smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(N(C)C)nn1 1756146 1169056434 /nfs/dbraw/zinc/05/64/34/1169056434.db2.gz JTEUFNQZAUZEGI-UHFFFAOYSA-N 0 0 166.228 0.609 10 0 ACAERN CCO[C@H](C)COC[C@@H](C)O 5861082 1169056662 /nfs/dbraw/zinc/05/66/62/1169056662.db2.gz QWOZZTWBWQMEPD-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN CCO[C@@H](C)COC[C@@H](C)O 5860514 1169056679 /nfs/dbraw/zinc/05/66/79/1169056679.db2.gz QWOZZTWBWQMEPD-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CCO[C@@H](C)COC[C@H](C)O 5860520 1169056814 /nfs/dbraw/zinc/05/68/14/1169056814.db2.gz QWOZZTWBWQMEPD-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN CCO[C@H](C)COC[C@H](C)O 5861088 1169056872 /nfs/dbraw/zinc/05/68/72/1169056872.db2.gz QWOZZTWBWQMEPD-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN COC[C@@H](C)NC(C)(C)C#N 17669844 1169057807 /nfs/dbraw/zinc/05/78/07/1169057807.db2.gz WVLMXLBWSIMTIM-SSDOTTSWSA-N 0 0 156.229 0.913 10 0 ACAERN COC[C@H](C)NC(C)(C)C#N 17669846 1169058783 /nfs/dbraw/zinc/05/87/83/1169058783.db2.gz WVLMXLBWSIMTIM-ZETCQYMHSA-N 0 0 156.229 0.913 10 0 ACAERN CCCCS(=O)(=O)NCCCO 19780803 1169059781 /nfs/dbraw/zinc/05/97/81/1169059781.db2.gz HWRYZVMDACTJMY-UHFFFAOYSA-N 0 0 195.284 0.088 10 0 ACAERN c1cnnc(N2CCC2)c1 23894536 1169060421 /nfs/dbraw/zinc/06/04/21/1169060421.db2.gz OHXNPCSZLNXTPD-UHFFFAOYSA-N 0 0 135.170 0.687 10 0 ACAERN O=C(N[C@@H]1C[C@H]1F)C1CC1 21212054 1169060546 /nfs/dbraw/zinc/06/05/46/1169060546.db2.gz KMNVOUBNRLEBHY-PHDIDXHHSA-N 0 0 143.161 0.623 10 0 ACAERN CCN(OC)C(=O)C1CC1 21377132 1169060619 /nfs/dbraw/zinc/06/06/19/1169060619.db2.gz BCLJRNRICUKPEN-UHFFFAOYSA-N 0 0 143.186 0.806 10 0 ACAERN COc1nnc2ccccn12 24550875 1169061840 /nfs/dbraw/zinc/06/18/40/1169061840.db2.gz HOIYTPDQBYBOOG-UHFFFAOYSA-N 0 0 149.153 0.738 10 0 ACAERN CC1(C)[C@@H]2CC[C@@]1(C(N)=O)C(=O)C2 26441544 1169062486 /nfs/dbraw/zinc/06/24/86/1169062486.db2.gz BEWPQFMAWODTOW-LDWIPMOCSA-N 0 0 181.235 0.867 10 0 ACAERN CN1CCOc2cnncc21 20975007 1169063510 /nfs/dbraw/zinc/06/35/10/1169063510.db2.gz WXCOPGYRIYLLST-UHFFFAOYSA-N 0 0 151.169 0.305 10 0 ACAERN Cc1ncc(CC(N)=O)s1 26441290 1169063836 /nfs/dbraw/zinc/06/38/36/1169063836.db2.gz AFWKFWJNNGUMOL-UHFFFAOYSA-N 0 0 156.210 0.479 10 0 ACAERN CC1=CCOC1 32181796 1169065837 /nfs/dbraw/zinc/06/58/37/1169065837.db2.gz GSDYNJRRFBBEJS-UHFFFAOYSA-N 0 0 84.118 0.963 10 0 ACAERN CC(C)CC(=O)NCCON 32005942 1169066873 /nfs/dbraw/zinc/06/68/73/1169066873.db2.gz XFUXMBXNWSHQAS-UHFFFAOYSA-N 0 0 160.217 0.039 10 0 ACAERN CCCS(=O)(=O)NC(C)(C)CO 32009300 1169066883 /nfs/dbraw/zinc/06/68/83/1169066883.db2.gz NKCLAYNFICBLMF-UHFFFAOYSA-N 0 0 195.284 0.087 10 0 ACAERN CC(C)COC(=O)C[C@@H](C)O 32166932 1169067359 /nfs/dbraw/zinc/06/73/59/1169067359.db2.gz DBUHENMJXAGYNE-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)[C@H](OC)C(F)(F)F 33992197 1169069079 /nfs/dbraw/zinc/06/90/79/1169069079.db2.gz VGLIPBCUHJNMGU-VKHMYHEASA-N 0 0 172.102 0.737 10 0 ACAERN COC(=O)[C@@H](OC)C(F)(F)F 33992198 1169069388 /nfs/dbraw/zinc/06/93/88/1169069388.db2.gz VGLIPBCUHJNMGU-GSVOUGTGSA-N 0 0 172.102 0.737 10 0 ACAERN O=c1ccc(-c2ccnnc2)c[nH]1 34112595 1169069544 /nfs/dbraw/zinc/06/95/44/1169069544.db2.gz ILQABLBGEHLDQF-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN COc1cncn2ncnc12 34133484 1169069744 /nfs/dbraw/zinc/06/97/44/1169069744.db2.gz CNYVYMFQTDHBER-UHFFFAOYSA-N 0 0 150.141 0.133 10 0 ACAERN CN(C)C(=S)Oc1cccnc1N 34267563 1169069843 /nfs/dbraw/zinc/06/98/43/1169069843.db2.gz AUAKHIDAFUXZFS-UHFFFAOYSA-N 0 0 197.263 0.889 10 0 ACAERN CC1(C)OC[C@H](COCCO)O1 34413699 1169071561 /nfs/dbraw/zinc/07/15/61/1169071561.db2.gz ITPCZXITADJLQS-ZETCQYMHSA-N 0 0 176.212 0.147 10 0 ACAERN COC(C[C@H](C)OCCO)OC 34479562 1169072090 /nfs/dbraw/zinc/07/20/90/1169072090.db2.gz ZXBCQQUFRCFUCN-ZETCQYMHSA-N 0 0 178.228 0.393 10 0 ACAERN CCCC[C@H](O)CN1CCOCC1 34496207 1169072253 /nfs/dbraw/zinc/07/22/53/1169072253.db2.gz IOEUXXOXTNYGRO-JTQLQIEISA-N 0 0 187.283 0.870 10 0 ACAERN COC(C[C@@H](C)OCCO)OC 34479564 1169072389 /nfs/dbraw/zinc/07/23/89/1169072389.db2.gz ZXBCQQUFRCFUCN-SSDOTTSWSA-N 0 0 178.228 0.393 10 0 ACAERN CCCC[C@@H](O)CN1CCOCC1 34496208 1169072547 /nfs/dbraw/zinc/07/25/47/1169072547.db2.gz IOEUXXOXTNYGRO-SNVBAGLBSA-N 0 0 187.283 0.870 10 0 ACAERN C#CCN(CC#C)C[C@@H]1CCCO1 35973343 1169073438 /nfs/dbraw/zinc/07/34/38/1169073438.db2.gz MJFQKHFISOVPSH-NSHDSACASA-N 0 0 177.247 0.734 10 0 ACAERN CC[C@@H](C)N[C@@H](C)C(=O)OC 37073954 1169073938 /nfs/dbraw/zinc/07/39/38/1169073938.db2.gz CFEGCIZNGXIRLT-RQJHMYQMSA-N 0 0 159.229 0.936 10 0 ACAERN COCCO[C@H](C)CC(=O)OC 35740505 1169074016 /nfs/dbraw/zinc/07/40/16/1169074016.db2.gz ZGWSBWYIAKGKHR-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN CCO[C@H](C)CC(=O)OC 35740481 1169074368 /nfs/dbraw/zinc/07/43/68/1169074368.db2.gz RXMNMWVSRVPANS-ZCFIWIBFSA-N 0 0 146.186 0.975 10 0 ACAERN CCCCCN(C)S(N)(=O)=O 37172041 1169074391 /nfs/dbraw/zinc/07/43/91/1169074391.db2.gz JTRRILHKROUMCC-UHFFFAOYSA-N 0 0 180.273 0.312 10 0 ACAERN CCOCCO[C@H](C)CC(=O)OC 35740485 1169074463 /nfs/dbraw/zinc/07/44/63/1169074463.db2.gz RWHQJVGDJDKPGF-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN O=C(C[C@H]1C[C@@H]2CC[C@H]1C2)NCCO 35100985 1169075131 /nfs/dbraw/zinc/07/51/31/1169075131.db2.gz MTNNMSIFKVQMRY-KXUCPTDWSA-N 0 0 197.278 0.921 10 0 ACAERN C#CCO[C@H](C)CC(=O)OC 35740656 1169075514 /nfs/dbraw/zinc/07/55/14/1169075514.db2.gz FSAUAKJKEOBUHN-SSDOTTSWSA-N 0 0 156.181 0.588 10 0 ACAERN CC[C@H](C)N[C@@H](C)C(=O)OC 37073955 1169075704 /nfs/dbraw/zinc/07/57/04/1169075704.db2.gz CFEGCIZNGXIRLT-BQBZGAKWSA-N 0 0 159.229 0.936 10 0 ACAERN COC(=O)NC[C@@H]1COC(C)(C)O1 35330672 1169076747 /nfs/dbraw/zinc/07/67/47/1169076747.db2.gz SGIMVOGCYVRPIG-ZCFIWIBFSA-N 0 0 189.211 0.494 10 0 ACAERN COC(=O)N(CCCO)C(C)C 38099772 1169077296 /nfs/dbraw/zinc/07/72/96/1169077296.db2.gz ORTDIZLSXMEWSR-UHFFFAOYSA-N 0 0 175.228 0.846 10 0 ACAERN COC(=O)CN[C@@H](C)Cc1ccco1 38093075 1169077626 /nfs/dbraw/zinc/07/76/26/1169077626.db2.gz XCPJWMUIIYCFIH-QMMMGPOBSA-N 0 0 197.234 0.973 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NCc1cn[nH]c1 37983208 1169079347 /nfs/dbraw/zinc/07/93/47/1169079347.db2.gz DXCOKNODQMLFFA-XPUUQOCRSA-N 0 0 179.223 0.682 10 0 ACAERN CSCCC(=O)NCc1cn[nH]c1 37986865 1169079677 /nfs/dbraw/zinc/07/96/77/1169079677.db2.gz YTWWKHLRMHZOTC-UHFFFAOYSA-N 0 0 199.279 0.779 10 0 ACAERN CCNC(=O)N(CCCO)C(C)C 38099761 1169080513 /nfs/dbraw/zinc/08/05/13/1169080513.db2.gz NQBDWTWCEQNHLQ-UHFFFAOYSA-N 0 0 188.271 0.809 10 0 ACAERN C[C@H](O)C(=O)OCC(C)(C)C 38212596 1169080692 /nfs/dbraw/zinc/08/06/92/1169080692.db2.gz PPGYDSDHDDWZIZ-LURJTMIESA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)CN[C@H](C)Cc1ccco1 38093076 1169080772 /nfs/dbraw/zinc/08/07/72/1169080772.db2.gz XCPJWMUIIYCFIH-MRVPVSSYSA-N 0 0 197.234 0.973 10 0 ACAERN C=CC(=O)N(CCC)CC(=O)N(C)C 38100588 1169080891 /nfs/dbraw/zinc/08/08/91/1169080891.db2.gz HIANWCJDQGWFMM-UHFFFAOYSA-N 0 0 198.266 0.499 10 0 ACAERN O=S(=O)(NCCF)C1CCCC1 39112459 1169082016 /nfs/dbraw/zinc/08/20/16/1169082016.db2.gz CPTPXPPBBCPNRG-UHFFFAOYSA-N 0 0 195.259 0.818 10 0 ACAERN CCc1ccc(=O)n(C)c1 38891891 1169082111 /nfs/dbraw/zinc/08/21/11/1169082111.db2.gz INMCFWIEXUDNTJ-UHFFFAOYSA-N 0 0 137.182 0.948 10 0 ACAERN CN(C)c1cc(N(C)C)ncn1 39220216 1169082880 /nfs/dbraw/zinc/08/28/80/1169082880.db2.gz QXIPZAPBGWATGS-UHFFFAOYSA-N 0 0 166.228 0.609 10 0 ACAERN CCC[C@H](C)[NH2+]CC[P@@](=O)([O-])O 38392193 1169082926 /nfs/dbraw/zinc/08/29/26/1169082926.db2.gz AHYKKFYHEKHFLH-ZETCQYMHSA-N 0 0 195.199 0.942 10 0 ACAERN COC(=O)COc1ncccc1N 38860799 1169083822 /nfs/dbraw/zinc/08/38/22/1169083822.db2.gz IBCASEQWCJDLNS-UHFFFAOYSA-N 0 0 182.179 0.216 10 0 ACAERN O=S1(=O)CCCN1C1CC1 39017395 1169083947 /nfs/dbraw/zinc/08/39/47/1169083947.db2.gz NCNKBYSRWGTQOP-UHFFFAOYSA-N 0 0 161.226 0.184 10 0 ACAERN COc1ccc2c(c1)C(=O)N(C)C2=O 39271475 1169085835 /nfs/dbraw/zinc/08/58/35/1169085835.db2.gz XBMAYZIUFPBRBD-UHFFFAOYSA-N 0 0 191.186 0.921 10 0 ACAERN COC[C@H]1COCO1 39310588 1169087079 /nfs/dbraw/zinc/08/70/79/1169087079.db2.gz CSGLGSJJQTTXRR-YFKPBYRVSA-N 0 0 118.132 0.006 10 0 ACAERN COC[C@@H]1COCO1 39310587 1169087362 /nfs/dbraw/zinc/08/73/62/1169087362.db2.gz CSGLGSJJQTTXRR-RXMQYKEDSA-N 0 0 118.132 0.006 10 0 ACAERN CCCNC(=S)N(C)CCO 39416058 1169087499 /nfs/dbraw/zinc/08/74/99/1169087499.db2.gz POCLIAFKAZTXHN-UHFFFAOYSA-N 0 0 176.285 0.195 10 0 ACAERN NC(=O)CSC1CC1 41364377 1169089474 /nfs/dbraw/zinc/08/94/74/1169089474.db2.gz CDNGPYRWMJHTLJ-UHFFFAOYSA-N 0 0 131.200 0.367 10 0 ACAERN Cc1c[nH]c(=O)c(F)c1 45814791 1169091060 /nfs/dbraw/zinc/09/10/60/1169091060.db2.gz DGEJXOUYBQECRG-UHFFFAOYSA-N 0 0 127.118 0.822 10 0 ACAERN CNC(=O)c1ccc(N)cc1C 44748020 1169091105 /nfs/dbraw/zinc/09/11/05/1169091105.db2.gz JYYYOWSDHHJLSS-UHFFFAOYSA-N 0 0 164.208 0.937 10 0 ACAERN CN(CCO)CC(=O)c1ccccc1 48013323 1169091120 /nfs/dbraw/zinc/09/11/20/1169091120.db2.gz OQQNLTSGVIPNHM-UHFFFAOYSA-N 0 0 193.246 0.793 10 0 ACAERN CNC(=O)Cc1cnc(C)s1 44881285 1169091220 /nfs/dbraw/zinc/09/12/20/1169091220.db2.gz FWDYNBBQMOQUGG-UHFFFAOYSA-N 0 0 170.237 0.740 10 0 ACAERN Cc1cccnc1NCCC(N)=O 51040938 1169093444 /nfs/dbraw/zinc/09/34/44/1169093444.db2.gz GYFOSOXJDBATHA-UHFFFAOYSA-N 0 0 179.223 0.677 10 0 ACAERN COC(=O)[C@H](C)NC(=O)NC1CC1 54457769 1169094003 /nfs/dbraw/zinc/09/40/03/1169094003.db2.gz PDPVAHQDKNGDCE-YFKPBYRVSA-N 0 0 186.211 0.010 10 0 ACAERN Cc1cc(CC(N)=O)cc(C)n1 57354322 1169095364 /nfs/dbraw/zinc/09/53/64/1169095364.db2.gz GMRMNJUHXDPPGB-UHFFFAOYSA-N 0 0 164.208 0.726 10 0 ACAERN Cc1cc(CC(N)=O)ccn1 57354321 1169096242 /nfs/dbraw/zinc/09/62/42/1169096242.db2.gz ABXGLRPJDZCFBK-UHFFFAOYSA-N 0 0 150.181 0.418 10 0 ACAERN CCOC[C@H]1COC(=O)O1 59713165 1169097793 /nfs/dbraw/zinc/09/77/93/1169097793.db2.gz VIISQQLGDWHGOM-YFKPBYRVSA-N 0 0 146.142 0.558 10 0 ACAERN COC[C@@H](C)[NH2+]Cc1cnc(C)cn1 61320786 1169098823 /nfs/dbraw/zinc/09/88/23/1169098823.db2.gz VXHWCTJTDWUQFI-SECBINFHSA-N 0 0 195.266 0.910 10 0 ACAERN CCCNc1nccnc1C(N)=O 60182401 1169099123 /nfs/dbraw/zinc/09/91/23/1169099123.db2.gz LOEBJJDLYLJAHS-UHFFFAOYSA-N 0 0 180.211 0.397 10 0 ACAERN Cc1cnc(C[NH2+]CC(C)(C)O)cn1 61321002 1169099633 /nfs/dbraw/zinc/09/96/33/1169099633.db2.gz MCAWRCQEJCZINB-UHFFFAOYSA-N 0 0 195.266 0.646 10 0 ACAERN CC[C@@H](O)C[NH2+]Cc1cnc(C)cn1 61321006 1169099899 /nfs/dbraw/zinc/09/98/99/1169099899.db2.gz NFELDRAKPRQRIB-SNVBAGLBSA-N 0 0 195.266 0.646 10 0 ACAERN CCON(CC)CCO 60005161 1169099957 /nfs/dbraw/zinc/09/99/57/1169099957.db2.gz SMGYGASWIKPJOF-UHFFFAOYSA-N 0 0 133.191 0.252 10 0 ACAERN COc1ccc(NC[C@H](C)O)nn1 59834842 1169100185 /nfs/dbraw/zinc/10/01/85/1169100185.db2.gz SUSCEJRTEAVQRR-LURJTMIESA-N 0 0 183.211 0.278 10 0 ACAERN CCCCNC(=S)NCCO 59926000 1169100523 /nfs/dbraw/zinc/10/05/23/1169100523.db2.gz UZNJLVIJEFPAOG-UHFFFAOYSA-N 0 0 176.285 0.243 10 0 ACAERN CCOC[C@@H]1COC(=O)O1 59713161 1169100588 /nfs/dbraw/zinc/10/05/88/1169100588.db2.gz VIISQQLGDWHGOM-RXMQYKEDSA-N 0 0 146.142 0.558 10 0 ACAERN Cc1cnc(C[NH2+]C[C@H](C)O)cn1 61320993 1169100699 /nfs/dbraw/zinc/10/06/99/1169100699.db2.gz KKIPGOBHCJREFU-QMMMGPOBSA-N 0 0 181.239 0.255 10 0 ACAERN CSCCCNC(N)=S 59756065 1169100708 /nfs/dbraw/zinc/10/07/08/1169100708.db2.gz ZMBHPXKKYAHSOP-UHFFFAOYSA-N 0 0 164.299 0.573 10 0 ACAERN CNC(=O)Cc1ccc(CO)cc1 79917578 1169102282 /nfs/dbraw/zinc/10/22/82/1169102282.db2.gz BDYDMRYPUIYCOY-UHFFFAOYSA-N 0 0 179.219 0.467 10 0 ACAERN C/C=C(/C)C(=O)NC 79032008 1169102969 /nfs/dbraw/zinc/10/29/69/1169102969.db2.gz MREZLUJXFNFQIH-PLNGDYQASA-N 0 0 113.160 0.699 10 0 ACAERN c1cnc(-c2cn[nH]c2)nc1 79088657 1169103718 /nfs/dbraw/zinc/10/37/18/1169103718.db2.gz AMETUQUGOTXZAB-UHFFFAOYSA-N 0 0 146.153 0.867 10 0 ACAERN c1cc2cncnn2c1 79185382 1169103816 /nfs/dbraw/zinc/10/38/16/1169103816.db2.gz KGRPHHFLPMPUBB-UHFFFAOYSA-N 0 0 119.127 0.729 10 0 ACAERN C[C@H](CO)COC1CCOCC1 79849022 1169103907 /nfs/dbraw/zinc/10/39/07/1169103907.db2.gz ISERRJGPAFRSFZ-MRVPVSSYSA-N 0 0 174.240 0.810 10 0 ACAERN NC(=O)CCC(F)F 79743063 1169104560 /nfs/dbraw/zinc/10/45/60/1169104560.db2.gz VLXDQCZJCLWRLA-UHFFFAOYSA-N 0 0 123.102 0.517 10 0 ACAERN OC1CN(Cc2ccc[nH]2)C1 82407639 1169111046 /nfs/dbraw/zinc/11/10/46/1169111046.db2.gz ZVKBLRLWEYIFGB-UHFFFAOYSA-N 0 0 152.197 0.191 10 0 ACAERN CC[C@@H](C)CNS(=O)(=O)CC 81570469 1169105646 /nfs/dbraw/zinc/10/56/46/1169105646.db2.gz VMWIYGJYYWPTEE-SSDOTTSWSA-N 0 0 179.285 0.972 10 0 ACAERN COCC(=O)N[C@@H]1CCC[C@H]1OC 81565821 1169105713 /nfs/dbraw/zinc/10/57/13/1169105713.db2.gz CKIULCDMLSOXIX-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CC[C@H](C)CNS(=O)(=O)CC 81570473 1169106078 /nfs/dbraw/zinc/10/60/78/1169106078.db2.gz VMWIYGJYYWPTEE-ZETCQYMHSA-N 0 0 179.285 0.972 10 0 ACAERN CCC(=O)OCC(=O)OC(C)C 82103924 1169106593 /nfs/dbraw/zinc/10/65/93/1169106593.db2.gz DUVRPFLJMFFZKG-UHFFFAOYSA-N 0 0 174.196 0.891 10 0 ACAERN CCc1nnc([C@@H](N)COC)o1 83340057 1169113791 /nfs/dbraw/zinc/11/37/91/1169113791.db2.gz HWPDZQTULKCPGP-YFKPBYRVSA-N 0 0 171.200 0.278 10 0 ACAERN Cc1cc(CC(N)=O)on1 82125198 1169107310 /nfs/dbraw/zinc/10/73/10/1169107310.db2.gz OMOOPTFANDHEJJ-UHFFFAOYSA-N 0 0 140.142 0.011 10 0 ACAERN CN(C)S(=O)(=O)CC(F)(F)F 82037059 1169107392 /nfs/dbraw/zinc/10/73/92/1169107392.db2.gz NDTAPOGWOAGGIF-UHFFFAOYSA-N 0 0 191.174 0.440 10 0 ACAERN C#CC(=O)NCCc1nccs1 82266296 1169108470 /nfs/dbraw/zinc/10/84/70/1169108470.db2.gz BEJMKHKCNNYQBJ-UHFFFAOYSA-N 0 0 180.232 0.435 10 0 ACAERN c1nc(-c2cn[nH]c2)c2nc[nH]c2n1 82392412 1169108825 /nfs/dbraw/zinc/10/88/25/1169108825.db2.gz OINIRIVPSBYMLO-UHFFFAOYSA-N 0 0 186.178 0.743 10 0 ACAERN Cc1cc(=O)n([C@@H](C)[C@H](C)O)cn1 82238476 1169109347 /nfs/dbraw/zinc/10/93/47/1169109347.db2.gz BZCWCQXTUMHTFA-YUMQZZPRSA-N 0 0 182.223 0.494 10 0 ACAERN Cn1ccc(Nc2ncccn2)n1 82435391 1169109586 /nfs/dbraw/zinc/10/95/86/1169109586.db2.gz ORTRFZWNUWGJDX-UHFFFAOYSA-N 0 0 175.195 0.954 10 0 ACAERN C[C@H](O)[C@@H](C)n1ncccc1=O 82381964 1169109721 /nfs/dbraw/zinc/10/97/21/1169109721.db2.gz FDWDEIOISHSNFG-RQJHMYQMSA-N 0 0 168.196 0.185 10 0 ACAERN [O-]c1cnn(C2CC[NH2+]CC2)c1 82403854 1169109737 /nfs/dbraw/zinc/10/97/37/1169109737.db2.gz OSYQTELYDJRXFM-UHFFFAOYSA-N 0 0 167.212 0.513 10 0 ACAERN CC(=O)NCCC[C@H](C)O 82222520 1169109764 /nfs/dbraw/zinc/10/97/64/1169109764.db2.gz ATRYNQWDQMKMLH-LURJTMIESA-N 0 0 145.202 0.284 10 0 ACAERN C[C@@H](O)[C@@H](C)n1ncccc1=O 82381959 1169109952 /nfs/dbraw/zinc/10/99/52/1169109952.db2.gz FDWDEIOISHSNFG-RNFRBKRXSA-N 0 0 168.196 0.185 10 0 ACAERN Cc1cnc(CN2CC[C@@H](O)C2)cn1 82388089 1169109972 /nfs/dbraw/zinc/10/99/72/1169109972.db2.gz MDBXHYOEOGNYPV-SNVBAGLBSA-N 0 0 193.250 0.352 10 0 ACAERN Cc1cc(=O)n([C@H](C)[C@@H](C)O)cn1 82238475 1169110012 /nfs/dbraw/zinc/11/00/12/1169110012.db2.gz BZCWCQXTUMHTFA-HTQZYQBOSA-N 0 0 182.223 0.494 10 0 ACAERN C[C@H](O)[C@H](C)n1ncccc1=O 82381962 1169110060 /nfs/dbraw/zinc/11/00/60/1169110060.db2.gz FDWDEIOISHSNFG-BQBZGAKWSA-N 0 0 168.196 0.185 10 0 ACAERN Cc1cc(=O)n([C@H](C)[C@H](C)O)cn1 82238477 1169110306 /nfs/dbraw/zinc/11/03/06/1169110306.db2.gz BZCWCQXTUMHTFA-SFYZADRCSA-N 0 0 182.223 0.494 10 0 ACAERN C[C@@H]([C@@H](C)O)n1ncccc1=O 82381957 1169110687 /nfs/dbraw/zinc/11/06/87/1169110687.db2.gz FDWDEIOISHSNFG-NKWVEPMBSA-N 0 0 168.196 0.185 10 0 ACAERN CC(=O)NCCC[C@@H](C)O 82222521 1169110739 /nfs/dbraw/zinc/11/07/39/1169110739.db2.gz ATRYNQWDQMKMLH-ZCFIWIBFSA-N 0 0 145.202 0.284 10 0 ACAERN Cc1cc(=O)n([C@@H](C)[C@@H](C)O)cn1 82238474 1169110827 /nfs/dbraw/zinc/11/08/27/1169110827.db2.gz BZCWCQXTUMHTFA-JGVFFNPUSA-N 0 0 182.223 0.494 10 0 ACAERN C#CC(=O)NCc1nccs1 82266261 1169110876 /nfs/dbraw/zinc/11/08/76/1169110876.db2.gz HOGLELHUMQEJRU-UHFFFAOYSA-N 0 0 166.205 0.393 10 0 ACAERN Cc1nnc([C@@H](N)Cc2c[nH]cn2)o1 83341903 1169112446 /nfs/dbraw/zinc/11/24/46/1169112446.db2.gz TVJRDWILBNZYAI-ZETCQYMHSA-N 0 0 193.210 0.344 10 0 ACAERN CC(C)Cc1nnc([C@H](N)CO)o1 83341024 1169112483 /nfs/dbraw/zinc/11/24/83/1169112483.db2.gz HNUOAVSVBIWSNI-ZCFIWIBFSA-N 0 0 185.227 0.260 10 0 ACAERN CCc1cnc(N)nc1C 83598437 1169112556 /nfs/dbraw/zinc/11/25/56/1169112556.db2.gz BCSSYWCWQRGLIY-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN Cc1cnc(NC[C@@H]2CNC(=O)C2)o1 82895870 1169112646 /nfs/dbraw/zinc/11/26/46/1169112646.db2.gz DSFACQPSWRAMST-ZETCQYMHSA-N 0 0 195.222 0.531 10 0 ACAERN Cn1ncc(N)c1C(=O)NC1CCC1 83745279 1169112866 /nfs/dbraw/zinc/11/28/66/1169112866.db2.gz JRALSPSUDMSWIO-UHFFFAOYSA-N 0 0 194.238 0.285 10 0 ACAERN CC(C)(C)Cc1nnc([C@H](N)CO)o1 83343170 1169113211 /nfs/dbraw/zinc/11/32/11/1169113211.db2.gz CZZCBCWLWKSQFN-ZCFIWIBFSA-N 0 0 199.254 0.650 10 0 ACAERN Cc1nnc([C@H](N)Cc2c[nH]cn2)o1 83341902 1169113410 /nfs/dbraw/zinc/11/34/10/1169113410.db2.gz TVJRDWILBNZYAI-SSDOTTSWSA-N 0 0 193.210 0.344 10 0 ACAERN Cc1cnc(NC[C@H]2CNC(=O)C2)o1 82895869 1169113610 /nfs/dbraw/zinc/11/36/10/1169113610.db2.gz DSFACQPSWRAMST-SSDOTTSWSA-N 0 0 195.222 0.531 10 0 ACAERN COC[C@H](N)c1nnc(CC(C)C)o1 83343172 1169113719 /nfs/dbraw/zinc/11/37/19/1169113719.db2.gz VPULHADLBKIMEL-ZETCQYMHSA-N 0 0 199.254 0.914 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1c(N)cnn1C 83745282 1169113821 /nfs/dbraw/zinc/11/38/21/1169113821.db2.gz QPHNGKYQCWJHDH-IYSWYEEDSA-N 0 0 194.238 0.141 10 0 ACAERN COC[C@H](N)c1nnc(C2CCC2)o1 83342715 1169113981 /nfs/dbraw/zinc/11/39/81/1169113981.db2.gz SUVIPISFTVXPMP-ZETCQYMHSA-N 0 0 197.238 0.983 10 0 ACAERN COC[C@H](N)c1nnc(C2CC2)o1 83340788 1169114060 /nfs/dbraw/zinc/11/40/60/1169114060.db2.gz CVFIBWWPANNKOT-LURJTMIESA-N 0 0 183.211 0.593 10 0 ACAERN C=CC(=O)NCc1c(C)nn(C)c1C 86109510 1169122638 /nfs/dbraw/zinc/12/26/38/1169122638.db2.gz BGMOZCYKLCNWON-UHFFFAOYSA-N 0 0 193.250 0.839 10 0 ACAERN CN(C(=O)c1c(N)cnn1C)C1CC1 83745070 1169114615 /nfs/dbraw/zinc/11/46/15/1169114615.db2.gz JNKJMKCBDKBVPC-UHFFFAOYSA-N 0 0 194.238 0.237 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CCC[C@@H]1O)C(=O)[O-] 84236114 1169115139 /nfs/dbraw/zinc/11/51/39/1169115139.db2.gz YVEFGXSASPJQMG-RNJXMRFFSA-N 0 0 187.239 0.210 10 0 ACAERN COC(=O)/C(C)=C/CN1CCOCC1 84002121 1169115151 /nfs/dbraw/zinc/11/51/51/1169115151.db2.gz SIBWOVXDXPERMI-YCRREMRBSA-N 0 0 199.250 0.438 10 0 ACAERN Nc1cc(-c2cncnc2)ncn1 84026524 1169115527 /nfs/dbraw/zinc/11/55/27/1169115527.db2.gz GCKZHWSTGDNWCE-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Cc1n[nH]cc1-n1nccc1N 84329956 1169115652 /nfs/dbraw/zinc/11/56/52/1169115652.db2.gz YJOCPXSAEHZMBV-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN CCn1cc(-c2cc(N)ncn2)cn1 84026468 1169116153 /nfs/dbraw/zinc/11/61/53/1169116153.db2.gz MXGFGAJWOUWDNT-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN O=C(NC[C@@H]1CCC[C@H]1O)NC1CC1 84230686 1169116507 /nfs/dbraw/zinc/11/65/07/1169116507.db2.gz GFIGEPUEGPIYIR-IONNQARKSA-N 0 0 198.266 0.609 10 0 ACAERN Nc1ccnn1-c1cncnc1 84329702 1169116531 /nfs/dbraw/zinc/11/65/31/1169116531.db2.gz WUGCYWPGEFKJSN-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccnn1-c1cccnc1 84329620 1169116576 /nfs/dbraw/zinc/11/65/76/1169116576.db2.gz PISKMWQYTVXPAK-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN CCc1nnc(C(C)=O)o1 84426165 1169116724 /nfs/dbraw/zinc/11/67/24/1169116724.db2.gz BAOITKUCDOLTPL-UHFFFAOYSA-N 0 0 140.142 0.835 10 0 ACAERN O=C(NC[C@H]1CCC[C@@H]1O)NC1CC1 84230693 1169116743 /nfs/dbraw/zinc/11/67/43/1169116743.db2.gz GFIGEPUEGPIYIR-APPZFPTMSA-N 0 0 198.266 0.609 10 0 ACAERN Cc1ncc(-n2nccc2N)cn1 84332825 1169116767 /nfs/dbraw/zinc/11/67/67/1169116767.db2.gz PYVHQTPYLLDHKY-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCCCNC(=O)N1CC(C)(O)C1 84353713 1169116794 /nfs/dbraw/zinc/11/67/94/1169116794.db2.gz XGJAIHQXRHKTPP-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN Nc1ccnn1-c1cn[nH]c1 84328080 1169116978 /nfs/dbraw/zinc/11/69/78/1169116978.db2.gz HCNATGNAXMLQOB-UHFFFAOYSA-N 0 0 149.157 0.178 10 0 ACAERN Cc1cc(C[C@H](C)O)on1 84286147 1169117318 /nfs/dbraw/zinc/11/73/18/1169117318.db2.gz HXTYDQUEZYJCNE-LURJTMIESA-N 0 0 141.170 0.906 10 0 ACAERN Cc1cc(C[C@@H](C)O)on1 84286146 1169117512 /nfs/dbraw/zinc/11/75/12/1169117512.db2.gz HXTYDQUEZYJCNE-ZCFIWIBFSA-N 0 0 141.170 0.906 10 0 ACAERN Cc1nnc(C[C@H](C)O)o1 84286263 1169117556 /nfs/dbraw/zinc/11/75/56/1169117556.db2.gz HTUMFSNSFIDFCP-BYPYZUCNSA-N 0 0 142.158 0.301 10 0 ACAERN Cc1nnc(C[C@@H](C)O)o1 84286262 1169117676 /nfs/dbraw/zinc/11/76/76/1169117676.db2.gz HTUMFSNSFIDFCP-SCSAIBSYSA-N 0 0 142.158 0.301 10 0 ACAERN Cc1cc(-n2nccc2N)n(C)n1 84333540 1169117778 /nfs/dbraw/zinc/11/77/78/1169117778.db2.gz SCNKNACZMPHEGN-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN O[C@@H]1CCC[C@H]1C[NH2+]Cc1ncc[nH]1 84229996 1169117865 /nfs/dbraw/zinc/11/78/65/1169117865.db2.gz JWTSQIXMVFWJBL-DTWKUNHWSA-N 0 0 195.266 0.660 10 0 ACAERN Cc1n[nH]c(C)c1-n1nccc1N 84333538 1169118004 /nfs/dbraw/zinc/11/80/04/1169118004.db2.gz XQANXTDASUWDTP-UHFFFAOYSA-N 0 0 177.211 0.794 10 0 ACAERN CCn1nccc1-c1cc(N)ncn1 84026792 1169118008 /nfs/dbraw/zinc/11/80/08/1169118008.db2.gz YOVKXWCYSWIZGX-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CCCCCC(=O)NC[C@@H](O)CO 85244821 1169119063 /nfs/dbraw/zinc/11/90/63/1169119063.db2.gz LOFQZUOFFKCLKK-MRVPVSSYSA-N 0 0 189.255 0.036 10 0 ACAERN CNC(=O)Cc1ccc(C)c(N)c1 84902210 1169119250 /nfs/dbraw/zinc/11/92/50/1169119250.db2.gz GNWHZUVDMUDDGT-UHFFFAOYSA-N 0 0 178.235 0.866 10 0 ACAERN Cc1cc2ncc(C)c(N)n2n1 84427520 1169119329 /nfs/dbraw/zinc/11/93/29/1169119329.db2.gz MWYGJOHKLMHURU-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1ccc(CC(N)=O)cc1N 84902196 1169120001 /nfs/dbraw/zinc/12/00/01/1169120001.db2.gz AASSKELWLIIYGE-UHFFFAOYSA-N 0 0 164.208 0.605 10 0 ACAERN OCC1CN(Cc2cnoc2)C1 84989084 1169120692 /nfs/dbraw/zinc/12/06/92/1169120692.db2.gz GGYWRQJQGWKRRC-UHFFFAOYSA-N 0 0 168.196 0.099 10 0 ACAERN C/C=C/C(=O)N[C@@H](CO)C(C)C 86129129 1169122419 /nfs/dbraw/zinc/12/24/19/1169122419.db2.gz GCZWEVUKJLGIBM-ZJELKQJVSA-N 0 0 171.240 0.696 10 0 ACAERN Nc1nccc(-c2cncnc2)n1 87203493 1169123939 /nfs/dbraw/zinc/12/39/39/1169123939.db2.gz KZIQWIDEFHNQLB-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN N#Cc1cncc(-c2ccnc(N)n2)c1 87282526 1169124032 /nfs/dbraw/zinc/12/40/32/1169124032.db2.gz CEGNXMLGZSMRKO-UHFFFAOYSA-N 0 0 197.201 0.992 10 0 ACAERN CCn1nccc1-c1ccnc(N)n1 87203915 1169124174 /nfs/dbraw/zinc/12/41/74/1169124174.db2.gz LYLVCSLBPUMHOE-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN N#Cc1cncc(-c2cc(N)ncn2)c1 87282524 1169124463 /nfs/dbraw/zinc/12/44/63/1169124463.db2.gz FFYGHXBPEMHVSO-UHFFFAOYSA-N 0 0 197.201 0.992 10 0 ACAERN O=c1ccc(-c2ncccn2)c[nH]1 88384900 1169126248 /nfs/dbraw/zinc/12/62/48/1169126248.db2.gz ZKFAHEUSOZNLEJ-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN CCNS(=O)(=O)[C@H](C)CC 88246486 1169126653 /nfs/dbraw/zinc/12/66/53/1169126653.db2.gz GKEYUCDNCKJZNE-ZCFIWIBFSA-N 0 0 165.258 0.724 10 0 ACAERN Cc1cc(F)ncc1C(N)=O 88347095 1169127419 /nfs/dbraw/zinc/12/74/19/1169127419.db2.gz KBSLBPFODQWSOD-UHFFFAOYSA-N 0 0 154.144 0.628 10 0 ACAERN C#CCN(C)CC(C)=O 88386680 1169127613 /nfs/dbraw/zinc/12/76/13/1169127613.db2.gz BZOZZXAEOZINOK-UHFFFAOYSA-N 0 0 125.171 0.140 10 0 ACAERN CCNS(=O)(=O)[C@@H](C)CC 88246489 1169127634 /nfs/dbraw/zinc/12/76/34/1169127634.db2.gz GKEYUCDNCKJZNE-LURJTMIESA-N 0 0 165.258 0.724 10 0 ACAERN c1cnc(CNCc2ccon2)cn1 88052749 1169127913 /nfs/dbraw/zinc/12/79/13/1169127913.db2.gz LFJRBZYGHXDHPF-UHFFFAOYSA-N 0 0 190.206 0.754 10 0 ACAERN CNC(=O)c1c(O)cccc1OC 95712073 1169130155 /nfs/dbraw/zinc/13/01/55/1169130155.db2.gz MYRXPRCEYHVWTF-UHFFFAOYSA-N 0 0 181.191 0.760 10 0 ACAERN CN(C)C(=O)c1ccc(O)cn1 95711593 1169130625 /nfs/dbraw/zinc/13/06/25/1169130625.db2.gz ZRPDRTVUKWZQPO-UHFFFAOYSA-N 0 0 166.180 0.489 10 0 ACAERN Nc1ncc(-c2cnccn2)cn1 96308164 1169132612 /nfs/dbraw/zinc/13/26/12/1169132612.db2.gz GGIPGPZERGNKMJ-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CN(C(=O)CCF)C1CC1 21408188 673913938 /nfs/dbraw/zinc/91/39/38/673913938.db2.gz RGCSBCJSTPPXBF-UHFFFAOYSA-N 0 0 145.177 0.967 10 0 ACAERN CCCNCC(F)(F)C(N)=O 757122840 673914490 /nfs/dbraw/zinc/91/44/90/673914490.db2.gz XXDPAKRXCOQPAV-UHFFFAOYSA-N 0 0 166.171 0.107 10 0 ACAERN NC(=O)C(F)(F)CNC1CCCC1 757122626 673914613 /nfs/dbraw/zinc/91/46/13/673914613.db2.gz SAEVGEPDNHBRHC-UHFFFAOYSA-N 0 0 192.209 0.639 10 0 ACAERN CCCCCNCC(F)(F)C(N)=O 757122623 673914798 /nfs/dbraw/zinc/91/47/98/673914798.db2.gz RTQCPWUXSQYOBO-UHFFFAOYSA-N 0 0 194.225 0.887 10 0 ACAERN C[C@H]1C[C@H]1NCC(F)(F)C(N)=O 757122864 673914802 /nfs/dbraw/zinc/91/48/02/673914802.db2.gz YPKKVMMAMOCLPL-CRCLSJGQSA-N 0 0 178.182 0.105 10 0 ACAERN CC(C)N(C)CC(F)(F)C(N)=O 757122884 673914890 /nfs/dbraw/zinc/91/48/90/673914890.db2.gz YSRASMLRLLBRNG-UHFFFAOYSA-N 0 0 180.198 0.447 10 0 ACAERN O=C(C=C1CCC1)N[C@@H]1C[C@H]1CO 306762159 673914940 /nfs/dbraw/zinc/91/49/40/673914940.db2.gz STVODVKBHAWDKC-DTWKUNHWSA-N 0 0 181.235 0.594 10 0 ACAERN NC(=O)C(F)(F)CNCC1CC1 757121907 673915010 /nfs/dbraw/zinc/91/50/10/673915010.db2.gz LWZCCDBNNYQRFU-UHFFFAOYSA-N 0 0 178.182 0.107 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)C1=COCC1 306764896 673915069 /nfs/dbraw/zinc/91/50/69/673915069.db2.gz VRGXLKFKWNMBOD-BQBZGAKWSA-N 0 0 185.223 0.176 10 0 ACAERN C/C=C(/C)C(=O)O[C@@H]1CCNC1=O 306764957 673915098 /nfs/dbraw/zinc/91/50/98/673915098.db2.gz VTLMEVVUHLATAE-FXHNIGACSA-N 0 0 183.207 0.384 10 0 ACAERN C[C@@H](NCC(F)(F)C(N)=O)C1CC1 757122643 673915114 /nfs/dbraw/zinc/91/51/14/673915114.db2.gz SKHVKYXWJADVPU-RXMQYKEDSA-N 0 0 192.209 0.495 10 0 ACAERN C[C@H](NCC(F)(F)C(N)=O)C1CC1 757122645 673915154 /nfs/dbraw/zinc/91/51/54/673915154.db2.gz SKHVKYXWJADVPU-YFKPBYRVSA-N 0 0 192.209 0.495 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)O[C@H]1CNC(=O)C1 306760934 673915173 /nfs/dbraw/zinc/91/51/73/673915173.db2.gz YRJULODXZQQAPB-XVMARJQXSA-N 0 0 183.207 0.074 10 0 ACAERN C[C@H](NC(=O)C1=COCC1)[C@@H](C)O 306764899 673915243 /nfs/dbraw/zinc/91/52/43/673915243.db2.gz VRGXLKFKWNMBOD-NKWVEPMBSA-N 0 0 185.223 0.176 10 0 ACAERN N=C(NN)c1occc1C1CC1 757122013 673915266 /nfs/dbraw/zinc/91/52/66/673915266.db2.gz NCDAUTYOFKLXLZ-UHFFFAOYSA-N 0 0 165.196 0.946 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)C1=COCC1 306764902 673915279 /nfs/dbraw/zinc/91/52/79/673915279.db2.gz VRGXLKFKWNMBOD-RNFRBKRXSA-N 0 0 185.223 0.176 10 0 ACAERN COCC(=O)OCC1CC1 306330106 673915828 /nfs/dbraw/zinc/91/58/28/673915828.db2.gz BJSZWJIQZZMCMK-UHFFFAOYSA-N 0 0 144.170 0.586 10 0 ACAERN C[C@H]1CSCCN1Cn1cnnc1 306336756 673915907 /nfs/dbraw/zinc/91/59/07/673915907.db2.gz GYXSEHQVQXRDIU-QMMMGPOBSA-N 0 0 198.295 0.673 10 0 ACAERN Nc1ccnc(CN2CC[C@@H]3C[C@@H]32)n1 306326909 673915975 /nfs/dbraw/zinc/91/59/75/673915975.db2.gz XHYQASQQGDAOME-SFYZADRCSA-N 0 0 190.250 0.653 10 0 ACAERN Cc1cn2c(n1)CN(CCF)CC2 306329398 673916164 /nfs/dbraw/zinc/91/61/64/673916164.db2.gz ZJGJZQAHVBWEJX-UHFFFAOYSA-N 0 0 183.230 0.977 10 0 ACAERN O=C([C@@H]1CCC=CO1)N1CCCO1 306323861 673916276 /nfs/dbraw/zinc/91/62/76/673916276.db2.gz KMOUYMYDAPHXIR-QMMMGPOBSA-N 0 0 183.207 0.843 10 0 ACAERN C[C@@H]1CSCCN1Cn1cnnc1 306336754 673916295 /nfs/dbraw/zinc/91/62/95/673916295.db2.gz GYXSEHQVQXRDIU-MRVPVSSYSA-N 0 0 198.295 0.673 10 0 ACAERN C[C@H](CC(N)=O)C1CC1 101231712 1169136022 /nfs/dbraw/zinc/13/60/22/1169136022.db2.gz DMCSLWFGKHAOPA-RXMQYKEDSA-N 0 0 127.187 0.908 10 0 ACAERN NC(=O)c1cnc2c(c1)CCC2 101236149 1169136213 /nfs/dbraw/zinc/13/62/13/1169136213.db2.gz WBGLUVPCMRGFIG-UHFFFAOYSA-N 0 0 162.192 0.669 10 0 ACAERN O=C(C1=COCC1)N1CCCC1 306480314 673916947 /nfs/dbraw/zinc/91/69/47/673916947.db2.gz GCHHOWSZVMXNRC-UHFFFAOYSA-N 0 0 167.208 0.913 10 0 ACAERN CCONC(=O)[C@H]1CCCOCC1 306481221 673916952 /nfs/dbraw/zinc/91/69/52/673916952.db2.gz FVMAJIJJZAXSLF-QMMMGPOBSA-N 0 0 187.239 0.871 10 0 ACAERN CCONC(=O)[C@@H]1CCCOCC1 306481219 673917016 /nfs/dbraw/zinc/91/70/16/673917016.db2.gz FVMAJIJJZAXSLF-MRVPVSSYSA-N 0 0 187.239 0.871 10 0 ACAERN CCONC(=O)c1nc(C)no1 306481209 673917037 /nfs/dbraw/zinc/91/70/37/673917037.db2.gz GNLZKTNUVJMNLG-UHFFFAOYSA-N 0 0 171.156 0.059 10 0 ACAERN Cc1noc2ncncc12 102283583 1169137103 /nfs/dbraw/zinc/13/71/03/1169137103.db2.gz ZEWMMGLTSOFDKP-UHFFFAOYSA-N 0 0 135.126 0.926 10 0 ACAERN CCCCNc1cnc(C(N)=O)cn1 103232863 1169137464 /nfs/dbraw/zinc/13/74/64/1169137464.db2.gz IZNITAIGDPLDGV-UHFFFAOYSA-N 0 0 194.238 0.788 10 0 ACAERN CONC(=O)c1nccc(C)n1 307214561 673918311 /nfs/dbraw/zinc/91/83/11/673918311.db2.gz ZWQWKLAONUUIKF-UHFFFAOYSA-N 0 0 167.168 0.076 10 0 ACAERN Cc1nonc1CNc1cccnn1 307214356 673918320 /nfs/dbraw/zinc/91/83/20/673918320.db2.gz ZPCNNTSNPZSTLN-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN CNC(=O)CC(=O)N1CCC1(C)C 307281797 673918509 /nfs/dbraw/zinc/91/85/09/673918509.db2.gz KDXMQYZRPIFQIP-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN CCC(=O)N1CCO[C@@H](C(F)F)C1 307297070 673918576 /nfs/dbraw/zinc/91/85/76/673918576.db2.gz PIFZUAMGMKIFSB-ZCFIWIBFSA-N 0 0 193.193 0.889 10 0 ACAERN CC[C@H](Nc1nccc(C)n1)C(N)=O 307298089 673918654 /nfs/dbraw/zinc/91/86/54/673918654.db2.gz SXJRRUUNNPBBIR-ZETCQYMHSA-N 0 0 194.238 0.461 10 0 ACAERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(O)C1 307299629 673918694 /nfs/dbraw/zinc/91/86/94/673918694.db2.gz VHQSCVOALWXRHM-XVKPBYJWSA-N 0 0 199.250 0.988 10 0 ACAERN Cn1cc(C(=O)OC2CCC2)nn1 307388111 673918991 /nfs/dbraw/zinc/91/89/91/673918991.db2.gz GKHXDBPIMRFARC-UHFFFAOYSA-N 0 0 181.195 0.524 10 0 ACAERN FCCN1CCOC[C@@]12CCOC2 307386333 673918998 /nfs/dbraw/zinc/91/89/98/673918998.db2.gz ARSGGRJXAZJOLU-VIFPVBQESA-N 0 0 189.230 0.447 10 0 ACAERN O=C([C@@H]1[C@H]2COC[C@H]21)N1CCCO1 307383845 673919004 /nfs/dbraw/zinc/91/90/04/673919004.db2.gz HVSPIMVKAXKFPS-JIGDXULJSA-N 0 0 183.207 0.043 10 0 ACAERN COC(=O)CSc1cccc[n+]1[O-] 104158546 1169138911 /nfs/dbraw/zinc/13/89/11/1169138911.db2.gz FGNFZSPOMUVVOY-UHFFFAOYSA-N 0 0 199.231 0.585 10 0 ACAERN FCCN1CCOC[C@]12CCOC2 307386331 673919088 /nfs/dbraw/zinc/91/90/88/673919088.db2.gz ARSGGRJXAZJOLU-SECBINFHSA-N 0 0 189.230 0.447 10 0 ACAERN C[C@@H]1CC[C@@H](O)CN1C(=O)C(F)F 307386514 673919256 /nfs/dbraw/zinc/91/92/56/673919256.db2.gz LRWSPEQIDCPXJJ-PHDIDXHHSA-N 0 0 193.193 0.623 10 0 ACAERN CC(C)=CC(=O)N[C@@H](C)[C@H](C)O 307423784 673919608 /nfs/dbraw/zinc/91/96/08/673919608.db2.gz NSVWELCQCYQQTA-YUMQZZPRSA-N 0 0 171.240 0.838 10 0 ACAERN Cc1nnc([C@H](C)NC2CSC2)[nH]1 307415878 673919619 /nfs/dbraw/zinc/91/96/19/673919619.db2.gz MZDBPHGGJHFBAW-YFKPBYRVSA-N 0 0 198.295 0.879 10 0 ACAERN CC(C)=CC(=O)N[C@@H](C)[C@@H](C)O 307423769 673919685 /nfs/dbraw/zinc/91/96/85/673919685.db2.gz NSVWELCQCYQQTA-JGVFFNPUSA-N 0 0 171.240 0.838 10 0 ACAERN COC(=O)N[C@H]1C[C@@H]1C 104583133 1169139735 /nfs/dbraw/zinc/13/97/35/1169139735.db2.gz RBYGZWPYGXZNDB-WHFBIAKZSA-N 0 0 129.159 0.751 10 0 ACAERN Cc1nnc([C@@H](C)NC2CSC2)[nH]1 307415877 673919890 /nfs/dbraw/zinc/91/98/90/673919890.db2.gz MZDBPHGGJHFBAW-RXMQYKEDSA-N 0 0 198.295 0.879 10 0 ACAERN CC(C)=CC(=O)N[C@H](C)[C@H](C)O 307423774 673919903 /nfs/dbraw/zinc/91/99/03/673919903.db2.gz NSVWELCQCYQQTA-SFYZADRCSA-N 0 0 171.240 0.838 10 0 ACAERN Nc1cc(Cl)cc[n+]1[O-] 104647513 1169139909 /nfs/dbraw/zinc/13/99/09/1169139909.db2.gz NQHGOILQTWBRPF-UHFFFAOYSA-N 0 0 144.561 0.556 10 0 ACAERN COC(=O)N[C@H]1C[C@H]1C 104583129 1169140092 /nfs/dbraw/zinc/14/00/92/1169140092.db2.gz RBYGZWPYGXZNDB-UHNVWZDZSA-N 0 0 129.159 0.751 10 0 ACAERN COC(=O)N[C@@H]1C[C@@H]1C 104583140 1169140132 /nfs/dbraw/zinc/14/01/32/1169140132.db2.gz RBYGZWPYGXZNDB-CRCLSJGQSA-N 0 0 129.159 0.751 10 0 ACAERN COC(=O)N[C@@H]1C[C@H]1C 104583137 1169140166 /nfs/dbraw/zinc/14/01/66/1169140166.db2.gz RBYGZWPYGXZNDB-RFZPGFLSSA-N 0 0 129.159 0.751 10 0 ACAERN C/C=C/C[S@](=O)CCOC 307442490 673920338 /nfs/dbraw/zinc/92/03/38/673920338.db2.gz ASLYCAGJYXUUDM-FSIBCCDJSA-N 0 0 162.254 0.958 10 0 ACAERN Cn1nnc(-c2ccccn2)n1 104371884 1169140272 /nfs/dbraw/zinc/14/02/72/1169140272.db2.gz IDTUROGNKUBIAR-UHFFFAOYSA-N 0 0 161.168 0.272 10 0 ACAERN C/C=C/C[S@@](=O)CCOC 307442494 673920425 /nfs/dbraw/zinc/92/04/25/673920425.db2.gz ASLYCAGJYXUUDM-HMDXOVGESA-N 0 0 162.254 0.958 10 0 ACAERN O=C(NCCO)Oc1ccc(F)cc1 107142068 1169140723 /nfs/dbraw/zinc/14/07/23/1169140723.db2.gz GHCUKXNLDALDHN-UHFFFAOYSA-N 0 0 199.181 0.906 10 0 ACAERN Cc1ncc(NCC(C)(C)O)cn1 107128388 1169140840 /nfs/dbraw/zinc/14/08/40/1169140840.db2.gz ICPZZWXJDSFMGZ-UHFFFAOYSA-N 0 0 181.239 0.968 10 0 ACAERN CS[C@H](C)C(=O)NN1CCCC1 307709992 673921058 /nfs/dbraw/zinc/92/10/58/673921058.db2.gz OBSVSMUFDPURSF-SSDOTTSWSA-N 0 0 188.296 0.865 10 0 ACAERN C[C@@H]1CCC(=O)CN1CCCCO 932869552 673921114 /nfs/dbraw/zinc/92/11/14/673921114.db2.gz NBIPEAGKFVKRKF-SECBINFHSA-N 0 0 185.267 0.812 10 0 ACAERN CS[C@@H](C)C(=O)NN1CCCC1 307709993 673921253 /nfs/dbraw/zinc/92/12/53/673921253.db2.gz OBSVSMUFDPURSF-ZETCQYMHSA-N 0 0 188.296 0.865 10 0 ACAERN C[S@@](=O)CCSc1ncc[nH]1 307706463 673921291 /nfs/dbraw/zinc/92/12/91/673921291.db2.gz XINXUBMUEOUSEK-LLVKDONJSA-N 0 0 190.293 0.880 10 0 ACAERN C[S@](=O)CCSc1ncc[nH]1 307706465 673921359 /nfs/dbraw/zinc/92/13/59/673921359.db2.gz XINXUBMUEOUSEK-NSHDSACASA-N 0 0 190.293 0.880 10 0 ACAERN CN(C#N)C(=O)C[C@H]1CCCOC1 307708701 673921456 /nfs/dbraw/zinc/92/14/56/673921456.db2.gz JWEQPXPTQHEGHI-MRVPVSSYSA-N 0 0 182.223 0.743 10 0 ACAERN CCOC(=O)C(=O)Cc1nccs1 107142290 1169141830 /nfs/dbraw/zinc/14/18/30/1169141830.db2.gz QPFWUKHGBLFWID-UHFFFAOYSA-N 0 0 199.231 0.818 10 0 ACAERN C[C@H]1CCC(=O)CN1CCCCO 932869553 673921688 /nfs/dbraw/zinc/92/16/88/673921688.db2.gz NBIPEAGKFVKRKF-VIFPVBQESA-N 0 0 185.267 0.812 10 0 ACAERN CN(C#N)C(=O)C[C@@H]1CCCOC1 307708702 673921703 /nfs/dbraw/zinc/92/17/03/673921703.db2.gz JWEQPXPTQHEGHI-QMMMGPOBSA-N 0 0 182.223 0.743 10 0 ACAERN CC(C)Cn1[n-]c(C[NH3+])cc1=O 107331915 1169142233 /nfs/dbraw/zinc/14/22/33/1169142233.db2.gz XTBYRKYRNLXVPK-UHFFFAOYSA-N 0 0 169.228 0.703 10 0 ACAERN COC(=O)N1CC[C@@H](C(C)=O)C1 107405911 1169142300 /nfs/dbraw/zinc/14/23/00/1169142300.db2.gz QUJROKQTITTWJC-SSDOTTSWSA-N 0 0 171.196 0.664 10 0 ACAERN CO[N-]C(=O)C[N@H+](C)C(C)C 307728503 673922051 /nfs/dbraw/zinc/92/20/51/673922051.db2.gz HRDCFDQIEHPSHB-UHFFFAOYSA-N 0 0 160.217 0.004 10 0 ACAERN CCONC(=O)N[C@H]1CCO[C@@H]1C 307736418 673922063 /nfs/dbraw/zinc/92/20/63/673922063.db2.gz RTZQTTSEHRATQQ-RQJHMYQMSA-N 0 0 188.227 0.415 10 0 ACAERN CSCCSc1nnnn1C 307735606 673922239 /nfs/dbraw/zinc/92/22/39/673922239.db2.gz YILXZRQHLADHJE-UHFFFAOYSA-N 0 0 190.297 0.665 10 0 ACAERN CCn1[n-]c(C[NH3+])cc1=O 107324270 1169142650 /nfs/dbraw/zinc/14/26/50/1169142650.db2.gz DEIPOAVUGAHYGL-UHFFFAOYSA-N 0 0 141.174 0.067 10 0 ACAERN CCONC(=O)N[C@H]1CCO[C@H]1C 307736414 673922360 /nfs/dbraw/zinc/92/23/60/673922360.db2.gz RTZQTTSEHRATQQ-BQBZGAKWSA-N 0 0 188.227 0.415 10 0 ACAERN CONC(=O)c1cn2ccnc2s1 307727290 673922376 /nfs/dbraw/zinc/92/23/76/673922376.db2.gz DCTYIWQLLOOIOV-UHFFFAOYSA-N 0 0 197.219 0.687 10 0 ACAERN COC(=O)N1CC[C@H](C(C)=O)C1 107405913 1169142834 /nfs/dbraw/zinc/14/28/34/1169142834.db2.gz QUJROKQTITTWJC-ZETCQYMHSA-N 0 0 171.196 0.664 10 0 ACAERN C[C@H](Cc1cnn(C)c1)C(N)=O 112933957 1169147580 /nfs/dbraw/zinc/14/75/80/1169147580.db2.gz AECHCTDLGUPJLZ-ZCFIWIBFSA-N 0 0 167.212 0.084 10 0 ACAERN COCCCn1cnc(Cl)n1 307726102 673922613 /nfs/dbraw/zinc/92/26/13/673922613.db2.gz CSIMUVVPFHUDRV-UHFFFAOYSA-N 0 0 175.619 0.968 10 0 ACAERN CONC(=O)C1(CCF)CC1 307730656 673922638 /nfs/dbraw/zinc/92/26/38/673922638.db2.gz KYPGMCFQDIFWJE-UHFFFAOYSA-N 0 0 161.176 0.804 10 0 ACAERN CN(CCF)Cc1cn[nH]c1 307726539 673922645 /nfs/dbraw/zinc/92/26/45/673922645.db2.gz DHKOZYOZCUOXFK-UHFFFAOYSA-N 0 0 157.192 0.811 10 0 ACAERN CCONC(=O)N[C@@H]1CCO[C@H]1C 307736416 673922651 /nfs/dbraw/zinc/92/26/51/673922651.db2.gz RTZQTTSEHRATQQ-NKWVEPMBSA-N 0 0 188.227 0.415 10 0 ACAERN C[C@@H](O)COC(=O)[C@@H]1C[C@H]1C 307736341 673922878 /nfs/dbraw/zinc/92/28/78/673922878.db2.gz AHCCSVOZFFKUAD-FSDSQADBSA-N 0 0 158.197 0.566 10 0 ACAERN [NH3+]Cc1cc(=O)n(C2CCOCC2)[n-]1 107365652 1169144246 /nfs/dbraw/zinc/14/42/46/1169144246.db2.gz GPAJNOCFHNEHSM-UHFFFAOYSA-N 0 0 197.238 0.399 10 0 ACAERN O=C(OCC(F)F)c1cc[nH]n1 308078883 673924550 /nfs/dbraw/zinc/92/45/50/673924550.db2.gz HOMUFOKLJYVEHD-UHFFFAOYSA-N 0 0 176.122 0.832 10 0 ACAERN O=C([O-])COC1CC[NH+](C2CC2)CC1 108375205 1169145345 /nfs/dbraw/zinc/14/53/45/1169145345.db2.gz NWTXWTOLNOISMB-UHFFFAOYSA-N 0 0 199.250 0.714 10 0 ACAERN CC(=O)OCC(=O)NCC(C)C 308011989 673925152 /nfs/dbraw/zinc/92/51/52/673925152.db2.gz GESGYJXKKKGDLH-UHFFFAOYSA-N 0 0 173.212 0.322 10 0 ACAERN C[N@@H+]1CCC[C@H](OCC(=O)[O-])CC1 108371296 1169145838 /nfs/dbraw/zinc/14/58/38/1169145838.db2.gz GSKHLNBAEALRFG-QMMMGPOBSA-N 0 0 187.239 0.572 10 0 ACAERN CCCNC(=S)NC1(CO)CC1 308009895 673925525 /nfs/dbraw/zinc/92/55/25/673925525.db2.gz FOMRMXNEBLMRCI-UHFFFAOYSA-N 0 0 188.296 0.385 10 0 ACAERN C[N@@H+]1CCC[C@@H](OCC(=O)[O-])CC1 108371300 1169146010 /nfs/dbraw/zinc/14/60/10/1169146010.db2.gz GSKHLNBAEALRFG-MRVPVSSYSA-N 0 0 187.239 0.572 10 0 ACAERN CCc1nc(N)ncc1F 113356203 1169146729 /nfs/dbraw/zinc/14/67/29/1169146729.db2.gz VDODLHRGLRLOSE-UHFFFAOYSA-N 0 0 141.149 0.760 10 0 ACAERN C=CC(=O)OC[C@H](C)OC[C@H](C)O 113267118 1169146891 /nfs/dbraw/zinc/14/68/91/1169146891.db2.gz KFBCKOGGYMGGHK-YUMQZZPRSA-N 0 0 188.223 0.502 10 0 ACAERN CNC(=S)NCC1(CCO)CC1 308154935 673926557 /nfs/dbraw/zinc/92/65/57/673926557.db2.gz OKFAGJPZXLEYDF-UHFFFAOYSA-N 0 0 188.296 0.243 10 0 ACAERN COC(=O)CC(CC(=O)OC)OC 112968286 1169147055 /nfs/dbraw/zinc/14/70/55/1169147055.db2.gz ZSOILRPTYLMTFJ-UHFFFAOYSA-N 0 0 190.195 0.128 10 0 ACAERN CC(C)C(=O)COC(=O)C1COC1 308155547 673926630 /nfs/dbraw/zinc/92/66/30/673926630.db2.gz QXHSRJIBBDSDLX-UHFFFAOYSA-N 0 0 186.207 0.401 10 0 ACAERN CCOC(=O)Cc1ccnc(N)c1 113282196 1169147093 /nfs/dbraw/zinc/14/70/93/1169147093.db2.gz BOXVERMAHNKZSP-UHFFFAOYSA-N 0 0 180.207 0.769 10 0 ACAERN CC(C)CC(=O)O[C@H]1CCNC1=O 308142946 673926668 /nfs/dbraw/zinc/92/66/68/673926668.db2.gz JULKZIBIWQGRFH-ZETCQYMHSA-N 0 0 185.223 0.464 10 0 ACAERN COC(=O)CSCCC1(O)CC1 308154408 673926702 /nfs/dbraw/zinc/92/67/02/673926702.db2.gz NYMIGDJSBHFABI-UHFFFAOYSA-N 0 0 190.264 0.808 10 0 ACAERN CCOC[C@H](C)NC(=O)NOC 308144094 673926737 /nfs/dbraw/zinc/92/67/37/673926737.db2.gz JBZSBBCYUFVHIP-LURJTMIESA-N 0 0 176.216 0.272 10 0 ACAERN CSCC(=O)NCc1ccon1 308141510 673926862 /nfs/dbraw/zinc/92/68/62/673926862.db2.gz HRIOEWKWVRPRJJ-UHFFFAOYSA-N 0 0 186.236 0.654 10 0 ACAERN CC(C)(CO)NC(=O)/C=C\C1CC1 308142948 673927029 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673927586 /nfs/dbraw/zinc/92/75/86/673927586.db2.gz DLKGBNKFSLDXOJ-UHFFFAOYSA-N 0 0 195.222 0.506 10 0 ACAERN [CH2]CC[NH3+] 112950464 1169148103 /nfs/dbraw/zinc/14/81/03/1169148103.db2.gz HMGHASUZGBMFEL-UHFFFAOYSA-N 0 0 58.104 0.169 10 0 ACAERN CON(C)C(=O)c1nn(C)cc1C 723420385 673927860 /nfs/dbraw/zinc/92/78/60/673927860.db2.gz FCXFZKORNHCMFW-UHFFFAOYSA-N 0 0 183.211 0.362 10 0 ACAERN O=C(COC(=O)C1CC1)C1CC1 308176982 673927867 /nfs/dbraw/zinc/92/78/67/673927867.db2.gz ZRRUQEZBNIKJNA-UHFFFAOYSA-N 0 0 168.192 0.919 10 0 ACAERN CSCCOC(=O)C1(C)COC1 308173716 673928263 /nfs/dbraw/zinc/92/82/63/673928263.db2.gz XZPWFFCFFJCXDX-UHFFFAOYSA-N 0 0 190.264 0.929 10 0 ACAERN C[C@@H](Cc1cnn(C)c1)C(N)=O 112933955 1169148722 /nfs/dbraw/zinc/14/87/22/1169148722.db2.gz AECHCTDLGUPJLZ-LURJTMIESA-N 0 0 167.212 0.084 10 0 ACAERN CCCOC(=O)NCCCO 113066822 1169148924 /nfs/dbraw/zinc/14/89/24/1169148924.db2.gz DUHCAKYJVSCCSW-UHFFFAOYSA-N 0 0 161.201 0.505 10 0 ACAERN Cc1cn(C)nc1CN(C)[C@@H](C)CO 723508638 673928690 /nfs/dbraw/zinc/92/86/90/673928690.db2.gz SMIJHBKZAGOSED-VIFPVBQESA-N 0 0 197.282 0.541 10 0 ACAERN COC[C@@H](C)[NH2+]Cc1nn(C)cc1C 723509128 673928742 /nfs/dbraw/zinc/92/87/42/673928742.db2.gz YTYVWIKPFNJELL-SECBINFHSA-N 0 0 197.282 0.853 10 0 ACAERN COC[C@H](C)[NH2+]Cc1nn(C)cc1C 723509129 673928748 /nfs/dbraw/zinc/92/87/48/673928748.db2.gz YTYVWIKPFNJELL-VIFPVBQESA-N 0 0 197.282 0.853 10 0 ACAERN CCCCN(CCC)S(N)(=O)=O 113505276 1169149391 /nfs/dbraw/zinc/14/93/91/1169149391.db2.gz VWCUIHVJRQSKHQ-UHFFFAOYSA-N 0 0 194.300 0.702 10 0 ACAERN Cc1cn(C)nc1CN(C)[C@H](C)CO 723508633 673928847 /nfs/dbraw/zinc/92/88/47/673928847.db2.gz SMIJHBKZAGOSED-SECBINFHSA-N 0 0 197.282 0.541 10 0 ACAERN Cc1cn(C)nc1CN(C)CCCO 723511464 673928867 /nfs/dbraw/zinc/92/88/67/673928867.db2.gz KYEIDGGNZMXYRJ-UHFFFAOYSA-N 0 0 197.282 0.543 10 0 ACAERN C=C[C@@H](OC)C(=O)OC 114228697 1169149472 /nfs/dbraw/zinc/14/94/72/1169149472.db2.gz IXKOMDFVTNEXJC-RXMQYKEDSA-N 0 0 130.143 0.360 10 0 ACAERN 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/nfs/dbraw/zinc/15/12/01/1169151201.db2.gz KTCOURKNAMCUED-UHFFFAOYSA-N 0 0 131.175 0.288 10 0 ACAERN COC(=O)CN(C)[C@H]1CC[C@@H]1OC 724211003 673934853 /nfs/dbraw/zinc/93/48/53/673934853.db2.gz JWWWQYSAHSJXBR-YUMQZZPRSA-N 0 0 187.239 0.269 10 0 ACAERN CN(C(=O)C(F)F)[C@@H]1CCOC1 234326995 673931290 /nfs/dbraw/zinc/93/12/90/673931290.db2.gz LSCNFZXEDNZNQZ-RXMQYKEDSA-N 0 0 179.166 0.499 10 0 ACAERN Cc1nc(C)c(Cn2ccnn2)o1 723655120 673931485 /nfs/dbraw/zinc/93/14/85/673931485.db2.gz XQBJBOUYCKMKAS-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCCF 308473926 673931540 /nfs/dbraw/zinc/93/15/40/673931540.db2.gz LLUAJKRJULWPTM-PHDIDXHHSA-N 0 0 190.170 0.308 10 0 ACAERN CO[C@@H](C)Cc1nc(N(C)C)no1 308466559 673931636 /nfs/dbraw/zinc/93/16/36/673931636.db2.gz JGIWBVLRCBJGRV-LURJTMIESA-N 0 0 185.227 0.713 10 0 ACAERN CCN1CC(F)(F)C1 114387833 1169152307 /nfs/dbraw/zinc/15/23/07/1169152307.db2.gz QWNYXDCVDPAVOO-UHFFFAOYSA-N 0 0 121.130 0.957 10 0 ACAERN 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308142240 673944434 /nfs/dbraw/zinc/94/44/34/673944434.db2.gz AADFORCZBOCKQK-SSDOTTSWSA-N 0 0 188.223 0.791 10 0 ACAERN CN(C(=O)NC1CC1)[C@H]1CCOC1 122815558 1169164182 /nfs/dbraw/zinc/16/41/82/1169164182.db2.gz QXVHDOYGOPWASA-QMMMGPOBSA-N 0 0 184.239 0.579 10 0 ACAERN CN(CC(F)F)c1ccnc(N)n1 123146608 1169164398 /nfs/dbraw/zinc/16/43/98/1169164398.db2.gz JUDJTBYJKWSWBY-UHFFFAOYSA-N 0 0 188.181 0.760 10 0 ACAERN COC(=O)COC(=O)c1cocn1 308434961 673944779 /nfs/dbraw/zinc/94/47/79/673944779.db2.gz VTPGNFYSONYJAQ-UHFFFAOYSA-N 0 0 185.135 0.004 10 0 ACAERN CN(C(=O)NC1CC1)[C@@H]1CCOC1 122815405 1169164704 /nfs/dbraw/zinc/16/47/04/1169164704.db2.gz QXVHDOYGOPWASA-MRVPVSSYSA-N 0 0 184.239 0.579 10 0 ACAERN CCCNC(=O)N(C)[C@H]1CCOC1 122816735 1169164818 /nfs/dbraw/zinc/16/48/18/1169164818.db2.gz LGALLUXQTNSMTO-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN CC(C)CNC(=O)c1ncoc1CN 721380589 673945290 /nfs/dbraw/zinc/94/52/90/673945290.db2.gz WCUOGISEHOZXRY-UHFFFAOYSA-N 0 0 197.238 0.519 10 0 ACAERN CC(=O)COC(=O)CC1(C)COC1 924109546 673945574 /nfs/dbraw/zinc/94/55/74/673945574.db2.gz FNTWZWKNVQQAFW-UHFFFAOYSA-N 0 0 186.207 0.545 10 0 ACAERN C[C@@H](CCO)Nc1cncc(N)c1 122479959 1169165556 /nfs/dbraw/zinc/16/55/56/1169165556.db2.gz OGYSKDBBUKAUFD-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN CCc1nc(Cc2cn[nH]c2)no1 924134589 673946628 /nfs/dbraw/zinc/94/66/28/673946628.db2.gz DUPLZHAEYYERDL-UHFFFAOYSA-N 0 0 178.195 0.946 10 0 ACAERN CC(C)S(=O)(=O)N[C@@H](C)CCO 123605065 1169167109 /nfs/dbraw/zinc/16/71/09/1169167109.db2.gz OSLIPULWPLMTSU-ZETCQYMHSA-N 0 0 195.284 0.085 10 0 ACAERN O=c1ccncn1Cc1ncccn1 123972009 1169167187 /nfs/dbraw/zinc/16/71/87/1169167187.db2.gz VDTZBDOVCWFXNF-UHFFFAOYSA-N 0 0 188.190 0.082 10 0 ACAERN CCC(=O)Cc1ccn(C)n1 124124205 1169167220 /nfs/dbraw/zinc/16/72/20/1169167220.db2.gz XHNPJXYKLIDXGX-UHFFFAOYSA-N 0 0 152.197 0.942 10 0 ACAERN CC(C)S(=O)(=O)NC1(C)CC1 124414450 1169167409 /nfs/dbraw/zinc/16/74/09/1169167409.db2.gz PZVHDHKYGPJYHD-UHFFFAOYSA-N 0 0 177.269 0.867 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181.235 0.644 10 0 ACAERN Cc1nc(C(=O)N[C@@H]2CC23CC3)no1 335057673 673948812 /nfs/dbraw/zinc/94/88/12/673948812.db2.gz OKIREFHDJPOMBQ-ZCFIWIBFSA-N 0 0 193.206 0.660 10 0 ACAERN COC1CN(C(=O)[C@@H]2CC23CC3)C1 335069842 673948843 /nfs/dbraw/zinc/94/88/43/673948843.db2.gz SGDXKZWPVJBSQT-QMMMGPOBSA-N 0 0 181.235 0.644 10 0 ACAERN O=C(N[C@@H]1CC12CC2)c1ccnnc1 335110721 673948978 /nfs/dbraw/zinc/94/89/78/673948978.db2.gz DCDHSDIVLVKZLW-MRVPVSSYSA-N 0 0 189.218 0.759 10 0 ACAERN COC(=O)CC(=O)N1CCCC1 58518436 673953100 /nfs/dbraw/zinc/95/31/00/673953100.db2.gz GAMWBIRNDXNLPK-UHFFFAOYSA-N 0 0 171.196 0.172 10 0 ACAERN O=C([C@H]1CC12CC2)N1CCCO1 335073788 673948944 /nfs/dbraw/zinc/94/89/44/673948944.db2.gz NAZKAJPEPJXNNR-SSDOTTSWSA-N 0 0 167.208 0.950 10 0 ACAERN CCCOC(=O)c1cnn(C)c1OC 840605982 673949188 /nfs/dbraw/zinc/94/91/88/673949188.db2.gz TVYIDGNLLFZTHX-UHFFFAOYSA-N 0 0 198.222 0.996 10 0 ACAERN CCNC(=O)[C@@H]1CCO[C@H]1C1CC1 722387051 673951542 /nfs/dbraw/zinc/95/15/42/673951542.db2.gz MQXCGBTUEJWIHW-BDAKNGLRSA-N 0 0 183.251 0.938 10 0 ACAERN O=C(CCF)N[C@H]1CCC[C@H]1CO 909375492 673949377 /nfs/dbraw/zinc/94/93/77/673949377.db2.gz WVJXPWOYPHPSFZ-YUMQZZPRSA-N 0 0 189.230 0.623 10 0 ACAERN C[C@@H](NC(=O)C1CCCCC1)C(N)=O 206168971 673949413 /nfs/dbraw/zinc/94/94/13/673949413.db2.gz AOXLYKJTOWEJIF-SSDOTTSWSA-N 0 0 198.266 0.557 10 0 ACAERN C[C@H](CO)N(C)c1nncs1 124581456 1169169831 /nfs/dbraw/zinc/16/98/31/1169169831.db2.gz JTHPAQBVOCMHIU-RXMQYKEDSA-N 0 0 173.241 0.355 10 0 ACAERN CSCC(=O)N[C@@H](C)[C@@H](C)O 307687943 673956622 /nfs/dbraw/zinc/95/66/22/673956622.db2.gz LLLWWIMVCXVPSA-NTSWFWBYSA-N 0 0 177.269 0.235 10 0 ACAERN COCC(C)(C)Nc1ncc(N)cn1 125292398 1169170614 /nfs/dbraw/zinc/17/06/14/1169170614.db2.gz ZBDHBEOMJVFBRW-UHFFFAOYSA-N 0 0 196.254 0.896 10 0 ACAERN C[C@@H](CO)N(C)c1nncs1 124581255 1169170859 /nfs/dbraw/zinc/17/08/59/1169170859.db2.gz JTHPAQBVOCMHIU-YFKPBYRVSA-N 0 0 173.241 0.355 10 0 ACAERN COC(=O)[C@@H]1CCN1C(=O)C1CCC1 260032760 673950924 /nfs/dbraw/zinc/95/09/24/673950924.db2.gz KMHSYACZZPJWHR-QMMMGPOBSA-N 0 0 197.234 0.560 10 0 ACAERN CCCNC(=O)NCC1(O)CCC1 125297702 1169171200 /nfs/dbraw/zinc/17/12/00/1169171200.db2.gz WORATMOVACMOEC-UHFFFAOYSA-N 0 0 186.255 0.611 10 0 ACAERN CCOC(=O)CNC[C@H](O)C(C)C 124849516 1169171689 /nfs/dbraw/zinc/17/16/89/1169171689.db2.gz FGQHCQWEGINZPC-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN CCOC(=O)CNC[C@@H](O)C(C)C 124849768 1169171749 /nfs/dbraw/zinc/17/17/49/1169171749.db2.gz FGQHCQWEGINZPC-MRVPVSSYSA-N 0 0 189.255 0.156 10 0 ACAERN CN(c1cccnn1)[C@@H]1CCC[C@H]1O 709626067 673951675 /nfs/dbraw/zinc/95/16/75/673951675.db2.gz CYRRUAPKFJGUPR-RKDXNWHRSA-N 0 0 193.250 0.826 10 0 ACAERN CC(=O)Nc1nc(C2CC2)no1 307541239 673956396 /nfs/dbraw/zinc/95/63/96/673956396.db2.gz AOCQTTBKKYTKEW-UHFFFAOYSA-N 0 0 167.168 0.905 10 0 ACAERN C/C=C/COC(=O)C1COC1 307545131 673956398 /nfs/dbraw/zinc/95/63/98/673956398.db2.gz AQEJHIFMBDFAJD-NSCUHMNNSA-N 0 0 156.181 0.752 10 0 ACAERN CCOC(=O)[C@H]1CN(C)C[C@H](C)O1 261118020 673951742 /nfs/dbraw/zinc/95/17/42/673951742.db2.gz CTWSFKFLCTXKST-JGVFFNPUSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)[C@H](C)N(C)c1ncc(C)o1 261143555 673951758 /nfs/dbraw/zinc/95/17/58/673951758.db2.gz OZJCKRHVEQMYKW-ZETCQYMHSA-N 0 0 198.222 0.981 10 0 ACAERN COC(=O)[C@@H](C)N(C)c1ncc(C)o1 261143554 673951769 /nfs/dbraw/zinc/95/17/69/673951769.db2.gz OZJCKRHVEQMYKW-SSDOTTSWSA-N 0 0 198.222 0.981 10 0 ACAERN CCOC(=O)[C@@H]1CN(C)C[C@@H](C)O1 261118022 673951793 /nfs/dbraw/zinc/95/17/93/673951793.db2.gz CTWSFKFLCTXKST-SFYZADRCSA-N 0 0 187.239 0.269 10 0 ACAERN CCOC(=O)[C@H]1CN(C)C[C@@H](C)O1 261118016 673951810 /nfs/dbraw/zinc/95/18/10/673951810.db2.gz CTWSFKFLCTXKST-HTQZYQBOSA-N 0 0 187.239 0.269 10 0 ACAERN CCOC(=O)COC1CC1 261080051 673951822 /nfs/dbraw/zinc/95/18/22/673951822.db2.gz RQFFLCZFCMKXPO-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN CC(C)[C@H](O)CNC(=O)NC1CC1 125500792 1169172394 /nfs/dbraw/zinc/17/23/94/1169172394.db2.gz LSEJCQGLUSNNDP-MRVPVSSYSA-N 0 0 186.255 0.465 10 0 ACAERN CC(C)[C@@H](O)CNC(=O)NC1CC1 125500990 1169172495 /nfs/dbraw/zinc/17/24/95/1169172495.db2.gz LSEJCQGLUSNNDP-QMMMGPOBSA-N 0 0 186.255 0.465 10 0 ACAERN COCC(C)(C)Nc1ccnc(N)n1 125714120 1169172501 /nfs/dbraw/zinc/17/25/01/1169172501.db2.gz IPSKGZBGFUDVLE-UHFFFAOYSA-N 0 0 196.254 0.896 10 0 ACAERN CN1CC(=O)N([C@H]2CCCOC2)C1=O 348361701 673952297 /nfs/dbraw/zinc/95/22/97/673952297.db2.gz QDQFNVSMQFOHLX-ZETCQYMHSA-N 0 0 198.222 0.059 10 0 ACAERN CCCCOC(=O)[C@@H]1COCCO1 94845464 673952354 /nfs/dbraw/zinc/95/23/54/673952354.db2.gz BINSIAWZTJJRTG-QMMMGPOBSA-N 0 0 188.223 0.745 10 0 ACAERN COC1CC(NC(=O)C2CC2)C1 230629694 673952495 /nfs/dbraw/zinc/95/24/95/673952495.db2.gz CMXYTBZDGVOBMR-UHFFFAOYSA-N 0 0 169.224 0.690 10 0 ACAERN CC(=O)N1CCCO1 125506319 1169172967 /nfs/dbraw/zinc/17/29/67/1169172967.db2.gz MQXPKJNBYZWPHX-UHFFFAOYSA-N 0 0 115.132 0.170 10 0 ACAERN Cc1cnnc(N2CC[C@@H](O)[C@H]2C)c1 894106166 673953095 /nfs/dbraw/zinc/95/30/95/673953095.db2.gz VWWPLTWQOKQUCE-RKDXNWHRSA-N 0 0 193.250 0.745 10 0 ACAERN CC(C)(CCO)Nc1ncc(N)cn1 125589814 1169173526 /nfs/dbraw/zinc/17/35/26/1169173526.db2.gz HNPOEVQLQCRWSU-UHFFFAOYSA-N 0 0 196.254 0.632 10 0 ACAERN COCC(C)(C)Nc1cc(N)ncn1 125713937 1169173782 /nfs/dbraw/zinc/17/37/82/1169173782.db2.gz QGXNDKPMPOOVJW-UHFFFAOYSA-N 0 0 196.254 0.896 10 0 ACAERN CONC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250278899 673953436 /nfs/dbraw/zinc/95/34/36/673953436.db2.gz HJPCUTKEYCTVRJ-KVSKUHBBSA-N 0 0 155.197 0.710 10 0 ACAERN CC(C)NC(=O)NC1(CO)CC1 126640386 1169174118 /nfs/dbraw/zinc/17/41/18/1169174118.db2.gz GXAIUYZATUKJQJ-UHFFFAOYSA-N 0 0 172.228 0.219 10 0 ACAERN CC(=O)NCc1ccnc(F)c1 204252531 673953908 /nfs/dbraw/zinc/95/39/08/673953908.db2.gz LYZZWFLFEIKIID-UHFFFAOYSA-N 0 0 168.171 0.857 10 0 ACAERN CCO[C@@H](C)C(=O)N[C@@]12COC[C@@H]1C2 894191059 673954102 /nfs/dbraw/zinc/95/41/02/673954102.db2.gz CMSGJAHYNYUINW-NRPADANISA-N 0 0 199.250 0.317 10 0 ACAERN CC[C@@H](OC)C(=O)N[C@@]12COC[C@@H]1C2 894187108 673954144 /nfs/dbraw/zinc/95/41/44/673954144.db2.gz HAHRIMNGOFGAGL-XKSSXDPKSA-N 0 0 199.250 0.317 10 0 ACAERN CC[C@H](C)C(=O)N[C@@]12COC[C@@H]1C2 894193815 673954200 /nfs/dbraw/zinc/95/42/00/673954200.db2.gz LSJNFBAAMIPUDE-NRPADANISA-N 0 0 183.251 0.938 10 0 ACAERN C/C=C/C(=O)N[C@@]12COC[C@@H]1C2 894196956 673954204 /nfs/dbraw/zinc/95/42/04/673954204.db2.gz JTBYNGPOGYMGQW-BKENRGPYSA-N 0 0 167.208 0.468 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)C1CC=CC1 894187962 673954291 /nfs/dbraw/zinc/95/42/91/673954291.db2.gz XLRNJXYSRFMMAD-ONGXEEELSA-N 0 0 193.246 0.858 10 0 ACAERN c1n[nH]nc1CCOCCOC1CC1 877882809 673954368 /nfs/dbraw/zinc/95/43/68/673954368.db2.gz AEKIAHAVAMYBSJ-UHFFFAOYSA-N 0 0 197.238 0.543 10 0 ACAERN CO[C@@H](C)CC(=O)N[C@@]12COC[C@@H]1C2 894188055 673954426 /nfs/dbraw/zinc/95/44/26/673954426.db2.gz PZPDHWIUESKOCW-NRPADANISA-N 0 0 199.250 0.317 10 0 ACAERN CO[C@H](C)CC(=O)N[C@@]12COC[C@@H]1C2 894188056 673954437 /nfs/dbraw/zinc/95/44/37/673954437.db2.gz PZPDHWIUESKOCW-WEDXCCLWSA-N 0 0 199.250 0.317 10 0 ACAERN CC[C@H](OC)C(=O)N[C@@]12COC[C@@H]1C2 894187105 673954441 /nfs/dbraw/zinc/95/44/41/673954441.db2.gz HAHRIMNGOFGAGL-NRPADANISA-N 0 0 199.250 0.317 10 0 ACAERN CCOCCC(=O)N[C@@]12COC[C@@H]1C2 894188103 673954540 /nfs/dbraw/zinc/95/45/40/673954540.db2.gz QOOOFMAALJJYCI-WPRPVWTQSA-N 0 0 199.250 0.318 10 0 ACAERN C/C=C\C(=O)N[C@@]12COC[C@@H]1C2 894196957 673954571 /nfs/dbraw/zinc/95/45/71/673954571.db2.gz JTBYNGPOGYMGQW-DSOXWHSRSA-N 0 0 167.208 0.468 10 0 ACAERN CC[C@@H](C)C(=O)N[C@@]12COC[C@@H]1C2 894193816 673954599 /nfs/dbraw/zinc/95/45/99/673954599.db2.gz LSJNFBAAMIPUDE-WEDXCCLWSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@]12COC[C@@H]1C2 894196860 673954632 /nfs/dbraw/zinc/95/46/32/673954632.db2.gz GFVYNZISHLPGMB-VEVYYDQMSA-N 0 0 181.235 0.548 10 0 ACAERN CC(C)CC(=O)N[C@@]12COC[C@@H]1C2 894197172 673954719 /nfs/dbraw/zinc/95/47/19/673954719.db2.gz NXDFCIRKKXNMLC-WPRPVWTQSA-N 0 0 183.251 0.938 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)c1cocn1 894187442 673954723 /nfs/dbraw/zinc/95/47/23/673954723.db2.gz JBZLUFISQITMES-RCOVLWMOSA-N 0 0 194.190 0.193 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)c1ccoc1 894193785 673954778 /nfs/dbraw/zinc/95/47/78/673954778.db2.gz KTHIPKYEVIPQAY-WPRPVWTQSA-N 0 0 193.202 0.798 10 0 ACAERN O=C(/C=C/C1CC1)N[C@@]12COC[C@@H]1C2 894187041 673954758 /nfs/dbraw/zinc/95/47/58/673954758.db2.gz YOAOVLBFNZDAMT-UEVFTQGLSA-N 0 0 193.246 0.858 10 0 ACAERN CC(C)OCC(=O)N[C@@]12COC[C@@H]1C2 894190300 673954781 /nfs/dbraw/zinc/95/47/81/673954781.db2.gz MEPMOFDPRRHJDE-WPRPVWTQSA-N 0 0 199.250 0.317 10 0 ACAERN CCO[C@H](C)C(=O)N[C@@]12COC[C@@H]1C2 894191060 673954806 /nfs/dbraw/zinc/95/48/06/673954806.db2.gz CMSGJAHYNYUINW-WEDXCCLWSA-N 0 0 199.250 0.317 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N[C@@]12COC[C@@H]1C2 894196859 673954839 /nfs/dbraw/zinc/95/48/39/673954839.db2.gz GFVYNZISHLPGMB-OORONAJNSA-N 0 0 181.235 0.548 10 0 ACAERN CCn1nccc1-c1cnc(N)nc1 127236586 1169175269 /nfs/dbraw/zinc/17/52/69/1169175269.db2.gz IQTMPIJDHOJDHG-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CSCC(=O)N[C@@]12COC[C@@H]1C2 894196452 673954903 /nfs/dbraw/zinc/95/49/03/673954903.db2.gz WXHOSUYEAODLIV-XPUUQOCRSA-N 0 0 187.264 0.255 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)C1CCC1 894196923 673954915 /nfs/dbraw/zinc/95/49/15/673954915.db2.gz IMQHSEWRTXTWMM-WPRPVWTQSA-N 0 0 181.235 0.692 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)c1ccon1 894188393 673954940 /nfs/dbraw/zinc/95/49/40/673954940.db2.gz XFHUNHKGTMYAAB-RCOVLWMOSA-N 0 0 194.190 0.193 10 0 ACAERN CCn1cc(-c2cnc(N)nc2)cn1 127235076 1169175379 /nfs/dbraw/zinc/17/53/79/1169175379.db2.gz TVOQWEUFZLNSKX-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN C[C@@H]1CN(c2nncs2)CC[C@@H]1O 127140739 1169175384 /nfs/dbraw/zinc/17/53/84/1169175384.db2.gz AZMSZGNPQVEZOP-RQJHMYQMSA-N 0 0 199.279 0.745 10 0 ACAERN COc1cc(NC[C@H](C)O)ccn1 127044319 1169175415 /nfs/dbraw/zinc/17/54/15/1169175415.db2.gz DXOMLLVQNHCHPY-ZETCQYMHSA-N 0 0 182.223 0.883 10 0 ACAERN CC(C)OC(=O)NC(C)(C)C(N)=O 127219716 1169175480 /nfs/dbraw/zinc/17/54/80/1169175480.db2.gz MUKMVQKBZINOOK-UHFFFAOYSA-N 0 0 188.227 0.385 10 0 ACAERN COC(=O)NCc1cnc(C)cn1 127305229 1169175500 /nfs/dbraw/zinc/17/55/00/1169175500.db2.gz YDCIZMMIZCOFMU-UHFFFAOYSA-N 0 0 181.195 0.641 10 0 ACAERN C[C@@H]1CN(C(=O)NC2CC2)CCN1C 127361266 1169175531 /nfs/dbraw/zinc/17/55/31/1169175531.db2.gz FRTWHRPWQXZHPW-MRVPVSSYSA-N 0 0 197.282 0.494 10 0 ACAERN C[C@H]1CN(c2nncs2)CC[C@@H]1O 127140955 1169175625 /nfs/dbraw/zinc/17/56/25/1169175625.db2.gz AZMSZGNPQVEZOP-BQBZGAKWSA-N 0 0 199.279 0.745 10 0 ACAERN CN(CCO)c1ccc2c(n1)CCC2 127634313 1169175749 /nfs/dbraw/zinc/17/57/49/1169175749.db2.gz SUISJJZLKWMVJG-UHFFFAOYSA-N 0 0 192.262 0.999 10 0 ACAERN CC(C)OC(=O)NCCn1ccnn1 127783318 1169175988 /nfs/dbraw/zinc/17/59/88/1169175988.db2.gz ZUFHTRLVGGCVKH-UHFFFAOYSA-N 0 0 198.226 0.413 10 0 ACAERN Cn1ncc(CNc2cnccn2)n1 306791444 673955790 /nfs/dbraw/zinc/95/57/90/673955790.db2.gz XQGGQZJINUESJM-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN CNC(=S)NCCCCF 306791924 673955795 /nfs/dbraw/zinc/95/57/95/673955795.db2.gz ZIEMUFONNOGBPT-UHFFFAOYSA-N 0 0 164.249 0.830 10 0 ACAERN CCNC(=O)NCc1cnc(C)cn1 127304504 1169176403 /nfs/dbraw/zinc/17/64/03/1169176403.db2.gz PVQJAUSVRZKKJZ-UHFFFAOYSA-N 0 0 194.238 0.604 10 0 ACAERN CO[N-]C(=O)[C@@H]1CCO[C@@H]1C(C)C 306795058 673955827 /nfs/dbraw/zinc/95/58/27/673955827.db2.gz IIXIBJXPILEYSA-HTQZYQBOSA-N 0 0 187.239 0.725 10 0 ACAERN CC(C)C(=O)O[C@H]1CCNC1=O 306799251 673955833 /nfs/dbraw/zinc/95/58/33/673955833.db2.gz MUSFNSJLPUXSGH-LURJTMIESA-N 0 0 171.196 0.074 10 0 ACAERN CC(=O)NOC[C@H]1CCO[C@H](C)C1 306796621 673955869 /nfs/dbraw/zinc/95/58/69/673955869.db2.gz WRWFWVYULMNWPR-APPZFPTMSA-N 0 0 187.239 0.869 10 0 ACAERN CO[N-]C(=O)[C@H]1CCO[C@@H]1C(C)C 306795059 673955886 /nfs/dbraw/zinc/95/58/86/673955886.db2.gz IIXIBJXPILEYSA-JGVFFNPUSA-N 0 0 187.239 0.725 10 0 ACAERN CC(C)(C)NC(=O)NC1(CO)CC1 126640606 1169176635 /nfs/dbraw/zinc/17/66/35/1169176635.db2.gz BUEFOJPTMRKPCO-UHFFFAOYSA-N 0 0 186.255 0.609 10 0 ACAERN C[C@@H]1OCC[N@H+](C[C@H](O)C2CC2)[C@H]1C 307330509 673956057 /nfs/dbraw/zinc/95/60/57/673956057.db2.gz NPSUZPVJRHVEMK-QXEWZRGKSA-N 0 0 199.294 0.867 10 0 ACAERN CON(C)C(=O)c1nc(C)ns1 307333997 673956073 /nfs/dbraw/zinc/95/60/73/673956073.db2.gz FSCLABNTUMHXOC-UHFFFAOYSA-N 0 0 187.224 0.480 10 0 ACAERN CC(=O)OCc1ccc(N)nc1 307334105 673956081 /nfs/dbraw/zinc/95/60/81/673956081.db2.gz FUIFVFSSPPMJKC-UHFFFAOYSA-N 0 0 166.180 0.727 10 0 ACAERN C[C@@H]1OCC[N@H+](C[C@@H](O)C2CC2)[C@H]1C 307330508 673956088 /nfs/dbraw/zinc/95/60/88/673956088.db2.gz NPSUZPVJRHVEMK-ATZCPNFKSA-N 0 0 199.294 0.867 10 0 ACAERN C[C@@H]1OCC[N@H+](C[C@H](O)C2CC2)[C@@H]1C 307330512 673956092 /nfs/dbraw/zinc/95/60/92/673956092.db2.gz NPSUZPVJRHVEMK-YWVKMMECSA-N 0 0 199.294 0.867 10 0 ACAERN C[C@@H]1OCC[N@H+](C[C@@H](O)C2CC2)[C@@H]1C 307330511 673956118 /nfs/dbraw/zinc/95/61/18/673956118.db2.gz NPSUZPVJRHVEMK-WCABBAIRSA-N 0 0 199.294 0.867 10 0 ACAERN C[C@H](O)COC(=O)[C@H]1C[C@@H]1C 307545058 673956379 /nfs/dbraw/zinc/95/63/79/673956379.db2.gz AHCCSVOZFFKUAD-ACZMJKKPSA-N 0 0 158.197 0.566 10 0 ACAERN O=C(O[C@@H]1CCOC1)C1=COCC1 307688237 673956519 /nfs/dbraw/zinc/95/65/19/673956519.db2.gz FDBVVZJAWQULFH-MRVPVSSYSA-N 0 0 184.191 0.623 10 0 ACAERN O=C(OCC(F)F)C1COC1 307688157 673956655 /nfs/dbraw/zinc/95/66/55/673956655.db2.gz LPPOLFSENLXUON-UHFFFAOYSA-N 0 0 166.123 0.441 10 0 ACAERN CCOCSCC(=O)NC 307686517 673956723 /nfs/dbraw/zinc/95/67/23/673956723.db2.gz CVUYJTTUBNZSGA-UHFFFAOYSA-N 0 0 163.242 0.460 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]1CNC(=O)C1CC1 895015097 673957044 /nfs/dbraw/zinc/95/70/44/673957044.db2.gz SJFQAPLZDIOJGA-HTQZYQBOSA-N 0 0 197.234 0.322 10 0 ACAERN COC(=O)N(C)C1CCOCC1 128756982 1169177581 /nfs/dbraw/zinc/17/75/81/1169177581.db2.gz ZYSJYZGMRHLFJI-UHFFFAOYSA-N 0 0 173.212 0.864 10 0 ACAERN CCCC(=O)NC[C@@H]1C[C@@H]1C(=O)OC 895014762 673956956 /nfs/dbraw/zinc/95/69/56/673956956.db2.gz NLKQYOLQXJNLHK-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN C=C(CS(C)(=O)=O)C(=O)OCC 141404190 673956966 /nfs/dbraw/zinc/95/69/66/673956966.db2.gz PANYXKXCQVQOTD-UHFFFAOYSA-N 0 0 192.236 0.150 10 0 ACAERN CC(C)(CCO)NC(=O)NC1CC1 128639975 1169177594 /nfs/dbraw/zinc/17/75/94/1169177594.db2.gz PZNDTRHKXSSGSM-UHFFFAOYSA-N 0 0 186.255 0.609 10 0 ACAERN C/C=C\C(=O)NC[C@H]1C[C@H]1C(=O)OC 895014821 673957078 /nfs/dbraw/zinc/95/70/78/673957078.db2.gz OLWVFJMFFINVJD-PYWFFMSPSA-N 0 0 197.234 0.488 10 0 ACAERN C/C=C/C(=O)NC[C@H]1C[C@H]1C(=O)OC 895014820 673957117 /nfs/dbraw/zinc/95/71/17/673957117.db2.gz OLWVFJMFFINVJD-ATXJSMISSA-N 0 0 197.234 0.488 10 0 ACAERN COC(=O)[C@@H](F)CNC(=O)C1CC1 895033382 673957121 /nfs/dbraw/zinc/95/71/21/673957121.db2.gz IQMGHHHNZCJJJQ-LURJTMIESA-N 0 0 189.186 0.024 10 0 ACAERN C[C@H](O)CCN(C)Cc1nncn1C 128550530 1169177973 /nfs/dbraw/zinc/17/79/73/1169177973.db2.gz UGHYTQZPMGLFFO-QMMMGPOBSA-N 0 0 198.270 0.018 10 0 ACAERN C[C@@H](O)CCN(C)Cc1nncn1C 128550774 1169178037 /nfs/dbraw/zinc/17/80/37/1169178037.db2.gz UGHYTQZPMGLFFO-MRVPVSSYSA-N 0 0 198.270 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728764173 673959033 /nfs/dbraw/zinc/95/90/33/673959033.db2.gz FKMLODFTTNDPJL-UHFFFAOYSA-N 0 0 197.234 0.562 10 0 ACAERN CCN(CCC(N)=O)C(=O)C=C(C)C 928825619 673959466 /nfs/dbraw/zinc/95/94/66/673959466.db2.gz CRYGETCAUMYFLJ-UHFFFAOYSA-N 0 0 198.266 0.677 10 0 ACAERN OC[C@@H](O)CSC/C=C\Cl 144607640 673959513 /nfs/dbraw/zinc/95/95/13/673959513.db2.gz QEMAWVAZZOKZMJ-KERABAKMSA-N 0 0 182.672 0.825 10 0 ACAERN C/C=C\C(=O)N(CC)CCC(N)=O 928821239 673959522 /nfs/dbraw/zinc/95/95/22/673959522.db2.gz NSGZHPAQMGPKJV-HYXAFXHYSA-N 0 0 184.239 0.286 10 0 ACAERN CCN(CCC(N)=O)C(=O)[C@@H]1C[C@@H]1C 928826422 673959535 /nfs/dbraw/zinc/95/95/35/673959535.db2.gz SUUGOEJFLZIQGS-JGVFFNPUSA-N 0 0 198.266 0.366 10 0 ACAERN CCN(CCC(N)=O)C(=O)[C@H]1C[C@H]1C 928826423 673959555 /nfs/dbraw/zinc/95/95/55/673959555.db2.gz SUUGOEJFLZIQGS-SFYZADRCSA-N 0 0 198.266 0.366 10 0 ACAERN C/C=C/C(=O)N(CC)CCC(N)=O 928821237 673959595 /nfs/dbraw/zinc/95/95/95/673959595.db2.gz NSGZHPAQMGPKJV-HWKANZROSA-N 0 0 184.239 0.286 10 0 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/nfs/dbraw/zinc/96/07/48/673960748.db2.gz RBTPDWNTHIAZJR-WAYWQWQTSA-N 0 0 199.250 0.974 10 0 ACAERN C=C/C(C)=C/CC(=O)N1CCOCN1 928948675 673960792 /nfs/dbraw/zinc/96/07/92/673960792.db2.gz LESKKKVIGUNEIG-RUDMXATFSA-N 0 0 196.250 0.830 10 0 ACAERN CO[C@@H](C)C(=O)NCCCF 378936326 673960870 /nfs/dbraw/zinc/96/08/70/673960870.db2.gz DKFRXGNQGGEAGK-LURJTMIESA-N 0 0 163.192 0.497 10 0 ACAERN O=C(/C=C/C1CC1)NC[C@@H]1COCO1 861973257 673960890 /nfs/dbraw/zinc/96/08/90/673960890.db2.gz ZNYDGJNOIOBKPD-CDAZIORVSA-N 0 0 197.234 0.442 10 0 ACAERN CN1C[C@H](C(=O)OCC2CC2)CC1=O 729189800 673960894 /nfs/dbraw/zinc/96/08/94/673960894.db2.gz HTAKIPDUTJGZSZ-MRVPVSSYSA-N 0 0 197.234 0.418 10 0 ACAERN O=C(/C=C/C1CC1)NC[C@H]1COCO1 861973258 673960908 /nfs/dbraw/zinc/96/09/08/673960908.db2.gz ZNYDGJNOIOBKPD-NWALNABHSA-N 0 0 197.234 0.442 10 0 ACAERN O=C(/C=C/C1CC1)N1CCOCN1 928951600 673960922 /nfs/dbraw/zinc/96/09/22/673960922.db2.gz UYSIPQLYNXVQKX-ONEGZZNKSA-N 0 0 182.223 0.274 10 0 ACAERN CC(=O)N(C)CC(=O)OC[C@H]1C[C@@H]1C 729188998 673960929 /nfs/dbraw/zinc/96/09/29/673960929.db2.gz NCULYXOIWBUSNS-IONNQARKSA-N 0 0 199.250 0.664 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)N1CCOCN1 928949177 673960933 /nfs/dbraw/zinc/96/09/33/673960933.db2.gz QHUUMWSPXDFLOI-IUCAKERBSA-N 0 0 198.266 0.599 10 0 ACAERN C=C/C(C)=C\CC(=O)N1CCOCN1 928948676 673960958 /nfs/dbraw/zinc/96/09/58/673960958.db2.gz LESKKKVIGUNEIG-WTKPLQERSA-N 0 0 196.250 0.830 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)N1CCOCN1 928949174 673960998 /nfs/dbraw/zinc/96/09/98/673960998.db2.gz QHUUMWSPXDFLOI-DTWKUNHWSA-N 0 0 198.266 0.599 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)N1CCOCN1 928949180 673960987 /nfs/dbraw/zinc/96/09/87/673960987.db2.gz QHUUMWSPXDFLOI-RKDXNWHRSA-N 0 0 198.266 0.599 10 0 ACAERN CC(=O)N(C)CC(=O)OC[C@@H]1C[C@@H]1C 729188997 673961066 /nfs/dbraw/zinc/96/10/66/673961066.db2.gz NCULYXOIWBUSNS-CBAPKCEASA-N 0 0 199.250 0.664 10 0 ACAERN C/C=C\CNC(=O)CC1(O)CCC1 863111999 673961483 /nfs/dbraw/zinc/96/14/83/673961483.db2.gz BCGHMMQAVAFCGI-IHWYPQMZSA-N 0 0 183.251 0.984 10 0 ACAERN C[C@@H](O)CCCn1cc(N)cn1 388430406 673961486 /nfs/dbraw/zinc/96/14/86/673961486.db2.gz NAWNKTQQKACYMW-SSDOTTSWSA-N 0 0 169.228 0.626 10 0 ACAERN C/C=C/CNC(=O)CC1(O)CCC1 863112007 673961501 /nfs/dbraw/zinc/96/15/01/673961501.db2.gz BCGHMMQAVAFCGI-NSCUHMNNSA-N 0 0 183.251 0.984 10 0 ACAERN OCC1CN(Cc2ccc(F)cn2)C1 129967293 1169182719 /nfs/dbraw/zinc/18/27/19/1169182719.db2.gz PUYIPQNARSKHRF-UHFFFAOYSA-N 0 0 196.225 0.645 10 0 ACAERN CCCOCCCNS(C)(=O)=O 131075786 1169182737 /nfs/dbraw/zinc/18/27/37/1169182737.db2.gz SBVZCYFQKSTGJE-UHFFFAOYSA-N 0 0 195.284 0.352 10 0 ACAERN COc1ccc2nc(N)ncc2n1 148544902 673961887 /nfs/dbraw/zinc/96/18/87/673961887.db2.gz QRUICPOOVMMWBY-UHFFFAOYSA-N 0 0 176.179 0.616 10 0 ACAERN CNC(=S)N(C)CCSC 130092738 1169183597 /nfs/dbraw/zinc/18/35/97/1169183597.db2.gz LLOAEJWNKOXDNG-UHFFFAOYSA-N 0 0 178.326 0.786 10 0 ACAERN COC(=O)C=Cc1cc[nH]n1 84817817 673963249 /nfs/dbraw/zinc/96/32/49/673963249.db2.gz KOCYHWZSFYSFOS-NSCUHMNNSA-N 0 0 152.153 0.596 10 0 ACAERN CNOCC(C)C 133179734 1169185214 /nfs/dbraw/zinc/18/52/14/1169185214.db2.gz KPLYHBZDMCGABQ-UHFFFAOYSA-N 0 0 103.165 0.793 10 0 ACAERN CC(=O)NOC(C)(C)C 133447108 1169185268 /nfs/dbraw/zinc/18/52/68/1169185268.db2.gz XUEJFMWOFQHSDE-UHFFFAOYSA-N 0 0 131.175 0.853 10 0 ACAERN O=c1ncccn1Cc1ccccn1 132646323 1169185347 /nfs/dbraw/zinc/18/53/47/1169185347.db2.gz IVZWTMYQDWTIET-UHFFFAOYSA-N 0 0 187.202 0.687 10 0 ACAERN O=C(NCC1(CCO)CC1)NC1CC1 133026768 1169185587 /nfs/dbraw/zinc/18/55/87/1169185587.db2.gz GSARXXCIJDDISX-UHFFFAOYSA-N 0 0 198.266 0.611 10 0 ACAERN CCOCCC(=O)N1CCCO1 164340166 673964708 /nfs/dbraw/zinc/96/47/08/673964708.db2.gz WOVAVPUOYMSFFG-UHFFFAOYSA-N 0 0 173.212 0.577 10 0 ACAERN CCOCCCC(=O)N1CCCO1 164349734 673964865 /nfs/dbraw/zinc/96/48/65/673964865.db2.gz GRURHBDXJCACCV-UHFFFAOYSA-N 0 0 187.239 0.967 10 0 ACAERN CC[C@@H](CO)[NH2+]Cc1cncnc1 54767167 673965424 /nfs/dbraw/zinc/96/54/24/673965424.db2.gz JYIXILDWHUTMEC-VIFPVBQESA-N 0 0 181.239 0.337 10 0 ACAERN NC(=O)CCOC1CCC(=O)CC1 132529283 1169186860 /nfs/dbraw/zinc/18/68/60/1169186860.db2.gz SAEOWZCLYPSJSH-UHFFFAOYSA-N 0 0 185.223 0.390 10 0 ACAERN COC(=O)[C@H](C)NCc1cncnc1 54767627 673965499 /nfs/dbraw/zinc/96/54/99/673965499.db2.gz NVGMHJZRGWGGIP-ZETCQYMHSA-N 0 0 195.222 0.128 10 0 ACAERN CCC(=O)OC[C@H](C)[N+](=O)[O-] 163771224 673965566 /nfs/dbraw/zinc/96/55/66/673965566.db2.gz YBNJSSGNHLSYBP-YFKPBYRVSA-N 0 0 161.157 0.605 10 0 ACAERN CC(=O)NCC1(CCO)CC1 133168678 1169187045 /nfs/dbraw/zinc/18/70/45/1169187045.db2.gz SUBYZZGRIYRPEQ-UHFFFAOYSA-N 0 0 157.213 0.285 10 0 ACAERN CCOC[C@H](C)[NH2+]Cc1cncnc1 54768170 673965717 /nfs/dbraw/zinc/96/57/17/673965717.db2.gz ZSKLRILGCVEXRI-VIFPVBQESA-N 0 0 195.266 0.991 10 0 ACAERN CC[C@H](CO)[NH2+]Cc1cncnc1 54767168 673965784 /nfs/dbraw/zinc/96/57/84/673965784.db2.gz JYIXILDWHUTMEC-SECBINFHSA-N 0 0 181.239 0.337 10 0 ACAERN C[C@H]1C[C@@H]1[NH2+]Cc1cncnc1 54768237 673965901 /nfs/dbraw/zinc/96/59/01/673965901.db2.gz YXWJKVDBUYSCQC-CBAPKCEASA-N 0 0 163.224 0.975 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+]Cc1cncnc1 54768236 673965914 /nfs/dbraw/zinc/96/59/14/673965914.db2.gz YXWJKVDBUYSCQC-APPZFPTMSA-N 0 0 163.224 0.975 10 0 ACAERN CC(C)CONC(=O)c1nccn1C 134122669 1169187908 /nfs/dbraw/zinc/18/79/08/1169187908.db2.gz CWUSNQPKSHSOIW-UHFFFAOYSA-N 0 0 197.238 0.738 10 0 ACAERN Cn1ccnc1CN1CCCC(=O)C1 134167939 1169187973 /nfs/dbraw/zinc/18/79/73/1169187973.db2.gz YAJUBJJXLRTSNL-UHFFFAOYSA-N 0 0 193.250 0.585 10 0 ACAERN NC(=O)COC(=O)c1cccc(O)c1 224343591 673966609 /nfs/dbraw/zinc/96/66/09/673966609.db2.gz VYARYOHHVXKVOH-UHFFFAOYSA-N 0 0 195.174 0.034 10 0 ACAERN COC(=O)CCCN1CCCC(=O)C1 134187379 1169188070 /nfs/dbraw/zinc/18/80/70/1169188070.db2.gz JSSXZWAHAUYABF-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CC(C)OC(=O)N[C@H](C)CCO 133910748 1169188182 /nfs/dbraw/zinc/18/81/82/1169188182.db2.gz SNLSMGTXGASCIA-SSDOTTSWSA-N 0 0 175.228 0.892 10 0 ACAERN CCCC(=O)NC[C@H](O)C(F)(F)F 225080583 673967123 /nfs/dbraw/zinc/96/71/23/673967123.db2.gz XUIJHMUVVDKALD-YFKPBYRVSA-N 0 0 199.172 0.826 10 0 ACAERN CCCOC(=O)C1(O)CCC1 225086596 673967145 /nfs/dbraw/zinc/96/71/45/673967145.db2.gz DKROWJALYHRBEY-UHFFFAOYSA-N 0 0 158.197 0.855 10 0 ACAERN COCCCC[C@@H]([NH3+])C(=O)[O-] 157274501 673967260 /nfs/dbraw/zinc/96/72/60/673967260.db2.gz IWFJEBFFMZRRQR-ZCFIWIBFSA-N 0 0 161.201 0.215 10 0 ACAERN COCCCC[C@H]([NH3+])C(=O)[O-] 157274352 673967333 /nfs/dbraw/zinc/96/73/33/673967333.db2.gz IWFJEBFFMZRRQR-LURJTMIESA-N 0 0 161.201 0.215 10 0 ACAERN O=C1CCCN(CCCCO)C1 134122381 1169188788 /nfs/dbraw/zinc/18/87/88/1169188788.db2.gz TYLPRQNZHCIEEP-UHFFFAOYSA-N 0 0 171.240 0.424 10 0 ACAERN CC(C)OC(=O)N[C@@H](C)CCO 133910555 1169188838 /nfs/dbraw/zinc/18/88/38/1169188838.db2.gz SNLSMGTXGASCIA-ZETCQYMHSA-N 0 0 175.228 0.892 10 0 ACAERN C[C@H]1CC[C@@H](C)C[C@@]1([NH3+])c1nnn[n-]1 82861848 1430003650 /nfs/dbraw/zinc/00/36/50/1430003650.db2.gz PKGNSYREOYDUTK-FJXKBIBVSA-N 0 0 195.270 0.810 10 0 ACAERN CCC(=O)OCCC(=O)N(C)C 167606706 673968076 /nfs/dbraw/zinc/96/80/76/673968076.db2.gz GENZZDBCNMGTLS-UHFFFAOYSA-N 0 0 173.212 0.418 10 0 ACAERN CC[C@H](O)CC(=O)OCC[C@H](C)O 226079577 673968185 /nfs/dbraw/zinc/96/81/85/673968185.db2.gz RASHUOBJQZJUAH-YUMQZZPRSA-N 0 0 190.239 0.462 10 0 ACAERN C[C@H](C(=O)N1CCCO1)n1cncn1 226096775 673968268 /nfs/dbraw/zinc/96/82/68/673968268.db2.gz FUPITRYTCOZBHZ-SSDOTTSWSA-N 0 0 196.210 0.003 10 0 ACAERN CCOCC(=O)Nc1cn(C)nc1C 226221122 673968340 /nfs/dbraw/zinc/96/83/40/673968340.db2.gz OWMVOTYKBCHCIG-UHFFFAOYSA-N 0 0 197.238 0.704 10 0 ACAERN COCC(=O)Nc1cn(C)nc1C 226221145 673968368 /nfs/dbraw/zinc/96/83/68/673968368.db2.gz QNRDRLIYJNTDAD-UHFFFAOYSA-N 0 0 183.211 0.313 10 0 ACAERN O=C(c1cncnc1)N1CCCO1 226097114 673968407 /nfs/dbraw/zinc/96/84/07/673968407.db2.gz NJEXTUYQDBHAOE-UHFFFAOYSA-N 0 0 179.179 0.254 10 0 ACAERN C=CC(=O)NCC[C@H](C)[S@@](C)=O 135378742 1169189789 /nfs/dbraw/zinc/18/97/89/1169189789.db2.gz AMYXHZVBFVNEMG-MADCSZMMSA-N 0 0 189.280 0.446 10 0 ACAERN CC[C@@H](O)CC(=O)OCC[C@H](C)O 226079587 673968535 /nfs/dbraw/zinc/96/85/35/673968535.db2.gz RASHUOBJQZJUAH-JGVFFNPUSA-N 0 0 190.239 0.462 10 0 ACAERN C=CC(=O)NCC[C@@H](C)[S@](C)=O 135378725 1169189909 /nfs/dbraw/zinc/18/99/09/1169189909.db2.gz AMYXHZVBFVNEMG-JMCQJSRRSA-N 0 0 189.280 0.446 10 0 ACAERN O=C(Nc1cncnc1)C(F)F 226405920 673968952 /nfs/dbraw/zinc/96/89/52/673968952.db2.gz BPXHJNYUQCKRIR-UHFFFAOYSA-N 0 0 173.122 0.680 10 0 ACAERN O=C(NCC[C@H]1CCOC1)C(F)F 226405845 673969038 /nfs/dbraw/zinc/96/90/38/673969038.db2.gz QRYLHLSKDDWUKV-LURJTMIESA-N 0 0 193.193 0.794 10 0 ACAERN C[C@H](NC(=O)C(F)F)c1cn[nH]c1 226405216 673969041 /nfs/dbraw/zinc/96/90/41/673969041.db2.gz ONPKTIJOPUBKQN-BYPYZUCNSA-N 0 0 189.165 0.852 10 0 ACAERN CCOC(=O)[C@@H](NC=O)C(C)C 167913342 673969058 /nfs/dbraw/zinc/96/90/58/673969058.db2.gz IBVZPXKXXSPSDB-ZETCQYMHSA-N 0 0 173.212 0.320 10 0 ACAERN CN(c1ccc(N)cn1)[C@H]1CCOC1 134631723 1169190296 /nfs/dbraw/zinc/19/02/96/1169190296.db2.gz XFOAVWPBDWUTSD-VIFPVBQESA-N 0 0 193.250 0.889 10 0 ACAERN CN(c1cc(N)ncn1)[C@H]1CCOC1 134805378 1169190333 /nfs/dbraw/zinc/19/03/33/1169190333.db2.gz FFRKMDDXVUXVEC-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN O=C(NCC[C@@H]1CCOC1)C(F)F 226405841 673969139 /nfs/dbraw/zinc/96/91/39/673969139.db2.gz QRYLHLSKDDWUKV-ZCFIWIBFSA-N 0 0 193.193 0.794 10 0 ACAERN COC1CC(NC(=O)C(F)F)C1 226405854 673969144 /nfs/dbraw/zinc/96/91/44/673969144.db2.gz LRIZIGAXCLOWLQ-UHFFFAOYSA-N 0 0 179.166 0.545 10 0 ACAERN NC(=O)CCCCn1ccc(N)n1 59357842 673969729 /nfs/dbraw/zinc/96/97/29/673969729.db2.gz KBWHMHDRPUAGLB-UHFFFAOYSA-N 0 0 182.227 0.121 10 0 ACAERN C=CC(=O)NCC[C@@H](C)[S@@](C)=O 135378762 1169191761 /nfs/dbraw/zinc/19/17/61/1169191761.db2.gz AMYXHZVBFVNEMG-KRTXAFLBSA-N 0 0 189.280 0.446 10 0 ACAERN CN1CCN(C(=O)[C@@H]2CC2(C)C)CC1 228630383 673970781 /nfs/dbraw/zinc/97/07/81/673970781.db2.gz CSZUFRLWYZFYMX-VIFPVBQESA-N 0 0 196.294 0.807 10 0 ACAERN C=CC(=O)NCC[C@H](C)[S@](C)=O 135378709 1169191971 /nfs/dbraw/zinc/19/19/71/1169191971.db2.gz AMYXHZVBFVNEMG-JVXZTZIISA-N 0 0 189.280 0.446 10 0 ACAERN CN(c1ccnc(N)n1)[C@H]1CCOC1 134806553 1169192026 /nfs/dbraw/zinc/19/20/26/1169192026.db2.gz HKUFVKVULMKVTJ-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN C#C[C@@H](C)NC(=O)[C@@H]1OCC[C@@H]1C 228871055 673971026 /nfs/dbraw/zinc/97/10/26/673971026.db2.gz BJCUZMARQQFYKW-DJLDLDEBSA-N 0 0 181.235 0.549 10 0 ACAERN C[C@@H](NCC(N)=O)c1cncs1 229109597 673971455 /nfs/dbraw/zinc/97/14/55/673971455.db2.gz KMKQOBVDRSRLFH-RXMQYKEDSA-N 0 0 185.252 0.279 10 0 ACAERN C[C@H](NCC(N)=O)c1cncs1 229109606 673971773 /nfs/dbraw/zinc/97/17/73/673971773.db2.gz KMKQOBVDRSRLFH-YFKPBYRVSA-N 0 0 185.252 0.279 10 0 ACAERN COC(=O)Nc1cnoc1 136347664 1169193441 /nfs/dbraw/zinc/19/34/41/1169193441.db2.gz SSRZOCKUMQESCS-UHFFFAOYSA-N 0 0 142.114 0.853 10 0 ACAERN CC(=O)Nc1cccc(CC(N)=O)c1 137914178 1169193474 /nfs/dbraw/zinc/19/34/74/1169193474.db2.gz GWQKJYWKYUMMGS-UHFFFAOYSA-N 0 0 192.218 0.673 10 0 ACAERN CCN(C)C(=O)C1=NN(C)C(=O)CC1 914500600 673972926 /nfs/dbraw/zinc/97/29/26/673972926.db2.gz DWNDYUWIEUTXPI-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN CCN(C)C(=S)NCCCOC 136399356 1169193844 /nfs/dbraw/zinc/19/38/44/1169193844.db2.gz IMGWDOUNOFOXEL-UHFFFAOYSA-N 0 0 190.312 0.849 10 0 ACAERN CCN(CC)C(=O)C[C@H](C)O 136349223 1169194455 /nfs/dbraw/zinc/19/44/55/1169194455.db2.gz KEMFIWCUWVHWDK-ZETCQYMHSA-N 0 0 159.229 0.626 10 0 ACAERN COCCONC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250162277 673973677 /nfs/dbraw/zinc/97/36/77/673973677.db2.gz DZDJAZVQUZUFMS-AYMMMOKOSA-N 0 0 199.250 0.727 10 0 ACAERN CC(=O)OC1CCOCC1 32162482 673973733 /nfs/dbraw/zinc/97/37/33/673973733.db2.gz JAROKJKPBZZIQN-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN C[C@@H](N[C@H]1CNOC1)c1cscn1 703288136 673973970 /nfs/dbraw/zinc/97/39/70/673973970.db2.gz ANHQRKLFKUPVLQ-RQJHMYQMSA-N 0 0 199.279 0.697 10 0 ACAERN C[C@H](N[C@@H]1CNOC1)c1cscn1 703288134 673973992 /nfs/dbraw/zinc/97/39/92/673973992.db2.gz ANHQRKLFKUPVLQ-NKWVEPMBSA-N 0 0 199.279 0.697 10 0 ACAERN C/C=C/C(=O)N1CC2(CCCO2)C1 702865638 673980901 /nfs/dbraw/zinc/98/09/01/673980901.db2.gz KMTWMKFANLWNTP-DUXPYHPUSA-N 0 0 181.235 0.954 10 0 ACAERN CC(=O)NCCc1ccccc1N 137481823 1169195156 /nfs/dbraw/zinc/19/51/56/1169195156.db2.gz OHFGOQCGETWIJO-UHFFFAOYSA-N 0 0 178.235 0.947 10 0 ACAERN C[C@H](N[C@@H]1CNOC1)c1ccccn1 703320984 673981903 /nfs/dbraw/zinc/98/19/03/673981903.db2.gz VUQFNOROSJTFTF-DTWKUNHWSA-N 0 0 193.250 0.636 10 0 ACAERN CS(=O)(=O)NC1CC(F)(F)C1 137681171 1169195505 /nfs/dbraw/zinc/19/55/05/1169195505.db2.gz PMBNYYUZOMOWDQ-UHFFFAOYSA-N 0 0 185.195 0.333 10 0 ACAERN CCON(C)C(C)=O 137898819 1169195646 /nfs/dbraw/zinc/19/56/46/1169195646.db2.gz NAWUEJBIHGXWBE-UHFFFAOYSA-N 0 0 117.148 0.416 10 0 ACAERN CCN(C)C(=S)NCCOC 136399532 1169195654 /nfs/dbraw/zinc/19/56/54/1169195654.db2.gz QEYXSMQMCXJTKN-UHFFFAOYSA-N 0 0 176.285 0.459 10 0 ACAERN Cn1[n-]nnc1=[NH+][C@@]12CCCC[C@@H]1C2 693263245 1430011010 /nfs/dbraw/zinc/01/10/10/1430011010.db2.gz VHPNVBOLNZHHKK-VXNVDRBHSA-N 0 0 193.254 0.377 10 0 ACAERN O=C([C@H]1CC12CC2)N1CC[C@H](O)C1 705262072 673975261 /nfs/dbraw/zinc/97/52/61/673975261.db2.gz AEUWABOPPKNISP-JGVFFNPUSA-N 0 0 181.235 0.380 10 0 ACAERN COC(=O)NCCc1cc(C)n(C)n1 921580975 673975528 /nfs/dbraw/zinc/97/55/28/673975528.db2.gz FYWCQQUGVBYBRQ-UHFFFAOYSA-N 0 0 197.238 0.627 10 0 ACAERN CS(=O)(=O)N[C@@H]1CCC[C@H]2C[C@H]21 306242750 673975580 /nfs/dbraw/zinc/97/55/80/673975580.db2.gz SPLJUXWFPOCDSM-XLPZGREQSA-N 0 0 189.280 0.724 10 0 ACAERN COC(=O)NC[C@@H]1C=C[C@H]2C[C@@H]1CO2 921612853 673975598 /nfs/dbraw/zinc/97/55/98/673975598.db2.gz XLKKYUYQHJSBDZ-YIZRAAEISA-N 0 0 197.234 0.934 10 0 ACAERN CC(=O)NC[C@@H]1C=C[C@H]2C[C@@H]1CO2 921617282 673975601 /nfs/dbraw/zinc/97/56/01/673975601.db2.gz UQSQHSPAYHCIFJ-AEJSXWLSSA-N 0 0 181.235 0.714 10 0 ACAERN CCC(=O)NCCc1cc(C)n(C)n1 921582811 673975614 /nfs/dbraw/zinc/97/56/14/673975614.db2.gz MMUUCUFGFIKFCH-UHFFFAOYSA-N 0 0 195.266 0.797 10 0 ACAERN O=C(OCCO)[C@H]1CC=CCC1 196206056 673975615 /nfs/dbraw/zinc/97/56/15/673975615.db2.gz ARPMKKVAENGWJD-QMMMGPOBSA-N 0 0 170.208 0.878 10 0 ACAERN CCCCC[C@H](O)CC(N)=O 196220076 673975616 /nfs/dbraw/zinc/97/56/16/673975616.db2.gz BHYWOULJRZERSA-ZETCQYMHSA-N 0 0 159.229 0.803 10 0 ACAERN COC(=O)NCCCC(OC)OC 138660194 1169196366 /nfs/dbraw/zinc/19/63/66/1169196366.db2.gz FAKLKXUNEGACIR-UHFFFAOYSA-N 0 0 191.227 0.742 10 0 ACAERN CC(C)(C)[C@H](O)C[C@@H]([NH3+])C(=O)[O-] 84444133 673975886 /nfs/dbraw/zinc/97/58/86/673975886.db2.gz IAFNGKPXBRMOIM-PHDIDXHHSA-N 0 0 175.228 0.195 10 0 ACAERN CC(C)(C)[C@H](O)C[C@H]([NH3+])C(=O)[O-] 84444128 673975918 /nfs/dbraw/zinc/97/59/18/673975918.db2.gz IAFNGKPXBRMOIM-NTSWFWBYSA-N 0 0 175.228 0.195 10 0 ACAERN CC(C)(C)[C@@H](O)C[C@H]([NH3+])C(=O)[O-] 84444131 673975964 /nfs/dbraw/zinc/97/59/64/673975964.db2.gz IAFNGKPXBRMOIM-WDSKDSINSA-N 0 0 175.228 0.195 10 0 ACAERN CCOC(=O)C=Cc1cc[nH]n1 84817960 673976132 /nfs/dbraw/zinc/97/61/32/673976132.db2.gz NXJUTFFFZQWCCV-ONEGZZNKSA-N 0 0 166.180 0.986 10 0 ACAERN O=C1CC[C@H](C(=O)NC2CCC2)O1 307418598 673976143 /nfs/dbraw/zinc/97/61/43/673976143.db2.gz LHHJLCIDSGETET-SSDOTTSWSA-N 0 0 183.207 0.361 10 0 ACAERN CCOC(=O)C[C@@H](C)NC(=O)OC 138814594 1169196958 /nfs/dbraw/zinc/19/69/58/1169196958.db2.gz UCSRIFDKGYERPM-ZCFIWIBFSA-N 0 0 189.211 0.684 10 0 ACAERN CCN(CC)C(=O)c1c[nH]c(=O)[nH]1 138933775 1169197075 /nfs/dbraw/zinc/19/70/75/1169197075.db2.gz SUGJGCLPKHYTFU-UHFFFAOYSA-N 0 0 183.211 0.185 10 0 ACAERN Cc1nonc1NC(=O)NC(C)C 138524554 1169197116 /nfs/dbraw/zinc/19/71/16/1169197116.db2.gz FSFAQAYUUCQORN-UHFFFAOYSA-N 0 0 184.199 0.908 10 0 ACAERN C/C=C\COC(=O)COC 204849514 673976535 /nfs/dbraw/zinc/97/65/35/673976535.db2.gz BJGKSMVBFVSKEF-ARJAWSKDSA-N 0 0 144.170 0.752 10 0 ACAERN COC(=O)N1C2CCC1(C(N)=O)CC2 921816797 673976554 /nfs/dbraw/zinc/97/65/54/673976554.db2.gz KBLSURVGXIDXQS-UHFFFAOYSA-N 0 0 198.222 0.235 10 0 ACAERN CC(=O)N[C@H]1C[C@@H]2OC(C)(C)O[C@@H]2C1 921801631 673976558 /nfs/dbraw/zinc/97/65/58/673976558.db2.gz VNYCKJVCXRFTME-PSVAKVPMSA-N 0 0 199.250 0.805 10 0 ACAERN CCn1cc(Cl)c(C(=O)NC)n1 138544965 1169197328 /nfs/dbraw/zinc/19/73/28/1169197328.db2.gz GLMILOKNZVDGSR-UHFFFAOYSA-N 0 0 187.630 0.916 10 0 ACAERN CCCNC(=O)Nc1nonc1C 138524674 1169197454 /nfs/dbraw/zinc/19/74/54/1169197454.db2.gz HLEDXWNDXNRRLK-UHFFFAOYSA-N 0 0 184.199 0.910 10 0 ACAERN CCOC(=O)C[C@H](C)NC(=O)OC 138814721 1169197729 /nfs/dbraw/zinc/19/77/29/1169197729.db2.gz UCSRIFDKGYERPM-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN CC(C)C(=O)O[C@H]1CCOC1=O 38482110 673977190 /nfs/dbraw/zinc/97/71/90/673977190.db2.gz BYUJOOSNXPKHDK-LURJTMIESA-N 0 0 172.180 0.501 10 0 ACAERN COC(=O)CCc1cc(C)nn1C 139507302 1169197982 /nfs/dbraw/zinc/19/79/82/1169197982.db2.gz GKOJBCBYWNVWTE-UHFFFAOYSA-N 0 0 182.223 0.834 10 0 ACAERN CNC(=O)CCc1cnc(N)s1 721307479 673977429 /nfs/dbraw/zinc/97/74/29/673977429.db2.gz DUVNTDJAQQEFPR-UHFFFAOYSA-N 0 0 185.252 0.404 10 0 ACAERN Cc1cc(CN(C)[C@@H](C)CO)no1 158877445 673977488 /nfs/dbraw/zinc/97/74/88/673977488.db2.gz OUJUTYNVRDTXSG-ZETCQYMHSA-N 0 0 184.239 0.796 10 0 ACAERN C[C@@H](CO)N(C)Cc1nccn1C 158868293 673977531 /nfs/dbraw/zinc/97/75/31/673977531.db2.gz VXNNQWHVJAQIRX-QMMMGPOBSA-N 0 0 183.255 0.233 10 0 ACAERN CCc1nnc(CN(C)[C@@H](C)CO)o1 158889869 673977657 /nfs/dbraw/zinc/97/76/57/673977657.db2.gz PKDFWVUUUYDYRE-ZETCQYMHSA-N 0 0 199.254 0.445 10 0 ACAERN Cc1noc(CN(C)[C@@H](C)CO)n1 158877746 673977678 /nfs/dbraw/zinc/97/76/78/673977678.db2.gz WSPOIKHOWDZZEX-LURJTMIESA-N 0 0 185.227 0.191 10 0 ACAERN CCc1noc(CN(C)[C@@H](C)CO)n1 158873657 673977729 /nfs/dbraw/zinc/97/77/29/673977729.db2.gz HQCUNOPNPHXKFO-ZETCQYMHSA-N 0 0 199.254 0.445 10 0 ACAERN c1c[nH]c(-c2ncnc3[nH]cnc23)n1 138168440 1169198420 /nfs/dbraw/zinc/19/84/20/1169198420.db2.gz BGSORCPIYRXKKJ-UHFFFAOYSA-N 0 0 186.178 0.743 10 0 ACAERN Cc1nc(CN(C)[C@@H](C)CO)no1 158878385 673977793 /nfs/dbraw/zinc/97/77/93/673977793.db2.gz DOOGOJGJVYZECR-LURJTMIESA-N 0 0 185.227 0.191 10 0 ACAERN CCc1nc(CN(C)[C@@H](C)CO)no1 158867972 673977833 /nfs/dbraw/zinc/97/78/33/673977833.db2.gz QWCZXPHLCMRCRE-ZETCQYMHSA-N 0 0 199.254 0.445 10 0 ACAERN CC/C=C(/C)C(=O)NC1COC1 700631327 673977987 /nfs/dbraw/zinc/97/79/87/673977987.db2.gz BRDNSPVJNGNZMI-DAXSKMNVSA-N 0 0 169.224 0.858 10 0 ACAERN C/C=C/C=C/C(=O)N[C@H](CC)C(N)=O 700630466 673977989 /nfs/dbraw/zinc/97/79/89/673977989.db2.gz SQJHFHQEWKSQKG-RRXHQXEFSA-N 0 0 196.250 0.499 10 0 ACAERN CC/C=C(\C)C(=O)NC1COC1 700631330 673978033 /nfs/dbraw/zinc/97/80/33/673978033.db2.gz BRDNSPVJNGNZMI-QPJJXVBHSA-N 0 0 169.224 0.858 10 0 ACAERN C/C=C/C=C\C(=O)N[C@H](CC)C(N)=O 700630465 673978048 /nfs/dbraw/zinc/97/80/48/673978048.db2.gz SQJHFHQEWKSQKG-QLGZBTQXSA-N 0 0 196.250 0.499 10 0 ACAERN CCn1cc(Cl)c(C(N)=O)n1 139942489 1169198998 /nfs/dbraw/zinc/19/89/98/1169198998.db2.gz XYVQPWQBZKJSIQ-UHFFFAOYSA-N 0 0 173.603 0.655 10 0 ACAERN C/C=C/C=C\C(=O)NC1COC1 700629472 673978363 /nfs/dbraw/zinc/97/83/63/673978363.db2.gz DYMVOIRVNBPTJO-IAROGAJJSA-N 0 0 167.208 0.634 10 0 ACAERN C/C=C/C=C/C(=O)NC1COC1 700629478 673978489 /nfs/dbraw/zinc/97/84/89/673978489.db2.gz DYMVOIRVNBPTJO-MQQKCMAXSA-N 0 0 167.208 0.634 10 0 ACAERN CC(=O)N1CC(Oc2ncccn2)C1 140551014 1169199253 /nfs/dbraw/zinc/19/92/53/1169199253.db2.gz MANLZIUXWYTSSE-UHFFFAOYSA-N 0 0 193.206 0.086 10 0 ACAERN CCO[C@@H]1CCN(C(C)=O)C1 140006621 1169199331 /nfs/dbraw/zinc/19/93/31/1169199331.db2.gz SMCSNTPVDZFXJM-MRVPVSSYSA-N 0 0 157.213 0.644 10 0 ACAERN CCCCC(=O)N(C)S(C)(=O)=O 139733419 1169199346 /nfs/dbraw/zinc/19/93/46/1169199346.db2.gz PWCZYYPOWIEGNX-UHFFFAOYSA-N 0 0 193.268 0.595 10 0 ACAERN c1cnn(CCCN2CCOCC2)c1 140630327 1169199507 /nfs/dbraw/zinc/19/95/07/1169199507.db2.gz HKDYDJFWKHWGQJ-UHFFFAOYSA-N 0 0 195.266 0.605 10 0 ACAERN COC(=O)NCC(C)(C)n1ccnc1 701397602 673978967 /nfs/dbraw/zinc/97/89/67/673978967.db2.gz RAWACNMNXWGLSI-UHFFFAOYSA-N 0 0 197.238 0.974 10 0 ACAERN CCC(=O)C(=O)N(CC)CC 140151929 1169199766 /nfs/dbraw/zinc/19/97/66/1169199766.db2.gz JKJMVMKRTBCHAL-UHFFFAOYSA-N 0 0 157.213 0.834 10 0 ACAERN CCCC(=O)N(C)S(C)(=O)=O 139733261 1169199983 /nfs/dbraw/zinc/19/99/83/1169199983.db2.gz CZTIVTXUGUJGJR-UHFFFAOYSA-N 0 0 179.241 0.205 10 0 ACAERN CCS(=O)(=O)N[C@@H](C)CF 702588824 673979597 /nfs/dbraw/zinc/97/95/97/673979597.db2.gz JTEDEFIYUJNRRQ-YFKPBYRVSA-N 0 0 169.221 0.284 10 0 ACAERN C/C=C\C(=O)NC[C@](C)(CO)OC 702466937 673979618 /nfs/dbraw/zinc/97/96/18/673979618.db2.gz UZURFYUFJIMHKO-XRVBUDJMSA-N 0 0 187.239 0.076 10 0 ACAERN CC1(C)C[C@]1(C)CNS(N)(=O)=O 702422877 673979621 /nfs/dbraw/zinc/97/96/21/673979621.db2.gz GARCGFRZUIUNKC-SSDOTTSWSA-N 0 0 192.284 0.216 10 0 ACAERN NC(=O)c1nnc(C2CC2)o1 140290558 1169200673 /nfs/dbraw/zinc/20/06/73/1169200673.db2.gz UHKLEFPFCOUFSM-UHFFFAOYSA-N 0 0 153.141 0.046 10 0 ACAERN CN(C)c1ncnc2c1CNC2 139924257 1169200740 /nfs/dbraw/zinc/20/07/40/1169200740.db2.gz GPXKRNISBRTKIO-UHFFFAOYSA-N 0 0 164.212 0.146 10 0 ACAERN C[C@H]1C[C@@H]1C[NH2+]C[C@@H](C)c1nnn[n-]1 707801580 1430015607 /nfs/dbraw/zinc/01/56/07/1430015607.db2.gz NISKEJGESZJUHQ-XLPZGREQSA-N 0 0 195.270 0.549 10 0 ACAERN CC1(C)C[C@@]1(C)CNS(N)(=O)=O 702422878 673980119 /nfs/dbraw/zinc/98/01/19/673980119.db2.gz GARCGFRZUIUNKC-ZETCQYMHSA-N 0 0 192.284 0.216 10 0 ACAERN C/C=C/C(=O)NC[C@](C)(CO)OC 702466934 673980218 /nfs/dbraw/zinc/98/02/18/673980218.db2.gz UZURFYUFJIMHKO-XNPJLODASA-N 0 0 187.239 0.076 10 0 ACAERN C/C=C/C(=O)NC[C@@](C)(CO)OC 702466931 673980224 /nfs/dbraw/zinc/98/02/24/673980224.db2.gz UZURFYUFJIMHKO-MOVJSRMASA-N 0 0 187.239 0.076 10 0 ACAERN C/C=C\C(=O)NC[C@@](C)(CO)OC 702466933 673980235 /nfs/dbraw/zinc/98/02/35/673980235.db2.gz UZURFYUFJIMHKO-WBSSQXGSSA-N 0 0 187.239 0.076 10 0 ACAERN CCON(C)C(=O)CC 140228492 1169201079 /nfs/dbraw/zinc/20/10/79/1169201079.db2.gz YSJLKRAMTHXJFR-UHFFFAOYSA-N 0 0 131.175 0.806 10 0 ACAERN CCCS(=O)(=O)N[C@@H](C)CF 702587491 673980336 /nfs/dbraw/zinc/98/03/36/673980336.db2.gz AGLVYLRNMUTFMW-LURJTMIESA-N 0 0 183.248 0.674 10 0 ACAERN COC(OC)C(=O)N[C@@H](C)CF 702581889 673980361 /nfs/dbraw/zinc/98/03/61/673980361.db2.gz HKDWCRPYGOZUII-YFKPBYRVSA-N 0 0 179.191 0.080 10 0 ACAERN C[C@@H](F)CCN1C(=O)CNC1=O 702620042 673980643 /nfs/dbraw/zinc/98/06/43/673980643.db2.gz GLWQVBUGERJEMH-RXMQYKEDSA-N 0 0 174.175 0.286 10 0 ACAERN C[C@@H](CF)NC(=O)n1ccnc1 702604215 673980646 /nfs/dbraw/zinc/98/06/46/673980646.db2.gz VZGOIPSPNZHHSN-LURJTMIESA-N 0 0 171.175 0.799 10 0 ACAERN COC(=O)N[C@H]1CCCCC1=O 139933171 1169201489 /nfs/dbraw/zinc/20/14/89/1169201489.db2.gz TUUUQUZOAKJYAR-LURJTMIESA-N 0 0 171.196 0.854 10 0 ACAERN C/C=C\C(=O)N1CC2(CCCO2)C1 702865642 673980944 /nfs/dbraw/zinc/98/09/44/673980944.db2.gz KMTWMKFANLWNTP-RQOWECAXSA-N 0 0 181.235 0.954 10 0 ACAERN CNC(=S)NCC[C@H](C)F 702599361 673980970 /nfs/dbraw/zinc/98/09/70/673980970.db2.gz RMUGOXWHDAJBQG-YFKPBYRVSA-N 0 0 164.249 0.828 10 0 ACAERN O=C(C(F)F)N1CC2(CCCO2)C1 702904572 673980993 /nfs/dbraw/zinc/98/09/93/673980993.db2.gz QARNPXNHQYYQHZ-UHFFFAOYSA-N 0 0 191.177 0.643 10 0 ACAERN C[C@H](O)C(=O)Oc1cccc(O)c1 140034057 1169201809 /nfs/dbraw/zinc/20/18/09/1169201809.db2.gz RVYNYSAVAWALKN-LURJTMIESA-N 0 0 182.175 0.678 10 0 ACAERN C[C@H](F)CCN1C(=O)CNC1=O 702620179 673981328 /nfs/dbraw/zinc/98/13/28/673981328.db2.gz GLWQVBUGERJEMH-YFKPBYRVSA-N 0 0 174.175 0.286 10 0 ACAERN CNC(=S)NCC[C@@H](C)F 702599355 673981526 /nfs/dbraw/zinc/98/15/26/673981526.db2.gz RMUGOXWHDAJBQG-RXMQYKEDSA-N 0 0 164.249 0.828 10 0 ACAERN CC(=O)N1CC=CC1 139990290 1169202059 /nfs/dbraw/zinc/20/20/59/1169202059.db2.gz ZVNLFLBMINTOIZ-UHFFFAOYSA-N 0 0 111.144 0.405 10 0 ACAERN COC(=O)Cc1cccc(CO)c1 140743723 1169202120 /nfs/dbraw/zinc/20/21/20/1169202120.db2.gz AKDJSSHOMUXMDO-UHFFFAOYSA-N 0 0 180.203 0.894 10 0 ACAERN Cc1csc(CN[C@H]2CNOC2)n1 703315180 673981697 /nfs/dbraw/zinc/98/16/97/673981697.db2.gz UZCVNONRWVLCTM-ZETCQYMHSA-N 0 0 199.279 0.445 10 0 ACAERN Cc1noc(C)c1CN[C@@H]1CNOC1 703331777 673981734 /nfs/dbraw/zinc/98/17/34/673981734.db2.gz BDNNLJLXZLTZKR-MRVPVSSYSA-N 0 0 197.238 0.284 10 0 ACAERN C[C@H](N[C@H]1CNOC1)c1ccco1 703325666 673981773 /nfs/dbraw/zinc/98/17/73/673981773.db2.gz UQYUZLWRWGRTCK-YUMQZZPRSA-N 0 0 182.223 0.834 10 0 ACAERN C[C@H](N[C@H]1CNOC1)c1nccs1 703308827 673981857 /nfs/dbraw/zinc/98/18/57/673981857.db2.gz COSZTMRQVFNSMH-BQBZGAKWSA-N 0 0 199.279 0.697 10 0 ACAERN C[C@H](N[C@H]1CNOC1)c1cscn1 703288133 673981871 /nfs/dbraw/zinc/98/18/71/673981871.db2.gz ANHQRKLFKUPVLQ-BQBZGAKWSA-N 0 0 199.279 0.697 10 0 ACAERN Cc1ncc(CN[C@H]2CNOC2)s1 703311520 673981879 /nfs/dbraw/zinc/98/18/79/673981879.db2.gz KCCZGAMITAQFJS-ZETCQYMHSA-N 0 0 199.279 0.445 10 0 ACAERN C[C@@H](N[C@@H]1CNOC1)c1cscn1 703288135 673981979 /nfs/dbraw/zinc/98/19/79/673981979.db2.gz ANHQRKLFKUPVLQ-RNFRBKRXSA-N 0 0 199.279 0.697 10 0 ACAERN Cc1ccncc1CN[C@H]1CNOC1 703316774 673981938 /nfs/dbraw/zinc/98/19/38/673981938.db2.gz COGCEPAJBKQDPZ-JTQLQIEISA-N 0 0 193.250 0.383 10 0 ACAERN COC[C@@H](C)OC(=O)NCCF 704549664 673985170 /nfs/dbraw/zinc/98/51/70/673985170.db2.gz JUMSPOLRRRLKJD-ZCFIWIBFSA-N 0 0 179.191 0.717 10 0 ACAERN Cc1ncsc1CN[C@H]1CNOC1 703307880 673981994 /nfs/dbraw/zinc/98/19/94/673981994.db2.gz ZXLWCJBOYMJIOC-ZETCQYMHSA-N 0 0 199.279 0.445 10 0 ACAERN c1nc(CN[C@@H]2CNOC2)cs1 703320270 673981998 /nfs/dbraw/zinc/98/19/98/673981998.db2.gz JRJHWWLOMRPXAW-ZCFIWIBFSA-N 0 0 185.252 0.136 10 0 ACAERN Cc1nc(CN[C@@H]2CNOC2)cs1 703312305 673982024 /nfs/dbraw/zinc/98/20/24/673982024.db2.gz NDPFHCBNCYLGJT-SSDOTTSWSA-N 0 0 199.279 0.445 10 0 ACAERN C[C@@H](N[C@H]1CNOC1)c1ccco1 703325664 673982028 /nfs/dbraw/zinc/98/20/28/673982028.db2.gz UQYUZLWRWGRTCK-SFYZADRCSA-N 0 0 182.223 0.834 10 0 ACAERN C[C@@H](N[C@@H]1CNOC1)c1ccccn1 703321327 673982044 /nfs/dbraw/zinc/98/20/44/673982044.db2.gz VUQFNOROSJTFTF-RKDXNWHRSA-N 0 0 193.250 0.636 10 0 ACAERN c1nc(CN[C@H]2CNOC2)cs1 703320268 673982060 /nfs/dbraw/zinc/98/20/60/673982060.db2.gz JRJHWWLOMRPXAW-LURJTMIESA-N 0 0 185.252 0.136 10 0 ACAERN Cc1noc(C)c1CN[C@H]1CNOC1 703331780 673982127 /nfs/dbraw/zinc/98/21/27/673982127.db2.gz BDNNLJLXZLTZKR-QMMMGPOBSA-N 0 0 197.238 0.284 10 0 ACAERN c1ccc(CN[C@H]2CNOC2)nc1 703330383 673982156 /nfs/dbraw/zinc/98/21/56/673982156.db2.gz ITZVSLXQATYHNN-VIFPVBQESA-N 0 0 179.223 0.075 10 0 ACAERN C[C@@H](N[C@@H]1CNOC1)c1ccco1 703325659 673982087 /nfs/dbraw/zinc/98/20/87/673982087.db2.gz UQYUZLWRWGRTCK-HTQZYQBOSA-N 0 0 182.223 0.834 10 0 ACAERN C[C@@H](N[C@H]1CNOC1)c1ccccn1 703320983 673982248 /nfs/dbraw/zinc/98/22/48/673982248.db2.gz VUQFNOROSJTFTF-BDAKNGLRSA-N 0 0 193.250 0.636 10 0 ACAERN C[C@H](N[C@@H]1CNOC1)c1cccnc1 703320968 673982250 /nfs/dbraw/zinc/98/22/50/673982250.db2.gz VTCCLPAZECWUGD-WCBMZHEXSA-N 0 0 193.250 0.636 10 0 ACAERN C[C@@H](N[C@H]1CNOC1)c1cccnc1 703320965 673982264 /nfs/dbraw/zinc/98/22/64/673982264.db2.gz VTCCLPAZECWUGD-SCZZXKLOSA-N 0 0 193.250 0.636 10 0 ACAERN Oc1cccc(CN[C@@H]2CNOC2)c1 703335284 673982273 /nfs/dbraw/zinc/98/22/73/673982273.db2.gz ZYOWQFNPIAQBPP-SECBINFHSA-N 0 0 194.234 0.385 10 0 ACAERN Cc1csc(CN[C@@H]2CNOC2)n1 703315178 673982282 /nfs/dbraw/zinc/98/22/82/673982282.db2.gz UZCVNONRWVLCTM-SSDOTTSWSA-N 0 0 199.279 0.445 10 0 ACAERN C[C@H](N[C@H]1CNOC1)c1cccnc1 703320970 673982304 /nfs/dbraw/zinc/98/23/04/673982304.db2.gz VTCCLPAZECWUGD-WPRPVWTQSA-N 0 0 193.250 0.636 10 0 ACAERN C[C@H](N[C@H]1CNOC1)c1ccccn1 703320985 673982310 /nfs/dbraw/zinc/98/23/10/673982310.db2.gz VUQFNOROSJTFTF-IUCAKERBSA-N 0 0 193.250 0.636 10 0 ACAERN C[C@@H](N[C@@H]1CNOC1)c1nccs1 703308830 673982334 /nfs/dbraw/zinc/98/23/34/673982334.db2.gz COSZTMRQVFNSMH-RNFRBKRXSA-N 0 0 199.279 0.697 10 0 ACAERN Cc1ccncc1CN[C@@H]1CNOC1 703316776 673982372 /nfs/dbraw/zinc/98/23/72/673982372.db2.gz COGCEPAJBKQDPZ-SNVBAGLBSA-N 0 0 193.250 0.383 10 0 ACAERN Cc1ncc(CN[C@@H]2CNOC2)s1 703311519 673982374 /nfs/dbraw/zinc/98/23/74/673982374.db2.gz KCCZGAMITAQFJS-SSDOTTSWSA-N 0 0 199.279 0.445 10 0 ACAERN C[C@@H](N[C@H]1CNOC1)c1nccs1 703308831 673982387 /nfs/dbraw/zinc/98/23/87/673982387.db2.gz COSZTMRQVFNSMH-RQJHMYQMSA-N 0 0 199.279 0.697 10 0 ACAERN C[C@H](N[C@@H]1CNOC1)c1ccco1 703325661 673982396 /nfs/dbraw/zinc/98/23/96/673982396.db2.gz UQYUZLWRWGRTCK-JGVFFNPUSA-N 0 0 182.223 0.834 10 0 ACAERN Oc1cccc(CN[C@H]2CNOC2)c1 703335285 673982417 /nfs/dbraw/zinc/98/24/17/673982417.db2.gz ZYOWQFNPIAQBPP-VIFPVBQESA-N 0 0 194.234 0.385 10 0 ACAERN Cc1ncsc1CN[C@@H]1CNOC1 703307879 673982459 /nfs/dbraw/zinc/98/24/59/673982459.db2.gz ZXLWCJBOYMJIOC-SSDOTTSWSA-N 0 0 199.279 0.445 10 0 ACAERN c1ncc(CN[C@@H]2CNOC2)s1 703321905 673982466 /nfs/dbraw/zinc/98/24/66/673982466.db2.gz PWQWJPNFYXNEKD-ZCFIWIBFSA-N 0 0 185.252 0.136 10 0 ACAERN C[C@H](N[C@@H]1CNOC1)c1nccs1 703308829 673982506 /nfs/dbraw/zinc/98/25/06/673982506.db2.gz COSZTMRQVFNSMH-NKWVEPMBSA-N 0 0 199.279 0.697 10 0 ACAERN c1ccc(CN[C@@H]2CNOC2)nc1 703330382 673982549 /nfs/dbraw/zinc/98/25/49/673982549.db2.gz ITZVSLXQATYHNN-SECBINFHSA-N 0 0 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/nfs/dbraw/zinc/02/15/76/674021576.db2.gz BTJJVNALGJKKEM-HCWXCVPCSA-N 0 0 190.193 0.057 10 0 ACAERN Cn1ncc(CN[C@@H]2CC23CC3)n1 715321712 674021593 /nfs/dbraw/zinc/02/15/93/674021593.db2.gz RAPIJEGHBCUINX-MRVPVSSYSA-N 0 0 178.239 0.457 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)NCCO 716465726 674024890 /nfs/dbraw/zinc/02/48/90/674024890.db2.gz GDWZWIWOQDIJMY-XGEHTFHBSA-N 0 0 183.251 0.387 10 0 ACAERN CO[N-]C(=O)[C@@]12CCCC[C@@H]1C[NH2+]C2 715368295 674021937 /nfs/dbraw/zinc/02/19/37/674021937.db2.gz NYVRSDAQPKPVFI-PSASIEDQSA-N 0 0 198.266 0.444 10 0 ACAERN O=C(N[C@H]1CC12CC2)N1CCOCC1 715555379 674021943 /nfs/dbraw/zinc/02/19/43/674021943.db2.gz PDWLVURLGVWXNL-QMMMGPOBSA-N 0 0 196.250 0.581 10 0 ACAERN COC(OC)C(=O)N[C@@H]1CC12CC2 715586149 674021961 /nfs/dbraw/zinc/02/19/61/674021961.db2.gz WXJYLVQCMOWXBS-ZCFIWIBFSA-N 0 0 185.223 0.274 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)NCCCO 716466794 674024923 /nfs/dbraw/zinc/02/49/23/674024923.db2.gz JNRXBHJZFXCZNR-KATARQTJSA-N 0 0 197.278 0.777 10 0 ACAERN Cc1c[nH]nc1Cn1ccnc1 715485906 674022080 /nfs/dbraw/zinc/02/20/80/674022080.db2.gz BVFGWKZZVQIGED-UHFFFAOYSA-N 0 0 162.196 0.963 10 0 ACAERN CCCCNS(=O)(=O)C(F)F 147754406 1169239990 /nfs/dbraw/zinc/23/99/90/1169239990.db2.gz XVXFWZUDAWTCTN-UHFFFAOYSA-N 0 0 187.211 0.929 10 0 ACAERN C[C@H](O)CNC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C 716467212 674024932 /nfs/dbraw/zinc/02/49/32/674024932.db2.gz MUBXYIPIGPCIQU-RXKWGBCNSA-N 0 0 197.278 0.776 10 0 ACAERN C[C@@H](NC(N)=O)c1ccns1 716362443 674024934 /nfs/dbraw/zinc/02/49/34/674024934.db2.gz LSLIXRURQJUIAK-SCSAIBSYSA-N 0 0 171.225 0.872 10 0 ACAERN C[C@H](O)CNC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1C 716467213 674024935 /nfs/dbraw/zinc/02/49/35/674024935.db2.gz MUBXYIPIGPCIQU-SOYHJAILSA-N 0 0 197.278 0.776 10 0 ACAERN CNC(=S)N[C@H]1CC12CC2 715547900 674022162 /nfs/dbraw/zinc/02/21/62/674022162.db2.gz HSIZRSLIGJIGOY-YFKPBYRVSA-N 0 0 156.254 0.633 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)NCCCO 716466796 674024939 /nfs/dbraw/zinc/02/49/39/674024939.db2.gz JNRXBHJZFXCZNR-RGOKHQFPSA-N 0 0 197.278 0.777 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)NCCO 716465724 674024940 /nfs/dbraw/zinc/02/49/40/674024940.db2.gz GDWZWIWOQDIJMY-RYPBNFRJSA-N 0 0 183.251 0.387 10 0 ACAERN CNC(=S)N[C@@H]1CC12CC2 715547899 674022190 /nfs/dbraw/zinc/02/21/90/674022190.db2.gz HSIZRSLIGJIGOY-RXMQYKEDSA-N 0 0 156.254 0.633 10 0 ACAERN O=C(N[C@@H]1CC12CC2)N1CCOCC1 715555376 674022207 /nfs/dbraw/zinc/02/22/07/674022207.db2.gz PDWLVURLGVWXNL-MRVPVSSYSA-N 0 0 196.250 0.581 10 0 ACAERN Cn1ncc(CN[C@H]2CC23CC3)n1 715321716 674022288 /nfs/dbraw/zinc/02/22/88/674022288.db2.gz RAPIJEGHBCUINX-QMMMGPOBSA-N 0 0 178.239 0.457 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)NCCCO 716466801 674024951 /nfs/dbraw/zinc/02/49/51/674024951.db2.gz JNRXBHJZFXCZNR-XFWSIPNHSA-N 0 0 197.278 0.777 10 0 ACAERN C/C(=C\C(N)=O)C1CC1 148068911 1169240280 /nfs/dbraw/zinc/24/02/80/1169240280.db2.gz UBIIUEDOBREWMW-SNAWJCMRSA-N 0 0 125.171 0.828 10 0 ACAERN CCO[C@@H]1CCN(C(=O)OC)C1 147906601 1169240290 /nfs/dbraw/zinc/24/02/90/1169240290.db2.gz XEFIPIHDEROTNQ-SSDOTTSWSA-N 0 0 173.212 0.864 10 0 ACAERN COC(OC)C(=O)N[C@H]1CC12CC2 715586148 674022460 /nfs/dbraw/zinc/02/24/60/674022460.db2.gz WXJYLVQCMOWXBS-LURJTMIESA-N 0 0 185.223 0.274 10 0 ACAERN Cc1c[nH]nc1Cn1ccsc1=O 715486770 674022480 /nfs/dbraw/zinc/02/24/80/674022480.db2.gz HAKNEIHDRSJTTI-UHFFFAOYSA-N 0 0 195.247 0.990 10 0 ACAERN COC(=O)CN1C[C@@H]2[C@H](C1)C2(F)F 715525278 674022509 /nfs/dbraw/zinc/02/25/09/674022509.db2.gz HWZUUVJAJYOASJ-OLQVQODUSA-N 0 0 191.177 0.356 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)NCCO 716465725 674024987 /nfs/dbraw/zinc/02/49/87/674024987.db2.gz GDWZWIWOQDIJMY-XAVMHZPKSA-N 0 0 183.251 0.387 10 0 ACAERN C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cn(C)nn1 715886435 674022883 /nfs/dbraw/zinc/02/28/83/674022883.db2.gz VNJUUVIIDFUCHE-BIIVOSGPSA-N 0 0 180.255 0.874 10 0 ACAERN C[C@H]([NH2+][C@H]1C[C@@H]1C)c1cn(C)nn1 715886437 674022885 /nfs/dbraw/zinc/02/28/85/674022885.db2.gz VNJUUVIIDFUCHE-FXQIFTODSA-N 0 0 180.255 0.874 10 0 ACAERN CCCn1cc([C@H](C)NCCO)nn1 715834730 674022998 /nfs/dbraw/zinc/02/29/98/674022998.db2.gz HWBDAIQPNJZWFV-QMMMGPOBSA-N 0 0 198.270 0.331 10 0 ACAERN CCO[N-]C(=O)C12CC[NH+](CC1)C2 715767487 674023000 /nfs/dbraw/zinc/02/30/00/674023000.db2.gz CKHVMNPVMCYMIN-UHFFFAOYSA-N 0 0 184.239 0.150 10 0 ACAERN C[C@H](NC1CSC1)c1cn(C)nn1 715839387 674023096 /nfs/dbraw/zinc/02/30/96/674023096.db2.gz YUZQPCSCRNYWIO-LURJTMIESA-N 0 0 198.295 0.581 10 0 ACAERN O=C(NC12CCN(CC1)C2)C(F)F 715764418 674023128 /nfs/dbraw/zinc/02/31/28/674023128.db2.gz FHPVRYQTRNHGBL-UHFFFAOYSA-N 0 0 190.193 0.216 10 0 ACAERN C[C@H]([NH2+][C@H]1C[C@H]1C)c1cn(C)nn1 715886436 674023162 /nfs/dbraw/zinc/02/31/62/674023162.db2.gz VNJUUVIIDFUCHE-CSMHCCOUSA-N 0 0 180.255 0.874 10 0 ACAERN C[C@@H](NC1CSC1)c1cn(C)nn1 715839388 674023164 /nfs/dbraw/zinc/02/31/64/674023164.db2.gz YUZQPCSCRNYWIO-ZCFIWIBFSA-N 0 0 198.295 0.581 10 0 ACAERN CCCn1cc([C@@H](C)NCCO)nn1 715834728 674023202 /nfs/dbraw/zinc/02/32/02/674023202.db2.gz HWBDAIQPNJZWFV-MRVPVSSYSA-N 0 0 198.270 0.331 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)NCCO 716465723 674025033 /nfs/dbraw/zinc/02/50/33/674025033.db2.gz GDWZWIWOQDIJMY-BZNPZCIMSA-N 0 0 183.251 0.387 10 0 ACAERN Cc1cc(C(N)=O)c(N)cc1F 147769737 1169240961 /nfs/dbraw/zinc/24/09/61/1169240961.db2.gz OYJJHNYPGKANTJ-UHFFFAOYSA-N 0 0 168.171 0.815 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)N1CC(O)C1 716465731 674025037 /nfs/dbraw/zinc/02/50/37/674025037.db2.gz GHLXGWWHNPCUHD-XCWAXFADSA-N 0 0 195.262 0.482 10 0 ACAERN C[C@H](O)CNC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C 716467210 674025043 /nfs/dbraw/zinc/02/50/43/674025043.db2.gz MUBXYIPIGPCIQU-JDDHQFAOSA-N 0 0 197.278 0.776 10 0 ACAERN CC(C)S(=O)(=O)C1CCOCC1 147915948 1169241290 /nfs/dbraw/zinc/24/12/90/1169241290.db2.gz ZGIQUBZLMSVILN-UHFFFAOYSA-N 0 0 192.280 0.989 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N1CC(O)C1 716465729 674025063 /nfs/dbraw/zinc/02/50/63/674025063.db2.gz GHLXGWWHNPCUHD-DOWZNPNQSA-N 0 0 195.262 0.482 10 0 ACAERN CCCn1cc([C@@](C)(O)COC)nn1 715971295 674023752 /nfs/dbraw/zinc/02/37/52/674023752.db2.gz NMQRXEWELROWMA-VIFPVBQESA-N 0 0 199.254 0.542 10 0 ACAERN CC/C(C)=C/C(=O)NCC#N 147981796 1169241499 /nfs/dbraw/zinc/24/14/99/1169241499.db2.gz UKSRKIVWTFRXQP-VOTSOKGWSA-N 0 0 152.197 0.982 10 0 ACAERN CCC(=O)N1CC(C)C1 148056958 1169241521 /nfs/dbraw/zinc/24/15/21/1169241521.db2.gz LHNXKLZIQHBLLW-UHFFFAOYSA-N 0 0 127.187 0.875 10 0 ACAERN CNC(=O)CN[C@H](C)c1ccns1 716059394 674023963 /nfs/dbraw/zinc/02/39/63/674023963.db2.gz YJORLNYJSWKZOU-ZCFIWIBFSA-N 0 0 199.279 0.540 10 0 ACAERN C[C@H](N[C@H](C)C(N)=O)c1ccns1 716053668 674024046 /nfs/dbraw/zinc/02/40/46/674024046.db2.gz GLEVQWHCNKAXGN-NTSWFWBYSA-N 0 0 199.279 0.668 10 0 ACAERN CNC(=O)CN[C@@H](C)c1ccns1 716059393 674024126 /nfs/dbraw/zinc/02/41/26/674024126.db2.gz YJORLNYJSWKZOU-LURJTMIESA-N 0 0 199.279 0.540 10 0 ACAERN C[C@@H](NCC(N)=O)c1ccns1 716032388 674024159 /nfs/dbraw/zinc/02/41/59/674024159.db2.gz XLYRYVLHIPHIKE-RXMQYKEDSA-N 0 0 185.252 0.279 10 0 ACAERN C[C@H](N[C@H](C)c1ccns1)C(N)=O 716053670 674024255 /nfs/dbraw/zinc/02/42/55/674024255.db2.gz GLEVQWHCNKAXGN-RITPCOANSA-N 0 0 199.279 0.668 10 0 ACAERN C[C@H](N[C@@H](C)c1ccns1)C(N)=O 716053672 674024281 /nfs/dbraw/zinc/02/42/81/674024281.db2.gz GLEVQWHCNKAXGN-WDSKDSINSA-N 0 0 199.279 0.668 10 0 ACAERN C[C@@H](N[C@H](C)c1ccns1)C(N)=O 716053669 674024336 /nfs/dbraw/zinc/02/43/36/674024336.db2.gz GLEVQWHCNKAXGN-PHDIDXHHSA-N 0 0 199.279 0.668 10 0 ACAERN NC(=O)NCC[C@@H]1CCCS1 716022150 674024389 /nfs/dbraw/zinc/02/43/89/674024389.db2.gz POJRJIWWZKCOKN-LURJTMIESA-N 0 0 174.269 0.940 10 0 ACAERN CCCn1cc([C@](C)(O)COC)nn1 715971292 674024398 /nfs/dbraw/zinc/02/43/98/674024398.db2.gz NMQRXEWELROWMA-SECBINFHSA-N 0 0 199.254 0.542 10 0 ACAERN CNC(=O)[C@H](C)C1CC1 147995150 1169242183 /nfs/dbraw/zinc/24/21/83/1169242183.db2.gz DHPSSZXFZRDPHM-RXMQYKEDSA-N 0 0 127.187 0.779 10 0 ACAERN C[C@@H](O)CNC(=O)[C@H]1C[C@@H]1[C@H]1C[C@H]1C 716467216 674024585 /nfs/dbraw/zinc/02/45/85/674024585.db2.gz MUBXYIPIGPCIQU-SPFKKGSWSA-N 0 0 197.278 0.776 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)NCCCO 716466799 674024759 /nfs/dbraw/zinc/02/47/59/674024759.db2.gz JNRXBHJZFXCZNR-UTINFBMNSA-N 0 0 197.278 0.777 10 0 ACAERN C[C@@H](O)CNC(=O)[C@@H]1C[C@H]1[C@H]1C[C@H]1C 716467206 674024776 /nfs/dbraw/zinc/02/47/76/674024776.db2.gz MUBXYIPIGPCIQU-FHNUBNKASA-N 0 0 197.278 0.776 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)N1CC(O)C1 716465730 674024777 /nfs/dbraw/zinc/02/47/77/674024777.db2.gz GHLXGWWHNPCUHD-NEPJDUFXSA-N 0 0 195.262 0.482 10 0 ACAERN C[C@H](NC(N)=O)c1ccns1 716362441 674024782 /nfs/dbraw/zinc/02/47/82/674024782.db2.gz LSLIXRURQJUIAK-BYPYZUCNSA-N 0 0 171.225 0.872 10 0 ACAERN NS(=O)(=O)NCCCCC1CC1 716393181 674024812 /nfs/dbraw/zinc/02/48/12/674024812.db2.gz IKAZZEUUANWJRQ-UHFFFAOYSA-N 0 0 192.284 0.360 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N1CC(O)C1 716465728 674024959 /nfs/dbraw/zinc/02/49/59/674024959.db2.gz GHLXGWWHNPCUHD-CUJWVEQBSA-N 0 0 195.262 0.482 10 0 ACAERN CNC(=O)[C@@H](C)C1CC1 147994985 1169242665 /nfs/dbraw/zinc/24/26/65/1169242665.db2.gz DHPSSZXFZRDPHM-YFKPBYRVSA-N 0 0 127.187 0.779 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N(C)CCO 716488300 674025491 /nfs/dbraw/zinc/02/54/91/674025491.db2.gz VLOPJJNJUGYTEP-XFWSIPNHSA-N 0 0 197.278 0.729 10 0 ACAERN C[C@@H](CO)NC(=O)[C@H]1C[C@H]1[C@H]1C[C@H]1C 716482596 674025373 /nfs/dbraw/zinc/02/53/73/674025373.db2.gz KMSPRWZXLOGIJC-MBGOZMDMSA-N 0 0 197.278 0.776 10 0 ACAERN CONC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C 716486145 674025387 /nfs/dbraw/zinc/02/53/87/674025387.db2.gz PTKQVUOGAHGINN-LXGUWJNJSA-N 0 0 169.224 0.956 10 0 ACAERN Cc1n[nH]c(CN(C)CCO)c1C 716664137 674025401 /nfs/dbraw/zinc/02/54/01/674025401.db2.gz KCRALYXKQCNASO-UHFFFAOYSA-N 0 0 183.255 0.451 10 0 ACAERN C[C@@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H]1C[C@H]1C 716482591 674025421 /nfs/dbraw/zinc/02/54/21/674025421.db2.gz KMSPRWZXLOGIJC-KBDSZGMXSA-N 0 0 197.278 0.776 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1C 716482601 674025427 /nfs/dbraw/zinc/02/54/27/674025427.db2.gz KMSPRWZXLOGIJC-SOYHJAILSA-N 0 0 197.278 0.776 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)NC1COC1 716487473 674025429 /nfs/dbraw/zinc/02/54/29/674025429.db2.gz UBNJVZFZVYQOEA-NEPJDUFXSA-N 0 0 195.262 0.794 10 0 ACAERN CC(C)=CC(=O)NC1CC(C(N)=O)C1 716707393 674025430 /nfs/dbraw/zinc/02/54/30/674025430.db2.gz URONPXGUJGOJRZ-UHFFFAOYSA-N 0 0 196.250 0.333 10 0 ACAERN CONC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C 716486160 674025496 /nfs/dbraw/zinc/02/54/96/674025496.db2.gz PTKQVUOGAHGINN-WCTZXXKLSA-N 0 0 169.224 0.956 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)NC1COC1 716487472 674025518 /nfs/dbraw/zinc/02/55/18/674025518.db2.gz UBNJVZFZVYQOEA-DOWZNPNQSA-N 0 0 195.262 0.794 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)NC1COC1 716487471 674025522 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199.250 0.147 10 0 ACAERN CC(C)CNC(=O)COC1CC1 717692932 674049601 /nfs/dbraw/zinc/04/96/01/674049601.db2.gz WLUNPXHTCFUHDJ-UHFFFAOYSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H]1C[C@H](O)CN1C(=O)COC1CC1 717694110 674049639 /nfs/dbraw/zinc/04/96/39/674049639.db2.gz GYSBSZJEWUJWBX-SFYZADRCSA-N 0 0 199.250 0.147 10 0 ACAERN CNS(=O)(=O)c1ccns1 717689531 674049652 /nfs/dbraw/zinc/04/96/52/674049652.db2.gz MXFHPUGHCASYBV-UHFFFAOYSA-N 0 0 178.238 0.051 10 0 ACAERN O=C(COC1CC1)N1CCCO1 717689925 674049656 /nfs/dbraw/zinc/04/96/56/674049656.db2.gz MLMXWNVMZCXAFG-UHFFFAOYSA-N 0 0 171.196 0.329 10 0 ACAERN C[C@H](O)[C@H](C)S[C@H]1CCOC1=O 300332525 674050331 /nfs/dbraw/zinc/05/03/31/674050331.db2.gz JWTCQFXSQFOCMH-ACZMJKKPSA-N 0 0 190.264 0.804 10 0 ACAERN C[C@H](O)[C@@H](C)S[C@H]1CCOC1=O 300332526 674050336 /nfs/dbraw/zinc/05/03/36/674050336.db2.gz JWTCQFXSQFOCMH-XVMARJQXSA-N 0 0 190.264 0.804 10 0 ACAERN Cc1n[nH]cc1CN1CC(CO)C1 164413727 1169269701 /nfs/dbraw/zinc/26/97/01/1169269701.db2.gz UCPCHUPUDUKUMQ-UHFFFAOYSA-N 0 0 181.239 0.142 10 0 ACAERN Cc1ncsc1CN1CC(CO)C1 164424969 1169269998 /nfs/dbraw/zinc/26/99/98/1169269998.db2.gz JEVZVVDGPRKITE-UHFFFAOYSA-N 0 0 198.291 0.876 10 0 ACAERN O=S(=O)(C(F)F)N1CCCO1 164234948 1169270394 /nfs/dbraw/zinc/27/03/94/1169270394.db2.gz QHNKBVDSVXYHHL-UHFFFAOYSA-N 0 0 187.167 0.176 10 0 ACAERN OCCOC1CCC(O)CC1 164191106 1169270491 /nfs/dbraw/zinc/27/04/91/1169270491.db2.gz SNSXJUNJHCKAQT-UHFFFAOYSA-N 0 0 160.213 0.299 10 0 ACAERN CC[C@H](CO)NC(=O)COC1CC1 717790182 674051556 /nfs/dbraw/zinc/05/15/56/674051556.db2.gz NWUWCUOENCAVES-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@H](CCO)NC(=O)COC1CC1 717790724 674051573 /nfs/dbraw/zinc/05/15/73/674051573.db2.gz PNDMLWHYOGGFJS-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@]1(O)CCN(C(=O)COC2CC2)C1 717789783 674051583 /nfs/dbraw/zinc/05/15/83/674051583.db2.gz LPTGBENHPGZEJL-SNVBAGLBSA-N 0 0 199.250 0.149 10 0 ACAERN CC(C)(CO)NC(=O)COC1CC1 717791345 674051587 /nfs/dbraw/zinc/05/15/87/674051587.db2.gz RVJXRWSWTDGPMA-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@H](CO)N(C)C(=O)COC1CC1 717791748 674051596 /nfs/dbraw/zinc/05/15/96/674051596.db2.gz VSOVYQVYMAVAAN-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H](CO)N(C)C(=O)COC1CC1 717791749 674051598 /nfs/dbraw/zinc/05/15/98/674051598.db2.gz VSOVYQVYMAVAAN-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H](CCO)NC(=O)COC1CC1 717790727 674051600 /nfs/dbraw/zinc/05/16/00/674051600.db2.gz PNDMLWHYOGGFJS-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN CC[C@@H](CO)NC(=O)COC1CC1 717790190 674051602 /nfs/dbraw/zinc/05/16/02/674051602.db2.gz NWUWCUOENCAVES-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN O=C(COC1CC1)NC[C@@H](O)C1CC1 717790081 674051612 /nfs/dbraw/zinc/05/16/12/674051612.db2.gz NABLKNSWVOVNRR-SECBINFHSA-N 0 0 199.250 0.053 10 0 ACAERN C[C@@H](O)CN(C)C(=O)COC1CC1 717789679 674051619 /nfs/dbraw/zinc/05/16/19/674051619.db2.gz KUXFGPKQOHFQJN-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN CCN(CCO)C(=O)COC1CC1 717791753 674051626 /nfs/dbraw/zinc/05/16/26/674051626.db2.gz VVZLQELWHFZCAW-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN O=C(COC1CC1)N1CCC[C@@H]1CO 717792171 674051639 /nfs/dbraw/zinc/05/16/39/674051639.db2.gz YTTPLZRGXZCVNO-MRVPVSSYSA-N 0 0 199.250 0.149 10 0 ACAERN CN(CCCO)C(=O)COC1CC1 717787422 674051641 /nfs/dbraw/zinc/05/16/41/674051641.db2.gz AOERHYAFIZVJOO-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN O=C(COC1CC1)NCCCCO 717787355 674051650 /nfs/dbraw/zinc/05/16/50/674051650.db2.gz AAPJXORMHHLCRV-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN O=C(COC1CC1)NC1(CO)CCC1 717788182 674051652 /nfs/dbraw/zinc/05/16/52/674051652.db2.gz DRRXQGLDONPCHO-UHFFFAOYSA-N 0 0 199.250 0.197 10 0 ACAERN C[C@H](O)CCNC(=O)COC1CC1 717791761 674051663 /nfs/dbraw/zinc/05/16/63/674051663.db2.gz WCXYZMQUPYUEMX-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN O=C(COC1CC1)N(CCO)C1CC1 717790796 674051671 /nfs/dbraw/zinc/05/16/71/674051671.db2.gz QFAKQXNDSAFCHF-UHFFFAOYSA-N 0 0 199.250 0.149 10 0 ACAERN O=C(COC1CC1)N1CCC[C@@H](O)C1 717790655 674051696 /nfs/dbraw/zinc/05/16/96/674051696.db2.gz OWNSKJRZXPANNE-MRVPVSSYSA-N 0 0 199.250 0.149 10 0 ACAERN CCC1(O)CN(C(=O)COC2CC2)C1 717792207 674051776 /nfs/dbraw/zinc/05/17/76/674051776.db2.gz ZKKANQJEHOUGPG-UHFFFAOYSA-N 0 0 199.250 0.149 10 0 ACAERN O=C(COC1CC1)NCC1(CO)CC1 717792062 674051782 /nfs/dbraw/zinc/05/17/82/674051782.db2.gz XPBYTHAKGXXBEI-UHFFFAOYSA-N 0 0 199.250 0.054 10 0 ACAERN CC(C)(O)CNC(=O)COC1CC1 717790845 674051812 /nfs/dbraw/zinc/05/18/12/674051812.db2.gz QLXCQVBYPZCDCO-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN CC[C@@H](O)CNC(=O)COC1CC1 717787437 674051834 /nfs/dbraw/zinc/05/18/34/674051834.db2.gz ASXPEPGNVLFTQZ-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN O=C(COC1CC1)NC[C@H](O)C1CC1 717790084 674051869 /nfs/dbraw/zinc/05/18/69/674051869.db2.gz NABLKNSWVOVNRR-VIFPVBQESA-N 0 0 199.250 0.053 10 0 ACAERN C[C@H](O)CN(C)C(=O)COC1CC1 717789681 674051872 /nfs/dbraw/zinc/05/18/72/674051872.db2.gz KUXFGPKQOHFQJN-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN O=C(COC1CC1)N1CCC[C@H]1CO 717792174 674051895 /nfs/dbraw/zinc/05/18/95/674051895.db2.gz YTTPLZRGXZCVNO-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@]1(O)CCN(C(=O)COC2CC2)C1 717789781 674051912 /nfs/dbraw/zinc/05/19/12/674051912.db2.gz LPTGBENHPGZEJL-JTQLQIEISA-N 0 0 199.250 0.149 10 0 ACAERN C[C@@H](O)CCNC(=O)COC1CC1 717791760 674051926 /nfs/dbraw/zinc/05/19/26/674051926.db2.gz WCXYZMQUPYUEMX-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN O=C(COC1CC1)N1CCC[C@H](O)C1 717790658 674051944 /nfs/dbraw/zinc/05/19/44/674051944.db2.gz OWNSKJRZXPANNE-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN COC(=O)COC1CCC(O)CC1 164218576 1169271066 /nfs/dbraw/zinc/27/10/66/1169271066.db2.gz UKEVEKLLLUTSME-UHFFFAOYSA-N 0 0 188.223 0.480 10 0 ACAERN O=C(COC1CC1)NCC1(O)CCC1 717790756 674051969 /nfs/dbraw/zinc/05/19/69/674051969.db2.gz PSIWDNPKVHKXKQ-UHFFFAOYSA-N 0 0 199.250 0.197 10 0 ACAERN CO[C@H](C)CNCC(F)F 163911929 1169271267 /nfs/dbraw/zinc/27/12/67/1169271267.db2.gz LUSUROYCUOWRGK-RXMQYKEDSA-N 0 0 153.172 0.876 10 0 ACAERN C[C@@H](CO)N(C)c1ncc(C=O)cn1 124319292 674052301 /nfs/dbraw/zinc/05/23/01/674052301.db2.gz MZZBARWGXXDRBL-ZETCQYMHSA-N 0 0 195.222 0.106 10 0 ACAERN C[C@H](CO)N(C)c1ncc(C=O)cn1 124319464 674052302 /nfs/dbraw/zinc/05/23/02/674052302.db2.gz MZZBARWGXXDRBL-SSDOTTSWSA-N 0 0 195.222 0.106 10 0 ACAERN COC(=O)N1CC[C@@H](O)[C@H](C)C1 164596869 1169272812 /nfs/dbraw/zinc/27/28/12/1169272812.db2.gz IFWOZDZMLGXRRZ-RNFRBKRXSA-N 0 0 173.212 0.456 10 0 ACAERN CO[C@@H](C)CNCC(F)F 163911814 1169271711 /nfs/dbraw/zinc/27/17/11/1169271711.db2.gz LUSUROYCUOWRGK-YFKPBYRVSA-N 0 0 153.172 0.876 10 0 ACAERN COc1ncnc(C)c1F 164550001 1169272422 /nfs/dbraw/zinc/27/24/22/1169272422.db2.gz OXGLVBYZELKACL-UHFFFAOYSA-N 0 0 142.133 0.933 10 0 ACAERN COC(=O)N1CC[C@@H](O)[C@@H](C)C1 164596949 1169272792 /nfs/dbraw/zinc/27/27/92/1169272792.db2.gz IFWOZDZMLGXRRZ-NKWVEPMBSA-N 0 0 173.212 0.456 10 0 ACAERN COC(=O)N1CC[C@H](O)[C@H](C)C1 164596709 1169272808 /nfs/dbraw/zinc/27/28/08/1169272808.db2.gz IFWOZDZMLGXRRZ-RQJHMYQMSA-N 0 0 173.212 0.456 10 0 ACAERN COC(=O)N1CC[C@H](O)[C@@H](C)C1 164596787 1169272819 /nfs/dbraw/zinc/27/28/19/1169272819.db2.gz IFWOZDZMLGXRRZ-BQBZGAKWSA-N 0 0 173.212 0.456 10 0 ACAERN Cc1nnc(CCN2CC[C@@H](F)C2)o1 930602464 674054152 /nfs/dbraw/zinc/05/41/52/674054152.db2.gz UDWBUDAASSHZIC-MRVPVSSYSA-N 0 0 199.229 0.964 10 0 ACAERN Cc1nnc(CCN2CC[C@H](F)C2)o1 930602465 674054658 /nfs/dbraw/zinc/05/46/58/674054658.db2.gz UDWBUDAASSHZIC-QMMMGPOBSA-N 0 0 199.229 0.964 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NCc1ccoc1 930650499 674054752 /nfs/dbraw/zinc/05/47/52/674054752.db2.gz MPBJXIIGSFJGQK-RKDXNWHRSA-N 0 0 195.218 0.931 10 0 ACAERN CC(C)[C@H](O)CNc1cn[nH]c(=O)c1 165416620 1169273533 /nfs/dbraw/zinc/27/35/33/1169273533.db2.gz SQCFXHOUPUFDCG-MRVPVSSYSA-N 0 0 197.238 0.199 10 0 ACAERN COC(=O)CCc1ccn(C)c(=O)c1 165671218 1169273729 /nfs/dbraw/zinc/27/37/29/1169273729.db2.gz OUNZWIQZXMDXPT-UHFFFAOYSA-N 0 0 195.218 0.491 10 0 ACAERN C1COC(CCOC2COC2)OC1 165575534 1169274114 /nfs/dbraw/zinc/27/41/14/1169274114.db2.gz GSLGZOCDBILQME-UHFFFAOYSA-N 0 0 188.223 0.555 10 0 ACAERN CCOC(=O)[C@H](CC)OC1COC1 165325161 1169274367 /nfs/dbraw/zinc/27/43/67/1169274367.db2.gz HYAQOVIRYDAISA-QMMMGPOBSA-N 0 0 188.223 0.744 10 0 ACAERN C=CC(=O)N[C@H](C)CC(C)=O 165432450 1169274529 /nfs/dbraw/zinc/27/45/29/1169274529.db2.gz DOPQONDTFJCCME-ZCFIWIBFSA-N 0 0 155.197 0.656 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NCc1ccc[nH]1 933705488 674055786 /nfs/dbraw/zinc/05/57/86/674055786.db2.gz LUZUFHCGUXEFCZ-RKDXNWHRSA-N 0 0 194.234 0.666 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NCCC1CC1 933680659 674055896 /nfs/dbraw/zinc/05/58/96/674055896.db2.gz JZWARCLIZAJADL-RKDXNWHRSA-N 0 0 183.251 0.938 10 0 ACAERN CCOC(=O)[C@@H](CC)OC1COC1 165325273 1169274798 /nfs/dbraw/zinc/27/47/98/1169274798.db2.gz HYAQOVIRYDAISA-MRVPVSSYSA-N 0 0 188.223 0.744 10 0 ACAERN CC(C)[C@@H](O)CNc1cn[nH]c(=O)c1 165416724 1169275164 /nfs/dbraw/zinc/27/51/64/1169275164.db2.gz SQCFXHOUPUFDCG-QMMMGPOBSA-N 0 0 197.238 0.199 10 0 ACAERN CCC[C@@H](O)CNc1cn[nH]c(=O)c1 165426664 1169275272 /nfs/dbraw/zinc/27/52/72/1169275272.db2.gz CEDVSNUQUYDUOX-MRVPVSSYSA-N 0 0 197.238 0.343 10 0 ACAERN CC(C)C[NH2+][C@H](C)c1nnn[n-]1 44888853 1430088393 /nfs/dbraw/zinc/08/83/93/1430088393.db2.gz QYTQUVHLGUDLLN-ZCFIWIBFSA-N 0 0 169.232 0.506 10 0 ACAERN C=CC(=O)N[C@@H](C)CC(C)=O 165432294 1169275885 /nfs/dbraw/zinc/27/58/85/1169275885.db2.gz DOPQONDTFJCCME-LURJTMIESA-N 0 0 155.197 0.656 10 0 ACAERN CCC[C@H](O)CNc1cn[nH]c(=O)c1 165426537 1169275943 /nfs/dbraw/zinc/27/59/43/1169275943.db2.gz CEDVSNUQUYDUOX-QMMMGPOBSA-N 0 0 197.238 0.343 10 0 ACAERN CS(=O)(=O)NC1(C2CC2)CCC1 717892304 674057298 /nfs/dbraw/zinc/05/72/98/674057298.db2.gz FYCDIUSIFHOCPH-UHFFFAOYSA-N 0 0 189.280 0.868 10 0 ACAERN Fc1cnc(N[C@@]23COC[C@@H]2C3)nc1 718059299 674057630 /nfs/dbraw/zinc/05/76/30/674057630.db2.gz ZFUUHVUGRKKQJB-RCOVLWMOSA-N 0 0 195.197 0.817 10 0 ACAERN c1cnc(N[C@]23COC[C@H]2C3)cn1 718041534 674057706 /nfs/dbraw/zinc/05/77/06/674057706.db2.gz RFIYMVYOYVQPIU-VXNVDRBHSA-N 0 0 177.207 0.677 10 0 ACAERN Cc1cc(CN[C@@]23COC[C@@H]2C3)on1 717986359 674057733 /nfs/dbraw/zinc/05/77/33/674057733.db2.gz HDDGMDDMCXFNIV-WPRPVWTQSA-N 0 0 194.234 0.862 10 0 ACAERN Cc1coc(CN[C@@H]2COC[C@@H]2O)c1 718053991 674057767 /nfs/dbraw/zinc/05/77/67/674057767.db2.gz UJEYVVKTJJXUGO-ZJUUUORDSA-N 0 0 197.234 0.437 10 0 ACAERN CCOC(=O)/C=C/COC1COC1 165326306 1169276725 /nfs/dbraw/zinc/27/67/25/1169276725.db2.gz PUTQIMPPWSJBOJ-ONEGZZNKSA-N 0 0 186.207 0.521 10 0 ACAERN Cn1cnc(CN[C@@]23COC[C@@H]2C3)c1 717989573 674057785 /nfs/dbraw/zinc/05/77/85/674057785.db2.gz WPLUGJDPLPVKSS-WPRPVWTQSA-N 0 0 193.250 0.299 10 0 ACAERN Cc1ccnc(N[C@@]23COC[C@@H]2C3)n1 718051453 674057896 /nfs/dbraw/zinc/05/78/96/674057896.db2.gz BIVXBNOOMCOHDQ-WPRPVWTQSA-N 0 0 191.234 0.986 10 0 ACAERN Cc1nccc(N[C@@]23COC[C@@H]2C3)n1 718059556 674057906 /nfs/dbraw/zinc/05/79/06/674057906.db2.gz ZVVHRBBZSGRKDY-WPRPVWTQSA-N 0 0 191.234 0.986 10 0 ACAERN Cc1ncc(CN[C@@]23COC[C@@H]2C3)o1 718001460 674057948 /nfs/dbraw/zinc/05/79/48/674057948.db2.gz VRQVUGGTNAISEN-WPRPVWTQSA-N 0 0 194.234 0.862 10 0 ACAERN CCNC(=O)[C@H]1C[C@H](C)CO1 718404124 674061675 /nfs/dbraw/zinc/06/16/75/674061675.db2.gz KDGHPSNEDNRFKA-NKWVEPMBSA-N 0 0 157.213 0.548 10 0 ACAERN CCC(=O)CNC(=O)[C@H]1C[C@H](C)CO1 718394731 674061676 /nfs/dbraw/zinc/06/16/76/674061676.db2.gz KTYNKWQORDGFDU-IONNQARKSA-N 0 0 199.250 0.507 10 0 ACAERN Cc1coc(CN[C@H]2CCNC2=O)c1 718045841 674057985 /nfs/dbraw/zinc/05/79/85/674057985.db2.gz UMYHSYUFEPPTRF-VIFPVBQESA-N 0 0 194.234 0.566 10 0 ACAERN Cc1coc(C(=O)NC2COC2)c1 718420479 674061677 /nfs/dbraw/zinc/06/16/77/674061677.db2.gz LNUZKRQBAVUAGF-UHFFFAOYSA-N 0 0 181.191 0.717 10 0 ACAERN Cc1coc(CN[C@@H]2CCNC2=O)c1 718045812 674058018 /nfs/dbraw/zinc/05/80/18/674058018.db2.gz UMYHSYUFEPPTRF-SECBINFHSA-N 0 0 194.234 0.566 10 0 ACAERN c1nc(CN[C@@]23COC[C@@H]2C3)co1 718075961 674058089 /nfs/dbraw/zinc/05/80/89/674058089.db2.gz HPZNXXALGFSFJI-CBAPKCEASA-N 0 0 180.207 0.553 10 0 ACAERN Fc1nccnc1N[C@@]12COC[C@@H]1C2 718059853 674058092 /nfs/dbraw/zinc/05/80/92/674058092.db2.gz ANYZKEWRFOQKLK-RCOVLWMOSA-N 0 0 195.197 0.817 10 0 ACAERN Cc1coc(CN[C@@H]2COC[C@H]2O)c1 718053988 674058110 /nfs/dbraw/zinc/05/81/10/674058110.db2.gz UJEYVVKTJJXUGO-NXEZZACHSA-N 0 0 197.234 0.437 10 0 ACAERN Fc1cc(N[C@@]23COC[C@@H]2C3)ncn1 718044404 674058115 /nfs/dbraw/zinc/05/81/15/674058115.db2.gz ZOMDZTDMYLXRMN-RCOVLWMOSA-N 0 0 195.197 0.817 10 0 ACAERN CC(=O)CCC(=O)N[C@@]12COC[C@@H]1C2 718047328 674058118 /nfs/dbraw/zinc/05/81/18/674058118.db2.gz HNDCTVJEZVHGSP-WPRPVWTQSA-N 0 0 197.234 0.261 10 0 ACAERN Cc1cc(N[C@@]23COC[C@@H]2C3)ncn1 718057683 674058173 /nfs/dbraw/zinc/05/81/73/674058173.db2.gz VVTLVYJPBAGDFU-WPRPVWTQSA-N 0 0 191.234 0.986 10 0 ACAERN Cn1ccnc1CN[C@@]12COC[C@@H]1C2 717985571 674058217 /nfs/dbraw/zinc/05/82/17/674058217.db2.gz FQZKLEJKTRTHOS-WPRPVWTQSA-N 0 0 193.250 0.299 10 0 ACAERN c1c[nH]c(CN[C@@]23COC[C@@H]2C3)n1 717967068 674058257 /nfs/dbraw/zinc/05/82/57/674058257.db2.gz HUODEBCXWZMOLT-CBAPKCEASA-N 0 0 179.223 0.288 10 0 ACAERN CC(C)NC(=O)[C@H]1C[C@H](C)CO1 718403584 674061682 /nfs/dbraw/zinc/06/16/82/674061682.db2.gz FHOJUMGSCHHAPM-JGVFFNPUSA-N 0 0 171.240 0.936 10 0 ACAERN NS(=O)(=O)NC1CCC=CCC1 718023416 674058284 /nfs/dbraw/zinc/05/82/84/674058284.db2.gz DSIPCGYWWATTEF-UHFFFAOYSA-N 0 0 190.268 0.278 10 0 ACAERN C[C@@H]1CO[C@H](C(=O)N2CCOCC2)C1 718403123 674061683 /nfs/dbraw/zinc/06/16/83/674061683.db2.gz CDLWEYRNVZHOJM-IUCAKERBSA-N 0 0 199.250 0.270 10 0 ACAERN c1cnc(N[C@]23COC[C@H]2C3)nc1 718040770 674058304 /nfs/dbraw/zinc/05/83/04/674058304.db2.gz NOSKQITYSAEZHO-VXNVDRBHSA-N 0 0 177.207 0.677 10 0 ACAERN Cn1ccc(CN[C@@]23COC[C@@H]2C3)n1 718079151 674058318 /nfs/dbraw/zinc/05/83/18/674058318.db2.gz OHGXEXXBUUWICZ-WPRPVWTQSA-N 0 0 193.250 0.299 10 0 ACAERN CCCNC(=O)[C@@H]1C[C@H](C)CO1 718408450 674061687 /nfs/dbraw/zinc/06/16/87/674061687.db2.gz XRYWVELAAQMUCC-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN O=C(C1CSC1)N1CCCO1 718434320 674061688 /nfs/dbraw/zinc/06/16/88/674061688.db2.gz WXYCUTAEWAEMLS-UHFFFAOYSA-N 0 0 173.237 0.513 10 0 ACAERN Cc1cnc(N[C@@]23COC[C@@H]2C3)nc1 718059349 674058334 /nfs/dbraw/zinc/05/83/34/674058334.db2.gz ZLYCPTYRMZQUSC-WPRPVWTQSA-N 0 0 191.234 0.986 10 0 ACAERN c1cc(CN[C@@]23COC[C@@H]2C3)n[nH]1 717970988 674058349 /nfs/dbraw/zinc/05/83/49/674058349.db2.gz XPPUQSXPUSRPIV-CBAPKCEASA-N 0 0 179.223 0.288 10 0 ACAERN CCC(=O)CNC(=O)[C@H]1C[C@@H](C)CO1 718394732 674061689 /nfs/dbraw/zinc/06/16/89/674061689.db2.gz KTYNKWQORDGFDU-VXNVDRBHSA-N 0 0 199.250 0.507 10 0 ACAERN CO[C@@H]1CC[C@@H]1[NH2+][C@@H](C)c1nnn[n-]1 724150073 1430089734 /nfs/dbraw/zinc/08/97/34/1430089734.db2.gz VAPDOGVNPYPHLE-LYFYHCNISA-N 0 0 197.242 0.028 10 0 ACAERN C[C@@H]1CO[C@@H](C(=O)N(C)C)C1 718403625 674061691 /nfs/dbraw/zinc/06/16/91/674061691.db2.gz GAKJQBBVVQPYSL-NKWVEPMBSA-N 0 0 157.213 0.500 10 0 ACAERN CCNC(=O)[C@H]1C[C@@H](C)CO1 718404125 674061700 /nfs/dbraw/zinc/06/17/00/674061700.db2.gz KDGHPSNEDNRFKA-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN CCN(OC)C(=O)[C@H]1CCC[N@@H+]1C 166787187 1169277337 /nfs/dbraw/zinc/27/73/37/1169277337.db2.gz GVGGLZDGQIFEAO-MRVPVSSYSA-N 0 0 186.255 0.491 10 0 ACAERN C[C@H]1CO[C@@H](C(=O)N2CCOCC2)C1 718403125 674061706 /nfs/dbraw/zinc/06/17/06/674061706.db2.gz CDLWEYRNVZHOJM-RKDXNWHRSA-N 0 0 199.250 0.270 10 0 ACAERN COC(=O)N[C@@]12COC[C@@H]1C2 718110471 674058724 /nfs/dbraw/zinc/05/87/24/674058724.db2.gz INNMVBCQUXJMPM-FSPLSTOPSA-N 0 0 157.169 0.131 10 0 ACAERN C=CC(=O)NCC[C@H]1CCCO1 38096338 674064466 /nfs/dbraw/zinc/06/44/66/674064466.db2.gz FWVJXPJNXBITBQ-MRVPVSSYSA-N 0 0 169.224 0.858 10 0 ACAERN CN(C)C(=O)N[C@@]12COC[C@@H]1C2 718116017 674058913 /nfs/dbraw/zinc/05/89/13/674058913.db2.gz WTZPFLSDDJZEGE-XPUUQOCRSA-N 0 0 170.212 0.047 10 0 ACAERN CC(C)(C)NC(=O)N[C@@]12COC[C@@H]1C2 718112020 674058915 /nfs/dbraw/zinc/05/89/15/674058915.db2.gz MGYRJTHPVDTXCO-XVKPBYJWSA-N 0 0 198.266 0.873 10 0 ACAERN Cc1coc(CNCC(=O)N(C)C)c1 718113126 674058949 /nfs/dbraw/zinc/05/89/49/674058949.db2.gz HJECJOYIRCOVJJ-UHFFFAOYSA-N 0 0 196.250 0.766 10 0 ACAERN C[C@H]1CO[C@@H](C(=O)N2CCCCN2)C1 718566216 674062962 /nfs/dbraw/zinc/06/29/62/674062962.db2.gz RYXMOYKPIUGXTO-RKDXNWHRSA-N 0 0 198.266 0.538 10 0 ACAERN CC(C)=CC(=O)N[C@@]12COC[C@@H]1C2 718095312 674058968 /nfs/dbraw/zinc/05/89/68/674058968.db2.gz ZAZMZWYAFSELPL-WPRPVWTQSA-N 0 0 181.235 0.858 10 0 ACAERN Cc1c(F)ncnc1NC/C=C\CO 718184332 674061067 /nfs/dbraw/zinc/06/10/67/674061067.db2.gz BKZYZBWWQIMNJS-IHWYPQMZSA-N 0 0 197.213 0.885 10 0 ACAERN CCCOc1ncnc(OC)c1N 87205960 674058979 /nfs/dbraw/zinc/05/89/79/674058979.db2.gz HVPIOKLICKYYMG-UHFFFAOYSA-N 0 0 183.211 0.856 10 0 ACAERN CC(C)OC(=O)N[C@@]12COC[C@@H]1C2 718116117 674058986 /nfs/dbraw/zinc/05/89/86/674058986.db2.gz XNGLUDUKFAFLDC-CBAPKCEASA-N 0 0 185.223 0.910 10 0 ACAERN CCN(C)C(=O)N[C@@]12COC[C@@H]1C2 718116890 674058995 /nfs/dbraw/zinc/05/89/95/674058995.db2.gz YKDNONXBAHICRC-CBAPKCEASA-N 0 0 184.239 0.437 10 0 ACAERN CCCCNC(=O)N[C@@]12COC[C@@H]1C2 718112948 674059021 /nfs/dbraw/zinc/05/90/21/674059021.db2.gz NONLJLWFFWFVKB-WPRPVWTQSA-N 0 0 198.266 0.875 10 0 ACAERN CCCC(=O)N[C@@]12COC[C@@H]1C2 718094684 674059080 /nfs/dbraw/zinc/05/90/80/674059080.db2.gz VTBFAVRFPGVAAI-CBAPKCEASA-N 0 0 169.224 0.692 10 0 ACAERN CCN(CC)C(=O)N[C@@]12COC[C@@H]1C2 718113027 674059084 /nfs/dbraw/zinc/05/90/84/674059084.db2.gz NXZONZVNGFQKPZ-WPRPVWTQSA-N 0 0 198.266 0.827 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)C(F)F 718092533 674059094 /nfs/dbraw/zinc/05/90/94/674059094.db2.gz MEHDKBOXIDWQCF-FFWSUHOLSA-N 0 0 177.150 0.157 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)c1ccco1 718095061 674059103 /nfs/dbraw/zinc/05/91/03/674059103.db2.gz XVPKVQSNBAOTSB-XVKPBYJWSA-N 0 0 193.202 0.798 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)C1CC1 718091490 674059132 /nfs/dbraw/zinc/05/91/32/674059132.db2.gz ILHXAMNSIXQJTA-CBAPKCEASA-N 0 0 167.208 0.302 10 0 ACAERN CCNC(=O)N[C@@]12COC[C@@H]1C2 718113567 674059143 /nfs/dbraw/zinc/05/91/43/674059143.db2.gz QHVCCSIXTGKDOH-XPUUQOCRSA-N 0 0 170.212 0.094 10 0 ACAERN CCCOC(=O)N[C@@]12COC[C@@H]1C2 718091030 674059163 /nfs/dbraw/zinc/05/91/63/674059163.db2.gz FOOVMNUKFCKEGZ-CBAPKCEASA-N 0 0 185.223 0.912 10 0 ACAERN Cc1coc(CN[C@H](C)C(N)=O)c1 718087085 674059170 /nfs/dbraw/zinc/05/91/70/674059170.db2.gz QTFAUCAFJBJQIT-SSDOTTSWSA-N 0 0 182.223 0.551 10 0 ACAERN CC(C)NC(=O)N[C@@]12COC[C@@H]1C2 718110436 674059196 /nfs/dbraw/zinc/05/91/96/674059196.db2.gz IDSCSAZIZQPDFX-CBAPKCEASA-N 0 0 184.239 0.483 10 0 ACAERN O=C(NCC1CC1)N[C@@]12COC[C@@H]1C2 718112502 674059268 /nfs/dbraw/zinc/05/92/68/674059268.db2.gz NFICPNGEJGATMO-WPRPVWTQSA-N 0 0 196.250 0.485 10 0 ACAERN CC(C)C(=O)N[C@@]12COC[C@@H]1C2 718090792 674059307 /nfs/dbraw/zinc/05/93/07/674059307.db2.gz DUQFBOJCFCIKRM-CBAPKCEASA-N 0 0 169.224 0.548 10 0 ACAERN CCCOCC(=O)N[C@@]12COC[C@@H]1C2 718091850 674059328 /nfs/dbraw/zinc/05/93/28/674059328.db2.gz JQEYEBKJPBTEQZ-WPRPVWTQSA-N 0 0 199.250 0.318 10 0 ACAERN O=C(CCCCO)N[C@@]12COC[C@@H]1C2 718090700 674059379 /nfs/dbraw/zinc/05/93/79/674059379.db2.gz CIKQFLYXGMYBQW-WPRPVWTQSA-N 0 0 199.250 0.054 10 0 ACAERN CCC(=O)N[C@@]12COC[C@@H]1C2 718091357 674059400 /nfs/dbraw/zinc/05/94/00/674059400.db2.gz GQJGLIIHGOWAOM-XPUUQOCRSA-N 0 0 155.197 0.302 10 0 ACAERN CC1(C)Cc2[nH]c(=O)[nH]c(=O)c2C1 166932902 1169278394 /nfs/dbraw/zinc/27/83/94/1169278394.db2.gz GCQHHWIHYADZAQ-UHFFFAOYSA-N 0 0 180.207 0.188 10 0 ACAERN Cc1c(F)ncnc1NC/C=C/CO 718184336 674061142 /nfs/dbraw/zinc/06/11/42/674061142.db2.gz BKZYZBWWQIMNJS-NSCUHMNNSA-N 0 0 197.213 0.885 10 0 ACAERN Cc1cc(NC/C=C/CO)nc(F)n1 718188358 674060136 /nfs/dbraw/zinc/06/01/36/674060136.db2.gz XQGNGGDXXWUSNT-NSCUHMNNSA-N 0 0 197.213 0.885 10 0 ACAERN Cc1cc(NC/C=C\CO)nc(F)n1 718188357 674060203 /nfs/dbraw/zinc/06/02/03/674060203.db2.gz XQGNGGDXXWUSNT-IHWYPQMZSA-N 0 0 197.213 0.885 10 0 ACAERN CC(C)NC(=O)[C@@H]1C[C@@H](C)CO1 718403586 674061719 /nfs/dbraw/zinc/06/17/19/674061719.db2.gz FHOJUMGSCHHAPM-SFYZADRCSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@@H]1CO[C@@H](C(=O)N2CC=CCN2)C1 718419591 674061721 /nfs/dbraw/zinc/06/17/21/674061721.db2.gz XTSZQOKYASNORI-DTWKUNHWSA-N 0 0 196.250 0.314 10 0 ACAERN C[C@H]1CO[C@@H](C(=O)N2CCCCO2)C1 718403569 674061723 /nfs/dbraw/zinc/06/17/23/674061723.db2.gz FFKSCCYINUXAIH-RKDXNWHRSA-N 0 0 199.250 0.965 10 0 ACAERN CCC(=O)CNC(=O)[C@@H]1C[C@@H](C)CO1 718394729 674061725 /nfs/dbraw/zinc/06/17/25/674061725.db2.gz KTYNKWQORDGFDU-APPZFPTMSA-N 0 0 199.250 0.507 10 0 ACAERN OC/C=C\CNc1nccnc1F 718188477 674060700 /nfs/dbraw/zinc/06/07/00/674060700.db2.gz ZZEAFVYFZAKUFY-UPHRSURJSA-N 0 0 183.186 0.576 10 0 ACAERN CCc1nc[nH]c1C(N)=O 166783919 1169279534 /nfs/dbraw/zinc/27/95/34/1169279534.db2.gz PKFLMKHBWFKCNU-UHFFFAOYSA-N 0 0 139.158 0.071 10 0 ACAERN CCN(OC)C(=O)[C@@H]1CCC[N@@H+]1C 166787078 1169279548 /nfs/dbraw/zinc/27/95/48/1169279548.db2.gz GVGGLZDGQIFEAO-QMMMGPOBSA-N 0 0 186.255 0.491 10 0 ACAERN OC/C=C/CNc1nccnc1F 718188475 674060709 /nfs/dbraw/zinc/06/07/09/674060709.db2.gz ZZEAFVYFZAKUFY-OWOJBTEDSA-N 0 0 183.186 0.576 10 0 ACAERN C=CC(=O)NCCC(=O)N(CC)CC 37752618 674061028 /nfs/dbraw/zinc/06/10/28/674061028.db2.gz KGNYXLXFJFRVIC-UHFFFAOYSA-N 0 0 198.266 0.547 10 0 ACAERN C[C@@H]1CO[C@H](C(=O)N2CCCCN2)C1 718566214 674063020 /nfs/dbraw/zinc/06/30/20/674063020.db2.gz RYXMOYKPIUGXTO-IUCAKERBSA-N 0 0 198.266 0.538 10 0 ACAERN C[C@H]1CO[C@@H](C(=O)N2CC=CCN2)C1 718419593 674061535 /nfs/dbraw/zinc/06/15/35/674061535.db2.gz XTSZQOKYASNORI-RKDXNWHRSA-N 0 0 196.250 0.314 10 0 ACAERN C[C@@H]1CO[C@H](C(=O)N2CCCCO2)C1 718403567 674061541 /nfs/dbraw/zinc/06/15/41/674061541.db2.gz FFKSCCYINUXAIH-IUCAKERBSA-N 0 0 199.250 0.965 10 0 ACAERN C[C@@H]1CO[C@H](C(=O)N2CC=CCN2)C1 718419592 674061552 /nfs/dbraw/zinc/06/15/52/674061552.db2.gz XTSZQOKYASNORI-IUCAKERBSA-N 0 0 196.250 0.314 10 0 ACAERN CCCC(=O)NC1CC(CC(N)=O)C1 718560710 674063075 /nfs/dbraw/zinc/06/30/75/674063075.db2.gz 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718408447 674061750 /nfs/dbraw/zinc/06/17/50/674061750.db2.gz XRYWVELAAQMUCC-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@H]1CO[C@@H](C(=O)NC2CC2)C1 718407791 674061751 /nfs/dbraw/zinc/06/17/51/674061751.db2.gz VIRUVDFGOGGOLA-HTRCEHHLSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H]1CO[C@@H](C(=O)N2CCOCC2)C1 718403121 674061752 /nfs/dbraw/zinc/06/17/52/674061752.db2.gz CDLWEYRNVZHOJM-DTWKUNHWSA-N 0 0 199.250 0.270 10 0 ACAERN CCCNC(=O)[C@@H]1C[C@@H](C)CO1 718408449 674061756 /nfs/dbraw/zinc/06/17/56/674061756.db2.gz XRYWVELAAQMUCC-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@H]1CO[C@H](C(=O)N2CCCCO2)C1 718403561 674061762 /nfs/dbraw/zinc/06/17/62/674061762.db2.gz FFKSCCYINUXAIH-BDAKNGLRSA-N 0 0 199.250 0.965 10 0 ACAERN C[C@H]1CO[C@H](C(=O)N(C)C)C1 718403627 674061763 /nfs/dbraw/zinc/06/17/63/674061763.db2.gz GAKJQBBVVQPYSL-RQJHMYQMSA-N 0 0 157.213 0.500 10 0 ACAERN CCCNC(=O)[C@H]1C[C@@H](C)CO1 718408445 674061764 /nfs/dbraw/zinc/06/17/64/674061764.db2.gz XRYWVELAAQMUCC-HTQZYQBOSA-N 0 0 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674062875 /nfs/dbraw/zinc/06/28/75/674062875.db2.gz DQMRRTCUYZHFHP-HWKANZROSA-N 0 0 157.213 0.403 10 0 ACAERN C[C@H]1CO[C@H](C(=O)N2CCCCN2)C1 718566210 674063114 /nfs/dbraw/zinc/06/31/14/674063114.db2.gz RYXMOYKPIUGXTO-BDAKNGLRSA-N 0 0 198.266 0.538 10 0 ACAERN C[C@@H]1CO[C@@H](C(=O)N2CCCCN2)C1 718566212 674063117 /nfs/dbraw/zinc/06/31/17/674063117.db2.gz RYXMOYKPIUGXTO-DTWKUNHWSA-N 0 0 198.266 0.538 10 0 ACAERN COCC(C)(C)CCNC(N)=O 718908009 674063448 /nfs/dbraw/zinc/06/34/48/674063448.db2.gz VTUHDSNPPRQGEZ-UHFFFAOYSA-N 0 0 174.244 0.717 10 0 ACAERN C/C=C\C(=O)N1CCC[C@@H](O)[C@H]1C 718886965 674063608 /nfs/dbraw/zinc/06/36/08/674063608.db2.gz DRSDXZSLUDYNEF-NUDHGDNISA-N 0 0 183.251 0.934 10 0 ACAERN C=CC(=O)NCCc1cnoc1 718883167 674063617 /nfs/dbraw/zinc/06/36/17/674063617.db2.gz BPXMAPLPWYCFSM-UHFFFAOYSA-N 0 0 166.180 0.519 10 0 ACAERN CNC(=O)NCCC(C)(C)COC 718906191 674063637 /nfs/dbraw/zinc/06/36/37/674063637.db2.gz LPAKMOBFBDPJDY-UHFFFAOYSA-N 0 0 188.271 0.978 10 0 ACAERN 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ABIITOBTEWFDPB-UHFFFAOYSA-N 0 0 180.236 0.977 10 0 ACAERN COCC(=O)N[C@H](C)C(C)(C)OC 720059371 674066186 /nfs/dbraw/zinc/06/61/86/674066186.db2.gz BPCMZJNEZBDZJX-SSDOTTSWSA-N 0 0 189.255 0.563 10 0 ACAERN Cc1conc1C(=O)N[C@@H](C)[C@@H](C)O 720421230 674070210 /nfs/dbraw/zinc/07/02/10/674070210.db2.gz DDYMLOKEYFLVTH-NKWVEPMBSA-N 0 0 198.222 0.482 10 0 ACAERN COCC(=O)N[C@@H](C)C(C)(C)OC 720059372 674066432 /nfs/dbraw/zinc/06/64/32/674066432.db2.gz BPCMZJNEZBDZJX-ZETCQYMHSA-N 0 0 189.255 0.563 10 0 ACAERN COC(=O)CCCSCC(N)=O 167738374 1169285278 /nfs/dbraw/zinc/28/52/78/1169285278.db2.gz JZVOFNGJLFYQIK-UHFFFAOYSA-N 0 0 191.252 0.158 10 0 ACAERN COCC(=O)N1CCO[C@H](C)CC1 720461798 674070221 /nfs/dbraw/zinc/07/02/21/674070221.db2.gz VSVNTUVIBTVUMY-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(C)(C)[C@H](C)NS(C)(=O)=O 720081680 674066657 /nfs/dbraw/zinc/06/66/57/674066657.db2.gz UUQRZDYALQXAAL-LURJTMIESA-N 0 0 195.284 0.349 10 0 ACAERN CC(C)NC(=O)c1cnc(CN)s1 720182741 674066677 /nfs/dbraw/zinc/06/66/77/674066677.db2.gz MNNUGLGDCNTQTF-UHFFFAOYSA-N 0 0 199.279 0.740 10 0 ACAERN CNC(=S)N[C@@H](C)C(C)(C)OC 720069381 674066743 /nfs/dbraw/zinc/06/67/43/674066743.db2.gz RRHCYMHYVYXVMH-LURJTMIESA-N 0 0 190.312 0.894 10 0 ACAERN CCCNC(=O)c1cnc(CN)s1 720181934 674066797 /nfs/dbraw/zinc/06/67/97/674066797.db2.gz JYJGHLREDIXEFN-UHFFFAOYSA-N 0 0 199.279 0.742 10 0 ACAERN CC(=O)OCCC(C)(C)O 38220243 674066824 /nfs/dbraw/zinc/06/68/24/674066824.db2.gz BPPVFJVSDUZRPX-UHFFFAOYSA-N 0 0 146.186 0.711 10 0 ACAERN COC(=O)N[C@H](C)c1cn(C)nn1 720541714 674070694 /nfs/dbraw/zinc/07/06/94/674070694.db2.gz USVIJXFDLASNER-RXMQYKEDSA-N 0 0 184.199 0.232 10 0 ACAERN CNC(=S)N[C@H](C)C(C)(C)OC 720069384 674066862 /nfs/dbraw/zinc/06/68/62/674066862.db2.gz RRHCYMHYVYXVMH-ZCFIWIBFSA-N 0 0 190.312 0.894 10 0 ACAERN CON(C)C(=O)[C@@H](C)[C@H]1CCCO1 720608763 674070695 /nfs/dbraw/zinc/07/06/95/674070695.db2.gz CQGGUKQMFBTTJL-JGVFFNPUSA-N 0 0 187.239 0.821 10 0 ACAERN CNC(=O)N[C@H](C)C(C)(C)OC 720075516 674066904 /nfs/dbraw/zinc/06/69/04/674066904.db2.gz ZJMPPPRHPCZLFN-ZCFIWIBFSA-N 0 0 174.244 0.729 10 0 ACAERN CC(=O)COC(=O)c1ccccn1 38234509 674066920 /nfs/dbraw/zinc/06/69/20/674066920.db2.gz CTVIYKNFSMJCTD-UHFFFAOYSA-N 0 0 179.175 0.827 10 0 ACAERN CNC(=O)N[C@@H](C)C(C)(C)OC 720075514 674066939 /nfs/dbraw/zinc/06/69/39/674066939.db2.gz ZJMPPPRHPCZLFN-LURJTMIESA-N 0 0 174.244 0.729 10 0 ACAERN CCONC(=O)[C@H](C)[C@@H]1CCCO1 720608779 674070704 /nfs/dbraw/zinc/07/07/04/674070704.db2.gz CZVBJJAHUUICFR-SFYZADRCSA-N 0 0 187.239 0.869 10 0 ACAERN NCc1ncc(C(=O)NC2CC2)s1 720180157 674066996 /nfs/dbraw/zinc/06/69/96/674066996.db2.gz DLBZHIWDHCVWFK-UHFFFAOYSA-N 0 0 197.263 0.494 10 0 ACAERN COC(C)(C)[C@@H](C)NS(C)(=O)=O 720081685 674067015 /nfs/dbraw/zinc/06/70/15/674067015.db2.gz UUQRZDYALQXAAL-ZCFIWIBFSA-N 0 0 195.284 0.349 10 0 ACAERN CC(=O)CN1CCC[C@H](C(C)=O)C1 722089913 674067099 /nfs/dbraw/zinc/06/70/99/674067099.db2.gz KCMAZGISJHRZCI-JTQLQIEISA-N 0 0 183.251 0.876 10 0 ACAERN CC(=O)CN1CCC[C@@H](C(C)=O)C1 722089919 674067215 /nfs/dbraw/zinc/06/72/15/674067215.db2.gz KCMAZGISJHRZCI-SNVBAGLBSA-N 0 0 183.251 0.876 10 0 ACAERN C=CCS(=O)(=O)N1CCC1 167700335 1169286080 /nfs/dbraw/zinc/28/60/80/1169286080.db2.gz HAGYUIJQHWASHQ-UHFFFAOYSA-N 0 0 161.226 0.208 10 0 ACAERN Cc1conc1Cn1cncn1 720388587 674069082 /nfs/dbraw/zinc/06/90/82/674069082.db2.gz FKDBXECQPISQRE-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN Cc1conc1CN1CC[C@H](O)C1 720350886 674067461 /nfs/dbraw/zinc/06/74/61/674067461.db2.gz MILFYNCTBAIXIN-QMMMGPOBSA-N 0 0 182.223 0.550 10 0 ACAERN Cc1conc1CNC(C)(C)CO 720343941 674067471 /nfs/dbraw/zinc/06/74/71/674067471.db2.gz DGDUVQDWBLTTMS-UHFFFAOYSA-N 0 0 184.239 0.844 10 0 ACAERN Cc1conc1CN1CCOCC1 720344697 674067482 /nfs/dbraw/zinc/06/74/82/674067482.db2.gz IZNMUOWRQHSZDX-UHFFFAOYSA-N 0 0 182.223 0.815 10 0 ACAERN C[C@H](C(=O)N1CCCO1)[C@@H]1CCCO1 720616185 674070718 /nfs/dbraw/zinc/07/07/18/674070718.db2.gz VNCLUSNCNMYEKN-IUCAKERBSA-N 0 0 199.250 0.965 10 0 ACAERN Cc1conc1CN1CCN(C)CC1 720349123 674067601 /nfs/dbraw/zinc/06/76/01/674067601.db2.gz CEXIOIBSSPEWFY-UHFFFAOYSA-N 0 0 195.266 0.730 10 0 ACAERN Cc1conc1CN1CCC[C@H]1CO 720354447 674068113 /nfs/dbraw/zinc/06/81/13/674068113.db2.gz DTJBKLLBYYHRFG-VIFPVBQESA-N 0 0 196.250 0.940 10 0 ACAERN CCN(CC(=O)OC)Cc1ccon1 720352003 674068124 /nfs/dbraw/zinc/06/81/24/674068124.db2.gz IFQOHZRQBUBYPK-UHFFFAOYSA-N 0 0 198.222 0.670 10 0 ACAERN Cc1conc1CN1CC[C@](C)(O)C1 720355661 674068148 /nfs/dbraw/zinc/06/81/48/674068148.db2.gz LQOCRFKSBVRKAD-JTQLQIEISA-N 0 0 196.250 0.940 10 0 ACAERN Cc1conc1CN(C)C[C@@H](C)O 720352320 674068156 /nfs/dbraw/zinc/06/81/56/674068156.db2.gz CSVKNOAIRQCZMO-MRVPVSSYSA-N 0 0 184.239 0.796 10 0 ACAERN Cc1conc1CN1CCC[C@@H]1CO 720354441 674068166 /nfs/dbraw/zinc/06/81/66/674068166.db2.gz DTJBKLLBYYHRFG-SECBINFHSA-N 0 0 196.250 0.940 10 0 ACAERN Cc1conc1CN1CCC[C@H](O)C1 720358043 674068196 /nfs/dbraw/zinc/06/81/96/674068196.db2.gz UFQBGUIQTVZLLW-VIFPVBQESA-N 0 0 196.250 0.940 10 0 ACAERN Cc1conc1CN(C)[C@H](C)CO 720352298 674068208 /nfs/dbraw/zinc/06/82/08/674068208.db2.gz BVWWZNJVFNTLIR-MRVPVSSYSA-N 0 0 184.239 0.796 10 0 ACAERN Cc1conc1CN(C)[C@@H](C)CO 720352299 674068232 /nfs/dbraw/zinc/06/82/32/674068232.db2.gz BVWWZNJVFNTLIR-QMMMGPOBSA-N 0 0 184.239 0.796 10 0 ACAERN Cc1conc1CN1CC[C@@](C)(O)C1 720355662 674068250 /nfs/dbraw/zinc/06/82/50/674068250.db2.gz LQOCRFKSBVRKAD-SNVBAGLBSA-N 0 0 196.250 0.940 10 0 ACAERN Cc1conc1CN1CC[C@@H](CO)C1 720359679 674068254 /nfs/dbraw/zinc/06/82/54/674068254.db2.gz YYEJWBPKRHMAHO-SECBINFHSA-N 0 0 196.250 0.797 10 0 ACAERN Cc1conc1CN(CCO)C1CC1 720354531 674068283 /nfs/dbraw/zinc/06/82/83/674068283.db2.gz FTNSYQQICKZNTC-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN CCN(CCO)Cc1nocc1C 720355593 674068288 /nfs/dbraw/zinc/06/82/88/674068288.db2.gz KBTMGNOOIOZJOH-UHFFFAOYSA-N 0 0 184.239 0.797 10 0 ACAERN Cc1conc1CN1CCC(O)CC1 720355657 674068293 /nfs/dbraw/zinc/06/82/93/674068293.db2.gz LIFJGRHWKYKKOH-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN CO[C@H](C)CN1CC(C)(O)C1 167431914 1169287180 /nfs/dbraw/zinc/28/71/80/1169287180.db2.gz AKHNQTILPIVJNG-SSDOTTSWSA-N 0 0 159.229 0.088 10 0 ACAERN Cc1conc1CN1CCC[C@@H](O)C1 720358036 674068316 /nfs/dbraw/zinc/06/83/16/674068316.db2.gz UFQBGUIQTVZLLW-SECBINFHSA-N 0 0 196.250 0.940 10 0 ACAERN Cc1conc1CN(C)CCCO 720359628 674068330 /nfs/dbraw/zinc/06/83/30/674068330.db2.gz YEWYMQFLFFREBW-UHFFFAOYSA-N 0 0 184.239 0.797 10 0 ACAERN Cc1conc1CN1CC[C@H](CO)C1 720359680 674068333 /nfs/dbraw/zinc/06/83/33/674068333.db2.gz YYEJWBPKRHMAHO-VIFPVBQESA-N 0 0 196.250 0.797 10 0 ACAERN CO[C@@H](C)CN1CC(C)(O)C1 167431813 1169287527 /nfs/dbraw/zinc/28/75/27/1169287527.db2.gz AKHNQTILPIVJNG-ZETCQYMHSA-N 0 0 159.229 0.088 10 0 ACAERN Cc1conc1CN1CC=CCN1 720399966 674068671 /nfs/dbraw/zinc/06/86/71/674068671.db2.gz IAYIMYVAKVIGTE-UHFFFAOYSA-N 0 0 179.223 0.859 10 0 ACAERN Cc1conc1CN1C[C@H](O)C[C@@H]1C 720368743 674068673 /nfs/dbraw/zinc/06/86/73/674068673.db2.gz FWTIZFOLOPGSHP-DTWKUNHWSA-N 0 0 196.250 0.938 10 0 ACAERN Cc1conc1CN1C[C@H](C)[C@@H](O)C1 720368778 674068745 /nfs/dbraw/zinc/06/87/45/674068745.db2.gz GSFUPZQVSBOJRS-XVKPBYJWSA-N 0 0 196.250 0.796 10 0 ACAERN Cc1conc1CN1C[C@@H](C)[C@@H](O)C1 720368776 674068784 /nfs/dbraw/zinc/06/87/84/674068784.db2.gz GSFUPZQVSBOJRS-XCBNKYQSSA-N 0 0 196.250 0.796 10 0 ACAERN Cc1cc(CNc2cn(C)nn2)no1 720379165 674068828 /nfs/dbraw/zinc/06/88/28/674068828.db2.gz MHRSCCCETATUDG-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN Cc1conc1CN1C[C@@H](O)C[C@@H]1C 720368744 674068890 /nfs/dbraw/zinc/06/88/90/674068890.db2.gz FWTIZFOLOPGSHP-IUCAKERBSA-N 0 0 196.250 0.938 10 0 ACAERN Cc1cc(CNC2CC(CO)C2)no1 720369141 674068913 /nfs/dbraw/zinc/06/89/13/674068913.db2.gz ISPMNKQYONNSKI-UHFFFAOYSA-N 0 0 196.250 0.844 10 0 ACAERN Cc1conc1CN1C[C@@H](O)C[C@H]1C 720368742 674068946 /nfs/dbraw/zinc/06/89/46/674068946.db2.gz FWTIZFOLOPGSHP-BDAKNGLRSA-N 0 0 196.250 0.938 10 0 ACAERN Cc1conc1CN1C[C@H](C)[C@H](O)C1 720368774 674068989 /nfs/dbraw/zinc/06/89/89/674068989.db2.gz GSFUPZQVSBOJRS-OIBJUYFYSA-N 0 0 196.250 0.796 10 0 ACAERN Cc1conc1Cn1ccnn1 720400082 674069000 /nfs/dbraw/zinc/06/90/00/674069000.db2.gz KBGNAYNDNIYVSY-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN Cc1conc1CN1C[C@@H](O)[C@H](C)C1 720368772 674069055 /nfs/dbraw/zinc/06/90/55/674069055.db2.gz GSFUPZQVSBOJRS-GMSGAONNSA-N 0 0 196.250 0.796 10 0 ACAERN Cc1conc1CN1C[C@H](O)C[C@H]1C 720368745 674069070 /nfs/dbraw/zinc/06/90/70/674069070.db2.gz FWTIZFOLOPGSHP-RKDXNWHRSA-N 0 0 196.250 0.938 10 0 ACAERN CCC[C@@H](OC)C(N)=O 168903691 1169288383 /nfs/dbraw/zinc/28/83/83/1169288383.db2.gz FPYPFDCKQLLTFT-RXMQYKEDSA-N 0 0 131.175 0.287 10 0 ACAERN COCC(=O)N1CCO[C@@H](C)CC1 720461803 674069647 /nfs/dbraw/zinc/06/96/47/674069647.db2.gz VSVNTUVIBTVUMY-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN C[C@@H]1CCN(C(=O)C(F)F)CCO1 720461005 674069680 /nfs/dbraw/zinc/06/96/80/674069680.db2.gz SFEZAHSHBHSXJO-ZCFIWIBFSA-N 0 0 193.193 0.889 10 0 ACAERN COC(=O)CN1CCO[C@@H](C)CC1 720426947 674069782 /nfs/dbraw/zinc/06/97/82/674069782.db2.gz QTIBXTOXBBIBEZ-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN Cc1cc(CN[C@@]23COC[C@@H]2C3)no1 720414354 674069817 /nfs/dbraw/zinc/06/98/17/674069817.db2.gz WBTZEBDTVXFXQN-WPRPVWTQSA-N 0 0 194.234 0.862 10 0 ACAERN Cc1conc1C(=O)N[C@H](C)[C@@H](C)O 720421232 674069825 /nfs/dbraw/zinc/06/98/25/674069825.db2.gz DDYMLOKEYFLVTH-RNFRBKRXSA-N 0 0 198.222 0.482 10 0 ACAERN Cc1conc1C(=O)N[C@H](C)[C@H](C)O 720421235 674069844 /nfs/dbraw/zinc/06/98/44/674069844.db2.gz DDYMLOKEYFLVTH-RQJHMYQMSA-N 0 0 198.222 0.482 10 0 ACAERN COC(=O)CN1CCO[C@H](C)CC1 720426945 674069971 /nfs/dbraw/zinc/06/99/71/674069971.db2.gz QTIBXTOXBBIBEZ-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN CC(=O)CN1CCO[C@H](C)CC1 720401469 674070064 /nfs/dbraw/zinc/07/00/64/674070064.db2.gz XCYKEPUNXMZEAD-SECBINFHSA-N 0 0 171.240 0.686 10 0 ACAERN Cc1conc1C(=O)N[C@@H](C)[C@H](C)O 720421228 674070081 /nfs/dbraw/zinc/07/00/81/674070081.db2.gz DDYMLOKEYFLVTH-BQBZGAKWSA-N 0 0 198.222 0.482 10 0 ACAERN CC(=O)CN1CCO[C@@H](C)CC1 720401470 674070112 /nfs/dbraw/zinc/07/01/12/674070112.db2.gz XCYKEPUNXMZEAD-VIFPVBQESA-N 0 0 171.240 0.686 10 0 ACAERN Cc1conc1C(=O)N1CCCO1 720462012 674070159 /nfs/dbraw/zinc/07/01/59/674070159.db2.gz YFKMFTVMOAYNEN-UHFFFAOYSA-N 0 0 182.179 0.761 10 0 ACAERN CC1CN(C(=O)[C@H]2C[C@H]2F)C1 168558241 1169289356 /nfs/dbraw/zinc/28/93/56/1169289356.db2.gz KFQLQDRRIGPYRI-NKWVEPMBSA-N 0 0 157.188 0.823 10 0 ACAERN CC[C@H](C)NC(=O)C[C@@H](C)O 168499325 1169289661 /nfs/dbraw/zinc/28/96/61/1169289661.db2.gz ULCSOHKXCMEPSW-NKWVEPMBSA-N 0 0 159.229 0.672 10 0 ACAERN CONC(=O)[C@H](C)[C@@H]1CCCO1 720614331 674070576 /nfs/dbraw/zinc/07/05/76/674070576.db2.gz LKRCOLCGOWRZSH-RQJHMYQMSA-N 0 0 173.212 0.479 10 0 ACAERN CONC(=O)[C@H](C)[C@H]1CCCO1 720614329 674070599 /nfs/dbraw/zinc/07/05/99/674070599.db2.gz LKRCOLCGOWRZSH-RNFRBKRXSA-N 0 0 173.212 0.479 10 0 ACAERN C[C@H]1CCN(C(=O)N(C)C)CCO1 720516505 674070604 /nfs/dbraw/zinc/07/06/04/674070604.db2.gz WYVUEYBJVCQLIC-QMMMGPOBSA-N 0 0 186.255 0.779 10 0 ACAERN CC(C)C(=O)N[C@@H](C)c1cn(C)nn1 720571442 674070628 /nfs/dbraw/zinc/07/06/28/674070628.db2.gz WJFXBPJMQKPQCV-ZETCQYMHSA-N 0 0 196.254 0.648 10 0 ACAERN C[C@@H]1CCN(C(=O)N(C)C)CCO1 720516502 674070664 /nfs/dbraw/zinc/07/06/64/674070664.db2.gz WYVUEYBJVCQLIC-MRVPVSSYSA-N 0 0 186.255 0.779 10 0 ACAERN C[C@@H](NC(=O)C1CC1)c1cn(C)nn1 720569789 674070674 /nfs/dbraw/zinc/07/06/74/674070674.db2.gz MHHALDLLFQBCIT-ZCFIWIBFSA-N 0 0 194.238 0.402 10 0 ACAERN CCONC(=O)[C@@H](C)[C@@H]1CCCO1 720608780 674070675 /nfs/dbraw/zinc/07/06/75/674070675.db2.gz CZVBJJAHUUICFR-YUMQZZPRSA-N 0 0 187.239 0.869 10 0 ACAERN CCCC(=O)N[C@H](C)c1cn(C)nn1 720570615 674070680 /nfs/dbraw/zinc/07/06/80/674070680.db2.gz STCVJPIAQKCUNC-SSDOTTSWSA-N 0 0 196.254 0.792 10 0 ACAERN COC(=O)N[C@@H](C)c1cn(C)nn1 720541715 674070681 /nfs/dbraw/zinc/07/06/81/674070681.db2.gz USVIJXFDLASNER-YFKPBYRVSA-N 0 0 184.199 0.232 10 0 ACAERN CCONC(=O)[C@@H](C)[C@H]1CCCO1 720608778 674070720 /nfs/dbraw/zinc/07/07/20/674070720.db2.gz CZVBJJAHUUICFR-JGVFFNPUSA-N 0 0 187.239 0.869 10 0 ACAERN CONC(=O)[C@@H](C)[C@@H]1CCCO1 720614325 674070735 /nfs/dbraw/zinc/07/07/35/674070735.db2.gz LKRCOLCGOWRZSH-BQBZGAKWSA-N 0 0 173.212 0.479 10 0 ACAERN CON(C)C(=O)[C@H](C)[C@H]1CCCO1 720608762 674070738 /nfs/dbraw/zinc/07/07/38/674070738.db2.gz CQGGUKQMFBTTJL-HTQZYQBOSA-N 0 0 187.239 0.821 10 0 ACAERN C[C@H](NC(=O)C1CC1)c1cn(C)nn1 720569788 674070741 /nfs/dbraw/zinc/07/07/41/674070741.db2.gz MHHALDLLFQBCIT-LURJTMIESA-N 0 0 194.238 0.402 10 0 ACAERN C/C=C\C(=O)N[C@H](C)c1cn(C)nn1 720605795 674070749 /nfs/dbraw/zinc/07/07/49/674070749.db2.gz GBEMNCQSNSGCKF-IQXGSHKSSA-N 0 0 194.238 0.568 10 0 ACAERN Cc1cc(Cn2cncn2)c(C)nn1 720606961 674070751 /nfs/dbraw/zinc/07/07/51/674070751.db2.gz OUJAXVUDMIVBPX-UHFFFAOYSA-N 0 0 189.222 0.733 10 0 ACAERN Cc1cc(Cn2ccnn2)c(C)nn1 720517781 674070756 /nfs/dbraw/zinc/07/07/56/674070756.db2.gz BZCAHNFERGMMBV-UHFFFAOYSA-N 0 0 189.222 0.733 10 0 ACAERN CNC(=O)N1CCO[C@H](C)CC1 720511520 674070757 /nfs/dbraw/zinc/07/07/57/674070757.db2.gz CSLKCPMDRXNFKD-SSDOTTSWSA-N 0 0 172.228 0.437 10 0 ACAERN C[C@@H](C(=O)N1CC(O)C1)[C@H]1CCCO1 720558044 674070760 /nfs/dbraw/zinc/07/07/60/674070760.db2.gz BAJVLTJOMYYSCJ-VXNVDRBHSA-N 0 0 199.250 0.005 10 0 ACAERN CCCC(=O)N[C@@H](C)c1cn(C)nn1 720570617 674070766 /nfs/dbraw/zinc/07/07/66/674070766.db2.gz STCVJPIAQKCUNC-ZETCQYMHSA-N 0 0 196.254 0.792 10 0 ACAERN CCNC(=O)N[C@H](C)c1cn(C)nn1 720540732 674070814 /nfs/dbraw/zinc/07/08/14/674070814.db2.gz NGRJRQARFGYGND-ZCFIWIBFSA-N 0 0 197.242 0.195 10 0 ACAERN C/C=C\C(=O)N[C@@H](C)c1cn(C)nn1 720605797 674070815 /nfs/dbraw/zinc/07/08/15/674070815.db2.gz GBEMNCQSNSGCKF-MJSGSUOKSA-N 0 0 194.238 0.568 10 0 ACAERN C[C@@H](C(=O)N(C)C)[C@H]1CCCO1 720616179 674070817 /nfs/dbraw/zinc/07/08/17/674070817.db2.gz VMZZEUFMIKLYGX-HTQZYQBOSA-N 0 0 171.240 0.890 10 0 ACAERN CNC(=S)N1CCO[C@H](C)CC1 720515761 674070821 /nfs/dbraw/zinc/07/08/21/674070821.db2.gz SKNXIEVQFNHAQT-SSDOTTSWSA-N 0 0 188.296 0.602 10 0 ACAERN C[C@@H](C(=O)N1CC(O)C1)[C@@H]1CCCO1 720558040 674070825 /nfs/dbraw/zinc/07/08/25/674070825.db2.gz BAJVLTJOMYYSCJ-APPZFPTMSA-N 0 0 199.250 0.005 10 0 ACAERN C/C=C/C(=O)N[C@H](C)c1cn(C)nn1 720605798 674070831 /nfs/dbraw/zinc/07/08/31/674070831.db2.gz GBEMNCQSNSGCKF-SMMXGFFBSA-N 0 0 194.238 0.568 10 0 ACAERN C[C@@H](C(=O)NC1COC1)[C@@H]1CCCO1 720616825 674070832 /nfs/dbraw/zinc/07/08/32/674070832.db2.gz ZBUUZWZVUBDNRC-APPZFPTMSA-N 0 0 199.250 0.317 10 0 ACAERN CCNC(=O)N1CCO[C@@H](C)CC1 720514314 674070840 /nfs/dbraw/zinc/07/08/40/674070840.db2.gz MRTPCICEFQWFIG-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN C[C@H](C(=O)NC1COC1)[C@@H]1CCCO1 720616826 674070847 /nfs/dbraw/zinc/07/08/47/674070847.db2.gz ZBUUZWZVUBDNRC-CBAPKCEASA-N 0 0 199.250 0.317 10 0 ACAERN CC(C)C(=O)N[C@H](C)c1cn(C)nn1 720571440 674070860 /nfs/dbraw/zinc/07/08/60/674070860.db2.gz WJFXBPJMQKPQCV-SSDOTTSWSA-N 0 0 196.254 0.648 10 0 ACAERN CONC(=O)[C@@H](C)[C@H]1CCCO1 720614327 674070865 /nfs/dbraw/zinc/07/08/65/674070865.db2.gz LKRCOLCGOWRZSH-NKWVEPMBSA-N 0 0 173.212 0.479 10 0 ACAERN C[C@H](C(=O)N1CCCO1)[C@H]1CCCO1 720616184 674070880 /nfs/dbraw/zinc/07/08/80/674070880.db2.gz VNCLUSNCNMYEKN-DTWKUNHWSA-N 0 0 199.250 0.965 10 0 ACAERN C[C@H](C(=O)N1CC(O)C1)[C@H]1CCCO1 720558043 674070892 /nfs/dbraw/zinc/07/08/92/674070892.db2.gz BAJVLTJOMYYSCJ-IONNQARKSA-N 0 0 199.250 0.005 10 0 ACAERN CCONC(=O)[C@H](C)[C@H]1CCCO1 720608777 674070902 /nfs/dbraw/zinc/07/09/02/674070902.db2.gz CZVBJJAHUUICFR-HTQZYQBOSA-N 0 0 187.239 0.869 10 0 ACAERN CCNC(=O)N[C@@H](C)c1cn(C)nn1 720540730 674070910 /nfs/dbraw/zinc/07/09/10/674070910.db2.gz NGRJRQARFGYGND-LURJTMIESA-N 0 0 197.242 0.195 10 0 ACAERN CCNC(=O)N1CCO[C@H](C)CC1 720514312 674070918 /nfs/dbraw/zinc/07/09/18/674070918.db2.gz MRTPCICEFQWFIG-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN CCC(=O)N[C@H](C)c1cn(C)nn1 720570103 674070920 /nfs/dbraw/zinc/07/09/20/674070920.db2.gz PVTFVEIAFJDJDA-ZCFIWIBFSA-N 0 0 182.227 0.402 10 0 ACAERN Cc1conc1CN(C)CCO 720518856 674070921 /nfs/dbraw/zinc/07/09/21/674070921.db2.gz KRTQCDHQRQGYPQ-UHFFFAOYSA-N 0 0 170.212 0.407 10 0 ACAERN C[C@H](C(=O)NC1COC1)[C@H]1CCCO1 720616827 674070924 /nfs/dbraw/zinc/07/09/24/674070924.db2.gz ZBUUZWZVUBDNRC-IONNQARKSA-N 0 0 199.250 0.317 10 0 ACAERN C[C@@H](C(=O)NC1COC1)[C@H]1CCCO1 720616829 674070929 /nfs/dbraw/zinc/07/09/29/674070929.db2.gz ZBUUZWZVUBDNRC-VXNVDRBHSA-N 0 0 199.250 0.317 10 0 ACAERN CNC(=O)N1CCO[C@@H](C)CC1 720511521 674070930 /nfs/dbraw/zinc/07/09/30/674070930.db2.gz CSLKCPMDRXNFKD-ZETCQYMHSA-N 0 0 172.228 0.437 10 0 ACAERN C[C@@H](C(=O)N1CCCO1)[C@H]1CCCO1 720616186 674070931 /nfs/dbraw/zinc/07/09/31/674070931.db2.gz VNCLUSNCNMYEKN-RKDXNWHRSA-N 0 0 199.250 0.965 10 0 ACAERN C/C=C/C(=O)N[C@@H](C)c1cn(C)nn1 720605796 674070934 /nfs/dbraw/zinc/07/09/34/674070934.db2.gz GBEMNCQSNSGCKF-KPJROHGDSA-N 0 0 194.238 0.568 10 0 ACAERN C[C@H](C(=O)N(C)C)[C@@H]1CCCO1 720616182 674070936 /nfs/dbraw/zinc/07/09/36/674070936.db2.gz VMZZEUFMIKLYGX-YUMQZZPRSA-N 0 0 171.240 0.890 10 0 ACAERN C[C@@H](C(=O)N1CCCO1)[C@@H]1CCCO1 720616183 674070940 /nfs/dbraw/zinc/07/09/40/674070940.db2.gz VNCLUSNCNMYEKN-BDAKNGLRSA-N 0 0 199.250 0.965 10 0 ACAERN C[C@H](C(=O)N1CC(O)C1)[C@@H]1CCCO1 720558042 674070942 /nfs/dbraw/zinc/07/09/42/674070942.db2.gz BAJVLTJOMYYSCJ-CBAPKCEASA-N 0 0 199.250 0.005 10 0 ACAERN CON(C)C(=O)[C@H](C)[C@@H]1CCCO1 720608764 674070945 /nfs/dbraw/zinc/07/09/45/674070945.db2.gz CQGGUKQMFBTTJL-SFYZADRCSA-N 0 0 187.239 0.821 10 0 ACAERN CNC(=S)N1CCO[C@@H](C)CC1 720515762 674070947 /nfs/dbraw/zinc/07/09/47/674070947.db2.gz SKNXIEVQFNHAQT-ZETCQYMHSA-N 0 0 188.296 0.602 10 0 ACAERN CON(C)C(=O)[C@@H](C)[C@@H]1CCCO1 720608765 674070950 /nfs/dbraw/zinc/07/09/50/674070950.db2.gz CQGGUKQMFBTTJL-YUMQZZPRSA-N 0 0 187.239 0.821 10 0 ACAERN CCC(=O)N[C@@H](C)c1cn(C)nn1 720570102 674070952 /nfs/dbraw/zinc/07/09/52/674070952.db2.gz PVTFVEIAFJDJDA-LURJTMIESA-N 0 0 182.227 0.402 10 0 ACAERN C[C@@H](C(=O)N(C)C)[C@@H]1CCCO1 720616181 674070954 /nfs/dbraw/zinc/07/09/54/674070954.db2.gz VMZZEUFMIKLYGX-SFYZADRCSA-N 0 0 171.240 0.890 10 0 ACAERN Cc1noc(-c2cnc(CN)s2)n1 720630770 674071346 /nfs/dbraw/zinc/07/13/46/674071346.db2.gz JWULZBIZVNBWPU-UHFFFAOYSA-N 0 0 196.235 0.960 10 0 ACAERN CC[C@H](C)NC(=O)C[C@H](C)O 168499510 1169290646 /nfs/dbraw/zinc/29/06/46/1169290646.db2.gz ULCSOHKXCMEPSW-BQBZGAKWSA-N 0 0 159.229 0.672 10 0 ACAERN CONC(=O)C1CC(C)C1 306199110 674071883 /nfs/dbraw/zinc/07/18/83/674071883.db2.gz ZIJPWSPOSPZIGG-UHFFFAOYSA-N 0 0 143.186 0.710 10 0 ACAERN CC1CN(C(=O)[C@@H]2C[C@@H]2F)C1 168558987 1169291170 /nfs/dbraw/zinc/29/11/70/1169291170.db2.gz KFQLQDRRIGPYRI-RQJHMYQMSA-N 0 0 157.188 0.823 10 0 ACAERN CC[C@@H](C)NC(=O)C[C@@H](C)O 168499220 1169291183 /nfs/dbraw/zinc/29/11/83/1169291183.db2.gz ULCSOHKXCMEPSW-RNFRBKRXSA-N 0 0 159.229 0.672 10 0 ACAERN CC[C@@H](C)NC(=O)C[C@H](C)O 168499419 1169291216 /nfs/dbraw/zinc/29/12/16/1169291216.db2.gz ULCSOHKXCMEPSW-RQJHMYQMSA-N 0 0 159.229 0.672 10 0 ACAERN CCC[C@H](OC)C(N)=O 168903773 1169291388 /nfs/dbraw/zinc/29/13/88/1169291388.db2.gz FPYPFDCKQLLTFT-YFKPBYRVSA-N 0 0 131.175 0.287 10 0 ACAERN C[C@@H]1CCN1C(=O)C1(O)CCCC1 306368303 674072307 /nfs/dbraw/zinc/07/23/07/674072307.db2.gz BPMCURNBCVVQJF-MRVPVSSYSA-N 0 0 183.251 0.912 10 0 ACAERN CC1CN(C(=O)[C@@H]2C[C@H]2F)C1 168558145 1169291596 /nfs/dbraw/zinc/29/15/96/1169291596.db2.gz KFQLQDRRIGPYRI-RNFRBKRXSA-N 0 0 157.188 0.823 10 0 ACAERN CC(=O)NCCc1ccc(F)cn1 168737633 1169291808 /nfs/dbraw/zinc/29/18/08/1169291808.db2.gz CXPMPWCROBBEQI-UHFFFAOYSA-N 0 0 182.198 0.899 10 0 ACAERN CC1CN(C(=O)[C@H]2C[C@@H]2F)C1 168559083 1169291886 /nfs/dbraw/zinc/29/18/86/1169291886.db2.gz KFQLQDRRIGPYRI-BQBZGAKWSA-N 0 0 157.188 0.823 10 0 ACAERN CCN1CN(CCF)CC1=O 306365273 674072676 /nfs/dbraw/zinc/07/26/76/674072676.db2.gz GRWVRIRFOOVYBC-UHFFFAOYSA-N 0 0 160.192 0.078 10 0 ACAERN C[C@@H](CF)NC(=O)N1CCOCC1 306380357 674072715 /nfs/dbraw/zinc/07/27/15/674072715.db2.gz JGNUWROJUBSRBL-ZETCQYMHSA-N 0 0 190.218 0.386 10 0 ACAERN C/C=C/C(=O)NCc1cnn(C)n1 306415663 674072806 /nfs/dbraw/zinc/07/28/06/674072806.db2.gz QISBQADMXMDPKD-ONEGZZNKSA-N 0 0 180.211 0.007 10 0 ACAERN O=C(Cn1ccnc1)N1CCCO1 306377969 674072927 /nfs/dbraw/zinc/07/29/27/674072927.db2.gz NAPLQKZIVPKVCN-UHFFFAOYSA-N 0 0 181.195 0.047 10 0 ACAERN O=C(c1nccs1)N1CCCO1 306350017 674072934 /nfs/dbraw/zinc/07/29/34/674072934.db2.gz VKBRREJMOSYSTQ-UHFFFAOYSA-N 0 0 184.220 0.921 10 0 ACAERN C[C@@H](C1CC1)N1CCS(=O)CC1 306379747 674073061 /nfs/dbraw/zinc/07/30/61/674073061.db2.gz NYVXVVQAGYOTFN-QMMMGPOBSA-N 0 0 187.308 0.849 10 0 ACAERN CCc1cnc(N2CCOCC2)nc1 169149563 1169292433 /nfs/dbraw/zinc/29/24/33/1169292433.db2.gz KFEVNWHPEICZRM-UHFFFAOYSA-N 0 0 193.250 0.876 10 0 ACAERN C/C=C/C=C\C(=O)NC 169469830 1169292458 /nfs/dbraw/zinc/29/24/58/1169292458.db2.gz PFCAKNKRSXYTRZ-ICWBMWKASA-N 0 0 125.171 0.865 10 0 ACAERN CC(C)C(=O)O[C@H]1CC(=O)N(C)C1 306379978 674073189 /nfs/dbraw/zinc/07/31/89/674073189.db2.gz OCHXAYGPXBIBLQ-ZETCQYMHSA-N 0 0 185.223 0.416 10 0 ACAERN C[C@H](C1CC1)N1CCS(=O)CC1 306379746 674073232 /nfs/dbraw/zinc/07/32/32/674073232.db2.gz NYVXVVQAGYOTFN-MRVPVSSYSA-N 0 0 187.308 0.849 10 0 ACAERN C[C@H]1CCN1C(=O)C1(O)CCCC1 306368357 674073244 /nfs/dbraw/zinc/07/32/44/674073244.db2.gz BPMCURNBCVVQJF-QMMMGPOBSA-N 0 0 183.251 0.912 10 0 ACAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)C#N 306505702 674073513 /nfs/dbraw/zinc/07/35/13/674073513.db2.gz UHFCLQVITSCFDW-YUMQZZPRSA-N 0 0 182.223 0.741 10 0 ACAERN CC(=O)OC[C@@]1(C)CCOC1 306437397 674073696 /nfs/dbraw/zinc/07/36/96/674073696.db2.gz FOGHHBZHINVION-QMMMGPOBSA-N 0 0 158.197 0.976 10 0 ACAERN CO[N-]C(=O)[C@]1(C)CCCOC1 306437409 674073703 /nfs/dbraw/zinc/07/37/03/674073703.db2.gz FCOZRJUYKPKUPV-MRVPVSSYSA-N 0 0 173.212 0.481 10 0 ACAERN CC(=O)OC[C@]1(C)CCOC1 306437395 674073756 /nfs/dbraw/zinc/07/37/56/674073756.db2.gz FOGHHBZHINVION-MRVPVSSYSA-N 0 0 158.197 0.976 10 0 ACAERN CC(=O)NOC[C@@H]1CCCO1 306506204 674073825 /nfs/dbraw/zinc/07/38/25/674073825.db2.gz GMERLDDBCRBDMD-ZETCQYMHSA-N 0 0 159.185 0.233 10 0 ACAERN CO[N-]C(=O)[C@@]1(C)CCCOC1 306437411 674073877 /nfs/dbraw/zinc/07/38/77/674073877.db2.gz FCOZRJUYKPKUPV-QMMMGPOBSA-N 0 0 173.212 0.481 10 0 ACAERN CS(=O)(=O)CC1(O)CCCCC1 306505508 674073991 /nfs/dbraw/zinc/07/39/91/674073991.db2.gz SZZBPZXFLXNJJH-UHFFFAOYSA-N 0 0 192.280 0.726 10 0 ACAERN CN(C)C(=O)C1=COCCC1 306437375 674073999 /nfs/dbraw/zinc/07/39/99/674073999.db2.gz FLQLUZMIHDRWCW-UHFFFAOYSA-N 0 0 155.197 0.769 10 0 ACAERN CCONC(=O)C1=CCOCC1 306438397 674074156 /nfs/dbraw/zinc/07/41/56/674074156.db2.gz IEYIJGDUHAMUJR-UHFFFAOYSA-N 0 0 171.196 0.401 10 0 ACAERN CC1CC(C(=O)NC[C@H]2C[C@H](O)C2)C1 720937816 674075058 /nfs/dbraw/zinc/07/50/58/674075058.db2.gz SCKYMOWXEZSCOE-ILCXDJLASA-N 0 0 197.278 0.920 10 0 ACAERN COC(=O)N1CCOCC2(CC2)C1 306506227 674074117 /nfs/dbraw/zinc/07/41/17/674074117.db2.gz GOGZTAFTNIZGQZ-UHFFFAOYSA-N 0 0 185.223 0.865 10 0 ACAERN O=C1CCN2C[C@H]1CCC2=O 169542484 1169293731 /nfs/dbraw/zinc/29/37/31/1169293731.db2.gz LLGMRURJQXWNMR-ZCFIWIBFSA-N 0 0 153.181 0.198 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NC[C@H]1C[C@H](O)C1 720913288 674075064 /nfs/dbraw/zinc/07/50/64/674075064.db2.gz BYELQJFUNQWVNU-ZYUZMQFOSA-N 0 0 197.278 0.920 10 0 ACAERN COCC(=O)NC1(C)CC(F)(F)C1 720912235 674074549 /nfs/dbraw/zinc/07/45/49/674074549.db2.gz MIBHAZCKLSNKCC-UHFFFAOYSA-N 0 0 193.193 0.937 10 0 ACAERN CC1(C)C[C@H]1C(=O)NC[C@H]1C[C@@H](O)C1 720968203 674075989 /nfs/dbraw/zinc/07/59/89/674075989.db2.gz BKFWBUFPHXBQBJ-YIZRAAEISA-N 0 0 197.278 0.920 10 0 ACAERN CCCOCc1nc(C2(N)CC2)no1 721044205 674075996 /nfs/dbraw/zinc/07/59/96/674075996.db2.gz JPOXRCLQNKMLJA-UHFFFAOYSA-N 0 0 197.238 0.944 10 0 ACAERN CC1(NS(C)(=O)=O)CC(F)(F)C1 720971743 674075998 /nfs/dbraw/zinc/07/59/98/674075998.db2.gz WKQUFHFHZTZXCR-UHFFFAOYSA-N 0 0 199.222 0.723 10 0 ACAERN CSCC(=O)NC[C@H]1C[C@H](O)C1 720982152 674075520 /nfs/dbraw/zinc/07/55/20/674075520.db2.gz 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721044209 674075724 /nfs/dbraw/zinc/07/57/24/674075724.db2.gz NDAAILPHQZBWMY-UHFFFAOYSA-N 0 0 197.238 0.942 10 0 ACAERN OC1CCC(C2OCCO2)CC1 196362280 1169295288 /nfs/dbraw/zinc/29/52/88/1169295288.db2.gz ZKIGCBWVERTPFP-UHFFFAOYSA-N 0 0 172.224 0.910 10 0 ACAERN COCc1cc(N(C)C)nc(C)n1 196399358 1169295327 /nfs/dbraw/zinc/29/53/27/1169295327.db2.gz VPIWHXOTFURTFQ-UHFFFAOYSA-N 0 0 181.239 0.997 10 0 ACAERN CCOC(=O)[C@@H](C)C(=O)N(C)C 196411735 1169295340 /nfs/dbraw/zinc/29/53/40/1169295340.db2.gz DLHHYJHKRRXMCD-LURJTMIESA-N 0 0 173.212 0.274 10 0 ACAERN O[C@H]1C[C@@H](CNc2nccnc2F)C1 720978207 674076072 /nfs/dbraw/zinc/07/60/72/674076072.db2.gz RNKNGSDWSAFIKD-KNVOCYPGSA-N 0 0 197.213 0.799 10 0 ACAERN CSCCc1nc(C2(N)CC2)no1 721041357 674075894 /nfs/dbraw/zinc/07/58/94/674075894.db2.gz ODTKRKBPGZBGAP-UHFFFAOYSA-N 0 0 199.279 0.923 10 0 ACAERN O[C@H]1C[C@H](CNc2nccnc2F)C1 720965756 674075949 /nfs/dbraw/zinc/07/59/49/674075949.db2.gz RNKNGSDWSAFIKD-LJGSYFOKSA-N 0 0 197.213 0.799 10 0 ACAERN 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674080579 /nfs/dbraw/zinc/08/05/79/674080579.db2.gz IVSIENWCVDXZLV-XTULLQBASA-N 0 0 183.251 0.936 10 0 ACAERN Cn1nc(C(=O)NCC2CC2)cc1N 725184292 674080592 /nfs/dbraw/zinc/08/05/92/674080592.db2.gz FZCSJCOUZNWPTD-UHFFFAOYSA-N 0 0 194.238 0.142 10 0 ACAERN CN1CC(NC(=O)C(C)(C)C)C1 200172090 1169300135 /nfs/dbraw/zinc/30/01/35/1169300135.db2.gz JRLFUNDRBLZXEO-UHFFFAOYSA-N 0 0 170.256 0.463 10 0 ACAERN CN1CCC[C@H](C(=O)N2CCC2)C1=O 900006475 674080622 /nfs/dbraw/zinc/08/06/22/674080622.db2.gz BGGVXZJUACKQQO-QMMMGPOBSA-N 0 0 196.250 0.087 10 0 ACAERN CN1CCC[C@@H](C(=O)N2CCC2)C1=O 900006474 674080672 /nfs/dbraw/zinc/08/06/72/674080672.db2.gz BGGVXZJUACKQQO-MRVPVSSYSA-N 0 0 196.250 0.087 10 0 ACAERN CCC(=O)NC[C@H]1C[C@@H]2COC[C@@H]2O1 724615557 674080673 /nfs/dbraw/zinc/08/06/73/674080673.db2.gz XKMRWISUQGRBGI-HLTSFMKQSA-N 0 0 199.250 0.317 10 0 ACAERN COC(=O)CCCNC(=O)CCF 900012808 674080683 /nfs/dbraw/zinc/08/06/83/674080683.db2.gz LXOAWFYZLNAZTB-UHFFFAOYSA-N 0 0 191.202 0.415 10 0 ACAERN CCC/C=C\[C@H](O)C(=O)N1CCC1 900007121 674080688 /nfs/dbraw/zinc/08/06/88/674080688.db2.gz IVSIENWCVDXZLV-RNEXMXFGSA-N 0 0 183.251 0.936 10 0 ACAERN CCC[C@@H]1CN(c2nnn[n-]2)CCO1 709028191 1430112412 /nfs/dbraw/zinc/11/24/12/1430112412.db2.gz NZEPPFNROCXNQK-SSDOTTSWSA-N 0 0 197.242 0.205 10 0 ACAERN C/C=C\[C@@H](O)C(=O)N1CCC1 900007913 674080743 /nfs/dbraw/zinc/08/07/43/674080743.db2.gz VLXFZEGEDNEFHP-DQZUBPPWSA-N 0 0 155.197 0.156 10 0 ACAERN COC/C(C)=C\CN1CCOCC1 725344401 674080760 /nfs/dbraw/zinc/08/07/60/674080760.db2.gz RLKJNHHJXCLCNH-KMKOMSMNSA-N 0 0 185.267 0.911 10 0 ACAERN CCC(=O)NC[C@@H]1C[C@@H]2COC[C@@H]2O1 724615559 674080781 /nfs/dbraw/zinc/08/07/81/674080781.db2.gz XKMRWISUQGRBGI-VGMNWLOBSA-N 0 0 199.250 0.317 10 0 ACAERN NS(=O)(=O)NCCC1CC=CC1 724429329 674080790 /nfs/dbraw/zinc/08/07/90/674080790.db2.gz NJOGDNGOGUFSAH-UHFFFAOYSA-N 0 0 190.268 0.136 10 0 ACAERN C/C=C/[C@H](O)C(=O)N1CCC1 900007926 674080798 /nfs/dbraw/zinc/08/07/98/674080798.db2.gz 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/nfs/dbraw/zinc/08/10/73/674081073.db2.gz FVLAKCBKYZNGBK-CCNFQMFXSA-N 0 0 183.251 0.816 10 0 ACAERN COC[C@@H](O)CNC(=O)C1=CCCC1 802221511 674081574 /nfs/dbraw/zinc/08/15/74/674081574.db2.gz QDSIYGJFIUTGCJ-VIFPVBQESA-N 0 0 199.250 0.220 10 0 ACAERN CC(C)C(=O)OC[C@@]1(C)CNC(=O)C1 802198909 674081582 /nfs/dbraw/zinc/08/15/82/674081582.db2.gz FJQBQRSMXUTIPN-SNVBAGLBSA-N 0 0 199.250 0.712 10 0 ACAERN COC[C@H](O)CNC(=O)/C=C\C1CC1 802214673 674081645 /nfs/dbraw/zinc/08/16/45/674081645.db2.gz RJAUIBUWLMGFMI-XRVBUDJMSA-N 0 0 199.250 0.076 10 0 ACAERN CC(C)C(=O)OC[C@]1(C)CNC(=O)C1 802198908 674081657 /nfs/dbraw/zinc/08/16/57/674081657.db2.gz FJQBQRSMXUTIPN-JTQLQIEISA-N 0 0 199.250 0.712 10 0 ACAERN CCOC1CN(C)C1 201116486 1169301834 /nfs/dbraw/zinc/30/18/34/1169301834.db2.gz DAIRTVBRYXMDJC-UHFFFAOYSA-N 0 0 115.176 0.337 10 0 ACAERN CC[C@@H](C)NC(=S)NCCO 201178906 1169302945 /nfs/dbraw/zinc/30/29/45/1169302945.db2.gz QYZWPGGBEQVIAS-ZCFIWIBFSA-N 0 0 176.285 0.241 10 0 ACAERN CCOC1CN(CC)C1 200803611 1169303048 /nfs/dbraw/zinc/30/30/48/1169303048.db2.gz KDKNOUFJUWBEDP-UHFFFAOYSA-N 0 0 129.203 0.727 10 0 ACAERN Nc1cccnc1NCC1OCCO1 201236315 1169304030 /nfs/dbraw/zinc/30/40/30/1169304030.db2.gz PEJWLQDFAQRWGA-UHFFFAOYSA-N 0 0 195.222 0.449 10 0 ACAERN CCCOCCNC(=O)COCC 201867510 1169305127 /nfs/dbraw/zinc/30/51/27/1169305127.db2.gz NGIHWFDTSUYARG-UHFFFAOYSA-N 0 0 189.255 0.566 10 0 ACAERN Cc1ccnc2c1nnn2C 201820455 1169305859 /nfs/dbraw/zinc/30/58/59/1169305859.db2.gz OWHKJFLYRXZBNV-UHFFFAOYSA-N 0 0 148.169 0.672 10 0 ACAERN Cc1ncc(C(=O)N(C)C)cn1 202114405 1169306627 /nfs/dbraw/zinc/30/66/27/1169306627.db2.gz KWUVNRWFGFPGHR-UHFFFAOYSA-N 0 0 165.196 0.487 10 0 ACAERN Cn1cnc2ccc(N)nc21 202025056 1169307794 /nfs/dbraw/zinc/30/77/94/1169307794.db2.gz QABBQDSRBPIXEZ-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN COC(=O)Cc1cccnc1OC 202330613 1169309337 /nfs/dbraw/zinc/30/93/37/1169309337.db2.gz MGFBAWPMFDMHGO-UHFFFAOYSA-N 0 0 181.191 0.806 10 0 ACAERN COC(=O)NCc1ccc(=O)[nH]c1 203871228 1169310392 /nfs/dbraw/zinc/31/03/92/1169310392.db2.gz MGBWTDGRLGRMPU-UHFFFAOYSA-N 0 0 182.179 0.231 10 0 ACAERN COC(=O)Cc1cnc(C)nc1 204264375 1169310480 /nfs/dbraw/zinc/31/04/80/1169310480.db2.gz VNZMDNVXRPRGHT-UHFFFAOYSA-N 0 0 166.180 0.501 10 0 ACAERN Cc1ccnc(N2CC(O)C2)c1F 204173087 1169310622 /nfs/dbraw/zinc/31/06/22/1169310622.db2.gz RRDCUXAGYRINIA-UHFFFAOYSA-N 0 0 182.198 0.710 10 0 ACAERN Nc1ccc2onc(N)c2c1 204276186 1169311709 /nfs/dbraw/zinc/31/17/09/1169311709.db2.gz ZEJNQVLLZAEQBE-UHFFFAOYSA-N 0 0 149.153 0.992 10 0 ACAERN NC(=O)Nc1ccc2c(c1)NC(=O)C2 204034524 1169312158 /nfs/dbraw/zinc/31/21/58/1169312158.db2.gz AWNNUMNHABSMFK-UHFFFAOYSA-N 0 0 191.190 0.672 10 0 ACAERN CCOC(=O)Cc1ccc(CO)nc1 204004437 1169312405 /nfs/dbraw/zinc/31/24/05/1169312405.db2.gz NZPRXGUPRQWUJD-UHFFFAOYSA-N 0 0 195.218 0.680 10 0 ACAERN NS(=O)(=O)N1CCCCC12CC2 203915447 1169313334 /nfs/dbraw/zinc/31/33/34/1169313334.db2.gz NBLSVDPQQDDTRO-UHFFFAOYSA-N 0 0 190.268 0.208 10 0 ACAERN CCCN1CC(S(C)(=O)=O)C1 203826796 1169313346 /nfs/dbraw/zinc/31/33/46/1169313346.db2.gz LQGYNRVMVWKIFS-UHFFFAOYSA-N 0 0 177.269 0.125 10 0 ACAERN NC(=O)CCNc1ccc(O)cc1 204370267 1169314693 /nfs/dbraw/zinc/31/46/93/1169314693.db2.gz PMCNDNLFGIHGAF-UHFFFAOYSA-N 0 0 180.207 0.680 10 0 ACAERN COC(=O)Nc1cc(C)n(C)n1 204629462 1169314878 /nfs/dbraw/zinc/31/48/78/1169314878.db2.gz SYTGKQNFRDJGEX-UHFFFAOYSA-N 0 0 169.184 0.907 10 0 ACAERN CCCCOC(=O)N1CC(CO)C1 204643822 1169315099 /nfs/dbraw/zinc/31/50/99/1169315099.db2.gz CBDOAGBUPBIUNL-UHFFFAOYSA-N 0 0 187.239 0.847 10 0 ACAERN CO[C@@H](C)CN(C)[C@H](C)c1nn[n-]n1 687716042 1430126931 /nfs/dbraw/zinc/12/69/31/1430126931.db2.gz SKKAHOJJDBZBNP-NKWVEPMBSA-N 0 0 199.258 0.227 10 0 ACAERN CCc1cnc(N2CC(O)C2)nc1 204322683 1169315475 /nfs/dbraw/zinc/31/54/75/1169315475.db2.gz IZOQDOWUJGLUAA-UHFFFAOYSA-N 0 0 179.223 0.220 10 0 ACAERN CCOC(=O)Cc1ncncc1F 204854397 1169315787 /nfs/dbraw/zinc/31/57/87/1169315787.db2.gz PHRBITXLBSXZKC-UHFFFAOYSA-N 0 0 184.170 0.721 10 0 ACAERN Nc1ncc(-c2cn[nH]c2)cn1 204396938 1169316059 /nfs/dbraw/zinc/31/60/59/1169316059.db2.gz DTHLRDGDWJISFY-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN CCc1ccn(C)c(=O)c1 204564515 1169317036 /nfs/dbraw/zinc/31/70/36/1169317036.db2.gz SUXVWGINTAONRN-UHFFFAOYSA-N 0 0 137.182 0.948 10 0 ACAERN CC(C)OC1CN(CCO)C1 205765424 1169317736 /nfs/dbraw/zinc/31/77/36/1169317736.db2.gz PLQOJZVNALVUQS-UHFFFAOYSA-N 0 0 159.229 0.088 10 0 ACAERN CCS(=O)(=O)N1CCC1 205383889 1169318077 /nfs/dbraw/zinc/31/80/77/1169318077.db2.gz SFMNHCLLSKRLRN-UHFFFAOYSA-N 0 0 149.215 0.042 10 0 ACAERN Cc1cnn(C2COC2)c1 205320534 1169318941 /nfs/dbraw/zinc/31/89/41/1169318941.db2.gz NOYVYANICCCMRE-UHFFFAOYSA-N 0 0 138.170 0.763 10 0 ACAERN CC[C@H](C)[N@H+](C)CCNc1nnn[n-]1 693756683 1430130325 /nfs/dbraw/zinc/13/03/25/1430130325.db2.gz ONUQCKORNIXGPW-ZETCQYMHSA-N 0 0 198.274 0.342 10 0 ACAERN COCCOC1CN(C(C)C)C1 205762584 1169319552 /nfs/dbraw/zinc/31/95/52/1169319552.db2.gz LXYDIDFRZWYUCD-UHFFFAOYSA-N 0 0 173.256 0.742 10 0 ACAERN CC(=O)[C@@H]1CCCN1C(=O)C[C@@H](C)O 210553296 1169321845 /nfs/dbraw/zinc/32/18/45/1169321845.db2.gz YZCNGIMQPRDEPC-APPZFPTMSA-N 0 0 199.250 0.337 10 0 ACAERN COC(=O)NCC(=O)c1cccnc1 207187393 1169322036 /nfs/dbraw/zinc/32/20/36/1169322036.db2.gz RWCPELGGKVXTEP-UHFFFAOYSA-N 0 0 194.190 0.620 10 0 ACAERN C=Cc1ccc(C(N)=O)cn1 209831518 1169322748 /nfs/dbraw/zinc/32/27/48/1169322748.db2.gz AVJLEVRTEWUJQH-UHFFFAOYSA-N 0 0 148.165 0.824 10 0 ACAERN COC(=O)N(C)[C@H]1CC[N@H+](C)C1 208238639 1169322759 /nfs/dbraw/zinc/32/27/59/1169322759.db2.gz JKRWBPPOSONCFF-ZETCQYMHSA-N 0 0 172.228 0.389 10 0 ACAERN C=Cc1ccc(C(N)=O)nc1 209831367 1169323060 /nfs/dbraw/zinc/32/30/60/1169323060.db2.gz ZKNYRAGHULYABK-UHFFFAOYSA-N 0 0 148.165 0.824 10 0 ACAERN CN(C)C(=O)[C@@H](N)c1ccsc1 210336067 1169323796 /nfs/dbraw/zinc/32/37/96/1169323796.db2.gz NDCXSEQXLXRNDW-ZETCQYMHSA-N 0 0 184.264 0.836 10 0 ACAERN CC(=O)[C@@H]1CCCN1C(=O)C[C@H](C)O 210553265 1169324327 /nfs/dbraw/zinc/32/43/27/1169324327.db2.gz 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ZSKDRYZEBGJWAK-HYXAFXHYSA-N 0 0 129.159 0.630 10 0 ACAERN Nc1cncc(Nc2cn[nH]c2)n1 211397051 1169327028 /nfs/dbraw/zinc/32/70/28/1169327028.db2.gz TVCQRDBQOPPGRX-UHFFFAOYSA-N 0 0 176.183 0.526 10 0 ACAERN Nc1cncc(Nc2ccncn2)n1 211384866 1169327105 /nfs/dbraw/zinc/32/71/05/1169327105.db2.gz MWZHUMDZFDJIMZ-UHFFFAOYSA-N 0 0 188.194 0.592 10 0 ACAERN CCN(C)c1ncc2c(n1)C[NH2+]C2 211370274 1169327191 /nfs/dbraw/zinc/32/71/91/1169327191.db2.gz GBZJYQSSLJTOFC-UHFFFAOYSA-N 0 0 178.239 0.536 10 0 ACAERN CCN(C)c1ncc2c(n1)CC[NH2+]C2 211370374 1169327909 /nfs/dbraw/zinc/32/79/09/1169327909.db2.gz SRKWVENVNPHWAP-UHFFFAOYSA-N 0 0 192.266 0.578 10 0 ACAERN Cc1n[nH]cc1Nc1cncc(N)n1 211399271 1169327942 /nfs/dbraw/zinc/32/79/42/1169327942.db2.gz YQTBTVOPKMIHKL-UHFFFAOYSA-N 0 0 190.210 0.834 10 0 ACAERN C/C=C\C(=O)N1CCC1 211402039 1169327950 /nfs/dbraw/zinc/32/79/50/1169327950.db2.gz JUZQRAWZIKSTIX-RQOWECAXSA-N 0 0 125.171 0.795 10 0 ACAERN Cc1cnccc1/C=C/C(N)=O 211677286 1169327970 /nfs/dbraw/zinc/32/79/70/1169327970.db2.gz XQFIKIBGBOTVCZ-NSCUHMNNSA-N 0 0 162.192 0.889 10 0 ACAERN C/C=C\C(=O)N1CC[C@@H](C(=O)OC)C1 211186359 1169328311 /nfs/dbraw/zinc/32/83/11/1169328311.db2.gz ONJCEEFVZICWKA-TUUFMJSCSA-N 0 0 197.234 0.584 10 0 ACAERN O=C1CCCN(Cc2cnoc2)C1 211547634 1169328561 /nfs/dbraw/zinc/32/85/61/1169328561.db2.gz ZKOJFTPOFLZQSJ-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN C/C=C\C(=O)NCC(OC)OC 211358015 1169328617 /nfs/dbraw/zinc/32/86/17/1169328617.db2.gz VYKSOZQUNXPGNJ-PLNGDYQASA-N 0 0 173.212 0.298 10 0 ACAERN C/C=C\C(=O)N1CC[C@H](C(=O)OC)C1 211186309 1169328839 /nfs/dbraw/zinc/32/88/39/1169328839.db2.gz ONJCEEFVZICWKA-VEMNSZJBSA-N 0 0 197.234 0.584 10 0 ACAERN C(CCC1CC1)C[NH2+]Cc1nnn[n-]1 720135502 1430140328 /nfs/dbraw/zinc/14/03/28/1430140328.db2.gz HQZBAOBFEFVKEI-UHFFFAOYSA-N 0 0 195.270 0.870 10 0 ACAERN CC(C)[N@@H+]1CC[C@@H](OCC(=O)[O-])C1 212083084 1169330039 /nfs/dbraw/zinc/33/00/39/1169330039.db2.gz BYTASINXADXURX-MRVPVSSYSA-N 0 0 187.239 0.570 10 0 ACAERN C=CS(=O)(=O)N1CCC1 212817014 1169330211 /nfs/dbraw/zinc/33/02/11/1169330211.db2.gz DCAKODVBIAZONY-UHFFFAOYSA-N 0 0 147.199 0.165 10 0 ACAERN CC(C)N1CC(OCCO)C1 211968025 1169330278 /nfs/dbraw/zinc/33/02/78/1169330278.db2.gz BVFIOUWZCNVALS-UHFFFAOYSA-N 0 0 159.229 0.088 10 0 ACAERN CC(=O)N1CC[C@@H](OCCCO)C1 212083766 1169330415 /nfs/dbraw/zinc/33/04/15/1169330415.db2.gz GMKNINLPBVODPG-SECBINFHSA-N 0 0 187.239 0.006 10 0 ACAERN COC(=O)N1C[C@@H](C)C[C@H]1CO 211962557 1169330874 /nfs/dbraw/zinc/33/08/74/1169330874.db2.gz JXQOZGOBJDTTTE-BQBZGAKWSA-N 0 0 173.212 0.456 10 0 ACAERN C/C=C(\C)CC(N)=O 211843773 1169331042 /nfs/dbraw/zinc/33/10/42/1169331042.db2.gz FDCJCIRHYZNLDV-HWKANZROSA-N 0 0 113.160 0.828 10 0 ACAERN Nc1nccnc1C(F)F 211805110 1169331123 /nfs/dbraw/zinc/33/11/23/1169331123.db2.gz HUNGSKLBCSKXKH-UHFFFAOYSA-N 0 0 145.112 0.996 10 0 ACAERN COC(=O)COC1CN(C(C)C)C1 212083443 1169331457 /nfs/dbraw/zinc/33/14/57/1169331457.db2.gz IRGMNRAUYAQMOY-UHFFFAOYSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)CC1=CCOCC1 211939003 1169331956 /nfs/dbraw/zinc/33/19/56/1169331956.db2.gz GIJVQJXAJWEXQX-UHFFFAOYSA-N 0 0 156.181 0.896 10 0 ACAERN C/C(Cl)=C/C(N)=O 211957096 1169332457 /nfs/dbraw/zinc/33/24/57/1169332457.db2.gz SHRHYVZGVLDWBG-IHWYPQMZSA-N 0 0 119.551 0.614 10 0 ACAERN CC(C)[N@@H+]1CC[C@H](OCC(=O)[O-])C1 212083012 1169332471 /nfs/dbraw/zinc/33/24/71/1169332471.db2.gz BYTASINXADXURX-QMMMGPOBSA-N 0 0 187.239 0.570 10 0 ACAERN OCc1ccc(OC2COC2)cc1 212852197 1169334578 /nfs/dbraw/zinc/33/45/78/1169334578.db2.gz AZHPOLXFEFDJSD-UHFFFAOYSA-N 0 0 180.203 0.957 10 0 ACAERN COC(=O)CNc1nccnc1C 214456468 1169334849 /nfs/dbraw/zinc/33/48/49/1169334849.db2.gz SVHHUOJDIIUINY-UHFFFAOYSA-N 0 0 181.195 0.370 10 0 ACAERN CNC(=O)[C@H](C)Nc1nccnc1C 214420455 1169334860 /nfs/dbraw/zinc/33/48/60/1169334860.db2.gz VWRVTULQWSDFKM-ZETCQYMHSA-N 0 0 194.238 0.331 10 0 ACAERN Cc1nccnc1NCCC(N)=O 214400844 1169335152 /nfs/dbraw/zinc/33/51/52/1169335152.db2.gz VJOSNLLWWIIABF-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN Nc1noc2cc(OCCO)ccc12 217439363 1169335432 /nfs/dbraw/zinc/33/54/32/1169335432.db2.gz SYSDTUXAHIKTRD-UHFFFAOYSA-N 0 0 194.190 0.781 10 0 ACAERN CN1CC[C@@H](Nc2ccccn2)C1=O 217497793 1169335658 /nfs/dbraw/zinc/33/56/58/1169335658.db2.gz VENBONKPLWYNTH-MRVPVSSYSA-N 0 0 191.234 0.724 10 0 ACAERN CCOC(=O)COC[C@@H](C)OC 217538167 1169335768 /nfs/dbraw/zinc/33/57/68/1169335768.db2.gz WGAKQWCVEZEAKC-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN C/C=C\C(=O)N1CC(O)(CC)C1 217459061 1169335935 /nfs/dbraw/zinc/33/59/35/1169335935.db2.gz FMDROLAFBVFQGT-HYXAFXHYSA-N 0 0 169.224 0.546 10 0 ACAERN CN1CC[C@H](Nc2ccccn2)C1=O 217497876 1169335946 /nfs/dbraw/zinc/33/59/46/1169335946.db2.gz VENBONKPLWYNTH-QMMMGPOBSA-N 0 0 191.234 0.724 10 0 ACAERN C(C[C@H]1CCSC1)Nc1nnn[n-]1 707740954 1430146190 /nfs/dbraw/zinc/14/61/90/1430146190.db2.gz UHUYGDARZVDZME-LURJTMIESA-N 0 0 199.283 0.755 10 0 ACAERN CC/C=C(\C)C(=O)N1CC(CO)C1 217378994 1169337140 /nfs/dbraw/zinc/33/71/40/1169337140.db2.gz HZEYKQHDPNZRAT-XBXARRHUSA-N 0 0 183.251 0.793 10 0 ACAERN CONC(=O)C1(C)CC1 216469519 1169337335 /nfs/dbraw/zinc/33/73/35/1169337335.db2.gz ZTCASKDKTNXSLN-UHFFFAOYSA-N 0 0 129.159 0.464 10 0 ACAERN C/C=C\C(=O)N1CC=CC1 217860317 1169337944 /nfs/dbraw/zinc/33/79/44/1169337944.db2.gz VBOMIPXNYPKDOI-DJWKRKHSSA-N 0 0 137.182 0.961 10 0 ACAERN CCC[C@H](O)CNC#N 217899698 1169338184 /nfs/dbraw/zinc/33/81/84/1169338184.db2.gz MNVZICQPFYSRGX-LURJTMIESA-N 0 0 128.175 0.218 10 0 ACAERN CCNC(=O)[C@H]1C[C@H]1F 217981500 1169338236 /nfs/dbraw/zinc/33/82/36/1169338236.db2.gz CTWJDJQAKPVJPA-CRCLSJGQSA-N 0 0 131.150 0.481 10 0 ACAERN CCC[C@@H](O)CNC#N 217899607 1169338702 /nfs/dbraw/zinc/33/87/02/1169338702.db2.gz MNVZICQPFYSRGX-ZCFIWIBFSA-N 0 0 128.175 0.218 10 0 ACAERN COC(=O)N[C@H]1CCC[C@H]1CO 218047438 1169339261 /nfs/dbraw/zinc/33/92/61/1169339261.db2.gz JESSSURQWMOAFM-BQBZGAKWSA-N 0 0 173.212 0.503 10 0 ACAERN CCNC(=O)[C@@H]1C[C@H]1F 217981408 1169339364 /nfs/dbraw/zinc/33/93/64/1169339364.db2.gz CTWJDJQAKPVJPA-RFZPGFLSSA-N 0 0 131.150 0.481 10 0 ACAERN COC(=O)NCc1ccnnc1 218835413 1169342329 /nfs/dbraw/zinc/34/23/29/1169342329.db2.gz QXOXKGYHJWODTL-UHFFFAOYSA-N 0 0 167.168 0.333 10 0 ACAERN CC[C@@](C)([NH+]=c1nn[n-]n1C)C1CC1 691507524 1430151857 /nfs/dbraw/zinc/15/18/57/1430151857.db2.gz XBCQGKACHNAENB-SECBINFHSA-N 0 0 195.270 0.623 10 0 ACAERN NC(=O)c1ccn(C2CCOCC2)n1 218548067 1169342851 /nfs/dbraw/zinc/34/28/51/1169342851.db2.gz DTTHNKLYPWVVBB-UHFFFAOYSA-N 0 0 195.222 0.334 10 0 ACAERN CNC(=O)c1ccc(C=O)s1 218496155 1169343064 /nfs/dbraw/zinc/34/30/64/1169343064.db2.gz DWDMBDZNVHKRNW-UHFFFAOYSA-N 0 0 169.205 0.920 10 0 ACAERN Cn1cnc(CNCc2ccoc2)n1 218960440 1169343846 /nfs/dbraw/zinc/34/38/46/1169343846.db2.gz VRJSSIDFAAJIQY-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN CCSC[C@H](C)NCC(=O)OC 219492811 1169345222 /nfs/dbraw/zinc/34/52/22/1169345222.db2.gz NXYCDRIIEYFTMM-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN C=CC(=O)N(C)[C@@H](C)C(=O)OC 219842596 1169345613 /nfs/dbraw/zinc/34/56/13/1169345613.db2.gz ACWBKQFKUGMSAB-LURJTMIESA-N 0 0 171.196 0.192 10 0 ACAERN CN(C)C(=O)c1cn(C)nc1Cl 219866467 1169346029 /nfs/dbraw/zinc/34/60/29/1169346029.db2.gz WJBOXHXASCFESB-UHFFFAOYSA-N 0 0 187.630 0.775 10 0 ACAERN CCCN(CCOC)C(=S)NC 219889827 1169346059 /nfs/dbraw/zinc/34/60/59/1169346059.db2.gz JACWWYWCVKPDOF-UHFFFAOYSA-N 0 0 190.312 0.849 10 0 ACAERN CC#CCO[C@@H](C)C(=O)OCC 219870671 1169346125 /nfs/dbraw/zinc/34/61/25/1169346125.db2.gz ONWJLILWGKBNBZ-QMMMGPOBSA-N 0 0 170.208 0.978 10 0 ACAERN CCSC[C@@H](C)NCC(=O)OC 219492725 1169346737 /nfs/dbraw/zinc/34/67/37/1169346737.db2.gz NXYCDRIIEYFTMM-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN C[C@H](O)[C@H](C)N1C(=O)[C@@H](C)[C@@H](C)C1=O 219880615 1169347048 /nfs/dbraw/zinc/34/70/48/1169347048.db2.gz CBFJSEHZQACLMZ-YWIQKCBGSA-N 0 0 199.250 0.397 10 0 ACAERN COC(=O)CCCCNC(=O)OC 219498665 1169347114 /nfs/dbraw/zinc/34/71/14/1169347114.db2.gz GRDHURNVVDCIGE-UHFFFAOYSA-N 0 0 189.211 0.686 10 0 ACAERN C[C@@H]1C(=O)N([C@H](C)[C@H](C)O)C(=O)[C@@H]1C 219880577 1169347693 /nfs/dbraw/zinc/34/76/93/1169347693.db2.gz CBFJSEHZQACLMZ-CWKFCGSDSA-N 0 0 199.250 0.397 10 0 ACAERN C=CC(=O)N(C)[C@H](C)C(=O)OC 219842649 1169347726 /nfs/dbraw/zinc/34/77/26/1169347726.db2.gz ACWBKQFKUGMSAB-ZCFIWIBFSA-N 0 0 171.196 0.192 10 0 ACAERN Cc1ccc(/C=C/C(N)=O)cn1 220040497 1169348569 /nfs/dbraw/zinc/34/85/69/1169348569.db2.gz XHGCYFTWGLJHIE-SNAWJCMRSA-N 0 0 162.192 0.889 10 0 ACAERN Cc1ccc(/C=C\C(N)=O)cn1 220040433 1169348653 /nfs/dbraw/zinc/34/86/53/1169348653.db2.gz XHGCYFTWGLJHIE-PLNGDYQASA-N 0 0 162.192 0.889 10 0 ACAERN C=Cc1ccc(-n2cnnn2)nc1 220757858 1169349415 /nfs/dbraw/zinc/34/94/15/1169349415.db2.gz IJYKNWNBJDYCRK-UHFFFAOYSA-N 0 0 173.179 0.700 10 0 ACAERN C[C@@H]1CCN(c2ncccn2)C[C@@H]1O 221199977 1169349524 /nfs/dbraw/zinc/34/95/24/1169349524.db2.gz VBDZGVJUEGWRDC-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H]1CCN(C(=O)NC2CC2)C[C@H]1O 221168922 1169349775 /nfs/dbraw/zinc/34/97/75/1169349775.db2.gz OKEDXQKELKKNDC-VXNVDRBHSA-N 0 0 198.266 0.561 10 0 ACAERN C=CC(=O)NC[C@H](C)C(=O)OC 221030931 1169350023 /nfs/dbraw/zinc/35/00/23/1169350023.db2.gz HVAWKDVYWKXZJI-LURJTMIESA-N 0 0 171.196 0.098 10 0 ACAERN OCCCN1CCCCO1 221146992 1169350118 /nfs/dbraw/zinc/35/01/18/1169350118.db2.gz QYYKCWQPFHLJKH-UHFFFAOYSA-N 0 0 145.202 0.396 10 0 ACAERN CC[C@](C)(O)CNc1nc(C)no1 221240997 1169350275 /nfs/dbraw/zinc/35/02/75/1169350275.db2.gz UOHWPNVCDRXBHE-QMMMGPOBSA-N 0 0 185.227 0.951 10 0 ACAERN COCCCNc1nc(C)no1 221226188 1169350304 /nfs/dbraw/zinc/35/03/04/1169350304.db2.gz NZVKBKNZJCSFLN-UHFFFAOYSA-N 0 0 171.200 0.826 10 0 ACAERN Cc1ncncc1CN1CCOCC1 221040556 1169350581 /nfs/dbraw/zinc/35/05/81/1169350581.db2.gz URQSNZFLLXSDOH-UHFFFAOYSA-N 0 0 193.250 0.617 10 0 ACAERN C[C@@H]1CCN(C(=O)NC2CC2)C[C@@H]1O 221168807 1169350628 /nfs/dbraw/zinc/35/06/28/1169350628.db2.gz OKEDXQKELKKNDC-APPZFPTMSA-N 0 0 198.266 0.561 10 0 ACAERN CCOCCNc1nc(C)no1 221236872 1169350679 /nfs/dbraw/zinc/35/06/79/1169350679.db2.gz PCOVMVIBOOOJCQ-UHFFFAOYSA-N 0 0 171.200 0.826 10 0 ACAERN C[C@H]1CCN(c2ncccn2)C[C@@H]1O 221200032 1169350858 /nfs/dbraw/zinc/35/08/58/1169350858.db2.gz VBDZGVJUEGWRDC-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN c1cnn(C2COC2)c1 221131261 1169351301 /nfs/dbraw/zinc/35/13/01/1169351301.db2.gz REJZSDGHMLFPIL-UHFFFAOYSA-N 0 0 124.143 0.454 10 0 ACAERN CN(C)c1ccnc2ccnn12 221152520 1169351309 /nfs/dbraw/zinc/35/13/09/1169351309.db2.gz NPSFAZZAYUSKEH-UHFFFAOYSA-N 0 0 162.196 0.795 10 0 ACAERN C=CC(=O)NC[C@@H](C)C(=O)OC 221030993 1169351435 /nfs/dbraw/zinc/35/14/35/1169351435.db2.gz HVAWKDVYWKXZJI-ZCFIWIBFSA-N 0 0 171.196 0.098 10 0 ACAERN CC[C@@](C)(O)CNc1nc(C)no1 221240934 1169351442 /nfs/dbraw/zinc/35/14/42/1169351442.db2.gz UOHWPNVCDRXBHE-MRVPVSSYSA-N 0 0 185.227 0.951 10 0 ACAERN O=C(CCCCCO)NCCCO 221032127 1169351849 /nfs/dbraw/zinc/35/18/49/1169351849.db2.gz WNHQUBLMZNTYSC-UHFFFAOYSA-N 0 0 189.255 0.038 10 0 ACAERN C[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@@H]1O 221813864 1169352568 /nfs/dbraw/zinc/35/25/68/1169352568.db2.gz BRVKLGXNYQJYSW-KYXWUPHJSA-N 0 0 197.278 0.872 10 0 ACAERN C/C=C/C(=O)N1CC[C@H](C)[C@@H](O)C1 221899582 1169353167 /nfs/dbraw/zinc/35/31/67/1169353167.db2.gz ODPNZHHNGOJWEC-FBFNWGNUSA-N 0 0 183.251 0.792 10 0 ACAERN C/C=C/C(=O)N1CC[C@H](C)[C@H](O)C1 221899690 1169353471 /nfs/dbraw/zinc/35/34/71/1169353471.db2.gz ODPNZHHNGOJWEC-DXMIZCBPSA-N 0 0 183.251 0.792 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N1CC[C@@H](C)[C@@H](O)C1 221813917 1169354112 /nfs/dbraw/zinc/35/41/12/1169354112.db2.gz BRVKLGXNYQJYSW-RGOKHQFPSA-N 0 0 197.278 0.872 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@@H](C)[C@@H](O)C1 221813799 1169354585 /nfs/dbraw/zinc/35/45/85/1169354585.db2.gz BRVKLGXNYQJYSW-KATARQTJSA-N 0 0 197.278 0.872 10 0 ACAERN CNc1cnccc1C(=O)OC 221400306 1169355236 /nfs/dbraw/zinc/35/52/36/1169355236.db2.gz DBMQQTBZSSKWQG-UHFFFAOYSA-N 0 0 166.180 0.910 10 0 ACAERN C[C@@H]1CCN([C@@H]2CCOC2=O)C[C@@H]1O 221452169 1169355289 /nfs/dbraw/zinc/35/52/89/1169355289.db2.gz GURJJKNMXZCADG-HLTSFMKQSA-N 0 0 199.250 0.005 10 0 ACAERN Cc1noc(N2CCOCC2)n1 221486863 1169355504 /nfs/dbraw/zinc/35/55/04/1169355504.db2.gz NJKJBRRVMOWAMO-UHFFFAOYSA-N 0 0 169.184 0.215 10 0 ACAERN COC(=O)Cc1ccc(CO)nc1 221554827 1169355751 /nfs/dbraw/zinc/35/57/51/1169355751.db2.gz GLMOBXFNRPCBSK-UHFFFAOYSA-N 0 0 181.191 0.289 10 0 ACAERN CCN(C)c1ncccn1 222331227 1169356544 /nfs/dbraw/zinc/35/65/44/1169356544.db2.gz KHTQMTOHJREDRQ-UHFFFAOYSA-N 0 0 137.186 0.933 10 0 ACAERN CN1C[C@@H]2C[C@H]1CN2CC(F)(F)F 222229005 1169357496 /nfs/dbraw/zinc/35/74/96/1169357496.db2.gz HALXYLYVZDYYCO-BQBZGAKWSA-N 0 0 194.200 0.937 10 0 ACAERN Cc1cc(CN2CCC2)n(C)n1 222288708 1169358076 /nfs/dbraw/zinc/35/80/76/1169358076.db2.gz SWLCWCVXXZKYGP-UHFFFAOYSA-N 0 0 165.240 0.934 10 0 ACAERN COCO[C@H]1CCCC1=O 222275126 1169358294 /nfs/dbraw/zinc/35/82/94/1169358294.db2.gz YEGAHMZHIBIMPH-ZETCQYMHSA-N 0 0 144.170 0.729 10 0 ACAERN O=S(=O)(Nc1ccccn1)C1CC1 222593214 1169358898 /nfs/dbraw/zinc/35/88/98/1169358898.db2.gz TYDLMDGYESGTTG-UHFFFAOYSA-N 0 0 198.247 0.986 10 0 ACAERN CC(=O)N1CCC2(COC2)C1 222858961 1169359648 /nfs/dbraw/zinc/35/96/48/1169359648.db2.gz JQCJLAWFXBIZCN-UHFFFAOYSA-N 0 0 155.197 0.255 10 0 ACAERN COC(=O)Nc1cnccn1 222885698 1169359659 /nfs/dbraw/zinc/35/96/59/1169359659.db2.gz GTZALIYWFNWISF-UHFFFAOYSA-N 0 0 153.141 0.655 10 0 ACAERN CCCN1CC(=O)C1 223767805 1169360019 /nfs/dbraw/zinc/36/00/19/1169360019.db2.gz FWCZGHXAYGTKAP-UHFFFAOYSA-N 0 0 113.160 0.281 10 0 ACAERN C=CS(=O)(=O)N(C)CCC 224158102 1169360677 /nfs/dbraw/zinc/36/06/77/1169360677.db2.gz GYHKRNLSZHOITQ-UHFFFAOYSA-N 0 0 163.242 0.802 10 0 ACAERN CO[C@@H](C)CNS(=O)(=O)C(C)C 224113972 1169360900 /nfs/dbraw/zinc/36/09/00/1169360900.db2.gz GDLGIVJSGKDUIW-ZETCQYMHSA-N 0 0 195.284 0.349 10 0 ACAERN CCOC(=O)c1cc(CN(C)C)[nH]n1 223760379 1169361021 /nfs/dbraw/zinc/36/10/21/1169361021.db2.gz RCAXOXXCOFBZOQ-UHFFFAOYSA-N 0 0 197.238 0.648 10 0 ACAERN CCC(=O)N(C)CC(OC)OC 223698097 1169361114 /nfs/dbraw/zinc/36/11/14/1169361114.db2.gz QHTHNBYIBDTJRH-UHFFFAOYSA-N 0 0 175.228 0.474 10 0 ACAERN Cc1ccnc(CN2CC(O)C2)c1 224110526 1169361645 /nfs/dbraw/zinc/36/16/45/1169361645.db2.gz SBMSLOXVPLZQDS-UHFFFAOYSA-N 0 0 178.235 0.567 10 0 ACAERN CC(C)OC1CN(C)C1 223735358 1169361746 /nfs/dbraw/zinc/36/17/46/1169361746.db2.gz UFZKOACHQFNSKL-UHFFFAOYSA-N 0 0 129.203 0.725 10 0 ACAERN Cc1noc(N2CCCC2)n1 223780244 1169362335 /nfs/dbraw/zinc/36/23/35/1169362335.db2.gz QCQKJPADORQLKF-UHFFFAOYSA-N 0 0 153.185 0.978 10 0 ACAERN CC(=O)N1CC(C)(F)C1 223965934 1169362501 /nfs/dbraw/zinc/36/25/01/1169362501.db2.gz VEMMIJUHTLIGIF-UHFFFAOYSA-N 0 0 131.150 0.577 10 0 ACAERN COC(C)(C)C(=O)NCc1cn[nH]c1 224072033 1169362732 /nfs/dbraw/zinc/36/27/32/1169362732.db2.gz RSCMVCHBNFYYIN-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN CO[C@@H](C)CNc1ncc(N)cn1 223666781 1169363338 /nfs/dbraw/zinc/36/33/38/1169363338.db2.gz HLGKVNZHBSSSKF-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN COC(=O)N1C[C@@H](O)CC[C@H]1C 224771372 1169364061 /nfs/dbraw/zinc/36/40/61/1169364061.db2.gz VVUIXFBYERFESA-RQJHMYQMSA-N 0 0 173.212 0.598 10 0 ACAERN CCOC(=O)Cc1cccc(=O)[nH]1 224380870 1169364445 /nfs/dbraw/zinc/36/44/45/1169364445.db2.gz UXEBJXTUODPPRX-UHFFFAOYSA-N 0 0 181.191 0.481 10 0 ACAERN COC(=O)N1C[C@H](O)CC[C@H]1C 224771462 1169364551 /nfs/dbraw/zinc/36/45/51/1169364551.db2.gz VVUIXFBYERFESA-RNFRBKRXSA-N 0 0 173.212 0.598 10 0 ACAERN COc1cnc(NC[C@H](C)OC)nc1 224328365 1169365188 /nfs/dbraw/zinc/36/51/88/1169365188.db2.gz DAJFQFSBRDZIMM-ZETCQYMHSA-N 0 0 197.238 0.932 10 0 ACAERN CO[C@@H](C)CNCc1nonc1C 224194027 1169365420 /nfs/dbraw/zinc/36/54/20/1169365420.db2.gz RRLZJCGQGYMYML-LURJTMIESA-N 0 0 185.227 0.503 10 0 ACAERN CO[C@H](C)CNCc1nonc1C 224194631 1169365485 /nfs/dbraw/zinc/36/54/85/1169365485.db2.gz RRLZJCGQGYMYML-ZCFIWIBFSA-N 0 0 185.227 0.503 10 0 ACAERN Nc1cc(Cl)cn2ncnc12 224495574 1169365993 /nfs/dbraw/zinc/36/59/93/1169365993.db2.gz CQICMQOHTRUZHK-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN OCC[N@@H+]1CCc2ncccc2C1 224308100 1169366219 /nfs/dbraw/zinc/36/62/19/1169366219.db2.gz JSPPFXVKHZPNPB-UHFFFAOYSA-N 0 0 178.235 0.432 10 0 ACAERN CNC(=O)[C@H]1CCC(=O)C1 224194993 1169366652 /nfs/dbraw/zinc/36/66/52/1169366652.db2.gz GXERUOXCKTWYAU-YFKPBYRVSA-N 0 0 141.170 0.102 10 0 ACAERN c1ncc(Nc2cn[nH]c2)cn1 224200234 1169366691 /nfs/dbraw/zinc/36/66/91/1169366691.db2.gz RDCJVAYHQNNNDG-UHFFFAOYSA-N 0 0 161.168 0.943 10 0 ACAERN COc1nccnc1-c1ncc[nH]1 224877722 1169366792 /nfs/dbraw/zinc/36/67/92/1169366792.db2.gz VNOOJEQNFSRHKR-UHFFFAOYSA-N 0 0 176.179 0.875 10 0 ACAERN C[C@H](O)C(=O)OCC1CC1 224882713 1169366858 /nfs/dbraw/zinc/36/68/58/1169366858.db2.gz IAEXQRQNJHSDAY-YFKPBYRVSA-N 0 0 144.170 0.320 10 0 ACAERN CNC(=O)[C@@H]1CCC(=O)C1 224194955 1169366933 /nfs/dbraw/zinc/36/69/33/1169366933.db2.gz GXERUOXCKTWYAU-RXMQYKEDSA-N 0 0 141.170 0.102 10 0 ACAERN CCC(=O)NCCc1nc(C)no1 224381987 1169367201 /nfs/dbraw/zinc/36/72/01/1169367201.db2.gz HNOFPDSMJGRVRB-UHFFFAOYSA-N 0 0 183.211 0.447 10 0 ACAERN OC[C@@H](O)CNc1cccs1 225496386 1169367697 /nfs/dbraw/zinc/36/76/97/1169367697.db2.gz CMGPUSHRUKWCOS-LURJTMIESA-N 0 0 173.237 0.513 10 0 ACAERN COC(=O)N1CC(F)(F)C1 225245209 1169367715 /nfs/dbraw/zinc/36/77/15/1169367715.db2.gz PVXSWINKTLRPOH-UHFFFAOYSA-N 0 0 151.112 0.704 10 0 ACAERN Cn1cc(O[C@H]2CCCOC2)cn1 225344645 1169369132 /nfs/dbraw/zinc/36/91/32/1169369132.db2.gz JEWWFCQJXWGPGD-QMMMGPOBSA-N 0 0 182.223 0.978 10 0 ACAERN CCN1Cc2cnn(C)c2C1 224942602 1169369812 /nfs/dbraw/zinc/36/98/12/1169369812.db2.gz VHDBTSNYUWFBTK-UHFFFAOYSA-N 0 0 151.213 0.756 10 0 ACAERN Cn1cc(O[C@@H]2CCCOC2)cn1 225344611 1169370573 /nfs/dbraw/zinc/37/05/73/1169370573.db2.gz JEWWFCQJXWGPGD-MRVPVSSYSA-N 0 0 182.223 0.978 10 0 ACAERN Cc1cc(-c2cnc(N)cn2)n(C)n1 225325426 1169370582 /nfs/dbraw/zinc/37/05/82/1169370582.db2.gz ZJAYNCDZQPAACI-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COc1cncnc1N(C)C 225703079 1169371704 /nfs/dbraw/zinc/37/17/04/1169371704.db2.gz OLSLFMOIZLQMQM-UHFFFAOYSA-N 0 0 153.185 0.551 10 0 ACAERN CO[C@H]1CC[C@@H](NC(=O)C(F)F)C1 226406065 1169373498 /nfs/dbraw/zinc/37/34/98/1169373498.db2.gz RVTRRPFJYXXOCT-RITPCOANSA-N 0 0 193.193 0.935 10 0 ACAERN O=C(N[C@@H]1CCC[C@@H]1CO)C(F)F 226404585 1169373515 /nfs/dbraw/zinc/37/35/15/1169373515.db2.gz DNWRQGAHDSFPKI-PHDIDXHHSA-N 0 0 193.193 0.529 10 0 ACAERN NC(=O)c1cc(C(F)(F)F)ncn1 225945484 1169373555 /nfs/dbraw/zinc/37/35/55/1169373555.db2.gz YITZEBFXONCANF-UHFFFAOYSA-N 0 0 191.112 0.594 10 0 ACAERN NC(=O)c1cc(C(F)F)ncn1 226175110 1169373793 /nfs/dbraw/zinc/37/37/93/1169373793.db2.gz HFARPKBGRLMOHF-UHFFFAOYSA-N 0 0 173.122 0.513 10 0 ACAERN CO[C@H]1CC[C@H](NC(=O)C(F)F)C1 226406075 1169374171 /nfs/dbraw/zinc/37/41/71/1169374171.db2.gz RVTRRPFJYXXOCT-WDSKDSINSA-N 0 0 193.193 0.935 10 0 ACAERN CO[C@@H]1CC[C@H](NC(=O)C(F)F)C1 226406072 1169374597 /nfs/dbraw/zinc/37/45/97/1169374597.db2.gz RVTRRPFJYXXOCT-NTSWFWBYSA-N 0 0 193.193 0.935 10 0 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/nfs/dbraw/zinc/38/15/19/1169381519.db2.gz UQMLKJQDIDXZJF-MRVPVSSYSA-N 0 0 197.238 0.647 10 0 ACAERN Cc1nnc(CN[C@H]2CCCOC2)o1 228501096 1169381633 /nfs/dbraw/zinc/38/16/33/1169381633.db2.gz XIGXVFVOEYMPBB-QMMMGPOBSA-N 0 0 197.238 0.647 10 0 ACAERN Cc1noc(NCC(F)(F)CO)n1 228792420 1169381853 /nfs/dbraw/zinc/38/18/53/1169381853.db2.gz VEKWRGPQIWGHHE-UHFFFAOYSA-N 0 0 193.153 0.418 10 0 ACAERN Cc1nc(CN[C@H]2CCCOC2)no1 228501171 1169381884 /nfs/dbraw/zinc/38/18/84/1169381884.db2.gz UQMLKJQDIDXZJF-QMMMGPOBSA-N 0 0 197.238 0.647 10 0 ACAERN COC(=O)N1CC[C@@](C)(O)C1 228046548 1169382166 /nfs/dbraw/zinc/38/21/66/1169382166.db2.gz QPQXYOAQCPPWRQ-SSDOTTSWSA-N 0 0 159.185 0.210 10 0 ACAERN Cc1cncc(CN2CC(C)(O)C2)c1 228634387 1169382233 /nfs/dbraw/zinc/38/22/33/1169382233.db2.gz QIEAFGCBOZEVAL-UHFFFAOYSA-N 0 0 192.262 0.957 10 0 ACAERN COC(=O)N1CC[C@](C)(O)C1 228046557 1169382420 /nfs/dbraw/zinc/38/24/20/1169382420.db2.gz QPQXYOAQCPPWRQ-ZETCQYMHSA-N 0 0 159.185 0.210 10 0 ACAERN CC(C)OC(=O)NCC(F)(F)CO 228571937 1169382470 /nfs/dbraw/zinc/38/24/70/1169382470.db2.gz MLNXMBYDPDAMPC-UHFFFAOYSA-N 0 0 197.181 0.749 10 0 ACAERN OCCN(c1nncs1)C1CCC1 228502323 1169383240 /nfs/dbraw/zinc/38/32/40/1169383240.db2.gz SQBQFNHWBLCQJM-UHFFFAOYSA-N 0 0 199.279 0.889 10 0 ACAERN Cc1nc(CNC2CCOCC2)no1 228317484 1169383445 /nfs/dbraw/zinc/38/34/45/1169383445.db2.gz GFNMXXDZLJCNBY-UHFFFAOYSA-N 0 0 197.238 0.647 10 0 ACAERN CO[C@@H](C)CNCC(F)(F)CO 228761674 1169383894 /nfs/dbraw/zinc/38/38/94/1169383894.db2.gz VLMDKHRUILYLGL-LURJTMIESA-N 0 0 183.198 0.239 10 0 ACAERN C[C@H]1CN(C(=O)NC2CC2)CCC1=O 229501635 1169386141 /nfs/dbraw/zinc/38/61/41/1169386141.db2.gz BIEXDFFMSMOSFS-ZETCQYMHSA-N 0 0 196.250 0.769 10 0 ACAERN C[C@@H]1CN(C(=O)NC2CC2)CCC1=O 229501624 1169389405 /nfs/dbraw/zinc/38/94/05/1169389405.db2.gz BIEXDFFMSMOSFS-SSDOTTSWSA-N 0 0 196.250 0.769 10 0 ACAERN COC(=O)NC[C@@H](O)C(F)(F)F 229628873 1169390799 /nfs/dbraw/zinc/39/07/99/1169390799.db2.gz LXGLCNRKLBTEMP-GSVOUGTGSA-N 0 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/nfs/dbraw/zinc/39/41/97/1169394197.db2.gz XKYRTIBUZJTVCO-ZETCQYMHSA-N 0 0 196.254 0.488 10 0 ACAERN CC(C)[C@@H](O)CNc1nncs1 229996803 1169394273 /nfs/dbraw/zinc/39/42/73/1169394273.db2.gz XNSOYNLNDOOZNJ-LURJTMIESA-N 0 0 187.268 0.967 10 0 ACAERN C=CC(=O)N1CCC[C@@H](OC)C1 230234388 1169394283 /nfs/dbraw/zinc/39/42/83/1169394283.db2.gz ATBCNVWGWVTVDN-MRVPVSSYSA-N 0 0 169.224 0.810 10 0 ACAERN CC(C)[C@H](O)CNCC(F)F 229981699 1169394373 /nfs/dbraw/zinc/39/43/73/1169394373.db2.gz IDDKVMUNODOHNH-ZCFIWIBFSA-N 0 0 167.199 0.858 10 0 ACAERN CCCCNC(=O)NC[C@H](O)CC 230023642 1169394549 /nfs/dbraw/zinc/39/45/49/1169394549.db2.gz FZLFXEQLLJZWLA-MRVPVSSYSA-N 0 0 188.271 0.857 10 0 ACAERN CC(C)[C@@H](O)CNc1ccncn1 229997535 1169394745 /nfs/dbraw/zinc/39/47/45/1169394745.db2.gz ZKTMCTVCOIKWDY-QMMMGPOBSA-N 0 0 181.239 0.905 10 0 ACAERN CC[C@@H](O)CNC(=O)NC1CC1 230023568 1169394785 /nfs/dbraw/zinc/39/47/85/1169394785.db2.gz OUPDYIHHEXPSRW-SSDOTTSWSA-N 0 0 172.228 0.219 10 0 ACAERN CC(C)[C@H](O)CNc1nncs1 229996806 1169395129 /nfs/dbraw/zinc/39/51/29/1169395129.db2.gz XNSOYNLNDOOZNJ-ZCFIWIBFSA-N 0 0 187.268 0.967 10 0 ACAERN CC[C@@H](O)CNS(=O)(=O)C(C)C 230025277 1169395156 /nfs/dbraw/zinc/39/51/56/1169395156.db2.gz KRNJWZBWGJFDOZ-SSDOTTSWSA-N 0 0 195.284 0.085 10 0 ACAERN CCCNC(=O)NC[C@@H](O)CC 230023626 1169395831 /nfs/dbraw/zinc/39/58/31/1169395831.db2.gz MWSIZWSFMYYQJS-ZETCQYMHSA-N 0 0 174.244 0.467 10 0 ACAERN C=CC(=O)N1CCC[C@H](OC)C1 230234392 1169396035 /nfs/dbraw/zinc/39/60/35/1169396035.db2.gz ATBCNVWGWVTVDN-QMMMGPOBSA-N 0 0 169.224 0.810 10 0 ACAERN CC[C@H](O)CNC(=O)OC(C)C 230023793 1169396096 /nfs/dbraw/zinc/39/60/96/1169396096.db2.gz KYMCYJLXLILAHT-ZETCQYMHSA-N 0 0 175.228 0.892 10 0 ACAERN CC[C@@H](O)CNC(=O)OC(C)C 230023789 1169396127 /nfs/dbraw/zinc/39/61/27/1169396127.db2.gz KYMCYJLXLILAHT-SSDOTTSWSA-N 0 0 175.228 0.892 10 0 ACAERN CC[C@H](O)CNS(=O)(=O)C(C)C 230025280 1169396194 /nfs/dbraw/zinc/39/61/94/1169396194.db2.gz KRNJWZBWGJFDOZ-ZETCQYMHSA-N 0 0 195.284 0.085 10 0 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174.244 0.467 10 0 ACAERN CN1CC[C@H](Nc2ccncn2)C1=O 230275337 1169397453 /nfs/dbraw/zinc/39/74/53/1169397453.db2.gz KTICPKIIBBZXEH-ZETCQYMHSA-N 0 0 192.222 0.119 10 0 ACAERN CN1CC[C@@H](Nc2ccncn2)C1=O 230275334 1169398347 /nfs/dbraw/zinc/39/83/47/1169398347.db2.gz KTICPKIIBBZXEH-SSDOTTSWSA-N 0 0 192.222 0.119 10 0 ACAERN Cc1noc(NCC(C)(C)C(N)=O)n1 230398994 1169398844 /nfs/dbraw/zinc/39/88/44/1169398844.db2.gz DUSBDCHNWKTOIV-UHFFFAOYSA-N 0 0 198.226 0.301 10 0 ACAERN CCC[C@H](C)OCC(N)=O 230591483 1169399145 /nfs/dbraw/zinc/39/91/45/1169399145.db2.gz FZQGNFNBPKEQHP-LURJTMIESA-N 0 0 145.202 0.677 10 0 ACAERN O=C(c1ncon1)N1CCCC1 230465854 1169399671 /nfs/dbraw/zinc/39/96/71/1169399671.db2.gz YBTASHKFORZITR-UHFFFAOYSA-N 0 0 167.168 0.306 10 0 ACAERN CCC[C@@H](C)OCC(N)=O 230591445 1169400187 /nfs/dbraw/zinc/40/01/87/1169400187.db2.gz FZQGNFNBPKEQHP-ZCFIWIBFSA-N 0 0 145.202 0.677 10 0 ACAERN O=C(CC1CCC1)N1CC(CO)C1 230406767 1169400712 /nfs/dbraw/zinc/40/07/12/1169400712.db2.gz 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/nfs/dbraw/zinc/40/45/86/1169404586.db2.gz ZMIKCLTWQAHXAO-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN COCC(=O)N[C@@H]1CC[C@H](OC)C1 231687486 1169404676 /nfs/dbraw/zinc/40/46/76/1169404676.db2.gz ZMIKCLTWQAHXAO-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN O=C(NCc1ccno1)NC1CC1 231884900 1169405239 /nfs/dbraw/zinc/40/52/39/1169405239.db2.gz NUJVAYVZLCPSAX-UHFFFAOYSA-N 0 0 181.195 0.636 10 0 ACAERN CN1CC[C@@H]([NH2+]Cc2ccno2)C1 231880483 1169405292 /nfs/dbraw/zinc/40/52/92/1169405292.db2.gz GYWQDUFINAYBNI-MRVPVSSYSA-N 0 0 181.239 0.468 10 0 ACAERN COC(=O)Nc1cncnc1 231902205 1169405262 /nfs/dbraw/zinc/40/52/62/1169405262.db2.gz GFIYSRVDMSKRSD-UHFFFAOYSA-N 0 0 153.141 0.655 10 0 ACAERN Cc1ccnc(NCc2ncon2)n1 231829730 1169405472 /nfs/dbraw/zinc/40/54/72/1169405472.db2.gz WCCPWIOFLGCPGP-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN N#CNC(=O)c1cnn2ccccc12 231909371 1169405549 /nfs/dbraw/zinc/40/55/49/1169405549.db2.gz DMGDHLOJUNYTSP-UHFFFAOYSA-N 0 0 186.174 0.545 10 0 ACAERN CCCNC(=O)NCc1ccno1 231884897 1169405563 /nfs/dbraw/zinc/40/55/63/1169405563.db2.gz ZUMBXDCBUMNKPE-UHFFFAOYSA-N 0 0 183.211 0.884 10 0 ACAERN CC(C)NC(=O)NCc1ncon1 231793961 1169405665 /nfs/dbraw/zinc/40/56/65/1169405665.db2.gz XPLNPWVGPDNAOV-UHFFFAOYSA-N 0 0 184.199 0.277 10 0 ACAERN S=C(NCc1ccno1)NC1CC1 231884306 1169405902 /nfs/dbraw/zinc/40/59/02/1169405902.db2.gz DQOKMGWYRSBMOF-UHFFFAOYSA-N 0 0 197.263 0.801 10 0 ACAERN CCNC(=S)NCc1ccno1 231884386 1169406034 /nfs/dbraw/zinc/40/60/34/1169406034.db2.gz MPUHQXLGJBJAMD-UHFFFAOYSA-N 0 0 185.252 0.659 10 0 ACAERN CCCNC(=O)NCc1ncon1 231793997 1169406229 /nfs/dbraw/zinc/40/62/29/1169406229.db2.gz YIVFICOZRAIWKA-UHFFFAOYSA-N 0 0 184.199 0.279 10 0 ACAERN CN1CC[C@H]([NH2+]Cc2ccno2)C1 231880485 1169406354 /nfs/dbraw/zinc/40/63/54/1169406354.db2.gz GYWQDUFINAYBNI-QMMMGPOBSA-N 0 0 181.239 0.468 10 0 ACAERN Nc1cncc(NCc2ncon2)c1 231868071 1169406436 /nfs/dbraw/zinc/40/64/36/1169406436.db2.gz ZKKPSLQPQRHNLW-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN CC(C)OC(=O)NCc1ncon1 231793964 1169406515 /nfs/dbraw/zinc/40/65/15/1169406515.db2.gz BPVZYFWPBHISSN-UHFFFAOYSA-N 0 0 185.183 0.704 10 0 ACAERN Nc1nccc(NCc2ncon2)n1 231867088 1169406526 /nfs/dbraw/zinc/40/65/26/1169406526.db2.gz GIQSLTUVHIDLFC-UHFFFAOYSA-N 0 0 192.182 0.054 10 0 ACAERN Fc1cnc(NCc2ncon2)nc1 231827657 1169406789 /nfs/dbraw/zinc/40/67/89/1169406789.db2.gz OIWDAMKRHOBYBF-UHFFFAOYSA-N 0 0 195.157 0.611 10 0 ACAERN Cn1ccc(-c2cnc(N)nc2)n1 231978084 1169406799 /nfs/dbraw/zinc/40/67/99/1169406799.db2.gz DJIDMGFQMMPKEA-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1ccc(-c2ccnc(N)n2)n1 231978010 1169406803 /nfs/dbraw/zinc/40/68/03/1169406803.db2.gz LDWXZPKDIVXCEK-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1ccc(-c2cc(N)ncn2)n1 231983083 1169406818 /nfs/dbraw/zinc/40/68/18/1169406818.db2.gz BFSTWHAHKRIMNF-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(C)(C)NC(=O)NCc1ncon1 231794003 1169406834 /nfs/dbraw/zinc/40/68/34/1169406834.db2.gz DAFSPOKNAUVJNW-UHFFFAOYSA-N 0 0 198.226 0.667 10 0 ACAERN Cn1ccc(NC[C@H]2CCC(=O)N2)n1 231825936 1169406846 /nfs/dbraw/zinc/40/68/46/1169406846.db2.gz MIAGHXWGYIEYJA-SSDOTTSWSA-N 0 0 194.238 0.111 10 0 ACAERN Cn1nccc1CNc1cncnc1 232087654 1169406853 /nfs/dbraw/zinc/40/68/53/1169406853.db2.gz LENLHZRZRHGQGD-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cc1nccnc1NCc1ncon1 231828894 1169406892 /nfs/dbraw/zinc/40/68/92/1169406892.db2.gz QKTYSERYIYELCV-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cn1ccc(NC[C@@H]2CCC(=O)N2)n1 231825934 1169406964 /nfs/dbraw/zinc/40/69/64/1169406964.db2.gz MIAGHXWGYIEYJA-ZETCQYMHSA-N 0 0 194.238 0.111 10 0 ACAERN Nc1cnc(Nc2cncnc2)cn1 232095467 1169407120 /nfs/dbraw/zinc/40/71/20/1169407120.db2.gz XKBOHDJNPGIHLM-UHFFFAOYSA-N 0 0 188.194 0.592 10 0 ACAERN Cc1cnc(NCc2ncon2)nc1 231829725 1169407169 /nfs/dbraw/zinc/40/71/69/1169407169.db2.gz BOYNOOHREBCFNA-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1ccc(NCc2ncon2)nn1 231830718 1169407271 /nfs/dbraw/zinc/40/72/71/1169407271.db2.gz IELGJKBHKXRXOB-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN CCCNC(=O)N1CC[C@H](OC)C1 233038560 1169408415 /nfs/dbraw/zinc/40/84/15/1169408415.db2.gz JSMSDBCUBARVPM-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN CCC(CO)(CO)Nc1ccncn1 232935102 1169408572 /nfs/dbraw/zinc/40/85/72/1169408572.db2.gz IJJHOWRCLNPXTM-UHFFFAOYSA-N 0 0 197.238 0.022 10 0 ACAERN CCC(=O)NC[C@@H]1CCO[C@@H]1C 232828942 1169408675 /nfs/dbraw/zinc/40/86/75/1169408675.db2.gz OBHXFHKVKBRMPH-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN CCC(CO)(CO)Nc1cnccn1 232936515 1169409008 /nfs/dbraw/zinc/40/90/08/1169409008.db2.gz IQPMTHVIPMFQQF-UHFFFAOYSA-N 0 0 197.238 0.022 10 0 ACAERN CC1(O)CN(Cc2cncc(F)c2)C1 232798985 1169409264 /nfs/dbraw/zinc/40/92/64/1169409264.db2.gz GHYLYDZPKPJTFH-UHFFFAOYSA-N 0 0 196.225 0.787 10 0 ACAERN Cc1noc(N[C@@H](CO)C(C)C)n1 232768609 1169409809 /nfs/dbraw/zinc/40/98/09/1169409809.db2.gz BZJLASURCFARON-ZETCQYMHSA-N 0 0 185.227 0.807 10 0 ACAERN CCC(CO)(CO)Nc1ncccn1 232951435 1169410213 /nfs/dbraw/zinc/41/02/13/1169410213.db2.gz TZDTZOVOJAVSRQ-UHFFFAOYSA-N 0 0 197.238 0.022 10 0 ACAERN CCC(CO)(CO)Nc1cccnn1 232933016 1169410334 /nfs/dbraw/zinc/41/03/34/1169410334.db2.gz JLFANTFFFSAAOJ-UHFFFAOYSA-N 0 0 197.238 0.022 10 0 ACAERN CCC(CO)(CO)Nc1ccccn1 232932663 1169410394 /nfs/dbraw/zinc/41/03/94/1169410394.db2.gz QXNKXOALICAXHJ-UHFFFAOYSA-N 0 0 196.250 0.627 10 0 ACAERN CCCNC(=O)N1CC[C@@H](OC)C1 233038170 1169410969 /nfs/dbraw/zinc/41/09/69/1169410969.db2.gz JSMSDBCUBARVPM-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN CCC[C@H](O)CNCc1noc(C)n1 233360167 1169411548 /nfs/dbraw/zinc/41/15/48/1169411548.db2.gz IUAAVOIMQJRRSH-QMMMGPOBSA-N 0 0 199.254 0.629 10 0 ACAERN CCOC[C@H](C)OCCC(=O)OC 233760936 1169413513 /nfs/dbraw/zinc/41/35/13/1169413513.db2.gz SJQGBDPVXHMMKD-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN CCOC[C@H](C)Oc1cc(=O)[nH]cn1 233791805 1169411613 /nfs/dbraw/zinc/41/16/13/1169411613.db2.gz HZWNCZFWLIYHFY-ZETCQYMHSA-N 0 0 198.222 0.574 10 0 ACAERN CCOC[C@H](C)O[C@@H](CC)C(N)=O 233781832 1169411811 /nfs/dbraw/zinc/41/18/11/1169411811.db2.gz KOEVJUHZKYVWAL-YUMQZZPRSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC[C@H](C)OCCC(N)=O 233761107 1169411834 /nfs/dbraw/zinc/41/18/34/1169411834.db2.gz CLPSWOBFISKRLW-ZETCQYMHSA-N 0 0 175.228 0.303 10 0 ACAERN CCOC[C@@H](C)Oc1cc(=O)[nH]cn1 233767483 1169411879 /nfs/dbraw/zinc/41/18/79/1169411879.db2.gz HZWNCZFWLIYHFY-SSDOTTSWSA-N 0 0 198.222 0.574 10 0 ACAERN CCC[C@H](O)CNCc1nnc(C)o1 233360141 1169412429 /nfs/dbraw/zinc/41/24/29/1169412429.db2.gz MORPDQOEXZDVDS-QMMMGPOBSA-N 0 0 199.254 0.629 10 0 ACAERN CCOC(=O)C(=O)NC(C)(C)C1CC1 233682069 1169412544 /nfs/dbraw/zinc/41/25/44/1169412544.db2.gz MQXBPJCWNBHDSX-UHFFFAOYSA-N 0 0 199.250 0.854 10 0 ACAERN CC[C@@H](CCO)Nc1nc(C)no1 233873280 1169412749 /nfs/dbraw/zinc/41/27/49/1169412749.db2.gz BWFGFJPPGRWPOL-ZETCQYMHSA-N 0 0 185.227 0.951 10 0 ACAERN CCOC[C@@H](C)OCCC(N)=O 233725016 1169412818 /nfs/dbraw/zinc/41/28/18/1169412818.db2.gz CLPSWOBFISKRLW-SSDOTTSWSA-N 0 0 175.228 0.303 10 0 ACAERN CCOC[C@@H](C)O[C@H](CC)C(N)=O 233762315 1169412855 /nfs/dbraw/zinc/41/28/55/1169412855.db2.gz KOEVJUHZKYVWAL-HTQZYQBOSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC[C@H](C)OCC(=O)OC 233758646 1169412961 /nfs/dbraw/zinc/41/29/61/1169412961.db2.gz GUWFGAXAERSFHI-ZETCQYMHSA-N 0 0 176.212 0.601 10 0 ACAERN CCOC[C@@H](C)OCC(=O)OC 233763498 1169413006 /nfs/dbraw/zinc/41/30/06/1169413006.db2.gz GUWFGAXAERSFHI-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN CCOC[C@H](C)O[C@H](CC)C(N)=O 233787556 1169413128 /nfs/dbraw/zinc/41/31/28/1169413128.db2.gz KOEVJUHZKYVWAL-JGVFFNPUSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC[C@H](C)OCC(=O)OCC 233758681 1169413289 /nfs/dbraw/zinc/41/32/89/1169413289.db2.gz KQNYLOMRSKPCQF-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN CCOC[C@@H](C)OCCC(=O)OC 233724822 1169413313 /nfs/dbraw/zinc/41/33/13/1169413313.db2.gz SJQGBDPVXHMMKD-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CCOC[C@@H](C)O[C@@H](CC)C(N)=O 233752581 1169413321 /nfs/dbraw/zinc/41/33/21/1169413321.db2.gz KOEVJUHZKYVWAL-SFYZADRCSA-N 0 0 189.255 0.692 10 0 ACAERN CCC[C@@H](O)CNCc1nnc(C)o1 233296249 1169413445 /nfs/dbraw/zinc/41/34/45/1169413445.db2.gz MORPDQOEXZDVDS-MRVPVSSYSA-N 0 0 199.254 0.629 10 0 ACAERN CCC[C@@H](O)CNCc1noc(C)n1 233296252 1169413451 /nfs/dbraw/zinc/41/34/51/1169413451.db2.gz IUAAVOIMQJRRSH-MRVPVSSYSA-N 0 0 199.254 0.629 10 0 ACAERN CCNC(=S)NCc1ccncn1 233513305 1169413791 /nfs/dbraw/zinc/41/37/91/1169413791.db2.gz FDIMJDRYEJANSM-UHFFFAOYSA-N 0 0 196.279 0.461 10 0 ACAERN CCOC[C@@H](C)OCC(=O)OCC 233763518 1169413823 /nfs/dbraw/zinc/41/38/23/1169413823.db2.gz KQNYLOMRSKPCQF-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CCN(C)c1cnc(C(=O)OC)cn1 233983611 1169414578 /nfs/dbraw/zinc/41/45/78/1169414578.db2.gz AEHLARLIOROOOL-UHFFFAOYSA-N 0 0 195.222 0.719 10 0 ACAERN CC[C@@](C)(OC)C(=O)N(C)OC 233967589 1169414596 /nfs/dbraw/zinc/41/45/96/1169414596.db2.gz DIYSIKTWWPWGJQ-MRVPVSSYSA-N 0 0 175.228 0.821 10 0 ACAERN CC(C)C1([C@H]([NH3+])c2nnn[n-]2)CC1 687554438 1430218692 /nfs/dbraw/zinc/21/86/92/1430218692.db2.gz CELPXEUQSXGFSA-ZCFIWIBFSA-N 0 0 181.243 0.636 10 0 ACAERN COC(=O)[C@@H]1CCN1CCCCO 234533706 1169414698 /nfs/dbraw/zinc/41/46/98/1169414698.db2.gz JZZPEAUMERLUKX-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN COc1ccc(NCCC(N)=O)nc1 234855538 1169414742 /nfs/dbraw/zinc/41/47/42/1169414742.db2.gz JFYZLIXFIFIKID-UHFFFAOYSA-N 0 0 195.222 0.378 10 0 ACAERN CC[C@H](O)CCNc1nc(C)no1 234041927 1169415112 /nfs/dbraw/zinc/41/51/12/1169415112.db2.gz OYFTXHGQVKMGLS-ZETCQYMHSA-N 0 0 185.227 0.951 10 0 ACAERN CC[C@H](CCO)Nc1nc(C)no1 234038413 1169415156 /nfs/dbraw/zinc/41/51/56/1169415156.db2.gz BWFGFJPPGRWPOL-SSDOTTSWSA-N 0 0 185.227 0.951 10 0 ACAERN CC[C@@H](O)CNCc1nnc(C)o1 233900948 1169415175 /nfs/dbraw/zinc/41/51/75/1169415175.db2.gz CIYDONPYHDQUPC-SSDOTTSWSA-N 0 0 185.227 0.239 10 0 ACAERN COC(=O)NC[C@H]1CC[C@H](O)C1 234524602 1169415253 /nfs/dbraw/zinc/41/52/53/1169415253.db2.gz PJLMFJOTPOKNRZ-BQBZGAKWSA-N 0 0 173.212 0.503 10 0 ACAERN Cc1noc(N[C@@H](C)C[C@@H](C)O)n1 235251499 1169415676 /nfs/dbraw/zinc/41/56/76/1169415676.db2.gz DIBLDVVRPOPCLE-NTSWFWBYSA-N 0 0 185.227 0.949 10 0 ACAERN CC[C@@H](O)CCNc1nc(C)no1 233911410 1169415739 /nfs/dbraw/zinc/41/57/39/1169415739.db2.gz OYFTXHGQVKMGLS-SSDOTTSWSA-N 0 0 185.227 0.951 10 0 ACAERN Cc1noc(N[C@H](C)C[C@@H](C)O)n1 235221184 1169416819 /nfs/dbraw/zinc/41/68/19/1169416819.db2.gz DIBLDVVRPOPCLE-PHDIDXHHSA-N 0 0 185.227 0.949 10 0 ACAERN CC[C@H](O)CNCc1nnc(C)o1 234026609 1169417179 /nfs/dbraw/zinc/41/71/79/1169417179.db2.gz CIYDONPYHDQUPC-ZETCQYMHSA-N 0 0 185.227 0.239 10 0 ACAERN C[C@]1(O)CCN(c2ccc(N)cn2)C1 235777062 1169417875 /nfs/dbraw/zinc/41/78/75/1169417875.db2.gz DTYOABSUGUNDNW-JTQLQIEISA-N 0 0 193.250 0.625 10 0 ACAERN Cn1cc(CSCCCO)nn1 236073705 1169417917 /nfs/dbraw/zinc/41/79/17/1169417917.db2.gz ISCSGMUPEFINTQ-UHFFFAOYSA-N 0 0 187.268 0.431 10 0 ACAERN O[C@@H](CN1CC=CC1)C(F)(F)F 236521291 1169417922 /nfs/dbraw/zinc/41/79/22/1169417922.db2.gz ZBEWSECHYFFDLF-LURJTMIESA-N 0 0 181.157 0.781 10 0 ACAERN CC(C)(C)OC(=O)N1CC(N)(F)C1 238144088 1169417964 /nfs/dbraw/zinc/41/79/64/1169417964.db2.gz WWEHJJBNTCAPDF-UHFFFAOYSA-N 0 0 190.218 0.862 10 0 ACAERN Cc1noc(NC[C@H]2CCC[C@@H]2O)n1 235965239 1169418157 /nfs/dbraw/zinc/41/81/57/1169418157.db2.gz BXBCYIHDKAUGSC-SFYZADRCSA-N 0 0 197.238 0.951 10 0 ACAERN C[C@]1(O)CCN(c2ccncn2)C1 235779605 1169418291 /nfs/dbraw/zinc/41/82/91/1169418291.db2.gz QEYNQLJZFSREFO-VIFPVBQESA-N 0 0 179.223 0.438 10 0 ACAERN O=C(NCc1cn[nH]c1)C(F)F 236137161 1169418485 /nfs/dbraw/zinc/41/84/85/1169418485.db2.gz UYEXKPICNDLJTE-UHFFFAOYSA-N 0 0 175.138 0.291 10 0 ACAERN Cc1cc(C(=O)NC#N)ccn1 235746490 1169419061 /nfs/dbraw/zinc/41/90/61/1169419061.db2.gz NNCDLWPPHZJRBD-UHFFFAOYSA-N 0 0 161.164 0.601 10 0 ACAERN OC1CN(Cc2cncc(F)c2)C1 236478668 1169419071 /nfs/dbraw/zinc/41/90/71/1169419071.db2.gz BPWJYOKUTJRNEM-UHFFFAOYSA-N 0 0 182.198 0.397 10 0 ACAERN CC(=O)Nc1cnc(C(N)=O)s1 238098548 1169419226 /nfs/dbraw/zinc/41/92/26/1169419226.db2.gz JJXCKFUJSZHFNN-UHFFFAOYSA-N 0 0 185.208 0.200 10 0 ACAERN Cc1nn(C)cc1-c1cc(N)ncn1 235818704 1169419407 /nfs/dbraw/zinc/41/94/07/1169419407.db2.gz BUWXJHPILAORIA-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1noc(NCCn2ccnc2)n1 235964742 1169419440 /nfs/dbraw/zinc/41/94/40/1169419440.db2.gz HLYHFHLGQJRHJQ-UHFFFAOYSA-N 0 0 193.210 0.687 10 0 ACAERN COCCCCOC(=O)[C@H](C)O 238333765 1169420172 /nfs/dbraw/zinc/42/01/72/1169420172.db2.gz CRAWSNDBWWVQEF-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN COCc1ccccc1CC(N)=O 238328880 1169420375 /nfs/dbraw/zinc/42/03/75/1169420375.db2.gz BOSYOCLEVQOPFP-UHFFFAOYSA-N 0 0 179.219 0.861 10 0 ACAERN CNC(=O)c1cc(C=O)cn1C 238337405 1169420476 /nfs/dbraw/zinc/42/04/76/1169420476.db2.gz YUEFBYJNQCLIEY-UHFFFAOYSA-N 0 0 166.180 0.197 10 0 ACAERN COC(=O)[C@H](O)CNc1ccccn1 238802007 1169421155 /nfs/dbraw/zinc/42/11/55/1169421155.db2.gz BWBDXIPNOHVRHO-SSDOTTSWSA-N 0 0 196.206 0.027 10 0 ACAERN O[C@@H]1CCN(c2ccccn2)C[C@@H]1F 238712701 1169421179 /nfs/dbraw/zinc/42/11/79/1169421179.db2.gz WBWYUOOWKMVPLC-DTWKUNHWSA-N 0 0 196.225 0.991 10 0 ACAERN OCCCCOC1CCOCC1 238660887 1169421445 /nfs/dbraw/zinc/42/14/45/1169421445.db2.gz VTCSRQBGZUZIAA-UHFFFAOYSA-N 0 0 174.240 0.955 10 0 ACAERN OCCCCN1CCCCO1 238659742 1169421490 /nfs/dbraw/zinc/42/14/90/1169421490.db2.gz SLXDOWWSCZIWDF-UHFFFAOYSA-N 0 0 159.229 0.786 10 0 ACAERN Nc1ncnc(NC[C@@H]2CCCO2)n1 238625800 1169421597 /nfs/dbraw/zinc/42/15/97/1169421597.db2.gz COYFHKLDHWTLAD-LURJTMIESA-N 0 0 195.226 0.045 10 0 ACAERN CCCC[C@@H](CO)NC(=O)OC 238792721 1169421750 /nfs/dbraw/zinc/42/17/50/1169421750.db2.gz FEBDCHXKICYTFP-ZETCQYMHSA-N 0 0 175.228 0.894 10 0 ACAERN OCCn1cc(-c2cccnc2)nn1 238691162 1169421967 /nfs/dbraw/zinc/42/19/67/1169421967.db2.gz WGXICQCPIGQTGP-UHFFFAOYSA-N 0 0 190.206 0.332 10 0 ACAERN Nc1ncnc(NC[C@H]2CCCO2)n1 238625821 1169422052 /nfs/dbraw/zinc/42/20/52/1169422052.db2.gz COYFHKLDHWTLAD-ZCFIWIBFSA-N 0 0 195.226 0.045 10 0 ACAERN C=Cn1cc2c(N)ncnc2n1 238705182 1169422144 /nfs/dbraw/zinc/42/21/44/1169422144.db2.gz JFSYIRHVEMLYRF-UHFFFAOYSA-N 0 0 161.168 0.509 10 0 ACAERN O=C(Nc1ccnnc1)c1ncon1 238621458 1169422194 /nfs/dbraw/zinc/42/21/94/1169422194.db2.gz NRXTXZSGPMTLAA-UHFFFAOYSA-N 0 0 191.150 0.112 10 0 ACAERN O=C(Nc1ccccc1)[C@@H]1COCN1 238618979 1169422304 /nfs/dbraw/zinc/42/23/04/1169422304.db2.gz QMBDXRWNPZQYDF-VIFPVBQESA-N 0 0 192.218 0.571 10 0 ACAERN OCCCCOC[C@H]1CCCO1 238661189 1169422332 /nfs/dbraw/zinc/42/23/32/1169422332.db2.gz SVLVTJVHNKZPQC-SECBINFHSA-N 0 0 174.240 0.955 10 0 ACAERN Nc1ncc(OC2CC2)cn1 238616839 1169422375 /nfs/dbraw/zinc/42/23/75/1169422375.db2.gz FKLIRBKVKRKZDI-UHFFFAOYSA-N 0 0 151.169 0.600 10 0 ACAERN Nc1ncc(OC2CCC2)cn1 238616946 1169422403 /nfs/dbraw/zinc/42/24/03/1169422403.db2.gz GCKMCWBTENUHMB-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN OCCCCOC[C@@H]1CCCO1 238661140 1169422469 /nfs/dbraw/zinc/42/24/69/1169422469.db2.gz SVLVTJVHNKZPQC-VIFPVBQESA-N 0 0 174.240 0.955 10 0 ACAERN Nc1nc(Cl)nc2c1COC2=O 238652948 1169422514 /nfs/dbraw/zinc/42/25/14/1169422514.db2.gz VIJJHEOYHQHQFR-UHFFFAOYSA-N 0 0 185.570 0.383 10 0 ACAERN OCCCCOC1COC1 238660923 1169422633 /nfs/dbraw/zinc/42/26/33/1169422633.db2.gz YESVWKDYSPMOOM-UHFFFAOYSA-N 0 0 146.186 0.174 10 0 ACAERN Nc1ncc(OC[C@H]2CCCO2)cn1 238617115 1169422720 /nfs/dbraw/zinc/42/27/20/1169422720.db2.gz DZEDUXKSLUJPEI-SSDOTTSWSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1ncc(OC[C@@H]2CCCO2)cn1 238617087 1169422801 /nfs/dbraw/zinc/42/28/01/1169422801.db2.gz DZEDUXKSLUJPEI-ZETCQYMHSA-N 0 0 195.222 0.617 10 0 ACAERN Oc1ccc(OC2COC2)nc1 238728297 1169422885 /nfs/dbraw/zinc/42/28/85/1169422885.db2.gz AGENQAIEJHBMBE-UHFFFAOYSA-N 0 0 167.164 0.565 10 0 ACAERN O=C(Nc1ncccn1)C1=COCC1 238622397 1169422889 /nfs/dbraw/zinc/42/28/89/1169422889.db2.gz GSTNGRIUZVUUGP-UHFFFAOYSA-N 0 0 191.190 0.719 10 0 ACAERN O=c1c2sccc2cnn1CCO 238691643 1169422959 /nfs/dbraw/zinc/42/29/59/1169422959.db2.gz FEYPWLLZKVUUHN-UHFFFAOYSA-N 0 0 196.231 0.450 10 0 ACAERN CC(=O)N1CC[C@@H](c2noc(C)n2)C1 238826651 1169423629 /nfs/dbraw/zinc/42/36/29/1169423629.db2.gz DXMFWSDZRAJOAX-MRVPVSSYSA-N 0 0 195.222 0.714 10 0 ACAERN CC(=O)N1CC[C@H](c2noc(C)n2)C1 238826652 1169423659 /nfs/dbraw/zinc/42/36/59/1169423659.db2.gz DXMFWSDZRAJOAX-QMMMGPOBSA-N 0 0 195.222 0.714 10 0 ACAERN CCNC(=O)N1CCn2nccc2C1 238839033 1169423702 /nfs/dbraw/zinc/42/37/02/1169423702.db2.gz HKHRUQPZEHGYNE-UHFFFAOYSA-N 0 0 194.238 0.428 10 0 ACAERN COC[C@H](C)N1CC[C@H]1C(=O)OC 252779794 1169434061 /nfs/dbraw/zinc/43/40/61/1169434061.db2.gz SEBRBCZSTQGWGV-YUMQZZPRSA-N 0 0 187.239 0.269 10 0 ACAERN COC[C@@H](C)N1CC[C@H]1C(=O)OC 252779793 1169434260 /nfs/dbraw/zinc/43/42/60/1169434260.db2.gz SEBRBCZSTQGWGV-SFYZADRCSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)[C@@H]1CCN1[C@H]1CCCOC1 252771985 1169434751 /nfs/dbraw/zinc/43/47/51/1169434751.db2.gz LVXLJVXDYBDEBD-IUCAKERBSA-N 0 0 199.250 0.413 10 0 ACAERN C/C=C/C(=O)N1CCn2nccc2C1 253475734 1169435532 /nfs/dbraw/zinc/43/55/32/1169435532.db2.gz XJHRMISVNNKMIB-NSCUHMNNSA-N 0 0 191.234 0.801 10 0 ACAERN C[C@H](OCCO)C1CC1 253182943 1169435768 /nfs/dbraw/zinc/43/57/68/1169435768.db2.gz JKJGCQLVXFTXKO-LURJTMIESA-N 0 0 130.187 0.794 10 0 ACAERN CCNC(=S)NCc1cnccn1 253459611 1169435956 /nfs/dbraw/zinc/43/59/56/1169435956.db2.gz PVAJURXXTOLBQD-UHFFFAOYSA-N 0 0 196.279 0.461 10 0 ACAERN C[C@@H]1CN(c2nncs2)CC[C@H]1O 253171958 1169436048 /nfs/dbraw/zinc/43/60/48/1169436048.db2.gz AZMSZGNPQVEZOP-RNFRBKRXSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H](OCCO)C1CC1 253182944 1169436561 /nfs/dbraw/zinc/43/65/61/1169436561.db2.gz JKJGCQLVXFTXKO-ZCFIWIBFSA-N 0 0 130.187 0.794 10 0 ACAERN CC/C(C)=C/C(=O)NCCNC(C)=O 253462356 1169436720 /nfs/dbraw/zinc/43/67/20/1169436720.db2.gz KHHQNCCAXHOXQU-BQYQJAHWSA-N 0 0 198.266 0.595 10 0 ACAERN CC/C(C)=C/C(=O)NCCO 253464149 1169436777 /nfs/dbraw/zinc/43/67/77/1169436777.db2.gz QUGYGVUITXMGNI-VOTSOKGWSA-N 0 0 157.213 0.451 10 0 ACAERN CC/C(C)=C/C(=O)Nn1cnnc1 253456010 1169436832 /nfs/dbraw/zinc/43/68/32/1169436832.db2.gz ATISLGNCLJGYOI-QPJJXVBHSA-N 0 0 180.211 0.705 10 0 ACAERN C[C@H]1CN(c2nncs2)CC[C@H]1O 253171957 1169437229 /nfs/dbraw/zinc/43/72/29/1169437229.db2.gz AZMSZGNPQVEZOP-NKWVEPMBSA-N 0 0 199.279 0.745 10 0 ACAERN CC[C@@H](O)CN1CC[C@H]1C(=O)OC 253038897 1169437498 /nfs/dbraw/zinc/43/74/98/1169437498.db2.gz ZMVRHNYENLHITC-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN c1n[nH]cc1OC1CCOCC1 258589652 1169439505 /nfs/dbraw/zinc/43/95/05/1169439505.db2.gz QESAOVXPZNEEPU-UHFFFAOYSA-N 0 0 168.196 0.968 10 0 ACAERN c1n[nH]cc1OC[C@@H]1CCCO1 258686175 1169439583 /nfs/dbraw/zinc/43/95/83/1169439583.db2.gz UBWXNDAUZDQEMD-ZETCQYMHSA-N 0 0 168.196 0.968 10 0 ACAERN c1n[nH]cc1OC[C@H]1CCCO1 258686174 1169439822 /nfs/dbraw/zinc/43/98/22/1169439822.db2.gz UBWXNDAUZDQEMD-SSDOTTSWSA-N 0 0 168.196 0.968 10 0 ACAERN COC(=O)CC(=O)NCc1cc[nH]c1 258955674 1169439949 /nfs/dbraw/zinc/43/99/49/1169439949.db2.gz NPECQWRCWHHXAV-UHFFFAOYSA-N 0 0 196.206 0.194 10 0 ACAERN CCCNC(=O)c1ccnc(CO)c1 258898326 1169440017 /nfs/dbraw/zinc/44/00/17/1169440017.db2.gz GDPHDYXYFWBNEP-UHFFFAOYSA-N 0 0 194.234 0.714 10 0 ACAERN OCCn1cc(C2CCCC2)nn1 259642167 1169440676 /nfs/dbraw/zinc/44/06/76/1169440676.db2.gz GQRWHBCYCFRJEJ-UHFFFAOYSA-N 0 0 181.239 0.928 10 0 ACAERN COC(=O)CC(=O)Nc1ccc[nH]1 259023665 1169440753 /nfs/dbraw/zinc/44/07/53/1169440753.db2.gz TVFRWHORYVNCIK-UHFFFAOYSA-N 0 0 182.179 0.516 10 0 ACAERN COC(=O)Cc1cnc2ccnn2c1 259781704 1169441772 /nfs/dbraw/zinc/44/17/72/1169441772.db2.gz HTOUZJPXZQRHGK-UHFFFAOYSA-N 0 0 191.190 0.445 10 0 ACAERN COC(=O)[C@H](N)Cc1cc(C)no1 259779862 1169441847 /nfs/dbraw/zinc/44/18/47/1169441847.db2.gz HNMHDSLDSHLADZ-SSDOTTSWSA-N 0 0 184.195 0.026 10 0 ACAERN CCOC(=O)Cc1c[nH]nc1C 259798986 1169442029 /nfs/dbraw/zinc/44/20/29/1169442029.db2.gz JOGBJMMLMDSEGV-UHFFFAOYSA-N 0 0 168.196 0.824 10 0 ACAERN CCOC(=O)Cc1ccc[nH]c1=O 259766853 1169442358 /nfs/dbraw/zinc/44/23/58/1169442358.db2.gz GDICFGBYIAZZGX-UHFFFAOYSA-N 0 0 181.191 0.893 10 0 ACAERN COC(=O)Cc1cnoc1C 259773320 1169443017 /nfs/dbraw/zinc/44/30/17/1169443017.db2.gz GTRKSCPRSWMBGP-UHFFFAOYSA-N 0 0 155.153 0.699 10 0 ACAERN CC(C)c1cn(CCCO)nn1 259850691 1169443083 /nfs/dbraw/zinc/44/30/83/1169443083.db2.gz WJNNQJBPHRNHPE-UHFFFAOYSA-N 0 0 169.228 0.784 10 0 ACAERN COC(=O)CCN1CC(=O)C=N1 259837421 1169443347 /nfs/dbraw/zinc/44/33/47/1169443347.db2.gz PCYVPQUATPJWOA-UHFFFAOYSA-N 0 0 170.168 0.152 10 0 ACAERN COC(=O)[C@@H](N)Cc1cc(C)no1 259779893 1169443486 /nfs/dbraw/zinc/44/34/86/1169443486.db2.gz HNMHDSLDSHLADZ-ZETCQYMHSA-N 0 0 184.195 0.026 10 0 ACAERN COC(=O)Cc1conc1C 259784567 1169443747 /nfs/dbraw/zinc/44/37/47/1169443747.db2.gz IDYCXVFHTDFANS-UHFFFAOYSA-N 0 0 155.153 0.699 10 0 ACAERN COC(=O)Cc1ccc2nonc2c1 259794321 1169444027 /nfs/dbraw/zinc/44/40/27/1169444027.db2.gz IYJBYBMIQYUSRU-UHFFFAOYSA-N 0 0 192.174 0.938 10 0 ACAERN CCOC(=O)Cc1cnc(OC)nc1 260004532 1169444982 /nfs/dbraw/zinc/44/49/82/1169444982.db2.gz GBVNAUMHWSRCKX-UHFFFAOYSA-N 0 0 196.206 0.591 10 0 ACAERN COC(=O)Cc1c[nH]nc1C 259883374 1169445617 /nfs/dbraw/zinc/44/56/17/1169445617.db2.gz VRGYWNRQQZVUSJ-UHFFFAOYSA-N 0 0 154.169 0.434 10 0 ACAERN CCOC(=O)c1nc[nH]c1CN(C)C 259979873 1169445736 /nfs/dbraw/zinc/44/57/36/1169445736.db2.gz BDZUHEZSONJKJP-UHFFFAOYSA-N 0 0 197.238 0.648 10 0 ACAERN CCOC(=O)CCN1CCCC(=O)C1 260035542 1169445965 /nfs/dbraw/zinc/44/59/65/1169445965.db2.gz CXCIDEPWSHJKHO-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CCOC(=O)CCN1CC(OC)C1 259935411 1169446072 /nfs/dbraw/zinc/44/60/72/1169446072.db2.gz DOWJDGMGKOIOQI-UHFFFAOYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)CCCc1ccncn1 259981463 1169446289 /nfs/dbraw/zinc/44/62/89/1169446289.db2.gz ABIGICQUQTUANC-UHFFFAOYSA-N 0 0 180.207 0.972 10 0 ACAERN COC(=O)Cc1cnc(OC)s1 260013845 1169446340 /nfs/dbraw/zinc/44/63/40/1169446340.db2.gz GOXYGTPYWFRIOI-UHFFFAOYSA-N 0 0 187.220 0.867 10 0 ACAERN COC(=O)c1cc(CN(C)C)nn1C 260003496 1169446367 /nfs/dbraw/zinc/44/63/67/1169446367.db2.gz CWCROHIAWDQSNN-UHFFFAOYSA-N 0 0 197.238 0.268 10 0 ACAERN CCOC(=O)C1CN(C(=O)OC)C1 259954294 1169446424 /nfs/dbraw/zinc/44/64/24/1169446424.db2.gz FXPDLACDGZFZCE-UHFFFAOYSA-N 0 0 187.195 0.248 10 0 ACAERN COC(=O)CC1=CCOC1 259944898 1169446462 /nfs/dbraw/zinc/44/64/62/1169446462.db2.gz CDFZHYOYTKYIHZ-UHFFFAOYSA-N 0 0 142.154 0.506 10 0 ACAERN CCOC(=O)CC1=CCOC1 259990343 1169446546 /nfs/dbraw/zinc/44/65/46/1169446546.db2.gz GFTWPPWTASOLJI-UHFFFAOYSA-N 0 0 156.181 0.896 10 0 ACAERN COC(=O)CCc1cccc(=O)[nH]1 259922723 1169446762 /nfs/dbraw/zinc/44/67/62/1169446762.db2.gz ABBNQROGBPONJK-UHFFFAOYSA-N 0 0 181.191 0.893 10 0 ACAERN COC(=O)CCCc1cncnc1 259889058 1169446835 /nfs/dbraw/zinc/44/68/35/1169446835.db2.gz WEUCRAZYZWZRRU-UHFFFAOYSA-N 0 0 180.207 0.972 10 0 ACAERN COC(=O)CCc1cccnc1N 260402809 1169447479 /nfs/dbraw/zinc/44/74/79/1169447479.db2.gz BRTBYGFKJXODFB-UHFFFAOYSA-N 0 0 180.207 0.769 10 0 ACAERN COC(=O)CCOC1CC1 260593934 1169447491 /nfs/dbraw/zinc/44/74/91/1169447491.db2.gz BYXNRPFWMLAHRU-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN COC(=O)CO[C@@H]1CCO[C@@H](C)C1 260306420 1169447494 /nfs/dbraw/zinc/44/74/94/1169447494.db2.gz BJIHLHHNDNEUGU-JGVFFNPUSA-N 0 0 188.223 0.744 10 0 ACAERN COC(=O)CO[C@H]1CCO[C@@H](C)C1 260306424 1169447512 /nfs/dbraw/zinc/44/75/12/1169447512.db2.gz BJIHLHHNDNEUGU-YUMQZZPRSA-N 0 0 188.223 0.744 10 0 ACAERN COC(=O)[C@@H](C)OCCCF 260400354 1169447575 /nfs/dbraw/zinc/44/75/75/1169447575.db2.gz BOPCZWQSEVDRQB-ZCFIWIBFSA-N 0 0 164.176 0.924 10 0 ACAERN COC(=O)c1c(OC)ccn1C 260336682 1169447604 /nfs/dbraw/zinc/44/76/04/1169447604.db2.gz CRAFUVSKIHQUBY-UHFFFAOYSA-N 0 0 169.180 0.820 10 0 ACAERN COC(=O)Cc1cnc(OC)nc1 260461058 1169447675 /nfs/dbraw/zinc/44/76/75/1169447675.db2.gz OAVNIHMMZZGBLH-UHFFFAOYSA-N 0 0 182.179 0.201 10 0 ACAERN CCOC(=O)CN1CCCO1 260181709 1169447962 /nfs/dbraw/zinc/44/79/62/1169447962.db2.gz QTPDHTDUYSZKGV-UHFFFAOYSA-N 0 0 159.185 0.187 10 0 ACAERN COC(=O)CO[C@@H]1CCO[C@H](C)C1 260306417 1169448112 /nfs/dbraw/zinc/44/81/12/1169448112.db2.gz BJIHLHHNDNEUGU-HTQZYQBOSA-N 0 0 188.223 0.744 10 0 ACAERN COC(=O)Cc1ccc2nncn2c1 260485370 1169448136 /nfs/dbraw/zinc/44/81/36/1169448136.db2.gz PGCWAWIMKWTMRN-UHFFFAOYSA-N 0 0 191.190 0.445 10 0 ACAERN COC(=O)CC1=CCCOC1 260244962 1169448246 /nfs/dbraw/zinc/44/82/46/1169448246.db2.gz SLLKUQOWQKUULQ-UHFFFAOYSA-N 0 0 156.181 0.896 10 0 ACAERN COC(=O)Cc1cnc(SC)nc1 260469645 1169448260 /nfs/dbraw/zinc/44/82/60/1169448260.db2.gz ONGIZDLJMUOQOZ-UHFFFAOYSA-N 0 0 198.247 0.914 10 0 ACAERN COC(=O)Cc1ccncc1F 260365624 1169448666 /nfs/dbraw/zinc/44/86/66/1169448666.db2.gz ZYJMGOAKLFWDNL-UHFFFAOYSA-N 0 0 169.155 0.936 10 0 ACAERN CCOC(=O)CN1CCCCO1 260149105 1169448724 /nfs/dbraw/zinc/44/87/24/1169448724.db2.gz PFLPECMQENYCKM-UHFFFAOYSA-N 0 0 173.212 0.577 10 0 ACAERN COC(=O)CCc1cnc(N)nc1C 260273723 1169449025 /nfs/dbraw/zinc/44/90/25/1169449025.db2.gz ZWFSONVLSJHASK-UHFFFAOYSA-N 0 0 195.222 0.473 10 0 ACAERN COC(=O)CO[C@H]1CCO[C@H](C)C1 260306422 1169449203 /nfs/dbraw/zinc/44/92/03/1169449203.db2.gz BJIHLHHNDNEUGU-SFYZADRCSA-N 0 0 188.223 0.744 10 0 ACAERN COC(=O)c1cc(OC(C)C)nn1C 260152258 1169449606 /nfs/dbraw/zinc/44/96/06/1169449606.db2.gz RRLXYICROBTPDQ-UHFFFAOYSA-N 0 0 198.222 0.994 10 0 ACAERN COC(=O)CCCN(C)C1COC1 260371022 1169449783 /nfs/dbraw/zinc/44/97/83/1169449783.db2.gz AHKFBCVAZPWEBW-UHFFFAOYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)C1(Cn2ccnc2)CC1 260983702 1169450316 /nfs/dbraw/zinc/45/03/16/1169450316.db2.gz NYKOOWIPSUNJAO-UHFFFAOYSA-N 0 0 180.207 0.836 10 0 ACAERN CCOC(=O)Cc1ccn(C)c(=O)c1 260885147 1169450425 /nfs/dbraw/zinc/45/04/25/1169450425.db2.gz OGSABWNOKDXSBP-UHFFFAOYSA-N 0 0 195.218 0.491 10 0 ACAERN COC(=O)CC1CN(C(=O)OC)C1 260993248 1169450442 /nfs/dbraw/zinc/45/04/42/1169450442.db2.gz ZRDNLGPWHMELNS-UHFFFAOYSA-N 0 0 187.195 0.248 10 0 ACAERN CCOC(=O)Cc1cnc(N)nc1 260820444 1169450564 /nfs/dbraw/zinc/45/05/64/1169450564.db2.gz SSLUOWMEIBFVCF-UHFFFAOYSA-N 0 0 181.195 0.164 10 0 ACAERN COC(=O)Cc1cncc(OC)c1 260998671 1169450959 /nfs/dbraw/zinc/45/09/59/1169450959.db2.gz AYTBVPMFKVXXNN-UHFFFAOYSA-N 0 0 181.191 0.806 10 0 ACAERN COC(=O)[C@H](C)c1ncccn1 260991963 1169451191 /nfs/dbraw/zinc/45/11/91/1169451191.db2.gz QHYCWBAXRRVBLK-ZCFIWIBFSA-N 0 0 166.180 0.753 10 0 ACAERN COC(=O)CCc1ccc(=O)[nH]c1 260859382 1169451348 /nfs/dbraw/zinc/45/13/48/1169451348.db2.gz JEHPHGHQSNXTLH-UHFFFAOYSA-N 0 0 181.191 0.893 10 0 ACAERN COC(=O)[C@@H](C)OCCF 260984670 1169451401 /nfs/dbraw/zinc/45/14/01/1169451401.db2.gz OFUSMSRQONHMRW-RXMQYKEDSA-N 0 0 150.149 0.534 10 0 ACAERN CCOC(=O)CO[C@@H]1CCCOC1 261040441 1169451528 /nfs/dbraw/zinc/45/15/28/1169451528.db2.gz HQCGHQRXFSBLAX-MRVPVSSYSA-N 0 0 188.223 0.745 10 0 ACAERN CCOC(=O)CO[C@H]1CCCOC1 261040442 1169451573 /nfs/dbraw/zinc/45/15/73/1169451573.db2.gz HQCGHQRXFSBLAX-QMMMGPOBSA-N 0 0 188.223 0.745 10 0 ACAERN COC(=O)Cc1ccn(C)c(=O)c1 260867134 1169451596 /nfs/dbraw/zinc/45/15/96/1169451596.db2.gz KRLRKIDXLROIIQ-UHFFFAOYSA-N 0 0 181.191 0.101 10 0 ACAERN CCOC(=O)CN1CC(C)(C)C1 260975342 1169451624 /nfs/dbraw/zinc/45/16/24/1169451624.db2.gz QIVFXYDYZKKYNV-UHFFFAOYSA-N 0 0 171.240 0.891 10 0 ACAERN CCOC(=O)CN1CC(C)C1 260993750 1169451926 /nfs/dbraw/zinc/45/19/26/1169451926.db2.gz ULWYZORYGJFVLW-UHFFFAOYSA-N 0 0 157.213 0.501 10 0 ACAERN COC(=O)[C@@H](C)c1ncccn1 260991961 1169452126 /nfs/dbraw/zinc/45/21/26/1169452126.db2.gz QHYCWBAXRRVBLK-LURJTMIESA-N 0 0 166.180 0.753 10 0 ACAERN COC(=O)Cc1cccc(=O)[nH]1 260649520 1169452153 /nfs/dbraw/zinc/45/21/53/1169452153.db2.gz FGJCQZKSFILRMX-UHFFFAOYSA-N 0 0 167.164 0.503 10 0 ACAERN COC(=O)Cc1cc[nH]c(=O)c1 260663953 1169452305 /nfs/dbraw/zinc/45/23/05/1169452305.db2.gz GOIGISKELHZINV-UHFFFAOYSA-N 0 0 167.164 0.503 10 0 ACAERN CCOC(=O)[C@H](C)OCCF 261013202 1169452465 /nfs/dbraw/zinc/45/24/65/1169452465.db2.gz WWZBBOVKPIPQAO-LURJTMIESA-N 0 0 164.176 0.924 10 0 ACAERN CCOC(=O)COc1cn[nH]c1 260861163 1169452740 /nfs/dbraw/zinc/45/27/40/1169452740.db2.gz WBEIHKLFAVSGCD-UHFFFAOYSA-N 0 0 170.168 0.352 10 0 ACAERN COC(=O)Cc1cnn(C2CC2)c1 261184851 1169453787 /nfs/dbraw/zinc/45/37/87/1169453787.db2.gz KZDRSOXZMUKZTR-UHFFFAOYSA-N 0 0 180.207 0.934 10 0 ACAERN CCOC(=O)CCN(C)C1COC1 261158114 1169453797 /nfs/dbraw/zinc/45/37/97/1169453797.db2.gz WCOQMSGAZMGATQ-UHFFFAOYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)Cc1cnn(C2COC2)c1 261151209 1169453881 /nfs/dbraw/zinc/45/38/81/1169453881.db2.gz SBJGFZBFOVHYJN-UHFFFAOYSA-N 0 0 196.206 0.170 10 0 ACAERN COC(=O)CCO[C@@H]1CCCOC1 261091768 1169453934 /nfs/dbraw/zinc/45/39/34/1169453934.db2.gz VNZUBBFBTHXLPN-MRVPVSSYSA-N 0 0 188.223 0.745 10 0 ACAERN CCOC(=O)CCN1C[C@@H]2C[C@H](C1)O2 261159479 1169454013 /nfs/dbraw/zinc/45/40/13/1169454013.db2.gz VQPWUBKSVWOOHG-DTORHVGOSA-N 0 0 199.250 0.413 10 0 ACAERN CCn1nccc1CC(=O)OC 261099767 1169454140 /nfs/dbraw/zinc/45/41/40/1169454140.db2.gz ZOEGFESOGHJYJQ-UHFFFAOYSA-N 0 0 168.196 0.619 10 0 ACAERN CCOC(=O)[C@H](C)OC1CN(C)C1 261047609 1169454126 /nfs/dbraw/zinc/45/41/26/1169454126.db2.gz IVSNZSXZUIIRHB-ZETCQYMHSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)c1noc2nccnc12 261047590 1169454195 /nfs/dbraw/zinc/45/41/95/1169454195.db2.gz FDIMKHURKNBWOR-UHFFFAOYSA-N 0 0 179.135 0.404 10 0 ACAERN COC(=O)Cc1cnc(N)nc1C 261130133 1169454202 /nfs/dbraw/zinc/45/42/02/1169454202.db2.gz LSGIWVAOBDMFHD-UHFFFAOYSA-N 0 0 181.195 0.083 10 0 ACAERN COC(=O)[C@@H](C)N(C)c1nc(C)no1 261147870 1169454245 /nfs/dbraw/zinc/45/42/45/1169454245.db2.gz QOWGDGIUPSZGQN-RXMQYKEDSA-N 0 0 199.210 0.376 10 0 ACAERN COC(=O)CCO[C@H]1CCCOC1 261091770 1169454341 /nfs/dbraw/zinc/45/43/41/1169454341.db2.gz VNZUBBFBTHXLPN-QMMMGPOBSA-N 0 0 188.223 0.745 10 0 ACAERN COC(=O)Cc1ccncc1OC 261086993 1169454424 /nfs/dbraw/zinc/45/44/24/1169454424.db2.gz WGGSIYUEGSXODH-UHFFFAOYSA-N 0 0 181.191 0.806 10 0 ACAERN COC(=O)CO[C@@H]1CCCOC1 261084133 1169454449 /nfs/dbraw/zinc/45/44/49/1169454449.db2.gz SRUFSCITAZQOJK-SSDOTTSWSA-N 0 0 174.196 0.355 10 0 ACAERN CCOC(=O)c1cnc(SC)nn1 261152671 1169454506 /nfs/dbraw/zinc/45/45/06/1169454506.db2.gz SKJUXLAHFNZVID-UHFFFAOYSA-N 0 0 199.235 0.770 10 0 ACAERN COC(=O)Cc1cnccc1OC 261076670 1169454551 /nfs/dbraw/zinc/45/45/51/1169454551.db2.gz SZMPLGUTFZOPKH-UHFFFAOYSA-N 0 0 181.191 0.806 10 0 ACAERN CCOC(=O)CCN1CCCCO1 261157026 1169454621 /nfs/dbraw/zinc/45/46/21/1169454621.db2.gz UUXXNCGLKCSSRG-UHFFFAOYSA-N 0 0 187.239 0.967 10 0 ACAERN CCOC(=O)CCN1CCCO1 261172175 1169454624 /nfs/dbraw/zinc/45/46/24/1169454624.db2.gz YZRUEJYIMVYIEF-UHFFFAOYSA-N 0 0 173.212 0.577 10 0 ACAERN CCOC(=O)CN(CC)C1COC1 261107788 1169454721 /nfs/dbraw/zinc/45/47/21/1169454721.db2.gz GECSSNKSJAJVFH-UHFFFAOYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)Cc1ccc2ncnn2c1 261137039 1169454766 /nfs/dbraw/zinc/45/47/66/1169454766.db2.gz MWKZHPTVQUPSFF-UHFFFAOYSA-N 0 0 191.190 0.445 10 0 ACAERN CCOC(=O)CCOC1CN(C)C1 261107889 1169454846 /nfs/dbraw/zinc/45/48/46/1169454846.db2.gz GFSPCAOVOLHDSC-UHFFFAOYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)Cc1cnn2cccnc12 261202083 1169454915 /nfs/dbraw/zinc/45/49/15/1169454915.db2.gz CDGRLFCRGWOGAA-UHFFFAOYSA-N 0 0 191.190 0.445 10 0 ACAERN CCOC(=O)Cc1cnc(N)nc1C 261168803 1169454993 /nfs/dbraw/zinc/45/49/93/1169454993.db2.gz ZFKSPHVFEVPYRG-UHFFFAOYSA-N 0 0 195.222 0.473 10 0 ACAERN COC(=O)CCCc1ncc[nH]1 261068549 1169455069 /nfs/dbraw/zinc/45/50/69/1169455069.db2.gz VTBZNHAAVOEAGF-UHFFFAOYSA-N 0 0 168.196 0.905 10 0 ACAERN COC(=O)CO[C@H]1CCCOC1 261084134 1169455124 /nfs/dbraw/zinc/45/51/24/1169455124.db2.gz SRUFSCITAZQOJK-ZETCQYMHSA-N 0 0 174.196 0.355 10 0 ACAERN COC(=O)[C@@H](C)CN1CCCCO1 261116872 1169455259 /nfs/dbraw/zinc/45/52/59/1169455259.db2.gz HMZHPPBSSGUHLL-QMMMGPOBSA-N 0 0 187.239 0.823 10 0 ACAERN CCOC(=O)CN1C[C@@H]2C[C@H](C1)O2 261162244 1169455317 /nfs/dbraw/zinc/45/53/17/1169455317.db2.gz WKHRASYBNMQTSJ-OCAPTIKFSA-N 0 0 185.223 0.023 10 0 ACAERN COC(=O)[C@@H](C)OC1CC1 261091725 1169455482 /nfs/dbraw/zinc/45/54/82/1169455482.db2.gz VNLCFFFTXDEENV-RXMQYKEDSA-N 0 0 144.170 0.727 10 0 ACAERN COC(=O)COC1CC1 261047624 1169455487 /nfs/dbraw/zinc/45/54/87/1169455487.db2.gz IWMODQUQFRPZQG-UHFFFAOYSA-N 0 0 130.143 0.338 10 0 ACAERN COC(=O)[C@H](C)CN1C[C@@H]2C[C@H](C1)O2 261115448 1169455561 /nfs/dbraw/zinc/45/55/61/1169455561.db2.gz HCFWSKIAGFNGQN-HLTSFMKQSA-N 0 0 199.250 0.269 10 0 ACAERN COC(=O)[C@@H](C)CN1C[C@@H]2C[C@H](C1)O2 261115449 1169455671 /nfs/dbraw/zinc/45/56/71/1169455671.db2.gz HCFWSKIAGFNGQN-XHNCKOQMSA-N 0 0 199.250 0.269 10 0 ACAERN COC(=O)[C@H](C)N(C)c1nc(C)no1 261147872 1169455753 /nfs/dbraw/zinc/45/57/53/1169455753.db2.gz QOWGDGIUPSZGQN-YFKPBYRVSA-N 0 0 199.210 0.376 10 0 ACAERN COC(=O)[C@H](C)CN1CCCCO1 261116870 1169455788 /nfs/dbraw/zinc/45/57/88/1169455788.db2.gz HMZHPPBSSGUHLL-MRVPVSSYSA-N 0 0 187.239 0.823 10 0 ACAERN CCOC(=O)[C@@H](C)OC1CN(C)C1 261047608 1169455866 /nfs/dbraw/zinc/45/58/66/1169455866.db2.gz IVSNZSXZUIIRHB-SSDOTTSWSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)CCCc1cncn1C 261253134 1169456670 /nfs/dbraw/zinc/45/66/70/1169456670.db2.gz HKDVQLHNTXSBDM-UHFFFAOYSA-N 0 0 182.223 0.916 10 0 ACAERN COC(=O)CCCc1cnc(N)nc1 261267425 1169456909 /nfs/dbraw/zinc/45/69/09/1169456909.db2.gz IETFXAIICMPEPU-UHFFFAOYSA-N 0 0 195.222 0.555 10 0 ACAERN CCOC(=O)CCN1CCC(=O)C1 261318449 1169457387 /nfs/dbraw/zinc/45/73/87/1169457387.db2.gz FSYXMENOYIPBQW-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN COC(=O)Cc1cnc(OC)c(N)c1 261257168 1169457667 /nfs/dbraw/zinc/45/76/67/1169457667.db2.gz IXTIWRMOJNHWHB-UHFFFAOYSA-N 0 0 196.206 0.388 10 0 ACAERN CCOc1ncc(CC(=O)OC)cn1 261231240 1169457672 /nfs/dbraw/zinc/45/76/72/1169457672.db2.gz SPGBOONNLMDACN-UHFFFAOYSA-N 0 0 196.206 0.591 10 0 ACAERN CCn1cc(CC(=O)OC)ccc1=O 261299986 1169457751 /nfs/dbraw/zinc/45/77/51/1169457751.db2.gz QBTHRBUJGJKYLE-UHFFFAOYSA-N 0 0 195.218 0.584 10 0 ACAERN COC(=O)Cc1ccc(N(C)C)nc1 261276741 1169457757 /nfs/dbraw/zinc/45/77/57/1169457757.db2.gz RRSDXGSORZOSAF-UHFFFAOYSA-N 0 0 194.234 0.863 10 0 ACAERN CCOC(=O)CCc1cnc(N)nc1 261228022 1169457796 /nfs/dbraw/zinc/45/77/96/1169457796.db2.gz RIFFKQRUVZMSRL-UHFFFAOYSA-N 0 0 195.222 0.555 10 0 ACAERN Cc1cnnc(NCC[S@@](C)=O)c1 300050638 1169460192 /nfs/dbraw/zinc/46/01/92/1169460192.db2.gz HISUYYGHCCUJTO-CYBMUJFWSA-N 0 0 199.279 0.575 10 0 ACAERN Cc1noc(NCC[S@@](C)=O)n1 300062172 1169460260 /nfs/dbraw/zinc/46/02/60/1169460260.db2.gz MAJAGZPFEXOUIO-GFCCVEGCSA-N 0 0 189.240 0.168 10 0 ACAERN CC[C@@H](O)CNc1cc(C)n(C)n1 300834203 1169461013 /nfs/dbraw/zinc/46/10/13/1169461013.db2.gz CXSGGCBSXDVKOK-MRVPVSSYSA-N 0 0 183.255 0.911 10 0 ACAERN CC(C)[C@H](O)CNc1cnnn1C 300813064 1169461223 /nfs/dbraw/zinc/46/12/23/1169461223.db2.gz FLYNQTXNDXEJDZ-SSDOTTSWSA-N 0 0 184.243 0.244 10 0 ACAERN CC(C)[C@@H](O)CNc1cnnn1C 300813066 1169462200 /nfs/dbraw/zinc/46/22/00/1169462200.db2.gz FLYNQTXNDXEJDZ-ZETCQYMHSA-N 0 0 184.243 0.244 10 0 ACAERN Cc1cccc(NC[C@H](O)CO)c1F 300957081 1169462967 /nfs/dbraw/zinc/46/29/67/1169462967.db2.gz MVFUBPLAXMGPMH-QMMMGPOBSA-N 0 0 199.225 0.899 10 0 ACAERN CC(C)[C@@H](O)CN1CCC(=O)CC1 300862906 1169463359 /nfs/dbraw/zinc/46/33/59/1169463359.db2.gz JIGBSBCJTJWLAZ-JTQLQIEISA-N 0 0 185.267 0.668 10 0 ACAERN COC(C)(C)[C@H](C)NCc1nc[nH]n1 300959658 1169463396 /nfs/dbraw/zinc/46/33/96/1169463396.db2.gz IANYIVQMLLYJDK-ZETCQYMHSA-N 0 0 198.270 0.708 10 0 ACAERN CC(C)[C@@H](O)CNc1ccn(C)n1 300896120 1169463415 /nfs/dbraw/zinc/46/34/15/1169463415.db2.gz PIQQGANYERCOPQ-QMMMGPOBSA-N 0 0 183.255 0.849 10 0 ACAERN CC(C)=CC(=O)Nc1ccc(=O)[nH]n1 300877180 1169463569 /nfs/dbraw/zinc/46/35/69/1169463569.db2.gz YMUJBJQMABIWRA-UHFFFAOYSA-N 0 0 193.206 0.675 10 0 ACAERN CC(C)[C@H](O)CN1CCC(=O)CC1 300862907 1169463580 /nfs/dbraw/zinc/46/35/80/1169463580.db2.gz JIGBSBCJTJWLAZ-SNVBAGLBSA-N 0 0 185.267 0.668 10 0 ACAERN CCC[C@@H](O)CNc1cnnn1C 301003539 1169463613 /nfs/dbraw/zinc/46/36/13/1169463613.db2.gz WHLQKZFPYMNAPL-SSDOTTSWSA-N 0 0 184.243 0.388 10 0 ACAERN Cn1ccc(CNc2cnnn2C)n1 300991157 1169463698 /nfs/dbraw/zinc/46/36/98/1169463698.db2.gz UFKBQOHCNLYXKU-UHFFFAOYSA-N 0 0 192.226 0.161 10 0 ACAERN CC(C)[C@@H](O)CN1CCCC(=O)C1 300926747 1169463714 /nfs/dbraw/zinc/46/37/14/1169463714.db2.gz VEOFWCGSZHEJNB-JTQLQIEISA-N 0 0 185.267 0.668 10 0 ACAERN Cn1nncc1NCc1cccnc1 300954848 1169463753 /nfs/dbraw/zinc/46/37/53/1169463753.db2.gz ORHSOPZPCTXEOF-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1nncc1NC[C@@H]1CCCOC1 300930801 1169463843 /nfs/dbraw/zinc/46/38/43/1169463843.db2.gz MIZMZRCLBBGNLV-QMMMGPOBSA-N 0 0 196.254 0.654 10 0 ACAERN CC(C)[C@H](O)CNc1ccn(C)n1 300896117 1169463937 /nfs/dbraw/zinc/46/39/37/1169463937.db2.gz PIQQGANYERCOPQ-MRVPVSSYSA-N 0 0 183.255 0.849 10 0 ACAERN Cc1cnc(CNc2cnnn2C)o1 300856449 1169464099 /nfs/dbraw/zinc/46/40/99/1169464099.db2.gz KFRDZIICIAARLC-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN CC(C)[C@H](O)CN1CCCC(=O)C1 300926749 1169464126 /nfs/dbraw/zinc/46/41/26/1169464126.db2.gz VEOFWCGSZHEJNB-SNVBAGLBSA-N 0 0 185.267 0.668 10 0 ACAERN COC[C@@H](O)CNc1cc(C)n(C)n1 300925996 1169464197 /nfs/dbraw/zinc/46/41/97/1169464197.db2.gz VBVNNTVEEAEHAP-QMMMGPOBSA-N 0 0 199.254 0.148 10 0 ACAERN Cn1cc(CNc2cnnn2C)cn1 300849046 1169464276 /nfs/dbraw/zinc/46/42/76/1169464276.db2.gz JLRZKLCPGHLCFG-UHFFFAOYSA-N 0 0 192.226 0.161 10 0 ACAERN Cn1nncc1NC[C@H]1CCCOC1 300930798 1169464284 /nfs/dbraw/zinc/46/42/84/1169464284.db2.gz MIZMZRCLBBGNLV-MRVPVSSYSA-N 0 0 196.254 0.654 10 0 ACAERN CC1(C)[C@@H](O)CCN1C(=O)C(F)F 306153423 1169464743 /nfs/dbraw/zinc/46/47/43/1169464743.db2.gz BHXNEFWEVNZPIH-YFKPBYRVSA-N 0 0 193.193 0.623 10 0 ACAERN CC1(C)[C@H](O)CCN1C(=O)C(F)F 306153422 1169464802 /nfs/dbraw/zinc/46/48/02/1169464802.db2.gz BHXNEFWEVNZPIH-RXMQYKEDSA-N 0 0 193.193 0.623 10 0 ACAERN O=C1N[C@H](CC2CC2)C(=O)N1C1CC1 306178593 1169465324 /nfs/dbraw/zinc/46/53/24/1169465324.db2.gz SSDIOPQUUIOHAS-MRVPVSSYSA-N 0 0 194.234 0.869 10 0 ACAERN O=C1N[C@@H](CC2CC2)C(=O)N1C1CC1 306178596 1169465433 /nfs/dbraw/zinc/46/54/33/1169465433.db2.gz SSDIOPQUUIOHAS-QMMMGPOBSA-N 0 0 194.234 0.869 10 0 ACAERN CONC(=O)[C@@H]1C[C@H]1c1c[nH]cn1 306239581 1169467193 /nfs/dbraw/zinc/46/71/93/1169467193.db2.gz GZMZLILWTKRKQR-PHDIDXHHSA-N 0 0 181.195 0.191 10 0 ACAERN CCc1ccc(CN2CC(O)C2)nc1 306234186 1169467578 /nfs/dbraw/zinc/46/75/78/1169467578.db2.gz MGFBEDQZVBWHKL-UHFFFAOYSA-N 0 0 192.262 0.821 10 0 ACAERN C[C@@H](NS(N)(=O)=O)c1ccoc1 306232466 1169467630 /nfs/dbraw/zinc/46/76/30/1169467630.db2.gz MKCOVVOVHIXCJY-RXMQYKEDSA-N 0 0 190.224 0.134 10 0 ACAERN O=C(c1ccc(=O)[nH]c1)N1CC=CC1 306238484 1169467940 /nfs/dbraw/zinc/46/79/40/1169467940.db2.gz IXRLDJOLQSXJLH-UHFFFAOYSA-N 0 0 190.202 0.799 10 0 ACAERN C[C@H](NS(N)(=O)=O)c1ccoc1 306232469 1169468002 /nfs/dbraw/zinc/46/80/02/1169468002.db2.gz MKCOVVOVHIXCJY-YFKPBYRVSA-N 0 0 190.224 0.134 10 0 ACAERN O=C1NCC[C@@H]1NCc1cscn1 306255736 1169468736 /nfs/dbraw/zinc/46/87/36/1169468736.db2.gz PCAAYIMZSMFNOX-ZETCQYMHSA-N 0 0 197.263 0.121 10 0 ACAERN Cc1noc(NC[C@@H](O)C2CCC2)n1 306256787 1169468922 /nfs/dbraw/zinc/46/89/22/1169468922.db2.gz WXPDJRKEBAGZID-MRVPVSSYSA-N 0 0 197.238 0.951 10 0 ACAERN Cc1noc(NCCC(C)(C)O)n1 306255191 1169469007 /nfs/dbraw/zinc/46/90/07/1169469007.db2.gz MKJPVMXKPVYCJV-UHFFFAOYSA-N 0 0 185.227 0.951 10 0 ACAERN COc1ccncc1-n1cc(N)cn1 306256592 1169469097 /nfs/dbraw/zinc/46/90/97/1169469097.db2.gz YBIBUMZRUSACCA-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN Cc1noc(NC[C@H](O)C2CCC2)n1 306256788 1169469185 /nfs/dbraw/zinc/46/91/85/1169469185.db2.gz WXPDJRKEBAGZID-QMMMGPOBSA-N 0 0 197.238 0.951 10 0 ACAERN O=S(=O)(CCF)C1CCOCC1 306259565 1169469367 /nfs/dbraw/zinc/46/93/67/1169469367.db2.gz JKFNHGUUJFHOLE-UHFFFAOYSA-N 0 0 196.243 0.550 10 0 ACAERN CSC[C@H](C)Nc1ncnc(N)n1 306258509 1169469408 /nfs/dbraw/zinc/46/94/08/1169469408.db2.gz RSOMWXOVIKLFEQ-YFKPBYRVSA-N 0 0 199.283 0.617 10 0 ACAERN Nc1ncnc(NC2CCOCC2)n1 306253057 1169469493 /nfs/dbraw/zinc/46/94/93/1169469493.db2.gz KADSJENUQWJSDJ-UHFFFAOYSA-N 0 0 195.226 0.045 10 0 ACAERN CSC[C@@H](C)Nc1ncnc(N)n1 306258507 1169469595 /nfs/dbraw/zinc/46/95/95/1169469595.db2.gz RSOMWXOVIKLFEQ-RXMQYKEDSA-N 0 0 199.283 0.617 10 0 ACAERN CNC(=O)CSc1cccnn1 306276157 1169470167 /nfs/dbraw/zinc/47/01/67/1169470167.db2.gz RSLWXBWEYDXTRQ-UHFFFAOYSA-N 0 0 183.236 0.315 10 0 ACAERN CC(C)S(=O)(=O)N1CC(C)(F)C1 306274914 1169470225 /nfs/dbraw/zinc/47/02/25/1169470225.db2.gz KKBNUGMVKCCGBH-UHFFFAOYSA-N 0 0 195.259 0.768 10 0 ACAERN O=C(C(F)F)N1C[C@@H](O)C2(CC2)C1 306271832 1169470777 /nfs/dbraw/zinc/47/07/77/1169470777.db2.gz WIFYSEURYSYUMW-RXMQYKEDSA-N 0 0 191.177 0.235 10 0 ACAERN Nc1cc(N[C@@H]2CCC[C@H]2O)ncn1 306277799 1169470825 /nfs/dbraw/zinc/47/08/25/1169470825.db2.gz OKUJOYNPNSJMPV-RNFRBKRXSA-N 0 0 194.238 0.384 10 0 ACAERN CC(C)[C@H](O)CN1CCO[C@H]2C[C@H]21 306272534 1169471004 /nfs/dbraw/zinc/47/10/04/1169471004.db2.gz XODFYNXHKWVWMX-BBBLOLIVSA-N 0 0 185.267 0.476 10 0 ACAERN CC(C)[C@H](O)CN1CCO[C@@H]2C[C@@H]21 306272535 1169471103 /nfs/dbraw/zinc/47/11/03/1169471103.db2.gz XODFYNXHKWVWMX-IVZWLZJFSA-N 0 0 185.267 0.476 10 0 ACAERN O=C(C(F)F)N1C[C@H](O)C2(CC2)C1 306271833 1169471149 /nfs/dbraw/zinc/47/11/49/1169471149.db2.gz WIFYSEURYSYUMW-YFKPBYRVSA-N 0 0 191.177 0.235 10 0 ACAERN CS(=O)(=O)CC1CCC(O)CC1 306307384 1169471577 /nfs/dbraw/zinc/47/15/77/1169471577.db2.gz QXIIFFYRVKWSTM-UHFFFAOYSA-N 0 0 192.280 0.582 10 0 ACAERN O=C(c1cccc(=O)[nH]1)N1CC=CC1 306331668 1169472380 /nfs/dbraw/zinc/47/23/80/1169472380.db2.gz GOWAMPAKMQKQIG-UHFFFAOYSA-N 0 0 190.202 0.799 10 0 ACAERN Cn1ncnc1NCc1cncnc1 306332583 1169472446 /nfs/dbraw/zinc/47/24/46/1169472446.db2.gz QTISLCOXWFLNRX-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN COCCCN1CCCO1 306332752 1169472503 /nfs/dbraw/zinc/47/25/03/1169472503.db2.gz SBLVXBRIXDOPNW-UHFFFAOYSA-N 0 0 145.202 0.660 10 0 ACAERN O=C(NC[C@@H]1CCCC1=O)C(F)F 306377887 1169473637 /nfs/dbraw/zinc/47/36/37/1169473637.db2.gz MRABHVVNFQKBCZ-YFKPBYRVSA-N 0 0 191.177 0.737 10 0 ACAERN O=C(NC[C@H]1CCCC1=O)C(F)F 306377885 1169473967 /nfs/dbraw/zinc/47/39/67/1169473967.db2.gz MRABHVVNFQKBCZ-RXMQYKEDSA-N 0 0 191.177 0.737 10 0 ACAERN CSCCSCC(N)=O 306377318 1169473986 /nfs/dbraw/zinc/47/39/86/1169473986.db2.gz FFKROSCXDQZLRF-UHFFFAOYSA-N 0 0 165.283 0.568 10 0 ACAERN O=C(c1cc[nH]c1)N1CC(CO)C1 306369179 1169474183 /nfs/dbraw/zinc/47/41/83/1169474183.db2.gz IFEWIPWGWIZVGP-UHFFFAOYSA-N 0 0 180.207 0.079 10 0 ACAERN C=CS(=O)(=O)Nc1ccn(C)n1 306370761 1169474252 /nfs/dbraw/zinc/47/42/52/1169474252.db2.gz NYPKHTZNDCOECU-UHFFFAOYSA-N 0 0 187.224 0.305 10 0 ACAERN C=CS(=O)(=O)N(C)[C@@H]1CCOC1 306392856 1169475880 /nfs/dbraw/zinc/47/58/80/1169475880.db2.gz JYTPLDRABIDIBS-SSDOTTSWSA-N 0 0 191.252 0.180 10 0 ACAERN COC1CN(C(=S)NC(C)C)C1 306387455 1169476149 /nfs/dbraw/zinc/47/61/49/1169476149.db2.gz UDQUZQONHGEDBC-UHFFFAOYSA-N 0 0 188.296 0.600 10 0 ACAERN C=CS(=O)(=O)N(C)[C@H]1CCOC1 306392857 1169476554 /nfs/dbraw/zinc/47/65/54/1169476554.db2.gz JYTPLDRABIDIBS-ZETCQYMHSA-N 0 0 191.252 0.180 10 0 ACAERN NC(=O)N1CC(CC(F)(F)F)C1 306394381 1169476972 /nfs/dbraw/zinc/47/69/72/1169476972.db2.gz FRKDWLRKBIIYNQ-UHFFFAOYSA-N 0 0 182.145 0.949 10 0 ACAERN FCCCn1ccnn1 306395951 1169477590 /nfs/dbraw/zinc/47/75/90/1169477590.db2.gz HCLKTDJODJEYAB-UHFFFAOYSA-N 0 0 129.138 0.638 10 0 ACAERN C[S@](=O)c1ccccc1CC(N)=O 306421155 1169478417 /nfs/dbraw/zinc/47/84/17/1169478417.db2.gz YWYCWEPAHURTQS-ZDUSSCGKSA-N 0 0 197.259 0.452 10 0 ACAERN CC1CN(C(=O)c2cnn(C)c2N)C1 306424162 1169478584 /nfs/dbraw/zinc/47/85/84/1169478584.db2.gz CBTAALXKUFJIOT-UHFFFAOYSA-N 0 0 194.238 0.094 10 0 ACAERN CC[C@@H](O)CN1CC2(CCO2)C1 306700292 1169486788 /nfs/dbraw/zinc/48/67/88/1169486788.db2.gz FLWOPVSXEYQCJD-MRVPVSSYSA-N 0 0 171.240 0.232 10 0 ACAERN C[C@@H](C1CC1)N(C)c1ncnc(N)n1 306411025 1169479143 /nfs/dbraw/zinc/47/91/43/1169479143.db2.gz TZPONDKPEQFBGL-LURJTMIESA-N 0 0 193.254 0.689 10 0 ACAERN CC(C)[C@H](C)N(C)c1ncnc(N)n1 306411803 1169479217 /nfs/dbraw/zinc/47/92/17/1169479217.db2.gz XCBCRZZAKBMJQO-ZETCQYMHSA-N 0 0 195.270 0.935 10 0 ACAERN O=c1cnccn1Cc1ccncc1 306422835 1169479225 /nfs/dbraw/zinc/47/92/25/1169479225.db2.gz FRERGYJVHWFDFV-UHFFFAOYSA-N 0 0 187.202 0.687 10 0 ACAERN CS/C=C/C(=O)Nc1nncn1C 306421575 1169479232 /nfs/dbraw/zinc/47/92/32/1169479232.db2.gz HGGHREOSNMMJRY-ONEGZZNKSA-N 0 0 198.251 0.630 10 0 ACAERN C[C@H](C1CC1)N(C)c1ncnc(N)n1 306411026 1169479350 /nfs/dbraw/zinc/47/93/50/1169479350.db2.gz TZPONDKPEQFBGL-ZCFIWIBFSA-N 0 0 193.254 0.689 10 0 ACAERN CC(C)[C@@H](C)N(C)c1ncnc(N)n1 306411802 1169479596 /nfs/dbraw/zinc/47/95/96/1169479596.db2.gz XCBCRZZAKBMJQO-SSDOTTSWSA-N 0 0 195.270 0.935 10 0 ACAERN C[S@@](=O)c1ccccc1CC(N)=O 306421154 1169479624 /nfs/dbraw/zinc/47/96/24/1169479624.db2.gz YWYCWEPAHURTQS-CYBMUJFWSA-N 0 0 197.259 0.452 10 0 ACAERN Cn1ncnc1NCc1ccncc1 306434535 1169480326 /nfs/dbraw/zinc/48/03/26/1169480326.db2.gz AAJQHCDRIUAFHP-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN CON(C)c1nccc(C)n1 306458849 1169480993 /nfs/dbraw/zinc/48/09/93/1169480993.db2.gz FWXKHHHGOWCFJL-UHFFFAOYSA-N 0 0 153.185 0.783 10 0 ACAERN CCN1CCN(c2nncs2)CC1 306456262 1169481190 /nfs/dbraw/zinc/48/11/90/1169481190.db2.gz SCPSYNCXBUSGSF-UHFFFAOYSA-N 0 0 198.295 0.680 10 0 ACAERN Cc1cc[n+]([O-])c(N[C@H](C)CCO)c1 306461642 1169481305 /nfs/dbraw/zinc/48/13/05/1169481305.db2.gz GIRBFLQOUKASQD-SECBINFHSA-N 0 0 196.250 0.811 10 0 ACAERN Cc1cc[n+]([O-])c(N[C@@H](C)CCO)c1 306461643 1169481354 /nfs/dbraw/zinc/48/13/54/1169481354.db2.gz GIRBFLQOUKASQD-VIFPVBQESA-N 0 0 196.250 0.811 10 0 ACAERN CCNC(=O)Cc1cncnc1 306456533 1169481573 /nfs/dbraw/zinc/48/15/73/1169481573.db2.gz SRXOIQJFKZYZLV-UHFFFAOYSA-N 0 0 165.196 0.155 10 0 ACAERN C[C@@H](CF)NC(=O)C1=COCCO1 306460962 1169481681 /nfs/dbraw/zinc/48/16/81/1169481681.db2.gz CRFQWFADUNNWPN-LURJTMIESA-N 0 0 189.186 0.349 10 0 ACAERN O=C(C1COC1)N1C2CCC1CC2 306458171 1169481743 /nfs/dbraw/zinc/48/17/43/1169481743.db2.gz XZKWHIVZMKHROY-UHFFFAOYSA-N 0 0 181.235 0.786 10 0 ACAERN c1nocc1CN1CCOCC1 306478992 1169482090 /nfs/dbraw/zinc/48/20/90/1169482090.db2.gz DKFRVYAHRJWGJF-UHFFFAOYSA-N 0 0 168.196 0.507 10 0 ACAERN CSCCNc1ncnc(N)n1 306577958 1169483960 /nfs/dbraw/zinc/48/39/60/1169483960.db2.gz VOJYDGLPJANPEP-UHFFFAOYSA-N 0 0 185.256 0.229 10 0 ACAERN CS(=O)(=O)N[C@H]1C[C@@H]1C1CC1 306600404 1169484483 /nfs/dbraw/zinc/48/44/83/1169484483.db2.gz TWQSIXBADIOMIQ-RQJHMYQMSA-N 0 0 175.253 0.334 10 0 ACAERN CS(=O)(=O)N[C@H]1C[C@H]1C1CC1 306600401 1169484657 /nfs/dbraw/zinc/48/46/57/1169484657.db2.gz TWQSIXBADIOMIQ-BQBZGAKWSA-N 0 0 175.253 0.334 10 0 ACAERN Cc1ccc(-c2noc(CO)n2)nc1 306604710 1169484926 /nfs/dbraw/zinc/48/49/26/1169484926.db2.gz FEFUUIASYYULBP-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN CS(=O)(=O)N[C@@H]1C[C@@H]1C1CC1 306600403 1169484994 /nfs/dbraw/zinc/48/49/94/1169484994.db2.gz TWQSIXBADIOMIQ-RNFRBKRXSA-N 0 0 175.253 0.334 10 0 ACAERN Cn1ncnc1CNc1cccnn1 306604821 1169485037 /nfs/dbraw/zinc/48/50/37/1169485037.db2.gz ZMPQIVAUZJCRKO-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN CC1(NC(=O)Cn2ccnc2)CC1 306691045 1169486080 /nfs/dbraw/zinc/48/60/80/1169486080.db2.gz NGIIFGPEOSLZQV-UHFFFAOYSA-N 0 0 179.223 0.552 10 0 ACAERN C[C@H](O)C(=O)OCCCF 306690364 1169486460 /nfs/dbraw/zinc/48/64/60/1169486460.db2.gz MEYSDZDWNFCWKG-YFKPBYRVSA-N 0 0 150.149 0.270 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N(C)S(C)(=O)=O 306690463 1169487005 /nfs/dbraw/zinc/48/70/05/1169487005.db2.gz PGENRVUHRBFVRH-RITPCOANSA-N 0 0 191.252 0.060 10 0 ACAERN C=CC(=O)NCc1nnc(C)s1 306689889 1169487272 /nfs/dbraw/zinc/48/72/72/1169487272.db2.gz AASJMOOELZVJCW-UHFFFAOYSA-N 0 0 183.236 0.649 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N(C)S(C)(=O)=O 306690466 1169487407 /nfs/dbraw/zinc/48/74/07/1169487407.db2.gz PGENRVUHRBFVRH-WDSKDSINSA-N 0 0 191.252 0.060 10 0 ACAERN C/C=C/C(=O)NN1CCCC1=O 306699635 1169487423 /nfs/dbraw/zinc/48/74/23/1169487423.db2.gz DZUOJUBKSWLDPF-DUXPYHPUSA-N 0 0 168.196 0.216 10 0 ACAERN CC(C)N(C)S(=O)(=O)C(F)F 306688168 1169487522 /nfs/dbraw/zinc/48/75/22/1169487522.db2.gz IXKVHZBMTRCDDG-UHFFFAOYSA-N 0 0 187.211 0.879 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N(C)S(C)(=O)=O 306690461 1169487794 /nfs/dbraw/zinc/48/77/94/1169487794.db2.gz PGENRVUHRBFVRH-NTSWFWBYSA-N 0 0 191.252 0.060 10 0 ACAERN CS(=O)(=O)N[C@@H]1CC12CCCC2 306717202 1169488354 /nfs/dbraw/zinc/48/83/54/1169488354.db2.gz GOOMUEWDQIDSGW-SSDOTTSWSA-N 0 0 189.280 0.868 10 0 ACAERN CN(C)C(=O)c1ncc(Cl)cn1 306716154 1169488577 /nfs/dbraw/zinc/48/85/77/1169488577.db2.gz AVHDGJHVKXMQEG-UHFFFAOYSA-N 0 0 185.614 0.832 10 0 ACAERN CS(=O)(=O)N[C@H]1CC12CCCC2 306717495 1169488677 /nfs/dbraw/zinc/48/86/77/1169488677.db2.gz GOOMUEWDQIDSGW-ZETCQYMHSA-N 0 0 189.280 0.868 10 0 ACAERN CC[C@@H](O)CNc1ccn(C)c(=O)c1 306753094 1169489259 /nfs/dbraw/zinc/48/92/59/1169489259.db2.gz LWHYLEKUAQYTSC-SECBINFHSA-N 0 0 196.250 0.568 10 0 ACAERN CO[C@H](C)C(=O)N1Cc2c[nH]nc2C1 306793319 1169489902 /nfs/dbraw/zinc/48/99/02/1169489902.db2.gz AYVHAFNTUVKERE-ZCFIWIBFSA-N 0 0 195.222 0.287 10 0 ACAERN COCCc1cnc(N)nc1C 306851711 1169490586 /nfs/dbraw/zinc/49/05/86/1169490586.db2.gz QXKCIKWXDPAFKP-UHFFFAOYSA-N 0 0 167.212 0.556 10 0 ACAERN COC(=O)Cc1cncc(F)c1 306887448 1169491456 /nfs/dbraw/zinc/49/14/56/1169491456.db2.gz UNBASLVPXADCSX-UHFFFAOYSA-N 0 0 169.155 0.936 10 0 ACAERN CC(C)(C)[C@H](O)CN1CCC(=O)C1 306888953 1169491899 /nfs/dbraw/zinc/49/18/99/1169491899.db2.gz SKTIGOXJHUDJPT-SECBINFHSA-N 0 0 185.267 0.668 10 0 ACAERN CC(C)(C)[C@@H](O)CN1CCC(=O)C1 306888954 1169492117 /nfs/dbraw/zinc/49/21/17/1169492117.db2.gz SKTIGOXJHUDJPT-VIFPVBQESA-N 0 0 185.267 0.668 10 0 ACAERN O=C(c1cc[nH]c(=O)c1)N1CCOC1 306856251 1169492204 /nfs/dbraw/zinc/49/22/04/1169492204.db2.gz WWWZDDBUPYDDOJ-UHFFFAOYSA-N 0 0 194.190 0.217 10 0 ACAERN NC(=O)c1c(F)ccc2[nH]cnc12 306908891 1169492649 /nfs/dbraw/zinc/49/26/49/1169492649.db2.gz GXYGYMANRNLSAJ-UHFFFAOYSA-N 0 0 179.154 0.801 10 0 ACAERN CCN(C)C(=O)c1ccc[n+]([O-])c1 306919630 1169492968 /nfs/dbraw/zinc/49/29/68/1169492968.db2.gz DYSOIRDFBGDMNR-UHFFFAOYSA-N 0 0 180.207 0.412 10 0 ACAERN Cn1nncc1CN1CCC1 306922793 1169493135 /nfs/dbraw/zinc/49/31/35/1169493135.db2.gz WZTDYPOSSBKVRG-UHFFFAOYSA-N 0 0 152.201 0.021 10 0 ACAERN CC1CC(NS(=O)(=O)C(F)F)C1 306924091 1169493561 /nfs/dbraw/zinc/49/35/61/1169493561.db2.gz IDQQLBCYWRZOFS-UHFFFAOYSA-N 0 0 199.222 0.927 10 0 ACAERN CC(=O)NCCc1cnn(C)c1C 306948003 1169494356 /nfs/dbraw/zinc/49/43/56/1169494356.db2.gz RLQFKHBKFFRRGM-UHFFFAOYSA-N 0 0 181.239 0.407 10 0 ACAERN C[C@@H]1CN(c2nncs2)C[C@H]1O 306950872 1169494387 /nfs/dbraw/zinc/49/43/87/1169494387.db2.gz CZXAHFGTKDCWDH-PHDIDXHHSA-N 0 0 185.252 0.355 10 0 ACAERN COc1nccnc1NCC(C)(C)O 306947543 1169494710 /nfs/dbraw/zinc/49/47/10/1169494710.db2.gz PYHMXWAFPDXLCW-UHFFFAOYSA-N 0 0 197.238 0.668 10 0 ACAERN CC(C)(C)ONC(=O)[C@@H]1[C@H]2COC[C@H]21 306947359 1169494742 /nfs/dbraw/zinc/49/47/42/1169494742.db2.gz PHHTXJZWLXTGOP-JIGDXULJSA-N 0 0 199.250 0.725 10 0 ACAERN C[C@@]1(CO)CCN(c2ccncn2)C1 306947902 1169494829 /nfs/dbraw/zinc/49/48/29/1169494829.db2.gz RDPHZRJCPSZIDS-SNVBAGLBSA-N 0 0 193.250 0.685 10 0 ACAERN CC[C@@H](Nc1nc(C)no1)[C@@H](C)O 306952204 1169494946 /nfs/dbraw/zinc/49/49/46/1169494946.db2.gz DYSGENGYLYSBNB-IYSWYEEDSA-N 0 0 185.227 0.949 10 0 ACAERN C/C=C(/C)C(=O)N(C)S(C)(=O)=O 306953333 1169494953 /nfs/dbraw/zinc/49/49/53/1169494953.db2.gz HZJAYMYBPYFQDY-WAYWQWQTSA-N 0 0 191.252 0.371 10 0 ACAERN CNC(=O)N(C)Cc1cnccn1 306953689 1169495014 /nfs/dbraw/zinc/49/50/14/1169495014.db2.gz IPGVIJPNRTYCIX-UHFFFAOYSA-N 0 0 180.211 0.248 10 0 ACAERN CC(C)NC(=O)NC1CN(C(C)C)C1 306946834 1169495079 /nfs/dbraw/zinc/49/50/79/1169495079.db2.gz NRXTWKDWYAHSRW-UHFFFAOYSA-N 0 0 199.298 0.787 10 0 ACAERN C=CC(=O)N1CCOC[C@H](C)C1 306940343 1169495093 /nfs/dbraw/zinc/49/50/93/1169495093.db2.gz BTZXKVWMGSRIHC-MRVPVSSYSA-N 0 0 169.224 0.667 10 0 ACAERN CONC(=O)C[C@@H]1CCCC[C@H]1O 306967479 1169495102 /nfs/dbraw/zinc/49/51/02/1169495102.db2.gz MZMZPFXJSIIRHO-JGVFFNPUSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@@]1(CO)CCN(Cc2ncc[nH]2)C1 306954680 1169495115 /nfs/dbraw/zinc/49/51/15/1169495115.db2.gz ORQRPNMSGBEIGN-SNVBAGLBSA-N 0 0 195.266 0.614 10 0 ACAERN C[C@H]1CN(c2nncs2)C[C@H]1O 306950870 1169495125 /nfs/dbraw/zinc/49/51/25/1169495125.db2.gz CZXAHFGTKDCWDH-NTSWFWBYSA-N 0 0 185.252 0.355 10 0 ACAERN C[C@]1(CO)CCN(c2ccncn2)C1 306947901 1169495225 /nfs/dbraw/zinc/49/52/25/1169495225.db2.gz RDPHZRJCPSZIDS-JTQLQIEISA-N 0 0 193.250 0.685 10 0 ACAERN NC(=O)[C@H]1C[C@@H]1C(F)F 306942406 1169495314 /nfs/dbraw/zinc/49/53/14/1169495314.db2.gz IKGQWOPEBGEFJH-HRFVKAFMSA-N 0 0 135.113 0.373 10 0 ACAERN CC[C@@H](Nc1nc(C)no1)[C@H](C)O 306952201 1169495401 /nfs/dbraw/zinc/49/54/01/1169495401.db2.gz DYSGENGYLYSBNB-CAHLUQPWSA-N 0 0 185.227 0.949 10 0 ACAERN Cc1nnc(C2(C)COC2)o1 306963364 1169495405 /nfs/dbraw/zinc/49/54/05/1169495405.db2.gz LGXGZRRUQSFMKT-UHFFFAOYSA-N 0 0 154.169 0.666 10 0 ACAERN C[C@@H]1CN(c2nncs2)C[C@@H]1O 306950873 1169495463 /nfs/dbraw/zinc/49/54/63/1169495463.db2.gz CZXAHFGTKDCWDH-RITPCOANSA-N 0 0 185.252 0.355 10 0 ACAERN CCc1nnc(Cc2cc[nH]n2)o1 306959610 1169495468 /nfs/dbraw/zinc/49/54/68/1169495468.db2.gz XZRMNVVAKNLSGD-UHFFFAOYSA-N 0 0 178.195 0.946 10 0 ACAERN c1cnc(N2CC3(CCO3)C2)nc1 306961788 1169495520 /nfs/dbraw/zinc/49/55/20/1169495520.db2.gz JKVMSNYTQTUHIU-UHFFFAOYSA-N 0 0 177.207 0.456 10 0 ACAERN Cc1nccc(C(=O)NOC(C)C)n1 306967326 1169495680 /nfs/dbraw/zinc/49/56/80/1169495680.db2.gz GLGGWZQRZBQSCT-UHFFFAOYSA-N 0 0 195.222 0.855 10 0 ACAERN CC[C@H](Nc1nc(C)no1)[C@H](C)O 306952203 1169496012 /nfs/dbraw/zinc/49/60/12/1169496012.db2.gz DYSGENGYLYSBNB-FSPLSTOPSA-N 0 0 185.227 0.949 10 0 ACAERN C=CC(=O)N1CCOC[C@@H](C)C1 306940344 1169496331 /nfs/dbraw/zinc/49/63/31/1169496331.db2.gz BTZXKVWMGSRIHC-QMMMGPOBSA-N 0 0 169.224 0.667 10 0 ACAERN CN(C)c1cncc(N2CCC2)n1 306967220 1169496323 /nfs/dbraw/zinc/49/63/23/1169496323.db2.gz PKVZGEIYBRABBM-UHFFFAOYSA-N 0 0 178.239 0.753 10 0 ACAERN C[C@]1(CO)CCN(Cc2ncc[nH]2)C1 306954679 1169496410 /nfs/dbraw/zinc/49/64/10/1169496410.db2.gz ORQRPNMSGBEIGN-JTQLQIEISA-N 0 0 195.266 0.614 10 0 ACAERN CC[C@H](Nc1nc(C)no1)[C@@H](C)O 306952207 1169496649 /nfs/dbraw/zinc/49/66/49/1169496649.db2.gz DYSGENGYLYSBNB-VDTYLAMSSA-N 0 0 185.227 0.949 10 0 ACAERN Cn1cnc(CNc2ccnn2C)c1 306946836 1169496662 /nfs/dbraw/zinc/49/66/62/1169496662.db2.gz NSAYVFQXZOQSJR-UHFFFAOYSA-N 0 0 191.238 0.766 10 0 ACAERN C[C@H]1CN(c2nncs2)C[C@@H]1O 306950875 1169496668 /nfs/dbraw/zinc/49/66/68/1169496668.db2.gz CZXAHFGTKDCWDH-WDSKDSINSA-N 0 0 185.252 0.355 10 0 ACAERN COC(=O)N1C[C@H](F)C[C@H]1CO 306962897 1169496836 /nfs/dbraw/zinc/49/68/36/1169496836.db2.gz KWHKEDAIZCJZED-RITPCOANSA-N 0 0 177.175 0.158 10 0 ACAERN CON(C)C(=O)c1ccc(C)nn1 307023176 1169497794 /nfs/dbraw/zinc/49/77/94/1169497794.db2.gz FUYWOTTZKYVTFR-UHFFFAOYSA-N 0 0 181.195 0.418 10 0 ACAERN Cc1noc(NCc2cnn(C)n2)n1 307025449 1169498044 /nfs/dbraw/zinc/49/80/44/1169498044.db2.gz XDAUISJJDBDCSU-UHFFFAOYSA-N 0 0 194.198 0.119 10 0 ACAERN CC(C)N1CC(Nc2cnccn2)C1 307063036 1169498934 /nfs/dbraw/zinc/49/89/34/1169498934.db2.gz GTTFUVSGCWXUPN-UHFFFAOYSA-N 0 0 192.266 0.981 10 0 ACAERN C[C@@H](O)CCNc1ncc(O)cn1 307062469 1169499217 /nfs/dbraw/zinc/49/92/17/1169499217.db2.gz OZVGWCBCUBUUCU-ZCFIWIBFSA-N 0 0 183.211 0.365 10 0 ACAERN C[C@@H]1CCN(c2ncnc(N)n2)[C@@H]1C 307062493 1169499257 /nfs/dbraw/zinc/49/92/57/1169499257.db2.gz GFBQDRPGTMNLJS-RNFRBKRXSA-N 0 0 193.254 0.689 10 0 ACAERN CC(C)[C@@H](O)CN1CCC(=O)C1 307064601 1169499323 /nfs/dbraw/zinc/49/93/23/1169499323.db2.gz QGOIVEGQHSCAPF-VIFPVBQESA-N 0 0 171.240 0.278 10 0 ACAERN Cc1cnc(NCCC(N)=O)nc1C 307061674 1169499361 /nfs/dbraw/zinc/49/93/61/1169499361.db2.gz FNAKRUXHLBSVLL-UHFFFAOYSA-N 0 0 194.238 0.381 10 0 ACAERN CN(CC(C)(C)C)c1ncnc(N)n1 307061810 1169499486 /nfs/dbraw/zinc/49/94/86/1169499486.db2.gz LRVLGSJZFRKSHP-UHFFFAOYSA-N 0 0 195.270 0.936 10 0 ACAERN C[C@H]1CCN(c2ncnc(N)n2)[C@@H]1C 307062492 1169499627 /nfs/dbraw/zinc/49/96/27/1169499627.db2.gz GFBQDRPGTMNLJS-NKWVEPMBSA-N 0 0 193.254 0.689 10 0 ACAERN CC(C)[C@H](O)CN1CCC(=O)C1 307064600 1169499661 /nfs/dbraw/zinc/49/96/61/1169499661.db2.gz QGOIVEGQHSCAPF-SECBINFHSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@H]1CCN(c2ncnc(N)n2)[C@H]1C 307062491 1169499814 /nfs/dbraw/zinc/49/98/14/1169499814.db2.gz GFBQDRPGTMNLJS-BQBZGAKWSA-N 0 0 193.254 0.689 10 0 ACAERN C[C@H]1[C@H](C)CCN1c1ncnc(N)n1 307062494 1169499913 /nfs/dbraw/zinc/49/99/13/1169499913.db2.gz GFBQDRPGTMNLJS-RQJHMYQMSA-N 0 0 193.254 0.689 10 0 ACAERN Cc1nccc(CN2CCC2)n1 307081429 1169500327 /nfs/dbraw/zinc/50/03/27/1169500327.db2.gz SZVAMNCLTHPPDE-UHFFFAOYSA-N 0 0 163.224 0.991 10 0 ACAERN C[C@H](O)CNc1nccnc1N(C)C 307082714 1169500883 /nfs/dbraw/zinc/50/08/83/1169500883.db2.gz JWZIWNXLKKUXEH-ZETCQYMHSA-N 0 0 196.254 0.335 10 0 ACAERN CC(C)N(C)C(=O)c1cncnc1N 307096128 1169502091 /nfs/dbraw/zinc/50/20/91/1169502091.db2.gz PEADVXOKGJZNCJ-UHFFFAOYSA-N 0 0 194.238 0.539 10 0 ACAERN OC[C@H]1CCN(Cc2cocn2)C1 307084452 1169502743 /nfs/dbraw/zinc/50/27/43/1169502743.db2.gz LLNMZVVJIQSTMC-QMMMGPOBSA-N 0 0 182.223 0.489 10 0 ACAERN c1cnnc(NCCn2cnnc2)c1 307077439 1169502879 /nfs/dbraw/zinc/50/28/79/1169502879.db2.gz PNDGBLZLPDGFAQ-UHFFFAOYSA-N 0 0 190.210 0.180 10 0 ACAERN CN(C#N)C(=O)C1CCC1 307098521 1169502885 /nfs/dbraw/zinc/50/28/85/1169502885.db2.gz DYBJBWYMWJPYPT-UHFFFAOYSA-N 0 0 138.170 0.726 10 0 ACAERN O=C([C@@H]1CCO1)N1CCCCO1 307078571 1169502920 /nfs/dbraw/zinc/50/29/20/1169502920.db2.gz GZEAYAHLJQKGGR-ZETCQYMHSA-N 0 0 171.196 0.329 10 0 ACAERN COC(=O)Nc1cnc(OC)nc1 307078908 1169503235 /nfs/dbraw/zinc/50/32/35/1169503235.db2.gz NCWQPAWAZZEGAX-UHFFFAOYSA-N 0 0 183.167 0.664 10 0 ACAERN O=C([C@H]1CCO1)N1CCCCO1 307078570 1169503410 /nfs/dbraw/zinc/50/34/10/1169503410.db2.gz GZEAYAHLJQKGGR-SSDOTTSWSA-N 0 0 171.196 0.329 10 0 ACAERN CCNC(=O)Cc1cccnc1N 307101509 1169504048 /nfs/dbraw/zinc/50/40/48/1169504048.db2.gz VDRKIAWEXBMRJG-UHFFFAOYSA-N 0 0 179.223 0.342 10 0 ACAERN Cn1nncc1CN1CCCCO1 307207216 1169506547 /nfs/dbraw/zinc/50/65/47/1169506547.db2.gz MDHCFGNWRFPHFD-UHFFFAOYSA-N 0 0 182.227 0.343 10 0 ACAERN O=C(N[C@@H]1CCC[C@@H]1O)c1ccc[nH]1 307157944 1169504962 /nfs/dbraw/zinc/50/49/62/1169504962.db2.gz RPHIHPBTSOCXGH-APPZFPTMSA-N 0 0 194.234 0.658 10 0 ACAERN Cc1ncccc1CN1CC(O)C1 307158048 1169505087 /nfs/dbraw/zinc/50/50/87/1169505087.db2.gz AIBWCVKWMVWGLI-UHFFFAOYSA-N 0 0 178.235 0.567 10 0 ACAERN CCN(C)Cc1ncccn1 307158141 1169505509 /nfs/dbraw/zinc/50/55/09/1169505509.db2.gz ZCRGDFZTLMFWFU-UHFFFAOYSA-N 0 0 151.213 0.928 10 0 ACAERN CCCS(=O)(=O)N1CCC(=O)C1 307161543 1169505550 /nfs/dbraw/zinc/50/55/50/1169505550.db2.gz GJXDJGQIHXZYJM-UHFFFAOYSA-N 0 0 191.252 0.001 10 0 ACAERN O[C@H]1COCCN(Cc2ccoc2)C1 307197253 1169506281 /nfs/dbraw/zinc/50/62/81/1169506281.db2.gz REPRADTZKYCYOB-SNVBAGLBSA-N 0 0 197.234 0.473 10 0 ACAERN CC(C)[C@@H](C)NC(=O)[C@H]1CCO1 307210817 1169506567 /nfs/dbraw/zinc/50/65/67/1169506567.db2.gz RNMJXNSACSKUKA-HTQZYQBOSA-N 0 0 171.240 0.936 10 0 ACAERN CC(C)[C@H](C)NC(=O)[C@@H]1CCO1 307210820 1169506923 /nfs/dbraw/zinc/50/69/23/1169506923.db2.gz RNMJXNSACSKUKA-YUMQZZPRSA-N 0 0 171.240 0.936 10 0 ACAERN O=C1CC[C@@H](CNc2cncnc2)N1 307202141 1169506944 /nfs/dbraw/zinc/50/69/44/1169506944.db2.gz DNGRFJYKGYOBFZ-ZETCQYMHSA-N 0 0 192.222 0.167 10 0 ACAERN CC(=O)N1CCO[C@]2(CCOC2)C1 307198001 1169507068 /nfs/dbraw/zinc/50/70/68/1169507068.db2.gz XDSXOGXUUDXNCT-SECBINFHSA-N 0 0 185.223 0.024 10 0 ACAERN O=c1cnccn1CC(F)(F)F 307193884 1169507175 /nfs/dbraw/zinc/50/71/75/1169507175.db2.gz HPJUCLONAGIUOX-UHFFFAOYSA-N 0 0 178.113 0.806 10 0 ACAERN CC[C@@H]1CN(c2nncs2)C[C@@H]1O 307207079 1169507257 /nfs/dbraw/zinc/50/72/57/1169507257.db2.gz JBFSLLFMZIOKEG-RQJHMYQMSA-N 0 0 199.279 0.745 10 0 ACAERN CS(=O)(=O)c1ccc2n[nH]nc2c1 307213054 1169507322 /nfs/dbraw/zinc/50/73/22/1169507322.db2.gz PUKOIPLKJPZWQA-UHFFFAOYSA-N 0 0 197.219 0.361 10 0 ACAERN O=C1CC[C@H](CNc2cncnc2)N1 307202140 1169507381 /nfs/dbraw/zinc/50/73/81/1169507381.db2.gz DNGRFJYKGYOBFZ-SSDOTTSWSA-N 0 0 192.222 0.167 10 0 ACAERN CC[C@H]1CN(c2nncs2)C[C@H]1O 307207077 1169507646 /nfs/dbraw/zinc/50/76/46/1169507646.db2.gz JBFSLLFMZIOKEG-NKWVEPMBSA-N 0 0 199.279 0.745 10 0 ACAERN O[C@@H]1COCCN(Cc2ccoc2)C1 307197252 1169507738 /nfs/dbraw/zinc/50/77/38/1169507738.db2.gz REPRADTZKYCYOB-JTQLQIEISA-N 0 0 197.234 0.473 10 0 ACAERN CN1CC(NC(=O)c2cscn2)C1 307199058 1169507859 /nfs/dbraw/zinc/50/78/59/1169507859.db2.gz ZEULODRDNXHAKI-UHFFFAOYSA-N 0 0 197.263 0.187 10 0 ACAERN CC(C)[C@@H](C)NC(=O)[C@@H]1CCO1 307210819 1169508140 /nfs/dbraw/zinc/50/81/40/1169508140.db2.gz RNMJXNSACSKUKA-SFYZADRCSA-N 0 0 171.240 0.936 10 0 ACAERN CC[C@H]1CN(c2nncs2)C[C@@H]1O 307207076 1169508353 /nfs/dbraw/zinc/50/83/53/1169508353.db2.gz JBFSLLFMZIOKEG-BQBZGAKWSA-N 0 0 199.279 0.745 10 0 ACAERN O=C(c1nccs1)N1CC(CO)C1 307211743 1169508403 /nfs/dbraw/zinc/50/84/03/1169508403.db2.gz UBLXZMVKSFSUCW-UHFFFAOYSA-N 0 0 198.247 0.207 10 0 ACAERN COC1CN(C(=S)NC2CC2)C1 307207554 1169508597 /nfs/dbraw/zinc/50/85/97/1169508597.db2.gz MSAIHOWPLOUBCR-UHFFFAOYSA-N 0 0 186.280 0.354 10 0 ACAERN CC(C)[C@H](C)NC(=O)[C@H]1CCO1 307210818 1169508610 /nfs/dbraw/zinc/50/86/10/1169508610.db2.gz RNMJXNSACSKUKA-JGVFFNPUSA-N 0 0 171.240 0.936 10 0 ACAERN CC(=O)N1CCO[C@@]2(CCOC2)C1 307198002 1169509123 /nfs/dbraw/zinc/50/91/23/1169509123.db2.gz XDSXOGXUUDXNCT-VIFPVBQESA-N 0 0 185.223 0.024 10 0 ACAERN CC[C@@H]1CN(c2nncs2)C[C@H]1O 307207078 1169509270 /nfs/dbraw/zinc/50/92/70/1169509270.db2.gz JBFSLLFMZIOKEG-RNFRBKRXSA-N 0 0 199.279 0.745 10 0 ACAERN CC[C@@](C)(O)CNc1ncnc(N)n1 307235579 1169510049 /nfs/dbraw/zinc/51/00/49/1169510049.db2.gz GFWGDMDPDQEAQF-MRVPVSSYSA-N 0 0 197.242 0.027 10 0 ACAERN C[C@@H]1[C@H](CO)CCN1C(=O)NC1CC1 307222050 1169510325 /nfs/dbraw/zinc/51/03/25/1169510325.db2.gz JDMPCEVACAKYQW-SFYZADRCSA-N 0 0 198.266 0.561 10 0 ACAERN CC1(C)CN(c2nncs2)C[C@@H]1O 307248789 1169510634 /nfs/dbraw/zinc/51/06/34/1169510634.db2.gz IFUFDYYOFUUDHC-LURJTMIESA-N 0 0 199.279 0.745 10 0 ACAERN CC[C@](C)(O)CNc1ncnc(N)n1 307235581 1169510686 /nfs/dbraw/zinc/51/06/86/1169510686.db2.gz GFWGDMDPDQEAQF-QMMMGPOBSA-N 0 0 197.242 0.027 10 0 ACAERN CNC(=O)c1cc(CN(C)C)on1 307233307 1169511555 /nfs/dbraw/zinc/51/15/55/1169511555.db2.gz DGYYFNTXBLJGKV-UHFFFAOYSA-N 0 0 183.211 0.096 10 0 ACAERN CC(=O)NOC1CCC1 307224061 1169511568 /nfs/dbraw/zinc/51/15/68/1169511568.db2.gz RYUSVNCCEKKYES-UHFFFAOYSA-N 0 0 129.159 0.607 10 0 ACAERN CO[C@@H]1CN(C(=O)C2CCC2)C[C@H]1O 307217745 1169511651 /nfs/dbraw/zinc/51/16/51/1169511651.db2.gz GCMMFSOHMBKNQW-RKDXNWHRSA-N 0 0 199.250 0.005 10 0 ACAERN Cc1cc(OCCO)nn1C 307245421 1169511810 /nfs/dbraw/zinc/51/18/10/1169511810.db2.gz VYTHZMRVBGJHFY-UHFFFAOYSA-N 0 0 156.185 0.100 10 0 ACAERN CCS(=O)(=O)N1CCC2(CC2)C1 307227993 1169511848 /nfs/dbraw/zinc/51/18/48/1169511848.db2.gz GTDMCHDUIBBAGU-UHFFFAOYSA-N 0 0 189.280 0.822 10 0 ACAERN CCC(=O)N1CCC[C@H](O)[C@@H]1C 307216882 1169511865 /nfs/dbraw/zinc/51/18/65/1169511865.db2.gz MFUDMPNPUGXWER-YUMQZZPRSA-N 0 0 171.240 0.768 10 0 ACAERN O=c1cc(C2CC2)ncn1CCO 307223500 1169512041 /nfs/dbraw/zinc/51/20/41/1169512041.db2.gz KGEZUQHABNONTF-UHFFFAOYSA-N 0 0 180.207 0.113 10 0 ACAERN CC1(C)CN(c2nncs2)C[C@H]1O 307248790 1169512123 /nfs/dbraw/zinc/51/21/23/1169512123.db2.gz IFUFDYYOFUUDHC-ZCFIWIBFSA-N 0 0 199.279 0.745 10 0 ACAERN C=CC(=O)NCc1cc(C)nn1C 307219653 1169512190 /nfs/dbraw/zinc/51/21/90/1169512190.db2.gz HEZYTFKSWMJBEQ-UHFFFAOYSA-N 0 0 179.223 0.531 10 0 ACAERN Cc1nnc(-c2ncc[nH]2)o1 307298188 1169513312 /nfs/dbraw/zinc/51/33/12/1169513312.db2.gz WCFABLMNCQDOTD-UHFFFAOYSA-N 0 0 150.141 0.768 10 0 ACAERN CC1(C)CN(S(=O)(=O)C(F)F)C1 307297780 1169513615 /nfs/dbraw/zinc/51/36/15/1169513615.db2.gz SLZXIZNQKQSLSJ-UHFFFAOYSA-N 0 0 199.222 0.881 10 0 ACAERN Cc1noc(N2CCO[C@H](C)C2)n1 307295950 1169513686 /nfs/dbraw/zinc/51/36/86/1169513686.db2.gz QEAHFVOFQIGCNF-ZCFIWIBFSA-N 0 0 183.211 0.603 10 0 ACAERN Cc1noc(N2CCO[C@@H](C)C2)n1 307295948 1169513815 /nfs/dbraw/zinc/51/38/15/1169513815.db2.gz QEAHFVOFQIGCNF-LURJTMIESA-N 0 0 183.211 0.603 10 0 ACAERN C[C@@H]([C@@H](C)O)n1nnc(C2CC2)n1 307330979 1169514431 /nfs/dbraw/zinc/51/44/31/1169514431.db2.gz YTAFOEYNUMJLIR-NTSWFWBYSA-N 0 0 182.227 0.492 10 0 ACAERN Nc1ccc(F)cc1CN1CC(O)C1 307327094 1169514574 /nfs/dbraw/zinc/51/45/74/1169514574.db2.gz JIWNHFUUFOGXKL-UHFFFAOYSA-N 0 0 196.225 0.584 10 0 ACAERN CN(C(=O)C1CC1)c1ccnn1C 307332375 1169514702 /nfs/dbraw/zinc/51/47/02/1169514702.db2.gz PUJXENLLPDINOB-UHFFFAOYSA-N 0 0 179.223 0.793 10 0 ACAERN O=C(C1CC1)N1CC=CC1 307321720 1169514742 /nfs/dbraw/zinc/51/47/42/1169514742.db2.gz QTBHYTZYJDRDPI-UHFFFAOYSA-N 0 0 137.182 0.795 10 0 ACAERN CC(C)S(=O)(=O)NCCF 307323734 1169514927 /nfs/dbraw/zinc/51/49/27/1169514927.db2.gz JGHVEFHIGOSGGK-UHFFFAOYSA-N 0 0 169.221 0.284 10 0 ACAERN CO[C@@H](C)CNc1cncnc1 307326505 1169514952 /nfs/dbraw/zinc/51/49/52/1169514952.db2.gz HWCXCJTUURQIRC-ZETCQYMHSA-N 0 0 167.212 0.923 10 0 ACAERN Cc1ncc(CNc2cnnn2C)o1 307327542 1169515145 /nfs/dbraw/zinc/51/51/45/1169515145.db2.gz VAJSTAJHWVBKNF-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN C[C@H](O)[C@H](C)n1nnc(C2CC2)n1 307330982 1169515312 /nfs/dbraw/zinc/51/53/12/1169515312.db2.gz YTAFOEYNUMJLIR-WDSKDSINSA-N 0 0 182.227 0.492 10 0 ACAERN O=C1CC[C@H](CNc2cccnc2)N1 307336750 1169515399 /nfs/dbraw/zinc/51/53/99/1169515399.db2.gz SKMYJLOAFJCVLI-SECBINFHSA-N 0 0 191.234 0.772 10 0 ACAERN C[C@@H](O)[C@@H](C)n1nnc(C2CC2)n1 307330980 1169515472 /nfs/dbraw/zinc/51/54/72/1169515472.db2.gz YTAFOEYNUMJLIR-PHDIDXHHSA-N 0 0 182.227 0.492 10 0 ACAERN C[C@H](O)[C@@H](C)n1nnc(C2CC2)n1 307330981 1169515485 /nfs/dbraw/zinc/51/54/85/1169515485.db2.gz YTAFOEYNUMJLIR-RITPCOANSA-N 0 0 182.227 0.492 10 0 ACAERN O=C1CC[C@@H](CNc2cccnc2)N1 307336753 1169515633 /nfs/dbraw/zinc/51/56/33/1169515633.db2.gz SKMYJLOAFJCVLI-VIFPVBQESA-N 0 0 191.234 0.772 10 0 ACAERN c1cc(CN2CCO[C@@H]3C[C@@H]32)c[nH]1 307353740 1169515884 /nfs/dbraw/zinc/51/58/84/1169515884.db2.gz CWICZQNFYGEEFZ-VHSXEESVSA-N 0 0 178.235 0.988 10 0 ACAERN C[C@@H](N[C@H]1CCOC1)c1csnn1 307364440 1169516207 /nfs/dbraw/zinc/51/62/07/1169516207.db2.gz KCPMLMRVHOVOCO-RQJHMYQMSA-N 0 0 199.279 0.978 10 0 ACAERN C[C@H](N[C@H]1CCOC1)c1csnn1 307364435 1169516256 /nfs/dbraw/zinc/51/62/56/1169516256.db2.gz KCPMLMRVHOVOCO-BQBZGAKWSA-N 0 0 199.279 0.978 10 0 ACAERN CC(=O)N1CCC[C@H](O)[C@@H]1C 307364595 1169516549 /nfs/dbraw/zinc/51/65/49/1169516549.db2.gz IRLQAFLHPBTYNL-XPUUQOCRSA-N 0 0 157.213 0.378 10 0 ACAERN COC(=O)N[C@@H]1CCNC(=O)CC1 307355350 1169516558 /nfs/dbraw/zinc/51/65/58/1169516558.db2.gz YHZOMZVQPLRZKS-LURJTMIESA-N 0 0 186.211 0.011 10 0 ACAERN Cc1noc(NCCc2cn[nH]c2)n1 307353789 1169516625 /nfs/dbraw/zinc/51/66/25/1169516625.db2.gz DABAQIBWQFILKD-UHFFFAOYSA-N 0 0 193.210 0.756 10 0 ACAERN c1ncc(CN2CCC2)cn1 307362386 1169516631 /nfs/dbraw/zinc/51/66/31/1169516631.db2.gz ILAVEGVTDHKTQD-UHFFFAOYSA-N 0 0 149.197 0.682 10 0 ACAERN COc1ncnc(N(C)C)c1C 307364171 1169516641 /nfs/dbraw/zinc/51/66/41/1169516641.db2.gz KNBIQNIHUWXASL-UHFFFAOYSA-N 0 0 167.212 0.860 10 0 ACAERN c1cc(CN2CCO[C@H]3C[C@H]32)c[nH]1 307353741 1169516699 /nfs/dbraw/zinc/51/66/99/1169516699.db2.gz CWICZQNFYGEEFZ-ZJUUUORDSA-N 0 0 178.235 0.988 10 0 ACAERN Cn1nncc1NC[C@H](O)C(C)(C)C 307360615 1169516720 /nfs/dbraw/zinc/51/67/20/1169516720.db2.gz GCWKUIGDCAMRCA-ZETCQYMHSA-N 0 0 198.270 0.634 10 0 ACAERN C[C@@H](N[C@@H]1CCOC1)c1csnn1 307364438 1169516795 /nfs/dbraw/zinc/51/67/95/1169516795.db2.gz KCPMLMRVHOVOCO-RNFRBKRXSA-N 0 0 199.279 0.978 10 0 ACAERN CCCNC(=O)N1CCC(=O)C1 307360228 1169516809 /nfs/dbraw/zinc/51/68/09/1169516809.db2.gz GFNZZUXFQUGIDA-UHFFFAOYSA-N 0 0 170.212 0.381 10 0 ACAERN CCNS(=O)(=O)c1nccs1 307378167 1169516857 /nfs/dbraw/zinc/51/68/57/1169516857.db2.gz COPNMBHHVYOAFS-UHFFFAOYSA-N 0 0 192.265 0.441 10 0 ACAERN COC(=O)Nc1cnn(CCO)c1 307367320 1169516906 /nfs/dbraw/zinc/51/69/06/1169516906.db2.gz LXMCXDSRTHZBMO-UHFFFAOYSA-N 0 0 185.183 0.054 10 0 ACAERN C[C@H](N[C@@H]1CCOC1)c1csnn1 307364436 1169517371 /nfs/dbraw/zinc/51/73/71/1169517371.db2.gz KCPMLMRVHOVOCO-NKWVEPMBSA-N 0 0 199.279 0.978 10 0 ACAERN Cn1nncc1NC[C@@H](O)C(C)(C)C 307360613 1169517471 /nfs/dbraw/zinc/51/74/71/1169517471.db2.gz GCWKUIGDCAMRCA-SSDOTTSWSA-N 0 0 198.270 0.634 10 0 ACAERN CC(C)N1CC(Nc2ccncn2)C1 307365013 1169517952 /nfs/dbraw/zinc/51/79/52/1169517952.db2.gz JCQMFBJDNKSSLG-UHFFFAOYSA-N 0 0 192.266 0.981 10 0 ACAERN O=C(N[C@@H]1CCC[C@@H]1O)c1cnc[nH]1 307375437 1169517972 /nfs/dbraw/zinc/51/79/72/1169517972.db2.gz ZJQDRQMQWYDUGH-SVRRBLITSA-N 0 0 195.222 0.053 10 0 ACAERN COC(=O)N[C@H]1CCNC(=O)CC1 307355352 1169518111 /nfs/dbraw/zinc/51/81/11/1169518111.db2.gz YHZOMZVQPLRZKS-ZCFIWIBFSA-N 0 0 186.211 0.011 10 0 ACAERN Cc1cc(C(N)=O)sc1C=O 307353845 1169518242 /nfs/dbraw/zinc/51/82/42/1169518242.db2.gz DFBIZWJBYNTFMH-UHFFFAOYSA-N 0 0 169.205 0.968 10 0 ACAERN CC1CCC([NH2+][C@@H]2CO[N-]C2=O)CC1 307355513 1169518342 /nfs/dbraw/zinc/51/83/42/1169518342.db2.gz UJHQSTKRWMYWKA-AMDVSUOASA-N 0 0 198.266 0.585 10 0 ACAERN C[C@@H](C[C@@H](C)O)Nc1ncnc(N)n1 307421585 1169518759 /nfs/dbraw/zinc/51/87/59/1169518759.db2.gz RSQAWENMRFVTQI-NTSWFWBYSA-N 0 0 197.242 0.025 10 0 ACAERN C[C@H](O)C[C@H](C)Nc1ncnc(N)n1 307421588 1169519657 /nfs/dbraw/zinc/51/96/57/1169519657.db2.gz RSQAWENMRFVTQI-WDSKDSINSA-N 0 0 197.242 0.025 10 0 ACAERN COC(=O)Cc1cnc(N)c(F)c1 307414617 1169519906 /nfs/dbraw/zinc/51/99/06/1169519906.db2.gz WGLMOLBJRRRNJA-UHFFFAOYSA-N 0 0 184.170 0.518 10 0 ACAERN CSCCOC(=O)[C@H](C)O 307410624 1169519968 /nfs/dbraw/zinc/51/99/68/1169519968.db2.gz GTZPHMZPOSSKEI-YFKPBYRVSA-N 0 0 164.226 0.273 10 0 ACAERN CC(=O)N(C)C1CCS(=O)CC1 307389913 1169519978 /nfs/dbraw/zinc/51/99/78/1169519978.db2.gz AFURJNJKJZZWRZ-UHFFFAOYSA-N 0 0 189.280 0.376 10 0 ACAERN C[C@H](O)C[C@@H](C)Nc1ncnc(N)n1 307421587 1169520025 /nfs/dbraw/zinc/52/00/25/1169520025.db2.gz RSQAWENMRFVTQI-RITPCOANSA-N 0 0 197.242 0.025 10 0 ACAERN CC(C)OCn1cncn1 307408868 1169520098 /nfs/dbraw/zinc/52/00/98/1169520098.db2.gz FOJIIYDRTHHVEQ-UHFFFAOYSA-N 0 0 141.174 0.661 10 0 ACAERN C[C@@H](O)C[C@@H](C)Nc1ncnc(N)n1 307421586 1169520465 /nfs/dbraw/zinc/52/04/65/1169520465.db2.gz RSQAWENMRFVTQI-PHDIDXHHSA-N 0 0 197.242 0.025 10 0 ACAERN C[C@@H]1C[C@H]1NS(=O)(=O)C(F)F 307436356 1169521866 /nfs/dbraw/zinc/52/18/66/1169521866.db2.gz LEUJGDCOERKJGM-QWWZWVQMSA-N 0 0 185.195 0.537 10 0 ACAERN CCS(=O)(=O)Cc1ncccn1 307439540 1169521954 /nfs/dbraw/zinc/52/19/54/1169521954.db2.gz WVYDBAIKUDWTGK-UHFFFAOYSA-N 0 0 186.236 0.411 10 0 ACAERN CC[C@H](C)S(=O)(=O)N1CCCO1 307441068 1169521967 /nfs/dbraw/zinc/52/19/67/1169521967.db2.gz ZNSFAJUIYGBKGZ-ZETCQYMHSA-N 0 0 193.268 0.752 10 0 ACAERN OCc1cc(Br)ncn1 307440147 1169522133 /nfs/dbraw/zinc/52/21/33/1169522133.db2.gz XBLCVKFVRJPEIU-UHFFFAOYSA-N 0 0 189.012 0.731 10 0 ACAERN CC[C@@H](C)S(=O)(=O)N1CCCO1 307441067 1169522406 /nfs/dbraw/zinc/52/24/06/1169522406.db2.gz ZNSFAJUIYGBKGZ-SSDOTTSWSA-N 0 0 193.268 0.752 10 0 ACAERN CC1(C)CC[C@@H]([NH2+][C@@H]2CO[N-]C2=O)C1 307473738 1169523300 /nfs/dbraw/zinc/52/33/00/1169523300.db2.gz IALDWLPPJAUFCO-HTQZYQBOSA-N 0 0 198.266 0.585 10 0 ACAERN CCc1nnc(CNC(C)=O)o1 307499504 1169523425 /nfs/dbraw/zinc/52/34/25/1169523425.db2.gz TTYGNBLSTGTHBI-UHFFFAOYSA-N 0 0 169.184 0.268 10 0 ACAERN O=C1OCC[C@@H]1Sc1cccnn1 307490257 1169523466 /nfs/dbraw/zinc/52/34/66/1169523466.db2.gz PAMVZPACYAHHEX-LURJTMIESA-N 0 0 196.231 0.884 10 0 ACAERN C=CC(=O)NC1CN(C(C)C)C1 307477668 1169523477 /nfs/dbraw/zinc/52/34/77/1169523477.db2.gz IEGAYUWQVLWOKX-UHFFFAOYSA-N 0 0 168.240 0.381 10 0 ACAERN C[C@H]1[C@@H](O)CCCN1C(=O)C1CC1 307496481 1169523497 /nfs/dbraw/zinc/52/34/97/1169523497.db2.gz JDGWUPQLBHMJHS-CBAPKCEASA-N 0 0 183.251 0.768 10 0 ACAERN O=C1OCC[C@H]1Sc1cccnn1 307490259 1169523892 /nfs/dbraw/zinc/52/38/92/1169523892.db2.gz PAMVZPACYAHHEX-ZCFIWIBFSA-N 0 0 196.231 0.884 10 0 ACAERN CC1(C)CC[C@H]([NH2+][C@@H]2CO[N-]C2=O)C1 307473739 1169523976 /nfs/dbraw/zinc/52/39/76/1169523976.db2.gz IALDWLPPJAUFCO-JGVFFNPUSA-N 0 0 198.266 0.585 10 0 ACAERN COC1CN(Cc2cnc(N)s2)C1 307505485 1169525007 /nfs/dbraw/zinc/52/50/07/1169525007.db2.gz 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307526753 1169526025 /nfs/dbraw/zinc/52/60/25/1169526025.db2.gz ISXHJFJFOCPZFX-UHFFFAOYSA-N 0 0 193.206 0.563 10 0 ACAERN CNC(=O)CCc1ccnn1C 307526015 1169526366 /nfs/dbraw/zinc/52/63/66/1169526366.db2.gz RJCYUQKRILKSEU-UHFFFAOYSA-N 0 0 167.212 0.099 10 0 ACAERN c1ncn(COC2CCOCC2)n1 307530563 1169526635 /nfs/dbraw/zinc/52/66/35/1169526635.db2.gz QVUZPVMBOAYBFA-UHFFFAOYSA-N 0 0 183.211 0.431 10 0 ACAERN CC1(C)C[C@@H]1CNc1ncnc(N)n1 307581814 1169527473 /nfs/dbraw/zinc/52/74/73/1169527473.db2.gz SHRGALNBADBHNP-ZCFIWIBFSA-N 0 0 193.254 0.912 10 0 ACAERN COC(=O)Nc1cccc(CO)n1 307569770 1169527592 /nfs/dbraw/zinc/52/75/92/1169527592.db2.gz WUPQFDPVAHLRHA-UHFFFAOYSA-N 0 0 182.179 0.752 10 0 ACAERN [O-][n+]1ccccc1O[C@@H]1CCOC1 307582063 1169527655 /nfs/dbraw/zinc/52/76/55/1169527655.db2.gz UCPIJPWMHIEFPA-MRVPVSSYSA-N 0 0 181.191 0.488 10 0 ACAERN Nc1ncnc(N[C@H]2C[C@@H]3C[C@@H]3C2)n1 307580149 1169527739 /nfs/dbraw/zinc/52/77/39/1169527739.db2.gz WGLAYFPWXZWXPK-KVSKUHBBSA-N 0 0 191.238 0.664 10 0 ACAERN CC1(C)C[C@H]1CNc1ncnc(N)n1 307581813 1169528433 /nfs/dbraw/zinc/52/84/33/1169528433.db2.gz SHRGALNBADBHNP-LURJTMIESA-N 0 0 193.254 0.912 10 0 ACAERN C[C@@H](CNc1ncnc(N)n1)C1CC1 307578358 1169528869 /nfs/dbraw/zinc/52/88/69/1169528869.db2.gz RNEKWFWCMAKNDC-LURJTMIESA-N 0 0 193.254 0.912 10 0 ACAERN NC(=O)NCc1nnc(C2CC2)o1 307574469 1169529543 /nfs/dbraw/zinc/52/95/43/1169529543.db2.gz HFMUVLOGWWIWRI-UHFFFAOYSA-N 0 0 182.183 0.115 10 0 ACAERN C[C@@H](NC(=O)NC1CC1)C(C)(C)O 307574816 1169529722 /nfs/dbraw/zinc/52/97/22/1169529722.db2.gz HVTSYPSZCDGWRA-ZCFIWIBFSA-N 0 0 186.255 0.607 10 0 ACAERN C=CS(=O)(=O)N(C)C1CC1 307566596 1169529971 /nfs/dbraw/zinc/52/99/71/1169529971.db2.gz SMJDMLJCGULMAP-UHFFFAOYSA-N 0 0 161.226 0.554 10 0 ACAERN C[C@H](CNc1ncnc(N)n1)C1CC1 307578359 1169530043 /nfs/dbraw/zinc/53/00/43/1169530043.db2.gz RNEKWFWCMAKNDC-ZCFIWIBFSA-N 0 0 193.254 0.912 10 0 ACAERN C[C@@H](NC(=O)C(C)(C)O)C(F)F 307592965 1169530491 /nfs/dbraw/zinc/53/04/91/1169530491.db2.gz GHPHGZIBQMNUSL-SCSAIBSYSA-N 0 0 181.182 0.527 10 0 ACAERN O=S(=O)(NCC1CC1)C(F)F 307609473 1169530503 /nfs/dbraw/zinc/53/05/03/1169530503.db2.gz HPHYOKIISGBJDD-UHFFFAOYSA-N 0 0 185.195 0.538 10 0 ACAERN C[C@H](NC(=O)C(C)(C)O)C(F)F 307592964 1169530763 /nfs/dbraw/zinc/53/07/63/1169530763.db2.gz GHPHGZIBQMNUSL-BYPYZUCNSA-N 0 0 181.182 0.527 10 0 ACAERN Cc1cc(CNc2cn(C)nn2)[nH]n1 307596828 1169530829 /nfs/dbraw/zinc/53/08/29/1169530829.db2.gz MTXQGMOSMWOHJV-UHFFFAOYSA-N 0 0 192.226 0.459 10 0 ACAERN CCNC(=O)NCc1cc[nH]c(=O)c1 307587447 1169530843 /nfs/dbraw/zinc/53/08/43/1169530843.db2.gz UABHUYNYXKMTEU-UHFFFAOYSA-N 0 0 195.222 0.606 10 0 ACAERN C[C@@H]1CN(c2nncs2)CCO1 307607196 1169530936 /nfs/dbraw/zinc/53/09/36/1169530936.db2.gz BMUQORHQWVZRMT-ZCFIWIBFSA-N 0 0 185.252 0.763 10 0 ACAERN CC/C=C/CNc1ncnc(N)n1 307591040 1169531396 /nfs/dbraw/zinc/53/13/96/1169531396.db2.gz GZSYEHLZNVCJBP-ONEGZZNKSA-N 0 0 179.227 0.832 10 0 ACAERN c1cc(NCCn2cnnc2)ncn1 307591539 1169531424 /nfs/dbraw/zinc/53/14/24/1169531424.db2.gz CMDOFGMNDPOWIV-UHFFFAOYSA-N 0 0 190.210 0.180 10 0 ACAERN CCn1cnc(C)cc1=O 307590899 1169531758 /nfs/dbraw/zinc/53/17/58/1169531758.db2.gz GVMJQBSSWCYDJL-UHFFFAOYSA-N 0 0 138.170 0.572 10 0 ACAERN CC(=O)NCCC1=CCOCC1 307589944 1169532081 /nfs/dbraw/zinc/53/20/81/1169532081.db2.gz BGRJCHUOHWIZJZ-UHFFFAOYSA-N 0 0 169.224 0.859 10 0 ACAERN COCCN1CCCO1 307589512 1169532251 /nfs/dbraw/zinc/53/22/51/1169532251.db2.gz FTHBXFQEWFCXMA-UHFFFAOYSA-N 0 0 131.175 0.270 10 0 ACAERN C[C@H](O)C(=O)OCC1CCC1 307628490 1169533068 /nfs/dbraw/zinc/53/30/68/1169533068.db2.gz KJTOJMNKFMZZLB-LURJTMIESA-N 0 0 158.197 0.711 10 0 ACAERN C[C@]1(CO)CCN(c2cccnn2)C1 307636455 1169533041 /nfs/dbraw/zinc/53/30/41/1169533041.db2.gz WYOCLYOQWLTSAK-JTQLQIEISA-N 0 0 193.250 0.685 10 0 ACAERN CCNC(=S)NC[C@@H](C)CO 307640699 1169533097 /nfs/dbraw/zinc/53/30/97/1169533097.db2.gz HAOUYQWSEMOEHC-ZCFIWIBFSA-N 0 0 176.285 0.099 10 0 ACAERN CN(C#N)C(=O)C1CC1 307620398 1169533256 /nfs/dbraw/zinc/53/32/56/1169533256.db2.gz AURBYGVDWMOVKX-UHFFFAOYSA-N 0 0 124.143 0.336 10 0 ACAERN CN(C)C(=O)Cc1ccon1 307623322 1169533314 /nfs/dbraw/zinc/53/33/14/1169533314.db2.gz HSDRHGXZMVFBAI-UHFFFAOYSA-N 0 0 154.169 0.305 10 0 ACAERN CC(=O)NCC[C@H](O)C(C)C 307635939 1169533328 /nfs/dbraw/zinc/53/33/28/1169533328.db2.gz SYXYVGUJRIBRER-QMMMGPOBSA-N 0 0 159.229 0.530 10 0 ACAERN COC(=O)NCCCF 307646900 1169533387 /nfs/dbraw/zinc/53/33/87/1169533387.db2.gz NENMJCVAQBKWIU-UHFFFAOYSA-N 0 0 135.138 0.702 10 0 ACAERN CNC(=O)Cc1cccc(OC)n1 307629060 1169533449 /nfs/dbraw/zinc/53/34/49/1169533449.db2.gz XBEVLWQPJGOYER-UHFFFAOYSA-N 0 0 180.207 0.379 10 0 ACAERN C[C@@H](O)CN[C@H](C)C(F)(F)F 307624974 1169533561 /nfs/dbraw/zinc/53/35/61/1169533561.db2.gz OOWFAWIQVBLKHU-RFZPGFLSSA-N 0 0 171.162 0.908 10 0 ACAERN C[C@H](O)CNCc1cocn1 307622181 1169533612 /nfs/dbraw/zinc/53/36/12/1169533612.db2.gz KVQGZQNSRLPSFS-LURJTMIESA-N 0 0 156.185 0.145 10 0 ACAERN Cc1noc(NCCn2cncn2)n1 307637101 1169533768 /nfs/dbraw/zinc/53/37/68/1169533768.db2.gz XZEQKAYKNMKPCG-UHFFFAOYSA-N 0 0 194.198 0.082 10 0 ACAERN C[C@@]1(CO)CCN(c2cccnn2)C1 307636456 1169533862 /nfs/dbraw/zinc/53/38/62/1169533862.db2.gz WYOCLYOQWLTSAK-SNVBAGLBSA-N 0 0 193.250 0.685 10 0 ACAERN CCN(CC)C(=O)C1COC1 307645279 1169533872 /nfs/dbraw/zinc/53/38/72/1169533872.db2.gz XWLWTJSQJPCRNC-UHFFFAOYSA-N 0 0 157.213 0.501 10 0 ACAERN C[C@H](O)CN[C@H](C)C(F)(F)F 307624973 1169533922 /nfs/dbraw/zinc/53/39/22/1169533922.db2.gz OOWFAWIQVBLKHU-CRCLSJGQSA-N 0 0 171.162 0.908 10 0 ACAERN COC1(C)CN(CCCO)C1 307647397 1169533962 /nfs/dbraw/zinc/53/39/62/1169533962.db2.gz CRABUFJHIHNKFB-UHFFFAOYSA-N 0 0 159.229 0.090 10 0 ACAERN CC(=O)NCC[C@@H](O)C(C)C 307635938 1169534244 /nfs/dbraw/zinc/53/42/44/1169534244.db2.gz SYXYVGUJRIBRER-MRVPVSSYSA-N 0 0 159.229 0.530 10 0 ACAERN Cc1nccc(CS(C)(=O)=O)n1 307634097 1169534240 /nfs/dbraw/zinc/53/42/40/1169534240.db2.gz SCJQQWMJDIDHQJ-UHFFFAOYSA-N 0 0 186.236 0.330 10 0 ACAERN CC(=O)N(C)Cc1noc(C)n1 307626297 1169534509 /nfs/dbraw/zinc/53/45/09/1169534509.db2.gz UHZDXPVGPMMIID-UHFFFAOYSA-N 0 0 169.184 0.356 10 0 ACAERN CCNC(=S)NC[C@H](C)CO 307640698 1169534695 /nfs/dbraw/zinc/53/46/95/1169534695.db2.gz HAOUYQWSEMOEHC-LURJTMIESA-N 0 0 176.285 0.099 10 0 ACAERN Cc1noc(N2CCOC[C@@H]2C)n1 307658899 1169535146 /nfs/dbraw/zinc/53/51/46/1169535146.db2.gz CIFDOBPIEABZPO-LURJTMIESA-N 0 0 183.211 0.603 10 0 ACAERN CC(C)=CC(=O)N(C)S(C)(=O)=O 307658450 1169535324 /nfs/dbraw/zinc/53/53/24/1169535324.db2.gz BFNIGSMRCOUYGA-UHFFFAOYSA-N 0 0 191.252 0.371 10 0 ACAERN CN(Cc1nccs1)C1COC1 307654703 1169535413 /nfs/dbraw/zinc/53/54/13/1169535413.db2.gz VXJKMSYHGDJLDW-UHFFFAOYSA-N 0 0 184.264 0.974 10 0 ACAERN CC(=O)N(C)c1ccnn1C 307658174 1169535421 /nfs/dbraw/zinc/53/54/21/1169535421.db2.gz BVBVFQLPLQADQL-UHFFFAOYSA-N 0 0 153.185 0.403 10 0 ACAERN Cc1noc(N2CCOC[C@H]2C)n1 307658917 1169535483 /nfs/dbraw/zinc/53/54/83/1169535483.db2.gz CIFDOBPIEABZPO-ZCFIWIBFSA-N 0 0 183.211 0.603 10 0 ACAERN CCC1(O)CCN(C(=O)OC)CC1 307658199 1169535495 /nfs/dbraw/zinc/53/54/95/1169535495.db2.gz BYHADSYUGMOROX-UHFFFAOYSA-N 0 0 187.239 0.990 10 0 ACAERN CC[C@H](C)S(=O)(=O)NC1CC1 307679603 1169536007 /nfs/dbraw/zinc/53/60/07/1169536007.db2.gz RKHRAIQMBCEHPV-LURJTMIESA-N 0 0 177.269 0.867 10 0 ACAERN CC[C@@H](C)S(=O)(=O)NC1CC1 307679604 1169536019 /nfs/dbraw/zinc/53/60/19/1169536019.db2.gz RKHRAIQMBCEHPV-ZCFIWIBFSA-N 0 0 177.269 0.867 10 0 ACAERN CCOC(=O)CN1CC=CC1 307699129 1169536474 /nfs/dbraw/zinc/53/64/74/1169536474.db2.gz JPSOSXMSFRVNAS-UHFFFAOYSA-N 0 0 155.197 0.421 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N(C)C#N 307703578 1169536510 /nfs/dbraw/zinc/53/65/10/1169536510.db2.gz VUDWNJXJPJBIDU-NTSWFWBYSA-N 0 0 138.170 0.582 10 0 ACAERN Cc1c(CN(C)C(N)=O)cnn1C 307696582 1169537325 /nfs/dbraw/zinc/53/73/25/1169537325.db2.gz KMLOYYSLGAPOCK-UHFFFAOYSA-N 0 0 182.227 0.239 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N(C)C#N 307703580 1169537371 /nfs/dbraw/zinc/53/73/71/1169537371.db2.gz VUDWNJXJPJBIDU-RITPCOANSA-N 0 0 138.170 0.582 10 0 ACAERN CSC[C@H](O)Cn1cnnc1 307701527 1169537420 /nfs/dbraw/zinc/53/74/20/1169537420.db2.gz NMZMKQUHMGHIKJ-ZCFIWIBFSA-N 0 0 173.241 0.002 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N(C)C#N 307703579 1169537503 /nfs/dbraw/zinc/53/75/03/1169537503.db2.gz VUDWNJXJPJBIDU-PHDIDXHHSA-N 0 0 138.170 0.582 10 0 ACAERN CSC[C@@H](O)Cn1cnnc1 307701521 1169537523 /nfs/dbraw/zinc/53/75/23/1169537523.db2.gz NMZMKQUHMGHIKJ-LURJTMIESA-N 0 0 173.241 0.002 10 0 ACAERN CC[C@@H]1CCN(c2ncnc(N)n2)C1 307727458 1169538021 /nfs/dbraw/zinc/53/80/21/1169538021.db2.gz FMHKTZIQDMQAIR-SSDOTTSWSA-N 0 0 193.254 0.690 10 0 ACAERN [O-][n+]1ccccc1SCCO 307727956 1169538029 /nfs/dbraw/zinc/53/80/29/1169538029.db2.gz GJLQBPMRSQRXKY-UHFFFAOYSA-N 0 0 171.221 0.404 10 0 ACAERN CCONC(=O)CC1COC1 307727715 1169538240 /nfs/dbraw/zinc/53/82/40/1169538240.db2.gz FXGVTCFOCNEUAN-UHFFFAOYSA-N 0 0 159.185 0.091 10 0 ACAERN COC(=O)N[C@@H](CO)C1CC1 307728449 1169538333 /nfs/dbraw/zinc/53/83/33/1169538333.db2.gz HIMZIMMLGDMZBY-LURJTMIESA-N 0 0 159.185 0.113 10 0 ACAERN CNC(=O)c1ccc(CN(C)C)o1 307719086 1169538343 /nfs/dbraw/zinc/53/83/43/1169538343.db2.gz MKDAFPKZRGJGNB-UHFFFAOYSA-N 0 0 182.223 0.701 10 0 ACAERN C=CS(=O)(=O)N(CC)C1CC1 307717439 1169538355 /nfs/dbraw/zinc/53/83/55/1169538355.db2.gz MXPGLEOKXOKOGD-UHFFFAOYSA-N 0 0 175.253 0.944 10 0 ACAERN OCC[C@H]1CCCN1c1nncs1 307727922 1169538388 /nfs/dbraw/zinc/53/83/88/1169538388.db2.gz DSSPYFROGFKGLA-SSDOTTSWSA-N 0 0 199.279 0.889 10 0 ACAERN C[C@H](CO)CO[C@@H]1CCOC1 307727831 1169538802 /nfs/dbraw/zinc/53/88/02/1169538802.db2.gz GHBYXIZQNPLDKM-HTQZYQBOSA-N 0 0 160.213 0.420 10 0 ACAERN Cn1cnnc1CNC1CSC1 307723941 1169538874 /nfs/dbraw/zinc/53/88/74/1169538874.db2.gz WQBUZBZNAROZOM-UHFFFAOYSA-N 0 0 184.268 0.020 10 0 ACAERN CC[C@H]1CCN(c2ncnc(N)n2)C1 307727459 1169539231 /nfs/dbraw/zinc/53/92/31/1169539231.db2.gz FMHKTZIQDMQAIR-ZETCQYMHSA-N 0 0 193.254 0.690 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1O 307723815 1169539348 /nfs/dbraw/zinc/53/93/48/1169539348.db2.gz WHGNZKSKEQUHOE-PRJMDXOYSA-N 0 0 187.239 0.051 10 0 ACAERN CC(C)S(=O)(=O)N(C)CCF 307722562 1169539417 /nfs/dbraw/zinc/53/94/17/1169539417.db2.gz YUNJRPXVUJBFTQ-UHFFFAOYSA-N 0 0 183.248 0.626 10 0 ACAERN C=CS(=O)(=O)N(C)CC1CC1 307719213 1169539605 /nfs/dbraw/zinc/53/96/05/1169539605.db2.gz QRPRKZFCCWFVND-UHFFFAOYSA-N 0 0 175.253 0.802 10 0 ACAERN CC(=O)O[C@@H]1CCN(C2CC2)C1=O 307730165 1169539647 /nfs/dbraw/zinc/53/96/47/1169539647.db2.gz GQCJPUWUBQKBGX-MRVPVSSYSA-N 0 0 183.207 0.313 10 0 ACAERN COC(=O)Nc1cccn(C)c1=O 307732746 1169539852 /nfs/dbraw/zinc/53/98/52/1169539852.db2.gz MBOMKHHQFLIJGC-UHFFFAOYSA-N 0 0 182.179 0.564 10 0 ACAERN OCC[C@@H]1CCCN1c1nncs1 307727928 1169539899 /nfs/dbraw/zinc/53/98/99/1169539899.db2.gz DSSPYFROGFKGLA-ZETCQYMHSA-N 0 0 199.279 0.889 10 0 ACAERN c1nnc(NCCc2cn[nH]c2)s1 307725519 1169539912 /nfs/dbraw/zinc/53/99/12/1169539912.db2.gz BUNOEOXJOBKOBK-UHFFFAOYSA-N 0 0 195.251 0.916 10 0 ACAERN CCN(C)C(=O)CC1COC1 307727496 1169539916 /nfs/dbraw/zinc/53/99/16/1169539916.db2.gz FSSOEQUYKOHQLU-UHFFFAOYSA-N 0 0 157.213 0.501 10 0 ACAERN CCN(C)S(=O)(=O)C(F)F 307731124 1169539955 /nfs/dbraw/zinc/53/99/55/1169539955.db2.gz JILZOYZSQZOMTC-UHFFFAOYSA-N 0 0 173.184 0.491 10 0 ACAERN CS(=O)(=O)NC1CCC(F)CC1 307716138 1169539961 /nfs/dbraw/zinc/53/99/61/1169539961.db2.gz HEOLPMZAASLSLL-UHFFFAOYSA-N 0 0 195.259 0.816 10 0 ACAERN CCOCCc1nnc(C)o1 307726946 1169539978 /nfs/dbraw/zinc/53/99/78/1169539978.db2.gz DTCCYWBJIOISEY-UHFFFAOYSA-N 0 0 156.185 0.957 10 0 ACAERN CCn1nnnc1SCOC 307728484 1169539994 /nfs/dbraw/zinc/53/99/94/1169539994.db2.gz HOCQDQPXCFPBAT-UHFFFAOYSA-N 0 0 174.229 0.389 10 0 ACAERN CC(=O)O[C@H]1CCN(C2CC2)C1=O 307730166 1169540004 /nfs/dbraw/zinc/54/00/04/1169540004.db2.gz GQCJPUWUBQKBGX-QMMMGPOBSA-N 0 0 183.207 0.313 10 0 ACAERN CS(=O)(=O)N1CCC2(CC2)C1 307717972 1169540234 /nfs/dbraw/zinc/54/02/34/1169540234.db2.gz KNEFMYFWNIRAET-UHFFFAOYSA-N 0 0 175.253 0.432 10 0 ACAERN O=C(Nc1nccs1)N1CC(O)C1 307719535 1169540350 /nfs/dbraw/zinc/54/03/50/1169540350.db2.gz NBVABPSHWOIFDU-UHFFFAOYSA-N 0 0 199.235 0.352 10 0 ACAERN CN(CCF)S(=O)(=O)C(F)F 307718113 1169540552 /nfs/dbraw/zinc/54/05/52/1169540552.db2.gz OPPBVYDKDVRQNZ-UHFFFAOYSA-N 0 0 191.174 0.440 10 0 ACAERN C=CS(=O)(=O)N(C)CC(F)F 307721409 1169540559 /nfs/dbraw/zinc/54/05/59/1169540559.db2.gz WOLWJJMUBKWHGD-UHFFFAOYSA-N 0 0 185.195 0.657 10 0 ACAERN C[C@H](O)[C@@H](C)n1cnnc1 307741828 1169540830 /nfs/dbraw/zinc/54/08/30/1169540830.db2.gz JOVSXSVKCWTUNK-RITPCOANSA-N 0 0 141.174 0.220 10 0 ACAERN COC(=O)N1CC2(CCO2)C1 307746692 1169540960 /nfs/dbraw/zinc/54/09/60/1169540960.db2.gz WDPFTPBLBIFUDQ-UHFFFAOYSA-N 0 0 157.169 0.228 10 0 ACAERN C[C@@H](O)[C@@H](C)n1cnnc1 307741827 1169541146 /nfs/dbraw/zinc/54/11/46/1169541146.db2.gz JOVSXSVKCWTUNK-PHDIDXHHSA-N 0 0 141.174 0.220 10 0 ACAERN C[C@@H]([C@@H](C)O)n1cnnc1 307741826 1169541189 /nfs/dbraw/zinc/54/11/89/1169541189.db2.gz JOVSXSVKCWTUNK-NTSWFWBYSA-N 0 0 141.174 0.220 10 0 ACAERN CON(C)c1cnccn1 307752448 1169541223 /nfs/dbraw/zinc/54/12/23/1169541223.db2.gz RRJURCSTOALRLE-UHFFFAOYSA-N 0 0 139.158 0.474 10 0 ACAERN CNC(=O)CCc1ccncn1 307749644 1169541384 /nfs/dbraw/zinc/54/13/84/1169541384.db2.gz HMCGFIUGGAMSFP-UHFFFAOYSA-N 0 0 165.196 0.155 10 0 ACAERN C[C@H](O)[C@H](C)n1cnnc1 307741829 1169541426 /nfs/dbraw/zinc/54/14/26/1169541426.db2.gz JOVSXSVKCWTUNK-WDSKDSINSA-N 0 0 141.174 0.220 10 0 ACAERN CC(=O)CN(C)C(=O)C1CC1 307733289 1169541575 /nfs/dbraw/zinc/54/15/75/1169541575.db2.gz RPEMXIAJPAVARX-UHFFFAOYSA-N 0 0 155.197 0.444 10 0 ACAERN Cc1nnc([C@H]2COCCO2)o1 307749428 1169541859 /nfs/dbraw/zinc/54/18/59/1169541859.db2.gz GOVPUTFVTPSFTF-ZCFIWIBFSA-N 0 0 170.168 0.466 10 0 ACAERN CCNC(=S)N[C@H]1C[C@@H](OC)C1 307744460 1169542067 /nfs/dbraw/zinc/54/20/67/1169542067.db2.gz OVFDDMFIIMPYID-KNVOCYPGSA-N 0 0 188.296 0.648 10 0 ACAERN C[C@@H](NS(C)(=O)=O)c1ccoc1 307743743 1169542203 /nfs/dbraw/zinc/54/22/03/1169542203.db2.gz MUMUONRBYWVYQF-ZCFIWIBFSA-N 0 0 189.236 0.890 10 0 ACAERN Cc1nnc([C@@H]2COCCO2)o1 307749427 1169542515 /nfs/dbraw/zinc/54/25/15/1169542515.db2.gz GOVPUTFVTPSFTF-LURJTMIESA-N 0 0 170.168 0.466 10 0 ACAERN Cn1cncc1CNc1ccnn1C 307736491 1169542590 /nfs/dbraw/zinc/54/25/90/1169542590.db2.gz SACQJNMAJQYNEK-UHFFFAOYSA-N 0 0 191.238 0.766 10 0 ACAERN C[C@H](NS(C)(=O)=O)c1ccoc1 307743742 1169542863 /nfs/dbraw/zinc/54/28/63/1169542863.db2.gz MUMUONRBYWVYQF-LURJTMIESA-N 0 0 189.236 0.890 10 0 ACAERN CC[C@H](O)C(=O)OCCCOC 307953951 1169544451 /nfs/dbraw/zinc/54/44/51/1169544451.db2.gz PZGKUFFVHLONRF-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN CC[C@@H](O)C(=O)OCCCOC 307953950 1169544534 /nfs/dbraw/zinc/54/45/34/1169544534.db2.gz PZGKUFFVHLONRF-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN O[C@@H](Cn1cnnc1)CC(F)(F)F 308178656 1169545451 /nfs/dbraw/zinc/54/54/51/1169545451.db2.gz FDMGTDYRFZOOEU-RXMQYKEDSA-N 0 0 195.144 0.591 10 0 ACAERN CN(CC1CC1)S(=O)(=O)C(F)F 308176068 1169545752 /nfs/dbraw/zinc/54/57/52/1169545752.db2.gz ZEWHNQBPIHEUFJ-UHFFFAOYSA-N 0 0 199.222 0.881 10 0 ACAERN CCS(=O)(=O)N[C@H]1C[C@H]1C1CC1 308167270 1169545777 /nfs/dbraw/zinc/54/57/77/1169545777.db2.gz VDLCWSPCHIQMAF-YUMQZZPRSA-N 0 0 189.280 0.724 10 0 ACAERN CCS(=O)(=O)N[C@H]1C[C@@H]1C1CC1 308167266 1169545844 /nfs/dbraw/zinc/54/58/44/1169545844.db2.gz VDLCWSPCHIQMAF-SFYZADRCSA-N 0 0 189.280 0.724 10 0 ACAERN C[C@@H](NC(=O)CCC(F)F)C(N)=O 308187422 1169546066 /nfs/dbraw/zinc/54/60/66/1169546066.db2.gz KJGPWEMAEMWRCE-SCSAIBSYSA-N 0 0 194.181 0.022 10 0 ACAERN CCOCCC(=O)Nc1c[nH]cn1 308250834 1169546870 /nfs/dbraw/zinc/54/68/70/1169546870.db2.gz BMLKGXPWMPIFAN-UHFFFAOYSA-N 0 0 183.211 0.775 10 0 ACAERN CC(=O)O[C@@H](C)C(=O)N1CCCC1 308220788 1169546989 /nfs/dbraw/zinc/54/69/89/1169546989.db2.gz CBFBRGQVZQNLEV-ZETCQYMHSA-N 0 0 185.223 0.560 10 0 ACAERN CNC(=O)CN(C)Cc1ccc[nH]1 308254599 1169547145 /nfs/dbraw/zinc/54/71/45/1169547145.db2.gz IDCXSLQHBDRUJC-UHFFFAOYSA-N 0 0 181.239 0.193 10 0 ACAERN CC[C@H](C)[C@@H](CO)NC(=O)C1CC1 308249116 1169547422 /nfs/dbraw/zinc/54/74/22/1169547422.db2.gz AIOSBHILTBEQSV-IONNQARKSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@H](O)C(=O)OC[C@H]1CCCOC1 308270770 1169548398 /nfs/dbraw/zinc/54/83/98/1169548398.db2.gz RWWRESDQHLETIA-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@H](O)C(=O)OC[C@@H]1CCCOC1 308270768 1169548423 /nfs/dbraw/zinc/54/84/23/1169548423.db2.gz RWWRESDQHLETIA-JGVFFNPUSA-N 0 0 188.223 0.337 10 0 ACAERN CON(C)Cc1cn(C(C)C)nn1 308324983 1169548909 /nfs/dbraw/zinc/54/89/09/1169548909.db2.gz DQIVXCFKURTQSA-UHFFFAOYSA-N 0 0 184.243 0.852 10 0 ACAERN CCNC(=O)CCc1nnc(C)o1 308447420 1169550089 /nfs/dbraw/zinc/55/00/89/1169550089.db2.gz BZHUDEKMGHAEIQ-UHFFFAOYSA-N 0 0 183.211 0.447 10 0 ACAERN CONC(=O)C1(CC(C)=O)CCC1 308485984 1169550215 /nfs/dbraw/zinc/55/02/15/1169550215.db2.gz PDVGNNBOBHSCPG-UHFFFAOYSA-N 0 0 185.223 0.813 10 0 ACAERN C[C@@H](NCc1nnn(C)n1)C1(C)CC1 308597516 1169551365 /nfs/dbraw/zinc/55/13/65/1169551365.db2.gz NDBCEBFJFRGXCM-SSDOTTSWSA-N 0 0 195.270 0.488 10 0 ACAERN C[C@H](NCc1nnn(C)n1)C1(C)CC1 308597517 1169551664 /nfs/dbraw/zinc/55/16/64/1169551664.db2.gz NDBCEBFJFRGXCM-ZETCQYMHSA-N 0 0 195.270 0.488 10 0 ACAERN COC(=O)C1(NC2CCOCC2)CC1 308585921 1169551747 /nfs/dbraw/zinc/55/17/47/1169551747.db2.gz IHRADSRQKZTNEE-UHFFFAOYSA-N 0 0 199.250 0.461 10 0 ACAERN Cc1nc([C@H](C)NCC(C)(C)O)no1 308593406 1169551971 /nfs/dbraw/zinc/55/19/71/1169551971.db2.gz WYNUBEMOSORFDD-LURJTMIESA-N 0 0 199.254 0.800 10 0 ACAERN C[C@@H](CCO)NC(=O)c1occc1N 313136906 1169553870 /nfs/dbraw/zinc/55/38/70/1169553870.db2.gz GVQTUIGRQLYPNE-LURJTMIESA-N 0 0 198.222 0.363 10 0 ACAERN C[C@H](CCO)NC(=O)c1occc1N 313136908 1169553928 /nfs/dbraw/zinc/55/39/28/1169553928.db2.gz GVQTUIGRQLYPNE-ZCFIWIBFSA-N 0 0 198.222 0.363 10 0 ACAERN CNC(=O)C[C@H](C)NC(=O)C=C(C)C 322643570 1169555629 /nfs/dbraw/zinc/55/56/29/1169555629.db2.gz UZUBVNXNMPELEV-QMMMGPOBSA-N 0 0 198.266 0.593 10 0 ACAERN CNC(=O)C[C@@H](C)NC(=O)C=C(C)C 322643568 1169557151 /nfs/dbraw/zinc/55/71/51/1169557151.db2.gz UZUBVNXNMPELEV-MRVPVSSYSA-N 0 0 198.266 0.593 10 0 ACAERN Cc1ncn([C@H](C)[C@@H](C)O)c(=O)c1C 334198744 1169559711 /nfs/dbraw/zinc/55/97/11/1169559711.db2.gz MDDAHGVLSAVFIM-RKDXNWHRSA-N 0 0 196.250 0.802 10 0 ACAERN Cc1ncn([C@@H](C)[C@H](C)O)c(=O)c1C 334198742 1169559627 /nfs/dbraw/zinc/55/96/27/1169559627.db2.gz MDDAHGVLSAVFIM-IUCAKERBSA-N 0 0 196.250 0.802 10 0 ACAERN CC[C@H]1CCN1C(=O)[C@H]1COCCO1 334191265 1169559639 /nfs/dbraw/zinc/55/96/39/1169559639.db2.gz HOSYHJWOZXSPGF-DTWKUNHWSA-N 0 0 199.250 0.413 10 0 ACAERN Cc1ncn([C@@H](C)[C@@H](C)O)c(=O)c1C 334198739 1169559692 /nfs/dbraw/zinc/55/96/92/1169559692.db2.gz MDDAHGVLSAVFIM-DTWKUNHWSA-N 0 0 196.250 0.802 10 0 ACAERN Cc1ncn([C@H](C)[C@H](C)O)c(=O)c1C 334198733 1169559718 /nfs/dbraw/zinc/55/97/18/1169559718.db2.gz MDDAHGVLSAVFIM-BDAKNGLRSA-N 0 0 196.250 0.802 10 0 ACAERN CC[C@@H]1CCN1C(=O)[C@H]1COCCO1 334191268 1169559743 /nfs/dbraw/zinc/55/97/43/1169559743.db2.gz HOSYHJWOZXSPGF-RKDXNWHRSA-N 0 0 199.250 0.413 10 0 ACAERN CC[C@H]1CCN1C(=O)[C@@H]1COCCO1 334191267 1169559792 /nfs/dbraw/zinc/55/97/92/1169559792.db2.gz HOSYHJWOZXSPGF-IUCAKERBSA-N 0 0 199.250 0.413 10 0 ACAERN CCCN1C[C@H](F)C[C@H]1C(=O)OC 378749810 1169562830 /nfs/dbraw/zinc/56/28/30/1169562830.db2.gz UCVKHOAQNIXABK-SFYZADRCSA-N 0 0 189.230 0.982 10 0 ACAERN Cc1nocc1CNCc1cc[nH]n1 378753679 1169562882 /nfs/dbraw/zinc/56/28/82/1169562882.db2.gz QNWQDKKHVRUVLT-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN N#Cc1csc(C=NNC(N)=O)n1 378859980 1169563416 /nfs/dbraw/zinc/56/34/16/1169563416.db2.gz NZXUCISZSAVGKR-UHFFFAOYSA-N 0 0 195.207 0.017 10 0 ACAERN COC(C)(C)COC1CC(O)C1 379280748 1169564426 /nfs/dbraw/zinc/56/44/26/1169564426.db2.gz CURZYJRSYKUXJU-UHFFFAOYSA-N 0 0 174.240 0.951 10 0 ACAERN CCCOC(=O)NC1CN(C)C1 379099125 1169564715 /nfs/dbraw/zinc/56/47/15/1169564715.db2.gz NACYARSRCGTTPD-UHFFFAOYSA-N 0 0 172.228 0.437 10 0 ACAERN O=C(NCC=CC1CC1)c1nnc[nH]1 379212281 1169565936 /nfs/dbraw/zinc/56/59/36/1169565936.db2.gz FNSITFMMHYYWMQ-UPHRSURJSA-N 0 0 192.222 0.501 10 0 ACAERN C[C@H](O)C(=O)OCCC1CC1 379249404 1169566396 /nfs/dbraw/zinc/56/63/96/1169566396.db2.gz DCYGTCVRXGCSCV-LURJTMIESA-N 0 0 158.197 0.711 10 0 ACAERN O=C(NCC=CC1CC1)c1nnc[nH]1 379212280 1169566546 /nfs/dbraw/zinc/56/65/46/1169566546.db2.gz FNSITFMMHYYWMQ-OWOJBTEDSA-N 0 0 192.222 0.501 10 0 ACAERN CC[C@H](C)S(=O)(=O)NCCOC 379314894 1169567451 /nfs/dbraw/zinc/56/74/51/1169567451.db2.gz QIPPEJGTSZOCKK-ZETCQYMHSA-N 0 0 195.284 0.351 10 0 ACAERN C[C@H](O)C(=O)OCc1ccco1 379316804 1169567479 /nfs/dbraw/zinc/56/74/79/1169567479.db2.gz BVZCXOAVWZPZKN-LURJTMIESA-N 0 0 170.164 0.704 10 0 ACAERN CC(=O)OCC(=O)N(C)C(C)C 379320569 1169567649 /nfs/dbraw/zinc/56/76/49/1169567649.db2.gz XGGDXQWYZFFPSC-UHFFFAOYSA-N 0 0 173.212 0.416 10 0 ACAERN C[C@@H](NCCC(N)=O)C(F)(F)F 379320825 1169567669 /nfs/dbraw/zinc/56/76/69/1169567669.db2.gz YVEZJRNQDOHHGC-SCSAIBSYSA-N 0 0 184.161 0.402 10 0 ACAERN CCN(OC)C(=O)[C@@H]1CCOC1 379317226 1169567673 /nfs/dbraw/zinc/56/76/73/1169567673.db2.gz DWHYDGQWMSACPO-SSDOTTSWSA-N 0 0 173.212 0.433 10 0 ACAERN CC[C@@H](C)S(=O)(=O)NCCOC 379314893 1169567702 /nfs/dbraw/zinc/56/77/02/1169567702.db2.gz QIPPEJGTSZOCKK-SSDOTTSWSA-N 0 0 195.284 0.351 10 0 ACAERN CC[C@@H](O)C(=O)OCCSC 379310133 1169567729 /nfs/dbraw/zinc/56/77/29/1169567729.db2.gz ZKJZVBREWXHHJK-ZCFIWIBFSA-N 0 0 178.253 0.664 10 0 ACAERN CC[C@@H](C)S(=O)(=O)N(C)CCO 379319231 1169567781 /nfs/dbraw/zinc/56/77/81/1169567781.db2.gz PKQHTOKBWHHFNK-SSDOTTSWSA-N 0 0 195.284 0.039 10 0 ACAERN C/C=C(\C)C(=O)N(C)S(C)(=O)=O 379317844 1169567870 /nfs/dbraw/zinc/56/78/70/1169567870.db2.gz HZJAYMYBPYFQDY-AATRIKPKSA-N 0 0 191.252 0.371 10 0 ACAERN CC[C@H](O)C(=O)OCCSC 379310132 1169567892 /nfs/dbraw/zinc/56/78/92/1169567892.db2.gz ZKJZVBREWXHHJK-LURJTMIESA-N 0 0 178.253 0.664 10 0 ACAERN CC(C)C(NS(N)(=O)=O)C(C)C 379312516 1169567918 /nfs/dbraw/zinc/56/79/18/1169567918.db2.gz ANKWZWKMCKQGSN-UHFFFAOYSA-N 0 0 194.300 0.460 10 0 ACAERN C#C[C@@H](C)NS(=O)(=O)[C@@H](C)CC 379315279 1169568206 /nfs/dbraw/zinc/56/82/06/1169568206.db2.gz SBMFLMPAWRRIHE-SFYZADRCSA-N 0 0 189.280 0.726 10 0 ACAERN CC[C@H](C)CNS(=O)(=O)N(C)C 379318359 1169568300 /nfs/dbraw/zinc/56/83/00/1169568300.db2.gz KRLHFUHKQWAIBG-ZETCQYMHSA-N 0 0 194.300 0.429 10 0 ACAERN C[C@H](O)C(=O)OCc1cncs1 379312296 1169568309 /nfs/dbraw/zinc/56/83/09/1169568309.db2.gz YJCGRDRMXNYGJW-YFKPBYRVSA-N 0 0 187.220 0.567 10 0 ACAERN C#C[C@H](C)NS(=O)(=O)[C@@H](C)CC 379315280 1169568561 /nfs/dbraw/zinc/56/85/61/1169568561.db2.gz SBMFLMPAWRRIHE-YUMQZZPRSA-N 0 0 189.280 0.726 10 0 ACAERN C#C[C@H](C)NS(=O)(=O)[C@H](C)CC 379315278 1169568808 /nfs/dbraw/zinc/56/88/08/1169568808.db2.gz SBMFLMPAWRRIHE-JGVFFNPUSA-N 0 0 189.280 0.726 10 0 ACAERN CC[C@@H](C)CNS(=O)(=O)N(C)C 379318358 1169569090 /nfs/dbraw/zinc/56/90/90/1169569090.db2.gz KRLHFUHKQWAIBG-SSDOTTSWSA-N 0 0 194.300 0.429 10 0 ACAERN CCN(CCO)c1nc(C)no1 379322579 1169569648 /nfs/dbraw/zinc/56/96/48/1169569648.db2.gz KBPWIDGCDOZKAT-UHFFFAOYSA-N 0 0 171.200 0.197 10 0 ACAERN CC[C@H](C)[C@@H](CO)NC(=S)NC 379318024 1169569708 /nfs/dbraw/zinc/56/97/08/1169569708.db2.gz IXAAPEFTFYUSPB-NKWVEPMBSA-N 0 0 190.312 0.487 10 0 ACAERN COCC(COC)OCCCO 379314467 1169569796 /nfs/dbraw/zinc/56/97/96/1169569796.db2.gz NMUVSLDJTMUKSO-UHFFFAOYSA-N 0 0 178.228 0.047 10 0 ACAERN CC(=O)OCSc1ncnn1C 379316655 1169569992 /nfs/dbraw/zinc/56/99/92/1169569992.db2.gz BKJAJCOEGZQUEL-UHFFFAOYSA-N 0 0 187.224 0.428 10 0 ACAERN C#C[C@@H](C)NS(=O)(=O)[C@H](C)CC 379315277 1169570012 /nfs/dbraw/zinc/57/00/12/1169570012.db2.gz SBMFLMPAWRRIHE-HTQZYQBOSA-N 0 0 189.280 0.726 10 0 ACAERN CC(=O)OCOc1nc(C)no1 379312762 1169570016 /nfs/dbraw/zinc/57/00/16/1169570016.db2.gz BOEFAYAUGGSAPL-UHFFFAOYSA-N 0 0 172.140 0.277 10 0 ACAERN CCN(OC)C(=O)[C@H]1CCOC1 379317227 1169570104 /nfs/dbraw/zinc/57/01/04/1169570104.db2.gz DWHYDGQWMSACPO-ZETCQYMHSA-N 0 0 173.212 0.433 10 0 ACAERN CC[C@H](C)S(=O)(=O)N(C)CCO 379319232 1169570109 /nfs/dbraw/zinc/57/01/09/1169570109.db2.gz PKQHTOKBWHHFNK-ZETCQYMHSA-N 0 0 195.284 0.039 10 0 ACAERN Cc1cc(CNCCF)n(C)n1 379330416 1169571411 /nfs/dbraw/zinc/57/14/11/1169571411.db2.gz XDNSTMWSTKATTF-UHFFFAOYSA-N 0 0 171.219 0.788 10 0 ACAERN CC(C)(C)OC[C@H](O)C[NH2+]CCF 379352165 1169572454 /nfs/dbraw/zinc/57/24/54/1169572454.db2.gz AOARVPHEUJVXMG-MRVPVSSYSA-N 0 0 193.262 0.722 10 0 ACAERN CC(C)(C)OC[C@@H](O)C[NH2+]CCF 379352166 1169572624 /nfs/dbraw/zinc/57/26/24/1169572624.db2.gz AOARVPHEUJVXMG-QMMMGPOBSA-N 0 0 193.262 0.722 10 0 ACAERN Nc1nc(NCCCCF)cc[nH+]1 379348029 1169573870 /nfs/dbraw/zinc/57/38/70/1169573870.db2.gz IZMRPMZGRULXKX-UHFFFAOYSA-N 0 0 184.218 0.473 10 0 ACAERN CCOCc1nnc(CN(C)C)o1 379361245 1169574320 /nfs/dbraw/zinc/57/43/20/1169574320.db2.gz DVACWPRWJIZNPO-UHFFFAOYSA-N 0 0 185.227 0.668 10 0 ACAERN O=C(CCC(F)F)Nn1cnnc1 379362583 1169574457 /nfs/dbraw/zinc/57/44/57/1169574457.db2.gz IAJZWJZBZALZLD-UHFFFAOYSA-N 0 0 190.153 0.394 10 0 ACAERN 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GOXDGCDGCRIAFA-UHFFFAOYSA-N 0 0 187.239 0.460 10 0 ACAERN CN(CC(F)(F)F)C(=O)[C@@H]1CCO1 379406780 1169582306 /nfs/dbraw/zinc/58/23/06/1169582306.db2.gz XDMCQPRYWWRNBO-YFKPBYRVSA-N 0 0 197.156 0.796 10 0 ACAERN CCN(CC(C)(C)O)C(=O)C(C)=O 379407460 1169583011 /nfs/dbraw/zinc/58/30/11/1169583011.db2.gz YSSHPVKAHFTTRG-UHFFFAOYSA-N 0 0 187.239 0.195 10 0 ACAERN COCCOC(=O)CCC[C@H](C)O 379405083 1169583193 /nfs/dbraw/zinc/58/31/93/1169583193.db2.gz SMCNWYWYGOIXEZ-QMMMGPOBSA-N 0 0 190.239 0.727 10 0 ACAERN COCC(=O)NCC[C@H](O)C(C)C 379402923 1169583410 /nfs/dbraw/zinc/58/34/10/1169583410.db2.gz OCVUAXNUQUNTAC-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN COC(=O)C1(NC[C@H](C)O)CCC1 379405081 1169583687 /nfs/dbraw/zinc/58/36/87/1169583687.db2.gz SMCITCXWJIKZIL-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN CON(C)C(=O)[C@@H](C)n1ccnc1 379410722 1169583747 /nfs/dbraw/zinc/58/37/47/1169583747.db2.gz GQSSVRMIWVXXIQ-SSDOTTSWSA-N 0 0 183.211 0.464 10 0 ACAERN COCCOC(=O)CCC[C@@H](C)O 379405082 1169583775 /nfs/dbraw/zinc/58/37/75/1169583775.db2.gz SMCNWYWYGOIXEZ-MRVPVSSYSA-N 0 0 190.239 0.727 10 0 ACAERN CON(C)C(=O)[C@H](C)n1ccnc1 379410723 1169583834 /nfs/dbraw/zinc/58/38/34/1169583834.db2.gz GQSSVRMIWVXXIQ-ZETCQYMHSA-N 0 0 183.211 0.464 10 0 ACAERN CCCNC(=O)N1CC(F)(CO)C1 379412110 1169584143 /nfs/dbraw/zinc/58/41/43/1169584143.db2.gz JNHJVMLEOHLQSC-UHFFFAOYSA-N 0 0 190.218 0.122 10 0 ACAERN CCCc1nnnn1[C@@H](C)[C@@H](C)O 379415143 1169584611 /nfs/dbraw/zinc/58/46/11/1169584611.db2.gz PLKDNSIPWOOZSP-NKWVEPMBSA-N 0 0 184.243 0.567 10 0 ACAERN CCCc1nnnn1[C@@H](C)[C@H](C)O 379415142 1169584801 /nfs/dbraw/zinc/58/48/01/1169584801.db2.gz PLKDNSIPWOOZSP-BQBZGAKWSA-N 0 0 184.243 0.567 10 0 ACAERN CCCc1nnnn1[C@H](C)[C@@H](C)O 379415144 1169584913 /nfs/dbraw/zinc/58/49/13/1169584913.db2.gz PLKDNSIPWOOZSP-RNFRBKRXSA-N 0 0 184.243 0.567 10 0 ACAERN CCCc1nnnn1[C@H](C)[C@H](C)O 379415145 1169585067 /nfs/dbraw/zinc/58/50/67/1169585067.db2.gz PLKDNSIPWOOZSP-RQJHMYQMSA-N 0 0 184.243 0.567 10 0 ACAERN 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/nfs/dbraw/zinc/59/39/20/1169593920.db2.gz WFVPNKXRICYSIY-SSDOTTSWSA-N 0 0 198.270 0.410 10 0 ACAERN COc1cncc(N[C@@H](C)CCO)n1 379657571 1169594902 /nfs/dbraw/zinc/59/49/02/1169594902.db2.gz MRPLYLYUAXDPFS-ZETCQYMHSA-N 0 0 197.238 0.668 10 0 ACAERN CCCNC(=O)N[C@H](C)C(C)(C)O 381925857 1169596218 /nfs/dbraw/zinc/59/62/18/1169596218.db2.gz NPOMDMGDWOYQIC-SSDOTTSWSA-N 0 0 188.271 0.855 10 0 ACAERN CC(C)OC(=O)NCCn1cncn1 381589483 1169596437 /nfs/dbraw/zinc/59/64/37/1169596437.db2.gz FXESSPUVGKXATO-UHFFFAOYSA-N 0 0 198.226 0.413 10 0 ACAERN Cc1nnc([C@H](C)NCCF)o1 381845885 1169597250 /nfs/dbraw/zinc/59/72/50/1169597250.db2.gz HQCFJCWIUHEMQZ-YFKPBYRVSA-N 0 0 173.191 0.998 10 0 ACAERN C=CCNC(=O)N1CC[C@](C)(CO)C1 381621895 1169598222 /nfs/dbraw/zinc/59/82/22/1169598222.db2.gz SFFTUERYTMHINL-JTQLQIEISA-N 0 0 198.266 0.586 10 0 ACAERN CCC(=O)N(C)CCn1cnnc1 381866419 1169598305 /nfs/dbraw/zinc/59/83/05/1169598305.db2.gz UWPDFGSSHGBIAZ-UHFFFAOYSA-N 0 0 182.227 0.147 10 0 ACAERN 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187.239 0.317 10 0 ACAERN NC(=O)CSCCC1(O)CCC1 396782451 1169660458 /nfs/dbraw/zinc/66/04/58/1169660458.db2.gz KCPRDNJXOXDWLY-UHFFFAOYSA-N 0 0 189.280 0.510 10 0 ACAERN CCOC(=O)C(=O)Cc1ccn(C)n1 397421537 1169660830 /nfs/dbraw/zinc/66/08/30/1169660830.db2.gz UKZONSTXOHOMNY-UHFFFAOYSA-N 0 0 196.206 0.095 10 0 ACAERN COCCCCN(C)C(=O)COC 397360830 1169661487 /nfs/dbraw/zinc/66/14/87/1169661487.db2.gz NIGIRXLJBQUCGL-UHFFFAOYSA-N 0 0 189.255 0.518 10 0 ACAERN CCC(=O)NCC[C@H](C)CCO 397807712 1169663883 /nfs/dbraw/zinc/66/38/83/1169663883.db2.gz HPDNEKMSVSSTFB-QMMMGPOBSA-N 0 0 173.256 0.921 10 0 ACAERN CCC(=O)NCC[C@@H](C)CCO 397807711 1169664345 /nfs/dbraw/zinc/66/43/45/1169664345.db2.gz HPDNEKMSVSSTFB-MRVPVSSYSA-N 0 0 173.256 0.921 10 0 ACAERN Cc1n[nH]cc1CNCc1cn[nH]n1 398380024 1169664852 /nfs/dbraw/zinc/66/48/52/1169664852.db2.gz UXEXSHGVLNGUMI-UHFFFAOYSA-N 0 0 192.226 0.126 10 0 ACAERN c1csc(CNCc2cn[nH]n2)n1 398384041 1169665033 /nfs/dbraw/zinc/66/50/33/1169665033.db2.gz 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606262870 1169692472 /nfs/dbraw/zinc/69/24/72/1169692472.db2.gz SIISASBAXUBOPJ-UHFFFAOYSA-N 0 0 190.206 0.430 10 0 ACAERN CC(C)S(=O)(=O)N1CC[C@H](F)C1 606269324 1169693089 /nfs/dbraw/zinc/69/30/89/1169693089.db2.gz CZBOWKWIYGHGNX-ZETCQYMHSA-N 0 0 195.259 0.768 10 0 ACAERN CC(C)S(=O)(=O)N1CC[C@@H](F)C1 606269323 1169693591 /nfs/dbraw/zinc/69/35/91/1169693591.db2.gz CZBOWKWIYGHGNX-SSDOTTSWSA-N 0 0 195.259 0.768 10 0 ACAERN Cc1nnc(NC(=O)NCC2CC2)o1 606270568 1169694192 /nfs/dbraw/zinc/69/41/92/1169694192.db2.gz QKKKKVLHGUBGRH-UHFFFAOYSA-N 0 0 196.210 0.910 10 0 ACAERN CS(=O)(=O)N1CCC(CF)CC1 606270141 1169694360 /nfs/dbraw/zinc/69/43/60/1169694360.db2.gz XMNSWBTXPMNZMJ-UHFFFAOYSA-N 0 0 195.259 0.628 10 0 ACAERN CC(C)NC(=S)Nc1cn(C)nn1 606274008 1169694381 /nfs/dbraw/zinc/69/43/81/1169694381.db2.gz VZXISHQYTJFKCB-UHFFFAOYSA-N 0 0 199.283 0.510 10 0 ACAERN Cn1cc(NC(=S)NC2CC2)nn1 606271846 1169694502 /nfs/dbraw/zinc/69/45/02/1169694502.db2.gz CWAWPWNXHIBGEB-UHFFFAOYSA-N 0 0 197.267 0.264 10 0 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0 0 198.266 0.609 10 0 ACAERN O=C1CCN(C(=O)NCC2CC2)CC1 700993898 1169701969 /nfs/dbraw/zinc/70/19/69/1169701969.db2.gz ZNBPLRYJWSRKAF-UHFFFAOYSA-N 0 0 196.250 0.771 10 0 ACAERN CC(=O)CNC(=O)NCC1CC1 700991298 1169702051 /nfs/dbraw/zinc/70/20/51/1169702051.db2.gz GZMVIXLTKSYWDE-UHFFFAOYSA-N 0 0 170.212 0.285 10 0 ACAERN O=C(NCC1CC1)N1CC[C@@H](O)C1 701033617 1169702291 /nfs/dbraw/zinc/70/22/91/1169702291.db2.gz GYQODCPTQLWBFK-MRVPVSSYSA-N 0 0 184.239 0.173 10 0 ACAERN O=C1CCCN(C(=O)NCC2CC2)C1 700993877 1169702297 /nfs/dbraw/zinc/70/22/97/1169702297.db2.gz ZCBAGYAIAWTJIQ-UHFFFAOYSA-N 0 0 196.250 0.771 10 0 ACAERN O=C(NCc1ccno1)NCC1CC1 701024512 1169702457 /nfs/dbraw/zinc/70/24/57/1169702457.db2.gz FSGDZUXMXBVRPX-UHFFFAOYSA-N 0 0 195.222 0.884 10 0 ACAERN O=C(NCc1cc[nH]c1)c1cnc[nH]1 701121486 1169702494 /nfs/dbraw/zinc/70/24/94/1169702494.db2.gz FIQXFXRUMJVUQI-UHFFFAOYSA-N 0 0 190.206 0.668 10 0 ACAERN O=C(NCC1CC1)NC1(CO)CC1 701034559 1169702577 /nfs/dbraw/zinc/70/25/77/1169702577.db2.gz MSTRZFKCWSJWMS-UHFFFAOYSA-N 0 0 184.239 0.221 10 0 ACAERN O=C1CCN(C(=O)NCC2CC2)C1 700973424 1169702589 /nfs/dbraw/zinc/70/25/89/1169702589.db2.gz JCCQEQICLHOSQU-UHFFFAOYSA-N 0 0 182.223 0.381 10 0 ACAERN Cc1ncc(CN2CC(CO)C2)o1 700853043 1169702610 /nfs/dbraw/zinc/70/26/10/1169702610.db2.gz AGRCAQIDJKYGQP-UHFFFAOYSA-N 0 0 182.223 0.407 10 0 ACAERN CN1CC(NC(=O)NCC2CC2)C1 701037380 1169702627 /nfs/dbraw/zinc/70/26/27/1169702627.db2.gz GYDJISAGWNGIEO-UHFFFAOYSA-N 0 0 183.255 0.010 10 0 ACAERN O=C(NCC1CC1)NC1COC1 701101020 1169702681 /nfs/dbraw/zinc/70/26/81/1169702681.db2.gz AJHNPUKEQFVRLI-UHFFFAOYSA-N 0 0 170.212 0.094 10 0 ACAERN O=C(NCC1CC1)NC1CC(O)C1 701035722 1169702723 /nfs/dbraw/zinc/70/27/23/1169702723.db2.gz ZHQBKDGOIDEGCC-UHFFFAOYSA-N 0 0 184.239 0.219 10 0 ACAERN Cc1ncc(CN(C)[C@H](C)C(=O)[O-])o1 700840554 1169702736 /nfs/dbraw/zinc/70/27/36/1169702736.db2.gz MAWBARXCXCVJGT-ZCFIWIBFSA-N 0 0 198.222 0.888 10 0 ACAERN O=C(NCc1cn[nH]c1)c1cnc[nH]1 701122497 1169702689 /nfs/dbraw/zinc/70/26/89/1169702689.db2.gz SHNOWCHHHAMRPN-UHFFFAOYSA-N 0 0 191.194 0.063 10 0 ACAERN Cc1ncc(CN2CC(O)C2)o1 700849973 1169702784 /nfs/dbraw/zinc/70/27/84/1169702784.db2.gz MDUYVLAIMBNWFF-UHFFFAOYSA-N 0 0 168.196 0.160 10 0 ACAERN CC(=O)CCC(=O)Nc1ccnnc1 701943484 1169703381 /nfs/dbraw/zinc/70/33/81/1169703381.db2.gz FIKKVZYZMNRJHM-UHFFFAOYSA-N 0 0 193.206 0.784 10 0 ACAERN CCCNC(=O)NC1CSC1 702410391 1169703512 /nfs/dbraw/zinc/70/35/12/1169703512.db2.gz LJTQOSUTIRFFGR-UHFFFAOYSA-N 0 0 174.269 0.811 10 0 ACAERN CCO[C@@H]1CCN(C(=S)NC)C1 701835563 1169703705 /nfs/dbraw/zinc/70/37/05/1169703705.db2.gz XCPCYLBMFYEDCK-SSDOTTSWSA-N 0 0 188.296 0.602 10 0 ACAERN CCc1nnc(CC(=O)OC)o1 701949612 1169704097 /nfs/dbraw/zinc/70/40/97/1169704097.db2.gz SSMOMZYHXAAMFT-UHFFFAOYSA-N 0 0 170.168 0.348 10 0 ACAERN CC(=O)CCC(=O)Nc1cn(C)nn1 701946864 1169704270 /nfs/dbraw/zinc/70/42/70/1169704270.db2.gz ZARXGBTVCQPJLH-UHFFFAOYSA-N 0 0 196.210 0.123 10 0 ACAERN CCO[C@@H]1CCN(S(C)(=O)=O)C1 701793978 1169704364 /nfs/dbraw/zinc/70/43/64/1169704364.db2.gz AAVMWAFENRKSIY-SSDOTTSWSA-N 0 0 193.268 0.057 10 0 ACAERN CCONC(=O)c1cccnn1 701794226 1169704397 /nfs/dbraw/zinc/70/43/97/1169704397.db2.gz DRKDYQSXHWWFNH-UHFFFAOYSA-N 0 0 167.168 0.158 10 0 ACAERN CC(C)[C@H](O)CNc1cn(C)nn1 701737054 1169704553 /nfs/dbraw/zinc/70/45/53/1169704553.db2.gz HSILKBZRSXPAQD-SSDOTTSWSA-N 0 0 184.243 0.244 10 0 ACAERN Cc1ncc(Cn2cnccc2=O)o1 701840017 1169704598 /nfs/dbraw/zinc/70/45/98/1169704598.db2.gz BPJWLRFVGSWSQH-UHFFFAOYSA-N 0 0 191.190 0.588 10 0 ACAERN CC(=O)CN(C)Cc1ccnn1C 701873696 1169705118 /nfs/dbraw/zinc/70/51/18/1169705118.db2.gz GDYQLDQALUWLAC-UHFFFAOYSA-N 0 0 181.239 0.441 10 0 ACAERN Cn1cc(NC[C@@H](O)C(C)(C)C)nn1 701754686 1169705307 /nfs/dbraw/zinc/70/53/07/1169705307.db2.gz NHEURBZOEITJKK-SSDOTTSWSA-N 0 0 198.270 0.634 10 0 ACAERN CC(C)[C@@H](O)CNc1cn(C)nn1 701737057 1169705322 /nfs/dbraw/zinc/70/53/22/1169705322.db2.gz HSILKBZRSXPAQD-ZETCQYMHSA-N 0 0 184.243 0.244 10 0 ACAERN Cn1cc(NC[C@H](O)C(C)(C)C)nn1 701754690 1169705980 /nfs/dbraw/zinc/70/59/80/1169705980.db2.gz NHEURBZOEITJKK-ZETCQYMHSA-N 0 0 198.270 0.634 10 0 ACAERN CCNC(=O)N1CC[C@@H](OCC)C1 701748924 1169706045 /nfs/dbraw/zinc/70/60/45/1169706045.db2.gz DWYKCOYFHFNCJB-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN CC(C)S(=O)(=O)NC1CSC1 702424734 1169706154 /nfs/dbraw/zinc/70/61/54/1169706154.db2.gz JEYUHMNVINSXTH-UHFFFAOYSA-N 0 0 195.309 0.430 10 0 ACAERN CCCNC(=S)NC1CSC1 702399024 1169706182 /nfs/dbraw/zinc/70/61/82/1169706182.db2.gz ITBKQQHEVXCPSC-UHFFFAOYSA-N 0 0 190.337 0.976 10 0 ACAERN Cn1cc(Nc2ccc(N)nc2)nn1 701519034 1169706209 /nfs/dbraw/zinc/70/62/09/1169706209.db2.gz OFHNCYBFZKHCRI-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN O=C([C@@H]1C[C@@H]2C[C@@H]2C1)N1CC(CO)C1 702386414 1169706313 /nfs/dbraw/zinc/70/63/13/1169706313.db2.gz QTTXSVHYPJFXGH-MYJAWHEDSA-N 0 0 195.262 0.483 10 0 ACAERN C[C@@H]1CCN1C(=O)[C@H](N)C(F)(F)F 705520291 1169706761 /nfs/dbraw/zinc/70/67/61/1169706761.db2.gz WJUDCNSRIAJBFZ-UHNVWZDZSA-N 0 0 196.172 0.497 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1c1ccncn1 705397953 1169706787 /nfs/dbraw/zinc/70/67/87/1169706787.db2.gz IZZMUVQUHJFYGH-RKDXNWHRSA-N 0 0 193.250 0.826 10 0 ACAERN FCCOCCNc1nncs1 705411273 1169707305 /nfs/dbraw/zinc/70/73/05/1169707305.db2.gz NGTZMVFLEOLKPS-UHFFFAOYSA-N 0 0 191.231 0.936 10 0 ACAERN O=C(c1ccsn1)N1CC(CO)C1 705377642 1169707358 /nfs/dbraw/zinc/70/73/58/1169707358.db2.gz ZEDYMMYBFLRYLP-UHFFFAOYSA-N 0 0 198.247 0.207 10 0 ACAERN CCCNC(=O)NC1CC(CO)C1 705114467 1169707654 /nfs/dbraw/zinc/70/76/54/1169707654.db2.gz HIQYBHSFTQMJIT-UHFFFAOYSA-N 0 0 186.255 0.467 10 0 ACAERN C[C@@H]1C[C@@H](O)CCN1C(=O)NC1CC1 705475730 1169707709 /nfs/dbraw/zinc/70/77/09/1169707709.db2.gz DVVKVUQRWOOMRK-APPZFPTMSA-N 0 0 198.266 0.704 10 0 ACAERN C[C@H]1C[C@H](O)CCN1C(=O)NC1CC1 705475731 1169707736 /nfs/dbraw/zinc/70/77/36/1169707736.db2.gz DVVKVUQRWOOMRK-IONNQARKSA-N 0 0 198.266 0.704 10 0 ACAERN O=C([C@@H]1CC12CC2)N1CCC(O)CC1 705270315 1169707898 /nfs/dbraw/zinc/70/78/98/1169707898.db2.gz LREPUODGZIPCIP-VIFPVBQESA-N 0 0 195.262 0.770 10 0 ACAERN C[C@H]1C[C@H](O)CCN1Cc1ncc[nH]1 705330161 1169708311 /nfs/dbraw/zinc/70/83/11/1169708311.db2.gz CTPRPMKJBHVTEV-DTWKUNHWSA-N 0 0 195.266 0.755 10 0 ACAERN O=C([C@H]1CC12CC2)N1CCC(O)CC1 705270313 1169708394 /nfs/dbraw/zinc/70/83/94/1169708394.db2.gz LREPUODGZIPCIP-SECBINFHSA-N 0 0 195.262 0.770 10 0 ACAERN CCC1CN(S(=O)(=O)N(C)C)C1 704946456 1169708415 /nfs/dbraw/zinc/70/84/15/1169708415.db2.gz APZXIRWSWUQZBL-UHFFFAOYSA-N 0 0 192.284 0.135 10 0 ACAERN O=C(c1ccns1)N1CC(CO)C1 705369870 1169708689 /nfs/dbraw/zinc/70/86/89/1169708689.db2.gz LFPCLLRNEOQOTL-UHFFFAOYSA-N 0 0 198.247 0.207 10 0 ACAERN C[C@H]1CCN1C(=O)[C@H](N)C(F)(F)F 705520292 1169708744 /nfs/dbraw/zinc/70/87/44/1169708744.db2.gz WJUDCNSRIAJBFZ-WHFBIAKZSA-N 0 0 196.172 0.497 10 0 ACAERN C[C@H]1C[C@H](O)CCN1Cc1nc[nH]n1 705242358 1169708842 /nfs/dbraw/zinc/70/88/42/1169708842.db2.gz CVTYISOSEFUZNP-JGVFFNPUSA-N 0 0 196.254 0.150 10 0 ACAERN CCNC(=O)NCC1CC(OC)C1 705573810 1169708873 /nfs/dbraw/zinc/70/88/73/1169708873.db2.gz XFHRMTQBBKZKEI-UHFFFAOYSA-N 0 0 186.255 0.731 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1Cc1ncc[nH]1 705330164 1169708899 /nfs/dbraw/zinc/70/88/99/1169708899.db2.gz CTPRPMKJBHVTEV-RKDXNWHRSA-N 0 0 195.266 0.755 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1c1cccnn1 705397399 1169708916 /nfs/dbraw/zinc/70/89/16/1169708916.db2.gz HSAULQGUXYPVHL-RKDXNWHRSA-N 0 0 193.250 0.826 10 0 ACAERN C[C@H]1C[C@@H](O)CCN1Cc1ncc[nH]1 705330162 1169709027 /nfs/dbraw/zinc/70/90/27/1169709027.db2.gz CTPRPMKJBHVTEV-IUCAKERBSA-N 0 0 195.266 0.755 10 0 ACAERN C[C@@H]1C[C@@H](O)CCN1Cc1nc[nH]n1 705242360 1169709360 /nfs/dbraw/zinc/70/93/60/1169709360.db2.gz CVTYISOSEFUZNP-SFYZADRCSA-N 0 0 196.254 0.150 10 0 ACAERN C[C@H]1C[C@H](O)CCN1Cc1cc[nH]n1 705275678 1169709371 /nfs/dbraw/zinc/70/93/71/1169709371.db2.gz HEDYERGQKNLAKE-WCBMZHEXSA-N 0 0 195.266 0.755 10 0 ACAERN C[C@@H]1C[C@@H](O)CCN1Cc1ncc[nH]1 705330160 1169709493 /nfs/dbraw/zinc/70/94/93/1169709493.db2.gz CTPRPMKJBHVTEV-BDAKNGLRSA-N 0 0 195.266 0.755 10 0 ACAERN C[C@@H]1CCN1C(=O)[C@@H](N)C(F)(F)F 705520290 1169709607 /nfs/dbraw/zinc/70/96/07/1169709607.db2.gz WJUDCNSRIAJBFZ-RFZPGFLSSA-N 0 0 196.172 0.497 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1Cc1nc[nH]n1 705242355 1169709750 /nfs/dbraw/zinc/70/97/50/1169709750.db2.gz CVTYISOSEFUZNP-HTQZYQBOSA-N 0 0 196.254 0.150 10 0 ACAERN C[C@H]1CCN1C(=O)[C@@H](N)C(F)(F)F 705520288 1169709763 /nfs/dbraw/zinc/70/97/63/1169709763.db2.gz WJUDCNSRIAJBFZ-CRCLSJGQSA-N 0 0 196.172 0.497 10 0 ACAERN C[C@@H]1C[C@@H](O)CCN1Cc1cc[nH]n1 705275677 1169709957 /nfs/dbraw/zinc/70/99/57/1169709957.db2.gz HEDYERGQKNLAKE-SCZZXKLOSA-N 0 0 195.266 0.755 10 0 ACAERN C[C@H]1C[C@@H](O)CCN1Cc1nc[nH]n1 705242363 1169710098 /nfs/dbraw/zinc/71/00/98/1169710098.db2.gz CVTYISOSEFUZNP-YUMQZZPRSA-N 0 0 196.254 0.150 10 0 ACAERN CNC(=S)NCc1cncc(F)c1 706030736 1169710707 /nfs/dbraw/zinc/71/07/07/1169710707.db2.gz LQUYVSSXPDWDHK-UHFFFAOYSA-N 0 0 199.254 0.815 10 0 ACAERN COC(=O)CCO[C@H]1COC[C@@H]1C 705877163 1169710736 /nfs/dbraw/zinc/71/07/36/1169710736.db2.gz VWKOQERZIINPPF-YUMQZZPRSA-N 0 0 188.223 0.601 10 0 ACAERN CC(C)(O)C(=O)Nc1ccsn1 705795251 1169710963 /nfs/dbraw/zinc/71/09/63/1169710963.db2.gz UFQSOTCWZIMGMU-UHFFFAOYSA-N 0 0 186.236 0.853 10 0 ACAERN COC(=O)CO[C@H]1COC[C@@H]1C 705874157 1169710973 /nfs/dbraw/zinc/71/09/73/1169710973.db2.gz LBFOFXMERRDNIV-BQBZGAKWSA-N 0 0 174.196 0.211 10 0 ACAERN C[C@H]1COC[C@@H]1OC[C@@H](C)O 705816025 1169711050 /nfs/dbraw/zinc/71/10/50/1169711050.db2.gz SHSNMGGLZCVNJW-RNJXMRFFSA-N 0 0 160.213 0.419 10 0 ACAERN Cn1cc(Nc2cccnc2N)nn1 706093146 1169712666 /nfs/dbraw/zinc/71/26/66/1169712666.db2.gz RHRQTFXDCCXOTB-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN COC(C[N@@H+]1CC[C@@H]1C)OC 706748645 1169713262 /nfs/dbraw/zinc/71/32/62/1169713262.db2.gz LCMIBKVBTOAIPL-ZETCQYMHSA-N 0 0 159.229 0.700 10 0 ACAERN CCO[C@@H]1CCN(C(=O)NC2CC2)C1 706515642 1169713356 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ACAERN CCN1CC[C@@H]1C(=O)NC1(C)CC1 1146799733 1169791996 /nfs/dbraw/zinc/79/19/96/1169791996.db2.gz OYYGCQUBGNRBNC-MRVPVSSYSA-N 0 0 182.267 0.749 10 0 ACAERN CCN1CC[C@H]1C(=O)NC1(C)CC1 1146799734 1169792042 /nfs/dbraw/zinc/79/20/42/1169792042.db2.gz OYYGCQUBGNRBNC-QMMMGPOBSA-N 0 0 182.267 0.749 10 0 ACAERN CN(C)C(=O)c1ccn2ncnc2c1 1155579816 1169792516 /nfs/dbraw/zinc/79/25/16/1169792516.db2.gz WLQKZNDCYQZYGC-UHFFFAOYSA-N 0 0 190.206 0.431 10 0 ACAERN CN(C)C(=O)c1cnc2nccn2c1 1155907374 1169794530 /nfs/dbraw/zinc/79/45/30/1169794530.db2.gz HUHLCQHFUCOATM-UHFFFAOYSA-N 0 0 190.206 0.431 10 0 ACAERN O=C1CN(c2ncccc2F)C1 1166733569 1169797013 /nfs/dbraw/zinc/79/70/13/1169797013.db2.gz AEISALWCXMCTDQ-UHFFFAOYSA-N 0 0 166.155 0.610 10 0 ACAERN O=C(Cc1ccon1)Nn1cccn1 1166675708 1169797078 /nfs/dbraw/zinc/79/70/78/1169797078.db2.gz YYRCALXEXOWYDG-UHFFFAOYSA-N 0 0 192.178 0.184 10 0 ACAERN Cc1cc(C)nc(N2CC(=O)C2)n1 1166733674 1169797104 /nfs/dbraw/zinc/79/71/04/1169797104.db2.gz CZTPKXRAUZZCTA-UHFFFAOYSA-N 0 0 177.207 0.483 10 0 ACAERN COc1ncnc(N2CC(=O)C2)c1C 1166732791 1169797133 /nfs/dbraw/zinc/79/71/33/1169797133.db2.gz GZAHBSDBWPPRAX-UHFFFAOYSA-N 0 0 193.206 0.183 10 0 ACAERN O=C1CN(c2ncc(C3CC3)cn2)C1 1166732520 1169797221 /nfs/dbraw/zinc/79/72/21/1169797221.db2.gz ANBVKRBQAZJPER-UHFFFAOYSA-N 0 0 189.218 0.743 10 0 ACAERN O=C1CN(c2ncnc3c2CCC3)C1 1166734016 1169797234 /nfs/dbraw/zinc/79/72/34/1169797234.db2.gz GLUKWBAHXNRQLH-UHFFFAOYSA-N 0 0 189.218 0.354 10 0 ACAERN CSc1cc(N2CC(=O)C2)ncn1 1166733710 1169797278 /nfs/dbraw/zinc/79/72/78/1169797278.db2.gz FGUPTTXOQGVBFR-UHFFFAOYSA-N 0 0 195.247 0.588 10 0 ACAERN CC(C)c1cc(N2CC(=O)C2)ncn1 1166733216 1169797315 /nfs/dbraw/zinc/79/73/15/1169797315.db2.gz OGYMLOBDRTZPRV-UHFFFAOYSA-N 0 0 191.234 0.989 10 0 ACAERN CSc1ccnc(N2CC(=O)C2)n1 1166734090 1169797327 /nfs/dbraw/zinc/79/73/27/1169797327.db2.gz JZINEBFGLZZCHJ-UHFFFAOYSA-N 0 0 195.247 0.588 10 0 ACAERN CCOc1cccc(N2CC(=O)C2)n1 1166732775 1169797486 /nfs/dbraw/zinc/79/74/86/1169797486.db2.gz GHASBSLGNJJSDM-UHFFFAOYSA-N 0 0 192.218 0.869 10 0 ACAERN CCc1cc(N2CC(=O)C2)nc(C)n1 1166733963 1169797528 /nfs/dbraw/zinc/79/75/28/1169797528.db2.gz YMZUYXQPZQGGGP-UHFFFAOYSA-N 0 0 191.234 0.737 10 0 ACAERN CCc1nccc(N2CC(=O)C2)n1 1166733205 1169797584 /nfs/dbraw/zinc/79/75/84/1169797584.db2.gz NRZKXUZGWVQTOX-UHFFFAOYSA-N 0 0 177.207 0.428 10 0 ACAERN O=C1CN(c2ccc3c(n2)CCC3)C1 1166733261 1169797673 /nfs/dbraw/zinc/79/76/73/1169797673.db2.gz QIHPAXHSBURNIC-UHFFFAOYSA-N 0 0 188.230 0.959 10 0 ACAERN Cc1ncc(C)c(N2CC(=O)C2)n1 1166733983 1169797795 /nfs/dbraw/zinc/79/77/95/1169797795.db2.gz YZUVGPPILFGCRQ-UHFFFAOYSA-N 0 0 177.207 0.483 10 0 ACAERN COc1cc(C)cc(N2CC(=O)C2)n1 1166733203 1169797837 /nfs/dbraw/zinc/79/78/37/1169797837.db2.gz NQTMKYFUAOARRM-UHFFFAOYSA-N 0 0 192.218 0.788 10 0 ACAERN Cc1c[nH]cc1C(=O)Nn1cccn1 1166674378 1169797866 /nfs/dbraw/zinc/79/78/66/1169797866.db2.gz IEARYPIXEMIJAY-UHFFFAOYSA-N 0 0 190.206 0.904 10 0 ACAERN O=C1CN(c2ccnc(C3CC3)n2)C1 1166733986 1169797937 /nfs/dbraw/zinc/79/79/37/1169797937.db2.gz ZBAJUZUKEGSYFL-UHFFFAOYSA-N 0 0 189.218 0.743 10 0 ACAERN O=C1CN(c2ncc(Cl)cn2)C1 1166733601 1169798037 /nfs/dbraw/zinc/79/80/37/1169798037.db2.gz AUIJRVCUTFIWIJ-UHFFFAOYSA-N 0 0 183.598 0.519 10 0 ACAERN Cc1ncnc(N2CC(=O)C2)c1C 1166733553 1169798205 /nfs/dbraw/zinc/79/82/05/1169798205.db2.gz QVXGAKXVXXIOAF-UHFFFAOYSA-N 0 0 177.207 0.483 10 0 ACAERN CCOc1ccnc(N2CC(=O)C2)c1 1166733620 1169798302 /nfs/dbraw/zinc/79/83/02/1169798302.db2.gz SHKCDJNGKVLFOX-UHFFFAOYSA-N 0 0 192.218 0.869 10 0 ACAERN O=C1CN(c2ccnc3ccnn23)C1 1166734043 1169798324 /nfs/dbraw/zinc/79/83/24/1169798324.db2.gz IDRJAHNNGATZTJ-UHFFFAOYSA-N 0 0 188.190 0.118 10 0 ACAERN CCc1nccnc1N1CC(=O)C1 1166732547 1169798425 /nfs/dbraw/zinc/79/84/25/1169798425.db2.gz BELRAKNJUXCXKN-UHFFFAOYSA-N 0 0 177.207 0.428 10 0 ACAERN Cc1ccnnc1N1CC(=O)C1 1166733629 1169798446 /nfs/dbraw/zinc/79/84/46/1169798446.db2.gz BRRUMMVIXVNUHC-UHFFFAOYSA-N 0 0 163.180 0.174 10 0 ACAERN Cn1cncc1C(=O)Nn1cccn1 1166675503 1169798581 /nfs/dbraw/zinc/79/85/81/1169798581.db2.gz XFLBZLCKFUKDCQ-UHFFFAOYSA-N 0 0 191.194 0.001 10 0 ACAERN CC(C)c1nccc(N2CC(=O)C2)n1 1166732630 1169798644 /nfs/dbraw/zinc/79/86/44/1169798644.db2.gz CXDQZOFPJOCOQR-UHFFFAOYSA-N 0 0 191.234 0.989 10 0 ACAERN Cc1ccnc(N2CC(=O)C2)c1F 1166732836 1169798675 /nfs/dbraw/zinc/79/86/75/1169798675.db2.gz JSHGZIJOZDNVJS-UHFFFAOYSA-N 0 0 180.182 0.918 10 0 ACAERN N#C[N-]C(=O)[C@@H]([NH3+])CC1CCC1 1220226668 1169824185 /nfs/dbraw/zinc/82/41/85/1169824185.db2.gz VNSNEYBNWIFQCB-ZETCQYMHSA-N 0 0 167.212 0.101 10 0 ACAERN CN(C)C(=O)c1nnc(C2CC2)o1 1254037915 1169853062 /nfs/dbraw/zinc/85/30/62/1169853062.db2.gz SMOVIJZRKOBHIG-UHFFFAOYSA-N 0 0 181.195 0.649 10 0 ACAERN CCCCc1cn(CCO)nn1 1254105926 1169857310 /nfs/dbraw/zinc/85/73/10/1169857310.db2.gz KOCRUAQUOXFDII-UHFFFAOYSA-N 0 0 169.228 0.613 10 0 ACAERN C[C@@H]1CCN1[C@H]1CCS(=O)(=O)C1 1254330154 1169863803 /nfs/dbraw/zinc/86/38/03/1169863803.db2.gz KSFXYBKSQDMULG-SFYZADRCSA-N 0 0 189.280 0.268 10 0 ACAERN C[C@@H]1CCN1[C@@H]1CCS(=O)(=O)C1 1254330151 1169865599 /nfs/dbraw/zinc/86/55/99/1169865599.db2.gz KSFXYBKSQDMULG-HTQZYQBOSA-N 0 0 189.280 0.268 10 0 ACAERN CC(C)(CO)NC(=O)Cc1ccon1 1254287517 1169868563 /nfs/dbraw/zinc/86/85/63/1169868563.db2.gz FZXCHAISVBRYEC-UHFFFAOYSA-N 0 0 198.222 0.104 10 0 ACAERN C[C@H]1CCN1[C@H]1CCS(=O)(=O)C1 1254330155 1169867211 /nfs/dbraw/zinc/86/72/11/1169867211.db2.gz KSFXYBKSQDMULG-YUMQZZPRSA-N 0 0 189.280 0.268 10 0 ACAERN C[C@H]1CCN1[C@@H]1CCS(=O)(=O)C1 1254330153 1169867518 /nfs/dbraw/zinc/86/75/18/1169867518.db2.gz KSFXYBKSQDMULG-JGVFFNPUSA-N 0 0 189.280 0.268 10 0 ACAERN C1COC[C@@H](N2C[C@@H]3C[C@H](C2)O3)C1 1254382915 1169876292 /nfs/dbraw/zinc/87/62/92/1169876292.db2.gz RYKNULPQEZAHNK-LPEHRKFASA-N 0 0 183.251 0.639 10 0 ACAERN C1COC[C@H](N2C[C@@H]3C[C@H](C2)O3)C1 1254382914 1169876795 /nfs/dbraw/zinc/87/67/95/1169876795.db2.gz RYKNULPQEZAHNK-BBBLOLIVSA-N 0 0 183.251 0.639 10 0 ACAERN O=C(c1ccnnc1)N1CC(F)(F)C1 1254392145 1169879801 /nfs/dbraw/zinc/87/98/01/1169879801.db2.gz YVYAOUYDASRZAG-UHFFFAOYSA-N 0 0 199.160 0.568 10 0 ACAERN CC(=O)CCN(C)C(=O)c1cnco1 1254996274 1169893907 /nfs/dbraw/zinc/89/39/07/1169893907.db2.gz JIDFCKBZIPLPHQ-UHFFFAOYSA-N 0 0 196.206 0.726 10 0 ACAERN C1CON(C2CCOCC2)C1 1255038686 1169899482 /nfs/dbraw/zinc/89/94/82/1169899482.db2.gz MOBWKXKFSGROKQ-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN CCc1nnc([C@@H]2[C@H]3COC[C@H]32)o1 1255050345 1169901172 /nfs/dbraw/zinc/90/11/72/1169901172.db2.gz CNWIPHIWZVIVLU-BDINMYNLSA-N 0 0 180.207 0.992 10 0 ACAERN O=C(Cc1ccco1)N1CC(CO)C1 1255148475 1169907666 /nfs/dbraw/zinc/90/76/66/1169907666.db2.gz LHNSDEPTYLTIHL-UHFFFAOYSA-N 0 0 195.218 0.273 10 0 ACAERN c1nnc([C@H]2CCOC2)o1 1255504252 1169942191 /nfs/dbraw/zinc/94/21/91/1169942191.db2.gz KLKVVVSRHKEJTH-YFKPBYRVSA-N 0 0 140.142 0.574 10 0 ACAERN c1nnc([C@@H]2CCOC2)o1 1255504237 1169942592 /nfs/dbraw/zinc/94/25/92/1169942592.db2.gz KLKVVVSRHKEJTH-RXMQYKEDSA-N 0 0 140.142 0.574 10 0 ACAERN COC[C@H](C)N1C[C@@H]2C[C@H](C1)O2 1255577117 1169955288 /nfs/dbraw/zinc/95/52/88/1169955288.db2.gz ZBEFZCLGKKSFSL-XHNCKOQMSA-N 0 0 171.240 0.494 10 0 ACAERN CN(CCCCO)C(=O)c1cocn1 1255632451 1169956281 /nfs/dbraw/zinc/95/62/81/1169956281.db2.gz JCRHIHMDHVBEMY-UHFFFAOYSA-N 0 0 198.222 0.519 10 0 ACAERN COC[C@@H](C)N1C[C@@H]2C[C@H](C1)O2 1255577116 1169957232 /nfs/dbraw/zinc/95/72/32/1169957232.db2.gz ZBEFZCLGKKSFSL-HLTSFMKQSA-N 0 0 171.240 0.494 10 0 ACAERN Cc1nc(C(=O)N(C)[C@@H](C)CO)co1 1256696619 1169973472 /nfs/dbraw/zinc/97/34/72/1169973472.db2.gz HIHKXNJOFZMIMU-LURJTMIESA-N 0 0 198.222 0.436 10 0 ACAERN CCC(CC)[N@@H+]1CCN(C)C(=O)C1 1257294185 1169991202 /nfs/dbraw/zinc/99/12/02/1169991202.db2.gz IFHXURAVDLZXDV-UHFFFAOYSA-N 0 0 184.283 0.949 10 0 ACAERN CCC(CC)[N@H+]1CC(=O)N[C@@H](C)C1 1257294867 1169992055 /nfs/dbraw/zinc/99/20/55/1169992055.db2.gz SNCUGFIFBHXCST-QMMMGPOBSA-N 0 0 184.283 0.995 10 0 ACAERN CCC(CC)[N@H+]1CC(=O)N[C@H](C)C1 1257294864 1169992892 /nfs/dbraw/zinc/99/28/92/1169992892.db2.gz SNCUGFIFBHXCST-MRVPVSSYSA-N 0 0 184.283 0.995 10 0 ACAERN CC(C)NC(=O)CCn1ccc(N)n1 54048431 566256747 /nfs/dbraw/zinc/25/67/47/566256747.db2.gz DBENIRDOHXQMJW-UHFFFAOYSA-N 0 0 196.254 0.380 10 0 ACAERN Nc1nn(CCCCO)cc1Cl 69759640 566259783 /nfs/dbraw/zinc/25/97/83/566259783.db2.gz WMLXYGHRPFVXTC-UHFFFAOYSA-N 0 0 189.646 0.891 10 0 ACAERN Cc1cn(CCC(=O)N(C)C)nc1N 69760206 566260219 /nfs/dbraw/zinc/26/02/19/566260219.db2.gz HCBRPRODOMGXIC-UHFFFAOYSA-N 0 0 196.254 0.252 10 0 ACAERN Cc1cn(CC(=O)OC(C)C)nc1N 69760250 566260345 /nfs/dbraw/zinc/26/03/45/566260345.db2.gz QRRUORFURXNCPN-UHFFFAOYSA-N 0 0 197.238 0.725 10 0 ACAERN CC(C)OCCCS(N)(=O)=O 70048687 566260370 /nfs/dbraw/zinc/26/03/70/566260370.db2.gz PEAQNLKVXDEOTJ-UHFFFAOYSA-N 0 0 181.257 0.090 10 0 ACAERN CCOC(=O)[C@H](C)n1cc(C)c(N)n1 69760300 566260573 /nfs/dbraw/zinc/26/05/73/566260573.db2.gz ZHNGYNGBEHWYMP-ZETCQYMHSA-N 0 0 197.238 0.898 10 0 ACAERN CCNC(=O)CCn1cc(C)c(N)n1 69760233 566260619 /nfs/dbraw/zinc/26/06/19/566260619.db2.gz FBZCYQUVYCUMFJ-UHFFFAOYSA-N 0 0 196.254 0.300 10 0 ACAERN COCCOCCn1cc(C)c(N)n1 70027335 566260800 /nfs/dbraw/zinc/26/08/00/566260800.db2.gz UOWSMVIOHZYWAW-UHFFFAOYSA-N 0 0 199.254 0.437 10 0 ACAERN Cc1cn(CCCCCO)nc1N 69760371 566260833 /nfs/dbraw/zinc/26/08/33/566260833.db2.gz STSHDYWSMITHGZ-UHFFFAOYSA-N 0 0 183.255 0.936 10 0 ACAERN COC(=O)CCn1cc(N)cn1 68959431 566260842 /nfs/dbraw/zinc/26/08/42/566260842.db2.gz LCLBPESDHAQCHN-UHFFFAOYSA-N 0 0 169.184 0.028 10 0 ACAERN Cc1cn(Cc2cnoc2)nc1N 69760265 566260991 /nfs/dbraw/zinc/26/09/91/566260991.db2.gz MZNQJYPNWQKGNF-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN COC(=O)CCCn1cc(C)c(N)n1 69760201 566261055 /nfs/dbraw/zinc/26/10/55/566261055.db2.gz HHPAXAWXAXZYQS-UHFFFAOYSA-N 0 0 197.238 0.727 10 0 ACAERN CCCNC(=O)Cn1cc(C)c(N)n1 69760257 566261068 /nfs/dbraw/zinc/26/10/68/566261068.db2.gz 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NOKKXENLNHWTRV-RULNZFCNSA-N 0 0 194.234 0.725 10 0 ACAERN C[C@@H]1NC(=O)N([C@H]2[C@H]3CCC[C@H]32)C1=O 349085332 566303981 /nfs/dbraw/zinc/30/39/81/566303981.db2.gz NOKKXENLNHWTRV-HSNKUXOKSA-N 0 0 194.234 0.725 10 0 ACAERN O=C1N[C@H](CF)C(=O)N1C1CC=CC1 349010555 566304182 /nfs/dbraw/zinc/30/41/82/566304182.db2.gz OMZSSPQMCLGWMN-SSDOTTSWSA-N 0 0 198.197 0.595 10 0 ACAERN CC[C@@H]1NC(=O)N(C[C@H]2C[C@H]2C)C1=O 348775265 566304224 /nfs/dbraw/zinc/30/42/24/566304224.db2.gz LDWNSIMJPIVFQG-PRJMDXOYSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@H]1NC(=O)N([C@@H]2[C@H]3CCC[C@H]32)C1=O 349085333 566304252 /nfs/dbraw/zinc/30/42/52/566304252.db2.gz NOKKXENLNHWTRV-NGJRWZKOSA-N 0 0 194.234 0.725 10 0 ACAERN CN1CC(=O)N([C@@H]2[C@H]3CCC[C@H]32)C1=O 349085307 566304274 /nfs/dbraw/zinc/30/42/74/566304274.db2.gz NINWWCBSMFIIKO-QMSLJYSESA-N 0 0 194.234 0.679 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)N(C)CCO 379392050 566304925 /nfs/dbraw/zinc/30/49/25/566304925.db2.gz RDHGIELYZDZJHO-BDAKNGLRSA-N 0 0 185.267 0.729 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)N(C)CCO 379392053 566304984 /nfs/dbraw/zinc/30/49/84/566304984.db2.gz RDHGIELYZDZJHO-RKDXNWHRSA-N 0 0 185.267 0.729 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)N(C)CCO 379392052 566305236 /nfs/dbraw/zinc/30/52/36/566305236.db2.gz RDHGIELYZDZJHO-IUCAKERBSA-N 0 0 185.267 0.729 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)N(C)CCO 379392051 566305438 /nfs/dbraw/zinc/30/54/38/566305438.db2.gz RDHGIELYZDZJHO-DTWKUNHWSA-N 0 0 185.267 0.729 10 0 ACAERN c1nc(CNCCN2CCC2)co1 379392191 566305463 /nfs/dbraw/zinc/30/54/63/566305463.db2.gz RHPYDCJSNAFDCX-UHFFFAOYSA-N 0 0 181.239 0.470 10 0 ACAERN O=C1CCO[C@@]12CCSC2 675079147 566311453 /nfs/dbraw/zinc/31/14/53/566311453.db2.gz PYBHOZHOWLQISZ-SSDOTTSWSA-N 0 0 158.222 0.852 10 0 ACAERN C[C@H]1[NH2+][C@H](CC(=O)[O-])CS1 675078997 566311742 /nfs/dbraw/zinc/31/17/42/566311742.db2.gz OYKJRXOTBJMGEM-CRCLSJGQSA-N 0 0 161.226 0.512 10 0 ACAERN O[C@H]1CCOC12CCOCC2 675079248 566311850 /nfs/dbraw/zinc/31/18/50/566311850.db2.gz BMVXYQUMRJMVBH-ZETCQYMHSA-N 0 0 158.197 0.317 10 0 ACAERN CCCCn1nncc1C(=O)COC 675079268 566312471 /nfs/dbraw/zinc/31/24/71/566312471.db2.gz BRCULLRRLRMYAJ-UHFFFAOYSA-N 0 0 197.238 0.907 10 0 ACAERN C[C@H]1[NH2+][C@@H](CC(=O)[O-])CS1 675079006 566312623 /nfs/dbraw/zinc/31/26/23/566312623.db2.gz OYKJRXOTBJMGEM-WHFBIAKZSA-N 0 0 161.226 0.512 10 0 ACAERN O[C@@H]1CCOC12CCOCC2 675079247 566312980 /nfs/dbraw/zinc/31/29/80/566312980.db2.gz BMVXYQUMRJMVBH-SSDOTTSWSA-N 0 0 158.197 0.317 10 0 ACAERN C[C@@H]1[NH2+][C@H](CC(=O)[O-])CS1 675078999 566312994 /nfs/dbraw/zinc/31/29/94/566312994.db2.gz OYKJRXOTBJMGEM-RFZPGFLSSA-N 0 0 161.226 0.512 10 0 ACAERN O=C1CCO[C@]12CCSC2 675079148 566313012 /nfs/dbraw/zinc/31/30/12/566313012.db2.gz PYBHOZHOWLQISZ-ZETCQYMHSA-N 0 0 158.222 0.852 10 0 ACAERN C[C@@H]1[NH2+][C@@H](CC(=O)[O-])CS1 675079002 566313398 /nfs/dbraw/zinc/31/33/98/566313398.db2.gz OYKJRXOTBJMGEM-UHNVWZDZSA-N 0 0 161.226 0.512 10 0 ACAERN CC[C@H](C)N1CC(S(C)(=O)=O)C1 1257442296 1170030902 /nfs/dbraw/zinc/03/09/02/1170030902.db2.gz GUBURDNUZODFCJ-ZETCQYMHSA-N 0 0 191.296 0.514 10 0 ACAERN CC[C@@H](C)N1CC(S(C)(=O)=O)C1 1257442295 1170033395 /nfs/dbraw/zinc/03/33/95/1170033395.db2.gz GUBURDNUZODFCJ-SSDOTTSWSA-N 0 0 191.296 0.514 10 0 ACAERN C[C@H](CC1CC1)[N@@H+]1CCN(C)C(=O)C1 1258457906 1170069770 /nfs/dbraw/zinc/06/97/70/1170069770.db2.gz NAMGSXSGDFYLIB-SECBINFHSA-N 0 0 196.294 0.949 10 0 ACAERN C[C@@H](CC1CC1)[N@@H+]1CCN(C)C(=O)C1 1258457958 1170071614 /nfs/dbraw/zinc/07/16/14/1170071614.db2.gz NAMGSXSGDFYLIB-VIFPVBQESA-N 0 0 196.294 0.949 10 0 ACAERN C[C@@H](CC1CC1)[N@@H+]1CCNC(=O)[C@H]1C 1258464560 1170072778 /nfs/dbraw/zinc/07/27/78/1170072778.db2.gz TTWWTCSPJDDWBQ-DTWKUNHWSA-N 0 0 196.294 0.995 10 0 ACAERN C[C@H](CC1CC1)[N@@H+]1CCNC(=O)[C@H]1C 1258464562 1170074665 /nfs/dbraw/zinc/07/46/65/1170074665.db2.gz TTWWTCSPJDDWBQ-RKDXNWHRSA-N 0 0 196.294 0.995 10 0 ACAERN C[C@H]1C(=O)NCC[N@H+]1[C@H](C)CC1CC1 1258464558 1170072991 /nfs/dbraw/zinc/07/29/91/1170072991.db2.gz TTWWTCSPJDDWBQ-BDAKNGLRSA-N 0 0 196.294 0.995 10 0 ACAERN C[C@@H](CC1CC1)[N@@H+]1CCNC(=O)[C@@H]1C 1258464561 1170073344 /nfs/dbraw/zinc/07/33/44/1170073344.db2.gz TTWWTCSPJDDWBQ-IUCAKERBSA-N 0 0 196.294 0.995 10 0 ACAERN O=S(=O)(NC12CC(C1)C2)C(F)F 1259960779 1170106806 /nfs/dbraw/zinc/10/68/06/1170106806.db2.gz LJYXZKKMHKUZJC-UHFFFAOYSA-N 0 0 197.206 0.681 10 0 ACAERN O=S(=O)(C(F)F)N1C[C@H]2C[C@H]2C1 1259952121 1170107101 /nfs/dbraw/zinc/10/71/01/1170107101.db2.gz WRSNTTKQKUYZAH-SYDPRGILSA-N 0 0 197.206 0.491 10 0 ACAERN C[C@H]1C[C@@H]1NS(=O)(=O)C(F)F 1259949813 1170107709 /nfs/dbraw/zinc/10/77/09/1170107709.db2.gz LEUJGDCOERKJGM-IMJSIDKUSA-N 0 0 185.195 0.537 10 0 ACAERN O=S(=O)(C(F)F)N1CC=CC1 1259949832 1170107952 /nfs/dbraw/zinc/10/79/52/1170107952.db2.gz MGRKINVPBSXUKP-UHFFFAOYSA-N 0 0 183.179 0.411 10 0 ACAERN O=S(=O)(NC12CC(C1)C2)C1CC1 1259278075 1170108167 /nfs/dbraw/zinc/10/81/67/1170108167.db2.gz ZIIMQDDYIHBXQW-UHFFFAOYSA-N 0 0 187.264 0.621 10 0 ACAERN C[C@@H]1C[C@@H]1NS(=O)(=O)C(F)F 1259949812 1170108577 /nfs/dbraw/zinc/10/85/77/1170108577.db2.gz LEUJGDCOERKJGM-DMTCNVIQSA-N 0 0 185.195 0.537 10 0 ACAERN C[C@H]1C[C@H]1NS(=O)(=O)C(F)F 1259949814 1170108704 /nfs/dbraw/zinc/10/87/04/1170108704.db2.gz LEUJGDCOERKJGM-IUYQGCFVSA-N 0 0 185.195 0.537 10 0 ACAERN CC[C@H](C)S(=O)(=O)N1CC(F)C1 1260723070 1170109359 /nfs/dbraw/zinc/10/93/59/1170109359.db2.gz ANRCMVQYRKMHAV-LURJTMIESA-N 0 0 195.259 0.768 10 0 ACAERN CC[C@@H](C)S(=O)(=O)N1CC(F)C1 1260723071 1170110322 /nfs/dbraw/zinc/11/03/22/1170110322.db2.gz ANRCMVQYRKMHAV-ZCFIWIBFSA-N 0 0 195.259 0.768 10 0 ACAERN NS(=O)(=O)NC1(CC2CC2)CC1 1260085049 1170110504 /nfs/dbraw/zinc/11/05/04/1170110504.db2.gz OMDDPWAZDLPGGN-UHFFFAOYSA-N 0 0 190.268 0.112 10 0 ACAERN CC[C@H](C)S(=O)(=O)N[C@@H]1C[C@H]1F 1260746243 1170111012 /nfs/dbraw/zinc/11/10/12/1170111012.db2.gz JXZYXIYDFWKNIG-RRKCRQDMSA-N 0 0 195.259 0.815 10 0 ACAERN O=C1CC[C@@H](C(=O)NC2CC2)CCN1 1261235470 1170111799 /nfs/dbraw/zinc/11/17/99/1170111799.db2.gz VBBKZBBCWMDYOE-SSDOTTSWSA-N 0 0 196.250 0.181 10 0 ACAERN O=C1CC[C@H](C(=O)NC2CC2)CCN1 1261235471 1170112318 /nfs/dbraw/zinc/11/23/18/1170112318.db2.gz VBBKZBBCWMDYOE-ZETCQYMHSA-N 0 0 196.250 0.181 10 0 ACAERN Cc1ncc(C)c(NCCCO)n1 1261252374 1170112402 /nfs/dbraw/zinc/11/24/02/1170112402.db2.gz IJKJRMNICZXNJV-UHFFFAOYSA-N 0 0 181.239 0.888 10 0 ACAERN CO[C@H](C)CC(=O)NOC(C)C 1261288309 1170112602 /nfs/dbraw/zinc/11/26/02/1170112602.db2.gz CNRUGJNNWVFVDT-SSDOTTSWSA-N 0 0 175.228 0.868 10 0 ACAERN Cc1nnc(CC(=O)N2CCCO2)o1 1261218000 1170112923 /nfs/dbraw/zinc/11/29/23/1170112923.db2.gz FHMKXRIJJRDUMS-UHFFFAOYSA-N 0 0 197.194 0.084 10 0 ACAERN Cc1nnc(CC(=O)N2CC(C)C2)o1 1261218998 1170113405 /nfs/dbraw/zinc/11/34/05/1170113405.db2.gz NSWPLLFZCMAYGJ-UHFFFAOYSA-N 0 0 195.222 0.399 10 0 ACAERN CO[C@@H](C)CC(=O)NOC(C)C 1261288310 1170113411 /nfs/dbraw/zinc/11/34/11/1170113411.db2.gz CNRUGJNNWVFVDT-ZETCQYMHSA-N 0 0 175.228 0.868 10 0 ACAERN CC1(NC(=O)CC(F)(F)CN)CC1 1261530449 1170114737 /nfs/dbraw/zinc/11/47/37/1170114737.db2.gz DTTUXPWUSPOUSE-UHFFFAOYSA-N 0 0 192.209 0.639 10 0 ACAERN CC[N@H+](CCOCC(=O)[O-])C1CC1 1261516408 1170114820 /nfs/dbraw/zinc/11/48/20/1170114820.db2.gz NTSIOEPLCTWODV-UHFFFAOYSA-N 0 0 187.239 0.572 10 0 ACAERN O=C(OCCO)C1(CF)CCC1 1261458127 1170115453 /nfs/dbraw/zinc/11/54/53/1170115453.db2.gz MGVGWCYLODKXLM-UHFFFAOYSA-N 0 0 176.187 0.662 10 0 ACAERN O=C(NCCCO)C1(CF)CCC1 1261498972 1170115889 /nfs/dbraw/zinc/11/58/89/1170115889.db2.gz XEVYTLLKYLZRKG-UHFFFAOYSA-N 0 0 189.230 0.625 10 0 ACAERN CC(C)CCN1CC2(CNC(=O)O2)C1 1261387498 1170115946 /nfs/dbraw/zinc/11/59/46/1170115946.db2.gz DBDXYTNMRJMBIB-UHFFFAOYSA-N 0 0 198.266 0.827 10 0 ACAERN CCS(=O)(=O)Cc1cnn(C)c1 1261505465 1170116031 /nfs/dbraw/zinc/11/60/31/1170116031.db2.gz LPKJWCSHOUJETO-UHFFFAOYSA-N 0 0 188.252 0.355 10 0 ACAERN C[C@H]1CN(Cc2nc[nH]n2)[C@H]1C 1261639669 1170116459 /nfs/dbraw/zinc/11/64/59/1170116459.db2.gz 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1261571579 1170117989 /nfs/dbraw/zinc/11/79/89/1170117989.db2.gz FYVPBLIUFWEATA-UHFFFAOYSA-N 0 0 193.210 0.910 10 0 ACAERN Cc1ncc(C)c(SCC(N)=O)n1 1261559782 1170118002 /nfs/dbraw/zinc/11/80/02/1170118002.db2.gz YZCGMXQNNLAGAL-UHFFFAOYSA-N 0 0 197.263 0.671 10 0 ACAERN CC(=O)N1CC[C@@H](O)CC12CCC2 1261636904 1170118140 /nfs/dbraw/zinc/11/81/40/1170118140.db2.gz ZSDZXDXODNXCPQ-SECBINFHSA-N 0 0 183.251 0.912 10 0 ACAERN CC(=O)NC(=O)CSC1CCC1 1261598413 1170118174 /nfs/dbraw/zinc/11/81/74/1170118174.db2.gz ZKWMMYBXXHDGQL-UHFFFAOYSA-N 0 0 187.264 0.935 10 0 ACAERN CC(=O)N1CC[C@H](O)CC12CCC2 1261636905 1170118224 /nfs/dbraw/zinc/11/82/24/1170118224.db2.gz ZSDZXDXODNXCPQ-VIFPVBQESA-N 0 0 183.251 0.912 10 0 ACAERN Cn1ccc(=O)n1CC[C@@H]1CCOC1 1261657169 1170118980 /nfs/dbraw/zinc/11/89/80/1170118980.db2.gz UUGURNVWGPYDOU-SECBINFHSA-N 0 0 196.250 0.613 10 0 ACAERN Cn1ccc(=O)n1CC[C@H]1CCOC1 1261657170 1170119071 /nfs/dbraw/zinc/11/90/71/1170119071.db2.gz UUGURNVWGPYDOU-VIFPVBQESA-N 0 0 196.250 0.613 10 0 ACAERN c1c([C@@H]2CCOC2)nnn1C1COC1 1261846746 1170119818 /nfs/dbraw/zinc/11/98/18/1170119818.db2.gz XBCSRECWTHHCSH-SSDOTTSWSA-N 0 0 195.222 0.353 10 0 ACAERN c1c([C@H]2CCOC2)nnn1C1COC1 1261846747 1170119975 /nfs/dbraw/zinc/11/99/75/1170119975.db2.gz XBCSRECWTHHCSH-ZETCQYMHSA-N 0 0 195.222 0.353 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)[C@H]1CCC(=O)O1 1261875224 1170120151 /nfs/dbraw/zinc/12/01/51/1170120151.db2.gz ZMURINCMKFDJQL-XLPZGREQSA-N 0 0 197.234 0.607 10 0 ACAERN C[C@@H]1OC(=O)N([C@H](C)[C@H](C)O)C1=O 1261890353 1170120347 /nfs/dbraw/zinc/12/03/47/1170120347.db2.gz BIIIAWFZOREGNV-SRQIZXRXSA-N 0 0 187.195 0.123 10 0 ACAERN C[C@@H]1OC(=O)N([C@@H](C)[C@H](C)O)C1=O 1261890354 1170120349 /nfs/dbraw/zinc/12/03/49/1170120349.db2.gz BIIIAWFZOREGNV-ZLUOBGJFSA-N 0 0 187.195 0.123 10 0 ACAERN Cc1noc([C@@H]2COC(=O)N2)n1 1261834495 1170120356 /nfs/dbraw/zinc/12/03/56/1170120356.db2.gz LWTKKRGKERDTRK-BYPYZUCNSA-N 0 0 169.140 0.159 10 0 ACAERN C[C@H](O)COC(=O)COCC(F)F 1261811868 1170120387 /nfs/dbraw/zinc/12/03/87/1170120387.db2.gz VGBCXOKUKRFLQY-YFKPBYRVSA-N 0 0 198.165 0.192 10 0 ACAERN C[C@@H](C(=O)N[C@@H]1C[C@H]1C)n1ccnc1 1261834217 1170120477 /nfs/dbraw/zinc/12/04/77/1170120477.db2.gz BFODOWKYMPTGOM-HRDYMLBCSA-N 0 0 193.250 0.969 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@H]1CCC(=O)O1 1261875223 1170120716 /nfs/dbraw/zinc/12/07/16/1170120716.db2.gz ZMURINCMKFDJQL-GJMOJQLCSA-N 0 0 197.234 0.607 10 0 ACAERN O=C(CC1CSC1)Nn1cnnc1 1261854802 1170120871 /nfs/dbraw/zinc/12/08/71/1170120871.db2.gz WQESREGQUZBSKX-UHFFFAOYSA-N 0 0 198.251 0.101 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)[C@H]1CCC(=O)O1 1261875221 1170121012 /nfs/dbraw/zinc/12/10/12/1170121012.db2.gz ZMURINCMKFDJQL-BIIVOSGPSA-N 0 0 197.234 0.607 10 0 ACAERN COCCOC(=O)COCC(F)F 1261810498 1170121107 /nfs/dbraw/zinc/12/11/07/1170121107.db2.gz DFEPKQACFYIJTK-UHFFFAOYSA-N 0 0 198.165 0.458 10 0 ACAERN C[C@@H](O)COC(=O)COCC(F)F 1261811867 1170121163 /nfs/dbraw/zinc/12/11/63/1170121163.db2.gz VGBCXOKUKRFLQY-RXMQYKEDSA-N 0 0 198.165 0.192 10 0 ACAERN C[C@@H]1OC(=O)N([C@H](C)[C@@H](C)O)C1=O 1261890352 1170121202 /nfs/dbraw/zinc/12/12/02/1170121202.db2.gz BIIIAWFZOREGNV-PBXRRBTRSA-N 0 0 187.195 0.123 10 0 ACAERN C[C@@H]1OC(=O)N([C@@H](C)[C@@H](C)O)C1=O 1261890351 1170121365 /nfs/dbraw/zinc/12/13/65/1170121365.db2.gz BIIIAWFZOREGNV-JKUQZMGJSA-N 0 0 187.195 0.123 10 0 ACAERN COC1CC(n2nc(C)oc2=O)C1 1261833940 1170121421 /nfs/dbraw/zinc/12/14/21/1170121421.db2.gz QCTOVQWHGMEWEA-UHFFFAOYSA-N 0 0 184.195 0.495 10 0 ACAERN CCONC(=O)c1nnc(C2CC2)o1 1261851250 1170121473 /nfs/dbraw/zinc/12/14/73/1170121473.db2.gz NGPPRRDWGQMNEZ-UHFFFAOYSA-N 0 0 197.194 0.628 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cn[nH]c(=O)c1 1261834844 1170121491 /nfs/dbraw/zinc/12/14/91/1170121491.db2.gz YFWQGRUTDALQGA-IYSWYEEDSA-N 0 0 193.206 0.320 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H](C)n1ccnc1 1261834218 1170121748 /nfs/dbraw/zinc/12/17/48/1170121748.db2.gz BFODOWKYMPTGOM-IWSPIJDZSA-N 0 0 193.250 0.969 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@H]1CCC(=O)O1 1261875222 1170121778 /nfs/dbraw/zinc/12/17/78/1170121778.db2.gz ZMURINCMKFDJQL-BWZBUEFSSA-N 0 0 197.234 0.607 10 0 ACAERN Cc1cnc(N(C)CCO)o1 1262056085 1170122878 /nfs/dbraw/zinc/12/28/78/1170122878.db2.gz DFDCTVOTYJVARJ-UHFFFAOYSA-N 0 0 156.185 0.412 10 0 ACAERN O=C(CCF)N1CCc2[nH]cnc2C1 1262173417 1170124712 /nfs/dbraw/zinc/12/47/12/1170124712.db2.gz FNKMQBARIIZOPJ-UHFFFAOYSA-N 0 0 197.213 0.654 10 0 ACAERN CC[C@H](C[NH2+][C@@H](C)COC)C(=O)[O-] 1262161290 1170124810 /nfs/dbraw/zinc/12/48/10/1170124810.db2.gz GKBGYBGDHVJVJQ-JGVFFNPUSA-N 0 0 189.255 0.722 10 0 ACAERN Cc1c[nH]nc1CS(C)(=O)=O 1262166762 1170124912 /nfs/dbraw/zinc/12/49/12/1170124912.db2.gz NUUFUORBGJRKJY-UHFFFAOYSA-N 0 0 174.225 0.263 10 0 ACAERN CC[C@H](C[NH2+][C@H](C)COC)C(=O)[O-] 1262161289 1170125034 /nfs/dbraw/zinc/12/50/34/1170125034.db2.gz GKBGYBGDHVJVJQ-HTQZYQBOSA-N 0 0 189.255 0.722 10 0 ACAERN CC[C@@H](C[NH2+][C@H](C)COC)C(=O)[O-] 1262161291 1170125480 /nfs/dbraw/zinc/12/54/80/1170125480.db2.gz GKBGYBGDHVJVJQ-SFYZADRCSA-N 0 0 189.255 0.722 10 0 ACAERN O=C(CCF)N[C@@H](CO)CC(F)F 1262171802 1170125569 /nfs/dbraw/zinc/12/55/69/1170125569.db2.gz HJLLVIJDPLWCKK-RXMQYKEDSA-N 0 0 199.172 0.478 10 0 ACAERN C[C@@H](NC(=O)COC1CC1)C(F)F 1262109342 1170125625 /nfs/dbraw/zinc/12/56/25/1170125625.db2.gz QITWAPKUXHEUAM-RXMQYKEDSA-N 0 0 193.193 0.935 10 0 ACAERN CO[C@H](C)C(=O)Nc1ccc[n+]([O-])c1 1262185009 1170125698 /nfs/dbraw/zinc/12/56/98/1170125698.db2.gz YYQITQYHWOZQJW-SSDOTTSWSA-N 0 0 196.206 0.293 10 0 ACAERN O=C(CCF)N1C[C@H]2C[C@@]2(CO)C1 1262171960 1170125730 /nfs/dbraw/zinc/12/57/30/1170125730.db2.gz LXNDRKIQKOCOON-APPZFPTMSA-N 0 0 187.214 0.187 10 0 ACAERN CON(C(=O)c1ncccn1)C(C)C 1262154395 1170125793 /nfs/dbraw/zinc/12/57/93/1170125793.db2.gz FLRUEJZMESHJPP-UHFFFAOYSA-N 0 0 195.222 0.889 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)[C@H]1COC(=O)N1 1262172825 1170125863 /nfs/dbraw/zinc/12/58/63/1170125863.db2.gz KPKFWCRTVJUCRP-RRKCRQDMSA-N 0 0 198.222 0.010 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)[C@H]1COC(=O)N1 1262172824 1170126007 /nfs/dbraw/zinc/12/60/07/1170126007.db2.gz KPKFWCRTVJUCRP-LYFYHCNISA-N 0 0 198.222 0.010 10 0 ACAERN O=C(CCF)N1C[C@@H]2C[C@]2(CO)C1 1262171962 1170126056 /nfs/dbraw/zinc/12/60/56/1170126056.db2.gz LXNDRKIQKOCOON-IONNQARKSA-N 0 0 187.214 0.187 10 0 ACAERN Cn1ncc2c1CN(C(=O)CCF)C2 1262174522 1170126087 /nfs/dbraw/zinc/12/60/87/1170126087.db2.gz YDUJVCXNJSHCOZ-UHFFFAOYSA-N 0 0 197.213 0.622 10 0 ACAERN C[C@H](NC(=O)COC1CC1)C(F)F 1262109343 1170126255 /nfs/dbraw/zinc/12/62/55/1170126255.db2.gz QITWAPKUXHEUAM-YFKPBYRVSA-N 0 0 193.193 0.935 10 0 ACAERN CC[C@@H](C[NH2+][C@@H](C)COC)C(=O)[O-] 1262161292 1170126317 /nfs/dbraw/zinc/12/63/17/1170126317.db2.gz GKBGYBGDHVJVJQ-YUMQZZPRSA-N 0 0 189.255 0.722 10 0 ACAERN O=C(CCF)NCCc1cn[nH]c1 1262173527 1170126405 /nfs/dbraw/zinc/12/64/05/1170126405.db2.gz JXRQVROVCYBQOB-UHFFFAOYSA-N 0 0 185.202 0.428 10 0 ACAERN O=C(CCF)N[C@H](CO)CC(F)F 1262171803 1170126439 /nfs/dbraw/zinc/12/64/39/1170126439.db2.gz HJLLVIJDPLWCKK-YFKPBYRVSA-N 0 0 199.172 0.478 10 0 ACAERN O=C(CCF)N1CC[C@@]2(O)C[C@H]2C1 1262184172 1170126476 /nfs/dbraw/zinc/12/64/76/1170126476.db2.gz XMYILLXCHNICKA-IONNQARKSA-N 0 0 187.214 0.329 10 0 ACAERN CC(=O)NCC(=O)Nc1ccns1 1262184235 1170126565 /nfs/dbraw/zinc/12/65/65/1170126565.db2.gz ZIEHDQNXYSGNNT-UHFFFAOYSA-N 0 0 199.235 0.218 10 0 ACAERN c1nnc(COCc2cn[nH]c2)s1 1262160156 1170126620 /nfs/dbraw/zinc/12/66/20/1170126620.db2.gz WJRDCSPJCROVDL-UHFFFAOYSA-N 0 0 196.235 0.978 10 0 ACAERN O=C(CCF)N1CC(F)(F)C1 1262170978 1170126648 /nfs/dbraw/zinc/12/66/48/1170126648.db2.gz GFLWQPUGXQZSBA-UHFFFAOYSA-N 0 0 167.130 0.824 10 0 ACAERN CC(C)(O)C(=O)Nc1ccc[n+]([O-])c1 1262183987 1170126654 /nfs/dbraw/zinc/12/66/54/1170126654.db2.gz QCKDZIQDKIZJJP-UHFFFAOYSA-N 0 0 196.206 0.029 10 0 ACAERN O=C(CCF)NCCCCO 1262172900 1170126692 /nfs/dbraw/zinc/12/66/92/1170126692.db2.gz NUHXTBANDFDLRI-UHFFFAOYSA-N 0 0 163.192 0.235 10 0 ACAERN CCC(=O)NCC[C@@H]1CNC(=O)C1 1262192771 1170127703 /nfs/dbraw/zinc/12/77/03/1170127703.db2.gz PZOUVUODMKRNRG-ZETCQYMHSA-N 0 0 184.239 0.039 10 0 ACAERN C/C=C/C(=O)Nc1cc(OC)nn1C 1262201574 1170127780 /nfs/dbraw/zinc/12/77/80/1170127780.db2.gz ZVJXVKHOFZHPOS-SNAWJCMRSA-N 0 0 195.222 0.943 10 0 ACAERN CCCn1nnnc1N1CC=CCC1 1262212180 1170127943 /nfs/dbraw/zinc/12/79/43/1170127943.db2.gz DTVFZFZWBXSOAD-UHFFFAOYSA-N 0 0 193.254 0.849 10 0 ACAERN C[C@@H](NCCO)c1ncco1 1262187262 1170128111 /nfs/dbraw/zinc/12/81/11/1170128111.db2.gz FLBYFNFARNDZIV-ZCFIWIBFSA-N 0 0 156.185 0.318 10 0 ACAERN C/C=C\C(=O)Nc1cc(OC)nn1C 1262201573 1170128279 /nfs/dbraw/zinc/12/82/79/1170128279.db2.gz ZVJXVKHOFZHPOS-PLNGDYQASA-N 0 0 195.222 0.943 10 0 ACAERN C[C@@H]1CCN1C(=O)CCc1cn[nH]n1 1262187172 1170128284 /nfs/dbraw/zinc/12/82/84/1170128284.db2.gz AWJHDDJHOFZNKQ-SSDOTTSWSA-N 0 0 194.238 0.358 10 0 ACAERN CO[C@@H](C)C(=O)Nc1ccc[n+]([O-])c1 1262185010 1170128313 /nfs/dbraw/zinc/12/83/13/1170128313.db2.gz YYQITQYHWOZQJW-ZETCQYMHSA-N 0 0 196.206 0.293 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC1(C(C)=O)CC1 1262340163 1170128565 /nfs/dbraw/zinc/12/85/65/1170128565.db2.gz SKLKGLZCXVYNIO-HTQZYQBOSA-N 0 0 197.234 0.259 10 0 ACAERN C[C@H](NCCO)c1ncco1 1262187261 1170128994 /nfs/dbraw/zinc/12/89/94/1170128994.db2.gz FLBYFNFARNDZIV-LURJTMIESA-N 0 0 156.185 0.318 10 0 ACAERN Cc1cc(N(C)c2nnnn2C)n[nH]1 1262210594 1170129007 /nfs/dbraw/zinc/12/90/07/1170129007.db2.gz BBAFAMGFTBBWLT-UHFFFAOYSA-N 0 0 193.214 0.010 10 0 ACAERN CCC(=O)NCC[C@H]1CNC(=O)C1 1262192770 1170129184 /nfs/dbraw/zinc/12/91/84/1170129184.db2.gz PZOUVUODMKRNRG-SSDOTTSWSA-N 0 0 184.239 0.039 10 0 ACAERN C[C@H]1CCN1C(=O)CCc1cn[nH]n1 1262187173 1170129508 /nfs/dbraw/zinc/12/95/08/1170129508.db2.gz AWJHDDJHOFZNKQ-ZETCQYMHSA-N 0 0 194.238 0.358 10 0 ACAERN CCN(C(=O)CO)C(C)(C)C 1262492025 1170131327 /nfs/dbraw/zinc/13/13/27/1170131327.db2.gz WGQUUNDYAJHSLT-UHFFFAOYSA-N 0 0 159.229 0.626 10 0 ACAERN C=CC(=O)Nc1cn(C)nc1OC 1262555752 1170132181 /nfs/dbraw/zinc/13/21/81/1170132181.db2.gz HGDFZACTDYBLHZ-UHFFFAOYSA-N 0 0 181.195 0.553 10 0 ACAERN C=CC(=O)N(CC1CCOCC1)OC 1262555765 1170132502 /nfs/dbraw/zinc/13/25/02/1170132502.db2.gz HWYMILYETGPNTC-UHFFFAOYSA-N 0 0 199.250 0.989 10 0 ACAERN C=CC(=O)N(CC)Cc1cnn(C)c1 1262555621 1170133393 /nfs/dbraw/zinc/13/33/93/1170133393.db2.gz AIJQNBOTSWSQCF-UHFFFAOYSA-N 0 0 193.250 0.955 10 0 ACAERN C=CC(=O)N1CC2CC1(C(=O)OC)C2 1262555649 1170133466 /nfs/dbraw/zinc/13/34/66/1170133466.db2.gz BWTWFUGBUJTMLW-UHFFFAOYSA-N 0 0 195.218 0.336 10 0 ACAERN CO[C@H]1CCN(c2nncs2)C1 1262672491 1170134625 /nfs/dbraw/zinc/13/46/25/1170134625.db2.gz AIQBWRCMXOLDLI-LURJTMIESA-N 0 0 185.252 0.763 10 0 ACAERN C[C@H](O)[C@H]1CCCN1c1nncs1 1262672574 1170135705 /nfs/dbraw/zinc/13/57/05/1170135705.db2.gz DFEZTEGTLWCJRV-NKWVEPMBSA-N 0 0 199.279 0.888 10 0 ACAERN Cc1noc(N(C)[C@@H](C)CO)n1 1262696195 1170136487 /nfs/dbraw/zinc/13/64/87/1170136487.db2.gz YEYPUEGIJGBPES-YFKPBYRVSA-N 0 0 171.200 0.195 10 0 ACAERN CN(CC1(CO)CC1)c1nncs1 1262692194 1170136594 /nfs/dbraw/zinc/13/65/94/1170136594.db2.gz BJMUVOHPLNLRGT-UHFFFAOYSA-N 0 0 199.279 0.747 10 0 ACAERN CCn1ncnc1N(C)CCCCO 1262693038 1170136783 /nfs/dbraw/zinc/13/67/83/1170136783.db2.gz CRZYBANNSPJAOG-UHFFFAOYSA-N 0 0 198.270 0.507 10 0 ACAERN COC(=O)c1ccnc(NCCF)n1 1262694838 1170136805 /nfs/dbraw/zinc/13/68/05/1170136805.db2.gz IICACAUUAASGAN-UHFFFAOYSA-N 0 0 199.185 0.645 10 0 ACAERN C[C@@H](O)[C@H]1CCCN1c1nncs1 1262672575 1170136898 /nfs/dbraw/zinc/13/68/98/1170136898.db2.gz DFEZTEGTLWCJRV-RNFRBKRXSA-N 0 0 199.279 0.888 10 0 ACAERN C1CC(C2=N[C@]3(CCOC3)ON2)C1 1262829111 1170137968 /nfs/dbraw/zinc/13/79/68/1170137968.db2.gz GKOBXBSOKIDLBV-SECBINFHSA-N 0 0 182.223 0.836 10 0 ACAERN C1CC(C2=N[C@@]3(CCOC3)ON2)C1 1262829112 1170138944 /nfs/dbraw/zinc/13/89/44/1170138944.db2.gz GKOBXBSOKIDLBV-VIFPVBQESA-N 0 0 182.223 0.836 10 0 ACAERN C[C@H](CC(=O)N[C@@H]1CNOC1)C1CC1 1263218823 1170140271 /nfs/dbraw/zinc/14/02/71/1170140271.db2.gz IHJGWRUKTCCELA-VXNVDRBHSA-N 0 0 198.266 0.442 10 0 ACAERN C[C@@H](CC(=O)N[C@@H]1CNOC1)C1CC1 1263218822 1170140873 /nfs/dbraw/zinc/14/08/73/1170140873.db2.gz IHJGWRUKTCCELA-IONNQARKSA-N 0 0 198.266 0.442 10 0 ACAERN Cc1cc(NC(=O)CON)cnc1C 1263183228 1170141503 /nfs/dbraw/zinc/14/15/03/1170141503.db2.gz MNSKCEUIVPMLMV-UHFFFAOYSA-N 0 0 195.222 0.527 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)OC[C@H]1COC(=O)C1 1263525061 1170144434 /nfs/dbraw/zinc/14/44/34/1170144434.db2.gz YQBUYCMETWDJLA-BWZBUEFSSA-N 0 0 198.218 0.749 10 0 ACAERN C[C@@H]1COC[C@H]1OC(=O)[C@H]1C[C@@H]1F 1263571707 1170144442 /nfs/dbraw/zinc/14/44/42/1170144442.db2.gz AKRAPUARYZSFOF-VGRMVHKJSA-N 0 0 188.198 0.923 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)OC[C@H]1COC(=O)C1 1263525064 1170144732 /nfs/dbraw/zinc/14/47/32/1170144732.db2.gz YQBUYCMETWDJLA-PRJMDXOYSA-N 0 0 198.218 0.749 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)OCC1COC1 1263661785 1170144736 /nfs/dbraw/zinc/14/47/36/1170144736.db2.gz OJHRSDFSWGKCMX-HTQZYQBOSA-N 0 0 186.207 0.211 10 0 ACAERN 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1170171778 /nfs/dbraw/zinc/17/17/78/1170171778.db2.gz IAFXXOWPRZZCTJ-SSDOTTSWSA-N 0 0 197.238 0.025 10 0 ACAERN C[C@H]1CC(=O)NN1C(=O)C=C1CCC1 1290609078 1170171815 /nfs/dbraw/zinc/17/18/15/1170171815.db2.gz GTQPDYPYBFGJFK-ZETCQYMHSA-N 0 0 194.234 0.749 10 0 ACAERN CC/C(C)=C/C(=O)NCc1nc[nH]n1 1292149615 1170171891 /nfs/dbraw/zinc/17/18/91/1170171891.db2.gz XTAHVKOPMVGOJQ-QPJJXVBHSA-N 0 0 194.238 0.777 10 0 ACAERN CCONC(=O)CCCCCO 1290502784 1170171909 /nfs/dbraw/zinc/17/19/09/1170171909.db2.gz VGFNFHJDJFPCOG-UHFFFAOYSA-N 0 0 175.228 0.607 10 0 ACAERN CONC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 1290649896 1170171915 /nfs/dbraw/zinc/17/19/15/1170171915.db2.gz YEVFEZBRQLQAKK-RRKCRQDMSA-N 0 0 183.207 0.279 10 0 ACAERN CNC(=O)/C=C/[C@@H]1CCOC1 1290583539 1170171919 /nfs/dbraw/zinc/17/19/19/1170171919.db2.gz CVAZCQFEUOCCOO-TYWZFMJISA-N 0 0 155.197 0.325 10 0 ACAERN CONC(=O)c1cncc(C(C)=O)c1 1290649560 1170171986 /nfs/dbraw/zinc/17/19/86/1170171986.db2.gz SLGWTVWJPYGLBE-UHFFFAOYSA-N 0 0 194.190 0.575 10 0 ACAERN CN(C)C(=O)C1=C[S@](=O)CCC1 1290630396 1170171994 /nfs/dbraw/zinc/17/19/94/1170171994.db2.gz NLQFOGMQKSWTKK-GFCCVEGCSA-N 0 0 187.264 0.501 10 0 ACAERN CN(C)C(=O)C12CC(C1)C2 1290630399 1170172039 /nfs/dbraw/zinc/17/20/39/1170172039.db2.gz NNYBJSXNFNIRCC-UHFFFAOYSA-N 0 0 139.198 0.875 10 0 ACAERN CCO/C=C/C(=O)N1NC(=O)C[C@H]1C 1290610859 1170172059 /nfs/dbraw/zinc/17/20/59/1170172059.db2.gz WFXDXJRCZCQAOA-SMMXGFFBSA-N 0 0 198.222 0.189 10 0 ACAERN CNC(=O)/C=C\[C@H]1CCOC1 1290583541 1170172110 /nfs/dbraw/zinc/17/21/10/1170172110.db2.gz CVAZCQFEUOCCOO-XDVGHUOJSA-N 0 0 155.197 0.325 10 0 ACAERN O=C1C[C@H](C(=O)Nc2ccccc2)N1 1290152847 1170172123 /nfs/dbraw/zinc/17/21/23/1170172123.db2.gz JSBSWCPTWJDZSB-MRVPVSSYSA-N 0 0 190.202 0.514 10 0 ACAERN COc1ccc(C(N)=O)c(N)c1F 1290064281 1170172131 /nfs/dbraw/zinc/17/21/31/1170172131.db2.gz DJHBLAIAPSGYIH-UHFFFAOYSA-N 0 0 184.170 0.515 10 0 ACAERN O=C1C[C@@H](C(=O)Nc2ccccc2)N1 1290152852 1170172142 /nfs/dbraw/zinc/17/21/42/1170172142.db2.gz JSBSWCPTWJDZSB-QMMMGPOBSA-N 0 0 190.202 0.514 10 0 ACAERN CCN1CC[C@H]1C(=O)Nc1cnoc1 1292677511 1170172144 /nfs/dbraw/zinc/17/21/44/1170172144.db2.gz QFCUWINKQNOVGN-QMMMGPOBSA-N 0 0 195.222 0.707 10 0 ACAERN C=C/C=C/CC(=O)N(C)CC(=O)OC 1290648163 1170172177 /nfs/dbraw/zinc/17/21/77/1170172177.db2.gz DMYIXSHWZPMLLR-AATRIKPKSA-N 0 0 197.234 0.750 10 0 ACAERN CN(C)C(=O)c1ccc(C=O)n1C 1290630589 1170172226 /nfs/dbraw/zinc/17/22/26/1170172226.db2.gz WGKFPUSJNFSEEG-UHFFFAOYSA-N 0 0 180.207 0.539 10 0 ACAERN CNC(=O)/C=C\[C@@H]1CCOC1 1290583538 1170172260 /nfs/dbraw/zinc/17/22/60/1170172260.db2.gz CVAZCQFEUOCCOO-SKRYNEFJSA-N 0 0 155.197 0.325 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NCC(=O)N(C)C 1290434486 1170172292 /nfs/dbraw/zinc/17/22/92/1170172292.db2.gz FMNIJWZSFHIRDK-HTQZYQBOSA-N 0 0 198.266 0.237 10 0 ACAERN CONC(=O)c1cc2cccn2cn1 1290648033 1170172305 /nfs/dbraw/zinc/17/23/05/1170172305.db2.gz AWZJRKZNQLMSFR-UHFFFAOYSA-N 0 0 191.190 0.626 10 0 ACAERN C[C@H]1CCCN(C(=O)C2(O)COC2)C1 1290166461 1170172316 /nfs/dbraw/zinc/17/23/16/1170172316.db2.gz ZIOWWIYKLOEWCY-QMMMGPOBSA-N 0 0 199.250 0.006 10 0 ACAERN CC(C)CCNC(=O)[C@H]1C[C@H]1C(N)=O 1290142705 1170172328 /nfs/dbraw/zinc/17/23/28/1170172328.db2.gz ACWIHIIPMOYATM-SFYZADRCSA-N 0 0 198.266 0.270 10 0 ACAERN CCO/C=C/C(=O)N1NC(=O)C[C@@H]1C 1290610857 1170172379 /nfs/dbraw/zinc/17/23/79/1170172379.db2.gz WFXDXJRCZCQAOA-KPJROHGDSA-N 0 0 198.222 0.189 10 0 ACAERN CCNC(=O)c1cnc2c[nH]nc2c1 1290147673 1170172395 /nfs/dbraw/zinc/17/23/95/1170172395.db2.gz NTHKTSLOPTYIAF-UHFFFAOYSA-N 0 0 190.206 0.708 10 0 ACAERN C[C@@H]1CC(=O)NN1C(=O)C=C1CCC1 1290609077 1170172415 /nfs/dbraw/zinc/17/24/15/1170172415.db2.gz GTQPDYPYBFGJFK-SSDOTTSWSA-N 0 0 194.234 0.749 10 0 ACAERN CONC(=O)C1(C)CCC(=O)CC1 1290649217 1170172450 /nfs/dbraw/zinc/17/24/50/1170172450.db2.gz OVUJEWGMAMPCDY-UHFFFAOYSA-N 0 0 185.223 0.813 10 0 ACAERN C=C/C=C\CC(=O)NCC(=O)N(C)C 1290434298 1170172459 /nfs/dbraw/zinc/17/24/59/1170172459.db2.gz BTAXRWALFUGAJD-WAYWQWQTSA-N 0 0 196.250 0.323 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NN1CCCC1=O 1295486013 1170172927 /nfs/dbraw/zinc/17/29/27/1170172927.db2.gz QHWAOKTTYFBLMC-HTQZYQBOSA-N 0 0 196.250 0.686 10 0 ACAERN O=C(N[C@H]1CCOC1)[C@H](O)C1CCC1 1295440968 1170172959 /nfs/dbraw/zinc/17/29/59/1170172959.db2.gz GMLPJXZMVOPNLL-DTWKUNHWSA-N 0 0 199.250 0.053 10 0 ACAERN C=C/C=C/CC(=O)NCCC(N)=O 1293744662 1170173068 /nfs/dbraw/zinc/17/30/68/1170173068.db2.gz KIXVLXQVSQZRGO-ONEGZZNKSA-N 0 0 182.223 0.110 10 0 ACAERN C=C/C=C/CC(=O)N[C@@H](C)C(N)=O 1296201694 1170173092 /nfs/dbraw/zinc/17/30/92/1170173092.db2.gz AWHKRELQJDCRHL-KPJROHGDSA-N 0 0 182.223 0.109 10 0 ACAERN O=C(/C=C/[C@H]1CCOC1)N1CCC1 1293220381 1170173113 /nfs/dbraw/zinc/17/31/13/1170173113.db2.gz SWBVBXUKGUDMFP-HPOULIHZSA-N 0 0 181.235 0.811 10 0 ACAERN C=C/C=C\CC(=O)NN1CCCC1=O 1295484768 1170173438 /nfs/dbraw/zinc/17/34/38/1170173438.db2.gz BELUJALAKIIUMF-ARJAWSKDSA-N 0 0 194.234 0.772 10 0 ACAERN Cc1cocc1C(=O)Nc1cn[nH]n1 1296612145 1170173526 /nfs/dbraw/zinc/17/35/26/1170173526.db2.gz BIBAHJAPNIVBAP-UHFFFAOYSA-N 0 0 192.178 0.958 10 0 ACAERN C=C/C=C/CC(=O)NCc1cn[nH]n1 1294474955 1170173607 /nfs/dbraw/zinc/17/36/07/1170173607.db2.gz ACPYMTGBRIUFGN-ONEGZZNKSA-N 0 0 192.222 0.553 10 0 ACAERN C/C=C(\C)C(=O)NC[C@H](C)NC(C)=O 1295459273 1170173618 /nfs/dbraw/zinc/17/36/18/1170173618.db2.gz SHWHXACJFWADGI-IVGLGHLBSA-N 0 0 198.266 0.593 10 0 ACAERN C=C/C=C\CC(=O)N1CC[C@H](CO)C1 1295985392 1170173760 /nfs/dbraw/zinc/17/37/60/1170173760.db2.gz PTMSOGBAYLRXIX-XOULXFPDSA-N 0 0 195.262 0.960 10 0 ACAERN C=C/C=C\CC(=O)N1CC[C@@H](CO)C1 1295985391 1170173861 /nfs/dbraw/zinc/17/38/61/1170173861.db2.gz PTMSOGBAYLRXIX-UMBAGQNISA-N 0 0 195.262 0.960 10 0 ACAERN C=C/C=C\CC(=O)N[C@H](C)C(N)=O 1296201688 1170173893 /nfs/dbraw/zinc/17/38/93/1170173893.db2.gz AWHKRELQJDCRHL-IQXGSHKSSA-N 0 0 182.223 0.109 10 0 ACAERN O=C(/C=C\[C@H]1CCOC1)N1CCC1 1293220384 1170173962 /nfs/dbraw/zinc/17/39/62/1170173962.db2.gz SWBVBXUKGUDMFP-XADBCAIWSA-N 0 0 181.235 0.811 10 0 ACAERN Cc1cnn(C)c1C(=O)NCCCF 1294885310 1170174088 /nfs/dbraw/zinc/17/40/88/1170174088.db2.gz RHXOPOIRVBIHLH-UHFFFAOYSA-N 0 0 199.229 0.818 10 0 ACAERN C=C/C=C/CC(=O)N[C@H](C)C(N)=O 1296201697 1170174107 /nfs/dbraw/zinc/17/41/07/1170174107.db2.gz AWHKRELQJDCRHL-SMMXGFFBSA-N 0 0 182.223 0.109 10 0 ACAERN O=C(/C=C/[C@@H]1CCOC1)N1CCC1 1293220372 1170174136 /nfs/dbraw/zinc/17/41/36/1170174136.db2.gz SWBVBXUKGUDMFP-GKQMSVHHSA-N 0 0 181.235 0.811 10 0 ACAERN O=C(Nc1cn[nH]n1)c1ccsn1 1296613755 1170174195 /nfs/dbraw/zinc/17/41/95/1170174195.db2.gz ROFDYHUFARTFBI-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N(OC)C(C)C 1294849279 1170174181 /nfs/dbraw/zinc/17/41/81/1170174181.db2.gz YNZZNKGZVUFTSQ-HTQZYQBOSA-N 0 0 187.239 0.820 10 0 ACAERN C[C@H]1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@@H]1O 1295791556 1170174218 /nfs/dbraw/zinc/17/42/18/1170174218.db2.gz BRVKLGXNYQJYSW-JLIMGVALSA-N 0 0 197.278 0.872 10 0 ACAERN C=C/C=C\CC(=O)N[C@@H](C)C(N)=O 1296201695 1170174236 /nfs/dbraw/zinc/17/42/36/1170174236.db2.gz AWHKRELQJDCRHL-MJSGSUOKSA-N 0 0 182.223 0.109 10 0 ACAERN C=C/C=C/CC(=O)NN1CCCC1=O 1295484769 1170174244 /nfs/dbraw/zinc/17/42/44/1170174244.db2.gz BELUJALAKIIUMF-ONEGZZNKSA-N 0 0 194.234 0.772 10 0 ACAERN Cc1cc[nH]c1C(=O)Nc1cn[nH]n1 1296614121 1170174249 /nfs/dbraw/zinc/17/42/49/1170174249.db2.gz VXDYHIPPXPCJSI-UHFFFAOYSA-N 0 0 191.194 0.694 10 0 ACAERN C=C/C=C\CC(=O)NC1(C(N)=O)CC1 1295022585 1170174259 /nfs/dbraw/zinc/17/42/59/1170174259.db2.gz YIWRYYSYVLWJMV-ARJAWSKDSA-N 0 0 194.234 0.253 10 0 ACAERN C=C/C=C/CC(=O)N[C@H](C)C(=O)OC 1295005130 1170174329 /nfs/dbraw/zinc/17/43/29/1170174329.db2.gz ZXCTZTJJSZRNNC-HQZHTGGTSA-N 0 0 197.234 0.796 10 0 ACAERN O=C(COc1ccsn1)N1CCC1 1293220319 1170174412 /nfs/dbraw/zinc/17/44/12/1170174412.db2.gz RGGVRGLDSSODQP-UHFFFAOYSA-N 0 0 198.247 0.754 10 0 ACAERN C=C/C=C/CC(=O)NC1(C(N)=O)CC1 1295022586 1170174439 /nfs/dbraw/zinc/17/44/39/1170174439.db2.gz YIWRYYSYVLWJMV-ONEGZZNKSA-N 0 0 194.234 0.253 10 0 ACAERN O=C(/C=C\[C@@H]1CCOC1)N1CCC1 1293220383 1170174693 /nfs/dbraw/zinc/17/46/93/1170174693.db2.gz SWBVBXUKGUDMFP-PKRMOACSSA-N 0 0 181.235 0.811 10 0 ACAERN C[C@@H](CO)NC(=O)CCCCCO 1295237640 1170174697 /nfs/dbraw/zinc/17/46/97/1170174697.db2.gz CPRRFPFHLXDRQD-QMMMGPOBSA-N 0 0 189.255 0.036 10 0 ACAERN C/C=C(\C)C(=O)NC[C@@H](C)NC(C)=O 1295459275 1170174760 /nfs/dbraw/zinc/17/47/60/1170174760.db2.gz SHWHXACJFWADGI-WVXIBAHESA-N 0 0 198.266 0.593 10 0 ACAERN Cn1cc(C(=O)N2CCC2)c(Cl)n1 1293220475 1170174812 /nfs/dbraw/zinc/17/48/12/1170174812.db2.gz VJSKWDOXPZEZQH-UHFFFAOYSA-N 0 0 199.641 0.919 10 0 ACAERN C=C=CCNC(=O)c1ccncn1 1298423600 1170176591 /nfs/dbraw/zinc/17/65/91/1170176591.db2.gz FPNKTBXKKDOZFA-UHFFFAOYSA-N 0 0 175.191 0.548 10 0 ACAERN C/C=C(/C)C(=O)NC[C@@H](C)NC(C)=O 1295459272 1170174853 /nfs/dbraw/zinc/17/48/53/1170174853.db2.gz SHWHXACJFWADGI-GRKOMRHMSA-N 0 0 198.266 0.593 10 0 ACAERN O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CCCO1 1295464184 1170174899 /nfs/dbraw/zinc/17/48/99/1170174899.db2.gz CMDGUVUCXXYIOD-IWSPIJDZSA-N 0 0 197.234 0.575 10 0 ACAERN C=C/C=C\CC(=O)N[C@H](C)C(=O)OC 1295005131 1170174920 /nfs/dbraw/zinc/17/49/20/1170174920.db2.gz ZXCTZTJJSZRNNC-RPSMYOMKSA-N 0 0 197.234 0.796 10 0 ACAERN C[C@H]1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@H]1O 1295791559 1170174924 /nfs/dbraw/zinc/17/49/24/1170174924.db2.gz BRVKLGXNYQJYSW-SGIHWFKDSA-N 0 0 197.278 0.872 10 0 ACAERN C=C/C=C/CC(=O)N1CC[C@@H](CO)C1 1295985390 1170174982 /nfs/dbraw/zinc/17/49/82/1170174982.db2.gz PTMSOGBAYLRXIX-HMDXOVGESA-N 0 0 195.262 0.960 10 0 ACAERN C/C=C(/C)C(=O)NC[C@H](C)NC(C)=O 1295459274 1170175041 /nfs/dbraw/zinc/17/50/41/1170175041.db2.gz SHWHXACJFWADGI-TVSKSKRASA-N 0 0 198.266 0.593 10 0 ACAERN COC(OC)C(=O)N1CC2(CCC2)C1 1294844448 1170175055 /nfs/dbraw/zinc/17/50/55/1170175055.db2.gz ZVEBPEIYKBNZGR-UHFFFAOYSA-N 0 0 199.250 0.618 10 0 ACAERN C=C/C=C/CC(=O)N1CC[C@H](CO)C1 1295985389 1170175071 /nfs/dbraw/zinc/17/50/71/1170175071.db2.gz PTMSOGBAYLRXIX-FSIBCCDJSA-N 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/nfs/dbraw/zinc/17/58/55/1170175855.db2.gz CPLQJKHECITUMB-ZCFIWIBFSA-N 0 0 184.170 0.859 10 0 ACAERN O=C(NCCF)[C@@H]1C[C@H]1c1c[nH]cn1 1297208093 1170175957 /nfs/dbraw/zinc/17/59/57/1170175957.db2.gz KDRXEJPBCGJUQP-RNFRBKRXSA-N 0 0 197.213 0.599 10 0 ACAERN C/C=C(/C)C(=O)NC1CN(C(C)=O)C1 1297031127 1170175981 /nfs/dbraw/zinc/17/59/81/1170175981.db2.gz JDRCQIWQRZETKJ-DAXSKMNVSA-N 0 0 196.250 0.300 10 0 ACAERN CCN1CC[C@@H]1C(=O)N[C@@H]1CC[C@@H]1C 1297581533 1170176060 /nfs/dbraw/zinc/17/60/60/1170176060.db2.gz WYQWKQSOSWYXBB-IVZWLZJFSA-N 0 0 196.294 0.995 10 0 ACAERN C[C@@H](CCCCO)NC(=O)[C@@H](C)O 1298261842 1170176140 /nfs/dbraw/zinc/17/61/40/1170176140.db2.gz DCRSSGGXZQHORP-JGVFFNPUSA-N 0 0 189.255 0.035 10 0 ACAERN CC1CN(C(=O)C[C@@H]2COC(=O)C2)C1 1297229273 1170176152 /nfs/dbraw/zinc/17/61/52/1170176152.db2.gz UGNIYJAYEOJJBY-QMMMGPOBSA-N 0 0 197.234 0.418 10 0 ACAERN O=C(Cc1ccco1)Nn1ccnn1 1298236796 1170176186 /nfs/dbraw/zinc/17/61/86/1170176186.db2.gz CAYAQIMMMVFADF-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/20/73/59/1170207359.db2.gz GQBCWSIONSEEJT-UHFFFAOYSA-N 0 0 192.174 0.887 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N1C[C@H](O)C2(CC2)C1 1320596977 1170207579 /nfs/dbraw/zinc/20/75/79/1170207579.db2.gz PBIQPNDKPCWJRB-VGMNWLOBSA-N 0 0 195.262 0.626 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1C[C@H](O)C2(CC2)C1 1320471025 1170207853 /nfs/dbraw/zinc/20/78/53/1170207853.db2.gz PBIQPNDKPCWJRB-CIUDSAMLSA-N 0 0 195.262 0.626 10 0 ACAERN O=C(c1ccc[n+]([O-])c1)N1CCCO1 1320356373 1170207897 /nfs/dbraw/zinc/20/78/97/1170207897.db2.gz BJUIICHBDASMGI-UHFFFAOYSA-N 0 0 194.190 0.098 10 0 ACAERN C/C=C(/C)C(=O)N1C[C@@H](O)C2(CC2)C1 1320487418 1170207946 /nfs/dbraw/zinc/20/79/46/1170207946.db2.gz UTRHSUYVJMPSTK-PTDYZRSTSA-N 0 0 195.262 0.936 10 0 ACAERN Cc1nnc(COC(=O)C2COC2)o1 1320739097 1170208336 /nfs/dbraw/zinc/20/83/36/1170208336.db2.gz AIUWPBAFISKDSL-UHFFFAOYSA-N 0 0 198.178 0.068 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1C[C@@H](O)C2(CC2)C1 1320596976 1170208442 /nfs/dbraw/zinc/20/84/42/1170208442.db2.gz 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Cc1noc(N(C)C[C@@H]2CCOC2)n1 1320576312 1170208744 /nfs/dbraw/zinc/20/87/44/1170208744.db2.gz UGFQPBVUCSNRGY-QMMMGPOBSA-N 0 0 197.238 0.851 10 0 ACAERN O=C(C1CCC1)N1C[C@@H](O)C2(CC2)C1 1320487239 1170208869 /nfs/dbraw/zinc/20/88/69/1170208869.db2.gz RIEORJKECMSBFU-SECBINFHSA-N 0 0 195.262 0.770 10 0 ACAERN O=C(C1CCC1)N1C[C@H](O)C2(CC2)C1 1320487240 1170209106 /nfs/dbraw/zinc/20/91/06/1170209106.db2.gz RIEORJKECMSBFU-VIFPVBQESA-N 0 0 195.262 0.770 10 0 ACAERN C/C=C(/C)C(=O)N1C[C@H](O)C2(CC2)C1 1320487416 1170209143 /nfs/dbraw/zinc/20/91/43/1170209143.db2.gz UTRHSUYVJMPSTK-CHDHTGKKSA-N 0 0 195.262 0.936 10 0 ACAERN Cc1ocnc1C(=O)N1CC(CO)C1 1320388432 1170209160 /nfs/dbraw/zinc/20/91/60/1170209160.db2.gz AEILBAYHHOCHAZ-UHFFFAOYSA-N 0 0 196.206 0.047 10 0 ACAERN CCN1CCN(c2nc(C)no2)CC1 1320576304 1170209358 /nfs/dbraw/zinc/20/93/58/1170209358.db2.gz UAMGUCGFJHKBIQ-UHFFFAOYSA-N 0 0 196.254 0.520 10 0 ACAERN CC1CN(C(=O)c2cccc[n+]2[O-])C1 1320980772 1170211290 /nfs/dbraw/zinc/21/12/90/1170211290.db2.gz DWCHYMMNGFUUQR-UHFFFAOYSA-N 0 0 192.218 0.412 10 0 ACAERN Cn1cncc1CCC(=O)N1CCC1 1321073620 1170210569 /nfs/dbraw/zinc/21/05/69/1170210569.db2.gz DXEAPSACXQYLJV-UHFFFAOYSA-N 0 0 193.250 0.585 10 0 ACAERN COCCCCn1ncc(C)cc1=O 1321035438 1170211310 /nfs/dbraw/zinc/21/13/10/1170211310.db2.gz AMWFROVXHRCVAM-UHFFFAOYSA-N 0 0 196.250 0.978 10 0 ACAERN CC1(NC(=O)CCCCC(N)=O)CC1 1320798656 1170211757 /nfs/dbraw/zinc/21/17/57/1170211757.db2.gz QSOISPNGBHRZCY-UHFFFAOYSA-N 0 0 198.266 0.701 10 0 ACAERN COCC(=O)Nc1nnc(C(C)C)[nH]1 1321368170 1170212856 /nfs/dbraw/zinc/21/28/56/1170212856.db2.gz AOJJOQNKBMUXPS-UHFFFAOYSA-N 0 0 198.226 0.513 10 0 ACAERN O=C(Cc1ccccc1)NOCCO 1321748113 1170213019 /nfs/dbraw/zinc/21/30/19/1170213019.db2.gz FSNWPRZOTWNWRL-UHFFFAOYSA-N 0 0 195.218 0.269 10 0 ACAERN C[C@@H](CO)N(C)C(=O)C1=CCOCC1 1321462985 1170213151 /nfs/dbraw/zinc/21/31/51/1170213151.db2.gz QIIZNLKWLGZMFB-QMMMGPOBSA-N 0 0 199.250 0.172 10 0 ACAERN Cc1nc(C(=O)N(C)CCCO)co1 1321679008 1170213315 /nfs/dbraw/zinc/21/33/15/1170213315.db2.gz AKJFUETWBVNLKN-UHFFFAOYSA-N 0 0 198.222 0.437 10 0 ACAERN O=C([C@H]1CC12CCC2)N1CC(CO)C1 1321420377 1170213625 /nfs/dbraw/zinc/21/36/25/1170213625.db2.gz PCORFBAKWIWFBU-SECBINFHSA-N 0 0 195.262 0.627 10 0 ACAERN O=C(Cc1ccon1)NCCCCO 1321359531 1170213720 /nfs/dbraw/zinc/21/37/20/1170213720.db2.gz JHDYBLUVJRVOJB-UHFFFAOYSA-N 0 0 198.222 0.106 10 0 ACAERN CC1CN(C(=O)CCCCC(N)=O)C1 1321739160 1170214128 /nfs/dbraw/zinc/21/41/28/1170214128.db2.gz POXJCJUKMLXUFZ-UHFFFAOYSA-N 0 0 198.266 0.510 10 0 ACAERN O=C([C@@H]1CC12CCC2)N1CC(CO)C1 1321420378 1170214889 /nfs/dbraw/zinc/21/48/89/1170214889.db2.gz PCORFBAKWIWFBU-VIFPVBQESA-N 0 0 195.262 0.627 10 0 ACAERN OCC1CN(c2nnc(C3CC3)o2)C1 1322551414 1170215485 /nfs/dbraw/zinc/21/54/85/1170215485.db2.gz VWZRUMVGAUZRDH-UHFFFAOYSA-N 0 0 195.222 0.376 10 0 ACAERN CNC(=O)c1ncoc1[C@H]1CCCO1 1321865995 1170215743 /nfs/dbraw/zinc/21/57/43/1170215743.db2.gz GNDUQQHHPSMGOE-ZCFIWIBFSA-N 0 0 196.206 0.886 10 0 ACAERN CN(Cc1nc[nH]n1)Cc1ncc[nH]1 1322287506 1170217084 /nfs/dbraw/zinc/21/70/84/1170217084.db2.gz VLKARKMFAZFBPN-UHFFFAOYSA-N 0 0 192.226 0.160 10 0 ACAERN CC1(NC(=O)N[C@@H]2[C@H]3COC[C@H]32)CC1 1322418846 1170217582 /nfs/dbraw/zinc/21/75/82/1170217582.db2.gz UKYIYIUGEQOAAQ-JIGDXULJSA-N 0 0 196.250 0.483 10 0 ACAERN CNC(=O)c1ncoc1[C@@H]1CCCO1 1321865994 1170217588 /nfs/dbraw/zinc/21/75/88/1170217588.db2.gz GNDUQQHHPSMGOE-LURJTMIESA-N 0 0 196.206 0.886 10 0 ACAERN C[C@@H](O)CCNC(=O)C1=CCOCC1 1322415844 1170217592 /nfs/dbraw/zinc/21/75/92/1170217592.db2.gz GUINPUUTAJCDQV-MRVPVSSYSA-N 0 0 199.250 0.220 10 0 ACAERN Cc1nnc(CCc2ccnn2C)o1 1322240022 1170217657 /nfs/dbraw/zinc/21/76/57/1170217657.db2.gz MCFQSTLVISVEHN-UHFFFAOYSA-N 0 0 192.222 0.897 10 0 ACAERN CC1CN(C(=O)c2ccc[n+]([O-])c2)C1 1322357370 1170217883 /nfs/dbraw/zinc/21/78/83/1170217883.db2.gz IUPGHMFVRGFSEV-UHFFFAOYSA-N 0 0 192.218 0.412 10 0 ACAERN Cc1nn[nH]c1C(=O)N[C@@H]1CC[C@@H]1C 1322594650 1170218753 /nfs/dbraw/zinc/21/87/53/1170218753.db2.gz GHLUNGZHFQOYRC-CAHLUQPWSA-N 0 0 194.238 0.641 10 0 ACAERN Cc1nn[nH]c1C(=O)N[C@H]1CC[C@@H]1C 1322594653 1170219001 /nfs/dbraw/zinc/21/90/01/1170219001.db2.gz GHLUNGZHFQOYRC-FSPLSTOPSA-N 0 0 194.238 0.641 10 0 ACAERN COCC(=O)O[C@H](C)c1nncn1C 1322657368 1170219286 /nfs/dbraw/zinc/21/92/86/1170219286.db2.gz BGIGONZJQFRMNA-ZCFIWIBFSA-N 0 0 199.210 0.066 10 0 ACAERN Cc1nn[nH]c1C(=O)N[C@H]1CC[C@H]1C 1322594658 1170219326 /nfs/dbraw/zinc/21/93/26/1170219326.db2.gz GHLUNGZHFQOYRC-VDTYLAMSSA-N 0 0 194.238 0.641 10 0 ACAERN COCC(=O)O[C@@H](C)c1nncn1C 1322657366 1170219383 /nfs/dbraw/zinc/21/93/83/1170219383.db2.gz BGIGONZJQFRMNA-LURJTMIESA-N 0 0 199.210 0.066 10 0 ACAERN Cc1nn[nH]c1C(=O)N[C@@H]1CC[C@H]1C 1322594655 1170219391 /nfs/dbraw/zinc/21/93/91/1170219391.db2.gz GHLUNGZHFQOYRC-IYSWYEEDSA-N 0 0 194.238 0.641 10 0 ACAERN CN(C)Cc1nnc(C2=COCC2)o1 1322983237 1170219439 /nfs/dbraw/zinc/21/94/39/1170219439.db2.gz HSJKIPSMIMXIGB-UHFFFAOYSA-N 0 0 195.222 0.892 10 0 ACAERN O=C(c1cc[n+]([O-])cc1)N1CCCO1 1323791962 1170220331 /nfs/dbraw/zinc/22/03/31/1170220331.db2.gz GWFOIQVDLZCHDF-UHFFFAOYSA-N 0 0 194.190 0.098 10 0 ACAERN CC(C)n1cc(Cn2ccnn2)nn1 1324143456 1170221020 /nfs/dbraw/zinc/22/10/20/1170221020.db2.gz QUOKWCVFHWQDFA-UHFFFAOYSA-N 0 0 192.226 0.499 10 0 ACAERN CCCNC(=O)[C@@H]1CCNC(=O)CC1 1324191198 1170221068 /nfs/dbraw/zinc/22/10/68/1170221068.db2.gz IPTCUDWKJMVKSG-QMMMGPOBSA-N 0 0 198.266 0.429 10 0 ACAERN CCCNC(=O)[C@H]1CCNC(=O)CC1 1324191197 1170221527 /nfs/dbraw/zinc/22/15/27/1170221527.db2.gz IPTCUDWKJMVKSG-MRVPVSSYSA-N 0 0 198.266 0.429 10 0 ACAERN CCN(C)C(=O)[C@H]1CCNC(=O)CC1 1324257751 1170221546 /nfs/dbraw/zinc/22/15/46/1170221546.db2.gz CUUSYOHELNGHLR-MRVPVSSYSA-N 0 0 198.266 0.381 10 0 ACAERN CC1(NC(=O)[C@H](O)C2CCC2)CC1 1324402894 1170222622 /nfs/dbraw/zinc/22/26/22/1170222622.db2.gz BWXXLTJWEODAEQ-MRVPVSSYSA-N 0 0 183.251 0.816 10 0 ACAERN CC1(O)CC(C(=O)NOCC2CC2)C1 1324441735 1170222659 /nfs/dbraw/zinc/22/26/59/1170222659.db2.gz WTJSSAAUTKSISS-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CC[C@H](O)CC(=O)NOCC1CC1 1324465453 1170222686 /nfs/dbraw/zinc/22/26/86/1170222686.db2.gz FAPZDYOTMCQSNX-QMMMGPOBSA-N 0 0 187.239 0.605 10 0 ACAERN Cc1ncc(C)c(NC[C@H](C)O)n1 1324399663 1170222705 /nfs/dbraw/zinc/22/27/05/1170222705.db2.gz MHJANYUQBOLIGZ-ZETCQYMHSA-N 0 0 181.239 0.886 10 0 ACAERN CC1(NC(=O)[C@@H](O)C2CCC2)CC1 1324402906 1170222728 /nfs/dbraw/zinc/22/27/28/1170222728.db2.gz BWXXLTJWEODAEQ-QMMMGPOBSA-N 0 0 183.251 0.816 10 0 ACAERN Cc1ncc(C)c(N(C)CC(N)=O)n1 1324399896 1170222770 /nfs/dbraw/zinc/22/27/70/1170222770.db2.gz RBXDBHMAHWBCLL-UHFFFAOYSA-N 0 0 194.238 0.015 10 0 ACAERN Cc1ncc(C)c(N[C@@H](C)CO)n1 1324399670 1170223041 /nfs/dbraw/zinc/22/30/41/1170223041.db2.gz MOLGOLVEDHNTBI-ZETCQYMHSA-N 0 0 181.239 0.886 10 0 ACAERN CCN(C)C(=O)[C@@H]1CCNC(=O)CC1 1324257752 1170223263 /nfs/dbraw/zinc/22/32/63/1170223263.db2.gz CUUSYOHELNGHLR-QMMMGPOBSA-N 0 0 198.266 0.381 10 0 ACAERN O=C(Nn1cnnc1)C1(CCF)CC1 1324320395 1170223297 /nfs/dbraw/zinc/22/32/97/1170223297.db2.gz VXEHOPRMGUIIIC-UHFFFAOYSA-N 0 0 198.201 0.488 10 0 ACAERN COCC(=O)N1CC2(CCOCC2)C1 1324331181 1170223528 /nfs/dbraw/zinc/22/35/28/1170223528.db2.gz BLPOGRLDCUPOMC-UHFFFAOYSA-N 0 0 199.250 0.272 10 0 ACAERN Cc1ncc(C)c(N2CCOCC2)n1 1324399127 1170223812 /nfs/dbraw/zinc/22/38/12/1170223812.db2.gz HICFEHHJDQNFLQ-UHFFFAOYSA-N 0 0 193.250 0.930 10 0 ACAERN CC[C@@H](O)CC(=O)NOCC1CC1 1324465402 1170224182 /nfs/dbraw/zinc/22/41/82/1170224182.db2.gz FAPZDYOTMCQSNX-MRVPVSSYSA-N 0 0 187.239 0.605 10 0 ACAERN Cc1ncc(C)c(NC[C@@H](C)O)n1 1324399662 1170224293 /nfs/dbraw/zinc/22/42/93/1170224293.db2.gz MHJANYUQBOLIGZ-SSDOTTSWSA-N 0 0 181.239 0.886 10 0 ACAERN C[C@@H](CF)NC(=O)c1cccc[n+]1[O-] 1324568708 1170227213 /nfs/dbraw/zinc/22/72/13/1170227213.db2.gz KXYVIPMBMFYWLC-ZETCQYMHSA-N 0 0 198.197 0.408 10 0 ACAERN CC(C)ONC(=O)C1CC(C)(O)C1 1324558797 1170228121 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/nfs/dbraw/zinc/46/22/78/1170462278.db2.gz VHNSJHMPJUKRSQ-SGJFDWMWSA-N 0 0 186.207 0.521 10 0 ACAERN COC/C=C\C(=O)OC[C@@H]1CCO1 1344307418 1170462327 /nfs/dbraw/zinc/46/23/27/1170462327.db2.gz VHNSJHMPJUKRSQ-KZUAUGPASA-N 0 0 186.207 0.521 10 0 ACAERN CC(C)OCC(=O)OC[C@H]1CCO1 1344309643 1170462655 /nfs/dbraw/zinc/46/26/55/1170462655.db2.gz MWFSLRMCFBMFTC-MRVPVSSYSA-N 0 0 188.223 0.744 10 0 ACAERN Cn1cc(OC(=O)[C@H]2C[C@H]2F)cn1 1344086218 1170462680 /nfs/dbraw/zinc/46/26/80/1170462680.db2.gz HOEXRDJVANNWJS-NKWVEPMBSA-N 0 0 184.170 0.684 10 0 ACAERN CNC(=O)Cc1c[nH]c2cnccc12 1344054100 1170462749 /nfs/dbraw/zinc/46/27/49/1170462749.db2.gz AFIWCOAPPQWRJP-UHFFFAOYSA-N 0 0 189.218 0.851 10 0 ACAERN Cc1ncc(C)c(N2CC[C@H](O)C2)n1 1344034382 1170462980 /nfs/dbraw/zinc/46/29/80/1170462980.db2.gz YFJSIONMRHNXLN-VIFPVBQESA-N 0 0 193.250 0.664 10 0 ACAERN Cn1cc(OC(=O)[C@H]2C[C@@H]2F)cn1 1344086216 1170463074 /nfs/dbraw/zinc/46/30/74/1170463074.db2.gz HOEXRDJVANNWJS-BQBZGAKWSA-N 0 0 184.170 0.684 10 0 ACAERN COC/C=C\C(=O)OC[C@H]1CCO1 1344307421 1170463136 /nfs/dbraw/zinc/46/31/36/1170463136.db2.gz VHNSJHMPJUKRSQ-YAJNLLPGSA-N 0 0 186.207 0.521 10 0 ACAERN Cc1ncc(C)c(NC(N)=O)n1 1344041150 1170463152 /nfs/dbraw/zinc/46/31/52/1170463152.db2.gz HGTXDPGWVZESPD-UHFFFAOYSA-N 0 0 166.184 0.584 10 0 ACAERN O=C(COC1CC1)OC1CSC1 1344284422 1170463414 /nfs/dbraw/zinc/46/34/14/1170463414.db2.gz XHQFMJLJAYVOEX-UHFFFAOYSA-N 0 0 188.248 0.824 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OC[C@H]1CCO1 1344307355 1170463452 /nfs/dbraw/zinc/46/34/52/1170463452.db2.gz SHRWQFZZNKEYOV-RNJXMRFFSA-N 0 0 170.208 0.975 10 0 ACAERN Cn1cc(OC(=O)[C@@H]2C[C@H]2F)cn1 1344086220 1170463486 /nfs/dbraw/zinc/46/34/86/1170463486.db2.gz HOEXRDJVANNWJS-RNFRBKRXSA-N 0 0 184.170 0.684 10 0 ACAERN COC/C=C/C(=O)OC[C@H]1CCO1 1344307420 1170463525 /nfs/dbraw/zinc/46/35/25/1170463525.db2.gz VHNSJHMPJUKRSQ-UFUPEUMYSA-N 0 0 186.207 0.521 10 0 ACAERN O=C(OC1CC1)c1ncccn1 1344073952 1170463556 /nfs/dbraw/zinc/46/35/56/1170463556.db2.gz GEDZMUQJILYCFD-UHFFFAOYSA-N 0 0 164.164 0.796 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OC[C@@H]1CCO1 1344307354 1170463565 /nfs/dbraw/zinc/46/35/65/1170463565.db2.gz SHRWQFZZNKEYOV-FXQIFTODSA-N 0 0 170.208 0.975 10 0 ACAERN CCN(C)C(=O)C(=O)N1CC[C@@H](C)C1 1344580784 1170464479 /nfs/dbraw/zinc/46/44/79/1170464479.db2.gz HRTDTYDWUOEVMR-MRVPVSSYSA-N 0 0 198.266 0.333 10 0 ACAERN C[C@H]1CCN(C(=O)C(=O)N2CCC2)C1 1344580360 1170465282 /nfs/dbraw/zinc/46/52/82/1170465282.db2.gz GISOQOKCPNEHDE-QMMMGPOBSA-N 0 0 196.250 0.087 10 0 ACAERN CCN(C)C(=O)C(=O)N1CC[C@H](C)C1 1344580785 1170465628 /nfs/dbraw/zinc/46/56/28/1170465628.db2.gz HRTDTYDWUOEVMR-QMMMGPOBSA-N 0 0 198.266 0.333 10 0 ACAERN C[C@@H]1CCN(C(=O)C(=O)N2CCC2)C1 1344580358 1170465818 /nfs/dbraw/zinc/46/58/18/1170465818.db2.gz GISOQOKCPNEHDE-MRVPVSSYSA-N 0 0 196.250 0.087 10 0 ACAERN O=C(OC[C@@H]1CCO1)c1cccnn1 1344804300 1170466539 /nfs/dbraw/zinc/46/65/39/1170466539.db2.gz NKNZCPCSTZTNCN-ZETCQYMHSA-N 0 0 194.190 0.422 10 0 ACAERN O=C(OC[C@@H]1CCO1)C1CC1 1344815166 1170466701 /nfs/dbraw/zinc/46/67/01/1170466701.db2.gz UMLUVLRGIQMFKM-ZETCQYMHSA-N 0 0 156.181 0.729 10 0 ACAERN CC(=O)O[C@@H]1CSc2nccn2C1 1345044900 1170466885 /nfs/dbraw/zinc/46/68/85/1170466885.db2.gz HMZBPLXGJQPRPY-ZETCQYMHSA-N 0 0 198.247 0.921 10 0 ACAERN O=C(OC[C@@H]1CCO1)[C@@H]1[C@H]2COC[C@H]21 1344803529 1170467201 /nfs/dbraw/zinc/46/72/01/1170467201.db2.gz CBZWJXSAEXUKPH-RBXMUDONSA-N 0 0 198.218 0.211 10 0 ACAERN O=C(OCC1COC1)c1cccnn1 1344944692 1170467374 /nfs/dbraw/zinc/46/73/74/1170467374.db2.gz FKPBKVDTJKGTET-UHFFFAOYSA-N 0 0 194.190 0.280 10 0 ACAERN O=C(OC[C@H]1CCO1)c1cccnn1 1344804297 1170467468 /nfs/dbraw/zinc/46/74/68/1170467468.db2.gz NKNZCPCSTZTNCN-SSDOTTSWSA-N 0 0 194.190 0.422 10 0 ACAERN CC(=O)O[C@H]1CSc2nccn2C1 1345044899 1170467641 /nfs/dbraw/zinc/46/76/41/1170467641.db2.gz HMZBPLXGJQPRPY-SSDOTTSWSA-N 0 0 198.247 0.921 10 0 ACAERN Cc1nocc1C(=O)OC[C@H]1CCO1 1344805100 1170467689 /nfs/dbraw/zinc/46/76/89/1170467689.db2.gz WFHIQKMSAIVUMA-SSDOTTSWSA-N 0 0 197.190 0.929 10 0 ACAERN Cc1nocc1C(=O)OC[C@@H]1CCO1 1344805110 1170467727 /nfs/dbraw/zinc/46/77/27/1170467727.db2.gz WFHIQKMSAIVUMA-ZETCQYMHSA-N 0 0 197.190 0.929 10 0 ACAERN O=C(OC[C@H]1CCO1)C1CC1 1344815165 1170467818 /nfs/dbraw/zinc/46/78/18/1170467818.db2.gz UMLUVLRGIQMFKM-SSDOTTSWSA-N 0 0 156.181 0.729 10 0 ACAERN O=C(OC[C@H]1CCO1)[C@@H]1[C@H]2COC[C@H]21 1344803528 1170467986 /nfs/dbraw/zinc/46/79/86/1170467986.db2.gz CBZWJXSAEXUKPH-HXFLIBJXSA-N 0 0 198.218 0.211 10 0 ACAERN CON(C)C(=O)Nc1ccc[n+]([O-])c1 1345433392 1170468878 /nfs/dbraw/zinc/46/88/78/1170468878.db2.gz ORVDMZPNKKIEBD-UHFFFAOYSA-N 0 0 197.194 0.345 10 0 ACAERN Cc1ccnc(C(=O)OC[C@@H](C)O)n1 1345227251 1170469249 /nfs/dbraw/zinc/46/92/49/1170469249.db2.gz RJGQCWDVYDINFR-SSDOTTSWSA-N 0 0 196.206 0.323 10 0 ACAERN Cc1ccnc(C(=O)OC[C@H](C)O)n1 1345227252 1170469381 /nfs/dbraw/zinc/46/93/81/1170469381.db2.gz RJGQCWDVYDINFR-ZETCQYMHSA-N 0 0 196.206 0.323 10 0 ACAERN O=C1C[C@@H](COC(=O)C2CC2)CO1 1345104700 1170469671 /nfs/dbraw/zinc/46/96/71/1170469671.db2.gz PFMZDLWXSNQVKP-ZCFIWIBFSA-N 0 0 184.191 0.503 10 0 ACAERN O=C1C[C@H](COC(=O)C2CC2)CO1 1345104660 1170469958 /nfs/dbraw/zinc/46/99/58/1170469958.db2.gz PFMZDLWXSNQVKP-LURJTMIESA-N 0 0 184.191 0.503 10 0 ACAERN O=C1CC(C(=O)OCCOC2CC2)C1 1345313294 1170470243 /nfs/dbraw/zinc/47/02/43/1170470243.db2.gz HBYGIFXXWZIVDV-UHFFFAOYSA-N 0 0 198.218 0.688 10 0 ACAERN CCCNC(=O)Nc1ccc[n+]([O-])c1 1345432591 1170470400 /nfs/dbraw/zinc/47/04/00/1170470400.db2.gz IHTYNCNBVZSSOT-UHFFFAOYSA-N 0 0 195.222 0.852 10 0 ACAERN CCC(=O)NCCCc1ncn(C)n1 1346069890 1170476559 /nfs/dbraw/zinc/47/65/59/1170476559.db2.gz WJUXUCNHQFPQLM-UHFFFAOYSA-N 0 0 196.254 0.274 10 0 ACAERN Cc1nnc(CCSCCO)o1 1345090464 1170470705 /nfs/dbraw/zinc/47/07/05/1170470705.db2.gz NQPQTHLWBQYSIN-UHFFFAOYSA-N 0 0 188.252 0.646 10 0 ACAERN O=C(OCC1COC1)[C@H]1CC12CC2 1345566624 1170471462 /nfs/dbraw/zinc/47/14/62/1170471462.db2.gz NUBDJMYTOAFHDQ-MRVPVSSYSA-N 0 0 182.219 0.976 10 0 ACAERN Cn1ccc(C(=O)OC[C@H]2CCO2)n1 1345621771 1170471842 /nfs/dbraw/zinc/47/18/42/1170471842.db2.gz TVBSSPVQBHBGJK-SSDOTTSWSA-N 0 0 196.206 0.366 10 0 ACAERN Cc1[nH]cnc1C(=O)OC[C@H]1CCO1 1345614083 1170471855 /nfs/dbraw/zinc/47/18/55/1170471855.db2.gz XEQRFUJPMRQPHO-SSDOTTSWSA-N 0 0 196.206 0.664 10 0 ACAERN COC(C)(C)C(=O)OC[C@H]1CCO1 1345621168 1170471988 /nfs/dbraw/zinc/47/19/88/1170471988.db2.gz NQTDXLMQCVVWEG-SSDOTTSWSA-N 0 0 188.223 0.744 10 0 ACAERN COC(C)(C)C(=O)OC[C@@H]1CCO1 1345621170 1170472050 /nfs/dbraw/zinc/47/20/50/1170472050.db2.gz NQTDXLMQCVVWEG-ZETCQYMHSA-N 0 0 188.223 0.744 10 0 ACAERN Cc1[nH]cnc1C(=O)OC[C@@H]1CCO1 1345614084 1170472141 /nfs/dbraw/zinc/47/21/41/1170472141.db2.gz XEQRFUJPMRQPHO-ZETCQYMHSA-N 0 0 196.206 0.664 10 0 ACAERN Cc1[nH]ncc1C(=O)OC[C@H]1CCO1 1345622083 1170472298 /nfs/dbraw/zinc/47/22/98/1170472298.db2.gz WWEWLQIGNGOJRA-SSDOTTSWSA-N 0 0 196.206 0.664 10 0 ACAERN CCNc1cccnc1C(=O)NOC 1345587824 1170472341 /nfs/dbraw/zinc/47/23/41/1170472341.db2.gz KWLCXVPJECXBSC-UHFFFAOYSA-N 0 0 195.222 0.805 10 0 ACAERN Cc1[nH]ncc1C(=O)OC[C@@H]1CCO1 1345622084 1170472381 /nfs/dbraw/zinc/47/23/81/1170472381.db2.gz WWEWLQIGNGOJRA-ZETCQYMHSA-N 0 0 196.206 0.664 10 0 ACAERN Cc1ncoc1C(=O)OC[C@@H]1CCO1 1345611103 1170472545 /nfs/dbraw/zinc/47/25/45/1170472545.db2.gz FCTMEXSUGNXEOL-ZETCQYMHSA-N 0 0 197.190 0.929 10 0 ACAERN CCc1cc(N2C(=O)CNC2=O)no1 1345606921 1170472627 /nfs/dbraw/zinc/47/26/27/1170472627.db2.gz VRRSKKYEFNBEQK-UHFFFAOYSA-N 0 0 195.178 0.293 10 0 ACAERN O=C(OCC1COC1)[C@@H]1CC12CC2 1345566628 1170472711 /nfs/dbraw/zinc/47/27/11/1170472711.db2.gz NUBDJMYTOAFHDQ-QMMMGPOBSA-N 0 0 182.219 0.976 10 0 ACAERN O=C(COC1CC1)OCC1COC1 1345565862 1170472865 /nfs/dbraw/zinc/47/28/65/1170472865.db2.gz LWGPHZRDJYGQRL-UHFFFAOYSA-N 0 0 186.207 0.355 10 0 ACAERN Cc1ncoc1C(=O)OC[C@H]1CCO1 1345611102 1170472917 /nfs/dbraw/zinc/47/29/17/1170472917.db2.gz FCTMEXSUGNXEOL-SSDOTTSWSA-N 0 0 197.190 0.929 10 0 ACAERN Cn1ccc(C(=O)OC[C@@H]2CCO2)n1 1345621772 1170473056 /nfs/dbraw/zinc/47/30/56/1170473056.db2.gz TVBSSPVQBHBGJK-ZETCQYMHSA-N 0 0 196.206 0.366 10 0 ACAERN COCc1nocc1C(=O)N(C)C#N 1345671525 1170473731 /nfs/dbraw/zinc/47/37/31/1170473731.db2.gz JDNXBSYHGUOGSA-UHFFFAOYSA-N 0 0 195.178 0.374 10 0 ACAERN CCn1cc(COC(C)=O)nn1 1345656167 1170474289 /nfs/dbraw/zinc/47/42/89/1170474289.db2.gz XUWFUHOPQATMAY-UHFFFAOYSA-N 0 0 169.184 0.361 10 0 ACAERN CCOC(=O)c1conc1COC 1345659424 1170474464 /nfs/dbraw/zinc/47/44/64/1170474464.db2.gz BBPUAGYTYQFSDG-UHFFFAOYSA-N 0 0 185.179 0.998 10 0 ACAERN Cn1ccc(C(=O)OC[C@H]2CCO2)c1 1346034327 1170475874 /nfs/dbraw/zinc/47/58/74/1170475874.db2.gz DEFZYJFZFPEWNI-SECBINFHSA-N 0 0 195.218 0.971 10 0 ACAERN NC(=O)N1CC[C@@]2(C1)CC2(F)F 1346116823 1170475960 /nfs/dbraw/zinc/47/59/60/1170475960.db2.gz NMBGJTGMEVVURP-LURJTMIESA-N 0 0 176.166 0.796 10 0 ACAERN CCO[C@@H](C)C(=O)OC[C@H]1CCO1 1346037394 1170476014 /nfs/dbraw/zinc/47/60/14/1170476014.db2.gz YKISUDPXMOIQND-JGVFFNPUSA-N 0 0 188.223 0.744 10 0 ACAERN CC1(C(=O)OC[C@@H]2CCO2)COC1 1346036363 1170476051 /nfs/dbraw/zinc/47/60/51/1170476051.db2.gz QIVKTCWYSTYGJI-ZETCQYMHSA-N 0 0 186.207 0.355 10 0 ACAERN NC(=O)N1CC[C@]2(C1)CC2(F)F 1346116837 1170476331 /nfs/dbraw/zinc/47/63/31/1170476331.db2.gz NMBGJTGMEVVURP-ZCFIWIBFSA-N 0 0 176.166 0.796 10 0 ACAERN O=C(OC[C@H]1CCO1)c1cocn1 1346037019 1170476400 /nfs/dbraw/zinc/47/64/00/1170476400.db2.gz UIAWFNOQNQXROH-ZCFIWIBFSA-N 0 0 183.163 0.620 10 0 ACAERN O=C(OC[C@@H]1CCO1)c1cocn1 1346037018 1170476698 /nfs/dbraw/zinc/47/66/98/1170476698.db2.gz UIAWFNOQNQXROH-LURJTMIESA-N 0 0 183.163 0.620 10 0 ACAERN O=C(OC[C@H]1CCO1)C1=COCC1 1346036697 1170476771 /nfs/dbraw/zinc/47/67/71/1170476771.db2.gz SQQWSNNNFHWCEC-MRVPVSSYSA-N 0 0 184.191 0.623 10 0 ACAERN O=C(Cc1cc[nH]n1)OC[C@H]1CCO1 1346034636 1170476783 /nfs/dbraw/zinc/47/67/83/1170476783.db2.gz HXHWPNWSDOWRKO-MRVPVSSYSA-N 0 0 196.206 0.284 10 0 ACAERN CCO[C@H](C)C(=O)OC[C@H]1CCO1 1346037392 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0.195 10 0 ACAERN C[C@@H](OC(=O)[C@H]1CC12CC2)C(N)=O 1348014402 1170499300 /nfs/dbraw/zinc/49/93/00/1170499300.db2.gz ZAUMGZWOEQVZTR-PHDIDXHHSA-N 0 0 183.207 0.204 10 0 ACAERN CCCC(=O)NC[C@H](O)c1c[nH]cn1 1348153573 1170499354 /nfs/dbraw/zinc/49/93/54/1170499354.db2.gz CIMCHEVYZUHYFB-QMMMGPOBSA-N 0 0 197.238 0.359 10 0 ACAERN C/C=C\C(=O)N[C@H](C)/C=C/C(=O)OC 1348150835 1170499493 /nfs/dbraw/zinc/49/94/93/1170499493.db2.gz WQVFRCMHAOCSAG-SOIHFEEHSA-N 0 0 197.234 0.796 10 0 ACAERN C/C=C/C(=O)N[C@H](C)/C=C/C(=O)OC 1348150836 1170499552 /nfs/dbraw/zinc/49/95/52/1170499552.db2.gz WQVFRCMHAOCSAG-VZJIETKXSA-N 0 0 197.234 0.796 10 0 ACAERN O=C(NCc1nc[nH]n1)C12CC(C1)C2 1348123700 1170499748 /nfs/dbraw/zinc/49/97/48/1170499748.db2.gz SGIUSPPWIZVDSQ-UHFFFAOYSA-N 0 0 192.222 0.221 10 0 ACAERN C/C=C/C(=O)N[C@H](C)/C=C\C(=O)OC 1348150837 1170499758 /nfs/dbraw/zinc/49/97/58/1170499758.db2.gz WQVFRCMHAOCSAG-XXGLWVTDSA-N 0 0 197.234 0.796 10 0 ACAERN CCCC(=O)NC[C@@H](O)c1c[nH]cn1 1348153572 1170499808 /nfs/dbraw/zinc/49/98/08/1170499808.db2.gz CIMCHEVYZUHYFB-MRVPVSSYSA-N 0 0 197.238 0.359 10 0 ACAERN C[C@@H](OC(=O)[C@@H]1CC12CC2)C(N)=O 1348014403 1170499973 /nfs/dbraw/zinc/49/99/73/1170499973.db2.gz ZAUMGZWOEQVZTR-RITPCOANSA-N 0 0 183.207 0.204 10 0 ACAERN COC(=O)/C=C\[C@H](C)NC(=O)C1CC1 1348162494 1170500025 /nfs/dbraw/zinc/50/00/25/1170500025.db2.gz XIYJRCUUIGTUHA-NFNQMPKISA-N 0 0 197.234 0.630 10 0 ACAERN OCC1CN(c2nccnc2F)C1 1348109823 1170500351 /nfs/dbraw/zinc/50/03/51/1170500351.db2.gz BRXCUDTXNJXGLP-UHFFFAOYSA-N 0 0 183.186 0.044 10 0 ACAERN C/C=C\C(=O)N[C@H](C)/C=C\C(=O)OC 1348150834 1170500421 /nfs/dbraw/zinc/50/04/21/1170500421.db2.gz WQVFRCMHAOCSAG-NXAQGMIESA-N 0 0 197.234 0.796 10 0 ACAERN COC(=O)/C=C\[C@@H](C)NC(=O)C1CC1 1348162493 1170500553 /nfs/dbraw/zinc/50/05/53/1170500553.db2.gz XIYJRCUUIGTUHA-FXHNIGACSA-N 0 0 197.234 0.630 10 0 ACAERN COC(=O)/C=C/[C@@H](C)NC(=O)C1CC1 1348162495 1170500846 /nfs/dbraw/zinc/50/08/46/1170500846.db2.gz XIYJRCUUIGTUHA-XUTFHDRNSA-N 0 0 197.234 0.630 10 0 ACAERN COC(=O)/C=C/[C@H](C)NC(=O)C1CC1 1348162496 1170500893 /nfs/dbraw/zinc/50/08/93/1170500893.db2.gz XIYJRCUUIGTUHA-ZAXDUSRUSA-N 0 0 197.234 0.630 10 0 ACAERN O=C([C@@H]1C[C@@H]1F)N1C[C@H](O)C2(CC2)C1 1348253892 1170501199 /nfs/dbraw/zinc/50/11/99/1170501199.db2.gz ZSJQAAPXZULIGZ-CSMHCCOUSA-N 0 0 199.225 0.328 10 0 ACAERN CNC(=O)[C@@H]1CCn2cc(C)nc2C1 1348460418 1170501478 /nfs/dbraw/zinc/50/14/78/1170501478.db2.gz ZUWWBCUIOVRWKW-MRVPVSSYSA-N 0 0 193.250 0.500 10 0 ACAERN CCN(OC)C(=O)[C@H]1CCC(=O)C1 1348366598 1170501942 /nfs/dbraw/zinc/50/19/42/1170501942.db2.gz FZAPZZLSJGIWIS-ZETCQYMHSA-N 0 0 185.223 0.766 10 0 ACAERN COCC1(C2CC2)CN(C(N)=O)C1 1348502647 1170502112 /nfs/dbraw/zinc/50/21/12/1170502112.db2.gz UEZBDWISKLROGB-UHFFFAOYSA-N 0 0 184.239 0.424 10 0 ACAERN CCC(=O)NC1(c2ncon2)CC1 1348502191 1170502251 /nfs/dbraw/zinc/50/22/51/1170502251.db2.gz DCJXFTRBWFGRRF-UHFFFAOYSA-N 0 0 181.195 0.585 10 0 ACAERN CCN(OC)C(=O)c1coc(CO)c1 1348368042 1170502352 /nfs/dbraw/zinc/50/23/52/1170502352.db2.gz RPZQZPRVCPFHBC-UHFFFAOYSA-N 0 0 199.206 0.795 10 0 ACAERN Cc1ncc(CNC2(C(N)=O)CC2)o1 1348384184 1170502465 /nfs/dbraw/zinc/50/24/65/1170502465.db2.gz UBYLVIDHCMVZPL-UHFFFAOYSA-N 0 0 195.222 0.091 10 0 ACAERN CCN(OC)C(=O)[C@@H]1CCC(=O)C1 1348366596 1170502662 /nfs/dbraw/zinc/50/26/62/1170502662.db2.gz FZAPZZLSJGIWIS-SSDOTTSWSA-N 0 0 185.223 0.766 10 0 ACAERN O=C([C@@H]1C[C@H]1F)N1C[C@H](O)C2(CC2)C1 1348253894 1170502763 /nfs/dbraw/zinc/50/27/63/1170502763.db2.gz ZSJQAAPXZULIGZ-PRJMDXOYSA-N 0 0 199.225 0.328 10 0 ACAERN CNC(=O)[C@H]1CCn2cc(C)nc2C1 1348460422 1170502946 /nfs/dbraw/zinc/50/29/46/1170502946.db2.gz ZUWWBCUIOVRWKW-QMMMGPOBSA-N 0 0 193.250 0.500 10 0 ACAERN O=C([C@@H]1C[C@H]1F)N1C[C@@H](O)C2(CC2)C1 1348253891 1170503112 /nfs/dbraw/zinc/50/31/12/1170503112.db2.gz ZSJQAAPXZULIGZ-BWZBUEFSSA-N 0 0 199.225 0.328 10 0 ACAERN CCOc1cc(C(=O)NC)[nH]n1 1348457597 1170503213 /nfs/dbraw/zinc/50/32/13/1170503213.db2.gz GGQUUWAHOGUEIL-UHFFFAOYSA-N 0 0 169.184 0.168 10 0 ACAERN COC(=O)/C=C/[C@H](C)NC(=O)C(C)C 1348696237 1170503706 /nfs/dbraw/zinc/50/37/06/1170503706.db2.gz WRCNLCVRJPDXOH-GJIOHYHPSA-N 0 0 199.250 0.876 10 0 ACAERN O=C([C@H]1C[C@@H]1F)N1CC2(CCOC2)C1 1348694992 1170503797 /nfs/dbraw/zinc/50/37/97/1170503797.db2.gz AEIDYQSHPOSANL-YUMQZZPRSA-N 0 0 199.225 0.593 10 0 ACAERN COC(=O)/C=C/[C@@H](C)NC(=O)C(C)C 1348696239 1170504023 /nfs/dbraw/zinc/50/40/23/1170504023.db2.gz WRCNLCVRJPDXOH-HQZHTGGTSA-N 0 0 199.250 0.876 10 0 ACAERN COC(=O)/C=C\[C@@H](C)NC(=O)C(C)C 1348696241 1170504106 /nfs/dbraw/zinc/50/41/06/1170504106.db2.gz WRCNLCVRJPDXOH-RPSMYOMKSA-N 0 0 199.250 0.876 10 0 ACAERN O=C([C@H]1C[C@H]1F)N1CC2(CCOC2)C1 1348694990 1170504153 /nfs/dbraw/zinc/50/41/53/1170504153.db2.gz AEIDYQSHPOSANL-JGVFFNPUSA-N 0 0 199.225 0.593 10 0 ACAERN Cc1noc(C(=O)N2CC=CC2)n1 1348546017 1170504259 /nfs/dbraw/zinc/50/42/59/1170504259.db2.gz FZMXNKYONBZWQK-UHFFFAOYSA-N 0 0 179.179 0.390 10 0 ACAERN O=C([C@@H]1C[C@H]1F)N1CC2(CCOC2)C1 1348694989 1170504449 /nfs/dbraw/zinc/50/44/49/1170504449.db2.gz AEIDYQSHPOSANL-HTQZYQBOSA-N 0 0 199.225 0.593 10 0 ACAERN COC(=O)/C=C\[C@H](C)NC(=O)C(C)C 1348696243 1170504478 /nfs/dbraw/zinc/50/44/78/1170504478.db2.gz WRCNLCVRJPDXOH-SLGIHZDVSA-N 0 0 199.250 0.876 10 0 ACAERN O=C([C@@H]1C[C@@H]1F)N1CC2(CCOC2)C1 1348694991 1170504800 /nfs/dbraw/zinc/50/48/00/1170504800.db2.gz AEIDYQSHPOSANL-SFYZADRCSA-N 0 0 199.225 0.593 10 0 ACAERN CCn1cccc1C(=O)N1CCOC1 1348706583 1170504905 /nfs/dbraw/zinc/50/49/05/1170504905.db2.gz HOSQJGDYSNDPBN-UHFFFAOYSA-N 0 0 194.234 0.938 10 0 ACAERN CC(=O)NCC1(n2cccn2)CC1 1348524172 1170505032 /nfs/dbraw/zinc/50/50/32/1170505032.db2.gz JOAXAWUFQGBKDK-UHFFFAOYSA-N 0 0 179.223 0.508 10 0 ACAERN COCc1nnc(-c2ccnnc2)o1 1348908077 1170506766 /nfs/dbraw/zinc/50/67/66/1170506766.db2.gz AGAHLHCUTQJZLH-UHFFFAOYSA-N 0 0 192.178 0.673 10 0 ACAERN O=C([C@H]1C[C@H]1F)N1CCCO1 1349243976 1170507904 /nfs/dbraw/zinc/50/79/04/1170507904.db2.gz GKMXMEVGZQLDAH-NTSWFWBYSA-N 0 0 159.160 0.508 10 0 ACAERN O=C(OCc1ncccn1)[C@@H]1C[C@H]1F 1349099614 1170507934 /nfs/dbraw/zinc/50/79/34/1170507934.db2.gz LTKXBLICQFISBM-RNFRBKRXSA-N 0 0 196.181 0.878 10 0 ACAERN Cc1conc1CNC(=O)[C@H]1C[C@H]1F 1349186198 1170508069 /nfs/dbraw/zinc/50/80/69/1170508069.db2.gz XBLYRMXARGDEGG-NKWVEPMBSA-N 0 0 198.197 0.957 10 0 ACAERN CCN(OC)C(=O)Cn1cc(C)cn1 1349263197 1170508076 /nfs/dbraw/zinc/50/80/76/1170508076.db2.gz FOHNWCZUIJPVPW-UHFFFAOYSA-N 0 0 197.238 0.601 10 0 ACAERN Cc1conc1CNC(=O)[C@@H]1C[C@H]1F 1349186199 1170508262 /nfs/dbraw/zinc/50/82/62/1170508262.db2.gz XBLYRMXARGDEGG-RNFRBKRXSA-N 0 0 198.197 0.957 10 0 ACAERN C[C@H](NC(=O)[C@H]1C[C@H]1F)c1cn[nH]c1 1349368612 1170508287 /nfs/dbraw/zinc/50/82/87/1170508287.db2.gz NCCWYUNDOQHQIY-APQOSEDMSA-N 0 0 197.213 0.945 10 0 ACAERN O=C(OCc1ncccn1)[C@H]1C[C@H]1F 1349099612 1170508470 /nfs/dbraw/zinc/50/84/70/1170508470.db2.gz LTKXBLICQFISBM-NKWVEPMBSA-N 0 0 196.181 0.878 10 0 ACAERN O=C([C@@H]1C[C@@H]1F)N1CCCO1 1349243978 1170508582 /nfs/dbraw/zinc/50/85/82/1170508582.db2.gz GKMXMEVGZQLDAH-RITPCOANSA-N 0 0 159.160 0.508 10 0 ACAERN O=C(N[C@H](CO)C1CC1)[C@H]1C[C@@H]1F 1349390870 1170508587 /nfs/dbraw/zinc/50/85/87/1170508587.db2.gz DZMUXKYYIWMWOY-BIIVOSGPSA-N 0 0 187.214 0.232 10 0 ACAERN C[C@H](NC(=O)[C@H]1C[C@@H]1F)c1cn[nH]c1 1349368617 1170508637 /nfs/dbraw/zinc/50/86/37/1170508637.db2.gz NCCWYUNDOQHQIY-GEVIPFJHSA-N 0 0 197.213 0.945 10 0 ACAERN C[C@H](NC(=O)[C@@H]1C[C@H]1F)c1cn[nH]c1 1349368620 1170508885 /nfs/dbraw/zinc/50/88/85/1170508885.db2.gz NCCWYUNDOQHQIY-UIISKDMLSA-N 0 0 197.213 0.945 10 0 ACAERN O=C(OCc1ncccn1)[C@H]1C[C@@H]1F 1349099592 1170508940 /nfs/dbraw/zinc/50/89/40/1170508940.db2.gz LTKXBLICQFISBM-BQBZGAKWSA-N 0 0 196.181 0.878 10 0 ACAERN CCN(OC)C(=O)[C@@H](O)C1CCC1 1349394570 1170509020 /nfs/dbraw/zinc/50/90/20/1170509020.db2.gz CENRWYQZVNVOOJ-QMMMGPOBSA-N 0 0 187.239 0.557 10 0 ACAERN O=C(OCc1ncccn1)[C@@H]1C[C@@H]1F 1349099616 1170509115 /nfs/dbraw/zinc/50/91/15/1170509115.db2.gz LTKXBLICQFISBM-RQJHMYQMSA-N 0 0 196.181 0.878 10 0 ACAERN C[C@H](NC(=O)[C@@H]1C[C@@H]1F)c1cn[nH]c1 1349368616 1170509142 /nfs/dbraw/zinc/50/91/42/1170509142.db2.gz NCCWYUNDOQHQIY-ARDNSNSESA-N 0 0 197.213 0.945 10 0 ACAERN O=C(N[C@H](CO)C1CC1)[C@H]1C[C@H]1F 1349390873 1170509208 /nfs/dbraw/zinc/50/92/08/1170509208.db2.gz DZMUXKYYIWMWOY-XLPZGREQSA-N 0 0 187.214 0.232 10 0 ACAERN O=C([C@H]1C[C@@H]1F)N1CCCO1 1349243979 1170509287 /nfs/dbraw/zinc/50/92/87/1170509287.db2.gz GKMXMEVGZQLDAH-WDSKDSINSA-N 0 0 159.160 0.508 10 0 ACAERN CCN(OC)C(=O)c1nccc(C)n1 1349396002 1170509759 /nfs/dbraw/zinc/50/97/59/1170509759.db2.gz NMCFGQMLRZGJEH-UHFFFAOYSA-N 0 0 195.222 0.809 10 0 ACAERN O=C([C@@H]1C[C@H]1F)N1CCCO1 1349243977 1170509825 /nfs/dbraw/zinc/50/98/25/1170509825.db2.gz GKMXMEVGZQLDAH-PHDIDXHHSA-N 0 0 159.160 0.508 10 0 ACAERN O=C(N[C@H](CO)C1CC1)[C@@H]1C[C@H]1F 1349390871 1170509860 /nfs/dbraw/zinc/50/98/60/1170509860.db2.gz DZMUXKYYIWMWOY-BWZBUEFSSA-N 0 0 187.214 0.232 10 0 ACAERN Cc1conc1CNC(=O)[C@H]1C[C@@H]1F 1349186197 1170509797 /nfs/dbraw/zinc/50/97/97/1170509797.db2.gz XBLYRMXARGDEGG-BQBZGAKWSA-N 0 0 198.197 0.957 10 0 ACAERN CCN(OC)C(=O)COC(F)F 1349394742 1170509884 /nfs/dbraw/zinc/50/98/84/1170509884.db2.gz CYQUPLUKFRCPHM-UHFFFAOYSA-N 0 0 183.154 0.636 10 0 ACAERN CCN(OC)C(=O)[C@H](O)C1CCC1 1349394567 1170509941 /nfs/dbraw/zinc/50/99/41/1170509941.db2.gz CENRWYQZVNVOOJ-MRVPVSSYSA-N 0 0 187.239 0.557 10 0 ACAERN O=C(N[C@H](CO)C1CC1)[C@@H]1C[C@@H]1F 1349390872 1170509977 /nfs/dbraw/zinc/50/99/77/1170509977.db2.gz DZMUXKYYIWMWOY-GJMOJQLCSA-N 0 0 187.214 0.232 10 0 ACAERN Cc1conc1CNC(=O)[C@@H]1C[C@@H]1F 1349186200 1170509982 /nfs/dbraw/zinc/50/99/82/1170509982.db2.gz XBLYRMXARGDEGG-RQJHMYQMSA-N 0 0 198.197 0.957 10 0 ACAERN O=C(N[C@H]1CCCOC1)[C@H]1C[C@@H]1F 1349633805 1170510295 /nfs/dbraw/zinc/51/02/95/1170510295.db2.gz XBOZGYAFHBVDRH-FXQIFTODSA-N 0 0 187.214 0.640 10 0 ACAERN Cn1cc(C(=O)OC[C@H]2CCO2)cn1 1349642720 1170510371 /nfs/dbraw/zinc/51/03/71/1170510371.db2.gz YZDDBDBPXPIZIH-MRVPVSSYSA-N 0 0 196.206 0.366 10 0 ACAERN CC(=O)CN[C@H](C)c1ncn(C)n1 1349645755 1170510398 /nfs/dbraw/zinc/51/03/98/1170510398.db2.gz ATUXCPQNDUPLAO-SSDOTTSWSA-N 0 0 182.227 0.055 10 0 ACAERN COC/C=C/C(=O)OC1CSC1 1349538378 1170510630 /nfs/dbraw/zinc/51/06/30/1170510630.db2.gz GKEKBLAOSPKGHE-NSCUHMNNSA-N 0 0 188.248 0.848 10 0 ACAERN CCN(OC)C(=O)CC1(C)COC1 1349406987 1170510758 /nfs/dbraw/zinc/51/07/58/1170510758.db2.gz VDNFTYDUUBHTOP-UHFFFAOYSA-N 0 0 187.239 0.823 10 0 ACAERN CO[N-]C(=O)C1(CF)CCC1 1349443656 1170511088 /nfs/dbraw/zinc/51/10/88/1170511088.db2.gz LNXIKAAHRLMQER-UHFFFAOYSA-N 0 0 161.176 0.804 10 0 ACAERN O=C(N[C@H]1CCCOC1)[C@@H]1C[C@@H]1F 1349633806 1170511180 /nfs/dbraw/zinc/51/11/80/1170511180.db2.gz XBOZGYAFHBVDRH-RNJXMRFFSA-N 0 0 187.214 0.640 10 0 ACAERN COC/C=C\C(=O)OC1CSC1 1349538377 1170511194 /nfs/dbraw/zinc/51/11/94/1170511194.db2.gz GKEKBLAOSPKGHE-IHWYPQMZSA-N 0 0 188.248 0.848 10 0 ACAERN O=C(N[C@H]1CCCOC1)[C@@H]1C[C@H]1F 1349633807 1170511213 /nfs/dbraw/zinc/51/12/13/1170511213.db2.gz XBOZGYAFHBVDRH-XLPZGREQSA-N 0 0 187.214 0.640 10 0 ACAERN O=C(N[C@H]1CCCOC1)[C@H]1C[C@H]1F 1349633764 1170511339 /nfs/dbraw/zinc/51/13/39/1170511339.db2.gz XBOZGYAFHBVDRH-BIIVOSGPSA-N 0 0 187.214 0.640 10 0 ACAERN Cn1cc(C(=O)OC[C@@H]2CCO2)cn1 1349642722 1170511620 /nfs/dbraw/zinc/51/16/20/1170511620.db2.gz YZDDBDBPXPIZIH-QMMMGPOBSA-N 0 0 196.206 0.366 10 0 ACAERN CC(=O)CN[C@@H](C)c1ncn(C)n1 1349645756 1170511802 /nfs/dbraw/zinc/51/18/02/1170511802.db2.gz ATUXCPQNDUPLAO-ZETCQYMHSA-N 0 0 182.227 0.055 10 0 ACAERN O=C(CO)NC1([C@@H]2CCCO2)CCC1 1349815951 1170512518 /nfs/dbraw/zinc/51/25/18/1170512518.db2.gz REWBJYYEDVMJRM-QMMMGPOBSA-N 0 0 199.250 0.197 10 0 ACAERN CCNC(=O)c1ncc(Cl)cn1 1349723951 1170512694 /nfs/dbraw/zinc/51/26/94/1170512694.db2.gz XLMSLSOCLANATI-UHFFFAOYSA-N 0 0 185.614 0.880 10 0 ACAERN O=C(CO)NC1([C@H]2CCCO2)CCC1 1349815950 1170512878 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O=C(CO)NC[C@@H]1C[C@H]1C1CCCC1 1350905285 1170523999 /nfs/dbraw/zinc/52/39/99/1170523999.db2.gz XOKBMNVVKKRMLJ-UWVGGRQHSA-N 0 0 197.278 0.921 10 0 ACAERN O=C(CO)NC[C@H]1C[C@@H]1C1CCCC1 1350905284 1170524053 /nfs/dbraw/zinc/52/40/53/1170524053.db2.gz XOKBMNVVKKRMLJ-NXEZZACHSA-N 0 0 197.278 0.921 10 0 ACAERN O=C(CO)NC[C@@H]1C[C@@H]1C1CCCC1 1350905286 1170524069 /nfs/dbraw/zinc/52/40/69/1170524069.db2.gz XOKBMNVVKKRMLJ-VHSXEESVSA-N 0 0 197.278 0.921 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)Cc1ncc[nH]1 1351012565 1170524512 /nfs/dbraw/zinc/52/45/12/1170524512.db2.gz KCGIUMMKFGBFFX-HTQZYQBOSA-N 0 0 193.250 0.867 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)Cc1ncc[nH]1 1351012568 1170524731 /nfs/dbraw/zinc/52/47/31/1170524731.db2.gz KCGIUMMKFGBFFX-SFYZADRCSA-N 0 0 193.250 0.867 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)Cc1ncc[nH]1 1351012566 1170524763 /nfs/dbraw/zinc/52/47/63/1170524763.db2.gz KCGIUMMKFGBFFX-JGVFFNPUSA-N 0 0 193.250 0.867 10 0 ACAERN CCN(C[C@@H](C)OC)c1nnnn1C 1351010056 1170524785 /nfs/dbraw/zinc/52/47/85/1170524785.db2.gz GBCPTHFCADXJNB-SSDOTTSWSA-N 0 0 199.258 0.071 10 0 ACAERN CCN(C[C@H](C)OC)c1nnnn1C 1351010067 1170524829 /nfs/dbraw/zinc/52/48/29/1170524829.db2.gz GBCPTHFCADXJNB-ZETCQYMHSA-N 0 0 199.258 0.071 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)Cc1ncc[nH]1 1351012570 1170524971 /nfs/dbraw/zinc/52/49/71/1170524971.db2.gz KCGIUMMKFGBFFX-YUMQZZPRSA-N 0 0 193.250 0.867 10 0 ACAERN CC[C@@H](O)c1cn(C2CC(O)C2)nn1 1351746614 1170525598 /nfs/dbraw/zinc/52/55/98/1170525598.db2.gz DXBYTVJVZSMNAA-QXUHLLMWSA-N 0 0 197.238 0.417 10 0 ACAERN C[C@H](c1csnn1)S(C)(=O)=O 1351652270 1170525723 /nfs/dbraw/zinc/52/57/23/1170525723.db2.gz DRPQCXOVSCBOIN-SCSAIBSYSA-N 0 0 192.265 0.644 10 0 ACAERN NC(=O)/C=C/COC1CCOCC1 1351743575 1170525771 /nfs/dbraw/zinc/52/57/71/1170525771.db2.gz XVKPTILFENBTEC-OWOJBTEDSA-N 0 0 185.223 0.224 10 0 ACAERN CC[C@H](O)c1cn(C2CC(O)C2)nn1 1351746613 1170525858 /nfs/dbraw/zinc/52/58/58/1170525858.db2.gz DXBYTVJVZSMNAA-IEIXJENWSA-N 0 0 197.238 0.417 10 0 ACAERN C[C@@H](c1csnn1)S(C)(=O)=O 1351652263 1170526203 /nfs/dbraw/zinc/52/62/03/1170526203.db2.gz DRPQCXOVSCBOIN-BYPYZUCNSA-N 0 0 192.265 0.644 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)Nc1nncs1 1351373485 1170526247 /nfs/dbraw/zinc/52/62/47/1170526247.db2.gz FMPPITHMARRLSL-RFZPGFLSSA-N 0 0 199.235 0.512 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@@H]1C[C@H]1F 1351667098 1170526391 /nfs/dbraw/zinc/52/63/91/1170526391.db2.gz SNSYVIZAHDLKIZ-FSDSQADBSA-N 0 0 175.203 0.232 10 0 ACAERN NC(=O)/C=C\COC1CCOCC1 1351743576 1170526524 /nfs/dbraw/zinc/52/65/24/1170526524.db2.gz XVKPTILFENBTEC-UPHRSURJSA-N 0 0 185.223 0.224 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@@H]1C[C@@H]1F 1351667099 1170526728 /nfs/dbraw/zinc/52/67/28/1170526728.db2.gz SNSYVIZAHDLKIZ-QYNIQEEDSA-N 0 0 175.203 0.232 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@H]1C[C@@H]1F 1351667100 1170527006 /nfs/dbraw/zinc/52/70/06/1170527006.db2.gz SNSYVIZAHDLKIZ-VQVTYTSYSA-N 0 0 175.203 0.232 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@H]1C[C@H]1F 1351667097 1170527033 /nfs/dbraw/zinc/52/70/33/1170527033.db2.gz SNSYVIZAHDLKIZ-DSYKOEDSSA-N 0 0 175.203 0.232 10 0 ACAERN CC1(NC(=O)COCC(F)F)CC1 1351446653 1170527060 /nfs/dbraw/zinc/52/70/60/1170527060.db2.gz YRPSNILOYIWXPT-UHFFFAOYSA-N 0 0 193.193 0.937 10 0 ACAERN FC1(c2cn(C3COC3)nn2)COC1 1351748018 1170527199 /nfs/dbraw/zinc/52/71/99/1170527199.db2.gz VXUQDODUPIEHKB-UHFFFAOYSA-N 0 0 199.185 0.044 10 0 ACAERN O=C(OCc1nc[nH]n1)C12CC(C1)C2 1351498520 1170527359 /nfs/dbraw/zinc/52/73/59/1170527359.db2.gz ABBZRMIWRTUQSP-UHFFFAOYSA-N 0 0 193.206 0.648 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC[C@@H]1CCOC1 1351455638 1170527657 /nfs/dbraw/zinc/52/76/57/1170527657.db2.gz FBPIBQWOKJCMKG-DJLDLDEBSA-N 0 0 199.250 0.174 10 0 ACAERN O=C(c1cccnn1)N1CCCOC1 1351538675 1170528072 /nfs/dbraw/zinc/52/80/72/1170528072.db2.gz IVPBZGXKWNNXJW-UHFFFAOYSA-N 0 0 193.206 0.297 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC[C@H]1CCOC1 1351455646 1170528277 /nfs/dbraw/zinc/52/82/77/1170528277.db2.gz FBPIBQWOKJCMKG-IWSPIJDZSA-N 0 0 199.250 0.174 10 0 ACAERN CN(CCCCO)C(=O)[C@H]1C[C@@H]1F 1351897569 1170528980 /nfs/dbraw/zinc/52/89/80/1170528980.db2.gz DINRFJRRQCDJOW-YUMQZZPRSA-N 0 0 189.230 0.575 10 0 ACAERN CN(CCCCO)C(=O)[C@@H]1C[C@@H]1F 1351897568 1170529001 /nfs/dbraw/zinc/52/90/01/1170529001.db2.gz DINRFJRRQCDJOW-SFYZADRCSA-N 0 0 189.230 0.575 10 0 ACAERN C[C@@H]1CC=NN(c2nncn2C)C1=O 1352084861 1170529722 /nfs/dbraw/zinc/52/97/22/1170529722.db2.gz PYNVDWIVTNEEFU-ZCFIWIBFSA-N 0 0 193.210 0.174 10 0 ACAERN CN(CCCCO)C(=O)[C@H]1C[C@H]1F 1351897567 1170529761 /nfs/dbraw/zinc/52/97/61/1170529761.db2.gz DINRFJRRQCDJOW-JGVFFNPUSA-N 0 0 189.230 0.575 10 0 ACAERN C[C@H]1CC=NN(c2nncn2C)C1=O 1352084860 1170529829 /nfs/dbraw/zinc/52/98/29/1170529829.db2.gz PYNVDWIVTNEEFU-LURJTMIESA-N 0 0 193.210 0.174 10 0 ACAERN CCN(C)C(=O)[C@H]1CC[C@@H](C(N)=O)C1 1351801918 1170529834 /nfs/dbraw/zinc/52/98/34/1170529834.db2.gz JTQFLXGDAQERGG-SFYZADRCSA-N 0 0 198.266 0.366 10 0 ACAERN CN(CCCCO)C(=O)[C@@H]1C[C@H]1F 1351897566 1170530438 /nfs/dbraw/zinc/53/04/38/1170530438.db2.gz DINRFJRRQCDJOW-HTQZYQBOSA-N 0 0 189.230 0.575 10 0 ACAERN CN(C)C(=O)c1coc(CO)c1 1352189493 1170530926 /nfs/dbraw/zinc/53/09/26/1170530926.db2.gz HVJPBXBDJIHNQB-UHFFFAOYSA-N 0 0 169.180 0.474 10 0 ACAERN CC(=O)OCc1n[nH]cc1C 1353174727 1170534879 /nfs/dbraw/zinc/53/48/79/1170534879.db2.gz JUHRWRXMIBFNGC-UHFFFAOYSA-N 0 0 154.169 0.781 10 0 ACAERN CC(=O)NCCCN(C(C)=O)C1CC1 1352398575 1170531881 /nfs/dbraw/zinc/53/18/81/1170531881.db2.gz DFPJYZPIGNTLNE-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN CCNC(=O)[C@@H]1C[C@H]1c1cnn(C)c1 1352284041 1170531887 /nfs/dbraw/zinc/53/18/87/1170531887.db2.gz DCVHPEMIBJPYLS-DTWKUNHWSA-N 0 0 193.250 0.660 10 0 ACAERN CCNC(=O)C12CC(C1)C2 1352284539 1170532036 /nfs/dbraw/zinc/53/20/36/1170532036.db2.gz HKJTWMPBPJHBLX-UHFFFAOYSA-N 0 0 139.198 0.923 10 0 ACAERN C[C@@H](O)CN(C)C(=O)[C@H]1C[C@@H]1F 1352218679 1170532663 /nfs/dbraw/zinc/53/26/63/1170532663.db2.gz FQUOOAGPFVTNLF-VQVTYTSYSA-N 0 0 175.203 0.184 10 0 ACAERN C[C@@H](O)CN(C)C(=O)[C@@H]1C[C@@H]1F 1352218677 1170532846 /nfs/dbraw/zinc/53/28/46/1170532846.db2.gz FQUOOAGPFVTNLF-QYNIQEEDSA-N 0 0 175.203 0.184 10 0 ACAERN C[C@@H](O)CN(C)C(=O)[C@@H]1C[C@H]1F 1352218676 1170533101 /nfs/dbraw/zinc/53/31/01/1170533101.db2.gz FQUOOAGPFVTNLF-FSDSQADBSA-N 0 0 175.203 0.184 10 0 ACAERN O=C(CCO)N1C[C@@H]2[C@H](C1)C2(F)F 1352759418 1170533206 /nfs/dbraw/zinc/53/32/06/1170533206.db2.gz BZWXUEPDMKBHBW-OLQVQODUSA-N 0 0 191.177 0.092 10 0 ACAERN C[C@@H](O)CN(C)C(=O)[C@H]1C[C@H]1F 1352218674 1170533297 /nfs/dbraw/zinc/53/32/97/1170533297.db2.gz FQUOOAGPFVTNLF-DSYKOEDSSA-N 0 0 175.203 0.184 10 0 ACAERN O=C(CO)Oc1cccc(F)c1F 1352512264 1170533407 /nfs/dbraw/zinc/53/34/07/1170533407.db2.gz RDGSIYZVPVNJGA-UHFFFAOYSA-N 0 0 188.129 0.863 10 0 ACAERN CC1(NC(=O)COC2CC2)CC1 1352941367 1170533676 /nfs/dbraw/zinc/53/36/76/1170533676.db2.gz LEPZDJWQLBSSKH-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN CCN(OC)C(=O)/C=C/[C@H]1CCOC1 1352997412 1170533699 /nfs/dbraw/zinc/53/36/99/1170533699.db2.gz BTZSVYSKCVMHKO-MOVJSRMASA-N 0 0 199.250 0.989 10 0 ACAERN CCN(OC)C(=O)c1cnc(C)cn1 1352867040 1170533931 /nfs/dbraw/zinc/53/39/31/1170533931.db2.gz BMHMHPLCVMKEAZ-UHFFFAOYSA-N 0 0 195.222 0.809 10 0 ACAERN CCN(OC)C(=O)/C=C\[C@@H]1CCOC1 1352997420 1170534352 /nfs/dbraw/zinc/53/43/52/1170534352.db2.gz BTZSVYSKCVMHKO-XRVBUDJMSA-N 0 0 199.250 0.989 10 0 ACAERN CCN(OC)C(=O)C1=CCOCC1 1352997392 1170534392 /nfs/dbraw/zinc/53/43/92/1170534392.db2.gz BLBMOVDAJMXMRL-UHFFFAOYSA-N 0 0 185.223 0.743 10 0 ACAERN CCN(OC)C(=O)[C@@](C)(O)CC 1352997979 1170534628 /nfs/dbraw/zinc/53/46/28/1170534628.db2.gz HSXATPPPWKCMBZ-QMMMGPOBSA-N 0 0 175.228 0.557 10 0 ACAERN C[C@H]1CCN1C(=O)CO[C@@H]1CCOC1 1352996853 1170534714 /nfs/dbraw/zinc/53/47/14/1170534714.db2.gz GQLQIMUJOGQDOM-DTWKUNHWSA-N 0 0 199.250 0.413 10 0 ACAERN CCN(OC)C(=O)c1cn(C)c(=O)[nH]1 1352998339 1170534719 /nfs/dbraw/zinc/53/47/19/1170534719.db2.gz KAGNABPDPVBTDL-UHFFFAOYSA-N 0 0 199.210 0.149 10 0 ACAERN CC(=O)N1CC[C@@H](c2n[nH]cc2N)C1 1352857021 1170534727 /nfs/dbraw/zinc/53/47/27/1170534727.db2.gz KNDLQEFCRGPFFV-SSDOTTSWSA-N 0 0 194.238 0.328 10 0 ACAERN CC(=O)N1CC[C@H](c2n[nH]cc2N)C1 1352857023 1170534781 /nfs/dbraw/zinc/53/47/81/1170534781.db2.gz KNDLQEFCRGPFFV-ZETCQYMHSA-N 0 0 194.238 0.328 10 0 ACAERN CCN(OC)C(=O)CCn1ccnn1 1352867252 1170534846 /nfs/dbraw/zinc/53/48/46/1170534846.db2.gz FRRLTLIZFPHLMH-UHFFFAOYSA-N 0 0 198.226 0.078 10 0 ACAERN C[C@H]1CCN1C(=O)CO[C@H]1CCOC1 1352996854 1170534957 /nfs/dbraw/zinc/53/49/57/1170534957.db2.gz GQLQIMUJOGQDOM-IUCAKERBSA-N 0 0 199.250 0.413 10 0 ACAERN CC(=O)NC1(c2ncon2)CC1 1353132375 1170535163 /nfs/dbraw/zinc/53/51/63/1170535163.db2.gz IUSRLQLNTXVXPB-UHFFFAOYSA-N 0 0 167.168 0.195 10 0 ACAERN CCN(OC)C(=O)c1nnn(C)c1C 1352867452 1170535194 /nfs/dbraw/zinc/53/51/94/1170535194.db2.gz HVPBQMMOVOYUCY-UHFFFAOYSA-N 0 0 198.226 0.147 10 0 ACAERN CCN(OC)C(=O)/C=C/[C@@H]1CCOC1 1352997419 1170535210 /nfs/dbraw/zinc/53/52/10/1170535210.db2.gz BTZSVYSKCVMHKO-XNPJLODASA-N 0 0 199.250 0.989 10 0 ACAERN CCON(CC)Cc1cnnn1C 1352929033 1170535247 /nfs/dbraw/zinc/53/52/47/1170535247.db2.gz GZMGCBSPFUPGLD-UHFFFAOYSA-N 0 0 184.243 0.589 10 0 ACAERN CCN(OC)C(=O)[C@](C)(O)CC 1352997977 1170535406 /nfs/dbraw/zinc/53/54/06/1170535406.db2.gz HSXATPPPWKCMBZ-MRVPVSSYSA-N 0 0 175.228 0.557 10 0 ACAERN C[C@@H]1CCN1C(=O)CO[C@@H]1CCOC1 1352996855 1170535430 /nfs/dbraw/zinc/53/54/30/1170535430.db2.gz GQLQIMUJOGQDOM-RKDXNWHRSA-N 0 0 199.250 0.413 10 0 ACAERN CCN(OC)C(=O)/C=C\[C@H]1CCOC1 1352997414 1170535540 /nfs/dbraw/zinc/53/55/40/1170535540.db2.gz BTZSVYSKCVMHKO-WBSSQXGSSA-N 0 0 199.250 0.989 10 0 ACAERN C[C@@H]1CC[C@H](CO)N1Cc1cnon1 1352949655 1170535642 /nfs/dbraw/zinc/53/56/42/1170535642.db2.gz LZNAERKKUKMNMM-VXNVDRBHSA-N 0 0 197.238 0.415 10 0 ACAERN C[C@@H]1CCN1C(=O)CO[C@H]1CCOC1 1352996852 1170535750 /nfs/dbraw/zinc/53/57/50/1170535750.db2.gz GQLQIMUJOGQDOM-BDAKNGLRSA-N 0 0 199.250 0.413 10 0 ACAERN C=CC(=O)NCC(C)(C)CC(=O)OC 1353217060 1170536222 /nfs/dbraw/zinc/53/62/22/1170536222.db2.gz ZGWLACMVSYPJJU-UHFFFAOYSA-N 0 0 199.250 0.878 10 0 ACAERN C=CC(=O)N(C)CCC(C)=O 1353214864 1170536741 /nfs/dbraw/zinc/53/67/41/1170536741.db2.gz IIMRXKUQEIIJPX-UHFFFAOYSA-N 0 0 155.197 0.610 10 0 ACAERN C[C@@H](CF)[NH2+]C[C@](C)(O)C(F)F 1353247150 1170536895 /nfs/dbraw/zinc/53/68/95/1170536895.db2.gz MSCFBZBRVNAZCB-FSPLSTOPSA-N 0 0 185.189 0.950 10 0 ACAERN C=CC(=O)Nc1ccc(C(N)=O)nc1 1353215044 1170537639 /nfs/dbraw/zinc/53/76/39/1170537639.db2.gz QARPVKNFJYHJLL-UHFFFAOYSA-N 0 0 191.190 0.305 10 0 ACAERN C=CC(=O)N1CCCn2nncc2C1 1353214806 1170537752 /nfs/dbraw/zinc/53/77/52/1170537752.db2.gz HCYAXSYRMCQBNA-UHFFFAOYSA-N 0 0 192.222 0.196 10 0 ACAERN C[C@@H](CF)[NH2+]C[C@@](C)(O)C(F)F 1353247138 1170537841 /nfs/dbraw/zinc/53/78/41/1170537841.db2.gz MSCFBZBRVNAZCB-CAHLUQPWSA-N 0 0 185.189 0.950 10 0 ACAERN CC(C)(O)COC(=O)C1(F)CC1 1353535435 1170540380 /nfs/dbraw/zinc/54/03/80/1170540380.db2.gz BSLCSFHSHCYNHI-UHFFFAOYSA-N 0 0 176.187 0.803 10 0 ACAERN C/C=C/[C@H](O)C(=O)N(OC)C(C)C 1353886419 1170541462 /nfs/dbraw/zinc/54/14/62/1170541462.db2.gz KAMBBXVDFWFGAS-GJIOHYHPSA-N 0 0 187.239 0.722 10 0 ACAERN O=C(CCF)N1CC(n2cncn2)C1 1353884069 1170541712 /nfs/dbraw/zinc/54/17/12/1170541712.db2.gz TYYLYYSMWSLPPU-UHFFFAOYSA-N 0 0 198.201 0.021 10 0 ACAERN C/C=C/[C@@H](O)C(=O)N(OC)C(C)C 1353886421 1170541751 /nfs/dbraw/zinc/54/17/51/1170541751.db2.gz KAMBBXVDFWFGAS-HQZHTGGTSA-N 0 0 187.239 0.722 10 0 ACAERN CO[C@H]1CCN(C(=O)CCF)C1 1353888201 1170542510 /nfs/dbraw/zinc/54/25/10/1170542510.db2.gz UDRWKDKIHSKMQH-ZETCQYMHSA-N 0 0 175.203 0.593 10 0 ACAERN C/C=C\[C@H](O)C(=O)N(OC)C(C)C 1353886424 1170542946 /nfs/dbraw/zinc/54/29/46/1170542946.db2.gz KAMBBXVDFWFGAS-SLGIHZDVSA-N 0 0 187.239 0.722 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)[C@@H]1C[C@@H]1C(N)=O 1354017987 1170542986 /nfs/dbraw/zinc/54/29/86/1170542986.db2.gz AWPCYCCNZIAAOL-HSNKUXOKSA-N 0 0 196.250 0.023 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@@H]1C[C@@H]1C(N)=O 1354017985 1170543214 /nfs/dbraw/zinc/54/32/14/1170543214.db2.gz AWPCYCCNZIAAOL-CWKFCGSDSA-N 0 0 196.250 0.023 10 0 ACAERN CC(=O)CCN(C)C(=O)CC1COC1 1353896699 1170543280 /nfs/dbraw/zinc/54/32/80/1170543280.db2.gz NRCVTHDPDRCADU-UHFFFAOYSA-N 0 0 199.250 0.460 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)[C@@H]1C[C@@H]1C(N)=O 1354017988 1170543309 /nfs/dbraw/zinc/54/33/09/1170543309.db2.gz AWPCYCCNZIAAOL-RULNZFCNSA-N 0 0 196.250 0.023 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@@H]1C[C@@H]1C(N)=O 1354017990 1170543313 /nfs/dbraw/zinc/54/33/13/1170543313.db2.gz AWPCYCCNZIAAOL-ULAWRXDQSA-N 0 0 196.250 0.023 10 0 ACAERN CCNC(=O)c1cn(C)nc1Cl 1353716394 1170543321 /nfs/dbraw/zinc/54/33/21/1170543321.db2.gz QXHUGDSHXSBBQD-UHFFFAOYSA-N 0 0 187.630 0.823 10 0 ACAERN C/C=C\[C@@H](O)C(=O)N(OC)C(C)C 1353886422 1170543339 /nfs/dbraw/zinc/54/33/39/1170543339.db2.gz KAMBBXVDFWFGAS-RPSMYOMKSA-N 0 0 187.239 0.722 10 0 ACAERN O=C(CC1COC1)NN1CCCCC1 1353896360 1170543359 /nfs/dbraw/zinc/54/33/59/1170543359.db2.gz HMKQTCAWSVAQBW-UHFFFAOYSA-N 0 0 198.266 0.540 10 0 ACAERN CC[C@@H](CO)Nc1nccnc1C[NH3+] 1354053109 1170544095 /nfs/dbraw/zinc/54/40/95/1170544095.db2.gz HEBGSVAHQCJEFS-ZETCQYMHSA-N 0 0 196.254 0.118 10 0 ACAERN C[C@@H]1CO[C@H](C(=O)N2C[C@H]3C[C@H]3C2)C1 1354092002 1170544364 /nfs/dbraw/zinc/54/43/64/1170544364.db2.gz ATUZMQXJFOEBOB-QEYWKRMJSA-N 0 0 195.262 0.890 10 0 ACAERN C[C@@H]1CO[C@@H](C(=O)N2C[C@H]3C[C@H]3C2)C1 1354091996 1170544384 /nfs/dbraw/zinc/54/43/84/1170544384.db2.gz ATUZMQXJFOEBOB-AXTSPUMRSA-N 0 0 195.262 0.890 10 0 ACAERN O=C(CC1CCC1)N1CC=C[C@H]1CO 1354171410 1170544468 /nfs/dbraw/zinc/54/44/68/1170544468.db2.gz QFWVOTSZTSDIGX-JTQLQIEISA-N 0 0 195.262 0.936 10 0 ACAERN O=C(CC1CCC1)N1CC=C[C@@H]1CO 1354171411 1170544508 /nfs/dbraw/zinc/54/45/08/1170544508.db2.gz QFWVOTSZTSDIGX-SNVBAGLBSA-N 0 0 195.262 0.936 10 0 ACAERN O=C(CCF)N[C@@H]1CCn2cncc21 1354102684 1170544566 /nfs/dbraw/zinc/54/45/66/1170544566.db2.gz UECUKHLEGKXQCX-SSDOTTSWSA-N 0 0 197.213 0.804 10 0 ACAERN CC(=O)C1(NC(=O)CCF)CC1 1354059660 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ACAERN O=C(Nn1cccn1)c1ccoc1 1470108359 1170592715 /nfs/dbraw/zinc/59/27/15/1170592715.db2.gz RYKLDYQEMBHHDG-UHFFFAOYSA-N 0 0 177.163 0.860 10 0 ACAERN C=C/C=C\CC(=O)N1CCOCN1 1471944290 1170592719 /nfs/dbraw/zinc/59/27/19/1170592719.db2.gz YEQVHCVWCRWRIK-ARJAWSKDSA-N 0 0 182.223 0.440 10 0 ACAERN C=C/C=C\CC(=O)N1CC[C@H]1CO 1472076110 1170592838 /nfs/dbraw/zinc/59/28/38/1170592838.db2.gz YLUDVOZMPCPIBU-TYRPZCRBSA-N 0 0 181.235 0.712 10 0 ACAERN C[C@H]1CC[C@H](NC(=O)C2(O)COC2)C1 1471891042 1170592892 /nfs/dbraw/zinc/59/28/92/1170592892.db2.gz HNKQTYWUYKZISE-YUMQZZPRSA-N 0 0 199.250 0.053 10 0 ACAERN Fc1cnc(NCc2cn[nH]n2)cn1 1472713747 1170593299 /nfs/dbraw/zinc/59/32/99/1170593299.db2.gz SVSJVXGINUFISL-UHFFFAOYSA-N 0 0 194.173 0.346 10 0 ACAERN COC(=O)CN1[C@H](C)CC[C@@H]1CO 1473754215 1170597505 /nfs/dbraw/zinc/59/75/05/1170597505.db2.gz APXDUFGRLGPGRF-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN c1nc(CNc2c[nH]nn2)c[nH]1 1474292783 1170599229 /nfs/dbraw/zinc/59/92/29/1170599229.db2.gz GMCBWMDYDSPMSS-UHFFFAOYSA-N 0 0 164.172 0.140 10 0 ACAERN Cc1ncoc1CNc1cnnn1C 1474299559 1170599571 /nfs/dbraw/zinc/59/95/71/1170599571.db2.gz GCLSSYKFADPAQH-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN COC(=O)NCCN=S(C)(C)=O 1475698894 1170600384 /nfs/dbraw/zinc/60/03/84/1170600384.db2.gz PKUYSZAYPIAOGS-UHFFFAOYSA-N 0 0 194.256 0.070 10 0 ACAERN CCc1nc(CNC(=O)NOC)co1 1478653683 1170600437 /nfs/dbraw/zinc/60/04/37/1170600437.db2.gz RKSPOIQQHPXLFJ-UHFFFAOYSA-N 0 0 199.210 0.598 10 0 ACAERN CC[C@@H](NC(N)=O)C(F)(F)F 1477234501 1170601506 /nfs/dbraw/zinc/60/15/06/1170601506.db2.gz YPYIQFMJNVERRL-GSVOUGTGSA-N 0 0 170.134 0.996 10 0 ACAERN NS(=O)(=O)c1ccc(F)nc1F 1474769901 1170601746 /nfs/dbraw/zinc/60/17/46/1170601746.db2.gz KWVZAGOXRDBQTM-UHFFFAOYSA-N 0 0 194.162 0.007 10 0 ACAERN CNC(=O)Nc1cnc2nccn2c1 1476903424 1170601775 /nfs/dbraw/zinc/60/17/75/1170601775.db2.gz GUWXGYILDMSHCT-UHFFFAOYSA-N 0 0 191.194 0.481 10 0 ACAERN CO[C@@H](C)CN1Cc2cnn(C)c2C1 1474640833 1170602340 /nfs/dbraw/zinc/60/23/40/1170602340.db2.gz ODLPBKWBYPHVOF-QMMMGPOBSA-N 0 0 195.266 0.771 10 0 ACAERN CO[C@H](C)CN1Cc2cnn(C)c2C1 1474640827 1170602370 /nfs/dbraw/zinc/60/23/70/1170602370.db2.gz ODLPBKWBYPHVOF-MRVPVSSYSA-N 0 0 195.266 0.771 10 0 ACAERN CCC(=O)N(C)[C@H](C)C[NH2+]CCF 1482247197 1170603240 /nfs/dbraw/zinc/60/32/40/1170603240.db2.gz JONVXZHDKHQEDL-MRVPVSSYSA-N 0 0 190.262 0.802 10 0 ACAERN CC(=O)N[C@@H](C)C[NH2+]CCF 1483202769 1170603256 /nfs/dbraw/zinc/60/32/56/1170603256.db2.gz HIRZHEHVVVYILI-LURJTMIESA-N 0 0 162.208 0.070 10 0 ACAERN C[C@@H](F)CCNC(=O)NCCO 1478702353 1170603295 /nfs/dbraw/zinc/60/32/95/1170603295.db2.gz DWMUOABPIHXWHX-ZCFIWIBFSA-N 0 0 178.207 0.026 10 0 ACAERN CN1C(=O)[C@H]2C=C(Cl)[C@H]2C1=O 1481528972 1170603448 /nfs/dbraw/zinc/60/34/48/1170603448.db2.gz HETVGDCZWBHGRL-UCORVYFPSA-N 0 0 171.583 0.354 10 0 ACAERN C[C@H]1[C@@H](O)CCN1C(=O)N[C@@H]1C[C@H]1C 1479059544 1170603454 /nfs/dbraw/zinc/60/34/54/1170603454.db2.gz AICJRVBVWQUWEL-XAVMHZPKSA-N 0 0 198.266 0.560 10 0 ACAERN CN1C(=O)[C@H]2C(Cl)=C[C@@H]2C1=O 1481528974 1170603472 /nfs/dbraw/zinc/60/34/72/1170603472.db2.gz HETVGDCZWBHGRL-WVZVXSGGSA-N 0 0 171.583 0.354 10 0 ACAERN CCC(=O)N(C)[C@@H](C)C[NH2+]CCF 1482247198 1170603500 /nfs/dbraw/zinc/60/35/00/1170603500.db2.gz JONVXZHDKHQEDL-QMMMGPOBSA-N 0 0 190.262 0.802 10 0 ACAERN CN1C(=O)[C@@H]2C=C(Cl)[C@H]2C1=O 1481528973 1170603520 /nfs/dbraw/zinc/60/35/20/1170603520.db2.gz HETVGDCZWBHGRL-WUJLRWPWSA-N 0 0 171.583 0.354 10 0 ACAERN C[C@H](F)CCNC(=O)N[C@@H](C)CO 1478703059 1170604008 /nfs/dbraw/zinc/60/40/08/1170604008.db2.gz MIHAASUQWLWMIT-BQBZGAKWSA-N 0 0 192.234 0.415 10 0 ACAERN C[C@H](F)CCNC(=O)NCCO 1478702352 1170604324 /nfs/dbraw/zinc/60/43/24/1170604324.db2.gz DWMUOABPIHXWHX-LURJTMIESA-N 0 0 178.207 0.026 10 0 ACAERN C[C@@H](CO)NC(=O)NCC[C@@H](C)F 1478703066 1170604528 /nfs/dbraw/zinc/60/45/28/1170604528.db2.gz MIHAASUQWLWMIT-RQJHMYQMSA-N 0 0 192.234 0.415 10 0 ACAERN CN1C(=O)[C@@H]2C=C(Cl)[C@@H]2C1=O 1481528971 1170604565 /nfs/dbraw/zinc/60/45/65/1170604565.db2.gz HETVGDCZWBHGRL-NQXXGFSBSA-N 0 0 171.583 0.354 10 0 ACAERN C[C@H](C[NH2+]CCF)NC(=O)C(F)F 1483101517 1170604722 /nfs/dbraw/zinc/60/47/22/1170604722.db2.gz CYIWBZBBZQCAMA-RXMQYKEDSA-N 0 0 198.188 0.315 10 0 ACAERN C[C@H](F)CCNC(=O)N[C@H](C)CO 1478703064 1170604824 /nfs/dbraw/zinc/60/48/24/1170604824.db2.gz MIHAASUQWLWMIT-NKWVEPMBSA-N 0 0 192.234 0.415 10 0 ACAERN C[C@@H](F)CCNC(=O)N[C@H](C)CO 1478703065 1170604964 /nfs/dbraw/zinc/60/49/64/1170604964.db2.gz MIHAASUQWLWMIT-RNFRBKRXSA-N 0 0 192.234 0.415 10 0 ACAERN CC(=O)NC[C@@H](C)NC(=O)[C@H]1C[C@@H]1C 1494552840 1170605774 /nfs/dbraw/zinc/60/57/74/1170605774.db2.gz LXDSAFCYYQPAJQ-OOZYFLPDSA-N 0 0 198.266 0.283 10 0 ACAERN CC(=O)NC[C@H](C)NC(=O)[C@H]1C[C@@H]1C 1494552843 1170605968 /nfs/dbraw/zinc/60/59/68/1170605968.db2.gz LXDSAFCYYQPAJQ-ZKWXMUAHSA-N 0 0 198.266 0.283 10 0 ACAERN CCC(=O)NCCNC(=O)C1CCC1 1491058443 1170607389 /nfs/dbraw/zinc/60/73/89/1170607389.db2.gz HGTURERURMKDEI-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN CC(=O)N[C@H](C)CNC(=O)[C@@H]1C[C@H]1C 1501980379 1170608845 /nfs/dbraw/zinc/60/88/45/1170608845.db2.gz WHQMCUUHCVCBBY-ZXFLCMHBSA-N 0 0 198.266 0.283 10 0 ACAERN CC(=O)N[C@@H](C)CNC(=O)[C@@H]1C[C@H]1C 1502687389 1170609886 /nfs/dbraw/zinc/60/98/86/1170609886.db2.gz WHQMCUUHCVCBBY-BKPPORCPSA-N 0 0 198.266 0.283 10 0 ACAERN CC(=O)OC[C@@]1(C)CCN(C)C1=O 1515610024 1170611377 /nfs/dbraw/zinc/61/13/77/1170611377.db2.gz ZMIJXCXGAGCRFR-SECBINFHSA-N 0 0 185.223 0.418 10 0 ACAERN CC(C)C(=O)OC[C@H]1COC(=O)C1 1515591129 1170611496 /nfs/dbraw/zinc/61/14/96/1170611496.db2.gz ZBNDGFSQFQMHNR-SSDOTTSWSA-N 0 0 186.207 0.749 10 0 ACAERN CCCn1c(C)nnc1N(C)OC 1514792115 1170611589 /nfs/dbraw/zinc/61/15/89/1170611589.db2.gz VAGNDXAGKCCODO-UHFFFAOYSA-N 0 0 184.243 0.994 10 0 ACAERN CC(C)C(=O)OC[C@@H]1COC(=O)C1 1515591130 1170611744 /nfs/dbraw/zinc/61/17/44/1170611744.db2.gz ZBNDGFSQFQMHNR-ZETCQYMHSA-N 0 0 186.207 0.749 10 0 ACAERN COCCCC(=O)OC[C@H]1CCO1 1519999939 1170620513 /nfs/dbraw/zinc/62/05/13/1170620513.db2.gz ZTVKJPJXPQDWSO-MRVPVSSYSA-N 0 0 188.223 0.745 10 0 ACAERN CCC[C@H](C)C(=O)N1CCNNCC1 1515587729 1170612117 /nfs/dbraw/zinc/61/21/17/1170612117.db2.gz DEHDRHXIKVXFNO-VIFPVBQESA-N 0 0 199.298 0.359 10 0 ACAERN CCC[C@@H](C)C(=O)N1CCNNCC1 1515587720 1170612200 /nfs/dbraw/zinc/61/22/00/1170612200.db2.gz DEHDRHXIKVXFNO-SECBINFHSA-N 0 0 199.298 0.359 10 0 ACAERN c1nnc(N2CCCOCC2)s1 1515223894 1170612203 /nfs/dbraw/zinc/61/22/03/1170612203.db2.gz VYFVNLZVHOSYOO-UHFFFAOYSA-N 0 0 185.252 0.765 10 0 ACAERN CCC1(C(=O)N2CCNNCC2)CC1 1515575434 1170612229 /nfs/dbraw/zinc/61/22/29/1170612229.db2.gz VZVIBELIFDYMFY-UHFFFAOYSA-N 0 0 197.282 0.113 10 0 ACAERN CC(=O)OC[C@]1(C)CCN(C)C1=O 1515610031 1170612313 /nfs/dbraw/zinc/61/23/13/1170612313.db2.gz ZMIJXCXGAGCRFR-VIFPVBQESA-N 0 0 185.223 0.418 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)OCCF 1515226106 1170612317 /nfs/dbraw/zinc/61/23/17/1170612317.db2.gz GXMPUISZTITDCY-PHDIDXHHSA-N 0 0 162.160 0.534 10 0 ACAERN CC(=O)OCCCc1ccncn1 1515334258 1170612781 /nfs/dbraw/zinc/61/27/81/1170612781.db2.gz CVQSROVOOVKEAF-UHFFFAOYSA-N 0 0 180.207 0.972 10 0 ACAERN CCN=c1nc[nH]n1CC 1515299331 1170612939 /nfs/dbraw/zinc/61/29/39/1170612939.db2.gz HJXOJIGWRMPEEK-UHFFFAOYSA-N 0 0 140.190 0.152 10 0 ACAERN Nc1ncnc(N2CCC[C@H]3C[C@H]32)n1 1515753710 1170613513 /nfs/dbraw/zinc/61/35/13/1170613513.db2.gz QEPDJNHLSFGVAP-NKWVEPMBSA-N 0 0 191.238 0.443 10 0 ACAERN Cc1noc(NCC[C@@H](O)C2CC2)n1 1516052590 1170613780 /nfs/dbraw/zinc/61/37/80/1170613780.db2.gz VRFKHBJCEGXIRR-MRVPVSSYSA-N 0 0 197.238 0.951 10 0 ACAERN CC[C@@]1(O)CCN(c2nncs2)C1 1515657895 1170613814 /nfs/dbraw/zinc/61/38/14/1170613814.db2.gz BSVYLDMVVVYNHK-MRVPVSSYSA-N 0 0 199.279 0.889 10 0 ACAERN Nc1ncnc(N2CCC[C@@H]3C[C@@H]32)n1 1515753712 1170614307 /nfs/dbraw/zinc/61/43/07/1170614307.db2.gz QEPDJNHLSFGVAP-RQJHMYQMSA-N 0 0 191.238 0.443 10 0 ACAERN O=C(CO)Nc1ccc(F)nc1F 1516849659 1170614235 /nfs/dbraw/zinc/61/42/35/1170614235.db2.gz DCOPKJYWGFZORV-UHFFFAOYSA-N 0 0 188.133 0.291 10 0 ACAERN Cc1noc(NCC[C@H](O)C2CC2)n1 1516052591 1170614396 /nfs/dbraw/zinc/61/43/96/1170614396.db2.gz VRFKHBJCEGXIRR-QMMMGPOBSA-N 0 0 197.238 0.951 10 0 ACAERN CC[C@]1(O)CCN(c2nncs2)C1 1515657896 1170614936 /nfs/dbraw/zinc/61/49/36/1170614936.db2.gz BSVYLDMVVVYNHK-QMMMGPOBSA-N 0 0 199.279 0.889 10 0 ACAERN Cc1cnn(CCC(=O)N(C)C#N)c1 1517602145 1170615595 /nfs/dbraw/zinc/61/55/95/1170615595.db2.gz VJXHFPHSHMDAOK-UHFFFAOYSA-N 0 0 192.222 0.521 10 0 ACAERN CN(C#N)C(=O)/C=C/c1ccncn1 1517616112 1170615762 /nfs/dbraw/zinc/61/57/62/1170615762.db2.gz NSFPDOIFESUPEF-NSCUHMNNSA-N 0 0 188.190 0.429 10 0 ACAERN CCONC(=O)Nc1ccc[n+]([O-])c1 1517833826 1170615870 /nfs/dbraw/zinc/61/58/70/1170615870.db2.gz QOAABISSNWGUJP-UHFFFAOYSA-N 0 0 197.194 0.393 10 0 ACAERN CCCOCC(=O)OC[C@H]1CCO1 1516972680 1170615990 /nfs/dbraw/zinc/61/59/90/1170615990.db2.gz HGDDAWKEYIJONH-MRVPVSSYSA-N 0 0 188.223 0.745 10 0 ACAERN CN(C#N)C(=O)C1CC(F)(F)C1 1517616054 1170616022 /nfs/dbraw/zinc/61/60/22/1170616022.db2.gz NNKZVUDKGKISKG-UHFFFAOYSA-N 0 0 174.150 0.971 10 0 ACAERN Cc1cc(=O)c(C(=O)N(C)C#N)c[nH]1 1517618735 1170616456 /nfs/dbraw/zinc/61/64/56/1170616456.db2.gz ZUBIZIQKWYDTAL-UHFFFAOYSA-N 0 0 191.190 0.236 10 0 ACAERN CN(C#N)C(=O)C(=O)C(C)(C)C 1517599547 1170616462 /nfs/dbraw/zinc/61/64/62/1170616462.db2.gz JXHGIIAXOBJCFU-UHFFFAOYSA-N 0 0 168.196 0.541 10 0 ACAERN O=C(OC[C@H]1CCO1)C1=CCOCC1 1516954132 1170616538 /nfs/dbraw/zinc/61/65/38/1170616538.db2.gz SPWXOBQZIIWCBT-SECBINFHSA-N 0 0 198.218 0.665 10 0 ACAERN O=C(COC1CC1)OC[C@H]1CCO1 1516953249 1170616557 /nfs/dbraw/zinc/61/65/57/1170616557.db2.gz MUAAPMWCLBNYJV-MRVPVSSYSA-N 0 0 186.207 0.498 10 0 ACAERN O=C(COC1CC1)OC[C@@H]1CCO1 1516953262 1170616583 /nfs/dbraw/zinc/61/65/83/1170616583.db2.gz MUAAPMWCLBNYJV-QMMMGPOBSA-N 0 0 186.207 0.498 10 0 ACAERN CC(C)CO[C@@H](C)C(=O)N(C)C#N 1517602359 1170616604 /nfs/dbraw/zinc/61/66/04/1170616604.db2.gz XMNMPZMSDJLZQV-QMMMGPOBSA-N 0 0 184.239 0.987 10 0 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FXYFXHNCDJTRGA-UHFFFAOYSA-N 0 0 183.211 0.444 10 0 ACAERN CC(=O)NCc1coc(CN(C)C)n1 1522327755 1170628995 /nfs/dbraw/zinc/62/89/95/1170628995.db2.gz RKLYOYQXQGCSCS-UHFFFAOYSA-N 0 0 197.238 0.372 10 0 ACAERN CCN(OC)C(=O)Cc1nnc(C)o1 1522175931 1170629109 /nfs/dbraw/zinc/62/91/09/1170629109.db2.gz CAGQHOQOOCLEJR-UHFFFAOYSA-N 0 0 199.210 0.330 10 0 ACAERN CC[C@@H](OC)C(=O)N(C)C#N 1523736635 1170631995 /nfs/dbraw/zinc/63/19/95/1170631995.db2.gz YGHONDCWESZCHC-ZCFIWIBFSA-N 0 0 156.185 0.351 10 0 ACAERN COc1cc(C(=O)N(C)C#N)ccn1 1523355843 1170630151 /nfs/dbraw/zinc/63/01/51/1170630151.db2.gz BAQGSKPOYUVPJG-UHFFFAOYSA-N 0 0 191.190 0.643 10 0 ACAERN O=C(CO)N1CC[C@H]1[C@@H]1CCCOC1 1522779760 1170629249 /nfs/dbraw/zinc/62/92/49/1170629249.db2.gz UQTAFEYVVQAUAY-BDAKNGLRSA-N 0 0 199.250 0.006 10 0 ACAERN CCN(OC)C(=O)COCC(F)F 1522176889 1170629309 /nfs/dbraw/zinc/62/93/09/1170629309.db2.gz IONUWDODJQYSAI-UHFFFAOYSA-N 0 0 197.181 0.678 10 0 ACAERN CC/C=C/CNC(=O)[C@H](C)NC(C)=O 1527116457 1170636359 /nfs/dbraw/zinc/63/63/59/1170636359.db2.gz GPETWWOSZBRLRO-GJIOHYHPSA-N 0 0 198.266 0.593 10 0 ACAERN CCC(=O)NCCCNC(=O)C1CC1 1522809960 1170629378 /nfs/dbraw/zinc/62/93/78/1170629378.db2.gz HCMKWUZYNOKRGR-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN CN(C#N)C(=O)C(F)F 1523361937 1170629416 /nfs/dbraw/zinc/62/94/16/1170629416.db2.gz VVCRMHLXEIKEHF-UHFFFAOYSA-N 0 0 134.085 0.191 10 0 ACAERN CO[C@@H](C)CC(=O)N(C)C#N 1523362635 1170629454 /nfs/dbraw/zinc/62/94/54/1170629454.db2.gz ZMEOXQOMSDVOOB-LURJTMIESA-N 0 0 156.185 0.351 10 0 ACAERN CCN(OC)C(=O)[C@H]1CCC(=O)O1 1522176436 1170629549 /nfs/dbraw/zinc/62/95/49/1170629549.db2.gz FOQXMFSZYRNXEB-ZCFIWIBFSA-N 0 0 187.195 0.102 10 0 ACAERN CC[C@@H](OC)C(=O)NC(CF)CF 1523223297 1170629794 /nfs/dbraw/zinc/62/97/94/1170629794.db2.gz FZPWJWGWKGYXQY-SSDOTTSWSA-N 0 0 195.209 0.835 10 0 ACAERN CN(C#N)C(=O)/C=C\c1cnn(C)c1 1523360401 1170629878 /nfs/dbraw/zinc/62/98/78/1170629878.db2.gz QKWSVDBQAGIZPI-ARJAWSKDSA-N 0 0 190.206 0.373 10 0 ACAERN C[C@]1(C(=O)N[C@H]2CNOC2)C=CCC1 1523124097 1170629885 /nfs/dbraw/zinc/62/98/85/1170629885.db2.gz OUOBIJKVLNVNNX-WPRPVWTQSA-N 0 0 196.250 0.362 10 0 ACAERN CCN(OC)C(=O)Cn1cncc1C 1522177503 1170629962 /nfs/dbraw/zinc/62/99/62/1170629962.db2.gz LVVUWMCKHFAOBO-UHFFFAOYSA-N 0 0 197.238 0.601 10 0 ACAERN O=C(N[C@H]1CCn2ccnc21)C1CC1 1522664905 1170630413 /nfs/dbraw/zinc/63/04/13/1170630413.db2.gz KFZNSLYMGFOUMX-QMMMGPOBSA-N 0 0 191.234 0.854 10 0 ACAERN O=C(CO)N1CC[C@@H]1[C@H]1CCCOC1 1522779761 1170630102 /nfs/dbraw/zinc/63/01/02/1170630102.db2.gz UQTAFEYVVQAUAY-DTWKUNHWSA-N 0 0 199.250 0.006 10 0 ACAERN O=C(CO)N1CC[C@H]1[C@H]1CCCOC1 1522779762 1170630221 /nfs/dbraw/zinc/63/02/21/1170630221.db2.gz UQTAFEYVVQAUAY-IUCAKERBSA-N 0 0 199.250 0.006 10 0 ACAERN CO[C@@H](C)CCC(=O)N(C)C#N 1523362668 1170630267 /nfs/dbraw/zinc/63/02/67/1170630267.db2.gz ZNXGMXQOHXJGGM-ZETCQYMHSA-N 0 0 170.212 0.741 10 0 ACAERN CCC1(C(=O)N[C@H]2CNOC2)CCC1 1523102749 1170630272 /nfs/dbraw/zinc/63/02/72/1170630272.db2.gz GRIQSGQIQUSVCS-QMMMGPOBSA-N 0 0 198.266 0.586 10 0 ACAERN CN(C#N)C(=O)Cc1ccon1 1523361072 1170630339 /nfs/dbraw/zinc/63/03/39/1170630339.db2.gz RMAHWOZIWOQNNC-UHFFFAOYSA-N 0 0 165.152 0.157 10 0 ACAERN O=C(CO)N1CC[C@@H]1[C@@H]1CCCOC1 1522779763 1170630390 /nfs/dbraw/zinc/63/03/90/1170630390.db2.gz UQTAFEYVVQAUAY-RKDXNWHRSA-N 0 0 199.250 0.006 10 0 ACAERN CN(C#N)C(=O)/C=C/c1cnn(C)c1 1523360467 1170630398 /nfs/dbraw/zinc/63/03/98/1170630398.db2.gz QKWSVDBQAGIZPI-ONEGZZNKSA-N 0 0 190.206 0.373 10 0 ACAERN CO[C@H](C)CC(=O)N(C)C#N 1523362648 1170630483 /nfs/dbraw/zinc/63/04/83/1170630483.db2.gz ZMEOXQOMSDVOOB-ZCFIWIBFSA-N 0 0 156.185 0.351 10 0 ACAERN CC(=O)N(C)CCCNC(=O)C1CC1 1523332756 1170630485 /nfs/dbraw/zinc/63/04/85/1170630485.db2.gz HLZBXNWENSQFJL-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN C[C@@]1(C(=O)N[C@H]2CNOC2)C=CCC1 1523124096 1170630522 /nfs/dbraw/zinc/63/05/22/1170630522.db2.gz OUOBIJKVLNVNNX-WCBMZHEXSA-N 0 0 196.250 0.362 10 0 ACAERN CC[C@H](OC)C(=O)NC(CF)CF 1523223301 1170630549 /nfs/dbraw/zinc/63/05/49/1170630549.db2.gz FZPWJWGWKGYXQY-ZETCQYMHSA-N 0 0 195.209 0.835 10 0 ACAERN CCCCCC(=O)N1CCNNCC1 1524134511 1170630932 /nfs/dbraw/zinc/63/09/32/1170630932.db2.gz ATCIOWCIKVSNEG-UHFFFAOYSA-N 0 0 199.298 0.503 10 0 ACAERN CN(C#N)C(=O)c1cn(C)nc1Cl 1523744335 1170630973 /nfs/dbraw/zinc/63/09/73/1170630973.db2.gz FCNNOKRIZCANFE-UHFFFAOYSA-N 0 0 198.613 0.627 10 0 ACAERN CN(C#N)C(=O)/C=C\C1CCOCC1 1523736669 1170631185 /nfs/dbraw/zinc/63/11/85/1170631185.db2.gz ZHVWCEQSXXFCJC-IHWYPQMZSA-N 0 0 194.234 0.909 10 0 ACAERN Cc1nccc(C(=O)N(C)C#N)n1 1523735148 1170631266 /nfs/dbraw/zinc/63/12/66/1170631266.db2.gz DJFOWAOUTWMRNF-UHFFFAOYSA-N 0 0 176.179 0.338 10 0 ACAERN CN(C#N)C(=O)CC1CC1 1523736174 1170631365 /nfs/dbraw/zinc/63/13/65/1170631365.db2.gz OEEVRJCXXODPRX-UHFFFAOYSA-N 0 0 138.170 0.726 10 0 ACAERN O=C(CO)Oc1c(F)cccc1F 1523437122 1170631552 /nfs/dbraw/zinc/63/15/52/1170631552.db2.gz IKAKDOBEWGFZNF-UHFFFAOYSA-N 0 0 188.129 0.863 10 0 ACAERN CN(C#N)C(=O)/C=C/C1CCOCC1 1523736670 1170631833 /nfs/dbraw/zinc/63/18/33/1170631833.db2.gz ZHVWCEQSXXFCJC-NSCUHMNNSA-N 0 0 194.234 0.909 10 0 ACAERN CN(C#N)C(=O)C(C)(C)C 1523735068 1170631907 /nfs/dbraw/zinc/63/19/07/1170631907.db2.gz CPWDHGGFSFDGDN-UHFFFAOYSA-N 0 0 140.186 0.972 10 0 ACAERN CC[C@H](OC)C(=O)N(C)C#N 1523736634 1170631999 /nfs/dbraw/zinc/63/19/99/1170631999.db2.gz YGHONDCWESZCHC-LURJTMIESA-N 0 0 156.185 0.351 10 0 ACAERN Cc1ncoc1C(=O)N(C)C#N 1523735790 1170632053 /nfs/dbraw/zinc/63/20/53/1170632053.db2.gz IDPVJMOFEPZNDQ-UHFFFAOYSA-N 0 0 165.152 0.536 10 0 ACAERN COC(=O)CCCC(=O)N(C)C#N 1523736560 1170632064 /nfs/dbraw/zinc/63/20/64/1170632064.db2.gz VAXQAAGMSFILPI-UHFFFAOYSA-N 0 0 184.195 0.269 10 0 ACAERN CN(C#N)C(=O)CCc1ccnn1C 1523744400 1170632079 /nfs/dbraw/zinc/63/20/79/1170632079.db2.gz GULGXQPIWRAILM-UHFFFAOYSA-N 0 0 192.222 0.292 10 0 ACAERN CN(C#N)C(=O)c1ccc(F)nc1 1523736176 1170632164 /nfs/dbraw/zinc/63/21/64/1170632164.db2.gz OGCIGOIDFZUOFW-UHFFFAOYSA-N 0 0 179.154 0.774 10 0 ACAERN CN(C#N)C(=O)C(C)(C)F 1523744489 1170632299 /nfs/dbraw/zinc/63/22/99/1170632299.db2.gz INDAPAIGOVCSHP-UHFFFAOYSA-N 0 0 144.149 0.674 10 0 ACAERN Cc1cc(C(=O)N(C)C#N)ncn1 1523736540 1170632410 /nfs/dbraw/zinc/63/24/10/1170632410.db2.gz UJPWTEXTDZNNRF-UHFFFAOYSA-N 0 0 176.179 0.338 10 0 ACAERN Cc1cc(C(=O)N(C)C#N)c(C)nn1 1523736185 1170632427 /nfs/dbraw/zinc/63/24/27/1170632427.db2.gz OSBITEJULOWSAU-UHFFFAOYSA-N 0 0 190.206 0.647 10 0 ACAERN Cc1ncc(C(=O)N(C)C#N)c(C)n1 1523736139 1170632589 /nfs/dbraw/zinc/63/25/89/1170632589.db2.gz NUDAVJJHEBWRFU-UHFFFAOYSA-N 0 0 190.206 0.647 10 0 ACAERN CCC(CC)C(=O)N1CCNNCC1 1524134760 1170632751 /nfs/dbraw/zinc/63/27/51/1170632751.db2.gz GFIFPZXLNHTFLK-UHFFFAOYSA-N 0 0 199.298 0.359 10 0 ACAERN CN(C#N)C(=O)c1cnn(C)c1Cl 1523743894 1170632758 /nfs/dbraw/zinc/63/27/58/1170632758.db2.gz AUSJYNNRDKQCRQ-UHFFFAOYSA-N 0 0 198.613 0.627 10 0 ACAERN CC[C@@H]1OCC[C@H]1NC(=O)COC 1525127153 1170632946 /nfs/dbraw/zinc/63/29/46/1170632946.db2.gz IEJDDDYSVONUIG-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)C[C@H](C)OC(=O)CCF 1524786956 1170633274 /nfs/dbraw/zinc/63/32/74/1170633274.db2.gz DDRWTERNPNSBEI-LURJTMIESA-N 0 0 192.186 0.841 10 0 ACAERN CCNC(=O)/C=C/[C@@H]1CCOC1 1525870807 1170633585 /nfs/dbraw/zinc/63/35/85/1170633585.db2.gz REBRGFGARQFZHK-MPJRPATESA-N 0 0 169.224 0.715 10 0 ACAERN CCOC(=O)COC(=O)[C@@H](F)CC 1524611646 1170633837 /nfs/dbraw/zinc/63/38/37/1170633837.db2.gz HOJCVBGWOWMKGY-LURJTMIESA-N 0 0 192.186 0.841 10 0 ACAERN CCNC(=O)/C=C/[C@H]1CCOC1 1525870828 1170633993 /nfs/dbraw/zinc/63/39/93/1170633993.db2.gz REBRGFGARQFZHK-RTMURIBGSA-N 0 0 169.224 0.715 10 0 ACAERN CCOC(=O)COC(=O)[C@H](F)CC 1524611648 1170634760 /nfs/dbraw/zinc/63/47/60/1170634760.db2.gz HOJCVBGWOWMKGY-ZCFIWIBFSA-N 0 0 192.186 0.841 10 0 ACAERN CCn1ncc(COC(C)=O)n1 1525841369 1170634808 /nfs/dbraw/zinc/63/48/08/1170634808.db2.gz NPIQZFGVPQHGHE-UHFFFAOYSA-N 0 0 169.184 0.361 10 0 ACAERN CCNC(=O)/C=C\[C@@H]1CCOC1 1525870829 1170634818 /nfs/dbraw/zinc/63/48/18/1170634818.db2.gz REBRGFGARQFZHK-TUUFMJSCSA-N 0 0 169.224 0.715 10 0 ACAERN CCNC(=O)/C=C\[C@H]1CCOC1 1525870831 1170634826 /nfs/dbraw/zinc/63/48/26/1170634826.db2.gz REBRGFGARQFZHK-VEMNSZJBSA-N 0 0 169.224 0.715 10 0 ACAERN CC(=O)CCC(=O)OC[C@@H]1CCO1 1526549844 1170635313 /nfs/dbraw/zinc/63/53/13/1170635313.db2.gz ZQLHZFMUFONIJQ-QMMMGPOBSA-N 0 0 186.207 0.688 10 0 ACAERN CC(=O)CCC(=O)OC[C@H]1CCO1 1526549843 1170635521 /nfs/dbraw/zinc/63/55/21/1170635521.db2.gz ZQLHZFMUFONIJQ-MRVPVSSYSA-N 0 0 186.207 0.688 10 0 ACAERN CCn1cc(COC(=O)C(C)C)nn1 1526601894 1170635747 /nfs/dbraw/zinc/63/57/47/1170635747.db2.gz WZTSTVQDRBZPLL-UHFFFAOYSA-N 0 0 197.238 0.997 10 0 ACAERN CNC(=O)[C@H]1Cc2cccnc2C1 1527420033 1170635878 /nfs/dbraw/zinc/63/58/78/1170635878.db2.gz HXEHWUYYNOISEV-QMMMGPOBSA-N 0 0 176.219 0.542 10 0 ACAERN CC=C[C@@H](O)C(=O)Nc1cc(C)[nH]n1 1527466062 1170635890 /nfs/dbraw/zinc/63/58/90/1170635890.db2.gz BOPIXILXAJVPBY-KFOINNEUSA-N 0 0 195.222 0.594 10 0 ACAERN CC=C[C@H](O)C(=O)Nc1cc(C)[nH]n1 1527466065 1170635931 /nfs/dbraw/zinc/63/59/31/1170635931.db2.gz BOPIXILXAJVPBY-SDLBARTOSA-N 0 0 195.222 0.594 10 0 ACAERN CC/C=C/CNC(=O)[C@@H](C)NC(C)=O 1527116458 1170636038 /nfs/dbraw/zinc/63/60/38/1170636038.db2.gz GPETWWOSZBRLRO-HQZHTGGTSA-N 0 0 198.266 0.593 10 0 ACAERN CC(=O)N(C)CCNC(=O)C=C(C)C 1527894816 1170636208 /nfs/dbraw/zinc/63/62/08/1170636208.db2.gz DDNSBRJJTJATOI-UHFFFAOYSA-N 0 0 198.266 0.547 10 0 ACAERN CC/C=C\CNC(=O)[C@H](C)NC(C)=O 1527116460 1170636397 /nfs/dbraw/zinc/63/63/97/1170636397.db2.gz GPETWWOSZBRLRO-SLGIHZDVSA-N 0 0 198.266 0.593 10 0 ACAERN CO[C@@H](C)CC(=O)OC[C@H]1CCO1 1526555890 1170636402 /nfs/dbraw/zinc/63/64/02/1170636402.db2.gz WRZRQDJSBJXPDB-JGVFFNPUSA-N 0 0 188.223 0.744 10 0 ACAERN CO[C@@H](C)CC(=O)OC[C@@H]1CCO1 1526555892 1170636410 /nfs/dbraw/zinc/63/64/10/1170636410.db2.gz WRZRQDJSBJXPDB-YUMQZZPRSA-N 0 0 188.223 0.744 10 0 ACAERN CCN(C)C(=O)Nc1ccc[n+]([O-])c1 1526914938 1170636424 /nfs/dbraw/zinc/63/64/24/1170636424.db2.gz MAPODBSTCSMUAR-UHFFFAOYSA-N 0 0 195.222 0.804 10 0 ACAERN CO[C@H](C)CC(=O)OC[C@@H]1CCO1 1526555891 1170636654 /nfs/dbraw/zinc/63/66/54/1170636654.db2.gz WRZRQDJSBJXPDB-SFYZADRCSA-N 0 0 188.223 0.744 10 0 ACAERN CCCOCC(=O)NC(CF)CF 1526902359 1170636697 /nfs/dbraw/zinc/63/66/97/1170636697.db2.gz PTRGWRSAODZHGU-UHFFFAOYSA-N 0 0 195.209 0.837 10 0 ACAERN CNC(=O)[C@@H]1Cc2cccnc2C1 1527420032 1170636772 /nfs/dbraw/zinc/63/67/72/1170636772.db2.gz HXEHWUYYNOISEV-MRVPVSSYSA-N 0 0 176.219 0.542 10 0 ACAERN Cc1ccc(C(=O)N[C@@H](C)CF)nn1 1527430104 1170636795 /nfs/dbraw/zinc/63/67/95/1170636795.db2.gz VEJZUIUKTLQXTB-ZETCQYMHSA-N 0 0 197.213 0.873 10 0 ACAERN CO[C@H](C)CC(=O)OC[C@H]1CCO1 1526555889 1170636848 /nfs/dbraw/zinc/63/68/48/1170636848.db2.gz WRZRQDJSBJXPDB-HTQZYQBOSA-N 0 0 188.223 0.744 10 0 ACAERN CC=C[C@H](O)C(=O)Nc1cc(C)[nH]n1 1527466059 1170636872 /nfs/dbraw/zinc/63/68/72/1170636872.db2.gz BOPIXILXAJVPBY-AVALRIAPSA-N 0 0 195.222 0.594 10 0 ACAERN CC/C=C\CNC(=O)[C@@H](C)NC(C)=O 1527116459 1170636982 /nfs/dbraw/zinc/63/69/82/1170636982.db2.gz GPETWWOSZBRLRO-RPSMYOMKSA-N 0 0 198.266 0.593 10 0 ACAERN CC=C[C@@H](O)C(=O)Nc1cc(C)[nH]n1 1527466064 1170637104 /nfs/dbraw/zinc/63/71/04/1170637104.db2.gz BOPIXILXAJVPBY-KGGZQZJCSA-N 0 0 195.222 0.594 10 0 ACAERN O=C(CO)Nc1cccc(F)n1 1528329679 1170638138 /nfs/dbraw/zinc/63/81/38/1170638138.db2.gz KMNZKNUNDUNKIP-UHFFFAOYSA-N 0 0 170.143 0.152 10 0 ACAERN C[C@@H](NC(=O)NCCO)C1(C)CC1 1527992119 1170638347 /nfs/dbraw/zinc/63/83/47/1170638347.db2.gz HDTYCJXSQPJHGS-SSDOTTSWSA-N 0 0 186.255 0.467 10 0 ACAERN C[C@H](NC(=O)NCCO)C1(C)CC1 1527992120 1170638369 /nfs/dbraw/zinc/63/83/69/1170638369.db2.gz HDTYCJXSQPJHGS-ZETCQYMHSA-N 0 0 186.255 0.467 10 0 ACAERN Cc1ccc(C(=O)N(C)C#N)nn1 1529562038 1170639758 /nfs/dbraw/zinc/63/97/58/1170639758.db2.gz AXGHYLFHUNCVLQ-UHFFFAOYSA-N 0 0 176.179 0.338 10 0 ACAERN C/C=C\C(=O)NC1(c2ncon2)CC1 1529136686 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/nfs/dbraw/zinc/66/49/33/1170664933.db2.gz PPOMTXZGFZWLNK-MRVPVSSYSA-N 0 0 173.256 0.742 10 0 ACAERN CCOC1CN(C[C@H](C)OC)C1 1560874830 1170664971 /nfs/dbraw/zinc/66/49/71/1170664971.db2.gz PPOMTXZGFZWLNK-QMMMGPOBSA-N 0 0 173.256 0.742 10 0 ACAERN COC1CN(C[C@H](C)OC)C1 1560874763 1170665657 /nfs/dbraw/zinc/66/56/57/1170665657.db2.gz NHQVXSFMCZTKBH-ZETCQYMHSA-N 0 0 159.229 0.352 10 0 ACAERN CCNS(=O)(=O)Cc1ccno1 1561071674 1170666250 /nfs/dbraw/zinc/66/62/50/1170666250.db2.gz YBZCPVUVTUMSBA-UHFFFAOYSA-N 0 0 190.224 0.114 10 0 ACAERN CNC(=O)CNC(=O)OC1CCC1 1561109867 1170666611 /nfs/dbraw/zinc/66/66/11/1170666611.db2.gz VOGCIFLEFASALB-UHFFFAOYSA-N 0 0 186.211 0.011 10 0 ACAERN NC(=O)Nc1cnc2nccn2c1 1563097676 1170667115 /nfs/dbraw/zinc/66/71/15/1170667115.db2.gz LUFVKDOHBIWFBZ-UHFFFAOYSA-N 0 0 177.167 0.220 10 0 ACAERN CONC(=O)N[C@@H](C)c1ccn(C)n1 1564905439 1170667266 /nfs/dbraw/zinc/66/72/66/1170667266.db2.gz QYMVMIKOBHFLFV-LURJTMIESA-N 0 0 198.226 0.342 10 0 ACAERN C[C@H](F)CCNC(=O)NCCCO 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/nfs/dbraw/zinc/67/03/39/1170670339.db2.gz NOGPPGAJHGMWSQ-AHQHDXANSA-N 0 0 199.250 0.076 10 0 ACAERN C/C=C\C(=O)N[C@H](CO)[C@@H]1CCOC1 1567036675 1170670376 /nfs/dbraw/zinc/67/03/76/1170670376.db2.gz NOGPPGAJHGMWSQ-BNEREYBLSA-N 0 0 199.250 0.076 10 0 ACAERN C=C/C=C\CC(=O)N[C@H](C)C(=O)NC 1566426008 1170670440 /nfs/dbraw/zinc/67/04/40/1170670440.db2.gz FBJIGPZQNGLZGU-RPSMYOMKSA-N 0 0 196.250 0.369 10 0 ACAERN C/C=C/C(=O)N[C@H](CO)[C@@H]1CCOC1 1567036876 1170671289 /nfs/dbraw/zinc/67/12/89/1170671289.db2.gz NOGPPGAJHGMWSQ-KHVQUVQLSA-N 0 0 199.250 0.076 10 0 ACAERN O=C1CCC[C@@H]1CNC(=O)[C@H]1C[C@H]1F 1567753269 1170671861 /nfs/dbraw/zinc/67/18/61/1170671861.db2.gz KYHVSSHPJCTLKN-GJMOJQLCSA-N 0 0 199.225 0.830 10 0 ACAERN O=C(NC[C@H]1CCCC1=O)[C@@H]1C[C@H]1F 1567753267 1170671887 /nfs/dbraw/zinc/67/18/87/1170671887.db2.gz KYHVSSHPJCTLKN-BWZBUEFSSA-N 0 0 199.225 0.830 10 0 ACAERN O=C(NCCCCO)[C@H]1CC1(F)F 1568360884 1170671982 /nfs/dbraw/zinc/67/19/82/1170671982.db2.gz 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1567759200 1170672991 /nfs/dbraw/zinc/67/29/91/1170672991.db2.gz LBKXNUXIUQVCAO-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN C/C=C(\C)C(=O)NC1CN(CC)C1 1567788166 1170673012 /nfs/dbraw/zinc/67/30/12/1170673012.db2.gz FZBIETVIKUHTPD-XBXARRHUSA-N 0 0 182.267 0.773 10 0 ACAERN O=C(NC[C@H]1CCCC1=O)[C@@H]1C[C@@H]1F 1567753270 1170673087 /nfs/dbraw/zinc/67/30/87/1170673087.db2.gz KYHVSSHPJCTLKN-PRJMDXOYSA-N 0 0 199.225 0.830 10 0 ACAERN CC(C(=O)NOCCO)=C1CCC1 1567836965 1170673544 /nfs/dbraw/zinc/67/35/44/1170673544.db2.gz CTQOUIMJLBJVAZ-UHFFFAOYSA-N 0 0 185.223 0.527 10 0 ACAERN CO[C@@H](C)C(=O)NC[C@H]1CCCC1=O 1567750884 1170673553 /nfs/dbraw/zinc/67/35/53/1170673553.db2.gz GCQHVPQJHIMLTD-JGVFFNPUSA-N 0 0 199.250 0.507 10 0 ACAERN C/C=C(/C)C(=O)NC1CN(CC)C1 1567788167 1170673616 /nfs/dbraw/zinc/67/36/16/1170673616.db2.gz FZBIETVIKUHTPD-YWEYNIOJSA-N 0 0 182.267 0.773 10 0 ACAERN O=C1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H]1F 1567753268 1170673699 /nfs/dbraw/zinc/67/36/99/1170673699.db2.gz 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1569139375 1170674682 /nfs/dbraw/zinc/67/46/82/1170674682.db2.gz BWMDORIHKDBGIV-UYXSQOIJSA-N 0 0 199.250 0.003 10 0 ACAERN CCC(=O)NCC1CC(NC(C)=O)C1 1571727830 1170677122 /nfs/dbraw/zinc/67/71/22/1170677122.db2.gz FIPBLXCIPHORPG-UHFFFAOYSA-N 0 0 198.266 0.427 10 0 ACAERN CC(=O)N1Cc2cncnc2[C@H](C)C1 1588244493 1170767837 /nfs/dbraw/zinc/76/78/37/1170767837.db2.gz RECXAFUNGANQBQ-SSDOTTSWSA-N 0 0 191.234 0.942 10 0 ACAERN Cc1cc(C(=O)N(C)C#N)no1 1585494036 1170763936 /nfs/dbraw/zinc/76/39/36/1170763936.db2.gz NCQXIDFVGLAJSW-UHFFFAOYSA-N 0 0 165.152 0.536 10 0 ACAERN C/C=C(/C)C(=O)NC[C@H]1CNC(=O)C1 1583858493 1170764878 /nfs/dbraw/zinc/76/48/78/1170764878.db2.gz VHPJVCBMNZOVNE-LSFDQVSLSA-N 0 0 196.250 0.205 10 0 ACAERN COCC[C@@H](C)CNC(=O)COC 1583904026 1170765186 /nfs/dbraw/zinc/76/51/86/1170765186.db2.gz DXBINFASBQJVBR-MRVPVSSYSA-N 0 0 189.255 0.422 10 0 ACAERN C/C=C(/C)C(=O)NC[C@@H]1CNC(=O)C1 1583858494 1170765563 /nfs/dbraw/zinc/76/55/63/1170765563.db2.gz VHPJVCBMNZOVNE-PFPYCLJUSA-N 0 0 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198.226 0.296 10 0 ACAERN CCO/C=C/C(=O)N1CC(OC)C1 1617440376 1170811296 /nfs/dbraw/zinc/81/12/96/1170811296.db2.gz MSVAMAOICOGQLE-SNAWJCMRSA-N 0 0 185.223 0.394 10 0 ACAERN Cc1cc(CCC(N)=O)[nH]n1 1618234292 1170811374 /nfs/dbraw/zinc/81/13/74/1170811374.db2.gz HTYKPXRLQMVEJL-UHFFFAOYSA-N 0 0 153.185 0.136 10 0 ACAERN NC(=O)c1ncc2c(F)cccn12 1618234782 1170811422 /nfs/dbraw/zinc/81/14/22/1170811422.db2.gz NWWFOUHQVLPKFZ-UHFFFAOYSA-N 0 0 179.154 0.572 10 0 ACAERN NC(=O)c1ccc2c(c1)COC(=O)N2 1618234937 1170811775 /nfs/dbraw/zinc/81/17/75/1170811775.db2.gz SHKIERBORCTNAI-UHFFFAOYSA-N 0 0 192.174 0.848 10 0 ACAERN C1CC(CN(C2CC2)C2COC2)=NO1 1618122360 1170811839 /nfs/dbraw/zinc/81/18/39/1170811839.db2.gz JXFAZUBAOUCQKP-UHFFFAOYSA-N 0 0 196.250 0.626 10 0 ACAERN O=C(/C=C\c1ccncn1)NC1CC1 1618371741 1170812361 /nfs/dbraw/zinc/81/23/61/1170812361.db2.gz BGXMGTUGFCTTEB-ARJAWSKDSA-N 0 0 189.218 0.768 10 0 ACAERN Cc1ccc(F)c(N)c1C(N)=O 1618234957 1170812453 /nfs/dbraw/zinc/81/24/53/1170812453.db2.gz 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/nfs/dbraw/zinc/81/57/18/1170815718.db2.gz IHCJIGRGQFSZDH-HTQZYQBOSA-N 0 0 186.255 0.129 10 0 ACAERN C[C@H]1CC(=O)NN1CCCCF 1618395001 1170815901 /nfs/dbraw/zinc/81/59/01/1170815901.db2.gz WHBPHIURDYFXEW-ZETCQYMHSA-N 0 0 174.219 0.862 10 0 ACAERN CSCCCN1NC(=O)C[C@H]1C 1618394803 1170816279 /nfs/dbraw/zinc/81/62/79/1170816279.db2.gz PQCIQHCRLJSCBT-SSDOTTSWSA-N 0 0 188.296 0.865 10 0 ACAERN C[C@@H]1CC(=O)NN1CCF 1618394704 1170816734 /nfs/dbraw/zinc/81/67/34/1170816734.db2.gz NKZBZRCZXJGJJY-RXMQYKEDSA-N 0 0 146.165 0.081 10 0 ACAERN O=C(c1n[nH]cc1F)N1CCCC1 1618500383 1170816747 /nfs/dbraw/zinc/81/67/47/1170816747.db2.gz ZRVIDHLUTKQGAH-UHFFFAOYSA-N 0 0 183.186 0.785 10 0 ACAERN CCN1CC[C@@H]1C(=O)NCCF 1618391033 1170816939 /nfs/dbraw/zinc/81/69/39/1170816939.db2.gz BMVZOETZNIMINO-SSDOTTSWSA-N 0 0 174.219 0.166 10 0 ACAERN CCN1CC[C@H]1C(=O)NC1CC1 1618372882 1170817435 /nfs/dbraw/zinc/81/74/35/1170817435.db2.gz PLPILHLEDGOSQQ-QMMMGPOBSA-N 0 0 168.240 0.359 10 0 ACAERN O=Cc1cncc(C(=O)NCCF)c1 1618392478 1170817622 /nfs/dbraw/zinc/81/76/22/1170817622.db2.gz VIBCLLBAVYYRDO-UHFFFAOYSA-N 0 0 196.181 0.593 10 0 ACAERN C[C@@H]1CC(=O)NN1CCCCF 1618395000 1170817661 /nfs/dbraw/zinc/81/76/61/1170817661.db2.gz WHBPHIURDYFXEW-SSDOTTSWSA-N 0 0 174.219 0.862 10 0 ACAERN CSCCCN1NC(=O)C[C@@H]1C 1618394804 1170817711 /nfs/dbraw/zinc/81/77/11/1170817711.db2.gz PQCIQHCRLJSCBT-ZETCQYMHSA-N 0 0 188.296 0.865 10 0 ACAERN CC(C)[C@@H](O)CN1NC(=O)C[C@@H]1C 1618394490 1170817591 /nfs/dbraw/zinc/81/75/91/1170817591.db2.gz IHCJIGRGQFSZDH-YUMQZZPRSA-N 0 0 186.255 0.129 10 0 ACAERN C[C@@H]1CC(=O)NN1Cc1cscn1 1618395075 1170817864 /nfs/dbraw/zinc/81/78/64/1170817864.db2.gz XZUNUFJGQLNNTO-ZCFIWIBFSA-N 0 0 197.263 0.769 10 0 ACAERN CCN1CC[C@@H]1C(=O)NC1CC1 1618372881 1170817987 /nfs/dbraw/zinc/81/79/87/1170817987.db2.gz PLPILHLEDGOSQQ-MRVPVSSYSA-N 0 0 168.240 0.359 10 0 ACAERN CCC(=O)C1(C(=O)NCCF)CC1 1618392841 1170818181 /nfs/dbraw/zinc/81/81/81/1170818181.db2.gz ZRWLJLFCRJMCIE-UHFFFAOYSA-N 0 0 187.214 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1621295288 1170826838 /nfs/dbraw/zinc/82/68/38/1170826838.db2.gz CVCFOLFJMRRMKX-UHFFFAOYSA-N 0 0 171.219 0.962 10 0 ACAERN CNS(=O)(=O)Cc1nocc1C 1621617938 1170827287 /nfs/dbraw/zinc/82/72/87/1170827287.db2.gz DBELPEYCDQLUTD-UHFFFAOYSA-N 0 0 190.224 0.032 10 0 ACAERN CCc1c(C(=O)NC)cnn1CC 1623960824 1170829238 /nfs/dbraw/zinc/82/92/38/1170829238.db2.gz VDRFRUVYTDPRBT-UHFFFAOYSA-N 0 0 181.239 0.825 10 0 ACAERN NC(=O)c1cccc2[nH]c(CO)nc12 1624034152 1170829264 /nfs/dbraw/zinc/82/92/64/1170829264.db2.gz IBNZWICPZICBJK-UHFFFAOYSA-N 0 0 191.190 0.154 10 0 ACAERN NC(=O)c1cnn(-c2ccncc2)c1 1624033996 1170829286 /nfs/dbraw/zinc/82/92/86/1170829286.db2.gz AGHZFYSOMFOTHV-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN CC(C)[C@H]1CCN1C(=O)C1(O)COC1 1623988122 1170829319 /nfs/dbraw/zinc/82/93/19/1170829319.db2.gz WQFCECCOMHQTRH-MRVPVSSYSA-N 0 0 199.250 0.005 10 0 ACAERN CC(=O)NCC(=O)N1CC[C@H]1C1CC1 1624662640 1170832204 /nfs/dbraw/zinc/83/22/04/1170832204.db2.gz YNQANVZEUHSKHB-VIFPVBQESA-N 0 0 196.250 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/nfs/dbraw/zinc/82/95/49/1170829549.db2.gz UQEMCALANTXJLO-ONEGZZNKSA-N 0 0 193.206 0.558 10 0 ACAERN CC(C(N)=O)=C1CCC1 1624034014 1170829706 /nfs/dbraw/zinc/82/97/06/1170829706.db2.gz BUMOSAAOIDUBKE-UHFFFAOYSA-N 0 0 125.171 0.972 10 0 ACAERN CCONC(=O)/C=C\c1ccncn1 1623803606 1170829723 /nfs/dbraw/zinc/82/97/23/1170829723.db2.gz UQEMCALANTXJLO-ARJAWSKDSA-N 0 0 193.206 0.558 10 0 ACAERN Cc1oc(C=O)cc1C(N)=O 1624034120 1170829729 /nfs/dbraw/zinc/82/97/29/1170829729.db2.gz HNXXUPOICYUBKU-UHFFFAOYSA-N 0 0 153.137 0.499 10 0 ACAERN C[C@H]1CC(=O)NN1C(=O)CC1CC1 1624007277 1170829744 /nfs/dbraw/zinc/82/97/44/1170829744.db2.gz YSNFOCFBTJGADT-LURJTMIESA-N 0 0 182.223 0.439 10 0 ACAERN CC1(C)C[C@H]1C(=O)Nn1cnnc1 1624014571 1170829777 /nfs/dbraw/zinc/82/97/77/1170829777.db2.gz IXKFMDSOJJAIND-LURJTMIESA-N 0 0 180.211 0.394 10 0 ACAERN CC(C)[C@@H]1CCN1C(=O)C1(O)COC1 1623988123 1170829818 /nfs/dbraw/zinc/82/98/18/1170829818.db2.gz WQFCECCOMHQTRH-QMMMGPOBSA-N 0 0 199.250 0.005 10 0 ACAERN CS/C=C/C(=O)Nn1cnnc1 1624015094 1170829865 /nfs/dbraw/zinc/82/98/65/1170829865.db2.gz XIEJWNZXCKTGRN-NSCUHMNNSA-N 0 0 184.224 0.225 10 0 ACAERN CCN1CC[C@@H]1C(=O)NCC(C)C 1624049591 1170829919 /nfs/dbraw/zinc/82/99/19/1170829919.db2.gz VIUCVBOLACORIM-SECBINFHSA-N 0 0 184.283 0.853 10 0 ACAERN CN(CCC1CC1)C(=O)C1(O)COC1 1623366401 1170829975 /nfs/dbraw/zinc/82/99/75/1170829975.db2.gz XCSHVCZOFUHPDI-UHFFFAOYSA-N 0 0 199.250 0.006 10 0 ACAERN CCN1CC[C@H]1C(=O)Nc1cc[nH]n1 1626253783 1170837085 /nfs/dbraw/zinc/83/70/85/1170837085.db2.gz ZSMKTAHPNLYYPQ-ZETCQYMHSA-N 0 0 194.238 0.442 10 0 ACAERN CN(C)C(=O)Cc1nnc(C2CC2)[nH]1 1624052772 1170830352 /nfs/dbraw/zinc/83/03/52/1170830352.db2.gz FVMAGJWIUILNQM-UHFFFAOYSA-N 0 0 194.238 0.313 10 0 ACAERN C[C@@H](CO)NC(=O)/C=C/[C@@H]1CCOC1 1623373540 1170830475 /nfs/dbraw/zinc/83/04/75/1170830475.db2.gz QFBUSNVOSHQVIR-AHQHDXANSA-N 0 0 199.250 0.076 10 0 ACAERN CCN1CC[C@H]1C(=O)NCC(C)C 1624049592 1170830669 /nfs/dbraw/zinc/83/06/69/1170830669.db2.gz 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/nfs/dbraw/zinc/83/28/07/1170832807.db2.gz WKAQRNUTOKXGDS-ZETCQYMHSA-N 0 0 196.250 0.829 10 0 ACAERN C/C=C\[C@@H](O)C(=O)Nc1cccnc1 1624103513 1170832816 /nfs/dbraw/zinc/83/28/16/1170832816.db2.gz OBWCWQXLWLCHMN-FIFYQCSRSA-N 0 0 192.218 0.957 10 0 ACAERN CN(C)C(=O)c1ccc(CO)nc1 1625107947 1170832850 /nfs/dbraw/zinc/83/28/50/1170832850.db2.gz RVVNUJZGGULOBQ-UHFFFAOYSA-N 0 0 180.207 0.276 10 0 ACAERN CCN(C)C(=O)c1ccc(C=O)n1C 1624784149 1170832923 /nfs/dbraw/zinc/83/29/23/1170832923.db2.gz PUOZEIWDBQJHDK-UHFFFAOYSA-N 0 0 194.234 0.930 10 0 ACAERN C/C=C(\C)C(=O)N(C)Cc1ncon1 1624254461 1170833048 /nfs/dbraw/zinc/83/30/48/1170833048.db2.gz DWAVXHNZDXPDLR-QPJJXVBHSA-N 0 0 195.222 0.994 10 0 ACAERN CC(C)ONC(=O)c1ccc[n+]([O-])c1 1625107813 1170833068 /nfs/dbraw/zinc/83/30/68/1170833068.db2.gz HPWZYPIRQCRAED-UHFFFAOYSA-N 0 0 196.206 0.390 10 0 ACAERN CONC(=O)Cc1ccc(C=O)cc1 1625151218 1170833107 /nfs/dbraw/zinc/83/31/07/1170833107.db2.gz DEYNAQAVLZJJKV-UHFFFAOYSA-N 0 0 193.202 0.719 10 0 ACAERN C/C=C/[C@H](O)C(=O)Nc1cccnc1 1624103515 1170833245 /nfs/dbraw/zinc/83/32/45/1170833245.db2.gz OBWCWQXLWLCHMN-LXOKAJLYSA-N 0 0 192.218 0.957 10 0 ACAERN C/C=C/[C@@H](O)C(=O)Nc1cccnc1 1624103514 1170833261 /nfs/dbraw/zinc/83/32/61/1170833261.db2.gz OBWCWQXLWLCHMN-HDMKULJXSA-N 0 0 192.218 0.957 10 0 ACAERN CC/C(C)=C\C(=O)N1NC(=O)C[C@@H]1C 1625069280 1170833324 /nfs/dbraw/zinc/83/33/24/1170833324.db2.gz KQDSNUQNGVJNFT-TVSKSKRASA-N 0 0 196.250 0.995 10 0 ACAERN CC/C(C)=C/C(=O)N[C@H](C)C(N)=O 1624884632 1170833367 /nfs/dbraw/zinc/83/33/67/1170833367.db2.gz QZEXKLXMHADLKQ-WEWAHIQMSA-N 0 0 184.239 0.333 10 0 ACAERN CCNC(=O)c1cncc2[nH]cnc12 1624200342 1170833405 /nfs/dbraw/zinc/83/34/05/1170833405.db2.gz QKNGEOJOAVLNHP-UHFFFAOYSA-N 0 0 190.206 0.708 10 0 ACAERN CCONC(=O)c1ccc(CO)nc1 1624867853 1170833432 /nfs/dbraw/zinc/83/34/32/1170833432.db2.gz DNAZVAFKEGLENF-UHFFFAOYSA-N 0 0 196.206 0.255 10 0 ACAERN CN(C)C(=O)c1cn(C)ccc1=O 1625108154 1170833442 /nfs/dbraw/zinc/83/34/42/1170833442.db2.gz 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1170833944 /nfs/dbraw/zinc/83/39/44/1170833944.db2.gz UBELMEZSDKPBPK-JGVFFNPUSA-N 0 0 195.222 0.201 10 0 ACAERN CCNC(=O)[C@H]1CCCn2ncnc21 1624200500 1170833951 /nfs/dbraw/zinc/83/39/51/1170833951.db2.gz UPEYYWBXEJNFBR-ZETCQYMHSA-N 0 0 194.238 0.292 10 0 ACAERN C=C=CCNC(=O)Cc1ccon1 1624910701 1170833966 /nfs/dbraw/zinc/83/39/66/1170833966.db2.gz QWJNYESAPCLZFU-UHFFFAOYSA-N 0 0 178.191 0.674 10 0 ACAERN C[C@H](NC(=O)C1(O)COC1)C1CCC1 1624632726 1170833982 /nfs/dbraw/zinc/83/39/82/1170833982.db2.gz YQXJXMLPSQPSTJ-ZETCQYMHSA-N 0 0 199.250 0.053 10 0 ACAERN CONC(=O)c1cnc2c[nH]nc2c1 1624086603 1170834061 /nfs/dbraw/zinc/83/40/61/1170834061.db2.gz LPBBOLKTYYGLQV-UHFFFAOYSA-N 0 0 192.178 0.249 10 0 ACAERN C[C@H]1CC(=O)NN1C(=O)CCCF 1625068995 1170834071 /nfs/dbraw/zinc/83/40/71/1170834071.db2.gz HLIUAXMYSULLNB-LURJTMIESA-N 0 0 188.202 0.388 10 0 ACAERN CC(=O)NCC(=O)N1CC[C@@H]1C1CC1 1624662639 1170834149 /nfs/dbraw/zinc/83/41/49/1170834149.db2.gz YNQANVZEUHSKHB-SECBINFHSA-N 0 0 196.250 0.133 10 0 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1624632725 1170834936 /nfs/dbraw/zinc/83/49/36/1170834936.db2.gz YQXJXMLPSQPSTJ-SSDOTTSWSA-N 0 0 199.250 0.053 10 0 ACAERN CN(C)C(=O)/C=C/C(=O)N1CCCC1 1624206169 1170834956 /nfs/dbraw/zinc/83/49/56/1170834956.db2.gz MHLVNDSOQPDFJT-AATRIKPKSA-N 0 0 196.250 0.253 10 0 ACAERN CC[C@H]1CCN(C(=O)CC(N)=O)[C@@H]1C 1625627485 1170835234 /nfs/dbraw/zinc/83/52/34/1170835234.db2.gz QRGBRTGKUBUBEE-SFYZADRCSA-N 0 0 198.266 0.509 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@@H](CO)[C@H]1C 1626275645 1170835319 /nfs/dbraw/zinc/83/53/19/1170835319.db2.gz GPCPYGYWHACQCV-JXUBOQSCSA-N 0 0 197.278 0.872 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NCCCC(N)=O 1625646913 1170835328 /nfs/dbraw/zinc/83/53/28/1170835328.db2.gz LJAGWWXDVKROKO-HTQZYQBOSA-N 0 0 198.266 0.414 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@H](CO)[C@@H]1C 1626275646 1170835336 /nfs/dbraw/zinc/83/53/36/1170835336.db2.gz GPCPYGYWHACQCV-QEYWKRMJSA-N 0 0 197.278 0.872 10 0 ACAERN O=C(CCCCCO)N1CC=CC1 1625906728 1170835366 /nfs/dbraw/zinc/83/53/66/1170835366.db2.gz IPHKBHWOPMAUKI-UHFFFAOYSA-N 0 0 183.251 0.938 10 0 ACAERN CCO/C=C\C(=O)NC[C@@H]1CCOC1 1625559013 1170835379 /nfs/dbraw/zinc/83/53/79/1170835379.db2.gz FMWSFTUWRSZZOK-RNEXMXFGSA-N 0 0 199.250 0.689 10 0 ACAERN C=C/C=C\CC(=O)NCCCC(N)=O 1625647132 1170835559 /nfs/dbraw/zinc/83/55/59/1170835559.db2.gz RMAUPXRPKOSPHZ-ARJAWSKDSA-N 0 0 196.250 0.500 10 0 ACAERN Cc1noc(C)c1NC(=O)CC(N)=O 1625783134 1170835592 /nfs/dbraw/zinc/83/55/92/1170835592.db2.gz XEBVDLKAPIFNEX-UHFFFAOYSA-N 0 0 197.194 0.105 10 0 ACAERN C=C/C=C/CC(=O)N[C@H](C)CO 1625270000 1170835600 /nfs/dbraw/zinc/83/56/00/1170835600.db2.gz OTHSPFQBQOOYHK-WTSVBCDHSA-N 0 0 169.224 0.616 10 0 ACAERN CCC1CN(C(=O)CN(C)C(C)=O)C1 1625979470 1170835627 /nfs/dbraw/zinc/83/56/27/1170835627.db2.gz ATNXIRILFAFKNP-UHFFFAOYSA-N 0 0 198.266 0.333 10 0 ACAERN CN(C)C(=O)/C=C/C(=O)N1CC=CC1 1625906553 1170835690 /nfs/dbraw/zinc/83/56/90/1170835690.db2.gz FPZLBLHITYBMES-AATRIKPKSA-N 0 0 194.234 0.029 10 0 ACAERN O=C(CSC(F)F)NCCCO 1625259395 1170835746 /nfs/dbraw/zinc/83/57/46/1170835746.db2.gz JZSUAUUCMYNIBJ-UHFFFAOYSA-N 0 0 199.222 0.441 10 0 ACAERN C=C/C=C/CC(=O)NCCCC(N)=O 1625647133 1170835789 /nfs/dbraw/zinc/83/57/89/1170835789.db2.gz RMAUPXRPKOSPHZ-ONEGZZNKSA-N 0 0 196.250 0.500 10 0 ACAERN CCN1CC[C@@H]1C(=O)Nc1cc[nH]n1 1626253782 1170835795 /nfs/dbraw/zinc/83/57/95/1170835795.db2.gz ZSMKTAHPNLYYPQ-SSDOTTSWSA-N 0 0 194.238 0.442 10 0 ACAERN CONC(=O)c1cccc2[nH]cnc12 1625151312 1170835833 /nfs/dbraw/zinc/83/58/33/1170835833.db2.gz ILOIROWFMPQNLI-UHFFFAOYSA-N 0 0 191.190 0.854 10 0 ACAERN C=C/C=C/CC(=O)N(C)[C@@H](C)CO 1626033171 1170835881 /nfs/dbraw/zinc/83/58/81/1170835881.db2.gz ZUIGZBWXKWJQOO-CYNONHLPSA-N 0 0 183.251 0.958 10 0 ACAERN CONC(=O)c1ccc(F)c(C=O)c1 1625151620 1170835891 /nfs/dbraw/zinc/83/58/91/1170835891.db2.gz PPQPKKAPXJFLDF-UHFFFAOYSA-N 0 0 197.165 0.929 10 0 ACAERN COC/C=C\C(=O)N[C@H](C)C(F)F 1626153937 1170835912 /nfs/dbraw/zinc/83/59/12/1170835912.db2.gz ZBQTXAVFQNGOOH-KGJQDRRLSA-N 0 0 193.193 0.959 10 0 ACAERN C=C/C=C\CC(=O)N[C@@H](C)CO 1625269998 1170835959 /nfs/dbraw/zinc/83/59/59/1170835959.db2.gz OTHSPFQBQOOYHK-LGYSABEFSA-N 0 0 169.224 0.616 10 0 ACAERN CSC=CC(=O)Nc1cn[nH]n1 1625489029 1170835963 /nfs/dbraw/zinc/83/59/63/1170835963.db2.gz QYMPFBPMPWXNNA-NSCUHMNNSA-N 0 0 184.224 0.620 10 0 ACAERN C=C/C=C/CC(=O)N[C@@H](C)CO 1625270001 1170836077 /nfs/dbraw/zinc/83/60/77/1170836077.db2.gz OTHSPFQBQOOYHK-ZJELKQJVSA-N 0 0 169.224 0.616 10 0 ACAERN CCO/C=C/C(=O)NC[C@@H]1CCOC1 1625559006 1170836082 /nfs/dbraw/zinc/83/60/82/1170836082.db2.gz FMWSFTUWRSZZOK-DNQSNQRASA-N 0 0 199.250 0.689 10 0 ACAERN Nc1ccnn1CC(=O)NC1CCC1 1626024172 1170836109 /nfs/dbraw/zinc/83/61/09/1170836109.db2.gz ZFAIZWQXBZCNSG-UHFFFAOYSA-N 0 0 194.238 0.134 10 0 ACAERN CSC=CC(=O)Nc1cn[nH]n1 1625489028 1170836228 /nfs/dbraw/zinc/83/62/28/1170836228.db2.gz QYMPFBPMPWXNNA-IHWYPQMZSA-N 0 0 184.224 0.620 10 0 ACAERN COC/C=C\C(=O)N[C@@H](C)C(F)F 1626153938 1170836263 /nfs/dbraw/zinc/83/62/63/1170836263.db2.gz ZBQTXAVFQNGOOH-SYDCGGLASA-N 0 0 193.193 0.959 10 0 ACAERN CONC(=O)c1cncc2[nH]ccc12 1625151600 1170836295 /nfs/dbraw/zinc/83/62/95/1170836295.db2.gz OTXGBSPICJDMHR-UHFFFAOYSA-N 0 0 191.190 0.854 10 0 ACAERN COC/C=C/C(=O)N[C@H](C)C(F)F 1626153936 1170836423 /nfs/dbraw/zinc/83/64/23/1170836423.db2.gz ZBQTXAVFQNGOOH-FCJGRKLLSA-N 0 0 193.193 0.959 10 0 ACAERN C[C@H](CO)NC(=O)CCCCCO 1625269289 1170836433 /nfs/dbraw/zinc/83/64/33/1170836433.db2.gz CPRRFPFHLXDRQD-MRVPVSSYSA-N 0 0 189.255 0.036 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@@H](CO)[C@@H]1C 1626275647 1170836519 /nfs/dbraw/zinc/83/65/19/1170836519.db2.gz GPCPYGYWHACQCV-XKNYDFJKSA-N 0 0 197.278 0.872 10 0 ACAERN C[C@@H](NC(=O)C1(O)CCC1)C(F)F 1626151384 1170836687 /nfs/dbraw/zinc/83/66/87/1170836687.db2.gz CFRHWWGDQFKCDF-RXMQYKEDSA-N 0 0 193.193 0.671 10 0 ACAERN CCO/C=C\C(=O)NC[C@H]1CCOC1 1625559014 1170836803 /nfs/dbraw/zinc/83/68/03/1170836803.db2.gz FMWSFTUWRSZZOK-XTULLQBASA-N 0 0 199.250 0.689 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@H](CO)[C@H]1C 1626275638 1170836813 /nfs/dbraw/zinc/83/68/13/1170836813.db2.gz GPCPYGYWHACQCV-JLIMGVALSA-N 0 0 197.278 0.872 10 0 ACAERN CCO/C=C/C(=O)NC[C@H]1CCOC1 1625559012 1170836846 /nfs/dbraw/zinc/83/68/46/1170836846.db2.gz FMWSFTUWRSZZOK-OTQAPUNGSA-N 0 0 199.250 0.689 10 0 ACAERN COC/C=C/C(=O)N[C@@H](C)C(F)F 1626153939 1170836879 /nfs/dbraw/zinc/83/68/79/1170836879.db2.gz ZBQTXAVFQNGOOH-YUDCMIJISA-N 0 0 193.193 0.959 10 0 ACAERN CONC(=O)c1nccn1C(C)C 1625151297 1170836910 /nfs/dbraw/zinc/83/69/10/1170836910.db2.gz HKYSLKDVWKITDC-UHFFFAOYSA-N 0 0 183.211 0.755 10 0 ACAERN CC(C)=CCNC(=O)[C@H]1C[C@H]1C(N)=O 1625193254 1170836951 /nfs/dbraw/zinc/83/69/51/1170836951.db2.gz ROKCKMBNSVERJP-SFYZADRCSA-N 0 0 196.250 0.190 10 0 ACAERN C=C/C=C\CC(=O)N[C@H](C)CO 1625269999 1170837056 /nfs/dbraw/zinc/83/70/56/1170837056.db2.gz OTHSPFQBQOOYHK-PULIVWKDSA-N 0 0 169.224 0.616 10 0 ACAERN CC[C@@H]1CCN(C(=O)CC(N)=O)[C@H]1C 1625627484 1170837076 /nfs/dbraw/zinc/83/70/76/1170837076.db2.gz QRGBRTGKUBUBEE-JGVFFNPUSA-N 0 0 198.266 0.509 10 0 ACAERN CC[C@H]1CCN(C(=O)CC(N)=O)[C@H]1C 1625627486 1170837114 /nfs/dbraw/zinc/83/71/14/1170837114.db2.gz QRGBRTGKUBUBEE-YUMQZZPRSA-N 0 0 198.266 0.509 10 0 ACAERN C=C/C=C\CC(=O)N(C)[C@@H](C)CO 1626033172 1170837180 /nfs/dbraw/zinc/83/71/80/1170837180.db2.gz ZUIGZBWXKWJQOO-UDIARPCQSA-N 0 0 183.251 0.958 10 0 ACAERN CC[C@@H]1CCN(C(=O)CC(N)=O)[C@@H]1C 1625627483 1170837239 /nfs/dbraw/zinc/83/72/39/1170837239.db2.gz QRGBRTGKUBUBEE-HTQZYQBOSA-N 0 0 198.266 0.509 10 0 ACAERN C[C@H](NC(=O)C1(O)CCC1)C(F)F 1626151385 1170837309 /nfs/dbraw/zinc/83/73/09/1170837309.db2.gz CFRHWWGDQFKCDF-YFKPBYRVSA-N 0 0 193.193 0.671 10 0 ACAERN CCc1c(C(=O)NOC)cnn1CC 1625151337 1170837320 /nfs/dbraw/zinc/83/73/20/1170837320.db2.gz JAXAQIBYWUVFSG-UHFFFAOYSA-N 0 0 197.238 0.757 10 0 ACAERN O=C(c1cc[n+]([O-])cc1)N1CC=CC1 1625904942 1170837363 /nfs/dbraw/zinc/83/73/63/1170837363.db2.gz WRZOQHWRZMAAIF-UHFFFAOYSA-N 0 0 190.202 0.332 10 0 ACAERN CONC(=O)CCc1cc(C)n[nH]1 1625151380 1170837494 /nfs/dbraw/zinc/83/74/94/1170837494.db2.gz KTLIFAWOYXLQFO-UHFFFAOYSA-N 0 0 183.211 0.328 10 0 ACAERN COc1c(C(N)=O)ccnc1F 1628351752 1170837935 /nfs/dbraw/zinc/83/79/35/1170837935.db2.gz MDMSFFYLAPTICW-UHFFFAOYSA-N 0 0 170.143 0.328 10 0 ACAERN C/C(=C\c1cccnc1)C(N)=O 1628351912 1170837992 /nfs/dbraw/zinc/83/79/92/1170837992.db2.gz SDXQWBMNPMBGRP-FNORWQNLSA-N 0 0 162.192 0.970 10 0 ACAERN COc1cccc2c(C(N)=O)cnn12 1628352053 1170838081 /nfs/dbraw/zinc/83/80/81/1170838081.db2.gz VZVYURHRRFKCEP-UHFFFAOYSA-N 0 0 191.190 0.442 10 0 ACAERN CC1(NC(=O)c2n[nH]cc2F)CC1 1628017470 1170838127 /nfs/dbraw/zinc/83/81/27/1170838127.db2.gz DHQWYIPHQNLYMH-UHFFFAOYSA-N 0 0 183.186 0.831 10 0 ACAERN C=C/C=C\CC(=O)N(C)[C@H](C)CO 1627367875 1170839572 /nfs/dbraw/zinc/83/95/72/1170839572.db2.gz ZUIGZBWXKWJQOO-SSJHQANKSA-N 0 0 183.251 0.958 10 0 ACAERN CCNC(=O)C1=C[S@](=O)CCC1 1628509557 1170838372 /nfs/dbraw/zinc/83/83/72/1170838372.db2.gz BDGQLCMUCFETFP-GFCCVEGCSA-N 0 0 187.264 0.549 10 0 ACAERN O=C(c1ccnc(CO)c1)N1CCC1 1627591041 1170838418 /nfs/dbraw/zinc/83/84/18/1170838418.db2.gz JOMHJYXYYJUDCT-UHFFFAOYSA-N 0 0 192.218 0.420 10 0 ACAERN CC(C)NC(=O)c1ccc(O)cn1 1628439908 1170838721 /nfs/dbraw/zinc/83/87/21/1170838721.db2.gz CFFGAHDCUYUGTN-UHFFFAOYSA-N 0 0 180.207 0.925 10 0 ACAERN CCOCC(=O)N(C)c1ccnn1C 1628083152 1170838795 /nfs/dbraw/zinc/83/87/95/1170838795.db2.gz HYRTUROVQCTNFM-UHFFFAOYSA-N 0 0 197.238 0.419 10 0 ACAERN C=C/C=C/CC(=O)N(C)[C@H](C)CO 1627367876 1170838976 /nfs/dbraw/zinc/83/89/76/1170838976.db2.gz ZUIGZBWXKWJQOO-VUHVRTRXSA-N 0 0 183.251 0.958 10 0 ACAERN CCNC(=O)C1=C[S@@](=O)CCC1 1628509558 1170839109 /nfs/dbraw/zinc/83/91/09/1170839109.db2.gz BDGQLCMUCFETFP-LBPRGKRZSA-N 0 0 187.264 0.549 10 0 ACAERN CCN1CC[C@H]1C(=O)N1CCCOC1 1627208452 1170839666 /nfs/dbraw/zinc/83/96/66/1170839666.db2.gz YONAXFKDJUZHNC-VIFPVBQESA-N 0 0 198.266 0.287 10 0 ACAERN Cn1cc(C=O)cc1C(=O)N1CCC1 1627591238 1170839840 /nfs/dbraw/zinc/83/98/40/1170839840.db2.gz MRHBWSVTAITJEX-UHFFFAOYSA-N 0 0 192.218 0.684 10 0 ACAERN C/C(=C/c1cccnc1)C(N)=O 1628351910 1170840039 /nfs/dbraw/zinc/84/00/39/1170840039.db2.gz SDXQWBMNPMBGRP-ALCCZGGFSA-N 0 0 162.192 0.970 10 0 ACAERN O=C(C1CC1)C1(C(=O)N2CCC2)CC1 1627591449 1170840284 /nfs/dbraw/zinc/84/02/84/1170840284.db2.gz RZQPTUJSFFWWIC-UHFFFAOYSA-N 0 0 193.246 0.978 10 0 ACAERN O=C(N1CCCCCC1)C1(O)COC1 1628448048 1170840310 /nfs/dbraw/zinc/84/03/10/1170840310.db2.gz LOPNTCJWSAMIAE-UHFFFAOYSA-N 0 0 199.250 0.150 10 0 ACAERN CCN1CC[C@@H]1C(=O)N1CCCOC1 1627208451 1170841152 /nfs/dbraw/zinc/84/11/52/1170841152.db2.gz YONAXFKDJUZHNC-SECBINFHSA-N 0 0 198.266 0.287 10 0 ACAERN CC[C@@H]1C[C@H]1CNC(=O)CNC(C)=O 1627942274 1170841373 /nfs/dbraw/zinc/84/13/73/1170841373.db2.gz IEIKYVGERYIYQT-BDAKNGLRSA-N 0 0 198.266 0.285 10 0 ACAERN CN(C(=O)Cn1nccc1N)C1CC1 1626860926 1170841515 /nfs/dbraw/zinc/84/15/15/1170841515.db2.gz JGKGKXADCNSDFN-UHFFFAOYSA-N 0 0 194.238 0.086 10 0 ACAERN COC/C=C\C(=O)N1CC[C@H](O)[C@@H]1C 1627689281 1170841567 /nfs/dbraw/zinc/84/15/67/1170841567.db2.gz LFKNTPISTKYNSE-HIYAPSCVSA-N 0 0 199.250 0.171 10 0 ACAERN CC1(NC(=O)c2ns[nH]c2=O)CC1 1628020686 1170841613 /nfs/dbraw/zinc/84/16/13/1170841613.db2.gz XZKWHEPRRQZXFX-UHFFFAOYSA-N 0 0 199.235 0.526 10 0 ACAERN COC/C=C/C(=O)N1CC[C@H](O)[C@@H]1C 1627689280 1170841629 /nfs/dbraw/zinc/84/16/29/1170841629.db2.gz LFKNTPISTKYNSE-FBFNWGNUSA-N 0 0 199.250 0.171 10 0 ACAERN Cc1cc(C(=O)Nn2cccn2)n[nH]1 1629329452 1170841784 /nfs/dbraw/zinc/84/17/84/1170841784.db2.gz WSZCMEPDNBVLGI-UHFFFAOYSA-N 0 0 191.194 0.299 10 0 ACAERN CON(C)C(=O)CCF 1629268355 1170841911 /nfs/dbraw/zinc/84/19/11/1170841911.db2.gz GNFNFSQQDQLHJJ-UHFFFAOYSA-N 0 0 135.138 0.366 10 0 ACAERN CC(F)(F)CCNC(=O)CC(N)=O 1628745274 1170841992 /nfs/dbraw/zinc/84/19/92/1170841992.db2.gz KQPXMQMWROPZGP-UHFFFAOYSA-N 0 0 194.181 0.023 10 0 ACAERN O=C1C[C@H]2C[C@@H]1[C@H](C(=O)N1CCC1)C2 1628757298 1170842032 /nfs/dbraw/zinc/84/20/32/1170842032.db2.gz BANPBPSPCWEXOO-DJLDLDEBSA-N 0 0 193.246 0.834 10 0 ACAERN CCn1cc(CC(=O)N2CCC2)nn1 1628757693 1170842122 /nfs/dbraw/zinc/84/21/22/1170842122.db2.gz GDMOZEWXLGKHLA-UHFFFAOYSA-N 0 0 194.238 0.073 10 0 ACAERN O=C(NC/C=C/CO)c1cc(F)c[nH]1 1628959865 1170842147 /nfs/dbraw/zinc/84/21/47/1170842147.db2.gz HFDSUKWNAFJNSC-OWOJBTEDSA-N 0 0 198.197 0.432 10 0 ACAERN COCC=CC(=O)Nc1ccncc1 1628913156 1170842160 /nfs/dbraw/zinc/84/21/60/1170842160.db2.gz XSPKKZNWGWFTFX-IHWYPQMZSA-N 0 0 192.218 0.645 10 0 ACAERN CCn1nccc1C(=O)NOC(C)C 1628583272 1170842190 /nfs/dbraw/zinc/84/21/90/1170842190.db2.gz SOKLWBNGDOCQPV-UHFFFAOYSA-N 0 0 197.238 0.973 10 0 ACAERN CNC(=O)c1nccc2cccnc12 1629377897 1170842211 /nfs/dbraw/zinc/84/22/11/1170842211.db2.gz GMPCIYNBVIDOPM-UHFFFAOYSA-N 0 0 187.202 0.989 10 0 ACAERN C[C@@H](CF)NC(=O)CC1(O)CCC1 1628737053 1170842259 /nfs/dbraw/zinc/84/22/59/1170842259.db2.gz LPQPOUVUFJCYMY-ZETCQYMHSA-N 0 0 189.230 0.766 10 0 ACAERN NC(=O)CC(=O)NCC1=CCCCC1 1628781719 1170842304 /nfs/dbraw/zinc/84/23/04/1170842304.db2.gz JLSGQTVWOXFPAI-UHFFFAOYSA-N 0 0 196.250 0.478 10 0 ACAERN CCC(=O)C1(C(=O)N2CCC2)CC1 1628757367 1170842414 /nfs/dbraw/zinc/84/24/14/1170842414.db2.gz FCMYCKBFJZWLTR-UHFFFAOYSA-N 0 0 181.235 0.978 10 0 ACAERN CC(C)ONC(=O)CCCCCO 1628583396 1170842561 /nfs/dbraw/zinc/84/25/61/1170842561.db2.gz YQWGXXFMLLFMJK-UHFFFAOYSA-N 0 0 189.255 0.995 10 0 ACAERN CNC(=O)C1(C)CCC(=O)CC1 1629377835 1170842678 /nfs/dbraw/zinc/84/26/78/1170842678.db2.gz CMHAVOZMEGGZSM-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN CCN(C)C(=O)c1cc(C=O)cn1C 1629130771 1170842939 /nfs/dbraw/zinc/84/29/39/1170842939.db2.gz CYWKVWSVGWQWBA-UHFFFAOYSA-N 0 0 194.234 0.930 10 0 ACAERN CNC(=O)[C@@]12CCC[C@]1(OC)OCC2 1629377768 1170843006 /nfs/dbraw/zinc/84/30/06/1170843006.db2.gz AAAPLSLHNBMJGT-UWVGGRQHSA-N 0 0 199.250 0.666 10 0 ACAERN COc1ccccc1OC(=O)C(N)=O 1628881941 1170843044 /nfs/dbraw/zinc/84/30/44/1170843044.db2.gz ALEQYWLUNBSIQG-UHFFFAOYSA-N 0 0 195.174 0.086 10 0 ACAERN O=C1C[C@@H]2C[C@H](C(=O)N3CCC3)[C@H]1C2 1628757299 1170843168 /nfs/dbraw/zinc/84/31/68/1170843168.db2.gz BANPBPSPCWEXOO-YIZRAAEISA-N 0 0 193.246 0.834 10 0 ACAERN O=C(Nc1ccsc1)C1(O)COC1 1628647286 1170843217 /nfs/dbraw/zinc/84/32/17/1170843217.db2.gz ZTLSWSXDOVDVPB-UHFFFAOYSA-N 0 0 199.231 0.448 10 0 ACAERN CNC(=O)c1nnc(-c2ccco2)o1 1629377955 1170843292 /nfs/dbraw/zinc/84/32/92/1170843292.db2.gz JHMVPVHGCYQLLY-UHFFFAOYSA-N 0 0 193.162 0.689 10 0 ACAERN O=C(Nn1cccn1)C(F)F 1629325276 1170843413 /nfs/dbraw/zinc/84/34/13/1170843413.db2.gz AIGQEHGPQNGJGQ-UHFFFAOYSA-N 0 0 161.111 0.218 10 0 ACAERN O=C(Nn1cccn1)c1ccnnc1 1629329400 1170843561 /nfs/dbraw/zinc/84/35/61/1170843561.db2.gz URXXQCPMNLHSKA-UHFFFAOYSA-N 0 0 189.178 0.057 10 0 ACAERN O=C(Nn1cccn1)c1ccsn1 1629329226 1170843765 /nfs/dbraw/zinc/84/37/65/1170843765.db2.gz RASJIASVNHPYPO-UHFFFAOYSA-N 0 0 194.219 0.724 10 0 ACAERN O=C(c1cccc[n+]1[O-])N1CC=CC1 1629331788 1170843811 /nfs/dbraw/zinc/84/38/11/1170843811.db2.gz PKQMDEHBGFDMFB-UHFFFAOYSA-N 0 0 190.202 0.332 10 0 ACAERN O=C(Nn1cccn1)c1cnns1 1629329271 1170843863 /nfs/dbraw/zinc/84/38/63/1170843863.db2.gz RJJAVLTTWPOITO-UHFFFAOYSA-N 0 0 195.207 0.119 10 0 ACAERN COCC=CC(=O)Nc1ccncc1 1628913157 1170844101 /nfs/dbraw/zinc/84/41/01/1170844101.db2.gz XSPKKZNWGWFTFX-NSCUHMNNSA-N 0 0 192.218 0.645 10 0 ACAERN O=C(NC/C=C\CO)c1cc(F)c[nH]1 1628959866 1170844115 /nfs/dbraw/zinc/84/41/15/1170844115.db2.gz HFDSUKWNAFJNSC-UPHRSURJSA-N 0 0 198.197 0.432 10 0 ACAERN CCN1CC[C@H]1C(=O)NC1CC=CC1 1632100571 1170845114 /nfs/dbraw/zinc/84/51/14/1170845114.db2.gz AVRYMPNECFVNMT-JTQLQIEISA-N 0 0 194.278 0.915 10 0 ACAERN Cn1cnnc1NC(=O)C=C1CCC1 1632620951 1170845553 /nfs/dbraw/zinc/84/55/53/1170845553.db2.gz XDDGBBJHDVHWMB-UHFFFAOYSA-N 0 0 192.222 0.864 10 0 ACAERN CCN1CC[C@@H]1C(=O)NC1CC=CC1 1632100572 1170845931 /nfs/dbraw/zinc/84/59/31/1170845931.db2.gz AVRYMPNECFVNMT-SNVBAGLBSA-N 0 0 194.278 0.915 10 0 ACAERN O=C(c1n[nH]cc1F)N1CC(F)C1 1632587431 1170846016 /nfs/dbraw/zinc/84/60/16/1170846016.db2.gz XHIYWXOKXYUQIY-UHFFFAOYSA-N 0 0 187.149 0.343 10 0 ACAERN C=CC=CCC(=O)Nc1cn[nH]n1 1634387941 1170846480 /nfs/dbraw/zinc/84/64/80/1170846480.db2.gz RMGXXBJCFCJKJD-ARJAWSKDSA-N 0 0 178.195 0.876 10 0 ACAERN CC(C)C(=O)NC[C@@H](C)c1ncon1 1635648446 1170846506 /nfs/dbraw/zinc/84/65/06/1170846506.db2.gz GMLDOEFVCUFJLR-SSDOTTSWSA-N 0 0 197.238 0.945 10 0 ACAERN C/C=C(\C)C(=O)N1CC[C@H](O)[C@@H]1C 1635628542 1170846621 /nfs/dbraw/zinc/84/66/21/1170846621.db2.gz NWQZUHDDENVWRZ-DTHNXCEOSA-N 0 0 183.251 0.934 10 0 ACAERN C[C@H]1[C@H](C)CCN1C(=O)C1(O)COC1 1635304670 1170846855 /nfs/dbraw/zinc/84/68/55/1170846855.db2.gz ZDVGIMUBANTYOF-SFYZADRCSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](CO)[C@H]1C 1634137385 1170846914 /nfs/dbraw/zinc/84/69/14/1170846914.db2.gz GPCPYGYWHACQCV-DOLQZWNJSA-N 0 0 197.278 0.872 10 0 ACAERN C[C@H]1[C@@H](CO)CCN1C(=O)[C@@H]1C[C@H]1C 1634137386 1170846966 /nfs/dbraw/zinc/84/69/66/1170846966.db2.gz GPCPYGYWHACQCV-UTINFBMNSA-N 0 0 197.278 0.872 10 0 ACAERN C=CC=CCC(=O)Nc1cn[nH]n1 1634387942 1170847021 /nfs/dbraw/zinc/84/70/21/1170847021.db2.gz RMGXXBJCFCJKJD-ONEGZZNKSA-N 0 0 178.195 0.876 10 0 ACAERN COCCC(=O)NC[C@H]1CCCC1=O 1634354197 1170847183 /nfs/dbraw/zinc/84/71/83/1170847183.db2.gz RTGFQDHXLNGAIK-MRVPVSSYSA-N 0 0 199.250 0.508 10 0 ACAERN C[C@H]1[C@H](CO)CCN1C(=O)[C@@H]1C[C@H]1C 1634137387 1170847296 /nfs/dbraw/zinc/84/72/96/1170847296.db2.gz GPCPYGYWHACQCV-XFWSIPNHSA-N 0 0 197.278 0.872 10 0 ACAERN C=C/C=C\CC(=O)N[C@H](CO)COC 1634495849 1170847309 /nfs/dbraw/zinc/84/73/09/1170847309.db2.gz SYXOFSCAGHGBEC-XRVBUDJMSA-N 0 0 199.250 0.242 10 0 ACAERN CCC(=O)N[C@H]1CC[C@H]1C(=O)OC 1635503941 1170847347 /nfs/dbraw/zinc/84/73/47/1170847347.db2.gz SORPANUMBUNCAE-RQJHMYQMSA-N 0 0 185.223 0.464 10 0 ACAERN CCO/C=C\C(=O)N1CC[C@@H](OC)C1 1635161719 1170847470 /nfs/dbraw/zinc/84/74/70/1170847470.db2.gz VJJDZPSWLRLMKI-WILPJHFFSA-N 0 0 199.250 0.784 10 0 ACAERN CONC(=O)NCc1cc(C)ccn1 1635617432 1170847581 /nfs/dbraw/zinc/84/75/81/1170847581.db2.gz GEASKYARIPSCGW-UHFFFAOYSA-N 0 0 195.222 0.751 10 0 ACAERN C=C/C=C\CC(=O)N[C@@H](CO)COC 1634495847 1170847701 /nfs/dbraw/zinc/84/77/01/1170847701.db2.gz SYXOFSCAGHGBEC-WBSSQXGSSA-N 0 0 199.250 0.242 10 0 ACAERN C=C/C=C/CC(=O)N[C@H](CO)COC 1634495848 1170847810 /nfs/dbraw/zinc/84/78/10/1170847810.db2.gz SYXOFSCAGHGBEC-XNPJLODASA-N 0 0 199.250 0.242 10 0 ACAERN CCO/C=C/C(=O)N1CC[C@@H](OC)C1 1635161718 1170847820 /nfs/dbraw/zinc/84/78/20/1170847820.db2.gz VJJDZPSWLRLMKI-VPIOIWJLSA-N 0 0 199.250 0.784 10 0 ACAERN COCCC(=O)NC[C@@H]1CCCC1=O 1634354198 1170847899 /nfs/dbraw/zinc/84/78/99/1170847899.db2.gz RTGFQDHXLNGAIK-QMMMGPOBSA-N 0 0 199.250 0.508 10 0 ACAERN C[C@H]1CCN(C(=O)C2(O)COC2)[C@H]1C 1635304671 1170847910 /nfs/dbraw/zinc/84/79/10/1170847910.db2.gz ZDVGIMUBANTYOF-YUMQZZPRSA-N 0 0 199.250 0.005 10 0 ACAERN CSC=CC(=O)Nn1ccnn1 1637174362 1170855409 /nfs/dbraw/zinc/85/54/09/1170855409.db2.gz RMFHOIMWXRLAPI-DJWKRKHSSA-N 0 0 184.224 0.225 10 0 ACAERN CCO/C=C\C(=O)N(CC)CC(C)=O 1641391855 1170856973 /nfs/dbraw/zinc/85/69/73/1170856973.db2.gz XDVRMLWZCGQQBG-SREVYHEPSA-N 0 0 199.250 0.974 10 0 ACAERN Cc1cc(CCC(=O)NCCF)[nH]n1 1634358631 1170848395 /nfs/dbraw/zinc/84/83/95/1170848395.db2.gz IWTBVYQTYQOOMI-UHFFFAOYSA-N 0 0 199.229 0.736 10 0 ACAERN C[C@H]1CCN(C(=O)C2(O)COC2)[C@@H]1C 1635304669 1170848413 /nfs/dbraw/zinc/84/84/13/1170848413.db2.gz ZDVGIMUBANTYOF-JGVFFNPUSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H]1CCN(C(=O)C2(O)COC2)[C@@H]1C 1635304668 1170848647 /nfs/dbraw/zinc/84/86/47/1170848647.db2.gz ZDVGIMUBANTYOF-HTQZYQBOSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1CC[C@H](CO)[C@H]1C 1634137488 1170848742 /nfs/dbraw/zinc/84/87/42/1170848742.db2.gz GPCPYGYWHACQCV-ZYUZMQFOSA-N 0 0 197.278 0.872 10 0 ACAERN C=C/C=C/CC(=O)N[C@@H](CO)COC 1634495846 1170848994 /nfs/dbraw/zinc/84/89/94/1170848994.db2.gz SYXOFSCAGHGBEC-MOVJSRMASA-N 0 0 199.250 0.242 10 0 ACAERN C/C=C(/C)C(=O)N1CC[C@H](O)[C@@H]1C 1635628543 1170849054 /nfs/dbraw/zinc/84/90/54/1170849054.db2.gz NWQZUHDDENVWRZ-LSRCEVBISA-N 0 0 183.251 0.934 10 0 ACAERN CC(C)=C(C)C(=O)N[C@@H]1COC[C@H]1O 1635634443 1170849077 /nfs/dbraw/zinc/84/90/77/1170849077.db2.gz YNVXAVXMVOTUOP-RKDXNWHRSA-N 0 0 199.250 0.219 10 0 ACAERN Cc1ncoc1C(=O)Nc1cn[nH]n1 1634387773 1170849678 /nfs/dbraw/zinc/84/96/78/1170849678.db2.gz PHWUNSSNZHPQHY-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN CON(C)C(=O)NOCC1CC1 1635618052 1170849777 /nfs/dbraw/zinc/84/97/77/1170849777.db2.gz ONFVTFNPINGFLF-UHFFFAOYSA-N 0 0 174.200 0.531 10 0 ACAERN CCN1CC[C@H]1C(=O)Nc1cn[nH]c1 1635740101 1170850394 /nfs/dbraw/zinc/85/03/94/1170850394.db2.gz NXYQVHLRDZYXKZ-QMMMGPOBSA-N 0 0 194.238 0.442 10 0 ACAERN CCN1CC[C@@H]1C(=O)N1CCCCN1 1636062875 1170850689 /nfs/dbraw/zinc/85/06/89/1170850689.db2.gz JMTWYJFDBCRIKN-SECBINFHSA-N 0 0 197.282 0.208 10 0 ACAERN CC(C)C(=O)NC[C@H](C)c1ncon1 1635648447 1170850967 /nfs/dbraw/zinc/85/09/67/1170850967.db2.gz GMLDOEFVCUFJLR-ZETCQYMHSA-N 0 0 197.238 0.945 10 0 ACAERN CC(=O)CCC(=O)NOC1CCC1 1635809503 1170851192 /nfs/dbraw/zinc/85/11/92/1170851192.db2.gz BZBKQWIMSJWHIO-UHFFFAOYSA-N 0 0 185.223 0.956 10 0 ACAERN CCN1CC[C@@H]1C(=O)Nc1cn[nH]c1 1635740100 1170851331 /nfs/dbraw/zinc/85/13/31/1170851331.db2.gz NXYQVHLRDZYXKZ-MRVPVSSYSA-N 0 0 194.238 0.442 10 0 ACAERN CC(=O)Nc1ccc(OCCO)nc1 1636161828 1170851474 /nfs/dbraw/zinc/85/14/74/1170851474.db2.gz ZGBUAZCLYZZYCG-UHFFFAOYSA-N 0 0 196.206 0.411 10 0 ACAERN C=C=CCNC(=O)c1cn(C)c(=O)[nH]1 1636356233 1170851535 /nfs/dbraw/zinc/85/15/35/1170851535.db2.gz FAKLGIPWGXGTIJ-UHFFFAOYSA-N 0 0 193.206 0.197 10 0 ACAERN Cc1ccc(C(=O)NCCCF)nn1 1635980849 1170851565 /nfs/dbraw/zinc/85/15/65/1170851565.db2.gz AGDBDYBIGZNALK-UHFFFAOYSA-N 0 0 197.213 0.874 10 0 ACAERN Cc1cc[nH]c1C(=O)Nn1ccnn1 1636059087 1170851668 /nfs/dbraw/zinc/85/16/68/1170851668.db2.gz CVUPNIYLIURPAR-UHFFFAOYSA-N 0 0 191.194 0.299 10 0 ACAERN CCN1CC[C@H]1C(=O)N1CCCCN1 1636062876 1170851951 /nfs/dbraw/zinc/85/19/51/1170851951.db2.gz JMTWYJFDBCRIKN-VIFPVBQESA-N 0 0 197.282 0.208 10 0 ACAERN C[C@@H]1CC(C)(C)CN1C(=O)CC(N)=O 1638145485 1170852472 /nfs/dbraw/zinc/85/24/72/1170852472.db2.gz GTIPXIXPIRDWLR-SSDOTTSWSA-N 0 0 198.266 0.509 10 0 ACAERN C=CC=CCC(=O)Nn1ccnn1 1637174527 1170852484 /nfs/dbraw/zinc/85/24/84/1170852484.db2.gz ZFYSJZCTUZDMBE-ARJAWSKDSA-N 0 0 178.195 0.481 10 0 ACAERN O=C(N[C@H]1CC12CC2)c1n[nH]cc1F 1638608385 1170852604 /nfs/dbraw/zinc/85/26/04/1170852604.db2.gz VEWWKWXZGZDAFW-LURJTMIESA-N 0 0 195.197 0.831 10 0 ACAERN CC(=O)NN1C[C@H]2CCC[C@H]2C1 1637895803 1170852785 /nfs/dbraw/zinc/85/27/85/1170852785.db2.gz CLQFEDPVKLLCFG-DTORHVGOSA-N 0 0 168.240 0.769 10 0 ACAERN O=C(c1cc(=O)[nH]cn1)N1CC=CC1 1638544175 1170852848 /nfs/dbraw/zinc/85/28/48/1170852848.db2.gz PELLEQVZKHGDAL-UHFFFAOYSA-N 0 0 191.190 0.194 10 0 ACAERN C/C=C/C=C\C(=O)Nc1nncn1C 1638300866 1170852895 /nfs/dbraw/zinc/85/28/95/1170852895.db2.gz FYBHEVSEHKLOMR-ICWBMWKASA-N 0 0 192.222 0.886 10 0 ACAERN COC(CNC(=O)C1=CCCC1)OC 1637705360 1170853020 /nfs/dbraw/zinc/85/30/20/1170853020.db2.gz ZQWOZYYEAHDPEA-UHFFFAOYSA-N 0 0 199.250 0.832 10 0 ACAERN CC/C=C/CNC(=O)CCNC(N)=O 1637620948 1170853111 /nfs/dbraw/zinc/85/31/11/1170853111.db2.gz YHZJKHZBCVMXKJ-ONEGZZNKSA-N 0 0 199.254 0.127 10 0 ACAERN CCO/C=C\C(=O)N[C@@]12COC[C@@H]1C2 1638514692 1170853199 /nfs/dbraw/zinc/85/31/99/1170853199.db2.gz BALUQSSBNFUXEP-KTHPOANWSA-N 0 0 197.234 0.442 10 0 ACAERN O=C(CCCF)N1CC(CO)C1 1637212907 1170853286 /nfs/dbraw/zinc/85/32/86/1170853286.db2.gz TZWZKMOABDSLJB-UHFFFAOYSA-N 0 0 175.203 0.187 10 0 ACAERN CSC=CC(=O)Nn1ccnn1 1637174363 1170853320 /nfs/dbraw/zinc/85/33/20/1170853320.db2.gz RMFHOIMWXRLAPI-GORDUTHDSA-N 0 0 184.224 0.225 10 0 ACAERN CC(=O)NN1C[C@H]2CCC[C@@H]2C1 1637895805 1170853217 /nfs/dbraw/zinc/85/32/17/1170853217.db2.gz CLQFEDPVKLLCFG-RKDXNWHRSA-N 0 0 168.240 0.769 10 0 ACAERN C=C=CCNC(=O)c1cn[nH]c1 1637463962 1170853485 /nfs/dbraw/zinc/85/34/85/1170853485.db2.gz BEPXBJCGOZMGJY-UHFFFAOYSA-N 0 0 163.180 0.481 10 0 ACAERN COC(=O)CC(=O)N[C@H](C)C(F)F 1637657098 1170853722 /nfs/dbraw/zinc/85/37/22/1170853722.db2.gz NNNMWXPLSKIAKN-SCSAIBSYSA-N 0 0 195.165 0.319 10 0 ACAERN O=C(N[C@@H]1CC12CC2)c1n[nH]cc1F 1638608386 1170853815 /nfs/dbraw/zinc/85/38/15/1170853815.db2.gz VEWWKWXZGZDAFW-ZCFIWIBFSA-N 0 0 195.197 0.831 10 0 ACAERN CCC1CN(C(=O)C2(C(N)=O)CC2)C1 1637460299 1170853940 /nfs/dbraw/zinc/85/39/40/1170853940.db2.gz ZJPRGPVHQZYLBU-UHFFFAOYSA-N 0 0 196.250 0.120 10 0 ACAERN C[C@H]1CC(C)(C)CN1C(=O)CC(N)=O 1638145487 1170854103 /nfs/dbraw/zinc/85/41/03/1170854103.db2.gz GTIPXIXPIRDWLR-ZETCQYMHSA-N 0 0 198.266 0.509 10 0 ACAERN NC(=O)OCCNC(=O)[C@H]1CC12CC2 1637475080 1170854291 /nfs/dbraw/zinc/85/42/91/1170854291.db2.gz KQOGIYQBLDFZRD-ZCFIWIBFSA-N 0 0 198.222 0.412 10 0 ACAERN CC(C(=O)N[C@H](C)C(N)=O)=C1CCC1 1638279761 1170854320 /nfs/dbraw/zinc/85/43/20/1170854320.db2.gz HVCHIXUSSKHZPV-SSDOTTSWSA-N 0 0 196.250 0.477 10 0 ACAERN CC/C=C\CNC(=O)CCNC(N)=O 1637620947 1170854709 /nfs/dbraw/zinc/85/47/09/1170854709.db2.gz YHZJKHZBCVMXKJ-ARJAWSKDSA-N 0 0 199.254 0.127 10 0 ACAERN C=C=CCNC(=O)Cn1ccnc1 1637467034 1170854720 /nfs/dbraw/zinc/85/47/20/1170854720.db2.gz MFVNAZLBJOGWQR-UHFFFAOYSA-N 0 0 177.207 0.340 10 0 ACAERN CC(=O)NN1C[C@@H]2CCC[C@H]2C1 1637895804 1170854817 /nfs/dbraw/zinc/85/48/17/1170854817.db2.gz CLQFEDPVKLLCFG-IUCAKERBSA-N 0 0 168.240 0.769 10 0 ACAERN CN(C)C(=O)/C=C/C(=O)NC1CCC1 1638658092 1170854927 /nfs/dbraw/zinc/85/49/27/1170854927.db2.gz YCCRRPGWCSGKNP-VOTSOKGWSA-N 0 0 196.250 0.300 10 0 ACAERN C/C=C/C=C/C(=O)Nc1nncn1C 1638300868 1170854940 /nfs/dbraw/zinc/85/49/40/1170854940.db2.gz FYBHEVSEHKLOMR-VNKDHWASSA-N 0 0 192.222 0.886 10 0 ACAERN NC(=O)OCCNC(=O)[C@@H]1CC12CC2 1637475079 1170855006 /nfs/dbraw/zinc/85/50/06/1170855006.db2.gz KQOGIYQBLDFZRD-LURJTMIESA-N 0 0 198.222 0.412 10 0 ACAERN C=CC=CCC(=O)Nn1ccnn1 1637174528 1170855096 /nfs/dbraw/zinc/85/50/96/1170855096.db2.gz ZFYSJZCTUZDMBE-ONEGZZNKSA-N 0 0 178.195 0.481 10 0 ACAERN CCO/C=C/C(=O)N[C@@]12COC[C@@H]1C2 1638514693 1170855168 /nfs/dbraw/zinc/85/51/68/1170855168.db2.gz BALUQSSBNFUXEP-PVXSWLFQSA-N 0 0 197.234 0.442 10 0 ACAERN COC(=O)CC(=O)N[C@@H](C)C(F)F 1637657097 1170855446 /nfs/dbraw/zinc/85/54/46/1170855446.db2.gz NNNMWXPLSKIAKN-BYPYZUCNSA-N 0 0 195.165 0.319 10 0 ACAERN Nc1nccnc1C(=O)N1CC=CC1 1637384304 1170855477 /nfs/dbraw/zinc/85/54/77/1170855477.db2.gz DJZJZGBBTJBLJV-UHFFFAOYSA-N 0 0 190.206 0.071 10 0 ACAERN CCNC(=O)CC(=O)NC1(CC)CC1 1637218280 1170855493 /nfs/dbraw/zinc/85/54/93/1170855493.db2.gz RFKJUCUGACOZQO-UHFFFAOYSA-N 0 0 198.266 0.571 10 0 ACAERN O=C(c1n[nH]cc1F)N1CC=CC1 1638544233 1170855585 /nfs/dbraw/zinc/85/55/85/1170855585.db2.gz RSJXYWCHSBWQPT-UHFFFAOYSA-N 0 0 181.170 0.561 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H](C)C(F)F 1638793540 1170855978 /nfs/dbraw/zinc/85/59/78/1170855978.db2.gz JSPNPXQPMZVYQH-NTSWFWBYSA-N 0 0 195.209 0.773 10 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1643349251 1170871691 /nfs/dbraw/zinc/87/16/91/1170871691.db2.gz WVRWATYPTOCXLF-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN C[C@@H]1CC(=O)NN1CC[C@@H]1CCOC1 1643348474 1170871856 /nfs/dbraw/zinc/87/18/56/1170871856.db2.gz OCTYFPFSWBQRLE-RKDXNWHRSA-N 0 0 198.266 0.538 10 0 ACAERN CCCONC(=O)CCCCCO 1643651676 1170871868 /nfs/dbraw/zinc/87/18/68/1170871868.db2.gz QWPHVWAMUBOQJD-UHFFFAOYSA-N 0 0 189.255 0.997 10 0 ACAERN C[C@H]1CC(=O)NN1CC1CCC1 1643349456 1170872255 /nfs/dbraw/zinc/87/22/55/1170872255.db2.gz ZQLPJJIRTKBHHT-ZETCQYMHSA-N 0 0 168.240 0.912 10 0 ACAERN C[C@@H]1CC(=O)NN1Cc1cnns1 1643348425 1170872284 /nfs/dbraw/zinc/87/22/84/1170872284.db2.gz NCMLRZRKSOHTTC-RXMQYKEDSA-N 0 0 198.251 0.164 10 0 ACAERN NC(=O)CCC(=O)Nc1ccsn1 1643375906 1170872375 /nfs/dbraw/zinc/87/23/75/1170872375.db2.gz GHESXXJZGFFCLB-UHFFFAOYSA-N 0 0 199.235 0.347 10 0 ACAERN C[C@H]1CC(=O)NN1CC[C@H]1CCOC1 1643348473 1170872421 /nfs/dbraw/zinc/87/24/21/1170872421.db2.gz OCTYFPFSWBQRLE-IUCAKERBSA-N 0 0 198.266 0.538 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1644991072 1170877263 /nfs/dbraw/zinc/87/72/63/1170877263.db2.gz LKTDLVCHADWEGJ-UHFFFAOYSA-N 0 0 198.222 0.935 10 0 ACAERN Cc1nnc(CN(C)[C@@H]2CCOC2)o1 1647473367 1170877568 /nfs/dbraw/zinc/87/75/68/1170877568.db2.gz KIJAKKXZLZCXQF-MRVPVSSYSA-N 0 0 197.238 0.599 10 0 ACAERN C[C@H]1CC(=O)NN1Cc1nncs1 1646070994 1170877737 /nfs/dbraw/zinc/87/77/37/1170877737.db2.gz LWQDJIVNKBEISC-YFKPBYRVSA-N 0 0 198.251 0.164 10 0 ACAERN C[C@@H]1CC(=O)NN1Cc1ccns1 1646072245 1170878508 /nfs/dbraw/zinc/87/85/08/1170878508.db2.gz VSMMBHLBUFJADF-ZCFIWIBFSA-N 0 0 197.263 0.769 10 0 ACAERN C[C@@H]1CC(=O)NN1Cc1ccno1 1646076042 1170879148 /nfs/dbraw/zinc/87/91/48/1170879148.db2.gz RKPTZWLMKWNYHV-ZCFIWIBFSA-N 0 0 181.195 0.300 10 0 ACAERN C[C@H]1CC(=O)NN1Cc1ccno1 1646076041 1170879506 /nfs/dbraw/zinc/87/95/06/1170879506.db2.gz RKPTZWLMKWNYHV-LURJTMIESA-N 0 0 181.195 0.300 10 0 ACAERN CS(=O)(=O)CCN1CC[C@@H](F)C1 1645776145 1170879792 /nfs/dbraw/zinc/87/97/92/1170879792.db2.gz GYHAJHCPHRMMJL-SSDOTTSWSA-N 0 0 195.259 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/nfs/dbraw/zinc/88/14/84/1170881484.db2.gz KIJAKKXZLZCXQF-QMMMGPOBSA-N 0 0 197.238 0.599 10 0 ACAERN Cc1nonc1CN1NC(=O)C[C@H]1C 1646075802 1170881529 /nfs/dbraw/zinc/88/15/29/1170881529.db2.gz KVUQHWZAAAKDSA-RXMQYKEDSA-N 0 0 196.210 0.003 10 0 ACAERN C/C=C(\C)C(=O)N1CC(N(C)OC)C1 1645573389 1170882070 /nfs/dbraw/zinc/88/20/70/1170882070.db2.gz QNGOMZZGUMPAHO-VMPITWQZSA-N 0 0 198.266 0.657 10 0 ACAERN Cc1noc(CN2NC(=O)C[C@@H]2C)n1 1646070757 1170882491 /nfs/dbraw/zinc/88/24/91/1170882491.db2.gz KVXCCTBGGQLIJU-YFKPBYRVSA-N 0 0 196.210 0.003 10 0 ACAERN CCN(OC)C(=O)c1ccc(O)cn1 1645885583 1170882884 /nfs/dbraw/zinc/88/28/84/1170882884.db2.gz UWZOPCBGRAEWBY-UHFFFAOYSA-N 0 0 196.206 0.811 10 0 ACAERN CCON(CC)C[C@@H](O)C(C)(C)O 1648077444 1170883892 /nfs/dbraw/zinc/88/38/92/1170883892.db2.gz ZOMWMVINJFIOLS-MRVPVSSYSA-N 0 0 191.271 0.392 10 0 ACAERN CCON(CC)C[C@H](O)C(C)(C)O 1648077445 1170884330 /nfs/dbraw/zinc/88/43/30/1170884330.db2.gz ZOMWMVINJFIOLS-QMMMGPOBSA-N 0 0 191.271 0.392 10 0 ACAERN COCC(=O)NN1C[C@H]2CCC[C@@H]2C1 1648285898 1170884341 /nfs/dbraw/zinc/88/43/41/1170884341.db2.gz PLHHMATUFGCTHQ-RKDXNWHRSA-N 0 0 198.266 0.396 10 0 ACAERN COCC(=O)NN1C[C@@H]2CCC[C@H]2C1 1648285897 1170885232 /nfs/dbraw/zinc/88/52/32/1170885232.db2.gz PLHHMATUFGCTHQ-IUCAKERBSA-N 0 0 198.266 0.396 10 0 ACAERN CON(CCO)Cc1ccc(C)o1 1648378624 1170885338 /nfs/dbraw/zinc/88/53/38/1170885338.db2.gz BPVDVYMEHSHQHI-UHFFFAOYSA-N 0 0 185.223 0.944 10 0 ACAERN COCC(=O)NN1C[C@H]2CCC[C@H]2C1 1648285896 1170885802 /nfs/dbraw/zinc/88/58/02/1170885802.db2.gz PLHHMATUFGCTHQ-DTORHVGOSA-N 0 0 198.266 0.396 10 0 ACAERN C[C@H]1CCC(=O)CN1CC1=NOCC1 1648512307 1170885881 /nfs/dbraw/zinc/88/58/81/1170885881.db2.gz ARDIJPBSHAUQOW-QMMMGPOBSA-N 0 0 196.250 0.816 10 0 ACAERN C[C@@H]1C(=O)CCCN1CC1=NOCC1 1648509229 1170886104 /nfs/dbraw/zinc/88/61/04/1170886104.db2.gz BMQLHHADCLHJHD-MRVPVSSYSA-N 0 0 196.250 0.816 10 0 ACAERN C/C=C/C(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1648260994 1170886247 /nfs/dbraw/zinc/88/62/47/1170886247.db2.gz HFSOGYPHGKQZJQ-NSVNRLROSA-N 0 0 181.235 0.999 10 0 ACAERN C/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1648260993 1170886280 /nfs/dbraw/zinc/88/62/80/1170886280.db2.gz HFSOGYPHGKQZJQ-FUXQNIRESA-N 0 0 181.235 0.999 10 0 ACAERN CCCC(=O)N[C@@H](CO)C(F)(F)F 1648313767 1170886538 /nfs/dbraw/zinc/88/65/38/1170886538.db2.gz WVGIMHSHRRLITO-YFKPBYRVSA-N 0 0 199.172 0.826 10 0 ACAERN C[C@@H]1CCC(=O)CN1CC1=NOCC1 1648512305 1170887246 /nfs/dbraw/zinc/88/72/46/1170887246.db2.gz ARDIJPBSHAUQOW-MRVPVSSYSA-N 0 0 196.250 0.816 10 0 ACAERN C[C@H]1C(=O)CCCN1CC1=NOCC1 1648509230 1170887569 /nfs/dbraw/zinc/88/75/69/1170887569.db2.gz BMQLHHADCLHJHD-QMMMGPOBSA-N 0 0 196.250 0.816 10 0 ACAERN CCC(=O)N[C@@H](CC)[C@H](O)C(F)F 1651059029 1170888181 /nfs/dbraw/zinc/88/81/81/1170888181.db2.gz NTEQNIWWRGSTQJ-FSPLSTOPSA-N 0 0 195.209 0.917 10 0 ACAERN CCC(=O)N[C@H](CC)[C@H](O)C(F)F 1651059031 1170888284 /nfs/dbraw/zinc/88/82/84/1170888284.db2.gz NTEQNIWWRGSTQJ-VDTYLAMSSA-N 0 0 195.209 0.917 10 0 ACAERN Nc1nnc(CNc2nccs2)o1 1651049764 1170888364 /nfs/dbraw/zinc/88/83/64/1170888364.db2.gz APMJOGRGMLLTLH-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN C=C/C=C/CC(=O)N1CC=C[C@@H]1CO 1650964514 1170889126 /nfs/dbraw/zinc/88/91/26/1170889126.db2.gz CXSNOXLBHWIVIO-HMDXOVGESA-N 0 0 193.246 0.878 10 0 ACAERN Cn1ccnc1CNC(CF)CF 1651120444 1170889456 /nfs/dbraw/zinc/88/94/56/1170889456.db2.gz ZOASPGSRUDDTOV-UHFFFAOYSA-N 0 0 189.209 0.817 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H]([S@@](C)=O)C1 1649100624 1170889508 /nfs/dbraw/zinc/88/95/08/1170889508.db2.gz JAJMEXHDJNTLAY-DNSOKLHBSA-N 0 0 189.280 0.422 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H]([S@](C)=O)C1 1649100628 1170889572 /nfs/dbraw/zinc/88/95/72/1170889572.db2.gz JAJMEXHDJNTLAY-LWINAJNOSA-N 0 0 189.280 0.422 10 0 ACAERN C=C/C=C\CC(=O)N1CC=C[C@H]1CO 1650964516 1170889599 /nfs/dbraw/zinc/88/95/99/1170889599.db2.gz CXSNOXLBHWIVIO-XOULXFPDSA-N 0 0 193.246 0.878 10 0 ACAERN CCC(=O)N[C@H](CC)[C@@H](O)C(F)F 1651059030 1170889640 /nfs/dbraw/zinc/88/96/40/1170889640.db2.gz NTEQNIWWRGSTQJ-IYSWYEEDSA-N 0 0 195.209 0.917 10 0 ACAERN C=C/C=C/CC(=O)N1CC=C[C@H]1CO 1650964513 1170889778 /nfs/dbraw/zinc/88/97/78/1170889778.db2.gz CXSNOXLBHWIVIO-FSIBCCDJSA-N 0 0 193.246 0.878 10 0 ACAERN CCC(=O)N[C@@H](CC)[C@@H](O)C(F)F 1651059028 1170889946 /nfs/dbraw/zinc/88/99/46/1170889946.db2.gz NTEQNIWWRGSTQJ-CAHLUQPWSA-N 0 0 195.209 0.917 10 0 ACAERN C=C/C=C\CC(=O)N1CC=C[C@@H]1CO 1650964515 1170890111 /nfs/dbraw/zinc/89/01/11/1170890111.db2.gz CXSNOXLBHWIVIO-UMBAGQNISA-N 0 0 193.246 0.878 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H]([S@](C)=O)C1 1649100646 1170890731 /nfs/dbraw/zinc/89/07/31/1170890731.db2.gz JAJMEXHDJNTLAY-RWYTXXIDSA-N 0 0 189.280 0.422 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H]([S@@](C)=O)C1 1649100632 1170890764 /nfs/dbraw/zinc/89/07/64/1170890764.db2.gz JAJMEXHDJNTLAY-RGNHYFCHSA-N 0 0 189.280 0.422 10 0 ACAERN C[C@H]1[C@@H](O)CCN1c1nccnc1F 1651067546 1170890917 /nfs/dbraw/zinc/89/09/17/1170890917.db2.gz 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/nfs/dbraw/zinc/89/34/93/1170893493.db2.gz WXQCGZKONGGNLK-UHFFFAOYSA-N 0 0 183.230 0.882 10 0 ACAERN O=C(Cn1cncc(F)c1=O)C1CC1 1651989243 1170893697 /nfs/dbraw/zinc/89/36/97/1170893697.db2.gz QHQOXRSBIHFEGH-UHFFFAOYSA-N 0 0 196.181 0.362 10 0 ACAERN Cn1cnc2c(Cl)nccc2c1=O 1652030328 1170894186 /nfs/dbraw/zinc/89/41/86/1170894186.db2.gz JUEVNNQCPYGGGR-UHFFFAOYSA-N 0 0 195.609 0.982 10 0 ACAERN c1cncc(CNc2c[nH]nn2)c1 1651655227 1170894921 /nfs/dbraw/zinc/89/49/21/1170894921.db2.gz CJBXLKIMYBKFNA-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN c1[nH]nnc1NC[C@H]1CCCOC1 1651658298 1170895044 /nfs/dbraw/zinc/89/50/44/1170895044.db2.gz FTMWGIAHCHNUOL-SSDOTTSWSA-N 0 0 182.227 0.643 10 0 ACAERN CO[C@H](C)CN[C@@H](C)c1ncnn1C 1652339881 1170896614 /nfs/dbraw/zinc/89/66/14/1170896614.db2.gz CDKUMPHSTKCRCR-SFYZADRCSA-N 0 0 198.270 0.501 10 0 ACAERN CCO/C=C\C(=O)N(CC)OC 1652222185 1170896952 /nfs/dbraw/zinc/89/69/52/1170896952.db2.gz NFUUIFIKPHJGLZ-SREVYHEPSA-N 0 0 173.212 0.947 10 0 ACAERN CO[C@@H](C)CN[C@@H](C)c1ncnn1C 1652339882 1170897498 /nfs/dbraw/zinc/89/74/98/1170897498.db2.gz CDKUMPHSTKCRCR-YUMQZZPRSA-N 0 0 198.270 0.501 10 0 ACAERN CC[N@H+](CCO)CC1=NOCC1 1652442038 1170897583 /nfs/dbraw/zinc/89/75/83/1170897583.db2.gz DBVASKDQKPURDF-UHFFFAOYSA-N 0 0 172.228 0.077 10 0 ACAERN CCO/C=C/C(=O)N(CC)OC 1652222186 1170898157 /nfs/dbraw/zinc/89/81/57/1170898157.db2.gz NFUUIFIKPHJGLZ-VOTSOKGWSA-N 0 0 173.212 0.947 10 0 ACAERN CO[C@H](C)CN[C@H](C)c1ncnn1C 1652339878 1170898382 /nfs/dbraw/zinc/89/83/82/1170898382.db2.gz CDKUMPHSTKCRCR-HTQZYQBOSA-N 0 0 198.270 0.501 10 0 ACAERN CC(=O)N(C)CCc1ncon1 1652572942 1170899028 /nfs/dbraw/zinc/89/90/28/1170899028.db2.gz IKYRGLXGTZCLIB-UHFFFAOYSA-N 0 0 169.184 0.090 10 0 ACAERN CN(CC1=NOCC1)Cc1ccon1 1652546432 1170899517 /nfs/dbraw/zinc/89/95/17/1170899517.db2.gz FIGPLTMESLFQRG-UHFFFAOYSA-N 0 0 195.222 0.883 10 0 ACAERN CO[C@@H](C)CN[C@H](C)c1ncnn1C 1652339880 1170900062 /nfs/dbraw/zinc/90/00/62/1170900062.db2.gz CDKUMPHSTKCRCR-JGVFFNPUSA-N 0 0 198.270 0.501 10 0 ACAERN Fc1cccc(Cn2ccnn2)n1 1652830204 1170901048 /nfs/dbraw/zinc/90/10/48/1170901048.db2.gz MBIQABRHJILZTQ-UHFFFAOYSA-N 0 0 178.170 0.861 10 0 ACAERN CCC(=O)NC(C)(C)c1ncon1 1652755673 1170903235 /nfs/dbraw/zinc/90/32/35/1170903235.db2.gz TXAJYYPBFZBZTN-UHFFFAOYSA-N 0 0 183.211 0.831 10 0 ACAERN CCn1nc(C)c(Cn2ccnn2)n1 1652830193 1170903364 /nfs/dbraw/zinc/90/33/64/1170903364.db2.gz LFSMVRCVUAYMIX-UHFFFAOYSA-N 0 0 192.226 0.246 10 0 ACAERN CC(C)C(=O)N[C@@H](CO)C(F)(F)F 1653233041 1170904126 /nfs/dbraw/zinc/90/41/26/1170904126.db2.gz FTOQMFIFIYWUSS-YFKPBYRVSA-N 0 0 199.172 0.682 10 0 ACAERN CC(=O)COc1cn(C)nc1C(C)=O 1653138249 1170905697 /nfs/dbraw/zinc/90/56/97/1170905697.db2.gz SRUMARXZGOURID-UHFFFAOYSA-N 0 0 196.206 0.591 10 0 ACAERN CCC(=O)CSc1ncnc(N)n1 1653134132 1170907202 /nfs/dbraw/zinc/90/72/02/1170907202.db2.gz BNXOFEWSJGRQAN-UHFFFAOYSA-N 0 0 198.251 0.525 10 0 ACAERN CC[N@H+](CCOC)CC1=NOCC1 1653562547 1170909467 /nfs/dbraw/zinc/90/94/67/1170909467.db2.gz YGLMNOKPODYPHZ-UHFFFAOYSA-N 0 0 186.255 0.731 10 0 ACAERN Cc1nocc1C[N@H+]1CC[C@H](O)[C@@H]1C 1653619373 1170910228 /nfs/dbraw/zinc/91/02/28/1170910228.db2.gz RLWDTVIDRKWYMG-WPRPVWTQSA-N 0 0 196.250 0.938 10 0 ACAERN CS(=O)(=O)CCN1CC[C@H](F)C1 1653655305 1170910554 /nfs/dbraw/zinc/91/05/54/1170910554.db2.gz GYHAJHCPHRMMJL-ZETCQYMHSA-N 0 0 195.259 0.075 10 0 ACAERN CC(C)(O)[C@@H](O)Cn1ccnc1 1653608519 1170910670 /nfs/dbraw/zinc/91/06/70/1170910670.db2.gz YNANJCAQAILFOF-ZETCQYMHSA-N 0 0 170.212 0.015 10 0 ACAERN CC(C)(O)[C@H](O)Cn1ccnc1 1653608518 1170910692 /nfs/dbraw/zinc/91/06/92/1170910692.db2.gz YNANJCAQAILFOF-SSDOTTSWSA-N 0 0 170.212 0.015 10 0 ACAERN CC(C)N(CC1=NOCC1)C1COC1 1653694717 1170911752 /nfs/dbraw/zinc/91/17/52/1170911752.db2.gz VFLAGRZQPSCUIJ-UHFFFAOYSA-N 0 0 198.266 0.872 10 0 ACAERN COC(=O)CN1CC[C@@]12CCOC2 1653931601 1170913826 /nfs/dbraw/zinc/91/38/26/1170913826.db2.gz QZKQBBBTXPTQIO-VIFPVBQESA-N 0 0 185.223 0.024 10 0 ACAERN 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10 0 ACAERN CC(=O)N[C@H](C)CNC(=O)[C@H]1C[C@@H]1C 1737578983 1170975653 /nfs/dbraw/zinc/97/56/53/1170975653.db2.gz WHQMCUUHCVCBBY-OOZYFLPDSA-N 0 0 198.266 0.283 10 0 ACAERN C/C=C(/C)C(=O)N[C@@H](C)CNC(C)=O 1738586107 1170975681 /nfs/dbraw/zinc/97/56/81/1170975681.db2.gz OXHGXZQMZYDDJF-TVSKSKRASA-N 0 0 198.266 0.593 10 0 ACAERN C/C=C(\C)C(=O)N[C@@H](C)CNC(C)=O 1738586106 1170976144 /nfs/dbraw/zinc/97/61/44/1170976144.db2.gz OXHGXZQMZYDDJF-IVGLGHLBSA-N 0 0 198.266 0.593 10 0 ACAERN CC(=O)N(C)CCNC(=O)[C@@H]1C[C@H]1C 1737705973 1170976171 /nfs/dbraw/zinc/97/61/71/1170976171.db2.gz QLYKGLHGYLFXQJ-VXNVDRBHSA-N 0 0 198.266 0.237 10 0 ACAERN CC(=O)N[C@@H](C)CNC(=O)[C@H]1C[C@@H]1C 1737578984 1170976616 /nfs/dbraw/zinc/97/66/16/1170976616.db2.gz WHQMCUUHCVCBBY-ZKWXMUAHSA-N 0 0 198.266 0.283 10 0 ACAERN CC(=O)N(C)CCNC(=O)[C@H]1C[C@H]1C 1737705971 1170976917 /nfs/dbraw/zinc/97/69/17/1170976917.db2.gz QLYKGLHGYLFXQJ-APPZFPTMSA-N 0 0 198.266 0.237 10 0 ACAERN CC(=O)NCCC[C@@H](C)NC(C)=O 1735004431 1170977155 /nfs/dbraw/zinc/97/71/55/1170977155.db2.gz BRDVSTIZRINCMY-SSDOTTSWSA-N 0 0 186.255 0.427 10 0 ACAERN CC(=O)NCCNC(=O)[C@@H]1CC12CC2 1757895126 1170978549 /nfs/dbraw/zinc/97/85/49/1170978549.db2.gz RUXVGSDHRRXMNI-QMMMGPOBSA-N 0 0 196.250 0.039 10 0 ACAERN CC(=O)NCCNC(=O)[C@H]1CC12CC2 1757895125 1170978933 /nfs/dbraw/zinc/97/89/33/1170978933.db2.gz RUXVGSDHRRXMNI-MRVPVSSYSA-N 0 0 196.250 0.039 10 0 ACAERN CCCC(=O)N(C)C1CN(C(C)=O)C1 1759944066 1170979027 /nfs/dbraw/zinc/97/90/27/1170979027.db2.gz KDTZTMIHNFRLPA-UHFFFAOYSA-N 0 0 198.266 0.476 10 0 ACAERN CCC(=O)NCCNC(=O)C1(C)CC1 1757893359 1170979132 /nfs/dbraw/zinc/97/91/32/1170979132.db2.gz WEKWFEZYUPXFMM-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN CC(=O)NCCCN(C)C(=O)C1CC1 1758322358 1170979165 /nfs/dbraw/zinc/97/91/65/1170979165.db2.gz TYVLQDKOQKZENN-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN CC(C)NC(=O)c1ccnc(CN)n1 213785852 571672844 /nfs/dbraw/zinc/67/28/44/571672844.db2.gz LXSFQQKIMXXWHM-UHFFFAOYSA-N 0 0 194.238 0.074 10 0 ACAERN CC(=O)N1CC[C@@H]([C@H](C)CO)C1 213865137 571679113 /nfs/dbraw/zinc/67/91/13/571679113.db2.gz AJLKMOBASSNJMZ-VXNVDRBHSA-N 0 0 171.240 0.483 10 0 ACAERN CC(=O)Nc1c2c(nn1C)CNCC2 213787143 571672256 /nfs/dbraw/zinc/67/22/56/571672256.db2.gz LSVGSYWVYNKRRS-UHFFFAOYSA-N 0 0 194.238 0.024 10 0 ACAERN CCC(=O)N1CCc2[nH]nc(N)c2C1 213786144 571672326 /nfs/dbraw/zinc/67/23/26/571672326.db2.gz SYEWODPMHYJZRQ-UHFFFAOYSA-N 0 0 194.238 0.287 10 0 ACAERN OC[C@H](O)CCC1(O)CCCCC1 34568151 571672348 /nfs/dbraw/zinc/67/23/48/571672348.db2.gz APZGUEZRXDHVOQ-SECBINFHSA-N 0 0 188.267 0.815 10 0 ACAERN C/C=C\C(=O)N1CC[C@H](C)[C@@H](O)C1 379286600 571672360 /nfs/dbraw/zinc/67/23/60/571672360.db2.gz ODPNZHHNGOJWEC-HIYAPSCVSA-N 0 0 183.251 0.792 10 0 ACAERN C[C@@H](O)CN(C)c1ncccc1C=O 235219692 571672450 /nfs/dbraw/zinc/67/24/50/571672450.db2.gz FGCNZYRQVXHTBC-MRVPVSSYSA-N 0 0 194.234 0.711 10 0 ACAERN C/C=C/COc1ccc(CO)nn1 51174146 571672470 /nfs/dbraw/zinc/67/24/70/571672470.db2.gz JBQJAPLPVUTXIP-NSCUHMNNSA-N 0 0 180.207 0.924 10 0 ACAERN CN1C(=O)NCC1(C)C 58293 571672485 /nfs/dbraw/zinc/67/24/85/571672485.db2.gz LFTBDHQKURCNMK-UHFFFAOYSA-N 0 0 128.175 0.420 10 0 ACAERN Cc1nnc(CNC(C)(C)[C@@H](C)O)o1 235220351 571672550 /nfs/dbraw/zinc/67/25/50/571672550.db2.gz LARDCZOFKKEFEM-ZCFIWIBFSA-N 0 0 199.254 0.627 10 0 ACAERN OC[C@@H](O)CCC1(O)CCCCC1 34568149 571672585 /nfs/dbraw/zinc/67/25/85/571672585.db2.gz APZGUEZRXDHVOQ-VIFPVBQESA-N 0 0 188.267 0.815 10 0 ACAERN CCC(=O)N1Cc2nn(C)c(N)c2C1 213786235 571672616 /nfs/dbraw/zinc/67/26/16/571672616.db2.gz ABEWFMOQMLTKJP-UHFFFAOYSA-N 0 0 194.238 0.255 10 0 ACAERN O=C1CCCN1CCCCCO 51020202 571672688 /nfs/dbraw/zinc/67/26/88/571672688.db2.gz XTBWGPZBRPCECM-UHFFFAOYSA-N 0 0 171.240 0.771 10 0 ACAERN C[N@H+](C[C@H]1CC[C@H](C(=O)[O-])O1)C1CC1 51395245 571672721 /nfs/dbraw/zinc/67/27/21/571672721.db2.gz KJUGLGLXUGTTMY-RKDXNWHRSA-N 0 0 199.250 0.713 10 0 ACAERN C[C@@H]1CCC(=O)C[C@@H]1[C@H]([NH3+])C(=O)[O-] 725355847 571672971 /nfs/dbraw/zinc/67/29/71/571672971.db2.gz PVJXMCSZDSPEOM-DTLFHODZSA-N 0 0 185.223 0.404 10 0 ACAERN Cc1nc(F)c(CO)c(CO)c1O 38189523 571672997 /nfs/dbraw/zinc/67/29/97/571672997.db2.gz IDPINNAOTHGQQW-UHFFFAOYSA-N 0 0 187.170 0.219 10 0 ACAERN CC1=C2C(=O)OCC[C@@H]2[C@H](O)C1 138746436 571673086 /nfs/dbraw/zinc/67/30/86/571673086.db2.gz SZDUUCCXZRJZRL-RNFRBKRXSA-N 0 0 168.192 0.631 10 0 ACAERN CC[N@H+](C)C[C@H]1CC[C@H](C(=O)[O-])O1 51395241 571673188 /nfs/dbraw/zinc/67/31/88/571673188.db2.gz GWUDMZJVTNOECY-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H](O)CNC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 213793139 571673218 /nfs/dbraw/zinc/67/32/18/571673218.db2.gz DSSCHPWPMLCVBM-JXUBOQSCSA-N 0 0 195.262 0.696 10 0 ACAERN CC(C)CC[C@H](O)CS(C)(=O)=O 53787506 571677131 /nfs/dbraw/zinc/67/71/31/571677131.db2.gz IYWKSVCWXSIQMG-QMMMGPOBSA-N 0 0 194.296 0.828 10 0 ACAERN CC(C)C(=O)N1Cc2[nH]nc(N)c2C1 213786321 571673574 /nfs/dbraw/zinc/67/35/74/571673574.db2.gz ZZZPRNDDWYCQGB-UHFFFAOYSA-N 0 0 194.238 0.490 10 0 ACAERN Nc1cc(C=O)c2c(c1O)OCCO2 213821068 571673602 /nfs/dbraw/zinc/67/36/02/571673602.db2.gz OACKAFDFPJGTGP-UHFFFAOYSA-N 0 0 195.174 0.558 10 0 ACAERN CC/C=C\C(=O)N[C@@H](CC)CO 213812130 571673670 /nfs/dbraw/zinc/67/36/70/571673670.db2.gz JFCHUNWWHVSYHN-SLGIHZDVSA-N 0 0 171.240 0.840 10 0 ACAERN CCC(=O)N1CCc2noc(N)c2C1 213838348 571674782 /nfs/dbraw/zinc/67/47/82/571674782.db2.gz NAYGJNZIWUXARD-UHFFFAOYSA-N 0 0 195.222 0.552 10 0 ACAERN C[C@H](O)CNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 213793076 571673787 /nfs/dbraw/zinc/67/37/87/571673787.db2.gz DSSCHPWPMLCVBM-QCLAVDOMSA-N 0 0 195.262 0.696 10 0 ACAERN Cc1nc(CNC(C)(C)[C@@H](C)O)no1 235220443 571673841 /nfs/dbraw/zinc/67/38/41/571673841.db2.gz HBOMCOVOKGQQOQ-ZCFIWIBFSA-N 0 0 199.254 0.627 10 0 ACAERN C/C=C\C(=O)N1CC[C@H](C)[C@H](O)C1 379286601 571673858 /nfs/dbraw/zinc/67/38/58/571673858.db2.gz ODPNZHHNGOJWEC-HNRDENNGSA-N 0 0 183.251 0.792 10 0 ACAERN O=C1OCCN1CCCCCO 51020236 571673981 /nfs/dbraw/zinc/67/39/81/571673981.db2.gz NSGUNBFEQDJHBV-UHFFFAOYSA-N 0 0 173.212 0.601 10 0 ACAERN [O-][n+]1cc(-c2ccccc2)no1 53712 571673974 /nfs/dbraw/zinc/67/39/74/571673974.db2.gz CXXOBWMLGSUBRU-UHFFFAOYSA-N 0 0 162.148 0.975 10 0 ACAERN OCc1nnsc1Br 213819166 571674052 /nfs/dbraw/zinc/67/40/52/571674052.db2.gz DJOKZGJRUMQYMC-UHFFFAOYSA-N 0 0 195.041 0.793 10 0 ACAERN C[C@H](N)C(=O)c1nnn2c1CCCC2 213786420 571674187 /nfs/dbraw/zinc/67/41/87/571674187.db2.gz VUGDMDGZMUKQLC-LURJTMIESA-N 0 0 194.238 0.144 10 0 ACAERN O=C1CCC(=O)N1CCCCCO 51020197 571674407 /nfs/dbraw/zinc/67/44/07/571674407.db2.gz CBZGWLWLGZXSNM-UHFFFAOYSA-N 0 0 185.223 0.298 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CCCNC1=O 213863758 571677672 /nfs/dbraw/zinc/67/76/72/571677672.db2.gz DXRALJTWPFBLLF-HTQZYQBOSA-N 0 0 171.240 0.530 10 0 ACAERN C[C@H]1CC(=O)N(CCCCCO)C1=O 51020269 571674449 /nfs/dbraw/zinc/67/44/49/571674449.db2.gz SMYAEDDLZQHHQC-QMMMGPOBSA-N 0 0 199.250 0.544 10 0 ACAERN Nc1ncccc1[C@H](C[NH3+])CC(=O)[O-] 213839839 571674875 /nfs/dbraw/zinc/67/48/75/571674875.db2.gz BYUWXEGMARKVGB-LURJTMIESA-N 0 0 195.222 0.181 10 0 ACAERN CCC(=O)N1CCc2c(N)noc2C1 213838523 571674886 /nfs/dbraw/zinc/67/48/86/571674886.db2.gz RLZPHKRDVNYGLV-UHFFFAOYSA-N 0 0 195.222 0.552 10 0 ACAERN CC(C)[NH2+]Cc1ncc(C(=O)[O-])cn1 213839959 571674901 /nfs/dbraw/zinc/67/49/01/571674901.db2.gz IXPAJFVWSKTZRK-UHFFFAOYSA-N 0 0 195.222 0.673 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1[nH]nc2c1CCCC2 213838825 571674919 /nfs/dbraw/zinc/67/49/19/571674919.db2.gz UXDLMWLQBIPTFT-ZETCQYMHSA-N 0 0 195.222 0.373 10 0 ACAERN CCOc1cccc(O)c1C(=O)CN 213830978 571675054 /nfs/dbraw/zinc/67/50/54/571675054.db2.gz FLMSNMFCTQDHOS-UHFFFAOYSA-N 0 0 195.218 0.932 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])c1[nH]nc2c1CCC2 213839262 571675078 /nfs/dbraw/zinc/67/50/78/571675078.db2.gz NCEGNRXZQPLQPF-ZCFIWIBFSA-N 0 0 195.222 0.025 10 0 ACAERN C[C@H]1CC(=O)NN1c1ccccc1N 21967308 571675137 /nfs/dbraw/zinc/67/51/37/571675137.db2.gz RVSCFTIEMLHCML-ZETCQYMHSA-N 0 0 191.234 0.899 10 0 ACAERN CC(C)N1C(=O)CC[C@@H]1[C@@H](C)O 213861810 571677684 /nfs/dbraw/zinc/67/76/84/571677684.db2.gz JTTUXHIZEBBQSV-HTQZYQBOSA-N 0 0 171.240 0.767 10 0 ACAERN C[C@H](F)CCOC(=O)C1COC1 393377415 571677687 /nfs/dbraw/zinc/67/76/87/571677687.db2.gz XICZRVYUZMTVSP-LURJTMIESA-N 0 0 176.187 0.924 10 0 ACAERN CCC[NH2+]CCCC(=O)[O-] 21951499 571675317 /nfs/dbraw/zinc/67/53/17/571675317.db2.gz AMLYYOLAQDRQED-UHFFFAOYSA-N 0 0 145.202 0.851 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1[nH]nc2c1CCCC2 213838885 571675365 /nfs/dbraw/zinc/67/53/65/571675365.db2.gz UXDLMWLQBIPTFT-SSDOTTSWSA-N 0 0 195.222 0.373 10 0 ACAERN CN1CCO[C@H](C(=O)C(F)(F)F)C1 687715151 571675376 /nfs/dbraw/zinc/67/53/76/571675376.db2.gz XXHHQLFLHQVBDD-YFKPBYRVSA-N 0 0 197.156 0.448 10 0 ACAERN C[C@@H](N)C(=O)c1cnn2c1OCCC2 213839579 571675521 /nfs/dbraw/zinc/67/55/21/571675521.db2.gz QZSHAFMNGMVZSW-ZCFIWIBFSA-N 0 0 195.222 0.196 10 0 ACAERN Cc1cc([C@@H](C[NH3+])C(=O)[O-])ccc1O 213831374 571675647 /nfs/dbraw/zinc/67/56/47/571675647.db2.gz COFOQGYADFVZCQ-MRVPVSSYSA-N 0 0 195.218 0.828 10 0 ACAERN COc1cc(C)c(O)c(C(=O)CN)c1 213830285 571675705 /nfs/dbraw/zinc/67/57/05/571675705.db2.gz HISUDRKIUNBJJU-UHFFFAOYSA-N 0 0 195.218 0.851 10 0 ACAERN C[C@@H](F)CCOC(=O)C1COC1 393377416 571675738 /nfs/dbraw/zinc/67/57/38/571675738.db2.gz XICZRVYUZMTVSP-ZCFIWIBFSA-N 0 0 176.187 0.924 10 0 ACAERN COc1c(C)ccc(C(=O)CN)c1O 213831284 571675795 /nfs/dbraw/zinc/67/57/95/571675795.db2.gz HSMGBTRJRLHLFF-UHFFFAOYSA-N 0 0 195.218 0.851 10 0 ACAERN CO[C@H](C)C(OC)(OC)OC 113198795 571675799 /nfs/dbraw/zinc/67/57/99/571675799.db2.gz RKZYUIVAVJZKOI-ZCFIWIBFSA-N 0 0 164.201 0.614 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1CC[C@H](CO)C1 51887259 571675845 /nfs/dbraw/zinc/67/58/45/571675845.db2.gz MWXYDISGZZIANM-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN Nc1ncccc1[C@@H](C[NH3+])CC(=O)[O-] 213839882 571675862 /nfs/dbraw/zinc/67/58/62/571675862.db2.gz BYUWXEGMARKVGB-ZCFIWIBFSA-N 0 0 195.222 0.181 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1[nH]nc2c1CCC2 213839316 571675918 /nfs/dbraw/zinc/67/59/18/571675918.db2.gz NCEGNRXZQPLQPF-LURJTMIESA-N 0 0 195.222 0.025 10 0 ACAERN CCC(=O)N1CCc2onc(N)c2C1 213838619 571675946 /nfs/dbraw/zinc/67/59/46/571675946.db2.gz CMFSMXOXFLEKBO-UHFFFAOYSA-N 0 0 195.222 0.552 10 0 ACAERN CC(C)[NH2+]Cc1nccc(C(=O)[O-])n1 213840044 571675949 /nfs/dbraw/zinc/67/59/49/571675949.db2.gz PAUZWSFMASRNHX-UHFFFAOYSA-N 0 0 195.222 0.673 10 0 ACAERN CCCOC[C@@H](O)CCOC 53786973 571676077 /nfs/dbraw/zinc/67/60/77/571676077.db2.gz ZMDFNXBSNVCVTH-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN COC(=O)c1nn(C)c2c1NCCC2 213842695 571676118 /nfs/dbraw/zinc/67/61/18/571676118.db2.gz URRBAVKQANUOQE-UHFFFAOYSA-N 0 0 195.222 0.565 10 0 ACAERN CC(=O)Nc1ncnc2c1CCC2 9202340 571676138 /nfs/dbraw/zinc/67/61/38/571676138.db2.gz XYYHJBLLYYARSH-UHFFFAOYSA-N 0 0 177.207 0.924 10 0 ACAERN C[C@H](N)C(=O)c1cnn2c1OCCC2 213839525 571676149 /nfs/dbraw/zinc/67/61/49/571676149.db2.gz QZSHAFMNGMVZSW-LURJTMIESA-N 0 0 195.222 0.196 10 0 ACAERN CC(C)[N@@H+](C/C=C/C(=O)[O-])CCO 51859823 571676153 /nfs/dbraw/zinc/67/61/53/571676153.db2.gz FGNVUCBIIOGQTP-ONEGZZNKSA-N 0 0 187.239 0.330 10 0 ACAERN CN1C(=O)[C@@H](CO)Cc2ccccc21 138761174 571676185 /nfs/dbraw/zinc/67/61/85/571676185.db2.gz CGBYMGVQDQRVFT-SECBINFHSA-N 0 0 191.230 0.814 10 0 ACAERN CC[N@H+](C[C@@H](C)C(=O)[O-])C1COC1 687715178 571676214 /nfs/dbraw/zinc/67/62/14/571676214.db2.gz AWOVZWKKQVYPBV-SSDOTTSWSA-N 0 0 187.239 0.428 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1[nH]nc2c1CCC2 213839172 571676225 /nfs/dbraw/zinc/67/62/25/571676225.db2.gz HEOZLJMEVUHAJQ-LURJTMIESA-N 0 0 195.222 0.373 10 0 ACAERN CCN[C@@H](C(F)F)[C@@H]1COCCO1 687715157 571676233 /nfs/dbraw/zinc/67/62/33/571676233.db2.gz KCZLEPZEDOXPNJ-NKWVEPMBSA-N 0 0 195.209 0.645 10 0 ACAERN O[C@H]1O[C@@H](O)c2cccnc21 21981743 571676358 /nfs/dbraw/zinc/67/63/58/571676358.db2.gz XPJDIOGTOPCBPU-RQJHMYQMSA-N 0 0 153.137 0.094 10 0 ACAERN CCC(=O)N1CCc2c(noc2N)C1 213838437 571676370 /nfs/dbraw/zinc/67/63/70/571676370.db2.gz LSUIUGJSZZHPNL-UHFFFAOYSA-N 0 0 195.222 0.552 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1[nH]nc2c1CCC2 213839117 571676401 /nfs/dbraw/zinc/67/64/01/571676401.db2.gz HEOZLJMEVUHAJQ-ZCFIWIBFSA-N 0 0 195.222 0.373 10 0 ACAERN C[C@@H](C[N@@H+]1CC[C@H](CO)C1)C(=O)[O-] 51887260 571676707 /nfs/dbraw/zinc/67/67/07/571676707.db2.gz UNWFJZWBWMSPMR-YUMQZZPRSA-N 0 0 187.239 0.021 10 0 ACAERN Cc1cc([C@H](C[NH3+])C(=O)[O-])ccc1O 213831429 571676431 /nfs/dbraw/zinc/67/64/31/571676431.db2.gz COFOQGYADFVZCQ-QMMMGPOBSA-N 0 0 195.218 0.828 10 0 ACAERN O[C@H]1O[C@H](O)c2ncccc21 21981745 571676466 /nfs/dbraw/zinc/67/64/66/571676466.db2.gz XPJDIOGTOPCBPU-BQBZGAKWSA-N 0 0 153.137 0.094 10 0 ACAERN CCN1CCO[C@H]([C@H](O)C(F)F)C1 687715145 571676554 /nfs/dbraw/zinc/67/65/54/571676554.db2.gz FJZCZBVGDBGXGR-BQBZGAKWSA-N 0 0 195.209 0.333 10 0 ACAERN CCC(=O)C1CN(C(=O)OC)C1 213861424 571676770 /nfs/dbraw/zinc/67/67/70/571676770.db2.gz WJZJGITXLOONRE-UHFFFAOYSA-N 0 0 171.196 0.664 10 0 ACAERN [NH3+]Cc1cccc2c1S(=O)(=O)C=C2 213860611 571676851 /nfs/dbraw/zinc/67/68/51/571676851.db2.gz ANSUPPJHNDQKHB-UHFFFAOYSA-N 0 0 195.243 0.903 10 0 ACAERN COC[C@@H](C)[N@H+](C)C/C=C/C(=O)[O-] 51859748 571676968 /nfs/dbraw/zinc/67/69/68/571676968.db2.gz RXMAKUSVGYCMMX-WTSVBCDHSA-N 0 0 187.239 0.594 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCN(C)C1=O 213862368 571676984 /nfs/dbraw/zinc/67/69/84/571676984.db2.gz YQNWFLGIMNOQSC-SFYZADRCSA-N 0 0 171.240 0.482 10 0 ACAERN OC[C@H]1Oc2ccccc2O[C@@H]1CO 38950878 571677011 /nfs/dbraw/zinc/67/70/11/571677011.db2.gz GRBYLOJVOBHIMI-NXEZZACHSA-N 0 0 196.202 0.180 10 0 ACAERN C[C@@H]1CC(=O)NN1c1ccccc1N 21967305 571677074 /nfs/dbraw/zinc/67/70/74/571677074.db2.gz RVSCFTIEMLHCML-SSDOTTSWSA-N 0 0 191.234 0.899 10 0 ACAERN CC[C@H](O)[C@H]1CCN(C(C)=O)C1 213869346 571677099 /nfs/dbraw/zinc/67/70/99/571677099.db2.gz HNFHPWSJXOQGKF-IUCAKERBSA-N 0 0 171.240 0.626 10 0 ACAERN O[C@@H]1O[C@@H](O)c2ncccc21 21981740 571677136 /nfs/dbraw/zinc/67/71/36/571677136.db2.gz XPJDIOGTOPCBPU-RNFRBKRXSA-N 0 0 153.137 0.094 10 0 ACAERN CO[C@@H](C[C@H](CO)OC)[C@@H](C)CO 34568279 571677149 /nfs/dbraw/zinc/67/71/49/571677149.db2.gz YJGSROWRYUMCDG-YIZRAAEISA-N 0 0 192.255 0.027 10 0 ACAERN CC[N@H+](C[C@H](C)C(=O)[O-])C1COC1 687715179 571677174 /nfs/dbraw/zinc/67/71/74/571677174.db2.gz AWOVZWKKQVYPBV-ZETCQYMHSA-N 0 0 187.239 0.428 10 0 ACAERN CC(C)N1C(=O)CC[C@H]1[C@H](C)O 213861861 571677290 /nfs/dbraw/zinc/67/72/90/571677290.db2.gz JTTUXHIZEBBQSV-YUMQZZPRSA-N 0 0 171.240 0.767 10 0 ACAERN COCCN(C)Cc1[nH]cnc1C 687715113 571677298 /nfs/dbraw/zinc/67/72/98/571677298.db2.gz ASOWBJVVTBUMBV-UHFFFAOYSA-N 0 0 183.255 0.796 10 0 ACAERN CC[C@@H](C)C[C@H](O)CS(C)(=O)=O 53787558 571677304 /nfs/dbraw/zinc/67/73/04/571677304.db2.gz VXCYQQKZWXWCDR-SFYZADRCSA-N 0 0 194.296 0.828 10 0 ACAERN CC[C@@H](O)[C@@H]1CCN(C(C)=O)C1 213869291 571677403 /nfs/dbraw/zinc/67/74/03/571677403.db2.gz HNFHPWSJXOQGKF-RKDXNWHRSA-N 0 0 171.240 0.626 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CCNC(=O)C1 213863206 571677414 /nfs/dbraw/zinc/67/74/14/571677414.db2.gz IQDSVOVEWDTBRD-IONNQARKSA-N 0 0 171.240 0.530 10 0 ACAERN CC(=O)N1CC[C@H]1[C@H](O)C(C)C 213864385 571677694 /nfs/dbraw/zinc/67/76/94/571677694.db2.gz HRPWEUVOBWPMMS-DTWKUNHWSA-N 0 0 171.240 0.624 10 0 ACAERN CC[C@H](C)C[C@H](O)CS(C)(=O)=O 53787559 571677522 /nfs/dbraw/zinc/67/75/22/571677522.db2.gz VXCYQQKZWXWCDR-YUMQZZPRSA-N 0 0 194.296 0.828 10 0 ACAERN C[C@H]1CC(=O)NN1c1ccc(N)cn1 21956339 571677528 /nfs/dbraw/zinc/67/75/28/571677528.db2.gz CPTNSEHZUBNDPX-LURJTMIESA-N 0 0 192.222 0.294 10 0 ACAERN CCN[C@H](C(F)F)[C@@H]1COCCO1 687715156 571677546 /nfs/dbraw/zinc/67/75/46/571677546.db2.gz KCZLEPZEDOXPNJ-BQBZGAKWSA-N 0 0 195.209 0.645 10 0 ACAERN Cc1nn(C)c(=O)c2c(C)noc12 123809 571677551 /nfs/dbraw/zinc/67/75/51/571677551.db2.gz UJCBSLKOIBHRLP-UHFFFAOYSA-N 0 0 179.179 0.538 10 0 ACAERN O[C@H]1O[C@@H](O)c2ncccc21 21981742 571677553 /nfs/dbraw/zinc/67/75/53/571677553.db2.gz XPJDIOGTOPCBPU-NKWVEPMBSA-N 0 0 153.137 0.094 10 0 ACAERN CC(=O)N1CC[C@H]([C@@H](C)CO)C1 213865200 571677609 /nfs/dbraw/zinc/67/76/09/571677609.db2.gz AJLKMOBASSNJMZ-CBAPKCEASA-N 0 0 171.240 0.483 10 0 ACAERN CC(=O)N1CC[C@H]1[C@H](C)CCO 213864877 571677631 /nfs/dbraw/zinc/67/76/31/571677631.db2.gz FGVKQIVPZPQOMX-APPZFPTMSA-N 0 0 171.240 0.626 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCNC(=O)C1 213863094 571677644 /nfs/dbraw/zinc/67/76/44/571677644.db2.gz IQDSVOVEWDTBRD-VXNVDRBHSA-N 0 0 171.240 0.530 10 0 ACAERN CC(=O)N1CC([C@@H](C)CCO)C1 213865513 571677658 /nfs/dbraw/zinc/67/76/58/571677658.db2.gz MBGJDSPOHAFHRI-ZETCQYMHSA-N 0 0 171.240 0.483 10 0 ACAERN CC(=O)N1CC[C@H]1[C@@H](O)C(C)C 213864328 571677743 /nfs/dbraw/zinc/67/77/43/571677743.db2.gz HRPWEUVOBWPMMS-IUCAKERBSA-N 0 0 171.240 0.624 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCCNC1=O 213863632 571677785 /nfs/dbraw/zinc/67/77/85/571677785.db2.gz DXRALJTWPFBLLF-JGVFFNPUSA-N 0 0 171.240 0.530 10 0 ACAERN CC[C@H](CO)C1CN(C(C)=O)C1 213865418 571677801 /nfs/dbraw/zinc/67/78/01/571677801.db2.gz ZGASQNVOCNKJAN-MRVPVSSYSA-N 0 0 171.240 0.483 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CC[C@H](CO)C1 51887258 571677808 /nfs/dbraw/zinc/67/78/08/571677808.db2.gz MWXYDISGZZIANM-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCNC(=O)C1 213863153 571677886 /nfs/dbraw/zinc/67/78/86/571677886.db2.gz IQDSVOVEWDTBRD-CBAPKCEASA-N 0 0 171.240 0.530 10 0 ACAERN C[C@@H]([NH2+]C[C@@H]1CCCCN1)C(=O)[O-] 235222867 571677816 /nfs/dbraw/zinc/67/78/16/571677816.db2.gz NSZCHXDLSBHECW-SFYZADRCSA-N 0 0 186.255 0.191 10 0 ACAERN O=C([O-])/C=C/C[N@@H+](CCO)C1CC1 51859825 571677848 /nfs/dbraw/zinc/67/78/48/571677848.db2.gz ACIAAOUSULTZJG-OWOJBTEDSA-N 0 0 185.223 0.084 10 0 ACAERN CC(C)N1C(=O)CC[C@H]1[C@@H](C)O 213861755 571677868 /nfs/dbraw/zinc/67/78/68/571677868.db2.gz JTTUXHIZEBBQSV-SFYZADRCSA-N 0 0 171.240 0.767 10 0 ACAERN CC(C)N1CC[C@H]([C@@H](C)O)C1=O 213862503 571677900 /nfs/dbraw/zinc/67/79/00/571677900.db2.gz JYLGLNXUYGANTN-HTQZYQBOSA-N 0 0 171.240 0.624 10 0 ACAERN CCN1CCO[C@@H]([C@@H](O)C(F)F)C1 687715147 571677916 /nfs/dbraw/zinc/67/79/16/571677916.db2.gz FJZCZBVGDBGXGR-RNFRBKRXSA-N 0 0 195.209 0.333 10 0 ACAERN CC(=O)N1CCC[C@H]1[C@H](C)CO 213864135 571677965 /nfs/dbraw/zinc/67/79/65/571677965.db2.gz ACODDTXYANMUJJ-APPZFPTMSA-N 0 0 171.240 0.626 10 0 ACAERN O[C@@H]1CC[C@@H]2C[C@H]1CC[C@H]2O 124675 571677989 /nfs/dbraw/zinc/67/79/89/571677989.db2.gz ZAFAKOTZLSQTTI-FNCVBFRFSA-N 0 0 156.225 0.918 10 0 ACAERN COC[C@H](C)[N@H+](C)C/C=C/C(=O)[O-] 51859746 571678071 /nfs/dbraw/zinc/67/80/71/571678071.db2.gz RXMAKUSVGYCMMX-ZJELKQJVSA-N 0 0 187.239 0.594 10 0 ACAERN C[C@@H]1CC(=O)NN1c1ccc(N)cn1 21956335 571678967 /nfs/dbraw/zinc/67/89/67/571678967.db2.gz CPTNSEHZUBNDPX-ZCFIWIBFSA-N 0 0 192.222 0.294 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CC(=O)N(C)C1 213862163 571678171 /nfs/dbraw/zinc/67/81/71/571678171.db2.gz AOCPKFJKYCKXOJ-IONNQARKSA-N 0 0 171.240 0.482 10 0 ACAERN CC[C@H](CO)[C@@H]1CCN1C(C)=O 213864633 571678174 /nfs/dbraw/zinc/67/81/74/571678174.db2.gz IKNBAJQKJZHNQH-BDAKNGLRSA-N 0 0 171.240 0.626 10 0 ACAERN CCN[C@H](C(F)F)[C@H]1COCCO1 687715159 571678198 /nfs/dbraw/zinc/67/81/98/571678198.db2.gz KCZLEPZEDOXPNJ-RQJHMYQMSA-N 0 0 195.209 0.645 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CCC(=O)N1C 213861673 571678227 /nfs/dbraw/zinc/67/82/27/571678227.db2.gz CUEMIIYXFOIWDU-VXNVDRBHSA-N 0 0 171.240 0.624 10 0 ACAERN CC[C@H](O)[C@H]1CCCN1C(C)=O 213863945 571678238 /nfs/dbraw/zinc/67/82/38/571678238.db2.gz ZSPNRPWKWZCMPX-BDAKNGLRSA-N 0 0 171.240 0.768 10 0 ACAERN CC(C)N1CC[C@@H]([C@@H](C)O)C1=O 213862569 571678260 /nfs/dbraw/zinc/67/82/60/571678260.db2.gz JYLGLNXUYGANTN-SFYZADRCSA-N 0 0 171.240 0.624 10 0 ACAERN CC[C@@H](O)[C@@H]1CCCN1C(C)=O 213863887 571678262 /nfs/dbraw/zinc/67/82/62/571678262.db2.gz ZSPNRPWKWZCMPX-DTWKUNHWSA-N 0 0 171.240 0.768 10 0 ACAERN CC(C)N1CC[C@@H]([C@H](C)O)C1=O 213862684 571678282 /nfs/dbraw/zinc/67/82/82/571678282.db2.gz JYLGLNXUYGANTN-YUMQZZPRSA-N 0 0 171.240 0.624 10 0 ACAERN CC[C@H](O)[C@H]1CCCN(C)C1=O 213863424 571678288 /nfs/dbraw/zinc/67/82/88/571678288.db2.gz OABBCTUVJRNUMN-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@H](O)C(C)C 213864498 571678290 /nfs/dbraw/zinc/67/82/90/571678290.db2.gz HRPWEUVOBWPMMS-RKDXNWHRSA-N 0 0 171.240 0.624 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCC(=O)N1C 213861555 571678292 /nfs/dbraw/zinc/67/82/92/571678292.db2.gz CUEMIIYXFOIWDU-IONNQARKSA-N 0 0 171.240 0.624 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@@H](C)CCO 213864934 571678312 /nfs/dbraw/zinc/67/83/12/571678312.db2.gz FGVKQIVPZPQOMX-IONNQARKSA-N 0 0 171.240 0.626 10 0 ACAERN CCC[C@](C)([NH2+]C1COC1)C(=O)[O-] 687715115 571678314 /nfs/dbraw/zinc/67/83/14/571678314.db2.gz LXNHITKJQRQRTE-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN CC[C@@H](CO)[C@@H]1CCN1C(C)=O 213864575 571678318 /nfs/dbraw/zinc/67/83/18/571678318.db2.gz IKNBAJQKJZHNQH-IUCAKERBSA-N 0 0 171.240 0.626 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CCC(=O)N1C 213861503 571678320 /nfs/dbraw/zinc/67/83/20/571678320.db2.gz CUEMIIYXFOIWDU-CBAPKCEASA-N 0 0 171.240 0.624 10 0 ACAERN CC(=O)N1CC[C@H]1[C@@H](C)CCO 213864824 571678343 /nfs/dbraw/zinc/67/83/43/571678343.db2.gz FGVKQIVPZPQOMX-CBAPKCEASA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H](O)[C@H]1CCN(C)C(=O)C1 213862936 571678394 /nfs/dbraw/zinc/67/83/94/571678394.db2.gz PLHRIAYIRBQSJN-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN CN1CCN(CCCCCO)C1=O 52885989 571678423 /nfs/dbraw/zinc/67/84/23/571678423.db2.gz YYYAMYPIHPFZBO-UHFFFAOYSA-N 0 0 186.255 0.516 10 0 ACAERN CC[C@H](CO)[C@H]1CCN1C(C)=O 213864743 571678432 /nfs/dbraw/zinc/67/84/32/571678432.db2.gz IKNBAJQKJZHNQH-RKDXNWHRSA-N 0 0 171.240 0.626 10 0 ACAERN CC(=O)N1CC([C@H](C)CCO)C1 213865575 571678441 /nfs/dbraw/zinc/67/84/41/571678441.db2.gz MBGJDSPOHAFHRI-SSDOTTSWSA-N 0 0 171.240 0.483 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CCNC(=O)C1 213863034 571678456 /nfs/dbraw/zinc/67/84/56/571678456.db2.gz IQDSVOVEWDTBRD-APPZFPTMSA-N 0 0 171.240 0.530 10 0 ACAERN CCCn1nncc1N[C@@H](C)CCO 300999176 571678497 /nfs/dbraw/zinc/67/84/97/571678497.db2.gz VLYNKXXNKCSWAU-QMMMGPOBSA-N 0 0 198.270 0.871 10 0 ACAERN CC[C@H](O)[C@H]1CCN(C)C(=O)C1 213862886 571678501 /nfs/dbraw/zinc/67/85/01/571678501.db2.gz PLHRIAYIRBQSJN-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CC(=O)N1CC[C@@H]([C@@H](C)CO)C1 213865073 571678526 /nfs/dbraw/zinc/67/85/26/571678526.db2.gz AJLKMOBASSNJMZ-IONNQARKSA-N 0 0 171.240 0.483 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CC(=O)N(C)C1 213862059 571678531 /nfs/dbraw/zinc/67/85/31/571678531.db2.gz AOCPKFJKYCKXOJ-VXNVDRBHSA-N 0 0 171.240 0.482 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CCN(C)C1=O 213862420 571678537 /nfs/dbraw/zinc/67/85/37/571678537.db2.gz YQNWFLGIMNOQSC-HTQZYQBOSA-N 0 0 171.240 0.482 10 0 ACAERN CCN1CCO[C@H]([C@@H](O)C(F)F)C1 687715146 571678582 /nfs/dbraw/zinc/67/85/82/571678582.db2.gz FJZCZBVGDBGXGR-NKWVEPMBSA-N 0 0 195.209 0.333 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CCCNC1=O 213863573 571678631 /nfs/dbraw/zinc/67/86/31/571678631.db2.gz DXRALJTWPFBLLF-YUMQZZPRSA-N 0 0 171.240 0.530 10 0 ACAERN CC[C@H](O)[C@@H]1CCCN1C(C)=O 213863832 571678678 /nfs/dbraw/zinc/67/86/78/571678678.db2.gz ZSPNRPWKWZCMPX-IUCAKERBSA-N 0 0 171.240 0.768 10 0 ACAERN CCN1CCO[C@@H]([C@H](O)C(F)F)C1 687715148 571678684 /nfs/dbraw/zinc/67/86/84/571678684.db2.gz FJZCZBVGDBGXGR-RQJHMYQMSA-N 0 0 195.209 0.333 10 0 ACAERN CN1CCO[C@@H](C(=O)C(F)(F)F)C1 687715150 571678721 /nfs/dbraw/zinc/67/87/21/571678721.db2.gz XXHHQLFLHQVBDD-RXMQYKEDSA-N 0 0 197.156 0.448 10 0 ACAERN CC[C@H](O)[C@@H]1CCCN(C)C1=O 213863294 571678729 /nfs/dbraw/zinc/67/87/29/571678729.db2.gz OABBCTUVJRNUMN-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H](O)[C@@H]1CCN(C)C(=O)C1 213862827 571678731 /nfs/dbraw/zinc/67/87/31/571678731.db2.gz PLHRIAYIRBQSJN-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H](O)[C@@H]1CCCN(C)C1=O 213863359 571678743 /nfs/dbraw/zinc/67/87/43/571678743.db2.gz OABBCTUVJRNUMN-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN CC(C)[C@H](O)[C@H]1CC(=O)N(C)C1 213862109 571678747 /nfs/dbraw/zinc/67/87/47/571678747.db2.gz AOCPKFJKYCKXOJ-CBAPKCEASA-N 0 0 171.240 0.482 10 0 ACAERN CCn1ccn(CC(C)(C)O)c1=O 687715134 571678760 /nfs/dbraw/zinc/67/87/60/571678760.db2.gz KXNMWNLFTCSZBZ-UHFFFAOYSA-N 0 0 184.239 0.441 10 0 ACAERN C[N@H+](CCO)[C@@H]1CCC[C@H]1C(=O)[O-] 249989056 571678776 /nfs/dbraw/zinc/67/87/76/571678776.db2.gz NNOGDGDLBLDXHF-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN CC(C)CC[C@@H](O)CS(C)(=O)=O 53787507 571678795 /nfs/dbraw/zinc/67/87/95/571678795.db2.gz IYWKSVCWXSIQMG-MRVPVSSYSA-N 0 0 194.296 0.828 10 0 ACAERN C1=Cn2c1cc1nn[nH]c12 201351908 571678848 /nfs/dbraw/zinc/67/88/48/571678848.db2.gz KUUXOWCMRDTCBA-UHFFFAOYSA-N 0 0 132.126 0.701 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCCNC1=O 213863698 571678891 /nfs/dbraw/zinc/67/88/91/571678891.db2.gz DXRALJTWPFBLLF-SFYZADRCSA-N 0 0 171.240 0.530 10 0 ACAERN CC[C@@H](C)OC(=O)c1nc(N)n[nH]1 70602549 571678905 /nfs/dbraw/zinc/67/89/05/571678905.db2.gz UCCOYXGHYJRYAM-SCSAIBSYSA-N 0 0 184.199 0.342 10 0 ACAERN COC[C@H](O)CCC[C@@H](O)COC 34568277 571678922 /nfs/dbraw/zinc/67/89/22/571678922.db2.gz PIHBHKPLISNGKA-RKDXNWHRSA-N 0 0 192.255 0.171 10 0 ACAERN CC[C@@H](O)[C@H]1CCN(C(C)=O)C1 213869403 571678936 /nfs/dbraw/zinc/67/89/36/571678936.db2.gz HNFHPWSJXOQGKF-DTWKUNHWSA-N 0 0 171.240 0.626 10 0 ACAERN CC(=O)N1CCC[C@@H]1[C@@H](C)CO 213864187 571678945 /nfs/dbraw/zinc/67/89/45/571678945.db2.gz ACODDTXYANMUJJ-IONNQARKSA-N 0 0 171.240 0.626 10 0 ACAERN CCCN(C1CC1)S(N)(=O)=O 37097626 571678951 /nfs/dbraw/zinc/67/89/51/571678951.db2.gz RNJGNKKMXYDKHK-UHFFFAOYSA-N 0 0 178.257 0.064 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CCN(C)C1=O 213862250 571678958 /nfs/dbraw/zinc/67/89/58/571678958.db2.gz YQNWFLGIMNOQSC-YUMQZZPRSA-N 0 0 171.240 0.482 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCC(=O)N1C 213861616 571678963 /nfs/dbraw/zinc/67/89/63/571678963.db2.gz CUEMIIYXFOIWDU-APPZFPTMSA-N 0 0 171.240 0.624 10 0 ACAERN CC(C)NC1=CC(=O)N(C(C)C)C1=O 21945130 571678985 /nfs/dbraw/zinc/67/89/85/571678985.db2.gz FDNKMBFIYMDILC-UHFFFAOYSA-N 0 0 196.250 0.646 10 0 ACAERN CC[C@H](O)[C@@H]1CCN(C)C(=O)C1 213862767 571679008 /nfs/dbraw/zinc/67/90/08/571679008.db2.gz PLHRIAYIRBQSJN-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H](CO)C1CN(C(C)=O)C1 213865352 571679022 /nfs/dbraw/zinc/67/90/22/571679022.db2.gz ZGASQNVOCNKJAN-QMMMGPOBSA-N 0 0 171.240 0.483 10 0 ACAERN C[N@H+](CCO)[C@H]1CCC[C@H]1C(=O)[O-] 249989057 571679036 /nfs/dbraw/zinc/67/90/36/571679036.db2.gz NNOGDGDLBLDXHF-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN CC(=O)N1CCC[C@H]1[C@@H](C)CO 213864082 571679044 /nfs/dbraw/zinc/67/90/44/571679044.db2.gz ACODDTXYANMUJJ-CBAPKCEASA-N 0 0 171.240 0.626 10 0 ACAERN CCN[C@@H](C(F)F)[C@H]1COCCO1 687715158 571679066 /nfs/dbraw/zinc/67/90/66/571679066.db2.gz KCZLEPZEDOXPNJ-RNFRBKRXSA-N 0 0 195.209 0.645 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@@H](O)C(C)C 213864435 571679070 /nfs/dbraw/zinc/67/90/70/571679070.db2.gz HRPWEUVOBWPMMS-BDAKNGLRSA-N 0 0 171.240 0.624 10 0 ACAERN CC(C)(O)CN1CCSC1 687798437 571679085 /nfs/dbraw/zinc/67/90/85/571679085.db2.gz PWCDRPJOZXOVHQ-UHFFFAOYSA-N 0 0 161.270 0.764 10 0 ACAERN O=C([O-])CCCCC[NH2+]CCCO 70597135 571679126 /nfs/dbraw/zinc/67/91/26/571679126.db2.gz PWJOTGKFRSCVQI-UHFFFAOYSA-N 0 0 189.255 0.603 10 0 ACAERN C[C@H](C[N@@H+]1CC[C@H](CO)C1)C(=O)[O-] 51887261 571679174 /nfs/dbraw/zinc/67/91/74/571679174.db2.gz UNWFJZWBWMSPMR-SFYZADRCSA-N 0 0 187.239 0.021 10 0 ACAERN CCC[C@@](C)([NH2+]C1COC1)C(=O)[O-] 687715114 571679135 /nfs/dbraw/zinc/67/91/35/571679135.db2.gz LXNHITKJQRQRTE-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@H](C)CCO 213864992 571679136 /nfs/dbraw/zinc/67/91/36/571679136.db2.gz FGVKQIVPZPQOMX-VXNVDRBHSA-N 0 0 171.240 0.626 10 0 ACAERN CC(C)COC(=O)c1nc(N)n[nH]1 70602567 571679205 /nfs/dbraw/zinc/67/92/05/571679205.db2.gz KNEVRJADIOCYLY-UHFFFAOYSA-N 0 0 184.199 0.200 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CC(=O)N(C)C1 213862001 571679225 /nfs/dbraw/zinc/67/92/25/571679225.db2.gz AOCPKFJKYCKXOJ-APPZFPTMSA-N 0 0 171.240 0.482 10 0 ACAERN COCC[NH2+]CCCCCC(=O)[O-] 70597003 571679282 /nfs/dbraw/zinc/67/92/82/571679282.db2.gz SYOTWHRNSQEYBO-UHFFFAOYSA-N 0 0 189.255 0.867 10 0 ACAERN CC[C@H](C)OC(=O)c1nc(N)n[nH]1 70602550 571679285 /nfs/dbraw/zinc/67/92/85/571679285.db2.gz UCCOYXGHYJRYAM-BYPYZUCNSA-N 0 0 184.199 0.342 10 0 ACAERN CCCN(CC)C(N)=S 37094853 571679305 /nfs/dbraw/zinc/67/93/05/571679305.db2.gz PBMGCZVIYMWCDB-UHFFFAOYSA-N 0 0 146.259 0.962 10 0 ACAERN CCCn1nncc1N[C@H](C)CCO 300999175 571679375 /nfs/dbraw/zinc/67/93/75/571679375.db2.gz VLYNKXXNKCSWAU-MRVPVSSYSA-N 0 0 198.270 0.871 10 0 ACAERN NCC[NH2+]CCCCCC(=O)[O-] 70597256 571679782 /nfs/dbraw/zinc/67/97/82/571679782.db2.gz GLULKYVGQFXRTF-UHFFFAOYSA-N 0 0 174.244 0.180 10 0 ACAERN Nc1nc(C2CC2)c2[nH]cnc2n1 22007578 571679862 /nfs/dbraw/zinc/67/98/62/571679862.db2.gz WKQYPPBYOJEUEH-UHFFFAOYSA-N 0 0 175.195 0.813 10 0 ACAERN [NH3+]C[C@@H](CC(=O)[O-])c1ccncc1O 213919080 571680163 /nfs/dbraw/zinc/68/01/63/571680163.db2.gz XEDQXQPZUXZUON-ZCFIWIBFSA-N 0 0 196.206 0.304 10 0 ACAERN COc1ccnc(C)c1[C@@H]([NH3+])C(=O)[O-] 213919319 571680198 /nfs/dbraw/zinc/68/01/98/571680198.db2.gz KZTMBGKKHDSDEP-MRVPVSSYSA-N 0 0 196.206 0.483 10 0 ACAERN C[C@@H](CO)[NH2+]CCCCCC(=O)[O-] 70597132 571680326 /nfs/dbraw/zinc/68/03/26/571680326.db2.gz UIVDBQSLMVIAAL-QMMMGPOBSA-N 0 0 189.255 0.602 10 0 ACAERN C[C@H](CO)[NH2+]CCCCCC(=O)[O-] 70597133 571680357 /nfs/dbraw/zinc/68/03/57/571680357.db2.gz UIVDBQSLMVIAAL-MRVPVSSYSA-N 0 0 189.255 0.602 10 0 ACAERN COc1cc(C(=O)CN)cc(OC)n1 213918851 571680532 /nfs/dbraw/zinc/68/05/32/571680532.db2.gz LONMKINKUPPDPN-UHFFFAOYSA-N 0 0 196.206 0.240 10 0 ACAERN CC(=O)N1CC([C@@H](O)C(C)C)C1 213869493 571680617 /nfs/dbraw/zinc/68/06/17/571680617.db2.gz PTSOXUVYRBHABM-VIFPVBQESA-N 0 0 171.240 0.482 10 0 ACAERN CC(=O)N1CC([C@H](O)C(C)C)C1 213869553 571680732 /nfs/dbraw/zinc/68/07/32/571680732.db2.gz PTSOXUVYRBHABM-SECBINFHSA-N 0 0 171.240 0.482 10 0 ACAERN CC[C@@H](C)C[C@@H](O)CS(C)(=O)=O 53787560 571680819 /nfs/dbraw/zinc/68/08/19/571680819.db2.gz VXCYQQKZWXWCDR-HTQZYQBOSA-N 0 0 194.296 0.828 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1ccncc1O 213919019 571681030 /nfs/dbraw/zinc/68/10/30/571681030.db2.gz XEDQXQPZUXZUON-LURJTMIESA-N 0 0 196.206 0.304 10 0 ACAERN COc1ccnc(C)c1[C@H]([NH3+])C(=O)[O-] 213919261 571681145 /nfs/dbraw/zinc/68/11/45/571681145.db2.gz KZTMBGKKHDSDEP-QMMMGPOBSA-N 0 0 196.206 0.483 10 0 ACAERN COC(=O)/C(=C\C(C)C)CO 213882461 571681185 /nfs/dbraw/zinc/68/11/85/571681185.db2.gz TUWYKIJRYJURMZ-DAXSKMNVSA-N 0 0 158.197 0.734 10 0 ACAERN CCN1CCC(=O)[C@H]1[C@H]1CCOC1 712078648 571681248 /nfs/dbraw/zinc/68/12/48/571681248.db2.gz JQHCZYZJDIYWCY-WCBMZHEXSA-N 0 0 183.251 0.686 10 0 ACAERN O=C1CCC(=O)N1 200000585 571681382 /nfs/dbraw/zinc/68/13/82/571681382.db2.gz RDUFWJSALXDELV-UHFFFAOYSA-N 0 0 99.089 0.426 10 0 ACAERN CCN1CCC(=O)[C@H]1[C@@H]1CCOC1 712078646 571681900 /nfs/dbraw/zinc/68/19/00/571681900.db2.gz JQHCZYZJDIYWCY-PSASIEDQSA-N 0 0 183.251 0.686 10 0 ACAERN COc1ccc(C(=O)CN)nc1OC 213919399 571681482 /nfs/dbraw/zinc/68/14/82/571681482.db2.gz XLGDKLNAZRKQAB-UHFFFAOYSA-N 0 0 196.206 0.240 10 0 ACAERN COc1cc(C(=O)CN)c(OC)cn1 213919165 571681630 /nfs/dbraw/zinc/68/16/30/571681630.db2.gz CBBBWDUNMGLFHU-UHFFFAOYSA-N 0 0 196.206 0.240 10 0 ACAERN CC1=CC(C)=NNC1 21992753 571681802 /nfs/dbraw/zinc/68/18/02/571681802.db2.gz CFSFLXSGZXWSHP-UHFFFAOYSA-N 0 0 110.160 0.912 10 0 ACAERN CCN1CCC(=O)[C@@H]1[C@@H]1CCOC1 712078647 571682025 /nfs/dbraw/zinc/68/20/25/571682025.db2.gz JQHCZYZJDIYWCY-SCZZXKLOSA-N 0 0 183.251 0.686 10 0 ACAERN CC(C)C(=O)C1CCS1(=O)=O 213922431 571682577 /nfs/dbraw/zinc/68/25/77/571682577.db2.gz PNDULXHMQVAQJV-LURJTMIESA-N 0 0 176.237 0.399 10 0 ACAERN CCCn1nnc(CC(C)=O)n1 213925393 571682605 /nfs/dbraw/zinc/68/26/05/571682605.db2.gz LCJNIUOXRKFEHE-UHFFFAOYSA-N 0 0 168.200 0.215 10 0 ACAERN C[C@H](CO)[C@@H]1CCCS1(=O)=O 213930572 571682711 /nfs/dbraw/zinc/68/27/11/571682711.db2.gz QDSDMFKKVYSHCV-RQJHMYQMSA-N 0 0 178.253 0.192 10 0 ACAERN COc1nccc(C(=O)CN)c1OC 213920330 571682670 /nfs/dbraw/zinc/68/26/70/571682670.db2.gz CUIMBOFHQAEFCA-UHFFFAOYSA-N 0 0 196.206 0.240 10 0 ACAERN CC(=O)CS(=O)(=O)CC(C)(C)F 213939359 571682717 /nfs/dbraw/zinc/68/27/17/571682717.db2.gz GSUXFSYQXVWPQT-UHFFFAOYSA-N 0 0 196.243 0.738 10 0 ACAERN C[C@H](CCO)[C@@H]1CCS1(=O)=O 213931344 571682747 /nfs/dbraw/zinc/68/27/47/571682747.db2.gz WRAJJKGQADIRFP-RQJHMYQMSA-N 0 0 178.253 0.192 10 0 ACAERN O=C([O-])c1nocc1C1CC[NH2+]CC1 213923176 571682796 /nfs/dbraw/zinc/68/27/96/571682796.db2.gz OCMUWFUFQZRKFC-UHFFFAOYSA-N 0 0 196.206 0.840 10 0 ACAERN Cc1cc(O)c(N)c(O)c1 22005920 571682797 /nfs/dbraw/zinc/68/27/97/571682797.db2.gz YEIIFBIIQPYSEN-UHFFFAOYSA-N 0 0 139.154 0.988 10 0 ACAERN COc1cc(OC)nc(C(=O)CN)c1 213920165 571683067 /nfs/dbraw/zinc/68/30/67/571683067.db2.gz KTMZXJNAQSIJJG-UHFFFAOYSA-N 0 0 196.206 0.240 10 0 ACAERN CCN1CCC(=O)[C@@H]1[C@H]1CCOC1 712078649 571683094 /nfs/dbraw/zinc/68/30/94/571683094.db2.gz JQHCZYZJDIYWCY-WPRPVWTQSA-N 0 0 183.251 0.686 10 0 ACAERN COCc1cnccc1[C@H]([NH3+])C(=O)[O-] 213919489 571683132 /nfs/dbraw/zinc/68/31/32/571683132.db2.gz PKJSVOMEPZCZTC-QMMMGPOBSA-N 0 0 196.206 0.312 10 0 ACAERN CC(=O)CS(=O)(=O)CC[C@H](C)F 213939443 571683206 /nfs/dbraw/zinc/68/32/06/571683206.db2.gz AXQODGRMENVSHD-LURJTMIESA-N 0 0 196.243 0.738 10 0 ACAERN O=C([O-])CC[C@@H]1C[NH2+]CCS1 213921752 571683234 /nfs/dbraw/zinc/68/32/34/571683234.db2.gz YFGKXUPZINXLBE-ZCFIWIBFSA-N 0 0 175.253 0.556 10 0 ACAERN C[C@@H]1OCC[C@@H]1C[NH2+]CC(=O)[O-] 300612605 571683238 /nfs/dbraw/zinc/68/32/38/571683238.db2.gz HFUAZOAVJPQGIF-NKWVEPMBSA-N 0 0 173.212 0.086 10 0 ACAERN COc1ccnc([C@H]([NH3+])C(=O)[O-])c1C 213919617 571683239 /nfs/dbraw/zinc/68/32/39/571683239.db2.gz RYLKVHXSEMXUMM-ZETCQYMHSA-N 0 0 196.206 0.483 10 0 ACAERN CC[C@@H](CO)C1CS(=O)(=O)C1 213931534 571683283 /nfs/dbraw/zinc/68/32/83/571683283.db2.gz AZVVCLAXVHFCFB-LURJTMIESA-N 0 0 178.253 0.050 10 0 ACAERN CCOC(=O)C(=O)[C@H](C)SC 213923972 571683332 /nfs/dbraw/zinc/68/33/32/571683332.db2.gz DJFMGOXZXQGCMM-YFKPBYRVSA-N 0 0 176.237 0.870 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCS1(=O)=O 213930886 571683400 /nfs/dbraw/zinc/68/34/00/571683400.db2.gz KWRDARHLZJCRBX-RQJHMYQMSA-N 0 0 178.253 0.190 10 0 ACAERN CNc1nc(N)c(CC(=O)[O-])c(C)[nH+]1 213924385 571683417 /nfs/dbraw/zinc/68/34/17/571683417.db2.gz RPTXQGDRGMIBAQ-UHFFFAOYSA-N 0 0 196.210 0.036 10 0 ACAERN C[C@H](CCO)[C@H]1CCS1(=O)=O 213931457 571683515 /nfs/dbraw/zinc/68/35/15/571683515.db2.gz WRAJJKGQADIRFP-RNFRBKRXSA-N 0 0 178.253 0.192 10 0 ACAERN CC(C)[C@@H](O)C1CS(=O)(=O)C1 213931883 571683565 /nfs/dbraw/zinc/68/35/65/571683565.db2.gz ZLEVWSGOHKGGNT-SSDOTTSWSA-N 0 0 178.253 0.048 10 0 ACAERN CCc1noc(NCCOC)n1 53751069 571683632 /nfs/dbraw/zinc/68/36/32/571683632.db2.gz VKXXJARIWBFUPX-UHFFFAOYSA-N 0 0 171.200 0.690 10 0 ACAERN CN1C(=O)CC[C@H]1C(=O)C1CCC1 213942240 571683678 /nfs/dbraw/zinc/68/36/78/571683678.db2.gz VVIBXZFPZAPQPX-QMMMGPOBSA-N 0 0 181.235 0.976 10 0 ACAERN CC(C)C(=O)C1CCS1(=O)=O 213922485 571683689 /nfs/dbraw/zinc/68/36/89/571683689.db2.gz PNDULXHMQVAQJV-ZCFIWIBFSA-N 0 0 176.237 0.399 10 0 ACAERN COc1cncc(OC)c1C(=O)CN 213920079 571683704 /nfs/dbraw/zinc/68/37/04/571683704.db2.gz AXKRMWWQYYAAMV-UHFFFAOYSA-N 0 0 196.206 0.240 10 0 ACAERN O=C([O-])CC[C@H]1C[NH2+]CCS1 213921810 571683736 /nfs/dbraw/zinc/68/37/36/571683736.db2.gz YFGKXUPZINXLBE-LURJTMIESA-N 0 0 175.253 0.556 10 0 ACAERN C[C@H](CCO)C1CS(=O)(=O)C1 213931738 571683738 /nfs/dbraw/zinc/68/37/38/571683738.db2.gz PCYJPKCUOPMUPT-ZCFIWIBFSA-N 0 0 178.253 0.050 10 0 ACAERN CC1(C)OC[C@@H]2C[C@]2(CO)CO1 22006119 571683761 /nfs/dbraw/zinc/68/37/61/571683761.db2.gz ITAXCVZVBVPKSB-CBAPKCEASA-N 0 0 172.224 0.768 10 0 ACAERN CSc1nc(N)cc2nc(N)nn12 213939262 571683911 /nfs/dbraw/zinc/68/39/11/571683911.db2.gz GKDZEZISCWMIDP-UHFFFAOYSA-N 0 0 196.239 0.011 10 0 ACAERN COCc1cnccc1[C@@H]([NH3+])C(=O)[O-] 213919537 571683915 /nfs/dbraw/zinc/68/39/15/571683915.db2.gz PKJSVOMEPZCZTC-MRVPVSSYSA-N 0 0 196.206 0.312 10 0 ACAERN CCOC(=O)C(=O)[C@@H](C)SC 213923907 571684095 /nfs/dbraw/zinc/68/40/95/571684095.db2.gz DJFMGOXZXQGCMM-RXMQYKEDSA-N 0 0 176.237 0.870 10 0 ACAERN CC(=O)CC(=O)OCC[C@H](C)O 34724286 571684239 /nfs/dbraw/zinc/68/42/39/571684239.db2.gz VBCGHHOILKAEHQ-LURJTMIESA-N 0 0 174.196 0.280 10 0 ACAERN C[C@H](CO)[C@H]1CCCS1(=O)=O 213930688 571684345 /nfs/dbraw/zinc/68/43/45/571684345.db2.gz QDSDMFKKVYSHCV-RNFRBKRXSA-N 0 0 178.253 0.192 10 0 ACAERN C[C@@H](CCO)C1CS(=O)(=O)C1 213931679 571684371 /nfs/dbraw/zinc/68/43/71/571684371.db2.gz PCYJPKCUOPMUPT-LURJTMIESA-N 0 0 178.253 0.050 10 0 ACAERN CC[C@@H](CO)[C@H]1CCS1(=O)=O 213931141 571684381 /nfs/dbraw/zinc/68/43/81/571684381.db2.gz ZIITUSXBBKLCRE-NKWVEPMBSA-N 0 0 178.253 0.192 10 0 ACAERN COc1ccnc([C@@H]([NH3+])C(=O)[O-])c1C 213919672 571684398 /nfs/dbraw/zinc/68/43/98/571684398.db2.gz RYLKVHXSEMXUMM-SSDOTTSWSA-N 0 0 196.206 0.483 10 0 ACAERN CCCn1nnnc1Cn1ccnc1 687715429 571684407 /nfs/dbraw/zinc/68/44/07/571684407.db2.gz SYGJZTPJGVWUQV-UHFFFAOYSA-N 0 0 192.226 0.328 10 0 ACAERN C[C@@H](CCO)[C@@H]1CCS1(=O)=O 213931278 571684423 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/nfs/dbraw/zinc/69/60/88/571696088.db2.gz UXXNYNQZBYUABP-PSASIEDQSA-N 0 0 183.251 0.674 10 0 ACAERN CCOC(=O)[C@@H](C)n1ccnc1CO 687716651 571696111 /nfs/dbraw/zinc/69/61/11/571696111.db2.gz PBTZWQZQDPFDFB-SSDOTTSWSA-N 0 0 198.222 0.500 10 0 ACAERN C[C@@H](O)CCn1cnc(C=O)c1 235235187 571696136 /nfs/dbraw/zinc/69/61/36/571696136.db2.gz SVZVLQXTBNATDK-SSDOTTSWSA-N 0 0 168.196 0.467 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@H](O)C1CCC1 213971099 571696241 /nfs/dbraw/zinc/69/62/41/571696241.db2.gz XYYQIYRSZSHHJU-NXEZZACHSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@@H](O)COC1CCC(CO)CC1 235231012 571696341 /nfs/dbraw/zinc/69/63/41/571696341.db2.gz DCAQSCOJMYHJLP-XNWIYYODSA-N 0 0 188.267 0.935 10 0 ACAERN COC(=O)N1CC[C@H]1C(=O)C1CC1 213967199 571696343 /nfs/dbraw/zinc/69/63/43/571696343.db2.gz WSQYNZKMZMXSAB-ZETCQYMHSA-N 0 0 183.207 0.806 10 0 ACAERN O=C1NCC[C@H]1[C@H](O)C1CCCC1 213968605 571696348 /nfs/dbraw/zinc/69/63/48/571696348.db2.gz KJTBFNGIADBWPX-DTWKUNHWSA-N 0 0 183.251 0.674 10 0 ACAERN C[C@@H](O)C[C@H](C)Cc1cn(C)nn1 235234451 571696349 /nfs/dbraw/zinc/69/63/49/571696349.db2.gz VVMVBENHMXNZLU-JGVFFNPUSA-N 0 0 183.255 0.765 10 0 ACAERN Cc1cnoc1[C@H]([NH3+])CC(=O)[O-] 213963376 571696365 /nfs/dbraw/zinc/69/63/65/571696365.db2.gz OFLYUEHGTQXFKD-RXMQYKEDSA-N 0 0 170.168 0.458 10 0 ACAERN C[C@@H](O)[C@H](O)CCc1cnn(C)c1 235236474 571696414 /nfs/dbraw/zinc/69/64/14/571696414.db2.gz NOZSYZXVVOWEJM-VXNVDRBHSA-N 0 0 184.239 0.094 10 0 ACAERN CN1C(=O)CC[C@H]1[C@H](O)C1CCC1 213967602 571696434 /nfs/dbraw/zinc/69/64/34/571696434.db2.gz ISTWDAXGCUMDBE-WCBMZHEXSA-N 0 0 183.251 0.768 10 0 ACAERN O=C1C[C@H]([C@H](O)C2CCC2)CCN1 213969279 571696466 /nfs/dbraw/zinc/69/64/66/571696466.db2.gz UYRYWQUSOHFKMG-PSASIEDQSA-N 0 0 183.251 0.674 10 0 ACAERN CN1CC[C@H]([C@H](O)C2CCC2)C1=O 213968813 571696501 /nfs/dbraw/zinc/69/65/01/571696501.db2.gz YFGDXCVVHWPWFZ-RKDXNWHRSA-N 0 0 183.251 0.626 10 0 ACAERN Cn1ncc(NC(=O)C2CCCC2)n1 169802267 571696597 /nfs/dbraw/zinc/69/65/97/571696597.db2.gz LCYIZHOWQSXXCX-UHFFFAOYSA-N 0 0 194.238 0.944 10 0 ACAERN Cc1cnoc1[C@H](C[NH3+])C(=O)[O-] 213963292 571696620 /nfs/dbraw/zinc/69/66/20/571696620.db2.gz SMTQGLYOMGLKEK-YFKPBYRVSA-N 0 0 170.168 0.110 10 0 ACAERN O=C1C[C@H]([C@@H](O)C2CCCC2)CN1 213968119 571696658 /nfs/dbraw/zinc/69/66/58/571696658.db2.gz UXXNYNQZBYUABP-WPRPVWTQSA-N 0 0 183.251 0.674 10 0 ACAERN CN1CC[C@@H]([C@H](O)C2CC2)CC1=O 213969527 571696684 /nfs/dbraw/zinc/69/66/84/571696684.db2.gz RTTFQOLVKHQQPN-PSASIEDQSA-N 0 0 183.251 0.626 10 0 ACAERN CN1C(=O)CC[C@@H]1[C@H](O)C1CCC1 213967652 571696716 /nfs/dbraw/zinc/69/67/16/571696716.db2.gz ISTWDAXGCUMDBE-PSASIEDQSA-N 0 0 183.251 0.768 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@@H](O)C1CCC1 213971236 571696721 /nfs/dbraw/zinc/69/67/21/571696721.db2.gz XYYQIYRSZSHHJU-ZJUUUORDSA-N 0 0 183.251 0.768 10 0 ACAERN CC(=O)N1CC[C@H]1[C@@H](O)C1CCC1 213971295 571696778 /nfs/dbraw/zinc/69/67/78/571696778.db2.gz XYYQIYRSZSHHJU-UWVGGRQHSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@H](O)CCCN1C[C@H](C)OC1=O 687716647 571696789 /nfs/dbraw/zinc/69/67/89/571696789.db2.gz VOUJNUOQIRNVDY-YUMQZZPRSA-N 0 0 187.239 0.988 10 0 ACAERN C[C@@H](O)CCn1cnc(C[NH3+])c1 235235233 571696823 /nfs/dbraw/zinc/69/68/23/571696823.db2.gz RJWSZYQVXCDJKA-SSDOTTSWSA-N 0 0 169.228 0.113 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@@H](CO)C1CC1 213971377 571696825 /nfs/dbraw/zinc/69/68/25/571696825.db2.gz QINSJQQFFZTFQR-VHSXEESVSA-N 0 0 183.251 0.626 10 0 ACAERN CCC[C@H](COC)NCC(=O)OC 70625699 571704462 /nfs/dbraw/zinc/70/44/62/571704462.db2.gz SDPLQNQMXROVDG-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN COC[C@@H](C)[NH+]1CC(C(=O)[O-])C1 70569626 571697171 /nfs/dbraw/zinc/69/71/71/571697171.db2.gz NBDHKLABQZDLFN-ZCFIWIBFSA-N 0 0 173.212 0.038 10 0 ACAERN CCOC(=O)[C@H](C)n1ccnc1CO 687716652 571697174 /nfs/dbraw/zinc/69/71/74/571697174.db2.gz PBTZWQZQDPFDFB-ZETCQYMHSA-N 0 0 198.222 0.500 10 0 ACAERN O[C@@H]1C[C@H]2C=CC[C@@H]2O1 38886744 571697105 /nfs/dbraw/zinc/69/71/05/571697105.db2.gz LBCASPPRURMZJK-VQVTYTSYSA-N 0 0 126.155 0.670 10 0 ACAERN CN[C@@H](Cc1ccn(C)n1)C(F)F 234407006 571697122 /nfs/dbraw/zinc/69/71/22/571697122.db2.gz GGQVFTNIPHBUCI-ZETCQYMHSA-N 0 0 189.209 0.816 10 0 ACAERN COC(OC)[C@@H](C)NCc1cc[nH]n1 70622200 571697132 /nfs/dbraw/zinc/69/71/32/571697132.db2.gz GJLRJRZCCJHATD-SSDOTTSWSA-N 0 0 199.254 0.507 10 0 ACAERN CN1CC[C@@]2(O)c3ccccc3N[C@H]12 13311063 571697091 /nfs/dbraw/zinc/69/70/91/571697091.db2.gz CBQYNPHHHJTCJS-GHMZBOCLSA-N 0 0 190.246 0.961 10 0 endogenous,in-man ACAERN O=C1NC[C@@]2(CCCSC2)N1 214040890 571707440 /nfs/dbraw/zinc/70/74/40/571707440.db2.gz PTQMQHVSMLPQFA-SSDOTTSWSA-N 0 0 172.253 0.565 10 0 ACAERN C[C@@H](O)CCn1cccc(C[NH3+])c1=O 235235092 571697233 /nfs/dbraw/zinc/69/72/33/571697233.db2.gz MMAUHFVPPHDGME-MRVPVSSYSA-N 0 0 196.250 0.078 10 0 ACAERN C[C@@H](O)C1(CCS(C)(=O)=O)CC1 235231049 571697202 /nfs/dbraw/zinc/69/72/02/571697202.db2.gz LPKRICLAULGSPM-SSDOTTSWSA-N 0 0 192.280 0.582 10 0 ACAERN CC[C@H](COC)NC(=O)n1ccnc1 70621279 571697214 /nfs/dbraw/zinc/69/72/14/571697214.db2.gz GWKXRHOVVSNKJW-MRVPVSSYSA-N 0 0 197.238 0.866 10 0 ACAERN CCC[N@@H+]1CCN(C)[C@@H](C(=O)[O-])C1 250029897 571697326 /nfs/dbraw/zinc/69/73/26/571697326.db2.gz RZULVFYYTDZQKM-MRVPVSSYSA-N 0 0 186.255 0.097 10 0 ACAERN COC[C@@H](O)CNc1ncccc1N 70622000 571697452 /nfs/dbraw/zinc/69/74/52/571697452.db2.gz QHCYCRHMTUFTSE-ZETCQYMHSA-N 0 0 197.238 0.083 10 0 ACAERN O[C@@H]1C[C@@H]2C=CC[C@H]2O1 38886738 571697485 /nfs/dbraw/zinc/69/74/85/571697485.db2.gz LBCASPPRURMZJK-XVMARJQXSA-N 0 0 126.155 0.670 10 0 ACAERN COC[C@@H](O)CNc1ccccn1 70622002 571697489 /nfs/dbraw/zinc/69/74/89/571697489.db2.gz VKBYQSLOHKPHOG-QMMMGPOBSA-N 0 0 182.223 0.501 10 0 ACAERN O=C([O-])C1CN(CC[NH+]2CCCC2)C1 70569532 571697504 /nfs/dbraw/zinc/69/75/04/571697504.db2.gz SMLOAMKUFOFQRV-UHFFFAOYSA-N 0 0 198.266 0.099 10 0 ACAERN C[C@@](C[NH3+])(Cc1cccnc1)C(=O)[O-] 11633087 571697583 /nfs/dbraw/zinc/69/75/83/571697583.db2.gz VHBLYLVGLFIRIA-JTQLQIEISA-N 0 0 194.234 0.674 10 0 ACAERN OCC[C@H]1OCCCC[C@H]1O 38885021 571697609 /nfs/dbraw/zinc/69/76/09/571697609.db2.gz VINXIAPQGINHHR-HTQZYQBOSA-N 0 0 160.213 0.299 10 0 ACAERN C[C@](C[NH3+])(Cc1cccnc1)C(=O)[O-] 11633088 571697649 /nfs/dbraw/zinc/69/76/49/571697649.db2.gz VHBLYLVGLFIRIA-SNVBAGLBSA-N 0 0 194.234 0.674 10 0 ACAERN C[NH2+][C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 70620601 571697724 /nfs/dbraw/zinc/69/77/24/571697724.db2.gz RBVZKYGYDDDUHG-FKSUSPILSA-N 0 0 169.224 0.705 10 0 ACAERN C[C@@H](O)COc1ccc(CCO)cc1 235234556 571697787 /nfs/dbraw/zinc/69/77/87/571697787.db2.gz NWOHGMQXSMQNDT-SECBINFHSA-N 0 0 196.246 0.981 10 0 ACAERN Cn1ncc(NC(=O)C2CC2)n1 169802266 571697847 /nfs/dbraw/zinc/69/78/47/571697847.db2.gz DABHTBPDNPTOKM-UHFFFAOYSA-N 0 0 166.184 0.164 10 0 ACAERN CC[C@H]1OCC[C@H]1C(=O)NC1COC1 234134147 571698430 /nfs/dbraw/zinc/69/84/30/571698430.db2.gz HRQMJHWLGRENDQ-RKDXNWHRSA-N 0 0 199.250 0.317 10 0 ACAERN COC[C@H](O)CNc1ncccc1N 70621999 571697925 /nfs/dbraw/zinc/69/79/25/571697925.db2.gz QHCYCRHMTUFTSE-SSDOTTSWSA-N 0 0 197.238 0.083 10 0 ACAERN CC(C)C(=O)N[C@H]1CCNC(=O)C1 169800749 571698007 /nfs/dbraw/zinc/69/80/07/571698007.db2.gz QOXPPSOSRJSARD-ZETCQYMHSA-N 0 0 184.239 0.037 10 0 ACAERN C[C@@H](O)[C@@H](O)CCc1cnn(C)c1 235236468 571698032 /nfs/dbraw/zinc/69/80/32/571698032.db2.gz NOZSYZXVVOWEJM-APPZFPTMSA-N 0 0 184.239 0.094 10 0 ACAERN C[C@@H](OC1CC(C[NH3+])C1)C(=O)[O-] 235237069 571698215 /nfs/dbraw/zinc/69/82/15/571698215.db2.gz UWDSUYRERPTOKP-GRQBKTHUSA-N 0 0 173.212 0.213 10 0 ACAERN CNc1cnc(C)nc1N 402649 571698494 /nfs/dbraw/zinc/69/84/94/571698494.db2.gz DXHDNEMDAQGOLC-UHFFFAOYSA-N 0 0 138.174 0.409 10 0 ACAERN O=C1N[C@@]2(CCCOC2)CCO1 213990110 571698258 /nfs/dbraw/zinc/69/82/58/571698258.db2.gz CUNYMVFDOTXOQK-QMMMGPOBSA-N 0 0 171.196 0.666 10 0 ACAERN O=C1NC2(CCOCC2)CCO1 213989960 571698329 /nfs/dbraw/zinc/69/83/29/571698329.db2.gz XBVADIVTYMZZOS-UHFFFAOYSA-N 0 0 171.196 0.666 10 0 ACAERN CCN(CC)c1nnc([C@@H](C)N)o1 11587255 571698350 /nfs/dbraw/zinc/69/83/50/571698350.db2.gz LZWMRJCAHIETCB-ZCFIWIBFSA-N 0 0 184.243 0.936 10 0 ACAERN COC(OC)[C@H](C)NCc1c[nH]cn1 70622437 571698574 /nfs/dbraw/zinc/69/85/74/571698574.db2.gz ZNRKZSVJFYDDLI-ZETCQYMHSA-N 0 0 199.254 0.507 10 0 ACAERN CCN(CC)c1nnc(CN)o1 11587220 571698712 /nfs/dbraw/zinc/69/87/12/571698712.db2.gz NDPPKZKTIKFZEZ-UHFFFAOYSA-N 0 0 170.216 0.375 10 0 ACAERN OC[C@]1(O)C[C@H]2CC[C@@H]1C2 405059 571698756 /nfs/dbraw/zinc/69/87/56/571698756.db2.gz ILDVNMWUOBFWDM-XLPZGREQSA-N 0 0 142.198 0.530 10 0 ACAERN COC(OC)[C@@H](C)NCc1c[nH]cn1 70622438 571698838 /nfs/dbraw/zinc/69/88/38/571698838.db2.gz ZNRKZSVJFYDDLI-SSDOTTSWSA-N 0 0 199.254 0.507 10 0 ACAERN C[C@@H](NOCC[NH+](C)C)C(C)(C)O 393384266 571698860 /nfs/dbraw/zinc/69/88/60/571698860.db2.gz XELHIXFAPMPBDP-MRVPVSSYSA-N 0 0 190.287 0.229 10 0 ACAERN C[C@@H](O)C[C@H](C)Cc1nnn(C)n1 235234512 571699067 /nfs/dbraw/zinc/69/90/67/571699067.db2.gz BXWCDGWZBMZTDX-NKWVEPMBSA-N 0 0 184.243 0.160 10 0 ACAERN C[C@H](O)CCCN1C[C@@H](C)OC1=O 687716645 571699092 /nfs/dbraw/zinc/69/90/92/571699092.db2.gz VOUJNUOQIRNVDY-JGVFFNPUSA-N 0 0 187.239 0.988 10 0 ACAERN COCCC[NH+]1CC(C(=O)[O-])C1 70569519 571699170 /nfs/dbraw/zinc/69/91/70/571699170.db2.gz XQJPBJBUQVNUHE-UHFFFAOYSA-N 0 0 173.212 0.039 10 0 ACAERN CCN(CC)c1nnc([C@H](C)N)o1 11587256 571699180 /nfs/dbraw/zinc/69/91/80/571699180.db2.gz LZWMRJCAHIETCB-LURJTMIESA-N 0 0 184.243 0.936 10 0 ACAERN OCC[C@@H]1C[C@@H]1CCO 409714 571699215 /nfs/dbraw/zinc/69/92/15/571699215.db2.gz LKRXDYSBUDKIQM-KNVOCYPGSA-N 0 0 130.187 0.387 10 0 ACAERN COC[C@H](C)[NH+]1CC(C(=O)[O-])C1 70569625 571699251 /nfs/dbraw/zinc/69/92/51/571699251.db2.gz NBDHKLABQZDLFN-LURJTMIESA-N 0 0 173.212 0.038 10 0 ACAERN C[C@H]1CN(CCC[C@@H](C)O)C(=O)O1 687716646 571699285 /nfs/dbraw/zinc/69/92/85/571699285.db2.gz VOUJNUOQIRNVDY-SFYZADRCSA-N 0 0 187.239 0.988 10 0 ACAERN Cn1ncc(NC(=O)C(F)(F)F)n1 169802263 571699289 /nfs/dbraw/zinc/69/92/89/571699289.db2.gz RTNJYOFQMPXKBC-UHFFFAOYSA-N 0 0 194.116 0.316 10 0 ACAERN C[C@H](Oc1ccccc1)[C@H]([NH3+])C(=O)[O-] 168255459 571699297 /nfs/dbraw/zinc/69/92/97/571699297.db2.gz UYJIDGCMMLRNQL-CBAPKCEASA-N 0 0 195.218 0.866 10 0 ACAERN O=C([O-])C1C[NH+](CCCCCO)C1 70569559 571699376 /nfs/dbraw/zinc/69/93/76/571699376.db2.gz QNULXPKPTZEBBZ-UHFFFAOYSA-N 0 0 187.239 0.165 10 0 ACAERN OCC[C@@H]1OCCCC[C@H]1O 38885019 571699396 /nfs/dbraw/zinc/69/93/96/571699396.db2.gz VINXIAPQGINHHR-SFYZADRCSA-N 0 0 160.213 0.299 10 0 ACAERN COC(OC)[C@@H](C)[NH2+][C@@H](C)C(=O)[O-] 70622820 571700377 /nfs/dbraw/zinc/70/03/77/571700377.db2.gz FQCNOZUVNKYYAA-NTSWFWBYSA-N 0 0 191.227 0.057 10 0 ACAERN CNC(=O)C[C@@H](CO)c1ccccc1 168327674 571700353 /nfs/dbraw/zinc/70/03/53/571700353.db2.gz FQOOLLLPFKROGB-JTQLQIEISA-N 0 0 193.246 0.899 10 0 ACAERN O=C1N[C@]2(CCCOC2)CCO1 213990046 571699648 /nfs/dbraw/zinc/69/96/48/571699648.db2.gz CUNYMVFDOTXOQK-MRVPVSSYSA-N 0 0 171.196 0.666 10 0 ACAERN COC(OC)[C@H](C)NCc1cc[nH]n1 70622199 571699718 /nfs/dbraw/zinc/69/97/18/571699718.db2.gz GJLRJRZCCJHATD-ZETCQYMHSA-N 0 0 199.254 0.507 10 0 ACAERN OC[C@]1(O)C[C@@H]2CC[C@H]1C2 405058 571699743 /nfs/dbraw/zinc/69/97/43/571699743.db2.gz ILDVNMWUOBFWDM-GJMOJQLCSA-N 0 0 142.198 0.530 10 0 ACAERN C[NH2+][C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 70620602 571699763 /nfs/dbraw/zinc/69/97/63/571699763.db2.gz RBVZKYGYDDDUHG-YWIQKCBGSA-N 0 0 169.224 0.705 10 0 ACAERN NCC[NH2+][C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 70620516 571699831 /nfs/dbraw/zinc/69/98/31/571699831.db2.gz HLJKSXQLKPYRPD-UYXSQOIJSA-N 0 0 198.266 0.034 10 0 ACAERN CC(C)OCC[NH+]1CC(C(=O)[O-])C1 70569796 571699875 /nfs/dbraw/zinc/69/98/75/571699875.db2.gz IESVJHLNLGCAQR-UHFFFAOYSA-N 0 0 187.239 0.428 10 0 ACAERN CC[C@@H](COC)NC(=O)n1ccnc1 70621278 571699893 /nfs/dbraw/zinc/69/98/93/571699893.db2.gz GWKXRHOVVSNKJW-QMMMGPOBSA-N 0 0 197.238 0.866 10 0 ACAERN O[C@@H]1C[C@@H]2C=CC[C@@H]2O1 38886742 571699896 /nfs/dbraw/zinc/69/98/96/571699896.db2.gz LBCASPPRURMZJK-ACZMJKKPSA-N 0 0 126.155 0.670 10 0 ACAERN CC1=N[C@@H]2C=C(N)SC2=NC1=O 100116068 571700200 /nfs/dbraw/zinc/70/02/00/571700200.db2.gz VPJQTOKIYOEFTK-SCSAIBSYSA-N 0 0 181.220 0.302 10 0 ACAERN CC1(C)CNC(=O)CC(C)(C)N1O 436629 571700203 /nfs/dbraw/zinc/70/02/03/571700203.db2.gz JKUHZEQDSDGIBW-UHFFFAOYSA-N 0 0 186.255 0.755 10 0 ACAERN CC[C@@H](COC)[NH2+]CC(=O)[O-] 70623809 571700257 /nfs/dbraw/zinc/70/02/57/571700257.db2.gz SEHGHHMLYZNMGQ-LURJTMIESA-N 0 0 161.201 0.086 10 0 ACAERN CC[C@](N)(COC)c1noc(C)n1 70624802 571700318 /nfs/dbraw/zinc/70/03/18/571700318.db2.gz DFYKGTABSDNHON-QMMMGPOBSA-N 0 0 185.227 0.588 10 0 ACAERN CCOC(=O)Cn1[nH]ccc1=O 100138039 571700328 /nfs/dbraw/zinc/70/03/28/571700328.db2.gz SJPGSVKAOYRULM-UHFFFAOYSA-N 0 0 170.168 0.152 10 0 ACAERN CCc1nc([C@](N)(CC)COC)no1 70624804 571700415 /nfs/dbraw/zinc/70/04/15/571700415.db2.gz ANKMZBUKRKMICJ-VIFPVBQESA-N 0 0 199.254 0.842 10 0 ACAERN Cc1nnc(CN[C@@H](C)C[C@@H](C)O)o1 235245480 571700723 /nfs/dbraw/zinc/70/07/23/571700723.db2.gz CHUWPPOFGKKKSQ-NKWVEPMBSA-N 0 0 199.254 0.627 10 0 ACAERN COC(OC)[C@H](C)[NH2+]CCC(=O)[O-] 70622691 571700773 /nfs/dbraw/zinc/70/07/73/571700773.db2.gz LZWQEQJKLMCKRV-LURJTMIESA-N 0 0 191.227 0.058 10 0 ACAERN CC[C@@H](COC)NCc1nc(C)no1 70624177 571700794 /nfs/dbraw/zinc/70/07/94/571700794.db2.gz BLWWGAGBVBXABY-QMMMGPOBSA-N 0 0 199.254 0.893 10 0 ACAERN CC[C@](N)(COC)c1ncon1 70624800 571700856 /nfs/dbraw/zinc/70/08/56/571700856.db2.gz VVKYAXAZXAUTIY-ZETCQYMHSA-N 0 0 171.200 0.280 10 0 ACAERN COC(OC)[C@@H](C)[NH2+]CCC(=O)[O-] 70622692 571700863 /nfs/dbraw/zinc/70/08/63/571700863.db2.gz LZWQEQJKLMCKRV-ZCFIWIBFSA-N 0 0 191.227 0.058 10 0 ACAERN COC(OC)[C@H](C)Nc1cnn(C)c1 70622709 571700915 /nfs/dbraw/zinc/70/09/15/571700915.db2.gz GTIABHIRXCGTAM-ZETCQYMHSA-N 0 0 199.254 0.839 10 0 ACAERN C/C(=C/C[NH2+]CC[C@@H](C)O)C(=O)[O-] 235245612 571700916 /nfs/dbraw/zinc/70/09/16/571700916.db2.gz BYSVIITUEVVSIO-LSFDQVSLSA-N 0 0 187.239 0.378 10 0 ACAERN COc1c(C=O)cc(N)c(O)c1OC 213998908 571700928 /nfs/dbraw/zinc/70/09/28/571700928.db2.gz HZKCTIJQVQJSEN-UHFFFAOYSA-N 0 0 197.190 0.804 10 0 ACAERN C[C@@H]1CCC[N@@H+]1CC[C@@H](O)C(=O)[O-] 235245142 571701031 /nfs/dbraw/zinc/70/10/31/571701031.db2.gz UWKBWFCQNFZYCX-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN COC(OC)[C@H](C)Nc1ccn(C)n1 70622755 571701128 /nfs/dbraw/zinc/70/11/28/571701128.db2.gz YOHXTEGAYNZAJA-ZETCQYMHSA-N 0 0 199.254 0.839 10 0 ACAERN COC(OC)[C@H](C)[NH2+][C@@H](C)C(=O)[O-] 70622819 571701321 /nfs/dbraw/zinc/70/13/21/571701321.db2.gz FQCNOZUVNKYYAA-WDSKDSINSA-N 0 0 191.227 0.057 10 0 ACAERN CC[C@H](COC)NCc1nc(C)no1 70624178 571701403 /nfs/dbraw/zinc/70/14/03/571701403.db2.gz BLWWGAGBVBXABY-MRVPVSSYSA-N 0 0 199.254 0.893 10 0 ACAERN C[C@@H](OCC1([NH3+])CCCC1)C(=O)[O-] 235240016 571701972 /nfs/dbraw/zinc/70/19/72/571701972.db2.gz IVRQAMMUMOURQG-SSDOTTSWSA-N 0 0 187.239 0.748 10 0 ACAERN CC1=N[C@H]2C=C(N)SC2=NC1=O 100116071 571701573 /nfs/dbraw/zinc/70/15/73/571701573.db2.gz VPJQTOKIYOEFTK-BYPYZUCNSA-N 0 0 181.220 0.302 10 0 ACAERN C[C@@H](OCC[C@@H]1CC[NH2+]C1)C(=O)[O-] 235244361 571701646 /nfs/dbraw/zinc/70/16/46/571701646.db2.gz AITBDNYRKGVPGY-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN CC[C@@](N)(COC)c1ncon1 70624799 571701647 /nfs/dbraw/zinc/70/16/47/571701647.db2.gz VVKYAXAZXAUTIY-SSDOTTSWSA-N 0 0 171.200 0.280 10 0 ACAERN COC(OC)[C@@H](C)Nc1cn[nH]c1 70622712 571701708 /nfs/dbraw/zinc/70/17/08/571701708.db2.gz PWHMQFZIZHSAJH-ZCFIWIBFSA-N 0 0 185.227 0.829 10 0 ACAERN CC[C@H](COC)Nc1ncc(N)cn1 70625082 571701764 /nfs/dbraw/zinc/70/17/64/571701764.db2.gz SQEMLUPWUXXYHF-MRVPVSSYSA-N 0 0 196.254 0.896 10 0 ACAERN CCC(=O)CC1OCCO1 206660680 571701995 /nfs/dbraw/zinc/70/19/95/571701995.db2.gz VZPWYXJVDMACRI-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN CC[C@@](N)(COC)c1noc(C)n1 70624801 571701893 /nfs/dbraw/zinc/70/18/93/571701893.db2.gz DFYKGTABSDNHON-MRVPVSSYSA-N 0 0 185.227 0.588 10 0 ACAERN CC(C)n1ccnc1[C@H](O)CO 725373759 571701894 /nfs/dbraw/zinc/70/18/94/571701894.db2.gz ACHWMYIZHFKUCE-SSDOTTSWSA-N 0 0 170.212 0.490 10 0 ACAERN COC(OC)[C@H](C)Nc1cn[nH]c1 70622711 571701910 /nfs/dbraw/zinc/70/19/10/571701910.db2.gz PWHMQFZIZHSAJH-LURJTMIESA-N 0 0 185.227 0.829 10 0 ACAERN c1ccc2c(c1)OCCN1CCN[C@@H]21 22876905 571701941 /nfs/dbraw/zinc/70/19/41/571701941.db2.gz GNWZFEPAZDEVHW-LLVKDONJSA-N 0 0 190.246 0.983 10 0 ACAERN COC(OC)[C@@H](C)Nc1cnn(C)c1 70622710 571701967 /nfs/dbraw/zinc/70/19/67/571701967.db2.gz GTIABHIRXCGTAM-SSDOTTSWSA-N 0 0 199.254 0.839 10 0 ACAERN COC(OC)[C@H](C)[NH2+][C@H](C)C(=O)[O-] 70622821 571702189 /nfs/dbraw/zinc/70/21/89/571702189.db2.gz FQCNOZUVNKYYAA-RITPCOANSA-N 0 0 191.227 0.057 10 0 ACAERN COC(OC)[C@@H](C)[NH2+][C@H](C)C(=O)[O-] 70622822 571702258 /nfs/dbraw/zinc/70/22/58/571702258.db2.gz FQCNOZUVNKYYAA-PHDIDXHHSA-N 0 0 191.227 0.057 10 0 ACAERN Nc1cnn2c1[C@H]1C[C@H]1CC2 19578995 571702577 /nfs/dbraw/zinc/70/25/77/571702577.db2.gz FJTJAAQGYSJCCY-RITPCOANSA-N 0 0 149.197 0.973 10 0 ACAERN CC[C@@H](COC)Nc1ncc(N)cn1 70625081 571702626 /nfs/dbraw/zinc/70/26/26/571702626.db2.gz SQEMLUPWUXXYHF-QMMMGPOBSA-N 0 0 196.254 0.896 10 0 ACAERN CC[C@H](COC)NCc1nc[nH]n1 70624170 571702651 /nfs/dbraw/zinc/70/26/51/571702651.db2.gz RMFXGNMJVKAYOJ-SSDOTTSWSA-N 0 0 184.243 0.319 10 0 ACAERN CC[C@@H](COC)NCc1nc[nH]n1 70624169 571702670 /nfs/dbraw/zinc/70/26/70/571702670.db2.gz RMFXGNMJVKAYOJ-ZETCQYMHSA-N 0 0 184.243 0.319 10 0 ACAERN Cc1ccc([C@H](O)[C@@H](C)O)cn1 235243268 571702716 /nfs/dbraw/zinc/70/27/16/571702716.db2.gz WAXXHZUOARRNDY-VXNVDRBHSA-N 0 0 167.208 0.804 10 0 ACAERN CCc1nc([C@@](N)(CC)COC)no1 70624803 571702742 /nfs/dbraw/zinc/70/27/42/571702742.db2.gz ANKMZBUKRKMICJ-SECBINFHSA-N 0 0 199.254 0.842 10 0 ACAERN CC[C@H](COC)[NH2+]CC(=O)[O-] 70623810 571702762 /nfs/dbraw/zinc/70/27/62/571702762.db2.gz SEHGHHMLYZNMGQ-ZCFIWIBFSA-N 0 0 161.201 0.086 10 0 ACAERN CC(C)n1cncc1[C@@H](C[NH3+])C(=O)[O-] 214023914 571702908 /nfs/dbraw/zinc/70/29/08/571702908.db2.gz INFPHDUJVAMASY-SSDOTTSWSA-N 0 0 197.238 0.591 10 0 ACAERN COC(OC)[C@@H](C)Nc1ccn(C)n1 70622756 571702909 /nfs/dbraw/zinc/70/29/09/571702909.db2.gz YOHXTEGAYNZAJA-SSDOTTSWSA-N 0 0 199.254 0.839 10 0 ACAERN Cc1c([C@H]([NH3+])CCC(=O)[O-])ncn1C 214023484 571703074 /nfs/dbraw/zinc/70/30/74/571703074.db2.gz SNUAWJJGKYLJNW-SSDOTTSWSA-N 0 0 197.238 0.593 10 0 ACAERN [NH3+]CCOc1noc2cc(O)ccc12 250039555 571703205 /nfs/dbraw/zinc/70/32/05/571703205.db2.gz WXSDTKLQHWMJEK-UHFFFAOYSA-N 0 0 194.190 0.871 10 0 ACAERN CCSc1ccnc(=O)[nH]1 22755099 571703220 /nfs/dbraw/zinc/70/32/20/571703220.db2.gz DDKQZCIPVFDUPC-UHFFFAOYSA-N 0 0 156.210 0.882 10 0 ACAERN Cc1nc(CN[C@@H](C)C[C@@H](C)O)no1 235245590 571703225 /nfs/dbraw/zinc/70/32/25/571703225.db2.gz UNSMXWTUFWXUAP-NKWVEPMBSA-N 0 0 199.254 0.627 10 0 ACAERN COC(=O)c1ccc(=O)n2c1CCC2 39039156 571703481 /nfs/dbraw/zinc/70/34/81/571703481.db2.gz OHDXOCXOFHYAAT-UHFFFAOYSA-N 0 0 193.202 0.581 10 0 ACAERN O=c1[n-]nc(CC[C@H]2CCCC[NH2+]2)o1 214026437 571703543 /nfs/dbraw/zinc/70/35/43/571703543.db2.gz TYANSNSEGUGQIW-SSDOTTSWSA-N 0 0 197.238 0.438 10 0 ACAERN O=C1CC[C@@H](CNCC(F)(F)F)N1 70628330 571703719 /nfs/dbraw/zinc/70/37/19/571703719.db2.gz SHDVBEHUXZWXQO-YFKPBYRVSA-N 0 0 196.172 0.417 10 0 ACAERN CNC(=O)C[C@H](CO)c1ccccc1 168327759 571703731 /nfs/dbraw/zinc/70/37/31/571703731.db2.gz FQOOLLLPFKROGB-SNVBAGLBSA-N 0 0 193.246 0.899 10 0 ACAERN CC(C)c1c([C@H]([NH3+])C(=O)[O-])ncn1C 214023772 571703786 /nfs/dbraw/zinc/70/37/86/571703786.db2.gz GSNBIZDHJIVEDU-LURJTMIESA-N 0 0 197.238 0.628 10 0 ACAERN C[C@@H](Cc1nnn(C)n1)C[C@@H](C)O 235239938 571703894 /nfs/dbraw/zinc/70/38/94/571703894.db2.gz BXWCDGWZBMZTDX-RNFRBKRXSA-N 0 0 184.243 0.160 10 0 ACAERN C[C@@H](Cc1cn(C)nn1)C[C@@H](C)O 235239880 571703905 /nfs/dbraw/zinc/70/39/05/571703905.db2.gz VVMVBENHMXNZLU-HTQZYQBOSA-N 0 0 183.255 0.765 10 0 ACAERN O=c1[n-]nc(CCC2CC[NH2+]CC2)o1 214026293 571703935 /nfs/dbraw/zinc/70/39/35/571703935.db2.gz LMQQDIZFNJGALU-UHFFFAOYSA-N 0 0 197.238 0.295 10 0 ACAERN CCC[C@@H](COC)NCC(=O)OC 70625698 571703956 /nfs/dbraw/zinc/70/39/56/571703956.db2.gz SDPLQNQMXROVDG-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN Cc1c([C@@H](C[NH3+])CC(=O)[O-])ncn1C 214023685 571704034 /nfs/dbraw/zinc/70/40/34/571704034.db2.gz VORMAKYSURXBCJ-SSDOTTSWSA-N 0 0 197.238 0.246 10 0 ACAERN O=c1[n-]nc(CC[C@@H]2CCCC[NH2+]2)o1 214026381 571704101 /nfs/dbraw/zinc/70/41/01/571704101.db2.gz TYANSNSEGUGQIW-ZETCQYMHSA-N 0 0 197.238 0.438 10 0 ACAERN CC(C)c1c([C@@H]([NH3+])C(=O)[O-])ncn1C 214023837 571704108 /nfs/dbraw/zinc/70/41/08/571704108.db2.gz GSNBIZDHJIVEDU-ZCFIWIBFSA-N 0 0 197.238 0.628 10 0 ACAERN Cc1ncc([C@H]([NH3+])C(=O)[O-])n1C(C)C 214024046 571704390 /nfs/dbraw/zinc/70/43/90/571704390.db2.gz BIDYXDADNGLLTF-QMMMGPOBSA-N 0 0 197.238 0.857 10 0 ACAERN CC(C)n1cncc1[C@H](C[NH3+])C(=O)[O-] 214023973 571704407 /nfs/dbraw/zinc/70/44/07/571704407.db2.gz INFPHDUJVAMASY-ZETCQYMHSA-N 0 0 197.238 0.591 10 0 ACAERN CCC[C@@H](COC)[NH2+]CCC(=O)[O-] 70625700 571704737 /nfs/dbraw/zinc/70/47/37/571704737.db2.gz UKYYFGBNISRHIR-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN COC(=O)/C(C)=C/[C@@H](CCO)OC 214045399 571705844 /nfs/dbraw/zinc/70/58/44/571705844.db2.gz OUUHEPIOQCQTSK-HYDMIIDASA-N 0 0 188.223 0.503 10 0 ACAERN CC(=O)N1CC[C@@H]([C@@H](C)CCO)C1 214049241 571706739 /nfs/dbraw/zinc/70/67/39/571706739.db2.gz ZQNOCPQHDPGJHL-WCBMZHEXSA-N 0 0 185.267 0.873 10 0 ACAERN CCC[C@@H](COC)Nc1nnnn1C 70626102 571705079 /nfs/dbraw/zinc/70/50/79/571705079.db2.gz YWSCRISVEQTFJX-ZETCQYMHSA-N 0 0 199.258 0.437 10 0 ACAERN OCC1=CC=CC=C(CO)O1 206692839 571705148 /nfs/dbraw/zinc/70/51/48/571705148.db2.gz LFXZSNBICBXBDV-UHFFFAOYSA-N 0 0 154.165 0.325 10 0 ACAERN CCC[C@H](COC)Nc1nnnn1C 70626103 571705172 /nfs/dbraw/zinc/70/51/72/571705172.db2.gz YWSCRISVEQTFJX-SSDOTTSWSA-N 0 0 199.258 0.437 10 0 ACAERN O=C1NC[C@]2(CCCSC2)N1 214040946 571707079 /nfs/dbraw/zinc/70/70/79/571707079.db2.gz PTQMQHVSMLPQFA-ZETCQYMHSA-N 0 0 172.253 0.565 10 0 ACAERN C[C@@H](OC[C@@H]1CCC[NH2+]1)C(=O)[O-] 235248072 571705259 /nfs/dbraw/zinc/70/52/59/571705259.db2.gz OLGCVDKGZOGEII-RQJHMYQMSA-N 0 0 173.212 0.228 10 0 ACAERN O=C1CC[C@@H](CNCC(F)F)N1 70628378 571705414 /nfs/dbraw/zinc/70/54/14/571705414.db2.gz HDDHOXWCYCLXTD-YFKPBYRVSA-N 0 0 178.182 0.120 10 0 ACAERN Nc1ccc2c(c1)S(=O)(=O)CCC2 214046258 571705294 /nfs/dbraw/zinc/70/52/94/571705294.db2.gz OJKYKNCELUERLN-UHFFFAOYSA-N 0 0 197.259 0.989 10 0 ACAERN O=C1CC[C@H](CNCC(F)F)N1 70628379 571705324 /nfs/dbraw/zinc/70/53/24/571705324.db2.gz HDDHOXWCYCLXTD-RXMQYKEDSA-N 0 0 178.182 0.120 10 0 ACAERN CC[C@H](CO)[C@H]1CCN(C(C)=O)C1 214049168 571707263 /nfs/dbraw/zinc/70/72/63/571707263.db2.gz NXRWXYSBFQELPO-ZJUUUORDSA-N 0 0 185.267 0.873 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@@H](CO)C(C)C 214048012 571705723 /nfs/dbraw/zinc/70/57/23/571705723.db2.gz YKROSURCVVKYDL-VHSXEESVSA-N 0 0 185.267 0.872 10 0 ACAERN COC(=O)/C(C)=C/[C@H](CCO)OC 214045512 571707086 /nfs/dbraw/zinc/70/70/86/571707086.db2.gz OUUHEPIOQCQTSK-CZEYKFRCSA-N 0 0 188.223 0.503 10 0 ACAERN CC[C@@H](CO)[C@@H]1CCN(C(C)=O)C1 214048987 571705594 /nfs/dbraw/zinc/70/55/94/571705594.db2.gz NXRWXYSBFQELPO-VHSXEESVSA-N 0 0 185.267 0.873 10 0 ACAERN CCN(CC)c1nc(CN)cc(=O)[nH]1 70628593 571705628 /nfs/dbraw/zinc/70/56/28/571705628.db2.gz HSKWRNWIXMUKPW-UHFFFAOYSA-N 0 0 196.254 0.075 10 0 ACAERN CC(=O)N1CC[C@H]1[C@@H](CO)C(C)C 214047895 571705669 /nfs/dbraw/zinc/70/56/69/571705669.db2.gz YKROSURCVVKYDL-UWVGGRQHSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@@H](CCO)C1CN(C(C)=O)C1 214049628 571705716 /nfs/dbraw/zinc/70/57/16/571705716.db2.gz NDTRCQMNMMIGSU-VIFPVBQESA-N 0 0 185.267 0.873 10 0 ACAERN CO[C@@H](C)C(=O)N[C@H]1C[C@@H](OC)C1 394219976 571705735 /nfs/dbraw/zinc/70/57/35/571705735.db2.gz GRVFAKZHRHQVCP-BIIVOSGPSA-N 0 0 187.239 0.315 10 0 ACAERN COc1ncnc2nc(N)ccc12 725378480 571705787 /nfs/dbraw/zinc/70/57/87/571705787.db2.gz REZUYPAXXMRQTA-UHFFFAOYSA-N 0 0 176.179 0.616 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCN(C)C(=O)C1 214045459 571705797 /nfs/dbraw/zinc/70/57/97/571705797.db2.gz NWNGADWPBYCVNH-WPRPVWTQSA-N 0 0 185.267 0.872 10 0 ACAERN CC(=O)N1CCC[C@@H]([C@@H](C)CO)C1 214048739 571705922 /nfs/dbraw/zinc/70/59/22/571705922.db2.gz OFXUVCPYOZTQKS-WCBMZHEXSA-N 0 0 185.267 0.873 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CCCN(C)C1=O 214045867 571705925 /nfs/dbraw/zinc/70/59/25/571705925.db2.gz OPTQNPIXJVPKBF-IUCAKERBSA-N 0 0 185.267 0.872 10 0 ACAERN COC(=O)N1CC[C@H]1[C@@H](O)C1CC1 214040912 571705944 /nfs/dbraw/zinc/70/59/44/571705944.db2.gz NNAAWRSSSGYFQT-YUMQZZPRSA-N 0 0 185.223 0.598 10 0 ACAERN O=C1NCC2(CCSCC2)N1 214040811 571705959 /nfs/dbraw/zinc/70/59/59/571705959.db2.gz NXKTVEKGIRQLPX-UHFFFAOYSA-N 0 0 172.253 0.565 10 0 ACAERN CC(=O)N1CC[C@@H]1[C@H](CO)C(C)C 214047954 571705961 /nfs/dbraw/zinc/70/59/61/571705961.db2.gz YKROSURCVVKYDL-NXEZZACHSA-N 0 0 185.267 0.872 10 0 ACAERN COC(=O)N1CC[C@H]1[C@H](O)C1CC1 214040799 571705973 /nfs/dbraw/zinc/70/59/73/571705973.db2.gz NNAAWRSSSGYFQT-JGVFFNPUSA-N 0 0 185.223 0.598 10 0 ACAERN CC(=O)N1CC([C@H](CO)C(C)C)C1 214049497 571705975 /nfs/dbraw/zinc/70/59/75/571705975.db2.gz BIRJQJQFYMKMMJ-SNVBAGLBSA-N 0 0 185.267 0.729 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@H](O)C1CC1 214040745 571706057 /nfs/dbraw/zinc/70/60/57/571706057.db2.gz NNAAWRSSSGYFQT-HTQZYQBOSA-N 0 0 185.223 0.598 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCCN(C)C1=O 214045984 571706063 /nfs/dbraw/zinc/70/60/63/571706063.db2.gz OPTQNPIXJVPKBF-BDAKNGLRSA-N 0 0 185.267 0.872 10 0 ACAERN O=C1NCC[C@@]2(CCSC2)N1 214040726 571706088 /nfs/dbraw/zinc/70/60/88/571706088.db2.gz BOTYOORTBAZGED-ZETCQYMHSA-N 0 0 172.253 0.565 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCCN(C)C1=O 214045930 571706097 /nfs/dbraw/zinc/70/60/97/571706097.db2.gz OPTQNPIXJVPKBF-DTWKUNHWSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@@H](OC[C@@H]1CC[NH2+]C1)C(=O)[O-] 235248463 571706105 /nfs/dbraw/zinc/70/61/05/571706105.db2.gz SSXBCAXMHMBIDQ-RNFRBKRXSA-N 0 0 173.212 0.086 10 0 ACAERN CC(=O)N1CCC[C@@H]([C@H](C)CO)C1 214048798 571706198 /nfs/dbraw/zinc/70/61/98/571706198.db2.gz OFXUVCPYOZTQKS-PSASIEDQSA-N 0 0 185.267 0.873 10 0 ACAERN CCN1CCN(CCCO)C1=O 214036991 571706282 /nfs/dbraw/zinc/70/62/82/571706282.db2.gz SAOZBRJEOOIOFF-UHFFFAOYSA-N 0 0 172.228 0.126 10 0 ACAERN CC(C)(F)CCS(=O)(=O)CC[NH3+] 214047522 571706322 /nfs/dbraw/zinc/70/63/22/571706322.db2.gz FTRLQDRWTWYJNY-UHFFFAOYSA-N 0 0 197.275 0.498 10 0 ACAERN CC(=O)N1CC([C@@H](C)CCCO)C1 214049781 571706330 /nfs/dbraw/zinc/70/63/30/571706330.db2.gz SWBJMEFCFKPUQA-QMMMGPOBSA-N 0 0 185.267 0.873 10 0 ACAERN CC(=O)N1CC[C@@H]([C@H](C)CCO)C1 214049300 571706361 /nfs/dbraw/zinc/70/63/61/571706361.db2.gz ZQNOCPQHDPGJHL-PSASIEDQSA-N 0 0 185.267 0.873 10 0 ACAERN CC[C@H](CCO)C1CN(C(C)=O)C1 214049689 571706373 /nfs/dbraw/zinc/70/63/73/571706373.db2.gz NDTRCQMNMMIGSU-SECBINFHSA-N 0 0 185.267 0.873 10 0 ACAERN CC(=O)N1CC[C@H]([C@@H](C)CCO)C1 214049361 571706382 /nfs/dbraw/zinc/70/63/82/571706382.db2.gz ZQNOCPQHDPGJHL-WPRPVWTQSA-N 0 0 185.267 0.873 10 0 ACAERN CCCN1CCN(CCO)C1=O 214037073 571706660 /nfs/dbraw/zinc/70/66/60/571706660.db2.gz WIVCKZUWDOBMRS-UHFFFAOYSA-N 0 0 172.228 0.126 10 0 ACAERN O=C1NCC[C@]2(CCSC2)N1 214040675 571706664 /nfs/dbraw/zinc/70/66/64/571706664.db2.gz BOTYOORTBAZGED-SSDOTTSWSA-N 0 0 172.253 0.565 10 0 ACAERN CC(=O)N1CCC[C@H]([C@H](C)CO)C1 214048901 571706751 /nfs/dbraw/zinc/70/67/51/571706751.db2.gz OFXUVCPYOZTQKS-SCZZXKLOSA-N 0 0 185.267 0.873 10 0 ACAERN COC(=O)N1CC([C@@H](O)C2CC2)C1 214044152 571706950 /nfs/dbraw/zinc/70/69/50/571706950.db2.gz AJWJSKGMKJIIMV-QMMMGPOBSA-N 0 0 185.223 0.456 10 0 ACAERN CC[C@@H](CO)[C@H]1CCN(C(C)=O)C1 214049107 571707021 /nfs/dbraw/zinc/70/70/21/571707021.db2.gz NXRWXYSBFQELPO-UWVGGRQHSA-N 0 0 185.267 0.873 10 0 ACAERN CC[C@H](CO)[C@@H]1CCN(C(C)=O)C1 214049039 571707162 /nfs/dbraw/zinc/70/71/62/571707162.db2.gz NXRWXYSBFQELPO-NXEZZACHSA-N 0 0 185.267 0.873 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCN(C)C(=O)C1 214045404 571707259 /nfs/dbraw/zinc/70/72/59/571707259.db2.gz NWNGADWPBYCVNH-PSASIEDQSA-N 0 0 185.267 0.872 10 0 ACAERN COC(=O)N1CC([C@H](O)C2CC2)C1 214044097 571707299 /nfs/dbraw/zinc/70/72/99/571707299.db2.gz AJWJSKGMKJIIMV-MRVPVSSYSA-N 0 0 185.223 0.456 10 0 ACAERN CC(=O)[C@@H](CCO)C[C@@H](C)O 235254304 571707344 /nfs/dbraw/zinc/70/73/44/571707344.db2.gz HGZOZQOCFBWNQO-SVRRBLITSA-N 0 0 160.213 0.345 10 0 ACAERN CC(=O)N1CCC[C@H]([C@@H](C)CO)C1 214048854 571707358 /nfs/dbraw/zinc/70/73/58/571707358.db2.gz OFXUVCPYOZTQKS-WPRPVWTQSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@@H](OC[C@H]1CC[NH2+]C1)C(=O)[O-] 235250973 571707388 /nfs/dbraw/zinc/70/73/88/571707388.db2.gz SSXBCAXMHMBIDQ-RQJHMYQMSA-N 0 0 173.212 0.086 10 0 ACAERN CC(=O)N1CC([C@H](C)CCCO)C1 214049837 571707404 /nfs/dbraw/zinc/70/74/04/571707404.db2.gz SWBJMEFCFKPUQA-MRVPVSSYSA-N 0 0 185.267 0.873 10 0 ACAERN CC(=O)N1CC([C@@H](CO)C(C)C)C1 214049556 571707436 /nfs/dbraw/zinc/70/74/36/571707436.db2.gz BIRJQJQFYMKMMJ-JTQLQIEISA-N 0 0 185.267 0.729 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@@H](O)C1CC1 214040854 571707498 /nfs/dbraw/zinc/70/74/98/571707498.db2.gz NNAAWRSSSGYFQT-SFYZADRCSA-N 0 0 185.223 0.598 10 0 ACAERN CC(=O)N1CC[C@H]1[C@H](CO)C(C)C 214047833 571707528 /nfs/dbraw/zinc/70/75/28/571707528.db2.gz YKROSURCVVKYDL-ZJUUUORDSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@@H](O)C(=O)CCc1cnn(C)c1 235253424 571707551 /nfs/dbraw/zinc/70/75/51/571707551.db2.gz BKGNBSGUTFINOU-SSDOTTSWSA-N 0 0 182.223 0.303 10 0 ACAERN COc1ncc(Cl)c(C=O)n1 214042271 571707741 /nfs/dbraw/zinc/70/77/41/571707741.db2.gz PNHHEHPJSZHILR-UHFFFAOYSA-N 0 0 172.571 0.951 10 0 ACAERN COC(=O)/C(C)=C\[C@H](CCO)OC 214045568 571707777 /nfs/dbraw/zinc/70/77/77/571707777.db2.gz OUUHEPIOQCQTSK-UAPHAKCISA-N 0 0 188.223 0.503 10 0 ACAERN C[C@@H](O)C(=O)CCc1nccn1C 235253478 571708046 /nfs/dbraw/zinc/70/80/46/571708046.db2.gz FPARDWZIBZRPBD-SSDOTTSWSA-N 0 0 182.223 0.303 10 0 ACAERN Cc1nc(CN[C@H](C)C[C@@H](C)O)no1 235248529 571708061 /nfs/dbraw/zinc/70/80/61/571708061.db2.gz UNSMXWTUFWXUAP-RNFRBKRXSA-N 0 0 199.254 0.627 10 0 ACAERN C[C@@H](O)C(=O)CC[C@H]1CCCO1 235253218 571708163 /nfs/dbraw/zinc/70/81/63/571708163.db2.gz YBEVHPWZDJSWGL-HTQZYQBOSA-N 0 0 172.224 0.896 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CC[C@@H](C)O 235246154 571708240 /nfs/dbraw/zinc/70/82/40/571708240.db2.gz DDWNSIAAUHHIQI-WVXIBAHESA-N 0 0 187.239 0.378 10 0 ACAERN C[C@@H]1CC(=O)N(CCCCO)C1=O 103974754 571708249 /nfs/dbraw/zinc/70/82/49/571708249.db2.gz RVNAXNCOXFIMHG-SSDOTTSWSA-N 0 0 185.223 0.154 10 0 ACAERN CC(C)c1c([C@@H]([NH3+])CCO)ncn1C 214053241 571708327 /nfs/dbraw/zinc/70/83/27/571708327.db2.gz AGVOQPGUWUONGB-QMMMGPOBSA-N 0 0 197.282 0.926 10 0 ACAERN C[C@@H](O)C[NH2+]Cc1occc1C(=O)[O-] 235249491 571708422 /nfs/dbraw/zinc/70/84/22/571708422.db2.gz PYUCOHLNALYRGK-ZCFIWIBFSA-N 0 0 199.206 0.448 10 0 ACAERN C[C@@H](O)C(=O)CC[C@@H]1CCCO1 235253175 571708440 /nfs/dbraw/zinc/70/84/40/571708440.db2.gz YBEVHPWZDJSWGL-SFYZADRCSA-N 0 0 172.224 0.896 10 0 ACAERN CC[C@@]1(C(=O)[O-])COCC[C@H]1[NH3+] 214053234 571708597 /nfs/dbraw/zinc/70/85/97/571708597.db2.gz MWPNAQPJHSGEJA-HTRCEHHLSA-N 0 0 173.212 0.215 10 0 ACAERN CC(=O)N1CC[C@H]([C@@H](O)C(C)C)C1 214053543 571708691 /nfs/dbraw/zinc/70/86/91/571708691.db2.gz LJJBWERZUDAGLQ-UWVGGRQHSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@]1(C(=O)[O-])CCOC[C@H]1[NH3+] 214053593 571708725 /nfs/dbraw/zinc/70/87/25/571708725.db2.gz WRBXOMQNCASNPR-SVRRBLITSA-N 0 0 173.212 0.215 10 0 ACAERN C[NH+]1CC([C@@H](C(O)O)C2CCC2)C1 214054438 571708753 /nfs/dbraw/zinc/70/87/53/571708753.db2.gz QEEXBXNJSHUYBT-VIFPVBQESA-N 0 0 185.267 0.275 10 0 ACAERN O=C1N[C@@]2(CCO1)CCSC2 214060582 571708859 /nfs/dbraw/zinc/70/88/59/571708859.db2.gz JDZATYNVESWDIG-ZETCQYMHSA-N 0 0 173.237 0.992 10 0 ACAERN C[C@@H](O)CC[NH2+]CCCCC(=O)[O-] 235247149 571708882 /nfs/dbraw/zinc/70/88/82/571708882.db2.gz QHZKBYSHZCPJFI-MRVPVSSYSA-N 0 0 189.255 0.602 10 0 ACAERN COC[C@H](C)[NH2+][C@@H](C)CCC(=O)[O-] 70633123 571708925 /nfs/dbraw/zinc/70/89/25/571708925.db2.gz OSFDWHVHWDRZHB-YUMQZZPRSA-N 0 0 189.255 0.864 10 0 ACAERN C[NH+]1CC([C@H](C(O)O)C2CCC2)C1 214054399 571708949 /nfs/dbraw/zinc/70/89/49/571708949.db2.gz QEEXBXNJSHUYBT-SECBINFHSA-N 0 0 185.267 0.275 10 0 ACAERN Cc1nnc(CN[C@H](C)C[C@@H](C)O)o1 235248459 571708953 /nfs/dbraw/zinc/70/89/53/571708953.db2.gz CHUWPPOFGKKKSQ-RNFRBKRXSA-N 0 0 199.254 0.627 10 0 ACAERN C[C@@H](NCC(N)=O)c1nccs1 70634374 571708958 /nfs/dbraw/zinc/70/89/58/571708958.db2.gz CQIMSPWYDHRQAE-RXMQYKEDSA-N 0 0 185.252 0.279 10 0 ACAERN C[C@@H](OCC[C@H]1CC[NH2+]C1)C(=O)[O-] 235244648 571708978 /nfs/dbraw/zinc/70/89/78/571708978.db2.gz AITBDNYRKGVPGY-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN COCC[NH2+][C@H](C)CCC(=O)[O-] 70633096 571709076 /nfs/dbraw/zinc/70/90/76/571709076.db2.gz QBEZJIGSSBVWKU-SSDOTTSWSA-N 0 0 175.228 0.476 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]CCN(C)C 70633065 571709083 /nfs/dbraw/zinc/70/90/83/571709083.db2.gz HPGSVGDOXAGZRP-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN CC[C@@]1(C(=O)[O-])CCOC[C@H]1[NH3+] 214053654 571709167 /nfs/dbraw/zinc/70/91/67/571709167.db2.gz WRBXOMQNCASNPR-HTRCEHHLSA-N 0 0 173.212 0.215 10 0 ACAERN CC(=O)N1CC[C@@H]([C@@H](O)C(C)C)C1 214053410 571709223 /nfs/dbraw/zinc/70/92/23/571709223.db2.gz LJJBWERZUDAGLQ-ZJUUUORDSA-N 0 0 185.267 0.872 10 0 ACAERN O=C1N[C@]2(CCO1)CCSC2 214060514 571709242 /nfs/dbraw/zinc/70/92/42/571709242.db2.gz JDZATYNVESWDIG-SSDOTTSWSA-N 0 0 173.237 0.992 10 0 ACAERN C[C@@H](O)C(=O)CCc1ccnn1C 235253321 571709362 /nfs/dbraw/zinc/70/93/62/571709362.db2.gz UJPUBIJWNMOEHA-SSDOTTSWSA-N 0 0 182.223 0.303 10 0 ACAERN C[C@H](N[C@@H](C)c1nccs1)C(N)=O 70634415 571709382 /nfs/dbraw/zinc/70/93/82/571709382.db2.gz DQLJRRHLBOAULA-WDSKDSINSA-N 0 0 199.279 0.668 10 0 ACAERN CC[C@@]1(C(=O)[O-])COCC[C@@H]1[NH3+] 214053099 571709406 /nfs/dbraw/zinc/70/94/06/571709406.db2.gz MWPNAQPJHSGEJA-POYBYMJQSA-N 0 0 173.212 0.215 10 0 ACAERN CC[C@]1(C(=O)[O-])COCC[C@H]1[NH3+] 214053165 571709497 /nfs/dbraw/zinc/70/94/97/571709497.db2.gz MWPNAQPJHSGEJA-SVRRBLITSA-N 0 0 173.212 0.215 10 0 ACAERN CC[C@]1(C(=O)[O-])COCC[C@@H]1[NH3+] 214053041 571709506 /nfs/dbraw/zinc/70/95/06/571709506.db2.gz MWPNAQPJHSGEJA-XPUUQOCRSA-N 0 0 173.212 0.215 10 0 ACAERN CC(C)c1c([C@H]([NH3+])CCO)ncn1C 214053178 571709516 /nfs/dbraw/zinc/70/95/16/571709516.db2.gz AGVOQPGUWUONGB-MRVPVSSYSA-N 0 0 197.282 0.926 10 0 ACAERN COC[C@H](C)[NH2+][C@H](C)CCC(=O)[O-] 70633124 571709576 /nfs/dbraw/zinc/70/95/76/571709576.db2.gz OSFDWHVHWDRZHB-SFYZADRCSA-N 0 0 189.255 0.864 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]Cc1cc[nH]n1 70633425 571709601 /nfs/dbraw/zinc/70/96/01/571709601.db2.gz GARJBLQVZOGEGL-ZETCQYMHSA-N 0 0 197.238 0.753 10 0 ACAERN Cn1nnnc1N[C@H]1C[C@H]2CC[C@@H]1C2 70633026 571709656 /nfs/dbraw/zinc/70/96/56/571709656.db2.gz RWFYXGQKLKZILD-RNJXMRFFSA-N 0 0 193.254 0.811 10 0 ACAERN CC(=O)N1CC[C@@H]([C@H](O)C(C)C)C1 214053476 571709682 /nfs/dbraw/zinc/70/96/82/571709682.db2.gz LJJBWERZUDAGLQ-NXEZZACHSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@H](CO)[NH2+][C@@H](C)CCC(=O)[O-] 70633220 571709691 /nfs/dbraw/zinc/70/96/91/571709691.db2.gz DXWMBHAALJFQDC-JGVFFNPUSA-N 0 0 189.255 0.600 10 0 ACAERN CCOCC[NH2+][C@H](C)CCC(=O)[O-] 70633322 571709702 /nfs/dbraw/zinc/70/97/02/571709702.db2.gz MGTZHSIHRYGCAO-MRVPVSSYSA-N 0 0 189.255 0.866 10 0 ACAERN CNC(=O)CN[C@H](C)c1nccs1 70634414 571709769 /nfs/dbraw/zinc/70/97/69/571709769.db2.gz HUIBWBDLFMARPY-ZCFIWIBFSA-N 0 0 199.279 0.540 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]C[C@@H](C)O 70633267 571709884 /nfs/dbraw/zinc/70/98/84/571709884.db2.gz SDOWSQQYCDLDEI-NKWVEPMBSA-N 0 0 175.228 0.210 10 0 ACAERN CC[C@]1(C(=O)[O-])CCOC[C@@H]1[NH3+] 214053469 571709961 /nfs/dbraw/zinc/70/99/61/571709961.db2.gz WRBXOMQNCASNPR-XPUUQOCRSA-N 0 0 173.212 0.215 10 0 ACAERN C[C@@H](N[C@H](C)c1nccs1)C(N)=O 70634418 571709980 /nfs/dbraw/zinc/70/99/80/571709980.db2.gz DQLJRRHLBOAULA-PHDIDXHHSA-N 0 0 199.279 0.668 10 0 ACAERN C[C@H](NCC(N)=O)c1nccs1 70634373 571710008 /nfs/dbraw/zinc/71/00/08/571710008.db2.gz CQIMSPWYDHRQAE-YFKPBYRVSA-N 0 0 185.252 0.279 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]Cc1nnc[nH]1 70633379 571710014 /nfs/dbraw/zinc/71/00/14/571710014.db2.gz MKBXERRBYHUTLR-LURJTMIESA-N 0 0 198.226 0.148 10 0 ACAERN COCCC[NH2+][C@@H](C)CCC(=O)[O-] 70633209 571710091 /nfs/dbraw/zinc/71/00/91/571710091.db2.gz BRZOUZPDBYCDHH-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN COCC[NH2+][C@@H](C)CCC(=O)[O-] 70633095 571710232 /nfs/dbraw/zinc/71/02/32/571710232.db2.gz QBEZJIGSSBVWKU-ZETCQYMHSA-N 0 0 175.228 0.476 10 0 ACAERN O=C([O-])C[N@@H+]1C[C@@H]2C[C@H](C1)S2 214060231 571710268 /nfs/dbraw/zinc/71/02/68/571710268.db2.gz WXRCWYCJRZAUAR-OLQVQODUSA-N 0 0 173.237 0.261 10 0 ACAERN Cc1cc(C)c(C=O)c(C)n1 393389906 571710307 /nfs/dbraw/zinc/71/03/07/571710307.db2.gz BXURKKIPEWBKFH-UHFFFAOYSA-N 0 0 149.193 0.405 10 0 ACAERN CC[C@@H](CO)[NH2+][C@H](C)CCC(=O)[O-] 70633221 571710331 /nfs/dbraw/zinc/71/03/31/571710331.db2.gz DXWMBHAALJFQDC-SFYZADRCSA-N 0 0 189.255 0.600 10 0 ACAERN CNC(=O)CN[C@@H](C)c1nccs1 70634413 571710374 /nfs/dbraw/zinc/71/03/74/571710374.db2.gz HUIBWBDLFMARPY-LURJTMIESA-N 0 0 199.279 0.540 10 0 ACAERN CCS(=O)(=O)CCCC(C)=O 38085898 571710410 /nfs/dbraw/zinc/71/04/10/571710410.db2.gz ROTCASJDWCAACE-UHFFFAOYSA-N 0 0 178.253 0.790 10 0 ACAERN C[C@H](N[C@H](C)c1nccs1)C(N)=O 70634416 571710123 /nfs/dbraw/zinc/71/01/23/571710123.db2.gz DQLJRRHLBOAULA-NTSWFWBYSA-N 0 0 199.279 0.668 10 0 ACAERN CS[C@H]1CCC[C@H]1[NH2+]CC(=O)[O-] 235260027 571710459 /nfs/dbraw/zinc/71/04/59/571710459.db2.gz JJJVIZINPNWPEM-RQJHMYQMSA-N 0 0 189.280 0.945 10 0 ACAERN C[C@H](O)C[NH2+][C@@H](C)CCC(=O)[O-] 70633269 571710517 /nfs/dbraw/zinc/71/05/17/571710517.db2.gz SDOWSQQYCDLDEI-BQBZGAKWSA-N 0 0 175.228 0.210 10 0 ACAERN C[C@H](N[C@H](C)C(N)=O)c1nccs1 70634417 571710540 /nfs/dbraw/zinc/71/05/40/571710540.db2.gz DQLJRRHLBOAULA-RITPCOANSA-N 0 0 199.279 0.668 10 0 ACAERN CC[C@@H](CO)[NH2+][C@@H](C)CCC(=O)[O-] 70633219 571710617 /nfs/dbraw/zinc/71/06/17/571710617.db2.gz DXWMBHAALJFQDC-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]C1CC1 70633062 571710627 /nfs/dbraw/zinc/71/06/27/571710627.db2.gz FHXYLIQWNXQXLF-ZCFIWIBFSA-N 0 0 157.213 0.992 10 0 ACAERN C[C@H]1OCC[C@]12C(=O)CCN2C 712150616 571710664 /nfs/dbraw/zinc/71/06/64/571710664.db2.gz GTYBIWHOJWJSAY-VXNVDRBHSA-N 0 0 169.224 0.439 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]C1CC1 70633061 571710679 /nfs/dbraw/zinc/71/06/79/571710679.db2.gz FHXYLIQWNXQXLF-LURJTMIESA-N 0 0 157.213 0.992 10 0 ACAERN Cn1nnnc1N[C@@H]1C[C@H]2CC[C@@H]1C2 70633025 571710755 /nfs/dbraw/zinc/71/07/55/571710755.db2.gz RWFYXGQKLKZILD-XLPZGREQSA-N 0 0 193.254 0.811 10 0 ACAERN CS(=O)(=O)c1nc2ccncc2o1 214086151 571710780 /nfs/dbraw/zinc/71/07/80/571710780.db2.gz LCESONDINWBLKV-UHFFFAOYSA-N 0 0 198.203 0.626 10 0 ACAERN C[C@H](O)C[NH2+][C@H](C)CCC(=O)[O-] 70633270 571710810 /nfs/dbraw/zinc/71/08/10/571710810.db2.gz SDOWSQQYCDLDEI-RQJHMYQMSA-N 0 0 175.228 0.210 10 0 ACAERN C[C@H](CO)[NH2+][C@H](C)CCC(=O)[O-] 70633274 571710856 /nfs/dbraw/zinc/71/08/56/571710856.db2.gz CIYFAIRQFFNECM-RNFRBKRXSA-N 0 0 175.228 0.210 10 0 ACAERN NN=Cc1ccc(Cl)nc1N 379291441 571710885 /nfs/dbraw/zinc/71/08/85/571710885.db2.gz KEKLCJZSTXWFDC-UHFFFAOYSA-N 0 0 170.603 0.610 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]Cc1cc[nH]n1 70633426 571710908 /nfs/dbraw/zinc/71/09/08/571710908.db2.gz GARJBLQVZOGEGL-SSDOTTSWSA-N 0 0 197.238 0.753 10 0 ACAERN OC(O)[C@H](C1CC1)[C@@H]1CCCOC1 214082552 571710937 /nfs/dbraw/zinc/71/09/37/571710937.db2.gz XRFFAHOBYQFPOL-RKDXNWHRSA-N 0 0 186.251 0.750 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]CCCO 70633216 571710745 /nfs/dbraw/zinc/71/07/45/571710745.db2.gz OIYVHWUVCOVMAL-SSDOTTSWSA-N 0 0 175.228 0.212 10 0 ACAERN COCCC[NH2+][C@H](C)CCC(=O)[O-] 70633210 571710748 /nfs/dbraw/zinc/71/07/48/571710748.db2.gz BRZOUZPDBYCDHH-MRVPVSSYSA-N 0 0 189.255 0.866 10 0 ACAERN COC[C@@H](C)[NH2+][C@@H](C)CCC(=O)[O-] 70633125 571710995 /nfs/dbraw/zinc/71/09/95/571710995.db2.gz OSFDWHVHWDRZHB-JGVFFNPUSA-N 0 0 189.255 0.864 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]Cc1cn[nH]c1 70633381 571711051 /nfs/dbraw/zinc/71/10/51/571711051.db2.gz UZAOTXZEAQSJTP-ZETCQYMHSA-N 0 0 197.238 0.753 10 0 ACAERN CC[C@H](CO)[NH2+][C@H](C)CCC(=O)[O-] 70633222 571711074 /nfs/dbraw/zinc/71/10/74/571711074.db2.gz DXWMBHAALJFQDC-HTQZYQBOSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@@H]1OC[C@@]2(C(=O)CCN2C)[C@H]1C 712132922 571711027 /nfs/dbraw/zinc/71/10/27/571711027.db2.gz LXLURSWVSIQQPI-NRPADANISA-N 0 0 183.251 0.685 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+][C@H](C)CO 70633273 571711103 /nfs/dbraw/zinc/71/11/03/571711103.db2.gz CIYFAIRQFFNECM-NKWVEPMBSA-N 0 0 175.228 0.210 10 0 ACAERN OC(O)[C@@H](C1CCCC1)C1COC1 214083367 571711130 /nfs/dbraw/zinc/71/11/30/571711130.db2.gz NGBDLFXVIHXVQQ-VIFPVBQESA-N 0 0 186.251 0.750 10 0 ACAERN CCOCC[NH2+][C@@H](C)CCC(=O)[O-] 70633321 571711160 /nfs/dbraw/zinc/71/11/60/571711160.db2.gz MGTZHSIHRYGCAO-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN OC(O)[C@@H](C1CC1)[C@@H]1CCCOC1 214082660 571711174 /nfs/dbraw/zinc/71/11/74/571711174.db2.gz XRFFAHOBYQFPOL-BDAKNGLRSA-N 0 0 186.251 0.750 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]CCN(C)C 70633066 571711273 /nfs/dbraw/zinc/71/12/73/571711273.db2.gz HPGSVGDOXAGZRP-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]CCCO 70633215 571711291 /nfs/dbraw/zinc/71/12/91/571711291.db2.gz OIYVHWUVCOVMAL-ZETCQYMHSA-N 0 0 175.228 0.212 10 0 ACAERN CCC[C@H](O)[C@]1(CO)CCN=N1 214081759 571711307 /nfs/dbraw/zinc/71/13/07/571711307.db2.gz KOXOISUQCGHADC-JGVFFNPUSA-N 0 0 172.228 0.734 10 0 ACAERN C[C@@H](O)C[NH2+][C@H](C)CCC(=O)[O-] 70633268 571711349 /nfs/dbraw/zinc/71/13/49/571711349.db2.gz SDOWSQQYCDLDEI-RNFRBKRXSA-N 0 0 175.228 0.210 10 0 ACAERN O=C(CO)N(CCO)c1ccccc1 11638793 571711485 /nfs/dbraw/zinc/71/14/85/571711485.db2.gz NALHFJRBQJUYNV-UHFFFAOYSA-N 0 0 195.218 0.004 10 0 ACAERN OC(O)[C@H](C1CC1)[C@H]1CCCOC1 214082489 571711538 /nfs/dbraw/zinc/71/15/38/571711538.db2.gz XRFFAHOBYQFPOL-DTWKUNHWSA-N 0 0 186.251 0.750 10 0 ACAERN CCCc1ncc(C(=O)OC)c(N)n1 126087762 571711547 /nfs/dbraw/zinc/71/15/47/571711547.db2.gz RTFRHRDXWJWAPB-UHFFFAOYSA-N 0 0 195.222 0.798 10 0 ACAERN COC[C@@H](C)[NH2+][C@H](C)CCC(=O)[O-] 70633126 571711560 /nfs/dbraw/zinc/71/15/60/571711560.db2.gz OSFDWHVHWDRZHB-HTQZYQBOSA-N 0 0 189.255 0.864 10 0 ACAERN C/C=C\CN1CC(=O)N(C)C1 379287296 571711627 /nfs/dbraw/zinc/71/16/27/571711627.db2.gz HNSYHDNZMDVYJZ-ARJAWSKDSA-N 0 0 154.213 0.294 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]Cc1cn[nH]c1 70633382 571711633 /nfs/dbraw/zinc/71/16/33/571711633.db2.gz UZAOTXZEAQSJTP-SSDOTTSWSA-N 0 0 197.238 0.753 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]Cc1nnc[nH]1 70633380 571711593 /nfs/dbraw/zinc/71/15/93/571711593.db2.gz MKBXERRBYHUTLR-ZCFIWIBFSA-N 0 0 198.226 0.148 10 0 ACAERN Cc1ccc(C(=O)[C@@H](C)O)cn1 235261063 571711820 /nfs/dbraw/zinc/71/18/20/571711820.db2.gz CACOYOQWHRQMEN-SSDOTTSWSA-N 0 0 165.192 0.954 10 0 ACAERN CN1CCC(=O)[C@@]1(C)c1ccncn1 712149454 571711852 /nfs/dbraw/zinc/71/18/52/571711852.db2.gz DQESOMWYOUQMGD-SNVBAGLBSA-N 0 0 191.234 0.596 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1ccncc1F 214084667 571711941 /nfs/dbraw/zinc/71/19/41/571711941.db2.gz KZVPPKKJTPSAST-LURJTMIESA-N 0 0 198.197 0.738 10 0 ACAERN C[C@@H](N)C(=O)c1c[nH]nc1Cl 214070909 571711944 /nfs/dbraw/zinc/71/19/44/571711944.db2.gz CJVQWGLOMFJNSV-GSVOUGTGSA-N 0 0 173.603 0.593 10 0 ACAERN [NH3+]C[C@@H](CC(=O)[O-])c1cncc(F)c1 214084993 571711963 /nfs/dbraw/zinc/71/19/63/571711963.db2.gz MRYBCXQTJUTCCG-ZCFIWIBFSA-N 0 0 198.197 0.738 10 0 ACAERN COC(=O)CC(=O)N1CCCC[C@@H]1C 70638294 571713476 /nfs/dbraw/zinc/71/34/76/571713476.db2.gz CPWDUYQDPQYPHF-QMMMGPOBSA-N 0 0 199.250 0.951 10 0 ACAERN OC(O)[C@@H](C1CCC1)[C@@H]1CCOC1 214082970 571712058 /nfs/dbraw/zinc/71/20/58/571712058.db2.gz XBHAXSALIMOPKY-BDAKNGLRSA-N 0 0 186.251 0.750 10 0 ACAERN CC(C)[NH2+]Cc1c(C(=O)[O-])cnn1C 124324552 571712064 /nfs/dbraw/zinc/71/20/64/571712064.db2.gz QIUHNGCMYQBUEH-UHFFFAOYSA-N 0 0 197.238 0.616 10 0 ACAERN C[C@H]1C=CC([C@@H](C)O)=CN1 306629537 571712183 /nfs/dbraw/zinc/71/21/83/571712183.db2.gz CHOWXYSIWVBRHJ-NKWVEPMBSA-N 0 0 139.198 0.799 10 0 in-vitro ACAERN C[C@@H]1OC[C@@]2(C(=O)CCN2C)[C@@H]1C 712132930 571713479 /nfs/dbraw/zinc/71/34/79/571713479.db2.gz LXLURSWVSIQQPI-WEDXCCLWSA-N 0 0 183.251 0.685 10 0 ACAERN OC(O)[C@H](C1CCC1)[C@@H]1CCOC1 214083026 571712197 /nfs/dbraw/zinc/71/21/97/571712197.db2.gz XBHAXSALIMOPKY-RKDXNWHRSA-N 0 0 186.251 0.750 10 0 ACAERN CS(=O)(=O)c1nc2cnccc2o1 214086081 571712221 /nfs/dbraw/zinc/71/22/21/571712221.db2.gz FICVTPCIYROZRY-UHFFFAOYSA-N 0 0 198.203 0.626 10 0 ACAERN CC[C@H]1C[C@H]1Nc1cncc(=NN)[nH]1 234134632 571712240 /nfs/dbraw/zinc/71/22/40/571712240.db2.gz NODBYMRWLUAEBY-NKWVEPMBSA-N 0 0 193.254 0.973 10 0 ACAERN CC(C)(CS(C)(=O)=O)NCCF 393334938 571712250 /nfs/dbraw/zinc/71/22/50/571712250.db2.gz AEWUWQNFRIKJLN-UHFFFAOYSA-N 0 0 197.275 0.369 10 0 ACAERN CCC[C@H](O)[C@@]1(CO)CCN=N1 214081807 571712272 /nfs/dbraw/zinc/71/22/72/571712272.db2.gz KOXOISUQCGHADC-YUMQZZPRSA-N 0 0 172.228 0.734 10 0 ACAERN OC(O)[C@H](C1CCC1)[C@H]1CCOC1 214083144 571712278 /nfs/dbraw/zinc/71/22/78/571712278.db2.gz XBHAXSALIMOPKY-DTWKUNHWSA-N 0 0 186.251 0.750 10 0 ACAERN OC(O)[C@H](C1CCOCC1)C1CC1 214082088 571712502 /nfs/dbraw/zinc/71/25/02/571712502.db2.gz SVZUPYAGGGKPEN-VIFPVBQESA-N 0 0 186.251 0.750 10 0 ACAERN CC1([C@H](Cc2cnsn2)NN)CC1 400003362 571712511 /nfs/dbraw/zinc/71/25/11/571712511.db2.gz ZQYGYUICKQANIG-ZETCQYMHSA-N 0 0 198.295 0.713 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1ccc(F)cn1 214085071 571712584 /nfs/dbraw/zinc/71/25/84/571712584.db2.gz YCXQJXHZQSHKGY-LURJTMIESA-N 0 0 198.197 0.738 10 0 ACAERN C[C@@H]1OCC[C@]12C(=O)CCN2C 712150613 571712600 /nfs/dbraw/zinc/71/26/00/571712600.db2.gz GTYBIWHOJWJSAY-IONNQARKSA-N 0 0 169.224 0.439 10 0 ACAERN Cc1nc(CNCC[C@@H](C)O)no1 235252002 571712624 /nfs/dbraw/zinc/71/26/24/571712624.db2.gz DSKHQNHZTLBFMV-ZCFIWIBFSA-N 0 0 185.227 0.239 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1cncc(F)c1 214084933 571712634 /nfs/dbraw/zinc/71/26/34/571712634.db2.gz MRYBCXQTJUTCCG-LURJTMIESA-N 0 0 198.197 0.738 10 0 ACAERN OC(O)[C@@H](C1CCOCC1)C1CC1 214082139 571712647 /nfs/dbraw/zinc/71/26/47/571712647.db2.gz SVZUPYAGGGKPEN-SECBINFHSA-N 0 0 186.251 0.750 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1ncccc1F 214084795 571712713 /nfs/dbraw/zinc/71/27/13/571712713.db2.gz MYIDJZDSZYWZDR-LURJTMIESA-N 0 0 198.197 0.738 10 0 ACAERN C[C@H](N)C(=O)c1c[nH]nc1Cl 214070846 571712729 /nfs/dbraw/zinc/71/27/29/571712729.db2.gz CJVQWGLOMFJNSV-VKHMYHEASA-N 0 0 173.603 0.593 10 0 ACAERN OC(O)[C@H](C1CCCC1)C1COC1 214083420 571712901 /nfs/dbraw/zinc/71/29/01/571712901.db2.gz NGBDLFXVIHXVQQ-SECBINFHSA-N 0 0 186.251 0.750 10 0 ACAERN CC1([C@@H](Cc2cnsn2)NN)CC1 400003361 571712910 /nfs/dbraw/zinc/71/29/10/571712910.db2.gz ZQYGYUICKQANIG-SSDOTTSWSA-N 0 0 198.295 0.713 10 0 ACAERN [NH3+]C[C@@H](CC(=O)[O-])c1ccncc1F 214084720 571713103 /nfs/dbraw/zinc/71/31/03/571713103.db2.gz KZVPPKKJTPSAST-ZCFIWIBFSA-N 0 0 198.197 0.738 10 0 ACAERN OC(O)[C@@H](C1CC1)[C@H]1CCCOC1 214082608 571713106 /nfs/dbraw/zinc/71/31/06/571713106.db2.gz XRFFAHOBYQFPOL-IUCAKERBSA-N 0 0 186.251 0.750 10 0 ACAERN OC(O)[C@@H](C1CCC1)[C@H]1CCOC1 214083082 571713122 /nfs/dbraw/zinc/71/31/22/571713122.db2.gz XBHAXSALIMOPKY-IUCAKERBSA-N 0 0 186.251 0.750 10 0 ACAERN COC(=O)[C@H](C)N(C)[C@@H]1CCOC1 116325622 571713879 /nfs/dbraw/zinc/71/38/79/571713879.db2.gz BMOIKLJGCJDBFH-JGVFFNPUSA-N 0 0 187.239 0.269 10 0 ACAERN CS[C@@H]1CCC[C@H]1[NH2+]CC(=O)[O-] 235272199 571713409 /nfs/dbraw/zinc/71/34/09/571713409.db2.gz JJJVIZINPNWPEM-RNFRBKRXSA-N 0 0 189.280 0.945 10 0 ACAERN C[C@H](O)Cc1ccc(OCCO)cc1 115300105 571713452 /nfs/dbraw/zinc/71/34/52/571713452.db2.gz JNYGRGQFDSQKPN-VIFPVBQESA-N 0 0 196.246 0.981 10 0 ACAERN CON(CCO)C(=O)C1=CCCC1 388670073 571713572 /nfs/dbraw/zinc/71/35/72/571713572.db2.gz XSDLEGLHISFQMM-UHFFFAOYSA-N 0 0 185.223 0.479 10 0 ACAERN COC(=O)N1CC[C@H]1[C@H](O)C(C)C 214097682 571713718 /nfs/dbraw/zinc/71/37/18/571713718.db2.gz RDQOTYRMTVXKTD-JGVFFNPUSA-N 0 0 187.239 0.844 10 0 ACAERN OC1(c2cnc3ccnn3c2)CC1 214101176 571713770 /nfs/dbraw/zinc/71/37/70/571713770.db2.gz QNJPGKXEKNLZTC-UHFFFAOYSA-N 0 0 175.191 0.711 10 0 ACAERN CCCN1CCOC[C@@H]1C(=O)OC 133104504 571713886 /nfs/dbraw/zinc/71/38/86/571713886.db2.gz DDKIITHNBOKOJF-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)N1CC[C@@H]([C@H](C)CO)C1 214098457 571713791 /nfs/dbraw/zinc/71/37/91/571713791.db2.gz DOUURBFIWALNDR-HTQZYQBOSA-N 0 0 187.239 0.703 10 0 ACAERN Nc1ccnc(-n2cc(N)cn2)c1 214102765 571713862 /nfs/dbraw/zinc/71/38/62/571713862.db2.gz ULNNHZHRSYWXBE-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN Cc1cc(S(N)(=O)=O)ccc1O 83137695 571713970 /nfs/dbraw/zinc/71/39/70/571713970.db2.gz VIHOWVWWGHBTIE-UHFFFAOYSA-N 0 0 187.220 0.348 10 0 ACAERN O=CNCCCCn1ccc(C=O)c1 168409616 571713978 /nfs/dbraw/zinc/71/39/78/571713978.db2.gz WZRQCHUKCWNNDX-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN CC[C@H](O)[C@H]1CCN(C(=O)OC)C1 214099378 571713980 /nfs/dbraw/zinc/71/39/80/571713980.db2.gz QZRQSMQBYDDQSM-YUMQZZPRSA-N 0 0 187.239 0.846 10 0 ACAERN Cn1ncc(C(=O)[O-])c1C[NH2+]C1CC1 124324088 571714030 /nfs/dbraw/zinc/71/40/30/571714030.db2.gz ATCVAXVGOYLYOC-UHFFFAOYSA-N 0 0 195.222 0.370 10 0 ACAERN CC[C@H](O)[C@H]1CCCN1C(=O)OC 214097247 571714041 /nfs/dbraw/zinc/71/40/41/571714041.db2.gz KYFSAAZWLLVVBH-SFYZADRCSA-N 0 0 187.239 0.988 10 0 ACAERN CC[C@H](CO)[C@H]1CCN1C(=O)OC 214098076 571714091 /nfs/dbraw/zinc/71/40/91/571714091.db2.gz LHBWJHJFSHMKPO-HTQZYQBOSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)[C@@H](C)N(C)[C@@H]1CCOC1 116325627 571714128 /nfs/dbraw/zinc/71/41/28/571714128.db2.gz BMOIKLJGCJDBFH-HTQZYQBOSA-N 0 0 187.239 0.269 10 0 ACAERN C[C@@H](O)Cc1ccc(OCCO)cc1 115300104 571714208 /nfs/dbraw/zinc/71/42/08/571714208.db2.gz JNYGRGQFDSQKPN-SECBINFHSA-N 0 0 196.246 0.981 10 0 ACAERN COC(=O)CC(=O)N1CCCC[C@H]1C 70638290 571714274 /nfs/dbraw/zinc/71/42/74/571714274.db2.gz CPWDUYQDPQYPHF-MRVPVSSYSA-N 0 0 199.250 0.951 10 0 ACAERN CCN(C)C(=O)NC1CN(C(C)C)C1 335324241 571714317 /nfs/dbraw/zinc/71/43/17/571714317.db2.gz WGEQNAXYYCXIKX-UHFFFAOYSA-N 0 0 199.298 0.740 10 0 ACAERN NCC(=O)c1cnc2cc[nH]c2c1 214102033 571714476 /nfs/dbraw/zinc/71/44/76/571714476.db2.gz TZKLMRASILRJJB-UHFFFAOYSA-N 0 0 175.191 0.704 10 0 ACAERN C[C@@H]1C=CC([C@@H](C)O)=CN1 306629538 571714511 /nfs/dbraw/zinc/71/45/11/571714511.db2.gz CHOWXYSIWVBRHJ-RNFRBKRXSA-N 0 0 139.198 0.799 10 0 in-vitro ACAERN C[C@@H]1OC[C@]2(C(=O)CCN2C)[C@H]1C 712132927 571714570 /nfs/dbraw/zinc/71/45/70/571714570.db2.gz LXLURSWVSIQQPI-OYNCUSHFSA-N 0 0 183.251 0.685 10 0 ACAERN CC[C@H](O)[C@@H]1CCCN1C(=O)OC 214097134 571714638 /nfs/dbraw/zinc/71/46/38/571714638.db2.gz KYFSAAZWLLVVBH-YUMQZZPRSA-N 0 0 187.239 0.988 10 0 ACAERN COC(=O)N1CC[C@H]1[C@H](C)CCO 214098209 571714756 /nfs/dbraw/zinc/71/47/56/571714756.db2.gz JGKHYZMIRLNWTD-SFYZADRCSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@H](C)CCO 214098314 571714788 /nfs/dbraw/zinc/71/47/88/571714788.db2.gz JGKHYZMIRLNWTD-HTQZYQBOSA-N 0 0 187.239 0.846 10 0 ACAERN CN1CCC(=O)[C@]1(C)c1ccncn1 712149448 571714803 /nfs/dbraw/zinc/71/48/03/571714803.db2.gz DQESOMWYOUQMGD-JTQLQIEISA-N 0 0 191.234 0.596 10 0 ACAERN COC(=O)N1CC([C@H](O)C(C)C)C1 214099819 571714834 /nfs/dbraw/zinc/71/48/34/571714834.db2.gz IMEXBWSTOKYVDN-MRVPVSSYSA-N 0 0 187.239 0.702 10 0 ACAERN CC[C@H](CO)[C@@H]1CCN1C(=O)OC 214097961 571714849 /nfs/dbraw/zinc/71/48/49/571714849.db2.gz LHBWJHJFSHMKPO-SFYZADRCSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CC([C@@H](C)CCO)C1 214098779 571715031 /nfs/dbraw/zinc/71/50/31/571715031.db2.gz GIAPQQODJORSDK-ZETCQYMHSA-N 0 0 187.239 0.703 10 0 ACAERN COC(=O)N1CC[C@H]([C@H](C)CO)C1 214098563 571715159 /nfs/dbraw/zinc/71/51/59/571715159.db2.gz DOUURBFIWALNDR-SFYZADRCSA-N 0 0 187.239 0.703 10 0 ACAERN Nc1cnn(-c2ncccc2N)c1 214102839 571715161 /nfs/dbraw/zinc/71/51/61/571715161.db2.gz BWCXTLAIKLRQQI-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN CC[C@H](CO)C1CN(C(=O)OC)C1 214098706 571715199 /nfs/dbraw/zinc/71/51/99/571715199.db2.gz RPVDOMXGHDZKBZ-SSDOTTSWSA-N 0 0 187.239 0.703 10 0 ACAERN CC[C@@H](O)[C@H]1CCN(C(=O)OC)C1 214099440 571715245 /nfs/dbraw/zinc/71/52/45/571715245.db2.gz QZRQSMQBYDDQSM-JGVFFNPUSA-N 0 0 187.239 0.846 10 0 ACAERN CC[C@@H](CO)C1CN(C(=O)OC)C1 214098652 571715252 /nfs/dbraw/zinc/71/52/52/571715252.db2.gz RPVDOMXGHDZKBZ-ZETCQYMHSA-N 0 0 187.239 0.703 10 0 ACAERN O=C(c1ccncn1)C(F)F 687798539 571715253 /nfs/dbraw/zinc/71/52/53/571715253.db2.gz IXLPOBHBPIPVON-UHFFFAOYSA-N 0 0 158.107 0.924 10 0 ACAERN O=c1[nH]cc(CF)s1 116648153 571715254 /nfs/dbraw/zinc/71/52/54/571715254.db2.gz UOLCPEUGOBJGKQ-UHFFFAOYSA-N 0 0 133.147 0.906 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@H](O)C(C)C 214097810 571715297 /nfs/dbraw/zinc/71/52/97/571715297.db2.gz RDQOTYRMTVXKTD-HTQZYQBOSA-N 0 0 187.239 0.844 10 0 ACAERN CSC1=C[C@@H](CO)[C@@H]1CO 138789326 571715345 /nfs/dbraw/zinc/71/53/45/571715345.db2.gz ZHRYEUJEIQNDSY-WDSKDSINSA-N 0 0 160.238 0.464 10 0 ACAERN COC(=O)N1CC[C@H]1[C@@H](O)C(C)C 214097638 571715389 /nfs/dbraw/zinc/71/53/89/571715389.db2.gz RDQOTYRMTVXKTD-YUMQZZPRSA-N 0 0 187.239 0.844 10 0 ACAERN COC(=O)N1CC([C@H](C)CCO)C1 214098835 571715416 /nfs/dbraw/zinc/71/54/16/571715416.db2.gz GIAPQQODJORSDK-SSDOTTSWSA-N 0 0 187.239 0.703 10 0 ACAERN COC(=O)N1CC[C@H]([C@@H](C)CO)C1 214098510 571715419 /nfs/dbraw/zinc/71/54/19/571715419.db2.gz DOUURBFIWALNDR-YUMQZZPRSA-N 0 0 187.239 0.703 10 0 ACAERN CC[C@H]1CO[C@H]1CO 116638165 571715421 /nfs/dbraw/zinc/71/54/21/571715421.db2.gz WFAVRLRQPVFVCG-WDSKDSINSA-N 0 0 116.160 0.404 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@@H](C)CCO 214098265 571715428 /nfs/dbraw/zinc/71/54/28/571715428.db2.gz JGKHYZMIRLNWTD-JGVFFNPUSA-N 0 0 187.239 0.846 10 0 ACAERN CC[C@@H](O)[C@H]1CCCN1C(=O)OC 214097308 571715436 /nfs/dbraw/zinc/71/54/36/571715436.db2.gz KYFSAAZWLLVVBH-HTQZYQBOSA-N 0 0 187.239 0.988 10 0 ACAERN CC[C@@H](O)[C@@H]1CCN(C(=O)OC)C1 214099333 571715986 /nfs/dbraw/zinc/71/59/86/571715986.db2.gz QZRQSMQBYDDQSM-HTQZYQBOSA-N 0 0 187.239 0.846 10 0 ACAERN Nc1cnn(-c2cccc(N)n2)c1 214102609 571715678 /nfs/dbraw/zinc/71/56/78/571715678.db2.gz SCRHFCYURZBRTJ-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN CC[C@@H](CO)[C@@H]1CCN1C(=O)OC 214097903 571715589 /nfs/dbraw/zinc/71/55/89/571715589.db2.gz LHBWJHJFSHMKPO-YUMQZZPRSA-N 0 0 187.239 0.846 10 0 ACAERN CC[C@H](O)[C@@H]1CCN(C(=O)OC)C1 214099279 571715601 /nfs/dbraw/zinc/71/56/01/571715601.db2.gz QZRQSMQBYDDQSM-SFYZADRCSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CCC[C@@H]1[C@@H](C)CO 214097502 571715661 /nfs/dbraw/zinc/71/56/61/571715661.db2.gz CMGMYMBJBGWZBP-JGVFFNPUSA-N 0 0 187.239 0.846 10 0 ACAERN CC[C@@H]1CO[C@H]1CO 116638162 571715671 /nfs/dbraw/zinc/71/56/71/571715671.db2.gz WFAVRLRQPVFVCG-RITPCOANSA-N 0 0 116.160 0.404 10 0 ACAERN COC(=O)N1CC([C@@H](O)C(C)C)C1 214099765 571715681 /nfs/dbraw/zinc/71/56/81/571715681.db2.gz IMEXBWSTOKYVDN-QMMMGPOBSA-N 0 0 187.239 0.702 10 0 ACAERN Nc1ccc(-n2cc(N)cn2)nc1 214102680 571715704 /nfs/dbraw/zinc/71/57/04/571715704.db2.gz LPOPSSCQKICRIO-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN CC[C@H]1CO[C@@H]1CO 116638161 571715732 /nfs/dbraw/zinc/71/57/32/571715732.db2.gz WFAVRLRQPVFVCG-NTSWFWBYSA-N 0 0 116.160 0.404 10 0 ACAERN COC(=O)N1CCC[C@H]1[C@H](C)CO 214097454 571715737 /nfs/dbraw/zinc/71/57/37/571715737.db2.gz CMGMYMBJBGWZBP-SFYZADRCSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)CCN1CCCC(=O)C1 134157480 571715742 /nfs/dbraw/zinc/71/57/42/571715742.db2.gz CDZBZPCAUSTYHG-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN COc1cc(C(C)(C)O)c(OC)nn1 214090990 571715750 /nfs/dbraw/zinc/71/57/50/571715750.db2.gz HUDHFCWETCHKOM-UHFFFAOYSA-N 0 0 198.222 0.721 10 0 ACAERN CC[C@@H](CO)[C@H]1CCN1C(=O)OC 214098013 571715829 /nfs/dbraw/zinc/71/58/29/571715829.db2.gz LHBWJHJFSHMKPO-JGVFFNPUSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CC[C@@H]([C@@H](C)CO)C1 214098405 571715836 /nfs/dbraw/zinc/71/58/36/571715836.db2.gz DOUURBFIWALNDR-JGVFFNPUSA-N 0 0 187.239 0.703 10 0 ACAERN COC(=O)[C@H](N)CCCC(C)=O 133968589 571715918 /nfs/dbraw/zinc/71/59/18/571715918.db2.gz HFPAEAFAZCIZBR-SSDOTTSWSA-N 0 0 173.212 0.246 10 0 ACAERN CCOC(=O)[C@H](F)c1cnnn1C 128737420 571716261 /nfs/dbraw/zinc/71/62/61/571716261.db2.gz ONTUNBJVELTJNT-ZCFIWIBFSA-N 0 0 187.174 0.389 10 0 ACAERN C[C@H](O)CCC[C@@H](O)CCO 14616800 571716335 /nfs/dbraw/zinc/71/63/35/571716335.db2.gz NGACGNKKNNNNHK-JGVFFNPUSA-N 0 0 162.229 0.281 10 0 endogenous,in-man ACAERN CC(=O)CC(=O)NCC[C@H]1CCCO1 38097286 571716550 /nfs/dbraw/zinc/71/65/50/571716550.db2.gz IXEGJUOTUCETPV-SECBINFHSA-N 0 0 199.250 0.651 10 0 ACAERN O=S1(=O)CCc2cccc(CO)c21 214104530 571716580 /nfs/dbraw/zinc/71/65/80/571716580.db2.gz QTQFKUWBECTCPD-UHFFFAOYSA-N 0 0 198.243 0.509 10 0 ACAERN C[C@@]1(c2ccncc2)OC[C@H](CO)O1 95810973 571716654 /nfs/dbraw/zinc/71/66/54/571716654.db2.gz NHXHQJATMJNBAE-VHSXEESVSA-N 0 0 195.218 0.662 10 0 ACAERN O=Cn1nncc1Br 214120045 571717346 /nfs/dbraw/zinc/71/73/46/571717346.db2.gz APVUSVVAZWYBAP-UHFFFAOYSA-N 0 0 175.973 0.079 10 0 ACAERN C[N@@H+]1CCCS[C@H](C(=O)[O-])C1 214116849 571716780 /nfs/dbraw/zinc/71/67/80/571716780.db2.gz KIHDJHGEJPJTBP-LURJTMIESA-N 0 0 175.253 0.508 10 0 ACAERN [NH3+]CC[C@H](C(=O)[O-])C1CCOCC1 134232678 571716789 /nfs/dbraw/zinc/71/67/89/571716789.db2.gz XHEHREVUMWIGDD-QMMMGPOBSA-N 0 0 187.239 0.463 10 0 ACAERN CCOC1(C)CN(CC(C)=O)C1 400002704 571716865 /nfs/dbraw/zinc/71/68/65/571716865.db2.gz ZJRRFJADHIQRMZ-UHFFFAOYSA-N 0 0 171.240 0.686 10 0 ACAERN O=S1(=O)CCC[C@H]1[C@H](O)C1CC1 214120497 571717037 /nfs/dbraw/zinc/71/70/37/571717037.db2.gz UZSNGFWMYRGKJJ-JGVFFNPUSA-N 0 0 190.264 0.335 10 0 ACAERN O=S1(=O)CCc2c(CO)cccc21 214104455 571717080 /nfs/dbraw/zinc/71/70/80/571717080.db2.gz JYNRJMWFLOYJIT-UHFFFAOYSA-N 0 0 198.243 0.509 10 0 ACAERN CCN[C@H](CN(C)C)C(F)F 687798554 571717093 /nfs/dbraw/zinc/71/70/93/571717093.db2.gz JVKQOLDALFTAOY-ZCFIWIBFSA-N 0 0 166.215 0.791 10 0 ACAERN CCOC(=O)[C@@H](F)c1cnnn1C 128737655 571717237 /nfs/dbraw/zinc/71/72/37/571717237.db2.gz ONTUNBJVELTJNT-LURJTMIESA-N 0 0 187.174 0.389 10 0 ACAERN O=C(C1CCC1)C1CS(=O)(=O)C1 214109315 571717555 /nfs/dbraw/zinc/71/75/55/571717555.db2.gz RCWCFZZPZNQAOE-UHFFFAOYSA-N 0 0 188.248 0.400 10 0 ACAERN CC(C)[C@H](C(O)O)[C@@H]1CCCOC1 214110125 571717645 /nfs/dbraw/zinc/71/76/45/571717645.db2.gz RGVAZOLERIKSHH-BDAKNGLRSA-N 0 0 188.267 0.996 10 0 ACAERN [NH3+]CC[C@@H](C(=O)[O-])C1CCOCC1 134232662 571717754 /nfs/dbraw/zinc/71/77/54/571717754.db2.gz XHEHREVUMWIGDD-MRVPVSSYSA-N 0 0 187.239 0.463 10 0 ACAERN O=S1(=O)CCC[C@@H]1[C@@H](O)C1CC1 214120556 571717774 /nfs/dbraw/zinc/71/77/74/571717774.db2.gz UZSNGFWMYRGKJJ-SFYZADRCSA-N 0 0 190.264 0.335 10 0 ACAERN CCOC(=O)[C@@H](N)c1cnccc1C 135491653 571717879 /nfs/dbraw/zinc/71/78/79/571717879.db2.gz WANGEHQPDAXIBD-VIFPVBQESA-N 0 0 194.234 0.953 10 0 ACAERN CCN[C@@H](CN(C)C)C(F)F 687798553 571717925 /nfs/dbraw/zinc/71/79/25/571717925.db2.gz JVKQOLDALFTAOY-LURJTMIESA-N 0 0 166.215 0.791 10 0 ACAERN C[C@@H]1C[C@@H]1C[NH2+]C/C=C/C(=O)[O-] 235274457 571717939 /nfs/dbraw/zinc/71/79/39/571717939.db2.gz CVCQFFOSDVNFIQ-YEMZYZDBSA-N 0 0 169.224 0.873 10 0 ACAERN COc1cccc2nc(=O)[nH]c(N)c12 116688036 571720492 /nfs/dbraw/zinc/72/04/92/571720492.db2.gz VPSNIPZJWDVZMN-UHFFFAOYSA-N 0 0 191.190 0.514 10 0 ACAERN CC(C)[C@@H](C(O)O)[C@@H]1CCCOC1 214110182 571717983 /nfs/dbraw/zinc/71/79/83/571717983.db2.gz RGVAZOLERIKSHH-RKDXNWHRSA-N 0 0 188.267 0.996 10 0 ACAERN CCC[C@H](ON)C(=O)OCC 135179058 571718030 /nfs/dbraw/zinc/71/80/30/571718030.db2.gz KXJRDLDTIZNHTP-LURJTMIESA-N 0 0 161.201 0.609 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1c[nH]nc1Cl 214117829 571718058 /nfs/dbraw/zinc/71/80/58/571718058.db2.gz HLEQFQOAALDROI-GSVOUGTGSA-N 0 0 175.575 0.148 10 0 ACAERN COC(=O)CNCC[C@@H]1CCCO1 38097339 571718064 /nfs/dbraw/zinc/71/80/64/571718064.db2.gz BTMYAOGEWXVDCB-QMMMGPOBSA-N 0 0 187.239 0.318 10 0 ACAERN N[C@@H](C(F)F)[C@@H]1CSCCO1 687798549 571718186 /nfs/dbraw/zinc/71/81/86/571718186.db2.gz HEFNECGMAXDHPF-CRCLSJGQSA-N 0 0 183.223 0.711 10 0 ACAERN CC(=O)NCCS[C@H](C)[C@@H](C)O 235280173 571718208 /nfs/dbraw/zinc/71/82/08/571718208.db2.gz UEDCKMAGHOXISN-RNFRBKRXSA-N 0 0 191.296 0.625 10 0 ACAERN N[C@@H](C(F)F)[C@H]1CSCCO1 687798550 571718258 /nfs/dbraw/zinc/71/82/58/571718258.db2.gz HEFNECGMAXDHPF-RFZPGFLSSA-N 0 0 183.223 0.711 10 0 ACAERN COC(=O)CN[C@H]1CC[C@H](C)C1 70642758 571718271 /nfs/dbraw/zinc/71/82/71/571718271.db2.gz YVHZXDZGJZZUBW-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN COC(=O)[C@@H]1CNCc2scnc21 214105619 571718320 /nfs/dbraw/zinc/71/83/20/571718320.db2.gz XKCXRASKMDHWPY-RXMQYKEDSA-N 0 0 198.247 0.503 10 0 ACAERN CSCC(=O)Cc1cn(C)nn1 235278825 571718359 /nfs/dbraw/zinc/71/83/59/571718359.db2.gz MZKANDIHDAHKSB-UHFFFAOYSA-N 0 0 185.252 0.290 10 0 ACAERN C[N@@H+]1CCCSC[C@H]1C(=O)[O-] 214116768 571718373 /nfs/dbraw/zinc/71/83/73/571718373.db2.gz LJPKXAIPXVWNTN-LURJTMIESA-N 0 0 175.253 0.508 10 0 ACAERN CC(C)[C@H](C(O)O)C1CCOCC1 214109994 571718381 /nfs/dbraw/zinc/71/83/81/571718381.db2.gz KMUICPFVOLGJEJ-VIFPVBQESA-N 0 0 188.267 0.996 10 0 ACAERN O=S1(=O)CCC[C@@H]1[C@H](O)C1CC1 214120439 571718400 /nfs/dbraw/zinc/71/84/00/571718400.db2.gz UZSNGFWMYRGKJJ-HTQZYQBOSA-N 0 0 190.264 0.335 10 0 ACAERN CC(=O)N1CCc2c(s[nH]c2=O)C1 214105752 571718445 /nfs/dbraw/zinc/71/84/45/571718445.db2.gz HLTINHMXCQCIAQ-UHFFFAOYSA-N 0 0 198.247 0.341 10 0 ACAERN COC(=O)[C@@H](N)Cc1cnccc1C 135497602 571718503 /nfs/dbraw/zinc/71/85/03/571718503.db2.gz DNCXPSNNDVTLTG-VIFPVBQESA-N 0 0 194.234 0.433 10 0 ACAERN COC(=O)CN[C@@H]1CC[C@H](C)C1 70642760 571718511 /nfs/dbraw/zinc/71/85/11/571718511.db2.gz YVHZXDZGJZZUBW-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CC(C)[C@H](C(O)O)[C@H]1CCCOC1 214110234 571718539 /nfs/dbraw/zinc/71/85/39/571718539.db2.gz RGVAZOLERIKSHH-IUCAKERBSA-N 0 0 188.267 0.996 10 0 ACAERN CCOC(=O)[C@H](N)c1cnccc1C 135491633 571718590 /nfs/dbraw/zinc/71/85/90/571718590.db2.gz WANGEHQPDAXIBD-SECBINFHSA-N 0 0 194.234 0.953 10 0 ACAERN COC(=O)CN[C@@H]1CC[C@@H](C)C1 70642759 571718694 /nfs/dbraw/zinc/71/86/94/571718694.db2.gz YVHZXDZGJZZUBW-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN N[C@H](C(F)F)[C@@H]1CSCCO1 687798552 571718775 /nfs/dbraw/zinc/71/87/75/571718775.db2.gz HEFNECGMAXDHPF-WHFBIAKZSA-N 0 0 183.223 0.711 10 0 ACAERN COC(=O)[C@H]1CNCc2scnc21 214105677 571718789 /nfs/dbraw/zinc/71/87/89/571718789.db2.gz XKCXRASKMDHWPY-YFKPBYRVSA-N 0 0 198.247 0.503 10 0 ACAERN COC(=O)[C@@H](N)CC(=O)C(C)(C)C 133969192 571718809 /nfs/dbraw/zinc/71/88/09/571718809.db2.gz JOULHSFWSUFCOY-LURJTMIESA-N 0 0 187.239 0.492 10 0 ACAERN CCOC(=O)CN1CCCC(=O)C1 134213127 571718829 /nfs/dbraw/zinc/71/88/29/571718829.db2.gz ODZOITRIAAPFHM-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN COC(=O)[C@H](N)CC(=O)C(C)C 133945858 571718853 /nfs/dbraw/zinc/71/88/53/571718853.db2.gz CTTMORDTJPGKDB-ZCFIWIBFSA-N 0 0 173.212 0.102 10 0 ACAERN CC(C)[N@H+](C)C[C@H](O)CC(=O)[O-] 135015903 571718912 /nfs/dbraw/zinc/71/89/12/571718912.db2.gz MCRCRQVTNIYVIB-SSDOTTSWSA-N 0 0 175.228 0.162 10 0 ACAERN N[C@H](C(F)F)[C@H]1CSCCO1 687798551 571718947 /nfs/dbraw/zinc/71/89/47/571718947.db2.gz HEFNECGMAXDHPF-UHNVWZDZSA-N 0 0 183.223 0.711 10 0 ACAERN CCC[C@@H](ON)C(=O)OCC 135179076 571718972 /nfs/dbraw/zinc/71/89/72/571718972.db2.gz KXJRDLDTIZNHTP-ZCFIWIBFSA-N 0 0 161.201 0.609 10 0 ACAERN COC(=O)[C@@H](N)CCCC(C)=O 133968398 571719023 /nfs/dbraw/zinc/71/90/23/571719023.db2.gz HFPAEAFAZCIZBR-ZETCQYMHSA-N 0 0 173.212 0.246 10 0 ACAERN COC(=O)CN[C@H]1CC[C@@H](C)C1 70642757 571719141 /nfs/dbraw/zinc/71/91/41/571719141.db2.gz YVHZXDZGJZZUBW-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H](O)[C@H]1CCCCCS1(=O)=O 214132712 571719171 /nfs/dbraw/zinc/71/91/71/571719171.db2.gz OTSIOGCTRCURRH-HTQZYQBOSA-N 0 0 192.280 0.725 10 0 ACAERN C[C@@H](CO)[C@@H]1CCCS(=O)(=O)C1 214134715 571719187 /nfs/dbraw/zinc/71/91/87/571719187.db2.gz PFZCDWPBJSGCDH-JGVFFNPUSA-N 0 0 192.280 0.440 10 0 ACAERN C[C@@H]1C[C@H]1[NH2+]Cc1cc(C(=O)[O-])no1 235279788 571719192 /nfs/dbraw/zinc/71/91/92/571719192.db2.gz WCVTWPXRGNSILS-IYSWYEEDSA-N 0 0 196.206 0.871 10 0 ACAERN C[C@@H](O)[C@@H]1CCCCCS1(=O)=O 214132595 571719300 /nfs/dbraw/zinc/71/93/00/571719300.db2.gz OTSIOGCTRCURRH-SFYZADRCSA-N 0 0 192.280 0.725 10 0 ACAERN C[C@@H](CCCO)C1CS(=O)(=O)C1 214135462 571719366 /nfs/dbraw/zinc/71/93/66/571719366.db2.gz HGHWHPJBMPCCTK-ZETCQYMHSA-N 0 0 192.280 0.440 10 0 ACAERN O=S1(=O)CC([C@H](CO)C2CC2)C1 214121155 571719389 /nfs/dbraw/zinc/71/93/89/571719389.db2.gz JUISTXJAGAFSAE-MRVPVSSYSA-N 0 0 190.264 0.050 10 0 ACAERN C[C@H](CO)[C@H]1CCCCS1(=O)=O 214132971 571719399 /nfs/dbraw/zinc/71/93/99/571719399.db2.gz PZDXPJSILGQBCV-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN CC(C)(C)Oc1nccnc1NN 116689313 571719416 /nfs/dbraw/zinc/71/94/16/571719416.db2.gz FEWGJOVKZJGAIB-UHFFFAOYSA-N 0 0 182.227 0.940 10 0 ACAERN CC(=O)[C@@H]1CCCCS(=O)(=O)C1 214121290 571719422 /nfs/dbraw/zinc/71/94/22/571719422.db2.gz VPBYWRVJIJBZMX-MRVPVSSYSA-N 0 0 190.264 0.790 10 0 ACAERN O=S1(=O)CC[C@@H]1[C@@H](O)C1CCC1 214120793 571719423 /nfs/dbraw/zinc/71/94/23/571719423.db2.gz UZBJUNUIIPANNH-SFYZADRCSA-N 0 0 190.264 0.335 10 0 ACAERN CONc1[nH]c(=O)nc2ccccc12 116693438 571719436 /nfs/dbraw/zinc/71/94/36/571719436.db2.gz MGWCOWWMZIMAPP-UHFFFAOYSA-N 0 0 191.190 0.896 10 0 ACAERN O=S1(=O)CC[C@H]1[C@@H](CO)C1CC1 214120973 571719450 /nfs/dbraw/zinc/71/94/50/571719450.db2.gz VJNHLHBSQLXTMD-YUMQZZPRSA-N 0 0 190.264 0.192 10 0 ACAERN O=S1(=O)CC[C@H]1[C@@H](O)C1CCC1 214120686 571719474 /nfs/dbraw/zinc/71/94/74/571719474.db2.gz UZBJUNUIIPANNH-YUMQZZPRSA-N 0 0 190.264 0.335 10 0 ACAERN C[C@@H](CCO)[C@@H]1CCS(=O)(=O)C1 214134963 571719492 /nfs/dbraw/zinc/71/94/92/571719492.db2.gz FXZDGDVUAJPZIT-JGVFFNPUSA-N 0 0 192.280 0.440 10 0 ACAERN C[C@H](CCCO)[C@@H]1CCS1(=O)=O 214134375 571719499 /nfs/dbraw/zinc/71/94/99/571719499.db2.gz MVIRDTYTHPPDIJ-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@@H](CO)[C@H]1CCCCS1(=O)=O 214132910 571719569 /nfs/dbraw/zinc/71/95/69/571719569.db2.gz PZDXPJSILGQBCV-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@@H](CO)[C@H]1CCCS(=O)(=O)C1 214134829 571719580 /nfs/dbraw/zinc/71/95/80/571719580.db2.gz PFZCDWPBJSGCDH-YUMQZZPRSA-N 0 0 192.280 0.440 10 0 ACAERN COC(=O)[C@H](N)CC(=O)C(C)(C)C 133969387 571719618 /nfs/dbraw/zinc/71/96/18/571719618.db2.gz JOULHSFWSUFCOY-ZCFIWIBFSA-N 0 0 187.239 0.492 10 0 ACAERN CCO[C@@]12COC[C@@H]1SC(=N)N2 116669890 571719631 /nfs/dbraw/zinc/71/96/31/571719631.db2.gz VZGASEIZPIZCFB-FSPLSTOPSA-N 0 0 188.252 0.180 10 0 ACAERN OC1(c2cc3c(cn2)OCC3)CC1 214146934 571722255 /nfs/dbraw/zinc/72/22/55/571722255.db2.gz KIBIQCCHYIWFTR-UHFFFAOYSA-N 0 0 177.203 0.998 10 0 ACAERN C[C@@H](CCO)[C@H]1CCCS1(=O)=O 214133690 571719706 /nfs/dbraw/zinc/71/97/06/571719706.db2.gz PGEZSTYPGMUSDJ-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN CC[C@@H](C)CNC(=O)c1cc(N)n[nH]1 70647299 571719713 /nfs/dbraw/zinc/71/97/13/571719713.db2.gz BXMWKQOHFRLDGU-ZCFIWIBFSA-N 0 0 196.254 0.768 10 0 ACAERN c1cnc(CNCc2ncc[nH]2)cn1 70646345 571719729 /nfs/dbraw/zinc/71/97/29/571719729.db2.gz ZXOPDBPCAMCKIJ-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN O=S1(=O)CC([C@H](O)C2CCC2)C1 214121765 571719740 /nfs/dbraw/zinc/71/97/40/571719740.db2.gz UCVCKNBOCWBATG-MRVPVSSYSA-N 0 0 190.264 0.192 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCCS1(=O)=O 214133103 571719761 /nfs/dbraw/zinc/71/97/61/571719761.db2.gz DZTABIBXZGOQMO-JGVFFNPUSA-N 0 0 192.280 0.581 10 0 ACAERN CC(C)O[C@H](CC[NH3+])C(=O)[O-] 687798576 571719879 /nfs/dbraw/zinc/71/98/79/571719879.db2.gz IDKOXAYMXGKJOV-ZCFIWIBFSA-N 0 0 161.201 0.213 10 0 ACAERN CC[C@H](CCO)[C@H]1CCS1(=O)=O 214134241 571719918 /nfs/dbraw/zinc/71/99/18/571719918.db2.gz RFFOKDXOPAFGOL-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN CCO[C@]12COC[C@H]1SC(=N)N2 116669897 571719920 /nfs/dbraw/zinc/71/99/20/571719920.db2.gz VZGASEIZPIZCFB-IYSWYEEDSA-N 0 0 188.252 0.180 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CCCS1(=O)=O 214133220 571719932 /nfs/dbraw/zinc/71/99/32/571719932.db2.gz DZTABIBXZGOQMO-HTQZYQBOSA-N 0 0 192.280 0.581 10 0 ACAERN c1ncc(CNCc2ncc[nH]2)cn1 70646304 571719940 /nfs/dbraw/zinc/71/99/40/571719940.db2.gz VLVOXAHFWNEGPG-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN O=S1(=O)CC[C@H]1[C@H](O)C1CCC1 214120742 571719958 /nfs/dbraw/zinc/71/99/58/571719958.db2.gz UZBJUNUIIPANNH-JGVFFNPUSA-N 0 0 190.264 0.335 10 0 ACAERN CC(=O)[C@@H]1CCCCCS1(=O)=O 214121426 571719967 /nfs/dbraw/zinc/71/99/67/571719967.db2.gz FWSKHONSXUQXRR-QMMMGPOBSA-N 0 0 190.264 0.933 10 0 ACAERN O=S1(=O)CC[C@@H]1[C@H](O)C1CCC1 214120848 571719993 /nfs/dbraw/zinc/71/99/93/571719993.db2.gz UZBJUNUIIPANNH-HTQZYQBOSA-N 0 0 190.264 0.335 10 0 ACAERN CCOC[C@H](O)C(C)(C)O 233805389 571719999 /nfs/dbraw/zinc/71/99/99/571719999.db2.gz UMNOLRLGZUJXJE-LURJTMIESA-N 0 0 148.202 0.155 10 0 ACAERN CC(C)[C@H](CO)[C@@H]1CCS1(=O)=O 214133886 571720000 /nfs/dbraw/zinc/72/00/00/571720000.db2.gz HGIKIMKYGYBTNU-YUMQZZPRSA-N 0 0 192.280 0.438 10 0 ACAERN CC[C@H](C)CNC(=O)c1cc(N)n[nH]1 70647300 571720008 /nfs/dbraw/zinc/72/00/08/571720008.db2.gz BXMWKQOHFRLDGU-LURJTMIESA-N 0 0 196.254 0.768 10 0 ACAERN Cc1nc(CNCc2ncc[nH]2)c[nH]1 70646361 571720010 /nfs/dbraw/zinc/72/00/10/571720010.db2.gz QJDUASJDQSHIOW-UHFFFAOYSA-N 0 0 191.238 0.731 10 0 ACAERN C[C@H](O)[C@@H]1CCCCCS1(=O)=O 214132539 571720017 /nfs/dbraw/zinc/72/00/17/571720017.db2.gz OTSIOGCTRCURRH-YUMQZZPRSA-N 0 0 192.280 0.725 10 0 ACAERN C[C@@H]1C[C@H]1[NH2+][C@@H](C(=O)[O-])C1CC1 235283709 571722265 /nfs/dbraw/zinc/72/22/65/571722265.db2.gz GEZSVHNXXGISDW-LPBLVHEISA-N 0 0 169.224 0.848 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCCS1(=O)=O 214133159 571720054 /nfs/dbraw/zinc/72/00/54/571720054.db2.gz DZTABIBXZGOQMO-SFYZADRCSA-N 0 0 192.280 0.581 10 0 ACAERN CC(=O)[C@H]1CCCCS(=O)(=O)C1 214121340 571720096 /nfs/dbraw/zinc/72/00/96/571720096.db2.gz VPBYWRVJIJBZMX-QMMMGPOBSA-N 0 0 190.264 0.790 10 0 ACAERN CCCCN(C)C(=O)c1cc(N)n[nH]1 70646842 571720108 /nfs/dbraw/zinc/72/01/08/571720108.db2.gz JAHDKIBGAVWJOV-UHFFFAOYSA-N 0 0 196.254 0.864 10 0 ACAERN CC[C@H](CO)[C@@H](C)CO 116669025 571720137 /nfs/dbraw/zinc/72/01/37/571720137.db2.gz IFPWAVCXUHSXDW-NKWVEPMBSA-N 0 0 132.203 0.633 10 0 ACAERN C[C@H](NCc1ncc[nH]1)c1cc[nH]n1 70646298 571720139 /nfs/dbraw/zinc/72/01/39/571720139.db2.gz VLVMTMJXIRARIO-ZETCQYMHSA-N 0 0 191.238 0.984 10 0 ACAERN C[C@@H](CCCO)[C@H]1CCS1(=O)=O 214134439 571720146 /nfs/dbraw/zinc/72/01/46/571720146.db2.gz MVIRDTYTHPPDIJ-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN c1cc(CNCc2ncc[nH]2)ncn1 70646312 571720147 /nfs/dbraw/zinc/72/01/47/571720147.db2.gz KMOMLWGYCAYGHO-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN CC(C)[C@@H](CO)[C@@H](C)CO 116671008 571720171 /nfs/dbraw/zinc/72/01/71/571720171.db2.gz GVIOYVUZPOGQQP-JGVFFNPUSA-N 0 0 146.230 0.879 10 0 ACAERN COC[C@H](C)OC(=O)c1cc(N)n[nH]1 70647403 571720174 /nfs/dbraw/zinc/72/01/74/571720174.db2.gz OXPFXDSZPVGNAS-YFKPBYRVSA-N 0 0 199.210 0.184 10 0 ACAERN CC[C@H](CO)[C@H]1CCCS1(=O)=O 214133484 571720272 /nfs/dbraw/zinc/72/02/72/571720272.db2.gz WGRZVRLVKAXILO-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN CC(=O)c1nc2ncc(C)cn2n1 214126035 571720217 /nfs/dbraw/zinc/72/02/17/571720217.db2.gz NYPIJBSWVMZOMG-UHFFFAOYSA-N 0 0 176.179 0.635 10 0 ACAERN C[C@@H]([NH3+])[C@H]1CCCCCS1(=O)=O 214124236 571720238 /nfs/dbraw/zinc/72/02/38/571720238.db2.gz XPNBWVWYOJVJRX-HTQZYQBOSA-N 0 0 191.296 0.691 10 0 ACAERN O=S1(=O)CC([C@@H](CO)C2CC2)C1 214121213 571720240 /nfs/dbraw/zinc/72/02/40/571720240.db2.gz JUISTXJAGAFSAE-QMMMGPOBSA-N 0 0 190.264 0.050 10 0 ACAERN CC[C@@H](CO)[C@H]1CCCS1(=O)=O 214133425 571720302 /nfs/dbraw/zinc/72/03/02/571720302.db2.gz WGRZVRLVKAXILO-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@H](CO)[C@@H]1CCCS(=O)(=O)C1 214134771 571720340 /nfs/dbraw/zinc/72/03/40/571720340.db2.gz PFZCDWPBJSGCDH-HTQZYQBOSA-N 0 0 192.280 0.440 10 0 ACAERN CC[C@H](CCO)C1CS(=O)(=O)C1 214135382 571720345 /nfs/dbraw/zinc/72/03/45/571720345.db2.gz FOYVIZODCLAIHA-SSDOTTSWSA-N 0 0 192.280 0.440 10 0 ACAERN CC[C@H](CO)[C@H](C)CO 116669029 571720360 /nfs/dbraw/zinc/72/03/60/571720360.db2.gz IFPWAVCXUHSXDW-RNFRBKRXSA-N 0 0 132.203 0.633 10 0 ACAERN CC(C)[C@@H](CO)[C@H](C)CO 116671013 571720370 /nfs/dbraw/zinc/72/03/70/571720370.db2.gz GVIOYVUZPOGQQP-HTQZYQBOSA-N 0 0 146.230 0.879 10 0 ACAERN C[C@H](CO)[C@H]1CCCS(=O)(=O)C1 214134880 571720373 /nfs/dbraw/zinc/72/03/73/571720373.db2.gz PFZCDWPBJSGCDH-SFYZADRCSA-N 0 0 192.280 0.440 10 0 ACAERN C[C@H](CCO)[C@@H]1CCCS1(=O)=O 214133633 571720409 /nfs/dbraw/zinc/72/04/09/571720409.db2.gz PGEZSTYPGMUSDJ-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN CC[C@@H](CO)[C@@H]1CCCS1(=O)=O 214133306 571720411 /nfs/dbraw/zinc/72/04/11/571720411.db2.gz WGRZVRLVKAXILO-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@@H]([NH3+])[C@@H]1CCCCCS1(=O)=O 214124126 571720426 /nfs/dbraw/zinc/72/04/26/571720426.db2.gz XPNBWVWYOJVJRX-SFYZADRCSA-N 0 0 191.296 0.691 10 0 ACAERN C[C@H]([NH3+])[C@H]1CCCCCS1(=O)=O 214124182 571720432 /nfs/dbraw/zinc/72/04/32/571720432.db2.gz XPNBWVWYOJVJRX-JGVFFNPUSA-N 0 0 191.296 0.691 10 0 ACAERN CCO[C@@]12COC[C@H]1SC(=N)N2 116669894 571720436 /nfs/dbraw/zinc/72/04/36/571720436.db2.gz VZGASEIZPIZCFB-VDTYLAMSSA-N 0 0 188.252 0.180 10 0 ACAERN Cc1cccc2nc(=O)[nH]c(N)c12 116687892 571720443 /nfs/dbraw/zinc/72/04/43/571720443.db2.gz GQUHVQQIQSEIJK-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN C[C@@H]1C[C@@H]([NH2+]C/C=C/C(=O)[O-])CCO1 235282252 571720456 /nfs/dbraw/zinc/72/04/56/571720456.db2.gz PEWHIVLUEHEZSN-ALCGYSGWSA-N 0 0 199.250 0.784 10 0 ACAERN C[C@H](O)[C@H]1CCCCCS1(=O)=O 214132656 571720587 /nfs/dbraw/zinc/72/05/87/571720587.db2.gz OTSIOGCTRCURRH-JGVFFNPUSA-N 0 0 192.280 0.725 10 0 ACAERN COC[C@@H](C)OC(=O)c1cc(N)n[nH]1 70647404 571720611 /nfs/dbraw/zinc/72/06/11/571720611.db2.gz OXPFXDSZPVGNAS-RXMQYKEDSA-N 0 0 199.210 0.184 10 0 ACAERN CC(C)[C@@H](CO)[C@@H]1CCS1(=O)=O 214133834 571720657 /nfs/dbraw/zinc/72/06/57/571720657.db2.gz HGIKIMKYGYBTNU-SFYZADRCSA-N 0 0 192.280 0.438 10 0 ACAERN CC[C@@H](CO)[C@H](C)CO 116669028 571720666 /nfs/dbraw/zinc/72/06/66/571720666.db2.gz IFPWAVCXUHSXDW-RQJHMYQMSA-N 0 0 132.203 0.633 10 0 ACAERN C[C@H](CCCO)[C@H]1CCS1(=O)=O 214134497 571720698 /nfs/dbraw/zinc/72/06/98/571720698.db2.gz MVIRDTYTHPPDIJ-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN CC(C)[C@@H](CO)C1CS(=O)(=O)C1 214135201 571720719 /nfs/dbraw/zinc/72/07/19/571720719.db2.gz WXPBIGSJDQMLRE-MRVPVSSYSA-N 0 0 192.280 0.296 10 0 ACAERN CC(C)[C@H](CO)C1CS(=O)(=O)C1 214135250 571720762 /nfs/dbraw/zinc/72/07/62/571720762.db2.gz WXPBIGSJDQMLRE-QMMMGPOBSA-N 0 0 192.280 0.296 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]Cc1ncc[nH]1 70646396 571720774 /nfs/dbraw/zinc/72/07/74/571720774.db2.gz CWOMYRODZRLPGT-ZETCQYMHSA-N 0 0 197.238 0.753 10 0 ACAERN O=S1(=O)CC[C@H]1[C@H](CO)C1CC1 214120918 571720803 /nfs/dbraw/zinc/72/08/03/571720803.db2.gz VJNHLHBSQLXTMD-SFYZADRCSA-N 0 0 190.264 0.192 10 0 ACAERN O=S1(=O)CC[C@@H]1[C@H](CO)C1CC1 214121029 571720832 /nfs/dbraw/zinc/72/08/32/571720832.db2.gz VJNHLHBSQLXTMD-HTQZYQBOSA-N 0 0 190.264 0.192 10 0 ACAERN CCCNC(=O)[C@H](C)C[S@](C)=O 139494687 571721031 /nfs/dbraw/zinc/72/10/31/571721031.db2.gz JOOYAJRPHCQEQM-JMCQJSRRSA-N 0 0 191.296 0.527 10 0 ACAERN Cc1nnsc1[C@H]1C(=O)CCN1C 712187960 571720905 /nfs/dbraw/zinc/72/09/05/571720905.db2.gz UZTYYPSOCHHXDA-SSDOTTSWSA-N 0 0 197.263 0.792 10 0 ACAERN O=S1(=O)CC[C@@H]1[C@@H](CO)C1CC1 214121084 571720918 /nfs/dbraw/zinc/72/09/18/571720918.db2.gz VJNHLHBSQLXTMD-JGVFFNPUSA-N 0 0 190.264 0.192 10 0 ACAERN C[C@@H](CCO)[C@H]1CCS(=O)(=O)C1 214135072 571720926 /nfs/dbraw/zinc/72/09/26/571720926.db2.gz FXZDGDVUAJPZIT-YUMQZZPRSA-N 0 0 192.280 0.440 10 0 ACAERN C[C@H](CCO)[C@@H]1CCS(=O)(=O)C1 214135018 571720928 /nfs/dbraw/zinc/72/09/28/571720928.db2.gz FXZDGDVUAJPZIT-HTQZYQBOSA-N 0 0 192.280 0.440 10 0 ACAERN Nc1cccc2c1C(=O)NCCC2 116668076 571720931 /nfs/dbraw/zinc/72/09/31/571720931.db2.gz WHPZUSWOVWLODQ-UHFFFAOYSA-N 0 0 176.219 0.945 10 0 ACAERN CC1=CN(O)CC(C(N)=O)=C1 116710024 571722648 /nfs/dbraw/zinc/72/26/48/571722648.db2.gz VIMITCKXJNQCSU-UHFFFAOYSA-N 0 0 154.169 0.007 10 0 ACAERN Nc1cc(C(=O)OCC2CC2)[nH]n1 70647384 571720932 /nfs/dbraw/zinc/72/09/32/571720932.db2.gz YACGDIZDCHPSHF-UHFFFAOYSA-N 0 0 181.195 0.559 10 0 ACAERN CC(C)OCc1cc(=O)[nH]c(N)n1 116675182 571720979 /nfs/dbraw/zinc/72/09/79/571720979.db2.gz CFTFFWJXOMBBAH-UHFFFAOYSA-N 0 0 183.211 0.277 10 0 ACAERN CC[C@H](CCO)[C@@H]1CCS1(=O)=O 214134127 571720988 /nfs/dbraw/zinc/72/09/88/571720988.db2.gz RFFOKDXOPAFGOL-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN CC(=O)[C@H]1CCCCCS1(=O)=O 214121468 571721006 /nfs/dbraw/zinc/72/10/06/571721006.db2.gz FWSKHONSXUQXRR-MRVPVSSYSA-N 0 0 190.264 0.933 10 0 ACAERN O=C(C1CC1)[C@H]1CC(=O)N(C2CC2)C1 214138848 571722279 /nfs/dbraw/zinc/72/22/79/571722279.db2.gz YUDLVTRFLJKBNL-QMMMGPOBSA-N 0 0 193.246 0.976 10 0 ACAERN C[C@@H](CCCO)[C@@H]1CCS1(=O)=O 214134318 571721020 /nfs/dbraw/zinc/72/10/20/571721020.db2.gz MVIRDTYTHPPDIJ-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN CC(C)CN(C)C(=O)c1cc(N)n[nH]1 70646890 571721053 /nfs/dbraw/zinc/72/10/53/571721053.db2.gz FMPAZTMPWOIUDF-UHFFFAOYSA-N 0 0 196.254 0.720 10 0 ACAERN C[C@@H](CO)[C@@H]1CCCCS1(=O)=O 214132796 571721060 /nfs/dbraw/zinc/72/10/60/571721060.db2.gz PZDXPJSILGQBCV-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN O=S1(=O)CCC[C@H]1[C@@H](O)C1CC1 214120618 571721091 /nfs/dbraw/zinc/72/10/91/571721091.db2.gz UZSNGFWMYRGKJJ-YUMQZZPRSA-N 0 0 190.264 0.335 10 0 ACAERN CC(C)[C@H](CO)[C@H](C)CO 116671015 571721093 /nfs/dbraw/zinc/72/10/93/571721093.db2.gz GVIOYVUZPOGQQP-SFYZADRCSA-N 0 0 146.230 0.879 10 0 ACAERN CC(C)[C@H](CO)[C@H]1CCS1(=O)=O 214133994 571721116 /nfs/dbraw/zinc/72/11/16/571721116.db2.gz HGIKIMKYGYBTNU-JGVFFNPUSA-N 0 0 192.280 0.438 10 0 ACAERN CCCN(CC)C(=O)c1cc(N)n[nH]1 70646886 571721117 /nfs/dbraw/zinc/72/11/17/571721117.db2.gz RNTAIHPYJGNWES-UHFFFAOYSA-N 0 0 196.254 0.864 10 0 ACAERN CCO[C@]12COC[C@@H]1SC(=N)N2 116669893 571721130 /nfs/dbraw/zinc/72/11/30/571721130.db2.gz VZGASEIZPIZCFB-CAHLUQPWSA-N 0 0 188.252 0.180 10 0 ACAERN C[C@@H](CCO)[C@@H]1CCCS1(=O)=O 214133574 571721180 /nfs/dbraw/zinc/72/11/80/571721180.db2.gz PGEZSTYPGMUSDJ-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN CC[C@@H](CCO)[C@H]1CCS1(=O)=O 214134184 571721202 /nfs/dbraw/zinc/72/12/02/571721202.db2.gz RFFOKDXOPAFGOL-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN OC1(c2cnc3ncnn3c2)CC1 214125868 571721217 /nfs/dbraw/zinc/72/12/17/571721217.db2.gz LVZUSPTXUHMGEH-UHFFFAOYSA-N 0 0 176.179 0.106 10 0 ACAERN CC(C)ONCCC(=O)NC1CC1 393394030 571721247 /nfs/dbraw/zinc/72/12/47/571721247.db2.gz CUUIWJYPMZWMJS-UHFFFAOYSA-N 0 0 186.255 0.585 10 0 ACAERN CC(=O)N1CCc2cc(N)ncc21 214149024 571722285 /nfs/dbraw/zinc/72/22/85/571722285.db2.gz PABLITSAHVVSEM-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN CCn1cc(OCCC(=O)OC)cn1 161978239 571721285 /nfs/dbraw/zinc/72/12/85/571721285.db2.gz FLWKZOKAIPMEEX-UHFFFAOYSA-N 0 0 198.222 0.845 10 0 ACAERN O=S1(=O)CC([C@@H](O)C2CCC2)C1 214121705 571721310 /nfs/dbraw/zinc/72/13/10/571721310.db2.gz UCVCKNBOCWBATG-QMMMGPOBSA-N 0 0 190.264 0.192 10 0 ACAERN C[C@H](CCO)[C@H]1CCCS1(=O)=O 214133754 571721357 /nfs/dbraw/zinc/72/13/57/571721357.db2.gz PGEZSTYPGMUSDJ-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@H](CO)[C@@H]1CCCCS1(=O)=O 214132851 571721361 /nfs/dbraw/zinc/72/13/61/571721361.db2.gz PZDXPJSILGQBCV-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN CC(C)O[C@@H](CC[NH3+])C(=O)[O-] 687798575 571721374 /nfs/dbraw/zinc/72/13/74/571721374.db2.gz IDKOXAYMXGKJOV-LURJTMIESA-N 0 0 161.201 0.213 10 0 ACAERN CC(C)[C@@H](CO)[C@H]1CCS1(=O)=O 214133936 571721338 /nfs/dbraw/zinc/72/13/38/571721338.db2.gz HGIKIMKYGYBTNU-HTQZYQBOSA-N 0 0 192.280 0.438 10 0 ACAERN CCOC(=O)COc1cnn(CC)c1 161974928 571721442 /nfs/dbraw/zinc/72/14/42/571721442.db2.gz HTLFPEGOUJFBDT-UHFFFAOYSA-N 0 0 198.222 0.845 10 0 ACAERN c1c[nH]c(CNCc2c[nH]cn2)n1 70646389 571721493 /nfs/dbraw/zinc/72/14/93/571721493.db2.gz AHWDLIJKDBKHBQ-UHFFFAOYSA-N 0 0 177.211 0.423 10 0 ACAERN CC(C)CC[C@H]([NH3+])c1nnn[n-]1 394026485 571721505 /nfs/dbraw/zinc/72/15/05/571721505.db2.gz GXZWILAVUKONIN-LURJTMIESA-N 0 0 169.232 0.636 10 0 ACAERN CCN(C(=O)c1cc(N)n[nH]1)C(C)C 70646882 571721548 /nfs/dbraw/zinc/72/15/48/571721548.db2.gz ANXASEUCVZTEKC-UHFFFAOYSA-N 0 0 196.254 0.862 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]Cc1ncc[nH]1 70646397 571721668 /nfs/dbraw/zinc/72/16/68/571721668.db2.gz CWOMYRODZRLPGT-SSDOTTSWSA-N 0 0 197.238 0.753 10 0 ACAERN CC(C)N(CCCO)C(N)=O 38099765 571721773 /nfs/dbraw/zinc/72/17/73/571721773.db2.gz GWPCLXYOPZOOIZ-UHFFFAOYSA-N 0 0 160.217 0.158 10 0 ACAERN COc1cc(OC)c(OC)nc1CO 214150943 571721848 /nfs/dbraw/zinc/72/18/48/571721848.db2.gz KMDXXEJQWCFBRH-UHFFFAOYSA-N 0 0 199.206 0.600 10 0 ACAERN Cc1nc[nH]c1CNCc1ncc[nH]1 70646278 571721927 /nfs/dbraw/zinc/72/19/27/571721927.db2.gz NNXIQHFMWFVEFX-UHFFFAOYSA-N 0 0 191.238 0.731 10 0 ACAERN C[C@H](O)[C@H]1CCCS(=O)(=O)CC1 214135702 571722016 /nfs/dbraw/zinc/72/20/16/571722016.db2.gz SLJFYHCRKCKWFX-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@@H](NCc1ncc[nH]1)c1cc[nH]n1 70646299 571722115 /nfs/dbraw/zinc/72/21/15/571722115.db2.gz VLVMTMJXIRARIO-SSDOTTSWSA-N 0 0 191.238 0.984 10 0 ACAERN O=C(C1CC1)[C@@H]1CC(=O)N(C2CC2)C1 214138793 571722121 /nfs/dbraw/zinc/72/21/21/571722121.db2.gz YUDLVTRFLJKBNL-MRVPVSSYSA-N 0 0 193.246 0.976 10 0 ACAERN CCN(C(=O)c1cc(N)n[nH]1)C1CC1 70646880 571722164 /nfs/dbraw/zinc/72/21/64/571722164.db2.gz NMXSKWZIEMTXIH-UHFFFAOYSA-N 0 0 194.238 0.616 10 0 ACAERN Cc1nnsc1[C@@H]1C(=O)CCN1C 712187970 571722172 /nfs/dbraw/zinc/72/21/72/571722172.db2.gz UZTYYPSOCHHXDA-ZETCQYMHSA-N 0 0 197.263 0.792 10 0 ACAERN CCOC(=O)c1nc(N(C)C)no1 161933717 571722302 /nfs/dbraw/zinc/72/23/02/571722302.db2.gz FMTICETXRSUNCC-UHFFFAOYSA-N 0 0 185.183 0.312 10 0 ACAERN CCc1cnc2nc(CN)nn2c1 214152239 571722335 /nfs/dbraw/zinc/72/23/35/571722335.db2.gz JCDDWADYDJOVNX-UHFFFAOYSA-N 0 0 177.211 0.145 10 0 ACAERN CCn1cc(OC[C@@H](C)O)cn1 162024706 571722353 /nfs/dbraw/zinc/72/23/53/571722353.db2.gz WPJSDOOLUCUQND-SSDOTTSWSA-N 0 0 170.212 0.663 10 0 ACAERN COc1ncc(O)c([C@H](C)O)c1OC 214150793 571722389 /nfs/dbraw/zinc/72/23/89/571722389.db2.gz QJKTZINXWSPQBS-YFKPBYRVSA-N 0 0 199.206 0.858 10 0 ACAERN COC(=O)C1=C(O)C(C(=O)OC)N=C1 214141047 571722393 /nfs/dbraw/zinc/72/23/93/571722393.db2.gz JTQBUTFLLZLJHJ-UHFFFAOYSA-N 0 0 199.162 0.294 10 0 ACAERN COc1cnc(OC)c(OC)c1CO 214151019 571722465 /nfs/dbraw/zinc/72/24/65/571722465.db2.gz VDDVMQXKXPVNJQ-UHFFFAOYSA-N 0 0 199.206 0.600 10 0 ACAERN COC(=O)C/C=C/[C@H](C)CO 139608914 571722537 /nfs/dbraw/zinc/72/25/37/571722537.db2.gz LXAGNMPJSAJYJN-SDLBARTOSA-N 0 0 158.197 0.734 10 0 ACAERN CNCc1nc2ncc(C)cn2n1 214151711 571722678 /nfs/dbraw/zinc/72/26/78/571722678.db2.gz VRMRUIXZJLNTSM-UHFFFAOYSA-N 0 0 177.211 0.152 10 0 ACAERN C[C@@H](O)[C@@H]1CCCS(=O)(=O)CC1 214135649 571722635 /nfs/dbraw/zinc/72/26/35/571722635.db2.gz SLJFYHCRKCKWFX-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN COc1ncc(O)c([C@@H](C)O)c1OC 214150852 571722645 /nfs/dbraw/zinc/72/26/45/571722645.db2.gz QJKTZINXWSPQBS-RXMQYKEDSA-N 0 0 199.206 0.858 10 0 ACAERN CCn1cc(OCC(=O)OC)cn1 161973456 571722715 /nfs/dbraw/zinc/72/27/15/571722715.db2.gz GHMDIOIFSFYDEE-UHFFFAOYSA-N 0 0 184.195 0.455 10 0 ACAERN C=C1NNC(=O)C=C1C 725390742 571722776 /nfs/dbraw/zinc/72/27/76/571722776.db2.gz WVJRAUZIWFNBDW-UHFFFAOYSA-N 0 0 124.143 0.081 10 0 ACAERN C[C@H](CCCO)C1CS(=O)(=O)C1 214135514 571722789 /nfs/dbraw/zinc/72/27/89/571722789.db2.gz HGHWHPJBMPCCTK-SSDOTTSWSA-N 0 0 192.280 0.440 10 0 ACAERN Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1C 116695936 571722834 /nfs/dbraw/zinc/72/28/34/571722834.db2.gz VJZAVSGPCNCROS-UHFFFAOYSA-N 0 0 190.202 0.833 10 0 ACAERN CCN(CC)C(C(=O)OC)=C(C)N 214135580 571722750 /nfs/dbraw/zinc/72/27/50/571722750.db2.gz MXTPLXOXCXSQKJ-BQYQJAHWSA-N 0 0 186.255 0.691 10 0 ACAERN CCn1cc(OC[C@H](C)O)cn1 162024812 571722917 /nfs/dbraw/zinc/72/29/17/571722917.db2.gz WPJSDOOLUCUQND-ZETCQYMHSA-N 0 0 170.212 0.663 10 0 ACAERN Nc1nc2c(O)cccc2c(=O)[nH]1 214143037 571723036 /nfs/dbraw/zinc/72/30/36/571723036.db2.gz MMADVCKYGSCNKF-UHFFFAOYSA-N 0 0 177.163 0.211 10 0 ACAERN Cc1oc2nc(=O)[nH]c(N)c2c1C 116694726 571723077 /nfs/dbraw/zinc/72/30/77/571723077.db2.gz LTDVYJSWSCOTER-UHFFFAOYSA-N 0 0 179.179 0.715 10 0 ACAERN COc1cccc2c(N)[nH]c(=O)nc12 116694915 571723100 /nfs/dbraw/zinc/72/31/00/571723100.db2.gz VGXAUFFXRFKHNB-UHFFFAOYSA-N 0 0 191.190 0.514 10 0 ACAERN CCc1nnc(CN(C)C)n1C 139464811 571723135 /nfs/dbraw/zinc/72/31/35/571723135.db2.gz FXUZRMGWEVRQRS-UHFFFAOYSA-N 0 0 168.244 0.439 10 0 ACAERN Nc1[nH]c(=O)[nH]c2cccc(=O)c1-2 116695657 571723245 /nfs/dbraw/zinc/72/32/45/571723245.db2.gz QVMRWFSUGKDJLF-UHFFFAOYSA-N 0 0 177.163 0.211 10 0 ACAERN CCOC(=O)c1nc(N(C)CC)no1 162275757 571723251 /nfs/dbraw/zinc/72/32/51/571723251.db2.gz KOJJXZXNUDBRQE-UHFFFAOYSA-N 0 0 199.210 0.702 10 0 ACAERN Cc1ccc(=N)n(C)n1 139733963 571724292 /nfs/dbraw/zinc/72/42/92/571724292.db2.gz LXGXPAAQZPSPFW-UHFFFAOYSA-N 0 0 123.159 0.208 10 0 ACAERN CCc1cc2ncc(CO)cn2n1 214150221 571723494 /nfs/dbraw/zinc/72/34/94/571723494.db2.gz JLVDFJOYUXAXAO-UHFFFAOYSA-N 0 0 177.207 0.784 10 0 ACAERN Nc1[nH]c(=O)[nH]c2cc(=O)ccc1-2 116694408 571723654 /nfs/dbraw/zinc/72/36/54/571723654.db2.gz LBKYMTNMVVVXRT-UHFFFAOYSA-N 0 0 177.163 0.211 10 0 ACAERN CN1CC(=O)C[C@@H]1C1CC1 23846232 571723842 /nfs/dbraw/zinc/72/38/42/571723842.db2.gz KJTSEZVOCNWFCU-MRVPVSSYSA-N 0 0 139.198 0.670 10 0 ACAERN Brc1nc2ccncn2n1 214139689 571723851 /nfs/dbraw/zinc/72/38/51/571723851.db2.gz KKVDINKKPUUKNR-UHFFFAOYSA-N 0 0 199.011 0.887 10 0 ACAERN C[C@@H](O)[C@H]1CCCS(=O)(=O)CC1 214135756 571723866 /nfs/dbraw/zinc/72/38/66/571723866.db2.gz SLJFYHCRKCKWFX-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN Cc1ccc2c(N)[nH]c(=O)nc2c1 116694966 571723883 /nfs/dbraw/zinc/72/38/83/571723883.db2.gz ANURLZXKELSMJH-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN CCCNS(=O)(=O)CC(C)C 70649960 571723894 /nfs/dbraw/zinc/72/38/94/571723894.db2.gz LZKPMNCTFKUWIX-UHFFFAOYSA-N 0 0 179.285 0.972 10 0 ACAERN C[C@H](O)[C@@H]1CCCS(=O)(=O)CC1 214135600 571723910 /nfs/dbraw/zinc/72/39/10/571723910.db2.gz SLJFYHCRKCKWFX-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN CO[C@@H]1CCCCNC1=O 23703345 571723994 /nfs/dbraw/zinc/72/39/94/571723994.db2.gz ORGDAHMDMKCDFX-ZCFIWIBFSA-N 0 0 143.186 0.302 10 0 ACAERN CN(C)C(=O)[C@H](CO)C(C)(C)C 388467578 571724130 /nfs/dbraw/zinc/72/41/30/571724130.db2.gz KJKDQYXSQMIDCW-ZETCQYMHSA-N 0 0 173.256 0.729 10 0 ACAERN C=CC(=O)N[C@H](C)C(OC)OC 70653059 571726229 /nfs/dbraw/zinc/72/62/29/571726229.db2.gz RIIXQCBKELNJHV-ZCFIWIBFSA-N 0 0 173.212 0.296 10 0 ACAERN O[C@@]1(C2CC2)CCCOC1 23789562 571724398 /nfs/dbraw/zinc/72/43/98/571724398.db2.gz CXKDFAMFWNWHOK-QMMMGPOBSA-N 0 0 142.198 0.938 10 0 ACAERN C[C@@]1(Cl)OC(=O)O[C@]1(O)Cl 306774376 571726575 /nfs/dbraw/zinc/72/65/75/571726575.db2.gz JYLAIHIILPVGOA-DMTCNVIQSA-N 0 0 186.978 0.993 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@]1(O)C1CC1 116751002 571724465 /nfs/dbraw/zinc/72/44/65/571724465.db2.gz KRMAIMJNLZCWRZ-IONNQARKSA-N 0 0 169.224 0.426 10 0 ACAERN O=C1OCC[C@@H]1N1CCC1 23903691 571724479 /nfs/dbraw/zinc/72/44/79/571724479.db2.gz INLBPMSANRMGNY-LURJTMIESA-N 0 0 141.170 0.008 10 0 ACAERN CN1CCC(=O)[C@]1(C)c1cn(C)cn1 712203635 571724859 /nfs/dbraw/zinc/72/48/59/571724859.db2.gz LDFLQWYMBKMPOC-JTQLQIEISA-N 0 0 193.250 0.540 10 0 ACAERN CN1CCC(=O)[C@@]1(C)c1cn(C)cn1 712203641 571724549 /nfs/dbraw/zinc/72/45/49/571724549.db2.gz LDFLQWYMBKMPOC-SNVBAGLBSA-N 0 0 193.250 0.540 10 0 ACAERN CC[C@]1(COC)C[NH2+]C[C@@H]1C(=O)[O-] 70657542 571724562 /nfs/dbraw/zinc/72/45/62/571724562.db2.gz PMWLURVCIMKSJX-VXNVDRBHSA-N 0 0 187.239 0.333 10 0 ACAERN CCOC(=O)C[C@@H](C)N(C)C(C)=O 388671382 571725055 /nfs/dbraw/zinc/72/50/55/571725055.db2.gz YAMSLERLDGTTAC-SSDOTTSWSA-N 0 0 187.239 0.806 10 0 ACAERN C/C=C/[C@@H](O)C[C@H](O)CC(=O)OC 139691926 571724564 /nfs/dbraw/zinc/72/45/64/571724564.db2.gz GVWNPIUEUBXNJZ-ZGNIKFQOSA-N 0 0 188.223 0.238 10 0 ACAERN CC[C@@]1(COC)C[NH2+]C[C@H]1C(=O)[O-] 70657545 571724591 /nfs/dbraw/zinc/72/45/91/571724591.db2.gz PMWLURVCIMKSJX-CBAPKCEASA-N 0 0 187.239 0.333 10 0 ACAERN CC[C@@](O)(COC)c1cnccn1 70657328 571724602 /nfs/dbraw/zinc/72/46/02/571724602.db2.gz YHMSSVLCNLMMJR-SECBINFHSA-N 0 0 182.223 0.721 10 0 ACAERN CC[C@@](COC)([NH2+]C)C(=O)[O-] 70657005 571724607 /nfs/dbraw/zinc/72/46/07/571724607.db2.gz ZJZUZODBQKBRPX-ZETCQYMHSA-N 0 0 161.201 0.086 10 0 ACAERN CC[C@@](COC)([NH2+]C1CC1)C(=O)[O-] 70657013 571725472 /nfs/dbraw/zinc/72/54/72/571725472.db2.gz GHMJZNSKTZJBHW-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN CC[C@@H](COC)N1CCC(=O)C1=O 70658749 571724619 /nfs/dbraw/zinc/72/46/19/571724619.db2.gz FFLKJLXMRQQADO-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN CC[C@@H](C)NC(=O)CN1CCCN1 400323651 571725473 /nfs/dbraw/zinc/72/54/73/571725473.db2.gz WYEOFRUCLLKMTR-MRVPVSSYSA-N 0 0 185.271 0.111 10 0 ACAERN CC[C@@H](COC)N1C[C@H](O)CC1=O 70659285 571724648 /nfs/dbraw/zinc/72/46/48/571724648.db2.gz BGYDIFKYTPYTAY-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN c1cnc(N2CCC2)nn1 23894559 571724677 /nfs/dbraw/zinc/72/46/77/571724677.db2.gz OAFSLIIXJDPWKW-UHFFFAOYSA-N 0 0 136.158 0.082 10 0 ACAERN CC[C@H](COC)NC(=O)CC(C)=O 70659198 571724701 /nfs/dbraw/zinc/72/47/01/571724701.db2.gz RACDZRARQKVKOH-MRVPVSSYSA-N 0 0 187.239 0.507 10 0 ACAERN COC(=O)C=CNC[C@]12COC[C@H]1C2 689323075 571724744 /nfs/dbraw/zinc/72/47/44/571724744.db2.gz VVJCWXQQNZGQST-XPDWMRMNSA-N 0 0 197.234 0.299 10 0 ACAERN CCC[C@@H](COC)NC(N)=S 70658761 571724747 /nfs/dbraw/zinc/72/47/47/571724747.db2.gz WDAAHCFDAJPORA-LURJTMIESA-N 0 0 176.285 0.635 10 0 ACAERN C[C@@H](CO)CN1C(=O)CC1(C)C 687798678 571731296 /nfs/dbraw/zinc/73/12/96/571731296.db2.gz QXFFEDBGLIWXKL-SSDOTTSWSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@](O)(COC)[C@H]1CCOC1 70657256 571724759 /nfs/dbraw/zinc/72/47/59/571724759.db2.gz LDEIJRADEXQVLC-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN CC[C@@](O)(COC)Cc1cnn(C)c1 70657277 571724767 /nfs/dbraw/zinc/72/47/67/571724767.db2.gz WLAPLSFJSRYRRR-JTQLQIEISA-N 0 0 198.266 0.750 10 0 ACAERN COC[C@@H](O)CNc1ccccc1N 70652295 571724799 /nfs/dbraw/zinc/72/47/99/571724799.db2.gz TTZBMBBKMBZXOL-QMMMGPOBSA-N 0 0 196.250 0.688 10 0 ACAERN CC(C)CN[N+](=O)[O-] 207253320 571724850 /nfs/dbraw/zinc/72/48/50/571724850.db2.gz UGUFBDAWRGLNQK-UHFFFAOYSA-N 0 0 118.136 0.424 10 0 ACAERN O[C@H](C1CCC1)C1COC1 23886576 571724824 /nfs/dbraw/zinc/72/48/24/571724824.db2.gz GROJWYYYAHHFKN-MRVPVSSYSA-N 0 0 142.198 0.794 10 0 ACAERN CCC[C@@H](COC)NC(N)=O 70658801 571724835 /nfs/dbraw/zinc/72/48/35/571724835.db2.gz CFQPFANSQWVHSY-LURJTMIESA-N 0 0 160.217 0.470 10 0 ACAERN O=C([O-])CCC[NH2+]C[C@]12COC[C@H]1C2 689321805 571724869 /nfs/dbraw/zinc/72/48/69/571724869.db2.gz OSTBAIKOYOZWRW-PSASIEDQSA-N 0 0 199.250 0.477 10 0 ACAERN CC[C@@](COC)([NH2+]C(C)C)C(=O)[O-] 70657011 571724900 /nfs/dbraw/zinc/72/49/00/571724900.db2.gz POIZCKNKQSAWRJ-VIFPVBQESA-N 0 0 189.255 0.864 10 0 ACAERN CN(C)C(=O)[C@@H](CO)C(C)(C)C 388467577 571724911 /nfs/dbraw/zinc/72/49/11/571724911.db2.gz KJKDQYXSQMIDCW-SSDOTTSWSA-N 0 0 173.256 0.729 10 0 ACAERN CC[C@](COC)(C(=O)[O-])[NH+](C)C 70657425 571724951 /nfs/dbraw/zinc/72/49/51/571724951.db2.gz PXWWLXZRPSELQC-QMMMGPOBSA-N 0 0 175.228 0.428 10 0 ACAERN CC[C@H]1NC(=O)C(C)(C)C1=O 116749170 571724957 /nfs/dbraw/zinc/72/49/57/571724957.db2.gz MIBYYKJDTCCMFF-RXMQYKEDSA-N 0 0 155.197 0.490 10 0 ACAERN COC(=O)N[C@@H](C)C(OC)OC 70653467 571725019 /nfs/dbraw/zinc/72/50/19/571725019.db2.gz UMSSWOZQILEKRZ-YFKPBYRVSA-N 0 0 177.200 0.350 10 0 ACAERN CC[C@@H](COC)N1CCC(=O)C1 70658743 571725028 /nfs/dbraw/zinc/72/50/28/571725028.db2.gz KBEGMZUBKBXSAE-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN CC[C@](O)(COC)c1cnn(C)c1 70657343 571725047 /nfs/dbraw/zinc/72/50/47/571725047.db2.gz DJEGEANNDCWCQT-VIFPVBQESA-N 0 0 184.239 0.664 10 0 ACAERN CC[C@H](COC)N1CCC(=O)C1 70658744 571725053 /nfs/dbraw/zinc/72/50/53/571725053.db2.gz KBEGMZUBKBXSAE-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN OCC1=NN=C2C=CC=C21 24403881 571732062 /nfs/dbraw/zinc/73/20/62/571732062.db2.gz FRJXDXVAKAOZEC-UHFFFAOYSA-N 0 0 134.138 0.286 10 0 ACAERN CC[NH2+][C@@](CC)(COC)C(=O)[O-] 70657007 571725070 /nfs/dbraw/zinc/72/50/70/571725070.db2.gz GEXBSXDDKVAUBB-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN CC[C@@](O)(COC)c1nccn1C 70657186 571725085 /nfs/dbraw/zinc/72/50/85/571725085.db2.gz XOBHKWVUPWNNIB-SECBINFHSA-N 0 0 184.239 0.664 10 0 ACAERN CCOC(=O)CNC[C@]12COC[C@H]1C2 689321811 571725088 /nfs/dbraw/zinc/72/50/88/571725088.db2.gz OTLUYERDBBLUBF-PSASIEDQSA-N 0 0 199.250 0.176 10 0 ACAERN CC[C@@](COC)(NC)C(=O)OC 70657023 571725102 /nfs/dbraw/zinc/72/51/02/571725102.db2.gz IYOIVFUIJIKUFN-QMMMGPOBSA-N 0 0 175.228 0.174 10 0 ACAERN CC[C@](COC)([NH2+]C(C)C)C(=O)[O-] 70657010 571725107 /nfs/dbraw/zinc/72/51/07/571725107.db2.gz POIZCKNKQSAWRJ-SECBINFHSA-N 0 0 189.255 0.864 10 0 ACAERN Cn1cc(N)nc1C1CC1 23879710 571725117 /nfs/dbraw/zinc/72/51/17/571725117.db2.gz CFZPQEPVOIUUNG-UHFFFAOYSA-N 0 0 137.186 0.880 10 0 ACAERN CCSCC1=N[C@H](C)C(=O)N1 233817349 571725126 /nfs/dbraw/zinc/72/51/26/571725126.db2.gz ACBBWOYCEWZTDX-RXMQYKEDSA-N 0 0 172.253 0.656 10 0 ACAERN CC[C@](COC)([NH2+]C)C(=O)[O-] 70657004 571725194 /nfs/dbraw/zinc/72/51/94/571725194.db2.gz ZJZUZODBQKBRPX-SSDOTTSWSA-N 0 0 161.201 0.086 10 0 ACAERN CC[C@@](O)(COC)[C@@H]1CCOC1 70657254 571725219 /nfs/dbraw/zinc/72/52/19/571725219.db2.gz LDEIJRADEXQVLC-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN CCOC(=O)[C@@](O)(CC)COC 70657476 571725228 /nfs/dbraw/zinc/72/52/28/571725228.db2.gz CDBFWPMKWKDXIO-MRVPVSSYSA-N 0 0 176.212 0.337 10 0 ACAERN CC[C@H](COC)N1C(=O)C=CC1=O 70658814 571725245 /nfs/dbraw/zinc/72/52/45/571725245.db2.gz MSYPYBZLYWVZCN-SSDOTTSWSA-N 0 0 183.207 0.336 10 0 ACAERN CCC[C@H](COC)N1C(=O)C=CC1=O 70658818 571725311 /nfs/dbraw/zinc/72/53/11/571725311.db2.gz UTOXIKRTHOUOEL-MRVPVSSYSA-N 0 0 197.234 0.727 10 0 ACAERN CCOC(=O)CNC[C@@]12COC[C@@H]1C2 689321814 571725344 /nfs/dbraw/zinc/72/53/44/571725344.db2.gz OTLUYERDBBLUBF-WPRPVWTQSA-N 0 0 199.250 0.176 10 0 ACAERN CCC[C@H](COC)N1CCC(=O)C1=O 70658758 571725353 /nfs/dbraw/zinc/72/53/53/571725353.db2.gz GRPGWXJNIXWXIA-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN CCCOC#N 139730188 571725359 /nfs/dbraw/zinc/72/53/59/571725359.db2.gz NFQPKQCSKRLPHP-UHFFFAOYSA-N 0 0 85.106 0.894 10 0 ACAERN C[C@H]1OC(=O)N[C@@H]1C1CC1 23846072 571725392 /nfs/dbraw/zinc/72/53/92/571725392.db2.gz SITMFBSDFFEWEV-XINAWCOVSA-N 0 0 141.170 0.893 10 0 ACAERN CCC1(CC)C(=O)N[C@H](C)C1=O 116750831 571725425 /nfs/dbraw/zinc/72/54/25/571725425.db2.gz OMHYYSAOWUHVCN-ZCFIWIBFSA-N 0 0 169.224 0.880 10 0 ACAERN CCNC(=O)N[C@H](C)C(OC)OC 70653456 571725435 /nfs/dbraw/zinc/72/54/35/571725435.db2.gz PSQCNQXFRAAKBX-ZCFIWIBFSA-N 0 0 190.243 0.313 10 0 ACAERN CC[C@](O)(COC)Cc1cnn(C)c1 70657276 571725439 /nfs/dbraw/zinc/72/54/39/571725439.db2.gz WLAPLSFJSRYRRR-SNVBAGLBSA-N 0 0 198.266 0.750 10 0 ACAERN CC[NH2+][C@](CC)(COC)C(=O)[O-] 70657006 571725443 /nfs/dbraw/zinc/72/54/43/571725443.db2.gz GEXBSXDDKVAUBB-MRVPVSSYSA-N 0 0 175.228 0.476 10 0 ACAERN O[C@]1(C2CC2)CCCOC1 23789564 571725448 /nfs/dbraw/zinc/72/54/48/571725448.db2.gz CXKDFAMFWNWHOK-MRVPVSSYSA-N 0 0 142.198 0.938 10 0 ACAERN CC[C@@]1(COC)C[NH2+]C[C@@H]1C(=O)[O-] 70657543 571725450 /nfs/dbraw/zinc/72/54/50/571725450.db2.gz PMWLURVCIMKSJX-APPZFPTMSA-N 0 0 187.239 0.333 10 0 ACAERN CC[C@](O)(COC)c1ccnn1C 70657399 571725499 /nfs/dbraw/zinc/72/54/99/571725499.db2.gz UTCZZKHFJXJPJH-VIFPVBQESA-N 0 0 184.239 0.664 10 0 ACAERN COC(=O)C1(c2cn(C)cn2)CC1 139844107 571725504 /nfs/dbraw/zinc/72/55/04/571725504.db2.gz JMLPCRBJBKQWCO-UHFFFAOYSA-N 0 0 180.207 0.625 10 0 ACAERN CCSCC1=N[C@@H](C)C(=O)N1 233817326 571725513 /nfs/dbraw/zinc/72/55/13/571725513.db2.gz ACBBWOYCEWZTDX-YFKPBYRVSA-N 0 0 172.253 0.656 10 0 ACAERN C[C@@H]1NC(=O)C[C@@]1(O)C1CC1 116750841 571725516 /nfs/dbraw/zinc/72/55/16/571725516.db2.gz IJZQRVBVNFZWAR-XNCJUZBTSA-N 0 0 155.197 0.036 10 0 ACAERN CCOC(=O)[C@](O)(CC)COC 70657477 571725537 /nfs/dbraw/zinc/72/55/37/571725537.db2.gz CDBFWPMKWKDXIO-QMMMGPOBSA-N 0 0 176.212 0.337 10 0 ACAERN CCSCC1=NCC(=O)N1 233817309 571725540 /nfs/dbraw/zinc/72/55/40/571725540.db2.gz GPJNSJXVLKLWOU-UHFFFAOYSA-N 0 0 158.226 0.268 10 0 ACAERN CC[C@@](COC)(C(=O)[O-])[NH+](C)C 70657424 571725555 /nfs/dbraw/zinc/72/55/55/571725555.db2.gz PXWWLXZRPSELQC-MRVPVSSYSA-N 0 0 175.228 0.428 10 0 ACAERN CC[C@@](O)(COC)c1cccnc1N 70657220 571725562 /nfs/dbraw/zinc/72/55/62/571725562.db2.gz IYHOFTPSWIXBOY-SNVBAGLBSA-N 0 0 196.250 0.908 10 0 ACAERN CCC[C@H](COC)NC(=S)NN 70658904 571725576 /nfs/dbraw/zinc/72/55/76/571725576.db2.gz UFPIBOYJLVSUFT-ZCFIWIBFSA-N 0 0 191.300 0.139 10 0 ACAERN Cc1ccnc(CN(C)C)n1 139693459 571725601 /nfs/dbraw/zinc/72/56/01/571725601.db2.gz SNNVSYGTMPEBJM-UHFFFAOYSA-N 0 0 151.213 0.847 10 0 ACAERN CC[C@@](O)(COC)c1cncnc1 70657278 571725661 /nfs/dbraw/zinc/72/56/61/571725661.db2.gz XIRIMWXXQZVXCT-SECBINFHSA-N 0 0 182.223 0.721 10 0 ACAERN O=C([O-])CCC[NH2+]C[C@@]12COC[C@@H]1C2 689321808 571725665 /nfs/dbraw/zinc/72/56/65/571725665.db2.gz OSTBAIKOYOZWRW-WPRPVWTQSA-N 0 0 199.250 0.477 10 0 ACAERN C[C@@H]1OC(=O)N[C@@H]1C1CC1 23846068 571725611 /nfs/dbraw/zinc/72/56/11/571725611.db2.gz SITMFBSDFFEWEV-NJGYIYPDSA-N 0 0 141.170 0.893 10 0 ACAERN CC[C@](O)(COC)c1cccnc1N 70657221 571725618 /nfs/dbraw/zinc/72/56/18/571725618.db2.gz IYHOFTPSWIXBOY-JTQLQIEISA-N 0 0 196.250 0.908 10 0 ACAERN CC[C@](O)(COC)[C@H]1CCOC1 70657257 571725704 /nfs/dbraw/zinc/72/57/04/571725704.db2.gz LDEIJRADEXQVLC-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN CC[C@@H](COC)N1C(=O)C=C(C)C1=O 70658811 571725772 /nfs/dbraw/zinc/72/57/72/571725772.db2.gz FKVFRVXYAOCXQT-QMMMGPOBSA-N 0 0 197.234 0.727 10 0 ACAERN CC[C@](O)(COC)c1nccn1C 70657187 571725773 /nfs/dbraw/zinc/72/57/73/571725773.db2.gz XOBHKWVUPWNNIB-VIFPVBQESA-N 0 0 184.239 0.664 10 0 ACAERN CCC[C@@H](COC)N1CCC(=O)C1=O 70658757 571725775 /nfs/dbraw/zinc/72/57/75/571725775.db2.gz GRPGWXJNIXWXIA-QMMMGPOBSA-N 0 0 199.250 0.603 10 0 ACAERN CC[C@@](O)(COC)c1cnn(C)c1 70657342 571725789 /nfs/dbraw/zinc/72/57/89/571725789.db2.gz DJEGEANNDCWCQT-SECBINFHSA-N 0 0 184.239 0.664 10 0 ACAERN CC[C@](COC)([NH2+]C1CC1)C(=O)[O-] 70657012 571725820 /nfs/dbraw/zinc/72/58/20/571725820.db2.gz GHMJZNSKTZJBHW-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@H]1[NH2+]CCO 70652847 571725824 /nfs/dbraw/zinc/72/58/24/571725824.db2.gz AJEDTEZHYOTUEW-UYXSQOIJSA-N 0 0 199.250 0.068 10 0 ACAERN CCC[C@@H](COC)N1C(=O)C=CC1=O 70658817 571725825 /nfs/dbraw/zinc/72/58/25/571725825.db2.gz UTOXIKRTHOUOEL-QMMMGPOBSA-N 0 0 197.234 0.727 10 0 ACAERN COC(=O)N[C@H](C)C(OC)OC 70653468 571725832 /nfs/dbraw/zinc/72/58/32/571725832.db2.gz UMSSWOZQILEKRZ-RXMQYKEDSA-N 0 0 177.200 0.350 10 0 ACAERN CC[C@](COC)(NC)C(=O)OC 70657022 571725842 /nfs/dbraw/zinc/72/58/42/571725842.db2.gz IYOIVFUIJIKUFN-MRVPVSSYSA-N 0 0 175.228 0.174 10 0 ACAERN CC[C@H](COC)N1CCC(=O)C1=O 70658750 571725880 /nfs/dbraw/zinc/72/58/80/571725880.db2.gz FFLKJLXMRQQADO-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN C=CC(=O)N[C@@H](C)C(OC)OC 70653058 571725903 /nfs/dbraw/zinc/72/59/03/571725903.db2.gz RIIXQCBKELNJHV-LURJTMIESA-N 0 0 173.212 0.296 10 0 ACAERN CC[C@H](COC)N1C[C@@H](O)CC1=O 70659288 571726147 /nfs/dbraw/zinc/72/61/47/571726147.db2.gz BGYDIFKYTPYTAY-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN CCC[C@H](COC)NC(N)=S 70658762 571725910 /nfs/dbraw/zinc/72/59/10/571725910.db2.gz WDAAHCFDAJPORA-ZCFIWIBFSA-N 0 0 176.285 0.635 10 0 ACAERN CCC[C@@H](COC)NC(=S)NN 70658903 571725954 /nfs/dbraw/zinc/72/59/54/571725954.db2.gz UFPIBOYJLVSUFT-LURJTMIESA-N 0 0 191.300 0.139 10 0 ACAERN CCC1(CC)C(=O)N[C@@H](C)C1=O 116750829 571725986 /nfs/dbraw/zinc/72/59/86/571725986.db2.gz OMHYYSAOWUHVCN-LURJTMIESA-N 0 0 169.224 0.880 10 0 ACAERN COC[C@H](C)C(=O)c1ncccn1 69904360 571726155 /nfs/dbraw/zinc/72/61/55/571726155.db2.gz MJARJNHVUZSGAU-ZETCQYMHSA-N 0 0 180.207 0.942 10 0 ACAERN CCOC(=O)[C@@](CC)(COC)NC 70657024 571726026 /nfs/dbraw/zinc/72/60/26/571726026.db2.gz WSACLCZVDZEUQW-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN CCC[C@H](COC)[NH2+]CC(=O)[O-] 70658550 571726044 /nfs/dbraw/zinc/72/60/44/571726044.db2.gz ZJXXWSPQGUGGLJ-SSDOTTSWSA-N 0 0 175.228 0.476 10 0 ACAERN CC[C@@H](COC)N1C[C@@H](O)CC1=O 70659287 571726064 /nfs/dbraw/zinc/72/60/64/571726064.db2.gz BGYDIFKYTPYTAY-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CC[C@]1(COC)C[NH2+]C[C@H]1C(=O)[O-] 70657544 571726101 /nfs/dbraw/zinc/72/61/01/571726101.db2.gz PMWLURVCIMKSJX-IONNQARKSA-N 0 0 187.239 0.333 10 0 ACAERN CCNC(=O)N[C@@H](C)C(OC)OC 70653455 571726105 /nfs/dbraw/zinc/72/61/05/571726105.db2.gz PSQCNQXFRAAKBX-LURJTMIESA-N 0 0 190.243 0.313 10 0 ACAERN CC[C@](O)(COC)[C@@H]1CCOC1 70657255 571726113 /nfs/dbraw/zinc/72/61/13/571726113.db2.gz LDEIJRADEXQVLC-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN Cc1cc(OC(C)C)nc(ON)n1 725411854 571726194 /nfs/dbraw/zinc/72/61/94/571726194.db2.gz GGWBHIPHMWVCFQ-UHFFFAOYSA-N 0 0 183.211 0.825 10 0 ACAERN CC[C@](O)(COC)c1cnccn1 70657329 571726169 /nfs/dbraw/zinc/72/61/69/571726169.db2.gz YHMSSVLCNLMMJR-VIFPVBQESA-N 0 0 182.223 0.721 10 0 ACAERN CC[C@](O)(COC)c1cncnc1 70657279 571726173 /nfs/dbraw/zinc/72/61/73/571726173.db2.gz XIRIMWXXQZVXCT-VIFPVBQESA-N 0 0 182.223 0.721 10 0 ACAERN CCOC(=O)[C@](N)(CC)COC 70657037 571726209 /nfs/dbraw/zinc/72/62/09/571726209.db2.gz YGFDUBVWTUOGLK-QMMMGPOBSA-N 0 0 175.228 0.303 10 0 ACAERN CC[C@@H](COC)N1C(=O)C=CC1=O 70658813 571726212 /nfs/dbraw/zinc/72/62/12/571726212.db2.gz MSYPYBZLYWVZCN-ZETCQYMHSA-N 0 0 183.207 0.336 10 0 ACAERN CCC[C@H](COC)NC(N)=O 70658802 571726243 /nfs/dbraw/zinc/72/62/43/571726243.db2.gz CFQPFANSQWVHSY-ZCFIWIBFSA-N 0 0 160.217 0.470 10 0 ACAERN CC[C@H](COC)N1C(=O)C=C(C)C1=O 70658812 571726256 /nfs/dbraw/zinc/72/62/56/571726256.db2.gz FKVFRVXYAOCXQT-MRVPVSSYSA-N 0 0 197.234 0.727 10 0 ACAERN CC[C@@](O)(COC)c1ccnn1C 70657398 571726306 /nfs/dbraw/zinc/72/63/06/571726306.db2.gz UTCZZKHFJXJPJH-SECBINFHSA-N 0 0 184.239 0.664 10 0 ACAERN CC[C@H](COC)N1C[C@H](O)CC1=O 70659286 571726308 /nfs/dbraw/zinc/72/63/08/571726308.db2.gz BGYDIFKYTPYTAY-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CCOC(=O)[C@](CC)(COC)NC 70657025 571726391 /nfs/dbraw/zinc/72/63/91/571726391.db2.gz WSACLCZVDZEUQW-VIFPVBQESA-N 0 0 189.255 0.564 10 0 ACAERN COCC[C@H](O)[C@@H](C)COC 69904604 571726426 /nfs/dbraw/zinc/72/64/26/571726426.db2.gz HIPIBVAOQFBVPG-YUMQZZPRSA-N 0 0 162.229 0.666 10 0 ACAERN CCC[C@@H](COC)[NH2+]CC(=O)[O-] 70658549 571726456 /nfs/dbraw/zinc/72/64/56/571726456.db2.gz ZJXXWSPQGUGGLJ-ZETCQYMHSA-N 0 0 175.228 0.476 10 0 ACAERN COC(=O)/C=C\[C@@H](C)O 214160116 571726486 /nfs/dbraw/zinc/72/64/86/571726486.db2.gz SUMCTISXZSKAKN-CLBPYYFESA-N 0 0 130.143 0.096 10 0 ACAERN COC[C@H](O)CNc1ccccc1N 70652294 571726507 /nfs/dbraw/zinc/72/65/07/571726507.db2.gz TTZBMBBKMBZXOL-MRVPVSSYSA-N 0 0 196.250 0.688 10 0 ACAERN CCOC(=O)[C@@](N)(CC)COC 70657036 571726520 /nfs/dbraw/zinc/72/65/20/571726520.db2.gz YGFDUBVWTUOGLK-MRVPVSSYSA-N 0 0 175.228 0.303 10 0 ACAERN CC[C@@H](OC(=O)C(F)F)C(=O)OC 388672651 571726529 /nfs/dbraw/zinc/72/65/29/571726529.db2.gz YJBSFQMRXOWILO-SCSAIBSYSA-N 0 0 196.149 0.746 10 0 ACAERN CC[C@@H]1NC(=O)C(C)(C)C1=O 116749167 571726588 /nfs/dbraw/zinc/72/65/88/571726588.db2.gz MIBYYKJDTCCMFF-YFKPBYRVSA-N 0 0 155.197 0.490 10 0 ACAERN C[NH+]1CCC(CS(=O)(=O)[O-])CC1 140213594 571726595 /nfs/dbraw/zinc/72/65/95/571726595.db2.gz QXCIXGFRQVOMIP-UHFFFAOYSA-N 0 0 193.268 0.216 10 0 ACAERN COCCC(=O)[C@H](C)COC 69904384 571726606 /nfs/dbraw/zinc/72/66/06/571726606.db2.gz UJVKJIAXGIKGQL-SSDOTTSWSA-N 0 0 160.213 0.875 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1ncccn1 69904569 571726619 /nfs/dbraw/zinc/72/66/19/571726619.db2.gz DWAXZUHVGCVCBH-HTQZYQBOSA-N 0 0 182.223 0.793 10 0 ACAERN C=Cc1ccc2c(=O)[nH]c(=O)[nH]c2c1 138791689 571726633 /nfs/dbraw/zinc/72/66/33/571726633.db2.gz NWFVGFVVYCNLAD-UHFFFAOYSA-N 0 0 188.186 0.859 10 0 ACAERN c1cnc2cnnnc2c1 24190951 571726635 /nfs/dbraw/zinc/72/66/35/571726635.db2.gz HHQDNOXLJMIISM-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN COC[C@H](C)[C@@H](O)CSC 69904731 571726675 /nfs/dbraw/zinc/72/66/75/571726675.db2.gz OFKWKTPHILYCSK-BQBZGAKWSA-N 0 0 164.270 0.993 10 0 ACAERN COC(=O)CCCCCC(N)=O 168615073 571726680 /nfs/dbraw/zinc/72/66/80/571726680.db2.gz ZTTXTNUSWUGSMZ-UHFFFAOYSA-N 0 0 173.212 0.595 10 0 ACAERN c1nncc2c1CCCN2 24190178 571726684 /nfs/dbraw/zinc/72/66/84/571726684.db2.gz NRHFAHDVQXLZPG-UHFFFAOYSA-N 0 0 135.170 0.835 10 0 ACAERN C[C@@H]([NH3+])C(=O)NCCCOC(F)F 398139326 571726701 /nfs/dbraw/zinc/72/67/01/571726701.db2.gz PKXRDRKJXNQZAM-RXMQYKEDSA-N 0 0 196.197 0.079 10 0 ACAERN C[N@@H+]1CCC[C@@](OC2CC2)(C(=O)[O-])C1 214175192 571726765 /nfs/dbraw/zinc/72/67/65/571726765.db2.gz WEZDXTJHJAOCSX-JTQLQIEISA-N 0 0 199.250 0.714 10 0 ACAERN COC(=O)[C@@]1(N)C[C@]12CCCOCC2 214175734 571726829 /nfs/dbraw/zinc/72/68/29/571726829.db2.gz VMXXLSMSUQQZEL-ZJUUUORDSA-N 0 0 199.250 0.448 10 0 ACAERN C[C@H](N)C(=O)c1ccnc(C=O)c1 214178486 571727114 /nfs/dbraw/zinc/72/71/14/571727114.db2.gz MIQZFIFUSYPCGI-LURJTMIESA-N 0 0 178.191 0.424 10 0 ACAERN c1ncc2c(n1)CCCN2 24190188 571726887 /nfs/dbraw/zinc/72/68/87/571726887.db2.gz VRUDHVVJIWFTGM-UHFFFAOYSA-N 0 0 135.170 0.835 10 0 ACAERN O=C([O-])[C@@]1(OC2CCCC2)CC[NH2+]C1 214175275 571726959 /nfs/dbraw/zinc/72/69/59/571726959.db2.gz FBEOQTDHZDCBMO-SNVBAGLBSA-N 0 0 199.250 0.762 10 0 ACAERN C[C@@H](N)C(=O)c1ccnc(C=O)c1 214178540 571727122 /nfs/dbraw/zinc/72/71/22/571727122.db2.gz MIQZFIFUSYPCGI-ZCFIWIBFSA-N 0 0 178.191 0.424 10 0 ACAERN c1ncc2c(n1)OCCN2 24190280 571727033 /nfs/dbraw/zinc/72/70/33/571727033.db2.gz BBIXEFQXHLVIPU-UHFFFAOYSA-N 0 0 137.142 0.281 10 0 ACAERN CC(=O)c1ccc(S(C)(=O)=O)cn1 214167890 571727035 /nfs/dbraw/zinc/72/70/35/571727035.db2.gz QILWXRJEQNHGND-UHFFFAOYSA-N 0 0 199.231 0.688 10 0 ACAERN CC[C@@H](CO)[N@H+](C)C/C=C\C(=O)[O-] 393403955 571727060 /nfs/dbraw/zinc/72/70/60/571727060.db2.gz GSGVSUMLJLAMHA-LGYSABEFSA-N 0 0 187.239 0.330 10 0 ACAERN [NH3+]C[C@@]1(C(=O)[O-])C[C@]12CCCOCC2 214175820 571727378 /nfs/dbraw/zinc/72/73/78/571727378.db2.gz URUORNMCJDHFBR-NXEZZACHSA-N 0 0 199.250 0.607 10 0 ACAERN COC[C@@H](C)[C@H](O)CSC 69904730 571727414 /nfs/dbraw/zinc/72/74/14/571727414.db2.gz OFKWKTPHILYCSK-RNFRBKRXSA-N 0 0 164.270 0.993 10 0 ACAERN c1nnc2c(n1)CCCN2 24190196 571727458 /nfs/dbraw/zinc/72/74/58/571727458.db2.gz HRGJUVBIKDDHAQ-UHFFFAOYSA-N 0 0 136.158 0.230 10 0 ACAERN C[N@@H+]1CCC[C@](OC2CC2)(C(=O)[O-])C1 214175130 571727617 /nfs/dbraw/zinc/72/76/17/571727617.db2.gz WEZDXTJHJAOCSX-SNVBAGLBSA-N 0 0 199.250 0.714 10 0 ACAERN COC[C@H](C)[C@H](O)CSC 69904729 571727662 /nfs/dbraw/zinc/72/76/62/571727662.db2.gz OFKWKTPHILYCSK-NKWVEPMBSA-N 0 0 164.270 0.993 10 0 ACAERN O=C([O-])[C@]1(OC2CCCC2)CC[NH2+]C1 214175326 571727625 /nfs/dbraw/zinc/72/76/25/571727625.db2.gz FBEOQTDHZDCBMO-JTQLQIEISA-N 0 0 199.250 0.762 10 0 ACAERN CC[C@]1(C(=O)OC)CCN(C)CC1=O 214177837 571727760 /nfs/dbraw/zinc/72/77/60/571727760.db2.gz XHLKHRGAXOZUIW-JTQLQIEISA-N 0 0 199.250 0.460 10 0 ACAERN COCC[C@@H](O)[C@@H](C)COC 69904601 571727767 /nfs/dbraw/zinc/72/77/67/571727767.db2.gz HIPIBVAOQFBVPG-JGVFFNPUSA-N 0 0 162.229 0.666 10 0 ACAERN COC(=O)C=CNCc1cnns1 400327436 571727795 /nfs/dbraw/zinc/72/77/95/571727795.db2.gz ZJOPSJJXRXGGFF-NSCUHMNNSA-N 0 0 199.235 0.314 10 0 ACAERN COC(=O)[C@@]1(N)C[C@@]12CCCOCC2 214175618 571727797 /nfs/dbraw/zinc/72/77/97/571727797.db2.gz VMXXLSMSUQQZEL-UWVGGRQHSA-N 0 0 199.250 0.448 10 0 ACAERN O=C([O-])[C@]1(OC2CCC2)CCC[NH2+]C1 214175053 571727826 /nfs/dbraw/zinc/72/78/26/571727826.db2.gz HYGZJNWILNAOGV-JTQLQIEISA-N 0 0 199.250 0.762 10 0 ACAERN CC[C@@H](CO)[N@H+](C)C/C=C/C(=O)[O-] 393403959 571727904 /nfs/dbraw/zinc/72/79/04/571727904.db2.gz GSGVSUMLJLAMHA-ZJELKQJVSA-N 0 0 187.239 0.330 10 0 ACAERN COC[C@H](C)[C@@H](O)c1ncccn1 69904567 571727911 /nfs/dbraw/zinc/72/79/11/571727911.db2.gz DWAXZUHVGCVCBH-JGVFFNPUSA-N 0 0 182.223 0.793 10 0 ACAERN CC[C@H](CO)[N@H+](C)C/C=C/C(=O)[O-] 393403958 571727966 /nfs/dbraw/zinc/72/79/66/571727966.db2.gz GSGVSUMLJLAMHA-WTSVBCDHSA-N 0 0 187.239 0.330 10 0 ACAERN COCC(=O)[C@@H](C)COC 69904391 571727984 /nfs/dbraw/zinc/72/79/84/571727984.db2.gz XYLPSZOHPWQSCM-LURJTMIESA-N 0 0 146.186 0.484 10 0 ACAERN c1cc2nnncc2cn1 24190921 571728012 /nfs/dbraw/zinc/72/80/12/571728012.db2.gz HAPXOSBQZDFMQD-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN O=C([O-])[C@]1(OC2CC2)CCC[NH2+]CC1 214174750 571728036 /nfs/dbraw/zinc/72/80/36/571728036.db2.gz MAWSMBMAIAWUKL-JTQLQIEISA-N 0 0 199.250 0.762 10 0 ACAERN CN(O)Cc1cnc2ccnn2c1 214179004 571728046 /nfs/dbraw/zinc/72/80/46/571728046.db2.gz PHOFOHMJDFVQBW-UHFFFAOYSA-N 0 0 178.195 0.550 10 0 ACAERN COCC[C@@H](O)[C@H](C)COC 69904602 571728053 /nfs/dbraw/zinc/72/80/53/571728053.db2.gz HIPIBVAOQFBVPG-HTQZYQBOSA-N 0 0 162.229 0.666 10 0 ACAERN C[N@@H+]1CC[C@](OC2CCC2)(C(=O)[O-])C1 214175409 571728068 /nfs/dbraw/zinc/72/80/68/571728068.db2.gz ROXXBRQTWPEFTL-SNVBAGLBSA-N 0 0 199.250 0.714 10 0 ACAERN COC[C@H](C)C(=O)c1ccncn1 69904516 571728113 /nfs/dbraw/zinc/72/81/13/571728113.db2.gz LZYTXIZSEPGZPM-ZETCQYMHSA-N 0 0 180.207 0.942 10 0 ACAERN COC[C@@H](C)C(=O)c1ccncn1 69904517 571728140 /nfs/dbraw/zinc/72/81/40/571728140.db2.gz LZYTXIZSEPGZPM-SSDOTTSWSA-N 0 0 180.207 0.942 10 0 ACAERN Cc1ccnn1CCOCCO 70685950 571730484 /nfs/dbraw/zinc/73/04/84/571730484.db2.gz POVWUSIYIJGGSO-UHFFFAOYSA-N 0 0 170.212 0.200 10 0 ACAERN C[N@@H+]1CCC[C@@]2(C1)C[C@@]2(CO)C(=O)[O-] 214176062 571728190 /nfs/dbraw/zinc/72/81/90/571728190.db2.gz KHIQMRNKIWJZOV-VHSXEESVSA-N 0 0 199.250 0.165 10 0 ACAERN CCOC(=O)N[C@@H](C(N)=O)C(C)C 168595060 571728400 /nfs/dbraw/zinc/72/84/00/571728400.db2.gz BYSNEVGVAUHXJV-ZCFIWIBFSA-N 0 0 188.227 0.242 10 0 ACAERN CCO[C@H](C)c1noc(CO)n1 70833615 571731298 /nfs/dbraw/zinc/73/12/98/571731298.db2.gz VAUHAAZPGICWLH-RXMQYKEDSA-N 0 0 172.184 0.659 10 0 ACAERN COC(=O)[C@]1(N)C[C@]12CCCOCC2 214175675 571728434 /nfs/dbraw/zinc/72/84/34/571728434.db2.gz VMXXLSMSUQQZEL-NXEZZACHSA-N 0 0 199.250 0.448 10 0 ACAERN O=C([O-])[C@@]1(OC2CC2)CCC[NH2+]CC1 214174689 571728447 /nfs/dbraw/zinc/72/84/47/571728447.db2.gz MAWSMBMAIAWUKL-SNVBAGLBSA-N 0 0 199.250 0.762 10 0 ACAERN c1cnc2c(n1)NCCO2 24190289 571728458 /nfs/dbraw/zinc/72/84/58/571728458.db2.gz NDTSIDOTKVWMRI-UHFFFAOYSA-N 0 0 137.142 0.281 10 0 ACAERN C[C@H](Sc1ccc(N)cn1)C(N)=O 37191721 571731321 /nfs/dbraw/zinc/73/13/21/571731321.db2.gz UZTRRNGRKZUVRS-YFKPBYRVSA-N 0 0 197.263 0.630 10 0 ACAERN O=C([O-])C1(OC2CCC2)CC[NH2+]CC1 214174825 571728424 /nfs/dbraw/zinc/72/84/24/571728424.db2.gz DBCCJFQTFHNOQX-UHFFFAOYSA-N 0 0 199.250 0.762 10 0 ACAERN C[N@@H+]1CCC[C@]2(C1)C[C@@]2(CO)C(=O)[O-] 214176119 571728493 /nfs/dbraw/zinc/72/84/93/571728493.db2.gz KHIQMRNKIWJZOV-NXEZZACHSA-N 0 0 199.250 0.165 10 0 ACAERN COC[C@H](C)[C@H](O)c1ncccn1 69904563 571728554 /nfs/dbraw/zinc/72/85/54/571728554.db2.gz DWAXZUHVGCVCBH-YUMQZZPRSA-N 0 0 182.223 0.793 10 0 ACAERN NC(=O)NCCCOC(F)(F)F 398137966 571728607 /nfs/dbraw/zinc/72/86/07/571728607.db2.gz ONGBCRSVBBXVNC-UHFFFAOYSA-N 0 0 186.133 0.581 10 0 ACAERN c1ncc2c(n1)NOCC2 24191144 571728620 /nfs/dbraw/zinc/72/86/20/571728620.db2.gz OATGMUUQJINGAP-UHFFFAOYSA-N 0 0 137.142 0.376 10 0 ACAERN C[C@H](N)C(=O)c1cc(C=O)ccn1 214178356 571728623 /nfs/dbraw/zinc/72/86/23/571728623.db2.gz UKVCFVRFMKVQSW-LURJTMIESA-N 0 0 178.191 0.424 10 0 ACAERN CCc1nc2ncc(CO)cn2n1 214178782 571728627 /nfs/dbraw/zinc/72/86/27/571728627.db2.gz SDWCELOHMLHJFK-UHFFFAOYSA-N 0 0 178.195 0.179 10 0 ACAERN [NH3+]C[C@]1(C(=O)[O-])C[C@]12CCCOCC2 214175932 571728632 /nfs/dbraw/zinc/72/86/32/571728632.db2.gz URUORNMCJDHFBR-ZJUUUORDSA-N 0 0 199.250 0.607 10 0 ACAERN CC(=O)c1ccncc1S(C)(=O)=O 214167810 571728653 /nfs/dbraw/zinc/72/86/53/571728653.db2.gz GXMQQFIPEFBYBO-UHFFFAOYSA-N 0 0 199.231 0.688 10 0 ACAERN COC[C@H](C)[C@H](O)[C@@H]1CCOC1 69903815 571728678 /nfs/dbraw/zinc/72/86/78/571728678.db2.gz LJYMKIJJLIRRQL-YIZRAAEISA-N 0 0 174.240 0.666 10 0 ACAERN [NH3+]C[C@@]1(C(=O)[O-])C[C@@]12CCCOCC2 214175882 571728681 /nfs/dbraw/zinc/72/86/81/571728681.db2.gz URUORNMCJDHFBR-VHSXEESVSA-N 0 0 199.250 0.607 10 0 ACAERN C[C@@H](N)C(=O)c1cc(C=O)ccn1 214178407 571728697 /nfs/dbraw/zinc/72/86/97/571728697.db2.gz UKVCFVRFMKVQSW-ZCFIWIBFSA-N 0 0 178.191 0.424 10 0 ACAERN COCC[C@H](O)[C@H](C)COC 69904606 571728705 /nfs/dbraw/zinc/72/87/05/571728705.db2.gz HIPIBVAOQFBVPG-SFYZADRCSA-N 0 0 162.229 0.666 10 0 ACAERN COC[C@@H](C)C(=O)c1cnccn1 69904359 571728720 /nfs/dbraw/zinc/72/87/20/571728720.db2.gz WJXPJKUVSWLWMR-SSDOTTSWSA-N 0 0 180.207 0.942 10 0 ACAERN COC(=O)C=CNCc1cnns1 400327435 571728727 /nfs/dbraw/zinc/72/87/27/571728727.db2.gz ZJOPSJJXRXGGFF-IHWYPQMZSA-N 0 0 199.235 0.314 10 0 ACAERN COC(=O)[C@]1(N)C[C@@]12CCCOCC2 214175556 571728791 /nfs/dbraw/zinc/72/87/91/571728791.db2.gz VMXXLSMSUQQZEL-VHSXEESVSA-N 0 0 199.250 0.448 10 0 ACAERN C[C@H]1C[C@H]([C@@H]2CC(=O)NC2=O)CCO1 70676151 571728802 /nfs/dbraw/zinc/72/88/02/571728802.db2.gz OOTFYSFYRXVRDS-RNJXMRFFSA-N 0 0 197.234 0.464 10 0 ACAERN [NH3+]CCC[S@](=O)c1ccccc1[O-] 214181125 571728811 /nfs/dbraw/zinc/72/88/11/571728811.db2.gz VJMVXFDLNXYIJD-ZDUSSCGKSA-N 0 0 199.275 0.849 10 0 ACAERN O=C(c1cnsn1)[C@@H]1CCOC1 687798695 571728815 /nfs/dbraw/zinc/72/88/15/571728815.db2.gz UXDDUNRIVGCNFD-RXMQYKEDSA-N 0 0 184.220 0.757 10 0 ACAERN CCOC[C@H](O)Cn1ccc(C)n1 70685860 571728821 /nfs/dbraw/zinc/72/88/21/571728821.db2.gz CWMKVNVYRAGTGB-SECBINFHSA-N 0 0 184.239 0.589 10 0 ACAERN COC(=O)c1cncc2c1CCN2 214173378 571728856 /nfs/dbraw/zinc/72/88/56/571728856.db2.gz VGIHWMKYASZTQE-UHFFFAOYSA-N 0 0 178.191 0.836 10 0 ACAERN C[C@H]1CC(C)(C)N(CCO)C1=O 687798689 571728874 /nfs/dbraw/zinc/72/88/74/571728874.db2.gz JYILFOIPLZGGPF-ZETCQYMHSA-N 0 0 171.240 0.626 10 0 ACAERN COCCC(=O)[C@@H](C)COC 69904383 571728876 /nfs/dbraw/zinc/72/88/76/571728876.db2.gz UJVKJIAXGIKGQL-ZETCQYMHSA-N 0 0 160.213 0.875 10 0 ACAERN CC[C@H](CO)[N@H+](C)C/C=C\C(=O)[O-] 393403957 571728888 /nfs/dbraw/zinc/72/88/88/571728888.db2.gz GSGVSUMLJLAMHA-PULIVWKDSA-N 0 0 187.239 0.330 10 0 ACAERN COCC[C@H](C)[C@@H]1CC(=O)NC1=O 70676064 571728970 /nfs/dbraw/zinc/72/89/70/571728970.db2.gz AVFGKIVXVCWYTF-BQBZGAKWSA-N 0 0 185.223 0.322 10 0 ACAERN [NH3+]CCC[S@@](=O)c1ccccc1[O-] 214181180 571728999 /nfs/dbraw/zinc/72/89/99/571728999.db2.gz VJMVXFDLNXYIJD-CYBMUJFWSA-N 0 0 199.275 0.849 10 0 ACAERN O=Cc1cnc2cn[nH]cc1-2 24429326 571731413 /nfs/dbraw/zinc/73/14/13/571731413.db2.gz HAOLJOBEFJHBCO-UHFFFAOYSA-N 0 0 147.137 0.770 10 0 ACAERN COC[C@@H](C)[C@H](O)c1ncccn1 69904565 571729052 /nfs/dbraw/zinc/72/90/52/571729052.db2.gz DWAXZUHVGCVCBH-SFYZADRCSA-N 0 0 182.223 0.793 10 0 ACAERN c1cc2cnnnc2cn1 24190917 571729093 /nfs/dbraw/zinc/72/90/93/571729093.db2.gz SKRYBZHIKGMUNI-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN COC[C@H](C)C(=O)c1cnccn1 69904358 571729099 /nfs/dbraw/zinc/72/90/99/571729099.db2.gz WJXPJKUVSWLWMR-ZETCQYMHSA-N 0 0 180.207 0.942 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@@H]1CCOC1 69903818 571729108 /nfs/dbraw/zinc/72/91/08/571729108.db2.gz LJYMKIJJLIRRQL-DJLDLDEBSA-N 0 0 174.240 0.666 10 0 ACAERN CC(=O)N1CC([C@@H](CCO)C2CC2)C1 214193295 571731428 /nfs/dbraw/zinc/73/14/28/571731428.db2.gz RJCWAKHKDIGIAT-NSHDSACASA-N 0 0 197.278 0.873 10 0 ACAERN CO[C@H](C)C[C@@H](O)Cc1cnn(C)n1 388672921 571729190 /nfs/dbraw/zinc/72/91/90/571729190.db2.gz DTPJRLXNQQAHBP-VXNVDRBHSA-N 0 0 199.254 0.144 10 0 ACAERN CC[C@@]1(C(=O)OC)CCN(C)CC1=O 214177896 571729208 /nfs/dbraw/zinc/72/92/08/571729208.db2.gz XHLKHRGAXOZUIW-SNVBAGLBSA-N 0 0 199.250 0.460 10 0 ACAERN C[N@@H+]1CC[C@@](OC2CCC2)(C(=O)[O-])C1 214175467 571729247 /nfs/dbraw/zinc/72/92/47/571729247.db2.gz ROXXBRQTWPEFTL-JTQLQIEISA-N 0 0 199.250 0.714 10 0 ACAERN C[C@@H](Sc1ccncc1N)C(N)=O 37190108 571729256 /nfs/dbraw/zinc/72/92/56/571729256.db2.gz GQBRAUPDQAKQFN-RXMQYKEDSA-N 0 0 197.263 0.630 10 0 ACAERN [NH3+]C[C@]1(C(=O)[O-])C[C@@]12CCCOCC2 214175988 571729283 /nfs/dbraw/zinc/72/92/83/571729283.db2.gz URUORNMCJDHFBR-UWVGGRQHSA-N 0 0 199.250 0.607 10 0 ACAERN C[C@H](Sc1ncccc1N)C(N)=O 37190930 571729321 /nfs/dbraw/zinc/72/93/21/571729321.db2.gz MYHJLNAFMGKRMV-YFKPBYRVSA-N 0 0 197.263 0.630 10 0 ACAERN COCCOCCn1ccc(C)n1 70688129 571729329 /nfs/dbraw/zinc/72/93/29/571729329.db2.gz GMCOJZLZNLOAGA-UHFFFAOYSA-N 0 0 184.239 0.855 10 0 ACAERN CNC(=O)CCCn1ccc(C)n1 70687846 571729367 /nfs/dbraw/zinc/72/93/67/571729367.db2.gz AGVFEJQNDVJZAX-UHFFFAOYSA-N 0 0 181.239 0.718 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1CCC[C@H]1C 70836016 571729405 /nfs/dbraw/zinc/72/94/05/571729405.db2.gz VJMJQFSXHBTRBV-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN Cc1ccnn1CCC(=O)NC1CC1 70688438 571729469 /nfs/dbraw/zinc/72/94/69/571729469.db2.gz LXJGWBFYDDSCOA-UHFFFAOYSA-N 0 0 193.250 0.860 10 0 ACAERN CC[C@H](O)[C@H](C)O[C@H]1CCOC1 687798846 571729473 /nfs/dbraw/zinc/72/94/73/571729473.db2.gz AEGJZPKEIPBFKE-CIUDSAMLSA-N 0 0 174.240 0.951 10 0 ACAERN O=C([O-])[C@@]1(OC2CCC2)CCC[NH2+]C1 214174993 571729226 /nfs/dbraw/zinc/72/92/26/571729226.db2.gz HYGZJNWILNAOGV-SNVBAGLBSA-N 0 0 199.250 0.762 10 0 ACAERN CC(=O)N1CC([C@@H](CO)C2CCC2)C1 214193161 571729521 /nfs/dbraw/zinc/72/95/21/571729521.db2.gz KUECXMXFTQCBIM-NSHDSACASA-N 0 0 197.278 0.873 10 0 ACAERN COC[C@@H](O)Cn1ccc(C)n1 70685914 571729527 /nfs/dbraw/zinc/72/95/27/571729527.db2.gz OUGDNKWQOWBHPJ-QMMMGPOBSA-N 0 0 170.212 0.199 10 0 ACAERN CC[C@](C)(O)[C@@H](O)C1=CCCO1 234132956 571729551 /nfs/dbraw/zinc/72/95/51/571729551.db2.gz FTEYKDHRUQKECB-IUCAKERBSA-N 0 0 172.224 0.813 10 0 ACAERN C[C@@H]1CC(C)(C)N(CCO)C1=O 687798688 571729600 /nfs/dbraw/zinc/72/96/00/571729600.db2.gz JYILFOIPLZGGPF-SSDOTTSWSA-N 0 0 171.240 0.626 10 0 ACAERN O=C1CC2(CCC2)N1CCCO 687798669 571729627 /nfs/dbraw/zinc/72/96/27/571729627.db2.gz IUOSVCYXIBPDBR-UHFFFAOYSA-N 0 0 169.224 0.524 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1CCC[C@@H]1C 70836011 571729631 /nfs/dbraw/zinc/72/96/31/571729631.db2.gz VJMJQFSXHBTRBV-JGVFFNPUSA-N 0 0 199.250 0.854 10 0 ACAERN CCO[C@H](C)c1nc(CO)c[nH]1 70833334 571729665 /nfs/dbraw/zinc/72/96/65/571729665.db2.gz ODCJAOOVDIEANF-ZCFIWIBFSA-N 0 0 170.212 1.000 10 0 ACAERN C[C@H](Sc1ccncc1N)C(N)=O 37190107 571729671 /nfs/dbraw/zinc/72/96/71/571729671.db2.gz GQBRAUPDQAKQFN-YFKPBYRVSA-N 0 0 197.263 0.630 10 0 ACAERN OCc1ncn2ccoc12 24406383 571729704 /nfs/dbraw/zinc/72/97/04/571729704.db2.gz YTPPDRXFSGJKOW-UHFFFAOYSA-N 0 0 138.126 0.420 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/nfs/dbraw/zinc/73/37/32/571733732.db2.gz CZOGJRZETBFPSR-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN C/C=C/C(=O)N1CC(CCO)C1 388508580 571733753 /nfs/dbraw/zinc/73/37/53/571733753.db2.gz PWYHIMPVEWFFJO-NSCUHMNNSA-N 0 0 169.224 0.403 10 0 ACAERN O=Cc1ncc2cnccn12 24551410 571733796 /nfs/dbraw/zinc/73/37/96/571733796.db2.gz LCZCJKIOVAEPAD-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN CC(=O)N1CC(Oc2ccccn2)C1 140555632 571733830 /nfs/dbraw/zinc/73/38/30/571733830.db2.gz UFCKKHXNHFNHJT-UHFFFAOYSA-N 0 0 192.218 0.691 10 0 ACAERN CC(=O)CC(=O)NCc1nccn1C 70855021 571733937 /nfs/dbraw/zinc/73/39/37/571733937.db2.gz HKJLXEPBNQFJOC-UHFFFAOYSA-N 0 0 195.222 0.015 10 0 ACAERN CCC1(CC)OC[C@@H]([C@H](O)CO)O1 140506846 571734049 /nfs/dbraw/zinc/73/40/49/571734049.db2.gz UQPOGEGLLUCIKF-SFYZADRCSA-N 0 0 190.239 0.271 10 0 ACAERN OCC1=NO[C@H]2OCCC[C@@H]12 24412110 571734074 /nfs/dbraw/zinc/73/40/74/571734074.db2.gz PCJIDEZYYZKOFT-CAHLUQPWSA-N 0 0 157.169 0.118 10 0 ACAERN CCOC(=O)C[C@H](C)N1CC(O)C1 70840805 571734124 /nfs/dbraw/zinc/73/41/24/571734124.db2.gz FFUOACTXLKHPDX-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN CC[C@H](CO)[N@H+](C)[C@@H](C)CC(=O)[O-] 393408570 571734270 /nfs/dbraw/zinc/73/42/70/571734270.db2.gz IHXNXHALVZDCIU-JGVFFNPUSA-N 0 0 189.255 0.552 10 0 ACAERN Nc1nncc2nccnc12 24601197 571734299 /nfs/dbraw/zinc/73/42/99/571734299.db2.gz BGUIRHDPACMQLK-UHFFFAOYSA-N 0 0 147.141 0.002 10 0 ACAERN O=Cc1ccc2n1CCOC2 24540706 571734349 /nfs/dbraw/zinc/73/43/49/571734349.db2.gz XSUWHYKBEADHKQ-UHFFFAOYSA-N 0 0 151.165 0.831 10 0 ACAERN COc1n[nH]c2c1NCCC2 24538693 571734435 /nfs/dbraw/zinc/73/44/35/571734435.db2.gz BQRVEHQJGBMMBF-UHFFFAOYSA-N 0 0 153.185 0.776 10 0 ACAERN O=c1[nH]ccc2c1COC=C2 24628370 571734456 /nfs/dbraw/zinc/73/44/56/571734456.db2.gz XQZQYRGIKNUFGP-UHFFFAOYSA-N 0 0 149.149 0.876 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1C1CC[NH2+]CC1 140367346 571734517 /nfs/dbraw/zinc/73/45/17/571734517.db2.gz VEHXPEXOZWLWCB-YUMQZZPRSA-N 0 0 169.224 0.707 10 0 ACAERN NCC(=O)c1ccnn1CC1CC1 214213353 571734587 /nfs/dbraw/zinc/73/45/87/571734587.db2.gz QYNDADQXQLPGQQ-UHFFFAOYSA-N 0 0 179.223 0.435 10 0 ACAERN O=Cc1cnn2ccoc12 24406739 571734785 /nfs/dbraw/zinc/73/47/85/571734785.db2.gz KRBPTUOEFJXHLQ-UHFFFAOYSA-N 0 0 136.110 0.740 10 0 ACAERN CCCC[C@H](C(N)=O)S(C)(=O)=O 140496761 571734888 /nfs/dbraw/zinc/73/48/88/571734888.db2.gz RBIUQUPKZXQHRQ-ZCFIWIBFSA-N 0 0 193.268 0.075 10 0 ACAERN O[C@@H](CNCC(F)(F)F)C1CC1 70885088 571734892 /nfs/dbraw/zinc/73/48/92/571734892.db2.gz XKTBMADUDVOOEG-LURJTMIESA-N 0 0 183.173 0.909 10 0 ACAERN O[C@@H](CNCc1ncccn1)C1CC1 70884705 571734906 /nfs/dbraw/zinc/73/49/06/571734906.db2.gz DFSJDZMKZJNYPL-VIFPVBQESA-N 0 0 193.250 0.337 10 0 ACAERN CC(C)OC(=O)NC[C@H](O)C1CC1 70883690 571734937 /nfs/dbraw/zinc/73/49/37/571734937.db2.gz RIQAKOIZVYVVJY-QMMMGPOBSA-N 0 0 187.239 0.892 10 0 ACAERN CCNC(=O)N[C@@](C)(CC)CO 70888473 571734968 /nfs/dbraw/zinc/73/49/68/571734968.db2.gz QUDHEIOENHBFTR-QMMMGPOBSA-N 0 0 174.244 0.467 10 0 ACAERN O=c1[nH]cnc2c1NCCC2 24626057 571735058 /nfs/dbraw/zinc/73/50/58/571735058.db2.gz IIRZTWCPUWGHQV-UHFFFAOYSA-N 0 0 151.169 0.128 10 0 ACAERN O=Cc1n[nH]c2c1NCC2 24408506 571735076 /nfs/dbraw/zinc/73/50/76/571735076.db2.gz TUEVWHHXONUUSO-UHFFFAOYSA-N 0 0 137.142 0.190 10 0 ACAERN OCC1=NO[C@H]2OCCC[C@H]12 24412106 571735107 /nfs/dbraw/zinc/73/51/07/571735107.db2.gz PCJIDEZYYZKOFT-IYSWYEEDSA-N 0 0 157.169 0.118 10 0 ACAERN CCCNC(=O)N[C@](C)(CC)CO 70888489 571735202 /nfs/dbraw/zinc/73/52/02/571735202.db2.gz SKCJSRMUSRANTF-SECBINFHSA-N 0 0 188.271 0.857 10 0 ACAERN CC[C@@](C)(CO)NC(=O)[C@@H]1C[C@@H]1C 70888179 571735216 /nfs/dbraw/zinc/73/52/16/571735216.db2.gz IYBAJMSABKZKBP-XKSSXDPKSA-N 0 0 185.267 0.920 10 0 ACAERN Nc1ncnc2c1CCCO2 24625591 571735381 /nfs/dbraw/zinc/73/53/81/571735381.db2.gz DLTZWSQHZLMRSM-UHFFFAOYSA-N 0 0 151.169 0.384 10 0 ACAERN CCOC(=O)[C@@H](O)CC(=O)CC 214239372 571735425 /nfs/dbraw/zinc/73/54/25/571735425.db2.gz HCJGZFPAXISBFD-ZETCQYMHSA-N 0 0 174.196 0.280 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])O1 235297760 571735273 /nfs/dbraw/zinc/73/52/73/571735273.db2.gz IJBHSAUMWDMYFG-XGEHTFHBSA-N 0 0 199.250 0.617 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+]C[C@@H](O)C1CC1 70886004 571735454 /nfs/dbraw/zinc/73/54/54/571735454.db2.gz CCESIGGZOOZKCP-HTRCEHHLSA-N 0 0 187.239 0.210 10 0 ACAERN C[C@@H]1C[C@H]1CN(C)c1nnc(CN)o1 235296433 571735503 /nfs/dbraw/zinc/73/55/03/571735503.db2.gz GFQFJBSJEOEXTP-RQJHMYQMSA-N 0 0 196.254 0.621 10 0 ACAERN C[C@@H](C[NH2+]C[C@H](O)C1CC1)C(=O)[O-] 70886018 571735505 /nfs/dbraw/zinc/73/55/05/571735505.db2.gz CPSBHFUFLLLYMK-XPUUQOCRSA-N 0 0 187.239 0.068 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@H]1c1ccccc1 116761270 571735508 /nfs/dbraw/zinc/73/55/08/571735508.db2.gz XNACGRLKLDYUKR-IUCAKERBSA-N 0 0 197.259 0.831 10 0 ACAERN O[C@H](CNCc1ncccn1)C1CC1 70884709 571735536 /nfs/dbraw/zinc/73/55/36/571735536.db2.gz DFSJDZMKZJNYPL-SECBINFHSA-N 0 0 193.250 0.337 10 0 ACAERN CN(O)Cc1cc2c(cn1)OCC2 214235092 571735588 /nfs/dbraw/zinc/73/55/88/571735588.db2.gz BBKTVGFHAQXYHG-UHFFFAOYSA-N 0 0 180.207 0.838 10 0 ACAERN Cc1[nH]c2c(c1CC(=O)[O-])C[NH2+]C2 214234133 571735645 /nfs/dbraw/zinc/73/56/45/571735645.db2.gz LNMSKPJLQWGMKI-UHFFFAOYSA-N 0 0 180.207 0.553 10 0 ACAERN C[C@H](C[NH2+]C[C@@H](O)C1CC1)C(=O)[O-] 70886038 571735702 /nfs/dbraw/zinc/73/57/02/571735702.db2.gz CPSBHFUFLLLYMK-HTRCEHHLSA-N 0 0 187.239 0.068 10 0 ACAERN c1c[nH]c(COCc2ncc[nH]2)n1 168714904 571735675 /nfs/dbraw/zinc/73/56/75/571735675.db2.gz URNUCSTUTQIWNH-UHFFFAOYSA-N 0 0 178.195 0.850 10 0 ACAERN CCCNC(=O)N[C@@](C)(CC)CO 70888482 571735910 /nfs/dbraw/zinc/73/59/10/571735910.db2.gz SKCJSRMUSRANTF-VIFPVBQESA-N 0 0 188.271 0.857 10 0 ACAERN C[C@H](CN(C)[C@@H]1CC[NH2+]C1)C(=O)[O-] 70895228 571735989 /nfs/dbraw/zinc/73/59/89/571735989.db2.gz JVHGTFXLPCEDSP-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN C[C@@H](CC(=O)[O-])N(C)[C@@H]1CC[NH2+]C1 70895211 571736041 /nfs/dbraw/zinc/73/60/41/571736041.db2.gz YSBUAGGEBFSLJE-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN CN(C)c1nccs1 725428359 571736111 /nfs/dbraw/zinc/73/61/11/571736111.db2.gz RHJSDCLRURCFSY-UHFFFAOYSA-N 0 0 127.192 0.925 10 0 ACAERN O=Cc1cnc2ccncn12 24551591 571736135 /nfs/dbraw/zinc/73/61/35/571736135.db2.gz OKSKLVMJZZDUCN-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN CCOCCn1c(N)n[nH]c1=S 70880717 571736201 /nfs/dbraw/zinc/73/62/01/571736201.db2.gz HQBLHSQLIIKRTH-UHFFFAOYSA-N 0 0 188.256 0.559 10 0 ACAERN O[C@@H](CNCC(F)F)C1CC1 70884909 571736304 /nfs/dbraw/zinc/73/63/04/571736304.db2.gz URAAKFMSCKZUAP-LURJTMIESA-N 0 0 165.183 0.612 10 0 ACAERN CNc1noc2c1COC2 24410398 571736516 /nfs/dbraw/zinc/73/65/16/571736516.db2.gz GIOGJXONAIGZAV-UHFFFAOYSA-N 0 0 140.142 0.747 10 0 ACAERN O=C([O-])Cc1cc2c([nH]1)C[NH2+]CC2 214234364 571736688 /nfs/dbraw/zinc/73/66/88/571736688.db2.gz OPYIRMIOYHTPPG-UHFFFAOYSA-N 0 0 180.207 0.288 10 0 ACAERN COCCCn1c(N)n[nH]c1=S 70881446 571736698 /nfs/dbraw/zinc/73/66/98/571736698.db2.gz QEEYFCMJEYEUDH-UHFFFAOYSA-N 0 0 188.256 0.559 10 0 ACAERN O=CC1=NO[C@@H]2OCCC[C@@H]12 24413560 571736755 /nfs/dbraw/zinc/73/67/55/571736755.db2.gz HBESRPJSITYZCJ-FSPLSTOPSA-N 0 0 155.153 0.324 10 0 ACAERN CNc1noc2c1CNC2 24410393 571736790 /nfs/dbraw/zinc/73/67/90/571736790.db2.gz BMYCUXXUALRJCY-UHFFFAOYSA-N 0 0 139.158 0.320 10 0 ACAERN C/C=C\C(=O)N1CC(CCO)C1 388508575 571736811 /nfs/dbraw/zinc/73/68/11/571736811.db2.gz PWYHIMPVEWFFJO-IHWYPQMZSA-N 0 0 169.224 0.403 10 0 ACAERN O=Cc1n[nH]c2c1CCOC2 24533064 571736826 /nfs/dbraw/zinc/73/68/26/571736826.db2.gz VWVIEUMHABRUAU-UHFFFAOYSA-N 0 0 152.153 0.295 10 0 ACAERN C[C@H]1NCN(CCOCC2CC2)C1=O 235697234 571736849 /nfs/dbraw/zinc/73/68/49/571736849.db2.gz OZAYMEXPSOGDSC-MRVPVSSYSA-N 0 0 198.266 0.191 10 0 ACAERN O=CC1=NO[C@H]2OCCC[C@@H]12 24413562 571736942 /nfs/dbraw/zinc/73/69/42/571736942.db2.gz HBESRPJSITYZCJ-CAHLUQPWSA-N 0 0 155.153 0.324 10 0 ACAERN Nc1cncc2c1COCC2 24624455 571736983 /nfs/dbraw/zinc/73/69/83/571736983.db2.gz ZGRNJSAXBYGEET-UHFFFAOYSA-N 0 0 150.181 0.737 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1ccccc1 116761266 571736990 /nfs/dbraw/zinc/73/69/90/571736990.db2.gz XNACGRLKLDYUKR-RKDXNWHRSA-N 0 0 197.259 0.831 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@@H]1c1ccccc1 116761267 571736998 /nfs/dbraw/zinc/73/69/98/571736998.db2.gz XNACGRLKLDYUKR-BDAKNGLRSA-N 0 0 197.259 0.831 10 0 ACAERN COC[C@](C)(CO)N(C)C(=O)OC 689329958 571737026 /nfs/dbraw/zinc/73/70/26/571737026.db2.gz GTYDMHZQGAGCPY-QMMMGPOBSA-N 0 0 191.227 0.082 10 0 ACAERN CC[C@](C)(CO)NC(=O)NC(C)C 70888468 571737129 /nfs/dbraw/zinc/73/71/29/571737129.db2.gz PYWIZXIWTCAHOC-SECBINFHSA-N 0 0 188.271 0.855 10 0 ACAERN O=C([O-])[C@@H](O)C[N@@H+]1CC[C@H](C2CC2)C1 400209272 571737134 /nfs/dbraw/zinc/73/71/34/571737134.db2.gz JCDDHYYWMZFJAL-IUCAKERBSA-N 0 0 199.250 0.164 10 0 ACAERN COC(=O)[C@@H]1C=C1CCO 196071979 571742603 /nfs/dbraw/zinc/74/26/03/571742603.db2.gz UIVQWEKTSUBMBR-ZCFIWIBFSA-N 0 0 142.154 0.098 10 0 ACAERN CC[C@@](C)(CO)NC(=O)NC(C)C 70888461 571737166 /nfs/dbraw/zinc/73/71/66/571737166.db2.gz PYWIZXIWTCAHOC-VIFPVBQESA-N 0 0 188.271 0.855 10 0 ACAERN CCNC(=O)N[C@](C)(CC)CO 70888477 571737099 /nfs/dbraw/zinc/73/70/99/571737099.db2.gz QUDHEIOENHBFTR-MRVPVSSYSA-N 0 0 174.244 0.467 10 0 ACAERN C[C@@H](CN(C)[C@@H]1CC[NH2+]C1)C(=O)[O-] 70895224 571737258 /nfs/dbraw/zinc/73/72/58/571737258.db2.gz JVHGTFXLPCEDSP-JGVFFNPUSA-N 0 0 186.255 0.001 10 0 ACAERN C[C@@H](C[NH2+]C[C@@H](O)C1CC1)C(=O)[O-] 70886035 571737269 /nfs/dbraw/zinc/73/72/69/571737269.db2.gz CPSBHFUFLLLYMK-POYBYMJQSA-N 0 0 187.239 0.068 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]C[C@H](O)C1CC1 70885988 571737277 /nfs/dbraw/zinc/73/72/77/571737277.db2.gz CCESIGGZOOZKCP-XPUUQOCRSA-N 0 0 187.239 0.210 10 0 ACAERN O=C([O-])Cc1cc2c([nH]1)CC[NH2+]C2 214234442 571737282 /nfs/dbraw/zinc/73/72/82/571737282.db2.gz NRJYIWYCQFCNNC-UHFFFAOYSA-N 0 0 180.207 0.288 10 0 ACAERN COc1ccc2ncncn12 24549908 571737294 /nfs/dbraw/zinc/73/72/94/571737294.db2.gz NGDQQBCTYHIVSC-UHFFFAOYSA-N 0 0 149.153 0.738 10 0 ACAERN OCc1cnc2ccncn12 24550558 571737318 /nfs/dbraw/zinc/73/73/18/571737318.db2.gz WBQHTOMRXBTIJL-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN C[C@@H]1NCC(=O)N1CCOCC1CC1 235295995 571737322 /nfs/dbraw/zinc/73/73/22/571737322.db2.gz UZKRZCHJVGPDGE-MRVPVSSYSA-N 0 0 198.266 0.191 10 0 ACAERN CNC(=O)c1cnsc1 140373506 571737390 /nfs/dbraw/zinc/73/73/90/571737390.db2.gz HWXCYXHHAPVBDV-UHFFFAOYSA-N 0 0 142.183 0.503 10 0 ACAERN CC(C)OC(=O)NC[C@@H](O)C1CC1 70883694 571737405 /nfs/dbraw/zinc/73/74/05/571737405.db2.gz RIQAKOIZVYVVJY-MRVPVSSYSA-N 0 0 187.239 0.892 10 0 ACAERN OCC1=NO[C@@H]2OCCC[C@@H]12 24412108 571737437 /nfs/dbraw/zinc/73/74/37/571737437.db2.gz PCJIDEZYYZKOFT-FSPLSTOPSA-N 0 0 157.169 0.118 10 0 ACAERN OCC1=NO[C@@H]2OCCC[C@H]12 24412104 571737189 /nfs/dbraw/zinc/73/71/89/571737189.db2.gz PCJIDEZYYZKOFT-VDTYLAMSSA-N 0 0 157.169 0.118 10 0 ACAERN O[C@H](CNCC(F)F)C1CC1 70884906 571737190 /nfs/dbraw/zinc/73/71/90/571737190.db2.gz URAAKFMSCKZUAP-ZCFIWIBFSA-N 0 0 165.183 0.612 10 0 ACAERN O=Cc1onc2c1CCOC2 24533168 571737556 /nfs/dbraw/zinc/73/75/56/571737556.db2.gz OUTDRIVKCIAYGQ-UHFFFAOYSA-N 0 0 153.137 0.560 10 0 ACAERN OCCC[C@H]1CCO[C@H]1O 204991024 571747365 /nfs/dbraw/zinc/74/73/65/571747365.db2.gz ISNJQAIEJDIOEK-NKWVEPMBSA-N 0 0 146.186 0.114 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]C[C@@H](O)C1CC1 70886001 571737629 /nfs/dbraw/zinc/73/76/29/571737629.db2.gz CCESIGGZOOZKCP-POYBYMJQSA-N 0 0 187.239 0.210 10 0 ACAERN CCC(=O)n1ccc(=O)cc1 196062436 571737764 /nfs/dbraw/zinc/73/77/64/571737764.db2.gz LYNGMZIUBUMGNB-UHFFFAOYSA-N 0 0 151.165 0.899 10 0 ACAERN CC[C@@](C)(CO)NCc1nonc1C 70900114 571737765 /nfs/dbraw/zinc/73/77/65/571737765.db2.gz UIYDEZGNNWNXHZ-VIFPVBQESA-N 0 0 199.254 0.629 10 0 ACAERN Cc1oc2c(c1CC(=O)[O-])C[NH2+]C2 214257333 571737778 /nfs/dbraw/zinc/73/77/78/571737778.db2.gz DPSMGPLDJNBYSK-UHFFFAOYSA-N 0 0 181.191 0.818 10 0 ACAERN COCC1=NCc2nc(C)cnc2N1 196063503 571737850 /nfs/dbraw/zinc/73/78/50/571737850.db2.gz JHZFMODGGXVPFJ-UHFFFAOYSA-N 0 0 192.222 0.755 10 0 ACAERN CC[C@](C)(CO)NCc1nonc1C 70900121 571737865 /nfs/dbraw/zinc/73/78/65/571737865.db2.gz UIYDEZGNNWNXHZ-SECBINFHSA-N 0 0 199.254 0.629 10 0 ACAERN O=Cc1[nH]nc2nccnc12 24553841 571738694 /nfs/dbraw/zinc/73/86/94/571738694.db2.gz MIOPDGJYQVIFFJ-UHFFFAOYSA-N 0 0 148.125 0.165 10 0 ACAERN CCC[N@@H+]1CCN(C)C[C@H]1C(=O)[O-] 250067532 571737923 /nfs/dbraw/zinc/73/79/23/571737923.db2.gz YJVJYKVWSJOZJY-QMMMGPOBSA-N 0 0 186.255 0.097 10 0 ACAERN COCCC1=NCc2nccnc2N1 196063520 571738701 /nfs/dbraw/zinc/73/87/01/571738701.db2.gz NTJKBYOFGIOSAW-UHFFFAOYSA-N 0 0 192.222 0.837 10 0 ACAERN COC(=O)CNCc1ncccc1C 70908808 571738025 /nfs/dbraw/zinc/73/80/25/571738025.db2.gz WGFNOGYBGGPGCD-UHFFFAOYSA-N 0 0 194.234 0.653 10 0 ACAERN C=Cn1nccc1[C@H](C[NH3+])C(=O)[O-] 214260085 571738032 /nfs/dbraw/zinc/73/80/32/571738032.db2.gz LLDCCXPTIYZKRV-LURJTMIESA-N 0 0 181.195 0.111 10 0 ACAERN CO[C@@]1(C)[N-]c2nc(N)[nH+]c(C)c2O1 196061785 571738204 /nfs/dbraw/zinc/73/82/04/571738204.db2.gz RLRMCMSKTSXSGR-MRVPVSSYSA-N 0 0 196.210 0.492 10 0 ACAERN CC[C@](C)(CO)N[C@H](C)C(=O)OC 70900012 571738220 /nfs/dbraw/zinc/73/82/20/571738220.db2.gz WWCMHYUYZUJNCR-VXNVDRBHSA-N 0 0 189.255 0.299 10 0 ACAERN CCOC(=O)[C@H]1C=C[C@H](NC(C)=O)C1 168770753 571738247 /nfs/dbraw/zinc/73/82/47/571738247.db2.gz UJFYAMQVAANQJH-IUCAKERBSA-N 0 0 197.234 0.630 10 0 ACAERN COc1cnc(C(=O)[C@@H](C)N)nc1 214260383 571738331 /nfs/dbraw/zinc/73/83/31/571738331.db2.gz CCSZLVRCGJEKJN-RXMQYKEDSA-N 0 0 181.195 0.015 10 0 ACAERN CCC([C@H](C)O)([C@H](C)O)[C@@H](C)O 113228383 571738344 /nfs/dbraw/zinc/73/83/44/571738344.db2.gz JSEVNTJIMSYOLY-BIIVOSGPSA-N 0 0 176.256 0.525 10 0 ACAERN CC(=O)CC(=O)NCc1ccnn1C 70905974 571738476 /nfs/dbraw/zinc/73/84/76/571738476.db2.gz VZHFXRXEWIZMLL-UHFFFAOYSA-N 0 0 195.222 0.015 10 0 ACAERN CC[C@@](C)(CO)NC(=O)CC(C)=O 70897677 571738561 /nfs/dbraw/zinc/73/85/61/571738561.db2.gz PIAVGYVBBJTTBR-VIFPVBQESA-N 0 0 187.239 0.243 10 0 ACAERN C=Cn1nccc1[C@@H]([NH3+])CC(=O)[O-] 214260237 571738588 /nfs/dbraw/zinc/73/85/88/571738588.db2.gz PUYIFQIIUHKHOV-LURJTMIESA-N 0 0 181.195 0.458 10 0 ACAERN OCc1cnn2ncccc12 24728214 571738596 /nfs/dbraw/zinc/73/85/96/571738596.db2.gz FYKCTSQUYJNRBU-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN CCn1nnc2cnccc21 24769643 571738678 /nfs/dbraw/zinc/73/86/78/571738678.db2.gz PUDZEYCBZPHRGP-UHFFFAOYSA-N 0 0 148.169 0.846 10 0 ACAERN CC[C@@](C)(CO)[NH2+][C@H](C)CC(=O)[O-] 70900188 571738790 /nfs/dbraw/zinc/73/87/90/571738790.db2.gz LMIOJQVAZQFJOS-APPZFPTMSA-N 0 0 189.255 0.600 10 0 ACAERN CCc1onc2c1CCNC2 24731500 571738808 /nfs/dbraw/zinc/73/88/08/571738808.db2.gz BNDKQNBBUUADRF-UHFFFAOYSA-N 0 0 152.197 0.883 10 0 ACAERN CC(=O)NC[C@@H]1CCc2n[nH]cc2C1 196061968 571738814 /nfs/dbraw/zinc/73/88/14/571738814.db2.gz MNPHJDXEHURXDS-MRVPVSSYSA-N 0 0 193.250 0.651 10 0 ACAERN OCc1noc2c1NCCC2 24772550 571738840 /nfs/dbraw/zinc/73/88/40/571738840.db2.gz ISGLTWZXLQERSI-UHFFFAOYSA-N 0 0 154.169 0.525 10 0 ACAERN CC[C@](C)(CO)[NH2+]CCCC(=O)[O-] 70900574 571738877 /nfs/dbraw/zinc/73/88/77/571738877.db2.gz RONHHGLUIHOJNG-SECBINFHSA-N 0 0 189.255 0.602 10 0 ACAERN Cc1cccnc1CN[C@H](C)C(N)=O 70908828 571738900 /nfs/dbraw/zinc/73/89/00/571738900.db2.gz NHJDEQZZUJUPEZ-MRVPVSSYSA-N 0 0 193.250 0.353 10 0 ACAERN CCC([C@@H](C)O)([C@@H](C)O)[C@@H](C)O 113228380 571738928 /nfs/dbraw/zinc/73/89/28/571738928.db2.gz JSEVNTJIMSYOLY-BWZBUEFSSA-N 0 0 176.256 0.525 10 0 ACAERN C[C@@H]1CC[C@@H](CO)OC1=O 196061231 571738933 /nfs/dbraw/zinc/73/89/33/571738933.db2.gz FVSDMRXWKZHSGR-RITPCOANSA-N 0 0 144.170 0.320 10 0 ACAERN CC[C@@](C)(CO)NCc1ncccn1 70901006 571738945 /nfs/dbraw/zinc/73/89/45/571738945.db2.gz ANBHQRMSQLBCQW-JTQLQIEISA-N 0 0 195.266 0.727 10 0 ACAERN O=C1CC[C@H]2CCC[C@@]12O 196062110 571739017 /nfs/dbraw/zinc/73/90/17/571739017.db2.gz RVGPJXJIMLVNDI-SVRRBLITSA-N 0 0 140.182 0.881 10 0 ACAERN CC[C@](C)(CO)NC(=O)CC(C)=O 70897682 571739096 /nfs/dbraw/zinc/73/90/96/571739096.db2.gz PIAVGYVBBJTTBR-SECBINFHSA-N 0 0 187.239 0.243 10 0 ACAERN OCc1[nH]nc2cnccc12 24738488 571739240 /nfs/dbraw/zinc/73/92/40/571739240.db2.gz YKSVKAXHCFZEEM-UHFFFAOYSA-N 0 0 149.153 0.450 10 0 ACAERN CC[C@@](C)(CO)N[C@@H](C)C(=O)OC 70899993 571739352 /nfs/dbraw/zinc/73/93/52/571739352.db2.gz WWCMHYUYZUJNCR-CBAPKCEASA-N 0 0 189.255 0.299 10 0 ACAERN O=C([O-])c1cc2c(o1)CC[NH2+]CC2 214257596 571739380 /nfs/dbraw/zinc/73/93/80/571739380.db2.gz MVQVKGHKSKOUGS-UHFFFAOYSA-N 0 0 181.191 0.666 10 0 ACAERN C=Cn1nccc1[C@@H](C[NH3+])C(=O)[O-] 214260019 571739384 /nfs/dbraw/zinc/73/93/84/571739384.db2.gz LLDCCXPTIYZKRV-ZCFIWIBFSA-N 0 0 181.195 0.111 10 0 ACAERN CC[C@](C)(CO)[NH2+][C@@H](C)CC(=O)[O-] 70900184 571739392 /nfs/dbraw/zinc/73/93/92/571739392.db2.gz LMIOJQVAZQFJOS-IONNQARKSA-N 0 0 189.255 0.600 10 0 ACAERN CNc1n[nH]c2c1CCOC2 24731297 571739395 /nfs/dbraw/zinc/73/93/95/571739395.db2.gz ZCXLMXNSFXBMLJ-UHFFFAOYSA-N 0 0 153.185 0.524 10 0 ACAERN CNc1nc(C(N)=O)ccc1C 196065299 571739399 /nfs/dbraw/zinc/73/93/99/571739399.db2.gz CFTPSOCLVRBGBM-UHFFFAOYSA-N 0 0 165.196 0.531 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnn(C2CC2)c1 214260668 571739439 /nfs/dbraw/zinc/73/94/39/571739439.db2.gz UPUFBGPRKKWSDQ-SSDOTTSWSA-N 0 0 181.195 0.302 10 0 ACAERN COCC1=NCc2nccnc2N1 196062984 571739466 /nfs/dbraw/zinc/73/94/66/571739466.db2.gz VARWVQXOXDGHIO-UHFFFAOYSA-N 0 0 178.195 0.447 10 0 ACAERN CCN(CCC(=O)[O-])[C@@H]1CC[NH2+]C1 70900196 571739471 /nfs/dbraw/zinc/73/94/71/571739471.db2.gz LFCRVYBNSQJDQD-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN CC[C@@](C)(CO)N[C@H](C)C(=O)OC 70900004 571739531 /nfs/dbraw/zinc/73/95/31/571739531.db2.gz WWCMHYUYZUJNCR-APPZFPTMSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@](C)(CO)NCc1ncccn1 70901013 571739583 /nfs/dbraw/zinc/73/95/83/571739583.db2.gz ANBHQRMSQLBCQW-SNVBAGLBSA-N 0 0 195.266 0.727 10 0 ACAERN CC[C@@](C)(CO)[NH2+]C[C@@H](C)C(=O)[O-] 70902082 571739610 /nfs/dbraw/zinc/73/96/10/571739610.db2.gz KXCIQAPGDOQWFF-APPZFPTMSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@H]1CC[C@H](CO)OC1=O 196061221 571739668 /nfs/dbraw/zinc/73/96/68/571739668.db2.gz FVSDMRXWKZHSGR-NTSWFWBYSA-N 0 0 144.170 0.320 10 0 ACAERN C[C@H]1CC[C@@H](CO)OC1=O 196061236 571739689 /nfs/dbraw/zinc/73/96/89/571739689.db2.gz FVSDMRXWKZHSGR-WDSKDSINSA-N 0 0 144.170 0.320 10 0 ACAERN CNC(=O)c1ccc(C)c(NC)n1 196065282 571739722 /nfs/dbraw/zinc/73/97/22/571739722.db2.gz CTOBCARLBHLQAU-UHFFFAOYSA-N 0 0 179.223 0.791 10 0 ACAERN C=Cn1nccc1[C@H]([NH3+])CC(=O)[O-] 214260175 571739815 /nfs/dbraw/zinc/73/98/15/571739815.db2.gz PUYIFQIIUHKHOV-ZCFIWIBFSA-N 0 0 181.195 0.458 10 0 ACAERN CCOCC1=NCc2nccnc2N1 196062998 571739827 /nfs/dbraw/zinc/73/98/27/571739827.db2.gz WZHYNMFCUZMPOG-UHFFFAOYSA-N 0 0 192.222 0.837 10 0 ACAERN CC[C@@](C)(CO)[NH2+]C[C@H](C)C(=O)[O-] 70902097 571739828 /nfs/dbraw/zinc/73/98/28/571739828.db2.gz KXCIQAPGDOQWFF-CBAPKCEASA-N 0 0 189.255 0.458 10 0 ACAERN CO[C@]1(C)[N-]c2nc(N)[nH+]c(C)c2O1 196061774 571739858 /nfs/dbraw/zinc/73/98/58/571739858.db2.gz RLRMCMSKTSXSGR-QMMMGPOBSA-N 0 0 196.210 0.492 10 0 ACAERN O=C([O-])[C@]1(c2ccco2)[C@H]2C[NH2+]C[C@H]21 250070172 571739913 /nfs/dbraw/zinc/73/99/13/571739913.db2.gz APABKVUNLJPJJU-MTBHXBHISA-N 0 0 193.202 0.451 10 0 ACAERN O=C1CC[C@@H]2CCC[C@@]12O 196062117 571739954 /nfs/dbraw/zinc/73/99/54/571739954.db2.gz RVGPJXJIMLVNDI-XPUUQOCRSA-N 0 0 140.182 0.881 10 0 ACAERN CC(=O)NC[C@H]1CCc2n[nH]cc2C1 196061980 571739964 /nfs/dbraw/zinc/73/99/64/571739964.db2.gz MNPHJDXEHURXDS-QMMMGPOBSA-N 0 0 193.250 0.651 10 0 ACAERN Cc1n[n-]c([N+]#N)n1 196062180 571739998 /nfs/dbraw/zinc/73/99/98/571739998.db2.gz SHZLQPIXQCPYHH-UHFFFAOYSA-N 0 0 110.100 0.598 10 0 ACAERN O=C1CC[C@H]2CCC[C@]12O 196062125 571740059 /nfs/dbraw/zinc/74/00/59/571740059.db2.gz RVGPJXJIMLVNDI-HTRCEHHLSA-N 0 0 140.182 0.881 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cnn(C(C)C)c1 234416503 571743430 /nfs/dbraw/zinc/74/34/30/571743430.db2.gz DZMYABWKZPWNRM-MRVPVSSYSA-N 0 0 197.238 0.809 10 0 ACAERN COc1cnc(C(=O)[C@H](C)N)nc1 214260323 571740120 /nfs/dbraw/zinc/74/01/20/571740120.db2.gz CCSZLVRCGJEKJN-YFKPBYRVSA-N 0 0 181.195 0.015 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+]Cc1cc(C(=O)[O-])no1 235298224 571740153 /nfs/dbraw/zinc/74/01/53/571740153.db2.gz WCVTWPXRGNSILS-VDTYLAMSSA-N 0 0 196.206 0.871 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cnn(C2CC2)c1 214260611 571740170 /nfs/dbraw/zinc/74/01/70/571740170.db2.gz UPUFBGPRKKWSDQ-ZETCQYMHSA-N 0 0 181.195 0.302 10 0 ACAERN Cc1cccnc1C[NH2+]CC(=O)[O-] 70908859 571740264 /nfs/dbraw/zinc/74/02/64/571740264.db2.gz ITSBSNDEMCKZSF-UHFFFAOYSA-N 0 0 180.207 0.564 10 0 ACAERN CC[C@](C)(CO)N[C@@H](C)C(=O)OC 70900000 571740271 /nfs/dbraw/zinc/74/02/71/571740271.db2.gz WWCMHYUYZUJNCR-IONNQARKSA-N 0 0 189.255 0.299 10 0 ACAERN Cc1cccnc1CN[C@@H](C)C(N)=O 70908825 571740286 /nfs/dbraw/zinc/74/02/86/571740286.db2.gz NHJDEQZZUJUPEZ-QMMMGPOBSA-N 0 0 193.250 0.353 10 0 ACAERN C[C@@H]1CC[C@H](CO)OC1=O 196061212 571740314 /nfs/dbraw/zinc/74/03/14/571740314.db2.gz FVSDMRXWKZHSGR-PHDIDXHHSA-N 0 0 144.170 0.320 10 0 ACAERN O=Cc1noc2c1CCOC2 24774101 571741006 /nfs/dbraw/zinc/74/10/06/571741006.db2.gz FTZUNTYXIXXAKS-UHFFFAOYSA-N 0 0 153.137 0.560 10 0 ACAERN CC[C@](C)(CO)[NH2+]CCC(=O)[O-] 70901165 571740370 /nfs/dbraw/zinc/74/03/70/571740370.db2.gz AKUKRXOBHVFSFU-MRVPVSSYSA-N 0 0 175.228 0.212 10 0 ACAERN CN[C@@H](C(N)=O)c1cnn(C(C)C)c1 234415676 571740387 /nfs/dbraw/zinc/74/03/87/571740387.db2.gz VFIOERPOJWOCNL-MRVPVSSYSA-N 0 0 196.254 0.210 10 0 ACAERN CC[C@@](C)(CO)[NH2+][C@@H](C)CC(=O)[O-] 70900178 571740482 /nfs/dbraw/zinc/74/04/82/571740482.db2.gz LMIOJQVAZQFJOS-CBAPKCEASA-N 0 0 189.255 0.600 10 0 ACAERN O=Cc1onc2c1COCC2 24732491 571740523 /nfs/dbraw/zinc/74/05/23/571740523.db2.gz JXUGHKOBVJRHSS-UHFFFAOYSA-N 0 0 153.137 0.560 10 0 ACAERN CC[C@](C)(CO)[NH2+]C[C@H](C)C(=O)[O-] 70902107 571740537 /nfs/dbraw/zinc/74/05/37/571740537.db2.gz KXCIQAPGDOQWFF-IONNQARKSA-N 0 0 189.255 0.458 10 0 ACAERN Nc1nccs1 725434553 571740544 /nfs/dbraw/zinc/74/05/44/571740544.db2.gz QFRZCRNMKAORCG-UHFFFAOYSA-N 0 0 99.138 0.322 10 0 ACAERN CC[C@](C)(CO)[NH2+]C[C@@H](C)C(=O)[O-] 70902089 571740563 /nfs/dbraw/zinc/74/05/63/571740563.db2.gz KXCIQAPGDOQWFF-VXNVDRBHSA-N 0 0 189.255 0.458 10 0 ACAERN CCN([C@H]1CC[NH2+]C1)[C@@H](C)C(=O)[O-] 70900899 571740664 /nfs/dbraw/zinc/74/06/64/571740664.db2.gz YHIBBFXUGRBTTD-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN CC[C@@](C)(CO)[NH2+]CCC(=O)[O-] 70901159 571740677 /nfs/dbraw/zinc/74/06/77/571740677.db2.gz AKUKRXOBHVFSFU-QMMMGPOBSA-N 0 0 175.228 0.212 10 0 ACAERN COC(=O)CCC[C@H](O)C[C@H](C)O 13336214 571740711 /nfs/dbraw/zinc/74/07/11/571740711.db2.gz DVTCUIAUYLJAHZ-YUMQZZPRSA-N 0 0 190.239 0.462 10 0 ACAERN CCOC(=O)[C@@H]1C=C[C@@H](NC(C)=O)C1 168770863 571740719 /nfs/dbraw/zinc/74/07/19/571740719.db2.gz UJFYAMQVAANQJH-RKDXNWHRSA-N 0 0 197.234 0.630 10 0 ACAERN COC(=O)N1CCC[C@@H]1[C@H](O)C1CC1 214272528 571740753 /nfs/dbraw/zinc/74/07/53/571740753.db2.gz IKODWLKVCFXJRP-RKDXNWHRSA-N 0 0 199.250 0.988 10 0 ACAERN CCn1nnc([C@H]2CCCCN2)n1 214274891 571740799 /nfs/dbraw/zinc/74/07/99/571740799.db2.gz KNMNCMQSTHLVFC-SSDOTTSWSA-N 0 0 181.243 0.508 10 0 ACAERN CC[C@](C)(CO)[NH2+][C@H](C)CC(=O)[O-] 70900194 571740803 /nfs/dbraw/zinc/74/08/03/571740803.db2.gz LMIOJQVAZQFJOS-VXNVDRBHSA-N 0 0 189.255 0.600 10 0 ACAERN COC(=O)CCC[C@@H](O)C[C@H](C)O 13336212 571740856 /nfs/dbraw/zinc/74/08/56/571740856.db2.gz DVTCUIAUYLJAHZ-JGVFFNPUSA-N 0 0 190.239 0.462 10 0 ACAERN CCN(CCC(=O)[O-])[C@H]1CC[NH2+]C1 70900202 571740861 /nfs/dbraw/zinc/74/08/61/571740861.db2.gz LFCRVYBNSQJDQD-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN CNC(=O)CNCc1ncccc1C 70908785 571740891 /nfs/dbraw/zinc/74/08/91/571740891.db2.gz LETUAWDVVRUCGD-UHFFFAOYSA-N 0 0 193.250 0.226 10 0 ACAERN CCCN1C=NC(C(=O)OC)C1=O 13212504 571740918 /nfs/dbraw/zinc/74/09/18/571740918.db2.gz NAFOTCGUHRADJN-UHFFFAOYSA-N 0 0 184.195 0.785 10 0 ACAERN CCN([C@@H](C)C(=O)[O-])[C@@H]1CC[NH2+]C1 70900893 571740956 /nfs/dbraw/zinc/74/09/56/571740956.db2.gz YHIBBFXUGRBTTD-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN O=Cc1ncn2ncccc12 24728782 571740983 /nfs/dbraw/zinc/74/09/83/571740983.db2.gz BOECAEWLPPOVOT-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN CNC(=O)N(C)Cc1cn(C)nc1C 12065116 571741000 /nfs/dbraw/zinc/74/10/00/571741000.db2.gz QABKHSBUFGPYMC-UHFFFAOYSA-N 0 0 196.254 0.500 10 0 ACAERN COC(=O)N1CC[C@H]1[C@@H](CO)C1CC1 214273102 571741093 /nfs/dbraw/zinc/74/10/93/571741093.db2.gz BVBYPPZJCDNHGK-IUCAKERBSA-N 0 0 199.250 0.846 10 0 ACAERN COC(=O)c1ncnn1C(C)C 196067618 571741121 /nfs/dbraw/zinc/74/11/21/571741121.db2.gz JYVSMJCJJVZBBB-UHFFFAOYSA-N 0 0 169.184 0.646 10 0 ACAERN OCc1onc2c1COCC2 24731585 571741145 /nfs/dbraw/zinc/74/11/45/571741145.db2.gz USQKRULNAHONQO-UHFFFAOYSA-N 0 0 155.153 0.240 10 0 ACAERN CCn1nccc1[C@H]1COCCN1 214271747 571741179 /nfs/dbraw/zinc/74/11/79/571741179.db2.gz LFHGCUNQEPIHOJ-MRVPVSSYSA-N 0 0 181.239 0.564 10 0 ACAERN COC(=O)/C=C/COC1COC1 393335211 571741181 /nfs/dbraw/zinc/74/11/81/571741181.db2.gz YLBFRYICYNGPCV-NSCUHMNNSA-N 0 0 172.180 0.131 10 0 ACAERN COC(=O)/C=C\COC1COC1 393335210 571741184 /nfs/dbraw/zinc/74/11/84/571741184.db2.gz YLBFRYICYNGPCV-IHWYPQMZSA-N 0 0 172.180 0.131 10 0 ACAERN COC(=O)CCC[C@@H](O)C[C@@H](C)O 13336213 571741239 /nfs/dbraw/zinc/74/12/39/571741239.db2.gz DVTCUIAUYLJAHZ-HTQZYQBOSA-N 0 0 190.239 0.462 10 0 ACAERN COC(=O)N1CC[C@H]1[C@@H](O)C1CCC1 214272959 571741328 /nfs/dbraw/zinc/74/13/28/571741328.db2.gz UVIGYKGSRPRHKA-IUCAKERBSA-N 0 0 199.250 0.988 10 0 ACAERN CC(=O)N(C)Cc1cn(C)nc1C 12064971 571741399 /nfs/dbraw/zinc/74/13/99/571741399.db2.gz XLHPNGADZKADDP-UHFFFAOYSA-N 0 0 181.239 0.707 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@@H](O)C1CCC1 214272904 571741566 /nfs/dbraw/zinc/74/15/66/571741566.db2.gz UVIGYKGSRPRHKA-BDAKNGLRSA-N 0 0 199.250 0.988 10 0 ACAERN CC[C@@H](CC1CC1)N1CCNCC1=O 70937137 571741567 /nfs/dbraw/zinc/74/15/67/571741567.db2.gz OMTJUBGILUTXLP-JTQLQIEISA-N 0 0 196.294 0.997 10 0 ACAERN C[P@@](=O)([O-])[C@H]1CCCC[NH2+]1 24982118 571741589 /nfs/dbraw/zinc/74/15/89/571741589.db2.gz JFXCSHKKJSTRNW-LURJTMIESA-N 0 0 163.157 0.986 10 0 ACAERN CC[C@H](C)[NH2+]CC(=O)[N-]OC(C)C 393414103 571741603 /nfs/dbraw/zinc/74/16/03/571741603.db2.gz LIJQPAHKBFKMQJ-QMMMGPOBSA-N 0 0 188.271 0.831 10 0 ACAERN COC(=O)CCC[C@H](O)C[C@@H](C)O 13336215 571741608 /nfs/dbraw/zinc/74/16/08/571741608.db2.gz DVTCUIAUYLJAHZ-SFYZADRCSA-N 0 0 190.239 0.462 10 0 ACAERN CCn1nnc([C@@H]2CCCCN2)n1 214274835 571741611 /nfs/dbraw/zinc/74/16/11/571741611.db2.gz KNMNCMQSTHLVFC-ZETCQYMHSA-N 0 0 181.243 0.508 10 0 ACAERN CNCc1nnc(NCC2CC2)o1 234417920 571741646 /nfs/dbraw/zinc/74/16/46/571741646.db2.gz LQOJBTCCWKWSBZ-UHFFFAOYSA-N 0 0 182.227 0.611 10 0 ACAERN COC(=O)N1CC([C@H](CO)C2CC2)C1 214273368 571741673 /nfs/dbraw/zinc/74/16/73/571741673.db2.gz UXPPXVGTFXZVNQ-SECBINFHSA-N 0 0 199.250 0.703 10 0 ACAERN COCCCC[C@@H](NN)C(F)F 393335264 571741678 /nfs/dbraw/zinc/74/16/78/571741678.db2.gz WPCKQLMDDCWZDY-ZCFIWIBFSA-N 0 0 182.214 0.900 10 0 ACAERN COC(=O)N1CCC[C@@H]1[C@@H](O)C1CC1 214272646 571741715 /nfs/dbraw/zinc/74/17/15/571741715.db2.gz IKODWLKVCFXJRP-BDAKNGLRSA-N 0 0 199.250 0.988 10 0 ACAERN O=C([O-])C1C[NH+](CCC(F)(F)F)C1 70914760 571741731 /nfs/dbraw/zinc/74/17/31/571741731.db2.gz AMCKMYMKMODAPI-UHFFFAOYSA-N 0 0 197.156 0.955 10 0 ACAERN O=C1CCN([C@H]2C[C@H]3CC[C@@H]2C3)C1=O 70711007 571741764 /nfs/dbraw/zinc/74/17/64/571741764.db2.gz GJSUMHKYPAHSMG-YIZRAAEISA-N 0 0 193.246 0.976 10 0 ACAERN CCn1nccc1[C@@H]1COCCN1 214271690 571741790 /nfs/dbraw/zinc/74/17/90/571741790.db2.gz LFHGCUNQEPIHOJ-QMMMGPOBSA-N 0 0 181.239 0.564 10 0 ACAERN COC(=O)N1CC[C@H]([C@H](O)C2CC2)C1 214277960 571741861 /nfs/dbraw/zinc/74/18/61/571741861.db2.gz WBAHMSXLLZTYFI-DTWKUNHWSA-N 0 0 199.250 0.846 10 0 ACAERN COC(=O)N1CC([C@@H](CO)C2CC2)C1 214273316 571741866 /nfs/dbraw/zinc/74/18/66/571741866.db2.gz UXPPXVGTFXZVNQ-VIFPVBQESA-N 0 0 199.250 0.703 10 0 ACAERN O[C@@H]1CCC[C@H]2OCC[C@H]12 196069349 571741905 /nfs/dbraw/zinc/74/19/05/571741905.db2.gz NNYXRCCCSBUROH-BWZBUEFSSA-N 0 0 142.198 0.936 10 0 ACAERN COC(=O)N1CC[C@@H]([C@@H](O)C2CC2)C1 214278128 571741935 /nfs/dbraw/zinc/74/19/35/571741935.db2.gz WBAHMSXLLZTYFI-BDAKNGLRSA-N 0 0 199.250 0.846 10 0 ACAERN CCC[C@@H](CC)N1CCNCC1=O 70936857 571741973 /nfs/dbraw/zinc/74/19/73/571741973.db2.gz GWZXMUGSGHWSBO-SECBINFHSA-N 0 0 184.283 0.997 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@@H](CO)C1CC1 214273038 571742044 /nfs/dbraw/zinc/74/20/44/571742044.db2.gz BVBYPPZJCDNHGK-DTWKUNHWSA-N 0 0 199.250 0.846 10 0 ACAERN COC(=O)N1CCC[C@H]1[C@@H](O)C1CC1 214272709 571742071 /nfs/dbraw/zinc/74/20/71/571742071.db2.gz IKODWLKVCFXJRP-IUCAKERBSA-N 0 0 199.250 0.988 10 0 ACAERN CNC(=O)OCCCn1ccnc1 13219837 571742081 /nfs/dbraw/zinc/74/20/81/571742081.db2.gz AJQWTXROPPHGAD-UHFFFAOYSA-N 0 0 183.211 0.629 10 0 ACAERN CC(C)n1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 13215329 571742097 /nfs/dbraw/zinc/74/20/97/571742097.db2.gz YZUFNCJTOKSTAW-MRVPVSSYSA-N 0 0 197.238 0.418 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@H](O)C1CCC1 214272796 571742117 /nfs/dbraw/zinc/74/21/17/571742117.db2.gz UVIGYKGSRPRHKA-RKDXNWHRSA-N 0 0 199.250 0.988 10 0 ACAERN CCCC(=O)N[C@H]1CSC[C@@H]1O 12031483 571742169 /nfs/dbraw/zinc/74/21/69/571742169.db2.gz AUWSRXNHVMMSCE-BQBZGAKWSA-N 0 0 189.280 0.379 10 0 ACAERN O=Cc1ncc2ncccn12 24551443 571742193 /nfs/dbraw/zinc/74/21/93/571742193.db2.gz WDAUGGAHNMBJQH-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN COC(=O)CCCC[C@@H]([NH3+])C(=O)[O-] 13352249 571742246 /nfs/dbraw/zinc/74/22/46/571742246.db2.gz JDVRHBSRVFYFOR-ZCFIWIBFSA-N 0 0 189.211 0.132 10 0 ACAERN COC(=O)N1CC[C@H]1[C@H](O)C1CCC1 214272849 571742250 /nfs/dbraw/zinc/74/22/50/571742250.db2.gz UVIGYKGSRPRHKA-DTWKUNHWSA-N 0 0 199.250 0.988 10 0 ACAERN COC(=O)N1CC[C@H]1[C@H](CO)C1CC1 214273234 571742294 /nfs/dbraw/zinc/74/22/94/571742294.db2.gz BVBYPPZJCDNHGK-BDAKNGLRSA-N 0 0 199.250 0.846 10 0 ACAERN CCCC(=O)N[C@@H]1CSC[C@H]1O 12031486 571742445 /nfs/dbraw/zinc/74/24/45/571742445.db2.gz AUWSRXNHVMMSCE-RNFRBKRXSA-N 0 0 189.280 0.379 10 0 ACAERN CCC[C@H](CC)N1CCNCC1=O 70936859 571742454 /nfs/dbraw/zinc/74/24/54/571742454.db2.gz GWZXMUGSGHWSBO-VIFPVBQESA-N 0 0 184.283 0.997 10 0 ACAERN CCCC(=O)N[C@@H]1CSC[C@@H]1O 12031480 571742463 /nfs/dbraw/zinc/74/24/63/571742463.db2.gz AUWSRXNHVMMSCE-RQJHMYQMSA-N 0 0 189.280 0.379 10 0 ACAERN CSC1(/C=C2\CC(=O)NC2=O)CC1 379355201 571742483 /nfs/dbraw/zinc/74/24/83/571742483.db2.gz KSTOOIQOLSEAKH-AATRIKPKSA-N 0 0 197.259 0.855 10 0 ACAERN COC(=O)N1CC[C@@H]1[C@H](CO)C1CC1 214273172 571742514 /nfs/dbraw/zinc/74/25/14/571742514.db2.gz BVBYPPZJCDNHGK-RKDXNWHRSA-N 0 0 199.250 0.846 10 0 ACAERN COC(=O)N1CC[C@H]([C@@H](O)C2CC2)C1 214278071 571742524 /nfs/dbraw/zinc/74/25/24/571742524.db2.gz WBAHMSXLLZTYFI-IUCAKERBSA-N 0 0 199.250 0.846 10 0 ACAERN COC(=O)CCn1ccsc1=O 70914260 571742540 /nfs/dbraw/zinc/74/25/40/571742540.db2.gz WEZDEKSIIZLUCP-UHFFFAOYSA-N 0 0 187.220 0.473 10 0 ACAERN CC[C@H]1C[C@]2(CO1)C(=O)CC(=O)N2C 712332292 571742543 /nfs/dbraw/zinc/74/25/43/571742543.db2.gz FXBJNHRHIYZKQD-XVKPBYJWSA-N 0 0 197.234 0.355 10 0 ACAERN C/C=C(\C)C(=O)Nc1cn(C)nn1 379356404 571742580 /nfs/dbraw/zinc/74/25/80/571742580.db2.gz NXMPEFKGHYQTDV-GQCTYLIASA-N 0 0 180.211 0.720 10 0 ACAERN C/C=C\NC(=O)N(C)C 214273430 571742609 /nfs/dbraw/zinc/74/26/09/571742609.db2.gz IIGCYQPNZRSCLY-PLNGDYQASA-N 0 0 128.175 0.791 10 0 ACAERN COC(=O)[C@H](C)[C@H]1CC[C@H](CO)O1 214279134 571742703 /nfs/dbraw/zinc/74/27/03/571742703.db2.gz AWJQYEPYXHMSTK-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN COC(=O)[C@@](C)(O)Cn1nccc1C 70713972 571745080 /nfs/dbraw/zinc/74/50/80/571745080.db2.gz GEXFSZFRWUUBFE-VIFPVBQESA-N 0 0 198.222 0.116 10 0 ACAERN COCCCC[C@H](NN)C(F)F 393335263 571742759 /nfs/dbraw/zinc/74/27/59/571742759.db2.gz WPCKQLMDDCWZDY-LURJTMIESA-N 0 0 182.214 0.900 10 0 ACAERN CC[C@](C)(CO)NC(=O)NC1CC1 70709098 571742821 /nfs/dbraw/zinc/74/28/21/571742821.db2.gz PZUBAXICWIHCTL-SECBINFHSA-N 0 0 186.255 0.609 10 0 ACAERN CC(C)Cn1nnc(C2(N)CC2)n1 214275051 571742841 /nfs/dbraw/zinc/74/28/41/571742841.db2.gz GWPKDQPBDBZSIY-UHFFFAOYSA-N 0 0 181.243 0.277 10 0 ACAERN CCCC(=O)N[C@H]1CSC[C@H]1O 12031489 571742959 /nfs/dbraw/zinc/74/29/59/571742959.db2.gz AUWSRXNHVMMSCE-NKWVEPMBSA-N 0 0 189.280 0.379 10 0 ACAERN CC[C@H](CC1CC1)N1CCNCC1=O 70937139 571742993 /nfs/dbraw/zinc/74/29/93/571742993.db2.gz OMTJUBGILUTXLP-SNVBAGLBSA-N 0 0 196.294 0.997 10 0 ACAERN CC[C@@H](C)[NH2+]CC(=O)[N-]OC(C)C 393414101 571743024 /nfs/dbraw/zinc/74/30/24/571743024.db2.gz LIJQPAHKBFKMQJ-MRVPVSSYSA-N 0 0 188.271 0.831 10 0 ACAERN COC(=O)N1CCC[C@H]1[C@H](O)C1CC1 214272589 571743035 /nfs/dbraw/zinc/74/30/35/571743035.db2.gz IKODWLKVCFXJRP-DTWKUNHWSA-N 0 0 199.250 0.988 10 0 ACAERN COCC(=O)c1ocnc1C 196078656 571743044 /nfs/dbraw/zinc/74/30/44/571743044.db2.gz DLUMCXSBNFJTJD-UHFFFAOYSA-N 0 0 155.153 0.812 10 0 ACAERN COC(=O)N1CC[C@@H]([C@H](O)C2CC2)C1 214278011 571743047 /nfs/dbraw/zinc/74/30/47/571743047.db2.gz WBAHMSXLLZTYFI-RKDXNWHRSA-N 0 0 199.250 0.846 10 0 ACAERN CC(C)(C)c1ncc(N)c(CO)n1 214270756 571743084 /nfs/dbraw/zinc/74/30/84/571743084.db2.gz JKYHLVKNEOOCRJ-UHFFFAOYSA-N 0 0 181.239 0.849 10 0 ACAERN CC[N@H+](C[C@@](C)(O)C(=O)[O-])C1CC1 70714135 571745008 /nfs/dbraw/zinc/74/50/08/571745008.db2.gz WHQYOAYWPQCQQR-SECBINFHSA-N 0 0 187.239 0.306 10 0 ACAERN O=C1CNCCN1[C@H]1C[C@H]2CC[C@@H]1C2 70937350 571743105 /nfs/dbraw/zinc/74/31/05/571743105.db2.gz CFOWHACBHCSCIQ-AEJSXWLSSA-N 0 0 194.278 0.607 10 0 ACAERN O=C([O-])[C@@H]1C[NH+]=C(C2CCCC2)N1 214302472 571745010 /nfs/dbraw/zinc/74/50/10/571745010.db2.gz VZSAYRKQSQEQIY-ZETCQYMHSA-N 0 0 182.223 0.632 10 0 ACAERN CCCC[C@@H](C)N1CCNCC1=O 70936854 571743132 /nfs/dbraw/zinc/74/31/32/571743132.db2.gz HINITHIIPFCRTR-SECBINFHSA-N 0 0 184.283 0.997 10 0 ACAERN CCN(OC)C(=O)[C@@H]1CSCN1 388519667 571743149 /nfs/dbraw/zinc/74/31/49/571743149.db2.gz WNQNGEVMBVGTLF-LURJTMIESA-N 0 0 190.268 0.059 10 0 ACAERN CC[C@H]1C[C@@]2(CO1)C(=O)CC(=O)N2C 712332281 571743170 /nfs/dbraw/zinc/74/31/70/571743170.db2.gz FXBJNHRHIYZKQD-OIBJUYFYSA-N 0 0 197.234 0.355 10 0 ACAERN CCCC[C@H](C)N1CCNCC1=O 70936855 571743188 /nfs/dbraw/zinc/74/31/88/571743188.db2.gz HINITHIIPFCRTR-VIFPVBQESA-N 0 0 184.283 0.997 10 0 ACAERN CC[S@](=O)C(C)(C)CO 196073402 571743222 /nfs/dbraw/zinc/74/32/22/571743222.db2.gz RPZSULOLTGBBHG-VIFPVBQESA-N 0 0 150.243 0.526 10 0 ACAERN OCc1ncc2ncccn12 24550249 571743230 /nfs/dbraw/zinc/74/32/30/571743230.db2.gz NPSKAYNQLUXDCU-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN CC[S@@](=O)C(C)(C)CO 196073391 571743318 /nfs/dbraw/zinc/74/33/18/571743318.db2.gz RPZSULOLTGBBHG-SECBINFHSA-N 0 0 150.243 0.526 10 0 ACAERN Cc1nn(CC[NH+](C)C)cc1C(=O)[O-] 70706725 571743355 /nfs/dbraw/zinc/74/33/55/571743355.db2.gz ZTUVGIXOPLSTGQ-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN CC[C@@](C)(CO)NC(=O)NC1CC1 70709096 571743435 /nfs/dbraw/zinc/74/34/35/571743435.db2.gz PZUBAXICWIHCTL-VIFPVBQESA-N 0 0 186.255 0.609 10 0 ACAERN C=C/C=C\[C@@H](O)CO 140756090 571743441 /nfs/dbraw/zinc/74/34/41/571743441.db2.gz RYYFXSJXHNVZCA-KGJQDRRLSA-N 0 0 114.144 0.082 10 0 ACAERN C/C=C/C[C@H](C)[C@H](O)[C@H]([NH3+])C(=O)[O-] 13353441 571743475 /nfs/dbraw/zinc/74/34/75/571743475.db2.gz RPALEGQGCGCFCX-GERCBLDOSA-N 0 0 187.239 0.362 10 0 ACAERN CC(C)CCCN1CCNCC1=O 70937187 571743530 /nfs/dbraw/zinc/74/35/30/571743530.db2.gz QLMAVODOBVXMQL-UHFFFAOYSA-N 0 0 184.283 0.854 10 0 ACAERN COC(=O)N1CC([C@@H](O)C2CCC2)C1 214278657 571743573 /nfs/dbraw/zinc/74/35/73/571743573.db2.gz GFJNTYFFKMFNFP-VIFPVBQESA-N 0 0 199.250 0.846 10 0 ACAERN COC(=O)N1CC([C@H](O)C2CCC2)C1 214278594 571743576 /nfs/dbraw/zinc/74/35/76/571743576.db2.gz GFJNTYFFKMFNFP-SECBINFHSA-N 0 0 199.250 0.846 10 0 ACAERN COC(=O)[C@H]1C=C1CCO 196071995 571743601 /nfs/dbraw/zinc/74/36/01/571743601.db2.gz UIVQWEKTSUBMBR-LURJTMIESA-N 0 0 142.154 0.098 10 0 ACAERN CC[C@@H](C)[C@H]([NH3+])[C@H](O)CC(=O)[O-] 13353323 571743610 /nfs/dbraw/zinc/74/36/10/571743610.db2.gz NUOADXFOULDPJQ-JKMUOGBPSA-N 0 0 175.228 0.195 10 0 ACAERN C/C=C/C[C@@H](C)[C@H](O)[C@H]([NH3+])C(=O)[O-] 13353438 571743652 /nfs/dbraw/zinc/74/36/52/571743652.db2.gz RPALEGQGCGCFCX-CWDMSPMMSA-N 0 0 187.239 0.362 10 0 ACAERN CCc1nc(=O)[nH]o1 140818771 571743674 /nfs/dbraw/zinc/74/36/74/571743674.db2.gz KRQJYLNRYUQSEJ-UHFFFAOYSA-N 0 0 114.104 0.338 10 0 ACAERN O=C1Cc2c(O)cccc2CN1 196075869 571743692 /nfs/dbraw/zinc/74/36/92/571743692.db2.gz PRLPMIKPDIQOSG-UHFFFAOYSA-N 0 0 163.176 0.565 10 0 ACAERN COC[C@](C)(CO)N(C)CC(F)F 689332211 571743707 /nfs/dbraw/zinc/74/37/07/571743707.db2.gz CIOIVPNIKYRRPO-QMMMGPOBSA-N 0 0 197.225 0.581 10 0 ACAERN CC[C@@H]1C[C@]2(CO1)C(=O)CC(=O)N2C 712332286 571743729 /nfs/dbraw/zinc/74/37/29/571743729.db2.gz FXBJNHRHIYZKQD-XCBNKYQSSA-N 0 0 197.234 0.355 10 0 ACAERN CC[C@@H]1C[C@@]2(CO1)C(=O)CC(=O)N2C 712332279 571743733 /nfs/dbraw/zinc/74/37/33/571743733.db2.gz FXBJNHRHIYZKQD-GMSGAONNSA-N 0 0 197.234 0.355 10 0 ACAERN COC[C@@](C)(CO)N(C)CC(F)F 689332201 571743743 /nfs/dbraw/zinc/74/37/43/571743743.db2.gz CIOIVPNIKYRRPO-MRVPVSSYSA-N 0 0 197.225 0.581 10 0 ACAERN CC[C@H](C)[C@@H]([NH3+])[C@H](O)CC(=O)[O-] 13353335 571743752 /nfs/dbraw/zinc/74/37/52/571743752.db2.gz NUOADXFOULDPJQ-SHYZEUOFSA-N 0 0 175.228 0.195 10 0 ACAERN COC(=O)c1noc(C)c1CN(C)C 24547648 571743811 /nfs/dbraw/zinc/74/38/11/571743811.db2.gz DDMLAVBAUOGSBS-UHFFFAOYSA-N 0 0 198.222 0.831 10 0 ACAERN C[P@@](=O)([O-])[C@@H]1CCCC[NH2+]1 24982104 571743956 /nfs/dbraw/zinc/74/39/56/571743956.db2.gz JFXCSHKKJSTRNW-ZCFIWIBFSA-N 0 0 163.157 0.986 10 0 ACAERN COC(=O)[C@](C)(O)Cn1ccnc1C 70713707 571743963 /nfs/dbraw/zinc/74/39/63/571743963.db2.gz UHQVUTCDQZJHFH-SECBINFHSA-N 0 0 198.222 0.116 10 0 ACAERN CC(=O)[C@H]([NH3+])CCCCCC(=O)[O-] 13543140 571744031 /nfs/dbraw/zinc/74/40/31/571744031.db2.gz BQXIMOMNVYVSCK-MRVPVSSYSA-N 0 0 187.239 0.938 10 0 ACAERN Cn1ccsc1=NC(=O)NC1CC1 379353594 571744090 /nfs/dbraw/zinc/74/40/90/571744090.db2.gz FXIIMUYTANZSQB-UHFFFAOYSA-N 0 0 197.263 0.859 10 0 ACAERN COC(=O)[C@@](C)(O)COC1CCC1 70713277 571744101 /nfs/dbraw/zinc/74/41/01/571744101.db2.gz FRVJBZAAHAFYLT-VIFPVBQESA-N 0 0 188.223 0.480 10 0 ACAERN COC(=O)[C@@](C)(O)COCC(C)C 70713090 571744122 /nfs/dbraw/zinc/74/41/22/571744122.db2.gz NSDULPLSMPVQDX-VIFPVBQESA-N 0 0 190.239 0.583 10 0 ACAERN CCSC[C@](C)(O)C(=O)OC 70713420 571744172 /nfs/dbraw/zinc/74/41/72/571744172.db2.gz IEFKYVXVRJWQLL-ZETCQYMHSA-N 0 0 178.253 0.664 10 0 ACAERN COC(=O)c1cc(CN(C)C)on1 24547627 571744226 /nfs/dbraw/zinc/74/42/26/571744226.db2.gz LWOSFIDFZUWCNF-UHFFFAOYSA-N 0 0 184.195 0.523 10 0 ACAERN CN(C)C(=O)Cn1cc[nH]c1=S 37225577 571744273 /nfs/dbraw/zinc/74/42/73/571744273.db2.gz NCWKSRYEVDRMAJ-UHFFFAOYSA-N 0 0 185.252 0.634 10 0 ACAERN C/C=C/COC[C@](C)(O)C(=O)OC 70713280 571744291 /nfs/dbraw/zinc/74/42/91/571744291.db2.gz SQBCGAQAXJFCLX-MOVJSRMASA-N 0 0 188.223 0.503 10 0 ACAERN C[NH2+]Cc1cnc(OC)cc1OC 214300614 571744293 /nfs/dbraw/zinc/74/42/93/571744293.db2.gz HIQGRLKEFBTKDZ-UHFFFAOYSA-N 0 0 182.223 0.818 10 0 ACAERN C/C=C\CCCO[C@H](O)C(=O)OC 214293542 571744387 /nfs/dbraw/zinc/74/43/87/571744387.db2.gz AGZRNGISGLSWEO-TYRPZCRBSA-N 0 0 188.223 0.851 10 0 ACAERN C/C=C/COC[C@@](C)(O)C(=O)OC 70713281 571744397 /nfs/dbraw/zinc/74/43/97/571744397.db2.gz SQBCGAQAXJFCLX-XNPJLODASA-N 0 0 188.223 0.503 10 0 ACAERN CN(C)c1nc(N)c2c(ncn2C)n1 986923 571744423 /nfs/dbraw/zinc/74/44/23/571744423.db2.gz WFRZPZWPNUBDAF-UHFFFAOYSA-N 0 0 192.226 0.012 10 0 ACAERN CCC[N@H+](CC)C[C@@](C)(O)C(=O)[O-] 70714155 571744428 /nfs/dbraw/zinc/74/44/28/571744428.db2.gz ILMPCLMKUSIXRN-SECBINFHSA-N 0 0 189.255 0.554 10 0 ACAERN OCCC[C@@H]1CCO[C@@H]1O 204990971 571744567 /nfs/dbraw/zinc/74/45/67/571744567.db2.gz ISNJQAIEJDIOEK-RQJHMYQMSA-N 0 0 146.186 0.114 10 0 ACAERN C[NH2+]CC(=O)c1cn(C(C)C)nn1 214304472 571744569 /nfs/dbraw/zinc/74/45/69/571744569.db2.gz CHWLDADJAJIGAE-UHFFFAOYSA-N 0 0 182.227 0.261 10 0 ACAERN CCSC[C@@](C)(O)C(=O)OC 70713421 571744593 /nfs/dbraw/zinc/74/45/93/571744593.db2.gz IEFKYVXVRJWQLL-SSDOTTSWSA-N 0 0 178.253 0.664 10 0 ACAERN CC(C)C[C@H](CO)n1cnc(N)n1 393420704 571744639 /nfs/dbraw/zinc/74/46/39/571744639.db2.gz JFGGHQOIVVYNGP-SSDOTTSWSA-N 0 0 184.243 0.270 10 0 ACAERN CC[N@H+](C[C@@](C)(O)C(=O)[O-])C(C)C 70714143 571744653 /nfs/dbraw/zinc/74/46/53/571744653.db2.gz GCMQKZSUGJOMHM-SECBINFHSA-N 0 0 189.255 0.552 10 0 ACAERN COC(=O)[C@](C)(O)COCC1CC1 70713128 571744699 /nfs/dbraw/zinc/74/46/99/571744699.db2.gz XQTFZDVORTUKAN-SECBINFHSA-N 0 0 188.223 0.337 10 0 ACAERN COc1ccc(C)nc1[C@@H](O)C[NH3+] 214301639 571744724 /nfs/dbraw/zinc/74/47/24/571744724.db2.gz NORMOGPHXNXURK-ZETCQYMHSA-N 0 0 182.223 0.391 10 0 ACAERN COC(=O)[C@](C)(O)Cn1ccc(C)n1 70713969 571744763 /nfs/dbraw/zinc/74/47/63/571744763.db2.gz MFPZSEDWCINFMG-SECBINFHSA-N 0 0 198.222 0.116 10 0 ACAERN COC(=O)[C@@](C)(O)Cn1ccnc1C 70713706 571744801 /nfs/dbraw/zinc/74/48/01/571744801.db2.gz UHQVUTCDQZJHFH-VIFPVBQESA-N 0 0 198.222 0.116 10 0 ACAERN CCC[N@H+](CC)C[C@](C)(O)C(=O)[O-] 70714154 571744847 /nfs/dbraw/zinc/74/48/47/571744847.db2.gz ILMPCLMKUSIXRN-VIFPVBQESA-N 0 0 189.255 0.554 10 0 ACAERN COC(=O)[C@](C)(O)Cn1nccc1C 70713973 571744852 /nfs/dbraw/zinc/74/48/52/571744852.db2.gz GEXFSZFRWUUBFE-SECBINFHSA-N 0 0 198.222 0.116 10 0 ACAERN CC[N@H+](C[C@](C)(O)C(=O)[O-])C(C)C 70714142 571744859 /nfs/dbraw/zinc/74/48/59/571744859.db2.gz GCMQKZSUGJOMHM-VIFPVBQESA-N 0 0 189.255 0.552 10 0 ACAERN COC(=O)[C@@](C)(O)COCC1CC1 70713129 571744883 /nfs/dbraw/zinc/74/48/83/571744883.db2.gz XQTFZDVORTUKAN-VIFPVBQESA-N 0 0 188.223 0.337 10 0 ACAERN CC[N@H+](C[C@](C)(O)C(=O)[O-])C1CC1 70714134 571744909 /nfs/dbraw/zinc/74/49/09/571744909.db2.gz WHQYOAYWPQCQQR-VIFPVBQESA-N 0 0 187.239 0.306 10 0 ACAERN CNC(=O)CNc1ccc(F)cc1N 37224889 571744945 /nfs/dbraw/zinc/74/49/45/571744945.db2.gz BSZRGNKBKPRBTF-UHFFFAOYSA-N 0 0 197.213 0.566 10 0 ACAERN COC(=O)[C@](C)(O)COC(C)C 70713093 571745058 /nfs/dbraw/zinc/74/50/58/571745058.db2.gz QWUXPXKUDILNPK-MRVPVSSYSA-N 0 0 176.212 0.335 10 0 ACAERN CC(C)[N@H+](C)C[C@](C)(O)C(=O)[O-] 70714058 571745062 /nfs/dbraw/zinc/74/50/62/571745062.db2.gz ZTYYRDDMJMJXRV-QMMMGPOBSA-N 0 0 175.228 0.162 10 0 ACAERN OCCC[C@H]1CCO[C@@H]1O 204991007 571745107 /nfs/dbraw/zinc/74/51/07/571745107.db2.gz ISNJQAIEJDIOEK-BQBZGAKWSA-N 0 0 146.186 0.114 10 0 ACAERN CCOC(=O)[C@@]1(NC)CC[C@H](O)C1 141174508 571745178 /nfs/dbraw/zinc/74/51/78/571745178.db2.gz YTUSVZFFMZFCCY-IONNQARKSA-N 0 0 187.239 0.053 10 0 ACAERN CCCCOC[C@@](C)(O)C(=O)OC 70713223 571745179 /nfs/dbraw/zinc/74/51/79/571745179.db2.gz HVHJBNCIAGYEHF-SECBINFHSA-N 0 0 190.239 0.727 10 0 ACAERN C[NH2+]CC(=O)c1n[nH]nc1C(C)C 214304320 571745203 /nfs/dbraw/zinc/74/52/03/571745203.db2.gz YHELTJKSJHLHLH-UHFFFAOYSA-N 0 0 182.227 0.330 10 0 ACAERN C/C=C\CCCO[C@@H](O)C(=O)OC 214293609 571745213 /nfs/dbraw/zinc/74/52/13/571745213.db2.gz AGZRNGISGLSWEO-ZBJFTSOASA-N 0 0 188.223 0.851 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+]CCOC(F)F 398200848 571745673 /nfs/dbraw/zinc/74/56/73/571745673.db2.gz CCWLNYYRPKNDEL-RXMQYKEDSA-N 0 0 197.181 0.678 10 0 ACAERN Cc1noc([C@@H]2C[NH2+]CCO2)c1C 214300782 571745394 /nfs/dbraw/zinc/74/53/94/571745394.db2.gz KTVGLTHBNFCDQU-QMMMGPOBSA-N 0 0 182.223 0.952 10 0 ACAERN CCCCOC[C@](C)(O)C(=O)OC 70713222 571745409 /nfs/dbraw/zinc/74/54/09/571745409.db2.gz HVHJBNCIAGYEHF-VIFPVBQESA-N 0 0 190.239 0.727 10 0 ACAERN COc1ccc(C)nc1[C@H](O)C[NH3+] 214301575 571745410 /nfs/dbraw/zinc/74/54/10/571745410.db2.gz NORMOGPHXNXURK-SSDOTTSWSA-N 0 0 182.223 0.391 10 0 ACAERN CC(=O)[C@@H]1OC(=O)N[C@H]1C(C)C 204975490 571745415 /nfs/dbraw/zinc/74/54/15/571745415.db2.gz DKPDKFZGXAWUAZ-BQBZGAKWSA-N 0 0 171.196 0.708 10 0 ACAERN CNCc1nnc(NC[C@@H]2C[C@H]2C)o1 234421250 571745459 /nfs/dbraw/zinc/74/54/59/571745459.db2.gz UZSKUCDOLDHGHX-RQJHMYQMSA-N 0 0 196.254 0.857 10 0 ACAERN COC(=O)[C@](C)(O)Cn1cc(C)cn1 70713821 571745474 /nfs/dbraw/zinc/74/54/74/571745474.db2.gz BQJZETFGDIUFNH-SECBINFHSA-N 0 0 198.222 0.116 10 0 ACAERN CC(C)[N@H+](C)C[C@@](C)(O)C(=O)[O-] 70714059 571745495 /nfs/dbraw/zinc/74/54/95/571745495.db2.gz ZTYYRDDMJMJXRV-MRVPVSSYSA-N 0 0 175.228 0.162 10 0 ACAERN CC(=O)CSCC[C@H]([NH3+])C(=O)[O-] 13544818 571745504 /nfs/dbraw/zinc/74/55/04/571745504.db2.gz WVHJPZOLHRAFJR-LURJTMIESA-N 0 0 191.252 0.111 10 0 ACAERN COC(=O)[C@@](C)(O)Cn1ccc(C)n1 70713968 571745537 /nfs/dbraw/zinc/74/55/37/571745537.db2.gz MFPZSEDWCINFMG-VIFPVBQESA-N 0 0 198.222 0.116 10 0 ACAERN COC(=O)[C@](C)(O)COCC(C)C 70713091 571745587 /nfs/dbraw/zinc/74/55/87/571745587.db2.gz NSDULPLSMPVQDX-SECBINFHSA-N 0 0 190.239 0.583 10 0 ACAERN COc1cnc(C(C)=O)nc1OC 214293530 571745597 /nfs/dbraw/zinc/74/55/97/571745597.db2.gz XKHKCHWRIBDYPV-UHFFFAOYSA-N 0 0 182.179 0.696 10 0 ACAERN COC(=O)N(CC(N)=S)C(C)C 70715412 571745603 /nfs/dbraw/zinc/74/56/03/571745603.db2.gz XJFZCMBZIMAEJI-UHFFFAOYSA-N 0 0 190.268 0.749 10 0 ACAERN COC(=O)[C@@](C)(O)Cn1cc(C)cn1 70713820 571745921 /nfs/dbraw/zinc/74/59/21/571745921.db2.gz BQJZETFGDIUFNH-VIFPVBQESA-N 0 0 198.222 0.116 10 0 ACAERN CCn1nnc(C(=O)C[NH2+]C)c1C 214304398 571746019 /nfs/dbraw/zinc/74/60/19/571746019.db2.gz ZLHIEOCEBDHOIP-UHFFFAOYSA-N 0 0 182.227 0.009 10 0 ACAERN COC(=O)[C@](C)(O)COC1CCC1 70713276 571746068 /nfs/dbraw/zinc/74/60/68/571746068.db2.gz FRVJBZAAHAFYLT-SECBINFHSA-N 0 0 188.223 0.480 10 0 ACAERN COc1ccc(C)nc1[C@H]([NH3+])CO 214301441 571746100 /nfs/dbraw/zinc/74/61/00/571746100.db2.gz CPZMOOWQURFODX-SSDOTTSWSA-N 0 0 182.223 0.391 10 0 ACAERN COC(=O)[C@](C)(O)COC(C)(C)C 70713147 571746112 /nfs/dbraw/zinc/74/61/12/571746112.db2.gz WVEKDPZDLAMAND-SECBINFHSA-N 0 0 190.239 0.726 10 0 ACAERN CC(C)C[C@@H](CO)n1cnc(N)n1 393420705 571746126 /nfs/dbraw/zinc/74/61/26/571746126.db2.gz JFGGHQOIVVYNGP-ZETCQYMHSA-N 0 0 184.243 0.270 10 0 ACAERN CCCOC[C@](C)(O)C(=O)OC 70713218 571746148 /nfs/dbraw/zinc/74/61/48/571746148.db2.gz TWOOLFOIFBEZAG-QMMMGPOBSA-N 0 0 176.212 0.337 10 0 ACAERN [O-][n+]1ncccc1Cl 967368 571746178 /nfs/dbraw/zinc/74/61/78/571746178.db2.gz VEIZKTHGVDOUAI-UHFFFAOYSA-N 0 0 130.534 0.368 10 0 ACAERN C[C@H](CCCO)Cn1cnc(N)n1 387501791 571746225 /nfs/dbraw/zinc/74/62/25/571746225.db2.gz GHJPKAWDMTYGLR-SSDOTTSWSA-N 0 0 184.243 0.099 10 0 ACAERN O=C([O-])[C@H]1C[NH+]=C(C2CCCC2)N1 214302409 571746227 /nfs/dbraw/zinc/74/62/27/571746227.db2.gz VZSAYRKQSQEQIY-SSDOTTSWSA-N 0 0 182.223 0.632 10 0 ACAERN COC(=O)[C@@](C)(O)COC(C)C 70713092 571746258 /nfs/dbraw/zinc/74/62/58/571746258.db2.gz QWUXPXKUDILNPK-QMMMGPOBSA-N 0 0 176.212 0.335 10 0 ACAERN CC[C@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 13559058 571746330 /nfs/dbraw/zinc/74/63/30/571746330.db2.gz XHWKNGLLYBNSBG-YUMQZZPRSA-N 0 0 198.266 0.509 10 0 ACAERN CCOC(=O)[C@]1(NC)CC[C@H](O)C1 141174380 571746335 /nfs/dbraw/zinc/74/63/35/571746335.db2.gz YTUSVZFFMZFCCY-CBAPKCEASA-N 0 0 187.239 0.053 10 0 ACAERN CCc1nn[nH]c1[C@H]1COCCN1 214304109 571746611 /nfs/dbraw/zinc/74/66/11/571746611.db2.gz APCREAJQEPWJMT-SSDOTTSWSA-N 0 0 182.227 0.028 10 0 ACAERN CC(=O)Cc1nnn(CC(C)C)n1 214305674 571746624 /nfs/dbraw/zinc/74/66/24/571746624.db2.gz SALKRHFZQYAAMQ-UHFFFAOYSA-N 0 0 182.227 0.461 10 0 ACAERN COc1ccc(C)nc1[C@@H]([NH3+])CO 214301501 571746746 /nfs/dbraw/zinc/74/67/46/571746746.db2.gz CPZMOOWQURFODX-ZETCQYMHSA-N 0 0 182.223 0.391 10 0 ACAERN C[C@H]1CC(=NN[C@H](C)CO)[C@H]1C 393418035 571746749 /nfs/dbraw/zinc/74/67/49/571746749.db2.gz BPRXINDZZVMCHJ-RNJXMRFFSA-N 0 0 170.256 0.989 10 0 ACAERN CC1(C2([NH2+]CC(=O)[O-])CC2)CC1 398191422 571746758 /nfs/dbraw/zinc/74/67/58/571746758.db2.gz WTOOFWAKKCXQKT-UHFFFAOYSA-N 0 0 169.224 0.993 10 0 ACAERN CNCc1nnc(NC[C@H]2C[C@@H]2C)o1 234421900 571746831 /nfs/dbraw/zinc/74/68/31/571746831.db2.gz UZSKUCDOLDHGHX-NKWVEPMBSA-N 0 0 196.254 0.857 10 0 ACAERN COc1cc(OCCO)ccc1O 13547513 571746848 /nfs/dbraw/zinc/74/68/48/571746848.db2.gz QXXNILGBMPKWKT-UHFFFAOYSA-N 0 0 184.191 0.772 10 0 ACAERN CNCc1nnc(NC[C@@H]2C[C@@H]2C)o1 234421224 571746918 /nfs/dbraw/zinc/74/69/18/571746918.db2.gz UZSKUCDOLDHGHX-BQBZGAKWSA-N 0 0 196.254 0.857 10 0 ACAERN CNCc1nnc(NC[C@H]2C[C@H]2C)o1 234421930 571747035 /nfs/dbraw/zinc/74/70/35/571747035.db2.gz UZSKUCDOLDHGHX-RNFRBKRXSA-N 0 0 196.254 0.857 10 0 ACAERN COC/C=C\C[C@@H]1CCO[C@@H]1O 140831551 571747044 /nfs/dbraw/zinc/74/70/44/571747044.db2.gz NABIIRAKZZXBKZ-HVSMVGKISA-N 0 0 172.224 0.934 10 0 ACAERN C[C@H]1CC(=NN[C@H](C)CO)[C@@H]1C 393418038 571747118 /nfs/dbraw/zinc/74/71/18/571747118.db2.gz BPRXINDZZVMCHJ-XLPZGREQSA-N 0 0 170.256 0.989 10 0 ACAERN CCn1nccc1[C@@H](C[NH3+])C(=O)[O-] 214330692 571747257 /nfs/dbraw/zinc/74/72/57/571747257.db2.gz HXCUUQGAPKPUEE-ZCFIWIBFSA-N 0 0 183.211 0.030 10 0 ACAERN OCCC[C@@H]1CCO[C@H]1O 204990988 571747440 /nfs/dbraw/zinc/74/74/40/571747440.db2.gz ISNJQAIEJDIOEK-RNFRBKRXSA-N 0 0 146.186 0.114 10 0 ACAERN C[C@H](O)[C@@]12CCO[C@@](C)(C1)OC2 138815985 571747480 /nfs/dbraw/zinc/74/74/80/571747480.db2.gz CZQFDXMHZBQKSC-YIZRAAEISA-N 0 0 172.224 0.910 10 0 ACAERN CC(C)(CO)CCCNC=O 393421473 571747512 /nfs/dbraw/zinc/74/75/12/571747512.db2.gz VPOOYUQYZLNEOI-UHFFFAOYSA-N 0 0 159.229 0.531 10 0 ACAERN C=CC(=O)N[C@@H](O)c1ccncc1 138812263 571747524 /nfs/dbraw/zinc/74/75/24/571747524.db2.gz LLNOQWPMBGLIGN-VIFPVBQESA-N 0 0 178.191 0.375 10 0 ACAERN C=C=C[C@H]([NH3+])/C=C\C(=O)[O-] 140900598 571747598 /nfs/dbraw/zinc/74/75/98/571747598.db2.gz OAUFUFAXIHYBAA-XSIKTDMUSA-N 0 0 139.154 0.296 10 0 ACAERN C[C@H](O)[C@H](O)C[C@@H]1CCCO1 141077726 571747622 /nfs/dbraw/zinc/74/76/22/571747622.db2.gz PRASJQIZRUFRTI-BIIVOSGPSA-N 0 0 160.213 0.297 10 0 ACAERN C[C@@H]1C(=NN[C@H](C)CO)C[C@H]1C 393418034 571747777 /nfs/dbraw/zinc/74/77/77/571747777.db2.gz BPRXINDZZVMCHJ-PRJMDXOYSA-N 0 0 170.256 0.989 10 0 ACAERN C[C@H](O)[C@@H](O)C[C@@H]1CCCO1 141077341 571747786 /nfs/dbraw/zinc/74/77/86/571747786.db2.gz PRASJQIZRUFRTI-FXQIFTODSA-N 0 0 160.213 0.297 10 0 ACAERN CCn1nccc1[C@H](C[NH3+])C(=O)[O-] 214330753 571747937 /nfs/dbraw/zinc/74/79/37/571747937.db2.gz HXCUUQGAPKPUEE-LURJTMIESA-N 0 0 183.211 0.030 10 0 ACAERN CC(=O)[C@H]1OC(=O)N[C@H]1C(C)C 204975512 571748091 /nfs/dbraw/zinc/74/80/91/571748091.db2.gz DKPDKFZGXAWUAZ-NKWVEPMBSA-N 0 0 171.196 0.708 10 0 ACAERN C[C@H](CO)[C@@H]1CC[C@@H](CO)O1 138805985 571748244 /nfs/dbraw/zinc/74/82/44/571748244.db2.gz XLEJIFCZGZYQNQ-CSMHCCOUSA-N 0 0 160.213 0.155 10 0 ACAERN COC(=O)/C=C\NCCOC(F)F 398208335 571748256 /nfs/dbraw/zinc/74/82/56/571748256.db2.gz GUKVLBUKETXAQE-IHWYPQMZSA-N 0 0 195.165 0.502 10 0 ACAERN CCCC(=O)OCCOC(N)=O 140997566 571748328 /nfs/dbraw/zinc/74/83/28/571748328.db2.gz JHVJLPSTDKTBHM-UHFFFAOYSA-N 0 0 175.184 0.425 10 0 ACAERN O=[S@@]([O-])c1ccc2c(c1)C[NH2+]C2 214345124 571748471 /nfs/dbraw/zinc/74/84/71/571748471.db2.gz DIWRAUPNMBWRMF-UHFFFAOYSA-N 0 0 183.232 0.870 10 0 ACAERN CNc1nc(N)nc(N)c1N=O 25492550 571748828 /nfs/dbraw/zinc/74/88/28/571748828.db2.gz QRPSLDARDGQGFH-UHFFFAOYSA-N 0 0 168.160 0.081 10 0 ACAERN Cc1nc(N(C)C)nc(N(C)C)n1 25488982 571748876 /nfs/dbraw/zinc/74/88/76/571748876.db2.gz TXVBLXNYSRTDFX-UHFFFAOYSA-N 0 0 181.243 0.312 10 0 ACAERN Cc1nc(N)c2sc(N)nc2n1 25492333 571748938 /nfs/dbraw/zinc/74/89/38/571748938.db2.gz QANOKFSTUJYBKL-UHFFFAOYSA-N 0 0 181.224 0.559 10 0 ACAERN Cc1nc(C)c(CO)c(N)n1 25491721 571749302 /nfs/dbraw/zinc/74/93/02/571749302.db2.gz WFZGCMLEKNPVNZ-UHFFFAOYSA-N 0 0 153.185 0.168 10 0 ACAERN Nc1ccc(CO)c(N)c1 25503677 571749362 /nfs/dbraw/zinc/74/93/62/571749362.db2.gz FADNCTVVKDWKIX-UHFFFAOYSA-N 0 0 138.170 0.343 10 0 ACAERN C=CC(=O)N[C@H](O)c1ccncc1 138812168 571749388 /nfs/dbraw/zinc/74/93/88/571749388.db2.gz LLNOQWPMBGLIGN-SECBINFHSA-N 0 0 178.191 0.375 10 0 ACAERN CC(=O)S[C@H]1CC(=O)N[C@@H]1C 138804188 571749484 /nfs/dbraw/zinc/74/94/84/571749484.db2.gz GHRIFCMLBRYIPQ-XINAWCOVSA-N 0 0 173.237 0.543 10 0 ACAERN Cc1nc(N)c(N=O)c(N)n1 25491591 571749515 /nfs/dbraw/zinc/74/95/15/571749515.db2.gz QZSZXNHMWWTWLJ-UHFFFAOYSA-N 0 0 153.145 0.347 10 0 ACAERN CN(C)c1nc(N)nc(N)c1N=O 25492554 571749606 /nfs/dbraw/zinc/74/96/06/571749606.db2.gz ZGNMUJHFNBRNEP-UHFFFAOYSA-N 0 0 182.187 0.105 10 0 ACAERN COC(=O)COC(C)(C)OC 38220372 571749612 /nfs/dbraw/zinc/74/96/12/571749612.db2.gz LUBZAOUKHVCLRT-UHFFFAOYSA-N 0 0 162.185 0.559 10 0 ACAERN CCOc1cc(N(C)C)nc(N)n1 25491670 571749685 /nfs/dbraw/zinc/74/96/85/571749685.db2.gz KRJDYLYVTSBYQJ-UHFFFAOYSA-N 0 0 182.227 0.524 10 0 ACAERN CNCc1ncc(OC)c(OC)n1 214329225 571749718 /nfs/dbraw/zinc/74/97/18/571749718.db2.gz XEMBLHBRHTXDQC-UHFFFAOYSA-N 0 0 183.211 0.213 10 0 ACAERN CC(C)[C@H](O)/C=C/CO 205048488 571754522 /nfs/dbraw/zinc/75/45/22/571754522.db2.gz GRCXFGPPSMQEEI-KGGZQZJCSA-N 0 0 130.187 0.552 10 0 ACAERN Cc1c(Cl)c(=O)n(C)c(=O)n1C 25492266 571749792 /nfs/dbraw/zinc/74/97/92/571749792.db2.gz VYAMDOIJTLLXFE-UHFFFAOYSA-N 0 0 188.614 0.046 10 0 ACAERN Cc1[nH]c(=S)[nH]c(=O)c1N 25492168 571749845 /nfs/dbraw/zinc/74/98/45/571749845.db2.gz TUKCQZKLVXAOTE-UHFFFAOYSA-N 0 0 157.198 0.323 10 0 ACAERN COc1nn2c(N)cc(C)nc2c1N 205035282 571749882 /nfs/dbraw/zinc/74/98/82/571749882.db2.gz MJLGSEBHAIJXJK-UHFFFAOYSA-N 0 0 193.210 0.211 10 0 ACAERN CN(C)c1nc(Cl)cc(=O)[nH]1 25492114 571749887 /nfs/dbraw/zinc/74/98/87/571749887.db2.gz XFUSOCHHDLYPEX-UHFFFAOYSA-N 0 0 173.603 0.489 10 0 ACAERN CC(C)NN1CCC1 141136784 571750023 /nfs/dbraw/zinc/75/00/23/571750023.db2.gz VOLRIGUOLIDUHK-UHFFFAOYSA-N 0 0 114.192 0.605 10 0 ACAERN NC(=S)NNCc1ccc(O)cc1 25502971 571750086 /nfs/dbraw/zinc/75/00/86/571750086.db2.gz UVCAKNGOOHLULB-UHFFFAOYSA-N 0 0 197.263 0.230 10 0 ACAERN C[C@]1(CO)C(=O)CCC[C@H]1O 205030957 571750123 /nfs/dbraw/zinc/75/01/23/571750123.db2.gz MZJAXFLVDYQGDP-HTRCEHHLSA-N 0 0 158.197 0.099 10 0 ACAERN C[C@@]1(CO)C(=O)CCC[C@H]1O 205030937 571750128 /nfs/dbraw/zinc/75/01/28/571750128.db2.gz MZJAXFLVDYQGDP-SVRRBLITSA-N 0 0 158.197 0.099 10 0 ACAERN CCCC[P@@](=O)([O-])CC(=O)C[NH3+] 13890336 571750198 /nfs/dbraw/zinc/75/01/98/571750198.db2.gz MWYPZOYBCYPALN-UHFFFAOYSA-N 0 0 193.183 0.585 10 0 ACAERN O=C([O-])/C=C\C[NH2+]CCC1(O)CCC1 398216845 571751140 /nfs/dbraw/zinc/75/11/40/571751140.db2.gz LZWNMSHLZPGJAC-IWQZZHSRSA-N 0 0 199.250 0.522 10 0 ACAERN CC(=O)Nc1ncc(C(C)=O)c(C)n1 25501056 571750283 /nfs/dbraw/zinc/75/02/83/571750283.db2.gz BKGOWWTWJYBCKO-UHFFFAOYSA-N 0 0 193.206 0.946 10 0 ACAERN CCc1c(OC)nc(N)nc1OC 25491706 571750313 /nfs/dbraw/zinc/75/03/13/571750313.db2.gz WJUMOAPVZYHKEX-UHFFFAOYSA-N 0 0 183.211 0.638 10 0 ACAERN O=C1CC[C@@H]2COCO[C@@H]12 25877613 571758261 /nfs/dbraw/zinc/75/82/61/571758261.db2.gz IABLDRQKPNNHSD-IYSWYEEDSA-N 0 0 142.154 0.338 10 0 ACAERN CC[C@@H](C)Oc1nc[nH]c(=O)c1N 233860134 571750403 /nfs/dbraw/zinc/75/04/03/571750403.db2.gz UOJXYVUWDWOVEP-RXMQYKEDSA-N 0 0 183.211 0.529 10 0 ACAERN Cc1cnoc1[C@H]([NH3+])CCC(=O)[O-] 214367989 571750404 /nfs/dbraw/zinc/75/04/04/571750404.db2.gz BEWNSBOIPAEHID-ZCFIWIBFSA-N 0 0 184.195 0.848 10 0 ACAERN CC[C@@H](C)NC(=O)c1c[nH]ccc1=O 233857507 571750483 /nfs/dbraw/zinc/75/04/83/571750483.db2.gz CNAYDZVZLUOGAJ-SSDOTTSWSA-N 0 0 194.234 0.903 10 0 ACAERN CO[C@H]1CC=CCC1=O 138829898 571750501 /nfs/dbraw/zinc/75/05/01/571750501.db2.gz ILRMYTFTUJGXBE-ZETCQYMHSA-N 0 0 126.155 0.921 10 0 ACAERN CN(C)c1nc(N)[nH]c(=O)c1N=O 25492907 571750547 /nfs/dbraw/zinc/75/05/47/571750547.db2.gz FFLUCNCFYHJBOX-UHFFFAOYSA-N 0 0 183.171 0.228 10 0 ACAERN NC(=O)n1cc2c(n1)CCCC2 25490970 571750603 /nfs/dbraw/zinc/75/06/03/571750603.db2.gz PQMBNORIXBFNKK-UHFFFAOYSA-N 0 0 165.196 0.689 10 0 ACAERN OC[C@H](O)CNc1ccc(O)cc1 25490426 571750606 /nfs/dbraw/zinc/75/06/06/571750606.db2.gz WECUKSDHUPVXIU-SECBINFHSA-N 0 0 183.207 0.157 10 0 ACAERN C[C@@H]1C[C@H]1C[NH2+]C/C=C/C(=O)[O-] 235302838 571750690 /nfs/dbraw/zinc/75/06/90/571750690.db2.gz CVCQFFOSDVNFIQ-TZIBCRCASA-N 0 0 169.224 0.873 10 0 ACAERN CCSc1nc(N)c(N)c(=O)[nH]1 25492182 571750807 /nfs/dbraw/zinc/75/08/07/571750807.db2.gz WAMIWMFIDWWKSP-UHFFFAOYSA-N 0 0 186.240 0.046 10 0 ACAERN Cc1noc([C@H](C[NH3+])C(=O)[O-])c1C 214367766 571750837 /nfs/dbraw/zinc/75/08/37/571750837.db2.gz DZMGGIDEZBOASW-LURJTMIESA-N 0 0 184.195 0.418 10 0 ACAERN COc1ccnc2c(N)c(C)nn12 205026114 571750760 /nfs/dbraw/zinc/75/07/60/571750760.db2.gz KWGVEJSWAIQODG-UHFFFAOYSA-N 0 0 178.195 0.629 10 0 ACAERN CC(C)/C=C\C(=O)OCCO 141192467 571750861 /nfs/dbraw/zinc/75/08/61/571750861.db2.gz VHGQIFWKRYLVTM-ARJAWSKDSA-N 0 0 158.197 0.734 10 0 ACAERN CC(=O)Nc1nc(C)cc(=O)n1C 25491894 571750902 /nfs/dbraw/zinc/75/09/02/571750902.db2.gz UBCPLWJHAZDIBB-UHFFFAOYSA-N 0 0 181.195 0.047 10 0 ACAERN OC[C@@H](O)CNc1ccc(O)cc1 25490422 571751741 /nfs/dbraw/zinc/75/17/41/571751741.db2.gz WECUKSDHUPVXIU-VIFPVBQESA-N 0 0 183.207 0.157 10 0 ACAERN CN(CC(N)=O)CC(C)(F)F 17409118 571761787 /nfs/dbraw/zinc/76/17/87/571761787.db2.gz WBBBVAYXJANGBJ-UHFFFAOYSA-N 0 0 166.171 0.059 10 0 ACAERN [NH3+]C[C@@H](Cc1nc(=O)o[n-]1)C1CCC1 13913697 571750913 /nfs/dbraw/zinc/75/09/13/571750913.db2.gz JWZXDDFXQWIDHK-SSDOTTSWSA-N 0 0 197.238 0.693 10 0 ACAERN [NH3+]C1(c2ncc(C(=O)[O-])s2)CC1 214377513 571750928 /nfs/dbraw/zinc/75/09/28/571750928.db2.gz WFZOCJSQVMRDMN-UHFFFAOYSA-N 0 0 184.220 0.789 10 0 ACAERN COc1c(C)c(C)nc2c(N)cnn12 205054265 571750998 /nfs/dbraw/zinc/75/09/98/571750998.db2.gz XUIFKBKHONSXBG-UHFFFAOYSA-N 0 0 192.222 0.937 10 0 ACAERN C/C=C/C(=O)NC[C@]12COC[C@H]1C2 689339469 571751002 /nfs/dbraw/zinc/75/10/02/571751002.db2.gz BWVIYHFNDKVGIY-QTIBKXMGSA-N 0 0 181.235 0.715 10 0 ACAERN OCc1cncn1CCOC(F)F 398218622 571751055 /nfs/dbraw/zinc/75/10/55/571751055.db2.gz MOFJEONCZKMEMW-UHFFFAOYSA-N 0 0 192.165 0.615 10 0 ACAERN Nc1ccc(-n2ccnn2)cc1O 250082026 571751103 /nfs/dbraw/zinc/75/11/03/571751103.db2.gz PLTXJZAGQQGHMG-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN COC(CCOC[C@H](C)O)OC 38266018 571751130 /nfs/dbraw/zinc/75/11/30/571751130.db2.gz BMVGFTLJBZMDPP-ZETCQYMHSA-N 0 0 178.228 0.393 10 0 ACAERN C[C@@H]1CCn2nc(C(N)=O)c(N)c2C1 138840120 571751013 /nfs/dbraw/zinc/75/10/13/571751013.db2.gz BQUOSOOKDBHSOM-RXMQYKEDSA-N 0 0 194.238 0.147 10 0 ACAERN Cc1noc([C@@H]([NH3+])CC(=O)[O-])c1C 214368174 571751027 /nfs/dbraw/zinc/75/10/27/571751027.db2.gz VHIREACGFNRHQQ-LURJTMIESA-N 0 0 184.195 0.766 10 0 ACAERN CCc1c(N)nc(=O)[nH]c1C 25491691 571751230 /nfs/dbraw/zinc/75/12/30/571751230.db2.gz GJRBHNYRBJYYME-UHFFFAOYSA-N 0 0 153.185 0.223 10 0 ACAERN COC(=O)CCC/C=C/CO 38220338 571751233 /nfs/dbraw/zinc/75/12/33/571751233.db2.gz XPKQXJRFMMKWAZ-HWKANZROSA-N 0 0 158.197 0.878 10 0 ACAERN CSc1nc(NC(C)=O)cc(=O)[nH]1 25492844 571751250 /nfs/dbraw/zinc/75/12/50/571751250.db2.gz LOHHBUGWTHUEQO-UHFFFAOYSA-N 0 0 199.235 0.863 10 0 ACAERN CCn1c(C)cc(=O)nc1N 25491921 571751262 /nfs/dbraw/zinc/75/12/62/571751262.db2.gz QKLMQCJMAGMIRZ-UHFFFAOYSA-N 0 0 153.185 0.154 10 0 ACAERN Cc1nc(N)nc2nc(N)sc12 25492329 571751279 /nfs/dbraw/zinc/75/12/79/571751279.db2.gz BEIXIPSWFOBDAX-UHFFFAOYSA-N 0 0 181.224 0.559 10 0 ACAERN Nc1c[nH]c(=S)[nH]c1=S 25492025 571751291 /nfs/dbraw/zinc/75/12/91/571751291.db2.gz DRNPXVXNNBCQQO-UHFFFAOYSA-N 0 0 159.239 0.636 10 0 ACAERN CC(C)C[C@H](C[NH3+])Cc1nc(=O)o[n-]1 13913690 571751327 /nfs/dbraw/zinc/75/13/27/571751327.db2.gz DIQJIIBMCAOLGS-ZETCQYMHSA-N 0 0 199.254 0.939 10 0 ACAERN [NH3+]C[C@@H](CC(=O)[O-])CC1CC1 13912236 571751365 /nfs/dbraw/zinc/75/13/65/571751365.db2.gz NYEHEXRXCJPTOT-SSDOTTSWSA-N 0 0 157.213 0.836 10 0 ACAERN COc1nn2cccnc2c1N 205006444 571751427 /nfs/dbraw/zinc/75/14/27/571751427.db2.gz YSURCKPRNAPKQH-UHFFFAOYSA-N 0 0 164.168 0.320 10 0 ACAERN Cc1c(CN(C)O)nnn1C(C)C 214388283 571751643 /nfs/dbraw/zinc/75/16/43/571751643.db2.gz HISLVYGHOCFHLF-UHFFFAOYSA-N 0 0 184.243 0.988 10 0 ACAERN O=C1N(CCCO)CCN1C1CC1 214378769 571751539 /nfs/dbraw/zinc/75/15/39/571751539.db2.gz PWAXQHRVNQZSKC-UHFFFAOYSA-N 0 0 184.239 0.269 10 0 ACAERN CC(=O)Nc1c(C)nc(N)nc1C 25491108 571751547 /nfs/dbraw/zinc/75/15/47/571751547.db2.gz YYUZRFMMXQYCAK-UHFFFAOYSA-N 0 0 180.211 0.634 10 0 ACAERN Cc1cnoc1[C@@H]([NH3+])CCC(=O)[O-] 214368043 571751560 /nfs/dbraw/zinc/75/15/60/571751560.db2.gz BEWNSBOIPAEHID-LURJTMIESA-N 0 0 184.195 0.848 10 0 ACAERN CC(C)c1nn[nH]c1[C@@H]([NH3+])C(=O)[O-] 214372655 571751594 /nfs/dbraw/zinc/75/15/94/571751594.db2.gz NCVGRHLLSSIYDB-SCSAIBSYSA-N 0 0 184.199 0.013 10 0 ACAERN Nc1cc(-n2nccn2)ccc1O 250078298 571751624 /nfs/dbraw/zinc/75/16/24/571751624.db2.gz MPTFJEKHYPUIFF-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN OCCc1ccc(-n2cncn2)cc1 141206994 571751651 /nfs/dbraw/zinc/75/16/51/571751651.db2.gz KQICNNZTZVPJSE-UHFFFAOYSA-N 0 0 189.218 0.802 10 0 ACAERN Nc1nc(Cl)nc(N)c1Cl 25494477 571751671 /nfs/dbraw/zinc/75/16/71/571751671.db2.gz UENWUQGHNGTUCL-UHFFFAOYSA-N 0 0 179.010 0.948 10 0 ACAERN COCC(=O)[C@H](C)C(=O)OC 38220351 571751687 /nfs/dbraw/zinc/75/16/87/571751687.db2.gz OQJGCIUEWBVLGC-YFKPBYRVSA-N 0 0 160.169 0.011 10 0 ACAERN C[C@@]1(CO)C(=O)CCC[C@@H]1O 205030972 571751700 /nfs/dbraw/zinc/75/17/00/571751700.db2.gz MZJAXFLVDYQGDP-XPUUQOCRSA-N 0 0 158.197 0.099 10 0 ACAERN C[C@H](O)C[C@@H]1C[C@@H](CCO)C(=O)O1 14451153 571754090 /nfs/dbraw/zinc/75/40/90/571754090.db2.gz FWOZSTFAXJAMFE-XLPZGREQSA-N 0 0 188.223 0.071 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+][C@@H](C(=O)[O-])C1CC1 235301786 571751879 /nfs/dbraw/zinc/75/18/79/571751879.db2.gz GEZSVHNXXGISDW-MHSYXAOVSA-N 0 0 169.224 0.848 10 0 ACAERN O=C([O-])[C@H]1[C@H]2[C@@H](c3ccco3)[NH2+]C[C@H]21 250084686 571751758 /nfs/dbraw/zinc/75/17/58/571751758.db2.gz KPDIZZXVFVZSBS-VCGXYPBASA-N 0 0 193.202 0.871 10 0 ACAERN CCn1c(N)nc(C)cc1=O 25491925 571751806 /nfs/dbraw/zinc/75/18/06/571751806.db2.gz ZBZFHKRVXVKBOU-UHFFFAOYSA-N 0 0 153.185 0.154 10 0 ACAERN CN[C@@H](C)c1nnc(N(C)C2CC2)o1 234428084 571753097 /nfs/dbraw/zinc/75/30/97/571753097.db2.gz XUVQZUXVWLBGPI-LURJTMIESA-N 0 0 196.254 0.949 10 0 ACAERN CCOc1cc(OC)nc(N)n1 25491683 571751855 /nfs/dbraw/zinc/75/18/55/571751855.db2.gz QXEYRHUOAXXIIT-UHFFFAOYSA-N 0 0 169.184 0.466 10 0 ACAERN C/C=C/[C@H](O)CC(OC)OC 207285197 571751883 /nfs/dbraw/zinc/75/18/83/571751883.db2.gz LMGZSGSYALYRIW-KPJROHGDSA-N 0 0 160.213 0.932 10 0 ACAERN C/C=C\C(=O)NC[C@]12COC[C@H]1C2 689339470 571752033 /nfs/dbraw/zinc/75/20/33/571752033.db2.gz BWVIYHFNDKVGIY-XPDWMRMNSA-N 0 0 181.235 0.715 10 0 ACAERN Cc1c(N)nc(N)nc1Cl 25491572 571752040 /nfs/dbraw/zinc/75/20/40/571752040.db2.gz WNTDWOSWIOBGFW-UHFFFAOYSA-N 0 0 158.592 0.603 10 0 ACAERN CC[C@@H](O)C[P@@](=O)([O-])CCC[NH3+] 13886430 571752147 /nfs/dbraw/zinc/75/21/47/571752147.db2.gz RUWMTCHCYQHVCB-SSDOTTSWSA-N 0 0 195.199 0.377 10 0 ACAERN CCSCC(=O)c1nnnn1C 687895676 571752175 /nfs/dbraw/zinc/75/21/75/571752175.db2.gz UXJGYKQDAXHIMJ-UHFFFAOYSA-N 0 0 186.240 0.146 10 0 ACAERN COP(OC)OCCO 138832692 571752181 /nfs/dbraw/zinc/75/21/81/571752181.db2.gz VSUAFUASMXXJOD-UHFFFAOYSA-N 0 0 154.102 0.515 10 0 ACAERN Cc1cnoc1[C@@H](C[NH3+])CC(=O)[O-] 214367909 571752210 /nfs/dbraw/zinc/75/22/10/571752210.db2.gz PSPKDHJOAQYHIO-ZCFIWIBFSA-N 0 0 184.195 0.500 10 0 ACAERN CC(C)c1c(CN(C)O)nnn1C 214388198 571752220 /nfs/dbraw/zinc/75/22/20/571752220.db2.gz MOXKWPLTMMDWRC-UHFFFAOYSA-N 0 0 184.243 0.760 10 0 ACAERN CCCn1c(C)cc(=O)n(C)c1=O 25491516 571752261 /nfs/dbraw/zinc/75/22/61/571752261.db2.gz MWGBCTLNLAQVJE-UHFFFAOYSA-N 0 0 182.223 0.265 10 0 ACAERN O=C([O-])[C@H]1[C@H]2[C@H](c3ccco3)[NH2+]C[C@H]21 250084684 571752284 /nfs/dbraw/zinc/75/22/84/571752284.db2.gz KPDIZZXVFVZSBS-JYFAAPFMSA-N 0 0 193.202 0.871 10 0 ACAERN CN[C@@H](Cc1cn(C)nn1)C(F)F 234425042 571752287 /nfs/dbraw/zinc/75/22/87/571752287.db2.gz NHYQARXBCXNMKR-LURJTMIESA-N 0 0 190.197 0.211 10 0 ACAERN CN[C@@](C)(C(=O)OC)C(F)(F)F 234424135 571752308 /nfs/dbraw/zinc/75/23/08/571752308.db2.gz GPBSZUYHTCMKKC-YFKPBYRVSA-N 0 0 185.145 0.700 10 0 ACAERN Nc1ncccc1CCCCO 70770047 571752411 /nfs/dbraw/zinc/75/24/11/571752411.db2.gz FVSLIJGLIOTKMZ-UHFFFAOYSA-N 0 0 166.224 0.979 10 0 ACAERN CCc1nc(N)nc(C)c1N 25491241 571752428 /nfs/dbraw/zinc/75/24/28/571752428.db2.gz YZJVDJAEEGLRML-UHFFFAOYSA-N 0 0 152.201 0.512 10 0 ACAERN Cc1noc([C@@H](C[NH3+])C(=O)[O-])c1C 214367706 571752535 /nfs/dbraw/zinc/75/25/35/571752535.db2.gz DZMGGIDEZBOASW-ZCFIWIBFSA-N 0 0 184.195 0.418 10 0 ACAERN O=C1C=C(CO)OC1 138840239 571752619 /nfs/dbraw/zinc/75/26/19/571752619.db2.gz ZSAZKOSIFRVXOG-UHFFFAOYSA-N 0 0 114.100 0.478 10 0 ACAERN COc1cc(OC)c(CNO)cn1 214368379 571752669 /nfs/dbraw/zinc/75/26/69/571752669.db2.gz IMTJYDZLLHKZHK-UHFFFAOYSA-N 0 0 184.195 0.578 10 0 ACAERN O=C1NCC[C@@]2(CCCOCC2)N1 214381817 571752726 /nfs/dbraw/zinc/75/27/26/571752726.db2.gz WTGSPRLULODSDL-SECBINFHSA-N 0 0 184.239 0.629 10 0 ACAERN COC(=O)N[C@H]1CCCC[C@@H]1CO 205096407 571752794 /nfs/dbraw/zinc/75/27/94/571752794.db2.gz GVHUECAXQJWEQV-SFYZADRCSA-N 0 0 187.239 0.894 10 0 ACAERN C[C@@H](O)CCCCCS(C)(=O)=O 70770649 571752813 /nfs/dbraw/zinc/75/28/13/571752813.db2.gz AVUSZUQSBAPDFY-MRVPVSSYSA-N 0 0 194.296 0.972 10 0 ACAERN CC/C=C(/CCC)C(=O)NCC(N)=O 38392228 571752830 /nfs/dbraw/zinc/75/28/30/571752830.db2.gz OKTDCQVWKNPNEU-YVMONPNESA-N 0 0 198.266 0.724 10 0 ACAERN Cc1noc(C[C@@H]([NH3+])C(=O)[O-])c1C 214368303 571752879 /nfs/dbraw/zinc/75/28/79/571752879.db2.gz XMEHDZYHVBZRHE-ZCFIWIBFSA-N 0 0 184.195 0.246 10 0 ACAERN O=C1N(CCO)CCN1C1CCC1 214378677 571752892 /nfs/dbraw/zinc/75/28/92/571752892.db2.gz INICEIUAJCZPJJ-UHFFFAOYSA-N 0 0 184.239 0.269 10 0 ACAERN CC[C@@H](C)OC1(CC(=O)[O-])C[NH2+]C1 687799028 571752894 /nfs/dbraw/zinc/75/28/94/571752894.db2.gz BTCIDWXQTAJTSK-SSDOTTSWSA-N 0 0 187.239 0.618 10 0 ACAERN COCOc1cccnc1CO 141290773 571754578 /nfs/dbraw/zinc/75/45/78/571754578.db2.gz UOOFXCKJNXVMAI-UHFFFAOYSA-N 0 0 169.180 0.557 10 0 ACAERN CCn1nncc1NC[C@@H](C)CCO 301001531 571752985 /nfs/dbraw/zinc/75/29/85/571752985.db2.gz VVWGMMPCVNRGCD-QMMMGPOBSA-N 0 0 198.270 0.728 10 0 ACAERN O=C1NCC[C@]2(CCCOCC2)N1 214381871 571752987 /nfs/dbraw/zinc/75/29/87/571752987.db2.gz WTGSPRLULODSDL-VIFPVBQESA-N 0 0 184.239 0.629 10 0 ACAERN OCCc1n[nH]c2cccc(O)c12 250102735 571753038 /nfs/dbraw/zinc/75/30/38/571753038.db2.gz HNJVKQSLVXABBO-UHFFFAOYSA-N 0 0 178.191 0.803 10 0 ACAERN CC[C@H](O)C[P@@](=O)([O-])CCC[NH3+] 13886429 571753081 /nfs/dbraw/zinc/75/30/81/571753081.db2.gz RUWMTCHCYQHVCB-ZETCQYMHSA-N 0 0 195.199 0.377 10 0 ACAERN CC(C)c1nn[nH]c1[C@H]([NH3+])C(=O)[O-] 214372598 571753133 /nfs/dbraw/zinc/75/31/33/571753133.db2.gz NCVGRHLLSSIYDB-BYPYZUCNSA-N 0 0 184.199 0.013 10 0 ACAERN Cc1noc([C@H]([NH3+])CC(=O)[O-])c1C 214368125 571753183 /nfs/dbraw/zinc/75/31/83/571753183.db2.gz VHIREACGFNRHQQ-ZCFIWIBFSA-N 0 0 184.195 0.766 10 0 ACAERN O=C([C@@H]1CC12CC2)N1CCCN1 335455522 571753228 /nfs/dbraw/zinc/75/32/28/571753228.db2.gz IWVJTGWNYYNNTN-ZETCQYMHSA-N 0 0 166.224 0.523 10 0 ACAERN O=CNCN1CCCCCC1=O 138869410 571753248 /nfs/dbraw/zinc/75/32/48/571753248.db2.gz HNBHGTZJKVHUAK-UHFFFAOYSA-N 0 0 170.212 0.093 10 0 ACAERN C[C@]1(O)CC[C@]2(C)C[C@@H](O)[C@@H]12 205046427 571753305 /nfs/dbraw/zinc/75/33/05/571753305.db2.gz UEPBOKUQZFIIAL-BGZDPUMWSA-N 0 0 156.225 0.918 10 0 ACAERN Cc1noc(C[C@H]([NH3+])C(=O)[O-])c1C 214368248 571753353 /nfs/dbraw/zinc/75/33/53/571753353.db2.gz XMEHDZYHVBZRHE-LURJTMIESA-N 0 0 184.195 0.246 10 0 ACAERN CC[C@H](C)OC1(CC(=O)[O-])C[NH2+]C1 687799029 571753467 /nfs/dbraw/zinc/75/34/67/571753467.db2.gz BTCIDWXQTAJTSK-ZETCQYMHSA-N 0 0 187.239 0.618 10 0 ACAERN CCOc1oc(C)nc1CO 205061755 571753501 /nfs/dbraw/zinc/75/35/01/571753501.db2.gz GXCRHOLOYHDMSM-UHFFFAOYSA-N 0 0 157.169 0.874 10 0 ACAERN C[C@H](O)C[C@H]1C[C@@H](CCO)C(=O)O1 14451156 571753659 /nfs/dbraw/zinc/75/36/59/571753659.db2.gz FWOZSTFAXJAMFE-RNJXMRFFSA-N 0 0 188.223 0.071 10 0 ACAERN COCOCCC[C@](C)(O)CCO 214431806 571753692 /nfs/dbraw/zinc/75/36/92/571753692.db2.gz FGLCQNODZVWTLP-VIFPVBQESA-N 0 0 192.255 0.521 10 0 ACAERN Cc1cnccc1CN1CC(O)C1 335477854 571753708 /nfs/dbraw/zinc/75/37/08/571753708.db2.gz XINJGRAILWIWKG-UHFFFAOYSA-N 0 0 178.235 0.567 10 0 ACAERN O=C([O-])[C@@H]([C@H]1CCCO1)[NH+]1CCC1 214410758 571753710 /nfs/dbraw/zinc/75/37/10/571753710.db2.gz UYTHFGMOVHFIMD-HTQZYQBOSA-N 0 0 185.223 0.324 10 0 ACAERN CCn1nncc1NC[C@H](C)CCO 301001528 571753722 /nfs/dbraw/zinc/75/37/22/571753722.db2.gz VVWGMMPCVNRGCD-MRVPVSSYSA-N 0 0 198.270 0.728 10 0 ACAERN CC[C@@]1(O)CCOC1=O 141284219 571753751 /nfs/dbraw/zinc/75/37/51/571753751.db2.gz ZTDMALCAIKUAKH-ZCFIWIBFSA-N 0 0 130.143 0.074 10 0 ACAERN CN(C)C(=O)C(=O)OC(C)(C)C 38324955 571753763 /nfs/dbraw/zinc/75/37/63/571753763.db2.gz FOQIUAIJFSQCTO-UHFFFAOYSA-N 0 0 173.212 0.416 10 0 ACAERN C/C=C/C[C@H](C)[C@H](O)[C@@H]([NH3+])C(=O)[O-] 14419712 571753904 /nfs/dbraw/zinc/75/39/04/571753904.db2.gz RPALEGQGCGCFCX-NGVPCPMVSA-N 0 0 187.239 0.362 10 0 ACAERN C[C@@H]1C(=O)[C@H]1C 138857456 571753918 /nfs/dbraw/zinc/75/39/18/571753918.db2.gz UWLHBXJATVHLTB-IMJSIDKUSA-N 0 0 84.118 0.841 10 0 ACAERN CC(C)(C(=O)[O-])[N@@H+]1C[C@@H]2C[C@H](C1)O2 214410237 571753957 /nfs/dbraw/zinc/75/39/57/571753957.db2.gz MTOJZIXSUZSEJL-KNVOCYPGSA-N 0 0 185.223 0.323 10 0 ACAERN CCOc1ocnc1CO 205061733 571755048 /nfs/dbraw/zinc/75/50/48/571755048.db2.gz GXYARILXOVCWMD-UHFFFAOYSA-N 0 0 143.142 0.566 10 0 ACAERN C[C@H](O)CCCCCS(C)(=O)=O 70770642 571754144 /nfs/dbraw/zinc/75/41/44/571754144.db2.gz AVUSZUQSBAPDFY-QMMMGPOBSA-N 0 0 194.296 0.972 10 0 ACAERN O=C([O-])[C@]1([NH+]2CCC2)CCCOC1 214411430 571754212 /nfs/dbraw/zinc/75/42/12/571754212.db2.gz VXZLNBIAUYSBIZ-VIFPVBQESA-N 0 0 185.223 0.326 10 0 ACAERN Cc1ccc(N)c(C(=O)N2CCC2)n1 205049548 571755062 /nfs/dbraw/zinc/75/50/62/571755062.db2.gz OJSDRSMZTGYLIQ-UHFFFAOYSA-N 0 0 191.234 0.818 10 0 ACAERN O=C([O-])[C@@H]([C@H]1CCOC1)[NH+]1CCC1 214411072 571754348 /nfs/dbraw/zinc/75/43/48/571754348.db2.gz SGKQUGHYCLMWEC-JGVFFNPUSA-N 0 0 185.223 0.182 10 0 ACAERN CC(C)[C@@H](O)/C=C/CO 205048510 571754390 /nfs/dbraw/zinc/75/43/90/571754390.db2.gz GRCXFGPPSMQEEI-SDLBARTOSA-N 0 0 130.187 0.552 10 0 ACAERN CC(=O)CC(=O)NC[C@@H]1CCO[C@H]1C 235306407 571758215 /nfs/dbraw/zinc/75/82/15/571758215.db2.gz QSLJAAMXEDKPPO-IUCAKERBSA-N 0 0 199.250 0.507 10 0 ACAERN O=C([O-])[C@@]1([NH+]2CCC2)CCCOC1 214411377 571754742 /nfs/dbraw/zinc/75/47/42/571754742.db2.gz VXZLNBIAUYSBIZ-SECBINFHSA-N 0 0 185.223 0.326 10 0 ACAERN O=C([O-])[C@H]([C@H]1CCOC1)[NH+]1CCC1 214411010 571754754 /nfs/dbraw/zinc/75/47/54/571754754.db2.gz SGKQUGHYCLMWEC-YUMQZZPRSA-N 0 0 185.223 0.182 10 0 ACAERN CC(=O)[C@@H]1CCCN(C)C1=O 205119182 571754756 /nfs/dbraw/zinc/75/47/56/571754756.db2.gz OUHZAYIWEMUJQX-ZETCQYMHSA-N 0 0 155.197 0.444 10 0 ACAERN C/C(=C/CO)C/C=C/[C@](C)(O)CO 15120399 571758219 /nfs/dbraw/zinc/75/82/19/571758219.db2.gz IRUIGQKPFNFHOD-YAVLMSDDSA-N 0 0 186.251 0.615 10 0 ACAERN C[C@H](CO)[C@@H]1COC[C@@H]1[C@@H](C)CO 141465137 571758220 /nfs/dbraw/zinc/75/82/20/571758220.db2.gz BQIBYZOJWGLGGK-FIRGSJFUSA-N 0 0 188.267 0.506 10 0 ACAERN CN1O[C@H](CO)C[C@@H]1c1ccccn1 138848980 571754889 /nfs/dbraw/zinc/75/48/89/571754889.db2.gz NWNADLNFUUTRBT-WCBMZHEXSA-N 0 0 194.234 0.751 10 0 ACAERN O=C([O-])[C@H]([C@@H]1CCOC1)[NH+]1CCC1 214410898 571754917 /nfs/dbraw/zinc/75/49/17/571754917.db2.gz SGKQUGHYCLMWEC-SFYZADRCSA-N 0 0 185.223 0.182 10 0 ACAERN O=C([O-])[C@@H]([C@@H]1CCOC1)[NH+]1CCC1 214410957 571754958 /nfs/dbraw/zinc/75/49/58/571754958.db2.gz SGKQUGHYCLMWEC-HTQZYQBOSA-N 0 0 185.223 0.182 10 0 ACAERN Cn1ccnc1CNCc1c[nH]cn1 70798400 571754960 /nfs/dbraw/zinc/75/49/60/571754960.db2.gz PTDARIRWRUSSOI-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN CC/C=C\CC(N)=O 14438660 571755026 /nfs/dbraw/zinc/75/50/26/571755026.db2.gz YBESWSGXXIARJV-ARJAWSKDSA-N 0 0 113.160 0.828 10 0 ACAERN CCC(CC)[C@@H](NN)C(OC)OC 229475041 571755108 /nfs/dbraw/zinc/75/51/08/571755108.db2.gz FKQFLEGINUOYMH-MRVPVSSYSA-N 0 0 190.287 0.873 10 0 ACAERN C[C@@H]1C[C@H]1C[NH2+]C[C@@H](O)CC(=O)[O-] 235304398 571755204 /nfs/dbraw/zinc/75/52/04/571755204.db2.gz AYPSFLRDRILCMF-CSMHCCOUSA-N 0 0 187.239 0.068 10 0 ACAERN Cc1nc2ncnc-2c2[nH]ccn12 205081608 571755216 /nfs/dbraw/zinc/75/52/16/571755216.db2.gz NNCATYJCWOHYBB-UHFFFAOYSA-N 0 0 173.179 0.914 10 0 ACAERN O=C1[C@@H]2CCCC[C@@H]2N1CCO 687798788 571758243 /nfs/dbraw/zinc/75/82/43/571758243.db2.gz IGBBIVOLRBVAOO-SFYZADRCSA-N 0 0 169.224 0.380 10 0 ACAERN CC(C)[C@H](CO)[C@@H]1CO1 138847557 571755265 /nfs/dbraw/zinc/75/52/65/571755265.db2.gz RDIONLWXWRCAQN-BQBZGAKWSA-N 0 0 130.187 0.650 10 0 ACAERN C[C@H](C[N@@H+]1C[C@@H]2C[C@H](C1)O2)C(=O)[O-] 214410114 571755283 /nfs/dbraw/zinc/75/52/83/571755283.db2.gz SYCWLXXVAYPROT-PRJMDXOYSA-N 0 0 185.223 0.180 10 0 ACAERN COC(=O)N[C@@H]1CCCC[C@@H]1CO 205096390 571755388 /nfs/dbraw/zinc/75/53/88/571755388.db2.gz GVHUECAXQJWEQV-HTQZYQBOSA-N 0 0 187.239 0.894 10 0 ACAERN COC(=O)N(C)Cc1nnc(C)[nH]1 70819037 571755410 /nfs/dbraw/zinc/75/54/10/571755410.db2.gz OTCHVHCEXQPBIB-UHFFFAOYSA-N 0 0 184.199 0.311 10 0 ACAERN COC(=O)C[C@H](NC(C)=O)C(C)C 38363425 571755427 /nfs/dbraw/zinc/75/54/27/571755427.db2.gz WAXGAANECYEIEY-QMMMGPOBSA-N 0 0 187.239 0.710 10 0 ACAERN O=C1CO[C@H]2OCCC[C@@H]12 25878882 571758246 /nfs/dbraw/zinc/75/82/46/571758246.db2.gz IQWPUNPCCRUGFW-CAHLUQPWSA-N 0 0 142.154 0.338 10 0 ACAERN O=CCNc1nccc(=O)[nH]1 205078867 571755458 /nfs/dbraw/zinc/75/54/58/571755458.db2.gz JXAFZOBRWJOVAQ-ONEGZZNKSA-N 0 0 153.141 0.211 10 0 ACAERN O=C([O-])[C@H]([C@H]1CCCO1)[NH+]1CCC1 214410652 571755461 /nfs/dbraw/zinc/75/54/61/571755461.db2.gz UYTHFGMOVHFIMD-SFYZADRCSA-N 0 0 185.223 0.324 10 0 ACAERN CON1CCOC1=O 25669411 571755555 /nfs/dbraw/zinc/75/55/55/571755555.db2.gz WADWZNSXIVNIAC-UHFFFAOYSA-N 0 0 117.104 0.000 10 0 ACAERN Cn1ccc(Nc2cnnn2C)n1 687799046 571755570 /nfs/dbraw/zinc/75/55/70/571755570.db2.gz FBGSLCOJYBEDDY-UHFFFAOYSA-N 0 0 178.199 0.292 10 0 ACAERN COCCNC(=O)C1=CCC1 138868900 571755576 /nfs/dbraw/zinc/75/55/76/571755576.db2.gz RCWSCNNGFURWAO-UHFFFAOYSA-N 0 0 155.197 0.469 10 0 ACAERN CC1(C)[C@H]2CC(=O)[C@@H](O)[C@@H]1C2 205066625 571755578 /nfs/dbraw/zinc/75/55/78/571755578.db2.gz WPOLECSBBZQNPB-CHKWXVPMSA-N 0 0 154.209 0.982 10 0 ACAERN COC(C[C@H](OC)OC(C)=O)OC 38312692 571755700 /nfs/dbraw/zinc/75/57/00/571755700.db2.gz NCYKYDUPLJHOBT-MRVPVSSYSA-N 0 0 192.211 0.531 10 0 ACAERN CCCc1noc(CN2CC(O)C2)n1 70798051 571755664 /nfs/dbraw/zinc/75/56/64/571755664.db2.gz YFZRZWXSEOGWNE-UHFFFAOYSA-N 0 0 197.238 0.199 10 0 ACAERN C/C=C/C[C@@H](C)[C@H](O)[C@@H]([NH3+])C(=O)[O-] 14419711 571755724 /nfs/dbraw/zinc/75/57/24/571755724.db2.gz RPALEGQGCGCFCX-UAENDNOJSA-N 0 0 187.239 0.362 10 0 ACAERN C[C@](C[NH3+])(CC(F)(F)F)C(=O)[O-] 235701843 571755743 /nfs/dbraw/zinc/75/57/43/571755743.db2.gz MFLWGMUYAVXIKJ-RXMQYKEDSA-N 0 0 185.145 0.988 10 0 ACAERN C[C@H]1C(=O)[C@@H]1C 138857584 571755748 /nfs/dbraw/zinc/75/57/48/571755748.db2.gz UWLHBXJATVHLTB-QWWZWVQMSA-N 0 0 84.118 0.841 10 0 ACAERN CC(C)OC(=O)N(C)Cc1nc[nH]n1 70819045 571755750 /nfs/dbraw/zinc/75/57/50/571755750.db2.gz MTCUITUWGJUAHE-UHFFFAOYSA-N 0 0 198.226 0.782 10 0 ACAERN COC(C[C@@H](OC)OC(C)=O)OC 38312691 571755752 /nfs/dbraw/zinc/75/57/52/571755752.db2.gz NCYKYDUPLJHOBT-QMMMGPOBSA-N 0 0 192.211 0.531 10 0 ACAERN O=C([O-])[C@H]([C@@H]1CCCO1)[NH+]1CCC1 214410707 571755758 /nfs/dbraw/zinc/75/57/58/571755758.db2.gz UYTHFGMOVHFIMD-YUMQZZPRSA-N 0 0 185.223 0.324 10 0 ACAERN COc1c(C)cnc2c(N)c(C)nn12 205065387 571755851 /nfs/dbraw/zinc/75/58/51/571755851.db2.gz HBZSLWNIOLQUHG-UHFFFAOYSA-N 0 0 192.222 0.937 10 0 ACAERN C[C@@H](C[N@@H+]1C[C@@H]2C[C@H](C1)O2)C(=O)[O-] 214410060 571755862 /nfs/dbraw/zinc/75/58/62/571755862.db2.gz SYCWLXXVAYPROT-BIIVOSGPSA-N 0 0 185.223 0.180 10 0 ACAERN COc1nn2c(C)ccnc2c1N 205070026 571755864 /nfs/dbraw/zinc/75/58/64/571755864.db2.gz LEQLMIVKEXBYAI-UHFFFAOYSA-N 0 0 178.195 0.629 10 0 ACAERN CC(C)Cn1nnc(CN(C)O)n1 214416317 571755870 /nfs/dbraw/zinc/75/58/70/571755870.db2.gz QKRSXPGCFLGORJ-UHFFFAOYSA-N 0 0 185.231 0.150 10 0 ACAERN CO[C@H]1OC=CCC1=O 205080140 571755885 /nfs/dbraw/zinc/75/58/85/571755885.db2.gz FZIAMCKZFDUECX-LURJTMIESA-N 0 0 128.127 0.462 10 0 ACAERN CO[C@@H]1OC=CCC1=O 205080159 571755894 /nfs/dbraw/zinc/75/58/94/571755894.db2.gz FZIAMCKZFDUECX-ZCFIWIBFSA-N 0 0 128.127 0.462 10 0 ACAERN O=C([O-])C1([NH+]2CCC2)CCOCC1 214411299 571755906 /nfs/dbraw/zinc/75/59/06/571755906.db2.gz HNPJXHNCFSDNGQ-UHFFFAOYSA-N 0 0 185.223 0.326 10 0 ACAERN C/C=C/C[C@@H](C)[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 14419707 571755973 /nfs/dbraw/zinc/75/59/73/571755973.db2.gz RPALEGQGCGCFCX-DBCCTYIESA-N 0 0 187.239 0.362 10 0 ACAERN O=C([O-])[C@@H]([C@@H]1CCCO1)[NH+]1CCC1 214410815 571755995 /nfs/dbraw/zinc/75/59/95/571755995.db2.gz UYTHFGMOVHFIMD-JGVFFNPUSA-N 0 0 185.223 0.324 10 0 ACAERN C=CC(=O)N(C)Cc1nnc(C)[nH]1 70818768 571756007 /nfs/dbraw/zinc/75/60/07/571756007.db2.gz COPGRXAFYOAKNV-UHFFFAOYSA-N 0 0 180.211 0.258 10 0 ACAERN O=C([C@H]1CC12CC2)N1CCCN1 335455521 571756022 /nfs/dbraw/zinc/75/60/22/571756022.db2.gz IWVJTGWNYYNNTN-SSDOTTSWSA-N 0 0 166.224 0.523 10 0 ACAERN CC(=O)[C@H]1CCCN(C)C1=O 205119199 571756026 /nfs/dbraw/zinc/75/60/26/571756026.db2.gz OUHZAYIWEMUJQX-SSDOTTSWSA-N 0 0 155.197 0.444 10 0 ACAERN OCCNC(=S)Nc1cccnc1 138854315 571756061 /nfs/dbraw/zinc/75/60/61/571756061.db2.gz IKWZBOPVYVKZCV-UHFFFAOYSA-N 0 0 197.263 0.360 10 0 ACAERN OCCCC1(CCCO)OCCO1 205097256 571756082 /nfs/dbraw/zinc/75/60/82/571756082.db2.gz NGHHCLBHGBUZGV-UHFFFAOYSA-N 0 0 190.239 0.275 10 0 ACAERN COC(=O)N[C@H]1CCCC[C@H]1CO 205096437 571756109 /nfs/dbraw/zinc/75/61/09/571756109.db2.gz GVHUECAXQJWEQV-YUMQZZPRSA-N 0 0 187.239 0.894 10 0 ACAERN CCCNC(=O)NC[C@H](O)C1CC1 70798520 571757237 /nfs/dbraw/zinc/75/72/37/571757237.db2.gz DZVBHCNNJSOTHY-QMMMGPOBSA-N 0 0 186.255 0.467 10 0 ACAERN CCO[C@H](C)[C@@H](O)Cc1cnn(C)c1 70829410 571761700 /nfs/dbraw/zinc/76/17/00/571761700.db2.gz PACFWSNGCCPUMF-SCZZXKLOSA-N 0 0 198.266 0.749 10 0 ACAERN CCNC(=O)N(C)Cc1nnc(C)[nH]1 70819038 571756407 /nfs/dbraw/zinc/75/64/07/571756407.db2.gz RYFPTZRPEKNDOM-UHFFFAOYSA-N 0 0 197.242 0.274 10 0 ACAERN CCCNC(=O)N(C)Cc1nc[nH]n1 70819050 571756448 /nfs/dbraw/zinc/75/64/48/571756448.db2.gz UEYZNIIBJHVZBC-UHFFFAOYSA-N 0 0 197.242 0.356 10 0 ACAERN CCCN1CCN(CCCO)C1=O 214456488 571756449 /nfs/dbraw/zinc/75/64/49/571756449.db2.gz JMMFLENXWVIZIA-UHFFFAOYSA-N 0 0 186.255 0.516 10 0 ACAERN C[C@@H](N)C(=O)Oc1ccccn1 138874977 571756553 /nfs/dbraw/zinc/75/65/53/571756553.db2.gz REYSTDAEJLIEMA-ZCFIWIBFSA-N 0 0 166.180 0.334 10 0 ACAERN C/C(=C\C[C@@H](O)/C(C)=C/CO)CO 15120404 571756628 /nfs/dbraw/zinc/75/66/28/571756628.db2.gz RJRARMGNKNPLOJ-HZKFMZGYSA-N 0 0 186.251 0.615 10 0 ACAERN O=C1CO[C@H]2CCC=C[C@@H]12 25892624 571756688 /nfs/dbraw/zinc/75/66/88/571756688.db2.gz IJKZRNUJFSESIJ-XPUUQOCRSA-N 0 0 138.166 0.921 10 0 ACAERN CC(C)Nc1nccnc1CO 141633645 571756704 /nfs/dbraw/zinc/75/67/04/571756704.db2.gz GBKWUXWQOYWIRX-UHFFFAOYSA-N 0 0 167.212 0.789 10 0 ACAERN O=CNCc1csc2cncn12 138877307 571756714 /nfs/dbraw/zinc/75/67/14/571756714.db2.gz XDMYWNCDJLCXIE-UHFFFAOYSA-N 0 0 181.220 0.642 10 0 ACAERN Cc1ccccc1N1CCNC(=O)C1 141561936 571756731 /nfs/dbraw/zinc/75/67/31/571756731.db2.gz ZGWSZKQNDSDWBX-UHFFFAOYSA-N 0 0 190.246 0.931 10 0 ACAERN Cn1nccc1CNCc1ncc[nH]1 70797646 571756748 /nfs/dbraw/zinc/75/67/48/571756748.db2.gz YDWPPULWNZLMMI-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN C[Si](C)(C)c1ccc(=O)[nH]c1 205152436 571756751 /nfs/dbraw/zinc/75/67/51/571756751.db2.gz ZYIVRIZWCAXHNL-UHFFFAOYSA-N 0 0 167.284 0.920 10 0 ACAERN CCn1nncc1NCCCOC 301001654 571756755 /nfs/dbraw/zinc/75/67/55/571756755.db2.gz VXRGEQCQWAZLBA-UHFFFAOYSA-N 0 0 184.243 0.746 10 0 ACAERN NCC(=O)c1cncc2ccncc12 214475977 571756764 /nfs/dbraw/zinc/75/67/64/571756764.db2.gz PGTJMBLAIFUPKA-UHFFFAOYSA-N 0 0 187.202 0.771 10 0 ACAERN O=C1CO[C@@H]2CCC=C[C@@H]12 25892618 571756812 /nfs/dbraw/zinc/75/68/12/571756812.db2.gz IJKZRNUJFSESIJ-POYBYMJQSA-N 0 0 138.166 0.921 10 0 ACAERN Cc1c(CNC=O)sc2cncn12 138875429 571756865 /nfs/dbraw/zinc/75/68/65/571756865.db2.gz MUJLJHILOUYRCL-UHFFFAOYSA-N 0 0 195.247 0.950 10 0 ACAERN CCON=C1CC(=O)N2CCC[C@@H]12 379358182 571756885 /nfs/dbraw/zinc/75/68/85/571756885.db2.gz UQNXMGNADSKGLU-QMMMGPOBSA-N 0 0 182.223 0.774 10 0 ACAERN Cn1nccc1CNCc1c[nH]cn1 70797589 571756894 /nfs/dbraw/zinc/75/68/94/571756894.db2.gz RYYVMOWLBFUQDK-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN CC(C)N1CCN(CCCO)C1=O 214456305 571756897 /nfs/dbraw/zinc/75/68/97/571756897.db2.gz GCPXCIRUMUHBOL-UHFFFAOYSA-N 0 0 186.255 0.515 10 0 ACAERN O=C1CO[C@@H]2OCCC[C@H]12 25878871 571756929 /nfs/dbraw/zinc/75/69/29/571756929.db2.gz IQWPUNPCCRUGFW-VDTYLAMSSA-N 0 0 142.154 0.338 10 0 ACAERN O=C(/C=C/c1cscn1)NCCO 168906087 571757015 /nfs/dbraw/zinc/75/70/15/571757015.db2.gz LQZZNUIDWKYXEX-OWOJBTEDSA-N 0 0 198.247 0.265 10 0 ACAERN O=C1O[C@@H](O)c2c(O)cccc21 15217448 571757057 /nfs/dbraw/zinc/75/70/57/571757057.db2.gz AULYUZAKRLWPDD-MRVPVSSYSA-N 0 0 166.132 0.554 10 0 ACAERN O=C1CO[C@@H]2CCCO[C@H]12 25878991 571757089 /nfs/dbraw/zinc/75/70/89/571757089.db2.gz NJUKZRYFKOESIJ-RNFRBKRXSA-N 0 0 142.154 0.133 10 0 ACAERN C[C@H](O)CCC[C@H](O)CCO 14616802 571757111 /nfs/dbraw/zinc/75/71/11/571757111.db2.gz NGACGNKKNNNNHK-YUMQZZPRSA-N 0 0 162.229 0.281 10 0 endogenous,in-man ACAERN O=C1CC[C@H]2COCO[C@@H]12 25877618 571757140 /nfs/dbraw/zinc/75/71/40/571757140.db2.gz IABLDRQKPNNHSD-CAHLUQPWSA-N 0 0 142.154 0.338 10 0 ACAERN CCOC(=O)C[C@@H](F)C(=O)OCC 15217143 571757154 /nfs/dbraw/zinc/75/71/54/571757154.db2.gz GEWNCVWMLAXYLV-ZCFIWIBFSA-N 0 0 192.186 0.841 10 0 ACAERN O=C1NC[C@H]2C=CCC[C@@H]12 25887940 571757156 /nfs/dbraw/zinc/75/71/56/571757156.db2.gz OCMLPHJOJCNQSS-RNFRBKRXSA-N 0 0 137.182 0.699 10 0 ACAERN CN(C)[C@H](C(=O)[O-])[C@@H]1CCC[N@@H+]1C 214457190 571757163 /nfs/dbraw/zinc/75/71/63/571757163.db2.gz XKQYFILABVQNDC-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN CCOC(=O)C[C@H](F)C(=O)OCC 15217147 571757194 /nfs/dbraw/zinc/75/71/94/571757194.db2.gz GEWNCVWMLAXYLV-LURJTMIESA-N 0 0 192.186 0.841 10 0 ACAERN CCN(CC)[C@]1(C(=O)[O-])CC[NH2+]C1 214457626 571757200 /nfs/dbraw/zinc/75/72/00/571757200.db2.gz IXQWUVCFMBXEEY-SECBINFHSA-N 0 0 186.255 0.145 10 0 ACAERN O=C1NCC[C@]2(CCCSC2)N1 214463062 571757130 /nfs/dbraw/zinc/75/71/30/571757130.db2.gz AHGPVBDWZUPMNE-QMMMGPOBSA-N 0 0 186.280 0.955 10 0 ACAERN CCN1CCCN(CCCO)C1=O 214456170 571757270 /nfs/dbraw/zinc/75/72/70/571757270.db2.gz RRHDMPBJTDIRHI-UHFFFAOYSA-N 0 0 186.255 0.516 10 0 ACAERN CCOC(=O)CCCN(C)C(C)=O 141579488 571757340 /nfs/dbraw/zinc/75/73/40/571757340.db2.gz YEDHBRNZUSHZAO-UHFFFAOYSA-N 0 0 187.239 0.808 10 0 ACAERN COC(=O)[C@H]1CCc2cccc(=O)n21 214457357 571757346 /nfs/dbraw/zinc/75/73/46/571757346.db2.gz ZGDXLVVSZMKXPU-MRVPVSSYSA-N 0 0 193.202 0.509 10 0 ACAERN C[C@H]1C[C@@H](C(=O)N(C)C)CC1=O 205111767 571757414 /nfs/dbraw/zinc/75/74/14/571757414.db2.gz FRTPMOYQQSJRPN-NKWVEPMBSA-N 0 0 169.224 0.690 10 0 ACAERN O=C1NC[C@@H]2CC=CC[C@@H]12 25882862 571757442 /nfs/dbraw/zinc/75/74/42/571757442.db2.gz MEYFTNCFZJBFAP-NKWVEPMBSA-N 0 0 137.182 0.699 10 0 ACAERN C[C@]1([NH3+])C=CC=C(C(=O)[O-])C1 138874044 571757459 /nfs/dbraw/zinc/75/74/59/571757459.db2.gz NKKQTHYUNYPWNL-QMMMGPOBSA-N 0 0 153.181 0.675 10 0 ACAERN CCOC(=O)[C@@H](O)C(F)(F)CC 38434357 571757500 /nfs/dbraw/zinc/75/75/00/571757500.db2.gz DTPRWAXXDBIAEL-RXMQYKEDSA-N 0 0 182.166 0.956 10 0 ACAERN O=C1NC[C@H]2CC=CC[C@@H]12 25882867 571757549 /nfs/dbraw/zinc/75/75/49/571757549.db2.gz MEYFTNCFZJBFAP-RNFRBKRXSA-N 0 0 137.182 0.699 10 0 ACAERN C/C=C/C(=O)N(C)Cc1nnc(C)[nH]1 70818766 571757578 /nfs/dbraw/zinc/75/75/78/571757578.db2.gz ADMAHQWSNNQGDJ-SNAWJCMRSA-N 0 0 194.238 0.648 10 0 ACAERN C/C(=C\C[C@H](O)/C(C)=C/CO)CO 15120405 571757588 /nfs/dbraw/zinc/75/75/88/571757588.db2.gz RJRARMGNKNPLOJ-LKXJNFSHSA-N 0 0 186.251 0.615 10 0 ACAERN O=C1CO[C@@H]2OCCC[C@@H]12 25878878 571757601 /nfs/dbraw/zinc/75/76/01/571757601.db2.gz IQWPUNPCCRUGFW-FSPLSTOPSA-N 0 0 142.154 0.338 10 0 ACAERN CCCNC(=O)NC[C@@H](O)C1CC1 70798522 571757612 /nfs/dbraw/zinc/75/76/12/571757612.db2.gz DZVBHCNNJSOTHY-MRVPVSSYSA-N 0 0 186.255 0.467 10 0 ACAERN O=C1CO[C@@H]2CCCO[C@@H]12 25878999 571757614 /nfs/dbraw/zinc/75/76/14/571757614.db2.gz NJUKZRYFKOESIJ-RQJHMYQMSA-N 0 0 142.154 0.133 10 0 ACAERN NCC(=O)c1cnc2ccncc2c1 214475902 571757622 /nfs/dbraw/zinc/75/76/22/571757622.db2.gz NXUKTDYIIDOXGZ-UHFFFAOYSA-N 0 0 187.202 0.771 10 0 ACAERN O=C1O[C@H](O)c2c(O)cccc21 15217449 571757660 /nfs/dbraw/zinc/75/76/60/571757660.db2.gz AULYUZAKRLWPDD-QMMMGPOBSA-N 0 0 166.132 0.554 10 0 ACAERN O=CNCCc1cc(O)ccc1O 15200223 571757665 /nfs/dbraw/zinc/75/76/65/571757665.db2.gz UAZVQNGEWYVCDD-UHFFFAOYSA-N 0 0 181.191 0.386 10 0 ACAERN C[C@@H](O)CCC[C@@H](O)CCO 14616799 571757667 /nfs/dbraw/zinc/75/76/67/571757667.db2.gz NGACGNKKNNNNHK-HTQZYQBOSA-N 0 0 162.229 0.281 10 0 endogenous,in-man ACAERN NCC(=O)c1cnc2cnccc2c1 214475833 571757676 /nfs/dbraw/zinc/75/76/76/571757676.db2.gz PPSUARFNIHWKKZ-UHFFFAOYSA-N 0 0 187.202 0.771 10 0 ACAERN COc1c(C)c(N)nc2c(N)cnn12 205106794 571757688 /nfs/dbraw/zinc/75/76/88/571757688.db2.gz MTSNQVMFVFTXPG-UHFFFAOYSA-N 0 0 193.210 0.211 10 0 ACAERN CC(C)COC(=O)[C@@H]1CCC(=O)N1 14620153 571757696 /nfs/dbraw/zinc/75/76/96/571757696.db2.gz JSSLKUDZGILIKJ-ZETCQYMHSA-N 0 0 185.223 0.464 10 0 ACAERN CCOC(=O)CCC(OC)OC 14619060 571757704 /nfs/dbraw/zinc/75/77/04/571757704.db2.gz DPSJTJUCLUPTPM-UHFFFAOYSA-N 0 0 176.212 0.949 10 0 ACAERN O=C1CC[C@@H]2OCOC[C@H]12 25877447 571757709 /nfs/dbraw/zinc/75/77/09/571757709.db2.gz ZFDWUTUTRFZUIX-VDTYLAMSSA-N 0 0 142.154 0.338 10 0 ACAERN 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OFSIOCMEOUOVJT-ZCFIWIBFSA-N 0 0 137.138 0.507 10 0 ACAERN O[C@H]1CCc2nccnc21 25920868 571759943 /nfs/dbraw/zinc/75/99/43/571759943.db2.gz FBLJLDJATFIRQL-LURJTMIESA-N 0 0 136.154 0.456 10 0 ACAERN C[C@H](O)[C@@H](O)/C=C\c1cocn1 14588033 571759956 /nfs/dbraw/zinc/75/99/56/571759956.db2.gz OJHXOUXLAAAJPT-AZPSZCBHSA-N 0 0 169.180 0.430 10 0 ACAERN COCCC(=O)C(OC)OC 14496480 571759967 /nfs/dbraw/zinc/75/99/67/571759967.db2.gz WNFFIRAMZSNXTC-UHFFFAOYSA-N 0 0 162.185 0.211 10 0 ACAERN C[NH2+][C@H](C)c1cnn(CC(=O)[O-])c1C 70824771 571759981 /nfs/dbraw/zinc/75/99/81/571759981.db2.gz XRWZFYRMWQQENZ-ZCFIWIBFSA-N 0 0 197.238 0.557 10 0 ACAERN CC[C@@H](C)OC(=O)c1cc(N)n[nH]1 70821024 571759991 /nfs/dbraw/zinc/75/99/91/571759991.db2.gz BDESUJWUZIMCPO-RXMQYKEDSA-N 0 0 183.211 0.947 10 0 ACAERN CCOC(=O)Cn1nccc1N 70824735 571759993 /nfs/dbraw/zinc/75/99/93/571759993.db2.gz CIUSNZWQWYJORQ-UHFFFAOYSA-N 0 0 169.184 0.028 10 0 ACAERN C[NH+](C)[C@H](CC(=O)[O-])[C@H]1CCOC1 70822579 571760061 /nfs/dbraw/zinc/76/00/61/571760061.db2.gz MATGTMNQVFYBCR-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN CC[C@@H]1C[C@H](C)C(=O)N1CCO 687798819 571760077 /nfs/dbraw/zinc/76/00/77/571760077.db2.gz QZYNQVJJIBDNQE-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1cnn(C)c1 70829377 571760078 /nfs/dbraw/zinc/76/00/78/571760078.db2.gz USGJJPHAPADFLU-CBAPKCEASA-N 0 0 184.239 0.879 10 0 ACAERN CC[C@@](COC)(CC(=O)[O-])[NH+](C)C 70821906 571760138 /nfs/dbraw/zinc/76/01/38/571760138.db2.gz GTMQWBMMPAAWKE-VIFPVBQESA-N 0 0 189.255 0.818 10 0 ACAERN C=CCN(C)C(=O)[C@@H]1CCC[C@H]1O 388585120 571760162 /nfs/dbraw/zinc/76/01/62/571760162.db2.gz HNZYMJIAGVSJLA-RKDXNWHRSA-N 0 0 183.251 0.792 10 0 ACAERN O=C1NCC[C@H](C2CC2)N1 18880592 571760212 /nfs/dbraw/zinc/76/02/12/571760212.db2.gz DYRWBLAIASTJJE-ZCFIWIBFSA-N 0 0 140.186 0.468 10 0 ACAERN CC(C)(C)[C@H](O)C(F)(F)CN 17430139 571760220 /nfs/dbraw/zinc/76/02/20/571760220.db2.gz JQPBZLWOXLSBKI-YFKPBYRVSA-N 0 0 167.199 0.987 10 0 ACAERN COC[C@@](C)(CC(=O)[O-])[NH+](C)C 70821959 571760250 /nfs/dbraw/zinc/76/02/50/571760250.db2.gz UISWLNLWQODSDP-MRVPVSSYSA-N 0 0 175.228 0.428 10 0 ACAERN O=C1N[C@@H](C2CC2)CCO1 18880622 571760378 /nfs/dbraw/zinc/76/03/78/571760378.db2.gz KTKYQVVFDYYAPJ-ZCFIWIBFSA-N 0 0 141.170 0.895 10 0 ACAERN CC[C@H]1C[C@H](C)C(=O)N1CCO 687798821 571760351 /nfs/dbraw/zinc/76/03/51/571760351.db2.gz QZYNQVJJIBDNQE-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CCO[C@H](C)[C@H](O)c1cnn(C)c1 70829380 571760356 /nfs/dbraw/zinc/76/03/56/571760356.db2.gz USGJJPHAPADFLU-APPZFPTMSA-N 0 0 184.239 0.879 10 0 ACAERN CCOc1noc2c1CNCC2 25966973 571760446 /nfs/dbraw/zinc/76/04/46/571760446.db2.gz HPRJHJVBYHESAT-UHFFFAOYSA-N 0 0 168.196 0.719 10 0 ACAERN CCCNC(=O)NCCc1nnc[nH]1 70819892 571760451 /nfs/dbraw/zinc/76/04/51/571760451.db2.gz PHAPRABEQJWRJQ-UHFFFAOYSA-N 0 0 197.242 0.056 10 0 ACAERN O=C(NC[C@]12COC[C@H]1C2)NC1CC1 689346400 571760453 /nfs/dbraw/zinc/76/04/53/571760453.db2.gz NGMDJOXRKZBIIF-GMSGAONNSA-N 0 0 196.250 0.485 10 0 ACAERN CCOCCOC(=O)c1cc(N)n[nH]1 70821038 571760455 /nfs/dbraw/zinc/76/04/55/571760455.db2.gz WVJGQYMCSDFOFH-UHFFFAOYSA-N 0 0 199.210 0.185 10 0 ACAERN CCO[C@H](C)C(=O)Cc1cnn(C)c1 70827554 571760469 /nfs/dbraw/zinc/76/04/69/571760469.db2.gz YTXWTRVGTNBAQY-MRVPVSSYSA-N 0 0 196.250 0.957 10 0 ACAERN CC[C@H](C)N(C)C(=O)c1cc(N)n[nH]1 70820848 571760498 /nfs/dbraw/zinc/76/04/98/571760498.db2.gz PLXAGURSKQRVIG-LURJTMIESA-N 0 0 196.254 0.862 10 0 ACAERN O=c1o[nH]c2c1COCC2 25949980 571760503 /nfs/dbraw/zinc/76/05/03/571760503.db2.gz MQOSQFPDMPLPQB-UHFFFAOYSA-N 0 0 141.126 0.453 10 0 ACAERN O=C1NNC[C@H](C2CC2)O1 18880682 571760506 /nfs/dbraw/zinc/76/05/06/571760506.db2.gz ZMAKNFGFMBRRDI-RXMQYKEDSA-N 0 0 142.158 0.009 10 0 ACAERN CCCCOC(=O)c1cc(N)n[nH]1 70821020 571760655 /nfs/dbraw/zinc/76/06/55/571760655.db2.gz FMBPYWMXGKTWMB-UHFFFAOYSA-N 0 0 183.211 0.949 10 0 ACAERN COCC[C@](C)(CC(=O)[O-])[NH+](C)C 70821851 571760689 /nfs/dbraw/zinc/76/06/89/571760689.db2.gz UTCZHFMBIDWFDU-SECBINFHSA-N 0 0 189.255 0.818 10 0 ACAERN CC(=O)OCC(C)(C)CCO 17454235 571760751 /nfs/dbraw/zinc/76/07/51/571760751.db2.gz QXCWESWYQSPUCN-UHFFFAOYSA-N 0 0 160.213 0.958 10 0 ACAERN O=C1NOC[C@H](C2CC2)O1 18880694 571760755 /nfs/dbraw/zinc/76/07/55/571760755.db2.gz CAUPGHPQFWZYJB-RXMQYKEDSA-N 0 0 143.142 0.436 10 0 ACAERN CCO[C@@H](C)[C@@H](O)c1cnn(C)c1 70829386 571760832 /nfs/dbraw/zinc/76/08/32/571760832.db2.gz USGJJPHAPADFLU-IONNQARKSA-N 0 0 184.239 0.879 10 0 ACAERN CC(=O)CC(=O)NC[C@H]1CCO[C@H]1C 235310284 571760870 /nfs/dbraw/zinc/76/08/70/571760870.db2.gz QSLJAAMXEDKPPO-DTWKUNHWSA-N 0 0 199.250 0.507 10 0 ACAERN C[NH+](C)[C@@H](CC(=O)[O-])[C@H]1CCOC1 70822576 571760905 /nfs/dbraw/zinc/76/09/05/571760905.db2.gz MATGTMNQVFYBCR-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN CNc1oc2c(oc[n+]2[O-])c1NC 141658190 571760926 /nfs/dbraw/zinc/76/09/26/571760926.db2.gz OOGXDUNWCCLBLF-UHFFFAOYSA-N 0 0 183.167 0.743 10 0 ACAERN O=C(NC[C@@]12COC[C@@H]1C2)NC1CC1 689346410 571760968 /nfs/dbraw/zinc/76/09/68/571760968.db2.gz NGMDJOXRKZBIIF-XVKPBYJWSA-N 0 0 196.250 0.485 10 0 ACAERN Cc1[nH]cnc1Cn1cncn1 687798816 571760979 /nfs/dbraw/zinc/76/09/79/571760979.db2.gz OAQAKNBIENFBCR-UHFFFAOYSA-N 0 0 163.184 0.358 10 0 ACAERN C[C@@H]1CCc2nc(N)[nH]c(=O)c2C1 25970551 571761063 /nfs/dbraw/zinc/76/10/63/571761063.db2.gz HZVJFZZXNQLMQB-RXMQYKEDSA-N 0 0 179.223 0.477 10 0 ACAERN COC[C@](C)(CC(=O)[O-])[NH+](C)C 70821963 571761190 /nfs/dbraw/zinc/76/11/90/571761190.db2.gz UISWLNLWQODSDP-QMMMGPOBSA-N 0 0 175.228 0.428 10 0 ACAERN CC[C@@H](C)N(C)c1nnc(N)o1 233866621 571761199 /nfs/dbraw/zinc/76/11/99/571761199.db2.gz MDJJVFSFMGSHLF-RXMQYKEDSA-N 0 0 170.216 0.887 10 0 ACAERN Cn1cc([C@H](CC(=O)[O-])[NH+](C)C)cn1 70821941 571761239 /nfs/dbraw/zinc/76/12/39/571761239.db2.gz KTVZSLQOHJALCD-QMMMGPOBSA-N 0 0 197.238 0.498 10 0 ACAERN O=C1N[C@H](C2CC2)CCO1 18880625 571761245 /nfs/dbraw/zinc/76/12/45/571761245.db2.gz KTKYQVVFDYYAPJ-LURJTMIESA-N 0 0 141.170 0.895 10 0 ACAERN C[C@H]1CCc2nc(N)[nH]c(=O)c2C1 25970558 571761246 /nfs/dbraw/zinc/76/12/46/571761246.db2.gz HZVJFZZXNQLMQB-YFKPBYRVSA-N 0 0 179.223 0.477 10 0 ACAERN O=C([O-])C[C@@H](C1CC1)[NH+]1CCOCC1 70821433 571761254 /nfs/dbraw/zinc/76/12/54/571761254.db2.gz HKSUHDQPCCGFSN-VIFPVBQESA-N 0 0 199.250 0.572 10 0 ACAERN COC(=O)NCCCc1nnc[nH]1 70819865 571761257 /nfs/dbraw/zinc/76/12/57/571761257.db2.gz HGUGFTPBXHDDLU-UHFFFAOYSA-N 0 0 184.199 0.093 10 0 ACAERN C[C@@H](O)CN(C)CC(C)(F)F 17408395 571761276 /nfs/dbraw/zinc/76/12/76/571761276.db2.gz ALMXBBMLGKEPJH-ZCFIWIBFSA-N 0 0 167.199 0.954 10 0 ACAERN COC(=O)C[C@H](C)N(C)OC 141657227 571761331 /nfs/dbraw/zinc/76/13/31/571761331.db2.gz KAGFRKIXGFPMBR-LURJTMIESA-N 0 0 161.201 0.431 10 0 ACAERN CCO[C@@H](C)[C@H](O)Cc1cnn(C)c1 70829400 571761549 /nfs/dbraw/zinc/76/15/49/571761549.db2.gz PACFWSNGCCPUMF-WCBMZHEXSA-N 0 0 198.266 0.749 10 0 ACAERN CC(C)C[C@@H](C)CNOCC(N)=O 301003611 571761579 /nfs/dbraw/zinc/76/15/79/571761579.db2.gz XMAHZCFKXXAFIB-MRVPVSSYSA-N 0 0 188.271 0.675 10 0 ACAERN CCO[C@H](C)C(=O)[C@H](C)C(=O)OC 70832936 571761589 /nfs/dbraw/zinc/76/15/89/571761589.db2.gz ZHCKFLJKQNITLV-NKWVEPMBSA-N 0 0 188.223 0.790 10 0 ACAERN O=C1C=CC2=NCC=CN12 25936965 571761615 /nfs/dbraw/zinc/76/16/15/571761615.db2.gz ZEAQMYZKXKMBKD-UHFFFAOYSA-N 0 0 134.138 0.311 10 0 ACAERN COC(=O)[C@]1(NC(C)C)CCOC1 70992828 571761621 /nfs/dbraw/zinc/76/16/21/571761621.db2.gz ZRKOYMZBVXPQAO-VIFPVBQESA-N 0 0 187.239 0.317 10 0 ACAERN CCO[C@H](C)[C@H](O)c1cnccn1 70829868 571761638 /nfs/dbraw/zinc/76/16/38/571761638.db2.gz TZGVOTMWLALITR-APPZFPTMSA-N 0 0 182.223 0.935 10 0 ACAERN CC[C@@H](C)C[C@H](NN)C(OC)OC 229481188 571761640 /nfs/dbraw/zinc/76/16/40/571761640.db2.gz MDLNRGADVNVZPD-SFYZADRCSA-N 0 0 190.287 0.873 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1cncnc1 70829542 571761652 /nfs/dbraw/zinc/76/16/52/571761652.db2.gz NBLWDTHHHMMERH-CBAPKCEASA-N 0 0 182.223 0.935 10 0 ACAERN CCO[C@H](C)[C@@H](O)c1cncnc1 70829552 571761697 /nfs/dbraw/zinc/76/16/97/571761697.db2.gz NBLWDTHHHMMERH-VXNVDRBHSA-N 0 0 182.223 0.935 10 0 ACAERN CCO[C@@H](C)[C@@H](O)c1nccn1C 70829480 571761709 /nfs/dbraw/zinc/76/17/09/571761709.db2.gz VMXZPSKGDYIZAV-JGVFFNPUSA-N 0 0 184.239 0.879 10 0 ACAERN COCCc1noc([C@@H](C)C(C)=O)n1 70997261 571761725 /nfs/dbraw/zinc/76/17/25/571761725.db2.gz YKIAQVDPPPNVSE-LURJTMIESA-N 0 0 198.222 0.951 10 0 ACAERN C[NH+](C)C[C@@](C)(F)CC(=O)[O-] 17412515 571761742 /nfs/dbraw/zinc/76/17/42/571761742.db2.gz NZXNRRWKNJIHOG-ZETCQYMHSA-N 0 0 163.192 0.751 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1nccn1C 70829470 571761757 /nfs/dbraw/zinc/76/17/57/571761757.db2.gz VMXZPSKGDYIZAV-YUMQZZPRSA-N 0 0 184.239 0.879 10 0 ACAERN COC(=O)[C@]1(NC2CC2)CCOC1 70992857 571761773 /nfs/dbraw/zinc/76/17/73/571761773.db2.gz ODNPWQRAYZKLHT-VIFPVBQESA-N 0 0 185.223 0.071 10 0 ACAERN CCO[C@H](C)[C@H](O)c1cncnc1 70829546 571761839 /nfs/dbraw/zinc/76/18/39/571761839.db2.gz NBLWDTHHHMMERH-APPZFPTMSA-N 0 0 182.223 0.935 10 0 ACAERN CC[NH+](CC)[C@@]1(C(=O)[O-])CCOC1 70993253 571761894 /nfs/dbraw/zinc/76/18/94/571761894.db2.gz HMHUCENWTPZGBR-VIFPVBQESA-N 0 0 187.239 0.572 10 0 ACAERN CC1(NC(N)=O)CC(F)(F)C1 17424484 571761937 /nfs/dbraw/zinc/76/19/37/571761937.db2.gz HGCJDATXLMKXMH-UHFFFAOYSA-N 0 0 164.155 0.843 10 0 ACAERN O=C1NCC[C@H](C2CC2)O1 18880671 571761955 /nfs/dbraw/zinc/76/19/55/571761955.db2.gz HBZZGVSITIFNQX-ZCFIWIBFSA-N 0 0 141.170 0.895 10 0 ACAERN [NH3+]Cc1cccc2[nH]c(C(=O)[O-])nc12 214624494 571761959 /nfs/dbraw/zinc/76/19/59/571761959.db2.gz AOJXHXCNVBZHSQ-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN O=C1NOC[C@@H](C2CC2)O1 18880691 571762027 /nfs/dbraw/zinc/76/20/27/571762027.db2.gz CAUPGHPQFWZYJB-YFKPBYRVSA-N 0 0 143.142 0.436 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1cncn1C 687799437 571762178 /nfs/dbraw/zinc/76/21/78/571762178.db2.gz DKYPFKTYCKXWKX-VXNVDRBHSA-N 0 0 184.239 0.736 10 0 ACAERN [NH3+]Cc1cccc2c(C(=O)[O-])n[nH]c12 214624874 571762182 /nfs/dbraw/zinc/76/21/82/571762182.db2.gz ZAWWCIIBYKOQAN-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN C[NH+](C)C[C@](C)(F)CC(=O)[O-] 17412516 571762188 /nfs/dbraw/zinc/76/21/88/571762188.db2.gz NZXNRRWKNJIHOG-SSDOTTSWSA-N 0 0 163.192 0.751 10 0 ACAERN COC(=O)[C@H](N)C[C@@H](OC)C1CC1 400245072 571762189 /nfs/dbraw/zinc/76/21/89/571762189.db2.gz YXCCXRNDUZYFLE-HTQZYQBOSA-N 0 0 187.239 0.302 10 0 ACAERN CCO[C@H](C)[C@H](O)Cc1cnn(C)c1 70829403 571762201 /nfs/dbraw/zinc/76/22/01/571762201.db2.gz PACFWSNGCCPUMF-PSASIEDQSA-N 0 0 198.266 0.749 10 0 ACAERN CCO[C@H](C)C(=O)[C@@H](C)C(=O)OC 70832931 571762204 /nfs/dbraw/zinc/76/22/04/571762204.db2.gz ZHCKFLJKQNITLV-RNFRBKRXSA-N 0 0 188.223 0.790 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1ccnn1C 70829645 571762212 /nfs/dbraw/zinc/76/22/12/571762212.db2.gz AZBDURXPRCMGGD-CBAPKCEASA-N 0 0 184.239 0.879 10 0 ACAERN CCO[C@H](C)[C@@H](O)c1cnccn1 70829874 571762240 /nfs/dbraw/zinc/76/22/40/571762240.db2.gz TZGVOTMWLALITR-VXNVDRBHSA-N 0 0 182.223 0.935 10 0 ACAERN CC(=O)CC(=O)NC[C@@]12COC[C@@H]1C2 689349653 571762242 /nfs/dbraw/zinc/76/22/42/571762242.db2.gz ICKYOHRHJWJNLL-WPRPVWTQSA-N 0 0 197.234 0.118 10 0 ACAERN CC(C)C[C@H](C)CNOCC(N)=O 301003612 571762258 /nfs/dbraw/zinc/76/22/58/571762258.db2.gz XMAHZCFKXXAFIB-QMMMGPOBSA-N 0 0 188.271 0.675 10 0 ACAERN COC(=O)[C@@]1(NC(C)C)CCOC1 70992826 571762277 /nfs/dbraw/zinc/76/22/77/571762277.db2.gz ZRKOYMZBVXPQAO-SECBINFHSA-N 0 0 187.239 0.317 10 0 ACAERN CCN[C@@]1(C(=O)OCC)CCOC1 70992839 571762282 /nfs/dbraw/zinc/76/22/82/571762282.db2.gz PZZHOVHSSAIABN-VIFPVBQESA-N 0 0 187.239 0.318 10 0 ACAERN Cc1cc(N)ccc1N(C)CC(N)=O 37268675 571762349 /nfs/dbraw/zinc/76/23/49/571762349.db2.gz RHYSYCWQXFDDQR-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN COCC(=O)Cc1nc(C2CC2)no1 70996885 571762365 /nfs/dbraw/zinc/76/23/65/571762365.db2.gz PWDLQPBCVJWROF-UHFFFAOYSA-N 0 0 196.206 0.705 10 0 ACAERN CC[C@@H](C)[NH2+][C@]1(C(=O)[O-])CCOC1 70993031 571762427 /nfs/dbraw/zinc/76/24/27/571762427.db2.gz HIUVGQJYKZUHRL-VXNVDRBHSA-N 0 0 187.239 0.618 10 0 ACAERN CC[C@H](O)COC[C@H](O)CC 38633911 571762446 /nfs/dbraw/zinc/76/24/46/571762446.db2.gz VKWZWOKLRQWMPC-OCAPTIKFSA-N 0 0 162.229 0.545 10 0 ACAERN C=C/C=C\NC=O 113260591 571767196 /nfs/dbraw/zinc/76/71/96/571767196.db2.gz NZGMXBADPHMBCL-ARJAWSKDSA-N 0 0 97.117 0.432 10 0 ACAERN COC(=O)C[C@](C)(N)C(F)F 17503532 571762547 /nfs/dbraw/zinc/76/25/47/571762547.db2.gz VUBBAGMYZFMLNJ-LURJTMIESA-N 0 0 167.155 0.532 10 0 ACAERN [NH3+]CCC(F)(F)CCC(=O)[O-] 17453350 571762623 /nfs/dbraw/zinc/76/26/23/571762623.db2.gz NFCUWXYXWYSYCZ-UHFFFAOYSA-N 0 0 167.155 0.835 10 0 ACAERN COC(=O)C[C@@](C)(N)C(F)F 17503530 571762635 /nfs/dbraw/zinc/76/26/35/571762635.db2.gz VUBBAGMYZFMLNJ-ZCFIWIBFSA-N 0 0 167.155 0.532 10 0 ACAERN CCOC(=O)[C@@]1(NC2CC2)CCOC1 70992862 571762659 /nfs/dbraw/zinc/76/26/59/571762659.db2.gz XGBVGZYNMUURNX-SNVBAGLBSA-N 0 0 199.250 0.461 10 0 ACAERN C[C@H](O)CN(C)CC(C)(F)F 17408396 571762663 /nfs/dbraw/zinc/76/26/63/571762663.db2.gz ALMXBBMLGKEPJH-LURJTMIESA-N 0 0 167.199 0.954 10 0 ACAERN CC[C@H](C)[NH2+][C@]1(C(=O)[O-])CCOC1 70993032 571762674 /nfs/dbraw/zinc/76/26/74/571762674.db2.gz HIUVGQJYKZUHRL-IONNQARKSA-N 0 0 187.239 0.618 10 0 ACAERN COC(=O)/C(C)=C\OC(C)=O 15975169 571762698 /nfs/dbraw/zinc/76/26/98/571762698.db2.gz CHEDLPKRNKQJIF-PLNGDYQASA-N 0 0 158.153 0.626 10 0 ACAERN COCCc1noc([C@H](C)C(C)=O)n1 70997258 571762720 /nfs/dbraw/zinc/76/27/20/571762720.db2.gz YKIAQVDPPPNVSE-ZCFIWIBFSA-N 0 0 198.222 0.951 10 0 ACAERN O=C1NNC[C@@H](C2CC2)O1 18880679 571762736 /nfs/dbraw/zinc/76/27/36/571762736.db2.gz ZMAKNFGFMBRRDI-YFKPBYRVSA-N 0 0 142.158 0.009 10 0 ACAERN COCc1noc(CC(=O)C(C)C)n1 70997363 571762767 /nfs/dbraw/zinc/76/27/67/571762767.db2.gz RQMLHTQXADWMGV-UHFFFAOYSA-N 0 0 198.222 0.984 10 0 ACAERN CCO[C@H](C)[C@@H](O)c1nccn1C 70829483 571762779 /nfs/dbraw/zinc/76/27/79/571762779.db2.gz VMXZPSKGDYIZAV-HTQZYQBOSA-N 0 0 184.239 0.879 10 0 ACAERN COCCc1noc(C(C)=O)n1 70997279 571762792 /nfs/dbraw/zinc/76/27/92/571762792.db2.gz YEBZDWZTHXDUOY-UHFFFAOYSA-N 0 0 170.168 0.461 10 0 ACAERN O=C1CNc2ccoc2C1 18542326 571766822 /nfs/dbraw/zinc/76/68/22/571766822.db2.gz XVRUIVGIMKVEAR-UHFFFAOYSA-N 0 0 137.138 0.817 10 0 ACAERN COCc1noc([C@@H](C)C(C)=O)n1 70997385 571762873 /nfs/dbraw/zinc/76/28/73/571762873.db2.gz ZQRZBKIGGKMHMN-YFKPBYRVSA-N 0 0 184.195 0.909 10 0 ACAERN CCC[C@H](O)CNc1cnnn1C 301003540 571762877 /nfs/dbraw/zinc/76/28/77/571762877.db2.gz WHLQKZFPYMNAPL-ZETCQYMHSA-N 0 0 184.243 0.388 10 0 ACAERN COCc1noc([C@H](C)C(C)=O)n1 70997382 571762892 /nfs/dbraw/zinc/76/28/92/571762892.db2.gz ZQRZBKIGGKMHMN-RXMQYKEDSA-N 0 0 184.195 0.909 10 0 ACAERN COCc1noc(CC(=O)C2CC2)n1 70997397 571762908 /nfs/dbraw/zinc/76/29/08/571762908.db2.gz RKAFUAOYEZDCFW-UHFFFAOYSA-N 0 0 196.206 0.738 10 0 ACAERN O=C1C[C@@H](CCO)N1C1CC1 18329153 571767112 /nfs/dbraw/zinc/76/71/12/571767112.db2.gz XIEZVVHEHHWSBP-SSDOTTSWSA-N 0 0 155.197 0.132 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1cnccn1 70829864 571762934 /nfs/dbraw/zinc/76/29/34/571762934.db2.gz TZGVOTMWLALITR-CBAPKCEASA-N 0 0 182.223 0.935 10 0 ACAERN CC(C)(C)[C@@H](O)C(F)(F)CN 17430134 571762945 /nfs/dbraw/zinc/76/29/45/571762945.db2.gz JQPBZLWOXLSBKI-RXMQYKEDSA-N 0 0 167.199 0.987 10 0 ACAERN CC[C@@H](O)COC[C@H](O)CC 38633913 571762956 /nfs/dbraw/zinc/76/29/56/571762956.db2.gz VKWZWOKLRQWMPC-HTQZYQBOSA-N 0 0 162.229 0.545 10 0 ACAERN CCO[C@@H](C)C(=O)[C@@H](C)C(=O)OC 70832928 571762957 /nfs/dbraw/zinc/76/29/57/571762957.db2.gz ZHCKFLJKQNITLV-RQJHMYQMSA-N 0 0 188.223 0.790 10 0 ACAERN COC[C@@H](C)[C@H](O)c1cncn1C 687799434 571762968 /nfs/dbraw/zinc/76/29/68/571762968.db2.gz DKYPFKTYCKXWKX-APPZFPTMSA-N 0 0 184.239 0.736 10 0 ACAERN CC[C@H](C)[NH2+][C@@]1(C(=O)[O-])CCOC1 70993036 571763065 /nfs/dbraw/zinc/76/30/65/571763065.db2.gz HIUVGQJYKZUHRL-CBAPKCEASA-N 0 0 187.239 0.618 10 0 ACAERN CCOC(=O)CC(=O)[C@@H](C)OCC 70832988 571763070 /nfs/dbraw/zinc/76/30/70/571763070.db2.gz XNTAAPJYWSSIGZ-SSDOTTSWSA-N 0 0 188.223 0.934 10 0 ACAERN CO[C@@H](C)[C@H](NN)c1cnccc1N 229497532 571763090 /nfs/dbraw/zinc/76/30/90/571763090.db2.gz SQTRJHCVZSLCPC-RCOVLWMOSA-N 0 0 196.254 0.203 10 0 ACAERN CCOC(=O)[C@]1(NC2CC2)CCOC1 70992859 571763102 /nfs/dbraw/zinc/76/31/02/571763102.db2.gz XGBVGZYNMUURNX-JTQLQIEISA-N 0 0 199.250 0.461 10 0 ACAERN COCc1noc(CCC(C)=O)n1 70997375 571763105 /nfs/dbraw/zinc/76/31/05/571763105.db2.gz CZOFVTFILDOZBM-UHFFFAOYSA-N 0 0 184.195 0.738 10 0 ACAERN CCc1noc(C[C@@H](O)COC)n1 70998495 571765096 /nfs/dbraw/zinc/76/50/96/571765096.db2.gz SFBXZNJMQBDQBM-ZCFIWIBFSA-N 0 0 186.211 0.182 10 0 ACAERN Cc1ccc(N(C)CC(N)=O)c(N)c1 37268673 571763637 /nfs/dbraw/zinc/76/36/37/571763637.db2.gz ZXHUMEIATZSULX-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN CC(=O)CC(=O)NC[C@]12COC[C@H]1C2 689349645 571763193 /nfs/dbraw/zinc/76/31/93/571763193.db2.gz ICKYOHRHJWJNLL-PSASIEDQSA-N 0 0 197.234 0.118 10 0 ACAERN COC(C)(C)[C@H](C)NC(N)=O 17711902 571763638 /nfs/dbraw/zinc/76/36/38/571763638.db2.gz RWUUHSZTYYLKQJ-YFKPBYRVSA-N 0 0 160.217 0.468 10 0 ACAERN CCOC(=O)CC(=O)[C@H](C)OCC 70832985 571763263 /nfs/dbraw/zinc/76/32/63/571763263.db2.gz XNTAAPJYWSSIGZ-ZETCQYMHSA-N 0 0 188.223 0.934 10 0 ACAERN CCO[C@@H](C)[C@@H](O)Cc1cnn(C)c1 70829406 571763284 /nfs/dbraw/zinc/76/32/84/571763284.db2.gz PACFWSNGCCPUMF-WPRPVWTQSA-N 0 0 198.266 0.749 10 0 ACAERN CCO[C@H](C)[C@@H](O)c1ccnn1C 70829653 571763324 /nfs/dbraw/zinc/76/33/24/571763324.db2.gz AZBDURXPRCMGGD-VXNVDRBHSA-N 0 0 184.239 0.879 10 0 ACAERN CCC([NH3+])(CC)C(=O)[N-]OC(C)C 393433294 571763327 /nfs/dbraw/zinc/76/33/27/571763327.db2.gz QZRYPYXURLIERG-UHFFFAOYSA-N 0 0 188.271 0.960 10 0 ACAERN CCO[C@H](C)[C@@H](O)c1cnn(C)c1 70829390 571763364 /nfs/dbraw/zinc/76/33/64/571763364.db2.gz USGJJPHAPADFLU-VXNVDRBHSA-N 0 0 184.239 0.879 10 0 ACAERN CCc1noc(CC(=O)COC)n1 70996927 571763407 /nfs/dbraw/zinc/76/34/07/571763407.db2.gz NVKXDGKEPMJTMA-UHFFFAOYSA-N 0 0 184.195 0.390 10 0 ACAERN COCC(=O)Cc1nc(C(C)C)no1 70996842 571763415 /nfs/dbraw/zinc/76/34/15/571763415.db2.gz JERDMHXNADQBIL-UHFFFAOYSA-N 0 0 198.222 0.951 10 0 ACAERN CCO[C@@H](C)[C@@H](O)c1cnccn1 70829870 571763438 /nfs/dbraw/zinc/76/34/38/571763438.db2.gz TZGVOTMWLALITR-IONNQARKSA-N 0 0 182.223 0.935 10 0 ACAERN NC(=O)CC(=O)Oc1ccccc1 113248323 571763510 /nfs/dbraw/zinc/76/35/10/571763510.db2.gz TWJATPQGHOPEOX-UHFFFAOYSA-N 0 0 179.175 0.467 10 0 ACAERN COCc1noc([C@@H](C)[C@H](C)O)n1 70999458 571765791 /nfs/dbraw/zinc/76/57/91/571765791.db2.gz KHMLIPXRMJINMR-WDSKDSINSA-N 0 0 186.211 0.700 10 0 ACAERN CCCCn1c(C)nnc1N 205946559 571763554 /nfs/dbraw/zinc/76/35/54/571763554.db2.gz HRSUIVQLNNFCDW-UHFFFAOYSA-N 0 0 154.217 0.969 10 0 ACAERN C[NH+](C)C(C)(C)/C=C\C(=O)[O-] 17553667 571763572 /nfs/dbraw/zinc/76/35/72/571763572.db2.gz AFZGOWUCERLSOY-WAYWQWQTSA-N 0 0 157.213 0.967 10 0 ACAERN CC[C@@H](C)[NH2+][C@@]1(C(=O)[O-])CCOC1 70993034 571763573 /nfs/dbraw/zinc/76/35/73/571763573.db2.gz HIUVGQJYKZUHRL-APPZFPTMSA-N 0 0 187.239 0.618 10 0 ACAERN COCC(=O)Cc1nc(C)no1 70996773 571763583 /nfs/dbraw/zinc/76/35/83/571763583.db2.gz YTNLSZWPHFYPED-UHFFFAOYSA-N 0 0 170.168 0.136 10 0 ACAERN CCC(F)(F)CNCC(N)=O 17621572 571763584 /nfs/dbraw/zinc/76/35/84/571763584.db2.gz IFDHBUPFTHQLCJ-UHFFFAOYSA-N 0 0 166.171 0.107 10 0 ACAERN NC(=O)c1cc(Cl)cc[n+]1[O-] 206046394 571763598 /nfs/dbraw/zinc/76/35/98/571763598.db2.gz FPLXHOGFPFJERP-UHFFFAOYSA-N 0 0 172.571 0.072 10 0 ACAERN COC(=O)[C@@H](N)C[C@@H](OC)C1CC1 400245074 571763609 /nfs/dbraw/zinc/76/36/09/571763609.db2.gz YXCCXRNDUZYFLE-JGVFFNPUSA-N 0 0 187.239 0.302 10 0 ACAERN NCc1nc2ccoc2o1 18492199 571769355 /nfs/dbraw/zinc/76/93/55/571769355.db2.gz YIABVXGTRZVVEB-UHFFFAOYSA-N 0 0 138.126 0.880 10 0 ACAERN COC[C@@H](C)OC(C)(C)CO 17666066 571763657 /nfs/dbraw/zinc/76/36/57/571763657.db2.gz SOWKYDLAECBKLV-SSDOTTSWSA-N 0 0 162.229 0.809 10 0 ACAERN CCO[C@@H](C)C(=O)[C@H](C)C(=O)OC 70832933 571763684 /nfs/dbraw/zinc/76/36/84/571763684.db2.gz ZHCKFLJKQNITLV-BQBZGAKWSA-N 0 0 188.223 0.790 10 0 ACAERN CCO[C@H](C)[C@H](O)c1ccnn1C 70829647 571763703 /nfs/dbraw/zinc/76/37/03/571763703.db2.gz AZBDURXPRCMGGD-APPZFPTMSA-N 0 0 184.239 0.879 10 0 ACAERN CCC[C@@H](C)COC[C@H](O)CO 113250277 571763808 /nfs/dbraw/zinc/76/38/08/571763808.db2.gz XXNFGHXIGOPNEW-RKDXNWHRSA-N 0 0 176.256 0.792 10 0 ACAERN COc1cc(Nc2ncc[nH]2)nn1C 301003326 571763832 /nfs/dbraw/zinc/76/38/32/571763832.db2.gz YJEMROLFWYLENX-UHFFFAOYSA-N 0 0 193.210 0.895 10 0 ACAERN COC[C@H](C)[C@@H](O)c1cncn1C 687799436 571763874 /nfs/dbraw/zinc/76/38/74/571763874.db2.gz DKYPFKTYCKXWKX-IONNQARKSA-N 0 0 184.239 0.736 10 0 ACAERN CCOC(=O)CC(C)(C)CO 17673493 571763875 /nfs/dbraw/zinc/76/38/75/571763875.db2.gz WBEGHEZRFWBEEQ-UHFFFAOYSA-N 0 0 160.213 0.958 10 0 ACAERN CC(=O)CCC[C@@](C)(O)CO 17621055 571763901 /nfs/dbraw/zinc/76/39/01/571763901.db2.gz WLHLKKSUZSHNRM-MRVPVSSYSA-N 0 0 160.213 0.489 10 0 ACAERN COC(=O)[C@@]1(NC2CC2)CCOC1 70992858 571763923 /nfs/dbraw/zinc/76/39/23/571763923.db2.gz ODNPWQRAYZKLHT-SECBINFHSA-N 0 0 185.223 0.071 10 0 ACAERN O=C1N[C@@H]2CC=CC=C[C@@H]12 26277724 571763945 /nfs/dbraw/zinc/76/39/45/571763945.db2.gz BBFFKJZDHLADAC-RNFRBKRXSA-N 0 0 135.166 0.617 10 0 ACAERN CCO[C@@H](C)[C@@H](O)c1cncnc1 70829549 571763990 /nfs/dbraw/zinc/76/39/90/571763990.db2.gz NBLWDTHHHMMERH-IONNQARKSA-N 0 0 182.223 0.935 10 0 ACAERN CCc1[nH][nH]c(=O)c1CO 17792972 571763992 /nfs/dbraw/zinc/76/39/92/571763992.db2.gz BLJRUOJMURDRJJ-UHFFFAOYSA-N 0 0 142.158 0.170 10 0 ACAERN CCC(=O)Cc1nc(CCOC)no1 70997239 571763993 /nfs/dbraw/zinc/76/39/93/571763993.db2.gz KMOXPQIWWRVYBJ-UHFFFAOYSA-N 0 0 198.222 0.780 10 0 ACAERN COCCc1noc(CCC(C)=O)n1 70997254 571764018 /nfs/dbraw/zinc/76/40/18/571764018.db2.gz NMXQNBJESDIHQX-UHFFFAOYSA-N 0 0 198.222 0.780 10 0 ACAERN Cn1c(N)nc2c(O)cccc2c1=O 214624411 571764020 /nfs/dbraw/zinc/76/40/20/571764020.db2.gz SUVPFJRGVMTHSP-UHFFFAOYSA-N 0 0 191.190 0.221 10 0 ACAERN CCO[C@@H](C)[C@@H](O)c1ccnn1C 70829650 571764033 /nfs/dbraw/zinc/76/40/33/571764033.db2.gz AZBDURXPRCMGGD-IONNQARKSA-N 0 0 184.239 0.879 10 0 ACAERN CC[NH+](CC)[C@]1(C(=O)[O-])CCOC1 70993251 571764035 /nfs/dbraw/zinc/76/40/35/571764035.db2.gz HMHUCENWTPZGBR-SECBINFHSA-N 0 0 187.239 0.572 10 0 ACAERN CC(=O)CCC[C@](C)(O)CO 17621057 571764082 /nfs/dbraw/zinc/76/40/82/571764082.db2.gz WLHLKKSUZSHNRM-QMMMGPOBSA-N 0 0 160.213 0.489 10 0 ACAERN COC(C)(C)[C@@H](C)NC(N)=O 17711898 571764126 /nfs/dbraw/zinc/76/41/26/571764126.db2.gz RWUUHSZTYYLKQJ-RXMQYKEDSA-N 0 0 160.217 0.468 10 0 ACAERN CCN[C@]1(C(=O)OCC)CCOC1 70992838 571764131 /nfs/dbraw/zinc/76/41/31/571764131.db2.gz PZZHOVHSSAIABN-SECBINFHSA-N 0 0 187.239 0.318 10 0 ACAERN CCO[C@H](C)[C@H](O)c1nccn1C 70829475 571764184 /nfs/dbraw/zinc/76/41/84/571764184.db2.gz VMXZPSKGDYIZAV-SFYZADRCSA-N 0 0 184.239 0.879 10 0 ACAERN CCCc1noc(CC(=O)COC)n1 70997030 571764187 /nfs/dbraw/zinc/76/41/87/571764187.db2.gz UXYLMAMJVWTIGG-UHFFFAOYSA-N 0 0 198.222 0.780 10 0 ACAERN OC[C@@]1(NCC(F)(F)F)CCOC1 70993288 571764194 /nfs/dbraw/zinc/76/41/94/571764194.db2.gz USYYIXJKNKRPIK-LURJTMIESA-N 0 0 199.172 0.290 10 0 ACAERN O=C1N[C@@H]2C=CCCC[C@H]12 26272382 571764297 /nfs/dbraw/zinc/76/42/97/571764297.db2.gz WAKQJZSBYYVQOQ-NKWVEPMBSA-N 0 0 137.182 0.841 10 0 ACAERN CC[C@](C)(O)CN1CCN(C)C1=O 687799161 571766779 /nfs/dbraw/zinc/76/67/79/571766779.db2.gz JTJIAJYBECRCLR-VIFPVBQESA-N 0 0 186.255 0.515 10 0 ACAERN FC(F)OCCn1nn[n-]c1=S 398259237 571764312 /nfs/dbraw/zinc/76/43/12/571764312.db2.gz SDHVTRVYTXYHSL-UHFFFAOYSA-N 0 0 196.182 0.201 10 0 ACAERN O=C1N[C@H]2C=CCCC[C@@H]12 26272400 571764361 /nfs/dbraw/zinc/76/43/61/571764361.db2.gz WAKQJZSBYYVQOQ-RQJHMYQMSA-N 0 0 137.182 0.841 10 0 ACAERN O=C1N[C@@H]2CC=CC=C[C@H]12 26277710 571764367 /nfs/dbraw/zinc/76/43/67/571764367.db2.gz BBFFKJZDHLADAC-NKWVEPMBSA-N 0 0 135.166 0.617 10 0 ACAERN CCC[C@H](C)COC[C@H](O)CO 113250279 571764381 /nfs/dbraw/zinc/76/43/81/571764381.db2.gz XXNFGHXIGOPNEW-DTWKUNHWSA-N 0 0 176.256 0.792 10 0 ACAERN CC[C@H]1CCNN1 142011526 571764385 /nfs/dbraw/zinc/76/43/85/571764385.db2.gz JYBYRRDIXAOBCA-YFKPBYRVSA-N 0 0 100.165 0.263 10 0 ACAERN CCn1nnc(C2CC2)c1N 18594109 571766784 /nfs/dbraw/zinc/76/67/84/571766784.db2.gz YNAGBQWLQJWGBA-UHFFFAOYSA-N 0 0 152.201 0.758 10 0 ACAERN NCC(F)(F)CNCC(F)F 17618568 571764544 /nfs/dbraw/zinc/76/45/44/571764544.db2.gz YORZYFYGUZPMRX-UHFFFAOYSA-N 0 0 174.141 0.435 10 0 ACAERN CCC[C@@H](C)COC[C@@H](O)CO 113250272 571764574 /nfs/dbraw/zinc/76/45/74/571764574.db2.gz XXNFGHXIGOPNEW-BDAKNGLRSA-N 0 0 176.256 0.792 10 0 ACAERN CCOC(=O)c1nccn1COC 141959159 571764600 /nfs/dbraw/zinc/76/46/00/571764600.db2.gz DBEDVBXKVMKTNT-UHFFFAOYSA-N 0 0 184.195 0.664 10 0 ACAERN CCc1noc(C[C@H](O)CC)n1 70998468 571764649 /nfs/dbraw/zinc/76/46/49/571764649.db2.gz MOQUHKDJXFCINX-ZCFIWIBFSA-N 0 0 170.212 0.945 10 0 ACAERN CO[C@@H](C)[C@H](NN)c1cncnc1 229495094 571764669 /nfs/dbraw/zinc/76/46/69/571764669.db2.gz YSSLAQMPORRNLF-XPUUQOCRSA-N 0 0 182.227 0.016 10 0 ACAERN CC(C)C[C@H](O)C(F)(F)CN 17701778 571764747 /nfs/dbraw/zinc/76/47/47/571764747.db2.gz ZWICRPYKSNRMBK-LURJTMIESA-N 0 0 167.199 0.987 10 0 ACAERN CCc1noc(C[C@H](O)COC)n1 70998491 571764780 /nfs/dbraw/zinc/76/47/80/571764780.db2.gz SFBXZNJMQBDQBM-LURJTMIESA-N 0 0 186.211 0.182 10 0 ACAERN CCn1c(CO)cnc1C 17810682 571764798 /nfs/dbraw/zinc/76/47/98/571764798.db2.gz SHYUBEYWWSUDDR-UHFFFAOYSA-N 0 0 140.186 0.704 10 0 ACAERN CCCn1cnnc1C(=O)OCC 71009395 571764807 /nfs/dbraw/zinc/76/48/07/571764807.db2.gz BKONIKVFFMAAMX-UHFFFAOYSA-N 0 0 183.211 0.865 10 0 ACAERN CCc1noc(C[C@H](O)C(F)F)n1 70998527 571764818 /nfs/dbraw/zinc/76/48/18/571764818.db2.gz VFJDTMJJDUDIBQ-BYPYZUCNSA-N 0 0 192.165 0.801 10 0 ACAERN COC[C@@H](O)CC(C)(C)OC 17648055 571764876 /nfs/dbraw/zinc/76/48/76/571764876.db2.gz QJONDURPASIUSC-ZETCQYMHSA-N 0 0 162.229 0.809 10 0 ACAERN CCc1noc(C[C@@H](O)CC)n1 70998471 571764929 /nfs/dbraw/zinc/76/49/29/571764929.db2.gz MOQUHKDJXFCINX-LURJTMIESA-N 0 0 170.212 0.945 10 0 ACAERN Cc1cc(CO)ncc1O 38415723 571764963 /nfs/dbraw/zinc/76/49/63/571764963.db2.gz RGDXNHQUBNYGLG-UHFFFAOYSA-N 0 0 139.154 0.588 10 0 ACAERN CC[C@H](O)COC[C@@H](O)CC 38633915 571764982 /nfs/dbraw/zinc/76/49/82/571764982.db2.gz VKWZWOKLRQWMPC-YUMQZZPRSA-N 0 0 162.229 0.545 10 0 ACAERN [NH3+]Cc1ccc2c(C(=O)[O-])n[nH]c2c1 214624949 571765011 /nfs/dbraw/zinc/76/50/11/571765011.db2.gz JMLLHSNJUYEQNO-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN CO[C@H](C)[C@H](CC1CC1)NN 229491929 571765020 /nfs/dbraw/zinc/76/50/20/571765020.db2.gz WEEIZSMTKHWMAH-SVRRBLITSA-N 0 0 158.245 0.653 10 0 ACAERN CC[C@@H](O)Cc1nc(COC)no1 70999412 571765026 /nfs/dbraw/zinc/76/50/26/571765026.db2.gz WXGIPQPNKPMQQV-ZCFIWIBFSA-N 0 0 186.211 0.529 10 0 ACAERN CO[C@H](C)[C@H](NN)c1cnccc1C 229500383 571765060 /nfs/dbraw/zinc/76/50/60/571765060.db2.gz SENKPAHDCGYFME-SCZZXKLOSA-N 0 0 195.266 0.929 10 0 ACAERN OCC(F)(F)CNCC(F)F 17618570 571765061 /nfs/dbraw/zinc/76/50/61/571765061.db2.gz BXGQJAFTAVIHEA-UHFFFAOYSA-N 0 0 175.125 0.469 10 0 ACAERN Nc1cnnc(C2CC2)c1 18899211 571765099 /nfs/dbraw/zinc/76/50/99/571765099.db2.gz PFMVFONKOGDQES-UHFFFAOYSA-N 0 0 135.170 0.936 10 0 ACAERN CC1=Nc2ncncc2NC(=O)C1 206037839 571765077 /nfs/dbraw/zinc/76/50/77/571765077.db2.gz YJGBWDDRXSSDFU-UHFFFAOYSA-N 0 0 176.179 0.911 10 0 ACAERN [NH3+]Cc1ccc2nc(C(=O)[O-])[nH]c2c1 214624567 571765105 /nfs/dbraw/zinc/76/51/05/571765105.db2.gz FIAXVHXOEDXXFT-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN CO[C@@H](C)[C@@H](NN)c1cnccc1C 229500358 571765119 /nfs/dbraw/zinc/76/51/19/571765119.db2.gz SENKPAHDCGYFME-WCBMZHEXSA-N 0 0 195.266 0.929 10 0 ACAERN O[C@H](c1cccnn1)C1CC1 17787054 571765125 /nfs/dbraw/zinc/76/51/25/571765125.db2.gz FKCODAWDJQDKQP-QMMMGPOBSA-N 0 0 150.181 0.920 10 0 ACAERN COC(C)(C)[C@H](C)NC(C)=O 17711889 571765131 /nfs/dbraw/zinc/76/51/31/571765131.db2.gz MWDHIBPCBOSPHO-LURJTMIESA-N 0 0 159.229 0.936 10 0 ACAERN COC(=O)[C@H](N)C[C@H](OC)C1CC1 400245075 571765166 /nfs/dbraw/zinc/76/51/66/571765166.db2.gz YXCCXRNDUZYFLE-SFYZADRCSA-N 0 0 187.239 0.302 10 0 ACAERN COCCc1noc(C[C@H](C)O)n1 70999122 571765132 /nfs/dbraw/zinc/76/51/32/571765132.db2.gz OLFDKLBQQBERKU-LURJTMIESA-N 0 0 186.211 0.182 10 0 ACAERN COC(C)(C)[C@@H](C)NC(C)=O 17711886 571765134 /nfs/dbraw/zinc/76/51/34/571765134.db2.gz MWDHIBPCBOSPHO-ZCFIWIBFSA-N 0 0 159.229 0.936 10 0 ACAERN Cc1nccn1-c1nn(C)cc1C=O 712445290 571765137 /nfs/dbraw/zinc/76/51/37/571765137.db2.gz PUDGDSMLOYEIGZ-UHFFFAOYSA-N 0 0 190.206 0.727 10 0 ACAERN COCCc1nc(C2CC2)cc(=O)[nH]1 71003489 571765138 /nfs/dbraw/zinc/76/51/38/571765138.db2.gz SCFHLHBUTWJJQL-UHFFFAOYSA-N 0 0 194.234 0.836 10 0 ACAERN O=C([O-])[C@H]1CCC12CC[NH2+]CC2 141897645 571765150 /nfs/dbraw/zinc/76/51/50/571765150.db2.gz FHDAIYUHAPSICQ-SSDOTTSWSA-N 0 0 169.224 0.851 10 0 ACAERN CCn1c(N)cnc1OC 17810975 571765156 /nfs/dbraw/zinc/76/51/56/571765156.db2.gz GGTYUEQWFHTBLE-UHFFFAOYSA-N 0 0 141.174 0.494 10 0 ACAERN Nc1nncc(C2CC2)n1 18887651 571765222 /nfs/dbraw/zinc/76/52/22/571765222.db2.gz LYLFJRMHJQSURU-UHFFFAOYSA-N 0 0 136.158 0.331 10 0 ACAERN O=C1N[C@H]2CC=CC=C[C@H]12 26277717 571765225 /nfs/dbraw/zinc/76/52/25/571765225.db2.gz BBFFKJZDHLADAC-BQBZGAKWSA-N 0 0 135.166 0.617 10 0 ACAERN CC[C@@](C)(O)CN1CCN(C)C1=O 687799160 571765247 /nfs/dbraw/zinc/76/52/47/571765247.db2.gz JTJIAJYBECRCLR-SECBINFHSA-N 0 0 186.255 0.515 10 0 ACAERN CC(C)C[C@@H](O)C(F)(F)CN 17701776 571765249 /nfs/dbraw/zinc/76/52/49/571765249.db2.gz ZWICRPYKSNRMBK-ZCFIWIBFSA-N 0 0 167.199 0.987 10 0 ACAERN CCN[C@@H](C)c1nc(CCOC)no1 71002159 571765253 /nfs/dbraw/zinc/76/52/53/571765253.db2.gz XEFLYMCQJXHMDM-ZETCQYMHSA-N 0 0 199.254 0.929 10 0 ACAERN COCc1noc(C[C@@H](O)C2CC2)n1 70999480 571765268 /nfs/dbraw/zinc/76/52/68/571765268.db2.gz LMBOKCLKLYWDEV-SSDOTTSWSA-N 0 0 198.222 0.529 10 0 ACAERN CC(C)(C)OC(=O)[C@H]1C[C@@H]1O 18671448 571766834 /nfs/dbraw/zinc/76/68/34/571766834.db2.gz OJEYFQWTERMUQP-WDSKDSINSA-N 0 0 158.197 0.709 10 0 ACAERN COCc1noc([C@@H](C)[C@@H](C)O)n1 70999453 571765315 /nfs/dbraw/zinc/76/53/15/571765315.db2.gz KHMLIPXRMJINMR-NTSWFWBYSA-N 0 0 186.211 0.700 10 0 ACAERN Cn1c(N)nc2cc(O)ccc2c1=O 214624337 571765340 /nfs/dbraw/zinc/76/53/40/571765340.db2.gz OOQBWVIGILEZAZ-UHFFFAOYSA-N 0 0 191.190 0.221 10 0 ACAERN COCc1noc([C@H](C)[C@@H](C)O)n1 70999450 571765385 /nfs/dbraw/zinc/76/53/85/571765385.db2.gz KHMLIPXRMJINMR-PHDIDXHHSA-N 0 0 186.211 0.700 10 0 ACAERN COCc1noc(CC[C@H](C)O)n1 70999442 571765423 /nfs/dbraw/zinc/76/54/23/571765423.db2.gz PRDNRRSIJIYOEE-LURJTMIESA-N 0 0 186.211 0.529 10 0 ACAERN CCCNC(=O)n1cccn1 26175571 571765447 /nfs/dbraw/zinc/76/54/47/571765447.db2.gz QHKYPGLTRMUGNT-UHFFFAOYSA-N 0 0 153.185 0.851 10 0 ACAERN CCc1noc(C[C@H](O)C2CC2)n1 70998533 571765482 /nfs/dbraw/zinc/76/54/82/571765482.db2.gz FAYLQLKNXUSWBR-ZETCQYMHSA-N 0 0 182.223 0.945 10 0 ACAERN COC[C@H](C)OC(C)(C)CO 17666067 571765524 /nfs/dbraw/zinc/76/55/24/571765524.db2.gz SOWKYDLAECBKLV-ZETCQYMHSA-N 0 0 162.229 0.809 10 0 ACAERN CCN(C(N)=O)C(C)(C)CO 17577841 571765586 /nfs/dbraw/zinc/76/55/86/571765586.db2.gz HGVFBSLGTLTLBB-UHFFFAOYSA-N 0 0 160.217 0.158 10 0 ACAERN O=C1N[C@H]2C=CCCC[C@H]12 26272389 571765623 /nfs/dbraw/zinc/76/56/23/571765623.db2.gz WAKQJZSBYYVQOQ-BQBZGAKWSA-N 0 0 137.182 0.841 10 0 ACAERN O[C@@H](c1cccnn1)C1CC1 17787057 571765664 /nfs/dbraw/zinc/76/56/64/571765664.db2.gz FKCODAWDJQDKQP-MRVPVSSYSA-N 0 0 150.181 0.920 10 0 ACAERN CCCNC(=O)n1cncn1 26182814 571765727 /nfs/dbraw/zinc/76/57/27/571765727.db2.gz VSTBYCBDUJLIHZ-UHFFFAOYSA-N 0 0 154.173 0.246 10 0 ACAERN CCC(F)(F)C[NH2+]CC(=O)[O-] 17621580 571765744 /nfs/dbraw/zinc/76/57/44/571765744.db2.gz JLXRHLCJNVQJCC-UHFFFAOYSA-N 0 0 167.155 0.706 10 0 ACAERN [NH3+]Cc1nc2c(C(=O)[O-])cccc2[nH]1 214624643 571765745 /nfs/dbraw/zinc/76/57/45/571765745.db2.gz GBYZMRTZRSIDCH-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN CCc1noc(CC[C@H](C)O)n1 70998500 571765781 /nfs/dbraw/zinc/76/57/81/571765781.db2.gz OAVBGQRWQBEPAG-LURJTMIESA-N 0 0 170.212 0.945 10 0 ACAERN CCOC(=O)c1nncn1CC 71009393 571765788 /nfs/dbraw/zinc/76/57/88/571765788.db2.gz DWXGFLXWECCAKH-UHFFFAOYSA-N 0 0 169.184 0.475 10 0 ACAERN COCc1noc(CC[C@@H](C)O)n1 70999444 571765819 /nfs/dbraw/zinc/76/58/19/571765819.db2.gz PRDNRRSIJIYOEE-ZCFIWIBFSA-N 0 0 186.211 0.529 10 0 ACAERN COC[C@@H](O)Cc1nc(C2CC2)no1 70998361 571765841 /nfs/dbraw/zinc/76/58/41/571765841.db2.gz ICUCOWTUSGUWSV-ZETCQYMHSA-N 0 0 198.222 0.497 10 0 ACAERN C[C@@H](O)C(C)(C)/C=C\C(N)=O 17552889 571765860 /nfs/dbraw/zinc/76/58/60/571765860.db2.gz LUNYCWPAIYTGKN-WWVFMHICSA-N 0 0 157.213 0.435 10 0 ACAERN COc1n[nH]c(C)c1C=O 17812792 571765869 /nfs/dbraw/zinc/76/58/69/571765869.db2.gz RZHRVRKRFGBRPN-UHFFFAOYSA-N 0 0 140.142 0.539 10 0 ACAERN O=c1nncc(C2CC2)[nH]1 18887653 571765920 /nfs/dbraw/zinc/76/59/20/571765920.db2.gz ZPOAQHKDUHKLFW-UHFFFAOYSA-N 0 0 137.142 0.042 10 0 ACAERN CCOC(=O)NCCn1nccn1 113246141 571765950 /nfs/dbraw/zinc/76/59/50/571765950.db2.gz WUSUKUMXFOWMOR-UHFFFAOYSA-N 0 0 184.199 0.024 10 0 ACAERN COC[C@H](O)Cc1nc(C2CC2)no1 70998359 571765980 /nfs/dbraw/zinc/76/59/80/571765980.db2.gz ICUCOWTUSGUWSV-SSDOTTSWSA-N 0 0 198.222 0.497 10 0 ACAERN CCC[C@H](C)COC[C@@H](O)CO 113250275 571765999 /nfs/dbraw/zinc/76/59/99/571765999.db2.gz XXNFGHXIGOPNEW-IUCAKERBSA-N 0 0 176.256 0.792 10 0 ACAERN O=Cc1cn2ccoc2n1 18484310 571766943 /nfs/dbraw/zinc/76/69/43/571766943.db2.gz VHGUJKHBPYGIQT-UHFFFAOYSA-N 0 0 136.110 0.740 10 0 ACAERN CCc1noc(CC[C@@H](C)O)n1 70998496 571766148 /nfs/dbraw/zinc/76/61/48/571766148.db2.gz OAVBGQRWQBEPAG-ZCFIWIBFSA-N 0 0 170.212 0.945 10 0 ACAERN O=C1N[C@@H]2C=CCCC[C@@H]12 26272394 571766161 /nfs/dbraw/zinc/76/61/61/571766161.db2.gz WAKQJZSBYYVQOQ-RNFRBKRXSA-N 0 0 137.182 0.841 10 0 ACAERN CCc1noc(C[C@@H](O)C(F)F)n1 70998532 571766173 /nfs/dbraw/zinc/76/61/73/571766173.db2.gz VFJDTMJJDUDIBQ-SCSAIBSYSA-N 0 0 192.165 0.801 10 0 ACAERN COc1nc(N)nc2ccc(O)cc12 214623879 571766179 /nfs/dbraw/zinc/76/61/79/571766179.db2.gz HHXJCGMUWONZBD-UHFFFAOYSA-N 0 0 191.190 0.926 10 0 ACAERN COCc1noc(C[C@H](O)C2CC2)n1 70999477 571766234 /nfs/dbraw/zinc/76/62/34/571766234.db2.gz LMBOKCLKLYWDEV-ZETCQYMHSA-N 0 0 198.222 0.529 10 0 ACAERN CC(C)(C)[NH2+][C@H]1C[C@@H]1C(=O)[O-] 18670181 571766425 /nfs/dbraw/zinc/76/64/25/571766425.db2.gz QSFNYGYWDRNXOP-WDSKDSINSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@H]1CCn2cnnc2C1 18558616 571766492 /nfs/dbraw/zinc/76/64/92/571766492.db2.gz SYEMASDWMYZVSD-LURJTMIESA-N 0 0 137.186 0.860 10 0 ACAERN CC(C)(C)OC(=O)[C@H]1C[C@H]1O 18671450 571766503 /nfs/dbraw/zinc/76/65/03/571766503.db2.gz OJEYFQWTERMUQP-NTSWFWBYSA-N 0 0 158.197 0.709 10 0 ACAERN CCc1cc2n(n1)CCN2 18482274 571766534 /nfs/dbraw/zinc/76/65/34/571766534.db2.gz NJEPSIJJJNOLFW-UHFFFAOYSA-N 0 0 137.186 0.871 10 0 ACAERN CCN[C@H](C)c1nc(CCOC)no1 71002161 571766549 /nfs/dbraw/zinc/76/65/49/571766549.db2.gz XEFLYMCQJXHMDM-SSDOTTSWSA-N 0 0 199.254 0.929 10 0 ACAERN O[C@@H]1CC[C@@H]2OCC[C@@H]2C1 18504712 571766579 /nfs/dbraw/zinc/76/65/79/571766579.db2.gz XGNZDJCUKZSOFF-PRJMDXOYSA-N 0 0 142.198 0.936 10 0 ACAERN CCc1cnn(C)c1CO 19051123 571766591 /nfs/dbraw/zinc/76/65/91/571766591.db2.gz CMPFHVPNGPNHAI-UHFFFAOYSA-N 0 0 140.186 0.475 10 0 ACAERN CC[C@H](O)Cc1nc(COC)no1 70999409 571766592 /nfs/dbraw/zinc/76/65/92/571766592.db2.gz WXGIPQPNKPMQQV-LURJTMIESA-N 0 0 186.211 0.529 10 0 ACAERN O=Cc1nc2c[nH][nH]c-2n1 18474620 571766633 /nfs/dbraw/zinc/76/66/33/571766633.db2.gz YBRZBGJTQSTAGL-UHFFFAOYSA-N 0 0 136.114 0.099 10 0 ACAERN COCc1noc([C@H](C)[C@H](C)O)n1 70999455 571766659 /nfs/dbraw/zinc/76/66/59/571766659.db2.gz KHMLIPXRMJINMR-RITPCOANSA-N 0 0 186.211 0.700 10 0 ACAERN O=C1COc2occc2N1 18616572 571766686 /nfs/dbraw/zinc/76/66/86/571766686.db2.gz CQHFBPHZSJNIPF-UHFFFAOYSA-N 0 0 139.110 0.611 10 0 ACAERN CCc1noc(C[C@@H](O)C2CC2)n1 70998534 571766688 /nfs/dbraw/zinc/76/66/88/571766688.db2.gz FAYLQLKNXUSWBR-SSDOTTSWSA-N 0 0 182.223 0.945 10 0 ACAERN CCOC(=O)c1nncn1C1CC1 71009400 571766692 /nfs/dbraw/zinc/76/66/92/571766692.db2.gz AJKXXPFOYQZURE-UHFFFAOYSA-N 0 0 181.195 0.790 10 0 ACAERN CCc1c(CN(C)C)nn(C)c1N 26511928 571767607 /nfs/dbraw/zinc/76/76/07/571767607.db2.gz IOXGTDFQQJDBRG-UHFFFAOYSA-N 0 0 182.271 0.626 10 0 ACAERN C[C@@H]1CNc2n[nH]cc2N1 18557614 571766764 /nfs/dbraw/zinc/76/67/64/571766764.db2.gz VZKQJSGQFCBPLK-SCSAIBSYSA-N 0 0 138.174 0.636 10 0 ACAERN OCCc1ccnn1C1CC1 17998147 571766799 /nfs/dbraw/zinc/76/67/99/571766799.db2.gz HSZBDQYFCGKXTN-UHFFFAOYSA-N 0 0 152.197 0.753 10 0 ACAERN CC(C)(C)[NH2+][C@H]1C[C@H]1C(=O)[O-] 18670183 571766904 /nfs/dbraw/zinc/76/69/04/571766904.db2.gz QSFNYGYWDRNXOP-RITPCOANSA-N 0 0 157.213 0.848 10 0 ACAERN Cn1c2c([nH]c1=O)CCC2 18414250 571766919 /nfs/dbraw/zinc/76/69/19/571766919.db2.gz UEOLNMTUFJZISC-UHFFFAOYSA-N 0 0 138.170 0.202 10 0 ACAERN Cc1nn2c(c1N)CCC2 18410998 571766925 /nfs/dbraw/zinc/76/69/25/571766925.db2.gz JKZJZWYGUCFWBD-UHFFFAOYSA-N 0 0 137.186 0.720 10 0 ACAERN CCn1ncc(N)c1OC 19039859 571767024 /nfs/dbraw/zinc/76/70/24/571767024.db2.gz LYTMSHYMNUEMAR-UHFFFAOYSA-N 0 0 141.174 0.494 10 0 ACAERN CCOC(=O)c1nc(CC)n(C)n1 71049103 571767088 /nfs/dbraw/zinc/76/70/88/571767088.db2.gz ZVPOYIGVEPXIBD-UHFFFAOYSA-N 0 0 183.211 0.554 10 0 ACAERN Nc1ccn(CCSCCO)n1 70946389 571767097 /nfs/dbraw/zinc/76/70/97/571767097.db2.gz AOSNQFPLSHJUPW-UHFFFAOYSA-N 0 0 187.268 0.191 10 0 ACAERN C[C@H](O)CN1CC(n2ccnc2)C1 687799205 571767132 /nfs/dbraw/zinc/76/71/32/571767132.db2.gz KNSCEKRAIYIJSS-QMMMGPOBSA-N 0 0 181.239 0.121 10 0 ACAERN CCc1nnn(C2CC2)c1N 18589321 571767200 /nfs/dbraw/zinc/76/72/00/571767200.db2.gz DSBQKLFBOBGAQO-UHFFFAOYSA-N 0 0 152.201 0.758 10 0 ACAERN NCc1nc2occc2o1 18493000 571767204 /nfs/dbraw/zinc/76/72/04/571767204.db2.gz NVKUWYUBLJNEMF-UHFFFAOYSA-N 0 0 138.126 0.880 10 0 ACAERN CCOC(=O)c1cc(CN(C)C)on1 26547810 571767230 /nfs/dbraw/zinc/76/72/30/571767230.db2.gz CENSOEWLPXBJPV-UHFFFAOYSA-N 0 0 198.222 0.913 10 0 ACAERN O[C@@H]1CC[C@H]2OCC[C@@H]2C1 18504716 571767233 /nfs/dbraw/zinc/76/72/33/571767233.db2.gz XGNZDJCUKZSOFF-BWZBUEFSSA-N 0 0 142.198 0.936 10 0 ACAERN O=C1COc2ccoc2N1 18614328 571767236 /nfs/dbraw/zinc/76/72/36/571767236.db2.gz PUVSAOPKYKSALM-UHFFFAOYSA-N 0 0 139.110 0.611 10 0 ACAERN O[C@H]1CCc2ocnc2C1 18616084 571767270 /nfs/dbraw/zinc/76/72/70/571767270.db2.gz JDYSIUOSFFGLQM-YFKPBYRVSA-N 0 0 139.154 0.524 10 0 ACAERN C[C@@H](O)CN1CC(n2ccnc2)C1 687799204 571767294 /nfs/dbraw/zinc/76/72/94/571767294.db2.gz KNSCEKRAIYIJSS-MRVPVSSYSA-N 0 0 181.239 0.121 10 0 ACAERN Cc1cn2c(c1N)OCC2 18410920 571767340 /nfs/dbraw/zinc/76/73/40/571767340.db2.gz FKAPMGZIWDTNGA-UHFFFAOYSA-N 0 0 138.170 0.771 10 0 ACAERN Cc1c(CN(C)C)nn(C)c1N 26511926 571767370 /nfs/dbraw/zinc/76/73/70/571767370.db2.gz QVIWVTJJJVOHQL-UHFFFAOYSA-N 0 0 168.244 0.372 10 0 ACAERN O=C1NO[C@@H]2CCC[C@H]2N1 18505430 571767394 /nfs/dbraw/zinc/76/73/94/571767394.db2.gz LVBDMGXQJGGCMG-RFZPGFLSSA-N 0 0 142.158 0.152 10 0 ACAERN C[C@H]1CCc2nncn2C1 18554824 571767420 /nfs/dbraw/zinc/76/74/20/571767420.db2.gz AGXLDYHQAIGFFK-LURJTMIESA-N 0 0 137.186 0.860 10 0 ACAERN O[C@@H]1CCc2ncoc2C1 18563299 571767447 /nfs/dbraw/zinc/76/74/47/571767447.db2.gz LZAMBKYSODDEFV-RXMQYKEDSA-N 0 0 139.154 0.524 10 0 ACAERN C[C@H]1CCN2NN=NC2=N1 18550966 571767472 /nfs/dbraw/zinc/76/74/72/571767472.db2.gz JZMNFHXOKMIXBW-BYPYZUCNSA-N 0 0 139.162 0.322 10 0 ACAERN Nc1c(CO)cnn1C1CC1 18589285 571767485 /nfs/dbraw/zinc/76/74/85/571767485.db2.gz YLUUNARJSBUICG-UHFFFAOYSA-N 0 0 153.185 0.293 10 0 ACAERN Oc1cnc2c(c1)COC2 18531941 571767498 /nfs/dbraw/zinc/76/74/98/571767498.db2.gz QPGMZRZYVCZDOE-UHFFFAOYSA-N 0 0 137.138 0.817 10 0 ACAERN O=C1C[C@H](CCO)N1C1CC1 18329155 571767575 /nfs/dbraw/zinc/76/75/75/571767575.db2.gz XIEZVVHEHHWSBP-ZETCQYMHSA-N 0 0 155.197 0.132 10 0 ACAERN COc1cnn(C)c1OC 19051339 571767659 /nfs/dbraw/zinc/76/76/59/571767659.db2.gz MWVIZXBQQLBQKS-UHFFFAOYSA-N 0 0 142.158 0.437 10 0 ACAERN Cc1c(N)nc2n1CCO2 18315459 571767680 /nfs/dbraw/zinc/76/76/80/571767680.db2.gz AXRDTDUUANNKPI-UHFFFAOYSA-N 0 0 139.158 0.166 10 0 ACAERN C[C@@H]1CCN2NN=NC2=N1 18550964 571767715 /nfs/dbraw/zinc/76/77/15/571767715.db2.gz JZMNFHXOKMIXBW-SCSAIBSYSA-N 0 0 139.162 0.322 10 0 ACAERN C[C@H]1COc2n[nH]cc2N1 18560258 571767691 /nfs/dbraw/zinc/76/76/91/571767691.db2.gz WOKWVIYHPWFWQH-BYPYZUCNSA-N 0 0 139.158 0.603 10 0 ACAERN C[C@@H]1CCn2cnnc2C1 18558615 571767731 /nfs/dbraw/zinc/76/77/31/571767731.db2.gz SYEMASDWMYZVSD-ZCFIWIBFSA-N 0 0 137.186 0.860 10 0 ACAERN C[C@H]1Cc2ocnc2CN1 18563309 571767733 /nfs/dbraw/zinc/76/77/33/571767733.db2.gz FFXOEIOMLFPQNL-YFKPBYRVSA-N 0 0 138.170 0.709 10 0 ACAERN O[C@H]1CCc2cncn2C1 18554744 571767738 /nfs/dbraw/zinc/76/77/38/571767738.db2.gz FBOKYONKCUYTLJ-ZETCQYMHSA-N 0 0 138.170 0.190 10 0 ACAERN CCc1nc(C)nc2ccnn12 26494626 571767769 /nfs/dbraw/zinc/76/77/69/571767769.db2.gz RALXFSCRSKDGEN-UHFFFAOYSA-N 0 0 162.196 0.995 10 0 ACAERN CCOC(=O)c1n[nH]c(CC2CC2)n1 71049094 571767843 /nfs/dbraw/zinc/76/78/43/571767843.db2.gz HQSMLNQTKKAMRC-UHFFFAOYSA-N 0 0 195.222 0.934 10 0 ACAERN O[C@@H]1CC[C@@H]2CCO[C@@H]2C1 18504943 571767895 /nfs/dbraw/zinc/76/78/95/571767895.db2.gz IPMLUWZEWSKPEA-BWZBUEFSSA-N 0 0 142.198 0.936 10 0 ACAERN O=Cc1cn2c(n1)OCC2 18482615 571767927 /nfs/dbraw/zinc/76/79/27/571767927.db2.gz YJYJKUCYTPDSEM-UHFFFAOYSA-N 0 0 138.126 0.088 10 0 ACAERN O=Cc1cc2n(c1)CCO2 18482568 571767952 /nfs/dbraw/zinc/76/79/52/571767952.db2.gz VQWGTPZUIVNPQW-UHFFFAOYSA-N 0 0 137.138 0.693 10 0 ACAERN Nc1ncc2occc2n1 18551653 571767971 /nfs/dbraw/zinc/76/79/71/571767971.db2.gz VUUGHINWYVHMJN-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Cn1ccc(CNCc2cnoc2)n1 687799569 571771182 /nfs/dbraw/zinc/77/11/82/571771182.db2.gz WNLGMVDASAJNLL-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN O=C([O-])[C@@H]1CC=[NH+]CC1 26497111 571767993 /nfs/dbraw/zinc/76/79/93/571767993.db2.gz RCOHJNRVNKFDFV-RXMQYKEDSA-N 0 0 127.143 0.552 10 0 ACAERN O=C1NO[C@H]2CCC[C@@H]2N1 18505428 571768008 /nfs/dbraw/zinc/76/80/08/571768008.db2.gz LVBDMGXQJGGCMG-WHFBIAKZSA-N 0 0 142.158 0.152 10 0 ACAERN C[C@H]1CN=C2N=NNN2C1 18538470 571768014 /nfs/dbraw/zinc/76/80/14/571768014.db2.gz PYOZPQCFZNNYAR-BYPYZUCNSA-N 0 0 139.162 0.180 10 0 ACAERN C[C@@H]1Cc2ocnc2CN1 18563307 571768095 /nfs/dbraw/zinc/76/80/95/571768095.db2.gz FFXOEIOMLFPQNL-RXMQYKEDSA-N 0 0 138.170 0.709 10 0 ACAERN O=C1CCc2ncoc2N1 18614520 571768105 /nfs/dbraw/zinc/76/81/05/571768105.db2.gz PWWIZHFJURAHJX-UHFFFAOYSA-N 0 0 138.126 0.559 10 0 ACAERN OCCn1nncc1C1CC1 18001614 571768124 /nfs/dbraw/zinc/76/81/24/571768124.db2.gz PLJVFZVQSDCNGU-UHFFFAOYSA-N 0 0 153.185 0.148 10 0 ACAERN CC(C)(C)OC(=O)[C@@H]1C[C@@H]1O 18671447 571768133 /nfs/dbraw/zinc/76/81/33/571768133.db2.gz OJEYFQWTERMUQP-RITPCOANSA-N 0 0 158.197 0.709 10 0 ACAERN O=C([O-])[C@H]1CC=[NH+]CC1 26497107 571768144 /nfs/dbraw/zinc/76/81/44/571768144.db2.gz RCOHJNRVNKFDFV-YFKPBYRVSA-N 0 0 127.143 0.552 10 0 ACAERN O=CN1C[C@H](F)[C@@H](F)C1 142255787 571768223 /nfs/dbraw/zinc/76/82/23/571768223.db2.gz NUFUIDQTLDRKER-WHFBIAKZSA-N 0 0 135.113 0.135 10 0 ACAERN CC(=O)N1CCS[C@H]1C 142255401 571768249 /nfs/dbraw/zinc/76/82/49/571768249.db2.gz MNDORKXIPQABFE-LURJTMIESA-N 0 0 145.227 0.928 10 0 ACAERN CCOC(=O)c1nc([C@@H](C)O)n(C)n1 71049218 571768302 /nfs/dbraw/zinc/76/83/02/571768302.db2.gz OJANEQSTIBFELG-RXMQYKEDSA-N 0 0 199.210 0.045 10 0 ACAERN C[C@@H]1C[C@@H]1CN(C)c1nnc(CN)o1 235321249 571768318 /nfs/dbraw/zinc/76/83/18/571768318.db2.gz GFQFJBSJEOEXTP-RNFRBKRXSA-N 0 0 196.254 0.621 10 0 ACAERN O=C1CNc2occc2N1 18616562 571768372 /nfs/dbraw/zinc/76/83/72/571768372.db2.gz QJJZMRCRCLNELW-UHFFFAOYSA-N 0 0 138.126 0.644 10 0 ACAERN [NH3+][C@H](CCCc1c[nH]cn1)C(=O)[O-] 38671999 571768386 /nfs/dbraw/zinc/76/83/86/571768386.db2.gz NPEYEGLHWCRYHJ-SSDOTTSWSA-N 0 0 183.211 0.144 10 0 ACAERN Nc1ccn(CCCn2cncn2)n1 70943967 571768405 /nfs/dbraw/zinc/76/84/05/571768405.db2.gz FYOGLCXRYATEJK-UHFFFAOYSA-N 0 0 192.226 0.147 10 0 ACAERN CCOC(=O)c1nc(CC)nn1C 71009429 571768438 /nfs/dbraw/zinc/76/84/38/571768438.db2.gz PEIYZQGMTDYDIK-UHFFFAOYSA-N 0 0 183.211 0.554 10 0 ACAERN Cc1nc2occn2c1N 18316227 571768447 /nfs/dbraw/zinc/76/84/47/571768447.db2.gz AMZKYIUYSZRVID-UHFFFAOYSA-N 0 0 137.142 0.818 10 0 ACAERN CC(C)(C)OC(=O)[C@@H]1C[C@H]1O 18671449 571768455 /nfs/dbraw/zinc/76/84/55/571768455.db2.gz OJEYFQWTERMUQP-PHDIDXHHSA-N 0 0 158.197 0.709 10 0 ACAERN O=C1COc2[nH]ccc2N1 18616439 571768484 /nfs/dbraw/zinc/76/84/84/571768484.db2.gz LKILCPSHRGPGSA-UHFFFAOYSA-N 0 0 138.126 0.346 10 0 ACAERN Cc1nc2n(c1N)CCO2 18315465 571768524 /nfs/dbraw/zinc/76/85/24/571768524.db2.gz IFUQYRDTVWOLHC-UHFFFAOYSA-N 0 0 139.158 0.166 10 0 ACAERN CC(C)(C)[NH2+][C@@H]1C[C@H]1C(=O)[O-] 18670182 571768530 /nfs/dbraw/zinc/76/85/30/571768530.db2.gz QSFNYGYWDRNXOP-PHDIDXHHSA-N 0 0 157.213 0.848 10 0 ACAERN CC(C)(C)[NH2+][C@@H]1C[C@@H]1C(=O)[O-] 18670180 571768535 /nfs/dbraw/zinc/76/85/35/571768535.db2.gz QSFNYGYWDRNXOP-NTSWFWBYSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H]1COc2n[nH]cc2N1 18560256 571768568 /nfs/dbraw/zinc/76/85/68/571768568.db2.gz WOKWVIYHPWFWQH-SCSAIBSYSA-N 0 0 139.158 0.603 10 0 ACAERN CCOC(=O)c1nncn1CCOC 71009412 571768572 /nfs/dbraw/zinc/76/85/72/571768572.db2.gz WJPQVDNNVGFGFT-UHFFFAOYSA-N 0 0 199.210 0.101 10 0 ACAERN O[C@@H]1CCc2ocnc2C1 18616081 571768596 /nfs/dbraw/zinc/76/85/96/571768596.db2.gz JDYSIUOSFFGLQM-RXMQYKEDSA-N 0 0 139.154 0.524 10 0 ACAERN CN(C(N)=O)c1ccc(CCO)cc1 142272362 571768611 /nfs/dbraw/zinc/76/86/11/571768611.db2.gz ZPLMUDMQJOOMKE-UHFFFAOYSA-N 0 0 194.234 0.736 10 0 ACAERN CCn1ncc(CCCO)c1N 71025801 571768650 /nfs/dbraw/zinc/76/86/50/571768650.db2.gz NSDCCHZPKKNQGH-UHFFFAOYSA-N 0 0 169.228 0.410 10 0 ACAERN C=Cc1c(C=O)cnn1C 19053501 571768690 /nfs/dbraw/zinc/76/86/90/571768690.db2.gz WBICGRLZWWBTSZ-UHFFFAOYSA-N 0 0 136.154 0.876 10 0 ACAERN Oc1ccc2c(c1)[nH]c1nncn12 26510695 571768787 /nfs/dbraw/zinc/76/87/87/571768787.db2.gz YRFQOFYOGMSVCF-UHFFFAOYSA-N 0 0 174.163 0.916 10 0 ACAERN O=C([O-])CC(F)(F)C1C[NH2+]C1 18677943 571771748 /nfs/dbraw/zinc/77/17/48/571771748.db2.gz SSANTFKIHBXMFE-UHFFFAOYSA-N 0 0 165.139 0.316 10 0 ACAERN CON(C)CCCn1ccc(N)n1 70943891 571768825 /nfs/dbraw/zinc/76/88/25/571768825.db2.gz UTWJTUHXEQDJFZ-UHFFFAOYSA-N 0 0 184.243 0.349 10 0 ACAERN C[C@H]1CNc2n[nH]cc2N1 18557615 571768878 /nfs/dbraw/zinc/76/88/78/571768878.db2.gz VZKQJSGQFCBPLK-BYPYZUCNSA-N 0 0 138.174 0.636 10 0 ACAERN CO[C@H](C)[C@@H](NN)C1CCOCC1 229496423 571768881 /nfs/dbraw/zinc/76/88/81/571768881.db2.gz WZGMQTMTHSTCPA-VXNVDRBHSA-N 0 0 188.271 0.280 10 0 ACAERN OCc1nc2c(o1)CCC2 18491108 571768921 /nfs/dbraw/zinc/76/89/21/571768921.db2.gz XPQASMYMRDBIGW-UHFFFAOYSA-N 0 0 139.154 0.656 10 0 ACAERN CCOC(=O)NCCF 1570714 571774256 /nfs/dbraw/zinc/77/42/56/571774256.db2.gz BIJUHSHXWWQHEP-UHFFFAOYSA-N 0 0 135.138 0.702 10 0 ACAERN Cn1c(N)cc2oncc21 18420833 571769003 /nfs/dbraw/zinc/76/90/03/571769003.db2.gz RVCGPXRKIUQCBH-UHFFFAOYSA-N 0 0 137.142 0.749 10 0 ACAERN O=C1CNc2occc2C1 18616533 571769030 /nfs/dbraw/zinc/76/90/30/571769030.db2.gz BOENPAJVWSUOJJ-UHFFFAOYSA-N 0 0 137.138 0.817 10 0 ACAERN CCc1nnn(N)c1CC 19051657 571769034 /nfs/dbraw/zinc/76/90/34/571769034.db2.gz PHALQZMBDNEFJF-UHFFFAOYSA-N 0 0 140.190 0.117 10 0 ACAERN O=c1ccc2c([nH]1)OCO2 18532393 571769059 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10 0 ACAERN CC[C@](C)(F)[C@@H]([NH3+])C(=O)[O-] 1587037 571776965 /nfs/dbraw/zinc/77/69/65/571776965.db2.gz WXOSQQPMGMMDRJ-NJGYIYPDSA-N 0 0 149.165 0.537 10 0 ACAERN O[C@H]1CN(c2ccccc2)C[C@@H]1O 1585900 571777041 /nfs/dbraw/zinc/77/70/41/571777041.db2.gz OCIFZHYAVHWMMY-UWVGGRQHSA-N 0 0 179.219 0.228 10 0 ACAERN CC(C)OCC[C@@H](O)[C@H](O)C1CC1 687800046 571777057 /nfs/dbraw/zinc/77/70/57/571777057.db2.gz IAQHORKRFNSWSQ-NXEZZACHSA-N 0 0 188.267 0.933 10 0 ACAERN CC[C@@H]1C[C@@H](C)C(=O)NC1=O 1606237 571777076 /nfs/dbraw/zinc/77/70/76/571777076.db2.gz LNLULQFEZAYZAJ-PHDIDXHHSA-N 0 0 155.197 0.695 10 0 ACAERN CC/C(=C/C(=O)OC)NC(C)=O 38949550 571777078 /nfs/dbraw/zinc/77/70/78/571777078.db2.gz FRTOHWZTCUUHHY-ALCCZGGFSA-N 0 0 171.196 0.589 10 0 ACAERN CC(=O)Nc1cc2c(cc1N)OCO2 37408883 571777079 /nfs/dbraw/zinc/77/70/79/571777079.db2.gz IJFPZMFEJIGVLY-UHFFFAOYSA-N 0 0 194.190 0.956 10 0 ACAERN CC1=CC(=O)N(C[C@@H]2CCCO2)C1=O 37384024 571777100 /nfs/dbraw/zinc/77/71/00/571777100.db2.gz USIONXZKIUBSEM-QMMMGPOBSA-N 0 0 195.218 0.481 10 0 ACAERN CCOc1nc(=O)n(C)cc1F 1639709 571777104 /nfs/dbraw/zinc/77/71/04/571777104.db2.gz NFSQFJSFJJJYNE-UHFFFAOYSA-N 0 0 172.159 0.318 10 0 ACAERN CCn1nnc2c(Cl)nc(N)nc21 1608686 571777140 /nfs/dbraw/zinc/77/71/40/571777140.db2.gz DTOBYQFBYWOFFC-UHFFFAOYSA-N 0 0 198.617 0.477 10 0 ACAERN COC(OC)[C@H](O)CCOC(C)C 687800061 571777174 /nfs/dbraw/zinc/77/71/74/571777174.db2.gz YBYVGTWZXCKITI-MRVPVSSYSA-N 0 0 192.255 0.781 10 0 ACAERN CN[C@@H](c1cn[nH]c1)C(F)F 687800384 571777223 /nfs/dbraw/zinc/77/72/23/571777223.db2.gz DYYUYBLQKOTYJX-YFKPBYRVSA-N 0 0 161.155 0.935 10 0 ACAERN CC[C@@H]1C[C@H](C)C(=O)NC1=O 1606239 571777241 /nfs/dbraw/zinc/77/72/41/571777241.db2.gz LNLULQFEZAYZAJ-NTSWFWBYSA-N 0 0 155.197 0.695 10 0 ACAERN CCOC(=O)O[C@H]1C=C[C@@H](O)C1 39038537 571777255 /nfs/dbraw/zinc/77/72/55/571777255.db2.gz JDOZLOKTZZMVIF-RQJHMYQMSA-N 0 0 172.180 0.849 10 0 ACAERN CC(C)OCC[C@@H](O)[C@@H](O)C1CC1 687800049 571777261 /nfs/dbraw/zinc/77/72/61/571777261.db2.gz IAQHORKRFNSWSQ-ZJUUUORDSA-N 0 0 188.267 0.933 10 0 ACAERN C[C@]1([NH2+]C/C=C/C(=O)[O-])CCCOC1 235703842 571780161 /nfs/dbraw/zinc/78/01/61/571780161.db2.gz SHUDVCXBYZIPNK-YWNRKNDBSA-N 0 0 199.250 0.786 10 0 ACAERN COC(=O)CCSC(C)=O 1586790 571777303 /nfs/dbraw/zinc/77/73/03/571777303.db2.gz RUXHQWGGLGBRJS-UHFFFAOYSA-N 0 0 162.210 0.829 10 0 ACAERN C=CC(=O)OC[C@@H](C)OC[C@H](C)O 113267123 571777317 /nfs/dbraw/zinc/77/73/17/571777317.db2.gz KFBCKOGGYMGGHK-JGVFFNPUSA-N 0 0 188.223 0.502 10 0 ACAERN CCC(=O)N[C@@H](C)[C@H](O)CC 1594623 571777333 /nfs/dbraw/zinc/77/73/33/571777333.db2.gz HGPBUJLBUDGITP-NKWVEPMBSA-N 0 0 159.229 0.672 10 0 ACAERN COC[C@H](C)C(=O)c1ccn(C)n1 687800575 571780748 /nfs/dbraw/zinc/78/07/48/571780748.db2.gz VBHQLZJMFAOOIG-ZETCQYMHSA-N 0 0 182.223 0.885 10 0 ACAERN COC(=O)[C@@H]1CCC[C@@H]1CCO 205611056 571777451 /nfs/dbraw/zinc/77/74/51/571777451.db2.gz JSOSWLRLBPQLHG-HTQZYQBOSA-N 0 0 172.224 0.958 10 0 ACAERN COCC[C@H](C)[C@H]([NH3+])C(=O)[O-] 39058250 571777507 /nfs/dbraw/zinc/77/75/07/571777507.db2.gz AXAQUNNCDQSVFG-WDSKDSINSA-N 0 0 161.201 0.071 10 0 ACAERN C[C@]1(CO)OC(=O)N2CCC[C@H]21 1623947 571777544 /nfs/dbraw/zinc/77/75/44/571777544.db2.gz SCECFTYZWZQGCR-POYBYMJQSA-N 0 0 171.196 0.352 10 0 ACAERN CC(C)=C[C@H]1OC(=O)/C(=C/CO)[C@@H]1O 205190340 571777564 /nfs/dbraw/zinc/77/75/64/571777564.db2.gz WCBZDDLHCVJMJH-UEXUUTQISA-N 0 0 198.218 0.158 10 0 ACAERN CC1=CCN([C@@H]2C[C@H](C)C(=O)N2)C1=O 1617954 571777568 /nfs/dbraw/zinc/77/75/68/571777568.db2.gz ASTXJGGHDAJLLS-JGVFFNPUSA-N 0 0 194.234 0.257 10 0 ACAERN COC(=O)C1=CO[C@@H](O)[C@H]2CCC[C@@H]12 1625625 571777792 /nfs/dbraw/zinc/77/77/92/571777792.db2.gz JJEMVUJVOWYGOA-MATHAZKKSA-N 0 0 198.218 0.808 10 0 ACAERN C[C@]1(c2ccccc2)O[C@@H]1C(N)=O 1594561 571777611 /nfs/dbraw/zinc/77/76/11/571777611.db2.gz GPGCVLMDAHRNJI-PSASIEDQSA-N 0 0 177.203 0.786 10 0 ACAERN CN[C@H](C)c1nnc(N(C)C2CC2)o1 234435498 571781299 /nfs/dbraw/zinc/78/12/99/571781299.db2.gz XUVQZUXVWLBGPI-ZCFIWIBFSA-N 0 0 196.254 0.949 10 0 ACAERN NC(=[NH2+])c1ccc(OCC(=O)[O-])cc1 38892241 571777622 /nfs/dbraw/zinc/77/76/22/571777622.db2.gz QBZZTMUDXDARTD-UHFFFAOYSA-N 0 0 194.190 0.434 10 0 ACAERN Cc1ncn2c(=S)nc[nH]c12 27108506 571777650 /nfs/dbraw/zinc/77/76/50/571777650.db2.gz IZEXPTLOJHMTQV-UHFFFAOYSA-N 0 0 166.209 0.721 10 0 ACAERN C[C@@H]1CC[C@@H](N2CCNCC2=O)C1 116800910 571777653 /nfs/dbraw/zinc/77/76/53/571777653.db2.gz GKEIFSPPDOWGKO-RKDXNWHRSA-N 0 0 182.267 0.607 10 0 ACAERN OCCc1cc(Cl)no1 1608228 571777667 /nfs/dbraw/zinc/77/76/67/571777667.db2.gz FNDSJWLXYVLBIV-UHFFFAOYSA-N 0 0 147.561 0.863 10 0 ACAERN C[N@@H+]1[C@H]2CC[C@@H]1CC(C(=O)[O-])C2 26899058 571777669 /nfs/dbraw/zinc/77/76/69/571777669.db2.gz ZUUDDOTVLVEKRJ-IEESLHIDSA-N 0 0 169.224 0.944 10 0 ACAERN O=c1c2c(c1=O)-c1ccccc1CN2 1634951 571777684 /nfs/dbraw/zinc/77/76/84/571777684.db2.gz YDXXODUTMJQYED-UHFFFAOYSA-N 0 0 185.182 0.875 10 0 ACAERN C/C=C\CN1CCOC[C@@]1(C)CO 388628352 571777690 /nfs/dbraw/zinc/77/76/90/571777690.db2.gz HVKRAPSIXMZVBA-UMBAGQNISA-N 0 0 185.267 0.646 10 0 ACAERN CC[C@H](C(=O)NC(N)=O)C(C)C 1641280 571777731 /nfs/dbraw/zinc/77/77/31/571777731.db2.gz NSLYJMNWPBZJEB-LURJTMIESA-N 0 0 172.228 0.864 10 0 ACAERN OCCCc1cnco1 1614241 571777762 /nfs/dbraw/zinc/77/77/62/571777762.db2.gz LQWMUZPSOMBRRG-UHFFFAOYSA-N 0 0 127.143 0.600 10 0 ACAERN CO[C@H](C(C)=O)c1cnn(C)n1 687799718 571777763 /nfs/dbraw/zinc/77/77/63/571777763.db2.gz XFLWZGZZOAIIPD-SSDOTTSWSA-N 0 0 169.184 0.092 10 0 ACAERN O[C@@H]1C=CO[C@@H](c2ccccc2)[C@@H]1O 27179563 571781014 /nfs/dbraw/zinc/78/10/14/571781014.db2.gz IIOPZIYONSVLDL-MXWKQRLJSA-N 0 0 192.214 0.993 10 0 ACAERN CC[C@](C)(F)[C@H]([NH3+])C(=O)[O-] 1587035 571777775 /nfs/dbraw/zinc/77/77/75/571777775.db2.gz WXOSQQPMGMMDRJ-XINAWCOVSA-N 0 0 149.165 0.537 10 0 ACAERN Cn1nncc1NCC(C)(C)CCO 301005729 571777776 /nfs/dbraw/zinc/77/77/76/571777776.db2.gz WQGFUFUUJNLKKX-UHFFFAOYSA-N 0 0 198.270 0.636 10 0 ACAERN O[C@@H]1c2ccccc2[C@@H](O)[C@H]2O[C@@H]12 1642090 571777870 /nfs/dbraw/zinc/77/78/70/571777870.db2.gz UBZIRRGOXVDJQB-KYXWUPHJSA-N 0 0 178.187 0.534 10 0 ACAERN C[NH+](C)[C@](C)(C(=O)[O-])c1cccnc1 37357877 571777875 /nfs/dbraw/zinc/77/78/75/571777875.db2.gz FKNKZSRAXFTOQX-JTQLQIEISA-N 0 0 194.234 0.943 10 0 ACAERN CC1(C)NC(=O)N2CCCC(=O)C[C@@H]21 1608114 571777887 /nfs/dbraw/zinc/77/78/87/571777887.db2.gz GEQSDCUTSKQMBI-MRVPVSSYSA-N 0 0 196.250 0.912 10 0 ACAERN CCn1nncc1NCC(C)(C)CO 301006341 571777902 /nfs/dbraw/zinc/77/79/02/571777902.db2.gz WTLNHUNHYMWWAU-UHFFFAOYSA-N 0 0 198.270 0.728 10 0 ACAERN CC(C)OCC[C@H](O)[C@@H](O)C1CC1 687800047 571777906 /nfs/dbraw/zinc/77/79/06/571777906.db2.gz IAQHORKRFNSWSQ-UWVGGRQHSA-N 0 0 188.267 0.933 10 0 ACAERN CC[C@](C)(OC)C1=N[C@@H](C)C(=O)N1 234140374 571777948 /nfs/dbraw/zinc/77/79/48/571777948.db2.gz PKJBCSHXVAKOHT-RCOVLWMOSA-N 0 0 184.239 0.718 10 0 ACAERN CC(C)OCC[C@H](O)[C@H](O)C1CC1 687800048 571777956 /nfs/dbraw/zinc/77/79/56/571777956.db2.gz IAQHORKRFNSWSQ-VHSXEESVSA-N 0 0 188.267 0.933 10 0 ACAERN CCC[C@H]1CC(=O)O[C@H]1O 116806818 571777961 /nfs/dbraw/zinc/77/79/61/571777961.db2.gz ZYEGNRCYTVNHIG-CAHLUQPWSA-N 0 0 144.170 0.668 10 0 ACAERN c1cnc2nncn2c1 1597159 571777989 /nfs/dbraw/zinc/77/79/89/571777989.db2.gz DOLWUAMIJZGVTC-UHFFFAOYSA-N 0 0 120.115 0.124 10 0 ACAERN O=C([O-])/C=C\[N@@H+](CCCO)C1CC1 404322567 571778009 /nfs/dbraw/zinc/77/80/09/571778009.db2.gz OBIXQNXPOASJKP-XQRVVYSFSA-N 0 0 185.223 0.432 10 0 ACAERN S=c1[nH]cnc2c(=S)[nH]cnc12 1605389 571778010 /nfs/dbraw/zinc/77/80/10/571778010.db2.gz BMGQWGYBZXMZPW-UHFFFAOYSA-N 0 0 196.260 0.997 10 0 ACAERN CC[C@H]1C[C@@H](C)C(=O)NC1=O 1606236 571778014 /nfs/dbraw/zinc/77/80/14/571778014.db2.gz LNLULQFEZAYZAJ-RITPCOANSA-N 0 0 155.197 0.695 10 0 ACAERN NC(=O)C[C@H](O)c1ccccc1 1641320 571778073 /nfs/dbraw/zinc/77/80/73/571778073.db2.gz RHWRQKAVZMHQSH-QMMMGPOBSA-N 0 0 165.192 0.595 10 0 ACAERN Cc1nsnc1CCO 1584287 571778109 /nfs/dbraw/zinc/77/81/09/571778109.db2.gz GRJQHZIEHIYVBD-UHFFFAOYSA-N 0 0 144.199 0.381 10 0 ACAERN CC[C@@]1(C)C(=O)NC(=O)N(C)C1=O 1641489 571778155 /nfs/dbraw/zinc/77/81/55/571778155.db2.gz QHLIBGLNARDFHA-QMMMGPOBSA-N 0 0 184.195 0.111 10 0 ACAERN O[C@H](C(F)F)[C@@H]1CSCCO1 687721951 571778156 /nfs/dbraw/zinc/77/81/56/571778156.db2.gz ILCDBFXOKQMZCY-WHFBIAKZSA-N 0 0 184.207 0.744 10 0 ACAERN Nc1cc(Br)c[n+]([O-])c1 142961848 571778194 /nfs/dbraw/zinc/77/81/94/571778194.db2.gz SIUXMBFAQMGXMK-UHFFFAOYSA-N 0 0 189.012 0.665 10 0 ACAERN C[NH+](C)[C@@](C)(C(=O)[O-])c1cccnc1 37357875 571778245 /nfs/dbraw/zinc/77/82/45/571778245.db2.gz FKNKZSRAXFTOQX-SNVBAGLBSA-N 0 0 194.234 0.943 10 0 ACAERN C[C@](O)(C(=O)CO)c1ccccc1 1595843 571778337 /nfs/dbraw/zinc/77/83/37/571778337.db2.gz PCDCFYFLYUINMH-SNVBAGLBSA-N 0 0 180.203 0.456 10 0 ACAERN C[C@@H]1CC[C@H](N2CCNCC2=O)C1 116800906 571778342 /nfs/dbraw/zinc/77/83/42/571778342.db2.gz GKEIFSPPDOWGKO-BDAKNGLRSA-N 0 0 182.267 0.607 10 0 ACAERN CCO[C@H](C)O[C@@H]1CNC(=O)C1 39089851 571780535 /nfs/dbraw/zinc/78/05/35/571780535.db2.gz ZDPTZLODCLLVDN-BQBZGAKWSA-N 0 0 173.212 0.274 10 0 ACAERN Cc1ccc(N)c2c1C(=O)N(C)C2=O 1605896 571778363 /nfs/dbraw/zinc/77/83/63/571778363.db2.gz CIPAQVYRKZZYDL-UHFFFAOYSA-N 0 0 190.202 0.803 10 0 ACAERN CC(=O)Nc1ccc2nncnc2c1 1617276 571778383 /nfs/dbraw/zinc/77/83/83/571778383.db2.gz QNXCSXKUUHKCKH-UHFFFAOYSA-N 0 0 188.190 0.983 10 0 ACAERN CCC[C@@H]1CC(=O)O[C@@H]1O 116806809 571778387 /nfs/dbraw/zinc/77/83/87/571778387.db2.gz ZYEGNRCYTVNHIG-VDTYLAMSSA-N 0 0 144.170 0.668 10 0 ACAERN CC[C@@](C)(F)[C@H]([NH3+])C(=O)[O-] 1587036 571778392 /nfs/dbraw/zinc/77/83/92/571778392.db2.gz WXOSQQPMGMMDRJ-INEUFUBQSA-N 0 0 149.165 0.537 10 0 ACAERN CCC(=O)N[C@H](C)[C@H](O)CC 1594621 571778407 /nfs/dbraw/zinc/77/84/07/571778407.db2.gz HGPBUJLBUDGITP-RNFRBKRXSA-N 0 0 159.229 0.672 10 0 ACAERN CCn1nnc2c(=S)[nH]c(N)nc21 1614531 571778411 /nfs/dbraw/zinc/77/84/11/571778411.db2.gz QEAAWVGZJYLVRI-UHFFFAOYSA-N 0 0 196.239 0.486 10 0 ACAERN CCC(=O)N[C@H](C)[C@@H](O)CC 1594620 571778422 /nfs/dbraw/zinc/77/84/22/571778422.db2.gz HGPBUJLBUDGITP-RQJHMYQMSA-N 0 0 159.229 0.672 10 0 ACAERN C[C@@H]1CC[S@](=O)C1 27321739 571778446 /nfs/dbraw/zinc/77/84/46/571778446.db2.gz GFDQTQWMQFSCRF-IYSWYEEDSA-N 0 0 118.201 0.775 10 0 ACAERN CC1(C)OC(=O)C(C)(C)C(=O)O1 1642212 571778476 /nfs/dbraw/zinc/77/84/76/571778476.db2.gz YIAOLYVBBMEBIJ-UHFFFAOYSA-N 0 0 172.180 0.849 10 0 ACAERN O=c1ccn([C@H]2CCCCO2)c(=O)[nH]1 1598446 571778516 /nfs/dbraw/zinc/77/85/16/571778516.db2.gz IRTJKQHICGKWRG-MRVPVSSYSA-N 0 0 196.206 0.236 10 0 ACAERN C[C@@]1(CO)OC(=O)N2CCC[C@H]21 1623948 571778548 /nfs/dbraw/zinc/77/85/48/571778548.db2.gz SCECFTYZWZQGCR-XPUUQOCRSA-N 0 0 171.196 0.352 10 0 ACAERN O=C(/C=C/c1ccccc1)NCO 1603266 571778566 /nfs/dbraw/zinc/77/85/66/571778566.db2.gz FJTDIJZSVOWFRG-VOTSOKGWSA-N 0 0 177.203 0.766 10 0 ACAERN C[C@@H]1S[C@@H](C)C1O 1587268 571778622 /nfs/dbraw/zinc/77/86/22/571778622.db2.gz NNEYBVYPLQVNEN-IMJSIDKUSA-N 0 0 118.201 0.871 10 0 ACAERN CC(=O)N[C@H]1Cc2ccccc2C1=O 1642785 571778623 /nfs/dbraw/zinc/77/86/23/571778623.db2.gz BEJSVSMVFQDPJS-JTQLQIEISA-N 0 0 189.214 0.930 10 0 ACAERN CC[C@H](O)c1ncccn1 37465783 571778638 /nfs/dbraw/zinc/77/86/38/571778638.db2.gz IDSWFJOGMGQNOR-LURJTMIESA-N 0 0 138.170 0.920 10 0 ACAERN CCCN1C(=O)CC(=O)[C@H]1C 712530391 571778642 /nfs/dbraw/zinc/77/86/42/571778642.db2.gz ZFDAZTLFQIXAPE-ZCFIWIBFSA-N 0 0 155.197 0.586 10 0 ACAERN NC(=O)CCc1ccc(O)cc1O 1604899 571778665 /nfs/dbraw/zinc/77/86/65/571778665.db2.gz CUOZOGUULWLUPI-UHFFFAOYSA-N 0 0 181.191 0.516 10 0 ACAERN CCC(=O)N[C@@H](C)[C@@H](O)CC 1594622 571778671 /nfs/dbraw/zinc/77/86/71/571778671.db2.gz HGPBUJLBUDGITP-BQBZGAKWSA-N 0 0 159.229 0.672 10 0 ACAERN COC[C@@H](C)C(=O)c1ccn(C)n1 687800572 571778675 /nfs/dbraw/zinc/77/86/75/571778675.db2.gz VBHQLZJMFAOOIG-SSDOTTSWSA-N 0 0 182.223 0.885 10 0 ACAERN CCCC(O)(CCC)C(N)=O 1620944 571778680 /nfs/dbraw/zinc/77/86/80/571778680.db2.gz OBUVYAXCNNURRV-UHFFFAOYSA-N 0 0 159.229 0.803 10 0 ACAERN C[C@@]12CCC(=O)N1c1cncnc1N2 1634830 571778692 /nfs/dbraw/zinc/77/86/92/571778692.db2.gz GERDYGCBXHVJMR-VIFPVBQESA-N 0 0 190.206 0.745 10 0 ACAERN CON(C)C(=O)[C@H]1CCCC1=O 116800800 571778696 /nfs/dbraw/zinc/77/86/96/571778696.db2.gz XNGACEUCYMFSNM-LURJTMIESA-N 0 0 171.196 0.375 10 0 ACAERN Cc1nc(-c2[nH]cnc2N)no1 1604854 571778700 /nfs/dbraw/zinc/77/87/00/571778700.db2.gz VAMGIWTYBVHPBS-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN CC[C@H]1CN(c2nnc(N)o2)CCO1 234145212 571778727 /nfs/dbraw/zinc/77/87/27/571778727.db2.gz NJSCDWJPGVTGDO-LURJTMIESA-N 0 0 198.226 0.267 10 0 ACAERN Cc1nc(C)n(CCn2ccnc2)n1 687721748 571778740 /nfs/dbraw/zinc/77/87/40/571778740.db2.gz WKXHKRCZSGKWKR-UHFFFAOYSA-N 0 0 191.238 0.792 10 0 ACAERN O[C@@H](C(F)F)[C@@H]1CSCCO1 687721948 571778760 /nfs/dbraw/zinc/77/87/60/571778760.db2.gz ILCDBFXOKQMZCY-CRCLSJGQSA-N 0 0 184.207 0.744 10 0 ACAERN CC/C=C\C[C@H](O)CO 142986279 571781481 /nfs/dbraw/zinc/78/14/81/571781481.db2.gz WEOQNGYHGQQCOL-AVALRIAPSA-N 0 0 130.187 0.696 10 0 ACAERN COC(=O)[C@H]1CC[C@@H](C(N)=O)C1 1609659 571778837 /nfs/dbraw/zinc/77/88/37/571778837.db2.gz NAOJQODZBBRFCP-RITPCOANSA-N 0 0 171.196 0.061 10 0 ACAERN C[C@H]1CC[S@@](=O)C1 27321728 571778846 /nfs/dbraw/zinc/77/88/46/571778846.db2.gz GFDQTQWMQFSCRF-FSPLSTOPSA-N 0 0 118.201 0.775 10 0 ACAERN CCSc1ncc(C(N)=O)c(N)n1 1644950 571778877 /nfs/dbraw/zinc/77/88/77/571778877.db2.gz UGOHAAFGIGKNDH-UHFFFAOYSA-N 0 0 198.251 0.270 10 0 ACAERN CCCCC[C@H](O)CS(C)(=O)=O 39075081 571778893 /nfs/dbraw/zinc/77/88/93/571778893.db2.gz WZISVXJOOBPXRC-QMMMGPOBSA-N 0 0 194.296 0.972 10 0 ACAERN OCCc1cnco1 1614240 571778906 /nfs/dbraw/zinc/77/89/06/571778906.db2.gz IKJGHVPKJBNLJA-UHFFFAOYSA-N 0 0 113.116 0.209 10 0 ACAERN NC(Cc1ccccc1)=S=O 1588037 571778912 /nfs/dbraw/zinc/77/89/12/571778912.db2.gz NJNOXTXDTVRDIL-UHFFFAOYSA-N 0 0 167.233 0.531 10 0 ACAERN CCC[C@@H]1CC(=O)O[C@H]1O 116806815 571778973 /nfs/dbraw/zinc/77/89/73/571778973.db2.gz ZYEGNRCYTVNHIG-IYSWYEEDSA-N 0 0 144.170 0.668 10 0 ACAERN C[C@H]1CC[C@@H](N2CCNCC2=O)C1 116800913 571779004 /nfs/dbraw/zinc/77/90/04/571779004.db2.gz GKEIFSPPDOWGKO-DTWKUNHWSA-N 0 0 182.267 0.607 10 0 ACAERN CC1=CCN([C@H]2C[C@H](C)C(=O)N2)C1=O 1617956 571779049 /nfs/dbraw/zinc/77/90/49/571779049.db2.gz ASTXJGGHDAJLLS-YUMQZZPRSA-N 0 0 194.234 0.257 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@H](CO)C1 39074511 571779093 /nfs/dbraw/zinc/77/90/93/571779093.db2.gz QHEFLHDBTFEMRZ-JGVFFNPUSA-N 0 0 172.224 0.958 10 0 ACAERN CC[C@H](C)OC[C@@](C)(O)C(=O)OC 687800800 571779097 /nfs/dbraw/zinc/77/90/97/571779097.db2.gz LDLASQDAJGBXHB-IONNQARKSA-N 0 0 190.239 0.726 10 0 ACAERN Cc1cc(=O)c(C(=O)NC=O)c(C)o1 1585731 571779100 /nfs/dbraw/zinc/77/91/00/571779100.db2.gz YHMMMYXCIGVZHQ-UHFFFAOYSA-N 0 0 195.174 0.143 10 0 ACAERN CC[C@H]1C[C@H](C)C(=O)NC1=O 1606238 571779104 /nfs/dbraw/zinc/77/91/04/571779104.db2.gz LNLULQFEZAYZAJ-WDSKDSINSA-N 0 0 155.197 0.695 10 0 ACAERN CC/C=C\[C@H](O)CO 142972111 571779107 /nfs/dbraw/zinc/77/91/07/571779107.db2.gz KKFKBPZNSHCRST-SYDCGGLASA-N 0 0 116.160 0.306 10 0 ACAERN CC1=CCN([C@H]2C[C@@H](C)C(=O)N2)C1=O 1617957 571779131 /nfs/dbraw/zinc/77/91/31/571779131.db2.gz ASTXJGGHDAJLLS-SFYZADRCSA-N 0 0 194.234 0.257 10 0 ACAERN CC(C)(C)NC1=NCCO1 1623541 571779137 /nfs/dbraw/zinc/77/91/37/571779137.db2.gz XTFUOJXHSBBAFT-UHFFFAOYSA-N 0 0 142.202 0.761 10 0 ACAERN CO/C=C/CCCO 1623819 571779160 /nfs/dbraw/zinc/77/91/60/571779160.db2.gz GDFNGURPMSQFLZ-GQCTYLIASA-N 0 0 116.160 0.919 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H](C(N)=O)C1 1609660 571779170 /nfs/dbraw/zinc/77/91/70/571779170.db2.gz NAOJQODZBBRFCP-PHDIDXHHSA-N 0 0 171.196 0.061 10 0 ACAERN Cc1c(Cl)ncnc1CO 116797324 571779174 /nfs/dbraw/zinc/77/91/74/571779174.db2.gz AFIQUFWAPRVUFN-UHFFFAOYSA-N 0 0 158.588 0.931 10 0 ACAERN COC(=O)[C@@H]1CC[C@H](C(N)=O)C1 1609662 571779185 /nfs/dbraw/zinc/77/91/85/571779185.db2.gz NAOJQODZBBRFCP-NTSWFWBYSA-N 0 0 171.196 0.061 10 0 ACAERN CC(=O)CCC1C=CC(=O)O1 1614185 571779276 /nfs/dbraw/zinc/77/92/76/571779276.db2.gz ZRUQGLVWXCRKNO-SSDOTTSWSA-N 0 0 154.165 0.837 10 0 ACAERN CC1(C)C[C@@]2(F)C(=O)NC(=O)N[C@@H]12 1582807 571779305 /nfs/dbraw/zinc/77/93/05/571779305.db2.gz XPELXRODJOTSPN-NVNXEXLPSA-N 0 0 186.186 0.333 10 0 ACAERN CN(C)C(=O)[C@@]12COC[C@@H]1C2 689173411 571779052 /nfs/dbraw/zinc/77/90/52/571779052.db2.gz OAEFNUVQAUQMGI-XPUUQOCRSA-N 0 0 155.197 0.111 10 0 ACAERN CNC(=O)c1cnc(SC)nc1N 1645003 571779437 /nfs/dbraw/zinc/77/94/37/571779437.db2.gz LGZGZCIUPURPNN-UHFFFAOYSA-N 0 0 198.251 0.140 10 0 ACAERN O=C(NCCF)NCCF 1586811 571779478 /nfs/dbraw/zinc/77/94/78/571779478.db2.gz YUFVZZIMIQFLNI-UHFFFAOYSA-N 0 0 152.144 0.225 10 0 ACAERN CCc1c(N)cnn1-c1cccnn1 234144626 571779481 /nfs/dbraw/zinc/77/94/81/571779481.db2.gz LOFARTSGYXLXDN-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC(C)[C@@]1(C)C(=O)NC(=O)N(C)C1=O 1641437 571779526 /nfs/dbraw/zinc/77/95/26/571779526.db2.gz ALVDHBGUJHQGNC-VIFPVBQESA-N 0 0 198.222 0.357 10 0 ACAERN CCCN1C(=O)CC(=O)[C@@H]1C 712530388 571779531 /nfs/dbraw/zinc/77/95/31/571779531.db2.gz ZFDAZTLFQIXAPE-LURJTMIESA-N 0 0 155.197 0.586 10 0 ACAERN CC(=O)OCCCn1ccnc1 39082628 571779592 /nfs/dbraw/zinc/77/95/92/571779592.db2.gz GZRVIOYIVNCUDE-UHFFFAOYSA-N 0 0 168.196 0.836 10 0 ACAERN CN[C@H](COC)c1cc(OC)n(C)n1 301008258 571781514 /nfs/dbraw/zinc/78/15/14/571781514.db2.gz ZNZMRGGXZANGOJ-MRVPVSSYSA-N 0 0 199.254 0.336 10 0 ACAERN CN[C@@H](COC)c1cc(OC)n(C)n1 301008260 571779861 /nfs/dbraw/zinc/77/98/61/571779861.db2.gz ZNZMRGGXZANGOJ-QMMMGPOBSA-N 0 0 199.254 0.336 10 0 ACAERN COCCCc1ncc(C)c(N)n1 301007756 571779873 /nfs/dbraw/zinc/77/98/73/571779873.db2.gz ZGNRJJSQZQMCEW-UHFFFAOYSA-N 0 0 181.239 0.946 10 0 ACAERN CCCC[C@@H](O)[C@@H](C)O 1682985 571779874 /nfs/dbraw/zinc/77/98/74/571779874.db2.gz VUVZASHBYYMLRC-RNFRBKRXSA-N 0 0 132.203 0.918 10 0 ACAERN CON(C)C(=O)[C@@]12COC[C@@H]1C2 689173840 571779927 /nfs/dbraw/zinc/77/99/27/571779927.db2.gz OWVOTDXCDMUHON-XPUUQOCRSA-N 0 0 171.196 0.043 10 0 ACAERN COc1cc([C@H](NN)C(C)C)nn1C 301008720 571780024 /nfs/dbraw/zinc/78/00/24/571780024.db2.gz ZQCFVMVRLWCRHV-SECBINFHSA-N 0 0 198.270 0.589 10 0 ACAERN O[C@@H](C(F)F)[C@H]1CSCCO1 687721949 571780046 /nfs/dbraw/zinc/78/00/46/571780046.db2.gz ILCDBFXOKQMZCY-RFZPGFLSSA-N 0 0 184.207 0.744 10 0 ACAERN CCO[C@@H](C)O[C@@H]1CNC(=O)C1 39089850 571780118 /nfs/dbraw/zinc/78/01/18/571780118.db2.gz ZDPTZLODCLLVDN-RQJHMYQMSA-N 0 0 173.212 0.274 10 0 ACAERN C[C@](C[NH3+])(CCCCCO)C(=O)[O-] 235704145 571780120 /nfs/dbraw/zinc/78/01/20/571780120.db2.gz YYBLIGDKHNATHI-SECBINFHSA-N 0 0 189.255 0.589 10 0 ACAERN C[N@@H+]1[C@@H]2CC[C@@H](C(=O)[O-])[C@H]1CC2 1674293 571780121 /nfs/dbraw/zinc/78/01/21/571780121.db2.gz TXSARNVUDNBDKR-BWZBUEFSSA-N 0 0 169.224 0.944 10 0 ACAERN CON(C)C(=O)[C@]12COC[C@H]1C2 689173832 571780128 /nfs/dbraw/zinc/78/01/28/571780128.db2.gz OWVOTDXCDMUHON-HTRCEHHLSA-N 0 0 171.196 0.043 10 0 ACAERN CC1CC(O)(CCS(C)(=O)=O)C1 687721969 571780134 /nfs/dbraw/zinc/78/01/34/571780134.db2.gz XSAOJPXLWXAAKD-UHFFFAOYSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@]1([NH2+]C/C=C/C(=O)[O-])CCOC1 235703860 571780151 /nfs/dbraw/zinc/78/01/51/571780151.db2.gz IAFOLDWSJZFARO-HPOULIHZSA-N 0 0 185.223 0.396 10 0 ACAERN COC[C@H](C)[C@H](O)[C@@H](C)O 687800619 571780158 /nfs/dbraw/zinc/78/01/58/571780158.db2.gz RSLGXNWANZHHAU-XVMARJQXSA-N 0 0 148.202 0.011 10 0 ACAERN Nc1cnn2cnnc2c1Cl 1674222 571780173 /nfs/dbraw/zinc/78/01/73/571780173.db2.gz NERICYNGIWRVDC-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN COC(=O)c1cc(C)nnc1N 1661983 571780177 /nfs/dbraw/zinc/78/01/77/571780177.db2.gz ZIGIYSYUROXQNF-UHFFFAOYSA-N 0 0 167.168 0.154 10 0 ACAERN CC[C@@H](C)OC[C@](C)(O)C(=O)OC 687800798 571780189 /nfs/dbraw/zinc/78/01/89/571780189.db2.gz LDLASQDAJGBXHB-APPZFPTMSA-N 0 0 190.239 0.726 10 0 ACAERN COc1cc([C@@H](NN)C(C)C)nn1C 301008722 571781532 /nfs/dbraw/zinc/78/15/32/571781532.db2.gz ZQCFVMVRLWCRHV-VIFPVBQESA-N 0 0 198.270 0.589 10 0 ACAERN O=CC(=O)Nc1ccccn1 142799894 571780252 /nfs/dbraw/zinc/78/02/52/571780252.db2.gz IBLSYDBLQBQMCZ-UHFFFAOYSA-N 0 0 150.137 0.219 10 0 ACAERN CCO[C@H](C)OC(C)=O 1685644 571780290 /nfs/dbraw/zinc/78/02/90/571780290.db2.gz FAIARWOGQAQTPS-LURJTMIESA-N 0 0 132.159 0.932 10 0 endogenous,in-man ACAERN CCC(C)(C)NC(=O)NC(N)=O 1651816 571780306 /nfs/dbraw/zinc/78/03/06/571780306.db2.gz DCIMYBNRGDDKJV-UHFFFAOYSA-N 0 0 173.216 0.553 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@H](C)O 687800617 571780372 /nfs/dbraw/zinc/78/03/72/571780372.db2.gz RSLGXNWANZHHAU-LYFYHCNISA-N 0 0 148.202 0.011 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1cncc(=NN)[nH]1 234143276 571780317 /nfs/dbraw/zinc/78/03/17/571780317.db2.gz NODBYMRWLUAEBY-BQBZGAKWSA-N 0 0 193.254 0.973 10 0 ACAERN CCCN1C(=O)CN(C2CC2)C1=O 37475271 571780389 /nfs/dbraw/zinc/78/03/89/571780389.db2.gz CLBAXYZISWMFKN-UHFFFAOYSA-N 0 0 182.223 0.823 10 0 ACAERN CCCC[C@H](O)[C@H](C)O 1682986 571780581 /nfs/dbraw/zinc/78/05/81/571780581.db2.gz VUVZASHBYYMLRC-BQBZGAKWSA-N 0 0 132.203 0.918 10 0 ACAERN COC[C@H](C)[C@H](O)[C@H](C)O 687800616 571780599 /nfs/dbraw/zinc/78/05/99/571780599.db2.gz RSLGXNWANZHHAU-ACZMJKKPSA-N 0 0 148.202 0.011 10 0 ACAERN Cc1nc(CS(C)(=O)=O)co1 142799235 571780691 /nfs/dbraw/zinc/78/06/91/571780691.db2.gz ZCPZMSMEMRMFMV-UHFFFAOYSA-N 0 0 175.209 0.528 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@@H](C)O 687800618 571780705 /nfs/dbraw/zinc/78/07/05/571780705.db2.gz RSLGXNWANZHHAU-RRKCRQDMSA-N 0 0 148.202 0.011 10 0 ACAERN C[NH2+]C1(CC(=O)[O-])CC(OC)C1 234353611 571780734 /nfs/dbraw/zinc/78/07/34/571780734.db2.gz SLIAACRVWIGZQF-UHFFFAOYSA-N 0 0 173.212 0.228 10 0 ACAERN CC[C@H](C)OC[C@](C)(O)C(=O)OC 687800799 571780741 /nfs/dbraw/zinc/78/07/41/571780741.db2.gz LDLASQDAJGBXHB-CBAPKCEASA-N 0 0 190.239 0.726 10 0 ACAERN CC[C@H]1C[C@H]1N1C(=O)C=CC1=O 234145411 571780755 /nfs/dbraw/zinc/78/07/55/571780755.db2.gz CBACYOSMUXOHHY-NKWVEPMBSA-N 0 0 165.192 0.710 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@@H]1CCO[C@H]1C 235338292 571780767 /nfs/dbraw/zinc/78/07/67/571780767.db2.gz YWDCZWBVJHJZHD-KSOOHAFHSA-N 0 0 199.250 0.784 10 0 ACAERN CSC(=O)C=O 116854864 571780849 /nfs/dbraw/zinc/78/08/49/571780849.db2.gz DQRKFEISIXUVRR-UHFFFAOYSA-N 0 0 104.130 0.075 10 0 ACAERN COC(=O)[C@]12C=C[C@H](CC1)N2 116858206 571781565 /nfs/dbraw/zinc/78/15/65/571781565.db2.gz BWLMURSRUNKSTK-SVRRBLITSA-N 0 0 153.181 0.220 10 0 ACAERN COC(=O)[C@@]12C=C[C@@H](CC1)N2 116858201 571780945 /nfs/dbraw/zinc/78/09/45/571780945.db2.gz BWLMURSRUNKSTK-POYBYMJQSA-N 0 0 153.181 0.220 10 0 ACAERN C[C@](C[NH3+])(CCCCO)C(=O)[O-] 235704160 571780951 /nfs/dbraw/zinc/78/09/51/571780951.db2.gz GBLYUBLTVKHTEP-MRVPVSSYSA-N 0 0 175.228 0.199 10 0 ACAERN CCN(CC)NC 142840322 571780987 /nfs/dbraw/zinc/78/09/87/571780987.db2.gz MAYFAHPJVMXMOU-UHFFFAOYSA-N 0 0 102.181 0.463 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]2CC[N@@H+]21 142975260 571781003 /nfs/dbraw/zinc/78/10/03/571781003.db2.gz HEIPKWBCJCQEJV-PHDIDXHHSA-N 0 0 141.170 0.308 10 0 ACAERN O=C1OC[C@H]2[C@H](O)CCCCCN12 1653615 571781034 /nfs/dbraw/zinc/78/10/34/571781034.db2.gz BXZGLUWKDUEGBO-JGVFFNPUSA-N 0 0 185.223 0.742 10 0 ACAERN CC[C@@H](C)OC[C@@](C)(O)C(=O)OC 687800801 571781037 /nfs/dbraw/zinc/78/10/37/571781037.db2.gz LDLASQDAJGBXHB-VXNVDRBHSA-N 0 0 190.239 0.726 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])n1ccc(C2CC2)n1 301008554 571781066 /nfs/dbraw/zinc/78/10/66/571781066.db2.gz LPVRZVBZTLRUJH-MRVPVSSYSA-N 0 0 195.222 0.345 10 0 ACAERN C[C@@H]1C(=O)OCc2ccc(C=O)n21 140121403 571783323 /nfs/dbraw/zinc/78/33/23/571783323.db2.gz LQHDLJYEHQVNCS-ZCFIWIBFSA-N 0 0 179.175 0.918 10 0 ACAERN C[C@]1([NH2+]CCC(=O)[O-])CCCOC1 235704493 571781242 /nfs/dbraw/zinc/78/12/42/571781242.db2.gz CEONEJGBBGMZNV-VIFPVBQESA-N 0 0 187.239 0.620 10 0 ACAERN CC[C@@H](O)C(=O)C1CCOCC1 233892936 571781222 /nfs/dbraw/zinc/78/12/22/571781222.db2.gz VMTKVXHNASZUJV-MRVPVSSYSA-N 0 0 172.224 0.753 10 0 ACAERN COc1nc2ccccn2n1 142867786 571781382 /nfs/dbraw/zinc/78/13/82/571781382.db2.gz HLMADSNKSKXSRV-UHFFFAOYSA-N 0 0 149.153 0.738 10 0 ACAERN [NH3+][C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)[O-] 1683184 571781425 /nfs/dbraw/zinc/78/14/25/571781425.db2.gz FCYFJGGJCJDCPB-BDVNFPICSA-N 0 0 153.181 0.220 10 0 ACAERN CCCC[C@H](O)[C@@H](C)O 1682984 571781669 /nfs/dbraw/zinc/78/16/69/571781669.db2.gz VUVZASHBYYMLRC-RQJHMYQMSA-N 0 0 132.203 0.918 10 0 ACAERN O=C1CC[C@H]([C@@H]2CCC[C@@H]2O)C1=O 1670062 571781686 /nfs/dbraw/zinc/78/16/86/571781686.db2.gz NUEWJTOPYQCLOJ-RNJXMRFFSA-N 0 0 182.219 0.696 10 0 ACAERN CCN(C)C(=O)N1CC(CCO)C1 335585069 571781707 /nfs/dbraw/zinc/78/17/07/571781707.db2.gz DJVDSIMCBYHCPI-UHFFFAOYSA-N 0 0 186.255 0.372 10 0 ACAERN O[C@H](C(F)F)[C@H]1CSCCO1 687721950 571781841 /nfs/dbraw/zinc/78/18/41/571781841.db2.gz ILCDBFXOKQMZCY-UHNVWZDZSA-N 0 0 184.207 0.744 10 0 ACAERN c1nc2c3c(n1)ncn3CCS2 1670254 571781909 /nfs/dbraw/zinc/78/19/09/571781909.db2.gz BQTHFSLBVJOOKU-UHFFFAOYSA-N 0 0 178.220 0.932 10 0 ACAERN O=C1CCC[C@]2(CCC[C@H](O)C2)N1 1647577 571781935 /nfs/dbraw/zinc/78/19/35/571781935.db2.gz KQJYNGLVJSFIJZ-WPRPVWTQSA-N 0 0 183.251 0.960 10 0 ACAERN CCC(=O)OCCN1CC1 1683980 571781942 /nfs/dbraw/zinc/78/19/42/571781942.db2.gz PYRLCAUGBLUNCK-UHFFFAOYSA-N 0 0 143.186 0.255 10 0 ACAERN OCc1nc2ccccc2nc1CO 1670790 571781970 /nfs/dbraw/zinc/78/19/70/571781970.db2.gz CXWKUERQWZYVDY-UHFFFAOYSA-N 0 0 190.202 0.614 10 0 ACAERN CCCC(=O)C(OC)OC 1692333 571781978 /nfs/dbraw/zinc/78/19/78/571781978.db2.gz QVEFWBQLIVFFTH-UHFFFAOYSA-N 0 0 146.186 0.975 10 0 ACAERN C[C@@H]1OCC[C@H]1[NH2+]CCc1ncno1 235339400 571782151 /nfs/dbraw/zinc/78/21/51/571782151.db2.gz IIXJMVYJACJDHP-JGVFFNPUSA-N 0 0 197.238 0.379 10 0 ACAERN COC[C@@H](O)CCC[C@@H](O)COC 143046358 571782159 /nfs/dbraw/zinc/78/21/59/571782159.db2.gz PIHBHKPLISNGKA-DTORHVGOSA-N 0 0 192.255 0.171 10 0 ACAERN CC12C3C4C1C1C2C3C41CO 1651197 571782160 /nfs/dbraw/zinc/78/21/60/571782160.db2.gz BAEFCXUMOHTMRJ-UHFFFAOYSA-N 0 0 148.205 0.737 10 0 ACAERN COc1[n-][nH+]c(C)c2ncnc1-2 1695389 571782172 /nfs/dbraw/zinc/78/21/72/571782172.db2.gz 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/nfs/dbraw/zinc/78/22/93/571782293.db2.gz NYBUSPDQIWNDBN-RQJHMYQMSA-N 0 0 175.228 0.340 10 0 ACAERN COC[C@H](O)C[C@H]1CCC(=O)O1 143045407 571782299 /nfs/dbraw/zinc/78/22/99/571782299.db2.gz JBJMYLBVIQXXIA-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])[C@H](C(=O)[O-])C1 27439662 571782304 /nfs/dbraw/zinc/78/23/04/571782304.db2.gz NGIKJWMSQWWTGK-JKUQZMGJSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@](C[NH3+])(C[C@@H]1CCCO1)C(=O)[O-] 235709150 571782305 /nfs/dbraw/zinc/78/23/05/571782305.db2.gz UGFVFDORDUYCLJ-IONNQARKSA-N 0 0 187.239 0.605 10 0 ACAERN O=C1CCCN1[C@@H]1CCC[C@H](O)C1 687800932 571782317 /nfs/dbraw/zinc/78/23/17/571782317.db2.gz SPXRTJAMSGVVFY-BDAKNGLRSA-N 0 0 183.251 0.912 10 0 ACAERN N=C=C1CC(CO)=CS1 725540193 571782357 /nfs/dbraw/zinc/78/23/57/571782357.db2.gz MVIIDUBIXFDZEK-UHFFFAOYSA-N 0 0 140.187 0.353 10 0 ACAERN NOCCCCCCON 1761375 571782460 /nfs/dbraw/zinc/78/24/60/571782460.db2.gz PUOHESNZULSWME-UHFFFAOYSA-N 0 0 148.206 0.327 10 0 ACAERN CC[C@@H](O)C(=O)c1cncnc1 233895258 571782461 /nfs/dbraw/zinc/78/24/61/571782461.db2.gz BMNYKGONHYKLFD-SSDOTTSWSA-N 0 0 166.180 0.430 10 0 ACAERN COC(=O)[C@H]1CCCC[C@H]1NC(C)=O 1729129 571782502 /nfs/dbraw/zinc/78/25/02/571782502.db2.gz BDHJVDJFIYEXFN-DTWKUNHWSA-N 0 0 199.250 0.854 10 0 ACAERN CNC(=O)CCCn1cnc(C=O)c1 234358721 571782543 /nfs/dbraw/zinc/78/25/43/571782543.db2.gz UPMLSTYEGZSOAW-UHFFFAOYSA-N 0 0 195.222 0.222 10 0 ACAERN CC1(C)SCC(=O)NC1=O 1752177 571782550 /nfs/dbraw/zinc/78/25/50/571782550.db2.gz CXSYKAPYJARLPO-UHFFFAOYSA-N 0 0 159.210 0.155 10 0 ACAERN COC(=O)[C@@H]1CCCC[C@H]1NC(C)=O 1729127 571782563 /nfs/dbraw/zinc/78/25/63/571782563.db2.gz BDHJVDJFIYEXFN-RKDXNWHRSA-N 0 0 199.250 0.854 10 0 ACAERN COC(=O)[C@@H]1CC=CC[C@H]1C(N)=O 1716896 571782608 /nfs/dbraw/zinc/78/26/08/571782608.db2.gz CMUBITTUFFZESP-RNFRBKRXSA-N 0 0 183.207 0.227 10 0 ACAERN CC[C@H]1C[C@H]1n1c(N)cc(=O)[nH]c1=O 234150600 571782670 /nfs/dbraw/zinc/78/26/70/571782670.db2.gz AXKYZTKYSRTNOB-NTSWFWBYSA-N 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234160733 571782890 /nfs/dbraw/zinc/78/28/90/571782890.db2.gz CBACYOSMUXOHHY-BQBZGAKWSA-N 0 0 165.192 0.710 10 0 ACAERN O=C1CCCN1[C@@H]1CCC[C@@H](O)C1 687800935 571782908 /nfs/dbraw/zinc/78/29/08/571782908.db2.gz SPXRTJAMSGVVFY-RKDXNWHRSA-N 0 0 183.251 0.912 10 0 ACAERN C[C@@H]1C[C@@H](O)C[C@H](CO)C1 140119163 571782913 /nfs/dbraw/zinc/78/29/13/571782913.db2.gz ZREBPQRJWXWCBB-XLPZGREQSA-N 0 0 144.214 0.776 10 0 ACAERN C[C@]1(O)c2ccccc2C2=NCCN21 27408741 571782926 /nfs/dbraw/zinc/78/29/26/571782926.db2.gz COJAKJVITQGBKZ-NSHDSACASA-N 0 0 188.230 0.927 10 0 ACAERN COc1c(C)ncc(CCO)c1CO 39117607 571782956 /nfs/dbraw/zinc/78/29/56/571782956.db2.gz BQHUFUVGVRQYCW-UHFFFAOYSA-N 0 0 197.234 0.426 10 0 ACAERN Nc1nnnc(NC2CCCC2)c1N 1727582 571782980 /nfs/dbraw/zinc/78/29/80/571782980.db2.gz ZZTDKXAVHLOTFQ-UHFFFAOYSA-N 0 0 194.242 0.391 10 0 ACAERN COCc1ncc(C(=O)OC)n1C 143103949 571783072 /nfs/dbraw/zinc/78/30/72/571783072.db2.gz PCTLSKNAMNVVOW-UHFFFAOYSA-N 0 0 184.195 0.353 10 0 ACAERN CCC(=O)OCC(=O)CC(=O)OC 143067883 571783146 /nfs/dbraw/zinc/78/31/46/571783146.db2.gz KFIJSIFXVYFKFE-UHFFFAOYSA-N 0 0 188.179 0.072 10 0 ACAERN CC[C@@H](O)C(=O)[C@H]1CCOC1 233894356 571783185 /nfs/dbraw/zinc/78/31/85/571783185.db2.gz QQXJCVUTMSVGLE-NKWVEPMBSA-N 0 0 158.197 0.363 10 0 ACAERN CCNC(=O)C=Cc1c[nH]cn1 39132587 571783193 /nfs/dbraw/zinc/78/31/93/571783193.db2.gz WZRGXWWOSLLPHF-ARJAWSKDSA-N 0 0 165.196 0.559 10 0 ACAERN C[C@H]1C=C(C(=O)[O-])[C@H]([NH3+])C1 27437858 571783287 /nfs/dbraw/zinc/78/32/87/571783287.db2.gz CLQKURGITYIYGL-UJURSFKZSA-N 0 0 141.170 0.365 10 0 ACAERN CCc1cc(=O)n(-c2cccnn2)[n-]1 234174016 571785963 /nfs/dbraw/zinc/78/59/63/571785963.db2.gz XWUPPYSTYDYGFR-UHFFFAOYSA-N 0 0 190.206 0.930 10 0 ACAERN CC[C@@H](O)C(=O)[C@@H]1CCOC1 233894264 571783494 /nfs/dbraw/zinc/78/34/94/571783494.db2.gz QQXJCVUTMSVGLE-RNFRBKRXSA-N 0 0 158.197 0.363 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1nc[nH]c(=O)c1N 234148548 571783564 /nfs/dbraw/zinc/78/35/64/571783564.db2.gz GKYMFDZBIKMKHU-WDSKDSINSA-N 0 0 194.238 0.563 10 0 ACAERN CC[C@@H](O)C(=O)c1ccn(C)n1 233894961 571783588 /nfs/dbraw/zinc/78/35/88/571783588.db2.gz XVKXPGDFLQOGBR-SSDOTTSWSA-N 0 0 168.196 0.374 10 0 ACAERN Cc1cc(C(=O)[O-])c(C[NH3+])cn1 1721109 571783639 /nfs/dbraw/zinc/78/36/39/571783639.db2.gz AYDPEWNZQVEXDK-UHFFFAOYSA-N 0 0 166.180 0.547 10 0 ACAERN CCc1nc(N)c(C(=O)OC)[nH]1 234150394 571783642 /nfs/dbraw/zinc/78/36/42/571783642.db2.gz WYKOMFCJIWXVRZ-UHFFFAOYSA-N 0 0 169.184 0.341 10 0 ACAERN CN(C)C(=O)C[C@H](N)C(F)F 143107327 571783646 /nfs/dbraw/zinc/78/36/46/571783646.db2.gz OWQRRXIQHRKBLB-BYPYZUCNSA-N 0 0 166.171 0.057 10 0 ACAERN C[C@](C[NH3+])(COCC1CC1)C(=O)[O-] 235708990 571783660 /nfs/dbraw/zinc/78/36/60/571783660.db2.gz OFQGQWQJVKQHRM-VIFPVBQESA-N 0 0 187.239 0.463 10 0 ACAERN CC(F)(F)C[C@@H]1CC(=O)N(CO)C1 116826427 571783728 /nfs/dbraw/zinc/78/37/28/571783728.db2.gz FBETYBUBMBVWQJ-LURJTMIESA-N 0 0 193.193 0.830 10 0 ACAERN CO[C@@H]1CCC[C@H](C(CO)CO)C1 686318192 571787603 /nfs/dbraw/zinc/78/76/03/571787603.db2.gz NIFFORHYCWHYMZ-WCBMZHEXSA-N 0 0 188.267 0.792 10 0 ACAERN CC(=O)NC(C)(C)C[C@@H](C)O 1747100 571783775 /nfs/dbraw/zinc/78/37/75/571783775.db2.gz UYZFXBBKTBKSFR-ZCFIWIBFSA-N 0 0 159.229 0.672 10 0 ACAERN C[C@](C[NH3+])(C[C@H]1CCCO1)C(=O)[O-] 235709691 571783872 /nfs/dbraw/zinc/78/38/72/571783872.db2.gz UGFVFDORDUYCLJ-VXNVDRBHSA-N 0 0 187.239 0.605 10 0 ACAERN C/C(=C/C[NH2+][C@@H]1CCO[C@H]1C)C(=O)[O-] 235337956 571783890 /nfs/dbraw/zinc/78/38/90/571783890.db2.gz BSNMHLFNNOZKSS-LBGXYMLMSA-N 0 0 199.250 0.784 10 0 ACAERN CCCOCCO[C@H](C)CO 143110112 571783906 /nfs/dbraw/zinc/78/39/06/571783906.db2.gz HEYOGOGLSIUMRH-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN CC(F)(F)C[C@H]1CC(=O)N(CO)C1 116826425 571783916 /nfs/dbraw/zinc/78/39/16/571783916.db2.gz FBETYBUBMBVWQJ-ZCFIWIBFSA-N 0 0 193.193 0.830 10 0 ACAERN Cc1c(Cl)ccc(N)[n+]1[O-] 143020589 571783918 /nfs/dbraw/zinc/78/39/18/571783918.db2.gz ZQYCBBLRMZXWCB-UHFFFAOYSA-N 0 0 158.588 0.864 10 0 ACAERN CCC[C@@H](O)C[C@@H](C)O 1757874 571783937 /nfs/dbraw/zinc/78/39/37/571783937.db2.gz XVEOUOTUJBYHNL-RNFRBKRXSA-N 0 0 132.203 0.918 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@H](OC(C)=O)C1 1763555 571783939 /nfs/dbraw/zinc/78/39/39/571783939.db2.gz YRCWZXBPIDHUIQ-ZJUUUORDSA-N 0 0 199.250 0.997 10 0 ACAERN O=C1c2ccccc2[C@H]1O 1716738 571783947 /nfs/dbraw/zinc/78/39/47/571783947.db2.gz VGUOVMFDOAHFQU-SSDOTTSWSA-N 0 0 134.134 0.916 10 0 ACAERN CC(=O)N[C@H]1CCC[C@H](OC(C)=O)C1 1763554 571783955 /nfs/dbraw/zinc/78/39/55/571783955.db2.gz YRCWZXBPIDHUIQ-UWVGGRQHSA-N 0 0 199.250 0.997 10 0 ACAERN CC(=O)N[C@H]1CCC[C@@H](OC(C)=O)C1 1763551 571783956 /nfs/dbraw/zinc/78/39/56/571783956.db2.gz YRCWZXBPIDHUIQ-VHSXEESVSA-N 0 0 199.250 0.997 10 0 ACAERN COC[C@H](C)C(=O)N1CCCN1 335624905 571783958 /nfs/dbraw/zinc/78/39/58/571783958.db2.gz JKTJZEGGFDJINA-ZETCQYMHSA-N 0 0 172.228 0.006 10 0 ACAERN CCC[C@H](O)C[C@H](C)O 1757875 571784019 /nfs/dbraw/zinc/78/40/19/571784019.db2.gz XVEOUOTUJBYHNL-BQBZGAKWSA-N 0 0 132.203 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/nfs/dbraw/zinc/78/78/80/571787880.db2.gz UJCIGTFJVDMOCI-UHFFFAOYSA-N 0 0 145.165 0.904 10 0 ACAERN C/C(=C\C[NH2+]C[C@H](C)CO)C(=O)[O-] 393335436 571787890 /nfs/dbraw/zinc/78/78/90/571787890.db2.gz CKPOGVIOWUYQSP-TWGKFFBLSA-N 0 0 187.239 0.235 10 0 ACAERN CN(C)C(=S)N1CCNC1=S 1845503 571787910 /nfs/dbraw/zinc/78/79/10/571787910.db2.gz UOJSRBJYHZJSKL-UHFFFAOYSA-N 0 0 189.309 0.023 10 0 ACAERN Cc1cc2c(O)[n-][nH+]c(C)c-2n1 37624379 571787935 /nfs/dbraw/zinc/78/79/35/571787935.db2.gz JYGPGPNYQVMABD-UHFFFAOYSA-N 0 0 163.180 0.868 10 0 ACAERN CCc1ccnc(NC#N)n1 39052639 571787950 /nfs/dbraw/zinc/78/79/50/571787950.db2.gz QCFKXHLZRSVWTH-UHFFFAOYSA-N 0 0 148.169 0.932 10 0 ACAERN OCc1cc2c(cc1CO)OCO2 1995337 571787998 /nfs/dbraw/zinc/78/79/98/571787998.db2.gz HYLFQYKSYQWDOA-UHFFFAOYSA-N 0 0 182.175 0.400 10 0 ACAERN O=C1CC[C@H]2CC[C@@H](O)[C@@H]12 140133925 571788009 /nfs/dbraw/zinc/78/80/09/571788009.db2.gz HSMWANRQBQYTTN-JKMUOGBPSA-N 0 0 140.182 0.736 10 0 ACAERN CCO[C@@H](CO)C(F)(F)F 140152803 571788014 /nfs/dbraw/zinc/78/80/14/571788014.db2.gz OVAZWVPPIXBKHW-BYPYZUCNSA-N 0 0 158.119 0.946 10 0 ACAERN CCc1ccc(C(N)=O)[nH]1 37624542 571788056 /nfs/dbraw/zinc/78/80/56/571788056.db2.gz YHDASOAYXBFZJL-UHFFFAOYSA-N 0 0 138.170 0.676 10 0 ACAERN C=C(NC(=O)CC)C(=O)OCC 39139368 571788128 /nfs/dbraw/zinc/78/81/28/571788128.db2.gz FIOMXYGCMNDRNC-UHFFFAOYSA-N 0 0 171.196 0.589 10 0 ACAERN CC1(C)C[C@H]([NH3+])[C@H](C(=O)[O-])C1 27517641 571788162 /nfs/dbraw/zinc/78/81/62/571788162.db2.gz HCPQXUODSMBYSN-RITPCOANSA-N 0 0 157.213 0.835 10 0 ACAERN CCOn1ccn2c(N)cnc12 140161052 571788194 /nfs/dbraw/zinc/78/81/94/571788194.db2.gz VDGLYSNNBGXPLM-UHFFFAOYSA-N 0 0 166.184 0.167 10 0 ACAERN C[C@@H]1COCC[C@H]1[NH2+]CCC(=O)[O-] 301017376 571788436 /nfs/dbraw/zinc/78/84/36/571788436.db2.gz MUJPVIHCRHWEOO-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN COC[C@@H](O)c1ccc(F)nc1 686119986 571788442 /nfs/dbraw/zinc/78/84/42/571788442.db2.gz SAXGHTSRGFAIIO-SSDOTTSWSA-N 0 0 171.171 0.901 10 0 ACAERN CCCCc1nc(N)c(N)c(=O)[nH]1 140153938 571788468 /nfs/dbraw/zinc/78/84/68/571788468.db2.gz DOXCHIKUNBKRPU-UHFFFAOYSA-N 0 0 182.227 0.277 10 0 ACAERN CCCCCNC(=O)CCO 49804695 571788492 /nfs/dbraw/zinc/78/84/92/571788492.db2.gz AJBQQAQDYXRKAC-UHFFFAOYSA-N 0 0 159.229 0.675 10 0 ACAERN CC(=O)OCCF 2040573 571788540 /nfs/dbraw/zinc/78/85/40/571788540.db2.gz PVDYNYCZGYOXAF-UHFFFAOYSA-N 0 0 106.096 0.519 10 0 ACAERN COCCCN(C)c1ccnn1C 687801391 571788542 /nfs/dbraw/zinc/78/85/42/571788542.db2.gz GCTCVZRNPXEFPM-UHFFFAOYSA-N 0 0 183.255 0.893 10 0 ACAERN COc1nc(C)nc(C)n1 2038633 571788566 /nfs/dbraw/zinc/78/85/66/571788566.db2.gz CMCSXULWOCMFIN-UHFFFAOYSA-N 0 0 139.158 0.497 10 0 ACAERN COC[C@H](C)N(C)c1ccnn1C 687801346 571788662 /nfs/dbraw/zinc/78/86/62/571788662.db2.gz XLFRTJKQFYAZPJ-QMMMGPOBSA-N 0 0 183.255 0.891 10 0 ACAERN CC(=O)N(C(C)=O)C(C)C 2004021 571788678 /nfs/dbraw/zinc/78/86/78/571788678.db2.gz WCEGPMFZWQIRAR-UHFFFAOYSA-N 0 0 143.186 0.790 10 0 ACAERN CCCO[C@H](C)CO 2023823 571788690 /nfs/dbraw/zinc/78/86/90/571788690.db2.gz PSKIVCBTSGNKBB-ZCFIWIBFSA-N 0 0 118.176 0.794 10 0 ACAERN COC[C@@H](C)N(C)c1ccnn1C 687801345 571788691 /nfs/dbraw/zinc/78/86/91/571788691.db2.gz XLFRTJKQFYAZPJ-MRVPVSSYSA-N 0 0 183.255 0.891 10 0 ACAERN C/C=C\[C@](C)([NH3+])C(=O)[O-] 113681726 571788830 /nfs/dbraw/zinc/78/88/30/571788830.db2.gz IUIZJMOGTAAWEC-SYDCGGLASA-N 0 0 129.159 0.365 10 0 ACAERN OC[C@H](O)[C@@H](O)c1ccccc1 2018466 571788844 /nfs/dbraw/zinc/78/88/44/571788844.db2.gz CCFAGRVEHSCROQ-IUCAKERBSA-N 0 0 168.192 0.073 10 0 ACAERN CC(C)(C)OC(=O)[C@@H](N)C1CC(=O)C1 96028402 571788870 /nfs/dbraw/zinc/78/88/70/571788870.db2.gz FRZJFCYWVRGJIY-QMMMGPOBSA-N 0 0 199.250 0.635 10 0 ACAERN C[C@H]1COCC[C@H]1[NH2+]CCC(=O)[O-] 301017377 571788878 /nfs/dbraw/zinc/78/88/78/571788878.db2.gz MUJPVIHCRHWEOO-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@H](O)Cc1cccn1C 37624281 571788907 /nfs/dbraw/zinc/78/89/07/571788907.db2.gz OHUUKCGXEMWOIF-ZETCQYMHSA-N 0 0 139.198 0.948 10 0 ACAERN O[C@H](c1ccc2c(c1)OCO2)[C@@H]1CO1 2001301 571790202 /nfs/dbraw/zinc/79/02/02/571790202.db2.gz XEOWEKPMJACSSM-VHSXEESVSA-N 0 0 194.186 0.848 10 0 ACAERN Cc1nc2cncnc2n1C 39052830 571788918 /nfs/dbraw/zinc/78/89/18/571788918.db2.gz SEAIKZNEDUNPPW-UHFFFAOYSA-N 0 0 148.169 0.672 10 0 ACAERN CCOn1c(N)c(N)c2cc[nH]c21 140211838 571789002 /nfs/dbraw/zinc/78/90/02/571789002.db2.gz YBHPNBBWVBZEMR-UHFFFAOYSA-N 0 0 180.211 0.582 10 0 ACAERN C[C@@H]1COCC[C@@H]1[NH2+]CCC(=O)[O-] 301017378 571789003 /nfs/dbraw/zinc/78/90/03/571789003.db2.gz MUJPVIHCRHWEOO-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN CC(C)[C@]1(C)C(=O)NC(=O)N(C)C1=O 2037936 571789027 /nfs/dbraw/zinc/78/90/27/571789027.db2.gz ALVDHBGUJHQGNC-SECBINFHSA-N 0 0 198.222 0.357 10 0 ACAERN CC[C@H]1O[C@H]1C(C)=O 2018075 571789071 /nfs/dbraw/zinc/78/90/71/571789071.db2.gz MXXCXQDATRPYND-RITPCOANSA-N 0 0 114.144 0.753 10 0 ACAERN CCO/C=C/CO 140198961 571789138 /nfs/dbraw/zinc/78/91/38/571789138.db2.gz FFFFSZZSKAPCCL-HWKANZROSA-N 0 0 102.133 0.529 10 0 ACAERN CC(=O)NC(=O)C1CC1 2023237 571789150 /nfs/dbraw/zinc/78/91/50/571789150.db2.gz FKSYDGDUCSZRHR-UHFFFAOYSA-N 0 0 127.143 0.059 10 0 ACAERN C=CC(=O)N(C)C[C@@H](C)C(=O)NC 234363538 571789093 /nfs/dbraw/zinc/78/90/93/571789093.db2.gz NUXJGIHNWRHAMM-SSDOTTSWSA-N 0 0 184.239 0.013 10 0 ACAERN CCOC(=O)[C@@H]1CCCCCC(=O)N1 2042218 571789218 /nfs/dbraw/zinc/78/92/18/571789218.db2.gz CFJWDWWDRIMQJA-QMMMGPOBSA-N 0 0 199.250 0.998 10 0 ACAERN O[C@H]1CC2(CCS1)OCCO2 140149264 571789251 /nfs/dbraw/zinc/78/92/51/571789251.db2.gz RTZDKMMGSVKTNH-ZCFIWIBFSA-N 0 0 176.237 0.575 10 0 ACAERN CC(=O)N[C@H]1C=C[C@@H](OC(C)=O)C1 140203840 571789261 /nfs/dbraw/zinc/78/92/61/571789261.db2.gz NHRKRTVHFFROGX-DTWKUNHWSA-N 0 0 183.207 0.383 10 0 ACAERN O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1 2001300 571789317 /nfs/dbraw/zinc/78/93/17/571789317.db2.gz XEOWEKPMJACSSM-UWVGGRQHSA-N 0 0 194.186 0.848 10 0 ACAERN COC(CC(C)=O)(OC)OC 39209651 571789330 /nfs/dbraw/zinc/78/93/30/571789330.db2.gz JLQAYDQFPGGMMN-UHFFFAOYSA-N 0 0 162.185 0.559 10 0 ACAERN C/C=C\[C@@](C)([NH3+])C(=O)[O-] 113681721 571789332 /nfs/dbraw/zinc/78/93/32/571789332.db2.gz IUIZJMOGTAAWEC-KGJQDRRLSA-N 0 0 129.159 0.365 10 0 ACAERN COCCF 2031632 571789386 /nfs/dbraw/zinc/78/93/86/571789386.db2.gz FQVSGUBAZSXHFZ-UHFFFAOYSA-N 0 0 78.086 0.602 10 0 ACAERN COC[C@H](C)CNc1cnnn1C 301016320 571789407 /nfs/dbraw/zinc/78/94/07/571789407.db2.gz YSPKSNUFMGQRHU-SSDOTTSWSA-N 0 0 184.243 0.510 10 0 ACAERN C[C@H]1CO[C@H](C)CO1 2014261 571789433 /nfs/dbraw/zinc/78/94/33/571789433.db2.gz AWBIJARKDOFDAN-OLQVQODUSA-N 0 0 116.160 0.810 10 0 ACAERN NN(CCO)c1ccccc1 2006008 571789439 /nfs/dbraw/zinc/78/94/39/571789439.db2.gz SMQDAZMCTVEORN-UHFFFAOYSA-N 0 0 152.197 0.359 10 0 ACAERN CC(=O)[C@H]1O[C@@H]1C 2018077 571789453 /nfs/dbraw/zinc/78/94/53/571789453.db2.gz IAHUKWSQLBRAIN-RFZPGFLSSA-N 0 0 100.117 0.363 10 0 ACAERN Cc1c2ncccc2o[n+]1[O-] 39051830 571789455 /nfs/dbraw/zinc/78/94/55/571789455.db2.gz COIBMKKAVDQXTQ-UHFFFAOYSA-N 0 0 150.137 0.770 10 0 ACAERN CC(=O)[C@H]1O[C@H]1C 2018076 571789462 /nfs/dbraw/zinc/78/94/62/571789462.db2.gz IAHUKWSQLBRAIN-CRCLSJGQSA-N 0 0 100.117 0.363 10 0 ACAERN OC1CN(CCCc2cn[nH]c2)C1 687801352 571789484 /nfs/dbraw/zinc/78/94/84/571789484.db2.gz NWOHOAWEXVFPCO-UHFFFAOYSA-N 0 0 181.239 0.019 10 0 ACAERN COC[C@@H](C)CNc1cnnn1C 301016322 571789523 /nfs/dbraw/zinc/78/95/23/571789523.db2.gz YSPKSNUFMGQRHU-ZETCQYMHSA-N 0 0 184.243 0.510 10 0 ACAERN C[C@H](O)Cc1ccc[nH]1 37624279 571789545 /nfs/dbraw/zinc/78/95/45/571789545.db2.gz DXQDBDDCDQHPBD-LURJTMIESA-N 0 0 125.171 0.938 10 0 ACAERN O=C(CO)CC(F)(F)F 140229406 571789553 /nfs/dbraw/zinc/78/95/53/571789553.db2.gz SQQYNALTFURGTO-UHFFFAOYSA-N 0 0 142.076 0.500 10 0 ACAERN Cc1ncc2ncn(C)c2n1 39052828 571789622 /nfs/dbraw/zinc/78/96/22/571789622.db2.gz ANQNPMRPZVJUMC-UHFFFAOYSA-N 0 0 148.169 0.672 10 0 ACAERN CC(=O)[C@@H]1O[C@H]1C 2018078 571789666 /nfs/dbraw/zinc/78/96/66/571789666.db2.gz IAHUKWSQLBRAIN-WHFBIAKZSA-N 0 0 100.117 0.363 10 0 ACAERN C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](C)O 2028366 571789715 /nfs/dbraw/zinc/78/97/15/571789715.db2.gz KJWYPJHLSVXIRM-RULNZFCNSA-N 0 0 190.239 0.268 10 0 ACAERN Cc1cc(C2(O)CC2)ncn1 39052595 571789717 /nfs/dbraw/zinc/78/97/17/571789717.db2.gz JECUISAVCSHGCL-UHFFFAOYSA-N 0 0 150.181 0.766 10 0 ACAERN CCCO[C@@H](C)CO 2023819 571789740 /nfs/dbraw/zinc/78/97/40/571789740.db2.gz PSKIVCBTSGNKBB-LURJTMIESA-N 0 0 118.176 0.794 10 0 ACAERN C[C@H]1COCC[C@@H]1[NH2+]CCC(=O)[O-] 301017379 571789783 /nfs/dbraw/zinc/78/97/83/571789783.db2.gz MUJPVIHCRHWEOO-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 ACAERN O=C(CF)OCCF 2040583 571789785 /nfs/dbraw/zinc/78/97/85/571789785.db2.gz ZIJVALRYXQXDOL-UHFFFAOYSA-N 0 0 124.086 0.469 10 0 ACAERN O=C1CCCCC[C@H](O)[C@H]1O 140234294 571789807 /nfs/dbraw/zinc/78/98/07/571789807.db2.gz SUYJNAATTUXRRL-POYBYMJQSA-N 0 0 158.197 0.241 10 0 ACAERN O=C1O[C@H](Cc2ccccc2)C[C@H]1O 140229558 571789830 /nfs/dbraw/zinc/78/98/30/571789830.db2.gz QDWGWZDQSRYLTG-NXEZZACHSA-N 0 0 192.214 0.906 10 0 ACAERN CN1C(=O)CC[C@@H]2CC[C@@H](O)C[C@@H]21 140204334 571789837 /nfs/dbraw/zinc/78/98/37/571789837.db2.gz HCABSOJFDOFKTI-YIZRAAEISA-N 0 0 183.251 0.768 10 0 ACAERN CC[C@@H]1O[C@H]1C(C)=O 2018074 571790252 /nfs/dbraw/zinc/79/02/52/571790252.db2.gz MXXCXQDATRPYND-WDSKDSINSA-N 0 0 114.144 0.753 10 0 ACAERN c1ncc2c(n1)NSO2 39052372 571789854 /nfs/dbraw/zinc/78/98/54/571789854.db2.gz VLKIFBGWEPIASI-UHFFFAOYSA-N 0 0 141.155 0.844 10 0 ACAERN CSC1(c2cnc(N)nc2N)CC1 140244079 571789870 /nfs/dbraw/zinc/78/98/70/571789870.db2.gz UYQRDCJRCGFXOR-UHFFFAOYSA-N 0 0 196.279 0.993 10 0 ACAERN CC(=O)C1(c2nnc(C)o2)CC1 140243569 571790253 /nfs/dbraw/zinc/79/02/53/571790253.db2.gz SCCNZIATNOKXTR-UHFFFAOYSA-N 0 0 166.180 0.999 10 0 ACAERN CCCn1nncc1N[C@@H](CC)CO 301016172 571789890 /nfs/dbraw/zinc/78/98/90/571789890.db2.gz YQKUNOIKFPGDML-QMMMGPOBSA-N 0 0 198.270 0.871 10 0 ACAERN C[C@@H]1CNc2[nH]c(N)nc(=O)c2S1 27635993 571790257 /nfs/dbraw/zinc/79/02/57/571790257.db2.gz TZOYFGWMLXZXPQ-GSVOUGTGSA-N 0 0 198.251 0.258 10 0 ACAERN O=C1CCC2(C[C@H]1CO)OCCO2 140221295 571789970 /nfs/dbraw/zinc/78/99/70/571789970.db2.gz ZGCCFZTVOBTHTB-ZETCQYMHSA-N 0 0 186.207 0.091 10 0 ACAERN CC1=NN(C(N)=S)[C@](C)(NO)C1 140204156 571790036 /nfs/dbraw/zinc/79/00/36/571790036.db2.gz WODVDAAHVXZVIO-LURJTMIESA-N 0 0 188.256 0.007 10 0 ACAERN NC(=O)C[C@@H](O)c1ccccc1 2041834 571790069 /nfs/dbraw/zinc/79/00/69/571790069.db2.gz RHWRQKAVZMHQSH-MRVPVSSYSA-N 0 0 165.192 0.595 10 0 ACAERN CC(C)(C)OC(=O)[C@H](N)C1CC(=O)C1 96028401 571790135 /nfs/dbraw/zinc/79/01/35/571790135.db2.gz FRZJFCYWVRGJIY-MRVPVSSYSA-N 0 0 199.250 0.635 10 0 ACAERN COCOCCCC(C)=O 140236578 571790672 /nfs/dbraw/zinc/79/06/72/571790672.db2.gz MCJLRCUIBJAJSX-UHFFFAOYSA-N 0 0 146.186 0.976 10 0 ACAERN OC[C@@H]1N=C1c1ccccc1 2031863 571790288 /nfs/dbraw/zinc/79/02/88/571790288.db2.gz FERWRXQNBLZZPM-QMMMGPOBSA-N 0 0 147.177 0.850 10 0 ACAERN O[C@H](c1ccc2c(c1)OCO2)[C@H]1CO1 2001299 571790308 /nfs/dbraw/zinc/79/03/08/571790308.db2.gz XEOWEKPMJACSSM-NXEZZACHSA-N 0 0 194.186 0.848 10 0 ACAERN O=C1NCc2nccnc2N1 39053568 571790673 /nfs/dbraw/zinc/79/06/73/571790673.db2.gz WEVWMDXKENHVCZ-UHFFFAOYSA-N 0 0 150.141 0.125 10 0 ACAERN C=C(OCCOC)OCCOC 39215294 571790358 /nfs/dbraw/zinc/79/03/58/571790358.db2.gz OINULDBFUZIZPS-UHFFFAOYSA-N 0 0 176.212 0.784 10 0 ACAERN C[C@@H](CO)S(=O)(=O)C(C)(C)C 2031988 571790365 /nfs/dbraw/zinc/79/03/65/571790365.db2.gz NQKWJQNPXCXVHB-LURJTMIESA-N 0 0 180.269 0.581 10 0 ACAERN CCn1ccnc1N1CC[C@](C)(O)C1 234185362 571790676 /nfs/dbraw/zinc/79/06/76/571790676.db2.gz FZAAISQTOLPJPL-JTQLQIEISA-N 0 0 195.266 0.864 10 0 ACAERN COc1cc(N)c(F)cc1CO 140238775 571790409 /nfs/dbraw/zinc/79/04/09/571790409.db2.gz UYLZWTWSKONXBQ-UHFFFAOYSA-N 0 0 171.171 0.909 10 0 ACAERN CCNc1nc(F)nc(NCC)n1 2031523 571790445 /nfs/dbraw/zinc/79/04/45/571790445.db2.gz IAOIUQIYUMWLMM-UHFFFAOYSA-N 0 0 185.206 0.874 10 0 ACAERN CCOc1cccn(COC)c1=O 71501964 571790447 /nfs/dbraw/zinc/79/04/47/571790447.db2.gz FOGMQXMIZUDBNP-UHFFFAOYSA-N 0 0 183.207 0.851 10 0 ACAERN OCCOP1OCCO1 2004465 571790559 /nfs/dbraw/zinc/79/05/59/571790559.db2.gz MFWMOQNHOILVPR-UHFFFAOYSA-N 0 0 152.086 0.269 10 0 ACAERN CCCOC(=O)CF 2024047 571790484 /nfs/dbraw/zinc/79/04/84/571790484.db2.gz IRWIXUQVVIFUPL-UHFFFAOYSA-N 0 0 120.123 0.909 10 0 ACAERN O=c1cccc(O)cc1 2037704 571790531 /nfs/dbraw/zinc/79/05/31/571790531.db2.gz DTRXCAYCFNOXMH-UHFFFAOYSA-N 0 0 122.123 0.752 10 0 ACAERN COc1ccc(CNC=O)cc1O 140209852 571790535 /nfs/dbraw/zinc/79/05/35/571790535.db2.gz OMNMOUHXZJOTKL-UHFFFAOYSA-N 0 0 181.191 0.647 10 0 ACAERN NC(=O)c1c([S-])s[nH]c1=S 2012969 571790576 /nfs/dbraw/zinc/79/05/76/571790576.db2.gz XQCCKHXLNGUXRZ-UHFFFAOYSA-N 0 0 192.290 0.819 10 0 ACAERN C/C=C\CO[N+](=O)[O-] 143262880 571790629 /nfs/dbraw/zinc/79/06/29/571790629.db2.gz XQUMFJXTQSAEHZ-IHWYPQMZSA-N 0 0 117.104 0.771 10 0 ACAERN CCNc1nc(CC)nc(OC)n1 2037337 571790690 /nfs/dbraw/zinc/79/06/90/571790690.db2.gz KMUNXDCQPABTSC-UHFFFAOYSA-N 0 0 182.227 0.874 10 0 ACAERN CNc1csc(=O)[nH]1 140229584 571790698 /nfs/dbraw/zinc/79/06/98/571790698.db2.gz HQYIZNXNJYLNCQ-UHFFFAOYSA-N 0 0 130.172 0.471 10 0 ACAERN c1ncc2conc2n1 39053374 571790700 /nfs/dbraw/zinc/79/07/00/571790700.db2.gz HSPLOBDPVYDNDI-UHFFFAOYSA-N 0 0 121.099 0.618 10 0 ACAERN Cc1nc(C)c2nc[nH]c2n1 39053691 571790704 /nfs/dbraw/zinc/79/07/04/571790704.db2.gz LCNSRLOKWJJBSO-UHFFFAOYSA-N 0 0 148.169 0.970 10 0 ACAERN CCOC(=O)C=C1NCCO1 39216437 571790722 /nfs/dbraw/zinc/79/07/22/571790722.db2.gz GIBRCNXWTHMQQD-AATRIKPKSA-N 0 0 157.169 0.011 10 0 ACAERN C[C@@H]1OC(C)(C)C[C@@H]1O 2011399 571790723 /nfs/dbraw/zinc/79/07/23/571790723.db2.gz LQNXAZISXNVYTF-WDSKDSINSA-N 0 0 130.187 0.935 10 0 ACAERN CC(C)(C)NCc1nc(C(N)=O)no1 227229487 571790735 /nfs/dbraw/zinc/79/07/35/571790735.db2.gz HWNOOSXXHLJVCG-UHFFFAOYSA-N 0 0 198.226 0.057 10 0 ACAERN Cc1nc(=S)[nH]c(=S)[nH]1 2034058 571790745 /nfs/dbraw/zinc/79/07/45/571790745.db2.gz YDCBAUVTRSCXFI-UHFFFAOYSA-N 0 0 159.239 0.757 10 0 ACAERN CN(C(=O)C=O)c1ccc(F)cc1 140214856 571790747 /nfs/dbraw/zinc/79/07/47/571790747.db2.gz MBJJDTGLCMTNTQ-UHFFFAOYSA-N 0 0 181.166 0.987 10 0 ACAERN C[C@H]1CNc2[nH]c(N)nc(=O)c2S1 27635999 571790752 /nfs/dbraw/zinc/79/07/52/571790752.db2.gz TZOYFGWMLXZXPQ-VKHMYHEASA-N 0 0 198.251 0.258 10 0 ACAERN CC(=O)NC(C)(C)C[C@H](C)O 2042202 571790763 /nfs/dbraw/zinc/79/07/63/571790763.db2.gz UYZFXBBKTBKSFR-LURJTMIESA-N 0 0 159.229 0.672 10 0 ACAERN CNN1Cc2ccccc2CC1=O 2007545 571790768 /nfs/dbraw/zinc/79/07/68/571790768.db2.gz LPMXHTSWSHVNSG-UHFFFAOYSA-N 0 0 176.219 0.706 10 0 ACAERN Cc1ncnc2c1nnn2C 39053642 571790795 /nfs/dbraw/zinc/79/07/95/571790795.db2.gz AENHXMMNJIPNSE-UHFFFAOYSA-N 0 0 149.157 0.067 10 0 ACAERN CC[C@H](CCO)C(=O)OC 37631814 571790806 /nfs/dbraw/zinc/79/08/06/571790806.db2.gz KOROTALGOTWKAI-ZCFIWIBFSA-N 0 0 146.186 0.568 10 0 ACAERN CCCCC(=O)NC(C)=O 2023063 571790814 /nfs/dbraw/zinc/79/08/14/571790814.db2.gz VTOASMNQWRXNMC-UHFFFAOYSA-N 0 0 143.186 0.839 10 0 ACAERN C[P@](=O)(NN)c1ccccc1 2028040 571790818 /nfs/dbraw/zinc/79/08/18/571790818.db2.gz QKLBGPAESFMKGB-LLVKDONJSA-N 0 0 170.152 0.683 10 0 ACAERN CNC(=O)CC[N@H+](C)[C@@H](C)C(C)=O 234362598 571790831 /nfs/dbraw/zinc/79/08/31/571790831.db2.gz CLUZSXVVCKIQFU-ZETCQYMHSA-N 0 0 186.255 0.032 10 0 ACAERN CNC=C(C)C(=O)OC 143218593 571790847 /nfs/dbraw/zinc/79/08/47/571790847.db2.gz VABCDQGHJCAUJL-SNAWJCMRSA-N 0 0 129.159 0.283 10 0 ACAERN c1ncc2cnoc2n1 39053832 571790860 /nfs/dbraw/zinc/79/08/60/571790860.db2.gz LGWJJQHOHBAZIF-UHFFFAOYSA-N 0 0 121.099 0.618 10 0 ACAERN CCCC(=O)NC(C)=O 2015554 571790864 /nfs/dbraw/zinc/79/08/64/571790864.db2.gz IDVHWCVIBYZUKP-UHFFFAOYSA-N 0 0 129.159 0.449 10 0 ACAERN CC(C)OC(=O)CF 2040646 571790868 /nfs/dbraw/zinc/79/08/68/571790868.db2.gz HERCSPPGAAQXBN-UHFFFAOYSA-N 0 0 120.123 0.908 10 0 ACAERN COc1c(O)cncc1CO 140148408 571790880 /nfs/dbraw/zinc/79/08/80/571790880.db2.gz XBFPJDRMWUIVLB-UHFFFAOYSA-N 0 0 155.153 0.288 10 0 ACAERN CC(=O)[C@@H]1O[C@@H]1C 2018079 571790918 /nfs/dbraw/zinc/79/09/18/571790918.db2.gz IAHUKWSQLBRAIN-UHNVWZDZSA-N 0 0 100.117 0.363 10 0 ACAERN CC[C@@H](C(=O)NC(N)=O)C(C)C 2041837 571790974 /nfs/dbraw/zinc/79/09/74/571790974.db2.gz NSLYJMNWPBZJEB-ZCFIWIBFSA-N 0 0 172.228 0.864 10 0 ACAERN O=C1CCCCC[C@@H](O)[C@H]1O 140234413 571790981 /nfs/dbraw/zinc/79/09/81/571790981.db2.gz SUYJNAATTUXRRL-HTRCEHHLSA-N 0 0 158.197 0.241 10 0 ACAERN CC1(C)CC(=O)N1[C@@H]1CCC[C@@H]1O 687801138 571791703 /nfs/dbraw/zinc/79/17/03/571791703.db2.gz HPPFLYIOMSEIHW-SFYZADRCSA-N 0 0 183.251 0.911 10 0 ACAERN Cc1nc(C)c(CO)cc1CO 37637968 571791709 /nfs/dbraw/zinc/79/17/09/571791709.db2.gz GXUYKKQPHHFXQT-UHFFFAOYSA-N 0 0 167.208 0.683 10 0 ACAERN CC1(C)CC(=O)N1Cc1ncon1 687801115 571791099 /nfs/dbraw/zinc/79/10/99/571791099.db2.gz QTACJRKFMGUWLO-UHFFFAOYSA-N 0 0 181.195 0.581 10 0 ACAERN CC1(C)CC(=O)N1[C@H]1CCC[C@H]1O 687801137 571791109 /nfs/dbraw/zinc/79/11/09/571791109.db2.gz HPPFLYIOMSEIHW-JGVFFNPUSA-N 0 0 183.251 0.911 10 0 ACAERN C[C@@H]1C(=O)C[C@@H](O)[C@@H]1C 116901179 571791713 /nfs/dbraw/zinc/79/17/13/571791713.db2.gz LQFQOTBIQLUKMN-NGJCXOISSA-N 0 0 128.171 0.592 10 0 ACAERN C[C@H](O)CCN1C(=O)[C@H]2CCC[C@H]21 687801131 571791232 /nfs/dbraw/zinc/79/12/32/571791232.db2.gz JDAKKEVZTIVUND-XHNCKOQMSA-N 0 0 183.251 0.768 10 0 ACAERN Cc1nc(Cl)c2[nH]c(=O)[nH]c2n1 37637647 571791264 /nfs/dbraw/zinc/79/12/64/571791264.db2.gz GFDFHHNINLNSEE-UHFFFAOYSA-N 0 0 184.586 0.608 10 0 ACAERN CN1[C@H]2CC[C@@H]1C(=O)[C@@H](F)C2 140151745 571791288 /nfs/dbraw/zinc/79/12/88/571791288.db2.gz WVZUPYSYPZLZLT-LYFYHCNISA-N 0 0 157.188 0.760 10 0 ACAERN CCCSc1cc(=O)[nH]c(N)n1 37637763 571791308 /nfs/dbraw/zinc/79/13/08/571791308.db2.gz IEBDTDIWVRAKBD-UHFFFAOYSA-N 0 0 185.252 0.854 10 0 ACAERN CC1=NN(C(N)=S)[C@@](C)(NO)C1 140204004 571791337 /nfs/dbraw/zinc/79/13/37/571791337.db2.gz WODVDAAHVXZVIO-ZCFIWIBFSA-N 0 0 188.256 0.007 10 0 ACAERN OC[C@@H](O)[C@@H]1CCCn2cccc21 140215010 571791351 /nfs/dbraw/zinc/79/13/51/571791351.db2.gz XTNZTGODUMYWOM-PSASIEDQSA-N 0 0 181.235 0.719 10 0 ACAERN CN1CCC[C@H]1c1ncon1 140152297 571791371 /nfs/dbraw/zinc/79/13/71/571791371.db2.gz KHOWVSSHPNVKSY-LURJTMIESA-N 0 0 153.185 0.836 10 0 ACAERN CCn1ccnc1N1CC[C@@](C)(O)C1 234185088 571791442 /nfs/dbraw/zinc/79/14/42/571791442.db2.gz FZAAISQTOLPJPL-SNVBAGLBSA-N 0 0 195.266 0.864 10 0 ACAERN COCNC(=O)c1cccc(C)n1 140273115 571791479 /nfs/dbraw/zinc/79/14/79/571791479.db2.gz AQOJVMHWGSPKQG-UHFFFAOYSA-N 0 0 180.207 0.724 10 0 ACAERN O=C1CCCCC[C@H](O)[C@@H]1O 140234044 571791497 /nfs/dbraw/zinc/79/14/97/571791497.db2.gz SUYJNAATTUXRRL-XPUUQOCRSA-N 0 0 158.197 0.241 10 0 ACAERN CC[C@]1(C)SC(=O)[C@@H]1NC(C)=O 140223584 571791524 /nfs/dbraw/zinc/79/15/24/571791524.db2.gz GTQBDKSAYITDPT-XPUUQOCRSA-N 0 0 187.264 0.933 10 0 ACAERN CN1C[C@H](O)Cc2c(N)cccc21 116917329 571791673 /nfs/dbraw/zinc/79/16/73/571791673.db2.gz ZCKNNDLTJRYXPE-SSDOTTSWSA-N 0 0 178.235 0.622 10 0 ACAERN COC(=O)[C@]1(N)CC[C@@H](C)CC1=O 140209723 571791615 /nfs/dbraw/zinc/79/16/15/571791615.db2.gz BTTBIIOGWXOEMC-MUWHJKNJSA-N 0 0 185.223 0.246 10 0 ACAERN CCOc1cccn(CCOC)c1=O 71502080 571791619 /nfs/dbraw/zinc/79/16/19/571791619.db2.gz NHJJSWZCUPESNF-UHFFFAOYSA-N 0 0 197.234 0.893 10 0 ACAERN COCCn1cccc(OC)c1=O 71502476 571791662 /nfs/dbraw/zinc/79/16/62/571791662.db2.gz TVXVRZHSYRUYSY-UHFFFAOYSA-N 0 0 183.207 0.503 10 0 ACAERN O=c1cc(CF)nc[nH]1 39053688 571791759 /nfs/dbraw/zinc/79/17/59/571791759.db2.gz RTCFEZGAMPOTBM-UHFFFAOYSA-N 0 0 128.106 0.239 10 0 ACAERN CCn1cc(C(=O)C(C)(C)O)cn1 234184761 571791779 /nfs/dbraw/zinc/79/17/79/571791779.db2.gz OOGAWOXDRHGDOD-UHFFFAOYSA-N 0 0 182.223 0.857 10 0 ACAERN Cc1cccc(C=O)[n+]1[O-] 39052037 571791814 /nfs/dbraw/zinc/79/18/14/571791814.db2.gz PWKNOZQGVCXXLO-UHFFFAOYSA-N 0 0 137.138 0.441 10 0 ACAERN Cn1c(=O)[nH]c(=S)c2[nH]c(=O)[nH]c21 37637772 571791834 /nfs/dbraw/zinc/79/18/34/571791834.db2.gz IYUMIMWBQZZMAX-UHFFFAOYSA-N 0 0 198.207 0.025 10 0 ACAERN CN(c1ccnn1C)[C@H]1CCOC1 687801243 571791859 /nfs/dbraw/zinc/79/18/59/571791859.db2.gz BMOMURFYHYRRAY-QMMMGPOBSA-N 0 0 181.239 0.645 10 0 ACAERN CC[C@@H](CCO)C(=O)OC 37631812 571791866 /nfs/dbraw/zinc/79/18/66/571791866.db2.gz KOROTALGOTWKAI-LURJTMIESA-N 0 0 146.186 0.568 10 0 ACAERN C[C@](C[NH3+])(Cc1ncccn1)C(=O)[O-] 235715764 571792023 /nfs/dbraw/zinc/79/20/23/571792023.db2.gz HGOLUERKQUFIEZ-SECBINFHSA-N 0 0 195.222 0.069 10 0 ACAERN O=C(N1CCCC1)[C@]12COC[C@H]1C2 689175878 571792043 /nfs/dbraw/zinc/79/20/43/571792043.db2.gz VXFNXNVVTVJZOE-PSASIEDQSA-N 0 0 181.235 0.645 10 0 ACAERN O[C@H]1CCC[C@H]1n1cncn1 37694475 571793654 /nfs/dbraw/zinc/79/36/54/571793654.db2.gz XRXFLTJBKMQKFX-RQJHMYQMSA-N 0 0 153.185 0.364 10 0 ACAERN Cn1c(N)c(N)c(=S)[nH]c1=O 37637771 571792091 /nfs/dbraw/zinc/79/20/91/571792091.db2.gz ATVVFOIKAWOLCB-UHFFFAOYSA-N 0 0 172.213 0.020 10 0 ACAERN C[NH2+]C[C@@H](C)O[C@@H](C)C(=O)[O-] 234366678 571792206 /nfs/dbraw/zinc/79/22/06/571792206.db2.gz JNTDZJMTYXACTC-RITPCOANSA-N 0 0 161.201 0.084 10 0 ACAERN CC[N@H+]([C@H](C)COC)[C@H](C)C(=O)[O-] 249893969 571792218 /nfs/dbraw/zinc/79/22/18/571792218.db2.gz FBCQQFVQDYVVMF-HTQZYQBOSA-N 0 0 189.255 0.816 10 0 ACAERN Cc1ccccc1OC[C@@H](O)CON 19785973 571792309 /nfs/dbraw/zinc/79/23/09/571792309.db2.gz JEJBASAOWMXFGJ-SECBINFHSA-N 0 0 197.234 0.625 10 0 ACAERN O=CN1Cc2ccccc2C1=O 116863352 571792332 /nfs/dbraw/zinc/79/23/32/571792332.db2.gz BQQKQEYXZIUQPF-UHFFFAOYSA-N 0 0 161.160 0.799 10 0 ACAERN C[C@H](O)CCN1C(=O)[C@H]2CCC[C@@H]21 687801129 571792417 /nfs/dbraw/zinc/79/24/17/571792417.db2.gz JDAKKEVZTIVUND-CIUDSAMLSA-N 0 0 183.251 0.768 10 0 ACAERN CCn1cc(C(=N)OC)cn1 234184666 571792430 /nfs/dbraw/zinc/79/24/30/571792430.db2.gz KFKIWHNTGXSFCW-UHFFFAOYSA-N 0 0 153.185 0.875 10 0 ACAERN CC1(C)CC(=O)N1[C@H]1CCC[C@@H]1O 687801139 571792454 /nfs/dbraw/zinc/79/24/54/571792454.db2.gz HPPFLYIOMSEIHW-YUMQZZPRSA-N 0 0 183.251 0.911 10 0 ACAERN Cc1cnc2c(n1)CN=CN2 39053401 571792460 /nfs/dbraw/zinc/79/24/60/571792460.db2.gz XMMMYOVZIYUVPF-UHFFFAOYSA-N 0 0 148.169 0.548 10 0 ACAERN CC1=NCc2nccnc2N1 39053403 571792466 /nfs/dbraw/zinc/79/24/66/571792466.db2.gz PPKCJRSFKAIQMJ-UHFFFAOYSA-N 0 0 148.169 0.630 10 0 ACAERN CCC(=O)[C@H](CC)CO 116902119 571792473 /nfs/dbraw/zinc/79/24/73/571792473.db2.gz IBHXNPKKURBXMU-ZCFIWIBFSA-N 0 0 130.187 0.984 10 0 ACAERN CC(=O)CCNC(=O)c1cccnc1 19782729 571792528 /nfs/dbraw/zinc/79/25/28/571792528.db2.gz VFXOKGQGPTUMIW-UHFFFAOYSA-N 0 0 192.218 0.791 10 0 ACAERN c1ncc2nsnc2n1 39053811 571792542 /nfs/dbraw/zinc/79/25/42/571792542.db2.gz XCVKRTSGXGPIJJ-UHFFFAOYSA-N 0 0 138.155 0.481 10 0 ACAERN C[C@H](O)CCN1C(=O)[C@@H]2CCC[C@@H]21 687801132 571792546 /nfs/dbraw/zinc/79/25/46/571792546.db2.gz JDAKKEVZTIVUND-YIZRAAEISA-N 0 0 183.251 0.768 10 0 ACAERN CC(C)(C)NC(=O)N1C(=O)C=CC1=O 37637687 571792577 /nfs/dbraw/zinc/79/25/77/571792577.db2.gz UDBPXJMECPJDTB-UHFFFAOYSA-N 0 0 196.206 0.420 10 0 ACAERN CN(c1ccnn1C)[C@@H]1CCOC1 687801242 571792603 /nfs/dbraw/zinc/79/26/03/571792603.db2.gz BMOMURFYHYRRAY-MRVPVSSYSA-N 0 0 181.239 0.645 10 0 ACAERN c1ncc2nocc2n1 39053820 571792614 /nfs/dbraw/zinc/79/26/14/571792614.db2.gz COGLFIODYRINPZ-UHFFFAOYSA-N 0 0 121.099 0.618 10 0 ACAERN OC[C@H](O)CN1CCC[C@H]1C(F)F 687801154 571792659 /nfs/dbraw/zinc/79/26/59/571792659.db2.gz DSRUZYCKIRQXHM-RQJHMYQMSA-N 0 0 195.209 0.069 10 0 ACAERN CC1(C)CN(CCCCO)C(=O)O1 687801145 571792674 /nfs/dbraw/zinc/79/26/74/571792674.db2.gz YZBZWMZFWWHSHQ-UHFFFAOYSA-N 0 0 187.239 0.990 10 0 ACAERN CCn1ccnc1CON 234185557 571792677 /nfs/dbraw/zinc/79/26/77/571792677.db2.gz QPOBUMLXYDPRBW-UHFFFAOYSA-N 0 0 141.174 0.293 10 0 ACAERN CC1(C)CC(=O)N1[C@@H]1CCC[C@H]1O 687801136 571792682 /nfs/dbraw/zinc/79/26/82/571792682.db2.gz HPPFLYIOMSEIHW-HTQZYQBOSA-N 0 0 183.251 0.911 10 0 ACAERN CN1C[C@@H](O)Cc2c(N)cccc21 116917327 571792714 /nfs/dbraw/zinc/79/27/14/571792714.db2.gz ZCKNNDLTJRYXPE-ZETCQYMHSA-N 0 0 178.235 0.622 10 0 ACAERN Cn1c(N)c(N)c(=S)[nH]c1=S 37637773 571792717 /nfs/dbraw/zinc/79/27/17/571792717.db2.gz OMVFTJKVVAURNI-UHFFFAOYSA-N 0 0 188.281 0.977 10 0 ACAERN OC[C@@H](O)CN1CCC[C@H]1C(F)F 687801153 571792766 /nfs/dbraw/zinc/79/27/66/571792766.db2.gz DSRUZYCKIRQXHM-BQBZGAKWSA-N 0 0 195.209 0.069 10 0 ACAERN CCOC(=O)[C@H](C)N[C@@H]1C[C@H]1C 250666126 571792800 /nfs/dbraw/zinc/79/28/00/571792800.db2.gz ILNSGSMZZLYBKJ-GJMOJQLCSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@H]1NC(=O)N(c2ccccc2)[C@@H]1O 27657507 571792863 /nfs/dbraw/zinc/79/28/63/571792863.db2.gz WYYAXSKEGSIYFF-VXNVDRBHSA-N 0 0 192.218 0.923 10 0 ACAERN C[C@H](O)CCN1C(=O)[C@@H]2CCC[C@H]21 687801130 571792871 /nfs/dbraw/zinc/79/28/71/571792871.db2.gz JDAKKEVZTIVUND-DJLDLDEBSA-N 0 0 183.251 0.768 10 0 ACAERN CC[C@]1(C)C(=O)NC(=O)N(C)C1=O 2048764 571792970 /nfs/dbraw/zinc/79/29/70/571792970.db2.gz QHLIBGLNARDFHA-MRVPVSSYSA-N 0 0 184.195 0.111 10 0 ACAERN COC(=O)Cn1cccc(OC)c1=O 71502261 571792985 /nfs/dbraw/zinc/79/29/85/571792985.db2.gz VNBUKCQZXVLMHU-UHFFFAOYSA-N 0 0 197.190 0.030 10 0 ACAERN OCCCN1CCCn2ccnc21 687801114 571793072 /nfs/dbraw/zinc/79/30/72/571793072.db2.gz DPHUIFWJORTZQK-UHFFFAOYSA-N 0 0 181.239 0.476 10 0 ACAERN C[NH2+]CC1CC(O[C@H](C)C(=O)[O-])C1 234361042 571793245 /nfs/dbraw/zinc/79/32/45/571793245.db2.gz RFMZWRAGQKLBRF-JECWYVHBSA-N 0 0 187.239 0.474 10 0 ACAERN O=C([O-])[C@H]([NH2+][C@@H]1CCC[C@H]1O)C1CC1 250671556 571793265 /nfs/dbraw/zinc/79/32/65/571793265.db2.gz UYAMFZNUNDRRHY-IWSPIJDZSA-N 0 0 199.250 0.353 10 0 ACAERN CN1CC(=O)Cc2c(N)cccc21 116918191 571793304 /nfs/dbraw/zinc/79/33/04/571793304.db2.gz DPRDEAZIQYKSBI-UHFFFAOYSA-N 0 0 176.219 0.830 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@@H]1CCC[C@H]1O 245224721 571793331 /nfs/dbraw/zinc/79/33/31/571793331.db2.gz CIHFZCQYKPVTOD-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H]1C(=O)C[C@H](O)[C@@H]1C 116901186 571793345 /nfs/dbraw/zinc/79/33/45/571793345.db2.gz LQFQOTBIQLUKMN-SRQIZXRXSA-N 0 0 128.171 0.592 10 0 ACAERN COc1cncc([C@@H](O)[C@@H](C)O)c1C 687650805 571793347 /nfs/dbraw/zinc/79/33/47/571793347.db2.gz IPEIXOQYERUDGG-XCBNKYQSSA-N 0 0 197.234 0.813 10 0 ACAERN CC[C@@](C)(OC)[C@H](N)c1nnnn1C 687924272 571795907 /nfs/dbraw/zinc/79/59/07/571795907.db2.gz FYYQXUXTAXQHGY-HTRCEHHLSA-N 0 0 199.258 0.025 10 0 ACAERN CC[N@H+]([C@@H](C)COC)[C@H](C)C(=O)[O-] 249893971 571793310 /nfs/dbraw/zinc/79/33/10/571793310.db2.gz FBCQQFVQDYVVMF-JGVFFNPUSA-N 0 0 189.255 0.816 10 0 ACAERN CC1=c2oc(C)c(C)c(=O)c2=C1C 38220551 571793420 /nfs/dbraw/zinc/79/34/20/571793420.db2.gz PLOHMFQDIAFMOD-UHFFFAOYSA-N 0 0 176.215 0.611 10 0 ACAERN CC(C)[C@@H]1COC(=O)C(=O)N1C 116920781 571793517 /nfs/dbraw/zinc/79/35/17/571793517.db2.gz NAQWVYNCVJLYCJ-LURJTMIESA-N 0 0 171.196 0.026 10 0 ACAERN Cc1cnn(C[C@H](C)O)c1 37694573 571796764 /nfs/dbraw/zinc/79/67/64/571796764.db2.gz YZJPGBPCXMZIIG-ZETCQYMHSA-N 0 0 140.186 0.572 10 0 ACAERN C[NH2+]C[C@@H](C)OCC(C)(C)C(=O)[O-] 234364853 571793570 /nfs/dbraw/zinc/79/35/70/571793570.db2.gz RCFXYBYZGVBOCZ-SSDOTTSWSA-N 0 0 189.255 0.722 10 0 ACAERN CC[C@@H](NC(C)(C)CO)C(=O)OC 687801296 571793592 /nfs/dbraw/zinc/79/35/92/571793592.db2.gz XGCHVLOCLCXCNZ-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN CCC(=O)[C@@H](CC)CO 116902117 571793609 /nfs/dbraw/zinc/79/36/09/571793609.db2.gz IBHXNPKKURBXMU-LURJTMIESA-N 0 0 130.187 0.984 10 0 ACAERN Nc1ncccc1-c1c[nH]nn1 116909323 571793627 /nfs/dbraw/zinc/79/36/27/571793627.db2.gz FQUVYYJGEVREEA-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN COc1cncc([C@@H](O)[C@H](C)O)c1C 687650806 571793661 /nfs/dbraw/zinc/79/36/61/571793661.db2.gz IPEIXOQYERUDGG-XVKPBYJWSA-N 0 0 197.234 0.813 10 0 ACAERN COC(Cn1c(C)cccc1=O)OC 71512402 571793673 /nfs/dbraw/zinc/79/36/73/571793673.db2.gz WTEDYKHXDYLZHG-UHFFFAOYSA-N 0 0 197.234 0.776 10 0 ACAERN COc1cncc([C@H](O)[C@H](C)O)c1C 687650804 571793697 /nfs/dbraw/zinc/79/36/97/571793697.db2.gz IPEIXOQYERUDGG-OIBJUYFYSA-N 0 0 197.234 0.813 10 0 ACAERN CC[N@H+](C[C@H](C)O)[C@H](C)CC(=O)[O-] 249944572 571793744 /nfs/dbraw/zinc/79/37/44/571793744.db2.gz ISNBONCQFVKNBK-SFYZADRCSA-N 0 0 189.255 0.552 10 0 ACAERN CC[C@](C)(OC)[C@@H](N)c1nnnn1C 687924285 571793770 /nfs/dbraw/zinc/79/37/70/571793770.db2.gz FYYQXUXTAXQHGY-XPUUQOCRSA-N 0 0 199.258 0.025 10 0 ACAERN COc1cncc([C@H](O)[C@@H](C)O)c1C 687650803 571793788 /nfs/dbraw/zinc/79/37/88/571793788.db2.gz IPEIXOQYERUDGG-GMSGAONNSA-N 0 0 197.234 0.813 10 0 ACAERN CC(C)CCC1=NCC(=O)N1 116914532 571793860 /nfs/dbraw/zinc/79/38/60/571793860.db2.gz IQHGTDWPLAZDFN-UHFFFAOYSA-N 0 0 154.213 0.951 10 0 ACAERN C[NH2+]CC1CC(O[C@@H](C)C(=O)[O-])C1 234360959 571793923 /nfs/dbraw/zinc/79/39/23/571793923.db2.gz RFMZWRAGQKLBRF-KKMMWDRVSA-N 0 0 187.239 0.474 10 0 ACAERN CSCCC(=O)C=O 116878460 571796772 /nfs/dbraw/zinc/79/67/72/571796772.db2.gz JVIJKNZCTFNWAN-UHFFFAOYSA-N 0 0 132.184 0.508 10 0 ACAERN Cc1cccc(=O)n1CCCO 37670332 571794013 /nfs/dbraw/zinc/79/40/13/571794013.db2.gz SPHSIYFYXLGNLD-UHFFFAOYSA-N 0 0 167.208 0.539 10 0 ACAERN CC[C@@](C)(OC)[C@@H](N)c1nnnn1C 687924276 571794042 /nfs/dbraw/zinc/79/40/42/571794042.db2.gz FYYQXUXTAXQHGY-POYBYMJQSA-N 0 0 199.258 0.025 10 0 ACAERN CC[C@](C)(OC)[C@H](N)c1nnnn1C 687924280 571794153 /nfs/dbraw/zinc/79/41/53/571794153.db2.gz FYYQXUXTAXQHGY-SVRRBLITSA-N 0 0 199.258 0.025 10 0 ACAERN CCO[C@@H](C)OC(C)=O 2045861 571794219 /nfs/dbraw/zinc/79/42/19/571794219.db2.gz FAIARWOGQAQTPS-ZCFIWIBFSA-N 0 0 132.159 0.932 10 0 endogenous,in-man ACAERN CC[C@@H](O)Cn1cc(C)cn1 37694575 571794324 /nfs/dbraw/zinc/79/43/24/571794324.db2.gz HMCHKVDGNWAAGD-MRVPVSSYSA-N 0 0 154.213 0.962 10 0 ACAERN C[NH2+]C[C@@H](C)O[C@H](C)C(=O)[O-] 234366932 571794332 /nfs/dbraw/zinc/79/43/32/571794332.db2.gz JNTDZJMTYXACTC-PHDIDXHHSA-N 0 0 161.201 0.084 10 0 ACAERN CC[C@H](O)Cn1cncn1 37694473 571794339 /nfs/dbraw/zinc/79/43/39/571794339.db2.gz QQJIRQMOCFESJB-LURJTMIESA-N 0 0 141.174 0.049 10 0 ACAERN O=C(N1CCCC1)[C@@]12COC[C@@H]1C2 689175886 571794397 /nfs/dbraw/zinc/79/43/97/571794397.db2.gz VXFNXNVVTVJZOE-WPRPVWTQSA-N 0 0 181.235 0.645 10 0 ACAERN CC[C@H](O)CSCCO 37689204 571794424 /nfs/dbraw/zinc/79/44/24/571794424.db2.gz XMWFHTLENRXAPF-LURJTMIESA-N 0 0 150.243 0.483 10 0 ACAERN C[C@H](O)CSc1nccc(=O)[nH]1 37696949 571794581 /nfs/dbraw/zinc/79/45/81/571794581.db2.gz ZDAWRGLCDQOBFX-YFKPBYRVSA-N 0 0 186.236 0.243 10 0 ACAERN Cc1ccccc1OC[C@H](O)CON 19785974 571794582 /nfs/dbraw/zinc/79/45/82/571794582.db2.gz JEJBASAOWMXFGJ-VIFPVBQESA-N 0 0 197.234 0.625 10 0 ACAERN CCN(CC)Cc1nc(C)nn1C 687801322 571794848 /nfs/dbraw/zinc/79/48/48/571794848.db2.gz RMMZGSRROMAVQI-UHFFFAOYSA-N 0 0 182.271 0.965 10 0 ACAERN COC(Cn1ccc(C)cc1=O)OC 71513718 571794854 /nfs/dbraw/zinc/79/48/54/571794854.db2.gz ZTRPTVOYMNZGOE-UHFFFAOYSA-N 0 0 197.234 0.776 10 0 ACAERN COCC[NH2+][C@@H]1C[C@H]2C[C@@]2(C(=O)[O-])C1 713020949 571794879 /nfs/dbraw/zinc/79/48/79/571794879.db2.gz XTRBTYIFCHKUJU-QXFUBDJGSA-N 0 0 199.250 0.476 10 0 ACAERN O[C@@H]1N=CNc2cccnc21 39050855 571794930 /nfs/dbraw/zinc/79/49/30/571794930.db2.gz MUAXPFSVHKOQIP-ZETCQYMHSA-N 0 0 149.153 0.336 10 0 ACAERN CC[C@H](O)CN1CCC(=O)CC1 37688888 571794937 /nfs/dbraw/zinc/79/49/37/571794937.db2.gz ZMWPZWRKNPUMAN-QMMMGPOBSA-N 0 0 171.240 0.422 10 0 ACAERN COC(=O)CN(C)[C@H]1CCC[C@H]1O 250492254 571794943 /nfs/dbraw/zinc/79/49/43/571794943.db2.gz YHBFBWZARPAFHU-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN CC[C@H](NC(C)(C)CO)C(=O)OC 687801297 571794962 /nfs/dbraw/zinc/79/49/62/571794962.db2.gz XGCHVLOCLCXCNZ-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN N#CNCCC(=O)N1CCCC1 163589031 571794987 /nfs/dbraw/zinc/79/49/87/571794987.db2.gz WPQGVEYOSYLKNG-UHFFFAOYSA-N 0 0 167.212 0.070 10 0 ACAERN Clc1n[nH]cc1[C@H]1COCCN1 214506594 571795147 /nfs/dbraw/zinc/79/51/47/571795147.db2.gz VTJKHKDLFRDIFW-ZCFIWIBFSA-N 0 0 187.630 0.724 10 0 ACAERN CNC(=O)N1O[C@@](C)(O)CC1(C)C 2235944 571795205 /nfs/dbraw/zinc/79/52/05/571795205.db2.gz YIOAJONYOJUCGR-MRVPVSSYSA-N 0 0 188.227 0.450 10 0 ACAERN CCOC(=O)Cn1cc(C)ccc1=O 71515485 571795273 /nfs/dbraw/zinc/79/52/73/571795273.db2.gz XIAGMCSNELESKT-UHFFFAOYSA-N 0 0 195.218 0.720 10 0 ACAERN Clc1n[nH]cc1[C@@H]1COCCN1 214506539 571795318 /nfs/dbraw/zinc/79/53/18/571795318.db2.gz VTJKHKDLFRDIFW-LURJTMIESA-N 0 0 187.630 0.724 10 0 ACAERN CCC[C@](C)(O)c1nnnn1C 710861311 571795336 /nfs/dbraw/zinc/79/53/36/571795336.db2.gz XNGBHIULGXVBAL-ZETCQYMHSA-N 0 0 170.216 0.218 10 0 ACAERN O=c1cconc1 116937995 571795437 /nfs/dbraw/zinc/79/54/37/571795437.db2.gz IVKNUIVDQMARCO-UHFFFAOYSA-N 0 0 97.073 0.035 10 0 ACAERN COC(Cn1cccc(C)c1=O)OC 71516926 571795567 /nfs/dbraw/zinc/79/55/67/571795567.db2.gz MUNOKSRVNWGZIO-UHFFFAOYSA-N 0 0 197.234 0.776 10 0 ACAERN COC(=O)c1cc(N)c(N)cc1C 116929197 571795646 /nfs/dbraw/zinc/79/56/46/571795646.db2.gz VNDHGLKOCNWSHY-UHFFFAOYSA-N 0 0 180.207 0.946 10 0 ACAERN CC[C@@H](O)CSCCO 37689205 571795716 /nfs/dbraw/zinc/79/57/16/571795716.db2.gz XMWFHTLENRXAPF-ZCFIWIBFSA-N 0 0 150.243 0.483 10 0 ACAERN CCOC(=O)[C@H](C)N[C@H]1C[C@H]1C 250666124 571795808 /nfs/dbraw/zinc/79/58/08/571795808.db2.gz ILNSGSMZZLYBKJ-CSMHCCOUSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@@H]1NC(=O)N(c2ccccc2)[C@@H]1O 27657505 571795843 /nfs/dbraw/zinc/79/58/43/571795843.db2.gz WYYAXSKEGSIYFF-IONNQARKSA-N 0 0 192.218 0.923 10 0 ACAERN C[C@H](CO)CN(C)Cc1ncno1 687801293 571795949 /nfs/dbraw/zinc/79/59/49/571795949.db2.gz JPWVCUYQKVBSJF-ZETCQYMHSA-N 0 0 185.227 0.130 10 0 ACAERN CNC(=O)N1O[C@](C)(O)CC1(C)C 2235945 571795987 /nfs/dbraw/zinc/79/59/87/571795987.db2.gz YIOAJONYOJUCGR-QMMMGPOBSA-N 0 0 188.227 0.450 10 0 ACAERN OCCP(CCO)c1ccccc1 39238870 571796011 /nfs/dbraw/zinc/79/60/11/571796011.db2.gz UJSFGGLNUFABPE-UHFFFAOYSA-N 0 0 198.202 0.778 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C1(CO)CC1 235721635 571797414 /nfs/dbraw/zinc/79/74/14/571797414.db2.gz HAXJMIHHVDCRAT-QPJJXVBHSA-N 0 0 185.223 0.132 10 0 ACAERN CC[C@@H](O)Cn1cncn1 37694474 571796082 /nfs/dbraw/zinc/79/60/82/571796082.db2.gz QQJIRQMOCFESJB-ZCFIWIBFSA-N 0 0 141.174 0.049 10 0 ACAERN O[C@@H]1CCC[C@@H]1n1cncn1 37694478 571796145 /nfs/dbraw/zinc/79/61/45/571796145.db2.gz XRXFLTJBKMQKFX-NKWVEPMBSA-N 0 0 153.185 0.364 10 0 ACAERN Cc1cccc(=O)n1CCC(N)=S 37670287 571796172 /nfs/dbraw/zinc/79/61/72/571796172.db2.gz FRNQRYRQWVAIFC-UHFFFAOYSA-N 0 0 196.275 0.833 10 0 ACAERN CN(CC(N)=S)CC(F)(F)F 37664647 571796334 /nfs/dbraw/zinc/79/63/34/571796334.db2.gz OEBSCJZOXHQMQC-UHFFFAOYSA-N 0 0 186.202 0.767 10 0 ACAERN CCn1nncc1N[C@@H](C)COC 301017494 571796409 /nfs/dbraw/zinc/79/64/09/571796409.db2.gz YYHXGJVXCRXWPP-ZETCQYMHSA-N 0 0 184.243 0.745 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@H]1CCC[C@H]1O 245224722 571796414 /nfs/dbraw/zinc/79/64/14/571796414.db2.gz CIHFZCQYKPVTOD-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN CN(CC(N)=O)c1cc(N)cc(F)c1 37667967 571796447 /nfs/dbraw/zinc/79/64/47/571796447.db2.gz LRWSLSBTXCGKRF-UHFFFAOYSA-N 0 0 197.213 0.329 10 0 ACAERN COC(Cn1cc(C)ccc1=O)OC 71515639 571796521 /nfs/dbraw/zinc/79/65/21/571796521.db2.gz QKGCDTLWMSEXSP-UHFFFAOYSA-N 0 0 197.234 0.776 10 0 ACAERN CCc1nc(OC2COC2)cc(=O)[nH]1 234194000 571796590 /nfs/dbraw/zinc/79/65/90/571796590.db2.gz XJZRVSAJOHLFEN-UHFFFAOYSA-N 0 0 196.206 0.110 10 0 ACAERN C[C@@H](CO)CN(C)Cc1ncno1 687801292 571796642 /nfs/dbraw/zinc/79/66/42/571796642.db2.gz JPWVCUYQKVBSJF-SSDOTTSWSA-N 0 0 185.227 0.130 10 0 ACAERN Cc1cnn(CC(C)(C)O)c1 37694586 571796665 /nfs/dbraw/zinc/79/66/65/571796665.db2.gz WWIWVEDEVQQYQJ-UHFFFAOYSA-N 0 0 154.213 0.962 10 0 ACAERN O[C@H]1N=CNc2cccnc21 39050856 571796755 /nfs/dbraw/zinc/79/67/55/571796755.db2.gz MUAXPFSVHKOQIP-SSDOTTSWSA-N 0 0 149.153 0.336 10 0 ACAERN CS(=O)(=O)c1nc2cc[nH]cc-2n1 116886025 571796746 /nfs/dbraw/zinc/79/67/46/571796746.db2.gz XPYLKDRDIJCSRP-UHFFFAOYSA-N 0 0 197.219 0.361 10 0 ACAERN CCn1ncc(C(=O)CN)c1Cl 214506666 571796856 /nfs/dbraw/zinc/79/68/56/571796856.db2.gz QRAIFSBBJUBTRF-UHFFFAOYSA-N 0 0 187.630 0.698 10 0 ACAERN O[C@@H]1N=CNc2ncccc21 39050858 571796870 /nfs/dbraw/zinc/79/68/70/571796870.db2.gz DYGFZYIDNISMBG-ZETCQYMHSA-N 0 0 149.153 0.336 10 0 ACAERN O[C@@H]1N=CNc2cnccc21 39050853 571796951 /nfs/dbraw/zinc/79/69/51/571796951.db2.gz PLIBBGOFHVVAGH-ZETCQYMHSA-N 0 0 149.153 0.336 10 0 ACAERN O=C([O-])[C@H]([NH2+][C@H]1CCC[C@H]1O)C1CC1 250671554 571797082 /nfs/dbraw/zinc/79/70/82/571797082.db2.gz UYAMFZNUNDRRHY-DJLDLDEBSA-N 0 0 199.250 0.353 10 0 ACAERN CC1CC(CS(N)(=O)=O)C1 147222162 571797158 /nfs/dbraw/zinc/79/71/58/571797158.db2.gz UZONAFAEWFRFRD-UHFFFAOYSA-N 0 0 163.242 0.321 10 0 ACAERN O=c1cnc(=O)c2ccccc2[nH]1 2244241 571797175 /nfs/dbraw/zinc/79/71/75/571797175.db2.gz IAIGWBZFHIEWJI-UHFFFAOYSA-N 0 0 174.159 0.283 10 0 ACAERN CC[C@@H](O)CN1CCC(=O)CC1 37688889 571797200 /nfs/dbraw/zinc/79/72/00/571797200.db2.gz ZMWPZWRKNPUMAN-MRVPVSSYSA-N 0 0 171.240 0.422 10 0 ACAERN N#CNc1cncnc1 140296816 571797238 /nfs/dbraw/zinc/79/72/38/571797238.db2.gz GDUYOHBNYZMZIT-UHFFFAOYSA-N 0 0 120.115 0.370 10 0 ACAERN NC(=O)C[C@@H](O)C1CCCCC1 116880481 571797303 /nfs/dbraw/zinc/79/73/03/571797303.db2.gz JHGCMKFWMLLWQL-MRVPVSSYSA-N 0 0 171.240 0.803 10 0 ACAERN C[C@@H](O)n1ccccc1=O 116938761 571797316 /nfs/dbraw/zinc/79/73/16/571797316.db2.gz PJRLEMXBQBKRPG-ZCFIWIBFSA-N 0 0 139.154 0.359 10 0 ACAERN CC[N@H+](C[C@@H](C)O)[C@H](C)CC(=O)[O-] 249944569 571797333 /nfs/dbraw/zinc/79/73/33/571797333.db2.gz ISNBONCQFVKNBK-HTQZYQBOSA-N 0 0 189.255 0.552 10 0 ACAERN CC[NH2+][C@@H](Cn1ccc(C)n1)C(=O)[O-] 70686452 571797469 /nfs/dbraw/zinc/79/74/69/571797469.db2.gz UMAGXYMNJIYTMR-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN C[C@@H](CO)ON=O 116950742 571797473 /nfs/dbraw/zinc/79/74/73/571797473.db2.gz ZXZWGJHOJDQRLA-VKHMYHEASA-N 0 0 105.093 0.065 10 0 ACAERN O=C([O-])[C@H]1Cc2c(O)cccc2C[NH2+]1 116940492 571797491 /nfs/dbraw/zinc/79/74/91/571797491.db2.gz PRUJLBYJACNWFF-MRVPVSSYSA-N 0 0 193.202 0.491 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]2CC[C@@H]1[NH2+]2 116869882 571797503 /nfs/dbraw/zinc/79/75/03/571797503.db2.gz NOTFORJMJSKOFQ-ACZMJKKPSA-N 0 0 155.197 0.602 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C[C@H]1CCOC1 235725963 571797532 /nfs/dbraw/zinc/79/75/32/571797532.db2.gz SAQFASYRMFIDRS-VGANXODHSA-N 0 0 199.250 0.643 10 0 ACAERN CC1(C)CC(=O)[C@@H]2O[C@]2(C)C1=O 95618206 571797537 /nfs/dbraw/zinc/79/75/37/571797537.db2.gz VOFRQXZPJRQJIW-RCOVLWMOSA-N 0 0 168.192 0.712 10 0 endogenous,in-man ACAERN CCn1cnnc1-c1cccc(=O)[nH]1 234196855 571797579 /nfs/dbraw/zinc/79/75/79/571797579.db2.gz MYNLQMOYRIEXFW-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN O=C1Cn2c(nc3ccccc32)N1 116881626 571797606 /nfs/dbraw/zinc/79/76/06/571797606.db2.gz NYCFYPRPRMPFBO-UHFFFAOYSA-N 0 0 173.175 0.988 10 0 ACAERN OCCCNCC(F)F 37755890 571797641 /nfs/dbraw/zinc/79/76/41/571797641.db2.gz HUMOPTSGUIUNKM-UHFFFAOYSA-N 0 0 139.145 0.224 10 0 ACAERN CCn1cnnc1-c1ccc(=O)[nH]c1 234196174 571797665 /nfs/dbraw/zinc/79/76/65/571797665.db2.gz ZDZCRXFYXPNGII-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN CCCn1nncc1N(C)[C@H](C)CO 301020258 571797746 /nfs/dbraw/zinc/79/77/46/571797746.db2.gz ZQHRWFZMTIRMOM-MRVPVSSYSA-N 0 0 198.270 0.505 10 0 ACAERN CCCn1nncc1NCCCCO 301018767 571797676 /nfs/dbraw/zinc/79/76/76/571797676.db2.gz ZISDGBZFGODEIM-UHFFFAOYSA-N 0 0 198.270 0.873 10 0 ACAERN CCn1cnnc1-c1ccc(=O)[nH]n1 234196219 571797709 /nfs/dbraw/zinc/79/77/09/571797709.db2.gz POUXCKVUJNPQNJ-UHFFFAOYSA-N 0 0 191.194 0.048 10 0 ACAERN C[NH2+][C@](C)(Cn1ccc(C)n1)C(=O)[O-] 70686500 571797711 /nfs/dbraw/zinc/79/77/11/571797711.db2.gz OSVILWCSLZJRRE-SECBINFHSA-N 0 0 197.238 0.254 10 0 ACAERN CC1=CC(C)(C)[NH+]=C([O-])N1 2167980 571797788 /nfs/dbraw/zinc/79/77/88/571797788.db2.gz XDSIEWLESJGJAI-UHFFFAOYSA-N 0 0 140.186 0.982 10 0 ACAERN C[C@H](CO)ON=O 116950744 571797854 /nfs/dbraw/zinc/79/78/54/571797854.db2.gz ZXZWGJHOJDQRLA-GSVOUGTGSA-N 0 0 105.093 0.065 10 0 ACAERN O=C([O-])[C@@H]1Cc2c(O)cccc2C[NH2+]1 116940490 571797881 /nfs/dbraw/zinc/79/78/81/571797881.db2.gz PRUJLBYJACNWFF-QMMMGPOBSA-N 0 0 193.202 0.491 10 0 ACAERN CC(=O)Nc1cc(N)ccc1N 116900994 571797894 /nfs/dbraw/zinc/79/78/94/571797894.db2.gz LNIPXLRKHBXLPI-UHFFFAOYSA-N 0 0 165.196 0.809 10 0 ACAERN C[C@H](O)n1ccccc1=O 116938764 571797950 /nfs/dbraw/zinc/79/79/50/571797950.db2.gz PJRLEMXBQBKRPG-LURJTMIESA-N 0 0 139.154 0.359 10 0 ACAERN O[C@H](c1cccnc1)c1cnccn1 37761709 571798018 /nfs/dbraw/zinc/79/80/18/571798018.db2.gz BYZAMFDXCWLZRD-SNVBAGLBSA-N 0 0 187.202 0.953 10 0 ACAERN CCn1cnnc1-c1cc[nH]c(=O)c1 234196139 571798094 /nfs/dbraw/zinc/79/80/94/571798094.db2.gz BGECGDBOUNTOON-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C1(CO)CCC1 235721657 571798115 /nfs/dbraw/zinc/79/81/15/571798115.db2.gz XJOKOHPKUIYYBW-VMPITWQZSA-N 0 0 199.250 0.522 10 0 ACAERN CC(C)[C@@H](C(=O)[O-])[N@H+](C)C[C@H](C)O 250691699 571798148 /nfs/dbraw/zinc/79/81/48/571798148.db2.gz LPDNWGPGTUPSBU-YUMQZZPRSA-N 0 0 189.255 0.408 10 0 ACAERN C[C@H]1C[C@@H](C)[C@](O)(CO)O[C@@H]1C 27706410 571798173 /nfs/dbraw/zinc/79/81/73/571798173.db2.gz DRTFEXPENUDDLJ-KDXUFGMBSA-N 0 0 174.240 0.748 10 0 ACAERN CC[C@@H](CO)NCC(F)F 37755881 571798206 /nfs/dbraw/zinc/79/82/06/571798206.db2.gz AQMOSUMJYZLGJU-YFKPBYRVSA-N 0 0 153.172 0.612 10 0 ACAERN NC(=O)C[C@H](O)C1CCCCC1 116880484 571798383 /nfs/dbraw/zinc/79/83/83/571798383.db2.gz JHGCMKFWMLLWQL-QMMMGPOBSA-N 0 0 171.240 0.803 10 0 ACAERN COC(C)(C)[C@@H](C)[NH2+][C@H](C)C(N)=O 301019376 571798484 /nfs/dbraw/zinc/79/84/84/571798484.db2.gz PPUVVLCLTHASTJ-RNFRBKRXSA-N 0 0 188.271 0.263 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CCCCO 235724210 571798533 /nfs/dbraw/zinc/79/85/33/571798533.db2.gz TXEZITQRCXJHII-SOFGYWHQSA-N 0 0 187.239 0.379 10 0 ACAERN CC[C@H](CO)NCC(F)F 37755882 571798573 /nfs/dbraw/zinc/79/85/73/571798573.db2.gz AQMOSUMJYZLGJU-RXMQYKEDSA-N 0 0 153.172 0.612 10 0 ACAERN CC[NH2+][C@H](Cn1ccc(C)n1)C(=O)[O-] 70686456 571798612 /nfs/dbraw/zinc/79/86/12/571798612.db2.gz UMAGXYMNJIYTMR-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN CC(=O)[C@H](O)[C@@H](O)Cc1ccccc1 143338197 571798635 /nfs/dbraw/zinc/79/86/35/571798635.db2.gz UCAHLCOPKZNPNQ-QWRGUYRKSA-N 0 0 194.230 0.540 10 0 ACAERN CC[C@H]1OCC[C@H]1CNC(=O)NC 234192221 571798681 /nfs/dbraw/zinc/79/86/81/571798681.db2.gz AEFVLZWAPVDJNH-JGVFFNPUSA-N 0 0 186.255 0.731 10 0 ACAERN C[C@H]1[C@@H](O)CC[C@@H]1S(C)(=O)=O 84870022 571798826 /nfs/dbraw/zinc/79/88/26/571798826.db2.gz AHKRDRKUMHCMQM-ACZMJKKPSA-N 0 0 178.253 0.190 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C[C@@H](O)C1CC1 235725040 571798852 /nfs/dbraw/zinc/79/88/52/571798852.db2.gz PKCNIJVCADKWAW-ILFKPUCNSA-N 0 0 199.250 0.378 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])CC(C)(C)OC 234450638 571798895 /nfs/dbraw/zinc/79/88/95/571798895.db2.gz FJBZBYGZCKHAFG-SSDOTTSWSA-N 0 0 189.255 0.864 10 0 ACAERN COC(C)(C)[C@@H](C)[NH2+][C@@H](C)C(N)=O 301019375 571799022 /nfs/dbraw/zinc/79/90/22/571799022.db2.gz PPUVVLCLTHASTJ-NKWVEPMBSA-N 0 0 188.271 0.263 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C[C@H](O)C1CC1 235725677 571799063 /nfs/dbraw/zinc/79/90/63/571799063.db2.gz PKCNIJVCADKWAW-IYNCYZAOSA-N 0 0 199.250 0.378 10 0 ACAERN C[C@@H]1[C@@H](S(C)(=O)=O)CC[C@H]1O 84870020 571799121 /nfs/dbraw/zinc/79/91/21/571799121.db2.gz AHKRDRKUMHCMQM-XVMARJQXSA-N 0 0 178.253 0.190 10 0 ACAERN C[NH2+][C@@](C)(Cn1ccc(C)n1)C(=O)[O-] 70686496 571799147 /nfs/dbraw/zinc/79/91/47/571799147.db2.gz OSVILWCSLZJRRE-VIFPVBQESA-N 0 0 197.238 0.254 10 0 ACAERN CO[C@@H]1O[C@@H](CO)C[C@@H]1F 2391414 571799192 /nfs/dbraw/zinc/79/91/92/571799192.db2.gz VWUXYUUGDWEFNO-NGJCXOISSA-N 0 0 150.149 0.078 10 0 ACAERN CCCn1nncc1N(C)[C@@H](C)CO 301020259 571799222 /nfs/dbraw/zinc/79/92/22/571799222.db2.gz ZQHRWFZMTIRMOM-QMMMGPOBSA-N 0 0 198.270 0.505 10 0 ACAERN CCOC(=O)[C@@H](N)Cn1ccc(C)n1 70686512 571799226 /nfs/dbraw/zinc/79/92/26/571799226.db2.gz UOMGOCFPZZQKKB-QMMMGPOBSA-N 0 0 197.238 0.082 10 0 ACAERN COC(C)(C)[C@H](C)[NH2+][C@@H](C)C(N)=O 301019374 571799465 /nfs/dbraw/zinc/79/94/65/571799465.db2.gz PPUVVLCLTHASTJ-BQBZGAKWSA-N 0 0 188.271 0.263 10 0 ACAERN CCN(C[C@H](C)C(=O)OC)C(C)=O 71602333 571799522 /nfs/dbraw/zinc/79/95/22/571799522.db2.gz HRZFVPGVXBEDPU-ZETCQYMHSA-N 0 0 187.239 0.664 10 0 ACAERN Cn1cc(-c2cc(N)ccn2)nn1 92108606 571799550 /nfs/dbraw/zinc/79/95/50/571799550.db2.gz FTTPZDPQSVVPPP-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCN(C[C@@H](C)C(=O)OC)C(C)=O 71602332 571799567 /nfs/dbraw/zinc/79/95/67/571799567.db2.gz HRZFVPGVXBEDPU-SSDOTTSWSA-N 0 0 187.239 0.664 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C1CC(O)C1 235721818 571799580 /nfs/dbraw/zinc/79/95/80/571799580.db2.gz CIODOJHRLDIDQH-QHHAFSJGSA-N 0 0 185.223 0.130 10 0 ACAERN CC(C)[C@H](C(=O)[O-])[N@H+](C)C[C@H](C)O 250691694 571799798 /nfs/dbraw/zinc/79/97/98/571799798.db2.gz LPDNWGPGTUPSBU-JGVFFNPUSA-N 0 0 189.255 0.408 10 0 ACAERN O[C@@H](c1cccnc1)c1cnccn1 37761708 571799828 /nfs/dbraw/zinc/79/98/28/571799828.db2.gz BYZAMFDXCWLZRD-JTQLQIEISA-N 0 0 187.202 0.953 10 0 ACAERN CCOC(=O)[C@H](N)Cn1ccc(C)n1 70686510 571799848 /nfs/dbraw/zinc/79/98/48/571799848.db2.gz UOMGOCFPZZQKKB-MRVPVSSYSA-N 0 0 197.238 0.082 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C[C@@H]1CCOC1 235725364 571799888 /nfs/dbraw/zinc/79/98/88/571799888.db2.gz SAQFASYRMFIDRS-SGDMMICCSA-N 0 0 199.250 0.643 10 0 ACAERN C[C@H](CO)NCC(F)F 37755889 571800059 /nfs/dbraw/zinc/80/00/59/571800059.db2.gz BWTKPEDRMFCXGM-SCSAIBSYSA-N 0 0 139.145 0.222 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C(C)(C)CO 235721402 571800086 /nfs/dbraw/zinc/80/00/86/571800086.db2.gz GRFVMCHYKNSRNQ-QPJJXVBHSA-N 0 0 187.239 0.378 10 0 ACAERN COc1cnn(CC(C)(C)CO)c1 687801655 571800231 /nfs/dbraw/zinc/80/02/31/571800231.db2.gz FVOUWLHIUDAOKX-UHFFFAOYSA-N 0 0 184.239 0.910 10 0 ACAERN Cn1cccc1C[C@@H](C[NH3+])C(=O)[O-] 20579731 571800375 /nfs/dbraw/zinc/80/03/75/571800375.db2.gz BODAXUIKCXILAS-ZETCQYMHSA-N 0 0 182.223 0.227 10 0 ACAERN O=C1N[C@H]2C[C@@H]1C/C2=C\F 20772646 571800383 /nfs/dbraw/zinc/80/03/83/571800383.db2.gz JKKPGUUMDAUSMB-ZHTATXEXSA-N 0 0 141.145 0.748 10 0 ACAERN CCCCNc1nccc(=O)[nH]1 2606561 571800400 /nfs/dbraw/zinc/80/04/00/571800400.db2.gz IFHCHOPAMQIIIA-UHFFFAOYSA-N 0 0 167.212 0.982 10 0 ACAERN CC(=O)OCCC1OCCCO1 39268887 571800464 /nfs/dbraw/zinc/80/04/64/571800464.db2.gz HPTZWLPRCADANO-UHFFFAOYSA-N 0 0 174.196 0.703 10 0 ACAERN CCn1cnnc1-c1c[nH]ccc1=O 234195736 571800530 /nfs/dbraw/zinc/80/05/30/571800530.db2.gz CWZXMGPVIOEMPB-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN CO[C@@H]1CC(=O)N2CCC[C@@H]12 38292512 571809084 /nfs/dbraw/zinc/80/90/84/571809084.db2.gz RKVWCHREQIFPNG-NKWVEPMBSA-N 0 0 155.197 0.396 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CC1(O)CCC1 235723434 571800587 /nfs/dbraw/zinc/80/05/87/571800587.db2.gz XYFJPUIEUODQDP-VMPITWQZSA-N 0 0 199.250 0.522 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@H]1CCOC1 235728072 571800712 /nfs/dbraw/zinc/80/07/12/571800712.db2.gz HTFYDPAQTLQADX-IPWDFOCMSA-N 0 0 185.223 0.396 10 0 ACAERN CN1C(=O)N[C@H](c2ccccc2)[C@H]1O 27703941 571800765 /nfs/dbraw/zinc/80/07/65/571800765.db2.gz UGMJQJWBWSIQHU-RKDXNWHRSA-N 0 0 192.218 0.701 10 0 ACAERN Cc1nccn1Cn1cc(N)cn1 73739812 571800915 /nfs/dbraw/zinc/80/09/15/571800915.db2.gz ORBPNOAHGTZXTG-UHFFFAOYSA-N 0 0 177.211 0.476 10 0 ACAERN C[C@@H](N[C@@H](C[NH3+])C(=O)[O-])c1ccco1 301022316 571800952 /nfs/dbraw/zinc/80/09/52/571800952.db2.gz NUWHGALMQFTXMF-RQJHMYQMSA-N 0 0 198.222 0.342 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@]1(C)CCOC1 235728299 571800974 /nfs/dbraw/zinc/80/09/74/571800974.db2.gz BMOXDBXPUZIEDO-VHODGJRUSA-N 0 0 199.250 0.786 10 0 ACAERN Cn1cccc1C[C@H](C[NH3+])C(=O)[O-] 20579733 571801077 /nfs/dbraw/zinc/80/10/77/571801077.db2.gz BODAXUIKCXILAS-SSDOTTSWSA-N 0 0 182.223 0.227 10 0 ACAERN Cc1cc(C(=O)n2ccnc2)n(C)n1 73711287 571801098 /nfs/dbraw/zinc/80/10/98/571801098.db2.gz VIVDMRKRDXTTQU-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN O=COCCC1CC1 21983300 571801100 /nfs/dbraw/zinc/80/11/00/571801100.db2.gz JBMUSFAXHJYJNE-UHFFFAOYSA-N 0 0 114.144 0.960 10 0 ACAERN CC[C@@H]1C[C@@H]2C[C@@H]2C(=O)N1 20944859 571801331 /nfs/dbraw/zinc/80/13/31/571801331.db2.gz MQNPEXJALIBVHW-QYNIQEEDSA-N 0 0 139.198 0.921 10 0 ACAERN CC(C)C[C@@H](CO)Nc1cnnn1C 301021566 571801469 /nfs/dbraw/zinc/80/14/69/571801469.db2.gz ZYONFHILFSUACV-QMMMGPOBSA-N 0 0 198.270 0.634 10 0 ACAERN CCc1nc([C@H](C)n2cncn2)n[nH]1 234200559 571801427 /nfs/dbraw/zinc/80/14/27/571801427.db2.gz VPYQCMGSLOWXOU-LURJTMIESA-N 0 0 192.226 0.568 10 0 ACAERN Cn1[n-]c([C@H]2CCC[NH2+]C2)cc1=O 72187751 571801439 /nfs/dbraw/zinc/80/14/39/571801439.db2.gz GTUQHHKWCULNAD-ZETCQYMHSA-N 0 0 181.239 0.180 10 0 ACAERN CN1C(=O)N[C@H](c2ccccc2)[C@@H]1O 27703937 571801474 /nfs/dbraw/zinc/80/14/74/571801474.db2.gz UGMJQJWBWSIQHU-BDAKNGLRSA-N 0 0 192.218 0.701 10 0 ACAERN CN1CCNc2ccnnc21 20975077 571801523 /nfs/dbraw/zinc/80/15/23/571801523.db2.gz QFPAQASTBFOZMP-UHFFFAOYSA-N 0 0 150.185 0.338 10 0 ACAERN C[C@](NC1CC1)(C(N)=O)C(F)(F)F 235733333 571801526 /nfs/dbraw/zinc/80/15/26/571801526.db2.gz FYQSRGDTFIOQJF-LURJTMIESA-N 0 0 196.172 0.545 10 0 ACAERN CN1C(=O)N[C@@H](c2ccccc2)[C@@H]1O 27703945 571801550 /nfs/dbraw/zinc/80/15/50/571801550.db2.gz UGMJQJWBWSIQHU-IUCAKERBSA-N 0 0 192.218 0.701 10 0 ACAERN c1nc2ccc3[nH][nH]nc3c2n1 73639838 571801624 /nfs/dbraw/zinc/80/16/24/571801624.db2.gz YLSNUMSKDAJJKQ-UHFFFAOYSA-N 0 0 159.152 0.834 10 0 ACAERN Cc1cnc(Cn2cc(N)cn2)o1 72207426 571801652 /nfs/dbraw/zinc/80/16/52/571801652.db2.gz IPOJTXYCZHGASR-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CC1CC(O)C1 235723591 571801673 /nfs/dbraw/zinc/80/16/73/571801673.db2.gz MJWXMVTZVALVKP-FARCUNLSSA-N 0 0 199.250 0.378 10 0 ACAERN CC(C)N1C[C@H]2C[C@H]2C1=O 21105161 571801710 /nfs/dbraw/zinc/80/17/10/571801710.db2.gz CKDUXTKCZWSOJR-RNFRBKRXSA-N 0 0 139.198 0.873 10 0 ACAERN CCC(CC)(CO)CNC#N 230256122 571801724 /nfs/dbraw/zinc/80/17/24/571801724.db2.gz JRHXLCOAPZKQNZ-UHFFFAOYSA-N 0 0 156.229 0.856 10 0 ACAERN c1nnnn1C1CC1 73733814 571801759 /nfs/dbraw/zinc/80/17/59/571801759.db2.gz NODJCFKVYMRPKX-UHFFFAOYSA-N 0 0 110.120 0.008 10 0 ACAERN CCn1ccnc1C(=O)C(C)(C)O 234200180 571801816 /nfs/dbraw/zinc/80/18/16/571801816.db2.gz ZYVXSECKRCDTDT-UHFFFAOYSA-N 0 0 182.223 0.857 10 0 ACAERN CC(=O)OCCCC[C@@H]([NH3+])C(=O)[O-] 21982720 571801839 /nfs/dbraw/zinc/80/18/39/571801839.db2.gz NRLABQZXLRARQC-SSDOTTSWSA-N 0 0 189.211 0.132 10 0 ACAERN Cc1ccnn1[C@H](C)CO 72207419 571801842 /nfs/dbraw/zinc/80/18/42/571801842.db2.gz GZGRDMJSJGQUTQ-SSDOTTSWSA-N 0 0 140.186 0.745 10 0 ACAERN C[C@@H](N[C@H](C[NH3+])C(=O)[O-])c1ccco1 301022315 571801865 /nfs/dbraw/zinc/80/18/65/571801865.db2.gz NUWHGALMQFTXMF-RNFRBKRXSA-N 0 0 198.222 0.342 10 0 ACAERN CNc1ccc(-c2ncnn2C)nn1 687801815 571801882 /nfs/dbraw/zinc/80/18/82/571801882.db2.gz VCWAZHVEDFQONR-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN O=C(OC1CC1)[C@@H]1CCN1 21062805 571801927 /nfs/dbraw/zinc/80/19/27/571801927.db2.gz FBJIXODDTNKKBR-LURJTMIESA-N 0 0 141.170 0.054 10 0 ACAERN Cn1[n-]c([C@@H]2CCC[NH2+]C2)cc1=O 72187750 571801934 /nfs/dbraw/zinc/80/19/34/571801934.db2.gz GTUQHHKWCULNAD-SSDOTTSWSA-N 0 0 181.239 0.180 10 0 ACAERN O=Cc1nccc2n[nH]nc12 21020409 571801949 /nfs/dbraw/zinc/80/19/49/571801949.db2.gz MDRHNUFBAVXYSI-UHFFFAOYSA-N 0 0 148.125 0.165 10 0 ACAERN O=C1CCN=C2CCCCN12 20920469 571801973 /nfs/dbraw/zinc/80/19/73/571801973.db2.gz CWLIQOISLKHZJI-UHFFFAOYSA-N 0 0 152.197 0.801 10 0 ACAERN Cc1nn(C)cc1C(=O)n1ccnc1 73711275 571801977 /nfs/dbraw/zinc/80/19/77/571801977.db2.gz FHQVMQZHJJBLHP-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN Cc1ccnn1[C@@H](C)CO 72207418 571802016 /nfs/dbraw/zinc/80/20/16/571802016.db2.gz GZGRDMJSJGQUTQ-ZETCQYMHSA-N 0 0 140.186 0.745 10 0 ACAERN CCc1nc([C@@H](C)n2cncn2)n[nH]1 234200358 571802059 /nfs/dbraw/zinc/80/20/59/571802059.db2.gz VPYQCMGSLOWXOU-ZCFIWIBFSA-N 0 0 192.226 0.568 10 0 ACAERN O[C@@H]1CN=C2C=CC(Cl)=CN2C1 73733802 571802117 /nfs/dbraw/zinc/80/21/17/571802117.db2.gz AFNAIPLYHPGUGN-SSDOTTSWSA-N 0 0 184.626 0.711 10 0 ACAERN C[C@H](N[C@@H](C[NH3+])C(=O)[O-])c1ccco1 301022313 571802174 /nfs/dbraw/zinc/80/21/74/571802174.db2.gz NUWHGALMQFTXMF-BQBZGAKWSA-N 0 0 198.222 0.342 10 0 ACAERN O=C1OCC[C@@H]1Nc1ccncc1 21519315 571802187 /nfs/dbraw/zinc/80/21/87/571802187.db2.gz KLGJSYNVYULPIB-QMMMGPOBSA-N 0 0 178.191 0.809 10 0 ACAERN COC(=O)[C@](C)(N)Cn1ccc(C)n1 70686395 571802265 /nfs/dbraw/zinc/80/22/65/571802265.db2.gz XAMZMTKNEDHEDS-SECBINFHSA-N 0 0 197.238 0.082 10 0 ACAERN Cc1nccn1Cn1cc(C=O)cn1 73739774 571802277 /nfs/dbraw/zinc/80/22/77/571802277.db2.gz UWRODWKCQIJFLW-UHFFFAOYSA-N 0 0 190.206 0.706 10 0 ACAERN COC[C@H](C)N(C)[C@H](C)C(=O)OC 250975690 571802288 /nfs/dbraw/zinc/80/22/88/571802288.db2.gz GXZFGLJIIFCZKM-JGVFFNPUSA-N 0 0 189.255 0.515 10 0 ACAERN OC1([C@]23COC[C@H]2C3)CC1 20662547 571802303 /nfs/dbraw/zinc/80/23/03/571802303.db2.gz KQFQHRYMDDIPHT-RNFRBKRXSA-N 0 0 140.182 0.548 10 0 ACAERN Cc1cc(C(=O)n2ccnc2)nn1C 73711319 571802329 /nfs/dbraw/zinc/80/23/29/571802329.db2.gz DFPJQELHXNUAHE-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](C2CC2)[NH2+]1 21230351 571802336 /nfs/dbraw/zinc/80/23/36/571802336.db2.gz AHKUWYLBRDUXBP-WDSKDSINSA-N 0 0 141.170 0.212 10 0 ACAERN CCc1cc(NN)nc(Cl)n1 73737748 571802375 /nfs/dbraw/zinc/80/23/75/571802375.db2.gz KRTCZVBIYYTQTQ-UHFFFAOYSA-N 0 0 172.619 0.978 10 0 ACAERN CSC[C@@H](C)C(=O)c1cnnn1C 301020750 571803685 /nfs/dbraw/zinc/80/36/85/571803685.db2.gz ZTNHJCLPHPTBMF-ZCFIWIBFSA-N 0 0 199.279 0.997 10 0 ACAERN Cc1ccn(CC[C@@](C)([NH3+])C(=O)[O-])n1 70686289 571802430 /nfs/dbraw/zinc/80/24/30/571802430.db2.gz ZITXJJNQMXESDS-SECBINFHSA-N 0 0 197.238 0.384 10 0 ACAERN C[C@H](N[C@H](C[NH3+])C(=O)[O-])c1ccco1 301022314 571802436 /nfs/dbraw/zinc/80/24/36/571802436.db2.gz NUWHGALMQFTXMF-NKWVEPMBSA-N 0 0 198.222 0.342 10 0 ACAERN O[C@H]1CN=C2C=CC(Cl)=CN2C1 73733798 571802454 /nfs/dbraw/zinc/80/24/54/571802454.db2.gz AFNAIPLYHPGUGN-ZETCQYMHSA-N 0 0 184.626 0.711 10 0 ACAERN CC[C@H](O)C[N@H+](C)[C@H](CC)C(=O)[O-] 251036582 571802519 /nfs/dbraw/zinc/80/25/19/571802519.db2.gz BLSLLNCZNLHCFQ-JGVFFNPUSA-N 0 0 189.255 0.552 10 0 ACAERN CCOCc1noc(CN)n1 73640753 571802560 /nfs/dbraw/zinc/80/25/60/571802560.db2.gz ZLTXDPRLRXLKGR-UHFFFAOYSA-N 0 0 157.173 0.065 10 0 ACAERN O=C(OC1CC1)[C@H]1CCN1 21062809 571802548 /nfs/dbraw/zinc/80/25/48/571802548.db2.gz FBJIXODDTNKKBR-ZCFIWIBFSA-N 0 0 141.170 0.054 10 0 ACAERN CC(C)N1C[C@@H]2C[C@@H]2C1=O 21105157 571803698 /nfs/dbraw/zinc/80/36/98/571803698.db2.gz CKDUXTKCZWSOJR-BQBZGAKWSA-N 0 0 139.198 0.873 10 0 ACAERN CCc1cc2c(=O)[nH]ncn2n1 72226115 571802618 /nfs/dbraw/zinc/80/26/18/571802618.db2.gz NELUPVUVNBSKHU-UHFFFAOYSA-N 0 0 164.168 0.392 10 0 ACAERN CCn1nccc1-c1noc(CN)n1 73641108 571802705 /nfs/dbraw/zinc/80/27/05/571802705.db2.gz FPGHUUXNZNPIAG-UHFFFAOYSA-N 0 0 193.210 0.412 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@@]1(C)CCOC1 235727681 571802720 /nfs/dbraw/zinc/80/27/20/571802720.db2.gz BMOXDBXPUZIEDO-YVFTVSHDSA-N 0 0 199.250 0.786 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@H]1CCCOC1 235727958 571802807 /nfs/dbraw/zinc/80/28/07/571802807.db2.gz NBDIRPUQPXDKOI-QRJSTWQJSA-N 0 0 199.250 0.786 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CC1(CO)CC1 235723329 571802880 /nfs/dbraw/zinc/80/28/80/571802880.db2.gz XLGYGICTRQGYJX-XBXARRHUSA-N 0 0 199.250 0.379 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C1COC1 235722633 571802898 /nfs/dbraw/zinc/80/28/98/571802898.db2.gz KXQSAVQQONIBKO-QHHAFSJGSA-N 0 0 171.196 0.006 10 0 ACAERN CCn1ccc(-c2noc(CN)n2)n1 73641109 571802976 /nfs/dbraw/zinc/80/29/76/571802976.db2.gz USUYCXNEGAGLQS-UHFFFAOYSA-N 0 0 193.210 0.412 10 0 ACAERN Cc1ccn(CC[C@](C)([NH3+])C(=O)[O-])n1 70686286 571802995 /nfs/dbraw/zinc/80/29/95/571802995.db2.gz ZITXJJNQMXESDS-VIFPVBQESA-N 0 0 197.238 0.384 10 0 ACAERN CCCCNC(=O)N(C)CCCO 301021830 571803060 /nfs/dbraw/zinc/80/30/60/571803060.db2.gz QDZIZSRFNFHTTP-UHFFFAOYSA-N 0 0 188.271 0.810 10 0 ACAERN OC1([C@@]23COC[C@@H]2C3)CC1 20662545 571803111 /nfs/dbraw/zinc/80/31/11/571803111.db2.gz KQFQHRYMDDIPHT-BQBZGAKWSA-N 0 0 140.182 0.548 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CC1(C)COC1 235723277 571803112 /nfs/dbraw/zinc/80/31/12/571803112.db2.gz VIQXBXJVYVEOTA-FPYGCLRLSA-N 0 0 199.250 0.643 10 0 ACAERN COC[C@@H](C)N(C)[C@H](C)C(=O)OC 250975687 571803149 /nfs/dbraw/zinc/80/31/49/571803149.db2.gz GXZFGLJIIFCZKM-HTQZYQBOSA-N 0 0 189.255 0.515 10 0 ACAERN COC(=O)[C@@](C)(N)Cn1ccc(C)n1 70686392 571803155 /nfs/dbraw/zinc/80/31/55/571803155.db2.gz XAMZMTKNEDHEDS-VIFPVBQESA-N 0 0 197.238 0.082 10 0 ACAERN O=C([O-])[C@H]1C[C@H](C2CC2)[NH2+]1 21230366 571803726 /nfs/dbraw/zinc/80/37/26/571803726.db2.gz AHKUWYLBRDUXBP-PHDIDXHHSA-N 0 0 141.170 0.212 10 0 ACAERN CO[C@H]1CC[C@]1(O)C1CC1 21429923 571803307 /nfs/dbraw/zinc/80/33/07/571803307.db2.gz ACGWSXBCGKLZKT-YUMQZZPRSA-N 0 0 142.198 0.936 10 0 ACAERN CC(C)c1cc2c(=O)[nH]ncn2n1 72226116 571803232 /nfs/dbraw/zinc/80/32/32/571803232.db2.gz ZXRSHZCPUHJQGB-UHFFFAOYSA-N 0 0 178.195 0.953 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@@H]1CCOC1 235727348 571803321 /nfs/dbraw/zinc/80/33/21/571803321.db2.gz HTFYDPAQTLQADX-RXLGXGPVSA-N 0 0 185.223 0.396 10 0 ACAERN CCN(CC)c1ncncc1CO 20384646 571803343 /nfs/dbraw/zinc/80/33/43/571803343.db2.gz BEKPZECGSTUFCP-UHFFFAOYSA-N 0 0 181.239 0.815 10 0 ACAERN Cc1c(C(=O)n2ccnc2)cnn1C 73711279 571803738 /nfs/dbraw/zinc/80/37/38/571803738.db2.gz YHWXKTBLHWFUIQ-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN O=C1OCC[C@H]1Nc1ccncc1 21519316 571803596 /nfs/dbraw/zinc/80/35/96/571803596.db2.gz KLGJSYNVYULPIB-MRVPVSSYSA-N 0 0 178.191 0.809 10 0 ACAERN Nc1nnc(C23CCC(CC2)C3)n1N 710886106 571803613 /nfs/dbraw/zinc/80/36/13/571803613.db2.gz KWHSPKKIYCVAQS-UHFFFAOYSA-N 0 0 193.254 0.406 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CC(C)(C)O 235722988 571803656 /nfs/dbraw/zinc/80/36/56/571803656.db2.gz BBGDKLHZEFTWAH-QPJJXVBHSA-N 0 0 187.239 0.378 10 0 ACAERN COC(CO)(OC)c1ccccn1 39320116 571803826 /nfs/dbraw/zinc/80/38/26/571803826.db2.gz YKGRDGOWKSPAHE-UHFFFAOYSA-N 0 0 183.207 0.520 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@@H]1CCCOC1 235727193 571803857 /nfs/dbraw/zinc/80/38/57/571803857.db2.gz NBDIRPUQPXDKOI-WHXYTISESA-N 0 0 199.250 0.786 10 0 ACAERN O=c1ccnc(CCn2cccn2)[nH]1 72221191 571803991 /nfs/dbraw/zinc/80/39/91/571803991.db2.gz WPKYCLQAVBUNAT-UHFFFAOYSA-N 0 0 190.206 0.209 10 0 ACAERN CNC(=[NH2+])SCCC(=O)[O-] 2578613 571804065 /nfs/dbraw/zinc/80/40/65/571804065.db2.gz QETAIGUMYQMEEU-UHFFFAOYSA-N 0 0 162.214 0.348 10 0 ACAERN [NH3+][C@@]12C[C@H]3C[C@@H](C1)[C@H](O)[C@H](C3)C2=O 2583721 571804101 /nfs/dbraw/zinc/80/41/01/571804101.db2.gz ARXRJMCMEUSWOZ-RPLNLOMXSA-N 0 0 181.235 0.064 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](C2CC2)[NH2+]1 21230356 571804205 /nfs/dbraw/zinc/80/42/05/571804205.db2.gz AHKUWYLBRDUXBP-NTSWFWBYSA-N 0 0 141.170 0.212 10 0 ACAERN CC[N@@H+]1CCc2ncnc(C[NH3+])c2C1 20383854 571804406 /nfs/dbraw/zinc/80/44/06/571804406.db2.gz OOLKOECPZNHQIB-UHFFFAOYSA-N 0 0 192.266 0.313 10 0 ACAERN CC(C)C[C@@H]([NH3+])C(=O)c1cnn(C)c1 74244099 571804415 /nfs/dbraw/zinc/80/44/15/571804415.db2.gz UOZNLUYDBCGBHO-SECBINFHSA-N 0 0 195.266 0.976 10 0 ACAERN CN1CCNc2nnccc21 20974983 571804436 /nfs/dbraw/zinc/80/44/36/571804436.db2.gz HZQIZSFHITZDIN-UHFFFAOYSA-N 0 0 150.185 0.338 10 0 ACAERN CC1=C(C)C(=O)N(CCCCO)C1=O 235743598 571804481 /nfs/dbraw/zinc/80/44/81/571804481.db2.gz IDOIYRJFHCUTAZ-UHFFFAOYSA-N 0 0 197.234 0.464 10 0 ACAERN COC[C@@H](C)[N@H+](C)[C@H](C)C(=O)[O-] 250966599 571804606 /nfs/dbraw/zinc/80/46/06/571804606.db2.gz CGGBVKPDPZAPOF-RNFRBKRXSA-N 0 0 175.228 0.426 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]2C[C@@H]2C[NH2+]1 21116867 571804647 /nfs/dbraw/zinc/80/46/47/571804647.db2.gz WAGJIBZVKIAVFL-JKUQZMGJSA-N 0 0 141.170 0.069 10 0 ACAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H](C)C(N)=S 251025630 571804847 /nfs/dbraw/zinc/80/48/47/571804847.db2.gz FQUIQFULVSJHEL-RFZPGFLSSA-N 0 0 190.268 0.066 10 0 ACAERN COc1ccc([C@H](O)[C@H]([NH3+])CO)cc1 74240314 571804864 /nfs/dbraw/zinc/80/48/64/571804864.db2.gz PFBZAUKDPDFYLR-ZJUUUORDSA-N 0 0 197.234 0.048 10 0 ACAERN C/C=C(/C)C[NH+]1CCN(CCO)CC1 22455444 571805090 /nfs/dbraw/zinc/80/50/90/571805090.db2.gz OZQMDNQTKCLWGW-JYOAFUTRSA-N 0 0 198.310 0.563 10 0 ACAERN CC[C@H](C)[C@H]([NH3+])C(=O)c1ccnn1C 74244101 571805138 /nfs/dbraw/zinc/80/51/38/571805138.db2.gz DKDFLWAAQNRAMS-CBAPKCEASA-N 0 0 195.266 0.976 10 0 ACAERN COCC(COC)N1CCCCN1 400316697 571805223 /nfs/dbraw/zinc/80/52/23/571805223.db2.gz QRHQIGGKKNVEFE-UHFFFAOYSA-N 0 0 188.271 0.248 10 0 ACAERN COC(=O)Cc1ccsn1 205303452 571805285 /nfs/dbraw/zinc/80/52/85/571805285.db2.gz KQDWCWXNAQMSFE-UHFFFAOYSA-N 0 0 157.194 0.859 10 0 ACAERN CC[C@@]1(C(=O)OC)COCC[C@@H]1O 214516918 571808863 /nfs/dbraw/zinc/80/88/63/571808863.db2.gz MKRRUGVLBQXILY-IONNQARKSA-N 0 0 188.223 0.337 10 0 ACAERN CC[C@H]([NH2+]C1CC1)C(N)=O 37870531 571805440 /nfs/dbraw/zinc/80/54/40/571805440.db2.gz UDGNTCDUVNHVJB-LURJTMIESA-N 0 0 142.202 0.002 10 0 ACAERN [NH3+]C[C@@H](C[C@@H]1CCSC1)C(=O)[O-] 107134159 571805544 /nfs/dbraw/zinc/80/55/44/571805544.db2.gz XRZWOBAYPLPHCJ-NKWVEPMBSA-N 0 0 189.280 0.789 10 0 ACAERN CCc1ncnc(OC2C[NH2+]C2)c1F 234204717 571809429 /nfs/dbraw/zinc/80/94/29/571809429.db2.gz HQMXHQSZSLDDCZ-UHFFFAOYSA-N 0 0 197.213 0.529 10 0 ACAERN CCCCOC(=O)NCCO 39319656 571805638 /nfs/dbraw/zinc/80/56/38/571805638.db2.gz FUWNUXBTJXNBIK-UHFFFAOYSA-N 0 0 161.201 0.505 10 0 ACAERN [NH3+]C[C@@H](C[C@H]1CCSC1)C(=O)[O-] 107134162 571805666 /nfs/dbraw/zinc/80/56/66/571805666.db2.gz XRZWOBAYPLPHCJ-RNFRBKRXSA-N 0 0 189.280 0.789 10 0 ACAERN C[C@H]1COC[C@@H]1Nc1ncc[nH]c1=O 710906336 571809435 /nfs/dbraw/zinc/80/94/35/571809435.db2.gz XSTGGONXEKVYPG-BQBZGAKWSA-N 0 0 195.222 0.217 10 0 ACAERN CC[C@@H](C)NC(=O)CN1CCCCN1 400318598 571805809 /nfs/dbraw/zinc/80/58/09/571805809.db2.gz JXOTVNIRSLYPES-SECBINFHSA-N 0 0 199.298 0.502 10 0 ACAERN CCn1nccc1C(=O)C(C)(C)O 234201581 571805970 /nfs/dbraw/zinc/80/59/70/571805970.db2.gz RDQXXMOPXAFGEE-UHFFFAOYSA-N 0 0 182.223 0.857 10 0 ACAERN [NH3+]C[C@H](C[C@H]1CCSC1)C(=O)[O-] 107134155 571806031 /nfs/dbraw/zinc/80/60/31/571806031.db2.gz XRZWOBAYPLPHCJ-RQJHMYQMSA-N 0 0 189.280 0.789 10 0 ACAERN CCn1ccnc1C(=O)[C@@H](C)O 234201820 571806038 /nfs/dbraw/zinc/80/60/38/571806038.db2.gz ZTLIEFAJIVEBMV-ZCFIWIBFSA-N 0 0 168.196 0.467 10 0 ACAERN [NH3+]C[C@H](C[C@@H]1CCSC1)C(=O)[O-] 107134151 571806125 /nfs/dbraw/zinc/80/61/25/571806125.db2.gz XRZWOBAYPLPHCJ-BQBZGAKWSA-N 0 0 189.280 0.789 10 0 ACAERN CC[C@@](C)([NH2+]C1CC1)C(N)=O 37870294 571806259 /nfs/dbraw/zinc/80/62/59/571806259.db2.gz KASHZJDMYVLPOL-MRVPVSSYSA-N 0 0 156.229 0.392 10 0 ACAERN CC[C@]1(C(=O)OC)CCOC[C@H]1O 214517485 571809456 /nfs/dbraw/zinc/80/94/56/571809456.db2.gz KSGZDESYBHVTJL-APPZFPTMSA-N 0 0 188.223 0.337 10 0 ACAERN COC(C)(C)C[C@@H]([NH3+])CC(=O)[O-] 234591556 571809458 /nfs/dbraw/zinc/80/94/58/571809458.db2.gz SBTDSKITPPVAGT-LURJTMIESA-N 0 0 175.228 0.604 10 0 ACAERN CCC(=O)[C@@H](OC)c1cnn(C)n1 687722551 571809957 /nfs/dbraw/zinc/80/99/57/571809957.db2.gz ZBBQDGAOCRETED-QMMMGPOBSA-N 0 0 183.211 0.482 10 0 ACAERN COC(C)(C)[C@@H](C)[NH2+][C@H](C)C(=O)[O-] 301024701 571806532 /nfs/dbraw/zinc/80/65/32/571806532.db2.gz RIGAOWSXRIWBBR-RNFRBKRXSA-N 0 0 189.255 0.863 10 0 ACAERN CC[C@H](C)NC(=O)CN1CCCCN1 400318600 571806551 /nfs/dbraw/zinc/80/65/51/571806551.db2.gz JXOTVNIRSLYPES-VIFPVBQESA-N 0 0 199.298 0.502 10 0 ACAERN CC[C@](C)([NH2+]C1CC1)C(N)=O 37870293 571806592 /nfs/dbraw/zinc/80/65/92/571806592.db2.gz KASHZJDMYVLPOL-QMMMGPOBSA-N 0 0 156.229 0.392 10 0 ACAERN CN(CCO)C(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 37860488 571806675 /nfs/dbraw/zinc/80/66/75/571806675.db2.gz GHSVWZZCCFBYKA-IVZWLZJFSA-N 0 0 197.278 0.873 10 0 ACAERN COC(=O)C=CN[C@H](C)C[C@@H](C)O 234590553 571806908 /nfs/dbraw/zinc/80/69/08/571806908.db2.gz IMIYVPPOORRJBX-IVZJMYDKSA-N 0 0 187.239 0.422 10 0 ACAERN COC(=O)C=CN[C@H](C)C[C@H](C)O 234590594 571807096 /nfs/dbraw/zinc/80/70/96/571807096.db2.gz IMIYVPPOORRJBX-VWFQECGMSA-N 0 0 187.239 0.422 10 0 ACAERN COCCNC(=O)c1cnoc1C 74667376 571810044 /nfs/dbraw/zinc/81/00/44/571810044.db2.gz OZSNMIZYYJHKRL-UHFFFAOYSA-N 0 0 184.195 0.359 10 0 ACAERN CC[C@@]1(C(=O)OC)CCOC[C@H]1O 214517536 571810047 /nfs/dbraw/zinc/81/00/47/571810047.db2.gz KSGZDESYBHVTJL-VXNVDRBHSA-N 0 0 188.223 0.337 10 0 ACAERN O=C(CC1CC1)N[C@H]1COCC[C@@H]1O 710908189 571807360 /nfs/dbraw/zinc/80/73/60/571807360.db2.gz CKEHARQZLOWKPX-IUCAKERBSA-N 0 0 199.250 0.053 10 0 ACAERN COC(=O)C=CN[C@H](C)CCO 234590020 571807321 /nfs/dbraw/zinc/80/73/21/571807321.db2.gz MIEFSNCYTFVBBH-OHCKJTPYSA-N 0 0 173.212 0.034 10 0 ACAERN COC(C)(C)[C@@H](C)[NH2+][C@@H](C)C(=O)[O-] 301024700 571807283 /nfs/dbraw/zinc/80/72/83/571807283.db2.gz RIGAOWSXRIWBBR-NKWVEPMBSA-N 0 0 189.255 0.863 10 0 ACAERN C[C@@H]1S[C@H]1C(=O)N(C)C 3164104 571807371 /nfs/dbraw/zinc/80/73/71/571807371.db2.gz HTFCOKZQCFCZGR-CRCLSJGQSA-N 0 0 145.227 0.579 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@H]1CCCO1 234591172 571807390 /nfs/dbraw/zinc/80/73/90/571807390.db2.gz PTYJIYBWPNHMAX-JKKBLNIGSA-N 0 0 199.250 0.830 10 0 ACAERN C[S@@](=O)CCCNc1[nH]cc[nH+]1 235742068 571807398 /nfs/dbraw/zinc/80/73/98/571807398.db2.gz OXORTAJSOGGCSI-GFCCVEGCSA-N 0 0 187.268 0.590 10 0 ACAERN CC[C@@H]([NH2+]C1CC1)C(N)=O 37870532 571807451 /nfs/dbraw/zinc/80/74/51/571807451.db2.gz UDGNTCDUVNHVJB-ZCFIWIBFSA-N 0 0 142.202 0.002 10 0 ACAERN COC(C)(C)CCOC(=O)CON 234585197 571807468 /nfs/dbraw/zinc/80/74/68/571807468.db2.gz DWLXHQJIQUJHPX-UHFFFAOYSA-N 0 0 191.227 0.235 10 0 ACAERN COC(C)(C)C[NH2+]C/C=C/C(=O)[O-] 234591054 571810056 /nfs/dbraw/zinc/81/00/56/571810056.db2.gz OQSKNQFMLFNTFL-SNAWJCMRSA-N 0 0 187.239 0.642 10 0 ACAERN CCCP(=O)(CO)CO 3165257 571807595 /nfs/dbraw/zinc/80/75/95/571807595.db2.gz HTOMYNRIGQJJMQ-UHFFFAOYSA-N 0 0 152.130 0.659 10 0 ACAERN COc1ccc([C@H](O)[C@@H]([NH3+])CO)cc1 74240317 571807707 /nfs/dbraw/zinc/80/77/07/571807707.db2.gz PFBZAUKDPDFYLR-UWVGGRQHSA-N 0 0 197.234 0.048 10 0 ACAERN [NH3+]C[C@@H](OCc1ccco1)C(=O)[O-] 301027417 571807730 /nfs/dbraw/zinc/80/77/30/571807730.db2.gz PXOKZUNBTUNPDB-SSDOTTSWSA-N 0 0 185.179 0.208 10 0 ACAERN CC[C@H]1COC[C@@]1(O)c1cnnn1C 710897448 571807789 /nfs/dbraw/zinc/80/77/89/571807789.db2.gz IEQSQOXVNZNLFK-CBAPKCEASA-N 0 0 197.238 0.059 10 0 ACAERN COC(C)(C)CCOC(=O)[C@@H](C)N 234587808 571810072 /nfs/dbraw/zinc/81/00/72/571810072.db2.gz KWVFEJFBSXXXNM-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@H]1CCOC1 234591213 571807775 /nfs/dbraw/zinc/80/77/75/571807775.db2.gz GQJIAWUMPOUFOC-ZHBVTVBMSA-N 0 0 199.250 0.688 10 0 ACAERN CCP(=O)(CO)CO 3165255 571807782 /nfs/dbraw/zinc/80/77/82/571807782.db2.gz VFCORKHHMLFZIX-UHFFFAOYSA-N 0 0 138.103 0.269 10 0 ACAERN COc1cc(O)c(C=O)c(O)c1 3200775 571807827 /nfs/dbraw/zinc/80/78/27/571807827.db2.gz HWLRTXHDKIOPHF-UHFFFAOYSA-N 0 0 168.148 0.919 10 0 ACAERN C[C@H](C(N)=O)[N@@H+](C)[C@H](C)C1CC1 251476448 571807870 /nfs/dbraw/zinc/80/78/70/571807870.db2.gz FEHBPYUXVDJIFI-RNFRBKRXSA-N 0 0 170.256 0.591 10 0 ACAERN COCC(=O)[C@@H](O)c1ccccc1 234592645 571807986 /nfs/dbraw/zinc/80/79/86/571807986.db2.gz RQDLBCJMSZYAPT-JTQLQIEISA-N 0 0 180.203 0.936 10 0 ACAERN COC(C)(C)C[C@H](C(=O)[O-])[NH+](C)C 234590628 571808046 /nfs/dbraw/zinc/80/80/46/571808046.db2.gz SWQSCSVAFPRMDC-SSDOTTSWSA-N 0 0 189.255 0.816 10 0 ACAERN COC(=O)C=CN[C@H](C)CCCO 234589944 571808055 /nfs/dbraw/zinc/80/80/55/571808055.db2.gz HHCRYTGGXOGWKL-HQZHTGGTSA-N 0 0 187.239 0.424 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@H](C)CO 234591135 571808105 /nfs/dbraw/zinc/80/81/05/571808105.db2.gz JDWUTSCBZFRLPP-IVZJMYDKSA-N 0 0 187.239 0.280 10 0 ACAERN CN(CCCO)C(=O)N1CCCC1 301022999 571808114 /nfs/dbraw/zinc/80/81/14/571808114.db2.gz QPSXDYMZMQYAPJ-UHFFFAOYSA-N 0 0 186.255 0.516 10 0 ACAERN COc1ccc(CC(=O)C[NH3+])cc1F 74240496 571808136 /nfs/dbraw/zinc/80/81/36/571808136.db2.gz VTXUHHDTTFVDOT-UHFFFAOYSA-N 0 0 197.209 0.905 10 0 ACAERN O=C([O-])c1ccc([C@@H](O)C2C[NH2+]C2)o1 710905524 571808283 /nfs/dbraw/zinc/80/82/83/571808283.db2.gz NHRIATPEZVKYJX-QMMMGPOBSA-N 0 0 197.190 0.231 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@@H]1CCOC1 234591093 571808378 /nfs/dbraw/zinc/80/83/78/571808378.db2.gz GQJIAWUMPOUFOC-ZZDZINKYSA-N 0 0 199.250 0.688 10 0 ACAERN Cc1ncccc1O[C@@H]1COC[C@@H]1O 710896098 571808383 /nfs/dbraw/zinc/80/83/83/571808383.db2.gz ATCBGTGHFASZFQ-WCBMZHEXSA-N 0 0 195.218 0.529 10 0 ACAERN CC[C@@]1(C(=O)OC)CCOC[C@@H]1O 214517430 571808463 /nfs/dbraw/zinc/80/84/63/571808463.db2.gz KSGZDESYBHVTJL-IONNQARKSA-N 0 0 188.223 0.337 10 0 ACAERN C[S@](=O)CCCNc1[nH]cc[nH+]1 235742543 571808548 /nfs/dbraw/zinc/80/85/48/571808548.db2.gz OXORTAJSOGGCSI-LBPRGKRZSA-N 0 0 187.268 0.590 10 0 ACAERN Cc1noc(C)c1CN[C@H](C)C(N)=O 35148888 571808631 /nfs/dbraw/zinc/80/86/31/571808631.db2.gz CFQIUTQNROXYCW-ZCFIWIBFSA-N 0 0 197.238 0.255 10 0 ACAERN CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O 3199330 571808760 /nfs/dbraw/zinc/80/87/60/571808760.db2.gz OPZCDJODFCYBKD-ULAWRXDQSA-N 0 0 188.223 0.634 10 0 ACAERN CC[C@H](C)[C@H]([NH3+])C(=O)c1cnn(C)c1 74244098 571808568 /nfs/dbraw/zinc/80/85/68/571808568.db2.gz WIKBTEPXMOBFHH-CBAPKCEASA-N 0 0 195.266 0.976 10 0 ACAERN COc1ccc([C@@H](O)[C@@H]([NH3+])CO)cc1 74240319 571808576 /nfs/dbraw/zinc/80/85/76/571808576.db2.gz PFBZAUKDPDFYLR-VHSXEESVSA-N 0 0 197.234 0.048 10 0 ACAERN C[C@@H]1COC[C@H]1Nc1ncc[nH]c1=O 710906352 571808826 /nfs/dbraw/zinc/80/88/26/571808826.db2.gz XSTGGONXEKVYPG-RNFRBKRXSA-N 0 0 195.222 0.217 10 0 ACAERN COC(C)(C)[C@H](C)[NH2+][C@@H](C)C(=O)[O-] 301024699 571808868 /nfs/dbraw/zinc/80/88/68/571808868.db2.gz RIGAOWSXRIWBBR-BQBZGAKWSA-N 0 0 189.255 0.863 10 0 ACAERN CC[C@]1(C(=O)OC)COCC[C@@H]1O 214516868 571808887 /nfs/dbraw/zinc/80/88/87/571808887.db2.gz MKRRUGVLBQXILY-CBAPKCEASA-N 0 0 188.223 0.337 10 0 ACAERN COC(OC)[C@H](C)NC(=O)C(F)F 234585248 571808893 /nfs/dbraw/zinc/80/88/93/571808893.db2.gz ZUZLUPVRRXGTCO-BYPYZUCNSA-N 0 0 197.181 0.375 10 0 ACAERN CCc1nnc(-c2c[nH]ccc2=O)[nH]1 234200808 571808896 /nfs/dbraw/zinc/80/88/96/571808896.db2.gz WLKVUHAPINAVFH-UHFFFAOYSA-N 0 0 190.206 0.722 10 0 ACAERN COCCCCNCc1ncn(C)n1 234587340 571808927 /nfs/dbraw/zinc/80/89/27/571808927.db2.gz WEMZWNSRRVUEFJ-UHFFFAOYSA-N 0 0 198.270 0.331 10 0 ACAERN CC(C)C[C@@H]([NH3+])C(=O)c1ccnn1C 74244102 571808935 /nfs/dbraw/zinc/80/89/35/571808935.db2.gz BFQYKTGYUMAVLJ-MRVPVSSYSA-N 0 0 195.266 0.976 10 0 ACAERN CC[C@]1(C(=O)OC)CCOC[C@@H]1O 214517379 571809037 /nfs/dbraw/zinc/80/90/37/571809037.db2.gz KSGZDESYBHVTJL-CBAPKCEASA-N 0 0 188.223 0.337 10 0 ACAERN [NH3+]C[C@H](OCc1ccco1)C(=O)[O-] 301027419 571809096 /nfs/dbraw/zinc/80/90/96/571809096.db2.gz PXOKZUNBTUNPDB-ZETCQYMHSA-N 0 0 185.179 0.208 10 0 ACAERN Cc1ncccc1O[C@H]1COC[C@H]1O 710896070 571809159 /nfs/dbraw/zinc/80/91/59/571809159.db2.gz ATCBGTGHFASZFQ-SCZZXKLOSA-N 0 0 195.218 0.529 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@@H](C)CO 234591019 571809306 /nfs/dbraw/zinc/80/93/06/571809306.db2.gz JDWUTSCBZFRLPP-ODAVYXMRSA-N 0 0 187.239 0.280 10 0 ACAERN C[C@H]1S[C@H]1C(=O)N(C)C 3164106 571809347 /nfs/dbraw/zinc/80/93/47/571809347.db2.gz HTFCOKZQCFCZGR-RFZPGFLSSA-N 0 0 145.227 0.579 10 0 ACAERN C[C@H](O)C[N@H+](C)[C@H](C)CCC(=O)[O-] 251192383 571809470 /nfs/dbraw/zinc/80/94/70/571809470.db2.gz JIEYBTCXRZHPPX-SFYZADRCSA-N 0 0 189.255 0.552 10 0 ACAERN Cc1ncccc1O[C@H]1COC[C@@H]1O 710896107 571809480 /nfs/dbraw/zinc/80/94/80/571809480.db2.gz ATCBGTGHFASZFQ-WPRPVWTQSA-N 0 0 195.218 0.529 10 0 ACAERN CCC(=O)[C@H](OC)c1cnn(C)n1 687722550 571809492 /nfs/dbraw/zinc/80/94/92/571809492.db2.gz ZBBQDGAOCRETED-MRVPVSSYSA-N 0 0 183.211 0.482 10 0 ACAERN CC[C@]1(C(=O)OC)COCC[C@H]1O 214516977 571809496 /nfs/dbraw/zinc/80/94/96/571809496.db2.gz MKRRUGVLBQXILY-APPZFPTMSA-N 0 0 188.223 0.337 10 0 ACAERN CN1C(=O)N(C)C(=O)C(C)(C)C1=O 3197266 571809507 /nfs/dbraw/zinc/80/95/07/571809507.db2.gz WRZUGXZYPUJUOL-UHFFFAOYSA-N 0 0 184.195 0.063 10 0 ACAERN CCC[N@H+](CC)CC[C@@H](N)C(=O)[O-] 62447151 571809524 /nfs/dbraw/zinc/80/95/24/571809524.db2.gz ZFNDGZUMLNODAU-MRVPVSSYSA-N 0 0 188.271 0.520 10 0 ACAERN C[C@H]1S[C@@H]1C(=O)N(C)C 3164102 571809557 /nfs/dbraw/zinc/80/95/57/571809557.db2.gz HTFCOKZQCFCZGR-UHNVWZDZSA-N 0 0 145.227 0.579 10 0 ACAERN CC[C@@]1(C(=O)OC)COCC[C@H]1O 214517038 571809782 /nfs/dbraw/zinc/80/97/82/571809782.db2.gz MKRRUGVLBQXILY-VXNVDRBHSA-N 0 0 188.223 0.337 10 0 ACAERN CC[C@@H]1COC[C@]1(O)c1cnnn1C 710897469 571809837 /nfs/dbraw/zinc/80/98/37/571809837.db2.gz IEQSQOXVNZNLFK-VXNVDRBHSA-N 0 0 197.238 0.059 10 0 ACAERN C[C@@H]1COC[C@@H]1Nc1ncc[nH]c1=O 710906355 571809862 /nfs/dbraw/zinc/80/98/62/571809862.db2.gz XSTGGONXEKVYPG-RQJHMYQMSA-N 0 0 195.222 0.217 10 0 ACAERN OC[C@@H](O)CNc1ccc(F)cc1 37879677 571809903 /nfs/dbraw/zinc/80/99/03/571809903.db2.gz PYYJZRPOIBMLMN-VIFPVBQESA-N 0 0 185.198 0.591 10 0 ACAERN COC(=O)C=CN[C@H](CO)C(C)C 234592716 571809925 /nfs/dbraw/zinc/80/99/25/571809925.db2.gz FZRCHIPQBRIFRA-WTSVBCDHSA-N 0 0 187.239 0.280 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@@H]1CCCO1 234591059 571809986 /nfs/dbraw/zinc/80/99/86/571809986.db2.gz PTYJIYBWPNHMAX-RKWMXMRGSA-N 0 0 199.250 0.830 10 0 ACAERN C[C@H]1COC[C@H]1Nc1ncc[nH]c1=O 710906341 571809990 /nfs/dbraw/zinc/80/99/90/571809990.db2.gz XSTGGONXEKVYPG-NKWVEPMBSA-N 0 0 195.222 0.217 10 0 ACAERN C[C@@H]1S[C@@H]1C(=O)N(C)C 3164100 571810011 /nfs/dbraw/zinc/81/00/11/571810011.db2.gz HTFCOKZQCFCZGR-WHFBIAKZSA-N 0 0 145.227 0.579 10 0 ACAERN CC(C)(C)OC(=O)[C@@H]1C[C@@H]1CO 39368718 571810028 /nfs/dbraw/zinc/81/00/28/571810028.db2.gz SXDALRPHNJJFEI-RNFRBKRXSA-N 0 0 172.224 0.957 10 0 ACAERN Cc1noc(C)c1CN[C@@H](C)C(N)=O 35148887 571810126 /nfs/dbraw/zinc/81/01/26/571810126.db2.gz CFQIUTQNROXYCW-LURJTMIESA-N 0 0 197.238 0.255 10 0 ACAERN CC[C@H]1COC[C@]1(O)c1cnnn1C 710897450 571810145 /nfs/dbraw/zinc/81/01/45/571810145.db2.gz IEQSQOXVNZNLFK-IONNQARKSA-N 0 0 197.238 0.059 10 0 ACAERN COC(=O)[C@H](C)N[C@H]1CCC[C@H]1O 251074140 571810164 /nfs/dbraw/zinc/81/01/64/571810164.db2.gz TXZCGKRUYBXNCC-BIIVOSGPSA-N 0 0 187.239 0.051 10 0 ACAERN CCCCN(C)C(=O)COCCO 74641852 571810431 /nfs/dbraw/zinc/81/04/31/571810431.db2.gz OPCHJKIXHCDOSX-UHFFFAOYSA-N 0 0 189.255 0.254 10 0 ACAERN O=[S@](CCO)Cc1ccccc1 39369870 571810701 /nfs/dbraw/zinc/81/07/01/571810701.db2.gz BFKQSRCZYKNQER-LBPRGKRZSA-N 0 0 184.260 0.928 10 0 ACAERN O[C@H]1CCOC[C@@H]1Nc1ccncn1 710912464 571810855 /nfs/dbraw/zinc/81/08/55/571810855.db2.gz XKEBWKROURPHEX-YUMQZZPRSA-N 0 0 195.222 0.038 10 0 ACAERN COC[C@H](NN)[C@H]1CCOC[C@@H]1C 301027935 571810908 /nfs/dbraw/zinc/81/09/08/571810908.db2.gz QDSPUIUUHKWJLA-CIUDSAMLSA-N 0 0 188.271 0.137 10 0 ACAERN C[C@H](O)CCOC(=O)C[C@@H](C)O 113290293 571810990 /nfs/dbraw/zinc/81/09/90/571810990.db2.gz AOWPVIWVMWUSBD-NKWVEPMBSA-N 0 0 176.212 0.071 10 0 ACAERN Cc1ccoc1C[C@@H](C[NH3+])C(=O)[O-] 74299741 571811081 /nfs/dbraw/zinc/81/10/81/571811081.db2.gz BLYVHKWORJBAOB-ZETCQYMHSA-N 0 0 183.207 0.790 10 0 ACAERN COC1(CCS(N)(=O)=O)CCC1 234602286 571811336 /nfs/dbraw/zinc/81/13/36/571811336.db2.gz FNMNNWQHASRTOY-UHFFFAOYSA-N 0 0 193.268 0.234 10 0 ACAERN CCC(CC)N(C)Cc1nnn(C)n1 687801878 571811361 /nfs/dbraw/zinc/81/13/61/571811361.db2.gz NYQJFVUUSCYJAP-UHFFFAOYSA-N 0 0 197.286 0.831 10 0 ACAERN C[C@H](O)CC(=O)OCC[C@@H](C)O 113290294 571811420 /nfs/dbraw/zinc/81/14/20/571811420.db2.gz AOWPVIWVMWUSBD-RQJHMYQMSA-N 0 0 176.212 0.071 10 0 ACAERN COC(C)(C)CCOC(=O)[C@H](C)N 234594188 571811511 /nfs/dbraw/zinc/81/15/11/571811511.db2.gz KWVFEJFBSXXXNM-ZETCQYMHSA-N 0 0 189.255 0.692 10 0 ACAERN COC(C)(C)CNCc1noc(C)n1 234597099 571811523 /nfs/dbraw/zinc/81/15/23/571811523.db2.gz ZEBFNCDWXCNAKB-UHFFFAOYSA-N 0 0 199.254 0.893 10 0 ACAERN CCS(=O)(=O)NOC1CCCC1 74581478 571811551 /nfs/dbraw/zinc/81/15/51/571811551.db2.gz RDMUEAPUPLYNAT-UHFFFAOYSA-N 0 0 193.268 0.800 10 0 ACAERN COCCCCNc1nnc(N)o1 234602386 571811818 /nfs/dbraw/zinc/81/18/18/571811818.db2.gz PWICMVKCQHDZHW-UHFFFAOYSA-N 0 0 186.215 0.490 10 0 ACAERN O=C(COCCO)N1CCCCC1 74641704 571811895 /nfs/dbraw/zinc/81/18/95/571811895.db2.gz KWYLHIMIBZTHIB-UHFFFAOYSA-N 0 0 187.239 0.008 10 0 ACAERN COC[C@H](NN)[C@H]1CCOC[C@H]1C 301027937 571812024 /nfs/dbraw/zinc/81/20/24/571812024.db2.gz QDSPUIUUHKWJLA-VGMNWLOBSA-N 0 0 188.271 0.137 10 0 ACAERN CSCC[C@H](N)c1nc(N)no1 74276972 571812064 /nfs/dbraw/zinc/81/20/64/571812064.db2.gz NTKLNKYEKHNNRU-BYPYZUCNSA-N 0 0 188.256 0.405 10 0 ACAERN CCOC(=O)c1c(CC)nn(C)c1N 38301893 571812144 /nfs/dbraw/zinc/81/21/44/571812144.db2.gz OOSLSTFBUYIRTN-UHFFFAOYSA-N 0 0 197.238 0.741 10 0 ACAERN COC[C@H](NN)[C@@H]1CCOC[C@@H]1C 301027938 571812174 /nfs/dbraw/zinc/81/21/74/571812174.db2.gz QDSPUIUUHKWJLA-YIZRAAEISA-N 0 0 188.271 0.137 10 0 ACAERN CC[C@@H](C)C(CO)CO 3608772 571812289 /nfs/dbraw/zinc/81/22/89/571812289.db2.gz YTCRRFFBEJJVLV-ZCFIWIBFSA-N 0 0 132.203 0.633 10 0 ACAERN CCOC(=O)NCCn1cccn1 74799704 571812323 /nfs/dbraw/zinc/81/23/23/571812323.db2.gz ULJZJTMXKOFDIM-UHFFFAOYSA-N 0 0 183.211 0.629 10 0 ACAERN O[C@H]1CCOC[C@H]1Nc1ccncn1 710912463 571812325 /nfs/dbraw/zinc/81/23/25/571812325.db2.gz XKEBWKROURPHEX-SFYZADRCSA-N 0 0 195.222 0.038 10 0 ACAERN CC(F)(F)CN[C@@H]1COCC[C@H]1O 710910577 571812343 /nfs/dbraw/zinc/81/23/43/571812343.db2.gz MKKHFGSAZKIBMX-RNFRBKRXSA-N 0 0 195.209 0.381 10 0 ACAERN COCCCNC(=O)Cn1cccc1 74694031 571812398 /nfs/dbraw/zinc/81/23/98/571812398.db2.gz WMGCJFLZAJUYKY-UHFFFAOYSA-N 0 0 196.250 0.641 10 0 ACAERN Cc1ccc(C[C@H](C[NH3+])C(=O)[O-])nc1 74246651 571812491 /nfs/dbraw/zinc/81/24/91/571812491.db2.gz ZSNDGJGBMSDDDQ-MRVPVSSYSA-N 0 0 194.234 0.592 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@H+](C)[C@H](C)COC 251226112 571812596 /nfs/dbraw/zinc/81/25/96/571812596.db2.gz OTUWVAPDZAHTCS-SFYZADRCSA-N 0 0 189.255 0.816 10 0 ACAERN CCOC(=O)NCc1cocn1 74802293 571812598 /nfs/dbraw/zinc/81/25/98/571812598.db2.gz DMXYZTBZRMAPBV-UHFFFAOYSA-N 0 0 170.168 0.921 10 0 ACAERN COCCNC(=O)c1ccno1 74713501 571812723 /nfs/dbraw/zinc/81/27/23/571812723.db2.gz YUTWMHUFDWHCOK-UHFFFAOYSA-N 0 0 170.168 0.051 10 0 ACAERN COC1(CNC(=O)CC(C)=O)CCC1 234603865 571812789 /nfs/dbraw/zinc/81/27/89/571812789.db2.gz KDTBPRHJIGOHIB-UHFFFAOYSA-N 0 0 199.250 0.651 10 0 ACAERN CC(C)[NH2+][C@@H](C(=O)[O-])c1cncnc1 394101809 571812866 /nfs/dbraw/zinc/81/28/66/571812866.db2.gz GYPDEXCYIUQFBN-MRVPVSSYSA-N 0 0 195.222 0.600 10 0 ACAERN COCC(C)(C)NC(=O)C(C)(C)O 234598055 571812983 /nfs/dbraw/zinc/81/29/83/571812983.db2.gz PABAEXDCACOQFW-UHFFFAOYSA-N 0 0 189.255 0.299 10 0 ACAERN COCC(=O)c1ccc(C(=O)OC)o1 234595108 571813036 /nfs/dbraw/zinc/81/30/36/571813036.db2.gz ZRDQBIRRIGFCND-UHFFFAOYSA-N 0 0 198.174 0.895 10 0 ACAERN O[C@H]1COC[C@@H]1NCc1ccco1 37882867 571813055 /nfs/dbraw/zinc/81/30/55/571813055.db2.gz LXMUTABLAVRWJS-IUCAKERBSA-N 0 0 183.207 0.129 10 0 ACAERN CCCC(=O)c1noc(N)n1 3630604 571813069 /nfs/dbraw/zinc/81/30/69/571813069.db2.gz DQNKOXLVGDTVAN-UHFFFAOYSA-N 0 0 155.157 0.635 10 0 ACAERN O=C(COCCO)NC1CCCC1 74641703 571813076 /nfs/dbraw/zinc/81/30/76/571813076.db2.gz UPCNEGVUVGDPJM-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN CC(C)CCNC(=O)COCCO 74641850 571813138 /nfs/dbraw/zinc/81/31/38/571813138.db2.gz NQLWQRLDUCJXEV-UHFFFAOYSA-N 0 0 189.255 0.158 10 0 ACAERN CC(C)c1nc(O)nc(=O)s1 3612468 571813157 /nfs/dbraw/zinc/81/31/57/571813157.db2.gz SWBZIPFYSBQFGG-UHFFFAOYSA-N 0 0 172.209 0.315 10 0 ACAERN C[S@@](=O)C(C)(C)CO 3611113 571813215 /nfs/dbraw/zinc/81/32/15/571813215.db2.gz WMQJISWTXNKOBA-QMMMGPOBSA-N 0 0 136.216 0.136 10 0 ACAERN COCCCNC(=O)c1ccno1 74713503 571813230 /nfs/dbraw/zinc/81/32/30/571813230.db2.gz JUSUSPSFUPFQQK-UHFFFAOYSA-N 0 0 184.195 0.441 10 0 ACAERN Cc1ccoc1C[C@H](C[NH3+])C(=O)[O-] 74299743 571813317 /nfs/dbraw/zinc/81/33/17/571813317.db2.gz BLYVHKWORJBAOB-SSDOTTSWSA-N 0 0 183.207 0.790 10 0 ACAERN OC[C@H](O)COc1ccc(O)cc1 39344015 571813322 /nfs/dbraw/zinc/81/33/22/571813322.db2.gz QAKJEUIMEVJFTM-QMMMGPOBSA-N 0 0 184.191 0.124 10 0 ACAERN COCC(=O)c1ccc(OC)nn1 234595736 571813611 /nfs/dbraw/zinc/81/36/11/571813611.db2.gz LNYXYNIEXOHYLC-UHFFFAOYSA-N 0 0 182.179 0.314 10 0 ACAERN COC[C@H](NN)[C@@H]1CCOC[C@H]1C 301027936 571813612 /nfs/dbraw/zinc/81/36/12/571813612.db2.gz QDSPUIUUHKWJLA-HLTSFMKQSA-N 0 0 188.271 0.137 10 0 ACAERN Cc1ccc(C[C@@H](C[NH3+])C(=O)[O-])nc1 74246650 571813618 /nfs/dbraw/zinc/81/36/18/571813618.db2.gz ZSNDGJGBMSDDDQ-QMMMGPOBSA-N 0 0 194.234 0.592 10 0 ACAERN COCC(=O)[C@H](O)c1ccccc1 234593642 571813657 /nfs/dbraw/zinc/81/36/57/571813657.db2.gz RQDLBCJMSZYAPT-SNVBAGLBSA-N 0 0 180.203 0.936 10 0 ACAERN COCC(=O)c1ncccc1OC 234596580 571813567 /nfs/dbraw/zinc/81/35/67/571813567.db2.gz WSBXTQRYSLZXJZ-UHFFFAOYSA-N 0 0 181.191 0.919 10 0 ACAERN COC(CNCc1cccnn1)OC 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571817720 /nfs/dbraw/zinc/81/77/20/571817720.db2.gz ZSXULCFWNWIEIZ-UHFFFAOYSA-N 0 0 198.266 0.333 10 0 ACAERN CO[C@]12CCCCN1C(=O)C2=C(C)N 110460842 571817726 /nfs/dbraw/zinc/81/77/26/571817726.db2.gz VAOIHULNKRHPHO-JARNTUPDSA-N 0 0 196.250 0.588 10 0 ACAERN CC[C@@H](O)C(C)(C)CO 3640332 571817751 /nfs/dbraw/zinc/81/77/51/571817751.db2.gz QHDADHHODABHLK-ZCFIWIBFSA-N 0 0 132.203 0.776 10 0 ACAERN Cc1c(N)ncnc1NCCCCO 235736493 571817761 /nfs/dbraw/zinc/81/77/61/571817761.db2.gz GWFJOPZPUGKWDI-UHFFFAOYSA-N 0 0 196.254 0.552 10 0 ACAERN CC(=O)c1c(O)cc(=O)[nH]c1C 3944796 571817822 /nfs/dbraw/zinc/81/78/22/571817822.db2.gz KYVUDGWERDHGPZ-UHFFFAOYSA-N 0 0 167.164 0.592 10 0 ACAERN O=C1SCC[C@H]1O 3652550 571817850 /nfs/dbraw/zinc/81/78/50/571817850.db2.gz RBHHEBSCFAMFMY-GSVOUGTGSA-N 0 0 118.157 0.011 10 0 ACAERN CCO[C@@H]1CCSC(N)=N1 3826495 571817871 /nfs/dbraw/zinc/81/78/71/571817871.db2.gz VWKINXHCASSUBK-RXMQYKEDSA-N 0 0 160.242 0.801 10 0 ACAERN CCCc1nc(NC)nc(OC)n1 3641667 571817922 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710933353 571822219 /nfs/dbraw/zinc/82/22/19/571822219.db2.gz SWBIGMZEGPHKAJ-WDSKDSINSA-N 0 0 199.172 0.288 10 0 ACAERN FC(F)(F)[C@@H]1CNCc2ncnn21 686120258 571822271 /nfs/dbraw/zinc/82/22/71/571822271.db2.gz JQXCXJOIEVYPDB-BYPYZUCNSA-N 0 0 192.144 0.485 10 0 ACAERN CCCCNN1CCN(C)CC1 75437678 571822359 /nfs/dbraw/zinc/82/23/59/571822359.db2.gz OGWFMTWSFRCXMY-UHFFFAOYSA-N 0 0 171.288 0.539 10 0 ACAERN CC(C)[C@@H](F)C[C@H]([NH3+])C(=O)[O-] 39058357 571824820 /nfs/dbraw/zinc/82/48/20/571824820.db2.gz GCNHWLOCMGYYBW-WDSKDSINSA-N 0 0 163.192 0.783 10 0 ACAERN CC1(C)S[C@@H]2CC(=O)N2[C@@H]1O 27887345 571822755 /nfs/dbraw/zinc/82/27/55/571822755.db2.gz QGEIEINGSDNPNL-PHDIDXHHSA-N 0 0 173.237 0.389 10 0 ACAERN CC1=[NH+]CCC[C@H](C(=O)[O-])N1 39057897 571823014 /nfs/dbraw/zinc/82/30/14/571823014.db2.gz DUXQJVAWRJYWOK-ZCFIWIBFSA-N 0 0 156.185 0.241 10 0 ACAERN CCSc1nc(N)nc2n[nH]nc12 4430678 571823072 /nfs/dbraw/zinc/82/30/72/571823072.db2.gz IHDGWFLCXUWMLE-UHFFFAOYSA-N 0 0 196.239 0.442 10 0 ACAERN 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156.185 0.354 10 0 ACAERN CC(C)[C@H]1C[C@@H](O)CC(=O)N1 39059919 571823411 /nfs/dbraw/zinc/82/34/11/571823411.db2.gz PTHHFRHPVDKOBQ-RNFRBKRXSA-N 0 0 157.213 0.282 10 0 ACAERN O[C@@H]1CCOC[C@@H]1NCC(F)(F)F 710933348 571823419 /nfs/dbraw/zinc/82/34/19/571823419.db2.gz SWBIGMZEGPHKAJ-NTSWFWBYSA-N 0 0 199.172 0.288 10 0 ACAERN C[C@H](CC(=O)[O-])C[NH+]1CCOCC1 76581273 571823470 /nfs/dbraw/zinc/82/34/70/571823470.db2.gz KZEHWZHHVDFJTM-MRVPVSSYSA-N 0 0 187.239 0.429 10 0 ACAERN COCC(=O)NC[C@@H]1CCO[C@@H]1C 234623730 571823655 /nfs/dbraw/zinc/82/36/55/571823655.db2.gz GWPXMDJJKNGYMD-SFYZADRCSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@H]1C[NH2+]Cc2o[n-]c(=O)c21 39059499 571823766 /nfs/dbraw/zinc/82/37/66/571823766.db2.gz CYPJHXAVPINXRL-BYPYZUCNSA-N 0 0 154.169 0.587 10 0 ACAERN C[C@H]1CC(=O)[C@@H](C)N(C)C1 4343854 571823911 /nfs/dbraw/zinc/82/39/11/571823911.db2.gz GRWGTAUEYJUECS-NKWVEPMBSA-N 0 0 141.214 0.916 10 0 ACAERN COC(=O)c1cc(CO)c(C)nc1C 4532462 571824424 /nfs/dbraw/zinc/82/44/24/571824424.db2.gz HUZNFQQPBBJSOR-UHFFFAOYSA-N 0 0 195.218 0.977 10 0 ACAERN CC(C)[C@H](F)C[C@H]([NH3+])C(=O)[O-] 39058356 571824474 /nfs/dbraw/zinc/82/44/74/571824474.db2.gz GCNHWLOCMGYYBW-RITPCOANSA-N 0 0 163.192 0.783 10 0 ACAERN Cc1ccncc1[C@H]1COC[C@@H]1O 710941250 571824502 /nfs/dbraw/zinc/82/45/02/571824502.db2.gz PDNMBFCJERWPME-ZJUUUORDSA-N 0 0 179.219 0.865 10 0 ACAERN CCOC(/C=C\CO)OCC 205308662 571824609 /nfs/dbraw/zinc/82/46/09/571824609.db2.gz SKMOVPLFPBVYIR-WAYWQWQTSA-N 0 0 160.213 0.934 10 0 ACAERN C[C@@H]1C[C@H](O)[C@H](C)C[C@@H]1O 4352605 571824654 /nfs/dbraw/zinc/82/46/54/571824654.db2.gz RRQDMZJIAHZBQM-NGJRWZKOSA-N 0 0 144.214 0.774 10 0 ACAERN C/C=C/CNC=O 78372997 571824689 /nfs/dbraw/zinc/82/46/89/571824689.db2.gz WMKYEDROLHNJEW-NSCUHMNNSA-N 0 0 99.133 0.309 10 0 ACAERN COC(C)(C)C[C@H](C[NH3+])CC(=O)[O-] 234625905 571824693 /nfs/dbraw/zinc/82/46/93/571824693.db2.gz HMXSBQBCFWWAHW-SSDOTTSWSA-N 0 0 189.255 0.851 10 0 ACAERN CCCCC1=CC(=O)OC1O 39059841 571824701 /nfs/dbraw/zinc/82/47/01/571824701.db2.gz VKVLLCLZRYGGOR-MRVPVSSYSA-N 0 0 156.181 0.978 10 0 ACAERN Cc1ccnc(CN(C)[C@@H](C)CO)n1 687802491 571824617 /nfs/dbraw/zinc/82/46/17/571824617.db2.gz XSUBIZYGCHLLNY-VIFPVBQESA-N 0 0 195.266 0.598 10 0 ACAERN Cc1ccncc1[C@@H]1COC[C@H]1O 710941247 571824637 /nfs/dbraw/zinc/82/46/37/571824637.db2.gz PDNMBFCJERWPME-VHSXEESVSA-N 0 0 179.219 0.865 10 0 ACAERN COCCCOc1ncc[nH]c1=O 234622963 571824725 /nfs/dbraw/zinc/82/47/25/571824725.db2.gz MGOCSCNZNKZGKC-UHFFFAOYSA-N 0 0 184.195 0.185 10 0 ACAERN CO[C@H](C[NH2+]C1(C(=O)[O-])CC1)C1CC1 400299393 571824745 /nfs/dbraw/zinc/82/47/45/571824745.db2.gz OMXUFJQYSYHJSJ-MRVPVSSYSA-N 0 0 199.250 0.618 10 0 ACAERN N#CCCCC[NH2+]CC(=O)[O-] 35385318 571824778 /nfs/dbraw/zinc/82/47/78/571824778.db2.gz YHJSQPQDWWNLKJ-UHFFFAOYSA-N 0 0 156.185 0.354 10 0 ACAERN CN(C)C(=O)N[C@@H]1CCSC1=O 4419269 571824906 /nfs/dbraw/zinc/82/49/06/571824906.db2.gz SCQISKOWWHDLPK-RXMQYKEDSA-N 0 0 188.252 0.290 10 0 ACAERN CC1=CC(C)=[NH+]C[C@H](C(=O)[O-])N1 39058656 571824927 /nfs/dbraw/zinc/82/49/27/571824927.db2.gz XQTZGAZARDQNFF-SSDOTTSWSA-N 0 0 168.196 0.408 10 0 ACAERN C[NH+](C)Cc1[nH]cnc1C(=O)[O-] 39058754 571825197 /nfs/dbraw/zinc/82/51/97/571825197.db2.gz KVJDVPUQVNJNPV-UHFFFAOYSA-N 0 0 169.184 0.170 10 0 ACAERN C[C@H]1C(=O)C[C@@H](C)CN1C 4343851 571825200 /nfs/dbraw/zinc/82/52/00/571825200.db2.gz GRWGTAUEYJUECS-RQJHMYQMSA-N 0 0 141.214 0.916 10 0 ACAERN O=C(CN1CCOCC1)C(F)F 686224714 571825210 /nfs/dbraw/zinc/82/52/10/571825210.db2.gz MIEAWNCDHZZXRU-UHFFFAOYSA-N 0 0 179.166 0.153 10 0 ACAERN C[C@H]1CSC(=S)NC1=O 4291251 571825226 /nfs/dbraw/zinc/82/52/26/571825226.db2.gz QUHYLCBARHQABJ-VKHMYHEASA-N 0 0 161.251 0.770 10 0 ACAERN CC(C)([NH3+])c1cc(C(=O)[O-])no1 39058860 571825256 /nfs/dbraw/zinc/82/52/56/571825256.db2.gz KFGQAODTARJZAD-UHFFFAOYSA-N 0 0 170.168 0.567 10 0 ACAERN Cn1nnnc1[C@H](O)CC1CCCC1 687832645 571825262 /nfs/dbraw/zinc/82/52/62/571825262.db2.gz HUGKRYLLFHNVLO-MRVPVSSYSA-N 0 0 196.254 0.824 10 0 ACAERN C[C@@H]1CCC[C@H](C(=O)[O-])[N@@H+]1C 4534983 571825284 /nfs/dbraw/zinc/82/52/84/571825284.db2.gz QINRALZWLHRKNO-RNFRBKRXSA-N 0 0 157.213 0.944 10 0 ACAERN OC[C@H](O)C(Cl)(Cl)Cl 5131771 571833828 /nfs/dbraw/zinc/83/38/28/571833828.db2.gz WUBHHCRECMGUJD-REOHCLBHSA-N 0 0 179.430 0.710 10 0 ACAERN CCCN1CC(=O)OC[C@@H]1C 39057974 571825308 /nfs/dbraw/zinc/82/53/08/571825308.db2.gz LHTRQMBCJMJKCX-ZETCQYMHSA-N 0 0 157.213 0.644 10 0 ACAERN CCCCC(=O)OCCO 4556489 571825328 /nfs/dbraw/zinc/82/53/28/571825328.db2.gz GFNKWCJODVREDZ-UHFFFAOYSA-N 0 0 146.186 0.712 10 0 ACAERN CC(C)=C1CNS1(=O)=O 38233963 571837451 /nfs/dbraw/zinc/83/74/51/571837451.db2.gz BKHRWTWFDXSTTM-UHFFFAOYSA-N 0 0 147.199 0.213 10 0 ACAERN CN(Cc1ncon1)C(C)(C)CCO 687802526 571825395 /nfs/dbraw/zinc/82/53/95/571825395.db2.gz FYKGHUYNZWXQLX-UHFFFAOYSA-N 0 0 199.254 0.662 10 0 ACAERN C[S@](=O)C(C)(C)CO 4633704 571825428 /nfs/dbraw/zinc/82/54/28/571825428.db2.gz WMQJISWTXNKOBA-MRVPVSSYSA-N 0 0 136.216 0.136 10 0 ACAERN CC1=CC(C)=[NH+]C[C@@H](C(=O)[O-])N1 39058657 571825471 /nfs/dbraw/zinc/82/54/71/571825471.db2.gz XQTZGAZARDQNFF-ZETCQYMHSA-N 0 0 168.196 0.408 10 0 ACAERN CC(C)[C@H](C)OC(=O)[C@@H](C)N 39058125 571825506 /nfs/dbraw/zinc/82/55/06/571825506.db2.gz FDHAHAPPFUQFSN-RQJHMYQMSA-N 0 0 159.229 0.921 10 0 ACAERN CN(Cc1ncno1)C(C)(C)CCO 687802427 571825597 /nfs/dbraw/zinc/82/55/97/571825597.db2.gz VGWVFXVGDHVTNH-UHFFFAOYSA-N 0 0 199.254 0.662 10 0 ACAERN COCCC[C@@H](O)CCCO 234627275 571825663 /nfs/dbraw/zinc/82/56/63/571825663.db2.gz LAYPXEAELWFOSN-QMMMGPOBSA-N 0 0 162.229 0.546 10 0 ACAERN COc1ccc(CO)o1 38220151 571837434 /nfs/dbraw/zinc/83/74/34/571837434.db2.gz XXHNGVNTIYCXKW-UHFFFAOYSA-N 0 0 128.127 0.781 10 0 ACAERN COC/C=C/CO 38233783 571837436 /nfs/dbraw/zinc/83/74/36/571837436.db2.gz JWAVFTBBSAZCCU-NSCUHMNNSA-N 0 0 102.133 0.181 10 0 ACAERN O[C@H]1CCOC[C@H]1NCC(F)(F)F 710933351 571825774 /nfs/dbraw/zinc/82/57/74/571825774.db2.gz SWBIGMZEGPHKAJ-RITPCOANSA-N 0 0 199.172 0.288 10 0 ACAERN CCC(C)(C)C(=O)c1nnnn1C 687924720 571825782 /nfs/dbraw/zinc/82/57/82/571825782.db2.gz QCFRVGSTXCOAOG-UHFFFAOYSA-N 0 0 182.227 0.829 10 0 ACAERN C[C@H]1Nc2ccncc2S(=O)(=O)N1 4473670 571825787 /nfs/dbraw/zinc/82/57/87/571825787.db2.gz OXTKQKOHBQWAGE-YFKPBYRVSA-N 0 0 199.235 0.131 10 0 ACAERN C[C@@H]1CSC(=S)NC1=O 4291250 571825807 /nfs/dbraw/zinc/82/58/07/571825807.db2.gz QUHYLCBARHQABJ-GSVOUGTGSA-N 0 0 161.251 0.770 10 0 ACAERN COCCN(C)c1ccc(N)c(N)c1 234626500 571825890 /nfs/dbraw/zinc/82/58/90/571825890.db2.gz ZYTPUGVVYYUNAF-UHFFFAOYSA-N 0 0 195.266 0.934 10 0 ACAERN CCN(Cc1ccn(C)n1)C[C@@H](C)O 687802530 571825950 /nfs/dbraw/zinc/82/59/50/571825950.db2.gz KUPMAYAMZFYBSF-SECBINFHSA-N 0 0 197.282 0.623 10 0 ACAERN COCCCN(C)c1nnc(N)o1 234625180 571826065 /nfs/dbraw/zinc/82/60/65/571826065.db2.gz ILSZVZQOTDLAGI-UHFFFAOYSA-N 0 0 186.215 0.125 10 0 ACAERN CC(C)(CO)C[NH2+]C(C)(C)C(=O)[O-] 143557984 571826068 /nfs/dbraw/zinc/82/60/68/571826068.db2.gz IEDVTEPTFAYTQD-UHFFFAOYSA-N 0 0 189.255 0.458 10 0 ACAERN C/C=C/Cn1cc(N)c(C(=O)OC)n1 234625429 571826212 /nfs/dbraw/zinc/82/62/12/571826212.db2.gz POZZSXMANIFPOM-ONEGZZNKSA-N 0 0 195.222 0.828 10 0 ACAERN COCCC[C@@H](O)COCCOC 234627406 571826219 /nfs/dbraw/zinc/82/62/19/571826219.db2.gz DBUUFUWAIUIONH-SECBINFHSA-N 0 0 192.255 0.437 10 0 ACAERN C[C@H]1CCC[C@H](C(=O)[O-])[N@@H+]1C 4534984 571826236 /nfs/dbraw/zinc/82/62/36/571826236.db2.gz QINRALZWLHRKNO-NKWVEPMBSA-N 0 0 157.213 0.944 10 0 ACAERN O=C(OC(CO)CO)c1ccccc1 400532 571826392 /nfs/dbraw/zinc/82/63/92/571826392.db2.gz XNUZWIXOUNSBLL-UHFFFAOYSA-N 0 0 196.202 0.197 10 0 ACAERN COCC(=O)NC[C@@H]1CCO[C@H]1C 234623759 571826278 /nfs/dbraw/zinc/82/62/78/571826278.db2.gz GWPXMDJJKNGYMD-YUMQZZPRSA-N 0 0 187.239 0.174 10 0 ACAERN CCN(Cc1ccn(C)n1)C[C@H](C)O 687802531 571826287 /nfs/dbraw/zinc/82/62/87/571826287.db2.gz KUPMAYAMZFYBSF-VIFPVBQESA-N 0 0 197.282 0.623 10 0 ACAERN CN(C)C(=O)N[C@H]1CCSC1=O 4419270 571826314 /nfs/dbraw/zinc/82/63/14/571826314.db2.gz SCQISKOWWHDLPK-YFKPBYRVSA-N 0 0 188.252 0.290 10 0 ACAERN N#CCCC[NH2+]CCCC(=O)[O-] 35415432 571826347 /nfs/dbraw/zinc/82/63/47/571826347.db2.gz KBIJIPZVHJIBQU-UHFFFAOYSA-N 0 0 170.212 0.745 10 0 ACAERN O=C(Cc1ccsc1)OCCO 393335869 571826369 /nfs/dbraw/zinc/82/63/69/571826369.db2.gz DERFVPJAJWIPPR-UHFFFAOYSA-N 0 0 186.232 0.826 10 0 ACAERN COCCCCn1cnc(CO)c1 234623229 571826565 /nfs/dbraw/zinc/82/65/65/571826565.db2.gz GZEZDLAXFLIAAW-UHFFFAOYSA-N 0 0 184.239 0.802 10 0 ACAERN NC(=S)CSc1ncccn1 4557271 571826603 /nfs/dbraw/zinc/82/66/03/571826603.db2.gz XPMPKWUVVDAFIF-UHFFFAOYSA-N 0 0 185.277 0.855 10 0 ACAERN CC(C)[C@H](C)OC(=O)[C@H](C)N 39058124 571826638 /nfs/dbraw/zinc/82/66/38/571826638.db2.gz FDHAHAPPFUQFSN-BQBZGAKWSA-N 0 0 159.229 0.921 10 0 ACAERN COCCC[C@@H](NN)c1cn(C)cn1 234624208 571826654 /nfs/dbraw/zinc/82/66/54/571826654.db2.gz BJRHKYHBIRMIAP-MRVPVSSYSA-N 0 0 198.270 0.351 10 0 ACAERN O=NN(O)c1ccccn1 4365544 571826701 /nfs/dbraw/zinc/82/67/01/571826701.db2.gz BQXKNAIZZPONDR-UHFFFAOYSA-N 0 0 139.114 0.959 10 0 ACAERN Cn1nnnc1[C@@H](O)CC1CCCC1 687832652 571826731 /nfs/dbraw/zinc/82/67/31/571826731.db2.gz HUGKRYLLFHNVLO-QMMMGPOBSA-N 0 0 196.254 0.824 10 0 ACAERN N#CCCCC[NH2+]CCC(=O)[O-] 35386411 571826797 /nfs/dbraw/zinc/82/67/97/571826797.db2.gz OWDKMOXXOAVTCS-UHFFFAOYSA-N 0 0 170.212 0.745 10 0 ACAERN COCCC[C@H](O)[C@H](O)C1CC1 234629599 571827078 /nfs/dbraw/zinc/82/70/78/571827078.db2.gz PKVOCTYDHSYXEK-DTWKUNHWSA-N 0 0 174.240 0.545 10 0 ACAERN COCCC[C@H](O)[C@H](O)C(C)C 234629560 571827123 /nfs/dbraw/zinc/82/71/23/571827123.db2.gz AFJKWNOPRSNNRD-DTWKUNHWSA-N 0 0 176.256 0.791 10 0 ACAERN CCO[C@H](CC)C(=O)c1nnnn1C 710944641 571827248 /nfs/dbraw/zinc/82/72/48/571827248.db2.gz SQNQDAZFEDYMGR-ZCFIWIBFSA-N 0 0 198.226 0.208 10 0 ACAERN C[C@@H]1O[C@@H]2OCCC[C@@H]2[C@@H]1O 39060110 571827253 /nfs/dbraw/zinc/82/72/53/571827253.db2.gz UVXJIBDRNWKEMK-OSMVPFSASA-N 0 0 158.197 0.519 10 0 ACAERN CC(=O)C[C@@H](NC(C)=O)C1CC1 39473895 571827387 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191.296 0.748 10 0 ACAERN CCC[C@H]1C[C@@H](CO)OC1=O 38220337 571837829 /nfs/dbraw/zinc/83/78/29/571837829.db2.gz XSAJPASOSGYBSV-BQBZGAKWSA-N 0 0 158.197 0.711 10 0 ACAERN C[C@H]1CO[C@H](c2ccc(N)nc2)C[NH2+]1 38218685 571837831 /nfs/dbraw/zinc/83/78/31/571837831.db2.gz UXRVFSIWSWPXSI-CBAPKCEASA-N 0 0 193.250 0.713 10 0 ACAERN Cc1cccc2c(=O)n(C)c(N)nc12 214556708 571835483 /nfs/dbraw/zinc/83/54/83/571835483.db2.gz XVJYAVAQKOFDBV-UHFFFAOYSA-N 0 0 189.218 0.824 10 0 ACAERN CN1CCO[C@@H](CNCC(F)F)C1 78603485 571835505 /nfs/dbraw/zinc/83/55/05/571835505.db2.gz PANVYTOGTXUPFX-ZETCQYMHSA-N 0 0 194.225 0.172 10 0 ACAERN CC[C@@H](C(=O)[O-])N(C)CC[NH2+]C 78571560 571835523 /nfs/dbraw/zinc/83/55/23/571835523.db2.gz FXQUDVVXIHVOJE-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN C[C@@]1(C(=O)[O-])CCC[N@@H+](C2COC2)C1 687803048 571835538 /nfs/dbraw/zinc/83/55/38/571835538.db2.gz YCBIBWQGJOFBSD-SNVBAGLBSA-N 0 0 199.250 0.572 10 0 ACAERN OC[C@@H](O)CC1CCCC1 38241344 571837836 /nfs/dbraw/zinc/83/78/36/571837836.db2.gz PWHSIFUDWAJNTH-QMMMGPOBSA-N 0 0 144.214 0.920 10 0 ACAERN COC1(OC)[C@H]2CC[C@@H]1[C@H](O)C2 5189076 571835570 /nfs/dbraw/zinc/83/55/70/571835570.db2.gz CWWZHQGAEJKFJX-XLPZGREQSA-N 0 0 172.224 0.766 10 0 ACAERN CNC(=O)C(Cl)(Cl)C(C)=O 5196299 571835647 /nfs/dbraw/zinc/83/56/47/571835647.db2.gz FUSJRPBAYJMLEA-UHFFFAOYSA-N 0 0 184.022 0.495 10 0 in-vitro ACAERN CC(C)=C=C=O 5158485 571835671 /nfs/dbraw/zinc/83/56/71/571835671.db2.gz CULFHGAEORKRLD-UHFFFAOYSA-N 0 0 82.102 0.939 10 0 ACAERN OCCOc1ccncc1 5286613 571835678 /nfs/dbraw/zinc/83/56/78/571835678.db2.gz MDNNVQNQXQBAJM-UHFFFAOYSA-N 0 0 139.154 0.453 10 0 ACAERN Cc1cc(N)nn1-c1ncccc1N 214558218 571835716 /nfs/dbraw/zinc/83/57/16/571835716.db2.gz FKANVYTZCPSWRR-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN C[C@@H]1OCC[C@H]1C[NH2+]C/C=C/C(=O)[O-] 235356526 571835732 /nfs/dbraw/zinc/83/57/32/571835732.db2.gz WVOVBLUDGRFMRM-JKRGSOBMSA-N 0 0 199.250 0.642 10 0 ACAERN C[C@H](O)[C@@H](O)c1ccccc1O 38220445 571837998 /nfs/dbraw/zinc/83/79/98/571837998.db2.gz MMVCIDKRYLNGLH-IMTBSYHQSA-N 0 0 168.192 0.806 10 0 ACAERN OC[C@H]1C[C@H]2CCCN2O1 5185230 571835752 /nfs/dbraw/zinc/83/57/52/571835752.db2.gz SVBAFLOUFKKXMA-RNFRBKRXSA-N 0 0 143.186 0.147 10 0 ACAERN CC(C)CNn1cnnc1 5284562 571835766 /nfs/dbraw/zinc/83/57/66/571835766.db2.gz SENWNKCNZHZGDN-UHFFFAOYSA-N 0 0 140.190 0.478 10 0 ACAERN Cc1c(N)cnn1-c1ccc(N)cn1 214557506 571835799 /nfs/dbraw/zinc/83/57/99/571835799.db2.gz ZKIGHLXHKKRFPF-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN CC(=O)OC[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO 5166169 571835819 /nfs/dbraw/zinc/83/58/19/571835819.db2.gz GRQPTGXDINMECF-ZRUFSTJUSA-N 0 0 196.246 0.980 10 0 ACAERN Cc1cncn1CCO 35803366 571835832 /nfs/dbraw/zinc/83/58/32/571835832.db2.gz BRXYUTQYDMPEGK-UHFFFAOYSA-N 0 0 126.159 0.184 10 0 ACAERN CC1=NO[C@@H](N(O)[C@H]2CC(C)=NO2)C1 5306582 571835854 /nfs/dbraw/zinc/83/58/54/571835854.db2.gz QUCOAYAQOMGRMF-HTQZYQBOSA-N 0 0 199.210 0.922 10 0 ACAERN O=NN1CCSCC1 5191124 571835867 /nfs/dbraw/zinc/83/58/67/571835867.db2.gz OMDNEQQMLDYBTR-UHFFFAOYSA-N 0 0 132.188 0.717 10 0 ACAERN Cc1cc(N)nn1-c1ccc(N)cn1 214557586 571835877 /nfs/dbraw/zinc/83/58/77/571835877.db2.gz GAEOVIXTSXJAHO-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN Cc1cc(=O)[nH]c(SCCO)n1 5277114 571835887 /nfs/dbraw/zinc/83/58/87/571835887.db2.gz DKNBQGFEQJKLAA-UHFFFAOYSA-N 0 0 186.236 0.163 10 0 ACAERN O=C1NC[C@]2(c3ccc(O)cc3)C[C@H]12 214551864 571835898 /nfs/dbraw/zinc/83/58/98/571835898.db2.gz PCUIBFUINPROHS-KOLCDFICSA-N 0 0 189.214 0.780 10 0 ACAERN CCC[C@@H](CO)OC(C)=O 38220242 571835910 /nfs/dbraw/zinc/83/59/10/571835910.db2.gz XHMAGTTZWQCLCV-ZETCQYMHSA-N 0 0 146.186 0.711 10 0 ACAERN O[C@@H]1OC[C@H]2[C@@H]3CC[C@@H](O3)[C@H]21 38234039 571835926 /nfs/dbraw/zinc/83/59/26/571835926.db2.gz JYTQKTKMMXLVJR-YOWKYNACSA-N 0 0 156.181 0.129 10 0 ACAERN Cc1c(N)ncnc1-c1nncn1C 687723306 571835928 /nfs/dbraw/zinc/83/59/28/571835928.db2.gz FIEAGHOTEWUWBQ-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cc1c(N)cnn1-c1cc(N)ccn1 214557825 571835934 /nfs/dbraw/zinc/83/59/34/571835934.db2.gz PXDUNZCXFSARMF-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN CCSCC(=O)CO 38233872 571835998 /nfs/dbraw/zinc/83/59/98/571835998.db2.gz NWPZZHHNUSFZSG-UHFFFAOYSA-N 0 0 134.200 0.301 10 0 ACAERN C[C@@H]1OC(=O)C(C)(C)[C@H]1O 38233939 571836013 /nfs/dbraw/zinc/83/60/13/571836013.db2.gz ZIKUIWFTEISUIY-WHFBIAKZSA-N 0 0 144.170 0.319 10 0 ACAERN O=CN[C@@H]1CO[C@@H]1c1ccccc1 38220577 571836074 /nfs/dbraw/zinc/83/60/74/571836074.db2.gz JHWYHRMCKGOJNM-NXEZZACHSA-N 0 0 177.203 0.873 10 0 ACAERN CC[C@H]1C[C@@]1(NC)C(=O)OC 214556295 571836079 /nfs/dbraw/zinc/83/60/79/571836079.db2.gz AROODQJUIWZPBI-XPUUQOCRSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@@H](O)[C@H](O)c1ccccc1O 38220444 571836119 /nfs/dbraw/zinc/83/61/19/571836119.db2.gz MMVCIDKRYLNGLH-MUWHJKNJSA-N 0 0 168.192 0.806 10 0 ACAERN Cc1cc(N)nn1-c1cc(N)ccn1 214557901 571836208 /nfs/dbraw/zinc/83/62/08/571836208.db2.gz VTTSNZXXRQMJDZ-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN OC(c1c[nH]cn1)c1c[nH]cn1 5282706 571836291 /nfs/dbraw/zinc/83/62/91/571836291.db2.gz FZODBGRVVGNWFT-UHFFFAOYSA-N 0 0 164.168 0.215 10 0 ACAERN O[C@@H]1CC[C@@H]2CC[C@H]1OC2 5224700 571836356 /nfs/dbraw/zinc/83/63/56/571836356.db2.gz OUHHPBVYPORFSE-BWZBUEFSSA-N 0 0 142.198 0.936 10 0 ACAERN Cc1cc([C@@H]2CCC(=O)N2)on1 38234169 571836414 /nfs/dbraw/zinc/83/64/14/571836414.db2.gz ACJNGHUXJVMXRT-LURJTMIESA-N 0 0 166.180 0.934 10 0 ACAERN COC(=O)C(=O)Nc1nccs1 38220708 571836426 /nfs/dbraw/zinc/83/64/26/571836426.db2.gz ZHYVYXUVJAVZHL-UHFFFAOYSA-N 0 0 186.192 0.255 10 0 ACAERN O[C@H]1OC[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]12 38234038 571836438 /nfs/dbraw/zinc/83/64/38/571836438.db2.gz JYTQKTKMMXLVJR-RLMOJYMMSA-N 0 0 156.181 0.129 10 0 ACAERN COC1(OC)[C@H]2C=C[C@@H]1C(=O)C2 38234227 571836441 /nfs/dbraw/zinc/83/64/41/571836441.db2.gz RESRXHNESRQRHG-NKWVEPMBSA-N 0 0 168.192 0.751 10 0 ACAERN COC(=O)[C@]12CCC[C@H]1OC(=O)N2 38218636 571836444 /nfs/dbraw/zinc/83/64/44/571836444.db2.gz BDOLFSVCTHZMEA-XRGYYRRGSA-N 0 0 185.179 0.191 10 0 ACAERN OC[C@@H]1C[C@@H]2CCCN2O1 5185404 571836516 /nfs/dbraw/zinc/83/65/16/571836516.db2.gz SVBAFLOUFKKXMA-BQBZGAKWSA-N 0 0 143.186 0.147 10 0 ACAERN CCc1ccnn1-c1nccc(N)n1 214558678 571836532 /nfs/dbraw/zinc/83/65/32/571836532.db2.gz MJBITPWIMFTUQU-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN O[C@@H]1CON=C1OCc1ccccc1 38220875 571836533 /nfs/dbraw/zinc/83/65/33/571836533.db2.gz VERWAOIIDXZWDZ-SECBINFHSA-N 0 0 193.202 0.908 10 0 ACAERN C[C@H]1CC(=O)N[C@]2(C)C[C@H]12 38220191 571836557 /nfs/dbraw/zinc/83/65/57/571836557.db2.gz QYEAFWMVUUMZHM-SHYZEUOFSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@@H](O)[C@@H](O)c1ccccc1O 38220446 571836571 /nfs/dbraw/zinc/83/65/71/571836571.db2.gz MMVCIDKRYLNGLH-HZGVNTEJSA-N 0 0 168.192 0.806 10 0 ACAERN O=C1CC[C@@H]([C@@H](O)c2ccccc2)N1 38234889 571836576 /nfs/dbraw/zinc/83/65/76/571836576.db2.gz GHVHGVBQZDQOQT-ONGXEEELSA-N 0 0 191.230 0.999 10 0 ACAERN Cc1sc[n+]([O-])c1C 38218555 571836625 /nfs/dbraw/zinc/83/66/25/571836625.db2.gz FEZCWDAYYXZVNI-UHFFFAOYSA-N 0 0 129.184 0.998 10 0 ACAERN C=C/C=C(\CO)OC 38233796 571836670 /nfs/dbraw/zinc/83/66/70/571836670.db2.gz HAQHSPAQGHHSRS-GQCTYLIASA-N 0 0 114.144 0.695 10 0 ACAERN CC[C@H]1O[C@H]1CO 38220109 571837869 /nfs/dbraw/zinc/83/78/69/571837869.db2.gz XEVKRTIYWSUXHP-UHNVWZDZSA-N 0 0 102.133 0.156 10 0 ACAERN CC[C@@H]1C[C@@]1(NC)C(=O)OC 214556238 571836685 /nfs/dbraw/zinc/83/66/85/571836685.db2.gz AROODQJUIWZPBI-SVRRBLITSA-N 0 0 157.213 0.548 10 0 ACAERN Cn1c(N)nn(-c2ccccc2)c1=O 38234830 571836715 /nfs/dbraw/zinc/83/67/15/571836715.db2.gz KYVZYKPYFNICNF-UHFFFAOYSA-N 0 0 190.206 0.153 10 0 ACAERN O[C@H]1C=Cc2ncccc2[C@H]1O 5162116 571836726 /nfs/dbraw/zinc/83/67/26/571836726.db2.gz RXMLUIZBBRMXFQ-DTWKUNHWSA-N 0 0 163.176 0.503 10 0 ACAERN CCC[C@@H]1C[C@H](CO)OC1=O 38220334 571836731 /nfs/dbraw/zinc/83/67/31/571836731.db2.gz XSAJPASOSGYBSV-RNFRBKRXSA-N 0 0 158.197 0.711 10 0 ACAERN COCCC[C@@](C)(C[NH3+])C(=O)[O-] 234635234 571836606 /nfs/dbraw/zinc/83/66/06/571836606.db2.gz VYHTVEDPHHGYGV-QMMMGPOBSA-N 0 0 175.228 0.463 10 0 ACAERN CCn1cc([C@@H]2CC(=O)N[C@@H]2C)cn1 234218706 571836767 /nfs/dbraw/zinc/83/67/67/571836767.db2.gz SVEKVLHHOKSPRI-VXNVDRBHSA-N 0 0 193.250 0.895 10 0 ACAERN C1CCC2(CC1)ON=C1NCCN12 38234570 571837875 /nfs/dbraw/zinc/83/78/75/571837875.db2.gz YZTSASFIAAENSS-UHFFFAOYSA-N 0 0 181.239 0.853 10 0 ACAERN O=C1NC[C@@]2(c3ccc(O)cc3)C[C@@H]12 214552027 571836782 /nfs/dbraw/zinc/83/67/82/571836782.db2.gz PCUIBFUINPROHS-GXSJLCMTSA-N 0 0 189.214 0.780 10 0 ACAERN CCC[C@H]1C[C@H](CO)OC1=O 38220335 571836829 /nfs/dbraw/zinc/83/68/29/571836829.db2.gz XSAJPASOSGYBSV-NKWVEPMBSA-N 0 0 158.197 0.711 10 0 ACAERN Cc1nc2ncnn2c2c1CCN2 28010442 571836837 /nfs/dbraw/zinc/83/68/37/571836837.db2.gz VUZNHJHDPSSBEY-UHFFFAOYSA-N 0 0 175.195 0.401 10 0 ACAERN O=C1NC[C@]2(c3cccc(O)c3)C[C@H]12 214552111 571836840 /nfs/dbraw/zinc/83/68/40/571836840.db2.gz WRUGNTOGCUZBRC-KOLCDFICSA-N 0 0 189.214 0.780 10 0 ACAERN Cc1cccc[n+]1[O-] 5215251 571836914 /nfs/dbraw/zinc/83/69/14/571836914.db2.gz CEVZKGXFMZUTHP-UHFFFAOYSA-N 0 0 110.136 0.520 10 0 ACAERN Nc1nc(=O)[nH]c2ccsc12 38234667 571836937 /nfs/dbraw/zinc/83/69/37/571836937.db2.gz DENZCIXQIAKTDE-UHFFFAOYSA-N 0 0 167.193 0.567 10 0 ACAERN CCSc1c[nH]c(=O)[nH]c1=O 38220493 571836942 /nfs/dbraw/zinc/83/69/42/571836942.db2.gz UKLHWSKSMLLJHS-UHFFFAOYSA-N 0 0 172.209 0.175 10 0 ACAERN O=C1NN[C@@H](c2ccccc2)C(=O)N1 38234882 571836950 /nfs/dbraw/zinc/83/69/50/571836950.db2.gz OVKMFPVEVQWKAQ-ZETCQYMHSA-N 0 0 191.190 0.072 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H](N)[C@H](C)O 252450109 571836958 /nfs/dbraw/zinc/83/69/58/571836958.db2.gz CUZIFCMQDSOACU-ACZMJKKPSA-N 0 0 175.228 0.036 10 0 ACAERN O=C1C[C@@H]2CCC[C@@H]2[C@@H]1CO 38220304 571836962 /nfs/dbraw/zinc/83/69/62/571836962.db2.gz PZNKXHRJEKCBTA-FXQIFTODSA-N 0 0 154.209 0.984 10 0 ACAERN C[C@H](CCC(=O)[O-])N1CC[C@@H]([NH3+])C1 257363540 571837010 /nfs/dbraw/zinc/83/70/10/571837010.db2.gz UYCZVBLQJMCRNB-HTQZYQBOSA-N 0 0 186.255 0.273 10 0 ACAERN CSC1=NC(=O)C(=O)N1C(C)C 38212657 571837020 /nfs/dbraw/zinc/83/70/20/571837020.db2.gz IKOXWQJOMMSXLY-UHFFFAOYSA-N 0 0 186.236 0.483 10 0 ACAERN COC(=O)C(C)(C)N=O 5350674 571837887 /nfs/dbraw/zinc/83/78/87/571837887.db2.gz XAZAHGHPVXKSQO-UHFFFAOYSA-N 0 0 131.131 0.704 10 0 ACAERN Cc1nc(N)nc2c1CCC(=O)N2C 5160246 571837022 /nfs/dbraw/zinc/83/70/22/571837022.db2.gz SQNCMZQMHOCMJT-UHFFFAOYSA-N 0 0 192.222 0.276 10 0 ACAERN CCc1cnn(-c2nccc(N)n2)c1 214558594 571837046 /nfs/dbraw/zinc/83/70/46/571837046.db2.gz MPLAXFYIBXLETF-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CCC[C@H](O)[C@@H]1CN(C)C(=O)O1 38220518 571837047 /nfs/dbraw/zinc/83/70/47/571837047.db2.gz XUFCCJZRHSTSJV-BQBZGAKWSA-N 0 0 173.212 0.598 10 0 ACAERN CC[C@H]1C[C@]1(NC)C(=O)OC 214556184 571837056 /nfs/dbraw/zinc/83/70/56/571837056.db2.gz AROODQJUIWZPBI-POYBYMJQSA-N 0 0 157.213 0.548 10 0 ACAERN COCCC[C@](C)(C[NH3+])C(=O)[O-] 234635249 571837075 /nfs/dbraw/zinc/83/70/75/571837075.db2.gz VYHTVEDPHHGYGV-MRVPVSSYSA-N 0 0 175.228 0.463 10 0 ACAERN CCc1ccnn1-c1ncc(N)cn1 214558516 571837086 /nfs/dbraw/zinc/83/70/86/571837086.db2.gz AVXVMVYJAPCHSD-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC(=O)NC(=O)Nc1ccccn1 5260750 571837096 /nfs/dbraw/zinc/83/70/96/571837096.db2.gz SGJNAMQSYKEWMB-UHFFFAOYSA-N 0 0 179.179 0.750 10 0 ACAERN CCOC(=O)/C(C)=C/CO 38220226 571837105 /nfs/dbraw/zinc/83/71/05/571837105.db2.gz PLKAMKXQJQQXJV-GQCTYLIASA-N 0 0 144.170 0.488 10 0 ACAERN CCOC1=NC(C)=NC(=O)N=C(C)N1 334138560 571837181 /nfs/dbraw/zinc/83/71/81/571837181.db2.gz HALUTGOIINIGSM-UHFFFAOYSA-N 0 0 196.210 0.939 10 0 ACAERN Cc1cc(CNCC[NH3+])oc1C(=O)[O-] 235761426 571837196 /nfs/dbraw/zinc/83/71/96/571837196.db2.gz WNEGEJCHAHMKQU-UHFFFAOYSA-N 0 0 198.222 0.335 10 0 ACAERN CC1OCCO1 38212469 571837214 /nfs/dbraw/zinc/83/72/14/571837214.db2.gz CWDJXQHVFFBBLH-UHFFFAOYSA-N 0 0 87.098 0.193 10 0 ACAERN OC[C@@H]1C[C@H]2CCCN2O1 5185235 571837221 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234637652 571837954 /nfs/dbraw/zinc/83/79/54/571837954.db2.gz ZLSQJKMVENDVBU-SXJRXYEXSA-N 0 0 187.239 0.604 10 0 ACAERN O=C1O[C@@H]2CC=CC[C@H]2C[C@@H]1O 5327994 571837962 /nfs/dbraw/zinc/83/79/62/571837962.db2.gz GVZNYXJHAHYXMW-BIIVOSGPSA-N 0 0 168.192 0.629 10 0 ACAERN COC(=O)[C@H](C)N(C)[C@H]1CCOC1 252888846 571837983 /nfs/dbraw/zinc/83/79/83/571837983.db2.gz BMOIKLJGCJDBFH-YUMQZZPRSA-N 0 0 187.239 0.269 10 0 ACAERN CC(=O)N[C@@H](C)c1cn(C)cn1 205371633 571837986 /nfs/dbraw/zinc/83/79/86/571837986.db2.gz MHUBJGCWFGISIH-LURJTMIESA-N 0 0 167.212 0.617 10 0 ACAERN O=C1C[C@@H]2C[C@@H](CCC2=O)N1 38220284 571838275 /nfs/dbraw/zinc/83/82/75/571838275.db2.gz MLCQBYJGUZGONN-NTSWFWBYSA-N 0 0 153.181 0.244 10 0 ACAERN O[C@@H]1C=CC2CC1C2 5340731 571838050 /nfs/dbraw/zinc/83/80/50/571838050.db2.gz PNOQCFFXXDNXKF-KPGICGJXSA-N 0 0 110.156 0.943 10 0 ACAERN CC(C)[C@@H](O)CCCO 38250907 571839023 /nfs/dbraw/zinc/83/90/23/571839023.db2.gz ARBBSOILKXUDJE-ZETCQYMHSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@]1([C@H]([NH3+])C(=O)[O-])CC(Cl)=NO1 5371120 571838104 /nfs/dbraw/zinc/83/81/04/571838104.db2.gz REXIRPAHNALCFR-INEUFUBQSA-N 0 0 192.602 0.130 10 0 ACAERN CNc1nccnc1-c1nncn1C 687723328 571839089 /nfs/dbraw/zinc/83/90/89/571839089.db2.gz YMSRFQKDHYNWBY-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN COCC(=O)[C@@H](C)C(=O)OC 38220352 571838156 /nfs/dbraw/zinc/83/81/56/571838156.db2.gz OQJGCIUEWBVLGC-RXMQYKEDSA-N 0 0 160.169 0.011 10 0 ACAERN CC[C@H](C)OC(=O)[C@H](N)[C@H](C)O 252450110 571838211 /nfs/dbraw/zinc/83/82/11/571838211.db2.gz CUZIFCMQDSOACU-LYFYHCNISA-N 0 0 175.228 0.036 10 0 ACAERN CC(C)(SN=O)[C@@H]([NH3+])C(=O)[O-] 5357465 571838290 /nfs/dbraw/zinc/83/82/90/571838290.db2.gz QLPXHECKUSZTMH-VKHMYHEASA-N 0 0 178.213 0.592 10 0 ACAERN C[C@H](O)[C@@H]1C=C[C@H]2OC(=O)C=C[C@@H]2O1 38235109 571838298 /nfs/dbraw/zinc/83/82/98/571838298.db2.gz YMKWNRDVGOVSHY-XSPKLOCKSA-N 0 0 196.202 0.172 10 0 ACAERN C[C@H](O)[C@H](O)c1ccccc1O 38220443 571838331 /nfs/dbraw/zinc/83/83/31/571838331.db2.gz 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/nfs/dbraw/zinc/83/84/85/571838485.db2.gz REXIRPAHNALCFR-UJURSFKZSA-N 0 0 192.602 0.130 10 0 ACAERN CC(C)C1(C(C)C)C(=O)NC1=O 5359552 571838514 /nfs/dbraw/zinc/83/85/14/571838514.db2.gz YOZRHJBSUAWCNU-UHFFFAOYSA-N 0 0 169.224 0.941 10 0 ACAERN Cn1nnnc1C(=O)CC1CCC1 687897060 571838516 /nfs/dbraw/zinc/83/85/16/571838516.db2.gz ZSHORKWTMBCSOL-UHFFFAOYSA-N 0 0 180.211 0.583 10 0 ACAERN OCc1ccn2c1CCC2 5368638 571838543 /nfs/dbraw/zinc/83/85/43/571838543.db2.gz DPOGOYOVPDMVBA-UHFFFAOYSA-N 0 0 137.182 0.927 10 0 ACAERN O=C1O[C@@H]2CC=CC[C@@H]2C[C@@H]1O 5327996 571838554 /nfs/dbraw/zinc/83/85/54/571838554.db2.gz GVZNYXJHAHYXMW-GJMOJQLCSA-N 0 0 168.192 0.629 10 0 ACAERN CN(C)c1ccc([C@H](O)CO)cc1 5328609 571838648 /nfs/dbraw/zinc/83/86/48/571838648.db2.gz LVMUWXSRVYKJPA-SNVBAGLBSA-N 0 0 181.235 0.778 10 0 ACAERN OCC1CC2(C1)CC(CO)C2 5368655 571838653 /nfs/dbraw/zinc/83/86/53/571838653.db2.gz GVMMXAXVDLYFLO-UHFFFAOYSA-N 0 0 156.225 0.777 10 0 in-vitro ACAERN CCOC(=O)/C=C(/C)CO 5369689 571838655 /nfs/dbraw/zinc/83/86/55/571838655.db2.gz GJPOQWCBISWQSP-XQRVVYSFSA-N 0 0 144.170 0.488 10 0 ACAERN C[C@@]1([C@@H]([NH3+])C(=O)[O-])CC(Cl)=NO1 5371126 571838669 /nfs/dbraw/zinc/83/86/69/571838669.db2.gz REXIRPAHNALCFR-NJGYIYPDSA-N 0 0 192.602 0.130 10 0 ACAERN C[C@@H](O)CC1(C)OCCO1 38250979 571838683 /nfs/dbraw/zinc/83/86/83/571838683.db2.gz OTOVOXHPORNQEL-ZCFIWIBFSA-N 0 0 146.186 0.520 10 0 ACAERN CC[C@H]1CNC(=O)[C@H]1[C@@H](C)O 38251057 571838702 /nfs/dbraw/zinc/83/87/02/571838702.db2.gz FZKPXWUTFBTPHL-VQVTYTSYSA-N 0 0 157.213 0.139 10 0 ACAERN C[C@@H](F)C[C@H]([NH3+])C(=O)[O-] 38265245 571838718 /nfs/dbraw/zinc/83/87/18/571838718.db2.gz AVNQVRHGGLKNMK-DMTCNVIQSA-N 0 0 135.138 0.146 10 0 ACAERN O=C1OCCCN2CCCC[C@H]12 38251234 571838722 /nfs/dbraw/zinc/83/87/22/571838722.db2.gz HFNYNBLGCAUVGL-MRVPVSSYSA-N 0 0 169.224 0.788 10 0 ACAERN C[C@@H]1CC[C@H](O)[C@H](CCO)O1 38258394 571838730 /nfs/dbraw/zinc/83/87/30/571838730.db2.gz FTPRNYQFLWYRFK-CSMHCCOUSA-N 0 0 160.213 0.297 10 0 ACAERN CCCCN(CNC(C)=O)N=O 5352434 571838759 /nfs/dbraw/zinc/83/87/59/571838759.db2.gz JCPKHEANEFEVNT-UHFFFAOYSA-N 0 0 173.216 0.864 10 0 ACAERN CN(C)c1ccc([C@@H](O)CO)cc1 5328673 571838764 /nfs/dbraw/zinc/83/87/64/571838764.db2.gz LVMUWXSRVYKJPA-JTQLQIEISA-N 0 0 181.235 0.778 10 0 ACAERN COC1CC(CC(=O)[O-])([NH+](C)C)C1 234637603 571838788 /nfs/dbraw/zinc/83/87/88/571838788.db2.gz LGVGGNDOQGXJSI-UHFFFAOYSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H](O)n1nnc2ccccc21 5369148 571838823 /nfs/dbraw/zinc/83/88/23/571838823.db2.gz HRHJFQXIROSQRB-LURJTMIESA-N 0 0 163.180 0.942 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](C2CC2)C[NH2+]1 113308446 571838844 /nfs/dbraw/zinc/83/88/44/571838844.db2.gz XAFJPNOLIKPNRY-RNFRBKRXSA-N 0 0 155.197 0.459 10 0 ACAERN [NH3+][C@H](CCOC(F)F)C(=O)[O-] 113306732 571841283 /nfs/dbraw/zinc/84/12/83/571841283.db2.gz XUUBZRQRNRDACC-GSVOUGTGSA-N 0 0 169.127 0.028 10 0 ACAERN NNCC(=O)OCc1ccccc1 38276430 571838866 /nfs/dbraw/zinc/83/88/66/571838866.db2.gz PVHDUMMFQSVHKQ-UHFFFAOYSA-N 0 0 180.207 0.193 10 0 ACAERN CC[C@@H](C)C[C@@H](O)CO 38275699 571838914 /nfs/dbraw/zinc/83/89/14/571838914.db2.gz IMHLMIRSHNHXBC-RNFRBKRXSA-N 0 0 132.203 0.776 10 0 ACAERN NN1C(=O)NC2(CCCCCC2)C1=O 38251759 571838960 /nfs/dbraw/zinc/83/89/60/571838960.db2.gz PFSSBDBZAUMFFW-UHFFFAOYSA-N 0 0 197.238 0.505 10 0 ACAERN CC1=CCC[C@H](O)[C@]1(C)O 38258354 571838964 /nfs/dbraw/zinc/83/89/64/571838964.db2.gz KWVFKNQQAVUIJT-JGVFFNPUSA-N 0 0 142.198 0.838 10 0 ACAERN O=CC(=O)Cc1ccc(O)cc1 38265610 571838984 /nfs/dbraw/zinc/83/89/84/571838984.db2.gz ODMCZZDENNTRNI-UHFFFAOYSA-N 0 0 164.160 0.703 10 0 ACAERN CC[C@@H](O)[C@H](O)c1ccn(C)n1 233903685 571839005 /nfs/dbraw/zinc/83/90/05/571839005.db2.gz BZPWFNCETXNDQW-HTQZYQBOSA-N 0 0 170.212 0.224 10 0 ACAERN CO[C@@H]1C[C@H](O)[C@@]2(CCC[C@@H]2O)O1 38258577 571839019 /nfs/dbraw/zinc/83/90/19/571839019.db2.gz RQYRTGCHXXWZQQ-JBDRJPRFSA-N 0 0 188.223 0.024 10 0 ACAERN C[C@@]12C[C@@H]1CNC2=O 38281913 571839033 /nfs/dbraw/zinc/83/90/33/571839033.db2.gz 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38246879 571839902 /nfs/dbraw/zinc/83/99/02/571839902.db2.gz RQZCAGMWGMSCEM-UHFFFAOYSA-N 0 0 184.586 0.499 10 0 ACAERN Nc1nc(Cl)nc2c(N)ncnc12 5543658 571841757 /nfs/dbraw/zinc/84/17/57/571841757.db2.gz APPWIIPTZNUJBU-UHFFFAOYSA-N 0 0 196.601 0.238 10 0 ACAERN CCC1(CC)CNC1=O 5509217 571839951 /nfs/dbraw/zinc/83/99/51/571839951.db2.gz XHMUOLXEAFNULF-UHFFFAOYSA-N 0 0 127.187 0.923 10 0 ACAERN CC[C@@H]1[NH2+]CCO[P@@]1(=O)[O-] 38265636 571839955 /nfs/dbraw/zinc/83/99/55/571839955.db2.gz NLEIPQGFXTVNRE-RXMQYKEDSA-N 0 0 165.129 0.528 10 0 ACAERN CC[C@@H](O)[C@H](O)c1cnn(C)c1 233903791 571839979 /nfs/dbraw/zinc/83/99/79/571839979.db2.gz COCOSHSHGVSRHS-HTQZYQBOSA-N 0 0 170.212 0.224 10 0 ACAERN OC/C=C\[C@@H]1CCCO1 258292076 571839982 /nfs/dbraw/zinc/83/99/82/571839982.db2.gz TZOSSRBYEIGBON-BYXPXVBTSA-N 0 0 128.171 0.714 10 0 ACAERN CN[C@@H](CCOC)C(F)F 687803470 571839983 /nfs/dbraw/zinc/83/99/83/571839983.db2.gz VPXPAZLFUPRRNF-YFKPBYRVSA-N 0 0 153.172 0.876 10 0 ACAERN CCC1OCC(O)CO1 38258337 571839989 /nfs/dbraw/zinc/83/99/89/571839989.db2.gz YVNCJCSIDJAGMD-UHFFFAOYSA-N 0 0 132.159 0.130 10 0 ACAERN CC[C@@H](O)/C=C/[C@H](C)O 38292350 571841764 /nfs/dbraw/zinc/84/17/64/571841764.db2.gz RPBPQOXNRBZRIJ-LYNIJRAASA-N 0 0 130.187 0.694 10 0 ACAERN CNC(=O)Oc1cccc(NC=O)c1 5605280 571841765 /nfs/dbraw/zinc/84/17/65/571841765.db2.gz AGHKJXFONNCJLA-UHFFFAOYSA-N 0 0 194.190 0.973 10 0 ACAERN O=C[C@H]1[C@@H]2CC[C@H]1C1(C2)OCCO1 38266150 571840033 /nfs/dbraw/zinc/84/00/33/571840033.db2.gz KISJZPHCISANIK-HRDYMLBCSA-N 0 0 182.219 0.975 10 0 ACAERN CCOC(=O)/C=C1/CC[C@H](O)[C@H](C)N1 38251792 571840041 /nfs/dbraw/zinc/84/00/41/571840041.db2.gz CJIOBQNPZOWQAO-BAHSTFSOSA-N 0 0 199.250 0.566 10 0 ACAERN C[C@@]1(O)CCCC1=O 38250872 571840049 /nfs/dbraw/zinc/84/00/49/571840049.db2.gz DIPSWNUPSRRWEH-ZCFIWIBFSA-N 0 0 114.144 0.490 10 0 ACAERN CC[C@@H]1COC[C@H]1[C@H]1CC(=O)NC1=O 710981304 571840065 /nfs/dbraw/zinc/84/00/65/571840065.db2.gz GYQMXDYWYTYORD-BWZBUEFSSA-N 0 0 197.234 0.322 10 0 ACAERN 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/nfs/dbraw/zinc/84/22/18/571842218.db2.gz JGHLRTVOJGMQOJ-WDSKDSINSA-N 0 0 179.156 0.903 10 0 ACAERN C[C@H](Cn1ncccc1=O)C(N)=S 28109853 571842225 /nfs/dbraw/zinc/84/22/25/571842225.db2.gz BVBHLUPLDQQCEO-ZCFIWIBFSA-N 0 0 197.263 0.166 10 0 ACAERN C=COCCNC(=S)NC 5566407 571842230 /nfs/dbraw/zinc/84/22/30/571842230.db2.gz JKCIXOKJBHHMRK-UHFFFAOYSA-N 0 0 160.242 0.240 10 0 ACAERN CC(=O)CCC1C=CC(=O)O1 5601941 571842279 /nfs/dbraw/zinc/84/22/79/571842279.db2.gz ZRUQGLVWXCRKNO-ZETCQYMHSA-N 0 0 154.165 0.837 10 0 ACAERN COC1=NON=C(C)C=C1N 5501478 571842291 /nfs/dbraw/zinc/84/22/91/571842291.db2.gz QWOLXKGRNXJAFE-UHFFFAOYSA-N 0 0 155.157 0.195 10 0 ACAERN COC(OC)[C@@H](C)NC(C)=O 38282216 571842292 /nfs/dbraw/zinc/84/22/92/571842292.db2.gz BHSPHIKVTHBQCA-RXMQYKEDSA-N 0 0 161.201 0.130 10 0 ACAERN CSCCC(=O)N[C@H](C)C(C)=O 84889254 571842306 /nfs/dbraw/zinc/84/23/06/571842306.db2.gz QPSOELLEJNGRCU-ZCFIWIBFSA-N 0 0 189.280 0.833 10 0 ACAERN Cc1[nH]oc(=O)c1CCO 5497773 571842347 /nfs/dbraw/zinc/84/23/47/571842347.db2.gz OCGZXLGKKUEBPU-UHFFFAOYSA-N 0 0 143.142 0.223 10 0 ACAERN O=C1CCC[C@H]2CC(O)=C12 38301412 571842351 /nfs/dbraw/zinc/84/23/51/571842351.db2.gz SKAMJBANGNRFPP-XNCJUZBTSA-N 0 0 138.166 0.945 10 0 ACAERN C[C@]12CCC(=O)[C@](C)(CO1)O2 38301496 571842428 /nfs/dbraw/zinc/84/24/28/571842428.db2.gz JWAHHYLTTZIEDR-YUMQZZPRSA-N 0 0 156.181 0.871 10 0 ACAERN CN(C)C(=O)C(=O)c1ccccc1N 38293026 571842433 /nfs/dbraw/zinc/84/24/33/571842433.db2.gz AHFKBPOTKWHWHM-UHFFFAOYSA-N 0 0 192.218 0.540 10 0 ACAERN CO[C@H]1C=C(C)[C@@H](O)[C@H](C)O1 38292546 571842458 /nfs/dbraw/zinc/84/24/58/571842458.db2.gz KZYDHBMLFIGBGY-XLPZGREQSA-N 0 0 158.197 0.685 10 0 ACAERN CC(C)[N@H+](C)C[C@@H](O)CCC(=O)[O-] 258979214 571842463 /nfs/dbraw/zinc/84/24/63/571842463.db2.gz LWNQENUHHURDEM-QMMMGPOBSA-N 0 0 189.255 0.552 10 0 ACAERN CCSC(=O)NCCCO 38282239 571842530 /nfs/dbraw/zinc/84/25/30/571842530.db2.gz ZWVOQGACZBVKDZ-UHFFFAOYSA-N 0 0 163.242 0.832 10 0 ACAERN CO[C@@]1(C)OCC(=O)O[C@]1(C)OC 38301802 571842556 /nfs/dbraw/zinc/84/25/56/571842556.db2.gz JGTHYIWENNOLMX-YUMQZZPRSA-N 0 0 190.195 0.285 10 0 ACAERN CC1=C(C)[C@H](C(N)=O)COC1 38337384 571845276 /nfs/dbraw/zinc/84/52/76/571845276.db2.gz FFXPLNDEXJMBKR-SSDOTTSWSA-N 0 0 155.197 0.455 10 0 ACAERN Cc1c(C=O)ncn1-c1ncccn1 38301767 571842634 /nfs/dbraw/zinc/84/26/34/571842634.db2.gz HUYWIDDTFYKXKM-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN CN1CCC(=O)c2cc[nH]c2C1=O 38292742 571842655 /nfs/dbraw/zinc/84/26/55/571842655.db2.gz GVLAPXCEGZFQBK-UHFFFAOYSA-N 0 0 178.191 0.673 10 0 ACAERN CC[C@H](O)/C=C/[C@@H](C)O 38292347 571842693 /nfs/dbraw/zinc/84/26/93/571842693.db2.gz RPBPQOXNRBZRIJ-ZVCMNORXSA-N 0 0 130.187 0.694 10 0 ACAERN CC(C)C[C@@H](O)[C@H](C)C(N)=O 38292550 571842713 /nfs/dbraw/zinc/84/27/13/571842713.db2.gz JWQYFKKQCAFXEI-NKWVEPMBSA-N 0 0 159.229 0.515 10 0 ACAERN Nc1nc2ncnc-2c2[nH]ccn12 38301646 571842718 /nfs/dbraw/zinc/84/27/18/571842718.db2.gz ROPMUBAWZLJLRD-UHFFFAOYSA-N 0 0 174.167 0.188 10 0 ACAERN CC(C)C(n1cncn1)n1cncn1 5632760 571842722 /nfs/dbraw/zinc/84/27/22/571842722.db2.gz IOIDIZGWIFIGLW-UHFFFAOYSA-N 0 0 192.226 0.573 10 0 ACAERN CN(C=O)C[C@@H]1CCCC(=O)C1 38282312 571842726 /nfs/dbraw/zinc/84/27/26/571842726.db2.gz KRCKOOIDYDAAHX-MRVPVSSYSA-N 0 0 169.224 0.834 10 0 ACAERN CC[C@@H](C)Nc1cc(=O)c1=O 38312203 571842737 /nfs/dbraw/zinc/84/27/37/571842737.db2.gz PJJNNDKQBGBPNC-RXMQYKEDSA-N 0 0 153.181 0.493 10 0 ACAERN COC1CC(NC(=O)CC(C)=O)C1 234644876 571842738 /nfs/dbraw/zinc/84/27/38/571842738.db2.gz XBDQGBDWKACIKS-UHFFFAOYSA-N 0 0 185.223 0.259 10 0 ACAERN C[C@]1(O)C=CC(=O)N2CCC[C@H]21 38350349 571845285 /nfs/dbraw/zinc/84/52/85/571845285.db2.gz VOASLGSTKWGRGO-CBAPKCEASA-N 0 0 167.208 0.298 10 0 ACAERN O=C1[C@H]2CCC[C@H]2N1Cc1ncno1 687803552 571845287 /nfs/dbraw/zinc/84/52/87/571845287.db2.gz NOAFAZKRJLTZMD-NKWVEPMBSA-N 0 0 193.206 0.581 10 0 ACAERN COCC[NH2+]CC[C@@H](C)C(=O)[O-] 258742558 571842853 /nfs/dbraw/zinc/84/28/53/571842853.db2.gz 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/nfs/dbraw/zinc/84/29/56/571842956.db2.gz HINJTDBZBXBYRN-UHFFFAOYSA-N 0 0 194.234 0.465 10 0 ACAERN CC[C@@]1(C(C)=O)CO1 5651643 571842980 /nfs/dbraw/zinc/84/29/80/571842980.db2.gz KDDYKILYQBLCJL-LURJTMIESA-N 0 0 114.144 0.754 10 0 ACAERN COC(=O)[C@@]12C[C@@H]1CCCC2=O 38338482 571843000 /nfs/dbraw/zinc/84/30/00/571843000.db2.gz WBTOAMPVNXAQPA-RCOVLWMOSA-N 0 0 168.192 0.919 10 0 ACAERN CC[C@H](O)C[C@H](O)CC(=O)OC 143843456 571843105 /nfs/dbraw/zinc/84/31/05/571843105.db2.gz VYTIPBMEFQSUFP-BQBZGAKWSA-N 0 0 176.212 0.071 10 0 ACAERN COC(=O)[C@H](O)C1CN=C(C)S1 725562633 571843175 /nfs/dbraw/zinc/84/31/75/571843175.db2.gz KSMWMZHJMFKKMF-ZCFIWIBFSA-N 0 0 188.228 0.217 10 0 ACAERN C[C@@H]1CC(=O)Nc2nc(N)nc(N)c21 38325178 571843242 /nfs/dbraw/zinc/84/32/42/571843242.db2.gz HSCSKTRJBBOECM-GSVOUGTGSA-N 0 0 193.210 0.087 10 0 ACAERN COc1cccc(=O)c(O)c1 5734058 571845310 /nfs/dbraw/zinc/84/53/10/571845310.db2.gz LCPIUODQEAEATK-UHFFFAOYSA-N 0 0 152.149 0.761 10 0 ACAERN CC[C@H](C)CC(=O)c1nnnn1C 687849571 571843258 /nfs/dbraw/zinc/84/32/58/571843258.db2.gz KUCYKEZIGWPUMZ-LURJTMIESA-N 0 0 182.227 0.829 10 0 ACAERN COCC(=O)[C@@H]1CC(F)(F)CN1 713078536 571843267 /nfs/dbraw/zinc/84/32/67/571843267.db2.gz NXUKVNIURABTKK-YFKPBYRVSA-N 0 0 179.166 0.199 10 0 ACAERN CC[C@H](CO)N1CSCC1=O 5666109 571843302 /nfs/dbraw/zinc/84/33/02/571843302.db2.gz OMZAIHNWFBVYTA-ZCFIWIBFSA-N 0 0 175.253 0.290 10 0 ACAERN COC[C@H](C)[C@@]1(O)CCCOC1 70017301 571843322 /nfs/dbraw/zinc/84/33/22/571843322.db2.gz MDLXVXWUFWCZNV-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN CC[C@@H]1C[C@@H]1C(=O)c1nnnn1C 687852232 571843326 /nfs/dbraw/zinc/84/33/26/571843326.db2.gz YJBIOQGALKLHPK-RITPCOANSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@@](N)(C(N)=O)C(F)(F)Cl 38350406 571843335 /nfs/dbraw/zinc/84/33/35/571843335.db2.gz ILPYAHAVYKOLOD-GSVOUGTGSA-N 0 0 172.562 0.021 10 0 ACAERN Cc1ccc(N)c2nc(N)nc(N)c12 5728558 571843337 /nfs/dbraw/zinc/84/33/37/571843337.db2.gz MTKIGXMPCQDPOV-UHFFFAOYSA-N 0 0 189.222 0.685 10 0 ACAERN CCC(=O)[C@@H](C)C(=O)N(C)C 38362966 571843371 /nfs/dbraw/zinc/84/33/71/571843371.db2.gz QMZAQINHGRTFAB-ZCFIWIBFSA-N 0 0 157.213 0.690 10 0 ACAERN CCc1cnc2nc(CNC)nn2c1 214642272 571843382 /nfs/dbraw/zinc/84/33/82/571843382.db2.gz LYZQGPHEUDIZHK-UHFFFAOYSA-N 0 0 191.238 0.406 10 0 ACAERN CC[C@H]1C[C@@H]1C(=O)c1nnnn1C 687852235 571843394 /nfs/dbraw/zinc/84/33/94/571843394.db2.gz YJBIOQGALKLHPK-WDSKDSINSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@H]1C[C@@H]1CC(N)=O 38337325 571843395 /nfs/dbraw/zinc/84/33/95/571843395.db2.gz PRVFNLNOTDDZIC-CRCLSJGQSA-N 0 0 113.160 0.518 10 0 ACAERN COC(=O)/C=C/[C@@H]1C[C@@H]1CCO 143847077 571843400 /nfs/dbraw/zinc/84/34/00/571843400.db2.gz FKKMEDLOSVGOMB-TZIBCRCASA-N 0 0 170.208 0.734 10 0 ACAERN O=CO[C@H]1Cc2ccccc2C1=O 38338587 571843401 /nfs/dbraw/zinc/84/34/01/571843401.db2.gz CIYLYMMWHACLKF-VIFPVBQESA-N 0 0 176.171 0.967 10 0 ACAERN Nc1c2c(nc3ncnn13)CCCC2 38338810 571843425 /nfs/dbraw/zinc/84/34/25/571843425.db2.gz MVBJNYFLTQSZRD-UHFFFAOYSA-N 0 0 189.222 0.585 10 0 ACAERN CCC(=O)[C@H](C)C(=O)N(C)C 38362968 571843430 /nfs/dbraw/zinc/84/34/30/571843430.db2.gz QMZAQINHGRTFAB-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN CCOC(=O)[C@@H](CC)c1nnnn1C 687852108 571843436 /nfs/dbraw/zinc/84/34/36/571843436.db2.gz OZODNBHQPRKPTH-LURJTMIESA-N 0 0 198.226 0.267 10 0 ACAERN CC1=CC(C)(C)Nc2nccc(=O)n21 5701386 571843497 /nfs/dbraw/zinc/84/34/97/571843497.db2.gz XFBRNPDUKVFPEB-UHFFFAOYSA-N 0 0 191.234 0.984 10 0 ACAERN C[C@@]12CC[C@H](O)[C@@H]1[C@H](O)C2 38362861 571843504 /nfs/dbraw/zinc/84/35/04/571843504.db2.gz HYTQYDDHWBSBBW-OSMVPFSASA-N 0 0 142.198 0.528 10 0 ACAERN CC[C@@H](CO)N1CSCC1=O 5662916 571843572 /nfs/dbraw/zinc/84/35/72/571843572.db2.gz OMZAIHNWFBVYTA-LURJTMIESA-N 0 0 175.253 0.290 10 0 ACAERN O=C1[C@@H]2CCC[C@@H]2N1Cc1ncno1 687803554 571843587 /nfs/dbraw/zinc/84/35/87/571843587.db2.gz NOAFAZKRJLTZMD-RQJHMYQMSA-N 0 0 193.206 0.581 10 0 ACAERN CNc1nccnc1-c1cnn(C)n1 687803649 571843649 /nfs/dbraw/zinc/84/36/49/571843649.db2.gz TVGKDZKANRPFCO-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN CC(C)[C@H](O)[C@@H](C)C(=O)N(C)C 38338544 571843665 /nfs/dbraw/zinc/84/36/65/571843665.db2.gz ALTMXZJCFLFYJK-SFYZADRCSA-N 0 0 173.256 0.728 10 0 ACAERN COC(=O)C=C1NCCc2occc21 38523653 571848059 /nfs/dbraw/zinc/84/80/59/571848059.db2.gz JWYGTVBIJIRLRT-VURMDHGXSA-N 0 0 193.202 0.939 10 0 ACAERN COC[C@@H](C)[C@@]1(O)CCCOC1 70017304 571843680 /nfs/dbraw/zinc/84/36/80/571843680.db2.gz MDLXVXWUFWCZNV-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN C[C@H](O)CCCC1OCCO1 38338416 571843681 /nfs/dbraw/zinc/84/36/81/571843681.db2.gz ILDMMWXFHOHFSA-ZETCQYMHSA-N 0 0 160.213 0.910 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1cncc(=NN)[nH]1 233916102 571843701 /nfs/dbraw/zinc/84/37/01/571843701.db2.gz NODBYMRWLUAEBY-RNFRBKRXSA-N 0 0 193.254 0.973 10 0 ACAERN CC[C@@](C)(C[NH3+])O[C@H](C)C(=O)[O-] 84902718 571848385 /nfs/dbraw/zinc/84/83/85/571848385.db2.gz ITNOMGFOJPMXNK-SVRRBLITSA-N 0 0 175.228 0.604 10 0 ACAERN CC(=O)OC[C@H]1CCC[C@H]1O 38362987 571843736 /nfs/dbraw/zinc/84/37/36/571843736.db2.gz HULBTCMOWLOCCK-HTQZYQBOSA-N 0 0 158.197 0.711 10 0 ACAERN CSCCC(=O)c1nnnn1C 687852137 571843742 /nfs/dbraw/zinc/84/37/42/571843742.db2.gz XPZPBFCDMDSFKM-UHFFFAOYSA-N 0 0 186.240 0.146 10 0 ACAERN CC/C=C\[C@H]([NH3+])C(=O)[O-] 38324749 571843752 /nfs/dbraw/zinc/84/37/52/571843752.db2.gz PHZSLKCUQGGIPE-XUELKZDXSA-N 0 0 129.159 0.365 10 0 ACAERN COC(=O)C[C@@H](O)C(F)(F)F 38350393 571843780 /nfs/dbraw/zinc/84/37/80/571843780.db2.gz IVKZPQOCSMXMNI-GSVOUGTGSA-N 0 0 172.102 0.473 10 0 ACAERN COc1occ2c1C(=O)OC2 28383794 571843787 /nfs/dbraw/zinc/84/37/87/571843787.db2.gz GJYCNFUPGYNMED-UHFFFAOYSA-N 0 0 154.121 0.959 10 0 ACAERN CC1=N[C@H](C)[C@](C)(C(N)=O)O1 38338392 571843811 /nfs/dbraw/zinc/84/38/11/571843811.db2.gz MZXBLXVKCRBFHD-CLZZGJSISA-N 0 0 156.185 0.068 10 0 ACAERN C[C@@H]1COC[C@@H](C)O1 5735810 571843825 /nfs/dbraw/zinc/84/38/25/571843825.db2.gz JZUPYBRYQINNRE-PHDIDXHHSA-N 0 0 116.160 0.810 10 0 in-vitro ACAERN NCc1onc2c1[C@@H](O)CC2 28378992 571843832 /nfs/dbraw/zinc/84/38/32/571843832.db2.gz BVAOLEYLOWAUCH-YFKPBYRVSA-N 0 0 154.169 0.113 10 0 ACAERN CC1(C)O[C@H]2C=C[C@@H](O)[C@H]2O1 38362951 571843835 /nfs/dbraw/zinc/84/38/35/571843835.db2.gz FXOFSGSXPYHEMV-DSYKOEDSSA-N 0 0 156.181 0.437 10 0 ACAERN CC[C@H]1C[C@H]1C(=O)c1nnnn1C 687852226 571843840 /nfs/dbraw/zinc/84/38/40/571843840.db2.gz YJBIOQGALKLHPK-NTSWFWBYSA-N 0 0 180.211 0.439 10 0 ACAERN COCO[C@@H](C)/C=C/CO 38362878 571843851 /nfs/dbraw/zinc/84/38/51/571843851.db2.gz ADBWZCUWIYRQJQ-SDLBARTOSA-N 0 0 146.186 0.544 10 0 ACAERN O=C1CCC[C@]2(CCCC[C@H]2O)N1 38325071 571843860 /nfs/dbraw/zinc/84/38/60/571843860.db2.gz ICMKFGXQGCDIQA-SCZZXKLOSA-N 0 0 183.251 0.960 10 0 ACAERN CC[C@@H]1OCC[C@H]1CNC(N)=S 233913451 571843897 /nfs/dbraw/zinc/84/38/97/571843897.db2.gz VCBLZSVZCULGBO-BQBZGAKWSA-N 0 0 188.296 0.635 10 0 ACAERN COC(=O)[C@@H](c1nnnn1C)C(C)C 687848838 571844007 /nfs/dbraw/zinc/84/40/07/571844007.db2.gz CRGNMDHBIBTEQR-ZCFIWIBFSA-N 0 0 198.226 0.123 10 0 ACAERN CCC(=O)C[C@@H](C)O 38350023 571844015 /nfs/dbraw/zinc/84/40/15/571844015.db2.gz XHYXKWWFNRBCGE-RXMQYKEDSA-N 0 0 116.160 0.736 10 0 ACAERN CC(=O)OC[C@@H]1CCC[C@@H]1O 38362983 571844032 /nfs/dbraw/zinc/84/40/32/571844032.db2.gz HULBTCMOWLOCCK-YUMQZZPRSA-N 0 0 158.197 0.711 10 0 ACAERN CC(C)N1C(=O)[C@H]2CC=C[C@@H]1[C@H]2O 38350479 571844067 /nfs/dbraw/zinc/84/40/67/571844067.db2.gz MIEVQVJWKFPRQH-YIZRAAEISA-N 0 0 181.235 0.543 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)c1nnnn1C 687852231 571844090 /nfs/dbraw/zinc/84/40/90/571844090.db2.gz YJBIOQGALKLHPK-PHDIDXHHSA-N 0 0 180.211 0.439 10 0 ACAERN CC1(C)OC(=O)C=C(CCCO)O1 38338766 571844101 /nfs/dbraw/zinc/84/41/01/571844101.db2.gz DKUQCYVZCKNFBQ-UHFFFAOYSA-N 0 0 186.207 0.952 10 0 ACAERN C[C@H]1CC(=O)Nc2nc(N)nc(N)c21 38325179 571844142 /nfs/dbraw/zinc/84/41/42/571844142.db2.gz HSCSKTRJBBOECM-VKHMYHEASA-N 0 0 193.210 0.087 10 0 ACAERN CCn1cc([C@@H]2NC(=O)N=C2N)cn1 234221803 571844154 /nfs/dbraw/zinc/84/41/54/571844154.db2.gz WTDPBXORRZGCAU-LURJTMIESA-N 0 0 193.210 0.025 10 0 ACAERN CC(=O)C1([C@H](C)O)CC1 38324746 571844194 /nfs/dbraw/zinc/84/41/94/571844194.db2.gz PYHOFFOSHXRAKE-YFKPBYRVSA-N 0 0 128.171 0.736 10 0 ACAERN CN(C#N)N=O 5688655 571844213 /nfs/dbraw/zinc/84/42/13/571844213.db2.gz DHOYZNRIPLSCPT-UHFFFAOYSA-N 0 0 85.066 0.081 10 0 ACAERN CC1=C(CC(N)=O)CCOC1 38337388 571844231 /nfs/dbraw/zinc/84/42/31/571844231.db2.gz QKQZZWJSPMTQPM-UHFFFAOYSA-N 0 0 155.197 0.599 10 0 ACAERN CC(=O)OC[C@@H]1CCC[C@H]1O 38362985 571844236 /nfs/dbraw/zinc/84/42/36/571844236.db2.gz HULBTCMOWLOCCK-JGVFFNPUSA-N 0 0 158.197 0.711 10 0 ACAERN O=C1C[C@@H]2C[C@H](C1)[C@H]1O[C@@H]21 38362840 571844241 /nfs/dbraw/zinc/84/42/41/571844241.db2.gz KYVLIVSXXOHYFT-FCPDCJRLSA-N 0 0 138.166 0.753 10 0 ACAERN O=C1C[C@H]2C[C@@H]1CC21OCCO1 38324921 571844279 /nfs/dbraw/zinc/84/42/79/571844279.db2.gz AHODDELHXDJTTC-RNFRBKRXSA-N 0 0 168.192 0.729 10 0 ACAERN C[C@]1(O)CCCC[C@@H]1CO 38350132 571844311 /nfs/dbraw/zinc/84/43/11/571844311.db2.gz LVCBTJWJFYDDLP-SFYZADRCSA-N 0 0 144.214 0.920 10 0 ACAERN S=C1NCN(c2ccccc2)CN1 5616836 571844338 /nfs/dbraw/zinc/84/43/38/571844338.db2.gz IXAJHPQMNKXJDI-UHFFFAOYSA-N 0 0 193.275 0.886 10 0 ACAERN C[C@H]1C[C@H]1CC(N)=O 38337327 571844343 /nfs/dbraw/zinc/84/43/43/571844343.db2.gz PRVFNLNOTDDZIC-WHFBIAKZSA-N 0 0 113.160 0.518 10 0 ACAERN CNc1ncc(-c2cn(C)nn2)cn1 687803620 571844347 /nfs/dbraw/zinc/84/43/47/571844347.db2.gz DGQXLXVPXLYOKY-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN c1nc(-c2ncon2)c2nc[nH]c2n1 38434571 571848248 /nfs/dbraw/zinc/84/82/48/571848248.db2.gz UCOQIFUQSUZEDE-UHFFFAOYSA-N 0 0 188.150 0.403 10 0 ACAERN O=c1[nH]ccc2cnccc12 206433398 571844358 /nfs/dbraw/zinc/84/43/58/571844358.db2.gz QDTFFYMMCWZRTA-SSDOTTSWSA-N 0 0 146.149 0.738 10 0 ACAERN Nc1ccnn(-c2ccccc2)c1=O 38350570 571844376 /nfs/dbraw/zinc/84/43/76/571844376.db2.gz PCEGXHCFCZOXCN-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN CC(=O)N(C)[C@H](CO)C(C)(C)C 259307812 571844381 /nfs/dbraw/zinc/84/43/81/571844381.db2.gz NPJWMPHDZFOVCE-MRVPVSSYSA-N 0 0 173.256 0.872 10 0 ACAERN C[C@@H]1C[C@H]1[C@@](C)(O)c1nnnn1C 687850477 571844406 /nfs/dbraw/zinc/84/44/06/571844406.db2.gz JYWQABUTXAJUTI-ATRFCDNQSA-N 0 0 182.227 0.074 10 0 ACAERN COc1cccc2c1NCCNC2=O 38350648 571844407 /nfs/dbraw/zinc/84/44/07/571844407.db2.gz DPCGNFCBACNVCA-UHFFFAOYSA-N 0 0 192.218 0.851 10 0 ACAERN C[C@@H]1C[C@@H]1CC(N)=O 38337324 571844499 /nfs/dbraw/zinc/84/44/99/571844499.db2.gz PRVFNLNOTDDZIC-RFZPGFLSSA-N 0 0 113.160 0.518 10 0 ACAERN CC[C@H](O)[C@H]1OC1(C)C 38338315 571844516 /nfs/dbraw/zinc/84/45/16/571844516.db2.gz NODVQQUNUCCZJD-NTSWFWBYSA-N 0 0 130.187 0.935 10 0 ACAERN CC(=O)CC1N=NC(=S)N1 5631730 571844520 /nfs/dbraw/zinc/84/45/20/571844520.db2.gz KGRJDDUNWFLILO-UHFFFAOYSA-N 0 0 157.198 0.225 10 0 ACAERN CC1=C(C)[C@@H](C(N)=O)COC1 38337386 571844522 /nfs/dbraw/zinc/84/45/22/571844522.db2.gz FFXPLNDEXJMBKR-ZETCQYMHSA-N 0 0 155.197 0.455 10 0 ACAERN CCn1cc([C@H](O)C(C)(C)O)cn1 234225743 571844529 /nfs/dbraw/zinc/84/45/29/571844529.db2.gz YDEZDFJYKCYCPA-QMMMGPOBSA-N 0 0 184.239 0.707 10 0 ACAERN CC[C@@H](C)CC(=O)c1nnnn1C 687849577 571844530 /nfs/dbraw/zinc/84/45/30/571844530.db2.gz KUCYKEZIGWPUMZ-ZCFIWIBFSA-N 0 0 182.227 0.829 10 0 ACAERN CCOC(=O)[C@H](CC)c1nnnn1C 687852112 571844541 /nfs/dbraw/zinc/84/45/41/571844541.db2.gz OZODNBHQPRKPTH-ZCFIWIBFSA-N 0 0 198.226 0.267 10 0 ACAERN COC(=O)C=CNC1CC(OC)C1 234643165 571844561 /nfs/dbraw/zinc/84/45/61/571844561.db2.gz XCEXDAGHBRFKRB-ONEGZZNKSA-N 0 0 185.223 0.440 10 0 ACAERN COC(=O)[C@H](c1nnnn1C)C(C)C 687848834 571844600 /nfs/dbraw/zinc/84/46/00/571844600.db2.gz CRGNMDHBIBTEQR-LURJTMIESA-N 0 0 198.226 0.123 10 0 ACAERN CC(=O)C1([C@@H](C)O)CC1 38324747 571844615 /nfs/dbraw/zinc/84/46/15/571844615.db2.gz PYHOFFOSHXRAKE-RXMQYKEDSA-N 0 0 128.171 0.736 10 0 ACAERN COC[C@@H](C)CC(=O)c1nnnn1C 687852438 571844663 /nfs/dbraw/zinc/84/46/63/571844663.db2.gz YOWSRBKLCCVGON-LURJTMIESA-N 0 0 198.226 0.065 10 0 ACAERN C/C=C/[C@@H]1OC(=O)C[C@H]1O 38350109 571844669 /nfs/dbraw/zinc/84/46/69/571844669.db2.gz OOFWXAOTTXXRPM-QQTLEDFYSA-N 0 0 142.154 0.239 10 0 ACAERN O[C@H]1[C@H]2C[C@H](c3ccccc32)[C@H]1O 38338600 571844732 /nfs/dbraw/zinc/84/47/32/571844732.db2.gz KKBAQAHAWLUGNK-DTIDVZRVSA-N 0 0 176.215 0.993 10 0 ACAERN COC(=O)c1cccc(ON)c1 38312933 571844900 /nfs/dbraw/zinc/84/49/00/571844900.db2.gz BUSWKCUJQMQHPD-UHFFFAOYSA-N 0 0 167.164 0.726 10 0 ACAERN C[C@@H]1OCO[C@@H]2[C@@H](C)OCO[C@H]12 5732439 571844909 /nfs/dbraw/zinc/84/49/09/571844909.db2.gz HLGQVNXOXRSNBS-ULAWRXDQSA-N 0 0 174.196 0.509 10 0 ACAERN O=C1[C@H]2Cc3ccccc3[C@H]2N1CO 38312622 571844935 /nfs/dbraw/zinc/84/49/35/571844935.db2.gz FXKYPHNCNSJSPD-VHSXEESVSA-N 0 0 189.214 0.692 10 0 ACAERN CCOC(=O)C[C@]1(O)CCCOC1 70018151 571844939 /nfs/dbraw/zinc/84/49/39/571844939.db2.gz VUWQFNPIUFFQTJ-SECBINFHSA-N 0 0 188.223 0.481 10 0 ACAERN CO[C@H](CO)C[C@@H](OC)[C@@H](C)CO 143849000 571844961 /nfs/dbraw/zinc/84/49/61/571844961.db2.gz YJGSROWRYUMCDG-XHNCKOQMSA-N 0 0 192.255 0.027 10 0 ACAERN C[C@@H]1C[C@@H]1[C@](C)(O)c1nnnn1C 687850481 571844972 /nfs/dbraw/zinc/84/49/72/571844972.db2.gz JYWQABUTXAJUTI-CHKWXVPMSA-N 0 0 182.227 0.074 10 0 ACAERN CC(=O)Nc1nccc(=O)s1 38350371 571844980 /nfs/dbraw/zinc/84/49/80/571844980.db2.gz HNINGQRNOROEAL-UHFFFAOYSA-N 0 0 170.193 0.462 10 0 ACAERN OCCc1sccc1CO 38338407 571844987 /nfs/dbraw/zinc/84/49/87/571844987.db2.gz WHSYVKHZNTUALJ-UHFFFAOYSA-N 0 0 158.222 0.775 10 0 ACAERN CC[C@@H]1COC[C@@]1([NH2+]C1CC1)C(=O)[O-] 710989863 571844990 /nfs/dbraw/zinc/84/49/90/571844990.db2.gz QPIJDFVAHRHRPW-XCBNKYQSSA-N 0 0 199.250 0.618 10 0 ACAERN COC(C)(C)C(=O)Cc1cn(C)nn1 234644696 571845007 /nfs/dbraw/zinc/84/50/07/571845007.db2.gz LRKWZUSRJHUEID-UHFFFAOYSA-N 0 0 197.238 0.352 10 0 ACAERN COC[C@H](C)CC(=O)c1nnnn1C 687852440 571845018 /nfs/dbraw/zinc/84/50/18/571845018.db2.gz YOWSRBKLCCVGON-ZCFIWIBFSA-N 0 0 198.226 0.065 10 0 ACAERN O=C1CC[C@@H](O)[C@H]2CCCCN12 38338505 571845058 /nfs/dbraw/zinc/84/50/58/571845058.db2.gz YGJKGIZDAITOSS-HTQZYQBOSA-N 0 0 169.224 0.522 10 0 ACAERN CC1=C2C=CC=C2[C@@H]2C(=O)NC(=O)[C@H]12 38325692 571845068 /nfs/dbraw/zinc/84/50/68/571845068.db2.gz NRLVNGUPQKFJMU-BDAKNGLRSA-N 0 0 187.198 0.702 10 0 ACAERN C[C@@H]1C[C@H]1[C@](C)(O)c1nnnn1C 687850484 571845070 /nfs/dbraw/zinc/84/50/70/571845070.db2.gz JYWQABUTXAJUTI-JKMUOGBPSA-N 0 0 182.227 0.074 10 0 ACAERN CC[C@@H](OC)C1=NC(C)(C)C(=O)N1 233913959 571845081 /nfs/dbraw/zinc/84/50/81/571845081.db2.gz GTAMXOBVZQAUAH-ZCFIWIBFSA-N 0 0 184.239 0.718 10 0 ACAERN C/C=C/[C@H](O)CCO 5725476 571845110 /nfs/dbraw/zinc/84/51/10/571845110.db2.gz FQDAWMOREQTSAD-SZKDQXIBSA-N 0 0 116.160 0.306 10 0 ACAERN C[C@@H]1SCC[C@H]1[NH2+]CCC(=O)[O-] 235371440 571849191 /nfs/dbraw/zinc/84/91/91/571849191.db2.gz MVUDNXPWPFLXAB-NKWVEPMBSA-N 0 0 189.280 0.945 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H](C)O 5651080 571845141 /nfs/dbraw/zinc/84/51/41/571845141.db2.gz DGHQMSLDUXOQEO-RITPCOANSA-N 0 0 146.186 0.709 10 0 ACAERN CCn1cc([C@@H]2C[C@H]2CO)cn1 234221413 571845155 /nfs/dbraw/zinc/84/51/55/571845155.db2.gz SHFBWUDEJJQLMT-IONNQARKSA-N 0 0 166.224 0.999 10 0 ACAERN CC(C)CNc1cc(=O)c1=O 38324835 571845158 /nfs/dbraw/zinc/84/51/58/571845158.db2.gz PXHJGFHHWANXST-UHFFFAOYSA-N 0 0 153.181 0.351 10 0 ACAERN CCn1cc([C@@H]2C[C@@H]2CO)cn1 234220978 571845225 /nfs/dbraw/zinc/84/52/25/571845225.db2.gz SHFBWUDEJJQLMT-VXNVDRBHSA-N 0 0 166.224 0.999 10 0 ACAERN O=C1[C@@H]2CCC[C@H]2N1Cc1ncno1 687803553 571845227 /nfs/dbraw/zinc/84/52/27/571845227.db2.gz NOAFAZKRJLTZMD-RNFRBKRXSA-N 0 0 193.206 0.581 10 0 ACAERN CC(=O)N[C@@H]1Cc2ccccc2C1=O 5663145 571845328 /nfs/dbraw/zinc/84/53/28/571845328.db2.gz BEJSVSMVFQDPJS-SNVBAGLBSA-N 0 0 189.214 0.930 10 0 ACAERN CC[C@@H]1C[C@H]1[C@@H](O)c1nnnn1C 687849741 571845335 /nfs/dbraw/zinc/84/53/35/571845335.db2.gz GQOABSSFMMYWQI-FSDSQADBSA-N 0 0 182.227 0.290 10 0 ACAERN C[C@@H]1OCC[C@H]1C[NH2+]CCC(=O)[O-] 235365468 571845399 /nfs/dbraw/zinc/84/53/99/571845399.db2.gz XETYNTZPAFPLMQ-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 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0 191.234 0.536 10 0 ACAERN Nc1cc(N)c(C=O)c(N)c1 38386821 571847496 /nfs/dbraw/zinc/84/74/96/571847496.db2.gz LMULYWVYCTZZIH-UHFFFAOYSA-N 0 0 151.169 0.246 10 0 ACAERN Cc1cc2oc(N)cc(=O)n2n1 38433924 571847520 /nfs/dbraw/zinc/84/75/20/571847520.db2.gz QOAKGOLLCMKYJJ-UHFFFAOYSA-N 0 0 165.152 0.178 10 0 ACAERN Cn1nnnc1[C@H](O)C1(C)CCCC1 687852696 571847530 /nfs/dbraw/zinc/84/75/30/571847530.db2.gz RYINJFLMLCUFPY-ZETCQYMHSA-N 0 0 196.254 0.824 10 0 ACAERN CCC1(CC)C(=O)NC1=O 5819456 571847544 /nfs/dbraw/zinc/84/75/44/571847544.db2.gz OQYOLDLENQHHFM-UHFFFAOYSA-N 0 0 141.170 0.449 10 0 ACAERN CC[C@@H]1C(=O)O[C@]2(C)CCC(=O)N[C@H]12 38363550 571847561 /nfs/dbraw/zinc/84/75/61/571847561.db2.gz MTEQYFVBOYWMCC-SKWCMTHISA-N 0 0 197.234 0.607 10 0 ACAERN O=CNc1cc(N=O)ccc(O)c1=O 5784293 571847566 /nfs/dbraw/zinc/84/75/66/571847566.db2.gz XKWDFEMEVJCNTK-UHFFFAOYSA-N 0 0 194.146 0.719 10 0 ACAERN CC[C@@H](C)OC(=O)C(C)=O 38415767 571847577 /nfs/dbraw/zinc/84/75/77/571847577.db2.gz UJVRBNBXEWXTGT-RXMQYKEDSA-N 0 0 144.170 0.917 10 0 ACAERN OCCNc1nc(F)cc(F)n1 38392035 571847607 /nfs/dbraw/zinc/84/76/07/571847607.db2.gz UUEBVCQFEFYSOX-UHFFFAOYSA-N 0 0 175.138 0.159 10 0 ACAERN CC(C)Cc1nnc(NN)n1C 28531989 571847608 /nfs/dbraw/zinc/84/76/08/571847608.db2.gz MQWHYKNHQIOXIC-UHFFFAOYSA-N 0 0 169.232 0.299 10 0 ACAERN CC[C@]1(O)c2cocc2CO[C@@H]1O 38363362 571847618 /nfs/dbraw/zinc/84/76/18/571847618.db2.gz WZQLZDKOXDJUDW-IUCAKERBSA-N 0 0 184.191 0.726 10 0 ACAERN COC(=O)[C@H]1NCCc2oc(C)cc21 38416539 571847674 /nfs/dbraw/zinc/84/76/74/571847674.db2.gz LSZQTBIOPJKOAX-VIFPVBQESA-N 0 0 195.218 0.948 10 0 ACAERN [NH3+][C@@H]1C[C@H](C(=O)[O-])CC1=C(F)F 38434144 571847681 /nfs/dbraw/zinc/84/76/81/571847681.db2.gz CBSRETZPFOBWNG-NQXXGFSBSA-N 0 0 177.150 0.959 10 0 ACAERN C[C@H]1C[C@H](O)[C@H](C)O1 5752127 571847703 /nfs/dbraw/zinc/84/77/03/571847703.db2.gz PCMJRNYEMLQEJG-ZLUOBGJFSA-N 0 0 116.160 0.545 10 0 ACAERN CC[C@@]1(C)C(=O)N[C@@H]1OC(C)=O 38416033 571847707 /nfs/dbraw/zinc/84/77/07/571847707.db2.gz JWVXXZJBKRXLQH-SFYZADRCSA-N 0 0 171.196 0.422 10 0 ACAERN CC(C)[C@H]1OCC[C@H](CO)O1 28535715 571847714 /nfs/dbraw/zinc/84/77/14/571847714.db2.gz WHKWZBKBBUZVHH-SFYZADRCSA-N 0 0 160.213 0.766 10 0 ACAERN COC(=O)CCCc1cnn(C)c1 259610270 571847731 /nfs/dbraw/zinc/84/77/31/571847731.db2.gz DVWHTRDQDWAAAZ-UHFFFAOYSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@@H]1NC(=S)NC(=O)[C@@H]1C 206453398 571847792 /nfs/dbraw/zinc/84/77/92/571847792.db2.gz KPWPTLXGDPRHDS-DMTCNVIQSA-N 0 0 158.226 0.015 10 0 ACAERN CC[C@@](C)(C[NH3+])O[C@@H](C)C(=O)[O-] 84902714 571847798 /nfs/dbraw/zinc/84/77/98/571847798.db2.gz ITNOMGFOJPMXNK-XPUUQOCRSA-N 0 0 175.228 0.604 10 0 ACAERN CC1(C)NC(=O)N2CCCC(=O)C[C@H]21 5742261 571847929 /nfs/dbraw/zinc/84/79/29/571847929.db2.gz GEQSDCUTSKQMBI-QMMMGPOBSA-N 0 0 196.250 0.912 10 0 ACAERN CC1(C)OCC(C)(C)[C@@H](O)C1=O 5741567 571847935 /nfs/dbraw/zinc/84/79/35/571847935.db2.gz WVLAZWMSTYZPIT-LURJTMIESA-N 0 0 172.224 0.751 10 0 ACAERN Cc1ccnc2nc(N)[nH]c(=O)c12 38523248 571847992 /nfs/dbraw/zinc/84/79/92/571847992.db2.gz GXNIBHKPRODECX-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN CC12C3C(=O)C1C32C 5765987 571847993 /nfs/dbraw/zinc/84/79/93/571847993.db2.gz HGRDMNRSCRCMKX-UHFFFAOYSA-N 0 0 108.140 0.841 10 0 ACAERN COC1CC(NC(=O)CCCO)C1 234645824 571848020 /nfs/dbraw/zinc/84/80/20/571848020.db2.gz ZARAJSAUCONELT-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN COC[C@H]1CCN(/C=C\C(=O)OC)C1 211612424 571848025 /nfs/dbraw/zinc/84/80/25/571848025.db2.gz MDLVLIPBMIREGC-RNEXMXFGSA-N 0 0 199.250 0.641 10 0 ACAERN CC(C)[C@@H]1OCC[C@H](CO)O1 28535712 571848078 /nfs/dbraw/zinc/84/80/78/571848078.db2.gz WHKWZBKBBUZVHH-HTQZYQBOSA-N 0 0 160.213 0.766 10 0 ACAERN CCc1c2n(c(=O)[nH]c1=O)CCS2 38523781 571848164 /nfs/dbraw/zinc/84/81/64/571848164.db2.gz JCVMYRPERYPINH-UHFFFAOYSA-N 0 0 198.247 0.205 10 0 ACAERN C=COCCCNC(=O)N(C)C 234237695 571848186 /nfs/dbraw/zinc/84/81/86/571848186.db2.gz FUCJSXLIWOGANK-UHFFFAOYSA-N 0 0 172.228 0.808 10 0 ACAERN CCC(=O)[C@H](C)C1OCCO1 5791947 571848210 /nfs/dbraw/zinc/84/82/10/571848210.db2.gz HXPWZIKAGOSSDK-LURJTMIESA-N 0 0 158.197 0.975 10 0 ACAERN C[C@H]1CC=NN1C 5751851 571848223 /nfs/dbraw/zinc/84/82/23/571848223.db2.gz YTDZUPBPWJAQDV-YFKPBYRVSA-N 0 0 98.149 0.696 10 0 ACAERN CC(C)[C@@H]1COC1=O 5761223 571848225 /nfs/dbraw/zinc/84/82/25/571848225.db2.gz JFLMBMOAMWVCRC-YFKPBYRVSA-N 0 0 114.144 0.815 10 0 ACAERN CC[C@H](C)O[C@H]1CNNC(=O)C1 206460728 571848232 /nfs/dbraw/zinc/84/82/32/571848232.db2.gz QAUJEQJNAAKVNF-NKWVEPMBSA-N 0 0 172.228 0.195 10 0 ACAERN CN(Cc1cc[nH]n1)C(=O)CCCO 400021996 571848234 /nfs/dbraw/zinc/84/82/34/571848234.db2.gz CIGQQBQDICUKLR-UHFFFAOYSA-N 0 0 197.238 0.141 10 0 ACAERN Cn1nnnc1[C@@H](O)C1(C)CCCC1 687852695 571848236 /nfs/dbraw/zinc/84/82/36/571848236.db2.gz RYINJFLMLCUFPY-SSDOTTSWSA-N 0 0 196.254 0.824 10 0 ACAERN C[C@H](c1nnnn1C)[C@@H](O)C(C)(C)C 38434957 571848241 /nfs/dbraw/zinc/84/82/41/571848241.db2.gz UVLQHSICRPEUAC-NKWVEPMBSA-N 0 0 198.270 0.721 10 0 ACAERN CC[C@@H](C(=O)OC)c1ncnn1C 259786920 571848278 /nfs/dbraw/zinc/84/82/78/571848278.db2.gz IGRUENDAWVOJFV-ZCFIWIBFSA-N 0 0 183.211 0.482 10 0 ACAERN CCC(=O)[C@@H](C)C1OCCO1 5791937 571848280 /nfs/dbraw/zinc/84/82/80/571848280.db2.gz HXPWZIKAGOSSDK-ZCFIWIBFSA-N 0 0 158.197 0.975 10 0 ACAERN [NH3+]Cc1noc2c1[C@H](O)CC2 28477427 571848346 /nfs/dbraw/zinc/84/83/46/571848346.db2.gz CEDTZVCTZIJQJH-RXMQYKEDSA-N 0 0 154.169 0.113 10 0 ACAERN COC[C@@H]1CCN(/C=C\C(=O)OC)C1 211612348 571848290 /nfs/dbraw/zinc/84/82/90/571848290.db2.gz MDLVLIPBMIREGC-XTULLQBASA-N 0 0 199.250 0.641 10 0 ACAERN CC(=O)O[C@@H]1NC(=O)C12CCCC2 38434417 571848475 /nfs/dbraw/zinc/84/84/75/571848475.db2.gz CCERIDWAIRUXRI-QMMMGPOBSA-N 0 0 183.207 0.566 10 0 ACAERN [NH3+][C@@H]1C[C@H](C(=O)[O-])C/C1=C\F 38522782 571848498 /nfs/dbraw/zinc/84/84/98/571848498.db2.gz AYFAVFWLKYNMIJ-WRLHNVQLSA-N 0 0 159.160 0.662 10 0 ACAERN Cc1occc1[C@H](O)c1nnnn1C 687853960 571848573 /nfs/dbraw/zinc/84/85/73/571848573.db2.gz WAJMGVXIBXIOBZ-ZETCQYMHSA-N 0 0 194.194 0.193 10 0 ACAERN CC1(C)OCC(C)(C)[C@H](O)C1=O 5741568 571848562 /nfs/dbraw/zinc/84/85/62/571848562.db2.gz WVLAZWMSTYZPIT-ZCFIWIBFSA-N 0 0 172.224 0.751 10 0 ACAERN C[NH2+]Cc1cnc(CN(C)C)nc1C 300718046 571848518 /nfs/dbraw/zinc/84/85/18/571848518.db2.gz ADHSFMNLKIKIRH-UHFFFAOYSA-N 0 0 194.282 0.566 10 0 ACAERN Cc1cc(NCC(=O)NC2CC2)no1 242752673 571848582 /nfs/dbraw/zinc/84/85/82/571848582.db2.gz DHSSTPDESNQMCH-UHFFFAOYSA-N 0 0 195.222 0.674 10 0 ACAERN OC[C@@H]1C[C@@H]2C[C@H]1C1(C2)OCCO1 38523455 571848641 /nfs/dbraw/zinc/84/86/41/571848641.db2.gz DGLHNVSVAYWFEH-HRDYMLBCSA-N 0 0 184.235 0.768 10 0 ACAERN C[C@@H](c1nnnn1C)[C@@H](O)C(C)(C)C 38434955 571848668 /nfs/dbraw/zinc/84/86/68/571848668.db2.gz UVLQHSICRPEUAC-RNFRBKRXSA-N 0 0 198.270 0.721 10 0 ACAERN N=C(N)S(=O)(=O)c1ccccc1 5757984 571848681 /nfs/dbraw/zinc/84/86/81/571848681.db2.gz KGASEAWCJNNZCH-UHFFFAOYSA-N 0 0 184.220 0.354 10 0 ACAERN CO[C@H]1CC(=S)N[C@H](CO)C1 38523239 571848710 /nfs/dbraw/zinc/84/87/10/571848710.db2.gz UPAVLYNVMXTFFR-NTSWFWBYSA-N 0 0 175.253 0.073 10 0 ACAERN CC[C@](C)(C[NH3+])O[C@H](C)C(=O)[O-] 84902720 571848772 /nfs/dbraw/zinc/84/87/72/571848772.db2.gz ITNOMGFOJPMXNK-HTRCEHHLSA-N 0 0 175.228 0.604 10 0 ACAERN Nc1cc(F)nnc1F 259549587 571848784 /nfs/dbraw/zinc/84/87/84/571848784.db2.gz WABCVAFIPAORGG-UHFFFAOYSA-N 0 0 131.085 0.337 10 0 ACAERN CCO[C@H]1NC(=O)NC(=O)[C@H]1F 38523243 571848789 /nfs/dbraw/zinc/84/87/89/571848789.db2.gz SLKJYGSLDSYHDL-NQXXGFSBSA-N 0 0 176.147 0.367 10 0 ACAERN CNc1nccc(-c2nncn2C)n1 687804481 571848792 /nfs/dbraw/zinc/84/87/92/571848792.db2.gz PCZZEPVWBUNZSS-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN CCOC(=O)C(C)(C)c1nnnn1C 687852526 571848801 /nfs/dbraw/zinc/84/88/01/571848801.db2.gz QFLHWDSDTZLDNN-UHFFFAOYSA-N 0 0 198.226 0.051 10 0 ACAERN CC(=O)O[C@@H]1NC(=O)C1(C)C 28540599 571848804 /nfs/dbraw/zinc/84/88/04/571848804.db2.gz WQNXKULTSRGJDY-LURJTMIESA-N 0 0 157.169 0.032 10 0 ACAERN [NH3+][C@H](C1CCCCC1)[C@@H](O)C(=O)[O-] 38434557 571848753 /nfs/dbraw/zinc/84/87/53/571848753.db2.gz ADAPIWFYUJOJMK-HTQZYQBOSA-N 0 0 187.239 0.340 10 0 ACAERN CCC(=O)CN(C)N=O 5768073 571848812 /nfs/dbraw/zinc/84/88/12/571848812.db2.gz HYLAECCMIFQKDM-UHFFFAOYSA-N 0 0 130.147 0.579 10 0 ACAERN O=c1ccc(O)ccc1O 5784854 571848820 /nfs/dbraw/zinc/84/88/20/571848820.db2.gz JVHGZUMMCUZPHC-UHFFFAOYSA-N 0 0 138.122 0.458 10 0 ACAERN CC1=C[C@@H](C)C(=O)NC1=O 38482059 571848836 /nfs/dbraw/zinc/84/88/36/571848836.db2.gz JYPMYDDYZBMSMI-SCSAIBSYSA-N 0 0 139.154 0.225 10 0 ACAERN Cc1occc1[C@@H](O)c1nnnn1C 687853957 571848856 /nfs/dbraw/zinc/84/88/56/571848856.db2.gz WAJMGVXIBXIOBZ-SSDOTTSWSA-N 0 0 194.194 0.193 10 0 ACAERN CC1(C[C@@H](C[NH3+])C(=O)[O-])CC1 38476026 571848857 /nfs/dbraw/zinc/84/88/57/571848857.db2.gz KFUYJCLUBOFHHM-LURJTMIESA-N 0 0 157.213 0.836 10 0 ACAERN O=C1CC(=O)N(C2CC2)[C@@H]1C1CC1 712589613 571848868 /nfs/dbraw/zinc/84/88/68/571848868.db2.gz FOCHDQIZNNBCRT-SNVBAGLBSA-N 0 0 179.219 0.729 10 0 ACAERN Cc1ccn(C(=O)c2cc(C)[nH]n2)n1 5818637 571848873 /nfs/dbraw/zinc/84/88/73/571848873.db2.gz SOSHCMFCULWCIW-UHFFFAOYSA-N 0 0 190.206 0.912 10 0 ACAERN CCC(CC)C(=O)c1nnnn1C 687851460 571848876 /nfs/dbraw/zinc/84/88/76/571848876.db2.gz UXRKPPCWPOFAHW-UHFFFAOYSA-N 0 0 182.227 0.829 10 0 ACAERN Cc1c(O)cc2n(c1=O)CCC2 38522870 571848895 /nfs/dbraw/zinc/84/88/95/571848895.db2.gz OSBLUSORIAPVEA-UHFFFAOYSA-N 0 0 165.192 0.809 10 0 ACAERN CC[C@](C)(C[NH3+])O[C@@H](C)C(=O)[O-] 84902716 571848910 /nfs/dbraw/zinc/84/89/10/571848910.db2.gz ITNOMGFOJPMXNK-POYBYMJQSA-N 0 0 175.228 0.604 10 0 ACAERN CCC[NH2+]Cc1cnc(N)[nH]c1=O 300717990 571848913 /nfs/dbraw/zinc/84/89/13/571848913.db2.gz AASAOHCRAHAFAM-UHFFFAOYSA-N 0 0 182.227 0.264 10 0 ACAERN [NH3+][C@@](CO)(C(=O)[O-])C1CCCCC1 144079507 571848943 /nfs/dbraw/zinc/84/89/43/571848943.db2.gz YKQJXPUYTYPWPN-SECBINFHSA-N 0 0 187.239 0.341 10 0 ACAERN O=c1[nH]cc(C2CCCC2)c(=O)[nH]1 38523346 571848965 /nfs/dbraw/zinc/84/89/65/571848965.db2.gz XISORMGJMUVSNW-UHFFFAOYSA-N 0 0 180.207 0.721 10 0 ACAERN NC(=O)Cc1coc2cnccc12 38523246 571848981 /nfs/dbraw/zinc/84/89/81/571848981.db2.gz CCOZIMNCBOALTR-UHFFFAOYSA-N 0 0 176.175 0.856 10 0 ACAERN c1ccc2c(c1)nnn2C1OCCO1 5777717 571848998 /nfs/dbraw/zinc/84/89/98/571848998.db2.gz GUEPXHUXYHYOKF-UHFFFAOYSA-N 0 0 191.190 0.934 10 0 ACAERN [NH3+]Cc1noc2c1[C@@H](O)CC2 28477430 571849044 /nfs/dbraw/zinc/84/90/44/571849044.db2.gz CEDTZVCTZIJQJH-YFKPBYRVSA-N 0 0 154.169 0.113 10 0 ACAERN Cn1cnn2c(=S)nc(N)cc12 38434320 571849061 /nfs/dbraw/zinc/84/90/61/571849061.db2.gz OZHNIMXSWDTEKW-UHFFFAOYSA-N 0 0 181.224 0.379 10 0 ACAERN CN1C(=O)Cc2c(O)cccc21 38522830 571849069 /nfs/dbraw/zinc/84/90/69/571849069.db2.gz ANIZZDHCSZULKA-UHFFFAOYSA-N 0 0 163.176 0.911 10 0 ACAERN CN(C)NC[C@H]1CC(F)(F)C(=O)O1 234237953 571849104 /nfs/dbraw/zinc/84/91/04/571849104.db2.gz YTEYACMONJQGRU-RXMQYKEDSA-N 0 0 194.181 0.003 10 0 ACAERN CN(C)NC1COC(C)(C)OC1 234235606 571849171 /nfs/dbraw/zinc/84/91/71/571849171.db2.gz ADFOURHOFOQEKI-UHFFFAOYSA-N 0 0 174.244 0.204 10 0 ACAERN c1cnn(-c2ncnc3nc[nH]c23)c1 38434506 571849184 /nfs/dbraw/zinc/84/91/84/571849184.db2.gz KOCCRJRRDDRQHD-UHFFFAOYSA-N 0 0 186.178 0.539 10 0 ACAERN C[C@H]1C(C=O)=NO[C@@H]1C 38522567 571849205 /nfs/dbraw/zinc/84/92/05/571849205.db2.gz KIVRKOPDXPPCHA-RFZPGFLSSA-N 0 0 127.143 0.596 10 0 ACAERN CC(C)C(=O)O[C@@H]1CCOC1=O 38482109 571849208 /nfs/dbraw/zinc/84/92/08/571849208.db2.gz BYUJOOSNXPKHDK-ZCFIWIBFSA-N 0 0 172.180 0.501 10 0 ACAERN OCc1cn(CC[C@@H]2CCOC2)cn1 300719164 571849282 /nfs/dbraw/zinc/84/92/82/571849282.db2.gz BGLYAJGWWREXER-SECBINFHSA-N 0 0 196.250 0.802 10 0 ACAERN CC(=O)Nc1ccc(O)c(CCO)c1 28537941 571849292 /nfs/dbraw/zinc/84/92/92/571849292.db2.gz SIXHTMHVFKUQIN-UHFFFAOYSA-N 0 0 195.218 0.885 10 0 ACAERN OCc1cn(CC[C@H]2CCOC2)cn1 300719165 571849303 /nfs/dbraw/zinc/84/93/03/571849303.db2.gz BGLYAJGWWREXER-VIFPVBQESA-N 0 0 196.250 0.802 10 0 ACAERN 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38523732 571850215 /nfs/dbraw/zinc/85/02/15/571850215.db2.gz TURAENFRXMPIHC-UHFFFAOYSA-N 0 0 196.254 0.810 10 0 ACAERN CCCN(C[C@@H](C)O)N=O 5833459 571850217 /nfs/dbraw/zinc/85/02/17/571850217.db2.gz QGPXRTNFZOBMQX-ZCFIWIBFSA-N 0 0 146.190 0.761 10 0 ACAERN CCNC(=O)Nc1ncco1 5852411 571850223 /nfs/dbraw/zinc/85/02/23/571850223.db2.gz CCHMTZLZEZOPMO-UHFFFAOYSA-N 0 0 155.157 0.816 10 0 ACAERN CCCC(O)O 5819730 571850236 /nfs/dbraw/zinc/85/02/36/571850236.db2.gz CDQSJQSWAWPGKG-UHFFFAOYSA-N 0 0 90.122 0.097 10 0 ACAERN Cc1nc(N)cc(-c2nncn2C)n1 687804483 571850465 /nfs/dbraw/zinc/85/04/65/571850465.db2.gz RZLNLKZEZIWHJL-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN CC(=O)C[C@@H]1CCOC1=O 38522656 571850248 /nfs/dbraw/zinc/85/02/48/571850248.db2.gz LFPVUXQCEIHGAD-LURJTMIESA-N 0 0 142.154 0.529 10 0 ACAERN CC1(C)O[C@H]2CC=C[C@H](O)[C@@H]2O1 38523153 571850284 /nfs/dbraw/zinc/85/02/84/571850284.db2.gz UJHCCDZQVAXYRA-FXQIFTODSA-N 0 0 170.208 0.827 10 0 ACAERN CC1(C[C@H](C[NH3+])C(=O)[O-])CC1 38476027 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/nfs/dbraw/zinc/85/68/47/571856847.db2.gz JIJHKUYELZUHKJ-IONNQARKSA-N 0 0 169.224 0.836 10 0 ACAERN NC(=O)Cc1coc2cccnc12 38810317 571856868 /nfs/dbraw/zinc/85/68/68/571856868.db2.gz HHBNVMDTWKKTTJ-UHFFFAOYSA-N 0 0 176.175 0.856 10 0 ACAERN CC(C)[C@H](C)NO 144431040 571856833 /nfs/dbraw/zinc/85/68/33/571856833.db2.gz SSMFIKGTEJUJIB-YFKPBYRVSA-N 0 0 101.149 0.981 10 0 ACAERN C[C@H]1CC[C@](O)(C(C)(C)O)C(=O)C1 6037685 571856913 /nfs/dbraw/zinc/85/69/13/571856913.db2.gz XLMBNVAYUFZAML-OIBJUYFYSA-N 0 0 186.251 0.878 10 0 ACAERN C[C@@H]1CC[C@](O)(C(C)(C)O)C(=O)C1 6031040 571857711 /nfs/dbraw/zinc/85/77/11/571857711.db2.gz XLMBNVAYUFZAML-GMSGAONNSA-N 0 0 186.251 0.878 10 0 ACAERN CC[C@H]1OCC[C@@H]1CS(N)(=O)=O 234245230 571857712 /nfs/dbraw/zinc/85/77/12/571857712.db2.gz NHZQIHJKXKEUOB-RNFRBKRXSA-N 0 0 193.268 0.090 10 0 ACAERN COC(=O)/C=C/Cl 5996748 571857087 /nfs/dbraw/zinc/85/70/87/571857087.db2.gz ZLDNFLVIPPOXQL-NSCUHMNNSA-N 0 0 120.535 0.912 10 0 ACAERN OC1CN(CCCC(F)F)C1 687863924 571857161 /nfs/dbraw/zinc/85/71/61/571857161.db2.gz RTRDQEKOACWFJL-UHFFFAOYSA-N 0 0 165.183 0.708 10 0 ACAERN CC[C@@H]1C[C@H]1n1cnnc1CO 233926943 571857165 /nfs/dbraw/zinc/85/71/65/571857165.db2.gz CIJSQLOMTUFCFC-RNFRBKRXSA-N 0 0 167.212 0.741 10 0 ACAERN CC[C@@H]1C[C@@H]1N1C[C@@H](CO)CC1=O 233930237 571857173 /nfs/dbraw/zinc/85/71/73/571857173.db2.gz ZUZIUFZMJXIAEM-YIZRAAEISA-N 0 0 183.251 0.626 10 0 ACAERN C[C@H]1O[C@H]1[C@@H]1[C@H]2CCC(=O)[C@]21CO 38810405 571857728 /nfs/dbraw/zinc/85/77/28/571857728.db2.gz GXKBMIFTGNDAKY-NLULIJGNSA-N 0 0 182.219 0.361 10 0 ACAERN C[C@]12CCC[C@H]1[C@@H]2C(=O)NCC(N)=O 38812089 571857731 /nfs/dbraw/zinc/85/77/31/571857731.db2.gz FZTVFACYOUBKFP-IONOHQLYSA-N 0 0 196.250 0.024 10 0 ACAERN Cc1cc(CO)c(CO)n1C 6069848 571857384 /nfs/dbraw/zinc/85/73/84/571857384.db2.gz ZVASUUPGCSCIIZ-UHFFFAOYSA-N 0 0 155.197 0.318 10 0 ACAERN COCCCc1ncc(C[NH3+])c(C)n1 300723649 571857400 /nfs/dbraw/zinc/85/74/00/571857400.db2.gz DUDIJXOLKNPZPG-UHFFFAOYSA-N 0 0 195.266 0.823 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234242881 571858114 /nfs/dbraw/zinc/85/81/14/571858114.db2.gz VEHCQGNDWSTUQM-UHFFFAOYSA-N 0 0 155.201 0.187 10 0 ACAERN C[C@H](O)[Si](C)(C)[C@H](C)O 196104975 571858122 /nfs/dbraw/zinc/85/81/22/571858122.db2.gz JDBBZBUVPKVOPZ-PHDIDXHHSA-N 0 0 148.278 0.535 10 0 ACAERN C[C@@H]1CCCC12C(=O)NC(=O)NC2=O 6030923 571858136 /nfs/dbraw/zinc/85/81/36/571858136.db2.gz BQTSXCFBLIYEDS-RXMQYKEDSA-N 0 0 196.206 0.159 10 0 ACAERN C/C=C\n1cnc2c(=O)n(C)cnc21 111341515 571858155 /nfs/dbraw/zinc/85/81/55/571858155.db2.gz GUROFOVTNBUSTG-ARJAWSKDSA-N 0 0 190.206 0.621 10 0 ACAERN O[C@@H]1c2occc2CC[C@H]1O 206607276 571859554 /nfs/dbraw/zinc/85/95/54/571859554.db2.gz CYUCGKUTROLPEI-RQJHMYQMSA-N 0 0 154.165 0.620 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1CCO 196116607 571858173 /nfs/dbraw/zinc/85/81/73/571858173.db2.gz RLGURENVLFYUKS-RNFRBKRXSA-N 0 0 144.214 0.776 10 0 ACAERN C[C@H](O)CC(=O)N1CCCCC1 38810235 571858183 /nfs/dbraw/zinc/85/81/83/571858183.db2.gz ONRJSFVNHTZKOC-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN 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180.182 0.455 10 0 ACAERN OCc1cn2c(CO)ncc2s1 138913623 571858956 /nfs/dbraw/zinc/85/89/56/571858956.db2.gz OLTBTZJVPZCQFI-UHFFFAOYSA-N 0 0 184.220 0.380 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)C(C)(C)O 233933589 571858975 /nfs/dbraw/zinc/85/89/75/571858975.db2.gz NPQUISOHYCHAKD-RQJHMYQMSA-N 0 0 171.240 0.672 10 0 ACAERN COP(=O)(CNC(C)=O)OC 138939754 571858977 /nfs/dbraw/zinc/85/89/77/571858977.db2.gz SFBWFENCVQWCGP-UHFFFAOYSA-N 0 0 181.128 0.566 10 0 ACAERN CC1(C)NC(=S)C(=O)S1 196116111 571858978 /nfs/dbraw/zinc/85/89/78/571858978.db2.gz FNXJJFIZEIZARP-UHFFFAOYSA-N 0 0 161.251 0.913 10 0 ACAERN C[Si](C)(CCO)CCO 196105002 571859016 /nfs/dbraw/zinc/85/90/16/571859016.db2.gz ULEIWIFJHHFVGO-UHFFFAOYSA-N 0 0 148.278 0.679 10 0 ACAERN CCOC(=O)C(C)(C)[C@@H]1CO1 138936513 571859045 /nfs/dbraw/zinc/85/90/45/571859045.db2.gz CUTAMGLIZVLXFD-LURJTMIESA-N 0 0 158.197 0.975 10 0 ACAERN O=Cc1ccc([N+](=O)[O-])c(CO)c1 144562016 571859058 /nfs/dbraw/zinc/85/90/58/571859058.db2.gz BINIARXWJONBMW-UHFFFAOYSA-N 0 0 181.147 0.900 10 0 ACAERN C[C@@H](O)[Si](C)(C)CCCO 196105318 571859011 /nfs/dbraw/zinc/85/90/11/571859011.db2.gz VYAFJIKCUHXOPX-ZETCQYMHSA-N 0 0 162.305 0.997 10 0 ACAERN CCOC(=O)C1=CCCC[C@H]1[NH3+] 38881391 571859072 /nfs/dbraw/zinc/85/90/72/571859072.db2.gz XQTWFPYWPVLFGL-MRVPVSSYSA-N 0 0 169.224 0.987 10 0 ACAERN COC(=O)c1ccc(CNO)nc1 234654951 571859080 /nfs/dbraw/zinc/85/90/80/571859080.db2.gz CBLJBNHMIJUDKC-UHFFFAOYSA-N 0 0 182.179 0.347 10 0 ACAERN O=Nc1cc[n+]([O-])cc1 6091545 571859132 /nfs/dbraw/zinc/85/91/32/571859132.db2.gz XCDZOYYDXOVSBF-UHFFFAOYSA-N 0 0 124.099 0.718 10 0 ACAERN C[C@H]1[C@@H](O)CO[C@@H]1[C@H](C)CO 38864919 571859141 /nfs/dbraw/zinc/85/91/41/571859141.db2.gz UBYWOCTVOLCNLJ-VGRMVHKJSA-N 0 0 160.213 0.011 10 0 ACAERN O[C@@H]1C=Cc2ccoc2[C@@H]1O 206606633 571859585 /nfs/dbraw/zinc/85/95/85/571859585.db2.gz FGKBAWBVBQLQJA-RNFRBKRXSA-N 0 0 152.149 0.701 10 0 ACAERN Cn1ncc(-c2cccnc2)n1 38864913 571859211 /nfs/dbraw/zinc/85/92/11/571859211.db2.gz UBUANUOHAITIGU-UHFFFAOYSA-N 0 0 160.180 0.877 10 0 ACAERN CC(C)[C@@H](CO)C[NH2+]CCF 394038579 571859586 /nfs/dbraw/zinc/85/95/86/571859586.db2.gz NWKXICGOELGLHJ-MRVPVSSYSA-N 0 0 163.236 0.810 10 0 ACAERN C[C@@H](Cc1ccncc1)C(N)=O 38874894 571859223 /nfs/dbraw/zinc/85/92/23/571859223.db2.gz ZZZQLDFHIZXCAA-ZETCQYMHSA-N 0 0 164.208 0.746 10 0 ACAERN CNC([NH2+]C)C(C)(C)C 144529757 571859226 /nfs/dbraw/zinc/85/92/26/571859226.db2.gz JDHJYBMOQHYCJZ-UHFFFAOYSA-N 0 0 130.235 0.797 10 0 ACAERN CNC(=O)[C@@H]1CCCC[C@@H]1O 196116092 571859262 /nfs/dbraw/zinc/85/92/62/571859262.db2.gz OIQHXTTYAMZXMI-RQJHMYQMSA-N 0 0 157.213 0.284 10 0 ACAERN O[C@H]1C=C[C@H](O)CCC1 38886718 571859263 /nfs/dbraw/zinc/85/92/63/571859263.db2.gz OZVTVPKHYXDHTG-RNFRBKRXSA-N 0 0 128.171 0.448 10 0 ACAERN CCNC(=O)c1cccnc1CO 38888142 571859279 /nfs/dbraw/zinc/85/92/79/571859279.db2.gz KGQWVDBFNNLOJT-UHFFFAOYSA-N 0 0 180.207 0.324 10 0 ACAERN Cc1ncc(CO)c2nccn12 138904067 571859311 /nfs/dbraw/zinc/85/93/11/571859311.db2.gz GIMMQZVRGQYFHJ-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN N[C@H]1C(=O)NCc2ccc(F)cc21 138914628 571859384 /nfs/dbraw/zinc/85/93/84/571859384.db2.gz IUNZRVVACJDVPA-MRVPVSSYSA-N 0 0 180.182 0.455 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1CCO 196116600 571859397 /nfs/dbraw/zinc/85/93/97/571859397.db2.gz RLGURENVLFYUKS-BQBZGAKWSA-N 0 0 144.214 0.776 10 0 ACAERN NC(=[NH2+])Nc1ccccc1C(=O)[O-] 38865510 571859443 /nfs/dbraw/zinc/85/94/43/571859443.db2.gz FCEQRBOTYXIORK-UHFFFAOYSA-N 0 0 179.179 0.690 10 0 ACAERN C1CC[C@H]2NNC[C@@H]2C1 113323014 571859489 /nfs/dbraw/zinc/85/94/89/571859489.db2.gz LVJPACZOEKXFAY-NKWVEPMBSA-N 0 0 126.203 0.653 10 0 ACAERN Cn1[nH]ccc1=S 6072266 571859529 /nfs/dbraw/zinc/85/95/29/571859529.db2.gz XKFFKPJEKOTACZ-UHFFFAOYSA-N 0 0 114.173 0.709 10 0 ACAERN COCc1ncc(CO)c(C2CC2)n1 300724592 571859508 /nfs/dbraw/zinc/85/95/08/571859508.db2.gz FEXSGFGMSZEKRM-UHFFFAOYSA-N 0 0 194.234 0.993 10 0 ACAERN O[C@@H]1C=Cc2occc2[C@H]1O 206606288 571859512 /nfs/dbraw/zinc/85/95/12/571859512.db2.gz GBCCPXUPRDJCPC-HTRCEHHLSA-N 0 0 152.149 0.701 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1CCO 196116591 571859618 /nfs/dbraw/zinc/85/96/18/571859618.db2.gz RLGURENVLFYUKS-RQJHMYQMSA-N 0 0 144.214 0.776 10 0 ACAERN O=C1C[C@@H]2CC[C@@H](O)[C@H]2O1 138906614 571859621 /nfs/dbraw/zinc/85/96/21/571859621.db2.gz MBJJGJACXCAZKL-BFHQHQDPSA-N 0 0 142.154 0.073 10 0 ACAERN Cc1ncc2n1C(=O)NCC2 196108792 571859628 /nfs/dbraw/zinc/85/96/28/571859628.db2.gz FGKCRVBDBOUMQC-UHFFFAOYSA-N 0 0 151.169 0.305 10 0 ACAERN Cc1cc(=O)[nH]c(=O)o1 38233837 571859650 /nfs/dbraw/zinc/85/96/50/571859650.db2.gz AQJVRSQXEZBCAO-UHFFFAOYSA-N 0 0 127.099 0.049 10 0 ACAERN O=c1c(CO)coc2ccc(O)cc12 38860061 571859651 /nfs/dbraw/zinc/85/96/51/571859651.db2.gz GFACKWBLCJLGSD-UHFFFAOYSA-N 0 0 192.170 0.991 10 0 ACAERN O[C@@H]1CON(CCCC(F)F)C1 687865250 571859671 /nfs/dbraw/zinc/85/96/71/571859671.db2.gz VTYDBEIJLOIWLS-LURJTMIESA-N 0 0 181.182 0.640 10 0 ACAERN CCn1cc(C2=NO[C@@H](C[NH3+])C2)cn1 234249049 571859692 /nfs/dbraw/zinc/85/96/92/571859692.db2.gz SACPFPKOGIRXBA-MRVPVSSYSA-N 0 0 194.238 0.355 10 0 ACAERN CC(=O)C(C)(C(C)=O)C(C)=O 38873475 571859701 /nfs/dbraw/zinc/85/97/01/571859701.db2.gz SFWVCXDETAFGMA-UHFFFAOYSA-N 0 0 156.181 0.760 10 0 ACAERN CON(C)C(=O)/C=C\C1CC1 144579237 571859709 /nfs/dbraw/zinc/85/97/09/571859709.db2.gz PTDCJKFUWLNJDN-WAYWQWQTSA-N 0 0 155.197 0.972 10 0 ACAERN C[C@H](CO)C1(O)CCCC1 38885351 571859742 /nfs/dbraw/zinc/85/97/42/571859742.db2.gz RRQYINUFSZJJNN-SSDOTTSWSA-N 0 0 144.214 0.920 10 0 ACAERN CCn1cc(C2(O)CC(OC)C2)cn1 234248534 571859749 /nfs/dbraw/zinc/85/97/49/571859749.db2.gz IJSFSMBFXNRTLV-UHFFFAOYSA-N 0 0 196.250 0.899 10 0 ACAERN NC(=O)c1cn2cncc2s1 138915286 571859760 /nfs/dbraw/zinc/85/97/60/571859760.db2.gz ZMERUTVFYFRULX-UHFFFAOYSA-N 0 0 167.193 0.495 10 0 ACAERN O=C1C[C@H]2C=CCO[C@@H]1O2 138938337 571859775 /nfs/dbraw/zinc/85/97/75/571859775.db2.gz LYAGVXSIYVDZNU-IYSWYEEDSA-N 0 0 140.138 0.257 10 0 ACAERN CCc1nc(COC)ncc1C[NH2+]C 300723577 571859790 /nfs/dbraw/zinc/85/97/90/571859790.db2.gz DSRIZFXBXBISAI-UHFFFAOYSA-N 0 0 195.266 0.905 10 0 ACAERN Cc1nc2n(c1C)C[C@H](CO)CC2=O 38857121 571859792 /nfs/dbraw/zinc/85/97/92/571859792.db2.gz FOCRDWRXUCGFAT-MRVPVSSYSA-N 0 0 194.234 0.695 10 0 ACAERN O=C1CCNN=C1c1ccccc1 138925199 571859833 /nfs/dbraw/zinc/85/98/33/571859833.db2.gz CUKPFOUFVIZLFW-UHFFFAOYSA-N 0 0 174.203 0.953 10 0 ACAERN O=C(NCO)OCCc1ccccc1 205396533 571859862 /nfs/dbraw/zinc/85/98/62/571859862.db2.gz PJGLNLDCACYTSA-UHFFFAOYSA-N 0 0 195.218 0.905 10 0 ACAERN Oc1ccc(P)cc1 38862249 571859868 /nfs/dbraw/zinc/85/98/68/571859868.db2.gz QJXJOYWBOOYVLF-UHFFFAOYSA-N 0 0 126.095 0.893 10 0 ACAERN NC(=S)NC[NH+]1CCCCC1 38857214 571859895 /nfs/dbraw/zinc/85/98/95/571859895.db2.gz KEPJCRCLGPNIIS-UHFFFAOYSA-N 0 0 173.285 0.263 10 0 ACAERN OC[C@@H](O)c1ccccc1O 6095428 571859908 /nfs/dbraw/zinc/85/99/08/571859908.db2.gz PSXOSXWSPRVCPJ-MRVPVSSYSA-N 0 0 154.165 0.418 10 0 ACAERN C1CC[C@H]2NNC[C@H]2C1 113323017 571859961 /nfs/dbraw/zinc/85/99/61/571859961.db2.gz LVJPACZOEKXFAY-RNFRBKRXSA-N 0 0 126.203 0.653 10 0 ACAERN C[C@H]1CN2C(=O)[C@@H](O)[C@H]3CC[C@@H]1[C@]32C 38866381 571859975 /nfs/dbraw/zinc/85/99/75/571859975.db2.gz BGHRKGMVKUMABE-ZCLKDUABSA-N 0 0 195.262 0.624 10 0 ACAERN Cc1cc[n+]([O-])cc1[O-] 38880949 571860002 /nfs/dbraw/zinc/86/00/02/571860002.db2.gz LHPPEOXVMFMIFR-UHFFFAOYSA-N 0 0 125.127 0.334 10 0 ACAERN CCCNC(=O)CF 38864262 571860033 /nfs/dbraw/zinc/86/00/33/571860033.db2.gz MYRBCSSKESLOSN-UHFFFAOYSA-N 0 0 119.139 0.482 10 0 ACAERN Cc1c(O)c2c([nH]c1=O)CCC2 38865057 571860041 /nfs/dbraw/zinc/86/00/41/571860041.db2.gz CYYVHWHSQLMGPS-UHFFFAOYSA-N 0 0 165.192 0.878 10 0 ACAERN Cn1ccc(=S)[nH]1 6072416 571860106 /nfs/dbraw/zinc/86/01/06/571860106.db2.gz PNIUJDOZMFZIFN-UHFFFAOYSA-N 0 0 114.173 0.709 10 0 ACAERN NC(=O)c1coc2ccccc2c1=O 38886611 571860124 /nfs/dbraw/zinc/86/01/24/571860124.db2.gz RZILYYDHUKAJKU-UHFFFAOYSA-N 0 0 189.170 0.892 10 0 ACAERN CONc1nc(=O)oc2cccnc12 38885056 571860141 /nfs/dbraw/zinc/86/01/41/571860141.db2.gz NTLQTXHEJKVPQR-UHFFFAOYSA-N 0 0 193.162 0.556 10 0 ACAERN CCn1cc(C2=NO[C@H](C[NH3+])C2)cn1 234249146 571860202 /nfs/dbraw/zinc/86/02/02/571860202.db2.gz SACPFPKOGIRXBA-QMMMGPOBSA-N 0 0 194.238 0.355 10 0 ACAERN COC(=O)C1=CC=C(N)SC1 38856451 571860211 /nfs/dbraw/zinc/86/02/11/571860211.db2.gz IJSHRUPCWRXMNK-UHFFFAOYSA-N 0 0 171.221 0.633 10 0 ACAERN O=C1CCC[C@@H]2O[C@@H](CO)C[C@@H]12 6158186 571860232 /nfs/dbraw/zinc/86/02/32/571860232.db2.gz DKCWKIHVYGXXSW-FJXKBIBVSA-N 0 0 170.208 0.505 10 0 ACAERN CNC(=S)N(N)Cc1ccccc1 6179180 571860236 /nfs/dbraw/zinc/86/02/36/571860236.db2.gz ADRMQOOJOXZQKM-UHFFFAOYSA-N 0 0 195.291 0.867 10 0 ACAERN C[C@H]1[C@H](C)CC(=O)N1CCO 214565306 571860246 /nfs/dbraw/zinc/86/02/46/571860246.db2.gz QGHGFRMRTDFSDG-RQJHMYQMSA-N 0 0 157.213 0.236 10 0 ACAERN COc1cccc(CCNN)c1F 84931466 571860267 /nfs/dbraw/zinc/86/02/67/571860267.db2.gz DJQUUVBKDNKQSE-UHFFFAOYSA-N 0 0 184.214 0.840 10 0 ACAERN C[NH2+][C@H]1C(=O)NC[C@H]1c1ccccc1 38884953 571860269 /nfs/dbraw/zinc/86/02/69/571860269.db2.gz RDIKDERYWAJFDC-VHSXEESVSA-N 0 0 190.246 0.488 10 0 ACAERN CO[C@H](O)C(C)(F)F 38864293 571860302 /nfs/dbraw/zinc/86/03/02/571860302.db2.gz JCOBBKOVUVHKBF-VKHMYHEASA-N 0 0 126.102 0.606 10 0 ACAERN Cn1ccc(CO)c1CCO 6072412 571860308 /nfs/dbraw/zinc/86/03/08/571860308.db2.gz VLTDZHXKLIGGJS-UHFFFAOYSA-N 0 0 155.197 0.052 10 0 ACAERN CN(C)Nc1[nH+]cc(N)cc1C(=O)[O-] 234249599 571860317 /nfs/dbraw/zinc/86/03/17/571860317.db2.gz FYEFYIZIDOUVIX-UHFFFAOYSA-N 0 0 196.210 0.251 10 0 ACAERN CC(=[NH2+])Nc1cncnc1N(C)C 38885937 571860352 /nfs/dbraw/zinc/86/03/52/571860352.db2.gz QEZSELLHBZGHQO-UHFFFAOYSA-N 0 0 179.227 0.952 10 0 ACAERN O[C@@H](Cc1ccccc1)[C@H]1CO1 38884823 571860363 /nfs/dbraw/zinc/86/03/63/571860363.db2.gz XFDZUHZSHJEMME-VHSXEESVSA-N 0 0 164.204 0.989 10 0 ACAERN O[C@H]1CON(CCCC(F)F)C1 687865251 571860366 /nfs/dbraw/zinc/86/03/66/571860366.db2.gz VTYDBEIJLOIWLS-ZCFIWIBFSA-N 0 0 181.182 0.640 10 0 ACAERN CNc1n[nH]c(=O)[n-]c1=S 38864861 571860393 /nfs/dbraw/zinc/86/03/93/571860393.db2.gz HASHQXDVXOXTBI-UHFFFAOYSA-N 0 0 158.186 0.281 10 0 ACAERN c1nnnn1CCNOC1CCCC1 712612593 571860427 /nfs/dbraw/zinc/86/04/27/571860427.db2.gz WFMZUSKOUNRMGR-UHFFFAOYSA-N 0 0 197.242 0.137 10 0 ACAERN C[C@H]1COC(=O)N1C[C@@H](C)O 6130051 571860468 /nfs/dbraw/zinc/86/04/68/571860468.db2.gz DQDLABREMRLREN-NTSWFWBYSA-N 0 0 159.185 0.208 10 0 ACAERN CC[C@@H]1OCC[C@@H]1C(=O)NC1COC1 233937784 571860470 /nfs/dbraw/zinc/86/04/70/571860470.db2.gz HRQMJHWLGRENDQ-IUCAKERBSA-N 0 0 199.250 0.317 10 0 ACAERN C=CCOC(=O)N1CC(=O)N[C@H](C)C1 386898415 571861311 /nfs/dbraw/zinc/86/13/11/571861311.db2.gz LKWNYEFZLVQWMP-SSDOTTSWSA-N 0 0 198.222 0.129 10 0 ACAERN COC(=O)NC[C@H]1COC(C)(C)O1 35330668 571860489 /nfs/dbraw/zinc/86/04/89/571860489.db2.gz SGIMVOGCYVRPIG-LURJTMIESA-N 0 0 189.211 0.494 10 0 ACAERN CSc1ncnc(N(C)C)c1N 38884825 571860531 /nfs/dbraw/zinc/86/05/31/571860531.db2.gz LHEXPSNTXTWIIZ-UHFFFAOYSA-N 0 0 184.268 0.847 10 0 ACAERN CCOC(=O)C1=CCCC[C@@H]1[NH3+] 38881388 571860544 /nfs/dbraw/zinc/86/05/44/571860544.db2.gz XQTWFPYWPVLFGL-QMMMGPOBSA-N 0 0 169.224 0.987 10 0 ACAERN COc1ccc(NNC=O)cc1 38885680 571860561 /nfs/dbraw/zinc/86/05/61/571860561.db2.gz MQHVSBTWLBWOLA-UHFFFAOYSA-N 0 0 166.180 0.768 10 0 ACAERN C[C@@H](CO)C1(O)CCCC1 38885346 571860565 /nfs/dbraw/zinc/86/05/65/571860565.db2.gz RRQYINUFSZJJNN-ZETCQYMHSA-N 0 0 144.214 0.920 10 0 ACAERN Cc1cn2nc(NN)ccc2n1 38865007 571860617 /nfs/dbraw/zinc/86/06/17/571860617.db2.gz JWNZZKXJQRCTSX-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN O[C@@H](Cc1ccccc1)[C@@H]1CO1 38884819 571860642 /nfs/dbraw/zinc/86/06/42/571860642.db2.gz XFDZUHZSHJEMME-UWVGGRQHSA-N 0 0 164.204 0.989 10 0 ACAERN CC[C@]1(C)C(=O)N[C@@H]1OC(C)=O 38865264 571860649 /nfs/dbraw/zinc/86/06/49/571860649.db2.gz JWVXXZJBKRXLQH-HTQZYQBOSA-N 0 0 171.196 0.422 10 0 ACAERN OC[C@H](O)c1ccccc1O 6095455 571861322 /nfs/dbraw/zinc/86/13/22/571861322.db2.gz PSXOSXWSPRVCPJ-QMMMGPOBSA-N 0 0 154.165 0.418 10 0 ACAERN CC1=C(C)C(=O)N(C)C1=O 38887779 571861323 /nfs/dbraw/zinc/86/13/23/571861323.db2.gz BOFFSYCYDOFJBZ-UHFFFAOYSA-N 0 0 139.154 0.321 10 0 ACAERN COC1CN(C[C@H](O)C(F)(F)F)C1 379372403 571860655 /nfs/dbraw/zinc/86/06/55/571860655.db2.gz VIDTVFVRHIKCJX-LURJTMIESA-N 0 0 199.172 0.240 10 0 ACAERN CC[C@]1(C)C(=O)N[C@H]1OC(C)=O 38865262 571860658 /nfs/dbraw/zinc/86/06/58/571860658.db2.gz JWVXXZJBKRXLQH-JGVFFNPUSA-N 0 0 171.196 0.422 10 0 ACAERN ON=c1ccn(O)cc1 6119065 571861324 /nfs/dbraw/zinc/86/13/24/571861324.db2.gz YWXCPBOLRPNSNZ-UHFFFAOYSA-N 0 0 126.115 0.015 10 0 ACAERN CC[C@@H]1C[C@H]1N1CCC(=O)NCC1=O 233934596 571860698 /nfs/dbraw/zinc/86/06/98/571860698.db2.gz DXTRNQYOXQLQLJ-HTQZYQBOSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@H](O)CN1C(=O)OC[C@H]1C 6130054 571860701 /nfs/dbraw/zinc/86/07/01/571860701.db2.gz DQDLABREMRLREN-RITPCOANSA-N 0 0 159.185 0.208 10 0 ACAERN OCc1cnnn1CCCC(F)F 687865215 571860721 /nfs/dbraw/zinc/86/07/21/571860721.db2.gz VPKMWDCTWYHILZ-UHFFFAOYSA-N 0 0 191.181 0.816 10 0 ACAERN CO[C@@H](O)C(C)(F)F 38864296 571860751 /nfs/dbraw/zinc/86/07/51/571860751.db2.gz JCOBBKOVUVHKBF-GSVOUGTGSA-N 0 0 126.102 0.606 10 0 ACAERN Cc1sc2cncn2c1CNC=O 138911369 571860752 /nfs/dbraw/zinc/86/07/52/571860752.db2.gz ZFGXKPZPVKXSIC-UHFFFAOYSA-N 0 0 195.247 0.950 10 0 ACAERN NC(=O)Cc1ccc(O)cc1O 6092098 571860768 /nfs/dbraw/zinc/86/07/68/571860768.db2.gz RYKUFCHWCAZVNL-UHFFFAOYSA-N 0 0 167.164 0.126 10 0 ACAERN Cc1nc2cc[nH]c2c(=O)n1C 38865002 571860812 /nfs/dbraw/zinc/86/08/12/571860812.db2.gz SEQYMKQSBZLQSX-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN C[C@H]1O[C@@H]1[C@@H]1[C@H]2CCC(=O)[C@]21CO 38865660 571860831 /nfs/dbraw/zinc/86/08/31/571860831.db2.gz GXKBMIFTGNDAKY-IWSQBXEPSA-N 0 0 182.219 0.361 10 0 ACAERN C[C@H](C[NH+](C)C)n1cnc(C(=O)[O-])c1 300729841 571860832 /nfs/dbraw/zinc/86/08/32/571860832.db2.gz HYTGAWZWVNPBQP-SSDOTTSWSA-N 0 0 197.238 0.704 10 0 ACAERN CCOC1=CCC(=O)N1 38886906 571860859 /nfs/dbraw/zinc/86/08/59/571860859.db2.gz AQTGUCPZVMVPKA-UHFFFAOYSA-N 0 0 127.143 0.384 10 0 ACAERN Nc1nc(=O)c2ccccc2o1 38888135 571861253 /nfs/dbraw/zinc/86/12/53/571861253.db2.gz VRRIKQMIAFHSNY-UHFFFAOYSA-N 0 0 162.148 0.770 10 0 ACAERN [NH3+][C@@H]1C[C@H](CO)C[C@H]1F 38864394 571860879 /nfs/dbraw/zinc/86/08/79/571860879.db2.gz CMPNENMBOKEGCY-HSUXUTPPSA-N 0 0 133.166 0.054 10 0 ACAERN C[C@@H](C[NH+](C)C)n1cnc(C(=O)[O-])c1 300729842 571860927 /nfs/dbraw/zinc/86/09/27/571860927.db2.gz HYTGAWZWVNPBQP-ZETCQYMHSA-N 0 0 197.238 0.704 10 0 ACAERN CN(C)Nc1[nH+]ccc2c1ncn2C 234249850 571860928 /nfs/dbraw/zinc/86/09/28/571860928.db2.gz OQJXTTMGCFNANX-UHFFFAOYSA-N 0 0 191.238 0.857 10 0 ACAERN CC/C=C\OC[C@@H](O)CO 111420034 571860999 /nfs/dbraw/zinc/86/09/99/571860999.db2.gz WVRYFQNFOFQUFV-AVALRIAPSA-N 0 0 146.186 0.280 10 0 ACAERN CC/C=C\C(=O)Nc1nncn1C 379368669 571861009 /nfs/dbraw/zinc/86/10/09/571861009.db2.gz YUQSYBPRTPSZMF-PLNGDYQASA-N 0 0 180.211 0.720 10 0 ACAERN O[C@H](F)C(F)(F)F 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CCOC[C@@H](C)n1cnc(CO)c1 300731458 571865073 /nfs/dbraw/zinc/86/50/73/571865073.db2.gz IVURZRLGSBZXLM-MRVPVSSYSA-N 0 0 184.239 0.973 10 0 ACAERN CC(C)[C@@H](C)[C@H](O)c1nnnn1C 687871894 571865092 /nfs/dbraw/zinc/86/50/92/571865092.db2.gz BQNKILNXKONTFA-RQJHMYQMSA-N 0 0 184.243 0.536 10 0 ACAERN C[C@@](NC1CC1)(C(N)=O)C(F)(F)F 235384791 571865115 /nfs/dbraw/zinc/86/51/15/571865115.db2.gz FYQSRGDTFIOQJF-ZCFIWIBFSA-N 0 0 196.172 0.545 10 0 ACAERN Oc1ccc(C[C@H](O)[C@H]2CO2)cc1 38949924 571865143 /nfs/dbraw/zinc/86/51/43/571865143.db2.gz RLEVFVRTBZAULG-VHSXEESVSA-N 0 0 180.203 0.694 10 0 ACAERN O=C1O[C@H]2CCCC[C@H]2C1=O 38973001 571865165 /nfs/dbraw/zinc/86/51/65/571865165.db2.gz CFVWSGBGAOVBQK-RITPCOANSA-N 0 0 154.165 0.671 10 0 ACAERN Cc1cc(=O)[nH]c2n[n+]([O-])ccc12 687806339 571865171 /nfs/dbraw/zinc/86/51/71/571865171.db2.gz DJPSAXAWPVQFLE-UHFFFAOYSA-O 0 0 178.171 0.491 10 0 ACAERN OCCC[C@H]1CC[C@@H](O)O1 38972942 571865199 /nfs/dbraw/zinc/86/51/99/571865199.db2.gz DPIDVSRHOFGLBI-BQBZGAKWSA-N 0 0 146.186 0.256 10 0 ACAERN CCn1c(CO)nc2cccnc21 38973439 571865328 /nfs/dbraw/zinc/86/53/28/571865328.db2.gz CHCSPLGUESFDJR-UHFFFAOYSA-N 0 0 177.207 0.944 10 0 ACAERN COC(=O)N[C@H]1CCC(=O)O1 38973082 571865346 /nfs/dbraw/zinc/86/53/46/571865346.db2.gz USJAXCDLHLCULT-SCSAIBSYSA-N 0 0 159.141 0.006 10 0 ACAERN CC(=O)Nc1coc(COC(C)=O)n1 38974067 571865356 /nfs/dbraw/zinc/86/53/56/571865356.db2.gz IFLVQOXJVYKSKP-UHFFFAOYSA-N 0 0 198.178 0.696 10 0 ACAERN COCCOC[C@@H](NN)C(C)(C)C 234663144 571865380 /nfs/dbraw/zinc/86/53/80/571865380.db2.gz ILWWFHTVIRJLCZ-MRVPVSSYSA-N 0 0 190.287 0.527 10 0 ACAERN O=C1CCCSC(=S)N1 38973108 571865385 /nfs/dbraw/zinc/86/53/85/571865385.db2.gz OPBRPERBSVTDHE-UHFFFAOYSA-N 0 0 161.251 0.915 10 0 ACAERN CNC(=O)C1=CCC[C@@H]1C(C)(C)O 138960652 571865408 /nfs/dbraw/zinc/86/54/08/571865408.db2.gz NLWVFMARZTWKMP-QMMMGPOBSA-N 0 0 183.251 0.840 10 0 ACAERN CC(=O)c1c(C)cc2n(C)nnn12 38949846 571865411 /nfs/dbraw/zinc/86/54/11/571865411.db2.gz 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/nfs/dbraw/zinc/86/55/59/571865559.db2.gz CCCUZMASSJIXHH-ZETCQYMHSA-N 0 0 140.182 0.881 10 0 ACAERN CC[C@@H]1CO[C@H](CC(=O)[O-])C[NH2+]1 29333991 571865569 /nfs/dbraw/zinc/86/55/69/571865569.db2.gz HVQPRKAGYIETEV-RNFRBKRXSA-N 0 0 173.212 0.228 10 0 ACAERN CC[S@](=N)(=O)N1CCC[C@H]1CO 404534387 571865574 /nfs/dbraw/zinc/86/55/74/571865574.db2.gz BJWSSVVZWDKZFZ-JVXZTZIISA-N 0 0 192.284 0.425 10 0 ACAERN COc1c(N)nn(C)c(=O)c1Cl 38973780 571865582 /nfs/dbraw/zinc/86/55/82/571865582.db2.gz BTNUQQLQNPICQB-UHFFFAOYSA-N 0 0 189.602 0.025 10 0 ACAERN CCn1nncc1[C@H](CC1CC1)NN 300730219 571865598 /nfs/dbraw/zinc/86/55/98/571865598.db2.gz IEUWCJOCAHAJRN-QMMMGPOBSA-N 0 0 195.270 0.603 10 0 ACAERN CC(=O)O[C@H]1C(C)=CC(=O)N1C(C)=O 38974041 571865604 /nfs/dbraw/zinc/86/56/04/571865604.db2.gz CKVARQPCRPHDCK-VIFPVBQESA-N 0 0 197.190 0.211 10 0 ACAERN CC[C@H]1CO[C@@H](CC(=O)[O-])C[NH2+]1 29333986 571865607 /nfs/dbraw/zinc/86/56/07/571865607.db2.gz HVQPRKAGYIETEV-BQBZGAKWSA-N 0 0 173.212 0.228 10 0 ACAERN COC(=O)[C@H]1CC[C@@H](O)C[C@@H]1OC 38950373 571865611 /nfs/dbraw/zinc/86/56/11/571865611.db2.gz XSMUESFQQOBWBR-CSMHCCOUSA-N 0 0 188.223 0.335 10 0 ACAERN OCCC[C@@H]1CC[C@H](O)O1 38972939 571866852 /nfs/dbraw/zinc/86/68/52/571866852.db2.gz DPIDVSRHOFGLBI-RNFRBKRXSA-N 0 0 146.186 0.256 10 0 ACAERN CC(=S)OC[C@@H]1CCN(C)O1 147834453 571865641 /nfs/dbraw/zinc/86/56/41/571865641.db2.gz NBLVULWFWLCLTQ-ZETCQYMHSA-N 0 0 175.253 0.986 10 0 ACAERN COCCCc1ncc(CO)c(C)n1 300731501 571865672 /nfs/dbraw/zinc/86/56/72/571865672.db2.gz IXYDASFKOVYEGY-UHFFFAOYSA-N 0 0 196.250 0.856 10 0 ACAERN COC(=O)CC[C@H]1CC=NO1 144783520 571865705 /nfs/dbraw/zinc/86/57/05/571865705.db2.gz DKNYKYCCHQENPR-LURJTMIESA-N 0 0 157.169 0.714 10 0 ACAERN CC(C)C[C@@H]([NH3+])[P@@H](=O)[O-] 29324841 571865717 /nfs/dbraw/zinc/86/57/17/571865717.db2.gz HAWLEDDGXGWVSH-YFKPBYRVSA-N 0 0 151.146 0.784 10 0 in-vivo ACAERN COC1(OC)CC[C@@]1(O)c1ccc[nH]1 711023863 571865725 /nfs/dbraw/zinc/86/57/25/571865725.db2.gz DQSWHOJCFBKGFZ-SECBINFHSA-N 0 0 197.234 0.985 10 0 ACAERN NS(=O)(=O)[C@@H]1Cc2ccccc2O1 144733546 571865807 /nfs/dbraw/zinc/86/58/07/571865807.db2.gz PADNGPKSJFJCGS-MRVPVSSYSA-N 0 0 199.231 0.236 10 0 ACAERN CC1(C)C(=O)[C@H](CCO)C[C@H]1CO 38950278 571865810 /nfs/dbraw/zinc/86/58/10/571865810.db2.gz LOLUFIQDPBCWCE-SFYZADRCSA-N 0 0 186.251 0.593 10 0 ACAERN CO[C@@]1(C)CC(=O)COCCO1 38949693 571865812 /nfs/dbraw/zinc/86/58/12/571865812.db2.gz INWKBJOYGLVWCZ-MRVPVSSYSA-N 0 0 174.196 0.355 10 0 ACAERN COCC[C@H](C)C(=O)[C@H](O)C1CC1 234660901 571865863 /nfs/dbraw/zinc/86/58/63/571865863.db2.gz OYRPAZHNUWAYTE-OIBJUYFYSA-N 0 0 186.251 0.999 10 0 ACAERN CC(=O)Oc1ncccn1 38890808 571865920 /nfs/dbraw/zinc/86/59/20/571865920.db2.gz IRFJWPIUSBTZNR-UHFFFAOYSA-N 0 0 138.126 0.402 10 0 ACAERN COCCCCCNc1n[nH]c(N)n1 234668440 571865921 /nfs/dbraw/zinc/86/59/21/571865921.db2.gz KHKIECXORZAWFO-UHFFFAOYSA-N 0 0 199.258 0.616 10 0 ACAERN COCC(COC)n1ccnn1 144774179 571865947 /nfs/dbraw/zinc/86/59/47/571865947.db2.gz ZHVUEYREUZAMNR-UHFFFAOYSA-N 0 0 171.200 0.112 10 0 ACAERN CC1(C)C(=O)[C@H](CCO)C[C@@H]1CO 38950280 571865960 /nfs/dbraw/zinc/86/59/60/571865960.db2.gz LOLUFIQDPBCWCE-HTQZYQBOSA-N 0 0 186.251 0.593 10 0 ACAERN O=S(=O)(NO)c1cccs1 38973481 571865991 /nfs/dbraw/zinc/86/59/91/571865991.db2.gz MUGHVNGHXZSKPS-UHFFFAOYSA-N 0 0 179.222 0.416 10 0 ACAERN CCc1c[nH]c2nc(N)nc(N)c12 38949823 571866032 /nfs/dbraw/zinc/86/60/32/571866032.db2.gz JRNBKJIRZOVGBO-UHFFFAOYSA-N 0 0 177.211 0.685 10 0 ACAERN COC(=O)[C@@H]1CCCCCC(=O)N1 38973646 571866046 /nfs/dbraw/zinc/86/60/46/571866046.db2.gz ASHUSPPMCWYLQV-ZETCQYMHSA-N 0 0 185.223 0.608 10 0 ACAERN CCCc1c(N)o[n-][n+]1=O 687806320 571866052 /nfs/dbraw/zinc/86/60/52/571866052.db2.gz YUQLAOHVIXOAJC-UHFFFAOYSA-N 0 0 144.154 0.057 10 0 ACAERN CCCOCc1ncc(N)c(=O)[nH]1 300731894 571866069 /nfs/dbraw/zinc/86/60/69/571866069.db2.gz JCYFKWSXELOZRN-UHFFFAOYSA-N 0 0 183.211 0.691 10 0 ACAERN COCCCC(=O)CCCO 234664873 571866071 /nfs/dbraw/zinc/86/60/71/571866071.db2.gz UJHWZISOZLVIPH-UHFFFAOYSA-N 0 0 160.213 0.755 10 0 ACAERN COCC[C@H](C)C(=O)[C@@H](O)C1CC1 234660169 571866098 /nfs/dbraw/zinc/86/60/98/571866098.db2.gz OYRPAZHNUWAYTE-XVKPBYJWSA-N 0 0 186.251 0.999 10 0 ACAERN C[C@H]1CCc2c(nc(N)[nH]c2=O)C1 38949907 571866099 /nfs/dbraw/zinc/86/60/99/571866099.db2.gz FXZWPEBMCKQVQX-YFKPBYRVSA-N 0 0 179.223 0.477 10 0 ACAERN Nc1nnc2oc3cccnc3n12 38973383 571866131 /nfs/dbraw/zinc/86/61/31/571866131.db2.gz VMYGMIMVCFXRHT-UHFFFAOYSA-N 0 0 175.151 0.453 10 0 ACAERN O=C1O[C@H]2CCCC[C@@H]2C1=O 38973003 571866146 /nfs/dbraw/zinc/86/61/46/571866146.db2.gz CFVWSGBGAOVBQK-WDSKDSINSA-N 0 0 154.165 0.671 10 0 ACAERN O=C1[C@@H]2C=C[C@@H](C2)[C@@H]1CO 38972878 571866160 /nfs/dbraw/zinc/86/61/60/571866160.db2.gz NFOWLWUQKPUSLW-XVMARJQXSA-N 0 0 138.166 0.370 10 0 ACAERN COC(=O)C1=CO[C@H](O)[C@H]2CCC[C@H]12 6379176 571866186 /nfs/dbraw/zinc/86/61/86/571866186.db2.gz JJEMVUJVOWYGOA-BYULHYEWSA-N 0 0 198.218 0.808 10 0 ACAERN O=C1O[C@@H]2CCCC[C@H]2C1=O 38973000 571866207 /nfs/dbraw/zinc/86/62/07/571866207.db2.gz CFVWSGBGAOVBQK-PHDIDXHHSA-N 0 0 154.165 0.671 10 0 ACAERN COC(=O)C1=CO[C@@H](O)[C@@H]2CCC[C@H]12 6379185 571866212 /nfs/dbraw/zinc/86/62/12/571866212.db2.gz JJEMVUJVOWYGOA-NYNCVSEMSA-N 0 0 198.218 0.808 10 0 ACAERN COC(=O)[C@H]1C=C[C@H]2[C@@H]1C[C@@H](O)[C@@H]2C 38950907 571866215 /nfs/dbraw/zinc/86/62/15/571866215.db2.gz TUWMKMMLSFJVQI-FHNUBNKASA-N 0 0 196.246 0.979 10 0 ACAERN CCn1cc([C@H]2C[C@@H]2CO)cn1 234256928 571866235 /nfs/dbraw/zinc/86/62/35/571866235.db2.gz SHFBWUDEJJQLMT-APPZFPTMSA-N 0 0 166.224 0.999 10 0 ACAERN COC(=O)N[C@@H]1CCC(=O)O1 38973081 571866271 /nfs/dbraw/zinc/86/62/71/571866271.db2.gz USJAXCDLHLCULT-BYPYZUCNSA-N 0 0 159.141 0.006 10 0 ACAERN CCOC(=O)[C@@H](O)[C@H]1C=CCC1 144673610 571866254 /nfs/dbraw/zinc/86/62/54/571866254.db2.gz BVRGPBQOVCMAPN-YUMQZZPRSA-N 0 0 170.208 0.877 10 0 ACAERN O=CN[C@H]1CCc2sccc2C1=O 38973981 571866258 /nfs/dbraw/zinc/86/62/58/571866258.db2.gz JQMYBNUSDFISIY-ZETCQYMHSA-N 0 0 195.243 0.992 10 0 ACAERN C[P@@](=O)([O-])C1CC[NH2+]CC1 29347826 571866259 /nfs/dbraw/zinc/86/62/59/571866259.db2.gz LGQHBIWTYQRROZ-UHFFFAOYSA-N 0 0 163.157 0.639 10 0 ACAERN COC(=O)[C@H]1CCCCCC(=O)N1 38973647 571866261 /nfs/dbraw/zinc/86/62/61/571866261.db2.gz ASHUSPPMCWYLQV-SSDOTTSWSA-N 0 0 185.223 0.608 10 0 ACAERN COC[C@@H](CN(C)C(=O)OC)OC 144748283 571866318 /nfs/dbraw/zinc/86/63/18/571866318.db2.gz KMGPNXLQMFQPMF-SSDOTTSWSA-N 0 0 191.227 0.346 10 0 ACAERN CC(C)C[C@H]([NH3+])[P@@H](=O)[O-] 29324846 571866334 /nfs/dbraw/zinc/86/63/34/571866334.db2.gz HAWLEDDGXGWVSH-RXMQYKEDSA-N 0 0 151.146 0.784 10 0 in-vivo ACAERN OCCC[C@H]1CC[C@H](O)O1 38972941 571866342 /nfs/dbraw/zinc/86/63/42/571866342.db2.gz DPIDVSRHOFGLBI-NKWVEPMBSA-N 0 0 146.186 0.256 10 0 ACAERN COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1O2 38973668 571866347 /nfs/dbraw/zinc/86/63/47/571866347.db2.gz CPQQYPDGFNHKHF-LXGUWJNJSA-N 0 0 186.207 0.088 10 0 ACAERN CN(C)c1nc(N)c2c(n1)CCOC2 234257620 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/nfs/dbraw/zinc/87/24/29/571872429.db2.gz DSRIFQOGAKVMES-UHFFFAOYSA-N 0 0 186.174 0.516 10 0 ACAERN CC1=C[C@H](C)C(=O)NC1=O 39051503 571872438 /nfs/dbraw/zinc/87/24/38/571872438.db2.gz JYPMYDDYZBMSMI-BYPYZUCNSA-N 0 0 139.154 0.225 10 0 ACAERN CC[C@]1(C(=O)[O-])CCSC[C@H]1[NH3+] 214577536 571872482 /nfs/dbraw/zinc/87/24/82/571872482.db2.gz CXUGHZYUYGHFNM-SVRRBLITSA-N 0 0 189.280 0.932 10 0 ACAERN CN(N)C(=N)c1ccccn1 39050593 571872562 /nfs/dbraw/zinc/87/25/62/571872562.db2.gz KPNFCPYSIJZDLR-UHFFFAOYSA-N 0 0 150.185 0.212 10 0 ACAERN C[C@H]1C[C@@]1(O)c1ccncn1 39053134 571872577 /nfs/dbraw/zinc/87/25/77/571872577.db2.gz OCSIQUKCJSQBIT-XPUUQOCRSA-N 0 0 150.181 0.704 10 0 ACAERN C[NH+](C)[C@@H](C(=O)[O-])[C@H]1CCCS1 214576896 571872578 /nfs/dbraw/zinc/87/25/78/571872578.db2.gz UCMMROMWKAPLSZ-RNFRBKRXSA-N 0 0 189.280 0.897 10 0 ACAERN ONc1cc(Cl)ncn1 39052862 571872585 /nfs/dbraw/zinc/87/25/85/571872585.db2.gz LQEBLADPDKVLSY-UHFFFAOYSA-N 0 0 145.549 0.931 10 0 ACAERN 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163.242 0.540 10 0 ACAERN Cc1[nH]cc(C)c(=O)c1O 39051129 571872646 /nfs/dbraw/zinc/87/26/46/571872646.db2.gz WFFOVSZIZLNKDK-UHFFFAOYSA-N 0 0 139.154 0.697 10 0 ACAERN CCn1nncc1S[C@@H](C)CO 300749265 571872654 /nfs/dbraw/zinc/87/26/54/571872654.db2.gz FSLNNCAWFMSKAC-LURJTMIESA-N 0 0 187.268 0.771 10 0 ACAERN CCS[C@@H](C)[C@H]([NH3+])C(=O)[O-] 39058375 571872698 /nfs/dbraw/zinc/87/26/98/571872698.db2.gz QPYUHWMZRBTZGU-WHFBIAKZSA-N 0 0 163.242 0.540 10 0 ACAERN C[C@H]1[C@H](O)OC[C@@H]1C(=O)CF 39054796 571872715 /nfs/dbraw/zinc/87/27/15/571872715.db2.gz IMPPJJOYCISPLH-JCGDXUMPSA-N 0 0 162.160 0.126 10 0 ACAERN CCOC(=O)[C@@H](F)SCC(N)=O 300749246 571872753 /nfs/dbraw/zinc/87/27/53/571872753.db2.gz FQNSYCPYSYORPU-YFKPBYRVSA-N 0 0 195.215 0.064 10 0 ACAERN CCn1nncc1[C@H](NN)C(F)F 300749706 571872764 /nfs/dbraw/zinc/87/27/64/571872764.db2.gz QSCSRTRZXHSDEK-YFKPBYRVSA-N 0 0 191.185 0.068 10 0 ACAERN CCn1nncc1S[C@H](C)CO 300749266 571872774 /nfs/dbraw/zinc/87/27/74/571872774.db2.gz FSLNNCAWFMSKAC-ZCFIWIBFSA-N 0 0 187.268 0.771 10 0 ACAERN Cc1ncc2nn(C)nc2n1 39053194 571872815 /nfs/dbraw/zinc/87/28/15/571872815.db2.gz GKQXJANQMGMMKT-UHFFFAOYSA-N 0 0 149.157 0.067 10 0 ACAERN CN1C(=O)SC[C@]1(C)O 39059042 571872862 /nfs/dbraw/zinc/87/28/62/571872862.db2.gz ZUFRNFKJVSAWHE-YFKPBYRVSA-N 0 0 147.199 0.494 10 0 ACAERN CCOC(=O)N(C)CCOCCO 301047388 571872893 /nfs/dbraw/zinc/87/28/93/571872893.db2.gz PLRJXVCLPFQVAR-UHFFFAOYSA-N 0 0 191.227 0.084 10 0 ACAERN COCCCC(=O)[C@@H](O)C1CC1 234673754 571872923 /nfs/dbraw/zinc/87/29/23/571872923.db2.gz QYELZBOAETVNKJ-VIFPVBQESA-N 0 0 172.224 0.753 10 0 ACAERN COCCONC(=O)C=C(C)C 300749982 571872927 /nfs/dbraw/zinc/87/29/27/571872927.db2.gz FZFWLZXDQZZVAZ-UHFFFAOYSA-N 0 0 173.212 0.647 10 0 ACAERN CC(C)(O)C1CCN(N)CC1 144930176 571872946 /nfs/dbraw/zinc/87/29/46/571872946.db2.gz LOQFHKPHGORAOU-UHFFFAOYSA-N 0 0 158.245 0.343 10 0 ACAERN CCS[C@H](C)[C@H]([NH3+])C(=O)[O-] 39058376 571872955 /nfs/dbraw/zinc/87/29/55/571872955.db2.gz QPYUHWMZRBTZGU-UHNVWZDZSA-N 0 0 163.242 0.540 10 0 ACAERN NOCC1CCC(O)CC1 39058874 571872958 /nfs/dbraw/zinc/87/29/58/571872958.db2.gz LADTYAOFOYVRBC-UHFFFAOYSA-N 0 0 145.202 0.428 10 0 ACAERN C[C@@H]1[C@@H](O)OC[C@@H]1C(=O)CF 39054797 571872962 /nfs/dbraw/zinc/87/29/62/571872962.db2.gz IMPPJJOYCISPLH-VPLCAKHXSA-N 0 0 162.160 0.126 10 0 ACAERN CCC1=N/C(=C\N(C)C)C(=O)O1 39058675 571872984 /nfs/dbraw/zinc/87/29/84/571872984.db2.gz DYPQYTGUYATXBD-WAYWQWQTSA-N 0 0 168.196 0.755 10 0 ACAERN O=NC1C(=O)N=CNC1=O 39052945 571873021 /nfs/dbraw/zinc/87/30/21/571873021.db2.gz PYQOHTIPSPHYEO-UHFFFAOYSA-N 0 0 141.086 0.286 10 0 ACAERN CN(C#N)c1ncccn1 39052846 571873037 /nfs/dbraw/zinc/87/30/37/571873037.db2.gz KVLOEMSITKOAJZ-UHFFFAOYSA-N 0 0 134.142 0.394 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1ccncn1 39053133 571873052 /nfs/dbraw/zinc/87/30/52/571873052.db2.gz OCSIQUKCJSQBIT-SVRRBLITSA-N 0 0 150.181 0.704 10 0 ACAERN CC(C)[C@@H]1C[C@H](O)ON1C 39058922 571873068 /nfs/dbraw/zinc/87/30/68/571873068.db2.gz SFMPWKBRDGXCSN-NKWVEPMBSA-N 0 0 145.202 0.597 10 0 ACAERN C[S@](=O)CCF 78634615 571873123 /nfs/dbraw/zinc/87/31/23/571873123.db2.gz YOKJQTQRIAJHJN-ZCFIWIBFSA-N 0 0 110.153 0.334 10 0 ACAERN O[C@@H]1N[C@@H](O)c2ccccc21 39059313 571873138 /nfs/dbraw/zinc/87/31/38/571873138.db2.gz CJKLUMPOZDSVKY-YUMQZZPRSA-N 0 0 151.165 0.272 10 0 ACAERN CCOCCO[C@H](C)CO 196131147 571873149 /nfs/dbraw/zinc/87/31/49/571873149.db2.gz ODQIKAHDGYZYSH-SSDOTTSWSA-N 0 0 148.202 0.420 10 0 ACAERN COC1(OC)CCOC(=O)N[C@H]1C 196132520 571873168 /nfs/dbraw/zinc/87/31/68/571873168.db2.gz IMWNDQTVVMYNCO-LURJTMIESA-N 0 0 189.211 0.494 10 0 ACAERN Cc1cncnc1N(C)C 39053090 571873381 /nfs/dbraw/zinc/87/33/81/571873381.db2.gz TVMHUVCVCURICF-UHFFFAOYSA-N 0 0 137.186 0.851 10 0 ACAERN CC1(C)C[C@@](C)(O)[C@@H](O)O1 39058994 571873387 /nfs/dbraw/zinc/87/33/87/571873387.db2.gz UYDOHJREVAMJSM-CAHLUQPWSA-N 0 0 146.186 0.255 10 0 ACAERN NS(=O)(=O)[C@@H]1CCCCCC1=O 39054069 571873434 /nfs/dbraw/zinc/87/34/34/571873434.db2.gz VYVHBEDXEGDWNT-SSDOTTSWSA-N 0 0 191.252 0.177 10 0 ACAERN C[C@H]1[C@@H](O)OC[C@@H]1C(=O)CF 39054795 571873442 /nfs/dbraw/zinc/87/34/42/571873442.db2.gz IMPPJJOYCISPLH-ZDLURKLDSA-N 0 0 162.160 0.126 10 0 ACAERN C[C@H]1SC(=O)N(C)[C@H]1O 39059046 571873452 /nfs/dbraw/zinc/87/34/52/571873452.db2.gz ARHGJXNEMMBPRN-DMTCNVIQSA-N 0 0 147.199 0.492 10 0 ACAERN CN1C(=O)SC[C@@]1(C)O 39059043 571873454 /nfs/dbraw/zinc/87/34/54/571873454.db2.gz ZUFRNFKJVSAWHE-RXMQYKEDSA-N 0 0 147.199 0.494 10 0 ACAERN CC(C)[C@H]1C[C@@H](O)ON1C 39058925 571873471 /nfs/dbraw/zinc/87/34/71/571873471.db2.gz SFMPWKBRDGXCSN-RQJHMYQMSA-N 0 0 145.202 0.597 10 0 ACAERN CC1(C)C[C@](C)(O)[C@H](O)O1 39058993 571873478 /nfs/dbraw/zinc/87/34/78/571873478.db2.gz UYDOHJREVAMJSM-VDTYLAMSSA-N 0 0 146.186 0.255 10 0 ACAERN Cc1ccc[n+]([O-])c1CO 39050582 571873518 /nfs/dbraw/zinc/87/35/18/571873518.db2.gz NGVKIYSYKNANTH-UHFFFAOYSA-N 0 0 139.154 0.121 10 0 ACAERN c1cc2c(cn1)C2 39050385 571873527 /nfs/dbraw/zinc/87/35/27/571873527.db2.gz FHUKNSLAVUUQBX-UHFFFAOYSA-N 0 0 91.113 0.986 10 0 ACAERN COCCOC[C@@H](O)C1CCC1 234673060 571873530 /nfs/dbraw/zinc/87/35/30/571873530.db2.gz UNROARSFFZKXGY-SECBINFHSA-N 0 0 174.240 0.810 10 0 ACAERN CC(C)[N@@H+]1CC2CC1(C(=O)[O-])C2 39058716 571873539 /nfs/dbraw/zinc/87/35/39/571873539.db2.gz ZJBIINNVGBJUTC-UHFFFAOYSA-N 0 0 169.224 0.944 10 0 ACAERN c1ccc2c(c1)ncc1nnnn12 6666531 571873547 /nfs/dbraw/zinc/87/35/47/571873547.db2.gz LGMVEBQKPYIMMI-UHFFFAOYSA-N 0 0 171.163 0.673 10 0 ACAERN CCn1nncc1[C@H](NN)C1CC1 300747809 571873550 /nfs/dbraw/zinc/87/35/50/571873550.db2.gz PXMAUBDTPFIVEQ-MRVPVSSYSA-N 0 0 181.243 0.212 10 0 ACAERN COC1CC(O)(COC(C)C)C1 234673191 571873566 /nfs/dbraw/zinc/87/35/66/571873566.db2.gz FYSNEJITUMHGOR-UHFFFAOYSA-N 0 0 174.240 0.951 10 0 ACAERN O=c1cc(O)cc2c(c1)CC2 39059102 571873595 /nfs/dbraw/zinc/87/35/95/571873595.db2.gz PWLQRSVAXGPPTL-UHFFFAOYSA-N 0 0 148.161 0.851 10 0 ACAERN C=Cn1cc(CNOCCOC)cn1 234672460 571873607 /nfs/dbraw/zinc/87/36/07/571873607.db2.gz VDTDGUAQVBGEHO-UHFFFAOYSA-N 0 0 197.238 0.651 10 0 ACAERN C[C@@H](C(=O)[O-])n1cccc1C[NH3+] 39058703 571873654 /nfs/dbraw/zinc/87/36/54/571873654.db2.gz TWMNPOKXPYZGGD-LURJTMIESA-N 0 0 168.196 0.592 10 0 ACAERN CCS[C@H](C)[C@@H]([NH3+])C(=O)[O-] 39058378 571873710 /nfs/dbraw/zinc/87/37/10/571873710.db2.gz QPYUHWMZRBTZGU-RFZPGFLSSA-N 0 0 163.242 0.540 10 0 ACAERN COCCCC(=O)[C@@H](O)C(C)C 234673703 571873757 /nfs/dbraw/zinc/87/37/57/571873757.db2.gz CFPYXYBXYPYJJT-VIFPVBQESA-N 0 0 174.240 0.999 10 0 ACAERN O[C@H]1N[C@H](O)c2ccccc21 39059312 571873760 /nfs/dbraw/zinc/87/37/60/571873760.db2.gz CJKLUMPOZDSVKY-HTQZYQBOSA-N 0 0 151.165 0.272 10 0 ACAERN CCOCCc1ncc(N)c(=O)[nH]1 300747474 571873809 /nfs/dbraw/zinc/87/38/09/571873809.db2.gz PQFXKFBZJQYWQD-UHFFFAOYSA-N 0 0 183.211 0.343 10 0 ACAERN CC1(CC[N@@H+]2CC[C@H]2C(=O)[O-])COC1 216077727 571873833 /nfs/dbraw/zinc/87/38/33/571873833.db2.gz JBHITSLFUMSWIY-QMMMGPOBSA-N 0 0 199.250 0.572 10 0 ACAERN Cc1cc(Cl)[nH]c(=O)n1 39052124 571873869 /nfs/dbraw/zinc/87/38/69/571873869.db2.gz XXRANIZVRMJFTH-UHFFFAOYSA-N 0 0 144.561 0.732 10 0 ACAERN CC(C)[C@H]1C[C@H](O)ON1C 39058923 571873882 /nfs/dbraw/zinc/87/38/82/571873882.db2.gz SFMPWKBRDGXCSN-RNFRBKRXSA-N 0 0 145.202 0.597 10 0 ACAERN C[C@@H]1C[C@]1(O)c1ccncn1 39053131 571873893 /nfs/dbraw/zinc/87/38/93/571873893.db2.gz OCSIQUKCJSQBIT-HTRCEHHLSA-N 0 0 150.181 0.704 10 0 ACAERN Cc1nc(N)nc2c[nH]nc12 39053040 571873908 /nfs/dbraw/zinc/87/39/08/571873908.db2.gz RDKGIHJXRXCQKJ-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN CCc1c[nH]c(=O)cc1N 39054457 571873914 /nfs/dbraw/zinc/87/39/14/571873914.db2.gz QSMRMKAEISVVHE-UHFFFAOYSA-N 0 0 138.170 0.520 10 0 ACAERN CCOc1cnc(=O)[nH]c1 39053221 571874058 /nfs/dbraw/zinc/87/40/58/571874058.db2.gz LHWAEYGLDRMZJN-UHFFFAOYSA-N 0 0 140.142 0.169 10 0 ACAERN CCc1nc(CCOC)ncc1CO 300748499 571874084 /nfs/dbraw/zinc/87/40/84/571874084.db2.gz QEGPYHPBAOSTCA-UHFFFAOYSA-N 0 0 196.250 0.720 10 0 ACAERN COCCONCc1nnc(C)o1 234672650 571874119 /nfs/dbraw/zinc/87/41/19/571874119.db2.gz DVJFFTQSTUCXIN-UHFFFAOYSA-N 0 0 187.199 0.046 10 0 ACAERN COC[C@@H](C)Oc1cc(=O)[nH]cn1 234674134 571874147 /nfs/dbraw/zinc/87/41/47/571874147.db2.gz LKVRLCFXVNUYGG-ZCFIWIBFSA-N 0 0 184.195 0.184 10 0 ACAERN CCn1nncc1CC[C@@H](C)O 300750402 571874152 /nfs/dbraw/zinc/87/41/52/571874152.db2.gz GIWUHAVFURTSLF-SSDOTTSWSA-N 0 0 169.228 0.611 10 0 ACAERN C[C@H]1C=CCC(C=O)=N1 39050554 571874174 /nfs/dbraw/zinc/87/41/74/571874174.db2.gz JZHGVQFDUCMTBB-LURJTMIESA-N 0 0 123.155 0.975 10 0 ACAERN COCCONCc1noc(C)n1 234672745 571874181 /nfs/dbraw/zinc/87/41/81/571874181.db2.gz PHUJPTPYVOTPFG-UHFFFAOYSA-N 0 0 187.199 0.046 10 0 ACAERN O=C1CNC(=S)N1 111920023 571874206 /nfs/dbraw/zinc/87/42/06/571874206.db2.gz UJFYIJMRDOVBTA-UHFFFAOYSA-N 0 0 116.145 0.404 10 0 ACAERN O=C1CNC(=S)NC1=O 39052557 571874244 /nfs/dbraw/zinc/87/42/44/571874244.db2.gz WRROYQPJEAZQFA-UHFFFAOYSA-N 0 0 144.155 0.138 10 0 ACAERN Cc1ccnc(NO)n1 39052764 571874251 /nfs/dbraw/zinc/87/42/51/571874251.db2.gz DOYUDUFQUHKIAF-UHFFFAOYSA-N 0 0 125.131 0.586 10 0 ACAERN COCC[C@H](C)[NH2+]C/C=C/C(=O)[O-] 234673957 571874258 /nfs/dbraw/zinc/87/42/58/571874258.db2.gz OOHGWSDWUXMQSN-RTMURIBGSA-N 0 0 187.239 0.642 10 0 ACAERN NN1CC2(CCCC2)OC1=O 205451265 571874300 /nfs/dbraw/zinc/87/43/00/571874300.db2.gz PDZUOSAXVZSPMI-UHFFFAOYSA-N 0 0 156.185 0.625 10 0 ACAERN Cc1c[nH]c(=O)n2cnnc12 39059201 571874303 /nfs/dbraw/zinc/87/43/03/571874303.db2.gz BEBNOODVABQGSP-UHFFFAOYSA-N 0 0 150.141 0.138 10 0 ACAERN C[C@@H]1[C@H](O)OC[C@@H]1C(=O)CF 39054798 571874356 /nfs/dbraw/zinc/87/43/56/571874356.db2.gz IMPPJJOYCISPLH-KZLJYQGOSA-N 0 0 162.160 0.126 10 0 ACAERN O[C@@H]1N[C@H](O)c2ccccc21 39059311 571874378 /nfs/dbraw/zinc/87/43/78/571874378.db2.gz CJKLUMPOZDSVKY-OCAPTIKFSA-N 0 0 151.165 0.272 10 0 ACAERN Cc1nc(F)c(C)c(=O)[nH]1 39053521 571874398 /nfs/dbraw/zinc/87/43/98/571874398.db2.gz XOOOUPROLLDILY-UHFFFAOYSA-N 0 0 142.133 0.526 10 0 ACAERN CC(C)[C@@H]1C[C@@H](O)ON1C 39058924 571874419 /nfs/dbraw/zinc/87/44/19/571874419.db2.gz SFMPWKBRDGXCSN-BQBZGAKWSA-N 0 0 145.202 0.597 10 0 ACAERN CCOC(=O)[C@H](F)SCC(N)=O 300749245 571874421 /nfs/dbraw/zinc/87/44/21/571874421.db2.gz FQNSYCPYSYORPU-RXMQYKEDSA-N 0 0 195.215 0.064 10 0 ACAERN Cc1cc(C)c(CN)[n+]([O-])c1 39059334 571874423 /nfs/dbraw/zinc/87/44/23/571874423.db2.gz NFSIEBXDKVZGFQ-UHFFFAOYSA-N 0 0 152.197 0.396 10 0 ACAERN CC1=C(n2ccnn2)C(=O)OC1 39058469 571874441 /nfs/dbraw/zinc/87/44/41/571874441.db2.gz SCXVQSQRYXGDMD-UHFFFAOYSA-N 0 0 165.152 0.066 10 0 ACAERN COCCOC[C@@H](O)C1=CCCO1 234672908 571874444 /nfs/dbraw/zinc/87/44/44/571874444.db2.gz SFMFRVYNROHJFD-MRVPVSSYSA-N 0 0 188.223 0.315 10 0 ACAERN OCCCCNc1ccncn1 113361366 571874467 /nfs/dbraw/zinc/87/44/67/571874467.db2.gz NUXNTGFWYJPKTI-UHFFFAOYSA-N 0 0 167.212 0.661 10 0 ACAERN C[S@@](=O)CCF 78634612 571874476 /nfs/dbraw/zinc/87/44/76/571874476.db2.gz YOKJQTQRIAJHJN-LURJTMIESA-N 0 0 110.153 0.334 10 0 ACAERN COC(=O)/C=C/C[C@@H](O)C[C@H](C)O 111959157 571874502 /nfs/dbraw/zinc/87/45/02/571874502.db2.gz BDDVHVHAPPZGRH-IQPYVPGXSA-N 0 0 188.223 0.238 10 0 ACAERN C[C@H]1C[C@]1(O)c1ccncn1 39053132 571874512 /nfs/dbraw/zinc/87/45/12/571874512.db2.gz OCSIQUKCJSQBIT-POYBYMJQSA-N 0 0 150.181 0.704 10 0 ACAERN CC(=O)C[C@@H](O)C(F)(F)F 6614265 571874521 /nfs/dbraw/zinc/87/45/21/571874521.db2.gz UBWZSKZWMGUOHL-SCSAIBSYSA-N 0 0 156.103 0.889 10 0 ACAERN c1nc2c(c3c1C3)C2 39050383 571874527 /nfs/dbraw/zinc/87/45/27/571874527.db2.gz JOBLSRMHWACYGY-UHFFFAOYSA-N 0 0 103.124 0.890 10 0 ACAERN CNC(=O)c1c(NC)[nH]c(C)cc1=O 6666802 571874567 /nfs/dbraw/zinc/87/45/67/571874567.db2.gz GLKLLMYYDBBBER-UHFFFAOYSA-N 0 0 195.222 0.085 10 0 ACAERN C=Cc1cnc(=O)[nH]c1 39052445 571874576 /nfs/dbraw/zinc/87/45/76/571874576.db2.gz QDGYQGKEPABCFB-UHFFFAOYSA-N 0 0 122.127 0.413 10 0 ACAERN CCn1nncc1CC[C@H](C)O 300750404 571874593 /nfs/dbraw/zinc/87/45/93/571874593.db2.gz GIWUHAVFURTSLF-ZETCQYMHSA-N 0 0 169.228 0.611 10 0 ACAERN COC1CC([NH2+]CC2CC2)(C(=O)[O-])C1 234680455 571875740 /nfs/dbraw/zinc/87/57/40/571875740.db2.gz UGLAJEFZOSHDSU-UHFFFAOYSA-N 0 0 199.250 0.618 10 0 ACAERN CCn1nncc1[C@@H](NN)C(F)F 300749705 571874626 /nfs/dbraw/zinc/87/46/26/571874626.db2.gz QSCSRTRZXHSDEK-RXMQYKEDSA-N 0 0 191.185 0.068 10 0 ACAERN COCCCc1ncc(N)c(C)n1 300749754 571874631 /nfs/dbraw/zinc/87/46/31/571874631.db2.gz QUJPHZGQQYZFQO-UHFFFAOYSA-N 0 0 181.239 0.946 10 0 ACAERN c1ccc(-n2ccnn2)nc1 39051790 571874710 /nfs/dbraw/zinc/87/47/10/571874710.db2.gz CPUDLFSMVVGOOP-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN [NH3+][C@H]1CC[C@H](OS(=O)(=O)[O-])CC1 714065297 571877137 /nfs/dbraw/zinc/87/71/37/571877137.db2.gz XIVRLDKKDQXLHE-IZLXSQMJSA-N 0 0 195.240 0.076 10 0 ACAERN CCCCC1(S(N)(=O)=O)CC1 39053946 571874767 /nfs/dbraw/zinc/87/47/67/571874767.db2.gz FMNFLXZVZGRBPL-UHFFFAOYSA-N 0 0 177.269 0.998 10 0 ACAERN CCC1(CC)C(=O)N(C)C(=O)N=C1N 6634735 571874777 /nfs/dbraw/zinc/87/47/77/571874777.db2.gz KLPAMIJGFUBRLM-UHFFFAOYSA-N 0 0 197.238 0.742 10 0 ACAERN OC1(c2ccncn2)CC1 39053075 571874862 /nfs/dbraw/zinc/87/48/62/571874862.db2.gz GZPIALPTFLEEOD-UHFFFAOYSA-N 0 0 136.154 0.458 10 0 ACAERN Cc1ccc(CO)[n+]([O-])c1 39050584 571874893 /nfs/dbraw/zinc/87/48/93/571874893.db2.gz HMDHDSKVWJOJDD-UHFFFAOYSA-N 0 0 139.154 0.121 10 0 ACAERN C[C@@H]1SC(=O)N(C)[C@H]1O 39059047 571874918 /nfs/dbraw/zinc/87/49/18/571874918.db2.gz ARHGJXNEMMBPRN-IMJSIDKUSA-N 0 0 147.199 0.492 10 0 ACAERN Cc1cc(=O)c(O)ccc1N 39059288 571874921 /nfs/dbraw/zinc/87/49/21/571874921.db2.gz WRIFEPMYCKIQSN-UHFFFAOYSA-N 0 0 151.165 0.643 10 0 ACAERN CN1O[C@@H]1c1ccccn1 39051084 571874927 /nfs/dbraw/zinc/87/49/27/571874927.db2.gz KXQVVYCKAWKJAA-YOXFSPIKSA-N 0 0 136.154 0.957 10 0 ACAERN CCOCC[C@@H](O)c1nnc(C)n1C 400466296 571874944 /nfs/dbraw/zinc/87/49/44/571874944.db2.gz OHHWCDQNTPSASX-MRVPVSSYSA-N 0 0 199.254 0.584 10 0 ACAERN COC[C@@H](C)CNCc1noc(C)n1 234673091 571874976 /nfs/dbraw/zinc/87/49/76/571874976.db2.gz UZIUYKAOHNXBFD-ZETCQYMHSA-N 0 0 199.254 0.750 10 0 ACAERN CCc1ncc2nc[nH]c2n1 39052863 571874999 /nfs/dbraw/zinc/87/49/99/571874999.db2.gz JFXCZJCIOSIFBM-UHFFFAOYSA-N 0 0 148.169 0.915 10 0 ACAERN NC(=O)c1nc2n(c1N)CCCCC2 6723789 571875074 /nfs/dbraw/zinc/87/50/74/571875074.db2.gz WBZBVIXXUCKRNI-UHFFFAOYSA-N 0 0 194.238 0.291 10 0 ACAERN COC(=O)/C=C/C[C@@H](O)C[C@@H](C)O 111959159 571875089 /nfs/dbraw/zinc/87/50/89/571875089.db2.gz BDDVHVHAPPZGRH-LFHXBRCSSA-N 0 0 188.223 0.238 10 0 ACAERN COCC[C@](C[NH3+])(C(=O)[O-])C1CC1 234677363 571875772 /nfs/dbraw/zinc/87/57/72/571875772.db2.gz SNFFMGAFUQBVCC-SECBINFHSA-N 0 0 187.239 0.463 10 0 ACAERN CCCn1nncc1SCCO 300741441 571875191 /nfs/dbraw/zinc/87/51/91/571875191.db2.gz AUXWIACDZFZQSA-UHFFFAOYSA-N 0 0 187.268 0.773 10 0 ACAERN CN(CCCO)c1cccnn1 300743587 571875675 /nfs/dbraw/zinc/87/56/75/571875675.db2.gz BSDDDWGHTFIRTO-UHFFFAOYSA-N 0 0 167.212 0.295 10 0 ACAERN CCN1C(=O)[C@@H]2C=C[C@H]21 39073640 571879178 /nfs/dbraw/zinc/87/91/78/571879178.db2.gz IHCCXBRRNXYSQT-PHDIDXHHSA-N 0 0 123.155 0.403 10 0 ACAERN CC(=O)C[C@H](O)C(F)(F)F 6614262 571875278 /nfs/dbraw/zinc/87/52/78/571875278.db2.gz UBWZSKZWMGUOHL-BYPYZUCNSA-N 0 0 156.103 0.889 10 0 ACAERN COCCOC[C@@H](O)C=C(C)C 234673345 571875282 /nfs/dbraw/zinc/87/52/82/571875282.db2.gz ISBVWMPFRDOZPM-VIFPVBQESA-N 0 0 174.240 0.977 10 0 ACAERN CCn1nncc1[C@@H](NN)C1CC1 300747812 571875306 /nfs/dbraw/zinc/87/53/06/571875306.db2.gz PXMAUBDTPFIVEQ-QMMMGPOBSA-N 0 0 181.243 0.212 10 0 ACAERN COC1(OC)CCOC(=O)N[C@@H]1C 196132511 571875310 /nfs/dbraw/zinc/87/53/10/571875310.db2.gz IMWNDQTVVMYNCO-ZCFIWIBFSA-N 0 0 189.211 0.494 10 0 ACAERN C[C@H]1[C@H](O)C[C@@H]2C[C@H]1OC2=O 39059716 571875325 /nfs/dbraw/zinc/87/53/25/571875325.db2.gz YIJKLZKSFUALJC-BDVNFPICSA-N 0 0 156.181 0.319 10 0 ACAERN CC(C)Nc1nc(N)[nH]c(=O)c1N=O 29550726 571875327 /nfs/dbraw/zinc/87/53/27/571875327.db2.gz BTKYWPMVKMENOZ-UHFFFAOYSA-N 0 0 197.198 0.983 10 0 ACAERN C[C@H]1OCC(C)(C)N1C=O 39061269 571875354 /nfs/dbraw/zinc/87/53/54/571875354.db2.gz QWZBCPUCJFNLFV-ZCFIWIBFSA-N 0 0 143.186 0.600 10 0 ACAERN CC[C@H](O)C1=C(C)COC1=O 39059862 571875377 /nfs/dbraw/zinc/87/53/77/571875377.db2.gz JISWMWLYNKBCGV-LURJTMIESA-N 0 0 156.181 0.631 10 0 ACAERN C[C@@H]1C[C@@H](C)[C@H](C=O)C(=O)O1 39062897 571875385 /nfs/dbraw/zinc/87/53/85/571875385.db2.gz XWDQWTCDWFFYJL-QYNIQEEDSA-N 0 0 156.181 0.773 10 0 ACAERN Cc1cc(C)c(C(N)=O)o1 39063715 571875389 /nfs/dbraw/zinc/87/53/89/571875389.db2.gz BSVKHYOCCDWNOE-UHFFFAOYSA-N 0 0 139.154 0.995 10 0 ACAERN CCC[C@@H](C)[C@@H](O)c1nnnn1C 687874035 571875430 /nfs/dbraw/zinc/87/54/30/571875430.db2.gz KVERGHKXPPZWNZ-RNFRBKRXSA-N 0 0 184.243 0.680 10 0 ACAERN CC1(C)CCC(C(N)=O)=N1 39063920 571875513 /nfs/dbraw/zinc/87/55/13/571875513.db2.gz WJDZZSJGRRPVSK-UHFFFAOYSA-N 0 0 140.186 0.485 10 0 ACAERN CNC(=O)C1=NCCCC1 39063926 571875552 /nfs/dbraw/zinc/87/55/52/571875552.db2.gz BPIQHKIVEZTUAB-UHFFFAOYSA-N 0 0 140.186 0.357 10 0 ACAERN OCc1n[nH]c(=S)s1 39061789 571875603 /nfs/dbraw/zinc/87/56/03/571875603.db2.gz MLXPGVGNTLPQIY-UHFFFAOYSA-N 0 0 148.212 0.319 10 0 ACAERN CCOC[C@@H](NN)[C@H](C)CSC 300746648 571875536 /nfs/dbraw/zinc/87/55/36/571875536.db2.gz CZUOBLHNUMOSBH-HTQZYQBOSA-N 0 0 192.328 0.854 10 0 ACAERN CC(=O)n1nncc1Br 214584225 571875610 /nfs/dbraw/zinc/87/56/10/571875610.db2.gz FYWAHUOLPPNLJC-UHFFFAOYSA-N 0 0 190.000 0.701 10 0 ACAERN C[C@H]1C[C@@H](C)OC(=O)C1=CO 39062899 571875620 /nfs/dbraw/zinc/87/56/20/571875620.db2.gz XWDQWTCDWFFYJL-XVMARJQXSA-N 0 0 156.181 0.773 10 0 ACAERN CNC(=O)n1ccnc1C 39063808 571875633 /nfs/dbraw/zinc/87/56/33/571875633.db2.gz MBJKIVMRBLTSOS-UHFFFAOYSA-N 0 0 139.158 0.379 10 0 ACAERN CC[C@@H](O)[C@H](F)C(=O)N1CCCC1 197016129 571875692 /nfs/dbraw/zinc/87/56/92/571875692.db2.gz WAONODQLNCEWSW-SFYZADRCSA-N 0 0 189.230 0.718 10 0 ACAERN Cc1[nH]nc2c1CCN2 6953321 571875713 /nfs/dbraw/zinc/87/57/13/571875713.db2.gz RMPSRSDJKYZPLV-UHFFFAOYSA-N 0 0 123.159 0.686 10 0 ACAERN CC[C@@H]1CO[C@@H](C)N1C=O 39061276 571875720 /nfs/dbraw/zinc/87/57/20/571875720.db2.gz KXIDPBTZYNZJOZ-NKWVEPMBSA-N 0 0 143.186 0.600 10 0 ACAERN COCCOc1cc(=O)[nH]c(C)n1 234681938 571875733 /nfs/dbraw/zinc/87/57/33/571875733.db2.gz DWFZOLDGGQKPPG-UHFFFAOYSA-N 0 0 184.195 0.516 10 0 ACAERN CCCOc1ncncc1CO 300746656 571875751 /nfs/dbraw/zinc/87/57/51/571875751.db2.gz CZZKTRNNBDWEMZ-UHFFFAOYSA-N 0 0 168.196 0.758 10 0 ACAERN C[C@@]1(O)CC[C@]2(C)C[C@H](O)[C@H]12 39059821 571875873 /nfs/dbraw/zinc/87/58/73/571875873.db2.gz UEPBOKUQZFIIAL-RBXMUDONSA-N 0 0 156.225 0.918 10 0 ACAERN [NH3+]C[C@@H](OC1CCCCC1)C(=O)[O-] 300743219 571877144 /nfs/dbraw/zinc/87/71/44/571877144.db2.gz GMEDFZZSYNXLDQ-MRVPVSSYSA-N 0 0 187.239 0.748 10 0 ACAERN CC(C)CN1C=NC(=O)NC1 39080758 571883845 /nfs/dbraw/zinc/88/38/45/571883845.db2.gz IGSZCSDNAHFOPO-UHFFFAOYSA-N 0 0 155.201 0.653 10 0 ACAERN CCCC1=N[C@@H]1C(=O)OC 39087300 571884025 /nfs/dbraw/zinc/88/40/25/571884025.db2.gz SFOGBHGHSZGXSA-LURJTMIESA-N 0 0 141.170 0.783 10 0 ACAERN CNc1ccc(-n2nccn2)nc1 714057353 571875982 /nfs/dbraw/zinc/87/59/82/571875982.db2.gz STWODUQMSGKKOZ-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN COC[C@@H](C)Cn1cnc(CO)c1 300745631 571875998 /nfs/dbraw/zinc/87/59/98/571875998.db2.gz OYGOJAWIQVWUJK-QMMMGPOBSA-N 0 0 184.239 0.658 10 0 ACAERN CNC(=O)N(C)C(=O)C(C)C 39081204 571885760 /nfs/dbraw/zinc/88/57/60/571885760.db2.gz SYLDQRNEEUUOPX-UHFFFAOYSA-N 0 0 158.201 0.440 10 0 ACAERN O[C@H]1CCC[C@]12CC[C@H](O)O2 39060060 571876119 /nfs/dbraw/zinc/87/61/19/571876119.db2.gz ZSKOBBAXXOYJAD-RNJXMRFFSA-N 0 0 158.197 0.399 10 0 ACAERN CCOC[C@H](NN)[C@@H](C)CSC 300746653 571876170 /nfs/dbraw/zinc/87/61/70/571876170.db2.gz CZUOBLHNUMOSBH-YUMQZZPRSA-N 0 0 192.328 0.854 10 0 ACAERN COCC[C@](C[NH3+])(C(=O)[O-])C(C)C 234676949 571876183 /nfs/dbraw/zinc/87/61/83/571876183.db2.gz PDBHOLHLLWXQEC-SECBINFHSA-N 0 0 189.255 0.709 10 0 ACAERN CCn1nncc1NCCOC 300747368 571876185 /nfs/dbraw/zinc/87/61/85/571876185.db2.gz DLWSQQROGSDAIM-UHFFFAOYSA-N 0 0 170.216 0.356 10 0 ACAERN CCN(C)C(=O)N(C)CCCO 300744286 571876201 /nfs/dbraw/zinc/87/62/01/571876201.db2.gz CAKRAOUUCXAIJM-UHFFFAOYSA-N 0 0 174.244 0.372 10 0 ACAERN COC[C@@H](C)Oc1cn[nH]c(=O)c1 234679056 571876210 /nfs/dbraw/zinc/87/62/10/571876210.db2.gz PZSFMSGYPZBXBZ-ZCFIWIBFSA-N 0 0 184.195 0.184 10 0 ACAERN CNC(=O)n1cnc(C)c1 39063778 571876221 /nfs/dbraw/zinc/87/62/21/571876221.db2.gz QUFRZKQVEOVLHP-UHFFFAOYSA-N 0 0 139.158 0.379 10 0 ACAERN C[C@H]1C=CC[C@H](C(N)=O)O1 39064007 571876231 /nfs/dbraw/zinc/87/62/31/571876231.db2.gz YQSBGYNIGFUHNF-NTSWFWBYSA-N 0 0 141.170 0.205 10 0 ACAERN Cn1nnnc1[C@]1(O)CCC[C@H]2C[C@H]21 687873827 571876243 /nfs/dbraw/zinc/87/62/43/571876243.db2.gz BHKPUCYKDNGYPX-OOZYFLPDSA-N 0 0 194.238 0.218 10 0 ACAERN CC(C)[C@@H]1OC[C@H](C)N1CO 39103620 571886806 /nfs/dbraw/zinc/88/68/06/571886806.db2.gz SZNWQATYWIGMLV-YUMQZZPRSA-N 0 0 159.229 0.639 10 0 ACAERN O=Cc1nc2ccc(O)cc2c(=O)[nH]1 214586096 571876281 /nfs/dbraw/zinc/87/62/81/571876281.db2.gz ZUIHDLVYGMINKW-UHFFFAOYSA-N 0 0 190.158 0.441 10 0 ACAERN CCC(=O)CSCC(=O)NC 300743629 571876355 /nfs/dbraw/zinc/87/63/55/571876355.db2.gz BTRGOMFLXNCFGJ-UHFFFAOYSA-N 0 0 175.253 0.445 10 0 ACAERN C[N@H+](CCCO)[C@@H]1CCC(=O)C1 300747371 571876365 /nfs/dbraw/zinc/87/63/65/571876365.db2.gz DMCNNTCQYHQBMN-MRVPVSSYSA-N 0 0 171.240 0.422 10 0 ACAERN COCCCn1cnc(C=O)c1 234679951 571876468 /nfs/dbraw/zinc/87/64/68/571876468.db2.gz BFORKRCQNFYXNC-UHFFFAOYSA-N 0 0 168.196 0.732 10 0 ACAERN NC(=O)[C@H]1[C@H]2C[C@H]3C[C@H]3[C@H]21 39063617 571876472 /nfs/dbraw/zinc/87/64/72/571876472.db2.gz CKQUYBLYJMHULR-ZFYZTMLRSA-N 0 0 137.182 0.374 10 0 ACAERN CCC[C@H](C)[C@H](O)c1nnnn1C 687874033 571876516 /nfs/dbraw/zinc/87/65/16/571876516.db2.gz KVERGHKXPPZWNZ-BQBZGAKWSA-N 0 0 184.243 0.680 10 0 ACAERN O=[N+]([O-])O[C@H]1CCCC[C@H]1O 42922971 571876524 /nfs/dbraw/zinc/87/65/24/571876524.db2.gz GVSCAKVHXWAQQJ-RITPCOANSA-N 0 0 161.157 0.498 10 0 ACAERN C[C@H]1O[C@@H]2OCCC[C@@H]2[C@@H]1O 39060108 571876536 /nfs/dbraw/zinc/87/65/36/571876536.db2.gz UVXJIBDRNWKEMK-XUTVFYLZSA-N 0 0 158.197 0.519 10 0 ACAERN Cc1nc(C(N)=O)oc1C 39063904 571876543 /nfs/dbraw/zinc/87/65/43/571876543.db2.gz KLYKVSOSIUMMOR-UHFFFAOYSA-N 0 0 140.142 0.390 10 0 ACAERN O=Cc1ccc2n1CCC2=O 39061844 571876557 /nfs/dbraw/zinc/87/65/57/571876557.db2.gz AKFYZJKSKIFJJT-UHFFFAOYSA-N 0 0 149.149 0.887 10 0 ACAERN [NH3+]C[C@H](OC1CCCCC1)C(=O)[O-] 300743220 571876563 /nfs/dbraw/zinc/87/65/63/571876563.db2.gz GMEDFZZSYNXLDQ-QMMMGPOBSA-N 0 0 187.239 0.748 10 0 ACAERN CCc1cc(O)c(C)c(=O)[nH]1 39059475 571876577 /nfs/dbraw/zinc/87/65/77/571876577.db2.gz QGJLHRRLDMUTRP-UHFFFAOYSA-N 0 0 153.181 0.951 10 0 ACAERN CC1=C[C@H]2[C@@H]1C(=O)N2C 39073723 571878783 /nfs/dbraw/zinc/87/87/83/571878783.db2.gz ZQGVNPWNDQWNOH-NTSWFWBYSA-N 0 0 123.155 0.403 10 0 ACAERN CC(C)c1ncc(C(N)=O)[nH]1 39064860 571876601 /nfs/dbraw/zinc/87/66/01/571876601.db2.gz FVUBAPFLWRPCKY-UHFFFAOYSA-N 0 0 153.185 0.632 10 0 ACAERN NC(=O)CNCc1ccc(O)cc1F 404127956 571876602 /nfs/dbraw/zinc/87/66/02/571876602.db2.gz RCIXAQLJGPXSHB-UHFFFAOYSA-N 0 0 198.197 0.106 10 0 ACAERN CCC[C@H]1COC[C@H]1n1cnc(N)n1 711063042 571876635 /nfs/dbraw/zinc/87/66/35/571876635.db2.gz YFDITNZJFCBXAP-JGVFFNPUSA-N 0 0 196.254 0.848 10 0 ACAERN COC[C@@H](C)Oc1ncc[nH]c1=O 234681410 571876650 /nfs/dbraw/zinc/87/66/50/571876650.db2.gz PSYFYCMUIYWVPJ-ZCFIWIBFSA-N 0 0 184.195 0.184 10 0 ACAERN O=[N+]([O-])O[C@@H]1CCCC[C@@H]1O 42922977 571876666 /nfs/dbraw/zinc/87/66/66/571876666.db2.gz GVSCAKVHXWAQQJ-NTSWFWBYSA-N 0 0 161.157 0.498 10 0 ACAERN CCOCCc1ncc(CO)c(C)n1 300745921 571876669 /nfs/dbraw/zinc/87/66/69/571876669.db2.gz PASBCXJFSWEFEA-UHFFFAOYSA-N 0 0 196.250 0.856 10 0 ACAERN CC[C@@H](O)C1=C(C)COC1=O 39059861 571876672 /nfs/dbraw/zinc/87/66/72/571876672.db2.gz JISWMWLYNKBCGV-ZCFIWIBFSA-N 0 0 156.181 0.631 10 0 ACAERN CC(C)C[C@@H](C)O[C@@H](C[NH3+])C(=O)[O-] 300746799 571876683 /nfs/dbraw/zinc/87/66/83/571876683.db2.gz WDQCSALCPQTQNN-SFYZADRCSA-N 0 0 189.255 0.850 10 0 ACAERN CCC[C@H]1COC[C@@H]1n1cnc(N)n1 711063050 571876761 /nfs/dbraw/zinc/87/67/61/571876761.db2.gz YFDITNZJFCBXAP-YUMQZZPRSA-N 0 0 196.254 0.848 10 0 ACAERN CC(C=O)CO 113357845 571876775 /nfs/dbraw/zinc/87/67/75/571876775.db2.gz BFDGJIBEQVHHLT-RQOWECAXSA-N 0 0 88.106 0.441 10 0 ACAERN COCCCC1(O)CC(OC)C1 234677854 571876777 /nfs/dbraw/zinc/87/67/77/571876777.db2.gz IALMXNUCPHBKNL-UHFFFAOYSA-N 0 0 174.240 0.953 10 0 ACAERN Cn1c(=S)[nH]c2[nH]cnc2c1=O 6909051 571876854 /nfs/dbraw/zinc/87/68/54/571876854.db2.gz DHBWRFRROOLLSQ-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN CC[C@H]1CO[C@H](C)N1C=O 39061274 571876922 /nfs/dbraw/zinc/87/69/22/571876922.db2.gz KXIDPBTZYNZJOZ-RQJHMYQMSA-N 0 0 143.186 0.600 10 0 ACAERN Cc1csn(C=O)c1=O 39061321 571876972 /nfs/dbraw/zinc/87/69/72/571876972.db2.gz IQAVUYIOIPIYFL-UHFFFAOYSA-N 0 0 143.167 0.257 10 0 ACAERN CC[C@@]1(O)C(=O)c2c1cc[nH]c2=O 714044401 571877001 /nfs/dbraw/zinc/87/70/01/571877001.db2.gz PFLVZCKUXWNOKT-VIFPVBQESA-N 0 0 179.175 0.581 10 0 ACAERN CCOC[C@H](NN)[C@H](C)CSC 300746651 571877009 /nfs/dbraw/zinc/87/70/09/571877009.db2.gz CZUOBLHNUMOSBH-SFYZADRCSA-N 0 0 192.328 0.854 10 0 ACAERN CNC(=O)CSCC(=O)C1CC1 300744918 571877061 /nfs/dbraw/zinc/87/70/61/571877061.db2.gz CGGQQYKPNGHPEH-UHFFFAOYSA-N 0 0 187.264 0.445 10 0 ACAERN CC(C)C[C@@H](C)O[C@H](C[NH3+])C(=O)[O-] 300746797 571877069 /nfs/dbraw/zinc/87/70/69/571877069.db2.gz WDQCSALCPQTQNN-HTQZYQBOSA-N 0 0 189.255 0.850 10 0 ACAERN [NH3+]C[C@@H](OC1CCCC1)C(=O)[O-] 300745384 571877085 /nfs/dbraw/zinc/87/70/85/571877085.db2.gz QVOOUQGVUPWUAJ-SSDOTTSWSA-N 0 0 173.212 0.358 10 0 ACAERN COC[C@@H](C)Oc1cc(=O)[nH]c(C)n1 234675730 571877106 /nfs/dbraw/zinc/87/71/06/571877106.db2.gz MWRLLPXJXVDCPA-ZCFIWIBFSA-N 0 0 198.222 0.904 10 0 ACAERN COCC[C@]1(C(C)=O)CCOC1=O 234678832 571877146 /nfs/dbraw/zinc/87/71/46/571877146.db2.gz NYQROTIOFFFLSQ-SECBINFHSA-N 0 0 186.207 0.545 10 0 ACAERN COCCCCCN1CCC(=O)C1=O 234681803 571877119 /nfs/dbraw/zinc/87/71/19/571877119.db2.gz MTKPFUUMOWAEQW-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN 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COC[C@@H](C)C(=O)[C@@H](O)C(C)C 686226184 571886506 /nfs/dbraw/zinc/88/65/06/571886506.db2.gz LTCNSFRQLFGPJF-SFYZADRCSA-N 0 0 174.240 0.855 10 0 ACAERN COC[C@H](C)C(=O)[C@H](O)C(C)C 686226182 571886520 /nfs/dbraw/zinc/88/65/20/571886520.db2.gz LTCNSFRQLFGPJF-JGVFFNPUSA-N 0 0 174.240 0.855 10 0 ACAERN C[C@@H]1NN(C)[C@H](C)[C@H]1C 39095914 571887083 /nfs/dbraw/zinc/88/70/83/571887083.db2.gz MNHRGIAKSFHGCF-LYFYHCNISA-N 0 0 128.219 0.850 10 0 ACAERN CCc1[nH]cnc1OC 39095228 571886625 /nfs/dbraw/zinc/88/66/25/571886625.db2.gz VWKIOPYFNFPOTG-UHFFFAOYSA-N 0 0 126.159 0.981 10 0 ACAERN CC(C)N1CCCO[S@@]1=O 39103901 571886648 /nfs/dbraw/zinc/88/66/48/571886648.db2.gz IXJGKLHKDQONDZ-SNVBAGLBSA-N 0 0 163.242 0.696 10 0 ACAERN COC[C@H](C)C(=O)[C@H](O)C1CC1 686226340 571886686 /nfs/dbraw/zinc/88/66/86/571886686.db2.gz ZZQKMEDMVBAMQP-IMTBSYHQSA-N 0 0 172.224 0.609 10 0 ACAERN CC[C@]1(C)OC(=O)N[C@]1(C)O 39094249 571886690 /nfs/dbraw/zinc/88/66/90/571886690.db2.gz GSJWLAQKXKRPBV-NKWVEPMBSA-N 0 0 159.185 0.603 10 0 ACAERN COC[C@H](C)C(=O)c1nc[nH]n1 686226193 571886704 /nfs/dbraw/zinc/88/67/04/571886704.db2.gz MJXZOPBHEOOBCC-YFKPBYRVSA-N 0 0 169.184 0.270 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)c1nc(C)n[nH]1 233947397 571886741 /nfs/dbraw/zinc/88/67/41/571886741.db2.gz PDWOTICKDOPNGR-RNFRBKRXSA-N 0 0 194.238 0.641 10 0 ACAERN CC(C)C1=CC(=O)N(C)C1=O 39103202 571886744 /nfs/dbraw/zinc/88/67/44/571886744.db2.gz GGSBNYUAHSOFOH-UHFFFAOYSA-N 0 0 153.181 0.567 10 0 ACAERN COC[C@@H](C)C(=O)c1cncn1C 686226320 571886753 /nfs/dbraw/zinc/88/67/53/571886753.db2.gz XFIBTARTJHUHME-SSDOTTSWSA-N 0 0 182.223 0.885 10 0 ACAERN CC1CCN(C(=O)NCCO)CC1 88255680 571886799 /nfs/dbraw/zinc/88/67/99/571886799.db2.gz NGIHOWURHPKAPG-UHFFFAOYSA-N 0 0 186.255 0.420 10 0 ACAERN Cc1c([C@@H](C)NC2COC2)cnn1C 87597220 571886805 /nfs/dbraw/zinc/88/68/05/571886805.db2.gz GMWWBQLCNZVPFT-SSDOTTSWSA-N 0 0 195.266 0.778 10 0 ACAERN CCCN(/C=C\C(=O)OC)CCO 211594362 571887090 /nfs/dbraw/zinc/88/70/90/571887090.db2.gz NOLCZBBDGKYHKY-XQRVVYSFSA-N 0 0 187.239 0.377 10 0 ACAERN CCCC[C@H](NN)c1cnnn1CC 300757685 571886862 /nfs/dbraw/zinc/88/68/62/571886862.db2.gz VDZYUDSAOSGODS-QMMMGPOBSA-N 0 0 197.286 0.993 10 0 ACAERN CCCc1cnc[nH]c1=O 39053418 571886868 /nfs/dbraw/zinc/88/68/68/571886868.db2.gz XLOROFRHZQHEHT-UHFFFAOYSA-N 0 0 138.170 0.722 10 0 ACAERN CCOC[C@@H](NN)c1cc(C)n(C)n1 300758178 571886886 /nfs/dbraw/zinc/88/68/86/571886886.db2.gz KYHHMYFICJNQRO-SECBINFHSA-N 0 0 198.270 0.269 10 0 ACAERN CCON(CC)c1ncncc1N 401234089 571886888 /nfs/dbraw/zinc/88/68/88/571886888.db2.gz IHXOZEMQOKXRPD-UHFFFAOYSA-N 0 0 182.227 0.837 10 0 ACAERN CC(C)[C@@H]1OC[C@@H](C)N1CO 39103619 571886899 /nfs/dbraw/zinc/88/68/99/571886899.db2.gz SZNWQATYWIGMLV-SFYZADRCSA-N 0 0 159.229 0.639 10 0 ACAERN CC1(C)N=NC(=O)N1C(N)=O 39065119 571886900 /nfs/dbraw/zinc/88/69/00/571886900.db2.gz JDRCEPLVSGXOFJ-UHFFFAOYSA-N 0 0 156.145 0.689 10 0 ACAERN COc1cc([C@@H](O)N(C)C)ccc1O 39090606 571886904 /nfs/dbraw/zinc/88/69/04/571886904.db2.gz SHKMSEFPROVDAU-SNVBAGLBSA-N 0 0 197.234 0.953 10 0 ACAERN COC(=O)Cc1nc(C)c(C)n1C 113761630 571886937 /nfs/dbraw/zinc/88/69/37/571886937.db2.gz WOANOBZFUIACIT-UHFFFAOYSA-N 0 0 182.223 0.752 10 0 ACAERN CCCC[C@H]1CNC[NH2+]1 39095222 571886971 /nfs/dbraw/zinc/88/69/71/571886971.db2.gz OGIUACIOOQQSIB-ZETCQYMHSA-N 0 0 128.219 0.696 10 0 ACAERN CCOC[C@H](NN)c1cc(C)n(C)n1 300758179 571886983 /nfs/dbraw/zinc/88/69/83/571886983.db2.gz KYHHMYFICJNQRO-VIFPVBQESA-N 0 0 198.270 0.269 10 0 ACAERN O=C(Cc1ccc[nH]1)NC1CC1 74701036 571887037 /nfs/dbraw/zinc/88/70/37/571887037.db2.gz KKYPVQKYDNHDMG-UHFFFAOYSA-N 0 0 164.208 0.836 10 0 ACAERN CC(C)[C@H]1OC[C@H](C)N1CO 39103618 571887240 /nfs/dbraw/zinc/88/72/40/571887240.db2.gz SZNWQATYWIGMLV-JGVFFNPUSA-N 0 0 159.229 0.639 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)c1nonc1N 233947571 571887234 /nfs/dbraw/zinc/88/72/34/571887234.db2.gz UFODYSSRHOZJNL-RFZPGFLSSA-N 0 0 196.210 0.180 10 0 ACAERN COCCN(/C=C\C(=O)OC)C1CC1 211594636 571887789 /nfs/dbraw/zinc/88/77/89/571887789.db2.gz UXCQHIMNMGOALH-WAYWQWQTSA-N 0 0 199.250 0.784 10 0 ACAERN CC[C@@]1(C)OC(=O)N[C@]1(C)O 39094247 571887251 /nfs/dbraw/zinc/88/72/51/571887251.db2.gz GSJWLAQKXKRPBV-RNFRBKRXSA-N 0 0 159.185 0.603 10 0 ACAERN Cc1nc(=O)n(C)n1C(C)C 39103337 571887268 /nfs/dbraw/zinc/88/72/68/571887268.db2.gz VMXKXIZTVZPNMJ-UHFFFAOYSA-N 0 0 155.201 0.471 10 0 ACAERN CCC(=O)[C@@H](C)SCC(=O)NC 300758177 571887331 /nfs/dbraw/zinc/88/73/31/571887331.db2.gz KYGFECDUNBUKPR-ZCFIWIBFSA-N 0 0 189.280 0.833 10 0 ACAERN C[C@@H]1NC(=S)N(C)[C@H](C)N1 39095312 571887344 /nfs/dbraw/zinc/88/73/44/571887344.db2.gz RURATLMKWYZPNW-CRCLSJGQSA-N 0 0 159.258 0.088 10 0 ACAERN CN1Cc2[nH]cnc2N(C)C1=O 205705489 571887406 /nfs/dbraw/zinc/88/74/06/571887406.db2.gz QUMPIYYUTFNDGJ-UHFFFAOYSA-N 0 0 166.184 0.411 10 0 ACAERN CC(C)[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1C 39103689 571887429 /nfs/dbraw/zinc/88/74/29/571887429.db2.gz KKMMWPRYPMBHRH-RULNZFCNSA-N 0 0 160.213 0.357 10 0 ACAERN Cc1ccc(CNC2COC2)cn1 82488694 571887473 /nfs/dbraw/zinc/88/74/73/571887473.db2.gz XWHVKWGUTAANAD-UHFFFAOYSA-N 0 0 178.235 0.878 10 0 ACAERN CCO[C@H](C)CNC(=O)C(F)F 300043251 571887487 /nfs/dbraw/zinc/88/74/87/571887487.db2.gz VVGWULXZCIPCCF-RXMQYKEDSA-N 0 0 181.182 0.793 10 0 ACAERN Cc1nn(C)cc1NO 39095959 571887535 /nfs/dbraw/zinc/88/75/35/571887535.db2.gz HDOZESOYOCKREA-UHFFFAOYSA-N 0 0 127.147 0.530 10 0 ACAERN C[C@H]1NC(=S)N(C)[C@H](C)N1 39095311 571887558 /nfs/dbraw/zinc/88/75/58/571887558.db2.gz RURATLMKWYZPNW-RFZPGFLSSA-N 0 0 159.258 0.088 10 0 ACAERN CC[C@@H]1C[C@H]1[NH2+]CC(=O)[O-] 233950114 571887573 /nfs/dbraw/zinc/88/75/73/571887573.db2.gz PULJSLSYQXQDQN-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN COC[C@@H](NN)c1ccnn1C(C)C 300758490 571887594 /nfs/dbraw/zinc/88/75/94/571887594.db2.gz MUMZPQWGLREJBB-MRVPVSSYSA-N 0 0 198.270 0.615 10 0 ACAERN CC(C)[C@H]1OC[C@@H](C)N1CO 39103617 571887597 /nfs/dbraw/zinc/88/75/97/571887597.db2.gz SZNWQATYWIGMLV-HTQZYQBOSA-N 0 0 159.229 0.639 10 0 ACAERN C[C@H](CCO)CC[C@@H](O)C(C)(C)O 34596923 571887601 /nfs/dbraw/zinc/88/76/01/571887601.db2.gz HASQLKIWXSMUMF-DTWKUNHWSA-N 0 0 190.283 0.917 10 0 ACAERN Cc1c([C@H](C)NC2COC2)cnn1C 87597222 571887622 /nfs/dbraw/zinc/88/76/22/571887622.db2.gz GMWWBQLCNZVPFT-ZETCQYMHSA-N 0 0 195.266 0.778 10 0 ACAERN CC(C)[C@@H]1N[C@H](C)COC1=O 39103478 571887650 /nfs/dbraw/zinc/88/76/50/571887650.db2.gz FIYNVNGKCRZMQP-RQJHMYQMSA-N 0 0 157.213 0.546 10 0 ACAERN OC1(C2CC2)CN(C[C@@H]2CCCO2)C1 84376963 571887660 /nfs/dbraw/zinc/88/76/60/571887660.db2.gz ZWXMUKBLLVIAJZ-JTQLQIEISA-N 0 0 197.278 0.622 10 0 ACAERN CC(C)[C@@H]1C=CCS1(=O)=O 39103711 571887662 /nfs/dbraw/zinc/88/76/62/571887662.db2.gz LZDMZLABBNEWTP-ZETCQYMHSA-N 0 0 160.238 0.996 10 0 ACAERN COC[C@H](C)C(=O)[C@@H](O)C1CC1 686226347 571887670 /nfs/dbraw/zinc/88/76/70/571887670.db2.gz ZZQKMEDMVBAMQP-RCOVLWMOSA-N 0 0 172.224 0.609 10 0 ACAERN C[C@H](O)Cn1cccc1 39095432 571887673 /nfs/dbraw/zinc/88/76/73/571887673.db2.gz UJMFUOHZAQFYCK-ZETCQYMHSA-N 0 0 125.171 0.869 10 0 ACAERN C[C@H]1CNc2cncnc2N1 39052943 571887680 /nfs/dbraw/zinc/88/76/80/571887680.db2.gz UMMOZDPDWAUHPX-YFKPBYRVSA-N 0 0 150.185 0.703 10 0 ACAERN CC(C)[C@H]1OC[C@@H](O)[C@@H](C)O1 39103743 571887690 /nfs/dbraw/zinc/88/76/90/571887690.db2.gz RAORDCIFTJSYEJ-PRJMDXOYSA-N 0 0 160.213 0.765 10 0 ACAERN C[C@@H](CCO)CC[C@@H](O)C(C)(C)O 34596924 571887749 /nfs/dbraw/zinc/88/77/49/571887749.db2.gz HASQLKIWXSMUMF-RKDXNWHRSA-N 0 0 190.283 0.917 10 0 ACAERN CC(C)N1C(=O)CC(=O)[C@@H]1C 39103341 571887776 /nfs/dbraw/zinc/88/77/76/571887776.db2.gz DJPLPSSNENBZNH-LURJTMIESA-N 0 0 155.197 0.585 10 0 ACAERN CN(C)C(=O)N1CCOC1=O 39065252 571887808 /nfs/dbraw/zinc/88/78/08/571887808.db2.gz SZMGHLSIISJDCY-UHFFFAOYSA-N 0 0 158.157 0.120 10 0 ACAERN COC[C@@H](C)C(=O)c1nc[nH]n1 686226189 571887858 /nfs/dbraw/zinc/88/78/58/571887858.db2.gz MJXZOPBHEOOBCC-RXMQYKEDSA-N 0 0 169.184 0.270 10 0 ACAERN C[C@H]1SC[NH2+][C@@H]1C(=O)[O-] 39065971 571889594 /nfs/dbraw/zinc/88/95/94/571889594.db2.gz UTNNVDJFXMLWDF-DMTCNVIQSA-N 0 0 147.199 0.122 10 0 ACAERN CC(C)[C@@H]1NC(=O)SC1=O 39103657 571887914 /nfs/dbraw/zinc/88/79/14/571887914.db2.gz PQWBXEAJMQGCFA-BYPYZUCNSA-N 0 0 159.210 0.994 10 0 ACAERN CCOC(=O)[C@@]1(CC)CCCC(=O)N1 34597109 571887921 /nfs/dbraw/zinc/88/79/21/571887921.db2.gz KUBUBPOGPDFQDG-SNVBAGLBSA-N 0 0 199.250 0.998 10 0 ACAERN CC(C)[C@@H]1NC(=O)O[C@H]1CO 39103603 571887930 /nfs/dbraw/zinc/88/79/30/571887930.db2.gz YZDIFSMHWDUGGV-WDSKDSINSA-N 0 0 159.185 0.112 10 0 ACAERN Cc1nc(C2OCCO2)c[nH]1 39091043 571887933 /nfs/dbraw/zinc/88/79/33/571887933.db2.gz JXVFCUGWFIJYAH-UHFFFAOYSA-N 0 0 154.169 0.764 10 0 ACAERN CC(C)n1ccc(CCO)n1 39103284 571887939 /nfs/dbraw/zinc/88/79/39/571887939.db2.gz SENLEHBGLMHBRX-UHFFFAOYSA-N 0 0 154.213 0.999 10 0 ACAERN Cn1nnnc1[C@@]1(O)CCC(C)(C)C1 687875668 571887950 /nfs/dbraw/zinc/88/79/50/571887950.db2.gz JUFYVUOWTPUMRA-SECBINFHSA-N 0 0 196.254 0.608 10 0 ACAERN C[C@@]1(OC(N)=O)C=CCOC1 39094295 571887967 /nfs/dbraw/zinc/88/79/67/571887967.db2.gz OOVSQCOCZIRCJE-SSDOTTSWSA-N 0 0 157.169 0.427 10 0 ACAERN CC[C@]1(C)OC(=O)N[C@@]1(C)O 39094253 571887980 /nfs/dbraw/zinc/88/79/80/571887980.db2.gz GSJWLAQKXKRPBV-BQBZGAKWSA-N 0 0 159.185 0.603 10 0 ACAERN C[C@]1(O)CCCN1N=O 39094907 571887983 /nfs/dbraw/zinc/88/79/83/571887983.db2.gz UYQPIISMNHXELW-YFKPBYRVSA-N 0 0 130.147 0.472 10 0 ACAERN CCN(C)C(=O)N1CCC(O)CC1 85967252 571887985 /nfs/dbraw/zinc/88/79/85/571887985.db2.gz DMYVKKVUZRPQKD-UHFFFAOYSA-N 0 0 186.255 0.515 10 0 ACAERN CNC(=O)N1CCSC1=N 39065445 571887999 /nfs/dbraw/zinc/88/79/99/571887999.db2.gz KYVUCAFYOCCDNZ-UHFFFAOYSA-N 0 0 159.214 0.309 10 0 ACAERN OCc1cn(CCc2ncon2)cn1 300759272 571888097 /nfs/dbraw/zinc/88/80/97/571888097.db2.gz VSYJGBRTEQEFEP-UHFFFAOYSA-N 0 0 194.194 0.001 10 0 ACAERN CCCC[C@@H]1CNC[NH2+]1 39095224 571888100 /nfs/dbraw/zinc/88/81/00/571888100.db2.gz OGIUACIOOQQSIB-SSDOTTSWSA-N 0 0 128.219 0.696 10 0 ACAERN CC(C)N1CCCO[S@]1=O 39103902 571887877 /nfs/dbraw/zinc/88/78/77/571887877.db2.gz IXJGKLHKDQONDZ-JTQLQIEISA-N 0 0 163.242 0.696 10 0 ACAERN Cc1cc(CNC2COC2)n(C)n1 87195563 571888864 /nfs/dbraw/zinc/88/88/64/571888864.db2.gz TYPVKMHUXVQXIW-UHFFFAOYSA-N 0 0 181.239 0.217 10 0 ACAERN COCC(=O)NCCCn1cccc1 70772216 571888153 /nfs/dbraw/zinc/88/81/53/571888153.db2.gz ASNCQIRVCBTONZ-UHFFFAOYSA-N 0 0 196.250 0.641 10 0 ACAERN COCCCC[C@@]1(O)CCOC1 686320733 571888163 /nfs/dbraw/zinc/88/81/63/571888163.db2.gz GAUBDANFFDEQPT-SECBINFHSA-N 0 0 174.240 0.955 10 0 ACAERN CC[C@@H]1N=C([C@@H]2CCCO2)NC1=O 233952712 571888200 /nfs/dbraw/zinc/88/82/00/571888200.db2.gz BCRWBCVPXHBXJC-BQBZGAKWSA-N 0 0 182.223 0.472 10 0 ACAERN C/C=C\C[C@@H](O)CC(=O)OC 34599105 571888220 /nfs/dbraw/zinc/88/82/20/571888220.db2.gz FIMSXALNFHKZIX-KFOINNEUSA-N 0 0 158.197 0.877 10 0 ACAERN CN1CCN(C)C(C)(C)C1=O 39113542 571893125 /nfs/dbraw/zinc/89/31/25/571893125.db2.gz WFGMRESWHYSOKC-UHFFFAOYSA-N 0 0 156.229 0.169 10 0 ACAERN C[C@]1(OC(N)=O)C=CCOC1 39094296 571888340 /nfs/dbraw/zinc/88/83/40/571888340.db2.gz OOVSQCOCZIRCJE-ZETCQYMHSA-N 0 0 157.169 0.427 10 0 ACAERN CN(N)CCNC(=O)OC(C)(C)C 39091115 571888391 /nfs/dbraw/zinc/88/83/91/571888391.db2.gz PODWGUJOBAUNNR-UHFFFAOYSA-N 0 0 189.259 0.317 10 0 ACAERN CNC(=O)N1CCSC1=O 39065523 571888395 /nfs/dbraw/zinc/88/83/95/571888395.db2.gz YNPMAULXSLOMID-UHFFFAOYSA-N 0 0 160.198 0.495 10 0 ACAERN Cc1nn(C)cc1[C@H](C)NC1COC1 87194890 571888435 /nfs/dbraw/zinc/88/84/35/571888435.db2.gz RPRJLBAMCTWPNA-ZETCQYMHSA-N 0 0 195.266 0.778 10 0 ACAERN CC[C@@H]1CCC[C@@]1(O)c1nnnn1C 687875988 571888436 /nfs/dbraw/zinc/88/84/36/571888436.db2.gz LOLIRFDBTJXTTA-APPZFPTMSA-N 0 0 196.254 0.608 10 0 ACAERN C[C@@H]1NC(=S)N(C)[C@@H](C)N1 39095310 571888444 /nfs/dbraw/zinc/88/84/44/571888444.db2.gz RURATLMKWYZPNW-WHFBIAKZSA-N 0 0 159.258 0.088 10 0 ACAERN C[C@@H]1NN(C)[C@H](C)[C@@H]1C 39095913 571888446 /nfs/dbraw/zinc/88/84/46/571888446.db2.gz MNHRGIAKSFHGCF-DSYKOEDSSA-N 0 0 128.219 0.850 10 0 ACAERN CC(C)n1[nH]c(=O)[nH]c1=S 39103644 571888480 /nfs/dbraw/zinc/88/84/80/571888480.db2.gz KVILTQJGHVTFSH-UHFFFAOYSA-N 0 0 159.214 0.815 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+]C[C@@H](O)C(F)F 235415315 571888491 /nfs/dbraw/zinc/88/84/91/571888491.db2.gz VAERJUARQBKEJW-RFZPGFLSSA-N 0 0 197.181 0.065 10 0 ACAERN CCC(O)(CC)CSCC(N)=O 300760071 571888532 /nfs/dbraw/zinc/88/85/32/571888532.db2.gz LTXCAEVYHNSYSV-UHFFFAOYSA-N 0 0 191.296 0.756 10 0 ACAERN CC(C)[C@@H]1COC[C@@H]1N1CCNC1=O 711079534 571888599 /nfs/dbraw/zinc/88/85/99/571888599.db2.gz DBUGMFSDCARCTC-IUCAKERBSA-N 0 0 198.266 0.683 10 0 ACAERN C[C@H](NC1COC1)c1cnn(C)c1 87194427 571888619 /nfs/dbraw/zinc/88/86/19/571888619.db2.gz FJWDGRQLRDTZSK-ZETCQYMHSA-N 0 0 181.239 0.470 10 0 ACAERN CC(C)[C@H]1COC[C@@H]1N1CCNC1=O 711079524 571888643 /nfs/dbraw/zinc/88/86/43/571888643.db2.gz DBUGMFSDCARCTC-BDAKNGLRSA-N 0 0 198.266 0.683 10 0 ACAERN CC(C)[C@@H]1COC[C@H]1N1CCNC1=O 711079527 571888693 /nfs/dbraw/zinc/88/86/93/571888693.db2.gz DBUGMFSDCARCTC-DTWKUNHWSA-N 0 0 198.266 0.683 10 0 ACAERN CC[C@@H]1CCC[C@]1(O)c1nnnn1C 687876343 571888707 /nfs/dbraw/zinc/88/87/07/571888707.db2.gz LOLIRFDBTJXTTA-VXNVDRBHSA-N 0 0 196.254 0.608 10 0 ACAERN CC[C@@H]1N=C(C[C@H]2CCCO2)NC1=O 233952340 571888757 /nfs/dbraw/zinc/88/87/57/571888757.db2.gz YODOUAHOHJFBTH-SFYZADRCSA-N 0 0 196.250 0.862 10 0 ACAERN CC(C)N1CCCC(=O)CC1=O 39104331 571888759 /nfs/dbraw/zinc/88/87/59/571888759.db2.gz NNDIOKWUASNYAV-UHFFFAOYSA-N 0 0 169.224 0.976 10 0 ACAERN CC1=C(C)[C@@H](O)N(C(C)C)C1=O 39104335 571888762 /nfs/dbraw/zinc/88/87/62/571888762.db2.gz SLPXSFJVPUYLDU-MRVPVSSYSA-N 0 0 169.224 0.892 10 0 ACAERN CC(C)[C@]1(C)NC(=O)C[S@]1=O 39104877 571888764 /nfs/dbraw/zinc/88/87/64/571888764.db2.gz HXOAPJGYPZFHID-HQJQHLMTSA-N 0 0 175.253 0.237 10 0 ACAERN CC[C@H]1CCC[C@@]1(O)c1nnnn1C 687876337 571888778 /nfs/dbraw/zinc/88/87/78/571888778.db2.gz LOLIRFDBTJXTTA-CBAPKCEASA-N 0 0 196.254 0.608 10 0 ACAERN Cc1c(CNC2COC2)cnn1C 87195098 571888785 /nfs/dbraw/zinc/88/87/85/571888785.db2.gz 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/nfs/dbraw/zinc/88/92/88/571889288.db2.gz IZUQRMHQTGHLCR-LURJTMIESA-N 0 0 152.197 0.703 10 0 ACAERN COCOC(=O)C1=C(O)CCC1 196387497 571889313 /nfs/dbraw/zinc/88/93/13/571889313.db2.gz XPPKXYRTSGGAFO-ZCFIWIBFSA-N 0 0 172.180 0.503 10 0 ACAERN CC[C@@H]1N=C([C@H]2CCCO2)NC1=O 233952956 571889322 /nfs/dbraw/zinc/88/93/22/571889322.db2.gz BCRWBCVPXHBXJC-NKWVEPMBSA-N 0 0 182.223 0.472 10 0 ACAERN CC[C@@H]1N=C(C2CCOCC2)NC1=O 233952138 571889325 /nfs/dbraw/zinc/88/93/25/571889325.db2.gz SNDMIMGYGCYBNG-QMMMGPOBSA-N 0 0 196.250 0.720 10 0 ACAERN CC(C)c1nc2cc(N)[nH]n2n1 39103996 571889399 /nfs/dbraw/zinc/88/93/99/571889399.db2.gz WBQCXZGYIMOCGX-UHFFFAOYSA-N 0 0 165.200 0.763 10 0 ACAERN COC[C@@H]1C[C@H](C(C)=O)C(=O)O1 196383104 571889408 /nfs/dbraw/zinc/88/94/08/571889408.db2.gz KAGVOTCKIQSOOP-NKWVEPMBSA-N 0 0 172.180 0.154 10 0 ACAERN COc1cncc(CCO)c1C 687659941 571889410 /nfs/dbraw/zinc/88/94/10/571889410.db2.gz SMJCWKKJWCVFQT-UHFFFAOYSA-N 0 0 167.208 0.933 10 0 ACAERN 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/nfs/dbraw/zinc/88/96/99/571889699.db2.gz MPGTZPKZXHZTNC-MRVPVSSYSA-N 0 0 186.255 0.515 10 0 ACAERN O=C1C[C@]2(CCCC[C@@H]2O)CO1 196390620 571889708 /nfs/dbraw/zinc/88/97/08/571889708.db2.gz YUQDEZTVCRZCPJ-IONNQARKSA-N 0 0 170.208 0.855 10 0 ACAERN CN(C)C(=O)NC[C@@H]1CCC[C@H]1O 85629098 571889719 /nfs/dbraw/zinc/88/97/19/571889719.db2.gz LZLAHZYVXOFQFP-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN CC(=O)CC(=O)Nc1ccc[n+]([O-])c1 687806708 571889723 /nfs/dbraw/zinc/88/97/23/571889723.db2.gz ISRZOPZENCMACF-UHFFFAOYSA-N 0 0 194.190 0.238 10 0 ACAERN COC[C@H]1C[C@H](C(C)=O)C(=O)O1 196383079 571889761 /nfs/dbraw/zinc/88/97/61/571889761.db2.gz KAGVOTCKIQSOOP-RNFRBKRXSA-N 0 0 172.180 0.154 10 0 ACAERN C[C@H](O)C1=NCCS1 39068543 571889789 /nfs/dbraw/zinc/88/97/89/571889789.db2.gz IOZOUUUQYPXUAJ-BYPYZUCNSA-N 0 0 131.200 0.513 10 0 ACAERN Cc1n[nH]cc1CNC1COC1 87194978 571889810 /nfs/dbraw/zinc/88/98/10/571889810.db2.gz VCUKIEJNXYDZHR-UHFFFAOYSA-N 0 0 167.212 0.207 10 0 ACAERN COc1cc(NC(C)=O)cc[n+]1[O-] 687806719 571889812 /nfs/dbraw/zinc/88/98/12/571889812.db2.gz UKUMGSGJBOLOKH-UHFFFAOYSA-N 0 0 182.179 0.287 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+]C[C@H](O)C(F)F 235415525 571889836 /nfs/dbraw/zinc/88/98/36/571889836.db2.gz VAERJUARQBKEJW-UHNVWZDZSA-N 0 0 197.181 0.065 10 0 ACAERN CC[C@@](C)(CO)Nc1nc(C)no1 233952984 571889892 /nfs/dbraw/zinc/88/98/92/571889892.db2.gz UOERSHCXFGLVMO-QMMMGPOBSA-N 0 0 185.227 0.951 10 0 ACAERN C[C@@H]1CCC[C@](O)(c2nnnn2C)C1 687876442 571889932 /nfs/dbraw/zinc/88/99/32/571889932.db2.gz LYFAKGYIRGQVIS-VXNVDRBHSA-N 0 0 196.254 0.608 10 0 ACAERN CC1=C(C)[C@H](O)N(C(C)C)C1=O 39104336 571889991 /nfs/dbraw/zinc/88/99/91/571889991.db2.gz SLPXSFJVPUYLDU-QMMMGPOBSA-N 0 0 169.224 0.892 10 0 ACAERN CCC[C@@](O)(CC)c1nnnn1C 687876723 571890030 /nfs/dbraw/zinc/89/00/30/571890030.db2.gz ZEFLIQRKPSOVLN-QMMMGPOBSA-N 0 0 184.243 0.608 10 0 ACAERN Cc1ncsc1CNC1COC1 87194657 571890063 /nfs/dbraw/zinc/89/00/63/571890063.db2.gz AINVTHYAUSPFTD-UHFFFAOYSA-N 0 0 184.264 0.940 10 0 ACAERN CC(C)[C@]1(C)O[C@@H](CO)CN1C 39104628 571890066 /nfs/dbraw/zinc/89/00/66/571890066.db2.gz WDYWJORVBQKRDL-BDAKNGLRSA-N 0 0 173.256 0.682 10 0 ACAERN C[C@@H](C(=O)[O-])N(C)C[C@H]1CCC[NH2+]1 300054689 571890068 /nfs/dbraw/zinc/89/00/68/571890068.db2.gz CXKJPQZYYBFSLM-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN CC[C@@H]1N=C([C@H]2CCOC2)NC1=O 233952987 571890079 /nfs/dbraw/zinc/89/00/79/571890079.db2.gz ABJZIZNPEYRBEI-BQBZGAKWSA-N 0 0 182.223 0.330 10 0 ACAERN CC[C@H]1CCC[C@]1(O)c1nnnn1C 687876341 571890096 /nfs/dbraw/zinc/89/00/96/571890096.db2.gz LOLIRFDBTJXTTA-IONNQARKSA-N 0 0 196.254 0.608 10 0 ACAERN CC(C)[C@@H]1NC(=S)NC1=S 39104763 571890100 /nfs/dbraw/zinc/89/01/00/571890100.db2.gz BLBIVQGWOWPMLR-BYPYZUCNSA-N 0 0 174.294 0.816 10 0 ACAERN CC(C)[C@@]1(C)O[C@@H](CO)CN1C 39104627 571890633 /nfs/dbraw/zinc/89/06/33/571890633.db2.gz WDYWJORVBQKRDL-RKDXNWHRSA-N 0 0 173.256 0.682 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)C[S@@]1=O 39104876 571890136 /nfs/dbraw/zinc/89/01/36/571890136.db2.gz HXOAPJGYPZFHID-WRWORJQWSA-N 0 0 175.253 0.237 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)C[S@]1=O 39104878 571890146 /nfs/dbraw/zinc/89/01/46/571890146.db2.gz HXOAPJGYPZFHID-CPCISQLKSA-N 0 0 175.253 0.237 10 0 ACAERN CCC[C@](O)(CC)c1nnnn1C 687876719 571890196 /nfs/dbraw/zinc/89/01/96/571890196.db2.gz ZEFLIQRKPSOVLN-MRVPVSSYSA-N 0 0 184.243 0.608 10 0 ACAERN CC[C@@H]1N=C([C@@]2(C)CCCO2)NC1=O 233952902 571890201 /nfs/dbraw/zinc/89/02/01/571890201.db2.gz GRUFUZSZEBGCJY-OIBJUYFYSA-N 0 0 196.250 0.862 10 0 ACAERN Cc1nn(C)cc1[C@@H](C)NC1COC1 87194889 571890210 /nfs/dbraw/zinc/89/02/10/571890210.db2.gz RPRJLBAMCTWPNA-SSDOTTSWSA-N 0 0 195.266 0.778 10 0 ACAERN O=NN1C(=O)N[C@H]2CCC[C@H]21 39111683 571890216 /nfs/dbraw/zinc/89/02/16/571890216.db2.gz GSGNCVDAOOUKAP-CRCLSJGQSA-N 0 0 155.157 0.614 10 0 ACAERN Cc1cc(-c2nnnn2C)ncc1N 687876713 571890229 /nfs/dbraw/zinc/89/02/29/571890229.db2.gz NDPPZIUZPMZRPK-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN C[C@@H](NC1COC1)c1cnn(C)c1 87194428 571890249 /nfs/dbraw/zinc/89/02/49/571890249.db2.gz FJWDGRQLRDTZSK-SSDOTTSWSA-N 0 0 181.239 0.470 10 0 ACAERN CCCCOn1cc[nH]c1=O 196390974 571890255 /nfs/dbraw/zinc/89/02/55/571890255.db2.gz ZAPZXOZKKOLQEB-UHFFFAOYSA-N 0 0 156.185 0.405 10 0 ACAERN C[C@H]1CCC[C@](O)(c2nnnn2C)C1 687876439 571890263 /nfs/dbraw/zinc/89/02/63/571890263.db2.gz LYFAKGYIRGQVIS-IONNQARKSA-N 0 0 196.254 0.608 10 0 ACAERN Cn1nnnc1-c1cccc(F)c1N 687877290 571890271 /nfs/dbraw/zinc/89/02/71/571890271.db2.gz PHVGSLFVWMHRHE-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN C[C@H](C1CC1)[C@@H](O)Cc1cn(C)nn1 235415327 571890307 /nfs/dbraw/zinc/89/03/07/571890307.db2.gz UMSQYVXHOLUPPO-XCBNKYQSSA-N 0 0 195.266 0.765 10 0 ACAERN C1=c2ncc3occc3c2=C1 39051037 571890386 /nfs/dbraw/zinc/89/03/86/571890386.db2.gz LKRBFLFTIMWEOU-UHFFFAOYSA-N 0 0 143.145 0.402 10 0 ACAERN C[C@H](C1CC1)N(C)c1nnc(CN)o1 235408629 571890396 /nfs/dbraw/zinc/89/03/96/571890396.db2.gz CGBACQACSYWNIN-ZCFIWIBFSA-N 0 0 196.254 0.763 10 0 ACAERN C[C@H]1CCC[C@@](O)(c2nnnn2C)C1 687876432 571890405 /nfs/dbraw/zinc/89/04/05/571890405.db2.gz LYFAKGYIRGQVIS-CBAPKCEASA-N 0 0 196.254 0.608 10 0 ACAERN C[C@H](C(=O)[O-])N(C)C[C@H]1CCC[NH2+]1 300054688 571890419 /nfs/dbraw/zinc/89/04/19/571890419.db2.gz CXKJPQZYYBFSLM-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN CC[C@@H]1N=C(C[C@@H]2CCOC2)NC1=O 233952309 571890446 /nfs/dbraw/zinc/89/04/46/571890446.db2.gz DQCGMWXDHWFVST-YUMQZZPRSA-N 0 0 196.250 0.720 10 0 ACAERN O=NN1C(=O)N[C@@H]2CCC[C@H]21 39111682 571890490 /nfs/dbraw/zinc/89/04/90/571890490.db2.gz GSGNCVDAOOUKAP-RFZPGFLSSA-N 0 0 155.157 0.614 10 0 ACAERN C[C@@](C[NH3+])(C[C@H]1CCOC1)C(=O)[O-] 235412521 571890492 /nfs/dbraw/zinc/89/04/92/571890492.db2.gz TVOFQEVWOPBRIZ-APPZFPTMSA-N 0 0 187.239 0.463 10 0 ACAERN CC[C@@H]1N=C([C@@H]2CCOC2)NC1=O 233952748 571890522 /nfs/dbraw/zinc/89/05/22/571890522.db2.gz ABJZIZNPEYRBEI-RQJHMYQMSA-N 0 0 182.223 0.330 10 0 ACAERN C[C@@](C[NH3+])(C[C@H]1CCCO1)C(=O)[O-] 235412457 571890531 /nfs/dbraw/zinc/89/05/31/571890531.db2.gz UGFVFDORDUYCLJ-APPZFPTMSA-N 0 0 187.239 0.605 10 0 ACAERN CC(C)C1=CNc2ncnn2C1 39105855 571890563 /nfs/dbraw/zinc/89/05/63/571890563.db2.gz LKVVHVGKDLFNOX-UHFFFAOYSA-N 0 0 164.212 0.744 10 0 ACAERN O=C1CCN=C(Nc2ccccc2)N1 196389517 571890575 /nfs/dbraw/zinc/89/05/75/571890575.db2.gz SAXGDPSAEQEULH-UHFFFAOYSA-N 0 0 189.218 0.974 10 0 ACAERN CC(C)N1C(=O)OCC(=O)N1C 39104591 571890608 /nfs/dbraw/zinc/89/06/08/571890608.db2.gz JFWYDMNCZPCQIY-UHFFFAOYSA-N 0 0 172.184 0.220 10 0 ACAERN c1cc(CNC2COC2)co1 87194875 571890610 /nfs/dbraw/zinc/89/06/10/571890610.db2.gz IFDOOLBDUFDDGJ-UHFFFAOYSA-N 0 0 153.181 0.768 10 0 ACAERN COCO[C@@H](C)[C@@H](C)CO 196382613 571890668 /nfs/dbraw/zinc/89/06/68/571890668.db2.gz AAXZKNOXRRHDTE-BQBZGAKWSA-N 0 0 148.202 0.624 10 0 ACAERN CC[C@@H]1N=C(C[C@H]2CCOC2)NC1=O 233952346 571890690 /nfs/dbraw/zinc/89/06/90/571890690.db2.gz DQCGMWXDHWFVST-SFYZADRCSA-N 0 0 196.250 0.720 10 0 ACAERN CN(C)C(=O)NC[C@H]1CCC[C@@H]1O 85629091 571890757 /nfs/dbraw/zinc/89/07/57/571890757.db2.gz LZLAHZYVXOFQFP-SFYZADRCSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@@H](O)C(C)(C)NO 196384416 571890812 /nfs/dbraw/zinc/89/08/12/571890812.db2.gz MAGBWLWWRFVEJL-SCSAIBSYSA-N 0 0 119.164 0.125 10 0 ACAERN CN(C)C(=O)NC[C@H]1CCC[C@H]1O 85629104 571890829 /nfs/dbraw/zinc/89/08/29/571890829.db2.gz LZLAHZYVXOFQFP-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN CC(C)N1C(=O)O[C@H](CO)[C@@H]1C 39104642 571890839 /nfs/dbraw/zinc/89/08/39/571890839.db2.gz UPYGTXFCNXHUOJ-NKWVEPMBSA-N 0 0 173.212 0.596 10 0 ACAERN COCC[C@@H](C)[C@H](O)CCCO 234689098 571890896 /nfs/dbraw/zinc/89/08/96/571890896.db2.gz HWXOZWUREGPELC-RKDXNWHRSA-N 0 0 176.256 0.792 10 0 ACAERN CC[C@@H]1N=C(c2ccncn2)NC1=O 233954031 571892608 /nfs/dbraw/zinc/89/26/08/571892608.db2.gz XGHXVPRPNITJPM-LURJTMIESA-N 0 0 190.206 0.132 10 0 ACAERN C[C@]12CCCN1C(=O)NC2=O 39115559 571892612 /nfs/dbraw/zinc/89/26/12/571892612.db2.gz CNWNKXCLRLNSGE-SSDOTTSWSA-N 0 0 154.169 0.091 10 0 ACAERN CC(C)c1nc(CNC=O)no1 39104393 571890997 /nfs/dbraw/zinc/89/09/97/571890997.db2.gz INXAEIKSZDDPIR-UHFFFAOYSA-N 0 0 169.184 0.439 10 0 ACAERN COC[C@@H]1C[C@@H](C(C)=O)C(=O)O1 196383092 571891001 /nfs/dbraw/zinc/89/10/01/571891001.db2.gz KAGVOTCKIQSOOP-BQBZGAKWSA-N 0 0 172.180 0.154 10 0 ACAERN CCOC(CN(O)C(N)=O)OCC 196390939 571891012 /nfs/dbraw/zinc/89/10/12/571891012.db2.gz DNVQAEZTULLJMF-UHFFFAOYSA-N 0 0 192.215 0.155 10 0 ACAERN CC(C)[C@H]1OC(=O)[C@H](C)OC1=O 39104553 571891037 /nfs/dbraw/zinc/89/10/37/571891037.db2.gz YERALMNRPJTTGO-NTSWFWBYSA-N 0 0 172.180 0.500 10 0 ACAERN C[C@H](CCCO)[NH2+]C/C=C/C(=O)[O-] 235411874 571891081 /nfs/dbraw/zinc/89/10/81/571891081.db2.gz ZDWMXQGNDNXYQA-IBDUZEINSA-N 0 0 187.239 0.378 10 0 ACAERN CC(C)[C@@H]1OC(=O)C[C@H](O)[C@H]1C 39104567 571891089 /nfs/dbraw/zinc/89/10/89/571891089.db2.gz GZGROEXVPWSNDV-FJXKBIBVSA-N 0 0 172.224 0.955 10 0 ACAERN CC[C@@H]1N=C([C@@H]2C[C@@H]2C)NC1=O 233952879 571891097 /nfs/dbraw/zinc/89/10/97/571891097.db2.gz BTBFKSDPTCSHEJ-XVMARJQXSA-N 0 0 166.224 0.949 10 0 ACAERN c1csc(CNC2COC2)n1 87194595 571891119 /nfs/dbraw/zinc/89/11/19/571891119.db2.gz PWIPHEYEPHGQSH-UHFFFAOYSA-N 0 0 170.237 0.632 10 0 ACAERN CCCCCN1CCNCC1=O 39113785 571892633 /nfs/dbraw/zinc/89/26/33/571892633.db2.gz VKKFZFFHARJMSE-UHFFFAOYSA-N 0 0 170.256 0.608 10 0 ACAERN Nc1cc[n+]([O-])cc1Br 687727666 571891338 /nfs/dbraw/zinc/89/13/38/571891338.db2.gz WATHDVKYBVZTQE-UHFFFAOYSA-N 0 0 189.012 0.665 10 0 ACAERN Cc1cccc2c1NCc1nnnn1-2 39115268 571891340 /nfs/dbraw/zinc/89/13/40/571891340.db2.gz FJZHLYXQFVTTJE-UHFFFAOYSA-N 0 0 187.206 0.896 10 0 ACAERN C[C@@]12CCCC(=O)[C@@H]1OCCO2 39116396 571891374 /nfs/dbraw/zinc/89/13/74/571891374.db2.gz NHEYBIOYXDLOMG-DTWKUNHWSA-N 0 0 170.208 0.914 10 0 ACAERN CC(C)[NH2+]Cc1cc(=O)[n-]o1 39112958 571891376 /nfs/dbraw/zinc/89/13/76/571891376.db2.gz XWMPCLAEKRUVBX-UHFFFAOYSA-N 0 0 156.185 0.878 10 0 ACAERN CCCCn1c(N)noc1=O 39116048 571892641 /nfs/dbraw/zinc/89/26/41/571892641.db2.gz ZLLGNJIBZZUCMU-UHFFFAOYSA-N 0 0 157.173 0.219 10 0 ACAERN CN1C2(CCCC2)OC[C@]1(C)CO 39114505 571891397 /nfs/dbraw/zinc/89/13/97/571891397.db2.gz RBTGOEOSVRWCJA-VIFPVBQESA-N 0 0 185.267 0.970 10 0 ACAERN C[C@@]12CCCN1C(=O)NC2=O 39115558 571892646 /nfs/dbraw/zinc/89/26/46/571892646.db2.gz CNWNKXCLRLNSGE-ZETCQYMHSA-N 0 0 154.169 0.091 10 0 ACAERN Nc1sc2ncccc2[n+]1[O-] 687727442 571891419 /nfs/dbraw/zinc/89/14/19/571891419.db2.gz DFAOWLIXDQOBBD-UHFFFAOYSA-N 0 0 167.193 0.512 10 0 ACAERN Cc1nc2noc(C)c2c(=O)[nH]1 39113217 571891425 /nfs/dbraw/zinc/89/14/25/571891425.db2.gz GDMPIUPDHAPENB-UHFFFAOYSA-N 0 0 165.152 0.528 10 0 ACAERN CC1=NC(C)(C)NC1 39115638 571891432 /nfs/dbraw/zinc/89/14/32/571891432.db2.gz ZEAQWGKOKPVPJP-UHFFFAOYSA-N 0 0 112.176 0.787 10 0 ACAERN C[C@H]1C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1C 39115647 571891436 /nfs/dbraw/zinc/89/14/36/571891436.db2.gz DDGHFNSZKFJZDI-XVMARJQXSA-N 0 0 157.213 0.800 10 0 ACAERN Cc1cnn2cc[nH]c12 39115655 571891444 /nfs/dbraw/zinc/89/14/44/571891444.db2.gz UNJSXYNESSKBEH-UHFFFAOYSA-N 0 0 121.143 0.971 10 0 ACAERN CN(C)C1=NC(=O)CC1 139109698 571891450 /nfs/dbraw/zinc/89/14/50/571891450.db2.gz RNHBEBZXCWWLJF-UHFFFAOYSA-N 0 0 126.159 0.267 10 0 ACAERN Cc1cc(N2CCNC2=O)on1 39113251 571891463 /nfs/dbraw/zinc/89/14/63/571891463.db2.gz MLRSWNZMUSVOPF-UHFFFAOYSA-N 0 0 167.168 0.513 10 0 ACAERN CC1=CN=C2C(=O)N=C(N)C=C12 39115781 571891469 /nfs/dbraw/zinc/89/14/69/571891469.db2.gz QAKBGAXIZTWCIX-UHFFFAOYSA-N 0 0 161.164 0.169 10 0 ACAERN CCCNc1ccnc(N)[n+]1[O-] 687727632 571891482 /nfs/dbraw/zinc/89/14/82/571891482.db2.gz KTJORCOQPMCZFR-UHFFFAOYSA-N 0 0 168.200 0.119 10 0 ACAERN CCO[C@H]1C[C@@H](C(=O)[O-])[N@H+](C)C1 39116112 571891489 /nfs/dbraw/zinc/89/14/89/571891489.db2.gz ZNJQFKPJHLPEDX-BQBZGAKWSA-N 0 0 173.212 0.180 10 0 ACAERN Nc1c[n+]([O-])nc(Cl)c1Cl 687727591 571891499 /nfs/dbraw/zinc/89/14/99/571891499.db2.gz PEWFHYHRRIEXSX-UHFFFAOYSA-N 0 0 181.002 0.818 10 0 ACAERN CC(=O)[C@]12CCC[C@H]1O2 139105660 571891505 /nfs/dbraw/zinc/89/15/05/571891505.db2.gz OAVZVNDSDPGHBL-RNFRBKRXSA-N 0 0 126.155 0.897 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1C 39115645 571891519 /nfs/dbraw/zinc/89/15/19/571891519.db2.gz DDGHFNSZKFJZDI-QYNIQEEDSA-N 0 0 157.213 0.800 10 0 ACAERN C[C@H]1[NH2+]CCc2c1o[n-]c2=O 39112929 571891524 /nfs/dbraw/zinc/89/15/24/571891524.db2.gz RYLYKHOOXLZCPM-SCSAIBSYSA-N 0 0 154.169 0.587 10 0 ACAERN C[C@@](C[NH3+])(C[C@@H]1CCCO1)C(=O)[O-] 235411675 571891527 /nfs/dbraw/zinc/89/15/27/571891527.db2.gz UGFVFDORDUYCLJ-CBAPKCEASA-N 0 0 187.239 0.605 10 0 ACAERN CN=C1N(O)C(C)(C)N(C)C1(C)C 687727158 571891543 /nfs/dbraw/zinc/89/15/43/571891543.db2.gz UCVWOGOOOAKCLW-UHFFFAOYSA-N 0 0 185.271 0.575 10 0 ACAERN CCn1cc(-c2cc(=O)[nH]cn2)cn1 234261465 571891546 /nfs/dbraw/zinc/89/15/46/571891546.db2.gz VQGCZZKFRONHCL-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN O=C1c2cccn2[C@@H](O)[C@@H]2CCCN12 139145562 571891554 /nfs/dbraw/zinc/89/15/54/571891554.db2.gz HCUUPLSJSZHJSJ-WPRPVWTQSA-N 0 0 192.218 0.597 10 0 ACAERN CC[C@@H]1N=C(c2ccccn2)NC1=O 233953963 571891582 /nfs/dbraw/zinc/89/15/82/571891582.db2.gz LEEUHXUNBHDBSQ-ZETCQYMHSA-N 0 0 189.218 0.737 10 0 ACAERN CC(=O)O[C@@H]1CC[C@@H](CO)OC1 39116537 571891589 /nfs/dbraw/zinc/89/15/89/571891589.db2.gz VFIDZWMFCZYRPV-JGVFFNPUSA-N 0 0 174.196 0.089 10 0 ACAERN CCC[C@H](F)C[C@H]([NH3+])C(=O)[O-] 39058358 571891666 /nfs/dbraw/zinc/89/16/66/571891666.db2.gz QFXLYPFHIHGWMF-WDSKDSINSA-N 0 0 163.192 0.927 10 0 ACAERN CN1C(=O)NC2(CCCC2)[C@H]1O 39111866 571891729 /nfs/dbraw/zinc/89/17/29/571891729.db2.gz YSZQZUIUBUYNAS-ZCFIWIBFSA-N 0 0 170.212 0.273 10 0 ACAERN CC1(C)O[C@@H]1C(=O)[C@@H]1OC1(C)C 139139135 571891741 /nfs/dbraw/zinc/89/17/41/571891741.db2.gz MXUNDLSTLKKJNM-KNVOCYPGSA-N 0 0 170.208 0.910 10 0 ACAERN COC(=O)c1c[n+]([O-])cc2[nH]ccc12 687727153 571891743 /nfs/dbraw/zinc/89/17/43/571891743.db2.gz RERKUVDFGYTJRU-UHFFFAOYSA-N 0 0 192.174 0.588 10 0 ACAERN CC[C@@H]1N=C([C@H]2C[C@@H]2C)NC1=O 233953068 571891753 /nfs/dbraw/zinc/89/17/53/571891753.db2.gz BTBFKSDPTCSHEJ-ACZMJKKPSA-N 0 0 166.224 0.949 10 0 ACAERN CCC[C@@H]([NH3+])[P@@](=O)([O-])OC 39116260 571891705 /nfs/dbraw/zinc/89/17/05/571891705.db2.gz KNZUTCNEWJTAIA-YFKPBYRVSA-N 0 0 167.145 0.903 10 0 ACAERN Cc1cc(C2=NCCN2)no1 39112854 571891768 /nfs/dbraw/zinc/89/17/68/571891768.db2.gz SJOPWAHTKBTUDS-UHFFFAOYSA-N 0 0 151.169 0.333 10 0 ACAERN COC(=O)[C@H](O)CCCC(F)F 687877764 571891784 /nfs/dbraw/zinc/89/17/84/571891784.db2.gz NLNKAJNFJHRHNJ-RXMQYKEDSA-N 0 0 182.166 0.956 10 0 ACAERN CC[C@@H]1CC[C@@](O)(c2nnnn2C)C1 687877104 571891785 /nfs/dbraw/zinc/89/17/85/571891785.db2.gz OLHPFDVYVDNUQQ-APPZFPTMSA-N 0 0 196.254 0.608 10 0 ACAERN O=c1[nH]c2ccsc2[nH]c1=O 139152307 571891824 /nfs/dbraw/zinc/89/18/24/571891824.db2.gz WOQHXCRNXSUHIJ-UHFFFAOYSA-N 0 0 168.177 0.278 10 0 ACAERN CC1(C)O[C@H]1C(=O)[C@@H]1OC1(C)C 139139362 571891863 /nfs/dbraw/zinc/89/18/63/571891863.db2.gz MXUNDLSTLKKJNM-BQBZGAKWSA-N 0 0 170.208 0.910 10 0 ACAERN C[C@@H]1[NH2+]CCc2c1o[n-]c2=O 39112930 571891866 /nfs/dbraw/zinc/89/18/66/571891866.db2.gz RYLYKHOOXLZCPM-BYPYZUCNSA-N 0 0 154.169 0.587 10 0 ACAERN COC(=O)CCC[C@H](O)/C=C\CO 34599521 571891881 /nfs/dbraw/zinc/89/18/81/571891881.db2.gz UYQNHKSEORLHIJ-NHLYECAPSA-N 0 0 188.223 0.239 10 0 ACAERN CC1(C)CC(C(=O)[O-])[N+](=O)C1 39115666 571891882 /nfs/dbraw/zinc/89/18/82/571891882.db2.gz FQWPQFCRWPIEEI-UHFFFAOYSA-N 0 0 157.169 0.452 10 0 ACAERN CC[C@@](C)(O)c1cc(N)on1 39112956 571891921 /nfs/dbraw/zinc/89/19/21/571891921.db2.gz WGZRJWRMVMPRML-SSDOTTSWSA-N 0 0 156.185 0.874 10 0 ACAERN CC[C@H](O)[C@@H](C)[C@H](C)O 39115703 571891924 /nfs/dbraw/zinc/89/19/24/571891924.db2.gz HSFITJPGVVSHAQ-ACZMJKKPSA-N 0 0 132.203 0.774 10 0 ACAERN CC(=O)OC[C@@H](CO)c1ccncc1 34599684 571891936 /nfs/dbraw/zinc/89/19/36/571891936.db2.gz DERYXJMBWZLFHF-SNVBAGLBSA-N 0 0 195.218 0.721 10 0 ACAERN O[C@@H]1C[C@@H]2C[C@@H](O)C(F)(F)[C@H]2O1 39111965 571891938 /nfs/dbraw/zinc/89/19/38/571891938.db2.gz 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39116127 571892758 /nfs/dbraw/zinc/89/27/58/571892758.db2.gz NHFPEQLLHAVQCD-UHFFFAOYSA-N 0 0 162.152 0.298 10 0 ACAERN Cc1[nH]c(=S)n(C)c1CC(N)=O 139172610 571892782 /nfs/dbraw/zinc/89/27/82/571892782.db2.gz HJWIIXWNQXCRDS-UHFFFAOYSA-N 0 0 185.252 0.419 10 0 ACAERN C=C/C=C(\CO)C(=O)OC 39115801 571892787 /nfs/dbraw/zinc/89/27/87/571892787.db2.gz VBCIGNGOLLSOTQ-GQCTYLIASA-N 0 0 142.154 0.264 10 0 ACAERN Cc1nc2ncccn2c1C(N)=O 39116601 571892791 /nfs/dbraw/zinc/89/27/91/571892791.db2.gz QZHGICKFSOPGSN-UHFFFAOYSA-N 0 0 176.179 0.137 10 0 ACAERN COC[C@H](C)CNc1nnc(N)o1 234692032 571892805 /nfs/dbraw/zinc/89/28/05/571892805.db2.gz LVAYPTFGJHZZEU-RXMQYKEDSA-N 0 0 186.215 0.346 10 0 ACAERN O=C1CCC[C@@]2(O)C[C@H]2C1 39115772 571892809 /nfs/dbraw/zinc/89/28/09/571892809.db2.gz QHXDBEBZBOENQH-HTRCEHHLSA-N 0 0 140.182 0.881 10 0 ACAERN CC[C@@H]1N=C(c2cscn2)NC1=O 233954126 571892819 /nfs/dbraw/zinc/89/28/19/571892819.db2.gz LGTJBUIDXJIWDK-YFKPBYRVSA-N 0 0 195.247 0.798 10 0 ACAERN 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/nfs/dbraw/zinc/89/30/96/571893096.db2.gz KTGHLGJJYSJUCZ-UHFFFAOYSA-N 0 0 186.215 0.366 10 0 ACAERN COC[C@@H](C)[C@H](O)Cc1cn(C)nn1 234690642 571893098 /nfs/dbraw/zinc/89/30/98/571893098.db2.gz UJTGTHNEOXHIAM-VXNVDRBHSA-N 0 0 199.254 0.001 10 0 ACAERN CC[C@H](O)[C@@H](F)C(=O)N1CCCC1 39055081 571893109 /nfs/dbraw/zinc/89/31/09/571893109.db2.gz WAONODQLNCEWSW-JGVFFNPUSA-N 0 0 189.230 0.718 10 0 ACAERN COC(=O)[C@H](CC(C)C)NN 39058163 571893122 /nfs/dbraw/zinc/89/31/22/571893122.db2.gz UNRVVFPVTIIHBN-LURJTMIESA-N 0 0 160.217 0.037 10 0 ACAERN Cc1nc(CN[C@H](C)CCCO)no1 235415971 571893155 /nfs/dbraw/zinc/89/31/55/571893155.db2.gz BGBIXAZTLGYNKW-SSDOTTSWSA-N 0 0 199.254 0.629 10 0 ACAERN COC(C)(C)CCO[C@H](C)C(N)=O 234691324 571893162 /nfs/dbraw/zinc/89/31/62/571893162.db2.gz KEPIZWFPPPIHPK-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN CC[C@@H]1N=C(c2cccnc2)NC1=O 233953971 571893164 /nfs/dbraw/zinc/89/31/64/571893164.db2.gz IIZJBHKJTOQFTG-QMMMGPOBSA-N 0 0 189.218 0.737 10 0 ACAERN C[C@@H](O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO 39116313 571893187 /nfs/dbraw/zinc/89/31/87/571893187.db2.gz GGOXZOIAIGTWBD-MQIGXGKASA-N 0 0 168.236 0.798 10 0 ACAERN CC(C)[C@@H]1OC(=O)[C@H]2CCCN12 39115935 571893204 /nfs/dbraw/zinc/89/32/04/571893204.db2.gz FTWZLDXGMKFVTB-SFYZADRCSA-N 0 0 169.224 0.990 10 0 ACAERN C[C@H](F)C(=O)n1ccnc1 39054706 571893208 /nfs/dbraw/zinc/89/32/08/571893208.db2.gz DUNDXYVZCDCNDX-YFKPBYRVSA-N 0 0 142.133 0.881 10 0 ACAERN CCC[C@@H](F)C[C@H]([NH3+])C(=O)[O-] 39058359 571893210 /nfs/dbraw/zinc/89/32/10/571893210.db2.gz QFXLYPFHIHGWMF-RITPCOANSA-N 0 0 163.192 0.927 10 0 ACAERN Cc1cc(=O)ccn1O 39116638 571893220 /nfs/dbraw/zinc/89/32/20/571893220.db2.gz GCYGSPRUBLPMKC-UHFFFAOYSA-N 0 0 125.127 0.394 10 0 ACAERN C[C@@H]1C[C@H](C(N)=O)N(O)C1(C)C 39116157 571893232 /nfs/dbraw/zinc/89/32/32/571893232.db2.gz UKHHYXPDSURQLH-PHDIDXHHSA-N 0 0 172.228 0.350 10 0 ACAERN CN1Cc2cnccc2[C@@H]1C(N)=O 39116407 571893235 /nfs/dbraw/zinc/89/32/35/571893235.db2.gz 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/nfs/dbraw/zinc/89/33/44/571893344.db2.gz HUFBGIJJBISULH-YFKPBYRVSA-N 0 0 168.129 0.853 10 0 ACAERN CC[C@H]1CC[C@](O)(c2nnnn2C)C1 687877107 571893345 /nfs/dbraw/zinc/89/33/45/571893345.db2.gz OLHPFDVYVDNUQQ-IONNQARKSA-N 0 0 196.254 0.608 10 0 ACAERN CC[C@H](COC)n1cnc(CO)c1 300761724 571893350 /nfs/dbraw/zinc/89/33/50/571893350.db2.gz WSRCVAHHMOMALW-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN Nc1c([O-])[n+](=O)c2ccccc2n1O 687727668 571893353 /nfs/dbraw/zinc/89/33/53/571893353.db2.gz WOULOVFUWLZMKO-UHFFFAOYSA-O 0 0 194.170 0.081 10 0 ACAERN C[C@H]1Cc2c(o[n-]c2=O)C[NH2+]1 39112928 571893367 /nfs/dbraw/zinc/89/33/67/571893367.db2.gz ZSWCLGLPJOIUSB-BYPYZUCNSA-N 0 0 154.169 0.414 10 0 ACAERN CC[C@@H]1N=C(c2ccn(C)n2)NC1=O 233953992 571893386 /nfs/dbraw/zinc/89/33/86/571893386.db2.gz OSZMLYZVGRCEOH-LURJTMIESA-N 0 0 192.222 0.075 10 0 ACAERN CC(C)OCC1(S(N)(=O)=O)CC1 39054047 571893395 /nfs/dbraw/zinc/89/33/95/571893395.db2.gz FKUKMIZFHRSZAV-UHFFFAOYSA-N 0 0 193.268 0.233 10 0 ACAERN Cc1nnc(CN[C@H](C)CCCO)o1 235415898 571893403 /nfs/dbraw/zinc/89/34/03/571893403.db2.gz NKXQYWCNGJGUEU-SSDOTTSWSA-N 0 0 199.254 0.629 10 0 ACAERN O[C@@H]1C[C@H]2C[C@@H]12 139102856 571893418 /nfs/dbraw/zinc/89/34/18/571893418.db2.gz UWTUNLLADDKYTM-UOWFLXDJSA-N 0 0 84.118 0.387 10 0 ACAERN Cc1ccc(O)[nH]c1=O 39116644 571893425 /nfs/dbraw/zinc/89/34/25/571893425.db2.gz KBUWQCXQODASRJ-UHFFFAOYSA-N 0 0 125.127 0.389 10 0 ACAERN CON[C@]1(C)CCC[C@H]1O 39115870 571893441 /nfs/dbraw/zinc/89/34/41/571893441.db2.gz YLPOCIIWNFADTQ-RNFRBKRXSA-N 0 0 145.202 0.441 10 0 ACAERN Cc1ccc2c([n+]1[O-])NCCOC2 687727154 571893478 /nfs/dbraw/zinc/89/34/78/571893478.db2.gz RPHBFKDQKQKXNX-UHFFFAOYSA-N 0 0 180.207 0.571 10 0 ACAERN CC(C)C(=O)[C@@H]1O[C@@H]1C 39132215 571898563 /nfs/dbraw/zinc/89/85/63/571898563.db2.gz RVCFTZRSRVQVQG-IYSWYEEDSA-N 0 0 128.171 0.999 10 0 ACAERN C[C@@H]1O[C@H](C)C=C[C@H]1O 39115684 571893593 /nfs/dbraw/zinc/89/35/93/571893593.db2.gz NLOKNHKUHFSNCO-DSYKOEDSSA-N 0 0 128.171 0.711 10 0 ACAERN CCc1cc2nc(C)nn2[nH]1 39115909 571893601 /nfs/dbraw/zinc/89/36/01/571893601.db2.gz CORAIDNLRZLPEB-UHFFFAOYSA-N 0 0 150.185 0.928 10 0 ACAERN CC(C)(O)[N@@H+]1CCC[C@H]1C(=O)[O-] 39116102 571893647 /nfs/dbraw/zinc/89/36/47/571893647.db2.gz NWALICKSIGQJKZ-LURJTMIESA-N 0 0 173.212 0.264 10 0 ACAERN CC(C)n1cnc2c(N)[n+]([O-])cnc21 687727459 571893661 /nfs/dbraw/zinc/89/36/61/571893661.db2.gz QFRDTGUEESKWQV-UHFFFAOYSA-N 0 0 193.210 0.228 10 0 ACAERN c1noc2ncn3cnnc3c12 39113093 571893693 /nfs/dbraw/zinc/89/36/93/571893693.db2.gz LPOHEHUKDXYLPP-UHFFFAOYSA-N 0 0 161.124 0.266 10 0 ACAERN CC1=NC(C)(C)CN(C)C1=O 39113475 571893696 /nfs/dbraw/zinc/89/36/96/571893696.db2.gz SHUKIJFGXBAYKU-UHFFFAOYSA-N 0 0 154.213 0.698 10 0 ACAERN Cc1c(Cl)c(N)cc[n+]1[O-] 687727568 571893713 /nfs/dbraw/zinc/89/37/13/571893713.db2.gz BIIGDBDJHCVWOG-UHFFFAOYSA-N 0 0 158.588 0.864 10 0 ACAERN [O-][n+]1cc(Cl)cc2nc[nH]c21 687727575 571893719 /nfs/dbraw/zinc/89/37/19/571893719.db2.gz FKFPYSYYAOOQLC-UHFFFAOYSA-N 0 0 169.571 0.850 10 0 ACAERN COC(=O)/C=C\N1CCCO[C@@H](C)C1 211597500 571893720 /nfs/dbraw/zinc/89/37/20/571893720.db2.gz BPDFOJBXFLHMGJ-RNEXMXFGSA-N 0 0 199.250 0.784 10 0 ACAERN C[C@@](C[NH3+])(COCC1CC1)C(=O)[O-] 235411438 571893729 /nfs/dbraw/zinc/89/37/29/571893729.db2.gz OFQGQWQJVKQHRM-SECBINFHSA-N 0 0 187.239 0.463 10 0 ACAERN Cc1nsc2nc[n+]([O-])c(N)c12 687727460 571893742 /nfs/dbraw/zinc/89/37/42/571893742.db2.gz RCKHOOFJPAGGMF-UHFFFAOYSA-N 0 0 182.208 0.215 10 0 ACAERN Cc1nc(-c2nnnn2C)ccc1N 687877102 571893768 /nfs/dbraw/zinc/89/37/68/571893768.db2.gz OKZCDYSUAUSCGV-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN COc1ccc2[n-]c(=N)[n+](O)nc2c1 687727580 571893801 /nfs/dbraw/zinc/89/38/01/571893801.db2.gz JYOZFLUHYLDDSF-UHFFFAOYSA-N 0 0 193.186 0.068 10 0 ACAERN CC[C@@H]1N=C([C@]2(C)CCCO2)NC1=O 233953087 571893812 /nfs/dbraw/zinc/89/38/12/571893812.db2.gz GRUFUZSZEBGCJY-XVKPBYJWSA-N 0 0 196.250 0.862 10 0 ACAERN Nn1nnc2cccc(/C=C\CO)c21 34599568 571893817 /nfs/dbraw/zinc/89/38/17/571893817.db2.gz HCZUYPNCZAPHSZ-RQOWECAXSA-N 0 0 190.206 0.151 10 0 ACAERN C[C@H](O)C[C@@H]1C[C@H](CCO)C(=O)O1 34599517 571893820 /nfs/dbraw/zinc/89/38/20/571893820.db2.gz FWOZSTFAXJAMFE-BIIVOSGPSA-N 0 0 188.223 0.071 10 0 ACAERN CN(CCCO)c1cc(N)ns1 300760775 571893882 /nfs/dbraw/zinc/89/38/82/571893882.db2.gz METHEKCUVCISBP-UHFFFAOYSA-N 0 0 187.268 0.544 10 0 ACAERN CC[C@H]1CC[C@@](O)(c2nnnn2C)C1 687877106 571893893 /nfs/dbraw/zinc/89/38/93/571893893.db2.gz OLHPFDVYVDNUQQ-CBAPKCEASA-N 0 0 196.254 0.608 10 0 ACAERN CC1(C)O[C@@H]1C(=O)[C@H]1OC1(C)C 139139253 571893903 /nfs/dbraw/zinc/89/39/03/571893903.db2.gz MXUNDLSTLKKJNM-RNFRBKRXSA-N 0 0 170.208 0.910 10 0 ACAERN COC[C@@](C)(O)c1ncccc1OC 234691691 571893904 /nfs/dbraw/zinc/89/39/04/571893904.db2.gz IVBHCEFXXYXLGL-SNVBAGLBSA-N 0 0 197.234 0.944 10 0 ACAERN CC(C)C1CC(O)(c2nnnn2C)C1 687877865 571893912 /nfs/dbraw/zinc/89/39/12/571893912.db2.gz RCFNDGSJJVILDZ-UHFFFAOYSA-N 0 0 196.254 0.464 10 0 ACAERN CC[C@@H]1CC[C@](O)(c2nnnn2C)C1 687877108 571893933 /nfs/dbraw/zinc/89/39/33/571893933.db2.gz OLHPFDVYVDNUQQ-VXNVDRBHSA-N 0 0 196.254 0.608 10 0 ACAERN COC(=O)[C@H]1O[C@H](O)c2ccccc21 39117356 571894009 /nfs/dbraw/zinc/89/40/09/571894009.db2.gz IJYFBCJOBKVQIV-IUCAKERBSA-N 0 0 194.186 0.922 10 0 ACAERN COc1ccc2c(c1)O[C@@H](O)CC2=O 39117362 571894023 /nfs/dbraw/zinc/89/40/23/571894023.db2.gz LZBSJHLBMCETOC-SNVBAGLBSA-N 0 0 194.186 0.979 10 0 ACAERN CC(C)[C@@H]1NC(=O)[C@@H](C)N1 39120663 571894029 /nfs/dbraw/zinc/89/40/29/571894029.db2.gz NEXIWASIBNYKPX-RITPCOANSA-N 0 0 142.202 0.076 10 0 ACAERN CCC(=O)CC(=O)NC(C)=O 196395618 571894056 /nfs/dbraw/zinc/89/40/56/571894056.db2.gz BUBUGYOZJZARFS-UHFFFAOYSA-N 0 0 157.169 0.018 10 0 ACAERN CN(C)C(=O)Cc1ccno1 39123945 571894068 /nfs/dbraw/zinc/89/40/68/571894068.db2.gz WEZNNGQMWJXJEB-UHFFFAOYSA-N 0 0 154.169 0.305 10 0 ACAERN COC(=O)[C@@H]1O[C@@H](O)c2ccccc21 39117354 571894079 /nfs/dbraw/zinc/89/40/79/571894079.db2.gz IJYFBCJOBKVQIV-RKDXNWHRSA-N 0 0 194.186 0.922 10 0 ACAERN CCO[C@@H]1CCCN1C(C)=O 39070481 571894080 /nfs/dbraw/zinc/89/40/80/571894080.db2.gz FIVVIEYXCYDSHJ-MRVPVSSYSA-N 0 0 157.213 0.991 10 0 ACAERN CCCCN1C[C@]1(C)C(N)=O 39065099 571894096 /nfs/dbraw/zinc/89/40/96/571894096.db2.gz PKIURTDSFXCFFZ-HNHGDDPOSA-N 0 0 156.229 0.346 10 0 ACAERN C1=c2ccccc2=C2CC1=NO2 39123952 571894098 /nfs/dbraw/zinc/89/40/98/571894098.db2.gz SGQQJLJUOGTHKE-UHFFFAOYSA-N 0 0 157.172 0.365 10 0 ACAERN CCOC(=O)N1C[C@H]1C(C)=O 39070413 571894100 /nfs/dbraw/zinc/89/41/00/571894100.db2.gz IEDRPYJINSSXQC-UUEFVBAFSA-N 0 0 157.169 0.416 10 0 ACAERN COC[C@@H](C)N(C)C(=O)C(C)(C)O 234699225 571899475 /nfs/dbraw/zinc/89/94/75/571899475.db2.gz NHDLYGHTTILOHL-SSDOTTSWSA-N 0 0 189.255 0.251 10 0 ACAERN CCCn1ncc(C(=O)OC)n1 39058769 571894108 /nfs/dbraw/zinc/89/41/08/571894108.db2.gz PKTJPTDTTCAEPP-UHFFFAOYSA-N 0 0 169.184 0.475 10 0 ACAERN NC1=CC=C[C@@H](C(=O)[O-])C1 39083030 571894114 /nfs/dbraw/zinc/89/41/14/571894114.db2.gz WHXPQJVGELOCCX-RXMQYKEDSA-N 0 0 139.154 0.490 10 0 ACAERN COC(=O)[C@H]1CC[C@H]2O[C@@H]12 39087370 571894119 /nfs/dbraw/zinc/89/41/19/571894119.db2.gz YVFNRMBZWVSVDH-JKUQZMGJSA-N 0 0 142.154 0.337 10 0 ACAERN COC(=O)[C@H]1OC(=O)O[C@@H]1C 39087176 571894154 /nfs/dbraw/zinc/89/41/54/571894154.db2.gz YVVMFSJJRWQKLV-DMTCNVIQSA-N 0 0 160.125 0.083 10 0 ACAERN COC(=O)[C@H]1C2CCC(CC2)[C@H]1NO 39084762 571894163 /nfs/dbraw/zinc/89/41/63/571894163.db2.gz WHGAMPLHHIPKDO-ABIFROTESA-N 0 0 199.250 0.943 10 0 ACAERN CCCCOC(=O)[C@H]1CN1C 39088065 571894166 /nfs/dbraw/zinc/89/41/66/571894166.db2.gz FPDMNEIPALEINO-YOXFSPIKSA-N 0 0 157.213 0.644 10 0 ACAERN CCCCO[C@H]1OC(=O)C[C@@H]1[NH3+] 39089806 571894176 /nfs/dbraw/zinc/89/41/76/571894176.db2.gz WJHRJOTUERYXGV-XPUUQOCRSA-N 0 0 173.212 0.403 10 0 ACAERN CN(C)c1c[nH]c(=S)[nH]c1=O 39120987 571894198 /nfs/dbraw/zinc/89/41/98/571894198.db2.gz ACVCYXILOKGQKI-UHFFFAOYSA-N 0 0 171.225 0.498 10 0 ACAERN C[C@H]1C=C[C@H](C)N1C(=O)NO 39065074 571894219 /nfs/dbraw/zinc/89/42/19/571894219.db2.gz MIGFLYFLCABTNL-WDSKDSINSA-N 0 0 156.185 0.734 10 0 ACAERN CC(C)(C)NC(=O)N1CC1 39064215 571894238 /nfs/dbraw/zinc/89/42/38/571894238.db2.gz OZHPENBMSIDDAY-UHFFFAOYSA-N 0 0 142.202 0.810 10 0 ACAERN NC(=O)CONCC1=CCCC1 401177014 571894276 /nfs/dbraw/zinc/89/42/76/571894276.db2.gz RGQPBAAPDOTTLU-UHFFFAOYSA-N 0 0 170.212 0.103 10 0 ACAERN CCC[C@@H](O)CO[N+](=O)[O-] 687806754 571894280 /nfs/dbraw/zinc/89/42/80/571894280.db2.gz ZAYLQHAUCSLXCO-RXMQYKEDSA-N 0 0 149.146 0.356 10 0 ACAERN CC(=O)N1C[C@H](C(C)C)C1=O 39070127 571894284 /nfs/dbraw/zinc/89/42/84/571894284.db2.gz SCCVYODXFOMQGT-SSDOTTSWSA-N 0 0 155.197 0.647 10 0 ACAERN CC(=O)C1=N[C@@H](C)CO1 39068248 571894297 /nfs/dbraw/zinc/89/42/97/571894297.db2.gz QJSATJREYUEMPC-BYPYZUCNSA-N 0 0 127.143 0.393 10 0 ACAERN COC[C@@H](C)CNC=CC(=O)OC 234693037 571894318 /nfs/dbraw/zinc/89/43/18/571894318.db2.gz XCWXAECHWRWNBA-ZJELKQJVSA-N 0 0 187.239 0.545 10 0 ACAERN CC(C)N1[C@@H](C)[C@H]1CO 39077753 571894326 /nfs/dbraw/zinc/89/43/26/571894326.db2.gz HOMKQMVXFPZXSX-KJFJCRTCSA-N 0 0 129.203 0.460 10 0 ACAERN COC[C@H](C)[C@@H](O)Cc1cn(C)nn1 234694756 571894330 /nfs/dbraw/zinc/89/43/30/571894330.db2.gz UJTGTHNEOXHIAM-CBAPKCEASA-N 0 0 199.254 0.001 10 0 ACAERN C[C@H]1CCC(=O)N[C@@H]1C 39120614 571894339 /nfs/dbraw/zinc/89/43/39/571894339.db2.gz OVGWDFPNXYRAPV-NTSWFWBYSA-N 0 0 127.187 0.921 10 0 ACAERN [NH3+]C[C@H](OCc1cccnc1)C(=O)[O-] 301050108 571894353 /nfs/dbraw/zinc/89/43/53/571894353.db2.gz ZUBIFLUCGLPROX-QMMMGPOBSA-N 0 0 196.206 0.010 10 0 ACAERN CCC[C@H](NC(C)=O)C(C)=O 196395588 571894371 /nfs/dbraw/zinc/89/43/71/571894371.db2.gz BHFPBWNDEAUNMB-QMMMGPOBSA-N 0 0 157.213 0.880 10 0 ACAERN O[C@@H]1C(F)=CC=C(F)[C@@H]1O 39088346 571894392 /nfs/dbraw/zinc/89/43/92/571894392.db2.gz UVCHENBXWCRTKH-OLQVQODUSA-N 0 0 148.108 0.429 10 0 ACAERN CCCCOC(=O)[C@@H]1CN1C 39088064 571894431 /nfs/dbraw/zinc/89/44/31/571894431.db2.gz FPDMNEIPALEINO-JAVCKPHESA-N 0 0 157.213 0.644 10 0 ACAERN 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142.202 0.076 10 0 ACAERN Nc1cc(-c2ccccc2)nc[n+]1[O-] 687727230 571894842 /nfs/dbraw/zinc/89/48/42/571894842.db2.gz SYYSNARHKQFJIB-UHFFFAOYSA-N 0 0 187.202 0.964 10 0 ACAERN CC[C@]12CCCN=C1NC(N)=NC2=O 39117386 571894846 /nfs/dbraw/zinc/89/48/46/571894846.db2.gz ILHNKBOMJZRBBV-VIFPVBQESA-N 0 0 194.238 0.020 10 0 ACAERN CCCCO[C@@H]1OC(=O)C[C@H]1[NH3+] 39089805 571894880 /nfs/dbraw/zinc/89/48/80/571894880.db2.gz WJHRJOTUERYXGV-HTRCEHHLSA-N 0 0 173.212 0.403 10 0 ACAERN [NH3+][C@@H]1C=CCC(C(=O)[O-])=C1 39083036 571894904 /nfs/dbraw/zinc/89/49/04/571894904.db2.gz HQKRXDWKEIDRLS-ZCFIWIBFSA-N 0 0 139.154 0.285 10 0 ACAERN CCC1=C(N)CCOC1=O 39118694 571894925 /nfs/dbraw/zinc/89/49/25/571894925.db2.gz UQWMXKRMCFOLPN-UHFFFAOYSA-N 0 0 141.170 0.556 10 0 ACAERN O[C@H]1C[NH+](CCCC(F)F)C[C@@H]1O 687878445 571894943 /nfs/dbraw/zinc/89/49/43/571894943.db2.gz XJWKMLSMNOIKDY-BQBZGAKWSA-N 0 0 195.209 0.069 10 0 ACAERN CCCCO[C@@H]1OC(=O)C[C@@H]1[NH3+] 39089807 571894961 /nfs/dbraw/zinc/89/49/61/571894961.db2.gz WJHRJOTUERYXGV-POYBYMJQSA-N 0 0 173.212 0.403 10 0 ACAERN CCCNC(=O)N1C[C@H]1C 39064164 571895045 /nfs/dbraw/zinc/89/50/45/571895045.db2.gz ZQJRJMLGJPRFLO-VJSCVCEBSA-N 0 0 142.202 0.810 10 0 ACAERN COC[C@](C[NH3+])(C(=O)[O-])C1CC1 234694519 571895018 /nfs/dbraw/zinc/89/50/18/571895018.db2.gz OOYINJQGGGWMON-QMMMGPOBSA-N 0 0 173.212 0.073 10 0 ACAERN C[C@@H](C(N)=O)N(C)C(=O)N1CCCC1 711092880 571895023 /nfs/dbraw/zinc/89/50/23/571895023.db2.gz DPQGGWWGIMDEEO-ZETCQYMHSA-N 0 0 199.254 0.008 10 0 ACAERN Cn1nnnc1[C@]1(O)CCCC1(C)C 687878120 571895047 /nfs/dbraw/zinc/89/50/47/571895047.db2.gz SXQGFILEQRPKMX-SECBINFHSA-N 0 0 196.254 0.608 10 0 ACAERN CN(C)Cc1ccon1 39077512 571895048 /nfs/dbraw/zinc/89/50/48/571895048.db2.gz KPANEOYBYKUORT-UHFFFAOYSA-N 0 0 126.159 0.736 10 0 ACAERN C[C@H]1CN(C)C(=O)[C@@H]1C 39077598 571895084 /nfs/dbraw/zinc/89/50/84/571895084.db2.gz PYNAPJPRIRHMGH-NTSWFWBYSA-N 0 0 127.187 0.731 10 0 ACAERN COC(=O)[C@H]1O[C@@H](O)c2ccccc21 39117352 571895131 /nfs/dbraw/zinc/89/51/31/571895131.db2.gz IJYFBCJOBKVQIV-DTWKUNHWSA-N 0 0 194.186 0.922 10 0 ACAERN COC(=O)CCc1ccno1 39123948 571895136 /nfs/dbraw/zinc/89/51/36/571895136.db2.gz TUTOLLXIEBDELH-UHFFFAOYSA-N 0 0 155.153 0.780 10 0 ACAERN CSC[C@H](C)C(=O)NCC(C)=O 300761317 571895143 /nfs/dbraw/zinc/89/51/43/571895143.db2.gz MOGOBMAYUBKQJC-LURJTMIESA-N 0 0 189.280 0.691 10 0 ACAERN C[C@@H]1CC(=O)N(C)[C@@H]1C 39077601 571895151 /nfs/dbraw/zinc/89/51/51/571895151.db2.gz WWMXPOREQCEALF-PHDIDXHHSA-N 0 0 127.187 0.873 10 0 ACAERN CC(C)[C@H](C)[C@@H](C[NH3+])C(=O)[O-] 39135517 571899531 /nfs/dbraw/zinc/89/95/31/571899531.db2.gz SRKSWLNQEOULBE-NKWVEPMBSA-N 0 0 159.229 0.938 10 0 ACAERN CCc1cc2[nH]c(=O)c(=O)[nH]c2s1 139160480 571895170 /nfs/dbraw/zinc/89/51/70/571895170.db2.gz JSOXUJXSNXGXKI-UHFFFAOYSA-N 0 0 196.231 0.840 10 0 ACAERN CC[C@H]1C(=O)N[C@@H]1C(C)=O 39069107 571895171 /nfs/dbraw/zinc/89/51/71/571895171.db2.gz OBKZMIMJXXNXCM-PHDIDXHHSA-N 0 0 141.170 0.100 10 0 ACAERN CC[C@H](C)N(C#N)C(N)=S 39124530 571895187 /nfs/dbraw/zinc/89/51/87/571895187.db2.gz POPVDLKVWUFCLQ-YFKPBYRVSA-N 0 0 157.242 0.812 10 0 ACAERN CCOC(=O)[C@H]1CCCS[C@H]1[NH3+] 39083523 571895199 /nfs/dbraw/zinc/89/51/99/571895199.db2.gz WLMFMIPZXFWALB-NKWVEPMBSA-N 0 0 189.280 0.978 10 0 ACAERN CC[C@@H](C)NC(=O)N1CC1 39064219 571895221 /nfs/dbraw/zinc/89/52/21/571895221.db2.gz OPPYKUZMUKJASB-ZCFIWIBFSA-N 0 0 142.202 0.810 10 0 ACAERN CCOC(=O)[C@@]1(OCC)N[C@H]1C 39089816 571895229 /nfs/dbraw/zinc/89/52/29/571895229.db2.gz IRWFXTDLXKDEFB-POYBYMJQSA-N 0 0 173.212 0.274 10 0 ACAERN C[C@H](C(N)=O)N(C)C(=O)N1CCCC1 711092878 571895253 /nfs/dbraw/zinc/89/52/53/571895253.db2.gz DPQGGWWGIMDEEO-SSDOTTSWSA-N 0 0 199.254 0.008 10 0 ACAERN CC(=O)N1C=C(C)C[C@@]1(C)O 39070108 571895263 /nfs/dbraw/zinc/89/52/63/571895263.db2.gz ZBMRPBQTHLUEFD-MRVPVSSYSA-N 0 0 155.197 0.851 10 0 ACAERN Cc1ncc2nc(C)[nH]c2n1 39132801 571899541 /nfs/dbraw/zinc/89/95/41/571899541.db2.gz VWDPVZSFDURBLW-UHFFFAOYSA-N 0 0 148.169 0.970 10 0 ACAERN COC[C@](C[NH3+])(C(=O)[O-])C(C)C 234693081 571895284 /nfs/dbraw/zinc/89/52/84/571895284.db2.gz HPHDDPIIWZGRAF-QMMMGPOBSA-N 0 0 175.228 0.319 10 0 ACAERN COC(=O)[C@@H]1C2CCC(CC2)[C@@H]1NO 39084756 571895343 /nfs/dbraw/zinc/89/53/43/571895343.db2.gz WHGAMPLHHIPKDO-YNTFGVKOSA-N 0 0 199.250 0.943 10 0 ACAERN CC[C@@H]1N=C(c2ncccn2)NC1=O 233954474 571895349 /nfs/dbraw/zinc/89/53/49/571895349.db2.gz FAHAEAYMSSZCLF-LURJTMIESA-N 0 0 190.206 0.132 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)[O-])[C@H]([NH3+])C1 39066671 571895359 /nfs/dbraw/zinc/89/53/59/571895359.db2.gz ZNKCKPASHUOICY-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN COC[C@H](C)N(C)c1nnc(N)o1 234694888 571895362 /nfs/dbraw/zinc/89/53/62/571895362.db2.gz VCFSAVMUGARUIR-YFKPBYRVSA-N 0 0 186.215 0.123 10 0 ACAERN CCOC(=O)c1cc(C)nn1[N+](=O)[O-] 39084735 571895363 /nfs/dbraw/zinc/89/53/63/571895363.db2.gz JDTDTEFXBMSQOV-UHFFFAOYSA-N 0 0 199.166 0.408 10 0 ACAERN [NH3+]C[C@H]1C=CC=C(C(=O)[O-])C1 39066320 571895296 /nfs/dbraw/zinc/89/52/96/571895296.db2.gz FGBPJZKBYYFXOE-LURJTMIESA-N 0 0 153.181 0.532 10 0 ACAERN CC(C)NC(=O)N1C[C@H]1C 39064146 571895299 /nfs/dbraw/zinc/89/52/99/571895299.db2.gz YBXVUMZUTXNFJL-VJSCVCEBSA-N 0 0 142.202 0.809 10 0 ACAERN CCOC(=O)[C@H]1CCCS[C@@H]1[NH3+] 39083519 571895303 /nfs/dbraw/zinc/89/53/03/571895303.db2.gz WLMFMIPZXFWALB-BQBZGAKWSA-N 0 0 189.280 0.978 10 0 ACAERN Cc1ccc(-c2c(N)no[n+]2[O-])cc1 687727219 571895410 /nfs/dbraw/zinc/89/54/10/571895410.db2.gz PHESPJJEJJFVRR-UHFFFAOYSA-N 0 0 191.190 0.866 10 0 ACAERN C/C=C/CC[NH2+][C@H](COC)C(=O)[O-] 234702753 571899548 /nfs/dbraw/zinc/89/95/48/571899548.db2.gz KHNROYCTZPMSKU-MPJRPATESA-N 0 0 187.239 0.642 10 0 ACAERN CC[C@H](C)NC(=O)N1CC1 39064221 571895449 /nfs/dbraw/zinc/89/54/49/571895449.db2.gz OPPYKUZMUKJASB-LURJTMIESA-N 0 0 142.202 0.810 10 0 ACAERN CC[C@@H](O)c1cncnc1 39120998 571895470 /nfs/dbraw/zinc/89/54/70/571895470.db2.gz RMFNEVRMNHXBPP-SSDOTTSWSA-N 0 0 138.170 0.920 10 0 ACAERN COC(=O)/C=C/c1cccc(CO)n1 113775791 571895490 /nfs/dbraw/zinc/89/54/90/571895490.db2.gz HLIJMINVKPFPTC-AATRIKPKSA-N 0 0 193.202 0.760 10 0 ACAERN CCCc1cc(C(N)=O)on1 39123941 571895724 /nfs/dbraw/zinc/89/57/24/571895724.db2.gz NHQGBNSGTAYIRX-UHFFFAOYSA-N 0 0 154.169 0.726 10 0 ACAERN COC(=O)[C@@H](N)C1=CCC=CC1 39058567 571895562 /nfs/dbraw/zinc/89/55/62/571895562.db2.gz ZENSQKXTWLKIKK-QMMMGPOBSA-N 0 0 167.208 0.763 10 0 ACAERN CC(C)COC(=O)c1c(N)n[nH]c1N 39084623 571895534 /nfs/dbraw/zinc/89/55/34/571895534.db2.gz YCIRSTBYELPYAG-UHFFFAOYSA-N 0 0 198.226 0.387 10 0 ACAERN CCn1ccc2c1C(=O)CCNC2=O 39117232 571895557 /nfs/dbraw/zinc/89/55/57/571895557.db2.gz ZHMOJKJJZPCIBC-UHFFFAOYSA-N 0 0 192.218 0.824 10 0 ACAERN O=[S@]1OC[C@@H]2CCCCN21 139181871 571895384 /nfs/dbraw/zinc/89/53/84/571895384.db2.gz APJVVFJRKCXJCM-QUBYGPBYSA-N 0 0 161.226 0.450 10 0 ACAERN CC(C)NC(=O)N1C[C@@H]1C 39064148 571895385 /nfs/dbraw/zinc/89/53/85/571895385.db2.gz YBXVUMZUTXNFJL-AADKRJSRSA-N 0 0 142.202 0.809 10 0 ACAERN CC1=NCC(C)(C)NC1=O 39120634 571895387 /nfs/dbraw/zinc/89/53/87/571895387.db2.gz CATCSVJSPOYPFC-UHFFFAOYSA-N 0 0 140.186 0.356 10 0 ACAERN CC(C)(C)[C@@H]([NH3+])N1CCOCC1 139179388 571895573 /nfs/dbraw/zinc/89/55/73/571895573.db2.gz KKWRPLKSAXXAAT-QMMMGPOBSA-N 0 0 172.272 0.650 10 0 ACAERN CC[C@H]1O[C@H](O)[C@H](OC)[C@H]1C 39089487 571895583 /nfs/dbraw/zinc/89/55/83/571895583.db2.gz ZHQCQIPKDUMUAH-OSMVPFSASA-N 0 0 160.213 0.765 10 0 ACAERN COC[C@@H]([NH2+]CCC1CC1)C(=O)[O-] 234694220 571895587 /nfs/dbraw/zinc/89/55/87/571895587.db2.gz YIARQSFPXGWDIY-MRVPVSSYSA-N 0 0 187.239 0.476 10 0 ACAERN NC1=CC=C[C@H](C(=O)[O-])C1 39083032 571895606 /nfs/dbraw/zinc/89/56/06/571895606.db2.gz WHXPQJVGELOCCX-YFKPBYRVSA-N 0 0 139.154 0.490 10 0 ACAERN O[C@@H]1C[NH+](CCCC(F)F)C[C@H]1O 687878449 571895619 /nfs/dbraw/zinc/89/56/19/571895619.db2.gz XJWKMLSMNOIKDY-RNFRBKRXSA-N 0 0 195.209 0.069 10 0 ACAERN CCOC(=O)[C@]1(OCC)N[C@@H]1C 39089819 571895623 /nfs/dbraw/zinc/89/56/23/571895623.db2.gz IRWFXTDLXKDEFB-SVRRBLITSA-N 0 0 173.212 0.274 10 0 ACAERN CSc1nc(F)nn1C 39088294 571895646 /nfs/dbraw/zinc/89/56/46/571895646.db2.gz KBKQXTOALDRKLY-UHFFFAOYSA-N 0 0 147.178 0.676 10 0 ACAERN CCNC(=C[N+](=O)[O-])NCC 196396183 571895648 /nfs/dbraw/zinc/89/56/48/571895648.db2.gz ZBHXTVTZXPYNDP-UHFFFAOYSA-N 0 0 159.189 0.281 10 0 ACAERN CCn1cnc(N)c2nc(OC)nc1-2 39117308 571895700 /nfs/dbraw/zinc/89/57/00/571895700.db2.gz MCVWECINZDBYIB-UHFFFAOYSA-N 0 0 193.210 0.389 10 0 ACAERN CSC1=NNC(C)(C)N1C 39081241 571895701 /nfs/dbraw/zinc/89/57/01/571895701.db2.gz VXOARKLVSMYNIC-UHFFFAOYSA-N 0 0 159.258 0.892 10 0 ACAERN CC[C@@H]1N=C(c2ncc[nH]2)NC1=O 233954444 571895717 /nfs/dbraw/zinc/89/57/17/571895717.db2.gz ICJIPLLSXLTOFA-YFKPBYRVSA-N 0 0 178.195 0.065 10 0 ACAERN COCCN(C)/C=C\C(=O)OC 211598829 571895736 /nfs/dbraw/zinc/89/57/36/571895736.db2.gz LSASABVVMXBMKQ-PLNGDYQASA-N 0 0 173.212 0.251 10 0 ACAERN CCC[C@H](O)[C@@H]1SCCNC1=O 39117166 571895748 /nfs/dbraw/zinc/89/57/48/571895748.db2.gz ZOAGSRIYFGEQGT-BQBZGAKWSA-N 0 0 189.280 0.379 10 0 ACAERN CCC[C@H](O)CO[N+](=O)[O-] 687806755 571895752 /nfs/dbraw/zinc/89/57/52/571895752.db2.gz ZAYLQHAUCSLXCO-YFKPBYRVSA-N 0 0 149.146 0.356 10 0 ACAERN Cc1ncnn1Cl 39123490 571895754 /nfs/dbraw/zinc/89/57/54/571895754.db2.gz RJFJUJXBQMIQJN-UHFFFAOYSA-N 0 0 117.539 0.588 10 0 ACAERN CCOC(=O)C1(NC(C)=O)CC=CC1 39084447 571895766 /nfs/dbraw/zinc/89/57/66/571895766.db2.gz RRWDSMXAHZHJLJ-UHFFFAOYSA-N 0 0 197.234 0.774 10 0 ACAERN C[C@H]1CCCCC(=O)N1C=O 39062787 571895769 /nfs/dbraw/zinc/89/57/69/571895769.db2.gz XSJRJODQCCPYRA-ZETCQYMHSA-N 0 0 155.197 0.934 10 0 ACAERN CC(C)(O)c1cc(C=O)no1 39123970 571895781 /nfs/dbraw/zinc/89/57/81/571895781.db2.gz KCGJCKHWZCWDHD-UHFFFAOYSA-N 0 0 155.153 0.715 10 0 ACAERN OCCCOc1nccs1 39134616 571899561 /nfs/dbraw/zinc/89/95/61/571899561.db2.gz FSGMPZBXZFCRFB-UHFFFAOYSA-N 0 0 159.210 0.904 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)[O-])[C@H]([NH3+])C1 39066667 571895792 /nfs/dbraw/zinc/89/57/92/571895792.db2.gz ZNKCKPASHUOICY-DSYKOEDSSA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)N1[C@@H]2CC[C@@]21C 39087340 571895803 /nfs/dbraw/zinc/89/58/03/571895803.db2.gz PUPRYIWNJUYSKN-RARYBDLZSA-N 0 0 141.170 0.990 10 0 ACAERN [NH3+]C[C@@H](OCc1cccnc1)C(=O)[O-] 301050107 571895804 /nfs/dbraw/zinc/89/58/04/571895804.db2.gz ZUBIFLUCGLPROX-MRVPVSSYSA-N 0 0 196.206 0.010 10 0 ACAERN CC(=O)N1C[C@H]1C(=O)OC(C)C 39069455 571895806 /nfs/dbraw/zinc/89/58/06/571895806.db2.gz CHVAJNBISNBYPM-JAVCKPHESA-N 0 0 171.196 0.169 10 0 ACAERN CCN1[C@@H](C)[C@@H]1C(=O)OC 39087470 571895820 /nfs/dbraw/zinc/89/58/20/571895820.db2.gz UNHBUNJTDBYRGU-FWHJPCMOSA-N 0 0 143.186 0.252 10 0 ACAERN CC(=O)c1c(CO)noc1C 39123962 571895825 /nfs/dbraw/zinc/89/58/25/571895825.db2.gz NWEZHJYFZLPQPG-UHFFFAOYSA-N 0 0 155.153 0.678 10 0 ACAERN CCN1[C@H](C)[C@@H]1C(=O)OC 39087469 571895826 /nfs/dbraw/zinc/89/58/26/571895826.db2.gz UNHBUNJTDBYRGU-LPBDRPKESA-N 0 0 143.186 0.252 10 0 ACAERN Cc1cc(=O)[nH]c(SN)n1 39059899 571895841 /nfs/dbraw/zinc/89/58/41/571895841.db2.gz NNHAFBMPYSLYRV-UHFFFAOYSA-N 0 0 157.198 0.456 10 0 ACAERN CNC(=S)N1CCSC1=O 196397050 571895866 /nfs/dbraw/zinc/89/58/66/571895866.db2.gz UEXOOVWADQGWCR-UHFFFAOYSA-N 0 0 176.266 0.660 10 0 ACAERN Nc1cc(-c2ccno2)[nH]n1 39123939 571895877 /nfs/dbraw/zinc/89/58/77/571895877.db2.gz RVXWHTQDFDJXAY-UHFFFAOYSA-N 0 0 150.141 0.647 10 0 ACAERN O=Cc1cc(CO)c(C=O)o1 39124104 571895880 /nfs/dbraw/zinc/89/58/80/571895880.db2.gz KCTHHCSDKKEUNF-UHFFFAOYSA-N 0 0 154.121 0.397 10 0 ACAERN COC(=O)N1[C@H]2CC[C@]21C 39087339 571895891 /nfs/dbraw/zinc/89/58/91/571895891.db2.gz PUPRYIWNJUYSKN-LSBSRIOGSA-N 0 0 141.170 0.990 10 0 ACAERN CCOC(=O)[C@H]1C=C1CCO 39087959 571895904 /nfs/dbraw/zinc/89/59/04/571895904.db2.gz RHUJWVYOEOYRJE-ZETCQYMHSA-N 0 0 156.181 0.488 10 0 ACAERN COc1ccc2c(c1)O[C@H](O)CC2=O 39117360 571895915 /nfs/dbraw/zinc/89/59/15/571895915.db2.gz LZBSJHLBMCETOC-JTQLQIEISA-N 0 0 194.186 0.979 10 0 ACAERN CCC[C@](C)(NO)C(=O)OC 39072946 571895924 /nfs/dbraw/zinc/89/59/24/571895924.db2.gz CBESEXZVAMUTDT-ZETCQYMHSA-N 0 0 161.201 0.697 10 0 ACAERN CCOC(=O)[C@@H](C)n1nccn1 39058756 571895988 /nfs/dbraw/zinc/89/59/88/571895988.db2.gz LFSHHDGJAUFZGD-ZCFIWIBFSA-N 0 0 169.184 0.402 10 0 ACAERN CCOC(=O)[C@@H]1CCCS[C@H]1[NH3+] 39083521 571896014 /nfs/dbraw/zinc/89/60/14/571896014.db2.gz WLMFMIPZXFWALB-RNFRBKRXSA-N 0 0 189.280 0.978 10 0 ACAERN CC(=O)O[C@H]1CCCN1C(C)=O 39069438 571896180 /nfs/dbraw/zinc/89/61/80/571896180.db2.gz UUVJVOZLWSWWIR-QMMMGPOBSA-N 0 0 171.196 0.518 10 0 ACAERN C[C@@H]1CN(C)C(=O)[C@H]1C 39077599 571896132 /nfs/dbraw/zinc/89/61/32/571896132.db2.gz PYNAPJPRIRHMGH-RITPCOANSA-N 0 0 127.187 0.731 10 0 ACAERN CNC(=S)N1CC(C)(C)C1=O 196396221 571896145 /nfs/dbraw/zinc/89/61/45/571896145.db2.gz WLMMCBCMPGSELU-UHFFFAOYSA-N 0 0 172.253 0.359 10 0 ACAERN C[C@@H]1CN1C(=O)c1cnccn1 39063461 571896147 /nfs/dbraw/zinc/89/61/47/571896147.db2.gz PGDPAPRMLZLMPM-TZRNXQDGSA-N 0 0 163.180 0.321 10 0 ACAERN CCCC[C@H](F)[C@H]([NH3+])C(=O)[O-] 39058384 571896163 /nfs/dbraw/zinc/89/61/63/571896163.db2.gz PNQMPJSBZXUFMS-WDSKDSINSA-N 0 0 163.192 0.927 10 0 ACAERN CC1(C)N=CC(=N)N1 39118398 571896167 /nfs/dbraw/zinc/89/61/67/571896167.db2.gz BUGVEMOKBIARMN-UHFFFAOYSA-N 0 0 111.148 0.164 10 0 ACAERN CCOC(=O)[C@]1(OCC)N[C@H]1C 39089817 571896218 /nfs/dbraw/zinc/89/62/18/571896218.db2.gz IRWFXTDLXKDEFB-XPUUQOCRSA-N 0 0 173.212 0.274 10 0 ACAERN S=c1[nH]c2[nH]cnc2c2nncn12 39117226 571896223 /nfs/dbraw/zinc/89/62/23/571896223.db2.gz VQZXBIAUJLMWMX-UHFFFAOYSA-N 0 0 192.207 0.289 10 0 ACAERN CC1=CC[C@@H](C(=O)[O-])[C@@H]([NH3+])C1 39066442 571896252 /nfs/dbraw/zinc/89/62/52/571896252.db2.gz QNLDWBXQDIFTQK-RQJHMYQMSA-N 0 0 155.197 0.755 10 0 ACAERN Cc1cn(N)nc1C 39118382 571896259 /nfs/dbraw/zinc/89/62/59/571896259.db2.gz WIRDLZXYKJWULS-UHFFFAOYSA-N 0 0 111.148 0.214 10 0 ACAERN CCOC(=O)[C@@H]1CCCS[C@@H]1[NH3+] 39083517 571896307 /nfs/dbraw/zinc/89/63/07/571896307.db2.gz WLMFMIPZXFWALB-RQJHMYQMSA-N 0 0 189.280 0.978 10 0 ACAERN CC(=O)N1C[C@@H]1C(=O)OC(C)C 39069456 571896317 /nfs/dbraw/zinc/89/63/17/571896317.db2.gz CHVAJNBISNBYPM-YOXFSPIKSA-N 0 0 171.196 0.169 10 0 ACAERN COC(=O)[C@@H]1C2CCC(CC2)[C@H]1NO 39084760 571896346 /nfs/dbraw/zinc/89/63/46/571896346.db2.gz WHGAMPLHHIPKDO-GEPGNKONSA-N 0 0 199.250 0.943 10 0 ACAERN Cn1nnnc1[C@@](C)(O)CC1CCC1 687878589 571896376 /nfs/dbraw/zinc/89/63/76/571896376.db2.gz VECNFAXNZVBLNV-VIFPVBQESA-N 0 0 196.254 0.608 10 0 ACAERN CCS[C@@H]([NH3+])C(=O)[O-] 8195689 571896382 /nfs/dbraw/zinc/89/63/82/571896382.db2.gz HHTTVXNPKPIBQE-GSVOUGTGSA-N 0 0 135.188 0.109 10 0 ACAERN [NH3+][C@H]1C=CCC(C(=O)[O-])=C1 39083034 571896447 /nfs/dbraw/zinc/89/64/47/571896447.db2.gz HQKRXDWKEIDRLS-LURJTMIESA-N 0 0 139.154 0.285 10 0 ACAERN CC[C@H]1C(=O)N[C@H]1C(C)=O 39069108 571896448 /nfs/dbraw/zinc/89/64/48/571896448.db2.gz OBKZMIMJXXNXCM-RITPCOANSA-N 0 0 141.170 0.100 10 0 ACAERN CC(=O)N1COC[C@@H]1C 39077759 571896483 /nfs/dbraw/zinc/89/64/83/571896483.db2.gz PRFBRGSZUSGDJV-YFKPBYRVSA-N 0 0 129.159 0.211 10 0 ACAERN CC(C)[C@H]1NC(=O)[C@H](C)N1 39120661 571896505 /nfs/dbraw/zinc/89/65/05/571896505.db2.gz NEXIWASIBNYKPX-NTSWFWBYSA-N 0 0 142.202 0.076 10 0 ACAERN [NH3+]C[C@@H]1C=CC=C(C(=O)[O-])C1 39066319 571896518 /nfs/dbraw/zinc/89/65/18/571896518.db2.gz FGBPJZKBYYFXOE-ZCFIWIBFSA-N 0 0 153.181 0.532 10 0 ACAERN CCCC[C@H](F)[C@@H]([NH3+])C(=O)[O-] 39058383 571896529 /nfs/dbraw/zinc/89/65/29/571896529.db2.gz PNQMPJSBZXUFMS-NTSWFWBYSA-N 0 0 163.192 0.927 10 0 ACAERN COC(=O)[C@H]1C2CCC(CC2)[C@@H]1NO 39084758 571896546 /nfs/dbraw/zinc/89/65/46/571896546.db2.gz WHGAMPLHHIPKDO-PEBLOWIWSA-N 0 0 199.250 0.943 10 0 ACAERN O=c1ccsc2nccn12 8251256 571896552 /nfs/dbraw/zinc/89/65/52/571896552.db2.gz JMJBKUFVXNCGFR-UHFFFAOYSA-N 0 0 152.178 0.756 10 0 ACAERN CC(=O)N1C[C@@H](C(C)C)C1=O 39070126 571896561 /nfs/dbraw/zinc/89/65/61/571896561.db2.gz SCCVYODXFOMQGT-ZETCQYMHSA-N 0 0 155.197 0.647 10 0 ACAERN CCC1=NC[C@H](C(C)=O)O1 39069116 571896564 /nfs/dbraw/zinc/89/65/64/571896564.db2.gz MVVBVXWRNUTKRG-ZCFIWIBFSA-N 0 0 141.170 0.783 10 0 ACAERN COCCOCCCCCO 70770050 571896568 /nfs/dbraw/zinc/89/65/68/571896568.db2.gz NTXQMKIQPXFSAA-UHFFFAOYSA-N 0 0 162.229 0.812 10 0 ACAERN COC[C@@H](O)CSc1ncc[nH]1 234697910 571896702 /nfs/dbraw/zinc/89/67/02/571896702.db2.gz YEQSLGOFGFPDDK-ZCFIWIBFSA-N 0 0 188.252 0.509 10 0 ACAERN Cn1ccc(Cl)c(O)c1=O 39125600 571896755 /nfs/dbraw/zinc/89/67/55/571896755.db2.gz OWNKZQMDQKLEGM-UHFFFAOYSA-N 0 0 159.572 0.744 10 0 ACAERN COC[C@@H](O)CSc1ncco1 234698015 571896791 /nfs/dbraw/zinc/89/67/91/571896791.db2.gz ZNQGSYBXKJMCHI-ZCFIWIBFSA-N 0 0 189.236 0.774 10 0 ACAERN CC[C@@H]1OCC[C@@H]1CN1CNCC1=O 233956001 571896808 /nfs/dbraw/zinc/89/68/08/571896808.db2.gz HJLCPEPSUNXMLD-BDAKNGLRSA-N 0 0 198.266 0.191 10 0 ACAERN COc1cc([C@H](O)N(C)C)ccc1O 39090607 571896841 /nfs/dbraw/zinc/89/68/41/571896841.db2.gz SHKMSEFPROVDAU-JTQLQIEISA-N 0 0 197.234 0.953 10 0 ACAERN C[C@@H](O[C@H]1CCC[N@H+](C)C1)C(=O)[O-] 8216028 571896893 /nfs/dbraw/zinc/89/68/93/571896893.db2.gz AGQYERDKINVZII-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN CCOC(=O)[C@H]1N[C@@H]1C(C)C 39103499 571896898 /nfs/dbraw/zinc/89/68/98/571896898.db2.gz SUCBFWIGSLRHSD-RQJHMYQMSA-N 0 0 157.213 0.546 10 0 ACAERN Cc1ccccc1-c1c(N)no[n+]1[O-] 687727360 571896858 /nfs/dbraw/zinc/89/68/58/571896858.db2.gz CLQZXMPXYCQATI-UHFFFAOYSA-N 0 0 191.190 0.866 10 0 ACAERN Nc1cccc2cc[n+](=O)[n-]c12 687727711 571896864 /nfs/dbraw/zinc/89/68/64/571896864.db2.gz BDTCNRGSLIBSLL-UHFFFAOYSA-N 0 0 162.172 0.665 10 0 ACAERN NC(=O)[C@@H](O)C1(F)CCCCC1 39128232 571896875 /nfs/dbraw/zinc/89/68/75/571896875.db2.gz NJJXTDRTTWTCQT-ZCFIWIBFSA-N 0 0 175.203 0.505 10 0 ACAERN COC(=O)[C@@H](O)Cc1ccco1 32006569 571896922 /nfs/dbraw/zinc/89/69/22/571896922.db2.gz QPSYJACVCCIJOA-ZETCQYMHSA-N 0 0 170.164 0.356 10 0 ACAERN Cc1cc(N)c(Cl)n[n+]1[O-] 687727386 571896935 /nfs/dbraw/zinc/89/69/35/571896935.db2.gz VMOCZKPZEXDDLA-UHFFFAOYSA-N 0 0 160.584 0.473 10 0 ACAERN COc1ccc(N(O)C=N)c(OC)n1 39090614 571896953 /nfs/dbraw/zinc/89/69/53/571896953.db2.gz RPVRGTGPDLRAEX-UHFFFAOYSA-N 0 0 197.194 0.901 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C(C)C)N1C 39103493 571896974 /nfs/dbraw/zinc/89/69/74/571896974.db2.gz SETZGBAMDDIYFG-CSTAXXSYSA-N 0 0 157.213 0.498 10 0 ACAERN C[C@@H](O[C@@H]1CCC[N@H+](C)C1)C(=O)[O-] 8216023 571896975 /nfs/dbraw/zinc/89/69/75/571896975.db2.gz AGQYERDKINVZII-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN CCO[C@]1(C)OC(=O)CN1C(C)=O 39126070 571896980 /nfs/dbraw/zinc/89/69/80/571896980.db2.gz YSWGDTJQCGQZIE-MRVPVSSYSA-N 0 0 187.195 0.102 10 0 ACAERN CCOC(=O)[C@]1(OCC)N[C@@H]1CC 39090334 571896982 /nfs/dbraw/zinc/89/69/82/571896982.db2.gz YLPDTETYMLGHPZ-APPZFPTMSA-N 0 0 187.239 0.664 10 0 ACAERN C[C@@](C[NH3+])(Cc1ncccn1)C(=O)[O-] 235421529 571897011 /nfs/dbraw/zinc/89/70/11/571897011.db2.gz HGOLUERKQUFIEZ-VIFPVBQESA-N 0 0 195.222 0.069 10 0 ACAERN CC(C)[C@@H]1NC(=O)NC1=S 39103552 571897015 /nfs/dbraw/zinc/89/70/15/571897015.db2.gz DSNZFYBZYHWLEN-BYPYZUCNSA-N 0 0 158.226 0.651 10 0 ACAERN Cn1nnnc1[C@](C)(O)CC1CCC1 687878584 571897049 /nfs/dbraw/zinc/89/70/49/571897049.db2.gz VECNFAXNZVBLNV-SECBINFHSA-N 0 0 196.254 0.608 10 0 ACAERN CCC[C@@H]1O[C@@H]1[C@@H](C)O 39132075 571897091 /nfs/dbraw/zinc/89/70/91/571897091.db2.gz HTMRVZFZWGFEOT-DSYKOEDSSA-N 0 0 130.187 0.935 10 0 ACAERN Nc1c(-c2ccccc2)cnc[n+]1[O-] 687727370 571897148 /nfs/dbraw/zinc/89/71/48/571897148.db2.gz NAIMZCYXISRGJW-UHFFFAOYSA-N 0 0 187.202 0.964 10 0 ACAERN CCOC(=O)[C@]1(OCC)N[C@H]1CC 39090335 571897192 /nfs/dbraw/zinc/89/71/92/571897192.db2.gz YLPDTETYMLGHPZ-CBAPKCEASA-N 0 0 187.239 0.664 10 0 ACAERN C[C@H]1O[C@@H]1/C=C/CO 39132103 571897252 /nfs/dbraw/zinc/89/72/52/571897252.db2.gz PNBZQHXSUUWWLP-SRGUAZEISA-N 0 0 114.144 0.322 10 0 ACAERN C[C@H](CO)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 238789269 571897555 /nfs/dbraw/zinc/89/75/55/571897555.db2.gz JHIDFPUXRICDSW-IMSYWVGJSA-N 0 0 188.267 0.527 10 0 endogenous,in-man ACAERN O=C(CC1OCCO1)C(F)F 39128101 571897279 /nfs/dbraw/zinc/89/72/79/571897279.db2.gz LQIFQJYLNNIUKI-UHFFFAOYSA-N 0 0 166.123 0.584 10 0 ACAERN C[C@H]1C=CC[C@@H](C(=O)[O-])[C@H]1[NH3+] 39090771 571897284 /nfs/dbraw/zinc/89/72/84/571897284.db2.gz GRXBBJLHOBKMQT-XVMARJQXSA-N 0 0 155.197 0.611 10 0 ACAERN CCOC(=O)[C@@]1(OCC)N[C@H]1CC 39090337 571897312 /nfs/dbraw/zinc/89/73/12/571897312.db2.gz YLPDTETYMLGHPZ-IONNQARKSA-N 0 0 187.239 0.664 10 0 ACAERN CN(C)c1c(Cl)c(=O)c1=O 39125581 571897343 /nfs/dbraw/zinc/89/73/43/571897343.db2.gz SSAXMNLPYDOVBY-UHFFFAOYSA-N 0 0 159.572 0.002 10 0 ACAERN COC(=O)[C@H]1[C@@H](C(C)C)N1C 39103507 571897376 /nfs/dbraw/zinc/89/73/76/571897376.db2.gz SETZGBAMDDIYFG-UMPGHQJDSA-N 0 0 157.213 0.498 10 0 ACAERN CNc1nc(C)cc(C)[n+]1[O-] 687727337 571897407 /nfs/dbraw/zinc/89/74/07/571897407.db2.gz DWNRULGBHOZGMJ-UHFFFAOYSA-N 0 0 153.185 0.374 10 0 ACAERN Nc1c(F)cnc(Cl)[n+]1[O-] 687727800 571897428 /nfs/dbraw/zinc/89/74/28/571897428.db2.gz AZEDPTOTNVOJDA-UHFFFAOYSA-N 0 0 163.539 0.090 10 0 ACAERN C[C@@]12CC[C@H](O)C[C@@H]1O2 39132299 571897455 /nfs/dbraw/zinc/89/74/55/571897455.db2.gz HBYUFURHUIOACM-LYFYHCNISA-N 0 0 128.171 0.689 10 0 ACAERN CP(C)c1ncc[nH]1 39132483 571897459 /nfs/dbraw/zinc/89/74/59/571897459.db2.gz IIBUYUQFHZDRFP-UHFFFAOYSA-N 0 0 128.115 0.777 10 0 ACAERN CC(C)C1=C[C@H](O)[C@](C)(O)C[C@H]1O 257547802 571897462 /nfs/dbraw/zinc/89/74/62/571897462.db2.gz SYRVWXFZYGDVTF-KXUCPTDWSA-N 0 0 186.251 0.445 10 0 endogenous,in-man ACAERN CC(C)[C@H]1NC(=O)NC1=S 39103551 571897482 /nfs/dbraw/zinc/89/74/82/571897482.db2.gz DSNZFYBZYHWLEN-SCSAIBSYSA-N 0 0 158.226 0.651 10 0 ACAERN CCO[C@@]1(C)OC(=O)CN1C(C)=O 39126069 571897484 /nfs/dbraw/zinc/89/74/84/571897484.db2.gz YSWGDTJQCGQZIE-QMMMGPOBSA-N 0 0 187.195 0.102 10 0 ACAERN COCCCCCn1nnnc1N 234696944 571897528 /nfs/dbraw/zinc/89/75/28/571897528.db2.gz FHHYEKSFBWYUMX-UHFFFAOYSA-N 0 0 185.231 0.072 10 0 ACAERN COC(=O)[C@@H]1[C@H](C(C)C)N1C 39103492 571897546 /nfs/dbraw/zinc/89/75/46/571897546.db2.gz SETZGBAMDDIYFG-ASLNEKEESA-N 0 0 157.213 0.498 10 0 ACAERN CCOC(=O)[C@@]1(OCC)N[C@@H]1CC 39090336 571897554 /nfs/dbraw/zinc/89/75/54/571897554.db2.gz YLPDTETYMLGHPZ-VXNVDRBHSA-N 0 0 187.239 0.664 10 0 ACAERN CO[C@]1(F)C(=O)[C@]1(F)OC 39125573 571897572 /nfs/dbraw/zinc/89/75/72/571897572.db2.gz DQQPVFNRWQXUFM-SYDPRGILSA-N 0 0 152.096 0.194 10 0 ACAERN CSC1=NCCN1C(=O)C1CC1 8238117 571897577 /nfs/dbraw/zinc/89/75/77/571897577.db2.gz MTGQEQWMISHBPY-UHFFFAOYSA-N 0 0 184.264 0.958 10 0 ACAERN NC(=O)[C@H](O)C1(F)CCCCC1 39128233 571897583 /nfs/dbraw/zinc/89/75/83/571897583.db2.gz NJJXTDRTTWTCQT-LURJTMIESA-N 0 0 175.203 0.505 10 0 ACAERN C[C@H](CO)[C@@H]1CC[C@](C)(O)[C@H](O)C1 257453814 571897621 /nfs/dbraw/zinc/89/76/21/571897621.db2.gz JHIDFPUXRICDSW-KYXWUPHJSA-N 0 0 188.267 0.527 10 0 endogenous,in-man ACAERN CO[C@]1(F)C(=O)[C@@]1(F)OC 39125575 571897625 /nfs/dbraw/zinc/89/76/25/571897625.db2.gz DQQPVFNRWQXUFM-RFZPGFLSSA-N 0 0 152.096 0.194 10 0 ACAERN C[C@H](CC[NH+](C)C)N/C=C/C(=O)[O-] 235421387 571897667 /nfs/dbraw/zinc/89/76/67/571897667.db2.gz PEKQPOWIQJYVQR-YZCDNWJKSA-N 0 0 186.255 0.515 10 0 ACAERN C[C@H]1O[C@H]1/C=C/CO 39132101 571897682 /nfs/dbraw/zinc/89/76/82/571897682.db2.gz PNBZQHXSUUWWLP-QQTLEDFYSA-N 0 0 114.144 0.322 10 0 ACAERN CCn1c(C)c(C)n(C(C)=O)c1=O 39126324 571897700 /nfs/dbraw/zinc/89/77/00/571897700.db2.gz IICLKZCIMNDGQT-UHFFFAOYSA-N 0 0 182.223 0.947 10 0 ACAERN C[C@@H]1O[C@H]1/C=C/CO 39132102 571897718 /nfs/dbraw/zinc/89/77/18/571897718.db2.gz PNBZQHXSUUWWLP-KXQHVCLCSA-N 0 0 114.144 0.322 10 0 ACAERN COC(=O)[C@H]1[C@H](C(C)C)N1C 39103508 571897744 /nfs/dbraw/zinc/89/77/44/571897744.db2.gz SETZGBAMDDIYFG-PMDVUHRTSA-N 0 0 157.213 0.498 10 0 ACAERN C[C@]12CC(=O)CC[C@H]1O2 39132069 571897746 /nfs/dbraw/zinc/89/77/46/571897746.db2.gz LGNAVYDBKFCTDJ-RQJHMYQMSA-N 0 0 126.155 0.897 10 0 ACAERN C[C@H](O)CNC(=O)Cc1ccccc1 32008676 571897778 /nfs/dbraw/zinc/89/77/78/571897778.db2.gz RIALNNQGLVMWHN-VIFPVBQESA-N 0 0 193.246 0.726 10 0 ACAERN O=c1cc(CO)oc(Cl)c1O 39128316 571897819 /nfs/dbraw/zinc/89/78/19/571897819.db2.gz FYTJHNOHCUAWLS-UHFFFAOYSA-N 0 0 176.555 0.491 10 0 ACAERN NC(=N[N+](=O)[O-])NCc1ccco1 687727751 571897832 /nfs/dbraw/zinc/89/78/32/571897832.db2.gz TWDLKLXAIZHTGU-UHFFFAOYSA-N 0 0 184.155 0.085 10 0 ACAERN CN=C1N(O)C(C)(C)NC1(C)C 687727753 571897848 /nfs/dbraw/zinc/89/78/48/571897848.db2.gz UDQBCJHIYVOAKM-UHFFFAOYSA-N 0 0 171.244 0.233 10 0 ACAERN CC(C)C1=C[C@H](O)[C@@](C)(O)C[C@H]1O 257547803 571897851 /nfs/dbraw/zinc/89/78/51/571897851.db2.gz SYRVWXFZYGDVTF-UTLUCORTSA-N 0 0 186.251 0.445 10 0 endogenous,in-man ACAERN CC[C@@](C)(O)C(=O)COC 233958073 571897901 /nfs/dbraw/zinc/89/79/01/571897901.db2.gz HLLJMCZICVHDPG-SSDOTTSWSA-N 0 0 146.186 0.363 10 0 ACAERN CCCC[N@@H+]1CC[C@H]1C(=O)[O-] 39066707 571897917 /nfs/dbraw/zinc/89/79/17/571897917.db2.gz XAXHKUOUSXLZKK-ZETCQYMHSA-N 0 0 157.213 0.945 10 0 ACAERN CCCCOC(=O)[C@H]1CN1C(C)=O 39126059 571897926 /nfs/dbraw/zinc/89/79/26/571897926.db2.gz UTSBJSCLZBUEKF-HNHGDDPOSA-N 0 0 185.223 0.560 10 0 ACAERN CNc1cc(N2CCCC2)cc[n+]1[O-] 687727329 571897943 /nfs/dbraw/zinc/89/79/43/571897943.db2.gz AFPVIDRNGULQBG-UHFFFAOYSA-N 0 0 193.250 0.962 10 0 ACAERN CCCCCO[C@H]1OC(=O)C=C1N 39090222 571897967 /nfs/dbraw/zinc/89/79/67/571897967.db2.gz ALQLFPBJFIRVDN-VIFPVBQESA-N 0 0 185.223 0.919 10 0 ACAERN CC(C)C(=O)[C@@H]1O[C@H]1C 39132216 571898009 /nfs/dbraw/zinc/89/80/09/571898009.db2.gz RVCFTZRSRVQVQG-CAHLUQPWSA-N 0 0 128.171 0.999 10 0 ACAERN C[C@H](C1CC1)[C@H](O)Cc1cn(C)nn1 235419208 571898017 /nfs/dbraw/zinc/89/80/17/571898017.db2.gz UMSQYVXHOLUPPO-GMSGAONNSA-N 0 0 195.266 0.765 10 0 ACAERN CC(C)C(=O)N[C@H]1C=C[C@H](CO)C1 39126417 571898033 /nfs/dbraw/zinc/89/80/33/571898033.db2.gz VESDMJYTNQGIHQ-IUCAKERBSA-N 0 0 183.251 0.696 10 0 ACAERN C[C@@H]1CC[C@H]([C@](C)(O)CO)C[C@H]1O 257524206 571898094 /nfs/dbraw/zinc/89/80/94/571898094.db2.gz QOYJDVFOAJUXAR-UTINFBMNSA-N 0 0 188.267 0.527 10 0 endogenous,in-man ACAERN Cc1noc(N[C@H](C)CCCO)n1 235423175 571898249 /nfs/dbraw/zinc/89/82/49/571898249.db2.gz QYPXRGPUSKDZEJ-ZCFIWIBFSA-N 0 0 185.227 0.951 10 0 ACAERN C[C@H](O[C@H]1CCC[N@H+](C)C1)C(=O)[O-] 8216025 571898306 /nfs/dbraw/zinc/89/83/06/571898306.db2.gz AGQYERDKINVZII-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN CC(C)C(=O)N[C@@H]1C=C[C@@H](CO)C1 39126416 571898313 /nfs/dbraw/zinc/89/83/13/571898313.db2.gz VESDMJYTNQGIHQ-RKDXNWHRSA-N 0 0 183.251 0.696 10 0 ACAERN Cc1c[nH]c(C(=O)C=O)n1 39132459 571898343 /nfs/dbraw/zinc/89/83/43/571898343.db2.gz VOCHFWBURCJEHO-UHFFFAOYSA-N 0 0 138.126 0.100 10 0 ACAERN CO[C@@]1(F)C(=O)[C@]1(F)OC 39125574 571898352 /nfs/dbraw/zinc/89/83/52/571898352.db2.gz DQQPVFNRWQXUFM-WHFBIAKZSA-N 0 0 152.096 0.194 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])C[C@H]1C 8241746 571898355 /nfs/dbraw/zinc/89/83/55/571898355.db2.gz DYSUVIPLCIOCKL-INEUFUBQSA-N 0 0 129.159 0.069 10 0 ACAERN COC(=O)[C@@H](C)c1cn[nH]n1 205515649 571898420 /nfs/dbraw/zinc/89/84/20/571898420.db2.gz FGOCKRWVJJKJBC-BYPYZUCNSA-N 0 0 155.157 0.081 10 0 ACAERN COC1(OC)C(=O)C1(F)F 39125572 571898431 /nfs/dbraw/zinc/89/84/31/571898431.db2.gz TWYKZCPCCBWJRJ-UHFFFAOYSA-N 0 0 152.096 0.194 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])C[C@H]1C 8241855 571898436 /nfs/dbraw/zinc/89/84/36/571898436.db2.gz DYSUVIPLCIOCKL-XINAWCOVSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@@H]1O[C@@H]1/C=C/CO 39132105 571898440 /nfs/dbraw/zinc/89/84/40/571898440.db2.gz PNBZQHXSUUWWLP-KFBNRENSSA-N 0 0 114.144 0.322 10 0 ACAERN CC[C@@H]1OCC[C@@H]1CN1CCNC1=O 233955594 571898441 /nfs/dbraw/zinc/89/84/41/571898441.db2.gz CZKSUNAVFYVMAF-BDAKNGLRSA-N 0 0 198.266 0.827 10 0 ACAERN CC(C)C(=O)[C@H]1O[C@H]1C 39132218 571898458 /nfs/dbraw/zinc/89/84/58/571898458.db2.gz RVCFTZRSRVQVQG-FSPLSTOPSA-N 0 0 128.171 0.999 10 0 ACAERN C[C@@H]1C=CC[C@H]([NH3+])[C@@H]1C(=O)[O-] 39090769 571898478 /nfs/dbraw/zinc/89/84/78/571898478.db2.gz PAYAQBDVXROTFJ-DSYKOEDSSA-N 0 0 155.197 0.611 10 0 ACAERN C[C@@H]1CC[C@H]([C@@](C)(O)CO)C[C@H]1O 257524205 571898506 /nfs/dbraw/zinc/89/85/06/571898506.db2.gz QOYJDVFOAJUXAR-RGOKHQFPSA-N 0 0 188.267 0.527 10 0 endogenous,in-man ACAERN N=c1nc2ncc(Cl)cc2[n+]([O-])[nH]1 687727738 571898516 /nfs/dbraw/zinc/89/85/16/571898516.db2.gz OCIJXZBFNHPYMI-UHFFFAOYSA-N 0 0 198.593 0.108 10 0 ACAERN C[C@@]12CC[C@@H](O)C[C@@H]1O2 39132300 571898525 /nfs/dbraw/zinc/89/85/25/571898525.db2.gz HBYUFURHUIOACM-DSYKOEDSSA-N 0 0 128.171 0.689 10 0 ACAERN Nc1cc(N)c(O)c(Cl)c1O 39128007 571898528 /nfs/dbraw/zinc/89/85/28/571898528.db2.gz RSAROXVKHGFHLA-UHFFFAOYSA-N 0 0 174.587 0.916 10 0 ACAERN Nc1sc2c([n+]1[O-])CCCC2 687727365 571898580 /nfs/dbraw/zinc/89/85/80/571898580.db2.gz FBMHPGRWWCTQNK-UHFFFAOYSA-N 0 0 170.237 0.843 10 0 ACAERN CC(C)C(=O)N[C@H]1C=C[C@@H](CO)C1 39126415 571898668 /nfs/dbraw/zinc/89/86/68/571898668.db2.gz VESDMJYTNQGIHQ-BDAKNGLRSA-N 0 0 183.251 0.696 10 0 ACAERN C[C@H](O[C@@H]1CCC[N@H+](C)C1)C(=O)[O-] 8216020 571898786 /nfs/dbraw/zinc/89/87/86/571898786.db2.gz AGQYERDKINVZII-JGVFFNPUSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H](CCO)[NH2+][C@@H](C(=O)[O-])C1CC1 235422514 571898871 /nfs/dbraw/zinc/89/88/71/571898871.db2.gz TUBHHXZXHAGMJB-HTRCEHHLSA-N 0 0 187.239 0.210 10 0 ACAERN C[C@H](O)[C@@]12CCC[C@@H]1O2 39132111 571898873 /nfs/dbraw/zinc/89/88/73/571898873.db2.gz AQJYPYFWGGOIEN-ACZMJKKPSA-N 0 0 128.171 0.689 10 0 ACAERN C[C@H](C1CC1)[C@H](O)Cc1nnn(C)n1 235419258 571898891 /nfs/dbraw/zinc/89/88/91/571898891.db2.gz LHEFTQPLDZDWLN-HTRCEHHLSA-N 0 0 196.254 0.160 10 0 ACAERN O=[N+]([O-])N=C1N[C@@H]2CCCC[C@H]2N1 687728321 571898965 /nfs/dbraw/zinc/89/89/65/571898965.db2.gz VCNKARYFSKTMLS-PHDIDXHHSA-N 0 0 184.199 0.038 10 0 ACAERN CC(=O)[C@H](CC(C)C)C(N)=O 39135258 571898991 /nfs/dbraw/zinc/89/89/91/571898991.db2.gz RCSUPMJDAFBGEV-ZETCQYMHSA-N 0 0 157.213 0.723 10 0 ACAERN COC[C@H](C)C[NH2+]C/C=C/C(=O)[O-] 234701605 571899018 /nfs/dbraw/zinc/89/90/18/571899018.db2.gz SNHDULHKUPQGCB-MPJRPATESA-N 0 0 187.239 0.499 10 0 ACAERN c1onc2nc3oncc3nc12 39113111 571899036 /nfs/dbraw/zinc/89/90/36/571899036.db2.gz SWUVCAXVUOTRPK-UHFFFAOYSA-N 0 0 162.108 0.759 10 0 ACAERN Cc1nc(CNC[C@H](C)CCO)no1 235429686 571899047 /nfs/dbraw/zinc/89/90/47/571899047.db2.gz PHFKDOVISIHJBV-SSDOTTSWSA-N 0 0 199.254 0.486 10 0 ACAERN CNc1n[n+]([O-])c(C)cc1Cl 687728287 571899062 /nfs/dbraw/zinc/89/90/62/571899062.db2.gz LAFPYBGTFTUGOY-UHFFFAOYSA-N 0 0 174.611 0.933 10 0 ACAERN CNC(=O)N1N=CC[C@H]1C 39064066 571899109 /nfs/dbraw/zinc/89/91/09/571899109.db2.gz TXSYCEUZWJFRLC-RXMQYKEDSA-N 0 0 141.174 0.406 10 0 ACAERN CC[C@](C)(OC)[C@H]([NH3+])C(=O)[O-] 39135613 571899117 /nfs/dbraw/zinc/89/91/17/571899117.db2.gz KPIXLPPFVSFATP-VDTYLAMSSA-N 0 0 161.201 0.213 10 0 ACAERN Cc1nn2[nH]c(N)cc2c1N 39133863 571899161 /nfs/dbraw/zinc/89/91/61/571899161.db2.gz ZTWPEKYGPNDVLK-UHFFFAOYSA-N 0 0 151.173 0.135 10 0 ACAERN COc1nc[nH]c1C(N)=S 39135327 571899229 /nfs/dbraw/zinc/89/92/29/571899229.db2.gz OZNXRKQYMLTXTG-UHFFFAOYSA-N 0 0 157.198 0.053 10 0 ACAERN COC[C@@H](O)[C@@H](O)c1ccccc1 234700977 571899234 /nfs/dbraw/zinc/89/92/34/571899234.db2.gz HYJIEWSGZDPSCX-ZJUUUORDSA-N 0 0 182.219 0.727 10 0 ACAERN CSc1ncnc2[nH]c[n+]([O-])c12 687727919 571899243 /nfs/dbraw/zinc/89/92/43/571899243.db2.gz IQKWFJQVHHSYQR-UHFFFAOYSA-N 0 0 182.208 0.313 10 0 ACAERN O=[N+]([O-])N=C1N[C@H]2CCCC[C@H]2N1 687728320 571899253 /nfs/dbraw/zinc/89/92/53/571899253.db2.gz VCNKARYFSKTMLS-OLQVQODUSA-N 0 0 184.199 0.038 10 0 ACAERN CN(CCCO)c1cncc(N)c1 300765060 571899319 /nfs/dbraw/zinc/89/93/19/571899319.db2.gz BNCPANHTZMBXEI-UHFFFAOYSA-N 0 0 181.239 0.482 10 0 ACAERN COn1nnc2cc(C)ccc21 39133551 571899402 /nfs/dbraw/zinc/89/94/02/571899402.db2.gz MIDSEFNAVKEGDS-UHFFFAOYSA-N 0 0 163.180 0.798 10 0 ACAERN CNC(=O)Cc1nccs1 39134684 571899404 /nfs/dbraw/zinc/89/94/04/571899404.db2.gz TZSYLUPOTIZPIM-UHFFFAOYSA-N 0 0 156.210 0.432 10 0 ACAERN C[C@H]1C(=O)N(C)C[C@H]1c1c[nH]cn1 39133136 571899413 /nfs/dbraw/zinc/89/94/13/571899413.db2.gz PDBQONAMLMAYOR-RNFRBKRXSA-N 0 0 179.223 0.601 10 0 ACAERN COCO[C@H]1C(=O)N[C@H]1C(C)C 39104654 571899429 /nfs/dbraw/zinc/89/94/29/571899429.db2.gz BBYMAMJRXQLLBJ-NKWVEPMBSA-N 0 0 173.212 0.130 10 0 ACAERN CCOC1=NCC(=O)S1 39134660 571899447 /nfs/dbraw/zinc/89/94/47/571899447.db2.gz HLKMDWVHAHNDNR-UHFFFAOYSA-N 0 0 145.183 0.652 10 0 ACAERN CC(=O)CCCCSCC(N)=O 300765168 571899495 /nfs/dbraw/zinc/89/94/95/571899495.db2.gz OCWLQRONDVRVBU-UHFFFAOYSA-N 0 0 189.280 0.964 10 0 ACAERN NC(=O)OCc1cc(C=O)on1 39113347 571899575 /nfs/dbraw/zinc/89/95/75/571899575.db2.gz LTLAJPRFWLLUPT-UHFFFAOYSA-N 0 0 170.124 0.082 10 0 ACAERN CC(C)[C@@H](C)[C@@H](C[NH3+])C(=O)[O-] 39135516 571899611 /nfs/dbraw/zinc/89/96/11/571899611.db2.gz SRKSWLNQEOULBE-RNFRBKRXSA-N 0 0 159.229 0.938 10 0 ACAERN Cc1c(N)cc(NO)cc1N 39133599 571899627 /nfs/dbraw/zinc/89/96/27/571899627.db2.gz QMVQCVJDZYGLED-UHFFFAOYSA-N 0 0 153.185 0.961 10 0 ACAERN CCc1nnc2c(N)c[nH]n12 39133866 571899669 /nfs/dbraw/zinc/89/96/69/571899669.db2.gz XCVDPXQGIPTEHX-UHFFFAOYSA-N 0 0 151.173 0.202 10 0 ACAERN Cc1nc(NC(N)=S)c(C)[nH]1 39133114 571899687 /nfs/dbraw/zinc/89/96/87/571899687.db2.gz NIDIBNVGUGXDJJ-UHFFFAOYSA-N 0 0 170.241 0.682 10 0 ACAERN CCOC(=O)C1=C(C)NNC1 39133734 571899770 /nfs/dbraw/zinc/89/97/70/571899770.db2.gz PFBDVKIAGJBTST-ZCFIWIBFSA-N 0 0 156.185 0.145 10 0 ACAERN Cc1c(N=O)c(=O)n(C)n1C 39133877 571899800 /nfs/dbraw/zinc/89/98/00/571899800.db2.gz RXYFOOAMYXAERU-UHFFFAOYSA-N 0 0 155.157 0.430 10 0 ACAERN CCn1nncc1[C@@H](CC(C)C)NN 300765673 571899818 /nfs/dbraw/zinc/89/98/18/571899818.db2.gz YBJLXFOZNPLEOV-MRVPVSSYSA-N 0 0 197.286 0.849 10 0 ACAERN c1cn(-c2nccs2)nn1 39134817 571899819 /nfs/dbraw/zinc/89/98/19/571899819.db2.gz YVPHBNPVCFJWBH-UHFFFAOYSA-N 0 0 152.182 0.724 10 0 ACAERN CCn1nncc1[C@H](CC(C)C)NN 300765674 571899839 /nfs/dbraw/zinc/89/98/39/571899839.db2.gz YBJLXFOZNPLEOV-QMMMGPOBSA-N 0 0 197.286 0.849 10 0 ACAERN CC[C@H]1C[C@](O)(c2nccn2C)CO1 711128328 571899847 /nfs/dbraw/zinc/89/98/47/571899847.db2.gz HGGCKFJBAZWQOM-WCBMZHEXSA-N 0 0 196.250 0.807 10 0 ACAERN C[C@H](CO)[C@H](O)[C@@H]1C[C@@H]1[C@@H](C)CO 388661769 571899848 /nfs/dbraw/zinc/89/98/48/571899848.db2.gz VMNZMNYTDODQOB-CHHOWFRJSA-N 0 0 188.267 0.240 10 0 ACAERN COC[C@@H]([NH2+]CCSC)C(=O)[O-] 234701340 571899861 /nfs/dbraw/zinc/89/98/61/571899861.db2.gz MSBMDOCOXJFTBU-ZCFIWIBFSA-N 0 0 193.268 0.039 10 0 ACAERN CC[C@@](C)(O)[C@@H](O)C1CCOCC1 233959478 571899870 /nfs/dbraw/zinc/89/98/70/571899870.db2.gz ORHJBJSRRPHMRA-VHSXEESVSA-N 0 0 188.267 0.935 10 0 ACAERN CCc1nc2cc(N)[nH]n2n1 39133830 571899904 /nfs/dbraw/zinc/89/99/04/571899904.db2.gz VASKBSWGTFODCL-UHFFFAOYSA-N 0 0 151.173 0.202 10 0 ACAERN C[C@H](CCO)[NH2+][C@H]1CC[C@@H]1C(=O)[O-] 235424082 571899908 /nfs/dbraw/zinc/89/99/08/571899908.db2.gz PFQMVEBDMTWQPD-CSMHCCOUSA-N 0 0 187.239 0.210 10 0 ACAERN CC(=O)N1NC(=O)CC1(C)C 39134116 571899925 /nfs/dbraw/zinc/89/99/25/571899925.db2.gz FFSIUCPUOGNPCN-UHFFFAOYSA-N 0 0 156.185 0.048 10 0 ACAERN OCc1cnc2cccc(O)c2n1 39134440 571899947 /nfs/dbraw/zinc/89/99/47/571899947.db2.gz VLYWSSHNEUVYRZ-UHFFFAOYSA-N 0 0 176.175 0.828 10 0 ACAERN CC(=O)[C@@H](CC(C)C)C(N)=O 39135259 571899969 /nfs/dbraw/zinc/89/99/69/571899969.db2.gz RCSUPMJDAFBGEV-SSDOTTSWSA-N 0 0 157.213 0.723 10 0 ACAERN O[C@@H]1[C@H]2[C@H]3[C@@H]4C[C@H]5[C@@H]([C@H]14)[C@@H](O)[C@@H]2[C@@H]35 8575772 571899979 /nfs/dbraw/zinc/89/99/79/571899979.db2.gz RQPANVDSQXLBNR-RPZJQYIQSA-N 0 0 178.231 0.096 10 0 ACAERN CC[C@@](C)(O)[C@@H](O)C1=CCCO1 233959411 571900025 /nfs/dbraw/zinc/90/00/25/571900025.db2.gz FTEYKDHRUQKECB-DTWKUNHWSA-N 0 0 172.224 0.813 10 0 ACAERN CC(C)[C@@H](C)[C@H](C[NH3+])C(=O)[O-] 39135518 571900026 /nfs/dbraw/zinc/90/00/26/571900026.db2.gz SRKSWLNQEOULBE-RQJHMYQMSA-N 0 0 159.229 0.938 10 0 ACAERN CC[C@@](C)(OC)[C@H]([NH3+])C(=O)[O-] 39135614 571900056 /nfs/dbraw/zinc/90/00/56/571900056.db2.gz KPIXLPPFVSFATP-IYSWYEEDSA-N 0 0 161.201 0.213 10 0 ACAERN CCCn1ccnc1CNC(C)=O 385458549 571900064 /nfs/dbraw/zinc/90/00/64/571900064.db2.gz KLHZEWVWHAGAOV-UHFFFAOYSA-N 0 0 181.239 0.929 10 0 ACAERN Cc1nc2nc(=O)[nH]c(C)c2[nH]1 39132889 571900065 /nfs/dbraw/zinc/90/00/65/571900065.db2.gz RSFAWEORRXJPGQ-UHFFFAOYSA-N 0 0 164.168 0.675 10 0 ACAERN CCOC(=O)C1=C(C)NNC1 39133735 571900437 /nfs/dbraw/zinc/90/04/37/571900437.db2.gz PFBDVKIAGJBTST-LURJTMIESA-N 0 0 156.185 0.145 10 0 ACAERN NS(=O)(=O)[C@@H]1COc2ccccc21 145315526 571900104 /nfs/dbraw/zinc/90/01/04/571900104.db2.gz TWVDLBLMQDSFEH-MRVPVSSYSA-N 0 0 199.231 0.409 10 0 ACAERN C[C@@H]1C(=O)N(C)C[C@H]1c1c[nH]cn1 39133137 571900176 /nfs/dbraw/zinc/90/01/76/571900176.db2.gz PDBQONAMLMAYOR-NKWVEPMBSA-N 0 0 179.223 0.601 10 0 ACAERN COC(=O)[C@H]1N=CO[C@H]1C(C)C 39104522 571900188 /nfs/dbraw/zinc/90/01/88/571900188.db2.gz ILOLQJUXJSSUSG-BQBZGAKWSA-N 0 0 171.196 0.611 10 0 ACAERN COC[C@@H](O)[C@@H](O)C1CCCCC1 234700929 571900204 /nfs/dbraw/zinc/90/02/04/571900204.db2.gz AHFJGQQUAHLKIT-ZJUUUORDSA-N 0 0 188.267 0.935 10 0 ACAERN CC(=O)N1[C@H](C)CC(=O)N1C 39134134 571900237 /nfs/dbraw/zinc/90/02/37/571900237.db2.gz GHEVKARGMBIMIS-RXMQYKEDSA-N 0 0 156.185 0.001 10 0 ACAERN COCO[C@@H]1C(=O)N[C@@H]1C(C)C 39104651 571900455 /nfs/dbraw/zinc/90/04/55/571900455.db2.gz BBYMAMJRXQLLBJ-RQJHMYQMSA-N 0 0 173.212 0.130 10 0 ACAERN C[S@@](=O)c1nccs1 39134897 571900252 /nfs/dbraw/zinc/90/02/52/571900252.db2.gz RQYMPCMLYRLKMZ-QMMMGPOBSA-N 0 0 147.224 0.881 10 0 ACAERN CCNc1c(N)cnn1CC 39133796 571900257 /nfs/dbraw/zinc/90/02/57/571900257.db2.gz XRLHHUAIVGQVQZ-UHFFFAOYSA-N 0 0 154.217 0.917 10 0 ACAERN N=C1c2ccccc2C(=O)[C@H]1N 39135632 571900296 /nfs/dbraw/zinc/90/02/96/571900296.db2.gz WZJAQNJMYKFRAY-QMMMGPOBSA-N 0 0 160.176 0.578 10 0 ACAERN C[C@@H]1[C@H](C(=O)[O-])CC[C@@]1(C)[NH3+] 39135277 571900463 /nfs/dbraw/zinc/90/04/63/571900463.db2.gz LSXQCJOVNAEGIT-ATRFCDNQSA-N 0 0 157.213 0.835 10 0 ACAERN CCc1nnc2n1N=C(N)CS2 8400962 571900416 /nfs/dbraw/zinc/90/04/16/571900416.db2.gz IIBKWVFZOBEQJR-UHFFFAOYSA-N 0 0 183.240 0.067 10 0 ACAERN CC[C@](C)(OC)[C@@H]([NH3+])C(=O)[O-] 39135576 571900421 /nfs/dbraw/zinc/90/04/21/571900421.db2.gz KPIXLPPFVSFATP-FSPLSTOPSA-N 0 0 161.201 0.213 10 0 ACAERN C1=CC2(C=N1)N=c1ccccc1=N2 39132859 571900495 /nfs/dbraw/zinc/90/04/95/571900495.db2.gz YHYLNKQJEWNFLI-UHFFFAOYSA-N 0 0 169.187 0.234 10 0 ACAERN C[C@@H]1[C@@H](C(=O)[O-])CC[C@@]1(C)[NH3+] 39135279 571900500 /nfs/dbraw/zinc/90/05/00/571900500.db2.gz LSXQCJOVNAEGIT-GKROBHDKSA-N 0 0 157.213 0.835 10 0 ACAERN COc1cccc(C)c1[C@H](O)C(N)=O 39135099 571900509 /nfs/dbraw/zinc/90/05/09/571900509.db2.gz AFPRPKGZWDQVMJ-VIFPVBQESA-N 0 0 195.218 0.522 10 0 ACAERN CCc1nc2c(N)c[nH]n2n1 39133868 571900520 /nfs/dbraw/zinc/90/05/20/571900520.db2.gz YLTWQISXMLYDCF-UHFFFAOYSA-N 0 0 151.173 0.202 10 0 ACAERN CC[C@@](C)(O)Cc1cn(C)nn1 233959046 571900544 /nfs/dbraw/zinc/90/05/44/571900544.db2.gz HSLAFNKQXYXWTL-MRVPVSSYSA-N 0 0 169.228 0.519 10 0 ACAERN N=C1c2ccccc2C(=O)[C@@H]1N 39135633 571900577 /nfs/dbraw/zinc/90/05/77/571900577.db2.gz WZJAQNJMYKFRAY-MRVPVSSYSA-N 0 0 160.176 0.578 10 0 ACAERN O=[N+]([O-])N=C1N[C@H]2CCCC[C@@H]2N1 687728322 571900602 /nfs/dbraw/zinc/90/06/02/571900602.db2.gz VCNKARYFSKTMLS-WDSKDSINSA-N 0 0 184.199 0.038 10 0 ACAERN C[C@@H](O)[C@]1(C)OC1(C)C 39168000 571905745 /nfs/dbraw/zinc/90/57/45/571905745.db2.gz GWQYGFRJHHGOMU-VDTYLAMSSA-N 0 0 130.187 0.935 10 0 ACAERN CC(C)[C@H](C)[C@H](C[NH3+])C(=O)[O-] 39135519 571900629 /nfs/dbraw/zinc/90/06/29/571900629.db2.gz SRKSWLNQEOULBE-BQBZGAKWSA-N 0 0 159.229 0.938 10 0 ACAERN c1c[nH]c([C@@H]2CSCCN2)n1 39132698 571900644 /nfs/dbraw/zinc/90/06/44/571900644.db2.gz UMBKMQQKKXUNBS-LURJTMIESA-N 0 0 169.253 0.787 10 0 ACAERN CC(=O)N1[C@@H](C)CC(=O)N1C 39134135 571900678 /nfs/dbraw/zinc/90/06/78/571900678.db2.gz GHEVKARGMBIMIS-YFKPBYRVSA-N 0 0 156.185 0.001 10 0 ACAERN COC1CN(Cc2ncc[nH]2)C1 39133002 571901030 /nfs/dbraw/zinc/90/10/30/571901030.db2.gz WQSPLWPGZHPKIS-UHFFFAOYSA-N 0 0 167.212 0.240 10 0 ACAERN CN(C)c1ncc(N)cc1F 39134921 571900766 /nfs/dbraw/zinc/90/07/66/571900766.db2.gz LTVAGLWXHNRYBQ-UHFFFAOYSA-N 0 0 155.176 0.869 10 0 ACAERN Nc1ccc([O-])c2c1n(O)cc[n+]2=O 687728257 571900771 /nfs/dbraw/zinc/90/07/71/571900771.db2.gz QCAGEDXJDZSQSJ-UHFFFAOYSA-O 0 0 194.170 0.081 10 0 ACAERN COC[C@H](C)N(C)C(=O)C(C)(C)O 234702934 571900779 /nfs/dbraw/zinc/90/07/79/571900779.db2.gz NHDLYGHTTILOHL-ZETCQYMHSA-N 0 0 189.255 0.251 10 0 ACAERN Nc1ccc(O)c2c[n+]([O-])ncc12 687727965 571901037 /nfs/dbraw/zinc/90/10/37/571901037.db2.gz BLKHHHMHNUEFTL-UHFFFAOYSA-O 0 0 178.171 0.370 10 0 ACAERN CCCNC(=O)C1NC=NC1=O 39132571 571900789 /nfs/dbraw/zinc/90/07/89/571900789.db2.gz WDSGUWRIYRTKMQ-UHFFFAOYSA-N 0 0 169.184 0.255 10 0 ACAERN CC[C@@](C)(O)C(=O)[C@@H]1CCOC1 233959449 571900798 /nfs/dbraw/zinc/90/07/98/571900798.db2.gz DZFHSAXHBREWMQ-VXNVDRBHSA-N 0 0 172.224 0.753 10 0 ACAERN Nc1ccc(C(=O)[O-])cc1C[NH3+] 39147648 571902388 /nfs/dbraw/zinc/90/23/88/571902388.db2.gz ULWVTFNWRFAVAZ-UHFFFAOYSA-N 0 0 166.180 0.426 10 0 ACAERN C[C@@H]1CCCC[C@]1(O)c1nnnn1C 687879762 571901040 /nfs/dbraw/zinc/90/10/40/571901040.db2.gz ZUXAYNHYZMRGLK-VXNVDRBHSA-N 0 0 196.254 0.608 10 0 ACAERN COc1nnc(Cl)nc1N 39135619 571900838 /nfs/dbraw/zinc/90/08/38/571900838.db2.gz INCTYEBTPQAGBT-UHFFFAOYSA-N 0 0 160.564 0.116 10 0 ACAERN Cc1nc(CO)nc2[nH]cnc12 39132732 571900841 /nfs/dbraw/zinc/90/08/41/571900841.db2.gz YFIJFOQUBSICPE-UHFFFAOYSA-N 0 0 164.168 0.154 10 0 ACAERN COC[C@@H](O)[C@H](O)C1CCCCC1 234701561 571900863 /nfs/dbraw/zinc/90/08/63/571900863.db2.gz AHFJGQQUAHLKIT-NXEZZACHSA-N 0 0 188.267 0.935 10 0 ACAERN C[C@H]1CCCC[C@]1(O)c1nnnn1C 687879760 571900869 /nfs/dbraw/zinc/90/08/69/571900869.db2.gz ZUXAYNHYZMRGLK-IONNQARKSA-N 0 0 196.254 0.608 10 0 ACAERN COC[C@@H](O)c1ccc(OC)nn1 234703572 571900935 /nfs/dbraw/zinc/90/09/35/571900935.db2.gz DNSFYXPAWQVHNZ-SSDOTTSWSA-N 0 0 184.195 0.165 10 0 ACAERN CC[C@H](O)C(C)(C)C(=O)OC 39147581 571902910 /nfs/dbraw/zinc/90/29/10/571902910.db2.gz XXBPJSRHIGCHNL-LURJTMIESA-N 0 0 160.213 0.957 10 0 ACAERN C=C=Cn1nc(CO)cc1C 39134067 571900962 /nfs/dbraw/zinc/90/09/62/571900962.db2.gz JZJVKRYWNJSRGV-UHFFFAOYSA-N 0 0 150.181 0.939 10 0 ACAERN Cc1nsc(C(N)=O)c1N 39135262 571900971 /nfs/dbraw/zinc/90/09/71/571900971.db2.gz LIUTZIUWTPONCC-UHFFFAOYSA-N 0 0 157.198 0.133 10 0 ACAERN Cc1n[nH]c2c1=CC=CC=CC=2 39133932 571900993 /nfs/dbraw/zinc/90/09/93/571900993.db2.gz ITGPKOVPWMABIG-UHFFFAOYSA-N 0 0 158.204 0.405 10 0 ACAERN Cc1nc(CN2CCCC2=O)c[nH]1 39132749 571900997 /nfs/dbraw/zinc/90/09/97/571900997.db2.gz DLZVSRZPABRHMI-UHFFFAOYSA-N 0 0 179.223 0.841 10 0 ACAERN C[C@@H]1CCCC[C@@]1(O)c1nnnn1C 687879757 571900941 /nfs/dbraw/zinc/90/09/41/571900941.db2.gz ZUXAYNHYZMRGLK-APPZFPTMSA-N 0 0 196.254 0.608 10 0 ACAERN CCCCNc1cc(N)[n+]([O-])c(N)n1 687728280 571901057 /nfs/dbraw/zinc/90/10/57/571901057.db2.gz IUSLIFJNUYVIGS-UHFFFAOYSA-N 0 0 197.242 0.091 10 0 ACAERN Cc1nnc(CNC[C@H](C)CCO)o1 235429647 571901100 /nfs/dbraw/zinc/90/11/00/571901100.db2.gz UMYWYUXQBGNVOJ-SSDOTTSWSA-N 0 0 199.254 0.486 10 0 ACAERN Oc1cccc2c1cnn2O 39133728 571901109 /nfs/dbraw/zinc/90/11/09/571901109.db2.gz GUGUKNOBBOTKIQ-UHFFFAOYSA-N 0 0 150.137 0.979 10 0 ACAERN Oc1ccc2cnn(O)c2c1 39133727 571901117 /nfs/dbraw/zinc/90/11/17/571901117.db2.gz SRWTZNZVRJVIGG-UHFFFAOYSA-N 0 0 150.137 0.979 10 0 ACAERN CCNc1cc(C)n[n+]([O-])c1C 687728276 571901119 /nfs/dbraw/zinc/90/11/19/571901119.db2.gz HVIJRPMVHKQADM-UHFFFAOYSA-N 0 0 168.220 0.978 10 0 ACAERN CC[C@@](C)(O)[C@@H](O)COC 233960002 571901166 /nfs/dbraw/zinc/90/11/66/571901166.db2.gz FIQYZPQOZPQLKB-NKWVEPMBSA-N 0 0 148.202 0.155 10 0 ACAERN COC[C@H](O)CS[C@@H](C)[C@@H](C)O 234705859 571901212 /nfs/dbraw/zinc/90/12/12/571901212.db2.gz MEAGTLKRKOZEMJ-CSMHCCOUSA-N 0 0 194.296 0.496 10 0 ACAERN COC(=O)[C@@H](N)C1=CCCC1 39135229 571901229 /nfs/dbraw/zinc/90/12/29/571901229.db2.gz QDMRKGZUYYISKH-ZETCQYMHSA-N 0 0 155.197 0.597 10 0 ACAERN C[C@H]1C(=O)N(C)C[C@@H]1c1c[nH]cn1 39133138 571901254 /nfs/dbraw/zinc/90/12/54/571901254.db2.gz PDBQONAMLMAYOR-RQJHMYQMSA-N 0 0 179.223 0.601 10 0 ACAERN Cc1ccc2[n-]c(=N)[n+](O)nc2c1 687728744 571902391 /nfs/dbraw/zinc/90/23/91/571902391.db2.gz BCQRNOPVXJVDFK-UHFFFAOYSA-N 0 0 177.187 0.368 10 0 ACAERN CCCC(=O)c1[nH]c(=O)[nH]c1C 39132924 571901302 /nfs/dbraw/zinc/90/13/02/571901302.db2.gz DNUWVCRHAILZHE-UHFFFAOYSA-N 0 0 168.196 0.994 10 0 ACAERN CC[C@@H]1C[C@@](O)(c2nccn2C)CO1 711128297 571901358 /nfs/dbraw/zinc/90/13/58/571901358.db2.gz HGGCKFJBAZWQOM-SCZZXKLOSA-N 0 0 196.250 0.807 10 0 ACAERN c1cc2ncc3conc3n2n1 39113071 571901378 /nfs/dbraw/zinc/90/13/78/571901378.db2.gz GWQXYUVLDBDERW-UHFFFAOYSA-N 0 0 160.136 0.871 10 0 ACAERN COCO[C@@H]1C(=O)N[C@H]1C(C)C 39104652 571901390 /nfs/dbraw/zinc/90/13/90/571901390.db2.gz BBYMAMJRXQLLBJ-BQBZGAKWSA-N 0 0 173.212 0.130 10 0 ACAERN C=C(NC(=O)CC)C(=O)NCC 39139363 571902392 /nfs/dbraw/zinc/90/23/92/571902392.db2.gz CCVBRCSCBGRLFA-UHFFFAOYSA-N 0 0 170.212 0.162 10 0 ACAERN c1c[nH]c([C@H]2CSCCN2)n1 39132699 571901426 /nfs/dbraw/zinc/90/14/26/571901426.db2.gz UMBKMQQKKXUNBS-ZCFIWIBFSA-N 0 0 169.253 0.787 10 0 ACAERN Cc1ccc2c(=O)cc[n-]c2[n+]1[O-] 687728145 571902118 /nfs/dbraw/zinc/90/21/18/571902118.db2.gz WIYVLDOKLCZLIO-UHFFFAOYSA-N 0 0 176.175 0.882 10 0 ACAERN COC[C@@H](C)C[NH2+]C/C=C/C(=O)[O-] 234701048 571901468 /nfs/dbraw/zinc/90/14/68/571901468.db2.gz SNHDULHKUPQGCB-RTMURIBGSA-N 0 0 187.239 0.499 10 0 ACAERN O[C@@H](c1cccnc1)c1c[nH]cn1 39133325 571901478 /nfs/dbraw/zinc/90/14/78/571901478.db2.gz RPYBRPKXQNEMHJ-VIFPVBQESA-N 0 0 175.191 0.886 10 0 ACAERN C[C@]12CC(=O)[C@@H]1OCCCO2 39147541 571902394 /nfs/dbraw/zinc/90/23/94/571902394.db2.gz UAZJMWHPRNVPSB-YUMQZZPRSA-N 0 0 156.181 0.523 10 0 ACAERN CC(C)=CC(=O)NC1=NCCN1 39133257 571901503 /nfs/dbraw/zinc/90/15/03/571901503.db2.gz ISXMWUNERPTOCD-UHFFFAOYSA-N 0 0 167.212 0.028 10 0 ACAERN CCC(=O)N1CCOC[C@@H]1CCO 388747592 571901518 /nfs/dbraw/zinc/90/15/18/571901518.db2.gz ZJJLTXCSMCTIQD-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN N=CN(O)c1nccs1 39134991 571901522 /nfs/dbraw/zinc/90/15/22/571901522.db2.gz KRZAVTFRDBXGES-UHFFFAOYSA-N 0 0 143.171 0.946 10 0 ACAERN COC(=O)[C@@H]1N=CO[C@@H]1C(C)C 39104536 571901545 /nfs/dbraw/zinc/90/15/45/571901545.db2.gz ILOLQJUXJSSUSG-RNFRBKRXSA-N 0 0 171.196 0.611 10 0 ACAERN CC[C@H]1C[C@@](O)(c2nccn2C)CO1 711128718 571901570 /nfs/dbraw/zinc/90/15/70/571901570.db2.gz HGGCKFJBAZWQOM-WPRPVWTQSA-N 0 0 196.250 0.807 10 0 ACAERN Cc1c(N)nc(=S)[nH]c1N 39135302 571901573 /nfs/dbraw/zinc/90/15/73/571901573.db2.gz IPMOQDMIJWBDJE-UHFFFAOYSA-N 0 0 156.214 0.612 10 0 ACAERN COC[C@H](C)[C@H](O)Cc1cn(C)nn1 234699326 571901587 /nfs/dbraw/zinc/90/15/87/571901587.db2.gz UJTGTHNEOXHIAM-IONNQARKSA-N 0 0 199.254 0.001 10 0 ACAERN O=C1NC(=O)[C@H](C2=CC=CC2)N1 39132875 571901589 /nfs/dbraw/zinc/90/15/89/571901589.db2.gz GKHUZZMHVJGISX-LURJTMIESA-N 0 0 164.164 0.081 10 0 ACAERN CC[C@@](C)(O)C(=O)[C@H]1CCOC1 233959623 571901601 /nfs/dbraw/zinc/90/16/01/571901601.db2.gz DZFHSAXHBREWMQ-IONNQARKSA-N 0 0 172.224 0.753 10 0 ACAERN C[C@@H]1C(=O)N(C)C[C@@H]1c1c[nH]cn1 39133139 571901621 /nfs/dbraw/zinc/90/16/21/571901621.db2.gz PDBQONAMLMAYOR-BQBZGAKWSA-N 0 0 179.223 0.601 10 0 ACAERN COC(=O)[C@H](N)C1=CCCC1 39135228 571901634 /nfs/dbraw/zinc/90/16/34/571901634.db2.gz QDMRKGZUYYISKH-SSDOTTSWSA-N 0 0 155.197 0.597 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])C[C@@H]1C 8298758 571901661 /nfs/dbraw/zinc/90/16/61/571901661.db2.gz DYSUVIPLCIOCKL-UJURSFKZSA-N 0 0 129.159 0.069 10 0 ACAERN COC(=O)[C@@H]1[C@@H](O)C[C@@H]2CC[C@H]1O2 39148123 571903471 /nfs/dbraw/zinc/90/34/71/571903471.db2.gz CPQQYPDGFNHKHF-RULNZFCNSA-N 0 0 186.207 0.088 10 0 ACAERN Cc1cc(C(F)(F)F)[n+]([O-])c(N)n1 687727987 571901698 /nfs/dbraw/zinc/90/16/98/571901698.db2.gz ZUYIVCZJVDTAJP-UHFFFAOYSA-N 0 0 193.128 0.624 10 0 ACAERN CCOC(=O)c1cn(N(C)C)cn1 300763361 571901765 /nfs/dbraw/zinc/90/17/65/571901765.db2.gz XHQWKAVBKJJXNU-UHFFFAOYSA-N 0 0 183.211 0.257 10 0 ACAERN O[C@H](c1cccnc1)c1c[nH]cn1 39133326 571901780 /nfs/dbraw/zinc/90/17/80/571901780.db2.gz RPYBRPKXQNEMHJ-SECBINFHSA-N 0 0 175.191 0.886 10 0 ACAERN NC(=O)c1nc(C(F)(F)F)c[nH]1 39132753 571901841 /nfs/dbraw/zinc/90/18/41/571901841.db2.gz NHKDLZBBNYAASU-UHFFFAOYSA-N 0 0 179.101 0.527 10 0 ACAERN CN(C)C(=O)[C@H]1CCC[C@@H]1O 39140645 571903479 /nfs/dbraw/zinc/90/34/79/571903479.db2.gz HHOQYNVXHGWNGA-BQBZGAKWSA-N 0 0 157.213 0.236 10 0 ACAERN COCCCCNC=CC(=O)OC 234703863 571901858 /nfs/dbraw/zinc/90/18/58/571901858.db2.gz VBNMSIPAKJRNLV-FNORWQNLSA-N 0 0 187.239 0.689 10 0 ACAERN COC[C@@H](C)N(C)C(=O)C(F)F 234699334 571901864 /nfs/dbraw/zinc/90/18/64/571901864.db2.gz JYNRYMYCHIISMR-RXMQYKEDSA-N 0 0 181.182 0.745 10 0 ACAERN COC[C@@H](O)[C@H](O)c1ccccc1 234701595 571901882 /nfs/dbraw/zinc/90/18/82/571901882.db2.gz HYJIEWSGZDPSCX-NXEZZACHSA-N 0 0 182.219 0.727 10 0 ACAERN COC[C@@H](O)c1ncccc1OC 234704427 571901904 /nfs/dbraw/zinc/90/19/04/571901904.db2.gz FZAUAGYWKGPBBR-SSDOTTSWSA-N 0 0 183.207 0.770 10 0 ACAERN C[C@H]1CCCC[C@@]1(O)c1nnnn1C 687879759 571901949 /nfs/dbraw/zinc/90/19/49/571901949.db2.gz ZUXAYNHYZMRGLK-CBAPKCEASA-N 0 0 196.254 0.608 10 0 ACAERN COC[C@H](C)N(C)C(=O)C(F)F 234703014 571902001 /nfs/dbraw/zinc/90/20/01/571902001.db2.gz JYNRYMYCHIISMR-YFKPBYRVSA-N 0 0 181.182 0.745 10 0 ACAERN Nc1c2cccnc2cn[n+]1[O-] 687728764 571902012 /nfs/dbraw/zinc/90/20/12/571902012.db2.gz KOAOSZJTXYECFD-UHFFFAOYSA-N 0 0 163.160 0.060 10 0 ACAERN CC(C)(C)[C@H]1C[C@@H](O)C(=O)O1 39147558 571902047 /nfs/dbraw/zinc/90/20/47/571902047.db2.gz ITNATTUFASOAMO-PHDIDXHHSA-N 0 0 158.197 0.709 10 0 ACAERN CCc1c[n+]([O-])c(C)cc1C(N)=S 687728058 571902051 /nfs/dbraw/zinc/90/20/51/571902051.db2.gz BQVDHARATCAMCC-UHFFFAOYSA-N 0 0 196.275 0.825 10 0 ACAERN CC(C)c1nnc2n1N=C(N)CS2 8400965 571902062 /nfs/dbraw/zinc/90/20/62/571902062.db2.gz IWPGFSQMHRYXCW-UHFFFAOYSA-N 0 0 197.267 0.628 10 0 ACAERN C[C@]12CC(=O)[C@H]1OCCCO2 39147543 571902065 /nfs/dbraw/zinc/90/20/65/571902065.db2.gz UAZJMWHPRNVPSB-SFYZADRCSA-N 0 0 156.181 0.523 10 0 ACAERN CCn1cc(-c2cc[nH]c(=O)n2)cn1 234263017 571902069 /nfs/dbraw/zinc/90/20/69/571902069.db2.gz CBNSUGGJQNWOGB-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN C[C@@]12CC(=O)[C@@H]1OCCCO2 39147540 571902091 /nfs/dbraw/zinc/90/20/91/571902091.db2.gz UAZJMWHPRNVPSB-JGVFFNPUSA-N 0 0 156.181 0.523 10 0 ACAERN CNc1nc(C)c(C)[n+]([O-])c1C(=O)[O-] 687728130 571902103 /nfs/dbraw/zinc/90/21/03/571902103.db2.gz ORHBIIKICRXZLZ-UHFFFAOYSA-N 0 0 197.194 0.072 10 0 ACAERN CNCN(C)c1nncs1 39140570 571902122 /nfs/dbraw/zinc/90/21/22/571902122.db2.gz VEESXVASROONFY-UHFFFAOYSA-N 0 0 158.230 0.151 10 0 ACAERN C[C@@](O)(CCCO)C1CC1 39147441 571902130 /nfs/dbraw/zinc/90/21/30/571902130.db2.gz ONOUBWDNXSSHHS-MRVPVSSYSA-N 0 0 144.214 0.920 10 0 ACAERN COC[C@@H](O)c1cccc(OC)n1 234703817 571902173 /nfs/dbraw/zinc/90/21/73/571902173.db2.gz SVYGHUWJWDQJEQ-MRVPVSSYSA-N 0 0 183.207 0.770 10 0 ACAERN CCCNC(=O)N1C[C@@H]1C 39064162 571902202 /nfs/dbraw/zinc/90/22/02/571902202.db2.gz ZQJRJMLGJPRFLO-AADKRJSRSA-N 0 0 142.202 0.810 10 0 ACAERN CN1CC[C@@](C)(CO)O1 39147386 571902218 /nfs/dbraw/zinc/90/22/18/571902218.db2.gz KZMXRRZTXYIWBH-LURJTMIESA-N 0 0 131.175 0.005 10 0 ACAERN Cc1cc(N)c(N=O)c(=O)n1C 39140227 571902284 /nfs/dbraw/zinc/90/22/84/571902284.db2.gz FPZDQCNEXMYWJT-UHFFFAOYSA-N 0 0 167.168 0.674 10 0 ACAERN Cc1nnc(NC=N)s1 39140561 571903506 /nfs/dbraw/zinc/90/35/06/571903506.db2.gz CJPGMSGDMYYLHS-UHFFFAOYSA-N 0 0 142.187 0.865 10 0 ACAERN COCOc1cc(N)ccc1C(N)=O 234707674 571903507 /nfs/dbraw/zinc/90/35/07/571903507.db2.gz WEDAYFBAPSOQBM-UHFFFAOYSA-N 0 0 196.206 0.350 10 0 ACAERN C[C@@]12CO[C@@](C)(C(=O)C1)[C@@]2(C)O 39147747 571902332 /nfs/dbraw/zinc/90/23/32/571902332.db2.gz ZHQQIMPYPDOENL-CIUDSAMLSA-N 0 0 170.208 0.505 10 0 ACAERN COC(=O)C=C=C(C)CO 39147424 571902339 /nfs/dbraw/zinc/90/23/39/571902339.db2.gz QGHBUUNBJINWQV-UHFFFAOYSA-N 0 0 142.154 0.253 10 0 ACAERN CCOc1nnc(NC)s1 39140495 571902359 /nfs/dbraw/zinc/90/23/59/571902359.db2.gz AAJOKGNMLPSTJM-UHFFFAOYSA-N 0 0 159.214 0.979 10 0 ACAERN C[C@](O)(CCCO)C1CC1 39147442 571902365 /nfs/dbraw/zinc/90/23/65/571902365.db2.gz ONOUBWDNXSSHHS-QMMMGPOBSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@@]12CC(=O)[C@H]1OCCCO2 39147542 571902410 /nfs/dbraw/zinc/90/24/10/571902410.db2.gz UAZJMWHPRNVPSB-HTQZYQBOSA-N 0 0 156.181 0.523 10 0 ACAERN O=C1CC[C@]2(CCCC[C@@H]2O)O1 39147745 571902421 /nfs/dbraw/zinc/90/24/21/571902421.db2.gz ZJJYIJKAEWVWFD-CBAPKCEASA-N 0 0 170.208 0.997 10 0 ACAERN O=C1CC[C@]2(CCCC[C@H]2O)O1 39147743 571902464 /nfs/dbraw/zinc/90/24/64/571902464.db2.gz ZJJYIJKAEWVWFD-APPZFPTMSA-N 0 0 170.208 0.997 10 0 ACAERN CC[C@@H](O)C(C)(C)C(=O)OC 39147582 571902479 /nfs/dbraw/zinc/90/24/79/571902479.db2.gz XXBPJSRHIGCHNL-ZCFIWIBFSA-N 0 0 160.213 0.957 10 0 ACAERN CCOC(=O)N[C@H]1CCC(=O)C1 39136833 571902498 /nfs/dbraw/zinc/90/24/98/571902498.db2.gz PIEQVLNTZSZVTL-LURJTMIESA-N 0 0 171.196 0.854 10 0 ACAERN CC(C)COc1cc(=O)[nH]c(=O)[nH]1 8729034 571902508 /nfs/dbraw/zinc/90/25/08/571902508.db2.gz GOHVVSNFFIGQJJ-UHFFFAOYSA-N 0 0 184.195 0.098 10 0 ACAERN Cc1ccccc1-c1no[n+]([O-])c1N 687728075 571902517 /nfs/dbraw/zinc/90/25/17/571902517.db2.gz KIWCKPMNVXRPJU-UHFFFAOYSA-N 0 0 191.190 0.866 10 0 ACAERN COC[C@H](O)c1ncccc1OC 234712126 571902524 /nfs/dbraw/zinc/90/25/24/571902524.db2.gz FZAUAGYWKGPBBR-ZETCQYMHSA-N 0 0 183.207 0.770 10 0 ACAERN Cc1cc(C(N)=S)cc[n+]1[O-] 687728735 571903516 /nfs/dbraw/zinc/90/35/16/571903516.db2.gz WJBDMQBQXZBJAH-UHFFFAOYSA-N 0 0 168.221 0.263 10 0 ACAERN Cc1c(N)nn2cnnc2c1C 39136022 571902535 /nfs/dbraw/zinc/90/25/35/571902535.db2.gz KYPZGIOYSQZPSU-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN [O-][n+]1cc(CO)ccc1Cl 39147573 571902546 /nfs/dbraw/zinc/90/25/46/571902546.db2.gz SUDVKFOHUWNNQC-UHFFFAOYSA-N 0 0 159.572 0.466 10 0 ACAERN Cc1cc[n+]([O-])cc1NC=O 687728002 571902565 /nfs/dbraw/zinc/90/25/65/571902565.db2.gz MHZZNRQALBWBSA-UHFFFAOYSA-N 0 0 152.153 0.197 10 0 ACAERN CCC(C(N)=S)C(N)=S 39136185 571902577 /nfs/dbraw/zinc/90/25/77/571902577.db2.gz DWAJYMHZEVORBC-UHFFFAOYSA-N 0 0 162.283 0.585 10 0 ACAERN CCCCNc1c[n+]([O-])ccn1 687728004 571902596 /nfs/dbraw/zinc/90/25/96/571902596.db2.gz OQCFDBOBDOQSOV-UHFFFAOYSA-N 0 0 167.212 0.927 10 0 ACAERN Cc1ncn(C(=O)N(C)C)n1 39140735 571902641 /nfs/dbraw/zinc/90/26/41/571902641.db2.gz UXDKEHLTSDYDDJ-UHFFFAOYSA-N 0 0 154.173 0.116 10 0 ACAERN COC[C@@H](NN)[C@H](C)CSC 300766636 571902676 /nfs/dbraw/zinc/90/26/76/571902676.db2.gz OVSDSWPSNWONQY-RNFRBKRXSA-N 0 0 178.301 0.464 10 0 ACAERN N[C@@H]1C(=O)c2ccccc2[C@H]1O 39136054 571902699 /nfs/dbraw/zinc/90/26/99/571902699.db2.gz HDPISUYABRSFHG-JGVFFNPUSA-N 0 0 163.176 0.244 10 0 ACAERN COC(=O)CC1=C(C)[C@H](O)[C@@H](C)O1 39148126 571902707 /nfs/dbraw/zinc/90/27/07/571902707.db2.gz DXJIPEQTMGCJJR-MUWHJKNJSA-N 0 0 186.207 0.603 10 0 ACAERN COC(=O)CC1=C(C)[C@H](O)[C@H](C)O1 39148127 571902753 /nfs/dbraw/zinc/90/27/53/571902753.db2.gz DXJIPEQTMGCJJR-RCOVLWMOSA-N 0 0 186.207 0.603 10 0 ACAERN O=C1CCC[C@@]2(CCCC[C@@H]2O)N1 39148056 571902764 /nfs/dbraw/zinc/90/27/64/571902764.db2.gz ICMKFGXQGCDIQA-WCBMZHEXSA-N 0 0 183.251 0.960 10 0 ACAERN CCOC(=O)N[C@@H]1CCC(=O)C1 39136832 571902804 /nfs/dbraw/zinc/90/28/04/571902804.db2.gz PIEQVLNTZSZVTL-ZCFIWIBFSA-N 0 0 171.196 0.854 10 0 ACAERN COC[C@H](Cn1cncc1C=O)OC 234711094 571903527 /nfs/dbraw/zinc/90/35/27/571903527.db2.gz QTJUWIDFOLKRSF-VIFPVBQESA-N 0 0 198.222 0.357 10 0 ACAERN COC[C@H](O)[C@@H](O)c1ccccc1 234709290 571902826 /nfs/dbraw/zinc/90/28/26/571902826.db2.gz HYJIEWSGZDPSCX-UWVGGRQHSA-N 0 0 182.219 0.727 10 0 ACAERN Cc1cc2c(cc1N)C(=O)NC2 39136074 571902831 /nfs/dbraw/zinc/90/28/31/571902831.db2.gz BEYCFGZTCWKJKZ-UHFFFAOYSA-N 0 0 162.192 0.821 10 0 ACAERN CC(C)N1C[C@H]1C(=O)N(C)C 39140672 571902866 /nfs/dbraw/zinc/90/28/66/571902866.db2.gz YEIFGHXAFQZNBH-BYDSUWOYSA-N 0 0 156.229 0.167 10 0 ACAERN CN1CC[C@](C)(CO)O1 39147385 571902918 /nfs/dbraw/zinc/90/29/18/571902918.db2.gz KZMXRRZTXYIWBH-ZCFIWIBFSA-N 0 0 131.175 0.005 10 0 ACAERN CCOC(=O)N1C(=O)OC[C@@H]1C 39139489 571902921 /nfs/dbraw/zinc/90/29/21/571902921.db2.gz MNCDNAZUXUGAOJ-YFKPBYRVSA-N 0 0 173.168 0.984 10 0 ACAERN CC[C@@](C)(F)[C@H](N)C(=O)OC 39136173 571902940 /nfs/dbraw/zinc/90/29/40/571902940.db2.gz CNQSTIWYHIXGGI-IYSWYEEDSA-N 0 0 163.192 0.625 10 0 ACAERN C=COC(=O)N1CCN(CC)CC1 39115039 571903009 /nfs/dbraw/zinc/90/30/09/571903009.db2.gz VPFZJXKGQKMADO-UHFFFAOYSA-N 0 0 184.239 0.904 10 0 ACAERN N=NC(N)Nc1cccs1 39136578 571903037 /nfs/dbraw/zinc/90/30/37/571903037.db2.gz LDPGMJKOFAMJQS-UHFFFAOYSA-N 0 0 156.214 0.558 10 0 ACAERN CN(CCC(N)=O)c1ccccc1 33432747 571903056 /nfs/dbraw/zinc/90/30/56/571903056.db2.gz QGTIYADXNIUHQU-UHFFFAOYSA-N 0 0 178.235 0.998 10 0 ACAERN COC[C@H](O)c1cccc(OC)n1 234711675 571903060 /nfs/dbraw/zinc/90/30/60/571903060.db2.gz SVYGHUWJWDQJEQ-QMMMGPOBSA-N 0 0 183.207 0.770 10 0 ACAERN CNc1ccc(N)c2cc[n+](=O)[n-]c12 687728070 571903076 /nfs/dbraw/zinc/90/30/76/571903076.db2.gz GMSNLNLKNZNBPH-UHFFFAOYSA-N 0 0 191.214 0.706 10 0 ACAERN N=C1N[C@@H](c2cccs2)C(=O)O1 39139829 571903077 /nfs/dbraw/zinc/90/30/77/571903077.db2.gz DFVDXKRZQVMVPL-YFKPBYRVSA-N 0 0 182.204 0.870 10 0 ACAERN CC(=O)CCC([N+]#N)C(=O)[O-] 39136549 571903094 /nfs/dbraw/zinc/90/30/94/571903094.db2.gz ANIMRHFFRUOMEG-UHFFFAOYSA-N 0 0 156.141 0.111 10 0 ACAERN N[C@H]1C(=O)c2ccccc2[C@@H]1O 39136055 571903101 /nfs/dbraw/zinc/90/31/01/571903101.db2.gz HDPISUYABRSFHG-SFYZADRCSA-N 0 0 163.176 0.244 10 0 ACAERN CCOc1n[n+]([O-])c(N)cc1Cl 687728714 571903103 /nfs/dbraw/zinc/90/31/03/571903103.db2.gz DKVIIWDTRWCJAM-UHFFFAOYSA-N 0 0 189.602 0.349 10 0 ACAERN CCOC(=O)N1C(=O)OC[C@H]1C 39139487 571903105 /nfs/dbraw/zinc/90/31/05/571903105.db2.gz MNCDNAZUXUGAOJ-RXMQYKEDSA-N 0 0 173.168 0.984 10 0 ACAERN C[C@@H](C(=O)Cc1cn(C)nn1)C1CC1 235427796 571903160 /nfs/dbraw/zinc/90/31/60/571903160.db2.gz ZBRSWWXFUCIQEK-SSDOTTSWSA-N 0 0 193.250 0.973 10 0 ACAERN CN(C)C(=O)[C@H]1CCC[C@H]1O 39140646 571903549 /nfs/dbraw/zinc/90/35/49/571903549.db2.gz HHOQYNVXHGWNGA-NKWVEPMBSA-N 0 0 157.213 0.236 10 0 ACAERN C[C@H](NN)C(F)(F)C(F)F 39136556 571903271 /nfs/dbraw/zinc/90/32/71/571903271.db2.gz WBKCSQBLCLDPSF-REOHCLBHSA-N 0 0 160.114 0.739 10 0 ACAERN COC(=O)CC1=C(C)[C@@H](O)[C@@H](C)O1 39148124 571903289 /nfs/dbraw/zinc/90/32/89/571903289.db2.gz DXJIPEQTMGCJJR-HZGVNTEJSA-N 0 0 186.207 0.603 10 0 ACAERN N[C@@H]1C(=O)c2ccccc2[C@@H]1O 39136053 571903301 /nfs/dbraw/zinc/90/33/01/571903301.db2.gz HDPISUYABRSFHG-YUMQZZPRSA-N 0 0 163.176 0.244 10 0 ACAERN COC(=O)c1cocc1CO 39147538 571903340 /nfs/dbraw/zinc/90/33/40/571903340.db2.gz XIEYNAVWYUYPAS-UHFFFAOYSA-N 0 0 156.137 0.559 10 0 ACAERN CC[C@](C)(O)CSCC(N)=O 300764468 571903351 /nfs/dbraw/zinc/90/33/51/571903351.db2.gz NUSWHCIWKWPTIP-ZETCQYMHSA-N 0 0 177.269 0.366 10 0 ACAERN N=C(N)C(=O)Cc1ccccc1 39135988 571903371 /nfs/dbraw/zinc/90/33/71/571903371.db2.gz OYAQBFLGNLWNKB-UHFFFAOYSA-N 0 0 162.192 0.734 10 0 ACAERN O=C1CC[C@@]2(CCCC[C@H]2O)O1 39147742 571903387 /nfs/dbraw/zinc/90/33/87/571903387.db2.gz ZJJYIJKAEWVWFD-VXNVDRBHSA-N 0 0 170.208 0.997 10 0 ACAERN Cc1ccnn1C(=O)N(C)C 39140708 571903396 /nfs/dbraw/zinc/90/33/96/571903396.db2.gz IVFWJWWJLUQMBD-UHFFFAOYSA-N 0 0 153.185 0.721 10 0 ACAERN CC[C@H](O)[C@@H](C)[C@@H](C)O 39147389 571903425 /nfs/dbraw/zinc/90/34/25/571903425.db2.gz HSFITJPGVVSHAQ-XVMARJQXSA-N 0 0 132.203 0.774 10 0 ACAERN CCC(=O)N1CCN(CC)C1=O 39139018 571903455 /nfs/dbraw/zinc/90/34/55/571903455.db2.gz FXGSNDDRPCSWAB-UHFFFAOYSA-N 0 0 170.212 0.681 10 0 ACAERN COC(=O)N1CC[C@@H](C)C(=O)C1 39136829 571903570 /nfs/dbraw/zinc/90/35/70/571903570.db2.gz DLFJXQQHTNEUJP-ZCFIWIBFSA-N 0 0 171.196 0.664 10 0 ACAERN NC(=O)c1ccc(Cl)[n+]([O-])c1 687728067 571903634 /nfs/dbraw/zinc/90/36/34/571903634.db2.gz GIVFNQLQYRUDCL-UHFFFAOYSA-N 0 0 172.571 0.072 10 0 ACAERN CC[C@](C)(F)[C@H](N)C(=O)OC 39136172 571903635 /nfs/dbraw/zinc/90/36/35/571903635.db2.gz CNQSTIWYHIXGGI-VDTYLAMSSA-N 0 0 163.192 0.625 10 0 ACAERN C[C@H](O)CCC1(O)CC1 39147382 571903965 /nfs/dbraw/zinc/90/39/65/571903965.db2.gz IGFXQHJUVQKMQK-LURJTMIESA-N 0 0 130.187 0.672 10 0 ACAERN COCCOc1ncccc1C=O 234718286 571903689 /nfs/dbraw/zinc/90/36/89/571903689.db2.gz BQIONUPHCYRLQU-UHFFFAOYSA-N 0 0 181.191 0.919 10 0 ACAERN CC(C)C(=O)N1CCOC1=S 39139133 571903696 /nfs/dbraw/zinc/90/36/96/571903696.db2.gz LWWHXJUPMFYMET-UHFFFAOYSA-N 0 0 173.237 0.786 10 0 ACAERN CNC(=O)n1cc(OC)cn1 39140734 571903712 /nfs/dbraw/zinc/90/37/12/571903712.db2.gz OCJDFIOPRYPCIX-UHFFFAOYSA-N 0 0 155.157 0.079 10 0 ACAERN C[C@@H]1CCC2(OCCO2)[C@H](O)C1 39147808 571903737 /nfs/dbraw/zinc/90/37/37/571903737.db2.gz KHQWQORWRAXOBY-HTQZYQBOSA-N 0 0 172.224 0.910 10 0 ACAERN COC1CC(NCc2ncccn2)C1 234706939 571903832 /nfs/dbraw/zinc/90/38/32/571903832.db2.gz AYXJFYHLVWHARK-UHFFFAOYSA-N 0 0 193.250 0.744 10 0 ACAERN COC(=O)N1CC[C@H](C)C(=O)C1 39136830 571903838 /nfs/dbraw/zinc/90/38/38/571903838.db2.gz DLFJXQQHTNEUJP-LURJTMIESA-N 0 0 171.196 0.664 10 0 ACAERN CCS(=O)(=O)c1c[nH]c(C)n1 39147857 571903853 /nfs/dbraw/zinc/90/38/53/571903853.db2.gz BSUPAJYKLUZAMI-UHFFFAOYSA-N 0 0 174.225 0.512 10 0 ACAERN COC(=O)CC1=C(C)[C@@H](O)[C@H](C)O1 39148125 571903867 /nfs/dbraw/zinc/90/38/67/571903867.db2.gz DXJIPEQTMGCJJR-IMTBSYHQSA-N 0 0 186.207 0.603 10 0 ACAERN CNC(=O)n1cnc(C)c1C 39140709 571903891 /nfs/dbraw/zinc/90/38/91/571903891.db2.gz ZWPHHUZPDZMBOX-UHFFFAOYSA-N 0 0 153.185 0.687 10 0 ACAERN COC1CC(NCc2nc[nH]n2)C1 234707210 571903905 /nfs/dbraw/zinc/90/39/05/571903905.db2.gz RNGWPLXTDXAUBI-UHFFFAOYSA-N 0 0 182.227 0.072 10 0 ACAERN C1=CC(N2CCOCC2)C=C1 39136709 571903928 /nfs/dbraw/zinc/90/39/28/571903928.db2.gz VERAYOZKUOOWLX-UHFFFAOYSA-N 0 0 151.209 0.813 10 0 ACAERN CCNc1ccc(OCC)n[n+]1[O-] 687728039 571903930 /nfs/dbraw/zinc/90/39/30/571903930.db2.gz RKXGFVNHXGVGCD-UHFFFAOYSA-N 0 0 183.211 0.546 10 0 ACAERN Cc1n[nH]c2nc(N)sc(=O)c12 39148000 571903935 /nfs/dbraw/zinc/90/39/35/571903935.db2.gz VQQWUZQNLQLHFC-UHFFFAOYSA-N 0 0 182.208 0.270 10 0 ACAERN COC1CC(NCc2noc(C)n2)C1 234707325 571903950 /nfs/dbraw/zinc/90/39/50/571903950.db2.gz VHADNSGPJNXIPC-UHFFFAOYSA-N 0 0 197.238 0.645 10 0 ACAERN O=C1CC[C@@]2(CCCC[C@@H]2O)O1 39147744 571904014 /nfs/dbraw/zinc/90/40/14/571904014.db2.gz ZJJYIJKAEWVWFD-IONNQARKSA-N 0 0 170.208 0.997 10 0 ACAERN COC[C@H](O)c1ccc(OC)nn1 234711486 571904017 /nfs/dbraw/zinc/90/40/17/571904017.db2.gz DNSFYXPAWQVHNZ-ZETCQYMHSA-N 0 0 184.195 0.165 10 0 ACAERN N=C(Cc1ccccc1)C(N)=O 39136170 571904019 /nfs/dbraw/zinc/90/40/19/571904019.db2.gz DWKYISPWUXATRB-UHFFFAOYSA-N 0 0 162.192 0.734 10 0 ACAERN CCOCNc1nncs1 39140572 571904025 /nfs/dbraw/zinc/90/40/25/571904025.db2.gz PBZQJTUHJHITIP-UHFFFAOYSA-N 0 0 159.214 0.944 10 0 ACAERN CCNc1ccc(Cl)n[n+]1[O-] 687728051 571904053 /nfs/dbraw/zinc/90/40/53/571904053.db2.gz YPISXXHFPNMZPY-UHFFFAOYSA-N 0 0 173.603 0.800 10 0 ACAERN C[C@H]1O[C@@H](O)C[C@]2(C)OC(=O)O[C@H]12 39148193 571905178 /nfs/dbraw/zinc/90/51/78/571905178.db2.gz IVLVAUSWSSWHMR-UNGCPHIMSA-N 0 0 188.179 0.408 10 0 ACAERN O=c1nc(O)nc(-c2ccccc2)o1 39140520 571904071 /nfs/dbraw/zinc/90/40/71/571904071.db2.gz CZLSHSVOTZSUFF-UHFFFAOYSA-N 0 0 190.158 0.390 10 0 ACAERN CCC(=O)N1CC=CS1(=O)=O 39138852 571904098 /nfs/dbraw/zinc/90/40/98/571904098.db2.gz XITYHHNUGAKXLR-UHFFFAOYSA-N 0 0 175.209 0.082 10 0 ACAERN COC(=O)N=C1NCCCN1C 39139309 571904107 /nfs/dbraw/zinc/90/41/07/571904107.db2.gz LHTVQEHMVCJAES-UHFFFAOYSA-N 0 0 171.200 0.034 10 0 ACAERN O=C1NC(=O)O[C@H](C(F)(F)F)N1 39140523 571904198 /nfs/dbraw/zinc/90/41/98/571904198.db2.gz NJGNOVXRMLZTSC-PVQJCKRUSA-N 0 0 184.073 0.529 10 0 ACAERN N[C@H]1C(=O)c2ccccc2[C@H]1O 39136056 571904223 /nfs/dbraw/zinc/90/42/23/571904223.db2.gz HDPISUYABRSFHG-HTQZYQBOSA-N 0 0 163.176 0.244 10 0 ACAERN CNc1ccc(N)c2c[n+]([O-])ncc12 687728065 571904226 /nfs/dbraw/zinc/90/42/26/571904226.db2.gz FZCCSONYVUALTF-UHFFFAOYSA-N 0 0 191.214 0.706 10 0 ACAERN C[C@H](O)c1cccc(=O)n1C 39069995 571904256 /nfs/dbraw/zinc/90/42/56/571904256.db2.gz OETALBJOSJSDCS-LURJTMIESA-N 0 0 153.181 0.439 10 0 ACAERN C[C@@H](C(=O)Cc1nnn(C)n1)C1CC1 235427858 571904358 /nfs/dbraw/zinc/90/43/58/571904358.db2.gz ZRDKCUZIAFIVMQ-ZCFIWIBFSA-N 0 0 194.238 0.368 10 0 ACAERN CCN1CCN(C(=O)OC)C1=O 39139001 571904377 /nfs/dbraw/zinc/90/43/77/571904377.db2.gz VUHLRBUGWJBLQO-UHFFFAOYSA-N 0 0 172.184 0.510 10 0 ACAERN CNC(=O)n1cc(C)nc1C 39140711 571904391 /nfs/dbraw/zinc/90/43/91/571904391.db2.gz FQACCMCNZUWUEH-UHFFFAOYSA-N 0 0 153.185 0.687 10 0 ACAERN CCn1nncc1SCCCO 300764462 571904426 /nfs/dbraw/zinc/90/44/26/571904426.db2.gz NTWONGLEMIWLNB-UHFFFAOYSA-N 0 0 187.268 0.773 10 0 ACAERN COC(=O)[C@H]1[C@@H]2C[C@@H]2CN1C 39115601 571904442 /nfs/dbraw/zinc/90/44/42/571904442.db2.gz VGNIRCBFKHGPOD-FSDSQADBSA-N 0 0 155.197 0.110 10 0 ACAERN CCNc1ccc(OCC)[n+]([O-])n1 687728023 571904446 /nfs/dbraw/zinc/90/44/46/571904446.db2.gz HZGDORDSXYZNDS-UHFFFAOYSA-N 0 0 183.211 0.546 10 0 ACAERN COC[C@H](NN)c1cnc(C)s1 234711813 571904471 /nfs/dbraw/zinc/90/44/71/571904471.db2.gz GTWAOKFTHAJHTQ-LURJTMIESA-N 0 0 187.268 0.602 10 0 ACAERN CCC(=O)[C@@H](C)SCC(N)=O 300766617 571904491 /nfs/dbraw/zinc/90/44/91/571904491.db2.gz OVJBCKYXORTYEP-RXMQYKEDSA-N 0 0 175.253 0.573 10 0 ACAERN Cc1c(-c2ccnn2C)nc[nH]c1=O 687880144 571904504 /nfs/dbraw/zinc/90/45/04/571904504.db2.gz XBTMYUOUXWMPIF-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN COC[C@H](NN)[C@@H](C)CSC 300766632 571904525 /nfs/dbraw/zinc/90/45/25/571904525.db2.gz OVSDSWPSNWONQY-BQBZGAKWSA-N 0 0 178.301 0.464 10 0 ACAERN Cc1cc(C(N)=S)cc(C)[n+]1[O-] 687728740 571904550 /nfs/dbraw/zinc/90/45/50/571904550.db2.gz ZRBSJVAZAMIUQQ-UHFFFAOYSA-N 0 0 182.248 0.571 10 0 ACAERN Cc1ccc2c(=O)c(=O)c(=O)c2c1 39168436 571904590 /nfs/dbraw/zinc/90/45/90/571904590.db2.gz BJDXFTPOJVPRMP-UHFFFAOYSA-N 0 0 174.155 0.104 10 0 ACAERN CNc1ccc(N)c2[n-][n+](=O)ccc12 687728079 571904613 /nfs/dbraw/zinc/90/46/13/571904613.db2.gz OJWYBMAILBAZPF-UHFFFAOYSA-N 0 0 191.214 0.706 10 0 ACAERN COC[C@@H](NN)[C@@H](C)CSC 300766634 571904632 /nfs/dbraw/zinc/90/46/32/571904632.db2.gz OVSDSWPSNWONQY-NKWVEPMBSA-N 0 0 178.301 0.464 10 0 ACAERN C[C@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)[C@H](O)C[C@@H]21 39169030 571904724 /nfs/dbraw/zinc/90/47/24/571904724.db2.gz SLZRFMJABZHGLC-AVEBAXABSA-N 0 0 198.218 0.086 10 0 ACAERN C[C@H](CCO)C[NH2+]C/C=C/C(=O)[O-] 235425340 571904725 /nfs/dbraw/zinc/90/47/25/571904725.db2.gz JYUCJLFXXVWRSS-UFUPEUMYSA-N 0 0 187.239 0.235 10 0 ACAERN CNc1nc(CO)ccc1C 39184659 571904728 /nfs/dbraw/zinc/90/47/28/571904728.db2.gz LPOVOTDJRLUTCA-UHFFFAOYSA-N 0 0 152.197 0.924 10 0 ACAERN [NH3+]C1(P(=O)([O-])[O-])CCC1 39184647 571904732 /nfs/dbraw/zinc/90/47/32/571904732.db2.gz FOYWTEOGAUOWLD-UHFFFAOYSA-N 0 0 151.102 0.003 10 0 ACAERN O=C1N[C@H]2C=C(C(F)(F)F)[C@H]2N1 39168491 571904739 /nfs/dbraw/zinc/90/47/39/571904739.db2.gz PDBURAKXNQYHII-IUYQGCFVSA-N 0 0 178.113 0.539 10 0 ACAERN COc1ccc2c(c1)C(=O)C[C@H](O)O2 39168910 571904741 /nfs/dbraw/zinc/90/47/41/571904741.db2.gz JNNXXDCVBUDXMK-SNVBAGLBSA-N 0 0 194.186 0.979 10 0 ACAERN C[C@H](O)COP=O 39184528 571904753 /nfs/dbraw/zinc/90/47/53/571904753.db2.gz CJROPWOJIRJNHI-VKHMYHEASA-N 0 0 122.060 0.591 10 0 ACAERN CC[C@H](O)[C@@H]1CCC(=O)O1 39168078 571904756 /nfs/dbraw/zinc/90/47/56/571904756.db2.gz CVYLTFJOZLOVLX-WDSKDSINSA-N 0 0 144.170 0.463 10 0 ACAERN O=C1CC[C@H](O)N1CCc1ccoc1 39148458 571904758 /nfs/dbraw/zinc/90/47/58/571904758.db2.gz GFXKVOUODFGYCN-VIFPVBQESA-N 0 0 195.218 0.763 10 0 ACAERN OCCCCC1(O)CC1 39168001 571905239 /nfs/dbraw/zinc/90/52/39/571905239.db2.gz HCCOLDVVFDLZCI-UHFFFAOYSA-N 0 0 130.187 0.674 10 0 ACAERN CN(C)C(=O)Cc1ccccn1 39168235 571904792 /nfs/dbraw/zinc/90/47/92/571904792.db2.gz GQBNQFNXFRMYBJ-UHFFFAOYSA-N 0 0 164.208 0.712 10 0 ACAERN Nc1nnc(N)n1Cc1ccccc1 39168796 571904794 /nfs/dbraw/zinc/90/47/94/571904794.db2.gz LBAXCFTZAGKZHV-UHFFFAOYSA-N 0 0 189.222 0.491 10 0 ACAERN O=C1N[C@H]2C(C(F)(F)F)=C[C@H]2N1 39168490 571904797 /nfs/dbraw/zinc/90/47/97/571904797.db2.gz PDBURAKXNQYHII-DMTCNVIQSA-N 0 0 178.113 0.539 10 0 ACAERN COC1CC(NCc2nnc(C)o2)C1 234707159 571904820 /nfs/dbraw/zinc/90/48/20/571904820.db2.gz FHAVYPSEWVEFAJ-UHFFFAOYSA-N 0 0 197.238 0.645 10 0 ACAERN CCn1cc(-c2cncc(=O)[nH]2)cn1 234265390 571904825 /nfs/dbraw/zinc/90/48/25/571904825.db2.gz POWDUEMNCPZFLK-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN Cc1c(CO)oc(CO)c1C 39184703 571904833 /nfs/dbraw/zinc/90/48/33/571904833.db2.gz HZRGCIRWQXXLJI-UHFFFAOYSA-N 0 0 156.181 0.881 10 0 ACAERN CC(C)N1C=C(C(N)=O)C[C@@H](C)C1=O 39168984 571904851 /nfs/dbraw/zinc/90/48/51/571904851.db2.gz UBLZWMWCEQOPAL-SSDOTTSWSA-N 0 0 196.250 0.632 10 0 ACAERN COC[C@H](Cn1cccc1C=O)OC 234710348 571904852 /nfs/dbraw/zinc/90/48/52/571904852.db2.gz HYPYZETYVBVFBL-JTQLQIEISA-N 0 0 197.234 0.962 10 0 ACAERN CCO[C@@H](C)Cn1cnc(CO)c1 300769098 571904930 /nfs/dbraw/zinc/90/49/30/571904930.db2.gz ZBKGKDXQZWSZNZ-QMMMGPOBSA-N 0 0 184.239 0.800 10 0 ACAERN Cc1nc2nc[nH]c2[n+]([O-])c1C 687728369 571904952 /nfs/dbraw/zinc/90/49/52/571904952.db2.gz LXRNIYWCXQPNGY-UHFFFAOYSA-N 0 0 164.168 0.208 10 0 ACAERN OC/C=C/C/C=C/CO 39167985 571905000 /nfs/dbraw/zinc/90/50/00/571905000.db2.gz KSYQBTXGIHEAIA-ZUVMSYQZSA-N 0 0 128.171 0.474 10 0 ACAERN COC[C@H](O)CSc1ncc[nH]1 234706403 571905023 /nfs/dbraw/zinc/90/50/23/571905023.db2.gz YEQSLGOFGFPDDK-LURJTMIESA-N 0 0 188.252 0.509 10 0 ACAERN O=CNCCNc1ccccc1 39168236 571905027 /nfs/dbraw/zinc/90/50/27/571905027.db2.gz RQUOVBMKYXZTBQ-UHFFFAOYSA-N 0 0 164.208 0.845 10 0 ACAERN COC1CC(NCc2nc(C)no2)C1 234706607 571905029 /nfs/dbraw/zinc/90/50/29/571905029.db2.gz TYHGKLAZZDYQEX-UHFFFAOYSA-N 0 0 197.238 0.645 10 0 ACAERN COC[C@H](NN)C1=CCCCC1 234708723 571905060 /nfs/dbraw/zinc/90/50/60/571905060.db2.gz CIJFXISSEZGQTC-VIFPVBQESA-N 0 0 170.256 0.965 10 0 ACAERN C[C@@H]1CCn2c(ncc(N)c2=O)C1 39168532 571905061 /nfs/dbraw/zinc/90/50/61/571905061.db2.gz NARRNGUSNFGPQD-ZCFIWIBFSA-N 0 0 179.223 0.408 10 0 ACAERN COC(=O)[C@@H](N)c1ccc(N)cc1 39168542 571905072 /nfs/dbraw/zinc/90/50/72/571905072.db2.gz RRHXAIZLBNWCSE-QMMMGPOBSA-N 0 0 180.207 0.442 10 0 ACAERN CC(C)=CC(=O)N(C)CCCO 300767940 571905075 /nfs/dbraw/zinc/90/50/75/571905075.db2.gz PDZAHXFTZLONMD-UHFFFAOYSA-N 0 0 171.240 0.793 10 0 ACAERN O=C([O-])c1c[nH][n+](=O)c2ccccc12 687728408 571905081 /nfs/dbraw/zinc/90/50/81/571905081.db2.gz KKYVKANXXXVHBX-UHFFFAOYSA-O 0 0 191.166 0.781 10 0 ACAERN CC(C)N1C=C(C(N)=O)C[C@H](C)C1=O 39168985 571905092 /nfs/dbraw/zinc/90/50/92/571905092.db2.gz UBLZWMWCEQOPAL-ZETCQYMHSA-N 0 0 196.250 0.632 10 0 ACAERN COCCCC[NH2+]C/C=C/C(=O)[O-] 234715838 571905102 /nfs/dbraw/zinc/90/51/02/571905102.db2.gz PRKDVDLSAXTCEU-SNAWJCMRSA-N 0 0 187.239 0.643 10 0 ACAERN COC[C@H](C)CNCc1noc(C)n1 234706826 571905137 /nfs/dbraw/zinc/90/51/37/571905137.db2.gz UZIUYKAOHNXBFD-SSDOTTSWSA-N 0 0 199.254 0.750 10 0 ACAERN Cn1ccc2c1C(=O)CCNC2=O 39168498 571905192 /nfs/dbraw/zinc/90/51/92/571905192.db2.gz JGAUQTYWXRCJCH-UHFFFAOYSA-N 0 0 178.191 0.341 10 0 ACAERN O=C1CC[C@@H](O)N1CCc1ccoc1 39148457 571905150 /nfs/dbraw/zinc/90/51/50/571905150.db2.gz GFXKVOUODFGYCN-SECBINFHSA-N 0 0 195.218 0.763 10 0 ACAERN COc1ccc(C=O)cc1C(N)=O 39168523 571905152 /nfs/dbraw/zinc/90/51/52/571905152.db2.gz ZRROFQMEXRNWIB-UHFFFAOYSA-N 0 0 179.175 0.607 10 0 ACAERN C/C=C\C[C@@H](C)[C@H](O)[C@@H]([NH3+])C(=O)[O-] 687728851 571905218 /nfs/dbraw/zinc/90/52/18/571905218.db2.gz RPALEGQGCGCFCX-KHBUZFMXSA-N 0 0 187.239 0.362 10 0 ACAERN Cc1nnc(N(C)CCCO)s1 300768627 571905293 /nfs/dbraw/zinc/90/52/93/571905293.db2.gz PKYLERIKAWXWTR-UHFFFAOYSA-N 0 0 187.268 0.665 10 0 ACAERN COC[C@H](O)CSc1ncco1 234706483 571905297 /nfs/dbraw/zinc/90/52/97/571905297.db2.gz ZNQGSYBXKJMCHI-LURJTMIESA-N 0 0 189.236 0.774 10 0 ACAERN O=C1N[C@H](c2ccco2)C[C@H]1O 39168293 571905319 /nfs/dbraw/zinc/90/53/19/571905319.db2.gz JJGTWTCINAUPQZ-NTSWFWBYSA-N 0 0 167.164 0.202 10 0 ACAERN CCn1nncc1C(=O)CSC 300768058 571905339 /nfs/dbraw/zinc/90/53/39/571905339.db2.gz PGWIELSITDXOCQ-UHFFFAOYSA-N 0 0 185.252 0.844 10 0 ACAERN COC[C@H](NN)c1ccnc(C)c1 234711511 571905378 /nfs/dbraw/zinc/90/53/78/571905378.db2.gz KRYNPRCRCWFMSA-VIFPVBQESA-N 0 0 181.239 0.541 10 0 ACAERN COC[C@H](O)[C@@H](O)C1CCCCC1 234709248 571905396 /nfs/dbraw/zinc/90/53/96/571905396.db2.gz AHFJGQQUAHLKIT-UWVGGRQHSA-N 0 0 188.267 0.935 10 0 ACAERN O=C1CCCC(=O)N1c1cc[nH]n1 147977834 571905411 /nfs/dbraw/zinc/90/54/11/571905411.db2.gz UALDOXZFLQVPQD-UHFFFAOYSA-N 0 0 179.179 0.453 10 0 ACAERN C/C(=C/c1ncc([N+](=O)[O-])n1C)CO 8650095 571905412 /nfs/dbraw/zinc/90/54/12/571905412.db2.gz ATCUEHGMEJCGOJ-UTCJRWHESA-N 0 0 197.194 0.724 10 0 ACAERN N#CN[N+](=O)c1cccc(C(=O)[O-])c1 687728850 571905485 /nfs/dbraw/zinc/90/54/85/571905485.db2.gz MDQYFLZVDGCFST-UHFFFAOYSA-O 0 0 192.154 0.781 10 0 ACAERN CC(=O)C[C@@H](C)Cc1nnn(C)n1 235435465 571905504 /nfs/dbraw/zinc/90/55/04/571905504.db2.gz JZQIDQOYRCIVMZ-ZCFIWIBFSA-N 0 0 182.227 0.368 10 0 ACAERN Nc1cc(-c2ccccc2)[n+]([O-])cn1 687728788 571905518 /nfs/dbraw/zinc/90/55/18/571905518.db2.gz VLQUMKCYNALXFS-UHFFFAOYSA-N 0 0 187.202 0.964 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)[NH2+]C/C=C/C(=O)[O-] 235435455 571905536 /nfs/dbraw/zinc/90/55/36/571905536.db2.gz XPDJUQTYVVCKHP-KVCPUQMLSA-N 0 0 199.250 0.784 10 0 ACAERN CCCn1cnc2c1N=CNCC2=O 39148360 571905546 /nfs/dbraw/zinc/90/55/46/571905546.db2.gz NZPSGSUMMPSLDJ-UHFFFAOYSA-N 0 0 192.222 0.930 10 0 ACAERN CCn1ncc(OC)c(Cl)c1=O 39148242 571905578 /nfs/dbraw/zinc/90/55/78/571905578.db2.gz RQYPRFFOKUKUCO-UHFFFAOYSA-N 0 0 188.614 0.925 10 0 ACAERN CNC(=O)CS[C@@H](C)CC(C)=O 300769293 571905599 /nfs/dbraw/zinc/90/55/99/571905599.db2.gz POSYUGAHQCMKKU-ZETCQYMHSA-N 0 0 189.280 0.833 10 0 ACAERN COC[C@H](NN)c1ncccc1OC 234711974 571905614 /nfs/dbraw/zinc/90/56/14/571905614.db2.gz XPSMLNHNLFAHCA-ZETCQYMHSA-N 0 0 197.238 0.241 10 0 ACAERN C[C@@H]1CCCC(=O)[C@]1(O)CO 39168181 571905620 /nfs/dbraw/zinc/90/56/20/571905620.db2.gz BXACONZYZPVGIF-SVRRBLITSA-N 0 0 158.197 0.099 10 0 ACAERN COC[C@H](O)CS[C@H](C)[C@@H](C)O 234705989 571905636 /nfs/dbraw/zinc/90/56/36/571905636.db2.gz MEAGTLKRKOZEMJ-PRJMDXOYSA-N 0 0 194.296 0.496 10 0 ACAERN COC(=O)C1=C(C)C[C@@H]2CC(=O)N12 39116591 571905655 /nfs/dbraw/zinc/90/56/55/571905655.db2.gz SDDJFQJOAGRCMQ-ZCFIWIBFSA-N 0 0 181.191 0.438 10 0 ACAERN COCOc1c(N)cccc1C(N)=O 234707198 571905660 /nfs/dbraw/zinc/90/56/60/571905660.db2.gz DRXHJFARNMPYFY-UHFFFAOYSA-N 0 0 196.206 0.350 10 0 ACAERN COC[C@H](O)[C@H](O)c1ccccc1 234709820 571905678 /nfs/dbraw/zinc/90/56/78/571905678.db2.gz HYJIEWSGZDPSCX-VHSXEESVSA-N 0 0 182.219 0.727 10 0 ACAERN Nc1nnc(-c2ccc[n+]([O-])c2)s1 687728429 571905713 /nfs/dbraw/zinc/90/57/13/571905713.db2.gz BDOPCVXAZQQHTI-UHFFFAOYSA-N 0 0 194.219 0.421 10 0 ACAERN NC(=O)C12C3C4C1C1C2C3C41Cl 39185123 571906980 /nfs/dbraw/zinc/90/69/80/571906980.db2.gz YQSAKOQVCFQKEX-UHFFFAOYSA-N 0 0 181.622 0.201 10 0 ACAERN CCOc1noc(C(=O)NC)c1C 39168645 571905752 /nfs/dbraw/zinc/90/57/52/571905752.db2.gz AKUUBECTDDTNON-UHFFFAOYSA-N 0 0 184.195 0.741 10 0 ACAERN COC(=O)[C@H](N)c1ccc(N)cc1 39168541 571905819 /nfs/dbraw/zinc/90/58/19/571905819.db2.gz RRHXAIZLBNWCSE-MRVPVSSYSA-N 0 0 180.207 0.442 10 0 ACAERN C[C@@H](O)COP=O 39184529 571905852 /nfs/dbraw/zinc/90/58/52/571905852.db2.gz CJROPWOJIRJNHI-GSVOUGTGSA-N 0 0 122.060 0.591 10 0 ACAERN CCO[C@H](C)Cn1cnc(CO)c1 300769097 571905885 /nfs/dbraw/zinc/90/58/85/571905885.db2.gz ZBKGKDXQZWSZNZ-MRVPVSSYSA-N 0 0 184.239 0.800 10 0 ACAERN Cc1cnnc(N(C)CCO)c1 234266527 571905920 /nfs/dbraw/zinc/90/59/20/571905920.db2.gz RWQJTBODTKBAMA-UHFFFAOYSA-N 0 0 167.212 0.214 10 0 ACAERN O=C1C[C@H]2[C@@H]3O[C@@H]3[C@@H]3O[C@@H]3C[C@@H]12 39168268 571905963 /nfs/dbraw/zinc/90/59/63/571905963.db2.gz ABLDSIXZBDXYAF-DTZILCLSSA-N 0 0 166.176 0.130 10 0 ACAERN COC[C@H]([NH2+][C@@H](C)C1CC1)C(=O)[O-] 234717519 571905980 /nfs/dbraw/zinc/90/59/80/571905980.db2.gz HMJCHXOJCGWZIN-XPUUQOCRSA-N 0 0 187.239 0.474 10 0 ACAERN COC(=O)[C@@H](O)c1ccnn1C(C)C 300767178 571905984 /nfs/dbraw/zinc/90/59/84/571905984.db2.gz OYOCIJQEOCIGJT-QMMMGPOBSA-N 0 0 198.222 0.670 10 0 ACAERN CCOC(=O)[C@@H]1[C@H]2[C@H](O)CS[C@@H]12 39168764 571906008 /nfs/dbraw/zinc/90/60/08/571906008.db2.gz ZOFMWONIDXBIJK-DBRKOABJSA-N 0 0 188.248 0.272 10 0 ACAERN CC(C)N1C=C(C(N)=O)[C@@H](C)CC1=O 39149017 571906024 /nfs/dbraw/zinc/90/60/24/571906024.db2.gz ONDRWRHLTZAMGZ-ZETCQYMHSA-N 0 0 196.250 0.632 10 0 ACAERN CC(=O)C[C@@H](C)Cc1cn(C)nn1 235435406 571906025 /nfs/dbraw/zinc/90/60/25/571906025.db2.gz HDOGEQWKWAAZDX-SSDOTTSWSA-N 0 0 181.239 0.973 10 0 ACAERN OC[C@H]1CCC=CCO1 39167988 571906029 /nfs/dbraw/zinc/90/60/29/571906029.db2.gz ZPRHUTJEEZOEGX-SSDOTTSWSA-N 0 0 128.171 0.714 10 0 ACAERN COc1ccc2c(c1)C(=O)C[C@@H](O)O2 39168911 571906050 /nfs/dbraw/zinc/90/60/50/571906050.db2.gz JNNXXDCVBUDXMK-JTQLQIEISA-N 0 0 194.186 0.979 10 0 ACAERN NC(=O)c1cc2cc[nH]c2cc1N 39168462 571906057 /nfs/dbraw/zinc/90/60/57/571906057.db2.gz PKHICHKLBIWOKG-UHFFFAOYSA-N 0 0 175.191 0.849 10 0 ACAERN OCCn1cnnc1-c1ccccc1 39168795 571906098 /nfs/dbraw/zinc/90/60/98/571906098.db2.gz FESSSEVNOAOOJA-UHFFFAOYSA-N 0 0 189.218 0.937 10 0 ACAERN C[C@H]1CCn2c(ncc(N)c2=O)C1 39168533 571906144 /nfs/dbraw/zinc/90/61/44/571906144.db2.gz NARRNGUSNFGPQD-LURJTMIESA-N 0 0 179.223 0.408 10 0 ACAERN CCOC(=O)/C=C(\Cl)CO 39184811 571906153 /nfs/dbraw/zinc/90/61/53/571906153.db2.gz QWDYRAHIIGPQQG-HYXAFXHYSA-N 0 0 164.588 0.665 10 0 ACAERN CC(C)N1C=C(C(N)=O)[C@H](C)CC1=O 39149016 571906205 /nfs/dbraw/zinc/90/62/05/571906205.db2.gz ONDRWRHLTZAMGZ-SSDOTTSWSA-N 0 0 196.250 0.632 10 0 ACAERN Cc1nc2ncccc2c(N)[n+]1[O-] 687728798 571906370 /nfs/dbraw/zinc/90/63/70/571906370.db2.gz ZZCJBNFVGUGYEJ-UHFFFAOYSA-N 0 0 176.179 0.154 10 0 ACAERN CCCn1nncc1N(C)CCCO 300768188 571906269 /nfs/dbraw/zinc/90/62/69/571906269.db2.gz CDXPSWHBLRKFSH-UHFFFAOYSA-N 0 0 198.270 0.507 10 0 ACAERN O=C1CC[C@@H]2COCC[C@]12O 39168147 571906270 /nfs/dbraw/zinc/90/62/70/571906270.db2.gz OVTAXLKLJAZEJM-HTRCEHHLSA-N 0 0 156.181 0.117 10 0 ACAERN CCC(CC)COC(=O)CON 300774236 571906373 /nfs/dbraw/zinc/90/63/73/571906373.db2.gz RREXRKJDGJBNFM-UHFFFAOYSA-N 0 0 175.228 0.856 10 0 ACAERN COC(=O)c1coc(=O)[nH]1 39168073 571906284 /nfs/dbraw/zinc/90/62/84/571906284.db2.gz PPZSBDRRJQQMLL-UHFFFAOYSA-N 0 0 143.098 0.167 10 0 ACAERN O[C@H]1C=CC=C2CC[C@@]21O 39184581 571906290 /nfs/dbraw/zinc/90/62/90/571906290.db2.gz RKYYTQATMAEFLY-JGVFFNPUSA-N 0 0 138.166 0.368 10 0 ACAERN N=C1c2ccccc2NCN1O 687728362 571906512 /nfs/dbraw/zinc/90/65/12/571906512.db2.gz JMHFYQWHXBVJPE-UHFFFAOYSA-N 0 0 163.180 0.285 10 0 ACAERN OCc1cn(CCc2c[nH]cn2)cn1 300767893 571906518 /nfs/dbraw/zinc/90/65/18/571906518.db2.gz YTKCYSOVFSRHKC-UHFFFAOYSA-N 0 0 192.222 0.341 10 0 ACAERN [O-][n+]1c2ccccc2nc2nc[nH]c21 687728381 571906574 /nfs/dbraw/zinc/90/65/74/571906574.db2.gz VYDJWLQLQLOACE-UHFFFAOYSA-N 0 0 186.174 0.745 10 0 ACAERN CCCOC(=O)[C@@]12C[C@@H]1CCN2 39115929 571906591 /nfs/dbraw/zinc/90/65/91/571906591.db2.gz IUPCFQVSEGJTLG-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN COCCCc1ncc(N)c(=O)[nH]1 300767470 571906598 /nfs/dbraw/zinc/90/65/98/571906598.db2.gz YQTILJCAPUYJKA-UHFFFAOYSA-N 0 0 183.211 0.343 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)[C@H](O)CO2 39189130 571906601 /nfs/dbraw/zinc/90/66/01/571906601.db2.gz 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571906912 /nfs/dbraw/zinc/90/69/12/571906912.db2.gz PTEUUHHKDWZWQL-UHFFFAOYSA-N 0 0 139.158 0.711 10 0 ACAERN O[C@H]1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2[C@@H]2OC[C@H]1O2 39185519 571906917 /nfs/dbraw/zinc/90/69/17/571906917.db2.gz WTPQYZMXILTNDK-NHTXCARXSA-N 0 0 194.230 0.541 10 0 ACAERN CC(C)OC(=O)/C=C/[C@H](O)[C@@H](C)O 217653226 571907496 /nfs/dbraw/zinc/90/74/96/571907496.db2.gz QUXYBQOLNHNDLY-VWFQECGMSA-N 0 0 188.223 0.236 10 0 ACAERN C[C@H]1OC[C@@H](CCO)O1 39189537 571906972 /nfs/dbraw/zinc/90/69/72/571906972.db2.gz RHKSBJWSZZXNDB-NTSWFWBYSA-N 0 0 132.159 0.130 10 0 ACAERN CO[C@]1(C)NC(=O)C=C1C 39188963 571906975 /nfs/dbraw/zinc/90/69/75/571906975.db2.gz GZQBGJRGSKGTDD-ZETCQYMHSA-N 0 0 141.170 0.425 10 0 ACAERN NC(=S)c1[nH]cnc1Cl 39188604 571906988 /nfs/dbraw/zinc/90/69/88/571906988.db2.gz YPFMCCTUENDKRK-UHFFFAOYSA-N 0 0 161.617 0.697 10 0 ACAERN COC[C@]1(OC)C=C(C)C(=O)N1 39188966 571906992 /nfs/dbraw/zinc/90/69/92/571906992.db2.gz SRDHKNZMKRQYAA-MRVPVSSYSA-N 0 0 171.196 0.052 10 0 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/nfs/dbraw/zinc/90/77/48/571907748.db2.gz IPNCCSOWAWOQAL-GFCCVEGCSA-N 0 0 183.232 0.523 10 0 ACAERN Cc1ccc[n+]([O-])c1NCCCO 687728511 571907800 /nfs/dbraw/zinc/90/78/00/571907800.db2.gz ZDGLPRUFXAPXMN-UHFFFAOYSA-N 0 0 182.223 0.423 10 0 ACAERN Cn1cc(N)c(N)nc1=S 39192580 571907802 /nfs/dbraw/zinc/90/78/02/571907802.db2.gz NPMDQBCJUNVXGZ-UHFFFAOYSA-N 0 0 156.214 0.314 10 0 ACAERN CO[C@@H](C)C[C@@H](O)Cc1cn(C)nn1 234727329 571907821 /nfs/dbraw/zinc/90/78/21/571907821.db2.gz QMLDZCDEFKZNEU-IONNQARKSA-N 0 0 199.254 0.144 10 0 ACAERN O=C1CN(c2ccccc2O)C(=O)N1 39185447 571907822 /nfs/dbraw/zinc/90/78/22/571907822.db2.gz GXWGPKPOFOPWAE-UHFFFAOYSA-N 0 0 192.174 0.448 10 0 ACAERN C[C@H](O)/C=C1\CCCS(=O)(=O)C1 379324898 571907826 /nfs/dbraw/zinc/90/78/26/571907826.db2.gz XZYKJZIGVOILQN-QAZRXNLGSA-N 0 0 190.264 0.502 10 0 ACAERN Cc1nc(N(C)CCCO)cc(=O)[nH]1 300765804 571907832 /nfs/dbraw/zinc/90/78/32/571907832.db2.gz BQPDUXSUICJNHH-UHFFFAOYSA-N 0 0 197.238 0.309 10 0 ACAERN CC(=O)[C@]1(C)O[C@@H]1C 39188595 571907837 /nfs/dbraw/zinc/90/78/37/571907837.db2.gz RZTHFMYLFRPNKG-RITPCOANSA-N 0 0 114.144 0.753 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)[C@@H](O)CO2 39189131 571907871 /nfs/dbraw/zinc/90/78/71/571907871.db2.gz BGWLVMUFNDQYHS-YFKPBYRVSA-N 0 0 167.164 0.109 10 0 ACAERN CCOC(=O)c1onc(N)c1NC 39185224 571907874 /nfs/dbraw/zinc/90/78/74/571907874.db2.gz MDKMQDXFAPFSNX-UHFFFAOYSA-N 0 0 185.183 0.475 10 0 ACAERN C[C@H](CNCC(F)F)n1cncn1 235444098 571907880 /nfs/dbraw/zinc/90/78/80/571907880.db2.gz NQEIZLOVFYPQBM-ZCFIWIBFSA-N 0 0 190.197 0.694 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+][C@H](C)CCO 235447432 571907893 /nfs/dbraw/zinc/90/78/93/571907893.db2.gz BPLZUNCONZCVCZ-WVXIBAHESA-N 0 0 187.239 0.378 10 0 ACAERN C[C@H]1C[C@H](O)[C@@H]([C@@H](C)CO)[C@@H]1CO 39185337 571907897 /nfs/dbraw/zinc/90/78/97/571907897.db2.gz WGDGLAHQNXDQAH-CIQUZCHMSA-N 0 0 188.267 0.240 10 0 ACAERN CC(C)OC(=O)/C=C\[C@@H](O)[C@@H](C)O 217653314 571907902 /nfs/dbraw/zinc/90/79/02/571907902.db2.gz QUXYBQOLNHNDLY-ILFIBXKGSA-N 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VVAJYWPIAFTQOC-UHFFFAOYSA-N 0 0 190.206 0.638 10 0 ACAERN CN(c1nnc(CN)o1)C1CC1 234266862 571908113 /nfs/dbraw/zinc/90/81/13/571908113.db2.gz NWMPMXVYYNUHDQ-UHFFFAOYSA-N 0 0 168.200 0.127 10 0 ACAERN OCC[C@H](CO)[C@H]1CCCS1 39188620 571908153 /nfs/dbraw/zinc/90/81/53/571908153.db2.gz CHBANALBMHYCTQ-HTQZYQBOSA-N 0 0 176.281 0.873 10 0 ACAERN CC(=O)NCc1ccccc1C(N)=O 39202027 571908158 /nfs/dbraw/zinc/90/81/58/571908158.db2.gz YYXQMKGAWZLEKJ-UHFFFAOYSA-N 0 0 192.218 0.422 10 0 ACAERN CC(=O)[C@@]1(C)O[C@H]1C 39188594 571908171 /nfs/dbraw/zinc/90/81/71/571908171.db2.gz RZTHFMYLFRPNKG-NTSWFWBYSA-N 0 0 114.144 0.753 10 0 ACAERN CCOCCC[C@H](O)[C@@H](O)CC 689387019 571908185 /nfs/dbraw/zinc/90/81/85/571908185.db2.gz ZZSMFOPKPNDYNO-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN CNc1nc2ccccc2c(=O)n1C 39192951 571908195 /nfs/dbraw/zinc/90/81/95/571908195.db2.gz URLMSKRDJRYJBG-UHFFFAOYSA-N 0 0 189.218 0.975 10 0 ACAERN NC(=O)c1ccsc1C=O 39200412 571908221 /nfs/dbraw/zinc/90/82/21/571908221.db2.gz DRFWJLUOTRCUAI-UHFFFAOYSA-N 0 0 155.178 0.660 10 0 ACAERN CC(=O)[C@@H]1Oc2ccccc2NC1=O 145395971 571908258 /nfs/dbraw/zinc/90/82/58/571908258.db2.gz NCUJUWYUULVPPO-VIFPVBQESA-N 0 0 191.186 0.975 10 0 ACAERN CCOc1cccc(N)c1C(N)=O 39193700 571908269 /nfs/dbraw/zinc/90/82/69/571908269.db2.gz DDSVLHMQRQQNHI-UHFFFAOYSA-N 0 0 180.207 0.766 10 0 ACAERN C/C(=C/C[NH2+][C@H](C)CCO)C(=O)[O-] 235446852 571908275 /nfs/dbraw/zinc/90/82/75/571908275.db2.gz IEAFVDYUHRWFDD-LSFDQVSLSA-N 0 0 187.239 0.378 10 0 ACAERN OCCn1cnnc1-c1ccncc1 39185396 571908310 /nfs/dbraw/zinc/90/83/10/571908310.db2.gz YLQIELWBSMOGMA-UHFFFAOYSA-N 0 0 190.206 0.332 10 0 ACAERN CCC[C@@]1(O)C[C@@H]2CC(=O)C[C@@H]2[C@H]1O 39185680 571908341 /nfs/dbraw/zinc/90/83/41/571908341.db2.gz KIDYYISXNJVRRI-CPOMMVLXSA-N 0 0 198.262 0.878 10 0 ACAERN Cn1cc2c(c1)C(=O)NCCC2=O 39185036 571908357 /nfs/dbraw/zinc/90/83/57/571908357.db2.gz INDBEBHTPTXJCE-UHFFFAOYSA-N 0 0 178.191 0.341 10 0 ACAERN Cc1cc[n+]([O-])c(CCO)c1C 39189028 571908359 /nfs/dbraw/zinc/90/83/59/571908359.db2.gz UTYAQSUDERDZLE-UHFFFAOYSA-N 0 0 167.208 0.472 10 0 ACAERN CCN1CCCOC1=O 39189259 571908374 /nfs/dbraw/zinc/90/83/74/571908374.db2.gz AQEKNNBYSQZCCM-UHFFFAOYSA-N 0 0 129.159 0.849 10 0 ACAERN CCOc1nc(N)nc2c1CCC2 39202450 571908395 /nfs/dbraw/zinc/90/83/95/571908395.db2.gz MANPIKJAQIEAFO-UHFFFAOYSA-N 0 0 179.223 0.946 10 0 ACAERN CCOC(=O)Nc1n[nH]nc1C 39201251 571908410 /nfs/dbraw/zinc/90/84/10/571908410.db2.gz VIYFASZYVFYIJB-UHFFFAOYSA-N 0 0 170.172 0.682 10 0 ACAERN C[C@@H](O)/C=C1\CCCS(=O)(=O)C1 379324897 571908428 /nfs/dbraw/zinc/90/84/28/571908428.db2.gz XZYKJZIGVOILQN-KBUNYLKBSA-N 0 0 190.264 0.502 10 0 ACAERN Cc1cc2occc2c(=O)n1CCO 39189136 571908440 /nfs/dbraw/zinc/90/84/40/571908440.db2.gz UDZNSQUNTWUASX-UHFFFAOYSA-N 0 0 193.202 0.895 10 0 ACAERN O=C1CC[C@@H]2CSCC[C@]12O 39184940 571908464 /nfs/dbraw/zinc/90/84/64/571908464.db2.gz WZCMUJWDKHFJRH-HTRCEHHLSA-N 0 0 172.249 0.834 10 0 ACAERN CN(N)c1ccc([N+](=O)[O-])cc1 39189573 571908517 /nfs/dbraw/zinc/90/85/17/571908517.db2.gz HYWXQFOMMUKUAV-UHFFFAOYSA-N 0 0 167.168 0.905 10 0 ACAERN NC(=O)c1[nH]c2ccccc2c1N 39184988 571908530 /nfs/dbraw/zinc/90/85/30/571908530.db2.gz RNVVLLOUNPIKGX-UHFFFAOYSA-N 0 0 175.191 0.849 10 0 ACAERN NC(=O)CCc1ncccc1O 39184826 571908537 /nfs/dbraw/zinc/90/85/37/571908537.db2.gz HMDQYWHTMKHBGY-UHFFFAOYSA-N 0 0 166.180 0.205 10 0 ACAERN COc1ncc(OC)n2ccnc12 39191623 571908548 /nfs/dbraw/zinc/90/85/48/571908548.db2.gz KVJATBBUJSOIQU-UHFFFAOYSA-N 0 0 179.179 0.747 10 0 ACAERN CNC(=O)c1ccc2nccn2n1 39185006 571908551 /nfs/dbraw/zinc/90/85/51/571908551.db2.gz AQAYCLVAMWVQPB-UHFFFAOYSA-N 0 0 176.179 0.089 10 0 ACAERN COC(C)(C)[C@@H](C)[NH2+]CC(=O)[O-] 300770079 571908573 /nfs/dbraw/zinc/90/85/73/571908573.db2.gz PYIWSFAZOIZWFR-ZCFIWIBFSA-N 0 0 175.228 0.474 10 0 ACAERN CC1(C)[C@@H](CO)[C@@]2(C)O[C@H]2C[C@H]1O 39185255 571908589 /nfs/dbraw/zinc/90/85/89/571908589.db2.gz GNKONWWFMIHBLI-BDNRQGISSA-N 0 0 186.251 0.543 10 0 ACAERN CSc1nc(C)nn1C 39191263 571908604 /nfs/dbraw/zinc/90/86/04/571908604.db2.gz PEYNJBIIXCACMM-UHFFFAOYSA-N 0 0 143.215 0.845 10 0 ACAERN O=C1C[C@H]2CC[C@@H]1O2 39193660 571908609 /nfs/dbraw/zinc/90/86/09/571908609.db2.gz WXPQJUYTXIJMPB-XINAWCOVSA-N 0 0 112.128 0.507 10 0 ACAERN CC(=O)O[C@@H](C)COC[C@H](C)O 113394230 571908614 /nfs/dbraw/zinc/90/86/14/571908614.db2.gz ZDKKGGKLKKALSH-BQBZGAKWSA-N 0 0 176.212 0.335 10 0 ACAERN C[C@H](Sc1ncnn1C)[C@@H](C)O 126930445 571908617 /nfs/dbraw/zinc/90/86/17/571908617.db2.gz HQYNIJLYWIWBLO-RITPCOANSA-N 0 0 187.268 0.677 10 0 ACAERN C[S@@](=O)c1ccccc1C(N)=O 39189616 571908620 /nfs/dbraw/zinc/90/86/20/571908620.db2.gz IPNCCSOWAWOQAL-LBPRGKRZSA-N 0 0 183.232 0.523 10 0 ACAERN COC(C)(C)[C@H](C)[NH2+]CC(=O)[O-] 300770077 571908810 /nfs/dbraw/zinc/90/88/10/571908810.db2.gz PYIWSFAZOIZWFR-LURJTMIESA-N 0 0 175.228 0.474 10 0 ACAERN CCCCc1cnc(C(N)=O)c[n+]1[O-] 687728611 571908820 /nfs/dbraw/zinc/90/88/20/571908820.db2.gz QMKAJEWDZDTDPN-UHFFFAOYSA-N 0 0 195.222 0.157 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]CCCCO 235447564 571908823 /nfs/dbraw/zinc/90/88/23/571908823.db2.gz PETFXQAQOXIUFF-MRVPVSSYSA-N 0 0 189.255 0.602 10 0 ACAERN CCO[C@H]1OCCC[C@H]1O 39204175 571908917 /nfs/dbraw/zinc/90/89/17/571908917.db2.gz ZFYFFMGCWSWSDR-RQJHMYQMSA-N 0 0 146.186 0.520 10 0 ACAERN COC[C@H]([NH2+][C@H]1CC=CCC1)C(=O)[O-] 234727149 571908931 /nfs/dbraw/zinc/90/89/31/571908931.db2.gz DVAVVRDNBCTQCO-IUCAKERBSA-N 0 0 199.250 0.784 10 0 ACAERN CC1=NN2C=NNC2=NC(=S)C1 39209532 571908969 /nfs/dbraw/zinc/90/89/69/571908969.db2.gz YPGZHNYBQXHCDV-UHFFFAOYSA-N 0 0 181.224 0.298 10 0 ACAERN CC(=O)O[C@@H](C)COC[C@@H](C)O 113394228 571909046 /nfs/dbraw/zinc/90/90/46/571909046.db2.gz ZDKKGGKLKKALSH-RQJHMYQMSA-N 0 0 176.212 0.335 10 0 ACAERN CNc1cc2c(cc1F)no[n+]2[O-] 687728581 571909067 /nfs/dbraw/zinc/90/90/67/571909067.db2.gz BRYDHZNHAKVHRL-UHFFFAOYSA-N 0 0 183.142 0.642 10 0 ACAERN OC/C=C1/CCCOC1 687677751 571909634 /nfs/dbraw/zinc/90/96/34/571909634.db2.gz NWIXDSQANLFMIU-CLTKARDFSA-N 0 0 128.171 0.716 10 0 ACAERN CCCc1nc(N(C)C)ncc1CO 300770273 571909635 /nfs/dbraw/zinc/90/96/35/571909635.db2.gz ZNZSDKBHEYLEIC-UHFFFAOYSA-N 0 0 195.266 0.987 10 0 ACAERN CC(=O)Nc1ncco1 39203426 571909339 /nfs/dbraw/zinc/90/93/39/571909339.db2.gz CJTSRAQIXMYSMT-UHFFFAOYSA-N 0 0 126.115 0.633 10 0 ACAERN Cc1noc(NC[C@H](C)CCO)n1 235436861 571909343 /nfs/dbraw/zinc/90/93/43/571909343.db2.gz NIQULTDLZPXTHR-ZCFIWIBFSA-N 0 0 185.227 0.808 10 0 ACAERN Cc1noc2[nH]c(=NN)cc(NN)c12 39213819 571909366 /nfs/dbraw/zinc/90/93/66/571909366.db2.gz FBSBZKQNWLWRMB-UHFFFAOYSA-N 0 0 194.198 0.102 10 0 ACAERN Nc1nc2n(c(=O)c1N=O)CCS2 39212871 571909455 /nfs/dbraw/zinc/90/94/55/571909455.db2.gz ZFWZGCQYDHOMKX-UHFFFAOYSA-N 0 0 198.207 0.329 10 0 ACAERN O=C1NCC[S@@](=O)c2ccccc21 39205482 571909464 /nfs/dbraw/zinc/90/94/64/571909464.db2.gz QYUFVDBIIXSGIM-ZDUSSCGKSA-N 0 0 195.243 0.538 10 0 ACAERN N#CN[N+](=O)c1ccccc1C(=O)[O-] 687728854 571909550 /nfs/dbraw/zinc/90/95/50/571909550.db2.gz XOTKKGNCRJPXPD-UHFFFAOYSA-O 0 0 192.154 0.781 10 0 ACAERN C[C@@H]1Nc2ccccc2C(=N)N1O 687807638 571909598 /nfs/dbraw/zinc/90/95/98/571909598.db2.gz ZHXKLMYRTUSPHV-ZCFIWIBFSA-N 0 0 177.207 0.674 10 0 ACAERN CCc1cc(=O)c(O)co1 39215776 571909836 /nfs/dbraw/zinc/90/98/36/571909836.db2.gz KOWMEGMDCPNKER-UHFFFAOYSA-N 0 0 140.138 0.908 10 0 ACAERN CCOC(=O)C1=C(C)C(=O)N(C)[C@H]1C 39213052 571909861 /nfs/dbraw/zinc/90/98/61/571909861.db2.gz BXXVSJYGOUUELZ-ZETCQYMHSA-N 0 0 197.234 0.727 10 0 ACAERN OC/C=C/C[C@@H]1CCOC1 687677863 571909901 /nfs/dbraw/zinc/90/99/01/571909901.db2.gz KBQRDCKGUMTARD-FHKCNRDCSA-N 0 0 142.198 0.962 10 0 ACAERN CCO[C@@H](C)NC(=O)OC 39213461 571909956 /nfs/dbraw/zinc/90/99/56/571909956.db2.gz PPQHCCMLMNOMJX-YFKPBYRVSA-N 0 0 147.174 0.725 10 0 ACAERN C[C@H](O)[C@H](C)Sc1ncnn1C 126930204 571910065 /nfs/dbraw/zinc/91/00/65/571910065.db2.gz HQYNIJLYWIWBLO-WDSKDSINSA-N 0 0 187.268 0.677 10 0 ACAERN COC[C@H]([NH2+]C1(C)CCC1)C(=O)[O-] 234729653 571910112 /nfs/dbraw/zinc/91/01/12/571910112.db2.gz MMKQNJYCRRMKAY-ZETCQYMHSA-N 0 0 187.239 0.618 10 0 ACAERN CCOC(=O)C1=C(C)NC(=O)C1(C)C 39213064 571910410 /nfs/dbraw/zinc/91/04/10/571910410.db2.gz WPPIMKBSZCXHFA-UHFFFAOYSA-N 0 0 197.234 0.980 10 0 ACAERN O=C1NCC[S@](=O)c2ccccc21 39205481 571910379 /nfs/dbraw/zinc/91/03/79/571910379.db2.gz QYUFVDBIIXSGIM-CYBMUJFWSA-N 0 0 195.243 0.538 10 0 ACAERN CCOC(=O)NC1N=NC(=O)S1 39213983 571910391 /nfs/dbraw/zinc/91/03/91/571910391.db2.gz TWTUKLFGUVHYQB-UHFFFAOYSA-N 0 0 189.196 0.812 10 0 ACAERN Cn1cnc(=S)cc1O 39204803 571910540 /nfs/dbraw/zinc/91/05/40/571910540.db2.gz GQYZWTLFEQXJSD-UHFFFAOYSA-N 0 0 142.183 0.855 10 0 ACAERN C[C@H](CN/C=C/C(=O)[O-])[NH+](C)C 235455905 571910660 /nfs/dbraw/zinc/91/06/60/571910660.db2.gz CULQBWJGGITFSA-SMMXGFFBSA-N 0 0 172.228 0.124 10 0 ACAERN O=C([O-])/C=C/C[C@@H]1CCC[NH2+]1 687678202 571910775 /nfs/dbraw/zinc/91/07/75/571910775.db2.gz WQVKZJVGGNLLTP-ABVWVHJUSA-N 0 0 155.197 0.769 10 0 ACAERN C[S@](=O)CCCCO 39208748 571910854 /nfs/dbraw/zinc/91/08/54/571910854.db2.gz NACRUHSUUTYRMW-MRVPVSSYSA-N 0 0 136.216 0.137 10 0 ACAERN CCn1c(=O)[nH]c(=O)c2c(C)onc21 39216819 571910858 /nfs/dbraw/zinc/91/08/58/571910858.db2.gz VZYANGXJYNTVLD-UHFFFAOYSA-N 0 0 195.178 0.006 10 0 ACAERN COC(=O)C/C=C1\CCOC1 687678208 571910870 /nfs/dbraw/zinc/91/08/70/571910870.db2.gz SVWDURWFEZHJCS-FARCUNLSSA-N 0 0 156.181 0.896 10 0 ACAERN CCOC(=O)C1=C(C)C(=O)N(C)[C@@H]1C 39213051 571910890 /nfs/dbraw/zinc/91/08/90/571910890.db2.gz BXXVSJYGOUUELZ-SSDOTTSWSA-N 0 0 197.234 0.727 10 0 ACAERN CCOC(=O)C1=C(C)C(=O)N[C@H]1C 39213054 571910895 /nfs/dbraw/zinc/91/08/95/571910895.db2.gz KYTZISARGXUAFN-LURJTMIESA-N 0 0 183.207 0.384 10 0 ACAERN Cc1cc(=O)n2c(n1)[C@@H](O)CCC2 39209238 571910963 /nfs/dbraw/zinc/91/09/63/571910963.db2.gz ISJYWVPWHKTZAT-ZETCQYMHSA-N 0 0 180.207 0.379 10 0 ACAERN O=C([O-])/C=C/C[C@@H]1CC[NH2+]C1 687678194 571910988 /nfs/dbraw/zinc/91/09/88/571910988.db2.gz ADLLLCITHKBULY-RCYFRSRISA-N 0 0 155.197 0.627 10 0 ACAERN CCO[C@H](C)NC(=O)OC 39213462 571910989 /nfs/dbraw/zinc/91/09/89/571910989.db2.gz PPQHCCMLMNOMJX-RXMQYKEDSA-N 0 0 147.174 0.725 10 0 ACAERN CC(=O)CC(=O)Nc1cccc(=O)[nH]1 39215565 571911006 /nfs/dbraw/zinc/91/10/06/571911006.db2.gz GUBLRIGEBVAPSE-UHFFFAOYSA-N 0 0 194.190 0.293 10 0 ACAERN O=C([O-])C/C=C1\CCC[NH2+]C1 687678126 571911026 /nfs/dbraw/zinc/91/10/26/571911026.db2.gz BROFPENUFXBAIL-XVNBXDOJSA-N 0 0 155.197 0.771 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C[C@H](C)CO 235451390 571911390 /nfs/dbraw/zinc/91/13/90/571911390.db2.gz LJALGMKLZPRQOA-DKCNVOGISA-N 0 0 187.239 0.235 10 0 ACAERN CCOC(=O)C1=C(C)N(C)C(=O)[C@H]1C 39213050 571911054 /nfs/dbraw/zinc/91/10/54/571911054.db2.gz HZNJPBGQWQAQAC-LURJTMIESA-N 0 0 197.234 0.932 10 0 ACAERN CSc1nc2[nH]cnc2c(=O)n1C 39214390 571911058 /nfs/dbraw/zinc/91/10/58/571911058.db2.gz IAXRKZFZHHRMPR-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN O=C([O-])/C(F)=C\[C@@H]1CC[NH2+]C1 687678338 571911145 /nfs/dbraw/zinc/91/11/45/571911145.db2.gz JFFRXFKOCDQXFK-HVPJABPFSA-N 0 0 159.160 0.534 10 0 ACAERN c1ccc2c(c1)[nH]c1nnnn12 9470376 571911232 /nfs/dbraw/zinc/91/12/32/571911232.db2.gz FPJGRMKUPOFRIF-UHFFFAOYSA-N 0 0 159.152 0.606 10 0 ACAERN C[NH2+][C@@H](CN1C[C@@H]2CC[C@H]1C2)C(=O)[O-] 687729048 571911365 /nfs/dbraw/zinc/91/13/65/571911365.db2.gz BLHLRHJLBNGUPB-VGMNWLOBSA-N 0 0 198.266 0.143 10 0 ACAERN OCCNc1cnnc2cccnc12 39221946 571911515 /nfs/dbraw/zinc/91/15/15/571911515.db2.gz UFKJLFNJHWHWST-UHFFFAOYSA-N 0 0 190.206 0.429 10 0 ACAERN Cc1cccc(C(N)=O)c1C(N)=O 39218978 571911527 /nfs/dbraw/zinc/91/15/27/571911527.db2.gz ANUCJOYKFWJABK-UHFFFAOYSA-N 0 0 178.191 0.193 10 0 ACAERN Cc1cc2nncn2nc1N 39220102 571911530 /nfs/dbraw/zinc/91/15/30/571911530.db2.gz FUJYBVWKAMSASJ-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN Cc1nc(CNC[C@H](C)CO)no1 235455399 571911532 /nfs/dbraw/zinc/91/15/32/571911532.db2.gz PVLNZJIICWJMDM-LURJTMIESA-N 0 0 185.227 0.096 10 0 ACAERN CO[C@@H](C)C[NH2+]C/C=C(/C)C(=O)[O-] 234729071 571911538 /nfs/dbraw/zinc/91/15/38/571911538.db2.gz FKOSGKUVZSOKDL-NZGHECTNSA-N 0 0 187.239 0.642 10 0 ACAERN Cc1ccc(C(N)=O)c(C(N)=O)c1 39218979 571911549 /nfs/dbraw/zinc/91/15/49/571911549.db2.gz MFJJNWSNSHJUER-UHFFFAOYSA-N 0 0 178.191 0.193 10 0 ACAERN O[C@H]1CCC=C[C@H]1O 39222379 571911602 /nfs/dbraw/zinc/91/16/02/571911602.db2.gz GRRYTPLUXFDFCG-RITPCOANSA-N 0 0 114.144 0.058 10 0 ACAERN C[C@@H](O)[C@@]1(C)CO1 39233689 571911609 /nfs/dbraw/zinc/91/16/09/571911609.db2.gz GSZYRUXKQZWHKE-RFZPGFLSSA-N 0 0 102.133 0.156 10 0 ACAERN OCC/C=C/[C@H]1CCOC1 687677858 571911610 /nfs/dbraw/zinc/91/16/10/571911610.db2.gz FLEKHJOXXTWVQK-LKVYWMSASA-N 0 0 142.198 0.962 10 0 ACAERN C[C@]([NH3+])(Cc1ccncc1)C(=O)[O-] 39236313 571911626 /nfs/dbraw/zinc/91/16/26/571911626.db2.gz FYXUEVYRXPRJQA-VIFPVBQESA-N 0 0 180.207 0.426 10 0 ACAERN CC[C@H]1ONC(=O)NC1=O 39236758 571911672 /nfs/dbraw/zinc/91/16/72/571911672.db2.gz GYDCOSDDCJFGMX-GSVOUGTGSA-N 0 0 144.130 0.376 10 0 ACAERN CN1C=CSCC1=O 39235979 571911689 /nfs/dbraw/zinc/91/16/89/571911689.db2.gz VSKMKTLFIXKDRM-UHFFFAOYSA-N 0 0 129.184 0.663 10 0 ACAERN CCCC1=N[C@](C)(O)[C@@](C)(O)N1 39236935 571911699 /nfs/dbraw/zinc/91/16/99/571911699.db2.gz AIUVEVCFLKGILE-HTQZYQBOSA-N 0 0 172.228 0.205 10 0 ACAERN CC(=O)N1c2ccccc2OC[C@H]1O 39236546 571911758 /nfs/dbraw/zinc/91/17/58/571911758.db2.gz QKYIPAHPEUDYNK-SNVBAGLBSA-N 0 0 193.202 0.750 10 0 ACAERN CC(C)=CCOC(=O)[C@H](C)N 39072916 571911820 /nfs/dbraw/zinc/91/18/20/571911820.db2.gz GWAWGVRWAUJEDC-ZETCQYMHSA-N 0 0 157.213 0.843 10 0 ACAERN OC/C=C/C[C@H]1CCOC1 687677862 571911823 /nfs/dbraw/zinc/91/18/23/571911823.db2.gz KBQRDCKGUMTARD-CMLYIYFCSA-N 0 0 142.198 0.962 10 0 ACAERN CC1=N[C@H](C)OC1=O 39072733 571911850 /nfs/dbraw/zinc/91/18/50/571911850.db2.gz SNDSTONKOZQHGP-BYPYZUCNSA-N 0 0 113.116 0.350 10 0 ACAERN C[N@@H+]1CCC[C@H]1/C=C/C(=O)[O-] 687678196 571911874 /nfs/dbraw/zinc/91/18/74/571911874.db2.gz KKGNNTRMDRNYDJ-KPJROHGDSA-N 0 0 155.197 0.721 10 0 ACAERN c1cn2c(n1)SCC2 39220477 571911888 /nfs/dbraw/zinc/91/18/88/571911888.db2.gz LCCQUAVRRQQTLG-UHFFFAOYSA-N 0 0 126.184 0.989 10 0 ACAERN CC(=O)NC=Cc1n[nH]c(C)n1 39233646 571911920 /nfs/dbraw/zinc/91/19/20/571911920.db2.gz LTBQGCGNXPONPI-ONEGZZNKSA-N 0 0 166.184 0.220 10 0 ACAERN C[C@@H]1CCC[C@H](O)[C@H]1O 39233984 571911925 /nfs/dbraw/zinc/91/19/25/571911925.db2.gz VFRVYGUCOZPHEQ-VQVTYTSYSA-N 0 0 130.187 0.528 10 0 ACAERN O[C@H]1CC2CC1[C@@H](O)C2 39233970 571911931 /nfs/dbraw/zinc/91/19/31/571911931.db2.gz XOYHRNZRFKXMMI-FTDRKVFOSA-N 0 0 128.171 0.138 10 0 ACAERN C[C@@]([NH3+])(Cc1ccncc1)C(=O)[O-] 39236312 571911799 /nfs/dbraw/zinc/91/17/99/571911799.db2.gz FYXUEVYRXPRJQA-SECBINFHSA-N 0 0 180.207 0.426 10 0 ACAERN O=C(Cc1ncc[nH]1)C[C@@H]1CCOC1 401293772 571912010 /nfs/dbraw/zinc/91/20/10/571912010.db2.gz OPKDKINRKNNJNT-QMMMGPOBSA-N 0 0 194.234 0.948 10 0 ACAERN C[C@@]([NH3+])(/C=C\F)C(=O)[O-] 39072749 571912068 /nfs/dbraw/zinc/91/20/68/571912068.db2.gz DWMKYAXEKDCLJG-RLUJCOFPSA-N 0 0 133.122 0.272 10 0 ACAERN O=C([O-])/C(F)=C\[C@H]1CC[NH2+]C1 687678339 571912096 /nfs/dbraw/zinc/91/20/96/571912096.db2.gz JFFRXFKOCDQXFK-TZIUJERQSA-N 0 0 159.160 0.534 10 0 ACAERN CO[C@@H](C)C[NH2+]C/C=C/C(=O)[O-] 234729127 571912100 /nfs/dbraw/zinc/91/21/00/571912100.db2.gz RDHNQQUSHWHCDP-SDLBARTOSA-N 0 0 173.212 0.252 10 0 ACAERN CC1=N[C@@H](c2ccccc2)C(=O)NN1 39235095 571912182 /nfs/dbraw/zinc/91/21/82/571912182.db2.gz HBXIQZKSSIMWIN-VIFPVBQESA-N 0 0 189.218 0.781 10 0 ACAERN O=C([O-])/C=C/C[C@H]1CC[NH2+]C1 687678195 571912183 /nfs/dbraw/zinc/91/21/83/571912183.db2.gz ADLLLCITHKBULY-RMKMGNDCSA-N 0 0 155.197 0.627 10 0 ACAERN C[C@H](CNc1nnc(CN)o1)C1CC1 235451823 571912199 /nfs/dbraw/zinc/91/21/99/571912199.db2.gz WQZKNVZWZQDCIN-ZCFIWIBFSA-N 0 0 196.254 0.986 10 0 ACAERN CN1C(=O)[C@H](c2ccccc2)C[C@H]1O 39220117 571912256 /nfs/dbraw/zinc/91/22/56/571912256.db2.gz JHUBNIJFSVQEOI-VHSXEESVSA-N 0 0 191.230 0.951 10 0 ACAERN CCSC[C@](C)([NH3+])C(=O)[O-] 39072959 571912260 /nfs/dbraw/zinc/91/22/60/571912260.db2.gz LZDAORHYUMEQGT-LURJTMIESA-N 0 0 163.242 0.542 10 0 ACAERN Oc1ccccc1P 39235631 571912303 /nfs/dbraw/zinc/91/23/03/571912303.db2.gz ZUYRZVQAOUOSQI-UHFFFAOYSA-N 0 0 126.095 0.893 10 0 ACAERN O=C([O-])/C=C/C[C@H]1CCC[NH2+]1 687678203 571912317 /nfs/dbraw/zinc/91/23/17/571912317.db2.gz WQVKZJVGGNLLTP-QWJBODLLSA-N 0 0 155.197 0.769 10 0 ACAERN C[C@H](O)[C@@]1(C)CO1 39233688 571912338 /nfs/dbraw/zinc/91/23/38/571912338.db2.gz GSZYRUXKQZWHKE-CRCLSJGQSA-N 0 0 102.133 0.156 10 0 ACAERN C[C@H]1OCCC[C@H]1O 39232959 571913526 /nfs/dbraw/zinc/91/35/26/571913526.db2.gz SKRABBMADUGSQM-PHDIDXHHSA-N 0 0 116.160 0.546 10 0 ACAERN O[C@@H]1CC2CC1[C@H](O)C2 39233969 571912415 /nfs/dbraw/zinc/91/24/15/571912415.db2.gz XOYHRNZRFKXMMI-TVVDDFTJSA-N 0 0 128.171 0.138 10 0 ACAERN C[C@H](O)[C@]1(C)CO1 39233686 571912426 /nfs/dbraw/zinc/91/24/26/571912426.db2.gz GSZYRUXKQZWHKE-WHFBIAKZSA-N 0 0 102.133 0.156 10 0 ACAERN C/C=C/COCCO 39218976 571912421 /nfs/dbraw/zinc/91/24/21/571912421.db2.gz DQVQUBQBNBADRW-NSCUHMNNSA-N 0 0 116.160 0.571 10 0 ACAERN CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 39238498 571912448 /nfs/dbraw/zinc/91/24/48/571912448.db2.gz NDFOKPXSRHTKGQ-YWIQKCBGSA-N 0 0 179.219 0.647 10 0 ACAERN C[C@@H]1CCC[C@@H](O)[C@H]1O 39233983 571912495 /nfs/dbraw/zinc/91/24/95/571912495.db2.gz VFRVYGUCOZPHEQ-QYNIQEEDSA-N 0 0 130.187 0.528 10 0 ACAERN C[C@H]1OCCC[C@@H]1O 39232961 571912579 /nfs/dbraw/zinc/91/25/79/571912579.db2.gz SKRABBMADUGSQM-RITPCOANSA-N 0 0 116.160 0.546 10 0 ACAERN CCCC1=N[C@@](C)(O)[C@](C)(O)N1 39236936 571912611 /nfs/dbraw/zinc/91/26/11/571912611.db2.gz AIUVEVCFLKGILE-YUMQZZPRSA-N 0 0 172.228 0.205 10 0 ACAERN CC1=CCN(C)C1=O 39220119 571912648 /nfs/dbraw/zinc/91/26/48/571912648.db2.gz OMJDGBIAKZEAGK-UHFFFAOYSA-N 0 0 111.144 0.405 10 0 ACAERN Cc1cc(N)c(O)c(N)c1 39238527 571912650 /nfs/dbraw/zinc/91/26/50/571912650.db2.gz KIAWNCIDEJNMPR-UHFFFAOYSA-N 0 0 138.170 0.865 10 0 ACAERN Cc1nc(CN[C@H](C)CCO)no1 235450985 571912659 /nfs/dbraw/zinc/91/26/59/571912659.db2.gz ZVKYGVCLAYIBJQ-ZCFIWIBFSA-N 0 0 185.227 0.239 10 0 ACAERN CCO[C@@H]1C=CC(=O)N1C(C)=O 39072463 571912672 /nfs/dbraw/zinc/91/26/72/571912672.db2.gz DQMQOXVGQIWVPI-MRVPVSSYSA-N 0 0 169.180 0.294 10 0 ACAERN Cc1cc2nccn2nc1NN 39233450 571913534 /nfs/dbraw/zinc/91/35/34/571913534.db2.gz GGHICKFHJCTRRW-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN CC1=N[C@H](c2ccccc2)C(=O)NN1 39235094 571912711 /nfs/dbraw/zinc/91/27/11/571912711.db2.gz HBXIQZKSSIMWIN-SECBINFHSA-N 0 0 189.218 0.781 10 0 ACAERN OC[C@@H]1CN(Cc2cc[nH]c2)CCO1 128404570 571913065 /nfs/dbraw/zinc/91/30/65/571913065.db2.gz UQWJTZPZJGLAPP-JTQLQIEISA-N 0 0 196.250 0.208 10 0 ACAERN O[C@H]1C=CCC[C@H]1O 39222384 571912742 /nfs/dbraw/zinc/91/27/42/571912742.db2.gz GRRYTPLUXFDFCG-NTSWFWBYSA-N 0 0 114.144 0.058 10 0 ACAERN C[C@@H]1OCCC[C@@H]1O 39232962 571912745 /nfs/dbraw/zinc/91/27/45/571912745.db2.gz SKRABBMADUGSQM-WDSKDSINSA-N 0 0 116.160 0.546 10 0 ACAERN Cc1ccccc1OS(N)(=O)=O 39223158 571913067 /nfs/dbraw/zinc/91/30/67/571913067.db2.gz DFELCPJRLPBUDJ-UHFFFAOYSA-N 0 0 187.220 0.577 10 0 ACAERN C1C[C@H]2OCC[C@@H]2O1 39218499 571912772 /nfs/dbraw/zinc/91/27/72/571912772.db2.gz PHXGAJLBHUUAKB-OLQVQODUSA-N 0 0 114.144 0.564 10 0 ACAERN CC1=N[C@@H](C)C(=O)OC1 39072720 571912789 /nfs/dbraw/zinc/91/27/89/571912789.db2.gz JEKCRYNAZBTYFS-YFKPBYRVSA-N 0 0 127.143 0.393 10 0 ACAERN C1C[C@H]2OCC[C@H]2O1 39218500 571913540 /nfs/dbraw/zinc/91/35/40/571913540.db2.gz PHXGAJLBHUUAKB-PHDIDXHHSA-N 0 0 114.144 0.564 10 0 ACAERN O=c1ocnn1-c1ccccc1 39238192 571912810 /nfs/dbraw/zinc/91/28/10/571912810.db2.gz UHGSXJOONHIRAJ-UHFFFAOYSA-N 0 0 162.148 0.826 10 0 ACAERN C[C@H](CO)C[NH2+]CCCCC(=O)[O-] 235451987 571912817 /nfs/dbraw/zinc/91/28/17/571912817.db2.gz QVBPEYYMQDDLRC-QMMMGPOBSA-N 0 0 189.255 0.459 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H](C)N 39072829 571912866 /nfs/dbraw/zinc/91/28/66/571912866.db2.gz FMESLAHRVPLGSJ-NTSWFWBYSA-N 0 0 145.202 0.675 10 0 ACAERN CC(=O)N1c2ccccc2OC[C@@H]1O 39236545 571912879 /nfs/dbraw/zinc/91/28/79/571912879.db2.gz QKYIPAHPEUDYNK-JTQLQIEISA-N 0 0 193.202 0.750 10 0 ACAERN COC(=O)/C=C/C=C/[C@@H](C)O 39224632 571913543 /nfs/dbraw/zinc/91/35/43/571913543.db2.gz PNRZYOPRIHFIJU-QKOOIPETSA-N 0 0 156.181 0.653 10 0 ACAERN C[C@H](C[NH2+]C/C=C/C(=O)[O-])N(C)C 235449783 571912911 /nfs/dbraw/zinc/91/29/11/571912911.db2.gz ATQNYKHHMBUZQJ-WTSVBCDHSA-N 0 0 186.255 0.167 10 0 ACAERN Cc1c(NN)nn2cnnc2c1C 39233449 571912916 /nfs/dbraw/zinc/91/29/16/571912916.db2.gz CQKKHFWHVLAOTF-UHFFFAOYSA-N 0 0 178.199 0.027 10 0 ACAERN C[C@@H]1OCCC[C@H]1O 39232960 571912981 /nfs/dbraw/zinc/91/29/81/571912981.db2.gz SKRABBMADUGSQM-NTSWFWBYSA-N 0 0 116.160 0.546 10 0 ACAERN Cc1c[nH]cc(C)c1=O 39236802 571913024 /nfs/dbraw/zinc/91/30/24/571913024.db2.gz NFHMKDLDCGOXMF-UHFFFAOYSA-N 0 0 123.155 0.992 10 0 ACAERN CN1C(=O)[C@@H](c2ccccc2)C[C@@H]1O 39220116 571913046 /nfs/dbraw/zinc/91/30/46/571913046.db2.gz JHUBNIJFSVQEOI-ZJUUUORDSA-N 0 0 191.230 0.951 10 0 ACAERN CN1OC(C)(C)C(=O)NC1=O 39236776 571913054 /nfs/dbraw/zinc/91/30/54/571913054.db2.gz IXYJNFMNIOPLNU-UHFFFAOYSA-N 0 0 158.157 0.719 10 0 ACAERN OCc1ncccc1-c1c[nH]cn1 39224256 571913094 /nfs/dbraw/zinc/91/30/94/571913094.db2.gz WZSUBAAYWUDBBA-UHFFFAOYSA-N 0 0 175.191 0.964 10 0 ACAERN C[C@@H](O)[C@]1(C)CO1 39233687 571913104 /nfs/dbraw/zinc/91/31/04/571913104.db2.gz GSZYRUXKQZWHKE-UHNVWZDZSA-N 0 0 102.133 0.156 10 0 ACAERN C[C@]([NH3+])(/C=C\F)C(=O)[O-] 39072750 571913108 /nfs/dbraw/zinc/91/31/08/571913108.db2.gz DWMKYAXEKDCLJG-KQLGLEPJSA-N 0 0 133.122 0.272 10 0 ACAERN C[C@H](C[NH2+]Cc1cccnn1)C(=O)[O-] 235453910 571913184 /nfs/dbraw/zinc/91/31/84/571913184.db2.gz MZMZLIXCVDXGLW-SSDOTTSWSA-N 0 0 195.222 0.287 10 0 ACAERN COC[C@H](O)CNc1cc(C)cnn1 234732928 571913551 /nfs/dbraw/zinc/91/35/51/571913551.db2.gz HMHXWDOPZDEHHQ-MRVPVSSYSA-N 0 0 197.238 0.204 10 0 ACAERN CCSC[C@H](C)N1C[C@H]([NH3+])C1=O 219684440 571913238 /nfs/dbraw/zinc/91/32/38/571913238.db2.gz GOXZPJHAHOXLMR-BQBZGAKWSA-N 0 0 188.296 0.298 10 0 ACAERN C[C@H](F)[C@@](C)([NH3+])C(=O)[O-] 39072761 571913248 /nfs/dbraw/zinc/91/32/48/571913248.db2.gz QWJRVLSGBHODPU-WVZVXSGGSA-N 0 0 135.138 0.146 10 0 ACAERN CCC[C@@H](CO)[C@H](C)O 39221910 571913265 /nfs/dbraw/zinc/91/32/65/571913265.db2.gz BUEWHVFJJWPDLH-BQBZGAKWSA-N 0 0 132.203 0.776 10 0 ACAERN Cc1nnc(CNC[C@H](C)CO)o1 235455368 571913284 /nfs/dbraw/zinc/91/32/84/571913284.db2.gz QGHGBOSFVAWKJN-LURJTMIESA-N 0 0 185.227 0.096 10 0 ACAERN CC1(C)ONC(=O)NC1=O 39236760 571913292 /nfs/dbraw/zinc/91/32/92/571913292.db2.gz AMZDBOFQSPOAMT-UHFFFAOYSA-N 0 0 144.130 0.376 10 0 ACAERN CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 39238497 571913298 /nfs/dbraw/zinc/91/32/98/571913298.db2.gz NDFOKPXSRHTKGQ-KVFPUHGPSA-N 0 0 179.219 0.647 10 0 ACAERN CNC(=O)CCSC(C)=O 39224880 571913301 /nfs/dbraw/zinc/91/33/01/571913301.db2.gz BIAHXZAGBKIPTF-UHFFFAOYSA-N 0 0 161.226 0.402 10 0 ACAERN CN(CCCO)c1ncc[nH]c1=O 300771236 571913305 /nfs/dbraw/zinc/91/33/05/571913305.db2.gz CTYXDKMLVCQIOC-UHFFFAOYSA-N 0 0 183.211 0.001 10 0 ACAERN Cc1cc(C[C@H](O)CCCO)n(C)n1 235773077 571913336 /nfs/dbraw/zinc/91/33/36/571913336.db2.gz CCRVQSGVCNCNDC-SNVBAGLBSA-N 0 0 198.266 0.404 10 0 ACAERN CC1=N[C@H](C)C(=O)O1 39072740 571913345 /nfs/dbraw/zinc/91/33/45/571913345.db2.gz RJUMBKYAQIKACS-GSVOUGTGSA-N 0 0 113.116 0.350 10 0 ACAERN Cc1cc(=O)n(C)o1 39233946 571913349 /nfs/dbraw/zinc/91/33/49/571913349.db2.gz GJMOQRFSCLJMJT-UHFFFAOYSA-N 0 0 113.116 0.287 10 0 ACAERN CC[C@@H]1ONC(=O)NC1=O 39236759 571913555 /nfs/dbraw/zinc/91/35/55/571913555.db2.gz GYDCOSDDCJFGMX-VKHMYHEASA-N 0 0 144.130 0.376 10 0 ACAERN C[C@H](CCO)[NH2+][C@@H]1CC[C@@H]1C(=O)[O-] 235454957 571913392 /nfs/dbraw/zinc/91/33/92/571913392.db2.gz PFQMVEBDMTWQPD-GJMOJQLCSA-N 0 0 187.239 0.210 10 0 ACAERN CC1=N[C@@H](C)C(=O)O1 39072713 571913398 /nfs/dbraw/zinc/91/33/98/571913398.db2.gz RJUMBKYAQIKACS-VKHMYHEASA-N 0 0 113.116 0.350 10 0 ACAERN Cc1nc(CN[C@H](C)[C@H](C)CO)no1 235453199 571913409 /nfs/dbraw/zinc/91/34/09/571913409.db2.gz HCQXNUKXTUPKKH-RNFRBKRXSA-N 0 0 199.254 0.485 10 0 ACAERN CCC[C@@H](CO)[C@@H](C)O 39221906 571913424 /nfs/dbraw/zinc/91/34/24/571913424.db2.gz BUEWHVFJJWPDLH-RQJHMYQMSA-N 0 0 132.203 0.776 10 0 ACAERN CCC[C@H](CO)[C@H](C)O 39221912 571913434 /nfs/dbraw/zinc/91/34/34/571913434.db2.gz BUEWHVFJJWPDLH-NKWVEPMBSA-N 0 0 132.203 0.776 10 0 ACAERN CCC[C@H](CO)[C@@H](C)O 39221908 571913564 /nfs/dbraw/zinc/91/35/64/571913564.db2.gz BUEWHVFJJWPDLH-RNFRBKRXSA-N 0 0 132.203 0.776 10 0 ACAERN O=c1oc(=O)c2ccccc2o1 39235573 571913460 /nfs/dbraw/zinc/91/34/60/571913460.db2.gz JWPFIOGLRMADPB-UHFFFAOYSA-N 0 0 164.116 0.746 10 0 ACAERN CN1C(=O)[C@H](c2ccccc2)C[C@@H]1O 39220118 571913468 /nfs/dbraw/zinc/91/34/68/571913468.db2.gz JHUBNIJFSVQEOI-UWVGGRQHSA-N 0 0 191.230 0.951 10 0 ACAERN Cc1cccc(CCO)[n+]1[O-] 39235557 571913568 /nfs/dbraw/zinc/91/35/68/571913568.db2.gz CZVAMGTYXLCUHK-UHFFFAOYSA-N 0 0 153.181 0.163 10 0 ACAERN COC(=O)/C=C/C=C/[C@H](C)O 39224629 571913474 /nfs/dbraw/zinc/91/34/74/571913474.db2.gz PNRZYOPRIHFIJU-YBMFFVESSA-N 0 0 156.181 0.653 10 0 ACAERN CCCc1n[nH]c(=O)c2cncn12 39236957 571913485 /nfs/dbraw/zinc/91/34/85/571913485.db2.gz QVWFQQVNXFTHCC-UHFFFAOYSA-N 0 0 178.195 0.370 10 0 ACAERN CC[C@@H](C)OC(=O)[C@@H](C)N 39072828 571913503 /nfs/dbraw/zinc/91/35/03/571913503.db2.gz FMESLAHRVPLGSJ-PHDIDXHHSA-N 0 0 145.202 0.675 10 0 ACAERN Cc1ccc2c(n1)CCC(=O)NC2 39218910 571913517 /nfs/dbraw/zinc/91/35/17/571913517.db2.gz QBVJAAPZPLWKCE-UHFFFAOYSA-N 0 0 176.219 0.952 10 0 ACAERN C[N@@H+]1CC[C@H](/C=C/CC(=O)[O-])C1 687678851 571913582 /nfs/dbraw/zinc/91/35/82/571913582.db2.gz CPOCIHNBJVDBEE-SGJFDWMWSA-N 0 0 169.224 0.969 10 0 ACAERN CC[C@@](C)(NO)C(=O)OC 39072844 571913594 /nfs/dbraw/zinc/91/35/94/571913594.db2.gz CEZIPAWRDFSHDQ-ZCFIWIBFSA-N 0 0 147.174 0.307 10 0 ACAERN CC(C)C(=O)N1CCC[C@@H](ON)C1 219229376 571913698 /nfs/dbraw/zinc/91/36/98/571913698.db2.gz ZLSABVZNFJANTH-MRVPVSSYSA-N 0 0 186.255 0.524 10 0 ACAERN O=C(CC[C@@H]1CCOC1)N1CCCN1 336127465 571913729 /nfs/dbraw/zinc/91/37/29/571913729.db2.gz XSNINEKHLWMYQP-SECBINFHSA-N 0 0 198.266 0.540 10 0 ACAERN Cc1cc2[nH]cnn2c(=S)n1 39249874 571913963 /nfs/dbraw/zinc/91/39/63/571913963.db2.gz NZPRAMJOTBETNH-UHFFFAOYSA-N 0 0 166.209 0.721 10 0 ACAERN C/C(=C/C[NH2+]C[C@H](C)CO)C(=O)[O-] 235450918 571913751 /nfs/dbraw/zinc/91/37/51/571913751.db2.gz CKPOGVIOWUYQSP-UGWYQVJNSA-N 0 0 187.239 0.235 10 0 ACAERN CO[C@@H](C)[C@H](C)[NH2+]Cc1cccnn1 234729792 571913761 /nfs/dbraw/zinc/91/37/61/571913761.db2.gz IASBDVZQXMQFBD-IUCAKERBSA-N 0 0 195.266 0.990 10 0 ACAERN C[C@H](CO)[NH2+]Cc1occc1C(=O)[O-] 235453073 571913762 /nfs/dbraw/zinc/91/37/62/571913762.db2.gz KLFHBSMIAATOMU-ZCFIWIBFSA-N 0 0 199.206 0.448 10 0 ACAERN COC[C@H]([NH2+][C@@H]1C[C@@H]1C)C(=O)[O-] 234731666 571913798 /nfs/dbraw/zinc/91/37/98/571913798.db2.gz HMMFVBJZROHEME-XVMARJQXSA-N 0 0 173.212 0.084 10 0 ACAERN Cc1nnc(CN[C@H](C)CCO)o1 235450951 571913837 /nfs/dbraw/zinc/91/38/37/571913837.db2.gz RVOQUMZXEMGSMO-ZCFIWIBFSA-N 0 0 185.227 0.239 10 0 ACAERN COC[C@@H]([NH2+][C@@H](C)C1CC1)C(=O)[O-] 234731392 571913863 /nfs/dbraw/zinc/91/38/63/571913863.db2.gz HMJCHXOJCGWZIN-POYBYMJQSA-N 0 0 187.239 0.474 10 0 ACAERN OC[C@H]1CN(Cc2cc[nH]c2)CCO1 128404762 571913900 /nfs/dbraw/zinc/91/39/00/571913900.db2.gz UQWJTZPZJGLAPP-SNVBAGLBSA-N 0 0 196.250 0.208 10 0 ACAERN CC(=O)CC1(C)C(=O)CCC1=O 39245113 571913945 /nfs/dbraw/zinc/91/39/45/571913945.db2.gz NLOWZUTUCRHACT-UHFFFAOYSA-N 0 0 168.192 0.904 10 0 ACAERN C[C@H](CN/C=C/C(=O)[O-])[NH+]1CCCC1 235455930 571913997 /nfs/dbraw/zinc/91/39/97/571913997.db2.gz BWWLEVTXTYPPKC-XNPJLODASA-N 0 0 198.266 0.659 10 0 ACAERN COC[C@H]([NH2+]C1CCC1)C(=O)[O-] 234731103 571913999 /nfs/dbraw/zinc/91/39/99/571913999.db2.gz IEEUNGLMLPVVII-ZETCQYMHSA-N 0 0 173.212 0.228 10 0 ACAERN OC1CC2CC(O)CC(C1)C2 39250400 571914020 /nfs/dbraw/zinc/91/40/20/571914020.db2.gz CXFVOTPCRBXNBL-UHFFFAOYSA-N 0 0 156.225 0.918 10 0 ACAERN CCOC(=O)C(=O)/C=C/OC 36466313 571914061 /nfs/dbraw/zinc/91/40/61/571914061.db2.gz XLAFUVPFOSIKFG-SNAWJCMRSA-N 0 0 158.153 0.279 10 0 ACAERN CC[N@@H+]1CC[C@@H](/C=C/C(=O)[O-])C1 687678994 571914073 /nfs/dbraw/zinc/91/40/73/571914073.db2.gz PLBOKFLLTOEINF-MPJRPATESA-N 0 0 169.224 0.969 10 0 ACAERN CCOC(=O)[C@@H](N)C(C)(F)F 39244587 571914082 /nfs/dbraw/zinc/91/40/82/571914082.db2.gz CUDZXIJWCHSPFH-SCSAIBSYSA-N 0 0 167.155 0.532 10 0 ACAERN COC1=NC(C)(C)CN=N1 39238698 571914129 /nfs/dbraw/zinc/91/41/29/571914129.db2.gz PBRCLVHVNQHJNG-UHFFFAOYSA-N 0 0 141.174 0.356 10 0 ACAERN COC[C@H](NN)c1ccncc1C 229766778 571914136 /nfs/dbraw/zinc/91/41/36/571914136.db2.gz KQCOGQUYVIBFPA-VIFPVBQESA-N 0 0 181.239 0.541 10 0 ACAERN COC[C@H]([NH2+]C1CC=CC1)C(=O)[O-] 234730599 571914139 /nfs/dbraw/zinc/91/41/39/571914139.db2.gz PPAISWDUFPKWRA-QMMMGPOBSA-N 0 0 185.223 0.394 10 0 ACAERN Cc1ccc(-c2nnc(N)nn2)cc1 39243708 571914199 /nfs/dbraw/zinc/91/41/99/571914199.db2.gz MNLXTESRJJDORS-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CCCC[NH2+]CCCS(=O)(=O)[O-] 36467455 571914214 /nfs/dbraw/zinc/91/42/14/571914214.db2.gz ZZVWIMPMMGCOMR-UHFFFAOYSA-N 0 0 195.284 0.654 10 0 ACAERN c1cnnc(-n2cccn2)c1 39247083 571914218 /nfs/dbraw/zinc/91/42/18/571914218.db2.gz SKXBTBMQHHPISZ-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN C[NH2+][C@H](CN1C[C@@H]2CC[C@H]1C2)C(=O)[O-] 687729047 571914252 /nfs/dbraw/zinc/91/42/52/571914252.db2.gz BLHLRHJLBNGUPB-HRDYMLBCSA-N 0 0 198.266 0.143 10 0 ACAERN C[C@H](CCO)[NH2+][C@H](C(=O)[O-])C1CC1 235453834 571914257 /nfs/dbraw/zinc/91/42/57/571914257.db2.gz TUBHHXZXHAGMJB-SVRRBLITSA-N 0 0 187.239 0.210 10 0 ACAERN CC[C@@](C)(O)CCCO 39238932 571914264 /nfs/dbraw/zinc/91/42/64/571914264.db2.gz ZRCYHJNCCBSTSZ-SSDOTTSWSA-N 0 0 132.203 0.920 10 0 ACAERN CCOc1c(Cl)cnn(C)c1=O 39245683 571914308 /nfs/dbraw/zinc/91/43/08/571914308.db2.gz OZHVONQAPLBDEU-UHFFFAOYSA-N 0 0 188.614 0.832 10 0 ACAERN CC(C)P(CO)CO 39239071 571914370 /nfs/dbraw/zinc/91/43/70/571914370.db2.gz KFZSIWDEXQARLT-UHFFFAOYSA-N 0 0 136.131 0.776 10 0 ACAERN Cc1cccc(N)c(=O)c1 39244188 571914388 /nfs/dbraw/zinc/91/43/88/571914388.db2.gz OFULOUCOKJONNH-UHFFFAOYSA-N 0 0 135.166 0.937 10 0 ACAERN CC(=O)NC(=O)C(C)(C)C 39245608 571914410 /nfs/dbraw/zinc/91/44/10/571914410.db2.gz CCPMXBJBERADJU-UHFFFAOYSA-N 0 0 143.186 0.695 10 0 ACAERN OC[C@@H]1C=CCS1 39250708 571914447 /nfs/dbraw/zinc/91/44/47/571914447.db2.gz OIFYKPGLOQQYBM-YFKPBYRVSA-N 0 0 116.185 0.650 10 0 ACAERN CCC(=O)N1CCC[C@H](CON)C1 219229489 571914477 /nfs/dbraw/zinc/91/44/77/571914477.db2.gz LJEIZELJXXBZBO-QMMMGPOBSA-N 0 0 186.255 0.525 10 0 ACAERN CCC(C)=C=CC(N)=O 39244679 571914849 /nfs/dbraw/zinc/91/48/49/571914849.db2.gz UFJOBRVAVGVUBW-UHFFFAOYSA-N 0 0 125.171 0.983 10 0 ACAERN CO[C@@H](C)C[NH2+]C/C(C)=C/C(=O)[O-] 234730252 571914641 /nfs/dbraw/zinc/91/46/41/571914641.db2.gz SHEOTMROJIOQEZ-IPWDFOCMSA-N 0 0 187.239 0.642 10 0 ACAERN CC(=O)CN(Cl)C(C)=O 39258791 571916678 /nfs/dbraw/zinc/91/66/78/571916678.db2.gz BPVKTCRZIPRNIC-UHFFFAOYSA-N 0 0 149.577 0.578 10 0 ACAERN CC(=O)SC[C@@H](C)O 39249076 571914687 /nfs/dbraw/zinc/91/46/87/571914687.db2.gz DYNKUFHDDLWEBQ-SCSAIBSYSA-N 0 0 134.200 0.647 10 0 ACAERN O=c1cc(Br)cn[nH]1 39396632 571927539 /nfs/dbraw/zinc/92/75/39/571927539.db2.gz MHDOBORGTYQVOQ-UHFFFAOYSA-N 0 0 174.985 0.945 10 0 ACAERN CSc1c(C)[nH]c(=O)[nH]c1=O 39243799 571914720 /nfs/dbraw/zinc/91/47/20/571914720.db2.gz AEZMYFKTMFGKCD-UHFFFAOYSA-N 0 0 172.209 0.094 10 0 ACAERN OCC1=C(CO)CC1 39249471 571914784 /nfs/dbraw/zinc/91/47/84/571914784.db2.gz WBMNNKFQRUVBKN-UHFFFAOYSA-N 0 0 114.144 0.061 10 0 ACAERN CC1=NN(C)C(=O)NC1(C)C 39238700 571914796 /nfs/dbraw/zinc/91/47/96/571914796.db2.gz KRLCMVINWONAIY-UHFFFAOYSA-N 0 0 155.201 0.796 10 0 ACAERN CC[N@@H+]1CC[C@H](/C=C/C(=O)[O-])C1 687678995 571914806 /nfs/dbraw/zinc/91/48/06/571914806.db2.gz PLBOKFLLTOEINF-RTMURIBGSA-N 0 0 169.224 0.969 10 0 ACAERN CO[C@@H](C)C[NH2+]CCCCC(=O)[O-] 234731544 571914809 /nfs/dbraw/zinc/91/48/09/571914809.db2.gz ZHGGRYMXBVLUQW-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN CC1(C)CN=NC(=O)N1 39238696 571914811 /nfs/dbraw/zinc/91/48/11/571914811.db2.gz KFBAHAPKJMZLGG-UHFFFAOYSA-N 0 0 127.147 0.064 10 0 ACAERN CC(=O)[C@H](C(N)=O)c1ccccc1 39244542 571914816 /nfs/dbraw/zinc/91/48/16/571914816.db2.gz FBISRXJSJBLOHX-VIFPVBQESA-N 0 0 177.203 0.845 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]1C(C)=O 39244024 571914834 /nfs/dbraw/zinc/91/48/34/571914834.db2.gz JWHOQERPMUIEOY-RNFRBKRXSA-N 0 0 156.181 0.775 10 0 ACAERN COc1cccc(N)c(=O)c1 39246584 571914840 /nfs/dbraw/zinc/91/48/40/571914840.db2.gz GZVFKRAOAVLHRR-UHFFFAOYSA-N 0 0 151.165 0.638 10 0 ACAERN C[C@@H](CO)CSc1cnnn1C 300772864 571914845 /nfs/dbraw/zinc/91/48/45/571914845.db2.gz RBRCVBOBWQSYDJ-LURJTMIESA-N 0 0 187.268 0.536 10 0 ACAERN Cc1cccc(=O)c(N)c1 39244187 571914884 /nfs/dbraw/zinc/91/48/84/571914884.db2.gz ILBJAQSNAXMQRO-UHFFFAOYSA-N 0 0 135.166 0.937 10 0 ACAERN CN1CC(=O)C=C2NN=CN21 687729229 571914887 /nfs/dbraw/zinc/91/48/87/571914887.db2.gz YHMHZPPYJMYHLA-UHFFFAOYSA-N 0 0 152.157 0.813 10 0 ACAERN CCOC(=O)CCc1cnnn1CC 300773684 571914929 /nfs/dbraw/zinc/91/49/29/571914929.db2.gz AEBCEJZKBFCRMT-UHFFFAOYSA-N 0 0 197.238 0.794 10 0 ACAERN CCC[C@@H](CO)CCO 39239417 571915599 /nfs/dbraw/zinc/91/55/99/571915599.db2.gz LPEVSCRXBSHMOZ-SSDOTTSWSA-N 0 0 132.203 0.777 10 0 ACAERN CC1(C)C=CC(=O)N1 39246821 571914954 /nfs/dbraw/zinc/91/49/54/571914954.db2.gz FNFBYBPLDWFKRP-UHFFFAOYSA-N 0 0 111.144 0.451 10 0 ACAERN CC(=O)[C@](C)(O)C(C)C 39245120 571914970 /nfs/dbraw/zinc/91/49/70/571914970.db2.gz AZOFNYFIIAEQNY-SSDOTTSWSA-N 0 0 130.187 0.982 10 0 ACAERN C/C=C/C=C/C(=O)N(C)CCCO 300773543 571914976 /nfs/dbraw/zinc/91/49/76/571914976.db2.gz DGIOFWZSQPHFDD-BDWKERMESA-N 0 0 183.251 0.960 10 0 ACAERN Cc1ccc(O)c(=O)[nH]1 39247107 571914994 /nfs/dbraw/zinc/91/49/94/571914994.db2.gz KVANPDKLILFHRQ-UHFFFAOYSA-N 0 0 125.127 0.389 10 0 ACAERN COc1ccccc(N)c1=O 39246577 571914998 /nfs/dbraw/zinc/91/49/98/571914998.db2.gz MDDCEKDRZKESGN-UHFFFAOYSA-N 0 0 151.165 0.638 10 0 ACAERN CC(=O)[C@@](C)(O)C(C)C 39245119 571915013 /nfs/dbraw/zinc/91/50/13/571915013.db2.gz AZOFNYFIIAEQNY-ZETCQYMHSA-N 0 0 130.187 0.982 10 0 ACAERN OC[C@H]1C=CCS1 39250707 571915070 /nfs/dbraw/zinc/91/50/70/571915070.db2.gz OIFYKPGLOQQYBM-RXMQYKEDSA-N 0 0 116.185 0.650 10 0 ACAERN C[C@H]([NH3+])[P@@](C)(=O)[O-] 39241425 571915131 /nfs/dbraw/zinc/91/51/31/571915131.db2.gz SYPYQSZVCJVTCY-GSVOUGTGSA-N 0 0 123.092 0.191 10 0 ACAERN COCC[NH2+]Cc1cccnn1 234732722 571915157 /nfs/dbraw/zinc/91/51/57/571915157.db2.gz MYJDBPTYUYAEOF-UHFFFAOYSA-N 0 0 167.212 0.213 10 0 ACAERN CN(CC(F)(F)F)c1nnc(N)o1 234268182 571915170 /nfs/dbraw/zinc/91/51/70/571915170.db2.gz WKBRGJBXRIFGRD-UHFFFAOYSA-N 0 0 196.132 0.650 10 0 ACAERN CCOC(=O)[C@H](N)C(C)(F)F 39244586 571915187 /nfs/dbraw/zinc/91/51/87/571915187.db2.gz CUDZXIJWCHSPFH-BYPYZUCNSA-N 0 0 167.155 0.532 10 0 ACAERN O[C@@H]1CCCC[C@@H]2O[C@H]21 39249285 571915205 /nfs/dbraw/zinc/91/52/05/571915205.db2.gz CFFJWXKNBGSSCZ-VQVTYTSYSA-N 0 0 128.171 0.689 10 0 ACAERN OCC1=C(CO)CCC1 39249470 571915252 /nfs/dbraw/zinc/91/52/52/571915252.db2.gz SILBRLVSIAKKDA-UHFFFAOYSA-N 0 0 128.171 0.452 10 0 ACAERN [NH3+][C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 687729327 571915266 /nfs/dbraw/zinc/91/52/66/571915266.db2.gz VJKVELXHHNHNKE-VAPHQMJDSA-N 0 0 194.278 0.638 10 0 ACAERN CC(=O)SC[C@H](C)O 39249075 571915338 /nfs/dbraw/zinc/91/53/38/571915338.db2.gz DYNKUFHDDLWEBQ-BYPYZUCNSA-N 0 0 134.200 0.647 10 0 ACAERN Cn1cc2c(cc1=O)CCCC2=O 39246716 571915348 /nfs/dbraw/zinc/91/53/48/571915348.db2.gz VTQKEJUOSYEWOR-UHFFFAOYSA-N 0 0 177.203 0.904 10 0 ACAERN CO[C@@H](C)C[C@H](CCO)C(C)=O 234731945 571915349 /nfs/dbraw/zinc/91/53/49/571915349.db2.gz LPAXJLVBLQLHFW-CBAPKCEASA-N 0 0 174.240 0.999 10 0 ACAERN CC1N=NC(=O)NC1(C)C 39238697 571915402 /nfs/dbraw/zinc/91/54/02/571915402.db2.gz KFRXSRIEUHRMEK-UHFFFAOYSA-N 0 0 141.174 0.454 10 0 ACAERN CCOC(=O)[C@](O)(C(C)C)[C@H](C)O 36448407 571915383 /nfs/dbraw/zinc/91/53/83/571915383.db2.gz XIFIDOWRCVQHNB-CBAPKCEASA-N 0 0 190.239 0.317 10 0 ACAERN Cc1cc(=O)[nH]c2c1c(=O)[nH]n2C 39243860 571915465 /nfs/dbraw/zinc/91/54/65/571915465.db2.gz CBAPYUSJCOEJNJ-UHFFFAOYSA-N 0 0 179.179 0.276 10 0 ACAERN CC[S@](=N)(=O)N(C)CCCOC 404558996 571916614 /nfs/dbraw/zinc/91/66/14/571916614.db2.gz AHUTYQYUPBSOLO-GFCCVEGCSA-N 0 0 194.300 0.936 10 0 ACAERN [NH3+][C@@H]1C[C@H]1NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 687729326 571915526 /nfs/dbraw/zinc/91/55/26/571915526.db2.gz VJKVELXHHNHNKE-SQXHDICFSA-N 0 0 194.278 0.638 10 0 ACAERN Cc1cccc2c[nH]c(=O)n12 39243943 571915535 /nfs/dbraw/zinc/91/55/35/571915535.db2.gz IAJVAZDBTRQNAM-UHFFFAOYSA-N 0 0 148.165 0.936 10 0 ACAERN C[N@@H+]1CC[C@@H](/C=C/CC(=O)[O-])C1 687678852 571915538 /nfs/dbraw/zinc/91/55/38/571915538.db2.gz CPOCIHNBJVDBEE-UFUPEUMYSA-N 0 0 169.224 0.969 10 0 ACAERN CON1OC[C@H](CO)C1(C)C 39278217 571919870 /nfs/dbraw/zinc/91/98/70/571919870.db2.gz XMGJJPDZWBIAMQ-LURJTMIESA-N 0 0 161.201 0.182 10 0 ACAERN OC1C2C3C2C2C1C32 39246990 571915602 /nfs/dbraw/zinc/91/56/02/571915602.db2.gz BPEGDEXYHXUVJN-UHFFFAOYSA-N 0 0 108.140 0.099 10 0 ACAERN COc1cccc(=O)c(N)c1 39246583 571915608 /nfs/dbraw/zinc/91/56/08/571915608.db2.gz ZPFWSBCXWVXKAC-UHFFFAOYSA-N 0 0 151.165 0.638 10 0 ACAERN CCC[C@H](CO)CCO 39239416 571915624 /nfs/dbraw/zinc/91/56/24/571915624.db2.gz LPEVSCRXBSHMOZ-ZETCQYMHSA-N 0 0 132.203 0.777 10 0 ACAERN CCc1[nH]c2[nH]c(=O)[nH]c(=O)c2c1C 39244318 571915635 /nfs/dbraw/zinc/91/56/35/571915635.db2.gz PQOGGYVVTTTWBI-UHFFFAOYSA-N 0 0 193.206 0.828 10 0 ACAERN Cc1cc(NN)nc(=S)[nH]1 39249872 571915639 /nfs/dbraw/zinc/91/56/39/571915639.db2.gz DMSDJBUVQYQFBI-UHFFFAOYSA-N 0 0 156.214 0.733 10 0 ACAERN CC1=CC(=O)NC1(C)C 39246822 571915647 /nfs/dbraw/zinc/91/56/47/571915647.db2.gz YFPCTGJPNIVERK-UHFFFAOYSA-N 0 0 125.171 0.841 10 0 ACAERN COC1=NC(C)(C)C(C)N=N1 39238699 571915656 /nfs/dbraw/zinc/91/56/56/571915656.db2.gz IVEPYIVYFPBHKL-UHFFFAOYSA-N 0 0 155.201 0.747 10 0 ACAERN OCC1=C(CO)CCCC1 39249469 571915658 /nfs/dbraw/zinc/91/56/58/571915658.db2.gz SHPXDJVVCODUMC-UHFFFAOYSA-N 0 0 142.198 0.842 10 0 ACAERN CCn1cc(-c2nc(CO)c[nH]2)cn1 234268112 571915690 /nfs/dbraw/zinc/91/56/90/571915690.db2.gz RDCLONQCOWXVLF-UHFFFAOYSA-N 0 0 192.222 0.785 10 0 ACAERN CN(C)NC1=NC(=O)c2ccccc21 39246741 571915705 /nfs/dbraw/zinc/91/57/05/571915705.db2.gz YKRMEJNMQDLUNG-UHFFFAOYSA-N 0 0 189.218 0.653 10 0 ACAERN [NH3+][C@@H]1C[C@@H]1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 687729324 571915706 /nfs/dbraw/zinc/91/57/06/571915706.db2.gz VJKVELXHHNHNKE-CHHOWFRJSA-N 0 0 194.278 0.638 10 0 ACAERN Cc1[nH]c2c(c1C)c(=O)[nH]c(=O)n2C 39244323 571915718 /nfs/dbraw/zinc/91/57/18/571915718.db2.gz XOUUOHWCLCMEFM-UHFFFAOYSA-N 0 0 193.206 0.172 10 0 ACAERN Cn1ncn2cccc2c1=O 39250243 571915750 /nfs/dbraw/zinc/91/57/50/571915750.db2.gz XZNHIQSUBVJRAW-UHFFFAOYSA-N 0 0 149.153 0.033 10 0 ACAERN CC(=O)[C@H](O)c1ccncc1 39245540 571915724 /nfs/dbraw/zinc/91/57/24/571915724.db2.gz DPSFGAFCCQXPTR-QMMMGPOBSA-N 0 0 151.165 0.704 10 0 ACAERN CC(=O)[C@@H](O)c1ccncc1 39245541 571915726 /nfs/dbraw/zinc/91/57/26/571915726.db2.gz DPSFGAFCCQXPTR-MRVPVSSYSA-N 0 0 151.165 0.704 10 0 ACAERN NC(=O)c1cccc(Cl)c1C(N)=O 39249366 571915728 /nfs/dbraw/zinc/91/57/28/571915728.db2.gz WSCBKJKSJZLMQD-UHFFFAOYSA-N 0 0 198.609 0.538 10 0 ACAERN CCON(CC)S(=O)(=O)C(C)C 401300939 571915730 /nfs/dbraw/zinc/91/57/30/571915730.db2.gz QPRAMAOFYAZPEZ-UHFFFAOYSA-N 0 0 195.284 0.998 10 0 ACAERN CC(=O)c1n[nH]nc1C(C)(C)O 39239132 571915733 /nfs/dbraw/zinc/91/57/33/571915733.db2.gz MWIHVBIOGHIQRO-UHFFFAOYSA-N 0 0 169.184 0.235 10 0 ACAERN Cc1[nH]c(=O)nc2c(O)cccc12 39239280 571915777 /nfs/dbraw/zinc/91/57/77/571915777.db2.gz HGILBKBKRPCILM-UHFFFAOYSA-N 0 0 176.175 0.937 10 0 ACAERN COc1ccc2c[nH]c(=O)n2n1 39243944 571915783 /nfs/dbraw/zinc/91/57/83/571915783.db2.gz PBIUXZUZEUGQLX-UHFFFAOYSA-N 0 0 165.152 0.031 10 0 ACAERN CC(=O)[C@@H](C(N)=O)c1ccccc1 39244543 571915787 /nfs/dbraw/zinc/91/57/87/571915787.db2.gz FBISRXJSJBLOHX-SECBINFHSA-N 0 0 177.203 0.845 10 0 ACAERN CCCP(CO)CO 39239070 571915813 /nfs/dbraw/zinc/91/58/13/571915813.db2.gz AWTRTQJROZBHSJ-UHFFFAOYSA-N 0 0 136.131 0.778 10 0 ACAERN CC1=NN2C=NNC2=NC1(C)C 39238710 571915818 /nfs/dbraw/zinc/91/58/18/571915818.db2.gz KLABHKLXMHHNFW-UHFFFAOYSA-N 0 0 165.200 0.359 10 0 ACAERN [NH3+][C@@H]1C[C@@H]1NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 687729325 571916624 /nfs/dbraw/zinc/91/66/24/571916624.db2.gz VJKVELXHHNHNKE-LRPJSKTQSA-N 0 0 194.278 0.638 10 0 ACAERN C[C@H](CNC(=O)C(F)F)[S@@](C)=O 235461585 571915846 /nfs/dbraw/zinc/91/58/46/571915846.db2.gz PWSBTKBJZYGNRD-LJEIHNFPSA-N 0 0 199.222 0.135 10 0 ACAERN CCCSc1c[nH]c(=O)[nH]c1=O 39243789 571915829 /nfs/dbraw/zinc/91/58/29/571915829.db2.gz UPBIRWIJXLAXBK-UHFFFAOYSA-N 0 0 186.236 0.565 10 0 ACAERN Cc1nnc(CNC[C@@H](C)[NH+](C)C)o1 235463111 571915873 /nfs/dbraw/zinc/91/58/73/571915873.db2.gz CUIGXWONDXYVIY-SSDOTTSWSA-N 0 0 198.270 0.418 10 0 ACAERN CCSc1c(C)[nH]c(=O)[nH]c1=O 39243795 571915911 /nfs/dbraw/zinc/91/59/11/571915911.db2.gz PRPHLSSVBKLZPG-UHFFFAOYSA-N 0 0 186.236 0.484 10 0 ACAERN CCOC(=O)/C=C/S(C)(=O)=O 145471004 571915969 /nfs/dbraw/zinc/91/59/69/571915969.db2.gz CGFRQRSEFGAYPC-SNAWJCMRSA-N 0 0 178.209 0.108 10 0 ACAERN C[C@H]1O[C@@H]1CCO 39251937 571916145 /nfs/dbraw/zinc/91/61/45/571916145.db2.gz OXZLFECMTPZVNH-RFZPGFLSSA-N 0 0 102.133 0.156 10 0 ACAERN CCN(CC)C(=O)CN1CCCN1 400308478 571916154 /nfs/dbraw/zinc/91/61/54/571916154.db2.gz JTUHVPFTYGJZRU-UHFFFAOYSA-N 0 0 185.271 0.065 10 0 ACAERN C[C@@H]1CC/C(=C2\CC(=O)NC2=O)CO1 401473809 571916175 /nfs/dbraw/zinc/91/61/75/571916175.db2.gz QGFKLOIUGQFPPP-VALLEEFXSA-N 0 0 195.218 0.528 10 0 ACAERN CCN(C)C(=O)NCC1(O)CCC1 131293628 571916183 /nfs/dbraw/zinc/91/61/83/571916183.db2.gz IAHJRTUXIOBGRH-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN CC[C@H](CO)CCO 39258934 571916214 /nfs/dbraw/zinc/91/62/14/571916214.db2.gz CYVMBANVYOZFIG-LURJTMIESA-N 0 0 118.176 0.387 10 0 ACAERN NNC(=S)NC(=O)c1ccccc1 39261759 571916227 /nfs/dbraw/zinc/91/62/27/571916227.db2.gz XGIJGFOQLCYLCE-UHFFFAOYSA-N 0 0 195.247 0.165 10 0 ACAERN CCNC(=O)CSCC(=O)CC 300772336 571916255 /nfs/dbraw/zinc/91/62/55/571916255.db2.gz QSUYGBCQDVGIEN-UHFFFAOYSA-N 0 0 189.280 0.835 10 0 ACAERN OCc1[nH]cnc1Cl 39261708 571916319 /nfs/dbraw/zinc/91/63/19/571916319.db2.gz ORELAXXENLYSTG-UHFFFAOYSA-N 0 0 132.550 0.555 10 0 ACAERN C[C@H](O)S(=O)(=O)c1ccccc1 39259758 571916597 /nfs/dbraw/zinc/91/65/97/571916597.db2.gz RDHPONDPNVPGSF-SSDOTTSWSA-N 0 0 186.232 0.799 10 0 ACAERN O[C@@H]1CC[C@H]2C=C[C@@H](C1)O2 39262119 571916333 /nfs/dbraw/zinc/91/63/33/571916333.db2.gz JYKOSNIUPDKBNI-CSMHCCOUSA-N 0 0 140.182 0.855 10 0 ACAERN C[C@@H]1CCCC(=O)[C@@H]1O 39253584 571916345 /nfs/dbraw/zinc/91/63/45/571916345.db2.gz XCHUFZRLYDMTAJ-IYSWYEEDSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@H]1CCCC(=O)[C@@H]1O 39253585 571916652 /nfs/dbraw/zinc/91/66/52/571916652.db2.gz XCHUFZRLYDMTAJ-CAHLUQPWSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@@H](c1ccccc1N)[C@@H]([NH3+])C(=O)[O-] 39258416 571916372 /nfs/dbraw/zinc/91/63/72/571916372.db2.gz APFFHVTUFHSGHS-IMTBSYHQSA-N 0 0 194.234 0.784 10 0 ACAERN CNC(=O)OCCNC(=O)SC 687729201 571916391 /nfs/dbraw/zinc/91/63/91/571916391.db2.gz FSMFQVKBGVFUDX-UHFFFAOYSA-N 0 0 192.240 0.415 10 0 ACAERN Cc1ccc(C(=O)NC(N)=S)cc1 39261817 571916395 /nfs/dbraw/zinc/91/63/95/571916395.db2.gz RMGQXVZEZAISOU-UHFFFAOYSA-N 0 0 194.259 0.968 10 0 ACAERN CC(C)[N@@H+]1[C@@H](C)C[C@@H]1C(=O)[O-] 39258613 571916398 /nfs/dbraw/zinc/91/63/98/571916398.db2.gz GQPCGAAUOCDIJZ-NKWVEPMBSA-N 0 0 157.213 0.942 10 0 ACAERN C[C@@H](c1ccccc1N)[C@H]([NH3+])C(=O)[O-] 39258414 571916421 /nfs/dbraw/zinc/91/64/21/571916421.db2.gz APFFHVTUFHSGHS-RCOVLWMOSA-N 0 0 194.234 0.784 10 0 ACAERN C[N@@H+]1CC[C@H](/C=C(/F)C(=O)[O-])C1 687679451 571916447 /nfs/dbraw/zinc/91/64/47/571916447.db2.gz VIHWBWLTZMKTSB-LTYDNXFVSA-N 0 0 173.187 0.876 10 0 ACAERN CNC(=O)Nc1nnc(Cl)s1 39262170 571916512 /nfs/dbraw/zinc/91/65/12/571916512.db2.gz FDTJMRBFDZUMID-UHFFFAOYSA-N 0 0 192.631 0.943 10 0 ACAERN COCCOCCCOCC(C)=O 234735644 571916525 /nfs/dbraw/zinc/91/65/25/571916525.db2.gz DIVWUMQPDQKGQK-UHFFFAOYSA-N 0 0 190.239 0.645 10 0 ACAERN C/C=C/C(=O)N(C)CCCO 300772689 571916526 /nfs/dbraw/zinc/91/65/26/571916526.db2.gz QXCJUVYYTHVSCF-HWKANZROSA-N 0 0 157.213 0.403 10 0 ACAERN O[C@@H]1CC[C@@H]2O[C@@H]2C1 39257161 571916531 /nfs/dbraw/zinc/91/65/31/571916531.db2.gz OULAQVCZRNCPNC-NGJCXOISSA-N 0 0 114.144 0.299 10 0 ACAERN C[C@@H]1O[C@H]1CCO 39251936 571916532 /nfs/dbraw/zinc/91/65/32/571916532.db2.gz OXZLFECMTPZVNH-WHFBIAKZSA-N 0 0 102.133 0.156 10 0 ACAERN OC/C=C/CC[NH+]1CCOCC1 687679269 571916673 /nfs/dbraw/zinc/91/66/73/571916673.db2.gz WOXOUBDWPDEBAS-HNQUOIGGSA-N 0 0 171.240 0.257 10 0 ACAERN CO[C@@H](C)C[C@H](O)Cc1cn(C)nn1 234734700 571916546 /nfs/dbraw/zinc/91/65/46/571916546.db2.gz QMLDZCDEFKZNEU-CBAPKCEASA-N 0 0 199.254 0.144 10 0 ACAERN Nc1nc(=S)c(=S)[nH][nH]1 39252070 571916559 /nfs/dbraw/zinc/91/65/59/571916559.db2.gz JRNMZVGULNHXBV-UHFFFAOYSA-N 0 0 160.227 0.405 10 0 ACAERN CC(=O)N/C=C/SC(C)=O 39255340 571916655 /nfs/dbraw/zinc/91/66/55/571916655.db2.gz FCQOPAQKHIKFAE-ONEGZZNKSA-N 0 0 159.210 0.873 10 0 ACAERN CCOC(=O)OC[C@@H](C)O 139304352 571916773 /nfs/dbraw/zinc/91/67/73/571916773.db2.gz LXWSUJHHSVHFJC-RXMQYKEDSA-N 0 0 148.158 0.540 10 0 ACAERN CCCC(=O)Nc1cncc(N)n1 39256080 571916779 /nfs/dbraw/zinc/91/67/79/571916779.db2.gz ZDKWOFNZQCSAHW-UHFFFAOYSA-N 0 0 180.211 0.797 10 0 ACAERN Cc1ccc2nc[nH]c(=O)c2c1N 39257432 571916829 /nfs/dbraw/zinc/91/68/29/571916829.db2.gz IKFQIMCGUPGZGW-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN C[C@@H]1CCCC(=O)[C@H]1O 39253586 571916882 /nfs/dbraw/zinc/91/68/82/571916882.db2.gz XCHUFZRLYDMTAJ-VDTYLAMSSA-N 0 0 128.171 0.736 10 0 ACAERN CNC(=O)NC1N=NC(=S)S1 39262171 571916886 /nfs/dbraw/zinc/91/68/86/571916886.db2.gz NMTHPILYEAYSFR-UHFFFAOYSA-N 0 0 190.253 0.578 10 0 ACAERN CC1=C(C)C1CO 39256272 571916895 /nfs/dbraw/zinc/91/68/95/571916895.db2.gz HXVBFRLIDBYJMF-UHFFFAOYSA-N 0 0 98.145 0.945 10 0 ACAERN CO[C@@](O)(CC(C)=O)C(F)F 39254628 571916936 /nfs/dbraw/zinc/91/69/36/571916936.db2.gz XBBJOVJVRNWXRJ-LURJTMIESA-N 0 0 168.139 0.566 10 0 ACAERN CC(C)[N@@H+]1[C@@H](C)C[C@H]1C(=O)[O-] 39258615 571916997 /nfs/dbraw/zinc/91/69/97/571916997.db2.gz GQPCGAAUOCDIJZ-BQBZGAKWSA-N 0 0 157.213 0.942 10 0 ACAERN C[C@H](CNC(=O)C(F)F)[S@](C)=O 235461607 571917003 /nfs/dbraw/zinc/91/70/03/571917003.db2.gz PWSBTKBJZYGNRD-BAVBESHTSA-N 0 0 199.222 0.135 10 0 ACAERN C[C@@]([NH3+])(Cc1ccccc1N)C(=O)[O-] 39258394 571917024 /nfs/dbraw/zinc/91/70/24/571917024.db2.gz DNLBZMQZEYQZHM-SNVBAGLBSA-N 0 0 194.234 0.613 10 0 ACAERN NNc1ccc2c(c1)NC(=O)CO2 39259914 571917028 /nfs/dbraw/zinc/91/70/28/571917028.db2.gz RSOKZPMQRBCDNA-UHFFFAOYSA-N 0 0 179.179 0.303 10 0 ACAERN CC[C@@](C)(CO)CCO 39252276 571917032 /nfs/dbraw/zinc/91/70/32/571917032.db2.gz RAGADMCTGXFOFR-SSDOTTSWSA-N 0 0 132.203 0.777 10 0 ACAERN CCCCOC(=O)NC(N)=S 39257762 571917224 /nfs/dbraw/zinc/91/72/24/571917224.db2.gz IXLUWWMEYGVLGA-UHFFFAOYSA-N 0 0 176.241 0.756 10 0 ACAERN CCCN(C=O)CC 39255681 571917234 /nfs/dbraw/zinc/91/72/34/571917234.db2.gz IXVFRBGOUFYPHX-UHFFFAOYSA-N 0 0 115.176 0.875 10 0 ACAERN CC[NH2+]Cc1ncccc1C(=O)OC 300773328 571917250 /nfs/dbraw/zinc/91/72/50/571917250.db2.gz QHBKETRJHUXWAF-UHFFFAOYSA-N 0 0 194.234 0.978 10 0 ACAERN CC(=O)N[C@@H]1C=C[C@H](O)CC1 139305654 571917254 /nfs/dbraw/zinc/91/72/54/571917254.db2.gz RBYAFDOWKBZZEJ-SFYZADRCSA-N 0 0 155.197 0.202 10 0 ACAERN C[C@H](C[NH+]1CC(CO)C1)n1cccn1 235457031 571917263 /nfs/dbraw/zinc/91/72/63/571917263.db2.gz KYOAAWQTXRIQII-SECBINFHSA-N 0 0 195.266 0.368 10 0 ACAERN COC[C@H]([NH2+][C@H](C)C1CC1)C(=O)[O-] 234734224 571917289 /nfs/dbraw/zinc/91/72/89/571917289.db2.gz HMJCHXOJCGWZIN-SVRRBLITSA-N 0 0 187.239 0.474 10 0 ACAERN CC(=O)N[C@@H]1C=C[C@@H](O)CC1 139305425 571917339 /nfs/dbraw/zinc/91/73/39/571917339.db2.gz RBYAFDOWKBZZEJ-HTQZYQBOSA-N 0 0 155.197 0.202 10 0 ACAERN CCN1CCCN1 39254358 571917343 /nfs/dbraw/zinc/91/73/43/571917343.db2.gz KFMUXFQJUKRXFB-UHFFFAOYSA-N 0 0 100.165 0.217 10 0 ACAERN 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182.223 0.645 10 0 ACAERN CCn1nncc1C[C@H](C)CO 300774733 571919590 /nfs/dbraw/zinc/91/95/90/571919590.db2.gz RUPPFDZDLWVTSX-ZETCQYMHSA-N 0 0 169.228 0.469 10 0 ACAERN CCOC(=O)C1=C(O)[C@H](C)CS1 39271702 571919607 /nfs/dbraw/zinc/91/96/07/571919607.db2.gz FQCOYAACDCKQLL-IYSWYEEDSA-N 0 0 188.248 0.870 10 0 ACAERN C[C@H](CO)Cn1cnc(C=O)c1 235484350 571919661 /nfs/dbraw/zinc/91/96/61/571919661.db2.gz DJXXOGMKNXUZBR-ZETCQYMHSA-N 0 0 168.196 0.324 10 0 ACAERN O=C1CCCC[C@@]12CO2 39269514 571919690 /nfs/dbraw/zinc/91/96/90/571919690.db2.gz OFPLSHXOCUTPMR-SSDOTTSWSA-N 0 0 126.155 0.899 10 0 ACAERN CO[C@@H](C)CNCc1nnc(C)o1 234738890 571919700 /nfs/dbraw/zinc/91/97/00/571919700.db2.gz ONUVNNOEZWJDRW-LURJTMIESA-N 0 0 185.227 0.503 10 0 ACAERN COC1CC([NH2+][C@@H](C(=O)[O-])C2CC2)C1 234738981 571919890 /nfs/dbraw/zinc/91/98/90/571919890.db2.gz OFLLUZPYFMVCBW-AMDVSUOASA-N 0 0 199.250 0.617 10 0 ACAERN C[C@@H](O)NC(=O)c1ccccc1O 139417183 571919780 /nfs/dbraw/zinc/91/97/80/571919780.db2.gz 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/nfs/dbraw/zinc/91/99/73/571919973.db2.gz XJTXTAXBACZMBN-JTQLQIEISA-N 0 0 193.202 0.273 10 0 ACAERN O[C@@H]1NC=CC=C1Br 687729548 571919978 /nfs/dbraw/zinc/91/99/78/571919978.db2.gz PXFFXSBGEVILLU-YFKPBYRVSA-N 0 0 176.013 0.701 10 0 ACAERN COC(=O)C=Cc1cccc(=O)[nH]1 687679680 571919982 /nfs/dbraw/zinc/91/99/82/571919982.db2.gz XVZRRDQXQNNDGC-WAYWQWQTSA-N 0 0 179.175 0.973 10 0 ACAERN C[C@H](F)[C@@H](C)O 39275611 571920008 /nfs/dbraw/zinc/92/00/08/571920008.db2.gz KUOMEPXVIPTJJX-IUYQGCFVSA-N 0 0 92.113 0.725 10 0 ACAERN OC[C@H]1CCCc2nccnc21 39270367 571920029 /nfs/dbraw/zinc/92/00/29/571920029.db2.gz WVWSZDVJFGXLPX-SSDOTTSWSA-N 0 0 164.208 0.889 10 0 ACAERN C[C@@H]1C[C@H](N(C)C#N)CO1 401494834 571920032 /nfs/dbraw/zinc/92/00/32/571920032.db2.gz UFPQWSZMBVASQX-RQJHMYQMSA-N 0 0 140.186 0.577 10 0 ACAERN CC1(C)C[C@@H]2NC(=O)N[C@H]21 39269962 571920086 /nfs/dbraw/zinc/92/00/86/571920086.db2.gz SIRAZKKMUVXFJE-CRCLSJGQSA-N 0 0 140.186 0.466 10 0 ACAERN CON(OC)C(C)(C)CO 39278215 571920091 /nfs/dbraw/zinc/92/00/91/571920091.db2.gz USZBXLPTJJFXFF-UHFFFAOYSA-N 0 0 149.190 0.182 10 0 ACAERN CN(C)c1cccc(N)c1C(N)=O 39278991 571920108 /nfs/dbraw/zinc/92/01/08/571920108.db2.gz HOWHTZHTGFDSBK-UHFFFAOYSA-N 0 0 179.223 0.434 10 0 ACAERN C=C=CC(C)(C)[C@H]([NH3+])C(=O)[O-] 139376936 571920119 /nfs/dbraw/zinc/92/01/19/571920119.db2.gz BEFUFPUMGNJZEV-ZCFIWIBFSA-N 0 0 155.197 0.766 10 0 ACAERN CC1COCOC1 39269858 571920133 /nfs/dbraw/zinc/92/01/33/571920133.db2.gz QJQAWQSNMXLUDF-UHFFFAOYSA-N 0 0 102.133 0.627 10 0 ACAERN CC[C@@](C)(O)CSCC(=O)NC 300776115 571920144 /nfs/dbraw/zinc/92/01/44/571920144.db2.gz SKWMZEDHLGOKLP-MRVPVSSYSA-N 0 0 191.296 0.627 10 0 ACAERN C[C@H]1C[C@H](N(C)C#N)CO1 401494831 571920159 /nfs/dbraw/zinc/92/01/59/571920159.db2.gz UFPQWSZMBVASQX-BQBZGAKWSA-N 0 0 140.186 0.577 10 0 ACAERN CO[C@H](C1CC1)[C@@H](O)[C@@H]1CCOC1 133282087 571920183 /nfs/dbraw/zinc/92/01/83/571920183.db2.gz HVDPEDNBNDQGJL-KXUCPTDWSA-N 0 0 186.251 0.809 10 0 ACAERN C[C@H]1CCCO[C@H]1O 39274537 571920217 /nfs/dbraw/zinc/92/02/17/571920217.db2.gz JWGPMVVASPXRLV-NTSWFWBYSA-N 0 0 116.160 0.751 10 0 ACAERN C[C@@H]1C[C@H](O)[C@@H](C)C(=O)O1 139461618 571920263 /nfs/dbraw/zinc/92/02/63/571920263.db2.gz QJVJFGGHGAAQJW-PBXRRBTRSA-N 0 0 144.170 0.319 10 0 ACAERN CC[C@](C)(O)CSCC(=O)NC 300776117 571920295 /nfs/dbraw/zinc/92/02/95/571920295.db2.gz SKWMZEDHLGOKLP-QMMMGPOBSA-N 0 0 191.296 0.627 10 0 ACAERN CC1(C)C(=O)C[C@H]1CCO 139496191 571920311 /nfs/dbraw/zinc/92/03/11/571920311.db2.gz ZICFUCFBRFBRDM-ZCFIWIBFSA-N 0 0 142.198 0.984 10 0 ACAERN COC[C@H]([NH2+]CCC1CC1)C(=O)[O-] 234737980 571920325 /nfs/dbraw/zinc/92/03/25/571920325.db2.gz YIARQSFPXGWDIY-QMMMGPOBSA-N 0 0 187.239 0.476 10 0 ACAERN COc1cc(NCCCO)nn1C 300774864 571920330 /nfs/dbraw/zinc/92/03/30/571920330.db2.gz LIAAYXZGNGXWEU-UHFFFAOYSA-N 0 0 185.227 0.223 10 0 ACAERN Cc1c(C)n(C)[nH]c1=O 39270337 571920332 /nfs/dbraw/zinc/92/03/32/571920332.db2.gz CGNLITUXFQASMN-UHFFFAOYSA-N 0 0 126.159 0.330 10 0 ACAERN Cc1ccncc1CNC1COC1 135466233 571920345 /nfs/dbraw/zinc/92/03/45/571920345.db2.gz XYEIIIXRHOEWDT-UHFFFAOYSA-N 0 0 178.235 0.878 10 0 ACAERN O=C1CNCCc2ncccc21 139404216 571920348 /nfs/dbraw/zinc/92/03/48/571920348.db2.gz ZGZPNEWXPBHBFZ-UHFFFAOYSA-N 0 0 162.192 0.410 10 0 ACAERN CC(=O)NC(=O)c1ccccn1 39274325 571920350 /nfs/dbraw/zinc/92/03/50/571920350.db2.gz NDZZRJKQZVYJLY-UHFFFAOYSA-N 0 0 164.164 0.358 10 0 ACAERN C/C=C/C(=O)OCCO 39276241 571920358 /nfs/dbraw/zinc/92/03/58/571920358.db2.gz UBYWYEGPDNYPHZ-NSCUHMNNSA-N 0 0 130.143 0.098 10 0 ACAERN Cc1nc(CN[C@@H](C)[C@H](C)CO)no1 235467827 571920378 /nfs/dbraw/zinc/92/03/78/571920378.db2.gz HCQXNUKXTUPKKH-RQJHMYQMSA-N 0 0 199.254 0.485 10 0 ACAERN C[C@@H]1CCCO[C@H]1O 39274536 571920405 /nfs/dbraw/zinc/92/04/05/571920405.db2.gz JWGPMVVASPXRLV-PHDIDXHHSA-N 0 0 116.160 0.751 10 0 ACAERN CCn1nncc1[C@@H](O)C[C@@H](C)OC 300776099 571920427 /nfs/dbraw/zinc/92/04/27/571920427.db2.gz AQAHASNHFDTFCM-APPZFPTMSA-N 0 0 199.254 0.756 10 0 ACAERN COC(=O)[C@@H]1OCCCCC1=O 139487756 571920831 /nfs/dbraw/zinc/92/08/31/571920831.db2.gz DDBBIBOHPQMWKN-SSDOTTSWSA-N 0 0 172.180 0.298 10 0 ACAERN COC[C@@H]([NH2+][C@@H]1CC1(C)C)C(=O)[O-] 234737626 571920481 /nfs/dbraw/zinc/92/04/81/571920481.db2.gz LOCYIZYJCXHINW-RNFRBKRXSA-N 0 0 187.239 0.474 10 0 ACAERN COC(=O)C=Cc1cc[nH]c(=O)c1 687679678 571920493 /nfs/dbraw/zinc/92/04/93/571920493.db2.gz BKYNKXQNQIAKHV-IHWYPQMZSA-N 0 0 179.175 0.973 10 0 ACAERN C[C@H](C[NH+](C)C)N/C=C/C(=O)[O-] 235469553 571920513 /nfs/dbraw/zinc/92/05/13/571920513.db2.gz GFDDUKLCPHYXAC-SMMXGFFBSA-N 0 0 172.228 0.124 10 0 ACAERN Nc1nc2cnnn2c2ccsc12 39269008 571920520 /nfs/dbraw/zinc/92/05/20/571920520.db2.gz NFTACOWMHIEIBI-UHFFFAOYSA-N 0 0 191.219 0.921 10 0 ACAERN C[C@H](CO)[C@H](C)[NH2+]C/C=C/C(=O)[O-] 235464928 571920532 /nfs/dbraw/zinc/92/05/32/571920532.db2.gz FOTCHTWZWVYFOI-ZGNIKFQOSA-N 0 0 187.239 0.234 10 0 ACAERN C[C@H](CO)C1(C)OCCO1 39268890 571920533 /nfs/dbraw/zinc/92/05/33/571920533.db2.gz MQHNVJKNWMASJO-ZCFIWIBFSA-N 0 0 146.186 0.378 10 0 ACAERN C[C@@H]1C[C@@H](N(C)C#N)CO1 401494833 571920839 /nfs/dbraw/zinc/92/08/39/571920839.db2.gz UFPQWSZMBVASQX-RNFRBKRXSA-N 0 0 140.186 0.577 10 0 ACAERN CC(=O)OC1(C(C)=O)CC1 39277560 571920537 /nfs/dbraw/zinc/92/05/37/571920537.db2.gz IOOFFCFIXZPNJN-UHFFFAOYSA-N 0 0 142.154 0.671 10 0 ACAERN C/C=C/[C@@H](O)CC(=O)OC 39277689 571920557 /nfs/dbraw/zinc/92/05/57/571920557.db2.gz BTXFAUMOGLPUPB-FCJGRKLLSA-N 0 0 144.170 0.487 10 0 ACAERN CCOC(=O)Nc1cc(=O)[nH]c(=O)[nH]1 39279450 571920567 /nfs/dbraw/zinc/92/05/67/571920567.db2.gz RCSUJAUCCRMJMQ-UHFFFAOYSA-N 0 0 199.166 0.044 10 0 ACAERN COC[C@@H]([NH2+][C@H]1CC=CCC1)C(=O)[O-] 234738074 571920583 /nfs/dbraw/zinc/92/05/83/571920583.db2.gz DVAVVRDNBCTQCO-DTWKUNHWSA-N 0 0 199.250 0.784 10 0 ACAERN C[C@H](O)NC(=O)c1ccccc1O 139417041 571920589 /nfs/dbraw/zinc/92/05/89/571920589.db2.gz FWGFWDQVWSGXPN-LURJTMIESA-N 0 0 181.191 0.460 10 0 ACAERN CCONC(=O)OC 39275973 571920606 /nfs/dbraw/zinc/92/06/06/571920606.db2.gz QPJANUYQUVTYKV-UHFFFAOYSA-N 0 0 119.120 0.294 10 0 ACAERN CCCn1nncc1NC[C@H](C)O 300777322 571920614 /nfs/dbraw/zinc/92/06/14/571920614.db2.gz AEGXMYMDCRXPMH-ZETCQYMHSA-N 0 0 184.243 0.481 10 0 ACAERN CC[C@]1(C)NC(=S)NC1=S 39279187 571920630 /nfs/dbraw/zinc/92/06/30/571920630.db2.gz ZIIQNIOFSKNSAF-LURJTMIESA-N 0 0 174.294 0.960 10 0 ACAERN CO[C@@H](C)CNCc1noc(C)n1 234739006 571920639 /nfs/dbraw/zinc/92/06/39/571920639.db2.gz JJELVFVSSOTGBS-LURJTMIESA-N 0 0 185.227 0.503 10 0 ACAERN O=C1CCC[C@H]2COC(=O)[C@@H]12 39274476 571920640 /nfs/dbraw/zinc/92/06/40/571920640.db2.gz XRAZJLVRJJKZLO-CAHLUQPWSA-N 0 0 154.165 0.529 10 0 ACAERN COCC[C@H](CO)NCC(F)F 300776980 571920645 /nfs/dbraw/zinc/92/06/45/571920645.db2.gz STCUPWNQNXBRNM-ZCFIWIBFSA-N 0 0 183.198 0.239 10 0 ACAERN C[C@H](CO)C[C@@](C)(C[NH3+])C(=O)[O-] 235481711 571920655 /nfs/dbraw/zinc/92/06/55/571920655.db2.gz AAMGXSIIYATYLB-XPUUQOCRSA-N 0 0 175.228 0.055 10 0 ACAERN O=C1CCCC[C@]12CO2 39269515 571920704 /nfs/dbraw/zinc/92/07/04/571920704.db2.gz OFPLSHXOCUTPMR-ZETCQYMHSA-N 0 0 126.155 0.899 10 0 ACAERN O=S1(=O)CCC[C@H]1/C=C/CO 687679570 571920758 /nfs/dbraw/zinc/92/07/58/571920758.db2.gz BGJCHBOZHBXCHY-RCYFRSRISA-N 0 0 176.237 0.112 10 0 ACAERN CC1(C)C(=O)C[C@@H]1CCO 139496323 571920797 /nfs/dbraw/zinc/92/07/97/571920797.db2.gz ZICFUCFBRFBRDM-LURJTMIESA-N 0 0 142.198 0.984 10 0 ACAERN COCC[C@@H](CO)NCC(F)F 300776978 571920801 /nfs/dbraw/zinc/92/08/01/571920801.db2.gz STCUPWNQNXBRNM-LURJTMIESA-N 0 0 183.198 0.239 10 0 ACAERN CCn1nncc1[C@H](O)C[C@H](C)OC 300776104 571920812 /nfs/dbraw/zinc/92/08/12/571920812.db2.gz AQAHASNHFDTFCM-IONNQARKSA-N 0 0 199.254 0.756 10 0 ACAERN COC(=O)C1=C(O)C[C@@H](C)S1 39339708 571921323 /nfs/dbraw/zinc/92/13/23/571921323.db2.gz HPVGHDJIQPDQNN-XINAWCOVSA-N 0 0 174.221 0.623 10 0 ACAERN CCn1nncc1C[C@@H](C)CO 300774288 571920882 /nfs/dbraw/zinc/92/08/82/571920882.db2.gz RUPPFDZDLWVTSX-SSDOTTSWSA-N 0 0 169.228 0.469 10 0 ACAERN Cc1nc2nccnc2c(=O)o1 39319919 571921192 /nfs/dbraw/zinc/92/11/92/571921192.db2.gz ZCKGTAVIBZUOHQ-UHFFFAOYSA-N 0 0 163.136 0.286 10 0 ACAERN C=C=CC(C)(C)[C@@H]([NH3+])C(=O)[O-] 139377067 571920919 /nfs/dbraw/zinc/92/09/19/571920919.db2.gz BEFUFPUMGNJZEV-LURJTMIESA-N 0 0 155.197 0.766 10 0 ACAERN NC1=Cc2cccc(N)c2S1(=O)=O 139389052 571921358 /nfs/dbraw/zinc/92/13/58/571921358.db2.gz RLLVOCVGIHQWBJ-UHFFFAOYSA-N 0 0 196.231 0.313 10 0 ACAERN COC(OC)c1nnc(C)cc1N 39335481 571920997 /nfs/dbraw/zinc/92/09/97/571920997.db2.gz UPVXPDYLBZSFNS-UHFFFAOYSA-N 0 0 183.211 0.659 10 0 ACAERN COC(=O)C=Cc1ccc(=O)[nH]c1 687679679 571921366 /nfs/dbraw/zinc/92/13/66/571921366.db2.gz XOEQVUQSAMZHBJ-HYXAFXHYSA-N 0 0 179.175 0.973 10 0 ACAERN C[NH+](C)Cc1ncncc1[O-] 39338678 571921068 /nfs/dbraw/zinc/92/10/68/571921068.db2.gz RAQBEWWYTDYSEP-UHFFFAOYSA-N 0 0 153.185 0.244 10 0 ACAERN O=C1NC[C@@H]2COc3ccccc3N12 39318426 571921080 /nfs/dbraw/zinc/92/10/80/571921080.db2.gz REWMLDSWBGPUNP-SSDOTTSWSA-N 0 0 190.202 0.977 10 0 ACAERN C[C@@H](O)C(C)(C)[C@@H](C)O 39333300 571921118 /nfs/dbraw/zinc/92/11/18/571921118.db2.gz FVSGQDYLPCUSNF-PHDIDXHHSA-N 0 0 132.203 0.774 10 0 ACAERN CC1=CC(C)(C)[C@H](O)OC1=O 39342170 571921124 /nfs/dbraw/zinc/92/11/24/571921124.db2.gz HDTXCKFYECDKDT-SSDOTTSWSA-N 0 0 156.181 0.834 10 0 ACAERN CCCC1=NC(=O)C(C(N)=O)N1 39334635 571921129 /nfs/dbraw/zinc/92/11/29/571921129.db2.gz IYLYFPVCVORRGD-UHFFFAOYSA-N 0 0 169.184 0.167 10 0 ACAERN CC(C)C1=NC(=O)C(C(N)=O)N1 39334637 571921152 /nfs/dbraw/zinc/92/11/52/571921152.db2.gz GSZJQUZFWRHLBU-UHFFFAOYSA-N 0 0 169.184 0.338 10 0 ACAERN CN(CCCO)c1ncc(N)s1 300781490 571921370 /nfs/dbraw/zinc/92/13/70/571921370.db2.gz VAWVOLQVZPVLBV-UHFFFAOYSA-N 0 0 187.268 0.544 10 0 ACAERN COC(=O)C1=C(O)C[C@@H](C)S1 39339706 571921239 /nfs/dbraw/zinc/92/12/39/571921239.db2.gz HPVGHDJIQPDQNN-INEUFUBQSA-N 0 0 174.221 0.623 10 0 ACAERN CO[C@@H](C)[C@](C)(O)Cc1cn(C)nn1 234738935 571921354 /nfs/dbraw/zinc/92/13/54/571921354.db2.gz YOTLLNYUOVTFPF-IONNQARKSA-N 0 0 199.254 0.144 10 0 ACAERN COC[C@H]([NH2+][C@H]1CC1(C)C)C(=O)[O-] 234740627 571921274 /nfs/dbraw/zinc/92/12/74/571921274.db2.gz LOCYIZYJCXHINW-BQBZGAKWSA-N 0 0 187.239 0.474 10 0 ACAERN CC(=O)[C@@]1(Cl)C[C@@H](C)OC1=O 39318935 571921291 /nfs/dbraw/zinc/92/12/91/571921291.db2.gz BNBZNJBAUQNLTR-FBCQKBJTSA-N 0 0 176.599 0.888 10 0 ACAERN CCCNC(=S)NC(N)=S 39320788 571921318 /nfs/dbraw/zinc/92/13/18/571921318.db2.gz ZQCGYZAVPBCDRE-UHFFFAOYSA-N 0 0 177.298 0.104 10 0 ACAERN CN1CC(=O)N(CCCCF)C1=O 348361510 571921325 /nfs/dbraw/zinc/92/13/25/571921325.db2.gz DFRVRFWRJWNMNE-UHFFFAOYSA-N 0 0 188.202 0.630 10 0 ACAERN Cn1nc(CO)c2c1CCCC2 39343092 571921334 /nfs/dbraw/zinc/92/13/34/571921334.db2.gz SZIYCKIXXXYJGJ-UHFFFAOYSA-N 0 0 166.224 0.791 10 0 ACAERN CN1CC([NH+]2CC(CCC(=O)[O-])C2)C1 216099358 571921339 /nfs/dbraw/zinc/92/13/39/571921339.db2.gz BXEVUENFJTVBCV-UHFFFAOYSA-N 0 0 198.266 0.097 10 0 ACAERN CC(=O)N=O 39320517 571921340 /nfs/dbraw/zinc/92/13/40/571921340.db2.gz CMKOFJHXSRPTJX-UHFFFAOYSA-N 0 0 73.051 0.299 10 0 ACAERN CC(C)(Cl)[C@@H]1CC(=O)O[C@H]1O 39329861 571921414 /nfs/dbraw/zinc/92/14/14/571921414.db2.gz AIRVGWOKUNBGDY-INEUFUBQSA-N 0 0 178.615 0.885 10 0 ACAERN CC(=O)c1ccnc(CCO)c1 139377034 571921431 /nfs/dbraw/zinc/92/14/31/571921431.db2.gz KMAKYWOCGCQIFZ-UHFFFAOYSA-N 0 0 165.192 0.819 10 0 ACAERN Cc1nnc2c(N)c(N)c(Cl)nn12 39339486 571921461 /nfs/dbraw/zinc/92/14/61/571921461.db2.gz QMDFDUCWJMSZQB-UHFFFAOYSA-N 0 0 198.617 0.251 10 0 ACAERN CO/C=C(/C)C(=O)OC 39335966 571921481 /nfs/dbraw/zinc/92/14/81/571921481.db2.gz XEQYPQHAQCSASZ-PLNGDYQASA-N 0 0 130.143 0.710 10 0 ACAERN O=C1CC[C@@H]2OC[C@H]1O2 39333400 571921484 /nfs/dbraw/zinc/92/14/84/571921484.db2.gz CRGRZRFQOSNMIH-PHDIDXHHSA-N 0 0 128.127 0.091 10 0 ACAERN CSCCCN(C)C(=O)[C@H](C)[NH3+] 300781500 571921514 /nfs/dbraw/zinc/92/15/14/571921514.db2.gz VBEHIKBNWDQCEO-ZETCQYMHSA-N 0 0 190.312 0.545 10 0 ACAERN COC1CC([NH2+][C@H]2CC[C@@H]2C(=O)[O-])C1 234740820 571921582 /nfs/dbraw/zinc/92/15/82/571921582.db2.gz XKMBJAUJTBPJAD-PEBLOWIWSA-N 0 0 199.250 0.617 10 0 ACAERN Cc1nnc2ccc(N(C)C)nn12 39332578 571921753 /nfs/dbraw/zinc/92/17/53/571921753.db2.gz MJZANQGVTULPTD-UHFFFAOYSA-N 0 0 177.211 0.499 10 0 ACAERN OCC1(CO)SCCS1 39318138 571921639 /nfs/dbraw/zinc/92/16/39/571921639.db2.gz PVFWSUZNYCKKPL-UHFFFAOYSA-N 0 0 166.267 0.147 10 0 ACAERN CC[C@@H](O)Cn1cnnc1 39331452 571921650 /nfs/dbraw/zinc/92/16/50/571921650.db2.gz FWHFTQXMTWUZJR-ZCFIWIBFSA-N 0 0 141.174 0.049 10 0 ACAERN NC(=O)[C@@H]1NC=Cc2ccccc21 139424289 571921658 /nfs/dbraw/zinc/92/16/58/571921658.db2.gz QYVUVLNIIYUMEH-SECBINFHSA-N 0 0 174.203 0.787 10 0 ACAERN CCOC1=NC(=O)[C@@H]2CC[C@@H]12 196142435 571921668 /nfs/dbraw/zinc/92/16/68/571921668.db2.gz OUVCKPRAZBAHCS-PHDIDXHHSA-N 0 0 153.181 0.988 10 0 ACAERN C[C@@]12CCC(=O)[C@@H]1CC2=O 139381704 571921707 /nfs/dbraw/zinc/92/17/07/571921707.db2.gz QQMORLRZEWSQPB-YLWLKBPMSA-N 0 0 138.166 0.945 10 0 ACAERN CC(=O)[C@@]1(Cl)C[C@H](C)OC1=O 39318937 571921730 /nfs/dbraw/zinc/92/17/30/571921730.db2.gz BNBZNJBAUQNLTR-FFWSUHOLSA-N 0 0 176.599 0.888 10 0 ACAERN CCO[C@H](C)[C@H](C)O 39339645 571921734 /nfs/dbraw/zinc/92/17/34/571921734.db2.gz SFFDJWPLFTUFQC-NTSWFWBYSA-N 0 0 118.176 0.792 10 0 ACAERN COC(=O)C1=C(O)C[C@H](C)S1 39339707 571921852 /nfs/dbraw/zinc/92/18/52/571921852.db2.gz HPVGHDJIQPDQNN-UJURSFKZSA-N 0 0 174.221 0.623 10 0 ACAERN C[C@@H](O)[C@]1(C)O[C@@H]1C 39319533 571921860 /nfs/dbraw/zinc/92/18/60/571921860.db2.gz NDXXUCDAXXVYLJ-PBXRRBTRSA-N 0 0 116.160 0.545 10 0 ACAERN Cc1cc(-c2nc(N)n[nH]2)cc(N)n1 39331740 571921885 /nfs/dbraw/zinc/92/18/85/571921885.db2.gz UZJJIDUWHYUOQW-UHFFFAOYSA-N 0 0 190.210 0.340 10 0 ACAERN COC(=O)/C=C\c1nn(C)cc1C 687679838 571921915 /nfs/dbraw/zinc/92/19/15/571921915.db2.gz SWVOAMYHSBXGGP-PLNGDYQASA-N 0 0 180.207 0.915 10 0 ACAERN COc1cc(N[N+](=O)[O-])ccn1 196140524 571921921 /nfs/dbraw/zinc/92/19/21/571921921.db2.gz NJZTYRYUZXEMFZ-UHFFFAOYSA-N 0 0 169.140 0.694 10 0 ACAERN NC(=O)C1NC(C2CC2)=NC1=O 39334641 571921936 /nfs/dbraw/zinc/92/19/36/571921936.db2.gz PULONUIWJTXELV-UHFFFAOYSA-N 0 0 167.168 0.092 10 0 ACAERN OCCCCn1cnnc1 39331457 571921960 /nfs/dbraw/zinc/92/19/60/571921960.db2.gz ONTJWQNXCCDPDU-UHFFFAOYSA-N 0 0 141.174 0.051 10 0 ACAERN C[C@@H](O)C(C)(C)CCO 39342964 571921963 /nfs/dbraw/zinc/92/19/63/571921963.db2.gz IYBKMQPSCYKLDV-ZCFIWIBFSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@H](CO)[C@@H](C)NC(=O)C(F)F 235480259 571921964 /nfs/dbraw/zinc/92/19/64/571921964.db2.gz YJGCFBDLBFDGOU-RFZPGFLSSA-N 0 0 181.182 0.385 10 0 ACAERN CC1=CC(C)(C)[C@@H](O)OC1=O 39342171 571921988 /nfs/dbraw/zinc/92/19/88/571921988.db2.gz HDTXCKFYECDKDT-ZETCQYMHSA-N 0 0 156.181 0.834 10 0 ACAERN CC(C)CC(=O)N[C@@H]1CCOC1=O 139423277 571922012 /nfs/dbraw/zinc/92/20/12/571922012.db2.gz DUHWGLQNCKHNBY-SSDOTTSWSA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)(Cl)[C@H]1CC(=O)O[C@@H]1O 39329860 571922048 /nfs/dbraw/zinc/92/20/48/571922048.db2.gz AIRVGWOKUNBGDY-NJGYIYPDSA-N 0 0 178.615 0.885 10 0 ACAERN CN(C)Cc1csc(CO)n1 139475908 571922050 /nfs/dbraw/zinc/92/20/50/571922050.db2.gz RUIRRAXKFNNXFI-UHFFFAOYSA-N 0 0 172.253 0.697 10 0 ACAERN OC[C@@H]1[C@H]2C=CC[C@@H]12 39320513 571922071 /nfs/dbraw/zinc/92/20/71/571922071.db2.gz PZDINRJRPWDYQB-RRKCRQDMSA-N 0 0 110.156 0.801 10 0 ACAERN O=C1N[C@H]2CCC=C[C@@H]2O1 196142933 571922081 /nfs/dbraw/zinc/92/20/81/571922081.db2.gz WCYLSOGPXJBCCL-WDSKDSINSA-N 0 0 139.154 0.813 10 0 ACAERN O[C@H]1C[C@@H]2C=CC[C@@H]2C[C@H]1O 39318810 571922104 /nfs/dbraw/zinc/92/21/04/571922104.db2.gz YDUCUIGBOHKTSZ-UYXSQOIJSA-N 0 0 154.209 0.694 10 0 ACAERN O=S1(=O)CCC[C@@H]1/C=C/CO 687679571 571922118 /nfs/dbraw/zinc/92/21/18/571922118.db2.gz BGJCHBOZHBXCHY-RMKMGNDCSA-N 0 0 176.237 0.112 10 0 ACAERN CN1CNC(=O)C(c2ccccc2)=N1 39319818 571922135 /nfs/dbraw/zinc/92/21/35/571922135.db2.gz NQJFMZPQXSLLNJ-UHFFFAOYSA-N 0 0 189.218 0.410 10 0 ACAERN C[C@H](O)C(C)(C)CCO 39342963 571922521 /nfs/dbraw/zinc/92/25/21/571922521.db2.gz IYBKMQPSCYKLDV-LURJTMIESA-N 0 0 132.203 0.776 10 0 ACAERN CC(C)Nc1ncc(C(N)=O)cn1 139381466 571922152 /nfs/dbraw/zinc/92/21/52/571922152.db2.gz NGLNBDSFLITWGS-UHFFFAOYSA-N 0 0 180.211 0.396 10 0 ACAERN CC(=O)NC(C)=S 39318629 571922178 /nfs/dbraw/zinc/92/21/78/571922178.db2.gz RTMDKYIXNXHUDS-UHFFFAOYSA-N 0 0 117.173 0.470 10 0 ACAERN COC(=O)C1=C(O)C[C@H](C)S1 39339709 571922180 /nfs/dbraw/zinc/92/21/80/571922180.db2.gz HPVGHDJIQPDQNN-NJGYIYPDSA-N 0 0 174.221 0.623 10 0 ACAERN C[C@@H](O)[C@@]1(C)O[C@@H]1C 39319531 571922194 /nfs/dbraw/zinc/92/21/94/571922194.db2.gz NDXXUCDAXXVYLJ-HSUXUTPPSA-N 0 0 116.160 0.545 10 0 ACAERN COCSO 144096942 571922195 /nfs/dbraw/zinc/92/21/95/571922195.db2.gz VKFRIWOZTWCXOG-UHFFFAOYSA-N 0 0 93.127 0.669 10 0 ACAERN S=c1cnc2cncnc2[nH]1 39343044 571922196 /nfs/dbraw/zinc/92/21/96/571922196.db2.gz NJPMKYVXPKVRHL-UHFFFAOYSA-N 0 0 164.193 0.709 10 0 ACAERN C[C@H](O)[C@@H](C)C(C)(C)O 39333298 571922523 /nfs/dbraw/zinc/92/25/23/571922523.db2.gz OQGDYHLGWMRXBL-RITPCOANSA-N 0 0 132.203 0.774 10 0 ACAERN O=S1(=O)CCc2c(O)cccc21 39343485 571922205 /nfs/dbraw/zinc/92/22/05/571922205.db2.gz UTKVSRQZHSFEAS-UHFFFAOYSA-N 0 0 184.216 0.722 10 0 ACAERN CN1CNC(=O)C(C2CCC2)=N1 39319815 571922215 /nfs/dbraw/zinc/92/22/15/571922215.db2.gz UJDCGGJGRUDROF-UHFFFAOYSA-N 0 0 167.212 0.162 10 0 ACAERN C[C@H](CO)[NH2+]CCCCC(=O)[O-] 235490461 571922216 /nfs/dbraw/zinc/92/22/16/571922216.db2.gz UCDCEHASJDJSER-SSDOTTSWSA-N 0 0 175.228 0.212 10 0 ACAERN CCNc1ncc2nccnc2n1 39311507 571922218 /nfs/dbraw/zinc/92/22/18/571922218.db2.gz ZBTVIPTYJMHTGR-UHFFFAOYSA-N 0 0 175.195 0.852 10 0 ACAERN CC(C)(Cl)[C@@H]1CC(=O)O[C@@H]1O 39329858 571922223 /nfs/dbraw/zinc/92/22/23/571922223.db2.gz AIRVGWOKUNBGDY-XINAWCOVSA-N 0 0 178.615 0.885 10 0 ACAERN CC(=O)[C@]1(Cl)C[C@H](C)OC1=O 39318942 571922237 /nfs/dbraw/zinc/92/22/37/571922237.db2.gz BNBZNJBAUQNLTR-MHTLYPKNSA-N 0 0 176.599 0.888 10 0 ACAERN O=C1CC[C@@H]2CC[C@@H](O)C[C@@H]2N1 196149222 571922418 /nfs/dbraw/zinc/92/24/18/571922418.db2.gz CUGBWMQWSFNRIB-RNJXMRFFSA-N 0 0 169.224 0.426 10 0 ACAERN CC1(C)CCOC[C@H]1O 39342962 571922254 /nfs/dbraw/zinc/92/22/54/571922254.db2.gz KWGXKKBZXBZMRC-ZCFIWIBFSA-N 0 0 130.187 0.794 10 0 ACAERN CN1CNC(=O)C(C2CCCCC2)=N1 39319816 571922260 /nfs/dbraw/zinc/92/22/60/571922260.db2.gz HZMSLWZRGOPVDM-UHFFFAOYSA-N 0 0 195.266 0.942 10 0 ACAERN Cc1cn(C(N)=O)nc1C 39343116 571922274 /nfs/dbraw/zinc/92/22/74/571922274.db2.gz AQJZZHSZJSXJTP-UHFFFAOYSA-N 0 0 139.158 0.427 10 0 ACAERN CN1CNC(=O)C(C(C)(C)C)=N1 39319817 571922296 /nfs/dbraw/zinc/92/22/96/571922296.db2.gz BXPJGFSPAMCWLT-UHFFFAOYSA-N 0 0 169.228 0.408 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@H+](CC)CCN 300780910 571922305 /nfs/dbraw/zinc/92/23/05/571922305.db2.gz UXXWXMIIHNGFIC-ZETCQYMHSA-N 0 0 174.244 0.130 10 0 ACAERN COCCOCC(=O)c1cccnc1 234741190 571922335 /nfs/dbraw/zinc/92/23/35/571922335.db2.gz FKJAFGOLVJVGST-UHFFFAOYSA-N 0 0 195.218 0.927 10 0 ACAERN O=C1NC[C@H]2COc3ccccc3N12 39318425 571922339 /nfs/dbraw/zinc/92/23/39/571922339.db2.gz REWMLDSWBGPUNP-ZETCQYMHSA-N 0 0 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/nfs/dbraw/zinc/93/30/11/571933011.db2.gz BIVJYNFYFZJZLL-NKWVEPMBSA-N 0 0 194.238 0.070 10 0 ACAERN COCCOCCCC(CO)CO 234752316 571933014 /nfs/dbraw/zinc/93/30/14/571933014.db2.gz DXBXROXAWMBCAT-UHFFFAOYSA-N 0 0 192.255 0.030 10 0 ACAERN CCOC(C)(C)C(=O)c1nnnn1C 687898391 571933028 /nfs/dbraw/zinc/93/30/28/571933028.db2.gz ALCXVKSKGPUJCQ-UHFFFAOYSA-N 0 0 198.226 0.208 10 0 ACAERN CC[C@@](C)(O)[C@H](O)C1=CCCO1 233963126 571933035 /nfs/dbraw/zinc/93/30/35/571933035.db2.gz FTEYKDHRUQKECB-RKDXNWHRSA-N 0 0 172.224 0.813 10 0 ACAERN Cc1ccc(CNC[C@@H]([NH3+])C(=O)[O-])o1 235778413 571933040 /nfs/dbraw/zinc/93/30/40/571933040.db2.gz DMZWMWVSRCSHMI-MRVPVSSYSA-N 0 0 198.222 0.090 10 0 ACAERN CN1CCC[C@@H]([NH2+]C/C=C\C(=O)[O-])C1 687682284 571933101 /nfs/dbraw/zinc/93/31/01/571933101.db2.gz LIUVZCFLRXFVJO-JHYPKJRRSA-N 0 0 198.266 0.311 10 0 ACAERN C[C@@H](O)[C@@H]1CSC(=O)C1 39616799 571933137 /nfs/dbraw/zinc/93/31/37/571933137.db2.gz IAGIDZGPTXZDOD-UHNVWZDZSA-N 0 0 146.211 0.647 10 0 ACAERN 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/nfs/dbraw/zinc/93/36/81/571933681.db2.gz BQJIWGDVQBOGCI-UHFFFAOYSA-N 0 0 196.254 0.166 10 0 ACAERN CC[C@@](C)(O)[C@@H](O)c1cnn(C)c1 233962690 571933701 /nfs/dbraw/zinc/93/37/01/571933701.db2.gz AFAKRVFXVFORFX-DTWKUNHWSA-N 0 0 184.239 0.615 10 0 ACAERN CC[C@@](C)(O)C(=O)c1ccnn1C 233961188 571933705 /nfs/dbraw/zinc/93/37/05/571933705.db2.gz PBRYHUBNVRUQJI-SECBINFHSA-N 0 0 182.223 0.764 10 0 ACAERN CC(C)(C)[C@H]1NC(=O)C[C@H]1[NH3+] 687809069 571933707 /nfs/dbraw/zinc/93/37/07/571933707.db2.gz SWYBZKDLEZQKMH-VDTYLAMSSA-N 0 0 156.229 0.248 10 0 ACAERN CCOCCC(=O)c1cnnn1CC 300799511 571933708 /nfs/dbraw/zinc/93/37/08/571933708.db2.gz DNJODCNGOZFDOZ-UHFFFAOYSA-N 0 0 197.238 0.907 10 0 ACAERN CN1CCC[C@H]([NH2+]C/C=C\C(=O)[O-])C1 687682283 571933724 /nfs/dbraw/zinc/93/37/24/571933724.db2.gz LIUVZCFLRXFVJO-ANTNXHBISA-N 0 0 198.266 0.311 10 0 ACAERN CC(=O)N[C@@H]([NH3+])Cc1ccccc1 39616470 571933756 /nfs/dbraw/zinc/93/37/56/571933756.db2.gz GLBJVPUEMQBRIZ-SNVBAGLBSA-N 0 0 178.235 0.650 10 0 ACAERN 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/nfs/dbraw/zinc/93/40/36/571934036.db2.gz SXHJPINXVPUNHR-SNVBAGLBSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@@H]1C[C@@H](N(C)S(C)(=O)=O)CO1 401552224 571934046 /nfs/dbraw/zinc/93/40/46/571934046.db2.gz ZLKLCRRCCRHWKL-RNFRBKRXSA-N 0 0 193.268 0.055 10 0 ACAERN C[C@@H]1C[C@@H](CNC(N)=O)[C@@H](C)O1 686395383 571934128 /nfs/dbraw/zinc/93/41/28/571934128.db2.gz HDWNQGOPUVMLKS-QYNIQEEDSA-N 0 0 172.228 0.468 10 0 ACAERN O=Cc1c(Cl)[nH]c(=O)[nH]c1=O 39476838 571934137 /nfs/dbraw/zinc/93/41/37/571934137.db2.gz LKFGZQGHQPAHMU-UHFFFAOYSA-N 0 0 174.543 0.354 10 0 ACAERN C[C@@H]1C[C@H](N(C)S(C)(=O)=O)CO1 401552225 571934171 /nfs/dbraw/zinc/93/41/71/571934171.db2.gz ZLKLCRRCCRHWKL-RQJHMYQMSA-N 0 0 193.268 0.055 10 0 ACAERN CC(C)(C)[C@H]1NC(=O)C[C@@H]1[NH3+] 687809067 571934217 /nfs/dbraw/zinc/93/42/17/571934217.db2.gz SWYBZKDLEZQKMH-FSPLSTOPSA-N 0 0 156.229 0.248 10 0 ACAERN CC[C@@H](C)NC(=O)[C@@]1(C)CNC(=O)C1 170246788 571934218 /nfs/dbraw/zinc/93/42/18/571934218.db2.gz OKCSKIQPBPAZEV-GMSGAONNSA-N 0 0 198.266 0.427 10 0 ACAERN CN1CN[C@@H](Cc2ccccc2)C1=O 39648179 571936897 /nfs/dbraw/zinc/93/68/97/571936897.db2.gz DLPXDUIOLSUNID-JTQLQIEISA-N 0 0 190.246 0.617 10 0 ACAERN Cc1noc(NC[C@]23COC[C@H]2C3)n1 689241546 571934321 /nfs/dbraw/zinc/93/43/21/571934321.db2.gz GMPKNJSASGWRCW-VXNVDRBHSA-N 0 0 195.222 0.826 10 0 ACAERN C[C@H]1CC[C@H](C(=O)c2nnnn2C)C1 687898887 571934322 /nfs/dbraw/zinc/93/43/22/571934322.db2.gz DHICSMBQJGRTFD-BQBZGAKWSA-N 0 0 194.238 0.829 10 0 ACAERN CCOCC(=O)C(C)(C)O 233967469 571936898 /nfs/dbraw/zinc/93/68/98/571936898.db2.gz XWOAAMWWUVYSAO-UHFFFAOYSA-N 0 0 146.186 0.363 10 0 ACAERN CC[C@@](C)(O)C(=O)c1cnn(C)c1 233961349 571934364 /nfs/dbraw/zinc/93/43/64/571934364.db2.gz ZXOVWEWXTDZRFH-SECBINFHSA-N 0 0 182.223 0.764 10 0 ACAERN COCc1cc(C(=O)OC)on1 113432231 571934375 /nfs/dbraw/zinc/93/43/75/571934375.db2.gz GTOBDMUFLWSMOJ-UHFFFAOYSA-N 0 0 171.152 0.608 10 0 ACAERN OCC[C@H]1CCC[C@H]1CO 39648243 571936902 /nfs/dbraw/zinc/93/69/02/571936902.db2.gz PWORPLYQCMKRCM-SFYZADRCSA-N 0 0 144.214 0.777 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)c2nnnn2C)C1 687898892 571934398 /nfs/dbraw/zinc/93/43/98/571934398.db2.gz DHICSMBQJGRTFD-RNFRBKRXSA-N 0 0 194.238 0.829 10 0 ACAERN CC[C@@](C)(O)C(=O)c1cnnn1C 233961359 571934491 /nfs/dbraw/zinc/93/44/91/571934491.db2.gz DSSLFQSLWVRWCY-MRVPVSSYSA-N 0 0 183.211 0.159 10 0 ACAERN CC(C)(C)[C@@H]1NC(=O)C[C@@H]1[NH3+] 687809066 571934493 /nfs/dbraw/zinc/93/44/93/571934493.db2.gz SWYBZKDLEZQKMH-CAHLUQPWSA-N 0 0 156.229 0.248 10 0 ACAERN CCCNC(=O)Nc1cn[nH]n1 170298355 571934524 /nfs/dbraw/zinc/93/45/24/571934524.db2.gz FDLGWTUULIRAFA-UHFFFAOYSA-N 0 0 169.188 0.336 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1CNC(N)=S 686395254 571934537 /nfs/dbraw/zinc/93/45/37/571934537.db2.gz FTELXABTXUNOJW-VQVTYTSYSA-N 0 0 188.296 0.633 10 0 ACAERN C[C@@H](O)[C@H]1CSC(=O)C1 39616797 571934567 /nfs/dbraw/zinc/93/45/67/571934567.db2.gz IAGIDZGPTXZDOD-RFZPGFLSSA-N 0 0 146.211 0.647 10 0 ACAERN C[C@H](O)[C@@H]1CSC(=O)C1 39616798 571934601 /nfs/dbraw/zinc/93/46/01/571934601.db2.gz IAGIDZGPTXZDOD-WHFBIAKZSA-N 0 0 146.211 0.647 10 0 ACAERN C[S@](=O)CC[C@]1(CO)CCOC1 400595105 571934659 /nfs/dbraw/zinc/93/46/59/571934659.db2.gz BWYSPUZSKNUXJT-UFBFGSQYSA-N 0 0 192.280 0.154 10 0 ACAERN CCN(CC)C(=O)[C@@]1(C)CNC(=O)C1 170247403 571934707 /nfs/dbraw/zinc/93/47/07/571934707.db2.gz WUIGILRSBKTHLL-SNVBAGLBSA-N 0 0 198.266 0.381 10 0 ACAERN CC1=CC(=O)NCCO1 38611940 571934713 /nfs/dbraw/zinc/93/47/13/571934713.db2.gz LQOSMNPESNBCQK-UHFFFAOYSA-N 0 0 127.143 0.037 10 0 ACAERN CO[C@@H]1CC[C@H]([NH2+]CC(=O)[O-])C1 234749275 571934729 /nfs/dbraw/zinc/93/47/29/571934729.db2.gz WIVFRBSJGDTBFF-NKWVEPMBSA-N 0 0 173.212 0.228 10 0 ACAERN O=c1ccc2ccccc2[nH]c1=O 39648448 571934769 /nfs/dbraw/zinc/93/47/69/571934769.db2.gz HLNIWIBWBFYSBR-UHFFFAOYSA-N 0 0 173.171 0.888 10 0 ACAERN COC(=O)c1cc(CO)oc1C=O 34618540 571934811 /nfs/dbraw/zinc/93/48/11/571934811.db2.gz VWFQKTKURQPDTQ-UHFFFAOYSA-N 0 0 184.147 0.371 10 0 ACAERN Nc1cc(=O)cc2n1CCCC2 39643677 571934887 /nfs/dbraw/zinc/93/48/87/571934887.db2.gz QVPLNEAZCSTNET-UHFFFAOYSA-N 0 0 164.208 0.767 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1CNC(N)=S 686395250 571934912 /nfs/dbraw/zinc/93/49/12/571934912.db2.gz FTELXABTXUNOJW-DSYKOEDSSA-N 0 0 188.296 0.633 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1CNC(N)=O 686395325 571934935 /nfs/dbraw/zinc/93/49/35/571934935.db2.gz HDWNQGOPUVMLKS-DSYKOEDSSA-N 0 0 172.228 0.468 10 0 ACAERN CCCNC(=O)Cn1cccc1C=O 33508944 571934938 /nfs/dbraw/zinc/93/49/38/571934938.db2.gz QLEBTYRGEPLMRL-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN COP(=O)(OC)[C@@H](C)NC=O 39643881 571934976 /nfs/dbraw/zinc/93/49/76/571934976.db2.gz PIZMMXVPLAWFMT-YFKPBYRVSA-N 0 0 181.128 0.564 10 0 ACAERN C[C@H]1C[C@@H](N(C)S(C)(=O)=O)CO1 401552223 571934981 /nfs/dbraw/zinc/93/49/81/571934981.db2.gz ZLKLCRRCCRHWKL-NKWVEPMBSA-N 0 0 193.268 0.055 10 0 ACAERN CN1C(=O)NC2(CCCCC2)[C@@H]1O 39647710 571935020 /nfs/dbraw/zinc/93/50/20/571935020.db2.gz DYNHUTRCCQRNAY-ZETCQYMHSA-N 0 0 184.239 0.663 10 0 ACAERN CN(C)NCc1ccccc1N 39643513 571935048 /nfs/dbraw/zinc/93/50/48/571935048.db2.gz XXOXCUHPWVAXCD-UHFFFAOYSA-N 0 0 165.240 0.835 10 0 ACAERN CCOc1nncc2c1cnn2C 39629752 571935061 /nfs/dbraw/zinc/93/50/61/571935061.db2.gz FGJFWIHYPWOLLV-UHFFFAOYSA-N 0 0 178.195 0.762 10 0 ACAERN COC(=O)C1=C(C)NCCS1 39648432 571935133 /nfs/dbraw/zinc/93/51/33/571935133.db2.gz GLAWLANVKNRCEF-UHFFFAOYSA-N 0 0 173.237 0.727 10 0 ACAERN CN1C(=O)NC2(CCCCC2)[C@H]1O 39647709 571935280 /nfs/dbraw/zinc/93/52/80/571935280.db2.gz DYNHUTRCCQRNAY-SSDOTTSWSA-N 0 0 184.239 0.663 10 0 ACAERN COCCON[C@H](C)C(C)(C)OC 300802123 571935216 /nfs/dbraw/zinc/93/52/16/571935216.db2.gz ANRRSAFVLGCNFW-MRVPVSSYSA-N 0 0 191.271 0.968 10 0 ACAERN OC/C=C/CCCO 39647831 571935219 /nfs/dbraw/zinc/93/52/19/571935219.db2.gz RDYAMHIAJLBLIF-HNQUOIGGSA-N 0 0 116.160 0.307 10 0 ACAERN CON(C)C(=O)Cc1cccc(N)n1 113828565 571935225 /nfs/dbraw/zinc/93/52/25/571935225.db2.gz WXFHPAQTJCTBOK-UHFFFAOYSA-N 0 0 195.222 0.226 10 0 ACAERN COC[C@@H]([NH2+][C@@H]1CC=CCC1)C(=O)[O-] 234750209 571935226 /nfs/dbraw/zinc/93/52/26/571935226.db2.gz DVAVVRDNBCTQCO-RKDXNWHRSA-N 0 0 199.250 0.784 10 0 ACAERN CC1(C)OC[C@H]([C@H](O)/C=C\CO)O1 34618688 571935228 /nfs/dbraw/zinc/93/52/28/571935228.db2.gz KPBBMAOLYRWKIU-PYWFFMSPSA-N 0 0 188.223 0.047 10 0 ACAERN C/C=C/[C@H](O)[C@@H](C)OC 225852972 571935233 /nfs/dbraw/zinc/93/52/33/571935233.db2.gz GVWUYBUIOPRTDR-ZVCMNORXSA-N 0 0 130.187 0.958 10 0 ACAERN C[C@H]1N=C(N)O[C@@H]1C 39650824 571935241 /nfs/dbraw/zinc/93/52/41/571935241.db2.gz CBBZZWUQMBKNEY-QWWZWVQMSA-N 0 0 114.148 0.318 10 0 ACAERN COCCC(C)(C)Cn1nnnc1N 234751614 571935253 /nfs/dbraw/zinc/93/52/53/571935253.db2.gz OPJXFHJUTCYXER-UHFFFAOYSA-N 0 0 199.258 0.318 10 0 ACAERN C[C@@H]1C[C@@H](CNC(N)=S)[C@@H](C)O1 686395253 571935267 /nfs/dbraw/zinc/93/52/67/571935267.db2.gz FTELXABTXUNOJW-QYNIQEEDSA-N 0 0 188.296 0.633 10 0 ACAERN CC(C)(C)[C@@H]1O[C@@H]1CO 39648354 571935268 /nfs/dbraw/zinc/93/52/68/571935268.db2.gz AHEQFVNIXIPVFB-PHDIDXHHSA-N 0 0 130.187 0.792 10 0 ACAERN CC[C@@H](O)[C@@H](C)OC 39646379 571935270 /nfs/dbraw/zinc/93/52/70/571935270.db2.gz XIRSUXFZVLKHKX-PHDIDXHHSA-N 0 0 118.176 0.792 10 0 ACAERN O=C1C(=O)N2CCOc3cccc1c32 34622304 571939334 /nfs/dbraw/zinc/93/93/34/571939334.db2.gz ZLOJHYZGNQHKPP-UHFFFAOYSA-N 0 0 189.170 0.608 10 0 ACAERN CCC1(O)CN(Cc2ncc(C)o2)C1 687809186 571935300 /nfs/dbraw/zinc/93/53/00/571935300.db2.gz GUDUOPLTQIZQIX-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN COC(=O)/C=C1/CCN(C(=O)OC)C1 687682352 571935408 /nfs/dbraw/zinc/93/54/08/571935408.db2.gz FDXVOLQERKEDNL-ALCCZGGFSA-N 0 0 199.206 0.558 10 0 ACAERN CC(=O)C[C@H]1CCN(C)C1=O 39647949 571935580 /nfs/dbraw/zinc/93/55/80/571935580.db2.gz CXTLIQDKRIFYPF-SSDOTTSWSA-N 0 0 155.197 0.444 10 0 ACAERN COC(=O)[C@@H]1CC(=O)C[C@@H]1C 39648726 571935642 /nfs/dbraw/zinc/93/56/42/571935642.db2.gz GJZYGINRMPFOOH-CAHLUQPWSA-N 0 0 156.181 0.775 10 0 ACAERN CC(=O)C[C@@H]1CCCN(C)C1=O 39647950 571935651 /nfs/dbraw/zinc/93/56/51/571935651.db2.gz YATOFPNVTBPNAG-QMMMGPOBSA-N 0 0 169.224 0.834 10 0 ACAERN CS[C@H]1C[NH2+][C@@H](C(=O)[O-])C1 39644700 571935670 /nfs/dbraw/zinc/93/56/70/571935670.db2.gz KZLPQCNSZCKHAI-RFZPGFLSSA-N 0 0 161.226 0.165 10 0 ACAERN CCC(=O)NC(=O)c1ccccc1N 225811750 571935672 /nfs/dbraw/zinc/93/56/72/571935672.db2.gz VIJNYHMEITYASL-UHFFFAOYSA-N 0 0 192.218 0.935 10 0 ACAERN COC(=O)[C@H]1CC(=O)C[C@H]1C 39648723 571935694 /nfs/dbraw/zinc/93/56/94/571935694.db2.gz GJZYGINRMPFOOH-VDTYLAMSSA-N 0 0 156.181 0.775 10 0 ACAERN Cc1c[nH]n(C)c1=O 138941824 571935696 /nfs/dbraw/zinc/93/56/96/571935696.db2.gz MXOJCJMABJVNNA-SCSAIBSYSA-N 0 0 112.132 0.080 10 0 ACAERN COC(C)(C)[C@H](C)[NH2+]CCC(=O)[O-] 300800984 571935701 /nfs/dbraw/zinc/93/57/01/571935701.db2.gz AKPUMPGFROAUOE-ZETCQYMHSA-N 0 0 189.255 0.864 10 0 ACAERN Cn1ncc2c1CSCC2=O 39630168 571935710 /nfs/dbraw/zinc/93/57/10/571935710.db2.gz UPYRWNUARDTVAI-UHFFFAOYSA-N 0 0 168.221 0.850 10 0 ACAERN C[C@H]([NH2+]C[C@@H]1CCO[C@@H]1C)C(=O)[O-] 235504650 571935715 /nfs/dbraw/zinc/93/57/15/571935715.db2.gz IVGOYXHCYYUYDF-RNJXMRFFSA-N 0 0 187.239 0.474 10 0 ACAERN C[C@@]1(CO)CCCC[C@H]1O 39650863 571935760 /nfs/dbraw/zinc/93/57/60/571935760.db2.gz OXDOZKZGTKEASS-SFYZADRCSA-N 0 0 144.214 0.920 10 0 ACAERN CC(C)(C)[C@H]1O[C@@H]1CO 39648353 571935785 /nfs/dbraw/zinc/93/57/85/571935785.db2.gz AHEQFVNIXIPVFB-RITPCOANSA-N 0 0 130.187 0.792 10 0 ACAERN C[C@@]1(CO)CCCC[C@@H]1O 39650861 571935790 /nfs/dbraw/zinc/93/57/90/571935790.db2.gz OXDOZKZGTKEASS-YUMQZZPRSA-N 0 0 144.214 0.920 10 0 ACAERN O=C1CSCc2c1cnn2CCO 39630170 571935846 /nfs/dbraw/zinc/93/58/46/571935846.db2.gz NRXRDAOHSRYXFX-UHFFFAOYSA-N 0 0 198.247 0.305 10 0 ACAERN CC[C@@H]1C[C@H]1[NH2+][C@@H](C)C(N)=O 233965768 571935849 /nfs/dbraw/zinc/93/58/49/571935849.db2.gz AUDIWEUGANSFCH-RRKCRQDMSA-N 0 0 156.229 0.248 10 0 ACAERN C=C(NC=O)P(=O)(OC)OC 39643880 571935864 /nfs/dbraw/zinc/93/58/64/571935864.db2.gz AKXKSJFYIHUUSG-UHFFFAOYSA-N 0 0 179.112 0.690 10 0 ACAERN C[C@]1(CO)CCCC[C@H]1O 39650862 571935925 /nfs/dbraw/zinc/93/59/25/571935925.db2.gz OXDOZKZGTKEASS-HTQZYQBOSA-N 0 0 144.214 0.920 10 0 ACAERN CS[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1 39644701 571936006 /nfs/dbraw/zinc/93/60/06/571936006.db2.gz KZLPQCNSZCKHAI-CRCLSJGQSA-N 0 0 161.226 0.165 10 0 ACAERN C=CC(=O)N1C[C@@H](OC)[C@H](OC)C1 234760352 571936008 /nfs/dbraw/zinc/93/60/08/571936008.db2.gz ODKGIAKNOYWLFU-HTQZYQBOSA-N 0 0 185.223 0.045 10 0 ACAERN CC[C@@H](O)[C@H](C)OC 39646381 571936077 /nfs/dbraw/zinc/93/60/77/571936077.db2.gz XIRSUXFZVLKHKX-NTSWFWBYSA-N 0 0 118.176 0.792 10 0 ACAERN O[C@H]1CCCS1 39648700 571936104 /nfs/dbraw/zinc/93/61/04/571936104.db2.gz YJGRCQPSXYULTO-SCSAIBSYSA-N 0 0 104.174 0.832 10 0 ACAERN COC(=O)CCC[C@H]1CO1 39650942 571936133 /nfs/dbraw/zinc/93/61/33/571936133.db2.gz IFAJEWATDTUSCV-LURJTMIESA-N 0 0 144.170 0.729 10 0 ACAERN OCCCP 39644660 571936136 /nfs/dbraw/zinc/93/61/36/571936136.db2.gz BUGJBSAHFWRINW-UHFFFAOYSA-N 0 0 92.078 0.244 10 0 ACAERN CC[C@@H]1OCC[C@H]1c1nnc(CN)o1 233970220 571936137 /nfs/dbraw/zinc/93/61/37/571936137.db2.gz WTZZUDXXKMUUQO-RQJHMYQMSA-N 0 0 197.238 0.811 10 0 ACAERN O=c1[nH]c2c(c(=O)[nH]1)CCCS2 39642177 571936150 /nfs/dbraw/zinc/93/61/50/571936150.db2.gz HTZOMTWGGTUDLU-UHFFFAOYSA-N 0 0 184.220 0.102 10 0 ACAERN C[C@H]1C[C@H](O)[C@H](O)C[C@@H]1C 39646536 571936164 /nfs/dbraw/zinc/93/61/64/571936164.db2.gz OTVUTURDABHMCC-DKXJUACHSA-N 0 0 144.214 0.774 10 0 ACAERN COC(C)(C)[C@@H](C)[NH2+]CCC(=O)[O-] 300800982 571936166 /nfs/dbraw/zinc/93/61/66/571936166.db2.gz AKPUMPGFROAUOE-SSDOTTSWSA-N 0 0 189.255 0.864 10 0 ACAERN CC[C@@](C)(O)[C@H](O)c1cccnc1N 233965035 571936168 /nfs/dbraw/zinc/93/61/68/571936168.db2.gz YTSVUUYHPFALKH-PSASIEDQSA-N 0 0 196.250 0.858 10 0 ACAERN CC[C@@](C)(OC)C(=O)C[NH3+] 233966191 571936179 /nfs/dbraw/zinc/93/61/79/571936179.db2.gz IREMNZDCYOCZEI-SSDOTTSWSA-N 0 0 145.202 0.329 10 0 ACAERN O[C@H]1CC2CC1C2 39648152 571936234 /nfs/dbraw/zinc/93/62/34/571936234.db2.gz XCJMTEBKMJQXMO-WRVKLSGPSA-N 0 0 98.145 0.777 10 0 ACAERN COCCON[C@@H](C)C(C)(C)OC 300802126 571936251 /nfs/dbraw/zinc/93/62/51/571936251.db2.gz ANRRSAFVLGCNFW-QMMMGPOBSA-N 0 0 191.271 0.968 10 0 ACAERN CC(=O)C[C@@H]1CCN(C)C1=O 39647948 571936261 /nfs/dbraw/zinc/93/62/61/571936261.db2.gz CXTLIQDKRIFYPF-ZETCQYMHSA-N 0 0 155.197 0.444 10 0 ACAERN C[C@H]([NH2+]C/C=C/C(=O)[O-])[C@H]1CCCO1 235512916 571939911 /nfs/dbraw/zinc/93/99/11/571939911.db2.gz FGZBWBGLQQRZGU-DMJFMDCBSA-N 0 0 199.250 0.784 10 0 ACAERN C[C@H](CC1OCCO1)OCCO 39630635 571936308 /nfs/dbraw/zinc/93/63/08/571936308.db2.gz SOELUYOWIYHLKB-SSDOTTSWSA-N 0 0 176.212 0.147 10 0 ACAERN CC1(C)NC=NO1 39641488 571936317 /nfs/dbraw/zinc/93/63/17/571936317.db2.gz JYPNGWIRFRQJJD-UHFFFAOYSA-N 0 0 100.121 0.286 10 0 ACAERN COP(=O)(OC)[C@H](C)NC=O 39643882 571936375 /nfs/dbraw/zinc/93/63/75/571936375.db2.gz PIZMMXVPLAWFMT-RXMQYKEDSA-N 0 0 181.128 0.564 10 0 ACAERN CN1C(=O)CN[C@H]1/C=C\c1ccco1 308490786 571936376 /nfs/dbraw/zinc/93/63/76/571936376.db2.gz BNEXTCQTMRCUNQ-XRVBUDJMSA-N 0 0 192.218 0.681 10 0 ACAERN COC(=O)CCC[C@@H]1CO1 39650941 571936404 /nfs/dbraw/zinc/93/64/04/571936404.db2.gz IFAJEWATDTUSCV-ZCFIWIBFSA-N 0 0 144.170 0.729 10 0 ACAERN COC(=O)[C@H]1CC(=O)C[C@@H]1C 39648724 571936559 /nfs/dbraw/zinc/93/65/59/571936559.db2.gz GJZYGINRMPFOOH-FSPLSTOPSA-N 0 0 156.181 0.775 10 0 ACAERN Cc1nc2nc(C)c(C)nn2n1 138970543 571936590 /nfs/dbraw/zinc/93/65/90/571936590.db2.gz NNCUSXWGIZCELB-UHFFFAOYSA-N 0 0 163.184 0.445 10 0 ACAERN COC(=O)[C@@H](OC(C)=O)C(C)C 34622027 571936613 /nfs/dbraw/zinc/93/66/13/571936613.db2.gz GGYFILHYPRZGBM-ZETCQYMHSA-N 0 0 174.196 0.747 10 0 ACAERN CC(C)(C)[C@H]1O[C@H]1CO 39648351 571936677 /nfs/dbraw/zinc/93/66/77/571936677.db2.gz AHEQFVNIXIPVFB-WDSKDSINSA-N 0 0 130.187 0.792 10 0 ACAERN C[C@@H](CC1OCCO1)OCCO 39630633 571936694 /nfs/dbraw/zinc/93/66/94/571936694.db2.gz SOELUYOWIYHLKB-ZETCQYMHSA-N 0 0 176.212 0.147 10 0 ACAERN COC(=O)[C@@H]1CC(=O)C[C@H]1C 39648725 571936700 /nfs/dbraw/zinc/93/67/00/571936700.db2.gz GJZYGINRMPFOOH-IYSWYEEDSA-N 0 0 156.181 0.775 10 0 ACAERN CCOC1=NCC(C)(C)N1 39650812 571936758 /nfs/dbraw/zinc/93/67/58/571936758.db2.gz YSLAWVXKFFUXGS-UHFFFAOYSA-N 0 0 142.202 0.761 10 0 ACAERN CCC[C@H](OC)C(=O)c1nnnn1C 687898790 571936780 /nfs/dbraw/zinc/93/67/80/571936780.db2.gz CRVRDCXFFSKTTR-LURJTMIESA-N 0 0 198.226 0.208 10 0 ACAERN Nc1cc(=O)cc2n1CCS2 39643679 571936789 /nfs/dbraw/zinc/93/67/89/571936789.db2.gz UXDDKMGOYMOXAV-UHFFFAOYSA-N 0 0 168.221 0.536 10 0 ACAERN CCOC(=O)[C@H]1CC(Cl)=NN1 34622064 571936795 /nfs/dbraw/zinc/93/67/95/571936795.db2.gz KZZCMIXBMFMTMZ-SCSAIBSYSA-N 0 0 176.603 0.464 10 0 ACAERN O=C([O-])[C@H]1CCC[C@H]2CC[N@@H+]21 167806192 571936860 /nfs/dbraw/zinc/93/68/60/571936860.db2.gz BTGOJYRNZVRAIH-NKWVEPMBSA-N 0 0 155.197 0.698 10 0 ACAERN CCn1nncc1N[C@@](C)(CC)CO 300802223 571936815 /nfs/dbraw/zinc/93/68/15/571936815.db2.gz DBFKFHZCCVRGAJ-VIFPVBQESA-N 0 0 198.270 0.871 10 0 ACAERN CC[C@@H]1C[C@H]1[NH2+][C@@H](C)C(=O)[O-] 233965773 571936858 /nfs/dbraw/zinc/93/68/58/571936858.db2.gz NZJUQECNMQDAGY-RRKCRQDMSA-N 0 0 157.213 0.848 10 0 ACAERN O[C@@H]1CCCS1 39648701 571937022 /nfs/dbraw/zinc/93/70/22/571937022.db2.gz YJGRCQPSXYULTO-BYPYZUCNSA-N 0 0 104.174 0.832 10 0 ACAERN CCC1(O)CN(CCOCC2CC2)C1 687809183 571937045 /nfs/dbraw/zinc/93/70/45/571937045.db2.gz BFGOVCWCLUNYND-UHFFFAOYSA-N 0 0 199.294 0.870 10 0 ACAERN Cc1c[nH]n(C)c1=O 138941975 571937062 /nfs/dbraw/zinc/93/70/62/571937062.db2.gz MXOJCJMABJVNNA-BYPYZUCNSA-N 0 0 112.132 0.080 10 0 ACAERN CC(=O)C[C@H]1CCCN(C)C1=O 39647951 571937163 /nfs/dbraw/zinc/93/71/63/571937163.db2.gz YATOFPNVTBPNAG-MRVPVSSYSA-N 0 0 169.224 0.834 10 0 ACAERN COCc1cc(NC(=O)OC)no1 39626172 571937169 /nfs/dbraw/zinc/93/71/69/571937169.db2.gz IVJFAPNJNVKBHD-UHFFFAOYSA-N 0 0 186.167 0.999 10 0 ACAERN O[C@@H]1CC2CC1C2 39648151 571937239 /nfs/dbraw/zinc/93/72/39/571937239.db2.gz XCJMTEBKMJQXMO-JMMWHDCWSA-N 0 0 98.145 0.777 10 0 ACAERN O=c1c2cccnc2nc2n1CCN2 39646167 571937318 /nfs/dbraw/zinc/93/73/18/571937318.db2.gz XHMYYIKIHJSNHL-UHFFFAOYSA-N 0 0 188.190 0.319 10 0 ACAERN CCOC(=O)N[C@@H](CO)CCOC 300802602 571937320 /nfs/dbraw/zinc/93/73/20/571937320.db2.gz DVQBQCREFBTXJP-SSDOTTSWSA-N 0 0 191.227 0.130 10 0 ACAERN C/C=C\CN1CC(O)C1 214620181 571937350 /nfs/dbraw/zinc/93/73/50/571937350.db2.gz SDFOBBUUAXWLKC-IHWYPQMZSA-N 0 0 127.187 0.239 10 0 ACAERN CCn1nncc1N[C@](C)(CC)CO 300802222 571937468 /nfs/dbraw/zinc/93/74/68/571937468.db2.gz DBFKFHZCCVRGAJ-SECBINFHSA-N 0 0 198.270 0.871 10 0 ACAERN CCn1nncc1N[C@H](C)CCCO 300802257 571937497 /nfs/dbraw/zinc/93/74/97/571937497.db2.gz DBLQVVKFJPJCNP-MRVPVSSYSA-N 0 0 198.270 0.871 10 0 ACAERN CC[C@@](C)(O)[C@H](O)c1cnccn1 233965168 571937570 /nfs/dbraw/zinc/93/75/70/571937570.db2.gz QJSCISJKZABQQA-RKDXNWHRSA-N 0 0 182.223 0.671 10 0 ACAERN CCOC(=O)N[C@H](CO)CCOC 300802604 571937575 /nfs/dbraw/zinc/93/75/75/571937575.db2.gz DVQBQCREFBTXJP-ZETCQYMHSA-N 0 0 191.227 0.130 10 0 ACAERN C[S@@](N)(=O)=NCc1csnn1 404566610 571937585 /nfs/dbraw/zinc/93/75/85/571937585.db2.gz CVABRBXUSKFPMG-NSHDSACASA-N 0 0 192.269 0.010 10 0 ACAERN CC[C@@](C)(O)[C@H](O)c1cnn(C)c1 233965183 571937610 /nfs/dbraw/zinc/93/76/10/571937610.db2.gz AFAKRVFXVFORFX-RKDXNWHRSA-N 0 0 184.239 0.615 10 0 ACAERN CC[C@@H]1COC(=O)N1C(C)=O 39652477 571937638 /nfs/dbraw/zinc/93/76/38/571937638.db2.gz PWOGNRMFNNLQKF-ZCFIWIBFSA-N 0 0 157.169 0.764 10 0 ACAERN CCOC(=O)/C=C\[C@H](O)CC(C)=O 221178406 571937641 /nfs/dbraw/zinc/93/76/41/571937641.db2.gz XVOANKYFAPXIRI-LGYSABEFSA-N 0 0 186.207 0.446 10 0 ACAERN C[S@](N)(=O)=NCc1csnn1 404566607 571937673 /nfs/dbraw/zinc/93/76/73/571937673.db2.gz CVABRBXUSKFPMG-LLVKDONJSA-N 0 0 192.269 0.010 10 0 ACAERN CC[C@@H]1OCC[C@H]1c1nc(CN)no1 233968848 571937686 /nfs/dbraw/zinc/93/76/86/571937686.db2.gz OQTUIKPORGPOES-RQJHMYQMSA-N 0 0 197.238 0.811 10 0 ACAERN CCc1occc1[C@H](COC)NN 234278751 571937700 /nfs/dbraw/zinc/93/77/00/571937700.db2.gz OVBDYJQBZNSUAL-QMMMGPOBSA-N 0 0 184.239 0.993 10 0 ACAERN COC(=O)C=CNC[C@@H](C)OC 234759940 571937741 /nfs/dbraw/zinc/93/77/41/571937741.db2.gz BHRKKASVOHVCSS-SMMXGFFBSA-N 0 0 173.212 0.298 10 0 ACAERN CCOC(=O)[C@@H]1CC(Cl)=NN1 34622063 571937800 /nfs/dbraw/zinc/93/78/00/571937800.db2.gz KZZCMIXBMFMTMZ-BYPYZUCNSA-N 0 0 176.603 0.464 10 0 ACAERN O=Cc1no[n+]([O-])c1-c1ccco1 687810904 571937933 /nfs/dbraw/zinc/93/79/33/571937933.db2.gz BUQSVFXKRBSQOP-UHFFFAOYSA-N 0 0 180.119 0.381 10 0 ACAERN COC(=O)CCc1cc(N)n[nH]1 221174098 571937947 /nfs/dbraw/zinc/93/79/47/571937947.db2.gz ZBDGAFKYGNMZLH-UHFFFAOYSA-N 0 0 169.184 0.098 10 0 ACAERN COC[C@@H](C)[C@@H](O)CSC 69904733 571937972 /nfs/dbraw/zinc/93/79/72/571937972.db2.gz OFKWKTPHILYCSK-RQJHMYQMSA-N 0 0 164.270 0.993 10 0 ACAERN COCCC1(CNC#N)CC1 234756344 571937980 /nfs/dbraw/zinc/93/79/80/571937980.db2.gz YHSWVEYSMQKUHZ-UHFFFAOYSA-N 0 0 154.213 0.874 10 0 ACAERN CCCn1nncc1NCC(C)(C)O 300801401 571938042 /nfs/dbraw/zinc/93/80/42/571938042.db2.gz CZIQZRXYUNKGEX-UHFFFAOYSA-N 0 0 198.270 0.871 10 0 ACAERN CC[C@@H]1OCC[C@H]1c1nc(N)n(C)n1 233968993 571938068 /nfs/dbraw/zinc/93/80/68/571938068.db2.gz VLTUOQVKWWZVNO-RQJHMYQMSA-N 0 0 196.254 0.680 10 0 ACAERN C[C@H](NCC[NH3+])c1ccc(C(=O)[O-])o1 235504598 571938074 /nfs/dbraw/zinc/93/80/74/571938074.db2.gz CYFCDAQJTPOJRO-LURJTMIESA-N 0 0 198.222 0.587 10 0 ACAERN CCC[C@@H](OC)C(=O)c1nnnn1C 687898791 571938087 /nfs/dbraw/zinc/93/80/87/571938087.db2.gz CRVRDCXFFSKTTR-ZCFIWIBFSA-N 0 0 198.226 0.208 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1ccncn1 69904023 571938091 /nfs/dbraw/zinc/93/80/91/571938091.db2.gz KNMCODPWLYIHIT-VXNVDRBHSA-N 0 0 182.223 0.793 10 0 ACAERN CC(C)(C)OC(=O)/C=C/[C@@H](O)CO 34622279 571938141 /nfs/dbraw/zinc/93/81/41/571938141.db2.gz ZTPRDICOLWILIH-SMMXGFFBSA-N 0 0 188.223 0.238 10 0 ACAERN C/C(=C/C[NH+]1CCC([NH3+])CC1)C(=O)[O-] 214646047 571938202 /nfs/dbraw/zinc/93/82/02/571938202.db2.gz MYDOSBRWPVFOHF-WAPJZHGLSA-N 0 0 198.266 0.440 10 0 ACAERN COC[C@@H](CN[C@H](C)C(F)F)OC 234755567 571938316 /nfs/dbraw/zinc/93/83/16/571938316.db2.gz CEDWVADHBXVXEN-RNFRBKRXSA-N 0 0 197.225 0.891 10 0 ACAERN CC(C)COC(=O)N[C@@H](C)C(N)=O 39128577 571938318 /nfs/dbraw/zinc/93/83/18/571938318.db2.gz LGVPENPTIWFSTC-LURJTMIESA-N 0 0 188.227 0.242 10 0 ACAERN CCC(CC)(NC(C)=O)C(=O)NC 39128721 571938345 /nfs/dbraw/zinc/93/83/45/571938345.db2.gz BHLZWARWLMVTNN-UHFFFAOYSA-N 0 0 186.255 0.427 10 0 ACAERN CC(C)COC(=O)N[C@H](C)C(N)=O 39128579 571938422 /nfs/dbraw/zinc/93/84/22/571938422.db2.gz LGVPENPTIWFSTC-ZCFIWIBFSA-N 0 0 188.227 0.242 10 0 ACAERN COCCO[C@H]1C(=O)C[C@H]1OC 234752711 571938431 /nfs/dbraw/zinc/93/84/31/571938431.db2.gz JQENJIDFBJIEID-SFYZADRCSA-N 0 0 174.196 0.006 10 0 ACAERN OC1CN(C/C=C\Cl)C1 214620076 571938468 /nfs/dbraw/zinc/93/84/68/571938468.db2.gz BWBKGYBXAFEEGY-UPHRSURJSA-N 0 0 147.605 0.415 10 0 ACAERN C[C@H](NCc1ncn(C)n1)C(F)F 235511854 571938469 /nfs/dbraw/zinc/93/84/69/571938469.db2.gz QTLMRHWPBWCDSZ-YFKPBYRVSA-N 0 0 190.197 0.558 10 0 ACAERN CC[C@H](O)C(=O)N1CCCCC1 39988867 571938485 /nfs/dbraw/zinc/93/84/85/571938485.db2.gz AJDBVAWDEBDJGU-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN CC[C@@H]1O[C@H](CC(=O)OC)C[C@H]1O 34622280 571938500 /nfs/dbraw/zinc/93/85/00/571938500.db2.gz ZUBXTZHJYTYOPR-RNJXMRFFSA-N 0 0 188.223 0.478 10 0 ACAERN CCCC(=O)NC(=O)CC(=O)CC 39126212 571938529 /nfs/dbraw/zinc/93/85/29/571938529.db2.gz YMTVBWSGEMLLEK-UHFFFAOYSA-N 0 0 185.223 0.799 10 0 ACAERN CCOC(=O)NC[C@H](C)OC(C)=O 39128698 571938553 /nfs/dbraw/zinc/93/85/53/571938553.db2.gz BRGBAGJDWXTAIO-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN COC(=O)[C@H]1CC=CN1C(=O)OC 39126206 571938697 /nfs/dbraw/zinc/93/86/97/571938697.db2.gz ZKNNONXQHWTSCG-ZCFIWIBFSA-N 0 0 185.179 0.514 10 0 ACAERN COC(=O)NCC[C@H](C)C(=O)OC 39126299 571938711 /nfs/dbraw/zinc/93/87/11/571938711.db2.gz FLUXZJFBZMNKSI-LURJTMIESA-N 0 0 189.211 0.542 10 0 ACAERN C[C@H](N)c1nnc(N(C)CC2CC2)o1 235512143 571938762 /nfs/dbraw/zinc/93/87/62/571938762.db2.gz XRAOCIKHQCXKBD-LURJTMIESA-N 0 0 196.254 0.936 10 0 ACAERN CN1C(=O)CN[C@@H]1/C=C\c1ccco1 308490784 571938769 /nfs/dbraw/zinc/93/87/69/571938769.db2.gz BNEXTCQTMRCUNQ-WBSSQXGSSA-N 0 0 192.218 0.681 10 0 ACAERN C[C@@H]1C[C@@H](Nc2nccc(N)n2)CO1 401411262 571938797 /nfs/dbraw/zinc/93/87/97/571938797.db2.gz SENBHTGBPPQTPI-RNFRBKRXSA-N 0 0 194.238 0.478 10 0 ACAERN CC(C)CCONC(N)=O 39793162 571938821 /nfs/dbraw/zinc/93/88/21/571938821.db2.gz GSNKYDNNSJZAKQ-UHFFFAOYSA-N 0 0 146.190 0.632 10 0 ACAERN CCOC[C@@H](C)Nc1cnnn1C 300805568 571938828 /nfs/dbraw/zinc/93/88/28/571938828.db2.gz DLPSQUNUJOCHNC-SSDOTTSWSA-N 0 0 184.243 0.652 10 0 ACAERN C[C@H]([NH2+]CCO)c1ccc(C(=O)[O-])o1 235514174 571938861 /nfs/dbraw/zinc/93/88/61/571938861.db2.gz LGPLCVUOZYGGOX-LURJTMIESA-N 0 0 199.206 0.621 10 0 ACAERN CN(CC(F)F)c1nnc(N)o1 234291913 571938924 /nfs/dbraw/zinc/93/89/24/571938924.db2.gz QDENZVPLSWMJJB-UHFFFAOYSA-N 0 0 178.142 0.353 10 0 ACAERN CNC(=O)C[C@H](NC(C)=O)C(C)C 39126369 571938928 /nfs/dbraw/zinc/93/89/28/571938928.db2.gz VPQHCSZJQXDNBR-QMMMGPOBSA-N 0 0 186.255 0.283 10 0 ACAERN N=C1N=CN=C2NC(=S)N=C12 39939129 571939100 /nfs/dbraw/zinc/93/91/00/571939100.db2.gz DJOLOCFIPLLFIP-UHFFFAOYSA-N 0 0 165.181 0.144 10 0 ACAERN CCn1nncc1N[C@@H](C)CCO 300804112 571939133 /nfs/dbraw/zinc/93/91/33/571939133.db2.gz DIBRDLWSVMSWEK-ZETCQYMHSA-N 0 0 184.243 0.481 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C[C@H]1CCOC1 401407229 571939181 /nfs/dbraw/zinc/93/91/81/571939181.db2.gz YNRPHQOMHMIXSV-IONNQARKSA-N 0 0 199.250 0.507 10 0 ACAERN C[C@H]([NH2+]C/C=C/C(=O)[O-])[C@@H]1CCOC1 235512901 571939220 /nfs/dbraw/zinc/93/92/20/571939220.db2.gz PXVCTTBDRVJIKE-AHQHDXANSA-N 0 0 199.250 0.642 10 0 ACAERN COC(=O)[C@@H]1CC=CN1C(=O)OC 39126205 571939246 /nfs/dbraw/zinc/93/92/46/571939246.db2.gz ZKNNONXQHWTSCG-LURJTMIESA-N 0 0 185.179 0.514 10 0 ACAERN CC[C@H](C)OC(=O)NCCO 148664421 571939297 /nfs/dbraw/zinc/93/92/97/571939297.db2.gz VKLZEFCRECIFRI-LURJTMIESA-N 0 0 161.201 0.503 10 0 ACAERN COCCOCCCOC[C@@H](C)O 234759374 571939340 /nfs/dbraw/zinc/93/93/40/571939340.db2.gz FZGSKBLEJPBESY-SECBINFHSA-N 0 0 192.255 0.437 10 0 ACAERN CC1C(=O)c2ccc[n+]([O-])c2C1=O 687810001 571939347 /nfs/dbraw/zinc/93/93/47/571939347.db2.gz XSCXCPARIKUENG-YFKPBYRVSA-N 0 0 177.159 0.335 10 0 ACAERN C[C@H]1C[C@H](Nc2nccc(N)n2)CO1 401411260 571939363 /nfs/dbraw/zinc/93/93/63/571939363.db2.gz SENBHTGBPPQTPI-BQBZGAKWSA-N 0 0 194.238 0.478 10 0 ACAERN COCCOCCOC(=O)N(C)C 139329803 571939443 /nfs/dbraw/zinc/93/94/43/571939443.db2.gz XFLWUXCWIYJVQW-UHFFFAOYSA-N 0 0 191.227 0.348 10 0 ACAERN CCOC(=O)CN1C[C@H]1C(F)(F)F 148364724 571939504 /nfs/dbraw/zinc/93/95/04/571939504.db2.gz JGWQCBALSYMYNO-ITZCMCNPSA-N 0 0 197.156 0.796 10 0 ACAERN COC[C@H](CC1(OC)CCC1)NN 234759976 571939511 /nfs/dbraw/zinc/93/95/11/571939511.db2.gz VUVLRAXNTHQIMF-QMMMGPOBSA-N 0 0 188.271 0.424 10 0 ACAERN CC[C@H](O)[C@@H](C)N=[S@@](C)(N)=O 404569416 571939593 /nfs/dbraw/zinc/93/95/93/571939593.db2.gz FHWPKFVUTYKBTG-LJNABYEQSA-N 0 0 180.273 0.117 10 0 ACAERN CCn1nncc1N[C@H](C)CCO 300804107 571939646 /nfs/dbraw/zinc/93/96/46/571939646.db2.gz DIBRDLWSVMSWEK-SSDOTTSWSA-N 0 0 184.243 0.481 10 0 ACAERN C[C@H](NC[C@@H](O)C(F)F)C(F)F 235509338 571939699 /nfs/dbraw/zinc/93/96/99/571939699.db2.gz FRYVGYXZXNRXJI-IUYQGCFVSA-N 0 0 189.152 0.856 10 0 ACAERN O=C(CCn1ccnc1)N1CCCN1 336381857 571939710 /nfs/dbraw/zinc/93/97/10/571939710.db2.gz IAOFKZVKNGXLHB-UHFFFAOYSA-N 0 0 194.238 0.010 10 0 ACAERN O=CN1Cc2ccccc2CN1 148654702 571939712 /nfs/dbraw/zinc/93/97/12/571939712.db2.gz JDXMBSWMDKHAHW-UHFFFAOYSA-N 0 0 162.192 0.663 10 0 ACAERN CCCCCONC(N)=O 39793164 571939758 /nfs/dbraw/zinc/93/97/58/571939758.db2.gz STIFIHNRLOAODG-UHFFFAOYSA-N 0 0 146.190 0.777 10 0 ACAERN O=c1[nH]c2nccnc2n2cccc12 39651785 571939762 /nfs/dbraw/zinc/93/97/62/571939762.db2.gz LLTWBHMKJKTMQK-UHFFFAOYSA-N 0 0 186.174 0.983 10 0 ACAERN CC[C@@H]1OCC[C@@H]1CNC(N)=S 233971299 571939798 /nfs/dbraw/zinc/93/97/98/571939798.db2.gz VCBLZSVZCULGBO-RQJHMYQMSA-N 0 0 188.296 0.635 10 0 ACAERN COCCCCCNC(N)=S 234760601 571939890 /nfs/dbraw/zinc/93/98/90/571939890.db2.gz IGGZATGPHSOPSL-UHFFFAOYSA-N 0 0 176.285 0.636 10 0 ACAERN C[C@@H]1C[NH2+][C@@H](CCC(=O)[O-])CN1C 219244565 571939939 /nfs/dbraw/zinc/93/99/39/571939939.db2.gz MCTJSADDXNQNCM-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN CC(=O)N(C)C(C)(C)C(=O)N(C)C 39126508 571939970 /nfs/dbraw/zinc/93/99/70/571939970.db2.gz XYWONGDMCYSCTA-UHFFFAOYSA-N 0 0 186.255 0.332 10 0 ACAERN COC(=O)NCC[C@@H](C)C(=O)OC 39126300 571939976 /nfs/dbraw/zinc/93/99/76/571939976.db2.gz FLUXZJFBZMNKSI-ZCFIWIBFSA-N 0 0 189.211 0.542 10 0 ACAERN CCOCCC(=O)NC(=O)OCC 39125978 571939980 /nfs/dbraw/zinc/93/99/80/571939980.db2.gz GZNODBXZDHKIQA-UHFFFAOYSA-N 0 0 189.211 0.686 10 0 ACAERN CN(C)C1C[NH+]([C@H]2CCC[C@H](O)C2)C1 712708574 571940060 /nfs/dbraw/zinc/94/00/60/571940060.db2.gz ADGHEZDWUYYVIB-ONGXEEELSA-N 0 0 198.310 0.536 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@@H]1COCCO1 687684479 571940131 /nfs/dbraw/zinc/94/01/31/571940131.db2.gz JIGBFVNCYASUNC-XHNCKOQMSA-N 0 0 190.239 0.045 10 0 ACAERN CCOCC[C@H](O)c1ncc[nH]1 687684108 571940146 /nfs/dbraw/zinc/94/01/46/571940146.db2.gz BHRHTIQZWMJACH-ZETCQYMHSA-N 0 0 170.212 0.870 10 0 ACAERN CCOCC[C@@H](O)[C@H](O)CC 687685141 571940183 /nfs/dbraw/zinc/94/01/83/571940183.db2.gz ZTQPDPFZHCISOF-HTQZYQBOSA-N 0 0 162.229 0.545 10 0 ACAERN Cc1ccc(C)n1NC[C@@H]([NH3+])C(=O)[O-] 235782867 571940184 /nfs/dbraw/zinc/94/01/84/571940184.db2.gz HFENRDPJRGWBBU-MRVPVSSYSA-N 0 0 197.238 0.060 10 0 ACAERN C[C@@H]1C[C@H](Nc2nccc(N)n2)CO1 401411263 571940192 /nfs/dbraw/zinc/94/01/92/571940192.db2.gz SENBHTGBPPQTPI-RQJHMYQMSA-N 0 0 194.238 0.478 10 0 ACAERN COC(=O)NCCCCOC(C)=O 39128699 571940194 /nfs/dbraw/zinc/94/01/94/571940194.db2.gz KPWXYEREWXRFOT-UHFFFAOYSA-N 0 0 189.211 0.686 10 0 ACAERN COCCCCC[NH2+]CC(=O)[O-] 234767648 571940270 /nfs/dbraw/zinc/94/02/70/571940270.db2.gz IMRKFBVXDLVNQS-UHFFFAOYSA-N 0 0 175.228 0.477 10 0 ACAERN COC[C@H](C)[C@H](O)[C@@H](C)OC 687685071 571940293 /nfs/dbraw/zinc/94/02/93/571940293.db2.gz XSCRGWRVWDEGKC-RNJXMRFFSA-N 0 0 162.229 0.665 10 0 ACAERN CC[C@@H]1OCC[C@@H]1CNC(C)=O 233971244 571940309 /nfs/dbraw/zinc/94/03/09/571940309.db2.gz NLOGGYVAFJRPIA-BDAKNGLRSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)C[C@@H](NC(C)=O)C(C)C 39126368 571940315 /nfs/dbraw/zinc/94/03/15/571940315.db2.gz VPQHCSZJQXDNBR-MRVPVSSYSA-N 0 0 186.255 0.283 10 0 ACAERN CC(C)[S@](=O)N1CCC1 687813022 571941840 /nfs/dbraw/zinc/94/18/40/571941840.db2.gz FKEHVUSHXSIGNM-VIFPVBQESA-N 0 0 147.243 0.764 10 0 ACAERN CCOC[C@H](C)Nc1cnnn1C 300805573 571940583 /nfs/dbraw/zinc/94/05/83/571940583.db2.gz DLPSQUNUJOCHNC-ZETCQYMHSA-N 0 0 184.243 0.652 10 0 ACAERN CCOCC[C@H](O)c1c[nH]nc1N 687684867 571940433 /nfs/dbraw/zinc/94/04/33/571940433.db2.gz VBRCZXSXRDXJIO-ZETCQYMHSA-N 0 0 185.227 0.452 10 0 ACAERN CCC[C@H](O)[C@@H](O)CCOCC 687684189 571940460 /nfs/dbraw/zinc/94/04/60/571940460.db2.gz CZKPEEFRNHIMNA-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN Cc1ccc(CNC[C@H]([NH3+])C(=O)[O-])o1 235779493 571940945 /nfs/dbraw/zinc/94/09/45/571940945.db2.gz DMZWMWVSRCSHMI-QMMMGPOBSA-N 0 0 198.222 0.090 10 0 ACAERN COCCOCC[C@@H](O)C(C)(C)O 687684239 571940516 /nfs/dbraw/zinc/94/05/16/571940516.db2.gz DVCIBFINIOUZHY-MRVPVSSYSA-N 0 0 192.255 0.171 10 0 ACAERN CO[C@H](C)C[NH2+]C/C=C/C(=O)[O-] 234768649 571940518 /nfs/dbraw/zinc/94/05/18/571940518.db2.gz RDHNQQUSHWHCDP-KGGZQZJCSA-N 0 0 173.212 0.252 10 0 ACAERN CO[C@@H](C)[C@@H](C)OC(N)=O 148524744 571940533 /nfs/dbraw/zinc/94/05/33/571940533.db2.gz RDRXFJTUGFIOGH-CRCLSJGQSA-N 0 0 147.174 0.505 10 0 ACAERN COC(=O)C(C(=O)OC)[C@H](C)C#N 39119519 571940553 /nfs/dbraw/zinc/94/05/53/571940553.db2.gz AQMFZNPREBIYII-RXMQYKEDSA-N 0 0 185.179 0.108 10 0 ACAERN CCCCOC(=O)[C@@H]1CN1C(C)=O 39126058 571940555 /nfs/dbraw/zinc/94/05/55/571940555.db2.gz UTSBJSCLZBUEKF-PEHGTWAWSA-N 0 0 185.223 0.560 10 0 ACAERN COC[C@@H](C)[C@@H](O)C1(O)CCCC1 687684935 571940570 /nfs/dbraw/zinc/94/05/70/571940570.db2.gz WEXBFVRQLUYTRD-RKDXNWHRSA-N 0 0 188.267 0.935 10 0 ACAERN CC[C@@H](O)[C@H](O)CCOCCOC 687684260 571940608 /nfs/dbraw/zinc/94/06/08/571940608.db2.gz FHGZRCUDPJXYOZ-RKDXNWHRSA-N 0 0 192.255 0.171 10 0 ACAERN COc1cc(C=NO)cc(O)c1O 379406340 571940630 /nfs/dbraw/zinc/94/06/30/571940630.db2.gz WCHGNHSEDPOLIQ-UHFFFAOYSA-N 0 0 183.163 0.915 10 0 ACAERN CCOCC[C@H](O)[C@@H](C)O 687684150 571940652 /nfs/dbraw/zinc/94/06/52/571940652.db2.gz CBCOHRKYCDLRLV-RQJHMYQMSA-N 0 0 148.202 0.155 10 0 ACAERN C[C@H]([NH2+]Cc1cccnn1)C(=O)[O-] 235509770 571940655 /nfs/dbraw/zinc/94/06/55/571940655.db2.gz BQHGSQKGGWEJGB-LURJTMIESA-N 0 0 181.195 0.039 10 0 ACAERN NC(=S)N(CCO)c1cccnc1 39117157 571941178 /nfs/dbraw/zinc/94/11/78/571941178.db2.gz XHZWACLYOFUZKX-UHFFFAOYSA-N 0 0 197.263 0.124 10 0 ACAERN CCOCC[C@@H](O)[C@@H]1COCCO1 687684550 571940743 /nfs/dbraw/zinc/94/07/43/571940743.db2.gz KZWOJDDTEFYPDC-BDAKNGLRSA-N 0 0 190.239 0.189 10 0 ACAERN C[C@H]([NH2+]C[C@@H](O)CC(=O)[O-])C1CC1 235511523 571940745 /nfs/dbraw/zinc/94/07/45/571940745.db2.gz FTRYJUFEAQUARG-XPUUQOCRSA-N 0 0 187.239 0.210 10 0 ACAERN Cn1ncnc1C1=CCC(=O)CC1 687684909 571940760 /nfs/dbraw/zinc/94/07/60/571940760.db2.gz GEPBKODJFOEZSC-UHFFFAOYSA-N 0 0 177.207 0.952 10 0 ACAERN CCOCC[C@@H](O)[C@H](C)O 687684148 571940766 /nfs/dbraw/zinc/94/07/66/571940766.db2.gz CBCOHRKYCDLRLV-NKWVEPMBSA-N 0 0 148.202 0.155 10 0 ACAERN CC[C@](C)(O)[C@H](O)[C@H](C)COC 687685161 571940772 /nfs/dbraw/zinc/94/07/72/571940772.db2.gz LLUGDIQHUIFJJF-HLTSFMKQSA-N 0 0 176.256 0.791 10 0 ACAERN CCOCC[C@H](O)[C@@H](O)C(C)C 687684852 571940813 /nfs/dbraw/zinc/94/08/13/571940813.db2.gz URFJVBCRYSSBAS-IUCAKERBSA-N 0 0 176.256 0.791 10 0 ACAERN CC[C@@H](O)C(=O)N1CCCCC1 39988868 571940815 /nfs/dbraw/zinc/94/08/15/571940815.db2.gz AJDBVAWDEBDJGU-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN O[C@@H](c1cc[nH]c1)c1cc[nH]n1 687685401 571940850 /nfs/dbraw/zinc/94/08/50/571940850.db2.gz WUEHJVHGKMSACF-QMMMGPOBSA-N 0 0 163.180 0.820 10 0 ACAERN COC[C@H](C)[C@@H](O)C1(O)CCCC1 687684930 571940852 /nfs/dbraw/zinc/94/08/52/571940852.db2.gz WEXBFVRQLUYTRD-DTWKUNHWSA-N 0 0 188.267 0.935 10 0 ACAERN CSCC1(O)CC1 70005949 571940876 /nfs/dbraw/zinc/94/08/76/571940876.db2.gz DUFPOCBZNOISFV-UHFFFAOYSA-N 0 0 118.201 0.874 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C[C@H]1CCOC1 401407230 571940897 /nfs/dbraw/zinc/94/08/97/571940897.db2.gz YNRPHQOMHMIXSV-VXNVDRBHSA-N 0 0 199.250 0.507 10 0 ACAERN CCOCC[C@H](O)[C@H]1CCCO1 687684625 571940899 /nfs/dbraw/zinc/94/08/99/571940899.db2.gz NVPJCLPMBHFCKP-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN O[C@H](c1cc[nH]c1)c1cc[nH]n1 687685400 571940902 /nfs/dbraw/zinc/94/09/02/571940902.db2.gz WUEHJVHGKMSACF-MRVPVSSYSA-N 0 0 163.180 0.820 10 0 ACAERN CC[C@](C)(O)[C@@H](O)[C@H](C)COC 687685162 571940908 /nfs/dbraw/zinc/94/09/08/571940908.db2.gz LLUGDIQHUIFJJF-VGMNWLOBSA-N 0 0 176.256 0.791 10 0 ACAERN CCN(CC)c1nc(OC)cc(=O)[nH]1 39121196 571940910 /nfs/dbraw/zinc/94/09/10/571940910.db2.gz KDURCKBXOHIJBS-UHFFFAOYSA-N 0 0 197.238 0.625 10 0 ACAERN CCC[C@@H](O)[C@@H](O)CCOCC 687684187 571940914 /nfs/dbraw/zinc/94/09/14/571940914.db2.gz CZKPEEFRNHIMNA-BDAKNGLRSA-N 0 0 176.256 0.935 10 0 ACAERN CONCc1ncccc1C(=O)OC 300805385 571940931 /nfs/dbraw/zinc/94/09/31/571940931.db2.gz XBFSJJFBFSXHCN-UHFFFAOYSA-N 0 0 196.206 0.519 10 0 ACAERN CCOC(=O)C=C(N)CSC 221167360 571940939 /nfs/dbraw/zinc/94/09/39/571940939.db2.gz KBKDAPBTGIYBHY-XQRVVYSFSA-N 0 0 175.253 0.755 10 0 ACAERN CCC([NH3+])(CC)c1cnnn1C 687684788 571940942 /nfs/dbraw/zinc/94/09/42/571940942.db2.gz CKGSOCXSQZKPNF-UHFFFAOYSA-N 0 0 168.244 0.789 10 0 ACAERN CC(=O)OC[C@@H]1CCN(C(C)=O)O1 39126504 571940958 /nfs/dbraw/zinc/94/09/58/571940958.db2.gz VOAPHYYMLYTRFE-QMMMGPOBSA-N 0 0 187.195 0.102 10 0 ACAERN CCC1=NC2=NC(N)=NC(=O)C2=C1 39960190 571940971 /nfs/dbraw/zinc/94/09/71/571940971.db2.gz SRDFBIGZSCXIRS-UHFFFAOYSA-N 0 0 176.179 0.031 10 0 ACAERN C[C@H](NCc1ncn(C)n1)C(C)(C)O 235511838 571940985 /nfs/dbraw/zinc/94/09/85/571940985.db2.gz BDCUUMDOSQOZPW-ZETCQYMHSA-N 0 0 198.270 0.064 10 0 ACAERN COC[C@](C)([NH3+])c1ncccc1OC 234767118 571941845 /nfs/dbraw/zinc/94/18/45/571941845.db2.gz JSGYSXWMQXDAPR-JTQLQIEISA-N 0 0 196.250 0.911 10 0 ACAERN CC1C(=O)c2ccc[n+]([O-])c2C1=O 687810000 571941023 /nfs/dbraw/zinc/94/10/23/571941023.db2.gz XSCXCPARIKUENG-RXMQYKEDSA-N 0 0 177.159 0.335 10 0 ACAERN CCCC(=O)NC(=O)Nn1cccn1 520866826 571941039 /nfs/dbraw/zinc/94/10/39/571941039.db2.gz JAQLVTYVZPAFCX-UHFFFAOYSA-N 0 0 196.210 0.463 10 0 ACAERN CCCCC(O)O 39953604 571941045 /nfs/dbraw/zinc/94/10/45/571941045.db2.gz UWJJYHHHVWZFEP-UHFFFAOYSA-N 0 0 104.149 0.487 10 0 ACAERN C[C@H]([NH2+]C/C=C/C(=O)[O-])[C@@H]1CCCO1 235512888 571941047 /nfs/dbraw/zinc/94/10/47/571941047.db2.gz FGZBWBGLQQRZGU-GBJHPGTDSA-N 0 0 199.250 0.784 10 0 ACAERN O=C(N/C=C/C1CC1)NCCCO 218977707 571941054 /nfs/dbraw/zinc/94/10/54/571941054.db2.gz HILWEGJGQBFJMK-GQCTYLIASA-N 0 0 184.239 0.592 10 0 ACAERN Cc1ccc(C)n1NC[C@H]([NH3+])C(=O)[O-] 235783466 571941059 /nfs/dbraw/zinc/94/10/59/571941059.db2.gz HFENRDPJRGWBBU-QMMMGPOBSA-N 0 0 197.238 0.060 10 0 ACAERN CC[C@H](O)[C@@H](O)CCOCCOC 687684259 571941122 /nfs/dbraw/zinc/94/11/22/571941122.db2.gz FHGZRCUDPJXYOZ-IUCAKERBSA-N 0 0 192.255 0.171 10 0 ACAERN CCOCC[C@@H](O)[C@H]1COCCO1 687684553 571941146 /nfs/dbraw/zinc/94/11/46/571941146.db2.gz KZWOJDDTEFYPDC-RKDXNWHRSA-N 0 0 190.239 0.189 10 0 ACAERN CC[C@H](O)[C@H](O)CCOCCOC 687684258 571941184 /nfs/dbraw/zinc/94/11/84/571941184.db2.gz FHGZRCUDPJXYOZ-DTWKUNHWSA-N 0 0 192.255 0.171 10 0 ACAERN C[NH+](C)[C@@H]1CCN(C/C=C\C(=O)[O-])C1 213946197 571941226 /nfs/dbraw/zinc/94/12/26/571941226.db2.gz NCQSNOFYASYFRD-ZBJFTSOASA-N 0 0 198.266 0.263 10 0 ACAERN CCC[C@@H](O)[C@H](O)CCOCC 687684190 571941250 /nfs/dbraw/zinc/94/12/50/571941250.db2.gz CZKPEEFRNHIMNA-RKDXNWHRSA-N 0 0 176.256 0.935 10 0 ACAERN CC(=O)OC[C@H]1CCN(C(C)=O)O1 39126503 571941293 /nfs/dbraw/zinc/94/12/93/571941293.db2.gz VOAPHYYMLYTRFE-MRVPVSSYSA-N 0 0 187.195 0.102 10 0 ACAERN O=C1OC[C@H]2COCC[C@@H]12 25878075 571941317 /nfs/dbraw/zinc/94/13/17/571941317.db2.gz GAMLFUIDCHFNBO-PHDIDXHHSA-N 0 0 142.154 0.196 10 0 ACAERN COCCC1(CNC(N)=S)CC1 234768371 571941297 /nfs/dbraw/zinc/94/12/97/571941297.db2.gz TXLJNHQLSBPWAB-UHFFFAOYSA-N 0 0 188.296 0.636 10 0 ACAERN NC(=S)N(CCO)c1ccncc1 39122199 571941300 /nfs/dbraw/zinc/94/13/00/571941300.db2.gz XFQGNWSAKOACMC-UHFFFAOYSA-N 0 0 197.263 0.124 10 0 ACAERN CC(=O)N1CCN(C[C@H](C)F)CC1 39126479 571941305 /nfs/dbraw/zinc/94/13/05/571941305.db2.gz HUFVIPHYUUUCPF-QMMMGPOBSA-N 0 0 188.246 0.509 10 0 ACAERN COC[C@H](C)[C@H](O)[C@H](C)OC 687685070 571941310 /nfs/dbraw/zinc/94/13/10/571941310.db2.gz XSCRGWRVWDEGKC-FXQIFTODSA-N 0 0 162.229 0.665 10 0 ACAERN CC[S@](=O)NC[C@]1(C)CCCO1 687814298 571949561 /nfs/dbraw/zinc/94/95/61/571949561.db2.gz VIHKIXRCZGOYCM-UFBFGSQYSA-N 0 0 191.296 0.829 10 0 ACAERN COC[C@H](CCO)[NH2+]CC=C(C)C 234766943 571941404 /nfs/dbraw/zinc/94/14/04/571941404.db2.gz HJMKHRVLLHCBOM-JTQLQIEISA-N 0 0 187.283 0.940 10 0 ACAERN CCOCC[C@@H](O)[C@H]1CCCO1 687684627 571941428 /nfs/dbraw/zinc/94/14/28/571941428.db2.gz NVPJCLPMBHFCKP-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN COC[C@H](CCO)[NH2+]Cc1ccc[nH]1 234768310 571941447 /nfs/dbraw/zinc/94/14/47/571941447.db2.gz UVLSAAIBPCAFHF-JTQLQIEISA-N 0 0 198.266 0.502 10 0 ACAERN O=C1OC[C@@H]2COCC[C@@H]12 25878071 571941451 /nfs/dbraw/zinc/94/14/51/571941451.db2.gz GAMLFUIDCHFNBO-NTSWFWBYSA-N 0 0 142.154 0.196 10 0 ACAERN CC(=O)N1CCN(C[C@@H](C)F)CC1 39126480 571941453 /nfs/dbraw/zinc/94/14/53/571941453.db2.gz HUFVIPHYUUUCPF-MRVPVSSYSA-N 0 0 188.246 0.509 10 0 ACAERN O=C1OC[C@H]2COCC[C@H]12 25878067 571941456 /nfs/dbraw/zinc/94/14/56/571941456.db2.gz GAMLFUIDCHFNBO-RITPCOANSA-N 0 0 142.154 0.196 10 0 ACAERN COC[C@@H](C)[C@H](O)c1cn[nH]n1 687684325 571942237 /nfs/dbraw/zinc/94/22/37/571942237.db2.gz GODRFXMULUYDSN-VDTYLAMSSA-N 0 0 171.200 0.121 10 0 ACAERN CCOCC[C@@H](O)[C@@H]1CCCO1 687684624 571941492 /nfs/dbraw/zinc/94/14/92/571941492.db2.gz NVPJCLPMBHFCKP-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN COC[C@@H](C)[C@H](O)C1(O)CCCC1 687684928 571941497 /nfs/dbraw/zinc/94/14/97/571941497.db2.gz WEXBFVRQLUYTRD-BDAKNGLRSA-N 0 0 188.267 0.935 10 0 ACAERN CCOCC[C@@H](O)[C@@H](C)O 687684149 571941500 /nfs/dbraw/zinc/94/15/00/571941500.db2.gz CBCOHRKYCDLRLV-RNFRBKRXSA-N 0 0 148.202 0.155 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CCCCN1)C(=O)[O-] 235509902 571941517 /nfs/dbraw/zinc/94/15/17/571941517.db2.gz NSZCHXDLSBHECW-JGVFFNPUSA-N 0 0 186.255 0.191 10 0 ACAERN CCOCC[C@@H](O)[C@@H](O)CC 687685142 571941530 /nfs/dbraw/zinc/94/15/30/571941530.db2.gz ZTQPDPFZHCISOF-JGVFFNPUSA-N 0 0 162.229 0.545 10 0 ACAERN CCOCC[C@H](O)[C@H](O)CC 687685143 571941532 /nfs/dbraw/zinc/94/15/32/571941532.db2.gz ZTQPDPFZHCISOF-SFYZADRCSA-N 0 0 162.229 0.545 10 0 ACAERN COCCOCC[C@H](O)C(C)(C)O 687684240 571941546 /nfs/dbraw/zinc/94/15/46/571941546.db2.gz DVCIBFINIOUZHY-QMMMGPOBSA-N 0 0 192.255 0.171 10 0 ACAERN CO[C@H](C)CC(=O)Cc1cn(C)nn1 234766310 571941579 /nfs/dbraw/zinc/94/15/79/571941579.db2.gz KDVAKYJFNNAUQG-SSDOTTSWSA-N 0 0 197.238 0.352 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@H]1COCCO1 687684478 571941563 /nfs/dbraw/zinc/94/15/63/571941563.db2.gz JIGBFVNCYASUNC-DJLDLDEBSA-N 0 0 190.239 0.045 10 0 ACAERN COC[C@H](C)[C@@H](O)c1cn[nH]n1 687684322 571941593 /nfs/dbraw/zinc/94/15/93/571941593.db2.gz GODRFXMULUYDSN-CAHLUQPWSA-N 0 0 171.200 0.121 10 0 ACAERN CCOCCCN[S@@](=O)CC 687813672 571941595 /nfs/dbraw/zinc/94/15/95/571941595.db2.gz SKISLBCTEWSBSE-NSHDSACASA-N 0 0 179.285 0.686 10 0 ACAERN O=Cc1oc(C=O)c(C=O)c1C=O 39124115 571942242 /nfs/dbraw/zinc/94/22/42/571942242.db2.gz SOKUOYOIOZDCHJ-UHFFFAOYSA-N 0 0 180.115 0.530 10 0 ACAERN CCOCC[C@@H](O)[C@H](O)C(C)C 687684853 571941665 /nfs/dbraw/zinc/94/16/65/571941665.db2.gz URFJVBCRYSSBAS-RKDXNWHRSA-N 0 0 176.256 0.791 10 0 ACAERN Cc1[nH]nc(NC(N)=O)c1C 39133858 571941683 /nfs/dbraw/zinc/94/16/83/571941683.db2.gz UQTAMPGWULZQHM-GSVOUGTGSA-N 0 0 154.173 0.079 10 0 ACAERN CCOC(=O)[C@H](C)Nc1cnnn1C 300804940 571941695 /nfs/dbraw/zinc/94/16/95/571941695.db2.gz DKHZCHYIBTUTEI-LURJTMIESA-N 0 0 198.226 0.179 10 0 ACAERN CC(C)C[C@@H](CO)NC(=O)N(C)C 79055378 571941765 /nfs/dbraw/zinc/94/17/65/571941765.db2.gz LDEWKSGNMBITBO-QMMMGPOBSA-N 0 0 188.271 0.665 10 0 ACAERN CC(C)(C)OCc1noc(CN)n1 300808453 571941714 /nfs/dbraw/zinc/94/17/14/571941714.db2.gz BSQCQGIXGLNVIH-UHFFFAOYSA-N 0 0 185.227 0.843 10 0 ACAERN CCn1nncc1[C@H](NC)C(F)F 300807736 571941776 /nfs/dbraw/zinc/94/17/76/571941776.db2.gz FLFNJLQTNYOAPH-LURJTMIESA-N 0 0 190.197 0.824 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@@H](C)OC 687685072 571941829 /nfs/dbraw/zinc/94/18/29/571941829.db2.gz XSCRGWRVWDEGKC-XLPZGREQSA-N 0 0 162.229 0.665 10 0 ACAERN CCOCC[C@H](O)[C@H]1COCCO1 687684551 571941874 /nfs/dbraw/zinc/94/18/74/571941874.db2.gz KZWOJDDTEFYPDC-DTWKUNHWSA-N 0 0 190.239 0.189 10 0 ACAERN Cc1nn(-c2ccccc2)c(=O)n1N 69058529 571941881 /nfs/dbraw/zinc/94/18/81/571941881.db2.gz DJDGZVOMNGYQOG-UHFFFAOYSA-N 0 0 190.206 0.056 10 0 ACAERN CCOCC[C@@H](O)c1ncc[nH]1 687684107 571941901 /nfs/dbraw/zinc/94/19/01/571941901.db2.gz BHRHTIQZWMJACH-SSDOTTSWSA-N 0 0 170.212 0.870 10 0 ACAERN CC[N@H+](CCN)[C@@H](C)[C@@H](C)C(=O)[O-] 300808509 571941912 /nfs/dbraw/zinc/94/19/12/571941912.db2.gz KMNWAIXRGFBIHD-SFYZADRCSA-N 0 0 188.271 0.376 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1cn[nH]n1 687684324 571941952 /nfs/dbraw/zinc/94/19/52/571941952.db2.gz GODRFXMULUYDSN-IYSWYEEDSA-N 0 0 171.200 0.121 10 0 ACAERN CC[S@@](=O)Nc1ccncc1F 687813152 571941953 /nfs/dbraw/zinc/94/19/53/571941953.db2.gz ICZZNVXPSUJBGU-GFCCVEGCSA-N 0 0 188.227 0.738 10 0 ACAERN CC[S@](=O)Nc1ccncc1F 687813153 571941961 /nfs/dbraw/zinc/94/19/61/571941961.db2.gz ICZZNVXPSUJBGU-LBPRGKRZSA-N 0 0 188.227 0.738 10 0 ACAERN CC(C)[S@@](=O)NCc1ccon1 687813477 571941987 /nfs/dbraw/zinc/94/19/87/571941987.db2.gz IMACFYGRSQOTSX-GFCCVEGCSA-N 0 0 188.252 0.836 10 0 ACAERN CN1COCC1(C)C 31290810 571942187 /nfs/dbraw/zinc/94/21/87/571942187.db2.gz VJMGCRKBPXGKAH-UHFFFAOYSA-N 0 0 115.176 0.685 10 0 ACAERN CCOCC[C@H](O)[C@H](C)O 687684147 571942188 /nfs/dbraw/zinc/94/21/88/571942188.db2.gz CBCOHRKYCDLRLV-BQBZGAKWSA-N 0 0 148.202 0.155 10 0 ACAERN CO[C@H](C)C[C@@H](O)[C@H]1CCOC1 252808768 571942164 /nfs/dbraw/zinc/94/21/64/571942164.db2.gz DUPJGZSAHHMVBG-HRDYMLBCSA-N 0 0 174.240 0.809 10 0 ACAERN CCCn1nncc1N(CC)CCO 300804900 571942040 /nfs/dbraw/zinc/94/20/40/571942040.db2.gz DJYOVSUGDGJXMU-UHFFFAOYSA-N 0 0 198.270 0.507 10 0 ACAERN CCOCC[C@H](O)C(C)(C)O 687685122 571942170 /nfs/dbraw/zinc/94/21/70/571942170.db2.gz ZDHJVMDZKNFTRC-ZETCQYMHSA-N 0 0 162.229 0.545 10 0 ACAERN Cn1nccc1CNCc1cnoc1 70904739 571942068 /nfs/dbraw/zinc/94/20/68/571942068.db2.gz DQHFFXQVTOGXTJ-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN COC[C@H](C)[C@H](O)[C@H]1COCCO1 687684480 571942083 /nfs/dbraw/zinc/94/20/83/571942083.db2.gz JIGBFVNCYASUNC-YIZRAAEISA-N 0 0 190.239 0.045 10 0 ACAERN C[C@H](O)CCN(C)c1cnnn1C 300806560 571942092 /nfs/dbraw/zinc/94/20/92/571942092.db2.gz DPMWDXKIDKDWCX-ZETCQYMHSA-N 0 0 184.243 0.022 10 0 ACAERN Cc1ncnc(N(C)CCCO)c1F 300806112 571942125 /nfs/dbraw/zinc/94/21/25/571942125.db2.gz JXWLSLZZBGFYJV-UHFFFAOYSA-N 0 0 199.229 0.743 10 0 ACAERN COC[C@H](C)[C@H](O)C1(O)CCCC1 687684933 571942126 /nfs/dbraw/zinc/94/21/26/571942126.db2.gz WEXBFVRQLUYTRD-IUCAKERBSA-N 0 0 188.267 0.935 10 0 ACAERN CC[S@@](=O)NCc1ccn(C)n1 687813319 571942190 /nfs/dbraw/zinc/94/21/90/571942190.db2.gz XCSARMHXUDZBCS-GFCCVEGCSA-N 0 0 187.268 0.193 10 0 ACAERN CCOCC[C@H](O)[C@@H]1COCCO1 687684552 571942195 /nfs/dbraw/zinc/94/21/95/571942195.db2.gz KZWOJDDTEFYPDC-IUCAKERBSA-N 0 0 190.239 0.189 10 0 ACAERN COC(C)(C)CC[C@@H](O)[C@@H](C)O 234761795 571942212 /nfs/dbraw/zinc/94/22/12/571942212.db2.gz VQMXAGYVBQNCRZ-HTQZYQBOSA-N 0 0 176.256 0.933 10 0 ACAERN C[C@@H](O)CCN(C)c1cnnn1C 300806557 571942263 /nfs/dbraw/zinc/94/22/63/571942263.db2.gz DPMWDXKIDKDWCX-SSDOTTSWSA-N 0 0 184.243 0.022 10 0 ACAERN CC1=N[C@@H](C)OC1 31274105 571942267 /nfs/dbraw/zinc/94/22/67/571942267.db2.gz XHHACWPFKDHDGD-RXMQYKEDSA-N 0 0 99.133 0.824 10 0 endogenous,in-man ACAERN COC[C@H](C)[C@H](O)c1cn[nH]n1 687684323 571942300 /nfs/dbraw/zinc/94/23/00/571942300.db2.gz GODRFXMULUYDSN-FSPLSTOPSA-N 0 0 171.200 0.121 10 0 ACAERN CO[C@H](C)C[NH2+]C/C=C(/C)C(=O)[O-] 234768617 571942332 /nfs/dbraw/zinc/94/23/32/571942332.db2.gz FKOSGKUVZSOKDL-RBMBQVQZSA-N 0 0 187.239 0.642 10 0 ACAERN CO[C@@H](C(=O)c1nnnn1C)C(C)C 687903553 571942341 /nfs/dbraw/zinc/94/23/41/571942341.db2.gz XLDUPUMGVFBKCW-SSDOTTSWSA-N 0 0 198.226 0.064 10 0 ACAERN CCOCC[C@@H](O)C(C)(C)O 687685121 571942351 /nfs/dbraw/zinc/94/23/51/571942351.db2.gz ZDHJVMDZKNFTRC-SSDOTTSWSA-N 0 0 162.229 0.545 10 0 ACAERN CO[C@H](C)[C@@](C)(O)Cc1cn(C)nn1 234767997 571942355 /nfs/dbraw/zinc/94/23/55/571942355.db2.gz YOTLLNYUOVTFPF-APPZFPTMSA-N 0 0 199.254 0.144 10 0 ACAERN CCOCC[C@H](O)[C@H](O)C(C)C 687684851 571942386 /nfs/dbraw/zinc/94/23/86/571942386.db2.gz URFJVBCRYSSBAS-DTWKUNHWSA-N 0 0 176.256 0.791 10 0 ACAERN CNC(=O)[C@@H]1Cc2ccccc2C1=O 39124150 571942531 /nfs/dbraw/zinc/94/25/31/571942531.db2.gz USISRVLNDKARPP-SECBINFHSA-N 0 0 189.214 0.788 10 0 ACAERN CO[C@H](C)C[C@@H](NN)c1cnccn1 229841144 571942410 /nfs/dbraw/zinc/94/24/10/571942410.db2.gz IGDUXQLOVZWBTB-HTQZYQBOSA-N 0 0 196.254 0.406 10 0 ACAERN CC[S@@](=O)NCc1ccccn1 687813329 571942374 /nfs/dbraw/zinc/94/23/74/571942374.db2.gz YVIOQVJRUREJDS-GFCCVEGCSA-N 0 0 184.264 0.855 10 0 ACAERN CC[C@](C)(O)[C@H](O)[C@@H](C)COC 687685163 571942443 /nfs/dbraw/zinc/94/24/43/571942443.db2.gz LLUGDIQHUIFJJF-YIZRAAEISA-N 0 0 176.256 0.791 10 0 ACAERN CO[C@H](C(=O)c1nnnn1C)C(C)C 687903557 571942445 /nfs/dbraw/zinc/94/24/45/571942445.db2.gz XLDUPUMGVFBKCW-ZETCQYMHSA-N 0 0 198.226 0.064 10 0 ACAERN CCOCC[C@H](O)c1cn[nH]n1 687684158 571942450 /nfs/dbraw/zinc/94/24/50/571942450.db2.gz CENLXSJYPYRAGE-ZETCQYMHSA-N 0 0 171.200 0.265 10 0 ACAERN Cc1occc1C(=O)c1nnnn1C 687903083 571942452 /nfs/dbraw/zinc/94/24/52/571942452.db2.gz VNGJCRXCYZRXPR-UHFFFAOYSA-N 0 0 192.178 0.343 10 0 ACAERN CCC(=O)N1C=CN(C(=O)CC)C1 39125862 571942455 /nfs/dbraw/zinc/94/24/55/571942455.db2.gz DERDZHLLYBUZLY-UHFFFAOYSA-N 0 0 182.223 0.906 10 0 ACAERN CC[N@H+](CCN)[C@@H](C)[C@H](C)C(=O)[O-] 300808512 571942458 /nfs/dbraw/zinc/94/24/58/571942458.db2.gz KMNWAIXRGFBIHD-YUMQZZPRSA-N 0 0 188.271 0.376 10 0 ACAERN CC(C)[S@@](=O)NN(C)C 687813034 571942481 /nfs/dbraw/zinc/94/24/81/571942481.db2.gz OAEXAGKAJPOGSP-SECBINFHSA-N 0 0 150.247 0.125 10 0 ACAERN CCC[C@H](O)[C@H](O)CCOCC 687684188 571942494 /nfs/dbraw/zinc/94/24/94/571942494.db2.gz CZKPEEFRNHIMNA-DTWKUNHWSA-N 0 0 176.256 0.935 10 0 ACAERN CCOCC[C@@H](O)c1cn[nH]n1 687684157 571942595 /nfs/dbraw/zinc/94/25/95/571942595.db2.gz CENLXSJYPYRAGE-SSDOTTSWSA-N 0 0 171.200 0.265 10 0 ACAERN CC[C@](C)(O)[C@@H](O)[C@@H](C)COC 687685160 571942657 /nfs/dbraw/zinc/94/26/57/571942657.db2.gz LLUGDIQHUIFJJF-CIUDSAMLSA-N 0 0 176.256 0.791 10 0 ACAERN CC[S@@](=O)Nc1ccncc1C 687813323 571942816 /nfs/dbraw/zinc/94/28/16/571942816.db2.gz YFUNKOSBNKIABS-GFCCVEGCSA-N 0 0 184.264 0.907 10 0 ACAERN CCn1nncc1NC(C)(C)CCO 300806411 571942691 /nfs/dbraw/zinc/94/26/91/571942691.db2.gz DOCKMPWCIHNQQE-UHFFFAOYSA-N 0 0 198.270 0.871 10 0 ACAERN CCOC[C@H](C)N[S@](=O)CC 687813440 571942820 /nfs/dbraw/zinc/94/28/20/571942820.db2.gz FNPXEUJAJMPQRD-WRWORJQWSA-N 0 0 179.285 0.685 10 0 ACAERN CCOCC[C@@H](O)[C@@H](O)C(C)C 687684850 571942702 /nfs/dbraw/zinc/94/27/02/571942702.db2.gz URFJVBCRYSSBAS-BDAKNGLRSA-N 0 0 176.256 0.791 10 0 ACAERN CC[C@@H](O)[C@@H](O)CCOCCOC 687684257 571942722 /nfs/dbraw/zinc/94/27/22/571942722.db2.gz FHGZRCUDPJXYOZ-BDAKNGLRSA-N 0 0 192.255 0.171 10 0 ACAERN CCn1nncc1NC[C@H](C)CO 300808064 571942753 /nfs/dbraw/zinc/94/27/53/571942753.db2.gz DTRCRXNWOAOJEL-ZETCQYMHSA-N 0 0 184.243 0.338 10 0 ACAERN CCOCCCN[S@](=O)CC 687813671 571942951 /nfs/dbraw/zinc/94/29/51/571942951.db2.gz SKISLBCTEWSBSE-LLVKDONJSA-N 0 0 179.285 0.686 10 0 ACAERN S=C1CN2C(=S)CC[C@@H]2N1 39124691 571942963 /nfs/dbraw/zinc/94/29/63/571942963.db2.gz 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0.124 10 0 ACAERN COC[C@H](O)C1=COCCC1 139511998 571952644 /nfs/dbraw/zinc/95/26/44/571952644.db2.gz IRMGTMPTXZGRQZ-QMMMGPOBSA-N 0 0 158.197 0.688 10 0 ACAERN COC(C)(C)C[C@@H](O)CO 139541381 571952676 /nfs/dbraw/zinc/95/26/76/571952676.db2.gz FRSOHJDYMFJNMQ-ZCFIWIBFSA-N 0 0 148.202 0.155 10 0 ACAERN CC1=CC[C@H](O)[C@](C)(O)C1 140575429 571952772 /nfs/dbraw/zinc/95/27/72/571952772.db2.gz WPRBCQACXKGFAC-JGVFFNPUSA-N 0 0 142.198 0.838 10 0 ACAERN CC(C)N1CC(O)CN1C(C)C 39244836 571961496 /nfs/dbraw/zinc/96/14/96/571961496.db2.gz OQMZLUNZZDAAFG-UHFFFAOYSA-N 0 0 172.272 0.697 10 0 ACAERN CN(C)[C@@H]1OCCS1 39078065 571952741 /nfs/dbraw/zinc/95/27/41/571952741.db2.gz MQJKYODNZYDYPU-RXMQYKEDSA-N 0 0 133.216 0.595 10 0 ACAERN COC[C@H](C)C1(O)CC(OC)C1 687687193 571952776 /nfs/dbraw/zinc/95/27/76/571952776.db2.gz MSGLALBOHPXHCR-UEJVZZJDSA-N 0 0 174.240 0.809 10 0 ACAERN C[C@@H]1C[C@@H](C)N(C)C1=O 39077613 571952805 /nfs/dbraw/zinc/95/28/05/571952805.db2.gz ZBLCKMSVDNMPLC-PHDIDXHHSA-N 0 0 127.187 0.873 10 0 ACAERN O=c1ccn2c(n1)CCCC2 39080116 571952836 /nfs/dbraw/zinc/95/28/36/571952836.db2.gz JFGFQVPMGOJBQD-UHFFFAOYSA-N 0 0 150.181 0.580 10 0 ACAERN [O-][n+]1onc(CO)c1-c1cccs1 687756458 571952839 /nfs/dbraw/zinc/95/28/39/571952839.db2.gz RRFFCEZRSINDIP-UHFFFAOYSA-N 0 0 198.203 0.529 10 0 ACAERN COC(=O)CC[C@@H](OC)C(C)=O 145167966 571952933 /nfs/dbraw/zinc/95/29/33/571952933.db2.gz VJURAUPJICZZIF-SSDOTTSWSA-N 0 0 174.196 0.544 10 0 ACAERN C[C@]12C=CCCN1C(=O)C2 39078278 571952956 /nfs/dbraw/zinc/95/29/56/571952956.db2.gz UTTZUKXUFGCTLP-MRVPVSSYSA-N 0 0 137.182 0.937 10 0 ACAERN [O-][n+]1onc(CO)c1-c1ccco1 687756451 571952990 /nfs/dbraw/zinc/95/29/90/571952990.db2.gz NJCGXMVOVZGYAG-UHFFFAOYSA-N 0 0 182.135 0.060 10 0 ACAERN [O-][n+]1onc(-c2cccs2)c1CO 687756460 571952994 /nfs/dbraw/zinc/95/29/94/571952994.db2.gz ZJCJLDNNKFSTQF-UHFFFAOYSA-N 0 0 198.203 0.529 10 0 ACAERN CC(=O)Nc1ncc(F)cc1C(N)=O 40441741 571953041 /nfs/dbraw/zinc/95/30/41/571953041.db2.gz MHOIMGOWBSKXLB-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/95/37/18/571953718.db2.gz ZHIVYLGSEHFUKL-NKWVEPMBSA-N 0 0 137.182 0.793 10 0 ACAERN CCCCOC[C@H](O)CO[N+](=O)[O-] 687757725 571953738 /nfs/dbraw/zinc/95/37/38/571953738.db2.gz ASJHHXVWECUCOW-ZETCQYMHSA-N 0 0 193.199 0.372 10 0 ACAERN COC[C@H](C)C1(O)COCCOC1 687687705 571953786 /nfs/dbraw/zinc/95/37/86/571953786.db2.gz WGCNKLOESRDENK-QMMMGPOBSA-N 0 0 190.239 0.047 10 0 ACAERN OCCCN1CCSC1 39079702 571953787 /nfs/dbraw/zinc/95/37/87/571953787.db2.gz CGHBLTOTJQLZSM-UHFFFAOYSA-N 0 0 147.243 0.375 10 0 ACAERN CCCN1CC[C@@H](F)C1=O 39079430 571953802 /nfs/dbraw/zinc/95/38/02/571953802.db2.gz GZBQXQUFKORXNO-ZCFIWIBFSA-N 0 0 145.177 0.967 10 0 ACAERN Oc1csc(NCC2CC2)n1 140597486 571953842 /nfs/dbraw/zinc/95/38/42/571953842.db2.gz CODXKEBITPJCJM-UHFFFAOYSA-N 0 0 170.237 0.615 10 0 ACAERN CC1(C)[C@@H](O)CC[C@]1(C)O 139639443 571954244 /nfs/dbraw/zinc/95/42/44/571954244.db2.gz ULJUOSWQXFLRTK-XPUUQOCRSA-N 0 0 144.214 0.918 10 0 ACAERN COC[C@H](C)CC(N)=S 404255183 571954246 /nfs/dbraw/zinc/95/42/46/571954246.db2.gz NGVKBSQWGNJGML-RXMQYKEDSA-N 0 0 147.243 0.945 10 0 ACAERN COc1n[nH]c(=O)c2ccncc12 40450011 571954039 /nfs/dbraw/zinc/95/40/39/571954039.db2.gz ILWNXOZSWDYGFK-UHFFFAOYSA-N 0 0 177.163 0.739 10 0 ACAERN Cn1cnc(C[C@H]2COC(=O)N2)c1 139668652 571954026 /nfs/dbraw/zinc/95/40/26/571954026.db2.gz SSELHBNZCRLYTD-ZETCQYMHSA-N 0 0 181.195 0.071 10 0 ACAERN CO[C@@H]1CCC[C@H]1[NH2+]C/C=C/C(=O)[O-] 234778963 571954133 /nfs/dbraw/zinc/95/41/33/571954133.db2.gz MYBRQMKKOHUAHU-PVNVNXCXSA-N 0 0 199.250 0.784 10 0 ACAERN CS(=O)(=O)[C@@H](C[NH3+])c1ccccc1 139616983 571954138 /nfs/dbraw/zinc/95/41/38/571954138.db2.gz LCSTUHDZSVXWOA-VIFPVBQESA-N 0 0 199.275 0.731 10 0 ACAERN COC[C@H](C)[NH2+][C@H](C)C(OC)OC 79608080 571954264 /nfs/dbraw/zinc/95/42/64/571954264.db2.gz BNQFPNCOXNCSMP-JGVFFNPUSA-N 0 0 191.271 0.618 10 0 ACAERN C[C@@H]1C(=O)N(C)C[C@@H]1C 39077600 571954268 /nfs/dbraw/zinc/95/42/68/571954268.db2.gz PYNAPJPRIRHMGH-WDSKDSINSA-N 0 0 127.187 0.731 10 0 ACAERN CCn1cncc1C[C@@H]1COC(=O)N1 139666797 571954228 /nfs/dbraw/zinc/95/42/28/571954228.db2.gz BIVIBXSEHDTCCZ-SSDOTTSWSA-N 0 0 195.222 0.554 10 0 ACAERN C[C@@H]1CN(C)CON1C 39077810 571954363 /nfs/dbraw/zinc/95/43/63/571954363.db2.gz ZNIRAYKLFMAOMD-ZCFIWIBFSA-N 0 0 130.191 0.141 10 0 ACAERN C[NH2+]CC(=O)Nc1c(C)nn(C)c1C 40419282 571954468 /nfs/dbraw/zinc/95/44/68/571954468.db2.gz PHAYOPBPABRQHI-UHFFFAOYSA-N 0 0 196.254 0.195 10 0 ACAERN CC(=O)NCSC(=S)N(C)C 31623169 571954698 /nfs/dbraw/zinc/95/46/98/571954698.db2.gz JLGYJMQOQZQGEM-UHFFFAOYSA-N 0 0 192.309 0.660 10 0 ACAERN CC(C)N1CC[C@@H](F)C1=O 39079427 571954498 /nfs/dbraw/zinc/95/44/98/571954498.db2.gz PGCAYPJPICQULU-ZCFIWIBFSA-N 0 0 145.177 0.965 10 0 ACAERN CN1CCC[C@H](F)C1=O 39077861 571954503 /nfs/dbraw/zinc/95/45/03/571954503.db2.gz HCOABOUAONQTFR-YFKPBYRVSA-N 0 0 131.150 0.577 10 0 ACAERN C[C@H]1CN(C)CON1C 39077811 571954546 /nfs/dbraw/zinc/95/45/46/571954546.db2.gz ZNIRAYKLFMAOMD-LURJTMIESA-N 0 0 130.191 0.141 10 0 ACAERN CO[P@]1(=O)O[C@@H](C)C[C@@H]1O 139596634 571954618 /nfs/dbraw/zinc/95/46/18/571954618.db2.gz DAFIDEDRUUHSFZ-LYAQYDMKSA-N 0 0 166.113 0.953 10 0 ACAERN CO[C@H](C)C[C@](C)(C[NH3+])C(=O)[O-] 234779554 571954630 /nfs/dbraw/zinc/95/46/30/571954630.db2.gz ZZSUWYLYUZFWRI-HTRCEHHLSA-N 0 0 175.228 0.461 10 0 ACAERN CCc1c[nH]c(=O)c(N)c1C 139619114 571955778 /nfs/dbraw/zinc/95/57/78/571955778.db2.gz XWZZZSJSTCWFTI-UHFFFAOYSA-N 0 0 152.197 0.828 10 0 ACAERN COCCOC[C@@H](O)[C@@H](C)COC 687687767 571954642 /nfs/dbraw/zinc/95/46/42/571954642.db2.gz ZTKYFOFBFQTGJY-DTWKUNHWSA-N 0 0 192.255 0.293 10 0 ACAERN CCO[C@@H]1C[C@@H](O)[C@@H]2C[C@H]12 139638799 571954644 /nfs/dbraw/zinc/95/46/44/571954644.db2.gz IMLGBFNUUXSYAE-ULAWRXDQSA-N 0 0 142.198 0.792 10 0 ACAERN CCO[C@@H]1C[C@H](O)[C@@H]2C[C@H]12 139638684 571954647 /nfs/dbraw/zinc/95/46/47/571954647.db2.gz IMLGBFNUUXSYAE-VGRMVHKJSA-N 0 0 142.198 0.792 10 0 ACAERN Cc1cnn(C)c1/C=C\CO 394818742 571954656 /nfs/dbraw/zinc/95/46/56/571954656.db2.gz DXCBBIZXBUQERN-ARJAWSKDSA-N 0 0 152.197 0.734 10 0 ACAERN CCn1cncc1C[C@H]1COC(=O)N1 139666914 571954664 /nfs/dbraw/zinc/95/46/64/571954664.db2.gz BIVIBXSEHDTCCZ-ZETCQYMHSA-N 0 0 195.222 0.554 10 0 ACAERN NC(=O)Cc1ncc(F)cc1F 139670430 571954748 /nfs/dbraw/zinc/95/47/48/571954748.db2.gz VKAVEQZKMVDPNS-UHFFFAOYSA-N 0 0 172.134 0.388 10 0 ACAERN COCCOC[C@H](O)[C@H](C)COC 687687766 571954753 /nfs/dbraw/zinc/95/47/53/571954753.db2.gz ZTKYFOFBFQTGJY-BDAKNGLRSA-N 0 0 192.255 0.293 10 0 ACAERN CCCCOC[C@@H](O)CO[N+](=O)[O-] 687757724 571954811 /nfs/dbraw/zinc/95/48/11/571954811.db2.gz ASJHHXVWECUCOW-SSDOTTSWSA-N 0 0 193.199 0.372 10 0 ACAERN Cn1c(=O)[nH]c2ccnc(Cl)c21 139596207 571954880 /nfs/dbraw/zinc/95/48/80/571954880.db2.gz OINZYFCVYWIRRO-UHFFFAOYSA-N 0 0 183.598 0.915 10 0 ACAERN O=[P@@]([O-])(O)CC1CC[NH2+]CC1 140639638 571954870 /nfs/dbraw/zinc/95/48/70/571954870.db2.gz IQHABJZYPMAOIZ-UHFFFAOYSA-N 0 0 179.156 0.164 10 0 ACAERN COC[C@@H](C)C1(O)COCCOC1 687687703 571954892 /nfs/dbraw/zinc/95/48/92/571954892.db2.gz WGCNKLOESRDENK-MRVPVSSYSA-N 0 0 190.239 0.047 10 0 ACAERN CCC[C@H](COC)[NH2+][C@H](C)C(=O)[O-] 79744239 571954911 /nfs/dbraw/zinc/95/49/11/571954911.db2.gz HDVWUXRAYKPARC-HTQZYQBOSA-N 0 0 189.255 0.864 10 0 ACAERN CO[C@H](C)C[NH2+][C@@H]1CC[C@@H]1C(=O)[O-] 234780889 571954956 /nfs/dbraw/zinc/95/49/56/571954956.db2.gz PVMVOMSVEXLVBT-GJMOJQLCSA-N 0 0 187.239 0.474 10 0 ACAERN CC1=C(CO)[C@H](C)CO1 139620424 571954972 /nfs/dbraw/zinc/95/49/72/571954972.db2.gz RUQPXVBUDIMPNO-RXMQYKEDSA-N 0 0 128.171 0.919 10 0 ACAERN CCN(CC)c1nc(N)nc(OC)n1 79716672 571955042 /nfs/dbraw/zinc/95/50/42/571955042.db2.gz NMZWYPFDVAORRR-UHFFFAOYSA-N 0 0 197.242 0.309 10 0 ACAERN Cc1cnc(C)c(-n2cnc(N)n2)n1 40516887 571955052 /nfs/dbraw/zinc/95/50/52/571955052.db2.gz KNEKCNJPYDJGHJ-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Brc1cncnn1 40542717 571955079 /nfs/dbraw/zinc/95/50/79/571955079.db2.gz FCBHYMSIPSWORW-UHFFFAOYSA-N 0 0 159.974 0.634 10 0 ACAERN CC(C)/C=C\[C@@H](O)CO 79706796 571955090 /nfs/dbraw/zinc/95/50/90/571955090.db2.gz SYXCCNUCRCFYJK-KFOINNEUSA-N 0 0 130.187 0.552 10 0 ACAERN CCOC(=O)CN[C@H](CC)COC 79712457 571955214 /nfs/dbraw/zinc/95/52/14/571955214.db2.gz LMJWYFDQEADRJH-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN O=C1C[C@H]2C[C@H](CCC2=O)N1 139604659 571955217 /nfs/dbraw/zinc/95/52/17/571955217.db2.gz MLCQBYJGUZGONN-RITPCOANSA-N 0 0 153.181 0.244 10 0 ACAERN CN(C(=O)C(F)F)[C@H]1CCOC1 234312999 571955227 /nfs/dbraw/zinc/95/52/27/571955227.db2.gz LSCNFZXEDNZNQZ-YFKPBYRVSA-N 0 0 179.166 0.499 10 0 ACAERN OCCOCCOCCOCl 113904621 571955273 /nfs/dbraw/zinc/95/52/73/571955273.db2.gz CUARZKBJUQLPSQ-UHFFFAOYSA-N 0 0 184.619 0.182 10 0 ACAERN CCn1cnc(C[C@H]2COC(=O)N2)c1 139668339 571955329 /nfs/dbraw/zinc/95/53/29/571955329.db2.gz ZHCCCXYUCSQASV-QMMMGPOBSA-N 0 0 195.222 0.554 10 0 ACAERN CCc1[nH+]c(N)[nH]c1C(C)(C)O 139624147 571955335 /nfs/dbraw/zinc/95/53/35/571955335.db2.gz CSQBLPHENMHFEW-UHFFFAOYSA-N 0 0 169.228 0.782 10 0 ACAERN COC[C@H](C)OC[C@@H](O)CSC 234780917 571955393 /nfs/dbraw/zinc/95/53/93/571955393.db2.gz QLHASVOFNPCKCL-JGVFFNPUSA-N 0 0 194.296 0.762 10 0 ACAERN Cc1nc2c(c(=O)[nH]1)C[C@H](C)C2 140640754 571955411 /nfs/dbraw/zinc/95/54/11/571955411.db2.gz IVXOYSBSOFBKHL-YFKPBYRVSA-N 0 0 164.208 0.813 10 0 ACAERN Cn1cnc(C[C@@H]2COC(=O)N2)c1 139668502 571955525 /nfs/dbraw/zinc/95/55/25/571955525.db2.gz SSELHBNZCRLYTD-SSDOTTSWSA-N 0 0 181.195 0.071 10 0 ACAERN Nc1[nH]c(=S)nc2cnncc12 139646810 571955550 /nfs/dbraw/zinc/95/55/50/571955550.db2.gz OGAIBOQNFKCUFI-UHFFFAOYSA-N 0 0 179.208 0.665 10 0 ACAERN C[C@@H]1CC[C@@H](O)[C@@](C)(O)C1 139611978 571955571 /nfs/dbraw/zinc/95/55/71/571955571.db2.gz UTKAJPPSRZWCPI-PRJMDXOYSA-N 0 0 144.214 0.918 10 0 ACAERN COC(=O)/C(C)=C\CO 79888714 571955613 /nfs/dbraw/zinc/95/56/13/571955613.db2.gz FKRANOXLYCXMOV-HYXAFXHYSA-N 0 0 130.143 0.098 10 0 ACAERN CN(CCCO)c1ncc(C=O)cn1 300816243 571955621 /nfs/dbraw/zinc/95/56/21/571955621.db2.gz MAJCCVRQDUPJDO-UHFFFAOYSA-N 0 0 195.222 0.108 10 0 ACAERN [O-][n+]1cccc2c1CCC[C@@H]2O 687757868 571955627 /nfs/dbraw/zinc/95/56/27/571955627.db2.gz QYDBAXXFKPPAJV-VIFPVBQESA-N 0 0 165.192 0.690 10 0 ACAERN COCCC1(CN2CCNC2=O)CC1 234790178 571957326 /nfs/dbraw/zinc/95/73/26/571957326.db2.gz UBVOHPMOQVMMSI-UHFFFAOYSA-N 0 0 198.266 0.828 10 0 ACAERN Cc1ccc2c([n+]1[O-])[C@H](O)CCC2 687758311 571955689 /nfs/dbraw/zinc/95/56/89/571955689.db2.gz VPPYBSHAISFGGP-SECBINFHSA-N 0 0 179.219 0.998 10 0 ACAERN COCCOCC[C@@H](O)C(F)F 687688431 571956700 /nfs/dbraw/zinc/95/67/00/571956700.db2.gz MCHXRCVHOLEGBE-ZCFIWIBFSA-N 0 0 184.182 0.666 10 0 ACAERN CNC(=O)O[C@H](C)c1ccc[n+]([O-])c1 687758353 571956701 /nfs/dbraw/zinc/95/67/01/571956701.db2.gz FZIIWVZFPZPFPM-SSDOTTSWSA-N 0 0 196.206 0.737 10 0 ACAERN CCCC[C@@H](O)CO[N+](=O)[O-] 687757830 571955717 /nfs/dbraw/zinc/95/57/17/571955717.db2.gz FGVUHVRIXFWTDQ-ZCFIWIBFSA-N 0 0 163.173 0.746 10 0 ACAERN CCCC[C@H](O)CO[N+](=O)[O-] 687757829 571955736 /nfs/dbraw/zinc/95/57/36/571955736.db2.gz FGVUHVRIXFWTDQ-LURJTMIESA-N 0 0 163.173 0.746 10 0 ACAERN CCCC[C@@H](CO)O[N+](=O)[O-] 687757837 571955738 /nfs/dbraw/zinc/95/57/38/571955738.db2.gz WNZDORMXFCCFFY-LURJTMIESA-N 0 0 163.173 0.746 10 0 ACAERN C[C@@H](O)Cc1cccc[n+]1[O-] 687757852 571955744 /nfs/dbraw/zinc/95/57/44/571955744.db2.gz ICTZISLSJDTQNZ-SSDOTTSWSA-N 0 0 153.181 0.243 10 0 ACAERN CO[C@H](C)[C@](C)(O)Cc1cn(C)nn1 234779242 571955753 /nfs/dbraw/zinc/95/57/53/571955753.db2.gz YOTLLNYUOVTFPF-VXNVDRBHSA-N 0 0 199.254 0.144 10 0 ACAERN CS(=O)(=O)[C@H](C[NH3+])c1ccccc1 139617110 571955788 /nfs/dbraw/zinc/95/57/88/571955788.db2.gz LCSTUHDZSVXWOA-SECBINFHSA-N 0 0 199.275 0.731 10 0 ACAERN OCc1noc2nc(F)ccc12 139688430 571955814 /nfs/dbraw/zinc/95/58/14/571955814.db2.gz WMSYCQSFHUKLRG-UHFFFAOYSA-N 0 0 168.127 0.854 10 0 ACAERN C=CC1=NC2=NC(=O)CSC2=CN1 139698600 571955835 /nfs/dbraw/zinc/95/58/35/571955835.db2.gz QJGZSMHRBVQVTA-UHFFFAOYSA-N 0 0 193.231 0.687 10 0 ACAERN CNC(=O)OCc1cc[n+]([O-])cc1 687758348 571955857 /nfs/dbraw/zinc/95/58/57/571955857.db2.gz DILBZYJVHYVHGK-UHFFFAOYSA-N 0 0 182.179 0.176 10 0 ACAERN CCCOC(=O)[C@H]1CCCN1C(C)=O 113898963 571955870 /nfs/dbraw/zinc/95/58/70/571955870.db2.gz RIPTVBKUXFMFEK-SECBINFHSA-N 0 0 199.250 0.951 10 0 ACAERN C[C@H](O)Cc1cccc[n+]1[O-] 687757853 571955907 /nfs/dbraw/zinc/95/59/07/571955907.db2.gz ICTZISLSJDTQNZ-ZETCQYMHSA-N 0 0 153.181 0.243 10 0 ACAERN CC1(C)[C@H](O)CC[C@@]1(C)O 139639037 571955914 /nfs/dbraw/zinc/95/59/14/571955914.db2.gz ULJUOSWQXFLRTK-HTRCEHHLSA-N 0 0 144.214 0.918 10 0 ACAERN Clc1cnncn1 40542709 571955964 /nfs/dbraw/zinc/95/59/64/571955964.db2.gz FWVAFTVUKHYBEA-UHFFFAOYSA-N 0 0 115.523 0.525 10 0 ACAERN [O-][n+]1ccc(-c2n[nH]c(=S)[nH]2)cc1 687758844 571955967 /nfs/dbraw/zinc/95/59/67/571955967.db2.gz ALZQUOJWPHNSMD-UHFFFAOYSA-N 0 0 194.219 0.394 10 0 ACAERN CC(=O)Nc1cccc2no[n+]([O-])c12 687758881 571956058 /nfs/dbraw/zinc/95/60/58/571956058.db2.gz VSNVOLIDVJJBOY-UHFFFAOYSA-N 0 0 193.162 0.420 10 0 ACAERN CCCOCCCNC(N)=O 79836401 571956101 /nfs/dbraw/zinc/95/61/01/571956101.db2.gz PTDCVUBVNKGOOD-UHFFFAOYSA-N 0 0 160.217 0.471 10 0 ACAERN CC(C)C(=O)N[C@H]1CSC[C@H]1O 12031500 571956145 /nfs/dbraw/zinc/95/61/45/571956145.db2.gz ZTHNLXGPXXISMA-NKWVEPMBSA-N 0 0 189.280 0.235 10 0 ACAERN C[NH+]1CCC(/C=C/C(=O)[O-])CC1 39082742 571956151 /nfs/dbraw/zinc/95/61/51/571956151.db2.gz NCUPEVINBPLGHG-NSCUHMNNSA-N 0 0 169.224 0.969 10 0 ACAERN O[C@H]1[C@H](O)C=CO[C@@H]1c1ccccc1 40487264 571956255 /nfs/dbraw/zinc/95/62/55/571956255.db2.gz IIOPZIYONSVLDL-OUAUKWLOSA-N 0 0 192.214 0.993 10 0 ACAERN CCC[C@@H](COC)[NH2+][C@H](C)C(=O)[O-] 79744236 571956261 /nfs/dbraw/zinc/95/62/61/571956261.db2.gz HDVWUXRAYKPARC-SFYZADRCSA-N 0 0 189.255 0.864 10 0 ACAERN Cc1nc2c(c(=O)[nH]1)C[C@@H](C)C2 140640906 571956263 /nfs/dbraw/zinc/95/62/63/571956263.db2.gz IVXOYSBSOFBKHL-RXMQYKEDSA-N 0 0 164.208 0.813 10 0 ACAERN Cc1c[n+]([O-])ccc1CCO 687757904 571956297 /nfs/dbraw/zinc/95/62/97/571956297.db2.gz UBZSQDBMEDMPJU-UHFFFAOYSA-N 0 0 153.181 0.163 10 0 ACAERN C=CC(=O)NCCC1(O)CCCC1 404170385 571956362 /nfs/dbraw/zinc/95/63/62/571956362.db2.gz NMHCQFROHUTVFP-UHFFFAOYSA-N 0 0 183.251 0.984 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CCO[C@@H]1C)C(=O)[O-] 235527136 571956372 /nfs/dbraw/zinc/95/63/72/571956372.db2.gz IVGOYXHCYYUYDF-XLPZGREQSA-N 0 0 187.239 0.474 10 0 ACAERN O=c1nnc2cc(O)ccc2[nH]1 140608008 571956455 /nfs/dbraw/zinc/95/64/55/571956455.db2.gz LZUWXKDKQAQKFK-UHFFFAOYSA-N 0 0 163.136 0.436 10 0 ACAERN COc1ccc(OC)c(C=O)n1 140640535 571956515 /nfs/dbraw/zinc/95/65/15/571956515.db2.gz AIADNFCJHLUCEV-UHFFFAOYSA-N 0 0 167.164 0.911 10 0 ACAERN CC[C@@H](COC)NCC(=O)OC 79706064 571956526 /nfs/dbraw/zinc/95/65/26/571956526.db2.gz JKPIXTXNRPXXEE-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN CO[C@H](C)C[NH2+][C@H]1CC[C@@H]1C(=O)[O-] 234784008 571956541 /nfs/dbraw/zinc/95/65/41/571956541.db2.gz PVMVOMSVEXLVBT-CSMHCCOUSA-N 0 0 187.239 0.474 10 0 ACAERN Cn1nnc(CC2=CCC(=O)CC2)n1 687688690 571956664 /nfs/dbraw/zinc/95/66/64/571956664.db2.gz NJCNSJVGGRFWAH-UHFFFAOYSA-N 0 0 192.222 0.432 10 0 ACAERN Nc1ccnc2snnc12 31719210 571957360 /nfs/dbraw/zinc/95/73/60/571957360.db2.gz RLHPPGASWHHQAY-UHFFFAOYSA-N 0 0 152.182 0.669 10 0 ACAERN COC(=O)c1c(C(F)F)noc1N 39083791 571957363 /nfs/dbraw/zinc/95/73/63/571957363.db2.gz UUHKPQGXGSZNAY-UHFFFAOYSA-N 0 0 192.121 0.981 10 0 ACAERN [O-][n+]1cccc2c1CCC[C@H]2O 687757867 571956715 /nfs/dbraw/zinc/95/67/15/571956715.db2.gz QYDBAXXFKPPAJV-SECBINFHSA-N 0 0 165.192 0.690 10 0 ACAERN CCc1[nH]c(=O)[nH]c1C(=O)OC 40504116 571956795 /nfs/dbraw/zinc/95/67/95/571956795.db2.gz GZMICUDOTNUYNK-UHFFFAOYSA-N 0 0 170.168 0.052 10 0 ACAERN [NH3+]C[P@](=O)([O-])c1ccccc1 31719905 571957863 /nfs/dbraw/zinc/95/78/63/571957863.db2.gz JYVWZHOGCZHONC-UHFFFAOYSA-N 0 0 171.136 0.499 10 0 ACAERN CNC(=O)OCc1ccc[n+]([O-])c1 687758344 571956840 /nfs/dbraw/zinc/95/68/40/571956840.db2.gz BRZJLBTZTZOFHJ-UHFFFAOYSA-N 0 0 182.179 0.176 10 0 ACAERN Cc1cc(-n2cnc(N)n2)nc(C)n1 40516967 571956902 /nfs/dbraw/zinc/95/69/02/571956902.db2.gz COOJFRCVIZLRRG-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CC[C@H](COC)NCC(=O)OC 79706072 571956946 /nfs/dbraw/zinc/95/69/46/571956946.db2.gz JKPIXTXNRPXXEE-SSDOTTSWSA-N 0 0 175.228 0.174 10 0 ACAERN COc1nc(O)nc(=S)s1 38634600 571956972 /nfs/dbraw/zinc/95/69/72/571956972.db2.gz KLEVLAOKPYVALO-UHFFFAOYSA-N 0 0 176.222 0.569 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cnn(C(C)C)c1 234470459 571956981 /nfs/dbraw/zinc/95/69/81/571956981.db2.gz DZMYABWKZPWNRM-QMMMGPOBSA-N 0 0 197.238 0.809 10 0 ACAERN Cc1ncn(-c2ccc(N)cn2)n1 140603708 571957041 /nfs/dbraw/zinc/95/70/41/571957041.db2.gz ZOOJFSQAINJZJV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CON(C)C(=O)/C=C\c1ccnn1C 214769582 571957875 /nfs/dbraw/zinc/95/78/75/571957875.db2.gz UWTZBEQZPMSCHJ-PLNGDYQASA-N 0 0 195.222 0.453 10 0 ACAERN Cc1cnc(C)c(-n2ccc(N)n2)n1 40516753 571957055 /nfs/dbraw/zinc/95/70/55/571957055.db2.gz IXXSMEXVDPBGRT-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN COC(=O)[C@H]1NCC(=O)c2ccoc21 140614352 571957118 /nfs/dbraw/zinc/95/71/18/571957118.db2.gz KFZUTPBYEOLWLA-ZETCQYMHSA-N 0 0 195.174 0.280 10 0 ACAERN O[C@@H]1[C@H](c2ccccc2)OC=C[C@H]1O 40487265 571957156 /nfs/dbraw/zinc/95/71/56/571957156.db2.gz IIOPZIYONSVLDL-VWYCJHECSA-N 0 0 192.214 0.993 10 0 ACAERN Nc1nccc2snnc12 31719724 571957159 /nfs/dbraw/zinc/95/71/59/571957159.db2.gz WKUNEHZJSODYDO-UHFFFAOYSA-N 0 0 152.182 0.669 10 0 ACAERN CCOC(=O)CN[C@@H](CC)COC 79712455 571957186 /nfs/dbraw/zinc/95/71/86/571957186.db2.gz LMJWYFDQEADRJH-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN CN[C@H](C(N)=O)c1cnn(C(C)C)c1 234469665 571957265 /nfs/dbraw/zinc/95/72/65/571957265.db2.gz VFIOERPOJWOCNL-QMMMGPOBSA-N 0 0 196.254 0.210 10 0 ACAERN C[C@H](O)COC1CCC(CO)CC1 235526839 571957287 /nfs/dbraw/zinc/95/72/87/571957287.db2.gz DCAQSCOJMYHJLP-IDKOKCKLSA-N 0 0 188.267 0.935 10 0 ACAERN C[C@H](O)C[C@H]1CCN(C)CC1=O 76598543 571957305 /nfs/dbraw/zinc/95/73/05/571957305.db2.gz UDJLEQYIACPXQX-JGVFFNPUSA-N 0 0 171.240 0.278 10 0 ACAERN COn1c(N)c(N)c2cc[nH]c21 140632918 571957400 /nfs/dbraw/zinc/95/74/00/571957400.db2.gz FXLGYWJNYHOAML-UHFFFAOYSA-N 0 0 166.184 0.192 10 0 ACAERN COC(=O)[C@@H]1NCC(=O)c2ccoc21 140614234 571957413 /nfs/dbraw/zinc/95/74/13/571957413.db2.gz KFZUTPBYEOLWLA-SSDOTTSWSA-N 0 0 195.174 0.280 10 0 ACAERN CCCC[C@H](CO)O[N+](=O)[O-] 687757838 571957469 /nfs/dbraw/zinc/95/74/69/571957469.db2.gz WNZDORMXFCCFFY-ZCFIWIBFSA-N 0 0 163.173 0.746 10 0 ACAERN Cc1cc(-n2cc(N)cn2)nc(C)n1 40516471 571957470 /nfs/dbraw/zinc/95/74/70/571957470.db2.gz XPYBSPLAIRCHNU-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN COC[C@@H](CNCC(F)F)OC 234784372 571957473 /nfs/dbraw/zinc/95/74/73/571957473.db2.gz FSBPTJWSVFEXBN-ZCFIWIBFSA-N 0 0 183.198 0.503 10 0 ACAERN C[C@@H]1CC=C(CO)O1 140691061 571958137 /nfs/dbraw/zinc/95/81/37/571958137.db2.gz LZUWGLQEZHKPAX-RXMQYKEDSA-N 0 0 114.144 0.671 10 0 ACAERN C[C@H]([NH3+])c1nc(CC(=O)[O-])cs1 11887424 571957561 /nfs/dbraw/zinc/95/75/61/571957561.db2.gz QQEWBOJJRZNWCY-BYPYZUCNSA-N 0 0 186.236 0.790 10 0 ACAERN Cc1ccc2c([n+]1[O-])[C@@H](O)CCC2 687758312 571957567 /nfs/dbraw/zinc/95/75/67/571957567.db2.gz VPPYBSHAISFGGP-VIFPVBQESA-N 0 0 179.219 0.998 10 0 ACAERN CCC[C@@H](COC)[NH2+][C@@H](C)C(=O)[O-] 79744231 571957594 /nfs/dbraw/zinc/95/75/94/571957594.db2.gz HDVWUXRAYKPARC-YUMQZZPRSA-N 0 0 189.255 0.864 10 0 ACAERN CNC(=O)OCc1cccc[n+]1[O-] 687758230 571957598 /nfs/dbraw/zinc/95/75/98/571957598.db2.gz WDKMXKFCPAMTBG-UHFFFAOYSA-N 0 0 182.179 0.176 10 0 ACAERN NC(=O)C1=CCc2ccccc2O1 140623615 571957664 /nfs/dbraw/zinc/95/76/64/571957664.db2.gz BQNJCOMADRHVEL-UHFFFAOYSA-N 0 0 175.187 0.991 10 0 ACAERN CCC[C@H](COC)[NH2+][C@@H](C)C(=O)[O-] 79744233 571957638 /nfs/dbraw/zinc/95/76/38/571957638.db2.gz HDVWUXRAYKPARC-JGVFFNPUSA-N 0 0 189.255 0.864 10 0 ACAERN CNC(=O)O[C@@H](C)c1ccc[n+]([O-])c1 687758354 571957649 /nfs/dbraw/zinc/95/76/49/571957649.db2.gz FZIIWVZFPZPFPM-ZETCQYMHSA-N 0 0 196.206 0.737 10 0 ACAERN CCNC(=O)/C=C\c1ccnn1C 214769471 571957730 /nfs/dbraw/zinc/95/77/30/571957730.db2.gz NINYJZUBUMGLEU-PLNGDYQASA-N 0 0 179.223 0.569 10 0 ACAERN CCC1NC(=C2C=NN=N2)NC1=O 234315470 571957797 /nfs/dbraw/zinc/95/77/97/571957797.db2.gz RRBZJRSDSUQQOJ-UHFFFAOYSA-N 0 0 179.183 0.463 10 0 ACAERN CC(C)C(=O)N[C@H]1CSC[C@@H]1O 12031494 571958087 /nfs/dbraw/zinc/95/80/87/571958087.db2.gz ZTHNLXGPXXISMA-BQBZGAKWSA-N 0 0 189.280 0.235 10 0 ACAERN CCNC(=O)c1c[n+]([O-])c(C)c(C)n1 687760322 571958106 /nfs/dbraw/zinc/95/81/06/571958106.db2.gz VYQLRWGSQDMWHU-UHFFFAOYSA-N 0 0 195.222 0.082 10 0 ACAERN Cc1[nH]c(=O)c[n+]([O-])c1C 687758965 571960451 /nfs/dbraw/zinc/96/04/51/571960451.db2.gz WOYBZMMAKHKGIA-UHFFFAOYSA-N 0 0 140.142 0.037 10 0 ACAERN CCOC(C)(C)[C@H](N)c1nnnn1C 687927082 571958185 /nfs/dbraw/zinc/95/81/85/571958185.db2.gz RQPGCKHVDLSTTK-ZCFIWIBFSA-N 0 0 199.258 0.025 10 0 ACAERN CCOC(=O)C[C@@]1(O)CCOC1 70993500 571958195 /nfs/dbraw/zinc/95/81/95/571958195.db2.gz GGHLZTCIXBMUKI-QMMMGPOBSA-N 0 0 174.196 0.091 10 0 ACAERN Cc1nc(CN)sc1C(=O)N(C)C 11886816 571958208 /nfs/dbraw/zinc/95/82/08/571958208.db2.gz CKDIAMMKBBXDTJ-UHFFFAOYSA-N 0 0 199.279 0.612 10 0 ACAERN C[N@H+](CCC[NH2+]C1CC1)CC(=O)[O-] 687759394 571958231 /nfs/dbraw/zinc/95/82/31/571958231.db2.gz HZXMOPYEBZUILI-UHFFFAOYSA-N 0 0 186.255 0.145 10 0 ACAERN CNC(=O)CSc1ccc(C=O)o1 300817029 571958267 /nfs/dbraw/zinc/95/82/67/571958267.db2.gz MCLIPQLKGSZLBQ-UHFFFAOYSA-N 0 0 199.231 0.930 10 0 ACAERN COCCOC[C@@H](O)CSC 234784111 571958287 /nfs/dbraw/zinc/95/82/87/571958287.db2.gz PLSTXPGNVWPEFX-SSDOTTSWSA-N 0 0 180.269 0.373 10 0 ACAERN COCCOCCCNCC(F)F 234781741 571958305 /nfs/dbraw/zinc/95/83/05/571958305.db2.gz IAZSWUBTJDMFEK-UHFFFAOYSA-N 0 0 197.225 0.894 10 0 ACAERN C[C@H]1CC=C(CO)O1 140691233 571958336 /nfs/dbraw/zinc/95/83/36/571958336.db2.gz LZUWGLQEZHKPAX-YFKPBYRVSA-N 0 0 114.144 0.671 10 0 ACAERN CCc1[nH]c(-c2nc[nH]n2)nc1O 234317463 571958349 /nfs/dbraw/zinc/95/83/49/571958349.db2.gz YWHSGSWMMVPUOM-UHFFFAOYSA-N 0 0 179.183 0.463 10 0 ACAERN CCOC(=O)C[C@]1(O)CCOC1 70993498 571958403 /nfs/dbraw/zinc/95/84/03/571958403.db2.gz GGHLZTCIXBMUKI-MRVPVSSYSA-N 0 0 174.196 0.091 10 0 ACAERN C/C=C\C=C/C(=O)NCCC(=O)OC 80024377 571958406 /nfs/dbraw/zinc/95/84/06/571958406.db2.gz FURIQNZGZDDFCZ-OUPQRBNQSA-N 0 0 197.234 0.798 10 0 ACAERN O=c1cc2c(ccn2[N+](=O)[O-])c[nH]1 687758489 571958412 /nfs/dbraw/zinc/95/84/12/571958412.db2.gz PREFIODSHRHUNL-UHFFFAOYSA-N 0 0 179.135 0.782 10 0 ACAERN CC(C)C(=O)N[C@@H]1CSC[C@H]1O 12031497 571958427 /nfs/dbraw/zinc/95/84/27/571958427.db2.gz ZTHNLXGPXXISMA-RNFRBKRXSA-N 0 0 189.280 0.235 10 0 ACAERN CC[C@@H](C)c1c(=O)[nH]cc[n+]1[O-] 687759221 571958465 /nfs/dbraw/zinc/95/84/65/571958465.db2.gz CFIWBKILHXUSMJ-ZCFIWIBFSA-N 0 0 168.196 0.934 10 0 ACAERN COCCOCC[C@H](O)C(F)F 687688430 571958617 /nfs/dbraw/zinc/95/86/17/571958617.db2.gz MCHXRCVHOLEGBE-LURJTMIESA-N 0 0 184.182 0.666 10 0 ACAERN O=COCC(=O)c1ccco1 140689036 571958627 /nfs/dbraw/zinc/95/86/27/571958627.db2.gz OYEYVUJJKJPZFM-UHFFFAOYSA-N 0 0 154.121 0.635 10 0 ACAERN O=c1c[n+]([O-])c2cccc(Cl)c2[nH]1 687760230 571958647 /nfs/dbraw/zinc/95/86/47/571958647.db2.gz QKWLTPAYIGLYND-UHFFFAOYSA-N 0 0 196.593 0.815 10 0 ACAERN C/C=C\C=C\C(=O)NCCC(=O)OC 80024383 571958735 /nfs/dbraw/zinc/95/87/35/571958735.db2.gz FURIQNZGZDDFCZ-DNVGVPOPSA-N 0 0 197.234 0.798 10 0 ACAERN CC(=O)C[C@@H](O)C1CC1 140658568 571958818 /nfs/dbraw/zinc/95/88/18/571958818.db2.gz PVNSPCAPWCFGII-SSDOTTSWSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCO[C@@H]1C1CC1)C(=O)[O-] 235528402 571958830 /nfs/dbraw/zinc/95/88/30/571958830.db2.gz JHPKLRSTFXTHQV-NBEYISGCSA-N 0 0 199.250 0.617 10 0 ACAERN [NH3+][C@H]1CCC[C@@](O)(CC(=O)[O-])C1 76599744 571958870 /nfs/dbraw/zinc/95/88/70/571958870.db2.gz CDTRKWWBDYXRFK-XPUUQOCRSA-N 0 0 173.212 0.094 10 0 ACAERN COc1cc[n+]([O-])c(C=O)c1 687759595 571958919 /nfs/dbraw/zinc/95/89/19/571958919.db2.gz KHMBEVYNKKWAJY-UHFFFAOYSA-N 0 0 153.137 0.141 10 0 ACAERN CCOC(C)(C)[C@@H](N)c1nnnn1C 687927080 571958993 /nfs/dbraw/zinc/95/89/93/571958993.db2.gz RQPGCKHVDLSTTK-LURJTMIESA-N 0 0 199.258 0.025 10 0 ACAERN O[C@@H]1CC[C@H]2OCC[C@H]12 140656036 571959059 /nfs/dbraw/zinc/95/90/59/571959059.db2.gz PFGAMOWXKUIQIK-FSDSQADBSA-N 0 0 128.171 0.546 10 0 ACAERN CC(=O)Nc1ccc2no[n+]([O-])c2c1 687758502 571959105 /nfs/dbraw/zinc/95/91/05/571959105.db2.gz ZXVIZFSYUATJEN-UHFFFAOYSA-N 0 0 193.162 0.420 10 0 ACAERN C[C@H]1CC[C@]1(O)CCS(C)(=O)=O 687688528 571960512 /nfs/dbraw/zinc/96/05/12/571960512.db2.gz UKEULXUAIQOBJN-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN CCc1nnc2c(N)cccn12 31862646 571959136 /nfs/dbraw/zinc/95/91/36/571959136.db2.gz IVUMWBBQKCCARZ-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN COC[C@@H](CNc1ccncn1)OC 234784781 571959080 /nfs/dbraw/zinc/95/90/80/571959080.db2.gz KMTNFDJUQADURZ-MRVPVSSYSA-N 0 0 197.238 0.550 10 0 ACAERN [NH3+][C@H]1CCC[C@](O)(CC(=O)[O-])C1 76599751 571959095 /nfs/dbraw/zinc/95/90/95/571959095.db2.gz CDTRKWWBDYXRFK-POYBYMJQSA-N 0 0 173.212 0.094 10 0 ACAERN Cc1nn(C)c(OCCCO)c1C=O 36925332 571959206 /nfs/dbraw/zinc/95/92/06/571959206.db2.gz PLJJZBQWRUBLRI-UHFFFAOYSA-N 0 0 198.222 0.302 10 0 ACAERN CCn1c(=O)ccc2cnc(N)cc21 140651067 571959216 /nfs/dbraw/zinc/95/92/16/571959216.db2.gz JXHWIDPQYHTOCF-UHFFFAOYSA-N 0 0 189.218 0.999 10 0 ACAERN N[C@@H](C[N@H+](CC1CC1)C1CC1)C(=O)[O-] 80372270 571959393 /nfs/dbraw/zinc/95/93/93/571959393.db2.gz MISXXQIMKKPMIX-VIFPVBQESA-N 0 0 198.266 0.273 10 0 ACAERN N[C@H](C[N@H+](CC1CC1)C1CC1)C(=O)[O-] 80372273 571959426 /nfs/dbraw/zinc/95/94/26/571959426.db2.gz MISXXQIMKKPMIX-SECBINFHSA-N 0 0 198.266 0.273 10 0 ACAERN Cc1nn(C)c(NCCCCO)c1N 235799962 571959482 /nfs/dbraw/zinc/95/94/82/571959482.db2.gz IJWKRYMHFUQQNI-UHFFFAOYSA-N 0 0 198.270 0.495 10 0 ACAERN CCc1nc2ncc(C(C)=O)cn2n1 214596195 571959502 /nfs/dbraw/zinc/95/95/02/571959502.db2.gz IPRJFXIMENDYRD-UHFFFAOYSA-N 0 0 190.206 0.889 10 0 ACAERN Cc1cc(N)nn1-c1nccc(N)n1 214596667 571959518 /nfs/dbraw/zinc/95/95/18/571959518.db2.gz PXQUIQNCNCAIRR-UHFFFAOYSA-N 0 0 190.210 0.135 10 0 ACAERN CCc1cnc2nc(C(C)=O)nn2c1 214596114 571959561 /nfs/dbraw/zinc/95/95/61/571959561.db2.gz YHIVKTOLZUPJMY-UHFFFAOYSA-N 0 0 190.206 0.889 10 0 ACAERN C[C@@H]1CC[C@]1(O)CCS(C)(=O)=O 687688527 571959567 /nfs/dbraw/zinc/95/95/67/571959567.db2.gz UKEULXUAIQOBJN-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN OC[C@H]1O[C@H](c2ccccc2)C[C@@H]1O 31872154 571959602 /nfs/dbraw/zinc/95/96/02/571959602.db2.gz LVPXMPVIIAGLBC-GARJFASQSA-N 0 0 194.230 0.870 10 0 ACAERN C(=C/[C@@H]1C[NH2+]CN1)\[C@H]1CCSC1 687815566 571959673 /nfs/dbraw/zinc/95/96/73/571959673.db2.gz ACKFOZGFJALIJF-WMPCIOANSA-N 0 0 184.308 0.815 10 0 ACAERN CC[C@@H](OC)[C@@H](O)CCOC 687689822 571959692 /nfs/dbraw/zinc/95/96/92/571959692.db2.gz WGEMTPHBIAPVLB-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN N#C[N-][N+](=O)c1ccc(C=O)cc1 687758463 571959761 /nfs/dbraw/zinc/95/97/61/571959761.db2.gz YCPKBPDOZDOXHM-UHFFFAOYSA-N 0 0 176.155 0.895 10 0 ACAERN COC(=O)C[C@@H]([NH3+])c1ccc(C)nc1 80233450 571959786 /nfs/dbraw/zinc/95/97/86/571959786.db2.gz NMCRLXUNWBFCQC-SECBINFHSA-N 0 0 194.234 0.953 10 0 ACAERN CC[C@H](C)c1c(=O)[nH]cc[n+]1[O-] 687759220 571959791 /nfs/dbraw/zinc/95/97/91/571959791.db2.gz CFIWBKILHXUSMJ-LURJTMIESA-N 0 0 168.196 0.934 10 0 ACAERN CC1(C)[C@@H](O)CCC[C@@H]1O 12153047 571959803 /nfs/dbraw/zinc/95/98/03/571959803.db2.gz RFXKPBYAIZDRIL-BQBZGAKWSA-N 0 0 144.214 0.918 10 0 ACAERN Cc1cc(=O)n(CCC(N)=S)cn1 40728351 571959880 /nfs/dbraw/zinc/95/98/80/571959880.db2.gz VFKIWRVMFZLTOU-UHFFFAOYSA-N 0 0 197.263 0.228 10 0 ACAERN O=c1cc2[nH]cccc-2[nH]c1=O 40829605 571959905 /nfs/dbraw/zinc/95/99/05/571959905.db2.gz JVZDRGNZYCOVSZ-UHFFFAOYSA-N 0 0 162.148 0.629 10 0 ACAERN CCOC(=O)NCc1cc[n+]([O-])cc1 687758469 571960539 /nfs/dbraw/zinc/96/05/39/571960539.db2.gz CVJYCDIGUKIROM-UHFFFAOYSA-N 0 0 196.206 0.566 10 0 ACAERN Cc1nc2ccc[n+]([O-])c2[nH]1 687759165 571960023 /nfs/dbraw/zinc/96/00/23/571960023.db2.gz NRGVDBOCBNCDDM-UHFFFAOYSA-N 0 0 149.153 0.505 10 0 ACAERN CCC[NH2+]CCC[N@H+](C)CC(=O)[O-] 687759198 571960030 /nfs/dbraw/zinc/96/00/30/571960030.db2.gz KDGMCHWCORLYTA-UHFFFAOYSA-N 0 0 188.271 0.393 10 0 ACAERN CC(=O)Cc1cnc2nc(C)nn2c1 214596032 571960071 /nfs/dbraw/zinc/96/00/71/571960071.db2.gz JXGCRGIDKHPEMY-UHFFFAOYSA-N 0 0 190.206 0.564 10 0 ACAERN COCC[C@H](O)[C@H](O)C(C)C 687689832 571960083 /nfs/dbraw/zinc/96/00/83/571960083.db2.gz WVGMDWYITBGENC-JGVFFNPUSA-N 0 0 162.229 0.401 10 0 ACAERN CC(C)c1c(=O)[nH]cc[n+]1[O-] 687759233 571960089 /nfs/dbraw/zinc/96/00/89/571960089.db2.gz JTWMYVNCJXIGOL-UHFFFAOYSA-N 0 0 154.169 0.544 10 0 ACAERN CC[C@H](OC)[C@@H](O)CCOC 687689824 571960109 /nfs/dbraw/zinc/96/01/09/571960109.db2.gz WGEMTPHBIAPVLB-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN Cc1cc2c(=O)[nH]nc(N)c2c(N)n1 31898686 571960141 /nfs/dbraw/zinc/96/01/41/571960141.db2.gz WYERJSRLPNCVAM-UHFFFAOYSA-N 0 0 191.194 0.203 10 0 ACAERN COCC[C@H](O)[C@@H](O)C(C)C 687689834 571960183 /nfs/dbraw/zinc/96/01/83/571960183.db2.gz WVGMDWYITBGENC-YUMQZZPRSA-N 0 0 162.229 0.401 10 0 ACAERN COCC[C@@H](O)[C@@H](O)C(C)C 687689833 571960222 /nfs/dbraw/zinc/96/02/22/571960222.db2.gz WVGMDWYITBGENC-SFYZADRCSA-N 0 0 162.229 0.401 10 0 ACAERN Cc1c(N)cnn1-c1nccc(N)n1 214596584 571960283 /nfs/dbraw/zinc/96/02/83/571960283.db2.gz FRTFAIXFCZHYQF-UHFFFAOYSA-N 0 0 190.210 0.135 10 0 ACAERN C[P@@](=O)([O-])[C@H]1CC[C@@H]([NH3+])C1 40822870 571960319 /nfs/dbraw/zinc/96/03/19/571960319.db2.gz UZYOCLIUKWOFON-RITPCOANSA-N 0 0 163.157 0.766 10 0 ACAERN CC[C@H](OC)[C@H](O)CCOC 687689823 571960341 /nfs/dbraw/zinc/96/03/41/571960341.db2.gz WGEMTPHBIAPVLB-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC(=O)Nc1c(C)no[n+]1[O-] 687758494 571960415 /nfs/dbraw/zinc/96/04/15/571960415.db2.gz RHLXEYNXIVKMRM-UHFFFAOYSA-N 0 0 187.155 0.185 10 0 ACAERN C[C@H]1C[C@@H](O)[C@@H](C)O1 31879919 571960577 /nfs/dbraw/zinc/96/05/77/571960577.db2.gz PCMJRNYEMLQEJG-KVQBGUIXSA-N 0 0 116.160 0.545 10 0 ACAERN CC[C@H](C(=[NH2+])NO)N1CCCC1=O 40720135 571960605 /nfs/dbraw/zinc/96/06/05/571960605.db2.gz UHBBJLPPXNGVDE-ZCFIWIBFSA-N 0 0 185.227 0.343 10 0 ACAERN CC(C)C[C@@H]1NC(=O)NCN(C)C1=O 40766674 571960668 /nfs/dbraw/zinc/96/06/68/571960668.db2.gz PPLDCOQCIXMKCL-ZETCQYMHSA-N 0 0 199.254 0.130 10 0 ACAERN COCC[C@H](O)C(OC)OC 687689461 571960763 /nfs/dbraw/zinc/96/07/63/571960763.db2.gz DWADRNJKLKTWKB-LURJTMIESA-N 0 0 164.201 0.003 10 0 ACAERN COCC[C@H](O)C(C)(C)O 687689726 571960769 /nfs/dbraw/zinc/96/07/69/571960769.db2.gz RPLYLVQHRUYMNX-LURJTMIESA-N 0 0 148.202 0.155 10 0 ACAERN CC1(C)[C@@H](O)CCC[C@H]1O 12153048 571960796 /nfs/dbraw/zinc/96/07/96/571960796.db2.gz RFXKPBYAIZDRIL-KNVOCYPGSA-N 0 0 144.214 0.918 10 0 ACAERN COCC[C@@H](O)C(C)(C)O 687689727 571960805 /nfs/dbraw/zinc/96/08/05/571960805.db2.gz RPLYLVQHRUYMNX-ZCFIWIBFSA-N 0 0 148.202 0.155 10 0 ACAERN CO[C@H](C)Cn1cnc(C=O)c1 234793042 571960832 /nfs/dbraw/zinc/96/08/32/571960832.db2.gz AKBZOCRMGZYMLH-SSDOTTSWSA-N 0 0 168.196 0.731 10 0 ACAERN CC(=O)Cc1nc2ncc(C)cn2n1 214595950 571960836 /nfs/dbraw/zinc/96/08/36/571960836.db2.gz KDLJEWSLRXGOED-UHFFFAOYSA-N 0 0 190.206 0.564 10 0 ACAERN COCC[C@H](O)C1(O)CCCC1 687689358 571960857 /nfs/dbraw/zinc/96/08/57/571960857.db2.gz DSFUIXAFWWJRND-QMMMGPOBSA-N 0 0 174.240 0.689 10 0 ACAERN C[C@H]1CCN(C(=O)CC(N)=S)C1 40724914 571960925 /nfs/dbraw/zinc/96/09/25/571960925.db2.gz CCDXLEWIEWNBMW-LURJTMIESA-N 0 0 186.280 0.531 10 0 ACAERN C(=C\[C@@H]1C[NH2+]CN1)\[C@@H]1CCSC1 687815565 571960939 /nfs/dbraw/zinc/96/09/39/571960939.db2.gz ACKFOZGFJALIJF-WDESOFOKSA-N 0 0 184.308 0.815 10 0 ACAERN COCCC1(CN2CNCC2=O)CC1 234792766 571960972 /nfs/dbraw/zinc/96/09/72/571960972.db2.gz QHWPLCIESIQZSO-UHFFFAOYSA-N 0 0 198.266 0.192 10 0 ACAERN C=CNC(=O)N(C)C 78498230 571961160 /nfs/dbraw/zinc/96/11/60/571961160.db2.gz JPSIJROSIGKIBF-UHFFFAOYSA-N 0 0 114.148 0.401 10 0 ACAERN C[C@H]1CC[C@@]1(O)CCS(C)(=O)=O 687688526 571961162 /nfs/dbraw/zinc/96/11/62/571961162.db2.gz UKEULXUAIQOBJN-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN CC(C)n1cnc2ncnc(N)c21 40835009 571961253 /nfs/dbraw/zinc/96/12/53/571961253.db2.gz WAPXYHTXSGPYEX-UHFFFAOYSA-N 0 0 177.211 0.989 10 0 in-vivo ACAERN COCC[C@@H](O)C1(O)CCCC1 687689357 571961255 /nfs/dbraw/zinc/96/12/55/571961255.db2.gz DSFUIXAFWWJRND-MRVPVSSYSA-N 0 0 174.240 0.689 10 0 ACAERN Cc1cc2ncc(C(=O)CN)cn2n1 214595876 571961267 /nfs/dbraw/zinc/96/12/67/571961267.db2.gz NISJNMNEJPRMFU-UHFFFAOYSA-N 0 0 190.206 0.179 10 0 ACAERN O=C(NCCCO)N1CCCCC1 80399187 571961285 /nfs/dbraw/zinc/96/12/85/571961285.db2.gz RXGGPQVBKJBNQI-UHFFFAOYSA-N 0 0 186.255 0.564 10 0 ACAERN Cc1cnc2nc(C3(O)CC3)nn2c1 214595287 571961387 /nfs/dbraw/zinc/96/13/87/571961387.db2.gz MEZDFOMUBKZUOL-UHFFFAOYSA-N 0 0 190.206 0.414 10 0 ACAERN CC(C)[C@@H](C(N)=O)N1CCC(=O)CC1 32023815 571961433 /nfs/dbraw/zinc/96/14/33/571961433.db2.gz XEBZQOMOARTZNA-VIFPVBQESA-N 0 0 198.266 0.161 10 0 ACAERN CNC(=O)N1CC[NH2+]CCC12CCC2 713158513 571961471 /nfs/dbraw/zinc/96/14/71/571961471.db2.gz NHDCKJUPQOZYQB-UHFFFAOYSA-N 0 0 197.282 0.544 10 0 ACAERN O=C(CCCCCO)OCCO 113459320 571961626 /nfs/dbraw/zinc/96/16/26/571961626.db2.gz WMLOVERDTQGCEB-UHFFFAOYSA-N 0 0 176.212 0.075 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]2CC[C@H]1C2 687815754 571961641 /nfs/dbraw/zinc/96/16/41/571961641.db2.gz LYDGORTWSOOLNU-QCLAVDOMSA-N 0 0 197.278 0.920 10 0 ACAERN Nc1o[n-][n+](=O)c1-c1ccccc1 687761213 571962512 /nfs/dbraw/zinc/96/25/12/571962512.db2.gz DZADGECNZJVNLG-UHFFFAOYSA-N 0 0 178.171 0.771 10 0 ACAERN CN(CCCO)c1ccc(CO)cc1 300820832 571961673 /nfs/dbraw/zinc/96/16/73/571961673.db2.gz MXDDDEKYDZSLNL-UHFFFAOYSA-N 0 0 195.262 0.998 10 0 ACAERN Cn1nnc(CC2CCC(=O)CC2)n1 687688728 571961675 /nfs/dbraw/zinc/96/16/75/571961675.db2.gz RSMMRXMJOOLGEB-UHFFFAOYSA-N 0 0 194.238 0.512 10 0 ACAERN COCC[C@@H](O)C(OC)OC 687689462 571961746 /nfs/dbraw/zinc/96/17/46/571961746.db2.gz DWADRNJKLKTWKB-ZCFIWIBFSA-N 0 0 164.201 0.003 10 0 ACAERN OCCCOc1cccc(F)n1 40711370 571961760 /nfs/dbraw/zinc/96/17/60/571961760.db2.gz GJSXOOUZDKDDPV-UHFFFAOYSA-N 0 0 171.171 0.982 10 0 ACAERN CN(C)CC[NH2+]C[C@@H](O)c1ccco1 32009651 571961772 /nfs/dbraw/zinc/96/17/72/571961772.db2.gz GMMRPMXLDLJQFN-SECBINFHSA-N 0 0 198.266 0.464 10 0 ACAERN COCC[C@@H](O)[C@H](O)C(C)C 687689831 571961790 /nfs/dbraw/zinc/96/17/90/571961790.db2.gz WVGMDWYITBGENC-HTQZYQBOSA-N 0 0 162.229 0.401 10 0 ACAERN CC(=O)Nc1c[n+]([O-])ccc1C 687761438 571961812 /nfs/dbraw/zinc/96/18/12/571961812.db2.gz RGUVRGLXNDNWHR-UHFFFAOYSA-N 0 0 166.180 0.587 10 0 ACAERN Cc1c(N)cnn1-c1ncc(N)cn1 214596273 571961819 /nfs/dbraw/zinc/96/18/19/571961819.db2.gz XWNLPERYKJGVMZ-UHFFFAOYSA-N 0 0 190.210 0.135 10 0 ACAERN CNC(=O)OCc1cccc(C)[n+]1[O-] 687761672 571961911 /nfs/dbraw/zinc/96/19/11/571961911.db2.gz AVWKRBDBNHNXRJ-UHFFFAOYSA-N 0 0 196.206 0.484 10 0 ACAERN C[C@@H](CO)NC(=O)[C@H]1C[C@@H]2CC[C@H]1C2 687815753 571961914 /nfs/dbraw/zinc/96/19/14/571961914.db2.gz LYDGORTWSOOLNU-JXUBOQSCSA-N 0 0 197.278 0.920 10 0 ACAERN CCC(=O)N(CC(N)=S)C(C)C 80218432 571961915 /nfs/dbraw/zinc/96/19/15/571961915.db2.gz ZJXWNGKVENVDTR-UHFFFAOYSA-N 0 0 188.296 0.920 10 0 ACAERN CC[C@@H](O)[C@H](O)c1cnnn1CC 300820334 571961958 /nfs/dbraw/zinc/96/19/58/571961958.db2.gz GYKWJKIIRAONEJ-HTQZYQBOSA-N 0 0 185.227 0.102 10 0 ACAERN Cc1nn(CCOCCO)c(C)c1C 40731255 571962527 /nfs/dbraw/zinc/96/25/27/571962527.db2.gz PZMWRDOEZPKCRN-UHFFFAOYSA-N 0 0 198.266 0.817 10 0 ACAERN C[C@@H]1CCN(C(=O)CC(N)=S)C1 40724912 571962032 /nfs/dbraw/zinc/96/20/32/571962032.db2.gz CCDXLEWIEWNBMW-ZCFIWIBFSA-N 0 0 186.280 0.531 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1cnnn1CC 300820340 571962064 /nfs/dbraw/zinc/96/20/64/571962064.db2.gz GYKWJKIIRAONEJ-SFYZADRCSA-N 0 0 185.227 0.102 10 0 ACAERN C[C@H](CCCO)Nc1cnnn1C 300822190 571962170 /nfs/dbraw/zinc/96/21/70/571962170.db2.gz GKQCGYWZGYYSOH-SSDOTTSWSA-N 0 0 184.243 0.388 10 0 ACAERN CC(C)Oc1nc[nH+]c(NN)c1N 40783863 571962186 /nfs/dbraw/zinc/96/21/86/571962186.db2.gz LIJAPQWGMSGEOS-UHFFFAOYSA-N 0 0 183.215 0.132 10 0 ACAERN CCN1C[C@H](C)[NH2+]C[C@@H]1CC(=O)[O-] 219252886 571962203 /nfs/dbraw/zinc/96/22/03/571962203.db2.gz YVBGTIFJOHBQRV-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN C[N@H+]1C=CC=C(C(=O)[O-])C1 12494485 571962275 /nfs/dbraw/zinc/96/22/75/571962275.db2.gz YCABHAGDPZAUBJ-UHFFFAOYSA-N 0 0 139.154 0.457 10 0 in-vivo ACAERN CC(C)NC(=O)Nc1cc[n+]([O-])nc1 687761579 571962316 /nfs/dbraw/zinc/96/23/16/571962316.db2.gz FWMMKGIJSXUNIL-UHFFFAOYSA-O 0 0 197.218 0.459 10 0 ACAERN CCc1cc(-n2cnc(N)n2)ncn1 40765384 571962328 /nfs/dbraw/zinc/96/23/28/571962328.db2.gz VZLCNZZOMNJIIM-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN O=C([O-])/C=C\C[N@H+]1CCCC[C@H]1CO 80360311 571962395 /nfs/dbraw/zinc/96/23/95/571962395.db2.gz FLCVHJWFUQEDKM-LVCFMKKZSA-N 0 0 199.250 0.474 10 0 ACAERN O[C@@H](C(F)F)[C@H](O)C1CC1 687690750 571962411 /nfs/dbraw/zinc/96/24/11/571962411.db2.gz ULOPDINGNOAKIJ-RFZPGFLSSA-N 0 0 152.140 0.383 10 0 ACAERN COCC[C@@H](O)[C@@H](O)C1CC1 687689584 571962453 /nfs/dbraw/zinc/96/24/53/571962453.db2.gz JCEXJJLGSSXMLK-SFYZADRCSA-N 0 0 160.213 0.155 10 0 ACAERN C(=C\[C@@H]1C[NH2+]CN1)\[C@H]1CCSC1 687815567 571962475 /nfs/dbraw/zinc/96/24/75/571962475.db2.gz ACKFOZGFJALIJF-YBVDZREESA-N 0 0 184.308 0.815 10 0 ACAERN COCC[C@@H](O)[C@H](O)C(C)(C)C 687689345 571962534 /nfs/dbraw/zinc/96/25/34/571962534.db2.gz CAGMTFVAYKACPD-SFYZADRCSA-N 0 0 176.256 0.791 10 0 ACAERN C[C@H](O)C[C@@H](C)Cc1cn(C)nn1 235534274 571962636 /nfs/dbraw/zinc/96/26/36/571962636.db2.gz VVMVBENHMXNZLU-SFYZADRCSA-N 0 0 183.255 0.765 10 0 ACAERN COCC[C@H](O)[C@H](O)C(C)(C)C 687689346 571962719 /nfs/dbraw/zinc/96/27/19/571962719.db2.gz CAGMTFVAYKACPD-YUMQZZPRSA-N 0 0 176.256 0.791 10 0 ACAERN COCC[C@@H](O)[C@@]1(C)CCCO1 687689328 571962760 /nfs/dbraw/zinc/96/27/60/571962760.db2.gz AYOSBOJHRITMQG-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CCOC(=O)NCN(CC)[N+](=O)[O-] 687761662 571962810 /nfs/dbraw/zinc/96/28/10/571962810.db2.gz ORYKAGYAHJLXPZ-UHFFFAOYSA-N 0 0 191.187 0.204 10 0 ACAERN CCOCCC[C@H](NN)c1cn[nH]c1 689430533 571963138 /nfs/dbraw/zinc/96/31/38/571963138.db2.gz PPFILFPRYMFFSG-VIFPVBQESA-N 0 0 198.270 0.731 10 0 ACAERN CNC(=O)CCCCCN[N+](=O)[O-] 687761545 571962925 /nfs/dbraw/zinc/96/29/25/571962925.db2.gz UPIYQEZDTZAACG-UHFFFAOYSA-N 0 0 189.215 0.074 10 0 ACAERN CN(C)CC[NH2+]C[C@H](O)c1ccco1 32009653 571962929 /nfs/dbraw/zinc/96/29/29/571962929.db2.gz GMMRPMXLDLJQFN-VIFPVBQESA-N 0 0 198.266 0.464 10 0 ACAERN COCCO[C@@H]1C(=O)C[C@@H]1OC 234800685 571963140 /nfs/dbraw/zinc/96/31/40/571963140.db2.gz JQENJIDFBJIEID-JGVFFNPUSA-N 0 0 174.196 0.006 10 0 ACAERN Cc1nnc(CN(C)C(=O)C(C)C)[nH]1 80519613 571962966 /nfs/dbraw/zinc/96/29/66/571962966.db2.gz ZNEQOWOBMKBJMC-UHFFFAOYSA-N 0 0 196.254 0.728 10 0 ACAERN C[C@H](CNC(=O)OC(C)(C)C)ON 32008226 571962982 /nfs/dbraw/zinc/96/29/82/571962982.db2.gz HHUKKAGQHZSBBF-ZCFIWIBFSA-N 0 0 190.243 0.790 10 0 ACAERN CC[C@H](O)[C@@H](O)c1cnnn1CC 300820343 571962992 /nfs/dbraw/zinc/96/29/92/571962992.db2.gz GYKWJKIIRAONEJ-YUMQZZPRSA-N 0 0 185.227 0.102 10 0 ACAERN NC(=N[N+](=O)[O-])Nc1ccc(O)cc1 687761687 571963011 /nfs/dbraw/zinc/96/30/11/571963011.db2.gz OSRDTHHMQZZERI-UHFFFAOYSA-N 0 0 196.166 0.520 10 0 ACAERN Cc1nnc(CNCC(C)(C)CO)o1 235802445 571963040 /nfs/dbraw/zinc/96/30/40/571963040.db2.gz POQKDIXXWUDQEX-UHFFFAOYSA-N 0 0 199.254 0.486 10 0 ACAERN O[C@@H](C1CC1)[C@@H](O)C(F)F 687690749 571963073 /nfs/dbraw/zinc/96/30/73/571963073.db2.gz ULOPDINGNOAKIJ-CRCLSJGQSA-N 0 0 152.140 0.383 10 0 ACAERN C[C@H](O)C[C@@H](C)Cc1nnn(C)n1 235534314 571963115 /nfs/dbraw/zinc/96/31/15/571963115.db2.gz BXWCDGWZBMZTDX-RQJHMYQMSA-N 0 0 184.243 0.160 10 0 ACAERN S=c1[n-]nc([C@H]2CCC[NH2+]C2)o1 40862933 571963116 /nfs/dbraw/zinc/96/31/16/571963116.db2.gz PXVXOMMDYDZTJW-YFKPBYRVSA-N 0 0 185.252 0.825 10 0 ACAERN COC[C@H](OC)C(C)=O 687690570 571963147 /nfs/dbraw/zinc/96/31/47/571963147.db2.gz KPFYTGCVVYFPIW-LURJTMIESA-N 0 0 132.159 0.237 10 0 ACAERN O=C([O-])[C@H]1CC2(C[NH2+]1)CSC2 687816421 571963167 /nfs/dbraw/zinc/96/31/67/571963167.db2.gz NNVUSLKDOLONDF-RXMQYKEDSA-N 0 0 173.237 0.166 10 0 ACAERN O[C@H](C(F)F)[C@@H](O)C1CC1 687690752 571963262 /nfs/dbraw/zinc/96/32/62/571963262.db2.gz ULOPDINGNOAKIJ-WHFBIAKZSA-N 0 0 152.140 0.383 10 0 ACAERN CC(C)[C@H](C(N)=O)N1CCC(=O)CC1 32023813 571963267 /nfs/dbraw/zinc/96/32/67/571963267.db2.gz XEBZQOMOARTZNA-SECBINFHSA-N 0 0 198.266 0.161 10 0 ACAERN CCC(=O)[C@@H](COC)OC 687690561 571963304 /nfs/dbraw/zinc/96/33/04/571963304.db2.gz KCJFWTZVDQXXEG-SSDOTTSWSA-N 0 0 146.186 0.627 10 0 ACAERN CCCC(=O)N(C)Cc1nnc(C)[nH]1 80511411 571963417 /nfs/dbraw/zinc/96/34/17/571963417.db2.gz KLHKFSQZSGIDFS-UHFFFAOYSA-N 0 0 196.254 0.872 10 0 ACAERN CC[C@H](O)[C@H](O)c1cnnn1CC 300820337 571963471 /nfs/dbraw/zinc/96/34/71/571963471.db2.gz GYKWJKIIRAONEJ-JGVFFNPUSA-N 0 0 185.227 0.102 10 0 ACAERN O=C1CN[C@H](/C=C\c2ccccc2)N1 308516156 571963514 /nfs/dbraw/zinc/96/35/14/571963514.db2.gz NQLVNIORFKGNHP-GFVADAIESA-N 0 0 188.230 0.745 10 0 ACAERN Cn1ccnc1SO 687761570 571963516 /nfs/dbraw/zinc/96/35/16/571963516.db2.gz BSGYMRJQIVHPPM-UHFFFAOYSA-N 0 0 129.164 0.858 10 0 ACAERN CC[S@@](=O)CCC(=O)OC 40957418 571963610 /nfs/dbraw/zinc/96/36/10/571963610.db2.gz VWOZRYDARCFAAE-JTQLQIEISA-N 0 0 164.226 0.318 10 0 ACAERN CC[C@H](O)[C@H](O)C(F)F 687690223 571963615 /nfs/dbraw/zinc/96/36/15/571963615.db2.gz SCSQJZZFPFOUCU-IMJSIDKUSA-N 0 0 140.129 0.383 10 0 ACAERN Cc1nnc(CNCCCCO)o1 235802970 571963626 /nfs/dbraw/zinc/96/36/26/571963626.db2.gz HRNJVYREVMXIBO-UHFFFAOYSA-N 0 0 185.227 0.240 10 0 ACAERN ONCCc1ccc(O)cc1 12338018 571963628 /nfs/dbraw/zinc/96/36/28/571963628.db2.gz WPFZZGBOOZDRBA-UHFFFAOYSA-N 0 0 153.181 0.914 10 0 ACAERN COCC[C@H](O)[C@@H](O)C1CC1 687689586 571963642 /nfs/dbraw/zinc/96/36/42/571963642.db2.gz JCEXJJLGSSXMLK-YUMQZZPRSA-N 0 0 160.213 0.155 10 0 ACAERN CC[S@](=O)CCC(=O)OC 40957421 571963643 /nfs/dbraw/zinc/96/36/43/571963643.db2.gz VWOZRYDARCFAAE-SNVBAGLBSA-N 0 0 164.226 0.318 10 0 ACAERN COCC[C@@H](O)[C@]1(C)CCCO1 687689325 571963705 /nfs/dbraw/zinc/96/37/05/571963705.db2.gz AYOSBOJHRITMQG-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1cnn(CCCCO)c(=O)c1 235801836 571963718 /nfs/dbraw/zinc/96/37/18/571963718.db2.gz UJBNHPHYRLRUPC-UHFFFAOYSA-N 0 0 182.223 0.324 10 0 ACAERN O[C@H](C(F)F)[C@H](O)C1CC1 687690751 571963721 /nfs/dbraw/zinc/96/37/21/571963721.db2.gz ULOPDINGNOAKIJ-UHNVWZDZSA-N 0 0 152.140 0.383 10 0 ACAERN Cc1noc(NC(=O)CCCCO)n1 235803679 571963768 /nfs/dbraw/zinc/96/37/68/571963768.db2.gz NWKRHDDDKWFHKZ-UHFFFAOYSA-N 0 0 199.210 0.479 10 0 ACAERN COC[C@@H](OC)C(C)=O 687690571 571963808 /nfs/dbraw/zinc/96/38/08/571963808.db2.gz KPFYTGCVVYFPIW-ZCFIWIBFSA-N 0 0 132.159 0.237 10 0 ACAERN COCC[C@@H](O)[C@H](O)C1CC1 687689581 571963811 /nfs/dbraw/zinc/96/38/11/571963811.db2.gz JCEXJJLGSSXMLK-HTQZYQBOSA-N 0 0 160.213 0.155 10 0 ACAERN CCOC(=O)NCCc1nnc[nH]1 80589313 571963814 /nfs/dbraw/zinc/96/38/14/571963814.db2.gz VFCZUWJAJXNJSC-UHFFFAOYSA-N 0 0 184.199 0.093 10 0 ACAERN OCc1cccnc1-n1cncn1 40879461 571963926 /nfs/dbraw/zinc/96/39/26/571963926.db2.gz CLLWIYUBLZCLGB-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN COCC[C@](C)([NH3+])c1ccnn1C 687690052 571963873 /nfs/dbraw/zinc/96/38/73/571963873.db2.gz GHSHOMMVUJAYQY-VIFPVBQESA-N 0 0 183.255 0.631 10 0 ACAERN COCC[C@H](O)[C@H](O)C1CC1 687689582 571963904 /nfs/dbraw/zinc/96/39/04/571963904.db2.gz JCEXJJLGSSXMLK-JGVFFNPUSA-N 0 0 160.213 0.155 10 0 ACAERN COCC[C@H](O)[C@@H](O)C(C)(C)C 687689344 571963909 /nfs/dbraw/zinc/96/39/09/571963909.db2.gz CAGMTFVAYKACPD-JGVFFNPUSA-N 0 0 176.256 0.791 10 0 ACAERN CC(C)C[C@H](C)[C@H](O)[C@@H]([NH3+])C(=O)[O-] 300824064 571963932 /nfs/dbraw/zinc/96/39/32/571963932.db2.gz BHBWGGVGIHRSCG-RNJXMRFFSA-N 0 0 189.255 0.441 10 0 ACAERN CCOCCC[C@@H](NN)c1cn[nH]c1 689430531 571964028 /nfs/dbraw/zinc/96/40/28/571964028.db2.gz PPFILFPRYMFFSG-SECBINFHSA-N 0 0 198.270 0.731 10 0 ACAERN CC(C)[C@@H](O)C[C@@](C)(C[NH3+])C(=O)[O-] 300823827 571964036 /nfs/dbraw/zinc/96/40/36/571964036.db2.gz BDPQGVNJEHMMHI-CBAPKCEASA-N 0 0 189.255 0.443 10 0 ACAERN CC[C@@H](O)[C@H](O)C(F)F 687690222 571964145 /nfs/dbraw/zinc/96/41/45/571964145.db2.gz SCSQJZZFPFOUCU-DMTCNVIQSA-N 0 0 140.129 0.383 10 0 ACAERN CC[S@@](=O)CCCC(=O)OC 40957492 571964162 /nfs/dbraw/zinc/96/41/62/571964162.db2.gz DVBAHDUFGLBVCI-NSHDSACASA-N 0 0 178.253 0.708 10 0 ACAERN Cc1noc(N[C@@H]2CCC[N@@H+](C)C2)n1 234326351 571964185 /nfs/dbraw/zinc/96/41/85/571964185.db2.gz IZJSZMGXPLJBAW-MRVPVSSYSA-N 0 0 196.254 0.884 10 0 ACAERN C[C@]12CC(=O)N[C@]1(C)OC(=O)C2 32135177 571964195 /nfs/dbraw/zinc/96/41/95/571964195.db2.gz VLHVDLXDAMPEGA-HTQZYQBOSA-N 0 0 169.180 0.176 10 0 ACAERN CC(C)C[C@H](C)[C@H](O)[C@H]([NH3+])C(=O)[O-] 300824062 571964260 /nfs/dbraw/zinc/96/42/60/571964260.db2.gz BHBWGGVGIHRSCG-FXQIFTODSA-N 0 0 189.255 0.441 10 0 ACAERN C[C@@]12CC(=O)N[C@]1(C)OC(=O)C2 32135176 571964281 /nfs/dbraw/zinc/96/42/81/571964281.db2.gz VLHVDLXDAMPEGA-JGVFFNPUSA-N 0 0 169.180 0.176 10 0 ACAERN CO[C@H](C(C)=O)[C@H]1CCCO1 687692385 571968975 /nfs/dbraw/zinc/96/89/75/571968975.db2.gz TUBHFOLCJFXBGF-HTQZYQBOSA-N 0 0 158.197 0.769 10 0 ACAERN CN(C)N[S@](=O)C1CCCC1 687816297 571964331 /nfs/dbraw/zinc/96/43/31/571964331.db2.gz DSQZKXUYMVXIDE-LLVKDONJSA-N 0 0 176.285 0.659 10 0 ACAERN COCC[C@H](O)[C@]1(C)CCCO1 687689327 571964437 /nfs/dbraw/zinc/96/44/37/571964437.db2.gz AYOSBOJHRITMQG-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CCO[C@H](COC)C(C)=O 687690597 571964448 /nfs/dbraw/zinc/96/44/48/571964448.db2.gz LXVAOUWUTXHHMJ-SSDOTTSWSA-N 0 0 146.186 0.627 10 0 ACAERN O=C1CCC[C@@]2(CCC[C@H](O)C2)N1 32068409 571964506 /nfs/dbraw/zinc/96/45/06/571964506.db2.gz KQJYNGLVJSFIJZ-WCBMZHEXSA-N 0 0 183.251 0.960 10 0 ACAERN COC(=O)N1C=CCC(=O)C1 687761829 571964537 /nfs/dbraw/zinc/96/45/37/571964537.db2.gz IQIBVLJTTRSOFB-UHFFFAOYSA-N 0 0 155.153 0.541 10 0 ACAERN C[C@@]12NC(=O)C[C@]1(C)CC(=O)O2 32135175 571964544 /nfs/dbraw/zinc/96/45/44/571964544.db2.gz VLHVDLXDAMPEGA-SFYZADRCSA-N 0 0 169.180 0.176 10 0 ACAERN COP(=O)(OC)C(N)=O 32135300 571964567 /nfs/dbraw/zinc/96/45/67/571964567.db2.gz GKPJPLHUPGJIOW-UHFFFAOYSA-N 0 0 153.074 0.551 10 0 ACAERN CN(c1ccc(CO)nn1)C1CC1 40877132 571964571 /nfs/dbraw/zinc/96/45/71/571964571.db2.gz PJVNIZZQKMRKMT-UHFFFAOYSA-N 0 0 179.223 0.568 10 0 ACAERN CCOC(=O)N(C)Cc1nnc(C)[nH]1 80526636 571964575 /nfs/dbraw/zinc/96/45/75/571964575.db2.gz NJKRUUDMCOFJMQ-UHFFFAOYSA-N 0 0 198.226 0.701 10 0 ACAERN C[C@H]1CCN(c2ccc(CO)nn2)C1 40879398 571964580 /nfs/dbraw/zinc/96/45/80/571964580.db2.gz RZDALOMAUYPDDY-QMMMGPOBSA-N 0 0 193.250 0.815 10 0 ACAERN S=c1[n-]nc([C@@H]2CCC[NH2+]C2)o1 40862935 571964630 /nfs/dbraw/zinc/96/46/30/571964630.db2.gz PXVXOMMDYDZTJW-RXMQYKEDSA-N 0 0 185.252 0.825 10 0 ACAERN CC(C)C[C@H](C)[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 300824067 571964648 /nfs/dbraw/zinc/96/46/48/571964648.db2.gz BHBWGGVGIHRSCG-XLPZGREQSA-N 0 0 189.255 0.441 10 0 ACAERN C[C@@]12[C@@H]3CC[C@@H]1CCN2C(=O)[C@@H]3O 32070433 571964655 /nfs/dbraw/zinc/96/46/55/571964655.db2.gz LXULSPLKUUHRCA-DQUBFYRCSA-N 0 0 181.235 0.378 10 0 ACAERN Cn1nnnc1[C@@H](O)CC(F)(F)F 687909939 571964673 /nfs/dbraw/zinc/96/46/73/571964673.db2.gz LCYRLUYLJRTODK-VKHMYHEASA-N 0 0 196.132 0.196 10 0 ACAERN COCC[C@@H](CO)N1CCCC1=O 300820210 571964726 /nfs/dbraw/zinc/96/47/26/571964726.db2.gz GXLOWDLWFJLIOK-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@@]12CC(=O)N[C@@]1(C)OC(=O)C2 32135174 571965658 /nfs/dbraw/zinc/96/56/58/571965658.db2.gz VLHVDLXDAMPEGA-YUMQZZPRSA-N 0 0 169.180 0.176 10 0 ACAERN Cn1nnnc1[C@H](O)CC(F)(F)F 687909938 571964800 /nfs/dbraw/zinc/96/48/00/571964800.db2.gz LCYRLUYLJRTODK-GSVOUGTGSA-N 0 0 196.132 0.196 10 0 ACAERN OCc1ccc(-n2ccnc2)nn1 40879523 571964803 /nfs/dbraw/zinc/96/48/03/571964803.db2.gz KIADQABOPYJNAS-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN Cc1nnc(CN(C)C(=O)C2CC2)[nH]1 80521475 571964814 /nfs/dbraw/zinc/96/48/14/571964814.db2.gz UPRQAORRHLEWGE-UHFFFAOYSA-N 0 0 194.238 0.482 10 0 ACAERN Cc1nnc(CNC(C)(C)CCO)o1 235802240 571964978 /nfs/dbraw/zinc/96/49/78/571964978.db2.gz UUZMYLNDFGTBNS-UHFFFAOYSA-N 0 0 199.254 0.629 10 0 ACAERN Cc1nc(CN[C@@H](C)C[C@H](C)O)no1 235535109 571964899 /nfs/dbraw/zinc/96/48/99/571964899.db2.gz UNSMXWTUFWXUAP-BQBZGAKWSA-N 0 0 199.254 0.627 10 0 ACAERN CC[C@](C)(O)[C@H](O)C(F)F 687690881 571964930 /nfs/dbraw/zinc/96/49/30/571964930.db2.gz ZBKIRMCYVMUCJJ-XINAWCOVSA-N 0 0 154.156 0.773 10 0 ACAERN C[NH+]1CCC(CN/C=C/C(=O)[O-])CC1 234322732 571965008 /nfs/dbraw/zinc/96/50/08/571965008.db2.gz ROXFWBHYPRUJPC-GORDUTHDSA-N 0 0 198.266 0.516 10 0 ACAERN CN(C)C(=O)CCNc1ccncn1 40863215 571965046 /nfs/dbraw/zinc/96/50/46/571965046.db2.gz PGHZYHUSKJVBSR-UHFFFAOYSA-N 0 0 194.238 0.367 10 0 ACAERN Cc1nnc(CN[C@@H](C)C[C@H](C)O)o1 235535079 571965078 /nfs/dbraw/zinc/96/50/78/571965078.db2.gz CHUWPPOFGKKKSQ-BQBZGAKWSA-N 0 0 199.254 0.627 10 0 ACAERN CCOC1(C(C)=O)COCCOC1 687691292 571965096 /nfs/dbraw/zinc/96/50/96/571965096.db2.gz MOUQXKWDISAGEV-UHFFFAOYSA-N 0 0 188.223 0.398 10 0 ACAERN CO[C@@H]1COCC[C@@]1(OC)C(C)=O 687691497 571965176 /nfs/dbraw/zinc/96/51/76/571965176.db2.gz WZEPMDBHRDEWPM-RKDXNWHRSA-N 0 0 188.223 0.396 10 0 ACAERN CN(C)N[S@@](=O)C1CCCC1 687816298 571965571 /nfs/dbraw/zinc/96/55/71/571965571.db2.gz DSQZKXUYMVXIDE-NSHDSACASA-N 0 0 176.285 0.659 10 0 ACAERN CC(C)[C@H](O)C[C@](C)(C[NH3+])C(=O)[O-] 300823829 571965264 /nfs/dbraw/zinc/96/52/64/571965264.db2.gz BDPQGVNJEHMMHI-VXNVDRBHSA-N 0 0 189.255 0.443 10 0 ACAERN CNc1nc(-c2ccccn2)n(C)n1 219305945 571965266 /nfs/dbraw/zinc/96/52/66/571965266.db2.gz IKBTWHDPIPJTID-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CNC(=O)c1nc2ccccc2n1C 40864567 571965428 /nfs/dbraw/zinc/96/54/28/571965428.db2.gz HTBPREYCPABTRR-UHFFFAOYSA-N 0 0 189.218 0.933 10 0 ACAERN Cc1nccn1-c1ccc(CO)nn1 40879625 571965312 /nfs/dbraw/zinc/96/53/12/571965312.db2.gz ONABMPQMDAYLIN-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN CC(C)[C@@H](O)C[C@](C)(C[NH3+])C(=O)[O-] 300823828 571965341 /nfs/dbraw/zinc/96/53/41/571965341.db2.gz BDPQGVNJEHMMHI-IONNQARKSA-N 0 0 189.255 0.443 10 0 ACAERN c1nc2nc[nH]c2[nH]1 32134415 571965360 /nfs/dbraw/zinc/96/53/60/571965360.db2.gz JGJQDJYSNHFAMN-UHFFFAOYSA-N 0 0 108.104 0.286 10 0 ACAERN COC1(OC)CC(=O)C1(C)C 687816133 571965376 /nfs/dbraw/zinc/96/53/76/571965376.db2.gz ZKOWJRHSFUZRID-UHFFFAOYSA-N 0 0 158.197 0.975 10 0 ACAERN CCOc1ccc(CO)nn1 40882824 571965380 /nfs/dbraw/zinc/96/53/80/571965380.db2.gz BJMIFVVPHRHLHI-UHFFFAOYSA-N 0 0 154.169 0.368 10 0 ACAERN O[C@@H]1CCCN(c2ccncn2)C1 40863606 571965391 /nfs/dbraw/zinc/96/53/91/571965391.db2.gz JSRHACLMFWJAKL-MRVPVSSYSA-N 0 0 179.223 0.438 10 0 ACAERN C[C@@H]1CCN(c2ccc(CO)nn2)C1 40879395 571965404 /nfs/dbraw/zinc/96/54/04/571965404.db2.gz RZDALOMAUYPDDY-MRVPVSSYSA-N 0 0 193.250 0.815 10 0 ACAERN CCO[C@@H](COCCOC)C(C)=O 687691436 571965426 /nfs/dbraw/zinc/96/54/26/571965426.db2.gz RYSLUOHRXBOSDA-VIFPVBQESA-N 0 0 190.239 0.644 10 0 ACAERN CC[C@@](C)(O)[C@H](O)C(F)F 687690873 571965431 /nfs/dbraw/zinc/96/54/31/571965431.db2.gz ZBKIRMCYVMUCJJ-INEUFUBQSA-N 0 0 154.156 0.773 10 0 ACAERN NC(=O)CSCc1cccc(N)n1 300825321 571965473 /nfs/dbraw/zinc/96/54/73/571965473.db2.gz NNVCCXXGZZZPDC-UHFFFAOYSA-N 0 0 197.263 0.382 10 0 ACAERN COC[C@@H](C)OC[C@@H](O)CSC 234803877 571965891 /nfs/dbraw/zinc/96/58/91/571965891.db2.gz QLHASVOFNPCKCL-HTQZYQBOSA-N 0 0 194.296 0.762 10 0 ACAERN CC(C)(C)[NH2+]C[C@](C)(O)CC(=O)[O-] 219306381 571965505 /nfs/dbraw/zinc/96/55/05/571965505.db2.gz OIIUDMCWWZYVFI-SECBINFHSA-N 0 0 189.255 0.600 10 0 ACAERN N#C/C(=C/c1ccccn1)C(N)=O 71320 571965538 /nfs/dbraw/zinc/96/55/38/571965538.db2.gz WPJNFUOJIMCLKK-ALCCZGGFSA-N 0 0 173.175 0.474 10 0 ACAERN COCCCOc1ncccc1CO 40882497 571965576 /nfs/dbraw/zinc/96/55/76/571965576.db2.gz MFNDHORQQOYQTQ-UHFFFAOYSA-N 0 0 197.234 0.989 10 0 ACAERN CCC(=O)N1CC2(COC2)C1 219857217 571965616 /nfs/dbraw/zinc/96/56/16/571965616.db2.gz FNHCKTLIWSKCFV-UHFFFAOYSA-N 0 0 155.197 0.255 10 0 ACAERN C[C@H](O[C@@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] 235535648 571965622 /nfs/dbraw/zinc/96/56/22/571965622.db2.gz UCEXZJXFQDLJBE-XLPZGREQSA-N 0 0 187.239 0.604 10 0 ACAERN CCC(=O)N(C)Cc1nnc(C)[nH]1 80511387 571965781 /nfs/dbraw/zinc/96/57/81/571965781.db2.gz RXOOXEJYAINXLW-UHFFFAOYSA-N 0 0 182.227 0.482 10 0 ACAERN CCC[C@@H](O)C(=O)c1cnnn1CC 300823342 571965786 /nfs/dbraw/zinc/96/57/86/571965786.db2.gz HIYUXJBEUSMJNO-MRVPVSSYSA-N 0 0 197.238 0.642 10 0 ACAERN O=C1CCC[C@@]2(CCC[C@@H](O)C2)N1 32068406 571965859 /nfs/dbraw/zinc/96/58/59/571965859.db2.gz KQJYNGLVJSFIJZ-PSASIEDQSA-N 0 0 183.251 0.960 10 0 ACAERN COC(COC1CC1)OC 713168744 571976072 /nfs/dbraw/zinc/97/60/72/571976072.db2.gz AAONNAWPPQJYNJ-UHFFFAOYSA-N 0 0 146.186 0.784 10 0 ACAERN CC[C@@H](SC(N)=[NH2+])C(=O)[O-] 32130363 571965918 /nfs/dbraw/zinc/96/59/18/571965918.db2.gz FYCKZHGFASLYQW-GSVOUGTGSA-N 0 0 162.214 0.476 10 0 ACAERN CO[C@@H]1COCC[C@]1(OC)C(C)=O 687691494 571965939 /nfs/dbraw/zinc/96/59/39/571965939.db2.gz WZEPMDBHRDEWPM-BDAKNGLRSA-N 0 0 188.223 0.396 10 0 ACAERN CC(C)[C@H](O)C[C@@](C)(C[NH3+])C(=O)[O-] 300823826 571966032 /nfs/dbraw/zinc/96/60/32/571966032.db2.gz BDPQGVNJEHMMHI-APPZFPTMSA-N 0 0 189.255 0.443 10 0 ACAERN CC(C)NC(=O)N1CC[C@H](ON)C1 219287144 571966157 /nfs/dbraw/zinc/96/61/57/571966157.db2.gz MXSOQPDFSGVRNW-ZETCQYMHSA-N 0 0 187.243 0.069 10 0 ACAERN CNc1nc(-c2ccncc2)nn1C 219305903 571966175 /nfs/dbraw/zinc/96/61/75/571966175.db2.gz PSHBYKANLHMUQT-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN O[C@H]1COc2ccccc2[C@@H]1O 32146663 571966186 /nfs/dbraw/zinc/96/61/86/571966186.db2.gz WLXMJDIRCMKCPA-CBAPKCEASA-N 0 0 166.176 0.473 10 0 ACAERN CCCNc1ccn(C)c(=O)n1 32152229 571966250 /nfs/dbraw/zinc/96/62/50/571966250.db2.gz DYUXMPOSQTUEQR-UHFFFAOYSA-N 0 0 167.212 0.602 10 0 ACAERN CC[C@H]1Cc2ccc(O)c(=O)n2[C@H]1O 32152538 571966285 /nfs/dbraw/zinc/96/62/85/571966285.db2.gz MNSHARBBXSAYEN-RCOVLWMOSA-N 0 0 195.218 0.627 10 0 ACAERN COC(=O)C=CN[C@@H]1CCC[C@@H]1OC 234799968 571966294 /nfs/dbraw/zinc/96/62/94/571966294.db2.gz BMDQUVJVFCQSTP-BXELRRQVSA-N 0 0 199.250 0.830 10 0 ACAERN CC1=C(O)[C@@H](C)CC1=O 32153911 571966848 /nfs/dbraw/zinc/96/68/48/571966848.db2.gz FCELWXAACZZLJY-CRCLSJGQSA-N 0 0 126.155 0.801 10 0 ACAERN CC[C@](C)(O)[C@@H](O)C(F)F 687690877 571966849 /nfs/dbraw/zinc/96/68/49/571966849.db2.gz ZBKIRMCYVMUCJJ-NJGYIYPDSA-N 0 0 154.156 0.773 10 0 ACAERN CO[C@@H](CO)c1ccco1 32135904 571966332 /nfs/dbraw/zinc/96/63/32/571966332.db2.gz ZSUDTOAGJRYYSL-ZETCQYMHSA-N 0 0 142.154 0.959 10 0 ACAERN C[C@H](O)COc1ncc(N)cc1N 39090129 571966362 /nfs/dbraw/zinc/96/63/62/571966362.db2.gz MLNJCJAHPAFIHF-YFKPBYRVSA-N 0 0 183.211 0.006 10 0 ACAERN CC[S@](=O)N(C)[C@@H]1CCOC1 687816661 571966366 /nfs/dbraw/zinc/96/63/66/571966366.db2.gz KFKLYQPPMHCPCW-HQJQHLMTSA-N 0 0 177.269 0.391 10 0 ACAERN Cc1[nH]c(=O)[nH]c(=O)c1CCC(C)C 12649724 571966396 /nfs/dbraw/zinc/96/63/96/571966396.db2.gz PEEBSGGPNUZCMZ-UHFFFAOYSA-N 0 0 196.250 0.960 10 0 ACAERN C[C@H]1N[C@H](C(C)(C)C)N(C)C1=O 32136439 571966401 /nfs/dbraw/zinc/96/64/01/571966401.db2.gz MVEIZVYBCWRUDK-SVRRBLITSA-N 0 0 170.256 0.809 10 0 ACAERN CC(C)CNc1ccnc(=O)[nH]1 32150542 571966439 /nfs/dbraw/zinc/96/64/39/571966439.db2.gz FYJBQIUCGAKDRW-UHFFFAOYSA-N 0 0 167.212 0.838 10 0 ACAERN CC1=C(O)[C@H](C)CC1=O 32153916 571966445 /nfs/dbraw/zinc/96/64/45/571966445.db2.gz FCELWXAACZZLJY-UHNVWZDZSA-N 0 0 126.155 0.801 10 0 ACAERN COC(=O)[C@H](O)CNc1ccccc1 80647637 571966473 /nfs/dbraw/zinc/96/64/73/571966473.db2.gz RKMOURHTEBFBCK-SECBINFHSA-N 0 0 195.218 0.632 10 0 ACAERN C[C@@](O)(CC(=O)[O-])C[NH+]1CCCC1 219286201 571966474 /nfs/dbraw/zinc/96/64/74/571966474.db2.gz SLLCXTDGIFCMJE-SECBINFHSA-N 0 0 187.239 0.308 10 0 ACAERN CO[C@H]1COCC[C@@]1(OC)C(C)=O 687691495 571966480 /nfs/dbraw/zinc/96/64/80/571966480.db2.gz WZEPMDBHRDEWPM-DTWKUNHWSA-N 0 0 188.223 0.396 10 0 ACAERN CN1CCN(N[C@H]2C=CCCC2)CC1 234330618 571966506 /nfs/dbraw/zinc/96/65/06/571966506.db2.gz DRIYKNSJAIAUNH-NSHDSACASA-N 0 0 195.310 0.847 10 0 ACAERN CCO[C@H](COCCOC)C(C)=O 687691435 571966557 /nfs/dbraw/zinc/96/65/57/571966557.db2.gz RYSLUOHRXBOSDA-SECBINFHSA-N 0 0 190.239 0.644 10 0 ACAERN CC(C)COC(=O)c1cc(N)n[nH]1 80640076 571966624 /nfs/dbraw/zinc/96/66/24/571966624.db2.gz NZLVPIIJHAECDF-UHFFFAOYSA-N 0 0 183.211 0.805 10 0 ACAERN O=C([O-])[C@@H]1CC2(C[NH2+]1)CSC2 687816429 571966827 /nfs/dbraw/zinc/96/68/27/571966827.db2.gz NNVUSLKDOLONDF-YFKPBYRVSA-N 0 0 173.237 0.166 10 0 ACAERN CN[C@H](Cc1ccn(C)n1)C(F)F 234475233 571966637 /nfs/dbraw/zinc/96/66/37/571966637.db2.gz GGQVFTNIPHBUCI-SSDOTTSWSA-N 0 0 189.209 0.816 10 0 ACAERN Nc1nnc(-c2cccs2)c(N)n1 32149356 571966656 /nfs/dbraw/zinc/96/66/56/571966656.db2.gz FTLAFSFGANHRGB-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN CO[C@H]1CC[N@H+](C[C@@H](C)C(=O)[O-])C1 234805616 571966743 /nfs/dbraw/zinc/96/67/43/571966743.db2.gz KROFIIKAHNHVSL-SFYZADRCSA-N 0 0 187.239 0.428 10 0 ACAERN CN(CC1CC1)C(=O)c1cc(N)n[nH]1 80635776 571966789 /nfs/dbraw/zinc/96/67/89/571966789.db2.gz JZPJQDKOBUXQPI-UHFFFAOYSA-N 0 0 194.238 0.474 10 0 ACAERN CO[C@H]1COCC[C@]1(OC)C(C)=O 687691496 571966860 /nfs/dbraw/zinc/96/68/60/571966860.db2.gz WZEPMDBHRDEWPM-IUCAKERBSA-N 0 0 188.223 0.396 10 0 ACAERN O[C@H]1c2ccccc2OC[C@H]1O 32146658 571966869 /nfs/dbraw/zinc/96/68/69/571966869.db2.gz WLXMJDIRCMKCPA-APPZFPTMSA-N 0 0 166.176 0.473 10 0 ACAERN O=C1N[C@@H](CO)[C@@H](c2ccccc2)O1 32137704 571966890 /nfs/dbraw/zinc/96/68/90/571966890.db2.gz VUTZOFOFUVLOLO-DTWKUNHWSA-N 0 0 193.202 0.828 10 0 ACAERN CO[C@@H](C(C)=O)[C@@H]1CCCO1 687692388 571968325 /nfs/dbraw/zinc/96/83/25/571968325.db2.gz TUBHFOLCJFXBGF-YUMQZZPRSA-N 0 0 158.197 0.769 10 0 ACAERN CCCOC(=O)c1cc(N)n[nH]1 80640020 571966968 /nfs/dbraw/zinc/96/69/68/571966968.db2.gz YPTBIPSDCQFPQW-UHFFFAOYSA-N 0 0 169.184 0.559 10 0 ACAERN Cn1ccc(NC(C)(C)C)nc1=O 32153145 571966974 /nfs/dbraw/zinc/96/69/74/571966974.db2.gz YSDPZYNYHNEVJH-UHFFFAOYSA-N 0 0 181.239 0.991 10 0 ACAERN CC1(C)Cc2ccc(O)c(=O)n2[C@H]1O 32152546 571967010 /nfs/dbraw/zinc/96/70/10/571967010.db2.gz RBKJNWHPDFHJAD-VIFPVBQESA-N 0 0 195.218 0.627 10 0 ACAERN C[C@@H](O)[C@H]1N=CNc2nc[nH]c21 32144688 571967060 /nfs/dbraw/zinc/96/70/60/571967060.db2.gz MBDFBBLLCGMPGK-RFZPGFLSSA-N 0 0 166.184 0.285 10 0 ACAERN O[C@H]1COc2ccccc2[C@H]1O 32146674 571967149 /nfs/dbraw/zinc/96/71/49/571967149.db2.gz WLXMJDIRCMKCPA-IONNQARKSA-N 0 0 166.176 0.473 10 0 ACAERN CC[C@]1(CO)COC(C)=N1 32150683 571967150 /nfs/dbraw/zinc/96/71/50/571967150.db2.gz CYBGFQUZJDXEBD-ZETCQYMHSA-N 0 0 143.186 0.576 10 0 ACAERN CC[C@@]12OC[C@@H](O1)[C@@H](O)C[C@H]2OC 78562362 571967151 /nfs/dbraw/zinc/96/71/51/571967151.db2.gz LHXCAHSRUZCJHQ-JQCXWYLXSA-N 0 0 188.223 0.288 10 0 ACAERN CC[C@@H]1Cc2ccc(O)c(=O)n2[C@H]1O 32152533 571967156 /nfs/dbraw/zinc/96/71/56/571967156.db2.gz MNSHARBBXSAYEN-MUWHJKNJSA-N 0 0 195.218 0.627 10 0 ACAERN CC1(C)Cc2ccc(O)c(=O)n2[C@@H]1O 32152542 571967169 /nfs/dbraw/zinc/96/71/69/571967169.db2.gz RBKJNWHPDFHJAD-SECBINFHSA-N 0 0 195.218 0.627 10 0 ACAERN CC1=C(O)[C@H](C)CC1=O 32153908 571967174 /nfs/dbraw/zinc/96/71/74/571967174.db2.gz FCELWXAACZZLJY-RFZPGFLSSA-N 0 0 126.155 0.801 10 0 ACAERN O[C@@H]1COc2ccccc2[C@H]1O 32146668 571967178 /nfs/dbraw/zinc/96/71/78/571967178.db2.gz WLXMJDIRCMKCPA-VXNVDRBHSA-N 0 0 166.176 0.473 10 0 ACAERN CCCCNc1ccn(C)c(=O)n1 32152912 571967204 /nfs/dbraw/zinc/96/72/04/571967204.db2.gz YRJVEZOWDLPLCZ-UHFFFAOYSA-N 0 0 181.239 0.992 10 0 ACAERN CN1CCN(N[C@@H]2C=CCCC2)CC1 234331538 571967248 /nfs/dbraw/zinc/96/72/48/571967248.db2.gz DRIYKNSJAIAUNH-LLVKDONJSA-N 0 0 195.310 0.847 10 0 ACAERN C[C@H](O)[C@@H]1N=CNc2nc[nH]c21 32144685 571967256 /nfs/dbraw/zinc/96/72/56/571967256.db2.gz MBDFBBLLCGMPGK-WHFBIAKZSA-N 0 0 166.184 0.285 10 0 ACAERN Cc1ccc2c(n1)C(=O)NC2=O 32141522 571967258 /nfs/dbraw/zinc/96/72/58/571967258.db2.gz OYYHUSLZMKYNDS-UHFFFAOYSA-N 0 0 162.148 0.274 10 0 ACAERN CO[C@H](CO)c1ccco1 32135905 571967286 /nfs/dbraw/zinc/96/72/86/571967286.db2.gz ZSUDTOAGJRYYSL-SSDOTTSWSA-N 0 0 142.154 0.959 10 0 ACAERN C[C@H](O)[C@H]1N=CNc2nc[nH]c21 32144692 571967296 /nfs/dbraw/zinc/96/72/96/571967296.db2.gz MBDFBBLLCGMPGK-CRCLSJGQSA-N 0 0 166.184 0.285 10 0 ACAERN O=C1N[C@H](CO)[C@H](c2ccccc2)O1 32137707 571967403 /nfs/dbraw/zinc/96/74/03/571967403.db2.gz VUTZOFOFUVLOLO-BDAKNGLRSA-N 0 0 193.202 0.828 10 0 ACAERN Cc1cnn(CCC[C@H](C)O)c(=O)c1 235537472 571967408 /nfs/dbraw/zinc/96/74/08/571967408.db2.gz VRZOOVSEFVKVNC-VIFPVBQESA-N 0 0 196.250 0.713 10 0 ACAERN CC(C)[C@H]([NH2+]C1CC1)C(=O)[O-] 41049517 571967430 /nfs/dbraw/zinc/96/74/30/571967430.db2.gz DKVOTNPNNGKMQP-ZETCQYMHSA-N 0 0 157.213 0.848 10 0 ACAERN CC[C@@]1(CO)COC(C)=N1 32150679 571967436 /nfs/dbraw/zinc/96/74/36/571967436.db2.gz CYBGFQUZJDXEBD-SSDOTTSWSA-N 0 0 143.186 0.576 10 0 ACAERN O=C([O-])C[C@@H](C1CC1)[NH+]1CCC1 687692714 571967452 /nfs/dbraw/zinc/96/74/52/571967452.db2.gz OQNGMDBPNXKUDE-QMMMGPOBSA-N 0 0 169.224 0.945 10 0 ACAERN C[C@@H]1N[C@H](C(C)(C)C)N(C)C1=O 32136438 571967455 /nfs/dbraw/zinc/96/74/55/571967455.db2.gz MVEIZVYBCWRUDK-XPUUQOCRSA-N 0 0 170.256 0.809 10 0 ACAERN CCCN1CC(N[S@@](=O)CC)C1 687816423 571967474 /nfs/dbraw/zinc/96/74/74/571967474.db2.gz ACKQNDDDPPXUJJ-LBPRGKRZSA-N 0 0 190.312 0.354 10 0 ACAERN CCOC(=O)[C@H]1CSC(NC#N)=N1 32153585 571967571 /nfs/dbraw/zinc/96/75/71/571967571.db2.gz DRUHETPHWSXYAX-RXMQYKEDSA-N 0 0 199.235 0.092 10 0 ACAERN CNC(=O)CCNc1cc(C)cnn1 234331299 571967580 /nfs/dbraw/zinc/96/75/80/571967580.db2.gz AJIBJYKDIPGQCL-UHFFFAOYSA-N 0 0 194.238 0.333 10 0 ACAERN Cc1ccc(OCC(N)=O)c(N)c1 41045826 571967623 /nfs/dbraw/zinc/96/76/23/571967623.db2.gz GPKSVYJASHREEB-UHFFFAOYSA-N 0 0 180.207 0.441 10 0 ACAERN C[C@H]1N[C@@H](C(C)(C)C)N(C)C1=O 32136437 571967629 /nfs/dbraw/zinc/96/76/29/571967629.db2.gz MVEIZVYBCWRUDK-HTRCEHHLSA-N 0 0 170.256 0.809 10 0 ACAERN CC1=C(O)[C@@H](C)CC1=O 32153921 571967632 /nfs/dbraw/zinc/96/76/32/571967632.db2.gz FCELWXAACZZLJY-WHFBIAKZSA-N 0 0 126.155 0.801 10 0 ACAERN CC[S@](=O)N1CCO[C@@H](C)C1 687816680 571967634 /nfs/dbraw/zinc/96/76/34/571967634.db2.gz RTJQUONYWGOCAX-CPCISQLKSA-N 0 0 177.269 0.391 10 0 ACAERN COC[C@](C)([NH3+])c1occc1C(=O)[O-] 687692300 571967658 /nfs/dbraw/zinc/96/76/58/571967658.db2.gz XPKLJEQNQNTGAJ-VIFPVBQESA-N 0 0 199.206 0.798 10 0 ACAERN COC(=O)[C@]1(C)CCC(=O)N1C 32136075 571967662 /nfs/dbraw/zinc/96/76/62/571967662.db2.gz VDHYNGYRJBUGFC-QMMMGPOBSA-N 0 0 171.196 0.170 10 0 ACAERN CC[S@@](=O)N1CCO[C@H](C)C1 687816682 571967675 /nfs/dbraw/zinc/96/76/75/571967675.db2.gz RTJQUONYWGOCAX-RDDDGLTNSA-N 0 0 177.269 0.391 10 0 ACAERN COCCCOc1ncncc1CO 300827396 571967690 /nfs/dbraw/zinc/96/76/90/571967690.db2.gz DVTGCJLEOTVKCK-UHFFFAOYSA-N 0 0 198.222 0.384 10 0 ACAERN CCCCc1nc2c(=O)[nH]cnc2[nH]1 32146647 571967695 /nfs/dbraw/zinc/96/76/95/571967695.db2.gz ADFWGGCOWHEJLR-UHFFFAOYSA-N 0 0 192.222 0.989 10 0 ACAERN COC[C@@](C)([NH3+])c1occc1C(=O)[O-] 687692299 571967725 /nfs/dbraw/zinc/96/77/25/571967725.db2.gz XPKLJEQNQNTGAJ-SECBINFHSA-N 0 0 199.206 0.798 10 0 ACAERN O=NNCc1[nH]cnc1F 32136522 571967740 /nfs/dbraw/zinc/96/77/40/571967740.db2.gz IFQAMLXUGKOOHY-UHFFFAOYSA-N 0 0 144.109 0.320 10 0 ACAERN CN(C)c1ccc2c(c1)no[n+]2[O-] 32137998 571967807 /nfs/dbraw/zinc/96/78/07/571967807.db2.gz XPPAAZDUHVLXCI-UHFFFAOYSA-N 0 0 179.179 0.527 10 0 ACAERN CCCCn1cnc2nc[nH]c2c1=O 32153114 571968096 /nfs/dbraw/zinc/96/80/96/571968096.db2.gz BNUMIKQQOKMWQA-UHFFFAOYSA-N 0 0 192.222 0.920 10 0 ACAERN C[C@@H]1N[C@@H](C(C)(C)C)N(C)C1=O 32136436 571967849 /nfs/dbraw/zinc/96/78/49/571967849.db2.gz MVEIZVYBCWRUDK-POYBYMJQSA-N 0 0 170.256 0.809 10 0 ACAERN O=C1N[C@H](CO)[C@@H](c2ccccc2)O1 32137705 571967860 /nfs/dbraw/zinc/96/78/60/571967860.db2.gz VUTZOFOFUVLOLO-RKDXNWHRSA-N 0 0 193.202 0.828 10 0 ACAERN CC[C@@H]1Cc2ccc(O)c(=O)n2[C@@H]1O 32152523 571967865 /nfs/dbraw/zinc/96/78/65/571967865.db2.gz MNSHARBBXSAYEN-HZGVNTEJSA-N 0 0 195.218 0.627 10 0 ACAERN CCO[C@H](C(C)=O)c1cnn(C)n1 687693128 571967880 /nfs/dbraw/zinc/96/78/80/571967880.db2.gz QKCVLYFPSYIMLO-MRVPVSSYSA-N 0 0 183.211 0.482 10 0 ACAERN CCCC(=O)[C@H](OC)c1cn(C)nn1 687693181 571968361 /nfs/dbraw/zinc/96/83/61/571968361.db2.gz TWJGOLQXHNVBLQ-SECBINFHSA-N 0 0 197.238 0.872 10 0 ACAERN CC[S@](=O)N(C)[C@H]1CCOC1 687816660 571967911 /nfs/dbraw/zinc/96/79/11/571967911.db2.gz KFKLYQPPMHCPCW-CPCISQLKSA-N 0 0 177.269 0.391 10 0 ACAERN CC[C@H]1Cc2ccc(O)c(=O)n2[C@@H]1O 32152528 571967922 /nfs/dbraw/zinc/96/79/22/571967922.db2.gz MNSHARBBXSAYEN-IMTBSYHQSA-N 0 0 195.218 0.627 10 0 ACAERN CO[C@@H](C(C)=O)[C@H]1CCCO1 687692387 571967924 /nfs/dbraw/zinc/96/79/24/571967924.db2.gz TUBHFOLCJFXBGF-SFYZADRCSA-N 0 0 158.197 0.769 10 0 ACAERN O=C1[C@@H]2[C@@H]3C[C@H]1C[C@H]2C(=O)O3 32148070 571967932 /nfs/dbraw/zinc/96/79/32/571967932.db2.gz AQKBGJBWNCCFDA-ZXXMMSQZSA-N 0 0 152.149 0.137 10 0 ACAERN C[C@H](C(N)=O)N(C)c1cccc(N)c1 41022951 571967966 /nfs/dbraw/zinc/96/79/66/571967966.db2.gz XAPGLBPTIOXBHQ-SSDOTTSWSA-N 0 0 193.250 0.579 10 0 ACAERN NCc1noc2c1C(=O)CCC2 32149271 571967994 /nfs/dbraw/zinc/96/79/94/571967994.db2.gz XIPKEGGHPDPAMS-UHFFFAOYSA-N 0 0 166.180 0.652 10 0 ACAERN 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RTJQUONYWGOCAX-WRWORJQWSA-N 0 0 177.269 0.391 10 0 ACAERN CCC(=O)[C@@H](OC)c1cn(C)nn1 687693214 571968334 /nfs/dbraw/zinc/96/83/34/571968334.db2.gz WOLUYDJSYRIHJG-QMMMGPOBSA-N 0 0 183.211 0.482 10 0 ACAERN CCOC(=O)N[C@@](C)(CC)CO 80880645 571968091 /nfs/dbraw/zinc/96/80/91/571968091.db2.gz FTQZAAIJOKTLCC-QMMMGPOBSA-N 0 0 175.228 0.894 10 0 ACAERN CO[C@]1(C(C)=O)CCCOC1 687692401 571968114 /nfs/dbraw/zinc/96/81/14/571968114.db2.gz WLZAGJBLGXKANU-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN CCC(=O)[C@H](OC)c1cn(C)nn1 687693213 571968337 /nfs/dbraw/zinc/96/83/37/571968337.db2.gz WOLUYDJSYRIHJG-MRVPVSSYSA-N 0 0 183.211 0.482 10 0 ACAERN Cc1cnnc(N(C)C(C)(C)CO)c1 234330602 571968147 /nfs/dbraw/zinc/96/81/47/571968147.db2.gz CSFANVDBOSPFBD-UHFFFAOYSA-N 0 0 195.266 0.992 10 0 ACAERN O=C([O-])[C@@H](CC1CC1)[NH+]1CCC1 687692761 571968218 /nfs/dbraw/zinc/96/82/18/571968218.db2.gz SRPAMCFTUREBJQ-MRVPVSSYSA-N 0 0 169.224 0.945 10 0 ACAERN O=C1CC(N2CCOCC2)C1 687816818 571968230 /nfs/dbraw/zinc/96/82/30/571968230.db2.gz PTNIZXZRCKXENC-UHFFFAOYSA-N 0 0 155.197 0.050 10 0 ACAERN C[C@H](SCC[NH3+])C(=O)[O-] 41049131 571968309 /nfs/dbraw/zinc/96/83/09/571968309.db2.gz CJVAQLSZGXLPLT-BYPYZUCNSA-N 0 0 149.215 0.151 10 0 ACAERN O=c1nc2c(nc3c1CCC3)NON2 32171723 571968403 /nfs/dbraw/zinc/96/84/03/571968403.db2.gz LHINZVJEKZOPHO-UHFFFAOYSA-N 0 0 192.178 0.010 10 0 ACAERN CCO[C@H](C(=O)CC)c1cn(C)nn1 687693117 571968409 /nfs/dbraw/zinc/96/84/09/571968409.db2.gz OTGLQMPERLXNNW-VIFPVBQESA-N 0 0 197.238 0.872 10 0 ACAERN CC(=O)Cc1ccccc(=O)c1O 32173820 571968447 /nfs/dbraw/zinc/96/84/47/571968447.db2.gz UCBXSQLXPWDVKL-UHFFFAOYSA-N 0 0 178.187 0.884 10 0 ACAERN C[C@@H]1Nc2ccccc2NC(=O)[C@H]1O 32172532 571968456 /nfs/dbraw/zinc/96/84/56/571968456.db2.gz WIEACSUFQZZQIZ-RCOVLWMOSA-N 0 0 192.218 0.800 10 0 ACAERN CCO[C@@H](CC(=O)[O-])C[NH+]1CCC1 687692760 571968501 /nfs/dbraw/zinc/96/85/01/571968501.db2.gz SLPQXICHAFBDQV-QMMMGPOBSA-N 0 0 187.239 0.572 10 0 ACAERN CC[C@@H](O)C(C)(C)O 32155969 571968513 /nfs/dbraw/zinc/96/85/13/571968513.db2.gz GSQFUEPQVUSAPE-RXMQYKEDSA-N 0 0 118.176 0.528 10 0 ACAERN O=C([O-])C[C@H](C1CC1)[NH+]1CCC1 687692713 571968514 /nfs/dbraw/zinc/96/85/14/571968514.db2.gz OQNGMDBPNXKUDE-MRVPVSSYSA-N 0 0 169.224 0.945 10 0 ACAERN CCNc1ncnc(OC)n1 32179000 571968518 /nfs/dbraw/zinc/96/85/18/571968518.db2.gz PMFZDLUOUGJWTR-UHFFFAOYSA-N 0 0 154.173 0.312 10 0 ACAERN OCCO[C@@H]1CCCO1 32162199 571968530 /nfs/dbraw/zinc/96/85/30/571968530.db2.gz OJLQUVQAMKEDTB-ZCFIWIBFSA-N 0 0 132.159 0.132 10 0 ACAERN CCCCc1nnc(CO)n1C 227940044 571968595 /nfs/dbraw/zinc/96/85/95/571968595.db2.gz LHTJRWANJKLJMG-UHFFFAOYSA-N 0 0 169.228 0.650 10 0 ACAERN C[C@@H]1Nc2ccccc2NC(=O)[C@@H]1O 32172527 571968607 /nfs/dbraw/zinc/96/86/07/571968607.db2.gz WIEACSUFQZZQIZ-IMTBSYHQSA-N 0 0 192.218 0.800 10 0 ACAERN O=C1CNCCN(c2ccccc2)C1 219314008 571968613 /nfs/dbraw/zinc/96/86/13/571968613.db2.gz UMHJCKKLTPJQCG-UHFFFAOYSA-N 0 0 190.246 0.665 10 0 ACAERN CC(C)[C@@H](O)COc1cnn(C)c1 300825748 571968615 /nfs/dbraw/zinc/96/86/15/571968615.db2.gz BKVQWUJTVWDQQX-VIFPVBQESA-N 0 0 184.239 0.816 10 0 ACAERN CCC1(CC)C(=O)CNC1=O 32155185 571968644 /nfs/dbraw/zinc/96/86/44/571968644.db2.gz OVYXIRRFXWBHKF-UHFFFAOYSA-N 0 0 155.197 0.492 10 0 ACAERN CCO[C@@H](C(C)=O)c1cnn(C)n1 687693129 571968670 /nfs/dbraw/zinc/96/86/70/571968670.db2.gz QKCVLYFPSYIMLO-QMMMGPOBSA-N 0 0 183.211 0.482 10 0 ACAERN CN1CCSC[C@@H]1c1nc(O)c[nH]1 234331550 571968716 /nfs/dbraw/zinc/96/87/16/571968716.db2.gz LLQNOOFYIMCYQP-ZCFIWIBFSA-N 0 0 199.279 0.835 10 0 ACAERN CO[C@@]1(C(C)=O)CCCOC1 687692402 571968718 /nfs/dbraw/zinc/96/87/18/571968718.db2.gz WLZAGJBLGXKANU-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN C[C@@H](SCC[NH3+])C(=O)[O-] 41049132 571968726 /nfs/dbraw/zinc/96/87/26/571968726.db2.gz CJVAQLSZGXLPLT-SCSAIBSYSA-N 0 0 149.215 0.151 10 0 ACAERN O=c1cc2[nH]ccnc-2[nH]c1=O 40976951 571968741 /nfs/dbraw/zinc/96/87/41/571968741.db2.gz YXJMWQZLHSAFLN-UHFFFAOYSA-N 0 0 163.136 0.024 10 0 ACAERN CC[S@@](=O)N(C)[C@H]1CCOC1 687816663 571968746 /nfs/dbraw/zinc/96/87/46/571968746.db2.gz KFKLYQPPMHCPCW-WRWORJQWSA-N 0 0 177.269 0.391 10 0 ACAERN CCCN1CC(N[S@](=O)CC)C1 687816422 571968756 /nfs/dbraw/zinc/96/87/56/571968756.db2.gz ACKQNDDDPPXUJJ-GFCCVEGCSA-N 0 0 190.312 0.354 10 0 ACAERN CCOC(=O)[C@@H](SC)[C@H](C)O 32170649 571968776 /nfs/dbraw/zinc/96/87/76/571968776.db2.gz HFEDWPOEYLSJNY-WDSKDSINSA-N 0 0 178.253 0.662 10 0 ACAERN CO[C@H](C(C)=O)[C@@H]1CCCO1 687692386 571968803 /nfs/dbraw/zinc/96/88/03/571968803.db2.gz TUBHFOLCJFXBGF-JGVFFNPUSA-N 0 0 158.197 0.769 10 0 ACAERN OCCO[C@H]1CCCO1 32162201 571968829 /nfs/dbraw/zinc/96/88/29/571968829.db2.gz OJLQUVQAMKEDTB-LURJTMIESA-N 0 0 132.159 0.132 10 0 ACAERN CC[S@](=O)N1CCO[C@H](C)C1 687816681 571968883 /nfs/dbraw/zinc/96/88/83/571968883.db2.gz RTJQUONYWGOCAX-HQJQHLMTSA-N 0 0 177.269 0.391 10 0 ACAERN O=C([O-])[C@H](CC(F)F)[NH+]1CCC1 687692612 571968904 /nfs/dbraw/zinc/96/89/04/571968904.db2.gz CIBYSCMUABDHDL-YFKPBYRVSA-N 0 0 179.166 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191.234 0.950 10 0 ACAERN CC1N[C@@H](C)S[C@H](C)N1 32166464 571969137 /nfs/dbraw/zinc/96/91/37/571969137.db2.gz PLCVUJTXVJDGBN-PHDIDXHHSA-N 0 0 146.259 0.950 10 0 ACAERN CCCC(=O)[C@@H](OC)c1cn(C)nn1 687693182 571970111 /nfs/dbraw/zinc/97/01/11/571970111.db2.gz TWJGOLQXHNVBLQ-VIFPVBQESA-N 0 0 197.238 0.872 10 0 ACAERN CN1C(=O)N[C@]2(CC2(C)C)C1=O 40981320 571969169 /nfs/dbraw/zinc/96/91/69/571969169.db2.gz UFTUDPQVJMOJDU-MRVPVSSYSA-N 0 0 168.196 0.337 10 0 ACAERN COC1CC(OC)(C(C)=O)C1 687692375 571969230 /nfs/dbraw/zinc/96/92/30/571969230.db2.gz PCDIBBKGNMGNSV-UHFFFAOYSA-N 0 0 158.197 0.769 10 0 ACAERN CC(C)[C@@H]([NH2+]C1CC1)C(=O)[O-] 41049518 571969299 /nfs/dbraw/zinc/96/92/99/571969299.db2.gz DKVOTNPNNGKMQP-SSDOTTSWSA-N 0 0 157.213 0.848 10 0 ACAERN CO[C@@H](CC(=O)[O-])C[NH+]1CCC1 687692668 571969359 /nfs/dbraw/zinc/96/93/59/571969359.db2.gz KOJOAUGDATXJFP-ZETCQYMHSA-N 0 0 173.212 0.182 10 0 ACAERN O=C([O-])[C@H](CC1CC1)[NH+]1CCC1 687692762 571969370 /nfs/dbraw/zinc/96/93/70/571969370.db2.gz SRPAMCFTUREBJQ-QMMMGPOBSA-N 0 0 169.224 0.945 10 0 ACAERN C=CC(=O)NCCCc1ncc[nH]1 80774795 571969376 /nfs/dbraw/zinc/96/93/76/571969376.db2.gz DVKRUSGCEYURRU-UHFFFAOYSA-N 0 0 179.223 0.645 10 0 ACAERN CC[C@H]1C(=O)NC(=O)C1(C)C 32161229 571969387 /nfs/dbraw/zinc/96/93/87/571969387.db2.gz JUYYOZHFPKRYCN-YFKPBYRVSA-N 0 0 155.197 0.695 10 0 ACAERN CCOCc1nnc(CO)n1CC 227936266 571969413 /nfs/dbraw/zinc/96/94/13/571969413.db2.gz SFZIPIAJAYBQPL-UHFFFAOYSA-N 0 0 185.227 0.327 10 0 ACAERN Cc1ccc(N)cc1C(=O)NCCO 41031888 571969435 /nfs/dbraw/zinc/96/94/35/571969435.db2.gz IECCTBTVFPASJV-UHFFFAOYSA-N 0 0 194.234 0.299 10 0 ACAERN CC(=O)N[C@]12CC[C@@H]1CCC2=O 32178350 571969441 /nfs/dbraw/zinc/96/94/41/571969441.db2.gz LKJGWPBHPYCVHE-IONNQARKSA-N 0 0 167.208 0.634 10 0 ACAERN CO[C@H](O)COC(=O)c1ccccc1 148928310 571969442 /nfs/dbraw/zinc/96/94/42/571969442.db2.gz PMJQIMDZVDBOCW-VIFPVBQESA-N 0 0 196.202 0.808 10 0 ACAERN CNC(=O)[C@H](O)c1ccc(OC)cc1 32175502 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687763098 571974098 /nfs/dbraw/zinc/97/40/98/571974098.db2.gz AXTILBFRBYDIOM-UHFFFAOYSA-N 0 0 193.250 0.352 10 0 ACAERN C[C@H]1CCCc2[nH]c(=O)[nH]c(=O)c21 32221468 571974117 /nfs/dbraw/zinc/97/41/17/571974117.db2.gz GQUGJQZKZSSVSS-YFKPBYRVSA-N 0 0 180.207 0.503 10 0 ACAERN COC1=NCC(=O)N[C@H]1C(C)C 196421426 571974126 /nfs/dbraw/zinc/97/41/26/571974126.db2.gz QPZFEONQBSAWBO-ZETCQYMHSA-N 0 0 170.212 0.186 10 0 ACAERN NCc1nc(COCCC2CC2)no1 300829423 571974127 /nfs/dbraw/zinc/97/41/27/571974127.db2.gz FCMDEUZMEYIJSB-UHFFFAOYSA-N 0 0 197.238 0.845 10 0 ACAERN CC1=NN(C(N)=O)CC1 32227653 571974145 /nfs/dbraw/zinc/97/41/45/571974145.db2.gz SYZYUMSYOMEDCS-UHFFFAOYSA-N 0 0 127.147 0.147 10 0 ACAERN CO[C@@H]1CC[C@@H](NC(=O)CC(C)=O)C1 234843354 571974290 /nfs/dbraw/zinc/97/42/90/571974290.db2.gz QNICQFJKISRYSS-RKDXNWHRSA-N 0 0 199.250 0.649 10 0 ACAERN CO[C@H]1C[C@@H](C)NC(=S)N1C 196421111 571974295 /nfs/dbraw/zinc/97/42/95/571974295.db2.gz HNWQNHHRSZVCMV-RITPCOANSA-N 0 0 174.269 0.557 10 0 ACAERN 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235541449 571977047 /nfs/dbraw/zinc/97/70/47/571977047.db2.gz FPARDWZIBZRPBD-ZETCQYMHSA-N 0 0 182.223 0.303 10 0 ACAERN CCCC[C@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81122815 571977072 /nfs/dbraw/zinc/97/70/72/571977072.db2.gz SFYDLXAICTWNQV-YUMQZZPRSA-N 0 0 188.271 0.567 10 0 ACAERN Cc1nc2c(CO)nccc2n1C 13221954 571977073 /nfs/dbraw/zinc/97/70/73/571977073.db2.gz LYYMOXYOTTWITD-UHFFFAOYSA-N 0 0 177.207 0.769 10 0 ACAERN C[C@H](CC1CC1)[NH2+]C[C@@H](N)C(=O)[O-] 81124247 571977077 /nfs/dbraw/zinc/97/70/77/571977077.db2.gz ZHSWJWXCOIUMJM-HTRCEHHLSA-N 0 0 186.255 0.177 10 0 ACAERN CCCOC[C@@H](O)c1cnnn1CC 300830390 571977079 /nfs/dbraw/zinc/97/70/79/571977079.db2.gz IDOQBGOQNOOCJB-SECBINFHSA-N 0 0 199.254 0.758 10 0 ACAERN CC[C@@H]([NH2+]C[C@H](N)C(=O)[O-])C(C)C 81123410 571977083 /nfs/dbraw/zinc/97/70/83/571977083.db2.gz KZAPZFBSHYCZLP-JGVFFNPUSA-N 0 0 188.271 0.423 10 0 ACAERN C[C@H](O)CC[NH2+]CCCCC(=O)[O-] 235542110 571977089 /nfs/dbraw/zinc/97/70/89/571977089.db2.gz QHZKBYSHZCPJFI-QMMMGPOBSA-N 0 0 189.255 0.602 10 0 ACAERN CO[C@H]1CC[C@H]([NH2+]CC(=O)[O-])C1 234845954 571977092 /nfs/dbraw/zinc/97/70/92/571977092.db2.gz WIVFRBSJGDTBFF-BQBZGAKWSA-N 0 0 173.212 0.228 10 0 ACAERN CCC[C@@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81121996 571977104 /nfs/dbraw/zinc/97/71/04/571977104.db2.gz GIRLYBOXEGQHSB-RQJHMYQMSA-N 0 0 174.244 0.177 10 0 ACAERN CO[C@@H]1CCC[C@@H]1[NH2+]C/C=C/C(=O)[O-] 234848571 571977127 /nfs/dbraw/zinc/97/71/27/571977127.db2.gz MYBRQMKKOHUAHU-ALGOIXDESA-N 0 0 199.250 0.784 10 0 ACAERN CCCCS(=O)(=O)NO 41167182 571977135 /nfs/dbraw/zinc/97/71/35/571977135.db2.gz RPPVDQSDNISGOJ-UHFFFAOYSA-N 0 0 153.203 0.095 10 0 ACAERN CC(C)[C@H](C)[NH2+]C[C@@H](N)C(=O)[O-] 81121840 571977141 /nfs/dbraw/zinc/97/71/41/571977141.db2.gz JEUCDDFCWCWMBV-NKWVEPMBSA-N 0 0 174.244 0.032 10 0 ACAERN COC(=O)C(=O)c1cccnc1C 139872959 571977153 /nfs/dbraw/zinc/97/71/53/571977153.db2.gz ZYXDDMULOCWMAG-UHFFFAOYSA-N 0 0 179.175 0.746 10 0 ACAERN N[C@H](C[NH2+]CC1CCCC1)C(=O)[O-] 81122470 571977166 /nfs/dbraw/zinc/97/71/66/571977166.db2.gz SDUTVVCMKDHVOW-MRVPVSSYSA-N 0 0 186.255 0.178 10 0 ACAERN N[C@H](C[NH2+]C(C1CC1)C1CC1)C(=O)[O-] 81124037 571977179 /nfs/dbraw/zinc/97/71/79/571977179.db2.gz GNWVKQZIBUOZKQ-MRVPVSSYSA-N 0 0 198.266 0.177 10 0 ACAERN O=c1[nH]c(=O)c2cc(F)c(F)cc2[nH]1 139849562 571977181 /nfs/dbraw/zinc/97/71/81/571977181.db2.gz MVCDFHYCPSGVFF-UHFFFAOYSA-N 0 0 198.128 0.495 10 0 ACAERN OCc1ccc([C@@H]2CO2)o1 196428803 571977184 /nfs/dbraw/zinc/97/71/84/571977184.db2.gz XBUHPYZALYQAFT-ZETCQYMHSA-N 0 0 140.138 0.843 10 0 ACAERN C[C@H]1CC[C@@H](N(C)N)CO1 401641131 571977237 /nfs/dbraw/zinc/97/72/37/571977237.db2.gz ABYNUKFUGWRJJS-NKWVEPMBSA-N 0 0 144.218 0.359 10 0 ACAERN COCCOC[C@H](NN)C(C)C 234849594 571977269 /nfs/dbraw/zinc/97/72/69/571977269.db2.gz QKIZDNIIWPZPTA-QMMMGPOBSA-N 0 0 176.260 0.137 10 0 ACAERN CO[C@@H]1CC[C@@H]([NH2+]CC(=O)[O-])C1 234852267 571977284 /nfs/dbraw/zinc/97/72/84/571977284.db2.gz WIVFRBSJGDTBFF-RNFRBKRXSA-N 0 0 173.212 0.228 10 0 ACAERN CCn1cnc(C(N)=O)c1NC 196428526 571977294 /nfs/dbraw/zinc/97/72/94/571977294.db2.gz IMTUSXSVUDZRFW-UHFFFAOYSA-N 0 0 168.200 0.044 10 0 ACAERN CCC[C@H](CC)[NH2+]C[C@H](N)C(=O)[O-] 81122846 571977304 /nfs/dbraw/zinc/97/73/04/571977304.db2.gz WEQBISWUUUTEQT-YUMQZZPRSA-N 0 0 188.271 0.567 10 0 ACAERN CCC(CC)[NH2+]C[C@H](N)C(=O)[O-] 81121941 571977326 /nfs/dbraw/zinc/97/73/26/571977326.db2.gz JSZSFYNZIQAQSX-ZETCQYMHSA-N 0 0 174.244 0.177 10 0 ACAERN C[C@H](O)c1cccnc1N(C)CCO 235539803 571977328 /nfs/dbraw/zinc/97/73/28/571977328.db2.gz DQLJKDLXJBHEAA-QMMMGPOBSA-N 0 0 196.250 0.563 10 0 ACAERN COCCOC[C@H](NN)C1CCC1 234849971 571977338 /nfs/dbraw/zinc/97/73/38/571977338.db2.gz PCFUBQUMWMDXBQ-VIFPVBQESA-N 0 0 188.271 0.281 10 0 ACAERN CN(CC(N)=S)C(=O)C1CC1 41168554 571977357 /nfs/dbraw/zinc/97/73/57/571977357.db2.gz IXGRFTGYEXCLHR-UHFFFAOYSA-N 0 0 172.253 0.141 10 0 ACAERN C[C@@H]1CC[C@@H](N(C)N)CO1 401641132 571977360 /nfs/dbraw/zinc/97/73/60/571977360.db2.gz ABYNUKFUGWRJJS-RNFRBKRXSA-N 0 0 144.218 0.359 10 0 ACAERN C[C@@H](O)n1nc2ccccc2n1 32299717 571977375 /nfs/dbraw/zinc/97/73/75/571977375.db2.gz AAYAMFNRXBLVKX-ZCFIWIBFSA-N 0 0 163.180 0.942 10 0 ACAERN CCOC(=O)[C@]1(C)C=CC=CN1 139863369 571977399 /nfs/dbraw/zinc/97/73/99/571977399.db2.gz YTOWOFSNMSFLRG-VIFPVBQESA-N 0 0 167.208 0.981 10 0 ACAERN O=[S@]1CCCC[C@@H]1CCO 196425854 571977402 /nfs/dbraw/zinc/97/74/02/571977402.db2.gz NRDXADPPSJAVJW-XCBNKYQSSA-N 0 0 162.254 0.670 10 0 ACAERN C[C@H]1CCCN(N)C1 41166807 571977409 /nfs/dbraw/zinc/97/74/09/571977409.db2.gz GSWWCKZTFBFYHA-LURJTMIESA-N 0 0 114.192 0.592 10 0 ACAERN COCCOC[C@H](NN)C(C)(C)C 234849515 571977411 /nfs/dbraw/zinc/97/74/11/571977411.db2.gz ILWWFHTVIRJLCZ-QMMMGPOBSA-N 0 0 190.287 0.527 10 0 ACAERN CC1=CCNOC1 32302500 571977534 /nfs/dbraw/zinc/97/75/34/571977534.db2.gz YVCYGJOVOZXCKL-UHFFFAOYSA-N 0 0 99.133 0.468 10 0 ACAERN CC(C)[C@H]1NC(=O)SC1=O 32297002 571977446 /nfs/dbraw/zinc/97/74/46/571977446.db2.gz PQWBXEAJMQGCFA-SCSAIBSYSA-N 0 0 159.210 0.994 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CC[C@H](C)O 235541445 571977477 /nfs/dbraw/zinc/97/74/77/571977477.db2.gz DDWNSIAAUHHIQI-IVGLGHLBSA-N 0 0 187.239 0.378 10 0 ACAERN CCc1nc(N)n2nccc2n1 139891202 571977503 /nfs/dbraw/zinc/97/75/03/571977503.db2.gz ARIYSXMDTVKAJA-UHFFFAOYSA-N 0 0 163.184 0.269 10 0 ACAERN C[C@H](O)C[C@@H](C)[NH2+]C/C=C/C(=O)[O-] 235541422 571977553 /nfs/dbraw/zinc/97/75/53/571977553.db2.gz KLKGOMMDFNJQOK-ZGNIKFQOSA-N 0 0 187.239 0.376 10 0 ACAERN C/C(=C/C[NH2+]CC[C@H](C)O)C(=O)[O-] 235540825 571977584 /nfs/dbraw/zinc/97/75/84/571977584.db2.gz BYSVIITUEVVSIO-PFPYCLJUSA-N 0 0 187.239 0.378 10 0 ACAERN CC(=O)Cc1ccc(NC=O)nc1 196426692 571977585 /nfs/dbraw/zinc/97/75/85/571977585.db2.gz MDJRNRHZXCHTOH-UHFFFAOYSA-N 0 0 178.191 0.781 10 0 ACAERN OCCCOCCOCC1CC1 400687460 571977588 /nfs/dbraw/zinc/97/75/88/571977588.db2.gz YCUSRFJTLRJDAD-UHFFFAOYSA-N 0 0 174.240 0.812 10 0 ACAERN CCC(CC)[NH2+]C[C@@H](N)C(=O)[O-] 81121943 571977593 /nfs/dbraw/zinc/97/75/93/571977593.db2.gz JSZSFYNZIQAQSX-SSDOTTSWSA-N 0 0 174.244 0.177 10 0 ACAERN O=C1CN2C(=N1)Oc1ccccc12 139876194 571977604 /nfs/dbraw/zinc/97/76/04/571977604.db2.gz MIEIQQMSGOUPDH-UHFFFAOYSA-N 0 0 174.159 0.782 10 0 ACAERN CC[C@H](C)[C@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81123384 571977611 /nfs/dbraw/zinc/97/76/11/571977611.db2.gz JESGXNHHNFIHGI-FXQIFTODSA-N 0 0 188.271 0.423 10 0 ACAERN CC(C)[C@@H]1NC(=O)[C@@H]2CC=CN2C1=O 196429732 571977629 /nfs/dbraw/zinc/97/76/29/571977629.db2.gz HYDGKGRCCSVMBX-YUMQZZPRSA-N 0 0 194.234 0.255 10 0 ACAERN C[C@@]1(O)NC(=O)c2ccccc21 38363041 571977631 /nfs/dbraw/zinc/97/76/31/571977631.db2.gz IUXUJCWMVNQJON-VIFPVBQESA-N 0 0 163.176 0.595 10 0 ACAERN CC[C@@H]([NH2+]C[C@@H](N)C(=O)[O-])C(C)C 81123418 571977635 /nfs/dbraw/zinc/97/76/35/571977635.db2.gz KZAPZFBSHYCZLP-HTQZYQBOSA-N 0 0 188.271 0.423 10 0 ACAERN CC(C)(C)OC(=O)N1COCCN1 712756413 571977636 /nfs/dbraw/zinc/97/76/36/571977636.db2.gz RFALFWGIOZCVKM-UHFFFAOYSA-N 0 0 188.227 0.716 10 0 ACAERN CC1C=CC(=O)[C@@](C)(O)N1 139863086 571977649 /nfs/dbraw/zinc/97/76/49/571977649.db2.gz WENKNCYOATYFJZ-SSDOTTSWSA-N 0 0 141.170 0.644 10 0 ACAERN CC(C)C[C@@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81122456 571977660 /nfs/dbraw/zinc/97/76/60/571977660.db2.gz PQKMFIYIHQDXJZ-SFYZADRCSA-N 0 0 188.271 0.423 10 0 ACAERN CC(=O)[C@@]1(O)CCCC[C@H]1O 196426404 571977676 /nfs/dbraw/zinc/97/76/76/571977676.db2.gz XCXITQLIWIIHFX-SFYZADRCSA-N 0 0 158.197 0.241 10 0 ACAERN CC(=O)N1C=Cn2c(cnc2C)[C@@H]1O 13216768 571977682 /nfs/dbraw/zinc/97/76/82/571977682.db2.gz UGUSQLVVZPODAX-VIFPVBQESA-N 0 0 193.206 0.473 10 0 ACAERN NC(=S)C1NC=NC1=S 196428376 571977689 /nfs/dbraw/zinc/97/76/89/571977689.db2.gz DGGIQSOMRDQVFC-UHFFFAOYSA-N 0 0 159.239 0.333 10 0 ACAERN Cn1cncc1Cc1cccnc1N 401642647 571977702 /nfs/dbraw/zinc/97/77/02/571977702.db2.gz IXPCRVNLFSCTKS-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN C=Cn1cnc(CCO)c1 139850929 571977788 /nfs/dbraw/zinc/97/77/88/571977788.db2.gz NIDVYFMEMGTAJQ-UHFFFAOYSA-N 0 0 138.170 0.518 10 0 ACAERN C[C@@H](CC1CC1)[NH2+]C[C@H](N)C(=O)[O-] 81124237 571977859 /nfs/dbraw/zinc/97/78/59/571977859.db2.gz ZHSWJWXCOIUMJM-XPUUQOCRSA-N 0 0 186.255 0.177 10 0 ACAERN CCC[C@@H](CC)[NH2+]C[C@@H](N)C(=O)[O-] 81122850 571977868 /nfs/dbraw/zinc/97/78/68/571977868.db2.gz WEQBISWUUUTEQT-HTQZYQBOSA-N 0 0 188.271 0.567 10 0 ACAERN C[C@]([NH3+])(Cc1ccco1)C(=O)[O-] 41168211 571977907 /nfs/dbraw/zinc/97/79/07/571977907.db2.gz SQCFPJJWFKTCKF-QMMMGPOBSA-N 0 0 169.180 0.624 10 0 ACAERN N[C@@H](C[NH2+]C(C1CC1)C1CC1)C(=O)[O-] 81124034 571977916 /nfs/dbraw/zinc/97/79/16/571977916.db2.gz GNWVKQZIBUOZKQ-QMMMGPOBSA-N 0 0 198.266 0.177 10 0 ACAERN C[C@H](NC[C@H]([NH3+])C(=O)[O-])c1ccco1 81122507 571978215 /nfs/dbraw/zinc/97/82/15/571978215.db2.gz ZVICKCWLJKMZGA-BQBZGAKWSA-N 0 0 198.222 0.342 10 0 ACAERN CC(C)[C@@H]1NC(=O)[C@H]2CC=CN2C1=O 196429720 571978227 /nfs/dbraw/zinc/97/82/27/571978227.db2.gz HYDGKGRCCSVMBX-SFYZADRCSA-N 0 0 194.234 0.255 10 0 ACAERN C[C@@H](CC1CC1)[NH2+]C[C@@H](N)C(=O)[O-] 81124243 571978279 /nfs/dbraw/zinc/97/82/79/571978279.db2.gz ZHSWJWXCOIUMJM-POYBYMJQSA-N 0 0 186.255 0.177 10 0 ACAERN CNS(=O)(=O)C1=C(N)CCCC1 196428343 571978285 /nfs/dbraw/zinc/97/82/85/571978285.db2.gz NJUAGIGTZDOPOZ-UHFFFAOYSA-N 0 0 190.268 0.280 10 0 ACAERN COc1cc(C)[nH]c(=O)c1 196426173 571978333 /nfs/dbraw/zinc/97/83/33/571978333.db2.gz FDTLCMHAGXZVNP-UHFFFAOYSA-N 0 0 139.154 0.692 10 0 ACAERN CC[N@H+](C)CCn1cnc(C(=O)[O-])c1 300831813 571978343 /nfs/dbraw/zinc/97/83/43/571978343.db2.gz CDABLUOUNFFGTJ-UHFFFAOYSA-N 0 0 197.238 0.533 10 0 ACAERN CC(C)[C@@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81121830 571978352 /nfs/dbraw/zinc/97/83/52/571978352.db2.gz JEUCDDFCWCWMBV-RQJHMYQMSA-N 0 0 174.244 0.032 10 0 ACAERN CC(C)[C@@H]1N[C@H]2CCCN2C1=O 196429754 571978440 /nfs/dbraw/zinc/97/84/40/571978440.db2.gz SNBQFPOZZCSWPT-SFYZADRCSA-N 0 0 168.240 0.563 10 0 ACAERN CCC[C@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81121999 571978446 /nfs/dbraw/zinc/97/84/46/571978446.db2.gz GIRLYBOXEGQHSB-BQBZGAKWSA-N 0 0 174.244 0.177 10 0 ACAERN CCC(CC)COC[C@H]([NH3+])C(=O)[O-] 300837007 571978466 /nfs/dbraw/zinc/97/84/66/571978466.db2.gz ISNQTXFGLWIDJU-QMMMGPOBSA-N 0 0 189.255 0.851 10 0 ACAERN C/C=C/C(=O)N1C[C@H](OC)[C@@H](OC)C1 234866444 571978480 /nfs/dbraw/zinc/97/84/80/571978480.db2.gz MYOAKDBBEPQJNN-HXQNXIEXSA-N 0 0 199.250 0.435 10 0 ACAERN CNC(=O)C[C@H](N)c1ccco1 41168163 571978481 /nfs/dbraw/zinc/97/84/81/571978481.db2.gz SIBUYCYDXGPZJB-LURJTMIESA-N 0 0 168.196 0.416 10 0 ACAERN CCC[C@@H](CC)[NH2+]C[C@H](N)C(=O)[O-] 81122843 571978485 /nfs/dbraw/zinc/97/84/85/571978485.db2.gz WEQBISWUUUTEQT-SFYZADRCSA-N 0 0 188.271 0.567 10 0 ACAERN CC(=O)N[C@H]1C(=O)O[C@@H](C)[C@H]1C 13353659 571978487 /nfs/dbraw/zinc/97/84/87/571978487.db2.gz ZPMSJPDTFABBSV-JCGDXUMPSA-N 0 0 171.196 0.073 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H](C)C(C)C 13351795 571978492 /nfs/dbraw/zinc/97/84/92/571978492.db2.gz APNZXFAZHQHILW-RNFRBKRXSA-N 0 0 159.229 0.951 10 0 ACAERN CCn1nncc1C(=O)[C@@H](C)OC 300836498 571978535 /nfs/dbraw/zinc/97/85/35/571978535.db2.gz JDIBZGIVWKGBJQ-ZCFIWIBFSA-N 0 0 183.211 0.516 10 0 ACAERN CC(C)C[C@H](C)[NH2+]C[C@@H](N)C(=O)[O-] 81122465 571978544 /nfs/dbraw/zinc/97/85/44/571978544.db2.gz PQKMFIYIHQDXJZ-JGVFFNPUSA-N 0 0 188.271 0.423 10 0 ACAERN CC(C)(C)C[NH2+]C[C@H](N)C(=O)[O-] 81123231 571978550 /nfs/dbraw/zinc/97/85/50/571978550.db2.gz INGWTSFESJFNEV-LURJTMIESA-N 0 0 174.244 0.034 10 0 ACAERN CC1([NH2+]C[C@H](N)C(=O)[O-])CCCC1 81123244 571978639 /nfs/dbraw/zinc/97/86/39/571978639.db2.gz QSIVZVVEWIEBIY-ZETCQYMHSA-N 0 0 186.255 0.321 10 0 ACAERN C[C@@H]1CCCN(N)C1 41166805 571978652 /nfs/dbraw/zinc/97/86/52/571978652.db2.gz GSWWCKZTFBFYHA-ZCFIWIBFSA-N 0 0 114.192 0.592 10 0 ACAERN Cc1cnnc(N(C)CCCO)c1 300836683 571978664 /nfs/dbraw/zinc/97/86/64/571978664.db2.gz PVLWYKHDDVSWHF-UHFFFAOYSA-N 0 0 181.239 0.604 10 0 ACAERN C[C@@H](OC(=O)C=O)[Si](C)(C)C 196427612 571978667 /nfs/dbraw/zinc/97/86/67/571978667.db2.gz ZYSPCBFAPDJWDZ-LURJTMIESA-N 0 0 174.272 0.994 10 0 ACAERN CC(C)[C@H]1NC(=O)[C@H]2CC=CN2C1=O 196429713 571978678 /nfs/dbraw/zinc/97/86/78/571978678.db2.gz HYDGKGRCCSVMBX-HTQZYQBOSA-N 0 0 194.234 0.255 10 0 ACAERN CO[C@@H]1CC[C@H](NC(=O)CC(C)=O)C1 234859234 571978704 /nfs/dbraw/zinc/97/87/04/571978704.db2.gz QNICQFJKISRYSS-DTWKUNHWSA-N 0 0 199.250 0.649 10 0 ACAERN CCOCC(=O)[C@@H](O)CC 233993079 571978717 /nfs/dbraw/zinc/97/87/17/571978717.db2.gz ZJAZXBCACLINOH-LURJTMIESA-N 0 0 146.186 0.363 10 0 ACAERN CC(C)[C@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81121833 571978719 /nfs/dbraw/zinc/97/87/19/571978719.db2.gz JEUCDDFCWCWMBV-BQBZGAKWSA-N 0 0 174.244 0.032 10 0 ACAERN CC(C)C[C@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81122459 571978727 /nfs/dbraw/zinc/97/87/27/571978727.db2.gz PQKMFIYIHQDXJZ-YUMQZZPRSA-N 0 0 188.271 0.423 10 0 ACAERN CC(C)(C)C[NH2+]C[C@@H](N)C(=O)[O-] 81123234 571978735 /nfs/dbraw/zinc/97/87/35/571978735.db2.gz INGWTSFESJFNEV-ZCFIWIBFSA-N 0 0 174.244 0.034 10 0 ACAERN COc1c(OCC(C)C)nc[nH]c1=O 234858143 571978748 /nfs/dbraw/zinc/97/87/48/571978748.db2.gz ZATOAGZUQBUOJY-UHFFFAOYSA-N 0 0 198.222 0.813 10 0 ACAERN O=[S@@]1CCCC[C@@H]1CCO 196425847 571978761 /nfs/dbraw/zinc/97/87/61/571978761.db2.gz NRDXADPPSJAVJW-GMSGAONNSA-N 0 0 162.254 0.670 10 0 ACAERN C[C@H]([NH3+])c1cncc(C(=O)[O-])c1 13351986 571978765 /nfs/dbraw/zinc/97/87/65/571978765.db2.gz YJIUAYQKAXMSPK-YFKPBYRVSA-N 0 0 166.180 0.800 10 0 ACAERN Cc1ccc([C@H](O)CNN)cc1 41168066 571978769 /nfs/dbraw/zinc/97/87/69/571978769.db2.gz QCLQERIWBINUPU-SECBINFHSA-N 0 0 166.224 0.492 10 0 ACAERN CC(C)[C@@H](C)[NH2+]C[C@@H](N)C(=O)[O-] 81121834 571978996 /nfs/dbraw/zinc/97/89/96/571978996.db2.gz JEUCDDFCWCWMBV-RNFRBKRXSA-N 0 0 174.244 0.032 10 0 ACAERN CCOCCC[C@@H](CSC)NN 689431529 571978831 /nfs/dbraw/zinc/97/88/31/571978831.db2.gz SEZMXOKVVDJCQR-QMMMGPOBSA-N 0 0 192.328 0.998 10 0 ACAERN C[C@@](O)(CNN)c1cccs1 41168555 571978861 /nfs/dbraw/zinc/97/88/61/571978861.db2.gz GPUANHLLXWYTRT-SSDOTTSWSA-N 0 0 172.253 0.419 10 0 ACAERN CC[C@H]([NH2+]C[C@H](N)C(=O)[O-])C(C)C 81123407 571978867 /nfs/dbraw/zinc/97/88/67/571978867.db2.gz KZAPZFBSHYCZLP-YUMQZZPRSA-N 0 0 188.271 0.423 10 0 ACAERN C[C@@H]1[C@H](O)C[C@H]2OC(=O)C[C@H]12 209265997 571978892 /nfs/dbraw/zinc/97/88/92/571978892.db2.gz BEJFQDFXIMDWES-BDVNFPICSA-N 0 0 156.181 0.319 10 0 ACAERN CCO[C@@H]1CC[C@H](O)[C@H](C)O1 13327249 571978895 /nfs/dbraw/zinc/97/88/95/571978895.db2.gz XFGVQBWDQZHNAN-FXQIFTODSA-N 0 0 160.213 0.909 10 0 ACAERN C[C@H](NC[C@@H]([NH3+])C(=O)[O-])c1ccco1 81122512 571978912 /nfs/dbraw/zinc/97/89/12/571978912.db2.gz ZVICKCWLJKMZGA-NKWVEPMBSA-N 0 0 198.222 0.342 10 0 ACAERN N[C@@H](C[NH2+]CC1CCCC1)C(=O)[O-] 81122466 571978942 /nfs/dbraw/zinc/97/89/42/571978942.db2.gz SDUTVVCMKDHVOW-QMMMGPOBSA-N 0 0 186.255 0.178 10 0 ACAERN C[C@H](OC1CC(C[NH3+])C1)C(=O)[O-] 235543792 571978945 /nfs/dbraw/zinc/97/89/45/571978945.db2.gz UWDSUYRERPTOKP-VTSJMVTISA-N 0 0 173.212 0.213 10 0 ACAERN COc1ccc(N(C)C[C@H](C)O)nc1 234865157 571978946 /nfs/dbraw/zinc/97/89/46/571978946.db2.gz VNSMGTPYJMVXMC-QMMMGPOBSA-N 0 0 196.250 0.907 10 0 ACAERN Cc1nnc(CN[C@H](C)C[C@H](C)O)o1 235544729 571978965 /nfs/dbraw/zinc/97/89/65/571978965.db2.gz CHUWPPOFGKKKSQ-RQJHMYQMSA-N 0 0 199.254 0.627 10 0 ACAERN CCn1nncc1NC[C@@H](C)OC 300834944 571978972 /nfs/dbraw/zinc/97/89/72/571978972.db2.gz HVAYRWYPFUBNCY-SSDOTTSWSA-N 0 0 184.243 0.745 10 0 ACAERN CCOCCC[C@H](CSC)NN 689431528 571979009 /nfs/dbraw/zinc/97/90/09/571979009.db2.gz SEZMXOKVVDJCQR-MRVPVSSYSA-N 0 0 192.328 0.998 10 0 ACAERN COc1ccc(N(C)C[C@@H](C)O)nc1 234864552 571979010 /nfs/dbraw/zinc/97/90/10/571979010.db2.gz VNSMGTPYJMVXMC-MRVPVSSYSA-N 0 0 196.250 0.907 10 0 ACAERN NC(=O)/C=C1\C(=O)Nc2ccccc21 206324666 571979020 /nfs/dbraw/zinc/97/90/20/571979020.db2.gz REDTVZOTEHQPBI-ALCCZGGFSA-N 0 0 188.186 0.507 10 0 ACAERN C[C@@H](NC[C@H]([NH3+])C(=O)[O-])c1ccco1 81122510 571979025 /nfs/dbraw/zinc/97/90/25/571979025.db2.gz ZVICKCWLJKMZGA-RQJHMYQMSA-N 0 0 198.222 0.342 10 0 ACAERN CCC(CC)CO[C@@H](C[NH3+])C(=O)[O-] 300835076 571979037 /nfs/dbraw/zinc/97/90/37/571979037.db2.gz IKMODLDESFNONB-QMMMGPOBSA-N 0 0 189.255 0.851 10 0 ACAERN COc1ccc(NCCCO)nc1 234859053 571979038 /nfs/dbraw/zinc/97/90/38/571979038.db2.gz UTTKTGXNNWUTPM-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN Cc1cccc([C@H](O)CNN)c1 41168062 571979115 /nfs/dbraw/zinc/97/91/15/571979115.db2.gz UXCVKYHAVBDDGJ-SECBINFHSA-N 0 0 166.224 0.492 10 0 ACAERN CC1=C2CC[C@](C)(O)[C@H](O)[C@@H]2OC1=O 13334128 571979140 /nfs/dbraw/zinc/97/91/40/571979140.db2.gz DIOYTQUSBRSEBD-MRTMQBJTSA-N 0 0 198.218 0.134 10 0 ACAERN COCCOC[C@H](O)CC1CC1 234858870 571979151 /nfs/dbraw/zinc/97/91/51/571979151.db2.gz LXTPPQUHADQQPG-SECBINFHSA-N 0 0 174.240 0.810 10 0 ACAERN Cc1nc(CN[C@H](C)C[C@H](C)O)no1 235544766 571979159 /nfs/dbraw/zinc/97/91/59/571979159.db2.gz UNSMXWTUFWXUAP-RQJHMYQMSA-N 0 0 199.254 0.627 10 0 ACAERN C[C@H](O)C[NH2+]Cc1ccoc1C(=O)[O-] 235543318 571979169 /nfs/dbraw/zinc/97/91/69/571979169.db2.gz CIWYRTUOOMHSEN-LURJTMIESA-N 0 0 199.206 0.448 10 0 ACAERN CC(C)N1C(=O)C[C@H](C)C1=O 39103305 571985634 /nfs/dbraw/zinc/98/56/34/571985634.db2.gz RLYZAAMSLJXKFS-LURJTMIESA-N 0 0 155.197 0.790 10 0 ACAERN CNC(=O)C[C@@H](N)c1ccco1 41168164 571979190 /nfs/dbraw/zinc/97/91/90/571979190.db2.gz SIBUYCYDXGPZJB-ZCFIWIBFSA-N 0 0 168.196 0.416 10 0 ACAERN CO[C@@H](C(C)C)[C@@H]([NH3+])C(=O)[O-] 13353603 571979207 /nfs/dbraw/zinc/97/92/07/571979207.db2.gz RQIFEKQYPCBUNV-RITPCOANSA-N 0 0 161.201 0.069 10 0 ACAERN C[C@H](CS[C@H](C)[C@H](C)O)C(N)=O 235545351 571979235 /nfs/dbraw/zinc/97/92/35/571979235.db2.gz OFMARPLNIWQXQT-DSYKOEDSSA-N 0 0 191.296 0.610 10 0 ACAERN CCO[C@@H]1CC[C@@H](O)[C@H](C)O1 13327253 571979239 /nfs/dbraw/zinc/97/92/39/571979239.db2.gz XFGVQBWDQZHNAN-RNJXMRFFSA-N 0 0 160.213 0.909 10 0 ACAERN Cc1cccc([C@@H](O)CNN)c1 41168064 571979299 /nfs/dbraw/zinc/97/92/99/571979299.db2.gz UXCVKYHAVBDDGJ-VIFPVBQESA-N 0 0 166.224 0.492 10 0 ACAERN CCC[C@@H](C)[NH2+]C[C@@H](N)C(=O)[O-] 81122002 571979316 /nfs/dbraw/zinc/97/93/16/571979316.db2.gz GIRLYBOXEGQHSB-RNFRBKRXSA-N 0 0 174.244 0.177 10 0 ACAERN CC[C@H](C)[C@@H](C)[NH2+]C[C@H](N)C(=O)[O-] 81123376 571979320 /nfs/dbraw/zinc/97/93/20/571979320.db2.gz JESGXNHHNFIHGI-RNJXMRFFSA-N 0 0 188.271 0.423 10 0 ACAERN CC(C)[C@@H]1N[C@@H]2CCCN2C1=O 196429772 571979504 /nfs/dbraw/zinc/97/95/04/571979504.db2.gz SNBQFPOZZCSWPT-YUMQZZPRSA-N 0 0 168.240 0.563 10 0 ACAERN CCCn1nncc1NCC(=O)OC 300831723 571979537 /nfs/dbraw/zinc/97/95/37/571979537.db2.gz HLRSLUGXACRPBI-UHFFFAOYSA-N 0 0 198.226 0.273 10 0 ACAERN CC[C@@H]([NH3+])[C@H](C)C(=O)[O-] 13355556 571979558 /nfs/dbraw/zinc/97/95/58/571979558.db2.gz HHYPRPNZBGFQPK-CRCLSJGQSA-N 0 0 131.175 0.444 10 0 ACAERN CC1=CC[C@@H](O)[C@](C)(O)C1 196163077 571986276 /nfs/dbraw/zinc/98/62/76/571986276.db2.gz WPRBCQACXKGFAC-HTQZYQBOSA-N 0 0 142.198 0.838 10 0 ACAERN C[C@H](NC=O)[C@@H](O)c1ccccc1 13356645 571979601 /nfs/dbraw/zinc/97/96/01/571979601.db2.gz QFNZWJWWABAZNV-WCBMZHEXSA-N 0 0 179.219 0.855 10 0 ACAERN C[C@@H](NC=O)[C@@H](O)c1ccccc1 13356649 571979680 /nfs/dbraw/zinc/97/96/80/571979680.db2.gz QFNZWJWWABAZNV-PSASIEDQSA-N 0 0 179.219 0.855 10 0 ACAERN C[C@H](CCC(=O)[O-])[N@H+](C)CCCO 300835963 571979777 /nfs/dbraw/zinc/97/97/77/571979777.db2.gz PSJUOIGZSIIFNE-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H](C)C(C)C 13351799 571979727 /nfs/dbraw/zinc/97/97/27/571979727.db2.gz APNZXFAZHQHILW-NKWVEPMBSA-N 0 0 159.229 0.951 10 0 ACAERN CC(=O)NCCS[C@H](C)[C@H](C)O 235542698 571979740 /nfs/dbraw/zinc/97/97/40/571979740.db2.gz UEDCKMAGHOXISN-NKWVEPMBSA-N 0 0 191.296 0.625 10 0 ACAERN CC(=O)N[C@H]1C(=O)O[C@H](C)[C@H]1C 13353668 571979823 /nfs/dbraw/zinc/97/98/23/571979823.db2.gz ZPMSJPDTFABBSV-WYDQCIBASA-N 0 0 171.196 0.073 10 0 ACAERN OC[C@@H](O)CCOc1cccnc1 81215198 571980671 /nfs/dbraw/zinc/98/06/71/571980671.db2.gz WDVQNTGXDNSSKL-QMMMGPOBSA-N 0 0 183.207 0.204 10 0 ACAERN COCCOC[C@H](O)C1=CCCO1 234857786 571980672 /nfs/dbraw/zinc/98/06/72/571980672.db2.gz SFMFRVYNROHJFD-QMMMGPOBSA-N 0 0 188.223 0.315 10 0 ACAERN CO[C@@H](C(C)C)[C@H]([NH3+])C(=O)[O-] 13353595 571980108 /nfs/dbraw/zinc/98/01/08/571980108.db2.gz RQIFEKQYPCBUNV-WDSKDSINSA-N 0 0 161.201 0.069 10 0 ACAERN COc1ccc(N(C)[C@@H](C)CO)nc1 234865884 571980172 /nfs/dbraw/zinc/98/01/72/571980172.db2.gz PGULIZNFYXJVNE-QMMMGPOBSA-N 0 0 196.250 0.907 10 0 ACAERN COC(=O)[C@H](O)CCC(C)C 81145590 571980174 /nfs/dbraw/zinc/98/01/74/571980174.db2.gz YSKXFBIGECRRMS-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN O=C1N[C@H](CO)[C@@H]2CC3(CC3)C[C@@H]12 209289168 571980201 /nfs/dbraw/zinc/98/02/01/571980201.db2.gz KXAKLWJWYMPRRS-BWZBUEFSSA-N 0 0 181.235 0.284 10 0 ACAERN CC1=C2CC[C@](C)(O)[C@@H](O)[C@@H]2OC1=O 13334129 571980213 /nfs/dbraw/zinc/98/02/13/571980213.db2.gz DIOYTQUSBRSEBD-WEDXCCLWSA-N 0 0 198.218 0.134 10 0 ACAERN CC(C)c1ccn(C[C@H]([NH3+])C(=O)[O-])n1 81129776 571980258 /nfs/dbraw/zinc/98/02/58/571980258.db2.gz DAQSJSPKSSQIFC-ZETCQYMHSA-N 0 0 197.238 0.418 10 0 ACAERN CC[C@H]([NH3+])[C@@H](C)C(=O)[O-] 13355543 571980299 /nfs/dbraw/zinc/98/02/99/571980299.db2.gz HHYPRPNZBGFQPK-UHNVWZDZSA-N 0 0 131.175 0.444 10 0 ACAERN C[C@](O)(CNN)c1ccc(F)cc1 41202629 571980272 /nfs/dbraw/zinc/98/02/72/571980272.db2.gz PRBXEPCZAUAFLZ-VIFPVBQESA-N 0 0 184.214 0.497 10 0 ACAERN CO[C@H](C(C)C)[C@@H]([NH3+])C(=O)[O-] 13353607 571980274 /nfs/dbraw/zinc/98/02/74/571980274.db2.gz RQIFEKQYPCBUNV-PHDIDXHHSA-N 0 0 161.201 0.069 10 0 ACAERN Cc1nnc(CNCC[C@H](C)O)o1 235546244 571980333 /nfs/dbraw/zinc/98/03/33/571980333.db2.gz KDLYIBCVSVQUST-LURJTMIESA-N 0 0 185.227 0.239 10 0 ACAERN CC(C)N(C)Cc1noc(CN)n1 300838770 571980353 /nfs/dbraw/zinc/98/03/53/571980353.db2.gz GJLVZOSCRSMBJY-UHFFFAOYSA-N 0 0 184.243 0.369 10 0 ACAERN COCCOC[C@H](O)C1CCC1 234857899 571980388 /nfs/dbraw/zinc/98/03/88/571980388.db2.gz UNROARSFFZKXGY-VIFPVBQESA-N 0 0 174.240 0.810 10 0 ACAERN Cc1ccc(C(=O)CO)c(O)c1 13334349 571980396 /nfs/dbraw/zinc/98/03/96/571980396.db2.gz CITWFSPTRYYDEG-UHFFFAOYSA-N 0 0 166.176 0.876 10 0 ACAERN Cc1ccc([C@](C)(O)CNN)cc1 41201459 571980404 /nfs/dbraw/zinc/98/04/04/571980404.db2.gz BZUOBIAMZKNGMG-SNVBAGLBSA-N 0 0 180.251 0.666 10 0 ACAERN CC(C)C(=O)c1c[nH]c(=O)nc1N 41201545 571980413 /nfs/dbraw/zinc/98/04/13/571980413.db2.gz JPHBAJPQCAIXAH-UHFFFAOYSA-N 0 0 181.195 0.191 10 0 ACAERN COc1ccc(N(C)[C@H](C)CO)nc1 234866287 571980515 /nfs/dbraw/zinc/98/05/15/571980515.db2.gz PGULIZNFYXJVNE-MRVPVSSYSA-N 0 0 196.250 0.907 10 0 ACAERN O=C([O-])C[NH2+]CCc1ccc(O)cc1 113491288 571980534 /nfs/dbraw/zinc/98/05/34/571980534.db2.gz CNIWLQLCALZLEQ-UHFFFAOYSA-N 0 0 195.218 0.609 10 0 ACAERN CCn1nncc1[C@](O)(CC)COC 300840848 571980543 /nfs/dbraw/zinc/98/05/43/571980543.db2.gz JSKPQKRQQHUOBC-VIFPVBQESA-N 0 0 199.254 0.542 10 0 ACAERN CCO[P@@](=O)([O-])OCC[NH3+] 13351879 571980616 /nfs/dbraw/zinc/98/06/16/571980616.db2.gz QHSXAJDTXLVZEC-UHFFFAOYSA-N 0 0 169.117 0.099 10 0 ACAERN CC(C)C(=O)NCCC(N)=S 41198927 571980623 /nfs/dbraw/zinc/98/06/23/571980623.db2.gz HJOWLKFDKWEWOJ-UHFFFAOYSA-N 0 0 174.269 0.435 10 0 ACAERN C[C@H](OCC1([NH3+])CCCC1)C(=O)[O-] 235548453 571980630 /nfs/dbraw/zinc/98/06/30/571980630.db2.gz IVRQAMMUMOURQG-ZETCQYMHSA-N 0 0 187.239 0.748 10 0 ACAERN C[C@@](O)(CNN)c1ccc(F)cc1 41202626 571980662 /nfs/dbraw/zinc/98/06/62/571980662.db2.gz PRBXEPCZAUAFLZ-SECBINFHSA-N 0 0 184.214 0.497 10 0 ACAERN CC(C)c1ccn(C[C@@H]([NH3+])C(=O)[O-])n1 81129777 571980784 /nfs/dbraw/zinc/98/07/84/571980784.db2.gz DAQSJSPKSSQIFC-SSDOTTSWSA-N 0 0 197.238 0.418 10 0 ACAERN CN(CCCO)C(=O)n1ccnc1 300840257 571980791 /nfs/dbraw/zinc/98/07/91/571980791.db2.gz QOUFZRPPRDHAMP-UHFFFAOYSA-N 0 0 183.211 0.165 10 0 ACAERN CCOCC(=O)[C@H](O)CC 233994343 571980899 /nfs/dbraw/zinc/98/08/99/571980899.db2.gz ZJAZXBCACLINOH-ZCFIWIBFSA-N 0 0 146.186 0.363 10 0 ACAERN COC(=O)/C=C\Cl 13386483 571980946 /nfs/dbraw/zinc/98/09/46/571980946.db2.gz ZLDNFLVIPPOXQL-IHWYPQMZSA-N 0 0 120.535 0.912 10 0 ACAERN CSC1=CCC[C@H](O)[C@@H]1O 206766230 571980984 /nfs/dbraw/zinc/98/09/84/571980984.db2.gz RRAUCJHHJIEYIY-FSPLSTOPSA-N 0 0 160.238 0.749 10 0 ACAERN Cc1ccoc1[C@@H](N)c1nnnn1C 687910286 571981005 /nfs/dbraw/zinc/98/10/05/571981005.db2.gz BQOLUXVDGPDVDU-ZCFIWIBFSA-N 0 0 193.210 0.160 10 0 ACAERN O=C1O[C@@H](Cc2ccccc2)C[C@H]1O 13376412 571982534 /nfs/dbraw/zinc/98/25/34/571982534.db2.gz QDWGWZDQSRYLTG-VHSXEESVSA-N 0 0 192.214 0.906 10 0 ACAERN [NH3+][C@@H](Cn1ccc(C2CC2)n1)C(=O)[O-] 81129778 571981303 /nfs/dbraw/zinc/98/13/03/571981303.db2.gz TWXLZLVBWVVODX-ZETCQYMHSA-N 0 0 195.222 0.172 10 0 ACAERN CO[C@H]1C[C@@H](OC)[C@H]([C@@H](C)O)O1 13453550 571981279 /nfs/dbraw/zinc/98/12/79/571981279.db2.gz NPYAVXXNVBVHHN-XUTVFYLZSA-N 0 0 176.212 0.144 10 0 ACAERN COC[C@H](C)OC[C@H](O)CSC 234868901 571981286 /nfs/dbraw/zinc/98/12/86/571981286.db2.gz QLHASVOFNPCKCL-YUMQZZPRSA-N 0 0 194.296 0.762 10 0 ACAERN Cc1cc(NCCCCO)nn1C 300839881 571981391 /nfs/dbraw/zinc/98/13/91/571981391.db2.gz FAVMVQPGDCNJJL-UHFFFAOYSA-N 0 0 183.255 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GQIZBNDENQMRLQ-RITPCOANSA-N 0 0 159.185 0.042 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccsc1 13513302 571985228 /nfs/dbraw/zinc/98/52/28/571985228.db2.gz CCQJVWZEVPLRDV-WDSKDSINSA-N 0 0 187.220 0.193 10 0 ACAERN CC(=O)SCCO 13522286 571985243 /nfs/dbraw/zinc/98/52/43/571985243.db2.gz URXXNPNLYCRXNE-UHFFFAOYSA-N 0 0 120.173 0.258 10 0 ACAERN CC(C)N1C[C@@H](O)COC1=O 39103635 571985253 /nfs/dbraw/zinc/98/52/53/571985253.db2.gz CWXXCJNIXCYXRH-ZCFIWIBFSA-N 0 0 159.185 0.208 10 0 ACAERN CCn1nncc1C(=O)CC[NH+](C)C 300847400 571985259 /nfs/dbraw/zinc/98/52/59/571985259.db2.gz KNVPUFXOAIINER-UHFFFAOYSA-N 0 0 196.254 0.432 10 0 ACAERN CC1=CC2=NCCN2C(=O)N1C 205523831 571985266 /nfs/dbraw/zinc/98/52/66/571985266.db2.gz PGZCEGAKGCYTNG-UHFFFAOYSA-N 0 0 165.196 0.670 10 0 ACAERN CC(C)[C@@]1(C)OC[C@H](CO)O1 39103698 571985297 /nfs/dbraw/zinc/98/52/97/571985297.db2.gz CFTNVWBZJMPURE-YUMQZZPRSA-N 0 0 160.213 0.766 10 0 ACAERN CC(=O)O[C@@H]1C=CO[C@H](C)[C@H]1O 13479999 571985583 /nfs/dbraw/zinc/98/55/83/571985583.db2.gz LIOHHIFSTLFWMF-LPBLVHEISA-N 0 0 172.180 0.211 10 0 ACAERN CCCC(=O)CCc1nnnn1C 687910740 571985341 /nfs/dbraw/zinc/98/53/41/571985341.db2.gz CYJIKAYCUJAQQD-UHFFFAOYSA-N 0 0 182.227 0.512 10 0 ACAERN CC(C)[C@H]1CC(=O)N[C@@H]1CO 39103465 571985348 /nfs/dbraw/zinc/98/53/48/571985348.db2.gz XHIBUZPUXUUALT-RNFRBKRXSA-N 0 0 157.213 0.139 10 0 ACAERN CC(C)[C@@H]1C(=O)CC(=O)N1C 39103360 571985374 /nfs/dbraw/zinc/98/53/74/571985374.db2.gz JWYRWJZQVPLMKQ-MRVPVSSYSA-N 0 0 155.197 0.442 10 0 ACAERN CC(=O)C(=O)Oc1ccc(O)cc1 13511402 571985389 /nfs/dbraw/zinc/98/53/89/571985389.db2.gz RREBWXYAUAGEPU-UHFFFAOYSA-N 0 0 180.159 0.887 10 0 ACAERN CCOCCc1ncc(C)c(N)n1 300849317 571985390 /nfs/dbraw/zinc/98/53/90/571985390.db2.gz AXQYURILVWEIOL-UHFFFAOYSA-N 0 0 181.239 0.946 10 0 ACAERN CC(C)[C@@]1(C)OC(=O)C=C1N 39103369 571985472 /nfs/dbraw/zinc/98/54/72/571985472.db2.gz QWSWSFLFZWHZQF-MRVPVSSYSA-N 0 0 155.197 0.801 10 0 ACAERN CCCC[C@H](O)[C@H]1CNC(=O)C1 114020194 571985487 /nfs/dbraw/zinc/98/54/87/571985487.db2.gz SOBYBHUQBGPCKZ-SFYZADRCSA-N 0 0 171.240 0.674 10 0 ACAERN CC1=C(C)C(=O)N(C)C1 39095508 571985503 /nfs/dbraw/zinc/98/55/03/571985503.db2.gz MVVYTCZLLDNWLH-UHFFFAOYSA-N 0 0 125.171 0.795 10 0 ACAERN CC(=O)[C@H]1C[C@](C)(O)CO1 220005402 571985509 /nfs/dbraw/zinc/98/55/09/571985509.db2.gz CBWWJSBXYAEEJE-RQJHMYQMSA-N 0 0 144.170 0.115 10 0 ACAERN CC(=O)N1CCNC[C@@H]1c1ccco1 219431266 571985575 /nfs/dbraw/zinc/98/55/75/571985575.db2.gz LHPTZPZJZBUBLQ-SECBINFHSA-N 0 0 194.234 0.772 10 0 ACAERN CC(=O)O[C@H]1[C@H](C)OC=C[C@H]1O 13480002 571985553 /nfs/dbraw/zinc/98/55/53/571985553.db2.gz WQLQWSJORYKCDN-ARDNSNSESA-N 0 0 172.180 0.211 10 0 ACAERN CC1=CC(=O)NC[C@H]1C 39095787 571985556 /nfs/dbraw/zinc/98/55/56/571985556.db2.gz FJIVXGBEFZIPEX-ZCFIWIBFSA-N 0 0 125.171 0.699 10 0 ACAERN CCO[C@H](C)C(=O)c1cnnn1CC 300847278 571985603 /nfs/dbraw/zinc/98/56/03/571985603.db2.gz KMOKHUAOMZRAFZ-SSDOTTSWSA-N 0 0 197.238 0.906 10 0 ACAERN CC(=O)N1CCNC[C@H]1c1ccco1 219431340 571985620 /nfs/dbraw/zinc/98/56/20/571985620.db2.gz LHPTZPZJZBUBLQ-VIFPVBQESA-N 0 0 194.234 0.772 10 0 ACAERN CC(C)N1C[C@@H]1S(C)(=O)=O 39103895 571985852 /nfs/dbraw/zinc/98/58/52/571985852.db2.gz BMZUBPSUAFDISZ-PKPIPKONSA-N 0 0 163.242 0.081 10 0 ACAERN CCCC[C@@H](O)[C@@H]1CNC(=O)C1 114020197 571986393 /nfs/dbraw/zinc/98/63/93/571986393.db2.gz SOBYBHUQBGPCKZ-JGVFFNPUSA-N 0 0 171.240 0.674 10 0 ACAERN COC[C@@H](C)OC[C@H](O)CSC 234883357 571985934 /nfs/dbraw/zinc/98/59/34/571985934.db2.gz QLHASVOFNPCKCL-SFYZADRCSA-N 0 0 194.296 0.762 10 0 ACAERN CC1=C[C@@H](C)C(=O)N1C 39095457 571985943 /nfs/dbraw/zinc/98/59/43/571985943.db2.gz FGPNGHJYPJVKBG-RXMQYKEDSA-N 0 0 125.171 0.998 10 0 ACAERN CC(C)[C@H]1[C@@H](O)CC(=O)N1C 39103495 571985987 /nfs/dbraw/zinc/98/59/87/571985987.db2.gz WHZFVKNRALMQML-XPUUQOCRSA-N 0 0 157.213 0.234 10 0 ACAERN CC(=O)/C=C/[C@H]1O[C@H]1C 13535692 571985993 /nfs/dbraw/zinc/98/59/93/571985993.db2.gz HUXOCAGUDRTTAL-HKFDCFJWSA-N 0 0 126.155 0.919 10 0 ACAERN CC1=CC(=O)N[C@@H](C)C1 39095867 571986021 /nfs/dbraw/zinc/98/60/21/571986021.db2.gz CSAQHLCHCJFHKD-LURJTMIESA-N 0 0 125.171 0.841 10 0 ACAERN CC(C)N1CC=CC1=O 39095501 571986032 /nfs/dbraw/zinc/98/60/32/571986032.db2.gz ICEWACHGGQESMP-UHFFFAOYSA-N 0 0 125.171 0.793 10 0 ACAERN CC(C)[C@@H]1[NH2+][C@H](C(=O)[O-])CO1 39103668 571986034 /nfs/dbraw/zinc/98/60/34/571986034.db2.gz GQIZBNDENQMRLQ-NTSWFWBYSA-N 0 0 159.185 0.042 10 0 ACAERN CC(C)N1C[C@H](O)COC1=O 39103634 571986048 /nfs/dbraw/zinc/98/60/48/571986048.db2.gz CWXXCJNIXCYXRH-LURJTMIESA-N 0 0 159.185 0.208 10 0 ACAERN CC(C)[C@]1(C)OC[C@H](CO)O1 39103697 571986056 /nfs/dbraw/zinc/98/60/56/571986056.db2.gz CFTNVWBZJMPURE-JGVFFNPUSA-N 0 0 160.213 0.766 10 0 ACAERN CCCC1(C)NCC[NH2+]1 39095231 571986077 /nfs/dbraw/zinc/98/60/77/571986077.db2.gz SWKFPBNDIPYDQM-UHFFFAOYSA-N 0 0 128.219 0.696 10 0 ACAERN CN1CC[C@H](CCCO)O1 196163607 571986078 /nfs/dbraw/zinc/98/60/78/571986078.db2.gz VLCDNZQFSMYNET-ZETCQYMHSA-N 0 0 145.202 0.395 10 0 ACAERN CC1=CC[C@@H](O)[C@@](C)(O)C1 196163067 571986092 /nfs/dbraw/zinc/98/60/92/571986092.db2.gz WPRBCQACXKGFAC-SFYZADRCSA-N 0 0 142.198 0.838 10 0 ACAERN CN(CCCO)c1cnccc1CO 300854063 571986095 /nfs/dbraw/zinc/98/60/95/571986095.db2.gz TYWWXCNYOYPMHH-UHFFFAOYSA-N 0 0 196.250 0.393 10 0 ACAERN CC1=CC[C@H](O)[C@@](C)(O)C1 196163063 571986104 /nfs/dbraw/zinc/98/61/04/571986104.db2.gz WPRBCQACXKGFAC-YUMQZZPRSA-N 0 0 142.198 0.838 10 0 ACAERN CC(C)c1c(N)c(N)nn1C 39103278 571986108 /nfs/dbraw/zinc/98/61/08/571986108.db2.gz VJHYGXCUCAGHHM-UHFFFAOYSA-N 0 0 154.217 0.708 10 0 ACAERN CO[C@@H]1C[C@@H](C)O[C@@H](O)C1 196165485 571986118 /nfs/dbraw/zinc/98/61/18/571986118.db2.gz SQAQKWOUXLQQAT-FSDSQADBSA-N 0 0 146.186 0.519 10 0 ACAERN CC[C@@](C[NH3+])(COC)C(=O)[O-] 234004025 571986120 /nfs/dbraw/zinc/98/61/20/571986120.db2.gz AZHKQURBDNQUAY-SSDOTTSWSA-N 0 0 161.201 0.073 10 0 ACAERN CC(C)N1C[C@H]1S(C)(=O)=O 39103896 571986125 /nfs/dbraw/zinc/98/61/25/571986125.db2.gz BMZUBPSUAFDISZ-ULUSZKPHSA-N 0 0 163.242 0.081 10 0 ACAERN NC(=O)CSCc1ccc(C=O)o1 300852279 571986134 /nfs/dbraw/zinc/98/61/34/571986134.db2.gz SYCNYPRBXCHRCT-UHFFFAOYSA-N 0 0 199.231 0.811 10 0 ACAERN CC[C@@H]1NC(=O)N[C@H](CC)N1 39095321 571986160 /nfs/dbraw/zinc/98/61/60/571986160.db2.gz IGZQWLQHKBAJLZ-OLQVQODUSA-N 0 0 157.217 0.361 10 0 ACAERN CC(C)N1C(=O)C[C@H](O)[C@@H]1C 39103494 571986164 /nfs/dbraw/zinc/98/61/64/571986164.db2.gz DDLKVSLLJJUFCO-BQBZGAKWSA-N 0 0 157.213 0.377 10 0 ACAERN CC(C)[C@]1(C)OC[C@@H](CO)O1 39103699 571986192 /nfs/dbraw/zinc/98/61/92/571986192.db2.gz CFTNVWBZJMPURE-HTQZYQBOSA-N 0 0 160.213 0.766 10 0 ACAERN O=C1C2CCC(CC2)[C@H]1O 196170068 571986224 /nfs/dbraw/zinc/98/62/24/571986224.db2.gz GPMGMGNSYKBJJR-KPGICGJXSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@H]1CC=C[C@@H](O)O1 196165343 571986427 /nfs/dbraw/zinc/98/64/27/571986427.db2.gz YPBMXMQXJGZQJP-WDSKDSINSA-N 0 0 114.144 0.670 10 0 ACAERN CC(C)N1NCC[C@H]1C 39095901 571986279 /nfs/dbraw/zinc/98/62/79/571986279.db2.gz YKCWMZOILWVMJJ-SSDOTTSWSA-N 0 0 128.219 0.994 10 0 ACAERN CC(C)C1COC(CO)OC1 39103686 571986299 /nfs/dbraw/zinc/98/62/99/571986299.db2.gz WZLZFPXNGCLOAM-UHFFFAOYSA-N 0 0 160.213 0.624 10 0 ACAERN COC[C@@H](CO)Nc1ccc(C)cn1 234907773 571986313 /nfs/dbraw/zinc/98/63/13/571986313.db2.gz PVMHYZRNDGURKE-SECBINFHSA-N 0 0 196.250 0.809 10 0 ACAERN CC(C)N1C[C@H](C)S1(=O)=O 39103884 571986340 /nfs/dbraw/zinc/98/63/40/571986340.db2.gz GYLOICRFXFHKIN-LURJTMIESA-N 0 0 163.242 0.429 10 0 ACAERN COc1cccc(C[C@@H](O)[C@@H](C)O)c1 234904088 571986341 /nfs/dbraw/zinc/98/63/41/571986341.db2.gz BHLTVGRJPIZXIP-LDYMZIIASA-N 0 0 196.246 0.979 10 0 ACAERN CC[C@@H]1N=C(N)O[C@@H]1CC 13588707 571986353 /nfs/dbraw/zinc/98/63/53/571986353.db2.gz KYKDCIRQVPPSOP-NTSWFWBYSA-N 0 0 142.202 0.889 10 0 in-vivo ACAERN C[C@@H]1CC=C[C@H](O)O1 196165324 571986358 /nfs/dbraw/zinc/98/63/58/571986358.db2.gz YPBMXMQXJGZQJP-PHDIDXHHSA-N 0 0 114.144 0.670 10 0 ACAERN CC[C@@H](C(N)=O)N1C[C@@H](C)CC1=O 13559072 571986607 /nfs/dbraw/zinc/98/66/07/571986607.db2.gz ALMYNVAKAWHWMS-BQBZGAKWSA-N 0 0 184.239 0.119 10 0 ACAERN O=NN1CCC[C@H]1CO 39094953 571986611 /nfs/dbraw/zinc/98/66/11/571986611.db2.gz QZJDMCADRCEIQL-YFKPBYRVSA-N 0 0 130.147 0.125 10 0 ACAERN CC1(C)C[C@H](CO)[C@@H]1O 196162903 571986656 /nfs/dbraw/zinc/98/66/56/571986656.db2.gz WPGMUNMZLKEUIX-RITPCOANSA-N 0 0 130.187 0.386 10 0 ACAERN Cc1nc(CN[C@@H](C)CF)n(C)n1 689399989 571986634 /nfs/dbraw/zinc/98/66/34/571986634.db2.gz MCCAIPHJTXLOOL-LURJTMIESA-N 0 0 186.234 0.571 10 0 ACAERN [NH3+]CC(=O)[C@H]1CCC[C@H]1C(=O)[O-] 13541468 571986909 /nfs/dbraw/zinc/98/69/09/571986909.db2.gz HLQWRCFXWVIGRH-NTSWFWBYSA-N 0 0 171.196 0.015 10 0 ACAERN CN1CC[C@@H](CCCO)O1 196163615 571986660 /nfs/dbraw/zinc/98/66/60/571986660.db2.gz VLCDNZQFSMYNET-SSDOTTSWSA-N 0 0 145.202 0.395 10 0 ACAERN CCCC[C@@H](O)[C@H]1CNC(=O)C1 114020191 571986664 /nfs/dbraw/zinc/98/66/64/571986664.db2.gz SOBYBHUQBGPCKZ-HTQZYQBOSA-N 0 0 171.240 0.674 10 0 ACAERN CC(=O)NC(NC(C)=O)C(C)(C)C 196162531 571986733 /nfs/dbraw/zinc/98/67/33/571986733.db2.gz UIYJUEJRKAKYFG-UHFFFAOYSA-N 0 0 186.255 0.631 10 0 ACAERN Cc1c(N)c(N)nn1C(C)C 39103279 571986756 /nfs/dbraw/zinc/98/67/56/571986756.db2.gz ZJUPTBMINYAWJP-UHFFFAOYSA-N 0 0 154.217 0.937 10 0 ACAERN CC[C@H]1NC(=S)N(C)C1=O 196165212 571986768 /nfs/dbraw/zinc/98/67/68/571986768.db2.gz DSQWJFSHOLQQHW-SCSAIBSYSA-N 0 0 158.226 0.112 10 0 ACAERN CC[NH+](CC)[C@@H](C)C(=O)NC 41392060 571986823 /nfs/dbraw/zinc/98/68/23/571986823.db2.gz RIIPRKAMEQJYGU-ZETCQYMHSA-N 0 0 158.245 0.463 10 0 ACAERN CC(C)N1C[C@@H](C)S1(=O)=O 39103883 571986854 /nfs/dbraw/zinc/98/68/54/571986854.db2.gz GYLOICRFXFHKIN-ZCFIWIBFSA-N 0 0 163.242 0.429 10 0 ACAERN COc1cccc(C[C@@H](O)[C@H](C)O)c1 234904379 571986896 /nfs/dbraw/zinc/98/68/96/571986896.db2.gz BHLTVGRJPIZXIP-GZMMTYOYSA-N 0 0 196.246 0.979 10 0 ACAERN CCOC[C@@](C)(O)c1cccnc1N 230073034 571986898 /nfs/dbraw/zinc/98/68/98/571986898.db2.gz QEOCISUCGHPKIT-SNVBAGLBSA-N 0 0 196.250 0.908 10 0 ACAERN C[C@@H](O)N=O 114052619 571987494 /nfs/dbraw/zinc/98/74/94/571987494.db2.gz BIEIYDMFILPDDF-UWTATZPHSA-N 0 0 75.067 0.091 10 0 ACAERN CC[NH2+]CCc1cc(C(=O)[O-])ccn1 219438163 571987001 /nfs/dbraw/zinc/98/70/01/571987001.db2.gz CKNUVUWAOKFVRI-UHFFFAOYSA-N 0 0 194.234 0.932 10 0 ACAERN COc1ccccc1C[C@H](O)[C@@H](C)O 234889358 571987046 /nfs/dbraw/zinc/98/70/46/571987046.db2.gz IESCGONJUJBIGO-SCZZXKLOSA-N 0 0 196.246 0.979 10 0 ACAERN CNC1=CC(=O)NC(C)(C)C1 196172573 571987052 /nfs/dbraw/zinc/98/70/52/571987052.db2.gz FHXMSZYJHZUVSY-UHFFFAOYSA-N 0 0 154.213 0.388 10 0 ACAERN CC[C@@H](C(N)=O)N1C(=O)CCC1(C)C 13559027 571987069 /nfs/dbraw/zinc/98/70/69/571987069.db2.gz UNRKOZSFBGOHHO-ZETCQYMHSA-N 0 0 198.266 0.651 10 0 ACAERN Nc1cc(C2CCOCC2)cc(=O)[nH]1 219442562 571987085 /nfs/dbraw/zinc/98/70/85/571987085.db2.gz PWTWWGQIZVDZSE-UHFFFAOYSA-N 0 0 194.234 0.851 10 0 ACAERN C[C@H]([NH2+][C@H]1CCC[C@@]1(C)O)C(=O)[O-] 687695708 571987512 /nfs/dbraw/zinc/98/75/12/571987512.db2.gz DLGRFVSSJPXPHJ-ACLDMZEESA-N 0 0 187.239 0.353 10 0 ACAERN CCOC[C@](C)(O)c1cccnc1N 230073038 571987235 /nfs/dbraw/zinc/98/72/35/571987235.db2.gz QEOCISUCGHPKIT-JTQLQIEISA-N 0 0 196.250 0.908 10 0 ACAERN C[C@H](O)CCCCOC(=O)[C@H](C)O 114048680 571987309 /nfs/dbraw/zinc/98/73/09/571987309.db2.gz QXBRHARWGOBAIH-YUMQZZPRSA-N 0 0 190.239 0.462 10 0 ACAERN CC(=O)[C@@H]([NH3+])CCCCCC(=O)[O-] 13543139 571987311 /nfs/dbraw/zinc/98/73/11/571987311.db2.gz BQXIMOMNVYVSCK-QMMMGPOBSA-N 0 0 187.239 0.938 10 0 ACAERN C[C@H]([NH2+][C@H]1CCC[C@]1(C)O)C(=O)[O-] 687695715 571987316 /nfs/dbraw/zinc/98/73/16/571987316.db2.gz DLGRFVSSJPXPHJ-ZKWXMUAHSA-N 0 0 187.239 0.353 10 0 ACAERN C/C(=C/C[N@@H+]1CC[C@@H](O)C1)C(=O)[O-] 228044983 571987340 /nfs/dbraw/zinc/98/73/40/571987340.db2.gz WIJLRDNUTJJFBD-VKWJFSHESA-N 0 0 185.223 0.084 10 0 ACAERN COc1ccccc1C[C@@H](O)[C@@H](C)O 234890721 571987372 /nfs/dbraw/zinc/98/73/72/571987372.db2.gz IESCGONJUJBIGO-PSASIEDQSA-N 0 0 196.246 0.979 10 0 ACAERN CC[C@@H]1NC(=S)N(C)C1=O 196165220 571987387 /nfs/dbraw/zinc/98/73/87/571987387.db2.gz DSQWJFSHOLQQHW-BYPYZUCNSA-N 0 0 158.226 0.112 10 0 ACAERN C[C@]([NH3+])(Cc1ccccc1O)C(=O)[O-] 13539786 571987392 /nfs/dbraw/zinc/98/73/92/571987392.db2.gz CSSSMAUNNUHSKF-JTQLQIEISA-N 0 0 195.218 0.737 10 0 ACAERN CO[C@@H](O)C1CC1 13539893 571987402 /nfs/dbraw/zinc/98/74/02/571987402.db2.gz FDMWIMCBTYYYKG-RXMQYKEDSA-N 0 0 102.133 0.361 10 0 ACAERN CC[C@H](C)N(C)c1nnc(N)o1 234003620 571987406 /nfs/dbraw/zinc/98/74/06/571987406.db2.gz MDJJVFSFMGSHLF-YFKPBYRVSA-N 0 0 170.216 0.887 10 0 ACAERN CC[C@H](C)C1=NCC(=O)N1 234002379 571987446 /nfs/dbraw/zinc/98/74/46/571987446.db2.gz QOLGPTVWXNEHEP-YFKPBYRVSA-N 0 0 140.186 0.561 10 0 ACAERN C[C@H]1CC=C[C@H](O)O1 196165329 571987477 /nfs/dbraw/zinc/98/74/77/571987477.db2.gz YPBMXMQXJGZQJP-NTSWFWBYSA-N 0 0 114.144 0.670 10 0 ACAERN COC[C@H](C)Oc1cn[nH]c(=O)c1 234890930 571987484 /nfs/dbraw/zinc/98/74/84/571987484.db2.gz PZSFMSGYPZBXBZ-LURJTMIESA-N 0 0 184.195 0.184 10 0 ACAERN NC(=O)c1c2cccccc-2oc1=O 196170191 571987640 /nfs/dbraw/zinc/98/76/40/571987640.db2.gz MWKDCTCLAKLNLH-UHFFFAOYSA-N 0 0 189.170 0.844 10 0 ACAERN COc1cccnc1C(=O)CN(C)C 234897146 571987641 /nfs/dbraw/zinc/98/76/41/571987641.db2.gz CBCNDGYDCNVZBH-UHFFFAOYSA-N 0 0 194.234 0.835 10 0 ACAERN C[C@]1(CO)CO[C@@]2(C)CC[C@@H]1O2 196175646 571987669 /nfs/dbraw/zinc/98/76/69/571987669.db2.gz FERDAZHEQFTLBI-XHNCKOQMSA-N 0 0 172.224 0.910 10 0 ACAERN CC(=O)C(=O)N1CCCC[C@@H]1C 196175863 571987685 /nfs/dbraw/zinc/98/76/85/571987685.db2.gz MPGDAFLFUCKEQK-ZETCQYMHSA-N 0 0 169.224 0.976 10 0 ACAERN COC(=O)COc1ccc(F)c(N)c1 114043838 571988889 /nfs/dbraw/zinc/98/88/89/571988889.db2.gz WTHYBRCGDSPCFE-UHFFFAOYSA-N 0 0 199.181 0.960 10 0 ACAERN CC[C@@H](C(N)=O)N1CCCC1=S 13559092 571987738 /nfs/dbraw/zinc/98/77/38/571987738.db2.gz VGBFRNLWAOMGPM-LURJTMIESA-N 0 0 186.280 0.674 10 0 ACAERN C[C@@H]1CC=C[C@@H](O)O1 196165335 571987775 /nfs/dbraw/zinc/98/77/75/571987775.db2.gz YPBMXMQXJGZQJP-RITPCOANSA-N 0 0 114.144 0.670 10 0 ACAERN COC1(Cn2cnnc2CO)CCC1 234887871 571987804 /nfs/dbraw/zinc/98/78/04/571987804.db2.gz PNJKWZWAUCRUMX-UHFFFAOYSA-N 0 0 197.238 0.340 10 0 ACAERN COc1cccc(C[C@H](O)[C@@H](C)O)c1 234909089 571987834 /nfs/dbraw/zinc/98/78/34/571987834.db2.gz BHLTVGRJPIZXIP-KCJUWKMLSA-N 0 0 196.246 0.979 10 0 ACAERN C[C@@H](O)CCCCOC(=O)[C@@H](C)O 114048675 571987908 /nfs/dbraw/zinc/98/79/08/571987908.db2.gz QXBRHARWGOBAIH-HTQZYQBOSA-N 0 0 190.239 0.462 10 0 ACAERN COc1ccccc1C[C@H](O)[C@H](C)O 234890063 571987950 /nfs/dbraw/zinc/98/79/50/571987950.db2.gz IESCGONJUJBIGO-WPRPVWTQSA-N 0 0 196.246 0.979 10 0 ACAERN CNC(=O)CNCc1c(C)noc1C 37207436 571987964 /nfs/dbraw/zinc/98/79/64/571987964.db2.gz SRFMSYJVZOJSFK-UHFFFAOYSA-N 0 0 197.238 0.127 10 0 ACAERN CN[C@H](Cc1cn(C)nn1)C(F)F 234491949 571988006 /nfs/dbraw/zinc/98/80/06/571988006.db2.gz NHYQARXBCXNMKR-ZCFIWIBFSA-N 0 0 190.197 0.211 10 0 ACAERN C[C@H](O)CCCCOC(=O)[C@@H](C)O 114048676 571988030 /nfs/dbraw/zinc/98/80/30/571988030.db2.gz QXBRHARWGOBAIH-JGVFFNPUSA-N 0 0 190.239 0.462 10 0 ACAERN COC[C@H](C)Oc1cc(=O)[nH]c(C)n1 234887857 571988034 /nfs/dbraw/zinc/98/80/34/571988034.db2.gz MWRLLPXJXVDCPA-LURJTMIESA-N 0 0 198.222 0.904 10 0 ACAERN CC[C@@H](C(N)=O)N1CC[C@@H](C)C1=O 13559034 571988268 /nfs/dbraw/zinc/98/82/68/571988268.db2.gz OIAZOTVOTAYABF-RQJHMYQMSA-N 0 0 184.239 0.119 10 0 ACAERN OC[C@H](O)CNc1ccc(F)cc1 41571287 571988074 /nfs/dbraw/zinc/98/80/74/571988074.db2.gz PYYJZRPOIBMLMN-SECBINFHSA-N 0 0 185.198 0.591 10 0 ACAERN C[C@H](O)C(=O)OCCCC[C@@H](C)O 114048678 571988270 /nfs/dbraw/zinc/98/82/70/571988270.db2.gz QXBRHARWGOBAIH-SFYZADRCSA-N 0 0 190.239 0.462 10 0 ACAERN C/C=C/[C@H](O)CCCO 114048039 571988271 /nfs/dbraw/zinc/98/82/71/571988271.db2.gz IQGFSBFSFVMOSE-XBBYQOBLSA-N 0 0 130.187 0.696 10 0 ACAERN C1=NCNc2nccnc21 13552304 571988126 /nfs/dbraw/zinc/98/81/26/571988126.db2.gz JNENFGZNZZLEOC-UHFFFAOYSA-N 0 0 134.142 0.279 10 0 ACAERN Cc1cnnc(NCCOCCO)c1 235809156 571988229 /nfs/dbraw/zinc/98/82/29/571988229.db2.gz WZTWQDRYTWRSIC-UHFFFAOYSA-N 0 0 197.238 0.206 10 0 ACAERN NC(=S)c1cccc(OCCO)n1 81618676 571988256 /nfs/dbraw/zinc/98/82/56/571988256.db2.gz FAXHQENXLXFIGM-UHFFFAOYSA-N 0 0 198.247 0.087 10 0 ACAERN CN(CCON)C(=O)c1ccccc1 219438553 571988487 /nfs/dbraw/zinc/98/84/87/571988487.db2.gz IHCKKVVCQSNNSX-UHFFFAOYSA-N 0 0 194.234 0.649 10 0 ACAERN Cc1nc(CN[C@H](C)CF)n(C)n1 689399990 571988292 /nfs/dbraw/zinc/98/82/92/571988292.db2.gz MCCAIPHJTXLOOL-ZCFIWIBFSA-N 0 0 186.234 0.571 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCC[C@@]1(C)O)C(=O)[O-] 687695711 571988370 /nfs/dbraw/zinc/98/83/70/571988370.db2.gz DLGRFVSSJPXPHJ-LKEWCRSYSA-N 0 0 187.239 0.353 10 0 ACAERN C[NH2+]C[C@H](C)O[C@@H](C)C(=O)[O-] 300210177 571988386 /nfs/dbraw/zinc/98/83/86/571988386.db2.gz JNTDZJMTYXACTC-WDSKDSINSA-N 0 0 161.201 0.084 10 0 ACAERN C[C@H](O)N=O 114052622 571988635 /nfs/dbraw/zinc/98/86/35/571988635.db2.gz BIEIYDMFILPDDF-REOHCLBHSA-N 0 0 75.067 0.091 10 0 ACAERN Nc1cnc(OCCCCCO)cn1 300856850 571988662 /nfs/dbraw/zinc/98/86/62/571988662.db2.gz IJLRGRGLPMRLJN-UHFFFAOYSA-N 0 0 197.238 0.600 10 0 ACAERN CC(C)[C@@H](O)C[C@@H](CC[NH3+])C(=O)[O-] 300854296 571988762 /nfs/dbraw/zinc/98/87/62/571988762.db2.gz HVNIHYVHGMMXKJ-SFYZADRCSA-N 0 0 189.255 0.443 10 0 ACAERN CSc1[nH]c(=O)nc2[nH]c(=O)[nH]c12 13543093 571988784 /nfs/dbraw/zinc/98/87/84/571988784.db2.gz IQJCVCFWARGFQW-UHFFFAOYSA-N 0 0 198.207 0.486 10 0 ACAERN CC[C@H](CF)[C@H]([NH3+])C(=O)[O-] 196170570 571988850 /nfs/dbraw/zinc/98/88/50/571988850.db2.gz BEWSFSJYMXQEQE-UHNVWZDZSA-N 0 0 149.165 0.394 10 0 ACAERN COC(=N)CCNC(=O)C(F)(F)F 687818294 571988867 /nfs/dbraw/zinc/98/88/67/571988867.db2.gz XODBPVMYDGPJBL-UHFFFAOYSA-N 0 0 198.144 0.679 10 0 ACAERN COC(=O)Cc1ccncc1C(C)=O 34568332 571988918 /nfs/dbraw/zinc/98/89/18/571988918.db2.gz SATGVSYVCQWGBF-UHFFFAOYSA-N 0 0 193.202 1.000 10 0 ACAERN CC[C@@H]1COC(C)(C)CN1N 404122220 571988932 /nfs/dbraw/zinc/98/89/32/571988932.db2.gz YELJCZMFYJSBQI-SSDOTTSWSA-N 0 0 158.245 0.750 10 0 ACAERN CC1(C)CO[C@H](O)C1 196174964 571988941 /nfs/dbraw/zinc/98/89/41/571988941.db2.gz AMCCEHOFRKAUOA-YFKPBYRVSA-N 0 0 116.160 0.751 10 0 ACAERN CC(C)[C@@H](O)C[C@H](CC[NH3+])C(=O)[O-] 300854298 571988965 /nfs/dbraw/zinc/98/89/65/571988965.db2.gz HVNIHYVHGMMXKJ-YUMQZZPRSA-N 0 0 189.255 0.443 10 0 ACAERN CCn1nncc1[C@H](O)[C@](C)(O)CC 300857358 571988995 /nfs/dbraw/zinc/98/89/95/571988995.db2.gz LTOKWLDOOGLHKM-DTWKUNHWSA-N 0 0 199.254 0.492 10 0 ACAERN Cc1nc(CNC(C)(C)[C@H](C)O)no1 235559386 571989464 /nfs/dbraw/zinc/98/94/64/571989464.db2.gz HBOMCOVOKGQQOQ-LURJTMIESA-N 0 0 199.254 0.627 10 0 ACAERN COC(=O)c1ccnc(NC=O)c1 196175412 571989087 /nfs/dbraw/zinc/98/90/87/571989087.db2.gz NRDLPFBUWCLIOG-UHFFFAOYSA-N 0 0 180.163 0.437 10 0 ACAERN C[C@H](C1CC1)N(O)C(N)=O 13762917 571989273 /nfs/dbraw/zinc/98/92/73/571989273.db2.gz ONTFHZFXGFXPJM-SCSAIBSYSA-N 0 0 144.174 0.555 10 0 ACAERN Cc1cnnc(NCCCC(N)=O)c1 235808694 571989372 /nfs/dbraw/zinc/98/93/72/571989372.db2.gz SNLSRPWYTOWAQN-UHFFFAOYSA-N 0 0 194.238 0.462 10 0 ACAERN O=C1C[C@H]2COC(=O)[C@@H]2C1 139916006 571989376 /nfs/dbraw/zinc/98/93/76/571989376.db2.gz CZBRZSXUKXNIET-UJURSFKZSA-N 0 0 140.138 0.139 10 0 ACAERN Cc1cnnc(NCCOC(N)=O)c1 235809065 571989379 /nfs/dbraw/zinc/98/93/79/571989379.db2.gz YVRIIOZSDNFHHS-UHFFFAOYSA-N 0 0 196.210 0.292 10 0 ACAERN CC(=O)O[C@@H]1C=C[C@H](O)CC1 77922709 571989404 /nfs/dbraw/zinc/98/94/04/571989404.db2.gz PTOPFIIYFSHVJP-JGVFFNPUSA-N 0 0 156.181 0.629 10 0 ACAERN Cc1cnnc(NCCCCO)c1 235808826 571989412 /nfs/dbraw/zinc/98/94/12/571989412.db2.gz CFMPMVBWNFCFBT-UHFFFAOYSA-N 0 0 181.239 0.969 10 0 ACAERN O=c1[nH]c2ccc(F)cc2n(O)c1=O 139904520 571989420 /nfs/dbraw/zinc/98/94/20/571989420.db2.gz BOJMDSWBLAKEKU-UHFFFAOYSA-N 0 0 196.137 0.066 10 0 ACAERN C[C@H](CC[NH3+])[P@@](C)(=O)[O-] 13742939 571989452 /nfs/dbraw/zinc/98/94/52/571989452.db2.gz CCFBFTKQKRGULP-RXMQYKEDSA-N 0 0 151.146 0.624 10 0 in-vivo ACAERN NC(=S)n1nccc1C(F)(F)F 139907744 571989583 /nfs/dbraw/zinc/98/95/83/571989583.db2.gz CEIKFFGRFPPIFX-UHFFFAOYSA-N 0 0 195.169 0.994 10 0 ACAERN CC(C)[C@H](O)C[C@H](CC[NH3+])C(=O)[O-] 300854295 571989514 /nfs/dbraw/zinc/98/95/14/571989514.db2.gz HVNIHYVHGMMXKJ-JGVFFNPUSA-N 0 0 189.255 0.443 10 0 ACAERN O=C1CC(OC(F)F)C1 687818303 571989552 /nfs/dbraw/zinc/98/95/52/571989552.db2.gz HXIITOSWDBPTGJ-UHFFFAOYSA-N 0 0 136.097 0.957 10 0 ACAERN Cn1nnc(-c2ccc(CO)cc2)n1 139907353 571989707 /nfs/dbraw/zinc/98/97/07/571989707.db2.gz HUKHPQDHDJJCFK-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN CCSC[C@@H](O)COCCOC 300212719 571989716 /nfs/dbraw/zinc/98/97/16/571989716.db2.gz XRPVACMAGBZZKI-QMMMGPOBSA-N 0 0 194.296 0.763 10 0 ACAERN CCn1cnc2c1NC=NC[C@@H]2O 13807421 571989723 /nfs/dbraw/zinc/98/97/23/571989723.db2.gz RJFJJQASHHXPGH-LURJTMIESA-N 0 0 180.211 0.390 10 0 ACAERN CC(C)[C@H](O)C[C@@H](CC[NH3+])C(=O)[O-] 300854293 571989760 /nfs/dbraw/zinc/98/97/60/571989760.db2.gz HVNIHYVHGMMXKJ-HTQZYQBOSA-N 0 0 189.255 0.443 10 0 ACAERN CCNC(=S)NCc1ccnn1C 13767345 571989773 /nfs/dbraw/zinc/98/97/73/571989773.db2.gz LPNJGXGBMDVCRD-UHFFFAOYSA-N 0 0 198.295 0.404 10 0 ACAERN COc1ccc(N(C)CCCO)nc1 300856504 571989777 /nfs/dbraw/zinc/98/97/77/571989777.db2.gz UINAERLGRAWYCA-UHFFFAOYSA-N 0 0 196.250 0.909 10 0 ACAERN CCn1nncc1[C@H](O)[C@@](C)(O)CC 300857361 571990280 /nfs/dbraw/zinc/99/02/80/571990280.db2.gz LTOKWLDOOGLHKM-IUCAKERBSA-N 0 0 199.254 0.492 10 0 ACAERN Cc1ccc(CN(O)C(N)=O)o1 13762859 571989810 /nfs/dbraw/zinc/98/98/10/571989810.db2.gz HJZQMZFSCGWETN-UHFFFAOYSA-N 0 0 170.168 0.858 10 0 ACAERN C/C=C\[C@@H](O)CCCO 114048034 571989818 /nfs/dbraw/zinc/98/98/18/571989818.db2.gz IQGFSBFSFVMOSE-DQZUBPPWSA-N 0 0 130.187 0.696 10 0 ACAERN C/C=C/[C@@H](O)CCCO 114048036 571989822 /nfs/dbraw/zinc/98/98/22/571989822.db2.gz IQGFSBFSFVMOSE-NUOXCJHRSA-N 0 0 130.187 0.696 10 0 ACAERN Cc1nc(C2=C(CO)OCC2)no1 139938523 571989827 /nfs/dbraw/zinc/98/98/27/571989827.db2.gz DLWCSCUXFXJXTH-UHFFFAOYSA-N 0 0 182.179 0.502 10 0 ACAERN CC(C)Nc1n[nH+][n-]c2ncnc1-2 196175995 571989945 /nfs/dbraw/zinc/98/99/45/571989945.db2.gz LQKIIJDJDAIQJO-UHFFFAOYSA-N 0 0 178.199 0.568 10 0 ACAERN Nc1n[nH]c(C[C@@H]2CC[C@H](CO)C2)n1 206904647 571989977 /nfs/dbraw/zinc/98/99/77/571989977.db2.gz WMJCQISEAWYUEZ-RQJHMYQMSA-N 0 0 196.254 0.338 10 0 ACAERN CC(C)C(=O)C(=O)N1CCCC1 196177434 571990004 /nfs/dbraw/zinc/99/00/04/571990004.db2.gz VUHXQIWCEHYUCM-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN O=c1[n-]oc2c1[C@H]([NH2+]CCO)CCC2 13803361 571990012 /nfs/dbraw/zinc/99/00/12/571990012.db2.gz LFGUXYJZJLFGJI-ZCFIWIBFSA-N 0 0 198.222 0.340 10 0 ACAERN CNC(=S)NCCc1c[nH]cn1 13741785 571990076 /nfs/dbraw/zinc/99/00/76/571990076.db2.gz MRRGISSXOKOWTB-UHFFFAOYSA-N 0 0 184.268 0.046 10 0 ACAERN CC1(C)CO[C@@H](O)C1 196174962 571990932 /nfs/dbraw/zinc/99/09/32/571990932.db2.gz AMCCEHOFRKAUOA-RXMQYKEDSA-N 0 0 116.160 0.751 10 0 ACAERN C[C@H]1C[C@H]([NH+]2CC(CC(=O)[O-])C2)CO1 401822834 571990199 /nfs/dbraw/zinc/99/01/99/571990199.db2.gz KQQMJSYNRQLAGB-CBAPKCEASA-N 0 0 199.250 0.570 10 0 ACAERN Cc1cnc(N)nc1N(C)CCCO 300857654 571990202 /nfs/dbraw/zinc/99/02/02/571990202.db2.gz UQRYEKWLXASHKU-UHFFFAOYSA-N 0 0 196.254 0.186 10 0 ACAERN O=c1ccc2c(CO)nccc2[nH]1 13731294 571990209 /nfs/dbraw/zinc/99/02/09/571990209.db2.gz YZNHLFNNAHHHCT-UHFFFAOYSA-N 0 0 176.175 0.415 10 0 ACAERN COCC[C@H](C)N1C[C@H](O)CC1=O 81736054 571991214 /nfs/dbraw/zinc/99/12/14/571991214.db2.gz SQFUHVONNDIZHY-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN CCn1nncc1[C@@H](O)[C@](C)(O)CC 300857365 571990246 /nfs/dbraw/zinc/99/02/46/571990246.db2.gz LTOKWLDOOGLHKM-RKDXNWHRSA-N 0 0 199.254 0.492 10 0 ACAERN OC/C=C(/Cl)CO 206903388 571990252 /nfs/dbraw/zinc/99/02/52/571990252.db2.gz CEADQIGUKXWOMR-DAFODLJHSA-N 0 0 122.551 0.094 10 0 ACAERN C[C@H](OC[C@@H]1CCC[NH2+]1)C(=O)[O-] 235559830 571990256 /nfs/dbraw/zinc/99/02/56/571990256.db2.gz OLGCVDKGZOGEII-BQBZGAKWSA-N 0 0 173.212 0.228 10 0 ACAERN CCCNc1n[nH+][n-]c2ncnc1-2 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300879689 572001741 /nfs/dbraw/zinc/00/17/41/572001741.db2.gz LGOWGZMXWJLOTG-UHFFFAOYSA-N 0 0 196.250 0.714 10 0 ACAERN CN(C/C=C\C(=O)[O-])CC[NH+](C)C 216744331 572001742 /nfs/dbraw/zinc/00/17/42/572001742.db2.gz PGQJIHFHQPTGOC-PLNGDYQASA-N 0 0 186.255 0.121 10 0 ACAERN CC[C@H]1C(=O)N[C@H]1OC 207099788 572001939 /nfs/dbraw/zinc/00/19/39/572001939.db2.gz USNMGANUCAXOAI-NJGYIYPDSA-N 0 0 129.159 0.115 10 0 ACAERN Cc1ccc(-c2nnnn2C)cc1N 42014884 572001799 /nfs/dbraw/zinc/00/17/99/572001799.db2.gz DWRGYYWFRSUXBD-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC[C@H](O)C(=O)C(F)(F)F 687697530 572001805 /nfs/dbraw/zinc/00/18/05/572001805.db2.gz DDUYYGFYBSACMJ-VKHMYHEASA-N 0 0 156.103 0.889 10 0 ACAERN CCCCOC(=O)[C@@H](N)CCO 33949547 572001855 /nfs/dbraw/zinc/00/18/55/572001855.db2.gz SIOGIFNUZZLGSH-ZETCQYMHSA-N 0 0 175.228 0.039 10 0 ACAERN Cc1cccc(-c2nnnn2C)c1N 42014882 572001872 /nfs/dbraw/zinc/00/18/72/572001872.db2.gz YDEYDQQJXBCKQE-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COCCCCC1(O)COC1 686323740 572002043 /nfs/dbraw/zinc/00/20/43/572002043.db2.gz WDSXZUACNHWCDY-UHFFFAOYSA-N 0 0 160.213 0.564 10 0 ACAERN CC(=O)C[C@@H](C)c1nnnn1C 687913551 572002054 /nfs/dbraw/zinc/00/20/54/572002054.db2.gz QJYBJCPKIMZELY-RXMQYKEDSA-N 0 0 168.200 0.293 10 0 ACAERN CCCOC[C@]([NH3+])(C(=O)[O-])C1CC1 68943895 572002129 /nfs/dbraw/zinc/00/21/29/572002129.db2.gz CDVKLOMRGBLKIP-SECBINFHSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@H]1C[C@](O)(c2nccn2C)CO1 401917307 572002130 /nfs/dbraw/zinc/00/21/30/572002130.db2.gz XYIWXKFRHZOTRH-IONNQARKSA-N 0 0 182.223 0.417 10 0 ACAERN CC(=O)NCc1cnsc1 149390239 572002021 /nfs/dbraw/zinc/00/20/21/572002021.db2.gz MDTGEEKNGHQVAM-UHFFFAOYSA-N 0 0 156.210 0.779 10 0 ACAERN O=C(CC1CC1)N1CC(F)(CO)C1 388259015 572002024 /nfs/dbraw/zinc/00/20/24/572002024.db2.gz ARMSLQSFUVLRLH-UHFFFAOYSA-N 0 0 187.214 0.329 10 0 ACAERN [NH3+][C@](COCC1CC1)(C(=O)[O-])C1CC1 68943633 572002302 /nfs/dbraw/zinc/00/23/02/572002302.db2.gz XBHRCMNEDDHSKK-JTQLQIEISA-N 0 0 199.250 0.605 10 0 ACAERN C[C@H](O[C@@H]1CCC[C@H]1C[NH3+])C(=O)[O-] 300221772 572002350 /nfs/dbraw/zinc/00/23/50/572002350.db2.gz UCEXZJXFQDLJBE-BIIVOSGPSA-N 0 0 187.239 0.604 10 0 ACAERN CCCOC[C@@]([NH3+])(C(=O)[O-])C1CC1 68943896 572002363 /nfs/dbraw/zinc/00/23/63/572002363.db2.gz CDVKLOMRGBLKIP-VIFPVBQESA-N 0 0 187.239 0.605 10 0 ACAERN CC[C@](NC(C)=O)(OC)C(=O)OC 165176079 572002366 /nfs/dbraw/zinc/00/23/66/572002366.db2.gz OLBNNZKLHUNGKQ-QMMMGPOBSA-N 0 0 189.211 0.048 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H]1OC 207099875 572002394 /nfs/dbraw/zinc/00/23/94/572002394.db2.gz USNMGANUCAXOAI-INEUFUBQSA-N 0 0 129.159 0.115 10 0 ACAERN Cc1cccc(N)c1-c1nnnn1C 42014885 572002471 /nfs/dbraw/zinc/00/24/71/572002471.db2.gz VKSYMUOHICWPSN-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COC(=O)C(=O)NCC1(C)CC1 234505744 572002487 /nfs/dbraw/zinc/00/24/87/572002487.db2.gz ZXAJMDJHENFNJO-UHFFFAOYSA-N 0 0 171.196 0.076 10 0 ACAERN COC(=O)C(=O)NCC1(C)CCC1 234505799 572002709 /nfs/dbraw/zinc/00/27/09/572002709.db2.gz 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CC(C)OC[C@@]([NH3+])(C(=O)[O-])C1CC1 68943524 572003049 /nfs/dbraw/zinc/00/30/49/572003049.db2.gz WESDPMAOHLBXQV-VIFPVBQESA-N 0 0 187.239 0.604 10 0 ACAERN COC(=O)[C@H](OC)N1CCCC1 33966114 572002972 /nfs/dbraw/zinc/00/29/72/572002972.db2.gz GLMBUNMSMKUDLO-ZETCQYMHSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H]1C[C@@](O)(c2nccn2C)CO1 401917305 572002980 /nfs/dbraw/zinc/00/29/80/572002980.db2.gz XYIWXKFRHZOTRH-APPZFPTMSA-N 0 0 182.223 0.417 10 0 ACAERN CN1CC[C@]2(O)c3ccccc3N[C@H]12 14416824 572003050 /nfs/dbraw/zinc/00/30/50/572003050.db2.gz CBQYNPHHHJTCJS-MNOVXSKESA-N 0 0 190.246 0.961 10 0 endogenous,in-man ACAERN CCOC[C@]([NH3+])(C(=O)[O-])C1CC1 68943815 572003051 /nfs/dbraw/zinc/00/30/51/572003051.db2.gz FRBPBLDFWKGTOT-MRVPVSSYSA-N 0 0 173.212 0.215 10 0 ACAERN CCN(CC)C(=O)C(=O)OC 34184548 572003020 /nfs/dbraw/zinc/00/30/20/572003020.db2.gz LLETVLBQWAVWAY-UHFFFAOYSA-N 0 0 159.185 0.028 10 0 ACAERN CCn1nncc1OCC(C)(C)CO 300879396 572003039 /nfs/dbraw/zinc/00/30/39/572003039.db2.gz 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/nfs/dbraw/zinc/00/34/07/572003407.db2.gz BLKKZUCICRKPSK-SECBINFHSA-N 0 0 187.239 0.303 10 0 ACAERN CN[C@@](COC)(C(=O)OC)C1CC1 68943773 572003454 /nfs/dbraw/zinc/00/34/54/572003454.db2.gz MEYFXSGXVSPQQB-SECBINFHSA-N 0 0 187.239 0.174 10 0 ACAERN CCCC[C@@H](O)CS(C)(=O)=O 34514953 572003566 /nfs/dbraw/zinc/00/35/66/572003566.db2.gz ZERGBLIJCDIYQU-SSDOTTSWSA-N 0 0 180.269 0.582 10 0 ACAERN Cc1ncc2c(c1O)CO[C@H]2O 14455233 572003602 /nfs/dbraw/zinc/00/36/02/572003602.db2.gz CLRRQRJSCPQEHO-MRVPVSSYSA-N 0 0 167.164 0.617 10 0 ACAERN C/C=C/CN(C)CC(=O)OC 34617782 572003630 /nfs/dbraw/zinc/00/36/30/572003630.db2.gz JWFYXBMWCZQXMU-SNAWJCMRSA-N 0 0 157.213 0.667 10 0 ACAERN C/C(=C\CO)[C@@H]1C[C@@H](O)C(C)(C)O1 14447943 572003651 /nfs/dbraw/zinc/00/36/51/572003651.db2.gz IHHQHUMLWMNJGX-UFVYQPJESA-N 0 0 186.251 0.853 10 0 ACAERN Cc1ccc(O)c2c1C(=O)[C@@](C)(O)O2 14447782 572003654 /nfs/dbraw/zinc/00/36/54/572003654.db2.gz DCRGULRFFRBGTR-JTQLQIEISA-N 0 0 194.186 0.984 10 0 ACAERN 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234371008 572013404 /nfs/dbraw/zinc/01/34/04/572013404.db2.gz YCXDGMZNNVKNPN-SSDOTTSWSA-N 0 0 197.238 0.129 10 0 ACAERN CCCC[C@](O)(CC)C(N)=O 68989377 572013409 /nfs/dbraw/zinc/01/34/09/572013409.db2.gz AZVPDOZHDDMEPH-MRVPVSSYSA-N 0 0 159.229 0.803 10 0 ACAERN COC[C@H](C)C(=O)CN1CCC1 687698339 572013448 /nfs/dbraw/zinc/01/34/48/572013448.db2.gz AOUZIUIQQDFXJF-QMMMGPOBSA-N 0 0 171.240 0.544 10 0 ACAERN CN1CCO[C@@H](c2nc(O)c[nH]2)C1 234370995 572013449 /nfs/dbraw/zinc/01/34/49/572013449.db2.gz MCUSJGQITFVBLU-ZCFIWIBFSA-N 0 0 183.211 0.118 10 0 ACAERN CCCC(=O)C[S@@](=O)CCOC 81917715 572013457 /nfs/dbraw/zinc/01/34/57/572013457.db2.gz UYUIEOPBSKYKKP-GFCCVEGCSA-N 0 0 192.280 0.751 10 0 ACAERN COC[C@@H](C)C(=O)c1cn[nH]n1 687698398 572013459 /nfs/dbraw/zinc/01/34/59/572013459.db2.gz OANTZGRYGABLBI-RXMQYKEDSA-N 0 0 169.184 0.270 10 0 ACAERN CCCS(=O)(=O)C[C@@H]([NH3+])C1CC1 81961499 572013466 /nfs/dbraw/zinc/01/34/66/572013466.db2.gz IYRUGOAJILPFBE-MRVPVSSYSA-N 0 0 191.296 0.549 10 0 ACAERN 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572024024 /nfs/dbraw/zinc/02/40/24/572024024.db2.gz IYAKUGCZKPFZDJ-VIFPVBQESA-N 0 0 195.266 0.991 10 0 ACAERN CCn1nccc1[C@](C)(O)COC 69022740 572024089 /nfs/dbraw/zinc/02/40/89/572024089.db2.gz ROSJTFKTIIFAQO-SECBINFHSA-N 0 0 184.239 0.757 10 0 ACAERN CCN(CCOC)C(N)=S 42494098 572024251 /nfs/dbraw/zinc/02/42/51/572024251.db2.gz BQUQDAPBALAJSS-UHFFFAOYSA-N 0 0 162.258 0.198 10 0 ACAERN C/C=C\C=C\C(=O)N1CC[NH2+]CC1 82390104 572024265 /nfs/dbraw/zinc/02/42/65/572024265.db2.gz RIPIKHPMWFKJCN-AWYLAFAOSA-N 0 0 180.251 0.551 10 0 ACAERN CCCOCCC(=O)Nc1ncc[nH]1 82457652 572024275 /nfs/dbraw/zinc/02/42/75/572024275.db2.gz JHZCIGNVXDOZGL-UHFFFAOYSA-N 0 0 197.238 0.587 10 0 ACAERN C[C@H](CO)C[NH2+]Cc1nccn1C 82395028 572024321 /nfs/dbraw/zinc/02/43/21/572024321.db2.gz CXSOUSQSRDFPIX-QMMMGPOBSA-N 0 0 183.255 0.138 10 0 ACAERN O=C([O-])CCC[NH2+]Cc1ccno1 35415534 572024342 /nfs/dbraw/zinc/02/43/42/572024342.db2.gz NMDFLPDCNMPYDG-UHFFFAOYSA-N 0 0 184.195 0.629 10 0 ACAERN O=C([O-])CC[N@H+](C1CC1)[C@@H]1CCOC1 82456102 572024420 /nfs/dbraw/zinc/02/44/20/572024420.db2.gz JUVJCDOWOJPIPZ-SECBINFHSA-N 0 0 199.250 0.714 10 0 ACAERN C[C@H]1C[NH2+]C[C@H](CC(=O)[O-])N1C1CC1 219676819 572024424 /nfs/dbraw/zinc/02/44/24/572024424.db2.gz INVDPGHHMBSCCQ-CBAPKCEASA-N 0 0 198.266 0.286 10 0 ACAERN NC(=S)C[NH+]1CCN(C2CC2)CC1 42490353 572024479 /nfs/dbraw/zinc/02/44/79/572024479.db2.gz WWJJGGSUDVUPQX-UHFFFAOYSA-N 0 0 199.323 0.053 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1CCOC1 82456110 572024649 /nfs/dbraw/zinc/02/46/49/572024649.db2.gz NMYRRBWBYOKRAJ-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN CCCOC[C@@H](O)[C@H]1CCOC1 82456651 572024820 /nfs/dbraw/zinc/02/48/20/572024820.db2.gz DRLZWQAJUPUOCL-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN O=C([O-])C[C@@H]1CN(C2CC2)CCC[NH2+]1 219680377 572024821 /nfs/dbraw/zinc/02/48/21/572024821.db2.gz LLQDTTKUSPZNQN-MRVPVSSYSA-N 0 0 198.266 0.287 10 0 ACAERN Cc1[nH]cc(C=O)c1S(C)(=O)=O 75484215 572024882 /nfs/dbraw/zinc/02/48/82/572024882.db2.gz QBKNMAOMEPQXEK-UHFFFAOYSA-N 0 0 187.220 0.539 10 0 ACAERN C[C@H](CO)C[NH2+]Cc1cncnc1 82394473 572024929 /nfs/dbraw/zinc/02/49/29/572024929.db2.gz YZXGOYGDEGUDMQ-QMMMGPOBSA-N 0 0 181.239 0.195 10 0 ACAERN CC(=O)NCCS[C@@H](C)[C@H](C)O 235582091 572026105 /nfs/dbraw/zinc/02/61/05/572026105.db2.gz UEDCKMAGHOXISN-BQBZGAKWSA-N 0 0 191.296 0.625 10 0 ACAERN CCCC1C(=O)N=C(C[NH2+]C)NC1=O 82458888 572025027 /nfs/dbraw/zinc/02/50/27/572025027.db2.gz NRLMMTUZJSMLBV-UHFFFAOYSA-N 0 0 197.238 0.147 10 0 ACAERN CCCOC[C@H](O)[C@@H]1CCOC1 82456648 572025067 /nfs/dbraw/zinc/02/50/67/572025067.db2.gz DRLZWQAJUPUOCL-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN CC[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCOC1 82456111 572025098 /nfs/dbraw/zinc/02/50/98/572025098.db2.gz NMYRRBWBYOKRAJ-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN CCn1nncc1C(=O)CNC1CC1 300892237 572025108 /nfs/dbraw/zinc/02/51/08/572025108.db2.gz PWRRDRRGHWOPAL-UHFFFAOYSA-N 0 0 194.238 0.233 10 0 ACAERN COc1ccc([C@H](NN)C2CC2)nn1 235008199 572025164 /nfs/dbraw/zinc/02/51/64/572025164.db2.gz CUWAMMWVDSHWBH-SECBINFHSA-N 0 0 194.238 0.400 10 0 ACAERN C[C@@H](CO)C[NH2+]Cc1cncnc1 82394475 572025166 /nfs/dbraw/zinc/02/51/66/572025166.db2.gz YZXGOYGDEGUDMQ-MRVPVSSYSA-N 0 0 181.239 0.195 10 0 ACAERN COC[C@@](C)([NH3+])c1ccc(C(=O)[O-])o1 687775135 572025184 /nfs/dbraw/zinc/02/51/84/572025184.db2.gz NNTRFQRPJPJQOK-SECBINFHSA-N 0 0 199.206 0.798 10 0 ACAERN CC[NH2+]C(C)(C)C(=O)[N-]OCC 82382963 572025186 /nfs/dbraw/zinc/02/51/86/572025186.db2.gz WCYGUIQBFBDSPR-UHFFFAOYSA-N 0 0 174.244 0.442 10 0 ACAERN Cc1noc(C[NH2+]CCCC(=O)[O-])n1 35415531 572025204 /nfs/dbraw/zinc/02/52/04/572025204.db2.gz JGVBWMQCPMWFCL-UHFFFAOYSA-N 0 0 199.210 0.332 10 0 ACAERN C[C@H](CO)C[NH2+]Cc1ccoc1 82394461 572025223 /nfs/dbraw/zinc/02/52/23/572025223.db2.gz XOEYCFBKDUDEKS-QMMMGPOBSA-N 0 0 169.224 0.998 10 0 ACAERN CC(=O)CNCl 33605983 572025264 /nfs/dbraw/zinc/02/52/64/572025264.db2.gz ZKOVFYBOFORKOK-UHFFFAOYSA-N 0 0 107.540 0.319 10 0 ACAERN CCn1nncc1[C@@](C)(O)[C@H](C)OC 300893410 572025311 /nfs/dbraw/zinc/02/53/11/572025311.db2.gz QANNMXHIKDGXCQ-CBAPKCEASA-N 0 0 199.254 0.540 10 0 ACAERN CO[C@@H](C)Cc1ncc(C)c(CO)n1 300893168 572025333 /nfs/dbraw/zinc/02/53/33/572025333.db2.gz HVPZNJAKXNMQMT-QMMMGPOBSA-N 0 0 196.250 0.855 10 0 ACAERN CC[NH2+]Cc1nccn1[C@@H](C)C(N)=O 82382980 572025379 /nfs/dbraw/zinc/02/53/79/572025379.db2.gz RQTTZPMCNRPTOZ-ZETCQYMHSA-N 0 0 196.254 0.039 10 0 ACAERN COc1ccc([C@@H](NN)C2CC2)nn1 234997324 572025387 /nfs/dbraw/zinc/02/53/87/572025387.db2.gz CUWAMMWVDSHWBH-VIFPVBQESA-N 0 0 194.238 0.400 10 0 ACAERN COc1cccc(N(C)C[C@@H](C)O)n1 82458569 572025406 /nfs/dbraw/zinc/02/54/06/572025406.db2.gz DSCKKVPZCGDKOF-MRVPVSSYSA-N 0 0 196.250 0.907 10 0 ACAERN CCN(CCO)c1cccc(OC)n1 82458564 572025442 /nfs/dbraw/zinc/02/54/42/572025442.db2.gz KAABIROEOLSNGB-UHFFFAOYSA-N 0 0 196.250 0.909 10 0 ACAERN COCC[C@@H](CO)N[C@@H](C)C(F)F 300893361 572025483 /nfs/dbraw/zinc/02/54/83/572025483.db2.gz PZGVEQJFEJKCSK-BQBZGAKWSA-N 0 0 197.225 0.627 10 0 ACAERN CCCOC[C@H](O)[C@H]1CCOC1 82456650 572025491 /nfs/dbraw/zinc/02/54/91/572025491.db2.gz DRLZWQAJUPUOCL-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN COCc1noc(C[C@@H](C)O)n1 82430607 572026121 /nfs/dbraw/zinc/02/61/21/572026121.db2.gz VXHRTQUSSVZDOA-RXMQYKEDSA-N 0 0 172.184 0.139 10 0 ACAERN COc1cccc(NCCC(N)=O)n1 82458249 572025575 /nfs/dbraw/zinc/02/55/75/572025575.db2.gz JLWZEVZUZPLDKE-UHFFFAOYSA-N 0 0 195.222 0.378 10 0 ACAERN O=C([O-])CCC[NH2+]CCn1ccnc1 35415532 572025580 /nfs/dbraw/zinc/02/55/80/572025580.db2.gz NCWYPESTKXPGTE-UHFFFAOYSA-N 0 0 197.238 0.338 10 0 ACAERN CC[C@@H]([NH3+])C(=O)Cc1ccncc1 82397818 572025581 /nfs/dbraw/zinc/02/55/81/572025581.db2.gz AUBIZFBCANEGOI-SECBINFHSA-N 0 0 178.235 0.931 10 0 ACAERN OCC1=CCSC1 60051130 572025586 /nfs/dbraw/zinc/02/55/86/572025586.db2.gz CHDDJMHUAOGETO-UHFFFAOYSA-N 0 0 116.185 0.652 10 0 ACAERN CC[C@H](C(N)=O)n1ccnc1C[NH2+]C 82382979 572025594 /nfs/dbraw/zinc/02/55/94/572025594.db2.gz ZVTSLPNMIVYGDU-SSDOTTSWSA-N 0 0 196.254 0.039 10 0 ACAERN C/C=C\C=C/C(=O)N1CC[NH2+]CC1 82390102 572025600 /nfs/dbraw/zinc/02/56/00/572025600.db2.gz RIPIKHPMWFKJCN-LDIADDGTSA-N 0 0 180.251 0.551 10 0 ACAERN C[C@@H](CO)C[NH2+]Cc1nccn1C 82395030 572025617 /nfs/dbraw/zinc/02/56/17/572025617.db2.gz CXSOUSQSRDFPIX-MRVPVSSYSA-N 0 0 183.255 0.138 10 0 ACAERN COCC[C@@H](CO)N[C@H](C)C(F)F 300893366 572025625 /nfs/dbraw/zinc/02/56/25/572025625.db2.gz PZGVEQJFEJKCSK-RQJHMYQMSA-N 0 0 197.225 0.627 10 0 ACAERN CCn1nccc1C(=O)COC 69024191 572025637 /nfs/dbraw/zinc/02/56/37/572025637.db2.gz GHZJXGKWMYZYRE-UHFFFAOYSA-N 0 0 168.196 0.732 10 0 ACAERN COCCONC[C@H](O)C(C)C 300892218 572025666 /nfs/dbraw/zinc/02/56/66/572025666.db2.gz ORGNMADZNSFUJI-QMMMGPOBSA-N 0 0 177.244 0.171 10 0 ACAERN C/C=C\C[S@@](=O)CCOC 393468688 572025708 /nfs/dbraw/zinc/02/57/08/572025708.db2.gz ASLYCAGJYXUUDM-UMBAGQNISA-N 0 0 162.254 0.958 10 0 ACAERN COC(C)(C)[C@@H](O)Cn1ccc(C)n1 300894073 572025754 /nfs/dbraw/zinc/02/57/54/572025754.db2.gz BQKHFQZXLRFPBG-VIFPVBQESA-N 0 0 198.266 0.977 10 0 ACAERN COCCNc1cc(C=O)c[nH]1 75492310 572025764 /nfs/dbraw/zinc/02/57/64/572025764.db2.gz KOCFXYRCDOJPOH-UHFFFAOYSA-N 0 0 168.196 0.886 10 0 ACAERN COC[C@H]1CC[C@@H]1NC(=O)NOC 393469409 572025822 /nfs/dbraw/zinc/02/58/22/572025822.db2.gz FDMPTBJEYOYGQZ-RQJHMYQMSA-N 0 0 188.227 0.272 10 0 ACAERN CC(F)(F)CC(=O)N[C@@H]1C[C@H]1CO 393468423 572026080 /nfs/dbraw/zinc/02/60/80/572026080.db2.gz OYFXNQVYKVKPIG-NTSWFWBYSA-N 0 0 193.193 0.529 10 0 ACAERN COC(C)(C)[C@H](O)Cn1ccc(C)n1 300894069 572025925 /nfs/dbraw/zinc/02/59/25/572025925.db2.gz BQKHFQZXLRFPBG-SECBINFHSA-N 0 0 198.266 0.977 10 0 ACAERN CC(C)COC(=O)c1c[nH]c(=O)[nH]1 33610855 572025960 /nfs/dbraw/zinc/02/59/60/572025960.db2.gz HMMXWWBZHZHPNU-UHFFFAOYSA-N 0 0 184.195 0.516 10 0 ACAERN CCCOC(=O)c1c[nH]c(=O)cn1 82425258 572025997 /nfs/dbraw/zinc/02/59/97/572025997.db2.gz HMULCRSNONDRAW-UHFFFAOYSA-N 0 0 182.179 0.337 10 0 ACAERN CO[C@H](C)Cc1ncc(C)c(CO)n1 300893165 572026022 /nfs/dbraw/zinc/02/60/22/572026022.db2.gz HVPZNJAKXNMQMT-MRVPVSSYSA-N 0 0 196.250 0.855 10 0 ACAERN COCC[C@H](CO)N[C@@H](C)C(F)F 300893363 572026133 /nfs/dbraw/zinc/02/61/33/572026133.db2.gz PZGVEQJFEJKCSK-NKWVEPMBSA-N 0 0 197.225 0.627 10 0 ACAERN COCc1noc(C[C@H](C)O)n1 82430606 572026182 /nfs/dbraw/zinc/02/61/82/572026182.db2.gz VXHRTQUSSVZDOA-YFKPBYRVSA-N 0 0 172.184 0.139 10 0 ACAERN COCC[C@H](CO)N[C@H](C)C(F)F 300893364 572026183 /nfs/dbraw/zinc/02/61/83/572026183.db2.gz PZGVEQJFEJKCSK-RNFRBKRXSA-N 0 0 197.225 0.627 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)c1nnc(CN)o1 235582517 572026208 /nfs/dbraw/zinc/02/62/08/572026208.db2.gz GFQFJBSJEOEXTP-NKWVEPMBSA-N 0 0 196.254 0.621 10 0 ACAERN CCc1nc(CCOC)[nH]c(=O)c1C 82442217 572026348 /nfs/dbraw/zinc/02/63/48/572026348.db2.gz LRMRQHJIYJPIID-UHFFFAOYSA-N 0 0 196.250 0.830 10 0 ACAERN CCCNC(=O)NC[C@](C)(O)CC 82432578 572026369 /nfs/dbraw/zinc/02/63/69/572026369.db2.gz WIIZWEKLUKQLND-SECBINFHSA-N 0 0 188.271 0.857 10 0 ACAERN CC(=O)C[C@H]1O[C@H](C)CC[C@@H]1O 14958748 572026418 /nfs/dbraw/zinc/02/64/18/572026418.db2.gz GDXDHEIQIIZPSF-HRDYMLBCSA-N 0 0 172.224 0.894 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@H+](C)[C@@H](C)COC 42518662 572026447 /nfs/dbraw/zinc/02/64/47/572026447.db2.gz OTUWVAPDZAHTCS-YUMQZZPRSA-N 0 0 189.255 0.816 10 0 ACAERN CC[C@H](O)[C@@H](O)CCOC 687775382 572026521 /nfs/dbraw/zinc/02/65/21/572026521.db2.gz WOVPBJWTFPTVNY-BQBZGAKWSA-N 0 0 148.202 0.155 10 0 ACAERN CC(=O)c1c(N(C)C)cc(N)n1C 75560088 572026629 /nfs/dbraw/zinc/02/66/29/572026629.db2.gz UNBBCIDNMGIZTA-UHFFFAOYSA-N 0 0 181.239 0.876 10 0 ACAERN COCC[C@](C)(O)c1nccn1C 69027915 572026797 /nfs/dbraw/zinc/02/67/97/572026797.db2.gz XMOOJSYMFINFKG-VIFPVBQESA-N 0 0 184.239 0.664 10 0 ACAERN CCOCCCNCc1nc(C)no1 82435579 572026817 /nfs/dbraw/zinc/02/68/17/572026817.db2.gz QLSAJWSNDFQXNQ-UHFFFAOYSA-N 0 0 199.254 0.894 10 0 ACAERN 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XAEWDEVTUPMFIZ-LBPRGKRZSA-N 0 0 192.280 0.954 10 0 ACAERN CC[S@@](=O)COC 526871229 572030987 /nfs/dbraw/zinc/03/09/87/572030987.db2.gz NRNYPQXLMSLNAR-SSDOTTSWSA-N 0 0 122.189 0.359 10 0 ACAERN C[C@@H](O)c1cccc(OCC(N)=O)c1 35627874 572031029 /nfs/dbraw/zinc/03/10/29/572031029.db2.gz HWYFPTPOSIXVFR-SSDOTTSWSA-N 0 0 195.218 0.604 10 0 ACAERN CC[S@](=O)CCCC(N)=O 526872000 572031032 /nfs/dbraw/zinc/03/10/32/572031032.db2.gz SPSUECTWFPHDMQ-JTQLQIEISA-N 0 0 163.242 0.021 10 0 ACAERN C[C@H](O)c1ccc(OCC(N)=O)cc1 35626403 572031037 /nfs/dbraw/zinc/03/10/37/572031037.db2.gz JGYMXWJQEUHPQE-ZETCQYMHSA-N 0 0 195.218 0.604 10 0 ACAERN CC(C)C[S@@](=O)CCC(N)=O 526869949 572031038 /nfs/dbraw/zinc/03/10/38/572031038.db2.gz AUCOHGZCNUXLFH-NSHDSACASA-N 0 0 177.269 0.267 10 0 ACAERN CN1CC[N@@H+](C2CC2)C[C@H](C(=O)[O-])C1 219686135 572031074 /nfs/dbraw/zinc/03/10/74/572031074.db2.gz MCIUIDZREJPICF-MRVPVSSYSA-N 0 0 198.266 0.097 10 0 ACAERN CCCOC(=O)C[S@](C)=O 526871977 572031078 /nfs/dbraw/zinc/03/10/78/572031078.db2.gz SAIGMOAHHSIHMA-JTQLQIEISA-N 0 0 164.226 0.318 10 0 ACAERN COC[S@@](=O)CC(C)C 526871868 572031082 /nfs/dbraw/zinc/03/10/82/572031082.db2.gz UUOBYFYJQMIBJB-VIFPVBQESA-N 0 0 150.243 0.995 10 0 ACAERN CC[C@@H](C(N)=O)[S@](=O)CC(C)C 526872149 572031102 /nfs/dbraw/zinc/03/11/02/572031102.db2.gz VVAVDUJBGUMYGQ-JVXZTZIISA-N 0 0 191.296 0.655 10 0 ACAERN CC[C@@H](C(N)=O)[S@](=O)CC 526870535 572031122 /nfs/dbraw/zinc/03/11/22/572031122.db2.gz GOTLEUGIDMWMQZ-XUOSJQGZSA-N 0 0 163.242 0.019 10 0 ACAERN CC[C@H](CO)Nc1cc(C)cnn1 234027993 572031136 /nfs/dbraw/zinc/03/11/36/572031136.db2.gz FCSOXLCLHPPABN-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN CCCOC(=O)C[S@@](=O)COC 526871806 572031149 /nfs/dbraw/zinc/03/11/49/572031149.db2.gz FJVSZSRUHNUULS-GFCCVEGCSA-N 0 0 194.252 0.292 10 0 ACAERN CC(C)C[S@@](=O)CCCO 526870203 572031394 /nfs/dbraw/zinc/03/13/94/572031394.db2.gz GEWGSGIUKLZTGG-JTQLQIEISA-N 0 0 164.270 0.774 10 0 ACAERN CC[C@H](C(N)=O)[S@](=O)C(C)C 526869555 572031172 /nfs/dbraw/zinc/03/11/72/572031172.db2.gz PFZKFCAUEOUQMY-KSBSHMNSSA-N 0 0 177.269 0.407 10 0 ACAERN CC(C)OC(=O)C[S@](=O)CCF 526846258 572031188 /nfs/dbraw/zinc/03/11/88/572031188.db2.gz LEUPAQVNPOBNHV-GFCCVEGCSA-N 0 0 196.243 0.656 10 0 ACAERN C[C@@H]1CN(C)c2cc(C(=O)[O-])[nH]c2N1 75598651 572031205 /nfs/dbraw/zinc/03/12/05/572031205.db2.gz LSJKDWFVOAGOIT-RXMQYKEDSA-N 0 0 195.222 0.963 10 0 ACAERN CC[S@@](=O)CCC[NH+](C)C 526870185 572031212 /nfs/dbraw/zinc/03/12/12/572031212.db2.gz BGKHKMPRQYSKHD-SNVBAGLBSA-N 0 0 163.286 0.707 10 0 ACAERN CC(C)[S@@](=O)CCC(N)=O 526869812 572031235 /nfs/dbraw/zinc/03/12/35/572031235.db2.gz XJSVJAXLRVVLMN-JTQLQIEISA-N 0 0 163.242 0.019 10 0 ACAERN CC[C@H](C(=O)OC)[S@](=O)CC 526872420 572031239 /nfs/dbraw/zinc/03/12/39/572031239.db2.gz XDMCWGSVOPUDCG-KSBSHMNSSA-N 0 0 178.253 0.707 10 0 ACAERN CCCC[S@](=O)CCC(N)=O 526868673 572031262 /nfs/dbraw/zinc/03/12/62/572031262.db2.gz UUYPIYQOXUVUPU-NSHDSACASA-N 0 0 177.269 0.411 10 0 ACAERN Cc1csc(=O)n1CCCCO 35649899 572031285 /nfs/dbraw/zinc/03/12/85/572031285.db2.gz HXHXZIIMMYVGKQ-UHFFFAOYSA-N 0 0 187.264 0.991 10 0 ACAERN CC(C)CCOC(=O)C[S@@](C)=O 526872409 572031287 /nfs/dbraw/zinc/03/12/87/572031287.db2.gz XAEWDEVTUPMFIZ-GFCCVEGCSA-N 0 0 192.280 0.954 10 0 ACAERN CC[C@@H](C(=O)OC)[S@@](=O)CC 526872419 572031303 /nfs/dbraw/zinc/03/13/03/572031303.db2.gz XDMCWGSVOPUDCG-KGFZYKRKSA-N 0 0 178.253 0.707 10 0 ACAERN CC(C)COC(=O)C[S@@](C)=O 526871602 572031323 /nfs/dbraw/zinc/03/13/23/572031323.db2.gz PZJAYEXHJOYUGA-LLVKDONJSA-N 0 0 178.253 0.564 10 0 ACAERN CC(=O)O[C@H]1[C@@H](O)C=CO[C@H]1C 15044879 572031330 /nfs/dbraw/zinc/03/13/30/572031330.db2.gz WQLQWSJORYKCDN-APQOSEDMSA-N 0 0 172.180 0.211 10 0 ACAERN CC(=O)CC(=O)N[C@H](C)[C@@H]1CCCO1 35735005 572031357 /nfs/dbraw/zinc/03/13/57/572031357.db2.gz JEEBBYIWUJEQNY-BDAKNGLRSA-N 0 0 199.250 0.649 10 0 ACAERN CC[C@@H](C)NC(=O)C[S@](C)=O 526870342 572031365 /nfs/dbraw/zinc/03/13/65/572031365.db2.gz FBWRRPIMSTZLDV-KBUNVGBDSA-N 0 0 177.269 0.280 10 0 ACAERN CC(C)COC(=O)[C@H](C)[S@@](C)=O 526870725 572031368 /nfs/dbraw/zinc/03/13/68/572031368.db2.gz INMILFNVFMHLCY-JVXZTZIISA-N 0 0 192.280 0.953 10 0 ACAERN CCCOC(=O)C[S@@](C)=O 526871979 572031374 /nfs/dbraw/zinc/03/13/74/572031374.db2.gz SAIGMOAHHSIHMA-SNVBAGLBSA-N 0 0 164.226 0.318 10 0 ACAERN CC[C@H](C)OC(=O)C[S@@](C)=O 526871966 572032385 /nfs/dbraw/zinc/03/23/85/572032385.db2.gz RKRUYMLDWZUGNG-UPONEAKYSA-N 0 0 178.253 0.707 10 0 ACAERN CC(C)OC(=O)C[S@@](=O)CCF 526846259 572031526 /nfs/dbraw/zinc/03/15/26/572031526.db2.gz LEUPAQVNPOBNHV-LBPRGKRZSA-N 0 0 196.243 0.656 10 0 ACAERN CC[C@H](C(=O)OC)[S@@](=O)CC 526872417 572031545 /nfs/dbraw/zinc/03/15/45/572031545.db2.gz XDMCWGSVOPUDCG-KBUNVGBDSA-N 0 0 178.253 0.707 10 0 ACAERN CC[C@H](C(N)=O)[S@@](=O)CC 526870532 572031552 /nfs/dbraw/zinc/03/15/52/572031552.db2.gz GOTLEUGIDMWMQZ-FWOIEVBISA-N 0 0 163.242 0.019 10 0 ACAERN C[S@@](=O)CC(=O)Nc1ccccn1 526870213 572031575 /nfs/dbraw/zinc/03/15/75/572031575.db2.gz CEILPTIBLNWGDY-CYBMUJFWSA-N 0 0 198.247 0.399 10 0 ACAERN COC[S@@](=O)CCC(C)=O 526870868 572031580 /nfs/dbraw/zinc/03/15/80/572031580.db2.gz BBXGIKOPDPIIJB-JTQLQIEISA-N 0 0 164.226 0.318 10 0 ACAERN COCC[C@H](O)c1ccc(OC)nn1 687776099 572031584 /nfs/dbraw/zinc/03/15/84/572031584.db2.gz STOBMBVNSLRJCM-QMMMGPOBSA-N 0 0 198.222 0.555 10 0 ACAERN C[S@](=O)CC(=O)Nc1ccccn1 526870216 572031587 /nfs/dbraw/zinc/03/15/87/572031587.db2.gz CEILPTIBLNWGDY-ZDUSSCGKSA-N 0 0 198.247 0.399 10 0 ACAERN O=C([O-])c1[nH]cc2c1NCCN2 75598391 572031628 /nfs/dbraw/zinc/03/16/28/572031628.db2.gz AQGYZZADTCFLDW-UHFFFAOYSA-N 0 0 167.168 0.550 10 0 ACAERN CC(=O)CC(=O)N[C@@H](C)C1CC1 35733762 572031666 /nfs/dbraw/zinc/03/16/66/572031666.db2.gz DFDYCHKAMKCITQ-ZETCQYMHSA-N 0 0 169.224 0.880 10 0 ACAERN C[S@@](=O)CC(=O)NC1CCCC1 526846672 572032613 /nfs/dbraw/zinc/03/26/13/572032613.db2.gz TYSIAGRBJVTPQU-GFCCVEGCSA-N 0 0 189.280 0.424 10 0 ACAERN CC(C)C[S@@](=O)CCCC(N)=O 526871671 572031757 /nfs/dbraw/zinc/03/17/57/572031757.db2.gz SEZHRLBNVNTGAX-LBPRGKRZSA-N 0 0 191.296 0.657 10 0 ACAERN CC[C@]1(O)CCC(=O)N1C 39284540 572031762 /nfs/dbraw/zinc/03/17/62/572031762.db2.gz FHDWRBTZVZVHCE-ZETCQYMHSA-N 0 0 143.186 0.337 10 0 ACAERN COC[S@@](=O)CC(=O)OC(C)C 526845745 572031803 /nfs/dbraw/zinc/03/18/03/572031803.db2.gz HHDIECRLWYDKAR-LBPRGKRZSA-N 0 0 194.252 0.291 10 0 ACAERN CC[C@H]([NH3+])CNc1nc(C)no1 234028766 572031813 /nfs/dbraw/zinc/03/18/13/572031813.db2.gz SOFDXVMSCBXPPH-LURJTMIESA-N 0 0 170.216 0.527 10 0 ACAERN CN1CC[C@H](NCC(F)(F)F)C1 42547344 572031815 /nfs/dbraw/zinc/03/18/15/572031815.db2.gz STLZTFREBXFNRK-LURJTMIESA-N 0 0 182.189 0.842 10 0 ACAERN CC[C@H](C(N)=O)[S@@](=O)C(C)C 526869553 572031830 /nfs/dbraw/zinc/03/18/30/572031830.db2.gz PFZKFCAUEOUQMY-KBUNVGBDSA-N 0 0 177.269 0.407 10 0 ACAERN CC[C@@H](C)NC(=O)C[S@@](C)=O 526870344 572031839 /nfs/dbraw/zinc/03/18/39/572031839.db2.gz FBWRRPIMSTZLDV-KSBSHMNSSA-N 0 0 177.269 0.280 10 0 ACAERN CC(C)OC(=O)[C@H](C)[S@@](C)=O 526872441 572031860 /nfs/dbraw/zinc/03/18/60/572031860.db2.gz XSALAPJUXFEBDZ-UPONEAKYSA-N 0 0 178.253 0.705 10 0 ACAERN CC[C@@H](C(N)=O)[S@@](=O)CC 526870534 572031864 /nfs/dbraw/zinc/03/18/64/572031864.db2.gz GOTLEUGIDMWMQZ-RRAGMBSWSA-N 0 0 163.242 0.019 10 0 ACAERN CCCNC(=O)C[S@@](=O)C(C)C 526869124 572031868 /nfs/dbraw/zinc/03/18/68/572031868.db2.gz HQRYSAJEYOYPEI-GFCCVEGCSA-N 0 0 191.296 0.670 10 0 ACAERN C[NH+](C)C[C@H]1CNc2c[nH]cc2N1 75598216 572031875 /nfs/dbraw/zinc/03/18/75/572031875.db2.gz JBHDEFZBEBYCEW-SSDOTTSWSA-N 0 0 180.255 0.782 10 0 ACAERN CC(C)COC(=O)[C@@H](C)[S@@](C)=O 526870724 572031876 /nfs/dbraw/zinc/03/18/76/572031876.db2.gz INMILFNVFMHLCY-JMCQJSRRSA-N 0 0 192.280 0.953 10 0 ACAERN CC(C)C[S@](=O)CCCO 526870210 572031879 /nfs/dbraw/zinc/03/18/79/572031879.db2.gz GEWGSGIUKLZTGG-SNVBAGLBSA-N 0 0 164.270 0.774 10 0 ACAERN CCC[NH2+]CC(=O)Nc1cc(C)on1 35746583 572031886 /nfs/dbraw/zinc/03/18/86/572031886.db2.gz IJVNZKDMBKTYQK-UHFFFAOYSA-N 0 0 197.238 0.921 10 0 ACAERN CC(C)COC(=O)C[S@](C)=O 526871604 572031887 /nfs/dbraw/zinc/03/18/87/572031887.db2.gz PZJAYEXHJOYUGA-NSHDSACASA-N 0 0 178.253 0.564 10 0 ACAERN CC[C@H](C(=O)OC)[S@@](C)=O 526871615 572031894 /nfs/dbraw/zinc/03/18/94/572031894.db2.gz QIPUXDLZTSEENX-GPXNAGAYSA-N 0 0 164.226 0.317 10 0 ACAERN C[S@@](=O)CC(=O)OC1CCCC1 526872370 572031897 /nfs/dbraw/zinc/03/18/97/572031897.db2.gz WSHQSJSVGJMLAG-GFCCVEGCSA-N 0 0 190.264 0.851 10 0 ACAERN CC(C)[S@](=O)[C@H](C)C(N)=O 526869595 572031924 /nfs/dbraw/zinc/03/19/24/572031924.db2.gz QPPJDCAPHWGRGZ-FWOIEVBISA-N 0 0 163.242 0.017 10 0 ACAERN C[C@H](O)CC(C)(C)Cc1nnn(C)n1 235585044 572031929 /nfs/dbraw/zinc/03/19/29/572031929.db2.gz PZWOXDRFNIUFEK-ZETCQYMHSA-N 0 0 198.270 0.550 10 0 ACAERN O=C1CCCCN1CCCCO 35650084 572031935 /nfs/dbraw/zinc/03/19/35/572031935.db2.gz KETRJCPQMNZMJA-UHFFFAOYSA-N 0 0 171.240 0.771 10 0 ACAERN CC[C@@H](C(N)=O)[S@](=O)C(C)C 526869556 572031950 /nfs/dbraw/zinc/03/19/50/572031950.db2.gz PFZKFCAUEOUQMY-UPONEAKYSA-N 0 0 177.269 0.407 10 0 ACAERN CC[C@@H](C)OC(=O)C[S@](C)=O 526871962 572031953 /nfs/dbraw/zinc/03/19/53/572031953.db2.gz RKRUYMLDWZUGNG-KBUNVGBDSA-N 0 0 178.253 0.707 10 0 ACAERN C[S@](=O)CC(=O)OC1CCCC1 526872371 572031994 /nfs/dbraw/zinc/03/19/94/572031994.db2.gz WSHQSJSVGJMLAG-LBPRGKRZSA-N 0 0 190.264 0.851 10 0 ACAERN CC[S@@](=O)CCCC(N)=O 526872001 572031997 /nfs/dbraw/zinc/03/19/97/572031997.db2.gz SPSUECTWFPHDMQ-SNVBAGLBSA-N 0 0 163.242 0.021 10 0 ACAERN CC[C@H](C(N)=O)[S@](=O)CC 526870533 572032000 /nfs/dbraw/zinc/03/20/00/572032000.db2.gz GOTLEUGIDMWMQZ-GPXNAGAYSA-N 0 0 163.242 0.019 10 0 ACAERN CN1CC(=O)Nc2[nH]c(C(=O)[O-])cc21 75597398 572032002 /nfs/dbraw/zinc/03/20/02/572032002.db2.gz BHFLZYTVWYVMRB-UHFFFAOYSA-N 0 0 195.178 0.101 10 0 ACAERN CC[C@H](C)NC(=O)C[S@](C)=O 526870343 572032106 /nfs/dbraw/zinc/03/21/06/572032106.db2.gz FBWRRPIMSTZLDV-KGFZYKRKSA-N 0 0 177.269 0.280 10 0 ACAERN CC[C@@H](C(N)=O)[S@@](=O)C(C)C 526869554 572032142 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572044631 /nfs/dbraw/zinc/04/46/31/572044631.db2.gz AOHMUDYUNKPDIR-ZCFIWIBFSA-N 0 0 187.264 0.791 10 0 ACAERN CN=c1ccsn1C 334138489 572044665 /nfs/dbraw/zinc/04/46/65/572044665.db2.gz LHXPMOCXIQXXDS-UHFFFAOYSA-N 0 0 128.200 0.617 10 0 ACAERN COc1cc(NCCCCO)nn1C 300916744 572044763 /nfs/dbraw/zinc/04/47/63/572044763.db2.gz GCJRPOBYSGNFDR-UHFFFAOYSA-N 0 0 199.254 0.613 10 0 ACAERN Cc1cccc2c1[nH]c([O-])n[n+]2=O 334138756 572044799 /nfs/dbraw/zinc/04/47/99/572044799.db2.gz FNSLFHUTNHSMFL-UHFFFAOYSA-O 0 0 178.171 0.491 10 0 ACAERN CC[S@](=O)NC[C@H]1CCCO1 687777965 572044800 /nfs/dbraw/zinc/04/48/00/572044800.db2.gz VTOZCNZOVDXUDE-HQJQHLMTSA-N 0 0 177.269 0.439 10 0 ACAERN CCN(CC)[S@@](C)=O 33945691 572044924 /nfs/dbraw/zinc/04/49/24/572044924.db2.gz CVRSIXUIDXAODV-QMMMGPOBSA-N 0 0 135.232 0.622 10 0 ACAERN C[C@H]1O[C@@]1(C)CO 33943743 572044957 /nfs/dbraw/zinc/04/49/57/572044957.db2.gz VGNAVRBYWQFGOQ-UHNVWZDZSA-N 0 0 102.133 0.156 10 0 ACAERN CC[S@](=O)NCc1cnc(C)cn1 687777997 572044966 /nfs/dbraw/zinc/04/49/66/572044966.db2.gz XBMOQVHFPMYBDB-ZDUSSCGKSA-N 0 0 199.279 0.558 10 0 ACAERN CCCOCCOCCCO 82528804 572045002 /nfs/dbraw/zinc/04/50/02/572045002.db2.gz RIEDUXJDBSVJDX-UHFFFAOYSA-N 0 0 162.229 0.812 10 0 ACAERN COC(CNc1ccn(C)n1)OC 82534555 572045028 /nfs/dbraw/zinc/04/50/28/572045028.db2.gz ORTKDVXKTYGBQZ-UHFFFAOYSA-N 0 0 185.227 0.451 10 0 ACAERN CCCOCCO[C@@H](CC)C(N)=O 82528792 572045005 /nfs/dbraw/zinc/04/50/05/572045005.db2.gz QQHRADBZWSAERX-QMMMGPOBSA-N 0 0 189.255 0.694 10 0 ACAERN Cc1cn(C)c(=O)cn1 33951141 572045016 /nfs/dbraw/zinc/04/50/16/572045016.db2.gz AEYNPCBTXZXDNL-UHFFFAOYSA-N 0 0 124.143 0.089 10 0 ACAERN CCN(CC)[S@](C)=O 33945690 572045018 /nfs/dbraw/zinc/04/50/18/572045018.db2.gz CVRSIXUIDXAODV-MRVPVSSYSA-N 0 0 135.232 0.622 10 0 ACAERN CC[S@](=O)N[C@@]1(C)CCOC1 687777868 572045145 /nfs/dbraw/zinc/04/51/45/572045145.db2.gz RNXNKMIKDKSMNJ-CPCISQLKSA-N 0 0 177.269 0.439 10 0 ACAERN Nc1cc(Cl)c2n[nH]nc2n1 33943186 572045161 /nfs/dbraw/zinc/04/51/61/572045161.db2.gz JBVKAVUYPAIXJO-UHFFFAOYSA-N 0 0 169.575 0.589 10 0 ACAERN COC(C[NH2+]CCCC(=O)[O-])OC 82534554 572045171 /nfs/dbraw/zinc/04/51/71/572045171.db2.gz FUYFRRZCAVGXSP-UHFFFAOYSA-N 0 0 191.227 0.060 10 0 ACAERN COc1cc(N(C)CCO)ccc1N 82523459 572045211 /nfs/dbraw/zinc/04/52/11/572045211.db2.gz CBKANZOHCNETLM-UHFFFAOYSA-N 0 0 196.250 0.706 10 0 ACAERN CN1CCC(=O)NCCCCCC1=O 33948101 572045243 /nfs/dbraw/zinc/04/52/43/572045243.db2.gz PPSUDTTZCCXTJF-UHFFFAOYSA-N 0 0 198.266 0.525 10 0 ACAERN C[C@@H](C1CC1)[C@H](O)Cc1nnn(C)n1 235068447 572045263 /nfs/dbraw/zinc/04/52/63/572045263.db2.gz LHEFTQPLDZDWLN-POYBYMJQSA-N 0 0 196.254 0.160 10 0 ACAERN C[C@H]1O[C@]1(C)CO 33943741 572045310 /nfs/dbraw/zinc/04/53/10/572045310.db2.gz VGNAVRBYWQFGOQ-RFZPGFLSSA-N 0 0 102.133 0.156 10 0 ACAERN C[C@@H]1O[C@@]1(C)CO 33943744 572045332 /nfs/dbraw/zinc/04/53/32/572045332.db2.gz VGNAVRBYWQFGOQ-WHFBIAKZSA-N 0 0 102.133 0.156 10 0 ACAERN CC[S@@](=O)NC1CCOCC1 687777832 572045370 /nfs/dbraw/zinc/04/53/70/572045370.db2.gz QDRAZSNBHIWOAD-LLVKDONJSA-N 0 0 177.269 0.439 10 0 ACAERN CCCOCCOC[C@@H](C)O 82528847 572045408 /nfs/dbraw/zinc/04/54/08/572045408.db2.gz RTKHJFDMHDXSGE-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN C[C@H]([C@@H](O)c1nnnn1C)C(C)(C)C 687886797 572045879 /nfs/dbraw/zinc/04/58/79/572045879.db2.gz UXHYYVCGXVXJKS-RNFRBKRXSA-N 0 0 198.270 0.926 10 0 ACAERN O=C1CCCCCNC(=O)CCN1 33945876 572045541 /nfs/dbraw/zinc/04/55/41/572045541.db2.gz XUIAHJVWGNLHIP-UHFFFAOYSA-N 0 0 184.239 0.183 10 0 ACAERN CC[S@@](=O)NCc1cnc(C)cn1 687777996 572045567 /nfs/dbraw/zinc/04/55/67/572045567.db2.gz XBMOQVHFPMYBDB-CYBMUJFWSA-N 0 0 199.279 0.558 10 0 ACAERN CC[S@](=O)N1CCOC[C@H]1C 687777705 572045602 /nfs/dbraw/zinc/04/56/02/572045602.db2.gz MTNMHIHVADHNTB-HQJQHLMTSA-N 0 0 177.269 0.391 10 0 ACAERN CC[NH2+][C@@H](CCOCC)c1cnn[nH]1 687703399 572045640 /nfs/dbraw/zinc/04/56/40/572045640.db2.gz JFCBGCCKIDZYDU-QMMMGPOBSA-N 0 0 198.270 0.882 10 0 ACAERN CC[S@@](=O)NC[C@@H]1CCCO1 687777967 572045727 /nfs/dbraw/zinc/04/57/27/572045727.db2.gz VTOZCNZOVDXUDE-WRWORJQWSA-N 0 0 177.269 0.439 10 0 ACAERN Cc1nc(CNC(C)(C)CCO)no1 235841829 572045731 /nfs/dbraw/zinc/04/57/31/572045731.db2.gz JDLUBAAUKZSZTJ-UHFFFAOYSA-N 0 0 199.254 0.629 10 0 ACAERN Cc1ccc([C@H](O)[C@H](C)O)cn1 235603928 572045753 /nfs/dbraw/zinc/04/57/53/572045753.db2.gz WAXXHZUOARRNDY-IONNQARKSA-N 0 0 167.208 0.804 10 0 ACAERN CCCOCCOCCC(N)=O 82528789 572045819 /nfs/dbraw/zinc/04/58/19/572045819.db2.gz SNCPMZWZTRYCFX-UHFFFAOYSA-N 0 0 175.228 0.305 10 0 ACAERN C[C@@H]([C@H](O)c1nnnn1C)C(C)(C)C 687886794 572045836 /nfs/dbraw/zinc/04/58/36/572045836.db2.gz UXHYYVCGXVXJKS-BQBZGAKWSA-N 0 0 198.270 0.926 10 0 ACAERN CCOCCNC(=O)n1ccnc1 36230197 572045974 /nfs/dbraw/zinc/04/59/74/572045974.db2.gz KLBGZXLOWNSYNT-UHFFFAOYSA-N 0 0 183.211 0.477 10 0 ACAERN CC[S@](=O)NC1CCOCC1 687777833 572045953 /nfs/dbraw/zinc/04/59/53/572045953.db2.gz QDRAZSNBHIWOAD-NSHDSACASA-N 0 0 177.269 0.439 10 0 ACAERN CC(C)C(O)(c1nnnn1C)C(C)C 687886045 572045966 /nfs/dbraw/zinc/04/59/66/572045966.db2.gz PRTQJCNGJVUHFX-UHFFFAOYSA-N 0 0 198.270 0.710 10 0 ACAERN COC(CNc1cn[nH]c1)OC 82534461 572045989 /nfs/dbraw/zinc/04/59/89/572045989.db2.gz IRQCULOIDHYDPK-UHFFFAOYSA-N 0 0 171.200 0.441 10 0 ACAERN C[C@@H](C1CC1)[C@@H](O)Cc1cn(C)nn1 235064791 572046072 /nfs/dbraw/zinc/04/60/72/572046072.db2.gz UMSQYVXHOLUPPO-XVKPBYJWSA-N 0 0 195.266 0.765 10 0 ACAERN CC(=Nn1cnnc1)c1ncc[nH]1 379379096 572046121 /nfs/dbraw/zinc/04/61/21/572046121.db2.gz ASVBIRIMTQNTRP-UHFFFAOYSA-N 0 0 176.183 0.274 10 0 ACAERN CC[S@@](=O)N1CCOC[C@H]1C 687777706 572046164 /nfs/dbraw/zinc/04/61/64/572046164.db2.gz MTNMHIHVADHNTB-RDDDGLTNSA-N 0 0 177.269 0.391 10 0 ACAERN CC[S@](=O)N[C@]1(C)CCOC1 687777869 572046204 /nfs/dbraw/zinc/04/62/04/572046204.db2.gz RNXNKMIKDKSMNJ-HQJQHLMTSA-N 0 0 177.269 0.439 10 0 ACAERN Cc1cc2sc(N)nc2nn1 33940795 572046235 /nfs/dbraw/zinc/04/62/35/572046235.db2.gz KIACRXRWKYZKKT-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN COC(=O)CSc1ccncn1 82534901 572046237 /nfs/dbraw/zinc/04/62/37/572046237.db2.gz VVBAXAOFBYUPGI-UHFFFAOYSA-N 0 0 184.220 0.742 10 0 ACAERN CCn1cc(NCC(OC)OC)cn1 82534462 572046263 /nfs/dbraw/zinc/04/62/63/572046263.db2.gz LCKJBDTYCRQFCQ-UHFFFAOYSA-N 0 0 199.254 0.934 10 0 ACAERN C[C@@H]([C@@H](O)c1nnnn1C)C(C)(C)C 687886796 572046277 /nfs/dbraw/zinc/04/62/77/572046277.db2.gz UXHYYVCGXVXJKS-NKWVEPMBSA-N 0 0 198.270 0.926 10 0 ACAERN CCCC(O)(CCC)c1nnnn1C 687886825 572046285 /nfs/dbraw/zinc/04/62/85/572046285.db2.gz VERNJXXYGXBYRI-UHFFFAOYSA-N 0 0 198.270 0.998 10 0 ACAERN COCC(=O)N[C@@H](C(C)=O)C(C)C 37329914 572046318 /nfs/dbraw/zinc/04/63/18/572046318.db2.gz INPCWWHCBXFCCE-SECBINFHSA-N 0 0 187.239 0.363 10 0 ACAERN CCOCCN1C(=O)C=C(C)C1=O 36229841 572046328 /nfs/dbraw/zinc/04/63/28/572046328.db2.gz MHNCQFMMFILDSR-UHFFFAOYSA-N 0 0 183.207 0.338 10 0 ACAERN Cc1noc(N[C@@H](C)CCCO)n1 235067835 572046339 /nfs/dbraw/zinc/04/63/39/572046339.db2.gz QYPXRGPUSKDZEJ-LURJTMIESA-N 0 0 185.227 0.951 10 0 ACAERN CC[S@@](=O)NC1CN(C(C)C)C1 687778165 572046424 /nfs/dbraw/zinc/04/64/24/572046424.db2.gz DGIYUWMWVMAGRC-GFCCVEGCSA-N 0 0 190.312 0.352 10 0 ACAERN C[C@@H](C1CC1)[C@H](O)Cc1cn(C)nn1 235068380 572046447 /nfs/dbraw/zinc/04/64/47/572046447.db2.gz UMSQYVXHOLUPPO-OIBJUYFYSA-N 0 0 195.266 0.765 10 0 ACAERN Nc1ccc(O)c([C@@H](O)CO)c1 33961484 572046448 /nfs/dbraw/zinc/04/64/48/572046448.db2.gz JDTDIZGWSVNMDX-QMMMGPOBSA-N 0 0 169.180 0.000 10 0 ACAERN CC[S@@](=O)N[C@]1(CC)CCOC1 687778338 572046503 /nfs/dbraw/zinc/04/65/03/572046503.db2.gz LGKYQDZMSZBVNR-PRHODGIISA-N 0 0 191.296 0.829 10 0 ACAERN CC[NH2+][C@H](CCOCC)c1cnn[nH]1 687703398 572046510 /nfs/dbraw/zinc/04/65/10/572046510.db2.gz JFCBGCCKIDZYDU-MRVPVSSYSA-N 0 0 198.270 0.882 10 0 ACAERN CC[N@@H+]1CCO[C@H](C)[C@H]1CC(=O)[O-] 250208533 572046585 /nfs/dbraw/zinc/04/65/85/572046585.db2.gz CHBVJEGDXNFGNG-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN CN[C@H](CN1CCOCC1)C(F)F 687703568 572046677 /nfs/dbraw/zinc/04/66/77/572046677.db2.gz CLWULKLUAVAVCV-SSDOTTSWSA-N 0 0 194.225 0.172 10 0 ACAERN CC[S@](=O)N1CC[C@H](OC)C1 687777906 572046765 /nfs/dbraw/zinc/04/67/65/572046765.db2.gz UBLCKNAGQDKPSI-CPCISQLKSA-N 0 0 177.269 0.391 10 0 ACAERN CC[C@H](O)CNc1nc(C)no1 234037545 572046770 /nfs/dbraw/zinc/04/67/70/572046770.db2.gz UWBIKXGXWFXGAP-LURJTMIESA-N 0 0 171.200 0.561 10 0 ACAERN C[C@H]([C@H](O)c1nnnn1C)C(C)(C)C 687886799 572046775 /nfs/dbraw/zinc/04/67/75/572046775.db2.gz UXHYYVCGXVXJKS-RQJHMYQMSA-N 0 0 198.270 0.926 10 0 ACAERN C/C=C(\C)C(=O)NC(N)=O 33984221 572046807 /nfs/dbraw/zinc/04/68/07/572046807.db2.gz KPLOBWJPGLNWTH-ONEGZZNKSA-N 0 0 142.158 0.148 10 0 ACAERN CCOCCNCc1nnc(C)n1C 36229377 572046843 /nfs/dbraw/zinc/04/68/43/572046843.db2.gz DNPLRLVDCQYALO-UHFFFAOYSA-N 0 0 198.270 0.250 10 0 ACAERN CNc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1 33961680 572046847 /nfs/dbraw/zinc/04/68/47/572046847.db2.gz XWDFHSRKLQGCDB-SECBINFHSA-N 0 0 194.234 0.683 10 0 ACAERN CC(C)/C=C\C(=O)Nc1nc[nH]n1 379384162 572046904 /nfs/dbraw/zinc/04/69/04/572046904.db2.gz MXNQRVITODMODG-ARJAWSKDSA-N 0 0 180.211 0.955 10 0 ACAERN O=C(Nc1c[nH]cn1)Nc1c[nH]cn1 33961652 572046923 /nfs/dbraw/zinc/04/69/23/572046923.db2.gz VVTCKRXDNJHKAJ-UHFFFAOYSA-N 0 0 192.182 0.777 10 0 ACAERN CC1=C[C@@](C)(O)OC1=O 33965997 572046957 /nfs/dbraw/zinc/04/69/57/572046957.db2.gz KMHXBSBEAHDUGB-LURJTMIESA-N 0 0 128.127 0.198 10 0 ACAERN CCOCCNCC(=O)OCC 36229397 572047130 /nfs/dbraw/zinc/04/71/30/572047130.db2.gz DGQOEAOVDOVPBF-UHFFFAOYSA-N 0 0 175.228 0.176 10 0 ACAERN NC(=O)C(=O)[C@H]1C=Cc2ccccc21 33992288 572047133 /nfs/dbraw/zinc/04/71/33/572047133.db2.gz GHJNYLZBQQVGBD-VIFPVBQESA-N 0 0 187.198 0.851 10 0 ACAERN C[C@H](CC(=O)[O-])C(N)=[NH2+] 33992091 572047136 /nfs/dbraw/zinc/04/71/36/572047136.db2.gz FLHIYKZNJRPIFZ-GSVOUGTGSA-N 0 0 130.147 0.033 10 0 ACAERN CCOCCNc1c(N)c(C)nn1C 36229739 572047197 /nfs/dbraw/zinc/04/71/97/572047197.db2.gz JSTFZAXQCOXUHX-UHFFFAOYSA-N 0 0 198.270 0.759 10 0 ACAERN CC(C)n1nc(CN(C)C)c(N)c1N 33961702 572047199 /nfs/dbraw/zinc/04/71/99/572047199.db2.gz VDNWRIGXHLCSGF-UHFFFAOYSA-N 0 0 197.286 0.690 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])[C@H](O)c1ccccc1 33961685 572047249 /nfs/dbraw/zinc/04/72/49/572047249.db2.gz HMWXECPLLMSACH-PSASIEDQSA-N 0 0 195.218 0.522 10 0 ACAERN Nc1ccc(N)c2c1OCCO2 33992173 572047216 /nfs/dbraw/zinc/04/72/16/572047216.db2.gz OBTGBAVJKZORLW-UHFFFAOYSA-N 0 0 166.180 0.622 10 0 ACAERN CC[S@](=O)N[C@@]1(CC)CCOC1 687778340 572047387 /nfs/dbraw/zinc/04/73/87/572047387.db2.gz LGKYQDZMSZBVNR-UFBFGSQYSA-N 0 0 191.296 0.829 10 0 ACAERN CC[N@@H+]1CCO[C@@H](C)[C@H]1CC(=O)[O-] 250208538 572047391 /nfs/dbraw/zinc/04/73/91/572047391.db2.gz CHBVJEGDXNFGNG-JGVFFNPUSA-N 0 0 187.239 0.570 10 0 ACAERN CCOC(=O)Cc1nnc2n1CCC2 82551755 572047487 /nfs/dbraw/zinc/04/74/87/572047487.db2.gz QQUWYSVVGYSTDQ-UHFFFAOYSA-N 0 0 195.222 0.330 10 0 ACAERN C[C@H]([C@@H](F)C[NH3+])[P@@](C)(=O)[O-] 33992186 572047521 /nfs/dbraw/zinc/04/75/21/572047521.db2.gz 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0 0 186.240 0.632 10 0 ACAERN CC(=O)c1cc(N)ccc(=O)c1O 34161086 572060474 /nfs/dbraw/zinc/06/04/74/572060474.db2.gz IWMHNKJQXGBCLC-UHFFFAOYSA-N 0 0 179.175 0.537 10 0 ACAERN C[C@H](CCCC[NH3+])C(=O)[O-] 34153286 572060520 /nfs/dbraw/zinc/06/05/20/572060520.db2.gz OSWFAPORICMGLT-ZCFIWIBFSA-N 0 0 145.202 0.836 10 0 ACAERN CCOC(=O)N1C=C[C@@H](O)C[C@@H]1O 34143855 572060526 /nfs/dbraw/zinc/06/05/26/572060526.db2.gz ICYSIKJCZKFGGD-RQJHMYQMSA-N 0 0 187.195 0.042 10 0 ACAERN CO[C@H](C(C)C)[C@H](O)CO 34156127 572060589 /nfs/dbraw/zinc/06/05/89/572060589.db2.gz NOAZCRDSOAJDRH-RNFRBKRXSA-N 0 0 148.202 0.011 10 0 ACAERN CO[C@H](C(C)C)[C@@H](O)CO 34156129 572060604 /nfs/dbraw/zinc/06/06/04/572060604.db2.gz NOAZCRDSOAJDRH-NKWVEPMBSA-N 0 0 148.202 0.011 10 0 ACAERN CCc1c[nH]c(C[NH3+])c1CC(=O)[O-] 205260971 572061468 /nfs/dbraw/zinc/06/14/68/572061468.db2.gz BJVWLMGFUFUCMZ-UHFFFAOYSA-N 0 0 182.223 0.663 10 0 ACAERN C[C@H](CNC(=O)S)NC(=O)S 34164050 572060642 /nfs/dbraw/zinc/06/06/42/572060642.db2.gz KDDPOTHZIJPHHR-GSVOUGTGSA-N 0 0 194.281 0.654 10 0 ACAERN O=C1C[C@@H]2Oc3ccccc3[C@@H](O)N12 34155688 572060645 /nfs/dbraw/zinc/06/06/45/572060645.db2.gz BCGHHDDBEXPDOC-VHSXEESVSA-N 0 0 191.186 0.628 10 0 ACAERN O=C1C[C@@H](O)CN1C[C@H]1C=CCC1 711659125 572061469 /nfs/dbraw/zinc/06/14/69/572061469.db2.gz FAAHTDBVZQSCEF-DTWKUNHWSA-N 0 0 181.235 0.546 10 0 ACAERN COc1ncc([C@H](C)O)c(OC)n1 34171995 572060692 /nfs/dbraw/zinc/06/06/92/572060692.db2.gz KQXPMLFQRDVDSD-YFKPBYRVSA-N 0 0 184.195 0.547 10 0 ACAERN O=Cc1ccoc1C=O 34161187 572060694 /nfs/dbraw/zinc/06/06/94/572060694.db2.gz AHIXHWRUDZFHEZ-UHFFFAOYSA-N 0 0 124.095 0.905 10 0 ACAERN C[C@H]1CCC2(C[C@H]1O)OCCO2 34143883 572060721 /nfs/dbraw/zinc/06/07/21/572060721.db2.gz GINVIGQOONKOBR-JGVFFNPUSA-N 0 0 172.224 0.910 10 0 ACAERN COc1ncc([C@@H](C)O)c(OC)n1 34171997 572060757 /nfs/dbraw/zinc/06/07/57/572060757.db2.gz KQXPMLFQRDVDSD-RXMQYKEDSA-N 0 0 184.195 0.547 10 0 ACAERN OC[C@@H]1COc2ccc(F)cc2O1 34156093 572060789 /nfs/dbraw/zinc/06/07/89/572060789.db2.gz BPCKRFYVGGIWHV-SSDOTTSWSA-N 0 0 184.166 0.958 10 0 ACAERN O=C([O-])[C@@H]([NH2+]C1CC1)[C@H]1CCCOC1 82581567 572060808 /nfs/dbraw/zinc/06/08/08/572060808.db2.gz SKFSTUGWKXXTOY-CBAPKCEASA-N 0 0 199.250 0.618 10 0 ACAERN CCOC(=O)[C@@H](O)[C@H]1CCCOC1 82581918 572060810 /nfs/dbraw/zinc/06/08/10/572060810.db2.gz JYGYIOBCVMFXIZ-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN CC(=O)[C@@]1(C)CCCS1(=O)=O 34152725 572060812 /nfs/dbraw/zinc/06/08/12/572060812.db2.gz MQMMJBIQUORVBL-SSDOTTSWSA-N 0 0 176.237 0.543 10 0 ACAERN CCOC(=O)N1C=C[C@H](O)C[C@@H]1O 34143854 572060818 /nfs/dbraw/zinc/06/08/18/572060818.db2.gz ICYSIKJCZKFGGD-BQBZGAKWSA-N 0 0 187.195 0.042 10 0 ACAERN O=C([O-])[C@H]([NH2+]C1CC1)[C@@H]1CCCOC1 82581570 572060824 /nfs/dbraw/zinc/06/08/24/572060824.db2.gz SKFSTUGWKXXTOY-VXNVDRBHSA-N 0 0 199.250 0.618 10 0 ACAERN Cc1cncn1CO 34164220 572060831 /nfs/dbraw/zinc/06/08/31/572060831.db2.gz PQLWBWLJWRRCLN-UHFFFAOYSA-N 0 0 112.132 0.141 10 0 ACAERN Cc1ccc(C)n1CCNC(N)=O 34151935 572060833 /nfs/dbraw/zinc/06/08/33/572060833.db2.gz IZULRDYPUJHVID-UHFFFAOYSA-N 0 0 181.239 0.773 10 0 ACAERN Nc1ccn([C@H]2C=CCC2)c(=O)n1 196451405 572060834 /nfs/dbraw/zinc/06/08/34/572060834.db2.gz DJQQPWGHIPWMNQ-ZETCQYMHSA-N 0 0 177.207 0.717 10 0 ACAERN CCCOCc1noc(C=O)n1 82583290 572060837 /nfs/dbraw/zinc/06/08/37/572060837.db2.gz FTTRLQVESTWQGR-UHFFFAOYSA-N 0 0 170.168 0.809 10 0 ACAERN C[C@]12CCC(=O)N[C@H]1CCC[C@@H]2O 196450153 572060880 /nfs/dbraw/zinc/06/08/80/572060880.db2.gz MPFZOTKRHQDZQZ-NRPADANISA-N 0 0 183.251 0.816 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@H]1CCCOC1 82581557 572060882 /nfs/dbraw/zinc/06/08/82/572060882.db2.gz KORQWJHAJBJSJJ-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 ACAERN CC[C@H](C)C(=O)c1nnnn1C 687889903 572060895 /nfs/dbraw/zinc/06/08/95/572060895.db2.gz LCFPVLDUUYXRJO-YFKPBYRVSA-N 0 0 168.200 0.439 10 0 ACAERN CC[C@@H](NCc1cnoc1)C(=O)OC 687707951 572060922 /nfs/dbraw/zinc/06/09/22/572060922.db2.gz XPBNDEUBHRQBRW-MRVPVSSYSA-N 0 0 198.222 0.716 10 0 ACAERN CCOC(=O)C1=C(N)OC(C)(C)C1 196455369 572060956 /nfs/dbraw/zinc/06/09/56/572060956.db2.gz JQTGKFIAJMWDDK-UHFFFAOYSA-N 0 0 185.223 0.919 10 0 ACAERN Cc1nc(N)n2cncc2n1 34179354 572061482 /nfs/dbraw/zinc/06/14/82/572061482.db2.gz RYNGLXMXUHUREZ-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN CCNC(=O)n1oc(C)cc1=O 196442218 572060970 /nfs/dbraw/zinc/06/09/70/572060970.db2.gz HJBZSBPETJKTQW-UHFFFAOYSA-N 0 0 170.168 0.327 10 0 ACAERN CC(C)(C)[C@](C)(O)CO 34189572 572061027 /nfs/dbraw/zinc/06/10/27/572061027.db2.gz JOEVSHWHIUYQJN-SSDOTTSWSA-N 0 0 132.203 0.776 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@H]1CCCOC1 82581558 572061056 /nfs/dbraw/zinc/06/10/56/572061056.db2.gz KORQWJHAJBJSJJ-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N1 42784808 572061038 /nfs/dbraw/zinc/06/10/38/572061038.db2.gz DQLGWXSXFOITJN-WCBMZHEXSA-N 0 0 190.246 0.663 10 0 ACAERN CC[C@H]1C(=O)N[C@H]1C 34189760 572061042 /nfs/dbraw/zinc/06/10/42/572061042.db2.gz ZFCHNBPKRWHYSU-CRCLSJGQSA-N 0 0 113.160 0.531 10 0 ACAERN CC(C)O[C@@H](C)n1ccc(=O)[nH]c1=O 34180366 572061044 /nfs/dbraw/zinc/06/10/44/572061044.db2.gz ZQIHJULJFXJIQA-ZETCQYMHSA-N 0 0 198.222 0.480 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@@H]1CCCOC1 82581556 572061064 /nfs/dbraw/zinc/06/10/64/572061064.db2.gz KORQWJHAJBJSJJ-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H]1OC=C[C@](C)(O)[C@H]1O 34198974 572061086 /nfs/dbraw/zinc/06/10/86/572061086.db2.gz PWQBPMOPXSQWBT-ACZMJKKPSA-N 0 0 144.170 0.031 10 0 ACAERN COC(=O)/C(=C/C(C)C)NC(C)=O 34179947 572061103 /nfs/dbraw/zinc/06/11/03/572061103.db2.gz IZGZKVOFEFEJTR-YVMONPNESA-N 0 0 185.223 0.835 10 0 ACAERN O=C([O-])[C@@H]([NH2+]C1CC1)[C@@H]1CCCOC1 82581568 572061108 /nfs/dbraw/zinc/06/11/08/572061108.db2.gz SKFSTUGWKXXTOY-APPZFPTMSA-N 0 0 199.250 0.618 10 0 ACAERN Cn1cc(NCCOC2CC2)nn1 711658791 572061569 /nfs/dbraw/zinc/06/15/69/572061569.db2.gz NQKONTCKMSWVDE-UHFFFAOYSA-N 0 0 182.227 0.406 10 0 ACAERN CCOC(=O)C1=C(N)O[C@@H](C)[C@H]1C 196455419 572061184 /nfs/dbraw/zinc/06/11/84/572061184.db2.gz DYFZLGZELFJYQQ-RITPCOANSA-N 0 0 185.223 0.775 10 0 ACAERN OCC[C@@H]1CCC=C1CO 34189750 572061187 /nfs/dbraw/zinc/06/11/87/572061187.db2.gz XKASJOULRULBLT-ZETCQYMHSA-N 0 0 142.198 0.698 10 0 ACAERN CCCc1cc(=O)n(C(=O)NC)o1 196442196 572061218 /nfs/dbraw/zinc/06/12/18/572061218.db2.gz VTIBGJWJTGSCKN-UHFFFAOYSA-N 0 0 184.195 0.581 10 0 ACAERN CSc1cc(C)oc(=O)c1C(N)=O 34189108 572061263 /nfs/dbraw/zinc/06/12/63/572061263.db2.gz QBXRWDDFESAVKM-UHFFFAOYSA-N 0 0 199.231 0.769 10 0 ACAERN CC[C@@H]1CC[NH2+][C@@H]1C(=O)OC 34199380 572061268 /nfs/dbraw/zinc/06/12/68/572061268.db2.gz AVIDDEJFXYOMDO-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN CC(C)C[C@@H](F)[C@@H]([NH3+])C(=O)[O-] 34182863 572061274 /nfs/dbraw/zinc/06/12/74/572061274.db2.gz GYMVYIGPLVPTNN-PHDIDXHHSA-N 0 0 163.192 0.783 10 0 ACAERN CCn1ncc(Cl)c(NC)c1=O 196444177 572061290 /nfs/dbraw/zinc/06/12/90/572061290.db2.gz RCQOYJMIOMHKDS-UHFFFAOYSA-N 0 0 187.630 0.958 10 0 ACAERN C[C@H]1NC(=O)[C@H](Cc2ccccc2)N1 42784809 572061376 /nfs/dbraw/zinc/06/13/76/572061376.db2.gz DQLGWXSXFOITJN-SCZZXKLOSA-N 0 0 190.246 0.663 10 0 ACAERN CN1C(=O)N[C@H]2CCCC[C@H]21 34189009 572061378 /nfs/dbraw/zinc/06/13/78/572061378.db2.gz UFCPEXUYXOBDLC-NKWVEPMBSA-N 0 0 154.213 0.953 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@@H]1CCCOC1 82581555 572061393 /nfs/dbraw/zinc/06/13/93/572061393.db2.gz KORQWJHAJBJSJJ-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN Cc1[nH]nc(-c2noc(C)c2N)c1N 34189052 572061404 /nfs/dbraw/zinc/06/14/04/572061404.db2.gz ODVYVLDCGPBPGK-UHFFFAOYSA-N 0 0 193.210 0.846 10 0 ACAERN CCCOCc1noc(CO)n1 82583383 572061420 /nfs/dbraw/zinc/06/14/20/572061420.db2.gz GHVIYUAKVCESHG-UHFFFAOYSA-N 0 0 172.184 0.489 10 0 ACAERN CC(=O)[C@@H](N)[C@@H](O)c1ccccc1 34179767 572061425 /nfs/dbraw/zinc/06/14/25/572061425.db2.gz PRVNJNGFKXSVSV-ZJUUUORDSA-N 0 0 179.219 0.636 10 0 ACAERN CC(C)[C@H]1C[C@@H](O)OC1=O 34186017 572061513 /nfs/dbraw/zinc/06/15/13/572061513.db2.gz 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/nfs/dbraw/zinc/06/15/86/572061586.db2.gz SIABRPMTLDCESY-VXNVDRBHSA-N 0 0 198.266 0.019 10 0 ACAERN CC(C)[C@@H]1N[C@@H](C)NC1=O 42784793 572061755 /nfs/dbraw/zinc/06/17/55/572061755.db2.gz YQAIXJSMRLFEIM-RITPCOANSA-N 0 0 142.202 0.076 10 0 ACAERN CC(C)[C@@H]1C[C@H](O)OC1=O 34186011 572061614 /nfs/dbraw/zinc/06/16/14/572061614.db2.gz ZEZNDYMFCGHUGK-NTSWFWBYSA-N 0 0 144.170 0.524 10 0 ACAERN NC(=O)c1cnnc2ccccc12 34197320 572061631 /nfs/dbraw/zinc/06/16/31/572061631.db2.gz ZPLPQHGUGFWEGL-UHFFFAOYSA-N 0 0 173.175 0.729 10 0 ACAERN O=C([O-])[C@H]([NH2+]C1CC1)[C@H]1CCCOC1 82581569 572061643 /nfs/dbraw/zinc/06/16/43/572061643.db2.gz SKFSTUGWKXXTOY-IONNQARKSA-N 0 0 199.250 0.618 10 0 ACAERN COc1ncccc1N[C@H](C)CO 34184107 572061646 /nfs/dbraw/zinc/06/16/46/572061646.db2.gz ABUNQDGITVPLFH-SSDOTTSWSA-N 0 0 182.223 0.883 10 0 ACAERN C/C(=C\F)CO 196441565 572061647 /nfs/dbraw/zinc/06/16/47/572061647.db2.gz BTBINWJKNQZJTJ-DUXPYHPUSA-N 0 0 90.097 0.852 10 0 ACAERN CC(C)C[C@H](F)[C@H]([NH3+])C(=O)[O-] 34182857 572061724 /nfs/dbraw/zinc/06/17/24/572061724.db2.gz GYMVYIGPLVPTNN-WDSKDSINSA-N 0 0 163.192 0.783 10 0 ACAERN CC(=O)[C@@H](N)[C@H](O)c1ccccc1 34179766 572061761 /nfs/dbraw/zinc/06/17/61/572061761.db2.gz PRVNJNGFKXSVSV-NXEZZACHSA-N 0 0 179.219 0.636 10 0 ACAERN Cc1nc(C)c(CO)c(C)n1 34192213 572061777 /nfs/dbraw/zinc/06/17/77/572061777.db2.gz MTMFXGZPCFRLSR-UHFFFAOYSA-N 0 0 152.197 0.894 10 0 ACAERN COC(=O)C(F)(F)CCO 34192763 572061789 /nfs/dbraw/zinc/06/17/89/572061789.db2.gz YZBFAHWDZPMVNV-UHFFFAOYSA-N 0 0 154.112 0.177 10 0 ACAERN CCOC(=O)[C@H](O)[C@@H]1CCCOC1 82581915 572061795 /nfs/dbraw/zinc/06/17/95/572061795.db2.gz JYGYIOBCVMFXIZ-HTQZYQBOSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)Cc1cc(N)ccc1O 34179814 572061804 /nfs/dbraw/zinc/06/18/04/572061804.db2.gz DXQLRTWYPWYQOR-UHFFFAOYSA-N 0 0 181.191 0.690 10 0 ACAERN CN1C(=O)N[C@@H]2CCCC[C@@H]21 34189015 572061830 /nfs/dbraw/zinc/06/18/30/572061830.db2.gz UFCPEXUYXOBDLC-RQJHMYQMSA-N 0 0 154.213 0.953 10 0 ACAERN C[C@@H](O)C(=O)OC1CCCC1 34183435 572061831 /nfs/dbraw/zinc/06/18/31/572061831.db2.gz JQTZGYZFCOYWNX-ZCFIWIBFSA-N 0 0 158.197 0.853 10 0 ACAERN CO[C@@H]1SC=C(C)NC1=O 34284323 572070195 /nfs/dbraw/zinc/07/01/95/572070195.db2.gz AJQNFFWYUNXZEN-ZCFIWIBFSA-N 0 0 159.210 0.683 10 0 ACAERN C[C@H]1C[C@@H](O)CS1 34179226 572061839 /nfs/dbraw/zinc/06/18/39/572061839.db2.gz NZSYOEXEZHJNTE-CRCLSJGQSA-N 0 0 118.201 0.873 10 0 ACAERN C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N1 42784807 572061845 /nfs/dbraw/zinc/06/18/45/572061845.db2.gz DQLGWXSXFOITJN-PSASIEDQSA-N 0 0 190.246 0.663 10 0 ACAERN C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N1 42784810 572061871 /nfs/dbraw/zinc/06/18/71/572061871.db2.gz DQLGWXSXFOITJN-WPRPVWTQSA-N 0 0 190.246 0.663 10 0 ACAERN CCOC(=O)C1=C(N)O[C@H](C)[C@H]1C 196455407 572061875 /nfs/dbraw/zinc/06/18/75/572061875.db2.gz DYFZLGZELFJYQQ-PHDIDXHHSA-N 0 0 185.223 0.775 10 0 ACAERN C[C@@H](C1CC1)N(C)c1nnc(CN)o1 235096885 572061888 /nfs/dbraw/zinc/06/18/88/572061888.db2.gz CGBACQACSYWNIN-LURJTMIESA-N 0 0 196.254 0.763 10 0 ACAERN CC1(C)C[C@H](O)C(=O)O1 34184829 572061893 /nfs/dbraw/zinc/06/18/93/572061893.db2.gz FQQIPIVZYKEWGI-BYPYZUCNSA-N 0 0 130.143 0.073 10 0 ACAERN O=C1COC[C@H]2CCCC[C@H]2N1 34189554 572061910 /nfs/dbraw/zinc/06/19/10/572061910.db2.gz QBGOFDHJHCULLS-HTQZYQBOSA-N 0 0 169.224 0.692 10 0 ACAERN CC[C@H]1C(=O)N[C@@H]1C 34189762 572061921 /nfs/dbraw/zinc/06/19/21/572061921.db2.gz ZFCHNBPKRWHYSU-RFZPGFLSSA-N 0 0 113.160 0.531 10 0 ACAERN CCOC(=O)[C@H](O)[C@H]1CCCOC1 82581917 572061925 /nfs/dbraw/zinc/06/19/25/572061925.db2.gz JYGYIOBCVMFXIZ-JGVFFNPUSA-N 0 0 188.223 0.337 10 0 ACAERN Nc1ccn([C@@H]2C=CCC2)c(=O)n1 196451416 572061934 /nfs/dbraw/zinc/06/19/34/572061934.db2.gz DJQQPWGHIPWMNQ-SSDOTTSWSA-N 0 0 177.207 0.717 10 0 ACAERN N[C@]12C(=O)OC[C@H]1[C@@H]2c1ccccc1 34179984 572061968 /nfs/dbraw/zinc/06/19/68/572061968.db2.gz RXLGRLDOSQCENY-ATZCPNFKSA-N 0 0 189.214 0.654 10 0 ACAERN CNC(=O)n1oc(C)c(C)c1=O 196442146 572061982 /nfs/dbraw/zinc/06/19/82/572061982.db2.gz MISQDJUSCLMWBA-UHFFFAOYSA-N 0 0 170.168 0.246 10 0 ACAERN CCOC(=O)C1=C(N)O[C@H](C)[C@@H]1C 196455386 572062013 /nfs/dbraw/zinc/06/20/13/572062013.db2.gz DYFZLGZELFJYQQ-NTSWFWBYSA-N 0 0 185.223 0.775 10 0 ACAERN O=C1C[C@H](O)CN1C[C@H]1C=CCC1 711659128 572062032 /nfs/dbraw/zinc/06/20/32/572062032.db2.gz FAAHTDBVZQSCEF-IUCAKERBSA-N 0 0 181.235 0.546 10 0 ACAERN CC1(C)N=NC(=O)N1 34184549 572062079 /nfs/dbraw/zinc/06/20/79/572062079.db2.gz JIXOBKVSEZWCLA-UHFFFAOYSA-N 0 0 113.120 0.898 10 0 ACAERN CC(C)O[C@H](C)n1ccc(=O)[nH]c1=O 34180367 572062107 /nfs/dbraw/zinc/06/21/07/572062107.db2.gz ZQIHJULJFXJIQA-SSDOTTSWSA-N 0 0 198.222 0.480 10 0 ACAERN CC(C)[C@H]1N[C@H](C)NC1=O 42784792 572062112 /nfs/dbraw/zinc/06/21/12/572062112.db2.gz YQAIXJSMRLFEIM-NTSWFWBYSA-N 0 0 142.202 0.076 10 0 ACAERN O=C1C[C@@H]2C[C@H]1CC21OCCO1 196442708 572062125 /nfs/dbraw/zinc/06/21/25/572062125.db2.gz AHODDELHXDJTTC-BQBZGAKWSA-N 0 0 168.192 0.729 10 0 ACAERN OCC[C@H]1CCC=C1CO 34189749 572062137 /nfs/dbraw/zinc/06/21/37/572062137.db2.gz XKASJOULRULBLT-SSDOTTSWSA-N 0 0 142.198 0.698 10 0 ACAERN C[C@H](O)C(=O)OC1CCCC1 34183433 572062094 /nfs/dbraw/zinc/06/20/94/572062094.db2.gz JQTZGYZFCOYWNX-LURJTMIESA-N 0 0 158.197 0.853 10 0 ACAERN CC[C@@H](O)c1cc1=O 34179208 572062171 /nfs/dbraw/zinc/06/21/71/572062171.db2.gz YGBUZJBQWAYXAE-RXMQYKEDSA-N 0 0 112.128 0.366 10 0 ACAERN CC(C)[C@@H]1C[C@@H](O)OC1=O 34186015 572062179 /nfs/dbraw/zinc/06/21/79/572062179.db2.gz ZEZNDYMFCGHUGK-WDSKDSINSA-N 0 0 144.170 0.524 10 0 ACAERN CC[C@H]1CC[NH2+][C@@H]1C(=O)OC 34199382 572062197 /nfs/dbraw/zinc/06/21/97/572062197.db2.gz AVIDDEJFXYOMDO-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CC(C)[C@H]1C[C@H](O)OC1=O 34186013 572062223 /nfs/dbraw/zinc/06/22/23/572062223.db2.gz ZEZNDYMFCGHUGK-PHDIDXHHSA-N 0 0 144.170 0.524 10 0 ACAERN NC(=O)[C@@H]([NH2+]C1CC1)[C@@H]1CCCOC1 82581489 572062227 /nfs/dbraw/zinc/06/22/27/572062227.db2.gz SIABRPMTLDCESY-APPZFPTMSA-N 0 0 198.266 0.019 10 0 ACAERN CC[C@@H]1C(=O)N[C@H]1C 34189761 572062240 /nfs/dbraw/zinc/06/22/40/572062240.db2.gz ZFCHNBPKRWHYSU-WHFBIAKZSA-N 0 0 113.160 0.531 10 0 ACAERN CCO[C@@H]1NC(=O)NC(=O)[C@H]1F 34179688 572062253 /nfs/dbraw/zinc/06/22/53/572062253.db2.gz SLKJYGSLDSYHDL-WUJLRWPWSA-N 0 0 176.147 0.367 10 0 ACAERN CC(C)C[C@H](F)[C@@H]([NH3+])C(=O)[O-] 34182861 572062305 /nfs/dbraw/zinc/06/23/05/572062305.db2.gz GYMVYIGPLVPTNN-NTSWFWBYSA-N 0 0 163.192 0.783 10 0 ACAERN CC(C)[C@H]1N[C@@H](C)NC1=O 42784791 572062364 /nfs/dbraw/zinc/06/23/64/572062364.db2.gz YQAIXJSMRLFEIM-PHDIDXHHSA-N 0 0 142.202 0.076 10 0 ACAERN CN1C(=O)N[C@H]2CCCC[C@@H]21 34189011 572062367 /nfs/dbraw/zinc/06/23/67/572062367.db2.gz UFCPEXUYXOBDLC-BQBZGAKWSA-N 0 0 154.213 0.953 10 0 ACAERN CCOC(=O)C1=C(N)O[C@@H](C)[C@@H]1C 196455399 572062372 /nfs/dbraw/zinc/06/23/72/572062372.db2.gz DYFZLGZELFJYQQ-WDSKDSINSA-N 0 0 185.223 0.775 10 0 ACAERN COc1ncccc1N[C@@H](C)CO 34184106 572063271 /nfs/dbraw/zinc/06/32/71/572063271.db2.gz ABUNQDGITVPLFH-ZETCQYMHSA-N 0 0 182.223 0.883 10 0 ACAERN C=CN1C=CCC1=O 34184817 572062506 /nfs/dbraw/zinc/06/25/06/572062506.db2.gz BYWPLCNHYLBUML-UHFFFAOYSA-N 0 0 109.128 0.876 10 0 ACAERN NC(=O)[C@@H]([NH2+]C1CC1)[C@H]1CCCOC1 82581488 572062535 /nfs/dbraw/zinc/06/25/35/572062535.db2.gz SIABRPMTLDCESY-CBAPKCEASA-N 0 0 198.266 0.019 10 0 ACAERN CC(C)C[C@@H](F)[C@H]([NH3+])C(=O)[O-] 34182859 572062536 /nfs/dbraw/zinc/06/25/36/572062536.db2.gz GYMVYIGPLVPTNN-RITPCOANSA-N 0 0 163.192 0.783 10 0 ACAERN CCCCNC(=O)C(C)=O 34189662 572062554 /nfs/dbraw/zinc/06/25/54/572062554.db2.gz XHRVIJZMIOHWHM-UHFFFAOYSA-N 0 0 143.186 0.492 10 0 ACAERN CC1(C)[C@@H](CO)CC[C@@]1(C)C(N)=O 34206361 572063865 /nfs/dbraw/zinc/06/38/65/572063865.db2.gz QVPCTDKJUKTWFN-XCBNKYQSSA-N 0 0 185.267 0.907 10 0 ACAERN CCCOCCNC=O 78243330 572062657 /nfs/dbraw/zinc/06/26/57/572062657.db2.gz ZBEONWSRNPLALB-UHFFFAOYSA-N 0 0 131.175 0.159 10 0 ACAERN CO[N-]C(=O)[C@H]([NH3+])C1CCCC1 34179639 572062658 /nfs/dbraw/zinc/06/26/58/572062658.db2.gz DDRUCGGIAPTJBK-SSDOTTSWSA-N 0 0 172.228 0.182 10 0 ACAERN CCC1OCC(C)(CO)CO1 34188332 572062686 /nfs/dbraw/zinc/06/26/86/572062686.db2.gz ZTFMPPNUXYSMAS-UHFFFAOYSA-N 0 0 160.213 0.768 10 0 ACAERN O=C1N[C@H]([C@@H](O)c2ccccc2)CO1 34195683 572062753 /nfs/dbraw/zinc/06/27/53/572062753.db2.gz NHYAJYRAUVMWNS-IUCAKERBSA-N 0 0 193.202 0.828 10 0 ACAERN CCO[P@@](C)(=O)CO 34188059 572062778 /nfs/dbraw/zinc/06/27/78/572062778.db2.gz YUVHRKSKBJHJQR-MRVPVSSYSA-N 0 0 138.103 0.881 10 0 ACAERN COC(=O)C[C@H](C)CCO 34199146 572062808 /nfs/dbraw/zinc/06/28/08/572062808.db2.gz GQPZIAXJWPLEEX-ZCFIWIBFSA-N 0 0 146.186 0.568 10 0 ACAERN COc1c[nH]nc1C 78212685 572062821 /nfs/dbraw/zinc/06/28/21/572062821.db2.gz ZIOZGQNSVADNBT-UHFFFAOYSA-N 0 0 112.132 0.727 10 0 ACAERN O=C1C[C@@H](O)CN1C[C@@H]1C=CCC1 711659134 572062833 /nfs/dbraw/zinc/06/28/33/572062833.db2.gz FAAHTDBVZQSCEF-RKDXNWHRSA-N 0 0 181.235 0.546 10 0 ACAERN CCOC(=O)[C@@H]1CCOC(=O)N1 34179645 572062848 /nfs/dbraw/zinc/06/28/48/572062848.db2.gz CGGZHMZTHNQHFG-YFKPBYRVSA-N 0 0 173.168 0.048 10 0 ACAERN CN1C(=O)N[C@@H]2CCCC[C@H]21 34189013 572062861 /nfs/dbraw/zinc/06/28/61/572062861.db2.gz UFCPEXUYXOBDLC-RNFRBKRXSA-N 0 0 154.213 0.953 10 0 ACAERN O=C1COC[C@@H]2CCCC[C@H]2N1 34189555 572062924 /nfs/dbraw/zinc/06/29/24/572062924.db2.gz QBGOFDHJHCULLS-JGVFFNPUSA-N 0 0 169.224 0.692 10 0 ACAERN CCCCC[C@H](NN)c1nnnn1C 687889576 572062925 /nfs/dbraw/zinc/06/29/25/572062925.db2.gz JGFRXNOVTDZOPU-ZETCQYMHSA-N 0 0 198.274 0.295 10 0 ACAERN C[C@@H](CC(F)F)CN1CC(O)C1 687889958 572062949 /nfs/dbraw/zinc/06/29/49/572062949.db2.gz LMOHEVQYTQWZEJ-LURJTMIESA-N 0 0 179.210 0.954 10 0 ACAERN O=C1N[C@H]([C@H](O)c2ccccc2)CO1 34195684 572062959 /nfs/dbraw/zinc/06/29/59/572062959.db2.gz NHYAJYRAUVMWNS-DTWKUNHWSA-N 0 0 193.202 0.828 10 0 ACAERN CCc1ccc(C=O)n1N 34179272 572062968 /nfs/dbraw/zinc/06/29/68/572062968.db2.gz USELZPKIKXLTEX-UHFFFAOYSA-N 0 0 138.170 0.577 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H]1C 34189763 572062986 /nfs/dbraw/zinc/06/29/86/572062986.db2.gz ZFCHNBPKRWHYSU-UHNVWZDZSA-N 0 0 113.160 0.531 10 0 ACAERN CC[C@H](O)c1cc1=O 34179207 572062992 /nfs/dbraw/zinc/06/29/92/572062992.db2.gz YGBUZJBQWAYXAE-YFKPBYRVSA-N 0 0 112.128 0.366 10 0 ACAERN CCc1cc(C)c(=O)[nH]n1 34179273 572063062 /nfs/dbraw/zinc/06/30/62/572063062.db2.gz GHQBVRIYVGNWPC-UHFFFAOYSA-N 0 0 138.170 0.641 10 0 ACAERN CO[C@@H]1C=C(Br)C(=O)N1 34184744 572063073 /nfs/dbraw/zinc/06/30/73/572063073.db2.gz DYHIQCRUAFJYHK-SCSAIBSYSA-N 0 0 192.012 0.368 10 0 ACAERN CC[C@H](F)[C@H]([NH3+])C(=O)[O-] 34182852 572063077 /nfs/dbraw/zinc/06/30/77/572063077.db2.gz FFBPWYMQRDXRER-IMJSIDKUSA-N 0 0 135.138 0.146 10 0 ACAERN CO[C@H]1NC(=O)[C@@]2(Cl)N=NC[C@@H]12 34184749 572063143 /nfs/dbraw/zinc/06/31/43/572063143.db2.gz CMAOXOMVQDERFP-RPDRRWSUSA-N 0 0 189.602 0.106 10 0 ACAERN O=C1N[C@@H]([C@@H](O)c2ccccc2)CO1 34195686 572063148 /nfs/dbraw/zinc/06/31/48/572063148.db2.gz NHYAJYRAUVMWNS-BDAKNGLRSA-N 0 0 193.202 0.828 10 0 ACAERN CCO[P@](C)(=O)CO 34188058 572063153 /nfs/dbraw/zinc/06/31/53/572063153.db2.gz YUVHRKSKBJHJQR-QMMMGPOBSA-N 0 0 138.103 0.881 10 0 ACAERN CC(C)(C)NC(=O)CF 34179264 572063163 /nfs/dbraw/zinc/06/31/63/572063163.db2.gz AYKGETMYUJMYNM-UHFFFAOYSA-N 0 0 133.166 0.871 10 0 ACAERN CC(C)(C)[C@@](C)(O)CO 34189573 572063183 /nfs/dbraw/zinc/06/31/83/572063183.db2.gz JOEVSHWHIUYQJN-ZETCQYMHSA-N 0 0 132.203 0.776 10 0 ACAERN O=C1N[C@@H]([C@H](O)c2ccccc2)CO1 34195688 572063189 /nfs/dbraw/zinc/06/31/89/572063189.db2.gz NHYAJYRAUVMWNS-RKDXNWHRSA-N 0 0 193.202 0.828 10 0 ACAERN CC(=O)Nc1nc2c([nH]1)CCC2 34179514 572063222 /nfs/dbraw/zinc/06/32/22/572063222.db2.gz RHCXVLKPJFPUCS-UHFFFAOYSA-N 0 0 165.196 0.857 10 0 ACAERN C/C(=C\C(=O)[O-])C[N@@H+]1CC[C@H](C[NH3+])C1 82604787 572063320 /nfs/dbraw/zinc/06/33/20/572063320.db2.gz OWGDUKOFPJXJJO-VGANXODHSA-N 0 0 198.266 0.298 10 0 ACAERN C[C@@]1(c2cccc(O)c2)NCC(=O)N1 42817591 572063460 /nfs/dbraw/zinc/06/34/60/572063460.db2.gz AHCKJYSIDIXPMU-SNVBAGLBSA-N 0 0 192.218 0.284 10 0 ACAERN C/C(=C\C(=O)[O-])C[N@@H+]1CCC[C@H]1CO 82604544 572063479 /nfs/dbraw/zinc/06/34/79/572063479.db2.gz UGCOHQSUDQEVIA-QRJSTWQJSA-N 0 0 199.250 0.474 10 0 ACAERN Cc1cc(C=O)c(C)n1CCC(N)=O 36747369 572063526 /nfs/dbraw/zinc/06/35/26/572063526.db2.gz UZZSDIOBQGBKAT-UHFFFAOYSA-N 0 0 194.234 0.793 10 0 ACAERN CCC(=O)Oc1cc[nH]c(=O)c1 34214279 572063595 /nfs/dbraw/zinc/06/35/95/572063595.db2.gz GRWPOYLXCXNXDM-UHFFFAOYSA-N 0 0 167.164 0.690 10 0 ACAERN COC(=O)c1cc2n[nH]nc2cc1N 219765925 572063572 /nfs/dbraw/zinc/06/35/72/572063572.db2.gz WGTCYJQGEDMHFT-UHFFFAOYSA-N 0 0 192.178 0.327 10 0 ACAERN CC(=O)O[C@@H]1C[C@H]2C[C@@H]1CC2=O 34200125 572063576 /nfs/dbraw/zinc/06/35/76/572063576.db2.gz YSWCSJWRZIDVAC-ZXFLCMHBSA-N 0 0 168.192 0.917 10 0 ACAERN C[C@H](CC(F)F)CN1CC(O)C1 687889963 572063579 /nfs/dbraw/zinc/06/35/79/572063579.db2.gz LMOHEVQYTQWZEJ-ZCFIWIBFSA-N 0 0 179.210 0.954 10 0 ACAERN CC[C@]1(c2ccccc2)NCC(=O)N1 42816716 572064428 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/nfs/dbraw/zinc/06/72/45/572067245.db2.gz JQFFCHWSCKYIAR-BQBZGAKWSA-N 0 0 158.197 0.709 10 0 ACAERN Nc1cc(OCCCCCO)ncn1 300924780 572067393 /nfs/dbraw/zinc/06/73/93/572067393.db2.gz QEJXFLHOXFYVMJ-UHFFFAOYSA-N 0 0 197.238 0.600 10 0 ACAERN Cc1nn(C)c(OCCCO)c1N 36749596 572067396 /nfs/dbraw/zinc/06/73/96/572067396.db2.gz ZWOLFQJYEUHWCD-UHFFFAOYSA-N 0 0 185.227 0.072 10 0 ACAERN Cc1cc(CO)cc(CO)c1O 34257524 572067402 /nfs/dbraw/zinc/06/74/02/572067402.db2.gz NSBGRQGYTRBWNG-UHFFFAOYSA-N 0 0 168.192 0.685 10 0 ACAERN CC(=O)O[C@H]1CCCO[C@@H]1O 34260817 572067489 /nfs/dbraw/zinc/06/74/89/572067489.db2.gz APGLFFCLNLYXTJ-BQBZGAKWSA-N 0 0 160.169 0.047 10 0 ACAERN CCCC[C@H](C)N1CC(=O)NC(=O)C1 82606041 572067490 /nfs/dbraw/zinc/06/74/90/572067490.db2.gz ISLWKZAGEGNDLU-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN OC[C@@]12CCC[C@@H](C1)OC2 196457721 572067512 /nfs/dbraw/zinc/06/75/12/572067512.db2.gz GMAMKSQOKSDKBV-JGVFFNPUSA-N 0 0 142.198 0.938 10 0 ACAERN CCC[C@@H](CC)N1CC(=O)NC(=O)C1 82606043 572067523 /nfs/dbraw/zinc/06/75/23/572067523.db2.gz NCKHFTOEJATVEE-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN OCCC[C@H]1COCCO1 34263519 572067527 /nfs/dbraw/zinc/06/75/27/572067527.db2.gz NFEYGSZYRUACMU-ZETCQYMHSA-N 0 0 146.186 0.174 10 0 ACAERN CCCC[C@H]1C[C@H](O)C(=O)O1 34267001 572067544 /nfs/dbraw/zinc/06/75/44/572067544.db2.gz JIOREDHZPRGFHI-BQBZGAKWSA-N 0 0 158.197 0.853 10 0 ACAERN O=C1CO[C@H]2CCC[C@H]12 34236545 572067582 /nfs/dbraw/zinc/06/75/82/572067582.db2.gz WSRYYNDXZJJHJA-VDTYLAMSSA-N 0 0 126.155 0.754 10 0 ACAERN CNc1nc(=O)c(C(C)(C)C)nn1C 34241378 572067592 /nfs/dbraw/zinc/06/75/92/572067592.db2.gz YOCQNPHGZYCAKB-UHFFFAOYSA-N 0 0 196.254 0.515 10 0 ACAERN Cc1cn(C(=O)N(C)C)cn1 34253833 572067606 /nfs/dbraw/zinc/06/76/06/572067606.db2.gz SJPPMWFYBQYDCV-UHFFFAOYSA-N 0 0 153.185 0.721 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1[C@H]2CC[C@@H]1CC(O)C2 82597817 572067647 /nfs/dbraw/zinc/06/76/47/572067647.db2.gz RFCSXDODWDMZOJ-JSXQXQAOSA-N 0 0 199.250 0.447 10 0 ACAERN 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82615214 572074993 /nfs/dbraw/zinc/07/49/93/572074993.db2.gz IIVNIBSKRWEVHR-VIFPVBQESA-N 0 0 196.250 0.639 10 0 ACAERN NC1=NC(=O)c2c(CO)cccc21 34346568 572074996 /nfs/dbraw/zinc/07/49/96/572074996.db2.gz HSUBHPZNDZSMNM-UHFFFAOYSA-N 0 0 176.175 0.038 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)S1 34338077 572074999 /nfs/dbraw/zinc/07/49/99/572074999.db2.gz LLGYDFJRYWBWSE-QWWZWVQMSA-N 0 0 131.200 0.584 10 0 ACAERN O=C1C[C@H]2CCC(=O)[C@@H]2C1 34346426 572075011 /nfs/dbraw/zinc/07/50/11/572075011.db2.gz NVDUZYGRMKVPTN-IYSWYEEDSA-N 0 0 138.166 0.945 10 0 ACAERN Nc1noc([C@H]2C[N@H+]3CCC[C@H]2C3)n1 34354606 572075018 /nfs/dbraw/zinc/07/50/18/572075018.db2.gz BAJVWDKUWWWTKV-BQBZGAKWSA-N 0 0 194.238 0.461 10 0 ACAERN O[C@H]1C[C@H]2CC[C@@H]1OC2 34349618 572075027 /nfs/dbraw/zinc/07/50/27/572075027.db2.gz FTZJTRSNTLVUSK-VQVTYTSYSA-N 0 0 128.171 0.546 10 0 ACAERN CC(=O)Oc1c(O)cc(O)cc1O 34335858 572075033 /nfs/dbraw/zinc/07/50/33/572075033.db2.gz FCHSERVXUNWACS-UHFFFAOYSA-N 0 0 184.147 0.729 10 0 ACAERN 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/nfs/dbraw/zinc/08/39/46/572083946.db2.gz JCJZYYMSYSBZSL-IUCAKERBSA-N 0 0 171.240 0.816 10 0 ACAERN C[C@@H](CC[C@@H](C)O)OC=O 34474370 572083666 /nfs/dbraw/zinc/08/36/66/572083666.db2.gz BHNKXOGOQQYZSV-RQJHMYQMSA-N 0 0 146.186 0.709 10 0 ACAERN CC(=O)NC(C)(C)C(C)=O 34454829 572083689 /nfs/dbraw/zinc/08/36/89/572083689.db2.gz XTAJVQQARALBKT-UHFFFAOYSA-N 0 0 143.186 0.490 10 0 ACAERN COC(C)(C)[C@H](O)Cn1cccn1 300931122 572083728 /nfs/dbraw/zinc/08/37/28/572083728.db2.gz FPHLUJYTVKYNCI-MRVPVSSYSA-N 0 0 184.239 0.669 10 0 ACAERN C[C@H](O)CC[C@H](C)OC=O 34474368 572083763 /nfs/dbraw/zinc/08/37/63/572083763.db2.gz BHNKXOGOQQYZSV-BQBZGAKWSA-N 0 0 146.186 0.709 10 0 ACAERN CC(=O)C[C@H]1CO1 34469168 572083778 /nfs/dbraw/zinc/08/37/78/572083778.db2.gz OCHYDAQZKQNNKU-YFKPBYRVSA-N 0 0 100.117 0.364 10 0 ACAERN CCOc1nc(OCCO)ccc1N 37077380 572083786 /nfs/dbraw/zinc/08/37/86/572083786.db2.gz YAEJHPZFYSPBSE-UHFFFAOYSA-N 0 0 198.222 0.434 10 0 ACAERN CC[C@@H](CO)OC(C)=O 34475605 572083841 /nfs/dbraw/zinc/08/38/41/572083841.db2.gz CEAFMKFVSIOXOA-LURJTMIESA-N 0 0 132.159 0.320 10 0 ACAERN CC1(C)C[C@H](C(N)=O)CCO1 16887872 572083863 /nfs/dbraw/zinc/08/38/63/572083863.db2.gz FHGCTSAFTLOSLO-ZCFIWIBFSA-N 0 0 157.213 0.677 10 0 ACAERN C[C@](N)(C(N)=O)C(F)(F)Cl 34455001 572083871 /nfs/dbraw/zinc/08/38/71/572083871.db2.gz ILPYAHAVYKOLOD-VKHMYHEASA-N 0 0 172.562 0.021 10 0 ACAERN Cc1ccc2c(=O)[nH]c(CO)nc2c1 34450073 572083924 /nfs/dbraw/zinc/08/39/24/572083924.db2.gz IDLHBWTWTLAGEW-UHFFFAOYSA-N 0 0 190.202 0.724 10 0 ACAERN CC(C)CO[C@H]1CCC(=O)N1 34462657 572084022 /nfs/dbraw/zinc/08/40/22/572084022.db2.gz NLPDEZBKVRTBIC-QMMMGPOBSA-N 0 0 157.213 0.895 10 0 ACAERN CSC(=S)n1cnc(N)n1 34469367 572084061 /nfs/dbraw/zinc/08/40/61/572084061.db2.gz DDLKVJZVLBSYCD-UHFFFAOYSA-N 0 0 174.254 0.356 10 0 ACAERN COC(=O)[C@H](O)C(C)(C)F 34476797 572084073 /nfs/dbraw/zinc/08/40/73/572084073.db2.gz ZYWUCOZGXHCKIK-BYPYZUCNSA-N 0 0 150.149 0.268 10 0 ACAERN CC1(C)C(=O)CC(=O)C(C)(C)C1O 34452315 572084096 /nfs/dbraw/zinc/08/40/96/572084096.db2.gz CNUWDXNKJPGISZ-UHFFFAOYSA-N 0 0 184.235 0.942 10 0 ACAERN CC1(C)OCC[C@H]2N1C(=O)[C@]2(C)CO 34476862 572084101 /nfs/dbraw/zinc/08/41/01/572084101.db2.gz UQXBBMDMWUPKOJ-GMSGAONNSA-N 0 0 199.250 0.352 10 0 ACAERN CN(CCCO)c1ncccc1N 300931102 572084111 /nfs/dbraw/zinc/08/41/11/572084111.db2.gz FOSTUTIXTNYBGC-UHFFFAOYSA-N 0 0 181.239 0.482 10 0 ACAERN CC1(C)OCC[C@@H]2N1C(=O)[C@]2(C)CO 34476861 572084134 /nfs/dbraw/zinc/08/41/34/572084134.db2.gz UQXBBMDMWUPKOJ-OIBJUYFYSA-N 0 0 199.250 0.352 10 0 ACAERN COc1cccc2c1NC(=O)[C@@H](O)C2 34455253 572084194 /nfs/dbraw/zinc/08/41/94/572084194.db2.gz QDGGADFXVKUAGK-ZETCQYMHSA-N 0 0 193.202 0.551 10 0 ACAERN C[N@H+](CCO)CCCCCC(=O)[O-] 82719840 572084219 /nfs/dbraw/zinc/08/42/19/572084219.db2.gz LKRHTUDXAUHRBK-UHFFFAOYSA-N 0 0 189.255 0.556 10 0 ACAERN O=C1C[C@@H](O)C[C@H](c2ccccc2)N1 34455219 572084225 /nfs/dbraw/zinc/08/42/25/572084225.db2.gz NLJIQHTXGKLHRV-VHSXEESVSA-N 0 0 191.230 0.999 10 0 ACAERN NCc1nc(CN2CCCC2)no1 16944018 572084243 /nfs/dbraw/zinc/08/42/43/572084243.db2.gz LSTGGJFLZIWVKK-UHFFFAOYSA-N 0 0 182.227 0.124 10 0 ACAERN CCOC(=O)N(C)Cc1ncc[nH]1 82687019 572084251 /nfs/dbraw/zinc/08/42/51/572084251.db2.gz ASVVMQSFUSXZGM-UHFFFAOYSA-N 0 0 183.211 0.998 10 0 ACAERN Nc1ncc(C(=O)C=O)cc1Cl 34452759 572084463 /nfs/dbraw/zinc/08/44/63/572084463.db2.gz PSVMQGGEARAZMK-UHFFFAOYSA-N 0 0 184.582 0.699 10 0 ACAERN CC1=CC(=O)OC(C)(C)[C@H]1O 34454885 572084295 /nfs/dbraw/zinc/08/42/95/572084295.db2.gz NUUQFPGBNRWFBW-ZETCQYMHSA-N 0 0 156.181 0.629 10 0 ACAERN COC(C)(C)[C@@H](O)Cn1cccn1 300931123 572084343 /nfs/dbraw/zinc/08/43/43/572084343.db2.gz FPHLUJYTVKYNCI-QMMMGPOBSA-N 0 0 184.239 0.669 10 0 ACAERN COc1cccc2c1NC(=O)[C@H](O)C2 34455252 572084677 /nfs/dbraw/zinc/08/46/77/572084677.db2.gz QDGGADFXVKUAGK-SSDOTTSWSA-N 0 0 193.202 0.551 10 0 ACAERN C[C@@H](O)CC[C@@H](C)OC=O 34474366 572084374 /nfs/dbraw/zinc/08/43/74/572084374.db2.gz BHNKXOGOQQYZSV-RNFRBKRXSA-N 0 0 146.186 0.709 10 0 ACAERN CC1(C)OCC[C@@H]2N1C(=O)[C@@]2(C)CO 34476863 572084382 /nfs/dbraw/zinc/08/43/82/572084382.db2.gz UQXBBMDMWUPKOJ-XVKPBYJWSA-N 0 0 199.250 0.352 10 0 ACAERN Cc1nccn1Cc1nc(CN)no1 16944111 572084399 /nfs/dbraw/zinc/08/43/99/572084399.db2.gz CIEOPFKWGPKLSX-UHFFFAOYSA-N 0 0 193.210 0.082 10 0 ACAERN Nc1nc(=O)[nH]cc1-c1ccncc1 34477089 572084461 /nfs/dbraw/zinc/08/44/61/572084461.db2.gz YBVPZICBQNINGQ-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN CCCOC(=O)Cn1cncn1 82699472 572084452 /nfs/dbraw/zinc/08/44/52/572084452.db2.gz MOGUJQIGCOSKQI-UHFFFAOYSA-N 0 0 169.184 0.231 10 0 ACAERN CCC[C@H](O)[C@H]1SCCNC1=O 34450045 572084514 /nfs/dbraw/zinc/08/45/14/572084514.db2.gz ZOAGSRIYFGEQGT-NKWVEPMBSA-N 0 0 189.280 0.379 10 0 ACAERN COC[C@@H](C)N(C)c1cncc(N)n1 82699120 572084520 /nfs/dbraw/zinc/08/45/20/572084520.db2.gz VOKAGQPWPYNPGS-SSDOTTSWSA-N 0 0 196.254 0.530 10 0 ACAERN CC(C)CO[C@@H]1CCC(=O)N1 34462656 572084544 /nfs/dbraw/zinc/08/45/44/572084544.db2.gz NLPDEZBKVRTBIC-MRVPVSSYSA-N 0 0 157.213 0.895 10 0 ACAERN C[C@H](O)CC[C@@H](C)OC=O 34474364 572084558 /nfs/dbraw/zinc/08/45/58/572084558.db2.gz BHNKXOGOQQYZSV-NKWVEPMBSA-N 0 0 146.186 0.709 10 0 ACAERN COC(=O)[C@@H](O)C(C)(C)F 34476796 572084599 /nfs/dbraw/zinc/08/45/99/572084599.db2.gz ZYWUCOZGXHCKIK-SCSAIBSYSA-N 0 0 150.149 0.268 10 0 ACAERN Cc1nc(-c2nc(C(N)=O)co2)co1 34450312 572084611 /nfs/dbraw/zinc/08/46/11/572084611.db2.gz OWPTWACIIOFDMG-UHFFFAOYSA-N 0 0 193.162 0.737 10 0 ACAERN CC(C)[C@]1(O)CC[C@@](C)(O)[C@H](O)C1 34455188 572084619 /nfs/dbraw/zinc/08/46/19/572084619.db2.gz RKROZYQLIWCOBD-BBBLOLIVSA-N 0 0 188.267 0.669 10 0 biogenic ACAERN CC(=O)/C(C)=C(\C)NN(C)C 34464925 572084626 /nfs/dbraw/zinc/08/46/26/572084626.db2.gz IOHWUIRCOQCYKB-VOTSOKGWSA-N 0 0 156.229 0.936 10 0 ACAERN CCN(C(C)C)S(=O)(=O)CC[NH3+] 37082273 572084651 /nfs/dbraw/zinc/08/46/51/572084651.db2.gz HBIACOIVTXKVHT-UHFFFAOYSA-N 0 0 194.300 0.005 10 0 ACAERN COC(C)(C)[C@@H](O)Cn1ccnc1 300932063 572084668 /nfs/dbraw/zinc/08/46/68/572084668.db2.gz FQGRGWZTYYVGEC-QMMMGPOBSA-N 0 0 184.239 0.669 10 0 ACAERN C[C@H](CC1CC1)NC(=O)c1cn[nH]n1 82693963 572084693 /nfs/dbraw/zinc/08/46/93/572084693.db2.gz XKXRFEWLSLVCJX-ZCFIWIBFSA-N 0 0 194.238 0.723 10 0 ACAERN CN(C)NCC(=O)NC1CCCC1 214896571 572084713 /nfs/dbraw/zinc/08/47/13/572084713.db2.gz LYIZJBHRYAFDIJ-UHFFFAOYSA-N 0 0 185.271 0.111 10 0 ACAERN CONC[C@H](O)c1cccc(OC)c1 82713319 572084786 /nfs/dbraw/zinc/08/47/86/572084786.db2.gz CFDLOWKJUKCKQG-JTQLQIEISA-N 0 0 197.234 0.880 10 0 ACAERN Cc1ccc(OCCO)c(C=O)n1 82687723 572084795 /nfs/dbraw/zinc/08/47/95/572084795.db2.gz LDENLKCMFOKCSI-UHFFFAOYSA-N 0 0 181.191 0.574 10 0 ACAERN C[C@@H]1NCCN(Cc2ccco2)C1=O 16944451 572084847 /nfs/dbraw/zinc/08/48/47/572084847.db2.gz LJHWUOLTAPJSER-QMMMGPOBSA-N 0 0 194.234 0.600 10 0 ACAERN C[C@@H](C(N)=O)[C@@H](O)c1ccccc1 34493988 572084882 /nfs/dbraw/zinc/08/48/82/572084882.db2.gz IRKVJAUEYRHXND-VXNVDRBHSA-N 0 0 179.219 0.841 10 0 ACAERN O=C(c1cn[nH]c1)c1ccncn1 34491094 572084909 /nfs/dbraw/zinc/08/49/09/572084909.db2.gz TUNMWEGYESTLNX-UHFFFAOYSA-N 0 0 174.163 0.431 10 0 ACAERN COC(=O)Nc1csn(C)c1=O 34480085 572084944 /nfs/dbraw/zinc/08/49/44/572084944.db2.gz ODRZYYMEGHTJBP-UHFFFAOYSA-N 0 0 188.208 0.625 10 0 ACAERN CCc1cc(=O)c(C(N)=O)c(CC)[nH]1 34492521 572085224 /nfs/dbraw/zinc/08/52/24/572085224.db2.gz DSSBIRLVHCIMSR-UHFFFAOYSA-N 0 0 194.234 0.599 10 0 ACAERN CC1(C)OC(=O)[C@]2(C)C(=O)NCC[C@H]12 34480641 572084963 /nfs/dbraw/zinc/08/49/63/572084963.db2.gz ZRMCVKJRZJKVNB-LDWIPMOCSA-N 0 0 197.234 0.464 10 0 ACAERN C[C@]12C[C@@]1(C)C2=O 34497151 572085047 /nfs/dbraw/zinc/08/50/47/572085047.db2.gz BQJFYWHBGZBCIJ-OLQVQODUSA-N 0 0 96.129 0.985 10 0 ACAERN Cc1ccc2c(=O)[nH][nH]c(=O)c2c1N 34484668 572085216 /nfs/dbraw/zinc/08/52/16/572085216.db2.gz SMZIIWKHPXVTGQ-UHFFFAOYSA-N 0 0 191.190 0.519 10 0 ACAERN O=Cc1cc(Cn2cccn2)on1 16943639 572085066 /nfs/dbraw/zinc/08/50/66/572085066.db2.gz GVFKYAYJYRQTPE-UHFFFAOYSA-N 0 0 177.163 0.732 10 0 ACAERN CC(=O)[C@]12CC[C@H](O)[C@H](CC1)C2=O 34479728 572085076 /nfs/dbraw/zinc/08/50/76/572085076.db2.gz UPSZIBPVNVAROJ-OYNCUSHFSA-N 0 0 182.219 0.696 10 0 ACAERN CC1(C)OCCC(=O)CO1 34493324 572085219 /nfs/dbraw/zinc/08/52/19/572085219.db2.gz CMBZJDYCDJAHJV-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN CON(C)C(=O)C[C@H](C)CCO 34479433 572085106 /nfs/dbraw/zinc/08/51/06/572085106.db2.gz ZVOLOBIESWSMCI-SSDOTTSWSA-N 0 0 175.228 0.415 10 0 ACAERN CCC(C)(C)[N@H+](C)C[C@@H](N)C(=O)[O-] 82687731 572085135 /nfs/dbraw/zinc/08/51/35/572085135.db2.gz WQCMZRUOSPMKFC-SSDOTTSWSA-N 0 0 188.271 0.519 10 0 ACAERN CC(=O)N[C@H]1CCO[C@@]12CCCCO2 34480784 572085142 /nfs/dbraw/zinc/08/51/42/572085142.db2.gz DDBPZQICKFKGEQ-UWVGGRQHSA-N 0 0 199.250 0.808 10 0 ACAERN CONC[C@@H](O)c1cccc(OC)c1 82713318 572085167 /nfs/dbraw/zinc/08/51/67/572085167.db2.gz CFDLOWKJUKCKQG-SNVBAGLBSA-N 0 0 197.234 0.880 10 0 ACAERN CCC[C@]1(O)C[C@@H]2CC(=O)C[C@@H]2[C@H]1O 34480727 572085196 /nfs/dbraw/zinc/08/51/96/572085196.db2.gz 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/nfs/dbraw/zinc/08/72/27/572087227.db2.gz ZPCMQCKUUBFECD-UHFFFAOYSA-N 0 0 183.207 0.954 10 0 ACAERN Oc1cccc2c1[C@@H](O)COC2 34497007 572087249 /nfs/dbraw/zinc/08/72/49/572087249.db2.gz GRLXVSRSTWJKSE-QMMMGPOBSA-N 0 0 166.176 0.956 10 0 ACAERN CCn1cc(CN2CC(CO)C2)cn1 84988626 572087289 /nfs/dbraw/zinc/08/72/89/572087289.db2.gz IHMJHZRIROIFER-UHFFFAOYSA-N 0 0 195.266 0.327 10 0 ACAERN O=Cc1noc(CN2CCCC2)n1 16944172 572087348 /nfs/dbraw/zinc/08/73/48/572087348.db2.gz FYIMFIWJDKLIIY-UHFFFAOYSA-N 0 0 181.195 0.478 10 0 ACAERN COC(OC)[C@@H](O)c1cncnc1 84989859 572087356 /nfs/dbraw/zinc/08/73/56/572087356.db2.gz APAMDAKIHHXQNZ-ZETCQYMHSA-N 0 0 184.195 0.129 10 0 ACAERN O=C(C[C@H]1CCCO1)N1CC(CO)C1 84986447 572087398 /nfs/dbraw/zinc/08/73/98/572087398.db2.gz HLPDJMPTRUDWKV-SECBINFHSA-N 0 0 199.250 0.006 10 0 ACAERN COC(OC)[C@@H](O)c1ccoc1 84989778 572087729 /nfs/dbraw/zinc/08/77/29/572087729.db2.gz HPRUZVHICQYDOW-ZETCQYMHSA-N 0 0 172.180 0.932 10 0 ACAERN CCNc1cnn(CCOC)c1 37090696 572087562 /nfs/dbraw/zinc/08/75/62/572087562.db2.gz NLUGNTYXLGWRGC-UHFFFAOYSA-N 0 0 169.228 0.961 10 0 ACAERN COC(OC)[C@H](O)c1ccoc1 84989775 572087580 /nfs/dbraw/zinc/08/75/80/572087580.db2.gz HPRUZVHICQYDOW-SSDOTTSWSA-N 0 0 172.180 0.932 10 0 ACAERN CC(=O)SC1CN(C(C)=O)C1 34579044 572096190 /nfs/dbraw/zinc/09/61/90/572096190.db2.gz AENQFVHCCWZTBD-UHFFFAOYSA-N 0 0 173.237 0.497 10 0 ACAERN O[C@@H]1C=CC2(CC1)OCCO2 34518915 572087740 /nfs/dbraw/zinc/08/77/40/572087740.db2.gz LIOGKTIHQWBLDV-SSDOTTSWSA-N 0 0 156.181 0.440 10 0 ACAERN CCn1cc(C)c(N)nc1=O 34498073 572087642 /nfs/dbraw/zinc/08/76/42/572087642.db2.gz RZSBPSHFIILPJP-UHFFFAOYSA-N 0 0 153.185 0.154 10 0 ACAERN C[C@@H](CO)C[C@](C)(C[NH3+])C(=O)[O-] 235123398 572087645 /nfs/dbraw/zinc/08/76/45/572087645.db2.gz AAMGXSIIYATYLB-HTRCEHHLSA-N 0 0 175.228 0.055 10 0 ACAERN COc1ccc([C@@H]2O[C@H]2C(N)=O)cc1 34500991 572087693 /nfs/dbraw/zinc/08/76/93/572087693.db2.gz PHIRCWWPENANBA-DTWKUNHWSA-N 0 0 193.202 0.620 10 0 ACAERN COc1c(CO)ccc2c1OCO2 34516841 572088136 /nfs/dbraw/zinc/08/81/36/572088136.db2.gz GPQNQOMACNAURT-UHFFFAOYSA-N 0 0 182.175 0.916 10 0 ACAERN CCOCc1nc(C=O)no1 16944202 572087943 /nfs/dbraw/zinc/08/79/43/572087943.db2.gz JWLFTNOZSLYDSL-UHFFFAOYSA-N 0 0 156.141 0.419 10 0 ACAERN C[C@@H]1SCC(=O)N1CCCO 34515165 572087966 /nfs/dbraw/zinc/08/79/66/572087966.db2.gz NWGPVKAKWOHYFX-LURJTMIESA-N 0 0 175.253 0.290 10 0 ACAERN CC(=O)N[C@H]1C=CO[C@@]12CCCCO2 34501427 572087974 /nfs/dbraw/zinc/08/79/74/572087974.db2.gz MOEFXFQPCGMFKA-UWVGGRQHSA-N 0 0 197.234 0.932 10 0 ACAERN COC(OC)[C@H](O)c1ccnn1C 84990002 572088148 /nfs/dbraw/zinc/08/81/48/572088148.db2.gz PLOKUCHZHVPBOL-SSDOTTSWSA-N 0 0 186.211 0.072 10 0 ACAERN CC(C)CC[C@@H](O)CO 34514924 572088021 /nfs/dbraw/zinc/08/80/21/572088021.db2.gz PTXXRZSKRORMHV-SSDOTTSWSA-N 0 0 132.203 0.776 10 0 ACAERN COC(OC)[C@H](O)C1CCOCC1 84990348 572088029 /nfs/dbraw/zinc/08/80/29/572088029.db2.gz KLZTZAQJUKESBN-MRVPVSSYSA-N 0 0 190.239 0.393 10 0 ACAERN CCN(C(=O)CC(C)=O)C1CC1 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34518993 572089094 /nfs/dbraw/zinc/08/90/94/572089094.db2.gz PTZVCSLGEUWCTQ-HAFWLYHUSA-N 0 0 168.192 0.775 10 0 ACAERN CC(=O)C[C@H]1OC(=O)C[C@@H]1C 34516206 572089129 /nfs/dbraw/zinc/08/91/29/572089129.db2.gz ICUBXQXKMCDGSZ-CAHLUQPWSA-N 0 0 156.181 0.917 10 0 ACAERN CO[C@@H]1CC[C@H](NC(N)=O)[C@@H](C)O1 34500596 572089166 /nfs/dbraw/zinc/08/91/66/572089166.db2.gz KZPJGGCRHYTWBR-VQVTYTSYSA-N 0 0 188.227 0.195 10 0 ACAERN C[C@@H]1C(=O)CCN2C(=O)CC[C@@H]12 34499252 572089195 /nfs/dbraw/zinc/08/91/95/572089195.db2.gz QNMCWMCVUAIAJO-BQBZGAKWSA-N 0 0 167.208 0.586 10 0 ACAERN O=c1[nH]cc(CC(F)(F)F)c(=O)[nH]1 34515425 572089221 /nfs/dbraw/zinc/08/92/21/572089221.db2.gz XYWQPAQYLFWFGA-UHFFFAOYSA-N 0 0 194.112 0.168 10 0 ACAERN COC(OC)[C@@H](O)Cc1ccccn1 84989819 572089250 /nfs/dbraw/zinc/08/92/50/572089250.db2.gz FLDIJGPSMVFTTG-VIFPVBQESA-N 0 0 197.234 0.604 10 0 ACAERN Nc1nc(N)c(F)c(Cl)n1 34498518 572089276 /nfs/dbraw/zinc/08/92/76/572089276.db2.gz LRQHYYHWMHCRQP-UHFFFAOYSA-N 0 0 162.555 0.434 10 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/nfs/dbraw/zinc/09/00/25/572090025.db2.gz AUSAUMDJSKOEGA-UHFFFAOYSA-N 0 0 162.196 0.918 10 0 ACAERN CC[S@](=O)NCCC[S@](C)=O 687782129 572090031 /nfs/dbraw/zinc/09/00/31/572090031.db2.gz QNBQKBZQCBBYDJ-QWRGUYRKSA-N 0 0 197.325 0.028 10 0 ACAERN CC[C@@H](C)[C@H]([NH3+])CS(=O)(=O)[O-] 34526907 572090034 /nfs/dbraw/zinc/09/00/34/572090034.db2.gz ADPGRPQUKQUAAO-PHDIDXHHSA-N 0 0 181.257 0.248 10 0 ACAERN CC[S@](=O)NCc1ccncn1 687781841 572090089 /nfs/dbraw/zinc/09/00/89/572090089.db2.gz GOPWSQLPZUOOFR-LBPRGKRZSA-N 0 0 185.252 0.250 10 0 ACAERN CNc1ncnc(NC)c1NC 34531128 572090119 /nfs/dbraw/zinc/09/01/19/572090119.db2.gz XSEYRWLJMIORJH-UHFFFAOYSA-N 0 0 167.216 0.602 10 0 ACAERN CCc1[nH]c(=O)[nH]c1CC 34529072 572090136 /nfs/dbraw/zinc/09/01/36/572090136.db2.gz JFJVJMOBLUHTNL-UHFFFAOYSA-N 0 0 140.186 0.828 10 0 ACAERN CC(C)C[C@H]([NH3+])CS(=O)(=O)[O-] 34526905 572090216 /nfs/dbraw/zinc/09/02/16/572090216.db2.gz OOPYVQHJARXFRN-LURJTMIESA-N 0 0 181.257 0.248 10 0 ACAERN CC[S@](=O)NCCC[S@@](C)=O 687782128 572090262 /nfs/dbraw/zinc/09/02/62/572090262.db2.gz QNBQKBZQCBBYDJ-MNOVXSKESA-N 0 0 197.325 0.028 10 0 ACAERN OCC1=CC1 34528597 572090320 /nfs/dbraw/zinc/09/03/20/572090320.db2.gz CXKXKAHHMPBRPT-UHFFFAOYSA-N 0 0 70.091 0.309 10 0 ACAERN CC(=O)Nc1ccc(C)oc1=O 34529626 572090351 /nfs/dbraw/zinc/09/03/51/572090351.db2.gz WWAFUNLAHRLRPF-UHFFFAOYSA-N 0 0 167.164 0.907 10 0 ACAERN COC(=O)CCCNN(C)C 214908597 572090364 /nfs/dbraw/zinc/09/03/64/572090364.db2.gz HAIQBSYJKIVZDJ-UHFFFAOYSA-N 0 0 160.217 0.006 10 0 ACAERN O=C1NN=C(C(F)(F)F)C1=O 34538646 572090389 /nfs/dbraw/zinc/09/03/89/572090389.db2.gz CBRHECJEAOHFGU-UHFFFAOYSA-N 0 0 166.058 0.444 10 0 ACAERN c1cncc([C@H]2ON=C3NCCN32)c1 34534457 572090460 /nfs/dbraw/zinc/09/04/60/572090460.db2.gz UZBSPDGYMABPMI-MRVPVSSYSA-N 0 0 190.206 0.287 10 0 ACAERN O=C1CCCC12OCCO2 34539850 572090469 /nfs/dbraw/zinc/09/04/69/572090469.db2.gz LNIPJFHTIFYNKH-UHFFFAOYSA-N 0 0 142.154 0.483 10 0 ACAERN c1cncc([C@@H]2ON=C3NCCN32)c1 34534459 572090483 /nfs/dbraw/zinc/09/04/83/572090483.db2.gz UZBSPDGYMABPMI-QMMMGPOBSA-N 0 0 190.206 0.287 10 0 ACAERN CCC[C@@H]1O[C@H]1[C@@H](C)O 34528847 572090543 /nfs/dbraw/zinc/09/05/43/572090543.db2.gz HTMRVZFZWGFEOT-VQVTYTSYSA-N 0 0 130.187 0.935 10 0 ACAERN CNc1nc(C)cn1-c1ccn(C)n1 234527288 572090587 /nfs/dbraw/zinc/09/05/87/572090587.db2.gz DOEHDJPNAVYFFY-UHFFFAOYSA-N 0 0 191.238 0.956 10 0 ACAERN CC[S@@](=O)CCN[S@](=O)CC 687781842 572090612 /nfs/dbraw/zinc/09/06/12/572090612.db2.gz GPOBPLMNIDFMAJ-GHMZBOCLSA-N 0 0 197.325 0.028 10 0 ACAERN C[C@@]1(O)C[C@H]1CCO 34530430 572090639 /nfs/dbraw/zinc/09/06/39/572090639.db2.gz SLMWMBNCQYILRX-PHDIDXHHSA-N 0 0 116.160 0.140 10 0 ACAERN CC[S@@](=O)CCN[S@@](=O)CC 687781843 572090683 /nfs/dbraw/zinc/09/06/83/572090683.db2.gz GPOBPLMNIDFMAJ-MNOVXSKESA-N 0 0 197.325 0.028 10 0 ACAERN Nc1cc(NCCO)ccc1O 34538251 572090686 /nfs/dbraw/zinc/09/06/86/572090686.db2.gz XPRLHMHGYOTAPD-UHFFFAOYSA-N 0 0 168.196 0.379 10 0 ACAERN C/C=C/C[C@@H](O)CO 34539605 572090712 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572098839 /nfs/dbraw/zinc/09/88/39/572098839.db2.gz LEBRFOPUPCQFOD-JGVFFNPUSA-N 0 0 188.271 0.389 10 0 ACAERN CC[C@@H]([NH2+][C@@H]1CCN(C)C1)C(=O)[O-] 82758255 572098872 /nfs/dbraw/zinc/09/88/72/572098872.db2.gz HRAKXZPKQILYJL-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)Cc1oc(=O)[nH]c1CO 34596572 572098889 /nfs/dbraw/zinc/09/88/89/572098889.db2.gz VKELRJGACUZMHZ-UHFFFAOYSA-N 0 0 171.196 0.659 10 0 ACAERN O=C1CCCCC[C@H](CO)N1 34588806 572098900 /nfs/dbraw/zinc/09/89/00/572098900.db2.gz HIGCWSRYJUQSBG-SSDOTTSWSA-N 0 0 157.213 0.428 10 0 ACAERN CC1(C)C(=O)CC[C@@H]1CO 34596262 572098907 /nfs/dbraw/zinc/09/89/07/572098907.db2.gz OJBIHPPOOFJQOO-ZCFIWIBFSA-N 0 0 142.198 0.984 10 0 ACAERN CCOC(=O)[C@@H](CC)NC[C@H](C)O 82757939 572098928 /nfs/dbraw/zinc/09/89/28/572098928.db2.gz FYBNSWMIXBYGPO-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN [NH3+][C@H]1C=C([P@@](=O)([O-])O)CCC1 34589284 572098964 /nfs/dbraw/zinc/09/89/64/572098964.db2.gz IVLQAQSWRDYMOC-RXMQYKEDSA-N 0 0 177.140 0.559 10 0 ACAERN 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/nfs/dbraw/zinc/10/31/61/572103161.db2.gz UFSGVAQXIVGWJV-MRVPVSSYSA-N 0 0 190.287 0.229 10 0 ACAERN O=c1ccccc(CO)c1O 34628479 572103164 /nfs/dbraw/zinc/10/31/64/572103164.db2.gz KWPWODUIKMMSBG-UHFFFAOYSA-N 0 0 152.149 0.245 10 0 ACAERN CCCCCO[C@@H](C[NH3+])C(=O)[O-] 82776022 572107490 /nfs/dbraw/zinc/10/74/90/572107490.db2.gz NYTJGBJSIFOEPZ-ZETCQYMHSA-N 0 0 175.228 0.605 10 0 ACAERN OC[C@@]12CC[C@@H](C1)OC2 34626714 572103521 /nfs/dbraw/zinc/10/35/21/572103521.db2.gz WIQFMCFXISMDSL-NKWVEPMBSA-N 0 0 128.171 0.548 10 0 ACAERN C[N@@H+]1[C@@H]2CC[C@H](C(=O)[O-])[C@H]1CC2 17352195 572103526 /nfs/dbraw/zinc/10/35/26/572103526.db2.gz TXSARNVUDNBDKR-GJMOJQLCSA-N 0 0 169.224 0.944 10 0 ACAERN Cc1cc(=S)n(C)c(=O)n1C 34621965 572103555 /nfs/dbraw/zinc/10/35/55/572103555.db2.gz AZPSFFDYQHBITE-UHFFFAOYSA-N 0 0 170.237 0.762 10 0 ACAERN CCC(C)(C)NC(=O)CNN(C)C 214974986 572103575 /nfs/dbraw/zinc/10/35/75/572103575.db2.gz XUGKREGADQWTOQ-UHFFFAOYSA-N 0 0 187.287 0.357 10 0 ACAERN 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/nfs/dbraw/zinc/10/42/39/572104239.db2.gz AWHHZFPCGYSPSL-SVRRBLITSA-N 0 0 170.212 0.726 10 0 ACAERN C[C@]1(O)CCC(=O)C1 34722175 572104242 /nfs/dbraw/zinc/10/42/42/572104242.db2.gz GZSGPBPXZYVRPH-LURJTMIESA-N 0 0 114.144 0.490 10 0 ACAERN CCOCC[C@H](O)c1cn[nH]c1 687782816 572104253 /nfs/dbraw/zinc/10/42/53/572104253.db2.gz QWGYIAAFHMNJHQ-QMMMGPOBSA-N 0 0 170.212 0.870 10 0 ACAERN O=C1Cc2c(O)ccc(O)c21 34741074 572104289 /nfs/dbraw/zinc/10/42/89/572104289.db2.gz BKBYSQQXQCYRPE-UHFFFAOYSA-N 0 0 150.133 0.837 10 0 ACAERN O[C@@H](c1cc[nH]n1)c1ccc[nH]1 687782633 572104318 /nfs/dbraw/zinc/10/43/18/572104318.db2.gz VREWQADZEIRBNT-MRVPVSSYSA-N 0 0 163.180 0.820 10 0 ACAERN C[C@H]([NH3+])[C@H](C(=O)[O-])C(F)(F)F 17406454 572104341 /nfs/dbraw/zinc/10/43/41/572104341.db2.gz HOBHPANMCMIOQQ-STHAYSLISA-N 0 0 171.118 0.597 10 0 ACAERN Cc1cccc(C(=O)NCO)c1 34742039 572104359 /nfs/dbraw/zinc/10/43/59/572104359.db2.gz MKMJWUYPAPQQGO-UHFFFAOYSA-N 0 0 165.192 0.675 10 0 ACAERN N#CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 34722914 572104390 /nfs/dbraw/zinc/10/43/90/572104390.db2.gz LVWBPDALRPYQBI-KNVOCYPGSA-N 0 0 176.175 0.419 10 0 ACAERN COC[C@](C)([NH3+])c1c(C)cnn1C 687782746 572104397 /nfs/dbraw/zinc/10/43/97/572104397.db2.gz OLKXKUVSTGJEAJ-VIFPVBQESA-N 0 0 183.255 0.549 10 0 ACAERN CC[C@H]1[NH2+][C@H](C(=O)[O-])Cc2nc[nH]c21 71478771 572104407 /nfs/dbraw/zinc/10/44/07/572104407.db2.gz GWPJNOGARJCNDK-VDTYLAMSSA-N 0 0 195.222 0.460 10 0 ACAERN COC[C@@](C)([NH3+])c1c(C)cnn1C 687782745 572104443 /nfs/dbraw/zinc/10/44/43/572104443.db2.gz OLKXKUVSTGJEAJ-SECBINFHSA-N 0 0 183.255 0.549 10 0 ACAERN CC(C)([NH3+])C(F)(F)CC(=O)[O-] 17414690 572104451 /nfs/dbraw/zinc/10/44/51/572104451.db2.gz YVVIPOMUSRYETR-UHFFFAOYSA-N 0 0 167.155 0.834 10 0 ACAERN CC(=O)NC(=O)CC(F)(F)F 17409707 572104472 /nfs/dbraw/zinc/10/44/72/572104472.db2.gz XBBGSYBVXVLTKR-UHFFFAOYSA-N 0 0 169.102 0.602 10 0 ACAERN CC(=O)[C@@H](C(N)=O)C(F)(F)F 17406955 572104475 /nfs/dbraw/zinc/10/44/75/572104475.db2.gz RRJUQIDBSCRJEL-VKHMYHEASA-N 0 0 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/nfs/dbraw/zinc/10/48/14/572104814.db2.gz MEPSWGJJMNJKQN-UHFFFAOYSA-N 0 0 159.185 0.204 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1cn[nH]c1 687782660 572104871 /nfs/dbraw/zinc/10/48/71/572104871.db2.gz AWHHZFPCGYSPSL-HTRCEHHLSA-N 0 0 170.212 0.726 10 0 ACAERN CC(=O)CC(C)(C)OC(N)=O 17412685 572104906 /nfs/dbraw/zinc/10/49/06/572104906.db2.gz XVHDUFJQNRDKBD-UHFFFAOYSA-N 0 0 159.185 0.839 10 0 ACAERN CCO[C@H](C)C[C@](C)([NH2+]C)C(=O)[O-] 82801993 572104998 /nfs/dbraw/zinc/10/49/98/572104998.db2.gz ZLAZPMQMTJWIRY-APPZFPTMSA-N 0 0 189.255 0.864 10 0 ACAERN CC(C)(C)NC(=O)NC(N)=O 17409802 572105014 /nfs/dbraw/zinc/10/50/14/572105014.db2.gz MEOHVIMEAYWYKR-UHFFFAOYSA-N 0 0 159.189 0.163 10 0 ACAERN C[C@](O)(CC(N)=O)C(F)(F)F 17414563 572105018 /nfs/dbraw/zinc/10/50/18/572105018.db2.gz FTCFWGJUBWWKGP-BYPYZUCNSA-N 0 0 171.118 0.175 10 0 ACAERN C/C=C/C=C/[C@@H](O)CCO 34741355 572105020 /nfs/dbraw/zinc/10/50/20/572105020.db2.gz YQDJBXWLGMGBRM-BTFIKXILSA-N 0 0 142.198 0.862 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1O 34722191 572105109 /nfs/dbraw/zinc/10/51/09/572105109.db2.gz DLDFIQIZEHEKKO-UHNVWZDZSA-N 0 0 114.144 0.346 10 0 ACAERN C[C@@](O)(CC(N)=O)C(F)(F)F 17414561 572105131 /nfs/dbraw/zinc/10/51/31/572105131.db2.gz FTCFWGJUBWWKGP-SCSAIBSYSA-N 0 0 171.118 0.175 10 0 ACAERN OC[C@H]1CCC[C@@H](O)C1 34729624 572105085 /nfs/dbraw/zinc/10/50/85/572105085.db2.gz PFXRPUFYSLHDMF-NKWVEPMBSA-N 0 0 130.187 0.530 10 0 ACAERN C[C@@H](O)CC(C)(O)C[C@@H](C)O 17411896 572105165 /nfs/dbraw/zinc/10/51/65/572105165.db2.gz BPPPAPGRJOWZDG-RNFRBKRXSA-N 0 0 162.229 0.279 10 0 ACAERN CCN1C=CCC1=O 34742227 572105169 /nfs/dbraw/zinc/10/51/69/572105169.db2.gz KJKQGACOJQCVIN-UHFFFAOYSA-N 0 0 111.144 0.752 10 0 ACAERN C/C=C/C=C/[C@H](O)CCO 34741354 572105176 /nfs/dbraw/zinc/10/51/76/572105176.db2.gz YQDJBXWLGMGBRM-YURWMZSRSA-N 0 0 142.198 0.862 10 0 ACAERN Cc1nnc2c(c(N)nn2C)c1C 43214884 572105555 /nfs/dbraw/zinc/10/55/55/572105555.db2.gz FBQIKIFMPOUIAG-UHFFFAOYSA-N 0 0 177.211 0.562 10 0 ACAERN CC(=O)[C@H](C(N)=O)C(F)(F)F 17406957 572105295 /nfs/dbraw/zinc/10/52/95/572105295.db2.gz RRJUQIDBSCRJEL-GSVOUGTGSA-N 0 0 169.102 0.239 10 0 ACAERN [NH3+]C[C@H]([NH2+]CC1(C2CC2)CC1)C(=O)[O-] 300937634 572105334 /nfs/dbraw/zinc/10/53/34/572105334.db2.gz DKUPEZMIJSNQBZ-QMMMGPOBSA-N 0 0 198.266 0.178 10 0 ACAERN COC[C@H](C)[C@H](O)c1cnn(C)c1N 687782760 572105388 /nfs/dbraw/zinc/10/53/88/572105388.db2.gz KDGJQFUOBFAVPL-XPUUQOCRSA-N 0 0 199.254 0.318 10 0 ACAERN CC[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2nc[nH]c21 71478773 572105396 /nfs/dbraw/zinc/10/53/96/572105396.db2.gz GWPJNOGARJCNDK-FSPLSTOPSA-N 0 0 195.222 0.460 10 0 ACAERN CC(O)=CC(=O)CC(C)(C)O 17409490 572105398 /nfs/dbraw/zinc/10/53/98/572105398.db2.gz UZVSKYLCYXYFPU-UHFFFAOYSA-N 0 0 158.197 0.696 10 0 ACAERN C[C@@H](O)CC(=O)NC(C)(C)C 17409354 572105406 /nfs/dbraw/zinc/10/54/06/572105406.db2.gz YNDXRCKFGHLFIP-ZCFIWIBFSA-N 0 0 159.229 0.672 10 0 ACAERN O=C1C[C@@H]2C[C@@H](C[C@H]2O)O1 34725439 572105425 /nfs/dbraw/zinc/10/54/25/572105425.db2.gz VVJXWIDRMRHUFM-HCWXCVPCSA-N 0 0 142.154 0.073 10 0 ACAERN O=C1C[C@@H]2CCN3C(=O)C[C@H](C1)[C@H]23 34741184 572105457 /nfs/dbraw/zinc/10/54/57/572105457.db2.gz RMUQXIUMOGKIRB-BYULHYEWSA-N 0 0 179.219 0.586 10 0 ACAERN CC1(C)C[C@@](C)(O)CC(=O)N1 17419048 572105461 /nfs/dbraw/zinc/10/54/61/572105461.db2.gz LINLBKJKQAFCKI-QMMMGPOBSA-N 0 0 157.213 0.426 10 0 ACAERN OC[C@H]1CCC[C@H](O)C1 34729628 572105485 /nfs/dbraw/zinc/10/54/85/572105485.db2.gz PFXRPUFYSLHDMF-BQBZGAKWSA-N 0 0 130.187 0.530 10 0 ACAERN Cn1ccc(=O)c(O)c1F 43208604 572105490 /nfs/dbraw/zinc/10/54/90/572105490.db2.gz MLAOOSRHRBRHIZ-UHFFFAOYSA-N 0 0 143.117 0.230 10 0 ACAERN C[C@@H]1C(=O)CC[C@]1(C)O 34722151 572105491 /nfs/dbraw/zinc/10/54/91/572105491.db2.gz RAFVNMSVUJWSIH-VDTYLAMSSA-N 0 0 128.171 0.736 10 0 ACAERN CCCNC(=O)N[C@H](C)c1ncon1 398311944 572105493 /nfs/dbraw/zinc/10/54/93/572105493.db2.gz LRMHPZIUGFWOMO-ZCFIWIBFSA-N 0 0 198.226 0.840 10 0 ACAERN C[C@H]1C(=O)CC[C@@]1(C)O 34722149 572105499 /nfs/dbraw/zinc/10/54/99/572105499.db2.gz RAFVNMSVUJWSIH-CAHLUQPWSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@H]1C(=O)CC[C@]1(C)O 34722153 572105531 /nfs/dbraw/zinc/10/55/31/572105531.db2.gz RAFVNMSVUJWSIH-FSPLSTOPSA-N 0 0 128.171 0.736 10 0 ACAERN CCOCC[C@@H](O)c1cn[nH]c1 687782815 572105546 /nfs/dbraw/zinc/10/55/46/572105546.db2.gz QWGYIAAFHMNJHQ-MRVPVSSYSA-N 0 0 170.212 0.870 10 0 ACAERN Nc1ccc2c(c1)NCC(=O)O2 34727166 572105568 /nfs/dbraw/zinc/10/55/68/572105568.db2.gz MOXFIPZBVNXWGP-UHFFFAOYSA-N 0 0 164.164 0.600 10 0 ACAERN COC[C@H](C)[C@@H](O)c1cnn(C)c1N 687782757 572105575 /nfs/dbraw/zinc/10/55/75/572105575.db2.gz KDGJQFUOBFAVPL-POYBYMJQSA-N 0 0 199.254 0.318 10 0 ACAERN CCn1ccc(=O)c(O)c1F 43208603 572105591 /nfs/dbraw/zinc/10/55/91/572105591.db2.gz IYGZLFUVLRXWTI-UHFFFAOYSA-N 0 0 157.144 0.713 10 0 ACAERN NC(=S)Nc1ncnc2[nH]cnc12 34690539 572105613 /nfs/dbraw/zinc/10/56/13/572105613.db2.gz OITJVOYMXMQATG-UHFFFAOYSA-N 0 0 194.223 0.008 10 0 ACAERN [NH3+]C[C@@H]([NH2+]CC1(C2CC2)CC1)C(=O)[O-] 300937631 572105623 /nfs/dbraw/zinc/10/56/23/572105623.db2.gz DKUPEZMIJSNQBZ-MRVPVSSYSA-N 0 0 198.266 0.178 10 0 ACAERN CC[N@@H+]1CCO[C@H](C)[C@@H]1CC(=O)[O-] 71478252 572105648 /nfs/dbraw/zinc/10/56/48/572105648.db2.gz CHBVJEGDXNFGNG-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN O=C1NCO[C@H]2CCC[C@@H]12 34741022 572105665 /nfs/dbraw/zinc/10/56/65/572105665.db2.gz ZAXPSCIJGITCPB-RITPCOANSA-N 0 0 141.170 0.259 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1O 34722193 572105760 /nfs/dbraw/zinc/10/57/60/572105760.db2.gz DLDFIQIZEHEKKO-WHFBIAKZSA-N 0 0 114.144 0.346 10 0 ACAERN CC1(C)[C@@H]2CC[C@@]1([C@@H]1CO1)C(=O)[C@@H]2O 43199218 572105766 /nfs/dbraw/zinc/10/57/66/572105766.db2.gz DVAYPMQEZWPCRW-FBSDJGSXSA-N 0 0 196.246 0.751 10 0 ACAERN CC(C)[C@@H](O)C(C)(C)C(N)=O 17484467 572105827 /nfs/dbraw/zinc/10/58/27/572105827.db2.gz NEDAPQCBLYSKRZ-ZCFIWIBFSA-N 0 0 159.229 0.515 10 0 ACAERN CO[C@@H](C[NH3+])c1cnsc1 712891631 572105830 /nfs/dbraw/zinc/10/58/30/572105830.db2.gz YDJBKVCDPODVNM-LURJTMIESA-N 0 0 158.226 0.789 10 0 ACAERN OC[C@@H]1CCC[C@@H](O)C1 34729626 572105864 /nfs/dbraw/zinc/10/58/64/572105864.db2.gz PFXRPUFYSLHDMF-RNFRBKRXSA-N 0 0 130.187 0.530 10 0 ACAERN CO[C@H](C[NH3+])c1cnsc1 712891632 572105868 /nfs/dbraw/zinc/10/58/68/572105868.db2.gz YDJBKVCDPODVNM-ZCFIWIBFSA-N 0 0 158.226 0.789 10 0 ACAERN CN[C@](C)(C[C@@H](C)OC)C(=O)OC 82801965 572105889 /nfs/dbraw/zinc/10/58/89/572105889.db2.gz RCZQMXQNTXPVAJ-VXNVDRBHSA-N 0 0 189.255 0.563 10 0 ACAERN OC[C@@H]1CCC[C@H](O)C1 34729631 572105890 /nfs/dbraw/zinc/10/58/90/572105890.db2.gz PFXRPUFYSLHDMF-RQJHMYQMSA-N 0 0 130.187 0.530 10 0 ACAERN CC[C@H](OC)OC[C@H](C)O 34729565 572105893 /nfs/dbraw/zinc/10/58/93/572105893.db2.gz DDGOBKXYBBVSMY-NKWVEPMBSA-N 0 0 148.202 0.766 10 0 ACAERN CC[C@H](NN)[C@@H]1CSCC[N@@H+]1C 234051494 572105981 /nfs/dbraw/zinc/10/59/81/572105981.db2.gz MZTVDDHCGCQXLT-YUMQZZPRSA-N 0 0 189.328 0.276 10 0 ACAERN CC[C@@H]1[NH2+][C@@H](C(=O)[O-])Cc2nc[nH]c21 71478770 572105987 /nfs/dbraw/zinc/10/59/87/572105987.db2.gz GWPJNOGARJCNDK-CAHLUQPWSA-N 0 0 195.222 0.460 10 0 ACAERN CC(=O)N(C)C(C)(C)C(C)=O 17489378 572106000 /nfs/dbraw/zinc/10/60/00/572106000.db2.gz GKRMFUSCVHGQQJ-UHFFFAOYSA-N 0 0 157.213 0.832 10 0 ACAERN C[NH2+][C@H](CCC(C)C)c1nnnn1C 687918749 572106009 /nfs/dbraw/zinc/10/60/09/572106009.db2.gz CTTLGYBMWBGEAH-MRVPVSSYSA-N 0 0 197.286 0.907 10 0 ACAERN CCc1c(C)nc(N)n(CC)c1=O 34759264 572107510 /nfs/dbraw/zinc/10/75/10/572107510.db2.gz BKIGMBKKKHQCGW-UHFFFAOYSA-N 0 0 181.239 0.716 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])C(C)(C)OC 17577746 572107511 /nfs/dbraw/zinc/10/75/11/572107511.db2.gz FZOCKGBAZRDMKC-RXMQYKEDSA-N 0 0 161.201 0.084 10 0 ACAERN CC(=O)[C@](C)(O)[C@H](O)C(C)C 17485168 572106044 /nfs/dbraw/zinc/10/60/44/572106044.db2.gz AIUXVDCAPTYWHZ-SFYZADRCSA-N 0 0 160.213 0.343 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1cnn(C)c1N 687782755 572106068 /nfs/dbraw/zinc/10/60/68/572106068.db2.gz KDGJQFUOBFAVPL-HTRCEHHLSA-N 0 0 199.254 0.318 10 0 ACAERN COc1cc(OC)n(C)n1 34742534 572106104 /nfs/dbraw/zinc/10/61/04/572106104.db2.gz GJUYKYPLMLGFPW-UHFFFAOYSA-N 0 0 142.158 0.437 10 0 ACAERN CC(=O)[C@](C)(O)[C@@H](O)C(C)C 17485169 572106113 /nfs/dbraw/zinc/10/61/13/572106113.db2.gz AIUXVDCAPTYWHZ-YUMQZZPRSA-N 0 0 160.213 0.343 10 0 ACAERN Nc1nc(Cl)c2[nH]c(N)nc2n1 34752853 572107460 /nfs/dbraw/zinc/10/74/60/572107460.db2.gz SNOMACHSHFDZGU-UHFFFAOYSA-N 0 0 184.590 0.171 10 0 ACAERN Cc1cc(C)n([C@@H](CC[NH3+])C(=O)[O-])n1 82775804 572107461 /nfs/dbraw/zinc/10/74/61/572107461.db2.gz IWOKIMNQWPEFBC-QMMMGPOBSA-N 0 0 197.238 0.474 10 0 ACAERN C[NH2+][C@@H](CCC(C)C)c1nnnn1C 687918752 572106160 /nfs/dbraw/zinc/10/61/60/572106160.db2.gz CTTLGYBMWBGEAH-QMMMGPOBSA-N 0 0 197.286 0.907 10 0 ACAERN CC(C)[S@@](=O)NCCF 687783453 572106224 /nfs/dbraw/zinc/10/62/24/572106224.db2.gz ZTTLPSHTBLKFQE-SECBINFHSA-N 0 0 153.222 0.618 10 0 ACAERN CC[N@@H+]1CCO[C@@H](C)[C@@H]1CC(=O)[O-] 71478254 572106248 /nfs/dbraw/zinc/10/62/48/572106248.db2.gz CHBVJEGDXNFGNG-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN CN[C@](C)(C[C@H](C)OC)C(=O)OC 82801964 572106258 /nfs/dbraw/zinc/10/62/58/572106258.db2.gz RCZQMXQNTXPVAJ-IONNQARKSA-N 0 0 189.255 0.563 10 0 ACAERN CC(C)[S@](=O)NCCF 687783454 572106261 /nfs/dbraw/zinc/10/62/61/572106261.db2.gz ZTTLPSHTBLKFQE-VIFPVBQESA-N 0 0 153.222 0.618 10 0 ACAERN COC[C@@H](C)[C@H](O)c1cnn(C)c1N 687782759 572106271 /nfs/dbraw/zinc/10/62/71/572106271.db2.gz KDGJQFUOBFAVPL-SVRRBLITSA-N 0 0 199.254 0.318 10 0 ACAERN CC(=O)[C@@](C)(O)[C@@H](O)C(C)C 17485171 572106330 /nfs/dbraw/zinc/10/63/30/572106330.db2.gz AIUXVDCAPTYWHZ-JGVFFNPUSA-N 0 0 160.213 0.343 10 0 ACAERN CC[C@H](OC)OC[C@@H](C)O 34729559 572106341 /nfs/dbraw/zinc/10/63/41/572106341.db2.gz DDGOBKXYBBVSMY-RNFRBKRXSA-N 0 0 148.202 0.766 10 0 ACAERN C[C@@]1(O)CCC(=O)C1 34722177 572106355 /nfs/dbraw/zinc/10/63/55/572106355.db2.gz GZSGPBPXZYVRPH-ZCFIWIBFSA-N 0 0 114.144 0.490 10 0 ACAERN O=Cc1n[nH]c(=O)c2ccccc12 34730413 572106359 /nfs/dbraw/zinc/10/63/59/572106359.db2.gz PBJJLZYNPLMYDZ-UHFFFAOYSA-N 0 0 174.159 0.736 10 0 ACAERN CC[C@@H](OC)OC[C@H](C)O 34729562 572106376 /nfs/dbraw/zinc/10/63/76/572106376.db2.gz DDGOBKXYBBVSMY-BQBZGAKWSA-N 0 0 148.202 0.766 10 0 ACAERN CC[C@H]1[NH2+][C@@H](C(=O)[O-])Cc2nc[nH]c21 71478769 572106380 /nfs/dbraw/zinc/10/63/80/572106380.db2.gz GWPJNOGARJCNDK-IYSWYEEDSA-N 0 0 195.222 0.460 10 0 ACAERN C[C@@H]1C(=O)CC[C@@]1(C)O 34722147 572106381 /nfs/dbraw/zinc/10/63/81/572106381.db2.gz RAFVNMSVUJWSIH-IYSWYEEDSA-N 0 0 128.171 0.736 10 0 ACAERN CC[C@@H](OC)OC[C@@H](C)O 34729556 572106401 /nfs/dbraw/zinc/10/64/01/572106401.db2.gz DDGOBKXYBBVSMY-RQJHMYQMSA-N 0 0 148.202 0.766 10 0 ACAERN CC(C)[C@H](O)C(C)(C)C(N)=O 17484468 572106404 /nfs/dbraw/zinc/10/64/04/572106404.db2.gz NEDAPQCBLYSKRZ-LURJTMIESA-N 0 0 159.229 0.515 10 0 ACAERN Nc1ccn2c1COCC2 26046647 572106420 /nfs/dbraw/zinc/10/64/20/572106420.db2.gz MRJIPAJUOPWKCX-UHFFFAOYSA-N 0 0 138.170 0.601 10 0 ACAERN CCOCCCN1CCC(=O)C1 37240012 572106422 /nfs/dbraw/zinc/10/64/22/572106422.db2.gz ORENTJVXEZYPAL-UHFFFAOYSA-N 0 0 171.240 0.688 10 0 ACAERN O=C1CC[C@@H]2[C@H]1[C@@H]1CC[C@H]2[C@H]1O 34741232 572106528 /nfs/dbraw/zinc/10/65/28/572106528.db2.gz NVXHAHNYGGMRJR-GWUDXMQCSA-N 0 0 166.220 0.982 10 0 ACAERN Cc1noc2c1OCCN2 26059299 572106530 /nfs/dbraw/zinc/10/65/30/572106530.db2.gz MUACJVAGXXUEEA-UHFFFAOYSA-N 0 0 140.142 0.787 10 0 ACAERN O=C1NCO[C@H]2CCCC[C@@H]12 34741023 572106574 /nfs/dbraw/zinc/10/65/74/572106574.db2.gz FZRGCWLPQBGZBL-RQJHMYQMSA-N 0 0 155.197 0.649 10 0 ACAERN CCNc1cccc(N)c1C(N)=O 34741414 572106613 /nfs/dbraw/zinc/10/66/13/572106613.db2.gz SEHBMIMGOSOAPA-UHFFFAOYSA-N 0 0 179.223 0.800 10 0 ACAERN CCc1nccn1[C@H](C[NH3+])C(=O)[O-] 82775851 572106636 /nfs/dbraw/zinc/10/66/36/572106636.db2.gz SNLYBYVFGHCJJZ-ZCFIWIBFSA-N 0 0 183.211 0.030 10 0 ACAERN O[C@H](c1cc[nH]n1)c1ccc[nH]1 687782634 572106648 /nfs/dbraw/zinc/10/66/48/572106648.db2.gz VREWQADZEIRBNT-QMMMGPOBSA-N 0 0 163.180 0.820 10 0 ACAERN [NH3+]CCSC(=O)CCC(=O)[O-] 205559781 572106653 /nfs/dbraw/zinc/10/66/53/572106653.db2.gz VWZXEYSSWFSGTQ-UHFFFAOYSA-N 0 0 177.225 0.070 10 0 ACAERN [NH3+]CC[C@@H](OCC1CC1)C(=O)[O-] 82775995 572106673 /nfs/dbraw/zinc/10/66/73/572106673.db2.gz ZJLIBNYDXKFEJN-SSDOTTSWSA-N 0 0 173.212 0.215 10 0 ACAERN CC(=O)[C@@](C)(O)[C@H](O)C(C)C 17485170 572106684 /nfs/dbraw/zinc/10/66/84/572106684.db2.gz AIUXVDCAPTYWHZ-HTQZYQBOSA-N 0 0 160.213 0.343 10 0 ACAERN CC(C)CCCO[C@H](C[NH3+])C(=O)[O-] 82775961 572106686 /nfs/dbraw/zinc/10/66/86/572106686.db2.gz KPSGNJFHXJEZGW-MRVPVSSYSA-N 0 0 189.255 0.851 10 0 ACAERN CC(C)CCO[C@H](CC[NH3+])C(=O)[O-] 82775969 572106767 /nfs/dbraw/zinc/10/67/67/572106767.db2.gz SRVRGULIWIUCLY-MRVPVSSYSA-N 0 0 189.255 0.851 10 0 ACAERN CCCc1nccn1[C@H](C[NH3+])C(=O)[O-] 82775873 572106776 /nfs/dbraw/zinc/10/67/76/572106776.db2.gz AFERGFDLTXOMJB-SSDOTTSWSA-N 0 0 197.238 0.420 10 0 ACAERN Cc1cnn([C@H](CC[NH3+])C(=O)[O-])c1 82775821 572106783 /nfs/dbraw/zinc/10/67/83/572106783.db2.gz FUOFHWACBPDVPX-SSDOTTSWSA-N 0 0 183.211 0.166 10 0 ACAERN CCCCCO[C@H](C[NH3+])C(=O)[O-] 82776023 572106802 /nfs/dbraw/zinc/10/68/02/572106802.db2.gz NYTJGBJSIFOEPZ-SSDOTTSWSA-N 0 0 175.228 0.605 10 0 ACAERN CC(C)CS[C@H](C[NH3+])C(=O)[O-] 82776083 572106818 /nfs/dbraw/zinc/10/68/18/572106818.db2.gz KUXFOVFGGSRWGG-ZCFIWIBFSA-N 0 0 177.269 0.788 10 0 ACAERN O=C1CSC[C@@H](CO)SC1 34763459 572106863 /nfs/dbraw/zinc/10/68/63/572106863.db2.gz ZDQSVOXEUZAACB-ZCFIWIBFSA-N 0 0 178.278 0.396 10 0 ACAERN CC(=O)CCCN1CCN(C)C(=O)C1 82774978 572106842 /nfs/dbraw/zinc/10/68/42/572106842.db2.gz CUJCNBQJYSUMPX-UHFFFAOYSA-N 0 0 198.266 0.130 10 0 ACAERN [NH3+]Cc1ccsc1CC(=O)[O-] 34768318 572106902 /nfs/dbraw/zinc/10/69/02/572106902.db2.gz AMUABBXHRJDNHV-UHFFFAOYSA-N 0 0 171.221 0.834 10 0 ACAERN Cc1nccn1[C@H](CC[NH3+])C(=O)[O-] 82775801 572106913 /nfs/dbraw/zinc/10/69/13/572106913.db2.gz AUGSGKUOPNNUFA-SSDOTTSWSA-N 0 0 183.211 0.166 10 0 ACAERN CCCCCCO[C@H](C[NH3+])C(=O)[O-] 82775921 572107748 /nfs/dbraw/zinc/10/77/48/572107748.db2.gz SLPLCNAIJISCOR-MRVPVSSYSA-N 0 0 189.255 0.995 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])C(C)(C)OC 17577743 572106938 /nfs/dbraw/zinc/10/69/38/572106938.db2.gz FZOCKGBAZRDMKC-YFKPBYRVSA-N 0 0 161.201 0.084 10 0 ACAERN CO[C@@H]1OC[C@@H]2C(=O)CC[C@H]12 34770633 572107014 /nfs/dbraw/zinc/10/70/14/572107014.db2.gz GEGBNDGMGGEBNA-VMHSAVOQSA-N 0 0 156.181 0.584 10 0 ACAERN Cc1cnn([C@@H](CC[NH3+])C(=O)[O-])c1 82775820 572107027 /nfs/dbraw/zinc/10/70/27/572107027.db2.gz FUOFHWACBPDVPX-ZETCQYMHSA-N 0 0 183.211 0.166 10 0 ACAERN CCCCO[C@@H](C[NH3+])C(=O)[O-] 82776018 572107087 /nfs/dbraw/zinc/10/70/87/572107087.db2.gz HFSHVEHOIJPMCG-LURJTMIESA-N 0 0 161.201 0.215 10 0 ACAERN COCCS[C@H](CC[NH3+])C(=O)[O-] 82776101 572107114 /nfs/dbraw/zinc/10/71/14/572107114.db2.gz SHEXUGCLPCINTM-ZCFIWIBFSA-N 0 0 193.268 0.168 10 0 ACAERN CCCCCCO[C@@H](C[NH3+])C(=O)[O-] 82775920 572107146 /nfs/dbraw/zinc/10/71/46/572107146.db2.gz SLPLCNAIJISCOR-QMMMGPOBSA-N 0 0 189.255 0.995 10 0 ACAERN CC[C@H]1C[C@H]1N1CCC(=O)NCC1=O 234054562 572107156 /nfs/dbraw/zinc/10/71/56/572107156.db2.gz DXTRNQYOXQLQLJ-JGVFFNPUSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@@H](CNCC(F)(F)F)C(N)=O 37227397 572107230 /nfs/dbraw/zinc/10/72/30/572107230.db2.gz SZVAZJBKOWIQET-BYPYZUCNSA-N 0 0 184.161 0.260 10 0 ACAERN CC(=O)N1C(=S)NC(=O)C1(C)C 34746417 572107231 /nfs/dbraw/zinc/10/72/31/572107231.db2.gz NMBVVAVYSDBHMH-UHFFFAOYSA-N 0 0 186.236 0.869 10 0 ACAERN CC(C)CO[C@@H](C[NH3+])C(=O)[O-] 82775976 572107209 /nfs/dbraw/zinc/10/72/09/572107209.db2.gz CEXFHVRVCWEYJZ-LURJTMIESA-N 0 0 161.201 0.071 10 0 ACAERN NC(=O)Nc1cccc(NC(N)=O)c1 34768621 572107219 /nfs/dbraw/zinc/10/72/19/572107219.db2.gz KDLXCXLMLIXKAS-UHFFFAOYSA-N 0 0 194.194 0.668 10 0 ACAERN CC[C@H](O)C(=O)c1cc(C)cnc1N 234058581 572107284 /nfs/dbraw/zinc/10/72/84/572107284.db2.gz BOALDGWNADFYAI-QMMMGPOBSA-N 0 0 194.234 0.926 10 0 ACAERN CO[C@H]1OC[C@@H]2C(=O)CC[C@H]12 34770632 572107299 /nfs/dbraw/zinc/10/72/99/572107299.db2.gz GEGBNDGMGGEBNA-HAFWLYHUSA-N 0 0 156.181 0.584 10 0 ACAERN CC(C)OC(=O)[C@@H](O)C(C)C 34759268 572107322 /nfs/dbraw/zinc/10/73/22/572107322.db2.gz KQIJJYXCKJOJSP-ZETCQYMHSA-N 0 0 160.213 0.955 10 0 ACAERN CC[C@H]1OCC[C@@H]1Cn1nnnc1N 234057825 572108139 /nfs/dbraw/zinc/10/81/39/572108139.db2.gz OFLCCUHLJQRKRL-RNFRBKRXSA-N 0 0 197.242 0.070 10 0 ACAERN CC(C)CCO[C@H](C[NH3+])C(=O)[O-] 82775971 572107326 /nfs/dbraw/zinc/10/73/26/572107326.db2.gz VYILJCQISOKTFS-SSDOTTSWSA-N 0 0 175.228 0.461 10 0 ACAERN CO[C@]1(CO)CCCO1 34761983 572107328 /nfs/dbraw/zinc/10/73/28/572107328.db2.gz WZCYBYSMYVWXBZ-ZCFIWIBFSA-N 0 0 132.159 0.132 10 0 ACAERN CCCCO[C@H](C[NH3+])C(=O)[O-] 82776019 572107364 /nfs/dbraw/zinc/10/73/64/572107364.db2.gz HFSHVEHOIJPMCG-ZCFIWIBFSA-N 0 0 161.201 0.215 10 0 ACAERN CCCCCO[C@@H](CC[NH3+])C(=O)[O-] 82776020 572107369 /nfs/dbraw/zinc/10/73/69/572107369.db2.gz BXPKBQVZPYURHA-QMMMGPOBSA-N 0 0 189.255 0.995 10 0 ACAERN Cc1nccn1[C@@H](CC[NH3+])C(=O)[O-] 82775800 572107372 /nfs/dbraw/zinc/10/73/72/572107372.db2.gz AUGSGKUOPNNUFA-ZETCQYMHSA-N 0 0 183.211 0.166 10 0 ACAERN COC(=O)[C@@H](C)NCCOC1CC1 711757235 572107389 /nfs/dbraw/zinc/10/73/89/572107389.db2.gz BPCGGKOJBXEFLH-SSDOTTSWSA-N 0 0 187.239 0.317 10 0 ACAERN CNC(=O)n1sccc1=O 34744209 572107455 /nfs/dbraw/zinc/10/74/55/572107455.db2.gz ARBGYZLXHACKCD-UHFFFAOYSA-N 0 0 158.182 0.097 10 0 ACAERN CCCc1nccn1[C@@H](C[NH3+])C(=O)[O-] 82775872 572107519 /nfs/dbraw/zinc/10/75/19/572107519.db2.gz AFERGFDLTXOMJB-ZETCQYMHSA-N 0 0 197.238 0.420 10 0 ACAERN CC(C)(NCC(F)F)C(N)=O 17550052 572107558 /nfs/dbraw/zinc/10/75/58/572107558.db2.gz VBCDMUQHBWIRLN-UHFFFAOYSA-N 0 0 166.171 0.105 10 0 ACAERN CCCCCO[C@H](CC[NH3+])C(=O)[O-] 82776021 572107576 /nfs/dbraw/zinc/10/75/76/572107576.db2.gz BXPKBQVZPYURHA-MRVPVSSYSA-N 0 0 189.255 0.995 10 0 ACAERN CC(=O)[C@](C)(O)COC(C)C 17549938 572107590 /nfs/dbraw/zinc/10/75/90/572107590.db2.gz VJKBPOVUBPUAGL-MRVPVSSYSA-N 0 0 160.213 0.751 10 0 ACAERN CC(C)c1nccn1[C@@H](C[NH3+])C(=O)[O-] 82775792 572107649 /nfs/dbraw/zinc/10/76/49/572107649.db2.gz CRBXRWFIRJZMCR-ZETCQYMHSA-N 0 0 197.238 0.591 10 0 ACAERN Nc1ccc(N)c(CCCO)c1 34763394 572107653 /nfs/dbraw/zinc/10/76/53/572107653.db2.gz YUJXSPKHJRUTMT-UHFFFAOYSA-N 0 0 166.224 0.776 10 0 ACAERN CCCO[C@H](CC[NH3+])C(=O)[O-] 82776013 572107668 /nfs/dbraw/zinc/10/76/68/572107668.db2.gz KCLJIDPDQWRVGZ-ZCFIWIBFSA-N 0 0 161.201 0.215 10 0 ACAERN Sn1ccnc1 34768703 572107743 /nfs/dbraw/zinc/10/77/43/572107743.db2.gz ZMPAPJBFYQSNFM-UHFFFAOYSA-N 0 0 100.146 0.576 10 0 ACAERN COc1ccc(NCCO)cc1O 34751473 572107679 /nfs/dbraw/zinc/10/76/79/572107679.db2.gz RQUKKBGMYZRPEL-UHFFFAOYSA-N 0 0 183.207 0.805 10 0 ACAERN CCCCO[C@H](CC[NH3+])C(=O)[O-] 82776017 572107730 /nfs/dbraw/zinc/10/77/30/572107730.db2.gz ZZJKCBHYPUWLKS-SSDOTTSWSA-N 0 0 175.228 0.605 10 0 ACAERN CNc1ccc(OCCO)c(N)c1 34745091 572107736 /nfs/dbraw/zinc/10/77/36/572107736.db2.gz QSQJPVOCPBBFNL-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN CC[C@H](O)C(=O)c1c(C)ccnc1N 234058176 572107893 /nfs/dbraw/zinc/10/78/93/572107893.db2.gz JYVZPAHMVLXJKK-ZETCQYMHSA-N 0 0 194.234 0.926 10 0 ACAERN Cc1ccn([C@H](CC[NH3+])C(=O)[O-])n1 82775883 572107936 /nfs/dbraw/zinc/10/79/36/572107936.db2.gz GQNFMVIMNOXAFZ-SSDOTTSWSA-N 0 0 183.211 0.166 10 0 ACAERN CC[C@H](O[C@@H]1CCC[C@@H]1[NH3+])C(=O)[O-] 234057664 572107965 /nfs/dbraw/zinc/10/79/65/572107965.db2.gz JWEUHVLIBXZXQI-BIIVOSGPSA-N 0 0 187.239 0.746 10 0 ACAERN O=C1COCc2ncccc2N1 34769936 572107996 /nfs/dbraw/zinc/10/79/96/572107996.db2.gz WPFFWQPKHANVOE-UHFFFAOYSA-N 0 0 164.164 0.550 10 0 ACAERN CNC(=O)OC(C)(C)C(C)=O 17537233 572108050 /nfs/dbraw/zinc/10/80/50/572108050.db2.gz YIOASNMFGVROHP-UHFFFAOYSA-N 0 0 159.185 0.710 10 0 ACAERN NC(=O)OCC(F)(F)C(F)F 17548852 572108110 /nfs/dbraw/zinc/10/81/10/572108110.db2.gz QUGMVHMKNXGSOM-UHFFFAOYSA-N 0 0 175.081 0.982 10 0 ACAERN CC[C@@H]1NCN([C@@H]2C[C@@H]2CC)C1=O 234055870 572108283 /nfs/dbraw/zinc/10/82/83/572108283.db2.gz MQKHWQGKOJGXKN-XHNCKOQMSA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)OC[C@@](C)([NH3+])C(=O)[O-] 17549926 572108290 /nfs/dbraw/zinc/10/82/90/572108290.db2.gz ZJYWHQUARGTLES-SSDOTTSWSA-N 0 0 161.201 0.213 10 0 ACAERN O=C1Nc2ccccc2O[C@@H]1CO 34771000 572108337 /nfs/dbraw/zinc/10/83/37/572108337.db2.gz DEBSNUMGWNOCPU-MRVPVSSYSA-N 0 0 179.175 0.378 10 0 ACAERN CC[C@H]1OCC[C@@H]1Cn1cc[nH]c1=O 234056610 572109095 /nfs/dbraw/zinc/10/90/95/572109095.db2.gz IJTJXWCDDCBURC-RKDXNWHRSA-N 0 0 196.250 0.992 10 0 ACAERN CC[C@H](O)[C@@H](O)C1=CCCCO1 234054226 572108346 /nfs/dbraw/zinc/10/83/46/572108346.db2.gz RXCKJCZDWWCWPJ-IONNQARKSA-N 0 0 172.224 0.813 10 0 ACAERN COC(=O)[C@@H]1CO[C@@H](C(C)=O)C1 34753773 572108353 /nfs/dbraw/zinc/10/83/53/572108353.db2.gz MDUQCTGCOKPWPP-NKWVEPMBSA-N 0 0 172.180 0.154 10 0 ACAERN CCC(=O)NC(C)(C)C(C)=O 17536967 572108402 /nfs/dbraw/zinc/10/84/02/572108402.db2.gz CUBCZLIRVPPNGV-UHFFFAOYSA-N 0 0 157.213 0.880 10 0 ACAERN Cc1ncn([C@H](CC[NH3+])C(=O)[O-])c1C 82775867 572108403 /nfs/dbraw/zinc/10/84/03/572108403.db2.gz AEXLERUZXPVANF-MRVPVSSYSA-N 0 0 197.238 0.474 10 0 ACAERN O=Cc1c[nH]c2c3ncnc-3ncn12 34783425 572108417 /nfs/dbraw/zinc/10/84/17/572108417.db2.gz FEIDSWXNKMNCAR-UHFFFAOYSA-N 0 0 187.162 0.418 10 0 ACAERN COCCS[C@@H](CC[NH3+])C(=O)[O-] 82776100 572108494 /nfs/dbraw/zinc/10/84/94/572108494.db2.gz SHEXUGCLPCINTM-LURJTMIESA-N 0 0 193.268 0.168 10 0 ACAERN CCOC(=O)NC=S 34744996 572108512 /nfs/dbraw/zinc/10/85/12/572108512.db2.gz MSZPFULJLXRIMM-UHFFFAOYSA-N 0 0 133.172 0.690 10 0 ACAERN Cc1ncn([C@@H](CC[NH3+])C(=O)[O-])c1C 82775866 572108562 /nfs/dbraw/zinc/10/85/62/572108562.db2.gz AEXLERUZXPVANF-QMMMGPOBSA-N 0 0 197.238 0.474 10 0 ACAERN COCCCS[C@@H](C[NH3+])C(=O)[O-] 82776374 572111152 /nfs/dbraw/zinc/11/11/52/572111152.db2.gz RSZOVZSNIHXXQP-LURJTMIESA-N 0 0 193.268 0.168 10 0 ACAERN [NH3+]CC[C@H](OC1CCC1)C(=O)[O-] 82776026 572108597 /nfs/dbraw/zinc/10/85/97/572108597.db2.gz YHBILQVPQLKMHT-ZETCQYMHSA-N 0 0 173.212 0.358 10 0 ACAERN C[NH+](C)C(C)(C)/C=C/C(=O)[O-] 17553669 572108612 /nfs/dbraw/zinc/10/86/12/572108612.db2.gz AFZGOWUCERLSOY-AATRIKPKSA-N 0 0 157.213 0.967 10 0 ACAERN CCCCS[C@H](C[NH3+])C(=O)[O-] 82776079 572108644 /nfs/dbraw/zinc/10/86/44/572108644.db2.gz BCRYTGSPTOVONC-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN CO[C@@]1(CO)CCCO1 34761986 572108663 /nfs/dbraw/zinc/10/86/63/572108663.db2.gz WZCYBYSMYVWXBZ-LURJTMIESA-N 0 0 132.159 0.132 10 0 ACAERN C[C@H](COc1cccc(O)c1)C(N)=O 37227851 572108673 /nfs/dbraw/zinc/10/86/73/572108673.db2.gz ORTVFPWBPZLLPZ-SSDOTTSWSA-N 0 0 195.218 0.892 10 0 ACAERN C[C@@H](COc1ccccc1O)C(N)=O 37227848 572108676 /nfs/dbraw/zinc/10/86/76/572108676.db2.gz YWWAINFZLBGOHL-ZETCQYMHSA-N 0 0 195.218 0.892 10 0 ACAERN C[C@@H]1C[P@@](=O)([O-])OC[C@@H]1[NH3+] 34762740 572108681 /nfs/dbraw/zinc/10/86/81/572108681.db2.gz XUSLEXGDUQJEFH-UHNVWZDZSA-N 0 0 165.129 0.165 10 0 ACAERN CC(C)CO[C@H](CC[NH3+])C(=O)[O-] 82775975 572108692 /nfs/dbraw/zinc/10/86/92/572108692.db2.gz POURRXHIROJFMF-SSDOTTSWSA-N 0 0 175.228 0.461 10 0 ACAERN CC(C)OC(=O)[C@H](O)C(C)C 34759272 572108703 /nfs/dbraw/zinc/10/87/03/572108703.db2.gz KQIJJYXCKJOJSP-SSDOTTSWSA-N 0 0 160.213 0.955 10 0 ACAERN CC(=O)[C@@](C)(O)COC(C)C 17549940 572108716 /nfs/dbraw/zinc/10/87/16/572108716.db2.gz VJKBPOVUBPUAGL-QMMMGPOBSA-N 0 0 160.213 0.751 10 0 ACAERN CCc1nccn1[C@@H](C[NH3+])C(=O)[O-] 82775850 572108717 /nfs/dbraw/zinc/10/87/17/572108717.db2.gz SNLYBYVFGHCJJZ-LURJTMIESA-N 0 0 183.211 0.030 10 0 ACAERN C[C@H](COc1ccccc1O)C(N)=O 37227849 572108722 /nfs/dbraw/zinc/10/87/22/572108722.db2.gz YWWAINFZLBGOHL-SSDOTTSWSA-N 0 0 195.218 0.892 10 0 ACAERN CCCCS[C@@H](C[NH3+])C(=O)[O-] 82776078 572108723 /nfs/dbraw/zinc/10/87/23/572108723.db2.gz BCRYTGSPTOVONC-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN NC(=O)NCC(F)(F)C(F)F 17548374 572108726 /nfs/dbraw/zinc/10/87/26/572108726.db2.gz REQYMGSQXINUBD-UHFFFAOYSA-N 0 0 174.097 0.555 10 0 ACAERN CCC(C)(C)O[C@@H](CC[NH3+])C(=O)[O-] 82775962 572108744 /nfs/dbraw/zinc/10/87/44/572108744.db2.gz MWQAZSNIPAMHJE-ZETCQYMHSA-N 0 0 189.255 0.994 10 0 ACAERN CC(C)CCO[C@@H](CC[NH3+])C(=O)[O-] 82775968 572108766 /nfs/dbraw/zinc/10/87/66/572108766.db2.gz SRVRGULIWIUCLY-QMMMGPOBSA-N 0 0 189.255 0.851 10 0 ACAERN C[C@@H](COc1ccc(O)cc1)C(N)=O 37227846 572108849 /nfs/dbraw/zinc/10/88/49/572108849.db2.gz OBYUMJIRRQSQRW-ZETCQYMHSA-N 0 0 195.218 0.892 10 0 ACAERN CC(C)c1nccn1[C@H](C[NH3+])C(=O)[O-] 82775793 572108879 /nfs/dbraw/zinc/10/88/79/572108879.db2.gz CRBXRWFIRJZMCR-SSDOTTSWSA-N 0 0 197.238 0.591 10 0 ACAERN Cc1cc(OCCO)c(N)cc1N 34745103 572108883 /nfs/dbraw/zinc/10/88/83/572108883.db2.gz ZFFAFXDAFACVBX-UHFFFAOYSA-N 0 0 182.223 0.531 10 0 ACAERN CC[C@H](O)[C@@H](O)c1cc(C)cnc1N 234058725 572108907 /nfs/dbraw/zinc/10/89/07/572108907.db2.gz KOMGANMVJHXPPR-IUCAKERBSA-N 0 0 196.250 0.777 10 0 ACAERN CC[C@H](O)[C@@H](O)[C@@H]1CCOC1 234058002 572108934 /nfs/dbraw/zinc/10/89/34/572108934.db2.gz HWELYGYRWVBJEH-CSMHCCOUSA-N 0 0 160.213 0.155 10 0 ACAERN CCc1nccn1[C@H](CC[NH3+])C(=O)[O-] 82775849 572108988 /nfs/dbraw/zinc/10/89/88/572108988.db2.gz NTZGBAXRQPXIMY-SSDOTTSWSA-N 0 0 197.238 0.420 10 0 ACAERN COC(=O)CNc1ccccc1O 34744883 572108997 /nfs/dbraw/zinc/10/89/97/572108997.db2.gz WRRBKOZBSSOHHE-UHFFFAOYSA-N 0 0 181.191 0.977 10 0 ACAERN CC[C@H](O)C(=O)C1CCOCC1 234054197 572109038 /nfs/dbraw/zinc/10/90/38/572109038.db2.gz VMTKVXHNASZUJV-QMMMGPOBSA-N 0 0 172.224 0.753 10 0 ACAERN CC(C)CCCO[C@@H](C[NH3+])C(=O)[O-] 82775960 572109069 /nfs/dbraw/zinc/10/90/69/572109069.db2.gz KPSGNJFHXJEZGW-QMMMGPOBSA-N 0 0 189.255 0.851 10 0 ACAERN O=NN(O)N1CCCC1 34761111 572109081 /nfs/dbraw/zinc/10/90/81/572109081.db2.gz FRKNSSUHIWFDME-UHFFFAOYSA-N 0 0 131.135 0.370 10 0 ACAERN CCCO[C@@H](CC[NH3+])C(=O)[O-] 82776012 572109085 /nfs/dbraw/zinc/10/90/85/572109085.db2.gz KCLJIDPDQWRVGZ-LURJTMIESA-N 0 0 161.201 0.215 10 0 ACAERN O=C1COCc2cccnc2N1 34769932 572109099 /nfs/dbraw/zinc/10/90/99/572109099.db2.gz IETCZXQMQGKBPV-UHFFFAOYSA-N 0 0 164.164 0.550 10 0 ACAERN CCc1nccn1[C@@H](CC[NH3+])C(=O)[O-] 82775848 572109125 /nfs/dbraw/zinc/10/91/25/572109125.db2.gz NTZGBAXRQPXIMY-ZETCQYMHSA-N 0 0 197.238 0.420 10 0 ACAERN CC[C@H](O)C(=O)[C@H]1CCOC1 234057873 572109134 /nfs/dbraw/zinc/10/91/34/572109134.db2.gz QQXJCVUTMSVGLE-BQBZGAKWSA-N 0 0 158.197 0.363 10 0 ACAERN Cc1cc(C)n([C@H](CC[NH3+])C(=O)[O-])n1 82775805 572109220 /nfs/dbraw/zinc/10/92/20/572109220.db2.gz IWOKIMNQWPEFBC-MRVPVSSYSA-N 0 0 197.238 0.474 10 0 ACAERN O=C1CSC[C@H](CO)SC1 34763456 572109268 /nfs/dbraw/zinc/10/92/68/572109268.db2.gz ZDQSVOXEUZAACB-LURJTMIESA-N 0 0 178.278 0.396 10 0 ACAERN [NH3+]CC[C@H](OCC1CC1)C(=O)[O-] 82775994 572109282 /nfs/dbraw/zinc/10/92/82/572109282.db2.gz ZJLIBNYDXKFEJN-ZETCQYMHSA-N 0 0 173.212 0.215 10 0 ACAERN CC(C)CS[C@@H](C[NH3+])C(=O)[O-] 82776082 572109350 /nfs/dbraw/zinc/10/93/50/572109350.db2.gz KUXFOVFGGSRWGG-LURJTMIESA-N 0 0 177.269 0.788 10 0 ACAERN CCN(C)C(=O)CN1CCC(=O)CC1 37223397 572109388 /nfs/dbraw/zinc/10/93/88/572109388.db2.gz FKHVCKIFWFCLPW-UHFFFAOYSA-N 0 0 198.266 0.130 10 0 ACAERN C[C@H](COc1ccc(O)cc1)C(N)=O 37227847 572109437 /nfs/dbraw/zinc/10/94/37/572109437.db2.gz OBYUMJIRRQSQRW-SSDOTTSWSA-N 0 0 195.218 0.892 10 0 ACAERN C[C@H](COc1cccc(N)c1)C(N)=O 37226656 572109460 /nfs/dbraw/zinc/10/94/60/572109460.db2.gz JSCWKVCGNHFIRH-SSDOTTSWSA-N 0 0 194.234 0.769 10 0 ACAERN CC(C)CCO[C@@H](C[NH3+])C(=O)[O-] 82775970 572109463 /nfs/dbraw/zinc/10/94/63/572109463.db2.gz VYILJCQISOKTFS-ZETCQYMHSA-N 0 0 175.228 0.461 10 0 ACAERN C[C@H](CNCC(F)(F)F)C(N)=O 37227398 572109499 /nfs/dbraw/zinc/10/94/99/572109499.db2.gz SZVAZJBKOWIQET-SCSAIBSYSA-N 0 0 184.161 0.260 10 0 ACAERN C[C@]12CCC(=O)N1CCO2 34770430 572109512 /nfs/dbraw/zinc/10/95/12/572109512.db2.gz SPSXZGPROALKAP-ZETCQYMHSA-N 0 0 141.170 0.355 10 0 ACAERN CC(C)CC[C@](C)(O)C(N)=O 17549499 572109536 /nfs/dbraw/zinc/10/95/36/572109536.db2.gz RETROZZBDSJXLE-QMMMGPOBSA-N 0 0 159.229 0.659 10 0 ACAERN CCn1c(=O)[nH]c2cc(N)c(N)cc21 34753817 572109538 /nfs/dbraw/zinc/10/95/38/572109538.db2.gz FPPPCOBMIBIQHW-UHFFFAOYSA-N 0 0 192.222 0.514 10 0 ACAERN O=C1Nc2ccccc2OC[C@@H]1O 34773679 572109571 /nfs/dbraw/zinc/10/95/71/572109571.db2.gz IEWHAJPYFPCXSQ-ZETCQYMHSA-N 0 0 179.175 0.378 10 0 ACAERN [NH3+]CC[C@@H](OC1CCC1)C(=O)[O-] 82776027 572109635 /nfs/dbraw/zinc/10/96/35/572109635.db2.gz YHBILQVPQLKMHT-SSDOTTSWSA-N 0 0 173.212 0.358 10 0 ACAERN CC(C)(C)O[C@@H](CC[NH3+])C(=O)[O-] 82775946 572109639 /nfs/dbraw/zinc/10/96/39/572109639.db2.gz NHWSLUBZUXRXPH-LURJTMIESA-N 0 0 175.228 0.604 10 0 ACAERN CCCC(=O)CN1CCN(C)C(=O)C1 82774975 572109762 /nfs/dbraw/zinc/10/97/62/572109762.db2.gz WONLZJUFBNSGRT-UHFFFAOYSA-N 0 0 198.266 0.130 10 0 ACAERN CCCCO[C@@H](CC[NH3+])C(=O)[O-] 82776016 572109772 /nfs/dbraw/zinc/10/97/72/572109772.db2.gz ZZJKCBHYPUWLKS-ZETCQYMHSA-N 0 0 175.228 0.605 10 0 ACAERN CC(C)CC[C@@](C)(O)C(N)=O 17549497 572109803 /nfs/dbraw/zinc/10/98/03/572109803.db2.gz RETROZZBDSJXLE-MRVPVSSYSA-N 0 0 159.229 0.659 10 0 ACAERN COC(=O)[C@@H]1CO[C@H](C(C)=O)C1 34753774 572109888 /nfs/dbraw/zinc/10/98/88/572109888.db2.gz MDUQCTGCOKPWPP-BQBZGAKWSA-N 0 0 172.180 0.154 10 0 ACAERN C[C@@H](COc1cccc(O)c1)C(N)=O 37227850 572109893 /nfs/dbraw/zinc/10/98/93/572109893.db2.gz ORTVFPWBPZLLPZ-ZETCQYMHSA-N 0 0 195.218 0.892 10 0 ACAERN COC(=O)[C@H](C)NCCOC1CC1 711757237 572109894 /nfs/dbraw/zinc/10/98/94/572109894.db2.gz BPCGGKOJBXEFLH-ZETCQYMHSA-N 0 0 187.239 0.317 10 0 ACAERN CC(C)(C)O[C@H](CC[NH3+])C(=O)[O-] 82775947 572109909 /nfs/dbraw/zinc/10/99/09/572109909.db2.gz NHWSLUBZUXRXPH-ZCFIWIBFSA-N 0 0 175.228 0.604 10 0 ACAERN CC(C)CO[C@@H](CC[NH3+])C(=O)[O-] 82775974 572109913 /nfs/dbraw/zinc/10/99/13/572109913.db2.gz POURRXHIROJFMF-ZETCQYMHSA-N 0 0 175.228 0.461 10 0 ACAERN Cc1ccn([C@@H](CC[NH3+])C(=O)[O-])n1 82775882 572109920 /nfs/dbraw/zinc/10/99/20/572109920.db2.gz GQNFMVIMNOXAFZ-ZETCQYMHSA-N 0 0 183.211 0.166 10 0 ACAERN CC(=O)CC(=O)NC[C@H]1CCO[C@@H]1C 235628460 572111078 /nfs/dbraw/zinc/11/10/78/572111078.db2.gz QSLJAAMXEDKPPO-RKDXNWHRSA-N 0 0 199.250 0.507 10 0 ACAERN CC(C)OC[C@](C)([NH3+])C(=O)[O-] 17549928 572109960 /nfs/dbraw/zinc/10/99/60/572109960.db2.gz ZJYWHQUARGTLES-ZETCQYMHSA-N 0 0 161.201 0.213 10 0 ACAERN CC(=O)C(C)(C)[NH2+]CC(=O)[O-] 17551502 572109995 /nfs/dbraw/zinc/10/99/95/572109995.db2.gz ZCGBFLWWKXCJHA-UHFFFAOYSA-N 0 0 159.185 0.028 10 0 ACAERN O=[N+]([O-])/C=C\[C@H]1CCOC1 204135261 572110199 /nfs/dbraw/zinc/11/01/99/572110199.db2.gz SGBDLWHEMFAWDA-YYIQNVCUSA-N 0 0 143.142 0.813 10 0 ACAERN CCOCCC[NH2+]CCCC(=O)[O-] 37286589 572110203 /nfs/dbraw/zinc/11/02/03/572110203.db2.gz HQFGHRVTRVUMSJ-UHFFFAOYSA-N 0 0 189.255 0.867 10 0 ACAERN CC[C@H](C)S[C@@H](C[NH3+])C(=O)[O-] 82776129 572110217 /nfs/dbraw/zinc/11/02/17/572110217.db2.gz AEADYFUKRPQUMT-WDSKDSINSA-N 0 0 177.269 0.930 10 0 ACAERN CC[C@H](O)C(=O)c1cnccn1 234060127 572110218 /nfs/dbraw/zinc/11/02/18/572110218.db2.gz UOZDROCVMMUVPX-ZETCQYMHSA-N 0 0 166.180 0.430 10 0 ACAERN CSC[C@H](C(=O)[O-])[NH+](C)C 34892337 572110227 /nfs/dbraw/zinc/11/02/27/572110227.db2.gz UHEVNORSIGNMLR-RXMQYKEDSA-N 0 0 163.242 0.364 10 0 ACAERN CC(C)[C@H](O)C[NH2+]C1(C(=O)[O-])CC1 300939953 572110282 /nfs/dbraw/zinc/11/02/82/572110282.db2.gz XQMUZTOEOQPYFA-SSDOTTSWSA-N 0 0 187.239 0.210 10 0 ACAERN CC(=O)C[C@@H]1C[C@H](C)NC(=S)N1 34924696 572110318 /nfs/dbraw/zinc/11/03/18/572110318.db2.gz MVALLUYLYBNVSH-FSPLSTOPSA-N 0 0 186.280 0.590 10 0 ACAERN CCCS[C@@H](CC[NH3+])C(=O)[O-] 82776138 572110368 /nfs/dbraw/zinc/11/03/68/572110368.db2.gz WRRLETQFOFSRLO-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN CC1=NCCN1C(=O)N1CCOCC1 34931436 572110427 /nfs/dbraw/zinc/11/04/27/572110427.db2.gz RHRVYOCWPDZCDR-UHFFFAOYSA-N 0 0 197.238 0.173 10 0 ACAERN C[C@H]1C(=O)[C@@H](C)N(C)N1C 34925553 572111170 /nfs/dbraw/zinc/11/11/70/572111170.db2.gz YPEWFLMHUWHVNW-OLQVQODUSA-N 0 0 142.202 0.125 10 0 ACAERN COCCCS[C@H](C[NH3+])C(=O)[O-] 82776375 572110532 /nfs/dbraw/zinc/11/05/32/572110532.db2.gz RSZOVZSNIHXXQP-ZCFIWIBFSA-N 0 0 193.268 0.168 10 0 ACAERN CC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1 34924695 572110533 /nfs/dbraw/zinc/11/05/33/572110533.db2.gz MVALLUYLYBNVSH-VDTYLAMSSA-N 0 0 186.280 0.590 10 0 ACAERN COC(=O)CCCn1cccnc1=O 37287048 572110551 /nfs/dbraw/zinc/11/05/51/572110551.db2.gz KGQRJTBZUWZSES-UHFFFAOYSA-N 0 0 196.206 0.197 10 0 ACAERN CC[C@H](O)C(=O)c1cccnc1N 234059839 572110572 /nfs/dbraw/zinc/11/05/72/572110572.db2.gz MYFOEQNUGAFGIL-ZETCQYMHSA-N 0 0 180.207 0.617 10 0 ACAERN CC[S@@](=O)NCCn1ccnc1 687784185 572110588 /nfs/dbraw/zinc/11/05/88/572110588.db2.gz DFMQEFYKXWIOTC-GFCCVEGCSA-N 0 0 187.268 0.156 10 0 ACAERN CC(=O)C[C@H]1C[C@H](C)NC(=S)N1 34924694 572110614 /nfs/dbraw/zinc/11/06/14/572110614.db2.gz MVALLUYLYBNVSH-CAHLUQPWSA-N 0 0 186.280 0.590 10 0 ACAERN CCC(C)(C)O[C@H](C[NH3+])C(=O)[O-] 82777153 572110664 /nfs/dbraw/zinc/11/06/64/572110664.db2.gz KZGTWGVQCRFLGF-ZCFIWIBFSA-N 0 0 175.228 0.604 10 0 ACAERN CCn1cc(N[S@@](=O)CC)cn1 687784314 572110732 /nfs/dbraw/zinc/11/07/32/572110732.db2.gz LOSUVODRMFWBAZ-LBPRGKRZSA-N 0 0 187.268 0.999 10 0 ACAERN CC[C@H](O)C(=O)c1cncnc1 234060144 572110773 /nfs/dbraw/zinc/11/07/73/572110773.db2.gz BMNYKGONHYKLFD-ZETCQYMHSA-N 0 0 166.180 0.430 10 0 ACAERN Cc1ccn(CC(C)(C)O)c(=O)c1 146065122 572111126 /nfs/dbraw/zinc/11/11/26/572111126.db2.gz FHSSBSYMQAGQRW-UHFFFAOYSA-N 0 0 181.235 0.928 10 0 ACAERN [NH3+]C[C@H](Sc1ccccn1)C(=O)[O-] 82776198 572110955 /nfs/dbraw/zinc/11/09/55/572110955.db2.gz RQBJJZZWKJOBLS-LURJTMIESA-N 0 0 198.247 0.586 10 0 ACAERN CC[C@@H](C)S[C@H](C[NH3+])C(=O)[O-] 82776130 572110998 /nfs/dbraw/zinc/11/09/98/572110998.db2.gz AEADYFUKRPQUMT-PHDIDXHHSA-N 0 0 177.269 0.930 10 0 ACAERN COCCOCC[C@H](O)[C@@H](C)OC 687784469 572111137 /nfs/dbraw/zinc/11/11/37/572111137.db2.gz DTWADLMJOFTWHT-BDAKNGLRSA-N 0 0 192.255 0.435 10 0 ACAERN COC(=O)CCCN1CCOC1=O 37287089 572110909 /nfs/dbraw/zinc/11/09/09/572110909.db2.gz VYEZSPPLPWVBHU-UHFFFAOYSA-N 0 0 187.195 0.392 10 0 ACAERN CC(C)[C@@H](O)[C@H]1COC(=O)C1 207253377 572111173 /nfs/dbraw/zinc/11/11/73/572111173.db2.gz PVDXPHUWEAQKLY-HTRCEHHLSA-N 0 0 158.197 0.566 10 0 ACAERN CC[S@](=O)NCCn1ccnc1 687784188 572111318 /nfs/dbraw/zinc/11/13/18/572111318.db2.gz DFMQEFYKXWIOTC-LBPRGKRZSA-N 0 0 187.268 0.156 10 0 ACAERN CCn1ccc(N[S@](=O)CC)n1 687784568 572111313 /nfs/dbraw/zinc/11/13/13/572111313.db2.gz ZPVNMHUXQBAJOF-GFCCVEGCSA-N 0 0 187.268 0.999 10 0 ACAERN COC(=O)CCCn1cc(N)cn1 37286689 572111337 /nfs/dbraw/zinc/11/13/37/572111337.db2.gz UPJJSPHXJJAWAY-UHFFFAOYSA-N 0 0 183.211 0.419 10 0 ACAERN CC(C)S[C@H](CC[NH3+])C(=O)[O-] 82776257 572111375 /nfs/dbraw/zinc/11/13/75/572111375.db2.gz DQFMCZHFBCTENV-ZCFIWIBFSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@@H]1C(=O)[C@@H](C)N(C)N1C 34925555 572111444 /nfs/dbraw/zinc/11/14/44/572111444.db2.gz YPEWFLMHUWHVNW-PHDIDXHHSA-N 0 0 142.202 0.125 10 0 ACAERN C[C@H]1C(=O)[C@H](C)N(C)N1C 34925554 572111472 /nfs/dbraw/zinc/11/14/72/572111472.db2.gz YPEWFLMHUWHVNW-WDSKDSINSA-N 0 0 142.202 0.125 10 0 ACAERN COCCOCC[C@H](O)[C@H](C)OC 687784471 572111482 /nfs/dbraw/zinc/11/14/82/572111482.db2.gz DTWADLMJOFTWHT-IUCAKERBSA-N 0 0 192.255 0.435 10 0 ACAERN CC[C@H](O)[C@@H](O)c1ccn(C)n1 234060063 572111497 /nfs/dbraw/zinc/11/14/97/572111497.db2.gz BZPWFNCETXNDQW-YUMQZZPRSA-N 0 0 170.212 0.224 10 0 ACAERN CCOC(=O)C(=O)NC1(C)CCCC1 82785983 572111848 /nfs/dbraw/zinc/11/18/48/572111848.db2.gz XPZXSQZFMUMQMY-UHFFFAOYSA-N 0 0 199.250 0.998 10 0 ACAERN COCCOCC[C@@H](O)[C@H](C)OC 687784470 572111879 /nfs/dbraw/zinc/11/18/79/572111879.db2.gz DTWADLMJOFTWHT-DTWKUNHWSA-N 0 0 192.255 0.435 10 0 ACAERN CC(C)S[C@@H](CC[NH3+])C(=O)[O-] 82776256 572111916 /nfs/dbraw/zinc/11/19/16/572111916.db2.gz DQFMCZHFBCTENV-LURJTMIESA-N 0 0 177.269 0.930 10 0 ACAERN COCCC[NH2+]CCCC(=O)[O-] 37286657 572111931 /nfs/dbraw/zinc/11/19/31/572111931.db2.gz QDKQOCNEQIZKLJ-UHFFFAOYSA-N 0 0 175.228 0.477 10 0 ACAERN CCn1cc(N[S@](=O)CC)cn1 687784313 572112005 /nfs/dbraw/zinc/11/20/05/572112005.db2.gz LOSUVODRMFWBAZ-GFCCVEGCSA-N 0 0 187.268 0.999 10 0 ACAERN CC[C@H](O)C(=O)c1ccnn1C 234059902 572112098 /nfs/dbraw/zinc/11/20/98/572112098.db2.gz GFNSNZHYYGYBPO-ZETCQYMHSA-N 0 0 168.196 0.374 10 0 ACAERN CC[S@](=O)NCc1ccnn1C 687784456 572112193 /nfs/dbraw/zinc/11/21/93/572112193.db2.gz VSRBBSGATKHSCZ-LBPRGKRZSA-N 0 0 187.268 0.193 10 0 ACAERN CC[S@](=O)Nc1ccc(=O)[nH]n1 687784422 572112196 /nfs/dbraw/zinc/11/21/96/572112196.db2.gz SNERFCFNFWPEJE-LBPRGKRZSA-N 0 0 187.224 0.278 10 0 ACAERN C[C@@H](NCc1c[nH]cn1)c1cc[nH]n1 82784165 572112211 /nfs/dbraw/zinc/11/22/11/572112211.db2.gz AEMXPTBGRIAERQ-SSDOTTSWSA-N 0 0 191.238 0.984 10 0 ACAERN CCC(=O)C1([C@H](O)CCO)CCC1 80520072 572112227 /nfs/dbraw/zinc/11/22/27/572112227.db2.gz VERPXQZZPYVPMN-SECBINFHSA-N 0 0 186.251 0.879 10 0 ACAERN CC(C)[C@@H](O)C[NH2+]C1(C(=O)[O-])CC1 300939954 572112252 /nfs/dbraw/zinc/11/22/52/572112252.db2.gz XQMUZTOEOQPYFA-ZETCQYMHSA-N 0 0 187.239 0.210 10 0 ACAERN CCn1ccc(N[S@@](=O)CC)n1 687784571 572112257 /nfs/dbraw/zinc/11/22/57/572112257.db2.gz ZPVNMHUXQBAJOF-LBPRGKRZSA-N 0 0 187.268 0.999 10 0 ACAERN CC1(C)[NH2+][C@](C)(C(=O)[O-])CS1 34826205 572112270 /nfs/dbraw/zinc/11/22/70/572112270.db2.gz DUNWQQRRJJVNLH-ZETCQYMHSA-N 0 0 175.253 0.902 10 0 ACAERN CC[C@H](O)C(=O)c1ccn(C)n1 234059874 572112282 /nfs/dbraw/zinc/11/22/82/572112282.db2.gz XVKXPGDFLQOGBR-ZETCQYMHSA-N 0 0 168.196 0.374 10 0 ACAERN CCOCc1ccc(C(N)=O)cc1N 37274230 572112299 /nfs/dbraw/zinc/11/22/99/572112299.db2.gz GNPYHRQNRJXWDI-UHFFFAOYSA-N 0 0 194.234 0.904 10 0 ACAERN CC(C)[C@H](O)[C@@H]1COC(=O)C1 207253425 572112328 /nfs/dbraw/zinc/11/23/28/572112328.db2.gz PVDXPHUWEAQKLY-XPUUQOCRSA-N 0 0 158.197 0.566 10 0 ACAERN Cc1nc(-c2nonc2C)no1 34925417 572112351 /nfs/dbraw/zinc/11/23/51/572112351.db2.gz SLBFKYOLFTYHIS-UHFFFAOYSA-N 0 0 166.140 0.736 10 0 ACAERN CN(C)CC[NH2+]CCCC(=O)[O-] 37286612 572112656 /nfs/dbraw/zinc/11/26/56/572112656.db2.gz UWZSCJCMHRWUPO-UHFFFAOYSA-N 0 0 174.244 0.002 10 0 ACAERN CC=CC(=O)NCCc1c[nH]cn1 82776876 572112379 /nfs/dbraw/zinc/11/23/79/572112379.db2.gz NWWTZDLEZVYVDL-NSCUHMNNSA-N 0 0 179.223 0.645 10 0 ACAERN [NH3+]C[C@@H](Sc1ccccn1)C(=O)[O-] 82776199 572112407 /nfs/dbraw/zinc/11/24/07/572112407.db2.gz RQBJJZZWKJOBLS-ZCFIWIBFSA-N 0 0 198.247 0.586 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1COC(=O)C1 207253469 572112418 /nfs/dbraw/zinc/11/24/18/572112418.db2.gz PVDXPHUWEAQKLY-POYBYMJQSA-N 0 0 158.197 0.566 10 0 ACAERN CCc1onc(C(=O)[O-])c1C[NH3+] 34925279 572112422 /nfs/dbraw/zinc/11/24/22/572112422.db2.gz CFYBHCBDUOQFEV-UHFFFAOYSA-N 0 0 170.168 0.394 10 0 ACAERN CCn1nccc1[C@@](C)([NH3+])COC 687783754 572112458 /nfs/dbraw/zinc/11/24/58/572112458.db2.gz OGBVFYAINUWZAL-VIFPVBQESA-N 0 0 183.255 0.723 10 0 ACAERN COCCOCCCC(=O)OC 37286839 572112534 /nfs/dbraw/zinc/11/25/34/572112534.db2.gz YOYCPIJENNGLKS-UHFFFAOYSA-N 0 0 176.212 0.603 10 0 ACAERN CC[S@](=O)NCc1cnn(C)c1 687784428 572112568 /nfs/dbraw/zinc/11/25/68/572112568.db2.gz TXZSZXHCVIGKDC-LBPRGKRZSA-N 0 0 187.268 0.193 10 0 ACAERN CCn1nccc1[C@](C)([NH3+])COC 687783752 572112576 /nfs/dbraw/zinc/11/25/76/572112576.db2.gz OGBVFYAINUWZAL-SECBINFHSA-N 0 0 183.255 0.723 10 0 ACAERN CC(=O)C[C@H]1C[C@@H](C)NC(=S)N1 34924693 572112613 /nfs/dbraw/zinc/11/26/13/572112613.db2.gz MVALLUYLYBNVSH-IYSWYEEDSA-N 0 0 186.280 0.590 10 0 ACAERN CS[C@H]1CCC[C@@H]1[NH2+]CC(=O)[O-] 235143109 572112619 /nfs/dbraw/zinc/11/26/19/572112619.db2.gz JJJVIZINPNWPEM-BQBZGAKWSA-N 0 0 189.280 0.945 10 0 ACAERN COC(C)(C)[C@@H](O)COC1COC1 300943343 572112859 /nfs/dbraw/zinc/11/28/59/572112859.db2.gz GLNOLJQRSAJBGN-QMMMGPOBSA-N 0 0 190.239 0.188 10 0 ACAERN CC[S@@](=O)NCc1cc(C)on1 687785221 572113053 /nfs/dbraw/zinc/11/30/53/572113053.db2.gz VCDNXCMTGJYPAD-GFCCVEGCSA-N 0 0 188.252 0.756 10 0 ACAERN CN(CC(N)=O)c1ccc(C=O)cc1 37268810 572113155 /nfs/dbraw/zinc/11/31/55/572113155.db2.gz ZMSXNFQPUYOAOB-UHFFFAOYSA-N 0 0 192.218 0.421 10 0 ACAERN COC(=O)CCCN1CCCCC1=O 37287096 572113173 /nfs/dbraw/zinc/11/31/73/572113173.db2.gz POMDKNQZEUHDBJ-UHFFFAOYSA-N 0 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0.756 10 0 ACAERN CC[S@](=O)NCc1ncc(C)o1 687785204 572113783 /nfs/dbraw/zinc/11/37/83/572113783.db2.gz SSKOOWBHOMOSQF-LBPRGKRZSA-N 0 0 188.252 0.756 10 0 ACAERN O[C@@H](c1cnccn1)C1CC1 17787103 572113925 /nfs/dbraw/zinc/11/39/25/572113925.db2.gz RYDFTNJBYUVBRW-MRVPVSSYSA-N 0 0 150.181 0.920 10 0 ACAERN CNC(=O)Nc1cnc(C)cn1 146119567 572114718 /nfs/dbraw/zinc/11/47/18/572114718.db2.gz RONZKCOYMGOIJL-UHFFFAOYSA-N 0 0 166.184 0.536 10 0 ACAERN C[P@@](=O)([O-])[C@H]1CC[C@H]([NH3+])C1 35000776 572114025 /nfs/dbraw/zinc/11/40/25/572114025.db2.gz UZYOCLIUKWOFON-WDSKDSINSA-N 0 0 163.157 0.766 10 0 ACAERN COC(C)(C)[C@@H](O)C[C@@H](C)O 17702190 572114044 /nfs/dbraw/zinc/11/40/44/572114044.db2.gz RZUAFZLSYNRQOI-RQJHMYQMSA-N 0 0 162.229 0.543 10 0 ACAERN CCCCNc1cc(N)nc(=O)[nH]1 17747608 572114070 /nfs/dbraw/zinc/11/40/70/572114070.db2.gz NRMZSBDXMQBQSP-UHFFFAOYSA-N 0 0 182.227 0.564 10 0 ACAERN [NH3+]C[C@@H](OCc1ccncc1)C(=O)[O-] 300940915 572114102 /nfs/dbraw/zinc/11/41/02/572114102.db2.gz 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/nfs/dbraw/zinc/11/44/50/572114450.db2.gz PNBQSFWBOVJHRY-RGNHYFCHSA-N 0 0 189.280 0.533 10 0 ACAERN COC(C)(C)[C@H](O)C[C@H](C)O 17702196 572114488 /nfs/dbraw/zinc/11/44/88/572114488.db2.gz RZUAFZLSYNRQOI-NKWVEPMBSA-N 0 0 162.229 0.543 10 0 ACAERN CC(C)CNC(=O)c1c[nH]nc1N 34976341 572114741 /nfs/dbraw/zinc/11/47/41/572114741.db2.gz GSFYYAHDKSQHET-UHFFFAOYSA-N 0 0 182.227 0.378 10 0 ACAERN C[C@@H]1O[C@@H]2CCCO[C@H]2C[C@H]1O 34963247 572114632 /nfs/dbraw/zinc/11/46/32/572114632.db2.gz HCFOBDUQBOTPAB-KDXUFGMBSA-N 0 0 172.224 0.704 10 0 ACAERN CCOc1nc(C)ncc1C(=O)OC 300944650 572114762 /nfs/dbraw/zinc/11/47/62/572114762.db2.gz SOTRZJIFDWGMDU-UHFFFAOYSA-N 0 0 196.206 0.970 10 0 ACAERN COC(C)(C)[C@H](O)C[C@@H](C)O 17702192 572114772 /nfs/dbraw/zinc/11/47/72/572114772.db2.gz RZUAFZLSYNRQOI-RNFRBKRXSA-N 0 0 162.229 0.543 10 0 ACAERN [NH3+]C[C@H](OCc1ccncc1)C(=O)[O-] 300940918 572114833 /nfs/dbraw/zinc/11/48/33/572114833.db2.gz DQNGDVIHTGMGKM-QMMMGPOBSA-N 0 0 196.206 0.010 10 0 ACAERN O[C@H](c1cnccn1)C1CC1 17787100 572114835 /nfs/dbraw/zinc/11/48/35/572114835.db2.gz RYDFTNJBYUVBRW-QMMMGPOBSA-N 0 0 150.181 0.920 10 0 ACAERN O[C@@H](c1ccncn1)C1CC1 17787031 572115545 /nfs/dbraw/zinc/11/55/45/572115545.db2.gz VMEHJWMJRJCTBQ-MRVPVSSYSA-N 0 0 150.181 0.920 10 0 ACAERN COCC(=O)N[C@H](C(C)=O)C(C)C 37329912 572114872 /nfs/dbraw/zinc/11/48/72/572114872.db2.gz INPCWWHCBXFCCE-VIFPVBQESA-N 0 0 187.239 0.363 10 0 ACAERN CCCn1nncc1N(C)C[C@@H](C)O 300942621 572114882 /nfs/dbraw/zinc/11/48/82/572114882.db2.gz NJZYODJZCXLRRD-MRVPVSSYSA-N 0 0 198.270 0.505 10 0 ACAERN C[C@@H](C[NH2+]Cc1cccnn1)C(=O)[O-] 235144256 572114945 /nfs/dbraw/zinc/11/49/45/572114945.db2.gz MZMZLIXCVDXGLW-ZETCQYMHSA-N 0 0 195.222 0.287 10 0 ACAERN CC[S@@](=O)NCc1nc(C)no1 687784805 572115033 /nfs/dbraw/zinc/11/50/33/572115033.db2.gz JPRFOVYBEUSZLI-GFCCVEGCSA-N 0 0 189.240 0.151 10 0 ACAERN CC[S@@](=O)NCc1ncc(C)o1 687785202 572115049 /nfs/dbraw/zinc/11/50/49/572115049.db2.gz SSKOOWBHOMOSQF-GFCCVEGCSA-N 0 0 188.252 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188.296 0.519 10 0 ACAERN COC(C)(C)[C@H](O)COC1COC1 300943342 572115210 /nfs/dbraw/zinc/11/52/10/572115210.db2.gz GLNOLJQRSAJBGN-MRVPVSSYSA-N 0 0 190.239 0.188 10 0 ACAERN O=C(C1=CCCCO1)N1CC1 17781482 572115235 /nfs/dbraw/zinc/11/52/35/572115235.db2.gz UWPVIIVIBVTFSX-UHFFFAOYSA-N 0 0 153.181 0.523 10 0 ACAERN CC(C)[C@H](O)C[NH+]1CC(C(=O)[O-])C1 300945008 572115240 /nfs/dbraw/zinc/11/52/40/572115240.db2.gz YMUSIZVRWRDFSC-MRVPVSSYSA-N 0 0 187.239 0.020 10 0 ACAERN COCCCS[C@H]1COC[C@@H]1O 393339655 572115244 /nfs/dbraw/zinc/11/52/44/572115244.db2.gz UPKLLXREPBBKTF-YUMQZZPRSA-N 0 0 192.280 0.516 10 0 ACAERN CNC(=O)CN(C)[C@@H](C)CC(C)=O 82792214 572115304 /nfs/dbraw/zinc/11/53/04/572115304.db2.gz JQTVJBCPHQSPPA-ZETCQYMHSA-N 0 0 186.255 0.032 10 0 ACAERN C[C@@H](O)CCCNc1cnnn1C 300943748 572115332 /nfs/dbraw/zinc/11/53/32/572115332.db2.gz NMPIPSYOZOVORV-SSDOTTSWSA-N 0 0 184.243 0.388 10 0 ACAERN CCC(O)(CC)CNc1cnnn1C 300945995 572115384 /nfs/dbraw/zinc/11/53/84/572115384.db2.gz 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/nfs/dbraw/zinc/11/59/87/572115987.db2.gz WPXBVJOWHRSDCY-QMMMGPOBSA-N 0 0 197.238 0.906 10 0 ACAERN CC[S@](=O)N1CC[C@@](C)(OC)C1 687785765 572115992 /nfs/dbraw/zinc/11/59/92/572115992.db2.gz RNKQCIYPGUPJFF-PELKAZGASA-N 0 0 191.296 0.781 10 0 ACAERN COCCCS[C@@H]1COC[C@@H]1O 393339653 572115999 /nfs/dbraw/zinc/11/59/99/572115999.db2.gz UPKLLXREPBBKTF-JGVFFNPUSA-N 0 0 192.280 0.516 10 0 ACAERN COCCCS[C@@H]1COC[C@H]1O 393339652 572116003 /nfs/dbraw/zinc/11/60/03/572116003.db2.gz UPKLLXREPBBKTF-HTQZYQBOSA-N 0 0 192.280 0.516 10 0 ACAERN Cc1nc2cc(N)ncc2c(=O)[nH]1 35063863 572116077 /nfs/dbraw/zinc/11/60/77/572116077.db2.gz UCAAAPSEGCETAN-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN O[C@@H]1CC[C@H]2S[C@@H]12 35065978 572116611 /nfs/dbraw/zinc/11/66/11/572116611.db2.gz YJYDUEHTXOHUHN-WDCZJNDASA-N 0 0 116.185 0.625 10 0 ACAERN CCOC(=O)[C@@H]1COCCS1 80645931 572116348 /nfs/dbraw/zinc/11/63/48/572116348.db2.gz RWDWSZOKDXPNHX-LURJTMIESA-N 0 0 176.237 0.682 10 0 ACAERN CC[S@](=O)N1CCN(C)[C@@H](C)C1 687785572 572116388 /nfs/dbraw/zinc/11/63/88/572116388.db2.gz MDYPYBIPZOBQTF-UFBFGSQYSA-N 0 0 190.312 0.306 10 0 ACAERN COCC[S@@](=O)[C@H](C)CC(C)=O 82800388 572116396 /nfs/dbraw/zinc/11/63/96/572116396.db2.gz UZOSOGZAIOIZKX-PELKAZGASA-N 0 0 192.280 0.749 10 0 ACAERN O=C1N[C@H]2C[C@@H]1C=C2C(F)(F)F 35075387 572116403 /nfs/dbraw/zinc/11/64/03/572116403.db2.gz UZCSYKLVSYOLND-UCORVYFPSA-N 0 0 177.125 0.993 10 0 ACAERN O[C@H](c1cncnc1)C1CC1 17786956 572116406 /nfs/dbraw/zinc/11/64/06/572116406.db2.gz MSPRNXDRUFWZPM-QMMMGPOBSA-N 0 0 150.181 0.920 10 0 ACAERN C[NH2+][C@](C)(C[C@@H](C)OC)C(=O)[O-] 82801741 572116483 /nfs/dbraw/zinc/11/64/83/572116483.db2.gz PZTQSKVMXPOGBC-HTRCEHHLSA-N 0 0 175.228 0.474 10 0 ACAERN O=C([O-])[C@H](C1CC1)[NH+]1CCC1 17760656 572116546 /nfs/dbraw/zinc/11/65/46/572116546.db2.gz DEPUMYIVXOMITO-ZETCQYMHSA-N 0 0 155.197 0.555 10 0 ACAERN COCCCS[C@H]1COC[C@H]1O 393339654 572116640 /nfs/dbraw/zinc/11/66/40/572116640.db2.gz UPKLLXREPBBKTF-SFYZADRCSA-N 0 0 192.280 0.516 10 0 ACAERN CN(C)C(=S)NC[C@H]1CCCO1 35082153 572116585 /nfs/dbraw/zinc/11/65/85/572116585.db2.gz VFWLXVXXIRLIDK-SSDOTTSWSA-N 0 0 188.296 0.602 10 0 ACAERN O=C1c2cccn2[C@H](O)[C@@H]2CCCN12 35077252 572116590 /nfs/dbraw/zinc/11/65/90/572116590.db2.gz HCUUPLSJSZHJSJ-WCBMZHEXSA-N 0 0 192.218 0.597 10 0 ACAERN O=C1CCN(CCOC2CC2)CC1 711764249 572116687 /nfs/dbraw/zinc/11/66/87/572116687.db2.gz AJHRYXLSVZHTTO-UHFFFAOYSA-N 0 0 183.251 0.830 10 0 ACAERN CC[NH2+][C@@](C)(C[C@H](C)OC)C(=O)[O-] 82801886 572116852 /nfs/dbraw/zinc/11/68/52/572116852.db2.gz HNVNVMYOXIQIDN-CBAPKCEASA-N 0 0 189.255 0.864 10 0 ACAERN CON(CCO)c1nc(C)ns1 393339634 572116942 /nfs/dbraw/zinc/11/69/42/572116942.db2.gz UIIKECTZMXZVMP-UHFFFAOYSA-N 0 0 189.240 0.207 10 0 ACAERN C[C@@H]1COC[C@@H](C)N1C=O 80721714 572116947 /nfs/dbraw/zinc/11/69/47/572116947.db2.gz VHAHNSJYITUHQR-RNFRBKRXSA-N 0 0 143.186 0.252 10 0 ACAERN COc1c(O)cc(CO)cc1O 35078561 572116963 /nfs/dbraw/zinc/11/69/63/572116963.db2.gz CCZSPEMGEIWYHD-UHFFFAOYSA-N 0 0 170.164 0.599 10 0 ACAERN CCN1CCN([S@@](=O)CC)CC1 687785712 572116983 /nfs/dbraw/zinc/11/69/83/572116983.db2.gz QCFFSULPIGFEAP-LBPRGKRZSA-N 0 0 190.312 0.308 10 0 ACAERN CCn1nncc1[C@@H](O)[C@H](O)C1CC1 300946194 572119420 /nfs/dbraw/zinc/11/94/20/572119420.db2.gz WRALRVNIYKOMML-RKDXNWHRSA-N 0 0 197.238 0.102 10 0 ACAERN CC[S@](=O)N1CCN(C)[C@H](C)C1 687785569 572117069 /nfs/dbraw/zinc/11/70/69/572117069.db2.gz MDYPYBIPZOBQTF-PELKAZGASA-N 0 0 190.312 0.306 10 0 ACAERN CC[S@@](=O)N1CCN(C)[C@@H](C)C1 687785571 572117295 /nfs/dbraw/zinc/11/72/95/572117295.db2.gz MDYPYBIPZOBQTF-QPUJVOFHSA-N 0 0 190.312 0.306 10 0 ACAERN O[C@@H]1CC[C@@H]2S[C@@H]21 35065595 572117216 /nfs/dbraw/zinc/11/72/16/572117216.db2.gz YJYDUEHTXOHUHN-MROZADKFSA-N 0 0 116.185 0.625 10 0 ACAERN CCn1c(C)nnc1CO 17811188 572117269 /nfs/dbraw/zinc/11/72/69/572117269.db2.gz CIJKPWGNYLLPPB-UHFFFAOYSA-N 0 0 141.174 0.099 10 0 ACAERN CC(C)[S@](=O)N=S(C)(C)=O 687785489 572117329 /nfs/dbraw/zinc/11/73/29/572117329.db2.gz YZUXZTKMDQXSFZ-VIFPVBQESA-N 0 0 183.298 0.786 10 0 ACAERN CCOC(=O)C1=NO[C@H]2CC[C@@H](O)[C@@H]12 35078965 572117375 /nfs/dbraw/zinc/11/73/75/572117375.db2.gz DZDBCWQYIBISJA-DSYKOEDSSA-N 0 0 199.206 0.075 10 0 ACAERN COCCOCC(=O)c1cccn1C 37345233 572117432 /nfs/dbraw/zinc/11/74/32/572117432.db2.gz VDTWJMMWIJEAKA-UHFFFAOYSA-N 0 0 197.234 0.871 10 0 ACAERN COCC[S@@](=O)[C@@H](C)CC(C)=O 82800386 572117459 /nfs/dbraw/zinc/11/74/59/572117459.db2.gz UZOSOGZAIOIZKX-UFBFGSQYSA-N 0 0 192.280 0.749 10 0 ACAERN C[C@H]1OCC[C@H]1C[NH2+]CCC(=O)[O-] 235631246 572117652 /nfs/dbraw/zinc/11/76/52/572117652.db2.gz XETYNTZPAFPLMQ-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN COCCOCC(=O)c1ccn(C)c1 37345273 572117674 /nfs/dbraw/zinc/11/76/74/572117674.db2.gz PYSDOVVFWVJTRG-UHFFFAOYSA-N 0 0 197.234 0.871 10 0 ACAERN COCC[S@](=O)[C@@H](C)CC(C)=O 82800383 572117723 /nfs/dbraw/zinc/11/77/23/572117723.db2.gz UZOSOGZAIOIZKX-QPUJVOFHSA-N 0 0 192.280 0.749 10 0 ACAERN CN1CCN(NCCCF)CC1 215040999 572117751 /nfs/dbraw/zinc/11/77/51/572117751.db2.gz JOHGACPUQCLDII-UHFFFAOYSA-N 0 0 175.251 0.098 10 0 ACAERN C=C[C@@H](O)[C@@H]1OC(C)(C)OCC1=O 35032603 572117834 /nfs/dbraw/zinc/11/78/34/572117834.db2.gz ILXWBFGLBIBTHI-SVRRBLITSA-N 0 0 186.207 0.254 10 0 ACAERN CC(C)[S@@](=O)N=S(C)(C)=O 687785487 572117897 /nfs/dbraw/zinc/11/78/97/572117897.db2.gz YZUXZTKMDQXSFZ-SECBINFHSA-N 0 0 183.298 0.786 10 0 ACAERN COCC[S@](=O)[C@H](C)CC(C)=O 82800384 572117932 /nfs/dbraw/zinc/11/79/32/572117932.db2.gz UZOSOGZAIOIZKX-PRHODGIISA-N 0 0 192.280 0.749 10 0 ACAERN CSC(=O)NC(C)=O 35029211 572118021 /nfs/dbraw/zinc/11/80/21/572118021.db2.gz BJEFDLPWPWOKSQ-UHFFFAOYSA-N 0 0 133.172 0.606 10 0 ACAERN CC[NH2+][C@@](C)(C[C@@H](C)OC)C(=O)[O-] 82801884 572118054 /nfs/dbraw/zinc/11/80/54/572118054.db2.gz HNVNVMYOXIQIDN-APPZFPTMSA-N 0 0 189.255 0.864 10 0 ACAERN C[C@H]1OCC[C@H]1C[NH2+]CC(=O)[O-] 235629684 572118059 /nfs/dbraw/zinc/11/80/59/572118059.db2.gz HFUAZOAVJPQGIF-RQJHMYQMSA-N 0 0 173.212 0.086 10 0 ACAERN COC[C@@H](C)SC[C@@H]([NH3+])C(=O)[O-] 69548854 572120130 /nfs/dbraw/zinc/12/01/30/572120130.db2.gz PVYHPHMGRHJQKQ-PHDIDXHHSA-N 0 0 193.268 0.166 10 0 ACAERN CC(=O)[C@H]1OC(=O)C[C@H]1C 196194087 572120132 /nfs/dbraw/zinc/12/01/32/572120132.db2.gz DXGSUSHZJURHIN-FBCQKBJTSA-N 0 0 142.154 0.527 10 0 ACAERN CC[S@](=O)N1CC[C@](C)(OC)C1 687785768 572118261 /nfs/dbraw/zinc/11/82/61/572118261.db2.gz RNKQCIYPGUPJFF-UFBFGSQYSA-N 0 0 191.296 0.781 10 0 ACAERN CC[NH2+][C@](C)(C[C@H](C)OC)C(=O)[O-] 82801887 572118232 /nfs/dbraw/zinc/11/82/32/572118232.db2.gz HNVNVMYOXIQIDN-IONNQARKSA-N 0 0 189.255 0.864 10 0 ACAERN CCN1CCN([S@](=O)CC)CC1 687785711 572118329 /nfs/dbraw/zinc/11/83/29/572118329.db2.gz QCFFSULPIGFEAP-GFCCVEGCSA-N 0 0 190.312 0.308 10 0 ACAERN CNN1CC[C@H]1C 146216467 572118337 /nfs/dbraw/zinc/11/83/37/572118337.db2.gz BCDBWRPONNLJQC-RXMQYKEDSA-N 0 0 100.165 0.215 10 0 ACAERN CC[NH2+][C@](C)(C[C@@H](C)OC)C(=O)[O-] 82801885 572118338 /nfs/dbraw/zinc/11/83/38/572118338.db2.gz HNVNVMYOXIQIDN-VXNVDRBHSA-N 0 0 189.255 0.864 10 0 ACAERN C[C@H](O)CNCC(=O)OC(C)(C)C 37394158 572118373 /nfs/dbraw/zinc/11/83/73/572118373.db2.gz WEVDGKVAIPIWNQ-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN CN(C)C=Cc1ncnc2[nH]cnc12 35070897 572118378 /nfs/dbraw/zinc/11/83/78/572118378.db2.gz NRMQFRHNMPXNII-ONEGZZNKSA-N 0 0 189.222 0.885 10 0 ACAERN CCc1nc2ccc(F)cc2[n+]([O-])n1 35031320 572118425 /nfs/dbraw/zinc/11/84/25/572118425.db2.gz OLEGPUVSXPEZKJ-UHFFFAOYSA-N 0 0 193.181 0.965 10 0 ACAERN Cc1cc2oc(=O)c(N)cc2c(=O)o1 35023772 572118458 /nfs/dbraw/zinc/11/84/58/572118458.db2.gz NHUOTKNKOACGCG-UHFFFAOYSA-N 0 0 193.158 0.637 10 0 ACAERN C[C@@]12CCCN1C(=O)CCC2=O 35049106 572118504 /nfs/dbraw/zinc/11/85/04/572118504.db2.gz NXZRYPGPKVAHQO-VIFPVBQESA-N 0 0 167.208 0.730 10 0 ACAERN O=CN[C@@H]1CCO[C@H]1C1CC1 17978865 572118522 /nfs/dbraw/zinc/11/85/22/572118522.db2.gz RQOGJLQCDXLALY-SFYZADRCSA-N 0 0 155.197 0.300 10 0 ACAERN CCCCOC(=O)CNCCOC 37390587 572118530 /nfs/dbraw/zinc/11/85/30/572118530.db2.gz ODYAFOGOEINNLS-UHFFFAOYSA-N 0 0 189.255 0.566 10 0 ACAERN Fc1cccn2nnnc12 35076134 572118538 /nfs/dbraw/zinc/11/85/38/572118538.db2.gz CYNSYOBVMRKWIO-UHFFFAOYSA-N 0 0 138.105 0.263 10 0 ACAERN CCn1nncc1[C@H](O)[C@H](O)C1CC1 300946169 572118599 /nfs/dbraw/zinc/11/85/99/572118599.db2.gz WRALRVNIYKOMML-BDAKNGLRSA-N 0 0 197.238 0.102 10 0 ACAERN CC[S@@](=O)N1CCN(C)[C@H](C)C1 687785570 572118616 /nfs/dbraw/zinc/11/86/16/572118616.db2.gz MDYPYBIPZOBQTF-PRHODGIISA-N 0 0 190.312 0.306 10 0 ACAERN CCOCCCNN1CCOCC1 215117859 572120737 /nfs/dbraw/zinc/12/07/37/572120737.db2.gz NEKDVAIRYGHXOQ-UHFFFAOYSA-N 0 0 188.271 0.250 10 0 ACAERN CN(C)C(=S)NC[C@@H]1CCCO1 35082152 572118635 /nfs/dbraw/zinc/11/86/35/572118635.db2.gz VFWLXVXXIRLIDK-ZETCQYMHSA-N 0 0 188.296 0.602 10 0 ACAERN CCc1nc2cc(F)ccc2[n+]([O-])n1 35027796 572118647 /nfs/dbraw/zinc/11/86/47/572118647.db2.gz BIEPCOVSTURJLD-UHFFFAOYSA-N 0 0 193.181 0.965 10 0 ACAERN CCn1nncc1[C@H](O)[C@@H](O)C1CC1 300946187 572118663 /nfs/dbraw/zinc/11/86/63/572118663.db2.gz WRALRVNIYKOMML-IUCAKERBSA-N 0 0 197.238 0.102 10 0 ACAERN C[C@@H](C[NH2+]Cc1ccncn1)C(=O)[O-] 235149336 572118675 /nfs/dbraw/zinc/11/86/75/572118675.db2.gz DENMGTUWNRDSEL-ZETCQYMHSA-N 0 0 195.222 0.287 10 0 ACAERN COCCNC(=S)N(C)C 35082143 572118681 /nfs/dbraw/zinc/11/86/81/572118681.db2.gz DACMDILROMMJQM-UHFFFAOYSA-N 0 0 162.258 0.069 10 0 ACAERN COC1(OC)NC(=O)c2ccccc21 35068706 572118788 /nfs/dbraw/zinc/11/87/88/572118788.db2.gz PREYMAUNXHKTAW-UHFFFAOYSA-N 0 0 193.202 0.833 10 0 ACAERN CCCCCC(=O)c1nnnn1C 687919463 572118796 /nfs/dbraw/zinc/11/87/96/572118796.db2.gz DBFJFXIOFUIBIH-UHFFFAOYSA-N 0 0 182.227 0.973 10 0 ACAERN N[C@@H]1C(=O)O[C@H]2CCC[C@H]21 17902106 572118849 /nfs/dbraw/zinc/11/88/49/572118849.db2.gz RMXJQSYXVKBIOR-SRQIZXRXSA-N 0 0 141.170 0.039 10 0 ACAERN CC[S@@](=O)N1CC[C@](C)(OC)C1 687785767 572118856 /nfs/dbraw/zinc/11/88/56/572118856.db2.gz RNKQCIYPGUPJFF-QPUJVOFHSA-N 0 0 191.296 0.781 10 0 ACAERN C/C=C\C(=O)N(CC(=O)OC)C(C)C 215099126 572118919 /nfs/dbraw/zinc/11/89/19/572118919.db2.gz NHCLUPQLJWYHJO-WAYWQWQTSA-N 0 0 199.250 0.973 10 0 ACAERN C[NH2+][C@@](C)(C[C@@H](C)OC)C(=O)[O-] 82801739 572118981 /nfs/dbraw/zinc/11/89/81/572118981.db2.gz PZTQSKVMXPOGBC-SVRRBLITSA-N 0 0 175.228 0.474 10 0 ACAERN CC[S@@](=O)N1CC[C@@](C)(OC)C1 687785766 572118997 /nfs/dbraw/zinc/11/89/97/572118997.db2.gz RNKQCIYPGUPJFF-PRHODGIISA-N 0 0 191.296 0.781 10 0 ACAERN C[NH2+][C@@](C)(C[C@H](C)OC)C(=O)[O-] 82801738 572119047 /nfs/dbraw/zinc/11/90/47/572119047.db2.gz PZTQSKVMXPOGBC-XPUUQOCRSA-N 0 0 175.228 0.474 10 0 ACAERN C[C@H](O)CC[C@@H](F)[C@@H](C)O 196193236 572120770 /nfs/dbraw/zinc/12/07/70/572120770.db2.gz GKLZWEPXEMHDQP-RRKCRQDMSA-N 0 0 150.193 0.866 10 0 ACAERN NC(=O)C[C@H](N)c1nccn1C1CC1 711783510 572119077 /nfs/dbraw/zinc/11/90/77/572119077.db2.gz NXKXLXRMMZYDDW-ZETCQYMHSA-N 0 0 194.238 0.093 10 0 ACAERN Nc1ccc2c(c1N)CCC2=O 35033503 572119091 /nfs/dbraw/zinc/11/90/91/572119091.db2.gz RHTOCKZWDSKUNK-UHFFFAOYSA-N 0 0 162.192 0.980 10 0 ACAERN OCCc1nccn1C1CC1 17998131 572119181 /nfs/dbraw/zinc/11/91/81/572119181.db2.gz SMTSWZKSCVNODM-UHFFFAOYSA-N 0 0 152.197 0.753 10 0 ACAERN C/C=C\C(=O)Nc1ncc[nH]1 215117347 572120779 /nfs/dbraw/zinc/12/07/79/572120779.db2.gz DQHUGEUDVNIQJK-IHWYPQMZSA-N 0 0 151.169 0.924 10 0 ACAERN C1CNN(CCOC2CC2)C1 711776990 572119293 /nfs/dbraw/zinc/11/92/93/572119293.db2.gz QCKVPBDIYBDEJE-UHFFFAOYSA-N 0 0 156.229 0.376 10 0 ACAERN [NH3+][C@@H]1CO[P@@](=O)([O-])[C@@H](F)C1 35034922 572119298 /nfs/dbraw/zinc/11/92/98/572119298.db2.gz PKVSLZISGANMFM-IUYQGCFVSA-N 0 0 169.092 0.215 10 0 ACAERN CNN1CC[C@@H]1C 146216656 572119338 /nfs/dbraw/zinc/11/93/38/572119338.db2.gz BCDBWRPONNLJQC-YFKPBYRVSA-N 0 0 100.165 0.215 10 0 ACAERN COC1(OC)CC[C@H](C)C1=O 196188036 572120781 /nfs/dbraw/zinc/12/07/81/572120781.db2.gz JGUSHJLTEDDCOL-LURJTMIESA-N 0 0 158.197 0.975 10 0 ACAERN O=CN[C@@H]1CCO[C@@H]1C1CC1 17978861 572119385 /nfs/dbraw/zinc/11/93/85/572119385.db2.gz RQOGJLQCDXLALY-HTQZYQBOSA-N 0 0 155.197 0.300 10 0 ACAERN COc1nccc2c1COC2=O 35051137 572119407 /nfs/dbraw/zinc/11/94/07/572119407.db2.gz GKQIBRIEXOOANY-UHFFFAOYSA-N 0 0 165.148 0.761 10 0 ACAERN CN1C(=O)N[C@@H]2CCC[C@H]21 17902458 572119512 /nfs/dbraw/zinc/11/95/12/572119512.db2.gz GCBIHXTZIIEMGC-PHDIDXHHSA-N 0 0 140.186 0.563 10 0 ACAERN CN1C(=O)N[C@@H]2CCC[C@@H]21 17902460 572119538 /nfs/dbraw/zinc/11/95/38/572119538.db2.gz GCBIHXTZIIEMGC-RITPCOANSA-N 0 0 140.186 0.563 10 0 ACAERN CCCO[C@@H](C)C[C@](C)([NH3+])C(=O)[O-] 82805126 572120808 /nfs/dbraw/zinc/12/08/08/572120808.db2.gz HVXDGJOILBWRPE-CBAPKCEASA-N 0 0 189.255 0.994 10 0 ACAERN CCO[C@H](C)C[C@](C)([NH3+])C(=O)[O-] 82802065 572119579 /nfs/dbraw/zinc/11/95/79/572119579.db2.gz QGUSCTCRHUKZFX-SVRRBLITSA-N 0 0 175.228 0.604 10 0 ACAERN CC[C@@H](C)c1cc(N)n(CCO)n1 37400139 572119614 /nfs/dbraw/zinc/11/96/14/572119614.db2.gz GROXULUNQQOKTQ-SSDOTTSWSA-N 0 0 183.255 0.971 10 0 ACAERN CCO[C@@H](C)C[C@@](C)([NH3+])C(=O)[O-] 82802066 572119673 /nfs/dbraw/zinc/11/96/73/572119673.db2.gz QGUSCTCRHUKZFX-POYBYMJQSA-N 0 0 175.228 0.604 10 0 ACAERN CC(=O)[C@@H]1OC(=O)C[C@H]1C 196194101 572119677 /nfs/dbraw/zinc/11/96/77/572119677.db2.gz DXGSUSHZJURHIN-CLZZGJSISA-N 0 0 142.154 0.527 10 0 ACAERN CN1C(=O)N[C@H]2CCC[C@@H]21 17902455 572119770 /nfs/dbraw/zinc/11/97/70/572119770.db2.gz GCBIHXTZIIEMGC-WDSKDSINSA-N 0 0 140.186 0.563 10 0 ACAERN C=C[Si](C)(C)C[C@H]([NH3+])C(=O)[O-] 196196658 572119771 /nfs/dbraw/zinc/11/97/71/572119771.db2.gz QWFWDPWUOJWVEC-LURJTMIESA-N 0 0 173.288 0.832 10 0 ACAERN CN(C)C(=O)[C@@H]1CC(=O)C1(C)C 196198397 572119776 /nfs/dbraw/zinc/11/97/76/572119776.db2.gz HZKKYCRTBMPLBN-LURJTMIESA-N 0 0 169.224 0.690 10 0 ACAERN Nc1cc2c(cc1Cl)C(=O)N[C@@H]2O 196187907 572119845 /nfs/dbraw/zinc/11/98/45/572119845.db2.gz WHKMEZTUQPVOKG-MRVPVSSYSA-N 0 0 198.609 0.657 10 0 ACAERN O=CN[C@H]1CCO[C@@H]1C1CC1 17978863 572119851 /nfs/dbraw/zinc/11/98/51/572119851.db2.gz RQOGJLQCDXLALY-JGVFFNPUSA-N 0 0 155.197 0.300 10 0 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/nfs/dbraw/zinc/13/42/57/572134257.db2.gz ZUVUSESAAWEFQE-JTQLQIEISA-N 0 0 183.251 0.997 10 0 ACAERN CCOC(=O)C(=O)N[C@@H](C)CC1CC1 69673976 572134262 /nfs/dbraw/zinc/13/42/62/572134262.db2.gz PACQFNGYWXNTBL-ZETCQYMHSA-N 0 0 199.250 0.854 10 0 ACAERN CC(C)[C@H](O)Cn1cccc1CO 300952515 572134341 /nfs/dbraw/zinc/13/43/41/572134341.db2.gz ZUVUSESAAWEFQE-SNVBAGLBSA-N 0 0 183.251 0.997 10 0 ACAERN COC(=O)CN[C@@H](C)C1(C)CC1 37467547 572134865 /nfs/dbraw/zinc/13/48/65/572134865.db2.gz KCABSHUTFXMLOA-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN CC(C)[S@](=O)N1CCOC[C@@H]1C 687787291 572134985 /nfs/dbraw/zinc/13/49/85/572134985.db2.gz SMWAVNSBJLNZPU-UFBFGSQYSA-N 0 0 191.296 0.779 10 0 ACAERN CC[S@](=O)N(C)[C@H]1CCO[C@H]1C 687787295 572135202 /nfs/dbraw/zinc/13/52/02/572135202.db2.gz SXBFBSWIBUKLEP-UBJUHAIHSA-N 0 0 191.296 0.779 10 0 ACAERN CC(C)[S@@](=O)Nc1cnccn1 687787298 572135288 /nfs/dbraw/zinc/13/52/88/572135288.db2.gz TUOVFAPXMOWQFR-GFCCVEGCSA-N 0 0 185.252 0.961 10 0 ACAERN CC[C@@H]1NCN([C@H]2C[C@@H]2CC)C1=O 234063346 572135302 /nfs/dbraw/zinc/13/53/02/572135302.db2.gz MQKHWQGKOJGXKN-CIUDSAMLSA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)[S@](=O)N1CCOC[C@H]1C 687787288 572135357 /nfs/dbraw/zinc/13/53/57/572135357.db2.gz SMWAVNSBJLNZPU-PELKAZGASA-N 0 0 191.296 0.779 10 0 ACAERN CC[S@](=O)N1CCOC(C)(C)C1 687787309 572135413 /nfs/dbraw/zinc/13/54/13/572135413.db2.gz UGAMDDPQWNDVIB-LBPRGKRZSA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@](=O)N[C@H]1CC[C@H](OC)C1 687786677 572135448 /nfs/dbraw/zinc/13/54/48/572135448.db2.gz UGLRDZJBAIZGIW-UBJUHAIHSA-N 0 0 191.296 0.827 10 0 ACAERN CC[S@](=O)N[C@H]1CC[C@@H](OC)C1 687786676 572135552 /nfs/dbraw/zinc/13/55/52/572135552.db2.gz UGLRDZJBAIZGIW-SXMVTHIZSA-N 0 0 191.296 0.827 10 0 ACAERN CCOC(=O)CNCc1nccn1C 37472653 572135773 /nfs/dbraw/zinc/13/57/73/572135773.db2.gz FXQFDWHRHREJLV-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN COc1cc(CNCCF)nn1C 300953575 572135582 /nfs/dbraw/zinc/13/55/82/572135582.db2.gz MEDOKZMPKFKUPM-UHFFFAOYSA-N 0 0 187.218 0.488 10 0 ACAERN CC[S@@](=O)NCC(C)(C)COC 687787386 572135612 /nfs/dbraw/zinc/13/56/12/572135612.db2.gz DCXDERWUATUYPI-GFCCVEGCSA-N 0 0 193.312 0.932 10 0 ACAERN CC[C@H](O)[C@@H](O)c1cncnc1 234060349 572135627 /nfs/dbraw/zinc/13/56/27/572135627.db2.gz LUVQYGKWOCSAAZ-YUMQZZPRSA-N 0 0 168.196 0.281 10 0 ACAERN CC[C@H](O)[C@@H](O)c1nccn1C 234060473 572135637 /nfs/dbraw/zinc/13/56/37/572135637.db2.gz VOZPEEIBPGSCMX-NKWVEPMBSA-N 0 0 170.212 0.224 10 0 ACAERN CC[S@](=O)N1CCC(OC)CC1 687787323 572135690 /nfs/dbraw/zinc/13/56/90/572135690.db2.gz UXKGDXGHVVXDBW-LBPRGKRZSA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@](=O)N[C@@H]1CC[C@H](OC)C1 687786674 572135750 /nfs/dbraw/zinc/13/57/50/572135750.db2.gz UGLRDZJBAIZGIW-LWINAJNOSA-N 0 0 191.296 0.827 10 0 ACAERN CC[C@H](O)[C@@H](O)c1nccnc1OC 234060497 572135764 /nfs/dbraw/zinc/13/57/64/572135764.db2.gz WMYDUPJCXVQKJI-POYBYMJQSA-N 0 0 198.222 0.290 10 0 ACAERN C[C@H](CO)NCC(=O)OC(C)(C)C 37473279 572137567 /nfs/dbraw/zinc/13/75/67/572137567.db2.gz UIZGKYRMHWTNDB-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN CCCCOC(=O)CN[C@@H](C)CO 37473280 572135876 /nfs/dbraw/zinc/13/58/76/572135876.db2.gz KMVXUTULRRTMIW-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN CCC[C@@H](C)[C@H](NN)C(OC)OC 300351014 572135945 /nfs/dbraw/zinc/13/59/45/572135945.db2.gz ZQRQHFKQMHJADJ-SFYZADRCSA-N 0 0 190.287 0.873 10 0 ACAERN CC[C@H](O)C(=O)c1nccn1C 234060278 572136030 /nfs/dbraw/zinc/13/60/30/572136030.db2.gz COVBHOUBTGHXLB-LURJTMIESA-N 0 0 168.196 0.374 10 0 ACAERN CC[S@](=O)N(C)[C@H]1CCO[C@@H]1C 687787292 572136045 /nfs/dbraw/zinc/13/60/45/572136045.db2.gz SXBFBSWIBUKLEP-LWINAJNOSA-N 0 0 191.296 0.779 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CC[C@H](O)C1)C(=O)[O-] 300376979 572136070 /nfs/dbraw/zinc/13/60/70/572136070.db2.gz NVCVUGOWKNNERW-FXQIFTODSA-N 0 0 187.239 0.210 10 0 ACAERN C[C@@H](CO)NCC(=O)OC(C)(C)C 37473278 572137586 /nfs/dbraw/zinc/13/75/86/572137586.db2.gz UIZGKYRMHWTNDB-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN CC[S@](=O)N[C@@H]1CC[C@@H](OC)C1 687786675 572136362 /nfs/dbraw/zinc/13/63/62/572136362.db2.gz UGLRDZJBAIZGIW-RWYTXXIDSA-N 0 0 191.296 0.827 10 0 ACAERN CC[C@H](O)[C@@H](O)c1cnn(C)c1 234060362 572136551 /nfs/dbraw/zinc/13/65/51/572136551.db2.gz COCOSHSHGVSRHS-YUMQZZPRSA-N 0 0 170.212 0.224 10 0 ACAERN CC(C)[S@@](=O)N1CCOC[C@@H]1C 687787290 572136603 /nfs/dbraw/zinc/13/66/03/572136603.db2.gz SMWAVNSBJLNZPU-QPUJVOFHSA-N 0 0 191.296 0.779 10 0 ACAERN CC[C@H](O)[C@@H](O)c1cnccn1 234060333 572136607 /nfs/dbraw/zinc/13/66/07/572136607.db2.gz JAJHRQFSLHCKTC-YUMQZZPRSA-N 0 0 168.196 0.281 10 0 ACAERN CC[S@](=O)NCCSC 687787311 572136659 /nfs/dbraw/zinc/13/66/59/572136659.db2.gz UJCYTPBBCVTCPU-VIFPVBQESA-N 0 0 167.299 0.623 10 0 ACAERN C[C@H]([NH2+]C[C@@H]1CC[C@H](O)C1)C(=O)[O-] 300376981 572136679 /nfs/dbraw/zinc/13/66/79/572136679.db2.gz NVCVUGOWKNNERW-RNJXMRFFSA-N 0 0 187.239 0.210 10 0 ACAERN CC[S@](=O)N[C@H]1CCC[C@H]1OC 687787320 572136823 /nfs/dbraw/zinc/13/68/23/572136823.db2.gz UUCAZUUKRSJOOQ-SXMVTHIZSA-N 0 0 191.296 0.827 10 0 ACAERN CCOC(=O)CNC1=NCCS1 37472736 572136861 /nfs/dbraw/zinc/13/68/61/572136861.db2.gz YOHRPUHFIKTOTI-UHFFFAOYSA-N 0 0 188.252 0.242 10 0 ACAERN CCCCOC(=O)CN[C@H](C)CO 37473281 572137061 /nfs/dbraw/zinc/13/70/61/572137061.db2.gz KMVXUTULRRTMIW-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CC(C)[S@](=O)Nc1cnccn1 687787299 572137171 /nfs/dbraw/zinc/13/71/71/572137171.db2.gz TUOVFAPXMOWQFR-LBPRGKRZSA-N 0 0 185.252 0.961 10 0 ACAERN CC[S@](=O)NCC(C)(C)COC 687787387 572137248 /nfs/dbraw/zinc/13/72/48/572137248.db2.gz DCXDERWUATUYPI-LBPRGKRZSA-N 0 0 193.312 0.932 10 0 ACAERN CC(C)[S@](=O)N1CCCOCC1 687787297 572137413 /nfs/dbraw/zinc/13/74/13/572137413.db2.gz TUFCUYMCXAHWOI-LBPRGKRZSA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@](=O)N(C)[C@@H]1CCO[C@@H]1C 687787293 572137465 /nfs/dbraw/zinc/13/74/65/572137465.db2.gz SXBFBSWIBUKLEP-RWYTXXIDSA-N 0 0 191.296 0.779 10 0 ACAERN CCOC(=O)CNC(=O)n1ccnc1 37472747 572137484 /nfs/dbraw/zinc/13/74/84/572137484.db2.gz KLMHBLKTNPUTOE-UHFFFAOYSA-N 0 0 197.194 0.004 10 0 ACAERN CC(C)[S@@](=O)N1CCOC[C@H]1C 687787289 572137491 /nfs/dbraw/zinc/13/74/91/572137491.db2.gz SMWAVNSBJLNZPU-PRHODGIISA-N 0 0 191.296 0.779 10 0 ACAERN CC[S@@](=O)NC1(C)CCOCC1 687787486 572138763 /nfs/dbraw/zinc/13/87/63/572138763.db2.gz YLYOYVCTAVQLTQ-GFCCVEGCSA-N 0 0 191.296 0.829 10 0 ACAERN CC(C)[S@@](=O)Nc1ccncc1 687787491 572138824 /nfs/dbraw/zinc/13/88/24/572138824.db2.gz YSTVEIQIYLGFPG-GFCCVEGCSA-N 0 0 184.264 0.988 10 0 ACAERN CC[S@](=O)N[C@H]1CCC[C@@H]1OC 687787321 572137735 /nfs/dbraw/zinc/13/77/35/572137735.db2.gz UUCAZUUKRSJOOQ-UBJUHAIHSA-N 0 0 191.296 0.827 10 0 ACAERN C[C@H]1CC[C@](O)(C(N)=O)C[C@@H]1C 82839147 572137829 /nfs/dbraw/zinc/13/78/29/572137829.db2.gz FUPGOPFBMOFQDI-ACLDMZEESA-N 0 0 171.240 0.659 10 0 ACAERN C[C@H]1CC[C@]([NH3+])(c2nnn[n-]2)C[C@@H]1C 82839108 572137860 /nfs/dbraw/zinc/13/78/60/572137860.db2.gz KGFIKQZJVZIAKG-ACLDMZEESA-N 0 0 195.270 0.810 10 0 ACAERN COC(CNCc1cc[nH]n1)OC 37473108 572137906 /nfs/dbraw/zinc/13/79/06/572137906.db2.gz WANNZLFLVGIUTH-UHFFFAOYSA-N 0 0 185.227 0.118 10 0 ACAERN CC[S@](=O)N(C)[C@@H]1CCO[C@H]1C 687787294 572137956 /nfs/dbraw/zinc/13/79/56/572137956.db2.gz SXBFBSWIBUKLEP-SXMVTHIZSA-N 0 0 191.296 0.779 10 0 ACAERN CC[S@@](=O)N1CCC(OC)CC1 687787322 572138073 /nfs/dbraw/zinc/13/80/73/572138073.db2.gz UXKGDXGHVVXDBW-GFCCVEGCSA-N 0 0 191.296 0.781 10 0 ACAERN COC[C@@H](C)Oc1ncccc1CO 69736581 572139498 /nfs/dbraw/zinc/13/94/98/572139498.db2.gz JDTNDDMHGIHWDT-MRVPVSSYSA-N 0 0 197.234 0.988 10 0 ACAERN CC[S@](=O)N[C@@H]1CCC[C@@H]1OC 687787318 572138141 /nfs/dbraw/zinc/13/81/41/572138141.db2.gz UUCAZUUKRSJOOQ-LWINAJNOSA-N 0 0 191.296 0.827 10 0 ACAERN CO[C@@H](C[N@@H+]1CCC[C@H]1C)C(=O)[O-] 300378470 572138161 /nfs/dbraw/zinc/13/81/61/572138161.db2.gz UWJSZPWVFZHJHN-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN CC[S@](=O)N[C@@H]1CCC[C@H]1OC 687787319 572138218 /nfs/dbraw/zinc/13/82/18/572138218.db2.gz UUCAZUUKRSJOOQ-RWYTXXIDSA-N 0 0 191.296 0.827 10 0 ACAERN C[C@H]1CC[C@@](O)(C(N)=O)C[C@@H]1C 82839151 572138359 /nfs/dbraw/zinc/13/83/59/572138359.db2.gz FUPGOPFBMOFQDI-ZKWXMUAHSA-N 0 0 171.240 0.659 10 0 ACAERN COC[C@@H](C)Oc1ccc(CO)nn1 69736583 572138428 /nfs/dbraw/zinc/13/84/28/572138428.db2.gz FUMQOOFMMSFGTL-SSDOTTSWSA-N 0 0 198.222 0.383 10 0 ACAERN COC[C@H](C)Oc1c(N)c(C)nn1C 69734934 572138433 /nfs/dbraw/zinc/13/84/33/572138433.db2.gz UCOWRCGXHUMHJR-LURJTMIESA-N 0 0 199.254 0.724 10 0 ACAERN COC[C@H](C)Oc1ncccc1CO 69736580 572138518 /nfs/dbraw/zinc/13/85/18/572138518.db2.gz JDTNDDMHGIHWDT-QMMMGPOBSA-N 0 0 197.234 0.988 10 0 ACAERN CCC[C@@H](N)C(=O)O[C@@H](C)COC 69735273 572138521 /nfs/dbraw/zinc/13/85/21/572138521.db2.gz CAEMRUIVFYSHHO-JGVFFNPUSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)CCO[C@H](C)COC 69734823 572138573 /nfs/dbraw/zinc/13/85/73/572138573.db2.gz YHXJFSHJQAABGZ-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN COC[C@H](C)O[C@H](C)C(N)=S 69736256 572138582 /nfs/dbraw/zinc/13/85/82/572138582.db2.gz NMFYKXGBPHLUIT-NTSWFWBYSA-N 0 0 177.269 0.713 10 0 ACAERN COC[C@H](C)OCCC(N)=S 69736258 572138594 /nfs/dbraw/zinc/13/85/94/572138594.db2.gz AJMIIRNJOTZWSG-LURJTMIESA-N 0 0 177.269 0.714 10 0 ACAERN COC[C@H](C)OC(=O)CNC(C)C 69735244 572138675 /nfs/dbraw/zinc/13/86/75/572138675.db2.gz UMDGHRLYTROVEY-QMMMGPOBSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@H](C)OC(=O)c1cc(N)c[nH]1 69735580 572138689 /nfs/dbraw/zinc/13/86/89/572138689.db2.gz QADPGBRMDMQCMJ-LURJTMIESA-N 0 0 198.222 0.789 10 0 ACAERN COC[C@H](C)O[C@@H](C)C(=O)OC 69734832 572138691 /nfs/dbraw/zinc/13/86/91/572138691.db2.gz KKXFAMAABQYRFP-BQBZGAKWSA-N 0 0 176.212 0.599 10 0 ACAERN COC[C@H](C)O[C@H](C)C(=O)OC 69734834 572138698 /nfs/dbraw/zinc/13/86/98/572138698.db2.gz KKXFAMAABQYRFP-NKWVEPMBSA-N 0 0 176.212 0.599 10 0 ACAERN COC[C@@H](C)OC(=O)CNC(C)C 69735245 572138717 /nfs/dbraw/zinc/13/87/17/572138717.db2.gz UMDGHRLYTROVEY-MRVPVSSYSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@@H](C)OCCC(N)=S 69736259 572138734 /nfs/dbraw/zinc/13/87/34/572138734.db2.gz AJMIIRNJOTZWSG-ZCFIWIBFSA-N 0 0 177.269 0.714 10 0 ACAERN COC[C@@H](C)OCC(=O)OC 69734753 572139515 /nfs/dbraw/zinc/13/95/15/572139515.db2.gz TUYUQUHFFNRLLH-ZCFIWIBFSA-N 0 0 162.185 0.211 10 0 ACAERN CCOC(=O)CCO[C@@H](C)COC 69734822 572138775 /nfs/dbraw/zinc/13/87/75/572138775.db2.gz YHXJFSHJQAABGZ-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN COC[C@H](CNCC(F)F)OC 300364707 572138804 /nfs/dbraw/zinc/13/88/04/572138804.db2.gz FSBPTJWSVFEXBN-LURJTMIESA-N 0 0 183.198 0.503 10 0 ACAERN CCCn1cnc2c(=O)[nH]cnc21 18204022 572138811 /nfs/dbraw/zinc/13/88/11/572138811.db2.gz CFVLOIWZKLJNRW-UHFFFAOYSA-N 0 0 178.195 0.530 10 0 ACAERN COC[C@@H](C)Oc1c(N)c(C)nn1C 69734935 572138845 /nfs/dbraw/zinc/13/88/45/572138845.db2.gz UCOWRCGXHUMHJR-ZCFIWIBFSA-N 0 0 199.254 0.724 10 0 ACAERN COC[C@@H](C)OCCn1cc(N)cn1 69735271 572138848 /nfs/dbraw/zinc/13/88/48/572138848.db2.gz RITDTQHXIPDSRJ-MRVPVSSYSA-N 0 0 199.254 0.517 10 0 ACAERN O=c1cnn(CCO)c2ccccc12 35222557 572138857 /nfs/dbraw/zinc/13/88/57/572138857.db2.gz MBBNMENWOCYECN-UHFFFAOYSA-N 0 0 190.202 0.389 10 0 ACAERN CNC(C)(C)C(=O)O[C@@H](C)COC 69735410 572138868 /nfs/dbraw/zinc/13/88/68/572138868.db2.gz DGPPXYVZOZTNQB-ZETCQYMHSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@H](C)OCCCC(=O)OC 69734796 572138885 /nfs/dbraw/zinc/13/88/85/572138885.db2.gz JPZQIAVIVBIATP-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN COC[C@H](C)OCC(=O)OC(C)C 69734830 572138905 /nfs/dbraw/zinc/13/89/05/572138905.db2.gz VCDDBDJRVOMZNP-QMMMGPOBSA-N 0 0 190.239 0.990 10 0 ACAERN CCC[C@@H](N)C(=O)O[C@H](C)COC 69735275 572138914 /nfs/dbraw/zinc/13/89/14/572138914.db2.gz CAEMRUIVFYSHHO-HTQZYQBOSA-N 0 0 189.255 0.692 10 0 ACAERN COC[C@H](C)OCCC(=O)OC 69734828 572138924 /nfs/dbraw/zinc/13/89/24/572138924.db2.gz GGHNJGKABYPVKB-ZETCQYMHSA-N 0 0 176.212 0.601 10 0 ACAERN CC[C@H](NC)C(=O)O[C@@H](C)COC 69735346 572138955 /nfs/dbraw/zinc/13/89/55/572138955.db2.gz RVDLOEJEEWAJBF-YUMQZZPRSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@@H](C)Oc1ccc(CO)cn1 69736579 572138980 /nfs/dbraw/zinc/13/89/80/572138980.db2.gz QFABXSRVRUEVET-MRVPVSSYSA-N 0 0 197.234 0.988 10 0 ACAERN COC[C@H](CN[C@H](C)C(F)F)OC 300361762 572138998 /nfs/dbraw/zinc/13/89/98/572138998.db2.gz CEDWVADHBXVXEN-RQJHMYQMSA-N 0 0 197.225 0.891 10 0 ACAERN COC[C@H](C)OCCn1cc(N)cn1 69735270 572139001 /nfs/dbraw/zinc/13/90/01/572139001.db2.gz RITDTQHXIPDSRJ-QMMMGPOBSA-N 0 0 199.254 0.517 10 0 ACAERN COC[C@H](C)OC(=O)CNC1CC1 69735284 572139004 /nfs/dbraw/zinc/13/90/04/572139004.db2.gz NFPAGHCKMDXYAM-ZETCQYMHSA-N 0 0 187.239 0.317 10 0 ACAERN CCOC(=O)[C@H](C)O[C@H](C)COC 69734817 572139031 /nfs/dbraw/zinc/13/90/31/572139031.db2.gz LDSSBWCTEBWATB-SFYZADRCSA-N 0 0 190.239 0.990 10 0 ACAERN CCCCn1nnc2[nH]cnc2c1=O 18202363 572139465 /nfs/dbraw/zinc/13/94/65/572139465.db2.gz DYCVCYOSVPPLPT-UHFFFAOYSA-N 0 0 193.210 0.315 10 0 ACAERN CCNCC(=O)O[C@@H](C)COC 69735150 572139092 /nfs/dbraw/zinc/13/90/92/572139092.db2.gz UFRYTIMPEUWTOD-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN CCC[C@H](N)C(=O)O[C@@H](C)COC 69735272 572139120 /nfs/dbraw/zinc/13/91/20/572139120.db2.gz CAEMRUIVFYSHHO-YUMQZZPRSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)CO[C@H](C)COC 69734807 572139467 /nfs/dbraw/zinc/13/94/67/572139467.db2.gz RLXPGMORSQESQU-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN COC[C@@H](C)Oc1cccc(CO)n1 69736585 572139470 /nfs/dbraw/zinc/13/94/70/572139470.db2.gz QSBJNMLWCJFWKJ-MRVPVSSYSA-N 0 0 197.234 0.988 10 0 ACAERN COC[C@H](C)Oc1ncc(N)cn1 69734894 572139472 /nfs/dbraw/zinc/13/94/72/572139472.db2.gz PHRPZAZURWNCSD-LURJTMIESA-N 0 0 183.211 0.473 10 0 ACAERN CCOC(=O)[C@@H](C)O[C@H](C)COC 69734816 572139456 /nfs/dbraw/zinc/13/94/56/572139456.db2.gz LDSSBWCTEBWATB-HTQZYQBOSA-N 0 0 190.239 0.990 10 0 ACAERN COC[C@@H](C)O[C@H](C)C(=O)OC 69734835 572139223 /nfs/dbraw/zinc/13/92/23/572139223.db2.gz KKXFAMAABQYRFP-RNFRBKRXSA-N 0 0 176.212 0.599 10 0 ACAERN COC[C@H](C)Oc1cccc(CO)n1 69736584 572139227 /nfs/dbraw/zinc/13/92/27/572139227.db2.gz QSBJNMLWCJFWKJ-QMMMGPOBSA-N 0 0 197.234 0.988 10 0 ACAERN COC[C@@H](C)OCCC(=O)OC 69734829 572139241 /nfs/dbraw/zinc/13/92/41/572139241.db2.gz GGHNJGKABYPVKB-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN CC[C@@H](NC)C(=O)O[C@H](C)COC 69735349 572139244 /nfs/dbraw/zinc/13/92/44/572139244.db2.gz RVDLOEJEEWAJBF-HTQZYQBOSA-N 0 0 189.255 0.563 10 0 ACAERN CC[C@@H](NC)C(=O)O[C@@H](C)COC 69735347 572139246 /nfs/dbraw/zinc/13/92/46/572139246.db2.gz RVDLOEJEEWAJBF-JGVFFNPUSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@@H](C)OC(=O)c1cc(N)c[nH]1 69735581 572139256 /nfs/dbraw/zinc/13/92/56/572139256.db2.gz QADPGBRMDMQCMJ-ZCFIWIBFSA-N 0 0 198.222 0.789 10 0 ACAERN CCNCC(=O)O[C@H](C)COC 69735151 572139280 /nfs/dbraw/zinc/13/92/80/572139280.db2.gz UFRYTIMPEUWTOD-SSDOTTSWSA-N 0 0 175.228 0.174 10 0 ACAERN CCOC(=O)[C@H](C)O[C@@H](C)COC 69734815 572139291 /nfs/dbraw/zinc/13/92/91/572139291.db2.gz LDSSBWCTEBWATB-YUMQZZPRSA-N 0 0 190.239 0.990 10 0 ACAERN COC[C@@H](C)Oc1cc(CO)ccn1 69736587 572139396 /nfs/dbraw/zinc/13/93/96/572139396.db2.gz DCJWLKVTPCVFFJ-MRVPVSSYSA-N 0 0 197.234 0.988 10 0 ACAERN COC[C@@H](C)O[C@@H](C)C(N)=S 69736255 572139427 /nfs/dbraw/zinc/13/94/27/572139427.db2.gz NMFYKXGBPHLUIT-RITPCOANSA-N 0 0 177.269 0.713 10 0 ACAERN COC[C@@H](C)OC(=O)CNC1CC1 69735285 572139435 /nfs/dbraw/zinc/13/94/35/572139435.db2.gz NFPAGHCKMDXYAM-SSDOTTSWSA-N 0 0 187.239 0.317 10 0 ACAERN COC[C@@H](C)OCC(=O)OC(C)C 69734831 572139722 /nfs/dbraw/zinc/13/97/22/572139722.db2.gz VCDDBDJRVOMZNP-MRVPVSSYSA-N 0 0 190.239 0.990 10 0 ACAERN COC[C@@H](C)O[C@H](C)C(N)=S 69736257 572139727 /nfs/dbraw/zinc/13/97/27/572139727.db2.gz NMFYKXGBPHLUIT-PHDIDXHHSA-N 0 0 177.269 0.713 10 0 ACAERN COC[C@@H](C)O[C@@H](C)C(=O)OC 69734833 572139745 /nfs/dbraw/zinc/13/97/45/572139745.db2.gz KKXFAMAABQYRFP-RQJHMYQMSA-N 0 0 176.212 0.599 10 0 ACAERN COC[C@@H](C)OCCCC(=O)OC 69734797 572139760 /nfs/dbraw/zinc/13/97/60/572139760.db2.gz JPZQIAVIVBIATP-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CCOC(=O)[C@@H](C)O[C@@H](C)COC 69734814 572139765 /nfs/dbraw/zinc/13/97/65/572139765.db2.gz LDSSBWCTEBWATB-JGVFFNPUSA-N 0 0 190.239 0.990 10 0 ACAERN COC[C@@H](C)OCCn1ccc(N)n1 69735287 572140174 /nfs/dbraw/zinc/14/01/74/572140174.db2.gz UQPATGSFPWBWGX-MRVPVSSYSA-N 0 0 199.254 0.517 10 0 ACAERN CC[C@H](NC)C(=O)O[C@H](C)COC 69735348 572140109 /nfs/dbraw/zinc/14/01/09/572140109.db2.gz RVDLOEJEEWAJBF-SFYZADRCSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@H](CN[C@@H](C)C(F)F)OC 300361759 572140134 /nfs/dbraw/zinc/14/01/34/572140134.db2.gz CEDWVADHBXVXEN-BQBZGAKWSA-N 0 0 197.225 0.891 10 0 ACAERN CC[C@@H]1OCC[C@@H]1[C@@H](COC)NN 300370845 572140176 /nfs/dbraw/zinc/14/01/76/572140176.db2.gz DOXOXGAXVYXDMT-HLTSFMKQSA-N 0 0 188.271 0.280 10 0 ACAERN COC[C@H](C)Oc1cc(CO)ccn1 69736586 572140188 /nfs/dbraw/zinc/14/01/88/572140188.db2.gz DCJWLKVTPCVFFJ-QMMMGPOBSA-N 0 0 197.234 0.988 10 0 ACAERN COC[C@H](C)OCC(=O)OC 69734750 572140190 /nfs/dbraw/zinc/14/01/90/572140190.db2.gz TUYUQUHFFNRLLH-LURJTMIESA-N 0 0 162.185 0.211 10 0 ACAERN COC[C@H](C)O[C@@H](C)C(N)=S 69736254 572140195 /nfs/dbraw/zinc/14/01/95/572140195.db2.gz NMFYKXGBPHLUIT-WDSKDSINSA-N 0 0 177.269 0.713 10 0 ACAERN CCC[C@H](N)C(=O)O[C@H](C)COC 69735274 572140208 /nfs/dbraw/zinc/14/02/08/572140208.db2.gz CAEMRUIVFYSHHO-SFYZADRCSA-N 0 0 189.255 0.692 10 0 ACAERN CNC(C)(C)C(=O)O[C@H](C)COC 69735411 572140239 /nfs/dbraw/zinc/14/02/39/572140239.db2.gz DGPPXYVZOZTNQB-SSDOTTSWSA-N 0 0 189.255 0.563 10 0 ACAERN Cc1ccncc1[C@@H](C[NH3+])CC(=O)[O-] 82894217 572140284 /nfs/dbraw/zinc/14/02/84/572140284.db2.gz GFBSLMFTPUVWSD-MRVPVSSYSA-N 0 0 194.234 0.907 10 0 ACAERN COC[C@H](C)Oc1ccc(CO)nn1 69736582 572140287 /nfs/dbraw/zinc/14/02/87/572140287.db2.gz FUMQOOFMMSFGTL-ZETCQYMHSA-N 0 0 198.222 0.383 10 0 ACAERN CC[C@@H]1OCC[C@H]1[C@H](COC)NN 300370844 572140307 /nfs/dbraw/zinc/14/03/07/572140307.db2.gz DOXOXGAXVYXDMT-CIUDSAMLSA-N 0 0 188.271 0.280 10 0 ACAERN CC[C@@H]1OCC[C@H]1[C@H](O)COC 300378889 572140309 /nfs/dbraw/zinc/14/03/09/572140309.db2.gz LJPQUIFYEHCWBG-YIZRAAEISA-N 0 0 174.240 0.809 10 0 ACAERN COC[C@H](CNc1ccncn1)OC 300369977 572140341 /nfs/dbraw/zinc/14/03/41/572140341.db2.gz KMTNFDJUQADURZ-QMMMGPOBSA-N 0 0 197.238 0.550 10 0 ACAERN CC[C@@H]1OCC[C@@H]1[C@H](COC)NN 300370846 572140348 /nfs/dbraw/zinc/14/03/48/572140348.db2.gz DOXOXGAXVYXDMT-VGMNWLOBSA-N 0 0 188.271 0.280 10 0 ACAERN C[C@H](O)[C@H](O)C[C@H]1CCCO1 687786788 572140513 /nfs/dbraw/zinc/14/05/13/572140513.db2.gz PRASJQIZRUFRTI-XLPZGREQSA-N 0 0 160.213 0.297 10 0 ACAERN COC[C@H](C)OC[C@H](O)C1CC1 69736713 572140535 /nfs/dbraw/zinc/14/05/35/572140535.db2.gz JGCAADZEGTYSEQ-CBAPKCEASA-N 0 0 174.240 0.809 10 0 ACAERN COC[C@H](C)OCC[C@@H](C)O 69736666 572140579 /nfs/dbraw/zinc/14/05/79/572140579.db2.gz ACCYMPLNFFEWDS-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CC[C@H](CO)NC(=O)OC 35233717 572140583 /nfs/dbraw/zinc/14/05/83/572140583.db2.gz WQAATXXPXAPGNT-RXMQYKEDSA-N 0 0 147.174 0.113 10 0 ACAERN CC[C@H]1COCCN1[S@](=O)CC 687787432 572140609 /nfs/dbraw/zinc/14/06/09/572140609.db2.gz VUSQYLGMDLXEHG-QPUJVOFHSA-N 0 0 191.296 0.781 10 0 ACAERN CC[C@@H]1OCC[C@@H]1[C@@H](O)COC 300378888 572140553 /nfs/dbraw/zinc/14/05/53/572140553.db2.gz LJPQUIFYEHCWBG-VGMNWLOBSA-N 0 0 174.240 0.809 10 0 ACAERN Cc1nccc([C@H](C[NH3+])CC(=O)[O-])n1 82895687 572140653 /nfs/dbraw/zinc/14/06/53/572140653.db2.gz PGFGCCSXAQJJSY-ZETCQYMHSA-N 0 0 195.222 0.302 10 0 ACAERN CCCOC[C@H]([NH3+])c1cnnn1CC 300954702 572140659 /nfs/dbraw/zinc/14/06/59/572140659.db2.gz XRKCBEWTQCFOKE-QMMMGPOBSA-N 0 0 198.270 0.724 10 0 ACAERN CC[S@](=O)NCCOCC1CC1 687787462 572140708 /nfs/dbraw/zinc/14/07/08/572140708.db2.gz XQLQDNADAXVIBL-LBPRGKRZSA-N 0 0 191.296 0.686 10 0 ACAERN CC[S@@](=O)N1CCCO[C@@H](C)C1 687787456 572140715 /nfs/dbraw/zinc/14/07/15/572140715.db2.gz XLKHOFVVFOOLRB-QPUJVOFHSA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@](=O)N(C)C[C@H]1CCCO1 687787536 572140806 /nfs/dbraw/zinc/14/08/06/572140806.db2.gz ZRTVPVSCTPRDCL-PELKAZGASA-N 0 0 191.296 0.781 10 0 ACAERN Cc1ccc([C@@H](C[NH3+])CC(=O)[O-])cn1 82894225 572140807 /nfs/dbraw/zinc/14/08/07/572140807.db2.gz ZWBXNKPOTIZGGX-SECBINFHSA-N 0 0 194.234 0.907 10 0 ACAERN CC[C@@H]1OCC[C@@H]1[C@H](O)COC 300378886 572140834 /nfs/dbraw/zinc/14/08/34/572140834.db2.gz LJPQUIFYEHCWBG-HLTSFMKQSA-N 0 0 174.240 0.809 10 0 ACAERN CC[S@@](=O)N(C)C[C@H]1CCCO1 687787537 572140789 /nfs/dbraw/zinc/14/07/89/572140789.db2.gz ZRTVPVSCTPRDCL-PRHODGIISA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@@](=O)NC[C@@H]1CCCCO1 687787545 572140799 /nfs/dbraw/zinc/14/07/99/572140799.db2.gz ZRXXIBOCRVOSSO-QPUJVOFHSA-N 0 0 191.296 0.829 10 0 ACAERN Cc1ccc([C@H](C[NH3+])CC(=O)[O-])nc1 82894232 572140856 /nfs/dbraw/zinc/14/08/56/572140856.db2.gz JDQNDYZWQNLMMO-QMMMGPOBSA-N 0 0 194.234 0.907 10 0 ACAERN CC[C@@H](O[C@@H](C)COC)C(N)=O 69736652 572140857 /nfs/dbraw/zinc/14/08/57/572140857.db2.gz RXJFEMHLQGRCKG-NKWVEPMBSA-N 0 0 175.228 0.302 10 0 ACAERN COC[C@@H](C)O[C@H]1CCC[C@@H]1O 69736740 572140859 /nfs/dbraw/zinc/14/08/59/572140859.db2.gz PPUBWRMPJXYACJ-VGMNWLOBSA-N 0 0 174.240 0.951 10 0 ACAERN COC[C@@H](C)OC[C@H](O)C1CC1 69736714 572140867 /nfs/dbraw/zinc/14/08/67/572140867.db2.gz JGCAADZEGTYSEQ-APPZFPTMSA-N 0 0 174.240 0.809 10 0 ACAERN C/C=C/CN1C(=O)CNC(=O)[C@H]1CC 234063194 572141074 /nfs/dbraw/zinc/14/10/74/572141074.db2.gz QFZRNUFSXKPBPH-RYEJSQLPSA-N 0 0 196.250 0.300 10 0 ACAERN CC[S@](=O)N1C[C@H](C)OC[C@H]1C 687787528 572141097 /nfs/dbraw/zinc/14/10/97/572141097.db2.gz ZMBOODLVNSZXHA-LWINAJNOSA-N 0 0 191.296 0.779 10 0 ACAERN CC(C)[C@H](O)[C@H](O)C[C@H]1CCCO1 687786849 572141100 /nfs/dbraw/zinc/14/11/00/572141100.db2.gz GEFZOHXTXWBLLL-BBBLOLIVSA-N 0 0 188.267 0.933 10 0 ACAERN CC(C)[S@](=O)Nc1ccncc1 687787493 572141125 /nfs/dbraw/zinc/14/11/25/572141125.db2.gz YSTVEIQIYLGFPG-LBPRGKRZSA-N 0 0 184.264 0.988 10 0 ACAERN CC(C)[S@@](=O)Nc1cnn(C)c1 687787517 572141146 /nfs/dbraw/zinc/14/11/46/572141146.db2.gz ZGHBLPDXWUCUSD-GFCCVEGCSA-N 0 0 187.268 0.904 10 0 ACAERN CC[S@](=O)NCCF 687786795 572141218 /nfs/dbraw/zinc/14/12/18/572141218.db2.gz WBVKQJSPXWQQDG-QMMMGPOBSA-N 0 0 139.195 0.229 10 0 ACAERN CC[S@@](=O)N(C)C[C@@H]1CCCO1 687787538 572141296 /nfs/dbraw/zinc/14/12/96/572141296.db2.gz ZRTVPVSCTPRDCL-QPUJVOFHSA-N 0 0 191.296 0.781 10 0 ACAERN COC[C@@H](C)OC[C@@H](O)C1CC1 69736716 572141313 /nfs/dbraw/zinc/14/13/13/572141313.db2.gz JGCAADZEGTYSEQ-VXNVDRBHSA-N 0 0 174.240 0.809 10 0 ACAERN C[NH2+]CCN(C)[C@H](C)CCC(=O)[O-] 69800852 572141317 /nfs/dbraw/zinc/14/13/17/572141317.db2.gz IDWYURYRELEIOU-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN CC[S@@](=O)N1CCCO[C@H](C)C1 687787454 572141334 /nfs/dbraw/zinc/14/13/34/572141334.db2.gz XLKHOFVVFOOLRB-PRHODGIISA-N 0 0 191.296 0.781 10 0 ACAERN COC[C@@H](C)O[C@H](C)[C@@H](C)O 69736728 572141356 /nfs/dbraw/zinc/14/13/56/572141356.db2.gz IKFSUIQQTNZDRS-BWZBUEFSSA-N 0 0 162.229 0.807 10 0 ACAERN COC[C@H](C)O[C@H]1CCC[C@@H]1O 69736739 572141362 /nfs/dbraw/zinc/14/13/62/572141362.db2.gz PPUBWRMPJXYACJ-CIUDSAMLSA-N 0 0 174.240 0.951 10 0 ACAERN CCCOC[C@@H]([NH3+])c1cnnn1CC 300954701 572141425 /nfs/dbraw/zinc/14/14/25/572141425.db2.gz XRKCBEWTQCFOKE-MRVPVSSYSA-N 0 0 198.270 0.724 10 0 ACAERN CC[S@](=O)NC[C@H]1CCCCO1 687787540 572141454 /nfs/dbraw/zinc/14/14/54/572141454.db2.gz ZRXXIBOCRVOSSO-PELKAZGASA-N 0 0 191.296 0.829 10 0 ACAERN CC[S@@](=O)N[C@@H]1CCCOCC1 687787423 572141456 /nfs/dbraw/zinc/14/14/56/572141456.db2.gz VSUGPVYOULFQKM-PRHODGIISA-N 0 0 191.296 0.829 10 0 ACAERN C[NH2+]CCN(C)[C@H](C(=O)[O-])C(C)C 69800909 572141463 /nfs/dbraw/zinc/14/14/63/572141463.db2.gz POWHPTAORASQMX-QMMMGPOBSA-N 0 0 188.271 0.247 10 0 ACAERN Cc1ccc([C@H](C[NH3+])CC(=O)[O-])cn1 82894224 572141583 /nfs/dbraw/zinc/14/15/83/572141583.db2.gz ZWBXNKPOTIZGGX-VIFPVBQESA-N 0 0 194.234 0.907 10 0 ACAERN CC[S@](=O)N1C[C@H](C)OC[C@@H]1C 687787532 572141601 /nfs/dbraw/zinc/14/16/01/572141601.db2.gz ZMBOODLVNSZXHA-UBJUHAIHSA-N 0 0 191.296 0.779 10 0 ACAERN CSCC[C@@H]([NH2+]C1CC1)C(=O)[O-] 37472240 572141616 /nfs/dbraw/zinc/14/16/16/572141616.db2.gz YZLCKGYOMVFLCV-SSDOTTSWSA-N 0 0 189.280 0.945 10 0 ACAERN CC[S@](=O)N1C[C@@H](C)OC[C@H]1C 687787530 572141648 /nfs/dbraw/zinc/14/16/48/572141648.db2.gz ZMBOODLVNSZXHA-RWYTXXIDSA-N 0 0 191.296 0.779 10 0 ACAERN C[C@H](O)[C@@H](O)C[C@H]1CCCO1 687786781 572141661 /nfs/dbraw/zinc/14/16/61/572141661.db2.gz PRASJQIZRUFRTI-RNJXMRFFSA-N 0 0 160.213 0.297 10 0 ACAERN CC[C@@H](O)CO[C@@H](C)COC 69736694 572141736 /nfs/dbraw/zinc/14/17/36/572141736.db2.gz JOEVHHYGVCEDMD-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN COC[C@@H](C)O[C@@H](C)[C@@H](C)O 69736726 572141742 /nfs/dbraw/zinc/14/17/42/572141742.db2.gz IKFSUIQQTNZDRS-PRJMDXOYSA-N 0 0 162.229 0.807 10 0 ACAERN C[NH2+]CCN(C)[C@@H](C(=O)[O-])C(C)C 69800911 572141758 /nfs/dbraw/zinc/14/17/58/572141758.db2.gz POWHPTAORASQMX-MRVPVSSYSA-N 0 0 188.271 0.247 10 0 ACAERN COC[C@H](C)O[C@H]1COCC[C@@H]1O 69736755 572141775 /nfs/dbraw/zinc/14/17/75/572141775.db2.gz WDFIFIJFWRHGNF-CIUDSAMLSA-N 0 0 190.239 0.188 10 0 ACAERN CC[S@@](=O)NC[C@H]1CCCCO1 687787542 572141799 /nfs/dbraw/zinc/14/17/99/572141799.db2.gz ZRXXIBOCRVOSSO-PRHODGIISA-N 0 0 191.296 0.829 10 0 ACAERN COC[C@@H](C)O[C@@H]1COCC[C@@H]1O 69736754 572141804 /nfs/dbraw/zinc/14/18/04/572141804.db2.gz WDFIFIJFWRHGNF-HRDYMLBCSA-N 0 0 190.239 0.188 10 0 ACAERN CC(C)[C@H](O)[C@@H](O)C[C@H]1CCCO1 687786852 572141824 /nfs/dbraw/zinc/14/18/24/572141824.db2.gz GEFZOHXTXWBLLL-UTLUCORTSA-N 0 0 188.267 0.933 10 0 ACAERN COC[C@@H](C)Oc1ccc(C[NH3+])nn1 69757367 572141842 /nfs/dbraw/zinc/14/18/42/572141842.db2.gz CMHKYCHNJNQUJG-SSDOTTSWSA-N 0 0 197.238 0.349 10 0 ACAERN CC[S@](=O)N1CCCO[C@@H](C)C1 687787457 572141880 /nfs/dbraw/zinc/14/18/80/572141880.db2.gz XLKHOFVVFOOLRB-UFBFGSQYSA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@](=O)N(C)C[C@@H]1CCCO1 687787539 572141889 /nfs/dbraw/zinc/14/18/89/572141889.db2.gz ZRTVPVSCTPRDCL-UFBFGSQYSA-N 0 0 191.296 0.781 10 0 ACAERN CC[C@@H]1COCCN1[S@@](=O)CC 687787428 572141902 /nfs/dbraw/zinc/14/19/02/572141902.db2.gz VUSQYLGMDLXEHG-PELKAZGASA-N 0 0 191.296 0.781 10 0 ACAERN COC[C@H](C)Oc1ccnc(CO)c1 69736592 572141910 /nfs/dbraw/zinc/14/19/10/572141910.db2.gz KDMSMARPOCBYDR-QMMMGPOBSA-N 0 0 197.234 0.988 10 0 ACAERN CC[C@H](O)CO[C@@H](C)COC 69736693 572141983 /nfs/dbraw/zinc/14/19/83/572141983.db2.gz JOEVHHYGVCEDMD-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN CC[S@@](=O)N[C@H]1CCCOCC1 687787424 572142331 /nfs/dbraw/zinc/14/23/31/572142331.db2.gz VSUGPVYOULFQKM-QPUJVOFHSA-N 0 0 191.296 0.829 10 0 ACAERN CC[C@@H]1COCCN1[S@](=O)CC 687787430 572142090 /nfs/dbraw/zinc/14/20/90/572142090.db2.gz VUSQYLGMDLXEHG-PRHODGIISA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@](=O)N[C@H]1CCCOCC1 687787426 572142099 /nfs/dbraw/zinc/14/20/99/572142099.db2.gz VSUGPVYOULFQKM-UFBFGSQYSA-N 0 0 191.296 0.829 10 0 ACAERN C[C@@H](O)C1(CO)C=CCC=C1 35244796 572142110 /nfs/dbraw/zinc/14/21/10/572142110.db2.gz OWXRIQHOYKLEJY-MRVPVSSYSA-N 0 0 154.209 0.862 10 0 ACAERN COC[C@@H](C)Oc1ccnc(CO)c1 69736593 572142124 /nfs/dbraw/zinc/14/21/24/572142124.db2.gz KDMSMARPOCBYDR-MRVPVSSYSA-N 0 0 197.234 0.988 10 0 ACAERN COC[C@@H](C)OCC[C@H](C)O 69736667 572142175 /nfs/dbraw/zinc/14/21/75/572142175.db2.gz ACCYMPLNFFEWDS-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN C[NH2+]CCN(C)CCCCC(=O)[O-] 69800879 572142276 /nfs/dbraw/zinc/14/22/76/572142276.db2.gz YOQFXRJBBICBBA-UHFFFAOYSA-N 0 0 188.271 0.393 10 0 ACAERN COC[C@H](C)O[C@@H]1CCC[C@@H]1O 69736737 572142289 /nfs/dbraw/zinc/14/22/89/572142289.db2.gz PPUBWRMPJXYACJ-XHNCKOQMSA-N 0 0 174.240 0.951 10 0 ACAERN COC[C@H](C)OCC[C@H](C)O 69736665 572142348 /nfs/dbraw/zinc/14/23/48/572142348.db2.gz ACCYMPLNFFEWDS-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN COC[C@H](C)Oc1ccc(C[NH3+])nn1 69757366 572142366 /nfs/dbraw/zinc/14/23/66/572142366.db2.gz CMHKYCHNJNQUJG-ZETCQYMHSA-N 0 0 197.238 0.349 10 0 ACAERN COC[C@@H](C)OCC[C@@H](C)O 69736668 572142417 /nfs/dbraw/zinc/14/24/17/572142417.db2.gz ACCYMPLNFFEWDS-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN O=Cc1cc(=O)cco1 35245812 572142467 /nfs/dbraw/zinc/14/24/67/572142467.db2.gz INDPSHDQBOUXHU-UHFFFAOYSA-N 0 0 124.095 0.452 10 0 ACAERN COC[C@@H](C)O[C@H]1COCC[C@@H]1O 69736756 572142490 /nfs/dbraw/zinc/14/24/90/572142490.db2.gz WDFIFIJFWRHGNF-VGMNWLOBSA-N 0 0 190.239 0.188 10 0 ACAERN CC[C@H](O[C@H](C)COC)C(N)=O 69736653 572142550 /nfs/dbraw/zinc/14/25/50/572142550.db2.gz RXJFEMHLQGRCKG-RQJHMYQMSA-N 0 0 175.228 0.302 10 0 ACAERN CCOC(=S)NC(=S)N(C)C 35241800 572142559 /nfs/dbraw/zinc/14/25/59/572142559.db2.gz FKOOCGASKONTFZ-UHFFFAOYSA-N 0 0 192.309 0.744 10 0 ACAERN C[C@H](O)C1(CO)C=CCC=C1 35244794 572142611 /nfs/dbraw/zinc/14/26/11/572142611.db2.gz OWXRIQHOYKLEJY-QMMMGPOBSA-N 0 0 154.209 0.862 10 0 ACAERN C[NH2+]CCN(C)[C@@H](C)CCC(=O)[O-] 69800851 572142714 /nfs/dbraw/zinc/14/27/14/572142714.db2.gz IDWYURYRELEIOU-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN COC[C@@H](C)O[C@@H]1CCC[C@@H]1O 69736738 572142749 /nfs/dbraw/zinc/14/27/49/572142749.db2.gz PPUBWRMPJXYACJ-HRDYMLBCSA-N 0 0 174.240 0.951 10 0 ACAERN CC(C)[C@H](O)[C@@H](O)C[C@@H]1CCCO1 687786850 572142763 /nfs/dbraw/zinc/14/27/63/572142763.db2.gz GEFZOHXTXWBLLL-GUBZILKMSA-N 0 0 188.267 0.933 10 0 ACAERN CC(=O)n1ncc2onc(C)c21 35246056 572142810 /nfs/dbraw/zinc/14/28/10/572142810.db2.gz HRTLSAYLWTXPKA-UHFFFAOYSA-N 0 0 165.152 0.993 10 0 ACAERN COC[C@H](C)O[C@@H]1COCC[C@@H]1O 69736753 572142863 /nfs/dbraw/zinc/14/28/63/572142863.db2.gz WDFIFIJFWRHGNF-XHNCKOQMSA-N 0 0 190.239 0.188 10 0 ACAERN CCOC(=O)[C@H](CCSC)NC 37472246 572142887 /nfs/dbraw/zinc/14/28/87/572142887.db2.gz SYPNPYNMYGRWHN-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN CC[C@H](O)CO[C@H](C)COC 69736695 572142918 /nfs/dbraw/zinc/14/29/18/572142918.db2.gz JOEVHHYGVCEDMD-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CN(C)CC[N@H+](CC(=O)[O-])C1CC1 37474595 572142938 /nfs/dbraw/zinc/14/29/38/572142938.db2.gz SQOCHGHPAMVRQD-UHFFFAOYSA-N 0 0 186.255 0.097 10 0 ACAERN C[C@H]([NH2+]C[C@@H]1CCO[C@H]1C)C(=O)[O-] 300375460 572143078 /nfs/dbraw/zinc/14/30/78/572143078.db2.gz IVGOYXHCYYUYDF-FXQIFTODSA-N 0 0 187.239 0.474 10 0 ACAERN CCOC(=O)[C@@H](CCSC)NC 37472245 572143184 /nfs/dbraw/zinc/14/31/84/572143184.db2.gz SYPNPYNMYGRWHN-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN CC[S@](=O)N1CC=CCC1 687787052 572143341 /nfs/dbraw/zinc/14/33/41/572143341.db2.gz AXMWETDFRLIAEL-JTQLQIEISA-N 0 0 159.254 0.932 10 0 ACAERN C=CC(=O)N(C)Cc1cn[nH]c1 69763158 572143384 /nfs/dbraw/zinc/14/33/84/572143384.db2.gz AWEKUDJOWKIQGB-UHFFFAOYSA-N 0 0 165.196 0.554 10 0 ACAERN CN(Cc1cn[nH]c1)C(=O)NC1CC1 69763368 572143414 /nfs/dbraw/zinc/14/34/14/572143414.db2.gz BELXSBLYTNXXDZ-UHFFFAOYSA-N 0 0 194.238 0.714 10 0 ACAERN CC[C@H]1CN([S@@](=O)CC)CCO1 687787047 572143439 /nfs/dbraw/zinc/14/34/39/572143439.db2.gz ATNRAFDFAWFEQY-UFBFGSQYSA-N 0 0 191.296 0.781 10 0 ACAERN CC(C)[S@](=O)N[C@H]1CCO[C@H]1C 687787050 572143466 /nfs/dbraw/zinc/14/34/66/572143466.db2.gz ATRRXWUIQIXDQM-UBJUHAIHSA-N 0 0 191.296 0.826 10 0 ACAERN CC[C@H]1CN([S@](=O)CC)CCO1 687787046 572143502 /nfs/dbraw/zinc/14/35/02/572143502.db2.gz ATNRAFDFAWFEQY-QPUJVOFHSA-N 0 0 191.296 0.781 10 0 ACAERN CC(C)[S@](=O)Nc1nccnn1 687787039 572143552 /nfs/dbraw/zinc/14/35/52/572143552.db2.gz AOCFPLRSDPCGDB-LBPRGKRZSA-N 0 0 186.240 0.356 10 0 ACAERN CC(=O)CC(=O)N(C)Cc1cn[nH]c1 69763698 572143566 /nfs/dbraw/zinc/14/35/66/572143566.db2.gz XQUXVFSOZMNJTB-UHFFFAOYSA-N 0 0 195.222 0.347 10 0 ACAERN CCOCC(=O)c1cc(OC)n(C)n1 300955308 572143616 /nfs/dbraw/zinc/14/36/16/572143616.db2.gz MLXPCUCJXNBAPT-UHFFFAOYSA-N 0 0 198.222 0.648 10 0 ACAERN CC(C)[S@](=O)N[C@@H]1CCO[C@H]1C 687787049 572143649 /nfs/dbraw/zinc/14/36/49/572143649.db2.gz ATRRXWUIQIXDQM-SXMVTHIZSA-N 0 0 191.296 0.826 10 0 ACAERN CC(C)[S@@](=O)N[C@@H]1CCO[C@H]1C 687787048 572143657 /nfs/dbraw/zinc/14/36/57/572143657.db2.gz ATRRXWUIQIXDQM-JOAULVNJSA-N 0 0 191.296 0.826 10 0 ACAERN CSCC[C@H]([NH2+]C1CC1)C(=O)[O-] 37472239 572143715 /nfs/dbraw/zinc/14/37/15/572143715.db2.gz YZLCKGYOMVFLCV-ZETCQYMHSA-N 0 0 189.280 0.945 10 0 ACAERN CC[C@@H]1CN([S@@](=O)CC)CCO1 687787044 572143729 /nfs/dbraw/zinc/14/37/29/572143729.db2.gz ATNRAFDFAWFEQY-PELKAZGASA-N 0 0 191.296 0.781 10 0 ACAERN CC[S@@](=O)NCC(F)F 687787054 572143897 /nfs/dbraw/zinc/14/38/97/572143897.db2.gz BAVLFWOINSLFLX-SECBINFHSA-N 0 0 157.185 0.525 10 0 ACAERN CC[C@@H]1CN([S@](=O)CC)CCO1 687787045 572144311 /nfs/dbraw/zinc/14/43/11/572144311.db2.gz ATNRAFDFAWFEQY-PRHODGIISA-N 0 0 191.296 0.781 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CCO[C@H]1C)C(=O)[O-] 300375459 572143917 /nfs/dbraw/zinc/14/39/17/572143917.db2.gz IVGOYXHCYYUYDF-BIIVOSGPSA-N 0 0 187.239 0.474 10 0 ACAERN CC[S@@](=O)N1CC=CCC1 687787053 572144063 /nfs/dbraw/zinc/14/40/63/572144063.db2.gz AXMWETDFRLIAEL-SNVBAGLBSA-N 0 0 159.254 0.932 10 0 ACAERN CC[S@](=O)NC[C@@H]1CCCCO1 687787546 572144190 /nfs/dbraw/zinc/14/41/90/572144190.db2.gz ZRXXIBOCRVOSSO-UFBFGSQYSA-N 0 0 191.296 0.829 10 0 ACAERN CC(C)[S@@](=O)Nc1nccnn1 687787038 572144197 /nfs/dbraw/zinc/14/41/97/572144197.db2.gz AOCFPLRSDPCGDB-GFCCVEGCSA-N 0 0 186.240 0.356 10 0 ACAERN CCOC(=O)CN[C@@H]1CCSC1 37472464 572144238 /nfs/dbraw/zinc/14/42/38/572144238.db2.gz DVKFGHSKRDTFRL-SSDOTTSWSA-N 0 0 189.280 0.645 10 0 ACAERN CCOC(=O)CNC[C@@H]1CCOC1 37472491 572144342 /nfs/dbraw/zinc/14/43/42/572144342.db2.gz JVSWJTRKSMTIPR-QMMMGPOBSA-N 0 0 187.239 0.176 10 0 ACAERN CC[C@@H]1C[C@H]1N[C@H](C)C(=O)OC 300376665 572144432 /nfs/dbraw/zinc/14/44/32/572144432.db2.gz DXODFVWFSIIBJX-BWZBUEFSSA-N 0 0 171.240 0.936 10 0 ACAERN CO[C@H](C[N@@H+]1CC[C@H]1C)C(=O)[O-] 300379600 572144495 /nfs/dbraw/zinc/14/44/95/572144495.db2.gz YINLDENISKHVII-RNFRBKRXSA-N 0 0 173.212 0.180 10 0 ACAERN CC[S@@](=O)NCC[N@H+](C)C(C)C 687787708 572145892 /nfs/dbraw/zinc/14/58/92/572145892.db2.gz JFGBXPDYELJMNZ-GFCCVEGCSA-N 0 0 192.328 0.600 10 0 ACAERN CC[C@@H]1OCC[C@H]1C(=O)N(C)OC 300376294 572144580 /nfs/dbraw/zinc/14/45/80/572144580.db2.gz JKHSFLSLFHZPFC-SFYZADRCSA-N 0 0 187.239 0.821 10 0 ACAERN CCOC(=O)CNc1ccc(N)nc1 37472449 572144710 /nfs/dbraw/zinc/14/47/10/572144710.db2.gz DSYGEWSROCBHFX-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN CCOC(=O)CNC[C@H]1CCOC1 37472492 572144739 /nfs/dbraw/zinc/14/47/39/572144739.db2.gz JVSWJTRKSMTIPR-MRVPVSSYSA-N 0 0 187.239 0.176 10 0 ACAERN CCOC(=O)CNCc1cnn(C)c1 37472513 572145126 /nfs/dbraw/zinc/14/51/26/572145126.db2.gz GYFRWIYYOKGGTG-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN CCCCC(=O)c1nnnn1C 687891100 572145538 /nfs/dbraw/zinc/14/55/38/572145538.db2.gz OWZSFMVHSZKMBG-UHFFFAOYSA-N 0 0 168.200 0.583 10 0 ACAERN CCC[C@@H](O)Cn1ccc(C)nc1=O 300957149 572147117 /nfs/dbraw/zinc/14/71/17/572147117.db2.gz UWMLKHFVDBBHGQ-SECBINFHSA-N 0 0 196.250 0.713 10 0 ACAERN CCCCOC(=O)N1CC(O)C1 116724285 572145727 /nfs/dbraw/zinc/14/57/27/572145727.db2.gz BKMONNHFLNGBMT-UHFFFAOYSA-N 0 0 173.212 0.600 10 0 ACAERN CC[C@@]1(O)CC[C@@H]1O 35276676 572145814 /nfs/dbraw/zinc/14/58/14/572145814.db2.gz UGAHNVIDTRHGNO-NTSWFWBYSA-N 0 0 116.160 0.282 10 0 ACAERN CC[C@@H]1C[C@@H]1N[C@H](C)C(=O)OC 300376667 572146000 /nfs/dbraw/zinc/14/60/00/572146000.db2.gz DXODFVWFSIIBJX-PRJMDXOYSA-N 0 0 171.240 0.936 10 0 ACAERN CCOC(=O)CNCc1ccnn1C 37472565 572146146 /nfs/dbraw/zinc/14/61/46/572146146.db2.gz BRZAZDGHRSVRHG-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN Cc1cccc(OCC(N)=O)c1N 35283660 572147130 /nfs/dbraw/zinc/14/71/30/572147130.db2.gz GFQFZFNSDGUZGB-UHFFFAOYSA-N 0 0 180.207 0.441 10 0 ACAERN CCOC(=O)CNc1ccncc1N 37472450 572146236 /nfs/dbraw/zinc/14/62/36/572146236.db2.gz KWPAYCCWXZBFGA-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN CCOC(=O)CN[C@H]1CCSC1 37472465 572146321 /nfs/dbraw/zinc/14/63/21/572146321.db2.gz DVKFGHSKRDTFRL-ZETCQYMHSA-N 0 0 189.280 0.645 10 0 ACAERN CCOC(=O)CNCc1c[nH]nc1C 37472566 572146328 /nfs/dbraw/zinc/14/63/28/572146328.db2.gz GIGDIWCHBKCBKK-UHFFFAOYSA-N 0 0 197.238 0.371 10 0 ACAERN CC[C@@]1(O)CC[C@H]1O 35269492 572146430 /nfs/dbraw/zinc/14/64/30/572146430.db2.gz UGAHNVIDTRHGNO-PHDIDXHHSA-N 0 0 116.160 0.282 10 0 ACAERN c1nc2c3c(n1)ncn3CCCN2 35276672 572146527 /nfs/dbraw/zinc/14/65/27/572146527.db2.gz VQMZJVJZDDSHBF-UHFFFAOYSA-N 0 0 175.195 0.642 10 0 ACAERN CCOC(=O)CNCCCSC 37472522 572146602 /nfs/dbraw/zinc/14/66/02/572146602.db2.gz QPMNPEKNZOEXGQ-UHFFFAOYSA-N 0 0 191.296 0.892 10 0 ACAERN CCOC(=O)CNCc1cc[nH]n1 37472564 572146677 /nfs/dbraw/zinc/14/66/77/572146677.db2.gz KQWLJCCOFSXCNV-UHFFFAOYSA-N 0 0 183.211 0.062 10 0 ACAERN C[NH2+]CCN(C)c1ccc(C(=O)[O-])o1 69802707 572146716 /nfs/dbraw/zinc/14/67/16/572146716.db2.gz MXPVELBMTIKLKV-UHFFFAOYSA-N 0 0 198.222 0.633 10 0 ACAERN CC[S@](=O)NCC[N@H+](C)C(C)C 687787709 572146721 /nfs/dbraw/zinc/14/67/21/572146721.db2.gz JFGBXPDYELJMNZ-LBPRGKRZSA-N 0 0 192.328 0.600 10 0 ACAERN C[C@@H]1COCC[C@H]1[NH2+]C/C=C/C(=O)[O-] 300957726 572146733 /nfs/dbraw/zinc/14/67/33/572146733.db2.gz FZIUYNTWUAEGFZ-KHVQUVQLSA-N 0 0 199.250 0.642 10 0 ACAERN CCC[C@H](O)Cn1ccc(C)nc1=O 300957151 572146926 /nfs/dbraw/zinc/14/69/26/572146926.db2.gz UWMLKHFVDBBHGQ-VIFPVBQESA-N 0 0 196.250 0.713 10 0 ACAERN CNC(=O)COc1cccc(C)c1N 35283591 572147011 /nfs/dbraw/zinc/14/70/11/572147011.db2.gz WHUIJMITAHVKKT-UHFFFAOYSA-N 0 0 194.234 0.702 10 0 ACAERN CNC(=O)CNc1ccc(N)c(C)c1 35278256 572147479 /nfs/dbraw/zinc/14/74/79/572147479.db2.gz SJOQEROJTYWCDT-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN COC1=C(C)C(=O)O[C@@H](CO)C1 35273027 572147600 /nfs/dbraw/zinc/14/76/00/572147600.db2.gz BPZPRFRWXQAENM-ZCFIWIBFSA-N 0 0 172.180 0.215 10 0 ACAERN C[C@H]([NH2+][C@H]1CCO[C@H]1C1CC1)C(=O)[O-] 300384634 572147633 /nfs/dbraw/zinc/14/76/33/572147633.db2.gz JHPKLRSTFXTHQV-XVYDVKMFSA-N 0 0 199.250 0.617 10 0 ACAERN O=C1C(F)=C[C@@H]2CCCN12 18300123 572147718 /nfs/dbraw/zinc/14/77/18/572147718.db2.gz IUBNDRHOLNSHEY-YFKPBYRVSA-N 0 0 141.145 0.844 10 0 ACAERN Cc1nc2oncn2c1N 18316254 572147891 /nfs/dbraw/zinc/14/78/91/572147891.db2.gz AYECSCFOGQUOGS-UHFFFAOYSA-N 0 0 138.130 0.213 10 0 ACAERN CC[C@@H]1C[C@@H]1[NH2+]CCC(=O)[O-] 300385117 572147999 /nfs/dbraw/zinc/14/79/99/572147999.db2.gz NELZMUOFOMYNDK-RQJHMYQMSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H]1Cc2n[nH]cc2C1=O 18289724 572148026 /nfs/dbraw/zinc/14/80/26/572148026.db2.gz BZGCTNYNTIPDHV-BYPYZUCNSA-N 0 0 136.154 0.785 10 0 ACAERN CO[C@@H]1CCC[C@H](OC(=O)CN)C1 69846302 572148037 /nfs/dbraw/zinc/14/80/37/572148037.db2.gz UVFLEJAKEOARLG-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN CC1=C[C@@H]2CCCN2C1=O 18300119 572148080 /nfs/dbraw/zinc/14/80/80/572148080.db2.gz UCXMYTSVLOOBFI-ZETCQYMHSA-N 0 0 137.182 0.937 10 0 ACAERN COCC[C@@](C)(O)c1cccnc1N 69842729 572148240 /nfs/dbraw/zinc/14/82/40/572148240.db2.gz QVRLHKSSKWNYCT-SNVBAGLBSA-N 0 0 196.250 0.908 10 0 ACAERN CO[C@H]1CCC[C@H](OC(=O)CN)C1 69846303 572148412 /nfs/dbraw/zinc/14/84/12/572148412.db2.gz UVFLEJAKEOARLG-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN C[NH2+][C@H](CCOC)c1cccnc1N 69845419 572148450 /nfs/dbraw/zinc/14/84/50/572148450.db2.gz RKVFOSBWHRWNAX-SECBINFHSA-N 0 0 195.266 0.961 10 0 ACAERN C[C@@H]1OCC[C@]1(C)[NH2+]C/C=C/C(=O)[O-] 300384321 572148456 /nfs/dbraw/zinc/14/84/56/572148456.db2.gz XPDJUQTYVVCKHP-PVXSWLFQSA-N 0 0 199.250 0.784 10 0 ACAERN COCC[C@H](O)c1c[nH+]ccc1N 69844766 572148575 /nfs/dbraw/zinc/14/85/75/572148575.db2.gz DTOIVHHSJMYNCX-VIFPVBQESA-N 0 0 182.223 0.734 10 0 ACAERN C[NH2+][C@@H](COC)c1cccnc1N 69845448 572148750 /nfs/dbraw/zinc/14/87/50/572148750.db2.gz HIRNBQSNNKRNSZ-QMMMGPOBSA-N 0 0 181.239 0.571 10 0 ACAERN C[C@@H]1Cc2n[nH]cc2C1=O 18298650 572148781 /nfs/dbraw/zinc/14/87/81/572148781.db2.gz BZGCTNYNTIPDHV-SCSAIBSYSA-N 0 0 136.154 0.785 10 0 ACAERN COCC[C@H]([NH3+])c1cccnc1N 69845410 572148838 /nfs/dbraw/zinc/14/88/38/572148838.db2.gz DYNYDKAHAFZRAY-QMMMGPOBSA-N 0 0 181.239 0.700 10 0 ACAERN CC[NH2+][C@H](COC)c1cccnc1N 69845456 572148858 /nfs/dbraw/zinc/14/88/58/572148858.db2.gz XDCAIKFAPRJPJK-SECBINFHSA-N 0 0 195.266 0.961 10 0 ACAERN COCC[NH2+]Cc1cccnc1N 69845837 572148950 /nfs/dbraw/zinc/14/89/50/572148950.db2.gz HTDJXSJGNYESGM-UHFFFAOYSA-N 0 0 181.239 0.400 10 0 ACAERN CC1=C[C@H]2CCCN2C1=O 18300121 572148991 /nfs/dbraw/zinc/14/89/91/572148991.db2.gz UCXMYTSVLOOBFI-SSDOTTSWSA-N 0 0 137.182 0.937 10 0 ACAERN CCCOC(=O)CNC1CC1 37474851 572149290 /nfs/dbraw/zinc/14/92/90/572149290.db2.gz OMJGFSVYWZBJJB-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN COCC[C@](C)(O)c1cccnc1N 69842731 572149166 /nfs/dbraw/zinc/14/91/66/572149166.db2.gz QVRLHKSSKWNYCT-JTQLQIEISA-N 0 0 196.250 0.908 10 0 ACAERN CO[C@H]1CCC[C@@H](OC(=O)CN)C1 69846313 572149356 /nfs/dbraw/zinc/14/93/56/572149356.db2.gz UVFLEJAKEOARLG-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN CCc1nn(C)cc1[C@H]([NH3+])CC(=O)[O-] 82910108 572149539 /nfs/dbraw/zinc/14/95/39/572149539.db2.gz KCSOMEAMUINTCH-SSDOTTSWSA-N 0 0 197.238 0.457 10 0 ACAERN O=C1C(F)=C[C@H]2CCCN12 18300125 572149550 /nfs/dbraw/zinc/14/95/50/572149550.db2.gz IUBNDRHOLNSHEY-RXMQYKEDSA-N 0 0 141.145 0.844 10 0 ACAERN C[NH2+][C@H](COC)c1cccnc1N 69845449 572149640 /nfs/dbraw/zinc/14/96/40/572149640.db2.gz HIRNBQSNNKRNSZ-MRVPVSSYSA-N 0 0 181.239 0.571 10 0 ACAERN CC[NH2+][C@@H](COC)c1cccnc1N 69845455 572149659 /nfs/dbraw/zinc/14/96/59/572149659.db2.gz XDCAIKFAPRJPJK-VIFPVBQESA-N 0 0 195.266 0.961 10 0 ACAERN COCC[C@@H]([NH3+])c1cccnc1N 69845412 572149767 /nfs/dbraw/zinc/14/97/67/572149767.db2.gz DYNYDKAHAFZRAY-MRVPVSSYSA-N 0 0 181.239 0.700 10 0 ACAERN C[NH2+][C@@H](CCOC)c1cccnc1N 69845417 572149835 /nfs/dbraw/zinc/14/98/35/572149835.db2.gz RKVFOSBWHRWNAX-VIFPVBQESA-N 0 0 195.266 0.961 10 0 ACAERN COCCC(=O)c1cccnc1N 69844617 572149968 /nfs/dbraw/zinc/14/99/68/572149968.db2.gz PWTUIYQMPXFJEP-UHFFFAOYSA-N 0 0 180.207 0.883 10 0 ACAERN CCc1nn(C)cc1[C@@H]([NH3+])CC(=O)[O-] 82910109 572150169 /nfs/dbraw/zinc/15/01/69/572150169.db2.gz KCSOMEAMUINTCH-ZETCQYMHSA-N 0 0 197.238 0.457 10 0 ACAERN Cc1nn(C)cc1[C@H](C[NH3+])CC(=O)[O-] 82910192 572150235 /nfs/dbraw/zinc/15/02/35/572150235.db2.gz NWDPKNXACYAXNY-ZETCQYMHSA-N 0 0 197.238 0.246 10 0 ACAERN COCC[C@@H](O)c1c[nH+]ccc1N 69844767 572150281 /nfs/dbraw/zinc/15/02/81/572150281.db2.gz DTOIVHHSJMYNCX-SECBINFHSA-N 0 0 182.223 0.734 10 0 ACAERN C[C@@H](CNc1nnc(CN)o1)C1CC1 235154861 572150773 /nfs/dbraw/zinc/15/07/73/572150773.db2.gz WQZKNVZWZQDCIN-LURJTMIESA-N 0 0 196.254 0.986 10 0 ACAERN Cc1c([C@H](C[NH3+])CC(=O)[O-])cnn1C 82910188 572150814 /nfs/dbraw/zinc/15/08/14/572150814.db2.gz WVGACURJOMNEPJ-ZETCQYMHSA-N 0 0 197.238 0.246 10 0 ACAERN CO[C@@H]1CCC[C@@H](OCC(N)=O)C1 69849293 572150990 /nfs/dbraw/zinc/15/09/90/572150990.db2.gz DXMUMBCDMUUMHA-HTQZYQBOSA-N 0 0 187.239 0.446 10 0 ACAERN CO[C@H]1CCC[C@@H](OCCO)C1 69849380 572151179 /nfs/dbraw/zinc/15/11/79/572151179.db2.gz OTVBDHLIHNQCGB-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN COC(=O)CN[C@H]1CCO[C@H](C)C1 69856694 572151211 /nfs/dbraw/zinc/15/12/11/572151211.db2.gz UOANKCCLMCHLDM-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN Cn1cncc1CC1(O)CCC1 401741134 572151242 /nfs/dbraw/zinc/15/12/42/572151242.db2.gz GVTOPLQPUVLDLV-UHFFFAOYSA-N 0 0 166.224 0.878 10 0 ACAERN CC[S@@](=O)N(C)C[C@@H](C)COC 687787878 572151279 /nfs/dbraw/zinc/15/12/79/572151279.db2.gz NJAZFGANTHFBNR-PRHODGIISA-N 0 0 193.312 0.884 10 0 ACAERN CC[C@@H]1C[C@H]([NH2+]CC(=O)[O-])CCO1 69860409 572151284 /nfs/dbraw/zinc/15/12/84/572151284.db2.gz XYALNYJWDTYVDQ-HTQZYQBOSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@@H]1CSC(NCC[NH+](C)C)=[NH+]1 35294235 572151484 /nfs/dbraw/zinc/15/14/84/572151484.db2.gz IFYOYQHXWXANAN-SSDOTTSWSA-N 0 0 187.312 0.629 10 0 ACAERN Cc1nn(C)cc1[C@@H](C[NH3+])CC(=O)[O-] 82910193 572151511 /nfs/dbraw/zinc/15/15/11/572151511.db2.gz NWDPKNXACYAXNY-SSDOTTSWSA-N 0 0 197.238 0.246 10 0 ACAERN CO[C@@H]1CCC[C@H]([NH2+]CC(=O)[O-])C1 69849631 572151541 /nfs/dbraw/zinc/15/15/41/572151541.db2.gz BYPJRIMBBFCGOQ-JGVFFNPUSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@H]1CSC(NCC[NH+](C)C)=[NH+]1 35294236 572151603 /nfs/dbraw/zinc/15/16/03/572151603.db2.gz IFYOYQHXWXANAN-ZETCQYMHSA-N 0 0 187.312 0.629 10 0 ACAERN CO[C@@H]1CCC[C@@H](OCCO)C1 69849378 572151644 /nfs/dbraw/zinc/15/16/44/572151644.db2.gz OTVBDHLIHNQCGB-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN Cn1cncc1C[C@H]1CCCNC1=O 401745484 572151873 /nfs/dbraw/zinc/15/18/73/572151873.db2.gz JWWJDJFVQJOUBR-MRVPVSSYSA-N 0 0 193.250 0.489 10 0 ACAERN CO[C@H]1CCC[C@H](OCCO)C1 69849375 572151924 /nfs/dbraw/zinc/15/19/24/572151924.db2.gz OTVBDHLIHNQCGB-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@H]1C[C@H]([NH2+]CC(=O)[O-])CCO1 69860412 572151970 /nfs/dbraw/zinc/15/19/70/572151970.db2.gz XYALNYJWDTYVDQ-SFYZADRCSA-N 0 0 187.239 0.618 10 0 ACAERN CC[S@](=O)N(C)C[C@H](C)COC 687787880 572152041 /nfs/dbraw/zinc/15/20/41/572152041.db2.gz NJAZFGANTHFBNR-UFBFGSQYSA-N 0 0 193.312 0.884 10 0 ACAERN COC(=O)CN[C@@H]1CCO[C@H](C)C1 69856688 572152082 /nfs/dbraw/zinc/15/20/82/572152082.db2.gz UOANKCCLMCHLDM-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)CN[C@H]1CCO[C@@H](C)C1 69856697 572152126 /nfs/dbraw/zinc/15/21/26/572152126.db2.gz UOANKCCLMCHLDM-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@H]1CCC[C@H](OCC(N)=O)C1 69849291 572152161 /nfs/dbraw/zinc/15/21/61/572152161.db2.gz DXMUMBCDMUUMHA-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN CO[C@H]1CCC[C@H]([NH2+]CC(=O)[O-])C1 69849632 572152172 /nfs/dbraw/zinc/15/21/72/572152172.db2.gz BYPJRIMBBFCGOQ-YUMQZZPRSA-N 0 0 187.239 0.618 10 0 ACAERN CO[C@@H]1CCC[C@H](OCCO)C1 69849373 572152197 /nfs/dbraw/zinc/15/21/97/572152197.db2.gz OTVBDHLIHNQCGB-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CC[S@](=O)N(C)C[C@@H](C)COC 687787876 572152206 /nfs/dbraw/zinc/15/22/06/572152206.db2.gz NJAZFGANTHFBNR-PELKAZGASA-N 0 0 193.312 0.884 10 0 ACAERN Cn1cncc1C[C@@H]1CCCNC1=O 401745485 572152207 /nfs/dbraw/zinc/15/22/07/572152207.db2.gz JWWJDJFVQJOUBR-QMMMGPOBSA-N 0 0 193.250 0.489 10 0 ACAERN CO[C@H]1CCC[C@@H](OCC(N)=O)C1 69849295 572152251 /nfs/dbraw/zinc/15/22/51/572152251.db2.gz DXMUMBCDMUUMHA-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN O=Cc1cn2cc[nH]c2n1 18484293 572158594 /nfs/dbraw/zinc/15/85/94/572158594.db2.gz YLTLXKFRMBMUSC-UHFFFAOYSA-N 0 0 135.126 0.475 10 0 ACAERN CC[S@@](=O)N(C)C[C@H](C)COC 687787879 572152491 /nfs/dbraw/zinc/15/24/91/572152491.db2.gz NJAZFGANTHFBNR-QPUJVOFHSA-N 0 0 193.312 0.884 10 0 ACAERN CO[C@H]1CCC[C@@H]([NH2+]CC(=O)[O-])C1 69849634 572152603 /nfs/dbraw/zinc/15/26/03/572152603.db2.gz BYPJRIMBBFCGOQ-SFYZADRCSA-N 0 0 187.239 0.618 10 0 ACAERN COC[C@@H](Cn1cncc1C=O)OC 300385563 572152570 /nfs/dbraw/zinc/15/25/70/572152570.db2.gz QTJUWIDFOLKRSF-SECBINFHSA-N 0 0 198.222 0.357 10 0 ACAERN O=C1NC[C@@H]2CCC[C@H]2N1 18505370 572160567 /nfs/dbraw/zinc/16/05/67/572160567.db2.gz GYKJYGLPEWOTLS-NTSWFWBYSA-N 0 0 140.186 0.468 10 0 ACAERN CO[C@@H]1CCC[C@@H]([NH2+]CC(=O)[O-])C1 69849633 572152799 /nfs/dbraw/zinc/15/27/99/572152799.db2.gz BYPJRIMBBFCGOQ-HTQZYQBOSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@H]1CC[C@H](NC(=O)C[NH3+])C[C@@H]1C 82847119 572152802 /nfs/dbraw/zinc/15/28/02/572152802.db2.gz GEDNJYXDJFFTLA-CIUDSAMLSA-N 0 0 184.283 0.886 10 0 ACAERN CCCc1cc(=O)n(CC[NH3+])[n-]1 249724789 572152824 /nfs/dbraw/zinc/15/28/24/572152824.db2.gz RCVHMNAXKGDAJV-UHFFFAOYSA-N 0 0 169.228 0.500 10 0 ACAERN COC[C@H](C)[C@H](O)c1cnn(C)c1 69903612 572154133 /nfs/dbraw/zinc/15/41/33/572154133.db2.gz WNLKKBQFZFLUJZ-CBAPKCEASA-N 0 0 184.239 0.736 10 0 ACAERN CO[C@@H]1CCC[C@H](OCC(N)=O)C1 69849288 572153051 /nfs/dbraw/zinc/15/30/51/572153051.db2.gz DXMUMBCDMUUMHA-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN CCCc1cc(=O)n(CCC[NH3+])[n-]1 249724118 572153234 /nfs/dbraw/zinc/15/32/34/572153234.db2.gz OZEQFXOHVRIWNB-UHFFFAOYSA-N 0 0 183.255 0.890 10 0 ACAERN CC[C@@H]1C[C@@H]([NH2+]CC(=O)[O-])CCO1 69860414 572153437 /nfs/dbraw/zinc/15/34/37/572153437.db2.gz XYALNYJWDTYVDQ-JGVFFNPUSA-N 0 0 187.239 0.618 10 0 ACAERN COC(=O)CCC(=O)C1CC1 43368624 572153603 /nfs/dbraw/zinc/15/36/03/572153603.db2.gz BRWLEHGDCOHNLS-UHFFFAOYSA-N 0 0 156.181 0.919 10 0 ACAERN Cc1nn2c(c1N)NCC2 18411059 572153634 /nfs/dbraw/zinc/15/36/34/572153634.db2.gz ILBVCSMZMNOXDP-UHFFFAOYSA-N 0 0 138.174 0.199 10 0 ACAERN CC[C@H]1N=C(C)NC1=O 234065854 572153655 /nfs/dbraw/zinc/15/36/55/572153655.db2.gz LMSDQGSLZJOANU-RXMQYKEDSA-N 0 0 126.159 0.313 10 0 ACAERN COC[C@@H](C)[C@H](O)c1cnn(C)c1 69903613 572153907 /nfs/dbraw/zinc/15/39/07/572153907.db2.gz WNLKKBQFZFLUJZ-APPZFPTMSA-N 0 0 184.239 0.736 10 0 ACAERN CCc1cc(CNOC)n(C)n1 82856194 572154026 /nfs/dbraw/zinc/15/40/26/572154026.db2.gz FMPWPCHZBSFPII-UHFFFAOYSA-N 0 0 169.228 0.634 10 0 ACAERN C[C@H]1CC[C@@H](NC(=O)C[NH3+])C[C@@H]1C 82847121 572154086 /nfs/dbraw/zinc/15/40/86/572154086.db2.gz GEDNJYXDJFFTLA-XHNCKOQMSA-N 0 0 184.283 0.886 10 0 ACAERN CC(C)CCc1nc(N)cc(=O)[nH]1 43374117 572154372 /nfs/dbraw/zinc/15/43/72/572154372.db2.gz QSDRKQALGYAPDJ-UHFFFAOYSA-N 0 0 181.239 0.941 10 0 ACAERN Cc1nc2c(n1C)CCN2 18419963 572154398 /nfs/dbraw/zinc/15/43/98/572154398.db2.gz DIWLTZPQWPMYPS-UHFFFAOYSA-N 0 0 137.186 0.697 10 0 ACAERN CC[S@@](=O)Nc1ccon1 687787557 572154477 /nfs/dbraw/zinc/15/44/77/572154477.db2.gz GODBXLQLLKSIHK-SNVBAGLBSA-N 0 0 160.198 0.770 10 0 ACAERN COC[C@@H](C)[N@H+](CC(=O)[O-])C(C)C 69902988 572154496 /nfs/dbraw/zinc/15/44/96/572154496.db2.gz GQFQXUNFMAMKKW-MRVPVSSYSA-N 0 0 189.255 0.816 10 0 ACAERN CC[C@H]1N=C(C(C)(C)OC)NC1=O 234065788 572154584 /nfs/dbraw/zinc/15/45/84/572154584.db2.gz MYLBNAOLZNHGKN-ZCFIWIBFSA-N 0 0 184.239 0.718 10 0 ACAERN Cc1nc2c(n1C)CNC2 18419930 572154626 /nfs/dbraw/zinc/15/46/26/572154626.db2.gz KGPLRORCXJEBQV-UHFFFAOYSA-N 0 0 137.186 0.332 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1cnn(C)c1 69903615 572154650 /nfs/dbraw/zinc/15/46/50/572154650.db2.gz WNLKKBQFZFLUJZ-VXNVDRBHSA-N 0 0 184.239 0.736 10 0 ACAERN COC[C@H](C)[C@@H](O)c1cnn(C)c1 69903614 572154853 /nfs/dbraw/zinc/15/48/53/572154853.db2.gz WNLKKBQFZFLUJZ-IONNQARKSA-N 0 0 184.239 0.736 10 0 ACAERN COC[C@H](C)[N@H+](CC(=O)[O-])C(C)C 69902986 572154873 /nfs/dbraw/zinc/15/48/73/572154873.db2.gz GQFQXUNFMAMKKW-QMMMGPOBSA-N 0 0 189.255 0.816 10 0 ACAERN C[C@H]1NC(=O)c2sccc2NC1=O 35307092 572155040 /nfs/dbraw/zinc/15/50/40/572155040.db2.gz WVAJJGITFIPZQL-SCSAIBSYSA-N 0 0 196.231 0.819 10 0 ACAERN CC[C@H]1C[C@@H]([NH2+]CC(=O)[O-])CCO1 69860416 572155074 /nfs/dbraw/zinc/15/50/74/572155074.db2.gz XYALNYJWDTYVDQ-YUMQZZPRSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@@H](CNCc1nnn(C)n1)C1CC1 235155398 572155275 /nfs/dbraw/zinc/15/52/75/572155275.db2.gz NNFPWVQEALTWQM-ZETCQYMHSA-N 0 0 195.270 0.346 10 0 ACAERN C[C@@H]1NC(=O)c2sccc2NC1=O 35307103 572155433 /nfs/dbraw/zinc/15/54/33/572155433.db2.gz WVAJJGITFIPZQL-BYPYZUCNSA-N 0 0 196.231 0.819 10 0 ACAERN COC[C@@H](C)[N@H+](CC(=O)[O-])C1CC1 69903009 572155479 /nfs/dbraw/zinc/15/54/79/572155479.db2.gz GQFGYFLVIDHQNQ-SSDOTTSWSA-N 0 0 187.239 0.570 10 0 ACAERN COC[C@H](C)[N@H+](CC(=O)[O-])C1CC1 69903008 572155493 /nfs/dbraw/zinc/15/54/93/572155493.db2.gz GQFGYFLVIDHQNQ-ZETCQYMHSA-N 0 0 187.239 0.570 10 0 ACAERN CC[S@](=O)Nc1ccon1 687787556 572155961 /nfs/dbraw/zinc/15/59/61/572155961.db2.gz GODBXLQLLKSIHK-JTQLQIEISA-N 0 0 160.198 0.770 10 0 ACAERN OC[C@H]1Cc2nccn2C1 18430025 572156000 /nfs/dbraw/zinc/15/60/00/572156000.db2.gz PGMQFGCBAFICCI-LURJTMIESA-N 0 0 138.170 0.048 10 0 ACAERN CC(=O)[C@](C)(O)c1ccncc1 35323324 572156504 /nfs/dbraw/zinc/15/65/04/572156504.db2.gz YQGYZFBXVXQWPS-VIFPVBQESA-N 0 0 165.192 0.878 10 0 ACAERN CCOC(=O)C(=O)c1ccn(C)c1 71498588 572156546 /nfs/dbraw/zinc/15/65/46/572156546.db2.gz FHHBNNCLCPAHAM-UHFFFAOYSA-N 0 0 181.191 0.771 10 0 ACAERN COC[C@@H](C)n1cc(C=O)cn1 69906289 572156631 /nfs/dbraw/zinc/15/66/31/572156631.db2.gz YRDZLEZGCCQOGJ-SSDOTTSWSA-N 0 0 168.196 0.903 10 0 ACAERN C[C@H]1CCC[C@@](O)(C(N)=O)[C@@H]1C 82861903 572157394 /nfs/dbraw/zinc/15/73/94/572157394.db2.gz GVOYKQPLQCIJBA-OOZYFLPDSA-N 0 0 171.240 0.659 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1cnccn1 69904561 572157395 /nfs/dbraw/zinc/15/73/95/572157395.db2.gz BXMPHLIRJCORHF-VXNVDRBHSA-N 0 0 182.223 0.793 10 0 ACAERN COC[C@@H](C)n1cc(CO)cn1 69906359 572156938 /nfs/dbraw/zinc/15/69/38/572156938.db2.gz DZWCEWYMJLSAFG-SSDOTTSWSA-N 0 0 170.212 0.583 10 0 ACAERN O=C(CNc1ccccc1)NCCO 37483061 572156955 /nfs/dbraw/zinc/15/69/55/572156955.db2.gz UHDMHUMAWIQVKF-UHFFFAOYSA-N 0 0 194.234 0.207 10 0 ACAERN OC[C@H]1Cc2ccnn2C1 18430049 572157038 /nfs/dbraw/zinc/15/70/38/572157038.db2.gz BWMKGARLGLSEEX-LURJTMIESA-N 0 0 138.170 0.048 10 0 ACAERN C[C@@H]1OCC[C@@H]1C[NH2+]Cc1cnc[nH]1 300389807 572157239 /nfs/dbraw/zinc/15/72/39/572157239.db2.gz VYWHTFIYTYEWID-DTWKUNHWSA-N 0 0 195.266 0.924 10 0 ACAERN OC[C@H]1Cc2cncn2C1 18430013 572157334 /nfs/dbraw/zinc/15/73/34/572157334.db2.gz COXFQKNZNDUUCJ-LURJTMIESA-N 0 0 138.170 0.048 10 0 ACAERN O=C1CO[C@@H]2OCC[C@@H]2C1 18506248 572158032 /nfs/dbraw/zinc/15/80/32/572158032.db2.gz ZQTMYANFRWQHDU-VDTYLAMSSA-N 0 0 142.154 0.338 10 0 ACAERN CCC[NH2+]Cc1nc(C(=O)[O-])co1 71499496 572157691 /nfs/dbraw/zinc/15/76/91/572157691.db2.gz KQSBWOBIHMGZRF-UHFFFAOYSA-N 0 0 184.195 0.872 10 0 ACAERN O=C1CO[C@@H]2CCO[C@H]2C1 18506578 572158036 /nfs/dbraw/zinc/15/80/36/572158036.db2.gz FSDLLFSAIBGIIQ-RQJHMYQMSA-N 0 0 142.154 0.133 10 0 ACAERN O=Cc1nc2n(n1)CCC2 18482697 572157845 /nfs/dbraw/zinc/15/78/45/572157845.db2.gz OQVCVDOEEZMACS-UHFFFAOYSA-N 0 0 137.142 0.037 10 0 ACAERN C[C@H]1CC[C@H](C)[C@]([NH3+])(c2nnn[n-]2)C1 82861849 572157833 /nfs/dbraw/zinc/15/78/33/572157833.db2.gz PKGNSYREOYDUTK-ZKWXMUAHSA-N 0 0 195.270 0.810 10 0 ACAERN CC[C@@H]1C[C@@H]1[NH2+]C[C@@H](O)CC(=O)[O-] 300391257 572157943 /nfs/dbraw/zinc/15/79/43/572157943.db2.gz VJOKODVSQMMPDY-CSMHCCOUSA-N 0 0 187.239 0.210 10 0 ACAERN CC(C)[NH2+]Cc1nc(C(=O)[O-])co1 71499498 572158112 /nfs/dbraw/zinc/15/81/12/572158112.db2.gz HVFPSAURZOBBIE-UHFFFAOYSA-N 0 0 184.195 0.871 10 0 ACAERN O=C(CO)COc1cccc(F)c1 71499476 572158171 /nfs/dbraw/zinc/15/81/71/572158171.db2.gz FNFGRBRSMWETHW-UHFFFAOYSA-N 0 0 184.166 0.766 10 0 ACAERN CC[C@@H]1C[C@H]1[NH2+]C[C@H](O)CC(=O)[O-] 300391256 572158174 /nfs/dbraw/zinc/15/81/74/572158174.db2.gz VJOKODVSQMMPDY-BWZBUEFSSA-N 0 0 187.239 0.210 10 0 ACAERN COC[C@H](C)n1cc(C=O)cn1 69906288 572158177 /nfs/dbraw/zinc/15/81/77/572158177.db2.gz YRDZLEZGCCQOGJ-ZETCQYMHSA-N 0 0 168.196 0.903 10 0 ACAERN OCc1nc2c([nH]1)CCC2 18490847 572158230 /nfs/dbraw/zinc/15/82/30/572158230.db2.gz DVRWQPRDZZHLFW-UHFFFAOYSA-N 0 0 138.170 0.391 10 0 ACAERN Fc1cnc2c(n1)CCN2 18532074 572158299 /nfs/dbraw/zinc/15/82/99/572158299.db2.gz OXOZQWRTVYFCHQ-UHFFFAOYSA-N 0 0 139.133 0.584 10 0 ACAERN C[C@H]1CCC[C@](O)(C(N)=O)[C@@H]1C 82861901 572158363 /nfs/dbraw/zinc/15/83/63/572158363.db2.gz GVOYKQPLQCIJBA-LKEWCRSYSA-N 0 0 171.240 0.659 10 0 ACAERN O=Cc1cn2c(n1)NCC2 18482607 572158376 /nfs/dbraw/zinc/15/83/76/572158376.db2.gz YFCQBPBSDIVSEY-UHFFFAOYSA-N 0 0 137.142 0.121 10 0 ACAERN O=C(CO)COc1ccccc1F 71499474 572158474 /nfs/dbraw/zinc/15/84/74/572158474.db2.gz XYPRSYBHHFYZKL-UHFFFAOYSA-N 0 0 184.166 0.766 10 0 ACAERN C[C@H]1CC[C@@H](C)[C@](O)(C(N)=O)C1 82861907 572158492 /nfs/dbraw/zinc/15/84/92/572158492.db2.gz KRLOPYVWPDTESH-OOZYFLPDSA-N 0 0 171.240 0.659 10 0 ACAERN O=c1cc2c(n[nH]1)OCC2 18531511 572158559 /nfs/dbraw/zinc/15/85/59/572158559.db2.gz TTZUAMXPATVYQV-UHFFFAOYSA-N 0 0 138.126 0.117 10 0 ACAERN Cc1ccc(O[C@@H](C[NH3+])C(=O)[O-])cn1 300958692 572158601 /nfs/dbraw/zinc/15/86/01/572158601.db2.gz GCETWBPBOQRXJP-QMMMGPOBSA-N 0 0 196.206 0.181 10 0 ACAERN O=C1C[C@@H]2CCC[C@H]2CN1 18505274 572158602 /nfs/dbraw/zinc/15/86/02/572158602.db2.gz QHYIHZABZPYALV-BQBZGAKWSA-N 0 0 139.198 0.923 10 0 ACAERN CC[C@@H]1C[C@@H]1[NH2+]C[C@@](C)(O)C(=O)[O-] 300390300 572158642 /nfs/dbraw/zinc/15/86/42/572158642.db2.gz UGRPIHCMBGVQHZ-BKPPORCPSA-N 0 0 187.239 0.210 10 0 ACAERN CC[C@@H]1C[C@@H]1[NH2+]C[C@H](O)CC(=O)[O-] 300391258 572158691 /nfs/dbraw/zinc/15/86/91/572158691.db2.gz VJOKODVSQMMPDY-PRJMDXOYSA-N 0 0 187.239 0.210 10 0 ACAERN Cc1ncc2c(n1)NCC2 18532218 572158714 /nfs/dbraw/zinc/15/87/14/572158714.db2.gz DTYTXQYEXPPOQJ-UHFFFAOYSA-N 0 0 135.170 0.753 10 0 ACAERN COCCCC[C@H](O)c1cnnn1C 686326934 572159948 /nfs/dbraw/zinc/15/99/48/572159948.db2.gz UASBBSDAKNWBLA-VIFPVBQESA-N 0 0 199.254 0.665 10 0 ACAERN CCC[C@@H]1C[C@@H]1NCc1nnn(C)n1 300388666 572158831 /nfs/dbraw/zinc/15/88/31/572158831.db2.gz RCJCGDOHIUIUFY-SFYZADRCSA-N 0 0 195.270 0.488 10 0 ACAERN O=C1CO[C@@H]2CCO[C@@H]2C1 18506574 572158892 /nfs/dbraw/zinc/15/88/92/572158892.db2.gz FSDLLFSAIBGIIQ-RNFRBKRXSA-N 0 0 142.154 0.133 10 0 ACAERN CCCCC(=O)N1CCN(N)CC1 71499688 572159003 /nfs/dbraw/zinc/15/90/03/572159003.db2.gz IRSJTXVYMBQQAV-UHFFFAOYSA-N 0 0 185.271 0.195 10 0 ACAERN CC[C@@H]1C[C@@H]1[NH2+][C@H](COC)C(=O)[O-] 300390240 572159018 /nfs/dbraw/zinc/15/90/18/572159018.db2.gz TWDNRZPHDOHJQO-GJMOJQLCSA-N 0 0 187.239 0.474 10 0 ACAERN O=C1C[C@@H]2C=CC[C@@H]2CN1 18545593 572159076 /nfs/dbraw/zinc/15/90/76/572159076.db2.gz NGSVMHNKHDOCRL-NKWVEPMBSA-N 0 0 137.182 0.699 10 0 ACAERN Cc1ncc2c(n1)CCN2 18532053 572159081 /nfs/dbraw/zinc/15/90/81/572159081.db2.gz DKCPJXAGENIWDW-UHFFFAOYSA-N 0 0 135.170 0.753 10 0 ACAERN CC[C@@H]1C[C@H]1[NH2+]C[C@](C)(O)C(=O)[O-] 300390299 572160443 /nfs/dbraw/zinc/16/04/43/572160443.db2.gz UGRPIHCMBGVQHZ-BHNWBGBOSA-N 0 0 187.239 0.210 10 0 ACAERN O=C1C=Nc2n[nH]cc2C1 18551637 572159152 /nfs/dbraw/zinc/15/91/52/572159152.db2.gz YRXFEQWUVFGHCZ-UHFFFAOYSA-N 0 0 135.126 0.237 10 0 ACAERN O=c1ccc2c([nH]1)OCC2 18532306 572159207 /nfs/dbraw/zinc/15/92/07/572159207.db2.gz ICUSQCLPNBEINP-UHFFFAOYSA-N 0 0 137.138 0.310 10 0 ACAERN CC[C@@H]1C[C@@H]1[NH2+]C[C@](C)(O)C(=O)[O-] 300390501 572159209 /nfs/dbraw/zinc/15/92/09/572159209.db2.gz UGRPIHCMBGVQHZ-FJXKBIBVSA-N 0 0 187.239 0.210 10 0 ACAERN Nc1ncc2ccoc2n1 18544132 572159210 /nfs/dbraw/zinc/15/92/10/572159210.db2.gz JPTYCVXLSHMYJJ-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN CCn1cc2c(n1)CNC2 18485375 572159211 /nfs/dbraw/zinc/15/92/11/572159211.db2.gz ODYSLLWFCVDBIT-UHFFFAOYSA-N 0 0 137.186 0.506 10 0 ACAERN O=Cc1cc2c(o1)CNC2 18491442 572159247 /nfs/dbraw/zinc/15/92/47/572159247.db2.gz CNZSBTSCXAHDIE-UHFFFAOYSA-N 0 0 137.138 0.695 10 0 ACAERN C[C@H]1CC[C@H](C)[C@](O)(C(N)=O)C1 82861905 572159307 /nfs/dbraw/zinc/15/93/07/572159307.db2.gz KRLOPYVWPDTESH-ZKWXMUAHSA-N 0 0 171.240 0.659 10 0 ACAERN Cc1cnc2c(n1)CNC2 18531894 572159420 /nfs/dbraw/zinc/15/94/20/572159420.db2.gz YVGFHMAXHMHGIC-UHFFFAOYSA-N 0 0 135.170 0.388 10 0 ACAERN CC[C@@H]1C[C@@H]1NCc1nnn(C)n1 300391862 572159463 /nfs/dbraw/zinc/15/94/63/572159463.db2.gz VYVXHDBOGYBBQA-RQJHMYQMSA-N 0 0 181.243 0.098 10 0 ACAERN O=C1NC[C@H]2CCC[C@@H]2N1 18505368 572159540 /nfs/dbraw/zinc/15/95/40/572159540.db2.gz GYKJYGLPEWOTLS-RITPCOANSA-N 0 0 140.186 0.468 10 0 ACAERN NCc1nc2c(o1)CCC2 18491105 572159577 /nfs/dbraw/zinc/15/95/77/572159577.db2.gz KJMRIFUIHPTBEC-UHFFFAOYSA-N 0 0 138.170 0.622 10 0 ACAERN O=c1ccc2c([nH]1)COC2 18531963 572159605 /nfs/dbraw/zinc/15/96/05/572159605.db2.gz FAYAIWXQDSNFFV-UHFFFAOYSA-N 0 0 137.138 0.817 10 0 ACAERN CC(C)[C@H]([NH3+])[P@@H](=O)[O-] 35330227 572159607 /nfs/dbraw/zinc/15/96/07/572159607.db2.gz KBMNZBMTGZTXAY-SCSAIBSYSA-N 0 0 137.119 0.394 10 0 ACAERN CCC[C@@H]1C[C@H]1[NH2+]C[C@H](N)C(=O)[O-] 300389976 572159663 /nfs/dbraw/zinc/15/96/63/572159663.db2.gz SQBLZWSUBHUGGI-GJMOJQLCSA-N 0 0 186.255 0.177 10 0 ACAERN O=C1NC[C@H]2CCC[C@H]2N1 18505372 572159719 /nfs/dbraw/zinc/15/97/19/572159719.db2.gz GYKJYGLPEWOTLS-PHDIDXHHSA-N 0 0 140.186 0.468 10 0 ACAERN COC[C@H](O)Cc1ccnc(N)c1 69942108 572159798 /nfs/dbraw/zinc/15/97/98/572159798.db2.gz QLPYDHKEBKMHRU-MRVPVSSYSA-N 0 0 182.223 0.214 10 0 ACAERN C[C@@H]1CNc2nnnn2C1 18538466 572159867 /nfs/dbraw/zinc/15/98/67/572159867.db2.gz PYOZPQCFZNNYAR-SCSAIBSYSA-N 0 0 139.162 0.180 10 0 ACAERN COCC[C@H](O)Cc1ccnc(N)c1 69942104 572159902 /nfs/dbraw/zinc/15/99/02/572159902.db2.gz UXLSRUPHIAEHIH-VIFPVBQESA-N 0 0 196.250 0.604 10 0 ACAERN COC(=O)C(=C(C)O)c1ccccn1 71506241 572159945 /nfs/dbraw/zinc/15/99/45/572159945.db2.gz ZTAAMZKDMUDDHD-VIFPVBQESA-N 0 0 193.202 0.927 10 0 ACAERN Cc1ncc2c(n1)OCC2 18532313 572159951 /nfs/dbraw/zinc/15/99/51/572159951.db2.gz HYEOSDURYHZMKP-UHFFFAOYSA-N 0 0 136.154 0.720 10 0 ACAERN COC(=O)C(=C(C)O)c1cccnc1 71506244 572159964 /nfs/dbraw/zinc/15/99/64/572159964.db2.gz VAZLHXNFMCARJX-SECBINFHSA-N 0 0 193.202 0.927 10 0 ACAERN CC(C)n1ccc(C[C@H]([NH3+])C(=O)[O-])n1 82866479 572159985 /nfs/dbraw/zinc/15/99/85/572159985.db2.gz QNODNSUUCYQKND-QMMMGPOBSA-N 0 0 197.238 0.418 10 0 ACAERN C=CC(=O)NCc1cccnc1OC 37485431 572159989 /nfs/dbraw/zinc/15/99/89/572159989.db2.gz GQXYJXHOKJQCKD-UHFFFAOYSA-N 0 0 192.218 0.892 10 0 ACAERN CCC[C@@H]1C[C@@H]1[NH2+]C[C@@H](N)C(=O)[O-] 300389977 572159992 /nfs/dbraw/zinc/15/99/92/572159992.db2.gz SQBLZWSUBHUGGI-PRJMDXOYSA-N 0 0 186.255 0.177 10 0 ACAERN O=Cc1nc2c[nH]oc-2n1 18484905 572160002 /nfs/dbraw/zinc/16/00/02/572160002.db2.gz IYKSYOODQILMDA-UHFFFAOYSA-N 0 0 137.098 0.363 10 0 ACAERN CSC[C@H](O)Cc1ccnc(N)c1 69942132 572160117 /nfs/dbraw/zinc/16/01/17/572160117.db2.gz MCBIBNRGIOPJLO-MRVPVSSYSA-N 0 0 198.291 0.930 10 0 ACAERN O=C1C[C@H]2C=CC[C@H]2CN1 18545602 572160155 /nfs/dbraw/zinc/16/01/55/572160155.db2.gz NGSVMHNKHDOCRL-RQJHMYQMSA-N 0 0 137.182 0.699 10 0 ACAERN COC(=O)Cn1ccc(C2CC2)n1 82877803 572160165 /nfs/dbraw/zinc/16/01/65/572160165.db2.gz WZSNTOXZCRYGOI-UHFFFAOYSA-N 0 0 180.207 0.934 10 0 ACAERN CC[C@H](C)n1ccc(CNN)n1 82867286 572160475 /nfs/dbraw/zinc/16/04/75/572160475.db2.gz QUJCEXAKUFKLBO-ZETCQYMHSA-N 0 0 168.244 0.817 10 0 ACAERN O=C1CO[C@H]2CCO[C@H]2C1 18506580 572160206 /nfs/dbraw/zinc/16/02/06/572160206.db2.gz FSDLLFSAIBGIIQ-BQBZGAKWSA-N 0 0 142.154 0.133 10 0 ACAERN COCCC(=O)Cc1ccnc(N)c1 69942051 572160220 /nfs/dbraw/zinc/16/02/20/572160220.db2.gz YCEKFVVEPQEJAJ-UHFFFAOYSA-N 0 0 194.234 0.812 10 0 ACAERN COC(=O)C(=C(C)O)c1cccnc1 71506243 572160258 /nfs/dbraw/zinc/16/02/58/572160258.db2.gz VAZLHXNFMCARJX-VIFPVBQESA-N 0 0 193.202 0.927 10 0 ACAERN O[C@@H]1CC[C@H]2COC[C@@H]2C1 18504476 572160261 /nfs/dbraw/zinc/16/02/61/572160261.db2.gz VLYLJQYHYLLEQW-BIIVOSGPSA-N 0 0 142.198 0.794 10 0 ACAERN O=C1CO[C@@H]2OCC[C@H]2C1 18506252 572160316 /nfs/dbraw/zinc/16/03/16/572160316.db2.gz ZQTMYANFRWQHDU-FSPLSTOPSA-N 0 0 142.154 0.338 10 0 ACAERN CC[C@H](C)OC(=O)[C@H]1C[C@@H](O)CN1 82866311 572160361 /nfs/dbraw/zinc/16/03/61/572160361.db2.gz TVKOTWVKOKUZLL-XLPZGREQSA-N 0 0 187.239 0.051 10 0 ACAERN CSC[C@@H](O)Cc1ccnc(N)c1 69942133 572160494 /nfs/dbraw/zinc/16/04/94/572160494.db2.gz MCBIBNRGIOPJLO-QMMMGPOBSA-N 0 0 198.291 0.930 10 0 ACAERN O=C1CO[C@H]2OCC[C@H]2C1 18506254 572160495 /nfs/dbraw/zinc/16/04/95/572160495.db2.gz ZQTMYANFRWQHDU-CAHLUQPWSA-N 0 0 142.154 0.338 10 0 ACAERN O=C1C[C@H]2C=CC[C@@H]2CN1 18545596 572160497 /nfs/dbraw/zinc/16/04/97/572160497.db2.gz NGSVMHNKHDOCRL-RNFRBKRXSA-N 0 0 137.182 0.699 10 0 ACAERN O=C1N[C@@H]2CCC[C@H]2CO1 18505382 572160512 /nfs/dbraw/zinc/16/05/12/572160512.db2.gz WPBUYFXDPRXMRX-NTSWFWBYSA-N 0 0 141.170 0.895 10 0 ACAERN O=C1CO[C@H]2CCO[C@@H]2C1 18506576 572160515 /nfs/dbraw/zinc/16/05/15/572160515.db2.gz FSDLLFSAIBGIIQ-NKWVEPMBSA-N 0 0 142.154 0.133 10 0 ACAERN Cc1ccc(CCN=NC(N)N)cc1 71506198 572160552 /nfs/dbraw/zinc/16/05/52/572160552.db2.gz GTNCQZZNNUHRKA-UHFFFAOYSA-N 0 0 192.266 0.525 10 0 ACAERN Nc1cnc2c(c1)NCC2 18532182 572160556 /nfs/dbraw/zinc/16/05/56/572160556.db2.gz SKVLCYIADYTYLA-UHFFFAOYSA-N 0 0 135.170 0.632 10 0 ACAERN COCCCC[C@@H](O)c1cnnn1C 686326933 572160563 /nfs/dbraw/zinc/16/05/63/572160563.db2.gz UASBBSDAKNWBLA-SECBINFHSA-N 0 0 199.254 0.665 10 0 ACAERN COC[C@@H](O)Cc1ccnc(N)c1 69942109 572160564 /nfs/dbraw/zinc/16/05/64/572160564.db2.gz QLPYDHKEBKMHRU-QMMMGPOBSA-N 0 0 182.223 0.214 10 0 ACAERN Nc1cc2oncc2cn1 18544537 572160777 /nfs/dbraw/zinc/16/07/77/572160777.db2.gz JCJPGNBRZQUNDC-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN O=C1C[C@@H]2C=CC[C@H]2CN1 18545599 572160628 /nfs/dbraw/zinc/16/06/28/572160628.db2.gz NGSVMHNKHDOCRL-BQBZGAKWSA-N 0 0 137.182 0.699 10 0 ACAERN CCC[C@@H]1C[C@@H]1[NH2+]C[C@H](N)C(=O)[O-] 300389975 572160694 /nfs/dbraw/zinc/16/06/94/572160694.db2.gz SQBLZWSUBHUGGI-CSMHCCOUSA-N 0 0 186.255 0.177 10 0 ACAERN Cc1cnc2c(n1)CCN2 18532063 572160753 /nfs/dbraw/zinc/16/07/53/572160753.db2.gz MIBLBSZYPOLAEU-UHFFFAOYSA-N 0 0 135.170 0.753 10 0 ACAERN O=C1CO[C@H]2OCC[C@@H]2C1 18506250 572160763 /nfs/dbraw/zinc/16/07/63/572160763.db2.gz ZQTMYANFRWQHDU-IYSWYEEDSA-N 0 0 142.154 0.338 10 0 ACAERN CC[C@@H]1C[C@H]1[NH2+][C@H](COC)C(=O)[O-] 300390239 572160804 /nfs/dbraw/zinc/16/08/04/572160804.db2.gz TWDNRZPHDOHJQO-BWZBUEFSSA-N 0 0 187.239 0.474 10 0 ACAERN COCC(=O)Cc1ccnc(N)c1 69942053 572160870 /nfs/dbraw/zinc/16/08/70/572160870.db2.gz CJIWUBDHMMKJOC-UHFFFAOYSA-N 0 0 180.207 0.422 10 0 ACAERN Cc1ccccc1CCN=NC(N)N 71506196 572160882 /nfs/dbraw/zinc/16/08/82/572160882.db2.gz SICBCYFCGHDHPJ-UHFFFAOYSA-N 0 0 192.266 0.525 10 0 ACAERN COC[C@@H](O)CNC(=O)C1CC=CC1 82866095 572160909 /nfs/dbraw/zinc/16/09/09/572160909.db2.gz SNQUYZVFSKLBRL-VIFPVBQESA-N 0 0 199.250 0.076 10 0 ACAERN CCN1CC(N[S@](=O)C(C)C)C1 687788439 572160929 /nfs/dbraw/zinc/16/09/29/572160929.db2.gz BAMAEIILZLSHCN-GFCCVEGCSA-N 0 0 190.312 0.352 10 0 ACAERN CCN1CC(N[S@@](=O)C(C)C)C1 687788440 572160999 /nfs/dbraw/zinc/16/09/99/572160999.db2.gz BAMAEIILZLSHCN-LBPRGKRZSA-N 0 0 190.312 0.352 10 0 ACAERN O=Cc1cn2[nH]ccc2n1 18483366 572161058 /nfs/dbraw/zinc/16/10/58/572161058.db2.gz VKSFTSQTXCOCAU-UHFFFAOYSA-N 0 0 135.126 0.475 10 0 ACAERN Nc1ccc2ocnc2n1 18551836 572161133 /nfs/dbraw/zinc/16/11/33/572161133.db2.gz WMSHWLAPQNLZIR-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN CC(C)n1ccc(C[C@@H]([NH3+])C(=O)[O-])n1 82866480 572161137 /nfs/dbraw/zinc/16/11/37/572161137.db2.gz QNODNSUUCYQKND-MRVPVSSYSA-N 0 0 197.238 0.418 10 0 ACAERN CC(C)n1ccc(CNCC(N)=O)n1 82866360 572161342 /nfs/dbraw/zinc/16/13/42/572161342.db2.gz LDFRFUVCIDVMHM-UHFFFAOYSA-N 0 0 196.254 0.039 10 0 ACAERN CC[C@@H](C)n1ccc(CNN)n1 82867285 572161402 /nfs/dbraw/zinc/16/14/02/572161402.db2.gz QUJCEXAKUFKLBO-SSDOTTSWSA-N 0 0 168.244 0.817 10 0 ACAERN CC[C@H](CO)OCOC 35331564 572161468 /nfs/dbraw/zinc/16/14/68/572161468.db2.gz BRDZNQZPSPJBDE-ZCFIWIBFSA-N 0 0 134.175 0.378 10 0 ACAERN COC(=O)C(=C(C)O)c1ccccn1 71506242 572161501 /nfs/dbraw/zinc/16/15/01/572161501.db2.gz ZTAAMZKDMUDDHD-SECBINFHSA-N 0 0 193.202 0.927 10 0 ACAERN CC(C)[C@@H]([NH3+])[P@@H](=O)[O-] 35330223 572161585 /nfs/dbraw/zinc/16/15/85/572161585.db2.gz KBMNZBMTGZTXAY-BYPYZUCNSA-N 0 0 137.119 0.394 10 0 ACAERN Fc1ccc2nnnn2c1 18556086 572161623 /nfs/dbraw/zinc/16/16/23/572161623.db2.gz OKXIATRBILEQQI-UHFFFAOYSA-N 0 0 138.105 0.263 10 0 ACAERN NC(=O)C(=O)c1ccccc1F 82007131 572161833 /nfs/dbraw/zinc/16/18/33/572161833.db2.gz HFKRJCBHCGBMLB-UHFFFAOYSA-N 0 0 167.139 0.494 10 0 ACAERN COC(=O)C(=C(C)O)c1ccncc1 71506246 572161846 /nfs/dbraw/zinc/16/18/46/572161846.db2.gz VKXZVRARXUHVTA-SECBINFHSA-N 0 0 193.202 0.927 10 0 ACAERN CC[C@@H]1OCC[C@H]1C(=O)NCC(C)=O 300393011 572161849 /nfs/dbraw/zinc/16/18/49/572161849.db2.gz ZKGDDQCDQQCZOL-BDAKNGLRSA-N 0 0 199.250 0.507 10 0 ACAERN C[C@@H]1CCc2nncn2C1 18554823 572161868 /nfs/dbraw/zinc/16/18/68/572161868.db2.gz AGXLDYHQAIGFFK-ZCFIWIBFSA-N 0 0 137.186 0.860 10 0 ACAERN CSC[C@H](O)Cc1cccnc1N 69944025 572162574 /nfs/dbraw/zinc/16/25/74/572162574.db2.gz QFEWTKOPKDPTNJ-MRVPVSSYSA-N 0 0 198.291 0.930 10 0 ACAERN C[C@H]1[C@@H]2C[C@H]3[C@H](OC[C@@H]13)C2=O 18643082 572161915 /nfs/dbraw/zinc/16/19/15/572161915.db2.gz OPJUCJCUEITZNT-MNDKRXPHSA-N 0 0 152.193 0.856 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H]1C[C@@H](O)CN1 82866310 572161942 /nfs/dbraw/zinc/16/19/42/572161942.db2.gz TVKOTWVKOKUZLL-BWZBUEFSSA-N 0 0 187.239 0.051 10 0 ACAERN O=C1CCc2cncn2C1 18555163 572161986 /nfs/dbraw/zinc/16/19/86/572161986.db2.gz QJABUYIVBNGBRD-UHFFFAOYSA-N 0 0 136.154 0.398 10 0 ACAERN CC[C@H]1N=C([C@H](C)OC)NC1=O 234066563 572162069 /nfs/dbraw/zinc/16/20/69/572162069.db2.gz GPIDTOIQXUJPLB-NTSWFWBYSA-N 0 0 170.212 0.328 10 0 ACAERN C[C@H]1CCc2ncnn2C1 18554950 572162092 /nfs/dbraw/zinc/16/20/92/572162092.db2.gz ZSIPRNAMWOSTTK-LURJTMIESA-N 0 0 137.186 0.860 10 0 ACAERN CC(C)C(=O)N(CCO)C(C)C 37505140 572162114 /nfs/dbraw/zinc/16/21/14/572162114.db2.gz SQLYPUUGFHWWJX-UHFFFAOYSA-N 0 0 173.256 0.872 10 0 ACAERN CC(C)N(CCO)c1nncs1 69967780 572162147 /nfs/dbraw/zinc/16/21/47/572162147.db2.gz OWTGDDINTHCZLW-UHFFFAOYSA-N 0 0 187.268 0.745 10 0 ACAERN O[C@@H]1CCc2[nH]ccc2C1 18615699 572162241 /nfs/dbraw/zinc/16/22/41/572162241.db2.gz FQUFDFSVVOTQMU-SSDOTTSWSA-N 0 0 137.182 0.864 10 0 ACAERN COCC[C@H](O)Cc1cccnc1N 69944012 572162263 /nfs/dbraw/zinc/16/22/63/572162263.db2.gz FZFKFSVCHIZZMW-VIFPVBQESA-N 0 0 196.250 0.604 10 0 ACAERN O=C1CNc2ccoc2N1 18614319 572162274 /nfs/dbraw/zinc/16/22/74/572162274.db2.gz BSCSRLHMSQIPRT-UHFFFAOYSA-N 0 0 138.126 0.644 10 0 ACAERN O=C1NCc2n[nH]cc2N1 18560821 572162368 /nfs/dbraw/zinc/16/23/68/572162368.db2.gz GSKMIRKFYUSUTL-UHFFFAOYSA-N 0 0 138.130 0.045 10 0 ACAERN CCC(=O)N(CCO)C(C)C 37505141 572162416 /nfs/dbraw/zinc/16/24/16/572162416.db2.gz YEGMXJZHIWAAQV-UHFFFAOYSA-N 0 0 159.229 0.626 10 0 ACAERN Oc1ccn2nncc2c1 18559340 572162555 /nfs/dbraw/zinc/16/25/55/572162555.db2.gz UFOHPEVWWANFHR-UHFFFAOYSA-N 0 0 135.126 0.435 10 0 ACAERN Nc1cnc2oncc2c1 18617603 572162561 /nfs/dbraw/zinc/16/25/61/572162561.db2.gz FRFBDXALAADWLW-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN C[C@@H]1CCc2ncnn2C1 18554949 572162633 /nfs/dbraw/zinc/16/26/33/572162633.db2.gz ZSIPRNAMWOSTTK-ZCFIWIBFSA-N 0 0 137.186 0.860 10 0 ACAERN O=c1cnc2[nH]ccc2[nH]1 18617177 572162657 /nfs/dbraw/zinc/16/26/57/572162657.db2.gz CIIQMHBSGNDGCI-UHFFFAOYSA-N 0 0 135.126 0.664 10 0 ACAERN CCCc1nccn1CCC(=O)NC 69963989 572162692 /nfs/dbraw/zinc/16/26/92/572162692.db2.gz NQIGWLILHVPZIZ-UHFFFAOYSA-N 0 0 195.266 0.972 10 0 ACAERN [NH3+]Cc1[nH]nc(C2CC2)c1F 18590191 572162729 /nfs/dbraw/zinc/16/27/29/572162729.db2.gz JDKKFNODZQOJQD-UHFFFAOYSA-N 0 0 155.176 0.885 10 0 ACAERN Cn1c(C=O)nnc1C1CC1 18586355 572162980 /nfs/dbraw/zinc/16/29/80/572162980.db2.gz CBRMIJGOVNNPOP-UHFFFAOYSA-N 0 0 151.169 0.505 10 0 ACAERN C[C@@H]1C(=O)[C@@H]2CCC(=O)[C@@H]12 18637132 572163027 /nfs/dbraw/zinc/16/30/27/572163027.db2.gz QIFPPMUBCJHNAS-BFHQHQDPSA-N 0 0 138.166 0.801 10 0 ACAERN C[C@H]1CCC[C@@H](S(=O)(=O)NN)C1 407460962 572163088 /nfs/dbraw/zinc/16/30/88/572163088.db2.gz RVWFVOIBXUKOPV-NKWVEPMBSA-N 0 0 192.284 0.358 10 0 ACAERN COCCCSC[C@H]([NH3+])C(=O)[O-] 37506406 572163315 /nfs/dbraw/zinc/16/33/15/572163315.db2.gz XMHYYUGPGKJOCZ-LURJTMIESA-N 0 0 193.268 0.168 10 0 ACAERN COC[C@H](O)Cc1cccnc1N 69944014 572163328 /nfs/dbraw/zinc/16/33/28/572163328.db2.gz OLPIMHMKSPBNGB-MRVPVSSYSA-N 0 0 182.223 0.214 10 0 ACAERN CC[C@H]1N=C([C@@H](C)OC)NC1=O 234066460 572163352 /nfs/dbraw/zinc/16/33/52/572163352.db2.gz GPIDTOIQXUJPLB-PHDIDXHHSA-N 0 0 170.212 0.328 10 0 ACAERN CNC(=O)C[NH2+]Cc1cnc(C)s1 37505389 572163417 /nfs/dbraw/zinc/16/34/17/572163417.db2.gz DAEXGJJKQLNXBK-UHFFFAOYSA-N 0 0 199.279 0.287 10 0 ACAERN CCC[C@@H]1C[C@@H]1[NH2+]CC(N)=O 300392508 572163432 /nfs/dbraw/zinc/16/34/32/572163432.db2.gz WRQLJFNFHNWKHS-RQJHMYQMSA-N 0 0 156.229 0.250 10 0 ACAERN COC[C@](C)(O)Cc1cccnc1N 69943831 572163454 /nfs/dbraw/zinc/16/34/54/572163454.db2.gz CDYQICSHIPSSMI-SNVBAGLBSA-N 0 0 196.250 0.604 10 0 ACAERN C[C@@H]1CCn2ncnc2C1 18558651 572163469 /nfs/dbraw/zinc/16/34/69/572163469.db2.gz QGKQUYDDXKJUQM-ZCFIWIBFSA-N 0 0 137.186 0.860 10 0 ACAERN CN(C)c1cc2c(cc1N)CC(=O)N2 35345146 572163487 /nfs/dbraw/zinc/16/34/87/572163487.db2.gz RUSBHQFADYNLPW-UHFFFAOYSA-N 0 0 191.234 0.829 10 0 ACAERN COC[C@@](C)(O)Cc1cccnc1N 69943832 572163696 /nfs/dbraw/zinc/16/36/96/572163696.db2.gz CDYQICSHIPSSMI-JTQLQIEISA-N 0 0 196.250 0.604 10 0 ACAERN NC(=O)CCCNc1nncs1 69965951 572163746 /nfs/dbraw/zinc/16/37/46/572163746.db2.gz WPWWSOAACGFBAL-UHFFFAOYSA-N 0 0 186.240 0.216 10 0 ACAERN O=C1NCc2[nH]cnc2N1 18563626 572163820 /nfs/dbraw/zinc/16/38/20/572163820.db2.gz QWMARNOUPBIKPI-UHFFFAOYSA-N 0 0 138.130 0.058 10 0 ACAERN COC1CCC(OCC(N)=O)CC1 686229534 572163826 /nfs/dbraw/zinc/16/38/26/572163826.db2.gz LUXNBUZFLNRLGW-UHFFFAOYSA-N 0 0 187.239 0.446 10 0 ACAERN CCC[C@@H]1CCC(=O)N1CCO 37630854 572165643 /nfs/dbraw/zinc/16/56/43/572165643.db2.gz CKUKOPCREKUHJY-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN CCCc1nccn1[C@@H](C)C(N)=O 69964032 572163901 /nfs/dbraw/zinc/16/39/01/572163901.db2.gz KXDMAKIJOQVKLR-ZETCQYMHSA-N 0 0 181.239 0.882 10 0 ACAERN COCC[C@@H](O)Cc1cccnc1N 69944013 572164024 /nfs/dbraw/zinc/16/40/24/572164024.db2.gz FZFKFSVCHIZZMW-SECBINFHSA-N 0 0 196.250 0.604 10 0 ACAERN C[C@H](O)CC[NH2+]CCCC(=O)[O-] 82995916 572165914 /nfs/dbraw/zinc/16/59/14/572165914.db2.gz UVGGLIJDUOKUFJ-ZETCQYMHSA-N 0 0 175.228 0.212 10 0 ACAERN Nc1ccc2onnc2c1 18617627 572164318 /nfs/dbraw/zinc/16/43/18/572164318.db2.gz SHIWASUDJLZOKA-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN O=C1CCc2ncoc2C1 18614483 572164360 /nfs/dbraw/zinc/16/43/60/572164360.db2.gz HGZJKSPFSYOBFV-UHFFFAOYSA-N 0 0 137.138 0.732 10 0 ACAERN C[C@@H]1CCC[C@@H](S(=O)(=O)NN)C1 407461248 572164381 /nfs/dbraw/zinc/16/43/81/572164381.db2.gz RVWFVOIBXUKOPV-RNFRBKRXSA-N 0 0 192.284 0.358 10 0 ACAERN O=C1CCc2cnoc2N1 18614409 572164784 /nfs/dbraw/zinc/16/47/84/572164784.db2.gz XIIKLGZMXHTKRB-UHFFFAOYSA-N 0 0 138.126 0.559 10 0 ACAERN COCCC(=O)Cc1cccnc1N 69943982 572164454 /nfs/dbraw/zinc/16/44/54/572164454.db2.gz TYQXPBFNTIVXRH-UHFFFAOYSA-N 0 0 194.234 0.812 10 0 ACAERN CCCc1nccn1[C@H](C)C(N)=O 69964033 572164463 /nfs/dbraw/zinc/16/44/63/572164463.db2.gz KXDMAKIJOQVKLR-SSDOTTSWSA-N 0 0 181.239 0.882 10 0 ACAERN O=C1CCc2conc2N1 18554309 572164673 /nfs/dbraw/zinc/16/46/73/572164673.db2.gz ZQWVSADRLDJCKQ-UHFFFAOYSA-N 0 0 138.126 0.559 10 0 ACAERN Cc1ccn2cnnc2n1 18559946 572164794 /nfs/dbraw/zinc/16/47/94/572164794.db2.gz QGJSAJOLRQIOLX-UHFFFAOYSA-N 0 0 134.142 0.433 10 0 ACAERN O=C1N=CC2=NC=CC2=N1 18556259 572164610 /nfs/dbraw/zinc/16/46/10/572164610.db2.gz DXVAQZJPPDWTNY-UHFFFAOYSA-N 0 0 133.110 0.600 10 0 ACAERN COCC(=O)Cc1cccnc1N 69943984 572164621 /nfs/dbraw/zinc/16/46/21/572164621.db2.gz YFJZAWZPCOUFAK-UHFFFAOYSA-N 0 0 180.207 0.422 10 0 ACAERN Cn1nnnc1C(=O)CC(C)(C)C 687890805 572164624 /nfs/dbraw/zinc/16/46/24/572164624.db2.gz BFLLITGSCFJQRE-UHFFFAOYSA-N 0 0 182.227 0.829 10 0 ACAERN O=C1CCc2n[nH]cc2N1 18560817 572164657 /nfs/dbraw/zinc/16/46/57/572164657.db2.gz GGZBDQZNMRKVJO-UHFFFAOYSA-N 0 0 137.142 0.294 10 0 ACAERN Nc1ccc2cnnn2c1 18556042 572164799 /nfs/dbraw/zinc/16/47/99/572164799.db2.gz SSXHADZLQPKZAI-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1ccn2nncc2c1 18559898 572164745 /nfs/dbraw/zinc/16/47/45/572164745.db2.gz JFYJWEDLPLADGY-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN CCCc1nccn1C[C@@H](C)C(N)=O 69964012 572164756 /nfs/dbraw/zinc/16/47/56/572164756.db2.gz BVAJXPTYFHKVNY-MRVPVSSYSA-N 0 0 195.266 0.957 10 0 ACAERN C[C@@H]1OCC[C@@H]1C[NH2+]C/C=C/C(=O)[O-] 300390751 572164757 /nfs/dbraw/zinc/16/47/57/572164757.db2.gz WVOVBLUDGRFMRM-AHQHDXANSA-N 0 0 199.250 0.642 10 0 ACAERN C[C@H]1CCC[C@H](S(=O)(=O)NN)C1 407460961 572164980 /nfs/dbraw/zinc/16/49/80/572164980.db2.gz RVWFVOIBXUKOPV-BQBZGAKWSA-N 0 0 192.284 0.358 10 0 ACAERN CSC[C@@H](O)Cc1cccnc1N 69944027 572165056 /nfs/dbraw/zinc/16/50/56/572165056.db2.gz QFEWTKOPKDPTNJ-QMMMGPOBSA-N 0 0 198.291 0.930 10 0 ACAERN COC[C@@H](O)Cc1cccnc1N 69944015 572165102 /nfs/dbraw/zinc/16/51/02/572165102.db2.gz OLPIMHMKSPBNGB-QMMMGPOBSA-N 0 0 182.223 0.214 10 0 ACAERN O=C1CCCC(=O)[C@H]2C[C@H]12 18710608 572165311 /nfs/dbraw/zinc/16/53/11/572165311.db2.gz VMGBAMSYUYJDHZ-WDSKDSINSA-N 0 0 138.166 0.945 10 0 ACAERN 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/nfs/dbraw/zinc/16/58/07/572165807.db2.gz QKTUXBQRIKPAFI-QYNIQEEDSA-N 0 0 196.206 0.597 10 0 ACAERN NC(=O)NC(=O)/C=C\c1ccccc1 82033397 572165817 /nfs/dbraw/zinc/16/58/17/572165817.db2.gz JDVRHVFQVXJPIH-SREVYHEPSA-N 0 0 190.202 0.895 10 0 ACAERN CCOC[C@@H](C)N1C[C@@H](O)CC1=O 69974525 572165730 /nfs/dbraw/zinc/16/57/30/572165730.db2.gz USGKSMJEHJFVSY-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN CSCCC(=O)[C@@H]1COCCO1 69984279 572165737 /nfs/dbraw/zinc/16/57/37/572165737.db2.gz WEYPKVHCQVCSCR-QMMMGPOBSA-N 0 0 190.264 0.724 10 0 ACAERN C[C@H]1CC[C@H](C(=O)OCCO)O1 393345679 572165864 /nfs/dbraw/zinc/16/58/64/572165864.db2.gz BLHPSDZOTSFLKS-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN CCOCCCN1C[C@H](O)CC1=O 69971483 572165871 /nfs/dbraw/zinc/16/58/71/572165871.db2.gz RJOBULGZRNWJKH-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@H](O)CCNC(=O)c1cc(N)c[nH]1 82990891 572165872 /nfs/dbraw/zinc/16/58/72/572165872.db2.gz NXJOXLVBPCCILU-LURJTMIESA-N 0 0 197.238 0.098 10 0 ACAERN 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10 0 ACAERN COCCCCN1C[C@@H](O)CC1=O 69973761 572166093 /nfs/dbraw/zinc/16/60/93/572166093.db2.gz BDIZNUKQOUSTFA-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN CC[S@@](=O)NCc1ccon1 687789008 572166134 /nfs/dbraw/zinc/16/61/34/572166134.db2.gz IZYXTFUFEDXDJC-LLVKDONJSA-N 0 0 174.225 0.448 10 0 ACAERN CSCC(=O)NCCC(N)=S 69983205 572166197 /nfs/dbraw/zinc/16/61/97/572166197.db2.gz MPGMOHACWAOKCK-UHFFFAOYSA-N 0 0 192.309 0.142 10 0 ACAERN NC(=O)CCCNc1ncccn1 37652640 572166213 /nfs/dbraw/zinc/16/62/13/572166213.db2.gz KLEWOQDEFGHVER-UHFFFAOYSA-N 0 0 180.211 0.154 10 0 ACAERN Nc1occ2c1CNC2=O 18736716 572166460 /nfs/dbraw/zinc/16/64/60/572166460.db2.gz TXFHQRJRNKQDQD-UHFFFAOYSA-N 0 0 138.126 0.105 10 0 ACAERN CC[C@](C)(OC(N)=O)C(C)=O 18684680 572166558 /nfs/dbraw/zinc/16/65/58/572166558.db2.gz BBDUFONEVXTKII-ZETCQYMHSA-N 0 0 159.185 0.839 10 0 ACAERN Nc1ncnc([C@@H]2C[C@H]3CC[C@@H]2O3)n1 69976422 572166607 /nfs/dbraw/zinc/16/66/07/572166607.db2.gz JBSACGVOKXPVJP-QYNIQEEDSA-N 0 0 192.222 0.489 10 0 ACAERN CC[S@](=O)N[C@H](C)[C@@H](C)COC 687788136 572166618 /nfs/dbraw/zinc/16/66/18/572166618.db2.gz YBARKVYUZLLNQG-SXMVTHIZSA-N 0 0 193.312 0.931 10 0 ACAERN CC[C@](C)(NC(C)=O)C(C)=O 18684310 572166654 /nfs/dbraw/zinc/16/66/54/572166654.db2.gz HHWGDPXIEWSVOM-QMMMGPOBSA-N 0 0 157.213 0.880 10 0 ACAERN Cc1oncc1C(=O)NCC[C@@H](C)O 82994828 572167542 /nfs/dbraw/zinc/16/75/42/572167542.db2.gz LWWLNYHEYFSPLM-ZCFIWIBFSA-N 0 0 198.222 0.484 10 0 ACAERN COC(=O)CN(C)c1nncs1 69968018 572166695 /nfs/dbraw/zinc/16/66/95/572166695.db2.gz IPDVNBGNXMKGNW-UHFFFAOYSA-N 0 0 187.224 0.147 10 0 ACAERN COC[C@@H](C)CN[S@@](=O)C(C)C 687789211 572166769 /nfs/dbraw/zinc/16/67/69/572166769.db2.gz SYDZTDGCEGMRQZ-UFBFGSQYSA-N 0 0 193.312 0.931 10 0 ACAERN CSCCC(=O)CS(C)(=O)=O 69984199 572166815 /nfs/dbraw/zinc/16/68/15/572166815.db2.gz AXSCCJLAXCBJOC-UHFFFAOYSA-N 0 0 196.293 0.353 10 0 ACAERN O=c1ccnc([C@@H]2C[C@H]3CC[C@@H]2O3)[nH]1 69975302 572166834 /nfs/dbraw/zinc/16/68/34/572166834.db2.gz 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/nfs/dbraw/zinc/16/70/73/572167073.db2.gz JBSACGVOKXPVJP-VQVTYTSYSA-N 0 0 192.222 0.489 10 0 ACAERN C[C@@H](O)CC[NH2+][C@H](C)CCC(=O)[O-] 82994170 572167102 /nfs/dbraw/zinc/16/71/02/572167102.db2.gz ABOUCHNPLZLUTJ-HTQZYQBOSA-N 0 0 189.255 0.600 10 0 ACAERN CC[S@@](=O)N[C@@H]1CCOC1 687788508 572167104 /nfs/dbraw/zinc/16/71/04/572167104.db2.gz FCIDCADPZXPIAQ-LHLIQPBNSA-N 0 0 163.242 0.049 10 0 ACAERN CC[S@@](=O)N[C@@H]1CCSC1 687788494 572167124 /nfs/dbraw/zinc/16/71/24/572167124.db2.gz DVNFTXPRVWABMF-LHLIQPBNSA-N 0 0 179.310 0.765 10 0 ACAERN CCCCCCN1CC(=O)NC(=O)C1 70020483 572167139 /nfs/dbraw/zinc/16/71/39/572167139.db2.gz MJRBORFXJQYVEC-UHFFFAOYSA-N 0 0 198.266 0.525 10 0 ACAERN CCCOCCC(=O)NCC 70024284 572167145 /nfs/dbraw/zinc/16/71/45/572167145.db2.gz TWAWCBUVOBQTHH-UHFFFAOYSA-N 0 0 159.229 0.939 10 0 ACAERN C[C@H]1NCc2c(N)noc21 18738589 572167240 /nfs/dbraw/zinc/16/72/40/572167240.db2.gz COKRFHVFWPHVAP-GSVOUGTGSA-N 0 0 139.158 0.421 10 0 ACAERN C[C@H](O)CC[NH2+][C@@H](C)CCC(=O)[O-] 82994172 572167246 /nfs/dbraw/zinc/16/72/46/572167246.db2.gz ABOUCHNPLZLUTJ-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@@H](O)CC[NH2+]CCCC(=O)[O-] 82995918 572167663 /nfs/dbraw/zinc/16/76/63/572167663.db2.gz UVGGLIJDUOKUFJ-SSDOTTSWSA-N 0 0 175.228 0.212 10 0 ACAERN OCc1c[nH]c([C@H]2C[C@H]3CC[C@@H]2O3)n1 69976353 572167265 /nfs/dbraw/zinc/16/72/65/572167265.db2.gz WTDMWLWSVPARJN-VGMNWLOBSA-N 0 0 194.234 0.937 10 0 ACAERN O=C1CC[C@@H]2[C@H](O)CC[C@@H]12 18716612 572167324 /nfs/dbraw/zinc/16/73/24/572167324.db2.gz IBYJCKZQUSJXOW-DSYKOEDSSA-N 0 0 140.182 0.736 10 0 ACAERN CC(C)([NH3+])/C=C\C(=O)[O-] 82077369 572167366 /nfs/dbraw/zinc/16/73/66/572167366.db2.gz JBINZFHOPQTFGS-ARJAWSKDSA-N 0 0 129.159 0.365 10 0 ACAERN CCC(CC)C(=O)N1CCN(N)CC1 71507910 572167388 /nfs/dbraw/zinc/16/73/88/572167388.db2.gz LVFZSZFZHCVVAK-UHFFFAOYSA-N 0 0 199.298 0.441 10 0 ACAERN CCOC[C@H](C)N1C[C@H](O)CC1=O 69974523 572167390 /nfs/dbraw/zinc/16/73/90/572167390.db2.gz USGKSMJEHJFVSY-JGVFFNPUSA-N 0 0 187.239 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/nfs/dbraw/zinc/16/75/69/572167569.db2.gz KYYLFGNDTXSBAH-ZETCQYMHSA-N 0 0 185.223 0.466 10 0 ACAERN Nc1nc([C@H]2C[C@H]3CC[C@@H]2O3)no1 69976113 572167579 /nfs/dbraw/zinc/16/75/79/572167579.db2.gz HJQNZNJQQPGALJ-SRQIZXRXSA-N 0 0 181.195 0.687 10 0 ACAERN CSCC(=O)N(C)CC(N)=S 69983075 572167596 /nfs/dbraw/zinc/16/75/96/572167596.db2.gz BZEPQICYRXIJCX-UHFFFAOYSA-N 0 0 192.309 0.094 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)OCCO)O1 393345680 572167603 /nfs/dbraw/zinc/16/76/03/572167603.db2.gz BLHPSDZOTSFLKS-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN Cc1oncc1C(=O)NCC[C@H](C)O 82994830 572167614 /nfs/dbraw/zinc/16/76/14/572167614.db2.gz LWWLNYHEYFSPLM-LURJTMIESA-N 0 0 198.222 0.484 10 0 ACAERN CCCn1nncc1NC[C@@H](O)CC 300959375 572167685 /nfs/dbraw/zinc/16/76/85/572167685.db2.gz PHAAZNBTEDGEDM-QMMMGPOBSA-N 0 0 198.270 0.871 10 0 ACAERN CCONCCN1CCCC1=O 393345555 572167693 /nfs/dbraw/zinc/16/76/93/572167693.db2.gz ABPTUDNMDMECJQ-UHFFFAOYSA-N 0 0 172.228 0.150 10 0 ACAERN CC(C)OCC[C@@H]1CCC(=O)NC1=O 69974957 572167697 /nfs/dbraw/zinc/16/76/97/572167697.db2.gz PTVCHRJYEFADKZ-QMMMGPOBSA-N 0 0 199.250 0.854 10 0 ACAERN COCCCCN1C[C@H](O)CC1=O 69973758 572167705 /nfs/dbraw/zinc/16/77/05/572167705.db2.gz BDIZNUKQOUSTFA-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN CC[S@](=O)N[C@@H](C)[C@H](C)COC 687788134 572167721 /nfs/dbraw/zinc/16/77/21/572167721.db2.gz YBARKVYUZLLNQG-LWINAJNOSA-N 0 0 193.312 0.931 10 0 ACAERN NC(=S)NCCCNc1cc[nH]n1 82014057 572167769 /nfs/dbraw/zinc/16/77/69/572167769.db2.gz ZJXWZJDGMQKDJC-UHFFFAOYSA-N 0 0 199.283 0.045 10 0 ACAERN CC[S@](=O)N[C@H]1CCOC1 687788510 572167798 /nfs/dbraw/zinc/16/77/98/572167798.db2.gz FCIDCADPZXPIAQ-WKEGUHRASA-N 0 0 163.242 0.049 10 0 ACAERN O=c1ccnc([C@H]2C[C@H]3CC[C@@H]2O3)[nH]1 69975303 572167851 /nfs/dbraw/zinc/16/78/51/572167851.db2.gz YPDKVZARMSJBLL-CSMHCCOUSA-N 0 0 192.218 0.805 10 0 ACAERN CC[S@](=O)NCc1ccon1 687789009 572167862 /nfs/dbraw/zinc/16/78/62/572167862.db2.gz IZYXTFUFEDXDJC-NSHDSACASA-N 0 0 174.225 0.448 10 0 ACAERN CC[S@@](=O)N[C@H]1CCSC1 687788495 572167883 /nfs/dbraw/zinc/16/78/83/572167883.db2.gz DVNFTXPRVWABMF-QUBYGPBYSA-N 0 0 179.310 0.765 10 0 ACAERN Cc1nonc1CNCC[C@@H](C)O 82995542 572168017 /nfs/dbraw/zinc/16/80/17/572168017.db2.gz FWZSTFJCXIYAAG-ZCFIWIBFSA-N 0 0 185.227 0.239 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]CC[C@@H](C)O 82994168 572168093 /nfs/dbraw/zinc/16/80/93/572168093.db2.gz ABOUCHNPLZLUTJ-JGVFFNPUSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@H](O)CC[NH2+][C@H](C)CCC(=O)[O-] 82994174 572168098 /nfs/dbraw/zinc/16/80/98/572168098.db2.gz ABOUCHNPLZLUTJ-SFYZADRCSA-N 0 0 189.255 0.600 10 0 ACAERN CC(C)[S@](=O)Nc1nncn1C 687788720 572168146 /nfs/dbraw/zinc/16/81/46/572168146.db2.gz ODVRJFHPPWNWOP-LBPRGKRZSA-N 0 0 188.256 0.299 10 0 ACAERN CC[NH2+][C@](C)(C(=O)[O-])c1cnccn1 70026058 572168202 /nfs/dbraw/zinc/16/82/02/572168202.db2.gz KIIQFGKQXSFWJX-VIFPVBQESA-N 0 0 195.222 0.386 10 0 ACAERN CC[S@@](=O)Nc1nnns1 687788742 572168244 /nfs/dbraw/zinc/16/82/44/572168244.db2.gz 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/nfs/dbraw/zinc/16/84/08/572168408.db2.gz QBMSXDDNYQYHMW-JTQLQIEISA-N 0 0 171.212 0.867 10 0 ACAERN NC(=O)CCCNc1ccc(N)nc1 37658502 572168506 /nfs/dbraw/zinc/16/85/06/572168506.db2.gz VYMKCBTVYFMHMA-UHFFFAOYSA-N 0 0 194.238 0.341 10 0 ACAERN Nc1c(O)ccc(O)c1N 78095123 572168515 /nfs/dbraw/zinc/16/85/15/572168515.db2.gz ZTPXVDBULCQGDA-UHFFFAOYSA-N 0 0 140.142 0.262 10 0 ACAERN CC[C@H](CO)NS(=O)(=O)C(C)C 37657644 572168550 /nfs/dbraw/zinc/16/85/50/572168550.db2.gz QXVUIDNWZIOLFV-SSDOTTSWSA-N 0 0 195.284 0.085 10 0 ACAERN CC[C@H]([NH2+]CC[C@H](C)O)C(=O)[O-] 82996144 572168583 /nfs/dbraw/zinc/16/85/83/572168583.db2.gz DAEUEWGXVVDKJL-BQBZGAKWSA-N 0 0 175.228 0.210 10 0 ACAERN CC[S@@](=O)N[C@H](C)COC 687788630 572168617 /nfs/dbraw/zinc/16/86/17/572168617.db2.gz JRTOCBREDVFENU-LHLIQPBNSA-N 0 0 165.258 0.295 10 0 ACAERN CNCc1noc(CCSC)n1 70004918 572168619 /nfs/dbraw/zinc/16/86/19/572168619.db2.gz SEGPYRHCVYXQQI-UHFFFAOYSA-N 0 0 187.268 0.695 10 0 ACAERN CC(C)[S@](=O)N1CC(N(C)C)C1 687788724 572168627 /nfs/dbraw/zinc/16/86/27/572168627.db2.gz OJLPOHKLXJUJTK-LBPRGKRZSA-N 0 0 190.312 0.304 10 0 ACAERN CN[C@@](C)(C(=O)OC)c1cnccn1 70026106 572168674 /nfs/dbraw/zinc/16/86/74/572168674.db2.gz WEJUJBRIZDORSA-SECBINFHSA-N 0 0 195.222 0.084 10 0 ACAERN CO[C@H](C)[C@H](C)N[C@H](C)c1nc[nH]n1 300396677 572168684 /nfs/dbraw/zinc/16/86/84/572168684.db2.gz LNQUFNILOQFWPB-XLPZGREQSA-N 0 0 198.270 0.879 10 0 ACAERN CNCc1nnc(CCSC)o1 70005490 572168710 /nfs/dbraw/zinc/16/87/10/572168710.db2.gz ROILFVIJYVOTRD-UHFFFAOYSA-N 0 0 187.268 0.695 10 0 ACAERN NC(=O)CCCNc1ncccc1N 37658467 572168773 /nfs/dbraw/zinc/16/87/73/572168773.db2.gz ZHKPGJJBPHQVGM-UHFFFAOYSA-N 0 0 194.238 0.341 10 0 ACAERN CCCCCC(=O)[C@H]([NH3+])CC(=O)[O-] 82183102 572168900 /nfs/dbraw/zinc/16/89/00/572168900.db2.gz AWGBUZUCLJMVFY-SSDOTTSWSA-N 0 0 187.239 0.938 10 0 ACAERN CC(C)S(=O)(=O)NC(C)(C)CO 37657645 572168831 /nfs/dbraw/zinc/16/88/31/572168831.db2.gz USSGYCXRZYDSQD-UHFFFAOYSA-N 0 0 195.284 0.085 10 0 ACAERN CCOC(=O)[C@@H](C)NCC[C@H](C)O 82996656 572168836 /nfs/dbraw/zinc/16/88/36/572168836.db2.gz IETRYAPECDSRCJ-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN CC[S@](=O)N[C@H](C)COC 687788629 572168890 /nfs/dbraw/zinc/16/88/90/572168890.db2.gz JRTOCBREDVFENU-LDWIPMOCSA-N 0 0 165.258 0.295 10 0 ACAERN CC[S@@](=O)N[C@@H](C)COC 687788631 572168893 /nfs/dbraw/zinc/16/88/93/572168893.db2.gz JRTOCBREDVFENU-QUBYGPBYSA-N 0 0 165.258 0.295 10 0 ACAERN C[C@H]1C(=O)CC[C@H]1[S@](C)=O 83003046 572168896 /nfs/dbraw/zinc/16/88/96/572168896.db2.gz OWXNEOQJYVHAMR-WVBSTYLSSA-N 0 0 160.238 0.733 10 0 ACAERN CC[C@@H]([NH2+]CC[C@H](C)O)C(=O)[O-] 82996147 572168913 /nfs/dbraw/zinc/16/89/13/572168913.db2.gz DAEUEWGXVVDKJL-NKWVEPMBSA-N 0 0 175.228 0.210 10 0 ACAERN CC(C)S(=O)(=O)NCC[C@@H](C)O 82996877 572168925 /nfs/dbraw/zinc/16/89/25/572168925.db2.gz KUNWZEZCDOQEJF-SSDOTTSWSA-N 0 0 195.284 0.085 10 0 ACAERN C[C@H](O)CC[NH2+]C[C@H](C)C(=O)[O-] 82996942 572168931 /nfs/dbraw/zinc/16/89/31/572168931.db2.gz 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/nfs/dbraw/zinc/16/90/98/572169098.db2.gz DPQQCYXQZUGEDD-VIFPVBQESA-N 0 0 192.255 0.437 10 0 ACAERN COC(=O)CN[C@H](C)c1cnccn1 70024408 572169174 /nfs/dbraw/zinc/16/91/74/572169174.db2.gz CJUCMLRPWMBGKJ-SSDOTTSWSA-N 0 0 195.222 0.300 10 0 ACAERN CSCCc1nnc([C@H](C)N)o1 70005470 572170079 /nfs/dbraw/zinc/17/00/79/572170079.db2.gz VOXITGRCUGZLIE-YFKPBYRVSA-N 0 0 187.268 0.995 10 0 ACAERN CC[C@H](CCO)Nc1cnnn1C 300960145 572169237 /nfs/dbraw/zinc/16/92/37/572169237.db2.gz PJIVVVVSHZZWOX-SSDOTTSWSA-N 0 0 184.243 0.388 10 0 ACAERN CCOC(=O)[C@@H](C)NCC[C@@H](C)O 82996652 572169277 /nfs/dbraw/zinc/16/92/77/572169277.db2.gz IETRYAPECDSRCJ-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@@H](CCO)Nc1cnnn1C 300960147 572169286 /nfs/dbraw/zinc/16/92/86/572169286.db2.gz PJIVVVVSHZZWOX-ZETCQYMHSA-N 0 0 184.243 0.388 10 0 ACAERN CC[S@@](=O)N(C)CC(F)F 687788750 572169289 /nfs/dbraw/zinc/16/92/89/572169289.db2.gz QBMSXDDNYQYHMW-SNVBAGLBSA-N 0 0 171.212 0.867 10 0 ACAERN NC(=O)CCCNc1nccs1 37660619 572169388 /nfs/dbraw/zinc/16/93/88/572169388.db2.gz GTONEMPPZOMXSI-UHFFFAOYSA-N 0 0 185.252 0.821 10 0 ACAERN CC[C@@H]([NH2+]CC[C@@H](C)O)C(=O)[O-] 82996142 572169497 /nfs/dbraw/zinc/16/94/97/572169497.db2.gz DAEUEWGXVVDKJL-RNFRBKRXSA-N 0 0 175.228 0.210 10 0 ACAERN C[C@@H](O)CCNCC(F)(F)F 82996471 572169533 /nfs/dbraw/zinc/16/95/33/572169533.db2.gz XKSQCDHDRTWVDI-RXMQYKEDSA-N 0 0 171.162 0.909 10 0 ACAERN COC(=O)CN[C@@H](C)c1nccn1C 70007232 572169584 /nfs/dbraw/zinc/16/95/84/572169584.db2.gz GOLHLIQBJVKYPM-ZETCQYMHSA-N 0 0 197.238 0.244 10 0 ACAERN CC[S@@](=O)N(C)CCSC 687788726 572169610 /nfs/dbraw/zinc/16/96/10/572169610.db2.gz OKCXJOZPTMETDK-SNVBAGLBSA-N 0 0 181.326 0.965 10 0 ACAERN NC(=O)CCCNc1cnccn1 37660610 572169611 /nfs/dbraw/zinc/16/96/11/572169611.db2.gz KRODSCWQVWISNK-UHFFFAOYSA-N 0 0 180.211 0.154 10 0 ACAERN C[C@@H](CN/C=C/C(=O)[O-])[NH+](C)C 235158870 572169616 /nfs/dbraw/zinc/16/96/16/572169616.db2.gz CULQBWJGGITFSA-KPJROHGDSA-N 0 0 172.228 0.124 10 0 ACAERN CC[S@@](=O)N(C)CCOC 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/nfs/dbraw/zinc/17/04/45/572170445.db2.gz FKVRTSXDGKCFKG-ICWBMWKASA-N 0 0 125.171 0.994 10 0 ACAERN C[C@H](O)CC[NH2+]C[C@@H](C)C(=O)[O-] 82996939 572170485 /nfs/dbraw/zinc/17/04/85/572170485.db2.gz RLQWXMYHLWJCPK-RQJHMYQMSA-N 0 0 175.228 0.068 10 0 ACAERN OC/C=C/[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CO 393346038 572170516 /nfs/dbraw/zinc/17/05/16/572170516.db2.gz CKBJNOVLUJFDGE-CEBBJJMISA-N 0 0 168.236 0.799 10 0 ACAERN CO[C@@H]1[C@H](O)C[C@H]1OCCC1CC1 300398240 572170524 /nfs/dbraw/zinc/17/05/24/572170524.db2.gz IHYKGLCFTYBCRJ-OPRDCNLKSA-N 0 0 186.251 0.951 10 0 ACAERN C[C@@H](CN/C=C/C(=O)[O-])[NH+]1CCCC1 235158924 572172074 /nfs/dbraw/zinc/17/20/74/572172074.db2.gz BWWLEVTXTYPPKC-MOVJSRMASA-N 0 0 198.266 0.659 10 0 ACAERN CC(C)[S@@](=O)N1CC(N(C)C)C1 687788723 572170527 /nfs/dbraw/zinc/17/05/27/572170527.db2.gz OJLPOHKLXJUJTK-GFCCVEGCSA-N 0 0 190.312 0.304 10 0 ACAERN NC(=O)CCCNc1cccc(N)c1 37658474 572170541 /nfs/dbraw/zinc/17/05/41/572170541.db2.gz BFQOPPPYOSEKDW-UHFFFAOYSA-N 0 0 193.250 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/nfs/dbraw/zinc/17/07/17/572170717.db2.gz YPJOKAFDHDIABP-JTQLQIEISA-N 0 0 165.258 0.248 10 0 ACAERN CN[C@](C)(C(=O)OC)c1cnccn1 70026108 572170720 /nfs/dbraw/zinc/17/07/20/572170720.db2.gz WEJUJBRIZDORSA-VIFPVBQESA-N 0 0 195.222 0.084 10 0 ACAERN CC(C)S(=O)(=O)NCC[C@H](C)O 82996879 572170738 /nfs/dbraw/zinc/17/07/38/572170738.db2.gz KUNWZEZCDOQEJF-ZETCQYMHSA-N 0 0 195.284 0.085 10 0 ACAERN CC[S@](=O)Nc1nnns1 687788741 572170745 /nfs/dbraw/zinc/17/07/45/572170745.db2.gz PXXCEVSHCCRIBR-JTQLQIEISA-N 0 0 178.242 0.029 10 0 ACAERN C[C@@H](O)CCNCc1ncccn1 82996422 572170761 /nfs/dbraw/zinc/17/07/61/572170761.db2.gz GTQHEFFNFUUVMJ-MRVPVSSYSA-N 0 0 181.239 0.337 10 0 ACAERN COCCOCCc1cccnc1N 70030306 572170763 /nfs/dbraw/zinc/17/07/63/572170763.db2.gz GBZGSNWCRXVYAL-UHFFFAOYSA-N 0 0 196.250 0.869 10 0 ACAERN OC/C=C\[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CO 393346041 572170765 /nfs/dbraw/zinc/17/07/65/572170765.db2.gz CKBJNOVLUJFDGE-XIGAOKHPSA-N 0 0 168.236 0.799 10 0 ACAERN NC(=O)CCCNc1ccccn1 37660632 572170801 /nfs/dbraw/zinc/17/08/01/572170801.db2.gz MFALHULBUGFUFF-UHFFFAOYSA-N 0 0 179.223 0.759 10 0 ACAERN C/C=C/CN1CC(=O)N[C@H](CC)C1=O 234069057 572170956 /nfs/dbraw/zinc/17/09/56/572170956.db2.gz PFKZYCQNFVYAOF-RYEJSQLPSA-N 0 0 196.250 0.300 10 0 ACAERN O=C([O-])C[NH2+]C[C@H]1CCCC[C@H]1O 83014431 572170964 /nfs/dbraw/zinc/17/09/64/572170964.db2.gz TWWGQQSQWGJQMH-HTQZYQBOSA-N 0 0 187.239 0.212 10 0 ACAERN CCN[C@]1(C(=O)OC)CCCOC1 70015983 572170996 /nfs/dbraw/zinc/17/09/96/572170996.db2.gz MLPGCEPIWPGACU-SECBINFHSA-N 0 0 187.239 0.318 10 0 ACAERN CCOC(=O)CNCc1cnoc1 37676429 572170999 /nfs/dbraw/zinc/17/09/99/572170999.db2.gz VNKFWQKJJFRWOI-UHFFFAOYSA-N 0 0 184.195 0.327 10 0 ACAERN CC(C)OC(=O)CNCC[C@H](C)O 83007077 572171002 /nfs/dbraw/zinc/17/10/02/572171002.db2.gz PVIWKBKZSRSKKY-QMMMGPOBSA-N 0 0 189.255 0.299 10 0 ACAERN CCOCCCCCS(N)(=O)=O 70048603 572171006 /nfs/dbraw/zinc/17/10/06/572171006.db2.gz SRKIQJLCTBHQQF-UHFFFAOYSA-N 0 0 195.284 0.482 10 0 ACAERN COC(=O)N[C@H](CCO)CSC 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687789454 572171403 /nfs/dbraw/zinc/17/14/03/572171403.db2.gz RMNUNTUKGCHYCL-NSHDSACASA-N 0 0 171.225 0.572 10 0 ACAERN O=C1CCC[C@H]([C@H]2CO2)N1 18881451 572171414 /nfs/dbraw/zinc/17/14/14/572171414.db2.gz YAWSATUWIAOUGR-PHDIDXHHSA-N 0 0 141.170 0.054 10 0 ACAERN Cn1cc(N)c(OCCCCCO)n1 300960179 572171425 /nfs/dbraw/zinc/17/14/25/572171425.db2.gz VHXIZPQGSBDMCW-UHFFFAOYSA-N 0 0 199.254 0.544 10 0 ACAERN CC[S@@](=O)NCc1ccno1 687789066 572171456 /nfs/dbraw/zinc/17/14/56/572171456.db2.gz NBXKWYASHAIWPZ-LLVKDONJSA-N 0 0 174.225 0.448 10 0 ACAERN O=C([O-])[C@]1([NH2+]CC2CC2)CCCOC1 70016155 572171556 /nfs/dbraw/zinc/17/15/56/572171556.db2.gz RDQDJRJUNRDMBI-JTQLQIEISA-N 0 0 199.250 0.620 10 0 ACAERN CC[S@@](=O)NCCc1ccncc1 687789397 572171576 /nfs/dbraw/zinc/17/15/76/572171576.db2.gz LFSLFHJEFZDRFI-CYBMUJFWSA-N 0 0 198.291 0.897 10 0 ACAERN COC(=O)/C=C\c1ccncn1 393346429 572171590 /nfs/dbraw/zinc/17/15/90/572171590.db2.gz DSAVWUYERUBOJM-IHWYPQMZSA-N 0 0 164.164 0.663 10 0 ACAERN CC(C)COCCC(=O)N1CC1 393346443 572171604 /nfs/dbraw/zinc/17/16/04/572171604.db2.gz DUBZSQVVIRXMAI-UHFFFAOYSA-N 0 0 171.240 0.891 10 0 ACAERN CCCn1nncc1N[C@@H](C)CO 300960196 572172077 /nfs/dbraw/zinc/17/20/77/572172077.db2.gz PJWBSQIZASOLSK-ZETCQYMHSA-N 0 0 184.243 0.481 10 0 ACAERN CNC(=S)NCCOC(C)(C)C 393346509 572171784 /nfs/dbraw/zinc/17/17/84/572171784.db2.gz DAXIHVPDWNXSGR-UHFFFAOYSA-N 0 0 190.312 0.895 10 0 ACAERN CC(C)OC(=O)CNCC[C@@H](C)O 83007074 572171865 /nfs/dbraw/zinc/17/18/65/572171865.db2.gz PVIWKBKZSRSKKY-MRVPVSSYSA-N 0 0 189.255 0.299 10 0 ACAERN CCCCNC(=O)NCC(C)=O 83021761 572171894 /nfs/dbraw/zinc/17/18/94/572171894.db2.gz PSKIZDZCWQNMLK-UHFFFAOYSA-N 0 0 172.228 0.675 10 0 ACAERN O=C([O-])C[NH2+]C[C@@H]1CCCC[C@H]1O 83014427 572171990 /nfs/dbraw/zinc/17/19/90/572171990.db2.gz TWWGQQSQWGJQMH-JGVFFNPUSA-N 0 0 187.239 0.212 10 0 ACAERN C[C@@]1([NH2+]C/C=C\C(=O)[O-])CCOC1 393346949 572171994 /nfs/dbraw/zinc/17/19/94/572171994.db2.gz IAFOLDWSJZFARO-PKRMOACSSA-N 0 0 185.223 0.396 10 0 ACAERN CCCOCCCS(N)(=O)=O 70048929 572172038 /nfs/dbraw/zinc/17/20/38/572172038.db2.gz ARFOTTWLLMJSIE-UHFFFAOYSA-N 0 0 181.257 0.092 10 0 ACAERN O=C([O-])C[NH2+]C[C@@H]1CCCC[C@@H]1O 83014424 572172042 /nfs/dbraw/zinc/17/20/42/572172042.db2.gz TWWGQQSQWGJQMH-YUMQZZPRSA-N 0 0 187.239 0.212 10 0 ACAERN O=C1CCC[C@H]([C@@H]2CO2)N1 18881445 572172211 /nfs/dbraw/zinc/17/22/11/572172211.db2.gz YAWSATUWIAOUGR-RITPCOANSA-N 0 0 141.170 0.054 10 0 ACAERN FCCCc1c[nH]nn1 82190694 572172221 /nfs/dbraw/zinc/17/22/21/572172221.db2.gz HCRWZNDYAWMQBP-UHFFFAOYSA-N 0 0 129.138 0.707 10 0 ACAERN CC(CO)(CO)Cc1cnns1 393346838 572172318 /nfs/dbraw/zinc/17/23/18/572172318.db2.gz GTYINWAXUGUFGQ-UHFFFAOYSA-N 0 0 188.252 0.072 10 0 ACAERN CCC[NH2+][C@@]1(C(=O)[O-])CCCOC1 70015954 572172322 /nfs/dbraw/zinc/17/23/22/572172322.db2.gz DVVQWGWEHKYPML-VIFPVBQESA-N 0 0 187.239 0.620 10 0 ACAERN COC(=O)[C@]1(NC2CC2)CCCOC1 70016026 572172502 /nfs/dbraw/zinc/17/25/02/572172502.db2.gz RDVQTRZKZFRFLC-JTQLQIEISA-N 0 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/nfs/dbraw/zinc/17/29/09/572172909.db2.gz VJVQWDKWVLRRRV-UHFFFAOYSA-N 0 0 195.284 0.480 10 0 ACAERN CCOC(=O)[C@@]1(NC)CCCOC1 70016007 572172934 /nfs/dbraw/zinc/17/29/34/572172934.db2.gz QNOJVIRBQQJUGA-SECBINFHSA-N 0 0 187.239 0.318 10 0 ACAERN CO[C@@H]1[C@@H]2C=C[C@H]1[C@H](O)C2 18869978 572172958 /nfs/dbraw/zinc/17/29/58/572172958.db2.gz ZZYCUPVNCRFCSL-ULAWRXDQSA-N 0 0 140.182 0.568 10 0 ACAERN CC[S@@](=O)Nc1cccnn1 687789379 572173281 /nfs/dbraw/zinc/17/32/81/572173281.db2.gz KBQXDXSLHPJCHU-LLVKDONJSA-N 0 0 171.225 0.572 10 0 ACAERN O=C1CCC[C@@H]([C@H]2CO2)N1 18881448 572173017 /nfs/dbraw/zinc/17/30/17/572173017.db2.gz YAWSATUWIAOUGR-NTSWFWBYSA-N 0 0 141.170 0.054 10 0 ACAERN Cc1cccc(=O)n1CCCCO 37670328 572173248 /nfs/dbraw/zinc/17/32/48/572173248.db2.gz AMVDFHRBNWFLID-UHFFFAOYSA-N 0 0 181.235 0.929 10 0 ACAERN CC[S@](=O)NCc1ccno1 687789067 572173059 /nfs/dbraw/zinc/17/30/59/572173059.db2.gz NBXKWYASHAIWPZ-NSHDSACASA-N 0 0 174.225 0.448 10 0 ACAERN CC[S@@](=O)Nc1cnccn1 687789453 572173067 /nfs/dbraw/zinc/17/30/67/572173067.db2.gz RMNUNTUKGCHYCL-LLVKDONJSA-N 0 0 171.225 0.572 10 0 ACAERN COC(=O)[C@@]1(NC2CC2)CCCOC1 70016028 572173105 /nfs/dbraw/zinc/17/31/05/572173105.db2.gz RDVQTRZKZFRFLC-SNVBAGLBSA-N 0 0 199.250 0.461 10 0 ACAERN CC[S@](=O)Nc1cccnn1 687789380 572173156 /nfs/dbraw/zinc/17/31/56/572173156.db2.gz KBQXDXSLHPJCHU-NSHDSACASA-N 0 0 171.225 0.572 10 0 ACAERN CS[C@@H]1CCC[C@@H]1[NH2+]CC(=O)[O-] 235161161 572173205 /nfs/dbraw/zinc/17/32/05/572173205.db2.gz JJJVIZINPNWPEM-NKWVEPMBSA-N 0 0 189.280 0.945 10 0 ACAERN O=C1CCC[C@@H]([C@@H]2CO2)N1 18881442 572173452 /nfs/dbraw/zinc/17/34/52/572173452.db2.gz YAWSATUWIAOUGR-WDSKDSINSA-N 0 0 141.170 0.054 10 0 ACAERN CCOC(=O)/C=C/CN1CCC1 393346802 572173537 /nfs/dbraw/zinc/17/35/37/572173537.db2.gz GLNGOHDPMGBJSF-HWKANZROSA-N 0 0 169.224 0.811 10 0 ACAERN CC[S@@](=O)NCCc1ccccn1 687789394 572173543 /nfs/dbraw/zinc/17/35/43/572173543.db2.gz LBZGOXFXRJNTRA-CYBMUJFWSA-N 0 0 198.291 0.897 10 0 ACAERN CC(C)OCCCCS(N)(=O)=O 70048690 572173568 /nfs/dbraw/zinc/17/35/68/572173568.db2.gz ZFLHIHKGHQHJLG-UHFFFAOYSA-N 0 0 195.284 0.480 10 0 ACAERN CC[S@](=O)NCCc1ccccn1 687789396 572173593 /nfs/dbraw/zinc/17/35/93/572173593.db2.gz LBZGOXFXRJNTRA-ZDUSSCGKSA-N 0 0 198.291 0.897 10 0 ACAERN CCCn1nncc1N[C@H](C)CO 300960194 572173595 /nfs/dbraw/zinc/17/35/95/572173595.db2.gz PJWBSQIZASOLSK-SSDOTTSWSA-N 0 0 184.243 0.481 10 0 ACAERN CC[S@@](=O)Nc1nnc(C)o1 687788968 572173618 /nfs/dbraw/zinc/17/36/18/572173618.db2.gz DNRIEHHAALICGV-LLVKDONJSA-N 0 0 175.213 0.474 10 0 ACAERN COC[C@H](C)CN[S@](=O)C(C)C 687789205 572173655 /nfs/dbraw/zinc/17/36/55/572173655.db2.gz SYDZTDGCEGMRQZ-PRHODGIISA-N 0 0 193.312 0.931 10 0 ACAERN C=CC(=O)N1CCO[C@H]2CCC[C@H]21 43426554 572173807 /nfs/dbraw/zinc/17/38/07/572173807.db2.gz VJABIVXHZWAFKI-BDAKNGLRSA-N 0 0 181.235 0.952 10 0 ACAERN C=CC(=O)N1CCO[C@@H]2CCC[C@H]21 43426555 572173856 /nfs/dbraw/zinc/17/38/56/572173856.db2.gz VJABIVXHZWAFKI-RKDXNWHRSA-N 0 0 181.235 0.952 10 0 ACAERN CSCCN1C[C@@H](CO)CC1=O 70053845 572174052 /nfs/dbraw/zinc/17/40/52/572174052.db2.gz LTYMINXIMGCHHI-ZETCQYMHSA-N 0 0 189.280 0.190 10 0 ACAERN C[C@H](O)COc1cccc(CO)c1 37688107 572174083 /nfs/dbraw/zinc/17/40/83/572174083.db2.gz NSTTUCJRHQCNKD-QMMMGPOBSA-N 0 0 182.219 0.939 10 0 ACAERN CC[S@](=O)Nc1ncccn1 687789238 572174097 /nfs/dbraw/zinc/17/40/97/572174097.db2.gz GMKJIRPXXBDDGM-NSHDSACASA-N 0 0 171.225 0.572 10 0 ACAERN CC[C@H](C)CN1C[C@@H](CO)CC1=O 70053600 572174122 /nfs/dbraw/zinc/17/41/22/572174122.db2.gz YIPWFOPCQXPRTF-IUCAKERBSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@H](C[NH3+])CSc1nccc(=O)[nH]1 70065548 572174147 /nfs/dbraw/zinc/17/41/47/572174147.db2.gz KORKGXSCHRWHDZ-ZCFIWIBFSA-N 0 0 199.279 0.457 10 0 ACAERN CC[S@](=O)Nc1cncnc1 687789162 572174193 /nfs/dbraw/zinc/17/41/93/572174193.db2.gz BOXHKIRQJIQFLI-NSHDSACASA-N 0 0 171.225 0.572 10 0 ACAERN CC(C)OC[C@H](C)CS(N)(=O)=O 70065352 572174206 /nfs/dbraw/zinc/17/42/06/572174206.db2.gz SGWNUMDXFASQGE-ZETCQYMHSA-N 0 0 195.284 0.336 10 0 ACAERN CCc1c(C[NH3+])cnn1C 19051102 572174303 /nfs/dbraw/zinc/17/43/03/572174303.db2.gz JXHNAVXVMSJGQP-UHFFFAOYSA-N 0 0 139.202 0.441 10 0 ACAERN CCC[C@H]([NH2+]C[C@H](O)CC)C(=O)[O-] 37689162 572174413 /nfs/dbraw/zinc/17/44/13/572174413.db2.gz JXVGQRVVEKIVMT-SFYZADRCSA-N 0 0 189.255 0.600 10 0 ACAERN CSCCN1C[C@H](CO)CC1=O 70053837 572174446 /nfs/dbraw/zinc/17/44/46/572174446.db2.gz LTYMINXIMGCHHI-SSDOTTSWSA-N 0 0 189.280 0.190 10 0 ACAERN COn1ccc(C)c1C=O 19040809 572174909 /nfs/dbraw/zinc/17/49/09/572174909.db2.gz GXPREFWJYBEUSA-UHFFFAOYSA-N 0 0 139.154 0.667 10 0 ACAERN CC(C)OC[C@@H](C)CS(N)(=O)=O 70065351 572174644 /nfs/dbraw/zinc/17/46/44/572174644.db2.gz SGWNUMDXFASQGE-SSDOTTSWSA-N 0 0 195.284 0.336 10 0 ACAERN CCc1ccc(OCC(N)=O)c(N)c1 70063342 572174655 /nfs/dbraw/zinc/17/46/55/572174655.db2.gz OQBYEXKQMUNZFD-UHFFFAOYSA-N 0 0 194.234 0.695 10 0 ACAERN COC(=O)CCS(=O)(=O)C(C)C 37684809 572174672 /nfs/dbraw/zinc/17/46/72/572174672.db2.gz AYCJSJOYFYOAAY-UHFFFAOYSA-N 0 0 194.252 0.373 10 0 ACAERN CCC[C@](C)([NH2+]C[C@@H](C)O)C(=O)[O-] 37688195 572174682 /nfs/dbraw/zinc/17/46/82/572174682.db2.gz VSVRFTJTPDUNFU-APPZFPTMSA-N 0 0 189.255 0.600 10 0 ACAERN Cc1ccnc(OCC[NH+](C)C)c1N 70063224 572174882 /nfs/dbraw/zinc/17/48/82/572174882.db2.gz ZKJWJPDNSMDYPA-UHFFFAOYSA-N 0 0 195.266 0.913 10 0 ACAERN CC[C@@H](O)CNCC(F)(F)F 37688635 572174884 /nfs/dbraw/zinc/17/48/84/572174884.db2.gz NHTINBVMXLFWRV-RXMQYKEDSA-N 0 0 171.162 0.909 10 0 ACAERN CC[C@H](O)CNCC(F)(F)F 37688634 572174956 /nfs/dbraw/zinc/17/49/56/572174956.db2.gz NHTINBVMXLFWRV-YFKPBYRVSA-N 0 0 171.162 0.909 10 0 ACAERN CCC[C@H]([NH2+]C[C@@H](C)O)C(=O)[O-] 37688199 572175039 /nfs/dbraw/zinc/17/50/39/572175039.db2.gz ODEMFOZXSAGQJN-RQJHMYQMSA-N 0 0 175.228 0.210 10 0 ACAERN C=CC(=O)N1CCO[C@H]2CCC[C@@H]21 43426552 572175136 /nfs/dbraw/zinc/17/51/36/572175136.db2.gz VJABIVXHZWAFKI-IUCAKERBSA-N 0 0 181.235 0.952 10 0 ACAERN CC[S@@](=O)Nc1ncccn1 687789236 572175168 /nfs/dbraw/zinc/17/51/68/572175168.db2.gz GMKJIRPXXBDDGM-LLVKDONJSA-N 0 0 171.225 0.572 10 0 ACAERN O=C(C(F)F)[C@H]1CSCCO1 687789643 572175153 /nfs/dbraw/zinc/17/51/53/572175153.db2.gz IONCKFQGJLZVJI-SCSAIBSYSA-N 0 0 182.191 0.953 10 0 ACAERN C[C@@H](C[NH3+])CSc1nccc(=O)[nH]1 70065547 572175231 /nfs/dbraw/zinc/17/52/31/572175231.db2.gz KORKGXSCHRWHDZ-LURJTMIESA-N 0 0 199.279 0.869 10 0 ACAERN CCCOCCCCS(N)(=O)=O 70048937 572175298 /nfs/dbraw/zinc/17/52/98/572175298.db2.gz WVABCABMKPMPHI-UHFFFAOYSA-N 0 0 195.284 0.482 10 0 ACAERN O=C(C(F)F)[C@@H]1CSCCO1 687789642 572175319 /nfs/dbraw/zinc/17/53/19/572175319.db2.gz IONCKFQGJLZVJI-BYPYZUCNSA-N 0 0 182.191 0.953 10 0 ACAERN CC[C@@H](C)CN1C[C@H](CO)CC1=O 70053594 572175342 /nfs/dbraw/zinc/17/53/42/572175342.db2.gz YIPWFOPCQXPRTF-RKDXNWHRSA-N 0 0 185.267 0.873 10 0 ACAERN O=C([O-])CCC[NH2+][C@H]1CCC[C@H]1O 37690741 572175352 /nfs/dbraw/zinc/17/53/52/572175352.db2.gz CRSLZXVBRYEJSP-JGVFFNPUSA-N 0 0 187.239 0.354 10 0 ACAERN CCC[C@@H]([NH2+]C[C@@H](C)O)C(=O)[O-] 37688200 572175367 /nfs/dbraw/zinc/17/53/67/572175367.db2.gz ODEMFOZXSAGQJN-RNFRBKRXSA-N 0 0 175.228 0.210 10 0 ACAERN CCOC(=O)CN[C@H]1CCC[C@H]1O 37690252 572175439 /nfs/dbraw/zinc/17/54/39/572175439.db2.gz JNKOZVWOSBZMHH-JGVFFNPUSA-N 0 0 187.239 0.053 10 0 ACAERN CCC[C@@](C)([NH2+]C[C@@H](C)O)C(=O)[O-] 37688196 572175466 /nfs/dbraw/zinc/17/54/66/572175466.db2.gz VSVRFTJTPDUNFU-VXNVDRBHSA-N 0 0 189.255 0.600 10 0 ACAERN CCCCN(C)C(N)=O 19274119 572183155 /nfs/dbraw/zinc/18/31/55/572183155.db2.gz ABWBRDVCEGJZJF-UHFFFAOYSA-N 0 0 130.191 0.797 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)C(C)(C)O 234069645 572175571 /nfs/dbraw/zinc/17/55/71/572175571.db2.gz NPQUISOHYCHAKD-BQBZGAKWSA-N 0 0 171.240 0.672 10 0 ACAERN CCC[C@@H]([NH2+]C[C@H](C)O)C(=O)[O-] 37688202 572175647 /nfs/dbraw/zinc/17/56/47/572175647.db2.gz ODEMFOZXSAGQJN-NKWVEPMBSA-N 0 0 175.228 0.210 10 0 ACAERN C[C@@H](O)COc1cccc(CO)c1 37688108 572175724 /nfs/dbraw/zinc/17/57/24/572175724.db2.gz NSTTUCJRHQCNKD-MRVPVSSYSA-N 0 0 182.219 0.939 10 0 ACAERN O=C1NC(=S)N[C@H]1c1cnsc1 712898863 572175727 /nfs/dbraw/zinc/17/57/27/572175727.db2.gz RWGZWRXXKADKGJ-BYPYZUCNSA-N 0 0 199.260 0.189 10 0 ACAERN CCCCOCCCS(N)(=O)=O 70048978 572175771 /nfs/dbraw/zinc/17/57/71/572175771.db2.gz CJOBSHVMDMFJNR-UHFFFAOYSA-N 0 0 195.284 0.482 10 0 ACAERN CC[C@H](C)CN1C[C@H](CO)CC1=O 70053597 572175674 /nfs/dbraw/zinc/17/56/74/572175674.db2.gz YIPWFOPCQXPRTF-DTWKUNHWSA-N 0 0 185.267 0.873 10 0 ACAERN CCCOC[C@H](C)CS(N)(=O)=O 70065466 572175788 /nfs/dbraw/zinc/17/57/88/572175788.db2.gz KQYFMOHLVIWQSV-ZETCQYMHSA-N 0 0 195.284 0.338 10 0 ACAERN CCC[C@H]([NH2+]C[C@H](C)O)C(=O)[O-] 37688201 572175830 /nfs/dbraw/zinc/17/58/30/572175830.db2.gz ODEMFOZXSAGQJN-BQBZGAKWSA-N 0 0 175.228 0.210 10 0 ACAERN CCn1ncc(C)c1C[NH3+] 19039782 572176411 /nfs/dbraw/zinc/17/64/11/572176411.db2.gz KFJLAQJKWITCKT-UHFFFAOYSA-N 0 0 139.202 0.670 10 0 ACAERN CC[S@@](=O)Nc1cncnc1 687789161 572175864 /nfs/dbraw/zinc/17/58/64/572175864.db2.gz BOXHKIRQJIQFLI-LLVKDONJSA-N 0 0 171.225 0.572 10 0 ACAERN CCCOC[C@@H](C)CS(N)(=O)=O 70065465 572175873 /nfs/dbraw/zinc/17/58/73/572175873.db2.gz KQYFMOHLVIWQSV-SSDOTTSWSA-N 0 0 195.284 0.338 10 0 ACAERN C[C@H](O)COc1ccccc1CO 37688113 572175907 /nfs/dbraw/zinc/17/59/07/572175907.db2.gz SSRUVDNCMUXLKS-QMMMGPOBSA-N 0 0 182.219 0.939 10 0 ACAERN CCC[C@](C)([NH2+]C[C@H](C)O)C(=O)[O-] 37688197 572175911 /nfs/dbraw/zinc/17/59/11/572175911.db2.gz VSVRFTJTPDUNFU-CBAPKCEASA-N 0 0 189.255 0.600 10 0 ACAERN CCCCCOCCS(N)(=O)=O 70048970 572175960 /nfs/dbraw/zinc/17/59/60/572175960.db2.gz DHUVCUAWKOZLKD-UHFFFAOYSA-N 0 0 195.284 0.482 10 0 ACAERN CCC[C@H]([NH2+]C[C@@H](O)CC)C(=O)[O-] 37689164 572176506 /nfs/dbraw/zinc/17/65/06/572176506.db2.gz JXVGQRVVEKIVMT-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN CCn1cnc(C)c1C[NH3+] 19039663 572176030 /nfs/dbraw/zinc/17/60/30/572176030.db2.gz HPEOQTZVGZKFAB-UHFFFAOYSA-N 0 0 139.202 0.670 10 0 ACAERN C[C@H](O)COc1ccc(CO)cc1 37688103 572176039 /nfs/dbraw/zinc/17/60/39/572176039.db2.gz PJXKQUVMNQBKOT-QMMMGPOBSA-N 0 0 182.219 0.939 10 0 ACAERN COc1ccc([C@@H](O)CNN)cc1C 71507339 572176079 /nfs/dbraw/zinc/17/60/79/572176079.db2.gz LLDKANXFKJYJOF-VIFPVBQESA-N 0 0 196.250 0.500 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCC[C@H]1CO)C(=O)[O-] 300402568 572176114 /nfs/dbraw/zinc/17/61/14/572176114.db2.gz OSZLORWQPOBZRP-BIIVOSGPSA-N 0 0 187.239 0.210 10 0 ACAERN CCC[C@@H]([NH2+]C[C@@H](O)CC)C(=O)[O-] 37689165 572176127 /nfs/dbraw/zinc/17/61/27/572176127.db2.gz JXVGQRVVEKIVMT-JGVFFNPUSA-N 0 0 189.255 0.600 10 0 ACAERN O=C([O-])CCC[NH2+][C@H]1CCC[C@@H]1O 37690743 572176614 /nfs/dbraw/zinc/17/66/14/572176614.db2.gz CRSLZXVBRYEJSP-YUMQZZPRSA-N 0 0 187.239 0.354 10 0 ACAERN Cc1ccnc(OCCCO)c1N 70063215 572176191 /nfs/dbraw/zinc/17/61/91/572176191.db2.gz CWONRTSBZZATHQ-UHFFFAOYSA-N 0 0 182.223 0.733 10 0 ACAERN CC[C@@H](C)CN1C[C@@H](CO)CC1=O 70053599 572176231 /nfs/dbraw/zinc/17/62/31/572176231.db2.gz YIPWFOPCQXPRTF-BDAKNGLRSA-N 0 0 185.267 0.873 10 0 ACAERN O=C1NC(=S)N[C@@H]1c1cnsc1 712898864 572176244 /nfs/dbraw/zinc/17/62/44/572176244.db2.gz RWGZWRXXKADKGJ-SCSAIBSYSA-N 0 0 199.260 0.189 10 0 ACAERN C[C@H]([NH2+][C@H]1CCC[C@H]1CO)C(=O)[O-] 300402569 572176249 /nfs/dbraw/zinc/17/62/49/572176249.db2.gz OSZLORWQPOBZRP-FXQIFTODSA-N 0 0 187.239 0.210 10 0 ACAERN CCOC(=O)CN[C@H]1CCC[C@@H]1O 37690250 572176260 /nfs/dbraw/zinc/17/62/60/572176260.db2.gz JNKOZVWOSBZMHH-YUMQZZPRSA-N 0 0 187.239 0.053 10 0 ACAERN CCC[C@H](O)CN1C(=O)[C@H]2C[C@H]2C1=O 82924069 572176272 /nfs/dbraw/zinc/17/62/72/572176272.db2.gz YPRREZKDBYTUMR-BIIVOSGPSA-N 0 0 197.234 0.152 10 0 ACAERN CCOC(=O)CN[C@@H]1CCC[C@H]1O 37690251 572176275 /nfs/dbraw/zinc/17/62/75/572176275.db2.gz JNKOZVWOSBZMHH-HTQZYQBOSA-N 0 0 187.239 0.053 10 0 ACAERN CCC1=C(CO)COC1=O 19048109 572176300 /nfs/dbraw/zinc/17/63/00/572176300.db2.gz IOHGNCOSSXECQO-UHFFFAOYSA-N 0 0 142.154 0.242 10 0 ACAERN CCc1c(OC)noc1N 19042645 572176312 /nfs/dbraw/zinc/17/63/12/572176312.db2.gz AFPBMMYKEYCVPQ-UHFFFAOYSA-N 0 0 142.158 0.828 10 0 ACAERN CCc1c(CO)cnn1C 19051106 572176325 /nfs/dbraw/zinc/17/63/25/572176325.db2.gz KUYXNRVIXSEPAC-UHFFFAOYSA-N 0 0 140.186 0.475 10 0 ACAERN O=C([O-])CCC[NH2+][C@@H]1CCC[C@@H]1O 37690744 572176344 /nfs/dbraw/zinc/17/63/44/572176344.db2.gz CRSLZXVBRYEJSP-SFYZADRCSA-N 0 0 187.239 0.354 10 0 ACAERN O=C([O-])CCC[NH2+][C@@H]1CCC[C@H]1O 37690742 572176358 /nfs/dbraw/zinc/17/63/58/572176358.db2.gz CRSLZXVBRYEJSP-HTQZYQBOSA-N 0 0 187.239 0.354 10 0 ACAERN C[C@@H](O)COc1ccc(CO)cc1 37688104 572176366 /nfs/dbraw/zinc/17/63/66/572176366.db2.gz PJXKQUVMNQBKOT-MRVPVSSYSA-N 0 0 182.219 0.939 10 0 ACAERN CCC1=C(OC)COC1=O 19048170 572176494 /nfs/dbraw/zinc/17/64/94/572176494.db2.gz CRMBVIWOXWTULW-UHFFFAOYSA-N 0 0 142.154 0.854 10 0 ACAERN CCc1c(C=O)nnn1C 19052369 572176503 /nfs/dbraw/zinc/17/65/03/572176503.db2.gz BCPPQGVDTFKSFK-UHFFFAOYSA-N 0 0 139.158 0.190 10 0 ACAERN C[C@@H](O)COc1ccccc1CO 37688114 572176573 /nfs/dbraw/zinc/17/65/73/572176573.db2.gz SSRUVDNCMUXLKS-MRVPVSSYSA-N 0 0 182.219 0.939 10 0 ACAERN CCOC(=O)CN[C@@H]1CCC[C@@H]1O 37690249 572176590 /nfs/dbraw/zinc/17/65/90/572176590.db2.gz JNKOZVWOSBZMHH-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN CCOC(=O)C(=O)N[C@@H](C)C(C)C 37714042 572177313 /nfs/dbraw/zinc/17/73/13/572177313.db2.gz NNGZTIFTUBNBMN-ZETCQYMHSA-N 0 0 187.239 0.710 10 0 ACAERN Cn1ncc(C=O)c1C=O 19053512 572176672 /nfs/dbraw/zinc/17/66/72/572176672.db2.gz AAXLQQYETUQKDY-UHFFFAOYSA-N 0 0 138.126 0.045 10 0 ACAERN CC(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H](O)C2 35587096 572177935 /nfs/dbraw/zinc/17/79/35/572177935.db2.gz LXFSARSUSXXPKI-BZNPZCIMSA-N 0 0 170.208 0.709 10 0 ACAERN COc1cccc(OC[C@@H](C)NN)c1 71507348 572176731 /nfs/dbraw/zinc/17/67/31/572176731.db2.gz PLYVUSFQTNDZSX-MRVPVSSYSA-N 0 0 196.250 0.926 10 0 ACAERN CCCC(=O)CN1C(=O)[C@H]2C[C@H]2C1=O 82924025 572176743 /nfs/dbraw/zinc/17/67/43/572176743.db2.gz RGGVWLJSDMVCCS-OCAPTIKFSA-N 0 0 195.218 0.361 10 0 ACAERN CCC[C@@H]([NH2+]C[C@H](O)CC)C(=O)[O-] 37689163 572176809 /nfs/dbraw/zinc/17/68/09/572176809.db2.gz JXVGQRVVEKIVMT-HTQZYQBOSA-N 0 0 189.255 0.600 10 0 ACAERN CCC[C@@](C)([NH2+]C[C@H](C)O)C(=O)[O-] 37688198 572176818 /nfs/dbraw/zinc/17/68/18/572176818.db2.gz VSVRFTJTPDUNFU-IONNQARKSA-N 0 0 189.255 0.600 10 0 ACAERN CCCNC(=O)N[C@H](C)CO 35609473 572177127 /nfs/dbraw/zinc/17/71/27/572177127.db2.gz UMLCTNJPINIXBM-ZCFIWIBFSA-N 0 0 160.217 0.076 10 0 ACAERN NC1=NC(=O)O[C@@H]1c1cnsc1 712905023 572177148 /nfs/dbraw/zinc/17/71/48/572177148.db2.gz MUGUNZUFZQQWSE-SCSAIBSYSA-N 0 0 183.192 0.901 10 0 ACAERN CCCc1nn(CC)c(C(N)=O)c1N 112922510 572177213 /nfs/dbraw/zinc/17/72/13/572177213.db2.gz RPICWPGZIWKHRX-UHFFFAOYSA-N 0 0 196.254 0.537 10 0 ACAERN NC(=O)N1CC[C@H](F)C1 146458523 572177243 /nfs/dbraw/zinc/17/72/43/572177243.db2.gz LQBACDXBAQQNPL-BYPYZUCNSA-N 0 0 132.138 0.109 10 0 ACAERN COc1ccc(OCC(=O)CO)cc1 71507275 572177286 /nfs/dbraw/zinc/17/72/86/572177286.db2.gz AKNHGVOXXHTQOT-UHFFFAOYSA-N 0 0 196.202 0.635 10 0 ACAERN CCOC(=O)C(=O)N(C)[C@@H](C)CC 37714103 572177337 /nfs/dbraw/zinc/17/73/37/572177337.db2.gz UFJROZHQASABNK-ZETCQYMHSA-N 0 0 187.239 0.806 10 0 ACAERN CCOC(=O)C(=O)N(C)C1CCCC1 37714098 572177358 /nfs/dbraw/zinc/17/73/58/572177358.db2.gz VLMUXJDPNIAPAK-UHFFFAOYSA-N 0 0 199.250 0.951 10 0 ACAERN C[C@@H]1C[C@@H]1N1CCNC1=O 19106373 572177386 /nfs/dbraw/zinc/17/73/86/572177386.db2.gz LGMPYXGHHBVUHU-RITPCOANSA-N 0 0 140.186 0.420 10 0 ACAERN C[C@H](O)CCCN1C(=O)[C@H]2C[C@H]2C1=O 82924073 572177497 /nfs/dbraw/zinc/17/74/97/572177497.db2.gz SXQOZJYUOJAFDD-BIIVOSGPSA-N 0 0 197.234 0.152 10 0 ACAERN COc1cc(OC)cc(C(=O)CO)c1 71507270 572177510 /nfs/dbraw/zinc/17/75/10/572177510.db2.gz UDBZBBJFHSAGTO-UHFFFAOYSA-N 0 0 196.202 0.879 10 0 ACAERN C[C@@H]1C[C@H](N2C[C@H](O)CC2=O)CCO1 300375778 572177651 /nfs/dbraw/zinc/17/76/51/572177651.db2.gz DGSVNCCYNDCYLH-IWSPIJDZSA-N 0 0 199.250 0.147 10 0 ACAERN CC[C@H](O)[C@H](O)c1cccnc1 234073062 572177689 /nfs/dbraw/zinc/17/76/89/572177689.db2.gz ANCBNWBAHYQDSB-DTWKUNHWSA-N 0 0 167.208 0.886 10 0 ACAERN C[C@H](CNc1ccccc1)NN 19167945 572177693 /nfs/dbraw/zinc/17/76/93/572177693.db2.gz HPTKLXAVNOWLOC-MRVPVSSYSA-N 0 0 165.240 0.950 10 0 ACAERN COC(=O)CCSC[C@H](C)O 37697337 572178880 /nfs/dbraw/zinc/17/88/80/572178880.db2.gz YHAJDHBPDRSTEC-LURJTMIESA-N 0 0 178.253 0.664 10 0 ACAERN C[C@@H]1C[C@@H](N2C[C@H](O)CC2=O)CCO1 300375776 572178882 /nfs/dbraw/zinc/17/88/82/572178882.db2.gz DGSVNCCYNDCYLH-HRDYMLBCSA-N 0 0 199.250 0.147 10 0 ACAERN CC(=O)CCCN1C(=O)[C@H]2C[C@H]2C1=O 82924014 572177711 /nfs/dbraw/zinc/17/77/11/572177711.db2.gz ZNIXYZRZERMJTJ-OCAPTIKFSA-N 0 0 195.218 0.361 10 0 ACAERN O=C1[C@H]2C[C@H]2C(=O)N1CCCCCO 82924037 572177778 /nfs/dbraw/zinc/17/77/78/572177778.db2.gz NIYAKALAUUKSOG-OCAPTIKFSA-N 0 0 197.234 0.154 10 0 ACAERN CC(C)N(N)[C@@H](C)C(=O)[O-] 19167181 572177795 /nfs/dbraw/zinc/17/77/95/572177795.db2.gz SHXZSCCKOFJJMQ-YFKPBYRVSA-N 0 0 146.190 0.044 10 0 ACAERN COc1ccc([C@H](O)CNN)cc1C 71507338 572177959 /nfs/dbraw/zinc/17/79/59/572177959.db2.gz LLDKANXFKJYJOF-SECBINFHSA-N 0 0 196.250 0.500 10 0 ACAERN NC1=NC(=O)O[C@H]1c1cnsc1 712905014 572177969 /nfs/dbraw/zinc/17/79/69/572177969.db2.gz MUGUNZUFZQQWSE-BYPYZUCNSA-N 0 0 183.192 0.901 10 0 ACAERN C[C@@H]1C[C@H]1n1cc[nH]c1=O 19110420 572177976 /nfs/dbraw/zinc/17/79/76/572177976.db2.gz WKBZZVNKRJAOFX-PHDIDXHHSA-N 0 0 138.170 0.757 10 0 ACAERN CCOC(=O)C(=O)N[C@H](C)C1CC1 37714115 572178062 /nfs/dbraw/zinc/17/80/62/572178062.db2.gz CCRPACKWUMBJQK-ZCFIWIBFSA-N 0 0 185.223 0.464 10 0 ACAERN FOCN1CCC1 725326398 572178077 /nfs/dbraw/zinc/17/80/77/572178077.db2.gz QBDYQBSVWWBDSQ-UHFFFAOYSA-N 0 0 105.112 0.551 10 0 ACAERN C[C@@H]([C@@H](O)c1ccccc1)N(C)N 19173133 572179096 /nfs/dbraw/zinc/17/90/96/572179096.db2.gz UDOPVWKLUOHIID-WCBMZHEXSA-N 0 0 180.251 0.914 10 0 ACAERN CCOC(=O)C(=O)N(C)[C@H](C)CC 37714102 572179194 /nfs/dbraw/zinc/17/91/94/572179194.db2.gz UFJROZHQASABNK-SSDOTTSWSA-N 0 0 187.239 0.806 10 0 ACAERN CC(C)C[C@@H]([NH3+])C(=O)N1CCCO1 163558008 572178172 /nfs/dbraw/zinc/17/81/72/572178172.db2.gz QICMWFMZXJOKOE-MRVPVSSYSA-N 0 0 186.255 0.524 10 0 ACAERN CC[C@H](O)[C@H](O)c1cc(C)cnc1N 234071789 572178259 /nfs/dbraw/zinc/17/82/59/572178259.db2.gz KOMGANMVJHXPPR-DTWKUNHWSA-N 0 0 196.250 0.777 10 0 ACAERN COC(=O)[C@](C)(N)c1ccco1 78141350 572178265 /nfs/dbraw/zinc/17/82/65/572178265.db2.gz YHIIFJYYYVPCMU-MRVPVSSYSA-N 0 0 169.180 0.627 10 0 ACAERN CCOCCNc1cc(OC)n(C)n1 300961224 572178581 /nfs/dbraw/zinc/17/85/81/572178581.db2.gz NQHUMRBGXOEZQL-UHFFFAOYSA-N 0 0 199.254 0.877 10 0 ACAERN CCCN(C(=O)C(=O)OCC)C1CC1 37714099 572178295 /nfs/dbraw/zinc/17/82/95/572178295.db2.gz YVTMWOQRBIGGSM-UHFFFAOYSA-N 0 0 199.250 0.951 10 0 ACAERN COc1ccccc1OCC(=O)CO 71507273 572178315 /nfs/dbraw/zinc/17/83/15/572178315.db2.gz YQVDRJCKLZKDNS-UHFFFAOYSA-N 0 0 196.202 0.635 10 0 ACAERN CCCN(C)C(=O)C(=O)OCC 37714104 572178373 /nfs/dbraw/zinc/17/83/73/572178373.db2.gz DIVAPZNBRVKESX-UHFFFAOYSA-N 0 0 173.212 0.418 10 0 ACAERN CC[C@H](CO)C(=O)N(C)OC 221030402 572178398 /nfs/dbraw/zinc/17/83/98/572178398.db2.gz DLPLLNBMOIFENX-ZCFIWIBFSA-N 0 0 161.201 0.025 10 0 ACAERN C[C@@H](O)CCCN1C(=O)[C@H]2C[C@H]2C1=O 82924074 572178416 /nfs/dbraw/zinc/17/84/16/572178416.db2.gz SXQOZJYUOJAFDD-PRJMDXOYSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@H]1SCC[C@H]1[NH2+]CCC(=O)[O-] 235650298 572178430 /nfs/dbraw/zinc/17/84/30/572178430.db2.gz MVUDNXPWPFLXAB-RNFRBKRXSA-N 0 0 189.280 0.945 10 0 ACAERN CCC[C@@H](O)CN1C(=O)[C@H]2C[C@H]2C1=O 82924070 572178474 /nfs/dbraw/zinc/17/84/74/572178474.db2.gz YPRREZKDBYTUMR-PRJMDXOYSA-N 0 0 197.234 0.152 10 0 ACAERN CCc1nc2onc(C)c2c(=O)[nH]1 35537754 572178485 /nfs/dbraw/zinc/17/84/85/572178485.db2.gz YCSHHUQQQJDBAT-UHFFFAOYSA-N 0 0 179.179 0.782 10 0 ACAERN O=c1[nH]ccn1CC1CC1 19136692 572178489 /nfs/dbraw/zinc/17/84/89/572178489.db2.gz QZINULUXJLDBPC-UHFFFAOYSA-N 0 0 138.170 0.586 10 0 ACAERN CC[C@H](O)[C@H](O)[C@@H]1CCOC1 234071053 572178533 /nfs/dbraw/zinc/17/85/33/572178533.db2.gz HWELYGYRWVBJEH-GJMOJQLCSA-N 0 0 160.213 0.155 10 0 ACAERN COc1cccc(OCC(=O)CO)c1 71507274 572178560 /nfs/dbraw/zinc/17/85/60/572178560.db2.gz OTYSXTPNGRPANS-UHFFFAOYSA-N 0 0 196.202 0.635 10 0 ACAERN C[C@@H]1C[C@@H]1c1nncn1C 19117075 572178594 /nfs/dbraw/zinc/17/85/94/572178594.db2.gz XEDVHOMAELDEPG-RITPCOANSA-N 0 0 137.186 0.939 10 0 ACAERN CCOC(=O)C(=O)N(C)C(C)C 37713978 572178604 /nfs/dbraw/zinc/17/86/04/572178604.db2.gz GFHCKOGGTULCLJ-UHFFFAOYSA-N 0 0 173.212 0.416 10 0 ACAERN CC[C@H](O)[C@H](O)c1cccnc1N 234073083 572178606 /nfs/dbraw/zinc/17/86/06/572178606.db2.gz GLDWBZMEIOUMES-JGVFFNPUSA-N 0 0 182.223 0.468 10 0 ACAERN CC(C)[C@H]([NH2+]CC(C)(C)O)C(=O)[O-] 37692498 572178615 /nfs/dbraw/zinc/17/86/15/572178615.db2.gz NPAFLVWZRGBZCC-ZETCQYMHSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@H]([C@H](O)c1ccccc1)N(C)N 19173136 572178620 /nfs/dbraw/zinc/17/86/20/572178620.db2.gz UDOPVWKLUOHIID-SCZZXKLOSA-N 0 0 180.251 0.914 10 0 ACAERN CCC(=O)[C@H](N)C[NH+](CC)CC 84332411 572178627 /nfs/dbraw/zinc/17/86/27/572178627.db2.gz FIKSPPTXRIEJES-MRVPVSSYSA-N 0 0 172.272 0.635 10 0 ACAERN C/C(=C\CO)[C@@H](O)CCC(C)(C)O 169652278 572178655 /nfs/dbraw/zinc/17/86/55/572178655.db2.gz HUGUOUHNCAOWKL-QRJSTWQJSA-N 0 0 188.267 0.837 10 0 ACAERN COc1ccc(C)cc1[C@H](O)CNN 71507340 572178658 /nfs/dbraw/zinc/17/86/58/572178658.db2.gz LRRCQXCQMANNAE-SECBINFHSA-N 0 0 196.250 0.500 10 0 ACAERN CC1N2[C@@H](C)N[C@H](C)N12 19170356 572178724 /nfs/dbraw/zinc/17/87/24/572178724.db2.gz RTZLTXRMHPWODA-WXFSNWNKSA-N 0 0 127.191 0.160 10 0 ACAERN COc1ccc(OCCN(C)N)cc1 71507354 572178755 /nfs/dbraw/zinc/17/87/55/572178755.db2.gz RZFYVJYOFSQBKD-UHFFFAOYSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@H]1C[C@H]1n1cc[nH]c1=O 19110423 572178756 /nfs/dbraw/zinc/17/87/56/572178756.db2.gz WKBZZVNKRJAOFX-NTSWFWBYSA-N 0 0 138.170 0.757 10 0 ACAERN CCCN(CC)C(=O)C(=O)OCC 37714101 572178777 /nfs/dbraw/zinc/17/87/77/572178777.db2.gz AOUXGBYWLYKUDH-UHFFFAOYSA-N 0 0 187.239 0.808 10 0 ACAERN CN(C)c1nccc(SCCO)n1 82924348 572178819 /nfs/dbraw/zinc/17/88/19/572178819.db2.gz VOJDAPVOIRROHQ-UHFFFAOYSA-N 0 0 199.279 0.627 10 0 ACAERN CCCNC(=O)N[C@@H](C)CO 35609472 572178888 /nfs/dbraw/zinc/17/88/88/572178888.db2.gz UMLCTNJPINIXBM-LURJTMIESA-N 0 0 160.217 0.076 10 0 ACAERN CC(C)[C@@H]([NH2+]CC(C)(C)O)C(=O)[O-] 37692499 572178898 /nfs/dbraw/zinc/17/88/98/572178898.db2.gz NPAFLVWZRGBZCC-SSDOTTSWSA-N 0 0 189.255 0.456 10 0 ACAERN CC[C@H](O)[C@H](O)c1ccn(C)n1 234073129 572178939 /nfs/dbraw/zinc/17/89/39/572178939.db2.gz BZPWFNCETXNDQW-JGVFFNPUSA-N 0 0 170.212 0.224 10 0 ACAERN CC(C)(O)C[NH2+]CCCC(=O)[O-] 37692500 572179087 /nfs/dbraw/zinc/17/90/87/572179087.db2.gz VEVWQODOZAMPGQ-UHFFFAOYSA-N 0 0 175.228 0.212 10 0 ACAERN CC(C)N(N)[C@H](C)C(=O)[O-] 19170689 572179106 /nfs/dbraw/zinc/17/91/06/572179106.db2.gz SHXZSCCKOFJJMQ-RXMQYKEDSA-N 0 0 146.190 0.044 10 0 ACAERN O=C1N=CC(Cl)=C2N=CN=C12 38971034 572179180 /nfs/dbraw/zinc/17/91/80/572179180.db2.gz DOEFRPYFEUVFAJ-UHFFFAOYSA-N 0 0 167.555 0.531 10 0 ACAERN COC(=O)CCSC[C@@H](C)O 37697338 572179160 /nfs/dbraw/zinc/17/91/60/572179160.db2.gz YHAJDHBPDRSTEC-ZCFIWIBFSA-N 0 0 178.253 0.664 10 0 ACAERN O=C1CSC(C[C@@H]2CCC[NH2+]2)=N1 84344874 572179232 /nfs/dbraw/zinc/17/92/32/572179232.db2.gz RENXVWLKFAPBKQ-LURJTMIESA-N 0 0 184.264 0.800 10 0 ACAERN NOc1ccccc1O 112927627 572179250 /nfs/dbraw/zinc/17/92/50/572179250.db2.gz UQRYMDNYLRCADY-UHFFFAOYSA-N 0 0 125.127 0.645 10 0 ACAERN C[C@H]1C[C@@H]1n1cc[nH]c1=O 19110417 572179327 /nfs/dbraw/zinc/17/93/27/572179327.db2.gz WKBZZVNKRJAOFX-WDSKDSINSA-N 0 0 138.170 0.757 10 0 ACAERN C[C@H]1C[C@H]1c1nncn1C 19117084 572179329 /nfs/dbraw/zinc/17/93/29/572179329.db2.gz XEDVHOMAELDEPG-NTSWFWBYSA-N 0 0 137.186 0.939 10 0 ACAERN C[C@H]1C[C@@H]1N1CCNC1=O 19106374 572179362 /nfs/dbraw/zinc/17/93/62/572179362.db2.gz LGMPYXGHHBVUHU-WDSKDSINSA-N 0 0 140.186 0.420 10 0 ACAERN O=C1CC[NH2+][C@@H]1CC1CC1 19128632 572179421 /nfs/dbraw/zinc/17/94/21/572179421.db2.gz XQELXNGDOWZIJP-SSDOTTSWSA-N 0 0 139.198 0.718 10 0 ACAERN CCOC(=O)C(=O)N[C@@H](C)C1CC1 37714114 572179432 /nfs/dbraw/zinc/17/94/32/572179432.db2.gz CCRPACKWUMBJQK-LURJTMIESA-N 0 0 185.223 0.464 10 0 ACAERN CC1N2[C@H](C)N[C@@H](C)N12 19167048 572179491 /nfs/dbraw/zinc/17/94/91/572179491.db2.gz RTZLTXRMHPWODA-BCVWCTNASA-N 0 0 127.191 0.160 10 0 ACAERN CCOC(=O)C(=O)N(CC)C1CC1 37714096 572179532 /nfs/dbraw/zinc/17/95/32/572179532.db2.gz VBUHAEFGMVDWHR-UHFFFAOYSA-N 0 0 185.223 0.560 10 0 ACAERN CCOC(=O)C(=O)N(CC)C(C)C 37714090 572179622 /nfs/dbraw/zinc/17/96/22/572179622.db2.gz APCHSZFQRUDNBZ-UHFFFAOYSA-N 0 0 187.239 0.806 10 0 ACAERN Cc1c[nH]c([C@](C)([NH3+])CC(N)=O)c1C 84358251 572179639 /nfs/dbraw/zinc/17/96/39/572179639.db2.gz GLKOPXNMVYYDEC-SNVBAGLBSA-N 0 0 195.266 0.681 10 0 ACAERN CCOC(=O)C(=O)N[C@H](C)C(C)C 37714043 572179656 /nfs/dbraw/zinc/17/96/56/572179656.db2.gz NNGZTIFTUBNBMN-SSDOTTSWSA-N 0 0 187.239 0.710 10 0 ACAERN CC[C@@H](C(=O)[O-])N(N)C(C)C 19167183 572179682 /nfs/dbraw/zinc/17/96/82/572179682.db2.gz RXIBRABNFRELRR-LURJTMIESA-N 0 0 160.217 0.434 10 0 ACAERN C[C@@H]1C[C@H]1c1nncn1C 19117081 572179698 /nfs/dbraw/zinc/17/96/98/572179698.db2.gz XEDVHOMAELDEPG-PHDIDXHHSA-N 0 0 137.186 0.939 10 0 ACAERN CC1(C)NNC(C)(C)C1=O 19168360 572179760 /nfs/dbraw/zinc/17/97/60/572179760.db2.gz NGROBRUHIDJCET-UHFFFAOYSA-N 0 0 142.202 0.221 10 0 ACAERN O=C([O-])C[NH2+]CCOC1CCCC1 70074434 572179795 /nfs/dbraw/zinc/17/97/95/572179795.db2.gz VLMCTUKKQUKBPK-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN CCOC(=O)C(=O)NCC1CCC1 37713954 572179815 /nfs/dbraw/zinc/17/98/15/572179815.db2.gz GIVQQIREZOKSMZ-UHFFFAOYSA-N 0 0 185.223 0.466 10 0 ACAERN CC(=O)CCN(C)N(C)C 19170165 572179886 /nfs/dbraw/zinc/17/98/86/572179886.db2.gz WSBLJVPNLNUZCB-UHFFFAOYSA-N 0 0 144.218 0.374 10 0 ACAERN CCCCNNC 19170866 572179903 /nfs/dbraw/zinc/17/99/03/572179903.db2.gz OZWDURQLHZCMQG-UHFFFAOYSA-N 0 0 102.181 0.511 10 0 ACAERN C[C@@H]1C[C@@H]1n1cc[nH]c1=O 19110414 572179911 /nfs/dbraw/zinc/17/99/11/572179911.db2.gz WKBZZVNKRJAOFX-RITPCOANSA-N 0 0 138.170 0.757 10 0 ACAERN NNCCc1ccc(O)cc1 19168446 572179924 /nfs/dbraw/zinc/17/99/24/572179924.db2.gz KBLDKGLSSFDZES-UHFFFAOYSA-N 0 0 152.197 0.398 10 0 ACAERN C[C@H]([C@@H](O)c1ccccc1)N(C)N 19168160 572179937 /nfs/dbraw/zinc/17/99/37/572179937.db2.gz UDOPVWKLUOHIID-PSASIEDQSA-N 0 0 180.251 0.914 10 0 ACAERN CCOC(=O)C(=O)N(C)C1CC1 37714097 572179943 /nfs/dbraw/zinc/17/99/43/572179943.db2.gz SXHJDDPEBLPRKN-UHFFFAOYSA-N 0 0 171.196 0.170 10 0 ACAERN C[C@H]1C[C@H]1N1CCNC1=O 19106378 572179963 /nfs/dbraw/zinc/17/99/63/572179963.db2.gz LGMPYXGHHBVUHU-NTSWFWBYSA-N 0 0 140.186 0.420 10 0 ACAERN O=C1CC[NH2+][C@H]1CC1CC1 19128636 572180026 /nfs/dbraw/zinc/18/00/26/572180026.db2.gz XQELXNGDOWZIJP-ZETCQYMHSA-N 0 0 139.198 0.718 10 0 ACAERN CC[C@@]1(C)NC(=O)N(C[C@@H]2CO2)C1=O 19267966 572180966 /nfs/dbraw/zinc/18/09/66/572180966.db2.gz OBJRGYWIAPXBPO-HZGVNTEJSA-N 0 0 198.222 0.106 10 0 ACAERN CCOC(=O)C(=O)N(C)CC 37714095 572180182 /nfs/dbraw/zinc/18/01/82/572180182.db2.gz SNBSPZDEYTYCNK-UHFFFAOYSA-N 0 0 159.185 0.028 10 0 ACAERN CC[C@H](C(=O)[O-])N(N)C(C)C 19168219 572180185 /nfs/dbraw/zinc/18/01/85/572180185.db2.gz RXIBRABNFRELRR-ZCFIWIBFSA-N 0 0 160.217 0.434 10 0 ACAERN OCCSCc1ncno1 35611701 572181292 /nfs/dbraw/zinc/18/12/92/572181292.db2.gz RLKDPKJKHGDYHZ-UHFFFAOYSA-N 0 0 160.198 0.295 10 0 ACAERN CCOC(=O)C(=O)N(C)CC(C)C 37714100 572180248 /nfs/dbraw/zinc/18/02/48/572180248.db2.gz XQBRPMRBQRXQJT-UHFFFAOYSA-N 0 0 187.239 0.664 10 0 ACAERN CCOC(=O)C(=O)N(C)[C@H](C)C1CC1 37714152 572180284 /nfs/dbraw/zinc/18/02/84/572180284.db2.gz KXAJKSJWMSCNNJ-SSDOTTSWSA-N 0 0 199.250 0.806 10 0 ACAERN CCOC(=O)C(=O)N(C)[C@@H](C)C1CC1 37714151 572180289 /nfs/dbraw/zinc/18/02/89/572180289.db2.gz KXAJKSJWMSCNNJ-ZETCQYMHSA-N 0 0 199.250 0.806 10 0 ACAERN OCCOCCN1CCCSC1 687790276 572180297 /nfs/dbraw/zinc/18/02/97/572180297.db2.gz PFSMUWHIKLIBNS-UHFFFAOYSA-N 0 0 191.296 0.392 10 0 ACAERN CCn1nncc1N[C@H](C)[C@H](C)CO 300962547 572180341 /nfs/dbraw/zinc/18/03/41/572180341.db2.gz PQGHEDKTCHRBQZ-HTQZYQBOSA-N 0 0 198.270 0.727 10 0 ACAERN Cc1cn2c(c1CCO)OCC2 84284044 572180511 /nfs/dbraw/zinc/18/05/11/572180511.db2.gz TUPLLRGBVCDNPD-UHFFFAOYSA-N 0 0 167.208 0.724 10 0 ACAERN O=C1NCC2(CCCCCC2)NC1=O 35653687 572180592 /nfs/dbraw/zinc/18/05/92/572180592.db2.gz YLSSSRCKWJJJQR-UHFFFAOYSA-N 0 0 196.250 0.325 10 0 ACAERN CC[C@H]1OCC[C@H]1Cn1nnnc1N 234075222 572180705 /nfs/dbraw/zinc/18/07/05/572180705.db2.gz OFLCCUHLJQRKRL-NKWVEPMBSA-N 0 0 197.242 0.070 10 0 ACAERN CC[C@H](O)[C@H](O)c1cnccn1 234073418 572180709 /nfs/dbraw/zinc/18/07/09/572180709.db2.gz JAJHRQFSLHCKTC-JGVFFNPUSA-N 0 0 168.196 0.281 10 0 ACAERN CC[C@H]1OCC[C@H]1Cn1cc[nH]c1=O 234073896 572180875 /nfs/dbraw/zinc/18/08/75/572180875.db2.gz IJTJXWCDDCBURC-DTWKUNHWSA-N 0 0 196.250 0.992 10 0 ACAERN CC(C)N1CCCn2ncnc21 687790267 572181126 /nfs/dbraw/zinc/18/11/26/572181126.db2.gz FJMLMFPDLVELEK-UHFFFAOYSA-N 0 0 166.228 0.897 10 0 ACAERN CC[C@H](O)[C@H](O)c1cnn(C)c1 234073451 572181128 /nfs/dbraw/zinc/18/11/28/572181128.db2.gz COCOSHSHGVSRHS-JGVFFNPUSA-N 0 0 170.212 0.224 10 0 ACAERN Cc1nnc(SCCCO)n1C 70130613 572181132 /nfs/dbraw/zinc/18/11/32/572181132.db2.gz ONESBNXTZMYBRH-UHFFFAOYSA-N 0 0 187.268 0.598 10 0 ACAERN CCC(=O)[C@@H](C)N1CCC[C@@H]1C(N)=O 82947284 572181224 /nfs/dbraw/zinc/18/12/24/572181224.db2.gz MBFFNOJMNOWINX-HTQZYQBOSA-N 0 0 198.266 0.304 10 0 ACAERN COC(=O)c1coc(COC(C)=O)n1 113628211 572181245 /nfs/dbraw/zinc/18/12/45/572181245.db2.gz MNPNIRUVGYEURQ-UHFFFAOYSA-N 0 0 199.162 0.524 10 0 ACAERN CCn1nncc1N[C@@H](C)[C@H](C)CO 300962552 572181546 /nfs/dbraw/zinc/18/15/46/572181546.db2.gz PQGHEDKTCHRBQZ-SFYZADRCSA-N 0 0 198.270 0.727 10 0 ACAERN CCn1nncc1N[C@H](C)[C@@H](C)CO 300962549 572181579 /nfs/dbraw/zinc/18/15/79/572181579.db2.gz PQGHEDKTCHRBQZ-JGVFFNPUSA-N 0 0 198.270 0.727 10 0 ACAERN CCSCCCNC(=S)NN 300963254 572181615 /nfs/dbraw/zinc/18/16/15/572181615.db2.gz QTXAFKCCXKSJCB-UHFFFAOYSA-N 0 0 193.341 0.467 10 0 ACAERN CC[C@H](O)[C@H](O)c1cncnc1 234073432 572181646 /nfs/dbraw/zinc/18/16/46/572181646.db2.gz LUVQYGKWOCSAAZ-JGVFFNPUSA-N 0 0 168.196 0.281 10 0 ACAERN COC(=O)C=CNCC(C)(C)CO 393347151 572181842 /nfs/dbraw/zinc/18/18/42/572181842.db2.gz ITGTWYNHFSBPAG-PLNGDYQASA-N 0 0 187.239 0.281 10 0 ACAERN CCC(=O)[C@H](C)N(C)CC(=O)NC 82947307 572181829 /nfs/dbraw/zinc/18/18/29/572181829.db2.gz OSIOEKQQCZOFIW-ZETCQYMHSA-N 0 0 186.255 0.032 10 0 ACAERN OCCSCc1cnccn1 35611772 572181862 /nfs/dbraw/zinc/18/18/62/572181862.db2.gz HZBWVGDHWBNTRU-UHFFFAOYSA-N 0 0 170.237 0.702 10 0 ACAERN CCC(F)(F)C[C@H]([NH3+])C(=O)[O-] 113628265 572181888 /nfs/dbraw/zinc/18/18/88/572181888.db2.gz IIYLENDVDNQVHU-BYPYZUCNSA-N 0 0 167.155 0.834 10 0 ACAERN CCCCN(C)C(N)=S 19283115 572181918 /nfs/dbraw/zinc/18/19/18/572181918.db2.gz UCCLEKMDDJPHLG-UHFFFAOYSA-N 0 0 146.259 0.962 10 0 ACAERN CCCCCN1C(=O)CNC(=O)[C@@H]1C 82958636 572184115 /nfs/dbraw/zinc/18/41/15/572184115.db2.gz GSCJOTBGOQNRJY-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN Cc1nc(C)c(C)c(CCO)n1 84285252 572182032 /nfs/dbraw/zinc/18/20/32/572182032.db2.gz SRAAQTQECWIZQK-UHFFFAOYSA-N 0 0 166.224 0.937 10 0 ACAERN CCC(=O)[C@H](C)N1CCN(CC)CC1 82946712 572182072 /nfs/dbraw/zinc/18/20/72/572182072.db2.gz KALHVOIGXCUUTC-JTQLQIEISA-N 0 0 198.310 0.992 10 0 ACAERN CCC(=O)[C@@H](C)N1CCN(CC)CC1 82946710 572182096 /nfs/dbraw/zinc/18/20/96/572182096.db2.gz KALHVOIGXCUUTC-SNVBAGLBSA-N 0 0 198.310 0.992 10 0 ACAERN CC(C)C[C@H]([NH2+]C[C@@H](C)O)C(=O)[O-] 43443713 572182126 /nfs/dbraw/zinc/18/21/26/572182126.db2.gz STGQTWYPCJDXJU-SFYZADRCSA-N 0 0 189.255 0.456 10 0 ACAERN CC[C@]1(C)NC(=O)N(C[C@H]2CO2)C1=O 19267973 572182377 /nfs/dbraw/zinc/18/23/77/572182377.db2.gz OBJRGYWIAPXBPO-RCOVLWMOSA-N 0 0 198.222 0.106 10 0 ACAERN O=C1O[C@H](CO)c2ccccc21 35784153 572182312 /nfs/dbraw/zinc/18/23/12/572182312.db2.gz VHNPUSDRWNRJOU-MRVPVSSYSA-N 0 0 164.160 0.890 10 0 ACAERN CNC(=O)[C@@]1(O)CC=CCC1 35784118 572182373 /nfs/dbraw/zinc/18/23/73/572182373.db2.gz ZOZDHLDOELREGZ-MRVPVSSYSA-N 0 0 155.197 0.204 10 0 ACAERN CCC(=O)[C@@H](C)N(C)CC(=O)NC 82947305 572182435 /nfs/dbraw/zinc/18/24/35/572182435.db2.gz OSIOEKQQCZOFIW-SSDOTTSWSA-N 0 0 186.255 0.032 10 0 ACAERN COc1oncc1C[C@H](C)O 84287586 572182561 /nfs/dbraw/zinc/18/25/61/572182561.db2.gz GZVIRVADOKZFSZ-YFKPBYRVSA-N 0 0 157.169 0.607 10 0 ACAERN CCC(=O)[C@H](C)N1CCC[C@@H]1C(N)=O 82947287 572182634 /nfs/dbraw/zinc/18/26/34/572182634.db2.gz MBFFNOJMNOWINX-JGVFFNPUSA-N 0 0 198.266 0.304 10 0 ACAERN CCn1cc(NC(=O)CC(C)=O)cn1 35781325 572182655 /nfs/dbraw/zinc/18/26/55/572182655.db2.gz YUBNDFJHJWLABP-UHFFFAOYSA-N 0 0 195.222 0.821 10 0 ACAERN COC(C[NH2+]Cc1cn[nH]c1)OC 70159928 572182765 /nfs/dbraw/zinc/18/27/65/572182765.db2.gz GCNHWHNTDDXEDJ-UHFFFAOYSA-N 0 0 185.227 0.118 10 0 ACAERN C[C@@H]([NH3+])c1cccnc1OCCCO 235172213 572183025 /nfs/dbraw/zinc/18/30/25/572183025.db2.gz PLORDIYJFKZCJZ-MRVPVSSYSA-N 0 0 196.250 0.863 10 0 ACAERN CCC[C@H]1C(=O)NCC(=O)N1CCC 82958806 572183798 /nfs/dbraw/zinc/18/37/98/572183798.db2.gz KDRYANHJEZHPMZ-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN Cc1ccc(C[NH2+]CC(N)=O)cc1F 70159252 572183114 /nfs/dbraw/zinc/18/31/14/572183114.db2.gz SISZYHNISGCSED-UHFFFAOYSA-N 0 0 196.225 0.709 10 0 ACAERN COc1oncc1CCO 84284621 572183135 /nfs/dbraw/zinc/18/31/35/572183135.db2.gz MBPGBLBLCSXWMK-UHFFFAOYSA-N 0 0 143.142 0.218 10 0 ACAERN Cc1cc(NC(N)=O)on1 19277416 572183211 /nfs/dbraw/zinc/18/32/11/572183211.db2.gz IRGQIZLNNYOHMC-UHFFFAOYSA-N 0 0 141.130 0.474 10 0 ACAERN CNC(=O)NC[C@@H](CO)CC(C)C 388667137 572183220 /nfs/dbraw/zinc/18/32/20/572183220.db2.gz WYZQNWJXTAAMRR-QMMMGPOBSA-N 0 0 188.271 0.570 10 0 ACAERN CCCCC(=O)N[C@H]1CCC(=O)NC1 70162449 572183302 /nfs/dbraw/zinc/18/33/02/572183302.db2.gz GJALEGMNTGPCDH-QMMMGPOBSA-N 0 0 198.266 0.571 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCNc2sccc21 84256607 572183353 /nfs/dbraw/zinc/18/33/53/572183353.db2.gz ADABNVFNRWAKJL-MRVPVSSYSA-N 0 0 198.247 0.802 10 0 ACAERN N[C@]1(C(=O)OCC2CC2)CCOC1 82963120 572183444 /nfs/dbraw/zinc/18/34/44/572183444.db2.gz BBFTWZKMHBJMJH-SECBINFHSA-N 0 0 185.223 0.057 10 0 ACAERN CCCCCN1CC(=O)N[C@@H](C)C1=O 82959228 572183489 /nfs/dbraw/zinc/18/34/89/572183489.db2.gz NXFMLDRLQXWZAN-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN COCC[C@@H](C)Nc1cnnn1C 300965820 572183499 /nfs/dbraw/zinc/18/34/99/572183499.db2.gz QBRQCYKZIIJQKH-SSDOTTSWSA-N 0 0 184.243 0.652 10 0 ACAERN CCC(=O)[C@H](C)[S@@](=O)CCOC 82954430 572183502 /nfs/dbraw/zinc/18/35/02/572183502.db2.gz PBFLYKFJCZTMKG-JVXZTZIISA-N 0 0 192.280 0.749 10 0 ACAERN CCOCC[NH2+]CC(OC)OC 70159837 572183509 /nfs/dbraw/zinc/18/35/09/572183509.db2.gz CKFZAFBKQSIRSJ-UHFFFAOYSA-N 0 0 177.244 0.231 10 0 ACAERN CC[C@](C)(O)[C@@H](O)[C@@H]1CCOC1 234079284 572183600 /nfs/dbraw/zinc/18/36/00/572183600.db2.gz OFBVABABYOWJAD-VGMNWLOBSA-N 0 0 174.240 0.545 10 0 ACAERN CC(C)Cc1noc([C@@H](N)[C@@H](C)O)n1 19232012 572183608 /nfs/dbraw/zinc/18/36/08/572183608.db2.gz DZDSSKVCQFCOKW-SVRRBLITSA-N 0 0 199.254 0.649 10 0 ACAERN CC[C@@H](C)[C@@H]1NC(=O)C[C@@H](C)NC1=O 82960509 572183610 /nfs/dbraw/zinc/18/36/10/572183610.db2.gz FBUPRMHDZIUSNJ-BHNWBGBOSA-N 0 0 198.266 0.426 10 0 ACAERN COc1ncc(N)n1C 84232794 572183642 /nfs/dbraw/zinc/18/36/42/572183642.db2.gz ZPCJEWYQLREKTF-UHFFFAOYSA-N 0 0 127.147 0.011 10 0 ACAERN CCCN(CC(F)(F)F)C(N)N=N 82955349 572183667 /nfs/dbraw/zinc/18/36/67/572183667.db2.gz DRHLHCQLYPLXEF-UHFFFAOYSA-N 0 0 198.192 0.659 10 0 ACAERN O=c1cc(OCCCCCO)cn[nH]1 300964373 572183676 /nfs/dbraw/zinc/18/36/76/572183676.db2.gz VXMSIQYKUZVIJI-UHFFFAOYSA-N 0 0 198.222 0.311 10 0 ACAERN CC[C@H](C)OC(=O)[C@@]1(N)CCOC1 82963116 572183720 /nfs/dbraw/zinc/18/37/20/572183720.db2.gz ASUKEVXDTWLYPH-IONNQARKSA-N 0 0 187.239 0.446 10 0 ACAERN CCC(=O)[C@H](C)[S@](=O)CCOC 82954432 572183844 /nfs/dbraw/zinc/18/38/44/572183844.db2.gz PBFLYKFJCZTMKG-MADCSZMMSA-N 0 0 192.280 0.749 10 0 ACAERN COC(C[NH2+]C[C@@H]1CCCO1)OC 70159849 572183862 /nfs/dbraw/zinc/18/38/62/572183862.db2.gz JTMKAXNKCBLUKK-QMMMGPOBSA-N 0 0 189.255 0.374 10 0 ACAERN Cn1cnc(Cl)c(C=O)c1=O 35784190 572184000 /nfs/dbraw/zinc/18/40/00/572184000.db2.gz XTQSGRLRFAKFHA-UHFFFAOYSA-N 0 0 172.571 0.246 10 0 ACAERN C[C@H]1COCC[N@H+]1C[C@@H](C)C(=O)[O-] 35777126 572184015 /nfs/dbraw/zinc/18/40/15/572184015.db2.gz HIZQCOCCAJDFGW-SFYZADRCSA-N 0 0 187.239 0.428 10 0 ACAERN O[C@H]1C[C@@H](O)CN(C/C=C\Cl)C1 379339145 572184048 /nfs/dbraw/zinc/18/40/48/572184048.db2.gz XUWPGYOKLPNJSK-VMPVEFHESA-N 0 0 191.658 0.166 10 0 ACAERN CCC(=O)[C@@H](C)[S@](=O)CCOC 82954431 572184082 /nfs/dbraw/zinc/18/40/82/572184082.db2.gz PBFLYKFJCZTMKG-KRTXAFLBSA-N 0 0 192.280 0.749 10 0 ACAERN Cc1ccc(N[C@H](C)C(N)=O)c(N)c1 35793999 572185762 /nfs/dbraw/zinc/18/57/62/572185762.db2.gz IVAJQYOLKYIBIZ-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN N[C@@]1(C(=O)OCC2CC2)CCOC1 82963119 572184138 /nfs/dbraw/zinc/18/41/38/572184138.db2.gz BBFTWZKMHBJMJH-VIFPVBQESA-N 0 0 185.223 0.057 10 0 ACAERN CC(C)(O)CCCCC(N)=O 112934005 572184120 /nfs/dbraw/zinc/18/41/20/572184120.db2.gz MTEGTZNUQDWVAF-UHFFFAOYSA-N 0 0 159.229 0.803 10 0 ACAERN CCCCCN1CC(=O)NCC1=O 82956102 572184200 /nfs/dbraw/zinc/18/42/00/572184200.db2.gz WNLBEBRCXOCJSO-UHFFFAOYSA-N 0 0 184.239 0.135 10 0 ACAERN CON(C)C(=O)/C=C/c1ccnn1C 70154685 572184251 /nfs/dbraw/zinc/18/42/51/572184251.db2.gz UWTZBEQZPMSCHJ-SNAWJCMRSA-N 0 0 195.222 0.453 10 0 ACAERN C[C@H](CC(=O)[O-])[NH+]1CCSCC1 35752214 572184255 /nfs/dbraw/zinc/18/42/55/572184255.db2.gz QXWBRASWTCYYBY-SSDOTTSWSA-N 0 0 189.280 0.898 10 0 ACAERN CCCCN1CC(=O)N[C@H](CC)C1=O 82959459 572184295 /nfs/dbraw/zinc/18/42/95/572184295.db2.gz GFQHOWDJSCZLLJ-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN COCC[C@H](C)Nc1cnnn1C 300965823 572184334 /nfs/dbraw/zinc/18/43/34/572184334.db2.gz QBRQCYKZIIJQKH-ZETCQYMHSA-N 0 0 184.243 0.652 10 0 ACAERN CCCCCCN1CC(=O)NCC1=O 82956098 572184343 /nfs/dbraw/zinc/18/43/43/572184343.db2.gz RLDQACROOGSKJP-UHFFFAOYSA-N 0 0 198.266 0.525 10 0 ACAERN CCCCCN1CC(=O)N[C@H](C)C1=O 82959227 572184406 /nfs/dbraw/zinc/18/44/06/572184406.db2.gz NXFMLDRLQXWZAN-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CCC(=O)[C@@H](C)[S@@](=O)CCOC 82954429 572184410 /nfs/dbraw/zinc/18/44/10/572184410.db2.gz PBFLYKFJCZTMKG-JMCQJSRRSA-N 0 0 192.280 0.749 10 0 ACAERN CC(=O)CC[NH+]1CCC(C(N)=O)CC1 70162163 572184448 /nfs/dbraw/zinc/18/44/48/572184448.db2.gz DXVNYNWTAFLWQB-UHFFFAOYSA-N 0 0 198.266 0.163 10 0 ACAERN CC[C@@H](C)[C@H]1NC(=O)C[C@@H](C)NC1=O 82960507 572184460 /nfs/dbraw/zinc/18/44/60/572184460.db2.gz FBUPRMHDZIUSNJ-ZXFLCMHBSA-N 0 0 198.266 0.426 10 0 ACAERN COc1ccc(CC(=O)CO)cc1F 71507669 572184528 /nfs/dbraw/zinc/18/45/28/572184528.db2.gz WQWCYOYIUYWRQW-UHFFFAOYSA-N 0 0 198.193 0.938 10 0 ACAERN CC(C)COC(=O)[C@]1(N)CCOC1 82963145 572184590 /nfs/dbraw/zinc/18/45/90/572184590.db2.gz WAGZTFOPUYYLGW-VIFPVBQESA-N 0 0 187.239 0.303 10 0 ACAERN COCCNS(=O)(=O)C(C)(C)C 70159931 572184619 /nfs/dbraw/zinc/18/46/19/572184619.db2.gz JVNJUTYFXJIZJL-UHFFFAOYSA-N 0 0 195.284 0.351 10 0 ACAERN CC[C@@H](C)OC(=O)[C@]1(N)CCOC1 82963113 572184654 /nfs/dbraw/zinc/18/46/54/572184654.db2.gz ASUKEVXDTWLYPH-APPZFPTMSA-N 0 0 187.239 0.446 10 0 ACAERN CCC[NH2+]C[C@H](C)C(=O)[O-] 35758262 572184659 /nfs/dbraw/zinc/18/46/59/572184659.db2.gz HVTNKKFNQQTRQU-LURJTMIESA-N 0 0 145.202 0.707 10 0 ACAERN COC(=O)CNCc1nccs1 70159382 572184679 /nfs/dbraw/zinc/18/46/79/572184679.db2.gz ILDXYMSFQLYFHE-UHFFFAOYSA-N 0 0 186.236 0.406 10 0 ACAERN C[C@H](C[N@@H+]1CCOC[C@H]1C)C(=O)[O-] 35777123 572184708 /nfs/dbraw/zinc/18/47/08/572184708.db2.gz HIZQCOCCAJDFGW-HTQZYQBOSA-N 0 0 187.239 0.428 10 0 ACAERN CCCCCN1C(=O)CNC(=O)[C@H]1C 82958635 572184729 /nfs/dbraw/zinc/18/47/29/572184729.db2.gz GSCJOTBGOQNRJY-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CCCCN1CC(=O)N[C@@H](CC)C1=O 82959460 572184741 /nfs/dbraw/zinc/18/47/41/572184741.db2.gz GFQHOWDJSCZLLJ-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN CCC[C@H](C)CN1CC(=O)NCC1=O 82956130 572184784 /nfs/dbraw/zinc/18/47/84/572184784.db2.gz YHUHXACJMCMGRE-QMMMGPOBSA-N 0 0 198.266 0.381 10 0 ACAERN CCC[C@@H](C)CN1CC(=O)NCC1=O 82956129 572184790 /nfs/dbraw/zinc/18/47/90/572184790.db2.gz YHUHXACJMCMGRE-MRVPVSSYSA-N 0 0 198.266 0.381 10 0 ACAERN CC(C)COC(=O)[C@@]1(N)CCOC1 82963146 572184844 /nfs/dbraw/zinc/18/48/44/572184844.db2.gz WAGZTFOPUYYLGW-SECBINFHSA-N 0 0 187.239 0.303 10 0 ACAERN CCCCC(=O)N[C@@H]1CCC(=O)NC1 70162448 572184887 /nfs/dbraw/zinc/18/48/87/572184887.db2.gz GJALEGMNTGPCDH-MRVPVSSYSA-N 0 0 198.266 0.571 10 0 ACAERN CCCC(=O)Cc1cnn(C)n1 393348118 572184901 /nfs/dbraw/zinc/18/49/01/572184901.db2.gz LOLVOHYOKOQEOP-UHFFFAOYSA-N 0 0 167.212 0.727 10 0 ACAERN CC[C@@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N1C 82956523 572185009 /nfs/dbraw/zinc/18/50/09/572185009.db2.gz DAWXCGWDIBAHIA-PRJMDXOYSA-N 0 0 198.266 0.378 10 0 ACAERN C[C@H](C[NH+]1CCC(O)CC1)C(=O)[O-] 35759246 572185122 /nfs/dbraw/zinc/18/51/22/572185122.db2.gz XPTFVBCSKXDMFB-SSDOTTSWSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@H](CC(=O)[O-])[N@H+](C)C1CC1 35752501 572185138 /nfs/dbraw/zinc/18/51/38/572185138.db2.gz OBYKBSDZJVRSDC-ZCFIWIBFSA-N 0 0 157.213 0.944 10 0 ACAERN COC(C[NH2+]C[C@H]1CCCO1)OC 70159850 572185148 /nfs/dbraw/zinc/18/51/48/572185148.db2.gz JTMKAXNKCBLUKK-MRVPVSSYSA-N 0 0 189.255 0.374 10 0 ACAERN CCCCCN1CCC(=O)NCC1=O 82959857 572185261 /nfs/dbraw/zinc/18/52/61/572185261.db2.gz UDOYSNABOXXMSL-UHFFFAOYSA-N 0 0 198.266 0.525 10 0 ACAERN CCC[C@@H]1NC(=O)CN(CCC)C1=O 82959402 572185276 /nfs/dbraw/zinc/18/52/76/572185276.db2.gz OLGYQDPLPWXXTD-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN COc1ccc(F)cc1CC(=O)CO 71507670 572185330 /nfs/dbraw/zinc/18/53/30/572185330.db2.gz UMVNDHHPFLAENM-UHFFFAOYSA-N 0 0 198.193 0.938 10 0 ACAERN CC[C@H](C)OC(=O)[C@]1(N)CCOC1 82963114 572185448 /nfs/dbraw/zinc/18/54/48/572185448.db2.gz ASUKEVXDTWLYPH-CBAPKCEASA-N 0 0 187.239 0.446 10 0 ACAERN Cc1oc([C@H]([NH3+])CO)cc1C(=O)[O-] 35874442 572185549 /nfs/dbraw/zinc/18/55/49/572185549.db2.gz PQZBCZKCGYHAGG-ZCFIWIBFSA-N 0 0 185.179 0.278 10 0 ACAERN CCOC(=O)[C@@]1(NC)CC[C@H]1C 393348948 572185570 /nfs/dbraw/zinc/18/55/70/572185570.db2.gz OVIRHOUBHBRZFA-VXNVDRBHSA-N 0 0 171.240 0.938 10 0 ACAERN CCOC(OCC)c1cn(C)nn1 82951598 572185590 /nfs/dbraw/zinc/18/55/90/572185590.db2.gz UATVPFJTRRYWEI-UHFFFAOYSA-N 0 0 185.227 0.887 10 0 ACAERN CC[C@@H](C)OC(=O)[C@@]1(N)CCOC1 82963115 572185596 /nfs/dbraw/zinc/18/55/96/572185596.db2.gz ASUKEVXDTWLYPH-VXNVDRBHSA-N 0 0 187.239 0.446 10 0 ACAERN CCCOC(=O)[C@@]1(N)CCOC1 82963108 572185599 /nfs/dbraw/zinc/18/55/99/572185599.db2.gz ROUJKYIOKPJBHF-MRVPVSSYSA-N 0 0 173.212 0.057 10 0 ACAERN CC[C@@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N1C 82956521 572185675 /nfs/dbraw/zinc/18/56/75/572185675.db2.gz DAWXCGWDIBAHIA-BWZBUEFSSA-N 0 0 198.266 0.378 10 0 ACAERN COCC[C@H]1CNC(=O)c2cccn21 35855019 572185720 /nfs/dbraw/zinc/18/57/20/572185720.db2.gz HNNRJILRFBFWQS-QMMMGPOBSA-N 0 0 194.234 0.809 10 0 ACAERN CCCOC(=O)[C@]1(N)CCOC1 82963107 572185751 /nfs/dbraw/zinc/18/57/51/572185751.db2.gz ROUJKYIOKPJBHF-QMMMGPOBSA-N 0 0 173.212 0.057 10 0 ACAERN CCC[C@@H]([NH2+]CCCOC)C(=O)[O-] 37754169 572185804 /nfs/dbraw/zinc/18/58/04/572185804.db2.gz OHGPTENLSGXREP-MRVPVSSYSA-N 0 0 189.255 0.866 10 0 ACAERN C[C@@H]1CC[C@@H](CO)N2C(=O)CC[C@@H]12 35822617 572185823 /nfs/dbraw/zinc/18/58/23/572185823.db2.gz KHMGKKWKQCEYRV-VGMNWLOBSA-N 0 0 183.251 0.768 10 0 ACAERN Cc1nc(CNCc2cnoc2)no1 687791648 572185852 /nfs/dbraw/zinc/18/58/52/572185852.db2.gz PDCGOKATFHTDKL-UHFFFAOYSA-N 0 0 194.194 0.656 10 0 ACAERN CN(C)c1ncccc1C(N)=S 19504046 572185860 /nfs/dbraw/zinc/18/58/60/572185860.db2.gz JTFOZKGGDMUXHR-UHFFFAOYSA-N 0 0 181.264 0.782 10 0 ACAERN COC(=O)CC[NH2+][C@@H](C)CC(=O)[O-] 37753095 572185865 /nfs/dbraw/zinc/18/58/65/572185865.db2.gz BMIOKDZZIRDYMP-LURJTMIESA-N 0 0 189.211 0.002 10 0 ACAERN CNC(=O)c1cccc(C(N)=S)c1 19486621 572185873 /nfs/dbraw/zinc/18/58/73/572185873.db2.gz DUWQFISFYWFPHW-UHFFFAOYSA-N 0 0 194.259 0.680 10 0 ACAERN CC[C@H](OC)[C@H](O)c1cnnn1CC 300966535 572185901 /nfs/dbraw/zinc/18/59/01/572185901.db2.gz ZEIUSQRRXUUTSY-DTWKUNHWSA-N 0 0 199.254 0.756 10 0 ACAERN Cc1cc(C)n(CC(N)=S)n1 19511295 572185926 /nfs/dbraw/zinc/18/59/26/572185926.db2.gz DKCWDVJWHHDNRU-UHFFFAOYSA-N 0 0 169.253 0.786 10 0 ACAERN CC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2=O 35822572 572185929 /nfs/dbraw/zinc/18/59/29/572185929.db2.gz QFXOQWKRZCCQEV-CSMHCCOUSA-N 0 0 166.176 0.693 10 0 ACAERN CC[C@@H](C)OCc1noc(CN)n1 300965475 572186060 /nfs/dbraw/zinc/18/60/60/572186060.db2.gz WCRIFZYELJRMRU-ZCFIWIBFSA-N 0 0 185.227 0.843 10 0 ACAERN Cc1ccc(N[C@@H](C)C(N)=O)c(N)c1 35793995 572186148 /nfs/dbraw/zinc/18/61/48/572186148.db2.gz IVAJQYOLKYIBIZ-ZETCQYMHSA-N 0 0 193.250 0.863 10 0 ACAERN CC(C)COCC(N)=S 19516617 572186168 /nfs/dbraw/zinc/18/61/68/572186168.db2.gz SUTBBDAPWPKFPF-UHFFFAOYSA-N 0 0 147.243 0.945 10 0 ACAERN CONC(=O)c1cccc(C=O)c1 35837240 572186176 /nfs/dbraw/zinc/18/61/76/572186176.db2.gz SCTDMRQBTAZKHM-UHFFFAOYSA-N 0 0 179.175 0.790 10 0 ACAERN CCn1nncc1N(C)C[C@H](C)O 300964999 572186205 /nfs/dbraw/zinc/18/62/05/572186205.db2.gz PYMNCVCYJBBKOA-ZETCQYMHSA-N 0 0 184.243 0.115 10 0 ACAERN COC(=O)CC[NH2+]CCCC(=O)[O-] 37753088 572186211 /nfs/dbraw/zinc/18/62/11/572186211.db2.gz BHGFYVMPTZLAGG-UHFFFAOYSA-N 0 0 189.211 0.004 10 0 ACAERN CCO[C@H](C)[C@]1(O)CCCC1=O 35874401 572186238 /nfs/dbraw/zinc/18/62/38/572186238.db2.gz ZQQLESIXCYMTKN-VXNVDRBHSA-N 0 0 172.224 0.896 10 0 ACAERN CCO[C@H](C)[C@@]1(O)CCCC1=O 35874403 572186249 /nfs/dbraw/zinc/18/62/49/572186249.db2.gz ZQQLESIXCYMTKN-APPZFPTMSA-N 0 0 172.224 0.896 10 0 ACAERN Cc1nccnc1[C@@H](C)[NH2+]CC(=O)[O-] 235177267 572186261 /nfs/dbraw/zinc/18/62/61/572186261.db2.gz WUHQXSXRSJBOMK-SSDOTTSWSA-N 0 0 195.222 0.520 10 0 ACAERN COC(=O)CC[NH2+][C@H](C)CC(=O)[O-] 37753096 572186267 /nfs/dbraw/zinc/18/62/67/572186267.db2.gz BMIOKDZZIRDYMP-ZCFIWIBFSA-N 0 0 189.211 0.002 10 0 ACAERN C[C@H]1CC=C[C@@](C)(O)[C@@H]1O 35854859 572186279 /nfs/dbraw/zinc/18/62/79/572186279.db2.gz RWBIPLGQWHLICN-XLPZGREQSA-N 0 0 142.198 0.694 10 0 ACAERN O=C(CCC(F)F)NCCCO 393349286 572186304 /nfs/dbraw/zinc/18/63/04/572186304.db2.gz NQCURVFTZIKMLQ-UHFFFAOYSA-N 0 0 181.182 0.530 10 0 ACAERN COC(OC)OC(C)=O 35837123 572186309 /nfs/dbraw/zinc/18/63/09/572186309.db2.gz PYXBXOJGGWLAKD-UHFFFAOYSA-N 0 0 134.131 0.126 10 0 ACAERN C[C@@H]1CCNC(=O)OC1 35904520 572186336 /nfs/dbraw/zinc/18/63/36/572186336.db2.gz YKQKQRGCQPCDSZ-RXMQYKEDSA-N 0 0 129.159 0.752 10 0 ACAERN C[C@H]1C[C@H]([N-]C(=O)C(F)(F)F)C[NH2+]1 207306831 572186392 /nfs/dbraw/zinc/18/63/92/572186392.db2.gz HYZJRPMUKSYDKA-WHFBIAKZSA-N 0 0 196.172 0.415 10 0 ACAERN O=C1N=NC[C@@H](Cc2ccccc2)N1 35882015 572186400 /nfs/dbraw/zinc/18/64/00/572186400.db2.gz YSEXZJAWZUMNBJ-SECBINFHSA-N 0 0 189.218 0.896 10 0 ACAERN CC[C@@H](OC)[C@@H](O)c1cnnn1CC 300966532 572186512 /nfs/dbraw/zinc/18/65/12/572186512.db2.gz ZEIUSQRRXUUTSY-BDAKNGLRSA-N 0 0 199.254 0.756 10 0 ACAERN CCO[C@@H](C)[C@]1(O)CCCC1=O 35874400 572186518 /nfs/dbraw/zinc/18/65/18/572186518.db2.gz ZQQLESIXCYMTKN-IONNQARKSA-N 0 0 172.224 0.896 10 0 ACAERN CC[C@H](OC)[C@@H](O)c1cnnn1CC 300966539 572186539 /nfs/dbraw/zinc/18/65/39/572186539.db2.gz ZEIUSQRRXUUTSY-IUCAKERBSA-N 0 0 199.254 0.756 10 0 ACAERN CCn1nncc1N(C)C[C@@H](C)O 300964998 572186546 /nfs/dbraw/zinc/18/65/46/572186546.db2.gz PYMNCVCYJBBKOA-SSDOTTSWSA-N 0 0 184.243 0.115 10 0 ACAERN CC[C@H](O)[C@H]1CCOC(=O)N1 35904555 572186592 /nfs/dbraw/zinc/18/65/92/572186592.db2.gz VSTCTEMOHIWLLD-RITPCOANSA-N 0 0 159.185 0.256 10 0 ACAERN CC(C)(C)c1c(N)nc(N)nc1N 35822614 572186611 /nfs/dbraw/zinc/18/66/11/572186611.db2.gz AOCTXBGGCGPOKT-UHFFFAOYSA-N 0 0 181.243 0.521 10 0 ACAERN N[C@H](CCO)c1nc(C2CCC2)no1 83119997 572186645 /nfs/dbraw/zinc/18/66/45/572186645.db2.gz HZLCNMJTEOIXIE-SSDOTTSWSA-N 0 0 197.238 0.719 10 0 ACAERN CCO[C@@H](C)[C@@]1(O)CCCC1=O 35874402 572186657 /nfs/dbraw/zinc/18/66/57/572186657.db2.gz ZQQLESIXCYMTKN-CBAPKCEASA-N 0 0 172.224 0.896 10 0 ACAERN CC(C)NC(=O)CN1CCC(=O)CC1 19508384 572186671 /nfs/dbraw/zinc/18/66/71/572186671.db2.gz 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/nfs/dbraw/zinc/19/26/53/572192653.db2.gz LCDMDCHXGILFPD-SNAWJCMRSA-N 0 0 193.250 0.960 10 0 ACAERN CN1C(=O)CC(=O)[C@@H]1c1cnsc1 712930210 572192655 /nfs/dbraw/zinc/19/26/55/572192655.db2.gz JNOYPFCFWOXVCX-QMMMGPOBSA-N 0 0 196.231 0.615 10 0 ACAERN Cc1ncc(C[NH2+]CC(=O)[O-])s1 37797149 572192903 /nfs/dbraw/zinc/19/29/03/572192903.db2.gz NDHTWSWLBRGCEN-UHFFFAOYSA-N 0 0 186.236 0.626 10 0 ACAERN CC[C@@H]1CN(C(=O)CC(C)=O)CCO1 37790629 572193038 /nfs/dbraw/zinc/19/30/38/572193038.db2.gz PCRURZCHXROGRC-SECBINFHSA-N 0 0 199.250 0.603 10 0 ACAERN CN1C(=O)CC(=O)[C@H]1c1cnsc1 712930208 572193133 /nfs/dbraw/zinc/19/31/33/572193133.db2.gz JNOYPFCFWOXVCX-MRVPVSSYSA-N 0 0 196.231 0.615 10 0 ACAERN CC[C@](C)(O)[C@H](O)c1cccnc1N 234087944 572193216 /nfs/dbraw/zinc/19/32/16/572193216.db2.gz YTSVUUYHPFALKH-SCZZXKLOSA-N 0 0 196.250 0.858 10 0 ACAERN CCC[C@H]([NH3+])C(=O)[N-]OCC 83116788 572193951 /nfs/dbraw/zinc/19/39/51/572193951.db2.gz DZVSSHGJIXSKRV-LURJTMIESA-N 0 0 160.217 0.182 10 0 ACAERN CC[C@H]1N=C(c2ccncn2)NC1=O 234085029 572193287 /nfs/dbraw/zinc/19/32/87/572193287.db2.gz XGHXVPRPNITJPM-ZCFIWIBFSA-N 0 0 190.206 0.132 10 0 ACAERN COCC[C@H](NN)c1ccc(C)nc1 167966517 572193294 /nfs/dbraw/zinc/19/32/94/572193294.db2.gz KKBXXRKAIRVVKR-JTQLQIEISA-N 0 0 195.266 0.931 10 0 ACAERN CCNC(=O)CCNC(=O)[C@@H]1C[C@H]1C 70187350 572193376 /nfs/dbraw/zinc/19/33/76/572193376.db2.gz LWPSQHZWHZSNAG-HTQZYQBOSA-N 0 0 198.266 0.285 10 0 ACAERN COCC(=O)[C@H]1C[NH+]2CCC1CC2 43504973 572193403 /nfs/dbraw/zinc/19/34/03/572193403.db2.gz GYAAVNWJIFQPAB-VIFPVBQESA-N 0 0 183.251 0.544 10 0 ACAERN Cn1[n-]c([C@@H]2CCC[NH2+]2)cc1=O 19685945 572193429 /nfs/dbraw/zinc/19/34/29/572193429.db2.gz KRSRLKFCDOIARK-LURJTMIESA-N 0 0 167.212 0.138 10 0 ACAERN Nc1ccc(O)c(-n2nccn2)c1 249889489 572193447 /nfs/dbraw/zinc/19/34/47/572193447.db2.gz CBNGGINNHKDULO-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN CCc1nnc2n1N[C@@H](C)CS2 36150366 572193957 /nfs/dbraw/zinc/19/39/57/572193957.db2.gz NDLHOPGQNHSORM-YFKPBYRVSA-N 0 0 184.268 0.878 10 0 ACAERN Cn1[n-]c([C@H]2CCC[NH2+]2)cc1=O 19685947 572193493 /nfs/dbraw/zinc/19/34/93/572193493.db2.gz KRSRLKFCDOIARK-ZCFIWIBFSA-N 0 0 167.212 0.138 10 0 ACAERN CCCC[C@H](C)N1CC(=O)NCC1=O 83095032 572193571 /nfs/dbraw/zinc/19/35/71/572193571.db2.gz RHFFDAAAEIUIDU-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN CCCC[C@@H](C)N1CC(=O)NCC1=O 83095030 572193965 /nfs/dbraw/zinc/19/39/65/572193965.db2.gz RHFFDAAAEIUIDU-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CCOC(=O)CCC(=O)N1CCCC1 70199515 572193684 /nfs/dbraw/zinc/19/36/84/572193684.db2.gz RTVVRMWMSPGHIJ-UHFFFAOYSA-N 0 0 199.250 0.952 10 0 ACAERN CC(C)[C@@H]1CSc2nncn2N1 36150972 572193741 /nfs/dbraw/zinc/19/37/41/572193741.db2.gz NFWGBRFEDKLXGV-LURJTMIESA-N 0 0 184.268 0.952 10 0 ACAERN CCC[C@]1(C(=O)[N-]OC)CC[NH2+]C1 83116506 572193816 /nfs/dbraw/zinc/19/38/16/572193816.db2.gz JMADEZPIHQHDHI-VIFPVBQESA-N 0 0 186.255 0.444 10 0 ACAERN CCCC[C@@H]([NH3+])C(=O)[N-]OCC 83116647 572193824 /nfs/dbraw/zinc/19/38/24/572193824.db2.gz IJCIAZYHMLJIHE-SSDOTTSWSA-N 0 0 174.244 0.572 10 0 ACAERN CC(=O)CC(=O)N1CCC[C@H](CO)C1 37790647 572193839 /nfs/dbraw/zinc/19/38/39/572193839.db2.gz PBQBOJJYEHAJLI-VIFPVBQESA-N 0 0 199.250 0.196 10 0 ACAERN CCO[N-]C(=O)[C@@](C)([NH3+])C1CC1 83116796 572193863 /nfs/dbraw/zinc/19/38/63/572193863.db2.gz LSOBWIGZWKRNAC-QMMMGPOBSA-N 0 0 172.228 0.182 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)N[C@H](C)CO 36166597 572193898 /nfs/dbraw/zinc/19/38/98/572193898.db2.gz MCSOSEWAEKPONB-RXMQYKEDSA-N 0 0 197.238 0.137 10 0 ACAERN CCC[C@@]1(C(=O)[N-]OC)CC[NH2+]C1 83116507 572194009 /nfs/dbraw/zinc/19/40/09/572194009.db2.gz JMADEZPIHQHDHI-SECBINFHSA-N 0 0 186.255 0.444 10 0 ACAERN Nc1ccccc1N[N+](=O)[O-] 112990477 572194012 /nfs/dbraw/zinc/19/40/12/572194012.db2.gz FYTRVVJHEWUARG-UHFFFAOYSA-N 0 0 153.141 0.872 10 0 ACAERN CCOC(=O)C[C@@H](C)NOC 83099501 572194030 /nfs/dbraw/zinc/19/40/30/572194030.db2.gz XKXQIVQVGNZIED-ZCFIWIBFSA-N 0 0 161.201 0.479 10 0 ACAERN CC(C)[C@H]1CSc2nncn2N1 36150976 572194072 /nfs/dbraw/zinc/19/40/72/572194072.db2.gz NFWGBRFEDKLXGV-ZCFIWIBFSA-N 0 0 184.268 0.952 10 0 ACAERN CCON[C@@H](CC)C(=O)OCC 83116222 572194078 /nfs/dbraw/zinc/19/40/78/572194078.db2.gz ZIGFAZYSXFFTAP-ZETCQYMHSA-N 0 0 175.228 0.869 10 0 ACAERN CCONCCCC(=O)N(C)C 83116268 572194082 /nfs/dbraw/zinc/19/40/82/572194082.db2.gz BEZVJGIXBFTJOP-UHFFFAOYSA-N 0 0 174.244 0.396 10 0 ACAERN CCONC[C@H](O)C(F)(F)F 83116201 572194105 /nfs/dbraw/zinc/19/41/05/572194105.db2.gz VURGIZNTBQOFKO-BYPYZUCNSA-N 0 0 173.134 0.451 10 0 ACAERN c1nnc2n1N[C@@H]1CCC[C@@H]1S2 36151423 572194150 /nfs/dbraw/zinc/19/41/50/572194150.db2.gz JUVWPYFKTOTGKI-RITPCOANSA-N 0 0 182.252 0.848 10 0 ACAERN CCO[N-]C(=O)[C@H]([NH3+])[C@H](C)CC 83116782 572194233 /nfs/dbraw/zinc/19/42/33/572194233.db2.gz LGDNJNLFPMJXSU-RNFRBKRXSA-N 0 0 174.244 0.428 10 0 ACAERN CCC[C@@H]([NH3+])C(=O)[N-]OCC 83116790 572194276 /nfs/dbraw/zinc/19/42/76/572194276.db2.gz DZVSSHGJIXSKRV-ZCFIWIBFSA-N 0 0 160.217 0.182 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])c1c(C)n[nH]c1C 83116949 572194637 /nfs/dbraw/zinc/19/46/37/572194637.db2.gz DPKDLHVIOLWOAV-QMMMGPOBSA-N 0 0 197.238 0.762 10 0 ACAERN Cc1nnc2n1N[C@@H](C)CS2 36150360 572194530 /nfs/dbraw/zinc/19/45/30/572194530.db2.gz GFYBNYGIESATNY-BYPYZUCNSA-N 0 0 170.241 0.624 10 0 ACAERN CCC[C@@H](CC)N1CC(=O)NCC1=O 83095025 572194536 /nfs/dbraw/zinc/19/45/36/572194536.db2.gz KPMLZKZNZUXHAR-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CCOC(=O)CCC(=O)NC 70204512 572194565 /nfs/dbraw/zinc/19/45/65/572194565.db2.gz UQOAFNXHPOWDAH-UHFFFAOYSA-N 0 0 159.185 0.076 10 0 ACAERN CCONCc1cnn(CC)c1 83116234 572195186 /nfs/dbraw/zinc/19/51/86/572195186.db2.gz UIJDWBKRMOESHR-UHFFFAOYSA-N 0 0 169.228 0.944 10 0 ACAERN Cc1cnc(CCCO)o1 19726775 572194597 /nfs/dbraw/zinc/19/45/97/572194597.db2.gz BZOVPPFQPQIMCI-UHFFFAOYSA-N 0 0 141.170 0.908 10 0 ACAERN CCON[C@H](CC)C(=O)OCC 83116223 572194605 /nfs/dbraw/zinc/19/46/05/572194605.db2.gz ZIGFAZYSXFFTAP-SSDOTTSWSA-N 0 0 175.228 0.869 10 0 ACAERN CNCn1nncc1Br 214616072 572194640 /nfs/dbraw/zinc/19/46/40/572194640.db2.gz DTNSYPBPIIRLLY-UHFFFAOYSA-N 0 0 191.032 0.218 10 0 ACAERN c1nnc2n1N[C@@H]1CCC[C@H]1S2 36151429 572194652 /nfs/dbraw/zinc/19/46/52/572194652.db2.gz JUVWPYFKTOTGKI-PHDIDXHHSA-N 0 0 182.252 0.848 10 0 ACAERN CC[C@H]1CN(C(=O)CC(C)=O)CCO1 37790630 572195190 /nfs/dbraw/zinc/19/51/90/572195190.db2.gz PCRURZCHXROGRC-VIFPVBQESA-N 0 0 199.250 0.603 10 0 ACAERN CCOC(=O)C[C@H](C)NOC 83099502 572195191 /nfs/dbraw/zinc/19/51/91/572195191.db2.gz XKXQIVQVGNZIED-LURJTMIESA-N 0 0 161.201 0.479 10 0 ACAERN COCC[C@@H](NN)c1ccc(C)nc1 167966468 572194665 /nfs/dbraw/zinc/19/46/65/572194665.db2.gz KKBXXRKAIRVVKR-SNVBAGLBSA-N 0 0 195.266 0.931 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)NC[C@@H](C)O 36166583 572195192 /nfs/dbraw/zinc/19/51/92/572195192.db2.gz OUIOLYCWKFLSIR-RXMQYKEDSA-N 0 0 197.238 0.137 10 0 ACAERN CC(C)CCCN1CC(=O)NCC1=O 83095061 572194705 /nfs/dbraw/zinc/19/47/05/572194705.db2.gz YPZLXTXRHYJKFW-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN CCON[C@@H](C)CC(=O)OC 83116246 572194736 /nfs/dbraw/zinc/19/47/36/572194736.db2.gz LELYXZPKKURWOE-LURJTMIESA-N 0 0 161.201 0.479 10 0 ACAERN CC(=O)CC(=O)N1CCC[C@@H](CO)C1 37790648 572194739 /nfs/dbraw/zinc/19/47/39/572194739.db2.gz PBQBOJJYEHAJLI-SECBINFHSA-N 0 0 199.250 0.196 10 0 ACAERN CCONCCOCCOC 83116211 572194755 /nfs/dbraw/zinc/19/47/55/572194755.db2.gz BXZPWNJIQNXTKL-UHFFFAOYSA-N 0 0 163.217 0.191 10 0 ACAERN CCc1nnc2n1N[C@H](C)CS2 36150363 572194782 /nfs/dbraw/zinc/19/47/82/572194782.db2.gz NDLHOPGQNHSORM-RXMQYKEDSA-N 0 0 184.268 0.878 10 0 ACAERN CC[C@@](C[NH3+])(C(=O)[O-])C1CC1 234087304 572194832 /nfs/dbraw/zinc/19/48/32/572194832.db2.gz SHZPIOXRBWIZHD-QMMMGPOBSA-N 0 0 157.213 0.836 10 0 ACAERN CC[C@@H]1COCCN1C(=O)CC(C)=O 37790650 572194876 /nfs/dbraw/zinc/19/48/76/572194876.db2.gz PGHIOBRLQBDDIN-SECBINFHSA-N 0 0 199.250 0.603 10 0 ACAERN CONCCCC(=O)N(C)C 83099527 572194894 /nfs/dbraw/zinc/19/48/94/572194894.db2.gz HSTBGDMFTXYPAE-UHFFFAOYSA-N 0 0 160.217 0.006 10 0 ACAERN CCONC[C@H](C)C(=O)OCC 83116264 572194929 /nfs/dbraw/zinc/19/49/29/572194929.db2.gz WPQUJSJLTJHJED-ZETCQYMHSA-N 0 0 175.228 0.727 10 0 ACAERN CCO[N-]C(=O)[C@](C)([NH3+])C1CC1 83116795 572194972 /nfs/dbraw/zinc/19/49/72/572194972.db2.gz LSOBWIGZWKRNAC-MRVPVSSYSA-N 0 0 172.228 0.182 10 0 ACAERN CCOC(=O)CCC(=O)NC(C)C 70199507 572195041 /nfs/dbraw/zinc/19/50/41/572195041.db2.gz ASIKOPVFFYDPNX-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN CCONC[C@@H](C)C(=O)OCC 83116265 572195142 /nfs/dbraw/zinc/19/51/42/572195142.db2.gz WPQUJSJLTJHJED-SSDOTTSWSA-N 0 0 175.228 0.727 10 0 ACAERN CCONC[C@@H](O)C(F)(F)F 83116202 572195170 /nfs/dbraw/zinc/19/51/70/572195170.db2.gz VURGIZNTBQOFKO-SCSAIBSYSA-N 0 0 173.134 0.451 10 0 ACAERN C[C@H]1Nn2cnnc2S[C@@H]1C 36150563 572195466 /nfs/dbraw/zinc/19/54/66/572195466.db2.gz FPIVEQMFSDJAMG-RFZPGFLSSA-N 0 0 170.241 0.704 10 0 ACAERN CCCC[C@H]([NH3+])C(=O)[N-]OCC 83116646 572195573 /nfs/dbraw/zinc/19/55/73/572195573.db2.gz IJCIAZYHMLJIHE-ZETCQYMHSA-N 0 0 174.244 0.572 10 0 ACAERN c1nnc2n1N[C@H]1CCC[C@H]1S2 36151433 572195648 /nfs/dbraw/zinc/19/56/48/572195648.db2.gz JUVWPYFKTOTGKI-NTSWFWBYSA-N 0 0 182.252 0.848 10 0 ACAERN CCOC(=O)CCC(=O)NC1CC1 70199531 572195657 /nfs/dbraw/zinc/19/56/57/572195657.db2.gz CHFUSFVEJVOPDF-UHFFFAOYSA-N 0 0 185.223 0.608 10 0 ACAERN C[C@@H]1Nn2cnnc2S[C@@H]1C 36150566 572195728 /nfs/dbraw/zinc/19/57/28/572195728.db2.gz FPIVEQMFSDJAMG-CRCLSJGQSA-N 0 0 170.241 0.704 10 0 ACAERN CCONCCn1ccnc1C 83116260 572195729 /nfs/dbraw/zinc/19/57/29/572195729.db2.gz XYRGILSJHKAQAS-UHFFFAOYSA-N 0 0 169.228 0.733 10 0 ACAERN CONCc1ccccc1C(N)=O 83099559 572195735 /nfs/dbraw/zinc/19/57/35/572195735.db2.gz POLGFEVAGAKCPL-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN CONS(=O)(=O)CCC(C)C 83099381 572195784 /nfs/dbraw/zinc/19/57/84/572195784.db2.gz GJMRENASKWPRSQ-UHFFFAOYSA-N 0 0 181.257 0.513 10 0 ACAERN CCc1nnc2n1NCCS2 36153520 572195798 /nfs/dbraw/zinc/19/57/98/572195798.db2.gz QRCBKBQJSGUDKM-UHFFFAOYSA-N 0 0 170.241 0.490 10 0 ACAERN CCONS(=O)(=O)CC(C)C 83099418 572195873 /nfs/dbraw/zinc/19/58/73/572195873.db2.gz YTWCYWRSBMBAAD-UHFFFAOYSA-N 0 0 181.257 0.513 10 0 ACAERN CC[C@](C)(CO)Nc1nc(C)no1 234087290 572195896 /nfs/dbraw/zinc/19/58/96/572195896.db2.gz UOERSHCXFGLVMO-MRVPVSSYSA-N 0 0 185.227 0.951 10 0 ACAERN CCOC(=O)[C@@H](C)CNOC 83099525 572195913 /nfs/dbraw/zinc/19/59/13/572195913.db2.gz ZNTZIGBZAWCUAH-LURJTMIESA-N 0 0 161.201 0.337 10 0 ACAERN CCOC(=O)[C@H](CC)NOC 83099489 572195965 /nfs/dbraw/zinc/19/59/65/572195965.db2.gz VATVGJNWTIASSR-LURJTMIESA-N 0 0 161.201 0.479 10 0 ACAERN C=CC(=O)N(CCC)CCO 37830796 572195976 /nfs/dbraw/zinc/19/59/76/572195976.db2.gz OWMJBTZUVCDOSF-UHFFFAOYSA-N 0 0 157.213 0.403 10 0 ACAERN CCON[C@H](C)CC(=O)OC 83116247 572196015 /nfs/dbraw/zinc/19/60/15/572196015.db2.gz LELYXZPKKURWOE-ZCFIWIBFSA-N 0 0 161.201 0.479 10 0 ACAERN Fc1cccc(C2=NCCN2)n1 207338132 572196025 /nfs/dbraw/zinc/19/60/25/572196025.db2.gz IFBQHQLIJYIPLT-UHFFFAOYSA-N 0 0 165.171 0.571 10 0 ACAERN C[C@@H]1CSc2nncn2N1 36150351 572196035 /nfs/dbraw/zinc/19/60/35/572196035.db2.gz UYDCBMCDUGQGFJ-SCSAIBSYSA-N 0 0 156.214 0.316 10 0 ACAERN C[C@H]1CSc2nncn2N1 36150354 572196072 /nfs/dbraw/zinc/19/60/72/572196072.db2.gz UYDCBMCDUGQGFJ-BYPYZUCNSA-N 0 0 156.214 0.316 10 0 ACAERN O=S1(=O)CC[C@@H]2[C@@H](O)CCC[C@H]21 207336729 572195943 /nfs/dbraw/zinc/19/59/43/572195943.db2.gz KTQLEHSEQLQMSY-GJMOJQLCSA-N 0 0 190.264 0.335 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])c1c(C)n[nH]c1C 83116950 572196119 /nfs/dbraw/zinc/19/61/19/572196119.db2.gz DPKDLHVIOLWOAV-MRVPVSSYSA-N 0 0 197.238 0.762 10 0 ACAERN CCCOCCC(=O)NOC 83116838 572196122 /nfs/dbraw/zinc/19/61/22/572196122.db2.gz XMELNYABMQXECY-UHFFFAOYSA-N 0 0 161.201 0.481 10 0 ACAERN CONCCCn1ccnc1 83099488 572196149 /nfs/dbraw/zinc/19/61/49/572196149.db2.gz XWBOUBBJAYUKOM-UHFFFAOYSA-N 0 0 155.201 0.424 10 0 ACAERN CO[C@@H](C[C@@H]1CC(=O)NC1=O)C(C)C 386183739 572196164 /nfs/dbraw/zinc/19/61/64/572196164.db2.gz YNRVTHRCROBVNS-SFYZADRCSA-N 0 0 199.250 0.710 10 0 ACAERN CN[C@@H](C(=O)OC)c1c(C)n[nH]c1C 83116964 572196166 /nfs/dbraw/zinc/19/61/66/572196166.db2.gz OENUBNSVWLCOQB-MRVPVSSYSA-N 0 0 197.238 0.460 10 0 ACAERN CCONCCCC(=O)NC 83116278 572196168 /nfs/dbraw/zinc/19/61/68/572196168.db2.gz UDAXAWRYFVMIEB-UHFFFAOYSA-N 0 0 160.217 0.054 10 0 ACAERN CCCCS(=O)(=O)NOCC 83099408 572196191 /nfs/dbraw/zinc/19/61/91/572196191.db2.gz WRBPJJWMMULXRD-UHFFFAOYSA-N 0 0 181.257 0.657 10 0 ACAERN CCOC(=O)CCC(=O)N(C)C1CC1 70203727 572196329 /nfs/dbraw/zinc/19/63/29/572196329.db2.gz IASOLBFLTGDHNI-UHFFFAOYSA-N 0 0 199.250 0.951 10 0 ACAERN C1C[C@H](N2CCSC2)CO1 687712223 572196332 /nfs/dbraw/zinc/19/63/32/572196332.db2.gz JCCYFWXZVGDMCA-ZETCQYMHSA-N 0 0 159.254 0.782 10 0 ACAERN Cc1ccc2c(c1)CC(=O)NC2=O 36244049 572196441 /nfs/dbraw/zinc/19/64/41/572196441.db2.gz DEXMFSIQYZYIJJ-UHFFFAOYSA-N 0 0 175.187 0.808 10 0 ACAERN Cc1cc(N)c[nH+]c1N[C@H](C)C(=O)[O-] 36241403 572196461 /nfs/dbraw/zinc/19/64/61/572196461.db2.gz QWZLTUBKNPZZQL-ZCFIWIBFSA-N 0 0 195.222 0.857 10 0 ACAERN CCn1nncc1NC[C@@](C)(O)CC 300973551 572196585 /nfs/dbraw/zinc/19/65/85/572196585.db2.gz RAIKSCNRINGYDB-VIFPVBQESA-N 0 0 198.270 0.871 10 0 ACAERN Cc1cc(=O)n2cc(N)ccc2n1 36243939 572196735 /nfs/dbraw/zinc/19/67/35/572196735.db2.gz KAEYMTHQVGKEHR-UHFFFAOYSA-N 0 0 175.191 0.585 10 0 ACAERN Cc1cnc(NCC[NH+](C)C)c(N)c1 36226397 572196641 /nfs/dbraw/zinc/19/66/41/572196641.db2.gz XGPOQTRWRYCVQI-UHFFFAOYSA-N 0 0 194.282 0.946 10 0 ACAERN CC[C@H]1CCCN1c1nnc(CN)o1 234089162 572196655 /nfs/dbraw/zinc/19/66/55/572196655.db2.gz QYVFMFVUWGLYBA-ZETCQYMHSA-N 0 0 196.254 0.907 10 0 ACAERN Cc1nnc([C@@H](N)c2cccnc2)o1 19729505 572196706 /nfs/dbraw/zinc/19/67/06/572196706.db2.gz HYYMRDPQVWPPTD-QMMMGPOBSA-N 0 0 190.206 0.821 10 0 ACAERN C[C@@H](CO)CCCNc1cnnn1C 300973592 572196674 /nfs/dbraw/zinc/19/66/74/572196674.db2.gz RBQJRALAFKKFGL-MRVPVSSYSA-N 0 0 198.270 0.636 10 0 ACAERN Cc1cc[nH+]c(N[C@H](C)C(=O)[O-])c1N 36244825 572196783 /nfs/dbraw/zinc/19/67/83/572196783.db2.gz SYQPUDVKJBPUJB-ZCFIWIBFSA-N 0 0 195.222 0.857 10 0 ACAERN Cc1cccc[n+]1CCC(=O)[O-] 19773109 572196809 /nfs/dbraw/zinc/19/68/09/572196809.db2.gz ARGQLOJCBSCKOB-UHFFFAOYSA-O 0 0 166.200 0.757 10 0 ACAERN C=CC(=O)N(C)[C@H](C)COC 37832228 572196773 /nfs/dbraw/zinc/19/67/73/572196773.db2.gz LTYHSYOFPBNXDA-SSDOTTSWSA-N 0 0 157.213 0.666 10 0 ACAERN COCCNc1nc(C)cc(CO)n1 300974116 572196945 /nfs/dbraw/zinc/19/69/45/572196945.db2.gz XLGOCLFDHMCQIF-UHFFFAOYSA-N 0 0 197.238 0.336 10 0 ACAERN CO[C@@H](C[C@H]1CC(=O)NC1=O)C(C)C 386183742 572197130 /nfs/dbraw/zinc/19/71/30/572197130.db2.gz YNRVTHRCROBVNS-YUMQZZPRSA-N 0 0 199.250 0.710 10 0 ACAERN CCC[S@](=O)NCC 78221062 572197139 /nfs/dbraw/zinc/19/71/39/572197139.db2.gz MYYLOPZXDYXKDL-MRVPVSSYSA-N 0 0 135.232 0.670 10 0 ACAERN Cc1nnc([C@@H](N)c2ccncc2)o1 19729507 572197145 /nfs/dbraw/zinc/19/71/45/572197145.db2.gz SSNDMLPDRWUTJN-QMMMGPOBSA-N 0 0 190.206 0.821 10 0 ACAERN Cc1nn2cc(C=O)nc2s1 19767917 572197295 /nfs/dbraw/zinc/19/72/95/572197295.db2.gz SZFCOVKEOKNUIY-UHFFFAOYSA-N 0 0 167.193 0.912 10 0 ACAERN NOCCCc1ccccn1 19729377 572197305 /nfs/dbraw/zinc/19/73/05/572197305.db2.gz DYDZQXYLEMZFIB-UHFFFAOYSA-N 0 0 152.197 0.905 10 0 ACAERN Cc1ccc(N)c2nnc(C)n12 36242517 572197398 /nfs/dbraw/zinc/19/73/98/572197398.db2.gz ONWCBQYTYKIOHV-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN CCC[C@H](COC)CS(N)(=O)=O 83177769 572197463 /nfs/dbraw/zinc/19/74/63/572197463.db2.gz CIXSWFNGEQPEAV-SSDOTTSWSA-N 0 0 195.284 0.338 10 0 ACAERN Cc1cc(N)c[nH+]c1N[C@@H](C)C(=O)[O-] 36241401 572197489 /nfs/dbraw/zinc/19/74/89/572197489.db2.gz QWZLTUBKNPZZQL-LURJTMIESA-N 0 0 195.222 0.857 10 0 ACAERN CCSN 112998790 572197559 /nfs/dbraw/zinc/19/75/59/572197559.db2.gz WDSFCZDGCAXRDY-UHFFFAOYSA-N 0 0 77.152 0.613 10 0 ACAERN CC1=CC=CC2=NNC(=O)CN12 36240175 572197754 /nfs/dbraw/zinc/19/77/54/572197754.db2.gz URDMVQIFDDSINO-UHFFFAOYSA-N 0 0 163.180 0.205 10 0 ACAERN C1C[C@@H](N2CCSC2)CO1 687712222 572197797 /nfs/dbraw/zinc/19/77/97/572197797.db2.gz JCCYFWXZVGDMCA-SSDOTTSWSA-N 0 0 159.254 0.782 10 0 ACAERN Cc1nnc([C@H](N)c2cccnc2)o1 19729506 572198024 /nfs/dbraw/zinc/19/80/24/572198024.db2.gz HYYMRDPQVWPPTD-MRVPVSSYSA-N 0 0 190.206 0.821 10 0 ACAERN Cc1ccc(N)c(N[C@@H](C)C(=O)[O-])[nH+]1 36226422 572198034 /nfs/dbraw/zinc/19/80/34/572198034.db2.gz AZERVPBKDDEGDO-LURJTMIESA-N 0 0 195.222 0.857 10 0 ACAERN C/C=C\CNCc1nc(C)nn1C 689406734 572198070 /nfs/dbraw/zinc/19/80/70/572198070.db2.gz IBUHFXJFFOYMRH-PLNGDYQASA-N 0 0 180.255 0.789 10 0 ACAERN CCOC(=O)CCNc1cnnn1C 300972199 572198097 /nfs/dbraw/zinc/19/80/97/572198097.db2.gz QWWPITHWRQXEMW-UHFFFAOYSA-N 0 0 198.226 0.180 10 0 ACAERN C[C@H](O)CCN1CCSC1 687712234 572198131 /nfs/dbraw/zinc/19/81/31/572198131.db2.gz FPYSSDKFAZBMHS-ZETCQYMHSA-N 0 0 161.270 0.764 10 0 ACAERN Cc1cnc2c(c1)OCC(=O)N2C 112992632 572198138 /nfs/dbraw/zinc/19/81/38/572198138.db2.gz OLVAIEPQDMIROT-UHFFFAOYSA-N 0 0 178.191 0.745 10 0 ACAERN C[C@@H](O)CCN1CCSC1 687712233 572198148 /nfs/dbraw/zinc/19/81/48/572198148.db2.gz FPYSSDKFAZBMHS-SSDOTTSWSA-N 0 0 161.270 0.764 10 0 ACAERN Cc1nnc([C@H](N)c2ccccn2)o1 19729504 572198158 /nfs/dbraw/zinc/19/81/58/572198158.db2.gz QXBJWGJDCRQAJA-MRVPVSSYSA-N 0 0 190.206 0.821 10 0 ACAERN Nc1ccc(O)c(-n2ccnn2)c1 249916316 572198167 /nfs/dbraw/zinc/19/81/67/572198167.db2.gz SDTYOHUYCUKVME-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN Cc1cc(N)cn2cnnc12 36226183 572198206 /nfs/dbraw/zinc/19/82/06/572198206.db2.gz WJJAZMHZIFDUFC-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1cc[nH+]c(N[C@@H](C)C(=O)[O-])c1N 36244824 572199002 /nfs/dbraw/zinc/19/90/02/572199002.db2.gz SYQPUDVKJBPUJB-LURJTMIESA-N 0 0 195.222 0.857 10 0 ACAERN C[C@H](CO)CCCNc1cnnn1C 300973593 572198285 /nfs/dbraw/zinc/19/82/85/572198285.db2.gz RBQJRALAFKKFGL-QMMMGPOBSA-N 0 0 198.270 0.636 10 0 ACAERN C=CC(=O)N(CCO)CC(F)(F)F 37834830 572198297 /nfs/dbraw/zinc/19/82/97/572198297.db2.gz IKPKNNWKZHAUBS-UHFFFAOYSA-N 0 0 197.156 0.556 10 0 ACAERN Cc1cc(NN)sc1C(N)=O 36224425 572198308 /nfs/dbraw/zinc/19/83/08/572198308.db2.gz XMVXZFIXNYKMFM-UHFFFAOYSA-N 0 0 171.225 0.441 10 0 ACAERN C=CC(=O)N(C)[C@@H](C)COC 37832227 572198395 /nfs/dbraw/zinc/19/83/95/572198395.db2.gz LTYHSYOFPBNXDA-ZETCQYMHSA-N 0 0 157.213 0.666 10 0 ACAERN C=CC(=O)N(C)CC(=O)N(CC)CC 37832693 572198402 /nfs/dbraw/zinc/19/84/02/572198402.db2.gz DDVVGKJQSZEIOZ-UHFFFAOYSA-N 0 0 198.266 0.499 10 0 ACAERN C/C=C/CNCc1nc(C)nn1C 689406758 572198420 /nfs/dbraw/zinc/19/84/20/572198420.db2.gz IBUHFXJFFOYMRH-SNAWJCMRSA-N 0 0 180.255 0.789 10 0 ACAERN CCC[C@@H](COC)CS(N)(=O)=O 83177767 572198754 /nfs/dbraw/zinc/19/87/54/572198754.db2.gz CIXSWFNGEQPEAV-ZETCQYMHSA-N 0 0 195.284 0.338 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)c1c[nH]nc1N 234091034 572198788 /nfs/dbraw/zinc/19/87/88/572198788.db2.gz UECNMCHOTBMSGQ-FSPLSTOPSA-N 0 0 194.238 0.520 10 0 ACAERN C[NH2+]Cc1ncc(-c2cn(C)cn2)o1 234400668 572198832 /nfs/dbraw/zinc/19/88/32/572198832.db2.gz FGBSLSYYPVFVCV-UHFFFAOYSA-N 0 0 192.222 0.795 10 0 ACAERN CN(C)c1ccc2c(c1)NC(=O)[C@@H]2O 36194073 572198862 /nfs/dbraw/zinc/19/88/62/572198862.db2.gz YANRARWJWJIPSQ-SECBINFHSA-N 0 0 192.218 0.738 10 0 ACAERN Cc1ccc(N)c(N[C@H](C)C(=O)[O-])[nH+]1 36226423 572198918 /nfs/dbraw/zinc/19/89/18/572198918.db2.gz AZERVPBKDDEGDO-ZCFIWIBFSA-N 0 0 195.222 0.857 10 0 ACAERN Cc1c[nH+]c(N[C@@H](C)C(=O)[O-])c(N)c1 36226344 572198954 /nfs/dbraw/zinc/19/89/54/572198954.db2.gz FAPQHNLLTRWKFE-LURJTMIESA-N 0 0 195.222 0.857 10 0 ACAERN CCS(=O)(=O)N(C)[C@@H](C)COC 70228012 572200582 /nfs/dbraw/zinc/20/05/82/572200582.db2.gz LETJUNKEQAQZDF-ZETCQYMHSA-N 0 0 195.284 0.303 10 0 ACAERN Nc1nccc(OCCCCCO)n1 300974166 572199117 /nfs/dbraw/zinc/19/91/17/572199117.db2.gz XMZZUOFZFNMGKZ-UHFFFAOYSA-N 0 0 197.238 0.600 10 0 ACAERN O=c1[nH]ccnc1OCCCCCO 300973457 572199121 /nfs/dbraw/zinc/19/91/21/572199121.db2.gz XJBUFPOCLBWNSC-UHFFFAOYSA-N 0 0 198.222 0.724 10 0 ACAERN Cc1cc(N)c[nH+]c1NCCC(=O)[O-] 36241482 572199230 /nfs/dbraw/zinc/19/92/30/572199230.db2.gz WNEVVGULOMXTHE-UHFFFAOYSA-N 0 0 195.222 0.859 10 0 ACAERN Cc1ccc(N)c2nncn12 36242505 572199313 /nfs/dbraw/zinc/19/93/13/572199313.db2.gz AXMJOKNITVLFNO-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN CC1=CC=CN2CC(=O)NN=C12 36240180 572199347 /nfs/dbraw/zinc/19/93/47/572199347.db2.gz CWKZZUZMDOSTJH-UHFFFAOYSA-N 0 0 163.180 0.205 10 0 ACAERN COCCOc1ccc(NC=O)cn1 83145256 572199363 /nfs/dbraw/zinc/19/93/63/572199363.db2.gz XYJJXJVZNKPBAM-UHFFFAOYSA-N 0 0 196.206 0.675 10 0 ACAERN Cc1ccc(N)c(NCCC(=O)[O-])[nH+]1 36226468 572199366 /nfs/dbraw/zinc/19/93/66/572199366.db2.gz OUULDSDTZNMKSL-UHFFFAOYSA-N 0 0 195.222 0.859 10 0 ACAERN CCN[C@](C)(C(N)=O)c1nccs1 83143662 572199370 /nfs/dbraw/zinc/19/93/70/572199370.db2.gz VEYZDTJEAJJPCZ-MRVPVSSYSA-N 0 0 199.279 0.453 10 0 ACAERN COCCCN(C=O)CCOC 83144925 572199389 /nfs/dbraw/zinc/19/93/89/572199389.db2.gz GIYDVLOXPRDFBQ-UHFFFAOYSA-N 0 0 175.228 0.128 10 0 ACAERN CCC(=O)[C@H](C)NC(=O)COC 83151571 572202630 /nfs/dbraw/zinc/20/26/30/572202630.db2.gz UXAANSFXJLVDNP-LURJTMIESA-N 0 0 173.212 0.117 10 0 ACAERN CC1=CN2CC(=O)NN=C2C=C1 36240177 572199441 /nfs/dbraw/zinc/19/94/41/572199441.db2.gz WFHNZLFPQCGIRS-UHFFFAOYSA-N 0 0 163.180 0.205 10 0 ACAERN COCCN(C=O)[C@H]1CCSC1 83145070 572199461 /nfs/dbraw/zinc/19/94/61/572199461.db2.gz DRGLDIAADBACTH-QMMMGPOBSA-N 0 0 189.280 0.597 10 0 ACAERN CN(C)[C@@H](CNC=O)c1ccco1 83145037 572199478 /nfs/dbraw/zinc/19/94/78/572199478.db2.gz FSDRRCYPSVEGCD-QMMMGPOBSA-N 0 0 182.223 0.628 10 0 ACAERN CCONS(=O)(=O)CC1CC1 83140112 572199538 /nfs/dbraw/zinc/19/95/38/572199538.db2.gz RMQLILMFQSPMAM-UHFFFAOYSA-N 0 0 179.241 0.267 10 0 ACAERN CC[C@H](O)C(=O)C[C@H]1CCCO1 686230277 572199561 /nfs/dbraw/zinc/19/95/61/572199561.db2.gz CHOKCNPMGUICAR-SFYZADRCSA-N 0 0 172.224 0.896 10 0 ACAERN CCOC(=O)CN(C=O)C(C)C 83146031 572202897 /nfs/dbraw/zinc/20/28/97/572202897.db2.gz AFXLGYAYCOBNBU-UHFFFAOYSA-N 0 0 173.212 0.416 10 0 ACAERN COCCN(C=O)CC(C)C 83145026 572199651 /nfs/dbraw/zinc/19/96/51/572199651.db2.gz UIAZVYIWCXPVGY-UHFFFAOYSA-N 0 0 159.229 0.747 10 0 ACAERN CC[C@@H](C)[C@H](NC=O)C(=O)OC 83145332 572199677 /nfs/dbraw/zinc/19/96/77/572199677.db2.gz KHRYRXAYNUIBHU-RQJHMYQMSA-N 0 0 173.212 0.320 10 0 ACAERN CC[C@H](O)C(=O)N[C@H](C)C1CC1 393350930 572199680 /nfs/dbraw/zinc/19/96/80/572199680.db2.gz SMKVDGBSXQSQGU-SVRRBLITSA-N 0 0 171.240 0.672 10 0 ACAERN O=C([O-])C1([NH2+]CCCCF)CC1 393350926 572199701 /nfs/dbraw/zinc/19/97/01/572199701.db2.gz SMDRTOXPBBMXER-UHFFFAOYSA-N 0 0 175.203 0.943 10 0 ACAERN COC(=O)CCCN(C)C=O 83145374 572199704 /nfs/dbraw/zinc/19/97/04/572199704.db2.gz VABGGLQPPPJHRO-UHFFFAOYSA-N 0 0 159.185 0.028 10 0 ACAERN O=CNCCCOCC1CC1 83145088 572199722 /nfs/dbraw/zinc/19/97/22/572199722.db2.gz GUHXBXFYGYANIB-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN CCOC(=O)NC[C@@H]1CCOC1 70227764 572199762 /nfs/dbraw/zinc/19/97/62/572199762.db2.gz XJCUTHZAHALVTO-ZETCQYMHSA-N 0 0 173.212 0.769 10 0 ACAERN CCOC(=O)N(C)CCOC 70227434 572199794 /nfs/dbraw/zinc/19/97/94/572199794.db2.gz QBXWKPRKFVNRHA-UHFFFAOYSA-N 0 0 161.201 0.721 10 0 ACAERN CC[C@@H](O)C(=O)N[C@@H](C)C1CC1 393350929 572199821 /nfs/dbraw/zinc/19/98/21/572199821.db2.gz SMKVDGBSXQSQGU-POYBYMJQSA-N 0 0 171.240 0.672 10 0 ACAERN Cc1[nH+]c(N[C@@H](C)C(=O)[O-])ccc1N 36245039 572199873 /nfs/dbraw/zinc/19/98/73/572199873.db2.gz LBKMKHFBDCWTDE-LURJTMIESA-N 0 0 195.222 0.857 10 0 ACAERN CC(C)COC(=O)NCC(N)=S 39128575 572199898 /nfs/dbraw/zinc/19/98/98/572199898.db2.gz UDPWDRXSSQZPNV-UHFFFAOYSA-N 0 0 190.268 0.655 10 0 ACAERN N[C@H](c1cn[nH]n1)C(F)F 687712440 572206119 /nfs/dbraw/zinc/20/61/19/572206119.db2.gz MYDZNJCWBKNERI-GSVOUGTGSA-N 0 0 148.116 0.070 10 0 ACAERN CCS(=O)(=O)N1C[C@H]2CC[C@@H]1C2 70228042 572199944 /nfs/dbraw/zinc/19/99/44/572199944.db2.gz MOEYCEPSVKCBEI-JGVFFNPUSA-N 0 0 189.280 0.820 10 0 ACAERN CCCC(=O)O[C@@H](C)C[N+](=O)[O-] 393350789 572199961 /nfs/dbraw/zinc/19/99/61/572199961.db2.gz XVOPDJOVWDJNBJ-LURJTMIESA-N 0 0 175.184 0.995 10 0 ACAERN Cc1cc(N[C@@H](C)C(=O)[O-])[nH+]cc1N 36244962 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/nfs/dbraw/zinc/20/22/55/572202255.db2.gz PPVSSJOLRRBNAG-UHFFFAOYSA-N 0 0 195.284 0.338 10 0 ACAERN Cc1cc[nH+]c(NCCC(=O)[O-])c1N 36244871 572202258 /nfs/dbraw/zinc/20/22/58/572202258.db2.gz IFRPOKONJIURMP-UHFFFAOYSA-N 0 0 195.222 0.859 10 0 ACAERN COCCN(C=O)[C@@H](C)COC 83146181 572202270 /nfs/dbraw/zinc/20/22/70/572202270.db2.gz HTMBLEWYRMDNRW-QMMMGPOBSA-N 0 0 175.228 0.126 10 0 ACAERN C=COCCCNC(=O)COC 70224938 572203906 /nfs/dbraw/zinc/20/39/06/572203906.db2.gz AVCNWCUZQXHYPL-UHFFFAOYSA-N 0 0 173.212 0.299 10 0 ACAERN CCOC(=O)C1CCC(NC=O)CC1 83145575 572202275 /nfs/dbraw/zinc/20/22/75/572202275.db2.gz GYKWPJFTPNZVLF-UHFFFAOYSA-N 0 0 199.250 0.854 10 0 ACAERN CCOCCC(=O)N[C@@H](C)C(C)=O 83152548 572202311 /nfs/dbraw/zinc/20/23/11/572202311.db2.gz BJSYIAZGJUENKG-ZETCQYMHSA-N 0 0 187.239 0.507 10 0 ACAERN COC(=O)CNCCCCCCO 234533284 572202314 /nfs/dbraw/zinc/20/23/14/572202314.db2.gz ZLJLTWKEIUFNOS-UHFFFAOYSA-N 0 0 189.255 0.302 10 0 ACAERN OC1(C2CC2)CN(Cc2ccon2)C1 334683818 572202323 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83151590 572202415 /nfs/dbraw/zinc/20/24/15/572202415.db2.gz FWERJJKIKDDGLY-SFYZADRCSA-N 0 0 199.250 0.507 10 0 ACAERN CC(C)OCC[C@H]([NH3+])C(=O)[O-] 39058222 572202416 /nfs/dbraw/zinc/20/24/16/572202416.db2.gz KEWOOHRWEASFEP-LURJTMIESA-N 0 0 161.201 0.213 10 0 ACAERN CCCCS(=O)(=O)NCC(C)=O 83153587 572202430 /nfs/dbraw/zinc/20/24/30/572202430.db2.gz OQUHXOXWKOKLOL-UHFFFAOYSA-N 0 0 193.268 0.295 10 0 ACAERN CCC(=O)NCCC(C)=O 19782679 572202446 /nfs/dbraw/zinc/20/24/46/572202446.db2.gz PPDCFDMNNFUXBY-UHFFFAOYSA-N 0 0 143.186 0.492 10 0 ACAERN CSCCC(=O)NCC(C)=O 83151766 572202459 /nfs/dbraw/zinc/20/24/59/572202459.db2.gz DPWBNUOFDVMWFL-UHFFFAOYSA-N 0 0 175.253 0.445 10 0 ACAERN CCC(=O)[C@@H](C)NC(=O)CCOC 83151660 572202477 /nfs/dbraw/zinc/20/24/77/572202477.db2.gz IQWPLBJSKXLMRX-SSDOTTSWSA-N 0 0 187.239 0.507 10 0 ACAERN CCC(=O)[C@H](C)NC(=O)[C@@H]1CCOC1 83151588 572202524 /nfs/dbraw/zinc/20/25/24/572202524.db2.gz FWERJJKIKDDGLY-JGVFFNPUSA-N 0 0 199.250 0.507 10 0 ACAERN 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186.255 0.381 10 0 ACAERN CCC(=O)[C@@H](C)NC(=O)[C@@H]1CCCO1 83151560 572202669 /nfs/dbraw/zinc/20/26/69/572202669.db2.gz GFIVLGIPPUEFKY-APPZFPTMSA-N 0 0 199.250 0.649 10 0 ACAERN C[C@H](CO)CNCc1csnn1 83220181 572202671 /nfs/dbraw/zinc/20/26/71/572202671.db2.gz RQMPVNGYYTUEMJ-LURJTMIESA-N 0 0 187.268 0.256 10 0 ACAERN COC(=O)CNCC1(OC)CCC1 234532573 572202687 /nfs/dbraw/zinc/20/26/87/572202687.db2.gz HUSKDFSUJJWWOX-UHFFFAOYSA-N 0 0 187.239 0.318 10 0 ACAERN C[C@@H](CO)C[NH2+][C@H](C)CCC(=O)[O-] 83220240 572202702 /nfs/dbraw/zinc/20/27/02/572202702.db2.gz FWVHCIQTSLVMPJ-HTQZYQBOSA-N 0 0 189.255 0.458 10 0 ACAERN CCC(=O)[C@H](C)NC(=O)[C@@H]1CCCO1 83151561 572202707 /nfs/dbraw/zinc/20/27/07/572202707.db2.gz GFIVLGIPPUEFKY-CBAPKCEASA-N 0 0 199.250 0.649 10 0 ACAERN CCOCCC(=O)N[C@H](C)C(C)=O 83152550 572202725 /nfs/dbraw/zinc/20/27/25/572202725.db2.gz BJSYIAZGJUENKG-SSDOTTSWSA-N 0 0 187.239 0.507 10 0 ACAERN CCCNC(=O)NCC(=O)C(C)C 83153261 572202728 /nfs/dbraw/zinc/20/27/28/572202728.db2.gz 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CC[C@H](NCc1ncc[nH]1)C(=O)OC 83342687 572204256 /nfs/dbraw/zinc/20/42/56/572204256.db2.gz VUIDMYUKSKRBNU-ZETCQYMHSA-N 0 0 197.238 0.451 10 0 ACAERN C=COCCCNS(C)(=O)=O 70223733 572204261 /nfs/dbraw/zinc/20/42/61/572204261.db2.gz DCZKLNUIXQTBHV-UHFFFAOYSA-N 0 0 179.241 0.086 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CCN2CCC[C@H]12)C(=O)[O-] 43628185 572204298 /nfs/dbraw/zinc/20/42/98/572204298.db2.gz DICMEBGFUSFBKE-IWSPIJDZSA-N 0 0 198.266 0.286 10 0 ACAERN C[C@@H]([NH2+][C@H]1CCN2CCC[C@H]12)C(=O)[O-] 43628192 572204303 /nfs/dbraw/zinc/20/43/03/572204303.db2.gz DICMEBGFUSFBKE-HRDYMLBCSA-N 0 0 198.266 0.286 10 0 ACAERN c1nc(CNCc2cnoc2)no1 686230554 572204322 /nfs/dbraw/zinc/20/43/22/572204322.db2.gz MIVNHRUCNFBTJA-UHFFFAOYSA-N 0 0 180.167 0.347 10 0 ACAERN CC(C)[C@@H](NCc1cnoc1)C(N)=O 687793347 572204343 /nfs/dbraw/zinc/20/43/43/572204343.db2.gz JHDIFKMFUPLQTM-MRVPVSSYSA-N 0 0 197.238 0.274 10 0 ACAERN CCNC(=O)[C@@H](C)NC(=O)OCC 70224555 572204370 /nfs/dbraw/zinc/20/43/70/572204370.db2.gz JGQKEJXJKCPZQC-ZCFIWIBFSA-N 0 0 188.227 0.257 10 0 ACAERN CCCCNCC(=O)OC 19885653 572204392 /nfs/dbraw/zinc/20/43/92/572204392.db2.gz RCURUBANPMAFGS-UHFFFAOYSA-N 0 0 145.202 0.549 10 0 ACAERN CCN(C(=O)COC)[C@@H](C)COC 70226045 572204404 /nfs/dbraw/zinc/20/44/04/572204404.db2.gz GJSQIEYJLUHRCJ-QMMMGPOBSA-N 0 0 189.255 0.516 10 0 ACAERN CCNC(=O)[C@H](C)NC(=O)OCC 70224557 572204417 /nfs/dbraw/zinc/20/44/17/572204417.db2.gz JGQKEJXJKCPZQC-LURJTMIESA-N 0 0 188.227 0.257 10 0 ACAERN CCOCCCN[C@@H](C)C(=O)OC 43626595 572204485 /nfs/dbraw/zinc/20/44/85/572204485.db2.gz WLJFDNGMISVKRV-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN CCOC(=O)N[C@@H](C)COC 70223442 572204510 /nfs/dbraw/zinc/20/45/10/572204510.db2.gz KALGVTHPNWIDQN-LURJTMIESA-N 0 0 161.201 0.767 10 0 ACAERN CCN(CC(=O)NC(C)C)C(C)=O 70223928 572204613 /nfs/dbraw/zinc/20/46/13/572204613.db2.gz XLAVQKNGYRHAJA-UHFFFAOYSA-N 0 0 186.255 0.379 10 0 ACAERN CC(=O)[C@H](C)O[C@H]1CCOC1 687712307 572204650 /nfs/dbraw/zinc/20/46/50/572204650.db2.gz BPKLXDZNFGXTFB-YUMQZZPRSA-N 0 0 158.197 0.769 10 0 ACAERN CNc1ncn(C)c2ncnc1-2 36419843 572206274 /nfs/dbraw/zinc/20/62/74/572206274.db2.gz QJXVRUBWPZHDIC-UHFFFAOYSA-N 0 0 163.184 0.357 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1cnsc1 712934940 572204692 /nfs/dbraw/zinc/20/46/92/572204692.db2.gz AYDYNEXVGDRAOW-IYSWYEEDSA-N 0 0 182.248 0.993 10 0 ACAERN CCC(=O)NCCC(=O)N1CCCC1 70224125 572204731 /nfs/dbraw/zinc/20/47/31/572204731.db2.gz CNXAHRPNPNSBSR-UHFFFAOYSA-N 0 0 198.266 0.525 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1cnsc1 712934939 572204739 /nfs/dbraw/zinc/20/47/39/572204739.db2.gz AYDYNEXVGDRAOW-FSPLSTOPSA-N 0 0 182.248 0.993 10 0 ACAERN COC(=O)[C@H](C)NCC1CCC1 43626905 572204846 /nfs/dbraw/zinc/20/48/46/572204846.db2.gz TYVCKIIBHXZTRK-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@H](CO)C[NH2+]CCCC(=O)[O-] 83385813 572204863 /nfs/dbraw/zinc/20/48/63/572204863.db2.gz WGBKKQKAFUQHLB-ZETCQYMHSA-N 0 0 175.228 0.069 10 0 ACAERN CC1=N[C@@H](C(F)F)OC1=O 36419715 572206287 /nfs/dbraw/zinc/20/62/87/572206287.db2.gz CEVWGOYYCZJNBA-SCSAIBSYSA-N 0 0 149.096 0.595 10 0 ACAERN COC(OC)[C@H](N)C(F)F 687712456 572204963 /nfs/dbraw/zinc/20/49/63/572204963.db2.gz NLMXVTCDCGQGRK-GSVOUGTGSA-N 0 0 155.144 0.198 10 0 ACAERN COC(=O)[C@H](C)n1ccnc1 43626830 572205001 /nfs/dbraw/zinc/20/50/01/572205001.db2.gz HSUZCYNWDKTPDZ-LURJTMIESA-N 0 0 154.169 0.617 10 0 ACAERN C[C@@H](CO)C[NH2+]CCCC(=O)[O-] 83385814 572205025 /nfs/dbraw/zinc/20/50/25/572205025.db2.gz WGBKKQKAFUQHLB-SSDOTTSWSA-N 0 0 175.228 0.069 10 0 ACAERN CC[C@H](C)OCCC(N)=O 43639470 572205031 /nfs/dbraw/zinc/20/50/31/572205031.db2.gz PRWDDMFUMJSDMM-LURJTMIESA-N 0 0 145.202 0.677 10 0 ACAERN COC(=O)C[C@H]1O[C@@H](C)CC1=O 36419959 572206314 /nfs/dbraw/zinc/20/63/14/572206314.db2.gz GDERZANINIWXBH-CAHLUQPWSA-N 0 0 172.180 0.296 10 0 ACAERN CC[S@@](=O)[C@@H](C)C(=O)OC 43637403 572205082 /nfs/dbraw/zinc/20/50/82/572205082.db2.gz QOAVYRJYLNVFOX-RRAGMBSWSA-N 0 0 164.226 0.317 10 0 ACAERN CCCCOCCC(N)=O 43639458 572205180 /nfs/dbraw/zinc/20/51/80/572205180.db2.gz LUHSLKNIPILBEP-UHFFFAOYSA-N 0 0 145.202 0.679 10 0 ACAERN OCCOCc1ccncc1 140302627 572205183 /nfs/dbraw/zinc/20/51/83/572205183.db2.gz JQKDRCOUNOASEI-UHFFFAOYSA-N 0 0 153.181 0.591 10 0 ACAERN C/C(=C/C/C=C(\C)C(N)=O)C(N)=O 113021840 572205221 /nfs/dbraw/zinc/20/52/21/572205221.db2.gz HXYORIGKNOKFTR-XGXWUAJZSA-N 0 0 182.223 0.240 10 0 ACAERN O=CC(=O)Cc1ccco1 140311475 572205224 /nfs/dbraw/zinc/20/52/24/572205224.db2.gz HDAOWLGEWRJZNE-UHFFFAOYSA-N 0 0 138.122 0.590 10 0 ACAERN CC(=O)[C@H](C)O[C@@H]1CCOC1 687712305 572205266 /nfs/dbraw/zinc/20/52/66/572205266.db2.gz BPKLXDZNFGXTFB-JGVFFNPUSA-N 0 0 158.197 0.769 10 0 ACAERN CCOC(=O)NCc1ccnn1C 70226313 572205268 /nfs/dbraw/zinc/20/52/68/572205268.db2.gz FRKMGQZJUZDJDN-UHFFFAOYSA-N 0 0 183.211 0.666 10 0 ACAERN CC[C@@H](C)OCCC(N)=O 43639469 572205373 /nfs/dbraw/zinc/20/53/73/572205373.db2.gz PRWDDMFUMJSDMM-ZCFIWIBFSA-N 0 0 145.202 0.677 10 0 ACAERN CCCO[C@H](C)C(=O)OC 43626049 572205396 /nfs/dbraw/zinc/20/53/96/572205396.db2.gz KSTORXDPAMPRFG-ZCFIWIBFSA-N 0 0 146.186 0.975 10 0 ACAERN CCN([C@@H](C)COC)S(C)(=O)=O 70226563 572205412 /nfs/dbraw/zinc/20/54/12/572205412.db2.gz UALJTJOTMCROOQ-ZETCQYMHSA-N 0 0 195.284 0.303 10 0 ACAERN CC[S@](=O)[C@H](C)C(=O)OC 43637406 572205510 /nfs/dbraw/zinc/20/55/10/572205510.db2.gz QOAVYRJYLNVFOX-GPXNAGAYSA-N 0 0 164.226 0.317 10 0 ACAERN CC(C)CC[C@H]1C(=O)C=C([O-])[C@@H]1O 140315435 572205533 /nfs/dbraw/zinc/20/55/33/572205533.db2.gz ROCGRTTYGQZGMI-OIBJUYFYSA-N 0 0 184.235 0.942 10 0 ACAERN Nc1ccc(C(=O)c2ncc[nH]2)cn1 140299294 572205551 /nfs/dbraw/zinc/20/55/51/572205551.db2.gz HGPAGUONGGWATF-UHFFFAOYSA-N 0 0 188.190 0.618 10 0 ACAERN CCN([C@H](C)COC)S(C)(=O)=O 70226564 572205570 /nfs/dbraw/zinc/20/55/70/572205570.db2.gz UALJTJOTMCROOQ-SSDOTTSWSA-N 0 0 195.284 0.303 10 0 ACAERN CCCO[C@@H](C)C(=O)OC 43626048 572205578 /nfs/dbraw/zinc/20/55/78/572205578.db2.gz KSTORXDPAMPRFG-LURJTMIESA-N 0 0 146.186 0.975 10 0 ACAERN COC(=O)[C@@H](C)NCC1CCC1 43626907 572205601 /nfs/dbraw/zinc/20/56/01/572205601.db2.gz TYVCKIIBHXZTRK-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN Cc1cccnc1-c1noc(CN)n1 43616176 572205605 /nfs/dbraw/zinc/20/56/05/572205605.db2.gz JLIMXQRJPUITAA-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN CC(C)CC[C@@H]1C(=O)C=C([O-])[C@@H]1O 140315608 572205606 /nfs/dbraw/zinc/20/56/06/572205606.db2.gz ROCGRTTYGQZGMI-GMSGAONNSA-N 0 0 184.235 0.942 10 0 ACAERN CC(C)CC[C@@H]1C(=O)C=C([O-])[C@H]1O 140315281 572205652 /nfs/dbraw/zinc/20/56/52/572205652.db2.gz ROCGRTTYGQZGMI-XCBNKYQSSA-N 0 0 184.235 0.942 10 0 ACAERN CC(C)=CC(=O)NC[C@@H](C)CO 83215942 572205634 /nfs/dbraw/zinc/20/56/34/572205634.db2.gz QICOWCMGPMVGRZ-MRVPVSSYSA-N 0 0 171.240 0.697 10 0 ACAERN CC(C)CC[C@H]1C(=O)C=C([O-])[C@H]1O 140315128 572205676 /nfs/dbraw/zinc/20/56/76/572205676.db2.gz ROCGRTTYGQZGMI-XVKPBYJWSA-N 0 0 184.235 0.942 10 0 ACAERN COC(=O)C(=O)[C@H]1C[C@@H](C)CCC1=O 43651365 572205679 /nfs/dbraw/zinc/20/56/79/572205679.db2.gz UMEHYSPCXKHTSH-BQBZGAKWSA-N 0 0 198.218 0.734 10 0 ACAERN CC(C)O[C@@H]1C=C[C@@H](O)[C@H](CO)O1 140299562 572205692 /nfs/dbraw/zinc/20/56/92/572205692.db2.gz NMAGYGHDHYJFCW-VGMNWLOBSA-N 0 0 188.223 0.046 10 0 ACAERN COC(=O)[C@@H](C)n1ccnc1 43626832 572205731 /nfs/dbraw/zinc/20/57/31/572205731.db2.gz HSUZCYNWDKTPDZ-ZCFIWIBFSA-N 0 0 154.169 0.617 10 0 ACAERN CC(=O)NCc1nc(C(C)=O)c[nH]1 36404499 572206642 /nfs/dbraw/zinc/20/66/42/572206642.db2.gz DZMGLLFTIQPMJL-UHFFFAOYSA-N 0 0 181.195 0.248 10 0 ACAERN CC1(C)[C@@H](O)C=C[C@H]1O 36419615 572206647 /nfs/dbraw/zinc/20/66/47/572206647.db2.gz JOYXOBUEQVUAHJ-OLQVQODUSA-N 0 0 128.171 0.304 10 0 ACAERN Cc1oncc1C(=O)NC[C@@H](C)CO 83217843 572205762 /nfs/dbraw/zinc/20/57/62/572205762.db2.gz LZVBXCRQGYMTJD-ZCFIWIBFSA-N 0 0 198.222 0.341 10 0 ACAERN Cc1oncc1C(=O)NC[C@H](C)CO 83217845 572205878 /nfs/dbraw/zinc/20/58/78/572205878.db2.gz LZVBXCRQGYMTJD-LURJTMIESA-N 0 0 198.222 0.341 10 0 ACAERN COC(=O)C(=O)[C@H]1C[C@H](C)CCC1=O 43651363 572205888 /nfs/dbraw/zinc/20/58/88/572205888.db2.gz UMEHYSPCXKHTSH-RQJHMYQMSA-N 0 0 198.218 0.734 10 0 ACAERN COC(=O)CC1(C[S@@](C)=O)CC1 234531084 572205927 /nfs/dbraw/zinc/20/59/27/572205927.db2.gz ZGJCCSMNQFHXQA-GFCCVEGCSA-N 0 0 190.264 0.708 10 0 ACAERN O=C(C(F)F)[C@@H]1CCS(=O)(=O)C1 687794658 572205932 /nfs/dbraw/zinc/20/59/32/572205932.db2.gz MLKVKQUKYOEXRS-SCSAIBSYSA-N 0 0 198.190 0.255 10 0 ACAERN CC[C@H](O)C(=O)CCOC 687794852 572205954 /nfs/dbraw/zinc/20/59/54/572205954.db2.gz ZZXVLSGAPDWMJM-LURJTMIESA-N 0 0 146.186 0.363 10 0 ACAERN C[C@H](O)C[C@@H]1CCCC(=O)O1 36419806 572205964 /nfs/dbraw/zinc/20/59/64/572205964.db2.gz WSBJEELAJNJJSK-BQBZGAKWSA-N 0 0 158.197 0.853 10 0 ACAERN COCCCO[C@@H](C)C(=O)OC 43626232 572205971 /nfs/dbraw/zinc/20/59/71/572205971.db2.gz BAYDVULHFMINRV-ZETCQYMHSA-N 0 0 176.212 0.601 10 0 ACAERN COC(=O)C(=O)[C@@H]1C[C@@H](C)CCC1=O 43651361 572205977 /nfs/dbraw/zinc/20/59/77/572205977.db2.gz UMEHYSPCXKHTSH-NKWVEPMBSA-N 0 0 198.218 0.734 10 0 ACAERN CC(=O)NCc1ccc(C=O)o1 36419886 572206017 /nfs/dbraw/zinc/20/60/17/572206017.db2.gz FTPMGHYFDQCFSS-UHFFFAOYSA-N 0 0 167.164 0.728 10 0 ACAERN CC[S@@](=O)[C@H](C)C(=O)OC 43637405 572206027 /nfs/dbraw/zinc/20/60/27/572206027.db2.gz QOAVYRJYLNVFOX-FWOIEVBISA-N 0 0 164.226 0.317 10 0 ACAERN C/C=C/C=C/C(=O)NC[C@@H](C)CO 83216445 572206043 /nfs/dbraw/zinc/20/60/43/572206043.db2.gz ZSDUFBAKOWFKQQ-UVFZJDOJSA-N 0 0 183.251 0.863 10 0 ACAERN CC(C)CCOCC(N)=O 43639350 572206069 /nfs/dbraw/zinc/20/60/69/572206069.db2.gz GZRYAMSNZVRLOI-UHFFFAOYSA-N 0 0 145.202 0.534 10 0 ACAERN C[C@H](O)CNc1ccc(N)nc1 19953027 572206780 /nfs/dbraw/zinc/20/67/80/572206780.db2.gz RZZPGMZLYLEAIG-LURJTMIESA-N 0 0 167.212 0.457 10 0 ACAERN C[C@@H]([NH2+]C[C@H](O)CC(=O)[O-])C1CC1 235188442 572206100 /nfs/dbraw/zinc/20/61/00/572206100.db2.gz FTRYJUFEAQUARG-HTRCEHHLSA-N 0 0 187.239 0.210 10 0 ACAERN COC(C)(C)C(=O)OCC(C)=O 393353798 572206107 /nfs/dbraw/zinc/20/61/07/572206107.db2.gz FFECTPUVFGFRLO-UHFFFAOYSA-N 0 0 174.196 0.544 10 0 ACAERN COC(=O)C(=O)[C@@H]1C[C@H](C)CCC1=O 43651359 572206164 /nfs/dbraw/zinc/20/61/64/572206164.db2.gz UMEHYSPCXKHTSH-RNFRBKRXSA-N 0 0 198.218 0.734 10 0 ACAERN Cc1cccc(=O)n1CCC(N)=O 43639304 572206123 /nfs/dbraw/zinc/20/61/23/572206123.db2.gz HGSRSICJCRRZDW-UHFFFAOYSA-N 0 0 180.207 0.032 10 0 ACAERN O=C1OC[C@@H](O)[C@@H]1Cc1ccccc1 36404686 572206138 /nfs/dbraw/zinc/20/61/38/572206138.db2.gz PCJPVGUEPZQPHW-VHSXEESVSA-N 0 0 192.214 0.763 10 0 ACAERN C/C=C/[C@H](O)[C@H]1CCOC1=O 36419795 572206197 /nfs/dbraw/zinc/20/61/97/572206197.db2.gz AWUUKOIILAECHP-DIZYNNQWSA-N 0 0 156.181 0.487 10 0 ACAERN CC1=N[C@H](C(F)F)OC1=O 36419714 572206210 /nfs/dbraw/zinc/20/62/10/572206210.db2.gz CEVWGOYYCZJNBA-BYPYZUCNSA-N 0 0 149.096 0.595 10 0 ACAERN CC(C)=CC(=O)NC[C@H](C)CO 83215939 572206232 /nfs/dbraw/zinc/20/62/32/572206232.db2.gz QICOWCMGPMVGRZ-QMMMGPOBSA-N 0 0 171.240 0.697 10 0 ACAERN COC(=O)c1c[nH]c(C)c1C=O 36404280 572206307 /nfs/dbraw/zinc/20/63/07/572206307.db2.gz YIJKTCDLVWDRGG-UHFFFAOYSA-N 0 0 167.164 0.922 10 0 ACAERN COC[C@@H](C)Oc1ncncc1CO 300978418 572206353 /nfs/dbraw/zinc/20/63/53/572206353.db2.gz YCHHFLAQLGBBGG-SSDOTTSWSA-N 0 0 198.222 0.383 10 0 ACAERN CCn1ncnc1CN(C)OC 393353264 572206368 /nfs/dbraw/zinc/20/63/68/572206368.db2.gz BOIMXJLYXQSLQG-UHFFFAOYSA-N 0 0 170.216 0.291 10 0 ACAERN C=CC(=O)NC(=O)OCC 36419687 572206382 /nfs/dbraw/zinc/20/63/82/572206382.db2.gz IPZIVCLZBFDXTA-UHFFFAOYSA-N 0 0 143.142 0.445 10 0 ACAERN C/C=C\CNCc1ncn(C)n1 393353793 572206384 /nfs/dbraw/zinc/20/63/84/572206384.db2.gz FDYNWVNGEKNQIQ-ARJAWSKDSA-N 0 0 166.228 0.481 10 0 ACAERN CC[C@H]([NH2+]C[C@@H](C)CO)C(=O)[O-] 83386395 572206426 /nfs/dbraw/zinc/20/64/26/572206426.db2.gz IGGUNLLEZDQTBI-RQJHMYQMSA-N 0 0 175.228 0.068 10 0 ACAERN O=C1C[C@H]2CC=C[C@@]2(CO)O1 36404121 572206438 /nfs/dbraw/zinc/20/64/38/572206438.db2.gz SWXBTOWQTAHUBN-SVRRBLITSA-N 0 0 154.165 0.241 10 0 ACAERN C[C@@H]1C(=O)OC[C@H]1[C@@H](C)CO 140395039 572206499 /nfs/dbraw/zinc/20/64/99/572206499.db2.gz VGQWYRIGEAKTLN-ACZMJKKPSA-N 0 0 158.197 0.424 10 0 ACAERN CCC1(C(=O)c2nnnn2C)CC1 687921566 572206536 /nfs/dbraw/zinc/20/65/36/572206536.db2.gz ICCGMBVWMPOUAB-UHFFFAOYSA-N 0 0 180.211 0.583 10 0 ACAERN Cn1nnnc1CCC(=O)C(C)(C)C 687921706 572206563 /nfs/dbraw/zinc/20/65/63/572206563.db2.gz IYZXQZGHQZMOMV-UHFFFAOYSA-N 0 0 196.254 0.758 10 0 ACAERN CC1(C)OC(=O)N[C@@]1(C)O 36404071 572206618 /nfs/dbraw/zinc/20/66/18/572206618.db2.gz AGUXASYJHKRWLG-LURJTMIESA-N 0 0 145.158 0.213 10 0 ACAERN CC[C@@H](CO)Nc1ccc(N)nc1 19952852 572206703 /nfs/dbraw/zinc/20/67/03/572206703.db2.gz PVKMSKYHSINRDH-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN Cc1ncc([C@H]2COC[C@@H]2O)s1 687922030 572206714 /nfs/dbraw/zinc/20/67/14/572206714.db2.gz JVXFDWYZYWYAMZ-BQBZGAKWSA-N 0 0 185.248 0.926 10 0 ACAERN CO[C@]1(C)OCC(=O)O[C@@]1(C)OC 36372702 572206741 /nfs/dbraw/zinc/20/67/41/572206741.db2.gz JGTHYIWENNOLMX-HTQZYQBOSA-N 0 0 190.195 0.285 10 0 ACAERN O=C(CN1CCC1)C(F)F 687794534 572206755 /nfs/dbraw/zinc/20/67/55/572206755.db2.gz UZLMUTOSAIGIJU-UHFFFAOYSA-N 0 0 149.140 0.526 10 0 ACAERN CCO[C@H](C)C(=O)OC 36419634 572206846 /nfs/dbraw/zinc/20/68/46/572206846.db2.gz YVWPDYFVVMNWDT-RXMQYKEDSA-N 0 0 132.159 0.584 10 0 ACAERN CC1(O)COC(C)(C)OC1 36404076 572206895 /nfs/dbraw/zinc/20/68/95/572206895.db2.gz JKYIPWJHUPBXBO-UHFFFAOYSA-N 0 0 146.186 0.520 10 0 ACAERN COCCC(=O)c1cn[nH]c1 687794851 572206938 /nfs/dbraw/zinc/20/69/38/572206938.db2.gz WVUHJNXXLRRDPD-UHFFFAOYSA-N 0 0 154.169 0.629 10 0 ACAERN Cc1cn(N)c(=S)nc1N 140385027 572206960 /nfs/dbraw/zinc/20/69/60/572206960.db2.gz QCNWJCZCKWBQCN-UHFFFAOYSA-N 0 0 156.214 0.217 10 0 ACAERN C[C@H](N)c1nc(C[C@H]2CCCO2)no1 20009425 572206981 /nfs/dbraw/zinc/20/69/81/572206981.db2.gz QCWWAHUPSUZKFP-NKWVEPMBSA-N 0 0 197.238 0.811 10 0 ACAERN CC[C@H](CO)Nc1ccc(N)nc1 19952857 572206996 /nfs/dbraw/zinc/20/69/96/572206996.db2.gz PVKMSKYHSINRDH-SSDOTTSWSA-N 0 0 181.239 0.847 10 0 ACAERN CCO[C@@H](C)C(=O)OC 36419633 572207020 /nfs/dbraw/zinc/20/70/20/572207020.db2.gz YVWPDYFVVMNWDT-YFKPBYRVSA-N 0 0 132.159 0.584 10 0 ACAERN Cc1ncc([C@@H]2COC[C@@H]2O)s1 687922036 572207053 /nfs/dbraw/zinc/20/70/53/572207053.db2.gz JVXFDWYZYWYAMZ-RQJHMYQMSA-N 0 0 185.248 0.926 10 0 ACAERN CC1(C)O[C@H]2CCNC(=O)C[C@H]2O1 36404552 572207127 /nfs/dbraw/zinc/20/71/27/572207127.db2.gz SOPDXMGIIUJOLM-NKWVEPMBSA-N 0 0 185.223 0.417 10 0 ACAERN CC(=O)Oc1cccc(=O)cc1 36404229 572207130 /nfs/dbraw/zinc/20/71/30/572207130.db2.gz IODZHLFSUXOXFU-UHFFFAOYSA-N 0 0 164.160 0.972 10 0 ACAERN O=C(CN1CCCC1)C(F)F 687794527 572207171 /nfs/dbraw/zinc/20/71/71/572207171.db2.gz PHTPQEITQYCVIA-UHFFFAOYSA-N 0 0 163.167 0.916 10 0 ACAERN N[C@H](c1cnccn1)c1ccc[nH]1 19931063 572207182 /nfs/dbraw/zinc/20/71/82/572207182.db2.gz CTVNGVKGGGSNMO-VIFPVBQESA-N 0 0 174.207 0.853 10 0 ACAERN CCOC(=O)[C@H](C)NC[C@@H](C)CO 83386175 572207232 /nfs/dbraw/zinc/20/72/32/572207232.db2.gz HXHHUTJHYKVRPP-SFYZADRCSA-N 0 0 189.255 0.156 10 0 ACAERN NCc1nc(COCC2CC2)no1 300977671 572207214 /nfs/dbraw/zinc/20/72/14/572207214.db2.gz XXNYGYLIFJEYPU-UHFFFAOYSA-N 0 0 183.211 0.455 10 0 ACAERN O=C1O[C@@H](CCO)[C@@H]2CC=CCN12 36404520 572207219 /nfs/dbraw/zinc/20/72/19/572207219.db2.gz UMIGZWQOEWAQDE-YUMQZZPRSA-N 0 0 183.207 0.518 10 0 ACAERN CC1(C)OC=C[C@H]1O 36419592 572207423 /nfs/dbraw/zinc/20/74/23/572207423.db2.gz UWPVRPHJZMYVMV-RXMQYKEDSA-N 0 0 114.144 0.670 10 0 ACAERN Cc1ncc([C@H]2COC[C@H]2O)s1 687922034 572207395 /nfs/dbraw/zinc/20/73/95/572207395.db2.gz JVXFDWYZYWYAMZ-NKWVEPMBSA-N 0 0 185.248 0.926 10 0 ACAERN O=C1CC[C@H](CCO)O1 36419625 572207424 /nfs/dbraw/zinc/20/74/24/572207424.db2.gz DQISCLZSEDAZLX-RXMQYKEDSA-N 0 0 130.143 0.074 10 0 ACAERN CC(=O)NCC(=O)Nc1cnoc1C 36404813 572207414 /nfs/dbraw/zinc/20/74/14/572207414.db2.gz JMMMCSFEUHADFT-UHFFFAOYSA-N 0 0 197.194 0.058 10 0 ACAERN Cc1ncc([C@@H]2COC[C@H]2O)s1 687922035 572207448 /nfs/dbraw/zinc/20/74/48/572207448.db2.gz JVXFDWYZYWYAMZ-RNFRBKRXSA-N 0 0 185.248 0.926 10 0 ACAERN CCN(C)C(=O)NCc1[nH]cnc1C 334851210 572207484 /nfs/dbraw/zinc/20/74/84/572207484.db2.gz FYHVNSINRRZFIU-UHFFFAOYSA-N 0 0 196.254 0.879 10 0 ACAERN COP(=O)(C[C@@H](C)O)OC 36419898 572207517 /nfs/dbraw/zinc/20/75/17/572207517.db2.gz HUFBGIJJBISULH-RXMQYKEDSA-N 0 0 168.129 0.853 10 0 ACAERN CC[C@H]([NH2+]C[C@H](C)CO)C(=O)[O-] 83386397 572207607 /nfs/dbraw/zinc/20/76/07/572207607.db2.gz IGGUNLLEZDQTBI-BQBZGAKWSA-N 0 0 175.228 0.068 10 0 ACAERN COC[C@H](C)Oc1ncncc1CO 300978420 572207617 /nfs/dbraw/zinc/20/76/17/572207617.db2.gz YCHHFLAQLGBBGG-ZETCQYMHSA-N 0 0 198.222 0.383 10 0 ACAERN C[C@H](O)CNc1ccc(N)cn1 19952797 572207635 /nfs/dbraw/zinc/20/76/35/572207635.db2.gz OGVUYQTYEAWQEM-LURJTMIESA-N 0 0 167.212 0.457 10 0 ACAERN CCOC(=O)[C@H](C)NC[C@H](C)CO 83386177 572207647 /nfs/dbraw/zinc/20/76/47/572207647.db2.gz HXHHUTJHYKVRPP-YUMQZZPRSA-N 0 0 189.255 0.156 10 0 ACAERN Cc1c[nH]c(=O)nc1-n1cncn1 36404428 572207696 /nfs/dbraw/zinc/20/76/96/572207696.db2.gz HKOGUJPOFIMXDS-UHFFFAOYSA-N 0 0 177.167 0.071 10 0 ACAERN CC[C@@H]([NH2+]C[C@H](C)CO)C(=O)[O-] 83386398 572207718 /nfs/dbraw/zinc/20/77/18/572207718.db2.gz IGGUNLLEZDQTBI-NKWVEPMBSA-N 0 0 175.228 0.068 10 0 ACAERN Cc1cccc(N2C(=O)C=CC2=O)n1 19972199 572207722 /nfs/dbraw/zinc/20/77/22/572207722.db2.gz WCXXZERXZBUBOT-UHFFFAOYSA-N 0 0 188.186 0.819 10 0 ACAERN COC(=O)[C@@]12CCCC(=O)[C@@H]1C2 36419903 572207770 /nfs/dbraw/zinc/20/77/70/572207770.db2.gz ZTNJASZIEGECTH-IMTBSYHQSA-N 0 0 168.192 0.919 10 0 ACAERN COC(=O)OCCN1CCOCC1 113031930 572207802 /nfs/dbraw/zinc/20/78/02/572207802.db2.gz BIZHVSVBWFSYOJ-UHFFFAOYSA-N 0 0 189.211 0.102 10 0 ACAERN N[C@@H](c1cn[nH]n1)C(F)F 687712441 572207828 /nfs/dbraw/zinc/20/78/28/572207828.db2.gz MYDZNJCWBKNERI-VKHMYHEASA-N 0 0 148.116 0.070 10 0 ACAERN O=C(C(F)F)[C@H]1CCS(=O)(=O)C1 687794655 572207844 /nfs/dbraw/zinc/20/78/44/572207844.db2.gz MLKVKQUKYOEXRS-BYPYZUCNSA-N 0 0 198.190 0.255 10 0 ACAERN CNc1c(C)c(N)nc(=S)n1N 140399166 572207851 /nfs/dbraw/zinc/20/78/51/572207851.db2.gz ZFEOYEPGUYHLSM-UHFFFAOYSA-N 0 0 185.256 0.259 10 0 ACAERN C/C=C/[C@@H](C(=O)OC)[C@@H](C)O 36404169 572207912 /nfs/dbraw/zinc/20/79/12/572207912.db2.gz ZRVQDJUUFIIKBL-XIMOZBJHSA-N 0 0 158.197 0.733 10 0 ACAERN COC[C@]1([C@H](C)O)CCCCO1 36404383 572207966 /nfs/dbraw/zinc/20/79/66/572207966.db2.gz MQGWIWMBOGHGOS-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CC1=C(C)C[C@H]2C(=O)N[C@H](CO)[C@H]2C1 36404774 572207974 /nfs/dbraw/zinc/20/79/74/572207974.db2.gz GVOJNIXCAHWETQ-IVZWLZJFSA-N 0 0 195.262 0.840 10 0 ACAERN CC[C@H](CO)Nc1ccc(N)cn1 19961686 572207985 /nfs/dbraw/zinc/20/79/85/572207985.db2.gz PNBTYEFSXCFBOL-MRVPVSSYSA-N 0 0 181.239 0.847 10 0 ACAERN COc1cc(C=O)c(N)cc1O 36419889 572207987 /nfs/dbraw/zinc/20/79/87/572207987.db2.gz ARABJLXJILJWJN-UHFFFAOYSA-N 0 0 167.164 0.796 10 0 ACAERN C/C=C/[C@@H](C(=O)OC)[C@H](C)O 36404171 572208004 /nfs/dbraw/zinc/20/80/04/572208004.db2.gz ZRVQDJUUFIIKBL-LYNIJRAASA-N 0 0 158.197 0.733 10 0 ACAERN C[C@H](CO)C[NH2+][C@H](C)CC(=O)[O-] 83386248 572208095 /nfs/dbraw/zinc/20/80/95/572208095.db2.gz MFKHUHOCXOQIKN-NKWVEPMBSA-N 0 0 175.228 0.068 10 0 ACAERN C[C@@H](CO)C[NH2+][C@H](C)CC(=O)[O-] 83386246 572208305 /nfs/dbraw/zinc/20/83/05/572208305.db2.gz MFKHUHOCXOQIKN-RNFRBKRXSA-N 0 0 175.228 0.068 10 0 ACAERN CC(=O)Oc1cc(O)ccc1C(N)=O 36438496 572208388 /nfs/dbraw/zinc/20/83/88/572208388.db2.gz JRRQGGMCHAHGAB-UHFFFAOYSA-N 0 0 195.174 0.416 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]C[C@@H](C)CO 83386245 572208393 /nfs/dbraw/zinc/20/83/93/572208393.db2.gz MFKHUHOCXOQIKN-RQJHMYQMSA-N 0 0 175.228 0.068 10 0 ACAERN C/C=C/C[C@H](O)CO 36437483 572208424 /nfs/dbraw/zinc/20/84/24/572208424.db2.gz DBRGGEXIRVNLPF-SZKDQXIBSA-N 0 0 116.160 0.306 10 0 ACAERN COC(=O)c1coc([C@H](C)N)n1 36438017 572208441 /nfs/dbraw/zinc/20/84/41/572208441.db2.gz SZCZAZYMXIFMBY-BYPYZUCNSA-N 0 0 170.168 0.481 10 0 ACAERN CC(=O)[C@H](CCO)CCCCO 113034602 572208490 /nfs/dbraw/zinc/20/84/90/572208490.db2.gz XKGBWNHNIWACQB-VIFPVBQESA-N 0 0 174.240 0.737 10 0 ACAERN CC[C@@H](O)CCC1OCCO1 36436851 572208526 /nfs/dbraw/zinc/20/85/26/572208526.db2.gz AXIVEPWWFDJJKU-SSDOTTSWSA-N 0 0 160.213 0.910 10 0 ACAERN CCO[P@@](=O)([O-])C[NH3+] 36447807 572208539 /nfs/dbraw/zinc/20/85/39/572208539.db2.gz GXEKHSMRMFRQDS-UHFFFAOYSA-N 0 0 139.091 0.125 10 0 ACAERN COC[C@H](C)C(=O)C(C)(C)O 687795135 572208580 /nfs/dbraw/zinc/20/85/80/572208580.db2.gz POBZQUUPMCXSHJ-LURJTMIESA-N 0 0 160.213 0.609 10 0 ACAERN COC(=O)[C@H](O)[C@]1(C)CCCC1=O 36437067 572208594 /nfs/dbraw/zinc/20/85/94/572208594.db2.gz ZHBQPUSEPMSVIM-IONNQARKSA-N 0 0 186.207 0.280 10 0 ACAERN COC(=O)C(Br)=C(C)N 36420321 572208762 /nfs/dbraw/zinc/20/87/62/572208762.db2.gz BUAIAFWONHJELP-ONEGZZNKSA-N 0 0 194.028 0.745 10 0 ACAERN CCONC[C@H](C)C(=O)OC 70267685 572208783 /nfs/dbraw/zinc/20/87/83/572208783.db2.gz BYDMNTVEAXBNHD-LURJTMIESA-N 0 0 161.201 0.337 10 0 ACAERN COC(=O)[C@@H]1Cc2c(O)cccc2O1 36420322 572209082 /nfs/dbraw/zinc/20/90/82/572209082.db2.gz CHMOEPRTLKLUCY-VIFPVBQESA-N 0 0 194.186 0.869 10 0 ACAERN CCN(CC)C(=O)CNOC 70267722 572208790 /nfs/dbraw/zinc/20/87/90/572208790.db2.gz YXNKAMIPFKRRRM-UHFFFAOYSA-N 0 0 160.217 0.006 10 0 ACAERN O=c1[nH]c2c(F)nc(F)c(F)c2[nH]1 36438334 572208805 /nfs/dbraw/zinc/20/88/05/572208805.db2.gz NPDKXRUIJZPFGI-UHFFFAOYSA-N 0 0 189.096 0.669 10 0 ACAERN O=C1CC[C@H]2CC[C@H](O)[C@@H]12 36447815 572208819 /nfs/dbraw/zinc/20/88/19/572208819.db2.gz HSMWANRQBQYTTN-CHKWXVPMSA-N 0 0 140.182 0.736 10 0 ACAERN CCOC(=O)[C@@H]1SCCC[C@@H]1O 36438359 572208826 /nfs/dbraw/zinc/20/88/26/572208826.db2.gz FHUNONPZVJTAOO-NKWVEPMBSA-N 0 0 190.264 0.806 10 0 ACAERN CC(C)(C)C(=O)N1CCC[C@@H]1O 36438051 572208831 /nfs/dbraw/zinc/20/88/31/572208831.db2.gz VWYPFBVNLCTKQG-ZETCQYMHSA-N 0 0 171.240 0.973 10 0 ACAERN CONCC(=O)OC(C)(C)C 70267774 572208834 /nfs/dbraw/zinc/20/88/34/572208834.db2.gz KQBLEBHDLWTWCH-UHFFFAOYSA-N 0 0 161.201 0.479 10 0 ACAERN O=C(/C=C/C1CCC1)NCCO 393354031 572208863 /nfs/dbraw/zinc/20/88/63/572208863.db2.gz GZAPLIXEEXHNQO-SNAWJCMRSA-N 0 0 169.224 0.451 10 0 ACAERN CC[C@H](O)CCC1OCCO1 36436850 572208870 /nfs/dbraw/zinc/20/88/70/572208870.db2.gz AXIVEPWWFDJJKU-ZETCQYMHSA-N 0 0 160.213 0.910 10 0 ACAERN CON[C@@H](C)C(=O)NCc1ccco1 70267775 572208874 /nfs/dbraw/zinc/20/88/74/572208874.db2.gz FANZWODCEVUKGK-ZETCQYMHSA-N 0 0 198.222 0.435 10 0 ACAERN O[C@H](c1cn[nH]n1)C(F)F 687712438 572208887 /nfs/dbraw/zinc/20/88/87/572208887.db2.gz DJBNVTHNOCQQSL-GSVOUGTGSA-N 0 0 149.100 0.103 10 0 ACAERN CCONC[C@H](O)COCC(C)C 70267672 572208889 /nfs/dbraw/zinc/20/88/89/572208889.db2.gz WKNQUTXGHGOJRD-VIFPVBQESA-N 0 0 191.271 0.561 10 0 ACAERN CON[C@H](C)C(=O)N1CCCCC1 70267760 572208907 /nfs/dbraw/zinc/20/89/07/572208907.db2.gz LOOBEEUNTLWXEA-MRVPVSSYSA-N 0 0 186.255 0.538 10 0 ACAERN CON[C@H](C)C(=O)NCc1ccco1 70267776 572208976 /nfs/dbraw/zinc/20/89/76/572208976.db2.gz FANZWODCEVUKGK-SSDOTTSWSA-N 0 0 198.222 0.435 10 0 ACAERN CC[C@](C)(C[NH3+])OCC(=O)[O-] 83401086 572209092 /nfs/dbraw/zinc/20/90/92/572209092.db2.gz BFGFVQIPHLPXSC-SSDOTTSWSA-N 0 0 161.201 0.215 10 0 ACAERN O=C(CCn1ccnc1)N1CC1 393353563 572208980 /nfs/dbraw/zinc/20/89/80/572208980.db2.gz CUFRDEHWUOUXKC-UHFFFAOYSA-N 0 0 165.196 0.115 10 0 ACAERN CC(C)C[C@@H](O)[C@@H]1CO1 36447786 572208997 /nfs/dbraw/zinc/20/89/97/572208997.db2.gz MEIFSCYJGYRGFU-RQJHMYQMSA-N 0 0 130.187 0.792 10 0 ACAERN CC(C)(C)C(=O)N1CCC[C@H]1O 36438052 572209011 /nfs/dbraw/zinc/20/90/11/572209011.db2.gz VWYPFBVNLCTKQG-SSDOTTSWSA-N 0 0 171.240 0.973 10 0 ACAERN CC(=O)N1CCCCN1C(C)=O 36438032 572209039 /nfs/dbraw/zinc/20/90/39/572209039.db2.gz AWRMAUVZOJIILN-UHFFFAOYSA-N 0 0 170.212 0.392 10 0 ACAERN CCOCCc1ncc(C)c(CO)n1 300979808 572209041 /nfs/dbraw/zinc/20/90/41/572209041.db2.gz UCTKCGZYAAPLGF-UHFFFAOYSA-N 0 0 196.250 0.856 10 0 ACAERN CON[C@H](C)C(=O)N1CCCC1 70267762 572209043 /nfs/dbraw/zinc/20/90/43/572209043.db2.gz CBHHTIPTGTWYET-SSDOTTSWSA-N 0 0 172.228 0.148 10 0 ACAERN CCONCCC(=O)OCC 70267686 572209051 /nfs/dbraw/zinc/20/90/51/572209051.db2.gz HJBCUMKYHGRNKY-UHFFFAOYSA-N 0 0 161.201 0.481 10 0 ACAERN CONCC(=O)N[C@@H](C)C(C)C 70267748 572209068 /nfs/dbraw/zinc/20/90/68/572209068.db2.gz WSKFEEFQSDXGGJ-ZETCQYMHSA-N 0 0 174.244 0.298 10 0 ACAERN O=C1CCSC[C@H]1CO 36447881 572209070 /nfs/dbraw/zinc/20/90/70/572209070.db2.gz WRXPYQSWHIXRHY-RXMQYKEDSA-N 0 0 146.211 0.301 10 0 ACAERN CN[C@H](c1cnnn1C)C(F)F 234413477 572209071 /nfs/dbraw/zinc/20/90/71/572209071.db2.gz IZCPWDOKJWRHJL-RXMQYKEDSA-N 0 0 176.170 0.341 10 0 ACAERN CONC[C@H](O)c1ccccc1 70267783 572209021 /nfs/dbraw/zinc/20/90/21/572209021.db2.gz YYLZIKVHAUKPOJ-VIFPVBQESA-N 0 0 167.208 0.871 10 0 ACAERN CON[C@@H](C)C(=O)N1CCCC1 70267761 572209159 /nfs/dbraw/zinc/20/91/59/572209159.db2.gz CBHHTIPTGTWYET-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN COC[C@@H](C)C(=O)c1cn[nH]c1 687795140 572209223 /nfs/dbraw/zinc/20/92/23/572209223.db2.gz RIZWFTSTMOYKEH-ZCFIWIBFSA-N 0 0 168.196 0.875 10 0 ACAERN COC[C@H](C(C)C)N1CCC(=O)C1 83400225 572209244 /nfs/dbraw/zinc/20/92/44/572209244.db2.gz LFFFDQPLDFSKHV-SNVBAGLBSA-N 0 0 185.267 0.932 10 0 ACAERN C[C@@H]1CC[C@@](C[NH3+])(OCC(=O)[O-])C1 83402193 572209273 /nfs/dbraw/zinc/20/92/73/572209273.db2.gz YDEGLGVWVFVDLN-VXNVDRBHSA-N 0 0 187.239 0.605 10 0 ACAERN CCONC[C@@H](O)COCC(C)C 70267673 572209435 /nfs/dbraw/zinc/20/94/35/572209435.db2.gz WKNQUTXGHGOJRD-SECBINFHSA-N 0 0 191.271 0.561 10 0 ACAERN C[C@]12CC[C@@]1(C)NC(=O)N2 36437575 572209316 /nfs/dbraw/zinc/20/93/16/572209316.db2.gz FWANWWYMBBRGGR-KNVOCYPGSA-N 0 0 140.186 0.610 10 0 ACAERN C[C@@H]1CC[C@](C[NH3+])(OCC(=O)[O-])C1 83402195 572209337 /nfs/dbraw/zinc/20/93/37/572209337.db2.gz YDEGLGVWVFVDLN-APPZFPTMSA-N 0 0 187.239 0.605 10 0 ACAERN CC(C)(C)OCC(CO)CO 36437797 572209352 /nfs/dbraw/zinc/20/93/52/572209352.db2.gz WEUBXYYMPLOVJY-UHFFFAOYSA-N 0 0 162.229 0.402 10 0 ACAERN CCOCC(=O)[C@@H](C)COC 687795127 572209361 /nfs/dbraw/zinc/20/93/61/572209361.db2.gz FNSMQPJQSGMBST-ZETCQYMHSA-N 0 0 160.213 0.875 10 0 ACAERN COC[C@H](C)C(=O)c1cn[nH]c1 687795139 572209403 /nfs/dbraw/zinc/20/94/03/572209403.db2.gz RIZWFTSTMOYKEH-LURJTMIESA-N 0 0 168.196 0.875 10 0 ACAERN CCOCC(=O)[C@H](C)COC 687795126 572209405 /nfs/dbraw/zinc/20/94/05/572209405.db2.gz FNSMQPJQSGMBST-SSDOTTSWSA-N 0 0 160.213 0.875 10 0 ACAERN O=C1C[C@H]2CC[C@@H]1C(=O)OC2 36437712 572209406 /nfs/dbraw/zinc/20/94/06/572209406.db2.gz UEXWYFPANNOGBX-RITPCOANSA-N 0 0 154.165 0.529 10 0 ACAERN CCO[C@@H]1CS[C@@H](CO)O1 36437817 572209408 /nfs/dbraw/zinc/20/94/08/572209408.db2.gz VRVHSTHQFYLMHW-WDSKDSINSA-N 0 0 164.226 0.431 10 0 ACAERN C[C@@H]([NH3+])CC([O-])=S 36436729 572209412 /nfs/dbraw/zinc/20/94/12/572209412.db2.gz HNYWMHKJNFMIST-GSVOUGTGSA-N 0 0 119.189 0.609 10 0 ACAERN COC[C@@](C)(O)CCc1nccn1C 126256049 572209416 /nfs/dbraw/zinc/20/94/16/572209416.db2.gz NGRYNGVVUOIADV-JTQLQIEISA-N 0 0 198.266 0.750 10 0 ACAERN C[C@H]([NH3+])CC([O-])=S 36436728 572209439 /nfs/dbraw/zinc/20/94/39/572209439.db2.gz HNYWMHKJNFMIST-VKHMYHEASA-N 0 0 119.189 0.609 10 0 ACAERN COC[C@@H](C(C)C)N1CCC(=O)C1 83400226 572209441 /nfs/dbraw/zinc/20/94/41/572209441.db2.gz LFFFDQPLDFSKHV-JTQLQIEISA-N 0 0 185.267 0.932 10 0 ACAERN CCC[C@@H](C)NC(=O)CNOC 70267726 572209455 /nfs/dbraw/zinc/20/94/55/572209455.db2.gz AVUZHKKMWBUSDE-SSDOTTSWSA-N 0 0 174.244 0.442 10 0 ACAERN CC(C)OC(=O)CNC[C@H](C)CO 83402298 572209466 /nfs/dbraw/zinc/20/94/66/572209466.db2.gz IBQUJCMTJPNZDJ-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN CC1(C)C[C@H](C2=CCOC2=O)[C@H]1O 36420121 572209471 /nfs/dbraw/zinc/20/94/71/572209471.db2.gz JJTMFAJJIRKQJM-HTQZYQBOSA-N 0 0 182.219 0.877 10 0 ACAERN CC(=O)C[C@H](C)C1OCCO1 36437762 572209473 /nfs/dbraw/zinc/20/94/73/572209473.db2.gz RIUBLRFDSHTZNG-LURJTMIESA-N 0 0 158.197 0.975 10 0 ACAERN [NH3+]CC1(OCCC(=O)[O-])CCCC1 83401533 572209482 /nfs/dbraw/zinc/20/94/82/572209482.db2.gz DYNKFXIJCWWCAZ-UHFFFAOYSA-N 0 0 187.239 0.749 10 0 ACAERN c1snnc1C1OCCO1 36437760 572209484 /nfs/dbraw/zinc/20/94/84/572209484.db2.gz QVLAAKJVKDASKA-UHFFFAOYSA-N 0 0 158.182 0.584 10 0 ACAERN CN[C@H](c1ccnn1C)C(F)F 234413039 572209493 /nfs/dbraw/zinc/20/94/93/572209493.db2.gz JYCUPSMENWRRKP-ZCFIWIBFSA-N 0 0 175.182 0.946 10 0 ACAERN C[C@@H]1OC(=O)[C@@H]2O[C@]12C 36437519 572209526 /nfs/dbraw/zinc/20/95/26/572209526.db2.gz QKRDIBBUHZWIKY-RVJQKOHUSA-N 0 0 128.127 0.089 10 0 ACAERN CC1(C)C[C@@H](C2=CCOC2=O)[C@H]1O 36420122 572209547 /nfs/dbraw/zinc/20/95/47/572209547.db2.gz JJTMFAJJIRKQJM-JGVFFNPUSA-N 0 0 182.219 0.877 10 0 ACAERN CC[C@H](O)C[C@H]1C[C@@]1(C)O 36447862 572209603 /nfs/dbraw/zinc/20/96/03/572209603.db2.gz YYKRNIAXMBNFSA-BIIVOSGPSA-N 0 0 144.214 0.918 10 0 ACAERN O=C1C[C@@H]2C[C@H]1C[C@@H]2O 36437507 572209610 /nfs/dbraw/zinc/20/96/10/572209610.db2.gz MEKPWSWDFQIUGH-ZLUOBGJFSA-N 0 0 126.155 0.346 10 0 ACAERN CC1(C)C[C@@H](C2=CCOC2=O)[C@@H]1O 36420120 572209617 /nfs/dbraw/zinc/20/96/17/572209617.db2.gz JJTMFAJJIRKQJM-YUMQZZPRSA-N 0 0 182.219 0.877 10 0 ACAERN CN[C@@H](C(N)=O)c1cc(C)ccc1F 234414751 572209623 /nfs/dbraw/zinc/20/96/23/572209623.db2.gz ZPLUHGXIBSVYRA-SECBINFHSA-N 0 0 196.225 0.880 10 0 ACAERN COC(=O)[C@@H](O)[C@H]1C=CCCC1 36438031 572209627 /nfs/dbraw/zinc/20/96/27/572209627.db2.gz FQQIYADCIPQITJ-YUMQZZPRSA-N 0 0 170.208 0.877 10 0 ACAERN CC(C)N1C(=O)OC[C@@H]1CO 140402955 572209631 /nfs/dbraw/zinc/20/96/31/572209631.db2.gz TYEFCQYGGWRLEQ-LURJTMIESA-N 0 0 159.185 0.208 10 0 ACAERN OCc1noc(Cc2ccncc2)n1 687795177 572209638 /nfs/dbraw/zinc/20/96/38/572209638.db2.gz SKGKHSYHNDBMMM-UHFFFAOYSA-N 0 0 191.190 0.548 10 0 ACAERN O=[S@](CO)c1ccccc1 140414728 572209645 /nfs/dbraw/zinc/20/96/45/572209645.db2.gz NKXARXOLGHRNAW-JTQLQIEISA-N 0 0 156.206 0.744 10 0 ACAERN C[C@@H](CO)CNCC(F)(F)F 83402300 572209655 /nfs/dbraw/zinc/20/96/55/572209655.db2.gz GXOYIZHBTIMNMH-RXMQYKEDSA-N 0 0 171.162 0.767 10 0 ACAERN COc1ccc([C@H]2O[C@@H]2C(N)=O)cc1 36438434 572209659 /nfs/dbraw/zinc/20/96/59/572209659.db2.gz PHIRCWWPENANBA-BDAKNGLRSA-N 0 0 193.202 0.620 10 0 ACAERN C[C@H]1CC[C@@](C[NH3+])(OCC(=O)[O-])C1 83402194 572209669 /nfs/dbraw/zinc/20/96/69/572209669.db2.gz YDEGLGVWVFVDLN-IONNQARKSA-N 0 0 187.239 0.605 10 0 ACAERN CC(C)[C@H]1C=C(CO)C(=O)O1 36436828 572209687 /nfs/dbraw/zinc/20/96/87/572209687.db2.gz YRWOKSYYBBZNFR-SSDOTTSWSA-N 0 0 156.181 0.487 10 0 ACAERN CN(C)C(=O)C[C@@H]1C=CC[C@@H]1O 36438006 572209718 /nfs/dbraw/zinc/20/97/18/572209718.db2.gz KCABZZVEKBHZLB-YUMQZZPRSA-N 0 0 169.224 0.402 10 0 ACAERN CC1(C)C[C@H](C2=CCOC2=O)[C@@H]1O 36420119 572209725 /nfs/dbraw/zinc/20/97/25/572209725.db2.gz JJTMFAJJIRKQJM-SFYZADRCSA-N 0 0 182.219 0.877 10 0 ACAERN CCC[C@H](C)NC(=O)CNOC 70267727 572209729 /nfs/dbraw/zinc/20/97/29/572209729.db2.gz AVUZHKKMWBUSDE-ZETCQYMHSA-N 0 0 174.244 0.442 10 0 ACAERN CC[C@@H](CO)CCO 36447741 572209737 /nfs/dbraw/zinc/20/97/37/572209737.db2.gz CYVMBANVYOZFIG-ZCFIWIBFSA-N 0 0 118.176 0.387 10 0 ACAERN CON[C@@H](C)C(=O)N1CCCCC1 70267759 572209756 /nfs/dbraw/zinc/20/97/56/572209756.db2.gz LOOBEEUNTLWXEA-QMMMGPOBSA-N 0 0 186.255 0.538 10 0 ACAERN COc1cc2nonc2cc1CO 140382991 572209757 /nfs/dbraw/zinc/20/97/57/572209757.db2.gz XPSRQEOXHCOWRX-UHFFFAOYSA-N 0 0 180.163 0.724 10 0 ACAERN CONCC(=O)N[C@H](C)C(C)C 70267747 572209762 /nfs/dbraw/zinc/20/97/62/572209762.db2.gz WSKFEEFQSDXGGJ-SSDOTTSWSA-N 0 0 174.244 0.298 10 0 ACAERN CC[C@@](C)(C[NH3+])OCCC(=O)[O-] 83401245 572209764 /nfs/dbraw/zinc/20/97/64/572209764.db2.gz DKKXDTMYIVYFBM-QMMMGPOBSA-N 0 0 175.228 0.605 10 0 ACAERN CC1(C)C(=O)CC[C@@H]1O 36437520 572209779 /nfs/dbraw/zinc/20/97/79/572209779.db2.gz XVHMBUPUDJIIOX-YFKPBYRVSA-N 0 0 128.171 0.736 10 0 ACAERN COC(=O)[C@H]1Cc2c(O)cccc2O1 36420323 572209800 /nfs/dbraw/zinc/20/98/00/572209800.db2.gz CHMOEPRTLKLUCY-SECBINFHSA-N 0 0 194.186 0.869 10 0 ACAERN COC[C@H](C(C)C)N1CCC(=O)C1=O 83400221 572209802 /nfs/dbraw/zinc/20/98/02/572209802.db2.gz NDXSOYCBGHVYDN-MRVPVSSYSA-N 0 0 199.250 0.459 10 0 ACAERN CONC[C@@H](O)c1ccccc1 70267784 572209819 /nfs/dbraw/zinc/20/98/19/572209819.db2.gz YYLZIKVHAUKPOJ-SECBINFHSA-N 0 0 167.208 0.871 10 0 ACAERN CC[C@H](O[C@@](C)(CC)C[NH3+])C(=O)[O-] 83401015 572209837 /nfs/dbraw/zinc/20/98/37/572209837.db2.gz PMWDSOGUCMDUQQ-CBAPKCEASA-N 0 0 189.255 0.994 10 0 ACAERN CCONC[C@@H](C)C(=O)OC 70267684 572209846 /nfs/dbraw/zinc/20/98/46/572209846.db2.gz BYDMNTVEAXBNHD-ZCFIWIBFSA-N 0 0 161.201 0.337 10 0 ACAERN COC[C@@H](C)C(=O)C(C)(C)O 687795136 572209856 /nfs/dbraw/zinc/20/98/56/572209856.db2.gz POBZQUUPMCXSHJ-ZCFIWIBFSA-N 0 0 160.213 0.609 10 0 ACAERN CC[C@@H](C)NC(=O)CNOC 70267720 572209859 /nfs/dbraw/zinc/20/98/59/572209859.db2.gz QHBRPMQEOLQBRD-ZCFIWIBFSA-N 0 0 160.217 0.052 10 0 ACAERN CC[C@H](C)NC(=O)CNOC 70267721 572209889 /nfs/dbraw/zinc/20/98/89/572209889.db2.gz QHBRPMQEOLQBRD-LURJTMIESA-N 0 0 160.217 0.052 10 0 ACAERN CCC(CC)(C[NH3+])O[C@@H](C)C(=O)[O-] 83401413 572210034 /nfs/dbraw/zinc/21/00/34/572210034.db2.gz GYKMGMYJMKQEBP-ZETCQYMHSA-N 0 0 189.255 0.994 10 0 ACAERN CC[C@H](O[C@](C)(CC)C[NH3+])C(=O)[O-] 83401017 572210048 /nfs/dbraw/zinc/21/00/48/572210048.db2.gz PMWDSOGUCMDUQQ-IONNQARKSA-N 0 0 189.255 0.994 10 0 ACAERN COC[C@H](C(C)C)N1C(=O)C=CC1=O 83400265 572210051 /nfs/dbraw/zinc/21/00/51/572210051.db2.gz JNSWLHVDNHTLLO-MRVPVSSYSA-N 0 0 197.234 0.582 10 0 ACAERN CC[C@](C)(C[NH3+])OCCC(=O)[O-] 83401246 572210070 /nfs/dbraw/zinc/21/00/70/572210070.db2.gz DKKXDTMYIVYFBM-MRVPVSSYSA-N 0 0 175.228 0.605 10 0 ACAERN CCC(CC)(C[NH3+])OCC(=O)[O-] 83401322 572210098 /nfs/dbraw/zinc/21/00/98/572210098.db2.gz BNSICMJZBZIDMA-UHFFFAOYSA-N 0 0 175.228 0.605 10 0 ACAERN Cc1noc(CN2CCC(=O)CC2)n1 20253760 572210120 /nfs/dbraw/zinc/21/01/20/572210120.db2.gz RUZMMFLZEOMBKV-UHFFFAOYSA-N 0 0 195.222 0.543 10 0 ACAERN C[C@H](CO)CNCC(F)(F)F 83402299 572210189 /nfs/dbraw/zinc/21/01/89/572210189.db2.gz GXOYIZHBTIMNMH-YFKPBYRVSA-N 0 0 171.162 0.767 10 0 ACAERN CCONCC(=O)N[C@H](C)CC 70267548 572214250 /nfs/dbraw/zinc/21/42/50/572214250.db2.gz IVTUBJQSEDVPFB-SSDOTTSWSA-N 0 0 174.244 0.442 10 0 ACAERN Cc1cn2nc(CN)sc2n1 20221925 572210221 /nfs/dbraw/zinc/21/02/21/572210221.db2.gz MUJIGCFZYQRLSV-UHFFFAOYSA-N 0 0 168.225 0.558 10 0 ACAERN CC[C@@](C)(C[NH3+])OCC(=O)[O-] 83401085 572210248 /nfs/dbraw/zinc/21/02/48/572210248.db2.gz BFGFVQIPHLPXSC-ZETCQYMHSA-N 0 0 161.201 0.215 10 0 ACAERN CC[C@H](O)[C@@H](C)CCO 36455592 572210256 /nfs/dbraw/zinc/21/02/56/572210256.db2.gz SBEAASQNRARXJX-BQBZGAKWSA-N 0 0 132.203 0.776 10 0 ACAERN C/C=C/N1CCOC1=O 36455692 572210263 /nfs/dbraw/zinc/21/02/63/572210263.db2.gz MMSVQRBGFBVWCX-NSCUHMNNSA-N 0 0 127.143 0.972 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2CCC(=O)C[C@H]2N1 36456252 572210265 /nfs/dbraw/zinc/21/02/65/572210265.db2.gz DETMHLHTQVOTCX-ZQARSLAVSA-N 0 0 197.234 0.259 10 0 ACAERN CC[C@@](C)(O)C(=O)[C@H](C)COC 687795215 572210274 /nfs/dbraw/zinc/21/02/74/572210274.db2.gz NRNMFIRPZITGEE-VXNVDRBHSA-N 0 0 174.240 0.999 10 0 ACAERN COCCOCCC(=O)c1ncc[nH]1 687795256 572210287 /nfs/dbraw/zinc/21/02/87/572210287.db2.gz JQRNAQXWBAQPSZ-UHFFFAOYSA-N 0 0 198.222 0.646 10 0 ACAERN CONC[C@H](O)COC(C)(C)C 70267840 572210292 /nfs/dbraw/zinc/21/02/92/572210292.db2.gz QBLMBDWQVQXXNM-ZETCQYMHSA-N 0 0 177.244 0.313 10 0 ACAERN C[C@@H](OC1(C[NH3+])CCCC1)C(=O)[O-] 83401528 572210228 /nfs/dbraw/zinc/21/02/28/572210228.db2.gz LCPUUCGARHKZOJ-SSDOTTSWSA-N 0 0 187.239 0.748 10 0 ACAERN CCC(CC)(C[NH3+])OCCC(=O)[O-] 83401420 572210234 /nfs/dbraw/zinc/21/02/34/572210234.db2.gz FPYCKFPSYUWVQU-UHFFFAOYSA-N 0 0 189.255 0.995 10 0 ACAERN COC[C@@H](C)C(=O)C(OC)OC 687795211 572210310 /nfs/dbraw/zinc/21/03/10/572210310.db2.gz LTYYAQCJPIONAD-ZCFIWIBFSA-N 0 0 176.212 0.457 10 0 ACAERN COCCCn1cc(CO)ccc1=O 113094485 572210314 /nfs/dbraw/zinc/21/03/14/572210314.db2.gz FNYXRHZRIYOEMM-UHFFFAOYSA-N 0 0 197.234 0.377 10 0 ACAERN CC[C@@H](O[C@@](C)(CC)C[NH3+])C(=O)[O-] 83401016 572210334 /nfs/dbraw/zinc/21/03/34/572210334.db2.gz PMWDSOGUCMDUQQ-APPZFPTMSA-N 0 0 189.255 0.994 10 0 ACAERN CONC[C@H](O)COCC(C)C 70267890 572210343 /nfs/dbraw/zinc/21/03/43/572210343.db2.gz FPXPMYCFWZWECC-QMMMGPOBSA-N 0 0 177.244 0.171 10 0 ACAERN CC[C@H](OC(C)(C)C[NH3+])C(=O)[O-] 83400801 572210344 /nfs/dbraw/zinc/21/03/44/572210344.db2.gz TZFSADAWUARCQD-LURJTMIESA-N 0 0 175.228 0.604 10 0 ACAERN O=C1CCN(Cc2ccno2)CC1 20253757 572210348 /nfs/dbraw/zinc/21/03/48/572210348.db2.gz IUINHDYPVGFTEI-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN CNCc1nnc(N2CC[C@H](C)C2)o1 234413864 572210355 /nfs/dbraw/zinc/21/03/55/572210355.db2.gz QNLYCODCKIPRFW-ZETCQYMHSA-N 0 0 196.254 0.635 10 0 ACAERN CC(C)[C@H](C(=O)[O-])[NH+]1CCNCC1 20216306 572210371 /nfs/dbraw/zinc/21/03/71/572210371.db2.gz LPADQACJEPZUHM-MRVPVSSYSA-N 0 0 186.255 0.001 10 0 ACAERN [NH3+]CC1(OCC(=O)[O-])CCCC1 83401475 572210389 /nfs/dbraw/zinc/21/03/89/572210389.db2.gz WNKDREBYEBGPNB-UHFFFAOYSA-N 0 0 173.212 0.359 10 0 ACAERN CC(=O)Nc1ncnc2cncn12 36458990 572210390 /nfs/dbraw/zinc/21/03/90/572210390.db2.gz PNIWRRCJXNBMKJ-UHFFFAOYSA-N 0 0 177.167 0.083 10 0 ACAERN CC(=O)[C@]1(C)C(=O)OC[C@H]1C 36458691 572210394 /nfs/dbraw/zinc/21/03/94/572210394.db2.gz KMNBVCAHZFHMII-SVGQVSJJSA-N 0 0 156.181 0.775 10 0 ACAERN CCC(CC)(C[NH3+])O[C@H](C)C(=O)[O-] 83401414 572210406 /nfs/dbraw/zinc/21/04/06/572210406.db2.gz GYKMGMYJMKQEBP-SSDOTTSWSA-N 0 0 189.255 0.994 10 0 ACAERN CC(=O)N[C@@H]1C=C[C@H](OC(C)=O)C1 36448296 572210419 /nfs/dbraw/zinc/21/04/19/572210419.db2.gz NHRKRTVHFFROGX-BDAKNGLRSA-N 0 0 183.207 0.383 10 0 ACAERN COC[C@@H](C(C)C)N1C(=O)C=CC1=O 83400266 572210420 /nfs/dbraw/zinc/21/04/20/572210420.db2.gz JNSWLHVDNHTLLO-QMMMGPOBSA-N 0 0 197.234 0.582 10 0 ACAERN Cc1c(-c2nnc(N)o2)cnn1C 20252036 572210421 /nfs/dbraw/zinc/21/04/21/572210421.db2.gz MMAHKNIEIXPSIX-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN COC1=C(C)C(=O)OC1 36455563 572210422 /nfs/dbraw/zinc/21/04/22/572210422.db2.gz DMOCGGOMDLWUGF-UHFFFAOYSA-N 0 0 128.127 0.464 10 0 ACAERN CCO[C@@H]1C[C@H](CO)CO1 36455732 572210434 /nfs/dbraw/zinc/21/04/34/572210434.db2.gz LOORAUJFJMKZES-RQJHMYQMSA-N 0 0 146.186 0.378 10 0 ACAERN CCO[C@@H]1C[C@@H](CO)CO1 36455734 572210439 /nfs/dbraw/zinc/21/04/39/572210439.db2.gz LOORAUJFJMKZES-BQBZGAKWSA-N 0 0 146.186 0.378 10 0 ACAERN CNCc1nnc(NC2(C)CC2)o1 234415997 572210460 /nfs/dbraw/zinc/21/04/60/572210460.db2.gz MGLOICOQKVXMRA-UHFFFAOYSA-N 0 0 182.227 0.753 10 0 ACAERN Cn1nnc(CC(=O)C(C)(C)C)n1 36456049 572210461 /nfs/dbraw/zinc/21/04/61/572210461.db2.gz DZYDIMGSQQLEGS-UHFFFAOYSA-N 0 0 182.227 0.368 10 0 ACAERN CNCc1nnc(NC2CCC2)o1 234416569 572210463 /nfs/dbraw/zinc/21/04/63/572210463.db2.gz DFBHKDCPGWVFAW-UHFFFAOYSA-N 0 0 182.227 0.753 10 0 ACAERN C[C@@H]1CNC(=O)C[C@@H]1C 36455560 572210470 /nfs/dbraw/zinc/21/04/70/572210470.db2.gz YYYQYOANTLJRGZ-NTSWFWBYSA-N 0 0 127.187 0.779 10 0 ACAERN CONC[C@@H](O)COC(C)(C)C 70267839 572210497 /nfs/dbraw/zinc/21/04/97/572210497.db2.gz QBLMBDWQVQXXNM-SSDOTTSWSA-N 0 0 177.244 0.313 10 0 ACAERN CONC[C@@H](O)COCC(C)C 70267889 572210604 /nfs/dbraw/zinc/21/06/04/572210604.db2.gz FPXPMYCFWZWECC-MRVPVSSYSA-N 0 0 177.244 0.171 10 0 ACAERN CC[C@@](C)(C(=O)[O-])[NH+]1CCC1 687712799 572210613 /nfs/dbraw/zinc/21/06/13/572210613.db2.gz CULLDSPROSTSLR-QMMMGPOBSA-N 0 0 157.213 0.945 10 0 ACAERN CN[C@H](c1nccn1C)C(F)F 234413728 572210631 /nfs/dbraw/zinc/21/06/31/572210631.db2.gz HAPZHSNLGHKUDH-YFKPBYRVSA-N 0 0 175.182 0.946 10 0 ACAERN CC[C@@H](O[C@](C)(CC)C[NH3+])C(=O)[O-] 83401018 572210649 /nfs/dbraw/zinc/21/06/49/572210649.db2.gz PMWDSOGUCMDUQQ-VXNVDRBHSA-N 0 0 189.255 0.994 10 0 ACAERN CC[C@@H](OC(C)(C)C[NH3+])C(=O)[O-] 83400802 572210740 /nfs/dbraw/zinc/21/07/40/572210740.db2.gz TZFSADAWUARCQD-ZCFIWIBFSA-N 0 0 175.228 0.604 10 0 ACAERN C=C=C(OC)C(=O)NC(C)C 36455774 572210688 /nfs/dbraw/zinc/21/06/88/572210688.db2.gz LSNMBIUZBFWUPV-UHFFFAOYSA-N 0 0 155.197 0.826 10 0 ACAERN Cc1cc(NCCO)c2c[nH]nc2n1 36459327 572210695 /nfs/dbraw/zinc/21/06/95/572210695.db2.gz MHFZRASSVGGBCC-UHFFFAOYSA-N 0 0 192.222 0.671 10 0 ACAERN O[C@H]1CCO[C@@]2(CCCO2)C1 36458721 572210699 /nfs/dbraw/zinc/21/06/99/572210699.db2.gz HMMAOKRBIYSPTB-YUMQZZPRSA-N 0 0 158.197 0.664 10 0 ACAERN COC[C@H](Nc1nnnn1C)C(C)C 83400342 572210716 /nfs/dbraw/zinc/21/07/16/572210716.db2.gz VKTBLBSZZMDJFO-ZETCQYMHSA-N 0 0 199.258 0.293 10 0 ACAERN COC(OC)C(=O)CCOC(C)C 687795224 572210724 /nfs/dbraw/zinc/21/07/24/572210724.db2.gz QPDDZXGIJVPIFP-UHFFFAOYSA-N 0 0 190.239 0.990 10 0 ACAERN O[C@@H](N1CCOCC1)C(F)(F)F 36456087 572210738 /nfs/dbraw/zinc/21/07/38/572210738.db2.gz OMYCAMUDLRJQLM-RXMQYKEDSA-N 0 0 185.145 0.199 10 0 ACAERN CC(C)OC(=O)CNC[C@@H](C)CO 83402297 572210748 /nfs/dbraw/zinc/21/07/48/572210748.db2.gz IBQUJCMTJPNZDJ-MRVPVSSYSA-N 0 0 189.255 0.156 10 0 ACAERN CC[C@H](NC(=O)C(C)C)C(N)=S 41043211 572210794 /nfs/dbraw/zinc/21/07/94/572210794.db2.gz YLZZSUBQCGVOBU-LURJTMIESA-N 0 0 188.296 0.823 10 0 ACAERN O=C1CN2C[C@H]3CCC[C@@H](C2)C13 36458796 572210804 /nfs/dbraw/zinc/21/08/04/572210804.db2.gz HRCSKGKADVUKEH-JWHQNHQBSA-N 0 0 165.236 0.917 10 0 ACAERN CC(C)CCCNN 20252011 572211258 /nfs/dbraw/zinc/21/12/58/572211258.db2.gz GWCJHEZFIYINAN-UHFFFAOYSA-N 0 0 116.208 0.886 10 0 ACAERN NNCCc1ccsc1 20252022 572210997 /nfs/dbraw/zinc/21/09/97/572210997.db2.gz CNSAFMINZKDEGI-UHFFFAOYSA-N 0 0 142.227 0.754 10 0 ACAERN O=C1CC[C@@H]2C[C@H](O)CCN12 36458680 572211101 /nfs/dbraw/zinc/21/11/01/572211101.db2.gz STJZDQPLOKWGDM-RNFRBKRXSA-N 0 0 155.197 0.132 10 0 ACAERN O[C@@H]1C[C@@H]2C[C@@]23C[C@H]13 36455521 572211125 /nfs/dbraw/zinc/21/11/25/572211125.db2.gz NEYQCGKVCLUOEP-DBRKOABJSA-N 0 0 110.156 0.777 10 0 ACAERN O=C(c1cc[nH]n1)c1cc[nH]n1 36448004 572211109 /nfs/dbraw/zinc/21/11/09/572211109.db2.gz PJYGPNGTUCHYIC-UHFFFAOYSA-N 0 0 162.152 0.364 10 0 ACAERN CCCNOC 36455505 572211232 /nfs/dbraw/zinc/21/12/32/572211232.db2.gz IUVIGVRSTLVOQI-UHFFFAOYSA-N 0 0 89.138 0.547 10 0 ACAERN O[C@@H]1CCCC[C@@H]2O[C@@H]21 36455693 572211250 /nfs/dbraw/zinc/21/12/50/572211250.db2.gz CFFJWXKNBGSSCZ-DSYKOEDSSA-N 0 0 128.171 0.689 10 0 ACAERN OC[C@H](O)[C@H]1CCCn2cccc21 36456039 572211406 /nfs/dbraw/zinc/21/14/06/572211406.db2.gz XTNZTGODUMYWOM-WPRPVWTQSA-N 0 0 181.235 0.719 10 0 ACAERN CC[C@](C)(O)C(=O)[C@H](C)COC 687795212 572211415 /nfs/dbraw/zinc/21/14/15/572211415.db2.gz NRNMFIRPZITGEE-APPZFPTMSA-N 0 0 174.240 0.999 10 0 ACAERN CC[C@@H](C)[NH2+]CCCS(=O)(=O)[O-] 113645093 572213076 /nfs/dbraw/zinc/21/30/76/572213076.db2.gz MXMBYYUGLRLVEX-SSDOTTSWSA-N 0 0 195.284 0.652 10 0 ACAERN Cn1ncc2cccnc2c1=O 196467954 572211434 /nfs/dbraw/zinc/21/14/34/572211434.db2.gz IGNJRGBRLNGYGM-UHFFFAOYSA-N 0 0 161.164 0.329 10 0 ACAERN CONC[C@H](O)COC1CCCC1 70267891 572211451 /nfs/dbraw/zinc/21/14/51/572211451.db2.gz NTHFBMQWXHHMMD-QMMMGPOBSA-N 0 0 189.255 0.458 10 0 ACAERN CC(C)O[C@H]1NC(=O)NC(=O)[C@H]1F 36459266 572211470 /nfs/dbraw/zinc/21/14/70/572211470.db2.gz PQLBXSJNBCIQSW-INEUFUBQSA-N 0 0 190.174 0.755 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H](O)C=C1C 36448099 572211528 /nfs/dbraw/zinc/21/15/28/572211528.db2.gz VFORSOBAAPMABU-HTQZYQBOSA-N 0 0 170.208 0.877 10 0 ACAERN CC(=O)N[C@H]1CCCCNC1=S 36459216 572211547 /nfs/dbraw/zinc/21/15/47/572211547.db2.gz OVSOUQRYHRDAKX-ZETCQYMHSA-N 0 0 186.280 0.592 10 0 ACAERN O=C([O-])[C@H]([NH2+][C@@H]1CCCOC1)C1CC1 83408150 572211549 /nfs/dbraw/zinc/21/15/49/572211549.db2.gz IJVXXPIJVWGBLN-RKDXNWHRSA-N 0 0 199.250 0.618 10 0 ACAERN COc1nc(F)cnc1[C@H](C)O 36455925 572211556 /nfs/dbraw/zinc/21/15/56/572211556.db2.gz XAVUFZKPRGCHRU-BYPYZUCNSA-N 0 0 172.159 0.678 10 0 ACAERN O[C@H](N1CCOCC1)C(F)(F)F 36456088 572211593 /nfs/dbraw/zinc/21/15/93/572211593.db2.gz OMYCAMUDLRJQLM-YFKPBYRVSA-N 0 0 185.145 0.199 10 0 ACAERN COC(=O)C[C@@H]1NC(C)(C)CC1=O 36448333 572211604 /nfs/dbraw/zinc/21/16/04/572211604.db2.gz RBAYEPBUVFMQHY-LURJTMIESA-N 0 0 185.223 0.259 10 0 ACAERN Cc1nn(C)c(C)c1-c1nnc(N)o1 20216106 572211651 /nfs/dbraw/zinc/21/16/51/572211651.db2.gz JBKJRFHCKFMUML-UHFFFAOYSA-N 0 0 193.210 0.669 10 0 ACAERN CCOC(=O)N[C@@H]1COCCO1 196465797 572211652 /nfs/dbraw/zinc/21/16/52/572211652.db2.gz RSTFFFQJIUPFHS-LURJTMIESA-N 0 0 175.184 0.105 10 0 ACAERN Cn1cc(CN2CCC(=O)CC2)cn1 20253768 572211713 /nfs/dbraw/zinc/21/17/13/572211713.db2.gz JFPZFHCOJWYWCS-UHFFFAOYSA-N 0 0 193.250 0.585 10 0 ACAERN COC(=O)C[C@H]1NC(C)(C)CC1=O 36448334 572211717 /nfs/dbraw/zinc/21/17/17/572211717.db2.gz RBAYEPBUVFMQHY-ZCFIWIBFSA-N 0 0 185.223 0.259 10 0 ACAERN COC[C@H](C)C(=O)C(OC)OC 687795210 572211728 /nfs/dbraw/zinc/21/17/28/572211728.db2.gz LTYYAQCJPIONAD-LURJTMIESA-N 0 0 176.212 0.457 10 0 ACAERN CC(=O)[C@@H](CC(C)C)NC=O 196469405 572211736 /nfs/dbraw/zinc/21/17/36/572211736.db2.gz INTHFTCPSFOZNI-MRVPVSSYSA-N 0 0 157.213 0.736 10 0 ACAERN CN(C)C(=O)C[C@H]1C=CC[C@H]1O 36448091 572211753 /nfs/dbraw/zinc/21/17/53/572211753.db2.gz KCABZZVEKBHZLB-HTQZYQBOSA-N 0 0 169.224 0.402 10 0 ACAERN CC(=O)Cc1nn(C)c(=S)o1 36458884 572211757 /nfs/dbraw/zinc/21/17/57/572211757.db2.gz KQIGURHYUPFCQR-UHFFFAOYSA-N 0 0 172.209 0.874 10 0 ACAERN NC(=O)CN1C[C@H]2CCCC[C@@H]2C1=O 196460370 572211782 /nfs/dbraw/zinc/21/17/82/572211782.db2.gz XBLXMKUAPXEHCG-SFYZADRCSA-N 0 0 196.250 0.120 10 0 ACAERN CCc1cn(N)c(=S)nc1N 140405312 572211784 /nfs/dbraw/zinc/21/17/84/572211784.db2.gz RCSFNVKJEZGPKX-UHFFFAOYSA-N 0 0 170.241 0.471 10 0 ACAERN OC1SCOCS1 196465966 572211785 /nfs/dbraw/zinc/21/17/85/572211785.db2.gz JCSWJSJLCYNSPV-UHFFFAOYSA-N 0 0 138.213 0.674 10 0 ACAERN COCC[C@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] 83406956 572211793 /nfs/dbraw/zinc/21/17/93/572211793.db2.gz JSWICTKFFUYXMP-YUMQZZPRSA-N 0 0 189.255 0.816 10 0 ACAERN CCCNc1ncc2c(n1)NC(=O)C2 36456173 572211794 /nfs/dbraw/zinc/21/17/94/572211794.db2.gz FLIDVZNLJRGBGX-UHFFFAOYSA-N 0 0 192.222 0.793 10 0 ACAERN CC[C@@](C)(O)C(=O)[C@@H](C)COC 687795214 572211804 /nfs/dbraw/zinc/21/18/04/572211804.db2.gz NRNMFIRPZITGEE-IONNQARKSA-N 0 0 174.240 0.999 10 0 ACAERN O=C([O-])[C@H]([NH2+][C@H]1CCCOC1)C1CC1 83408148 572211809 /nfs/dbraw/zinc/21/18/09/572211809.db2.gz IJVXXPIJVWGBLN-DTWKUNHWSA-N 0 0 199.250 0.618 10 0 ACAERN O=C1N[C@@H](C2CCCCC2)[C@H]1O 36458845 572211810 /nfs/dbraw/zinc/21/18/10/572211810.db2.gz JHTSLEYVTKBQTI-JGVFFNPUSA-N 0 0 169.224 0.426 10 0 ACAERN c1nc(CN2CCSC2)no1 687712759 572211824 /nfs/dbraw/zinc/21/18/24/572211824.db2.gz JOGSPADMGSSWFE-UHFFFAOYSA-N 0 0 171.225 0.576 10 0 ACAERN CC(C)[C@@H]1O[C@@H](O)[C@H](C)[C@H](O)[C@H]1C 36456115 572211826 /nfs/dbraw/zinc/21/18/26/572211826.db2.gz MYQKFUCUERVTPK-GRDBIXFFSA-N 0 0 188.267 0.993 10 0 ACAERN CC(=O)O[C@H]1CCCC(=O)N1 196468008 572211844 /nfs/dbraw/zinc/21/18/44/572211844.db2.gz JHBJYFXYOZGZCG-ZETCQYMHSA-N 0 0 157.169 0.176 10 0 ACAERN C[C@H]1CC(=O)N(CCCCO)C1=O 40740098 572211869 /nfs/dbraw/zinc/21/18/69/572211869.db2.gz RVNAXNCOXFIMHG-ZETCQYMHSA-N 0 0 185.223 0.154 10 0 ACAERN COCCC1=NC2(CCCC2)C(=O)N1 140404889 572211871 /nfs/dbraw/zinc/21/18/71/572211871.db2.gz ZRBCGEVLJHZENK-UHFFFAOYSA-N 0 0 196.250 0.864 10 0 ACAERN O=C1C=C(Nc2ccccc2)C(=O)N1 36459235 572211874 /nfs/dbraw/zinc/21/18/74/572211874.db2.gz CFHMRJUTHATPLW-UHFFFAOYSA-N 0 0 188.186 0.639 10 0 ACAERN NC(=O)CN1C[C@@H]2CCCC[C@@H]2C1=O 196460349 572211885 /nfs/dbraw/zinc/21/18/85/572211885.db2.gz XBLXMKUAPXEHCG-YUMQZZPRSA-N 0 0 196.250 0.120 10 0 ACAERN CONCc1ccc(C(N)=O)cc1 70267519 572213431 /nfs/dbraw/zinc/21/34/31/572213431.db2.gz WVFXJHJLVSQLRU-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN CC(=O)N[C@@H]1CCCCNC1=S 36459215 572211912 /nfs/dbraw/zinc/21/19/12/572211912.db2.gz OVSOUQRYHRDAKX-SSDOTTSWSA-N 0 0 186.280 0.592 10 0 ACAERN C[C@@H]([C@H]([NH3+])C(=O)[O-])C1(C)N=N1 36486870 572213432 /nfs/dbraw/zinc/21/34/32/572213432.db2.gz ATRUNCZTZLWNMQ-IMJSIDKUSA-N 0 0 157.173 0.216 10 0 ACAERN CCNC(=O)c1c([C@@H](C)O)ccn1C 36456233 572211951 /nfs/dbraw/zinc/21/19/51/572211951.db2.gz KXFRGYUGFMFSEC-SSDOTTSWSA-N 0 0 196.250 0.828 10 0 ACAERN CCO[C@H]1C[C@H](CO)CO1 36455733 572211962 /nfs/dbraw/zinc/21/19/62/572211962.db2.gz LOORAUJFJMKZES-RNFRBKRXSA-N 0 0 146.186 0.378 10 0 ACAERN CONC[C@@H](O)COc1ccccc1 70267838 572212002 /nfs/dbraw/zinc/21/20/02/572212002.db2.gz PKKWFXAYLQTNBF-SECBINFHSA-N 0 0 197.234 0.577 10 0 ACAERN CCO[C@H]1C[C@@H](CO)CO1 36455735 572212023 /nfs/dbraw/zinc/21/20/23/572212023.db2.gz LOORAUJFJMKZES-NKWVEPMBSA-N 0 0 146.186 0.378 10 0 ACAERN CC[C@H]1OC(=O)C[C@@H](O)[C@@H]1C 36455798 572212070 /nfs/dbraw/zinc/21/20/70/572212070.db2.gz NWVLFLLVHIPLNP-RRKCRQDMSA-N 0 0 158.197 0.709 10 0 ACAERN COC(=O)/C=C/[C@@H](C)O 36455581 572212079 /nfs/dbraw/zinc/21/20/79/572212079.db2.gz SUMCTISXZSKAKN-QLSVQJPWSA-N 0 0 130.143 0.096 10 0 ACAERN Cc1c(-c2nc(N)n[nH]2)cnn1C 20252025 572212112 /nfs/dbraw/zinc/21/21/12/572212112.db2.gz CFJGOAVQRCAIOQ-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN Nc1n[nH]cc1CN1CCC1 687712779 572212116 /nfs/dbraw/zinc/21/21/16/572212116.db2.gz LLGOTSFKCDKDQW-UHFFFAOYSA-N 0 0 152.201 0.198 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2CCC(=O)C[C@@H]2N1 36456251 572212120 /nfs/dbraw/zinc/21/21/20/572212120.db2.gz DETMHLHTQVOTCX-YEPSODPASA-N 0 0 197.234 0.259 10 0 ACAERN Nc1noc(=O)n1Cc1ccccc1 36459300 572212127 /nfs/dbraw/zinc/21/21/27/572212127.db2.gz INGXGQDQJRFVBB-UHFFFAOYSA-N 0 0 191.190 0.467 10 0 ACAERN CCCC[N@H+](C)C[C@@H](N)C(=O)[O-] 43699932 572212156 /nfs/dbraw/zinc/21/21/56/572212156.db2.gz FIBPDDUCVAXNPG-SSDOTTSWSA-N 0 0 174.244 0.130 10 0 ACAERN CCONCC(=O)NCC(C)C 70267380 572213901 /nfs/dbraw/zinc/21/39/01/572213901.db2.gz LPQLNTDSBXJBEL-UHFFFAOYSA-N 0 0 174.244 0.300 10 0 ACAERN CON[C@@H](C)C(=O)NC(C)(C)C 70267508 572213902 /nfs/dbraw/zinc/21/39/02/572213902.db2.gz OUFRBNOGOCZABB-LURJTMIESA-N 0 0 174.244 0.441 10 0 ACAERN CCON[C@H](C)C(=O)N1CCCC1 70267593 572213903 /nfs/dbraw/zinc/21/39/03/572213903.db2.gz CPVWXGRWXUTZMX-MRVPVSSYSA-N 0 0 186.255 0.538 10 0 ACAERN OC[C@@H](O)[C@H]1CCCn2cccc21 36456038 572212177 /nfs/dbraw/zinc/21/21/77/572212177.db2.gz XTNZTGODUMYWOM-WCBMZHEXSA-N 0 0 181.235 0.719 10 0 ACAERN CC(C)(O)[C@@H]1C=C[C@]1(C)[C@H](O)CO 36456104 572212195 /nfs/dbraw/zinc/21/21/95/572212195.db2.gz AAHAXBHXUPJFGN-XKSSXDPKSA-N 0 0 186.251 0.303 10 0 ACAERN CC(=O)C[C@@H](CO)CCCO 113641554 572212207 /nfs/dbraw/zinc/21/22/07/572212207.db2.gz KZUUPEDABKNHAX-QMMMGPOBSA-N 0 0 160.213 0.347 10 0 ACAERN CC(=O)n1nc2ccccn2c1=O 196467537 572212239 /nfs/dbraw/zinc/21/22/39/572212239.db2.gz NPWFRCDZKFVTRD-UHFFFAOYSA-N 0 0 177.163 0.156 10 0 ACAERN C[C@@H]1CCN(C)C(=S)N1 36466195 572213905 /nfs/dbraw/zinc/21/39/05/572213905.db2.gz KVUYTCKEJOYTHT-RXMQYKEDSA-N 0 0 144.243 0.585 10 0 ACAERN OC[C@H]1O[C@@H](c2ccccn2)C[C@@H]1O 36448502 572212288 /nfs/dbraw/zinc/21/22/88/572212288.db2.gz GVWBZTKURLZDBD-IVZWLZJFSA-N 0 0 195.218 0.265 10 0 ACAERN Cc1nc2ccc(N)c(F)c2c(=O)[nH]1 36459344 572212294 /nfs/dbraw/zinc/21/22/94/572212294.db2.gz MSPHSXPZAVCZFE-UHFFFAOYSA-N 0 0 193.181 0.953 10 0 ACAERN COc1nc(F)cnc1[C@@H](C)O 36455926 572212299 /nfs/dbraw/zinc/21/22/99/572212299.db2.gz XAVUFZKPRGCHRU-SCSAIBSYSA-N 0 0 172.159 0.678 10 0 ACAERN COC(=O)C[C@H]1CCC[C@H]1O 36455797 572212321 /nfs/dbraw/zinc/21/23/21/572212321.db2.gz ZPDFIJDWUHBDTG-RNFRBKRXSA-N 0 0 158.197 0.711 10 0 ACAERN CC1CC[NH+](C[C@@H](N)C(=O)[O-])CC1 43699899 572212415 /nfs/dbraw/zinc/21/24/15/572212415.db2.gz OXBBMWPGQHUHCY-MRVPVSSYSA-N 0 0 186.255 0.130 10 0 ACAERN CC(=O)CC/C=C/CO 196466454 572212420 /nfs/dbraw/zinc/21/24/20/572212420.db2.gz DMIGVSAGMCJKNS-DUXPYHPUSA-N 0 0 128.171 0.904 10 0 ACAERN O=C1CCN(Cc2ncon2)CC1 20253762 572212424 /nfs/dbraw/zinc/21/24/24/572212424.db2.gz ZFDNMNKXYLCBKS-UHFFFAOYSA-N 0 0 181.195 0.235 10 0 ACAERN O[C@@H]1C=C[C@H]2CC[C@@H]12 43761520 572212437 /nfs/dbraw/zinc/21/24/37/572212437.db2.gz CHVHTNKNFDHNOJ-FSDSQADBSA-N 0 0 110.156 0.943 10 0 ACAERN NC(=O)[C@H]1CCC(=O)N2CCCC[C@@H]12 196467037 572212460 /nfs/dbraw/zinc/21/24/60/572212460.db2.gz LQWXYWHMZKKWPV-YUMQZZPRSA-N 0 0 196.250 0.263 10 0 ACAERN O=C1N[C@@H]2C=C[C@@H]3C=C[C@@H]3[C@@H]12 43761669 572212467 /nfs/dbraw/zinc/21/24/67/572212467.db2.gz GYPPRXMRVLHKHP-RULNZFCNSA-N 0 0 147.177 0.473 10 0 ACAERN CC(=O)N1C[C@H](C)C(=O)C[C@H]1C 196460404 572212482 /nfs/dbraw/zinc/21/24/82/572212482.db2.gz NDINGZGLMDDTIH-NKWVEPMBSA-N 0 0 169.224 0.832 10 0 ACAERN CCC(CC)NC(=O)CNOC 70267468 572213915 /nfs/dbraw/zinc/21/39/15/572213915.db2.gz XZTAHUNHTKHGEO-UHFFFAOYSA-N 0 0 174.244 0.442 10 0 ACAERN Cc1nn(C)c(C)c1CNN 20216098 572212511 /nfs/dbraw/zinc/21/25/11/572212511.db2.gz RKUHJOGDLRBHML-UHFFFAOYSA-N 0 0 154.217 0.000 10 0 ACAERN CC[C@@H](NC(=O)C(C)C)C(N)=S 41043212 572212515 /nfs/dbraw/zinc/21/25/15/572212515.db2.gz YLZZSUBQCGVOBU-ZCFIWIBFSA-N 0 0 188.296 0.823 10 0 ACAERN CCONCC(=O)NC(C)C 70267596 572212533 /nfs/dbraw/zinc/21/25/33/572212533.db2.gz LCLHUTPEYUFAGT-UHFFFAOYSA-N 0 0 160.217 0.052 10 0 ACAERN Cc1c[nH]c(C(N)=O)c(C)c1=O 36466395 572212541 /nfs/dbraw/zinc/21/25/41/572212541.db2.gz URHGISOVQAGVNS-UHFFFAOYSA-N 0 0 166.180 0.091 10 0 ACAERN NC(=O)[C@H]1CCC(=O)N2CCCC[C@H]12 196467048 572212542 /nfs/dbraw/zinc/21/25/42/572212542.db2.gz LQWXYWHMZKKWPV-JGVFFNPUSA-N 0 0 196.250 0.263 10 0 ACAERN CC(C)(C)C1OCC(=O)CO1 36466315 572212576 /nfs/dbraw/zinc/21/25/76/572212576.db2.gz AMKQDPWTEVGOBL-UHFFFAOYSA-N 0 0 158.197 0.975 10 0 ACAERN C=CC(=O)O[C@@H]1CCCC1=O 36466257 572212571 /nfs/dbraw/zinc/21/25/71/572212571.db2.gz VRTTZRCPRQGGDU-SSDOTTSWSA-N 0 0 154.165 0.837 10 0 ACAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCNCC1 20216308 572212586 /nfs/dbraw/zinc/21/25/86/572212586.db2.gz LPADQACJEPZUHM-QMMMGPOBSA-N 0 0 186.255 0.001 10 0 ACAERN CC(=O)O[C@@H]1CCCC(=O)N1 196467997 572212594 /nfs/dbraw/zinc/21/25/94/572212594.db2.gz JHBJYFXYOZGZCG-SSDOTTSWSA-N 0 0 157.169 0.176 10 0 ACAERN CCONC[C@@H](O)COC(C)(C)C 70267643 572213921 /nfs/dbraw/zinc/21/39/21/572213921.db2.gz BEALFYQKFBWRFG-MRVPVSSYSA-N 0 0 191.271 0.704 10 0 ACAERN Cc1nc2sc(CN)nn2c1C 20221924 572212636 /nfs/dbraw/zinc/21/26/36/572212636.db2.gz ZHACCNXRYNZALK-UHFFFAOYSA-N 0 0 182.252 0.866 10 0 ACAERN CC[C@H](C)[NH2+]CCCS(=O)(=O)[O-] 113645091 572213925 /nfs/dbraw/zinc/21/39/25/572213925.db2.gz MXMBYYUGLRLVEX-ZETCQYMHSA-N 0 0 195.284 0.652 10 0 ACAERN O=CNCc1noc(C2CC2)n1 140414456 572212675 /nfs/dbraw/zinc/21/26/75/572212675.db2.gz OYPIXUZKTODLAC-UHFFFAOYSA-N 0 0 167.168 0.193 10 0 ACAERN CC(C)C[C@@H](CC[NH3+])S(=O)(=O)[O-] 113643625 572213928 /nfs/dbraw/zinc/21/39/28/572213928.db2.gz LEAKZLSCYQVUHC-SSDOTTSWSA-N 0 0 195.284 0.638 10 0 ACAERN NNCCCc1ccco1 20252020 572212688 /nfs/dbraw/zinc/21/26/88/572212688.db2.gz AKYNLEXIVFCPKE-UHFFFAOYSA-N 0 0 140.186 0.676 10 0 ACAERN CC[C@H](COC)[N@H+](C)[C@@H](C)C(=O)[O-] 83406677 572213277 /nfs/dbraw/zinc/21/32/77/572213277.db2.gz UCUCWAARNCOGMQ-JGVFFNPUSA-N 0 0 189.255 0.816 10 0 ACAERN CCONC[C@H](O)COC(C)C 70267634 572212783 /nfs/dbraw/zinc/21/27/83/572212783.db2.gz PFWZUMYPNQHHRB-QMMMGPOBSA-N 0 0 177.244 0.313 10 0 ACAERN CCC[NH2+]CC(=O)[N-]OCC 70267974 572212790 /nfs/dbraw/zinc/21/27/90/572212790.db2.gz RDEBVYASWNVHAA-UHFFFAOYSA-N 0 0 160.217 0.054 10 0 ACAERN CCON[C@H](C)C(=O)NC(C)C 70267401 572212834 /nfs/dbraw/zinc/21/28/34/572212834.db2.gz SCPISZAAJYZMMH-SSDOTTSWSA-N 0 0 174.244 0.441 10 0 ACAERN CONCC(=O)N1CCCCCC1 70267435 572212840 /nfs/dbraw/zinc/21/28/40/572212840.db2.gz JSTXXJWTOXDFSZ-UHFFFAOYSA-N 0 0 186.255 0.540 10 0 ACAERN CCONCC(=O)NCCC(C)C 70267379 572212844 /nfs/dbraw/zinc/21/28/44/572212844.db2.gz YJZJFQCNTMYSON-UHFFFAOYSA-N 0 0 188.271 0.690 10 0 ACAERN CON[C@H](C)C(=O)NCC(C)C 70267512 572212867 /nfs/dbraw/zinc/21/28/67/572212867.db2.gz VWISDHKTWJRGAD-SSDOTTSWSA-N 0 0 174.244 0.298 10 0 ACAERN NC(=O)CN1C[C@@H]2CCCC[C@H]2C1=O 196460340 572212885 /nfs/dbraw/zinc/21/28/85/572212885.db2.gz XBLXMKUAPXEHCG-JGVFFNPUSA-N 0 0 196.250 0.120 10 0 ACAERN CCCNC(=O)[C@@H](C)NOCC 70267423 572212900 /nfs/dbraw/zinc/21/29/00/572212900.db2.gz HJQXXZLTDGKQLS-SSDOTTSWSA-N 0 0 174.244 0.442 10 0 ACAERN CCCC[C@H]([NH3+])CCS(=O)(=O)[O-] 113643261 572212902 /nfs/dbraw/zinc/21/29/02/572212902.db2.gz AWEUFEVMPWJVJN-ZETCQYMHSA-N 0 0 195.284 0.782 10 0 ACAERN CC1CC[NH+](C[C@H](N)C(=O)[O-])CC1 43699898 572212939 /nfs/dbraw/zinc/21/29/39/572212939.db2.gz OXBBMWPGQHUHCY-QMMMGPOBSA-N 0 0 186.255 0.130 10 0 ACAERN CCONCC(=O)NC(C)(C)CC 70267404 572212941 /nfs/dbraw/zinc/21/29/41/572212941.db2.gz FJGNZLCJXHJYKJ-UHFFFAOYSA-N 0 0 188.271 0.832 10 0 ACAERN CC(C)C[C@H](CC[NH3+])S(=O)(=O)[O-] 113643627 572212944 /nfs/dbraw/zinc/21/29/44/572212944.db2.gz LEAKZLSCYQVUHC-ZETCQYMHSA-N 0 0 195.284 0.638 10 0 ACAERN CCOC(=O)CCC(=O)NOC 70267325 572212961 /nfs/dbraw/zinc/21/29/61/572212961.db2.gz VNPDOGGNTWSRHC-UHFFFAOYSA-N 0 0 175.184 0.007 10 0 ACAERN CO[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1 196467813 572212963 /nfs/dbraw/zinc/21/29/63/572212963.db2.gz ZXFXXCUAVWXSCJ-XSPKLOCKSA-N 0 0 190.239 0.534 10 0 ACAERN CCON[C@H](C)C(=O)N(C)C 70267407 572212967 /nfs/dbraw/zinc/21/29/67/572212967.db2.gz XCXSGCPMHSTQTK-ZCFIWIBFSA-N 0 0 160.217 0.004 10 0 ACAERN CCONCC(=O)OC(C)C 70267928 572212970 /nfs/dbraw/zinc/21/29/70/572212970.db2.gz XSKVMLACYKGHJX-UHFFFAOYSA-N 0 0 161.201 0.479 10 0 ACAERN CON[C@@H](C)C(=O)NC1CCCC1 70267475 572212978 /nfs/dbraw/zinc/21/29/78/572212978.db2.gz MHPZFWXVWCSIMT-ZETCQYMHSA-N 0 0 186.255 0.585 10 0 ACAERN CCC(C)(C)NC(=O)CNOC 70267495 572212981 /nfs/dbraw/zinc/21/29/81/572212981.db2.gz YNRGTDVDZGMKTK-UHFFFAOYSA-N 0 0 174.244 0.442 10 0 ACAERN CCON[C@@H](C)C(=O)NC(C)(C)C 70267417 572212982 /nfs/dbraw/zinc/21/29/82/572212982.db2.gz WZMJSSRJRVJSBS-ZETCQYMHSA-N 0 0 188.271 0.831 10 0 ACAERN CC1(C(F)F)NCCN1 36466124 572213010 /nfs/dbraw/zinc/21/30/10/572213010.db2.gz PXFXOJZZKPMOET-UHFFFAOYSA-N 0 0 136.145 0.161 10 0 ACAERN CONCC(=O)N1CCCCC1 70267459 572213020 /nfs/dbraw/zinc/21/30/20/572213020.db2.gz WWVBKSKIOFCGLM-UHFFFAOYSA-N 0 0 172.228 0.150 10 0 ACAERN CC[C@@H](COC)[N@H+](C)[C@@H](C)C(=O)[O-] 83406672 572213024 /nfs/dbraw/zinc/21/30/24/572213024.db2.gz UCUCWAARNCOGMQ-YUMQZZPRSA-N 0 0 189.255 0.816 10 0 ACAERN O[C@H](C(F)F)[C@H]1COCCO1 687712865 572213940 /nfs/dbraw/zinc/21/39/40/572213940.db2.gz SESRFEVKAGVFNX-UHNVWZDZSA-N 0 0 168.139 0.028 10 0 ACAERN CC(C)(C)[C@@H](C[NH3+])CS(=O)(=O)[O-] 113643311 572213029 /nfs/dbraw/zinc/21/30/29/572213029.db2.gz ISGPAAUEMSZIKH-LURJTMIESA-N 0 0 195.284 0.495 10 0 ACAERN CCCCOC(=O)CNOC 70267942 572213047 /nfs/dbraw/zinc/21/30/47/572213047.db2.gz HLOQIXJKOVWYDG-UHFFFAOYSA-N 0 0 161.201 0.481 10 0 ACAERN Cc1ccc(S(=O)(=O)NN)s1 20255595 572213050 /nfs/dbraw/zinc/21/30/50/572213050.db2.gz FCKGCGKBIFOJHE-UHFFFAOYSA-N 0 0 192.265 0.209 10 0 ACAERN CCCC[C@@H]([NH3+])CCS(=O)(=O)[O-] 113643259 572213063 /nfs/dbraw/zinc/21/30/63/572213063.db2.gz AWEUFEVMPWJVJN-SSDOTTSWSA-N 0 0 195.284 0.782 10 0 ACAERN CCONCC(=O)N[C@H](C)C(C)C 70267579 572213068 /nfs/dbraw/zinc/21/30/68/572213068.db2.gz CGIZTNBQEUZQBU-MRVPVSSYSA-N 0 0 188.271 0.688 10 0 ACAERN CCCC[N@H+](C)C[C@H](N)C(=O)[O-] 43699931 572213082 /nfs/dbraw/zinc/21/30/82/572213082.db2.gz FIBPDDUCVAXNPG-ZETCQYMHSA-N 0 0 174.244 0.130 10 0 ACAERN C[C@@H]1CC[C@@H](CO)OC1 140409109 572213093 /nfs/dbraw/zinc/21/30/93/572213093.db2.gz LGVYCKVSGCAMTI-RQJHMYQMSA-N 0 0 130.187 0.794 10 0 ACAERN CON[C@H](C)C(=O)NC(C)(C)C 70267509 572213099 /nfs/dbraw/zinc/21/30/99/572213099.db2.gz OUFRBNOGOCZABB-ZCFIWIBFSA-N 0 0 174.244 0.441 10 0 ACAERN COc1nc2c(cc1C(N)=O)CCC2 196460381 572213145 /nfs/dbraw/zinc/21/31/45/572213145.db2.gz OLBAQVNAYBADJQ-UHFFFAOYSA-N 0 0 192.218 0.678 10 0 ACAERN Nc1n[nH]cc1C(=O)C(F)F 687712858 572213947 /nfs/dbraw/zinc/21/39/47/572213947.db2.gz FORSMZHVWSLOCB-UHFFFAOYSA-N 0 0 161.111 0.440 10 0 ACAERN CCONC[C@@H](O)COCC1CC1 70267633 572213165 /nfs/dbraw/zinc/21/31/65/572213165.db2.gz RGJQTBCMICOVJQ-SECBINFHSA-N 0 0 189.255 0.315 10 0 ACAERN COC1(OC)C(=O)[C@H]2CC[C@@H]1C2 196463264 572213176 /nfs/dbraw/zinc/21/31/76/572213176.db2.gz UMSQYDGHJFVBPC-NKWVEPMBSA-N 0 0 170.208 0.975 10 0 ACAERN CN1CC[C@@H]([NH2+][C@H](C(=O)[O-])C2CC2)C1 83407977 572213178 /nfs/dbraw/zinc/21/31/78/572213178.db2.gz GJQQAMOQORMWGC-BDAKNGLRSA-N 0 0 198.266 0.143 10 0 ACAERN CCON[C@H](C)C(=O)NCC(C)C 70267422 572213179 /nfs/dbraw/zinc/21/31/79/572213179.db2.gz UJHIYZRDTBAKIO-MRVPVSSYSA-N 0 0 188.271 0.688 10 0 ACAERN Cc1nnc(CN2CCC(=O)CC2)o1 20253764 572213180 /nfs/dbraw/zinc/21/31/80/572213180.db2.gz LYIGOGVGGACLJC-UHFFFAOYSA-N 0 0 195.222 0.543 10 0 ACAERN O=C1C[C@@H]2C[C@@]23C[C@H]13 36466045 572213188 /nfs/dbraw/zinc/21/31/88/572213188.db2.gz HVJXHHAGFITTDM-WYDQCIBASA-N 0 0 108.140 0.985 10 0 ACAERN CCC[C@H](C)NC(=O)CNOCC 70267555 572213204 /nfs/dbraw/zinc/21/32/04/572213204.db2.gz RFXASSWLUXWNCY-QMMMGPOBSA-N 0 0 188.271 0.832 10 0 ACAERN CCONCC(=O)N(CC)CC 70267550 572213207 /nfs/dbraw/zinc/21/32/07/572213207.db2.gz NKBFYHRJXKJFNQ-UHFFFAOYSA-N 0 0 174.244 0.396 10 0 ACAERN COC(=O)Nc1ncncn1 140411596 572213213 /nfs/dbraw/zinc/21/32/13/572213213.db2.gz UQNKOJYOVWTPRE-UHFFFAOYSA-N 0 0 154.129 0.050 10 0 ACAERN CC(C)=C1[C@@H](O)C=C[C@H]1O 36466149 572213950 /nfs/dbraw/zinc/21/39/50/572213950.db2.gz OHXNYGKWGLBRFJ-KNVOCYPGSA-N 0 0 140.182 0.614 10 0 ACAERN CC1(CC[C@H]([NH3+])C(=O)[O-])N=N1 36486862 572213951 /nfs/dbraw/zinc/21/39/51/572213951.db2.gz YHZILLMARKDNKF-BYPYZUCNSA-N 0 0 157.173 0.361 10 0 ACAERN CCONCC(=O)N(C)C(C)C 70267584 572213242 /nfs/dbraw/zinc/21/32/42/572213242.db2.gz QHFQVVOLMOUDKO-UHFFFAOYSA-N 0 0 174.244 0.394 10 0 ACAERN CCONC[C@H](O)COCC1CC1 70267632 572213252 /nfs/dbraw/zinc/21/32/52/572213252.db2.gz RGJQTBCMICOVJQ-VIFPVBQESA-N 0 0 189.255 0.315 10 0 ACAERN CC(C)(C)[NH2+]C/C=C/S(=O)(=O)[O-] 113646133 572213271 /nfs/dbraw/zinc/21/32/71/572213271.db2.gz GGXCXZLMUXWPRE-GQCTYLIASA-N 0 0 193.268 0.776 10 0 ACAERN CC1=N/C(=C/C(C)C)C(=O)N1CCO 36466943 572213280 /nfs/dbraw/zinc/21/32/80/572213280.db2.gz UTHSZBLVXQALRD-RMKNXTFCSA-N 0 0 196.250 0.779 10 0 ACAERN CN1CC[C@H]([NH2+][C@H](C(=O)[O-])C2CC2)C1 83407972 572213303 /nfs/dbraw/zinc/21/33/03/572213303.db2.gz GJQQAMOQORMWGC-IUCAKERBSA-N 0 0 198.266 0.143 10 0 ACAERN OC[C@H]1CC=C[C@H]1CO 36466092 572213321 /nfs/dbraw/zinc/21/33/21/572213321.db2.gz SJKGGZRWMOIWIZ-NKWVEPMBSA-N 0 0 128.171 0.163 10 0 ACAERN CON[C@H](C)C(=O)NC1CCCC1 70267476 572213329 /nfs/dbraw/zinc/21/33/29/572213329.db2.gz MHPZFWXVWCSIMT-SSDOTTSWSA-N 0 0 186.255 0.585 10 0 ACAERN CCNC(=O)[C@H](C)NOCC 70267411 572213369 /nfs/dbraw/zinc/21/33/69/572213369.db2.gz ZITDKGNESRUFBV-LURJTMIESA-N 0 0 160.217 0.052 10 0 ACAERN CCOC(=O)N[C@H]1COCCO1 196465809 572213354 /nfs/dbraw/zinc/21/33/54/572213354.db2.gz RSTFFFQJIUPFHS-ZCFIWIBFSA-N 0 0 175.184 0.105 10 0 ACAERN OCc1noc(C(F)(F)F)c1CO 36466959 572213374 /nfs/dbraw/zinc/21/33/74/572213374.db2.gz UHRYDPXECCBUPB-UHFFFAOYSA-N 0 0 197.112 0.678 10 0 ACAERN CCONCC(=O)N1CCCC1 70267370 572213389 /nfs/dbraw/zinc/21/33/89/572213389.db2.gz OBNDOPKTNJGRNF-UHFFFAOYSA-N 0 0 172.228 0.150 10 0 ACAERN CC(=O)N1C[C@H](C)C(=O)C[C@@H]1C 196460413 572213440 /nfs/dbraw/zinc/21/34/40/572213440.db2.gz NDINGZGLMDDTIH-BQBZGAKWSA-N 0 0 169.224 0.832 10 0 ACAERN CC(=O)N1C[C@@H](C)C(=O)C[C@@H]1C 196460394 572213449 /nfs/dbraw/zinc/21/34/49/572213449.db2.gz NDINGZGLMDDTIH-RQJHMYQMSA-N 0 0 169.224 0.832 10 0 ACAERN CCONCC(=O)N[C@@H](C)C(C)C 70267578 572213957 /nfs/dbraw/zinc/21/39/57/572213957.db2.gz CGIZTNBQEUZQBU-QMMMGPOBSA-N 0 0 188.271 0.688 10 0 ACAERN CC(C)(C)[NH2+]C/C=C\S(=O)(=O)[O-] 113646132 572213461 /nfs/dbraw/zinc/21/34/61/572213461.db2.gz GGXCXZLMUXWPRE-XQRVVYSFSA-N 0 0 193.268 0.776 10 0 ACAERN NC(=O)[C@@H]1CCC(=O)N2CCCC[C@H]12 196467027 572213476 /nfs/dbraw/zinc/21/34/76/572213476.db2.gz LQWXYWHMZKKWPV-HTQZYQBOSA-N 0 0 196.250 0.263 10 0 ACAERN NC(=O)[C@@H]1CCC(=O)N2CCCC[C@@H]12 196467021 572213491 /nfs/dbraw/zinc/21/34/91/572213491.db2.gz LQWXYWHMZKKWPV-SFYZADRCSA-N 0 0 196.250 0.263 10 0 ACAERN C[C@H](c1cnn(C)c1)[N@H+](C)CC(=O)[O-] 83403604 572213505 /nfs/dbraw/zinc/21/35/05/572213505.db2.gz IKSXELKHUUUVAQ-SSDOTTSWSA-N 0 0 197.238 0.498 10 0 ACAERN CO[P@]1(=O)CC[C@H](CO)O1 36476069 572213961 /nfs/dbraw/zinc/21/39/61/572213961.db2.gz QJCWLFLRBQXLAZ-GPXNAGAYSA-N 0 0 166.113 0.607 10 0 ACAERN CCON[C@@H](C)C(=O)NCC(C)C 70267421 572213962 /nfs/dbraw/zinc/21/39/62/572213962.db2.gz UJHIYZRDTBAKIO-QMMMGPOBSA-N 0 0 188.271 0.688 10 0 ACAERN CC(=O)N1C[C@@H](C)C(=O)C[C@H]1C 196460384 572213540 /nfs/dbraw/zinc/21/35/40/572213540.db2.gz NDINGZGLMDDTIH-RNFRBKRXSA-N 0 0 169.224 0.832 10 0 ACAERN CCC[C@H](C)NC(=O)[C@H](C)NOC 70268290 572213546 /nfs/dbraw/zinc/21/35/46/572213546.db2.gz NWVOCTDPDWJTGG-YUMQZZPRSA-N 0 0 188.271 0.831 10 0 ACAERN O=C([O-])[C@@H]([NH2+]C1CCC1)C1CC1 83407861 572213558 /nfs/dbraw/zinc/21/35/58/572213558.db2.gz TYTBNDFXSDXSTO-QMMMGPOBSA-N 0 0 169.224 0.992 10 0 ACAERN NC(=O)CN1C[C@H]2CCCC[C@H]2C1=O 196460358 572213587 /nfs/dbraw/zinc/21/35/87/572213587.db2.gz XBLXMKUAPXEHCG-HTQZYQBOSA-N 0 0 196.250 0.120 10 0 ACAERN COCC[C@@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] 83406959 572213592 /nfs/dbraw/zinc/21/35/92/572213592.db2.gz JSWICTKFFUYXMP-SFYZADRCSA-N 0 0 189.255 0.816 10 0 ACAERN CC1=N[C@@](C)(O)CC1 196468800 572213596 /nfs/dbraw/zinc/21/35/96/572213596.db2.gz MMVRWWUSPKLPNM-LURJTMIESA-N 0 0 113.160 0.950 10 0 ACAERN O[C@@H](C(F)F)[C@@H]1COCCO1 687712863 572213968 /nfs/dbraw/zinc/21/39/68/572213968.db2.gz SESRFEVKAGVFNX-CRCLSJGQSA-N 0 0 168.139 0.028 10 0 ACAERN C[C@@H]([C@@H]([NH3+])C(=O)[O-])C1(C)N=N1 36486874 572213618 /nfs/dbraw/zinc/21/36/18/572213618.db2.gz ATRUNCZTZLWNMQ-IUYQGCFVSA-N 0 0 157.173 0.216 10 0 ACAERN CONCC(=O)NCCC(C)C 70267466 572213625 /nfs/dbraw/zinc/21/36/25/572213625.db2.gz JYSYOXUDWSFKOS-UHFFFAOYSA-N 0 0 174.244 0.300 10 0 ACAERN C[C@@H](c1cnn(C)c1)[N@H+](C)CC(=O)[O-] 83403602 572213643 /nfs/dbraw/zinc/21/36/43/572213643.db2.gz IKSXELKHUUUVAQ-ZETCQYMHSA-N 0 0 197.238 0.498 10 0 ACAERN CCONCC(=O)NC1CCCC1 70267362 572213646 /nfs/dbraw/zinc/21/36/46/572213646.db2.gz QLRXBQOGMVFCSA-UHFFFAOYSA-N 0 0 186.255 0.586 10 0 ACAERN CCONCC(=O)NC(C)(C)C 70267551 572213654 /nfs/dbraw/zinc/21/36/54/572213654.db2.gz PMFFZYZJAFGLJS-UHFFFAOYSA-N 0 0 174.244 0.442 10 0 ACAERN C[C@@H]1CCC(=O)N[C@H]1CCCO 36466510 572213657 /nfs/dbraw/zinc/21/36/57/572213657.db2.gz HSAQYRLKUMBKGG-SFYZADRCSA-N 0 0 171.240 0.674 10 0 ACAERN CCON[C@@H](C)C(=O)NC1CC1 70267402 572213683 /nfs/dbraw/zinc/21/36/83/572213683.db2.gz CBHNZADARHEJDA-LURJTMIESA-N 0 0 172.228 0.195 10 0 ACAERN CCCCNC(=O)CNOCC 70267378 572213670 /nfs/dbraw/zinc/21/36/70/572213670.db2.gz NKYJPXJDLRWYMZ-UHFFFAOYSA-N 0 0 174.244 0.444 10 0 ACAERN CO[P@@]1(=O)CC[C@@H](CO)O1 36476070 572213719 /nfs/dbraw/zinc/21/37/19/572213719.db2.gz QJCWLFLRBQXLAZ-RRAGMBSWSA-N 0 0 166.113 0.607 10 0 ACAERN CONCC(=O)NC1CCCCC1 70267456 572213976 /nfs/dbraw/zinc/21/39/76/572213976.db2.gz UMZNPLDMNCQAOH-UHFFFAOYSA-N 0 0 186.255 0.586 10 0 ACAERN CCCNC(=O)[C@H](C)NOCC 70267424 572213977 /nfs/dbraw/zinc/21/39/77/572213977.db2.gz HJQXXZLTDGKQLS-ZETCQYMHSA-N 0 0 174.244 0.442 10 0 ACAERN C=CC(=O)O[C@H]1CCCC1=O 36466258 572213782 /nfs/dbraw/zinc/21/37/82/572213782.db2.gz VRTTZRCPRQGGDU-ZETCQYMHSA-N 0 0 154.165 0.837 10 0 ACAERN CCON[C@@H](C)C(=O)N1CCCC1 70267592 572213887 /nfs/dbraw/zinc/21/38/87/572213887.db2.gz CPVWXGRWXUTZMX-QMMMGPOBSA-N 0 0 186.255 0.538 10 0 ACAERN CC[C@H](C)NC(=O)CCCO 41167518 572213857 /nfs/dbraw/zinc/21/38/57/572213857.db2.gz ZQRJNGWXFHQMNZ-ZETCQYMHSA-N 0 0 159.229 0.674 10 0 ACAERN CCONC[C@H](O)COC(C)(C)C 70267642 572213894 /nfs/dbraw/zinc/21/38/94/572213894.db2.gz BEALFYQKFBWRFG-QMMMGPOBSA-N 0 0 191.271 0.704 10 0 ACAERN C/C=C/[C@@H](O)[C@H](C)O 36466064 572213870 /nfs/dbraw/zinc/21/38/70/572213870.db2.gz HTIMRBZOFJVAFL-NBZFHMRBSA-N 0 0 116.160 0.304 10 0 ACAERN CCCCNC(=O)CNOC 70267465 572213983 /nfs/dbraw/zinc/21/39/83/572213983.db2.gz BDUBCIJVLFOKGR-UHFFFAOYSA-N 0 0 160.217 0.054 10 0 ACAERN CC[C@@H](C)NC(=O)CCCO 41167516 572214027 /nfs/dbraw/zinc/21/40/27/572214027.db2.gz ZQRJNGWXFHQMNZ-SSDOTTSWSA-N 0 0 159.229 0.674 10 0 ACAERN COCCCc1nc(O)c(C)c(=O)[nH]1 83438990 572214042 /nfs/dbraw/zinc/21/40/42/572214042.db2.gz OGYGMNYXBORFNY-UHFFFAOYSA-N 0 0 198.222 0.363 10 0 ACAERN CCNC(=O)[C@@H](C)NOCC 70267410 572214124 /nfs/dbraw/zinc/21/41/24/572214124.db2.gz ZITDKGNESRUFBV-ZCFIWIBFSA-N 0 0 160.217 0.052 10 0 ACAERN COCCC[C@@H](O)[C@H]1CCOC1 83439243 572214126 /nfs/dbraw/zinc/21/41/26/572214126.db2.gz AHGLMKBYBWCLKC-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN CCON[C@@H](C)C(=O)N(C)C 70267406 572214135 /nfs/dbraw/zinc/21/41/35/572214135.db2.gz XCXSGCPMHSTQTK-LURJTMIESA-N 0 0 160.217 0.004 10 0 ACAERN CN1CC[NH2+]C[C@H]1c1cccc(O)c1 20268357 572214140 /nfs/dbraw/zinc/21/41/40/572214140.db2.gz CCQPYANBLJWDTO-NSHDSACASA-N 0 0 192.262 0.968 10 0 ACAERN O=C([O-])C[N@H+](C1CC1)[C@H]1CCCOC1 83406185 572214156 /nfs/dbraw/zinc/21/41/56/572214156.db2.gz ZXDQWNYOBNFBDL-VIFPVBQESA-N 0 0 199.250 0.714 10 0 ACAERN CCCNC(=O)[C@@H](C)NOC 70267514 572214188 /nfs/dbraw/zinc/21/41/88/572214188.db2.gz LDCIMTJNGKALQJ-ZCFIWIBFSA-N 0 0 160.217 0.052 10 0 ACAERN Nc1cc(=O)n2ccsc2n1 36466425 572214195 /nfs/dbraw/zinc/21/41/95/572214195.db2.gz IBMIXMRIMBWZNU-UHFFFAOYSA-N 0 0 167.193 0.338 10 0 ACAERN O[C@H]1CCC[C@@]12C=CCO2 43763148 572214939 /nfs/dbraw/zinc/21/49/39/572214939.db2.gz QYULFZKAPJCHRV-JGVFFNPUSA-N 0 0 140.182 0.856 10 0 ACAERN COCCC[C@H](O)c1ccnn1C 83439175 572214202 /nfs/dbraw/zinc/21/42/02/572214202.db2.gz VDCJJMVCXFDARD-VIFPVBQESA-N 0 0 184.239 0.880 10 0 ACAERN CCCNC(=O)[C@H](C)NOC 70267515 572214211 /nfs/dbraw/zinc/21/42/11/572214211.db2.gz LDCIMTJNGKALQJ-LURJTMIESA-N 0 0 160.217 0.052 10 0 ACAERN CCONCC(=O)NC(CC)CC 70267381 572214252 /nfs/dbraw/zinc/21/42/52/572214252.db2.gz XFUMDBKRZMMVLJ-UHFFFAOYSA-N 0 0 188.271 0.832 10 0 ACAERN C[C@H]([C@@H]([NH3+])C(=O)[O-])C1(C)N=N1 36486876 572214304 /nfs/dbraw/zinc/21/43/04/572214304.db2.gz ATRUNCZTZLWNMQ-QWWZWVQMSA-N 0 0 157.173 0.216 10 0 ACAERN COCCC[C@H](O)[C@H]1CCOC1 83439240 572214316 /nfs/dbraw/zinc/21/43/16/572214316.db2.gz AHGLMKBYBWCLKC-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN COC(=O)C[C@@H]1CCNC(=O)C1 196478834 572214329 /nfs/dbraw/zinc/21/43/29/572214329.db2.gz WHGLASNEYKCMNL-ZCFIWIBFSA-N 0 0 171.196 0.076 10 0 ACAERN CN[C@@H](C)c1nc(CCCOC)no1 83438894 572214514 /nfs/dbraw/zinc/21/45/14/572214514.db2.gz KJKCNTOLFNSXAX-ZETCQYMHSA-N 0 0 199.254 0.929 10 0 ACAERN CCONCC(=O)N1CCCCC1 70267371 572214336 /nfs/dbraw/zinc/21/43/36/572214336.db2.gz LJFARIOFANTGQT-UHFFFAOYSA-N 0 0 186.255 0.540 10 0 ACAERN CC(C)(C)[C@H](C[NH3+])CS(=O)(=O)[O-] 113643313 572214360 /nfs/dbraw/zinc/21/43/60/572214360.db2.gz ISGPAAUEMSZIKH-ZCFIWIBFSA-N 0 0 195.284 0.495 10 0 ACAERN CCONCc1ccc(C(N)=O)cc1 70267428 572214372 /nfs/dbraw/zinc/21/43/72/572214372.db2.gz RDDBOFNGMIZYSA-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN CO[P@]1(=O)CC[C@@H](CO)O1 36476071 572214380 /nfs/dbraw/zinc/21/43/80/572214380.db2.gz QJCWLFLRBQXLAZ-XUOSJQGZSA-N 0 0 166.113 0.607 10 0 ACAERN CONCC(=O)NC1CCCC1 70267450 572214398 /nfs/dbraw/zinc/21/43/98/572214398.db2.gz JINUWELMFGIFOX-UHFFFAOYSA-N 0 0 172.228 0.196 10 0 ACAERN C[C@H]1CCN(C)C(=S)N1 36466196 572214403 /nfs/dbraw/zinc/21/44/03/572214403.db2.gz KVUYTCKEJOYTHT-YFKPBYRVSA-N 0 0 144.243 0.585 10 0 ACAERN C[C@@H](O)[C@H](O)C(F)(F)F 36466184 572214411 /nfs/dbraw/zinc/21/44/11/572214411.db2.gz JVFRFBXBGRJPBM-GBXIJSLDSA-N 0 0 144.092 0.290 10 0 ACAERN CO[P@@]1(=O)CC[C@H](CO)O1 36476068 572214414 /nfs/dbraw/zinc/21/44/14/572214414.db2.gz QJCWLFLRBQXLAZ-FWOIEVBISA-N 0 0 166.113 0.607 10 0 ACAERN NC(=O)c1ccccc1-c1nc[nH]n1 140413108 572214417 /nfs/dbraw/zinc/21/44/17/572214417.db2.gz DUDZLGAJFZESLG-UHFFFAOYSA-N 0 0 188.190 0.571 10 0 ACAERN CCONC[C@@H](O)COC(C)C 70267635 572214422 /nfs/dbraw/zinc/21/44/22/572214422.db2.gz PFWZUMYPNQHHRB-MRVPVSSYSA-N 0 0 177.244 0.313 10 0 ACAERN CC(C)C[C@@H]([NH3+])CCS(=O)(=O)[O-] 113646182 572214424 /nfs/dbraw/zinc/21/44/24/572214424.db2.gz YHGWGXDJPRSCPK-ZETCQYMHSA-N 0 0 195.284 0.638 10 0 ACAERN CCC[C@@H](C)NC(=O)CNOCC 70267554 572214426 /nfs/dbraw/zinc/21/44/26/572214426.db2.gz RFXASSWLUXWNCY-MRVPVSSYSA-N 0 0 188.271 0.832 10 0 ACAERN CCCOC(=O)NC(N)=S 196474657 572214430 /nfs/dbraw/zinc/21/44/30/572214430.db2.gz FNKBRKJZCSEGKL-UHFFFAOYSA-N 0 0 162.214 0.366 10 0 ACAERN CC1(CC[C@@H]([NH3+])C(=O)[O-])N=N1 36486864 572214444 /nfs/dbraw/zinc/21/44/44/572214444.db2.gz YHZILLMARKDNKF-SCSAIBSYSA-N 0 0 157.173 0.361 10 0 ACAERN Cc1nc(N(C)C)nc(C)c1C[NH3+] 20274304 572214451 /nfs/dbraw/zinc/21/44/51/572214451.db2.gz 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/nfs/dbraw/zinc/21/45/26/572214526.db2.gz GOIBFXWZSVKEMC-NSHDSACASA-N 0 0 192.262 0.968 10 0 ACAERN CCON[C@H](C)C(=O)NC1CC1 70267403 572214530 /nfs/dbraw/zinc/21/45/30/572214530.db2.gz CBHNZADARHEJDA-ZCFIWIBFSA-N 0 0 172.228 0.195 10 0 ACAERN CCCCOC(=O)CNOCC 70267931 572214579 /nfs/dbraw/zinc/21/45/79/572214579.db2.gz MRMTXPCVEINRPA-UHFFFAOYSA-N 0 0 175.228 0.871 10 0 ACAERN CN[C@H](c1nc[nH]n1)C(F)F 687712878 572214648 /nfs/dbraw/zinc/21/46/48/572214648.db2.gz AEYNZNSWRONPNC-VKHMYHEASA-N 0 0 162.143 0.330 10 0 ACAERN CCCNC(=O)CNOCC 70267382 572214650 /nfs/dbraw/zinc/21/46/50/572214650.db2.gz IWOHMRJZVBDOCU-UHFFFAOYSA-N 0 0 160.217 0.054 10 0 ACAERN CCONCC(=O)N[C@@H](C)CC 70267549 572214654 /nfs/dbraw/zinc/21/46/54/572214654.db2.gz IVTUBJQSEDVPFB-ZETCQYMHSA-N 0 0 174.244 0.442 10 0 ACAERN CC(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H](C(N)=O)C2 196476465 572214673 /nfs/dbraw/zinc/21/46/73/572214673.db2.gz NLMMPKSUVIIQJN-BZNPZCIMSA-N 0 0 197.234 0.450 10 0 ACAERN COCCCC(=O)Cc1cnn(C)c1 83439074 572214716 /nfs/dbraw/zinc/21/47/16/572214716.db2.gz RRELXGCJXBXQEX-UHFFFAOYSA-N 0 0 196.250 0.958 10 0 ACAERN O=C(CCCO)NC1CCCC1 41168409 572214738 /nfs/dbraw/zinc/21/47/38/572214738.db2.gz ZJRWYELVBQSSLW-UHFFFAOYSA-N 0 0 171.240 0.818 10 0 ACAERN CCONC[C@H](O)c1ccco1 70268409 572214989 /nfs/dbraw/zinc/21/49/89/572214989.db2.gz JVEQKPTYHMYYMO-ZETCQYMHSA-N 0 0 171.196 0.854 10 0 ACAERN COCCCc1nc(C)cc(=O)[nH]1 83438975 572214762 /nfs/dbraw/zinc/21/47/62/572214762.db2.gz RLUIZLNVGXVHOL-UHFFFAOYSA-N 0 0 182.223 0.657 10 0 ACAERN CCC[C@H]1NC(=O)O[C@@H]1CO 196475590 572214803 /nfs/dbraw/zinc/21/48/03/572214803.db2.gz PUWAKRINDPOSLG-PHDIDXHHSA-N 0 0 159.185 0.256 10 0 ACAERN CO[C@H]1C=CC[C@@H](CO)O1 196472701 572214830 /nfs/dbraw/zinc/21/48/30/572214830.db2.gz USWZSVOYTUOFIM-NKWVEPMBSA-N 0 0 144.170 0.296 10 0 ACAERN CCCC[C@H](NC(C)=O)C(N)=O 168045134 572214854 /nfs/dbraw/zinc/21/48/54/572214854.db2.gz JFOMFXPGCCGWEY-ZETCQYMHSA-N 0 0 172.228 0.167 10 0 ACAERN COCCC[C@@H](O)[C@@H]1CCOC1 83439237 572215000 /nfs/dbraw/zinc/21/50/00/572215000.db2.gz AHGLMKBYBWCLKC-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN COCCC[C@H](O)c1nccn1C 83439141 572214895 /nfs/dbraw/zinc/21/48/95/572214895.db2.gz HGEHNEYPPBHLRR-QMMMGPOBSA-N 0 0 184.239 0.880 10 0 ACAERN CCC[C@@H]1NC(=O)O[C@H]1CO 196475577 572214908 /nfs/dbraw/zinc/21/49/08/572214908.db2.gz PUWAKRINDPOSLG-WDSKDSINSA-N 0 0 159.185 0.256 10 0 ACAERN CC(=O)OC[C@@H]1[C@@H]2CC[C@H]1[C@@H](O)C2 196475414 572214946 /nfs/dbraw/zinc/21/49/46/572214946.db2.gz UHVQLVHSTAOYDE-KYXWUPHJSA-N 0 0 184.235 0.957 10 0 ACAERN CCN(CC)C(=O)[C@@H](C)NOC 70268295 572214957 /nfs/dbraw/zinc/21/49/57/572214957.db2.gz STFICVDGSYTBKU-SSDOTTSWSA-N 0 0 174.244 0.394 10 0 ACAERN CCC[C@@H]1NC(=O)O[C@@H]1CO 196475601 572214977 /nfs/dbraw/zinc/21/49/77/572214977.db2.gz PUWAKRINDPOSLG-NTSWFWBYSA-N 0 0 159.185 0.256 10 0 ACAERN CCC(C)(C)NC(=O)[C@@H](C)NOC 70268291 572215004 /nfs/dbraw/zinc/21/50/04/572215004.db2.gz LELLRUKHCNPRNK-SSDOTTSWSA-N 0 0 188.271 0.831 10 0 ACAERN COCCCc1noc([C@H](C)N)n1 83438856 572215012 /nfs/dbraw/zinc/21/50/12/572215012.db2.gz RTPOKVLXJBFAAU-LURJTMIESA-N 0 0 185.227 0.668 10 0 ACAERN CCC(C)(C)NC(=O)[C@H](C)NOC 70268292 572215025 /nfs/dbraw/zinc/21/50/25/572215025.db2.gz LELLRUKHCNPRNK-ZETCQYMHSA-N 0 0 188.271 0.831 10 0 ACAERN CCCCN(C)S(=O)(=O)NOC 70268356 572215030 /nfs/dbraw/zinc/21/50/30/572215030.db2.gz UCFFMQGOJYUXCD-UHFFFAOYSA-N 0 0 196.272 0.114 10 0 ACAERN COCCC[C@@H](O)c1cnn(C)c1 83439344 572215050 /nfs/dbraw/zinc/21/50/50/572215050.db2.gz NIFOZAJUFDKNBF-SECBINFHSA-N 0 0 184.239 0.880 10 0 ACAERN O=C([O-])C[N@H+](C1CC1)[C@@H]1CCCOC1 83406187 572215066 /nfs/dbraw/zinc/21/50/66/572215066.db2.gz ZXDQWNYOBNFBDL-SECBINFHSA-N 0 0 199.250 0.714 10 0 ACAERN COCCC[C@@H](O)c1ccnn1C 83439173 572215075 /nfs/dbraw/zinc/21/50/75/572215075.db2.gz VDCJJMVCXFDARD-SECBINFHSA-N 0 0 184.239 0.880 10 0 ACAERN CN1CC[NH2+]C[C@H]1c1ccncc1 20268264 572215109 /nfs/dbraw/zinc/21/51/09/572215109.db2.gz RTOSTZSUVOVERG-JTQLQIEISA-N 0 0 177.251 0.658 10 0 ACAERN Cn1ncc(CN2CCCSC2)n1 687795531 572215111 /nfs/dbraw/zinc/21/51/11/572215111.db2.gz BDDWKJTVNUIKFC-UHFFFAOYSA-N 0 0 198.295 0.712 10 0 ACAERN CN1CC[NH2+]C[C@@H]1c1cccc(O)c1 20268355 572215162 /nfs/dbraw/zinc/21/51/62/572215162.db2.gz CCQPYANBLJWDTO-LLVKDONJSA-N 0 0 192.262 0.968 10 0 ACAERN CCNCc1nc(CCCOC)no1 83438933 572215179 /nfs/dbraw/zinc/21/51/79/572215179.db2.gz UPVZRBKOUJIWDG-UHFFFAOYSA-N 0 0 199.254 0.758 10 0 ACAERN CC1(C)CC(=O)N1[C@@H]1COCC[C@H]1O 687795532 572215206 /nfs/dbraw/zinc/21/52/06/572215206.db2.gz DZCJVRLIQKJWNV-HTQZYQBOSA-N 0 0 199.250 0.147 10 0 ACAERN CCONC[C@@H](O)c1ccco1 70268410 572215212 /nfs/dbraw/zinc/21/52/12/572215212.db2.gz JVEQKPTYHMYYMO-SSDOTTSWSA-N 0 0 171.196 0.854 10 0 ACAERN CC1(C)CC(=O)N1[C@H]1COCC[C@@H]1O 687795535 572215218 /nfs/dbraw/zinc/21/52/18/572215218.db2.gz DZCJVRLIQKJWNV-YUMQZZPRSA-N 0 0 199.250 0.147 10 0 ACAERN c1nc2n(n1)CCCN2[C@H]1CCOC1 687795580 572215243 /nfs/dbraw/zinc/21/52/43/572215243.db2.gz 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/nfs/dbraw/zinc/21/54/45/572215445.db2.gz JOWCTUQLQDGGAC-QMMMGPOBSA-N 0 0 198.270 0.018 10 0 ACAERN CCN(CC)C(=O)[C@H](C)NOC 70268296 572215456 /nfs/dbraw/zinc/21/54/56/572215456.db2.gz STFICVDGSYTBKU-ZETCQYMHSA-N 0 0 174.244 0.394 10 0 ACAERN COCCCc1ncc(N)cn1 83438967 572215467 /nfs/dbraw/zinc/21/54/67/572215467.db2.gz ZYIRDHUGMRQKRY-UHFFFAOYSA-N 0 0 167.212 0.638 10 0 ACAERN COCCC[C@@H](O)Cc1cnn(C)c1 83439125 572215473 /nfs/dbraw/zinc/21/54/73/572215473.db2.gz SGZOBCPOWULCEI-SNVBAGLBSA-N 0 0 198.266 0.750 10 0 ACAERN CCN(C(=O)CNOC)C1CC1 70268388 572215474 /nfs/dbraw/zinc/21/54/74/572215474.db2.gz PMGBIHNNPXJUFK-UHFFFAOYSA-N 0 0 172.228 0.148 10 0 ACAERN CNCc1nc(CCCOC)no1 83438938 572215510 /nfs/dbraw/zinc/21/55/10/572215510.db2.gz ZVWLSGARAHQLDB-UHFFFAOYSA-N 0 0 185.227 0.368 10 0 ACAERN O=C(CCCO)NC[C@@H]1CCCO1 41203771 572215538 /nfs/dbraw/zinc/21/55/38/572215538.db2.gz UINZNIYXLRXHFI-QMMMGPOBSA-N 0 0 187.239 0.054 10 0 ACAERN COC[C@@H](C)NOCC[NH+](C)C 393361293 572215541 /nfs/dbraw/zinc/21/55/41/572215541.db2.gz FNCDZVWNFWPGIU-MRVPVSSYSA-N 0 0 176.260 0.104 10 0 ACAERN O=CNCc1ccc(NC=O)cc1 196479098 572215551 /nfs/dbraw/zinc/21/55/51/572215551.db2.gz IQZGABZQALMBIR-UHFFFAOYSA-N 0 0 178.191 0.501 10 0 ACAERN CNc1oc(C)nc1C(N)=O 196479581 572215557 /nfs/dbraw/zinc/21/55/57/572215557.db2.gz YYMMRLGUTJCQCW-UHFFFAOYSA-N 0 0 155.157 0.124 10 0 ACAERN O[C@@H](C(F)F)[C@H]1COCCO1 687712864 572215559 /nfs/dbraw/zinc/21/55/59/572215559.db2.gz SESRFEVKAGVFNX-RFZPGFLSSA-N 0 0 168.139 0.028 10 0 ACAERN CCONCc1cccc(C(N)=O)c1 70268377 572215578 /nfs/dbraw/zinc/21/55/78/572215578.db2.gz GSKKYOQVHZXEKQ-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN CN[C@H](C)c1nc(CCCOC)no1 83438895 572215599 /nfs/dbraw/zinc/21/55/99/572215599.db2.gz KJKCNTOLFNSXAX-SSDOTTSWSA-N 0 0 199.254 0.929 10 0 ACAERN c1nc2n(n1)CCCN2[C@@H]1CCOC1 687795579 572215614 /nfs/dbraw/zinc/21/56/14/572215614.db2.gz VCXCQLNUKJDWRE-MRVPVSSYSA-N 0 0 194.238 0.277 10 0 ACAERN CONCc1cccc(C(N)=O)c1 70268378 572215634 /nfs/dbraw/zinc/21/56/34/572215634.db2.gz XZRXNVSKBXRFJH-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN O=C(CCCO)NCc1ccncc1 41206647 572215651 /nfs/dbraw/zinc/21/56/51/572215651.db2.gz JXNRVOOWLGVWNL-UHFFFAOYSA-N 0 0 194.234 0.470 10 0 ACAERN COCCCc1nc(O)cc(=O)[nH]1 83438989 572215667 /nfs/dbraw/zinc/21/56/67/572215667.db2.gz OHHDYFDTDNLPMH-UHFFFAOYSA-N 0 0 184.195 0.055 10 0 ACAERN COC(=O)C[C@H]1CCNC(=O)C1 196478848 572215672 /nfs/dbraw/zinc/21/56/72/572215672.db2.gz WHGLASNEYKCMNL-LURJTMIESA-N 0 0 171.196 0.076 10 0 ACAERN CO[C@@H]1C=CC[C@H](CO)O1 196472681 572215690 /nfs/dbraw/zinc/21/56/90/572215690.db2.gz USWZSVOYTUOFIM-RQJHMYQMSA-N 0 0 144.170 0.296 10 0 ACAERN CC1(C)CC(=O)N1[C@@H]1COCC[C@@H]1O 687795534 572215691 /nfs/dbraw/zinc/21/56/91/572215691.db2.gz DZCJVRLIQKJWNV-SFYZADRCSA-N 0 0 199.250 0.147 10 0 ACAERN CC[C@H](COC)[NH+]1CC(C(=O)[O-])C1 83415864 572218061 /nfs/dbraw/zinc/21/80/61/572218061.db2.gz RHBAOFXWXJTJTE-MRVPVSSYSA-N 0 0 187.239 0.428 10 0 ACAERN 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C[C@H](Oc1cc(F)ccc1N)C(N)=O 20389399 572218765 /nfs/dbraw/zinc/21/87/65/572218765.db2.gz XMMKRVWMOITGSD-YFKPBYRVSA-N 0 0 198.197 0.661 10 0 ACAERN O=C1CCN(C2CC2)C12COC2 711972876 572218909 /nfs/dbraw/zinc/21/89/09/572218909.db2.gz CVKROXDKQLTEBV-UHFFFAOYSA-N 0 0 167.208 0.193 10 0 ACAERN CC[C@H]1C[C@H]1NS(=O)(=O)CC 234105509 572218910 /nfs/dbraw/zinc/21/89/10/572218910.db2.gz LKWNBAJWFBPLGY-NKWVEPMBSA-N 0 0 177.269 0.724 10 0 ACAERN O=C(OCCO)N1CC[C@@H](C2CC2)C1 400031127 572218891 /nfs/dbraw/zinc/21/88/91/572218891.db2.gz HEWMDSSGDADSTI-SECBINFHSA-N 0 0 199.250 0.847 10 0 ACAERN Cn1nnnc1[C@H]1CCCCC(=O)C1 687923363 572218979 /nfs/dbraw/zinc/21/89/79/572218979.db2.gz MGANICRBUBAXIK-ZETCQYMHSA-N 0 0 194.238 0.827 10 0 ACAERN COCCCc1ncc(CO)cn1 83440852 572219020 /nfs/dbraw/zinc/21/90/20/572219020.db2.gz QZEVNFLHTKRDQR-UHFFFAOYSA-N 0 0 182.223 0.548 10 0 ACAERN COC(=O)/C=C\CN1CCOC[C@H]1C 393363091 572219021 /nfs/dbraw/zinc/21/90/21/572219021.db2.gz YAWAWTNULIGOPX-ZBJFTSOASA-N 0 0 199.250 0.436 10 0 ACAERN CC[C@@H](COC)[N@H+](CC)CC(=O)[O-] 83410703 572219102 /nfs/dbraw/zinc/21/91/02/572219102.db2.gz HPSXUSDTZNYODO-QMMMGPOBSA-N 0 0 189.255 0.818 10 0 ACAERN COCCCc1noc(CC(C)=O)n1 83440964 572219158 /nfs/dbraw/zinc/21/91/58/572219158.db2.gz XDPROHIMCYTPPC-UHFFFAOYSA-N 0 0 198.222 0.780 10 0 ACAERN COCC[C@@H](C)[NH+]1CC(C(=O)[O-])C1 83416397 572219181 /nfs/dbraw/zinc/21/91/81/572219181.db2.gz LNDLMYWXTVEAFU-SSDOTTSWSA-N 0 0 187.239 0.428 10 0 ACAERN CC[C@@H](CO)Nc1cnnn1CC 300981507 572219220 /nfs/dbraw/zinc/21/92/20/572219220.db2.gz SBYQPJGEJLCUKF-ZETCQYMHSA-N 0 0 184.243 0.481 10 0 ACAERN CCONCCCS(=O)(=O)CC 83441836 572219227 /nfs/dbraw/zinc/21/92/27/572219227.db2.gz TVMOFLNCDDHWAL-UHFFFAOYSA-N 0 0 195.284 0.352 10 0 ACAERN CC(C)[C@@H](C)NC(N)=O 20362167 572219204 /nfs/dbraw/zinc/21/92/04/572219204.db2.gz YUZXIASGTDHYTR-RXMQYKEDSA-N 0 0 130.191 0.699 10 0 ACAERN COCCCc1nccc(C=O)n1 83440799 572219346 /nfs/dbraw/zinc/21/93/46/572219346.db2.gz IOIGMCNCUFHJEP-UHFFFAOYSA-N 0 0 180.207 0.868 10 0 ACAERN CCC(CC)[NH2+]CC(=O)[O-] 20376252 572219417 /nfs/dbraw/zinc/21/94/17/572219417.db2.gz OBISJXQRFPCTDF-UHFFFAOYSA-N 0 0 145.202 0.849 10 0 ACAERN COCC[C@H](C)[NH+]1CC(C(=O)[O-])C1 83416395 572219442 /nfs/dbraw/zinc/21/94/42/572219442.db2.gz LNDLMYWXTVEAFU-ZETCQYMHSA-N 0 0 187.239 0.428 10 0 ACAERN COC(=O)/C=C/CN1CCOC[C@H]1C 393363088 572219482 /nfs/dbraw/zinc/21/94/82/572219482.db2.gz YAWAWTNULIGOPX-CDAZIORVSA-N 0 0 199.250 0.436 10 0 ACAERN CN(C[C@@H]1CCC[C@@H]1O)[S@](C)=O 689298540 572219602 /nfs/dbraw/zinc/21/96/02/572219602.db2.gz QHFLLQYIFSJXPB-UBJUHAIHSA-N 0 0 191.296 0.373 10 0 ACAERN COC(=O)CN[C@@H]1CCCOCC1 83424241 572219612 /nfs/dbraw/zinc/21/96/12/572219612.db2.gz KFDYTWXPPBYHOW-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN CC(=O)CCN1CCO[C@@H](C)C1 20362255 572219629 /nfs/dbraw/zinc/21/96/29/572219629.db2.gz CCCRNAXXZNXBIF-VIFPVBQESA-N 0 0 171.240 0.686 10 0 ACAERN O=C(OCCO)N1CC[C@H](C2CC2)C1 400031128 572219668 /nfs/dbraw/zinc/21/96/68/572219668.db2.gz HEWMDSSGDADSTI-VIFPVBQESA-N 0 0 199.250 0.847 10 0 ACAERN Cn1nnnc1[C@@H]1CCCCC(=O)C1 687923356 572219690 /nfs/dbraw/zinc/21/96/90/572219690.db2.gz MGANICRBUBAXIK-SSDOTTSWSA-N 0 0 194.238 0.827 10 0 ACAERN CN(C[C@@H]1CCC[C@@H]1O)[S@@](C)=O 689298541 572219822 /nfs/dbraw/zinc/21/98/22/572219822.db2.gz QHFLLQYIFSJXPB-YVZVNANGSA-N 0 0 191.296 0.373 10 0 ACAERN CC(C)[C@H](C)NC(N)=O 20362168 572219880 /nfs/dbraw/zinc/21/98/80/572219880.db2.gz YUZXIASGTDHYTR-YFKPBYRVSA-N 0 0 130.191 0.699 10 0 ACAERN CC(=O)CC(=O)NCC1(O)CCCC1 83465256 572220996 /nfs/dbraw/zinc/22/09/96/572220996.db2.gz AKFNHRDEUUFTMD-UHFFFAOYSA-N 0 0 199.250 0.387 10 0 ACAERN O=C1CN[C@H](c2ccc(F)cc2)CN1 20440541 572220997 /nfs/dbraw/zinc/22/09/97/572220997.db2.gz AHIXXCXCKOTBNB-VIFPVBQESA-N 0 0 194.209 0.586 10 0 ACAERN C[C@H](CN1CCCC1=O)C(N)=S 36678135 572219988 /nfs/dbraw/zinc/21/99/88/572219988.db2.gz ZIDBCVUXLIQJDS-ZCFIWIBFSA-N 0 0 186.280 0.531 10 0 ACAERN CC[C@H]1OCC[C@@H]1c1nc(CN)no1 234105858 572220031 /nfs/dbraw/zinc/22/00/31/572220031.db2.gz OQTUIKPORGPOES-NKWVEPMBSA-N 0 0 197.238 0.811 10 0 ACAERN CCS(=O)(=O)CCCC[C@H](C)O 83443773 572220127 /nfs/dbraw/zinc/22/01/27/572220127.db2.gz ICQRGXMAJDKTNT-QMMMGPOBSA-N 0 0 194.296 0.972 10 0 ACAERN CCS(=O)(=O)CCCC[C@@H](C)O 83443771 572220310 /nfs/dbraw/zinc/22/03/10/572220310.db2.gz ICQRGXMAJDKTNT-MRVPVSSYSA-N 0 0 194.296 0.972 10 0 ACAERN C[C@@H](Oc1cc(F)ccc1N)C(N)=O 20389392 572220365 /nfs/dbraw/zinc/22/03/65/572220365.db2.gz XMMKRVWMOITGSD-RXMQYKEDSA-N 0 0 198.197 0.661 10 0 ACAERN CNc1cncc(-c2cn(C)nn2)n1 687796838 572220517 /nfs/dbraw/zinc/22/05/17/572220517.db2.gz KJFHCHBBHBBTSI-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN CC(C)N1C(=O)[C@H]2CCCN2C1=O 36755984 572220521 /nfs/dbraw/zinc/22/05/21/572220521.db2.gz KXNBENAMJVCADI-SSDOTTSWSA-N 0 0 182.223 0.821 10 0 ACAERN Cc1cc(NC(=O)CCO)no1 36757692 572220525 /nfs/dbraw/zinc/22/05/25/572220525.db2.gz PFNBIRTYFWOGNT-UHFFFAOYSA-N 0 0 170.168 0.304 10 0 ACAERN CN(Cc1ccncc1)C(N)=S 36776730 572220547 /nfs/dbraw/zinc/22/05/47/572220547.db2.gz VZXBVIFRNFYHSR-UHFFFAOYSA-N 0 0 181.264 0.757 10 0 ACAERN OCCN1CC(OCC(F)(F)F)C1 687923693 572220571 /nfs/dbraw/zinc/22/05/71/572220571.db2.gz UKZIMNNZHZOZTP-UHFFFAOYSA-N 0 0 199.172 0.242 10 0 ACAERN CC[C@@](C)(O)CNCc1ncccn1 83465392 572220651 /nfs/dbraw/zinc/22/06/51/572220651.db2.gz BOMDLAFAXCZEKE-SNVBAGLBSA-N 0 0 195.266 0.727 10 0 ACAERN CC1=CC(C)=N[C@H](O)N1 36724810 572221029 /nfs/dbraw/zinc/22/10/29/572221029.db2.gz LOFROBVUKKNRFS-ZCFIWIBFSA-N 0 0 126.159 0.230 10 0 ACAERN CC1=CC(C)=N[C@@H](O)N1 36724812 572221065 /nfs/dbraw/zinc/22/10/65/572221065.db2.gz LOFROBVUKKNRFS-LURJTMIESA-N 0 0 126.159 0.230 10 0 ACAERN CC(C)N1C[C@H](C)NCC1=O 20439695 572221221 /nfs/dbraw/zinc/22/12/21/572221221.db2.gz DQPXZBPTXJFDPT-ZETCQYMHSA-N 0 0 156.229 0.215 10 0 ACAERN CCn1nncc1NCCC(=O)OC 300986870 572221236 /nfs/dbraw/zinc/22/12/36/572221236.db2.gz SWIQRTASFFDBHV-UHFFFAOYSA-N 0 0 198.226 0.273 10 0 ACAERN Cc1nnoc1C=O 20443835 572221306 /nfs/dbraw/zinc/22/13/06/572221306.db2.gz OZQNPLMMRZRMTM-UHFFFAOYSA-N 0 0 112.088 0.191 10 0 ACAERN CC(C)[C@H](C)NC(=S)NN 20523577 572224855 /nfs/dbraw/zinc/22/48/55/572224855.db2.gz RZSFLGFORKYZAI-YFKPBYRVSA-N 0 0 161.274 0.369 10 0 ACAERN CCOc1c(C=O)c(C)nn1C 20444859 572221396 /nfs/dbraw/zinc/22/13/96/572221396.db2.gz WWXQTQQTIKFEAR-UHFFFAOYSA-N 0 0 168.196 0.940 10 0 ACAERN OCc1noc(-c2ccco2)n1 36761500 572221457 /nfs/dbraw/zinc/22/14/57/572221457.db2.gz VMAXEYFFTRBDAI-UHFFFAOYSA-N 0 0 166.136 0.822 10 0 ACAERN CC[C@](C)(O)CNC(=O)CC(C)=O 83465253 572221467 /nfs/dbraw/zinc/22/14/67/572221467.db2.gz XFIKNDJTCNWLIY-VIFPVBQESA-N 0 0 187.239 0.243 10 0 ACAERN C[C@H](C[NH2+]CC(C)(C)O)C(=O)[O-] 83465173 572221659 /nfs/dbraw/zinc/22/16/59/572221659.db2.gz XVTBGANKSWGXCY-ZCFIWIBFSA-N 0 0 175.228 0.068 10 0 ACAERN Cc1cc(C)nc(NCCC(N)=O)n1 36747452 572221677 /nfs/dbraw/zinc/22/16/77/572221677.db2.gz GGOCPOLZZPIRFJ-UHFFFAOYSA-N 0 0 194.238 0.381 10 0 ACAERN CC[C@@](C)(O)CNC(=O)CC(C)=O 83465254 572221681 /nfs/dbraw/zinc/22/16/81/572221681.db2.gz XFIKNDJTCNWLIY-SECBINFHSA-N 0 0 187.239 0.243 10 0 ACAERN CC[C@](C)(O)C[NH2+]CCC(=O)[O-] 83465259 572221798 /nfs/dbraw/zinc/22/17/98/572221798.db2.gz LQMVWMWLAPVOQB-QMMMGPOBSA-N 0 0 175.228 0.212 10 0 ACAERN COCC(=O)N(C)[C@@H](C)COC 70285416 572221803 /nfs/dbraw/zinc/22/18/03/572221803.db2.gz IYYRENVMXQGCCY-ZETCQYMHSA-N 0 0 175.228 0.126 10 0 ACAERN CC[C@@](C)(O)C[NH2+]CCC(=O)[O-] 83465260 572221806 /nfs/dbraw/zinc/22/18/06/572221806.db2.gz LQMVWMWLAPVOQB-MRVPVSSYSA-N 0 0 175.228 0.212 10 0 ACAERN CCS(=O)(=O)CCCC(N)=S 83441848 572221838 /nfs/dbraw/zinc/22/18/38/572221838.db2.gz NCJDIYWUJCCUIW-UHFFFAOYSA-N 0 0 195.309 0.487 10 0 ACAERN C[N@@H+]1CCc2c(c[nH]c2C(=O)[O-])C1 20442081 572222032 /nfs/dbraw/zinc/22/20/32/572222032.db2.gz OYDBAXUUAIAACB-UHFFFAOYSA-N 0 0 180.207 0.701 10 0 ACAERN Cc1n[nH]c(=S)n1CCC(N)=O 36747570 572222078 /nfs/dbraw/zinc/22/20/78/572222078.db2.gz MGJRGEVZAWPTSH-UHFFFAOYSA-N 0 0 186.240 0.125 10 0 ACAERN CC(C)[C@H](CCO)Nc1cnnn1C 300983693 572222146 /nfs/dbraw/zinc/22/21/46/572222146.db2.gz SIPSERRHXIHHNK-QMMMGPOBSA-N 0 0 198.270 0.634 10 0 ACAERN Cn1ncc(CN2C(=O)CC2(C)C)n1 687796841 572222121 /nfs/dbraw/zinc/22/21/21/572222121.db2.gz AUJMVOWFTZKGTF-UHFFFAOYSA-N 0 0 194.238 0.326 10 0 ACAERN CN(Cc1cccnc1)C(N)=S 36771499 572222168 /nfs/dbraw/zinc/22/21/68/572222168.db2.gz ZYNGRUBSFWNQRF-UHFFFAOYSA-N 0 0 181.264 0.757 10 0 ACAERN CC(C)OC(=O)CNCC(C)(C)O 83464779 572222221 /nfs/dbraw/zinc/22/22/21/572222221.db2.gz WINWOEJKACPTLM-UHFFFAOYSA-N 0 0 189.255 0.299 10 0 ACAERN Cc1nn(C)c(N2CCCC2)c1CO 20467924 572222304 /nfs/dbraw/zinc/22/23/04/572222304.db2.gz HTYOTYGOWGSWDD-UHFFFAOYSA-N 0 0 195.266 0.821 10 0 ACAERN CC[C@H]1OCC[C@@H]1c1nnc(CN)o1 234107507 572222308 /nfs/dbraw/zinc/22/23/08/572222308.db2.gz WTZZUDXXKMUUQO-NKWVEPMBSA-N 0 0 197.238 0.811 10 0 ACAERN Cc1nn(C)c(-n2ccnc2)c1CO 20468290 572222311 /nfs/dbraw/zinc/22/23/11/572222311.db2.gz JCLQSADVDZCARV-UHFFFAOYSA-N 0 0 192.222 0.407 10 0 ACAERN Cc1csc(NCCC(N)=O)n1 36747512 572222312 /nfs/dbraw/zinc/22/23/12/572222312.db2.gz KGCJJBGVIZJTNN-UHFFFAOYSA-N 0 0 185.252 0.739 10 0 ACAERN CC(C)N1CCN[C@H](C)C1=O 20439687 572222322 /nfs/dbraw/zinc/22/23/22/572222322.db2.gz IXEFYKRPDOGDIC-SSDOTTSWSA-N 0 0 156.229 0.215 10 0 ACAERN CCCCc1noc(CO)n1 36757704 572222324 /nfs/dbraw/zinc/22/23/24/572222324.db2.gz GGHUVKQOIHRJDT-UHFFFAOYSA-N 0 0 156.185 0.905 10 0 ACAERN CC(C)[C@@H](CCO)Nc1cnnn1C 300983692 572222357 /nfs/dbraw/zinc/22/23/57/572222357.db2.gz SIPSERRHXIHHNK-MRVPVSSYSA-N 0 0 198.270 0.634 10 0 ACAERN CC(C)(C)c1nnc(CO)o1 20440814 572222370 /nfs/dbraw/zinc/22/23/70/572222370.db2.gz JPHXTAHKLUTXOO-UHFFFAOYSA-N 0 0 156.185 0.859 10 0 ACAERN C[C@@H](C[NH2+]CC(C)(C)O)C(=O)[O-] 83465172 572222414 /nfs/dbraw/zinc/22/24/14/572222414.db2.gz XVTBGANKSWGXCY-LURJTMIESA-N 0 0 175.228 0.068 10 0 ACAERN C[C@H](O)[C@@H](C)O[C@@H]1CCOC1 687797457 572223824 /nfs/dbraw/zinc/22/38/24/572223824.db2.gz FTDPGWJVJWFWNK-XLPZGREQSA-N 0 0 160.213 0.561 10 0 ACAERN CC[C@](C)(O)CNCc1ncccn1 83465391 572222523 /nfs/dbraw/zinc/22/25/23/572222523.db2.gz BOMDLAFAXCZEKE-JTQLQIEISA-N 0 0 195.266 0.727 10 0 ACAERN CC1=CC[C@H](C(=O)[O-])[N@H+](C)C1 20446547 572222531 /nfs/dbraw/zinc/22/25/31/572222531.db2.gz QSDQHORHWFEZLC-SSDOTTSWSA-N 0 0 155.197 0.721 10 0 ACAERN O=C1CN[C@@H](c2ccccc2F)CN1 20440536 572222618 /nfs/dbraw/zinc/22/26/18/572222618.db2.gz WWAVTIAOUUKGDT-SECBINFHSA-N 0 0 194.209 0.586 10 0 ACAERN COCC(=O)N(C)[C@H](C)COC 70285418 572222666 /nfs/dbraw/zinc/22/26/66/572222666.db2.gz IYYRENVMXQGCCY-SSDOTTSWSA-N 0 0 175.228 0.126 10 0 ACAERN Cc1cc(N)ccc1NCCC(N)=O 36747114 572222684 /nfs/dbraw/zinc/22/26/84/572222684.db2.gz XNEQAYKXMFCTMH-UHFFFAOYSA-N 0 0 193.250 0.865 10 0 ACAERN CC(C)Cc1noc(CO)n1 36761511 572222711 /nfs/dbraw/zinc/22/27/11/572222711.db2.gz PCXAANZQCPVAER-UHFFFAOYSA-N 0 0 156.185 0.760 10 0 ACAERN COCCOCCC(C)=O 20439889 572222737 /nfs/dbraw/zinc/22/27/37/572222737.db2.gz UAGFHRSQQDYHEE-UHFFFAOYSA-N 0 0 146.186 0.629 10 0 ACAERN CC[C@H]1C[C@@H]1NS(=O)(=O)CC 234112803 572222767 /nfs/dbraw/zinc/22/27/67/572222767.db2.gz LKWNBAJWFBPLGY-BQBZGAKWSA-N 0 0 177.269 0.724 10 0 ACAERN C[C@H]([NH2+]CC(=O)[O-])C1CC1 36723124 572222833 /nfs/dbraw/zinc/22/28/33/572222833.db2.gz TVIMDYDTUVYGCV-YFKPBYRVSA-N 0 0 143.186 0.459 10 0 ACAERN CC1(C)COC(C=O)=N1 20441806 572222888 /nfs/dbraw/zinc/22/28/88/572222888.db2.gz VZWCVMYUWHZTEG-UHFFFAOYSA-N 0 0 127.143 0.393 10 0 ACAERN CCCNC(=O)CC(N)=S 20433048 572222892 /nfs/dbraw/zinc/22/28/92/572222892.db2.gz MYKGCIKTJQFHID-UHFFFAOYSA-N 0 0 160.242 0.189 10 0 ACAERN CCCn1nncc1NC[C@H](C)CO 300987615 572223845 /nfs/dbraw/zinc/22/38/45/572223845.db2.gz SZLOXVJGOFSLSI-QMMMGPOBSA-N 0 0 198.270 0.728 10 0 ACAERN CN(Cc1ccccn1)C(N)=S 36777852 572222983 /nfs/dbraw/zinc/22/29/83/572222983.db2.gz ZOUXUFICBAIADW-UHFFFAOYSA-N 0 0 181.264 0.757 10 0 ACAERN O=C1CN[C@H](c2cccc(F)c2)CN1 20440549 572223006 /nfs/dbraw/zinc/22/30/06/572223006.db2.gz KUIALOHFXZHOQM-VIFPVBQESA-N 0 0 194.209 0.586 10 0 ACAERN COCC[NH2+]C/C=C(\C)C(=O)[O-] 393364722 572223058 /nfs/dbraw/zinc/22/30/58/572223058.db2.gz BBQYWAIANUOFEU-XVNBXDOJSA-N 0 0 173.212 0.253 10 0 ACAERN COC(=O)CNCC1(O)CCCC1 83466235 572223096 /nfs/dbraw/zinc/22/30/96/572223096.db2.gz ZTVVOAYEZDIFMX-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN O=C1CN[C@@H](c2ccc(F)cc2)CN1 20440545 572223137 /nfs/dbraw/zinc/22/31/37/572223137.db2.gz AHIXXCXCKOTBNB-SECBINFHSA-N 0 0 194.209 0.586 10 0 ACAERN CC(C)N1CCN[C@@H](C)C1=O 20439684 572223160 /nfs/dbraw/zinc/22/31/60/572223160.db2.gz IXEFYKRPDOGDIC-ZETCQYMHSA-N 0 0 156.229 0.215 10 0 ACAERN O=C1CN[C@H](c2ccccc2F)CN1 20440532 572223230 /nfs/dbraw/zinc/22/32/30/572223230.db2.gz WWAVTIAOUUKGDT-VIFPVBQESA-N 0 0 194.209 0.586 10 0 ACAERN CC[C@@H]([NH2+]CC(C)(C)O)C(=O)[O-] 83464620 572223233 /nfs/dbraw/zinc/22/32/33/572223233.db2.gz DLDANQZKZVPGGW-ZCFIWIBFSA-N 0 0 175.228 0.210 10 0 ACAERN CC[C@H](C)NC(=O)CC(N)=S 20433058 572223293 /nfs/dbraw/zinc/22/32/93/572223293.db2.gz ZNEJWNATENRXLR-YFKPBYRVSA-N 0 0 174.269 0.577 10 0 ACAERN CC(C)N1C[C@@H](C)NCC1=O 20439691 572223301 /nfs/dbraw/zinc/22/33/01/572223301.db2.gz DQPXZBPTXJFDPT-SSDOTTSWSA-N 0 0 156.229 0.215 10 0 ACAERN C=CC(=O)NCC(O)(CC)CC 83464087 572223331 /nfs/dbraw/zinc/22/33/31/572223331.db2.gz IRTVCGGGVLJPEZ-UHFFFAOYSA-N 0 0 171.240 0.840 10 0 ACAERN O=C([O-])C[NH2+]CC1(O)CCCCC1 83466376 572223864 /nfs/dbraw/zinc/22/38/64/572223864.db2.gz VLKQIGNGJANXMU-UHFFFAOYSA-N 0 0 187.239 0.356 10 0 ACAERN O=C1CN[C@@H](c2cccc(F)c2)CN1 20440553 572223396 /nfs/dbraw/zinc/22/33/96/572223396.db2.gz KUIALOHFXZHOQM-SECBINFHSA-N 0 0 194.209 0.586 10 0 ACAERN CCC(O)(CC)CN1C(=O)CCC1=O 83468192 572223452 /nfs/dbraw/zinc/22/34/52/572223452.db2.gz BHEIMXHCGWXOHP-UHFFFAOYSA-N 0 0 199.250 0.687 10 0 ACAERN CC1=CC[C@@H](C(=O)[O-])[N@H+](C)C1 20446551 572223472 /nfs/dbraw/zinc/22/34/72/572223472.db2.gz QSDQHORHWFEZLC-ZETCQYMHSA-N 0 0 155.197 0.721 10 0 ACAERN C[C@@H](CCO)CNc1cnnn1C 300989049 572223774 /nfs/dbraw/zinc/22/37/74/572223774.db2.gz TWTOZDPFCJTNGO-ZETCQYMHSA-N 0 0 184.243 0.246 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]CC(C)(C)O 83461728 572223553 /nfs/dbraw/zinc/22/35/53/572223553.db2.gz YEPKUZQBYLWQEY-ZETCQYMHSA-N 0 0 189.255 0.600 10 0 ACAERN O=C([O-])CC[NH2+]CC1(O)CCCC1 83466040 572223570 /nfs/dbraw/zinc/22/35/70/572223570.db2.gz RBMXLSOJEAMFIT-UHFFFAOYSA-N 0 0 187.239 0.356 10 0 ACAERN CCCNC(=O)c1cc(N)c[nH]1 36860802 572223665 /nfs/dbraw/zinc/22/36/65/572223665.db2.gz HKEACNOZGBATSW-UHFFFAOYSA-N 0 0 167.212 0.737 10 0 ACAERN CC[C@](C)(O)C[NH2+]C[C@H](C)C(=O)[O-] 83465687 572223873 /nfs/dbraw/zinc/22/38/73/572223873.db2.gz CHXPICJTYKICLP-CBAPKCEASA-N 0 0 189.255 0.458 10 0 ACAERN CCCNC(=O)c1cc(N)cn1C 36860805 572224022 /nfs/dbraw/zinc/22/40/22/572224022.db2.gz SLZDBVKCOZIBFR-UHFFFAOYSA-N 0 0 181.239 0.747 10 0 ACAERN NCS(=O)(=O)Cc1ccccc1 20522858 572224030 /nfs/dbraw/zinc/22/40/30/572224030.db2.gz YCOQAUCRGXFFAG-UHFFFAOYSA-N 0 0 185.248 0.518 10 0 ACAERN C[C@H](O)[C@H](C)O[C@H]1CCOC1 687797455 572224102 /nfs/dbraw/zinc/22/41/02/572224102.db2.gz FTDPGWJVJWFWNK-FXQIFTODSA-N 0 0 160.213 0.561 10 0 ACAERN CC[C@@](C)(O)C[NH2+]C[C@@H](C)C(=O)[O-] 83465686 572224137 /nfs/dbraw/zinc/22/41/37/572224137.db2.gz CHXPICJTYKICLP-VXNVDRBHSA-N 0 0 189.255 0.458 10 0 ACAERN CCC(O)(CC)CNC(=O)OC 83467796 572224300 /nfs/dbraw/zinc/22/43/00/572224300.db2.gz RWJSSFDUOMRUON-UHFFFAOYSA-N 0 0 175.228 0.894 10 0 ACAERN CC(C)(O)CNCc1ncccn1 83464549 572224308 /nfs/dbraw/zinc/22/43/08/572224308.db2.gz QUGGUHNOSFAYSV-UHFFFAOYSA-N 0 0 181.239 0.337 10 0 ACAERN CCOC(=O)NC[C@](C)(O)CC 83466829 572224647 /nfs/dbraw/zinc/22/46/47/572224647.db2.gz ACGMOYKYZPRLSU-MRVPVSSYSA-N 0 0 175.228 0.894 10 0 ACAERN CCCn1nncc1N(C)CCO 300987480 572224358 /nfs/dbraw/zinc/22/43/58/572224358.db2.gz SYAXEMZPWULCGX-UHFFFAOYSA-N 0 0 184.243 0.117 10 0 ACAERN CCn1cc(N)cc1C(=O)NC1CC1 36860887 572224380 /nfs/dbraw/zinc/22/43/80/572224380.db2.gz WDQASCFTRVHAEC-UHFFFAOYSA-N 0 0 193.250 0.982 10 0 ACAERN Cc1cc(N)c(C=O)nn1 39335487 572224469 /nfs/dbraw/zinc/22/44/69/572224469.db2.gz IHUOJCAKDUKXCP-UHFFFAOYSA-N 0 0 137.142 0.180 10 0 ACAERN CCC(O)(CC)Cn1cnnc1 83468187 572224607 /nfs/dbraw/zinc/22/46/07/572224607.db2.gz PYOCCXOVEKXNEG-UHFFFAOYSA-N 0 0 169.228 0.829 10 0 ACAERN CCOC(=O)NC[C@@](C)(O)CC 83466828 572224759 /nfs/dbraw/zinc/22/47/59/572224759.db2.gz ACGMOYKYZPRLSU-QMMMGPOBSA-N 0 0 175.228 0.894 10 0 ACAERN Cc1nonc1CNCC(C)(C)O 83464414 572224830 /nfs/dbraw/zinc/22/48/30/572224830.db2.gz KTPFNCJAQVMUEP-UHFFFAOYSA-N 0 0 185.227 0.239 10 0 ACAERN CC(C)[C@@H](C)NC(N)=S 20586241 572224835 /nfs/dbraw/zinc/22/48/35/572224835.db2.gz HFYFZSPQUDFWAP-RXMQYKEDSA-N 0 0 146.259 0.864 10 0 ACAERN CC(C)[C@H](C)NC(N)=S 20586242 572224840 /nfs/dbraw/zinc/22/48/40/572224840.db2.gz HFYFZSPQUDFWAP-YFKPBYRVSA-N 0 0 146.259 0.864 10 0 ACAERN CC(C)S(=O)(=O)NCC(C)(C)O 83466851 572225063 /nfs/dbraw/zinc/22/50/63/572225063.db2.gz RWFYVRAZSMZEEH-UHFFFAOYSA-N 0 0 195.284 0.085 10 0 ACAERN C[C@@H](O)C(=O)Cc1ccc(O)cc1 113142191 572225068 /nfs/dbraw/zinc/22/50/68/572225068.db2.gz CFMWVXHSZFKEJP-SSDOTTSWSA-N 0 0 180.203 0.885 10 0 ACAERN CCC(O)(CC)C[NH2+]CC(=O)[O-] 83465905 572225076 /nfs/dbraw/zinc/22/50/76/572225076.db2.gz NGXGDFQBYKFGJM-UHFFFAOYSA-N 0 0 175.228 0.212 10 0 ACAERN CCCCn1cnnn1 38876095 572225077 /nfs/dbraw/zinc/22/50/77/572225077.db2.gz KSUSTLKKFLDJNC-UHFFFAOYSA-N 0 0 126.163 0.473 10 0 ACAERN CCCn1nncc1NC[C@@H](C)CO 300987614 572225091 /nfs/dbraw/zinc/22/50/91/572225091.db2.gz SZLOXVJGOFSLSI-MRVPVSSYSA-N 0 0 198.270 0.728 10 0 ACAERN CC(C)[C@H](C)[NH2+]CC(=O)[O-] 20523389 572225147 /nfs/dbraw/zinc/22/51/47/572225147.db2.gz FGOSKVUMPNKUNV-LURJTMIESA-N 0 0 145.202 0.705 10 0 ACAERN CC[C@@](C)(O)C[NH2+]C[C@H](C)C(=O)[O-] 83465688 572225171 /nfs/dbraw/zinc/22/51/71/572225171.db2.gz CHXPICJTYKICLP-IONNQARKSA-N 0 0 189.255 0.458 10 0 ACAERN CCO[C@H](C)CNc1cnnn1C 300985616 572225365 /nfs/dbraw/zinc/22/53/65/572225365.db2.gz SQTVNHKZZHKMIX-SSDOTTSWSA-N 0 0 184.243 0.652 10 0 ACAERN C[C@H](O)C(=O)Cc1ccc(O)cc1 113142192 572225404 /nfs/dbraw/zinc/22/54/04/572225404.db2.gz CFMWVXHSZFKEJP-ZETCQYMHSA-N 0 0 180.203 0.885 10 0 ACAERN CCO[C@@H](C)CNc1cnnn1C 300985618 572225406 /nfs/dbraw/zinc/22/54/06/572225406.db2.gz SQTVNHKZZHKMIX-ZETCQYMHSA-N 0 0 184.243 0.652 10 0 ACAERN CN(C(=O)c1cc(N)cn1C)C1CC1 36862756 572225409 /nfs/dbraw/zinc/22/54/09/572225409.db2.gz MJLVDBWPRGWHQC-UHFFFAOYSA-N 0 0 193.250 0.842 10 0 ACAERN CCOC(=O)C1=C(N)SN[C@H]1C 725712125 572226528 /nfs/dbraw/zinc/22/65/28/572226528.db2.gz VJFRLZIHRAFNEB-BYPYZUCNSA-N 0 0 187.244 0.375 10 0 ACAERN CCn1cc(N)cc1C(=O)N(C)C 36861567 572225450 /nfs/dbraw/zinc/22/54/50/572225450.db2.gz LBDLDRMIAAWBMD-UHFFFAOYSA-N 0 0 181.239 0.792 10 0 ACAERN CN(C(=O)c1cc(N)c[nH]1)C1CC1 36862753 572225454 /nfs/dbraw/zinc/22/54/54/572225454.db2.gz WENQEYIXGIQRRM-UHFFFAOYSA-N 0 0 179.223 0.831 10 0 ACAERN Nc1cncnc1OCCCCCO 300987768 572225479 /nfs/dbraw/zinc/22/54/79/572225479.db2.gz ZRJLJAOBCYNFKY-UHFFFAOYSA-N 0 0 197.238 0.600 10 0 ACAERN C[C@H](O)[C@@H](C)O[C@H]1CCOC1 687797456 572225593 /nfs/dbraw/zinc/22/55/93/572225593.db2.gz FTDPGWJVJWFWNK-RNJXMRFFSA-N 0 0 160.213 0.561 10 0 ACAERN CC(C)[C@@H](C)n1c(N)cc(=O)[nH]c1=O 20523530 572225604 /nfs/dbraw/zinc/22/56/04/572225604.db2.gz YOFSAILNVNEODM-ZCFIWIBFSA-N 0 0 197.238 0.336 10 0 ACAERN CC(C)[C@@H](C)[NH2+]CC(=O)[O-] 20523387 572225636 /nfs/dbraw/zinc/22/56/36/572225636.db2.gz FGOSKVUMPNKUNV-ZCFIWIBFSA-N 0 0 145.202 0.705 10 0 ACAERN C[C@@H](O)CN1C(=O)Cc2ccccc21 48235535 572225697 /nfs/dbraw/zinc/22/56/97/572225697.db2.gz IOKHQTUCHWITPV-MRVPVSSYSA-N 0 0 191.230 0.957 10 0 ACAERN CC(C)c1noc([C@H](N)CO)n1 20556346 572225887 /nfs/dbraw/zinc/22/58/87/572225887.db2.gz GVCFQHCTCFFPRL-RXMQYKEDSA-N 0 0 171.200 0.185 10 0 ACAERN C[C@H](CCO)CNc1cnnn1C 300989048 572225997 /nfs/dbraw/zinc/22/59/97/572225997.db2.gz TWTOZDPFCJTNGO-SSDOTTSWSA-N 0 0 184.243 0.246 10 0 ACAERN C=CC(=O)NC(CC)NC(=O)C=C 113142502 572226089 /nfs/dbraw/zinc/22/60/89/572226089.db2.gz RWLAXRNPOMJQLE-UHFFFAOYSA-N 0 0 182.223 0.327 10 0 ACAERN C[C@H](O)[C@H](C)O[C@@H]1CCOC1 687797454 572226177 /nfs/dbraw/zinc/22/61/77/572226177.db2.gz FTDPGWJVJWFWNK-BIIVOSGPSA-N 0 0 160.213 0.561 10 0 ACAERN Cc1csc(NCC(N)=O)n1 20555394 572226492 /nfs/dbraw/zinc/22/64/92/572226492.db2.gz UWCBMKIEYDKPMR-UHFFFAOYSA-N 0 0 171.225 0.349 10 0 ACAERN COC(=O)CC(=O)C(F)F 113660987 572226548 /nfs/dbraw/zinc/22/65/48/572226548.db2.gz UYKYLXZQZLXEQA-IHWYPQMZSA-N 0 0 152.096 0.866 10 0 ACAERN CC(C)[C@H](C)N1C(=O)C=CC1=O 20523529 572226593 /nfs/dbraw/zinc/22/65/93/572226593.db2.gz INLLIJKETJVZNN-ZETCQYMHSA-N 0 0 167.208 0.956 10 0 ACAERN Cc1cnn(C[C@H]2CCOC2)c1N 20578757 572226817 /nfs/dbraw/zinc/22/68/17/572226817.db2.gz QIIRLXCEJFJVBK-MRVPVSSYSA-N 0 0 181.239 0.810 10 0 ACAERN CCOC(=O)C1=C(N)SN[C@@H]1C 725712126 572226848 /nfs/dbraw/zinc/22/68/48/572226848.db2.gz VJFRLZIHRAFNEB-SCSAIBSYSA-N 0 0 187.244 0.375 10 0 ACAERN CC[C@@](C)(O)CN[C@H](C)C(=O)OC 83465438 572229209 /nfs/dbraw/zinc/22/92/09/572229209.db2.gz BOOGYJCEHBRTTC-VXNVDRBHSA-N 0 0 189.255 0.299 10 0 ACAERN CCCSCc1nc(N)cc(=O)[nH]1 83486625 572226959 /nfs/dbraw/zinc/22/69/59/572226959.db2.gz MROLNMKORCLDGE-UHFFFAOYSA-N 0 0 199.279 0.995 10 0 ACAERN C[C@H](C[N@H+](C)C1COC1)C(=O)[O-] 687797768 572227013 /nfs/dbraw/zinc/22/70/13/572227013.db2.gz FUKHVDFUZMNXGG-ZCFIWIBFSA-N 0 0 173.212 0.038 10 0 ACAERN CN[C@H](C(F)F)[C@@H]1CSCCO1 687797690 572227188 /nfs/dbraw/zinc/22/71/88/572227188.db2.gz GZTYIALDBUBZAV-WDSKDSINSA-N 0 0 197.250 0.972 10 0 ACAERN CC(C)c1noc([C@@H](N)CO)n1 20556344 572227281 /nfs/dbraw/zinc/22/72/81/572227281.db2.gz GVCFQHCTCFFPRL-YFKPBYRVSA-N 0 0 171.200 0.185 10 0 ACAERN C[C@H](O)CN1C(=O)Cc2ccccc21 48235533 572227290 /nfs/dbraw/zinc/22/72/90/572227290.db2.gz IOKHQTUCHWITPV-QMMMGPOBSA-N 0 0 191.230 0.957 10 0 ACAERN CNCc1nnc(C[C@@H]2CCCO2)o1 83525392 572229235 /nfs/dbraw/zinc/22/92/35/572229235.db2.gz XRDZDAQJMAZOFX-ZETCQYMHSA-N 0 0 197.238 0.511 10 0 ACAERN O[C@@H]1CC[C@H](O[C@H]2CCOC2)C1 687797757 572227437 /nfs/dbraw/zinc/22/74/37/572227437.db2.gz NVYVAIUOOZVVRJ-VGMNWLOBSA-N 0 0 172.224 0.705 10 0 ACAERN CN[C@H](C(F)F)[C@H]1CSCCO1 687797689 572227448 /nfs/dbraw/zinc/22/74/48/572227448.db2.gz GZTYIALDBUBZAV-RITPCOANSA-N 0 0 197.250 0.972 10 0 ACAERN CCN[C@@H](C(F)F)C(OC)OC 687797692 572227453 /nfs/dbraw/zinc/22/74/53/572227453.db2.gz KLLFZAXEDCCIBL-YFKPBYRVSA-N 0 0 183.198 0.849 10 0 ACAERN CCN[C@@H](c1nc[nH]n1)C(F)F 687797756 572227558 /nfs/dbraw/zinc/22/75/58/572227558.db2.gz MMIRIPXWZWAIEU-SCSAIBSYSA-N 0 0 176.170 0.720 10 0 ACAERN CN[C@@H](C(F)F)[C@@H]1CSCCO1 687797687 572227604 /nfs/dbraw/zinc/22/76/04/572227604.db2.gz GZTYIALDBUBZAV-NTSWFWBYSA-N 0 0 197.250 0.972 10 0 ACAERN C=CC(=O)N1C[C@H]2C[C@H]2C1 20659722 572227642 /nfs/dbraw/zinc/22/76/42/572227642.db2.gz YVYKCMIORVRMLF-KNVOCYPGSA-N 0 0 137.182 0.651 10 0 ACAERN O=Cc1ccc(O)c(OCCO)c1 113653819 572227726 /nfs/dbraw/zinc/22/77/26/572227726.db2.gz QCIPGQRDXQOOAZ-UHFFFAOYSA-N 0 0 182.175 0.576 10 0 ACAERN CC[C@@](C)(O)C[NH2+]CCCC(=O)[O-] 83465422 572227752 /nfs/dbraw/zinc/22/77/52/572227752.db2.gz XEZRSWPLJVUOEC-SECBINFHSA-N 0 0 189.255 0.602 10 0 ACAERN CCOC(=O)C(=O)[C@H]1CCCOC1 687822543 572227763 /nfs/dbraw/zinc/22/77/63/572227763.db2.gz VXTBEZMFASJIKJ-ZETCQYMHSA-N 0 0 186.207 0.545 10 0 ACAERN O[C@@H]1CC[C@@H](O[C@@H]2CCOC2)C1 687797755 572227907 /nfs/dbraw/zinc/22/79/07/572227907.db2.gz NVYVAIUOOZVVRJ-IWSPIJDZSA-N 0 0 172.224 0.705 10 0 ACAERN CC(=O)CNC(=O)CC[C@H]1CCCO1 83523819 572227858 /nfs/dbraw/zinc/22/78/58/572227858.db2.gz YCHADNVYNRQIFH-SECBINFHSA-N 0 0 199.250 0.651 10 0 ACAERN CNC(=O)[C@H](C)Oc1cccc(O)c1 36896878 572227882 /nfs/dbraw/zinc/22/78/82/572227882.db2.gz ZHEWQWQPGZMFAR-ZETCQYMHSA-N 0 0 195.218 0.906 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C[C@H]1CCCO1 83523822 572227957 /nfs/dbraw/zinc/22/79/57/572227957.db2.gz QXKBNKOQOILQDW-IONNQARKSA-N 0 0 199.250 0.649 10 0 ACAERN CC(C)Cc1nc(N)cc(=O)[nH]1 20594174 572228225 /nfs/dbraw/zinc/22/82/25/572228225.db2.gz VWIXSUNRGQXMNB-UHFFFAOYSA-N 0 0 167.212 0.551 10 0 ACAERN CCN[C@H](c1nc[nH]n1)C(F)F 687797749 572228273 /nfs/dbraw/zinc/22/82/73/572228273.db2.gz MMIRIPXWZWAIEU-BYPYZUCNSA-N 0 0 176.170 0.720 10 0 ACAERN O[C@H](Cc1ncc[nH]1)C[C@H]1CCCO1 83524691 572228276 /nfs/dbraw/zinc/22/82/76/572228276.db2.gz SEVLRKLAVFCTIJ-DTWKUNHWSA-N 0 0 196.250 0.882 10 0 ACAERN CN[C@@H](C(F)F)[C@H]1CSCCO1 687797688 572228320 /nfs/dbraw/zinc/22/83/20/572228320.db2.gz GZTYIALDBUBZAV-PHDIDXHHSA-N 0 0 197.250 0.972 10 0 ACAERN CC(=O)CNC(=O)C[C@@H]1CCCO1 83523812 572228324 /nfs/dbraw/zinc/22/83/24/572228324.db2.gz MNFHIRXSERBFBK-QMMMGPOBSA-N 0 0 185.223 0.261 10 0 ACAERN C[C@@H](O)CCN(C)c1ccnn1C 687713441 572228392 /nfs/dbraw/zinc/22/83/92/572228392.db2.gz QZIAXWXRCFGNQZ-MRVPVSSYSA-N 0 0 183.255 0.627 10 0 ACAERN C[C@@H]([NH2+]CCO)c1ccc(C(=O)[O-])o1 235202994 572228514 /nfs/dbraw/zinc/22/85/14/572228514.db2.gz LGPLCVUOZYGGOX-ZCFIWIBFSA-N 0 0 199.206 0.621 10 0 ACAERN CC[C@H]([NH2+]C[C@](C)(O)CC)C(=O)[O-] 83465459 572228574 /nfs/dbraw/zinc/22/85/74/572228574.db2.gz OMWZYEDSQARMGC-IONNQARKSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@H](O)CCN(C)c1ccnn1C 687713442 572228595 /nfs/dbraw/zinc/22/85/95/572228595.db2.gz QZIAXWXRCFGNQZ-QMMMGPOBSA-N 0 0 183.255 0.627 10 0 ACAERN NCc1nnc(CC[C@H]2CCCO2)o1 83525358 572228598 /nfs/dbraw/zinc/22/85/98/572228598.db2.gz BXMMCOCNEGKODD-SSDOTTSWSA-N 0 0 197.238 0.640 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C[C@@H]1CCCO1 83523820 572228612 /nfs/dbraw/zinc/22/86/12/572228612.db2.gz QXKBNKOQOILQDW-CBAPKCEASA-N 0 0 199.250 0.649 10 0 ACAERN CN(C)C(=O)COc1ccccn1 168083240 572228632 /nfs/dbraw/zinc/22/86/32/572228632.db2.gz CIWNACPNWJVFNO-UHFFFAOYSA-N 0 0 180.207 0.549 10 0 ACAERN CC[C@@H]([NH2+]C[C@](C)(O)CC)C(=O)[O-] 83465460 572228636 /nfs/dbraw/zinc/22/86/36/572228636.db2.gz OMWZYEDSQARMGC-VXNVDRBHSA-N 0 0 189.255 0.600 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C[C@H]1CCCO1 83523823 572228694 /nfs/dbraw/zinc/22/86/94/572228694.db2.gz QXKBNKOQOILQDW-VXNVDRBHSA-N 0 0 199.250 0.649 10 0 ACAERN CC[C@](C)(O)CN[C@@H](C)C(=O)OC 83465435 572228762 /nfs/dbraw/zinc/22/87/62/572228762.db2.gz BOOGYJCEHBRTTC-CBAPKCEASA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@H](C)C[S@@](=O)c1nc[nH]n1 393366882 572230485 /nfs/dbraw/zinc/23/04/85/572230485.db2.gz GMVMSEJYDYLBAB-PWCHPLFNSA-N 0 0 187.268 0.958 10 0 ACAERN CC(=O)CNC(=O)C[C@H]1CCCO1 83523813 572228930 /nfs/dbraw/zinc/22/89/30/572228930.db2.gz MNFHIRXSERBFBK-MRVPVSSYSA-N 0 0 185.223 0.261 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)C[C@@H]1CCCO1 83524688 572228960 /nfs/dbraw/zinc/22/89/60/572228960.db2.gz SEVLRKLAVFCTIJ-BDAKNGLRSA-N 0 0 196.250 0.882 10 0 ACAERN C[C@@H](C[N@H+](C)C1COC1)C(=O)[O-] 687797767 572229020 /nfs/dbraw/zinc/22/90/20/572229020.db2.gz FUKHVDFUZMNXGG-LURJTMIESA-N 0 0 173.212 0.038 10 0 ACAERN CCN1CCCn2ncnc21 687797677 572229099 /nfs/dbraw/zinc/22/90/99/572229099.db2.gz RPVMYMSHQRVUBR-UHFFFAOYSA-N 0 0 152.201 0.508 10 0 ACAERN CC(C)(CO)Cn1cncn1 687797463 572229128 /nfs/dbraw/zinc/22/91/28/572229128.db2.gz NGVLYCWGVUYDEF-UHFFFAOYSA-N 0 0 155.201 0.297 10 0 ACAERN CNCc1noc(C[C@H]2CCCO2)n1 83525215 572229145 /nfs/dbraw/zinc/22/91/45/572229145.db2.gz PKUYPQRQFFCBSS-SSDOTTSWSA-N 0 0 197.238 0.511 10 0 ACAERN CCN[C@H](C(F)F)C(OC)OC 687797691 572229177 /nfs/dbraw/zinc/22/91/77/572229177.db2.gz KLLFZAXEDCCIBL-RXMQYKEDSA-N 0 0 183.198 0.849 10 0 ACAERN CCOC(=O)C(=O)[C@@H]1CCCOC1 687822542 572229268 /nfs/dbraw/zinc/22/92/68/572229268.db2.gz VXTBEZMFASJIKJ-SSDOTTSWSA-N 0 0 186.207 0.545 10 0 ACAERN C[C@@H]([NH2+]Cc1cccnn1)C(=O)[O-] 235203141 572229339 /nfs/dbraw/zinc/22/93/39/572229339.db2.gz BQHGSQKGGWEJGB-ZCFIWIBFSA-N 0 0 181.195 0.039 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)C[C@H]1CCCO1 83524690 572229347 /nfs/dbraw/zinc/22/93/47/572229347.db2.gz SEVLRKLAVFCTIJ-RKDXNWHRSA-N 0 0 196.250 0.882 10 0 ACAERN CC(=O)CNC(=O)CC[C@@H]1CCCO1 83523818 572229380 /nfs/dbraw/zinc/22/93/80/572229380.db2.gz YCHADNVYNRQIFH-VIFPVBQESA-N 0 0 199.250 0.651 10 0 ACAERN O[C@@H]1CC[C@H](O[C@@H]2CCOC2)C1 687797754 572229386 /nfs/dbraw/zinc/22/93/86/572229386.db2.gz NVYVAIUOOZVVRJ-HRDYMLBCSA-N 0 0 172.224 0.705 10 0 ACAERN CC[C@@H]([NH2+]C[C@@](C)(O)CC)C(=O)[O-] 83465462 572229418 /nfs/dbraw/zinc/22/94/18/572229418.db2.gz OMWZYEDSQARMGC-APPZFPTMSA-N 0 0 189.255 0.600 10 0 ACAERN CNCc1nnc(C[C@H]2CCCO2)o1 83525393 572229487 /nfs/dbraw/zinc/22/94/87/572229487.db2.gz XRDZDAQJMAZOFX-SSDOTTSWSA-N 0 0 197.238 0.511 10 0 ACAERN CC[C@](C)(O)CN[C@H](C)C(=O)OC 83465437 572229548 /nfs/dbraw/zinc/22/95/48/572229548.db2.gz BOOGYJCEHBRTTC-APPZFPTMSA-N 0 0 189.255 0.299 10 0 ACAERN O[C@@H]1CC[C@@H](O[C@H]2CCOC2)C1 687797753 572229552 /nfs/dbraw/zinc/22/95/52/572229552.db2.gz NVYVAIUOOZVVRJ-HLTSFMKQSA-N 0 0 172.224 0.705 10 0 ACAERN CC[C@@](C)(O)CN[C@@H](C)C(=O)OC 83465436 572229566 /nfs/dbraw/zinc/22/95/66/572229566.db2.gz BOOGYJCEHBRTTC-IONNQARKSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@](C)(O)C[NH2+]CCCC(=O)[O-] 83465421 572229612 /nfs/dbraw/zinc/22/96/12/572229612.db2.gz XEZRSWPLJVUOEC-VIFPVBQESA-N 0 0 189.255 0.602 10 0 ACAERN c1cn(CCCc2ncno2)cn1 687713411 572229672 /nfs/dbraw/zinc/22/96/72/572229672.db2.gz NTJYFDOKJFXEFG-UHFFFAOYSA-N 0 0 178.195 0.899 10 0 ACAERN NCc1nnc(CC[C@@H]2CCCO2)o1 83525359 572229692 /nfs/dbraw/zinc/22/96/92/572229692.db2.gz BXMMCOCNEGKODD-ZETCQYMHSA-N 0 0 197.238 0.640 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C[C@@H]1CCCO1 83523821 572229695 /nfs/dbraw/zinc/22/96/95/572229695.db2.gz QXKBNKOQOILQDW-APPZFPTMSA-N 0 0 199.250 0.649 10 0 ACAERN O[C@H](Cc1ncc[nH]1)C[C@@H]1CCCO1 83524689 572229724 /nfs/dbraw/zinc/22/97/24/572229724.db2.gz SEVLRKLAVFCTIJ-IUCAKERBSA-N 0 0 196.250 0.882 10 0 ACAERN CNC(=O)N1C[C@H]2C[C@H]2C1 20659526 572229877 /nfs/dbraw/zinc/22/98/77/572229877.db2.gz FMKYKLBKDDKWCH-OLQVQODUSA-N 0 0 140.186 0.278 10 0 ACAERN CC[C@H]([NH2+]C[C@@](C)(O)CC)C(=O)[O-] 83465461 572229878 /nfs/dbraw/zinc/22/98/78/572229878.db2.gz OMWZYEDSQARMGC-CBAPKCEASA-N 0 0 189.255 0.600 10 0 ACAERN O=C1CC[C@@H](O[C@@H]2CCOC2)C1 687797829 572229955 /nfs/dbraw/zinc/22/99/55/572229955.db2.gz MILRSNAMVQHOKP-RKDXNWHRSA-N 0 0 170.208 0.914 10 0 ACAERN Cc1ccc([C@@]2(C)CC(=O)NC2=O)o1 36929001 572230622 /nfs/dbraw/zinc/23/06/22/572230622.db2.gz WDUHOBBAKJXMLC-SNVBAGLBSA-N 0 0 193.202 0.892 10 0 ACAERN CCC(C)(C)NC(=O)c1c[nH]nc1N 36939324 572230043 /nfs/dbraw/zinc/23/00/43/572230043.db2.gz FKMRFDZSCJYADO-UHFFFAOYSA-N 0 0 196.254 0.910 10 0 ACAERN O=C1[C@H]2CCC[C@@H]2N1CCCCO 687713533 572230098 /nfs/dbraw/zinc/23/00/98/572230098.db2.gz ORIWFEKBUNAMMQ-IUCAKERBSA-N 0 0 183.251 0.770 10 0 ACAERN [NH3+][C@H](CCC[C@@H]1CCCO1)C(=O)[O-] 83527108 572230100 /nfs/dbraw/zinc/23/01/00/572230100.db2.gz FOLJKKVQZCXMIZ-HTQZYQBOSA-N 0 0 187.239 0.748 10 0 ACAERN O=C1CC[C@@H](O[C@H]2CCOC2)C1 687797826 572230625 /nfs/dbraw/zinc/23/06/25/572230625.db2.gz MILRSNAMVQHOKP-BDAKNGLRSA-N 0 0 170.208 0.914 10 0 ACAERN CC1=CC(=O)N(CC2CC2)C1=O 36962534 572230112 /nfs/dbraw/zinc/23/01/12/572230112.db2.gz YYGACQUIILTTNM-UHFFFAOYSA-N 0 0 165.192 0.712 10 0 ACAERN CC1=CC(=O)N(CC(C)C)C1=O 36962532 572230133 /nfs/dbraw/zinc/23/01/33/572230133.db2.gz JRZCAEFRXXFWLI-UHFFFAOYSA-N 0 0 167.208 0.958 10 0 ACAERN CC[C@@H](C)O[C@H](CC[NH3+])C(=O)[O-] 687797786 572230168 /nfs/dbraw/zinc/23/01/68/572230168.db2.gz XVLWAZCNVWCUJT-RNFRBKRXSA-N 0 0 175.228 0.604 10 0 ACAERN OC1CN(CCC[C@H]2CCCO2)C1 83530619 572230286 /nfs/dbraw/zinc/23/02/86/572230286.db2.gz CVNFWZWQBSXBGM-JTQLQIEISA-N 0 0 185.267 0.622 10 0 ACAERN C[C@H](O)[C@H](C)OC1CCOCC1 687797798 572230318 /nfs/dbraw/zinc/23/03/18/572230318.db2.gz CQXQTGPEGWVEKJ-YUMQZZPRSA-N 0 0 174.240 0.951 10 0 ACAERN COC(=O)[C@H](N)CC[C@@H]1CCCO1 83527125 572230322 /nfs/dbraw/zinc/23/03/22/572230322.db2.gz GIKHACDKFLEDGV-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN C[C@@]1(c2ccncc2)CC(=O)NC1=O 36929014 572230422 /nfs/dbraw/zinc/23/04/22/572230422.db2.gz UQTSBVDYMCBZCP-JTQLQIEISA-N 0 0 190.202 0.386 10 0 ACAERN COC(=O)[C@H](N)CC[C@H]1CCCO1 83527127 572230455 /nfs/dbraw/zinc/23/04/55/572230455.db2.gz GIKHACDKFLEDGV-HTQZYQBOSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@]1(COC)CC[C@@H](CO)O1 393366513 572230461 /nfs/dbraw/zinc/23/04/61/572230461.db2.gz FQUPPQRAKNHNQC-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN [NH3+][C@H](CCC[C@H]1CCCO1)C(=O)[O-] 83527107 572230465 /nfs/dbraw/zinc/23/04/65/572230465.db2.gz FOLJKKVQZCXMIZ-JGVFFNPUSA-N 0 0 187.239 0.748 10 0 ACAERN COC1CN(Cc2[nH]cnc2C)C1 687713608 572230469 /nfs/dbraw/zinc/23/04/69/572230469.db2.gz PYQLBBLIXMBNOQ-UHFFFAOYSA-N 0 0 181.239 0.549 10 0 ACAERN CCOCCCCS(N)(=O)=O 70490120 572230475 /nfs/dbraw/zinc/23/04/75/572230475.db2.gz BMUJRRQTRGKJLA-UHFFFAOYSA-N 0 0 181.257 0.092 10 0 ACAERN C=CC1=C[C@H]2O[C@@H]1CC2=O 20774496 572230525 /nfs/dbraw/zinc/23/05/25/572230525.db2.gz MSICQJJTPDDOSZ-HTQZYQBOSA-N 0 0 136.150 0.839 10 0 ACAERN CO[C@H](C)[C@H](O)C[C@H]1CCCO1 687797842 572230527 /nfs/dbraw/zinc/23/05/27/572230527.db2.gz IRFQELGFRKZWDC-IWSPIJDZSA-N 0 0 174.240 0.951 10 0 ACAERN Cc1ccc([C@]2(C)CC(=O)NC2=O)o1 36929000 572230533 /nfs/dbraw/zinc/23/05/33/572230533.db2.gz WDUHOBBAKJXMLC-JTQLQIEISA-N 0 0 193.202 0.892 10 0 ACAERN O=C([O-])C1C[NH+](CC[C@H]2CCCO2)C1 83528101 572230545 /nfs/dbraw/zinc/23/05/45/572230545.db2.gz LTHBACFECHWUEJ-SECBINFHSA-N 0 0 199.250 0.572 10 0 ACAERN [NH3+][C@@H](CCC[C@@H]1CCCO1)C(=O)[O-] 83527106 572230575 /nfs/dbraw/zinc/23/05/75/572230575.db2.gz FOLJKKVQZCXMIZ-SFYZADRCSA-N 0 0 187.239 0.748 10 0 ACAERN O=C([O-])C[NH2+]CCC[C@@H]1CCCO1 83527986 572230591 /nfs/dbraw/zinc/23/05/91/572230591.db2.gz OXKFVEGLYAYQSV-MRVPVSSYSA-N 0 0 187.239 0.620 10 0 ACAERN OC1CN(CCC[C@@H]2CCCO2)C1 83530620 572230643 /nfs/dbraw/zinc/23/06/43/572230643.db2.gz CVNFWZWQBSXBGM-SNVBAGLBSA-N 0 0 185.267 0.622 10 0 ACAERN O=C1[C@@H]2CCC[C@H]2N1[C@@H]1CCOC1 687713554 572230657 /nfs/dbraw/zinc/23/06/57/572230657.db2.gz XZKVSLHGMLVIMS-IWSPIJDZSA-N 0 0 181.235 0.786 10 0 ACAERN CO[C@H](C)[C@@H](O)C[C@@H]1CCCO1 687797843 572230720 /nfs/dbraw/zinc/23/07/20/572230720.db2.gz IRFQELGFRKZWDC-VGMNWLOBSA-N 0 0 174.240 0.951 10 0 ACAERN C[C@@H](O)C1(O)CCC1 113180862 572230776 /nfs/dbraw/zinc/23/07/76/572230776.db2.gz NRJPEBPOYIKAIT-RXMQYKEDSA-N 0 0 116.160 0.282 10 0 ACAERN [NH3+][C@H](CC[C@@H]1CCCO1)C(=O)[O-] 83527104 572230812 /nfs/dbraw/zinc/23/08/12/572230812.db2.gz BSKPHYAWZGBFBE-NKWVEPMBSA-N 0 0 173.212 0.358 10 0 ACAERN CC[C@](C)([NH2+][C@@H](C)COC)C(=O)[O-] 41751584 572230835 /nfs/dbraw/zinc/23/08/35/572230835.db2.gz MZPSVCBOPIVHBJ-CBAPKCEASA-N 0 0 189.255 0.864 10 0 ACAERN C[S@](=O)CCN1C(=O)CC1(C)C 687822697 572230881 /nfs/dbraw/zinc/23/08/81/572230881.db2.gz HTITXMVEPYDMRQ-LBPRGKRZSA-N 0 0 189.280 0.376 10 0 ACAERN C[C@@H]([NH2+]C[C@H]1CCCCN1)C(=O)[O-] 235204272 572230926 /nfs/dbraw/zinc/23/09/26/572230926.db2.gz NSZCHXDLSBHECW-HTQZYQBOSA-N 0 0 186.255 0.191 10 0 ACAERN O=C([O-])C1C[NH+](CC[C@@H]2CCCO2)C1 83528102 572230891 /nfs/dbraw/zinc/23/08/91/572230891.db2.gz LTHBACFECHWUEJ-VIFPVBQESA-N 0 0 199.250 0.572 10 0 ACAERN C[S@](=O)CCN1CCCSC1 687822691 572230912 /nfs/dbraw/zinc/23/09/12/572230912.db2.gz BRJFWCIHRAMEHN-NSHDSACASA-N 0 0 193.337 0.761 10 0 ACAERN [NH3+][C@H](CC[C@H]1CCCO1)C(=O)[O-] 83527103 572230953 /nfs/dbraw/zinc/23/09/53/572230953.db2.gz BSKPHYAWZGBFBE-RNFRBKRXSA-N 0 0 173.212 0.358 10 0 ACAERN C=CC(=O)NCc1cc(OC)n(C)n1 300991555 572230956 /nfs/dbraw/zinc/23/09/56/572230956.db2.gz VGFMKYNKUCDTMN-UHFFFAOYSA-N 0 0 195.222 0.231 10 0 ACAERN CO[C@H](C)[C@H](O)C[C@@H]1CCCO1 687797841 572230964 /nfs/dbraw/zinc/23/09/64/572230964.db2.gz IRFQELGFRKZWDC-HRDYMLBCSA-N 0 0 174.240 0.951 10 0 ACAERN C[C@H]1CC(C)(C)[N@@H+]1Cc1nnn[n-]1 687713494 572230966 /nfs/dbraw/zinc/23/09/66/572230966.db2.gz JTOVLLKRJHJQNK-LURJTMIESA-N 0 0 181.243 0.573 10 0 ACAERN [NH3+][C@@H](CCC[C@H]1CCCO1)C(=O)[O-] 83527105 572231124 /nfs/dbraw/zinc/23/11/24/572231124.db2.gz FOLJKKVQZCXMIZ-YUMQZZPRSA-N 0 0 187.239 0.748 10 0 ACAERN C[C@@H]1CC(C)(C)[N@@H+]1Cc1nnn[n-]1 687713495 572231027 /nfs/dbraw/zinc/23/10/27/572231027.db2.gz JTOVLLKRJHJQNK-ZCFIWIBFSA-N 0 0 181.243 0.573 10 0 ACAERN OCc1nccn1CC[C@@H]1CCCO1 83528273 572231051 /nfs/dbraw/zinc/23/10/51/572231051.db2.gz YWXWIWVEIHHHAL-VIFPVBQESA-N 0 0 196.250 0.945 10 0 ACAERN CC[C@]1(COC)CC[C@H](CO)O1 393366516 572231052 /nfs/dbraw/zinc/23/10/52/572231052.db2.gz FQUPPQRAKNHNQC-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1[nH]c(C2CC2)nc1O 20780176 572231097 /nfs/dbraw/zinc/23/10/97/572231097.db2.gz GNRJZMPLBDEVRP-SCSAIBSYSA-N 0 0 138.170 0.313 10 0 ACAERN Cc1nc(C2CC2)[nH]c(=O)c1C(N)=O 36964993 572231152 /nfs/dbraw/zinc/23/11/52/572231152.db2.gz PEVWWNGKESSOJY-UHFFFAOYSA-N 0 0 193.206 0.055 10 0 ACAERN OCc1nccn1CC[C@H]1CCCO1 83528274 572231802 /nfs/dbraw/zinc/23/18/02/572231802.db2.gz YWXWIWVEIHHHAL-SECBINFHSA-N 0 0 196.250 0.945 10 0 ACAERN C[C@]1(c2ccncc2)CC(=O)NC1=O 36929013 572231224 /nfs/dbraw/zinc/23/12/24/572231224.db2.gz UQTSBVDYMCBZCP-SNVBAGLBSA-N 0 0 190.202 0.386 10 0 ACAERN CC[C@H](C)O[C@@H](CC[NH3+])C(=O)[O-] 687797784 572231329 /nfs/dbraw/zinc/23/13/29/572231329.db2.gz XVLWAZCNVWCUJT-BQBZGAKWSA-N 0 0 175.228 0.604 10 0 ACAERN CC[C@@](C)([NH2+][C@H](C)COC)C(=O)[O-] 41751589 572231358 /nfs/dbraw/zinc/23/13/58/572231358.db2.gz MZPSVCBOPIVHBJ-VXNVDRBHSA-N 0 0 189.255 0.864 10 0 ACAERN C=CC(=O)NC/C=C\C 113176846 572231399 /nfs/dbraw/zinc/23/13/99/572231399.db2.gz BVEIWERADPNWDS-HYXAFXHYSA-N 0 0 125.171 0.865 10 0 ACAERN CSCCN1CCCn2ncnc21 687713661 572231441 /nfs/dbraw/zinc/23/14/41/572231441.db2.gz NXXCZMSMXSXINV-UHFFFAOYSA-N 0 0 198.295 0.851 10 0 ACAERN O=C([O-])C[NH2+]CCC[C@H]1CCCO1 83527985 572231817 /nfs/dbraw/zinc/23/18/17/572231817.db2.gz OXKFVEGLYAYQSV-QMMMGPOBSA-N 0 0 187.239 0.620 10 0 ACAERN CC/C=C\N 113184104 572231485 /nfs/dbraw/zinc/23/14/85/572231485.db2.gz SZOLUXDHHKCYKT-ARJAWSKDSA-N 0 0 71.123 0.869 10 0 ACAERN C[S@](=O)CCN1CCSC1 687822698 572231494 /nfs/dbraw/zinc/23/14/94/572231494.db2.gz NSUJKTGYVYNFOB-JTQLQIEISA-N 0 0 179.310 0.371 10 0 ACAERN C[S@@](=O)CCN1CCSC1 687822699 572231504 /nfs/dbraw/zinc/23/15/04/572231504.db2.gz NSUJKTGYVYNFOB-SNVBAGLBSA-N 0 0 179.310 0.371 10 0 ACAERN CC[C@H](C)O[C@H](CC[NH3+])C(=O)[O-] 687797785 572231560 /nfs/dbraw/zinc/23/15/60/572231560.db2.gz XVLWAZCNVWCUJT-NKWVEPMBSA-N 0 0 175.228 0.604 10 0 ACAERN Cc1c(N)cccc1NC(=O)CCO 36949370 572231822 /nfs/dbraw/zinc/23/18/22/572231822.db2.gz WGDQLKRUOWAZHB-UHFFFAOYSA-N 0 0 194.234 0.898 10 0 ACAERN O=C1CC[C@H](O[C@H]2CCOC2)C1 687797828 572231594 /nfs/dbraw/zinc/23/15/94/572231594.db2.gz MILRSNAMVQHOKP-IUCAKERBSA-N 0 0 170.208 0.914 10 0 ACAERN O=C1CC[C@H](O[C@@H]2CCOC2)C1 687797827 572231635 /nfs/dbraw/zinc/23/16/35/572231635.db2.gz MILRSNAMVQHOKP-DTWKUNHWSA-N 0 0 170.208 0.914 10 0 ACAERN CC[C@@H](C)O[C@@H](CC[NH3+])C(=O)[O-] 687797787 572231829 /nfs/dbraw/zinc/23/18/29/572231829.db2.gz XVLWAZCNVWCUJT-RQJHMYQMSA-N 0 0 175.228 0.604 10 0 ACAERN Cc1ccc(N)cc1NC(=O)CCO 36949413 572231713 /nfs/dbraw/zinc/23/17/13/572231713.db2.gz GSIGCWUCROPLHE-UHFFFAOYSA-N 0 0 194.234 0.898 10 0 ACAERN CC(C)N(C)C(=O)c1c[nH]nc1N 36939623 572231733 /nfs/dbraw/zinc/23/17/33/572231733.db2.gz NTZZBYAAILDKEL-UHFFFAOYSA-N 0 0 182.227 0.472 10 0 ACAERN C[S@@](=O)CCN1C(=O)CC1(C)C 687822696 572231751 /nfs/dbraw/zinc/23/17/51/572231751.db2.gz HTITXMVEPYDMRQ-GFCCVEGCSA-N 0 0 189.280 0.376 10 0 ACAERN C[S@@](=O)CCN1CCCSC1 687822690 572231769 /nfs/dbraw/zinc/23/17/69/572231769.db2.gz BRJFWCIHRAMEHN-LLVKDONJSA-N 0 0 193.337 0.761 10 0 ACAERN O=C1[C@@H]2CCC[C@H]2N1[C@H]1CCOC1 687713552 572231855 /nfs/dbraw/zinc/23/18/55/572231855.db2.gz XZKVSLHGMLVIMS-DJLDLDEBSA-N 0 0 181.235 0.786 10 0 ACAERN Cn1ccn(CC(C)(C)CO)c1=O 687713692 572231862 /nfs/dbraw/zinc/23/18/62/572231862.db2.gz BPZLEYMUKFEZFV-UHFFFAOYSA-N 0 0 184.239 0.205 10 0 ACAERN CC[C@@H](C)C[S@@](=O)c1nc[nH]n1 393366887 572232057 /nfs/dbraw/zinc/23/20/57/572232057.db2.gz GMVMSEJYDYLBAB-SREIQFSDSA-N 0 0 187.268 0.958 10 0 ACAERN C[C@H](O)[C@@H](C)OC1CCOCC1 687797797 572232061 /nfs/dbraw/zinc/23/20/61/572232061.db2.gz CQXQTGPEGWVEKJ-JGVFFNPUSA-N 0 0 174.240 0.951 10 0 ACAERN COC(=O)[C@@H](N)CC[C@@H]1CCCO1 83527126 572232063 /nfs/dbraw/zinc/23/20/63/572232063.db2.gz GIKHACDKFLEDGV-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN c1noc(CCCn2cncn2)n1 687713648 572232100 /nfs/dbraw/zinc/23/21/00/572232100.db2.gz TWWYSKMPFZCGHL-UHFFFAOYSA-N 0 0 179.183 0.294 10 0 ACAERN NS(=O)(=O)CCCOCC1CC1 70490206 572232237 /nfs/dbraw/zinc/23/22/37/572232237.db2.gz GUYPGRXESLGXAD-UHFFFAOYSA-N 0 0 193.268 0.092 10 0 ACAERN COC(=O)[C@@H](N)CC[C@H]1CCCO1 83527128 572232243 /nfs/dbraw/zinc/23/22/43/572232243.db2.gz GIKHACDKFLEDGV-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN CO[C@H](C)[C@@H](O)C[C@H]1CCCO1 687797840 572232281 /nfs/dbraw/zinc/23/22/81/572232281.db2.gz IRFQELGFRKZWDC-HLTSFMKQSA-N 0 0 174.240 0.951 10 0 ACAERN OCCCN1CCCn2nccc21 687713600 572232293 /nfs/dbraw/zinc/23/22/93/572232293.db2.gz KMHJWXDIUOJALN-UHFFFAOYSA-N 0 0 181.239 0.476 10 0 ACAERN O=C1[C@H]2CCC[C@H]2N1CCCCO 687713532 572232315 /nfs/dbraw/zinc/23/23/15/572232315.db2.gz ORIWFEKBUNAMMQ-DTWKUNHWSA-N 0 0 183.251 0.770 10 0 ACAERN CCCOC(=O)CC(=O)COC 113183778 572232395 /nfs/dbraw/zinc/23/23/95/572232395.db2.gz KSRMUFCHWJBQSE-UHFFFAOYSA-N 0 0 174.196 0.545 10 0 ACAERN CC[C@@](C)([NH2+][C@@H](C)COC)C(=O)[O-] 41751585 572232413 /nfs/dbraw/zinc/23/24/13/572232413.db2.gz MZPSVCBOPIVHBJ-IONNQARKSA-N 0 0 189.255 0.864 10 0 ACAERN CC[C@](C)([NH2+][C@H](C)COC)C(=O)[O-] 41751587 572233146 /nfs/dbraw/zinc/23/31/46/572233146.db2.gz MZPSVCBOPIVHBJ-APPZFPTMSA-N 0 0 189.255 0.864 10 0 ACAERN CC[C@@]1(COC)CC[C@H](CO)O1 393366511 572232496 /nfs/dbraw/zinc/23/24/96/572232496.db2.gz FQUPPQRAKNHNQC-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN O=C1C[C@H]2C[C@@H]1C[C@@H]2CO 20771416 572232521 /nfs/dbraw/zinc/23/25/21/572232521.db2.gz HZESRNQBDFPALX-FSDSQADBSA-N 0 0 140.182 0.594 10 0 ACAERN CC(C)(C)OC1CN(CCCO)C1 687713597 572232567 /nfs/dbraw/zinc/23/25/67/572232567.db2.gz IRBSOEBIXZMOGS-UHFFFAOYSA-N 0 0 187.283 0.868 10 0 ACAERN O=C1[C@@H]2CCC[C@H]2N1CCCCO 687713534 572232575 /nfs/dbraw/zinc/23/25/75/572232575.db2.gz ORIWFEKBUNAMMQ-RKDXNWHRSA-N 0 0 183.251 0.770 10 0 ACAERN O=C1[C@@H]2CCC[C@@H]2N1[C@@H]1CCOC1 687713553 572232613 /nfs/dbraw/zinc/23/26/13/572232613.db2.gz XZKVSLHGMLVIMS-HLTSFMKQSA-N 0 0 181.235 0.786 10 0 ACAERN CC[C@H]1OCC[C@@H]1CN1CNCC1=O 234124302 572232650 /nfs/dbraw/zinc/23/26/50/572232650.db2.gz HJLCPEPSUNXMLD-RKDXNWHRSA-N 0 0 198.266 0.191 10 0 ACAERN O=C1[C@@H]2CCC[C@@H]2N1CCCCO 687713531 572232702 /nfs/dbraw/zinc/23/27/02/572232702.db2.gz ORIWFEKBUNAMMQ-BDAKNGLRSA-N 0 0 183.251 0.770 10 0 ACAERN CC[C@H]1OCC[C@@H]1CN1CCNC1=O 234123395 572232748 /nfs/dbraw/zinc/23/27/48/572232748.db2.gz CZKSUNAVFYVMAF-RKDXNWHRSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@H]1CC(=O)[C@H]2CO[C@@H]1O2 20759946 572232821 /nfs/dbraw/zinc/23/28/21/572232821.db2.gz LQQZFSFNUDRXPU-UBKIQSJTSA-N 0 0 142.154 0.337 10 0 ACAERN CC[C@@H](C)C[S@](=O)c1nc[nH]n1 393366880 572232906 /nfs/dbraw/zinc/23/29/06/572232906.db2.gz GMVMSEJYDYLBAB-INWYIAFRSA-N 0 0 187.268 0.958 10 0 ACAERN CC[C@H]1NCN(C2CC(OC)C2)C1=O 234122805 572233173 /nfs/dbraw/zinc/23/31/73/572233173.db2.gz HNDDXWFSFDBJLX-AMDVSUOASA-N 0 0 198.266 0.332 10 0 ACAERN CC[C@H](C)C[S@](=O)c1nc[nH]n1 393366885 572232956 /nfs/dbraw/zinc/23/29/56/572232956.db2.gz GMVMSEJYDYLBAB-QTTZVWFDSA-N 0 0 187.268 0.958 10 0 ACAERN OCCCN1CC(OCC(F)F)C1 687713599 572232962 /nfs/dbraw/zinc/23/29/62/572232962.db2.gz KLFIQILAQMUVPO-UHFFFAOYSA-N 0 0 195.209 0.335 10 0 ACAERN CCn1nncc1NC[C@@H](C)COC 300993711 572232970 /nfs/dbraw/zinc/23/29/70/572232970.db2.gz UNJRAVSGNACLDR-MRVPVSSYSA-N 0 0 198.270 0.992 10 0 ACAERN O=C1O[C@@H]2C[C@H]1CCC2=O 20739322 572233046 /nfs/dbraw/zinc/23/30/46/572233046.db2.gz NFMSQNCZTGUVLX-INEUFUBQSA-N 0 0 140.138 0.281 10 0 ACAERN Cc1[nH]c(C2CC2)nc1O 20780174 572233283 /nfs/dbraw/zinc/23/32/83/572233283.db2.gz GNRJZMPLBDEVRP-BYPYZUCNSA-N 0 0 138.170 0.313 10 0 ACAERN CCn1nncc1NC[C@H](C)COC 300993714 572233284 /nfs/dbraw/zinc/23/32/84/572233284.db2.gz UNJRAVSGNACLDR-QMMMGPOBSA-N 0 0 198.270 0.992 10 0 ACAERN Cn1cc(CCN2CCSC2)cn1 687713506 572233336 /nfs/dbraw/zinc/23/33/36/572233336.db2.gz SEJDOQBTYDTTBE-UHFFFAOYSA-N 0 0 197.307 0.969 10 0 ACAERN Cn1ncnc1CN1CCCSC1 687713632 572233368 /nfs/dbraw/zinc/23/33/68/572233368.db2.gz JVUIJKCZOBXWSV-UHFFFAOYSA-N 0 0 198.295 0.712 10 0 ACAERN CC[C@@]1(COC)CC[C@@H](CO)O1 393366515 572233468 /nfs/dbraw/zinc/23/34/68/572233468.db2.gz FQUPPQRAKNHNQC-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@@H]1C[C@H](O)[C@@H]2C[C@@H]2[C@@H]1O 20720629 572233699 /nfs/dbraw/zinc/23/36/99/572233699.db2.gz KSRZPZGTBPJEBL-QQGCVABSSA-N 0 0 142.198 0.384 10 0 ACAERN CN(Cc1ncno1)C(C)(C)C(=O)[O-] 70448842 572233754 /nfs/dbraw/zinc/23/37/54/572233754.db2.gz GHIWXGXSFAXNRG-UHFFFAOYSA-N 0 0 199.210 0.365 10 0 ACAERN CCC(=O)NCc1cc(OC)n(C)n1 300994105 572233789 /nfs/dbraw/zinc/23/37/89/572233789.db2.gz VWQMYPQRLKQXEL-UHFFFAOYSA-N 0 0 197.238 0.455 10 0 ACAERN CC[C@H]1OCC[C@H]1C(=O)N1CC(O)C1 234124154 572233792 /nfs/dbraw/zinc/23/37/92/572233792.db2.gz ZMIGXAXGHZDTER-RKDXNWHRSA-N 0 0 199.250 0.005 10 0 ACAERN OCc1cnn(CC[C@H]2CCCO2)c1 83531084 572233863 /nfs/dbraw/zinc/23/38/63/572233863.db2.gz DFQQDQQDDSXBSJ-SNVBAGLBSA-N 0 0 196.250 0.945 10 0 ACAERN CCC(CC)([NH2+]CCCO)C(=O)[O-] 41801701 572234031 /nfs/dbraw/zinc/23/40/31/572234031.db2.gz IDJBIPVGBJJSSO-UHFFFAOYSA-N 0 0 189.255 0.602 10 0 ACAERN C[C@H](O)CN1CCSC1 687798279 572234067 /nfs/dbraw/zinc/23/40/67/572234067.db2.gz GDIQRWGXQVYUTQ-LURJTMIESA-N 0 0 147.243 0.374 10 0 ACAERN CCCN(CCO)C(=O)OCC 42249519 572234072 /nfs/dbraw/zinc/23/40/72/572234072.db2.gz FTCNGDYRLAKPBU-UHFFFAOYSA-N 0 0 175.228 0.847 10 0 ACAERN CC[C@@](C)([NH2+]CCCO)C(=O)[O-] 41801546 572235013 /nfs/dbraw/zinc/23/50/13/572235013.db2.gz IZFGDPUUVBLTOE-MRVPVSSYSA-N 0 0 175.228 0.212 10 0 ACAERN COCCc1ncc(C)c(CO)n1 300997695 572235085 /nfs/dbraw/zinc/23/50/85/572235085.db2.gz XHTPAALVYFMCEV-UHFFFAOYSA-N 0 0 182.223 0.466 10 0 ACAERN CC[C@@H](O)c1nc(C(N)=O)c(C)o1 206526123 572235086 /nfs/dbraw/zinc/23/50/86/572235086.db2.gz JOZPWVQNHKSOPQ-RXMQYKEDSA-N 0 0 184.195 0.525 10 0 ACAERN CCCN(CCO)C(=O)OC 42249534 572234170 /nfs/dbraw/zinc/23/41/70/572234170.db2.gz JDPCARHRWGJFGY-UHFFFAOYSA-N 0 0 161.201 0.457 10 0 ACAERN CCN(CC(=O)OC)[C@H](C)COC 42252352 572234194 /nfs/dbraw/zinc/23/41/94/572234194.db2.gz IVFMNNKXVOQHHO-MRVPVSSYSA-N 0 0 189.255 0.516 10 0 ACAERN OCc1cnn(CC[C@@H]2CCCO2)c1 83531083 572234230 /nfs/dbraw/zinc/23/42/30/572234230.db2.gz DFQQDQQDDSXBSJ-JTQLQIEISA-N 0 0 196.250 0.945 10 0 ACAERN CC(C)C[C@@H](O)CNc1cnnn1C 300998477 572234232 /nfs/dbraw/zinc/23/42/32/572234232.db2.gz VIOKICKYGOIAGQ-MRVPVSSYSA-N 0 0 198.270 0.634 10 0 ACAERN CC(C)C[C@H](O)CNc1cnnn1C 300998478 572234247 /nfs/dbraw/zinc/23/42/47/572234247.db2.gz VIOKICKYGOIAGQ-QMMMGPOBSA-N 0 0 198.270 0.634 10 0 ACAERN CCCC(=O)N(C)CCC(=O)OC 42265306 572234263 /nfs/dbraw/zinc/23/42/63/572234263.db2.gz NHFYQEXUECGYDC-UHFFFAOYSA-N 0 0 187.239 0.808 10 0 ACAERN C[C@H]([NH2+][C@H](C[NH3+])C(=O)[O-])C(C)(C)C 300998273 572234322 /nfs/dbraw/zinc/23/43/22/572234322.db2.gz KGDSMFVTNRCJJX-NKWVEPMBSA-N 0 0 188.271 0.423 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]C1(CO)CC1 393367452 572234324 /nfs/dbraw/zinc/23/43/24/572234324.db2.gz HAXJMIHHVDCRAT-DAXSKMNVSA-N 0 0 185.223 0.132 10 0 ACAERN CCCCN(CCO)C(=O)OC 42249516 572234331 /nfs/dbraw/zinc/23/43/31/572234331.db2.gz XNOIBSYETJMALE-UHFFFAOYSA-N 0 0 175.228 0.847 10 0 ACAERN CCOC(=O)N(C)CCC(=O)OC 42266725 572234353 /nfs/dbraw/zinc/23/43/53/572234353.db2.gz GRECZFDHDZZNAW-UHFFFAOYSA-N 0 0 189.211 0.638 10 0 ACAERN COC(=O)CCN(C)C(=O)C1CCC1 42265503 572234369 /nfs/dbraw/zinc/23/43/69/572234369.db2.gz WESAJJYLJIJTGL-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CCOC(=O)c1cn(CCOC)cn1 300997601 572234392 /nfs/dbraw/zinc/23/43/92/572234392.db2.gz WPHALKQKHBYLGW-UHFFFAOYSA-N 0 0 198.222 0.706 10 0 ACAERN COC(=O)CCN(C)C(=O)[C@H]1C[C@@H]1C 42265428 572234414 /nfs/dbraw/zinc/23/44/14/572234414.db2.gz WPAYUNRAPAKBMA-YUMQZZPRSA-N 0 0 199.250 0.664 10 0 ACAERN C[C@@H](Oc1ccc(N)cc1F)C(N)=O 37064818 572234475 /nfs/dbraw/zinc/23/44/75/572234475.db2.gz PFZYBNKGCSDBTP-RXMQYKEDSA-N 0 0 198.197 0.661 10 0 ACAERN COC(=O)CCN(C)C(=O)[C@@H]1C[C@H]1C 42265429 572234481 /nfs/dbraw/zinc/23/44/81/572234481.db2.gz WPAYUNRAPAKBMA-HTQZYQBOSA-N 0 0 199.250 0.664 10 0 ACAERN CC[C@](C)([NH2+]CCCO)C(=O)[O-] 41801545 572234518 /nfs/dbraw/zinc/23/45/18/572234518.db2.gz IZFGDPUUVBLTOE-QMMMGPOBSA-N 0 0 175.228 0.212 10 0 ACAERN C[C@H]([NH2+][C@@H](C[NH3+])C(=O)[O-])C(C)(C)C 300998272 572234526 /nfs/dbraw/zinc/23/45/26/572234526.db2.gz KGDSMFVTNRCJJX-BQBZGAKWSA-N 0 0 188.271 0.423 10 0 ACAERN COC(=O)CCN(C)C(=O)C1CC1 42265330 572234572 /nfs/dbraw/zinc/23/45/72/572234572.db2.gz KCXGFDUBGGRSFH-UHFFFAOYSA-N 0 0 185.223 0.418 10 0 ACAERN COC(=O)CCN(C)C(=O)[C@@H]1C[C@@H]1C 42265430 572234575 /nfs/dbraw/zinc/23/45/75/572234575.db2.gz WPAYUNRAPAKBMA-JGVFFNPUSA-N 0 0 199.250 0.664 10 0 ACAERN CNC(=O)COc1ccc(N)cc1F 37064901 572234577 /nfs/dbraw/zinc/23/45/77/572234577.db2.gz HJBQYWMMVZHRQK-UHFFFAOYSA-N 0 0 198.197 0.533 10 0 ACAERN NC(=O)[C@@]1([NH2+]CC2CC2)CCCOC1 70535888 572234658 /nfs/dbraw/zinc/23/46/58/572234658.db2.gz WCESECZABZNBSZ-SNVBAGLBSA-N 0 0 198.266 0.021 10 0 ACAERN COC(=O)CCN(C)C(=O)[C@H]1C[C@H]1C 42265427 572234691 /nfs/dbraw/zinc/23/46/91/572234691.db2.gz WPAYUNRAPAKBMA-SFYZADRCSA-N 0 0 199.250 0.664 10 0 ACAERN Cc1nn(C)c(N(C)C2CC2)c1C[NH3+] 37081384 572234694 /nfs/dbraw/zinc/23/46/94/572234694.db2.gz SEKBDUAXKKIPLA-UHFFFAOYSA-N 0 0 194.282 0.786 10 0 ACAERN C[C@@H](O)CN1CCSC1 687798280 572234797 /nfs/dbraw/zinc/23/47/97/572234797.db2.gz GDIQRWGXQVYUTQ-ZCFIWIBFSA-N 0 0 147.243 0.374 10 0 ACAERN CC(C)CN(C(C)C)S(N)(=O)=O 42266507 572234830 /nfs/dbraw/zinc/23/48/30/572234830.db2.gz FTRIHSYPTNGVCT-UHFFFAOYSA-N 0 0 194.300 0.556 10 0 ACAERN CSC[C@H](O)C(F)F 687798374 572234892 /nfs/dbraw/zinc/23/48/92/572234892.db2.gz YRFHETPSCNKLHQ-VKHMYHEASA-N 0 0 142.170 0.975 10 0 ACAERN CCCN(C)c1cnc(C[NH3+])cn1 70581178 572235903 /nfs/dbraw/zinc/23/59/03/572235903.db2.gz QFFYBQLOOGDXDC-UHFFFAOYSA-N 0 0 180.255 0.782 10 0 ACAERN C[C@@H](NCc1ncn(C)n1)C(C)(C)O 235204886 572234924 /nfs/dbraw/zinc/23/49/24/572234924.db2.gz BDCUUMDOSQOZPW-SSDOTTSWSA-N 0 0 198.270 0.064 10 0 ACAERN C[C@H](Oc1ccc(N)cc1F)C(N)=O 37064817 572234925 /nfs/dbraw/zinc/23/49/25/572234925.db2.gz PFZYBNKGCSDBTP-YFKPBYRVSA-N 0 0 198.197 0.661 10 0 ACAERN C[C@@H](NCc1ncn(C)n1)C(F)F 235204935 572234928 /nfs/dbraw/zinc/23/49/28/572234928.db2.gz QTLMRHWPBWCDSZ-RXMQYKEDSA-N 0 0 190.197 0.558 10 0 ACAERN CCCCN(C1CC1)S(N)(=O)=O 42240557 572234978 /nfs/dbraw/zinc/23/49/78/572234978.db2.gz PFMXIAAHZNYVDW-UHFFFAOYSA-N 0 0 192.284 0.454 10 0 ACAERN NC(=O)[C@]1([NH2+]CC2CC2)CCCOC1 70535889 572235040 /nfs/dbraw/zinc/23/50/40/572235040.db2.gz WCESECZABZNBSZ-JTQLQIEISA-N 0 0 198.266 0.021 10 0 ACAERN CCn1nncc1N(C)C(C)(C)CO 300998516 572235168 /nfs/dbraw/zinc/23/51/68/572235168.db2.gz VKGKFPLZXBRSHP-UHFFFAOYSA-N 0 0 198.270 0.505 10 0 ACAERN CN(C(=O)CC(N)=S)C1CC1 37081321 572235193 /nfs/dbraw/zinc/23/51/93/572235193.db2.gz VHXWLWNJMLSXDN-UHFFFAOYSA-N 0 0 172.253 0.283 10 0 ACAERN COC(=O)CNc1cncc(OC)n1 70580218 572235208 /nfs/dbraw/zinc/23/52/08/572235208.db2.gz AEZGFPNECYFIAZ-UHFFFAOYSA-N 0 0 197.194 0.070 10 0 ACAERN C[C@H](CO)CN1C(=O)C[C@H](C)[C@@H]1C 687714021 572235221 /nfs/dbraw/zinc/23/52/21/572235221.db2.gz FBCOLLOTEQEZQQ-CIUDSAMLSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@H](C)N[C@H](C)C(=O)OC 42304190 572235270 /nfs/dbraw/zinc/23/52/70/572235270.db2.gz CFEGCIZNGXIRLT-NKWVEPMBSA-N 0 0 159.229 0.936 10 0 ACAERN C[C@H](CO)CN1CC(C)(C)OC1=O 687714028 572235312 /nfs/dbraw/zinc/23/53/12/572235312.db2.gz KSAXDWDXWJQBDN-ZETCQYMHSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@@H]([NH2+][C@H](C[NH3+])C(=O)[O-])C(C)(C)C 300998275 572235322 /nfs/dbraw/zinc/23/53/22/572235322.db2.gz KGDSMFVTNRCJJX-RNFRBKRXSA-N 0 0 188.271 0.423 10 0 ACAERN C[C@H](CO)CN1C(=O)C[C@@H](C)[C@@H]1C 687714024 572235367 /nfs/dbraw/zinc/23/53/67/572235367.db2.gz FBCOLLOTEQEZQQ-YIZRAAEISA-N 0 0 185.267 0.872 10 0 ACAERN C/C=C/C(=O)N(C)C[C@H](O)COC 42499644 572235416 /nfs/dbraw/zinc/23/54/16/572235416.db2.gz OFKQQMXTIUDPBW-ZJELKQJVSA-N 0 0 187.239 0.028 10 0 ACAERN CCN(CC)c1cnc(C[NH3+])cn1 70581120 572235420 /nfs/dbraw/zinc/23/54/20/572235420.db2.gz QOYLBDPVMWSIME-UHFFFAOYSA-N 0 0 180.255 0.782 10 0 ACAERN CCCCNC(=O)C[C@@H](C)C(N)=O 49806061 572235430 /nfs/dbraw/zinc/23/54/30/572235430.db2.gz IWGIMRITPRLYKM-SSDOTTSWSA-N 0 0 186.255 0.414 10 0 ACAERN CCC(=O)c1nc(C(N)=O)c(C)o1 206526368 572235440 /nfs/dbraw/zinc/23/54/40/572235440.db2.gz ISCVZLBVGUZYGK-UHFFFAOYSA-N 0 0 182.179 0.675 10 0 ACAERN CC[C@@H](C)OCCCS(N)(=O)=O 70536108 572235405 /nfs/dbraw/zinc/23/54/05/572235405.db2.gz ONOSIIVNLBFCQX-SSDOTTSWSA-N 0 0 195.284 0.480 10 0 ACAERN COC(=O)[C@@H](C)NC[C@@H]1CCOC1 42304471 572235406 /nfs/dbraw/zinc/23/54/06/572235406.db2.gz CWWKKNWNJVCTHG-SFYZADRCSA-N 0 0 187.239 0.174 10 0 ACAERN COc1cc(-n2cc[nH+]c2N)nn1C 300995266 572235463 /nfs/dbraw/zinc/23/54/63/572235463.db2.gz WCYDQQVHBSEDTL-UHFFFAOYSA-N 0 0 193.210 0.197 10 0 ACAERN C[C@@H]([NH2+][C@@H](C[NH3+])C(=O)[O-])C(C)(C)C 300998277 572235480 /nfs/dbraw/zinc/23/54/80/572235480.db2.gz KGDSMFVTNRCJJX-RQJHMYQMSA-N 0 0 188.271 0.423 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)N(C)C1CC1 37081475 572235487 /nfs/dbraw/zinc/23/54/87/572235487.db2.gz VOPHCJNRFNUWEX-UHFFFAOYSA-N 0 0 194.238 0.535 10 0 ACAERN C[C@@H](CO)CN1CC(C)(C)OC1=O 687714027 572235634 /nfs/dbraw/zinc/23/56/34/572235634.db2.gz KSAXDWDXWJQBDN-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN CC[C@H](C)OCCCS(N)(=O)=O 70536109 572235644 /nfs/dbraw/zinc/23/56/44/572235644.db2.gz ONOSIIVNLBFCQX-ZETCQYMHSA-N 0 0 195.284 0.480 10 0 ACAERN CCN1CCN(C[C@H](C)CO)C1=O 687714026 572235704 /nfs/dbraw/zinc/23/57/04/572235704.db2.gz JYJCUYQBXCSNRP-QMMMGPOBSA-N 0 0 186.255 0.372 10 0 ACAERN COCCC(=O)C(F)F 687798298 572235718 /nfs/dbraw/zinc/23/57/18/572235718.db2.gz SISKQDCMIZMHGQ-UHFFFAOYSA-N 0 0 138.113 0.857 10 0 ACAERN CSC[C@@H](O)C(F)F 687798373 572235721 /nfs/dbraw/zinc/23/57/21/572235721.db2.gz YRFHETPSCNKLHQ-GSVOUGTGSA-N 0 0 142.170 0.975 10 0 ACAERN CCOc1cncc(OC2C[NH2+]C2)n1 70580276 572235744 /nfs/dbraw/zinc/23/57/44/572235744.db2.gz NTDZPMLACDWCTF-UHFFFAOYSA-N 0 0 195.222 0.226 10 0 ACAERN CNc1ccc(-c2cnccn2)nn1 70535973 572235769 /nfs/dbraw/zinc/23/57/69/572235769.db2.gz BBZJYLSSAJVBRZ-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN CCN(c1cnc(C[NH3+])cn1)C1CC1 70581166 572235784 /nfs/dbraw/zinc/23/57/84/572235784.db2.gz CXIDMNDGLXXYHV-UHFFFAOYSA-N 0 0 192.266 0.924 10 0 ACAERN CC[C@H]1OCC[C@H]1c1nnc(CN)o1 234127018 572235856 /nfs/dbraw/zinc/23/58/56/572235856.db2.gz WTZZUDXXKMUUQO-RNFRBKRXSA-N 0 0 197.238 0.811 10 0 ACAERN O=C([O-])CCOC1CC[NH2+]CC1 70531909 572235941 /nfs/dbraw/zinc/23/59/41/572235941.db2.gz HBBDWCSTXMXFMV-UHFFFAOYSA-N 0 0 173.212 0.230 10 0 ACAERN C[C@H](CO)CN1C(=O)C[C@@H](C)[C@H]1C 687714022 572235971 /nfs/dbraw/zinc/23/59/71/572235971.db2.gz FBCOLLOTEQEZQQ-DJLDLDEBSA-N 0 0 185.267 0.872 10 0 ACAERN CCN1CCN(C[C@@H](C)CO)C1=O 687714025 572235974 /nfs/dbraw/zinc/23/59/74/572235974.db2.gz JYJCUYQBXCSNRP-MRVPVSSYSA-N 0 0 186.255 0.372 10 0 ACAERN CC[C@@H](C)N[C@H](C)C(=O)OC 42304187 572235983 /nfs/dbraw/zinc/23/59/83/572235983.db2.gz CFEGCIZNGXIRLT-RNFRBKRXSA-N 0 0 159.229 0.936 10 0 ACAERN C/C=C/C(=O)N(C)C[C@@H](O)COC 42499646 572236003 /nfs/dbraw/zinc/23/60/03/572236003.db2.gz OFKQQMXTIUDPBW-WTSVBCDHSA-N 0 0 187.239 0.028 10 0 ACAERN CC[C@H](O)c1nc(C(N)=O)c(C)o1 206526083 572236129 /nfs/dbraw/zinc/23/61/29/572236129.db2.gz JOZPWVQNHKSOPQ-YFKPBYRVSA-N 0 0 184.195 0.525 10 0 ACAERN C[C@]12CCC(=O)[C@H]1CC(=O)OC2 206527182 572236198 /nfs/dbraw/zinc/23/61/98/572236198.db2.gz UGQWNZIXJKIMRE-HZGVNTEJSA-N 0 0 168.192 0.919 10 0 ACAERN COC(=O)[C@@H](C)NC[C@H]1CCOC1 42304474 572236334 /nfs/dbraw/zinc/23/63/34/572236334.db2.gz CWWKKNWNJVCTHG-HTQZYQBOSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@H](CO)CN1C(=O)C[C@H](C)[C@H]1C 687714023 572236351 /nfs/dbraw/zinc/23/63/51/572236351.db2.gz FBCOLLOTEQEZQQ-XHNCKOQMSA-N 0 0 185.267 0.872 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCOC1=O 206591327 572236365 /nfs/dbraw/zinc/23/63/65/572236365.db2.gz LOKKIQIWHLZCLP-RQJHMYQMSA-N 0 0 158.197 0.566 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCOC1=O 206591286 572236377 /nfs/dbraw/zinc/23/63/77/572236377.db2.gz LOKKIQIWHLZCLP-NKWVEPMBSA-N 0 0 158.197 0.566 10 0 ACAERN CN1C(=O)[C@@H]2CCC[C@@H]21 687798390 572236474 /nfs/dbraw/zinc/23/64/74/572236474.db2.gz IREUOJJYBXMOTJ-RITPCOANSA-N 0 0 125.171 0.627 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CCOC1=O 206591364 572236763 /nfs/dbraw/zinc/23/67/63/572236763.db2.gz LOKKIQIWHLZCLP-RNFRBKRXSA-N 0 0 158.197 0.566 10 0 ACAERN CCC(C)(C)[C@H](NN)c1nnnn1C 687892550 572236970 /nfs/dbraw/zinc/23/69/70/572236970.db2.gz UHVPWVBLSIPCOQ-ZCFIWIBFSA-N 0 0 198.274 0.151 10 0 ACAERN Cc1nc(CNC[C@H](C)O)oc1C 37909388 572237204 /nfs/dbraw/zinc/23/72/04/572237204.db2.gz SAINBQVZYBMXQB-LURJTMIESA-N 0 0 184.239 0.762 10 0 ACAERN CNc1ncnc2ocnc12 21015494 572237211 /nfs/dbraw/zinc/23/72/11/572237211.db2.gz LDCWVZDKWNLDPU-UHFFFAOYSA-N 0 0 150.141 0.660 10 0 ACAERN CN[C@@H](C(F)F)[C@@H]1COCCO1 687714219 572237267 /nfs/dbraw/zinc/23/72/67/572237267.db2.gz CACWOPXZVHDYQU-NTSWFWBYSA-N 0 0 181.182 0.255 10 0 ACAERN O=Cc1nncc2[nH]ccc12 21020331 572237349 /nfs/dbraw/zinc/23/73/49/572237349.db2.gz LNDQWLPJERIYGT-UHFFFAOYSA-N 0 0 147.137 0.770 10 0 ACAERN C[C@H](NCc1nc[nH]n1)c1cc[nH]n1 37919010 572237418 /nfs/dbraw/zinc/23/74/18/572237418.db2.gz LLJIKTCMBSTCJE-LURJTMIESA-N 0 0 192.226 0.379 10 0 ACAERN CCN[C@@H](c1cn[nH]n1)C(F)F 687714139 572237450 /nfs/dbraw/zinc/23/74/50/572237450.db2.gz HBHOMZWMYMYQMZ-YFKPBYRVSA-N 0 0 176.170 0.720 10 0 ACAERN CCCOc1cnc(C(N)=S)cn1 70582413 572237480 /nfs/dbraw/zinc/23/74/80/572237480.db2.gz MQOWGJXNZBKHCE-UHFFFAOYSA-N 0 0 197.263 0.900 10 0 ACAERN CCC(C)(C)[C@@H](NN)c1nnnn1C 687892547 572237920 /nfs/dbraw/zinc/23/79/20/572237920.db2.gz UHVPWVBLSIPCOQ-LURJTMIESA-N 0 0 198.274 0.151 10 0 ACAERN CN[C@H](C(F)F)[C@@H]1COCCO1 687714222 572237966 /nfs/dbraw/zinc/23/79/66/572237966.db2.gz CACWOPXZVHDYQU-WDSKDSINSA-N 0 0 181.182 0.255 10 0 ACAERN C[C@H](O)[C@H](N)c1nc(C(C)(C)C)no1 21038712 572238345 /nfs/dbraw/zinc/23/83/45/572238345.db2.gz XOQWNLMVNUNFQE-WDSKDSINSA-N 0 0 199.254 0.748 10 0 ACAERN Cc1nc(CNCCO)oc1C 37909381 572238023 /nfs/dbraw/zinc/23/80/23/572238023.db2.gz ZUJSKYBQSATYJJ-UHFFFAOYSA-N 0 0 170.212 0.373 10 0 ACAERN Cc1nc(CN[C@@H](C)CO)oc1C 37909389 572238097 /nfs/dbraw/zinc/23/80/97/572238097.db2.gz NJLXOSDFUIYOMS-LURJTMIESA-N 0 0 184.239 0.762 10 0 ACAERN CNC(=O)CNCc1nc(C)c(C)o1 37909364 572238192 /nfs/dbraw/zinc/23/81/92/572238192.db2.gz BMUYPPRHTQTMEI-UHFFFAOYSA-N 0 0 197.238 0.127 10 0 ACAERN CN[C@@H](c1cn[nH]n1)C(F)(F)F 687714202 572238212 /nfs/dbraw/zinc/23/82/12/572238212.db2.gz LBCMQRMLIDKZQE-BYPYZUCNSA-N 0 0 180.133 0.628 10 0 ACAERN CN[C@H](c1cn[nH]n1)C(F)(F)F 687714203 572238302 /nfs/dbraw/zinc/23/83/02/572238302.db2.gz LBCMQRMLIDKZQE-SCSAIBSYSA-N 0 0 180.133 0.628 10 0 ACAERN CCN[C@H](c1cn[nH]n1)C(F)F 687714138 572238396 /nfs/dbraw/zinc/23/83/96/572238396.db2.gz HBHOMZWMYMYQMZ-RXMQYKEDSA-N 0 0 176.170 0.720 10 0 ACAERN c1ccc(CNCc2nc[nH]n2)nc1 37919414 572238400 /nfs/dbraw/zinc/23/84/00/572238400.db2.gz HVZUYJLMKBUFGE-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN CN1C(=O)[C@H]2CCC[C@@H]21 687798391 572238625 /nfs/dbraw/zinc/23/86/25/572238625.db2.gz IREUOJJYBXMOTJ-WDSKDSINSA-N 0 0 125.171 0.627 10 0 ACAERN CN[C@H](C(F)F)[C@H]1COCCO1 687714221 572238652 /nfs/dbraw/zinc/23/86/52/572238652.db2.gz CACWOPXZVHDYQU-RITPCOANSA-N 0 0 181.182 0.255 10 0 ACAERN CCCC(=O)[C@H](N)c1cnn(C)c1 124319917 572238710 /nfs/dbraw/zinc/23/87/10/572238710.db2.gz RSXFETGNHFKBHW-SECBINFHSA-N 0 0 181.239 0.789 10 0 ACAERN Cc1nc(CNC[C@@H](C)O)oc1C 37909387 572238783 /nfs/dbraw/zinc/23/87/83/572238783.db2.gz SAINBQVZYBMXQB-ZCFIWIBFSA-N 0 0 184.239 0.762 10 0 ACAERN Cc1nc(CN[C@H](C)CO)oc1C 37909390 572238787 /nfs/dbraw/zinc/23/87/87/572238787.db2.gz NJLXOSDFUIYOMS-ZCFIWIBFSA-N 0 0 184.239 0.762 10 0 ACAERN CN[C@@H](C(F)F)[C@H]1COCCO1 687714220 572238869 /nfs/dbraw/zinc/23/88/69/572238869.db2.gz CACWOPXZVHDYQU-PHDIDXHHSA-N 0 0 181.182 0.255 10 0 ACAERN C[C@H](O)[C@@H](N)c1nc(C(C)(C)C)no1 21038702 572238888 /nfs/dbraw/zinc/23/88/88/572238888.db2.gz XOQWNLMVNUNFQE-NTSWFWBYSA-N 0 0 199.254 0.748 10 0 ACAERN C[C@H](NCC(=O)N(C)C)c1cc[nH]n1 37907089 572238925 /nfs/dbraw/zinc/23/89/25/572238925.db2.gz CMUASSBRQNMRKN-ZETCQYMHSA-N 0 0 196.254 0.149 10 0 ACAERN COC(=O)[C@H](C)N[C@@H](C)c1cc[nH]n1 37907827 572239231 /nfs/dbraw/zinc/23/92/31/572239231.db2.gz UPKAVPMGSPILOU-BQBZGAKWSA-N 0 0 197.238 0.622 10 0 ACAERN Cc1nc(CN[C@H](C)C(N)=O)oc1C 37909410 572238997 /nfs/dbraw/zinc/23/89/97/572238997.db2.gz IPMDFCATIUKBSI-ZCFIWIBFSA-N 0 0 197.238 0.255 10 0 ACAERN COC[C@@H](O)CNc1ccc(N)nc1 70589743 572239234 /nfs/dbraw/zinc/23/92/34/572239234.db2.gz XVIZFOXMRUAJTL-QMMMGPOBSA-N 0 0 197.238 0.083 10 0 ACAERN C[C@H](O)[C@@H](N)c1nc(C2CC2)no1 21009911 572239041 /nfs/dbraw/zinc/23/90/41/572239041.db2.gz ZIBJTOZWKIZVDB-UJURSFKZSA-N 0 0 183.211 0.328 10 0 ACAERN COC[C@H](O)CNc1cccc(N)c1 70589714 572239086 /nfs/dbraw/zinc/23/90/86/572239086.db2.gz CIZJBYCJINDBFQ-SNVBAGLBSA-N 0 0 196.250 0.688 10 0 ACAERN Cc1nc(CN[C@@H](C)C(N)=O)oc1C 37909409 572239089 /nfs/dbraw/zinc/23/90/89/572239089.db2.gz IPMDFCATIUKBSI-LURJTMIESA-N 0 0 197.238 0.255 10 0 ACAERN C[C@H]([NH2+]CC(=O)[O-])c1cc[nH]n1 37907053 572239180 /nfs/dbraw/zinc/23/91/80/572239180.db2.gz LLYFQUXIXQBALF-YFKPBYRVSA-N 0 0 169.184 0.145 10 0 ACAERN COC(=O)CNCc1nc(C)c(C)o1 37909174 572239214 /nfs/dbraw/zinc/23/92/14/572239214.db2.gz DPXUKFOYNFBZOM-UHFFFAOYSA-N 0 0 198.222 0.554 10 0 ACAERN CC[C@H](C)C(=O)NC[C@H](O)COC 70589617 572239247 /nfs/dbraw/zinc/23/92/47/572239247.db2.gz CMLBCQQFRDYEAP-YUMQZZPRSA-N 0 0 189.255 0.156 10 0 ACAERN COC[C@H](O)CNC(=O)OC(C)C 70589803 572239266 /nfs/dbraw/zinc/23/92/66/572239266.db2.gz JXTQAEJEVFWOHC-SSDOTTSWSA-N 0 0 191.227 0.128 10 0 ACAERN COC[C@@H](O)CNc1ncc(C)cn1 70590038 572239689 /nfs/dbraw/zinc/23/96/89/572239689.db2.gz AJTJDEKPFHXJQI-QMMMGPOBSA-N 0 0 197.238 0.204 10 0 ACAERN COC[C@@H](O)CNc1cccc(N)c1 70589715 572240018 /nfs/dbraw/zinc/24/00/18/572240018.db2.gz CIZJBYCJINDBFQ-JTQLQIEISA-N 0 0 196.250 0.688 10 0 ACAERN CC[C@@H](C)[N@H+](CC)C[C@H](N)C(=O)[O-] 43700048 572239814 /nfs/dbraw/zinc/23/98/14/572239814.db2.gz UVTJCWIXBVCGRA-SFYZADRCSA-N 0 0 188.271 0.519 10 0 ACAERN COC[C@@H](O)CNc1cccc(C)n1 70590034 572239864 /nfs/dbraw/zinc/23/98/64/572239864.db2.gz CPYLGJFEOUTPRP-VIFPVBQESA-N 0 0 196.250 0.809 10 0 ACAERN COC[C@@H](O)CNc1ccc(N)cn1 70589737 572239898 /nfs/dbraw/zinc/23/98/98/572239898.db2.gz AKMSAYXPKUJPNS-QMMMGPOBSA-N 0 0 197.238 0.083 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@@H]1C 21114994 572239928 /nfs/dbraw/zinc/23/99/28/572239928.db2.gz XHZRZLKQPYDVFT-GMWLOFBXSA-N 0 0 142.154 0.130 10 0 ACAERN COC[C@@H](O)CNc1ncccc1C 70590082 572239943 /nfs/dbraw/zinc/23/99/43/572239943.db2.gz JGKFRQSJZUUVEW-VIFPVBQESA-N 0 0 196.250 0.809 10 0 ACAERN CC(C)[C@H](C)O[C@@H](C[NH3+])C(=O)[O-] 687714284 572239983 /nfs/dbraw/zinc/23/99/83/572239983.db2.gz ZWDMHIXLEYABNN-BQBZGAKWSA-N 0 0 175.228 0.459 10 0 ACAERN COC[C@@H](O)CNC(=O)CC(C)C 70589098 572240037 /nfs/dbraw/zinc/24/00/37/572240037.db2.gz ZWOLYNUSVGGKCL-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN C/C=C/C=C/C(=O)NC[C@H](O)COC 70589108 572240099 /nfs/dbraw/zinc/24/00/99/572240099.db2.gz IDFWGIZOVKUIJB-RPOIFPIJSA-N 0 0 199.250 0.242 10 0 ACAERN COC[C@@H](O)CNC(=O)c1ccoc1 70589477 572240075 /nfs/dbraw/zinc/24/00/75/572240075.db2.gz FHOXICJHCHNZMI-QMMMGPOBSA-N 0 0 199.206 0.017 10 0 ACAERN COC[C@@H](O)CNC(=O)C=C(C)C 70589240 572240229 /nfs/dbraw/zinc/24/02/29/572240229.db2.gz JKMBCGAHNGAMET-QMMMGPOBSA-N 0 0 187.239 0.076 10 0 ACAERN COC[C@@H](O)CNC(=O)OC(C)C 70589802 572240243 /nfs/dbraw/zinc/24/02/43/572240243.db2.gz JXTQAEJEVFWOHC-ZETCQYMHSA-N 0 0 191.227 0.128 10 0 ACAERN COC[C@@H](O)CNc1ccc(C)cn1 70590134 572240269 /nfs/dbraw/zinc/24/02/69/572240269.db2.gz PXSHAXOLBBWKGK-VIFPVBQESA-N 0 0 196.250 0.809 10 0 ACAERN CC[C@@H](C)[N@H+](C)C[C@H](N)C(=O)[O-] 43700020 572240337 /nfs/dbraw/zinc/24/03/37/572240337.db2.gz CJRSZBGVHYVKLW-RQJHMYQMSA-N 0 0 174.244 0.129 10 0 ACAERN COC[C@@H](O)CNc1cc(C)ncn1 70590052 572240386 /nfs/dbraw/zinc/24/03/86/572240386.db2.gz DTTZLIUOQLWIFM-QMMMGPOBSA-N 0 0 197.238 0.204 10 0 ACAERN CC(C)C[C@@H](CC(=O)[O-])NC(N)=[NH2+] 725339386 572240396 /nfs/dbraw/zinc/24/03/96/572240396.db2.gz ZBAWFNCZBHTYOE-LURJTMIESA-N 0 0 187.243 0.359 10 0 ACAERN CC(C)[C@H](C)[N@H+](C)C[C@H](N)C(=O)[O-] 43700083 572240422 /nfs/dbraw/zinc/24/04/22/572240422.db2.gz MOTPDUJMVHNEEW-YUMQZZPRSA-N 0 0 188.271 0.375 10 0 ACAERN COC[C@@H](O)CNc1nccc(C)n1 70590068 572240640 /nfs/dbraw/zinc/24/06/40/572240640.db2.gz YBACKQLIYFPEGE-QMMMGPOBSA-N 0 0 197.238 0.204 10 0 ACAERN CC[C@H]1CCC[N@@H+]1C[C@H](N)C(=O)[O-] 43699884 572240854 /nfs/dbraw/zinc/24/08/54/572240854.db2.gz VCHNWJUBZCSOMM-YUMQZZPRSA-N 0 0 186.255 0.273 10 0 ACAERN NC(=[NH2+])N[C@H](CC(=O)[O-])c1ccco1 725339431 572240933 /nfs/dbraw/zinc/24/09/33/572240933.db2.gz ZWGRMMGRTOIDIE-RXMQYKEDSA-N 0 0 197.194 0.278 10 0 ACAERN CCC[C@@H](C)[N@H+](C)C[C@H](N)C(=O)[O-] 43700098 572240957 /nfs/dbraw/zinc/24/09/57/572240957.db2.gz DAMRYWNHKXDJGB-SFYZADRCSA-N 0 0 188.271 0.519 10 0 ACAERN CCC[C@H](C)[N@H+](C)C[C@H](N)C(=O)[O-] 43700099 572240979 /nfs/dbraw/zinc/24/09/79/572240979.db2.gz DAMRYWNHKXDJGB-YUMQZZPRSA-N 0 0 188.271 0.519 10 0 ACAERN C[C@H](C1CC1)[N@H+](C)C[C@H](N)C(=O)[O-] 43700087 572241076 /nfs/dbraw/zinc/24/10/76/572241076.db2.gz PEGQOCVNHQNHSF-SVRRBLITSA-N 0 0 186.255 0.129 10 0 ACAERN C[C@@H](C1CC1)[N@H+](C)C[C@H](N)C(=O)[O-] 43700086 572242062 /nfs/dbraw/zinc/24/20/62/572242062.db2.gz PEGQOCVNHQNHSF-XPUUQOCRSA-N 0 0 186.255 0.129 10 0 ACAERN CC(CO)(CO)Cc1csnn1 393369290 572242071 /nfs/dbraw/zinc/24/20/71/572242071.db2.gz KAEOEBUVWNNXNA-UHFFFAOYSA-N 0 0 188.252 0.072 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)C[C@@H]1CO1 21084872 572241297 /nfs/dbraw/zinc/24/12/97/572241297.db2.gz XOMZDLIARHEPJT-BFHQHQDPSA-N 0 0 142.154 0.132 10 0 ACAERN CC[C@@H]1CCC[N@@H+]1C[C@H](N)C(=O)[O-] 43699882 572242074 /nfs/dbraw/zinc/24/20/74/572242074.db2.gz VCHNWJUBZCSOMM-SFYZADRCSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@H]1O[C@H]1C(=O)[C@@H]1O[C@@H]1C 21115004 572241375 /nfs/dbraw/zinc/24/13/75/572241375.db2.gz XHZRZLKQPYDVFT-PFFCINGUSA-N 0 0 142.154 0.130 10 0 ACAERN C[NH2+]Cc1cn([C@H](C)C(=O)[O-])cn1 234394931 572243173 /nfs/dbraw/zinc/24/31/73/572243173.db2.gz CGYKXLCYJWDQBN-ZCFIWIBFSA-N 0 0 183.211 0.248 10 0 ACAERN CC(C)[C@H](C)O[C@H](C[NH3+])C(=O)[O-] 687714286 572241552 /nfs/dbraw/zinc/24/15/52/572241552.db2.gz ZWDMHIXLEYABNN-NKWVEPMBSA-N 0 0 175.228 0.459 10 0 ACAERN CC(C)[C@@H](C)[N@H+](C)C[C@H](N)C(=O)[O-] 43700082 572241565 /nfs/dbraw/zinc/24/15/65/572241565.db2.gz MOTPDUJMVHNEEW-SFYZADRCSA-N 0 0 188.271 0.375 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)C[C@@H]1CO1 21084878 572241677 /nfs/dbraw/zinc/24/16/77/572241677.db2.gz XOMZDLIARHEPJT-HBPOCXIASA-N 0 0 142.154 0.132 10 0 ACAERN CC(C)[C@@H](C)O[C@@H](C[NH3+])C(=O)[O-] 687714288 572241685 /nfs/dbraw/zinc/24/16/85/572241685.db2.gz ZWDMHIXLEYABNN-RQJHMYQMSA-N 0 0 175.228 0.459 10 0 ACAERN CC[C@H](C)C[N@H+](C)C[C@H](N)C(=O)[O-] 43700055 572241695 /nfs/dbraw/zinc/24/16/95/572241695.db2.gz JXXJBUVWPNHWPK-YUMQZZPRSA-N 0 0 188.271 0.376 10 0 ACAERN CC(C)[C@@H](C)O[C@H](C[NH3+])C(=O)[O-] 687714287 572241702 /nfs/dbraw/zinc/24/17/02/572241702.db2.gz ZWDMHIXLEYABNN-RNFRBKRXSA-N 0 0 175.228 0.459 10 0 ACAERN CC[C@H](C)[N@H+](CC)C[C@H](N)C(=O)[O-] 43700049 572241785 /nfs/dbraw/zinc/24/17/85/572241785.db2.gz UVTJCWIXBVCGRA-YUMQZZPRSA-N 0 0 188.271 0.519 10 0 ACAERN CC[C@H](C)[N@H+](C)C[C@H](N)C(=O)[O-] 43700021 572241982 /nfs/dbraw/zinc/24/19/82/572241982.db2.gz CJRSZBGVHYVKLW-BQBZGAKWSA-N 0 0 174.244 0.129 10 0 ACAERN CC[C@@H](C)C[N@H+](C)C[C@H](N)C(=O)[O-] 43700054 572242031 /nfs/dbraw/zinc/24/20/31/572242031.db2.gz JXXJBUVWPNHWPK-SFYZADRCSA-N 0 0 188.271 0.376 10 0 ACAERN C[NH2+]Cc1cn([C@@H](C)C(=O)[O-])cn1 234394801 572243352 /nfs/dbraw/zinc/24/33/52/572243352.db2.gz CGYKXLCYJWDQBN-LURJTMIESA-N 0 0 183.211 0.248 10 0 ACAERN C[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1CO 21196657 572242372 /nfs/dbraw/zinc/24/23/72/572242372.db2.gz QTVMBRFCPUWODT-OOJXKGFFSA-N 0 0 142.198 0.792 10 0 ACAERN CCOC(=O)C(=O)N(C)CC1CC1 37926250 572242522 /nfs/dbraw/zinc/24/25/22/572242522.db2.gz WRIXDNXBALDYBH-UHFFFAOYSA-N 0 0 185.223 0.418 10 0 ACAERN O=C1C[C@H]2C=C[C@@H]1C[C@H]2O 21193014 572242670 /nfs/dbraw/zinc/24/26/70/572242670.db2.gz XAJIACLENLVBRZ-FSDSQADBSA-N 0 0 138.166 0.512 10 0 ACAERN NC(=O)C1CC(C2CC2)C1 21230292 572242702 /nfs/dbraw/zinc/24/27/02/572242702.db2.gz PKSYAAGXHUKJFA-UHFFFAOYSA-N 0 0 139.198 0.908 10 0 ACAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@H](C)C(N)=S 45147069 572243013 /nfs/dbraw/zinc/24/30/13/572243013.db2.gz FQUIQFULVSJHEL-UHNVWZDZSA-N 0 0 190.268 0.066 10 0 ACAERN C1CCNc2nnnn2CC1 21260287 572243228 /nfs/dbraw/zinc/24/32/28/572243228.db2.gz NBKDXXIHGZXKQA-UHFFFAOYSA-N 0 0 153.189 0.269 10 0 ACAERN O[C@H]1C[C@H]2CC[C@@H]1C[C@H]2O 21190235 572243274 /nfs/dbraw/zinc/24/32/74/572243274.db2.gz BYBIJNLTZMNGPS-XUTVFYLZSA-N 0 0 142.198 0.528 10 0 ACAERN COC(=O)CCN(C)C(=O)C(C)C 44350612 572243631 /nfs/dbraw/zinc/24/36/31/572243631.db2.gz RZAYSYKPAKODCN-UHFFFAOYSA-N 0 0 187.239 0.664 10 0 ACAERN COCCCCN1C(=O)C=C(C)C1=O 44349550 572243714 /nfs/dbraw/zinc/24/37/14/572243714.db2.gz MTMGEINJRSDCHM-UHFFFAOYSA-N 0 0 197.234 0.728 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)C1CC1 21212015 572243772 /nfs/dbraw/zinc/24/37/72/572243772.db2.gz MSBPDMQJTHZZNU-VDTYLAMSSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1CC1 21212017 572243820 /nfs/dbraw/zinc/24/38/20/572243820.db2.gz MSBPDMQJTHZZNU-FSPLSTOPSA-N 0 0 139.198 0.921 10 0 ACAERN CC(=O)N1CC(C2CC2)C1 21230490 572243883 /nfs/dbraw/zinc/24/38/83/572243883.db2.gz JXNGHJAOFSMXAN-UHFFFAOYSA-N 0 0 139.198 0.875 10 0 ACAERN O[C@H]1C[C@H]2CC[C@@H]1C[C@@H]2O 21190240 572243922 /nfs/dbraw/zinc/24/39/22/572243922.db2.gz BYBIJNLTZMNGPS-NGJRWZKOSA-N 0 0 142.198 0.528 10 0 ACAERN C[S@](=O)NC(C)(C)C 21302687 572243958 /nfs/dbraw/zinc/24/39/58/572243958.db2.gz VNGWCRITTHZVRN-MRVPVSSYSA-N 0 0 135.232 0.668 10 0 ACAERN CCOC(=O)Nc1nccn1C 34750731 572244018 /nfs/dbraw/zinc/24/40/18/572244018.db2.gz JFBSVDLEPCMPCS-UHFFFAOYSA-N 0 0 169.184 0.989 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C1CC1 21212019 572244019 /nfs/dbraw/zinc/24/40/19/572244019.db2.gz MSBPDMQJTHZZNU-IYSWYEEDSA-N 0 0 139.198 0.921 10 0 ACAERN O=C1C[C@H]2CC[C@@H]1C[C@@H]2O 21191059 572244111 /nfs/dbraw/zinc/24/41/11/572244111.db2.gz SAORYKDPTNEKMD-QYNIQEEDSA-N 0 0 140.182 0.736 10 0 ACAERN CN(CC1CC1)C(=O)c1c[nH]nc1N 37926229 572244139 /nfs/dbraw/zinc/24/41/39/572244139.db2.gz UQKTURVOXCMFJS-UHFFFAOYSA-N 0 0 194.238 0.474 10 0 ACAERN COCCCCN1C(=O)C=CC1=O 44349547 572244164 /nfs/dbraw/zinc/24/41/64/572244164.db2.gz XHIRHTOXWKZOTR-UHFFFAOYSA-N 0 0 183.207 0.338 10 0 ACAERN NC(=O)[C@H]1[C@H]2[C@H]3C[C@H]3C[C@H]21 21356554 572245478 /nfs/dbraw/zinc/24/54/78/572245478.db2.gz CKQUYBLYJMHULR-NEVCITSRSA-N 0 0 137.182 0.374 10 0 ACAERN C=COCCOC(=O)COCC 393371395 572244388 /nfs/dbraw/zinc/24/43/88/572244388.db2.gz NDHMQPSUNAMMEA-UHFFFAOYSA-N 0 0 174.196 0.726 10 0 ACAERN CCOC(OCC)[C@@H](N)C(F)F 687714349 572244348 /nfs/dbraw/zinc/24/43/48/572244348.db2.gz BKZGBJLIXPMIBO-YFKPBYRVSA-N 0 0 183.198 0.978 10 0 ACAERN C[NH2+][C@@H](CN1CC[C@H](C)C1)C(=O)[O-] 45420198 572245482 /nfs/dbraw/zinc/24/54/82/572245482.db2.gz NDEPXDSVEUIQMX-YUMQZZPRSA-N 0 0 186.255 0.001 10 0 ACAERN CCON(C)C(=O)C1CC1 21413586 572244549 /nfs/dbraw/zinc/24/45/49/572244549.db2.gz FKRFCWPARRSGNW-UHFFFAOYSA-N 0 0 143.186 0.806 10 0 ACAERN CC[C@@H](C)[N@H+](C)C[C@](C)(N)C(=O)[O-] 45263734 572244596 /nfs/dbraw/zinc/24/45/96/572244596.db2.gz YLPRULLKAJAKQS-APPZFPTMSA-N 0 0 188.271 0.519 10 0 ACAERN CCC[C@@H](O)[C@H](O)C1CC1 21398567 572244689 /nfs/dbraw/zinc/24/46/89/572244689.db2.gz JJKRCFTVOSXIRJ-HTQZYQBOSA-N 0 0 144.214 0.918 10 0 ACAERN Nc1nn[nH]c1C1CCOCC1 725344644 572244726 /nfs/dbraw/zinc/24/47/26/572244726.db2.gz MQETXXPGDNXWND-UHFFFAOYSA-N 0 0 168.200 0.281 10 0 ACAERN C[NH2+][C@@H](CN1CCC[C@H]1C)C(=O)[O-] 45367592 572244790 /nfs/dbraw/zinc/24/47/90/572244790.db2.gz GHLHLHQQULNMDE-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN CCc1c(CO)nn2c1OCCC2 45930107 572244829 /nfs/dbraw/zinc/24/48/29/572244829.db2.gz OQXWLTUOJNKSBF-UHFFFAOYSA-N 0 0 182.223 0.720 10 0 ACAERN CCOC(OCC)[C@H](N)C(F)F 687714348 572244845 /nfs/dbraw/zinc/24/48/45/572244845.db2.gz BKZGBJLIXPMIBO-RXMQYKEDSA-N 0 0 183.198 0.978 10 0 ACAERN CC(=O)CCCN1C(=O)CCC1=O 47838676 572244858 /nfs/dbraw/zinc/24/48/58/572244858.db2.gz NVMFREOGUDLLAH-UHFFFAOYSA-N 0 0 183.207 0.505 10 0 ACAERN CC[C@H](C)N(C)C[C@H]([NH2+]C)C(=O)[O-] 45381084 572245186 /nfs/dbraw/zinc/24/51/86/572245186.db2.gz PHJLTEQOJOIQMT-YUMQZZPRSA-N 0 0 188.271 0.389 10 0 ACAERN CC[C@H](C)[N@H+](C)C[C@](C)(N)C(=O)[O-] 45263736 572245189 /nfs/dbraw/zinc/24/51/89/572245189.db2.gz YLPRULLKAJAKQS-CBAPKCEASA-N 0 0 188.271 0.519 10 0 ACAERN CCC[C@@H](O)[C@@H](O)C1CC1 21398557 572245209 /nfs/dbraw/zinc/24/52/09/572245209.db2.gz JJKRCFTVOSXIRJ-SFYZADRCSA-N 0 0 144.214 0.918 10 0 ACAERN CCOC(=O)c1[nH]c(C)nc1O 45793099 572245294 /nfs/dbraw/zinc/24/52/94/572245294.db2.gz QETKBNJNSFWWIN-UHFFFAOYSA-N 0 0 170.168 0.600 10 0 ACAERN CCCCN1C[C@@H](C(=O)NC)CC1=O 21450847 572245624 /nfs/dbraw/zinc/24/56/24/572245624.db2.gz INZFVUPMGLHOIZ-QMMMGPOBSA-N 0 0 198.266 0.381 10 0 ACAERN CCn1nc(C)c2nc[nH]c(=O)c21 45921375 572245830 /nfs/dbraw/zinc/24/58/30/572245830.db2.gz XZEHGINKCAZIRL-UHFFFAOYSA-N 0 0 178.195 0.448 10 0 ACAERN CONC(=O)N(C)C1CC1 21408331 572245846 /nfs/dbraw/zinc/24/58/46/572245846.db2.gz JWZDJYIWWZOFLU-UHFFFAOYSA-N 0 0 144.174 0.352 10 0 ACAERN CCC[C@H](O)[C@H](O)C1CC1 21398572 572245853 /nfs/dbraw/zinc/24/58/53/572245853.db2.gz JJKRCFTVOSXIRJ-JGVFFNPUSA-N 0 0 144.214 0.918 10 0 ACAERN Cc1nc(C)n(CC(=O)OC(C)C)n1 47840605 572245931 /nfs/dbraw/zinc/24/59/31/572245931.db2.gz GIJNCJFKEGLXHU-UHFFFAOYSA-N 0 0 197.238 0.847 10 0 ACAERN CCC[C@H](O)[C@@H](O)C1CC1 21398562 572245941 /nfs/dbraw/zinc/24/59/41/572245941.db2.gz JJKRCFTVOSXIRJ-YUMQZZPRSA-N 0 0 144.214 0.918 10 0 ACAERN CC(C)OC(=O)Cn1cccnc1=O 47852807 572245956 /nfs/dbraw/zinc/24/59/56/572245956.db2.gz XVSFSUATGXYHSE-UHFFFAOYSA-N 0 0 196.206 0.195 10 0 ACAERN CC[C@@H](C)N(C)C[C@H]([NH2+]C)C(=O)[O-] 45381082 572245969 /nfs/dbraw/zinc/24/59/69/572245969.db2.gz PHJLTEQOJOIQMT-SFYZADRCSA-N 0 0 188.271 0.389 10 0 ACAERN CC(C)[C@H](CO)CN[S@@](C)=O 394171202 572246067 /nfs/dbraw/zinc/24/60/67/572246067.db2.gz IIHQWHGOMHEGAS-WRWORJQWSA-N 0 0 179.285 0.134 10 0 ACAERN C[C@H](CO)CN1CCSCC1=O 687714721 572250522 /nfs/dbraw/zinc/25/05/22/572250522.db2.gz CLTAOBGNXDXQQZ-ZETCQYMHSA-N 0 0 189.280 0.190 10 0 ACAERN Cc1c(-c2[nH]nc(N)c2F)nnn1C 725348909 572246433 /nfs/dbraw/zinc/24/64/33/572246433.db2.gz UAELEHJOSLSNPS-UHFFFAOYSA-N 0 0 196.189 0.235 10 0 ACAERN CCc1noc([C@@H](N)[C@H](C)O)n1 21513595 572246565 /nfs/dbraw/zinc/24/65/65/572246565.db2.gz QVCYRKYPCOZNJJ-NJGYIYPDSA-N 0 0 171.200 0.013 10 0 ACAERN CCC[C@@H]1NC(=O)N(CC(C)=O)C1=O 48022593 572246611 /nfs/dbraw/zinc/24/66/11/572246611.db2.gz SHNZWPIWWJEBCG-ZETCQYMHSA-N 0 0 198.222 0.296 10 0 ACAERN CCc1noc([C@@H](N)[C@@H](C)O)n1 21513591 572246635 /nfs/dbraw/zinc/24/66/35/572246635.db2.gz QVCYRKYPCOZNJJ-XINAWCOVSA-N 0 0 171.200 0.013 10 0 ACAERN O=C(c1cnns1)[C@H]1CCOC1 687714411 572246711 /nfs/dbraw/zinc/24/67/11/572246711.db2.gz LWYMXJCOAXSUGL-YFKPBYRVSA-N 0 0 184.220 0.757 10 0 ACAERN Cc1c(N)n[nH]c1CCc1cn[nH]c1 725349187 572246992 /nfs/dbraw/zinc/24/69/92/572246992.db2.gz VWVILVWUGFQUNC-UHFFFAOYSA-N 0 0 191.238 0.809 10 0 ACAERN CC(C)[N@H+](C)[C@H](C)C(=O)[O-] 21512235 572247119 /nfs/dbraw/zinc/24/71/19/572247119.db2.gz CJSJJYPCNNPXGV-ZCFIWIBFSA-N 0 0 145.202 0.800 10 0 ACAERN CCc1noc(-c2cnn(C)c2N)n1 21520463 572247083 /nfs/dbraw/zinc/24/70/83/572247083.db2.gz RIMZXNAMRRYPPO-UHFFFAOYSA-N 0 0 193.210 0.615 10 0 ACAERN CCC[C@H]1NC(=O)N(CC(C)=O)C1=O 48022592 572247213 /nfs/dbraw/zinc/24/72/13/572247213.db2.gz SHNZWPIWWJEBCG-SSDOTTSWSA-N 0 0 198.222 0.296 10 0 ACAERN CC(C)c1noc([C@@H](N)[C@@H](C)O)n1 21519997 572247235 /nfs/dbraw/zinc/24/72/35/572247235.db2.gz VCYGITKUBVIFIJ-RITPCOANSA-N 0 0 185.227 0.574 10 0 ACAERN CC(C)[N@H+](C)[C@@H](C)C(=O)[O-] 21512233 572247294 /nfs/dbraw/zinc/24/72/94/572247294.db2.gz CJSJJYPCNNPXGV-LURJTMIESA-N 0 0 145.202 0.800 10 0 ACAERN O=C(c1cnns1)[C@@H]1CCOC1 687714410 572247515 /nfs/dbraw/zinc/24/75/15/572247515.db2.gz LWYMXJCOAXSUGL-RXMQYKEDSA-N 0 0 184.220 0.757 10 0 ACAERN CC(C)N(CC1CC1)S(N)(=O)=O 47887830 572247582 /nfs/dbraw/zinc/24/75/82/572247582.db2.gz GKMDACFRHXHXKD-UHFFFAOYSA-N 0 0 192.284 0.310 10 0 ACAERN CC(=O)COc1cccc(C(N)=O)c1 48022763 572247594 /nfs/dbraw/zinc/24/75/94/572247594.db2.gz CFMDCQKMFUDZCF-UHFFFAOYSA-N 0 0 193.202 0.753 10 0 ACAERN C[C@@H](O)CCC(=O)NCCCCO 235216362 572247659 /nfs/dbraw/zinc/24/76/59/572247659.db2.gz TZWXWRGEDYUHEO-MRVPVSSYSA-N 0 0 189.255 0.036 10 0 ACAERN Cc1ccc(NCCO)nc1 21513791 572247663 /nfs/dbraw/zinc/24/76/63/572247663.db2.gz KAKHDLZASCIGMT-UHFFFAOYSA-N 0 0 152.197 0.794 10 0 ACAERN CC(C)c1noc([C@H](N)[C@H](C)O)n1 21520000 572247682 /nfs/dbraw/zinc/24/76/82/572247682.db2.gz VCYGITKUBVIFIJ-NTSWFWBYSA-N 0 0 185.227 0.574 10 0 ACAERN CC(=O)[C@@H](CCO)CC(C)(C)O 687714415 572247765 /nfs/dbraw/zinc/24/77/65/572247765.db2.gz HUNUIGBAZDZYSG-QMMMGPOBSA-N 0 0 174.240 0.735 10 0 ACAERN CC(C)c1noc([C@@H](N)[C@H](C)O)n1 21519999 572247769 /nfs/dbraw/zinc/24/77/69/572247769.db2.gz VCYGITKUBVIFIJ-WDSKDSINSA-N 0 0 185.227 0.574 10 0 ACAERN CC(=O)[C@H](CCO)CC(C)(C)O 687714414 572247829 /nfs/dbraw/zinc/24/78/29/572247829.db2.gz HUNUIGBAZDZYSG-MRVPVSSYSA-N 0 0 174.240 0.735 10 0 ACAERN CCc1noc([C@H](N)[C@H](C)O)n1 21513596 572247934 /nfs/dbraw/zinc/24/79/34/572247934.db2.gz QVCYRKYPCOZNJJ-UJURSFKZSA-N 0 0 171.200 0.013 10 0 ACAERN CC(C)c1noc([C@H](N)[C@@H](C)O)n1 21519998 572248018 /nfs/dbraw/zinc/24/80/18/572248018.db2.gz VCYGITKUBVIFIJ-PHDIDXHHSA-N 0 0 185.227 0.574 10 0 ACAERN C/C=C/C(=O)N(CC(=O)OC)C(C)C 48092097 572248160 /nfs/dbraw/zinc/24/81/60/572248160.db2.gz NHCLUPQLJWYHJO-AATRIKPKSA-N 0 0 199.250 0.973 10 0 ACAERN C/C=C/C(=O)N(C)CCC(=O)OC 47953304 572248192 /nfs/dbraw/zinc/24/81/92/572248192.db2.gz LFHFFVHHGJLJRZ-SNAWJCMRSA-N 0 0 185.223 0.584 10 0 ACAERN CN(C)CC(C)(C)CS(C)(=O)=O 687714584 572248473 /nfs/dbraw/zinc/24/84/73/572248473.db2.gz OWQZFINHDOPARK-UHFFFAOYSA-N 0 0 193.312 0.619 10 0 ACAERN Cn1ccc(CN2CCSC2)n1 687714547 572248487 /nfs/dbraw/zinc/24/84/87/572248487.db2.gz KTIKGPPWTJMNFU-UHFFFAOYSA-N 0 0 183.280 0.926 10 0 ACAERN CN(C)CC1(CS(C)(=O)=O)CC1 687714622 572248515 /nfs/dbraw/zinc/24/85/15/572248515.db2.gz KPKPOLYEPITYMC-UHFFFAOYSA-N 0 0 191.296 0.373 10 0 ACAERN CCn1c(C)nnc1CN(C)C 687714606 572248528 /nfs/dbraw/zinc/24/85/28/572248528.db2.gz QJXKQDVXBRRQNO-UHFFFAOYSA-N 0 0 168.244 0.668 10 0 ACAERN C[C@@H]1SCCN(CCCO)C1=O 687714560 572248545 /nfs/dbraw/zinc/24/85/45/572248545.db2.gz RXXQREIOSSUOMG-ZETCQYMHSA-N 0 0 189.280 0.333 10 0 ACAERN C[C@H]1SCCN(CCCO)C1=O 687714559 572248546 /nfs/dbraw/zinc/24/85/46/572248546.db2.gz RXXQREIOSSUOMG-SSDOTTSWSA-N 0 0 189.280 0.333 10 0 ACAERN C[C@H]1CN(CCCCO)C(=O)O1 687714615 572248548 /nfs/dbraw/zinc/24/85/48/572248548.db2.gz RPEXRUIHQTYEIK-ZETCQYMHSA-N 0 0 173.212 0.600 10 0 ACAERN CC[C@H](C)OC(=O)[C@H](N)[C@@H](C)O 48265416 572248590 /nfs/dbraw/zinc/24/85/90/572248590.db2.gz CUZIFCMQDSOACU-RRKCRQDMSA-N 0 0 175.228 0.036 10 0 ACAERN CC[C@H](C)OC(=O)[C@H]1C[C@H](O)CN1 48265369 572248668 /nfs/dbraw/zinc/24/86/68/572248668.db2.gz TVKOTWVKOKUZLL-BIIVOSGPSA-N 0 0 187.239 0.051 10 0 ACAERN OCCN1CCCn2nccc21 687714576 572248712 /nfs/dbraw/zinc/24/87/12/572248712.db2.gz HRNWXZKGFLKKCO-UHFFFAOYSA-N 0 0 167.212 0.086 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H](N)[C@@H](C)O 48265419 572248795 /nfs/dbraw/zinc/24/87/95/572248795.db2.gz CUZIFCMQDSOACU-XVMARJQXSA-N 0 0 175.228 0.036 10 0 ACAERN CC(C)(O)CN1C(=O)CC1(C)C 687714619 572248863 /nfs/dbraw/zinc/24/88/63/572248863.db2.gz XGVBLBJFEOCPFX-UHFFFAOYSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@@H]1CN(CCCCO)C(=O)O1 687714614 572248870 /nfs/dbraw/zinc/24/88/70/572248870.db2.gz RPEXRUIHQTYEIK-SSDOTTSWSA-N 0 0 173.212 0.600 10 0 ACAERN O=C([O-])CC[NH2+][C@@H]1CCN2CCC[C@H]12 49568171 572249035 /nfs/dbraw/zinc/24/90/35/572249035.db2.gz RKMSSJSUUBSZFA-RKDXNWHRSA-N 0 0 198.266 0.287 10 0 ACAERN C[C@@H](CO)CN1CCSCC1=O 687714720 572249081 /nfs/dbraw/zinc/24/90/81/572249081.db2.gz CLTAOBGNXDXQQZ-SSDOTTSWSA-N 0 0 189.280 0.190 10 0 ACAERN Cn1ncc(CN2CCC2)c1N 687714767 572249411 /nfs/dbraw/zinc/24/94/11/572249411.db2.gz FQGAFAMSQDDSBY-UHFFFAOYSA-N 0 0 166.228 0.208 10 0 ACAERN O=C([O-])CC[NH2+][C@H]1CCN2CCC[C@H]12 49568175 572249483 /nfs/dbraw/zinc/24/94/83/572249483.db2.gz RKMSSJSUUBSZFA-DTWKUNHWSA-N 0 0 198.266 0.287 10 0 ACAERN O=Cc1ccccn1 725350691 572249567 /nfs/dbraw/zinc/24/95/67/572249567.db2.gz UVWFOAIJKABAME-UHFFFAOYSA-N 0 0 106.104 0.513 10 0 ACAERN C[NH2+]C[C@H](C(=O)[O-])C1CC1 23812945 572249718 /nfs/dbraw/zinc/24/97/18/572249718.db2.gz XCTYLBCJLGZRAT-LURJTMIESA-N 0 0 143.186 0.317 10 0 ACAERN CCN1CCC(=O)[C@@H]1[C@@H](C)OC 712059020 572249756 /nfs/dbraw/zinc/24/97/56/572249756.db2.gz PUABBRLGCKGTMJ-APPZFPTMSA-N 0 0 171.240 0.685 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]1C1CC1 23839386 572249772 /nfs/dbraw/zinc/24/97/72/572249772.db2.gz FQLRUIIPOVHNBF-PHDIDXHHSA-N 0 0 141.170 0.069 10 0 ACAERN CCN1CCC(=O)[C@@H]1[C@H](C)OC 712059021 572250071 /nfs/dbraw/zinc/25/00/71/572250071.db2.gz PUABBRLGCKGTMJ-CBAPKCEASA-N 0 0 171.240 0.685 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@@H]1C1CC1 23839388 572250076 /nfs/dbraw/zinc/25/00/76/572250076.db2.gz FQLRUIIPOVHNBF-NTSWFWBYSA-N 0 0 141.170 0.069 10 0 ACAERN CC(C)(CO)CCCNC#N 393372964 572250475 /nfs/dbraw/zinc/25/04/75/572250475.db2.gz HVIISQXYJOBACV-UHFFFAOYSA-N 0 0 156.229 0.856 10 0 ACAERN C[NH2+]C[C@@H](C(=O)[O-])C1CC1 23812947 572250573 /nfs/dbraw/zinc/25/05/73/572250573.db2.gz XCTYLBCJLGZRAT-ZCFIWIBFSA-N 0 0 143.186 0.317 10 0 ACAERN CN(C)[C@H](C(N)=O)c1ccccc1F 49811602 572251093 /nfs/dbraw/zinc/25/10/93/572251093.db2.gz QHXPUUFVWYIAPW-VIFPVBQESA-N 0 0 196.225 0.914 10 0 ACAERN CCc1noc(N)c1C(=O)OC 21782093 572251106 /nfs/dbraw/zinc/25/11/06/572251106.db2.gz LEZZUSLHWRULCQ-UHFFFAOYSA-N 0 0 170.168 0.606 10 0 ACAERN CCN1CCC(=O)[C@H]1[C@H](C)OC 712059363 572251110 /nfs/dbraw/zinc/25/11/10/572251110.db2.gz PUABBRLGCKGTMJ-IONNQARKSA-N 0 0 171.240 0.685 10 0 ACAERN CN(C)[C@H](C(N)=O)c1cccnc1 49805541 572251123 /nfs/dbraw/zinc/25/11/23/572251123.db2.gz KXDOKXSSIKDKLB-QMMMGPOBSA-N 0 0 179.223 0.170 10 0 ACAERN C[C@@H](O)CCC(=O)N1CCOCC1 49806162 572251540 /nfs/dbraw/zinc/25/15/40/572251540.db2.gz ZUCKFXPEUTVLRO-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@H](OC1CCOCC1)C(=[NH2+])NO 687714837 572251564 /nfs/dbraw/zinc/25/15/64/572251564.db2.gz SYPGFDNUWWOTLB-LURJTMIESA-N 0 0 188.227 0.527 10 0 ACAERN COC(OC)C(=O)C[C@H]1CCCO1 687715006 572251643 /nfs/dbraw/zinc/25/16/43/572251643.db2.gz MIVABNJBNZXFRJ-SSDOTTSWSA-N 0 0 188.223 0.744 10 0 ACAERN C[C@@H](OC1CCOCC1)C(=[NH2+])NO 687714838 572251793 /nfs/dbraw/zinc/25/17/93/572251793.db2.gz SYPGFDNUWWOTLB-ZCFIWIBFSA-N 0 0 188.227 0.527 10 0 ACAERN CC(C)[C@@H](CO)CN1CCOC1=O 394184395 572251918 /nfs/dbraw/zinc/25/19/18/572251918.db2.gz MIPGPHYYKHIVHK-MRVPVSSYSA-N 0 0 187.239 0.703 10 0 ACAERN COC(OC)C(=O)C[C@@H]1CCCO1 687715007 572252204 /nfs/dbraw/zinc/25/22/04/572252204.db2.gz MIVABNJBNZXFRJ-ZETCQYMHSA-N 0 0 188.223 0.744 10 0 ACAERN C[C@H](O)CCC(=O)N1CCOCC1 49806161 572252201 /nfs/dbraw/zinc/25/22/01/572252201.db2.gz ZUCKFXPEUTVLRO-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN COC(=O)Nc1cc2n(n1)CC[NH2+]C2 712061033 572252208 /nfs/dbraw/zinc/25/22/08/572252208.db2.gz 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238198859 572329097 /nfs/dbraw/zinc/32/90/97/572329097.db2.gz HVEZRCPHDFFQKS-QMMMGPOBSA-N 0 0 176.256 0.384 10 0 ACAERN C=COC(=O)[C@H]1[C@H](C(N)=O)C1(C)C 238199008 572329128 /nfs/dbraw/zinc/32/91/28/572329128.db2.gz XYOFMVXOATXNGG-PHDIDXHHSA-N 0 0 183.207 0.431 10 0 ACAERN C=CC(=O)N(C)CCCO 59872852 572329172 /nfs/dbraw/zinc/32/91/72/572329172.db2.gz ZZGCWICUHCMQAR-UHFFFAOYSA-N 0 0 143.186 0.013 10 0 ACAERN CCC(CO)(CO)[C@H](O)C(C)C 238198907 572329234 /nfs/dbraw/zinc/32/92/34/572329234.db2.gz HVEZRCPHDFFQKS-MRVPVSSYSA-N 0 0 176.256 0.384 10 0 ACAERN C[C@H](O)Nc1ncnc(Cl)c1N 59878143 572329261 /nfs/dbraw/zinc/32/92/61/572329261.db2.gz IKVJVBSRHQZKED-VKHMYHEASA-N 0 0 188.618 0.462 10 0 ACAERN CCC(CO)(CO)[C@@H](C)OC 238198829 572329314 /nfs/dbraw/zinc/32/93/14/572329314.db2.gz QYFVELLLLBJZBL-SSDOTTSWSA-N 0 0 162.229 0.402 10 0 ACAERN COC(=O)[C@@H](C)CC(OC)OC 196363828 572329337 /nfs/dbraw/zinc/32/93/37/572329337.db2.gz KMMQAUHTIMPGJB-LURJTMIESA-N 0 0 176.212 0.805 10 0 ACAERN 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COCCc1cnc([C@H](C)N)o1 83554641 572331316 /nfs/dbraw/zinc/33/13/16/572331316.db2.gz IAPUWLVYPDXOOV-LURJTMIESA-N 0 0 170.212 0.883 10 0 ACAERN CCOCCCn1cc(CO)cn1 83553177 572331323 /nfs/dbraw/zinc/33/13/23/572331323.db2.gz BVWOKXFKOBUYME-UHFFFAOYSA-N 0 0 184.239 0.802 10 0 ACAERN CCOC(=O)C(C)(C)CCO 116936337 572331344 /nfs/dbraw/zinc/33/13/44/572331344.db2.gz WJOKYRVCHGXWDJ-UHFFFAOYSA-N 0 0 160.213 0.958 10 0 ACAERN O=c1[nH]c2cccc3c2-c1cc(=O)c3=O 238622112 572331360 /nfs/dbraw/zinc/33/13/60/572331360.db2.gz UGFWEIAZDQCBLU-UHFFFAOYSA-N 0 0 199.165 0.229 10 0 ACAERN CC(CO)(CO)[C@@H](O)c1ccccc1 238203297 572331375 /nfs/dbraw/zinc/33/13/75/572331375.db2.gz UVKQNDUWPVDOBI-JTQLQIEISA-N 0 0 196.246 0.711 10 0 ACAERN CCOC(=O)C[C@H](O)C[C@H](C)O 196375728 572331431 /nfs/dbraw/zinc/33/14/31/572331431.db2.gz MZQKVBWZFKJVRO-NKWVEPMBSA-N 0 0 176.212 0.071 10 0 ACAERN CC[C@@H]1C(=O)NN[C@]1(CC)COC 714366531 572331436 /nfs/dbraw/zinc/33/14/36/572331436.db2.gz BHNHRKQZZFMOLT-VXNVDRBHSA-N 0 0 186.255 0.442 10 0 ACAERN CCOCCC[C@@H](N)C(=O)OCC 83551422 572331469 /nfs/dbraw/zinc/33/14/69/572331469.db2.gz WHHPWXRAGUFKJI-MRVPVSSYSA-N 0 0 189.255 0.694 10 0 ACAERN CCC(F)(F)C[C@H]([NH3+])[C@H](O)C(=O)[O-] 238202034 572331619 /nfs/dbraw/zinc/33/16/19/572331619.db2.gz CLMMVISZGIWGKX-WHFBIAKZSA-N 0 0 197.181 0.195 10 0 ACAERN CCCC(=O)NN1CCCC1 60054823 572331676 /nfs/dbraw/zinc/33/16/76/572331676.db2.gz JEIOGKUHWONLTG-UHFFFAOYSA-N 0 0 156.229 0.914 10 0 ACAERN CN(Cc1ccnn1C)C(=O)C1CC1 196404633 572331689 /nfs/dbraw/zinc/33/16/89/572331689.db2.gz WEYZVWYAMSIXFE-UHFFFAOYSA-N 0 0 193.250 0.789 10 0 ACAERN CCC(=O)C[C@H](O)C(=O)CC 238202229 572331714 /nfs/dbraw/zinc/33/17/14/572331714.db2.gz HXKSWDLNZPICFQ-QMMMGPOBSA-N 0 0 158.197 0.696 10 0 ACAERN CCOC(=O)C[C@@H](O)C[C@H](C)O 196375737 572331773 /nfs/dbraw/zinc/33/17/73/572331773.db2.gz MZQKVBWZFKJVRO-BQBZGAKWSA-N 0 0 176.212 0.071 10 0 ACAERN CCOCCC[C@H](N)C(=O)OCC 83551420 572331821 /nfs/dbraw/zinc/33/18/21/572331821.db2.gz WHHPWXRAGUFKJI-QMMMGPOBSA-N 0 0 189.255 0.694 10 0 ACAERN CCC[S@@](=O)/C=C\C(=O)OC 205829148 572331829 /nfs/dbraw/zinc/33/18/29/572331829.db2.gz RQDSGDGPQNIQBK-VLWUPBBWSA-N 0 0 176.237 0.832 10 0 ACAERN CC(C)CNC(=O)O[C@H](C)CO 205809593 572331863 /nfs/dbraw/zinc/33/18/63/572331863.db2.gz XIHUFODBYJRAJK-SSDOTTSWSA-N 0 0 175.228 0.749 10 0 ACAERN CC(=O)[C@H](N)c1ccc(CCO)cc1 238201970 572331882 /nfs/dbraw/zinc/33/18/82/572331882.db2.gz WULGKEHNUDKELG-NSHDSACASA-N 0 0 193.246 0.810 10 0 ACAERN CCC(F)(F)C[C@@H]([NH3+])[C@@H](O)C(=O)[O-] 238201948 572331899 /nfs/dbraw/zinc/33/18/99/572331899.db2.gz CLMMVISZGIWGKX-RFZPGFLSSA-N 0 0 197.181 0.195 10 0 ACAERN CC(C)CNC(=O)O[C@@H](C)CO 205809579 572331965 /nfs/dbraw/zinc/33/19/65/572331965.db2.gz XIHUFODBYJRAJK-ZETCQYMHSA-N 0 0 175.228 0.749 10 0 ACAERN CCOCCC[C@@H](N)C(=O)OC 83551418 572332108 /nfs/dbraw/zinc/33/21/08/572332108.db2.gz CXYCMTSKTGONRK-SSDOTTSWSA-N 0 0 175.228 0.303 10 0 ACAERN CCOCCc1cnc(CNC)o1 83555229 572332126 /nfs/dbraw/zinc/33/21/26/572332126.db2.gz TUHRIBZVVCHJFB-UHFFFAOYSA-N 0 0 184.239 0.973 10 0 ACAERN COc1nc(N)n(CCC(C)C)n1 86879720 572332233 /nfs/dbraw/zinc/33/22/33/572332233.db2.gz ICZQPKFEQOLNRJ-UHFFFAOYSA-N 0 0 184.243 0.915 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])Cc1ccccn1 77295197 572333170 /nfs/dbraw/zinc/33/31/70/572333170.db2.gz RKKLKAASFFLUNI-SNVBAGLBSA-N 0 0 194.234 0.816 10 0 ACAERN CCOC(=O)Cc1cc(=O)on1C 196406171 572332311 /nfs/dbraw/zinc/33/23/11/572332311.db2.gz TXCILTJVUICVBZ-UHFFFAOYSA-N 0 0 185.179 0.084 10 0 ACAERN O=c1[nH]c2ccccc2s/c1=N/O 238623469 572332462 /nfs/dbraw/zinc/33/24/62/572332462.db2.gz BGUHUJWIEGSEPN-CSKARUKUSA-N 0 0 194.215 0.880 10 0 ACAERN CC[C@H](C)[C@@H]([NH3+])[P@@H](=O)[O-] 60000827 572332515 /nfs/dbraw/zinc/33/25/15/572332515.db2.gz YBWDNSWTWQJVHR-WHFBIAKZSA-N 0 0 151.146 0.784 10 0 ACAERN CCOCCC[C@H](N)C(=O)OC 83551416 572332530 /nfs/dbraw/zinc/33/25/30/572332530.db2.gz CXYCMTSKTGONRK-ZETCQYMHSA-N 0 0 175.228 0.303 10 0 ACAERN CC(CO)(CO)[C@H](O)c1ccccc1 238203408 572332554 /nfs/dbraw/zinc/33/25/54/572332554.db2.gz UVKQNDUWPVDOBI-SNVBAGLBSA-N 0 0 196.246 0.711 10 0 ACAERN CCOCCC[C@H]1CCC(=O)NC1=O 83553341 572332637 /nfs/dbraw/zinc/33/26/37/572332637.db2.gz PZUHCDWDINVNSO-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])Cc1cccnc1 77295202 572332640 /nfs/dbraw/zinc/33/26/40/572332640.db2.gz NGVPKSSNRXJYLP-SNVBAGLBSA-N 0 0 194.234 0.816 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])Cc1ccncc1 77295208 572332657 /nfs/dbraw/zinc/33/26/57/572332657.db2.gz XKOVFMKTIYLPJK-JTQLQIEISA-N 0 0 194.234 0.816 10 0 ACAERN C[C@@H]1CC[C@@H]1C(N)=O 60023267 572332684 /nfs/dbraw/zinc/33/26/84/572332684.db2.gz YKYYYYHNJRINBJ-UHNVWZDZSA-N 0 0 113.160 0.518 10 0 ACAERN CC1(C)CC(=O)O[C@H](N)CS1 60051018 572332796 /nfs/dbraw/zinc/33/27/96/572332796.db2.gz SJVUNXXQJJATJS-YFKPBYRVSA-N 0 0 175.253 0.730 10 0 ACAERN OC/C=C/CO[C@@H]1CCCC[C@@H]1O 238632140 572332841 /nfs/dbraw/zinc/33/28/41/572332841.db2.gz JMYPNXYUVIXYCM-FCVPOFOPSA-N 0 0 186.251 0.855 10 0 ACAERN CN(C)C(=O)c1n[nH]c(C(C)(C)C)n1 60011079 572332845 /nfs/dbraw/zinc/33/28/45/572332845.db2.gz HSDMRFTULQTJHM-UHFFFAOYSA-N 0 0 196.254 0.804 10 0 ACAERN CCC(F)(F)C[C@H]([NH3+])[C@@H](O)C(=O)[O-] 238202005 572332980 /nfs/dbraw/zinc/33/29/80/572332980.db2.gz CLMMVISZGIWGKX-CRCLSJGQSA-N 0 0 197.181 0.195 10 0 ACAERN CNCc1ncc(CCOC)o1 83555188 572333193 /nfs/dbraw/zinc/33/31/93/572333193.db2.gz PWDCAUZKWZNHAE-UHFFFAOYSA-N 0 0 170.212 0.583 10 0 ACAERN CCCc1[nH][nH]c(=O)c1CCO 238202874 572332963 /nfs/dbraw/zinc/33/29/63/572332963.db2.gz JOJDOIFATDHCEU-LURJTMIESA-N 0 0 170.212 0.271 10 0 ACAERN COC1CCC(OCCO)CC1 205779831 572332709 /nfs/dbraw/zinc/33/27/09/572332709.db2.gz KIIKUTHOSDPNSW-UHFFFAOYSA-N 0 0 174.240 0.953 10 0 ACAERN CCC(=O)C[C@H](O)[C@H](C)OC(C)=O 238202462 572332726 /nfs/dbraw/zinc/33/27/26/572332726.db2.gz ZEBDDGNHPUDWND-RCOVLWMOSA-N 0 0 188.223 0.668 10 0 ACAERN Nc1ccnc(C[C@@H]([NH3+])CC(=O)[O-])c1 238635618 572333005 /nfs/dbraw/zinc/33/30/05/572333005.db2.gz PVWQSPONJSOENS-SSDOTTSWSA-N 0 0 195.222 0.008 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])Cc1ccncc1 77295206 572333014 /nfs/dbraw/zinc/33/30/14/572333014.db2.gz XKOVFMKTIYLPJK-SNVBAGLBSA-N 0 0 194.234 0.816 10 0 ACAERN CCNCc1ncc(COC)o1 83555312 572333204 /nfs/dbraw/zinc/33/32/04/572333204.db2.gz DOEWWIQCPQUKHT-UHFFFAOYSA-N 0 0 170.212 0.931 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])Cc1cccnc1 77295205 572333532 /nfs/dbraw/zinc/33/35/32/572333532.db2.gz NGVPKSSNRXJYLP-JTQLQIEISA-N 0 0 194.234 0.816 10 0 ACAERN O=C1NC(=O)C23C=CC=CC12C=CC=C3 238635466 572333480 /nfs/dbraw/zinc/33/34/80/572333480.db2.gz WXIBNVWPLPGBKH-UHFFFAOYSA-N 0 0 199.209 0.868 10 0 ACAERN CCOCCC[NH+]1CC(C(=O)[O-])C1 83552385 572333574 /nfs/dbraw/zinc/33/35/74/572333574.db2.gz IVYRGRXWAZOHFR-UHFFFAOYSA-N 0 0 187.239 0.429 10 0 ACAERN CCOCCC[C@@H]1CCC(=O)NC1=O 83553340 572333600 /nfs/dbraw/zinc/33/36/00/572333600.db2.gz PZUHCDWDINVNSO-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN CCOCCc1cnc(CN)o1 83554493 572333614 /nfs/dbraw/zinc/33/36/14/572333614.db2.gz OGLNJRVFOUVEGM-UHFFFAOYSA-N 0 0 170.212 0.712 10 0 ACAERN CONCC1(CC(=O)OC)CC1 307979261 572333629 /nfs/dbraw/zinc/33/36/29/572333629.db2.gz NTBIADKTFBYVHC-UHFFFAOYSA-N 0 0 173.212 0.481 10 0 ACAERN COC(=O)/C=C/Sc1nc[nH]n1 86896618 572333639 /nfs/dbraw/zinc/33/36/39/572333639.db2.gz ZVUAYNMUMWCLIB-NSCUHMNNSA-N 0 0 185.208 0.584 10 0 ACAERN CCOCCCN1CC(O)C1 83552976 572333677 /nfs/dbraw/zinc/33/36/77/572333677.db2.gz YGGMJYOZQWNZAX-UHFFFAOYSA-N 0 0 159.229 0.090 10 0 ACAERN CCOC(=O)[C@@H](F)n1ccnc1 86895674 572333774 /nfs/dbraw/zinc/33/37/74/572333774.db2.gz ICSDJQYFLQDZGB-LURJTMIESA-N 0 0 172.159 0.914 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])Cc1ccccn1 77295199 572333900 /nfs/dbraw/zinc/33/39/00/572333900.db2.gz RKKLKAASFFLUNI-JTQLQIEISA-N 0 0 194.234 0.816 10 0 ACAERN C[C@@H]([NH2+][Si](C)(C)C)C(=O)[O-] 196740356 572333960 /nfs/dbraw/zinc/33/39/60/572333960.db2.gz RRAJBPRNPLBANW-RXMQYKEDSA-N 0 0 161.277 0.884 10 0 ACAERN C[C@H]1CO[C@@H](CCOC[C@@H](C)O)O1 196501944 572333983 /nfs/dbraw/zinc/33/39/83/572333983.db2.gz ISXSLRJOKOCGQZ-HRDYMLBCSA-N 0 0 190.239 0.535 10 0 ACAERN CC(=O)Nc1nonc1N=O 196741835 572334024 /nfs/dbraw/zinc/33/40/24/572334024.db2.gz ZDZJADOVYMHLJW-UHFFFAOYSA-N 0 0 156.101 0.426 10 0 ACAERN COC(=O)/C=C/SCCCO 86897210 572334033 /nfs/dbraw/zinc/33/40/33/572334033.db2.gz FABKDQPQFNLAGG-ZZXKWVIFSA-N 0 0 176.237 0.789 10 0 ACAERN CCCC[S@@](=O)/C=C\C(N)=O 205893138 572334046 /nfs/dbraw/zinc/33/40/46/572334046.db2.gz BSBFMQPOYURCDJ-VLWUPBBWSA-N 0 0 175.253 0.534 10 0 ACAERN CCC(NC(C)=O)(C(C)=O)C(C)=O 238205402 572334065 /nfs/dbraw/zinc/33/40/65/572334065.db2.gz TYLPSDPHPUEHEG-UHFFFAOYSA-N 0 0 185.223 0.449 10 0 ACAERN C[C@H](C[NH3+])CS/C=C/C(=O)[O-] 86897254 572334075 /nfs/dbraw/zinc/33/40/75/572334075.db2.gz QHDBIRFARAGQNW-YRFDSLTASA-N 0 0 175.253 0.913 10 0 ACAERN C[Si](C)(C)[C@H](O)CO 196740529 572334105 /nfs/dbraw/zinc/33/41/05/572334105.db2.gz ORQWVSNPHMCONN-YFKPBYRVSA-N 0 0 134.251 0.217 10 0 ACAERN O=c1scc([C@@H](O)CO)s1 196743475 572334109 /nfs/dbraw/zinc/33/41/09/572334109.db2.gz SBVZUNBRBCBMFN-VKHMYHEASA-N 0 0 178.234 0.196 10 0 ACAERN CC(=O)OC[C@@](F)(CO)C(C)C 238205565 572334167 /nfs/dbraw/zinc/33/41/67/572334167.db2.gz BKPUGGMTIAYICP-QMMMGPOBSA-N 0 0 178.203 0.906 10 0 ACAERN C[Si](C)(C)[C@@H](O)CO 196740540 572334190 /nfs/dbraw/zinc/33/41/90/572334190.db2.gz ORQWVSNPHMCONN-RXMQYKEDSA-N 0 0 134.251 0.217 10 0 ACAERN C[C@H]([NH2+][Si](C)(C)C)C(=O)[O-] 196740345 572334192 /nfs/dbraw/zinc/33/41/92/572334192.db2.gz RRAJBPRNPLBANW-YFKPBYRVSA-N 0 0 161.277 0.884 10 0 ACAERN O=C1NC[C@H]2[C@@H](O1)[C@@H]1C=C[C@H]2C1 196743727 572334258 /nfs/dbraw/zinc/33/42/58/572334258.db2.gz VMKTUKMWNGILIA-OSMVPFSASA-N 0 0 165.192 0.917 10 0 ACAERN O=C1CCC(=O)N1CC/C=C/CO 238631286 572334296 /nfs/dbraw/zinc/33/42/96/572334296.db2.gz FQLXDCZQNXXLDQ-HNQUOIGGSA-N 0 0 183.207 0.074 10 0 ACAERN O=S1(=O)CCN1Cc1ccccc1 196741436 572334319 /nfs/dbraw/zinc/33/43/19/572334319.db2.gz FOVJXSIGMAFGRS-UHFFFAOYSA-N 0 0 197.259 0.832 10 0 ACAERN CCc1cnc(CNCCOC)o1 83555982 572334320 /nfs/dbraw/zinc/33/43/20/572334320.db2.gz ZEINZJUDUBNUER-UHFFFAOYSA-N 0 0 184.239 0.973 10 0 ACAERN COCCCC(=O)[C@H](C)O 234674284 572334447 /nfs/dbraw/zinc/33/44/47/572334447.db2.gz VAXOOKDHZNHWRE-LURJTMIESA-N 0 0 146.186 0.363 10 0 ACAERN O=c1scc([C@H](O)CO)s1 196743465 572334455 /nfs/dbraw/zinc/33/44/55/572334455.db2.gz SBVZUNBRBCBMFN-GSVOUGTGSA-N 0 0 178.234 0.196 10 0 ACAERN CN(CC(N)=O)c1cc(F)ccc1N 52120160 572334464 /nfs/dbraw/zinc/33/44/64/572334464.db2.gz IGOPACJSWVDEEV-UHFFFAOYSA-N 0 0 197.213 0.329 10 0 ACAERN COC(=O)/C=C/Sc1nncn1C 86896604 572334484 /nfs/dbraw/zinc/33/44/84/572334484.db2.gz NRGQDAIURQNXHG-ONEGZZNKSA-N 0 0 199.235 0.594 10 0 ACAERN CCCC1OCC(OC(N)=O)CO1 238205310 572334576 /nfs/dbraw/zinc/33/45/76/572334576.db2.gz HNHAYVJXTLAVED-UHFFFAOYSA-N 0 0 189.211 0.623 10 0 ACAERN COC(=O)/C=C/SCC(=O)OC 86896790 572334618 /nfs/dbraw/zinc/33/46/18/572334618.db2.gz BPXMYQKIUOFTDB-ONEGZZNKSA-N 0 0 190.220 0.579 10 0 ACAERN CCOC(=O)N[C@@H]1CCOC(=O)C1 196741895 572334625 /nfs/dbraw/zinc/33/46/25/572334625.db2.gz GGXRUHZDWKERPJ-ZCFIWIBFSA-N 0 0 187.195 0.438 10 0 ACAERN [NH3+][C@H](CC1=CC=C(CO)C1)C(=O)[O-] 238630336 572334632 /nfs/dbraw/zinc/33/46/32/572334632.db2.gz DTJSEGITHSFSKG-MRVPVSSYSA-N 0 0 183.207 0.037 10 0 ACAERN COC1CC2(C1)C[C@H](O)CCO2 234678799 572334765 /nfs/dbraw/zinc/33/47/65/572334765.db2.gz QAWAKRFRHBDLKT-AFPNSQJFSA-N 0 0 172.224 0.705 10 0 ACAERN CCOC(=O)N[C@H]1CCOC(=O)C1 196741905 572334965 /nfs/dbraw/zinc/33/49/65/572334965.db2.gz GGXRUHZDWKERPJ-LURJTMIESA-N 0 0 187.195 0.438 10 0 ACAERN COC1CC(NC(=O)n2ccnc2)C1 234674442 572334977 /nfs/dbraw/zinc/33/49/77/572334977.db2.gz YFNGTSAVOWBVJY-UHFFFAOYSA-N 0 0 195.222 0.618 10 0 ACAERN COCc1nc(C[S@@](C)=O)no1 349604599 572335032 /nfs/dbraw/zinc/33/50/32/572335032.db2.gz SCOXFLICOHRCDQ-GFCCVEGCSA-N 0 0 190.224 0.095 10 0 ACAERN COCCCC(=O)[C@@H](C)O 234673554 572335062 /nfs/dbraw/zinc/33/50/62/572335062.db2.gz VAXOOKDHZNHWRE-ZCFIWIBFSA-N 0 0 146.186 0.363 10 0 ACAERN OC/C=C/CO[C@@H]1CCCC[C@H]1O 238632170 572335123 /nfs/dbraw/zinc/33/51/23/572335123.db2.gz JMYPNXYUVIXYCM-HIHHVFROSA-N 0 0 186.251 0.855 10 0 ACAERN [O-][n+]1cccc2cccc(CO)c21 196463058 572335289 /nfs/dbraw/zinc/33/52/89/572335289.db2.gz RDFCPEDVPCGDCN-UHFFFAOYSA-N 0 0 175.187 0.966 10 0 ACAERN CC(C)[C@](O)(CO)CC[C@@H](C)O 238206440 572335494 /nfs/dbraw/zinc/33/54/94/572335494.db2.gz DFIJIEWELRQXSK-RKDXNWHRSA-N 0 0 176.256 0.527 10 0 ACAERN CO[C@H]1CCN(c2cccc(N)[nH+]2)C1 234987800 572335550 /nfs/dbraw/zinc/33/55/50/572335550.db2.gz XESQJHXVCCGCEO-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN C[C@H]1C[C@H]([NH2+]CCC(=O)[O-])CS1 86934747 572338607 /nfs/dbraw/zinc/33/86/07/572338607.db2.gz KXJHOPLARMWXGF-BQBZGAKWSA-N 0 0 189.280 0.945 10 0 ACAERN NCC(=O)OCCc1ccc(F)cc1 77296193 572335611 /nfs/dbraw/zinc/33/56/11/572335611.db2.gz FIOVBABKSCVHFB-UHFFFAOYSA-N 0 0 197.209 0.870 10 0 ACAERN CCC(O)(CC)[C@H](O)C(C)(C)O 238207666 572335615 /nfs/dbraw/zinc/33/56/15/572335615.db2.gz HNFJHBPKOTVGAC-SSDOTTSWSA-N 0 0 176.256 0.669 10 0 ACAERN Cn1cccc1[C@H]([NH2+]C1CC1)C(=O)[O-] 77295329 572335662 /nfs/dbraw/zinc/33/56/62/572335662.db2.gz RVSWJPJMTPZZNB-VIFPVBQESA-N 0 0 194.234 0.903 10 0 ACAERN C=CNC(=O)CCC(=O)NC(C)C 238206629 572335670 /nfs/dbraw/zinc/33/56/70/572335670.db2.gz RNECIYVZFJZBPI-UHFFFAOYSA-N 0 0 184.239 0.551 10 0 ACAERN C[C@@H]1C[C@@H](O)CS1 60159410 572335675 /nfs/dbraw/zinc/33/56/75/572335675.db2.gz NZSYOEXEZHJNTE-RFZPGFLSSA-N 0 0 118.201 0.873 10 0 ACAERN CCOC(=O)N[C@@H](CO)C1CC1 307982118 572335686 /nfs/dbraw/zinc/33/56/86/572335686.db2.gz PJTVQTVNSUYJLH-ZETCQYMHSA-N 0 0 173.212 0.503 10 0 ACAERN C[C@H](N)C(=O)OCCc1ccccn1 77295277 572335697 /nfs/dbraw/zinc/33/56/97/572335697.db2.gz BIJIYBVABHESGB-QMMMGPOBSA-N 0 0 194.234 0.515 10 0 ACAERN CCCN(OCCO)C(=O)OCC 238207600 572335765 /nfs/dbraw/zinc/33/57/65/572335765.db2.gz YIQJRQDBDMHQLX-UHFFFAOYSA-N 0 0 191.227 0.779 10 0 ACAERN O=C(CO)Nc1cccs1 196664776 572335781 /nfs/dbraw/zinc/33/57/81/572335781.db2.gz PCUCTAXZQDWGGL-UHFFFAOYSA-N 0 0 157.194 0.679 10 0 ACAERN CNCC(=O)OCc1cc(C)[nH]c1C 77296013 572335828 /nfs/dbraw/zinc/33/58/28/572335828.db2.gz JSBLXMIEIVJUFQ-UHFFFAOYSA-N 0 0 196.250 0.894 10 0 ACAERN CO[C@@H]1CC[C@H](Nc2n[nH]c(N)n2)C1 234987296 572335860 /nfs/dbraw/zinc/33/58/60/572335860.db2.gz KYONNUOFGSNPIZ-NTSWFWBYSA-N 0 0 197.242 0.366 10 0 ACAERN CCNC(=O)COC(=O)CSC 307981294 572335889 /nfs/dbraw/zinc/33/58/89/572335889.db2.gz OVNAVBCYNJBSKJ-UHFFFAOYSA-N 0 0 191.252 0.029 10 0 ACAERN COC[C@]1(C)NN([C@@H]2CC[C@H]2C)C1=O 713846470 572336037 /nfs/dbraw/zinc/33/60/37/572336037.db2.gz IILIIUOKHOJLAW-MRTMQBJTSA-N 0 0 198.266 0.537 10 0 ACAERN C[C@@H](N)C(=O)OCCc1ccccn1 77295280 572336074 /nfs/dbraw/zinc/33/60/74/572336074.db2.gz BIJIYBVABHESGB-MRVPVSSYSA-N 0 0 194.234 0.515 10 0 ACAERN Cc1nc(C[C@@H]2CC[C@H]2O)n(C)n1 689719954 572336087 /nfs/dbraw/zinc/33/60/87/572336087.db2.gz QWVCPKRTVQDSSA-JGVFFNPUSA-N 0 0 181.239 0.437 10 0 ACAERN Cc1cc([C@@H]2[C@@H]([NH3+])CCN2C)no1 107169561 572336091 /nfs/dbraw/zinc/33/60/91/572336091.db2.gz LQNFXTBGJDNTEC-CBAPKCEASA-N 0 0 181.239 0.687 10 0 ACAERN CO[C@@H]1CC[C@H](Nc2nnc(N)o2)C1 234987325 572336103 /nfs/dbraw/zinc/33/61/03/572336103.db2.gz GJSHCZFUAWFJBU-NTSWFWBYSA-N 0 0 198.226 0.631 10 0 ACAERN CCCNS(=O)(=O)[C@H]1CCOC1 307981285 572336879 /nfs/dbraw/zinc/33/68/79/572336879.db2.gz OVHMUNNYDQXDNS-ZETCQYMHSA-N 0 0 193.268 0.105 10 0 ACAERN COC[C@]1(C)NN([C@@H]2CC[C@@H]2C)C1=O 713846477 572336135 /nfs/dbraw/zinc/33/61/35/572336135.db2.gz IILIIUOKHOJLAW-XKSSXDPKSA-N 0 0 198.266 0.537 10 0 ACAERN COC[C@]1(C)NN([C@H]2CC[C@@H]2C)C1=O 713846472 572336166 /nfs/dbraw/zinc/33/61/66/572336166.db2.gz IILIIUOKHOJLAW-NRPADANISA-N 0 0 198.266 0.537 10 0 ACAERN C[C@H](C[NH2+]C1CCC1)C(=O)[O-] 52210069 572336883 /nfs/dbraw/zinc/33/68/83/572336883.db2.gz GHYDHZCCHBSJRS-ZCFIWIBFSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1C[C@H]([NH2+]CCC(=O)[O-])CS1 86934746 572336299 /nfs/dbraw/zinc/33/62/99/572336299.db2.gz KXJHOPLARMWXGF-RQJHMYQMSA-N 0 0 189.280 0.945 10 0 ACAERN Cc1cc(CCOC(=O)CN)c(C)[nH]1 77296018 572336914 /nfs/dbraw/zinc/33/69/14/572336914.db2.gz ZJQXDQFZAVAVSE-UHFFFAOYSA-N 0 0 196.250 0.676 10 0 ACAERN O=C1CC=CNC1 60141105 572336311 /nfs/dbraw/zinc/33/63/11/572336311.db2.gz XSEHBPXXAIDEFE-UHFFFAOYSA-N 0 0 97.117 0.545 10 0 ACAERN CO[C@@H]1CC[C@H](N2C(=O)C=CC2=O)C1 234988193 572336915 /nfs/dbraw/zinc/33/69/15/572336915.db2.gz RNEVOPWLOCPLRS-JGVFFNPUSA-N 0 0 195.218 0.479 10 0 ACAERN NCC(=O)OCCc1ccccc1F 77296192 572336339 /nfs/dbraw/zinc/33/63/39/572336339.db2.gz WXYASZNVXPEIMM-UHFFFAOYSA-N 0 0 197.209 0.870 10 0 ACAERN COC[C@]1(C)NN([C@H]2CC[C@H]2C)C1=O 713846475 572336395 /nfs/dbraw/zinc/33/63/95/572336395.db2.gz IILIIUOKHOJLAW-WEDXCCLWSA-N 0 0 198.266 0.537 10 0 ACAERN COC[C@]1(C)NN([C@H]2CC2(C)C)C1=O 713845703 572336492 /nfs/dbraw/zinc/33/64/92/572336492.db2.gz GBTCCRBONWGFCW-XVKPBYJWSA-N 0 0 198.266 0.537 10 0 ACAERN CCC(=O)N1C(=O)C=CC1OC(C)=O 238206354 572336504 /nfs/dbraw/zinc/33/65/04/572336504.db2.gz JSMQVSJPDWWXNZ-VIFPVBQESA-N 0 0 197.190 0.211 10 0 ACAERN COC[C@@]1(C)NN([C@H]2CC2(C)C)C1=O 713845694 572336517 /nfs/dbraw/zinc/33/65/17/572336517.db2.gz GBTCCRBONWGFCW-OIBJUYFYSA-N 0 0 198.266 0.537 10 0 ACAERN COC[C@]1(C)NN([C@@H]2CC2(C)C)C1=O 713845700 572336566 /nfs/dbraw/zinc/33/65/66/572336566.db2.gz GBTCCRBONWGFCW-XCBNKYQSSA-N 0 0 198.266 0.537 10 0 ACAERN CCOC(=O)N[C@H](CO)C1CC1 307982116 572336568 /nfs/dbraw/zinc/33/65/68/572336568.db2.gz PJTVQTVNSUYJLH-SSDOTTSWSA-N 0 0 173.212 0.503 10 0 ACAERN CCC(O)(CC)C[C@H](O)CO 238206698 572336570 /nfs/dbraw/zinc/33/65/70/572336570.db2.gz QDJDSJSJOAYAKP-ZETCQYMHSA-N 0 0 162.229 0.281 10 0 ACAERN COCCNC(=O)c1cncc(N)c1 77295724 572336592 /nfs/dbraw/zinc/33/65/92/572336592.db2.gz PSHVOABTNYCTQV-UHFFFAOYSA-N 0 0 195.222 0.040 10 0 ACAERN C[C@@H](N)C(=O)OCCc1ccncc1 77295287 572336603 /nfs/dbraw/zinc/33/66/03/572336603.db2.gz BJFQPQUWDRRKKW-MRVPVSSYSA-N 0 0 194.234 0.515 10 0 ACAERN CCC(O)(CC)C[C@@H](O)CO 238206628 572336604 /nfs/dbraw/zinc/33/66/04/572336604.db2.gz QDJDSJSJOAYAKP-SSDOTTSWSA-N 0 0 162.229 0.281 10 0 ACAERN CCC(=O)NC(C)(C)NC(=O)CC 238208648 572336654 /nfs/dbraw/zinc/33/66/54/572336654.db2.gz HWHRGFKODCCUDB-UHFFFAOYSA-N 0 0 186.255 0.775 10 0 ACAERN Cc1nc(C[C@@H]2CC[C@@H]2O)n(C)n1 689719958 572336659 /nfs/dbraw/zinc/33/66/59/572336659.db2.gz QWVCPKRTVQDSSA-YUMQZZPRSA-N 0 0 181.239 0.437 10 0 ACAERN NCC(=O)OCCc1cccc(F)c1 77296194 572336665 /nfs/dbraw/zinc/33/66/65/572336665.db2.gz SNASEYWMEBRNFB-UHFFFAOYSA-N 0 0 197.209 0.870 10 0 ACAERN CCCNS(=O)(=O)[C@@H]1CCOC1 307981282 572336784 /nfs/dbraw/zinc/33/67/84/572336784.db2.gz OVHMUNNYDQXDNS-SSDOTTSWSA-N 0 0 193.268 0.105 10 0 ACAERN C[C@H](N)C(=O)OCCc1cccnc1 77295281 572336807 /nfs/dbraw/zinc/33/68/07/572336807.db2.gz UCRWGJNQYGGVBP-QMMMGPOBSA-N 0 0 194.234 0.515 10 0 ACAERN OCCc1cn(Cc2ccco2)nn1 52223332 572336812 /nfs/dbraw/zinc/33/68/12/572336812.db2.gz QDNPLPPGDYGRRW-UHFFFAOYSA-N 0 0 193.206 0.454 10 0 ACAERN CO[C@H]1CCN(c2ccc(N)nn2)C1 234984626 572336889 /nfs/dbraw/zinc/33/68/89/572336889.db2.gz GYGVPGRYIVPBON-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN CCC(O)(CC)[C@@H](O)C(C)(C)O 238207117 572337359 /nfs/dbraw/zinc/33/73/59/572337359.db2.gz HNFJHBPKOTVGAC-ZETCQYMHSA-N 0 0 176.256 0.669 10 0 ACAERN Cc1nn2c(N)ccnc2c1N 60141347 572336942 /nfs/dbraw/zinc/33/69/42/572336942.db2.gz MWXUGXZKBKIMKB-UHFFFAOYSA-N 0 0 163.184 0.202 10 0 ACAERN COC(=O)c1ccnn1CC(C)=O 107170219 572336996 /nfs/dbraw/zinc/33/69/96/572336996.db2.gz DACLPPHWTJNDRX-UHFFFAOYSA-N 0 0 182.179 0.259 10 0 ACAERN C[C@@H](N)C(=O)OCCc1cccn1C 77296020 572337023 /nfs/dbraw/zinc/33/70/23/572337023.db2.gz IQWORFBCIQDAMI-MRVPVSSYSA-N 0 0 196.250 0.458 10 0 ACAERN COCC(=O)N[C@@H]1CC[C@@H]1COC 393488471 572337103 /nfs/dbraw/zinc/33/71/03/572337103.db2.gz RPAPMSFHTGOQOT-HTQZYQBOSA-N 0 0 187.239 0.174 10 0 ACAERN CCC(O)(CC)[C@H]([NH3+])CCC(=O)[O-] 238207607 572337107 /nfs/dbraw/zinc/33/71/07/572337107.db2.gz PTYMOBZUQXHPBP-SSDOTTSWSA-N 0 0 189.255 0.730 10 0 ACAERN C[C@@H](N)C(=O)OCCc1cccnc1 77295283 572337109 /nfs/dbraw/zinc/33/71/09/572337109.db2.gz UCRWGJNQYGGVBP-MRVPVSSYSA-N 0 0 194.234 0.515 10 0 ACAERN CCCCCC[C@@H](NO)C(N)=O 238208717 572337134 /nfs/dbraw/zinc/33/71/34/572337134.db2.gz ICGNUQNCJXCNAG-SSDOTTSWSA-N 0 0 174.244 0.790 10 0 ACAERN COC(=O)[C@H](NO)c1ccccc1 196672858 572337238 /nfs/dbraw/zinc/33/72/38/572337238.db2.gz OUZXBEXZNBFNDM-MRVPVSSYSA-N 0 0 181.191 0.880 10 0 ACAERN CC#CCC[NH2+][C@H](CC)C(=O)[O-] 125503731 572337284 /nfs/dbraw/zinc/33/72/84/572337284.db2.gz PWLWWKHEWLNJNB-MRVPVSSYSA-N 0 0 169.224 0.853 10 0 ACAERN COC(=O)[C@H](C)N[C@@H]1C[C@H]1C 52276932 572337326 /nfs/dbraw/zinc/33/73/26/572337326.db2.gz CGLNFISCGNVJIQ-DSYKOEDSSA-N 0 0 157.213 0.546 10 0 ACAERN OCc1cn(Cc2cccnc2)nn1 52221663 572337405 /nfs/dbraw/zinc/33/74/05/572337405.db2.gz IMNPBWKYJHGCQN-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN COC(=O)N(CCCO)C1CC1 307981292 572337410 /nfs/dbraw/zinc/33/74/10/572337410.db2.gz OVMCZBOUNMTUJX-UHFFFAOYSA-N 0 0 173.212 0.600 10 0 ACAERN CC(=O)[C@H](O)CC(=O)C(C)(C)C 238206582 572337420 /nfs/dbraw/zinc/33/74/20/572337420.db2.gz QBKBPCFTHZNCMJ-SSDOTTSWSA-N 0 0 172.224 0.942 10 0 ACAERN OC[C@@H](O)[C@@H](CO)Cc1ccccc1 196559092 572337477 /nfs/dbraw/zinc/33/74/77/572337477.db2.gz CAUOBMYAGJXTNH-GHMZBOCLSA-N 0 0 196.246 0.191 10 0 ACAERN COC[C@@]1(C)NN([C@@H]2CC2(C)C)C1=O 713845682 572337530 /nfs/dbraw/zinc/33/75/30/572337530.db2.gz GBTCCRBONWGFCW-GMSGAONNSA-N 0 0 198.266 0.537 10 0 ACAERN C[C@H](N)C(=O)OCCc1cccn1C 77296019 572337566 /nfs/dbraw/zinc/33/75/66/572337566.db2.gz IQWORFBCIQDAMI-QMMMGPOBSA-N 0 0 196.250 0.458 10 0 ACAERN COC[C@]1(C)NN(C2CCCC2)C1=O 713847302 572337570 /nfs/dbraw/zinc/33/75/70/572337570.db2.gz VOBJKDFEYAWOCG-JTQLQIEISA-N 0 0 198.266 0.681 10 0 ACAERN CONCc1noc(C(C)C)n1 307982098 572337634 /nfs/dbraw/zinc/33/76/34/572337634.db2.gz 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/nfs/dbraw/zinc/33/78/80/572337880.db2.gz ISUUUTAJQUCLAE-UHFFFAOYSA-N 0 0 194.234 0.972 10 0 ACAERN Cc1nn(C)cc1[C@@H](C)[NH2+]CC(=O)[O-] 83569434 572337887 /nfs/dbraw/zinc/33/78/87/572337887.db2.gz NOAORNIWENCAOV-ZCFIWIBFSA-N 0 0 197.238 0.464 10 0 ACAERN OCc1cn(Cc2ccco2)nn1 52221889 572337902 /nfs/dbraw/zinc/33/79/02/572337902.db2.gz YDLHBWXKYUKVOP-UHFFFAOYSA-N 0 0 179.179 0.412 10 0 ACAERN Nc1c[nH]c(C(=O)NCCCCO)c1 236322920 572337960 /nfs/dbraw/zinc/33/79/60/572337960.db2.gz ZFKAMJJFHKUHDN-UHFFFAOYSA-N 0 0 197.238 0.099 10 0 ACAERN Cc1cc(COC(=O)CN)c(C)n1C 77296010 572338018 /nfs/dbraw/zinc/33/80/18/572338018.db2.gz BGPICTQTIYOIRO-UHFFFAOYSA-N 0 0 196.250 0.644 10 0 ACAERN CCC(O)(CC)[C@@H]([NH3+])CCC(=O)[O-] 238207041 572338039 /nfs/dbraw/zinc/33/80/39/572338039.db2.gz PTYMOBZUQXHPBP-ZETCQYMHSA-N 0 0 189.255 0.730 10 0 ACAERN CC[C@@H]1C(=O)N(C)C(=O)N1C 60160526 572338054 /nfs/dbraw/zinc/33/80/54/572338054.db2.gz BHUFWOUDXYWHBP-RXMQYKEDSA-N 0 0 156.185 0.289 10 0 ACAERN 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/nfs/dbraw/zinc/34/07/47/572340747.db2.gz RZPMPMNFDNBXJU-YUMQZZPRSA-N 0 0 152.193 0.614 10 0 ACAERN COC(=O)CNCC[C@H]1CCOC1 234533928 572340815 /nfs/dbraw/zinc/34/08/15/572340815.db2.gz PQALNJDNGVWYTR-QMMMGPOBSA-N 0 0 187.239 0.176 10 0 ACAERN C[C@H](C[NH2+][C@H]1C[C@H]1C)C(=O)[O-] 52278766 572340863 /nfs/dbraw/zinc/34/08/63/572340863.db2.gz WYEDWKIWCBUWPZ-QYNIQEEDSA-N 0 0 157.213 0.705 10 0 ACAERN CC(C)[C@H](O)CCN1CCOCC1 238212063 572340865 /nfs/dbraw/zinc/34/08/65/572340865.db2.gz GPTQYNWJZXAKFP-SNVBAGLBSA-N 0 0 187.283 0.726 10 0 ACAERN OC[C@@H]1Oc2ccccc2O[C@H]1CO 39383407 572340933 /nfs/dbraw/zinc/34/09/33/572340933.db2.gz GRBYLOJVOBHIMI-UWVGGRQHSA-N 0 0 196.202 0.180 10 0 ACAERN COC(=O)c1c(OC)cnn1C 234682422 572340948 /nfs/dbraw/zinc/34/09/48/572340948.db2.gz JKKSQQOEXVXNJZ-UHFFFAOYSA-N 0 0 170.168 0.215 10 0 ACAERN COC[C@@H]1N[C@@H](CC(F)F)C1=O 713855054 572340958 /nfs/dbraw/zinc/34/09/58/572340958.db2.gz AMXLGEWDPNUAGK-WHFBIAKZSA-N 0 0 179.166 0.198 10 0 ACAERN 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BHGAZJWASYTVRT-ZETCQYMHSA-N 0 0 170.208 0.975 10 0 ACAERN CC(C)[C@H](O)CC[C@@H](CO)CCO 238212215 572341135 /nfs/dbraw/zinc/34/11/35/572341135.db2.gz LFICEDXWJZKGKR-NXEZZACHSA-N 0 0 190.283 0.774 10 0 ACAERN OCC[C@@H]1CC=C[C@H]1O 196600612 572341154 /nfs/dbraw/zinc/34/11/54/572341154.db2.gz JFKRLRMLBGHFHE-NKWVEPMBSA-N 0 0 128.171 0.306 10 0 ACAERN COCCC1=NC(=O)CN1C 234683092 572341172 /nfs/dbraw/zinc/34/11/72/572341172.db2.gz OMYLTPNAPKFFBM-UHFFFAOYSA-N 0 0 156.185 0.315 10 0 ACAERN CC1=CC(=O)N([C@H]2C[C@H]2C)C1=O 52289953 572341911 /nfs/dbraw/zinc/34/19/11/572341911.db2.gz NKMRKGMBPFJENC-VDTYLAMSSA-N 0 0 165.192 0.710 10 0 ACAERN COC[C@@H]1N[C@H](CC(F)F)C1=O 713855053 572341259 /nfs/dbraw/zinc/34/12/59/572341259.db2.gz AMXLGEWDPNUAGK-UHNVWZDZSA-N 0 0 179.166 0.198 10 0 ACAERN C[C@@]1(O)C(=O)C[C@H]2C=C[C@@H]1C2 196601413 572341260 /nfs/dbraw/zinc/34/12/60/572341260.db2.gz CDXLWYARKVFESV-OOZYFLPDSA-N 0 0 152.193 0.903 10 0 ACAERN COC[C@@]1(C)NN(CCCF)C1=O 713855095 572341287 /nfs/dbraw/zinc/34/12/87/572341287.db2.gz BMXZYGIQYHEAIP-MRVPVSSYSA-N 0 0 190.218 0.098 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+]CCC(=O)[O-] 52278637 572341311 /nfs/dbraw/zinc/34/13/11/572341311.db2.gz UHGMXWYUSSNPSQ-RITPCOANSA-N 0 0 143.186 0.459 10 0 ACAERN COC[C@H]1N[C@H](CC(F)F)C1=O 713855051 572341428 /nfs/dbraw/zinc/34/14/28/572341428.db2.gz AMXLGEWDPNUAGK-RFZPGFLSSA-N 0 0 179.166 0.198 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)N[C@H]1C[C@@H]1C 52298195 572341490 /nfs/dbraw/zinc/34/14/90/572341490.db2.gz OCZADZRKZZCWGO-NJGYIYPDSA-N 0 0 194.238 0.439 10 0 ACAERN COC[C@]1(C)NN(CCCF)C1=O 713855097 572341498 /nfs/dbraw/zinc/34/14/98/572341498.db2.gz BMXZYGIQYHEAIP-QMMMGPOBSA-N 0 0 190.218 0.098 10 0 ACAERN C[C@H]1C[C@@H]1[NH2+]CCC(=O)[O-] 52278639 572341626 /nfs/dbraw/zinc/34/16/26/572341626.db2.gz UHGMXWYUSSNPSQ-WDSKDSINSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ccnc(N)c1 52303515 572341643 /nfs/dbraw/zinc/34/16/43/572341643.db2.gz RYRNHYFHLCCOMO-POYBYMJQSA-N 0 0 191.234 0.802 10 0 ACAERN CCC[C@H](O)[C@@H](C)[C@H](O)CCO 307983064 572341645 /nfs/dbraw/zinc/34/16/45/572341645.db2.gz QGFOTJJGNCRXPA-HRDYMLBCSA-N 0 0 176.256 0.527 10 0 ACAERN CC(C)[C@H](O)CC[C@](C)(O)CCO 238212459 572341682 /nfs/dbraw/zinc/34/16/82/572341682.db2.gz VGIYYKBGYPJPDE-ZJUUUORDSA-N 0 0 190.283 0.917 10 0 ACAERN CC(C)Cn1nnc([C@@H]2CCC[NH2+]2)n1 214819570 572342922 /nfs/dbraw/zinc/34/29/22/572342922.db2.gz XQIADPKJWQXNKJ-QMMMGPOBSA-N 0 0 195.270 0.754 10 0 ACAERN CCC/C=C/COC(=O)[C@H](O)CO 238214781 572341745 /nfs/dbraw/zinc/34/17/45/572341745.db2.gz JJTHFMIUVAXCQR-WTSVBCDHSA-N 0 0 188.223 0.239 10 0 ACAERN CC(C)[C@H](O)CC[C@@](C)(O)CCO 238212282 572341795 /nfs/dbraw/zinc/34/17/95/572341795.db2.gz VGIYYKBGYPJPDE-NXEZZACHSA-N 0 0 190.283 0.917 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)N[C@@H]1C[C@@H]1C 52298192 572341809 /nfs/dbraw/zinc/34/18/09/572341809.db2.gz OCZADZRKZZCWGO-UJURSFKZSA-N 0 0 194.238 0.439 10 0 ACAERN OCn1nnc(Cc2ccccc2)n1 39390788 572341814 /nfs/dbraw/zinc/34/18/14/572341814.db2.gz KCLCIVNYHZMXJW-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN CCN1C(=O)N=C(N)[C@@]1(CC)COC 87010083 572341816 /nfs/dbraw/zinc/34/18/16/572341816.db2.gz DXOBOAGLNKKZTH-SECBINFHSA-N 0 0 199.254 0.804 10 0 ACAERN CC(C)[C@H](O)[C@@H](C)/C=C/C(N)=O 238214663 572341827 /nfs/dbraw/zinc/34/18/27/572341827.db2.gz WTDZQJYQCKUXMW-OIAKKESJSA-N 0 0 171.240 0.681 10 0 ACAERN Cn1cc(Cn2ccnc2C=O)cn1 60280874 572343178 /nfs/dbraw/zinc/34/31/78/572343178.db2.gz HNJITMIYFDUXLF-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN CC(C)[C@H](O)OC/C=C/CO 238214281 572341950 /nfs/dbraw/zinc/34/19/50/572341950.db2.gz UVKMZQUNRXDHKO-MPJRPATESA-N 0 0 160.213 0.526 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cccnc1N 52303473 572342012 /nfs/dbraw/zinc/34/20/12/572342012.db2.gz XUISPLKOAKQYEX-SVRRBLITSA-N 0 0 191.234 0.802 10 0 ACAERN CCOC(=O)/C=C\[C@H](F)CCO 307990641 572347048 /nfs/dbraw/zinc/34/70/48/572347048.db2.gz WNMKLPQXRNVZSK-AVALRIAPSA-N 0 0 176.187 0.826 10 0 ACAERN OCn1nnnc1Cc1ccccc1 39390785 572342049 /nfs/dbraw/zinc/34/20/49/572342049.db2.gz WEPOTAPRWAGGTM-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ccc(F)nc1 238636931 572342062 /nfs/dbraw/zinc/34/20/62/572342062.db2.gz LCYHHMODAHGHDP-SSDOTTSWSA-N 0 0 198.197 0.565 10 0 ACAERN COC[C@H]1N[C@@H](CC(F)F)C1=O 713855050 572342070 /nfs/dbraw/zinc/34/20/70/572342070.db2.gz AMXLGEWDPNUAGK-CRCLSJGQSA-N 0 0 179.166 0.198 10 0 ACAERN OC[C@@H]1C[C@@H](O)CC1(F)F 60247295 572342118 /nfs/dbraw/zinc/34/21/18/572342118.db2.gz RJBBODHKJZPREQ-CRCLSJGQSA-N 0 0 152.140 0.385 10 0 ACAERN C[C@H]1C[C@@H]1[NH2+]C[C@@H](C)C(=O)[O-] 52278768 572342133 /nfs/dbraw/zinc/34/21/33/572342133.db2.gz WYEDWKIWCBUWPZ-XVMARJQXSA-N 0 0 157.213 0.705 10 0 ACAERN CC(C)[C@H](O)[C@H](C(=O)[O-])[NH+](C)C 238214926 572342165 /nfs/dbraw/zinc/34/21/65/572342165.db2.gz JXDIPYCDLURMJV-RQJHMYQMSA-N 0 0 175.228 0.018 10 0 ACAERN Cc1cc(SCCO)n(C)n1 52310391 572342173 /nfs/dbraw/zinc/34/21/73/572342173.db2.gz DCCZYEFCPSDLPU-UHFFFAOYSA-N 0 0 172.253 0.813 10 0 ACAERN CC[C@@H](CNc1[nH+]ccn1C)C(=O)[O-] 83603449 572342250 /nfs/dbraw/zinc/34/22/50/572342250.db2.gz PMFOHSQUUXIASX-ZETCQYMHSA-N 0 0 197.238 0.943 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cccnc1N 52303482 572342272 /nfs/dbraw/zinc/34/22/72/572342272.db2.gz XUISPLKOAKQYEX-POYBYMJQSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@H]1C[C@H]1[NH2+]CCC(=O)[O-] 52278642 572342280 /nfs/dbraw/zinc/34/22/80/572342280.db2.gz UHGMXWYUSSNPSQ-NTSWFWBYSA-N 0 0 143.186 0.459 10 0 ACAERN COC1(OC)C(=O)C[C@@H]1C1CC1 196610180 572342358 /nfs/dbraw/zinc/34/23/58/572342358.db2.gz BHGAZJWASYTVRT-SSDOTTSWSA-N 0 0 170.208 0.975 10 0 ACAERN CC1=CC(=O)N([C@H]2C[C@@H]2C)C1=O 52289956 572342369 /nfs/dbraw/zinc/34/23/69/572342369.db2.gz NKMRKGMBPFJENC-FSPLSTOPSA-N 0 0 165.192 0.710 10 0 ACAERN Nc1cccc(C[C@@H]([NH3+])CC(=O)[O-])n1 238638460 572344030 /nfs/dbraw/zinc/34/40/30/572344030.db2.gz WQMFTTXHZJSBNH-ZCFIWIBFSA-N 0 0 195.222 0.008 10 0 ACAERN COC(=O)CNCC[C@@H]1CCOC1 234533888 572342531 /nfs/dbraw/zinc/34/25/31/572342531.db2.gz PQALNJDNGVWYTR-MRVPVSSYSA-N 0 0 187.239 0.176 10 0 ACAERN O[C@@H]1CC2(C=CC=C2)C[C@H]1O 196601317 572342535 /nfs/dbraw/zinc/34/25/35/572342535.db2.gz RZPMPMNFDNBXJU-HTQZYQBOSA-N 0 0 152.193 0.614 10 0 ACAERN CCCC[C@H](O)Cc1nncn1C 689720396 572342562 /nfs/dbraw/zinc/34/25/62/572342562.db2.gz IOZAJPZDTQBMET-QMMMGPOBSA-N 0 0 183.255 0.909 10 0 ACAERN Cc1nnc(N(CCO)C2CC2)s1 83584947 572342602 /nfs/dbraw/zinc/34/26/02/572342602.db2.gz JTKADMFFVLISBE-UHFFFAOYSA-N 0 0 199.279 0.808 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cccnc1N 52303476 572342566 /nfs/dbraw/zinc/34/25/66/572342566.db2.gz XUISPLKOAKQYEX-XPUUQOCRSA-N 0 0 191.234 0.802 10 0 ACAERN CN1C(=O)O[C@@H]2CCC[C@H]2C1=O 196625446 572342604 /nfs/dbraw/zinc/34/26/04/572342604.db2.gz BKMBVWFWHAEVCZ-PHDIDXHHSA-N 0 0 169.180 0.764 10 0 ACAERN CC[C@@H]1C(=O)NN[C@@]1(C)[C@H](C)OC 714371555 572342619 /nfs/dbraw/zinc/34/26/19/572342619.db2.gz HFLVXUVOAQBEPO-OOZYFLPDSA-N 0 0 186.255 0.441 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1C[C@H]1C 52298843 572342651 /nfs/dbraw/zinc/34/26/51/572342651.db2.gz JXRFICQHEXTCCF-PHDIDXHHSA-N 0 0 171.196 0.074 10 0 ACAERN COc1ccc(C(=[NH2+])NC2CC2)nn1 235002554 572342693 /nfs/dbraw/zinc/34/26/93/572342693.db2.gz ZYKKNLNCVPVHOL-UHFFFAOYSA-N 0 0 192.222 0.563 10 0 ACAERN CONC(=O)/C=C\c1cncs1 307980249 572342713 /nfs/dbraw/zinc/34/27/13/572342713.db2.gz OKEDFKIYIGAFEB-IHWYPQMZSA-N 0 0 184.220 0.834 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ccc(F)cn1 238636905 572342729 /nfs/dbraw/zinc/34/27/29/572342729.db2.gz BVXOGPOKUDSXRL-SSDOTTSWSA-N 0 0 198.197 0.565 10 0 ACAERN C=CC(=O)N[C@@H](C)CCO 60295361 572342738 /nfs/dbraw/zinc/34/27/38/572342738.db2.gz OKWHKVGYOGXVQY-LURJTMIESA-N 0 0 143.186 0.060 10 0 ACAERN C[C@H](O)CO[C@@H](C)OC[C@@H](C)O 307985696 572350758 /nfs/dbraw/zinc/35/07/58/572350758.db2.gz SLOJWELFYFJDKJ-JIGDXULJSA-N 0 0 178.228 0.127 10 0 ACAERN C=CC(=O)N[C@H](C)CCO 60295366 572342745 /nfs/dbraw/zinc/34/27/45/572342745.db2.gz OKWHKVGYOGXVQY-ZCFIWIBFSA-N 0 0 143.186 0.060 10 0 ACAERN CON(C)[C@H](C)C(=O)NC(C)C 307980766 572342749 /nfs/dbraw/zinc/34/27/49/572342749.db2.gz ONPLTOGRZNLLNR-SSDOTTSWSA-N 0 0 174.244 0.393 10 0 ACAERN Nc1cc(C[C@@H]([NH3+])CC(=O)[O-])ccn1 238638864 572342751 /nfs/dbraw/zinc/34/27/51/572342751.db2.gz PAWMXVNCXOJEFY-SSDOTTSWSA-N 0 0 195.222 0.008 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1cccc(F)n1 238638263 572342756 /nfs/dbraw/zinc/34/27/56/572342756.db2.gz SIDVTCNIXCTXQA-ZCFIWIBFSA-N 0 0 198.197 0.565 10 0 ACAERN COCCCN1N[C@H](CC2CC2)C1=O 713857533 572342757 /nfs/dbraw/zinc/34/27/57/572342757.db2.gz ZRZVBPZFQRZEIP-SECBINFHSA-N 0 0 198.266 0.538 10 0 ACAERN CC[C@H](O)C(=O)N[C@@H]1C[C@H]1CC 307986041 572351730 /nfs/dbraw/zinc/35/17/30/572351730.db2.gz RBNWLAJQZOIZLG-PRJMDXOYSA-N 0 0 171.240 0.672 10 0 ACAERN CC[C@@H]1C(=O)NN[C@]1(C)[C@@H](C)OC 714371559 572342872 /nfs/dbraw/zinc/34/28/72/572342872.db2.gz HFLVXUVOAQBEPO-ZXFLCMHBSA-N 0 0 186.255 0.441 10 0 ACAERN CO[C@H]1CCN(c2ncc(N)cn2)C1 235000082 572342894 /nfs/dbraw/zinc/34/28/94/572342894.db2.gz BREXRWFTCNVCTK-QMMMGPOBSA-N 0 0 194.238 0.284 10 0 ACAERN O=C1CC2(C1)CC(CO)C2 60329051 572342914 /nfs/dbraw/zinc/34/29/14/572342914.db2.gz MDJBRZGNSXRIMQ-UHFFFAOYSA-N 0 0 140.182 0.738 10 0 ACAERN CON(C)[C@@H](C)C(=O)NC(C)C 307980767 572344040 /nfs/dbraw/zinc/34/40/40/572344040.db2.gz ONPLTOGRZNLLNR-ZETCQYMHSA-N 0 0 174.244 0.393 10 0 ACAERN CCn1ccnc1CN(C)OC 307983734 572343018 /nfs/dbraw/zinc/34/30/18/572343018.db2.gz QDVDRHDYBRTZDX-UHFFFAOYSA-N 0 0 169.228 0.896 10 0 ACAERN O=c1c2c([nH]c3nncn13)CCCC2 238639574 572343035 /nfs/dbraw/zinc/34/30/35/572343035.db2.gz YSCMXIOODCCRID-UHFFFAOYSA-N 0 0 190.206 0.296 10 0 ACAERN Nc1ccc(C[C@@H]([NH3+])CC(=O)[O-])nc1 238637312 572343062 /nfs/dbraw/zinc/34/30/62/572343062.db2.gz MAYPSAANUKDGBW-SSDOTTSWSA-N 0 0 195.222 0.008 10 0 ACAERN CCCC[C@H]([NH3+])[C@@H](O)C(=O)NCC 238216800 572344049 /nfs/dbraw/zinc/34/40/49/572344049.db2.gz RWXOYYGVYSEJNZ-JGVFFNPUSA-N 0 0 188.271 0.001 10 0 ACAERN COCCCNC(=O)C1=CCC1 307979554 572343111 /nfs/dbraw/zinc/34/31/11/572343111.db2.gz NXWFXMXBVGHPCE-UHFFFAOYSA-N 0 0 169.224 0.859 10 0 ACAERN Cc1cnc2ncnc(N)c2n1 196610886 572343191 /nfs/dbraw/zinc/34/31/91/572343191.db2.gz BICQOHSMLZWRJQ-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN CCCC[C@H](COC)C(N)=O 238213952 572343205 /nfs/dbraw/zinc/34/32/05/572343205.db2.gz RZXGZROMCNDDDB-SSDOTTSWSA-N 0 0 159.229 0.925 10 0 ACAERN CCCC[C@@H](O)Cc1nncn1C 689720394 572343207 /nfs/dbraw/zinc/34/32/07/572343207.db2.gz IOZAJPZDTQBMET-MRVPVSSYSA-N 0 0 183.255 0.909 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ccc(=O)[nH]c1 238637674 572343225 /nfs/dbraw/zinc/34/32/25/572343225.db2.gz WTMMGYWUCRYTFJ-SSDOTTSWSA-N 0 0 196.206 0.132 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1cccnc1F 238638732 572343282 /nfs/dbraw/zinc/34/32/82/572343282.db2.gz ULSCIHAIYSZEMK-SSDOTTSWSA-N 0 0 198.197 0.565 10 0 ACAERN CCCC[C@H]([NH3+])[C@H](O)C(=O)NCC 238217102 572343522 /nfs/dbraw/zinc/34/35/22/572343522.db2.gz RWXOYYGVYSEJNZ-YUMQZZPRSA-N 0 0 188.271 0.001 10 0 ACAERN CCCC[C@@H](O)CNN 60302175 572343562 /nfs/dbraw/zinc/34/35/62/572343562.db2.gz QTKWABVZZUSRPP-ZCFIWIBFSA-N 0 0 132.207 0.001 10 0 ACAERN [NH3+]Cc1nccn1Cc1cnoc1 60280973 572343572 /nfs/dbraw/zinc/34/35/72/572343572.db2.gz VECUHELSFKSAGK-UHFFFAOYSA-N 0 0 178.195 0.378 10 0 ACAERN CCc1nnnn1CCCSC 307983807 572345385 /nfs/dbraw/zinc/34/53/85/572345385.db2.gz QFVCOHAWRAUVDP-UHFFFAOYSA-N 0 0 186.284 0.989 10 0 ACAERN CO[C@H]1CCN(c2nn(C)cc2N)C1 235003191 572343654 /nfs/dbraw/zinc/34/36/54/572343654.db2.gz YTQBBBBNFJYMEG-ZETCQYMHSA-N 0 0 196.254 0.227 10 0 ACAERN CC(=O)O[C@@H]1CCCOC1=O 39401021 572343683 /nfs/dbraw/zinc/34/36/83/572343683.db2.gz BBPUIASMLWIBMO-ZCFIWIBFSA-N 0 0 158.153 0.255 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)N(C)C 307979552 572343719 /nfs/dbraw/zinc/34/37/19/572343719.db2.gz NXVWJODJMQZOPI-RNFRBKRXSA-N 0 0 172.228 0.435 10 0 ACAERN CO[C@H]1CCN(c2ncncc2N)C1 235003147 572343745 /nfs/dbraw/zinc/34/37/45/572343745.db2.gz VLVQNLQFSPRTOR-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN CCn1nnc(C2(C[NH3+])CCCC2)n1 214820001 572343801 /nfs/dbraw/zinc/34/38/01/572343801.db2.gz RCMXDHCVNBPCSF-UHFFFAOYSA-N 0 0 195.270 0.464 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ccc[nH]c1=O 238638776 572343846 /nfs/dbraw/zinc/34/38/46/572343846.db2.gz GKGOSUJHYAIDNI-SSDOTTSWSA-N 0 0 196.206 0.132 10 0 ACAERN CCO[C@H]1C[C@H]1NC(=O)N(C)C 307979553 572343891 /nfs/dbraw/zinc/34/38/91/572343891.db2.gz NXVWJODJMQZOPI-RQJHMYQMSA-N 0 0 172.228 0.435 10 0 ACAERN CC(C)Cn1nnc(C2(C[NH3+])CC2)n1 214820138 572343894 /nfs/dbraw/zinc/34/38/94/572343894.db2.gz KZGBQYHKWSSXID-UHFFFAOYSA-N 0 0 195.270 0.319 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ccc(O)cn1 238637647 572343910 /nfs/dbraw/zinc/34/39/10/572343910.db2.gz BJFRIISQXCMPAL-ZCFIWIBFSA-N 0 0 196.206 0.132 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ncccc1O 238639486 572343950 /nfs/dbraw/zinc/34/39/50/572343950.db2.gz YAQMFNCKMNKSSY-ZCFIWIBFSA-N 0 0 196.206 0.132 10 0 ACAERN Nc1ccc(C[C@@H]([NH3+])CC(=O)[O-])cn1 238637339 572343969 /nfs/dbraw/zinc/34/39/69/572343969.db2.gz HFNMBQRQAPALAR-SSDOTTSWSA-N 0 0 195.222 0.008 10 0 ACAERN CC(=O)CC[C@H]1CC(=O)C[C@@H]1CO 196782357 572344084 /nfs/dbraw/zinc/34/40/84/572344084.db2.gz GIQYNGQQQIMPAJ-DTWKUNHWSA-N 0 0 184.235 0.943 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1cc[nH]c(=O)c1 238638883 572344089 /nfs/dbraw/zinc/34/40/89/572344089.db2.gz NLFPVBGDSWQNEM-SSDOTTSWSA-N 0 0 196.206 0.132 10 0 ACAERN CONCCCc1nc(C)no1 307983729 572344098 /nfs/dbraw/zinc/34/40/98/572344098.db2.gz QDKPPCOTNQYMEL-UHFFFAOYSA-N 0 0 171.200 0.462 10 0 ACAERN CCO[C@H]1C[C@@H]1NC(=O)N(C)C 307979550 572344128 /nfs/dbraw/zinc/34/41/28/572344128.db2.gz NXVWJODJMQZOPI-BQBZGAKWSA-N 0 0 172.228 0.435 10 0 ACAERN OCc1nccn1Cc1ccno1 60280924 572344140 /nfs/dbraw/zinc/34/41/40/572344140.db2.gz NZVFQZOTTIVPJK-UHFFFAOYSA-N 0 0 179.179 0.412 10 0 ACAERN CCC[NH2+]CSC[C@@H]([NH3+])C(=O)[O-] 238214089 572344173 /nfs/dbraw/zinc/34/41/73/572344173.db2.gz YQRIKLISVKMKLB-ZCFIWIBFSA-N 0 0 192.284 0.089 10 0 ACAERN CC(=O)OCC(=O)C1CC1 196616843 572344209 /nfs/dbraw/zinc/34/42/09/572344209.db2.gz FRGGUQVZFSWUJA-UHFFFAOYSA-N 0 0 142.154 0.529 10 0 ACAERN COCCN1C(=O)N=C(N)[C@H]1C1CC1 87010276 572344221 /nfs/dbraw/zinc/34/42/21/572344221.db2.gz MTFZGMUKYXFGBL-SSDOTTSWSA-N 0 0 197.238 0.414 10 0 ACAERN CN1C(=O)C[C@H]2CC(=O)C[C@@H]1C2 196619482 572344237 /nfs/dbraw/zinc/34/42/37/572344237.db2.gz RJXKQLHBNCMXCM-RQJHMYQMSA-N 0 0 167.208 0.586 10 0 ACAERN Nc1cccnc1C[C@@H]([NH3+])CC(=O)[O-] 238639465 572344251 /nfs/dbraw/zinc/34/42/51/572344251.db2.gz YXHSPLRONLAUKB-ZCFIWIBFSA-N 0 0 195.222 0.008 10 0 ACAERN COCCSCC(=O)OCCF 307980193 572344283 /nfs/dbraw/zinc/34/42/83/572344283.db2.gz OHRPQZRQRKXFAM-UHFFFAOYSA-N 0 0 196.243 0.879 10 0 ACAERN COC(=O)c1ncn([C@H]2C[C@H]2C)c1N 234694168 572344285 /nfs/dbraw/zinc/34/42/85/572344285.db2.gz JLPCORSGZDTWTF-RITPCOANSA-N 0 0 195.222 0.833 10 0 ACAERN COCC(=O)N(C)CCC(C)=O 307980169 572344333 /nfs/dbraw/zinc/34/43/33/572344333.db2.gz OFVNQFHKKYAZLT-UHFFFAOYSA-N 0 0 173.212 0.070 10 0 ACAERN CCC[C@@H](O)[C@H](CO)OC(C)=O 307989642 572344340 /nfs/dbraw/zinc/34/43/40/572344340.db2.gz VGOURYBMWVFWDB-SFYZADRCSA-N 0 0 176.212 0.071 10 0 ACAERN CC(=O)C[C@H]1C=CN(C)C(=O)C1 196619390 572346149 /nfs/dbraw/zinc/34/61/49/572346149.db2.gz JHSPGPVYVPEBAK-MRVPVSSYSA-N 0 0 167.208 0.958 10 0 ACAERN Cc1nnc(Cn2ccnc2CO)o1 60280926 572345382 /nfs/dbraw/zinc/34/53/82/572345382.db2.gz SCNIPOSPYYMHTM-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN CNC(=O)[C@H](C)[Si]1=CCCC1 196613364 572344468 /nfs/dbraw/zinc/34/44/68/572344468.db2.gz CVPSCBKZEWRVTL-ZETCQYMHSA-N 0 0 169.300 0.795 10 0 ACAERN CON(CCO)C(=O)CC1CC1 307979835 572344484 /nfs/dbraw/zinc/34/44/84/572344484.db2.gz NZLWMXOCBBGNEN-UHFFFAOYSA-N 0 0 173.212 0.169 10 0 ACAERN CC/C=C(/C)[C@H](O)[C@H](C)C(N)=O 238216621 572344637 /nfs/dbraw/zinc/34/46/37/572344637.db2.gz KYKBHRVKONYRBO-WXSHZEGDSA-N 0 0 171.240 0.825 10 0 ACAERN CCCCC[C@@H](OC(C)=O)C(N)=O 238217889 572344666 /nfs/dbraw/zinc/34/46/66/572344666.db2.gz MXZYKFXHCSBWKU-MRVPVSSYSA-N 0 0 187.239 0.984 10 0 ACAERN COC[C@H](C)OCCCO 60316519 572344688 /nfs/dbraw/zinc/34/46/88/572344688.db2.gz HGVDMFJRVMZHPH-ZETCQYMHSA-N 0 0 148.202 0.420 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ccnc(F)c1 238638846 572344716 /nfs/dbraw/zinc/34/47/16/572344716.db2.gz DMZKZARNRPCHHB-SSDOTTSWSA-N 0 0 198.197 0.565 10 0 ACAERN CCC(CC)NC(=O)C(C)=O 60312022 572344735 /nfs/dbraw/zinc/34/47/35/572344735.db2.gz WRNHUARZKKAOIG-UHFFFAOYSA-N 0 0 157.213 0.880 10 0 ACAERN Nc1ncccc1C[C@@H]([NH3+])CC(=O)[O-] 238638751 572344747 /nfs/dbraw/zinc/34/47/47/572344747.db2.gz PCPHKBWDLFTIPZ-SSDOTTSWSA-N 0 0 195.222 0.008 10 0 ACAERN COc1nc(N)c(N=O)c(OC)n1 196614223 572344761 /nfs/dbraw/zinc/34/47/61/572344761.db2.gz QPIVHZPIEFMWJU-UHFFFAOYSA-N 0 0 184.155 0.474 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ncccc1F 238639437 572344765 /nfs/dbraw/zinc/34/47/65/572344765.db2.gz FHVFHMAMDJSEHF-ZCFIWIBFSA-N 0 0 198.197 0.565 10 0 ACAERN COCCN1C(=O)N=C(N)[C@@H]1C1CC1 87010278 572344766 /nfs/dbraw/zinc/34/47/66/572344766.db2.gz MTFZGMUKYXFGBL-ZETCQYMHSA-N 0 0 197.238 0.414 10 0 ACAERN CC(C)S(=O)(=O)N(C)C 60313830 572344795 /nfs/dbraw/zinc/34/47/95/572344795.db2.gz HGCXVZSXPSLDLY-UHFFFAOYSA-N 0 0 151.231 0.286 10 0 ACAERN COC(=O)c1ncn([C@@H]2C[C@H]2C)c1N 234689395 572344863 /nfs/dbraw/zinc/34/48/63/572344863.db2.gz JLPCORSGZDTWTF-PHDIDXHHSA-N 0 0 195.222 0.833 10 0 ACAERN Nc1cncc(C[C@@H]([NH3+])CC(=O)[O-])c1 238639147 572344870 /nfs/dbraw/zinc/34/48/70/572344870.db2.gz QTLZCZOSAKXUFK-SSDOTTSWSA-N 0 0 195.222 0.008 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1ccncc1F 238638984 572345024 /nfs/dbraw/zinc/34/50/24/572345024.db2.gz HDYOAOAXEWNZOA-SSDOTTSWSA-N 0 0 198.197 0.565 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1cncc(F)c1 238639121 572345043 /nfs/dbraw/zinc/34/50/43/572345043.db2.gz FRZUQWUIBBCYGB-MRVPVSSYSA-N 0 0 198.197 0.565 10 0 ACAERN COC1(C2=NC(C)(C)C(=O)N2)CCC1 234694819 572345122 /nfs/dbraw/zinc/34/51/22/572345122.db2.gz FVNFXHAYJDBMGD-UHFFFAOYSA-N 0 0 196.250 0.862 10 0 ACAERN CCCCCC[C@@H]1NC(=O)CNC1=O 238214212 572345182 /nfs/dbraw/zinc/34/51/82/572345182.db2.gz NVXOLQGSXMVOGS-QMMMGPOBSA-N 0 0 198.266 0.571 10 0 ACAERN CC(=O)OC[C@@H](O)C[C@@H](O)C(C)C 238213714 572345196 /nfs/dbraw/zinc/34/51/96/572345196.db2.gz KKVHAGCWUZBPOF-DTWKUNHWSA-N 0 0 190.239 0.317 10 0 ACAERN CCCn1nnc(C2([NH3+])CCCC2)n1 214820063 572345204 /nfs/dbraw/zinc/34/52/04/572345204.db2.gz UVDORPSFZRIBPI-UHFFFAOYSA-N 0 0 195.270 0.811 10 0 ACAERN CCn1nnc(C2([NH3+])CCCCC2)n1 214819925 572345292 /nfs/dbraw/zinc/34/52/92/572345292.db2.gz BRZVQLUPPWBKNB-UHFFFAOYSA-N 0 0 195.270 0.811 10 0 ACAERN COCC[C@H](C)OC(=O)[C@@H](C)O 307984492 572345328 /nfs/dbraw/zinc/34/53/28/572345328.db2.gz QPKWMJIXOCXSJS-NKWVEPMBSA-N 0 0 176.212 0.335 10 0 ACAERN CCOC(=O)/C=C\COCCO 307990540 572345355 /nfs/dbraw/zinc/34/53/55/572345355.db2.gz WGWGPRXDNRLAOR-ARJAWSKDSA-N 0 0 174.196 0.115 10 0 ACAERN CNC(=O)[C@@H](C)[Si]1=CCCC1 196613376 572345426 /nfs/dbraw/zinc/34/54/26/572345426.db2.gz CVPSCBKZEWRVTL-SSDOTTSWSA-N 0 0 169.300 0.795 10 0 ACAERN COCCN1C(=O)N=C(N)[C@@H]1C(C)C 87010272 572345466 /nfs/dbraw/zinc/34/54/66/572345466.db2.gz YUUXXJAOTKFSLU-ZETCQYMHSA-N 0 0 199.254 0.660 10 0 ACAERN CONCc1nnc(C2CC2)o1 307990291 572345590 /nfs/dbraw/zinc/34/55/90/572345590.db2.gz SQXSZXBRLLNISM-UHFFFAOYSA-N 0 0 169.184 0.598 10 0 ACAERN C[C@@]12NCCN1C(=O)c1ccccc12 196618575 572345640 /nfs/dbraw/zinc/34/56/40/572345640.db2.gz OMNHJDYZFKFAPS-LLVKDONJSA-N 0 0 188.230 0.918 10 0 ACAERN CCCC[C@@H]1C[NH2+]CC1=O 60295621 572345648 /nfs/dbraw/zinc/34/56/48/572345648.db2.gz WHYXACZCEBAOBD-SSDOTTSWSA-N 0 0 141.214 0.965 10 0 ACAERN COCn1ccc(=O)cc1C=O 196618557 572345713 /nfs/dbraw/zinc/34/57/13/572345713.db2.gz LSWJHXHTZKGMKY-UHFFFAOYSA-N 0 0 167.164 0.265 10 0 ACAERN COC1(C2=NCC(=O)N2)CCCCC1 234695286 572346085 /nfs/dbraw/zinc/34/60/85/572346085.db2.gz XCRLAOMHPXMZCK-UHFFFAOYSA-N 0 0 196.250 0.864 10 0 ACAERN CO[C@H]1CCN(c2nccnc2N)C1 235002243 572345749 /nfs/dbraw/zinc/34/57/49/572345749.db2.gz SRUIFGJWALREBT-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN COC1(C2=NCC(=O)N2)CCCC1 234695231 572345818 /nfs/dbraw/zinc/34/58/18/572345818.db2.gz LSRPSPNWBOQHPY-UHFFFAOYSA-N 0 0 182.223 0.474 10 0 ACAERN CCOC(=O)N[C@@H](C)C(C)(C)O 307984880 572345838 /nfs/dbraw/zinc/34/58/38/572345838.db2.gz QTTPIJBYVPPPLL-LURJTMIESA-N 0 0 175.228 0.892 10 0 ACAERN CCCOC(=O)CC(=O)N(C)C 307990429 572345888 /nfs/dbraw/zinc/34/58/88/572345888.db2.gz SVAHRZDIQQXNDO-UHFFFAOYSA-N 0 0 173.212 0.418 10 0 ACAERN COCCOC(=O)[C@H](C)COC 307984404 572345910 /nfs/dbraw/zinc/34/59/10/572345910.db2.gz QNJZVOMUYGUSOT-SSDOTTSWSA-N 0 0 176.212 0.459 10 0 ACAERN O=C1C[C@@H]2CC3(C[C@H]2CN1)OCCO3 196619120 572345915 /nfs/dbraw/zinc/34/59/15/572345915.db2.gz CZQNIENQEKNJNW-SFYZADRCSA-N 0 0 197.234 0.276 10 0 ACAERN O=C1C[C@H](CO)[C@H]2CCC[C@@H]12 196615315 572345961 /nfs/dbraw/zinc/34/59/61/572345961.db2.gz PRZYQNFHFMOBKT-BWZBUEFSSA-N 0 0 154.209 0.984 10 0 ACAERN CCNC(=S)N[C@@H]1C[C@H]1OCC 307990769 572346003 /nfs/dbraw/zinc/34/60/03/572346003.db2.gz SWOWPYZUGIZFFV-RNFRBKRXSA-N 0 0 188.296 0.648 10 0 ACAERN CC(C)C1(O)C(=O)CCC1=O 196617122 572346092 /nfs/dbraw/zinc/34/60/92/572346092.db2.gz VFJBOQRVHGZFEX-UHFFFAOYSA-N 0 0 156.181 0.306 10 0 ACAERN O=C1CCC[C@]2(O)C[C@H]2C1 196618211 572346314 /nfs/dbraw/zinc/34/63/14/572346314.db2.gz QHXDBEBZBOENQH-SVRRBLITSA-N 0 0 140.182 0.881 10 0 ACAERN COCC[C@@H](C)[C@H](O)C(C)(C)O 234688660 572346123 /nfs/dbraw/zinc/34/61/23/572346123.db2.gz FBYIPOGINBCYCP-SFYZADRCSA-N 0 0 176.256 0.791 10 0 ACAERN COC1(C2=NCC(=O)N2)CCC1 234695177 572346146 /nfs/dbraw/zinc/34/61/46/572346146.db2.gz CQRHUOPLWHKHAO-UHFFFAOYSA-N 0 0 168.196 0.084 10 0 ACAERN CCC[C@H]1C(N)=NC(=O)N1CCOC 87010269 572346195 /nfs/dbraw/zinc/34/61/95/572346195.db2.gz XLKGZRJMSOUXDJ-ZETCQYMHSA-N 0 0 199.254 0.804 10 0 ACAERN COCC[C@@H](C)OC(=O)[C@H](C)O 307984747 572346197 /nfs/dbraw/zinc/34/61/97/572346197.db2.gz QPKWMJIXOCXSJS-RQJHMYQMSA-N 0 0 176.212 0.335 10 0 ACAERN O=C1C[C@H]2CC3(C[C@@H]2CN1)OCCO3 196619132 572346192 /nfs/dbraw/zinc/34/61/92/572346192.db2.gz CZQNIENQEKNJNW-JGVFFNPUSA-N 0 0 197.234 0.276 10 0 ACAERN C/C=C\[C@@H](C(=O)OC)[C@@H](C)O 210313239 572346208 /nfs/dbraw/zinc/34/62/08/572346208.db2.gz ZRVQDJUUFIIKBL-ZOKMNZMGSA-N 0 0 158.197 0.733 10 0 ACAERN O=C1C[C@H]2[C@@H](O)CC[C@@H]12 196618890 572346255 /nfs/dbraw/zinc/34/62/55/572346255.db2.gz RKGUDPAGEVMTBA-PBXRRBTRSA-N 0 0 126.155 0.346 10 0 ACAERN O=C1CCC[C@]2(O)C[C@@H]2C1 196618219 572346370 /nfs/dbraw/zinc/34/63/70/572346370.db2.gz QHXDBEBZBOENQH-XPUUQOCRSA-N 0 0 140.182 0.881 10 0 ACAERN CN(C)C(=O)N1OCCCO1 196612696 572346422 /nfs/dbraw/zinc/34/64/22/572346422.db2.gz RZAVHRIFGHMCFU-UHFFFAOYSA-N 0 0 160.173 0.237 10 0 ACAERN CCOC(=O)[C@@H](C)N(C)CCF 307990735 572346424 /nfs/dbraw/zinc/34/64/24/572346424.db2.gz SVLYCRWRQRMAHK-SSDOTTSWSA-N 0 0 177.219 0.839 10 0 ACAERN [NH3+][C@H](CO)c1ccnn1CC1CCC1 214816817 572346434 /nfs/dbraw/zinc/34/64/34/572346434.db2.gz ZCYFDHCAVYUQJC-SECBINFHSA-N 0 0 195.266 0.675 10 0 ACAERN CO[C@H]1CC[C@@H](N2CC(=O)NC2=O)C1 235006069 572346515 /nfs/dbraw/zinc/34/65/15/572346515.db2.gz SIORMGSIWPAMDZ-RQJHMYQMSA-N 0 0 198.222 0.106 10 0 ACAERN O=C1OCC=C1/C=C/CCCO 238641391 572346644 /nfs/dbraw/zinc/34/66/44/572346644.db2.gz UGKNZNOSTNAJAK-DUXPYHPUSA-N 0 0 168.192 0.798 10 0 ACAERN O=C1C[C@H]2CC(=O)N[C@@H](C1)C2 196619419 572346656 /nfs/dbraw/zinc/34/66/56/572346656.db2.gz ZIILVMVKMXXQNE-NTSWFWBYSA-N 0 0 153.181 0.244 10 0 ACAERN C[C@@H]1C[C@@H]1N1N[C@@H](CC(F)F)C1=O 713866030 572346906 /nfs/dbraw/zinc/34/69/06/572346906.db2.gz JYLPLJRHAZZYSR-SRQIZXRXSA-N 0 0 190.193 0.765 10 0 ACAERN O=C1C[C@H](CCO[C@@H]2CCCCO2)N1 238641359 572346904 /nfs/dbraw/zinc/34/69/04/572346904.db2.gz ZKSMXSIFSWTKEY-WCBMZHEXSA-N 0 0 199.250 0.808 10 0 ACAERN COCCOC(=O)[C@@H](C)COC 307984407 572346865 /nfs/dbraw/zinc/34/68/65/572346865.db2.gz QNJZVOMUYGUSOT-ZETCQYMHSA-N 0 0 176.212 0.459 10 0 ACAERN 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572348615 /nfs/dbraw/zinc/34/86/15/572348615.db2.gz WTDZQJYQCKUXMW-HZMPTLLJSA-N 0 0 171.240 0.681 10 0 ACAERN CO[C@H]1CC[C@@H](N2CCCNC2=O)C1 235006871 572348665 /nfs/dbraw/zinc/34/86/65/572348665.db2.gz QFKUKFYVTQXRFK-BDAKNGLRSA-N 0 0 198.266 0.969 10 0 ACAERN [NH3+][C@@H](CO)c1ccnn1CC1CCC1 214816866 572348698 /nfs/dbraw/zinc/34/86/98/572348698.db2.gz ZCYFDHCAVYUQJC-VIFPVBQESA-N 0 0 195.266 0.675 10 0 ACAERN CCOC(=O)/C=C/[C@H](F)CCO 307990642 572348706 /nfs/dbraw/zinc/34/87/06/572348706.db2.gz WNMKLPQXRNVZSK-SDLBARTOSA-N 0 0 176.187 0.826 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCN(C2CC2)C1 83611824 572348718 /nfs/dbraw/zinc/34/87/18/572348718.db2.gz VXPWSGWSSHRNBR-JTQLQIEISA-N 0 0 198.266 0.287 10 0 ACAERN CCNC(=O)NCCc1c[nH]cn1 83611046 572348730 /nfs/dbraw/zinc/34/87/30/572348730.db2.gz PERNOFUOUJHFJA-UHFFFAOYSA-N 0 0 182.227 0.271 10 0 ACAERN CSCCNC(=O)C1=CNC=CC1 307987755 572350365 /nfs/dbraw/zinc/35/03/65/572350365.db2.gz LPMGFNYXDSPGFQ-UHFFFAOYSA-N 0 0 198.291 0.857 10 0 ACAERN CCCCOC(=O)[C@@]1(C)CCC(=O)N1 238219414 572350366 /nfs/dbraw/zinc/35/03/66/572350366.db2.gz SCVLHLCMZLBDSG-SNVBAGLBSA-N 0 0 199.250 0.998 10 0 ACAERN CC[NH2+][C@@](CC)(COC)CC(=O)[O-] 83613168 572348920 /nfs/dbraw/zinc/34/89/20/572348920.db2.gz LXMKJZPZXCUJSS-SECBINFHSA-N 0 0 189.255 0.866 10 0 ACAERN C[NH2+][C@@](C)(CC(=O)[O-])c1cccnc1 83611237 572348955 /nfs/dbraw/zinc/34/89/55/572348955.db2.gz KEPMFEYXPSZZGK-JTQLQIEISA-N 0 0 194.234 0.991 10 0 ACAERN CC[NH2+][C@H](CC(=O)[O-])c1cnn(C)c1 83613466 572348963 /nfs/dbraw/zinc/34/89/63/572348963.db2.gz BQBWAPXYIVWZDI-MRVPVSSYSA-N 0 0 197.238 0.545 10 0 ACAERN COc1cccnc1[C@@H](O)C(C)(C)O 235008639 572348967 /nfs/dbraw/zinc/34/89/67/572348967.db2.gz JNHQCBKOQXSRGY-SECBINFHSA-N 0 0 197.234 0.895 10 0 ACAERN C[NH2+][C@@](C)(CC(=O)[O-])c1ccncc1 83611254 572348999 /nfs/dbraw/zinc/34/89/99/572348999.db2.gz PHGMHVXECOJUGJ-JTQLQIEISA-N 0 0 194.234 0.991 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])[C@@H]1CCCOC1 83611589 572349001 /nfs/dbraw/zinc/34/90/01/572349001.db2.gz YSKVSTOGVQOBBF-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN CCCCOC(=O)[C@@H](O)[C@H](O)CC 238218895 572349011 /nfs/dbraw/zinc/34/90/11/572349011.db2.gz BQZNCOQCTGRPSF-SFYZADRCSA-N 0 0 190.239 0.462 10 0 ACAERN COCCN1N[C@@H](CC(F)F)C1=O 713865321 572349015 /nfs/dbraw/zinc/34/90/15/572349015.db2.gz HBMBZGPUGSEKOG-YFKPBYRVSA-N 0 0 194.181 0.003 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])[C@@H]1CCCOC1 83611587 572349020 /nfs/dbraw/zinc/34/90/20/572349020.db2.gz YSKVSTOGVQOBBF-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN C[NH2+][C@@](C)(CC(=O)[O-])c1ccccn1 83611711 572349023 /nfs/dbraw/zinc/34/90/23/572349023.db2.gz PVDYCTZKMUEIST-JTQLQIEISA-N 0 0 194.234 0.991 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])[C@H]1CCCOC1 83611592 572349039 /nfs/dbraw/zinc/34/90/39/572349039.db2.gz YSKVSTOGVQOBBF-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN O=C(NCCc1c[nH]cn1)NC1CC1 83611042 572350723 /nfs/dbraw/zinc/35/07/23/572350723.db2.gz WGJFXRLWRAKTKM-UHFFFAOYSA-N 0 0 194.238 0.414 10 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/nfs/dbraw/zinc/34/93/09/572349309.db2.gz FVFMRNDQOJXBCZ-UHFFFAOYSA-N 0 0 195.266 0.941 10 0 ACAERN CC(C)[C@H](O)[C@]([NH3+])(C(=O)[O-])C(C)C 238217629 572349360 /nfs/dbraw/zinc/34/93/60/572349360.db2.gz UABGOILXDXFFNQ-CBAPKCEASA-N 0 0 189.255 0.441 10 0 ACAERN C[NH2+][C@](C)(CC(=O)[O-])c1cnccn1 83611487 572349389 /nfs/dbraw/zinc/34/93/89/572349389.db2.gz VWELNIRAHAHELK-SECBINFHSA-N 0 0 195.222 0.386 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])[C@H]1CCOC1 83611608 572349420 /nfs/dbraw/zinc/34/94/20/572349420.db2.gz QKGHKPILDQDTSG-NKWVEPMBSA-N 0 0 173.212 0.086 10 0 ACAERN COCC(=O)OCc1ccoc1 307987438 572349548 /nfs/dbraw/zinc/34/95/48/572349548.db2.gz RTAFWHCBMVWERE-UHFFFAOYSA-N 0 0 170.164 0.969 10 0 ACAERN CONC(=O)N[C@@H](C)C[C@H](C)O 307985618 572349592 /nfs/dbraw/zinc/34/95/92/572349592.db2.gz QZHYUCOEWQCQIY-WDSKDSINSA-N 0 0 176.216 0.006 10 0 ACAERN CCCNC(=O)NCCc1c[nH]cn1 83611049 572349595 /nfs/dbraw/zinc/34/95/95/572349595.db2.gz LKLLMCHJDVOSGI-UHFFFAOYSA-N 0 0 196.254 0.661 10 0 ACAERN CC(C)/C=C\[C@@H]1C[C@@H](O)C(=O)O1 307985638 572349646 /nfs/dbraw/zinc/34/96/46/572349646.db2.gz SBXOSBIJDUAKEG-PYWFFMSPSA-N 0 0 170.208 0.875 10 0 ACAERN CCS(=O)(=O)CCN[C@@H](C)CF 307987436 572349676 /nfs/dbraw/zinc/34/96/76/572349676.db2.gz RSUWYQDXTOTUNB-ZETCQYMHSA-N 0 0 197.275 0.369 10 0 ACAERN CC1(/C=C\CO)OCCO1 214812975 572349689 /nfs/dbraw/zinc/34/96/89/572349689.db2.gz APCQAEMDUJYPDK-IHWYPQMZSA-N 0 0 144.170 0.298 10 0 ACAERN CON(C)C[C@@H](C)CS(C)(=O)=O 307986047 572349701 /nfs/dbraw/zinc/34/97/01/572349701.db2.gz RBOSKBHVZVQSMD-SSDOTTSWSA-N 0 0 195.284 0.160 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)C(F)F 307985469 572349736 /nfs/dbraw/zinc/34/97/36/572349736.db2.gz QVFBMTQTWLMGAX-RXMQYKEDSA-N 0 0 181.182 0.481 10 0 ACAERN CC/C=C\C(=O)N(CC)CCO 307987976 572349821 /nfs/dbraw/zinc/34/98/21/572349821.db2.gz RULPRNKQWOLNDB-WAYWQWQTSA-N 0 0 171.240 0.793 10 0 ACAERN COCCCCCNC#N 234699110 572349851 /nfs/dbraw/zinc/34/98/51/572349851.db2.gz DFQFHTIKYZMZGQ-UHFFFAOYSA-N 0 0 142.202 0.874 10 0 ACAERN C[NH2+][C@@](C)(CCOC)CC(=O)[O-] 83611822 572349942 /nfs/dbraw/zinc/34/99/42/572349942.db2.gz NSOXOOOBWPQWLI-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN CON(C)C(=O)CC/C=C\CO 307985676 572349971 /nfs/dbraw/zinc/34/99/71/572349971.db2.gz SJNXBIVDCYEAPE-HYXAFXHYSA-N 0 0 173.212 0.335 10 0 ACAERN CONC(=O)N[C@H](C)C[C@H](C)O 307985617 572349993 /nfs/dbraw/zinc/34/99/93/572349993.db2.gz QZHYUCOEWQCQIY-RITPCOANSA-N 0 0 176.216 0.006 10 0 ACAERN C[NH2+][C@](C)(CC(=O)[O-])c1ccccn1 83611709 572350360 /nfs/dbraw/zinc/35/03/60/572350360.db2.gz PVDYCTZKMUEIST-SNVBAGLBSA-N 0 0 194.234 0.991 10 0 ACAERN CONC(=O)N[C@H](C)C[C@@H](C)O 307985615 572350199 /nfs/dbraw/zinc/35/01/99/572350199.db2.gz QZHYUCOEWQCQIY-PHDIDXHHSA-N 0 0 176.216 0.006 10 0 ACAERN CCCCOC(=O)[C@@H]1NCCS1 238219236 572350243 /nfs/dbraw/zinc/35/02/43/572350243.db2.gz DZWJSQHJEZRIOO-SSDOTTSWSA-N 0 0 189.280 0.992 10 0 ACAERN CCCCN1C(=O)N[C@@H](OC)C1=O 238219088 572350270 /nfs/dbraw/zinc/35/02/70/572350270.db2.gz LOODBZMCHCGRQS-LURJTMIESA-N 0 0 186.211 0.311 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])c1cnn(C)c1 83611452 572350278 /nfs/dbraw/zinc/35/02/78/572350278.db2.gz DRADGBFZZHFHTN-ZETCQYMHSA-N 0 0 183.211 0.155 10 0 ACAERN CCCN(C=O)c1c(N)ncnc1N 238219393 572350293 /nfs/dbraw/zinc/35/02/93/572350293.db2.gz NRYLYIVEUNYDID-UHFFFAOYSA-N 0 0 195.226 0.014 10 0 ACAERN COC1(C2=N[C@H](C)C(=O)N2)CCC1 234696388 572350315 /nfs/dbraw/zinc/35/03/15/572350315.db2.gz WSRLCKYIKVKSPW-ZCFIWIBFSA-N 0 0 182.223 0.472 10 0 ACAERN CNC(=O)CSCc1c[nH]cn1 307986844 572350424 /nfs/dbraw/zinc/35/04/24/572350424.db2.gz RNCMCSFMKPHMGB-UHFFFAOYSA-N 0 0 185.252 0.389 10 0 ACAERN CC[C@H](O)C(=O)N[C@H]1C[C@H]1CC 307986034 572350580 /nfs/dbraw/zinc/35/05/80/572350580.db2.gz RBNWLAJQZOIZLG-CSMHCCOUSA-N 0 0 171.240 0.672 10 0 ACAERN CC[NH2+][C@@H](CC(=O)[O-])c1cnn(C)c1 83613463 572350708 /nfs/dbraw/zinc/35/07/08/572350708.db2.gz BQBWAPXYIVWZDI-QMMMGPOBSA-N 0 0 197.238 0.545 10 0 ACAERN COC1(C2=N[C@H](C)C(=O)N2)CCCC1 234696418 572350751 /nfs/dbraw/zinc/35/07/51/572350751.db2.gz OGRABCDIUPEBKF-SSDOTTSWSA-N 0 0 196.250 0.862 10 0 ACAERN CC(C)NC(=O)NCCc1c[nH]cn1 83611039 572350765 /nfs/dbraw/zinc/35/07/65/572350765.db2.gz JHQYYCPPIFLXIU-UHFFFAOYSA-N 0 0 196.254 0.660 10 0 ACAERN COCCSCN1CCCC1=O 307986829 572350841 /nfs/dbraw/zinc/35/08/41/572350841.db2.gz RLSKXLTZRMTUFL-UHFFFAOYSA-N 0 0 189.280 0.946 10 0 ACAERN C/C=C\C(=O)OC[C@@](C)(F)CO 307986595 572350973 /nfs/dbraw/zinc/35/09/73/572350973.db2.gz SXZPAMNIAOKKAD-VEMNSZJBSA-N 0 0 176.187 0.826 10 0 ACAERN C[NH2+][C@](C)(CCOC)CC(=O)[O-] 83611821 572351048 /nfs/dbraw/zinc/35/10/48/572351048.db2.gz NSOXOOOBWPQWLI-MRVPVSSYSA-N 0 0 175.228 0.476 10 0 ACAERN CCSCCC(=O)N(C)CCO 307986821 572351097 /nfs/dbraw/zinc/35/10/97/572351097.db2.gz RKSPILCPPRLJHI-UHFFFAOYSA-N 0 0 191.296 0.580 10 0 ACAERN CCC(=O)NCCC(=O)NC1CC1 87031556 572351128 /nfs/dbraw/zinc/35/11/28/572351128.db2.gz UJNWMRXZUREXTI-UHFFFAOYSA-N 0 0 184.239 0.181 10 0 ACAERN Cn1c(N)ccc1C=O 76571079 572351174 /nfs/dbraw/zinc/35/11/74/572351174.db2.gz ZJBKQSGIRJOBED-UHFFFAOYSA-N 0 0 124.143 0.420 10 0 ACAERN CON(CCO)C(=O)CCSC 307986164 572351204 /nfs/dbraw/zinc/35/12/04/572351204.db2.gz RDCKKTYDNUOESR-UHFFFAOYSA-N 0 0 193.268 0.122 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])CCN(C2CC2)C1 83611826 572351207 /nfs/dbraw/zinc/35/12/07/572351207.db2.gz VXPWSGWSSHRNBR-SNVBAGLBSA-N 0 0 198.266 0.287 10 0 ACAERN CC[C@H]1CCN(C)CC1=O 76575025 572351212 /nfs/dbraw/zinc/35/12/12/572351212.db2.gz OBZVEMSZWOSSJV-ZETCQYMHSA-N 0 0 141.214 0.917 10 0 ACAERN C[C@@H](O)C[C@H]1CC1=O 76570461 572351277 /nfs/dbraw/zinc/35/12/77/572351277.db2.gz XSDQQBZKMRQJNP-UHNVWZDZSA-N 0 0 114.144 0.346 10 0 ACAERN CC[C@H](O)C(=O)N[C@H]1C[C@@H]1CC 307986038 572351288 /nfs/dbraw/zinc/35/12/88/572351288.db2.gz RBNWLAJQZOIZLG-FXQIFTODSA-N 0 0 171.240 0.672 10 0 ACAERN O[C@@H]1CC[C@@H]2OCC[C@H]2C1 76575411 572351303 /nfs/dbraw/zinc/35/13/03/572351303.db2.gz XGNZDJCUKZSOFF-RNJXMRFFSA-N 0 0 142.198 0.936 10 0 ACAERN O=C1Cc2oncc2N1 76571052 572351331 /nfs/dbraw/zinc/35/13/31/572351331.db2.gz DGVPJEHCSWGZNJ-UHFFFAOYSA-N 0 0 124.099 0.169 10 0 ACAERN CC[C@@](COC)(CC(=O)[O-])[NH2+]C 83611760 572351336 /nfs/dbraw/zinc/35/13/36/572351336.db2.gz RHUXQERUMZTUOY-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN CC(C)/C=C\[C@@H]1C[C@H](O)C(=O)O1 307985639 572351337 /nfs/dbraw/zinc/35/13/37/572351337.db2.gz SBXOSBIJDUAKEG-WLFSLNMXSA-N 0 0 170.208 0.875 10 0 ACAERN C[NH2+][C@@](C)(COC)CC(=O)[O-] 83611456 572351412 /nfs/dbraw/zinc/35/14/12/572351412.db2.gz XHSMZGBBXRXATI-SSDOTTSWSA-N 0 0 161.201 0.086 10 0 ACAERN COC[C@H](/C=C(\CO)OC)OC 307985720 572351415 /nfs/dbraw/zinc/35/14/15/572351415.db2.gz SOYCREGECMVNAJ-IPWDFOCMSA-N 0 0 176.212 0.170 10 0 ACAERN COCCOC(=O)c1ccno1 307986816 572351424 /nfs/dbraw/zinc/35/14/24/572351424.db2.gz RKHZSRIBXCBWIC-UHFFFAOYSA-N 0 0 171.152 0.478 10 0 ACAERN Nc1c[nH]c2cncnc12 76573302 572351444 /nfs/dbraw/zinc/35/14/44/572351444.db2.gz LWJLAJOJXMXJQM-UHFFFAOYSA-N 0 0 134.142 0.540 10 0 ACAERN CC[NH2+][C@@]1(CC(=O)[O-])CCN(C)C1 83613294 572351446 /nfs/dbraw/zinc/35/14/46/572351446.db2.gz SHUJPWKNSSTQKM-SECBINFHSA-N 0 0 186.255 0.145 10 0 ACAERN CONC(=O)N[C@@H](C)C[C@@H](C)O 307985613 572351468 /nfs/dbraw/zinc/35/14/68/572351468.db2.gz QZHYUCOEWQCQIY-NTSWFWBYSA-N 0 0 176.216 0.006 10 0 ACAERN CC[C@H](O)C(=O)N[C@@H]1C[C@@H]1CC 307986044 572351475 /nfs/dbraw/zinc/35/14/75/572351475.db2.gz RBNWLAJQZOIZLG-RNJXMRFFSA-N 0 0 171.240 0.672 10 0 ACAERN CCS(=O)(=O)CCN[C@H](C)CF 307987435 572351490 /nfs/dbraw/zinc/35/14/90/572351490.db2.gz RSUWYQDXTOTUNB-SSDOTTSWSA-N 0 0 197.275 0.369 10 0 ACAERN CCC[C@@H]1CN(C)CC1=O 76575041 572351624 /nfs/dbraw/zinc/35/16/24/572351624.db2.gz PVQDWARWWNRVAZ-SSDOTTSWSA-N 0 0 141.214 0.917 10 0 ACAERN COC[C@H](/C=C(/CO)OC)OC 307985721 572351657 /nfs/dbraw/zinc/35/16/57/572351657.db2.gz SOYCREGECMVNAJ-NZGHECTNSA-N 0 0 176.212 0.170 10 0 ACAERN c1coc(NC2COC2)n1 76574142 572351695 /nfs/dbraw/zinc/35/16/95/572351695.db2.gz PIMZYCYNQVUZEX-UHFFFAOYSA-N 0 0 140.142 0.485 10 0 ACAERN Cc1c(C=O)c(=O)[nH]n1C 76574120 572351707 /nfs/dbraw/zinc/35/17/07/572351707.db2.gz OHHDGPXIRONFKJ-UHFFFAOYSA-N 0 0 140.142 0.247 10 0 ACAERN CCCCOC(=O)[C@H](O)[C@H](O)CC 238220181 572351787 /nfs/dbraw/zinc/35/17/87/572351787.db2.gz BQZNCOQCTGRPSF-HTQZYQBOSA-N 0 0 190.239 0.462 10 0 ACAERN CONC(=O)[C@H](CO)C(C)(C)C 307987989 572351796 /nfs/dbraw/zinc/35/17/96/572351796.db2.gz RVVWWRVDGFWBOJ-LURJTMIESA-N 0 0 175.228 0.319 10 0 ACAERN O=C1CC[C@@H]2OC[C@@H]2C1 76571342 572351808 /nfs/dbraw/zinc/35/18/08/572351808.db2.gz HLBQIMYXBYWYBN-FSPLSTOPSA-N 0 0 126.155 0.754 10 0 ACAERN Cc1noc(CCO)c1N 76575301 572351842 /nfs/dbraw/zinc/35/18/42/572351842.db2.gz DCVRSIQGLYUDKP-UHFFFAOYSA-N 0 0 142.158 0.100 10 0 ACAERN NOc1cccc(O)c1 76571143 572351945 /nfs/dbraw/zinc/35/19/45/572351945.db2.gz QPCUUULDJXXUEP-UHFFFAOYSA-N 0 0 125.127 0.645 10 0 ACAERN O=C1COCc2occc21 76573570 572351988 /nfs/dbraw/zinc/35/19/88/572351988.db2.gz ANOWHSQAKVCORQ-UHFFFAOYSA-N 0 0 138.122 0.993 10 0 ACAERN Cc1noc2c1NCC2 76571059 572352041 /nfs/dbraw/zinc/35/20/41/572352041.db2.gz MHEIIAKGCGKZNJ-UHFFFAOYSA-N 0 0 124.143 0.951 10 0 ACAERN CCC[C@H]1CN(C)CC1=O 76575044 572352113 /nfs/dbraw/zinc/35/21/13/572352113.db2.gz PVQDWARWWNRVAZ-ZETCQYMHSA-N 0 0 141.214 0.917 10 0 ACAERN O[C@@H]1CC[C@@H]2OC[C@H]2C1 76572083 572352187 /nfs/dbraw/zinc/35/21/87/572352187.db2.gz JMESNYVVSRAGKJ-QYNIQEEDSA-N 0 0 128.171 0.546 10 0 ACAERN NC1=NC(=O)C2(CC2)S1 76575320 572352190 /nfs/dbraw/zinc/35/21/90/572352190.db2.gz VALVGSFIMXHSQU-UHFFFAOYSA-N 0 0 142.183 0.107 10 0 ACAERN O[C@@H]1CC[C@@H]2OCC[C@@H]21 140924680 572352193 /nfs/dbraw/zinc/35/21/93/572352193.db2.gz PFGAMOWXKUIQIK-QYNIQEEDSA-N 0 0 128.171 0.546 10 0 ACAERN C[C@@H](O)C[C@@H]1CCC1=O 76572056 572352196 /nfs/dbraw/zinc/35/21/96/572352196.db2.gz NFVZNZJQHILIER-RITPCOANSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@@H](O)C[C@@H]1CC1=O 76570454 572352209 /nfs/dbraw/zinc/35/22/09/572352209.db2.gz XSDQQBZKMRQJNP-RFZPGFLSSA-N 0 0 114.144 0.346 10 0 ACAERN 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CZGFMDIDUUVSFV-UHFFFAOYSA-N 0 0 152.153 0.145 10 0 ACAERN CC[C@H](O)C(=O)NCCC(C)C 307988902 572354417 /nfs/dbraw/zinc/35/44/17/572354417.db2.gz SFOWTSSEVAJPKY-QMMMGPOBSA-N 0 0 173.256 0.920 10 0 ACAERN CCCn1c(SC)nc(N)cc1=O 140989373 572354483 /nfs/dbraw/zinc/35/44/83/572354483.db2.gz ROBPFSSUKXNKHL-UHFFFAOYSA-N 0 0 199.279 0.957 10 0 ACAERN Nc1c[nH]n2c(C=O)cnc12 76577963 572354497 /nfs/dbraw/zinc/35/44/97/572354497.db2.gz AFJUCVMRWRNUEH-UHFFFAOYSA-N 0 0 150.141 0.057 10 0 ACAERN C=CC1=CN2C(=O)[C@H](N)[C@@H]2SC1 140909458 572354528 /nfs/dbraw/zinc/35/45/28/572354528.db2.gz AVLZCWIKPYDJRG-XPUUQOCRSA-N 0 0 182.248 0.299 10 0 ACAERN CONCc1cnc([C@@H](C)O)s1 307988623 572354537 /nfs/dbraw/zinc/35/45/37/572354537.db2.gz SFGNCPUDJPARCJ-RXMQYKEDSA-N 0 0 188.252 0.847 10 0 ACAERN Cc1cc2c(n1C)C(=O)NC2 76578032 572354568 /nfs/dbraw/zinc/35/45/68/572354568.db2.gz KKSZSOGHSLDPCP-UHFFFAOYSA-N 0 0 150.181 0.577 10 0 ACAERN C=C/C=C\CCNCC(=O)OC 713694323 572354577 /nfs/dbraw/zinc/35/45/77/572354577.db2.gz LRAYMKMASZNOQI-PLNGDYQASA-N 0 0 169.224 0.881 10 0 ACAERN Cn1ccc2c1COCC2=O 76578159 572354622 /nfs/dbraw/zinc/35/46/22/572354622.db2.gz MWYAUHYTYIXJET-UHFFFAOYSA-N 0 0 151.165 0.738 10 0 ACAERN CC[C@@H](O)C(=O)NCCC(C)C 307988901 572354650 /nfs/dbraw/zinc/35/46/50/572354650.db2.gz SFOWTSSEVAJPKY-MRVPVSSYSA-N 0 0 173.256 0.920 10 0 ACAERN CCc1nnnn1CC[C@@H](C)F 307989097 572354709 /nfs/dbraw/zinc/35/47/09/572354709.db2.gz SLONAURNCFYTRR-ZCFIWIBFSA-N 0 0 172.207 0.984 10 0 ACAERN O=[S@]1CCC[C@@H](O)CC1 76577729 572354715 /nfs/dbraw/zinc/35/47/15/572354715.db2.gz KNJJFVBFFZNVRP-HZGVNTEJSA-N 0 0 148.227 0.280 10 0 ACAERN CCc1nnnn1CC[C@H](C)F 307989096 572354718 /nfs/dbraw/zinc/35/47/18/572354718.db2.gz SLONAURNCFYTRR-LURJTMIESA-N 0 0 172.207 0.984 10 0 ACAERN C=CC1=CN2C(=O)[C@@H](N)[C@@H]2SC1 140909642 572354723 /nfs/dbraw/zinc/35/47/23/572354723.db2.gz AVLZCWIKPYDJRG-SVRRBLITSA-N 0 0 182.248 0.299 10 0 ACAERN O=[S@@]1CCC[C@@H](CO)C1 76577757 572354731 /nfs/dbraw/zinc/35/47/31/572354731.db2.gz SPOXMVHNEORUIR-RCOVLWMOSA-N 0 0 148.227 0.137 10 0 ACAERN Cc1[nH]nc2c1C(=O)CNC2 76578182 572354746 /nfs/dbraw/zinc/35/47/46/572354746.db2.gz HOFAHKDETSXRJX-UHFFFAOYSA-N 0 0 151.169 0.004 10 0 ACAERN Cc1c[nH]c2nc(C=O)cn12 76577810 572355658 /nfs/dbraw/zinc/35/56/58/572355658.db2.gz ADAFMLPMKHTAJG-UHFFFAOYSA-N 0 0 149.153 0.783 10 0 ACAERN O=[S@@]1CCC[C@@H](O)CC1 76577737 572354766 /nfs/dbraw/zinc/35/47/66/572354766.db2.gz KNJJFVBFFZNVRP-MUWHJKNJSA-N 0 0 148.227 0.280 10 0 ACAERN NC(=O)CCCC[C@H]1CCC(=O)N1 238642690 572354775 /nfs/dbraw/zinc/35/47/75/572354775.db2.gz WNOAOAHCKISNBT-ZETCQYMHSA-N 0 0 184.239 0.311 10 0 ACAERN CC1=C[C@@H]1/C=C\C(=O)NCCO 307988825 572354819 /nfs/dbraw/zinc/35/48/19/572354819.db2.gz UZPLSNQPWGGHBR-KZUAUGPASA-N 0 0 167.208 0.227 10 0 ACAERN O=S1CCC(CO)CC1 76577723 572354838 /nfs/dbraw/zinc/35/48/38/572354838.db2.gz DZRFVPKLYFEYOZ-UHFFFAOYSA-N 0 0 148.227 0.137 10 0 ACAERN C[C@H](O)C[C@@H]1SCC1=O 76577246 572354861 /nfs/dbraw/zinc/35/48/61/572354861.db2.gz NKPQMKYYXYHCJY-NJGYIYPDSA-N 0 0 146.211 0.442 10 0 ACAERN O=C1CCS[C@H]1CCO 76577258 572354901 /nfs/dbraw/zinc/35/49/01/572354901.db2.gz AQPQQEMTDRBWDP-LURJTMIESA-N 0 0 146.211 0.443 10 0 ACAERN NC(=O)CCC[C@H]1CC[C@H](C(N)=O)C1 238644258 572354913 /nfs/dbraw/zinc/35/49/13/572354913.db2.gz KYCNEBYDRQRDQF-YUMQZZPRSA-N 0 0 198.266 0.544 10 0 ACAERN Cc1c(C=O)nc2n1CCC2 76578024 572354964 /nfs/dbraw/zinc/35/49/64/572354964.db2.gz BSXAGEJDKWHWCR-UHFFFAOYSA-N 0 0 150.181 0.950 10 0 ACAERN O=C(CCCO)NC(=O)C1CCC1 238648027 572354971 /nfs/dbraw/zinc/35/49/71/572354971.db2.gz ITCZJXCDFYGXJF-UHFFFAOYSA-N 0 0 185.223 0.202 10 0 ACAERN NC(=O)CCCC[C@@H]1CCCC(=O)N1 238642589 572355093 /nfs/dbraw/zinc/35/50/93/572355093.db2.gz XWRIRACLJDYYFH-MRVPVSSYSA-N 0 0 198.266 0.701 10 0 ACAERN OCCO[C@@H](CCO)c1ccoc1 238643972 572355107 /nfs/dbraw/zinc/35/51/07/572355107.db2.gz LJHIMLDSGOFION-VIFPVBQESA-N 0 0 186.207 0.712 10 0 ACAERN C[C@H]1C(=O)NC(=O)N(C)[C@@H]1F 140938781 572355109 /nfs/dbraw/zinc/35/51/09/572355109.db2.gz FTMINDFNKOHTSN-DMTCNVIQSA-N 0 0 160.148 0.100 10 0 ACAERN O=C([O-])c1c[nH+]c2[nH]ccn12 76578115 572356719 /nfs/dbraw/zinc/35/67/19/572356719.db2.gz ZSLPOHJOMHATQP-UHFFFAOYSA-N 0 0 151.125 0.361 10 0 ACAERN NC(=O)CCC[C@@H]1CC[C@H](C(N)=O)C1 238644009 572355162 /nfs/dbraw/zinc/35/51/62/572355162.db2.gz KYCNEBYDRQRDQF-SFYZADRCSA-N 0 0 198.266 0.544 10 0 ACAERN O=[S@@]1CC[C@H](CCO)C1 76577775 572355186 /nfs/dbraw/zinc/35/51/86/572355186.db2.gz ODFOPYGFIPKZFL-RCOVLWMOSA-N 0 0 148.227 0.137 10 0 ACAERN C/C=C/OC[C@H](C)O 140944527 572355241 /nfs/dbraw/zinc/35/52/41/572355241.db2.gz RSVARKDBVWBOGJ-YUDCMIJISA-N 0 0 116.160 0.917 10 0 ACAERN Cn1cc2c(n1)CC(=O)CC2 76578045 572355313 /nfs/dbraw/zinc/35/53/13/572355313.db2.gz UNTXHIPNYXLNPG-UHFFFAOYSA-N 0 0 150.181 0.478 10 0 ACAERN CC[C@H](O)[C@@H](C)[N@@H+]1CCO[C@H](C)C1 44118747 572355339 /nfs/dbraw/zinc/35/53/39/572355339.db2.gz TYWQVJPFGBRKSX-BBBLOLIVSA-N 0 0 187.283 0.867 10 0 ACAERN CC[C@]1(C)CC[C@H](C(=O)[O-])[NH2+]1 76592354 572362689 /nfs/dbraw/zinc/36/26/89/572362689.db2.gz HGCTXSPDCWAVKF-HTRCEHHLSA-N 0 0 157.213 0.992 10 0 ACAERN O=[S@@]1CCC[C@H](O)CC1 76577734 572355400 /nfs/dbraw/zinc/35/54/00/572355400.db2.gz KNJJFVBFFZNVRP-RCOVLWMOSA-N 0 0 148.227 0.280 10 0 ACAERN Cn1ccc2c1C(=O)CNC2 76578027 572355404 /nfs/dbraw/zinc/35/54/04/572355404.db2.gz ATVUJEICNOLSIA-UHFFFAOYSA-N 0 0 150.181 0.311 10 0 ACAERN CONCc1cnc([C@H](C)O)s1 307988627 572355406 /nfs/dbraw/zinc/35/54/06/572355406.db2.gz SFGNCPUDJPARCJ-YFKPBYRVSA-N 0 0 188.252 0.847 10 0 ACAERN O=C1Oc2ncccc2N[C@H]1CCO 140966286 572355421 /nfs/dbraw/zinc/35/54/21/572355421.db2.gz SBLALRWJMMBRFX-ZETCQYMHSA-N 0 0 194.190 0.164 10 0 ACAERN O=[S@]1CCC[C@@H](CO)C1 76577747 572355450 /nfs/dbraw/zinc/35/54/50/572355450.db2.gz SPOXMVHNEORUIR-IMTBSYHQSA-N 0 0 148.227 0.137 10 0 ACAERN CC1(C)CC(=O)C[C@](C)(O)C1=O 140928365 572355498 /nfs/dbraw/zinc/35/54/98/572355498.db2.gz MNRBKVVWNKRFFF-VIFPVBQESA-N 0 0 170.208 0.696 10 0 ACAERN C[C@@H]([C@@H](C)O)[N@@H+]1CCO[C@H](C)C1 44118902 572355553 /nfs/dbraw/zinc/35/55/53/572355553.db2.gz GLHVFEXHHCJVLG-HRDYMLBCSA-N 0 0 173.256 0.476 10 0 ACAERN Cc1nc2c([nH]1)CNCC2=O 76578178 572355582 /nfs/dbraw/zinc/35/55/82/572355582.db2.gz NNQJQIJJNRAAMX-UHFFFAOYSA-N 0 0 151.169 0.004 10 0 ACAERN CSc1ccc(=O)[nH]n1 140905355 572355583 /nfs/dbraw/zinc/35/55/83/572355583.db2.gz FALGRFORCYCYQH-UHFFFAOYSA-N 0 0 142.183 0.904 10 0 ACAERN Cn1cnc2c1cc(N)n2C 76578068 572355593 /nfs/dbraw/zinc/35/55/93/572355593.db2.gz DZSJQKNAKHHAPV-UHFFFAOYSA-N 0 0 150.185 0.494 10 0 ACAERN O=[S@]1CCC[C@H](O)CC1 76577727 572355651 /nfs/dbraw/zinc/35/56/51/572355651.db2.gz KNJJFVBFFZNVRP-IMTBSYHQSA-N 0 0 148.227 0.280 10 0 ACAERN Nc1cc(=O)[nH]c(-c2nccs2)n1 140948617 572356119 /nfs/dbraw/zinc/35/61/19/572356119.db2.gz NELIBGLVFPUGTA-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN Cc1cc(N(C)CCO)on1 140936246 572355663 /nfs/dbraw/zinc/35/56/63/572355663.db2.gz UHTVNWOSZQJUDK-UHFFFAOYSA-N 0 0 156.185 0.412 10 0 ACAERN Cc1cc2c(o1)CNCC2=O 76578167 572355726 /nfs/dbraw/zinc/35/57/26/572355726.db2.gz OGJXOXYVRQXYGE-UHFFFAOYSA-N 0 0 151.165 0.874 10 0 ACAERN Cn1cc2c(c1C=O)OCC2 76578155 572355741 /nfs/dbraw/zinc/35/57/41/572355741.db2.gz HWSXONRNAKWARC-UHFFFAOYSA-N 0 0 151.165 0.773 10 0 ACAERN O=[S@]1CC[C@@H](CCO)C1 76577765 572355775 /nfs/dbraw/zinc/35/57/75/572355775.db2.gz ODFOPYGFIPKZFL-HZGVNTEJSA-N 0 0 148.227 0.137 10 0 ACAERN C[C@H](O)C[C@H]1OCCC1=O 76576520 572355789 /nfs/dbraw/zinc/35/57/89/572355789.db2.gz FSPBOOQMFKGRJM-CAHLUQPWSA-N 0 0 144.170 0.115 10 0 ACAERN CCC[C@H](O)N1CCCC1=O 140939444 572355794 /nfs/dbraw/zinc/35/57/94/572355794.db2.gz WHBOHVLBTLIVKT-ZETCQYMHSA-N 0 0 157.213 0.727 10 0 ACAERN O=C1CC[C@@H](/C=C/CCCCO)N1 238649464 572355796 /nfs/dbraw/zinc/35/57/96/572355796.db2.gz FYNJUXAQTPXKLX-HYYFJVDXSA-N 0 0 183.251 0.984 10 0 ACAERN Cn1cc2c(c1)C(=O)CNC2 76578039 572355847 /nfs/dbraw/zinc/35/58/47/572355847.db2.gz SEJSYBFRRSQZOH-UHFFFAOYSA-N 0 0 150.181 0.311 10 0 ACAERN Cc1nn(C)c2c1NC(=O)C2 76578188 572355895 /nfs/dbraw/zinc/35/58/95/572355895.db2.gz SITSPVVCFFGQLT-UHFFFAOYSA-N 0 0 151.169 0.223 10 0 ACAERN CCONCc1nc(C)nn1C 689531516 572355947 /nfs/dbraw/zinc/35/59/47/572355947.db2.gz LYYWMGILYYZZRW-UHFFFAOYSA-N 0 0 170.216 0.165 10 0 ACAERN COC1(C2=N[C@@H](C)C(=O)N2)CCCC1 234695915 572355970 /nfs/dbraw/zinc/35/59/70/572355970.db2.gz OGRABCDIUPEBKF-ZETCQYMHSA-N 0 0 196.250 0.862 10 0 ACAERN O=C1CCCO[C@H]1CCO 76576562 572356004 /nfs/dbraw/zinc/35/60/04/572356004.db2.gz XAZGEFNMNRHTLQ-ZETCQYMHSA-N 0 0 144.170 0.117 10 0 ACAERN COc1cccnc1[C@@H](O)[C@@H](C)O 235017530 572356012 /nfs/dbraw/zinc/35/60/12/572356012.db2.gz IGULOWIEKWOCHL-MUWHJKNJSA-N 0 0 183.207 0.504 10 0 ACAERN CC(C)[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])O1 87044547 572356018 /nfs/dbraw/zinc/35/60/18/572356018.db2.gz YQQIKXRWXQEKDX-JGVFFNPUSA-N 0 0 187.239 0.617 10 0 ACAERN Cc1nc(C=O)n2c1CCC2 76578015 572356022 /nfs/dbraw/zinc/35/60/22/572356022.db2.gz WKOYAAXFBSGDCH-UHFFFAOYSA-N 0 0 150.181 0.950 10 0 ACAERN O=C1CC[C@H](/C=C/CCCCO)N1 238649525 572356053 /nfs/dbraw/zinc/35/60/53/572356053.db2.gz FYNJUXAQTPXKLX-SGRBOOSSSA-N 0 0 183.251 0.984 10 0 ACAERN C[C@@H](O)C[C@@H]1SCC1=O 76577250 572356161 /nfs/dbraw/zinc/35/61/61/572356161.db2.gz NKPQMKYYXYHCJY-XINAWCOVSA-N 0 0 146.211 0.442 10 0 ACAERN O=C1CCCO[C@@H]1CCO 76576565 572356192 /nfs/dbraw/zinc/35/61/92/572356192.db2.gz XAZGEFNMNRHTLQ-SSDOTTSWSA-N 0 0 144.170 0.117 10 0 ACAERN CC(C)[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])O1 87044551 572356194 /nfs/dbraw/zinc/35/61/94/572356194.db2.gz YQQIKXRWXQEKDX-YUMQZZPRSA-N 0 0 187.239 0.617 10 0 ACAERN C[C@@H](O)C[C@H]1OCCC1=O 76576523 572356232 /nfs/dbraw/zinc/35/62/32/572356232.db2.gz FSPBOOQMFKGRJM-IYSWYEEDSA-N 0 0 144.170 0.115 10 0 ACAERN O=[S@]1CCC[C@H](CO)C1 76577741 572356361 /nfs/dbraw/zinc/35/63/61/572356361.db2.gz SPOXMVHNEORUIR-HZGVNTEJSA-N 0 0 148.227 0.137 10 0 ACAERN C[C@@H](O)C[C@@H]1OCCC1=O 76576531 572356458 /nfs/dbraw/zinc/35/64/58/572356458.db2.gz FSPBOOQMFKGRJM-VDTYLAMSSA-N 0 0 144.170 0.115 10 0 ACAERN C=C/C=C/CCNCC(=O)OC 713694325 572356461 /nfs/dbraw/zinc/35/64/61/572356461.db2.gz LRAYMKMASZNOQI-SNAWJCMRSA-N 0 0 169.224 0.881 10 0 ACAERN [NH3+][C@H](CCCc1cncnc1)C(=O)[O-] 238667087 572356481 /nfs/dbraw/zinc/35/64/81/572356481.db2.gz IVIDFAOWZZOPGX-MRVPVSSYSA-N 0 0 195.222 0.211 10 0 ACAERN CN(N)Cc1ccccn1 44126074 572356485 /nfs/dbraw/zinc/35/64/85/572356485.db2.gz CVXSRERHVQVWIY-UHFFFAOYSA-N 0 0 137.186 0.387 10 0 ACAERN CC(=O)NC(=O)Nc1ccccc1N 140910032 572356504 /nfs/dbraw/zinc/35/65/04/572356504.db2.gz DBKGQATVTPVKHI-UHFFFAOYSA-N 0 0 193.206 0.937 10 0 ACAERN C[C@@H]1CC[C@@H](CO)C(=O)C1 140989873 572356511 /nfs/dbraw/zinc/35/65/11/572356511.db2.gz ANBZIUDFAYRNTM-RQJHMYQMSA-N 0 0 142.198 0.984 10 0 ACAERN O=C([O-])C(=O)CCC[C@@H]1CCCC[NH2+]1 238667539 572356538 /nfs/dbraw/zinc/35/65/38/572356538.db2.gz WLAXZKOXUDVVQF-QMMMGPOBSA-N 0 0 199.250 0.953 10 0 ACAERN CC(C)[C@H](O)/C=C/CN1CCOCC1 238220339 572356581 /nfs/dbraw/zinc/35/65/81/572356581.db2.gz RYZHVWNBGXPZMF-PGLGOXFNSA-N 0 0 199.294 0.892 10 0 ACAERN N[C@H](CCO)C(=O)Oc1ccccc1 238668207 572356644 /nfs/dbraw/zinc/35/66/44/572356644.db2.gz OVWNOTZAWPDQQG-SECBINFHSA-N 0 0 195.218 0.302 10 0 ACAERN O=[S@@]1CC[C@@H](CCO)C1 76577762 572356669 /nfs/dbraw/zinc/35/66/69/572356669.db2.gz ODFOPYGFIPKZFL-MUWHJKNJSA-N 0 0 148.227 0.137 10 0 ACAERN COC1(C2=N[C@@H](C)C(=O)N2)CCC1 234695866 572356676 /nfs/dbraw/zinc/35/66/76/572356676.db2.gz WSRLCKYIKVKSPW-LURJTMIESA-N 0 0 182.223 0.472 10 0 ACAERN OCCCCc1cnn2cnnc2c1 238666929 572356763 /nfs/dbraw/zinc/35/67/63/572356763.db2.gz PYTINJDEBDMXJV-UHFFFAOYSA-N 0 0 192.222 0.439 10 0 ACAERN C[C@@H](O)C[C@H]1SCC1=O 76577243 572356715 /nfs/dbraw/zinc/35/67/15/572356715.db2.gz NKPQMKYYXYHCJY-INEUFUBQSA-N 0 0 146.211 0.442 10 0 ACAERN CC[N@@H+]1C[C@H](CCO)N(C)C[C@H]1C 250311336 572356728 /nfs/dbraw/zinc/35/67/28/572356728.db2.gz LXHXLQSVWJRJBL-ZJUUUORDSA-N 0 0 186.299 0.393 10 0 ACAERN CC[N@@H+]1C[C@@H](CCO)N(C)C[C@H]1C 250311335 572356781 /nfs/dbraw/zinc/35/67/81/572356781.db2.gz LXHXLQSVWJRJBL-NXEZZACHSA-N 0 0 186.299 0.393 10 0 ACAERN C/C=C/OC[C@@H](C)O 140944320 572356832 /nfs/dbraw/zinc/35/68/32/572356832.db2.gz RSVARKDBVWBOGJ-FCJGRKLLSA-N 0 0 116.160 0.917 10 0 ACAERN CCc1cn(CC)c(C(N)=O)c1N 140936121 572356858 /nfs/dbraw/zinc/35/68/58/572356858.db2.gz NAVSSOQFIVSTOA-UHFFFAOYSA-N 0 0 181.239 0.752 10 0 ACAERN C[C@H](O)C[C@@H]1OCCC1=O 76576527 572356911 /nfs/dbraw/zinc/35/69/11/572356911.db2.gz FSPBOOQMFKGRJM-FSPLSTOPSA-N 0 0 144.170 0.115 10 0 ACAERN Cn1ccn2cc(C=O)nc12 76577808 572356951 /nfs/dbraw/zinc/35/69/51/572356951.db2.gz IYEBGPDWPMXKKA-UHFFFAOYSA-N 0 0 149.153 0.485 10 0 ACAERN CN1CCn2cc(C=O)cc21 76578019 572356959 /nfs/dbraw/zinc/35/69/59/572356959.db2.gz WRYUIKJRNGHFMS-UHFFFAOYSA-N 0 0 150.181 0.750 10 0 ACAERN CCCSc1nc(N)cc(=O)n1C 140933330 572357007 /nfs/dbraw/zinc/35/70/07/572357007.db2.gz KCKBDNAUDZOQLU-UHFFFAOYSA-N 0 0 199.279 0.865 10 0 ACAERN Cn1cc(C=O)c2nc[nH]c21 76577816 572357075 /nfs/dbraw/zinc/35/70/75/572357075.db2.gz RYQWQQXPCLXVJS-UHFFFAOYSA-N 0 0 149.153 0.714 10 0 ACAERN O=[S@]1CC[C@H](CCO)C1 76577778 572357131 /nfs/dbraw/zinc/35/71/31/572357131.db2.gz ODFOPYGFIPKZFL-IMTBSYHQSA-N 0 0 148.227 0.137 10 0 ACAERN O=C(CO)[C@@H](CCO)c1ccccc1 238667995 572357159 /nfs/dbraw/zinc/35/71/59/572357159.db2.gz CXKCBCHGGRLVPJ-JTQLQIEISA-N 0 0 194.230 0.714 10 0 ACAERN [NH3+][C@H](CCNc1ccccc1)C(=O)[O-] 238667974 572357607 /nfs/dbraw/zinc/35/76/07/572357607.db2.gz YVCKRFISRMSXBP-SECBINFHSA-N 0 0 194.234 0.901 10 0 ACAERN [NH3+][C@H](CCCc1cnccn1)C(=O)[O-] 238667051 572357194 /nfs/dbraw/zinc/35/71/94/572357194.db2.gz GAFNZUXEYAKPES-MRVPVSSYSA-N 0 0 195.222 0.211 10 0 ACAERN C[C@H](O)C[C@H]1SCC1=O 76577237 572357197 /nfs/dbraw/zinc/35/71/97/572357197.db2.gz NKPQMKYYXYHCJY-UJURSFKZSA-N 0 0 146.211 0.442 10 0 ACAERN O=C([O-])C(=O)CCC[C@H]1CCCC[NH2+]1 238667563 572357203 /nfs/dbraw/zinc/35/72/03/572357203.db2.gz 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572361825 /nfs/dbraw/zinc/36/18/25/572361825.db2.gz CVYSNTWAPHQCOI-VKHMYHEASA-N 0 0 196.128 0.347 10 0 ACAERN COC(=O)c1cc[nH]c1CNO 307997758 572361834 /nfs/dbraw/zinc/36/18/34/572361834.db2.gz DGSSMQYZNNCVEM-UHFFFAOYSA-N 0 0 170.168 0.280 10 0 ACAERN CC[C@@H]1C(=O)NN[C@H]1c1cnccn1 714385814 572361930 /nfs/dbraw/zinc/36/19/30/572361930.db2.gz NNHKMJQRZADLAV-POYBYMJQSA-N 0 0 192.222 0.178 10 0 ACAERN CC[C@]1(C)CC[C@@H](C(=O)[O-])[NH2+]1 76592359 572362000 /nfs/dbraw/zinc/36/20/00/572362000.db2.gz HGCTXSPDCWAVKF-POYBYMJQSA-N 0 0 157.213 0.992 10 0 ACAERN Cc1cc2c(cn1)C(N)=NC2=O 141000144 572363842 /nfs/dbraw/zinc/36/38/42/572363842.db2.gz LWCLQPIWZOWLCL-UHFFFAOYSA-N 0 0 161.164 0.249 10 0 ACAERN O=C1COCc2snnc21 76591428 572363843 /nfs/dbraw/zinc/36/38/43/572363843.db2.gz UODQCDSBHMMXOP-UHFFFAOYSA-N 0 0 156.166 0.251 10 0 ACAERN CC[C@H]1C(=O)NN[C@@H]1c1cnccn1 714385815 572362104 /nfs/dbraw/zinc/36/21/04/572362104.db2.gz NNHKMJQRZADLAV-SVRRBLITSA-N 0 0 192.222 0.178 10 0 ACAERN NC(=O)Nc1c(N)cccc1O 141012125 572362109 /nfs/dbraw/zinc/36/21/09/572362109.db2.gz RMFGWLPGWZGXON-UHFFFAOYSA-N 0 0 167.168 0.465 10 0 ACAERN C[C@H](O)C[C@H]1OCCCC1=O 76592973 572362118 /nfs/dbraw/zinc/36/21/18/572362118.db2.gz NJLZCSLJHPWDSF-POYBYMJQSA-N 0 0 158.197 0.505 10 0 ACAERN CCn1cnc([C@H](O)COC)c1 307998093 572362173 /nfs/dbraw/zinc/36/21/73/572362173.db2.gz DUCWQGCBEYCBKE-MRVPVSSYSA-N 0 0 170.212 0.583 10 0 ACAERN CC[C@@H](CO)NC(=O)NCCF 307997328 572362176 /nfs/dbraw/zinc/36/21/76/572362176.db2.gz XCBYELIGWWAXOQ-LURJTMIESA-N 0 0 178.207 0.026 10 0 ACAERN CC[N@H+](CC(=O)[N-]OC)C(C)C 307997033 572362196 /nfs/dbraw/zinc/36/21/96/572362196.db2.gz WVDCEXDFXLGPBK-UHFFFAOYSA-N 0 0 174.244 0.394 10 0 ACAERN CCC(=O)OC1C=CC(=O)N1C(C)=O 238220722 572362244 /nfs/dbraw/zinc/36/22/44/572362244.db2.gz HIHNSFDOPSABJE-QMMMGPOBSA-N 0 0 197.190 0.211 10 0 ACAERN CCCC[C@@H](CO)C(=O)OC 87109600 572362315 /nfs/dbraw/zinc/36/23/15/572362315.db2.gz MSOJZJGAQMULQU-ZETCQYMHSA-N 0 0 160.213 0.958 10 0 ACAERN CCCC[C@H](C)[C@@H](O)[C@@H](O)CO 307997140 572362318 /nfs/dbraw/zinc/36/23/18/572362318.db2.gz CPJKCRJPOMEYDV-XHNCKOQMSA-N 0 0 176.256 0.527 10 0 ACAERN CSc1c(C)nc[nH]c1=O 76591606 572362376 /nfs/dbraw/zinc/36/23/76/572362376.db2.gz VXZPXGLWEXICCW-UHFFFAOYSA-N 0 0 156.210 0.800 10 0 ACAERN COCC(=O)N[C@H]1CC[C@H]1SC 307997507 572362590 /nfs/dbraw/zinc/36/25/90/572362590.db2.gz XIGNKPTWRJXPRT-NKWVEPMBSA-N 0 0 189.280 0.643 10 0 ACAERN C[C@H](O)C[C@@H]1OCCCC1=O 76592979 572362591 /nfs/dbraw/zinc/36/25/91/572362591.db2.gz NJLZCSLJHPWDSF-XPUUQOCRSA-N 0 0 158.197 0.505 10 0 ACAERN CCn1cnc([C@@H](O)COC)c1 307998094 572362603 /nfs/dbraw/zinc/36/26/03/572362603.db2.gz DUCWQGCBEYCBKE-QMMMGPOBSA-N 0 0 170.212 0.583 10 0 ACAERN C[C@@H](O)C[C@H]1CCOCC1=O 76592990 572362637 /nfs/dbraw/zinc/36/26/37/572362637.db2.gz XWLDXDSVYUJONB-RNFRBKRXSA-N 0 0 158.197 0.363 10 0 ACAERN CCNC(=O)N(CC)C[C@@H](C)O 307997412 572362732 /nfs/dbraw/zinc/36/27/32/572362732.db2.gz XCGNCXPCEMXSIB-SSDOTTSWSA-N 0 0 174.244 0.419 10 0 ACAERN CC1(C)CC[NH2+][C@H]1CC(=O)[O-] 76592259 572362807 /nfs/dbraw/zinc/36/28/07/572362807.db2.gz WEVXKYCJUPSHNO-LURJTMIESA-N 0 0 157.213 0.849 10 0 ACAERN N=C1c2ccccc2C(=O)N1CO 141009071 572362913 /nfs/dbraw/zinc/36/29/13/572362913.db2.gz KISPGSGGRVRYJF-UHFFFAOYSA-N 0 0 176.175 0.418 10 0 ACAERN C[C@@H]1CC(=O)[C@@H](CCO)CO1 76592997 572362937 /nfs/dbraw/zinc/36/29/37/572362937.db2.gz YADUSUYSRJYLEZ-RQJHMYQMSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@@H](O)C[C@H]1OCCCC1=O 76592976 572362945 /nfs/dbraw/zinc/36/29/45/572362945.db2.gz NJLZCSLJHPWDSF-HTRCEHHLSA-N 0 0 158.197 0.505 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)N(C)C 307997028 572362949 /nfs/dbraw/zinc/36/29/49/572362949.db2.gz WVBFOOBNYOTHML-SSDOTTSWSA-N 0 0 174.244 0.371 10 0 ACAERN COCCNC(=O)/C=C\C(C)C 307997183 572362953 /nfs/dbraw/zinc/36/29/53/572362953.db2.gz WYFWDHPDMFEINT-PLNGDYQASA-N 0 0 171.240 0.961 10 0 ACAERN C#CCON=Cc1nccn1C 388417660 572362991 /nfs/dbraw/zinc/36/29/91/572362991.db2.gz FWZSLOHFBJBVCG-UHFFFAOYSA-N 0 0 163.180 0.404 10 0 ACAERN COCC(=O)N[C@@H]1CC[C@@H]1SC 307997509 572363063 /nfs/dbraw/zinc/36/30/63/572363063.db2.gz XIGNKPTWRJXPRT-RQJHMYQMSA-N 0 0 189.280 0.643 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]CCC12CC2 76590640 572363083 /nfs/dbraw/zinc/36/30/83/572363083.db2.gz NBSABLYMKMNZOK-LURJTMIESA-N 0 0 155.197 0.461 10 0 ACAERN CC(=O)C(CCO)C(C)=O 141028879 572363095 /nfs/dbraw/zinc/36/30/95/572363095.db2.gz LLSRCBNVHDMADI-UHFFFAOYSA-N 0 0 144.170 0.163 10 0 ACAERN [NH3+]C[C@H](Sc1ccncc1)C(=O)[O-] 87111175 572363133 /nfs/dbraw/zinc/36/31/33/572363133.db2.gz SXIDKISUHNFPPB-ZETCQYMHSA-N 0 0 198.247 0.586 10 0 ACAERN CC(C)N(CCO)c1ncns1 83671384 572364596 /nfs/dbraw/zinc/36/45/96/572364596.db2.gz VJWWJKJWUUHYJM-UHFFFAOYSA-N 0 0 187.268 0.745 10 0 ACAERN Cc1nn(C)c(C)c1CON 76590658 572363339 /nfs/dbraw/zinc/36/33/39/572363339.db2.gz GQWPRYONBMQTQB-UHFFFAOYSA-N 0 0 155.201 0.427 10 0 ACAERN COCCN(N)[C@@H](C)C1CC1 87100819 572363341 /nfs/dbraw/zinc/36/33/41/572363341.db2.gz ZCVUEIBWROJTAI-ZETCQYMHSA-N 0 0 158.245 0.607 10 0 ACAERN C[C@H]1CC(=O)[C@@H](CCO)CO1 76593002 572363371 /nfs/dbraw/zinc/36/33/71/572363371.db2.gz YADUSUYSRJYLEZ-BQBZGAKWSA-N 0 0 158.197 0.363 10 0 ACAERN CCCCOC(=O)[C@]1(C)CCC(=O)N1 238220616 572363375 /nfs/dbraw/zinc/36/33/75/572363375.db2.gz SCVLHLCMZLBDSG-JTQLQIEISA-N 0 0 199.250 0.998 10 0 ACAERN CC1(C)CC[NH2+][C@@H]1CC(=O)[O-] 76592258 572363402 /nfs/dbraw/zinc/36/34/02/572363402.db2.gz WEVXKYCJUPSHNO-ZCFIWIBFSA-N 0 0 157.213 0.849 10 0 ACAERN N[C@H]1COCc2snnc21 76592221 572363430 /nfs/dbraw/zinc/36/34/30/572363430.db2.gz QZUJPVOMOPHSQQ-VKHMYHEASA-N 0 0 157.198 0.068 10 0 ACAERN O=C1CSCc2nonc21 76591424 572363596 /nfs/dbraw/zinc/36/35/96/572363596.db2.gz HSULPKGHLDKCCL-UHFFFAOYSA-N 0 0 156.166 0.499 10 0 ACAERN CC[C@@]1(C)CC[C@H](C(=O)[O-])[NH2+]1 76592356 572363672 /nfs/dbraw/zinc/36/36/72/572363672.db2.gz HGCTXSPDCWAVKF-SVRRBLITSA-N 0 0 157.213 0.992 10 0 ACAERN COCCN(N)[C@H](C)C1CC1 87100821 572363673 /nfs/dbraw/zinc/36/36/73/572363673.db2.gz ZCVUEIBWROJTAI-SSDOTTSWSA-N 0 0 158.245 0.607 10 0 ACAERN C[C@H](O)C[C@@H]1C(=O)CCN1C 76592298 572363678 /nfs/dbraw/zinc/36/36/78/572363678.db2.gz PYIPYWVOMGLOQY-NKWVEPMBSA-N 0 0 157.213 0.031 10 0 ACAERN N[C@@H]1COCc2snnc21 76592218 572363832 /nfs/dbraw/zinc/36/38/32/572363832.db2.gz QZUJPVOMOPHSQQ-GSVOUGTGSA-N 0 0 157.198 0.068 10 0 ACAERN C[C@@H](O)C[C@@H]1CCOCC1=O 76592988 572363851 /nfs/dbraw/zinc/36/38/51/572363851.db2.gz XWLDXDSVYUJONB-RQJHMYQMSA-N 0 0 158.197 0.363 10 0 ACAERN N=c1nc(N)c2sccsc1=2 141010914 572363852 /nfs/dbraw/zinc/36/38/52/572363852.db2.gz SAAWLTKIPRCMFM-UHFFFAOYSA-N 0 0 183.261 0.991 10 0 ACAERN CCOC(=O)N1CN1C(=O)OCC 308000161 572363870 /nfs/dbraw/zinc/36/38/70/572363870.db2.gz SXYFNPLGIWQQNH-UHFFFAOYSA-N 0 0 188.183 0.790 10 0 ACAERN [NH3+]C[C@@H](Sc1ccncc1)C(=O)[O-] 87111176 572363902 /nfs/dbraw/zinc/36/39/02/572363902.db2.gz SXIDKISUHNFPPB-SSDOTTSWSA-N 0 0 198.247 0.586 10 0 ACAERN CC/C=C/C(=O)N(C)S(C)(=O)=O 307999831 572363932 /nfs/dbraw/zinc/36/39/32/572363932.db2.gz YRDKNNNWLJBAKS-AATRIKPKSA-N 0 0 191.252 0.371 10 0 ACAERN CCN(C)S(=O)(=O)NC(C)(C)C 307999891 572363934 /nfs/dbraw/zinc/36/39/34/572363934.db2.gz YSUVYHBJLPMDTP-UHFFFAOYSA-N 0 0 194.300 0.571 10 0 ACAERN O=C(c1ccccc1)[C@@H](O)CO 141007648 572363948 /nfs/dbraw/zinc/36/39/48/572363948.db2.gz JOMKEHIPJGGZKN-QMMMGPOBSA-N 0 0 166.176 0.223 10 0 ACAERN CN1CCCC(=O)[C@H]1CCO 76592327 572363964 /nfs/dbraw/zinc/36/39/64/572363964.db2.gz KLHROZWZXGZDLT-SSDOTTSWSA-N 0 0 157.213 0.032 10 0 ACAERN C[C@H](O)C[C@H]1CCOCC1=O 76592989 572363997 /nfs/dbraw/zinc/36/39/97/572363997.db2.gz XWLDXDSVYUJONB-NKWVEPMBSA-N 0 0 158.197 0.363 10 0 ACAERN CCOC(=O)[C@H]1CSC(=O)C1 196912971 572364013 /nfs/dbraw/zinc/36/40/13/572364013.db2.gz RLDRIJFXXXANNZ-RXMQYKEDSA-N 0 0 174.221 0.829 10 0 ACAERN CNC(=O)Nc1c(N)cccc1O 141017908 572364040 /nfs/dbraw/zinc/36/40/40/572364040.db2.gz LVKBGWVNYXDBGI-UHFFFAOYSA-N 0 0 181.195 0.726 10 0 ACAERN C/C=C/C=C/[C@H]([NH3+])CC(=O)[O-] 44214997 572364188 /nfs/dbraw/zinc/36/41/88/572364188.db2.gz HIAPGKPCFFWGCO-RCYVNYHXSA-N 0 0 155.197 0.921 10 0 ACAERN COCC[C@H](C)N1C[C@@H](O)CO1 307999892 572364212 /nfs/dbraw/zinc/36/42/12/572364212.db2.gz GKVSYVQSPJKSHZ-JGVFFNPUSA-N 0 0 175.228 0.020 10 0 ACAERN C/C=C/[C@H]([NH3+])CC(=O)[O-] 44214993 572364245 /nfs/dbraw/zinc/36/42/45/572364245.db2.gz JIYMEWDAMJBYNZ-HRJJCQLASA-N 0 0 129.159 0.365 10 0 ACAERN CC(C)=C[C@@H]([NH3+])CC(=O)[O-] 44215106 572364259 /nfs/dbraw/zinc/36/42/59/572364259.db2.gz VOUQKCPBZRNHGM-ZCFIWIBFSA-N 0 0 143.186 0.755 10 0 ACAERN COCC[C@@H](C)N1C[C@@H](O)CO1 307999890 572364293 /nfs/dbraw/zinc/36/42/93/572364293.db2.gz GKVSYVQSPJKSHZ-HTQZYQBOSA-N 0 0 175.228 0.020 10 0 ACAERN CCCC[C@H](CO)C(=O)OC 87109601 572364309 /nfs/dbraw/zinc/36/43/09/572364309.db2.gz MSOJZJGAQMULQU-SSDOTTSWSA-N 0 0 160.213 0.958 10 0 ACAERN CC[C@H](CO)C(=O)N1CCSC1 307998854 572364312 /nfs/dbraw/zinc/36/43/12/572364312.db2.gz YAUFDKZBGQRDOB-SSDOTTSWSA-N 0 0 189.280 0.538 10 0 ACAERN COCCC(=O)N(C)CCSC 308000196 572364335 /nfs/dbraw/zinc/36/43/35/572364335.db2.gz YXGKYBWKXWYRBD-UHFFFAOYSA-N 0 0 191.296 0.844 10 0 ACAERN C[C@@H](O)COC(=O)c1cc(N)cn1C 83677428 572364356 /nfs/dbraw/zinc/36/43/56/572364356.db2.gz NUERGKCRMVOTMG-ZCFIWIBFSA-N 0 0 198.222 0.145 10 0 ACAERN CC1(C)OC[C@@H](C[C@H](O)CCO)O1 196915374 572364519 /nfs/dbraw/zinc/36/45/19/572364519.db2.gz GXUQKPWNPWNOOW-HTQZYQBOSA-N 0 0 190.239 0.271 10 0 ACAERN CC[C@@H](CO)C(=O)N1CCSC1 307998855 572364397 /nfs/dbraw/zinc/36/43/97/572364397.db2.gz YAUFDKZBGQRDOB-ZETCQYMHSA-N 0 0 189.280 0.538 10 0 ACAERN O=C1C[C@@H](O)[C@H]2CC=CC[C@@H]12 141027579 572364448 /nfs/dbraw/zinc/36/44/48/572364448.db2.gz IDSCKYJKBISPOV-XLPZGREQSA-N 0 0 152.193 0.903 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+]CC[C@H]1F 76593881 572364473 /nfs/dbraw/zinc/36/44/73/572364473.db2.gz AHZRFCWNQGXCCA-PHDIDXHHSA-N 0 0 161.176 0.409 10 0 ACAERN NC(=O)CCCNc1ncns1 83653471 572364485 /nfs/dbraw/zinc/36/44/85/572364485.db2.gz HXVWYLDUXIZVKY-UHFFFAOYSA-N 0 0 186.240 0.216 10 0 ACAERN CC[C@@H](F)CN(C)CC(=O)OC 307999545 572364491 /nfs/dbraw/zinc/36/44/91/572364491.db2.gz YLSBMGDNMVOFRD-SSDOTTSWSA-N 0 0 177.219 0.839 10 0 ACAERN C[C@@H]1CNc2ccnnc2N1C 76594875 572364523 /nfs/dbraw/zinc/36/45/23/572364523.db2.gz UATLHRIOQKTGCE-ZCFIWIBFSA-N 0 0 164.212 0.727 10 0 ACAERN CCSCC(=O)N[C@H](C)COC 307999931 572364532 /nfs/dbraw/zinc/36/45/32/572364532.db2.gz YUDJHORIMASQDV-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN O=C1C[C@@H](O)[C@H]2CC=CC[C@H]12 141027775 572364597 /nfs/dbraw/zinc/36/45/97/572364597.db2.gz IDSCKYJKBISPOV-BIIVOSGPSA-N 0 0 152.193 0.903 10 0 ACAERN CC1(C)[NH2+]C[C@H](C(=O)[O-])[C@@H]1F 76593908 572364617 /nfs/dbraw/zinc/36/46/17/572364617.db2.gz HQPAPCKILCRRMA-WHFBIAKZSA-N 0 0 161.176 0.407 10 0 ACAERN O=Cc1cnn2cc(O)ccc12 76594173 572364634 /nfs/dbraw/zinc/36/46/34/572364634.db2.gz CLGVVHMEUQDSGT-UHFFFAOYSA-N 0 0 162.148 0.852 10 0 ACAERN CC(=O)CC[C@](C)([NH3+])C(=O)[O-] 76593279 572364656 /nfs/dbraw/zinc/36/46/56/572364656.db2.gz XOSQPEHWUIJKEK-ZETCQYMHSA-N 0 0 159.185 0.158 10 0 ACAERN O=C1CC[S@](=O)CC12CC2 76593093 572364673 /nfs/dbraw/zinc/36/46/73/572364673.db2.gz QJKHLYSKIPQHPY-SNVBAGLBSA-N 0 0 158.222 0.488 10 0 ACAERN OCc1c(O)cc(O)cc1O 44198410 572364679 /nfs/dbraw/zinc/36/46/79/572364679.db2.gz ILYLHIDUURURAS-UHFFFAOYSA-N 0 0 156.137 0.296 10 0 ACAERN O=Cc1cc2cc(O)ccn2n1 76594168 572364691 /nfs/dbraw/zinc/36/46/91/572364691.db2.gz JBPDUMOAGZJJAG-UHFFFAOYSA-N 0 0 162.148 0.852 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])C1CSC1 76593942 572364714 /nfs/dbraw/zinc/36/47/14/572364714.db2.gz QCDFWNVVEKRNED-RXMQYKEDSA-N 0 0 161.226 0.022 10 0 ACAERN O=C1CCCS[C@H]1CCO 76593791 572364720 /nfs/dbraw/zinc/36/47/20/572364720.db2.gz XAZAFDBAESAFAC-ZETCQYMHSA-N 0 0 160.238 0.834 10 0 ACAERN CC[NH2+]Cc1cnc(OC)nc1 307999129 572364740 /nfs/dbraw/zinc/36/47/40/572364740.db2.gz FNVCHQCSELRWRO-UHFFFAOYSA-N 0 0 167.212 0.595 10 0 ACAERN CC[C@H](O)[C@H](C)n1cncn1 44183259 572364814 /nfs/dbraw/zinc/36/48/14/572364814.db2.gz ISPPVVXDDHQHHX-BQBZGAKWSA-N 0 0 155.201 0.610 10 0 ACAERN Cc1cnn([C@H]2COCC[C@@H]2O)c1 44186425 572364822 /nfs/dbraw/zinc/36/48/22/572364822.db2.gz QXXKKDYYVQKBEE-IUCAKERBSA-N 0 0 182.223 0.514 10 0 ACAERN O[C@@H]1CCOC[C@@H]1n1ccnc1 44180519 572364841 /nfs/dbraw/zinc/36/48/41/572364841.db2.gz SFNFLMXYZOYYIX-JGVFFNPUSA-N 0 0 168.196 0.205 10 0 ACAERN CC(C)=C[C@H]([NH3+])CC(=O)[O-] 44215103 572364860 /nfs/dbraw/zinc/36/48/60/572364860.db2.gz VOUQKCPBZRNHGM-LURJTMIESA-N 0 0 143.186 0.755 10 0 ACAERN COC(=O)CNCc1cncc(F)c1 234536985 572364869 /nfs/dbraw/zinc/36/48/69/572364869.db2.gz HRENLSQPADGNEA-UHFFFAOYSA-N 0 0 198.197 0.483 10 0 ACAERN Cc1ncc(CCON)s1 76593097 572364871 /nfs/dbraw/zinc/36/48/71/572364871.db2.gz BZZKDQFQHIFREH-UHFFFAOYSA-N 0 0 158.226 0.884 10 0 ACAERN COC(=O)COC(=O)[C@H](C)SC 307999171 572364886 /nfs/dbraw/zinc/36/48/86/572364886.db2.gz YDABORXAPIFFRN-YFKPBYRVSA-N 0 0 192.236 0.454 10 0 ACAERN O=[S@]1CCC[C@H](CO)CC1 76594431 572364919 /nfs/dbraw/zinc/36/49/19/572364919.db2.gz DTMMQLYPNCZJHI-OIBJUYFYSA-N 0 0 162.254 0.528 10 0 ACAERN COC(=O)/C(C)=C(/C)[N+](=O)[O-] 76593271 572364923 /nfs/dbraw/zinc/36/49/23/572364923.db2.gz JYNUTNJGHUDGCF-PLNGDYQASA-N 0 0 159.141 0.730 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])C1=CCCC1 44196500 572364932 /nfs/dbraw/zinc/36/49/32/572364932.db2.gz JEKUALWKSLQTDT-SSDOTTSWSA-N 0 0 155.197 0.756 10 0 ACAERN Cn1cc(N)cc1-n1cnnc1 76594514 572364954 /nfs/dbraw/zinc/36/49/54/572364954.db2.gz YOBWMHIPJPWOJE-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cc(O)cc(O)c1 44197127 572364957 /nfs/dbraw/zinc/36/49/57/572364957.db2.gz UKWNZNCAYHCDMS-QMMMGPOBSA-N 0 0 197.190 0.572 10 0 ACAERN Cn1cc(N)cc1-n1cccn1 76594271 572364962 /nfs/dbraw/zinc/36/49/62/572364962.db2.gz VTBSEQZIHTWQQY-UHFFFAOYSA-N 0 0 162.196 0.793 10 0 ACAERN Cc1cnn([C@@H]2COCC[C@H]2O)c1 44186427 572364965 /nfs/dbraw/zinc/36/49/65/572364965.db2.gz QXXKKDYYVQKBEE-RKDXNWHRSA-N 0 0 182.223 0.514 10 0 ACAERN NOc1ncnc2ccccc12 76593866 572364973 /nfs/dbraw/zinc/36/49/73/572364973.db2.gz PWOSZMWKBDDSPV-UHFFFAOYSA-N 0 0 161.164 0.882 10 0 ACAERN Cn1c(N)ccc1-n1cccn1 76594266 572364976 /nfs/dbraw/zinc/36/49/76/572364976.db2.gz HKNNGMSDJAMIHL-UHFFFAOYSA-N 0 0 162.196 0.793 10 0 ACAERN O=Cc1nc2n(n1)CCCCO2 76595820 572365010 /nfs/dbraw/zinc/36/50/10/572365010.db2.gz LDENPMXXFLKWEL-UHFFFAOYSA-N 0 0 167.168 0.263 10 0 ACAERN COC(=O)/C=C\[C@H](OC)[C@@H](C)O 307999143 572365012 /nfs/dbraw/zinc/36/50/12/572365012.db2.gz FPIYXINCAFYZLT-OMGMQQTBSA-N 0 0 174.196 0.111 10 0 ACAERN CC[C@H](O)[C@@H](C)n1cncn1 44183253 572365057 /nfs/dbraw/zinc/36/50/57/572365057.db2.gz ISPPVVXDDHQHHX-RQJHMYQMSA-N 0 0 155.201 0.610 10 0 ACAERN C[C@@H]1OCCC(=O)[C@H]1CCO 76593007 572365065 /nfs/dbraw/zinc/36/50/65/572365065.db2.gz ZEJJFHXJORXRKJ-BQBZGAKWSA-N 0 0 158.197 0.363 10 0 ACAERN COCC[C@@H](C)N1C[C@H](O)CO1 307999894 572365072 /nfs/dbraw/zinc/36/50/72/572365072.db2.gz GKVSYVQSPJKSHZ-SFYZADRCSA-N 0 0 175.228 0.020 10 0 ACAERN NOCc1cnc2ccccn12 76594447 572365080 /nfs/dbraw/zinc/36/50/80/572365080.db2.gz DGFSYAPODLUIMM-UHFFFAOYSA-N 0 0 163.180 0.725 10 0 ACAERN C[C@H]1SC[C@H](CCO)C1=O 76593778 572365127 /nfs/dbraw/zinc/36/51/27/572365127.db2.gz GHWTVJVHEFQEJZ-RITPCOANSA-N 0 0 160.238 0.689 10 0 ACAERN COC(=O)/C=C/[C@H](OC)[C@H](C)O 307999144 572365144 /nfs/dbraw/zinc/36/51/44/572365144.db2.gz FPIYXINCAFYZLT-UGLWGPHMSA-N 0 0 174.196 0.111 10 0 ACAERN Cn1cc(C=O)c2cnn(C)c21 76594482 572365197 /nfs/dbraw/zinc/36/51/97/572365197.db2.gz XPPBDEFUAIVUMO-UHFFFAOYSA-N 0 0 163.180 0.724 10 0 ACAERN O=[S@@]1CCC[C@H](CCO)C1 76594425 572365211 /nfs/dbraw/zinc/36/52/11/572365211.db2.gz PBPQDSZDTKAWBX-XCBNKYQSSA-N 0 0 162.254 0.528 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]CCC[C@H]1F 76593890 572365256 /nfs/dbraw/zinc/36/52/56/572365256.db2.gz UZIMFEBGMKQQDR-PHDIDXHHSA-N 0 0 161.176 0.409 10 0 ACAERN O=C1CCNc2cccnc2N1 76594498 572365268 /nfs/dbraw/zinc/36/52/68/572365268.db2.gz AJLXUHSMNZNGBR-UHFFFAOYSA-N 0 0 163.180 0.836 10 0 ACAERN CCNCc1noc(OCC)n1 87117489 572369336 /nfs/dbraw/zinc/36/93/36/572369336.db2.gz OKVCQTZQYMKGSJ-UHFFFAOYSA-N 0 0 171.200 0.578 10 0 ACAERN CC(C)c1[nH]c(=O)ncc1C=O 76595390 572369560 /nfs/dbraw/zinc/36/95/60/572369560.db2.gz UIIDUYNJMJHNCP-UHFFFAOYSA-N 0 0 166.180 0.706 10 0 ACAERN CN1CCc2c1cc(C=O)n2C 76594824 572365346 /nfs/dbraw/zinc/36/53/46/572365346.db2.gz XDPBJSAZKFRJCJ-UHFFFAOYSA-N 0 0 164.208 0.830 10 0 ACAERN C=Cn1cc(CNCC(=O)OC)cn1 234537099 572365356 /nfs/dbraw/zinc/36/53/56/572365356.db2.gz ZLYPDQDWBUUCIH-UHFFFAOYSA-N 0 0 195.222 0.246 10 0 ACAERN O=C1CSCC[C@@H]1CCO 76593798 572365368 /nfs/dbraw/zinc/36/53/68/572365368.db2.gz NHVMGAYRBNBPOT-LURJTMIESA-N 0 0 160.238 0.691 10 0 ACAERN CC/C=C\C(=O)N(C)S(C)(=O)=O 307999832 572365375 /nfs/dbraw/zinc/36/53/75/572365375.db2.gz YRDKNNNWLJBAKS-WAYWQWQTSA-N 0 0 191.252 0.371 10 0 ACAERN Cn1cc(N)cc1-c1cc[nH]n1 76594257 572365394 /nfs/dbraw/zinc/36/53/94/572365394.db2.gz YASYMNZXJRONFX-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN COC(=O)/C=C/[C@H](OC)[C@@H](C)O 307999146 572365401 /nfs/dbraw/zinc/36/54/01/572365401.db2.gz FPIYXINCAFYZLT-ZVCMNORXSA-N 0 0 174.196 0.111 10 0 ACAERN C[C@@H]1CCS(=O)(=O)CC1=O 76594281 572365429 /nfs/dbraw/zinc/36/54/29/572365429.db2.gz PGIORSCBUDDNFW-RXMQYKEDSA-N 0 0 162.210 0.010 10 0 ACAERN c1cc2c(o1)-n1cnnc1CN2 76594186 572365468 /nfs/dbraw/zinc/36/54/68/572365468.db2.gz SWCZTDDALMAKQJ-UHFFFAOYSA-N 0 0 162.152 0.786 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])C1CSC1 76593940 572365481 /nfs/dbraw/zinc/36/54/81/572365481.db2.gz QCDFWNVVEKRNED-YFKPBYRVSA-N 0 0 161.226 0.022 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])C1CSC1 76593945 572365486 /nfs/dbraw/zinc/36/54/86/572365486.db2.gz LUZPAGFLVSUCEU-RXMQYKEDSA-N 0 0 161.226 0.009 10 0 ACAERN Nc1ccccc1[C@@H]([NH3+])CC(=O)[O-] 44197186 572365491 /nfs/dbraw/zinc/36/54/91/572365491.db2.gz WTVCFHIGULOMBV-QMMMGPOBSA-N 0 0 180.207 0.743 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]2CCC=C[C@H]2[NH2+]1 39423026 572365503 /nfs/dbraw/zinc/36/55/03/572365503.db2.gz ZYJLQIFSQDFEQU-RNJXMRFFSA-N 0 0 167.208 0.768 10 0 ACAERN CC1(C)[NH2+]C[C@H](C(=O)[O-])[C@H]1F 76593905 572365512 /nfs/dbraw/zinc/36/55/12/572365512.db2.gz HQPAPCKILCRRMA-CRCLSJGQSA-N 0 0 161.176 0.407 10 0 ACAERN Cn1cc2c(n1)CSCC2=O 76596518 572369918 /nfs/dbraw/zinc/36/99/18/572369918.db2.gz PMTPNYAKYFTCLE-UHFFFAOYSA-N 0 0 168.221 0.850 10 0 ACAERN Cn1cc(N)cc1-n1ccnc1 76594278 572365584 /nfs/dbraw/zinc/36/55/84/572365584.db2.gz QXZHDLINEDXXMS-UHFFFAOYSA-N 0 0 162.196 0.793 10 0 ACAERN C[C@H](O)[C@H](C)n1cncn1 44183120 572365585 /nfs/dbraw/zinc/36/55/85/572365585.db2.gz IOYWIWIQKSABIB-WDSKDSINSA-N 0 0 141.174 0.220 10 0 ACAERN Cn1ccc(N)c1-c1cn[nH]c1 76594262 572365598 /nfs/dbraw/zinc/36/55/98/572365598.db2.gz KYTNNJQTOATYCX-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN Cn1cc(C=O)c2ncncc21 76593874 572365606 /nfs/dbraw/zinc/36/56/06/572365606.db2.gz HGDKBMKSJQYASE-UHFFFAOYSA-N 0 0 161.164 0.781 10 0 ACAERN Cc1n[nH]cc1N1CC[C@@H](O)C1 76596006 572370815 /nfs/dbraw/zinc/37/08/15/572370815.db2.gz TVRCMIHZEOTIKC-SSDOTTSWSA-N 0 0 167.212 0.289 10 0 ACAERN COc1ncc(OC)c(C=O)n1 76596391 572370970 /nfs/dbraw/zinc/37/09/70/572370970.db2.gz DDPDVGGGEHQATK-UHFFFAOYSA-N 0 0 168.152 0.306 10 0 ACAERN C[C@H](O)COC(=O)c1cc(N)cn1C 83677425 572365662 /nfs/dbraw/zinc/36/56/62/572365662.db2.gz NUERGKCRMVOTMG-LURJTMIESA-N 0 0 198.222 0.145 10 0 ACAERN O=C1CC[S@@](=O)CC12CC2 76593090 572365673 /nfs/dbraw/zinc/36/56/73/572365673.db2.gz QJKHLYSKIPQHPY-JTQLQIEISA-N 0 0 158.222 0.488 10 0 ACAERN Cc1cc2c(n1C)C(=O)NCC2 76594816 572365676 /nfs/dbraw/zinc/36/56/76/572365676.db2.gz NBNYCIQAUZZQHJ-UHFFFAOYSA-N 0 0 164.208 0.619 10 0 ACAERN COCC[C@H](C)N1C[C@H](O)CO1 307999897 572365698 /nfs/dbraw/zinc/36/56/98/572365698.db2.gz GKVSYVQSPJKSHZ-YUMQZZPRSA-N 0 0 175.228 0.020 10 0 ACAERN C[C@H](O)C[C@@H]1SCCC1=O 76593758 572365718 /nfs/dbraw/zinc/36/57/18/572365718.db2.gz FKNUBLDRWVCCKB-FSPLSTOPSA-N 0 0 160.238 0.832 10 0 ACAERN O=Cc1cnn2cccc(O)c12 76594171 572365725 /nfs/dbraw/zinc/36/57/25/572365725.db2.gz YSPWCIDSXQUQNB-UHFFFAOYSA-N 0 0 162.148 0.852 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+]CC[C@H]1F 76593886 572365791 /nfs/dbraw/zinc/36/57/91/572365791.db2.gz AHZRFCWNQGXCCA-NTSWFWBYSA-N 0 0 161.176 0.409 10 0 ACAERN CC(=O)CC[C@@](C)([NH3+])C(=O)[O-] 76593282 572365806 /nfs/dbraw/zinc/36/58/06/572365806.db2.gz XOSQPEHWUIJKEK-SSDOTTSWSA-N 0 0 159.185 0.158 10 0 ACAERN C[C@H]1OCCC(=O)[C@H]1CCO 76593005 572365813 /nfs/dbraw/zinc/36/58/13/572365813.db2.gz ZEJJFHXJORXRKJ-RQJHMYQMSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@@H](O)C[C@H]1SCCC1=O 76593756 572365817 /nfs/dbraw/zinc/36/58/17/572365817.db2.gz FKNUBLDRWVCCKB-IYSWYEEDSA-N 0 0 160.238 0.832 10 0 ACAERN Cc1nc[nH]c1[C@H]([NH3+])CC(=O)[O-] 44215534 572365820 /nfs/dbraw/zinc/36/58/20/572365820.db2.gz VDTVVQAIPUVMLB-RXMQYKEDSA-N 0 0 169.184 0.193 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+]CC[C@@H]1F 76593883 572365827 /nfs/dbraw/zinc/36/58/27/572365827.db2.gz AHZRFCWNQGXCCA-WDSKDSINSA-N 0 0 161.176 0.409 10 0 ACAERN CCN(C)C(=O)NOCC(F)F 307998881 572365852 /nfs/dbraw/zinc/36/58/52/572365852.db2.gz YBIWCBIRXUYYND-UHFFFAOYSA-N 0 0 182.170 0.844 10 0 ACAERN O=S1CCC(CCO)CC1 76594429 572365877 /nfs/dbraw/zinc/36/58/77/572365877.db2.gz PRCQNJZOMRIZIH-UHFFFAOYSA-N 0 0 162.254 0.528 10 0 ACAERN Cn1cc2c(c1)C(=O)CNCC2 76594826 572365928 /nfs/dbraw/zinc/36/59/28/572365928.db2.gz PQAZTDMCDDHJJQ-UHFFFAOYSA-N 0 0 164.208 0.354 10 0 ACAERN CNCc1nnc(N[C@@H]2C[C@@H]2C)o1 234430272 572365937 /nfs/dbraw/zinc/36/59/37/572365937.db2.gz ARPBEFLFEACKIX-NTSWFWBYSA-N 0 0 182.227 0.609 10 0 ACAERN c1cc2c(o1)NCc1nncn1-2 76594183 572365954 /nfs/dbraw/zinc/36/59/54/572365954.db2.gz PFZJXBFDDZLRMM-UHFFFAOYSA-N 0 0 162.152 0.786 10 0 ACAERN COC(=O)COC(=O)[C@@H](C)SC 307999170 572365969 /nfs/dbraw/zinc/36/59/69/572365969.db2.gz YDABORXAPIFFRN-RXMQYKEDSA-N 0 0 192.236 0.454 10 0 ACAERN Cn1c(N)ccc1-n1cnnc1 76594518 572365978 /nfs/dbraw/zinc/36/59/78/572365978.db2.gz UMYPJHGVDTZAFU-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN COC(=O)/C=C\[C@H](OC)[C@H](C)O 307999145 572365984 /nfs/dbraw/zinc/36/59/84/572365984.db2.gz FPIYXINCAFYZLT-WDBURRJTSA-N 0 0 174.196 0.111 10 0 ACAERN Cn1ccc(-c2cn(N)cn2)c1 76594274 572366006 /nfs/dbraw/zinc/36/60/06/572366006.db2.gz BBEIHZORBLQXSF-UHFFFAOYSA-N 0 0 162.196 0.602 10 0 ACAERN O[C@H]1CCOC[C@@H]1n1ccnc1 44180515 572366007 /nfs/dbraw/zinc/36/60/07/572366007.db2.gz SFNFLMXYZOYYIX-YUMQZZPRSA-N 0 0 168.196 0.205 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]CCC[C@@H]1F 76593893 572366026 /nfs/dbraw/zinc/36/60/26/572366026.db2.gz UZIMFEBGMKQQDR-WDSKDSINSA-N 0 0 161.176 0.409 10 0 ACAERN C[C@H]1OCCC(=O)[C@@H]1CCO 76593008 572366028 /nfs/dbraw/zinc/36/60/28/572366028.db2.gz ZEJJFHXJORXRKJ-RNFRBKRXSA-N 0 0 158.197 0.363 10 0 ACAERN COC(=O)CCNc1ncns1 83653578 572366031 /nfs/dbraw/zinc/36/60/31/572366031.db2.gz SIAMRMIMVWUCLD-UHFFFAOYSA-N 0 0 187.224 0.513 10 0 ACAERN c1occ2c1NCc1nncn1-2 76594179 572366032 /nfs/dbraw/zinc/36/60/32/572366032.db2.gz SPPIOGHKIWSHQF-UHFFFAOYSA-N 0 0 162.152 0.786 10 0 ACAERN C[C@H](O)[C@@H](C)n1cncn1 44183123 572366036 /nfs/dbraw/zinc/36/60/36/572366036.db2.gz IOYWIWIQKSABIB-RITPCOANSA-N 0 0 141.174 0.220 10 0 ACAERN CC[C@H](F)CN(C)CC(=O)OC 307999548 572366037 /nfs/dbraw/zinc/36/60/37/572366037.db2.gz YLSBMGDNMVOFRD-ZETCQYMHSA-N 0 0 177.219 0.839 10 0 ACAERN C[C@H](O)COC(=O)c1cccc(N)c1 83677351 572366040 /nfs/dbraw/zinc/36/60/40/572366040.db2.gz GPPYWTYDWXEMMT-ZETCQYMHSA-N 0 0 195.218 0.806 10 0 ACAERN CON(CCC(C)C)S(N)(=O)=O 307998738 572366041 /nfs/dbraw/zinc/36/60/41/572366041.db2.gz XVZPDYRRPGOIDI-UHFFFAOYSA-N 0 0 196.272 0.099 10 0 ACAERN CCOC/C=C/C(=O)OC 44198375 572366057 /nfs/dbraw/zinc/36/60/57/572366057.db2.gz ZXTLFJMCKJIDFG-SNAWJCMRSA-N 0 0 144.170 0.752 10 0 ACAERN C[C@@H](O)C[C@@H]1SCCC1=O 76593760 572366084 /nfs/dbraw/zinc/36/60/84/572366084.db2.gz FKNUBLDRWVCCKB-VDTYLAMSSA-N 0 0 160.238 0.832 10 0 ACAERN COC(=O)/C=C\[C@@H]1C[C@H]1CCO 307999062 572366091 /nfs/dbraw/zinc/36/60/91/572366091.db2.gz FKKMEDLOSVGOMB-OUZXLXBKSA-N 0 0 170.208 0.734 10 0 ACAERN CNCc1nnc(N[C@@H]2C[C@H]2C)o1 234430333 572366092 /nfs/dbraw/zinc/36/60/92/572366092.db2.gz ARPBEFLFEACKIX-PHDIDXHHSA-N 0 0 182.227 0.609 10 0 ACAERN O[C@@H]1CCOC[C@H]1n1ccnc1 44180517 572366110 /nfs/dbraw/zinc/36/61/10/572366110.db2.gz SFNFLMXYZOYYIX-HTQZYQBOSA-N 0 0 168.196 0.205 10 0 ACAERN O=C([O-])C1CC2(CCC[NH2+]C2)C1 76597331 572371948 /nfs/dbraw/zinc/37/19/48/572371948.db2.gz OEYFDVMIJOOQND-UHFFFAOYSA-N 0 0 169.224 0.851 10 0 ACAERN CN1CCCNc2ccnnc21 76594881 572366148 /nfs/dbraw/zinc/36/61/48/572366148.db2.gz KDWWNNXNURGAFJ-UHFFFAOYSA-N 0 0 164.212 0.728 10 0 ACAERN Cc1c(N)cnc2c1CC(=O)N2 76594450 572366158 /nfs/dbraw/zinc/36/61/58/572366158.db2.gz MVTSTTQNDAPBRE-UHFFFAOYSA-N 0 0 163.180 0.467 10 0 ACAERN COC(=O)CONC1CCCC1 308000190 572366162 /nfs/dbraw/zinc/36/61/62/572366162.db2.gz YWPGKZYXHPYBEJ-UHFFFAOYSA-N 0 0 173.212 0.623 10 0 ACAERN C[C@H](O)COC(=O)c1ccc(N)cc1 83677314 572366187 /nfs/dbraw/zinc/36/61/87/572366187.db2.gz YTRGIMVXHHFLOY-ZETCQYMHSA-N 0 0 195.218 0.806 10 0 ACAERN Cn1c(C=O)cc2nccnc21 76593870 572366189 /nfs/dbraw/zinc/36/61/89/572366189.db2.gz UQNAJNCCDYXJBR-UHFFFAOYSA-N 0 0 161.164 0.781 10 0 ACAERN Cc1ncc2c(n1)CC(=O)CC2 76594230 572366196 /nfs/dbraw/zinc/36/61/96/572366196.db2.gz LTGHXLSXMNPFLP-UHFFFAOYSA-N 0 0 162.192 0.843 10 0 ACAERN Cc1nc[nH]c1[C@@H]([NH3+])CC(=O)[O-] 44215537 572366225 /nfs/dbraw/zinc/36/62/25/572366225.db2.gz VDTVVQAIPUVMLB-YFKPBYRVSA-N 0 0 169.184 0.193 10 0 ACAERN CC1(C)[NH2+]C[C@@H](C(=O)[O-])[C@H]1F 76593901 572366235 /nfs/dbraw/zinc/36/62/35/572366235.db2.gz HQPAPCKILCRRMA-RFZPGFLSSA-N 0 0 161.176 0.407 10 0 ACAERN O=[S@@]1CCC[C@H](CO)CC1 76594436 572366240 /nfs/dbraw/zinc/36/62/40/572366240.db2.gz DTMMQLYPNCZJHI-XVKPBYJWSA-N 0 0 162.254 0.528 10 0 ACAERN Cc1cnn([C@@H]2COCC[C@@H]2O)c1 44186423 572366282 /nfs/dbraw/zinc/36/62/82/572366282.db2.gz QXXKKDYYVQKBEE-BDAKNGLRSA-N 0 0 182.223 0.514 10 0 ACAERN COC[C@H](C)C(=O)N1CCSC1 307994548 572372050 /nfs/dbraw/zinc/37/20/50/572372050.db2.gz VPPFSPNZIMKHRQ-ZETCQYMHSA-N 0 0 189.280 0.802 10 0 ACAERN C[C@H]1SC[C@@H](CCO)C1=O 76593774 572366308 /nfs/dbraw/zinc/36/63/08/572366308.db2.gz GHWTVJVHEFQEJZ-PHDIDXHHSA-N 0 0 160.238 0.689 10 0 ACAERN Cn1c(N)cc2c(=O)[nH]ncc21 76594704 572366313 /nfs/dbraw/zinc/36/63/13/572366313.db2.gz NIEWLYSNXYGWIE-UHFFFAOYSA-N 0 0 164.168 0.256 10 0 ACAERN OCCN(c1ncns1)C1CC1 83671394 572366383 /nfs/dbraw/zinc/36/63/83/572366383.db2.gz FRYRZDNNRQXQTR-UHFFFAOYSA-N 0 0 185.252 0.499 10 0 ACAERN CC[C@@H](O)[C@H](C)n1cncn1 44183262 572366412 /nfs/dbraw/zinc/36/64/12/572366412.db2.gz ISPPVVXDDHQHHX-NKWVEPMBSA-N 0 0 155.201 0.610 10 0 ACAERN C/C=C/C=C/[C@@H]([NH3+])CC(=O)[O-] 44214999 572366442 /nfs/dbraw/zinc/36/64/42/572366442.db2.gz HIAPGKPCFFWGCO-XOCXLOGJSA-N 0 0 155.197 0.921 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])C1CSC1 76593948 572366455 /nfs/dbraw/zinc/36/64/55/572366455.db2.gz LUZPAGFLVSUCEU-YFKPBYRVSA-N 0 0 161.226 0.009 10 0 ACAERN C[C@@H](O)[C@@H](C)Oc1ccc(CO)nc1 87131583 572372324 /nfs/dbraw/zinc/37/23/24/572372324.db2.gz FTMLLLSHONAMPO-HTQZYQBOSA-N 0 0 197.234 0.722 10 0 ACAERN Cc1c(C=O)n(C)c2nccn12 76594456 572366458 /nfs/dbraw/zinc/36/64/58/572366458.db2.gz PVPWXYHMEMQBTE-UHFFFAOYSA-N 0 0 163.180 0.794 10 0 ACAERN C[C@@H](O)COC(=O)c1cccc(N)c1 83677353 572366487 /nfs/dbraw/zinc/36/64/87/572366487.db2.gz GPPYWTYDWXEMMT-SSDOTTSWSA-N 0 0 195.218 0.806 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])C1=COCCC1 44215413 572366502 /nfs/dbraw/zinc/36/65/02/572366502.db2.gz QYRDUSZUXPWTOP-SSDOTTSWSA-N 0 0 171.196 0.483 10 0 ACAERN C[C@@H]([C@@H](C)O)n1cncn1 44183114 572366543 /nfs/dbraw/zinc/36/65/43/572366543.db2.gz IOYWIWIQKSABIB-NTSWFWBYSA-N 0 0 141.174 0.220 10 0 ACAERN Cn1cc(N)cc1-c1cn[nH]c1 76594260 572366561 /nfs/dbraw/zinc/36/65/61/572366561.db2.gz JBTIGXSKWHZBCG-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN Cn1cc(C=O)c2c1ncn2C 76594459 572366565 /nfs/dbraw/zinc/36/65/65/572366565.db2.gz LICUWJFEBVEAIN-UHFFFAOYSA-N 0 0 163.180 0.724 10 0 ACAERN CON(C)C(=O)NCC1CCC1 307992900 572366573 /nfs/dbraw/zinc/36/65/73/572366573.db2.gz UVHMNTRAXVJVBH-UHFFFAOYSA-N 0 0 172.228 0.989 10 0 ACAERN OCC(CO)c1nc2ccccc2o1 44198507 572366584 /nfs/dbraw/zinc/36/65/84/572366584.db2.gz ZCSUNQZHXWFGHE-UHFFFAOYSA-N 0 0 193.202 0.896 10 0 ACAERN C[C@@H]1OCCC(=O)[C@@H]1CCO 76593011 572366589 /nfs/dbraw/zinc/36/65/89/572366589.db2.gz ZEJJFHXJORXRKJ-NKWVEPMBSA-N 0 0 158.197 0.363 10 0 ACAERN CC[C@H](CO)C(=O)N[C@@H](C)CF 307992791 572366608 /nfs/dbraw/zinc/36/66/08/572366608.db2.gz UQQMHMQDQWUPKJ-NKWVEPMBSA-N 0 0 177.219 0.479 10 0 ACAERN CONCCc1c(C)noc1C 307992538 572366619 /nfs/dbraw/zinc/36/66/19/572366619.db2.gz ULMXCXKGLSZOBA-UHFFFAOYSA-N 0 0 170.212 0.985 10 0 ACAERN CNC1=NC(=O)c2ccccc21 39424467 572366635 /nfs/dbraw/zinc/36/66/35/572366635.db2.gz RSFIHRYMTCYNGC-UHFFFAOYSA-N 0 0 160.176 0.806 10 0 ACAERN CN1CCCNc2ncccc21 76594573 572366639 /nfs/dbraw/zinc/36/66/39/572366639.db2.gz VSFLSGOJNAXWJB-UHFFFAOYSA-N 0 0 163.224 0.721 10 0 ACAERN O=C1CCSC[C@@H]1CCO 76593785 572366683 /nfs/dbraw/zinc/36/66/83/572366683.db2.gz KEUYMGHBSNBMBC-LURJTMIESA-N 0 0 160.238 0.691 10 0 ACAERN C[C@@H](O)[C@@H](C)n1cncn1 44183117 572366754 /nfs/dbraw/zinc/36/67/54/572366754.db2.gz IOYWIWIQKSABIB-PHDIDXHHSA-N 0 0 141.174 0.220 10 0 ACAERN C[C@@H]1SC[C@@H](CCO)C1=O 76593776 572366774 /nfs/dbraw/zinc/36/67/74/572366774.db2.gz GHWTVJVHEFQEJZ-NTSWFWBYSA-N 0 0 160.238 0.689 10 0 ACAERN Cn1c(N)ccc1-n1ccnc1 76594277 572366804 /nfs/dbraw/zinc/36/68/04/572366804.db2.gz DPFVLKNMJANUMI-UHFFFAOYSA-N 0 0 162.196 0.793 10 0 ACAERN Cc1noc(C)c1[C@@H]([NH3+])CC(=O)[O-] 44215937 572366845 /nfs/dbraw/zinc/36/68/45/572366845.db2.gz ZNBFQCOCODHTBS-LURJTMIESA-N 0 0 184.195 0.766 10 0 ACAERN O=C1CCCS[C@@H]1CCO 76593794 572366866 /nfs/dbraw/zinc/36/68/66/572366866.db2.gz XAZAFDBAESAFAC-SSDOTTSWSA-N 0 0 160.238 0.834 10 0 ACAERN O=Cc1cnc(=O)[nH]c1C1CC1 76594671 572366879 /nfs/dbraw/zinc/36/68/79/572366879.db2.gz ORUJPAADOPLIRQ-UHFFFAOYSA-N 0 0 164.164 0.460 10 0 ACAERN C[C@H]1CNc2ccnnc2N1C 76594878 572366904 /nfs/dbraw/zinc/36/69/04/572366904.db2.gz UATLHRIOQKTGCE-LURJTMIESA-N 0 0 164.212 0.727 10 0 ACAERN O=C1CCSC[C@H]1CCO 76593787 572366955 /nfs/dbraw/zinc/36/69/55/572366955.db2.gz KEUYMGHBSNBMBC-ZCFIWIBFSA-N 0 0 160.238 0.691 10 0 ACAERN COC(=O)[C@H](C)S[C@@H]1C[C@@H]1CO 308000318 572366963 /nfs/dbraw/zinc/36/69/63/572366963.db2.gz ZBKUKJDRWCAVFW-RRKCRQDMSA-N 0 0 190.264 0.662 10 0 ACAERN O=[S@@]1CCC[C@@H](CCO)C1 76594426 572366966 /nfs/dbraw/zinc/36/69/66/572366966.db2.gz PBPQDSZDTKAWBX-XVKPBYJWSA-N 0 0 162.254 0.528 10 0 ACAERN C/C=C(\C)[C@H]([NH3+])CC(=O)[O-] 44214914 572366995 /nfs/dbraw/zinc/36/69/95/572366995.db2.gz XFQBZAKIYZLOHD-MXTDHUQFSA-N 0 0 143.186 0.755 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+]CC[C@@H]1F 76593878 572367007 /nfs/dbraw/zinc/36/70/07/572367007.db2.gz AHZRFCWNQGXCCA-RITPCOANSA-N 0 0 161.176 0.409 10 0 ACAERN O=[S@@]1CCC[C@@H](CO)CC1 76594439 572367052 /nfs/dbraw/zinc/36/70/52/572367052.db2.gz DTMMQLYPNCZJHI-XCBNKYQSSA-N 0 0 162.254 0.528 10 0 ACAERN C[C@@H]1SC[C@H](CCO)C1=O 76593782 572367075 /nfs/dbraw/zinc/36/70/75/572367075.db2.gz GHWTVJVHEFQEJZ-WDSKDSINSA-N 0 0 160.238 0.689 10 0 ACAERN CNC(=S)N(C)C[C@H](C)COC 308000513 572367096 /nfs/dbraw/zinc/36/70/96/572367096.db2.gz ZGHZLEYDQKCDEH-ZETCQYMHSA-N 0 0 190.312 0.705 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]CCC[C@H]1F 76593899 572367097 /nfs/dbraw/zinc/36/70/97/572367097.db2.gz UZIMFEBGMKQQDR-NTSWFWBYSA-N 0 0 161.176 0.409 10 0 ACAERN Cn1ncc2cc(C=O)n(C)c21 76594485 572367113 /nfs/dbraw/zinc/36/71/13/572367113.db2.gz YQEYQZCJYDAOFG-UHFFFAOYSA-N 0 0 163.180 0.724 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)NOC 307993177 572367165 /nfs/dbraw/zinc/36/71/65/572367165.db2.gz UYTHYFBFRXPEAU-PHDIDXHHSA-N 0 0 174.200 0.024 10 0 ACAERN C[C@@H](C[C@@H]1CCOC1)NN(C)C 689723521 572367171 /nfs/dbraw/zinc/36/71/71/572367171.db2.gz ZVVCBKRWQTVJFQ-IUCAKERBSA-N 0 0 172.272 0.868 10 0 ACAERN Cn1cc(N)cc1-c1c[nH]cn1 76594254 572367174 /nfs/dbraw/zinc/36/71/74/572367174.db2.gz DGDKLYUQUQSNJX-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN Cn1cc(-n2cccn2)cc1N 76594269 572367181 /nfs/dbraw/zinc/36/71/81/572367181.db2.gz VPCQEZXHTIIENU-UHFFFAOYSA-N 0 0 162.196 0.793 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])C1=CCCC1 44196503 572367205 /nfs/dbraw/zinc/36/72/05/572367205.db2.gz JEKUALWKSLQTDT-ZETCQYMHSA-N 0 0 155.197 0.756 10 0 ACAERN CN1Cc2cn(C)c(C=O)c2C1 76594829 572367206 /nfs/dbraw/zinc/36/72/06/572367206.db2.gz LWTVHOZGCBFPCZ-UHFFFAOYSA-N 0 0 164.208 0.783 10 0 ACAERN O[C@H]1CCOC[C@H]1n1ccnc1 44180513 572367220 /nfs/dbraw/zinc/36/72/20/572367220.db2.gz SFNFLMXYZOYYIX-SFYZADRCSA-N 0 0 168.196 0.205 10 0 ACAERN C[C@H](O)C[C@H]1SCCC1=O 76593753 572367235 /nfs/dbraw/zinc/36/72/35/572367235.db2.gz FKNUBLDRWVCCKB-CAHLUQPWSA-N 0 0 160.238 0.832 10 0 ACAERN Cn1ccc2c1CCNCC2=O 76594810 572367254 /nfs/dbraw/zinc/36/72/54/572367254.db2.gz YHTMIULIBAWHMO-UHFFFAOYSA-N 0 0 164.208 0.354 10 0 ACAERN Cc1nn(C)c(C)c1[C@@H]([NH3+])CC(=O)[O-] 44215527 572367256 /nfs/dbraw/zinc/36/72/56/572367256.db2.gz YXUTYQNWMRGXAQ-ZETCQYMHSA-N 0 0 197.238 0.511 10 0 ACAERN Cn1ccc2c1C(=O)NCCC2 76594819 572367289 /nfs/dbraw/zinc/36/72/89/572367289.db2.gz DHGNFQADQTZOIY-UHFFFAOYSA-N 0 0 164.208 0.701 10 0 ACAERN CCCCOC(=O)c1c(N)[nH][nH]c1=O 238220778 572367294 /nfs/dbraw/zinc/36/72/94/572367294.db2.gz CGRHEUSAGVKNQB-UHFFFAOYSA-N 0 0 199.210 0.242 10 0 ACAERN O=[S@]1CCC[C@H](CCO)C1 76594420 572367324 /nfs/dbraw/zinc/36/73/24/572367324.db2.gz PBPQDSZDTKAWBX-GMSGAONNSA-N 0 0 162.254 0.528 10 0 ACAERN C/C=C/[C@@H]([NH3+])CC(=O)[O-] 44214995 572367344 /nfs/dbraw/zinc/36/73/44/572367344.db2.gz JIYMEWDAMJBYNZ-WVSAJJKCSA-N 0 0 129.159 0.365 10 0 ACAERN Cn1cccc1-c1nonc1N 76594701 572367354 /nfs/dbraw/zinc/36/73/54/572367354.db2.gz HHUMCVLQKMFGAM-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN O=[S@]1CCC[C@@H](CO)CC1 76594434 572367376 /nfs/dbraw/zinc/36/73/76/572367376.db2.gz DTMMQLYPNCZJHI-GMSGAONNSA-N 0 0 162.254 0.528 10 0 ACAERN Cc1noc(C)c1[C@H]([NH3+])CC(=O)[O-] 44215934 572367409 /nfs/dbraw/zinc/36/74/09/572367409.db2.gz ZNBFQCOCODHTBS-ZCFIWIBFSA-N 0 0 184.195 0.766 10 0 ACAERN O=[S@]1CCC[C@@H](CCO)C1 76594423 572367434 /nfs/dbraw/zinc/36/74/34/572367434.db2.gz PBPQDSZDTKAWBX-OIBJUYFYSA-N 0 0 162.254 0.528 10 0 ACAERN C[C@H]1CCS(=O)(=O)CC1=O 76594283 572367471 /nfs/dbraw/zinc/36/74/71/572367471.db2.gz PGIORSCBUDDNFW-YFKPBYRVSA-N 0 0 162.210 0.010 10 0 ACAERN Cn1ccc2c1C(=O)CNCC2 76594813 572367476 /nfs/dbraw/zinc/36/74/76/572367476.db2.gz KZEPDHAKPYUXSC-UHFFFAOYSA-N 0 0 164.208 0.354 10 0 ACAERN Cn1ccc(N)c1-c1ncc[nH]1 76594264 572367493 /nfs/dbraw/zinc/36/74/93/572367493.db2.gz LYQOIYWZCOVNKV-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN O=C1CSCC[C@H]1CCO 76593796 572367528 /nfs/dbraw/zinc/36/75/28/572367528.db2.gz NHVMGAYRBNBPOT-ZCFIWIBFSA-N 0 0 160.238 0.691 10 0 ACAERN Cc1cnn([C@H]2COCC[C@H]2O)c1 44186429 572367537 /nfs/dbraw/zinc/36/75/37/572367537.db2.gz QXXKKDYYVQKBEE-DTWKUNHWSA-N 0 0 182.223 0.514 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]CCC[C@@H]1F 76593889 572367562 /nfs/dbraw/zinc/36/75/62/572367562.db2.gz UZIMFEBGMKQQDR-RITPCOANSA-N 0 0 161.176 0.409 10 0 ACAERN C[C@H](C[C@@H]1CCOC1)NN(C)C 689723518 572367622 /nfs/dbraw/zinc/36/76/22/572367622.db2.gz ZVVCBKRWQTVJFQ-BDAKNGLRSA-N 0 0 172.272 0.868 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])C1=COCCC1 44215416 572367641 /nfs/dbraw/zinc/36/76/41/572367641.db2.gz QYRDUSZUXPWTOP-ZETCQYMHSA-N 0 0 171.196 0.483 10 0 ACAERN CC/C=C/[C@H]([NH3+])CC(=O)[O-] 44216029 572367654 /nfs/dbraw/zinc/36/76/54/572367654.db2.gz RZMRRNYGHQRALG-YUDCMIJISA-N 0 0 143.186 0.755 10 0 ACAERN Nc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 44197193 572367679 /nfs/dbraw/zinc/36/76/79/572367679.db2.gz YWKPIKBGUYBQKR-QMMMGPOBSA-N 0 0 180.207 0.743 10 0 ACAERN COC(=O)CN(C)c1ncns1 83672018 572367711 /nfs/dbraw/zinc/36/77/11/572367711.db2.gz SMSRMWYDDROEAM-UHFFFAOYSA-N 0 0 187.224 0.147 10 0 ACAERN C/C=C(\C)[C@@H]([NH3+])CC(=O)[O-] 44214917 572367736 /nfs/dbraw/zinc/36/77/36/572367736.db2.gz XFQBZAKIYZLOHD-QVQDZQDPSA-N 0 0 143.186 0.755 10 0 ACAERN CC/C=C/[C@@H]([NH3+])CC(=O)[O-] 44216032 572367819 /nfs/dbraw/zinc/36/78/19/572367819.db2.gz RZMRRNYGHQRALG-FCJGRKLLSA-N 0 0 143.186 0.755 10 0 ACAERN CCC[C@H]([NH2+][C@@H](C)[C@@H](C)O)C(=O)[O-] 87136180 572373708 /nfs/dbraw/zinc/37/37/08/572373708.db2.gz OXRZXDZTVJYDDD-RNJXMRFFSA-N 0 0 189.255 0.599 10 0 ACAERN CCOC(=O)CNc1ncns1 83653397 572367845 /nfs/dbraw/zinc/36/78/45/572367845.db2.gz FYJVCEUPXZJWGT-UHFFFAOYSA-N 0 0 187.224 0.513 10 0 ACAERN COC(=O)c1cnc(C)n1C[C@H](C)O 83677190 572367859 /nfs/dbraw/zinc/36/78/59/572367859.db2.gz WABUWMZFLLXUGQ-LURJTMIESA-N 0 0 198.222 0.359 10 0 ACAERN CC(C)(C)CCOC[C@H](O)CO 307993230 572367861 /nfs/dbraw/zinc/36/78/61/572367861.db2.gz YRXQNKOZUDKLAA-MRVPVSSYSA-N 0 0 176.256 0.792 10 0 ACAERN CC[C@@H](O)[C@@H](C)n1cncn1 44183256 572367939 /nfs/dbraw/zinc/36/79/39/572367939.db2.gz ISPPVVXDDHQHHX-RNFRBKRXSA-N 0 0 155.201 0.610 10 0 ACAERN COC[C@@H](C)Oc1nccnc1N 230674423 572367959 /nfs/dbraw/zinc/36/79/59/572367959.db2.gz AFMJPLOJCPDQLV-ZCFIWIBFSA-N 0 0 183.211 0.473 10 0 ACAERN Cn1cc(C=O)c2c1CCOC2 76595041 572368019 /nfs/dbraw/zinc/36/80/19/572368019.db2.gz MFYMPRYFZTVQNE-UHFFFAOYSA-N 0 0 165.192 0.910 10 0 ACAERN CN1CCCn2cc(C=O)nc21 76595128 572368031 /nfs/dbraw/zinc/36/80/31/572368031.db2.gz BUDSIIUTKBWDKP-UHFFFAOYSA-N 0 0 165.196 0.536 10 0 ACAERN CNC(=S)N(C)C[C@@H](C)COC 308000510 572368032 /nfs/dbraw/zinc/36/80/32/572368032.db2.gz ZGHZLEYDQKCDEH-SSDOTTSWSA-N 0 0 190.312 0.705 10 0 ACAERN CCCN(CCO)c1ncns1 83671528 572368049 /nfs/dbraw/zinc/36/80/49/572368049.db2.gz KNLPMZQDIQTKAC-UHFFFAOYSA-N 0 0 187.268 0.747 10 0 ACAERN CCC[C@@H](NN)c1ncnn1C 308000365 572368068 /nfs/dbraw/zinc/36/80/68/572368068.db2.gz GWNHASPSCSCTIR-ZCFIWIBFSA-N 0 0 169.232 0.120 10 0 ACAERN Cn1ccc2c1CCOCC2=O 76595014 572368099 /nfs/dbraw/zinc/36/80/99/572368099.db2.gz DQECQWNDMNRSBA-UHFFFAOYSA-N 0 0 165.192 0.781 10 0 ACAERN CCc1nc2c(o1)CNCC2=O 76595372 572368121 /nfs/dbraw/zinc/36/81/21/572368121.db2.gz DZQRDCXITINVRU-UHFFFAOYSA-N 0 0 166.180 0.523 10 0 ACAERN COC(=O)[C@H](C)S[C@H]1C[C@H]1CO 308000315 572368176 /nfs/dbraw/zinc/36/81/76/572368176.db2.gz ZBKUKJDRWCAVFW-ACZMJKKPSA-N 0 0 190.264 0.662 10 0 ACAERN Cc1cc(N2CC[C@H](O)C2)n[nH]1 76596009 572368184 /nfs/dbraw/zinc/36/81/84/572368184.db2.gz UJVANUIIZPSXOZ-ZETCQYMHSA-N 0 0 167.212 0.289 10 0 ACAERN [NH3+][C@@H]1CC(=O)N[C@@H]1C1CCCC1 76596759 572368211 /nfs/dbraw/zinc/36/82/11/572368211.db2.gz CZGSBRBABQYFTA-VXNVDRBHSA-N 0 0 168.240 0.392 10 0 ACAERN Cn1[nH]c(=O)c2c1CC(=O)CC2 76595408 572368219 /nfs/dbraw/zinc/36/82/19/572368219.db2.gz ODBREOBTIMDUEY-UHFFFAOYSA-N 0 0 166.180 0.184 10 0 ACAERN CCC[C@H](NN)c1ncnn1C 308000364 572368224 /nfs/dbraw/zinc/36/82/24/572368224.db2.gz GWNHASPSCSCTIR-LURJTMIESA-N 0 0 169.232 0.120 10 0 ACAERN C[C@H](O)[C@@H](C)[N@H+](C)C(C)(C)C(=O)[O-] 87136489 572373889 /nfs/dbraw/zinc/37/38/89/572373889.db2.gz IZHSNIVDESMHIV-RQJHMYQMSA-N 0 0 189.255 0.551 10 0 ACAERN O=Cc1cc2n(n1)CCCCO2 76595395 572368281 /nfs/dbraw/zinc/36/82/81/572368281.db2.gz XJQZZHYLIBSHNH-UHFFFAOYSA-N 0 0 166.180 0.868 10 0 ACAERN CN1CCn2c(C=O)cnc2C1 76595123 572368301 /nfs/dbraw/zinc/36/83/01/572368301.db2.gz CXCUQXZKCXXPSU-UHFFFAOYSA-N 0 0 165.196 0.141 10 0 ACAERN CC[C@@H]1COC[C@]12NNC(=O)[C@@H]2CC 714384230 572371273 /nfs/dbraw/zinc/37/12/73/572371273.db2.gz FHDOSWJDZASEFN-WEDXCCLWSA-N 0 0 198.266 0.442 10 0 ACAERN Cn1cnc2c1CSCC2=O 76596520 572368333 /nfs/dbraw/zinc/36/83/33/572368333.db2.gz AZTFSVAVCIWOAM-UHFFFAOYSA-N 0 0 168.221 0.850 10 0 ACAERN O=C1COC[C@@H]1Cc1cn[nH]c1 76595422 572368358 /nfs/dbraw/zinc/36/83/58/572368358.db2.gz OPKORNLILHPOTQ-ZETCQYMHSA-N 0 0 166.180 0.168 10 0 ACAERN O=Cc1nc2n(n1)CCCCC2 76595125 572368368 /nfs/dbraw/zinc/36/83/68/572368368.db2.gz BSDKHDCIGPEWLX-UHFFFAOYSA-N 0 0 165.196 0.817 10 0 ACAERN C[C@H](C[C@H]1CCOC1)NN(C)C 689723524 572368389 /nfs/dbraw/zinc/36/83/89/572368389.db2.gz ZVVCBKRWQTVJFQ-RKDXNWHRSA-N 0 0 172.272 0.868 10 0 ACAERN CCC[C@@H](O)C[C@H](O)/C=C\CO 307993313 572368412 /nfs/dbraw/zinc/36/84/12/572368412.db2.gz YZKUMOOXRKKFHV-NUDHGDNISA-N 0 0 174.240 0.447 10 0 ACAERN CC[C@H](CO)C(=O)N[C@H](C)CF 307992793 572368427 /nfs/dbraw/zinc/36/84/27/572368427.db2.gz UQQMHMQDQWUPKJ-RNFRBKRXSA-N 0 0 177.219 0.479 10 0 ACAERN Cc1cc(N2CC[C@H](O)C2)no1 76596478 572368483 /nfs/dbraw/zinc/36/84/83/572368483.db2.gz PFWGIHCACMXWNJ-ZETCQYMHSA-N 0 0 168.196 0.554 10 0 ACAERN COCc1nc2c(o1)C[NH2+]CC2 76596510 572368520 /nfs/dbraw/zinc/36/85/20/572368520.db2.gz YDWVFRQEHDKADV-UHFFFAOYSA-N 0 0 168.196 0.467 10 0 ACAERN CC(C)c1ncc(C=O)c(=O)[nH]1 76595400 572368542 /nfs/dbraw/zinc/36/85/42/572368542.db2.gz JEAQYLYMRMKDEY-UHFFFAOYSA-N 0 0 166.180 0.706 10 0 ACAERN C[C@@H](C[C@H]1CCOC1)NN(C)C 689723519 572368645 /nfs/dbraw/zinc/36/86/45/572368645.db2.gz ZVVCBKRWQTVJFQ-DTWKUNHWSA-N 0 0 172.272 0.868 10 0 ACAERN CC[C@@H](CO)C(=O)N[C@@H](C)CF 307992789 572368653 /nfs/dbraw/zinc/36/86/53/572368653.db2.gz UQQMHMQDQWUPKJ-BQBZGAKWSA-N 0 0 177.219 0.479 10 0 ACAERN COC(=O)[C@@H](C)C(=O)[C@@H]1CCCO1 83714478 572371399 /nfs/dbraw/zinc/37/13/99/572371399.db2.gz SQOMYCNJPQEXLN-BQBZGAKWSA-N 0 0 186.207 0.544 10 0 ACAERN COC(=O)[C@H](C)S[C@@H]1C[C@H]1CO 308000316 572368719 /nfs/dbraw/zinc/36/87/19/572368719.db2.gz ZBKUKJDRWCAVFW-LYFYHCNISA-N 0 0 190.264 0.662 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]1C1CC1 23839390 572368720 /nfs/dbraw/zinc/36/87/20/572368720.db2.gz FQLRUIIPOVHNBF-RITPCOANSA-N 0 0 141.170 0.069 10 0 ACAERN CCOC(=O)[C@@](C)(N)CCCO 308000350 572368724 /nfs/dbraw/zinc/36/87/24/572368724.db2.gz GVFJYVLJMTWXID-QMMMGPOBSA-N 0 0 175.228 0.039 10 0 ACAERN CCO[C@H]1C[C@H]1NC(=O)NOC 307993178 572368742 /nfs/dbraw/zinc/36/87/42/572368742.db2.gz UYTHYFBFRXPEAU-RITPCOANSA-N 0 0 174.200 0.024 10 0 ACAERN Cc1nnc(C[C@H](C)O)s1 83585465 572368747 /nfs/dbraw/zinc/36/87/47/572368747.db2.gz NERPIGDWMXXHLH-BYPYZUCNSA-N 0 0 158.226 0.770 10 0 ACAERN C[C@@H](O)[C@@H](C)[NH2+]C(C)(C)C(=O)[O-] 87136677 572375380 /nfs/dbraw/zinc/37/53/80/572375380.db2.gz DAKUBCAZSYHAHI-PHDIDXHHSA-N 0 0 175.228 0.209 10 0 ACAERN CC[C@H]1C(=O)NN[C@H]1c1cn[nH]c1 714383429 572368782 /nfs/dbraw/zinc/36/87/82/572368782.db2.gz BKQXEOMPMIQWQA-RQJHMYQMSA-N 0 0 180.211 0.111 10 0 ACAERN CCCC[C@H](O)[C@H](O)[C@@H](C)O 117045157 572368805 /nfs/dbraw/zinc/36/88/05/572368805.db2.gz WAFOSDMKSJGJBX-GJMOJQLCSA-N 0 0 162.229 0.279 10 0 ACAERN CCc1nc(C)c(C=O)c(=O)[nH]1 76595398 572368808 /nfs/dbraw/zinc/36/88/08/572368808.db2.gz WBZNMUVHBKLFTF-UHFFFAOYSA-N 0 0 166.180 0.453 10 0 ACAERN Cc1nc2c(n1C)COCC2=O 76595376 572368866 /nfs/dbraw/zinc/36/88/66/572368866.db2.gz BXUPRZXOKGRLPP-UHFFFAOYSA-N 0 0 166.180 0.441 10 0 ACAERN COC[C@@H](O)Cc1ccc(OC)nc1 87116272 572368869 /nfs/dbraw/zinc/36/88/69/572368869.db2.gz VDTOGNBMIZQESP-VIFPVBQESA-N 0 0 197.234 0.640 10 0 ACAERN CCc1nc2c([nH]1)COCC2=O 76595374 572368902 /nfs/dbraw/zinc/36/89/02/572368902.db2.gz ZXJFUXVCDKFAEE-UHFFFAOYSA-N 0 0 166.180 0.685 10 0 ACAERN Cc1cc(N2CC[C@@H](O)C2)n[nH]1 76596012 572368942 /nfs/dbraw/zinc/36/89/42/572368942.db2.gz UJVANUIIZPSXOZ-SSDOTTSWSA-N 0 0 167.212 0.289 10 0 ACAERN CCc1[nH]nc2c1C(=O)CNC2 76595070 572368958 /nfs/dbraw/zinc/36/89/58/572368958.db2.gz VXAJCDPECMFVGX-UHFFFAOYSA-N 0 0 165.196 0.258 10 0 ACAERN COC[C@@H](C)COC(C)=O 141097749 572368980 /nfs/dbraw/zinc/36/89/80/572368980.db2.gz GFHFQKBPGWVAIY-ZCFIWIBFSA-N 0 0 146.186 0.832 10 0 ACAERN O=Cc1ncc2n1CCC(=O)N2 76594992 572369010 /nfs/dbraw/zinc/36/90/10/572369010.db2.gz PUBLBPLEUUFVJZ-UHFFFAOYSA-N 0 0 165.152 0.038 10 0 ACAERN COC(=O)[C@H](C)S[C@H]1C[C@@H]1CO 308000319 572369021 /nfs/dbraw/zinc/36/90/21/572369021.db2.gz ZBKUKJDRWCAVFW-XVMARJQXSA-N 0 0 190.264 0.662 10 0 ACAERN CCNCc1nc([C@@H]2CCOC2)no1 83715830 572369043 /nfs/dbraw/zinc/36/90/43/572369043.db2.gz QRHBERCDCFTFDC-SSDOTTSWSA-N 0 0 197.238 0.683 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])[C@H]1CCC=CO1 44216438 572369138 /nfs/dbraw/zinc/36/91/38/572369138.db2.gz YCHRUTMGRICOQA-RNFRBKRXSA-N 0 0 171.196 0.481 10 0 ACAERN COC[C@H](O)Cc1ccc(OC)nc1 87116270 572369158 /nfs/dbraw/zinc/36/91/58/572369158.db2.gz VDTOGNBMIZQESP-SECBINFHSA-N 0 0 197.234 0.640 10 0 ACAERN O=C1OC[C@H](CO)[C@@H]1c1ccccc1 141051154 572376411 /nfs/dbraw/zinc/37/64/11/572376411.db2.gz KDBVDPMBNOPFJR-UWVGGRQHSA-N 0 0 192.214 0.936 10 0 ACAERN [NH3+][C@@H]1C(=O)N[C@@H]1C1CCCCC1 76596668 572369217 /nfs/dbraw/zinc/36/92/17/572369217.db2.gz PGUDBWFBAXXDOU-JGVFFNPUSA-N 0 0 168.240 0.392 10 0 ACAERN [NH3+][C@H]1C(=O)N[C@@H]1C1CCCCC1 76596671 572369266 /nfs/dbraw/zinc/36/92/66/572369266.db2.gz PGUDBWFBAXXDOU-HTQZYQBOSA-N 0 0 168.240 0.392 10 0 ACAERN Cc1cc(N2CCC(=O)C2)no1 76595425 572369276 /nfs/dbraw/zinc/36/92/76/572369276.db2.gz RZJKXFAGNTWBBT-UHFFFAOYSA-N 0 0 166.180 0.762 10 0 ACAERN COc1nc2c(cc1N)CCN2 76595108 572369289 /nfs/dbraw/zinc/36/92/89/572369289.db2.gz CVIOTOPISYDXTC-UHFFFAOYSA-N 0 0 165.196 0.640 10 0 ACAERN CC(=O)O[C@H]1CCC(=O)C1 141094632 572369294 /nfs/dbraw/zinc/36/92/94/572369294.db2.gz ORIWALZMHBORDX-ZETCQYMHSA-N 0 0 142.154 0.671 10 0 ACAERN Cc1n[nH]cc1N1CCC(=O)C1 76595083 572369295 /nfs/dbraw/zinc/36/92/95/572369295.db2.gz CJBVYZULQMKFFX-UHFFFAOYSA-N 0 0 165.196 0.497 10 0 ACAERN [NH3+][C@@H]1C(=O)N[C@H]1C1CCCCC1 76596670 572369313 /nfs/dbraw/zinc/36/93/13/572369313.db2.gz PGUDBWFBAXXDOU-YUMQZZPRSA-N 0 0 168.240 0.392 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)NOC 307993175 572369317 /nfs/dbraw/zinc/36/93/17/572369317.db2.gz UYTHYFBFRXPEAU-NTSWFWBYSA-N 0 0 174.200 0.024 10 0 ACAERN CCOc1nc(CNC(C)C)no1 87117494 572369320 /nfs/dbraw/zinc/36/93/20/572369320.db2.gz NMRCVJIGDJFHMY-UHFFFAOYSA-N 0 0 185.227 0.966 10 0 ACAERN CCc1n[nH]c2c1C(=O)COC2 76595379 572369345 /nfs/dbraw/zinc/36/93/45/572369345.db2.gz JEHZCXOVKBOHAV-UHFFFAOYSA-N 0 0 166.180 0.685 10 0 ACAERN CCC[C@@H](O)C[C@H](O)/C=C/CO 307993314 572369350 /nfs/dbraw/zinc/36/93/50/572369350.db2.gz YZKUMOOXRKKFHV-ZZDZINKYSA-N 0 0 174.240 0.447 10 0 ACAERN Nc1cnc2c(c1)C[S@@](=O)C2 76596525 572369361 /nfs/dbraw/zinc/36/93/61/572369361.db2.gz MEMJLFXBSMERAY-NSHDSACASA-N 0 0 168.221 0.426 10 0 ACAERN CCOC(=O)[C@](C)(N)CCCO 308000348 572369469 /nfs/dbraw/zinc/36/94/69/572369469.db2.gz GVFJYVLJMTWXID-MRVPVSSYSA-N 0 0 175.228 0.039 10 0 ACAERN Nc1cnc2c(c1)C[S@](=O)C2 76596527 572369477 /nfs/dbraw/zinc/36/94/77/572369477.db2.gz MEMJLFXBSMERAY-LLVKDONJSA-N 0 0 168.221 0.426 10 0 ACAERN CC[C@@H](CO)C(=O)N[C@H](C)CF 307992794 572369482 /nfs/dbraw/zinc/36/94/82/572369482.db2.gz UQQMHMQDQWUPKJ-RQJHMYQMSA-N 0 0 177.219 0.479 10 0 ACAERN CCOCCO[C@@H]1CCC[C@@H]1O 44217397 572369513 /nfs/dbraw/zinc/36/95/13/572369513.db2.gz PUZBWRLWFYBZTR-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])[C@@H]1CCC=CO1 44216441 572369587 /nfs/dbraw/zinc/36/95/87/572369587.db2.gz YCHRUTMGRICOQA-RQJHMYQMSA-N 0 0 171.196 0.481 10 0 ACAERN Cc1cnc(N2CC[C@@H](O)C2)o1 76596485 572369647 /nfs/dbraw/zinc/36/96/47/572369647.db2.gz HGTNTTVDCANGSZ-SSDOTTSWSA-N 0 0 168.196 0.554 10 0 ACAERN [NH3+][C@H]1CC(=O)N[C@@H]1C1CCCC1 76596762 572369651 /nfs/dbraw/zinc/36/96/51/572369651.db2.gz CZGSBRBABQYFTA-IONNQARKSA-N 0 0 168.240 0.392 10 0 ACAERN [NH3+][C@H]1CC(=O)N[C@H]1C1CCCC1 76596764 572369670 /nfs/dbraw/zinc/36/96/70/572369670.db2.gz CZGSBRBABQYFTA-CBAPKCEASA-N 0 0 168.240 0.392 10 0 ACAERN COC(=O)[C@H](C)C(=O)[C@@H]1CCCO1 83714480 572369675 /nfs/dbraw/zinc/36/96/75/572369675.db2.gz SQOMYCNJPQEXLN-RQJHMYQMSA-N 0 0 186.207 0.544 10 0 ACAERN Cc1cc([C@@H]([NH3+])CC(=O)[O-])n(C)n1 44219152 572369681 /nfs/dbraw/zinc/36/96/81/572369681.db2.gz DUJGYXFLRACTOP-LURJTMIESA-N 0 0 183.211 0.203 10 0 ACAERN COC(=O)[C@@]1(F)[C@@H]2CCC(=O)[C@@H]21 196763014 572376662 /nfs/dbraw/zinc/37/66/62/572376662.db2.gz LRCLUKHSHANXMR-UEYSZJFGSA-N 0 0 172.155 0.477 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@H]1C1CC1 23839392 572369807 /nfs/dbraw/zinc/36/98/07/572369807.db2.gz FQLRUIIPOVHNBF-WDSKDSINSA-N 0 0 141.170 0.069 10 0 ACAERN [NH3+][C@@H]1CC(=O)N[C@H]1C1CCCC1 76596760 572369827 /nfs/dbraw/zinc/36/98/27/572369827.db2.gz CZGSBRBABQYFTA-APPZFPTMSA-N 0 0 168.240 0.392 10 0 ACAERN Cc1nnc(C[C@@H](C)O)s1 83585464 572369846 /nfs/dbraw/zinc/36/98/46/572369846.db2.gz NERPIGDWMXXHLH-SCSAIBSYSA-N 0 0 158.226 0.770 10 0 ACAERN Cn1cc2c(c1C=O)COCC2 76595022 572369867 /nfs/dbraw/zinc/36/98/67/572369867.db2.gz YDVDKOFMYASVBH-UHFFFAOYSA-N 0 0 165.192 0.910 10 0 ACAERN O=Cc1cn2c(n1)OCCCC2 76595392 572369895 /nfs/dbraw/zinc/36/98/95/572369895.db2.gz ODJKZVWVDZETAW-UHFFFAOYSA-N 0 0 166.180 0.868 10 0 ACAERN COc1nc(C)nc(C=O)c1C 76595381 572369906 /nfs/dbraw/zinc/36/99/06/572369906.db2.gz TWZDTNXJIVLQNF-UHFFFAOYSA-N 0 0 166.180 0.915 10 0 ACAERN CCC(CC)C(=O)NCNC(N)=O 238222531 572369987 /nfs/dbraw/zinc/36/99/87/572369987.db2.gz UZCFOXYEJFIWGZ-UHFFFAOYSA-N 0 0 187.243 0.165 10 0 ACAERN COC(=O)COc1cncc(F)c1 307994197 572370093 /nfs/dbraw/zinc/37/00/93/572370093.db2.gz UPMCUXUIFGBXDW-UHFFFAOYSA-N 0 0 185.154 0.773 10 0 ACAERN CCc1nc2c([nH]1)CNCC2=O 76595068 572370158 /nfs/dbraw/zinc/37/01/58/572370158.db2.gz UHXBNGWJOAITEE-UHFFFAOYSA-N 0 0 165.196 0.258 10 0 ACAERN CCc1ncnc(OC)c1C=O 76595384 572370163 /nfs/dbraw/zinc/37/01/63/572370163.db2.gz IBCNEUWBWNLAQD-UHFFFAOYSA-N 0 0 166.180 0.860 10 0 ACAERN Cc1nc([C@H]([NH3+])CC(=O)[O-])c[nH]1 44217480 572370186 /nfs/dbraw/zinc/37/01/86/572370186.db2.gz CSGPDPNUTGNWTQ-RXMQYKEDSA-N 0 0 169.184 0.193 10 0 ACAERN COc1nc(CNC(C)C)no1 87117497 572370200 /nfs/dbraw/zinc/37/02/00/572370200.db2.gz VMURTZFGMUZYGS-UHFFFAOYSA-N 0 0 171.200 0.576 10 0 ACAERN O=Cc1ncc2n1CCSC2 76596529 572370222 /nfs/dbraw/zinc/37/02/22/572370222.db2.gz OWOFBZZPPHOCKL-UHFFFAOYSA-N 0 0 168.221 0.942 10 0 ACAERN COCCn1nccc1CCO 307994602 572370224 /nfs/dbraw/zinc/37/02/24/572370224.db2.gz ALAASGUOFAHGBE-UHFFFAOYSA-N 0 0 170.212 0.064 10 0 ACAERN Cc1nc([C@@H]([NH3+])CC(=O)[O-])c[nH]1 44217482 572370293 /nfs/dbraw/zinc/37/02/93/572370293.db2.gz CSGPDPNUTGNWTQ-YFKPBYRVSA-N 0 0 169.184 0.193 10 0 ACAERN [NH3+][C@H]1C(=O)N[C@H]1C1CCCCC1 76596673 572370313 /nfs/dbraw/zinc/37/03/13/572370313.db2.gz PGUDBWFBAXXDOU-SFYZADRCSA-N 0 0 168.240 0.392 10 0 ACAERN CC(C)c1nc[nH]c(=O)c1C=O 76595388 572370394 /nfs/dbraw/zinc/37/03/94/572370394.db2.gz YJHDGKUBSADXAK-UHFFFAOYSA-N 0 0 166.180 0.706 10 0 ACAERN Cc1cc([C@H]([NH3+])CC(=O)[O-])n(C)n1 44219146 572370415 /nfs/dbraw/zinc/37/04/15/572370415.db2.gz DUJGYXFLRACTOP-ZCFIWIBFSA-N 0 0 183.211 0.203 10 0 ACAERN CCCOCCN1C[C@@H](O)CO1 307995213 572370479 /nfs/dbraw/zinc/37/04/79/572370479.db2.gz BGKMCKGAFGUJAK-MRVPVSSYSA-N 0 0 175.228 0.021 10 0 ACAERN O=Cc1occ2c1NCC(=O)N2 76595322 572370481 /nfs/dbraw/zinc/37/04/81/572370481.db2.gz FMCJUDFACVDFKG-UHFFFAOYSA-N 0 0 166.136 0.456 10 0 ACAERN CCNCc1nc([C@H]2CCOC2)no1 83715832 572370541 /nfs/dbraw/zinc/37/05/41/572370541.db2.gz QRHBERCDCFTFDC-ZETCQYMHSA-N 0 0 197.238 0.683 10 0 ACAERN COC[C@@H](C)C(=O)N1CCSC1 307994547 572370551 /nfs/dbraw/zinc/37/05/51/572370551.db2.gz VPPFSPNZIMKHRQ-SSDOTTSWSA-N 0 0 189.280 0.802 10 0 ACAERN CCCc1cccn1CC(N)=O 238222583 572370564 /nfs/dbraw/zinc/37/05/64/572370564.db2.gz PYRBHUOCVDKTEQ-UHFFFAOYSA-N 0 0 166.224 0.926 10 0 ACAERN COc1nc(CNC2CC2)no1 87117503 572370599 /nfs/dbraw/zinc/37/05/99/572370599.db2.gz YKDVBIORAFZNNY-UHFFFAOYSA-N 0 0 169.184 0.330 10 0 ACAERN Cc1cnc(N2CCC(=O)C2)o1 76595429 572370633 /nfs/dbraw/zinc/37/06/33/572370633.db2.gz GWTPCFATXBPVSQ-UHFFFAOYSA-N 0 0 166.180 0.762 10 0 ACAERN CCOCCOCC[C@@H](C)O 44216980 572370643 /nfs/dbraw/zinc/37/06/43/572370643.db2.gz CHYUQFKJEYUQPI-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN Cc1n[nH]cc1N1CC[C@H](O)C1 76596004 572370648 /nfs/dbraw/zinc/37/06/48/572370648.db2.gz TVRCMIHZEOTIKC-ZETCQYMHSA-N 0 0 167.212 0.289 10 0 ACAERN CC(C)[C@@H](O)CC(=O)NC1CC1 307994994 572370738 /nfs/dbraw/zinc/37/07/38/572370738.db2.gz BBURFCJTFGDROS-QMMMGPOBSA-N 0 0 171.240 0.672 10 0 ACAERN CN1CCCn2nc(C=O)cc21 76595131 572370758 /nfs/dbraw/zinc/37/07/58/572370758.db2.gz YWZUWDLPXXHHFD-UHFFFAOYSA-N 0 0 165.196 0.536 10 0 ACAERN CCCC[C@H](O)[C@@H](O)[C@@H](C)O 117045152 572370822 /nfs/dbraw/zinc/37/08/22/572370822.db2.gz WAFOSDMKSJGJBX-CSMHCCOUSA-N 0 0 162.229 0.279 10 0 ACAERN O=C1COC[C@H]1Cc1cn[nH]c1 76595421 572370823 /nfs/dbraw/zinc/37/08/23/572370823.db2.gz OPKORNLILHPOTQ-SSDOTTSWSA-N 0 0 166.180 0.168 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])[C@H]1CCC=CO1 44216443 572370824 /nfs/dbraw/zinc/37/08/24/572370824.db2.gz YCHRUTMGRICOQA-NKWVEPMBSA-N 0 0 171.196 0.481 10 0 ACAERN Cc1cc(N2CC[C@@H](O)C2)no1 76596480 572370843 /nfs/dbraw/zinc/37/08/43/572370843.db2.gz PFWGIHCACMXWNJ-SSDOTTSWSA-N 0 0 168.196 0.554 10 0 ACAERN Cc1cnc(N2CC[C@H](O)C2)o1 76596483 572370849 /nfs/dbraw/zinc/37/08/49/572370849.db2.gz HGTNTTVDCANGSZ-ZETCQYMHSA-N 0 0 168.196 0.554 10 0 ACAERN CCc1ncnc(C=O)c1OC 76595382 572370893 /nfs/dbraw/zinc/37/08/93/572370893.db2.gz VZUMGYWUOXNUSB-UHFFFAOYSA-N 0 0 166.180 0.860 10 0 ACAERN Cc1coc(N2CCC(=O)C2)n1 76595431 572370903 /nfs/dbraw/zinc/37/09/03/572370903.db2.gz AFJWIBLOORUPLJ-UHFFFAOYSA-N 0 0 166.180 0.762 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])[C@@H]1CCC=CO1 44216446 572370911 /nfs/dbraw/zinc/37/09/11/572370911.db2.gz YCHRUTMGRICOQA-BQBZGAKWSA-N 0 0 171.196 0.481 10 0 ACAERN OCCOC[C@@H]1CCCCO1 44221003 572371022 /nfs/dbraw/zinc/37/10/22/572371022.db2.gz BMZMZVWLLBPAJY-QMMMGPOBSA-N 0 0 160.213 0.564 10 0 ACAERN COC(=O)[C@@H](C)C(=O)[C@H]1CCCO1 83714482 572371079 /nfs/dbraw/zinc/37/10/79/572371079.db2.gz SQOMYCNJPQEXLN-NKWVEPMBSA-N 0 0 186.207 0.544 10 0 ACAERN COC(=O)[C@H](C)C(=O)[C@H]1CCCO1 83714483 572371129 /nfs/dbraw/zinc/37/11/29/572371129.db2.gz SQOMYCNJPQEXLN-RNFRBKRXSA-N 0 0 186.207 0.544 10 0 ACAERN CC[C@@H]1COC[C@@]12NNC(=O)[C@H]2CC 714384222 572371208 /nfs/dbraw/zinc/37/12/08/572371208.db2.gz FHDOSWJDZASEFN-NQMVMOMDSA-N 0 0 198.266 0.442 10 0 ACAERN Nc1scc2c1NC(=O)CN2 76597249 572371455 /nfs/dbraw/zinc/37/14/55/572371455.db2.gz SHEQSPKUDRNHPK-UHFFFAOYSA-N 0 0 169.209 0.694 10 0 ACAERN OCCOC[C@H]1CCCCO1 44221007 572371409 /nfs/dbraw/zinc/37/14/09/572371409.db2.gz BMZMZVWLLBPAJY-MRVPVSSYSA-N 0 0 160.213 0.564 10 0 ACAERN C[C@@H](C[NH3+])n1cncc1C(=O)[O-] 76597214 572371528 /nfs/dbraw/zinc/37/15/28/572371528.db2.gz WQTQBCCCONXGSG-YFKPBYRVSA-N 0 0 169.184 0.101 10 0 ACAERN CCOc1nc(CNC2CC2)no1 87117501 572371653 /nfs/dbraw/zinc/37/16/53/572371653.db2.gz UXLKHNAEVDAIAK-UHFFFAOYSA-N 0 0 183.211 0.720 10 0 ACAERN COCO[C@H](C)Cc1ncc[nH]1 307994517 572371805 /nfs/dbraw/zinc/37/18/05/572371805.db2.gz VMXTXPQCLSQVAT-SSDOTTSWSA-N 0 0 170.212 0.961 10 0 ACAERN CC[C@@H](NN)c1cn(CC)cn1 307994684 572371834 /nfs/dbraw/zinc/37/18/34/572371834.db2.gz APJRXHOXOMHUGJ-SSDOTTSWSA-N 0 0 168.244 0.817 10 0 ACAERN CCC(=O)[C@@H](C)C(=O)OCCO 238222712 572371836 /nfs/dbraw/zinc/37/18/36/572371836.db2.gz FEUCCYXKPZVODT-ZCFIWIBFSA-N 0 0 174.196 0.137 10 0 ACAERN NC(=O)Cc1cc2c(cc1N)OCO2 141097926 572371849 /nfs/dbraw/zinc/37/18/49/572371849.db2.gz IQVUUHWMSIBLBP-UHFFFAOYSA-N 0 0 194.190 0.025 10 0 ACAERN O=C([O-])[C@@H]1CC[NH+]2CCC1CC2 76597261 572371900 /nfs/dbraw/zinc/37/19/00/572371900.db2.gz FXIYSVBJTKMXIF-MRVPVSSYSA-N 0 0 169.224 0.803 10 0 ACAERN CCC(=O)Oc1c(CO)occc1=O 238221188 572372031 /nfs/dbraw/zinc/37/20/31/572372031.db2.gz YBRINKPZIWCQID-UHFFFAOYSA-N 0 0 198.174 0.448 10 0 ACAERN CC/C=C/C[C@@H](O)C(=O)OC 238221618 572372035 /nfs/dbraw/zinc/37/20/35/572372035.db2.gz MCLIVBJRQRIEDE-SMMXGFFBSA-N 0 0 158.197 0.877 10 0 ACAERN C[C@H](CC[NH2+]CCN)CCC(=O)[O-] 83682168 572372044 /nfs/dbraw/zinc/37/20/44/572372044.db2.gz VJGQKALKFZAVAC-QMMMGPOBSA-N 0 0 188.271 0.426 10 0 ACAERN COC(/C=C/C1OCCO1)OC 44228485 572372121 /nfs/dbraw/zinc/37/21/21/572372121.db2.gz WRBYMZBQERMDHF-ONEGZZNKSA-N 0 0 174.196 0.534 10 0 ACAERN C[C@@H]([C@@H](C)O)[N@H+](CC(=O)[O-])C1CC1 87136268 572372194 /nfs/dbraw/zinc/37/21/94/572372194.db2.gz SGXMDYQKAHECMG-NKWVEPMBSA-N 0 0 187.239 0.305 10 0 ACAERN CCc1nnnn1CCCCF 307994815 572372200 /nfs/dbraw/zinc/37/22/00/572372200.db2.gz VSKYLPBHPCHZJN-UHFFFAOYSA-N 0 0 172.207 0.985 10 0 ACAERN CCCCOC(=O)c1nnc(N)o1 238221432 572372204 /nfs/dbraw/zinc/37/22/04/572372204.db2.gz UVFPOMBIHWRJHI-UHFFFAOYSA-N 0 0 185.183 0.609 10 0 ACAERN CCCCN1C[C@@](C)(C(N)=O)N=N1 238222327 572376742 /nfs/dbraw/zinc/37/67/42/572376742.db2.gz XBKGGKITUVUHNV-QMMMGPOBSA-N 0 0 184.243 0.713 10 0 ACAERN O=Cc1nnc2n1CCSC2 76597257 572372247 /nfs/dbraw/zinc/37/22/47/572372247.db2.gz JVTYHSKGHOZYJK-UHFFFAOYSA-N 0 0 169.209 0.337 10 0 ACAERN COCC(=O)C[C@H](C)[C@@H](C)O 87131765 572372248 /nfs/dbraw/zinc/37/22/48/572372248.db2.gz VCASMODKPMVLCI-NKWVEPMBSA-N 0 0 160.213 0.609 10 0 ACAERN COCO[C@@H](C)Cc1ncc[nH]1 307994518 572372282 /nfs/dbraw/zinc/37/22/82/572372282.db2.gz VMXTXPQCLSQVAT-ZETCQYMHSA-N 0 0 170.212 0.961 10 0 ACAERN C[C@@H](C[NH3+])n1cnc(C(=O)[O-])c1 76597225 572372301 /nfs/dbraw/zinc/37/23/01/572372301.db2.gz NWELONCLVNFQNB-YFKPBYRVSA-N 0 0 169.184 0.101 10 0 ACAERN C[C@H]([NH3+])CCC[C@@H](C)c1n[nH]c(=O)[n-]1 83681771 572372303 /nfs/dbraw/zinc/37/23/03/572372303.db2.gz UVUZPCDAAUKDER-RQJHMYQMSA-N 0 0 198.270 0.719 10 0 ACAERN Cc1cc(CN[C@@H](C)[C@H](C)O)no1 87129222 572373611 /nfs/dbraw/zinc/37/36/11/572373611.db2.gz LKMGDXKSYQEROZ-YUMQZZPRSA-N 0 0 184.239 0.842 10 0 ACAERN CC[C@H](NN)c1cn(CC)cn1 307994686 572372411 /nfs/dbraw/zinc/37/24/11/572372411.db2.gz APJRXHOXOMHUGJ-ZETCQYMHSA-N 0 0 168.244 0.817 10 0 ACAERN C[C@@]1(C2CC2)CC[C@@H](C(=O)[O-])[NH2+]1 76597287 572372413 /nfs/dbraw/zinc/37/24/13/572372413.db2.gz SKGBRELQUVXCKI-CBAPKCEASA-N 0 0 169.224 0.992 10 0 ACAERN CC1(C)[C@H](C(=O)[O-])[C@@]12CC[NH2+]C2 76597332 572372431 /nfs/dbraw/zinc/37/24/31/572372431.db2.gz PGOSKHWIVUEVIJ-RCOVLWMOSA-N 0 0 169.224 0.707 10 0 ACAERN COCC(=O)C[C@@H](C)[C@@H](C)O 87131766 572372432 /nfs/dbraw/zinc/37/24/32/572372432.db2.gz VCASMODKPMVLCI-RNFRBKRXSA-N 0 0 160.213 0.609 10 0 ACAERN C[C@H](O)COCC1CC1 44231837 572372436 /nfs/dbraw/zinc/37/24/36/572372436.db2.gz GADJWIOQOPQYFO-LURJTMIESA-N 0 0 130.187 0.794 10 0 ACAERN C[C@@H]([C@@H](C)O)[N@H+](C)C(C)(C)C(=O)[O-] 87136482 572372455 /nfs/dbraw/zinc/37/24/55/572372455.db2.gz IZHSNIVDESMHIV-NKWVEPMBSA-N 0 0 189.255 0.551 10 0 ACAERN COCC(=O)C[C@@H](C)[C@H](C)O 87131768 572372495 /nfs/dbraw/zinc/37/24/95/572372495.db2.gz VCASMODKPMVLCI-RQJHMYQMSA-N 0 0 160.213 0.609 10 0 ACAERN CCCCC[C@@H]1NC(=O)CNC1=O 238221901 572372522 /nfs/dbraw/zinc/37/25/22/572372522.db2.gz NISCVLNPJCCTKM-ZETCQYMHSA-N 0 0 184.239 0.181 10 0 ACAERN CCCOCCN1C[C@H](O)CO1 307995214 572372537 /nfs/dbraw/zinc/37/25/37/572372537.db2.gz BGKMCKGAFGUJAK-QMMMGPOBSA-N 0 0 175.228 0.021 10 0 ACAERN Nc1cc2c(s1)NC(=O)CN2 76597248 572372552 /nfs/dbraw/zinc/37/25/52/572372552.db2.gz ZQXRMKPETPWVKR-UHFFFAOYSA-N 0 0 169.209 0.694 10 0 ACAERN C[C@@H](O)CCNC(=O)C(C)(C)F 307994310 572372604 /nfs/dbraw/zinc/37/26/04/572372604.db2.gz AJBHBGZATRRWAT-ZCFIWIBFSA-N 0 0 177.219 0.622 10 0 ACAERN CCC[C@H]([NH2+][C@H](C)[C@@H](C)O)C(=O)[O-] 87136184 572372655 /nfs/dbraw/zinc/37/26/55/572372655.db2.gz OXRZXDZTVJYDDD-PRJMDXOYSA-N 0 0 189.255 0.599 10 0 ACAERN C[C@@H](CCC[C@@H](C)[NH3+])c1n[nH]c(=O)[n-]1 83681768 572372675 /nfs/dbraw/zinc/37/26/75/572372675.db2.gz UVUZPCDAAUKDER-NKWVEPMBSA-N 0 0 198.270 0.719 10 0 ACAERN C[C@H](CC[NH2+]CCO)CCC(=O)[O-] 83681994 572372706 /nfs/dbraw/zinc/37/27/06/572372706.db2.gz DKYUYBQSQDJVAU-QMMMGPOBSA-N 0 0 189.255 0.459 10 0 ACAERN C[C@H](O)[C@H](C)[NH+]1CC(CC(=O)[O-])C1 87136669 572372732 /nfs/dbraw/zinc/37/27/32/572372732.db2.gz SWFVHSDVACPNQJ-BQBZGAKWSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H]([NH3+])CCC[C@@H](C)c1n[nH]c(=O)[n-]1 83681769 572372737 /nfs/dbraw/zinc/37/27/37/572372737.db2.gz UVUZPCDAAUKDER-RNFRBKRXSA-N 0 0 198.270 0.719 10 0 ACAERN CC(C)(CC[NH3+])CCc1n[nH]c(=O)[n-]1 83681767 572372779 /nfs/dbraw/zinc/37/27/79/572372779.db2.gz SLKKJGMYDIEJEM-UHFFFAOYSA-N 0 0 198.270 0.406 10 0 ACAERN Cc1nn(C)c(C)c1CCON 76597349 572372793 /nfs/dbraw/zinc/37/27/93/572372793.db2.gz IRJMQAMDUZGLFE-UHFFFAOYSA-N 0 0 169.228 0.470 10 0 ACAERN COC(=O)CNCCCCCF 307995160 572372891 /nfs/dbraw/zinc/37/28/91/572372891.db2.gz BAJCUHNPMSFSGC-UHFFFAOYSA-N 0 0 177.219 0.889 10 0 ACAERN CC(C)[C@H](O)CC(=O)NC1CC1 307994984 572372900 /nfs/dbraw/zinc/37/29/00/572372900.db2.gz BBURFCJTFGDROS-MRVPVSSYSA-N 0 0 171.240 0.672 10 0 ACAERN c1c[nH]c(C2OCCO2)n1 44229270 572372966 /nfs/dbraw/zinc/37/29/66/572372966.db2.gz YKLHTFLODWHCFD-UHFFFAOYSA-N 0 0 140.142 0.455 10 0 ACAERN C[C@H](C[NH3+])n1cncc1C(=O)[O-] 76597216 572373004 /nfs/dbraw/zinc/37/30/04/572373004.db2.gz WQTQBCCCONXGSG-RXMQYKEDSA-N 0 0 169.184 0.101 10 0 ACAERN c1nc(C2OCCO2)c[nH]1 44229511 572373005 /nfs/dbraw/zinc/37/30/05/572373005.db2.gz HWBYRMJFXRCOJC-UHFFFAOYSA-N 0 0 140.142 0.455 10 0 ACAERN Cc1cc(CN[C@H](C)[C@H](C)O)no1 87129224 572373057 /nfs/dbraw/zinc/37/30/57/572373057.db2.gz LKMGDXKSYQEROZ-SFYZADRCSA-N 0 0 184.239 0.842 10 0 ACAERN C[C@H](O)[C@H](C)[NH2+]C(C)(C)C(=O)[O-] 87136679 572373087 /nfs/dbraw/zinc/37/30/87/572373087.db2.gz DAKUBCAZSYHAHI-WDSKDSINSA-N 0 0 175.228 0.209 10 0 ACAERN C[C@H](O)[C@@H](C)[NH+]1CC(CC(=O)[O-])C1 87136672 572373110 /nfs/dbraw/zinc/37/31/10/572373110.db2.gz SWFVHSDVACPNQJ-RQJHMYQMSA-N 0 0 187.239 0.162 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@H](C)[C@@H](C)O 87136297 572373134 /nfs/dbraw/zinc/37/31/34/572373134.db2.gz PVEHFJZKOHUMJK-RNFRBKRXSA-N 0 0 175.228 0.162 10 0 ACAERN CCN(CC)C(=O)C1=NCCCN1 238223792 572376750 /nfs/dbraw/zinc/37/67/50/572376750.db2.gz IRTFHVCEMTYKJD-UHFFFAOYSA-N 0 0 183.255 0.247 10 0 ACAERN Cc1cc(CN[C@H](C)[C@@H](C)O)no1 87129220 572373686 /nfs/dbraw/zinc/37/36/86/572373686.db2.gz LKMGDXKSYQEROZ-HTQZYQBOSA-N 0 0 184.239 0.842 10 0 ACAERN C1COC(C2CC2)O1 44228923 572373183 /nfs/dbraw/zinc/37/31/83/572373183.db2.gz ZQBTZDUSXWJHNU-UHFFFAOYSA-N 0 0 114.144 0.769 10 0 ACAERN C[C@H](O)[C@H](C)[NH2+][C@H](C(=O)[O-])C1CC1 87136469 572373188 /nfs/dbraw/zinc/37/31/88/572373188.db2.gz ANPLFSLDSGBELC-HAFWLYHUSA-N 0 0 187.239 0.209 10 0 ACAERN C[C@]1(C2CC2)CC[C@H](C(=O)[O-])[NH2+]1 76597280 572373220 /nfs/dbraw/zinc/37/32/20/572373220.db2.gz SKGBRELQUVXCKI-VXNVDRBHSA-N 0 0 169.224 0.992 10 0 ACAERN C[C@@H]1C[C@]2(CCC[C@@H]2O)C(=O)N1 76597299 572373325 /nfs/dbraw/zinc/37/33/25/572373325.db2.gz WSBDYKCWPPGSQK-FJXKBIBVSA-N 0 0 169.224 0.426 10 0 ACAERN CC1(C)[C@H](C(=O)[O-])[C@]12CC[NH2+]C2 76597345 572373415 /nfs/dbraw/zinc/37/34/15/572373415.db2.gz PGOSKHWIVUEVIJ-IMTBSYHQSA-N 0 0 169.224 0.707 10 0 ACAERN Cn1ccnc1C1OCCO1 44229171 572373459 /nfs/dbraw/zinc/37/34/59/572373459.db2.gz LKWGEZRGJZMRKM-UHFFFAOYSA-N 0 0 154.169 0.466 10 0 ACAERN CC[C@@H](C(=O)NCCF)C(N)=S 308002482 572373468 /nfs/dbraw/zinc/37/34/68/572373468.db2.gz ISKMGEBKBQNVHB-RXMQYKEDSA-N 0 0 192.259 0.384 10 0 ACAERN CC/C=C/C[C@@H](O)[C@@H]1COC(=O)N1 238221782 572373512 /nfs/dbraw/zinc/37/35/12/572373512.db2.gz PHHQYPNBYHDRNW-XMYQNILUSA-N 0 0 185.223 0.812 10 0 ACAERN [O-][n+]1ccc(C2OCCO2)cc1 44229523 572373548 /nfs/dbraw/zinc/37/35/48/572373548.db2.gz BKZBOXSXBPRRCR-UHFFFAOYSA-N 0 0 167.164 0.365 10 0 ACAERN C[C@@H]([C@@H](C)O)[N@H+](C)C[C@@H](C)C(=O)[O-] 87136356 572373592 /nfs/dbraw/zinc/37/35/92/572373592.db2.gz CYDQIXTYZCPRTH-GJMOJQLCSA-N 0 0 189.255 0.408 10 0 ACAERN CC(C)S(=O)(=O)CCNCCF 307995525 572373628 /nfs/dbraw/zinc/37/36/28/572373628.db2.gz BQECSSVIGMOEJV-UHFFFAOYSA-N 0 0 197.275 0.369 10 0 ACAERN C[C@@H](O)[C@@H](C)[N@H+](C)C(C)(C)C(=O)[O-] 87136484 572373630 /nfs/dbraw/zinc/37/36/30/572373630.db2.gz IZHSNIVDESMHIV-RNFRBKRXSA-N 0 0 189.255 0.551 10 0 ACAERN CC(C)(C)O[C@@H]1COCC[C@@H]1O 44226392 572373652 /nfs/dbraw/zinc/37/36/52/572373652.db2.gz TYAZYBAKOQGJBG-JGVFFNPUSA-N 0 0 174.240 0.951 10 0 ACAERN C[C@H](O)[C@H](C)[N@H+](C)C(C)(C)C(=O)[O-] 87136486 572373718 /nfs/dbraw/zinc/37/37/18/572373718.db2.gz IZHSNIVDESMHIV-BQBZGAKWSA-N 0 0 189.255 0.551 10 0 ACAERN C/C=C/C(=O)N(CC)C[C@H](C)O 307996337 572373723 /nfs/dbraw/zinc/37/37/23/572373723.db2.gz WOECFXUWOYGKEK-JQTRYQTASA-N 0 0 171.240 0.792 10 0 ACAERN C[C@H]([NH2+]C(C)(C)C(=O)[O-])[C@@H](C)O 87136675 572373804 /nfs/dbraw/zinc/37/38/04/572373804.db2.gz DAKUBCAZSYHAHI-NTSWFWBYSA-N 0 0 175.228 0.209 10 0 ACAERN CC(C)OCCCC1(O)COC1 689627492 572373825 /nfs/dbraw/zinc/37/38/25/572373825.db2.gz JAPIQVFCKASKFH-UHFFFAOYSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@]1(C2CC2)CC[C@@H](C(=O)[O-])[NH2+]1 76597285 572373843 /nfs/dbraw/zinc/37/38/43/572373843.db2.gz SKGBRELQUVXCKI-IONNQARKSA-N 0 0 169.224 0.992 10 0 ACAERN C[C@@H]1C[C@@]2(CCC[C@@H]2O)C(=O)N1 76597296 572373877 /nfs/dbraw/zinc/37/38/77/572373877.db2.gz WSBDYKCWPPGSQK-BKPPORCPSA-N 0 0 169.224 0.426 10 0 ACAERN CC(C)[N@H+](CC(=O)[O-])[C@H](C)[C@@H](C)O 87136234 572373788 /nfs/dbraw/zinc/37/37/88/572373788.db2.gz VFHVWQQPGXPORP-HTQZYQBOSA-N 0 0 189.255 0.551 10 0 ACAERN COC[C@@H](C)Sc1nncn1N 307996342 572373900 /nfs/dbraw/zinc/37/39/00/572373900.db2.gz WOIXVTPQFYNIST-RXMQYKEDSA-N 0 0 188.256 0.119 10 0 ACAERN CC(C)[N@H+](CC(=O)[O-])[C@@H](C)[C@@H](C)O 87136231 572373923 /nfs/dbraw/zinc/37/39/23/572373923.db2.gz VFHVWQQPGXPORP-JGVFFNPUSA-N 0 0 189.255 0.551 10 0 ACAERN CCCC(=O)NO[C@H]1CCOC1 307995844 572373924 /nfs/dbraw/zinc/37/39/24/572373924.db2.gz WGIGAEIYGIVMRA-ZETCQYMHSA-N 0 0 173.212 0.623 10 0 ACAERN C/C=C\[C@@H](O)CNCC(=O)OCC 307995515 572373936 /nfs/dbraw/zinc/37/39/36/572373936.db2.gz ASYMIVWRSBMYCJ-QIUOEGRZSA-N 0 0 187.239 0.076 10 0 ACAERN CCCOC(=O)CNC(=O)CC 308002707 572373946 /nfs/dbraw/zinc/37/39/46/572373946.db2.gz BKGZNHRWXMXISP-UHFFFAOYSA-N 0 0 173.212 0.466 10 0 ACAERN CCOC(=O)[C@H](C)N[C@@H](C)[C@@H](C)O 87128863 572373961 /nfs/dbraw/zinc/37/39/61/572373961.db2.gz XRJLIMRLJWUEFA-BIIVOSGPSA-N 0 0 189.255 0.297 10 0 ACAERN COC(=O)CNC[C@H]1CC1(C)C 234535187 572373971 /nfs/dbraw/zinc/37/39/71/572373971.db2.gz UOBILWHROIITSR-SSDOTTSWSA-N 0 0 171.240 0.795 10 0 ACAERN CCN1C[C@@H](C(=O)[O-])C[C@@H]([NH2+]C)C1 250318739 572373989 /nfs/dbraw/zinc/37/39/89/572373989.db2.gz MUBZOTDODAKKQW-JGVFFNPUSA-N 0 0 186.255 0.001 10 0 ACAERN CC1(C)[C@@H](C(=O)[O-])[C@]12CC[NH2+]C2 76597347 572374045 /nfs/dbraw/zinc/37/40/45/572374045.db2.gz PGOSKHWIVUEVIJ-HZGVNTEJSA-N 0 0 169.224 0.707 10 0 ACAERN C[N@@H+]1CC[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]21 76597273 572374051 /nfs/dbraw/zinc/37/40/51/572374051.db2.gz ISZRLWNENKNRHQ-PRJMDXOYSA-N 0 0 169.224 0.801 10 0 ACAERN CCOC(=O)[C@H](C)N[C@H](C)[C@@H](C)O 87128868 572374065 /nfs/dbraw/zinc/37/40/65/572374065.db2.gz XRJLIMRLJWUEFA-GJMOJQLCSA-N 0 0 189.255 0.297 10 0 ACAERN C[C@@H](CC[NH2+]CCO)CCC(=O)[O-] 83681995 572374084 /nfs/dbraw/zinc/37/40/84/572374084.db2.gz DKYUYBQSQDJVAU-MRVPVSSYSA-N 0 0 189.255 0.459 10 0 ACAERN O=C([O-])[C@H]1CC[NH+]2CCC1CC2 76597264 572374090 /nfs/dbraw/zinc/37/40/90/572374090.db2.gz FXIYSVBJTKMXIF-QMMMGPOBSA-N 0 0 169.224 0.803 10 0 ACAERN C[C@H](O)[C@H](C)Oc1ccc(CO)nc1 87131584 572374102 /nfs/dbraw/zinc/37/41/02/572374102.db2.gz FTMLLLSHONAMPO-YUMQZZPRSA-N 0 0 197.234 0.722 10 0 ACAERN c1ncc(C2OCCO2)cn1 44231564 572374109 /nfs/dbraw/zinc/37/41/09/572374109.db2.gz JXNFXDWTYNHHFZ-UHFFFAOYSA-N 0 0 152.153 0.522 10 0 ACAERN CCOC(=O)[C@](C)(O)CCCO 307996698 572374170 /nfs/dbraw/zinc/37/41/70/572374170.db2.gz CKKFFMPXSQEFBT-MRVPVSSYSA-N 0 0 176.212 0.073 10 0 ACAERN NC(=O)NC1[C@@H]2C=CC=CC=C[C@@H]12 307996297 572374176 /nfs/dbraw/zinc/37/41/76/572374176.db2.gz YEEJKCACBVUEPV-ZAZKALAHSA-N 0 0 176.219 0.952 10 0 ACAERN C[C@H](O)[C@@H](C)[N@H+](CC(=O)[O-])C1CC1 87136278 572374180 /nfs/dbraw/zinc/37/41/80/572374180.db2.gz SGXMDYQKAHECMG-RQJHMYQMSA-N 0 0 187.239 0.305 10 0 ACAERN C[C@H](O)[C@@H](C)[NH2+]C(C)(C)C(=O)[O-] 87136681 572374236 /nfs/dbraw/zinc/37/42/36/572374236.db2.gz DAKUBCAZSYHAHI-RITPCOANSA-N 0 0 175.228 0.209 10 0 ACAERN C[C@H]([NH3+])CCC[C@H](C)c1n[nH]c(=O)[n-]1 83681770 572374282 /nfs/dbraw/zinc/37/42/82/572374282.db2.gz UVUZPCDAAUKDER-BQBZGAKWSA-N 0 0 198.270 0.719 10 0 ACAERN CONCCO[C@H]1CCCCO1 307995880 572374262 /nfs/dbraw/zinc/37/42/62/572374262.db2.gz WIZOZFXZTXPICB-QMMMGPOBSA-N 0 0 175.228 0.681 10 0 ACAERN CC[C@H](C(=O)[O-])[N@H+](C)[C@@H](C)[C@@H](C)O 87136398 572374303 /nfs/dbraw/zinc/37/43/03/572374303.db2.gz KTOCXFABVNCUSX-XLPZGREQSA-N 0 0 189.255 0.551 10 0 ACAERN C[C@H](CO)C[C@H](O)[C@@H](C)CCO 307996577 572374356 /nfs/dbraw/zinc/37/43/56/572374356.db2.gz CIDYRZDWAIXUQT-CIUDSAMLSA-N 0 0 176.256 0.384 10 0 ACAERN CC(C)(C)O[C@H]1COCC[C@@H]1O 44226397 572374363 /nfs/dbraw/zinc/37/43/63/572374363.db2.gz TYAZYBAKOQGJBG-YUMQZZPRSA-N 0 0 174.240 0.951 10 0 ACAERN CCCNS(=O)(=O)N1CC(C)C1 307996288 572374373 /nfs/dbraw/zinc/37/43/73/572374373.db2.gz WNASNPNLTGLNLE-UHFFFAOYSA-N 0 0 192.284 0.183 10 0 ACAERN OCc1ccc(C2OCCO2)o1 44227320 572374418 /nfs/dbraw/zinc/37/44/18/572374418.db2.gz DWGSVMSTQGGNMD-UHFFFAOYSA-N 0 0 170.164 0.817 10 0 ACAERN C[C@@H](O)[C@@H](C)[NH+]1CC(CC(=O)[O-])C1 87136666 572374494 /nfs/dbraw/zinc/37/44/94/572374494.db2.gz SWFVHSDVACPNQJ-RNFRBKRXSA-N 0 0 187.239 0.162 10 0 ACAERN CC1(C)OC[C@H](C2OCCO2)O1 44229641 572374533 /nfs/dbraw/zinc/37/45/33/572374533.db2.gz GPUQAHZYEYLGOF-ZCFIWIBFSA-N 0 0 174.196 0.511 10 0 ACAERN CC[C@H](C(=O)NCCF)C(N)=S 308002484 572374565 /nfs/dbraw/zinc/37/45/65/572374565.db2.gz ISKMGEBKBQNVHB-YFKPBYRVSA-N 0 0 192.259 0.384 10 0 ACAERN C[C@@H](CC[NH2+]CCN)CCC(=O)[O-] 83682169 572374576 /nfs/dbraw/zinc/37/45/76/572374576.db2.gz VJGQKALKFZAVAC-MRVPVSSYSA-N 0 0 188.271 0.426 10 0 ACAERN Cc1cc(CN[C@@H](C)[C@@H](C)O)no1 87129219 572374628 /nfs/dbraw/zinc/37/46/28/572374628.db2.gz LKMGDXKSYQEROZ-JGVFFNPUSA-N 0 0 184.239 0.842 10 0 ACAERN CC1(C)[C@@H](C(=O)[O-])[C@@]12CC[NH2+]C2 76597337 572374657 /nfs/dbraw/zinc/37/46/57/572374657.db2.gz PGOSKHWIVUEVIJ-MUWHJKNJSA-N 0 0 169.224 0.707 10 0 ACAERN NC(=O)NC1[C@H]2C=CC=CC=C[C@H]12 307996295 572374683 /nfs/dbraw/zinc/37/46/83/572374683.db2.gz YEEJKCACBVUEPV-JVIMKECRSA-N 0 0 176.219 0.952 10 0 ACAERN COCC(=O)C[C@H](C)[C@H](C)O 87131767 572374686 /nfs/dbraw/zinc/37/46/86/572374686.db2.gz VCASMODKPMVLCI-BQBZGAKWSA-N 0 0 160.213 0.609 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@@H](C)[C@@H](C)O 87136294 572374761 /nfs/dbraw/zinc/37/47/61/572374761.db2.gz PVEHFJZKOHUMJK-NKWVEPMBSA-N 0 0 175.228 0.162 10 0 ACAERN C[C@H](O)[C@@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] 87136450 572374778 /nfs/dbraw/zinc/37/47/78/572374778.db2.gz QAEWZUOGANSWEB-VQVTYTSYSA-N 0 0 175.228 0.161 10 0 ACAERN CONCc1ccc(OC)nn1 308002444 572374787 /nfs/dbraw/zinc/37/47/87/572374787.db2.gz IPVPMVCRWTZWNU-UHFFFAOYSA-N 0 0 169.184 0.136 10 0 ACAERN C[C@@H]([C@@H](C)O)[N@H+](C)CCC(=O)[O-] 87136285 572374798 /nfs/dbraw/zinc/37/47/98/572374798.db2.gz VUYBEVHFFOJKOZ-NKWVEPMBSA-N 0 0 175.228 0.162 10 0 ACAERN CCOC(=O)[C@H](C)C1OCCO1 44228075 572374860 /nfs/dbraw/zinc/37/48/60/572374860.db2.gz OIBWVCBXCLBBDC-LURJTMIESA-N 0 0 174.196 0.559 10 0 ACAERN CC(C)[C@H](O)[C@@H](C)[C@@H](O)CCO 308002781 572374898 /nfs/dbraw/zinc/37/48/98/572374898.db2.gz BQZULKRQTFAJSB-CIUDSAMLSA-N 0 0 176.256 0.383 10 0 ACAERN CC[N@H+](CCC(=O)[O-])[C@H](C)[C@@H](C)O 87136307 572374906 /nfs/dbraw/zinc/37/49/06/572374906.db2.gz UQKAEYZPHXLAMS-HTQZYQBOSA-N 0 0 189.255 0.552 10 0 ACAERN COC(=O)C[C@@H](C)C(=O)N1CC1 307996656 572374911 /nfs/dbraw/zinc/37/49/11/572374911.db2.gz WSBYCQCFWJHVDH-ZCFIWIBFSA-N 0 0 171.196 0.028 10 0 ACAERN CCOC(=O)[C@@H](C)C1OCCO1 44228071 572374917 /nfs/dbraw/zinc/37/49/17/572374917.db2.gz OIBWVCBXCLBBDC-ZCFIWIBFSA-N 0 0 174.196 0.559 10 0 ACAERN Nc1cc2c(s1)NCC(=O)N2 76597255 572374926 /nfs/dbraw/zinc/37/49/26/572374926.db2.gz DDGRPYVELOUZBL-UHFFFAOYSA-N 0 0 169.209 0.694 10 0 ACAERN CC(C)(C)O[C@H]1COCC[C@H]1O 44226407 572374945 /nfs/dbraw/zinc/37/49/45/572374945.db2.gz TYAZYBAKOQGJBG-SFYZADRCSA-N 0 0 174.240 0.951 10 0 ACAERN CC(C)(C)O[C@@H]1COCC[C@H]1O 44226402 572374975 /nfs/dbraw/zinc/37/49/75/572374975.db2.gz TYAZYBAKOQGJBG-HTQZYQBOSA-N 0 0 174.240 0.951 10 0 ACAERN Oc1cc(O)c(C2OCCO2)c(O)c1 44227416 572374985 /nfs/dbraw/zinc/37/49/85/572374985.db2.gz FVGJXNMPBLGDMK-UHFFFAOYSA-N 0 0 198.174 0.849 10 0 ACAERN Cc1cc(C2OCCO2)n(C)n1 44231351 572374993 /nfs/dbraw/zinc/37/49/93/572374993.db2.gz VGEDSNDLOJLUBE-UHFFFAOYSA-N 0 0 168.196 0.774 10 0 ACAERN C[C@H](O)[C@@H](C)[N@H+](C)CCC(=O)[O-] 87136291 572375010 /nfs/dbraw/zinc/37/50/10/572375010.db2.gz VUYBEVHFFOJKOZ-RQJHMYQMSA-N 0 0 175.228 0.162 10 0 ACAERN CCCC(=O)NO[C@@H]1CCOC1 307995843 572375052 /nfs/dbraw/zinc/37/50/52/572375052.db2.gz WGIGAEIYGIVMRA-SSDOTTSWSA-N 0 0 173.212 0.623 10 0 ACAERN C[C@H](O)[C@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] 87136447 572375056 /nfs/dbraw/zinc/37/50/56/572375056.db2.gz QAEWZUOGANSWEB-ACZMJKKPSA-N 0 0 175.228 0.161 10 0 ACAERN CC(C)[C@H]([NH2+][C@@H](C)[C@@H](C)O)C(=O)[O-] 87131813 572375061 /nfs/dbraw/zinc/37/50/61/572375061.db2.gz OIESJVMCKOGCSS-RNJXMRFFSA-N 0 0 189.255 0.455 10 0 ACAERN Nc1scc2c1NCC(=O)N2 76597251 572375073 /nfs/dbraw/zinc/37/50/73/572375073.db2.gz VZQLMHACSRCFIU-UHFFFAOYSA-N 0 0 169.209 0.694 10 0 ACAERN C[C@H](O)[C@@H](C)Oc1ccc(CO)nc1 87131582 572375081 /nfs/dbraw/zinc/37/50/81/572375081.db2.gz FTMLLLSHONAMPO-JGVFFNPUSA-N 0 0 197.234 0.722 10 0 ACAERN C[C@H](O)[C@H](C)[N@H+](C)CCC(=O)[O-] 87136289 572375102 /nfs/dbraw/zinc/37/51/02/572375102.db2.gz VUYBEVHFFOJKOZ-BQBZGAKWSA-N 0 0 175.228 0.162 10 0 ACAERN C[C@@H](O)[C@@H](C)[N@H+](C)CCC(=O)[O-] 87136287 572375107 /nfs/dbraw/zinc/37/51/07/572375107.db2.gz VUYBEVHFFOJKOZ-RNFRBKRXSA-N 0 0 175.228 0.162 10 0 ACAERN C[C@H](CO)C[C@@H](O)[C@@H](C)CCO 307996579 572375116 /nfs/dbraw/zinc/37/51/16/572375116.db2.gz CIDYRZDWAIXUQT-XHNCKOQMSA-N 0 0 176.256 0.384 10 0 ACAERN CC[C@](C)([NH2+][C@@H](C)[C@@H](C)O)C(=O)[O-] 87136877 572375130 /nfs/dbraw/zinc/37/51/30/572375130.db2.gz QCLPBLGGKCNWJQ-OOZYFLPDSA-N 0 0 189.255 0.599 10 0 ACAERN C[C@H](CO)C[C@@H](O)[C@H](C)CCO 307996578 572375136 /nfs/dbraw/zinc/37/51/36/572375136.db2.gz CIDYRZDWAIXUQT-DJLDLDEBSA-N 0 0 176.256 0.384 10 0 ACAERN C[C@H](Oc1ccc(CO)nc1)[C@@H](C)O 87131585 572375144 /nfs/dbraw/zinc/37/51/44/572375144.db2.gz FTMLLLSHONAMPO-SFYZADRCSA-N 0 0 197.234 0.722 10 0 ACAERN C[C@H](CO)C[C@H](O)[C@H](C)CCO 307996580 572375152 /nfs/dbraw/zinc/37/51/52/572375152.db2.gz CIDYRZDWAIXUQT-YIZRAAEISA-N 0 0 176.256 0.384 10 0 ACAERN CC(C)[C@H]([NH2+][C@H](C)[C@@H](C)O)C(=O)[O-] 87131815 572375179 /nfs/dbraw/zinc/37/51/79/572375179.db2.gz OIESJVMCKOGCSS-PRJMDXOYSA-N 0 0 189.255 0.455 10 0 ACAERN C[C@@H]([C@@H](C)O)[NH+]1CC(CC(=O)[O-])C1 87136665 572375189 /nfs/dbraw/zinc/37/51/89/572375189.db2.gz SWFVHSDVACPNQJ-NKWVEPMBSA-N 0 0 187.239 0.162 10 0 ACAERN O=Cc1nc2n(n1)CCCS2 76597259 572375191 /nfs/dbraw/zinc/37/51/91/572375191.db2.gz QEIVUSQWOYLTGM-UHFFFAOYSA-N 0 0 169.209 0.586 10 0 ACAERN CC/C=C/C[C@H](O)C(=O)OC 238222603 572375196 /nfs/dbraw/zinc/37/51/96/572375196.db2.gz MCLIVBJRQRIEDE-KPJROHGDSA-N 0 0 158.197 0.877 10 0 ACAERN CCN1C[C@H]([NH2+]C)C[C@@H](C(=O)[O-])C1 250318733 572375266 /nfs/dbraw/zinc/37/52/66/572375266.db2.gz MUBZOTDODAKKQW-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN C/C=C\C(=O)N(CC)C[C@H](C)O 307996335 572375284 /nfs/dbraw/zinc/37/52/84/572375284.db2.gz WOECFXUWOYGKEK-HORMHSFOSA-N 0 0 171.240 0.792 10 0 ACAERN CON(C)CCn1ccnc1C 308002613 572375316 /nfs/dbraw/zinc/37/53/16/572375316.db2.gz BAJZGVKUSSTBQH-UHFFFAOYSA-N 0 0 169.228 0.685 10 0 ACAERN C[C@H](C[NH3+])n1cnc(C(=O)[O-])c1 76597227 572375348 /nfs/dbraw/zinc/37/53/48/572375348.db2.gz NWELONCLVNFQNB-RXMQYKEDSA-N 0 0 169.184 0.101 10 0 ACAERN CCCCN1C[C@](C)(C(N)=O)N=N1 238222698 572375357 /nfs/dbraw/zinc/37/53/57/572375357.db2.gz XBKGGKITUVUHNV-MRVPVSSYSA-N 0 0 184.243 0.713 10 0 ACAERN Nc1csc2c1NC(=O)CN2 76597253 572375363 /nfs/dbraw/zinc/37/53/63/572375363.db2.gz VABHOUXGYMEGQA-UHFFFAOYSA-N 0 0 169.209 0.694 10 0 ACAERN CC[N@H+](CCC(=O)[O-])[C@@H](C)[C@@H](C)O 87136304 572375390 /nfs/dbraw/zinc/37/53/90/572375390.db2.gz UQKAEYZPHXLAMS-JGVFFNPUSA-N 0 0 189.255 0.552 10 0 ACAERN CCn1c([O-])cc(C)c(C[NH3+])c1=O 44250126 572375403 /nfs/dbraw/zinc/37/54/03/572375403.db2.gz DUCAIDJVNQCOAT-UHFFFAOYSA-N 0 0 182.223 0.341 10 0 ACAERN CCCC(=O)OCc1ncon1 307996592 572375410 /nfs/dbraw/zinc/37/54/10/572375410.db2.gz WOPFJUDMHHXGRO-UHFFFAOYSA-N 0 0 170.168 0.913 10 0 ACAERN CC[C@](C)([NH2+][C@H](C)[C@@H](C)O)C(=O)[O-] 87136883 572375455 /nfs/dbraw/zinc/37/54/55/572375455.db2.gz QCLPBLGGKCNWJQ-BHNWBGBOSA-N 0 0 189.255 0.599 10 0 ACAERN C[C@H](O)[C@@H](C)[NH2+][C@H](C(=O)[O-])C1CC1 87136470 572375466 /nfs/dbraw/zinc/37/54/66/572375466.db2.gz ANPLFSLDSGBELC-CHKWXVPMSA-N 0 0 187.239 0.209 10 0 ACAERN C[C@@H](O)[C@@H](C)[N@H+](CC(=O)[O-])C1CC1 87136272 572375571 /nfs/dbraw/zinc/37/55/71/572375571.db2.gz SGXMDYQKAHECMG-RNFRBKRXSA-N 0 0 187.239 0.305 10 0 ACAERN C[C@H](O)[C@H](C)[N@H+](CC(=O)[O-])C1CC1 87136275 572375619 /nfs/dbraw/zinc/37/56/19/572375619.db2.gz SGXMDYQKAHECMG-BQBZGAKWSA-N 0 0 187.239 0.305 10 0 ACAERN COC/C=C\C(=O)N1CCCO1 307996242 572375720 /nfs/dbraw/zinc/37/57/20/572375720.db2.gz WLSVHVKVBJXHHV-RQOWECAXSA-N 0 0 171.196 0.353 10 0 ACAERN NC(=O)[C@@H]1[C@H]2C=CC=C[C@H]21 256116983 572375795 /nfs/dbraw/zinc/37/57/95/572375795.db2.gz RPANKNGODZYXSA-ZMONIFLSSA-N 0 0 135.166 0.460 10 0 ACAERN CNCc1nnc(N[C@@H]2CC2(C)C)o1 234427956 572375823 /nfs/dbraw/zinc/37/58/23/572375823.db2.gz RMXICMRKXQTEEX-ZCFIWIBFSA-N 0 0 196.254 0.999 10 0 ACAERN NC(=O)N[C@@H]1[C@H]2C=CC=CC=C[C@H]21 307996293 572375830 /nfs/dbraw/zinc/37/58/30/572375830.db2.gz YEEJKCACBVUEPV-BRPSZJMVSA-N 0 0 176.219 0.952 10 0 ACAERN COC(=O)C[C@H](C)C(=O)N1CC1 307996655 572375909 /nfs/dbraw/zinc/37/59/09/572375909.db2.gz WSBYCQCFWJHVDH-LURJTMIESA-N 0 0 171.196 0.028 10 0 ACAERN CONCCO[C@@H]1CCCCO1 307995879 572375911 /nfs/dbraw/zinc/37/59/11/572375911.db2.gz WIZOZFXZTXPICB-MRVPVSSYSA-N 0 0 175.228 0.681 10 0 ACAERN C/C=C/C=C/[C@@H](O)[C@H](C)O 196766741 572375957 /nfs/dbraw/zinc/37/59/57/572375957.db2.gz VIILWAQWLQAENK-YCLDLPLXSA-N 0 0 142.198 0.860 10 0 ACAERN COC(=O)[C@@H](C)NC/C=C/Cl 234536433 572375966 /nfs/dbraw/zinc/37/59/66/572375966.db2.gz DXOOAECPALBTEY-FCJGRKLLSA-N 0 0 177.631 0.890 10 0 ACAERN CCC(=O)SC[C@H]([NH3+])C(=O)[O-] 238222266 572375967 /nfs/dbraw/zinc/37/59/67/572375967.db2.gz PFQQQKYLKYCDDY-BYPYZUCNSA-N 0 0 177.225 0.068 10 0 in-vitro ACAERN COC(=O)CNC[C@H]1CCO[C@@H]1C 234535365 572376018 /nfs/dbraw/zinc/37/60/18/572376018.db2.gz YMVHDFRYBMLKOA-HTQZYQBOSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@H]1CC[C@H](CO)OC1 196774067 572376072 /nfs/dbraw/zinc/37/60/72/572376072.db2.gz LGVYCKVSGCAMTI-NKWVEPMBSA-N 0 0 130.187 0.794 10 0 ACAERN CCOC(=O)[C@@](C)(O)CCCO 307996702 572376077 /nfs/dbraw/zinc/37/60/77/572376077.db2.gz CKKFFMPXSQEFBT-QMMMGPOBSA-N 0 0 176.212 0.073 10 0 ACAERN CC(C)[C@H](O)[C@H](C)[C@@H](O)CCO 308002784 572376089 /nfs/dbraw/zinc/37/60/89/572376089.db2.gz BQZULKRQTFAJSB-VGMNWLOBSA-N 0 0 176.256 0.383 10 0 ACAERN C/C=C\[C@H](O)CNCC(=O)OCC 307995513 572376171 /nfs/dbraw/zinc/37/61/71/572376171.db2.gz ASYMIVWRSBMYCJ-NHLYECAPSA-N 0 0 187.239 0.076 10 0 ACAERN Cc1cc([C@H](N)CC(N)=O)oc1C 44251401 572376180 /nfs/dbraw/zinc/37/61/80/572376180.db2.gz LVBYUIWBNVOHRL-SSDOTTSWSA-N 0 0 182.223 0.772 10 0 ACAERN CNc1cc(C(=O)OC)nc(C)n1 196761396 572376228 /nfs/dbraw/zinc/37/62/28/572376228.db2.gz JODNRMVPCKFBKN-UHFFFAOYSA-N 0 0 181.195 0.613 10 0 ACAERN CCCCC(=O)C[C@H](O)[C@H](C)O 238223960 572376296 /nfs/dbraw/zinc/37/62/96/572376296.db2.gz RZBATHMXHPKCJY-CBAPKCEASA-N 0 0 174.240 0.878 10 0 ACAERN COC(=O)[C@]1(F)[C@@H]2CCC(=O)[C@@H]21 196763008 572376307 /nfs/dbraw/zinc/37/63/07/572376307.db2.gz LRCLUKHSHANXMR-DVZGVGDCSA-N 0 0 172.155 0.477 10 0 ACAERN CCNC(=S)c1nnsc1N 196762105 572376433 /nfs/dbraw/zinc/37/64/33/572376433.db2.gz PCNLMBBHHCYPMP-UHFFFAOYSA-N 0 0 188.281 0.405 10 0 ACAERN CC(C)OC(=O)N[C@H](C)CO 44240375 572376441 /nfs/dbraw/zinc/37/64/41/572376441.db2.gz FXJSUNHLMIPICJ-ZCFIWIBFSA-N 0 0 161.201 0.502 10 0 ACAERN CCCCO[C@H]1COCC[C@@H]1O 44234868 572376864 /nfs/dbraw/zinc/37/68/64/572376864.db2.gz BMYXMDVYYZPBMZ-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@@H](C)OC[C@H](O)CO 141055629 572376540 /nfs/dbraw/zinc/37/65/40/572376540.db2.gz CWFLYTHVCDCFPE-RNFRBKRXSA-N 0 0 148.202 0.155 10 0 ACAERN CC[N@H+](C)C(C)(C)C(=O)[N-]OC 308003681 572376866 /nfs/dbraw/zinc/37/68/66/572376866.db2.gz DCKZWLIFWNVOKN-UHFFFAOYSA-N 0 0 174.244 0.394 10 0 ACAERN COC[C@@H](NN)c1coc(C)n1 308004436 572376592 /nfs/dbraw/zinc/37/65/92/572376592.db2.gz KJXIUCSOMRBTNW-SSDOTTSWSA-N 0 0 171.200 0.134 10 0 ACAERN O=C1Nc2ccccc2C(=O)[C@@H]2O[C@@H]12 141075284 572376638 /nfs/dbraw/zinc/37/66/38/572376638.db2.gz UMRXNLHZNUWUPD-DTWKUNHWSA-N 0 0 189.170 0.589 10 0 ACAERN C/C=C/C=C/[C@@H](O)[C@@H](C)O 196766724 572376645 /nfs/dbraw/zinc/37/66/45/572376645.db2.gz VIILWAQWLQAENK-NAGQHSLLSA-N 0 0 142.198 0.860 10 0 ACAERN C[C@H](O)COC[C@H]1CCOC1 44237815 572376968 /nfs/dbraw/zinc/37/69/68/572376968.db2.gz KMRSZZIUQBFAML-YUMQZZPRSA-N 0 0 160.213 0.420 10 0 ACAERN O=C1OC[C@@H](CO)[C@H]1c1ccccc1 141050777 572377442 /nfs/dbraw/zinc/37/74/42/572377442.db2.gz KDBVDPMBNOPFJR-NXEZZACHSA-N 0 0 192.214 0.936 10 0 ACAERN COC(=O)CNC[C@H]1CCO[C@H]1C 234535398 572376984 /nfs/dbraw/zinc/37/69/84/572376984.db2.gz YMVHDFRYBMLKOA-JGVFFNPUSA-N 0 0 187.239 0.174 10 0 ACAERN COCC(=O)N=c1sccn1C 308003141 572377036 /nfs/dbraw/zinc/37/70/36/572377036.db2.gz BSSYRDUAKLDQDU-UHFFFAOYSA-N 0 0 186.236 0.160 10 0 ACAERN CCCCC(=O)C[C@H](O)[C@@H](C)O 238223951 572377052 /nfs/dbraw/zinc/37/70/52/572377052.db2.gz RZBATHMXHPKCJY-APPZFPTMSA-N 0 0 174.240 0.878 10 0 ACAERN CC[C@H](C)C(=O)N(CCO)OC 308003807 572376924 /nfs/dbraw/zinc/37/69/24/572376924.db2.gz CEZAFIYEIDZSGF-ZETCQYMHSA-N 0 0 175.228 0.415 10 0 ACAERN CC[C@](/C=C/CO)(CO)[C@H](C)O 308003489 572376936 /nfs/dbraw/zinc/37/69/36/572376936.db2.gz BYPOQCQVBCNXCI-HXQNXIEXSA-N 0 0 174.240 0.304 10 0 ACAERN O=C1Nc2ccccc2C(=O)[C@@H]2O[C@H]12 141075660 572377075 /nfs/dbraw/zinc/37/70/75/572377075.db2.gz UMRXNLHZNUWUPD-IUCAKERBSA-N 0 0 189.170 0.589 10 0 ACAERN CCN(CC(=O)OC)[C@@H](C)[C@@H](C)O 87141466 572377092 /nfs/dbraw/zinc/37/70/92/572377092.db2.gz NVWQFKSEVSGBNP-JGVFFNPUSA-N 0 0 189.255 0.251 10 0 ACAERN NCc1nc2c(o1)CSCC2 76597977 572377098 /nfs/dbraw/zinc/37/70/98/572377098.db2.gz OHQLQNMKTVWGPT-UHFFFAOYSA-N 0 0 170.237 0.923 10 0 ACAERN NC(=O)CCCCSCCCO 308004452 572377111 /nfs/dbraw/zinc/37/71/11/572377111.db2.gz KLOHDEHKCUEALJ-UHFFFAOYSA-N 0 0 191.296 0.758 10 0 ACAERN OC[C@@]12CCC3(C[C@@H]1C2)OCCO3 196770894 572377134 /nfs/dbraw/zinc/37/71/34/572377134.db2.gz ABUNPGFHELPBHN-IUCAKERBSA-N 0 0 184.235 0.912 10 0 ACAERN CC(C)(O)[C@H]1Cc2c1cc[nH]c2=O 206988299 572377148 /nfs/dbraw/zinc/37/71/48/572377148.db2.gz WFEJYWRIMWMRAJ-QMMMGPOBSA-N 0 0 179.219 0.786 10 0 ACAERN CCOC(=O)[C@H](O)[C@@H]1CC[C@H]1C 308003550 572377176 /nfs/dbraw/zinc/37/71/76/572377176.db2.gz CCQSYWRRSXEFFQ-BWZBUEFSSA-N 0 0 172.224 0.957 10 0 ACAERN Cc1ncccc1OC[C@H]([NH3+])C(=O)[O-] 87153698 572377180 /nfs/dbraw/zinc/37/71/80/572377180.db2.gz WTUNJUCEVKUCFI-ZETCQYMHSA-N 0 0 196.206 0.181 10 0 ACAERN OC[C@]12CCC3(C[C@H]1C2)OCCO3 196770909 572378060 /nfs/dbraw/zinc/37/80/60/572378060.db2.gz ABUNPGFHELPBHN-RKDXNWHRSA-N 0 0 184.235 0.912 10 0 ACAERN CCCCC[C@@H]1NCC(=O)NC1=O 238222126 572377262 /nfs/dbraw/zinc/37/72/62/572377262.db2.gz JCBIUIAALURYKX-ZETCQYMHSA-N 0 0 184.239 0.181 10 0 ACAERN CC/C=C/C[C@H](O)[C@@H]1COC(=O)N1 238222703 572377318 /nfs/dbraw/zinc/37/73/18/572377318.db2.gz PHHQYPNBYHDRNW-HENSLRDNSA-N 0 0 185.223 0.812 10 0 ACAERN CCN(C[C@H](C)O)C(=O)C(C)C 308004232 572377337 /nfs/dbraw/zinc/37/73/37/572377337.db2.gz CPDJZOCRKSPJIB-QMMMGPOBSA-N 0 0 173.256 0.872 10 0 ACAERN CON(CCO)[C@H]1CCCOC1 308003614 572377371 /nfs/dbraw/zinc/37/73/71/572377371.db2.gz CTUIFEQRDUTUBZ-QMMMGPOBSA-N 0 0 175.228 0.021 10 0 ACAERN CCN(CC(=O)OC)[C@H](C)[C@@H](C)O 87141471 572378067 /nfs/dbraw/zinc/37/80/67/572378067.db2.gz NVWQFKSEVSGBNP-HTQZYQBOSA-N 0 0 189.255 0.251 10 0 ACAERN CC[C@H](C)C(=O)OCCC(N)=O 308003818 572377414 /nfs/dbraw/zinc/37/74/14/572377414.db2.gz CFRIEYQGPLFELJ-LURJTMIESA-N 0 0 173.212 0.451 10 0 ACAERN C[C@H](O)COC[C@@H]1CCOC1 44237809 572377426 /nfs/dbraw/zinc/37/74/26/572377426.db2.gz KMRSZZIUQBFAML-JGVFFNPUSA-N 0 0 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190.186 0.983 10 0 ACAERN NC(=O)NCc1ccc(CO)cc1 141048662 572378603 /nfs/dbraw/zinc/37/86/03/572378603.db2.gz MQKGLDJJJNTURN-UHFFFAOYSA-N 0 0 180.207 0.347 10 0 ACAERN Cc1cc(N[C@H]2CCOC2)n[nH]1 76595978 572378809 /nfs/dbraw/zinc/37/88/09/572378809.db2.gz HMKNWLKQUKCPIN-ZETCQYMHSA-N 0 0 167.212 0.919 10 0 ACAERN CC[C@]1(C(=O)[O-])CC[NH2+]1 196775820 572378708 /nfs/dbraw/zinc/37/87/08/572378708.db2.gz HIEQPYXWAMLGOK-ZCFIWIBFSA-N 0 0 129.159 0.213 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)C(C)C 308004230 572378737 /nfs/dbraw/zinc/37/87/37/572378737.db2.gz CPDJZOCRKSPJIB-MRVPVSSYSA-N 0 0 173.256 0.872 10 0 ACAERN C/C=C/C=C/[C@H](O)[C@@H](C)O 196766713 572378741 /nfs/dbraw/zinc/37/87/41/572378741.db2.gz VIILWAQWLQAENK-IIWWJDHHSA-N 0 0 142.198 0.860 10 0 ACAERN O=C1c2ccccc2NC(=O)[C@@H]2O[C@H]12 141075079 572378780 /nfs/dbraw/zinc/37/87/80/572378780.db2.gz UMRXNLHZNUWUPD-RKDXNWHRSA-N 0 0 189.170 0.589 10 0 ACAERN OCCCS[C@H](O)C(F)(F)F 238674683 572378873 /nfs/dbraw/zinc/37/88/73/572378873.db2.gz 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308004938 572379327 /nfs/dbraw/zinc/37/93/27/572379327.db2.gz FQPYGVHOPWHANT-UHFFFAOYSA-N 0 0 171.240 0.627 10 0 ACAERN O=C1CCCC[C@H](O)CCCN1 76598513 572380397 /nfs/dbraw/zinc/38/03/97/572380397.db2.gz OQRUHMNDQFOJJK-QMMMGPOBSA-N 0 0 171.240 0.818 10 0 ACAERN CCOC(=O)CN[C@H](C)C(C)(C)O 83726974 572379746 /nfs/dbraw/zinc/37/97/46/572379746.db2.gz HCWJXANTWYCLNJ-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN O[C@@H]1CON(CCCCCF)C1 308005373 572379844 /nfs/dbraw/zinc/37/98/44/572379844.db2.gz LCFOZJMSVIMDDF-QMMMGPOBSA-N 0 0 177.219 0.734 10 0 ACAERN COC(=O)[C@H](C)N[C@@H](C)C(C)(C)O 83726684 572379842 /nfs/dbraw/zinc/37/98/42/572379842.db2.gz SDZUCNKAPASLKW-BQBZGAKWSA-N 0 0 189.255 0.297 10 0 ACAERN CCOC(=O)[C@@H](N)[C@H](C)[C@H](O)CC 308005210 572379851 /nfs/dbraw/zinc/37/98/51/572379851.db2.gz BXHXWIMMDAEXSR-PRJMDXOYSA-N 0 0 189.255 0.284 10 0 ACAERN CC(C)(C)[S@@](N)(=O)=NCCCO 404723684 572380054 /nfs/dbraw/zinc/38/00/54/572380054.db2.gz OVZVQQBWLASXAE-LBPRGKRZSA-N 0 0 194.300 0.509 10 0 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UDJLEQYIACPXQX-SFYZADRCSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@H]([NH2+]CCC(=O)[O-])C(C)(C)O 83726020 572380130 /nfs/dbraw/zinc/38/01/30/572380130.db2.gz BDWJMXMGMXDMIR-LURJTMIESA-N 0 0 175.228 0.210 10 0 ACAERN C[C@H](CCO)S[C@H]1COC[C@H]1O 308005404 572380134 /nfs/dbraw/zinc/38/01/34/572380134.db2.gz LFYFJYPELCSYFR-PRJMDXOYSA-N 0 0 192.280 0.250 10 0 ACAERN C[C@H](CO)[C@H](CCC[NH3+])C(=O)[O-] 308005274 572380153 /nfs/dbraw/zinc/38/01/53/572380153.db2.gz KYVUGFITSVCBAS-RQJHMYQMSA-N 0 0 175.228 0.055 10 0 ACAERN CONC(=O)N(C)[C@H](C)C1CC1 308005476 572380172 /nfs/dbraw/zinc/38/01/72/572380172.db2.gz FZZYQNYDQNKTQM-ZCFIWIBFSA-N 0 0 172.228 0.988 10 0 ACAERN CCc1nc(C=CC(N)=O)c[nH]1 44279356 572380249 /nfs/dbraw/zinc/38/02/49/572380249.db2.gz SDQBWQBGQRCTOR-ARJAWSKDSA-N 0 0 165.196 0.471 10 0 ACAERN CON(C)CC(=O)N1CCCC1 308004952 572380280 /nfs/dbraw/zinc/38/02/80/572380280.db2.gz FSANZFWABXSWEO-UHFFFAOYSA-N 0 0 172.228 0.102 10 0 ACAERN Cc1noc(CN[C@@H](C)C(C)(C)O)n1 83727220 572380323 /nfs/dbraw/zinc/38/03/23/572380323.db2.gz FLNOMFBBCXUSJE-LURJTMIESA-N 0 0 199.254 0.627 10 0 ACAERN CCC[C@H](CCC(N)=O)C(N)=O 238224449 572380346 /nfs/dbraw/zinc/38/03/46/572380346.db2.gz OWAGLTQGFRSGGL-ZCFIWIBFSA-N 0 0 172.228 0.154 10 0 ACAERN C[C@H]1OCC[C@H]1C(=O)OCCF 308004779 572380355 /nfs/dbraw/zinc/38/03/55/572380355.db2.gz CSPAVNNCUXPITP-RNFRBKRXSA-N 0 0 176.187 0.924 10 0 ACAERN COC(=O)[C@H](O)C1(SC)CCC1 308005265 572380374 /nfs/dbraw/zinc/38/03/74/572380374.db2.gz KYTSFNHUIZZZRB-LURJTMIESA-N 0 0 190.264 0.806 10 0 ACAERN CCc1n[nH]cc1C=CC(N)=O 44264231 572380426 /nfs/dbraw/zinc/38/04/26/572380426.db2.gz UTCNZFXJJKDJMM-ARJAWSKDSA-N 0 0 165.196 0.471 10 0 ACAERN COC[C@H](C)[C@H]1COCC[C@@H]1O 234700707 572380452 /nfs/dbraw/zinc/38/04/52/572380452.db2.gz NFLCDXDCKYZQOT-YIZRAAEISA-N 0 0 174.240 0.666 10 0 ACAERN C[C@@H]1[C@@H](CC[NH+](C)C)[C@@H]1C(=O)[O-] 76598658 572380472 /nfs/dbraw/zinc/38/04/72/572380472.db2.gz WSBNUGJNMITCPQ-BWZBUEFSSA-N 0 0 171.240 0.905 10 0 ACAERN Cc1cccc(/C=C/C(N)=O)n1 44258559 572380530 /nfs/dbraw/zinc/38/05/30/572380530.db2.gz QXFLRLWTWADQRC-AATRIKPKSA-N 0 0 162.192 0.889 10 0 ACAERN CC/C=C/[C@H](O)CC(=O)OC 238224621 572380577 /nfs/dbraw/zinc/38/05/77/572380577.db2.gz SROHQYYMZHZWSV-KPJROHGDSA-N 0 0 158.197 0.877 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H](C)C(C)(C)O 83727469 572380592 /nfs/dbraw/zinc/38/05/92/572380592.db2.gz SDZUCNKAPASLKW-RQJHMYQMSA-N 0 0 189.255 0.297 10 0 ACAERN C[C@H]([NH2+][C@H](C)C(=O)[O-])C(C)(C)O 83727477 572380597 /nfs/dbraw/zinc/38/05/97/572380597.db2.gz UQIHLPOXWBLDGS-RITPCOANSA-N 0 0 175.228 0.209 10 0 ACAERN CCCN(OC)C(=O)CC(C)=O 308005393 572380602 /nfs/dbraw/zinc/38/06/02/572380602.db2.gz LEFJLEPVEQSVRV-UHFFFAOYSA-N 0 0 173.212 0.766 10 0 ACAERN COC[C@@H](O)[C@H](O)C(C)(C)C 234701531 572380671 /nfs/dbraw/zinc/38/06/71/572380671.db2.gz XZHUVVQKOGHFQD-RQJHMYQMSA-N 0 0 162.229 0.401 10 0 ACAERN O[C@H]1C=CCCCOC1 238674897 572380689 /nfs/dbraw/zinc/38/06/89/572380689.db2.gz KVJADNRDMZTOJB-ZETCQYMHSA-N 0 0 128.171 0.714 10 0 ACAERN CN1CCCC(=O)[C@@H]1CC(=O)[O-] 76598475 572380714 /nfs/dbraw/zinc/38/07/14/572380714.db2.gz ATWMMEHLLBGHGH-LURJTMIESA-N 0 0 171.196 0.124 10 0 ACAERN CC(C)(C)C[C@@H]1NC(=O)C[C@H]1[NH3+] 76598229 572380727 /nfs/dbraw/zinc/38/07/27/572380727.db2.gz WODRXEYFSAZGMM-RQJHMYQMSA-N 0 0 170.256 0.638 10 0 ACAERN COC[C@@H](O)[C@@H](O)C(C)(C)C 234700877 572380733 /nfs/dbraw/zinc/38/07/33/572380733.db2.gz XZHUVVQKOGHFQD-RNFRBKRXSA-N 0 0 162.229 0.401 10 0 ACAERN C[N@@H+]1CCCC(=O)[C@@H](CCO)C1 76598572 572380754 /nfs/dbraw/zinc/38/07/54/572380754.db2.gz DQZFQHVOXNBJQT-QMMMGPOBSA-N 0 0 171.240 0.280 10 0 ACAERN CN1CCC(=O)[C@@H]1CCC(=O)[O-] 76598478 572380937 /nfs/dbraw/zinc/38/09/37/572380937.db2.gz PUUXEEXFWLQGMV-LURJTMIESA-N 0 0 171.196 0.124 10 0 ACAERN C[C@@H]([NH2+]CCC(=O)[O-])C(C)(C)O 83726023 572380992 /nfs/dbraw/zinc/38/09/92/572380992.db2.gz BDWJMXMGMXDMIR-ZCFIWIBFSA-N 0 0 175.228 0.210 10 0 ACAERN COCCOC(=O)C(=O)C1CC1 308000998 572381015 /nfs/dbraw/zinc/38/10/15/572381015.db2.gz ZNFLJEPQBCBXTJ-UHFFFAOYSA-N 0 0 172.180 0.155 10 0 ACAERN CC/C=C/C[C@H](O)[C@H]1COC(=O)N1 238222732 572381135 /nfs/dbraw/zinc/38/11/35/572381135.db2.gz PHHQYPNBYHDRNW-ZGNIKFQOSA-N 0 0 185.223 0.812 10 0 ACAERN C[C@@H](CO)CN(C)C(=O)c1ccc[nH]1 688705675 572381153 /nfs/dbraw/zinc/38/11/53/572381153.db2.gz VWKHRUJYNFTESR-MRVPVSSYSA-N 0 0 196.250 0.715 10 0 ACAERN CCOC(=O)[C@]1(C(N)=O)[C@@H](C)[C@H]1C 308001254 572383547 /nfs/dbraw/zinc/38/35/47/572383547.db2.gz VQJKIKAMPLQMNJ-KPCSLPGQSA-N 0 0 185.223 0.307 10 0 ACAERN C[C@H](CCO)S[C@H]1COC[C@@H]1O 308005401 572381246 /nfs/dbraw/zinc/38/12/46/572381246.db2.gz LFYFJYPELCSYFR-CSMHCCOUSA-N 0 0 192.280 0.250 10 0 ACAERN CCC(CC)[NH2+][C@@H](CO)C(=O)[O-] 87156631 572381299 /nfs/dbraw/zinc/38/12/99/572381299.db2.gz LJDGFJOJZDNINT-ZETCQYMHSA-N 0 0 175.228 0.210 10 0 ACAERN Cc1noc(CN[C@H](C)C(C)(C)O)n1 83727223 572381336 /nfs/dbraw/zinc/38/13/36/572381336.db2.gz FLNOMFBBCXUSJE-ZCFIWIBFSA-N 0 0 199.254 0.627 10 0 ACAERN CCC(CC)[NH2+]C[C@@H](O)C(=O)[O-] 87156635 572381356 /nfs/dbraw/zinc/38/13/56/572381356.db2.gz SSLBAGOBRZGPEX-SSDOTTSWSA-N 0 0 175.228 0.210 10 0 ACAERN CN1CC=C(Cl)C1=O 196779687 572381390 /nfs/dbraw/zinc/38/13/90/572381390.db2.gz IHHBZTYHFWOYCA-UHFFFAOYSA-N 0 0 131.562 0.581 10 0 ACAERN Nc1cccc(NCCCCO)[nH+]1 236341418 572381395 /nfs/dbraw/zinc/38/13/95/572381395.db2.gz PWNPDMVLCKNWDP-UHFFFAOYSA-N 0 0 181.239 0.848 10 0 ACAERN C[C@H](CO)[C@@H](CCC[NH3+])C(=O)[O-] 308005272 572381474 /nfs/dbraw/zinc/38/14/74/572381474.db2.gz KYVUGFITSVCBAS-RNFRBKRXSA-N 0 0 175.228 0.055 10 0 ACAERN CCc1nc(C=CC(N)=O)c(C)[nH]1 44259515 572381505 /nfs/dbraw/zinc/38/15/05/572381505.db2.gz OLUWCEKTDFNSPS-SNAWJCMRSA-N 0 0 179.223 0.779 10 0 ACAERN Cc1[nH]cnc1C=CC(N)=O 44259519 572381520 /nfs/dbraw/zinc/38/15/20/572381520.db2.gz XKZVBQCRDORMJT-NSCUHMNNSA-N 0 0 151.169 0.217 10 0 ACAERN CC/C=C/[C@H](NC=O)C(=O)OCC 308005224 572381526 /nfs/dbraw/zinc/38/15/26/572381526.db2.gz BZNKTOCQGSRYDI-GJIOHYHPSA-N 0 0 185.223 0.630 10 0 ACAERN Cn1cnc(C(=O)CCCO)c1 308005102 572381689 /nfs/dbraw/zinc/38/16/89/572381689.db2.gz KRDWZUFVOMGFNT-UHFFFAOYSA-N 0 0 168.196 0.375 10 0 ACAERN CCn1nccc1/C=C\C(N)=O 44260842 572381542 /nfs/dbraw/zinc/38/15/42/572381542.db2.gz MBIYMTBPKDCTGI-ARJAWSKDSA-N 0 0 165.196 0.402 10 0 ACAERN CN1CCC(=O)[C@H]1CCC(=O)[O-] 76598479 572381664 /nfs/dbraw/zinc/38/16/64/572381664.db2.gz PUUXEEXFWLQGMV-ZCFIWIBFSA-N 0 0 171.196 0.124 10 0 ACAERN Cc1nc(C=CC(N)=O)c[nH]1 44259511 572381756 /nfs/dbraw/zinc/38/17/56/572381756.db2.gz ZQADUYMSKSYDPB-NSCUHMNNSA-N 0 0 151.169 0.217 10 0 ACAERN Cc1cc(/C=C\C(N)=O)ccn1 44279380 572381769 /nfs/dbraw/zinc/38/17/69/572381769.db2.gz CIRZZCMRIQEEOG-IHWYPQMZSA-N 0 0 162.192 0.889 10 0 ACAERN CC(C)(C)[S@](N)(=O)=NCCCO 404723683 572381776 /nfs/dbraw/zinc/38/17/76/572381776.db2.gz OVZVQQBWLASXAE-GFCCVEGCSA-N 0 0 194.300 0.509 10 0 ACAERN CCC[C@H](CCC(N)=O)CC(N)=O 238224468 572381851 /nfs/dbraw/zinc/38/18/51/572381851.db2.gz RCNYVGFORQILHR-SSDOTTSWSA-N 0 0 186.255 0.544 10 0 ACAERN CC[C@@H](O)[C@](C)(O)CC 196778581 572381888 /nfs/dbraw/zinc/38/18/88/572381888.db2.gz ZKOHOMNDHMAYRX-RNFRBKRXSA-N 0 0 132.203 0.918 10 0 ACAERN CN1C[C@@H]2[NH2+]C(C)(C)CO[C@H]2C1 76598190 572382021 /nfs/dbraw/zinc/38/20/21/572382021.db2.gz HEFLRSFXHIAYCV-YUMQZZPRSA-N 0 0 170.256 0.067 10 0 ACAERN CN[C@@H](C)c1nnc(N2CCCC2)o1 234434034 572381981 /nfs/dbraw/zinc/38/19/81/572381981.db2.gz UVJXBYFUVNEURP-ZETCQYMHSA-N 0 0 196.254 0.950 10 0 ACAERN CCC(=O)NC1(CCO)CCC1 308005582 572382005 /nfs/dbraw/zinc/38/20/05/572382005.db2.gz DBSWFKGDGUEFBI-UHFFFAOYSA-N 0 0 171.240 0.818 10 0 ACAERN OCCC[C@@H](O)c1ccccc1CO 238676476 572382067 /nfs/dbraw/zinc/38/20/67/572382067.db2.gz RVIBLRFFOYPKNU-LLVKDONJSA-N 0 0 196.246 0.985 10 0 ACAERN C[C@H]([NH2+][C@@H](C)C(C)(C)O)C(=O)[O-] 83727473 572382101 /nfs/dbraw/zinc/38/21/01/572382101.db2.gz UQIHLPOXWBLDGS-WDSKDSINSA-N 0 0 175.228 0.209 10 0 ACAERN CC[C@H](O)[C@@](C)(O)CC 196778593 572382104 /nfs/dbraw/zinc/38/21/04/572382104.db2.gz ZKOHOMNDHMAYRX-BQBZGAKWSA-N 0 0 132.203 0.918 10 0 ACAERN CC/C=C/[C@@H](NC=O)C(=O)OCC 308005596 572382140 /nfs/dbraw/zinc/38/21/40/572382140.db2.gz BZNKTOCQGSRYDI-HQZHTGGTSA-N 0 0 185.223 0.630 10 0 ACAERN C[C@@H](O)C[C@H]1CCN(C)CC1=O 76598545 572382142 /nfs/dbraw/zinc/38/21/42/572382142.db2.gz UDJLEQYIACPXQX-HTQZYQBOSA-N 0 0 171.240 0.278 10 0 ACAERN CO[C@H](C)[C@H]1CC[C@H](CCO)O1 196978384 572382149 /nfs/dbraw/zinc/38/21/49/572382149.db2.gz RYUOTPYLLSXHKV-IWSPIJDZSA-N 0 0 174.240 0.951 10 0 ACAERN C[N@@H+]1CCCC(=O)[C@H](CCO)C1 76598571 572382292 /nfs/dbraw/zinc/38/22/92/572382292.db2.gz DQZFQHVOXNBJQT-MRVPVSSYSA-N 0 0 171.240 0.280 10 0 ACAERN CCC(CC)[NH2+]C[C@H](O)C(=O)[O-] 87156634 572382410 /nfs/dbraw/zinc/38/24/10/572382410.db2.gz SSLBAGOBRZGPEX-ZETCQYMHSA-N 0 0 175.228 0.210 10 0 ACAERN CCC(CC)[NH2+][C@H](CO)C(=O)[O-] 87156633 572382443 /nfs/dbraw/zinc/38/24/43/572382443.db2.gz LJDGFJOJZDNINT-SSDOTTSWSA-N 0 0 175.228 0.210 10 0 ACAERN CCCCNC(=O)C(C(C)=O)=C(C)[O-] 238225654 572384425 /nfs/dbraw/zinc/38/44/25/572384425.db2.gz CZSDXDBQJOTPLA-UHFFFAOYSA-N 0 0 199.250 0.697 10 0 ACAERN Cc1cc(/C=C\C(N)=O)no1 44262504 572382474 /nfs/dbraw/zinc/38/24/74/572382474.db2.gz MOYQJWRSNXDIAN-IHWYPQMZSA-N 0 0 152.153 0.482 10 0 ACAERN COC(=O)CN(C)c1ncccc1N 234536892 572382501 /nfs/dbraw/zinc/38/25/01/572382501.db2.gz HRAUUKRASBLBFP-UHFFFAOYSA-N 0 0 195.222 0.273 10 0 ACAERN C[C@@H]([NH2+]CCCC(=O)[O-])C(C)(C)O 83726964 572382560 /nfs/dbraw/zinc/38/25/60/572382560.db2.gz LSMZBKDJQIHBRT-SSDOTTSWSA-N 0 0 189.255 0.600 10 0 ACAERN CN(C)c1ncccc1/C=C\C(N)=O 44279125 572382657 /nfs/dbraw/zinc/38/26/57/572382657.db2.gz XNBAIBMTAZUOKN-WAYWQWQTSA-N 0 0 191.234 0.646 10 0 ACAERN Cc1[nH]c(NN)[nH+]c1C 196986965 572382682 /nfs/dbraw/zinc/38/26/82/572382682.db2.gz UVIIKLIUTUENOC-UHFFFAOYSA-N 0 0 126.163 0.312 10 0 ACAERN CCn1cc(/C=C\C(N)=O)cn1 44263464 572382733 /nfs/dbraw/zinc/38/27/33/572382733.db2.gz DJBGNEGEOLZZKG-ARJAWSKDSA-N 0 0 165.196 0.402 10 0 ACAERN COC(=O)C[S@@](=O)[C@H](C)C(C)C 234539251 572382789 /nfs/dbraw/zinc/38/27/89/572382789.db2.gz GXIMFQSZWOFUOU-JMCQJSRRSA-N 0 0 192.280 0.953 10 0 ACAERN CC[C@H](O)[C@](C)(O)CC 196778568 572382837 /nfs/dbraw/zinc/38/28/37/572382837.db2.gz ZKOHOMNDHMAYRX-NKWVEPMBSA-N 0 0 132.203 0.918 10 0 ACAERN CCCOC(=O)c1nn(C)cc1N 83744969 572383803 /nfs/dbraw/zinc/38/38/03/572383803.db2.gz KHSPTODBUKRLIL-UHFFFAOYSA-N 0 0 183.211 0.569 10 0 ACAERN C[C@H]([NH2+][C@H](C)C(C)(C)O)C(=O)[O-] 83727480 572382894 /nfs/dbraw/zinc/38/28/94/572382894.db2.gz UQIHLPOXWBLDGS-NTSWFWBYSA-N 0 0 175.228 0.209 10 0 ACAERN COC(=O)C[S@@](=O)[C@@H](C)C(C)C 234539175 572382971 /nfs/dbraw/zinc/38/29/71/572382971.db2.gz GXIMFQSZWOFUOU-JVXZTZIISA-N 0 0 192.280 0.953 10 0 ACAERN CCCC(=O)C(=O)N(C)OC 238224566 572382853 /nfs/dbraw/zinc/38/28/53/572382853.db2.gz RLCAVBBPIZKKES-UHFFFAOYSA-N 0 0 159.185 0.375 10 0 ACAERN C[C@@H]1[C@H](CC[NH+](C)C)[C@@H]1C(=O)[O-] 76598651 572382856 /nfs/dbraw/zinc/38/28/56/572382856.db2.gz WSBNUGJNMITCPQ-GJMOJQLCSA-N 0 0 171.240 0.905 10 0 ACAERN CCc1ncc(/C=C\C(N)=O)cn1 44279001 572382993 /nfs/dbraw/zinc/38/29/93/572382993.db2.gz NPJZYZDHYYFSDU-ARJAWSKDSA-N 0 0 177.207 0.538 10 0 ACAERN Cc1cc(/C=C\C(N)=O)n(C)n1 44260643 572383008 /nfs/dbraw/zinc/38/30/08/572383008.db2.gz OAHNFTPGRDXLKT-ARJAWSKDSA-N 0 0 165.196 0.227 10 0 ACAERN C[C@H](O)C[C@@H]1CCN(C)CC1=O 76598540 572383012 /nfs/dbraw/zinc/38/30/12/572383012.db2.gz UDJLEQYIACPXQX-YUMQZZPRSA-N 0 0 171.240 0.278 10 0 ACAERN C=C(NC(=O)CCCC)C(=O)OC 238224585 572383014 /nfs/dbraw/zinc/38/30/14/572383014.db2.gz VTICLVXEYNMZMN-UHFFFAOYSA-N 0 0 185.223 0.980 10 0 ACAERN O=C1CCCC[C@@H](O)CCCN1 76598512 572383020 /nfs/dbraw/zinc/38/30/20/572383020.db2.gz OQRUHMNDQFOJJK-MRVPVSSYSA-N 0 0 171.240 0.818 10 0 ACAERN C[C@@H]([NH2+][C@H](C)C(C)(C)O)C(=O)[O-] 83727481 572383027 /nfs/dbraw/zinc/38/30/27/572383027.db2.gz UQIHLPOXWBLDGS-PHDIDXHHSA-N 0 0 175.228 0.209 10 0 ACAERN N[C@@H](CCO)C(=O)Oc1ccccc1 238678730 572383056 /nfs/dbraw/zinc/38/30/56/572383056.db2.gz OVWNOTZAWPDQQG-VIFPVBQESA-N 0 0 195.218 0.302 10 0 ACAERN [NH3+][C@@H](CCNc1ccccc1)C(=O)[O-] 238678580 572383060 /nfs/dbraw/zinc/38/30/60/572383060.db2.gz YVCKRFISRMSXBP-VIFPVBQESA-N 0 0 194.234 0.901 10 0 ACAERN C[C@H](O)[C@@H](O)C(=O)OC(C)(C)C 308001501 572383077 /nfs/dbraw/zinc/38/30/77/572383077.db2.gz HSXIKBHXKDBLIZ-NTSWFWBYSA-N 0 0 176.212 0.070 10 0 ACAERN [NH3+][C@H](CCc1c[nH]cn1)CC(=O)[O-] 238682641 572385237 /nfs/dbraw/zinc/38/52/37/572385237.db2.gz NEOVKYIQIYKIAA-ZCFIWIBFSA-N 0 0 183.211 0.144 10 0 ACAERN OCCc1cccc(CO)c1CO 238683206 572383319 /nfs/dbraw/zinc/38/33/19/572383319.db2.gz JMGNCAHMIBVTJN-UHFFFAOYSA-N 0 0 182.219 0.206 10 0 ACAERN CON(CCO)CCCCCF 308001668 572383402 /nfs/dbraw/zinc/38/34/02/572383402.db2.gz ZZWJEAXFMYLMNA-UHFFFAOYSA-N 0 0 179.235 0.982 10 0 ACAERN CCCS(=O)(=O)Cc1ncno1 308001456 572383445 /nfs/dbraw/zinc/38/34/45/572383445.db2.gz ZSJDCTYWCCDJMZ-UHFFFAOYSA-N 0 0 190.224 0.394 10 0 ACAERN CC1(C)CC(=O)[C@@H](CCO)CO1 76599141 572383481 /nfs/dbraw/zinc/38/34/81/572383481.db2.gz JDEXOVWPPFRCJI-ZETCQYMHSA-N 0 0 172.224 0.753 10 0 ACAERN CCCC[C@@H](O)[C@@H]1COCCO1 83741952 572383587 /nfs/dbraw/zinc/38/35/87/572383587.db2.gz CSEMBPQDLGTFHO-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN OCCC[C@H](CO)[C@H]1CCCCO1 238680248 572383614 /nfs/dbraw/zinc/38/36/14/572383614.db2.gz XUFDFLMUPZLTLN-NXEZZACHSA-N 0 0 188.267 0.937 10 0 ACAERN CCc1nnnn1C[C@H](O)CC 308001470 572383780 /nfs/dbraw/zinc/38/37/80/572383780.db2.gz ZSTVESHPKMNSQB-ZCFIWIBFSA-N 0 0 170.216 0.006 10 0 ACAERN C[C@@H]1O[C@H](C)CC(=O)[C@H]1CCO 76599137 572383862 /nfs/dbraw/zinc/38/38/62/572383862.db2.gz SUCBFZXVEPFRBR-CSMHCCOUSA-N 0 0 172.224 0.751 10 0 ACAERN COC[C@H](C)OC(=O)c1n[nH]cc1N 83744695 572383908 /nfs/dbraw/zinc/38/39/08/572383908.db2.gz ALCALUQZIQUHOF-YFKPBYRVSA-N 0 0 199.210 0.184 10 0 ACAERN COC(=O)CN[C@@H](C)c1ccnn1C 234539624 572383946 /nfs/dbraw/zinc/38/39/46/572383946.db2.gz QKZRODWTBYRVKD-ZETCQYMHSA-N 0 0 197.238 0.244 10 0 ACAERN CC/C=C/[C@@H](O)CC(=O)OC 238223670 572383951 /nfs/dbraw/zinc/38/39/51/572383951.db2.gz SROHQYYMZHZWSV-SMMXGFFBSA-N 0 0 158.197 0.877 10 0 ACAERN CC[N@H+](C)CCO[C@@H](C)C(=O)[O-] 308002294 572386420 /nfs/dbraw/zinc/38/64/20/572386420.db2.gz IHJVRSICNNLIKG-ZETCQYMHSA-N 0 0 175.228 0.428 10 0 ACAERN O[C@H](CC[C@H]1CCCO1)c1nc[nH]n1 83745971 572386423 /nfs/dbraw/zinc/38/64/23/572386423.db2.gz AJPOOWXZKWIAOD-HTQZYQBOSA-N 0 0 197.238 0.797 10 0 ACAERN COC[C@@H](C)OC(=O)c1n[nH]cc1N 83744696 572384101 /nfs/dbraw/zinc/38/41/01/572384101.db2.gz ALCALUQZIQUHOF-RXMQYKEDSA-N 0 0 199.210 0.184 10 0 ACAERN CC1(C)OCCC(=O)[C@H]1CCO 76599142 572386462 /nfs/dbraw/zinc/38/64/62/572386462.db2.gz QTBCCDZXJGHSKF-SSDOTTSWSA-N 0 0 172.224 0.753 10 0 ACAERN CCCCC(=O)C[C@@H](O)[C@H](C)O 238223776 572384191 /nfs/dbraw/zinc/38/41/91/572384191.db2.gz RZBATHMXHPKCJY-IONNQARKSA-N 0 0 174.240 0.878 10 0 ACAERN CC[C@@H]1OCCC(=O)[C@@H]1CCO 76599134 572384265 /nfs/dbraw/zinc/38/42/65/572384265.db2.gz ARVHLRVHMKQOEL-CBAPKCEASA-N 0 0 172.224 0.753 10 0 ACAERN CCC(=O)[C@@H](F)C(=O)OCF 238225211 572384269 /nfs/dbraw/zinc/38/42/69/572384269.db2.gz UPXUHNKVKFRNLN-RXMQYKEDSA-N 0 0 166.123 0.774 10 0 ACAERN Cc1cc(C)c(C[C@@H]([NH3+])C(=O)[O-])[nH]1 44283906 572384364 /nfs/dbraw/zinc/38/43/64/572384364.db2.gz PIYZBTQLLWPDFB-SSDOTTSWSA-N 0 0 182.223 0.586 10 0 ACAERN CCCCC[C@@]1(O)OC[C@@H](O)C1=O 238225385 572384376 /nfs/dbraw/zinc/38/43/76/572384376.db2.gz OUSBLXPNTQDMCC-VXNVDRBHSA-N 0 0 188.223 0.216 10 0 ACAERN CC1(C)CC(=O)[C@H](CCO)CO1 76599140 572384505 /nfs/dbraw/zinc/38/45/05/572384505.db2.gz JDEXOVWPPFRCJI-SSDOTTSWSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@@H](C)OC(=O)c1n[nH]cc1N 83744651 572384435 /nfs/dbraw/zinc/38/44/35/572384435.db2.gz NINQPXNVAMOEIO-RXMQYKEDSA-N 0 0 183.211 0.947 10 0 ACAERN CCCCOC(=O)c1n[nH]cc1N 83744648 572384448 /nfs/dbraw/zinc/38/44/48/572384448.db2.gz PEYFVBOCCGAMNT-UHFFFAOYSA-N 0 0 183.211 0.949 10 0 ACAERN OCCc1c(CO)cccc1CO 238681305 572384496 /nfs/dbraw/zinc/38/44/96/572384496.db2.gz DUYBFJDEWUWVHN-UHFFFAOYSA-N 0 0 182.219 0.206 10 0 ACAERN Nc1cccnc1NCCCCO 236338892 572384498 /nfs/dbraw/zinc/38/44/98/572384498.db2.gz XFRDTUPBCRBBDR-UHFFFAOYSA-N 0 0 181.239 0.848 10 0 ACAERN CC[C@@H]1CC(=O)[C@@H](CCO)CO1 76599124 572386437 /nfs/dbraw/zinc/38/64/37/572386437.db2.gz BNOHMCLIIUHTDY-JGVFFNPUSA-N 0 0 172.224 0.753 10 0 ACAERN C=Cc1nnc(CC[C@@H]([NH3+])C(=O)[O-])o1 238682717 572384536 /nfs/dbraw/zinc/38/45/36/572384536.db2.gz LGKLJDWDMLAAKF-RXMQYKEDSA-N 0 0 197.194 0.057 10 0 ACAERN CCCCC(=O)CC[C@@H]([NH3+])C(=O)[O-] 238223365 572386442 /nfs/dbraw/zinc/38/64/42/572386442.db2.gz BVAQUWWDBGOGTB-MRVPVSSYSA-N 0 0 187.239 0.938 10 0 ACAERN CCCCOC(=O)c1nn(C)cc1N 83744970 572386474 /nfs/dbraw/zinc/38/64/74/572386474.db2.gz YCPCBQFZTASKQI-UHFFFAOYSA-N 0 0 197.238 0.959 10 0 ACAERN CC(C)COC(=O)c1nn(C)cc1N 83744983 572384619 /nfs/dbraw/zinc/38/46/19/572384619.db2.gz IMXPXQXPFTXQEL-UHFFFAOYSA-N 0 0 197.238 0.815 10 0 ACAERN COCCCOC(=O)c1n[nH]cc1N 83744656 572384742 /nfs/dbraw/zinc/38/47/42/572384742.db2.gz RCSGAHHNYKBOFI-UHFFFAOYSA-N 0 0 199.210 0.185 10 0 ACAERN Nc1noc2c1CC[S@@](=O)C2 76599098 572384766 /nfs/dbraw/zinc/38/47/66/572384766.db2.gz JPCIAXOEESXSCW-NSHDSACASA-N 0 0 172.209 0.062 10 0 ACAERN O[C@H](CC[C@@H]1CCCO1)c1nc[nH]n1 83745969 572384801 /nfs/dbraw/zinc/38/48/01/572384801.db2.gz AJPOOWXZKWIAOD-JGVFFNPUSA-N 0 0 197.238 0.797 10 0 ACAERN O=C(CC[C@H]1CCCO1)c1nc[nH]n1 83745762 572387110 /nfs/dbraw/zinc/38/71/10/572387110.db2.gz YLVVSZYNRFOBAQ-SSDOTTSWSA-N 0 0 195.222 0.947 10 0 ACAERN CCC[C@H](O)C[C@H]1COC[C@H]1O 308002102 572387118 /nfs/dbraw/zinc/38/71/18/572387118.db2.gz ICSVQARCOHEJPP-XHNCKOQMSA-N 0 0 174.240 0.545 10 0 ACAERN CCCCC(=O)O[C@@H]1CC(=O)N1 238226193 572384961 /nfs/dbraw/zinc/38/49/61/572384961.db2.gz SKCIXXUOTHTPTK-SSDOTTSWSA-N 0 0 171.196 0.566 10 0 ACAERN CC[C@@H](C)OC(=O)c1nn(C)cc1N 83744973 572384989 /nfs/dbraw/zinc/38/49/89/572384989.db2.gz PNUWQWCPOBSXFS-ZCFIWIBFSA-N 0 0 197.238 0.958 10 0 ACAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])oc1C 44283868 572385003 /nfs/dbraw/zinc/38/50/03/572385003.db2.gz GGESUAHOCFRLLP-MRVPVSSYSA-N 0 0 183.207 0.851 10 0 ACAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])oc1C 44283866 572385026 /nfs/dbraw/zinc/38/50/26/572385026.db2.gz GGESUAHOCFRLLP-QMMMGPOBSA-N 0 0 183.207 0.851 10 0 ACAERN Nc1noc2c1C[S@](=O)CC2 76599105 572385028 /nfs/dbraw/zinc/38/50/28/572385028.db2.gz WZVJLOCXEVKRQP-NSHDSACASA-N 0 0 172.209 0.062 10 0 ACAERN CCCCC[C@H]1C(=O)N[C@H]1C(=O)OC 238223457 572385057 /nfs/dbraw/zinc/38/50/57/572385057.db2.gz JJKBVVSSUYHDCV-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN O=C(CC[C@@H]1CCCO1)c1nc[nH]n1 83745761 572385060 /nfs/dbraw/zinc/38/50/60/572385060.db2.gz YLVVSZYNRFOBAQ-ZETCQYMHSA-N 0 0 195.222 0.947 10 0 ACAERN CCc1nnnn1C[C@@H](O)CC 308001469 572385072 /nfs/dbraw/zinc/38/50/72/572385072.db2.gz ZSTVESHPKMNSQB-LURJTMIESA-N 0 0 170.216 0.006 10 0 ACAERN CC[C@H]1OCCC(=O)[C@H]1CCO 76599129 572385115 /nfs/dbraw/zinc/38/51/15/572385115.db2.gz ARVHLRVHMKQOEL-VXNVDRBHSA-N 0 0 172.224 0.753 10 0 ACAERN [NH3+][C@H](Cc1ccncc1F)C(=O)[O-] 44287058 572385152 /nfs/dbraw/zinc/38/51/52/572385152.db2.gz QSXTUHPQQNCJMM-SSDOTTSWSA-N 0 0 184.170 0.175 10 0 ACAERN CC(=O)OC[C@H]1CCC[C@H]1CO 197003269 572385180 /nfs/dbraw/zinc/38/51/80/572385180.db2.gz BLKDYYBOHAEJJV-DTWKUNHWSA-N 0 0 172.224 0.958 10 0 ACAERN CCN(CC)C(=O)C1=NCCCCN1 238223769 572385235 /nfs/dbraw/zinc/38/52/35/572385235.db2.gz XYQQXMKKRXMKKU-UHFFFAOYSA-N 0 0 197.282 0.637 10 0 ACAERN CC[C@H](C)OC(=O)c1nn(C)cc1N 83744974 572385243 /nfs/dbraw/zinc/38/52/43/572385243.db2.gz PNUWQWCPOBSXFS-LURJTMIESA-N 0 0 197.238 0.958 10 0 ACAERN O[C@@H](CC[C@H]1CCCO1)c1nc[nH]n1 83745972 572385285 /nfs/dbraw/zinc/38/52/85/572385285.db2.gz AJPOOWXZKWIAOD-SFYZADRCSA-N 0 0 197.238 0.797 10 0 ACAERN O=C1CSCC2=NNC(=O)C12 76597869 572385336 /nfs/dbraw/zinc/38/53/36/572385336.db2.gz ZGRATNJWTVJAEM-UHFFFAOYSA-N 0 0 170.193 0.545 10 0 ACAERN O[C@@H](CF)CO[C@H]1CCCCO1 238678335 572385343 /nfs/dbraw/zinc/38/53/43/572385343.db2.gz HUXZYHTUSCQUJI-YUMQZZPRSA-N 0 0 178.203 0.860 10 0 ACAERN CC(C)COC(=O)c1n[nH]cc1N 83744670 572385380 /nfs/dbraw/zinc/38/53/80/572385380.db2.gz YGXJTCIACGRYHQ-UHFFFAOYSA-N 0 0 183.211 0.805 10 0 ACAERN CC[C@@H]1C(=O)NN[C@H]1c1cccnc1 714387694 572385440 /nfs/dbraw/zinc/38/54/40/572385440.db2.gz ZUIPZYDTFKTBGW-IUCAKERBSA-N 0 0 191.234 0.783 10 0 ACAERN CCOC(=O)c1c(N)cnn1CC 83745478 572385454 /nfs/dbraw/zinc/38/54/54/572385454.db2.gz PMULKICVZREUOG-UHFFFAOYSA-N 0 0 183.211 0.662 10 0 ACAERN CC[C@H]1OCCC(=O)[C@@H]1CCO 76599132 572385459 /nfs/dbraw/zinc/38/54/59/572385459.db2.gz ARVHLRVHMKQOEL-IONNQARKSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@@H]1OCCC(=O)[C@H]1CCO 76599131 572385494 /nfs/dbraw/zinc/38/54/94/572385494.db2.gz ARVHLRVHMKQOEL-APPZFPTMSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@H]1C(=O)NN[C@@H]1c1cccnc1 714387696 572385499 /nfs/dbraw/zinc/38/54/99/572385499.db2.gz ZUIPZYDTFKTBGW-RKDXNWHRSA-N 0 0 191.234 0.783 10 0 ACAERN C[C@@H]1CCN(c2nccn2C)C[C@H]1O 299921097 572385505 /nfs/dbraw/zinc/38/55/05/572385505.db2.gz YZNVITIYYFKVSU-RKDXNWHRSA-N 0 0 195.266 0.627 10 0 ACAERN Cn1cc(N)c(C(=O)OCC2CC2)n1 83744975 572385508 /nfs/dbraw/zinc/38/55/08/572385508.db2.gz KAPKDHSJCUDDIE-UHFFFAOYSA-N 0 0 195.222 0.569 10 0 ACAERN CC[C@H]1CC(=O)[C@H](CCO)CO1 76599122 572385519 /nfs/dbraw/zinc/38/55/19/572385519.db2.gz BNOHMCLIIUHTDY-SFYZADRCSA-N 0 0 172.224 0.753 10 0 ACAERN CCCCCC[C@H](NO)C(N)=O 238223484 572385523 /nfs/dbraw/zinc/38/55/23/572385523.db2.gz ICGNUQNCJXCNAG-ZETCQYMHSA-N 0 0 174.244 0.790 10 0 ACAERN CCCCC[C@@]1(O)OC[C@H](O)C1=O 238225401 572385576 /nfs/dbraw/zinc/38/55/76/572385576.db2.gz OUSBLXPNTQDMCC-IONNQARKSA-N 0 0 188.223 0.216 10 0 ACAERN CCCCC(=O)C[C@@H](O)[C@@H](C)O 238223762 572385609 /nfs/dbraw/zinc/38/56/09/572385609.db2.gz RZBATHMXHPKCJY-VXNVDRBHSA-N 0 0 174.240 0.878 10 0 ACAERN C[C@H]1CCN(c2nccn2C)C[C@H]1O 299921096 572385662 /nfs/dbraw/zinc/38/56/62/572385662.db2.gz YZNVITIYYFKVSU-DTWKUNHWSA-N 0 0 195.266 0.627 10 0 ACAERN CCCCNC(=N)c1nn(C)nc1N 238225303 572385741 /nfs/dbraw/zinc/38/57/41/572385741.db2.gz PUFFGBMQCYLKFU-UHFFFAOYSA-N 0 0 196.258 0.112 10 0 ACAERN COC(=O)C[S@](=O)[C@@H](C)C(C)C 234539498 572385830 /nfs/dbraw/zinc/38/58/30/572385830.db2.gz GXIMFQSZWOFUOU-MADCSZMMSA-N 0 0 192.280 0.953 10 0 ACAERN CC[C@H]1CC(=O)[C@@H](CCO)CO1 76599126 572385843 /nfs/dbraw/zinc/38/58/43/572385843.db2.gz BNOHMCLIIUHTDY-YUMQZZPRSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@@H](C)OC(=O)c1c(N)cnn1C 83745351 572385902 /nfs/dbraw/zinc/38/59/02/572385902.db2.gz BGOHDVYVSLONSF-ZCFIWIBFSA-N 0 0 197.238 0.958 10 0 ACAERN CCN(C(=O)NC)C(=O)c1cn[nH]c1 238225814 572385908 /nfs/dbraw/zinc/38/59/08/572385908.db2.gz JUOMZSMZVPCURY-UHFFFAOYSA-N 0 0 196.210 0.211 10 0 ACAERN CCCCC(=O)OCC(=O)CO 238225781 572386058 /nfs/dbraw/zinc/38/60/58/572386058.db2.gz OETARBMYDGHJDX-UHFFFAOYSA-N 0 0 174.196 0.281 10 0 ACAERN CCC[C@H](O)C[C@@H]1COC[C@H]1O 308002096 572386099 /nfs/dbraw/zinc/38/60/99/572386099.db2.gz ICSVQARCOHEJPP-HRDYMLBCSA-N 0 0 174.240 0.545 10 0 ACAERN CCCCC[C@H]1C(=O)N[C@@H]1C(=O)OC 238223248 572386117 /nfs/dbraw/zinc/38/61/17/572386117.db2.gz JJKBVVSSUYHDCV-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CCC[C@H](N)c1nnc(C=O)o1 308002300 572386153 /nfs/dbraw/zinc/38/61/53/572386153.db2.gz IIAHVCFPBMQHKS-YFKPBYRVSA-N 0 0 169.184 0.682 10 0 ACAERN [NH3+][C@@H](Cc1ccncc1F)C(=O)[O-] 44287054 572386256 /nfs/dbraw/zinc/38/62/56/572386256.db2.gz QSXTUHPQQNCJMM-ZETCQYMHSA-N 0 0 184.170 0.175 10 0 ACAERN Nc1noc2c1C[S@@](=O)CC2 76599107 572386280 /nfs/dbraw/zinc/38/62/80/572386280.db2.gz WZVJLOCXEVKRQP-LLVKDONJSA-N 0 0 172.209 0.062 10 0 ACAERN CCCCC(=O)CC[C@H]([NH3+])C(=O)[O-] 238223416 572386291 /nfs/dbraw/zinc/38/62/91/572386291.db2.gz BVAQUWWDBGOGTB-QMMMGPOBSA-N 0 0 187.239 0.938 10 0 ACAERN CC1(C)OCCC(=O)[C@@H]1CCO 76599144 572386314 /nfs/dbraw/zinc/38/63/14/572386314.db2.gz QTBCCDZXJGHSKF-ZETCQYMHSA-N 0 0 172.224 0.753 10 0 ACAERN Nc1noc2c1CC[S@](=O)C2 76599100 572386354 /nfs/dbraw/zinc/38/63/54/572386354.db2.gz JPCIAXOEESXSCW-LLVKDONJSA-N 0 0 172.209 0.062 10 0 ACAERN CCCC[C@H](O)[C@@H]1COCCO1 83741950 572386369 /nfs/dbraw/zinc/38/63/69/572386369.db2.gz CSEMBPQDLGTFHO-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CCn1ncc(N)c1C(=O)N(C)OC 83745440 572386406 /nfs/dbraw/zinc/38/64/06/572386406.db2.gz YAWONFGFGMMNNX-UHFFFAOYSA-N 0 0 198.226 0.119 10 0 ACAERN C[C@@H]1O[C@H](C)CC(=O)[C@@H]1CCO 76599136 572386387 /nfs/dbraw/zinc/38/63/87/572386387.db2.gz SUCBFZXVEPFRBR-GJMOJQLCSA-N 0 0 172.224 0.751 10 0 ACAERN Nc1c[nH]nc1C(=O)OCC1CC1 83744653 572386480 /nfs/dbraw/zinc/38/64/80/572386480.db2.gz RBBGENXMZGCJAB-UHFFFAOYSA-N 0 0 181.195 0.559 10 0 ACAERN CCCOC(=O)c1c(N)cnn1C 83745347 572386537 /nfs/dbraw/zinc/38/65/37/572386537.db2.gz VTACIJMEQSYVJV-UHFFFAOYSA-N 0 0 183.211 0.569 10 0 ACAERN CCCC[C@H](O)[C@H]1COCCO1 83741954 572386567 /nfs/dbraw/zinc/38/65/67/572386567.db2.gz CSEMBPQDLGTFHO-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN CC(C)COC(=O)c1c(N)cnn1C 83745361 572386578 /nfs/dbraw/zinc/38/65/78/572386578.db2.gz HIWHUEWFHVOKAW-UHFFFAOYSA-N 0 0 197.238 0.815 10 0 ACAERN CCC[C@H](O)C[C@H]1COC[C@@H]1O 308002092 572386669 /nfs/dbraw/zinc/38/66/69/572386669.db2.gz ICSVQARCOHEJPP-CIUDSAMLSA-N 0 0 174.240 0.545 10 0 ACAERN CCC/C=C(/NC(C)=O)C(=O)OC 206766304 572386672 /nfs/dbraw/zinc/38/66/72/572386672.db2.gz ZSWVBKXUBQRBDR-SOFGYWHQSA-N 0 0 185.223 0.980 10 0 ACAERN CC[C@H](C)OC(=O)c1n[nH]cc1N 83744652 572386789 /nfs/dbraw/zinc/38/67/89/572386789.db2.gz NINQPXNVAMOEIO-YFKPBYRVSA-N 0 0 183.211 0.947 10 0 ACAERN CC(=O)OC[C@@H]1CCC[C@H]1CO 308002136 572386793 /nfs/dbraw/zinc/38/67/93/572386793.db2.gz BLKDYYBOHAEJJV-IUCAKERBSA-N 0 0 172.224 0.958 10 0 ACAERN COC[C@H](O)[C@@H](O)C(C)(C)C 234709203 572387191 /nfs/dbraw/zinc/38/71/91/572387191.db2.gz XZHUVVQKOGHFQD-NKWVEPMBSA-N 0 0 162.229 0.401 10 0 ACAERN CC[C@H](C)OC(=O)c1c(N)cnn1C 83745352 572386893 /nfs/dbraw/zinc/38/68/93/572386893.db2.gz BGOHDVYVSLONSF-LURJTMIESA-N 0 0 197.238 0.958 10 0 ACAERN CCCCC[C@@]1(C)NCC(=O)NC1=O 238224940 572386895 /nfs/dbraw/zinc/38/68/95/572386895.db2.gz OXALSGJGESOPSU-SNVBAGLBSA-N 0 0 198.266 0.571 10 0 ACAERN CC[N@H+](C)CCO[C@H](C)C(=O)[O-] 308002292 572386929 /nfs/dbraw/zinc/38/69/29/572386929.db2.gz IHJVRSICNNLIKG-SSDOTTSWSA-N 0 0 175.228 0.428 10 0 ACAERN O[C@@H](CC[C@@H]1CCCO1)c1nc[nH]n1 83745970 572386962 /nfs/dbraw/zinc/38/69/62/572386962.db2.gz AJPOOWXZKWIAOD-YUMQZZPRSA-N 0 0 197.238 0.797 10 0 ACAERN CC(=O)OC[C@H]1CCC[C@@H]1CO 308002138 572386985 /nfs/dbraw/zinc/38/69/85/572386985.db2.gz BLKDYYBOHAEJJV-RKDXNWHRSA-N 0 0 172.224 0.958 10 0 ACAERN CCn1cc(N)c(C(=O)N(C)OC)n1 83745559 572386997 /nfs/dbraw/zinc/38/69/97/572386997.db2.gz ASHSBBRYSZVJOM-UHFFFAOYSA-N 0 0 198.226 0.119 10 0 ACAERN CCC[C@H](O)C[C@@H]1COC[C@@H]1O 308002099 572387199 /nfs/dbraw/zinc/38/71/99/572387199.db2.gz ICSVQARCOHEJPP-VGMNWLOBSA-N 0 0 174.240 0.545 10 0 ACAERN CC(=O)OC[C@@H]1CCC[C@@H]1CO 308002134 572387043 /nfs/dbraw/zinc/38/70/43/572387043.db2.gz BLKDYYBOHAEJJV-BDAKNGLRSA-N 0 0 172.224 0.958 10 0 ACAERN CC[C@]1(COC)NN([C@@H]2C[C@@H]2C)C1=O 713881384 572387314 /nfs/dbraw/zinc/38/73/14/572387314.db2.gz LQTGHVJOVTUMLN-QXFUBDJGSA-N 0 0 198.266 0.537 10 0 ACAERN CCCCOC(=O)c1c(N)cnn1C 83745348 572387331 /nfs/dbraw/zinc/38/73/31/572387331.db2.gz BRHGRDCIMKBDPM-UHFFFAOYSA-N 0 0 197.238 0.959 10 0 ACAERN Nc1cc(NCCCCO)sn1 236342365 572387378 /nfs/dbraw/zinc/38/73/78/572387378.db2.gz XBAREKAUOBEUIR-UHFFFAOYSA-N 0 0 187.268 0.910 10 0 ACAERN O=CN1CCC[C@H]1CCCO 52760458 572387446 /nfs/dbraw/zinc/38/74/46/572387446.db2.gz WYOQLBLCKSTWOK-QMMMGPOBSA-N 0 0 157.213 0.380 10 0 ACAERN [NH3+]C1(C(=O)[O-])CC2(CSC2)C1 76599823 572387455 /nfs/dbraw/zinc/38/74/55/572387455.db2.gz WTJHAZMFCMATJJ-UHFFFAOYSA-N 0 0 173.237 0.296 10 0 ACAERN COCC[C@@H](N)C(=O)OC(C)(C)C 52786580 572387486 /nfs/dbraw/zinc/38/74/86/572387486.db2.gz WJLDSEGXLTUEPU-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN CCC(=O)[C@@H](CO)[C@H](O)C(C)C 238224951 572387491 /nfs/dbraw/zinc/38/74/91/572387491.db2.gz FYMVJBUOXATGLU-VXNVDRBHSA-N 0 0 174.240 0.591 10 0 ACAERN Cc1cc(C)c(C[C@H]([NH3+])C(=O)[O-])[nH]1 44283904 572387493 /nfs/dbraw/zinc/38/74/93/572387493.db2.gz PIYZBTQLLWPDFB-ZETCQYMHSA-N 0 0 182.223 0.586 10 0 ACAERN CCCN(C)C(=O)c1c(N)cnn1C 83745078 572387536 /nfs/dbraw/zinc/38/75/36/572387536.db2.gz NYVQQLURTMVFTK-UHFFFAOYSA-N 0 0 196.254 0.484 10 0 ACAERN CCCCNC(N)=NC(=O)OC 238224953 572387566 /nfs/dbraw/zinc/38/75/66/572387566.db2.gz KIDSUSZADBDPLZ-UHFFFAOYSA-N 0 0 173.216 0.667 10 0 ACAERN CCCC[C@@H](O)[C@H]1COCCO1 83741956 572387591 /nfs/dbraw/zinc/38/75/91/572387591.db2.gz CSEMBPQDLGTFHO-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CCOC(=O)Cc1nnn(C(C)C)n1 117078782 572387659 /nfs/dbraw/zinc/38/76/59/572387659.db2.gz XDSWVYPFPGCVFO-UHFFFAOYSA-N 0 0 198.226 0.360 10 0 ACAERN COC[C@H](NN)[C@@H]1CC1(C)C 234709020 572387732 /nfs/dbraw/zinc/38/77/32/572387732.db2.gz HFALVAIKRQZMMK-BQBZGAKWSA-N 0 0 158.245 0.511 10 0 ACAERN O=C(c1ccccc1)C(F)(CO)CO 238693040 572387882 /nfs/dbraw/zinc/38/78/82/572387882.db2.gz NBXPZPREPRDBGR-UHFFFAOYSA-N 0 0 198.193 0.562 10 0 ACAERN c1cnc2c(c1)NCc1nncn1-2 76599634 572387818 /nfs/dbraw/zinc/38/78/18/572387818.db2.gz WMZIWMJOQOGNQU-UHFFFAOYSA-N 0 0 173.179 0.588 10 0 ACAERN CCN(CC)C(=O)COCCCO 238226904 572387821 /nfs/dbraw/zinc/38/78/21/572387821.db2.gz AGBQNMCNJKXLRL-UHFFFAOYSA-N 0 0 189.255 0.254 10 0 ACAERN OCC[NH+](CCO)CCc1ccco1 238692816 572387861 /nfs/dbraw/zinc/38/78/61/572387861.db2.gz XFIGDPVBHMHERU-UHFFFAOYSA-N 0 0 199.250 0.109 10 0 ACAERN CCCCC(=O)O[C@H]1CC(=O)N1 238226266 572388002 /nfs/dbraw/zinc/38/80/02/572388002.db2.gz SKCIXXUOTHTPTK-ZETCQYMHSA-N 0 0 171.196 0.566 10 0 ACAERN CCOCn1nc(C)c(CO)c1C 83756342 572388008 /nfs/dbraw/zinc/38/80/08/572388008.db2.gz RYDVOQHESOQPJD-UHFFFAOYSA-N 0 0 184.239 0.986 10 0 ACAERN COCCCC(=O)NCc1cn[nH]c1 88300659 572388058 /nfs/dbraw/zinc/38/80/58/572388058.db2.gz WTPNTHNMGGCXMQ-UHFFFAOYSA-N 0 0 197.238 0.453 10 0 ACAERN [NH3+][C@@H]1CCC[C@](O)(CC(=O)[O-])C1 76599752 572388198 /nfs/dbraw/zinc/38/81/98/572388198.db2.gz CDTRKWWBDYXRFK-HTRCEHHLSA-N 0 0 173.212 0.094 10 0 ACAERN CCOCSCC[C@H]([NH3+])C(=O)[O-] 83756159 572388222 /nfs/dbraw/zinc/38/82/22/572388222.db2.gz DXXKLJBVWVGECX-LURJTMIESA-N 0 0 193.268 0.516 10 0 ACAERN C[C@H]([NH3+])c1cc(C(=O)[O-])sn1 76599094 572388224 /nfs/dbraw/zinc/38/82/24/572388224.db2.gz GFTBELOEPHTZLM-VKHMYHEASA-N 0 0 172.209 0.861 10 0 ACAERN COCOC(=O)c1ccc(N)cc1N 83749352 572388709 /nfs/dbraw/zinc/38/87/09/572388709.db2.gz CQOFRGCFFJKLPS-UHFFFAOYSA-N 0 0 196.206 0.612 10 0 ACAERN CCn1cc(N)cc1C(=O)OCOC 83749390 572388290 /nfs/dbraw/zinc/38/82/90/572388290.db2.gz JVTCYXJBSGKDBF-UHFFFAOYSA-N 0 0 198.222 0.851 10 0 ACAERN COC[C@@H](O)C1(O)CCC(C)CC1 234706188 572388391 /nfs/dbraw/zinc/38/83/91/572388391.db2.gz SAMPUKFEWJQYEJ-HWOCKDDLSA-N 0 0 188.267 0.935 10 0 ACAERN [NH3+][C@@H]1CCC[C@@](O)(CC(=O)[O-])C1 76599748 572388393 /nfs/dbraw/zinc/38/83/93/572388393.db2.gz CDTRKWWBDYXRFK-SVRRBLITSA-N 0 0 173.212 0.094 10 0 ACAERN COC[C@H](O)[C@H](O)C(C)(C)C 234709748 572388431 /nfs/dbraw/zinc/38/84/31/572388431.db2.gz XZHUVVQKOGHFQD-BQBZGAKWSA-N 0 0 162.229 0.401 10 0 ACAERN C[NH+](C)CCC1(C(=O)[O-])COC1 76599687 572388563 /nfs/dbraw/zinc/38/85/63/572388563.db2.gz NTOHUBLJTKMJET-UHFFFAOYSA-N 0 0 173.212 0.039 10 0 ACAERN Cc1c[n+]([O-])c(C)cc1N 71250416 572388620 /nfs/dbraw/zinc/38/86/20/572388620.db2.gz MLHQIMHPLMDEGU-UHFFFAOYSA-N 0 0 138.170 0.519 10 0 ACAERN CCOCSC[C@@H](N)C(=O)OC 83756166 572388623 /nfs/dbraw/zinc/38/86/23/572388623.db2.gz VDFDIOSXQUSXPY-ZCFIWIBFSA-N 0 0 193.268 0.214 10 0 ACAERN [NH3+]C1CCC(O)(CC(=O)[O-])CC1 76599755 572388687 /nfs/dbraw/zinc/38/86/87/572388687.db2.gz LLZPVUVEVHSOKI-UHFFFAOYSA-N 0 0 173.212 0.094 10 0 ACAERN COCOC(=O)c1cc(N)cn1C 83749376 572388691 /nfs/dbraw/zinc/38/86/91/572388691.db2.gz LHMKHTWHAYUMDE-UHFFFAOYSA-N 0 0 184.195 0.368 10 0 ACAERN COC[C@H](NN)[C@H]1CC1(C)C 234709343 572388661 /nfs/dbraw/zinc/38/86/61/572388661.db2.gz HFALVAIKRQZMMK-RQJHMYQMSA-N 0 0 158.245 0.511 10 0 ACAERN CCOCSC[C@@H]([NH3+])C(=O)[O-] 83756158 572388750 /nfs/dbraw/zinc/38/87/50/572388750.db2.gz MHDYLFNFUOGDAQ-RXMQYKEDSA-N 0 0 179.241 0.126 10 0 ACAERN C[C@@H]([NH3+])c1cc(C(=O)[O-])sn1 76599096 572388775 /nfs/dbraw/zinc/38/87/75/572388775.db2.gz GFTBELOEPHTZLM-GSVOUGTGSA-N 0 0 172.209 0.861 10 0 ACAERN O=C(CO)CCNc1ccccn1 238684165 572388798 /nfs/dbraw/zinc/38/87/98/572388798.db2.gz RNVCFICFQCURBZ-UHFFFAOYSA-N 0 0 180.207 0.445 10 0 ACAERN O=C(CO)CCC(=O)c1ccco1 238683848 572388869 /nfs/dbraw/zinc/38/88/69/572388869.db2.gz JGHMJVAGUYYVLE-UHFFFAOYSA-N 0 0 182.175 0.804 10 0 ACAERN Cc1nc(=O)[nH]c(C=O)c1Cl 76599570 572388871 /nfs/dbraw/zinc/38/88/71/572388871.db2.gz HIPSFNYYZXIUPZ-UHFFFAOYSA-N 0 0 172.571 0.957 10 0 ACAERN COCOc1ccc(N)cc1C(N)=O 234709074 572388876 /nfs/dbraw/zinc/38/88/76/572388876.db2.gz JXMGAQKRWNHMIM-UHFFFAOYSA-N 0 0 196.206 0.350 10 0 ACAERN O=C(CO)CCc1ccc(O)cc1 238684293 572388889 /nfs/dbraw/zinc/38/88/89/572388889.db2.gz FLXIONKQUJDOBM-UHFFFAOYSA-N 0 0 180.203 0.886 10 0 ACAERN COCOC(=O)Cc1ccccc1N 83749363 572388941 /nfs/dbraw/zinc/38/89/41/572388941.db2.gz FCTCWFMUYOIUIJ-UHFFFAOYSA-N 0 0 195.218 0.958 10 0 ACAERN CCCCNC(=[NH2+])[N-]C(=O)CC 238224931 572389027 /nfs/dbraw/zinc/38/90/27/572389027.db2.gz YFOXDNFEMRQMAC-UHFFFAOYSA-N 0 0 171.244 0.837 10 0 ACAERN O=C(CO)CC[C@H]1CCCC1=O 238684260 572389050 /nfs/dbraw/zinc/38/90/50/572389050.db2.gz GJVMLZYVHNUXFF-SSDOTTSWSA-N 0 0 170.208 0.697 10 0 ACAERN CC(C)[N@H+](CC(=O)[O-])[C@@H](C)CO 308006294 572389102 /nfs/dbraw/zinc/38/91/02/572389102.db2.gz LWTBSFYYANFOMJ-ZETCQYMHSA-N 0 0 175.228 0.162 10 0 ACAERN CC(C)[C@H](CC(=O)[C@H](C)[NH3+])C(=O)[O-] 238226539 572389134 /nfs/dbraw/zinc/38/91/34/572389134.db2.gz RCFIVWNHIUESEW-BQBZGAKWSA-N 0 0 187.239 0.650 10 0 ACAERN CCOC(=O)[C@H](N)CSCOC 83749011 572389156 /nfs/dbraw/zinc/38/91/56/572389156.db2.gz JDPOYXOQSJRKJL-ZCFIWIBFSA-N 0 0 193.268 0.214 10 0 ACAERN CC(C)[N@H+](CC(=O)[O-])[C@H](C)CO 308006293 572389157 /nfs/dbraw/zinc/38/91/57/572389157.db2.gz LWTBSFYYANFOMJ-SSDOTTSWSA-N 0 0 175.228 0.162 10 0 ACAERN CCCn1ccc(=O)n(COC)c1=O 83755728 572389195 /nfs/dbraw/zinc/38/91/95/572389195.db2.gz RUQRFEJHMQEFRP-UHFFFAOYSA-N 0 0 198.222 0.024 10 0 ACAERN CCCC[C@@H](C(N)=O)N1CCCC1=O 238226377 572389211 /nfs/dbraw/zinc/38/92/11/572389211.db2.gz WWSRPBNYALIZCG-QMMMGPOBSA-N 0 0 198.266 0.653 10 0 ACAERN O=CN1CCC[C@@H]1CCCO 52760457 572389253 /nfs/dbraw/zinc/38/92/53/572389253.db2.gz WYOQLBLCKSTWOK-MRVPVSSYSA-N 0 0 157.213 0.380 10 0 ACAERN CCOCOC(=O)Cn1cc(N)cn1 83756490 572389276 /nfs/dbraw/zinc/38/92/76/572389276.db2.gz VVGLYBPDXHAMBC-UHFFFAOYSA-N 0 0 199.210 0.003 10 0 ACAERN CCOC(=O)[C@@H](N)CSCOC 83749012 572389454 /nfs/dbraw/zinc/38/94/54/572389454.db2.gz JDPOYXOQSJRKJL-LURJTMIESA-N 0 0 193.268 0.214 10 0 ACAERN O=C(CO)[C@@H](CO)c1ccccc1 238700398 572389368 /nfs/dbraw/zinc/38/93/68/572389368.db2.gz DOUMUGWTQJBOFY-VIFPVBQESA-N 0 0 180.203 0.324 10 0 ACAERN O=C1CSCc2snnc21 76599270 572389432 /nfs/dbraw/zinc/38/94/32/572389432.db2.gz JTPXVPHVZNINIW-UHFFFAOYSA-N 0 0 172.234 0.968 10 0 ACAERN OCCc1ccncc1CCO 238684161 572389460 /nfs/dbraw/zinc/38/94/60/572389460.db2.gz GCAUFHJDBFLOJS-UHFFFAOYSA-N 0 0 167.208 0.151 10 0 ACAERN COCOC(=O)c1cc(N)cnc1C 83749368 572389505 /nfs/dbraw/zinc/38/95/05/572389505.db2.gz LSGVHHJXWGWEIT-UHFFFAOYSA-N 0 0 196.206 0.733 10 0 ACAERN Nc1ncccc1C(=O)COC=O 238700647 572389573 /nfs/dbraw/zinc/38/95/73/572389573.db2.gz GTDRVBUGRZDYJE-UHFFFAOYSA-N 0 0 180.163 0.020 10 0 ACAERN OC[C@@H](F)CO[C@@H]1CCCCO1 238700685 572389799 /nfs/dbraw/zinc/38/97/99/572389799.db2.gz JYRAKTWXKOEVNM-HTQZYQBOSA-N 0 0 178.203 0.860 10 0 ACAERN COCSCC[C@@H](N)C(=O)OC 83749018 572389808 /nfs/dbraw/zinc/38/98/08/572389808.db2.gz RCWRKKLJKPITDZ-ZCFIWIBFSA-N 0 0 193.268 0.214 10 0 ACAERN CS/C=C(\C)N(C=O)CCO 206791353 572389811 /nfs/dbraw/zinc/38/98/11/572389811.db2.gz CUSSJXBVFAVKPY-FNORWQNLSA-N 0 0 175.253 0.661 10 0 ACAERN COC1CN(C(=O)OC(C)C)C1 308007202 572391252 /nfs/dbraw/zinc/39/12/52/572391252.db2.gz DQRISHKGSRKHSO-UHFFFAOYSA-N 0 0 173.212 0.862 10 0 ACAERN CCn1cc(CNC2COC2)cn1 87195449 572389851 /nfs/dbraw/zinc/38/98/51/572389851.db2.gz OUORYJYPXSXYCK-UHFFFAOYSA-N 0 0 181.239 0.391 10 0 ACAERN CC(C)[C@H](CC(=O)[C@@H](C)[NH3+])C(=O)[O-] 238226522 572389879 /nfs/dbraw/zinc/38/98/79/572389879.db2.gz RCFIVWNHIUESEW-RQJHMYQMSA-N 0 0 187.239 0.650 10 0 ACAERN CCCC(=O)CN1CCCNC(=O)C1 83747928 572389918 /nfs/dbraw/zinc/38/99/18/572389918.db2.gz WABOTDKKEDSNEE-UHFFFAOYSA-N 0 0 198.266 0.178 10 0 ACAERN CC1(CNCc2csnn2)COC1 87197164 572389959 /nfs/dbraw/zinc/38/99/59/572389959.db2.gz QQNSRGNRZWFYIJ-UHFFFAOYSA-N 0 0 199.279 0.664 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]C1COC1 87194519 572390044 /nfs/dbraw/zinc/39/00/44/572390044.db2.gz JELGHMPPCPFCMO-ZCFIWIBFSA-N 0 0 173.212 0.228 10 0 ACAERN CCOCSC[C@H]([NH3+])C(=O)[O-] 83756157 572390065 /nfs/dbraw/zinc/39/00/65/572390065.db2.gz MHDYLFNFUOGDAQ-YFKPBYRVSA-N 0 0 179.241 0.126 10 0 ACAERN COCSCC[C@@H]([NH3+])C(=O)[O-] 83749003 572390145 /nfs/dbraw/zinc/39/01/45/572390145.db2.gz HWOIOFFBSFMKHX-RXMQYKEDSA-N 0 0 179.241 0.126 10 0 ACAERN COCSCC[C@H]([NH3+])C(=O)[O-] 83749002 572390156 /nfs/dbraw/zinc/39/01/56/572390156.db2.gz HWOIOFFBSFMKHX-YFKPBYRVSA-N 0 0 179.241 0.126 10 0 ACAERN CCn1nc(C)cc1CNC1COC1 87195561 572390170 /nfs/dbraw/zinc/39/01/70/572390170.db2.gz ZKYUEHXUGHBGAD-UHFFFAOYSA-N 0 0 195.266 0.700 10 0 ACAERN O=Cc1cc(O)c(O)c(CCCO)c1 238684432 572390350 /nfs/dbraw/zinc/39/03/50/572390350.db2.gz YHONKLNMTSIYKI-UHFFFAOYSA-N 0 0 196.202 0.835 10 0 ACAERN C[C@H](C[NH2+]CC1(C)COC1)C(=O)[O-] 87197570 572390292 /nfs/dbraw/zinc/39/02/92/572390292.db2.gz IWEFLGMXTRETCB-SSDOTTSWSA-N 0 0 187.239 0.333 10 0 ACAERN C[C@H]([NH2+]C1COC1)[C@@H](C)C(=O)[O-] 87195569 572390416 /nfs/dbraw/zinc/39/04/16/572390416.db2.gz DVRKECWCHQBWDK-RITPCOANSA-N 0 0 173.212 0.084 10 0 ACAERN O=C(NC1COC1)OCC(F)(F)F 87195957 572390424 /nfs/dbraw/zinc/39/04/24/572390424.db2.gz IJBVFPFTEUZZFG-UHFFFAOYSA-N 0 0 199.128 0.674 10 0 ACAERN CCCOC(=O)C[C@@H](C)[C@@H](O)CO 238227980 572391287 /nfs/dbraw/zinc/39/12/87/572391287.db2.gz QXUFXSZJLPNOKS-SFYZADRCSA-N 0 0 190.239 0.319 10 0 ACAERN CCn1cc([C@H](C)NC2COC2)cn1 87195089 572390463 /nfs/dbraw/zinc/39/04/63/572390463.db2.gz FAGWUXKUSWEZDN-QMMMGPOBSA-N 0 0 195.266 0.952 10 0 ACAERN COCOC(=O)Cc1cccc(N)c1 83749400 572390476 /nfs/dbraw/zinc/39/04/76/572390476.db2.gz JNBSFIQPONEJLN-UHFFFAOYSA-N 0 0 195.218 0.958 10 0 ACAERN CC(C)n1ncnc1CNC1COC1 87195205 572390534 /nfs/dbraw/zinc/39/05/34/572390534.db2.gz HYLLILFFCTYNIG-UHFFFAOYSA-N 0 0 196.254 0.347 10 0 ACAERN CCOCSCC[C@@H]([NH3+])C(=O)[O-] 83756160 572390551 /nfs/dbraw/zinc/39/05/51/572390551.db2.gz DXXKLJBVWVGECX-ZCFIWIBFSA-N 0 0 193.268 0.516 10 0 ACAERN CCCOC(=O)C(CC)(CO)CO 238227001 572390585 /nfs/dbraw/zinc/39/05/85/572390585.db2.gz TXYLZDDMCHUPEW-UHFFFAOYSA-N 0 0 190.239 0.321 10 0 ACAERN COC(C/C=C\[C@H](C)O)OC 206812781 572390627 /nfs/dbraw/zinc/39/06/27/572390627.db2.gz AMUXQYAHERBUDZ-MJSGSUOKSA-N 0 0 160.213 0.932 10 0 ACAERN COCOC(=O)c1cc(N)cc(N)c1 83749353 572390631 /nfs/dbraw/zinc/39/06/31/572390631.db2.gz IWBZQWDCDJFWJZ-UHFFFAOYSA-N 0 0 196.206 0.612 10 0 ACAERN CCCOCCC(=O)NC1COC1 87196106 572390652 /nfs/dbraw/zinc/39/06/52/572390652.db2.gz MYDYKEGMJHXOKY-UHFFFAOYSA-N 0 0 187.239 0.318 10 0 ACAERN O=[S@@]1CC[C@H](O)C2(CCC2)C1 76600557 572390667 /nfs/dbraw/zinc/39/06/67/572390667.db2.gz VYBLHCSNUGLUEU-CPCISQLKSA-N 0 0 174.265 0.670 10 0 ACAERN O=[S@]1CC[C@@H](O)C2(CCC2)C1 76600560 572390752 /nfs/dbraw/zinc/39/07/52/572390752.db2.gz VYBLHCSNUGLUEU-RDDDGLTNSA-N 0 0 174.265 0.670 10 0 ACAERN CCCCCC[C@H]1NC(=O)CNC1=O 238227522 572390769 /nfs/dbraw/zinc/39/07/69/572390769.db2.gz NVXOLQGSXMVOGS-MRVPVSSYSA-N 0 0 198.266 0.571 10 0 ACAERN CCCC(=O)C[C@@H]1COC[C@H]1O 308007375 572390776 /nfs/dbraw/zinc/39/07/76/572390776.db2.gz NGTPOFPUWKYTDF-VXNVDRBHSA-N 0 0 172.224 0.753 10 0 ACAERN CCn1ccnc1CNC1COC1 87194720 572390783 /nfs/dbraw/zinc/39/07/83/572390783.db2.gz IMAJPVWZLZBHPM-UHFFFAOYSA-N 0 0 181.239 0.391 10 0 ACAERN CCCC(=O)C[C@@H]1COC[C@@H]1O 308007371 572390802 /nfs/dbraw/zinc/39/08/02/572390802.db2.gz NGTPOFPUWKYTDF-APPZFPTMSA-N 0 0 172.224 0.753 10 0 ACAERN CCCN(C(N)=S)[C@@H]1CCOC1 308008053 572390814 /nfs/dbraw/zinc/39/08/14/572390814.db2.gz DZGMIPRGLFNJJE-SSDOTTSWSA-N 0 0 188.296 0.731 10 0 ACAERN COC(C/C=C\[C@@H](C)O)OC 206812866 572390837 /nfs/dbraw/zinc/39/08/37/572390837.db2.gz AMUXQYAHERBUDZ-IQXGSHKSSA-N 0 0 160.213 0.932 10 0 ACAERN CCc1cc(CNC2COC2)n(C)n1 87195204 572392303 /nfs/dbraw/zinc/39/23/03/572392303.db2.gz ZRJWDBBAPREHTE-UHFFFAOYSA-N 0 0 195.266 0.471 10 0 ACAERN CCCn1ccnc1CNC1COC1 87195095 572390959 /nfs/dbraw/zinc/39/09/59/572390959.db2.gz QQMINPPEJHGBIZ-UHFFFAOYSA-N 0 0 195.266 0.782 10 0 ACAERN CNCc1nnc(N[C@H]2CC2(C)C)o1 234432428 572390979 /nfs/dbraw/zinc/39/09/79/572390979.db2.gz RMXICMRKXQTEEX-LURJTMIESA-N 0 0 196.254 0.999 10 0 ACAERN CC(=O)NCCC[C@H](C)[N+](=O)[O-] 76600256 572391245 /nfs/dbraw/zinc/39/12/45/572391245.db2.gz VLFHZQDZRZQWBB-LURJTMIESA-N 0 0 174.200 0.568 10 0 ACAERN CCCc1nc(CNC=O)no1 238227217 572391259 /nfs/dbraw/zinc/39/12/59/572391259.db2.gz OKLRVFOREUABNP-UHFFFAOYSA-N 0 0 169.184 0.268 10 0 ACAERN CCCN(OC)S(=O)(=O)C(C)C 308007675 572391346 /nfs/dbraw/zinc/39/13/46/572391346.db2.gz NKIGQYSPHGZVEE-UHFFFAOYSA-N 0 0 195.284 0.998 10 0 ACAERN CC(C)C[C@H](C[NH3+])c1n[nH]c(=O)[n-]1 87188631 572391389 /nfs/dbraw/zinc/39/13/89/572391389.db2.gz NYWNBRDVLSAHSW-ZCFIWIBFSA-N 0 0 184.243 0.186 10 0 ACAERN CCCn1ncnc1CNC1COC1 87195477 572391423 /nfs/dbraw/zinc/39/14/23/572391423.db2.gz PMZBYLULJBYRNI-UHFFFAOYSA-N 0 0 196.254 0.177 10 0 ACAERN CC(C)C[C@H](O)CS(C)(=O)=O 52788651 572391434 /nfs/dbraw/zinc/39/14/34/572391434.db2.gz BXIRVDJUKKVAEE-ZETCQYMHSA-N 0 0 180.269 0.438 10 0 ACAERN CCOCOC(=O)Cn1ccc(N)n1 83756507 572391451 /nfs/dbraw/zinc/39/14/51/572391451.db2.gz UNNIZWWCEGZJBB-UHFFFAOYSA-N 0 0 199.210 0.003 10 0 ACAERN CC(C)C[C@@H](C[NH3+])c1n[nH]c(=O)[n-]1 87188629 572391463 /nfs/dbraw/zinc/39/14/63/572391463.db2.gz NYWNBRDVLSAHSW-LURJTMIESA-N 0 0 184.243 0.186 10 0 ACAERN CC(C)CC(=O)CS(C)(=O)=O 52788621 572391473 /nfs/dbraw/zinc/39/14/73/572391473.db2.gz JDBKYBWQKZJAMW-UHFFFAOYSA-N 0 0 178.253 0.646 10 0 ACAERN CS(=O)(=O)C[C@H](O)C1CCCC1 52788649 572391520 /nfs/dbraw/zinc/39/15/20/572391520.db2.gz PWVUIAZZQJTSCF-QMMMGPOBSA-N 0 0 192.280 0.582 10 0 ACAERN CCCc1nc(NCCO)n[nH]1 238228614 572391546 /nfs/dbraw/zinc/39/15/46/572391546.db2.gz QPDIZNWRWAQIAH-UHFFFAOYSA-N 0 0 170.216 0.161 10 0 ACAERN CCC[C@H](O)CS(C)(=O)=O 52788647 572391617 /nfs/dbraw/zinc/39/16/17/572391617.db2.gz BIGWDDDNOQPVBR-LURJTMIESA-N 0 0 166.242 0.192 10 0 ACAERN CCCC(=O)CCN(C)C=O 238228004 572391652 /nfs/dbraw/zinc/39/16/52/572391652.db2.gz KKJWYXVUAHUCPH-UHFFFAOYSA-N 0 0 157.213 0.834 10 0 ACAERN CCO[C@H](CC)C(=O)OCOC 308006837 572391654 /nfs/dbraw/zinc/39/16/54/572391654.db2.gz HREOHQSSYSOJMX-SSDOTTSWSA-N 0 0 176.212 0.949 10 0 ACAERN CCOC(=O)[C@@H](CC)NC1COC1 87195178 572391668 /nfs/dbraw/zinc/39/16/68/572391668.db2.gz QOOZBMRMKKAIFA-MRVPVSSYSA-N 0 0 187.239 0.317 10 0 ACAERN CCCC(=O)C[C@H]1COC[C@H]1O 308007373 572391737 /nfs/dbraw/zinc/39/17/37/572391737.db2.gz NGTPOFPUWKYTDF-IONNQARKSA-N 0 0 172.224 0.753 10 0 ACAERN CCCc1nc(N)[nH]c(=O)c1CCO 238228312 572391745 /nfs/dbraw/zinc/39/17/45/572391745.db2.gz IIHRLZZDJLDUDS-UHFFFAOYSA-N 0 0 197.238 0.252 10 0 ACAERN OCC(CO)Cc1cccc(O)c1 87185136 572391830 /nfs/dbraw/zinc/39/18/30/572391830.db2.gz ADRJJRNWLFBVBL-UHFFFAOYSA-N 0 0 182.219 0.536 10 0 ACAERN C[C@H](CCO)NC(=O)N1CCC1 308007810 572391832 /nfs/dbraw/zinc/39/18/32/572391832.db2.gz DXMFIMLPRSHICA-SSDOTTSWSA-N 0 0 172.228 0.173 10 0 ACAERN CS(=O)(=O)CC(=O)C1CCCC1 52788620 572391874 /nfs/dbraw/zinc/39/18/74/572391874.db2.gz HKOIEXXFELOORA-UHFFFAOYSA-N 0 0 190.264 0.790 10 0 ACAERN CCCCC(=O)[C@@H](O)C(=O)OCC 238227049 572391875 /nfs/dbraw/zinc/39/18/75/572391875.db2.gz VSEZOQLVHLFRQR-MRVPVSSYSA-N 0 0 188.223 0.670 10 0 ACAERN CC(C)C[C@H]([NH3+])C(=O)NCCF 308006965 572391877 /nfs/dbraw/zinc/39/18/77/572391877.db2.gz MVHHFJWDIHDBMY-ZETCQYMHSA-N 0 0 176.235 0.446 10 0 ACAERN C[C@@H]([NH2+]C1COC1)[C@@H](C)C(=O)[O-] 87195567 572391883 /nfs/dbraw/zinc/39/18/83/572391883.db2.gz DVRKECWCHQBWDK-PHDIDXHHSA-N 0 0 173.212 0.084 10 0 ACAERN CC1(C[NH2+]CCC(=O)[O-])COC1 87197495 572391905 /nfs/dbraw/zinc/39/19/05/572391905.db2.gz PVZSHFOIRIYIDO-UHFFFAOYSA-N 0 0 173.212 0.087 10 0 ACAERN O=C(CNC1COC1)NC1CCCC1 87195465 572391906 /nfs/dbraw/zinc/39/19/06/572391906.db2.gz RVWRVTUXHSFFQM-UHFFFAOYSA-N 0 0 198.266 0.034 10 0 ACAERN CC(=O)NCCC[C@@H](C)[N+](=O)[O-] 76600258 572391921 /nfs/dbraw/zinc/39/19/21/572391921.db2.gz VLFHZQDZRZQWBB-ZCFIWIBFSA-N 0 0 174.200 0.568 10 0 ACAERN CCCOC(=O)C[C@@H](C)[C@H](O)CO 238227995 572392947 /nfs/dbraw/zinc/39/29/47/572392947.db2.gz QXUFXSZJLPNOKS-HTQZYQBOSA-N 0 0 190.239 0.319 10 0 ACAERN COCSCC[C@H](N)C(=O)OC 83749017 572391957 /nfs/dbraw/zinc/39/19/57/572391957.db2.gz RCWRKKLJKPITDZ-LURJTMIESA-N 0 0 193.268 0.214 10 0 ACAERN CCC[C@@H](O)CS(C)(=O)=O 52788648 572391984 /nfs/dbraw/zinc/39/19/84/572391984.db2.gz BIGWDDDNOQPVBR-ZCFIWIBFSA-N 0 0 166.242 0.192 10 0 ACAERN CC(CO)(CO)Cc1cccc(O)c1 87185140 572391995 /nfs/dbraw/zinc/39/19/95/572391995.db2.gz PEXHVSWLAYTXNS-UHFFFAOYSA-N 0 0 196.246 0.926 10 0 ACAERN CCCC(=O)CCS(N)(=O)=O 238228076 572392010 /nfs/dbraw/zinc/39/20/10/572392010.db2.gz YRVKKCJHLIMCOT-UHFFFAOYSA-N 0 0 179.241 0.034 10 0 ACAERN O[C@@H](CNC1COC1)c1ccco1 87195324 572392028 /nfs/dbraw/zinc/39/20/28/572392028.db2.gz NAQCFIJCUDXYGQ-QMMMGPOBSA-N 0 0 183.207 0.301 10 0 ACAERN CCCc1nc(CCO)ncc1CO 238226955 572392958 /nfs/dbraw/zinc/39/29/58/572392958.db2.gz NJDJXCHZLNKABF-UHFFFAOYSA-N 0 0 196.250 0.456 10 0 ACAERN COCCO[C@H]1CC=CCOC1 308007648 572392070 /nfs/dbraw/zinc/39/20/70/572392070.db2.gz NISQPFTYRZFIRC-VIFPVBQESA-N 0 0 172.224 0.995 10 0 ACAERN CNC(=O)N(C)C[C@H](C)COC 308008016 572392144 /nfs/dbraw/zinc/39/21/44/572392144.db2.gz JJCMQQHDXOYPNR-ZETCQYMHSA-N 0 0 174.244 0.540 10 0 ACAERN CCC(CC)CNC(=O)NC(N)=O 238227230 572392157 /nfs/dbraw/zinc/39/21/57/572392157.db2.gz ZJYXWOJQLBJVHT-UHFFFAOYSA-N 0 0 187.243 0.801 10 0 ACAERN O=[S@]1CC[C@H](O)C2(CCC2)C1 76600555 572392972 /nfs/dbraw/zinc/39/29/72/572392972.db2.gz VYBLHCSNUGLUEU-WRWORJQWSA-N 0 0 174.265 0.670 10 0 ACAERN CCN(OC)C(=O)C(C)(C)OC 308008091 572392979 /nfs/dbraw/zinc/39/29/79/572392979.db2.gz NSMBKEVGBPSNQP-UHFFFAOYSA-N 0 0 175.228 0.821 10 0 ACAERN CCCCC(=O)[C@H](CO)NC(C)=O 238228410 572392314 /nfs/dbraw/zinc/39/23/14/572392314.db2.gz UAKJWMGDRZRXJZ-QMMMGPOBSA-N 0 0 187.239 0.243 10 0 ACAERN CCCOC(=O)C/C=C/CO 238228531 572392328 /nfs/dbraw/zinc/39/23/28/572392328.db2.gz GLJBMJHGVWPKOR-ONEGZZNKSA-N 0 0 158.197 0.878 10 0 ACAERN CC(CO)(CO)Cc1ccc(O)cc1 87185142 572392982 /nfs/dbraw/zinc/39/29/82/572392982.db2.gz SRLDYQLWSXCUIM-UHFFFAOYSA-N 0 0 196.246 0.926 10 0 ACAERN CCOCSC[C@H](N)C(=O)OC 83756165 572392422 /nfs/dbraw/zinc/39/24/22/572392422.db2.gz VDFDIOSXQUSXPY-LURJTMIESA-N 0 0 193.268 0.214 10 0 ACAERN O=[S@@]1CC[C@@H](O)C2(CCC2)C1 76600563 572392423 /nfs/dbraw/zinc/39/24/23/572392423.db2.gz VYBLHCSNUGLUEU-HQJQHLMTSA-N 0 0 174.265 0.670 10 0 ACAERN OCC(CO)Cc1ccc(O)cc1 87185137 572392449 /nfs/dbraw/zinc/39/24/49/572392449.db2.gz WRRHYZBAPLLJGY-UHFFFAOYSA-N 0 0 182.219 0.536 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH2+]C1COC1 87195566 572392473 /nfs/dbraw/zinc/39/24/73/572392473.db2.gz DVRKECWCHQBWDK-NTSWFWBYSA-N 0 0 173.212 0.084 10 0 ACAERN CCN(CC)C(=O)N(C)C(=O)NC 238227825 572392475 /nfs/dbraw/zinc/39/24/75/572392475.db2.gz BYPVTPAGXOJBNI-UHFFFAOYSA-N 0 0 187.243 0.719 10 0 ACAERN CCCCC(=O)[C@@H](O)CCO 238227085 572392568 /nfs/dbraw/zinc/39/25/68/572392568.db2.gz MRUYDKJPSFDJKA-QMMMGPOBSA-N 0 0 160.213 0.489 10 0 ACAERN CNC(=O)N(C)C[C@@H](C)COC 308008014 572392986 /nfs/dbraw/zinc/39/29/86/572392986.db2.gz JJCMQQHDXOYPNR-SSDOTTSWSA-N 0 0 174.244 0.540 10 0 ACAERN CCCCC(=O)[C@H](O)C(=O)OCC 238228553 572392612 /nfs/dbraw/zinc/39/26/12/572392612.db2.gz VSEZOQLVHLFRQR-QMMMGPOBSA-N 0 0 188.223 0.670 10 0 ACAERN CC(C)(C)OC(=O)CNC1COC1 87195250 572392616 /nfs/dbraw/zinc/39/26/16/572392616.db2.gz FIVPIITXPIKQDF-UHFFFAOYSA-N 0 0 187.239 0.317 10 0 ACAERN CC(=O)CCCN1CCCNC(=O)C1 83747926 572392621 /nfs/dbraw/zinc/39/26/21/572392621.db2.gz YWXUHEXKYFGLGQ-UHFFFAOYSA-N 0 0 198.266 0.178 10 0 ACAERN C[C@H]([NH2+]C1COC1)[C@H](C)C(=O)[O-] 87195568 572392630 /nfs/dbraw/zinc/39/26/30/572392630.db2.gz DVRKECWCHQBWDK-WDSKDSINSA-N 0 0 173.212 0.084 10 0 ACAERN CCN(CC)C(=O)NC(=O)OC 238228156 572392658 /nfs/dbraw/zinc/39/26/58/572392658.db2.gz VZBYUXCCHDPZOM-UHFFFAOYSA-N 0 0 174.200 0.804 10 0 ACAERN O=C(OCCO)C1=C[C@H]2CCC[C@@H]12 238708586 572392686 /nfs/dbraw/zinc/39/26/86/572392686.db2.gz HYVKIBLSBHGRJM-HTQZYQBOSA-N 0 0 182.219 0.878 10 0 ACAERN Cn1ccc(-c2cnc(N)nn2)c1 76600768 572392691 /nfs/dbraw/zinc/39/26/91/572392691.db2.gz KELIZSILFCYURL-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(C)n1ccc(CNC2COC2)n1 87195418 572392713 /nfs/dbraw/zinc/39/27/13/572392713.db2.gz DZHAFAVBXAQBPK-UHFFFAOYSA-N 0 0 195.266 0.952 10 0 ACAERN CCCC(=O)CS(C)(=O)=O 52788593 572392743 /nfs/dbraw/zinc/39/27/43/572392743.db2.gz FAAYDBFDHHZCJG-UHFFFAOYSA-N 0 0 164.226 0.400 10 0 ACAERN CC[C@H](O)[C@@H]1CC[C@H](CCO)O1 308007636 572392764 /nfs/dbraw/zinc/39/27/64/572392764.db2.gz DVAAUZPXBFYSCQ-VGMNWLOBSA-N 0 0 174.240 0.687 10 0 ACAERN CCCCC(=O)[C@H](O)CCO 238228580 572392766 /nfs/dbraw/zinc/39/27/66/572392766.db2.gz MRUYDKJPSFDJKA-MRVPVSSYSA-N 0 0 160.213 0.489 10 0 ACAERN CC(C)(C[NH2+]C1COC1)C(=O)[O-] 87195490 572392792 /nfs/dbraw/zinc/39/27/92/572392792.db2.gz JWZRBILSSJNLAG-UHFFFAOYSA-N 0 0 173.212 0.086 10 0 ACAERN CCn1cc([C@@H](C)NC2COC2)cn1 87195088 572392859 /nfs/dbraw/zinc/39/28/59/572392859.db2.gz FAGWUXKUSWEZDN-MRVPVSSYSA-N 0 0 195.266 0.952 10 0 ACAERN CC(C)[C@H](CCC(N)=O)CC(N)=O 238227918 572392866 /nfs/dbraw/zinc/39/28/66/572392866.db2.gz ZDRAZNHZCSXQRI-SSDOTTSWSA-N 0 0 186.255 0.400 10 0 ACAERN O[C@H](CNC1COC1)c1ccco1 87195323 572392867 /nfs/dbraw/zinc/39/28/67/572392867.db2.gz NAQCFIJCUDXYGQ-MRVPVSSYSA-N 0 0 183.207 0.301 10 0 ACAERN CCCN(C(N)=S)[C@H]1CCOC1 308008059 572392873 /nfs/dbraw/zinc/39/28/73/572392873.db2.gz DZGMIPRGLFNJJE-ZETCQYMHSA-N 0 0 188.296 0.731 10 0 ACAERN Cn1cc(N)cc1-c1nccnn1 76600764 572392918 /nfs/dbraw/zinc/39/29/18/572392918.db2.gz NHTIXPNJMPBHDO-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(C)C[C@@H](O)CS(C)(=O)=O 52788652 572393001 /nfs/dbraw/zinc/39/30/01/572393001.db2.gz BXIRVDJUKKVAEE-SSDOTTSWSA-N 0 0 180.269 0.438 10 0 ACAERN OCc1ccc(CNC2COC2)o1 87195076 572393014 /nfs/dbraw/zinc/39/30/14/572393014.db2.gz QXHFSYQBJWQDNW-UHFFFAOYSA-N 0 0 183.207 0.260 10 0 ACAERN CCCc1nc(N)c(C(N)=O)n1CC 238228089 572393072 /nfs/dbraw/zinc/39/30/72/572393072.db2.gz HGZVFOWZLNZSHC-UHFFFAOYSA-N 0 0 196.254 0.537 10 0 ACAERN O=Cc1cn(CCCCF)nn1 308007772 572393101 /nfs/dbraw/zinc/39/31/01/572393101.db2.gz DXKOSJVWBOPMTJ-UHFFFAOYSA-N 0 0 171.175 0.840 10 0 ACAERN CN(C(=O)CNCCF)C1CC1 308008088 572393109 /nfs/dbraw/zinc/39/31/09/572393109.db2.gz NSGUCZSAMOZPTI-UHFFFAOYSA-N 0 0 174.219 0.166 10 0 ACAERN CCCC(=O)C[C@H]1COC[C@@H]1O 308007372 572393140 /nfs/dbraw/zinc/39/31/40/572393140.db2.gz NGTPOFPUWKYTDF-CBAPKCEASA-N 0 0 172.224 0.753 10 0 ACAERN COC[C@@H]([NH2+]CCCF)C(=O)[O-] 308008085 572393191 /nfs/dbraw/zinc/39/31/91/572393191.db2.gz NRAQLEVZBUHGTH-ZCFIWIBFSA-N 0 0 179.191 0.035 10 0 ACAERN CON(C)C(=O)C(=O)C(F)(F)F 308007496 572394269 /nfs/dbraw/zinc/39/42/69/572394269.db2.gz IPXMFWUDBUSENB-UHFFFAOYSA-N 0 0 185.101 0.138 10 0 ACAERN c1cc2c(nn1)N1CCC[C@@H]1CN2 76601500 572394516 /nfs/dbraw/zinc/39/45/16/572394516.db2.gz FIFSJFVIPJHKAW-SSDOTTSWSA-N 0 0 176.223 0.871 10 0 ACAERN Cc1nccn1CC[NH2+]C1COC1 87195448 572393206 /nfs/dbraw/zinc/39/32/06/572393206.db2.gz UMLPONAVCSQFRX-UHFFFAOYSA-N 0 0 181.239 0.180 10 0 ACAERN COCCO[C@@H]1CC=CCOC1 308007647 572393214 /nfs/dbraw/zinc/39/32/14/572393214.db2.gz NISQPFTYRZFIRC-SECBINFHSA-N 0 0 172.224 0.995 10 0 ACAERN COC(=O)CCNCc1noc(C)n1 234540398 572393282 /nfs/dbraw/zinc/39/32/82/572393282.db2.gz MPEXETRKBNRXTQ-UHFFFAOYSA-N 0 0 199.210 0.031 10 0 ACAERN CC(C)C[C@H](C[NH3+])C(=O)[N-]C#N 87187017 572393493 /nfs/dbraw/zinc/39/34/93/572393493.db2.gz AZZXDHJRGPTMDU-SSDOTTSWSA-N 0 0 169.228 0.205 10 0 ACAERN CCCOC(=O)C[C@H](C)[C@H](O)CO 238228303 572393495 /nfs/dbraw/zinc/39/34/95/572393495.db2.gz QXUFXSZJLPNOKS-JGVFFNPUSA-N 0 0 190.239 0.319 10 0 ACAERN CC(C)n1cncc1CNC1COC1 87194737 572393619 /nfs/dbraw/zinc/39/36/19/572393619.db2.gz YVLPYYYXIYIOKN-UHFFFAOYSA-N 0 0 195.266 0.952 10 0 ACAERN CC[C@H](O)C[NH2+]Cc1cn[nH]c1 308007399 572394453 /nfs/dbraw/zinc/39/44/53/572394453.db2.gz IFTVFZCJIZXBLX-QMMMGPOBSA-N 0 0 169.228 0.270 10 0 ACAERN CCN(C)C(=O)/C=C\S(C)(=O)=O 308007785 572394534 /nfs/dbraw/zinc/39/45/34/572394534.db2.gz IQCMOCYOYWQCOS-WAYWQWQTSA-N 0 0 191.252 0.023 10 0 ACAERN CCCOC(=O)C[C@H](C)[C@@H](O)CO 238228288 572393706 /nfs/dbraw/zinc/39/37/06/572393706.db2.gz QXUFXSZJLPNOKS-YUMQZZPRSA-N 0 0 190.239 0.319 10 0 ACAERN COc1cccc(CNC2COC2)n1 87195233 572393733 /nfs/dbraw/zinc/39/37/33/572393733.db2.gz SRKMTSNXTXAWDF-UHFFFAOYSA-N 0 0 194.234 0.579 10 0 ACAERN CCO[C@@H](CC)C(=O)OCOC 308006839 572393796 /nfs/dbraw/zinc/39/37/96/572393796.db2.gz HREOHQSSYSOJMX-ZETCQYMHSA-N 0 0 176.212 0.949 10 0 ACAERN CC(C)C[C@@H](C[NH3+])C(=O)[N-]C#N 87187015 572393821 /nfs/dbraw/zinc/39/38/21/572393821.db2.gz AZZXDHJRGPTMDU-ZETCQYMHSA-N 0 0 169.228 0.205 10 0 ACAERN C/C=C(\NC=O)C(=O)OC(C)(C)C 308006975 572393824 /nfs/dbraw/zinc/39/38/24/572393824.db2.gz DQXNWZKTUZVLCH-ALCCZGGFSA-N 0 0 185.223 0.978 10 0 ACAERN O=C([O-])CCCCC[NH2+]C1COC1 87195515 572393828 /nfs/dbraw/zinc/39/38/28/572393828.db2.gz PLHUDWVJNUYUFC-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN CCN(CC)C(=O)N(CC)C(N)=O 238227851 572393890 /nfs/dbraw/zinc/39/38/90/572393890.db2.gz YKAPOZDXIVTTHG-UHFFFAOYSA-N 0 0 187.243 0.849 10 0 ACAERN CCn1cncc1CNC1COC1 87194905 572393905 /nfs/dbraw/zinc/39/39/05/572393905.db2.gz ZFIAOQXWARJLOT-UHFFFAOYSA-N 0 0 181.239 0.391 10 0 ACAERN COC(=O)CN[C@@H]1CCS[C@H]1C 234540444 572393914 /nfs/dbraw/zinc/39/39/14/572393914.db2.gz BTAQSPRSUHPCGS-NKWVEPMBSA-N 0 0 189.280 0.643 10 0 ACAERN CCCCOC(=O)CNC1COC1 87195362 572393915 /nfs/dbraw/zinc/39/39/15/572393915.db2.gz AAZOZLRZZTZMFN-UHFFFAOYSA-N 0 0 187.239 0.318 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]C1COC1 87194518 572393921 /nfs/dbraw/zinc/39/39/21/572393921.db2.gz JELGHMPPCPFCMO-LURJTMIESA-N 0 0 173.212 0.228 10 0 ACAERN COC[C@H]([NH2+]CCCF)C(=O)[O-] 308008084 572393965 /nfs/dbraw/zinc/39/39/65/572393965.db2.gz NRAQLEVZBUHGTH-LURJTMIESA-N 0 0 179.191 0.035 10 0 ACAERN NC(=S)NC/C=C\C[NH+]1CCCC1 308007059 572393998 /nfs/dbraw/zinc/39/39/98/572393998.db2.gz FQKKTFHVXFHADH-UPHRSURJSA-N 0 0 199.323 0.472 10 0 ACAERN c1ncn(C2CC2)c1CNC1COC1 87194809 572394007 /nfs/dbraw/zinc/39/40/07/572394007.db2.gz QUJWCSNVYCSNSQ-UHFFFAOYSA-N 0 0 193.250 0.706 10 0 ACAERN Cc1cc(C)n(C[C@H](C)O)c(=O)n1 44342000 572394028 /nfs/dbraw/zinc/39/40/28/572394028.db2.gz DZMRMDFPKRIKFX-QMMMGPOBSA-N 0 0 182.223 0.241 10 0 ACAERN CCCn1cncc1CNC1COC1 87194810 572394050 /nfs/dbraw/zinc/39/40/50/572394050.db2.gz GNWYYSPUSDCATF-UHFFFAOYSA-N 0 0 195.266 0.782 10 0 ACAERN C[C@@H](C[NH2+]CC1(C)COC1)C(=O)[O-] 87197569 572394057 /nfs/dbraw/zinc/39/40/57/572394057.db2.gz IWEFLGMXTRETCB-ZETCQYMHSA-N 0 0 187.239 0.333 10 0 ACAERN C[C@H](O)CN1CCCCCC1=O 44341985 572394067 /nfs/dbraw/zinc/39/40/67/572394067.db2.gz SYBUPQFQXLBGPQ-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN CS(=O)(=O)C[C@@H](O)C1CCCC1 52788650 572394075 /nfs/dbraw/zinc/39/40/75/572394075.db2.gz PWVUIAZZQJTSCF-MRVPVSSYSA-N 0 0 192.280 0.582 10 0 ACAERN CC[C@H](O)[C@@H]1CC[C@@H](CCO)O1 308007632 572394082 /nfs/dbraw/zinc/39/40/82/572394082.db2.gz DVAAUZPXBFYSCQ-CIUDSAMLSA-N 0 0 174.240 0.687 10 0 ACAERN CCOC(=O)[C@H](CC)NC1COC1 87195177 572394111 /nfs/dbraw/zinc/39/41/11/572394111.db2.gz QOOZBMRMKKAIFA-QMMMGPOBSA-N 0 0 187.239 0.317 10 0 ACAERN c1cn(CCC[NH2+]C2COC2)cn1 87195408 572394117 /nfs/dbraw/zinc/39/41/17/572394117.db2.gz HTWAICAABNDFJP-UHFFFAOYSA-N 0 0 181.239 0.262 10 0 ACAERN CC[C@H](O)[C@H]1CC[C@@H](CCO)O1 308007638 572394180 /nfs/dbraw/zinc/39/41/80/572394180.db2.gz DVAAUZPXBFYSCQ-XHNCKOQMSA-N 0 0 174.240 0.687 10 0 ACAERN Cn1ccc2[nH]c(=O)c(C=O)cc21 76601203 572394493 /nfs/dbraw/zinc/39/44/93/572394493.db2.gz SQGWGSMQAIEPKZ-UHFFFAOYSA-N 0 0 176.175 0.679 10 0 ACAERN C/C=C/CN[C@@H](C)C(=O)OC 234538708 572394315 /nfs/dbraw/zinc/39/43/15/572394315.db2.gz INGDRQLGQCOMDT-KPJROHGDSA-N 0 0 157.213 0.714 10 0 ACAERN COCC(=O)O[C@H]1C[C@@H](OC)C1 308006900 572394317 /nfs/dbraw/zinc/39/43/17/572394317.db2.gz HXPZPOLITKNNTP-KNVOCYPGSA-N 0 0 174.196 0.353 10 0 ACAERN COC(=O)[C@@H](C)NCc1noc(C)n1 234538732 572394421 /nfs/dbraw/zinc/39/44/21/572394421.db2.gz QXNOYYMEFYRNCD-RXMQYKEDSA-N 0 0 199.210 0.029 10 0 ACAERN CNCc1nnc(N[C@H]2C[C@@H]2C)o1 234434424 572394550 /nfs/dbraw/zinc/39/45/50/572394550.db2.gz ARPBEFLFEACKIX-WDSKDSINSA-N 0 0 182.227 0.609 10 0 ACAERN Cn1cc(C=O)cc1-n1cnnc1 76601266 572394553 /nfs/dbraw/zinc/39/45/53/572394553.db2.gz IYSTTYJRSLPDDX-UHFFFAOYSA-N 0 0 176.179 0.418 10 0 ACAERN Cc1cc(N)c[nH+]c1N(C)CC(=O)[O-] 52813538 572394589 /nfs/dbraw/zinc/39/45/89/572394589.db2.gz SHYRSGGEBXLGOC-UHFFFAOYSA-N 0 0 195.222 0.493 10 0 ACAERN COC(=O)[C@@H](C)NCc1nnc(C)o1 234538634 572395164 /nfs/dbraw/zinc/39/51/64/572395164.db2.gz WQWHZAQXIJUBDP-RXMQYKEDSA-N 0 0 199.210 0.029 10 0 ACAERN Cn1ccc2[nH]c(=O)c(C[NH3+])cc21 76602088 572394882 /nfs/dbraw/zinc/39/48/82/572394882.db2.gz XNDCZCLDDBEXHK-UHFFFAOYSA-N 0 0 177.207 0.325 10 0 ACAERN Cc1n[nH]cc1-n1cncc1C[NH3+] 76602092 572395181 /nfs/dbraw/zinc/39/51/81/572395181.db2.gz JZZVGDSGXCBJGR-UHFFFAOYSA-N 0 0 177.211 0.363 10 0 ACAERN CCCNC(=O)C(=O)c1ccco1 238229687 572395074 /nfs/dbraw/zinc/39/50/74/572395074.db2.gz JCJOAFVLRTWQRC-UHFFFAOYSA-N 0 0 181.191 0.989 10 0 ACAERN COC(=O)[C@H](C)NC/C=C/Cl 234538738 572395083 /nfs/dbraw/zinc/39/50/83/572395083.db2.gz DXOOAECPALBTEY-YUDCMIJISA-N 0 0 177.631 0.890 10 0 ACAERN COC(=O)[C@]1(F)CCC(=O)CC1=O 206815269 572395113 /nfs/dbraw/zinc/39/51/13/572395113.db2.gz WEOADAXMZWJANL-QMMMGPOBSA-N 0 0 188.154 0.190 10 0 ACAERN COc1cccnc1[C@@H](O)[C@H](C)O 235020556 572395127 /nfs/dbraw/zinc/39/51/27/572395127.db2.gz IGULOWIEKWOCHL-RCOVLWMOSA-N 0 0 183.207 0.504 10 0 ACAERN O=C1C[C@@H](CO)CN1CCCF 308009340 572395135 /nfs/dbraw/zinc/39/51/35/572395135.db2.gz OGBQZBFRSDUQMT-SSDOTTSWSA-N 0 0 175.203 0.187 10 0 ACAERN C[C@@H]1CCC[C@]1(O)Cc1nncn1C 689725864 572395201 /nfs/dbraw/zinc/39/52/01/572395201.db2.gz XTLLUSCUJGCAKY-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN [NH3+][C@@H]1[C@@H](C(=O)[O-])[C@H]1c1ccccc1 76601958 572395341 /nfs/dbraw/zinc/39/53/41/572395341.db2.gz FLSJPFHUYYYJLG-VGMNWLOBSA-N 0 0 177.203 0.812 10 0 ACAERN CON(C)CCc1nccn1C 308008717 572395515 /nfs/dbraw/zinc/39/55/15/572395515.db2.gz KBDPITLZCCSEKU-UHFFFAOYSA-N 0 0 169.228 0.456 10 0 ACAERN [NH3+][C@H]1[C@H](c2ccccc2)[C@H]1C(=O)[O-] 76601956 572395588 /nfs/dbraw/zinc/39/55/88/572395588.db2.gz FLSJPFHUYYYJLG-HLTSFMKQSA-N 0 0 177.203 0.812 10 0 ACAERN CCCNC(=O)C(=S)NCCC 238229734 572395807 /nfs/dbraw/zinc/39/58/07/572395807.db2.gz VXQFFWURFCBSCN-UHFFFAOYSA-N 0 0 188.296 0.840 10 0 ACAERN CCC[C@H](CNC(C)=O)OC(C)=O 238229303 572395814 /nfs/dbraw/zinc/39/58/14/572395814.db2.gz MECYCGVTQBYDPD-SECBINFHSA-N 0 0 187.239 0.854 10 0 ACAERN CC(C)SCCN1C[C@@H](O)CO1 308008821 572395883 /nfs/dbraw/zinc/39/58/83/572395883.db2.gz OCLGAIQRVJULER-MRVPVSSYSA-N 0 0 191.296 0.736 10 0 ACAERN CC[C@H]1CCS(=O)(=O)CC1=O 76601509 572395885 /nfs/dbraw/zinc/39/58/85/572395885.db2.gz MYUYLURJXJRVTR-LURJTMIESA-N 0 0 176.237 0.400 10 0 ACAERN CNCc1nnc(N[C@H]2C[C@H]2C)o1 234434490 572395916 /nfs/dbraw/zinc/39/59/16/572395916.db2.gz ARPBEFLFEACKIX-RITPCOANSA-N 0 0 182.227 0.609 10 0 ACAERN O=C1C[C@H](CO)CN1CCCF 308009344 572396048 /nfs/dbraw/zinc/39/60/48/572396048.db2.gz OGBQZBFRSDUQMT-ZETCQYMHSA-N 0 0 175.203 0.187 10 0 ACAERN COC[C@H](N)C(=O)c1ccc[nH]1 308009544 572396068 /nfs/dbraw/zinc/39/60/68/572396068.db2.gz ONYLBZDOCKTOLP-LURJTMIESA-N 0 0 168.196 0.171 10 0 ACAERN Cn1cc(C=O)c2c(=O)[nH]cnc21 76601799 572396117 /nfs/dbraw/zinc/39/61/17/572396117.db2.gz IMXGXCIDYBEKND-UHFFFAOYSA-N 0 0 177.163 0.074 10 0 ACAERN Cn1c(C=O)ccc1-n1cnnc1 76601268 572396097 /nfs/dbraw/zinc/39/60/97/572396097.db2.gz OYLKQONKSBGKGN-UHFFFAOYSA-N 0 0 176.179 0.418 10 0 ACAERN O=Cc1ccc2c(c1)NC(=O)CN2 76601248 572396284 /nfs/dbraw/zinc/39/62/84/572396284.db2.gz YIXVVSBBTWVNEB-UHFFFAOYSA-N 0 0 176.175 0.863 10 0 ACAERN CC[C@@H](F)CN(C)[C@@H](C)C(N)=O 308009652 572396361 /nfs/dbraw/zinc/39/63/61/572396361.db2.gz LHLKHBWDHRKLDF-NKWVEPMBSA-N 0 0 176.235 0.540 10 0 ACAERN CC[C@@H]1CCS(=O)(=O)CC1=O 76601506 572396367 /nfs/dbraw/zinc/39/63/67/572396367.db2.gz MYUYLURJXJRVTR-ZCFIWIBFSA-N 0 0 176.237 0.400 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]CCCC1(F)F 76602991 572396376 /nfs/dbraw/zinc/39/63/76/572396376.db2.gz FHXCZIGSUVGYHH-YFKPBYRVSA-N 0 0 179.166 0.706 10 0 ACAERN C[C@H]1CCC[C@]1(O)Cc1nncn1C 689725871 572396414 /nfs/dbraw/zinc/39/64/14/572396414.db2.gz XTLLUSCUJGCAKY-WPRPVWTQSA-N 0 0 195.266 0.909 10 0 ACAERN [NH3+]Cc1cncn1Cc1ccco1 76602014 572396445 /nfs/dbraw/zinc/39/64/45/572396445.db2.gz OMNJGWDNDWFNLX-UHFFFAOYSA-N 0 0 177.207 0.983 10 0 ACAERN CCCCOCNC(=O)NCO 238229082 572396458 /nfs/dbraw/zinc/39/64/58/572396458.db2.gz FKPOQMFCOFTKQO-UHFFFAOYSA-N 0 0 176.216 0.010 10 0 ACAERN COC(=O)CN[C@@H]1CCS[C@@H]1C 234540413 572396504 /nfs/dbraw/zinc/39/65/04/572396504.db2.gz BTAQSPRSUHPCGS-RNFRBKRXSA-N 0 0 189.280 0.643 10 0 ACAERN CCCC(=O)COC[C@@H](C)O 238228759 572396565 /nfs/dbraw/zinc/39/65/65/572396565.db2.gz HSRSTDVZQYOFKV-SSDOTTSWSA-N 0 0 160.213 0.753 10 0 ACAERN CCCCC(=O)[C@@H](CO)NC(C)=O 238226858 572396595 /nfs/dbraw/zinc/39/65/95/572396595.db2.gz 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/nfs/dbraw/zinc/39/70/83/572397083.db2.gz KZGNOHCMVWPSMK-QMMMGPOBSA-N 0 0 173.256 0.873 10 0 ACAERN Cc1cc2c(cc1N)NCC(=O)N2 76602008 572397107 /nfs/dbraw/zinc/39/71/07/572397107.db2.gz HLTFPFMXTCQTOJ-UHFFFAOYSA-N 0 0 177.207 0.941 10 0 ACAERN CCC[C@H]1C[C@@]1(NC=O)C(=O)OCC 238229171 572397142 /nfs/dbraw/zinc/39/71/42/572397142.db2.gz PIYLNRKEVTZECN-WPRPVWTQSA-N 0 0 199.250 0.854 10 0 ACAERN O=[S@@]1CCC[C@H](CCO)CC1 76601749 572397187 /nfs/dbraw/zinc/39/71/87/572397187.db2.gz HUCMKSQXDAJPBF-KCJUWKMLSA-N 0 0 176.281 0.918 10 0 ACAERN COC1CC(NN2CCOCC2)C1 234707723 572397202 /nfs/dbraw/zinc/39/72/02/572397202.db2.gz ROCQKSNAAMVVBN-UHFFFAOYSA-N 0 0 186.255 0.001 10 0 ACAERN CCCC[C@H]([NH2+]C)[C@@H](N)C(=O)[O-] 238229103 572397356 /nfs/dbraw/zinc/39/73/56/572397356.db2.gz FSVQGIKVXCVRMI-NKWVEPMBSA-N 0 0 174.244 0.177 10 0 ACAERN Nc1cc(C(=O)[O-])c2[nH+]ccn2c1 76601820 572397404 /nfs/dbraw/zinc/39/74/04/572397404.db2.gz VDMQJCBMYOCJIK-UHFFFAOYSA-N 0 0 177.163 0.615 10 0 ACAERN 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52816060 572400345 /nfs/dbraw/zinc/40/03/45/572400345.db2.gz HJYOYWGGEYDSIW-UHFFFAOYSA-N 0 0 175.195 0.954 10 0 ACAERN O=C1CNCC[C@H]1Cc1cn[nH]c1 76603231 572400390 /nfs/dbraw/zinc/40/03/90/572400390.db2.gz ZOXKVHDLWCCRRP-QMMMGPOBSA-N 0 0 179.223 0.131 10 0 ACAERN c1cnnc(NC[C@@H]2COCCO2)c1 52830957 572400437 /nfs/dbraw/zinc/40/04/37/572400437.db2.gz VJVGXGYOXFJSKN-MRVPVSSYSA-N 0 0 195.222 0.304 10 0 ACAERN CCCC[C@H](O)C(=O)CCO 238231911 572400460 /nfs/dbraw/zinc/40/04/60/572400460.db2.gz HWTATQHHWMFWLV-ZETCQYMHSA-N 0 0 160.213 0.489 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]CCCF 308013476 572400480 /nfs/dbraw/zinc/40/04/80/572400480.db2.gz QFVWXLKJPAXCKZ-ALCCZGGFSA-N 0 0 175.203 0.967 10 0 ACAERN CN1CC(=O)[C@H](Cc2ccco2)C1 76603203 572400533 /nfs/dbraw/zinc/40/05/33/572400533.db2.gz WDQGQEXTABBYKB-MRVPVSSYSA-N 0 0 179.219 0.953 10 0 ACAERN Cc1cnnc2c1NC(=O)[C@@H](C)N2 76602544 572400586 /nfs/dbraw/zinc/40/05/86/572400586.db2.gz ORQZCGDGIXYQSB-RXMQYKEDSA-N 0 0 178.195 0.538 10 0 ACAERN 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JDGUHFSIZLSKIS-SCSAIBSYSA-N 0 0 179.166 0.704 10 0 ACAERN COCCCNC#N 52832307 572400694 /nfs/dbraw/zinc/40/06/94/572400694.db2.gz AITCGEBBTIFDLE-UHFFFAOYSA-N 0 0 114.148 0.094 10 0 ACAERN CCCS(=O)(=O)[C@@H](CC)C(N)=O 238231868 572400718 /nfs/dbraw/zinc/40/07/18/572400718.db2.gz RTFMDGDSZUAZJG-LURJTMIESA-N 0 0 193.268 0.075 10 0 ACAERN OC[C@H](O)C[C@@H](O)c1ccccc1 238709134 572400800 /nfs/dbraw/zinc/40/08/00/572400800.db2.gz DHURKUJTEAIZJM-NXEZZACHSA-N 0 0 182.219 0.463 10 0 ACAERN COC[C@@H](C)[C@@H](O)CCCCO 308014896 572400810 /nfs/dbraw/zinc/40/08/10/572400810.db2.gz HAPXMMIHVHZWPO-BDAKNGLRSA-N 0 0 176.256 0.792 10 0 ACAERN COC[C@H](C)[C@H](O)CCCCO 308014901 572400926 /nfs/dbraw/zinc/40/09/26/572400926.db2.gz HAPXMMIHVHZWPO-DTWKUNHWSA-N 0 0 176.256 0.792 10 0 ACAERN CN1CC(=O)[C@@H](Cc2ccco2)C1 76603200 572400929 /nfs/dbraw/zinc/40/09/29/572400929.db2.gz WDQGQEXTABBYKB-QMMMGPOBSA-N 0 0 179.219 0.953 10 0 ACAERN C=C/C=C(/C)[C@H](O)C(C)(C)C(N)=O 308014170 572400934 /nfs/dbraw/zinc/40/09/34/572400934.db2.gz JKTQFWWHCJLIPG-UAPHAKCISA-N 0 0 183.251 0.991 10 0 ACAERN Nc1nc2c(C(=O)[O-])nccc2[nH]1 76602432 572400935 /nfs/dbraw/zinc/40/09/35/572400935.db2.gz AIUYITMRMMBATA-UHFFFAOYSA-N 0 0 178.151 0.238 10 0 ACAERN C=CS(=O)(=O)c1cccnn1 52831485 572401052 /nfs/dbraw/zinc/40/10/52/572401052.db2.gz XIUBYYWRAHQSJB-UHFFFAOYSA-N 0 0 170.193 0.394 10 0 ACAERN CCCNC(=O)CN(C)COC 308014738 572401063 /nfs/dbraw/zinc/40/10/63/572401063.db2.gz GYHMCXCMJHWACV-UHFFFAOYSA-N 0 0 174.244 0.048 10 0 ACAERN CCC[C@H]1C[C@H](COC)NC1=O 238230050 572401481 /nfs/dbraw/zinc/40/14/81/572401481.db2.gz DTURARGOBNTBSD-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CCOC(=O)COC[C@H](C)CO 308013878 572401135 /nfs/dbraw/zinc/40/11/35/572401135.db2.gz QJALOOPDZULQAM-SSDOTTSWSA-N 0 0 176.212 0.195 10 0 ACAERN N#CNC[C@@H](O)c1ccccc1 52832362 572401170 /nfs/dbraw/zinc/40/11/70/572401170.db2.gz XZSVXWVPDMGZHN-SECBINFHSA-N 0 0 162.192 0.791 10 0 ACAERN Cn1ccc(-c2nonc2C[NH3+])c1 76602532 572401221 /nfs/dbraw/zinc/40/12/21/572401221.db2.gz XAYLEPYBOCEWJI-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN CCCCONC(=O)CC[C@H](C)O 238231722 572401484 /nfs/dbraw/zinc/40/14/84/572401484.db2.gz PRYAHDPEVJXTLH-QMMMGPOBSA-N 0 0 189.255 0.995 10 0 ACAERN O=C1CNCC[C@@H]1Cc1cn[nH]c1 76603235 572401230 /nfs/dbraw/zinc/40/12/30/572401230.db2.gz ZOXKVHDLWCCRRP-MRVPVSSYSA-N 0 0 179.223 0.131 10 0 ACAERN CC(C)C/C(=C\[C@H](O)C[NH3+])C(=O)[O-] 308014223 572401297 /nfs/dbraw/zinc/40/12/97/572401297.db2.gz JMGURARJEJAHGU-IPWDFOCMSA-N 0 0 187.239 0.363 10 0 ACAERN CC[C@H]1CCS(=O)(=O)C[C@H]1[NH3+] 76602409 572401311 /nfs/dbraw/zinc/40/13/11/572401311.db2.gz YRLZSTFZTPATFT-NKWVEPMBSA-N 0 0 177.269 0.158 10 0 ACAERN COC(=O)[C@H](NC#N)C(C)C 52832352 572401313 /nfs/dbraw/zinc/40/13/13/572401313.db2.gz SRVCRRYHXPYQGD-ZCFIWIBFSA-N 0 0 156.185 0.255 10 0 ACAERN COC[C@@H](C)[C@H](O)CCCCO 308014910 572401317 /nfs/dbraw/zinc/40/13/17/572401317.db2.gz HAPXMMIHVHZWPO-RKDXNWHRSA-N 0 0 176.256 0.792 10 0 ACAERN OC[C@@H]1CCCCN1c1cccnn1 52831729 572401342 /nfs/dbraw/zinc/40/13/42/572401342.db2.gz AZBSIENNOQCOKF-VIFPVBQESA-N 0 0 193.250 0.828 10 0 ACAERN CCC(=O)[C@H](C)C(=O)OCCO 238230155 572401348 /nfs/dbraw/zinc/40/13/48/572401348.db2.gz FEUCCYXKPZVODT-LURJTMIESA-N 0 0 174.196 0.137 10 0 ACAERN CCc1nc2c(n1C)CNCC2=O 76603324 572401361 /nfs/dbraw/zinc/40/13/61/572401361.db2.gz IGXINOLFEKAXGX-UHFFFAOYSA-N 0 0 179.223 0.268 10 0 ACAERN CC[C@H]1CCS(=O)(=O)C[C@@H]1[NH3+] 76602405 572401492 /nfs/dbraw/zinc/40/14/92/572401492.db2.gz YRLZSTFZTPATFT-BQBZGAKWSA-N 0 0 177.269 0.158 10 0 ACAERN CCCCC(C)(C(N)=O)C(N)=O 238230265 572401515 /nfs/dbraw/zinc/40/15/15/572401515.db2.gz FLSDJCYETSIZNQ-UHFFFAOYSA-N 0 0 172.228 0.154 10 0 ACAERN COc1nc2c(cc1N)CC(=O)N2 76603051 572401603 /nfs/dbraw/zinc/40/16/03/572401603.db2.gz FSFVEMMTHIOJIT-UHFFFAOYSA-N 0 0 179.179 0.167 10 0 ACAERN COc1[nH]c(C)nc2cc(=O)[nH]c1-2 76603048 572401635 /nfs/dbraw/zinc/40/16/35/572401635.db2.gz VJAXRZGRSZXUSG-UHFFFAOYSA-N 0 0 179.179 0.288 10 0 ACAERN CC(=O)c1cc2nnn(C)c2n1C 76602577 572401742 /nfs/dbraw/zinc/40/17/42/572401742.db2.gz YZWPVLKPDRCTKA-UHFFFAOYSA-N 0 0 178.195 0.509 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CCCF 308013479 572401819 /nfs/dbraw/zinc/40/18/19/572401819.db2.gz QFVWXLKJPAXCKZ-FNORWQNLSA-N 0 0 175.203 0.967 10 0 ACAERN CN1CCCCn2nc(C=O)cc21 76603338 572401834 /nfs/dbraw/zinc/40/18/34/572401834.db2.gz NHWYEIDASDFBLK-UHFFFAOYSA-N 0 0 179.223 0.926 10 0 ACAERN COC[C@@H]1CCCN(C#N)C1 234711830 572402023 /nfs/dbraw/zinc/40/20/23/572402023.db2.gz JRWAFASWXSBKBR-MRVPVSSYSA-N 0 0 154.213 0.826 10 0 ACAERN CCCOC(=O)[C@H]1CC=CCN1 238231883 572401905 /nfs/dbraw/zinc/40/19/05/572401905.db2.gz GDXFZTRYFRTCDO-MRVPVSSYSA-N 0 0 169.224 0.858 10 0 ACAERN CCCCONC(=O)C[C@H](C)O 238231753 572401950 /nfs/dbraw/zinc/40/19/50/572401950.db2.gz UUMAKONYAKJROS-ZETCQYMHSA-N 0 0 175.228 0.605 10 0 ACAERN CCO[C@@H](C)CNC(=O)CSC 308015074 572402052 /nfs/dbraw/zinc/40/20/52/572402052.db2.gz PBOAEEIOBSCQDU-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN C[C@@H](C(=O)OC1CC1)S(C)(=O)=O 308014806 572402080 /nfs/dbraw/zinc/40/20/80/572402080.db2.gz GZZIVBYZLQHSIR-YFKPBYRVSA-N 0 0 192.236 0.125 10 0 ACAERN CSC[C@@H](NN)c1cn(C)cn1 308012935 572402149 /nfs/dbraw/zinc/40/21/49/572402149.db2.gz PYESOAGTSQLPHB-SSDOTTSWSA-N 0 0 186.284 0.288 10 0 ACAERN C[C@@H]1Cc2c(ccn2C)C(=O)CN1 76602766 572402658 /nfs/dbraw/zinc/40/26/58/572402658.db2.gz KZTLHCUXZBVPJS-SSDOTTSWSA-N 0 0 178.235 0.742 10 0 ACAERN CC[C@@H](O)CCCC[C@H](O)CO 308013792 572402334 /nfs/dbraw/zinc/40/23/34/572402334.db2.gz GVBBHLUIKDNQDJ-BDAKNGLRSA-N 0 0 176.256 0.671 10 0 ACAERN Nc1nc(COCC(F)(F)F)no1 236346798 572402424 /nfs/dbraw/zinc/40/24/24/572402424.db2.gz FIVFHXULYZCFDP-UHFFFAOYSA-N 0 0 197.116 0.731 10 0 ACAERN Cc1nc(C2CCOCC2)c(N)n1N 52838613 572402534 /nfs/dbraw/zinc/40/25/34/572402534.db2.gz LTTOQXCFPYFDSO-UHFFFAOYSA-N 0 0 196.254 0.382 10 0 ACAERN C[C@H]1Cc2c(ccn2C)C(=O)CN1 76602771 572402538 /nfs/dbraw/zinc/40/25/38/572402538.db2.gz 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/nfs/dbraw/zinc/40/30/29/572403029.db2.gz HSRHQQBVLZIUBH-UHFFFAOYSA-N 0 0 178.235 0.826 10 0 ACAERN CCCc1ncc(CC(N)=O)c(N)n1 238230450 572403045 /nfs/dbraw/zinc/40/30/45/572403045.db2.gz QQZPCFCHKMZAEN-UHFFFAOYSA-N 0 0 194.238 0.039 10 0 ACAERN OCCOC1(OCCO)CCCC1 238709203 572403048 /nfs/dbraw/zinc/40/30/48/572403048.db2.gz XPTOBWOGYGKAAR-UHFFFAOYSA-N 0 0 190.239 0.275 10 0 ACAERN CC(C)C[C@@H]([NH3+])[C@@H](O)[C@H](C)C(=O)[O-] 308015345 572403063 /nfs/dbraw/zinc/40/30/63/572403063.db2.gz KJSOOHPCAWNKHV-RNJXMRFFSA-N 0 0 189.255 0.441 10 0 ACAERN C[C@@H]1Cc2ccn(C)c2C(=O)CN1 76602773 572403086 /nfs/dbraw/zinc/40/30/86/572403086.db2.gz VYQLCJOUHDFVIK-SSDOTTSWSA-N 0 0 178.235 0.742 10 0 ACAERN C=CNC(=O)CCC(=O)NCCC 238230489 572403094 /nfs/dbraw/zinc/40/30/94/572403094.db2.gz KWGHAZRAJNZTLZ-UHFFFAOYSA-N 0 0 184.239 0.553 10 0 ACAERN Cc1c2c(n(C)c1C)CNCC2=O 76602804 572403148 /nfs/dbraw/zinc/40/31/48/572403148.db2.gz QSOKLKADPOXUTG-UHFFFAOYSA-N 0 0 178.235 0.928 10 0 ACAERN CCC[C@@](C)(O)C(=O)CCCO 238230502 572403175 /nfs/dbraw/zinc/40/31/75/572403175.db2.gz LIXHYVYGRJYSEK-SECBINFHSA-N 0 0 174.240 0.879 10 0 ACAERN CCC[C@@](C)(O)C(=O)C[C@H](C)O 238230583 572403192 /nfs/dbraw/zinc/40/31/92/572403192.db2.gz RFAKXISMBHZKMZ-IONNQARKSA-N 0 0 174.240 0.878 10 0 ACAERN COCCN[C@H](C)c1ncon1 308015374 572403195 /nfs/dbraw/zinc/40/31/95/572403195.db2.gz PMLNEEPCOCRKDD-ZCFIWIBFSA-N 0 0 171.200 0.367 10 0 ACAERN C[C@H]1Cc2ccn(C)c2C(=O)CN1 76602776 572403231 /nfs/dbraw/zinc/40/32/31/572403231.db2.gz VYQLCJOUHDFVIK-ZETCQYMHSA-N 0 0 178.235 0.742 10 0 ACAERN C[C@@H]1Cc2cn(C)cc2C(=O)CN1 76602809 572403253 /nfs/dbraw/zinc/40/32/53/572403253.db2.gz QJIZOJRQKBAVKH-SSDOTTSWSA-N 0 0 178.235 0.742 10 0 ACAERN CCOC[C@H](O)[C@@]1(C)CCCO1 87227237 572403293 /nfs/dbraw/zinc/40/32/93/572403293.db2.gz KSFYZWXHMIBRNU-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN C=COC(=O)[C@H]1[C@@H](C(N)=O)C1(C)C 238230673 572403304 /nfs/dbraw/zinc/40/33/04/572403304.db2.gz XYOFMVXOATXNGG-NTSWFWBYSA-N 0 0 183.207 0.431 10 0 ACAERN CCCOC(=O)[C@@H](C)n1cncn1 87222811 572403422 /nfs/dbraw/zinc/40/34/22/572403422.db2.gz YYYREFYLCFOMGE-SSDOTTSWSA-N 0 0 183.211 0.792 10 0 ACAERN COCCC(=O)c1ncnn1C 308015693 572403600 /nfs/dbraw/zinc/40/36/00/572403600.db2.gz RJIXBLOMGHWAFV-UHFFFAOYSA-N 0 0 169.184 0.034 10 0 ACAERN CCCOC(=O)CCn1cncn1 87222817 572406537 /nfs/dbraw/zinc/40/65/37/572406537.db2.gz KKMVAFAZFUCLOM-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]2C(=O)CCC[N@H+]12 76607803 572403821 /nfs/dbraw/zinc/40/38/21/572403821.db2.gz DTQPHEXVYSQWGH-BQBZGAKWSA-N 0 0 183.207 0.267 10 0 ACAERN CC(C)OC(=O)[C@@H](C)n1cncn1 87222933 572403938 /nfs/dbraw/zinc/40/39/38/572403938.db2.gz WFZVELIXVZDABO-SSDOTTSWSA-N 0 0 183.211 0.791 10 0 ACAERN COC(=O)/C=C\CS[C@@H](C)CO 308016186 572404007 /nfs/dbraw/zinc/40/40/07/572404007.db2.gz RTNQPYKKLYIPGK-AVALRIAPSA-N 0 0 190.264 0.830 10 0 ACAERN COC(=O)[C@H](C)NCc1noc(C)n1 234541432 572404093 /nfs/dbraw/zinc/40/40/93/572404093.db2.gz QXNOYYMEFYRNCD-YFKPBYRVSA-N 0 0 199.210 0.029 10 0 ACAERN COC(=O)/C=C/CS[C@@H](C)CO 308016199 572404110 /nfs/dbraw/zinc/40/41/10/572404110.db2.gz RTNQPYKKLYIPGK-SDLBARTOSA-N 0 0 190.264 0.830 10 0 ACAERN COCc1nc2c([nH]1)COCC2=O 76606427 572404221 /nfs/dbraw/zinc/40/42/21/572404221.db2.gz HOVQLUINKIHCAA-UHFFFAOYSA-N 0 0 182.179 0.269 10 0 ACAERN OC[C@H](O)C[C@H](O)c1ccccc1 238709403 572404230 /nfs/dbraw/zinc/40/42/30/572404230.db2.gz DHURKUJTEAIZJM-ZJUUUORDSA-N 0 0 182.219 0.463 10 0 ACAERN CCCOC(=O)c1noc(C)n1 87222823 572404323 /nfs/dbraw/zinc/40/43/23/572404323.db2.gz NJLGTTMWHKSDIN-UHFFFAOYSA-N 0 0 170.168 0.945 10 0 ACAERN C[C@@H]1C[C@]2(CCCC[C@@H]2O)C(=O)N1 76608011 572408557 /nfs/dbraw/zinc/40/85/57/572408557.db2.gz PIYOCJANRDCTMW-WEDXCCLWSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@]1(C[NH2+]CCC(=O)[O-])CCCO1 87252604 572408710 /nfs/dbraw/zinc/40/87/10/572408710.db2.gz LEGXDUVTXXRINU-SECBINFHSA-N 0 0 187.239 0.620 10 0 ACAERN CC1(C)C[C@H]1C(=O)OCC(N)=O 308015800 572404630 /nfs/dbraw/zinc/40/46/30/572404630.db2.gz HGGVBYCZAPWITK-YFKPBYRVSA-N 0 0 171.196 0.061 10 0 ACAERN CC[C@H](C)[C@@H](C)[N@H+](C)CC(N)=O 308015647 572404677 /nfs/dbraw/zinc/40/46/77/572404677.db2.gz HBOPYBXQXFMGST-JGVFFNPUSA-N 0 0 172.272 0.838 10 0 ACAERN CC(C)(C)OC(=O)Cn1cnnn1 87222838 572404709 /nfs/dbraw/zinc/40/47/09/572404709.db2.gz KJNKSUPXBLMAGY-UHFFFAOYSA-N 0 0 184.199 0.015 10 0 ACAERN COc1ccc(CCNN)cn1 308015780 572404788 /nfs/dbraw/zinc/40/47/88/572404788.db2.gz HEFQGBBQHCAOTO-UHFFFAOYSA-N 0 0 167.212 0.096 10 0 ACAERN OCCc1cnccc1F 44380931 572408025 /nfs/dbraw/zinc/40/80/25/572408025.db2.gz VNEJNIBTOJAZGR-UHFFFAOYSA-N 0 0 141.145 0.756 10 0 ACAERN O=C1CSC[C@H]1Cc1cn[nH]c1 76606850 572404942 /nfs/dbraw/zinc/40/49/42/572404942.db2.gz GQZQQTZDFCOTJJ-SSDOTTSWSA-N 0 0 182.248 0.884 10 0 ACAERN Nc1nccnc1NCCCCO 236349787 572405021 /nfs/dbraw/zinc/40/50/21/572405021.db2.gz UUXYLOXMZZUVDA-UHFFFAOYSA-N 0 0 182.227 0.243 10 0 ACAERN COC(=O)CN[C@H](C)c1ccnn1C 234541368 572405122 /nfs/dbraw/zinc/40/51/22/572405122.db2.gz QKZRODWTBYRVKD-SSDOTTSWSA-N 0 0 197.238 0.244 10 0 ACAERN C[P@@](=O)([O-])[C@@H]1CC[C@@H]([NH3+])C1 44361418 572405189 /nfs/dbraw/zinc/40/51/89/572405189.db2.gz UZYOCLIUKWOFON-PHDIDXHHSA-N 0 0 163.157 0.766 10 0 ACAERN CCC[C@@](O)(COC)C(C)=O 238233574 572405202 /nfs/dbraw/zinc/40/52/02/572405202.db2.gz BSYNJGMUMNQZIN-MRVPVSSYSA-N 0 0 160.213 0.753 10 0 ACAERN CCCOC(=O)[C@H](C)n1cncn1 87222813 572405205 /nfs/dbraw/zinc/40/52/05/572405205.db2.gz YYYREFYLCFOMGE-ZETCQYMHSA-N 0 0 183.211 0.792 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]2C(=O)CCC[N@H+]12 76607805 572405231 /nfs/dbraw/zinc/40/52/31/572405231.db2.gz DTQPHEXVYSQWGH-RQJHMYQMSA-N 0 0 183.207 0.267 10 0 ACAERN CCCC(=O)N[C@@H](C)C(N)=S 44362206 572405330 /nfs/dbraw/zinc/40/53/30/572405330.db2.gz HFTJZXFSRIOBBK-YFKPBYRVSA-N 0 0 174.269 0.577 10 0 ACAERN COC[C@H]1CCCN(C#N)C1 234717797 572405365 /nfs/dbraw/zinc/40/53/65/572405365.db2.gz JRWAFASWXSBKBR-QMMMGPOBSA-N 0 0 154.213 0.826 10 0 ACAERN COc1nc(C=O)c(C)c(OC)n1 76606436 572405413 /nfs/dbraw/zinc/40/54/13/572405413.db2.gz GJAXSMJNUGSDLJ-UHFFFAOYSA-N 0 0 182.179 0.615 10 0 ACAERN Nc1ccc(NCCCCO)cn1 236351133 572405530 /nfs/dbraw/zinc/40/55/30/572405530.db2.gz SUVVOCMRCIZNJA-UHFFFAOYSA-N 0 0 181.239 0.848 10 0 ACAERN CN1CC(=O)[C@@H](Cc2cocn2)C1 76603849 572408235 /nfs/dbraw/zinc/40/82/35/572408235.db2.gz HYGFFDHHUIFMBI-ZETCQYMHSA-N 0 0 180.207 0.348 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]2C(=O)CCC[N@H+]12 76607800 572405647 /nfs/dbraw/zinc/40/56/47/572405647.db2.gz DTQPHEXVYSQWGH-RNFRBKRXSA-N 0 0 183.207 0.267 10 0 ACAERN Cc1c(CC[NH3+])cn(C)c1C(=O)[O-] 76606647 572405683 /nfs/dbraw/zinc/40/56/83/572405683.db2.gz UCFUSYRBVFVCIK-UHFFFAOYSA-N 0 0 182.223 0.533 10 0 ACAERN Cn1cc2c(c1)C(=O)[C@@H](N)CS2 76606878 572405698 /nfs/dbraw/zinc/40/56/98/572405698.db2.gz CTOALDUSTFMGMP-LURJTMIESA-N 0 0 182.248 0.641 10 0 ACAERN Cc1nc(CCCO)c[nH]1 44383473 572409982 /nfs/dbraw/zinc/40/99/82/572409982.db2.gz CLDMODDRMBTUOM-UHFFFAOYSA-N 0 0 140.186 0.643 10 0 ACAERN C[C@@H]1Oc2c(ccn2C)C(=O)[C@@H]1N 76603978 572408681 /nfs/dbraw/zinc/40/86/81/572408681.db2.gz CIXDGCFUHMJMLW-CAHLUQPWSA-N 0 0 180.207 0.316 10 0 ACAERN CC(C)OC(=O)[C@H](C)n1cncn1 87222935 572405998 /nfs/dbraw/zinc/40/59/98/572405998.db2.gz WFZVELIXVZDABO-ZETCQYMHSA-N 0 0 183.211 0.791 10 0 ACAERN COCCOCC(=O)OC(C)(C)C 87222836 572406044 /nfs/dbraw/zinc/40/60/44/572406044.db2.gz XNSQTHRBDVRDJV-UHFFFAOYSA-N 0 0 190.239 0.991 10 0 ACAERN Cc1cc(C[C@H]2COCC2=O)[nH]n1 76603854 572409991 /nfs/dbraw/zinc/40/99/91/572409991.db2.gz JYYCGFBYVIVTDY-ZETCQYMHSA-N 0 0 180.207 0.476 10 0 ACAERN O=C1CSC[C@@H]1Cc1cn[nH]c1 76606854 572406078 /nfs/dbraw/zinc/40/60/78/572406078.db2.gz GQZQQTZDFCOTJJ-ZETCQYMHSA-N 0 0 182.248 0.884 10 0 ACAERN Cn1cc2c(c1)C(=O)[C@H](N)CS2 76606881 572406206 /nfs/dbraw/zinc/40/62/06/572406206.db2.gz CTOALDUSTFMGMP-ZCFIWIBFSA-N 0 0 182.248 0.641 10 0 ACAERN CONCc1ccc(C(=O)OC)cn1 87223836 572406294 /nfs/dbraw/zinc/40/62/94/572406294.db2.gz WCFUDSCJSBWVMA-UHFFFAOYSA-N 0 0 196.206 0.519 10 0 ACAERN Cc1nc(N2CC[C@H](O)C2)oc1C 76606554 572406319 /nfs/dbraw/zinc/40/63/19/572406319.db2.gz USEMKLDHHBXPFD-QMMMGPOBSA-N 0 0 182.223 0.862 10 0 ACAERN Nc1ccnc(NCCCCO)n1 236351277 572406341 /nfs/dbraw/zinc/40/63/41/572406341.db2.gz HYODSYCRVFHTDP-UHFFFAOYSA-N 0 0 182.227 0.243 10 0 ACAERN CCOC[C@@H](O)[C@]1(C)CCCO1 87227236 572406352 /nfs/dbraw/zinc/40/63/52/572406352.db2.gz KSFYZWXHMIBRNU-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CCCOC(=O)[C@H]1CSC(=O)N1 87222803 572406369 /nfs/dbraw/zinc/40/63/69/572406369.db2.gz CZFYITGOZXXXCX-RXMQYKEDSA-N 0 0 189.236 0.765 10 0 ACAERN Cc1nc(N2CC[C@@H](O)C2)oc1C 76606557 572406372 /nfs/dbraw/zinc/40/63/72/572406372.db2.gz USEMKLDHHBXPFD-MRVPVSSYSA-N 0 0 182.223 0.862 10 0 ACAERN CCN(CC)C(=O)n1nccc1N 238234172 572406460 /nfs/dbraw/zinc/40/64/60/572406460.db2.gz UKMUDWGEWNKFPN-UHFFFAOYSA-N 0 0 182.227 0.775 10 0 ACAERN Nc1ccc(NCCCCO)nn1 236351192 572406812 /nfs/dbraw/zinc/40/68/12/572406812.db2.gz UJWAEGCOBLVRRF-UHFFFAOYSA-N 0 0 182.227 0.243 10 0 ACAERN CCCS(=O)(=O)[C@H](CC)C(N)=O 238232011 572406899 /nfs/dbraw/zinc/40/68/99/572406899.db2.gz RTFMDGDSZUAZJG-ZCFIWIBFSA-N 0 0 193.268 0.075 10 0 ACAERN C/C(=C/C/C=C(\C)CO)[C@H](O)CO 238783674 572406930 /nfs/dbraw/zinc/40/69/30/572406930.db2.gz WQHFKOVFPJSJFK-KAHVNNPJSA-N 0 0 186.251 0.615 10 0 ACAERN CCOC[C@@H](O)[C@@]1(C)CCCO1 87227238 572406939 /nfs/dbraw/zinc/40/69/39/572406939.db2.gz KSFYZWXHMIBRNU-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN COC(=O)[C@H](C)NCc1nnc(C)o1 234541369 572406982 /nfs/dbraw/zinc/40/69/82/572406982.db2.gz WQWHZAQXIJUBDP-YFKPBYRVSA-N 0 0 199.210 0.029 10 0 ACAERN COCc1nc2c(o1)COCC2=O 76607736 572406984 /nfs/dbraw/zinc/40/69/84/572406984.db2.gz SHWSVKWUZOOELH-UHFFFAOYSA-N 0 0 183.163 0.534 10 0 ACAERN Nc1ccc(NCCCCO)nc1 236351149 572407006 /nfs/dbraw/zinc/40/70/06/572407006.db2.gz GXRSMWIYOCIDPL-UHFFFAOYSA-N 0 0 181.239 0.848 10 0 ACAERN COCc1[nH]nc2c1C(=O)COC2 76606432 572407090 /nfs/dbraw/zinc/40/70/90/572407090.db2.gz KWHWGSTZSOBEPT-UHFFFAOYSA-N 0 0 182.179 0.269 10 0 ACAERN O=C1CCC[N@H+]2[C@H]1CC[C@@H]2C(=O)[O-] 76607798 572407186 /nfs/dbraw/zinc/40/71/86/572407186.db2.gz DTQPHEXVYSQWGH-NKWVEPMBSA-N 0 0 183.207 0.267 10 0 ACAERN O=Cc1scc2c1NC(=O)CN2 76606476 572407248 /nfs/dbraw/zinc/40/72/48/572407248.db2.gz VZUWUYUDJAALMJ-UHFFFAOYSA-N 0 0 182.204 0.925 10 0 ACAERN CCCOC(=O)[C@@H]1CSC(=O)N1 87222802 572407255 /nfs/dbraw/zinc/40/72/55/572407255.db2.gz CZFYITGOZXXXCX-YFKPBYRVSA-N 0 0 189.236 0.765 10 0 ACAERN C/C=C1/C(=O)OCC[C@@H]1CCO 238764581 572407282 /nfs/dbraw/zinc/40/72/82/572407282.db2.gz QAFOMHKCGGXHGV-QKSMNGRGSA-N 0 0 170.208 0.878 10 0 ACAERN CCOC[C@H](O)[C@]1(C)CCCO1 87227235 572407414 /nfs/dbraw/zinc/40/74/14/572407414.db2.gz KSFYZWXHMIBRNU-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CCO[C@@H]1CO[C@@H](OCC)[C@H]1CO 238757303 572407431 /nfs/dbraw/zinc/40/74/31/572407431.db2.gz OZCHIANHIUSSOX-DJLDLDEBSA-N 0 0 190.239 0.393 10 0 ACAERN CC(C)[C@@H](O)[C@H](C(=O)[O-])[NH+](C)C 238792678 572407438 /nfs/dbraw/zinc/40/74/38/572407438.db2.gz JXDIPYCDLURMJV-RNFRBKRXSA-N 0 0 175.228 0.018 10 0 ACAERN CC(C)[C@@H](O)OC/C=C/CO 238792653 572407440 /nfs/dbraw/zinc/40/74/40/572407440.db2.gz UVKMZQUNRXDHKO-RTMURIBGSA-N 0 0 160.213 0.526 10 0 ACAERN CCOC(=O)[C@H](C)C[C@H](C)O 238768340 572407496 /nfs/dbraw/zinc/40/74/96/572407496.db2.gz PLEQDFVPZNCWGT-RQJHMYQMSA-N 0 0 160.213 0.957 10 0 ACAERN CC(C)(C[NH3+])n1cnc(C(=O)[O-])c1 76607857 572407508 /nfs/dbraw/zinc/40/75/08/572407508.db2.gz ZYZMXYMSMADQRS-UHFFFAOYSA-N 0 0 183.211 0.275 10 0 ACAERN CN1CC(=O)Nc2coc(C=O)c21 76603681 572407551 /nfs/dbraw/zinc/40/75/51/572407551.db2.gz UMZOTTBNZISTRW-UHFFFAOYSA-N 0 0 180.163 0.480 10 0 ACAERN CCO[C@@H]1OC[C@H](CO)[C@H]1OCC 238757321 572407556 /nfs/dbraw/zinc/40/75/56/572407556.db2.gz VVVKYJHKJAFPDY-DJLDLDEBSA-N 0 0 190.239 0.393 10 0 ACAERN CC(C)[C@@H](NC(N)=O)C(C)(C)CO 238792327 572407592 /nfs/dbraw/zinc/40/75/92/572407592.db2.gz FXDXESUFTOUXIJ-SSDOTTSWSA-N 0 0 188.271 0.698 10 0 ACAERN Cc1nc[nH]c1CCCO 44382620 572407635 /nfs/dbraw/zinc/40/76/35/572407635.db2.gz ZKCBXCRCSUQZNP-UHFFFAOYSA-N 0 0 140.186 0.643 10 0 ACAERN CCc1nc(CCCO)c[nH]1 44383783 572407674 /nfs/dbraw/zinc/40/76/74/572407674.db2.gz IALIKCQFXOYREO-UHFFFAOYSA-N 0 0 154.213 0.897 10 0 ACAERN Cc1nc(CCO)c[nH]1 44380848 572410075 /nfs/dbraw/zinc/41/00/75/572410075.db2.gz GPMQSZDCZSXGCH-UHFFFAOYSA-N 0 0 126.159 0.253 10 0 ACAERN CCC[C@@H](CCC(N)=O)C(N)=O 238795311 572410076 /nfs/dbraw/zinc/41/00/76/572410076.db2.gz OWAGLTQGFRSGGL-LURJTMIESA-N 0 0 172.228 0.154 10 0 ACAERN O=C1CNCC[C@@H]1Cc1cocn1 76603839 572407860 /nfs/dbraw/zinc/40/78/60/572407860.db2.gz TXBLKNSXOLWZGP-SSDOTTSWSA-N 0 0 180.207 0.396 10 0 ACAERN OCCc1c(F)ncnc1F 44381862 572407890 /nfs/dbraw/zinc/40/78/90/572407890.db2.gz CRUWXOZCPVQGTP-UHFFFAOYSA-N 0 0 160.123 0.290 10 0 ACAERN CCCC[C@@H]1C[C@H](C(N)=O)OC1=O 238795180 572411031 /nfs/dbraw/zinc/41/10/31/572411031.db2.gz BBOSEYATIHNGQT-RNFRBKRXSA-N 0 0 185.223 0.594 10 0 ACAERN CCC[C@@](CO)(COC)[C@@H](C)O 238232338 572407944 /nfs/dbraw/zinc/40/79/44/572407944.db2.gz RUCWSNQDRHVWNY-RKDXNWHRSA-N 0 0 176.256 0.792 10 0 ACAERN CC(=O)CC(=O)NC[C@]1(C)CCCO1 87254163 572408004 /nfs/dbraw/zinc/40/80/04/572408004.db2.gz IHBGXHLJVWKJHQ-JTQLQIEISA-N 0 0 199.250 0.651 10 0 ACAERN Cc1nc(N)c2c(n1)C[S@](=O)C2 76607895 572408008 /nfs/dbraw/zinc/40/80/08/572408008.db2.gz COXKTYJQIAXLSR-LBPRGKRZSA-N 0 0 183.236 0.130 10 0 ACAERN O=C1COCC[C@@H]1Cc1cn[nH]c1 76603860 572408015 /nfs/dbraw/zinc/40/80/15/572408015.db2.gz WCEGQVVECIGIFL-MRVPVSSYSA-N 0 0 180.207 0.558 10 0 ACAERN C[C@H]1Nc2oc(C=O)cc2NC1=O 76603691 572408033 /nfs/dbraw/zinc/40/80/33/572408033.db2.gz BKNNBYYVBHXERM-SCSAIBSYSA-N 0 0 180.163 0.845 10 0 ACAERN O=C([O-])Cc1c[nH]c2c1C[NH2+]CC2 76603921 572408115 /nfs/dbraw/zinc/40/81/15/572408115.db2.gz VXQLZENEAWIPAI-UHFFFAOYSA-N 0 0 180.207 0.288 10 0 ACAERN CC(C)([NH3+])Cn1cncc1C(=O)[O-] 76607847 572408182 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C[C@@H]1C[C@@]2(CCCC[C@@H]2O)C(=O)N1 76608005 572410613 /nfs/dbraw/zinc/41/06/13/572410613.db2.gz PIYOCJANRDCTMW-KHQFGBGNSA-N 0 0 183.251 0.816 10 0 ACAERN CCCOC(=O)c1nnc(N)o1 238234668 572412589 /nfs/dbraw/zinc/41/25/89/572412589.db2.gz FHAGXDSQZIRBCF-UHFFFAOYSA-N 0 0 171.156 0.219 10 0 ACAERN COc1ccc(-c2nc(O)c[nH]2)nn1 235029079 572410622 /nfs/dbraw/zinc/41/06/22/572410622.db2.gz XHSPGFVCCURFJQ-UHFFFAOYSA-N 0 0 192.178 0.581 10 0 ACAERN CN1CC(=O)[C@H](Cc2cocn2)C1 76603851 572410638 /nfs/dbraw/zinc/41/06/38/572410638.db2.gz HYGFFDHHUIFMBI-SSDOTTSWSA-N 0 0 180.207 0.348 10 0 ACAERN CCCC[C@H]1C(=O)N[C@H]1OC(C)=O 238795694 572410684 /nfs/dbraw/zinc/41/06/84/572410684.db2.gz BBOWOKCYENSMEY-CBAPKCEASA-N 0 0 185.223 0.812 10 0 ACAERN CSCC1=N[C@H](C(C)C)C(=O)N1 235028400 572410653 /nfs/dbraw/zinc/41/06/53/572410653.db2.gz JOFCKGVVUAVEEJ-SSDOTTSWSA-N 0 0 186.280 0.902 10 0 ACAERN CCOC(=O)[C@H]1CC=C(C(N)=O)CC1 238795549 572410754 /nfs/dbraw/zinc/41/07/54/572410754.db2.gz FWOSFZKXGPXHMP-QMMMGPOBSA-N 0 0 197.234 0.761 10 0 ACAERN CCC[C@@H](CNC(C)=O)OC(C)=O 238795727 572410764 /nfs/dbraw/zinc/41/07/64/572410764.db2.gz MECYCGVTQBYDPD-VIFPVBQESA-N 0 0 187.239 0.854 10 0 ACAERN CCCN[C@H](CC(=O)[O-])C(=O)OC 238795103 572410775 /nfs/dbraw/zinc/41/07/75/572410775.db2.gz UABXNHQFZHZLFN-ZCFIWIBFSA-N 0 0 189.211 0.002 10 0 ACAERN CC(C)(C[NH3+])n1cncc1C(=O)[O-] 76607851 572410777 /nfs/dbraw/zinc/41/07/77/572410777.db2.gz XOCJVVVRQSJNKB-UHFFFAOYSA-N 0 0 183.211 0.275 10 0 ACAERN CCC[C@@H](CNC(C)=O)C(=O)NC 238795723 572410796 /nfs/dbraw/zinc/41/07/96/572410796.db2.gz DSTRNASITGGLDL-QMMMGPOBSA-N 0 0 186.255 0.285 10 0 ACAERN O=CC(=O)NCCc1ccc(O)cc1 238716001 572410837 /nfs/dbraw/zinc/41/08/37/572410837.db2.gz AEZYEMZXSBWSRH-UHFFFAOYSA-N 0 0 193.202 0.250 10 0 ACAERN CSCC1=N[C@@H](C)C(=O)N1 235028364 572410857 /nfs/dbraw/zinc/41/08/57/572410857.db2.gz DEDPYNHFNDFYFJ-BYPYZUCNSA-N 0 0 158.226 0.266 10 0 ACAERN CC[S@](=N)(=O)N(C)C[C@@H](C)OC 404511808 572410876 /nfs/dbraw/zinc/41/08/76/572410876.db2.gz GBVXBAZBSYITLP-JMCQJSRRSA-N 0 0 194.300 0.935 10 0 ACAERN CC(C)[C@@H](O)CCN1CCOCC1 238792560 572410910 /nfs/dbraw/zinc/41/09/10/572410910.db2.gz GPTQYNWJZXAKFP-JTQLQIEISA-N 0 0 187.283 0.726 10 0 ACAERN CC(C)[C@@H](O)CC[C@@](C)(O)CCO 238792568 572410944 /nfs/dbraw/zinc/41/09/44/572410944.db2.gz VGIYYKBGYPJPDE-VHSXEESVSA-N 0 0 190.283 0.917 10 0 ACAERN CCOC(=O)[C@@H]1CCC[C@H]1CO 238795833 572410996 /nfs/dbraw/zinc/41/09/96/572410996.db2.gz HICIZFCBXBRPGX-JGVFFNPUSA-N 0 0 172.224 0.958 10 0 ACAERN CC(C)[C@@H](O)CC(=O)C(C)(C)O 238792537 572411000 /nfs/dbraw/zinc/41/10/00/572411000.db2.gz ROPXHNVFSJCZPJ-ZETCQYMHSA-N 0 0 174.240 0.733 10 0 ACAERN CC(C)[C@@H](O)CC[C@@H](CO)CCO 238792565 572411081 /nfs/dbraw/zinc/41/10/81/572411081.db2.gz LFICEDXWJZKGKR-ZJUUUORDSA-N 0 0 190.283 0.774 10 0 ACAERN CCCC[C@H]1C(=O)N[C@@H]1OC(C)=O 238795668 572411133 /nfs/dbraw/zinc/41/11/33/572411133.db2.gz BBOWOKCYENSMEY-IONNQARKSA-N 0 0 185.223 0.812 10 0 ACAERN CCOC(=O)[C@@H]1CC=C[C@H]1NC(C)=O 238795527 572411136 /nfs/dbraw/zinc/41/11/36/572411136.db2.gz MQVIJNYKWFABLT-RKDXNWHRSA-N 0 0 197.234 0.630 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@@H](CC(C)=O)N1 238795928 572411141 /nfs/dbraw/zinc/41/11/41/572411141.db2.gz ROTRJGRVTZKTTA-IUCAKERBSA-N 0 0 199.250 0.649 10 0 ACAERN CCCC[C@@H]1CN(CC)C(=O)C(=O)N1 238795043 572411203 /nfs/dbraw/zinc/41/12/03/572411203.db2.gz VWSHFKBZPDCGSD-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CCCC[C@H](O)[C@@H](O)COC(C)=O 238235203 572411386 /nfs/dbraw/zinc/41/13/86/572411386.db2.gz BCKMQSBSJDKEBH-IUCAKERBSA-N 0 0 190.239 0.462 10 0 ACAERN CC[S@@](=N)(=O)N(C)C[C@@H](C)OC 404511811 572411397 /nfs/dbraw/zinc/41/13/97/572411397.db2.gz GBVXBAZBSYITLP-KRTXAFLBSA-N 0 0 194.300 0.935 10 0 ACAERN CCOC(=O)[C@@H]1CCC(C(N)=O)=CO1 238795552 572411517 /nfs/dbraw/zinc/41/15/17/572411517.db2.gz WGJYUZPQSUEGGB-ZETCQYMHSA-N 0 0 199.206 0.098 10 0 ACAERN CC(C)[C@@H](O)[C@]([NH3+])(C(=O)[O-])C(C)C 238792823 572411598 /nfs/dbraw/zinc/41/15/98/572411598.db2.gz UABGOILXDXFFNQ-APPZFPTMSA-N 0 0 189.255 0.441 10 0 ACAERN CCCC[C@H](O)[C@@H](O)CCOC 238235176 572411661 /nfs/dbraw/zinc/41/16/61/572411661.db2.gz GIVZPRMTHWMWJW-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN CCCCO[C@H](C)OC[C@@H](O)CO 238235057 572411671 /nfs/dbraw/zinc/41/16/71/572411671.db2.gz CDONNXBSSNJIJG-IUCAKERBSA-N 0 0 192.255 0.519 10 0 ACAERN CC(C)[C@@H](O)CC[C@H](CO)CCO 238792573 572411692 /nfs/dbraw/zinc/41/16/92/572411692.db2.gz LFICEDXWJZKGKR-UWVGGRQHSA-N 0 0 190.283 0.774 10 0 ACAERN CCCC[C@@H](COC)C(N)=O 238792764 572411697 /nfs/dbraw/zinc/41/16/97/572411697.db2.gz RZXGZROMCNDDDB-ZETCQYMHSA-N 0 0 159.229 0.925 10 0 ACAERN CCCNC(=O)N[C@H](C)CCCO 87257590 572411712 /nfs/dbraw/zinc/41/17/12/572411712.db2.gz BWMWWHKUYCSBIX-MRVPVSSYSA-N 0 0 188.271 0.857 10 0 ACAERN CCOC(=O)[C@@H]1C=C1CCCO 238795400 572411740 /nfs/dbraw/zinc/41/17/40/572411740.db2.gz NTHIOAVPUJIHND-MRVPVSSYSA-N 0 0 170.208 0.878 10 0 ACAERN CCC[C@@H](CCC(N)=O)CC(N)=O 238795314 572411783 /nfs/dbraw/zinc/41/17/83/572411783.db2.gz RCNYVGFORQILHR-ZETCQYMHSA-N 0 0 186.255 0.544 10 0 ACAERN CCCCC(Cl)(C(N)=O)C(N)=O 238232842 572411807 /nfs/dbraw/zinc/41/18/07/572411807.db2.gz YGGPVVICGNTUIW-UHFFFAOYSA-N 0 0 192.646 0.125 10 0 ACAERN CC[C@@H]([NH3+])CCCC(=O)[O-] 44405634 572412059 /nfs/dbraw/zinc/41/20/59/572412059.db2.gz UKWNUMRFXRKSTE-ZCFIWIBFSA-N 0 0 145.202 0.979 10 0 ACAERN O=C1CC[C@H](O)[C@H]2CCCN12 208653995 572412066 /nfs/dbraw/zinc/41/20/66/572412066.db2.gz ZFWFXXUMCVXKSR-RQJHMYQMSA-N 0 0 155.197 0.132 10 0 ACAERN CCCCO[C@H](C)OC[C@H](O)CO 238235072 572412122 /nfs/dbraw/zinc/41/21/22/572412122.db2.gz CDONNXBSSNJIJG-DTWKUNHWSA-N 0 0 192.255 0.519 10 0 ACAERN O=C1CC[C@@H](O)[C@H]2CCCN12 208653957 572412207 /nfs/dbraw/zinc/41/22/07/572412207.db2.gz ZFWFXXUMCVXKSR-RNFRBKRXSA-N 0 0 155.197 0.132 10 0 ACAERN O[C@@H]1CCCC[C@@H]1C1OCCO1 208654443 572412362 /nfs/dbraw/zinc/41/23/62/572412362.db2.gz XIOVVSKIBGHZDH-JGVFFNPUSA-N 0 0 172.224 0.910 10 0 ACAERN CCCC[C@@H](O)[C@H](O)CCOC 238794372 572412470 /nfs/dbraw/zinc/41/24/70/572412470.db2.gz GIVZPRMTHWMWJW-RKDXNWHRSA-N 0 0 176.256 0.935 10 0 ACAERN CCCOC(=O)c1[nH]cnc1N 238234583 572412518 /nfs/dbraw/zinc/41/25/18/572412518.db2.gz UZWWLFKLHOTYIG-UHFFFAOYSA-N 0 0 169.184 0.559 10 0 ACAERN CCCC(=O)NCCc1ncn(C)n1 87263166 572412614 /nfs/dbraw/zinc/41/26/14/572412614.db2.gz CZSRVESRFHXOIN-UHFFFAOYSA-N 0 0 196.254 0.274 10 0 ACAERN CCCC[C@@H]([NH2+]C)[C@@H](N)C(=O)[O-] 238793947 572412701 /nfs/dbraw/zinc/41/27/01/572412701.db2.gz FSVQGIKVXCVRMI-RNFRBKRXSA-N 0 0 174.244 0.177 10 0 ACAERN O[C@H]1CCCC[C@H]1C1OCCO1 208654403 572412757 /nfs/dbraw/zinc/41/27/57/572412757.db2.gz XIOVVSKIBGHZDH-SFYZADRCSA-N 0 0 172.224 0.910 10 0 ACAERN OC[C@@H]1C[C@]12CCCCO2 208674550 572412961 /nfs/dbraw/zinc/41/29/61/572412961.db2.gz RANDOPLPMJXFJA-JGVFFNPUSA-N 0 0 142.198 0.938 10 0 ACAERN CC(C)C(=O)NCCc1ncn(C)n1 87263179 572412975 /nfs/dbraw/zinc/41/29/75/572412975.db2.gz MHRKMPCPRUKXHS-UHFFFAOYSA-N 0 0 196.254 0.130 10 0 ACAERN CCCCO[C@H](C)OC(=O)CN 238234967 572413023 /nfs/dbraw/zinc/41/30/23/572413023.db2.gz AEAZJTPTGPPUBR-ZETCQYMHSA-N 0 0 175.228 0.651 10 0 ACAERN CCOC(=O)NCCc1ncn(C)n1 87263319 572413024 /nfs/dbraw/zinc/41/30/24/572413024.db2.gz CHKJRMLYBKEPIM-UHFFFAOYSA-N 0 0 198.226 0.104 10 0 ACAERN CCONC(=O)C[C@H](C)COC 87260606 572413043 /nfs/dbraw/zinc/41/30/43/572413043.db2.gz FKHXXOSWZIIGPB-ZETCQYMHSA-N 0 0 175.228 0.727 10 0 ACAERN CCCC(=O)NCC1=NNC(=O)CC1 238233113 572413057 /nfs/dbraw/zinc/41/30/57/572413057.db2.gz CXDMQGOLSFWNLG-UHFFFAOYSA-N 0 0 197.238 0.169 10 0 ACAERN OC[C@@H]1C[C@@]12CCCCO2 208674516 572413183 /nfs/dbraw/zinc/41/31/83/572413183.db2.gz RANDOPLPMJXFJA-YUMQZZPRSA-N 0 0 142.198 0.938 10 0 ACAERN CCCC[C@@H](O)[C@H](N)C(=O)OC 238794348 572413209 /nfs/dbraw/zinc/41/32/09/572413209.db2.gz PAWKPPKZEWQCTD-RQJHMYQMSA-N 0 0 175.228 0.038 10 0 ACAERN CCONC(=O)C[C@@H](C)COC 87260605 572413275 /nfs/dbraw/zinc/41/32/75/572413275.db2.gz FKHXXOSWZIIGPB-SSDOTTSWSA-N 0 0 175.228 0.727 10 0 ACAERN CCC(=O)N1C[C@@H](C(=O)OC)[C@@H](C)C1 87263279 572413365 /nfs/dbraw/zinc/41/33/65/572413365.db2.gz WPYNHCQIRODNNU-JGVFFNPUSA-N 0 0 199.250 0.664 10 0 ACAERN C/C=C/C(=O)NCCc1ncn(C)n1 87263191 572413428 /nfs/dbraw/zinc/41/34/28/572413428.db2.gz GQBSXAFLVDYSNU-ONEGZZNKSA-N 0 0 194.238 0.050 10 0 ACAERN CCC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 87263283 572413493 /nfs/dbraw/zinc/41/34/93/572413493.db2.gz WPYNHCQIRODNNU-YUMQZZPRSA-N 0 0 199.250 0.664 10 0 ACAERN CCCC[C@@H](O)[C@@H](O)COC(C)=O 238794286 572413798 /nfs/dbraw/zinc/41/37/98/572413798.db2.gz BCKMQSBSJDKEBH-BDAKNGLRSA-N 0 0 190.239 0.462 10 0 ACAERN Cc1[nH]c(CC[NH3+])c(C)c1C(=O)[O-] 44397419 572413504 /nfs/dbraw/zinc/41/35/04/572413504.db2.gz LYJTZKZHVHYRLS-UHFFFAOYSA-N 0 0 182.223 0.831 10 0 ACAERN CC1(C)CCN(C(=O)OCCO)C1 87259677 572413540 /nfs/dbraw/zinc/41/35/40/572413540.db2.gz DHEJCVMOABXZOU-UHFFFAOYSA-N 0 0 187.239 0.847 10 0 ACAERN CC(C)[S@](=N)(=O)N1CCCO1 404511117 572413549 /nfs/dbraw/zinc/41/35/49/572413549.db2.gz FLCDAGYOYRQVMZ-LLVKDONJSA-N 0 0 178.257 0.994 10 0 ACAERN COC[C@H](C)CC(=O)NOC 87263001 572413655 /nfs/dbraw/zinc/41/36/55/572413655.db2.gz FVUSXFZRLFPLKF-ZCFIWIBFSA-N 0 0 161.201 0.337 10 0 ACAERN COc1ccc([C@@H](O)C2CC2)nn1 235035597 572413714 /nfs/dbraw/zinc/41/37/14/572413714.db2.gz UPTXFGLOYZFOKY-VIFPVBQESA-N 0 0 180.207 0.929 10 0 ACAERN OCCn1ncnc1Br 214670384 572413716 /nfs/dbraw/zinc/41/37/16/572413716.db2.gz SHAIYAXMJHDECK-UHFFFAOYSA-N 0 0 192.016 0.033 10 0 ACAERN CC[C@H]([NH3+])CCCC(=O)[O-] 44405630 572413751 /nfs/dbraw/zinc/41/37/51/572413751.db2.gz UKWNUMRFXRKSTE-LURJTMIESA-N 0 0 145.202 0.979 10 0 ACAERN CCCC[C@@H](O)[C@@H](N)C(=O)OC 238794270 572413762 /nfs/dbraw/zinc/41/37/62/572413762.db2.gz PAWKPPKZEWQCTD-RNFRBKRXSA-N 0 0 175.228 0.038 10 0 ACAERN CCC(=O)N1C[C@@H](C)[C@@H](C(=O)OC)C1 87263285 572413764 /nfs/dbraw/zinc/41/37/64/572413764.db2.gz WPYNHCQIRODNNU-SFYZADRCSA-N 0 0 199.250 0.664 10 0 ACAERN CCC[C@@]1(C(=O)OC)NC(=O)C[C@@H]1C 238234278 572413904 /nfs/dbraw/zinc/41/39/04/572413904.db2.gz DJMLGYYQMAQXSJ-OIBJUYFYSA-N 0 0 199.250 0.854 10 0 ACAERN ONCc1c[nH]nc1Br 214670517 572413959 /nfs/dbraw/zinc/41/39/59/572413959.db2.gz YHSXCSPHVAETJR-UHFFFAOYSA-N 0 0 192.016 0.651 10 0 ACAERN C[C@@H](N)C(=O)c1cnc(Cl)cn1 107172873 572413978 /nfs/dbraw/zinc/41/39/78/572413978.db2.gz BJENLXQVVDHIEG-SCSAIBSYSA-N 0 0 185.614 0.660 10 0 ACAERN OC/C=C(\Cl)CO 206903425 572414070 /nfs/dbraw/zinc/41/40/70/572414070.db2.gz CEADQIGUKXWOMR-RJRFIUFISA-N 0 0 122.551 0.094 10 0 ACAERN CCCCNC(=O)c1c(N)ncn1C 238234627 572414148 /nfs/dbraw/zinc/41/41/48/572414148.db2.gz PLQKWERPTMBHEN-UHFFFAOYSA-N 0 0 196.254 0.532 10 0 ACAERN CCC(=O)[C@H](OC)C(=O)COC 238232989 572414154 /nfs/dbraw/zinc/41/41/54/572414154.db2.gz APSQHKVUGHMUFT-QMMMGPOBSA-N 0 0 174.196 0.196 10 0 ACAERN CCCC[C@H](O)[C@@H](N)C(=O)OC 238234942 572414374 /nfs/dbraw/zinc/41/43/74/572414374.db2.gz PAWKPPKZEWQCTD-NKWVEPMBSA-N 0 0 175.228 0.038 10 0 ACAERN CCC(CC)(CO)N1C(=O)C=CC1=O 53072718 572414432 /nfs/dbraw/zinc/41/44/32/572414432.db2.gz FUEWBCCPQFQTDT-UHFFFAOYSA-N 0 0 197.234 0.463 10 0 ACAERN C[C@H](O)C[N@@H+]1CCO[C@H]2CCC[C@@H]21 44420580 572414540 /nfs/dbraw/zinc/41/45/40/572414540.db2.gz UDSJZAHCYTYSOQ-GUBZILKMSA-N 0 0 185.267 0.621 10 0 ACAERN CC(C)[C@@H](O)/C=C/CN1CCOCC1 238793144 572414667 /nfs/dbraw/zinc/41/46/67/572414667.db2.gz RYZHVWNBGXPZMF-UFFNRZRYSA-N 0 0 199.294 0.892 10 0 ACAERN CC(=O)N(C)C[C@H](C)C(N)=S 44413477 572414868 /nfs/dbraw/zinc/41/48/68/572414868.db2.gz RGYMSDUGQLHLBH-YFKPBYRVSA-N 0 0 174.269 0.387 10 0 ACAERN Nc1ncn(CCCCCCO)n1 236360462 572414955 /nfs/dbraw/zinc/41/49/55/572414955.db2.gz GAEPAAZFRQZNSY-UHFFFAOYSA-N 0 0 184.243 0.413 10 0 ACAERN CCC(CC)(CO)NC(=O)COC 53071948 572414976 /nfs/dbraw/zinc/41/49/76/572414976.db2.gz GOLVHZQQMKMTKU-UHFFFAOYSA-N 0 0 189.255 0.300 10 0 ACAERN C[C@@H]([NH2+]C[C@@](C)(O)CO)c1ccoc1 87290478 572415290 /nfs/dbraw/zinc/41/52/90/572415290.db2.gz QRACDONAJQYJBF-PSASIEDQSA-N 0 0 199.250 0.674 10 0 ACAERN CC(C)[C@@H](O)[C@@]([NH3+])(C(=O)[O-])C(C)C 238793101 572415015 /nfs/dbraw/zinc/41/50/15/572415015.db2.gz UABGOILXDXFFNQ-VXNVDRBHSA-N 0 0 189.255 0.441 10 0 ACAERN CCCC[C@H](C(N)=O)N1CCCC1=O 238793770 572415042 /nfs/dbraw/zinc/41/50/42/572415042.db2.gz WWSRPBNYALIZCG-MRVPVSSYSA-N 0 0 198.266 0.653 10 0 ACAERN CCCC[C@@H](O)[C@@H](O)CCOC 238794285 572415088 /nfs/dbraw/zinc/41/50/88/572415088.db2.gz GIVZPRMTHWMWJW-BDAKNGLRSA-N 0 0 176.256 0.935 10 0 ACAERN C[C@@H]([NH2+]C(CO)CO)c1ccoc1 87290416 572415090 /nfs/dbraw/zinc/41/50/90/572415090.db2.gz BTYQRHAKAQDMKC-SSDOTTSWSA-N 0 0 185.223 0.283 10 0 ACAERN Cc1ncn2cccc(C(=O)CN)c12 107174247 572415104 /nfs/dbraw/zinc/41/51/04/572415104.db2.gz NKVYPQJCIZPTKJ-UHFFFAOYSA-N 0 0 189.218 0.784 10 0 ACAERN CCCNC(=O)Cn1cnnc1C 238237495 572415195 /nfs/dbraw/zinc/41/51/95/572415195.db2.gz KMYCZKFYIKAXPF-UHFFFAOYSA-N 0 0 182.227 0.113 10 0 ACAERN CC(=O)N(C)C[C@@H](C)C(N)=S 44413479 572415256 /nfs/dbraw/zinc/41/52/56/572415256.db2.gz RGYMSDUGQLHLBH-RXMQYKEDSA-N 0 0 174.269 0.387 10 0 ACAERN CCCC[C@H](O)[C@H](O)COC(C)=O 238236324 572415425 /nfs/dbraw/zinc/41/54/25/572415425.db2.gz BCKMQSBSJDKEBH-DTWKUNHWSA-N 0 0 190.239 0.462 10 0 ACAERN CCC(CC)(CO)NC(C)=O 53070205 572415431 /nfs/dbraw/zinc/41/54/31/572415431.db2.gz UZIQTRWKSTYJBF-UHFFFAOYSA-N 0 0 159.229 0.674 10 0 ACAERN CC[C@@H](/C=C/CCO)CO 79275772 572415505 /nfs/dbraw/zinc/41/55/05/572415505.db2.gz FJFVJKVFGPDPPT-WGAJWPLOSA-N 0 0 144.214 0.944 10 0 ACAERN O=Cc1ccn(C=O)c1 79275639 572415553 /nfs/dbraw/zinc/41/55/53/572415553.db2.gz ZMFOSXKDEJZYGA-UHFFFAOYSA-N 0 0 123.111 0.339 10 0 ACAERN CCCC[C@@H](OC(=O)C=O)C(C)=O 238794460 572416281 /nfs/dbraw/zinc/41/62/81/572416281.db2.gz XJFJHHILHWLLRO-MRVPVSSYSA-N 0 0 186.207 0.876 10 0 ACAERN CC[NH+](CC)CC(=O)C(C)(C)O 238237368 572415760 /nfs/dbraw/zinc/41/57/60/572415760.db2.gz QMBNIXZMUIZKRI-UHFFFAOYSA-N 0 0 173.256 0.668 10 0 ACAERN CC[C@@H](O)C(=O)NC(C)(C)CF 308018621 572415913 /nfs/dbraw/zinc/41/59/13/572415913.db2.gz SFZBZAALNRMLSM-ZCFIWIBFSA-N 0 0 177.219 0.622 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]1NC(C)=O 238796461 572415929 /nfs/dbraw/zinc/41/59/29/572415929.db2.gz DPKHXSCHZHMOQL-RNFRBKRXSA-N 0 0 171.196 0.074 10 0 ACAERN C[C@@H]([NH2+]C[C@H](O)CO)c1ccoc1 87290472 572415935 /nfs/dbraw/zinc/41/59/35/572415935.db2.gz ZIPAZDYVNFXVPZ-APPZFPTMSA-N 0 0 185.223 0.283 10 0 ACAERN CCN(CC)C1=N[C@](C)(CO)CO1 238235934 572415948 /nfs/dbraw/zinc/41/59/48/572415948.db2.gz DDIYTZAFYPWSNZ-SECBINFHSA-N 0 0 186.255 0.465 10 0 ACAERN COC[C@@H](C)C(=O)OC[C@H](C)O 308018698 572415953 /nfs/dbraw/zinc/41/59/53/572415953.db2.gz SPYFAWPLGWELEP-RQJHMYQMSA-N 0 0 176.212 0.193 10 0 ACAERN CCC[C@H]1OCN[C@@H]1C(=O)OC 238236792 572416010 /nfs/dbraw/zinc/41/60/10/572416010.db2.gz HOBXSWADHVWSFG-RQJHMYQMSA-N 0 0 173.212 0.274 10 0 ACAERN C[P@](=O)([O-])/C=C\C[NH3+] 13742963 572416016 /nfs/dbraw/zinc/41/60/16/572416016.db2.gz FZCMREWADROMJN-RQOWECAXSA-N 0 0 135.103 0.359 10 0 in-vivo ACAERN C=CC(=O)NC1(CO)CCCCC1 53095603 572416053 /nfs/dbraw/zinc/41/60/53/572416053.db2.gz OCRKYVHZQDSOLT-UHFFFAOYSA-N 0 0 183.251 0.984 10 0 ACAERN C[C@H]([NH2+]C[C@@H](O)CO)c1ccoc1 87290473 572416081 /nfs/dbraw/zinc/41/60/81/572416081.db2.gz ZIPAZDYVNFXVPZ-IONNQARKSA-N 0 0 185.223 0.283 10 0 ACAERN CC1(C)C[C@@H](CC(N)=O)[C@@H]1CC(N)=O 238237332 572416083 /nfs/dbraw/zinc/41/60/83/572416083.db2.gz CFKBFXCEVQFPEY-RQJHMYQMSA-N 0 0 198.266 0.400 10 0 ACAERN C[C@H]([NH3+])Cc1ccc(C(=O)[O-])o1 44410909 572416084 /nfs/dbraw/zinc/41/60/84/572416084.db2.gz YKMRNPMHGXKHIL-YFKPBYRVSA-N 0 0 169.180 0.868 10 0 ACAERN CCCC[C@@H](OC)C(=O)CO 238794482 572416099 /nfs/dbraw/zinc/41/60/99/572416099.db2.gz KILLJJRTJQTRGT-MRVPVSSYSA-N 0 0 160.213 0.753 10 0 ACAERN CCCCNC(=O)c1nnc(N)o1 238235287 572416139 /nfs/dbraw/zinc/41/61/39/572416139.db2.gz YYJRDDKOCUYBKN-UHFFFAOYSA-N 0 0 184.199 0.182 10 0 ACAERN CCCC[C@@H](OC(C)=O)C(N)=O 238794468 572416213 /nfs/dbraw/zinc/41/62/13/572416213.db2.gz XKSHUUHXSOVFOI-SSDOTTSWSA-N 0 0 173.212 0.594 10 0 ACAERN C[C@@H]([NH2+]C[C@@H](O)CO)c1ccoc1 87290474 572416220 /nfs/dbraw/zinc/41/62/20/572416220.db2.gz ZIPAZDYVNFXVPZ-VXNVDRBHSA-N 0 0 185.223 0.283 10 0 ACAERN Cc1ccc(CN2CCC(=O)C2=O)o1 53038203 572416380 /nfs/dbraw/zinc/41/63/80/572416380.db2.gz BMSRRCLUQPHZHO-UHFFFAOYSA-N 0 0 193.202 0.889 10 0 ACAERN CCCNC(=O)N[C@@H](C)[C@@H](C)O 308018644 572416470 /nfs/dbraw/zinc/41/64/70/572416470.db2.gz SLWYTUNJIMMPLW-NKWVEPMBSA-N 0 0 174.244 0.465 10 0 ACAERN CCOC(=O)[C@@H]1NC(=O)[C@@H](CC)[C@@H]1C 238796560 572416476 /nfs/dbraw/zinc/41/64/76/572416476.db2.gz NOUCTFBAIUHBPE-BIIVOSGPSA-N 0 0 199.250 0.710 10 0 ACAERN C=CC(=O)NC1(CO)CCCC1 53067872 572416533 /nfs/dbraw/zinc/41/65/33/572416533.db2.gz SNNOHHGEYVOWFO-UHFFFAOYSA-N 0 0 169.224 0.594 10 0 ACAERN NC(=O)[C@@H](Cc1ccccc1)NO 117160892 572416669 /nfs/dbraw/zinc/41/66/69/572416669.db2.gz LVUPSOGGIHBSDP-MRVPVSSYSA-N 0 0 180.207 0.062 10 0 ACAERN CCC[C@@H](CC(=O)OC)NC(C)=O 238794906 572416693 /nfs/dbraw/zinc/41/66/93/572416693.db2.gz ISQYQRXOXSVNCP-QMMMGPOBSA-N 0 0 187.239 0.854 10 0 ACAERN CCC[C@H]1OC[C@@H](COC(N)=O)O1 238236886 572416699 /nfs/dbraw/zinc/41/66/99/572416699.db2.gz GXKRCXZBUYDIIX-BQBZGAKWSA-N 0 0 189.211 0.623 10 0 ACAERN CCCNC(=O)N[C@H](C)[C@H](C)O 308018646 572416720 /nfs/dbraw/zinc/41/67/20/572416720.db2.gz SLWYTUNJIMMPLW-RQJHMYQMSA-N 0 0 174.244 0.465 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]1[C@@H](O)CC 238796332 572416741 /nfs/dbraw/zinc/41/67/41/572416741.db2.gz MGNZJBRJPVSJJA-RNJXMRFFSA-N 0 0 172.224 0.957 10 0 ACAERN C[C@H]([NH2+]C[C@@](C)(O)CO)c1ccoc1 87290477 572416840 /nfs/dbraw/zinc/41/68/40/572416840.db2.gz QRACDONAJQYJBF-WCBMZHEXSA-N 0 0 199.250 0.674 10 0 ACAERN CCCC[C@@](O)(C[NH3+])CC(=O)[O-] 238796181 572416949 /nfs/dbraw/zinc/41/69/49/572416949.db2.gz BAMYJFUGFCWOHU-QMMMGPOBSA-N 0 0 175.228 0.341 10 0 ACAERN CCCC[C@H](O)[C@H](N)C(=O)OC 238236106 572416969 /nfs/dbraw/zinc/41/69/69/572416969.db2.gz PAWKPPKZEWQCTD-BQBZGAKWSA-N 0 0 175.228 0.038 10 0 ACAERN CCCNC(=O)N[C@@H](C)[C@H](C)O 308018643 572416985 /nfs/dbraw/zinc/41/69/85/572416985.db2.gz SLWYTUNJIMMPLW-BQBZGAKWSA-N 0 0 174.244 0.465 10 0 ACAERN CCC[C@H]1OCN[C@H]1C(=O)OC 238236802 572417199 /nfs/dbraw/zinc/41/71/99/572417199.db2.gz HOBXSWADHVWSFG-RNFRBKRXSA-N 0 0 173.212 0.274 10 0 ACAERN C[C@](C[NH3+])(CC(=O)[O-])c1ccoc1 87307936 572417271 /nfs/dbraw/zinc/41/72/71/572417271.db2.gz PQLOJEZJYBVLPO-SECBINFHSA-N 0 0 183.207 0.971 10 0 ACAERN COC[C@H](C)CC(=O)Nc1ncc[nH]1 87311748 572417291 /nfs/dbraw/zinc/41/72/91/572417291.db2.gz FSJRYWNDMLOTGC-SSDOTTSWSA-N 0 0 197.238 0.443 10 0 ACAERN CCOC(=O)[C@@H]1NC(=O)[C@H]1C(C)C 238796573 572417313 /nfs/dbraw/zinc/41/73/13/572417313.db2.gz MBRVLEWMUXGZDR-NKWVEPMBSA-N 0 0 185.223 0.320 10 0 ACAERN C[C@H]([NH2+]C[C@H](O)CO)c1ccoc1 87290471 572417315 /nfs/dbraw/zinc/41/73/15/572417315.db2.gz ZIPAZDYVNFXVPZ-CBAPKCEASA-N 0 0 185.223 0.283 10 0 ACAERN CCN(CC)C(=S)CNC(C)=O 238234201 572417876 /nfs/dbraw/zinc/41/78/76/572417876.db2.gz FETWEZCIWWIBEX-UHFFFAOYSA-N 0 0 188.296 0.792 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]1NC(C)=O 238796319 572417416 /nfs/dbraw/zinc/41/74/16/572417416.db2.gz DPKHXSCHZHMOQL-RQJHMYQMSA-N 0 0 171.196 0.074 10 0 ACAERN CCCc1c(C)[nH]c2nncn2c1=O 238236546 572417464 /nfs/dbraw/zinc/41/74/64/572417464.db2.gz LHTXZGGYQCOJDA-UHFFFAOYSA-N 0 0 192.222 0.679 10 0 ACAERN OCC1(n2cnnc2)CCCC1 53072704 572418142 /nfs/dbraw/zinc/41/81/42/572418142.db2.gz JXLOAGPDMACBDO-UHFFFAOYSA-N 0 0 167.212 0.540 10 0 ACAERN CCCSC[C@](C)(O)C(N)=O 238236482 572418143 /nfs/dbraw/zinc/41/81/43/572418143.db2.gz UECHKNLDNJKROH-ZETCQYMHSA-N 0 0 177.269 0.366 10 0 ACAERN CC[NH+](CC)CC(=O)CCCO 238237404 572417567 /nfs/dbraw/zinc/41/75/67/572417567.db2.gz JWPMCHCKIXKFSW-UHFFFAOYSA-N 0 0 173.256 0.670 10 0 ACAERN CCOC(=O)[C@@H]1C[N@H+](C)C=C1C(=O)[O-] 238796098 572417600 /nfs/dbraw/zinc/41/76/00/572417600.db2.gz SBPRORGPNLXIIA-SSDOTTSWSA-N 0 0 199.206 0.080 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]1CCO 238796450 572417884 /nfs/dbraw/zinc/41/78/84/572417884.db2.gz DWPQVUOBFQLKRJ-RNFRBKRXSA-N 0 0 158.197 0.568 10 0 ACAERN CC[C@H](O)C(=O)NC(C)(C)CF 308018620 572417704 /nfs/dbraw/zinc/41/77/04/572417704.db2.gz SFZBZAALNRMLSM-LURJTMIESA-N 0 0 177.219 0.622 10 0 ACAERN C[C@@H]([NH2+]C[C@](C)(O)CO)c1ccoc1 87290476 572417800 /nfs/dbraw/zinc/41/78/00/572417800.db2.gz QRACDONAJQYJBF-SCZZXKLOSA-N 0 0 199.250 0.674 10 0 ACAERN CCCCNC(=S)NCOC 238236019 572417829 /nfs/dbraw/zinc/41/78/29/572417829.db2.gz AGFCCAONQXSKNS-UHFFFAOYSA-N 0 0 176.285 0.855 10 0 ACAERN CCCC[C@@]1(CC)NC(=O)CNC1=O 238796335 572417840 /nfs/dbraw/zinc/41/78/40/572417840.db2.gz JPUDYLYUQKYOMM-SNVBAGLBSA-N 0 0 198.266 0.571 10 0 ACAERN COC[C@@H](O)C[NH2+][C@H](C)c1ccoc1 87290299 572417849 /nfs/dbraw/zinc/41/78/49/572417849.db2.gz CQDVXMUGHWALDH-SCZZXKLOSA-N 0 0 199.250 0.938 10 0 ACAERN CCC[C@H]1OC[C@H](COC(N)=O)O1 238236963 572417864 /nfs/dbraw/zinc/41/78/64/572417864.db2.gz GXKRCXZBUYDIIX-RQJHMYQMSA-N 0 0 189.211 0.623 10 0 ACAERN CNc1cc(NC)c(N)cc1N 79275172 572417906 /nfs/dbraw/zinc/41/79/06/572417906.db2.gz WHAZMYDUQGCWCL-UHFFFAOYSA-N 0 0 166.228 0.934 10 0 ACAERN COC[C@H]1C[C@@H](NC(=O)C(F)F)C1 714411874 572417910 /nfs/dbraw/zinc/41/79/10/572417910.db2.gz PRBVOSIDVCRXKX-OLQVQODUSA-N 0 0 193.193 0.793 10 0 ACAERN COC[C@@H](C)CC(=O)Nc1ncc[nH]1 87311747 572417919 /nfs/dbraw/zinc/41/79/19/572417919.db2.gz FSJRYWNDMLOTGC-ZETCQYMHSA-N 0 0 197.238 0.443 10 0 ACAERN CCOC(=O)[C@@H]1CNC(=O)[C@@H]1CC 238796110 572417953 /nfs/dbraw/zinc/41/79/53/572417953.db2.gz YCTSUZLGHDQQED-RNFRBKRXSA-N 0 0 185.223 0.322 10 0 ACAERN CCCC[C@H](C(=O)[O-])[C@@H](O)[C@@H](C)[NH3+] 238794534 572417987 /nfs/dbraw/zinc/41/79/87/572417987.db2.gz CZPBPPWNARBSJR-CSMHCCOUSA-N 0 0 189.255 0.586 10 0 ACAERN CCC(CC)(CO)NC#N 53070404 572418014 /nfs/dbraw/zinc/41/80/14/572418014.db2.gz NBKHPIWNGZFYDA-UHFFFAOYSA-N 0 0 142.202 0.608 10 0 ACAERN CC1(C)C[C@@H](CC(N)=O)[C@H]1CC(N)=O 238237345 572418030 /nfs/dbraw/zinc/41/80/30/572418030.db2.gz CFKBFXCEVQFPEY-RNFRBKRXSA-N 0 0 198.266 0.400 10 0 ACAERN Nc1ncn(COCC(F)(F)F)n1 236360480 572418084 /nfs/dbraw/zinc/41/80/84/572418084.db2.gz LZINJTUAJVGEAE-UHFFFAOYSA-N 0 0 196.132 0.397 10 0 ACAERN CCCNC(=O)N[C@H](C)[C@@H](C)O 308018645 572418105 /nfs/dbraw/zinc/41/81/05/572418105.db2.gz SLWYTUNJIMMPLW-RNFRBKRXSA-N 0 0 174.244 0.465 10 0 ACAERN CCCC[C@H](O)[C@H](O)CCOC 238236304 572418152 /nfs/dbraw/zinc/41/81/52/572418152.db2.gz GIVZPRMTHWMWJW-DTWKUNHWSA-N 0 0 176.256 0.935 10 0 ACAERN COC[C@H](C)C(=O)OC[C@H](C)O 308018686 572418178 /nfs/dbraw/zinc/41/81/78/572418178.db2.gz SPYFAWPLGWELEP-BQBZGAKWSA-N 0 0 176.212 0.193 10 0 ACAERN CCOC(=O)[C@@H]1NC(=O)[C@@H]1C(C)C 238796563 572418206 /nfs/dbraw/zinc/41/82/06/572418206.db2.gz MBRVLEWMUXGZDR-RNFRBKRXSA-N 0 0 185.223 0.320 10 0 ACAERN C[C@H]([NH2+]C[C@](C)(O)CO)c1ccoc1 87290475 572418235 /nfs/dbraw/zinc/41/82/35/572418235.db2.gz QRACDONAJQYJBF-WPRPVWTQSA-N 0 0 199.250 0.674 10 0 ACAERN COC[C@@H](O)C[NH2+][C@@H](C)c1ccoc1 87290298 572418318 /nfs/dbraw/zinc/41/83/18/572418318.db2.gz CQDVXMUGHWALDH-WPRPVWTQSA-N 0 0 199.250 0.938 10 0 ACAERN O=C1CNCc2nc3cc[nH]cc-3c21 76632180 572418740 /nfs/dbraw/zinc/41/87/40/572418740.db2.gz FEAVDBSOHIYPAK-UHFFFAOYSA-N 0 0 187.202 0.849 10 0 ACAERN C[C@H]([NH2+]C(CO)CO)c1ccoc1 87290415 572418339 /nfs/dbraw/zinc/41/83/39/572418339.db2.gz BTYQRHAKAQDMKC-ZETCQYMHSA-N 0 0 185.223 0.283 10 0 ACAERN O=C1C=CC(=O)N1C1(CO)CCCC1 53072688 572418372 /nfs/dbraw/zinc/41/83/72/572418372.db2.gz YPMUTVDFZPJIQS-UHFFFAOYSA-N 0 0 195.218 0.217 10 0 ACAERN CCOC(=O)C(F)=C(C)N 197202778 572418441 /nfs/dbraw/zinc/41/84/41/572418441.db2.gz BVMJEDSHLPEHKF-PLNGDYQASA-N 0 0 147.149 0.709 10 0 ACAERN CCCC[C@]1(CC)C(=O)NN=C1N 238796308 572418450 /nfs/dbraw/zinc/41/84/50/572418450.db2.gz YTALZFGTFQVYSC-VIFPVBQESA-N 0 0 183.255 0.975 10 0 ACAERN COC[C@@H](C)C(=O)OC[C@@H](C)O 308018694 572418462 /nfs/dbraw/zinc/41/84/62/572418462.db2.gz SPYFAWPLGWELEP-RNFRBKRXSA-N 0 0 176.212 0.193 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]1CCCO 238796449 572418546 /nfs/dbraw/zinc/41/85/46/572418546.db2.gz KSLNGIJBMHSLKO-HTQZYQBOSA-N 0 0 172.224 0.958 10 0 ACAERN CCCC[C@@]1(CC)NCC(=O)NC1=O 238796337 572418552 /nfs/dbraw/zinc/41/85/52/572418552.db2.gz KILUSYFVJCEDMZ-SNVBAGLBSA-N 0 0 198.266 0.571 10 0 ACAERN CCCC[C@@]1(CC)NC(=O)N(N)C1=O 238796336 572418610 /nfs/dbraw/zinc/41/86/10/572418610.db2.gz PCUUVRZZQDWKEM-SECBINFHSA-N 0 0 199.254 0.751 10 0 ACAERN CCCSC[C@@](C)(O)C(N)=O 238235895 572418696 /nfs/dbraw/zinc/41/86/96/572418696.db2.gz UECHKNLDNJKROH-SSDOTTSWSA-N 0 0 177.269 0.366 10 0 ACAERN CCCCC1(CC)C(=O)NCNC1=O 238237841 572418698 /nfs/dbraw/zinc/41/86/98/572418698.db2.gz AGCVQRGLQDYEBG-UHFFFAOYSA-N 0 0 198.266 0.777 10 0 ACAERN C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](O)C(C)(C)C1 76632205 572418862 /nfs/dbraw/zinc/41/88/62/572418862.db2.gz VOMYWETVOXYFBQ-RQJHMYQMSA-N 0 0 187.239 0.020 10 0 ACAERN CN1CC[C@H](CC(=O)[O-])[N@H+](C)CC1 76631719 572418874 /nfs/dbraw/zinc/41/88/74/572418874.db2.gz AFPDUMMMTZOQPU-MRVPVSSYSA-N 0 0 186.255 0.097 10 0 ACAERN CC[NH+](CC)CCC(=O)C(=O)[O-] 238238317 572418920 /nfs/dbraw/zinc/41/89/20/572418920.db2.gz AQEMPPSZPFLRDN-UHFFFAOYSA-N 0 0 173.212 0.372 10 0 ACAERN COC[C@H](C)n1ccnc1C(N)=S 87343762 572418925 /nfs/dbraw/zinc/41/89/25/572418925.db2.gz OKPQHVOWQCAEPF-LURJTMIESA-N 0 0 199.279 0.725 10 0 ACAERN CC[C@@H](C)[C@@H](OC(C)=O)C(N)=O 238796850 572418964 /nfs/dbraw/zinc/41/89/64/572418964.db2.gz CEMOLGXRTKVYIW-IYSWYEEDSA-N 0 0 173.212 0.450 10 0 ACAERN CCCCOc1cc(=O)[nH]c(=O)n1C 238237879 572419007 /nfs/dbraw/zinc/41/90/07/572419007.db2.gz FDVZRFYKSPSMAZ-UHFFFAOYSA-N 0 0 198.222 0.253 10 0 ACAERN C/C=C\C(=O)OCCO 71602699 572419012 /nfs/dbraw/zinc/41/90/12/572419012.db2.gz UBYWYEGPDNYPHZ-IHWYPQMZSA-N 0 0 130.143 0.098 10 0 ACAERN COC(=O)C(C)(C)n1cc(N)nc1C 117145702 572419055 /nfs/dbraw/zinc/41/90/55/572419055.db2.gz VGIBYCQLSILQBR-UHFFFAOYSA-N 0 0 197.238 0.682 10 0 ACAERN C/C=C/C(=O)NCC(OC)OC 87333715 572419073 /nfs/dbraw/zinc/41/90/73/572419073.db2.gz VYKSOZQUNXPGNJ-SNAWJCMRSA-N 0 0 173.212 0.298 10 0 ACAERN CCCC[C@H](CC(=O)[O-])[C@@H](O)C[NH3+] 238797381 572419107 /nfs/dbraw/zinc/41/91/07/572419107.db2.gz ZNFYPAGFIVXPSQ-SFYZADRCSA-N 0 0 189.255 0.587 10 0 ACAERN CCOC(=O)[C@H](C(N)=O)c1ccco1 238798079 572419167 /nfs/dbraw/zinc/41/91/67/572419167.db2.gz QHVZVNMBHOREPR-ZETCQYMHSA-N 0 0 197.190 0.412 10 0 ACAERN C[C@@H](CCCO)Nc1ncc(N)cn1 87344764 572419208 /nfs/dbraw/zinc/41/92/08/572419208.db2.gz LUBDQASXJLOHKW-ZETCQYMHSA-N 0 0 196.254 0.632 10 0 ACAERN CCOC(=O)[C@@]1(NC=O)C[C@@H]1C 238797850 572419261 /nfs/dbraw/zinc/41/92/61/572419261.db2.gz CAQKXBGFZJHACN-POYBYMJQSA-N 0 0 171.196 0.074 10 0 ACAERN CCOCCn1ccnc1C(N)=S 87343491 572419288 /nfs/dbraw/zinc/41/92/88/572419288.db2.gz SWJLLJLKAHOCHM-UHFFFAOYSA-N 0 0 199.279 0.554 10 0 ACAERN OC/C=C1\CSC[C@H]1O 207025891 572419292 /nfs/dbraw/zinc/41/92/92/572419292.db2.gz TUSPLVOBYDFYDE-LPJWJBIBSA-N 0 0 146.211 0.013 10 0 ACAERN Nc1nc(NCCCCCCO)n[nH]1 236363626 572419304 /nfs/dbraw/zinc/41/93/04/572419304.db2.gz FTYTUAPBPCMXPC-UHFFFAOYSA-N 0 0 199.258 0.352 10 0 ACAERN CCOC(=O)[C@H]1C(=O)NC[C@H]1CC 238796903 572419305 /nfs/dbraw/zinc/41/93/05/572419305.db2.gz JEIKWVPIKFCBGX-RNFRBKRXSA-N 0 0 185.223 0.322 10 0 ACAERN CCOC(=O)[C@@]1(NC=O)C[C@H]1C 238797854 572419335 /nfs/dbraw/zinc/41/93/35/572419335.db2.gz CAQKXBGFZJHACN-HTRCEHHLSA-N 0 0 171.196 0.074 10 0 ACAERN CCOC(=O)[C@@]1(C(N)=O)CCC[C@H]1C 238797596 572419376 /nfs/dbraw/zinc/41/93/76/572419376.db2.gz MEZUHQFXMUVNEP-XCBNKYQSSA-N 0 0 199.250 0.841 10 0 ACAERN C[N@@H+]1CCCC[C@@H](O)[C@@H]1CC(=O)[O-] 76632235 572419459 /nfs/dbraw/zinc/41/94/59/572419459.db2.gz YTUKOBZCAZAHHD-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN CC[C@@](C)(O)COC 53173314 572419565 /nfs/dbraw/zinc/41/95/65/572419565.db2.gz DNZJBKSXLSDWCX-ZCFIWIBFSA-N 0 0 118.176 0.794 10 0 ACAERN CCOC(=O)[C@@]1(CO)CC1(C)C 238797760 572419621 /nfs/dbraw/zinc/41/96/21/572419621.db2.gz AFWAPXLJULOCEO-VIFPVBQESA-N 0 0 172.224 0.958 10 0 ACAERN CCOC(=O)[C@@]1(CC)CCC(=O)NC1 238797730 572419670 /nfs/dbraw/zinc/41/96/70/572419670.db2.gz ROCCLNBPQIROOR-JTQLQIEISA-N 0 0 199.250 0.856 10 0 ACAERN CCOC(=O)[C@@]1(C(C)C)COCN1 238797574 572419680 /nfs/dbraw/zinc/41/96/80/572419680.db2.gz KAAGKIITAPHXPR-VIFPVBQESA-N 0 0 187.239 0.522 10 0 ACAERN O=C1CNCc2[nH]c3ncccc3c21 76632184 572419683 /nfs/dbraw/zinc/41/96/83/572419683.db2.gz WVOBNSQCMGKMHA-UHFFFAOYSA-N 0 0 187.202 0.849 10 0 ACAERN O=C1CNCc2[nH]c3cnccc3c21 76632176 572419691 /nfs/dbraw/zinc/41/96/91/572419691.db2.gz VZTGMMIYDAMZJS-UHFFFAOYSA-N 0 0 187.202 0.849 10 0 ACAERN CCOC(=O)[C@@](C)(CC)C(N)=O 238797290 572419703 /nfs/dbraw/zinc/41/97/03/572419703.db2.gz ANGLGFRPBWXPQO-QMMMGPOBSA-N 0 0 173.212 0.451 10 0 ACAERN CCCS[C@@H]1NC(=O)[C@@H]1[C@@H](C)O 238237733 572419786 /nfs/dbraw/zinc/41/97/86/572419786.db2.gz KSYNYMJWMZETNA-CHKWXVPMSA-N 0 0 189.280 0.583 10 0 ACAERN CCOC(=O)[C@@](C)(CO)[C@H](C)OC 238797369 572419864 /nfs/dbraw/zinc/41/98/64/572419864.db2.gz OSICBKYMOFUYNH-CBAPKCEASA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)[C@@H]1N[C@@H](C(C)C)CO1 238796626 572419899 /nfs/dbraw/zinc/41/98/99/572419899.db2.gz PGRPFGGWNISQQO-HTQZYQBOSA-N 0 0 187.239 0.520 10 0 ACAERN OCCCc1nc(-c2ncc[nH]2)no1 87344586 572419973 /nfs/dbraw/zinc/41/99/73/572419973.db2.gz WJKZMKNOHYOTLG-UHFFFAOYSA-N 0 0 194.194 0.385 10 0 ACAERN C/C=C/[C@@H]1C[C@]1(N)C(=O)OCC 238797809 572419988 /nfs/dbraw/zinc/41/99/88/572419988.db2.gz DBDCSPBTWDMCRW-GHVFMDICSA-N 0 0 169.224 0.843 10 0 ACAERN COC(C)(C)/C=C1\CC(=O)NC1=O 319127724 572420017 /nfs/dbraw/zinc/42/00/17/572420017.db2.gz VOVLJDYFXHPMJF-AATRIKPKSA-N 0 0 183.207 0.384 10 0 ACAERN CCNC(=O)N(C)C(=O)c1cn[nH]c1 238237798 572420133 /nfs/dbraw/zinc/42/01/33/572420133.db2.gz JCUIAVBTHGYFKJ-UHFFFAOYSA-N 0 0 196.210 0.211 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H](O)C(C)(C)C1 76632200 572420141 /nfs/dbraw/zinc/42/01/41/572420141.db2.gz VOMYWETVOXYFBQ-BQBZGAKWSA-N 0 0 187.239 0.020 10 0 ACAERN O=Cc1n[nH]c2c1C[S@](=O)CC2 76628452 572420158 /nfs/dbraw/zinc/42/01/58/572420158.db2.gz QSLGLWPPTJGOJS-LBPRGKRZSA-N 0 0 184.220 0.027 10 0 ACAERN CCOC(=O)[C@H]1C(=O)NC[C@@H]1CC 238796791 572420223 /nfs/dbraw/zinc/42/02/23/572420223.db2.gz JEIKWVPIKFCBGX-NKWVEPMBSA-N 0 0 185.223 0.322 10 0 ACAERN CCCC[C@H](OC(C)=O)C(N)=O 238237679 572420272 /nfs/dbraw/zinc/42/02/72/572420272.db2.gz XKSHUUHXSOVFOI-ZETCQYMHSA-N 0 0 173.212 0.594 10 0 ACAERN CC[C@@H](C)[C@H](N)c1nnc(CNC)o1 238797988 572420276 /nfs/dbraw/zinc/42/02/76/572420276.db2.gz RGIQORNIZJZDSL-SVRRBLITSA-N 0 0 198.270 0.835 10 0 ACAERN C=CN(C=O)C(=O)NCCC 238237639 572420280 /nfs/dbraw/zinc/42/02/80/572420280.db2.gz XJWMOZWFQKPRLJ-UHFFFAOYSA-N 0 0 156.185 0.708 10 0 ACAERN C/C=C/C(=O)N[C@H](C)C(OC)OC 87333811 572420466 /nfs/dbraw/zinc/42/04/66/572420466.db2.gz WCUNXOGWVURAPX-WEWAHIQMSA-N 0 0 187.239 0.686 10 0 ACAERN Nc1ccc(=O)n(COCC2CC2)c1 236362777 572420482 /nfs/dbraw/zinc/42/04/82/572420482.db2.gz ZRZXQWDNEKPYQG-UHFFFAOYSA-N 0 0 194.234 0.815 10 0 ACAERN CN1N=C2CSCC(=O)C2C1=O 76628399 572420485 /nfs/dbraw/zinc/42/04/85/572420485.db2.gz MKECUVPUYQURBE-UHFFFAOYSA-N 0 0 184.220 0.555 10 0 ACAERN CCCCNC(=O)n1ccnn1 238235472 572420524 /nfs/dbraw/zinc/42/05/24/572420524.db2.gz GJCFLITZCCFEKI-UHFFFAOYSA-N 0 0 168.200 0.636 10 0 ACAERN COCC/C=C\[C@@H](C)O 214669461 572420557 /nfs/dbraw/zinc/42/05/57/572420557.db2.gz HJBUEVJZXUOLAH-YSCPKTQFSA-N 0 0 130.187 0.960 10 0 ACAERN CCOC(=O)[C@@H]1N[C@H](C(C)C)CO1 238796653 572420577 /nfs/dbraw/zinc/42/05/77/572420577.db2.gz PGRPFGGWNISQQO-JGVFFNPUSA-N 0 0 187.239 0.520 10 0 ACAERN CN[C@@H](C)c1nnc(NC2CC2)o1 234440191 572420582 /nfs/dbraw/zinc/42/05/82/572420582.db2.gz MXHCOOCYOASILL-YFKPBYRVSA-N 0 0 182.227 0.924 10 0 ACAERN CC[C@@H](C)[C@@H]1OCCN1CCO 238797097 572420602 /nfs/dbraw/zinc/42/06/02/572420602.db2.gz FDHREDQXILFZST-BDAKNGLRSA-N 0 0 173.256 0.683 10 0 ACAERN CC(C)OC[C@@H](O)c1ncc[nH]1 87340343 572420664 /nfs/dbraw/zinc/42/06/64/572420664.db2.gz VEVOVYHNNARAPM-SSDOTTSWSA-N 0 0 170.212 0.868 10 0 ACAERN CC[C@@H](C)[C@H](N)c1nnc(C=O)o1 238797983 572420699 /nfs/dbraw/zinc/42/06/99/572420699.db2.gz RFEMXNXXYFAQAK-VDTYLAMSSA-N 0 0 183.211 0.928 10 0 ACAERN O=Cc1n[nH]c2c1C[S@@](=O)CC2 76628455 572420752 /nfs/dbraw/zinc/42/07/52/572420752.db2.gz QSLGLWPPTJGOJS-GFCCVEGCSA-N 0 0 184.220 0.027 10 0 ACAERN COC(=O)[C@H](C)C[C@@H](C)C(N)=O 238798689 572420766 /nfs/dbraw/zinc/42/07/66/572420766.db2.gz VWKWVMCBJVXZJI-PHDIDXHHSA-N 0 0 173.212 0.307 10 0 ACAERN CC[C@@H](C)[C@H](CO)OC(C)=O 238797704 572420823 /nfs/dbraw/zinc/42/08/23/572420823.db2.gz XUNDSUKPHGHBEM-SVRRBLITSA-N 0 0 160.213 0.957 10 0 ACAERN CC(=O)OCCCC/C=C/C(N)=O 308018794 572420871 /nfs/dbraw/zinc/42/08/71/572420871.db2.gz IHMPPLMQLKIOLN-GQCTYLIASA-N 0 0 185.223 0.761 10 0 ACAERN CCOC(=O)[C@@]1(NC=O)C[C@@H]1CC 238797852 572420876 /nfs/dbraw/zinc/42/08/76/572420876.db2.gz VDBCTWWJSNZJIE-IONNQARKSA-N 0 0 185.223 0.464 10 0 ACAERN C[N@@H+]1CCCC[C@H](O)[C@@H]1CC(=O)[O-] 76632232 572420966 /nfs/dbraw/zinc/42/09/66/572420966.db2.gz YTUKOBZCAZAHHD-YUMQZZPRSA-N 0 0 187.239 0.306 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(CC)(CO)CO 238796726 572420990 /nfs/dbraw/zinc/42/09/90/572420990.db2.gz CEHOMZJRMOYPRY-RKDXNWHRSA-N 0 0 190.283 0.774 10 0 ACAERN CCOC(=O)[C@@]1(NC=O)C[C@H]1CC 238797856 572421013 /nfs/dbraw/zinc/42/10/13/572421013.db2.gz VDBCTWWJSNZJIE-VXNVDRBHSA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)OC[C@H](O)c1ncc[nH]1 87340341 572421074 /nfs/dbraw/zinc/42/10/74/572421074.db2.gz VEVOVYHNNARAPM-ZETCQYMHSA-N 0 0 170.212 0.868 10 0 ACAERN CCOC(=O)[C@@]1(NC(C)=O)CCN=N1 238797847 572421076 /nfs/dbraw/zinc/42/10/76/572421076.db2.gz DGAJWCZFCCKOAW-MRVPVSSYSA-N 0 0 199.210 0.238 10 0 ACAERN Nc1cn(COCC2CC2)ccc1=O 236361700 572421096 /nfs/dbraw/zinc/42/10/96/572421096.db2.gz FSEFFXYZXORJMK-UHFFFAOYSA-N 0 0 194.234 0.815 10 0 ACAERN CC[C@H](O)[NH2+][C@@H](C(=O)[O-])[C@H](C)CC 238796688 572421133 /nfs/dbraw/zinc/42/11/33/572421133.db2.gz RCUWWNJUGNXFMC-GJMOJQLCSA-N 0 0 189.255 0.804 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(C)(CO)CO 238796722 572421147 /nfs/dbraw/zinc/42/11/47/572421147.db2.gz SYLCZDIKWPSCNG-HTQZYQBOSA-N 0 0 176.256 0.384 10 0 ACAERN O=Cc1n[nH]c2c1CC[S@@](=O)C2 76628424 572421148 /nfs/dbraw/zinc/42/11/48/572421148.db2.gz KXRWJQQENLWNKV-LBPRGKRZSA-N 0 0 184.220 0.027 10 0 ACAERN CC[C@](C)(O)COC 53173313 572422763 /nfs/dbraw/zinc/42/27/63/572422763.db2.gz DNZJBKSXLSDWCX-LURJTMIESA-N 0 0 118.176 0.794 10 0 ACAERN C[N@@H+]1CCC[C@H](CC(=O)[O-])[C@H](O)C1 76632238 572421180 /nfs/dbraw/zinc/42/11/80/572421180.db2.gz FPEJFYRKYNQLAT-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN CCOC(=O)[C@@](CC)(CO)C(C)=O 238797475 572421187 /nfs/dbraw/zinc/42/11/87/572421187.db2.gz QOROXYHZTREDSD-VIFPVBQESA-N 0 0 188.223 0.527 10 0 ACAERN C/C=C/C(=O)N[C@@H](C)C(OC)OC 87333809 572421257 /nfs/dbraw/zinc/42/12/57/572421257.db2.gz WCUNXOGWVURAPX-XPPMVYLVSA-N 0 0 187.239 0.686 10 0 ACAERN C[N@@H+]1CCCCC[C@@H]1[C@H](N)C(=O)[O-] 76631713 572421288 /nfs/dbraw/zinc/42/12/88/572421288.db2.gz MUHOQYONMRQACR-SFYZADRCSA-N 0 0 186.255 0.273 10 0 ACAERN O=c1ccnc(Cc2cccnc2)[nH]1 53130050 572421293 /nfs/dbraw/zinc/42/12/93/572421293.db2.gz NDSOSIAPHKRCJO-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN COCCCn1ccnc1C(N)=S 87343462 572421489 /nfs/dbraw/zinc/42/14/89/572421489.db2.gz OKKISYCCALWDLP-UHFFFAOYSA-N 0 0 199.279 0.554 10 0 ACAERN C[N@@H+]1CCC[C@@H](CC(=O)[O-])[C@H](O)C1 76632242 572421502 /nfs/dbraw/zinc/42/15/02/572421502.db2.gz FPEJFYRKYNQLAT-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN CCOC(=O)[C@@]1(NC=O)C[C@@H]1C(C)C 238797851 572421509 /nfs/dbraw/zinc/42/15/09/572421509.db2.gz QWLWMBFPRRJFAG-PSASIEDQSA-N 0 0 199.250 0.710 10 0 ACAERN CCC(CC)[C@@H](NN)c1nnnn1C 687938516 572421564 /nfs/dbraw/zinc/42/15/64/572421564.db2.gz LOBAHLYTSYVLAF-SSDOTTSWSA-N 0 0 198.274 0.151 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@H](CO)O1 238796019 572423882 /nfs/dbraw/zinc/42/38/82/572423882.db2.gz FBEUETTZRBIHNX-RQJHMYQMSA-N 0 0 174.196 0.089 10 0 ACAERN CCC(CC)[C@H](NN)c1nnnn1C 687938517 572421618 /nfs/dbraw/zinc/42/16/18/572421618.db2.gz LOBAHLYTSYVLAF-ZETCQYMHSA-N 0 0 198.274 0.151 10 0 ACAERN CCOC(=O)[C@@]1(C(N)=O)C[C@H]1C 238797604 572421625 /nfs/dbraw/zinc/42/16/25/572421625.db2.gz ACGSOPRNYVHDCV-XRGYYRRGSA-N 0 0 171.196 0.061 10 0 ACAERN CCOC(=O)[C@@](C)(O)c1cccn1C 238797459 572421644 /nfs/dbraw/zinc/42/16/44/572421644.db2.gz ADPVDLUZYNTJTB-JTQLQIEISA-N 0 0 197.234 0.796 10 0 ACAERN CCCC[C@H](CC(=O)[O-])[C@H](O)C[NH3+] 238797383 572421654 /nfs/dbraw/zinc/42/16/54/572421654.db2.gz ZNFYPAGFIVXPSQ-HTQZYQBOSA-N 0 0 189.255 0.587 10 0 ACAERN C=CC(=O)N[C@@H](C)CCCO 87358981 572423884 /nfs/dbraw/zinc/42/38/84/572423884.db2.gz PNTGWEYRESROHN-ZETCQYMHSA-N 0 0 157.213 0.450 10 0 ACAERN C[C@@H]1CC[N@H+](C)[C@H](C(=O)[O-])[C@H](O)C1 76632212 572421697 /nfs/dbraw/zinc/42/16/97/572421697.db2.gz VINNLJWUDCMNDF-PRJMDXOYSA-N 0 0 187.239 0.162 10 0 ACAERN CCOC(=O)[C@@]1(C(N)=O)C[C@@H]1C 238797602 572421698 /nfs/dbraw/zinc/42/16/98/572421698.db2.gz ACGSOPRNYVHDCV-XNCJUZBTSA-N 0 0 171.196 0.061 10 0 ACAERN CCOC(=O)[C@@H]1NCO[C@H]1C(C)C 238796606 572421732 /nfs/dbraw/zinc/42/17/32/572421732.db2.gz VIIGKCGWHBUZNY-SFYZADRCSA-N 0 0 187.239 0.520 10 0 ACAERN CCOC(=O)[C@@](C)(CO)[C@@H](C)OC 238797368 572421743 /nfs/dbraw/zinc/42/17/43/572421743.db2.gz OSICBKYMOFUYNH-APPZFPTMSA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)[C@@]1(C(N)=O)CCC[C@@H]1C 238797592 572421752 /nfs/dbraw/zinc/42/17/52/572421752.db2.gz MEZUHQFXMUVNEP-XVKPBYJWSA-N 0 0 199.250 0.841 10 0 ACAERN CCOC(=O)[C@@]1(NC=O)C[C@H]1C(C)C 238797855 572421754 /nfs/dbraw/zinc/42/17/54/572421754.db2.gz QWLWMBFPRRJFAG-WCBMZHEXSA-N 0 0 199.250 0.710 10 0 ACAERN COCCn1ccnc1C(N)=S 87343529 572421774 /nfs/dbraw/zinc/42/17/74/572421774.db2.gz DOXUDVLZRATVPP-UHFFFAOYSA-N 0 0 185.252 0.164 10 0 ACAERN CCOC(=O)[C@@]1(NC=O)CC1(C)C 238797849 572421775 /nfs/dbraw/zinc/42/17/75/572421775.db2.gz DBDJBRFENIXKHB-VIFPVBQESA-N 0 0 185.223 0.464 10 0 ACAERN CCOC(=O)[C@@](C)(N)Cc1ccc[nH]1 238797413 572421779 /nfs/dbraw/zinc/42/17/79/572421779.db2.gz AXBVGDZBBQYDET-JTQLQIEISA-N 0 0 196.250 0.838 10 0 ACAERN CCOC(=O)[C@@](F)(CC)CO 238797501 572421800 /nfs/dbraw/zinc/42/18/00/572421800.db2.gz GYCRJNYRDWIETM-SSDOTTSWSA-N 0 0 164.176 0.660 10 0 ACAERN CCCOC[C@@H](O)c1ncc[nH]1 87340339 572421844 /nfs/dbraw/zinc/42/18/44/572421844.db2.gz YJCXGBGAOLLYPM-SSDOTTSWSA-N 0 0 170.212 0.870 10 0 ACAERN CC[C@@H](C)[C@H](N)c1nnc(CO)o1 238797990 572421864 /nfs/dbraw/zinc/42/18/64/572421864.db2.gz FCYVDHKDLTVAJU-VDTYLAMSSA-N 0 0 185.227 0.608 10 0 ACAERN C[N@@H+]1CCCCC[C@H]1[C@H](N)C(=O)[O-] 76631716 572421869 /nfs/dbraw/zinc/42/18/69/572421869.db2.gz MUHOQYONMRQACR-YUMQZZPRSA-N 0 0 186.255 0.273 10 0 ACAERN CCOC(=O)[C@@H]1NCO[C@@H]1C(C)C 238796603 572421899 /nfs/dbraw/zinc/42/18/99/572421899.db2.gz VIIGKCGWHBUZNY-HTQZYQBOSA-N 0 0 187.239 0.520 10 0 ACAERN O=C1CNCc2[nH]c3cccnc3c21 76632181 572421912 /nfs/dbraw/zinc/42/19/12/572421912.db2.gz HMEPXPZQIPHVTQ-UHFFFAOYSA-N 0 0 187.202 0.849 10 0 ACAERN C[C@H]1[C@@H](C(=O)[O-])[C@H](O)C[C@@H](C)[N@H+]1C 76632223 572421935 /nfs/dbraw/zinc/42/19/35/572421935.db2.gz LUXWSMFBFCJLMU-ULAWRXDQSA-N 0 0 187.239 0.161 10 0 ACAERN CN1CC[C@@H](CC(=O)[O-])[N@H+](C)CC1 76631721 572421975 /nfs/dbraw/zinc/42/19/75/572421975.db2.gz AFPDUMMMTZOQPU-QMMMGPOBSA-N 0 0 186.255 0.097 10 0 ACAERN NC(=S)c1nccn1CCCCO 87343608 572422024 /nfs/dbraw/zinc/42/20/24/572422024.db2.gz VLZFJEFBTLGZGF-UHFFFAOYSA-N 0 0 199.279 0.290 10 0 ACAERN Cn1cccc1-c1ncc(C[NH3+])cn1 76633050 572422520 /nfs/dbraw/zinc/42/25/20/572422520.db2.gz BBRQBEYWZGGANL-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN C[C@H]([NH3+])Cc1cccc(C(=O)[O-])c1N 44461320 572422048 /nfs/dbraw/zinc/42/20/48/572422048.db2.gz SVWNPZZZBMCLHJ-LURJTMIESA-N 0 0 194.234 0.857 10 0 ACAERN CCS[C@@H]1[C@@H](O)OCCN1C 196624297 572423894 /nfs/dbraw/zinc/42/38/94/572423894.db2.gz HKMJSUAITKTDPG-RQJHMYQMSA-N 0 0 177.269 0.346 10 0 ACAERN CCOC(=O)c1cc(C[C@@H](C)O)on1 117173208 572422144 /nfs/dbraw/zinc/42/21/44/572422144.db2.gz VUIAVLQLYBQJSU-ZCFIWIBFSA-N 0 0 199.206 0.775 10 0 ACAERN CCOC(=O)[C@H](C)C[C@@H](C)O 238798155 572423897 /nfs/dbraw/zinc/42/38/97/572423897.db2.gz PLEQDFVPZNCWGT-RNFRBKRXSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@H](CCCO)Nc1ncc(N)cn1 87344767 572422190 /nfs/dbraw/zinc/42/21/90/572422190.db2.gz LUBDQASXJLOHKW-SSDOTTSWSA-N 0 0 196.254 0.632 10 0 ACAERN C[C@H]([NH3+])Cc1ccc(C(=O)[O-])cc1O 44461755 572422217 /nfs/dbraw/zinc/42/22/17/572422217.db2.gz GFKQJPNEYPSXJV-LURJTMIESA-N 0 0 195.218 0.980 10 0 ACAERN O=C1CCO[C@@H]2CC[S@](=O)C[C@H]12 76633138 572422401 /nfs/dbraw/zinc/42/24/01/572422401.db2.gz CGUIUYOGNSQZGL-SLOVDRIHSA-N 0 0 188.248 0.113 10 0 ACAERN CC[C@@H](C)[C@H](O)C(C)(CO)CO 238798204 572422411 /nfs/dbraw/zinc/42/24/11/572422411.db2.gz SYLCZDIKWPSCNG-SFYZADRCSA-N 0 0 176.256 0.384 10 0 ACAERN O=C1CCOC[C@@]12CC[S@@](=O)C2 76633105 572422457 /nfs/dbraw/zinc/42/24/57/572422457.db2.gz JTGUZKFHENMOBS-PELKAZGASA-N 0 0 188.248 0.115 10 0 ACAERN CCOCc1nnc2ccc(N)cn12 53146381 572422595 /nfs/dbraw/zinc/42/25/95/572422595.db2.gz KLYOELISTDPKNX-UHFFFAOYSA-N 0 0 192.222 0.848 10 0 ACAERN [NH3+]C[C@H]1CCC[C@@](O)(CC(=O)[O-])C1 76632372 572422610 /nfs/dbraw/zinc/42/26/10/572422610.db2.gz RKCSDKKZXAPHEA-CBAPKCEASA-N 0 0 187.239 0.341 10 0 ACAERN CC[C@@H](C)[C@H]1OCCN1CCO 238798330 572422631 /nfs/dbraw/zinc/42/26/31/572422631.db2.gz FDHREDQXILFZST-RKDXNWHRSA-N 0 0 173.256 0.683 10 0 ACAERN O=C1CNCc2[nH]c3ncncc3c21 76632873 572422635 /nfs/dbraw/zinc/42/26/35/572422635.db2.gz DCFRXDZSAWMFIO-UHFFFAOYSA-N 0 0 188.190 0.244 10 0 ACAERN COC[C@@H](C)n1ccnc1C(N)=S 87343765 572422643 /nfs/dbraw/zinc/42/26/43/572422643.db2.gz OKPQHVOWQCAEPF-ZCFIWIBFSA-N 0 0 199.279 0.725 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@]12CCSC2 76632539 572422703 /nfs/dbraw/zinc/42/27/03/572422703.db2.gz KAJMEJMQYNJGGL-POYBYMJQSA-N 0 0 187.264 0.556 10 0 ACAERN CCOC(=O)c1cc(C[C@H](C)O)on1 117173210 572422719 /nfs/dbraw/zinc/42/27/19/572422719.db2.gz VUIAVLQLYBQJSU-LURJTMIESA-N 0 0 199.206 0.775 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CC[C@@]12CCSC2 76632542 572422721 /nfs/dbraw/zinc/42/27/21/572422721.db2.gz KAJMEJMQYNJGGL-SVRRBLITSA-N 0 0 187.264 0.556 10 0 ACAERN COCCON[C@@H]1CC[C@@H]2C[C@@H]21 308018317 572422725 /nfs/dbraw/zinc/42/27/25/572422725.db2.gz SOAWPTOQLGUJNZ-HRDYMLBCSA-N 0 0 171.240 0.953 10 0 ACAERN C[C@@H]1C[C@H](O)[C@H](CC(=O)[O-])C[N@@H+]1C 76632260 572422771 /nfs/dbraw/zinc/42/27/71/572422771.db2.gz MDVFJSXRADXYQK-PRJMDXOYSA-N 0 0 187.239 0.162 10 0 ACAERN CC[C@@H](C)[C@H]1NC(=O)C[C@@H]1OC(C)=O 238798300 572422833 /nfs/dbraw/zinc/42/28/33/572422833.db2.gz SSEFRGCMPLODKQ-KDILMLJESA-N 0 0 199.250 0.853 10 0 ACAERN C[N@@H+]1CC[C@H](CCC(=O)[O-])[C@H](O)C1 76632275 572422852 /nfs/dbraw/zinc/42/28/52/572422852.db2.gz NYPOHNVQVRAVSE-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN Cn1cc(-c2cncnc2)cc1C[NH3+] 76633052 572422883 /nfs/dbraw/zinc/42/28/83/572422883.db2.gz IDMFEPFMZFJRGH-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN CCCOC[C@H](O)c1ncc[nH]1 87340337 572422893 /nfs/dbraw/zinc/42/28/93/572422893.db2.gz YJCXGBGAOLLYPM-ZETCQYMHSA-N 0 0 170.212 0.870 10 0 ACAERN O=C1CNCc2[nH]c3cncnc3c21 76632871 572422899 /nfs/dbraw/zinc/42/28/99/572422899.db2.gz GETCMLRFSGPPIL-UHFFFAOYSA-N 0 0 188.190 0.244 10 0 ACAERN Cc1cccc2c1C[C@H](O)[C@@H]2[NH3+] 208756849 572422924 /nfs/dbraw/zinc/42/29/24/572422924.db2.gz NFBKYYHXVBFLPQ-VHSXEESVSA-N 0 0 163.220 0.912 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]2CSC[C@@H]12 76632553 572423014 /nfs/dbraw/zinc/42/30/14/572423014.db2.gz HAVFDYMEAMZQGN-FSDSQADBSA-N 0 0 187.264 0.270 10 0 ACAERN Nc1ccc2c(c1)OCc1nncn1-2 76632867 572423019 /nfs/dbraw/zinc/42/30/19/572423019.db2.gz UIIUTFNIAHXGDY-UHFFFAOYSA-N 0 0 188.190 0.742 10 0 ACAERN Cc1cccc2c1C[C@H](O)[C@H]2[NH3+] 208756884 572423122 /nfs/dbraw/zinc/42/31/22/572423122.db2.gz NFBKYYHXVBFLPQ-UWVGGRQHSA-N 0 0 163.220 0.912 10 0 ACAERN O=C1COCc2[nH]c3cncnc3c21 76633327 572423159 /nfs/dbraw/zinc/42/31/59/572423159.db2.gz VCIDTSDRIJPZHL-UHFFFAOYSA-N 0 0 189.174 0.671 10 0 ACAERN C[N@H+]1CC[C@@H](CC(=O)[O-])[C@H](O)CC1 76632258 572423189 /nfs/dbraw/zinc/42/31/89/572423189.db2.gz IXEUDGRJINBAKU-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN C[N@@H+]1CCC[C@H](O)[C@H](CC(=O)[O-])C1 76632245 572423293 /nfs/dbraw/zinc/42/32/93/572423293.db2.gz PKYMTSFRJVGVMP-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN CCCC(=O)OC[C@@H](O)COCC 238238354 572423322 /nfs/dbraw/zinc/42/33/22/572423322.db2.gz QUCMDOPEPZNSRB-QMMMGPOBSA-N 0 0 190.239 0.727 10 0 ACAERN O=C1CCO[C@]2(CC[S@@](=O)C2)C1 76633117 572423327 /nfs/dbraw/zinc/42/33/27/572423327.db2.gz UXYQSVLTDZOQJQ-PELKAZGASA-N 0 0 188.248 0.257 10 0 ACAERN CCCC[C@@](C)(O)C[C@H](O)CO 238796016 572423402 /nfs/dbraw/zinc/42/34/02/572423402.db2.gz LNPIVFJIZPQDHW-DTWKUNHWSA-N 0 0 176.256 0.671 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CCO[C@@H](C)C1 76632333 572423445 /nfs/dbraw/zinc/42/34/45/572423445.db2.gz IACLFXDAGNCKST-FXQIFTODSA-N 0 0 187.239 0.474 10 0 ACAERN O=C1CCO[C@@]2(CC[S@](=O)C2)C1 76633119 572423479 /nfs/dbraw/zinc/42/34/79/572423479.db2.gz UXYQSVLTDZOQJQ-QPUJVOFHSA-N 0 0 188.248 0.257 10 0 ACAERN CCCCC[C@H](O)[C@@H](O)[C@@H](C)O 238238417 572423481 /nfs/dbraw/zinc/42/34/81/572423481.db2.gz WLZZDCNALOKMBX-VGMNWLOBSA-N 0 0 176.256 0.669 10 0 ACAERN COC(=O)C1=C(C)C[C@H]2CC(=O)N12 210613320 572423506 /nfs/dbraw/zinc/42/35/06/572423506.db2.gz SDDJFQJOAGRCMQ-LURJTMIESA-N 0 0 181.191 0.438 10 0 ACAERN CCOC(=O)[C@H](CC)OC(=O)NC 238798563 572423550 /nfs/dbraw/zinc/42/35/50/572423550.db2.gz BJMXQEXRAYASJJ-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN CCOC(=O)[C@H](C)[C@@H]1COC(=O)N1 238798348 572423615 /nfs/dbraw/zinc/42/36/15/572423615.db2.gz QLEWFNQYSNVLLF-RITPCOANSA-N 0 0 187.195 0.294 10 0 ACAERN C[C@@H]1C[C@@H]([C@@H](C[NH3+])C(=O)[O-])CCO1 76632347 572423624 /nfs/dbraw/zinc/42/36/24/572423624.db2.gz GDZFDOHLELFKTK-GJMOJQLCSA-N 0 0 187.239 0.461 10 0 ACAERN COC(=O)/C=C\c1cnn(C)c1C 308020743 572423635 /nfs/dbraw/zinc/42/36/35/572423635.db2.gz JVXAVETZDSDELJ-PLNGDYQASA-N 0 0 180.207 0.915 10 0 ACAERN O=C1CCOC[C@]12CC[S@@](=O)C2 76633103 572423666 /nfs/dbraw/zinc/42/36/66/572423666.db2.gz JTGUZKFHENMOBS-UFBFGSQYSA-N 0 0 188.248 0.115 10 0 ACAERN CCCC[C@@](C)(O)C[C@@H](O)CO 238796010 572423676 /nfs/dbraw/zinc/42/36/76/572423676.db2.gz LNPIVFJIZPQDHW-RKDXNWHRSA-N 0 0 176.256 0.671 10 0 ACAERN [NH3+]C[C@@H]1CCC[C@](O)(CC(=O)[O-])C1 76632379 572423700 /nfs/dbraw/zinc/42/37/00/572423700.db2.gz RKCSDKKZXAPHEA-VXNVDRBHSA-N 0 0 187.239 0.341 10 0 ACAERN C[C@@H]1C[C@H]([C@@H](C[NH3+])C(=O)[O-])CCO1 76632335 572423711 /nfs/dbraw/zinc/42/37/11/572423711.db2.gz GDZFDOHLELFKTK-BWZBUEFSSA-N 0 0 187.239 0.461 10 0 ACAERN CCN(CCO)C1=NC(=O)CS1 308018336 572423744 /nfs/dbraw/zinc/42/37/44/572423744.db2.gz SRPUUTNUPDIAKM-UHFFFAOYSA-N 0 0 188.252 0.667 10 0 ACAERN O=C1CCO[C@]2(CC[S@](=O)C2)C1 76633121 572423863 /nfs/dbraw/zinc/42/38/63/572423863.db2.gz UXYQSVLTDZOQJQ-PRHODGIISA-N 0 0 188.248 0.257 10 0 ACAERN CCS[C@H]1[C@@H](O)OCCN1C 196624305 572423776 /nfs/dbraw/zinc/42/37/76/572423776.db2.gz HKMJSUAITKTDPG-BQBZGAKWSA-N 0 0 177.269 0.346 10 0 ACAERN COCCN(C)c1cc(C)[nH+]c(N)n1 88313229 572423868 /nfs/dbraw/zinc/42/38/68/572423868.db2.gz AZRSPNJOIMSIHY-UHFFFAOYSA-N 0 0 196.254 0.450 10 0 ACAERN O=C1CNCc2[nH]c3nccnc3c21 76632875 572423823 /nfs/dbraw/zinc/42/38/23/572423823.db2.gz IUVBEZQTWPJVRV-UHFFFAOYSA-N 0 0 188.190 0.244 10 0 ACAERN C=CC(=O)N[C@H](C)CCCO 87358982 572423841 /nfs/dbraw/zinc/42/38/41/572423841.db2.gz PNTGWEYRESROHN-SSDOTTSWSA-N 0 0 157.213 0.450 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@@H](OC)CN1 238795959 572423855 /nfs/dbraw/zinc/42/38/55/572423855.db2.gz ZNOGLDSONAVSSF-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@@H]1[C@@H](CC[NH+](C)C)[C@@H]1C(=O)[O-] 76632354 572423961 /nfs/dbraw/zinc/42/39/61/572423961.db2.gz XELYVOCDWQCGJF-BIIVOSGPSA-N 0 0 187.239 0.284 10 0 ACAERN CC[C@@H]1C[C@@H]([C@H]([NH3+])C(=O)[O-])CCO1 76632298 572424003 /nfs/dbraw/zinc/42/40/03/572424003.db2.gz KKLXUAWOVYYQAB-RNJXMRFFSA-N 0 0 187.239 0.604 10 0 ACAERN C[N@@H+]1CCCC[C@](O)(CC(=O)[O-])C1 76632363 572424034 /nfs/dbraw/zinc/42/40/34/572424034.db2.gz MRRFQUZWPNFTNV-VIFPVBQESA-N 0 0 187.239 0.308 10 0 ACAERN CC[C@@H]1C[C@H]([C@H]([NH3+])C(=O)[O-])CCO1 76632292 572424063 /nfs/dbraw/zinc/42/40/63/572424063.db2.gz KKLXUAWOVYYQAB-PRJMDXOYSA-N 0 0 187.239 0.604 10 0 ACAERN CC(C)[N@@H+]1CC[C@@H](O)[C@H](C(=O)[O-])C1 76632389 572424091 /nfs/dbraw/zinc/42/40/91/572424091.db2.gz WWNKJGKZCUPKTK-HTQZYQBOSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H](CCCO)Nc1ncncc1N 87357953 572424123 /nfs/dbraw/zinc/42/41/23/572424123.db2.gz CACHNHVNOGPUCP-ZETCQYMHSA-N 0 0 196.254 0.632 10 0 ACAERN CC[C@@H](C)[C@H](O)C(CC)(CO)CO 238798205 572424141 /nfs/dbraw/zinc/42/41/41/572424141.db2.gz CEHOMZJRMOYPRY-BDAKNGLRSA-N 0 0 190.283 0.774 10 0 ACAERN O=C1CCO[C@@]2(CC[S@@](=O)C2)C1 76633114 572424157 /nfs/dbraw/zinc/42/41/57/572424157.db2.gz UXYQSVLTDZOQJQ-UFBFGSQYSA-N 0 0 188.248 0.257 10 0 ACAERN COC(=O)[C@@H](C)N[C@H](C)CCCO 87358319 572424190 /nfs/dbraw/zinc/42/41/90/572424190.db2.gz OOMHRRKDYNLHBC-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CCO[C@H](C)C1 76632326 572424194 /nfs/dbraw/zinc/42/41/94/572424194.db2.gz IACLFXDAGNCKST-PRJMDXOYSA-N 0 0 187.239 0.474 10 0 ACAERN COCOC(=O)CCOC(C)C 308017839 572424242 /nfs/dbraw/zinc/42/42/42/572424242.db2.gz RGWJSKVDFAJUEO-UHFFFAOYSA-N 0 0 176.212 0.949 10 0 ACAERN CCOCCC[C@H](O)CO 196627744 572424289 /nfs/dbraw/zinc/42/42/89/572424289.db2.gz UYDSUKJFDHLOIQ-ZETCQYMHSA-N 0 0 148.202 0.156 10 0 ACAERN Cn1cccc1-c1cc(C[NH3+])ncn1 76633046 572424299 /nfs/dbraw/zinc/42/42/99/572424299.db2.gz DETOXUKYPYOFFD-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@H](CC(C)=O)N1 238796006 572424332 /nfs/dbraw/zinc/42/43/32/572424332.db2.gz ROTRJGRVTZKTTA-BDAKNGLRSA-N 0 0 199.250 0.649 10 0 ACAERN COC(=O)C[C@H]1NC(=O)O[C@H]1C 196622087 572424375 /nfs/dbraw/zinc/42/43/75/572424375.db2.gz ROYBFLNRVHIFFG-CRCLSJGQSA-N 0 0 173.168 0.046 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CCO[C@H](C)C1 76632331 572424386 /nfs/dbraw/zinc/42/43/86/572424386.db2.gz IACLFXDAGNCKST-CSMHCCOUSA-N 0 0 187.239 0.474 10 0 ACAERN COCCON[C@@H](C)C[NH+](C)C 713920426 572424391 /nfs/dbraw/zinc/42/43/91/572424391.db2.gz XBOLLVZFCNGVBL-QMMMGPOBSA-N 0 0 176.260 0.104 10 0 ACAERN CC[C@@H](C)[C@H](OC(C)=O)C(N)=O 238798228 572424423 /nfs/dbraw/zinc/42/44/23/572424423.db2.gz CEMOLGXRTKVYIW-VDTYLAMSSA-N 0 0 173.212 0.450 10 0 ACAERN COC(=O)[C@H](C)N[C@@H](C)CCCO 87358316 572424427 /nfs/dbraw/zinc/42/44/27/572424427.db2.gz OOMHRRKDYNLHBC-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@@]12CCSC2 76632546 572424475 /nfs/dbraw/zinc/42/44/75/572424475.db2.gz KAJMEJMQYNJGGL-XPUUQOCRSA-N 0 0 187.264 0.556 10 0 ACAERN C[C@@H]1C[C@@H](O)[C@H](CC(=O)[O-])C[N@@H+]1C 76632266 572424496 /nfs/dbraw/zinc/42/44/96/572424496.db2.gz MDVFJSXRADXYQK-BWZBUEFSSA-N 0 0 187.239 0.162 10 0 ACAERN Nn1nncc1Nc1ccccc1 196622121 572424510 /nfs/dbraw/zinc/42/45/10/572424510.db2.gz LKWRYNARXLFNQA-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN COC(=O)[C@H](C)[C@](C)(O)C(C)=O 238799004 572426814 /nfs/dbraw/zinc/42/68/14/572426814.db2.gz JFJPZNQDPOPUHN-XNCJUZBTSA-N 0 0 174.196 0.136 10 0 ACAERN C[C@H]([NH3+])Cc1cc(C(=O)[O-])ccc1O 44461507 572424612 /nfs/dbraw/zinc/42/46/12/572424612.db2.gz JZTYJDNGJVWVJF-LURJTMIESA-N 0 0 195.218 0.980 10 0 ACAERN CO[C@H]1[C@@H](C(=O)[O-])[C@H]1CC[NH+](C)C 76632352 572424620 /nfs/dbraw/zinc/42/46/20/572424620.db2.gz XELYVOCDWQCGJF-GJMOJQLCSA-N 0 0 187.239 0.284 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]2CSC[C@H]21 76632555 572424623 /nfs/dbraw/zinc/42/46/23/572424623.db2.gz HAVFDYMEAMZQGN-RRKCRQDMSA-N 0 0 187.264 0.270 10 0 ACAERN COCCON[C@@H]1CC[C@H]2C[C@H]21 308018316 572424864 /nfs/dbraw/zinc/42/48/64/572424864.db2.gz SOAWPTOQLGUJNZ-DJLDLDEBSA-N 0 0 171.240 0.953 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H](C)CCCO 87358318 572424865 /nfs/dbraw/zinc/42/48/65/572424865.db2.gz OOMHRRKDYNLHBC-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN Oc1ccc2c(c1)-n1cnnc1CN2 76632865 572424637 /nfs/dbraw/zinc/42/46/37/572424637.db2.gz XGLUZMUKIVFKAE-UHFFFAOYSA-N 0 0 188.190 0.898 10 0 ACAERN CC(C)[N@@H+]1CC[C@H](O)[C@H](C(=O)[O-])C1 76632386 572424654 /nfs/dbraw/zinc/42/46/54/572424654.db2.gz WWNKJGKZCUPKTK-SFYZADRCSA-N 0 0 187.239 0.162 10 0 ACAERN OCC1=CCC[C@H]1O 196636994 572424664 /nfs/dbraw/zinc/42/46/64/572424664.db2.gz RXRLJHNBXAJMOO-ZCFIWIBFSA-N 0 0 114.144 0.060 10 0 ACAERN O=C1CCO[C@@H]2CC[S@](=O)C[C@@H]12 76633134 572424666 /nfs/dbraw/zinc/42/46/66/572424666.db2.gz CGUIUYOGNSQZGL-BLYIZYRKSA-N 0 0 188.248 0.113 10 0 ACAERN OCC[C@@H]1CCC[C@@H]1CO 196624921 572424667 /nfs/dbraw/zinc/42/46/67/572424667.db2.gz PWORPLYQCMKRCM-JGVFFNPUSA-N 0 0 144.214 0.777 10 0 ACAERN COC(=O)[C@H](C(C)=O)c1ccc[nH]1 238798477 572424676 /nfs/dbraw/zinc/42/46/76/572424676.db2.gz ODFSLGYNOKMGFY-MRVPVSSYSA-N 0 0 181.191 0.860 10 0 ACAERN [NH3+]C[C@@H]1CCC[C@@](O)(CC(=O)[O-])C1 76632375 572424681 /nfs/dbraw/zinc/42/46/81/572424681.db2.gz RKCSDKKZXAPHEA-APPZFPTMSA-N 0 0 187.239 0.341 10 0 ACAERN C[N@@H+]1CCC[C@H](O)[C@@H]1CCC(=O)[O-] 76632279 572424694 /nfs/dbraw/zinc/42/46/94/572424694.db2.gz OQIYFBPZTIXNGX-YUMQZZPRSA-N 0 0 187.239 0.306 10 0 ACAERN C[N@@H+]1CCCC[C@@](O)(CC(=O)[O-])C1 76632365 572424710 /nfs/dbraw/zinc/42/47/10/572424710.db2.gz MRRFQUZWPNFTNV-SECBINFHSA-N 0 0 187.239 0.308 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CCO[C@@H](C)C1 76632329 572424722 /nfs/dbraw/zinc/42/47/22/572424722.db2.gz IACLFXDAGNCKST-RNJXMRFFSA-N 0 0 187.239 0.474 10 0 ACAERN O=C1CCOC[C@@]12CC[S@](=O)C2 76633111 572424733 /nfs/dbraw/zinc/42/47/33/572424733.db2.gz JTGUZKFHENMOBS-PRHODGIISA-N 0 0 188.248 0.115 10 0 ACAERN O=C1CCO[C@@H]2CC[S@@](=O)C[C@@H]12 76633132 572424750 /nfs/dbraw/zinc/42/47/50/572424750.db2.gz CGUIUYOGNSQZGL-ZQWFHOFHSA-N 0 0 188.248 0.113 10 0 ACAERN O=C1COCc2[nH]c3ncncc3c21 76633330 572424753 /nfs/dbraw/zinc/42/47/53/572424753.db2.gz HLTLCYOWOWCMOG-UHFFFAOYSA-N 0 0 189.174 0.671 10 0 ACAERN CC1=CCC2=C(OC1)C(=O)NC2=O 196626689 572424994 /nfs/dbraw/zinc/42/49/94/572424994.db2.gz XOYQVIMMQGVNCO-UHFFFAOYSA-N 0 0 179.175 0.264 10 0 ACAERN CCOC(=O)[C@H](C)[C@@H](O)C(F)F 238798326 572424785 /nfs/dbraw/zinc/42/47/85/572424785.db2.gz BVWGVQXCNAWLLV-RFZPGFLSSA-N 0 0 182.166 0.812 10 0 ACAERN COC(=O)[C@]12C=CC(=CCC1)C2=O 196631532 572424805 /nfs/dbraw/zinc/42/48/05/572424805.db2.gz ADUVJIYSXBLFJI-XVKPBYJWSA-N 0 0 178.187 0.861 10 0 ACAERN COCCON[C@H](C)C[NH+](C)C 713920425 572424813 /nfs/dbraw/zinc/42/48/13/572424813.db2.gz XBOLLVZFCNGVBL-MRVPVSSYSA-N 0 0 176.260 0.104 10 0 ACAERN COC1(OC)[C@@H](C)C[C@@H]1CO 196624494 572424840 /nfs/dbraw/zinc/42/48/40/572424840.db2.gz FOEXBKRWHSTLEX-NKWVEPMBSA-N 0 0 160.213 0.624 10 0 ACAERN CO[C@@H]1[C@H](CC[NH+](C)C)[C@H]1C(=O)[O-] 76632357 572424843 /nfs/dbraw/zinc/42/48/43/572424843.db2.gz XELYVOCDWQCGJF-BWZBUEFSSA-N 0 0 187.239 0.284 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]2CSC[C@@H]21 76632551 572424847 /nfs/dbraw/zinc/42/48/47/572424847.db2.gz HAVFDYMEAMZQGN-XVMARJQXSA-N 0 0 187.264 0.270 10 0 ACAERN C[N@@H+]1CC[C@@H](O)[C@H](CCC(=O)[O-])C1 76632288 572424871 /nfs/dbraw/zinc/42/48/71/572424871.db2.gz QRGOWSRFRLTTNK-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN [NH3+]CC1CCC(O)(CC(=O)[O-])CC1 76632382 572424893 /nfs/dbraw/zinc/42/48/93/572424893.db2.gz CEKUMBASKXVQSV-UHFFFAOYSA-N 0 0 187.239 0.341 10 0 ACAERN CCC1=CNC2=C(C1)C(=O)NC2=O 196629375 572424941 /nfs/dbraw/zinc/42/49/41/572424941.db2.gz RVXGKBXKHFYOQQ-UHFFFAOYSA-N 0 0 178.191 0.184 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@H](OC)CN1 238796036 572425003 /nfs/dbraw/zinc/42/50/03/572425003.db2.gz ZNOGLDSONAVSSF-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CC[C@H](O)[NH2+][C@H](C(=O)[O-])[C@H](C)CC 238798191 572425018 /nfs/dbraw/zinc/42/50/18/572425018.db2.gz RCUWWNJUGNXFMC-CSMHCCOUSA-N 0 0 189.255 0.804 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)O[C@@H]1C 196622059 572425044 /nfs/dbraw/zinc/42/50/44/572425044.db2.gz ROYBFLNRVHIFFG-UHNVWZDZSA-N 0 0 173.168 0.046 10 0 ACAERN Oc1ccc2c(c1)NCc1nncn1-2 76632863 572425072 /nfs/dbraw/zinc/42/50/72/572425072.db2.gz FTMDKKVXNNWMJO-UHFFFAOYSA-N 0 0 188.190 0.898 10 0 ACAERN CCOC(=O)[C@H](C)OC(=O)NC 238798287 572425105 /nfs/dbraw/zinc/42/51/05/572425105.db2.gz DGXZNZLCIOLKBW-YFKPBYRVSA-N 0 0 175.184 0.294 10 0 ACAERN C[N@@H+]1CCC[C@](O)(CC(=O)[O-])CC1 76632368 572425128 /nfs/dbraw/zinc/42/51/28/572425128.db2.gz OBHFHBYONALJMT-SECBINFHSA-N 0 0 187.239 0.308 10 0 ACAERN CCOC(=O)[C@H](CC)CNC(C)=O 238798523 572425135 /nfs/dbraw/zinc/42/51/35/572425135.db2.gz QAQWJBAREJRXCH-MRVPVSSYSA-N 0 0 187.239 0.712 10 0 ACAERN O=C1CCO[C@@H]2CC[S@@](=O)C[C@H]12 76633136 572425159 /nfs/dbraw/zinc/42/51/59/572425159.db2.gz CGUIUYOGNSQZGL-GFJAWQGPSA-N 0 0 188.248 0.113 10 0 ACAERN O=C1COCc2[nH]c3nccnc3c21 76633333 572425173 /nfs/dbraw/zinc/42/51/73/572425173.db2.gz QCWWZQXYAOBVFT-UHFFFAOYSA-N 0 0 189.174 0.671 10 0 ACAERN CCCCC[C@H](O)[C@H]([NH3+])C(=O)[O-] 83822659 572425180 /nfs/dbraw/zinc/42/51/80/572425180.db2.gz IEPVNUYIWLXICC-BQBZGAKWSA-N 0 0 175.228 0.340 10 0 ACAERN C[C@H]([NH2+][C@H](C)CCCO)C(=O)[O-] 87358587 572425214 /nfs/dbraw/zinc/42/52/14/572425214.db2.gz SOLXSUWZTNNLPZ-RQJHMYQMSA-N 0 0 175.228 0.210 10 0 ACAERN Nc1nnnn1CCCOCC1CC1 236365999 572425253 /nfs/dbraw/zinc/42/52/53/572425253.db2.gz WZWAARWDIUUSPR-UHFFFAOYSA-N 0 0 197.242 0.072 10 0 ACAERN CCOCCC[C@@H](O)CO 196627748 572425260 /nfs/dbraw/zinc/42/52/60/572425260.db2.gz UYDSUKJFDHLOIQ-SSDOTTSWSA-N 0 0 148.202 0.156 10 0 ACAERN COC1(OC)[C@H](CO)C[C@H]1C 196624497 572425266 /nfs/dbraw/zinc/42/52/66/572425266.db2.gz FOEXBKRWHSTLEX-RQJHMYQMSA-N 0 0 160.213 0.624 10 0 ACAERN CC[NH2+]Cc1[nH]ccc1C(=O)[O-] 308018456 572425287 /nfs/dbraw/zinc/42/52/87/572425287.db2.gz SUCDJDUDJZTBRJ-UHFFFAOYSA-N 0 0 168.196 0.822 10 0 ACAERN C[C@@H](CCCO)[NH2+][C@@H](C)C(=O)[O-] 87358586 572425334 /nfs/dbraw/zinc/42/53/34/572425334.db2.gz SOLXSUWZTNNLPZ-BQBZGAKWSA-N 0 0 175.228 0.210 10 0 ACAERN C[N@@H+]1CC[C@H](O)[C@H](CCC(=O)[O-])C1 76632284 572425341 /nfs/dbraw/zinc/42/53/41/572425341.db2.gz QRGOWSRFRLTTNK-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN COC(=O)C[C@H]1NC(=O)O[C@@H]1C 196622077 572425355 /nfs/dbraw/zinc/42/53/55/572425355.db2.gz ROYBFLNRVHIFFG-RFZPGFLSSA-N 0 0 173.168 0.046 10 0 ACAERN OCC[C@H]1CCC[C@@H]1CO 196624909 572425360 /nfs/dbraw/zinc/42/53/60/572425360.db2.gz PWORPLYQCMKRCM-HTQZYQBOSA-N 0 0 144.214 0.777 10 0 ACAERN CCS[C@@H]1[C@H](O)OCCN1C 196624270 572425409 /nfs/dbraw/zinc/42/54/09/572425409.db2.gz HKMJSUAITKTDPG-RNFRBKRXSA-N 0 0 177.269 0.346 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CC[C@]12CCSC2 76632536 572425416 /nfs/dbraw/zinc/42/54/16/572425416.db2.gz KAJMEJMQYNJGGL-HTRCEHHLSA-N 0 0 187.264 0.556 10 0 ACAERN [NH3+][C@H](CSCC1CCC1)C(=O)[O-] 83839159 572434870 /nfs/dbraw/zinc/43/48/70/572434870.db2.gz SFSRBQCFBGAIQN-SSDOTTSWSA-N 0 0 189.280 0.932 10 0 ACAERN C[C@H](C[NH3+])SC[C@H](C)C(=O)[O-] 83822612 572425444 /nfs/dbraw/zinc/42/54/44/572425444.db2.gz SPMQVKMTGNIZFF-NTSWFWBYSA-N 0 0 177.269 0.788 10 0 ACAERN OC[C@H]1CCC[C@@H]1[NH2+]Cc1cnco1 231292821 572425446 /nfs/dbraw/zinc/42/54/46/572425446.db2.gz LXCUFEDWPGKTJP-SCZZXKLOSA-N 0 0 196.250 0.925 10 0 ACAERN CC(C)[C@@H](Cn1cccn1)NO 308018578 572425471 /nfs/dbraw/zinc/42/54/71/572425471.db2.gz SXUIVVUMNUJPTP-MRVPVSSYSA-N 0 0 169.228 0.887 10 0 ACAERN Cc1ncc(C[NH2+][C@H](C)CCCO)[nH]1 87358800 572425472 /nfs/dbraw/zinc/42/54/72/572425472.db2.gz XAYNNPFGBWCNBH-MRVPVSSYSA-N 0 0 197.282 0.969 10 0 ACAERN C[N@@H+]1CC[C@@H](CCC(=O)[O-])[C@H](O)C1 76632276 572425479 /nfs/dbraw/zinc/42/54/79/572425479.db2.gz NYPOHNVQVRAVSE-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]2CSC[C@H]12 76632548 572425492 /nfs/dbraw/zinc/42/54/92/572425492.db2.gz HAVFDYMEAMZQGN-QYNIQEEDSA-N 0 0 187.264 0.270 10 0 ACAERN COCc1ccn(-c2cccnn2)n1 234720367 572425495 /nfs/dbraw/zinc/42/54/95/572425495.db2.gz NNFAAGNMMNEIJV-UHFFFAOYSA-N 0 0 190.206 0.809 10 0 ACAERN C[N@@H+]1CCC[C@@H](O)[C@@H]1CCC(=O)[O-] 76632281 572425508 /nfs/dbraw/zinc/42/55/08/572425508.db2.gz OQIYFBPZTIXNGX-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN CCOC(=O)[C@H](C)[C@H]1COC(=O)N1 238798368 572425523 /nfs/dbraw/zinc/42/55/23/572425523.db2.gz QLEWFNQYSNVLLF-PHDIDXHHSA-N 0 0 187.195 0.294 10 0 ACAERN O=CN1C[C@@H](O)Cc2ccccc21 196628782 572425533 /nfs/dbraw/zinc/42/55/33/572425533.db2.gz NYQVKYAMIXOSAA-VIFPVBQESA-N 0 0 177.203 0.566 10 0 ACAERN CCOC(=O)C(=CN)C(C)=O 238798420 572425542 /nfs/dbraw/zinc/42/55/42/572425542.db2.gz IGOGDRGVDSCQPM-ZCFIWIBFSA-N 0 0 157.169 0.404 10 0 ACAERN C[C@H](CCCO)[NH2+]CCC(=O)[O-] 87359420 572425574 /nfs/dbraw/zinc/42/55/74/572425574.db2.gz LJIISYQIGZGXEW-SSDOTTSWSA-N 0 0 175.228 0.212 10 0 ACAERN CNC(=S)c1nnsc1NC 196632055 572425583 /nfs/dbraw/zinc/42/55/83/572425583.db2.gz LAKWXPKDMOGBQI-UHFFFAOYSA-N 0 0 188.281 0.475 10 0 ACAERN CC(C)n1cncc1C[C@@H]([NH3+])C(=O)[O-] 83822812 572425611 /nfs/dbraw/zinc/42/56/11/572425611.db2.gz SLXUVYWUDYIOLU-MRVPVSSYSA-N 0 0 197.238 0.418 10 0 ACAERN CSCC[C@@H](N)c1nc(N)no1 83811955 572425623 /nfs/dbraw/zinc/42/56/23/572425623.db2.gz NTKLNKYEKHNNRU-SCSAIBSYSA-N 0 0 188.256 0.405 10 0 ACAERN COCc1cnc(C)cn1 196632460 572425625 /nfs/dbraw/zinc/42/56/25/572425625.db2.gz ZIHHXNUZXFBIES-UHFFFAOYSA-N 0 0 138.170 0.931 10 0 ACAERN [NH3+]C[C@H]1CCC[C@](O)(CC(=O)[O-])C1 76632377 572425628 /nfs/dbraw/zinc/42/56/28/572425628.db2.gz RKCSDKKZXAPHEA-IONNQARKSA-N 0 0 187.239 0.341 10 0 ACAERN C[N@@H+]1CCC[C@@H](O)[C@H](CC(=O)[O-])C1 76632251 572425638 /nfs/dbraw/zinc/42/56/38/572425638.db2.gz PKYMTSFRJVGVMP-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN C[N@@H+]1CCC[C@@](O)(CC(=O)[O-])CC1 76632369 572425644 /nfs/dbraw/zinc/42/56/44/572425644.db2.gz OBHFHBYONALJMT-VIFPVBQESA-N 0 0 187.239 0.308 10 0 ACAERN C[C@@H](CCCO)[NH2+]CCC(=O)[O-] 87359419 572425701 /nfs/dbraw/zinc/42/57/01/572425701.db2.gz LJIISYQIGZGXEW-ZETCQYMHSA-N 0 0 175.228 0.212 10 0 ACAERN C[C@@H](CCCO)[NH2+][C@H](C)C(=O)[O-] 87358588 572425702 /nfs/dbraw/zinc/42/57/02/572425702.db2.gz SOLXSUWZTNNLPZ-NKWVEPMBSA-N 0 0 175.228 0.210 10 0 ACAERN C[C@@H]([NH3+])CS[C@H](C)CC(=O)[O-] 83822910 572425721 /nfs/dbraw/zinc/42/57/21/572425721.db2.gz HRDLXAPFYBHEQG-PHDIDXHHSA-N 0 0 177.269 0.930 10 0 ACAERN COC(=O)[C@H](C)N[C@H](C)CCCO 87358317 572425871 /nfs/dbraw/zinc/42/58/71/572425871.db2.gz OOMHRRKDYNLHBC-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN CCCC[C@@H](N)c1nc(N)no1 83812118 572425925 /nfs/dbraw/zinc/42/59/25/572425925.db2.gz IHAWGTMWBZUASM-RXMQYKEDSA-N 0 0 170.216 0.842 10 0 ACAERN Cc1ncc(C[NH2+][C@@H](C)CCCO)[nH]1 87358799 572425952 /nfs/dbraw/zinc/42/59/52/572425952.db2.gz XAYNNPFGBWCNBH-QMMMGPOBSA-N 0 0 197.282 0.969 10 0 ACAERN C[C@H](CCCO)Nc1ncncc1N 87357954 572425972 /nfs/dbraw/zinc/42/59/72/572425972.db2.gz CACHNHVNOGPUCP-SSDOTTSWSA-N 0 0 196.254 0.632 10 0 ACAERN CCC[NH+](CCC)C[C@H](O)C(=O)[O-] 83822920 572425977 /nfs/dbraw/zinc/42/59/77/572425977.db2.gz MMOMSPNCEKRSKE-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN O=CN1C[C@H](O)Cc2ccccc21 196628791 572426005 /nfs/dbraw/zinc/42/60/05/572426005.db2.gz NYQVKYAMIXOSAA-SECBINFHSA-N 0 0 177.203 0.566 10 0 ACAERN COC1(OC)[C@@H](C)C[C@H]1CO 196624506 572426021 /nfs/dbraw/zinc/42/60/21/572426021.db2.gz FOEXBKRWHSTLEX-BQBZGAKWSA-N 0 0 160.213 0.624 10 0 ACAERN C[C@H](CCCO)[NH2+][C@H](C)C(=O)[O-] 87358589 572426039 /nfs/dbraw/zinc/42/60/39/572426039.db2.gz SOLXSUWZTNNLPZ-RNFRBKRXSA-N 0 0 175.228 0.210 10 0 ACAERN COC(=O)[C@H](C)C[C@H](C)C(N)=O 238798708 572426190 /nfs/dbraw/zinc/42/61/90/572426190.db2.gz VWKWVMCBJVXZJI-NTSWFWBYSA-N 0 0 173.212 0.307 10 0 ACAERN CCNC(=O)N(CC)COC 238238041 572426200 /nfs/dbraw/zinc/42/62/00/572426200.db2.gz HELODHAUFPEQDV-UHFFFAOYSA-N 0 0 160.217 0.642 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)O[C@H]1C 196622070 572426171 /nfs/dbraw/zinc/42/61/71/572426171.db2.gz ROYBFLNRVHIFFG-WHFBIAKZSA-N 0 0 173.168 0.046 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CCC12CCOCC2 76630254 572426240 /nfs/dbraw/zinc/42/62/40/572426240.db2.gz HSMALDVFHLRZMY-ZETCQYMHSA-N 0 0 185.223 0.230 10 0 ACAERN COC(=O)[C@@]12C=CC(=CCC1)C2=O 196631502 572426260 /nfs/dbraw/zinc/42/62/60/572426260.db2.gz ADUVJIYSXBLFJI-GMSGAONNSA-N 0 0 178.187 0.861 10 0 ACAERN COC1(OC)[C@H](C)C[C@@H]1CO 196624484 572426327 /nfs/dbraw/zinc/42/63/27/572426327.db2.gz FOEXBKRWHSTLEX-RNFRBKRXSA-N 0 0 160.213 0.624 10 0 ACAERN CC(C)OC[C@@H](O)CC(N)=S 83811816 572426342 /nfs/dbraw/zinc/42/63/42/572426342.db2.gz AECZOZIRYRGDQP-LURJTMIESA-N 0 0 177.269 0.449 10 0 ACAERN COC(=O)CC1(CC(=O)OC)CC1 76631359 572426396 /nfs/dbraw/zinc/42/63/96/572426396.db2.gz ZWTFGKWYJIQAAL-UHFFFAOYSA-N 0 0 186.207 0.893 10 0 ACAERN O=[S@]1CCN[C@H](c2ccno2)C1 76631456 572426454 /nfs/dbraw/zinc/42/64/54/572426454.db2.gz JXEBCAPZXCDXDH-PWCHPLFNSA-N 0 0 186.236 0.068 10 0 ACAERN C[C@H](CC[NH+]1CCOCC1)C(=O)[O-] 83822507 572426463 /nfs/dbraw/zinc/42/64/63/572426463.db2.gz CIRHPAJGEBJFNF-MRVPVSSYSA-N 0 0 187.239 0.429 10 0 ACAERN O=[S@@]1CCN[C@@H](c2ccno2)C1 76631465 572426479 /nfs/dbraw/zinc/42/64/79/572426479.db2.gz JXEBCAPZXCDXDH-INWYIAFRSA-N 0 0 186.236 0.068 10 0 ACAERN C[C@@H]([NH2+]CCc1c[nH]cn1)C(=O)[O-] 83822848 572426504 /nfs/dbraw/zinc/42/65/04/572426504.db2.gz VKUXHLWIXKTHOJ-ZCFIWIBFSA-N 0 0 183.211 0.015 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])C1(SC)CC1 308019533 572426537 /nfs/dbraw/zinc/42/65/37/572426537.db2.gz TWNIPTNMASIVGX-ZCFIWIBFSA-N 0 0 189.280 0.945 10 0 ACAERN CCCC[C@H](N)c1nc(N)no1 83812117 572426627 /nfs/dbraw/zinc/42/66/27/572426627.db2.gz IHAWGTMWBZUASM-YFKPBYRVSA-N 0 0 170.216 0.842 10 0 ACAERN CCCn1cncc1C[C@H]([NH3+])C(=O)[O-] 83822780 572426646 /nfs/dbraw/zinc/42/66/46/572426646.db2.gz QFPUWKRRYFHMLA-QMMMGPOBSA-N 0 0 197.238 0.248 10 0 ACAERN CCCC[NH2+]CC(=O)CCCO 238238170 572426671 /nfs/dbraw/zinc/42/66/71/572426671.db2.gz HIFVNURSKLSAFA-UHFFFAOYSA-N 0 0 173.256 0.718 10 0 ACAERN COC(=O)[C@H](C)C[C@@H]1C[C@@H](C)C(=O)N1 238798706 572426678 /nfs/dbraw/zinc/42/66/78/572426678.db2.gz OBZWAUCBXWMROS-PRJMDXOYSA-N 0 0 199.250 0.710 10 0 ACAERN CON(C)C(=O)c1cc(O)ccc1N 234725505 572428208 /nfs/dbraw/zinc/42/82/08/572428208.db2.gz YCVSNNYCHAXYKY-UHFFFAOYSA-N 0 0 196.206 0.608 10 0 ACAERN COC[C@H](C)C(=O)OCCCO 308019674 572426764 /nfs/dbraw/zinc/42/67/64/572426764.db2.gz SWZSQDBLMQLUHU-ZETCQYMHSA-N 0 0 176.212 0.195 10 0 ACAERN CCCS[C@H]1NC(=O)[C@H]1[C@@H](C)O 238238223 572428216 /nfs/dbraw/zinc/42/82/16/572428216.db2.gz KSYNYMJWMZETNA-ATRFCDNQSA-N 0 0 189.280 0.583 10 0 ACAERN C[C@H](CS[C@H](C)C[NH3+])C(=O)[O-] 83822609 572426836 /nfs/dbraw/zinc/42/68/36/572426836.db2.gz SPMQVKMTGNIZFF-PHDIDXHHSA-N 0 0 177.269 0.788 10 0 ACAERN Nc1cnoc1[C@H]1CC[S@@](=O)C1 76631427 572426871 /nfs/dbraw/zinc/42/68/71/572426871.db2.gz VBRBATXANMBTLR-UJOLQPBBSA-N 0 0 186.236 0.493 10 0 ACAERN COC(=O)[C@H](C)C[C@H]1CCC(=O)N1 238798717 572426944 /nfs/dbraw/zinc/42/69/44/572426944.db2.gz HNPFQHHFASYSDY-RNFRBKRXSA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)n1cncc1C[C@H]([NH3+])C(=O)[O-] 83822810 572426957 /nfs/dbraw/zinc/42/69/57/572426957.db2.gz SLXUVYWUDYIOLU-QMMMGPOBSA-N 0 0 197.238 0.418 10 0 ACAERN CCOC(=O)[C@@H]1CC(=O)C[C@@H](O)C1 76631350 572426962 /nfs/dbraw/zinc/42/69/62/572426962.db2.gz VYOBBZSVDNZIIO-BQBZGAKWSA-N 0 0 186.207 0.280 10 0 ACAERN CCCCC[C@H](O)[C@@H]([NH3+])C(=O)[O-] 83822665 572427020 /nfs/dbraw/zinc/42/70/20/572427020.db2.gz IEPVNUYIWLXICC-NKWVEPMBSA-N 0 0 175.228 0.340 10 0 ACAERN C[C@@H](C[NH3+])SC[C@@H](C)C(=O)[O-] 83822607 572427092 /nfs/dbraw/zinc/42/70/92/572427092.db2.gz SPMQVKMTGNIZFF-RITPCOANSA-N 0 0 177.269 0.788 10 0 ACAERN CC(C)OC[C@H](O)CC(N)=S 83811815 572427101 /nfs/dbraw/zinc/42/71/01/572427101.db2.gz AECZOZIRYRGDQP-ZCFIWIBFSA-N 0 0 177.269 0.449 10 0 ACAERN O=C1COc2c(O)cncc2N1 687827782 572427173 /nfs/dbraw/zinc/42/71/73/572427173.db2.gz KCFOCOWHEIAVOE-UHFFFAOYSA-N 0 0 166.136 0.118 10 0 ACAERN CCCCC[C@@H](O)[C@H]([NH3+])C(=O)[O-] 83822662 572427204 /nfs/dbraw/zinc/42/72/04/572427204.db2.gz IEPVNUYIWLXICC-RQJHMYQMSA-N 0 0 175.228 0.340 10 0 ACAERN CCOC(=O)C[C@H]1C[NH2+]CCC1=O 76630262 572427225 /nfs/dbraw/zinc/42/72/25/572427225.db2.gz MKWSVSIWGURYCA-ZETCQYMHSA-N 0 0 185.223 0.118 10 0 ACAERN CCCCC[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 83822666 572427238 /nfs/dbraw/zinc/42/72/38/572427238.db2.gz IEPVNUYIWLXICC-RNFRBKRXSA-N 0 0 175.228 0.340 10 0 ACAERN CC(=O)c1nsc(C(N)=O)c1N 76630004 572427242 /nfs/dbraw/zinc/42/72/42/572427242.db2.gz SDHZQMNIUMEECD-UHFFFAOYSA-N 0 0 185.208 0.027 10 0 ACAERN O=[S@@]1CCN[C@@H](c2cnoc2)C1 76631474 572427258 /nfs/dbraw/zinc/42/72/58/572427258.db2.gz AAEXMHCTEZVZEN-KRTXAFLBSA-N 0 0 186.236 0.068 10 0 ACAERN C/C=C\CSC[C@H]([NH3+])C(=O)[O-] 88346639 572427288 /nfs/dbraw/zinc/42/72/88/572427288.db2.gz JQJNNSSJXVSSCU-GFNSNHMOSA-N 0 0 175.253 0.708 10 0 ACAERN COC[C@@H](C)C(=O)OCCCO 308019670 572427307 /nfs/dbraw/zinc/42/73/07/572427307.db2.gz SWZSQDBLMQLUHU-SSDOTTSWSA-N 0 0 176.212 0.195 10 0 ACAERN CCO[C@@H](C)C(=O)OCC(C)=O 308019700 572427345 /nfs/dbraw/zinc/42/73/45/572427345.db2.gz SYTBNLODLUORMP-ZETCQYMHSA-N 0 0 174.196 0.544 10 0 ACAERN Nc1cnoc1[C@H]1CC[S@](=O)C1 76631431 572427390 /nfs/dbraw/zinc/42/73/90/572427390.db2.gz VBRBATXANMBTLR-IXIIUGLYSA-N 0 0 186.236 0.493 10 0 ACAERN O=C([O-])CC[NH2+]C1CCC1 44480603 572427397 /nfs/dbraw/zinc/42/73/97/572427397.db2.gz AIRRMIKHDOANRY-UHFFFAOYSA-N 0 0 143.186 0.603 10 0 ACAERN CCN(C)C(=O)N[C@@H](C)CCCO 87361173 572427425 /nfs/dbraw/zinc/42/74/25/572427425.db2.gz UARYXRAUPXHWPS-QMMMGPOBSA-N 0 0 188.271 0.809 10 0 ACAERN CCN(C)C(=O)N[C@H](C)CCCO 87361174 572427541 /nfs/dbraw/zinc/42/75/41/572427541.db2.gz UARYXRAUPXHWPS-MRVPVSSYSA-N 0 0 188.271 0.809 10 0 ACAERN C[C@@H](CCCO)N1C(=O)CCCC1=O 87361311 572427553 /nfs/dbraw/zinc/42/75/53/572427553.db2.gz MUXYDLPZOTYYLC-QMMMGPOBSA-N 0 0 199.250 0.687 10 0 ACAERN [NH3+][C@H](CCc1cscn1)C(=O)[O-] 76631413 572427554 /nfs/dbraw/zinc/42/75/54/572427554.db2.gz ZSENICNLSRFNSO-ZCFIWIBFSA-N 0 0 186.236 0.488 10 0 ACAERN CCCn1cncc1C[C@@H]([NH3+])C(=O)[O-] 83822782 572427560 /nfs/dbraw/zinc/42/75/60/572427560.db2.gz QFPUWKRRYFHMLA-MRVPVSSYSA-N 0 0 197.238 0.248 10 0 ACAERN CCOC(=O)/C=C(\C(N)=O)C(C)C 308020077 572427564 /nfs/dbraw/zinc/42/75/64/572427564.db2.gz RNMVLZMVQUWRIU-ALCCZGGFSA-N 0 0 185.223 0.617 10 0 ACAERN C[C@@H](CC(=O)[O-])SC[C@@H](C)[NH3+] 83822908 572427626 /nfs/dbraw/zinc/42/76/26/572427626.db2.gz HRDLXAPFYBHEQG-RITPCOANSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@H]([NH3+])CS[C@H](C)CC(=O)[O-] 83822914 572427640 /nfs/dbraw/zinc/42/76/40/572427640.db2.gz HRDLXAPFYBHEQG-NTSWFWBYSA-N 0 0 177.269 0.930 10 0 ACAERN CC[C@H]([NH2+][C@@H](C)CCCO)C(=O)[O-] 87359759 572427644 /nfs/dbraw/zinc/42/76/44/572427644.db2.gz WUUFEFIIOFYBCV-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@H]([NH3+])CS[C@@H](C)CC(=O)[O-] 83822912 572427649 /nfs/dbraw/zinc/42/76/49/572427649.db2.gz HRDLXAPFYBHEQG-WDSKDSINSA-N 0 0 177.269 0.930 10 0 ACAERN CCO[C@H](C)C(=O)OCC(C)=O 308019697 572427691 /nfs/dbraw/zinc/42/76/91/572427691.db2.gz SYTBNLODLUORMP-SSDOTTSWSA-N 0 0 174.196 0.544 10 0 ACAERN CCC[NH+](CCC)C[C@@H](O)C(=O)[O-] 83822921 572427785 /nfs/dbraw/zinc/42/77/85/572427785.db2.gz MMOMSPNCEKRSKE-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN COC[C@@H]1CCCN(C=O)C1 234724484 572428253 /nfs/dbraw/zinc/42/82/53/572428253.db2.gz ZPOJALHQTONZEQ-MRVPVSSYSA-N 0 0 157.213 0.501 10 0 ACAERN C[C@@H](CCCO)N1C(=O)CCC1=O 87361333 572427827 /nfs/dbraw/zinc/42/78/27/572427827.db2.gz ZRRCODVHLOJEPZ-ZETCQYMHSA-N 0 0 185.223 0.296 10 0 ACAERN C[C@@H](C[NH3+])SC[C@H](C)C(=O)[O-] 83822610 572427833 /nfs/dbraw/zinc/42/78/33/572427833.db2.gz SPMQVKMTGNIZFF-WDSKDSINSA-N 0 0 177.269 0.788 10 0 ACAERN CCOC(=O)[C@H]1CC(=O)C[C@@H](O)C1 76631348 572427835 /nfs/dbraw/zinc/42/78/35/572427835.db2.gz VYOBBZSVDNZIIO-RQJHMYQMSA-N 0 0 186.207 0.280 10 0 ACAERN COC(=O)[C@H](C)/C=C/CCO 238799008 572427860 /nfs/dbraw/zinc/42/78/60/572427860.db2.gz IKIXNCJULDCHIF-OHCKJTPYSA-N 0 0 158.197 0.734 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CCC12CCOCC2 76630252 572427862 /nfs/dbraw/zinc/42/78/62/572427862.db2.gz HSMALDVFHLRZMY-SSDOTTSWSA-N 0 0 185.223 0.230 10 0 ACAERN O=[S@]1CCN[C@@H](c2ccno2)C1 76631458 572427877 /nfs/dbraw/zinc/42/78/77/572427877.db2.gz JXEBCAPZXCDXDH-SREIQFSDSA-N 0 0 186.236 0.068 10 0 ACAERN COCCN(C)C(=O)n1ccnc1 88329902 572428256 /nfs/dbraw/zinc/42/82/56/572428256.db2.gz JVIBKPBXIVHMQL-UHFFFAOYSA-N 0 0 183.211 0.429 10 0 ACAERN O=C(NC[C@@H]1CCOC1)n1ccnc1 61147319 572427996 /nfs/dbraw/zinc/42/79/96/572427996.db2.gz DVLHNJTUCBEALE-QMMMGPOBSA-N 0 0 195.222 0.477 10 0 ACAERN CC(O)=CC(=O)[C@H]1CCCCNC1=O 196640296 572427997 /nfs/dbraw/zinc/42/79/97/572427997.db2.gz LLXMKWSJJWCYTC-MRVPVSSYSA-N 0 0 197.234 0.451 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])C1(SC)CC1 308019527 572428015 /nfs/dbraw/zinc/42/80/15/572428015.db2.gz TWNIPTNMASIVGX-LURJTMIESA-N 0 0 189.280 0.945 10 0 ACAERN CCOC(=O)N[C@@H](C)CCCO 87361181 572428033 /nfs/dbraw/zinc/42/80/33/572428033.db2.gz ZNCNIXDHIAEPMM-ZETCQYMHSA-N 0 0 175.228 0.894 10 0 ACAERN CC[C@H]([NH2+][C@H](C)CCCO)C(=O)[O-] 87359761 572428039 /nfs/dbraw/zinc/42/80/39/572428039.db2.gz WUUFEFIIOFYBCV-SFYZADRCSA-N 0 0 189.255 0.600 10 0 ACAERN O=C1CSC[C@]12CCCNC2=O 76630357 572428055 /nfs/dbraw/zinc/42/80/55/572428055.db2.gz CZBUNDKUQVHRKZ-MRVPVSSYSA-N 0 0 185.248 0.199 10 0 ACAERN O=Cc1noc2c1C[S@](=O)CC2 76629985 572428077 /nfs/dbraw/zinc/42/80/77/572428077.db2.gz LUSKHEXSZJFQDO-LBPRGKRZSA-N 0 0 185.204 0.292 10 0 ACAERN C[C@H](CCCO)N1C(=O)CCC1=O 87361334 572428093 /nfs/dbraw/zinc/42/80/93/572428093.db2.gz ZRRCODVHLOJEPZ-SSDOTTSWSA-N 0 0 185.223 0.296 10 0 ACAERN CCCCNc1nc(N)nc(OC)n1 83823776 572428105 /nfs/dbraw/zinc/42/81/05/572428105.db2.gz FZOMWJBLDFYZFB-UHFFFAOYSA-N 0 0 197.242 0.674 10 0 ACAERN C[C@H]([NH2+]CCc1c[nH]cn1)C(=O)[O-] 83822846 572428116 /nfs/dbraw/zinc/42/81/16/572428116.db2.gz VKUXHLWIXKTHOJ-LURJTMIESA-N 0 0 183.211 0.015 10 0 ACAERN CC(=O)c1noc2c1C[S@](=O)C2 76629974 572428117 /nfs/dbraw/zinc/42/81/17/572428117.db2.gz ADECPGARKVJPSI-GFCCVEGCSA-N 0 0 185.204 0.640 10 0 ACAERN CCOC(=O)[C@@H]1CC(=O)C[C@H](O)C1 76631356 572428184 /nfs/dbraw/zinc/42/81/84/572428184.db2.gz VYOBBZSVDNZIIO-NKWVEPMBSA-N 0 0 186.207 0.280 10 0 ACAERN COC(=O)[C@H](C)[C@@](C)(O)C(C)=O 238798965 572428283 /nfs/dbraw/zinc/42/82/83/572428283.db2.gz JFJPZNQDPOPUHN-YLWLKBPMSA-N 0 0 174.196 0.136 10 0 ACAERN O=[S@]1CCN[C@@H](c2cnoc2)C1 76631470 572428385 /nfs/dbraw/zinc/42/83/85/572428385.db2.gz AAEXMHCTEZVZEN-JMCQJSRRSA-N 0 0 186.236 0.068 10 0 ACAERN CC1=CC(=O)N([C@H](C)CCCO)C1=O 87361310 572428390 /nfs/dbraw/zinc/42/83/90/572428390.db2.gz CKFDRDNSWCLVDU-MRVPVSSYSA-N 0 0 197.234 0.463 10 0 ACAERN C[C@H](CCCO)N1C(=O)CCCC1=O 87361312 572428398 /nfs/dbraw/zinc/42/83/98/572428398.db2.gz MUXYDLPZOTYYLC-MRVPVSSYSA-N 0 0 199.250 0.687 10 0 ACAERN C[C@H](CCCO)[NH2+]C[C@@H](C)C(=O)[O-] 87359892 572428423 /nfs/dbraw/zinc/42/84/23/572428423.db2.gz ZTKDSXMGNZMWKE-HTQZYQBOSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@H](CCCO)N1C(=O)[C@H]2C[C@H]2C1=O 87361320 572428434 /nfs/dbraw/zinc/42/84/34/572428434.db2.gz XWUISRAJSSFGGV-PRJMDXOYSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@H](CCCO)N1C(=O)C=CC1=O 87361308 572428454 /nfs/dbraw/zinc/42/84/54/572428454.db2.gz YTFQUZWWPXMKJO-SSDOTTSWSA-N 0 0 183.207 0.072 10 0 ACAERN C[C@@H](CCCO)N1C(=O)[C@H]2C[C@H]2C1=O 87361319 572428493 /nfs/dbraw/zinc/42/84/93/572428493.db2.gz XWUISRAJSSFGGV-BIIVOSGPSA-N 0 0 197.234 0.152 10 0 ACAERN CCOC(=O)N[C@H](C)CCCO 87361182 572428497 /nfs/dbraw/zinc/42/84/97/572428497.db2.gz ZNCNIXDHIAEPMM-SSDOTTSWSA-N 0 0 175.228 0.894 10 0 ACAERN COC(=O)[C@H](C)C[C@H]1C[C@@H](C)C(=O)N1 238798721 572428498 /nfs/dbraw/zinc/42/84/98/572428498.db2.gz OBZWAUCBXWMROS-BWZBUEFSSA-N 0 0 199.250 0.710 10 0 ACAERN O=C1CSC[C@@]12CCCNC2=O 76630354 572429586 /nfs/dbraw/zinc/42/95/86/572429586.db2.gz CZBUNDKUQVHRKZ-QMMMGPOBSA-N 0 0 185.248 0.199 10 0 ACAERN CC(=O)c1noc2c1C[S@@](=O)C2 76629979 572428536 /nfs/dbraw/zinc/42/85/36/572428536.db2.gz ADECPGARKVJPSI-LBPRGKRZSA-N 0 0 185.204 0.640 10 0 ACAERN C/C=C/CC(=O)N[C@@H](C)C(=O)OC 238798776 572428579 /nfs/dbraw/zinc/42/85/79/572428579.db2.gz SCSYAFFOTBSXSU-KPJROHGDSA-N 0 0 185.223 0.630 10 0 ACAERN C[C@H](CCCO)NC(=O)N(C)C 87361192 572428629 /nfs/dbraw/zinc/42/86/29/572428629.db2.gz IORDMOLSRQFWRR-SSDOTTSWSA-N 0 0 174.244 0.419 10 0 ACAERN CO[C@@H](C)C(=O)Nc1nnc(C)o1 234727104 572428668 /nfs/dbraw/zinc/42/86/68/572428668.db2.gz BJINCCMQWDAROW-BYPYZUCNSA-N 0 0 185.183 0.351 10 0 ACAERN COC(=O)[C@H](C)NC(=O)[C@H]1C=CCC1 238798799 572428699 /nfs/dbraw/zinc/42/86/99/572428699.db2.gz LTBVWOCIHJJVBR-YUMQZZPRSA-N 0 0 197.234 0.630 10 0 ACAERN CCOC(=O)[C@H]1CC(=O)C[C@H](O)C1 76631353 572428729 /nfs/dbraw/zinc/42/87/29/572428729.db2.gz VYOBBZSVDNZIIO-RNFRBKRXSA-N 0 0 186.207 0.280 10 0 ACAERN CCOC(=O)CN[C@@H](C)CCCO 87359519 572428748 /nfs/dbraw/zinc/42/87/48/572428748.db2.gz FCOAJUXGIWSIRY-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN COC(=O)[C@@H](N)C[Si](C)(C)C 196639945 572428801 /nfs/dbraw/zinc/42/88/01/572428801.db2.gz JOKXWWBKWKMUIW-LURJTMIESA-N 0 0 175.304 0.825 10 0 ACAERN [NH3+][C@@H](CCc1cscn1)C(=O)[O-] 76631409 572428811 /nfs/dbraw/zinc/42/88/11/572428811.db2.gz ZSENICNLSRFNSO-LURJTMIESA-N 0 0 186.236 0.488 10 0 ACAERN C[C@@H](CCCO)[NH2+]C[C@H](C)C(=O)[O-] 87359893 572428833 /nfs/dbraw/zinc/42/88/33/572428833.db2.gz ZTKDSXMGNZMWKE-YUMQZZPRSA-N 0 0 189.255 0.458 10 0 ACAERN O=Cc1noc2c1C[S@@](=O)CC2 76629990 572428836 /nfs/dbraw/zinc/42/88/36/572428836.db2.gz LUSKHEXSZJFQDO-GFCCVEGCSA-N 0 0 185.204 0.292 10 0 ACAERN Nc1cnoc1[C@@H]1CC[S@@](=O)C1 76631425 572428863 /nfs/dbraw/zinc/42/88/63/572428863.db2.gz VBRBATXANMBTLR-KQDJYFMNSA-N 0 0 186.236 0.493 10 0 ACAERN C[C@@H](CCCO)NC(=O)N(C)C 87361191 572428873 /nfs/dbraw/zinc/42/88/73/572428873.db2.gz IORDMOLSRQFWRR-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN CCOC(=O)CN[C@H](C)CCCO 87359520 572428895 /nfs/dbraw/zinc/42/88/95/572428895.db2.gz FCOAJUXGIWSIRY-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN Nc1cnoc1[C@@H]1CC[S@](=O)C1 76631429 572428925 /nfs/dbraw/zinc/42/89/25/572428925.db2.gz VBRBATXANMBTLR-DAZVOFDJSA-N 0 0 186.236 0.493 10 0 ACAERN O=CNCc1nc2c(s1)CCC2 197274609 572428971 /nfs/dbraw/zinc/42/89/71/572428971.db2.gz NFYHURCTGFQGTA-UHFFFAOYSA-N 0 0 182.248 0.878 10 0 ACAERN CCn1cc(-c2cnnc(N)n2)cn1 44496706 572428973 /nfs/dbraw/zinc/42/89/73/572428973.db2.gz NKJVXCLTYNHLHY-UHFFFAOYSA-N 0 0 190.210 0.337 10 0 ACAERN C[C@@H]1CC(=O)N([C@H](C)CCCO)C1=O 87361336 572428998 /nfs/dbraw/zinc/42/89/98/572428998.db2.gz LCSUXULWTLSMNT-HTQZYQBOSA-N 0 0 199.250 0.542 10 0 ACAERN Nc1cnc(NCCCCO)nc1 236368039 572429024 /nfs/dbraw/zinc/42/90/24/572429024.db2.gz FLNNQWWASAICNB-UHFFFAOYSA-N 0 0 182.227 0.243 10 0 ACAERN CCOC(=O)C[C@@H]1C[NH2+]CCC1=O 76630260 572429067 /nfs/dbraw/zinc/42/90/67/572429067.db2.gz MKWSVSIWGURYCA-SSDOTTSWSA-N 0 0 185.223 0.118 10 0 ACAERN COC(=O)[C@H](N)C[Si](C)(C)C 196639936 572429097 /nfs/dbraw/zinc/42/90/97/572429097.db2.gz JOKXWWBKWKMUIW-ZCFIWIBFSA-N 0 0 175.304 0.825 10 0 ACAERN Nc1noc2c1CC[S@@](=O)CC2 76631450 572429160 /nfs/dbraw/zinc/42/91/60/572429160.db2.gz HRVORUYISUSGDB-LBPRGKRZSA-N 0 0 186.236 0.104 10 0 ACAERN COC(=O)N[C@@H](C)CCCO 87361189 572429168 /nfs/dbraw/zinc/42/91/68/572429168.db2.gz POONEYAHFBYSPV-LURJTMIESA-N 0 0 161.201 0.503 10 0 ACAERN O=[S@]1CCN[C@H](c2cnoc2)C1 76631467 572429191 /nfs/dbraw/zinc/42/91/91/572429191.db2.gz AAEXMHCTEZVZEN-JVXZTZIISA-N 0 0 186.236 0.068 10 0 ACAERN COC[C@@H](NN)[C@H]1CC1(C)C 234725447 572429242 /nfs/dbraw/zinc/42/92/42/572429242.db2.gz HFALVAIKRQZMMK-RNFRBKRXSA-N 0 0 158.245 0.511 10 0 ACAERN O=C(NC[C@H]1CCOC1)n1ccnc1 61147320 572429274 /nfs/dbraw/zinc/42/92/74/572429274.db2.gz DVLHNJTUCBEALE-MRVPVSSYSA-N 0 0 195.222 0.477 10 0 ACAERN CCOCCOc1cnc(N)cn1 83824851 572429297 /nfs/dbraw/zinc/42/92/97/572429297.db2.gz DDBGRMGQGPSHJH-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN CC[C@@H]([NH2+][C@@H](C)CCCO)C(=O)[O-] 87359760 572429299 /nfs/dbraw/zinc/42/92/99/572429299.db2.gz WUUFEFIIOFYBCV-JGVFFNPUSA-N 0 0 189.255 0.600 10 0 ACAERN CC(=O)CC(=O)N[C@H](C)CCCO 87360326 572429328 /nfs/dbraw/zinc/42/93/28/572429328.db2.gz HXIYEKMFMHECIQ-SSDOTTSWSA-N 0 0 187.239 0.243 10 0 ACAERN Cc1ccc(OC[C@H]([NH3+])C(=O)[O-])cn1 83831161 572429331 /nfs/dbraw/zinc/42/93/31/572429331.db2.gz XUKDTDFXIHTHSE-QMMMGPOBSA-N 0 0 196.206 0.181 10 0 ACAERN O=[S@@]1CCN[C@H](c2ccno2)C1 76631461 572429470 /nfs/dbraw/zinc/42/94/70/572429470.db2.gz JXEBCAPZXCDXDH-QTTZVWFDSA-N 0 0 186.236 0.068 10 0 ACAERN O=[S@@]1CCN[C@H](c2cnoc2)C1 76631473 572429477 /nfs/dbraw/zinc/42/94/77/572429477.db2.gz AAEXMHCTEZVZEN-MADCSZMMSA-N 0 0 186.236 0.068 10 0 ACAERN Nc1noc2c1CC[S@](=O)CC2 76631453 572429513 /nfs/dbraw/zinc/42/95/13/572429513.db2.gz HRVORUYISUSGDB-GFCCVEGCSA-N 0 0 186.236 0.104 10 0 ACAERN COC(=O)N[C@H](C)CCCO 87361190 572429588 /nfs/dbraw/zinc/42/95/88/572429588.db2.gz POONEYAHFBYSPV-ZCFIWIBFSA-N 0 0 161.201 0.503 10 0 ACAERN CN1CCC(=O)C[C@H]1c1cnn(C)c1 687824100 572430231 /nfs/dbraw/zinc/43/02/31/572430231.db2.gz CVHFPLPJGUQFMQ-JTQLQIEISA-N 0 0 193.250 0.756 10 0 ACAERN C[N@@H+]1CCCC(=O)[C@H](CC(=O)[O-])C1 76630103 572429643 /nfs/dbraw/zinc/42/96/43/572429643.db2.gz WQKCSBGKIWZMLM-SSDOTTSWSA-N 0 0 185.223 0.372 10 0 ACAERN Nc1cnc(NCCCCO)s1 236368047 572429667 /nfs/dbraw/zinc/42/96/67/572429667.db2.gz PXSKKNRCNSHAQS-UHFFFAOYSA-N 0 0 187.268 0.910 10 0 ACAERN COC1(OC)CCC(=O)[C@@H]2O[C@@H]21 196637368 572429678 /nfs/dbraw/zinc/42/96/78/572429678.db2.gz VBGKKGXRLDOBLK-BQBZGAKWSA-N 0 0 172.180 0.106 10 0 ACAERN CC1=CC(=O)N([C@@H](C)CCCO)C1=O 87361309 572429709 /nfs/dbraw/zinc/42/97/09/572429709.db2.gz CKFDRDNSWCLVDU-QMMMGPOBSA-N 0 0 197.234 0.463 10 0 ACAERN CC(O)=CC(=O)[C@@H]1CCCCNC1=O 196640288 572429720 /nfs/dbraw/zinc/42/97/20/572429720.db2.gz LLXMKWSJJWCYTC-QMMMGPOBSA-N 0 0 197.234 0.451 10 0 ACAERN CC(=O)CC(=O)N[C@@H](C)CCCO 87360325 572429731 /nfs/dbraw/zinc/42/97/31/572429731.db2.gz HXIYEKMFMHECIQ-ZETCQYMHSA-N 0 0 187.239 0.243 10 0 ACAERN CC[C@@H]([NH2+][C@H](C)CCCO)C(=O)[O-] 87359762 572429737 /nfs/dbraw/zinc/42/97/37/572429737.db2.gz WUUFEFIIOFYBCV-HTQZYQBOSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@@H](CCCO)N1C(=O)C=CC1=O 87361307 572429748 /nfs/dbraw/zinc/42/97/48/572429748.db2.gz YTFQUZWWPXMKJO-ZETCQYMHSA-N 0 0 183.207 0.072 10 0 ACAERN COC[C@@H](NN)[C@@H]1CC1(C)C 234725209 572429759 /nfs/dbraw/zinc/42/97/59/572429759.db2.gz HFALVAIKRQZMMK-NKWVEPMBSA-N 0 0 158.245 0.511 10 0 ACAERN C[C@H](CCCO)[NH2+]CCCC(=O)[O-] 87359890 572429776 /nfs/dbraw/zinc/42/97/76/572429776.db2.gz QGYHSDLYEUFYNW-MRVPVSSYSA-N 0 0 189.255 0.602 10 0 ACAERN C[C@@H](CCCO)[NH2+]CCCC(=O)[O-] 87359889 572429795 /nfs/dbraw/zinc/42/97/95/572429795.db2.gz QGYHSDLYEUFYNW-QMMMGPOBSA-N 0 0 189.255 0.602 10 0 ACAERN Cc1ccc(OC[C@@H]([NH3+])C(=O)[O-])cn1 83831164 572429803 /nfs/dbraw/zinc/42/98/03/572429803.db2.gz XUKDTDFXIHTHSE-MRVPVSSYSA-N 0 0 196.206 0.181 10 0 ACAERN COC[C@@H]1CCCN(C(N)=S)C1 234724231 572429854 /nfs/dbraw/zinc/42/98/54/572429854.db2.gz GFPYINNOCXPWGG-SSDOTTSWSA-N 0 0 188.296 0.588 10 0 ACAERN C[N@@H+]1CCCC(=O)[C@@H](CC(=O)[O-])C1 76630108 572429865 /nfs/dbraw/zinc/42/98/65/572429865.db2.gz WQKCSBGKIWZMLM-ZETCQYMHSA-N 0 0 185.223 0.372 10 0 ACAERN C[C@@H](CCCO)[NH2+]C[C@@H](C)C(=O)[O-] 87359891 572429888 /nfs/dbraw/zinc/42/98/88/572429888.db2.gz ZTKDSXMGNZMWKE-SFYZADRCSA-N 0 0 189.255 0.458 10 0 ACAERN [NH3+]CCSCC1(CC(=O)[O-])CC1 83827903 572429893 /nfs/dbraw/zinc/42/98/93/572429893.db2.gz LNENYGSELYIRTG-UHFFFAOYSA-N 0 0 189.280 0.933 10 0 ACAERN COC(=O)[C@H](C)C[C@@H]1CCC(=O)N1 238798703 572429905 /nfs/dbraw/zinc/42/99/05/572429905.db2.gz HNPFQHHFASYSDY-RQJHMYQMSA-N 0 0 185.223 0.464 10 0 ACAERN C[C@@H](C[NH2+][C@H](C)CCCO)C(=O)[O-] 87359894 572429910 /nfs/dbraw/zinc/42/99/10/572429910.db2.gz ZTKDSXMGNZMWKE-JGVFFNPUSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@@H](CCCO)N1C(=O)C[C@@H](C)C1=O 87361335 572429924 /nfs/dbraw/zinc/42/99/24/572429924.db2.gz LCSUXULWTLSMNT-SFYZADRCSA-N 0 0 199.250 0.542 10 0 ACAERN CCOC(=O)C[C@H]1NCCCS1 83824024 572429964 /nfs/dbraw/zinc/42/99/64/572429964.db2.gz BNLZYPATURHSCI-ZETCQYMHSA-N 0 0 189.280 0.992 10 0 ACAERN CCOCCOc1cc(N)nc(N)n1 83825009 572429967 /nfs/dbraw/zinc/42/99/67/572429967.db2.gz PWPIGRMOLRNDMM-UHFFFAOYSA-N 0 0 198.226 0.056 10 0 ACAERN CN[C@@](C)(C(=O)OC)C1(C)CC1 87364458 572430161 /nfs/dbraw/zinc/43/01/61/572430161.db2.gz GFMMQMMIPNOADZ-VIFPVBQESA-N 0 0 171.240 0.938 10 0 ACAERN CN1CCC(=O)C[C@@H]1c1cnn(C)c1 687824101 572430180 /nfs/dbraw/zinc/43/01/80/572430180.db2.gz CVHFPLPJGUQFMQ-SNVBAGLBSA-N 0 0 193.250 0.756 10 0 ACAERN COC(=O)[C@H](C)NC(=O)[C@@H]1C=CCC1 238798812 572430216 /nfs/dbraw/zinc/43/02/16/572430216.db2.gz LTBVWOCIHJJVBR-JGVFFNPUSA-N 0 0 197.234 0.630 10 0 ACAERN Nc1ccc(SC[C@@H](O)CO)cc1 83824738 572430248 /nfs/dbraw/zinc/43/02/48/572430248.db2.gz YPMJGZHHNDCJEQ-QMMMGPOBSA-N 0 0 199.275 0.714 10 0 ACAERN CCCCC[C@@](C)(O)C(N)=O 83825037 572430256 /nfs/dbraw/zinc/43/02/56/572430256.db2.gz VWVHPNOYUATBTA-MRVPVSSYSA-N 0 0 159.229 0.803 10 0 ACAERN COC(=O)CNCc1ccccc1N 83824195 572430272 /nfs/dbraw/zinc/43/02/72/572430272.db2.gz IUENSDBZQCOIES-UHFFFAOYSA-N 0 0 194.234 0.531 10 0 ACAERN CN1CC(=O)[C@H](Cc2ccncc2)C1 76634396 572430285 /nfs/dbraw/zinc/43/02/85/572430285.db2.gz NDDYXOXXZJZGCJ-SNVBAGLBSA-N 0 0 190.246 0.755 10 0 ACAERN COc1cnc2c(C=O)cn(C)c2n1 76634854 572430329 /nfs/dbraw/zinc/43/03/29/572430329.db2.gz KPVYUWWLMJUASU-UHFFFAOYSA-N 0 0 191.190 0.789 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](O)C(C)(C)C 83825193 572430342 /nfs/dbraw/zinc/43/03/42/572430342.db2.gz LCSYHTMQWOIVFL-RQJHMYQMSA-N 0 0 189.255 0.284 10 0 ACAERN CC[C@@H](CCO)CNCC(=O)OC 87366826 572430537 /nfs/dbraw/zinc/43/05/37/572430537.db2.gz LPYDQJWKKIMUSK-QMMMGPOBSA-N 0 0 189.255 0.158 10 0 ACAERN CC[C@@H](O)C(=O)N[C@@H](C)C(C)C 308020501 572430565 /nfs/dbraw/zinc/43/05/65/572430565.db2.gz UQQTWARWFOPDHA-JGVFFNPUSA-N 0 0 173.256 0.918 10 0 ACAERN CC[C@H](O)C(=O)N[C@@H](C)C(C)C 308020504 572430580 /nfs/dbraw/zinc/43/05/80/572430580.db2.gz UQQTWARWFOPDHA-YUMQZZPRSA-N 0 0 173.256 0.918 10 0 ACAERN COCCN(C)c1cnc(N)cn1 83825642 572430581 /nfs/dbraw/zinc/43/05/81/572430581.db2.gz AAHNLWLGDANOHX-UHFFFAOYSA-N 0 0 182.227 0.141 10 0 ACAERN CC[C@H](CCO)C[NH2+]CCC(=O)[O-] 87366319 572430635 /nfs/dbraw/zinc/43/06/35/572430635.db2.gz NHMNGRZEHBDUNE-MRVPVSSYSA-N 0 0 189.255 0.459 10 0 ACAERN CCOC(=O)[C@@H](N)[C@H](O)C(C)(C)C 83825194 572431273 /nfs/dbraw/zinc/43/12/73/572431273.db2.gz LCSYHTMQWOIVFL-BQBZGAKWSA-N 0 0 189.255 0.284 10 0 ACAERN [NH3+]CCn1cc(C(=O)[O-])nc1Cl 76634017 572430682 /nfs/dbraw/zinc/43/06/82/572430682.db2.gz FEKMDECJXVJMLV-UHFFFAOYSA-N 0 0 189.602 0.193 10 0 ACAERN CN1CC(=O)[C@@H](Cc2cccnc2)C1 76634390 572430693 /nfs/dbraw/zinc/43/06/93/572430693.db2.gz CWWDOTIFNCXKER-JTQLQIEISA-N 0 0 190.246 0.755 10 0 ACAERN Cn1c2c(c3c1CNCC3=O)CCC2 76634442 572430717 /nfs/dbraw/zinc/43/07/17/572430717.db2.gz INQYKAGKZFQFPR-UHFFFAOYSA-N 0 0 190.246 0.800 10 0 ACAERN CC[C@@H](CCO)C[NH2+]CC(=O)[O-] 87366386 572430752 /nfs/dbraw/zinc/43/07/52/572430752.db2.gz YRENWBFVNAPOIM-ZETCQYMHSA-N 0 0 175.228 0.069 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H](O)C(C)(C)C 83825195 572430809 /nfs/dbraw/zinc/43/08/09/572430809.db2.gz LCSYHTMQWOIVFL-RNFRBKRXSA-N 0 0 189.255 0.284 10 0 ACAERN CCOCCN(C)c1ncc(N)cn1 83825648 572430825 /nfs/dbraw/zinc/43/08/25/572430825.db2.gz BUSBFYCXSCIWAM-UHFFFAOYSA-N 0 0 196.254 0.532 10 0 ACAERN CCCCCc1nnc(N)n1N 83824554 572430866 /nfs/dbraw/zinc/43/08/66/572430866.db2.gz RFPNWMGFDUWBDB-UHFFFAOYSA-N 0 0 169.232 0.307 10 0 ACAERN Nc1ccc(SC[C@H](O)CO)cc1 83824737 572430929 /nfs/dbraw/zinc/43/09/29/572430929.db2.gz YPMJGZHHNDCJEQ-MRVPVSSYSA-N 0 0 199.275 0.714 10 0 ACAERN CC[C@H](CCO)CNCC(=O)OC 87366828 572430942 /nfs/dbraw/zinc/43/09/42/572430942.db2.gz LPYDQJWKKIMUSK-MRVPVSSYSA-N 0 0 189.255 0.158 10 0 ACAERN C/C=C/C(=O)N1CC[C@@H](C(=O)OC)C1 88353922 572430976 /nfs/dbraw/zinc/43/09/76/572430976.db2.gz ONJCEEFVZICWKA-MPJRPATESA-N 0 0 197.234 0.584 10 0 ACAERN O=C1CNCC[C@H]1Cc1ccccn1 76634353 572431041 /nfs/dbraw/zinc/43/10/41/572431041.db2.gz BJSSWNGFWDSOOM-VIFPVBQESA-N 0 0 190.246 0.803 10 0 ACAERN COCCCOc1cnc(N)cn1 83824852 572431058 /nfs/dbraw/zinc/43/10/58/572431058.db2.gz UUMAMHFZOACVOD-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN Cn1c(C[NH3+])ccc1Cc1cc[nH]n1 76634533 572431095 /nfs/dbraw/zinc/43/10/95/572431095.db2.gz HOTRYEYYNUGALQ-UHFFFAOYSA-N 0 0 190.250 0.798 10 0 ACAERN COC(=O)[C@H](C)n1ccnc1[C@H](C)[NH3+] 238799047 572431155 /nfs/dbraw/zinc/43/11/55/572431155.db2.gz REFZWFKHMKCKLO-BQBZGAKWSA-N 0 0 197.238 0.637 10 0 ACAERN CCCCC[C@](C)(O)C(N)=O 83825035 572431321 /nfs/dbraw/zinc/43/13/21/572431321.db2.gz VWVHPNOYUATBTA-QMMMGPOBSA-N 0 0 159.229 0.803 10 0 ACAERN CCCNC(=O)OCC(=O)OCC 238239449 572431342 /nfs/dbraw/zinc/43/13/42/572431342.db2.gz TXRZAYTZKGKNFV-UHFFFAOYSA-N 0 0 189.211 0.686 10 0 ACAERN CN[C@](C)(C(=O)OC)C1(C)CC1 87364456 572431546 /nfs/dbraw/zinc/43/15/46/572431546.db2.gz GFMMQMMIPNOADZ-SECBINFHSA-N 0 0 171.240 0.938 10 0 ACAERN CCCC(=O)OC[C@H](O)COCC 238238733 572431395 /nfs/dbraw/zinc/43/13/95/572431395.db2.gz QUCMDOPEPZNSRB-MRVPVSSYSA-N 0 0 190.239 0.727 10 0 ACAERN 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0 185.179 0.208 10 0 ACAERN CCOC(=O)C[C@@H]1NCCCS1 83824023 572431637 /nfs/dbraw/zinc/43/16/37/572431637.db2.gz BNLZYPATURHSCI-SSDOTTSWSA-N 0 0 189.280 0.992 10 0 ACAERN CC[C@H](CCO)C[NH2+]CC(=O)[O-] 87366389 572431654 /nfs/dbraw/zinc/43/16/54/572431654.db2.gz YRENWBFVNAPOIM-SSDOTTSWSA-N 0 0 175.228 0.069 10 0 ACAERN [NH3+][C@@H](COCc1ccco1)C(=O)[O-] 83828214 572431688 /nfs/dbraw/zinc/43/16/88/572431688.db2.gz PXGXMDGBROZIKS-ZETCQYMHSA-N 0 0 185.179 0.208 10 0 ACAERN Cn1c(C2CC2)nc2c1CNCC2=O 76635028 572431712 /nfs/dbraw/zinc/43/17/12/572431712.db2.gz BCBNTQDOIOCSMP-UHFFFAOYSA-N 0 0 191.234 0.583 10 0 ACAERN O=C1CNCC[C@@H]1Cc1ccncc1 76634373 572431758 /nfs/dbraw/zinc/43/17/58/572431758.db2.gz MROXBDNBMJHJFA-SNVBAGLBSA-N 0 0 190.246 0.803 10 0 ACAERN Cn1cc(-c2ncnn2C)cc1C=O 76634168 572431776 /nfs/dbraw/zinc/43/17/76/572431776.db2.gz FBTVDRLMNCRNJD-UHFFFAOYSA-N 0 0 190.206 0.633 10 0 ACAERN CCC[C@H]1CCS(=O)(=O)CC1=O 76634554 572431802 /nfs/dbraw/zinc/43/18/02/572431802.db2.gz 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/nfs/dbraw/zinc/43/19/67/572431967.db2.gz ONJCEEFVZICWKA-RTMURIBGSA-N 0 0 197.234 0.584 10 0 ACAERN CN1CC(=O)[C@@H](Cc2ccncc2)C1 76634394 572432048 /nfs/dbraw/zinc/43/20/48/572432048.db2.gz NDDYXOXXZJZGCJ-JTQLQIEISA-N 0 0 190.246 0.755 10 0 ACAERN CCN(OC)C(=O)n1ccnc1 308021968 572432050 /nfs/dbraw/zinc/43/20/50/572432050.db2.gz UWGVCWZPJSSJAL-UHFFFAOYSA-N 0 0 169.184 0.735 10 0 ACAERN C=CC(=O)NC[C@@H](CC)CCO 87365223 572432105 /nfs/dbraw/zinc/43/21/05/572432105.db2.gz ISOIHMWZOZVWOS-QMMMGPOBSA-N 0 0 171.240 0.697 10 0 ACAERN O=C1CNCC[C@@H]1Cc1cccnc1 76634362 572432293 /nfs/dbraw/zinc/43/22/93/572432293.db2.gz XNJGDCWNNSWUFY-SNVBAGLBSA-N 0 0 190.246 0.803 10 0 ACAERN CN1CC(=O)[C@H](Cc2cccnc2)C1 76634392 572432325 /nfs/dbraw/zinc/43/23/25/572432325.db2.gz CWWDOTIFNCXKER-SNVBAGLBSA-N 0 0 190.246 0.755 10 0 ACAERN CCCn1ncnc1C(=O)OC 308022053 572432487 /nfs/dbraw/zinc/43/24/87/572432487.db2.gz VESCSRNKTFGMNC-UHFFFAOYSA-N 0 0 169.184 0.475 10 0 ACAERN CCCC(=O)OC/C=C/CO 238238884 572432574 /nfs/dbraw/zinc/43/25/74/572432574.db2.gz UNYPBIOQFWTLEP-ONEGZZNKSA-N 0 0 158.197 0.878 10 0 ACAERN CC[C@@H](CCO)C[NH2+]CCC(=O)[O-] 87366317 572432581 /nfs/dbraw/zinc/43/25/81/572432581.db2.gz NHMNGRZEHBDUNE-QMMMGPOBSA-N 0 0 189.255 0.459 10 0 ACAERN O=C1CCCN[C@@H]1Cc1ccncc1 76634464 572432591 /nfs/dbraw/zinc/43/25/91/572432591.db2.gz APHJIAOMVNYSIY-SNVBAGLBSA-N 0 0 190.246 0.945 10 0 ACAERN O=C1CNCC[C@H]1Cc1ccncc1 76634369 572432612 /nfs/dbraw/zinc/43/26/12/572432612.db2.gz MROXBDNBMJHJFA-JTQLQIEISA-N 0 0 190.246 0.803 10 0 ACAERN O=C1CCCN[C@@H]1Cc1ccccn1 76634467 572433710 /nfs/dbraw/zinc/43/37/10/572433710.db2.gz NLUDMXZATZDLOC-SNVBAGLBSA-N 0 0 190.246 0.945 10 0 ACAERN O=C1CCCN[C@@H]1Cc1cccnc1 76634474 572432653 /nfs/dbraw/zinc/43/26/53/572432653.db2.gz OHMDBUQPMQOMPD-SNVBAGLBSA-N 0 0 190.246 0.945 10 0 ACAERN CC[C@@H](NN)c1ncnn1CC 308022728 572432678 /nfs/dbraw/zinc/43/26/78/572432678.db2.gz VHWHVNBSIYXMOT-ZCFIWIBFSA-N 0 0 169.232 0.212 10 0 ACAERN COC(=O)C(O)=CC(=O)C1(C)CC1 87364706 572432680 /nfs/dbraw/zinc/43/26/80/572432680.db2.gz NNYHKALTUMPPMQ-UHFFFAOYSA-N 0 0 184.191 0.488 10 0 ACAERN CCC[C@@H]1CCS(=O)(=O)CC1=O 76634552 572432695 /nfs/dbraw/zinc/43/26/95/572432695.db2.gz HXKNGFRYPKAWHI-SSDOTTSWSA-N 0 0 190.264 0.790 10 0 ACAERN O=[S@@]1CC[C@@]2(C[C@H](O)CCO2)C1 76634621 572432728 /nfs/dbraw/zinc/43/27/28/572432728.db2.gz XRTCBPFXPAIBPU-RWYTXXIDSA-N 0 0 190.264 0.049 10 0 ACAERN O=[S@@]1CC[C@]2(C[C@H](O)CCO2)C1 76634620 572432780 /nfs/dbraw/zinc/43/27/80/572432780.db2.gz XRTCBPFXPAIBPU-LWINAJNOSA-N 0 0 190.264 0.049 10 0 ACAERN O=C1CCCN[C@H]1Cc1ccccn1 76634471 572432873 /nfs/dbraw/zinc/43/28/73/572432873.db2.gz NLUDMXZATZDLOC-JTQLQIEISA-N 0 0 190.246 0.945 10 0 ACAERN COCC[C@@H](O)c1cn(C)cn1 308022026 572432913 /nfs/dbraw/zinc/43/29/13/572432913.db2.gz VAUUQYVIFHVWAK-MRVPVSSYSA-N 0 0 170.212 0.490 10 0 ACAERN C[C@H]([NH2+]CC(=O)[O-])c1cn[nH]c1 308022052 572433074 /nfs/dbraw/zinc/43/30/74/572433074.db2.gz VEBHLBDCDZBDOA-YFKPBYRVSA-N 0 0 169.184 0.145 10 0 ACAERN CN1CC(=O)[C@H](Cc2ccccn2)C1 76634385 572433045 /nfs/dbraw/zinc/43/30/45/572433045.db2.gz YMWPKCQJNFGYBS-SECBINFHSA-N 0 0 190.246 0.755 10 0 ACAERN Cc1cc2c(cc1N)N(C)CC(=O)N2 76635001 572433130 /nfs/dbraw/zinc/43/31/30/572433130.db2.gz PUEUYBHIWFELKQ-UHFFFAOYSA-N 0 0 191.234 0.966 10 0 ACAERN [NH3+]CCn1c(C(=O)[O-])cnc1Cl 76634015 572433145 /nfs/dbraw/zinc/43/31/45/572433145.db2.gz OHSYXWLQZCRYKB-UHFFFAOYSA-N 0 0 189.602 0.193 10 0 ACAERN COCC[C@H](O)c1cn(C)cn1 308022027 572433734 /nfs/dbraw/zinc/43/37/34/572433734.db2.gz VAUUQYVIFHVWAK-QMMMGPOBSA-N 0 0 170.212 0.490 10 0 ACAERN CN1CC(=O)Nc2ccc(C=O)cc21 76634060 572433334 /nfs/dbraw/zinc/43/33/34/572433334.db2.gz ASMWRQXCUKWCLH-UHFFFAOYSA-N 0 0 190.202 0.887 10 0 ACAERN COC(=O)[C@@](C)(N)[C@H]1CCC(=O)C1 207624902 572433349 /nfs/dbraw/zinc/43/33/49/572433349.db2.gz NXEAVYUSWACISC-RCOVLWMOSA-N 0 0 185.223 0.246 10 0 ACAERN O=C1CNCC[C@H]1Cc1cccnc1 76634361 572433357 /nfs/dbraw/zinc/43/33/57/572433357.db2.gz XNJGDCWNNSWUFY-JTQLQIEISA-N 0 0 190.246 0.803 10 0 ACAERN C[C@@H]([NH2+]CC(=O)[O-])c1cn[nH]c1 308022051 572433360 /nfs/dbraw/zinc/43/33/60/572433360.db2.gz VEBHLBDCDZBDOA-RXMQYKEDSA-N 0 0 169.184 0.145 10 0 ACAERN CCOC(=O)C(O)=CC(=O)C1(C)CC1 87364704 572433386 /nfs/dbraw/zinc/43/33/86/572433386.db2.gz GLMRSHCLJNHVIQ-UHFFFAOYSA-N 0 0 198.218 0.878 10 0 ACAERN CO[C@@H](C)C1=N[C@@H](C(C)C)C(=O)N1 234728709 572433394 /nfs/dbraw/zinc/43/33/94/572433394.db2.gz PYBAZPDOFNXDPE-BQBZGAKWSA-N 0 0 184.239 0.574 10 0 ACAERN COCC(C)(C)[C@H]([NH3+])CC(=O)[O-] 207091398 572433409 /nfs/dbraw/zinc/43/34/09/572433409.db2.gz DQTKXPFNRSZGHR-ZCFIWIBFSA-N 0 0 175.228 0.461 10 0 ACAERN O=C1CCCN[C@H]1Cc1cccnc1 76634476 572433487 /nfs/dbraw/zinc/43/34/87/572433487.db2.gz OHMDBUQPMQOMPD-JTQLQIEISA-N 0 0 190.246 0.945 10 0 ACAERN C/C=C/C(=O)NCCOCC 88353854 572433513 /nfs/dbraw/zinc/43/35/13/572433513.db2.gz HISAOFUZJMVIOO-HWKANZROSA-N 0 0 157.213 0.715 10 0 ACAERN CC[C@H](NN)c1ncnn1CC 308022723 572433567 /nfs/dbraw/zinc/43/35/67/572433567.db2.gz VHWHVNBSIYXMOT-LURJTMIESA-N 0 0 169.232 0.212 10 0 ACAERN [NH3+][C@@H](CSCC1CCC1)C(=O)[O-] 83839157 572433591 /nfs/dbraw/zinc/43/35/91/572433591.db2.gz SFSRBQCFBGAIQN-ZETCQYMHSA-N 0 0 189.280 0.932 10 0 ACAERN [NH3+]Cc1ccc(CNCCF)o1 308021381 572433635 /nfs/dbraw/zinc/43/36/35/572433635.db2.gz UUWNTUHIDKFQNG-UHFFFAOYSA-N 0 0 172.203 0.797 10 0 ACAERN COC(=O)[C@](C)(N)[C@@H]1CCC(=O)C1 207624812 572433866 /nfs/dbraw/zinc/43/38/66/572433866.db2.gz NXEAVYUSWACISC-HZGVNTEJSA-N 0 0 185.223 0.246 10 0 ACAERN COC(=O)[C@H](F)C(F)(F)[C@H](C)O 238799929 572434047 /nfs/dbraw/zinc/43/40/47/572434047.db2.gz LZVBFCUVPUXHFC-IMJSIDKUSA-N 0 0 186.129 0.514 10 0 ACAERN COC(=O)[C@](C)(NC(C)=O)SC 238799542 572434074 /nfs/dbraw/zinc/43/40/74/572434074.db2.gz WDQVMMDTRXUNRL-SSDOTTSWSA-N 0 0 191.252 0.375 10 0 ACAERN COC(=O)[C@H](N)CCCCCCO 238800106 572434093 /nfs/dbraw/zinc/43/40/93/572434093.db2.gz ZDRPWDXSOVTFFY-MRVPVSSYSA-N 0 0 189.255 0.430 10 0 ACAERN CCOC(=O)/C(C)=C/COC(N)=O 308026403 572434098 /nfs/dbraw/zinc/43/40/98/572434098.db2.gz XNWJHWZXSXLIBN-GQCTYLIASA-N 0 0 187.195 0.591 10 0 ACAERN C[C@@H]1SCC[C@H]1[C@@H](C[NH3+])C(=O)[O-] 76633712 572434207 /nfs/dbraw/zinc/43/42/07/572434207.db2.gz DVEYHJPHSMJATD-RRKCRQDMSA-N 0 0 189.280 0.788 10 0 ACAERN COC(=O)[C@H](CSC)NC=S 238799605 572434221 /nfs/dbraw/zinc/43/42/21/572434221.db2.gz YMHPPWZGZASVGL-YFKPBYRVSA-N 0 0 193.293 0.438 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CCS[C@H]1C 76633684 572434238 /nfs/dbraw/zinc/43/42/38/572434238.db2.gz VBLJIUABXJMWLC-XVMARJQXSA-N 0 0 189.280 0.801 10 0 ACAERN CC[C@H](C)O[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1 207108776 572434309 /nfs/dbraw/zinc/43/43/09/572434309.db2.gz KBUXPVYGPIRJDO-BIIVOSGPSA-N 0 0 187.239 0.617 10 0 ACAERN CC(C)(C)c1[nH]nc2c1C(=O)CNC2 76635867 572434326 /nfs/dbraw/zinc/43/43/26/572434326.db2.gz VKFYLFAXKKUKHO-UHFFFAOYSA-N 0 0 193.250 0.993 10 0 ACAERN COC(=O)[C@](C)(NC=O)C1CCCC1 238799570 572434383 /nfs/dbraw/zinc/43/43/83/572434383.db2.gz SGYKITCXGCQKTB-SNVBAGLBSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@@H](CO)CNC(=O)NC1CC1 88390005 572434404 /nfs/dbraw/zinc/43/44/04/572434404.db2.gz YTKPJPNZOVASAW-ZCFIWIBFSA-N 0 0 172.228 0.076 10 0 ACAERN COC[C@H]([NH2+]C1(C)CC1)C(=O)[O-] 234729615 572434425 /nfs/dbraw/zinc/43/44/25/572434425.db2.gz ZNNINCIZTNDIOB-LURJTMIESA-N 0 0 173.212 0.228 10 0 ACAERN CO[C@H](C1=NC(C)(C)C(=O)N1)C(C)C 234732328 572434445 /nfs/dbraw/zinc/43/44/45/572434445.db2.gz AJVUZBNVEKRIBL-ZETCQYMHSA-N 0 0 198.266 0.964 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CCS[C@H]1C 76633688 572434456 /nfs/dbraw/zinc/43/44/56/572434456.db2.gz VBLJIUABXJMWLC-ACZMJKKPSA-N 0 0 189.280 0.801 10 0 ACAERN CCOC(=O)/C=C\C[NH2+]C[C@H](C)O 308025393 572434465 /nfs/dbraw/zinc/43/44/65/572434465.db2.gz VKPSJWSGLZSLOB-LGYSABEFSA-N 0 0 187.239 0.076 10 0 ACAERN CN1C[C@H]2C[NH2+]CCN2c2ccoc21 76635820 572434478 /nfs/dbraw/zinc/43/44/78/572434478.db2.gz WHLYMCKPJIWKFA-MRVPVSSYSA-N 0 0 193.250 0.508 10 0 ACAERN O=C1Nc2occc2N2CC[NH2+]C[C@H]12 76635674 572434490 /nfs/dbraw/zinc/43/44/90/572434490.db2.gz DAOUBPYZHCZMBK-SSDOTTSWSA-N 0 0 193.206 0.010 10 0 ACAERN CN(CC(=O)C[NH3+])Cc1ccccc1 76635504 572434500 /nfs/dbraw/zinc/43/45/00/572434500.db2.gz YMOMKMSEKWLBEI-UHFFFAOYSA-N 0 0 192.262 0.646 10 0 ACAERN C[C@@H]1Nc2ccc(CO)cc2NC1=O 76635360 572434506 /nfs/dbraw/zinc/43/45/06/572434506.db2.gz APLLJBKOIWCGGE-LURJTMIESA-N 0 0 192.218 0.931 10 0 ACAERN CC/C=C/C(=O)OCC(=O)NC 308026316 572434595 /nfs/dbraw/zinc/43/45/95/572434595.db2.gz ZDWGSKMFQZJIMS-SNAWJCMRSA-N 0 0 171.196 0.242 10 0 ACAERN CO[C@@H](C)CC1=NC(C)(C)C(=O)N1 234730888 572434613 /nfs/dbraw/zinc/43/46/13/572434613.db2.gz QKENEXUGAKCZLY-LURJTMIESA-N 0 0 184.239 0.718 10 0 ACAERN CO[C@@H](C)CC1=N[C@H](C)C(=O)N1 234731088 572434661 /nfs/dbraw/zinc/43/46/61/572434661.db2.gz MCHLOWHFCCVTKI-NTSWFWBYSA-N 0 0 170.212 0.328 10 0 ACAERN O[C@@H]1C[NH2+]Cc2[nH]c3cnccc3c21 76633483 572434663 /nfs/dbraw/zinc/43/46/63/572434663.db2.gz QZSIVBNVQIRAIZ-SECBINFHSA-N 0 0 189.218 0.700 10 0 ACAERN O=C1Nc2cocc2N2CC[NH2+]C[C@H]12 76635670 572434764 /nfs/dbraw/zinc/43/47/64/572434764.db2.gz GVRRKZZRKVOBPF-SSDOTTSWSA-N 0 0 193.206 0.010 10 0 ACAERN COC(=O)[C@H](CO)Oc1ccccc1 238799554 572434787 /nfs/dbraw/zinc/43/47/87/572434787.db2.gz SIRVKNHCAAMERW-VIFPVBQESA-N 0 0 196.202 0.599 10 0 ACAERN CC[C@@H](CCO)Cn1cnnc1 87372451 572434801 /nfs/dbraw/zinc/43/48/01/572434801.db2.gz LPRWKOLGXCKRKK-QMMMGPOBSA-N 0 0 169.228 0.687 10 0 ACAERN CC[C@@H](CCO)CN1C(=O)CCC1=O 87372471 572434807 /nfs/dbraw/zinc/43/48/07/572434807.db2.gz OGCCCLDNVJJRRX-QMMMGPOBSA-N 0 0 199.250 0.544 10 0 ACAERN Cc1n[nH]c(C)c1C[C@@H]1C[NH2+]CC1=O 76635803 572434826 /nfs/dbraw/zinc/43/48/26/572434826.db2.gz PBEJWHXNIDAGMN-MRVPVSSYSA-N 0 0 193.250 0.358 10 0 ACAERN Cc1snnc1[C@@H](C)O 687827959 572434883 /nfs/dbraw/zinc/43/48/83/572434883.db2.gz ADGODRHFJWLHIQ-GSVOUGTGSA-N 0 0 144.199 0.900 10 0 ACAERN COC(=O)[C@H](N)CCC(C)(F)F 238800094 572434941 /nfs/dbraw/zinc/43/49/41/572434941.db2.gz MIKDVHPLTQDKAM-RXMQYKEDSA-N 0 0 181.182 0.922 10 0 ACAERN COC(=O)[C@](C)(NC=O)[C@H]1C=CCC1 238799576 572434953 /nfs/dbraw/zinc/43/49/53/572434953.db2.gz LDDCMUMNGVAPFZ-WCBMZHEXSA-N 0 0 197.234 0.630 10 0 ACAERN CN1C[C@H]2C[NH2+]CCN2c2occc21 76635823 572434984 /nfs/dbraw/zinc/43/49/84/572434984.db2.gz HZXPHCKNAJSWLL-MRVPVSSYSA-N 0 0 193.250 0.508 10 0 ACAERN Cc1ncc(-c2cc(N)cn2C)nn1 76633507 572435010 /nfs/dbraw/zinc/43/50/10/572435010.db2.gz HOLOZMRKYFWZQP-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CCS[C@@H]1C 76633686 572435024 /nfs/dbraw/zinc/43/50/24/572435024.db2.gz VBLJIUABXJMWLC-VQVTYTSYSA-N 0 0 189.280 0.801 10 0 ACAERN O=C1Nc2occc2N2CC[NH2+]C[C@@H]12 76635676 572435068 /nfs/dbraw/zinc/43/50/68/572435068.db2.gz DAOUBPYZHCZMBK-ZETCQYMHSA-N 0 0 193.206 0.010 10 0 ACAERN CN1C[C@@H]2C[NH2+]CCN2c2cocc21 76635815 572435080 /nfs/dbraw/zinc/43/50/80/572435080.db2.gz RMVPXOQLIFWVFJ-QMMMGPOBSA-N 0 0 193.250 0.508 10 0 ACAERN CC[C@H](CCO)CN1C(=O)CCC1=O 87372472 572435093 /nfs/dbraw/zinc/43/50/93/572435093.db2.gz OGCCCLDNVJJRRX-MRVPVSSYSA-N 0 0 199.250 0.544 10 0 ACAERN Cn1ccc([C@@H]2NC(=O)CC[C@@H]2[NH3+])c1 76635838 572435142 /nfs/dbraw/zinc/43/51/42/572435142.db2.gz YRQMWOLMVVHPKK-WPRPVWTQSA-N 0 0 193.250 0.304 10 0 ACAERN CC[C@H](CCO)Cn1cnnc1 87372453 572435174 /nfs/dbraw/zinc/43/51/74/572435174.db2.gz LPRWKOLGXCKRKK-MRVPVSSYSA-N 0 0 169.228 0.687 10 0 ACAERN Cc1c(C(=O)[O-])ncn1-c1cnco1 76635617 572435177 /nfs/dbraw/zinc/43/51/77/572435177.db2.gz FJLDNGUFRPCYQR-UHFFFAOYSA-N 0 0 193.162 0.867 10 0 ACAERN CC(C)Cc1[nH]nc2c1C(=O)CNC2 76635865 572435199 /nfs/dbraw/zinc/43/51/99/572435199.db2.gz XKLURFCAVHKEKK-UHFFFAOYSA-N 0 0 193.250 0.894 10 0 ACAERN O[C@H]1C[NH2+]Cc2[nH]c3cccnc3c21 76633491 572435211 /nfs/dbraw/zinc/43/52/11/572435211.db2.gz OQGAUTQMVONZJQ-QMMMGPOBSA-N 0 0 189.218 0.700 10 0 ACAERN O=c1[nH]ccnc1[C@@H]1CCCCC[NH2+]1 76635783 572435230 /nfs/dbraw/zinc/43/52/30/572435230.db2.gz RIJQRXQIPUQTGB-QMMMGPOBSA-N 0 0 193.250 0.975 10 0 ACAERN CCOC(=O)[C@H](CC)NCCOC 53257658 572435272 /nfs/dbraw/zinc/43/52/72/572435272.db2.gz MFAAVODNIMFATI-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN COC[C@@H](C)Nc1nnc(N)o1 234730661 572435311 /nfs/dbraw/zinc/43/53/11/572435311.db2.gz BZDWGEOPQRQMNB-SCSAIBSYSA-N 0 0 172.188 0.099 10 0 ACAERN CO[C@H](C1=N[C@H](C)C(=O)N1)C(C)C 234732571 572435345 /nfs/dbraw/zinc/43/53/45/572435345.db2.gz OLBJVSYRFYVHSZ-RQJHMYQMSA-N 0 0 184.239 0.574 10 0 ACAERN CC[C@@H](CC(N)=O)CC(=O)OC 238800195 572435353 /nfs/dbraw/zinc/43/53/53/572435353.db2.gz JRJYPIGFHUWPSA-LURJTMIESA-N 0 0 173.212 0.451 10 0 ACAERN CC(C)[C@H]1Nc2nnccc2NC1=O 76635415 572435393 /nfs/dbraw/zinc/43/53/93/572435393.db2.gz QVHJPGRQDJGGMJ-SSDOTTSWSA-N 0 0 192.222 0.865 10 0 ACAERN CC[C@@H](CCO)CNC(=O)OC 87372174 572435396 /nfs/dbraw/zinc/43/53/96/572435396.db2.gz DHBPJBBLVMUYSA-ZETCQYMHSA-N 0 0 175.228 0.751 10 0 ACAERN CO[C@H](C1=NCC(=O)N1)C(C)C 234732386 572435409 /nfs/dbraw/zinc/43/54/09/572435409.db2.gz FWRIUVCUCOBJDJ-ZETCQYMHSA-N 0 0 170.212 0.186 10 0 ACAERN CC[C@H](CCO)CNC(=O)N(C)C 87372183 572435421 /nfs/dbraw/zinc/43/54/21/572435421.db2.gz CWSUGNOWESOKAD-MRVPVSSYSA-N 0 0 188.271 0.666 10 0 ACAERN O=C1Nc2ccoc2N2CC[NH2+]C[C@H]12 76635678 572435439 /nfs/dbraw/zinc/43/54/39/572435439.db2.gz FPUHFXFBLUBNNQ-SSDOTTSWSA-N 0 0 193.206 0.010 10 0 ACAERN CN1C(=O)Cc2cc(CON)ccc21 76635354 572435582 /nfs/dbraw/zinc/43/55/82/572435582.db2.gz NHOPEVVHPGZLSG-UHFFFAOYSA-N 0 0 192.218 0.596 10 0 ACAERN CCOC(=O)c1cnc(C=O)nc1C 687827968 572435514 /nfs/dbraw/zinc/43/55/14/572435514.db2.gz HOJZTNVBQXUJED-UHFFFAOYSA-N 0 0 194.190 0.774 10 0 ACAERN CN1CC[C@H](Cc2cn[nH]c2)C(=O)C1 76635807 572435538 /nfs/dbraw/zinc/43/55/38/572435538.db2.gz CXANJMGGJHGTPT-SECBINFHSA-N 0 0 193.250 0.473 10 0 ACAERN COC(=O)[C@H](F)CCCCO 238799935 572435540 /nfs/dbraw/zinc/43/55/40/572435540.db2.gz YXKHGYKXXZUHGT-ZCFIWIBFSA-N 0 0 164.176 0.660 10 0 ACAERN O[C@H]1C[NH2+]Cc2[nH]c3ncccc3c21 76633497 572435542 /nfs/dbraw/zinc/43/55/42/572435542.db2.gz GQJBSRGADKUJEN-QMMMGPOBSA-N 0 0 189.218 0.700 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])C1CCSCC1 76633693 572435657 /nfs/dbraw/zinc/43/56/57/572435657.db2.gz TWJQUTVZZRPWCJ-SSDOTTSWSA-N 0 0 189.280 0.802 10 0 ACAERN Cc1snnc1[C@H](C)O 687827960 572435698 /nfs/dbraw/zinc/43/56/98/572435698.db2.gz ADGODRHFJWLHIQ-VKHMYHEASA-N 0 0 144.199 0.900 10 0 ACAERN Cn1nnc(C[NH3+])c1-c1ccccn1 76633527 572435703 /nfs/dbraw/zinc/43/57/03/572435703.db2.gz VNVADVUOTVQHRQ-UHFFFAOYSA-N 0 0 189.222 0.336 10 0 ACAERN O=Cc1ccnc(-n2cccn2)n1 687827982 572435714 /nfs/dbraw/zinc/43/57/14/572435714.db2.gz UDNGITTUGWFWRY-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN Nc1cccnc1CNCCF 308026055 572435756 /nfs/dbraw/zinc/43/57/56/572435756.db2.gz XBNVVEHOELVXLM-UHFFFAOYSA-N 0 0 169.203 0.723 10 0 ACAERN COC(=O)[C@](C)(NC=O)[C@@H]1C=CCC1 238799583 572435774 /nfs/dbraw/zinc/43/57/74/572435774.db2.gz LDDCMUMNGVAPFZ-PSASIEDQSA-N 0 0 197.234 0.630 10 0 ACAERN O=c1[nH]ccnc1[C@H]1CCCCC[NH2+]1 76635786 572435788 /nfs/dbraw/zinc/43/57/88/572435788.db2.gz RIJQRXQIPUQTGB-MRVPVSSYSA-N 0 0 193.250 0.975 10 0 ACAERN O=C1Nc2ccoc2N2CC[NH2+]C[C@@H]12 76635679 572435801 /nfs/dbraw/zinc/43/58/01/572435801.db2.gz FPUHFXFBLUBNNQ-ZETCQYMHSA-N 0 0 193.206 0.010 10 0 ACAERN COC(=O)[C@H](CO)[C@@H](O)C(C)(C)C 238799556 572435836 /nfs/dbraw/zinc/43/58/36/572435836.db2.gz YOINZBCSTQEKQB-RNFRBKRXSA-N 0 0 190.239 0.175 10 0 ACAERN O[C@@H]1C[NH2+]Cc2[nH]c3ncccc3c21 76633499 572435864 /nfs/dbraw/zinc/43/58/64/572435864.db2.gz GQJBSRGADKUJEN-MRVPVSSYSA-N 0 0 189.218 0.700 10 0 ACAERN Cc1nc(CNCC(N)=O)sc1C 87375443 572435881 /nfs/dbraw/zinc/43/58/81/572435881.db2.gz GNPMFDZHAOXSGM-UHFFFAOYSA-N 0 0 199.279 0.335 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CCS[C@@H]1C 76633682 572435912 /nfs/dbraw/zinc/43/59/12/572435912.db2.gz VBLJIUABXJMWLC-QYNIQEEDSA-N 0 0 189.280 0.801 10 0 ACAERN CO[C@@H](C)CC1=N[C@@H](C)C(=O)N1 234731029 572435929 /nfs/dbraw/zinc/43/59/29/572435929.db2.gz MCHLOWHFCCVTKI-WDSKDSINSA-N 0 0 170.212 0.328 10 0 ACAERN OCc1ccnc(-n2cccn2)n1 687827981 572435935 /nfs/dbraw/zinc/43/59/35/572435935.db2.gz SVFANEHKPZDDHW-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN CC[C@H](CCO)CNc1n[nH]c(N)n1 87374760 572436023 /nfs/dbraw/zinc/43/60/23/572436023.db2.gz JTERWENVCRZVLZ-ZCFIWIBFSA-N 0 0 199.258 0.207 10 0 ACAERN CO[C@H](C1=N[C@@H](C)C(=O)N1)C(C)C 234732493 572436040 /nfs/dbraw/zinc/43/60/40/572436040.db2.gz OLBJVSYRFYVHSZ-BQBZGAKWSA-N 0 0 184.239 0.574 10 0 ACAERN CCOC(=O)/C=C\COCCOC 308026482 572436519 /nfs/dbraw/zinc/43/65/19/572436519.db2.gz XALJQXSASHVOCC-PLNGDYQASA-N 0 0 188.223 0.769 10 0 ACAERN CC[C@@H](CCO)CNc1n[nH]c(N)n1 87374759 572436072 /nfs/dbraw/zinc/43/60/72/572436072.db2.gz JTERWENVCRZVLZ-LURJTMIESA-N 0 0 199.258 0.207 10 0 ACAERN COC(OC)c1ccnc(C=O)n1 687827967 572436081 /nfs/dbraw/zinc/43/60/81/572436081.db2.gz FNMOCHUFHUNNSL-UHFFFAOYSA-N 0 0 182.179 0.581 10 0 ACAERN CCOC(=O)/C=C\C[NH2+]C[C@@H](C)O 308025394 572436089 /nfs/dbraw/zinc/43/60/89/572436089.db2.gz VKPSJWSGLZSLOB-PULIVWKDSA-N 0 0 187.239 0.076 10 0 ACAERN CO[N-]C(=O)[C@@]1(C(C)C)CC[NH2+]C1 234733646 572436097 /nfs/dbraw/zinc/43/60/97/572436097.db2.gz RHJCQBDMZNSERH-VIFPVBQESA-N 0 0 186.255 0.300 10 0 ACAERN COC(=O)[C@H](CO)[C@H](O)C(C)(C)C 238799559 572436127 /nfs/dbraw/zinc/43/61/27/572436127.db2.gz YOINZBCSTQEKQB-RQJHMYQMSA-N 0 0 190.239 0.175 10 0 ACAERN CCCCC[C@H](O)[C@H](O)[C@@H](C)O 238239256 572436133 /nfs/dbraw/zinc/43/61/33/572436133.db2.gz WLZZDCNALOKMBX-HRDYMLBCSA-N 0 0 176.256 0.669 10 0 ACAERN CCCNC(=O)OCCN1CC1 308026344 572436141 /nfs/dbraw/zinc/43/61/41/572436141.db2.gz ZJJLLTRXZHIUIE-UHFFFAOYSA-N 0 0 172.228 0.438 10 0 ACAERN COC(=O)[C@H](CO)n1c(C)ccc1C 238799562 572436317 /nfs/dbraw/zinc/43/63/17/572436317.db2.gz QMISHEKVDQBZAK-VIFPVBQESA-N 0 0 197.234 0.811 10 0 ACAERN CC[C@H](CCO)CNC(=O)OC 87372176 572436238 /nfs/dbraw/zinc/43/62/38/572436238.db2.gz DHBPJBBLVMUYSA-SSDOTTSWSA-N 0 0 175.228 0.751 10 0 ACAERN COC(=O)[C@H](F)C(F)(F)[C@@H](C)O 238799927 572436258 /nfs/dbraw/zinc/43/62/58/572436258.db2.gz LZVBFCUVPUXHFC-DMTCNVIQSA-N 0 0 186.129 0.514 10 0 ACAERN COC(=O)[C@H](N)CCC[C@@H](C)O 238800121 572436344 /nfs/dbraw/zinc/43/63/44/572436344.db2.gz BEHSFLZBBSCBOI-RNFRBKRXSA-N 0 0 175.228 0.038 10 0 ACAERN c1cc2c(nn1)N1CCOC[C@H]1CN2 76635411 572436348 /nfs/dbraw/zinc/43/63/48/572436348.db2.gz DPUOITKSKOIMOC-SSDOTTSWSA-N 0 0 192.222 0.107 10 0 ACAERN CC[C@H](CCO)CN1C(=O)C=CC1=O 87372403 572436320 /nfs/dbraw/zinc/43/63/20/572436320.db2.gz LLSIDAGGNVMEIT-MRVPVSSYSA-N 0 0 197.234 0.320 10 0 ACAERN c1cc2c(nn1)N1CCOC[C@@H]1CN2 76635410 572436403 /nfs/dbraw/zinc/43/64/03/572436403.db2.gz DPUOITKSKOIMOC-ZETCQYMHSA-N 0 0 192.222 0.107 10 0 ACAERN Cc1ccn(C)c1-c1cnc(N)nn1 76633515 572436544 /nfs/dbraw/zinc/43/65/44/572436544.db2.gz IYJDJLQLUIEQRE-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CN1C[C@@H]2C[NH2+]CCN2c2ccoc21 76635818 572436504 /nfs/dbraw/zinc/43/65/04/572436504.db2.gz WHLYMCKPJIWKFA-QMMMGPOBSA-N 0 0 193.250 0.508 10 0 ACAERN CC/C=C\C(=O)OCC(=O)NC 308025704 572436562 /nfs/dbraw/zinc/43/65/62/572436562.db2.gz ZDWGSKMFQZJIMS-PLNGDYQASA-N 0 0 171.196 0.242 10 0 ACAERN Cc1n[nH]c(C)c1C[C@H]1C[NH2+]CC1=O 76635805 572436573 /nfs/dbraw/zinc/43/65/73/572436573.db2.gz PBEJWHXNIDAGMN-QMMMGPOBSA-N 0 0 193.250 0.358 10 0 ACAERN CN1CC[C@@H](Cc2cn[nH]c2)C(=O)C1 76635809 572436581 /nfs/dbraw/zinc/43/65/81/572436581.db2.gz CXANJMGGJHGTPT-VIFPVBQESA-N 0 0 193.250 0.473 10 0 ACAERN COC(=O)[C@](C)(O)[C@@H](N)c1ccco1 238799704 572436604 /nfs/dbraw/zinc/43/66/04/572436604.db2.gz YGDYWMPXGAFDOY-IONNQARKSA-N 0 0 199.206 0.203 10 0 ACAERN O[C@@H]1C[NH2+]Cc2[nH]c3cccnc3c21 76633494 572436638 /nfs/dbraw/zinc/43/66/38/572436638.db2.gz OQGAUTQMVONZJQ-MRVPVSSYSA-N 0 0 189.218 0.700 10 0 ACAERN COC(=O)[C@H](N)C1(OC)CCCC1 238800009 572436657 /nfs/dbraw/zinc/43/66/57/572436657.db2.gz UQBRUPBWPCWUKU-ZETCQYMHSA-N 0 0 187.239 0.446 10 0 ACAERN C[C@H]1Nc2ccc(CO)cc2NC1=O 76635357 572436708 /nfs/dbraw/zinc/43/67/08/572436708.db2.gz APLLJBKOIWCGGE-ZCFIWIBFSA-N 0 0 192.218 0.931 10 0 ACAERN Cc1scc(N)c1CN1CC(O)C1 74237292 572436810 /nfs/dbraw/zinc/43/68/10/572436810.db2.gz CNYUSXDFVMRONR-UHFFFAOYSA-N 0 0 198.291 0.815 10 0 ACAERN Cn1cccc1-c1nc(N)ncc1N 76633516 572436827 /nfs/dbraw/zinc/43/68/27/572436827.db2.gz LZUUGOCAQHGWBP-UHFFFAOYSA-N 0 0 189.222 0.647 10 0 ACAERN CCCCNC(=O)NC[C@H](C)CO 88390066 572436856 /nfs/dbraw/zinc/43/68/56/572436856.db2.gz WCJRQZOOZDTMTP-QMMMGPOBSA-N 0 0 188.271 0.714 10 0 ACAERN CC(C)C(C(C)C)[C@@H](O)C(N)=O 308026095 572436996 /nfs/dbraw/zinc/43/69/96/572436996.db2.gz XEQASYDCUBQVGO-MRVPVSSYSA-N 0 0 173.256 0.761 10 0 ACAERN COC(=O)[C@H](N)CCC[C@H](C)O 238800127 572436881 /nfs/dbraw/zinc/43/68/81/572436881.db2.gz BEHSFLZBBSCBOI-NKWVEPMBSA-N 0 0 175.228 0.038 10 0 ACAERN C[C@@H]1SCC[C@@H]1[C@@H](C[NH3+])C(=O)[O-] 76633716 572437666 /nfs/dbraw/zinc/43/76/66/572437666.db2.gz DVEYHJPHSMJATD-LYFYHCNISA-N 0 0 189.280 0.788 10 0 ACAERN Cc1cnnc2c1NC(=O)C(C)(C)N2 76635414 572436971 /nfs/dbraw/zinc/43/69/71/572436971.db2.gz KDNGQIPUJUGDCM-UHFFFAOYSA-N 0 0 192.222 0.928 10 0 ACAERN CCCC[NH2+]CCNS(=O)[O-] 238239164 572436977 /nfs/dbraw/zinc/43/69/77/572436977.db2.gz JEJZOLLLXZBQQS-UHFFFAOYSA-N 0 0 180.273 0.102 10 0 ACAERN CCCNC(=O)NC[C@@H](C)CO 88390052 572436986 /nfs/dbraw/zinc/43/69/86/572436986.db2.gz OLCDDYCODAZNQZ-SSDOTTSWSA-N 0 0 174.244 0.324 10 0 ACAERN CCN(CC)C(=O)NC[C@@H](C)CO 88390073 572437008 /nfs/dbraw/zinc/43/70/08/572437008.db2.gz ZXXCLYYGSCWFDP-MRVPVSSYSA-N 0 0 188.271 0.666 10 0 ACAERN COC(=O)[C@](C)(O)[C@H](N)c1ccco1 238799711 572437032 /nfs/dbraw/zinc/43/70/32/572437032.db2.gz YGDYWMPXGAFDOY-VXNVDRBHSA-N 0 0 199.206 0.203 10 0 ACAERN Cn1ccc([C@@H]2NC(=O)CC[C@H]2[NH3+])c1 76635835 572437034 /nfs/dbraw/zinc/43/70/34/572437034.db2.gz YRQMWOLMVVHPKK-SCZZXKLOSA-N 0 0 193.250 0.304 10 0 ACAERN COC(=O)[C@H](N)COCC1(C)CC1 238800199 572437056 /nfs/dbraw/zinc/43/70/56/572437056.db2.gz IHWWYVUEQLMYKR-SSDOTTSWSA-N 0 0 187.239 0.303 10 0 ACAERN CN1CC(=O)Nc2cc(O)c(N)cc21 76635681 572437078 /nfs/dbraw/zinc/43/70/78/572437078.db2.gz QUVGIWDAWMWHPS-UHFFFAOYSA-N 0 0 193.206 0.363 10 0 ACAERN CCC[C@@H]1C(=O)N[C@@H]1C(=O)OCC 238239046 572437105 /nfs/dbraw/zinc/43/71/05/572437105.db2.gz QOWUQENTTBVLNP-BQBZGAKWSA-N 0 0 185.223 0.464 10 0 ACAERN COC(=O)[C@H](C)Sc1nnco1 22202417 572437145 /nfs/dbraw/zinc/43/71/45/572437145.db2.gz DAXCFBVIQZUBPH-BYPYZUCNSA-N 0 0 188.208 0.723 10 0 ACAERN CCC[C@@H]1C(=O)N[C@@H]1C(=O)OC 238239024 572437154 /nfs/dbraw/zinc/43/71/54/572437154.db2.gz SVCIMJDQPWOFED-WDSKDSINSA-N 0 0 171.196 0.074 10 0 ACAERN Cc1n[nH]c(C)c1CN1CCC(=O)C1 76635839 572437176 /nfs/dbraw/zinc/43/71/76/572437176.db2.gz XOFVIXUIOJHLAX-UHFFFAOYSA-N 0 0 193.250 0.801 10 0 ACAERN COC(=O)/C=C(/CCCCO)OC 238801765 572437928 /nfs/dbraw/zinc/43/79/28/572437928.db2.gz DKJIGSAXIBEVDG-FPLPWBNLSA-N 0 0 188.223 0.852 10 0 ACAERN CCCNC(=O)NC[C@H](C)CO 88390053 572437202 /nfs/dbraw/zinc/43/72/02/572437202.db2.gz OLCDDYCODAZNQZ-ZETCQYMHSA-N 0 0 174.244 0.324 10 0 ACAERN COCCOCCCNC#N 234736838 572437235 /nfs/dbraw/zinc/43/72/35/572437235.db2.gz UCIGYENVEPLNOL-UHFFFAOYSA-N 0 0 158.201 0.110 10 0 ACAERN C[C@H](CO)CNC(=O)NC1CC1 88390003 572437242 /nfs/dbraw/zinc/43/72/42/572437242.db2.gz YTKPJPNZOVASAW-LURJTMIESA-N 0 0 172.228 0.076 10 0 ACAERN Cc1c(C(=O)[O-])ncn1-c1ccon1 76635619 572437250 /nfs/dbraw/zinc/43/72/50/572437250.db2.gz DTLADQWCMCXFDH-UHFFFAOYSA-N 0 0 193.162 0.867 10 0 ACAERN COC(=O)[C@H](NC(C)=O)C(C)(F)F 238801631 572438028 /nfs/dbraw/zinc/43/80/28/572438028.db2.gz LRDNAVFBRHHYKW-YFKPBYRVSA-N 0 0 195.165 0.319 10 0 ACAERN CCCCNC(=O)NC[C@@H](C)CO 88390064 572437416 /nfs/dbraw/zinc/43/74/16/572437416.db2.gz WCJRQZOOZDTMTP-MRVPVSSYSA-N 0 0 188.271 0.714 10 0 ACAERN O=C1Nc2cocc2N2CC[NH2+]C[C@@H]12 76635672 572437418 /nfs/dbraw/zinc/43/74/18/572437418.db2.gz GVRRKZZRKVOBPF-ZETCQYMHSA-N 0 0 193.206 0.010 10 0 ACAERN CN1C[C@H]2C[NH2+]CCN2c2cocc21 76635816 572437424 /nfs/dbraw/zinc/43/74/24/572437424.db2.gz RMVPXOQLIFWVFJ-MRVPVSSYSA-N 0 0 193.250 0.508 10 0 ACAERN Cn1ccc([C@H]2NC(=O)CC[C@@H]2[NH3+])c1 76635836 572437436 /nfs/dbraw/zinc/43/74/36/572437436.db2.gz YRQMWOLMVVHPKK-WCBMZHEXSA-N 0 0 193.250 0.304 10 0 ACAERN CCN(CC)C(=O)NC[C@H](C)CO 88390074 572437461 /nfs/dbraw/zinc/43/74/61/572437461.db2.gz ZXXCLYYGSCWFDP-QMMMGPOBSA-N 0 0 188.271 0.666 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(N(C)C)nc1 238801454 572437515 /nfs/dbraw/zinc/43/75/15/572437515.db2.gz IUPFVPZESIMMRZ-SECBINFHSA-N 0 0 195.266 0.400 10 0 ACAERN Cn1ccc([C@H]2NC(=O)CC[C@H]2[NH3+])c1 76635833 572437560 /nfs/dbraw/zinc/43/75/60/572437560.db2.gz YRQMWOLMVVHPKK-PSASIEDQSA-N 0 0 193.250 0.304 10 0 ACAERN Nc1c[nH]nc1C(=O)NCCC1CC1 83893242 572437588 /nfs/dbraw/zinc/43/75/88/572437588.db2.gz HFIYORSWMOBIPG-UHFFFAOYSA-N 0 0 194.238 0.522 10 0 ACAERN CC[C@@]12C[C@]1(CO)COC2=O 211078339 572437649 /nfs/dbraw/zinc/43/76/49/572437649.db2.gz AKEMGHGSERQSGM-YUMQZZPRSA-N 0 0 156.181 0.322 10 0 ACAERN C[N@@H+]1CC[C@]2(COCC[C@@H]2C(=O)[O-])C1 74236028 572437966 /nfs/dbraw/zinc/43/79/66/572437966.db2.gz LRTYQPNTXAELGC-PSASIEDQSA-N 0 0 199.250 0.429 10 0 ACAERN COC(=O)[C@H](O)c1ccnc(OC)c1 238802300 572437663 /nfs/dbraw/zinc/43/76/63/572437663.db2.gz OUJOJGMVYCJMFI-MRVPVSSYSA-N 0 0 197.190 0.297 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(N)c(OC)c1 238801490 572437713 /nfs/dbraw/zinc/43/77/13/572437713.db2.gz WVFNRNOMDOKCNT-SECBINFHSA-N 0 0 196.250 0.530 10 0 ACAERN CONC1CC(OC)C1 234737075 572437717 /nfs/dbraw/zinc/43/77/17/572437717.db2.gz HCQVCBDIDBHBAA-UHFFFAOYSA-N 0 0 131.175 0.315 10 0 ACAERN COC(=O)[C@H](N[C@@H](C)CO)C(C)C 238801889 572438021 /nfs/dbraw/zinc/43/80/21/572438021.db2.gz VGRDGNQYTJLMNE-JGVFFNPUSA-N 0 0 189.255 0.154 10 0 ACAERN O=C([O-])[C@H](CC1CC1)[N@@H+]1CC[C@H](O)C1 74235997 572437750 /nfs/dbraw/zinc/43/77/50/572437750.db2.gz RIERAKHHMCWCFN-IUCAKERBSA-N 0 0 199.250 0.306 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(F)cc1CO 238801378 572437871 /nfs/dbraw/zinc/43/78/71/572437871.db2.gz WFEBYILTFRHJAU-SNVBAGLBSA-N 0 0 199.225 0.571 10 0 ACAERN C[NH2+][C@H](CO)c1cccc(N)c1OC 238801800 572437899 /nfs/dbraw/zinc/43/78/99/572437899.db2.gz KQCWOIJPOPDBLV-SECBINFHSA-N 0 0 196.250 0.530 10 0 ACAERN COC(=O)/C=C/C(C)=C/[C@@H]1CC(=O)N1 238801900 572437878 /nfs/dbraw/zinc/43/78/78/572437878.db2.gz HARUXPAHRHABIL-NBTKIVAHSA-N 0 0 195.218 0.550 10 0 ACAERN COC(=O)/C=C/C=C/C=C/CO 238801912 572437922 /nfs/dbraw/zinc/43/79/22/572437922.db2.gz VSISXTBYAAASQR-NYYLHBDNSA-N 0 0 168.192 0.820 10 0 ACAERN COc1nonc1-c1snnc1N 74236485 572437979 /nfs/dbraw/zinc/43/79/79/572437979.db2.gz AMPKVUZGEKMPAS-UHFFFAOYSA-N 0 0 199.195 0.179 10 0 ACAERN COC(=O)[C@H](O)/C=C/c1ccco1 238802276 572438045 /nfs/dbraw/zinc/43/80/45/572438045.db2.gz KJYQVXXJVNBGFT-WTSVBCDHSA-N 0 0 182.175 0.827 10 0 ACAERN COC(=O)/C=C/OCCC[C@H](C)O 238802015 572437998 /nfs/dbraw/zinc/43/79/98/572437998.db2.gz MQLMBKLRMLPADQ-IVGLGHLBSA-N 0 0 188.223 0.851 10 0 ACAERN COC(=O)[C@H](O)CC1=NO[C@H](C)C1 238801986 572438002 /nfs/dbraw/zinc/43/80/02/572438002.db2.gz QHWLVMGOINPQSZ-IYSWYEEDSA-N 0 0 187.195 0.075 10 0 ACAERN COC(=O)[C@H](O)[C@@H](C)[C@@H]1CCCO1 238802063 572438010 /nfs/dbraw/zinc/43/80/10/572438010.db2.gz ATSSYSDGPLUUSP-BIIVOSGPSA-N 0 0 188.223 0.335 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H](O)C[C@@H]1C1CC1 74236075 572438017 /nfs/dbraw/zinc/43/80/17/572438017.db2.gz OENOISWQHIFEOI-DJLDLDEBSA-N 0 0 199.250 0.162 10 0 ACAERN Cc1cnc(N2CCC[C@@H]([NH3+])C2=O)o1 76636376 572438170 /nfs/dbraw/zinc/43/81/70/572438170.db2.gz MVAKDTMPGARNJQ-SSDOTTSWSA-N 0 0 195.222 0.437 10 0 ACAERN Cc1cc(N)c(CN2CC(O)C2)s1 74237295 572438190 /nfs/dbraw/zinc/43/81/90/572438190.db2.gz QMNGGBPZSKNTNF-UHFFFAOYSA-N 0 0 198.291 0.815 10 0 ACAERN O=C([O-])[C@H]1CC[C@@]2(CC[NH2+]C2)C(=O)C1 76637206 572439399 /nfs/dbraw/zinc/43/93/99/572439399.db2.gz DHLHJZDDSWCAGL-XVKPBYJWSA-N 0 0 197.234 0.420 10 0 ACAERN CCCCC[C@H](OC(C)=O)C(N)=O 238239994 572438222 /nfs/dbraw/zinc/43/82/22/572438222.db2.gz MXZYKFXHCSBWKU-QMMMGPOBSA-N 0 0 187.239 0.984 10 0 ACAERN CCC[N@H+](C)C[C@H]1COCCN1 83874281 572438264 /nfs/dbraw/zinc/43/82/64/572438264.db2.gz ITAYLTCVKNABEH-VIFPVBQESA-N 0 0 172.272 0.317 10 0 ACAERN NOCCc1cccc2c1OCCO2 76636364 572438311 /nfs/dbraw/zinc/43/83/11/572438311.db2.gz YMZFSWWROXLWGL-UHFFFAOYSA-N 0 0 195.218 0.891 10 0 ACAERN Cc1cnc(N2CCC[C@H]([NH3+])C2=O)o1 76636374 572438358 /nfs/dbraw/zinc/43/83/58/572438358.db2.gz MVAKDTMPGARNJQ-ZETCQYMHSA-N 0 0 195.222 0.437 10 0 ACAERN Cc1scc(CN2CC(O)C2)c1N 74237293 572438410 /nfs/dbraw/zinc/43/84/10/572438410.db2.gz DZLQTUJYYJXMHF-UHFFFAOYSA-N 0 0 198.291 0.815 10 0 ACAERN C[C@H]([NH3+])[C@@H](C(=O)[O-])[C@@H](O)C(C)(C)C 238804400 572438493 /nfs/dbraw/zinc/43/84/93/572438493.db2.gz IMSBGZGRWPMBIC-RRKCRQDMSA-N 0 0 189.255 0.441 10 0 ACAERN O=S1(=O)NCCc2ccccc21 114437323 572438505 /nfs/dbraw/zinc/43/85/05/572438505.db2.gz VSCYCJOVRGSJBT-UHFFFAOYSA-N 0 0 183.232 0.521 10 0 ACAERN C[N@@H+]1CC[C@@]2(COCC[C@@H]2C(=O)[O-])C1 74236031 572438515 /nfs/dbraw/zinc/43/85/15/572438515.db2.gz LRTYQPNTXAELGC-SCZZXKLOSA-N 0 0 199.250 0.429 10 0 ACAERN COC(=O)[C@H](O)CCc1ccncc1 238802001 572438522 /nfs/dbraw/zinc/43/85/22/572438522.db2.gz MAOIIRRCRBDLOO-SECBINFHSA-N 0 0 195.218 0.548 10 0 ACAERN Cc1nc2c(n1C)COC[C@@H]2C(=O)[O-] 76636774 572438583 /nfs/dbraw/zinc/43/85/83/572438583.db2.gz GHNWMEUUENBIOU-LURJTMIESA-N 0 0 196.206 0.427 10 0 ACAERN CC[N@H+](C[C@@H]1COCCN1)C1CC1 83874249 572438619 /nfs/dbraw/zinc/43/86/19/572438619.db2.gz QYQRCZUSUYEGAS-SECBINFHSA-N 0 0 184.283 0.459 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(N)cc1OC 238801513 572438636 /nfs/dbraw/zinc/43/86/36/572438636.db2.gz KNFXXNKFZJYNHT-SECBINFHSA-N 0 0 196.250 0.530 10 0 ACAERN COC(=O)[C@H](NC#N)C(C)(C)C 238801213 572438651 /nfs/dbraw/zinc/43/86/51/572438651.db2.gz IPJHDGAXVDVBAQ-LURJTMIESA-N 0 0 170.212 0.645 10 0 ACAERN COC(=O)[C@H](NC=O)[C@H]1C=CCCC1 238801736 572438662 /nfs/dbraw/zinc/43/86/62/572438662.db2.gz XOGFSXJBVRCELI-DTWKUNHWSA-N 0 0 197.234 0.630 10 0 ACAERN O=C1CCN(CC[C@@H]2CCCO2)C1=O 44510297 572438663 /nfs/dbraw/zinc/43/86/63/572438663.db2.gz FSLSHXSAVINWJK-QMMMGPOBSA-N 0 0 197.234 0.357 10 0 ACAERN CN1CCN(N)[C@H](c2cncs2)C1 74237116 572438680 /nfs/dbraw/zinc/43/86/80/572438680.db2.gz KKESWMSUCXRIGB-ZETCQYMHSA-N 0 0 198.295 0.305 10 0 ACAERN CC[C@H](C)OC(=O)[C@H]1COCCN1 83876613 572440894 /nfs/dbraw/zinc/44/08/94/572440894.db2.gz XPFYGVWUZRUKCG-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H]1CC[C@](O)(Cc2nncn2C)C1 689731225 572438775 /nfs/dbraw/zinc/43/87/75/572438775.db2.gz DTZIIJYWXZPVLJ-WCBMZHEXSA-N 0 0 195.266 0.909 10 0 ACAERN O=C1CCN(CC[C@H]2CCCO2)C1=O 44510296 572438781 /nfs/dbraw/zinc/43/87/81/572438781.db2.gz FSLSHXSAVINWJK-MRVPVSSYSA-N 0 0 197.234 0.357 10 0 ACAERN Cc1nc2c(n1C)COC[C@H]2C(=O)[O-] 76636775 572438798 /nfs/dbraw/zinc/43/87/98/572438798.db2.gz GHNWMEUUENBIOU-ZCFIWIBFSA-N 0 0 196.206 0.427 10 0 ACAERN C[C@@H]1CC[C@](O)(Cc2nncn2C)C1 689731207 572438809 /nfs/dbraw/zinc/43/88/09/572438809.db2.gz DTZIIJYWXZPVLJ-PSASIEDQSA-N 0 0 195.266 0.909 10 0 ACAERN COC(=O)C=C(C)N[C@@H](C)CCO 238801723 572438815 /nfs/dbraw/zinc/43/88/15/572438815.db2.gz VXBWAZVLDMUQCS-VQKCLUMFSA-N 0 0 187.239 0.424 10 0 ACAERN C[C@@H]1CC[C@@](O)(Cc2nncn2C)C1 689731222 572438860 /nfs/dbraw/zinc/43/88/60/572438860.db2.gz DTZIIJYWXZPVLJ-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN CC[C@@H](C)OC(=O)[C@@H]1COCCN1 83876607 572438861 /nfs/dbraw/zinc/43/88/61/572438861.db2.gz XPFYGVWUZRUKCG-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)[C@H](NC(C)=O)[C@@H](C)C1CC1 238801638 572438933 /nfs/dbraw/zinc/43/89/33/572438933.db2.gz DPRHHLPVGXXZOU-IMTBSYHQSA-N 0 0 199.250 0.710 10 0 ACAERN Cn1ccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 76636020 572438935 /nfs/dbraw/zinc/43/89/35/572438935.db2.gz IRBNPUQWFJPTIT-RKDXNWHRSA-N 0 0 194.234 0.413 10 0 ACAERN CCCC[NH2+]CNC(=O)CC 238239813 572438938 /nfs/dbraw/zinc/43/89/38/572438938.db2.gz SVJLVTCHKJDXOA-UHFFFAOYSA-N 0 0 158.245 0.860 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(OC)cc1N 238801604 572438968 /nfs/dbraw/zinc/43/89/68/572438968.db2.gz JYAWPKUESNVPSA-SNVBAGLBSA-N 0 0 196.250 0.530 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(O)cc1CO 238801559 572438986 /nfs/dbraw/zinc/43/89/86/572438986.db2.gz BYHDIXUUOVHNBY-SNVBAGLBSA-N 0 0 197.234 0.137 10 0 ACAERN COC(=O)[C@H](NC(C)=O)[C@H](C)C1CC1 238801661 572438999 /nfs/dbraw/zinc/43/89/99/572438999.db2.gz DPRHHLPVGXXZOU-HZGVNTEJSA-N 0 0 199.250 0.710 10 0 ACAERN C[C@H]([NH3+])[C@H](C(=O)[O-])[C@@H](O)C(C)(C)C 238803732 572439013 /nfs/dbraw/zinc/43/90/13/572439013.db2.gz IMSBGZGRWPMBIC-LYFYHCNISA-N 0 0 189.255 0.441 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(F)c(CO)c1 238801355 572439132 /nfs/dbraw/zinc/43/91/32/572439132.db2.gz QRNGBZAWAWLXHS-SNVBAGLBSA-N 0 0 199.225 0.571 10 0 ACAERN COC(=O)/C=C/OCCC[C@@H](C)O 238802013 572439140 /nfs/dbraw/zinc/43/91/40/572439140.db2.gz MQLMBKLRMLPADQ-WVXIBAHESA-N 0 0 188.223 0.851 10 0 ACAERN Cc1nsc(C)c1CN1CC(O)C1 74237154 572439252 /nfs/dbraw/zinc/43/92/52/572439252.db2.gz BJNIMNPEMUDIQO-UHFFFAOYSA-N 0 0 198.291 0.936 10 0 ACAERN Cc1sc(N)cc1CN1CC(O)C1 74237296 572439277 /nfs/dbraw/zinc/43/92/77/572439277.db2.gz FZOMKCLUUJRRHH-UHFFFAOYSA-N 0 0 198.291 0.815 10 0 ACAERN COC(=O)C=C(C)N[C@H](C)CCO 238801726 572440612 /nfs/dbraw/zinc/44/06/12/572440612.db2.gz VXBWAZVLDMUQCS-QHRPWQPMSA-N 0 0 187.239 0.424 10 0 ACAERN CCN1C[C@H](C)C(=O)N(CC)C1=O 61221258 572439315 /nfs/dbraw/zinc/43/93/15/572439315.db2.gz KGHBPKIIAGIUNB-ZETCQYMHSA-N 0 0 184.239 0.927 10 0 ACAERN COC(=O)[C@H]1CC(C)(C)[C@@H]1CC(N)=O 238802576 572439347 /nfs/dbraw/zinc/43/93/47/572439347.db2.gz OIAUOIXWPTUIRF-NKWVEPMBSA-N 0 0 199.250 0.697 10 0 ACAERN C[NH2+][C@H](CO)c1cccc(F)c1CO 238801762 572439366 /nfs/dbraw/zinc/43/93/66/572439366.db2.gz FPQVSMLHGRUVPO-SNVBAGLBSA-N 0 0 199.225 0.571 10 0 ACAERN COC(=O)[C@H]1CC(C)(C)[C@H]1CC(N)=O 238802579 572439384 /nfs/dbraw/zinc/43/93/84/572439384.db2.gz OIAUOIXWPTUIRF-BQBZGAKWSA-N 0 0 199.250 0.697 10 0 ACAERN COC(=O)[C@H](O)CC1=NO[C@@H](C)C1 238801984 572439406 /nfs/dbraw/zinc/43/94/06/572439406.db2.gz QHWLVMGOINPQSZ-CAHLUQPWSA-N 0 0 187.195 0.075 10 0 ACAERN COC(=O)/C=C/C[C@H](O)C[C@H](C)O 238801985 572439429 /nfs/dbraw/zinc/43/94/29/572439429.db2.gz BDDVHVHAPPZGRH-VKTMEOEOSA-N 0 0 188.223 0.238 10 0 ACAERN CCCCOC(=O)[C@@H]1COCCN1 83876600 572439439 /nfs/dbraw/zinc/43/94/39/572439439.db2.gz YHQZGEQRZZXMRJ-QMMMGPOBSA-N 0 0 187.239 0.318 10 0 ACAERN CCCCOC(=O)[C@H]1COCCN1 83876602 572439458 /nfs/dbraw/zinc/43/94/58/572439458.db2.gz YHQZGEQRZZXMRJ-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN COC(=O)c1cnc2o[nH]cc-2c1=O 76635976 572439500 /nfs/dbraw/zinc/43/95/00/572439500.db2.gz OPUVKEMHKKPIOC-UHFFFAOYSA-N 0 0 194.146 0.715 10 0 ACAERN O=C([O-])[C@@H](CC1CC1)[N@@H+]1CC[C@H](O)C1 74235999 572439520 /nfs/dbraw/zinc/43/95/20/572439520.db2.gz RIERAKHHMCWCFN-DTWKUNHWSA-N 0 0 199.250 0.306 10 0 ACAERN Cn1ccc([C@H]2CC[C@@H](C(=O)[O-])[NH2+]2)c1 76636026 572441149 /nfs/dbraw/zinc/44/11/49/572441149.db2.gz LOPNOKCNDIZOAF-BDAKNGLRSA-N 0 0 194.234 0.903 10 0 ACAERN COCc1nc2c(n1C)COCC2=O 76636792 572439552 /nfs/dbraw/zinc/43/95/52/572439552.db2.gz MBPYNTRHMUFLAT-UHFFFAOYSA-N 0 0 196.206 0.279 10 0 ACAERN C[C@@](CO)(Cc1ccccc1)C(N)=O 238803811 572439574 /nfs/dbraw/zinc/43/95/74/572439574.db2.gz FASVLCISGNZURB-NSHDSACASA-N 0 0 193.246 0.713 10 0 ACAERN COC(=O)/C=C/OCCCO 238802011 572439595 /nfs/dbraw/zinc/43/95/95/572439595.db2.gz MHTPQGOAWXSKHE-ZZXKWVIFSA-N 0 0 160.169 0.072 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(O)c(CO)c1 238801537 572439646 /nfs/dbraw/zinc/43/96/46/572439646.db2.gz HGEBSQGGGQNOIC-SECBINFHSA-N 0 0 197.234 0.137 10 0 ACAERN COC(=O)[C@H](O)CCC[C@@H](C)O 238801995 572439666 /nfs/dbraw/zinc/43/96/66/572439666.db2.gz ZKJVBHVIZBMZIY-RNFRBKRXSA-N 0 0 176.212 0.071 10 0 ACAERN [NH3+]C[C@H](O)c1cc(F)ccc1C(=O)[O-] 74236489 572439751 /nfs/dbraw/zinc/43/97/51/572439751.db2.gz PSQZHZPGEZGJMV-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN CN(C)Cc1ccsc1C(=O)CN 74237130 572439783 /nfs/dbraw/zinc/43/97/83/572439783.db2.gz HBHYHCHWIQWBQN-UHFFFAOYSA-N 0 0 198.291 0.951 10 0 ACAERN Nn1cnc(-c2cnc3ccccn23)c1 74236250 572439799 /nfs/dbraw/zinc/43/97/99/572439799.db2.gz UQNCOBZGLPDPHS-UHFFFAOYSA-N 0 0 199.217 0.912 10 0 ACAERN COC(=O)[C@H](NC(C)=O)c1ccco1 238801682 572439850 /nfs/dbraw/zinc/43/98/50/572439850.db2.gz XUDCBRGWQQZCPX-MRVPVSSYSA-N 0 0 197.190 0.630 10 0 ACAERN CN[C@@]1(C(=O)OC)CCS[C@@H]1C 234441675 572439885 /nfs/dbraw/zinc/43/98/85/572439885.db2.gz BQLVOHQUJMLIRP-SVRRBLITSA-N 0 0 189.280 0.643 10 0 ACAERN Cc1nsc2c1[C@H](C(=O)[O-])[NH2+]CC2 74238043 572441034 /nfs/dbraw/zinc/44/10/34/572441034.db2.gz XDPUHBUCFWLGNG-SSDOTTSWSA-N 0 0 198.247 0.723 10 0 ACAERN O=C([O-])[C@@H]1CC[C@]2(CC[NH2+]C2)C(=O)C1 76637203 572439977 /nfs/dbraw/zinc/43/99/77/572439977.db2.gz DHLHJZDDSWCAGL-GMSGAONNSA-N 0 0 197.234 0.420 10 0 ACAERN COC(=O)/C=C/CC[C@@H](C)O 238801928 572440007 /nfs/dbraw/zinc/44/00/07/572440007.db2.gz IITHUNOXCBSVKX-PTYLAXBQSA-N 0 0 158.197 0.877 10 0 ACAERN Cn1nnc(C[NH3+])c1-c1cncs1 76636475 572440014 /nfs/dbraw/zinc/44/00/14/572440014.db2.gz XVVWUFWDAFFPMY-UHFFFAOYSA-N 0 0 195.251 0.397 10 0 ACAERN O=C([O-])Cn1c2c([nH]c1=S)C[NH2+]C2 74236095 572440025 /nfs/dbraw/zinc/44/00/25/572440025.db2.gz BFZVAGYZQVUBQQ-UHFFFAOYSA-N 0 0 199.235 0.233 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H]1COCCN1 83876609 572441158 /nfs/dbraw/zinc/44/11/58/572441158.db2.gz XPFYGVWUZRUKCG-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)/C=C/c1nnc([C@@H](C)N)o1 238802067 572440071 /nfs/dbraw/zinc/44/00/71/572440071.db2.gz AXPRUANHYCCMNP-QLSVQJPWSA-N 0 0 197.194 0.276 10 0 ACAERN CN1CCN(N)[C@H](c2nccs2)C1 74237113 572440096 /nfs/dbraw/zinc/44/00/96/572440096.db2.gz RXIDBKOQSNUQGW-ZETCQYMHSA-N 0 0 198.295 0.305 10 0 ACAERN [NH3+]C[C@@H](O)c1cc(F)ccc1C(=O)[O-] 74236486 572440157 /nfs/dbraw/zinc/44/01/57/572440157.db2.gz PSQZHZPGEZGJMV-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN CCC[N@H+](C)C[C@@H]1COCCN1 83874280 572440158 /nfs/dbraw/zinc/44/01/58/572440158.db2.gz ITAYLTCVKNABEH-SECBINFHSA-N 0 0 172.272 0.317 10 0 ACAERN Cn1ccc([C@@H]2CC[C@@H](C(=O)[O-])[NH2+]2)c1 76636025 572440179 /nfs/dbraw/zinc/44/01/79/572440179.db2.gz LOPNOKCNDIZOAF-IUCAKERBSA-N 0 0 194.234 0.903 10 0 ACAERN C[NH2+]CC(=O)c1cnc2c(c1)CCC2 107175561 572440227 /nfs/dbraw/zinc/44/02/27/572440227.db2.gz RKKKIJFYFBTENZ-UHFFFAOYSA-N 0 0 190.246 0.972 10 0 ACAERN Cn1ccc([C@@H]2CC[C@H](C(=O)[O-])[NH2+]2)c1 76636022 572440245 /nfs/dbraw/zinc/44/02/45/572440245.db2.gz LOPNOKCNDIZOAF-DTWKUNHWSA-N 0 0 194.234 0.903 10 0 ACAERN Nc1nonc1C(=O)NCCC1CC1 83894381 572440260 /nfs/dbraw/zinc/44/02/60/572440260.db2.gz UNVZPJHKAHRSIG-UHFFFAOYSA-N 0 0 196.210 0.182 10 0 ACAERN C[C@H]1CC[C@@](O)(Cc2nncn2C)C1 689731229 572440267 /nfs/dbraw/zinc/44/02/67/572440267.db2.gz DTZIIJYWXZPVLJ-WPRPVWTQSA-N 0 0 195.266 0.909 10 0 ACAERN O=Cc1ccc2c(c1)S(=O)(=O)CC2 76636811 572440277 /nfs/dbraw/zinc/44/02/77/572440277.db2.gz KAXQMJWCBXYSIL-UHFFFAOYSA-N 0 0 196.227 0.829 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(OC)c(N)c1 238801596 572440309 /nfs/dbraw/zinc/44/03/09/572440309.db2.gz SYSXOHFWEKZVER-SECBINFHSA-N 0 0 196.250 0.530 10 0 ACAERN CN[C@H](C)c1nnc(NC2CC2)o1 234443843 572440311 /nfs/dbraw/zinc/44/03/11/572440311.db2.gz MXHCOOCYOASILL-RXMQYKEDSA-N 0 0 182.227 0.924 10 0 ACAERN CCCNC(=O)O[C@H](C)[C@H](C)O 238239791 572440330 /nfs/dbraw/zinc/44/03/30/572440330.db2.gz LHADVTGQLIAHDM-NKWVEPMBSA-N 0 0 175.228 0.892 10 0 ACAERN COC(=O)/C=C/C=C/[C@H](O)[C@H](C)O 238801918 572440530 /nfs/dbraw/zinc/44/05/30/572440530.db2.gz OMZUKOUXVAGHOR-CMXGPMEASA-N 0 0 186.207 0.014 10 0 ACAERN CCN(CC(=O)OC)C(=O)N(C)C 83878187 572440344 /nfs/dbraw/zinc/44/03/44/572440344.db2.gz APJNYOBLJOSMRA-UHFFFAOYSA-N 0 0 188.227 0.163 10 0 ACAERN Cc1c(C(=O)[O-])ncn1CC[NH+](C)C 76637211 572440361 /nfs/dbraw/zinc/44/03/61/572440361.db2.gz SPEBRYWEADTTRO-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN O=C([O-])[C@H]1CC[C@]2(CC[NH2+]C2)C(=O)C1 76637208 572440371 /nfs/dbraw/zinc/44/03/71/572440371.db2.gz DHLHJZDDSWCAGL-OIBJUYFYSA-N 0 0 197.234 0.420 10 0 ACAERN COC(=O)/C=C/C(C)=C/[C@H]1CC(=O)N1 238801902 572440389 /nfs/dbraw/zinc/44/03/89/572440389.db2.gz HARUXPAHRHABIL-RZFOVTHESA-N 0 0 195.218 0.550 10 0 ACAERN COC(=O)/C=C/CC[C@H](C)O 238801937 572440398 /nfs/dbraw/zinc/44/03/98/572440398.db2.gz IITHUNOXCBSVKX-KNIZRNDPSA-N 0 0 158.197 0.877 10 0 ACAERN CCCN(CCC)C(=O)NC(N)=O 238240628 572440492 /nfs/dbraw/zinc/44/04/92/572440492.db2.gz ZEUGLEBKGHMEOX-UHFFFAOYSA-N 0 0 187.243 0.897 10 0 ACAERN COC(=O)[C@H](/C=C/CO)C(C)(C)O 238802402 572440556 /nfs/dbraw/zinc/44/05/56/572440556.db2.gz GHOFATSBNIPJNL-KPJROHGDSA-N 0 0 188.223 0.095 10 0 ACAERN C[NH2+][C@H](CO)c1cccc(O)c1OC 238801815 572440575 /nfs/dbraw/zinc/44/05/75/572440575.db2.gz KWAIJIQZVZLDOC-MRVPVSSYSA-N 0 0 197.234 0.654 10 0 ACAERN Cn1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 76636018 572440590 /nfs/dbraw/zinc/44/05/90/572440590.db2.gz IRBNPUQWFJPTIT-BDAKNGLRSA-N 0 0 194.234 0.413 10 0 ACAERN CCCNC(=O)O[C@@H](C)[C@H](C)O 238239730 572440621 /nfs/dbraw/zinc/44/06/21/572440621.db2.gz LHADVTGQLIAHDM-BQBZGAKWSA-N 0 0 175.228 0.892 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H]1COCCN1 83876611 572440641 /nfs/dbraw/zinc/44/06/41/572440641.db2.gz XPFYGVWUZRUKCG-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)[C@H](O)[C@H](C)[C@@H]1CCCO1 238802161 572440654 /nfs/dbraw/zinc/44/06/54/572440654.db2.gz ATSSYSDGPLUUSP-GJMOJQLCSA-N 0 0 188.223 0.335 10 0 ACAERN CN1CCC(=O)Nc2cc(C=O)oc21 76635987 572440659 /nfs/dbraw/zinc/44/06/59/572440659.db2.gz WOELQRDQWZEBSV-UHFFFAOYSA-N 0 0 194.190 0.871 10 0 ACAERN COC(=O)[C@H](O)CC(C)(C)N=O 238801977 572440690 /nfs/dbraw/zinc/44/06/90/572440690.db2.gz ZLSDEFRWARITKK-RXMQYKEDSA-N 0 0 175.184 0.455 10 0 ACAERN COC(=O)[C@H](N[C@H](C)CO)C(C)C 238801903 572440769 /nfs/dbraw/zinc/44/07/69/572440769.db2.gz VGRDGNQYTJLMNE-HTQZYQBOSA-N 0 0 189.255 0.154 10 0 ACAERN Cn1ccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 76636019 572440772 /nfs/dbraw/zinc/44/07/72/572440772.db2.gz IRBNPUQWFJPTIT-DTWKUNHWSA-N 0 0 194.234 0.413 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@]2(CC[NH2+]C2)C(=O)C1 76637201 572440784 /nfs/dbraw/zinc/44/07/84/572440784.db2.gz DHLHJZDDSWCAGL-XCBNKYQSSA-N 0 0 197.234 0.420 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(C(=O)[O-])cn1 238801189 572440791 /nfs/dbraw/zinc/44/07/91/572440791.db2.gz XATMJJGVNKZZQY-MRVPVSSYSA-N 0 0 196.206 0.033 10 0 ACAERN CC(C)COC(=O)[C@@H]1COCCN1 83876664 572440915 /nfs/dbraw/zinc/44/09/15/572440915.db2.gz VZDXKFHHPKWSAK-QMMMGPOBSA-N 0 0 187.239 0.174 10 0 ACAERN COC(=O)[C@H](O)CCC[C@H](C)O 238801997 572440942 /nfs/dbraw/zinc/44/09/42/572440942.db2.gz ZKJVBHVIZBMZIY-NKWVEPMBSA-N 0 0 176.212 0.071 10 0 ACAERN CCCOCC[C@H]1NC(=O)NC1=O 238240505 572440954 /nfs/dbraw/zinc/44/09/54/572440954.db2.gz AYENTZNZVDSRNJ-ZCFIWIBFSA-N 0 0 186.211 0.011 10 0 ACAERN CCN1C[C@@H](C)C(=O)N(CC)C1=O 61221260 572441000 /nfs/dbraw/zinc/44/10/00/572441000.db2.gz KGHBPKIIAGIUNB-SSDOTTSWSA-N 0 0 184.239 0.927 10 0 ACAERN COC(=O)[C@H](NO)c1cc[nH]c1 238801881 572441038 /nfs/dbraw/zinc/44/10/38/572441038.db2.gz DJUQLOMECIFQLN-ZCFIWIBFSA-N 0 0 170.168 0.208 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(C(=O)[O-])nc1 238801191 572441044 /nfs/dbraw/zinc/44/10/44/572441044.db2.gz MTRGVEYYNGNFNQ-MRVPVSSYSA-N 0 0 196.206 0.033 10 0 ACAERN CN[C@@H](C1=CCCO1)c1cn(C)cn1 234442612 572441066 /nfs/dbraw/zinc/44/10/66/572441066.db2.gz JCTIPAUXUDAXRA-SNVBAGLBSA-N 0 0 193.250 0.985 10 0 ACAERN Cc1oc2c(c1C=O)NC(=O)CN2C 76635985 572441209 /nfs/dbraw/zinc/44/12/09/572441209.db2.gz COCWIHWUQDLCLR-UHFFFAOYSA-N 0 0 194.190 0.789 10 0 ACAERN COC(=O)[C@H](NC=O)[C@@H]1C=CCCC1 238801745 572441101 /nfs/dbraw/zinc/44/11/01/572441101.db2.gz XOGFSXJBVRCELI-RKDXNWHRSA-N 0 0 197.234 0.630 10 0 ACAERN NOCCc1ccc2c(c1)OCCO2 76636360 572441147 /nfs/dbraw/zinc/44/11/47/572441147.db2.gz NFZHUNUQHACQMJ-UHFFFAOYSA-N 0 0 195.218 0.891 10 0 ACAERN CC[N@H+](C[C@H]1COCCN1)C1CC1 83874251 572441432 /nfs/dbraw/zinc/44/14/32/572441432.db2.gz QYQRCZUSUYEGAS-VIFPVBQESA-N 0 0 184.283 0.459 10 0 ACAERN Cn1ccc([C@H]2CC[C@H](C(=O)[O-])[NH2+]2)c1 76636024 572441456 /nfs/dbraw/zinc/44/14/56/572441456.db2.gz LOPNOKCNDIZOAF-RKDXNWHRSA-N 0 0 194.234 0.903 10 0 ACAERN CCCOC(=O)c1nn(C)c(C)c1N 31886917 572441491 /nfs/dbraw/zinc/44/14/91/572441491.db2.gz YLOMQIZPRNSGNF-UHFFFAOYSA-N 0 0 197.238 0.878 10 0 ACAERN O=Cc1ccc2c(c1)CCS2(=O)=O 76636813 572441495 /nfs/dbraw/zinc/44/14/95/572441495.db2.gz MAMBQFPBLJUFPB-UHFFFAOYSA-N 0 0 196.227 0.829 10 0 ACAERN CN[C@@]1(C(=O)OC)CCS[C@H]1C 234441711 572441512 /nfs/dbraw/zinc/44/15/12/572441512.db2.gz BQLVOHQUJMLIRP-XPUUQOCRSA-N 0 0 189.280 0.643 10 0 ACAERN CC[C@H](C)C(=O)N[C@@H](C)[C@H](C)O 308027700 572441995 /nfs/dbraw/zinc/44/19/95/572441995.db2.gz HXEKDXBOADCBPW-FXQIFTODSA-N 0 0 173.256 0.918 10 0 ACAERN [NH3+]C[C@@H](c1ccccc1)[C@H](O)C(=O)[O-] 238806199 572441706 /nfs/dbraw/zinc/44/17/06/572441706.db2.gz YEJBILSWTUFOAL-IUCAKERBSA-N 0 0 195.218 0.174 10 0 ACAERN Cn1cc([C@@H](O)C2CCOCC2)cn1 68890764 572441724 /nfs/dbraw/zinc/44/17/24/572441724.db2.gz GQFGFXFNROALCE-JTQLQIEISA-N 0 0 196.250 0.880 10 0 ACAERN Nc1cc(C(=O)NCCC2CC2)[nH]n1 83893243 572441775 /nfs/dbraw/zinc/44/17/75/572441775.db2.gz UKCWSNLRTPPHPP-UHFFFAOYSA-N 0 0 194.238 0.522 10 0 ACAERN C[NH+]1CCC(CN2CCC(=O)C2)CC1 44518772 572441863 /nfs/dbraw/zinc/44/18/63/572441863.db2.gz MJPGQMIQTRBGHA-UHFFFAOYSA-N 0 0 196.294 0.603 10 0 ACAERN CC(C)COC(=O)[C@H]1COCCN1 83876665 572441961 /nfs/dbraw/zinc/44/19/61/572441961.db2.gz VZDXKFHHPKWSAK-MRVPVSSYSA-N 0 0 187.239 0.174 10 0 ACAERN CC[C@H](C)C(=O)N[C@H](C)[C@@H](C)O 308027703 572441967 /nfs/dbraw/zinc/44/19/67/572441967.db2.gz HXEKDXBOADCBPW-XLPZGREQSA-N 0 0 173.256 0.918 10 0 ACAERN CCOC(=O)/C=C1\CC[C@@H](CO)O1 210717420 572441975 /nfs/dbraw/zinc/44/19/75/572441975.db2.gz SLADWHHPNFGARM-IVGLGHLBSA-N 0 0 186.207 0.605 10 0 ACAERN NS(=O)(=O)CCCCOC1CC1 713249209 572441977 /nfs/dbraw/zinc/44/19/77/572441977.db2.gz ZBGKMLHVJBNHQT-UHFFFAOYSA-N 0 0 193.268 0.234 10 0 ACAERN Cc1cc(C[C@@H]2CCOCC2=O)[nH]n1 76636048 572442128 /nfs/dbraw/zinc/44/21/28/572442128.db2.gz CYDAGAQWJVTSHB-QMMMGPOBSA-N 0 0 194.234 0.866 10 0 ACAERN O=C([O-])C[C@@H]1CCN2CCC[N@@H+]1CC2 76637568 572442134 /nfs/dbraw/zinc/44/21/34/572442134.db2.gz NJRVGKCZBURAFP-VIFPVBQESA-N 0 0 198.266 0.241 10 0 ACAERN CCCCOc1cnc(C(N)=O)cn1 238240885 572442153 /nfs/dbraw/zinc/44/21/53/572442153.db2.gz CHFMATRWPKYVBI-UHFFFAOYSA-N 0 0 195.222 0.754 10 0 ACAERN CCCOCOC[C@@H](O)COCC 238241037 572442264 /nfs/dbraw/zinc/44/22/64/572442264.db2.gz MLKLMHWFXAFUQI-VIFPVBQESA-N 0 0 192.255 0.785 10 0 ACAERN COCc1nsc2c1C(=O)CNC2 74238029 572442281 /nfs/dbraw/zinc/44/22/81/572442281.db2.gz FMQMUGVREMRZNX-UHFFFAOYSA-N 0 0 198.247 0.575 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]CCN2CCCC[C@@H]12 76637564 572442287 /nfs/dbraw/zinc/44/22/87/572442287.db2.gz DXEBIEGVWTWFJK-IUCAKERBSA-N 0 0 198.266 0.287 10 0 ACAERN CCC(O)(CC)[C@@H](N)c1ncn(C)n1 74237490 572442308 /nfs/dbraw/zinc/44/23/08/572442308.db2.gz QLXUSIIVGOWFSC-ZETCQYMHSA-N 0 0 198.270 0.366 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])[C@H](O)c1ccccc1 238806200 572442368 /nfs/dbraw/zinc/44/23/68/572442368.db2.gz NFBPTJCSTOVCLO-RKDXNWHRSA-N 0 0 195.218 0.380 10 0 ACAERN CN1CC[C@@H](Cc2cocn2)C(=O)C1 76636043 572442373 /nfs/dbraw/zinc/44/23/73/572442373.db2.gz LJBFFMJNKHJEPC-QMMMGPOBSA-N 0 0 194.234 0.738 10 0 ACAERN OCc1nccn1C[C@H]1CCCO1 53338478 572442400 /nfs/dbraw/zinc/44/24/00/572442400.db2.gz GAAMNXHDKBDVSF-MRVPVSSYSA-N 0 0 182.223 0.554 10 0 ACAERN Cc1nsc2c1[C@@H](C(=O)[O-])[NH2+]CC2 74238042 572442410 /nfs/dbraw/zinc/44/24/10/572442410.db2.gz XDPUHBUCFWLGNG-ZETCQYMHSA-N 0 0 198.247 0.723 10 0 ACAERN C[NH2+]C(C)(C)C(=O)N(C)OC 61318743 572442542 /nfs/dbraw/zinc/44/25/42/572442542.db2.gz NKTPIVXAIUHAGK-UHFFFAOYSA-N 0 0 160.217 0.004 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2ncsc2C1 76637512 572442604 /nfs/dbraw/zinc/44/26/04/572442604.db2.gz YSSXKEYSSAQULX-MRVPVSSYSA-N 0 0 198.247 0.414 10 0 ACAERN CCSC[C@@H](O)COC 68891588 572442619 /nfs/dbraw/zinc/44/26/19/572442619.db2.gz SZMXMPFOQJWJKQ-LURJTMIESA-N 0 0 150.243 0.747 10 0 ACAERN Cc1nc2c(s1)[C@H](C(=O)[O-])C[NH2+]C2 74238053 572442694 /nfs/dbraw/zinc/44/26/94/572442694.db2.gz GPUOYKYKMUWKQZ-RXMQYKEDSA-N 0 0 198.247 0.723 10 0 ACAERN Cn1cc(C[C@@H]2CCOCC2=O)cn1 76636052 572442748 /nfs/dbraw/zinc/44/27/48/572442748.db2.gz AZXSEVCWYMRRMU-VIFPVBQESA-N 0 0 194.234 0.568 10 0 ACAERN CCC[C@@H]1C(=O)N[C@H]1C(=O)OC 238240274 572442755 /nfs/dbraw/zinc/44/27/55/572442755.db2.gz SVCIMJDQPWOFED-NTSWFWBYSA-N 0 0 171.196 0.074 10 0 ACAERN CCCCCCNC(=O)[C@H](C)ON 238240959 572442763 /nfs/dbraw/zinc/44/27/63/572442763.db2.gz LSCOHWZUHQBLJS-QMMMGPOBSA-N 0 0 188.271 0.962 10 0 ACAERN Cn1cc(C[C@H]2CCOCC2=O)cn1 76636053 572442785 /nfs/dbraw/zinc/44/27/85/572442785.db2.gz AZXSEVCWYMRRMU-SECBINFHSA-N 0 0 194.234 0.568 10 0 ACAERN COC(=O)CNCCC1CC1 83894607 572442874 /nfs/dbraw/zinc/44/28/74/572442874.db2.gz SREYMCARUZBQLU-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN COC(=O)C=Cc1nc[nH]c1C 44547421 572442897 /nfs/dbraw/zinc/44/28/97/572442897.db2.gz SGNTXZVLKUBQEY-ONEGZZNKSA-N 0 0 166.180 0.904 10 0 ACAERN C[NH2+]C(C)(C)C(=O)Nc1ccn(C)n1 61316551 572442944 /nfs/dbraw/zinc/44/29/44/572442944.db2.gz FTIPRMIHDVGPMB-UHFFFAOYSA-N 0 0 196.254 0.357 10 0 ACAERN OCc1nccn1C[C@@H]1CCCO1 53338476 572442963 /nfs/dbraw/zinc/44/29/63/572442963.db2.gz GAAMNXHDKBDVSF-QMMMGPOBSA-N 0 0 182.223 0.554 10 0 ACAERN COCc1nc(N)c2c(n1)CCOC2 234738747 572443024 /nfs/dbraw/zinc/44/30/24/572443024.db2.gz BYTRCGLZQNNYCQ-UHFFFAOYSA-N 0 0 195.222 0.278 10 0 ACAERN CN(CCO)C(=O)N1CCCCC1 83860644 572443026 /nfs/dbraw/zinc/44/30/26/572443026.db2.gz RBRSVMROIQSFRO-UHFFFAOYSA-N 0 0 186.255 0.516 10 0 ACAERN Cc1ccc(O)cc1-c1nnnn1C 687941325 572443087 /nfs/dbraw/zinc/44/30/87/572443087.db2.gz XDCWDFVQCSTCKY-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN CCSC[C@H](O)COC 68891587 572443146 /nfs/dbraw/zinc/44/31/46/572443146.db2.gz SZMXMPFOQJWJKQ-ZCFIWIBFSA-N 0 0 150.243 0.747 10 0 ACAERN Cc1nsc2c1[C@@H](C(=O)[O-])C[NH2+]C2 74238045 572443179 /nfs/dbraw/zinc/44/31/79/572443179.db2.gz DHTPFHMCKVXHNN-YFKPBYRVSA-N 0 0 198.247 0.723 10 0 ACAERN COC[C@@H](O)CSC 68891676 572443285 /nfs/dbraw/zinc/44/32/85/572443285.db2.gz HFBYOHCIQQKMHM-RXMQYKEDSA-N 0 0 136.216 0.357 10 0 ACAERN CC[C@@H](O)/C(C)=C\C(=O)OC 207166441 572443417 /nfs/dbraw/zinc/44/34/17/572443417.db2.gz GWRNSCLPFNYOFY-KXTMECRCSA-N 0 0 158.197 0.877 10 0 ACAERN CN1CCC(=O)[C@H](Cc2cocn2)C1 76636044 572444847 /nfs/dbraw/zinc/44/48/47/572444847.db2.gz VTVWEQLFGJILJE-MRVPVSSYSA-N 0 0 194.234 0.738 10 0 ACAERN Cc1cc(C[C@H]2CCOCC2=O)[nH]n1 76636049 572443473 /nfs/dbraw/zinc/44/34/73/572443473.db2.gz CYDAGAQWJVTSHB-MRVPVSSYSA-N 0 0 194.234 0.866 10 0 ACAERN CC(C)Oc1cncc(C(N)=O)n1 44548444 572443495 /nfs/dbraw/zinc/44/34/95/572443495.db2.gz FLMDIKCTWXSEPZ-UHFFFAOYSA-N 0 0 181.195 0.363 10 0 ACAERN COC[C@H](O)CSC 68891675 572443521 /nfs/dbraw/zinc/44/35/21/572443521.db2.gz HFBYOHCIQQKMHM-YFKPBYRVSA-N 0 0 136.216 0.357 10 0 ACAERN [NH3+]C[C@@H](c1ccccc1)[C@@H](O)C(=O)[O-] 238806194 572443571 /nfs/dbraw/zinc/44/35/71/572443571.db2.gz YEJBILSWTUFOAL-DTWKUNHWSA-N 0 0 195.218 0.174 10 0 ACAERN O=C([O-])C[C@H]1[NH2+]CCN2CCCC[C@@H]12 76637561 572443648 /nfs/dbraw/zinc/44/36/48/572443648.db2.gz DXEBIEGVWTWFJK-BDAKNGLRSA-N 0 0 198.266 0.287 10 0 ACAERN Cc1ccnc2[nH]c(C(=N)NO)nc12 44550677 572444386 /nfs/dbraw/zinc/44/43/86/572444386.db2.gz BVQMBDUJENPGSV-UHFFFAOYSA-N 0 0 191.194 0.570 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1 238806195 572443703 /nfs/dbraw/zinc/44/37/03/572443703.db2.gz NFBPTJCSTOVCLO-BDAKNGLRSA-N 0 0 195.218 0.380 10 0 ACAERN CN1CC[C@H](Cc2cocn2)C(=O)C1 76636042 572443707 /nfs/dbraw/zinc/44/37/07/572443707.db2.gz LJBFFMJNKHJEPC-MRVPVSSYSA-N 0 0 194.234 0.738 10 0 ACAERN CCC(O)(CC)[C@H](N)c1ncn(C)n1 74237487 572443736 /nfs/dbraw/zinc/44/37/36/572443736.db2.gz QLXUSIIVGOWFSC-SSDOTTSWSA-N 0 0 198.270 0.366 10 0 ACAERN CC(C)N(CCO)C(=O)N(C)C 88359096 572443822 /nfs/dbraw/zinc/44/38/22/572443822.db2.gz IBRBBDBUKRZMJU-UHFFFAOYSA-N 0 0 174.244 0.371 10 0 ACAERN CCC[C@@H]1C(=O)N[C@H]1C(=O)OCC 238240287 572444015 /nfs/dbraw/zinc/44/40/15/572444015.db2.gz QOWUQENTTBVLNP-NKWVEPMBSA-N 0 0 185.223 0.464 10 0 ACAERN [NH3+]C1CN(c2ccc(C(=O)[O-])s2)C1 76637522 572444128 /nfs/dbraw/zinc/44/41/28/572444128.db2.gz OREMGTBXYSYSFX-UHFFFAOYSA-N 0 0 198.247 0.594 10 0 ACAERN CC[C@H](C)C(=O)N[C@H](C)[C@H](C)O 308027702 572444237 /nfs/dbraw/zinc/44/42/37/572444237.db2.gz HXEKDXBOADCBPW-RNJXMRFFSA-N 0 0 173.256 0.918 10 0 ACAERN CCCCC1=C[C@@H](CO)NC1=O 238241073 572444336 /nfs/dbraw/zinc/44/43/36/572444336.db2.gz UQCWMBVSHOKYPQ-QMMMGPOBSA-N 0 0 169.224 0.594 10 0 ACAERN NC(=S)CC(=O)NCCC1CC1 83894963 572444342 /nfs/dbraw/zinc/44/43/42/572444342.db2.gz STQSNQWCXNKEMP-UHFFFAOYSA-N 0 0 186.280 0.579 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1CCCC[C@@H]1CN 44559325 572444345 /nfs/dbraw/zinc/44/43/45/572444345.db2.gz UKTRPCDEIQDKPL-HTQZYQBOSA-N 0 0 186.255 0.273 10 0 ACAERN Nc1cnc(Cl)c2c1C(=O)NC2=O 76637455 572444452 /nfs/dbraw/zinc/44/44/52/572444452.db2.gz HOZAEADAIULCFW-UHFFFAOYSA-N 0 0 197.581 0.201 10 0 ACAERN CCCN(CCC(=O)[O-])C(N)=[NH2+] 238240093 572444479 /nfs/dbraw/zinc/44/44/79/572444479.db2.gz VVQMOGFSQLNHLA-UHFFFAOYSA-N 0 0 173.216 0.067 10 0 ACAERN Cc1cnc([C@H](N)[C@]2(O)CCOC2)o1 74238337 572444499 /nfs/dbraw/zinc/44/44/99/572444499.db2.gz ZLVQAZWVUCHKGA-CBAPKCEASA-N 0 0 198.222 0.134 10 0 ACAERN N[C@@H]1C(=O)N[C@@H]1c1ccc(F)cc1F 74238614 572444560 /nfs/dbraw/zinc/44/45/60/572444560.db2.gz YFVFDFSLCBNUEZ-JGVFFNPUSA-N 0 0 198.172 0.463 10 0 ACAERN NC(=S)CC1(Cn2cncn2)CC1 83855386 572444752 /nfs/dbraw/zinc/44/47/52/572444752.db2.gz CVOJXUHJEMPOGP-UHFFFAOYSA-N 0 0 196.279 0.735 10 0 ACAERN CNC(=S)c1ccccn1 44551817 572444772 /nfs/dbraw/zinc/44/47/72/572444772.db2.gz NDJSGSLZNBXYSZ-UHFFFAOYSA-N 0 0 152.222 0.977 10 0 ACAERN Cc1cc([C@@H](C)N(O)C(N)=O)n(C)n1 74238272 572444773 /nfs/dbraw/zinc/44/47/73/572444773.db2.gz WHYADNKFLJUMOE-ZCFIWIBFSA-N 0 0 198.226 0.559 10 0 ACAERN CCCN(CCO)C(=O)N(C)C 83860650 572444795 /nfs/dbraw/zinc/44/47/95/572444795.db2.gz YBXXQUCJUBOXPX-UHFFFAOYSA-N 0 0 174.244 0.372 10 0 ACAERN CCCOCOC[C@H](O)COCC 238241080 572444800 /nfs/dbraw/zinc/44/48/00/572444800.db2.gz MLKLMHWFXAFUQI-SECBINFHSA-N 0 0 192.255 0.785 10 0 ACAERN N[C@H]1C(=O)N[C@@H]1c1cc(F)ccc1F 74238610 572444851 /nfs/dbraw/zinc/44/48/51/572444851.db2.gz NAWKCUZBSIYWAY-HTQZYQBOSA-N 0 0 198.172 0.463 10 0 ACAERN CCSc1cncc(C(N)=O)n1 44548432 572444905 /nfs/dbraw/zinc/44/49/05/572444905.db2.gz MRCCUEAQTUMQNC-UHFFFAOYSA-N 0 0 183.236 0.688 10 0 ACAERN Cc1cnc([C@@H](N)[C@@]2(O)CCOC2)o1 74238343 572444909 /nfs/dbraw/zinc/44/49/09/572444909.db2.gz ZLVQAZWVUCHKGA-VXNVDRBHSA-N 0 0 198.222 0.134 10 0 ACAERN CC[NH2+][C@@H](C)[C@H](C)OS(=O)(=O)[O-] 238240874 572444919 /nfs/dbraw/zinc/44/49/19/572444919.db2.gz DFMZRAGGCHIJAJ-WDSKDSINSA-N 0 0 197.256 0.192 10 0 ACAERN Cc1nn(C)cc1[C@@H](C)N(O)C(N)=O 74238277 572444975 /nfs/dbraw/zinc/44/49/75/572444975.db2.gz QAWLGNZEXXSQCP-ZCFIWIBFSA-N 0 0 198.226 0.559 10 0 ACAERN COC(=O)Cc1cnoc1C(=O)OC 76637717 572445016 /nfs/dbraw/zinc/44/50/16/572445016.db2.gz KUCQJVHBZZISFM-UHFFFAOYSA-N 0 0 199.162 0.177 10 0 ACAERN CCc1cnc([C@@H](CC[NH3+])C(=O)[O-])o1 74238391 572445029 /nfs/dbraw/zinc/44/50/29/572445029.db2.gz DFAHOQNFKOXFOQ-SSDOTTSWSA-N 0 0 198.222 0.754 10 0 ACAERN COC(=O)[C@@H](C)NCCC1CC1 83894813 572445059 /nfs/dbraw/zinc/44/50/59/572445059.db2.gz BXZMMWSCQWITFH-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN COCc1nc2c([nH]1)CSCC2=O 76637507 572445064 /nfs/dbraw/zinc/44/50/64/572445064.db2.gz BISRCMATBARZEH-UHFFFAOYSA-N 0 0 198.247 0.986 10 0 ACAERN Cc1nc([C@@H](CC[NH3+])C(=O)[O-])oc1C 74238387 572445111 /nfs/dbraw/zinc/44/51/11/572445111.db2.gz JLEOALNZEBVSOD-SSDOTTSWSA-N 0 0 198.222 0.808 10 0 ACAERN O=C([O-])C[C@H]1CCN2CCC[N@@H+]1CC2 76637566 572445136 /nfs/dbraw/zinc/44/51/36/572445136.db2.gz NJRVGKCZBURAFP-SECBINFHSA-N 0 0 198.266 0.241 10 0 ACAERN CC(=O)CC(=O)NCCC1CC1 83894706 572445165 /nfs/dbraw/zinc/44/51/65/572445165.db2.gz KCMZJJSEIPCTFM-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN Cc1ccc(=O)n(CC(=O)C2CC2)n1 68890666 572445166 /nfs/dbraw/zinc/44/51/66/572445166.db2.gz XAQFGRPTLPIJMV-UHFFFAOYSA-N 0 0 192.218 0.531 10 0 ACAERN CC[C@H](C)C(=O)N[C@@H](C)[C@@H](C)O 308027699 572445180 /nfs/dbraw/zinc/44/51/80/572445180.db2.gz HXEKDXBOADCBPW-BIIVOSGPSA-N 0 0 173.256 0.918 10 0 ACAERN CCOC(=O)CNCCC1CC1 83894709 572445210 /nfs/dbraw/zinc/44/52/10/572445210.db2.gz JMYBTRAGKRBQIV-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN CCCCOc1cnc(N)nc1N 238240988 572445217 /nfs/dbraw/zinc/44/52/17/572445217.db2.gz KHXBSXWYNXOTJM-UHFFFAOYSA-N 0 0 182.227 0.820 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])N1C=CC=[NH+]C=C1 238805491 572445263 /nfs/dbraw/zinc/44/52/63/572445263.db2.gz JXJQIMKMWYMEKP-QMMMGPOBSA-N 0 0 195.222 0.160 10 0 ACAERN C=C/C=C(/NC(C)=O)C(=O)OC 114438456 572445265 /nfs/dbraw/zinc/44/52/65/572445265.db2.gz DRLOHFUGXAHKLH-FNORWQNLSA-N 0 0 169.180 0.365 10 0 ACAERN COCc1n[nH]c2c1C(=O)CSC2 76637509 572445280 /nfs/dbraw/zinc/44/52/80/572445280.db2.gz UFXVWULXYVGTGX-UHFFFAOYSA-N 0 0 198.247 0.986 10 0 ACAERN O=C([O-])CC[NH2+]CCC1CC1 83894610 572445436 /nfs/dbraw/zinc/44/54/36/572445436.db2.gz MLZKDIGYVMRHDE-UHFFFAOYSA-N 0 0 157.213 0.851 10 0 ACAERN COC(=O)[C@H](C)NCCC1CC1 83894812 572445452 /nfs/dbraw/zinc/44/54/52/572445452.db2.gz BXZMMWSCQWITFH-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN CN1CCC(=O)[C@@H](Cc2cocn2)C1 76636046 572445606 /nfs/dbraw/zinc/44/56/06/572445606.db2.gz VTVWEQLFGJILJE-QMMMGPOBSA-N 0 0 194.234 0.738 10 0 ACAERN CCOc1oc(C(=O)CN)nc1CC 74238327 572445474 /nfs/dbraw/zinc/44/54/74/572445474.db2.gz LESBYVDGIBLTKD-UHFFFAOYSA-N 0 0 198.222 0.777 10 0 ACAERN CCOc1cncc(C(N)=S)n1 44548428 572445541 /nfs/dbraw/zinc/44/55/41/572445541.db2.gz GLSWMTBEJMIHIT-UHFFFAOYSA-N 0 0 183.236 0.510 10 0 ACAERN Cn1cc([C@H](O)C2CCOCC2)cn1 68890763 572445563 /nfs/dbraw/zinc/44/55/63/572445563.db2.gz GQFGFXFNROALCE-SNVBAGLBSA-N 0 0 196.250 0.880 10 0 ACAERN [NH3+][C@@H](c1ccsc1)[C@H](O)C(=O)[O-] 33369562 572445597 /nfs/dbraw/zinc/44/55/97/572445597.db2.gz KXSCRDOUEDOWMC-WDSKDSINSA-N 0 0 187.220 0.193 10 0 ACAERN CCCCN(CCO)C(=O)N(C)C 83860645 572445844 /nfs/dbraw/zinc/44/58/44/572445844.db2.gz RICPQKPXEQJNHL-UHFFFAOYSA-N 0 0 188.271 0.762 10 0 ACAERN N[C@@H]1C(=O)N[C@@H]1c1cc(F)ccc1F 74238606 572445858 /nfs/dbraw/zinc/44/58/58/572445858.db2.gz NAWKCUZBSIYWAY-JGVFFNPUSA-N 0 0 198.172 0.463 10 0 ACAERN O=C1CC[C@@H]1CN1CCOCC1 44547379 572445813 /nfs/dbraw/zinc/44/58/13/572445813.db2.gz ZJIDYFMPZPPMIC-MRVPVSSYSA-N 0 0 169.224 0.298 10 0 ACAERN CCc1cnc([C@H](CC[NH3+])C(=O)[O-])o1 74238394 572445929 /nfs/dbraw/zinc/44/59/29/572445929.db2.gz DFAHOQNFKOXFOQ-ZETCQYMHSA-N 0 0 198.222 0.754 10 0 ACAERN Cc1nc(C[C@@H](C[NH3+])C(=O)[O-])oc1C 74238374 572445946 /nfs/dbraw/zinc/44/59/46/572445946.db2.gz HECWBKRCQZLGTH-ZETCQYMHSA-N 0 0 198.222 0.493 10 0 ACAERN O=C(CN1CCOC1=O)C1CC1 68898733 572445966 /nfs/dbraw/zinc/44/59/66/572445966.db2.gz BLAKHZBTGXIDLY-UHFFFAOYSA-N 0 0 169.180 0.418 10 0 ACAERN Cc1cc([C@H](C)N(O)C(N)=O)n(C)n1 74238276 572446098 /nfs/dbraw/zinc/44/60/98/572446098.db2.gz WHYADNKFLJUMOE-LURJTMIESA-N 0 0 198.226 0.559 10 0 ACAERN CN1CCN(CC(=O)C2CC2)C1=O 68900597 572446101 /nfs/dbraw/zinc/44/61/01/572446101.db2.gz SOYSYHCWIPPSCO-UHFFFAOYSA-N 0 0 182.223 0.333 10 0 ACAERN O=C(CSCCO)C1CC1 68906058 572446134 /nfs/dbraw/zinc/44/61/34/572446134.db2.gz GVATVMFKCDUXGN-UHFFFAOYSA-N 0 0 160.238 0.691 10 0 ACAERN C[C@H](CCO)Cn1cc[nH]c1=O 231934178 572446157 /nfs/dbraw/zinc/44/61/57/572446157.db2.gz CENOYJKMBKNGHA-SSDOTTSWSA-N 0 0 170.212 0.195 10 0 ACAERN CC[C@@H](C)[NH2+][C@@](C)(CO)C(=O)[O-] 308027287 572446282 /nfs/dbraw/zinc/44/62/82/572446282.db2.gz XUSZNDIMJJBQCM-SVRRBLITSA-N 0 0 175.228 0.210 10 0 ACAERN C[N@@H+](CC(=O)[O-])C[C@@H](O)c1ccc[nH]1 74238472 572446286 /nfs/dbraw/zinc/44/62/86/572446286.db2.gz BAYFKETYKMANRP-MRVPVSSYSA-N 0 0 198.222 0.065 10 0 ACAERN Cc1nc(C[C@@H](C[NH3+])C(=O)[O-])c(C)o1 74238379 572446316 /nfs/dbraw/zinc/44/63/16/572446316.db2.gz YEZQZDWPFOMAEP-ZETCQYMHSA-N 0 0 198.222 0.493 10 0 ACAERN CCCCCS(=O)(=O)N(C)OC 308027264 572446400 /nfs/dbraw/zinc/44/64/00/572446400.db2.gz HRFFQBGDAFBTRG-UHFFFAOYSA-N 0 0 195.284 1.000 10 0 ACAERN C=CC(=O)NCc1cnc(C)cn1 61321591 572446462 /nfs/dbraw/zinc/44/64/62/572446462.db2.gz XTBRIARXGGNAHO-UHFFFAOYSA-N 0 0 177.207 0.587 10 0 ACAERN CCOC[C@H](O)C1CC1 68910545 572448627 /nfs/dbraw/zinc/44/86/27/572448627.db2.gz UWEJHEHRVQKCTH-ZETCQYMHSA-N 0 0 130.187 0.794 10 0 ACAERN Cc1nccn1C[C@H](O)C1CC1 68909758 572446555 /nfs/dbraw/zinc/44/65/55/572446555.db2.gz DKHVQNKGTZJOSS-VIFPVBQESA-N 0 0 166.224 0.962 10 0 ACAERN Cc1cnc([C@H](N)[C@@]2(O)CCOC2)o1 74238341 572446572 /nfs/dbraw/zinc/44/65/72/572446572.db2.gz ZLVQAZWVUCHKGA-IONNQARKSA-N 0 0 198.222 0.134 10 0 ACAERN CSCC1=NC(=O)CN1C 235048746 572446607 /nfs/dbraw/zinc/44/66/07/572446607.db2.gz CPCHVRRDHLHTRJ-UHFFFAOYSA-N 0 0 158.226 0.989 10 0 ACAERN O=C([O-])[C@@H]1CC[C@]2(CC[NH2+]C2)[C@@H](O)C1 76637810 572448634 /nfs/dbraw/zinc/44/86/34/572448634.db2.gz DYRRAOMFPSMWIS-KHQFGBGNSA-N 0 0 199.250 0.212 10 0 ACAERN Cc1nc(C[C@H](C[NH3+])C(=O)[O-])oc1C 74238377 572446660 /nfs/dbraw/zinc/44/66/60/572446660.db2.gz HECWBKRCQZLGTH-SSDOTTSWSA-N 0 0 198.222 0.493 10 0 ACAERN CC(C)C[C@H](C[NH3+])Cc1n[nH]c(=O)[n-]1 83862801 572446697 /nfs/dbraw/zinc/44/66/97/572446697.db2.gz VTWCIBXCCWMZMG-ZETCQYMHSA-N 0 0 198.270 0.262 10 0 ACAERN O=C1CCCCN1C[C@@H](O)C1CC1 68910089 572446702 /nfs/dbraw/zinc/44/67/02/572446702.db2.gz ONFVTCAGJRARGE-SECBINFHSA-N 0 0 183.251 0.770 10 0 ACAERN CO[C@@H](C)CC1=NC(=O)CN1C 234739433 572446708 /nfs/dbraw/zinc/44/67/08/572446708.db2.gz IXSQLTBHDPQNOT-LURJTMIESA-N 0 0 170.212 0.703 10 0 ACAERN O=C1CCCCN1C[C@H](O)C1CC1 68910084 572446709 /nfs/dbraw/zinc/44/67/09/572446709.db2.gz ONFVTCAGJRARGE-VIFPVBQESA-N 0 0 183.251 0.770 10 0 ACAERN COc1nc(-c2nonc2N)cs1 74238504 572446725 /nfs/dbraw/zinc/44/67/25/572446725.db2.gz IFORSIZVXMHSQE-UHFFFAOYSA-N 0 0 198.207 0.784 10 0 ACAERN CSCc1nc(O)c[nH]1 235048697 572446727 /nfs/dbraw/zinc/44/67/27/572446727.db2.gz VGJWYNSGHLMIPQ-UHFFFAOYSA-N 0 0 144.199 0.978 10 0 ACAERN Cc1cnc([C@@H](N)[C@]2(O)CCOC2)o1 74238339 572446794 /nfs/dbraw/zinc/44/67/94/572446794.db2.gz ZLVQAZWVUCHKGA-APPZFPTMSA-N 0 0 198.222 0.134 10 0 ACAERN O[C@@H](Cn1ccnc1)C1CC1 68909751 572446818 /nfs/dbraw/zinc/44/68/18/572446818.db2.gz VSUHRCMFMKOAEK-QMMMGPOBSA-N 0 0 152.197 0.654 10 0 ACAERN Cc1nn(C)cc1[C@H](C)N(O)C(N)=O 74238279 572446838 /nfs/dbraw/zinc/44/68/38/572446838.db2.gz QAWLGNZEXXSQCP-LURJTMIESA-N 0 0 198.226 0.559 10 0 ACAERN N[C@@H]1C(=O)N[C@H]1c1cc(F)ccc1F 74238608 572446855 /nfs/dbraw/zinc/44/68/55/572446855.db2.gz NAWKCUZBSIYWAY-YUMQZZPRSA-N 0 0 198.172 0.463 10 0 ACAERN Cc1cccn(C[C@@H](O)C2CC2)c1=O 68910398 572446869 /nfs/dbraw/zinc/44/68/69/572446869.db2.gz UOTYHOLCRJCAMA-SNVBAGLBSA-N 0 0 193.246 0.928 10 0 ACAERN N[C@](C[NH+]1CCCC1)(C(=O)[O-])C1CC1 68909954 572446877 /nfs/dbraw/zinc/44/68/77/572446877.db2.gz AFTNSDVPEGQKKO-JTQLQIEISA-N 0 0 198.266 0.274 10 0 ACAERN Cc1cccn(C[C@H](O)C2CC2)c1=O 68910395 572447041 /nfs/dbraw/zinc/44/70/41/572447041.db2.gz UOTYHOLCRJCAMA-JTQLQIEISA-N 0 0 193.246 0.928 10 0 ACAERN C/C=C\C[N@@H+](CCOC)CC(=O)[O-] 88435180 572449541 /nfs/dbraw/zinc/44/95/41/572449541.db2.gz WBZSWXVGDCKKAT-ARJAWSKDSA-N 0 0 187.239 0.596 10 0 ACAERN Cc1cnn(C[C@H](O)C2CC2)c1 68910138 572447148 /nfs/dbraw/zinc/44/71/48/572447148.db2.gz BCUMNWXDACOINT-VIFPVBQESA-N 0 0 166.224 0.962 10 0 ACAERN O=C(Cn1cccnc1=O)C1CC1 68898064 572447249 /nfs/dbraw/zinc/44/72/49/572447249.db2.gz IUGFBFFNXBWWQM-UHFFFAOYSA-N 0 0 178.191 0.222 10 0 ACAERN CC(=O)OC[C@@H]1CC[C@H](CO)O1 197392863 572447252 /nfs/dbraw/zinc/44/72/52/572447252.db2.gz AZWQGYYNTOVXCA-SFYZADRCSA-N 0 0 174.196 0.089 10 0 ACAERN C[N@@H+](CC(=O)[O-])C[C@H](O)c1ccc[nH]1 74238470 572447264 /nfs/dbraw/zinc/44/72/64/572447264.db2.gz BAYFKETYKMANRP-QMMMGPOBSA-N 0 0 198.222 0.065 10 0 ACAERN N[C@@H]1C(=O)N[C@H]1c1ccc(F)cc1F 74238616 572447348 /nfs/dbraw/zinc/44/73/48/572447348.db2.gz YFVFDFSLCBNUEZ-YUMQZZPRSA-N 0 0 198.172 0.463 10 0 ACAERN COCCOC[C@@H](O)C1CC1 68910984 572447365 /nfs/dbraw/zinc/44/73/65/572447365.db2.gz IVSSCTQTIMTDRS-MRVPVSSYSA-N 0 0 160.213 0.420 10 0 ACAERN COc1cccnc1[C@H](C)NN 235050813 572450264 /nfs/dbraw/zinc/45/02/64/572450264.db2.gz OVPMEFVDDGVDOX-LURJTMIESA-N 0 0 167.212 0.615 10 0 ACAERN N[C@H]1C(=O)N[C@@H]1c1ccc(F)cc1F 74238618 572447406 /nfs/dbraw/zinc/44/74/06/572447406.db2.gz YFVFDFSLCBNUEZ-HTQZYQBOSA-N 0 0 198.172 0.463 10 0 ACAERN CC(C)C[C@@H](C[NH3+])Cc1n[nH]c(=O)[n-]1 83862802 572447429 /nfs/dbraw/zinc/44/74/29/572447429.db2.gz VTWCIBXCCWMZMG-SSDOTTSWSA-N 0 0 198.270 0.262 10 0 ACAERN Cc1nc([C@H](CC[NH3+])C(=O)[O-])oc1C 74238388 572447435 /nfs/dbraw/zinc/44/74/35/572447435.db2.gz JLEOALNZEBVSOD-ZETCQYMHSA-N 0 0 198.222 0.808 10 0 ACAERN CC[NH2+]CC[P@@](=O)([O-])OCC 238241364 572447506 /nfs/dbraw/zinc/44/75/06/572447506.db2.gz PCCYKSWGCRYLCM-UHFFFAOYSA-N 0 0 181.172 0.818 10 0 ACAERN Cc1cnn(C[C@@H](O)C2CC2)c1 68910141 572447531 /nfs/dbraw/zinc/44/75/31/572447531.db2.gz BCUMNWXDACOINT-SECBINFHSA-N 0 0 166.224 0.962 10 0 ACAERN O=C1OCCN1C[C@@H](O)C1CC1 68910075 572447625 /nfs/dbraw/zinc/44/76/25/572447625.db2.gz VYWVVUIQIXWVBV-SSDOTTSWSA-N 0 0 171.196 0.210 10 0 ACAERN Cc1nc(CC[NH+](C)C)c(C(=O)[O-])o1 74238491 572447626 /nfs/dbraw/zinc/44/76/26/572447626.db2.gz LYRNHAQDIBOCPI-UHFFFAOYSA-N 0 0 198.222 0.785 10 0 ACAERN Cc1cc(=O)n(C[C@@H](O)C2CC2)cn1 68910180 572449393 /nfs/dbraw/zinc/44/93/93/572449393.db2.gz JETHFLCNSUJISB-SECBINFHSA-N 0 0 194.234 0.323 10 0 ACAERN O=C([O-])[C@@H]1CC[C@]2(CC[NH2+]C2)[C@H](O)C1 76637806 572447669 /nfs/dbraw/zinc/44/76/69/572447669.db2.gz DYRRAOMFPSMWIS-NQMVMOMDSA-N 0 0 199.250 0.212 10 0 ACAERN CCCOCN1C=C(C(N)=O)C=CC1 238240752 572447674 /nfs/dbraw/zinc/44/76/74/572447674.db2.gz CCGDBKOLFOSRKZ-UHFFFAOYSA-N 0 0 196.250 0.612 10 0 ACAERN N[C@H]1C(=O)N[C@H]1c1cc(F)ccc1F 74238611 572447677 /nfs/dbraw/zinc/44/76/77/572447677.db2.gz NAWKCUZBSIYWAY-SFYZADRCSA-N 0 0 198.172 0.463 10 0 ACAERN CSc1nc(C)c(N)c(=O)[nH]1 32210132 572449399 /nfs/dbraw/zinc/44/93/99/572449399.db2.gz KHBOGIRMDAFZGT-UHFFFAOYSA-N 0 0 171.225 0.382 10 0 ACAERN CONC[C@@H]1CC(F)(F)C(=O)O1 234738958 572447740 /nfs/dbraw/zinc/44/77/40/572447740.db2.gz LDQIVROTCJUGSS-BYPYZUCNSA-N 0 0 181.138 0.088 10 0 ACAERN Cc1nnsc1-c1o[nH]c(=O)c1N 74238503 572447707 /nfs/dbraw/zinc/44/77/07/572447707.db2.gz NTYJEKWNSPEGSO-UHFFFAOYSA-N 0 0 198.207 0.789 10 0 ACAERN Cc1c([C@H](C)N(O)C(N)=O)cnn1C 74238282 572447779 /nfs/dbraw/zinc/44/77/79/572447779.db2.gz WGPQLAJWKYPVBO-LURJTMIESA-N 0 0 198.226 0.559 10 0 ACAERN CCOC[C@@H](O)C1CC1 68910549 572447785 /nfs/dbraw/zinc/44/77/85/572447785.db2.gz UWEJHEHRVQKCTH-SSDOTTSWSA-N 0 0 130.187 0.794 10 0 ACAERN N[C@H]1C(=O)N[C@H]1c1ccc(F)cc1F 74238620 572447804 /nfs/dbraw/zinc/44/78/04/572447804.db2.gz YFVFDFSLCBNUEZ-SFYZADRCSA-N 0 0 198.172 0.463 10 0 ACAERN COc1ncc(-c2nonc2N)s1 74238508 572447811 /nfs/dbraw/zinc/44/78/11/572447811.db2.gz JRHBRWPFWBJQRO-UHFFFAOYSA-N 0 0 198.207 0.784 10 0 ACAERN CCC(=O)Cn1ncccc1=O 61403475 572447836 /nfs/dbraw/zinc/44/78/36/572447836.db2.gz YTOWEPDUDUMOLB-UHFFFAOYSA-N 0 0 166.180 0.222 10 0 ACAERN Cc1nc(C(=O)[O-])c(CC[NH+](C)C)o1 74238384 572447848 /nfs/dbraw/zinc/44/78/48/572447848.db2.gz WGVVCRDAFZATFW-UHFFFAOYSA-N 0 0 198.222 0.785 10 0 ACAERN COC(=O)CC(C)(C)NN(C)C 32211247 572447874 /nfs/dbraw/zinc/44/78/74/572447874.db2.gz CIORNMYRHABTIW-UHFFFAOYSA-N 0 0 174.244 0.394 10 0 ACAERN Cc1nc(C)n(CC(=O)C2CC2)n1 68897971 572447949 /nfs/dbraw/zinc/44/79/49/572447949.db2.gz MKLYRKFVPYGPFE-UHFFFAOYSA-N 0 0 179.223 0.874 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@]2(CC[NH2+]C2)[C@@H](O)C1 76637808 572447951 /nfs/dbraw/zinc/44/79/51/572447951.db2.gz DYRRAOMFPSMWIS-WEDXCCLWSA-N 0 0 199.250 0.212 10 0 ACAERN C=COCCNC(=O)NCC 238242052 572447986 /nfs/dbraw/zinc/44/79/86/572447986.db2.gz KVXXGFPABHSZCY-UHFFFAOYSA-N 0 0 158.201 0.466 10 0 ACAERN O[C@H](COC1CCOCC1)C1CC1 68911263 572448043 /nfs/dbraw/zinc/44/80/43/572448043.db2.gz DOCUFDQUJQLTFX-SNVBAGLBSA-N 0 0 186.251 0.953 10 0 ACAERN Cc1cc(N(C)C)c(N)c(=O)n1C 32089520 572448058 /nfs/dbraw/zinc/44/80/58/572448058.db2.gz XWOLLKKIVYCKRX-UHFFFAOYSA-N 0 0 181.239 0.342 10 0 ACAERN CCCCc1[nH][nH]c(=O)c1CCO 238241895 572449425 /nfs/dbraw/zinc/44/94/25/572449425.db2.gz BWWIPPTUPSQODJ-ZETCQYMHSA-N 0 0 184.239 0.661 10 0 ACAERN Cc1csc([C@H]2COCCN2N)n1 74214863 572448169 /nfs/dbraw/zinc/44/81/69/572448169.db2.gz LMRDOUUGTHUWGB-SSDOTTSWSA-N 0 0 199.279 0.699 10 0 ACAERN CCCOC[C@@H](O)CSCCO 238242123 572448273 /nfs/dbraw/zinc/44/82/73/572448273.db2.gz ULZMHRJLSGTCFE-MRVPVSSYSA-N 0 0 194.296 0.499 10 0 ACAERN O=C(CN1CCOCC1)C1CC1 68894038 572448291 /nfs/dbraw/zinc/44/82/91/572448291.db2.gz ZOVUVUXERDDUFX-UHFFFAOYSA-N 0 0 169.224 0.298 10 0 ACAERN CSC1(CN2CC(=O)CC2=O)CC1 235044599 572448310 /nfs/dbraw/zinc/44/83/10/572448310.db2.gz YZYKBJIWMAHBPZ-UHFFFAOYSA-N 0 0 199.275 0.683 10 0 ACAERN Cc1cc(=O)n(C[C@H](O)C2CC2)cn1 68910178 572448398 /nfs/dbraw/zinc/44/83/98/572448398.db2.gz JETHFLCNSUJISB-VIFPVBQESA-N 0 0 194.234 0.323 10 0 ACAERN C[C@@H]1OCCN[C@H]1c1csc(N)n1 74214846 572448439 /nfs/dbraw/zinc/44/84/39/572448439.db2.gz HIIZSDCMIJZIRZ-CAHLUQPWSA-N 0 0 199.279 0.775 10 0 ACAERN Cc1csc([C@@H]2COCCN2N)n1 74214862 572448456 /nfs/dbraw/zinc/44/84/56/572448456.db2.gz LMRDOUUGTHUWGB-ZETCQYMHSA-N 0 0 199.279 0.699 10 0 ACAERN CCCCC1=C[C@H](CO)NC1=O 238241461 572448479 /nfs/dbraw/zinc/44/84/79/572448479.db2.gz UQCWMBVSHOKYPQ-MRVPVSSYSA-N 0 0 169.224 0.594 10 0 ACAERN CN1CCC(C)(C)[C@H](CCO)C(=O)C1 76637838 572448511 /nfs/dbraw/zinc/44/85/11/572448511.db2.gz ADEALPNDIKWKFA-SECBINFHSA-N 0 0 199.294 0.916 10 0 ACAERN O=C(CN1CCCOCC1)C1CC1 68897072 572448535 /nfs/dbraw/zinc/44/85/35/572448535.db2.gz AWHCHQURLRQLNL-UHFFFAOYSA-N 0 0 183.251 0.688 10 0 ACAERN O=c1ccncn1C[C@@H](O)C1CC1 68910433 572448558 /nfs/dbraw/zinc/44/85/58/572448558.db2.gz LCJDEVBZOITBOY-MRVPVSSYSA-N 0 0 180.207 0.014 10 0 ACAERN Cc1cnc(=O)n(C[C@@H](O)C2CC2)c1 68910404 572448596 /nfs/dbraw/zinc/44/85/96/572448596.db2.gz XNZIMSBDNLLIAW-SECBINFHSA-N 0 0 194.234 0.323 10 0 ACAERN CCCCCCNC(=O)[C@@H](C)ON 238240820 572448560 /nfs/dbraw/zinc/44/85/60/572448560.db2.gz LSCOHWZUHQBLJS-MRVPVSSYSA-N 0 0 188.271 0.962 10 0 ACAERN Cc1ncsc1[C@H]1COCCN1N 74214861 572448572 /nfs/dbraw/zinc/44/85/72/572448572.db2.gz HOICAQPUIIUJBO-SSDOTTSWSA-N 0 0 199.279 0.699 10 0 ACAERN O=C1OCCN1C[C@H](O)C1CC1 68910081 572450226 /nfs/dbraw/zinc/45/02/26/572450226.db2.gz VYWVVUIQIXWVBV-ZETCQYMHSA-N 0 0 171.196 0.210 10 0 ACAERN CN1CCC(C)(C)[C@@H](CCO)C(=O)C1 76637835 572448749 /nfs/dbraw/zinc/44/87/49/572448749.db2.gz ADEALPNDIKWKFA-VIFPVBQESA-N 0 0 199.294 0.916 10 0 ACAERN CCCCNNCC 32219833 572448750 /nfs/dbraw/zinc/44/87/50/572448750.db2.gz ALNDIBLAORBEAX-UHFFFAOYSA-N 0 0 116.208 0.901 10 0 ACAERN C=COC[C@H](O)COCCC 238242071 572448764 /nfs/dbraw/zinc/44/87/64/572448764.db2.gz SFBDSNFUXOBLKH-QMMMGPOBSA-N 0 0 160.213 0.934 10 0 ACAERN COCCCOC[C@H](O)C1CC1 68910436 572448778 /nfs/dbraw/zinc/44/87/78/572448778.db2.gz JMVKOZMOWRFSFL-VIFPVBQESA-N 0 0 174.240 0.810 10 0 ACAERN C[C@@H]1OCCN[C@@H]1c1csc(N)n1 74214849 572448781 /nfs/dbraw/zinc/44/87/81/572448781.db2.gz HIIZSDCMIJZIRZ-FSPLSTOPSA-N 0 0 199.279 0.775 10 0 ACAERN CON(C)C(=O)[C@H]1C[C@]1(C)CO 32070105 572448791 /nfs/dbraw/zinc/44/87/91/572448791.db2.gz BIDYYUFGTFYOGK-HTRCEHHLSA-N 0 0 173.212 0.025 10 0 ACAERN CC[N@H+](C)CC(=O)C1CC1 68894273 572448826 /nfs/dbraw/zinc/44/88/26/572448826.db2.gz YBSVBLKFKGPMJD-UHFFFAOYSA-N 0 0 141.214 0.917 10 0 ACAERN CCCC(=O)[C@@H](O)C(OC)OC 238241479 572448873 /nfs/dbraw/zinc/44/88/73/572448873.db2.gz CXAIIOFAGXYQRB-SSDOTTSWSA-N 0 0 176.212 0.335 10 0 ACAERN CC(C)[C@@H]1CO[C@@H](O)C1 208975077 572450248 /nfs/dbraw/zinc/45/02/48/572450248.db2.gz RZCRZFPIQQOWDJ-NKWVEPMBSA-N 0 0 130.187 0.997 10 0 ACAERN CCCOCN1C=CCC(C(N)=O)=C1 238240688 572448999 /nfs/dbraw/zinc/44/89/99/572448999.db2.gz CGCCLOUWJMOWPN-UHFFFAOYSA-N 0 0 196.250 0.959 10 0 ACAERN CC[N@H+](CCOC)CC(=O)C1CC1 68894921 572449038 /nfs/dbraw/zinc/44/90/38/572449038.db2.gz IGJWHRPMSUYCJJ-UHFFFAOYSA-N 0 0 185.267 0.934 10 0 ACAERN CCOC(=O)NOCOC(C)=O 205076310 572449168 /nfs/dbraw/zinc/44/91/68/572449168.db2.gz OUUFRUDJTOLWST-UHFFFAOYSA-N 0 0 177.156 0.185 10 0 ACAERN Cc1nsnc1CN1CC[C@H](O)C1 74214799 572449208 /nfs/dbraw/zinc/44/92/08/572449208.db2.gz YKNCMQXFCFNLSA-ZETCQYMHSA-N 0 0 199.279 0.413 10 0 ACAERN CCOC(=O)NCN1CCOCC1 31983695 572449281 /nfs/dbraw/zinc/44/92/81/572449281.db2.gz LFBJNHCQHSVJFB-UHFFFAOYSA-N 0 0 188.227 0.022 10 0 ACAERN Cc1ncsc1[C@@H]1COCCN1N 74214860 572449327 /nfs/dbraw/zinc/44/93/27/572449327.db2.gz HOICAQPUIIUJBO-ZETCQYMHSA-N 0 0 199.279 0.699 10 0 ACAERN CC[C@H](C)[NH2+][C@@](C)(CO)C(=O)[O-] 308027288 572449333 /nfs/dbraw/zinc/44/93/33/572449333.db2.gz XUSZNDIMJJBQCM-XPUUQOCRSA-N 0 0 175.228 0.210 10 0 ACAERN Cc1nsnc1CN1CC[C@@H](O)C1 74214801 572449370 /nfs/dbraw/zinc/44/93/70/572449370.db2.gz YKNCMQXFCFNLSA-SSDOTTSWSA-N 0 0 199.279 0.413 10 0 ACAERN C[C@H]1OCCN[C@@H]1c1csc(N)n1 74214848 572449438 /nfs/dbraw/zinc/44/94/38/572449438.db2.gz HIIZSDCMIJZIRZ-VDTYLAMSSA-N 0 0 199.279 0.775 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@]2(CC[NH2+]C2)[C@H](O)C1 76637803 572449447 /nfs/dbraw/zinc/44/94/47/572449447.db2.gz DYRRAOMFPSMWIS-MRTMQBJTSA-N 0 0 199.250 0.212 10 0 ACAERN NC(=O)c1cc[n+]([O-])c2ccccc12 32223352 572449537 /nfs/dbraw/zinc/44/95/37/572449537.db2.gz AUCBZAJAKKBZFR-UHFFFAOYSA-N 0 0 188.186 0.572 10 0 ACAERN CCCCc1[nH][nH]c(=O)c1CCO 238241868 572449571 /nfs/dbraw/zinc/44/95/71/572449571.db2.gz BWWIPPTUPSQODJ-SSDOTTSWSA-N 0 0 184.239 0.661 10 0 ACAERN CC(C)COC(=O)[C@@H]1CSCN1 35192656 572449597 /nfs/dbraw/zinc/44/95/97/572449597.db2.gz ZKRJWPSWXFNJHV-ZETCQYMHSA-N 0 0 189.280 0.848 10 0 ACAERN CCCC(=O)Cn1ncccc1=O 61403473 572449685 /nfs/dbraw/zinc/44/96/85/572449685.db2.gz RXGMFWOVGCNHLT-UHFFFAOYSA-N 0 0 180.207 0.613 10 0 ACAERN CONC[C@H]1CC(F)(F)C(=O)O1 234739841 572449703 /nfs/dbraw/zinc/44/97/03/572449703.db2.gz LDQIVROTCJUGSS-SCSAIBSYSA-N 0 0 181.138 0.088 10 0 ACAERN Cc1cnc(=O)n(C[C@H](O)C2CC2)c1 68910401 572449733 /nfs/dbraw/zinc/44/97/33/572449733.db2.gz XNZIMSBDNLLIAW-VIFPVBQESA-N 0 0 194.234 0.323 10 0 ACAERN CCNC(=O)NC(OCC)OCC 238241697 572449742 /nfs/dbraw/zinc/44/97/42/572449742.db2.gz QWVGCQIOAISKKJ-UHFFFAOYSA-N 0 0 190.243 0.662 10 0 ACAERN O=c1ccncn1C[C@H](O)C1CC1 68910428 572449823 /nfs/dbraw/zinc/44/98/23/572449823.db2.gz LCJDEVBZOITBOY-QMMMGPOBSA-N 0 0 180.207 0.014 10 0 ACAERN NOCCNC(=O)c1ccccc1F 32009615 572449894 /nfs/dbraw/zinc/44/98/94/572449894.db2.gz XTUCNHYTSIATHK-UHFFFAOYSA-N 0 0 198.197 0.446 10 0 ACAERN Cc1nccn1C[C@@H](O)C1CC1 68909762 572449905 /nfs/dbraw/zinc/44/99/05/572449905.db2.gz DKHVQNKGTZJOSS-SECBINFHSA-N 0 0 166.224 0.962 10 0 ACAERN Cc1nc(CN2CC[C@H](O)C2)ns1 74214795 572449951 /nfs/dbraw/zinc/44/99/51/572449951.db2.gz YGPGOSVCFUUSOP-ZETCQYMHSA-N 0 0 199.279 0.413 10 0 ACAERN CCOC(=O)c1cc(CC(C)=O)on1 117183881 572450005 /nfs/dbraw/zinc/45/00/05/572450005.db2.gz NHEIMCNANDXGHU-UHFFFAOYSA-N 0 0 197.190 0.983 10 0 ACAERN CCCC[C@@H]1C(=O)N=C(N)N1CC 238246684 572451651 /nfs/dbraw/zinc/45/16/51/572451651.db2.gz XZCPLEXVPJTHMF-SSDOTTSWSA-N 0 0 183.255 0.722 10 0 ACAERN CC[C@H](C)[NH2+][C@](C)(CO)C(=O)[O-] 308027286 572450165 /nfs/dbraw/zinc/45/01/65/572450165.db2.gz XUSZNDIMJJBQCM-POYBYMJQSA-N 0 0 175.228 0.210 10 0 ACAERN O=C(CN1C(=O)CCCC1=O)C1CC1 68899593 572450370 /nfs/dbraw/zinc/45/03/70/572450370.db2.gz AAYWIOHCHISNGH-UHFFFAOYSA-N 0 0 195.218 0.505 10 0 ACAERN [NH3+]Cc1cc(=O)n(-c2cccs2)[n-]1 74244549 572451121 /nfs/dbraw/zinc/45/11/21/572451121.db2.gz RVQYROASKGEKHG-UHFFFAOYSA-N 0 0 195.247 0.800 10 0 ACAERN N[C@@H]1C(=O)N[C@H]1c1ccccc1Cl 74240747 572450444 /nfs/dbraw/zinc/45/04/44/572450444.db2.gz GGBIOQMFIBBYMB-YUMQZZPRSA-N 0 0 196.637 0.838 10 0 ACAERN Cc1cc([C@H]2CN(C)CCN2N)no1 74241752 572450498 /nfs/dbraw/zinc/45/04/98/572450498.db2.gz LKLBNDBDSYINMG-SECBINFHSA-N 0 0 196.254 0.145 10 0 ACAERN NC(=S)c1ncn(CCC2CC2)n1 83940216 572450536 /nfs/dbraw/zinc/45/05/36/572450536.db2.gz IBBHDMHXPSXJBV-UHFFFAOYSA-N 0 0 196.279 0.712 10 0 ACAERN CCCC(=O)[C@H](O)C(OC)OC 238243652 572450575 /nfs/dbraw/zinc/45/05/75/572450575.db2.gz CXAIIOFAGXYQRB-ZETCQYMHSA-N 0 0 176.212 0.335 10 0 ACAERN CCCOC[C@](C)(O)C(C)=O 238243777 572450599 /nfs/dbraw/zinc/45/05/99/572450599.db2.gz WAJCOTVVUMVQAQ-QMMMGPOBSA-N 0 0 160.213 0.753 10 0 ACAERN O[C@H](Cn1ccnc1)C1CC1 68909753 572450661 /nfs/dbraw/zinc/45/06/61/572450661.db2.gz VSUHRCMFMKOAEK-MRVPVSSYSA-N 0 0 152.197 0.654 10 0 ACAERN N[C@H](Cc1ncns1)C(F)(F)F 74240673 572450662 /nfs/dbraw/zinc/45/06/62/572450662.db2.gz CFQZJGGQUXBGCY-GSVOUGTGSA-N 0 0 197.185 0.970 10 0 ACAERN Cc1cc2c(s1)CN(C)[C@@H](N)C2=O 74241411 572450761 /nfs/dbraw/zinc/45/07/61/572450761.db2.gz YUTUPMOFASDMNG-SECBINFHSA-N 0 0 196.275 0.969 10 0 ACAERN CCCOC[C@]1(C)NC(=O)NC1=O 238243824 572450850 /nfs/dbraw/zinc/45/08/50/572450850.db2.gz ZHQGXTMSFIKRMC-QMMMGPOBSA-N 0 0 186.211 0.011 10 0 ACAERN Cc1cc2c(s1)C(=O)[C@H](N)N(C)C2 74241420 572450963 /nfs/dbraw/zinc/45/09/63/572450963.db2.gz ZWUQPQCKHUXLHC-SECBINFHSA-N 0 0 196.275 0.969 10 0 ACAERN CCNC(=O)OCN1CCCC1=O 238244842 572451019 /nfs/dbraw/zinc/45/10/19/572451019.db2.gz XYLNPUAGRMLARF-UHFFFAOYSA-N 0 0 186.211 0.312 10 0 ACAERN O[C@@H](CCC1CC1)[C@@H]1COCCO1 83936836 572451076 /nfs/dbraw/zinc/45/10/76/572451076.db2.gz PGSHNNXZGLUBJP-UWVGGRQHSA-N 0 0 186.251 0.953 10 0 ACAERN NC(=O)[C@H](C(N)=S)c1ccccc1 61615881 572452580 /nfs/dbraw/zinc/45/25/80/572452580.db2.gz KDOHWUUDSRQHII-SSDOTTSWSA-N 0 0 194.259 0.542 10 0 ACAERN N[C@@H]1C(=O)N[C@H]1c1cccc(Cl)c1 74240752 572451168 /nfs/dbraw/zinc/45/11/68/572451168.db2.gz KIAKRZPYBQTKNZ-YUMQZZPRSA-N 0 0 196.637 0.838 10 0 ACAERN C[C@@H]1C[NH2+]C[C@@H](C)N1CCC(=O)[O-] 68939050 572451183 /nfs/dbraw/zinc/45/11/83/572451183.db2.gz NBNUSRAAMNLDNU-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1c2c([n-][nH]c2=O)[C@H](C[NH3+])C[N@H+]1C 74241726 572451283 /nfs/dbraw/zinc/45/12/83/572451283.db2.gz UFNRMAVQBJHQJH-NTSWFWBYSA-N 0 0 196.254 0.164 10 0 ACAERN C[C@H]1C[NH2+]C[C@@H](C)N1CCC(=O)[O-] 68939047 572451328 /nfs/dbraw/zinc/45/13/28/572451328.db2.gz NBNUSRAAMNLDNU-OCAPTIKFSA-N 0 0 186.255 0.143 10 0 ACAERN O[C@H](CCC1CC1)[C@H]1COCCO1 83936847 572451358 /nfs/dbraw/zinc/45/13/58/572451358.db2.gz PGSHNNXZGLUBJP-NXEZZACHSA-N 0 0 186.251 0.953 10 0 ACAERN COCCCNC(=S)NCCF 308031021 572451235 /nfs/dbraw/zinc/45/12/35/572451235.db2.gz ZSEMMRKFBGPUJK-UHFFFAOYSA-N 0 0 194.275 0.457 10 0 ACAERN CCSCCN1CC(=O)CC1=O 308027603 572451244 /nfs/dbraw/zinc/45/12/44/572451244.db2.gz HRUFLKXBRYALNJ-UHFFFAOYSA-N 0 0 187.264 0.541 10 0 ACAERN Cc1cc(-c2nnc(N)o2)on1 44586002 572451447 /nfs/dbraw/zinc/45/14/47/572451447.db2.gz ZXKSOLQDGBVWON-UHFFFAOYSA-N 0 0 166.140 0.615 10 0 ACAERN C[C@@H](c1cn[nH]n1)N1CCC(O)CC1 74241623 572451470 /nfs/dbraw/zinc/45/14/70/572451470.db2.gz DWSYMKFIWIAXPY-ZETCQYMHSA-N 0 0 196.254 0.322 10 0 ACAERN CCCCCC(=O)N1CC(=O)NC1=O 238248363 572451476 /nfs/dbraw/zinc/45/14/76/572451476.db2.gz ODJDGNHALUHWKA-UHFFFAOYSA-N 0 0 198.222 0.645 10 0 ACAERN CN[C@H]1CN(C)c2sccc2C1=O 74241429 572452630 /nfs/dbraw/zinc/45/26/30/572452630.db2.gz SONGSSNWKQDAEQ-ZETCQYMHSA-N 0 0 196.275 0.969 10 0 ACAERN CON[C@@H](C)C[C@@H]1CCC(=O)N1 308032494 572451502 /nfs/dbraw/zinc/45/15/02/572451502.db2.gz JIULIEADWGBPHG-BQBZGAKWSA-N 0 0 172.228 0.195 10 0 ACAERN CCCC(C(N)=O)(C(N)=O)C(C)C 238247673 572451758 /nfs/dbraw/zinc/45/17/58/572451758.db2.gz DDUGSBKRRKPXEH-UHFFFAOYSA-N 0 0 186.255 0.400 10 0 ACAERN CCCNC(=S)N(N)CCC 238247112 572451776 /nfs/dbraw/zinc/45/17/76/572451776.db2.gz UOEDBXMTLAVGFY-UHFFFAOYSA-N 0 0 175.301 0.857 10 0 ACAERN CC1(C)C[C@H](CC(N)=O)[C@H]1CC(N)=O 238247330 572451856 /nfs/dbraw/zinc/45/18/56/572451856.db2.gz CFKBFXCEVQFPEY-NKWVEPMBSA-N 0 0 198.266 0.400 10 0 ACAERN CSC[C@]([NH3+])(C(=O)[O-])C1CC1 68942913 572451899 /nfs/dbraw/zinc/45/18/99/572451899.db2.gz UCBJLSDBNVXGCN-SSDOTTSWSA-N 0 0 175.253 0.542 10 0 ACAERN C[C@H](O)CCn1ccc(=O)cc1 61628494 572451917 /nfs/dbraw/zinc/45/19/17/572451917.db2.gz DNSPPHOEBQUENN-QMMMGPOBSA-N 0 0 167.208 0.619 10 0 ACAERN CCOC(=O)C1C(=O)N[C@@H](CC)C1=O 238247252 572451963 /nfs/dbraw/zinc/45/19/63/572451963.db2.gz CADRDUNRDMHKJH-YFKPBYRVSA-N 0 0 199.206 0.270 10 0 ACAERN N[C@H]1C(=O)N[C@@H]1c1cccc(Cl)c1 74240753 572451984 /nfs/dbraw/zinc/45/19/84/572451984.db2.gz KIAKRZPYBQTKNZ-HTQZYQBOSA-N 0 0 196.637 0.838 10 0 ACAERN CCNC(=O)O[C@@H](C)C(=O)OCC 238245196 572452099 /nfs/dbraw/zinc/45/20/99/572452099.db2.gz PXICTXUPXMGEGB-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN O[C@@H](CCC1CC1)[C@H]1COCCO1 83936843 572452127 /nfs/dbraw/zinc/45/21/27/572452127.db2.gz PGSHNNXZGLUBJP-VHSXEESVSA-N 0 0 186.251 0.953 10 0 ACAERN CCC[C@H](C(N)=O)S(=O)(=O)CC 238244906 572452231 /nfs/dbraw/zinc/45/22/31/572452231.db2.gz XGHWEPLAYMWMQB-ZCFIWIBFSA-N 0 0 193.268 0.075 10 0 ACAERN CCCCSC[C@@H](O)CNN 238247080 572452236 /nfs/dbraw/zinc/45/22/36/572452236.db2.gz BYDIJKAVMJIQRZ-ZETCQYMHSA-N 0 0 178.301 0.344 10 0 ACAERN CSC[C@@]([NH3+])(C(=O)[O-])C1CC1 68942915 572452370 /nfs/dbraw/zinc/45/23/70/572452370.db2.gz UCBJLSDBNVXGCN-ZETCQYMHSA-N 0 0 175.253 0.542 10 0 ACAERN Cc1cc(-c2nc(CN)no2)on1 44587862 572452447 /nfs/dbraw/zinc/45/24/47/572452447.db2.gz AWNULRBMTQBBFY-UHFFFAOYSA-N 0 0 180.167 0.492 10 0 ACAERN [NH3+][C@@H](CSCCCCF)C(=O)[O-] 308032342 572452483 /nfs/dbraw/zinc/45/24/83/572452483.db2.gz JGBSPDPRUMSCCX-LURJTMIESA-N 0 0 195.259 0.881 10 0 ACAERN CCCO[C@@H](C)OC(=O)[C@H](C)O 238245266 572452486 /nfs/dbraw/zinc/45/24/86/572452486.db2.gz CNIGHCWHGQIBMR-NKWVEPMBSA-N 0 0 176.212 0.683 10 0 ACAERN C[C@H]1c2c([n-][nH]c2=O)[C@@H](C[NH3+])C[N@H+]1C 74241729 572452515 /nfs/dbraw/zinc/45/25/15/572452515.db2.gz UFNRMAVQBJHQJH-WDSKDSINSA-N 0 0 196.254 0.164 10 0 ACAERN Cc1cc(=O)c(N)c(C)n1C 33464373 572452547 /nfs/dbraw/zinc/45/25/47/572452547.db2.gz CUIUHXRXWZONBE-UHFFFAOYSA-N 0 0 152.197 0.584 10 0 ACAERN CSC1(CN2CNCC2=O)CC1 235059365 572452573 /nfs/dbraw/zinc/45/25/73/572452573.db2.gz AKGGMWGPFPPXMK-UHFFFAOYSA-N 0 0 186.280 0.271 10 0 ACAERN Cc1ncc([C@@H]2CN(C)CCN2N)o1 74241748 572454460 /nfs/dbraw/zinc/45/44/60/572454460.db2.gz DGFZEVJAGGSZLZ-QMMMGPOBSA-N 0 0 196.254 0.145 10 0 ACAERN N[C@@H]1C(=O)N[C@@H]1c1ccccc1Cl 74240745 572452643 /nfs/dbraw/zinc/45/26/43/572452643.db2.gz GGBIOQMFIBBYMB-JGVFFNPUSA-N 0 0 196.637 0.838 10 0 ACAERN Cc1cc(C2N=NC(=S)N2N)on1 44586595 572452767 /nfs/dbraw/zinc/45/27/67/572452767.db2.gz JHJZOWHKBYHFKK-UHFFFAOYSA-N 0 0 197.223 0.244 10 0 ACAERN [NH3+]C[C@@H](O)c1c(O)cccc1C(=O)[O-] 74240615 572452771 /nfs/dbraw/zinc/45/27/71/572452771.db2.gz JZDNXCCVZRYASJ-SSDOTTSWSA-N 0 0 197.190 0.083 10 0 ACAERN C[C@@H]1c2c([n-][nH]c2=O)[C@@H](C[NH3+])C[N@H+]1C 74241728 572454519 /nfs/dbraw/zinc/45/45/19/572454519.db2.gz UFNRMAVQBJHQJH-RITPCOANSA-N 0 0 196.254 0.164 10 0 ACAERN CCOC(=O)C1C(=O)N[C@H](CC)C1=O 238247211 572452798 /nfs/dbraw/zinc/45/27/98/572452798.db2.gz CADRDUNRDMHKJH-RXMQYKEDSA-N 0 0 199.206 0.270 10 0 ACAERN CC[C@H](O)Cn1ccc(=O)cc1 61628165 572452831 /nfs/dbraw/zinc/45/28/31/572452831.db2.gz VMRTYIKBZPWINZ-QMMMGPOBSA-N 0 0 167.208 0.619 10 0 ACAERN Cc1cc(-c2nc(N)n[nH]2)on1 44585997 572452866 /nfs/dbraw/zinc/45/28/66/572452866.db2.gz FRAIPSGOXJLZFU-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN CCCO[C@@H](C)OC(=O)[C@@H](C)O 238245251 572452903 /nfs/dbraw/zinc/45/29/03/572452903.db2.gz CNIGHCWHGQIBMR-RNFRBKRXSA-N 0 0 176.212 0.683 10 0 ACAERN COCCn1c(C)cc(=O)c(N)c1C 33464378 572452918 /nfs/dbraw/zinc/45/29/18/572452918.db2.gz VUQZNPGTQQYEJY-UHFFFAOYSA-N 0 0 196.250 0.694 10 0 ACAERN CC[C@@H](O)Cn1ccc(=O)cc1 61628166 572452970 /nfs/dbraw/zinc/45/29/70/572452970.db2.gz VMRTYIKBZPWINZ-MRVPVSSYSA-N 0 0 167.208 0.619 10 0 ACAERN N[C@H]1C(=O)N[C@@H]1c1ccccc1Cl 74240748 572453007 /nfs/dbraw/zinc/45/30/07/572453007.db2.gz GGBIOQMFIBBYMB-HTQZYQBOSA-N 0 0 196.637 0.838 10 0 ACAERN C[C@@H](O)Cn1ccc(=O)cc1 61628162 572453012 /nfs/dbraw/zinc/45/30/12/572453012.db2.gz XYZHWFBZFBEXNM-SSDOTTSWSA-N 0 0 153.181 0.229 10 0 ACAERN Cc1nc(-c2ccon2)n[nH]1 44586735 572453166 /nfs/dbraw/zinc/45/31/66/572453166.db2.gz FCAXLTWMQLAKPP-UHFFFAOYSA-N 0 0 150.141 0.768 10 0 ACAERN CCCC(=O)OC[C@H]1C[C@@H]1CO 90416089 572454275 /nfs/dbraw/zinc/45/42/75/572454275.db2.gz DAVYTEHNXITLJQ-HTQZYQBOSA-N 0 0 172.224 0.958 10 0 ACAERN Cc1cc([C@@H]2CN(C)CCN2N)no1 74241751 572453198 /nfs/dbraw/zinc/45/31/98/572453198.db2.gz LKLBNDBDSYINMG-VIFPVBQESA-N 0 0 196.254 0.145 10 0 ACAERN CCCO[C@@H](C)C(=O)C(=O)OC 238245035 572453303 /nfs/dbraw/zinc/45/33/03/572453303.db2.gz KIOXWDKDRUYQBP-LURJTMIESA-N 0 0 174.196 0.544 10 0 ACAERN NC(=O)[C@@H](C(N)=S)c1ccccc1 61615880 572454392 /nfs/dbraw/zinc/45/43/92/572454392.db2.gz KDOHWUUDSRQHII-ZETCQYMHSA-N 0 0 194.259 0.542 10 0 ACAERN Cc1cc2c(s1)C(=O)[C@@H](N)N(C)C2 74241422 572453347 /nfs/dbraw/zinc/45/33/47/572453347.db2.gz ZWUQPQCKHUXLHC-VIFPVBQESA-N 0 0 196.275 0.969 10 0 ACAERN COCC1(CCO)OCCCO1 114440954 572453443 /nfs/dbraw/zinc/45/34/43/572453443.db2.gz ODQQNSUXMXRLRD-UHFFFAOYSA-N 0 0 176.212 0.148 10 0 ACAERN CCCCCC(=O)C(=O)NC 238247507 572453493 /nfs/dbraw/zinc/45/34/93/572453493.db2.gz JUWQAALNXFUEHN-UHFFFAOYSA-N 0 0 157.213 0.882 10 0 ACAERN S=C1N=NC(c2ccon2)N1 44586802 572453531 /nfs/dbraw/zinc/45/35/31/572453531.db2.gz OUGFLZSAKPSGEJ-UHFFFAOYSA-N 0 0 168.181 0.748 10 0 ACAERN [NH3+][C@H](CSCCCCF)C(=O)[O-] 308032351 572453555 /nfs/dbraw/zinc/45/35/55/572453555.db2.gz JGBSPDPRUMSCCX-ZCFIWIBFSA-N 0 0 195.259 0.881 10 0 ACAERN C[C@H]1C[NH2+]C[C@H](C)N1CCC(=O)[O-] 68939048 572453559 /nfs/dbraw/zinc/45/35/59/572453559.db2.gz NBNUSRAAMNLDNU-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN CC[NH+](CC)CCc1c(N)o[n-]c1=O 238247876 572453604 /nfs/dbraw/zinc/45/36/04/572453604.db2.gz AOLKGPZCROBHAK-UHFFFAOYSA-N 0 0 199.254 0.847 10 0 ACAERN Cc1ncc([C@H]2CN(C)CCN2N)o1 74241749 572453617 /nfs/dbraw/zinc/45/36/17/572453617.db2.gz DGFZEVJAGGSZLZ-MRVPVSSYSA-N 0 0 196.254 0.145 10 0 ACAERN C[S@](N)(=O)=N[C@H]1C[C@@H]2C[C@@H]2C1 404557202 572453695 /nfs/dbraw/zinc/45/36/95/572453695.db2.gz RRCSYAVCFZNECG-KNAPAATOSA-N 0 0 174.269 0.756 10 0 ACAERN CCCO[C@@H](C)[C@@H](O)C(C)=O 238245513 572453701 /nfs/dbraw/zinc/45/37/01/572453701.db2.gz LXPVKUIHHSXUJV-YUMQZZPRSA-N 0 0 160.213 0.751 10 0 ACAERN O[C@H](CCC1CC1)[C@@H]1COCCO1 83936839 572453741 /nfs/dbraw/zinc/45/37/41/572453741.db2.gz PGSHNNXZGLUBJP-ZJUUUORDSA-N 0 0 186.251 0.953 10 0 ACAERN [NH3+]C[C@H](O)c1c(O)cccc1C(=O)[O-] 74240617 572453771 /nfs/dbraw/zinc/45/37/71/572453771.db2.gz JZDNXCCVZRYASJ-ZETCQYMHSA-N 0 0 197.190 0.083 10 0 ACAERN CCOC(=O)[C@@H](CO)CCCCO 238248036 572453780 /nfs/dbraw/zinc/45/37/80/572453780.db2.gz CGRGTXKSTFVUNS-MRVPVSSYSA-N 0 0 190.239 0.321 10 0 ACAERN C[C@H](O)Cn1ccc(=O)cc1 61628161 572453785 /nfs/dbraw/zinc/45/37/85/572453785.db2.gz XYZHWFBZFBEXNM-ZETCQYMHSA-N 0 0 153.181 0.229 10 0 ACAERN C[C@@H](O)CCn1ccc(=O)cc1 61628495 572454564 /nfs/dbraw/zinc/45/45/64/572454564.db2.gz DNSPPHOEBQUENN-MRVPVSSYSA-N 0 0 167.208 0.619 10 0 ACAERN Nc1ccc(CNCCF)nc1 308030955 572453825 /nfs/dbraw/zinc/45/38/25/572453825.db2.gz ZPNRVKOLKXFUHH-UHFFFAOYSA-N 0 0 169.203 0.723 10 0 ACAERN N[C@H]1C(=O)N[C@H]1c1cccc(Cl)c1 74240755 572453835 /nfs/dbraw/zinc/45/38/35/572453835.db2.gz KIAKRZPYBQTKNZ-SFYZADRCSA-N 0 0 196.637 0.838 10 0 ACAERN N[C@@H](Cc1ncns1)C(F)(F)F 74240672 572453842 /nfs/dbraw/zinc/45/38/42/572453842.db2.gz CFQZJGGQUXBGCY-VKHMYHEASA-N 0 0 197.185 0.970 10 0 ACAERN CCOC(=O)C1=C(NCCO)CCC1 238246898 572453871 /nfs/dbraw/zinc/45/38/71/572453871.db2.gz XGBCSQJZQOUDTQ-UHFFFAOYSA-N 0 0 199.250 0.569 10 0 ACAERN CCCCSC[C@H](O)CNN 238247357 572453935 /nfs/dbraw/zinc/45/39/35/572453935.db2.gz BYDIJKAVMJIQRZ-SSDOTTSWSA-N 0 0 178.301 0.344 10 0 ACAERN N[C@@H]1C(=O)N[C@@H]1c1cccc(Cl)c1 74240750 572453961 /nfs/dbraw/zinc/45/39/61/572453961.db2.gz KIAKRZPYBQTKNZ-JGVFFNPUSA-N 0 0 196.637 0.838 10 0 ACAERN C[C@H](c1cn[nH]n1)N1CCC(O)CC1 74241625 572454047 /nfs/dbraw/zinc/45/40/47/572454047.db2.gz DWSYMKFIWIAXPY-SSDOTTSWSA-N 0 0 196.254 0.322 10 0 ACAERN CCNC(=O)O[C@@H](C)C(=O)OC 238245184 572454074 /nfs/dbraw/zinc/45/40/74/572454074.db2.gz PXXXBSOAWZTSOY-YFKPBYRVSA-N 0 0 175.184 0.294 10 0 ACAERN CC1(C)C[C@H](CC(N)=O)[C@@H]1CC(N)=O 238247312 572454292 /nfs/dbraw/zinc/45/42/92/572454292.db2.gz CFKBFXCEVQFPEY-BQBZGAKWSA-N 0 0 198.266 0.400 10 0 ACAERN Cc1cc2c(s1)CN(C)[C@H](N)C2=O 74241409 572454333 /nfs/dbraw/zinc/45/43/33/572454333.db2.gz YUTUPMOFASDMNG-VIFPVBQESA-N 0 0 196.275 0.969 10 0 ACAERN OCc1ccoc1CO 44615843 572454381 /nfs/dbraw/zinc/45/43/81/572454381.db2.gz SOGYZZRPOIMNHO-UHFFFAOYSA-N 0 0 128.127 0.264 10 0 in-vitro ACAERN CCCO[C@@H](C)C(C)(CO)CO 238245121 572454396 /nfs/dbraw/zinc/45/43/96/572454396.db2.gz UWDZRNIXGMTUGQ-QMMMGPOBSA-N 0 0 176.256 0.792 10 0 ACAERN CCOC(=O)C[C@@H]1CCCC(=O)NC1 238247584 572454403 /nfs/dbraw/zinc/45/44/03/572454403.db2.gz SZCLTQQJOAUMSV-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN CCCC[C@H]1C[C@@H](C(N)=O)OC1=O 238244902 572454541 /nfs/dbraw/zinc/45/45/41/572454541.db2.gz BBOSEYATIHNGQT-BQBZGAKWSA-N 0 0 185.223 0.594 10 0 ACAERN CN[C@@H]1CN(C)c2sccc2C1=O 74241427 572454545 /nfs/dbraw/zinc/45/45/45/572454545.db2.gz SONGSSNWKQDAEQ-SSDOTTSWSA-N 0 0 196.275 0.969 10 0 ACAERN C[S@@](N)(=O)=N[C@H]1C[C@@H]2C[C@@H]2C1 404557203 572454594 /nfs/dbraw/zinc/45/45/94/572454594.db2.gz RRCSYAVCFZNECG-UWVKOVSDSA-N 0 0 174.269 0.756 10 0 ACAERN CCCCC(=O)N[C@H]1C[C@@H]1CO 308032444 572454642 /nfs/dbraw/zinc/45/46/42/572454642.db2.gz JHFZFOCMTIAFJD-SFYZADRCSA-N 0 0 171.240 0.674 10 0 ACAERN Nc1n[nH]cc1C(=O)NCCC1CC1 83912093 572454643 /nfs/dbraw/zinc/45/46/43/572454643.db2.gz KLBXYGIMOHBNLX-UHFFFAOYSA-N 0 0 194.238 0.522 10 0 ACAERN CCCCC(=O)N[C@H]1C[C@H]1CO 308032447 572454910 /nfs/dbraw/zinc/45/49/10/572454910.db2.gz JHFZFOCMTIAFJD-YUMQZZPRSA-N 0 0 171.240 0.674 10 0 ACAERN Cc1coc(C2([C@H]([NH3+])C(=O)[O-])CC2)n1 74242539 572455194 /nfs/dbraw/zinc/45/51/94/572455194.db2.gz YYLPILUKGXQGDW-ZCFIWIBFSA-N 0 0 196.206 0.427 10 0 ACAERN NCc1noc(Cc2cscn2)n1 74242220 572455269 /nfs/dbraw/zinc/45/52/69/572455269.db2.gz GXIDZHNIJBMZGL-UHFFFAOYSA-N 0 0 196.235 0.576 10 0 ACAERN CC[NH+](CC)CCn1c(C)c[nH]c1=O 238248447 572455271 /nfs/dbraw/zinc/45/52/71/572455271.db2.gz BOHLQGZVNYJKEX-UHFFFAOYSA-N 0 0 197.282 0.827 10 0 ACAERN Cc1cnc(C2([C@H]([NH3+])C(=O)[O-])CC2)o1 74242534 572455311 /nfs/dbraw/zinc/45/53/11/572455311.db2.gz RZSSDWMXKQJSDG-ZCFIWIBFSA-N 0 0 196.206 0.427 10 0 ACAERN Cc1n[nH]nc1-c1cn(N)c(=S)[nH]1 74242173 572455364 /nfs/dbraw/zinc/45/53/64/572455364.db2.gz NWKHPOSHUWRMGS-UHFFFAOYSA-N 0 0 196.239 0.353 10 0 ACAERN Cc1[nH]cc(C[C@@H](C[NH3+])C(=O)[O-])c1C 74241938 572455390 /nfs/dbraw/zinc/45/53/90/572455390.db2.gz OEXBQGZQCHVCSW-QMMMGPOBSA-N 0 0 196.250 0.834 10 0 ACAERN NS(=O)(=O)c1coc2ccncc12 687824124 572455463 /nfs/dbraw/zinc/45/54/63/572455463.db2.gz ILKWWOQKTQKGIR-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN CCN(CC1CC1)C(N)=S 68946665 572455549 /nfs/dbraw/zinc/45/55/49/572455549.db2.gz ZTSNLFPTWGBVBN-UHFFFAOYSA-N 0 0 158.270 0.962 10 0 ACAERN C[NH2+][C@@H]1C(=O)C2=C([O-])CN=C2O[C@@H]1C 74242492 572455551 /nfs/dbraw/zinc/45/55/51/572455551.db2.gz NZNYMUZCKHDUNV-FBCQKBJTSA-N 0 0 196.206 0.272 10 0 ACAERN CCOC(=O)C1=NO[C@H]([C@H](C)O)C1 238249924 572455552 /nfs/dbraw/zinc/45/55/52/572455552.db2.gz IVQDPGDXCBZKAZ-FSPLSTOPSA-N 0 0 187.195 0.075 10 0 ACAERN CCOC(=O)C1=NO[C@H]([C@@H](C)O)C1 238249904 572455600 /nfs/dbraw/zinc/45/56/00/572455600.db2.gz IVQDPGDXCBZKAZ-VDTYLAMSSA-N 0 0 187.195 0.075 10 0 ACAERN C[NH2+][C@H]1C(=O)C2=C([O-])CN=C2O[C@H]1C 74242497 572455615 /nfs/dbraw/zinc/45/56/15/572455615.db2.gz NZNYMUZCKHDUNV-MHTLYPKNSA-N 0 0 196.206 0.272 10 0 ACAERN CC[NH+](CC)C[C@@H](O)CCC(=O)[O-] 238249903 572455653 /nfs/dbraw/zinc/45/56/53/572455653.db2.gz FOVBSDUXVVTNDD-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN CCOC(=O)C[C@@](C)(CC)C(N)=O 238249877 572455659 /nfs/dbraw/zinc/45/56/59/572455659.db2.gz ALRMEQLKYONMCH-SECBINFHSA-N 0 0 187.239 0.841 10 0 ACAERN CCOC(=O)C1=NO[C@H](CO)CC1 238249871 572455727 /nfs/dbraw/zinc/45/57/27/572455727.db2.gz AUEGUMDXLOOEON-LURJTMIESA-N 0 0 187.195 0.077 10 0 ACAERN CCCO[C@@](C)(C[NH3+])C(=O)[O-] 238249925 572455737 /nfs/dbraw/zinc/45/57/37/572455737.db2.gz TYPDJPDOYMBLEC-ZETCQYMHSA-N 0 0 161.201 0.215 10 0 ACAERN OCC1CCN(Cc2ncco2)CC1 74241807 572455838 /nfs/dbraw/zinc/45/58/38/572455838.db2.gz HDRZLDSHAVSCMK-UHFFFAOYSA-N 0 0 196.250 0.879 10 0 ACAERN O[C@H](c1cnccn1)C1CCOCC1 68956772 572456034 /nfs/dbraw/zinc/45/60/34/572456034.db2.gz UTJXOFWNLPKSLP-JTQLQIEISA-N 0 0 194.234 0.937 10 0 ACAERN C[NH2+][C@@H]1C(=O)C2=C([O-])CN=C2O[C@H]1C 74242494 572456183 /nfs/dbraw/zinc/45/61/83/572456183.db2.gz NZNYMUZCKHDUNV-FFWSUHOLSA-N 0 0 196.206 0.272 10 0 ACAERN CC1(C)CC(=O)N(C[C@H]2CO2)C(=O)C1 61828219 572456193 /nfs/dbraw/zinc/45/61/93/572456193.db2.gz QWGZADOCMRUGLC-ZETCQYMHSA-N 0 0 197.234 0.560 10 0 ACAERN Cc1cc(C[C@H](C[NH3+])C(=O)[O-])cn1C 74241943 572456251 /nfs/dbraw/zinc/45/62/51/572456251.db2.gz RPVIDYWKYHSKFL-SECBINFHSA-N 0 0 196.250 0.536 10 0 ACAERN c1ncc2nnnn2c1NCC1CC1 44610219 572456286 /nfs/dbraw/zinc/45/62/86/572456286.db2.gz YMHQKPBKFRWZBB-UHFFFAOYSA-N 0 0 190.210 0.341 10 0 ACAERN O=C1C[C@@H]([S@](=O)c2ccccc2)N1 196782047 572456298 /nfs/dbraw/zinc/45/62/98/572456298.db2.gz USAVAAIBXFCTME-NOZJJQNGSA-N 0 0 195.243 0.640 10 0 ACAERN CCCNC(=O)/C=C/S(C)(=O)=O 308028218 572456332 /nfs/dbraw/zinc/45/63/32/572456332.db2.gz HXSIDIUHBJJFQG-GQCTYLIASA-N 0 0 191.252 0.071 10 0 ACAERN CCCCN(C(C)=O)C(N)=O 238251960 572456341 /nfs/dbraw/zinc/45/63/41/572456341.db2.gz AIOFZKDCTCJZIR-UHFFFAOYSA-N 0 0 158.201 0.714 10 0 ACAERN CC[C@@H](CO)NC(C)=CC(=O)OC 308028215 572456348 /nfs/dbraw/zinc/45/63/48/572456348.db2.gz ZCCOPYWTVZLCQS-TVSKSKRASA-N 0 0 187.239 0.424 10 0 ACAERN COC[C@](C)(O)C1CCOCC1 68956124 572456352 /nfs/dbraw/zinc/45/63/52/572456352.db2.gz LNNJZFMMAYZXEJ-VIFPVBQESA-N 0 0 174.240 0.810 10 0 ACAERN COC(=O)[C@H](N)CCC1CC1 83926803 572456380 /nfs/dbraw/zinc/45/63/80/572456380.db2.gz NBPAUAXMPPGSFX-SSDOTTSWSA-N 0 0 157.213 0.677 10 0 ACAERN Cc1ccn(C)c1C[C@@H](C[NH3+])C(=O)[O-] 74241945 572456400 /nfs/dbraw/zinc/45/64/00/572456400.db2.gz UFKZRYASXGFCCG-QMMMGPOBSA-N 0 0 196.250 0.536 10 0 ACAERN CCOc1ccccc1C[C@@H](O)CO 238255261 572456411 /nfs/dbraw/zinc/45/64/11/572456411.db2.gz USLNZOYRNKXCJS-SNVBAGLBSA-N 0 0 196.246 0.981 10 0 ACAERN Cc1cnc(C2([C@@H]([NH3+])C(=O)[O-])CC2)o1 74242536 572456459 /nfs/dbraw/zinc/45/64/59/572456459.db2.gz RZSSDWMXKQJSDG-LURJTMIESA-N 0 0 196.206 0.427 10 0 ACAERN Cc1ccn(C)c1C[C@H](C[NH3+])C(=O)[O-] 74241947 572456564 /nfs/dbraw/zinc/45/65/64/572456564.db2.gz UFKZRYASXGFCCG-MRVPVSSYSA-N 0 0 196.250 0.536 10 0 ACAERN Cc1coc(CN2CCC[C@H](O)C2)n1 74241810 572456517 /nfs/dbraw/zinc/45/65/17/572456517.db2.gz QLGAXPWGOVCATF-VIFPVBQESA-N 0 0 196.250 0.940 10 0 ACAERN O=C1C[C@H]([S@@](=O)c2ccccc2)N1 196782086 572456568 /nfs/dbraw/zinc/45/65/68/572456568.db2.gz USAVAAIBXFCTME-ZANVPECISA-N 0 0 195.243 0.640 10 0 ACAERN Cc1[nH]c(=O)sc1-c1cn(N)cn1 74242232 572456545 /nfs/dbraw/zinc/45/65/45/572456545.db2.gz KVSQUVPVHDAYEH-UHFFFAOYSA-N 0 0 196.235 0.322 10 0 ACAERN CSC(=O)NC(=O)NC(C)=O 196792207 572456609 /nfs/dbraw/zinc/45/66/09/572456609.db2.gz FXYYPEMHCSXNKK-UHFFFAOYSA-N 0 0 176.197 0.315 10 0 ACAERN O=C1C[C@H](CO)CN1CCC1CC1 83912857 572456611 /nfs/dbraw/zinc/45/66/11/572456611.db2.gz DRTATZWZBBRTFA-VIFPVBQESA-N 0 0 183.251 0.627 10 0 ACAERN c1ncn(C2CCOCC2)n1 68958780 572456614 /nfs/dbraw/zinc/45/66/14/572456614.db2.gz WEUJVCOGRLPFKX-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN CSCCNC(=O)CC(N)=S 69014790 572464461 /nfs/dbraw/zinc/46/44/61/572464461.db2.gz HMWXDFFCOCZKGN-UHFFFAOYSA-N 0 0 192.309 0.142 10 0 ACAERN C=C=CCCC[C@@H]([NH3+])C(=O)[O-] 214831243 572464489 /nfs/dbraw/zinc/46/44/89/572464489.db2.gz GGRKWGOOEABSQY-SSDOTTSWSA-N 0 0 155.197 0.910 10 0 ACAERN O[C@@H]1CN=C(c2cccnc2)C1 196795141 572456680 /nfs/dbraw/zinc/45/66/80/572456680.db2.gz JBEOWPWXLUQACK-QMMMGPOBSA-N 0 0 162.192 0.635 10 0 ACAERN Cc1ncc(-c2noc(CN)n2)s1 74242217 572456686 /nfs/dbraw/zinc/45/66/86/572456686.db2.gz UBSKXAWTNRUADC-UHFFFAOYSA-N 0 0 196.235 0.960 10 0 ACAERN COC(=O)[C@@H](N)CCC1CC1 83926804 572456728 /nfs/dbraw/zinc/45/67/28/572456728.db2.gz NBPAUAXMPPGSFX-ZETCQYMHSA-N 0 0 157.213 0.677 10 0 ACAERN Cc1ncc(-c2cn(N)c(=O)[nH]2)s1 74242230 572456825 /nfs/dbraw/zinc/45/68/25/572456825.db2.gz MPOYSTRINOEKKR-UHFFFAOYSA-N 0 0 196.235 0.322 10 0 ACAERN CC[C@H](C)[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949643 572456880 /nfs/dbraw/zinc/45/68/80/572456880.db2.gz XRIJTMBYPFYDRC-FXQIFTODSA-N 0 0 171.240 0.953 10 0 ACAERN CCCN(OC)C(=O)CCCO 308027812 572456889 /nfs/dbraw/zinc/45/68/89/572456889.db2.gz XXSCTECBTJPHBB-UHFFFAOYSA-N 0 0 175.228 0.559 10 0 ACAERN C[NH2+][C@H]1C(=O)C2=C([O-])CN=C2O[C@@H]1C 74242495 572456904 /nfs/dbraw/zinc/45/69/04/572456904.db2.gz NZNYMUZCKHDUNV-CLZZGJSISA-N 0 0 196.206 0.272 10 0 ACAERN Cc1nc(CN(C)C(N)=O)cs1 44609695 572456957 /nfs/dbraw/zinc/45/69/57/572456957.db2.gz KTNMPFXVIBVJOR-UHFFFAOYSA-N 0 0 185.252 0.962 10 0 ACAERN CC[C@H](C)n1cnc(C(N)=S)n1 61843360 572457015 /nfs/dbraw/zinc/45/70/15/572457015.db2.gz JHFUMJBVBPYBMG-YFKPBYRVSA-N 0 0 184.268 0.883 10 0 ACAERN CCC1=C(C)C(=O)O[C@H]1O 196782944 572457088 /nfs/dbraw/zinc/45/70/88/572457088.db2.gz YFTQPCLMCUIJDH-SSDOTTSWSA-N 0 0 142.154 0.588 10 0 ACAERN CCCCN(C(N)=O)C(N)=O 238252018 572457103 /nfs/dbraw/zinc/45/71/03/572457103.db2.gz YUXQBDOBXVFJIE-UHFFFAOYSA-N 0 0 159.189 0.246 10 0 ACAERN CC(C)Cn1cnc(C(N)=S)n1 61843270 572457166 /nfs/dbraw/zinc/45/71/66/572457166.db2.gz KUBPNRRHUFSQDM-UHFFFAOYSA-N 0 0 184.268 0.568 10 0 ACAERN Cc1cnc(-c2nc(CN)ns2)o1 74242178 572457196 /nfs/dbraw/zinc/45/71/96/572457196.db2.gz VHITWAVRQVXEGF-UHFFFAOYSA-N 0 0 196.235 0.960 10 0 ACAERN O=C1CC[C@@H]2COCC[C@@]2(O)C1 196788619 572457215 /nfs/dbraw/zinc/45/72/15/572457215.db2.gz DJTFMBBBDKJQKW-VXNVDRBHSA-N 0 0 170.208 0.507 10 0 ACAERN C[C@H]1c2cnoc2[C@H](C(=O)[O-])C[N@H+]1C 74242685 572457217 /nfs/dbraw/zinc/45/72/17/572457217.db2.gz VBKMHXAQHBCCPA-CAHLUQPWSA-N 0 0 196.206 0.849 10 0 ACAERN C/C=C(/C)[C@@H](NC=O)C(=O)OCC 308028266 572457242 /nfs/dbraw/zinc/45/72/42/572457242.db2.gz ZKHLASJOWWJWBV-RBMBQVQZSA-N 0 0 185.223 0.630 10 0 ACAERN CCCCC(=O)OC[C@@H](O)CO 90425410 572457247 /nfs/dbraw/zinc/45/72/47/572457247.db2.gz WGCRBZNYMUSMEV-ZETCQYMHSA-N 0 0 176.212 0.073 10 0 ACAERN CCCCc1nc(C(=O)NC)no1 90429228 572457279 /nfs/dbraw/zinc/45/72/79/572457279.db2.gz BMJIHVDUXCSGTE-UHFFFAOYSA-N 0 0 183.211 0.772 10 0 ACAERN Cc1onc2c1C[NH2+]CC[C@@H]2C(=O)[O-] 74242598 572457294 /nfs/dbraw/zinc/45/72/94/572457294.db2.gz XWXPGDUVNXKJDN-LURJTMIESA-N 0 0 196.206 0.645 10 0 ACAERN CCOC(=O)C(=O)NCCC1CC1 83912152 572457326 /nfs/dbraw/zinc/45/73/26/572457326.db2.gz RGVNPDROVRBFDK-UHFFFAOYSA-N 0 0 185.223 0.466 10 0 ACAERN CCOC(=O)C=C(C)NC[C@@H](C)O 308028284 572457327 /nfs/dbraw/zinc/45/73/27/572457327.db2.gz ZOFSYPOHEHFUKA-GRKOMRHMSA-N 0 0 187.239 0.424 10 0 ACAERN Cc1csc2nnc(C(=O)CN)n12 74242193 572457329 /nfs/dbraw/zinc/45/73/29/572457329.db2.gz WNXIRWKFXZTYKV-UHFFFAOYSA-N 0 0 196.235 0.241 10 0 ACAERN O=C1CC[C@@H]2COCC[C@]2(O)C1 196788610 572457347 /nfs/dbraw/zinc/45/73/47/572457347.db2.gz DJTFMBBBDKJQKW-APPZFPTMSA-N 0 0 170.208 0.507 10 0 ACAERN C[C@@H]1c2cnoc2[C@@H](C(=O)[O-])C[N@H+]1C 74242687 572457357 /nfs/dbraw/zinc/45/73/57/572457357.db2.gz VBKMHXAQHBCCPA-VDTYLAMSSA-N 0 0 196.206 0.849 10 0 ACAERN C[C@@H]1CC[C@H](O)C(=O)C1 196782264 572457397 /nfs/dbraw/zinc/45/73/97/572457397.db2.gz QBUMGUJEMRJIBX-RITPCOANSA-N 0 0 128.171 0.736 10 0 ACAERN Cn1cc(-c2cn(N)c(=S)[nH]2)cn1 74244414 572460773 /nfs/dbraw/zinc/46/07/73/572460773.db2.gz VVTCMJLOCMJEBS-UHFFFAOYSA-N 0 0 195.251 0.660 10 0 ACAERN COC[C@@](C)(O)C1CCOCC1 68956120 572457435 /nfs/dbraw/zinc/45/74/35/572457435.db2.gz LNNJZFMMAYZXEJ-SECBINFHSA-N 0 0 174.240 0.810 10 0 ACAERN Cc1onc2c1C[NH2+]CC[C@H]2C(=O)[O-] 74242596 572457436 /nfs/dbraw/zinc/45/74/36/572457436.db2.gz XWXPGDUVNXKJDN-ZCFIWIBFSA-N 0 0 196.206 0.645 10 0 ACAERN CCCCN(C(N)=O)C(N)=S 238252033 572457470 /nfs/dbraw/zinc/45/74/70/572457470.db2.gz DKJNHFVPUSIULY-UHFFFAOYSA-N 0 0 175.257 0.411 10 0 ACAERN C[C@@H]1CC[C@@H](O)C(=O)C1 196782293 572457477 /nfs/dbraw/zinc/45/74/77/572457477.db2.gz QBUMGUJEMRJIBX-PHDIDXHHSA-N 0 0 128.171 0.736 10 0 ACAERN CCC[C@@H](O)C(=O)C(=O)OCC 238253454 572460775 /nfs/dbraw/zinc/46/07/75/572460775.db2.gz QKJDLZXONACCAT-ZCFIWIBFSA-N 0 0 174.196 0.280 10 0 ACAERN O=C1C[C@H]([S@](=O)c2ccccc2)N1 196782074 572457555 /nfs/dbraw/zinc/45/75/55/572457555.db2.gz USAVAAIBXFCTME-TVQRCGJNSA-N 0 0 195.243 0.640 10 0 ACAERN Cc1ccnc(-n2cnc(CN)n2)c1 61843202 572457569 /nfs/dbraw/zinc/45/75/69/572457569.db2.gz FEYGCKCZFIZTAA-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN CC[C@H](C)[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949647 572457579 /nfs/dbraw/zinc/45/75/79/572457579.db2.gz XRIJTMBYPFYDRC-RNJXMRFFSA-N 0 0 171.240 0.953 10 0 ACAERN O=C1C[C@@H](CO)CN1CCC1CC1 83912855 572457585 /nfs/dbraw/zinc/45/75/85/572457585.db2.gz DRTATZWZBBRTFA-SECBINFHSA-N 0 0 183.251 0.627 10 0 ACAERN Cc1cc(C[C@@H](C[NH3+])C(=O)[O-])cn1C 74241942 572457607 /nfs/dbraw/zinc/45/76/07/572457607.db2.gz RPVIDYWKYHSKFL-VIFPVBQESA-N 0 0 196.250 0.536 10 0 ACAERN CC1(C)CC(=O)N(CCCO)C(=O)C1 61824910 572457668 /nfs/dbraw/zinc/45/76/68/572457668.db2.gz XKJIGXHOCDUBCH-UHFFFAOYSA-N 0 0 199.250 0.544 10 0 ACAERN C[C@H]1CC[C@@H](O)C(=O)C1 196782307 572457675 /nfs/dbraw/zinc/45/76/75/572457675.db2.gz QBUMGUJEMRJIBX-NTSWFWBYSA-N 0 0 128.171 0.736 10 0 ACAERN Cc1cn2c(C(=O)CN)nnc2s1 74242191 572457678 /nfs/dbraw/zinc/45/76/78/572457678.db2.gz FCEAMCMMIQUZMP-UHFFFAOYSA-N 0 0 196.235 0.241 10 0 ACAERN C[C@H]1CC[C@H](O)C(=O)C1 196782278 572457687 /nfs/dbraw/zinc/45/76/87/572457687.db2.gz QBUMGUJEMRJIBX-WDSKDSINSA-N 0 0 128.171 0.736 10 0 ACAERN OC1(C2CCOCC2)CCOCC1 68956169 572457703 /nfs/dbraw/zinc/45/77/03/572457703.db2.gz UKDHZNUSCNKGPV-UHFFFAOYSA-N 0 0 186.251 0.955 10 0 ACAERN O[C@]1(C2CCOCC2)CCOC1 68956180 572457708 /nfs/dbraw/zinc/45/77/08/572457708.db2.gz KMHSYIZFXKWQFM-SECBINFHSA-N 0 0 172.224 0.564 10 0 ACAERN C[C@H]1c2cnoc2[C@@H](C(=O)[O-])C[N@H+]1C 74242689 572457777 /nfs/dbraw/zinc/45/77/77/572457777.db2.gz VBKMHXAQHBCCPA-FSPLSTOPSA-N 0 0 196.206 0.849 10 0 ACAERN CC[C@@H](C)n1cnc(C(N)=S)n1 61843359 572457731 /nfs/dbraw/zinc/45/77/31/572457731.db2.gz JHFUMJBVBPYBMG-RXMQYKEDSA-N 0 0 184.268 0.883 10 0 ACAERN CC1(C)CC(=O)N(CCO)C(=O)C1 61824911 572457734 /nfs/dbraw/zinc/45/77/34/572457734.db2.gz BUBHKVOYSGLMFW-UHFFFAOYSA-N 0 0 185.223 0.154 10 0 ACAERN CCC1=C(C)C(=O)O[C@@H]1O 196782934 572457814 /nfs/dbraw/zinc/45/78/14/572457814.db2.gz YFTQPCLMCUIJDH-ZETCQYMHSA-N 0 0 142.154 0.588 10 0 ACAERN CC[C@H](C)Nc1cncc2nnnn12 44610216 572457817 /nfs/dbraw/zinc/45/78/17/572457817.db2.gz LNQHQKHDWRRCRH-LURJTMIESA-N 0 0 192.226 0.730 10 0 ACAERN CCOC[C@@H](O)CSC 68952112 572457830 /nfs/dbraw/zinc/45/78/30/572457830.db2.gz BFACANFBYBKHBM-ZCFIWIBFSA-N 0 0 150.243 0.747 10 0 ACAERN C=CC(=O)N[C@@H](C(=O)OCC)C(C)C 238255584 572457872 /nfs/dbraw/zinc/45/78/72/572457872.db2.gz HSELISXDTNHCNG-SECBINFHSA-N 0 0 199.250 0.876 10 0 ACAERN COc1ccc2c(c1)[C@@H](O)N(C)C2=O 196782651 572457879 /nfs/dbraw/zinc/45/78/79/572457879.db2.gz PUJYSXPFJGXAIW-SNVBAGLBSA-N 0 0 193.202 0.772 10 0 ACAERN Cc1coc(C2([C@@H]([NH3+])C(=O)[O-])CC2)n1 74242540 572457933 /nfs/dbraw/zinc/45/79/33/572457933.db2.gz YYLPILUKGXQGDW-LURJTMIESA-N 0 0 196.206 0.427 10 0 ACAERN CCOC[C@H](O)CSC 68952109 572457951 /nfs/dbraw/zinc/45/79/51/572457951.db2.gz BFACANFBYBKHBM-LURJTMIESA-N 0 0 150.243 0.747 10 0 ACAERN COc1ccc2c(c1)[C@H](O)N(C)C2=O 196782667 572458018 /nfs/dbraw/zinc/45/80/18/572458018.db2.gz PUJYSXPFJGXAIW-JTQLQIEISA-N 0 0 193.202 0.772 10 0 ACAERN CCCNC(=O)/C=C\S(C)(=O)=O 308028224 572458042 /nfs/dbraw/zinc/45/80/42/572458042.db2.gz HXSIDIUHBJJFQG-XQRVVYSFSA-N 0 0 191.252 0.071 10 0 ACAERN C/C=C(/C)[C@H](NC=O)C(=O)OCC 308028265 572458061 /nfs/dbraw/zinc/45/80/61/572458061.db2.gz ZKHLASJOWWJWBV-NZGHECTNSA-N 0 0 185.223 0.630 10 0 ACAERN O[C@@]1(C2CCOCC2)CCOC1 68956178 572458066 /nfs/dbraw/zinc/45/80/66/572458066.db2.gz KMHSYIZFXKWQFM-VIFPVBQESA-N 0 0 172.224 0.564 10 0 ACAERN O[C@@H]1CCN=C1c1cccnc1 196795031 572458088 /nfs/dbraw/zinc/45/80/88/572458088.db2.gz RXWNIYYRYMXPRE-MRVPVSSYSA-N 0 0 162.192 0.635 10 0 ACAERN Cc1[nH]cc(C[C@H](C[NH3+])C(=O)[O-])c1C 74241940 572458163 /nfs/dbraw/zinc/45/81/63/572458163.db2.gz OEXBQGZQCHVCSW-MRVPVSSYSA-N 0 0 196.250 0.834 10 0 ACAERN CCOC(=O)C[C@H]1[C@H](C(N)=O)C1(C)C 238255372 572458220 /nfs/dbraw/zinc/45/82/20/572458220.db2.gz MBAXGWQGQYIBMZ-POYBYMJQSA-N 0 0 199.250 0.697 10 0 ACAERN CCCCN(C(N)=S)C(N)=S 238252055 572458271 /nfs/dbraw/zinc/45/82/71/572458271.db2.gz KYYLLCOVOZDPST-UHFFFAOYSA-N 0 0 191.325 0.576 10 0 ACAERN O[C@H]1CN=C(c2cccnc2)C1 196795129 572458283 /nfs/dbraw/zinc/45/82/83/572458283.db2.gz JBEOWPWXLUQACK-MRVPVSSYSA-N 0 0 162.192 0.635 10 0 ACAERN NNC(=S)NCC(C1CC1)C1CC1 83911394 572458296 /nfs/dbraw/zinc/45/82/96/572458296.db2.gz CIKGEHBIZAFPNY-UHFFFAOYSA-N 0 0 199.323 0.760 10 0 ACAERN Cc1nc(-c2cn(N)c(=S)[nH]2)n[nH]1 74242171 572458338 /nfs/dbraw/zinc/45/83/38/572458338.db2.gz CDDDZADMIMNVGY-UHFFFAOYSA-N 0 0 196.239 0.353 10 0 ACAERN CCn1cc(-c2ncn(C)c2N)nn1 714444912 572458370 /nfs/dbraw/zinc/45/83/70/572458370.db2.gz DLQKUVHJRZNTBE-UHFFFAOYSA-N 0 0 192.226 0.281 10 0 ACAERN O=C1C[C@@H]([S@@](=O)c2ccccc2)N1 196782061 572459322 /nfs/dbraw/zinc/45/93/22/572459322.db2.gz USAVAAIBXFCTME-RNCFNFMXSA-N 0 0 195.243 0.640 10 0 ACAERN CON[C@H](C)C[C@H]1CCC(=O)N1 308032506 572458421 /nfs/dbraw/zinc/45/84/21/572458421.db2.gz JIULIEADWGBPHG-RNFRBKRXSA-N 0 0 172.228 0.195 10 0 ACAERN COC(=O)[C@](C)(O)C[C@@H]1CCOC1 689732297 572460794 /nfs/dbraw/zinc/46/07/94/572460794.db2.gz GBGOTPUKGHWRFV-IONNQARKSA-N 0 0 188.223 0.337 10 0 ACAERN CCOc1ccccc1C[C@H](O)CO 238255323 572458549 /nfs/dbraw/zinc/45/85/49/572458549.db2.gz USLNZOYRNKXCJS-JTQLQIEISA-N 0 0 196.246 0.981 10 0 ACAERN CC[C@H](CO)NC(C)=CC(=O)OC 308028214 572458613 /nfs/dbraw/zinc/45/86/13/572458613.db2.gz ZCCOPYWTVZLCQS-GRKOMRHMSA-N 0 0 187.239 0.424 10 0 ACAERN O=C1NC[C@]1(O)c1ccccc1 196788205 572458631 /nfs/dbraw/zinc/45/86/31/572458631.db2.gz HPUCTLPXQMPQJM-VIFPVBQESA-N 0 0 163.176 0.004 10 0 ACAERN O=C(CNO)Nc1ccccc1F 196789845 572458672 /nfs/dbraw/zinc/45/86/72/572458672.db2.gz MSDJZRUDUNQQMM-UHFFFAOYSA-N 0 0 184.170 0.743 10 0 ACAERN O[C@H]1CCN=C1c1cccnc1 196795021 572458675 /nfs/dbraw/zinc/45/86/75/572458675.db2.gz RXWNIYYRYMXPRE-QMMMGPOBSA-N 0 0 162.192 0.635 10 0 ACAERN NC(=O)N(O)[C@@H]1CCCc2n[nH]cc21 74242404 572458680 /nfs/dbraw/zinc/45/86/80/572458680.db2.gz JJEOUUKZOLVNAJ-SSDOTTSWSA-N 0 0 196.210 0.557 10 0 ACAERN O[C@@H](c1cnccn1)C1CCOCC1 68956768 572458740 /nfs/dbraw/zinc/45/87/40/572458740.db2.gz UTJXOFWNLPKSLP-SNVBAGLBSA-N 0 0 194.234 0.937 10 0 ACAERN [NH3+][C@H](CSCCC1CC1)C(=O)[O-] 83926810 572458745 /nfs/dbraw/zinc/45/87/45/572458745.db2.gz BRRMUSRIJWYXCK-SSDOTTSWSA-N 0 0 189.280 0.932 10 0 ACAERN CCOC(=O)c1cc(C=O)[nH]c1CO 238255266 572458801 /nfs/dbraw/zinc/45/88/01/572458801.db2.gz JXDCTBHWTNBBPY-UHFFFAOYSA-N 0 0 197.190 0.496 10 0 ACAERN CCOC(=O)[C@H](N)c1ccsn1 238255120 572458843 /nfs/dbraw/zinc/45/88/43/572458843.db2.gz XKMFCGQWMYLQLG-ZCFIWIBFSA-N 0 0 186.236 0.706 10 0 ACAERN O=C1CC[C@H]2COCC[C@@]2(O)C1 196788599 572458867 /nfs/dbraw/zinc/45/88/67/572458867.db2.gz DJTFMBBBDKJQKW-IONNQARKSA-N 0 0 170.208 0.507 10 0 ACAERN CCOC(=O)C[C@H]1[C@@H](C(N)=O)C1(C)C 238255296 572458918 /nfs/dbraw/zinc/45/89/18/572458918.db2.gz MBAXGWQGQYIBMZ-XPUUQOCRSA-N 0 0 199.250 0.697 10 0 ACAERN CC1CC(=O)N(c2cn[nH]c2)C(=O)C1 61828925 572459040 /nfs/dbraw/zinc/45/90/40/572459040.db2.gz SOXMQXIKAVWNKA-UHFFFAOYSA-N 0 0 193.206 0.699 10 0 ACAERN O=C1NC[C@@]1(O)c1ccccc1 196788191 572459055 /nfs/dbraw/zinc/45/90/55/572459055.db2.gz HPUCTLPXQMPQJM-SECBINFHSA-N 0 0 163.176 0.004 10 0 ACAERN CCOC(=O)[C@H](N)c1ccoc1 238255110 572459095 /nfs/dbraw/zinc/45/90/95/572459095.db2.gz RCUXFHZFNLYEPD-SSDOTTSWSA-N 0 0 169.180 0.843 10 0 ACAERN [NH3+]Cc1ccccc1OCCC(=O)[O-] 68959128 572459174 /nfs/dbraw/zinc/45/91/74/572459174.db2.gz ANWKRQZUNLPUCB-UHFFFAOYSA-N 0 0 195.218 0.999 10 0 ACAERN Nc1ncccc1NCCCCO 236376297 572459192 /nfs/dbraw/zinc/45/91/92/572459192.db2.gz DMBUHHVWAZTHHZ-UHFFFAOYSA-N 0 0 181.239 0.848 10 0 ACAERN [NH3+][C@@H](CSCCC1CC1)C(=O)[O-] 83926809 572459195 /nfs/dbraw/zinc/45/91/95/572459195.db2.gz BRRMUSRIJWYXCK-ZETCQYMHSA-N 0 0 189.280 0.932 10 0 ACAERN CCCO[C@](C)(C[NH3+])C(=O)[O-] 238253951 572460823 /nfs/dbraw/zinc/46/08/23/572460823.db2.gz TYPDJPDOYMBLEC-SSDOTTSWSA-N 0 0 161.201 0.215 10 0 ACAERN O=C(NCC1(O)CC1)c1ccccc1 196785121 572459333 /nfs/dbraw/zinc/45/93/33/572459333.db2.gz KBTANRNDFCKCBN-UHFFFAOYSA-N 0 0 191.230 0.941 10 0 ACAERN CCn1nccc1[C@H](O)CCOC 69024571 572463261 /nfs/dbraw/zinc/46/32/61/572463261.db2.gz CMQMNZYEHKZURQ-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN CCN(CCO)[C@H](O)c1ccccc1 238255321 572459468 /nfs/dbraw/zinc/45/94/68/572459468.db2.gz CJRUOUWPYXBPRF-LLVKDONJSA-N 0 0 195.262 0.992 10 0 ACAERN CCCNCc1ncno1 44626126 572459479 /nfs/dbraw/zinc/45/94/79/572459479.db2.gz ORAPAEUAVRCDOE-UHFFFAOYSA-N 0 0 141.174 0.569 10 0 ACAERN CC[C@H](CO)N1C(=O)CC(C)CC1=O 61828979 572459512 /nfs/dbraw/zinc/45/95/12/572459512.db2.gz XYMHWXHNIQGGAJ-MRVPVSSYSA-N 0 0 199.250 0.542 10 0 ACAERN Cc1oncc1C(=O)Nc1nc[nH]n1 61844737 572459529 /nfs/dbraw/zinc/45/95/29/572459529.db2.gz BYCWYWRJAGTAOP-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN Cc1nn(C)c(CN2CC(O)C2)c1C 74243486 572459546 /nfs/dbraw/zinc/45/95/46/572459546.db2.gz TULZZEVZQPNHDY-UHFFFAOYSA-N 0 0 195.266 0.213 10 0 ACAERN O=C1CC[C@H]2COCC[C@]2(O)C1 196788589 572459560 /nfs/dbraw/zinc/45/95/60/572459560.db2.gz DJTFMBBBDKJQKW-CBAPKCEASA-N 0 0 170.208 0.507 10 0 ACAERN CCOC(=O)[C@H](N)c1ncc(F)cn1 238255171 572459573 /nfs/dbraw/zinc/45/95/73/572459573.db2.gz MXESVHBAXKPZNX-ZCFIWIBFSA-N 0 0 199.185 0.179 10 0 ACAERN Cc1c(-c2ncsc2N)nnn1C 74244395 572459584 /nfs/dbraw/zinc/45/95/84/572459584.db2.gz NMFQBZQBKLXWLF-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cc1cc(C(=O)CN)n(CC(C)C)n1 74243450 572459622 /nfs/dbraw/zinc/45/96/22/572459622.db2.gz CWVLXAPLIMBLCD-UHFFFAOYSA-N 0 0 195.266 0.989 10 0 ACAERN CC[C@H](NC)c1ncno1 44626128 572459973 /nfs/dbraw/zinc/45/99/73/572459973.db2.gz VHGOOHPPQBDKOX-YFKPBYRVSA-N 0 0 141.174 0.740 10 0 ACAERN CCO[C@@H](CC)[C@@H]([NH3+])C(=O)[O-] 238255941 572460153 /nfs/dbraw/zinc/46/01/53/572460153.db2.gz KTVOXJVMKBCFMG-NTSWFWBYSA-N 0 0 161.201 0.213 10 0 ACAERN Cc1nc([C@H]2CCCCN2N)nn1C 74243437 572460190 /nfs/dbraw/zinc/46/01/90/572460190.db2.gz PBBVPTXOVWQAMU-MRVPVSSYSA-N 0 0 195.270 0.524 10 0 ACAERN CCCC[C@@]1(CC)C(=O)NN=C1N 238255855 572460285 /nfs/dbraw/zinc/46/02/85/572460285.db2.gz YTALZFGTFQVYSC-SECBINFHSA-N 0 0 183.255 0.975 10 0 ACAERN CC[C@H]1C(=O)N(CC)C(=O)N1C 44626511 572460319 /nfs/dbraw/zinc/46/03/19/572460319.db2.gz DXRMJYVVYXUWNV-LURJTMIESA-N 0 0 170.212 0.679 10 0 ACAERN Cc1nn(C)nc1-c1ncsc1N 74244394 572460326 /nfs/dbraw/zinc/46/03/26/572460326.db2.gz YPOCWFKRXVDXEH-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN N[C@@H](c1ccno1)[C@@H](O)C(F)(F)F 74242921 572460332 /nfs/dbraw/zinc/46/03/32/572460332.db2.gz WPMKAVFVAJHVDI-CRCLSJGQSA-N 0 0 196.128 0.598 10 0 ACAERN Cc1nc(-c2ncsc2N)nn1C 74244392 572460401 /nfs/dbraw/zinc/46/04/01/572460401.db2.gz KFPMFCNUJBCYDM-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN CCCC[C@](N)(CO)C(=O)OC 238254148 572460435 /nfs/dbraw/zinc/46/04/35/572460435.db2.gz PXEAEHIKUJCNRI-QMMMGPOBSA-N 0 0 175.228 0.039 10 0 ACAERN CCOC(=O)[C@H](N)[C@H]1CC[C@@H](O)C1 238254751 572460452 /nfs/dbraw/zinc/46/04/52/572460452.db2.gz QGXVYLFLLIESND-XLPZGREQSA-N 0 0 187.239 0.038 10 0 ACAERN Cc1nc([C@@H]2CCCCN2N)nn1C 74243435 572460453 /nfs/dbraw/zinc/46/04/53/572460453.db2.gz PBBVPTXOVWQAMU-QMMMGPOBSA-N 0 0 195.270 0.524 10 0 ACAERN CCOC(=O)c1cc(C)nc(CO)n1 238254890 572460568 /nfs/dbraw/zinc/46/05/68/572460568.db2.gz YIQVCYMXWACPHF-UHFFFAOYSA-N 0 0 196.206 0.454 10 0 ACAERN CCOC(=O)[C@@H](O)[C@H](C)OCC 238253611 572460739 /nfs/dbraw/zinc/46/07/39/572460739.db2.gz XPZSENLYHCMEMO-BQBZGAKWSA-N 0 0 176.212 0.335 10 0 ACAERN O=C([O-])C1C[NH+](CCC2CC2)C1 83935127 572460766 /nfs/dbraw/zinc/46/07/66/572460766.db2.gz KMWRCAFAECEHEI-UHFFFAOYSA-N 0 0 169.224 0.803 10 0 ACAERN CCC[NH2+]Cc1n[nH]c(=O)[n-]1 44626707 572461045 /nfs/dbraw/zinc/46/10/45/572461045.db2.gz AYZVFMMAKVLVID-UHFFFAOYSA-N 0 0 156.189 0.010 10 0 ACAERN CCOC(=O)[C@@H](N)c1ccc[nH]1 238253613 572461049 /nfs/dbraw/zinc/46/10/49/572461049.db2.gz BJEHMDMBEDXLBC-ZETCQYMHSA-N 0 0 168.196 0.578 10 0 ACAERN COC(=O)[C@@](C)(O)C[C@@H]1CCOC1 689732295 572461116 /nfs/dbraw/zinc/46/11/16/572461116.db2.gz GBGOTPUKGHWRFV-CBAPKCEASA-N 0 0 188.223 0.337 10 0 ACAERN N[C@H](c1ccno1)[C@H](O)C(F)(F)F 74242919 572461143 /nfs/dbraw/zinc/46/11/43/572461143.db2.gz WPMKAVFVAJHVDI-UHNVWZDZSA-N 0 0 196.128 0.598 10 0 ACAERN CC(=O)OCC[C@](C)(O)CCO 308029974 572461149 /nfs/dbraw/zinc/46/11/49/572461149.db2.gz IQDNSMXOHDLJLZ-MRVPVSSYSA-N 0 0 176.212 0.073 10 0 ACAERN Cn1cc(C(=O)CN)c(C(C)(C)C)n1 74243446 572461938 /nfs/dbraw/zinc/46/19/38/572461938.db2.gz PLHOZNYXVQRXOT-UHFFFAOYSA-N 0 0 195.266 0.859 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](C)[C@@H](O)CC 238254620 572461175 /nfs/dbraw/zinc/46/11/75/572461175.db2.gz BXHXWIMMDAEXSR-GJMOJQLCSA-N 0 0 189.255 0.284 10 0 ACAERN CCOC(=O)[C@@H](N)c1ncc(F)cn1 238253884 572461264 /nfs/dbraw/zinc/46/12/64/572461264.db2.gz MXESVHBAXKPZNX-LURJTMIESA-N 0 0 199.185 0.179 10 0 ACAERN CCOC(=O)[C@H](N)c1cc(C)ccn1 238254845 572461325 /nfs/dbraw/zinc/46/13/25/572461325.db2.gz GTHADOSFWOBOGU-SECBINFHSA-N 0 0 194.234 0.953 10 0 ACAERN CC[C@@H]1C(=O)N(CC)C(=O)N1C 44626509 572461383 /nfs/dbraw/zinc/46/13/83/572461383.db2.gz DXRMJYVVYXUWNV-ZCFIWIBFSA-N 0 0 170.212 0.679 10 0 ACAERN Cc1nc(CN2CC[C@H](O)C2)cn1C 74243477 572461525 /nfs/dbraw/zinc/46/15/25/572461525.db2.gz AUTNEUURRIOKOD-JTQLQIEISA-N 0 0 195.266 0.295 10 0 ACAERN CCOC(=O)C=C([C@@H](C)O)[C@@H](C)O 238253920 572461553 /nfs/dbraw/zinc/46/15/53/572461553.db2.gz MAISSPZFSRHLOA-RNFRBKRXSA-N 0 0 188.223 0.238 10 0 ACAERN C=CS(=O)(=O)c1nccc(C)n1 61859575 572461592 /nfs/dbraw/zinc/46/15/92/572461592.db2.gz RKPRYUCKFDWZLY-UHFFFAOYSA-N 0 0 184.220 0.702 10 0 ACAERN CCOC(=O)CC(=O)[C@H](C)CO 238255814 572461607 /nfs/dbraw/zinc/46/16/07/572461607.db2.gz HWGBHRNKVUCNRG-ZCFIWIBFSA-N 0 0 174.196 0.137 10 0 ACAERN Cc1ncc(C(=O)CN)n1CC(C)C 74243447 572462295 /nfs/dbraw/zinc/46/22/95/572462295.db2.gz IRWOUIXUGSMSIQ-UHFFFAOYSA-N 0 0 195.266 0.989 10 0 ACAERN CCOC[C@@H](C)NCc1ncn(C)n1 222757647 572461652 /nfs/dbraw/zinc/46/16/52/572461652.db2.gz QTZOQYQQSGIKDF-MRVPVSSYSA-N 0 0 198.270 0.330 10 0 ACAERN CCOC(=O)c1cc(C)nc(C=O)n1 238254851 572461751 /nfs/dbraw/zinc/46/17/51/572461751.db2.gz VFPCZXIIYYPZDU-UHFFFAOYSA-N 0 0 194.190 0.774 10 0 ACAERN Cc1nc(CN2CC[C@@H](O)C2)cn1C 74243480 572461843 /nfs/dbraw/zinc/46/18/43/572461843.db2.gz AUTNEUURRIOKOD-SNVBAGLBSA-N 0 0 195.266 0.295 10 0 ACAERN C[C@H](CCc1cc[nH]n1)N1CC(O)C1 74243468 572461860 /nfs/dbraw/zinc/46/18/60/572461860.db2.gz OQUYKVYECFNHSS-MRVPVSSYSA-N 0 0 195.266 0.407 10 0 ACAERN Cn1ccnc1[C@H](O)[C@H]1CCOC1 69028201 572461949 /nfs/dbraw/zinc/46/19/49/572461949.db2.gz GQZBDSMLCVCFDR-JGVFFNPUSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1nccc1[C@@]1(O)CCOC1 69019144 572461993 /nfs/dbraw/zinc/46/19/93/572461993.db2.gz KVDDTWJHNBCISZ-MRVPVSSYSA-N 0 0 168.196 0.028 10 0 ACAERN CCOC(=O)C[C@H]1CCCC(=O)NC1 238253865 572462108 /nfs/dbraw/zinc/46/21/08/572462108.db2.gz SZCLTQQJOAUMSV-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H](O)C(C)(C)O1 209064529 572462112 /nfs/dbraw/zinc/46/21/12/572462112.db2.gz DBKAEPZKNXOIJE-NKWVEPMBSA-N 0 0 188.223 0.478 10 0 ACAERN CCO[C@@H](CC)CN(CCO)N=O 238255749 572462180 /nfs/dbraw/zinc/46/21/80/572462180.db2.gz HSCOHWKZVKAMFL-QMMMGPOBSA-N 0 0 190.243 0.777 10 0 ACAERN Cc1nn(C)cc1-c1snnc1N 74244411 572462193 /nfs/dbraw/zinc/46/21/93/572462193.db2.gz QFNIPUJHZAFFTL-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN CCN(CC)S(=O)(=O)CC(C)=O 238254004 572462200 /nfs/dbraw/zinc/46/22/00/572462200.db2.gz IZOXRVLTKXNANG-UHFFFAOYSA-N 0 0 193.268 0.247 10 0 ACAERN Cn1nccc1[C@@H](N)c1ccccn1 69020416 572462220 /nfs/dbraw/zinc/46/22/20/572462220.db2.gz SADIVFKTIDCQBU-JTQLQIEISA-N 0 0 188.234 0.863 10 0 ACAERN Cn1nccc1[C@]1(O)CCOC1 69019141 572462231 /nfs/dbraw/zinc/46/22/31/572462231.db2.gz KVDDTWJHNBCISZ-QMMMGPOBSA-N 0 0 168.196 0.028 10 0 ACAERN CC[C@@H](NC)c1ncno1 44626130 572462243 /nfs/dbraw/zinc/46/22/43/572462243.db2.gz VHGOOHPPQBDKOX-RXMQYKEDSA-N 0 0 141.174 0.740 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H](O)C(C)(C)O1 209064467 572462375 /nfs/dbraw/zinc/46/23/75/572462375.db2.gz DBKAEPZKNXOIJE-BQBZGAKWSA-N 0 0 188.223 0.478 10 0 ACAERN C/C=C(\C)C(=O)OCCC(N)=O 308035938 572462451 /nfs/dbraw/zinc/46/24/51/572462451.db2.gz KLKHHPPEGUBXMT-ZZXKWVIFSA-N 0 0 171.196 0.371 10 0 ACAERN Cc1cnc(-n2nnc(N)c2C)s1 74244415 572462462 /nfs/dbraw/zinc/46/24/62/572462462.db2.gz VHFMVCQKUHKCNC-UHFFFAOYSA-N 0 0 195.251 0.923 10 0 ACAERN Cn1ccnc1[C@@H](O)c1ncccn1 69028834 572462464 /nfs/dbraw/zinc/46/24/64/572462464.db2.gz DNEVJCIWRPLUBB-ZETCQYMHSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1cc([C@@H](O)c2ccnn2C)cn1 69019244 572462509 /nfs/dbraw/zinc/46/25/09/572462509.db2.gz GSPOTMUUKYPCLF-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN N[C@H](c1ccno1)[C@@H](O)C(F)(F)F 74242922 572462527 /nfs/dbraw/zinc/46/25/27/572462527.db2.gz WPMKAVFVAJHVDI-RFZPGFLSSA-N 0 0 196.128 0.598 10 0 ACAERN CSC[C@@H](C)CNC(=S)NN 69013302 572462555 /nfs/dbraw/zinc/46/25/55/572462555.db2.gz GMXUGSNGJBWVQJ-YFKPBYRVSA-N 0 0 193.341 0.323 10 0 ACAERN CCOC(=O)C=C([C@H](C)O)[C@@H](C)O 238253930 572462594 /nfs/dbraw/zinc/46/25/94/572462594.db2.gz MAISSPZFSRHLOA-KNVOCYPGSA-N 0 0 188.223 0.238 10 0 ACAERN Cn1nccc1[C@@H](O)c1cccnc1 69019251 572462618 /nfs/dbraw/zinc/46/26/18/572462618.db2.gz DIYBRKJFFWMIPH-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN CCN(CC)N(CC)CCO 238253551 572462640 /nfs/dbraw/zinc/46/26/40/572462640.db2.gz JHKUQUICDIJXKU-UHFFFAOYSA-N 0 0 160.261 0.557 10 0 ACAERN CCN(CC)Cc1nnc(N)o1 238253379 572462658 /nfs/dbraw/zinc/46/26/58/572462658.db2.gz LGJRKJOBVFBARL-UHFFFAOYSA-N 0 0 170.216 0.494 10 0 ACAERN Cc1nc(-n2cc(N)nn2)sc1C 74244417 572462666 /nfs/dbraw/zinc/46/26/66/572462666.db2.gz DZRGIEQYPMUUBE-UHFFFAOYSA-N 0 0 195.251 0.923 10 0 ACAERN CCCN(C)CC[NH2+][C@H](C)C(=O)[O-] 688685200 572463246 /nfs/dbraw/zinc/46/32/46/572463246.db2.gz MMASJUUOAXFQSS-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN Cn1ccnc1C(=O)c1ncccn1 69028532 572462674 /nfs/dbraw/zinc/46/26/74/572462674.db2.gz GQMNBSHLNSXWFV-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN CCOC(=O)[C@@H](N)c1cccc(F)n1 238253670 572462722 /nfs/dbraw/zinc/46/27/22/572462722.db2.gz MIYYMFSTWJWHDP-QMMMGPOBSA-N 0 0 198.197 0.784 10 0 ACAERN NCC(=O)c1ncc2c(n1)CCS2 74244422 572462726 /nfs/dbraw/zinc/46/27/26/572462726.db2.gz KAJPYKDUAYSRSB-UHFFFAOYSA-N 0 0 195.247 0.266 10 0 ACAERN Cc1c(-c2snnc2N)cnn1C 74244412 572462735 /nfs/dbraw/zinc/46/27/35/572462735.db2.gz LGNATBYFELMONT-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN CCCC[C@](O)(C[NH3+])CC(=O)[O-] 238254395 572462812 /nfs/dbraw/zinc/46/28/12/572462812.db2.gz BAMYJFUGFCWOHU-MRVPVSSYSA-N 0 0 175.228 0.341 10 0 ACAERN CCOC(=O)[C@@H](O)C(=O)C(C)C 308035927 572462969 /nfs/dbraw/zinc/46/29/69/572462969.db2.gz KKPGCBXYQJVYQW-ZETCQYMHSA-N 0 0 174.196 0.136 10 0 ACAERN CCOC(=O)[C@@H](N)c1ccc(F)cn1 238253539 572462971 /nfs/dbraw/zinc/46/29/71/572462971.db2.gz APLQZVWCAISDCH-QMMMGPOBSA-N 0 0 198.197 0.784 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](C)[C@@H](C)F 238254612 572463018 /nfs/dbraw/zinc/46/30/18/572463018.db2.gz CPSLJWVWDKJNFJ-FSDSQADBSA-N 0 0 177.219 0.871 10 0 ACAERN CO[C@@H](C)/C=C\NC=O 214827815 572463059 /nfs/dbraw/zinc/46/30/59/572463059.db2.gz VWWGOYPVNWTFFG-SYDCGGLASA-N 0 0 129.159 0.281 10 0 ACAERN C/C=C(\C)[C@H](NC=O)C(=O)OCC 238255730 572463069 /nfs/dbraw/zinc/46/30/69/572463069.db2.gz ZKHLASJOWWJWBV-IPWDFOCMSA-N 0 0 185.223 0.630 10 0 ACAERN CCOC(=O)[C@@H](N)c1ccco1 238253753 572463093 /nfs/dbraw/zinc/46/30/93/572463093.db2.gz GOVTXERDLKJGPW-ZETCQYMHSA-N 0 0 169.180 0.843 10 0 ACAERN CCCN(C)CC[NH2+][C@@H](C)C(=O)[O-] 688685201 572463212 /nfs/dbraw/zinc/46/32/12/572463212.db2.gz MMASJUUOAXFQSS-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN CCOC(=O)C=C([C@H](C)O)[C@H](C)O 238253943 572463101 /nfs/dbraw/zinc/46/31/01/572463101.db2.gz MAISSPZFSRHLOA-BQBZGAKWSA-N 0 0 188.223 0.238 10 0 ACAERN CCOC(=O)[C@@H](N)c1ccoc1 238253790 572463115 /nfs/dbraw/zinc/46/31/15/572463115.db2.gz RCUXFHZFNLYEPD-ZETCQYMHSA-N 0 0 169.180 0.843 10 0 ACAERN Cc1nc2sc([C@@H](O)C[NH3+])cc2[nH]1 74239522 572463330 /nfs/dbraw/zinc/46/33/30/572463330.db2.gz JXWYZFZJHRDLMT-LURJTMIESA-N 0 0 197.263 0.925 10 0 ACAERN Cn1nccc1[C@@H](O)c1ncccn1 69019965 572463399 /nfs/dbraw/zinc/46/33/99/572463399.db2.gz CJNPWOOXFHKYSP-MRVPVSSYSA-N 0 0 190.206 0.292 10 0 ACAERN C/C=C(/C)C(=O)OCCC(N)=O 308035937 572463465 /nfs/dbraw/zinc/46/34/65/572463465.db2.gz KLKHHPPEGUBXMT-UTCJRWHESA-N 0 0 171.196 0.371 10 0 ACAERN O=Cc1cc(CN2CC(O)C2)cs1 74239662 572463496 /nfs/dbraw/zinc/46/34/96/572463496.db2.gz GJJRBJFYJMKWNR-UHFFFAOYSA-N 0 0 197.259 0.737 10 0 ACAERN CSCCCN1CCC(=O)C1=O 69011956 572463507 /nfs/dbraw/zinc/46/35/07/572463507.db2.gz CLVSFUZMXWPJBT-UHFFFAOYSA-N 0 0 187.264 0.541 10 0 ACAERN Cc1nc(CNCC2(C)COC2)no1 235928300 572463616 /nfs/dbraw/zinc/46/36/16/572463616.db2.gz KCTXDZUVVSENJF-UHFFFAOYSA-N 0 0 197.238 0.504 10 0 ACAERN CSC[C@@H](O)c1nccn1C 69029031 572463646 /nfs/dbraw/zinc/46/36/46/572463646.db2.gz HFSZDSUNDNUYSM-ZCFIWIBFSA-N 0 0 172.253 0.817 10 0 ACAERN CCOC(=O)C[C@H]1NC(=O)[C@H]1CC 238255036 572463845 /nfs/dbraw/zinc/46/38/45/572463845.db2.gz SVZGSAMDOLSGKW-NKWVEPMBSA-N 0 0 185.223 0.464 10 0 ACAERN C[C@@H](CCO)NC(=O)NCCF 308035241 572463849 /nfs/dbraw/zinc/46/38/49/572463849.db2.gz KEXJZYWELLMTQJ-LURJTMIESA-N 0 0 178.207 0.026 10 0 ACAERN CC(CO)(CO)Cc1nccs1 87398807 572463866 /nfs/dbraw/zinc/46/38/66/572463866.db2.gz NLMNIHUXHCROEQ-UHFFFAOYSA-N 0 0 187.264 0.677 10 0 ACAERN Cn1ccnc1[C@H](O)c1ncccn1 69028830 572463992 /nfs/dbraw/zinc/46/39/92/572463992.db2.gz DNEVJCIWRPLUBB-SSDOTTSWSA-N 0 0 190.206 0.292 10 0 ACAERN CC(=O)CC(=O)N1CCCOCC1 61920645 572464000 /nfs/dbraw/zinc/46/40/00/572464000.db2.gz PCHDUGLNIHDWQI-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN CCc1nc([C@@]2(N)CCN(C)C2)no1 61992005 572468119 /nfs/dbraw/zinc/46/81/19/572468119.db2.gz RJGSYNSDYVOYDA-SECBINFHSA-N 0 0 196.254 0.122 10 0 ACAERN Cn1nccc1[C@H](O)c1cccnc1 69019247 572464039 /nfs/dbraw/zinc/46/40/39/572464039.db2.gz DIYBRKJFFWMIPH-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN CCC[C@@H](O)C[C@@H](O)COC(C)=O 238256004 572464075 /nfs/dbraw/zinc/46/40/75/572464075.db2.gz AYQXSHNIUDVPLD-RKDXNWHRSA-N 0 0 190.239 0.462 10 0 ACAERN C/C=C(\C)[C@@H](NC=O)C(=O)OCC 238256707 572464089 /nfs/dbraw/zinc/46/40/89/572464089.db2.gz ZKHLASJOWWJWBV-RXLGXGPVSA-N 0 0 185.223 0.630 10 0 ACAERN Cn1cccc1C[C@H]([NH3+])CCC(=O)[O-] 61893370 572464121 /nfs/dbraw/zinc/46/41/21/572464121.db2.gz DIWIFVORLHDJCK-MRVPVSSYSA-N 0 0 196.250 0.760 10 0 ACAERN CSC[C@H](O)c1ccnn1C 69020157 572464125 /nfs/dbraw/zinc/46/41/25/572464125.db2.gz WEEPLFCKVDRFCC-ZETCQYMHSA-N 0 0 172.253 0.817 10 0 ACAERN C[C@H](CCO)NC(=O)NCCF 308035246 572464178 /nfs/dbraw/zinc/46/41/78/572464178.db2.gz KEXJZYWELLMTQJ-ZCFIWIBFSA-N 0 0 178.207 0.026 10 0 ACAERN Cn1nccc1[C@H](N)c1ccccn1 69020412 572464234 /nfs/dbraw/zinc/46/42/34/572464234.db2.gz SADIVFKTIDCQBU-SNVBAGLBSA-N 0 0 188.234 0.863 10 0 ACAERN CCOC(CC(=O)N(C)C)OCC 308035453 572464243 /nfs/dbraw/zinc/46/42/43/572464243.db2.gz GZMOVKXTVMIGDG-UHFFFAOYSA-N 0 0 189.255 0.864 10 0 ACAERN CCCOC[C@H](O)c1ccnn1C 69020074 572464258 /nfs/dbraw/zinc/46/42/58/572464258.db2.gz CWBFLGXIMPKQNK-VIFPVBQESA-N 0 0 184.239 0.880 10 0 ACAERN COCC1CC(NC=CC(=O)OC)C1 713946268 572464273 /nfs/dbraw/zinc/46/42/73/572464273.db2.gz QWMJFHXQQXICQE-ARJAWSKDSA-N 0 0 199.250 0.688 10 0 ACAERN CSC[C@H](O)c1nccn1C 69029037 572464292 /nfs/dbraw/zinc/46/42/92/572464292.db2.gz HFSZDSUNDNUYSM-LURJTMIESA-N 0 0 172.253 0.817 10 0 ACAERN CCCOc1c(CC)c(=O)c1=O 238255038 572464307 /nfs/dbraw/zinc/46/43/07/572464307.db2.gz DLQOZGWEIFMFFX-UHFFFAOYSA-N 0 0 168.192 0.634 10 0 ACAERN CCOC(=O)[C@H](O)C(=O)C(C)C 308035926 572464310 /nfs/dbraw/zinc/46/43/10/572464310.db2.gz KKPGCBXYQJVYQW-SSDOTTSWSA-N 0 0 174.196 0.136 10 0 ACAERN O=Cc1ccc(CN2CC(O)C2)s1 74239664 572464398 /nfs/dbraw/zinc/46/43/98/572464398.db2.gz SYVFQNQTDQUQJE-UHFFFAOYSA-N 0 0 197.259 0.737 10 0 ACAERN CCOC(=O)[C@@H](O)C1(O)CCCC1 238257350 572464407 /nfs/dbraw/zinc/46/44/07/572464407.db2.gz XGRABUSKGCBIHQ-SSDOTTSWSA-N 0 0 188.223 0.216 10 0 ACAERN CSC[C@@H](O)c1ccnn1C 69020156 572464410 /nfs/dbraw/zinc/46/44/10/572464410.db2.gz WEEPLFCKVDRFCC-SSDOTTSWSA-N 0 0 172.253 0.817 10 0 ACAERN CCCC[C@@H](CC(=O)[O-])[C@@H](O)C[NH3+] 238256540 572464421 /nfs/dbraw/zinc/46/44/21/572464421.db2.gz ZNFYPAGFIVXPSQ-YUMQZZPRSA-N 0 0 189.255 0.587 10 0 ACAERN Cn1ccnc1[C@H](O)[C@@H]1CCOC1 69028187 572464443 /nfs/dbraw/zinc/46/44/43/572464443.db2.gz GQZBDSMLCVCFDR-HTQZYQBOSA-N 0 0 182.223 0.490 10 0 ACAERN CCCC[C@]1(CC)NCC(=O)NC1=O 238256107 572464448 /nfs/dbraw/zinc/46/44/48/572464448.db2.gz KILUSYFVJCEDMZ-JTQLQIEISA-N 0 0 198.266 0.571 10 0 ACAERN Cn1cc([C@H](O)c2ccnn2C)cn1 69019241 572464474 /nfs/dbraw/zinc/46/44/74/572464474.db2.gz GSPOTMUUKYPCLF-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN CCc1csc(NCC(N)=O)n1 61894303 572464502 /nfs/dbraw/zinc/46/45/02/572464502.db2.gz GRRMZBJJXLANFH-UHFFFAOYSA-N 0 0 185.252 0.603 10 0 ACAERN CCOC(=O)[C@H](N)c1ccc[nH]1 238255006 572464556 /nfs/dbraw/zinc/46/45/56/572464556.db2.gz BJEHMDMBEDXLBC-SSDOTTSWSA-N 0 0 168.196 0.578 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@@H]1CCOC1 69028194 572464585 /nfs/dbraw/zinc/46/45/85/572464585.db2.gz GQZBDSMLCVCFDR-SFYZADRCSA-N 0 0 182.223 0.490 10 0 ACAERN CCCC[C@]1(CC)NC(=O)N(N)C1=O 238256090 572464597 /nfs/dbraw/zinc/46/45/97/572464597.db2.gz PCUUVRZZQDWKEM-VIFPVBQESA-N 0 0 199.254 0.751 10 0 ACAERN CCn1ccnc1[C@H](O)CCOC 69032500 572464675 /nfs/dbraw/zinc/46/46/75/572464675.db2.gz MMUAIHFOMNOFIN-MRVPVSSYSA-N 0 0 184.239 0.973 10 0 ACAERN O=Cc1ccsc1CN1CC(O)C1 74239661 572464714 /nfs/dbraw/zinc/46/47/14/572464714.db2.gz LGTMPLUMVNTOHL-UHFFFAOYSA-N 0 0 197.259 0.737 10 0 ACAERN CCOC(=O)CC(=O)n1ccnc1N 238256258 572464751 /nfs/dbraw/zinc/46/47/51/572464751.db2.gz ZEDRVUUWGLIKDC-UHFFFAOYSA-N 0 0 197.194 0.059 10 0 ACAERN Cc1nc2c(o1)CCN(C)[C@@H]2[C@@H](C)[NH3+] 74244124 572464803 /nfs/dbraw/zinc/46/48/03/572464803.db2.gz SEZSMIPFFNGIID-LHLIQPBNSA-N 0 0 195.266 0.859 10 0 ACAERN O=C1C[C@H](c2cscn2)NCCN1 74239558 572464877 /nfs/dbraw/zinc/46/48/77/572464877.db2.gz JHCSGHBDIRZNRM-ZCFIWIBFSA-N 0 0 197.263 0.294 10 0 ACAERN CCN(C(=O)[C@H](C)O)[C@@H](C)OC 238257493 572464885 /nfs/dbraw/zinc/46/48/85/572464885.db2.gz RZCFPKHBSCOLLY-NKWVEPMBSA-N 0 0 175.228 0.208 10 0 ACAERN OC/C=C\[C@H]1C[C@H]1/C=C\CO 214830609 572464891 /nfs/dbraw/zinc/46/48/91/572464891.db2.gz NLRAJHPHRLPAIY-KHAXVWIQSA-N 0 0 154.209 0.720 10 0 ACAERN CCCC[C@]1(CC)NC(=O)CNC1=O 238256074 572464978 /nfs/dbraw/zinc/46/49/78/572464978.db2.gz JPUDYLYUQKYOMM-JTQLQIEISA-N 0 0 198.266 0.571 10 0 ACAERN CCC[C@](C)(O)C(=O)CCCO 238256773 572464986 /nfs/dbraw/zinc/46/49/86/572464986.db2.gz LIXHYVYGRJYSEK-VIFPVBQESA-N 0 0 174.240 0.879 10 0 ACAERN Cn1nccc1[C@H](O)c1ncccn1 69019962 572465076 /nfs/dbraw/zinc/46/50/76/572465076.db2.gz CJNPWOOXFHKYSP-QMMMGPOBSA-N 0 0 190.206 0.292 10 0 ACAERN CSC[C@H](C)CNC(=S)NN 69013304 572465081 /nfs/dbraw/zinc/46/50/81/572465081.db2.gz GMXUGSNGJBWVQJ-RXMQYKEDSA-N 0 0 193.341 0.323 10 0 ACAERN CCOC(=O)c1cc(CCO)[nH]n1 238255981 572465163 /nfs/dbraw/zinc/46/51/63/572465163.db2.gz VVDPIVYKJYZMCT-UHFFFAOYSA-N 0 0 184.195 0.121 10 0 ACAERN CCOC(=O)[C@H](N)c1ccco1 238255084 572465178 /nfs/dbraw/zinc/46/51/78/572465178.db2.gz GOVTXERDLKJGPW-SSDOTTSWSA-N 0 0 169.180 0.843 10 0 ACAERN CCO[C@@H](CC)[C@H]([NH3+])C(=O)[O-] 238256035 572465238 /nfs/dbraw/zinc/46/52/38/572465238.db2.gz KTVOXJVMKBCFMG-WDSKDSINSA-N 0 0 161.201 0.213 10 0 ACAERN CSCCCNC(=S)NN 69013301 572465283 /nfs/dbraw/zinc/46/52/83/572465283.db2.gz SVVZPQYCTPYQQW-UHFFFAOYSA-N 0 0 179.314 0.077 10 0 ACAERN OC/C=C\[C@@H]1C[C@@H]1/C=C/CO 214830707 572465287 /nfs/dbraw/zinc/46/52/87/572465287.db2.gz NLRAJHPHRLPAIY-CACBAXRJSA-N 0 0 154.209 0.720 10 0 ACAERN CCN(CCO)[C@@H](O)c1ccccc1 238255026 572465292 /nfs/dbraw/zinc/46/52/92/572465292.db2.gz CJRUOUWPYXBPRF-NSHDSACASA-N 0 0 195.262 0.992 10 0 ACAERN Cn1ccnc1C1(O)CCOCC1 69027955 572465294 /nfs/dbraw/zinc/46/52/94/572465294.db2.gz MNRLJKIILDTVBG-UHFFFAOYSA-N 0 0 182.223 0.418 10 0 ACAERN CCCC[C@@H](CC(=O)[O-])[C@H](O)C[NH3+] 238256561 572465365 /nfs/dbraw/zinc/46/53/65/572465365.db2.gz ZNFYPAGFIVXPSQ-JGVFFNPUSA-N 0 0 189.255 0.587 10 0 ACAERN CCOC(=O)C[C@H]1NC(=O)[C@@H]1CC 238255012 572465424 /nfs/dbraw/zinc/46/54/24/572465424.db2.gz SVZGSAMDOLSGKW-RNFRBKRXSA-N 0 0 185.223 0.464 10 0 ACAERN Nc1nc(NCCOCC2CC2)n[nH]1 236377438 572465526 /nfs/dbraw/zinc/46/55/26/572465526.db2.gz XSUMDDKKYVNRPX-UHFFFAOYSA-N 0 0 197.242 0.225 10 0 ACAERN CCOC(=O)[C@H](N)c1cccc(F)n1 238255044 572465587 /nfs/dbraw/zinc/46/55/87/572465587.db2.gz MIYYMFSTWJWHDP-MRVPVSSYSA-N 0 0 198.197 0.784 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@H]1CCOC1 69028204 572465595 /nfs/dbraw/zinc/46/55/95/572465595.db2.gz GQZBDSMLCVCFDR-YUMQZZPRSA-N 0 0 182.223 0.490 10 0 ACAERN CCOC(=O)[C@H](N)c1ccc(F)cn1 238254951 572465662 /nfs/dbraw/zinc/46/56/62/572465662.db2.gz APLQZVWCAISDCH-MRVPVSSYSA-N 0 0 198.197 0.784 10 0 ACAERN CCOC(=O)c1cc(C)nc(OC)n1 238254949 572465747 /nfs/dbraw/zinc/46/57/47/572465747.db2.gz GIRJPUZKRKFYAO-UHFFFAOYSA-N 0 0 196.206 0.970 10 0 ACAERN Cc1n[nH]c(C[C@H](C[NH3+])C(=O)[O-])c1C 74240021 572468143 /nfs/dbraw/zinc/46/81/43/572468143.db2.gz HKFFUKAHSRTGGC-SSDOTTSWSA-N 0 0 197.238 0.229 10 0 ACAERN CCC[C@@H](O)CCC(=O)N(C)OC 238255003 572465868 /nfs/dbraw/zinc/46/58/68/572465868.db2.gz UDBILOYXQLKGLB-MRVPVSSYSA-N 0 0 189.255 0.947 10 0 ACAERN COCC1CC(NC=CC(=O)OC)C1 713946272 572465880 /nfs/dbraw/zinc/46/58/80/572465880.db2.gz QWMJFHXQQXICQE-ONEGZZNKSA-N 0 0 199.250 0.688 10 0 ACAERN C[NH2+]CC(=O)c1nsc(C2CC2)n1 74239518 572465896 /nfs/dbraw/zinc/46/58/96/572465896.db2.gz NPNDHSIWQCVZAU-UHFFFAOYSA-N 0 0 197.263 0.818 10 0 ACAERN OC/C=C\[C@H]1C[C@H]1/C=C/CO 214830658 572465918 /nfs/dbraw/zinc/46/59/18/572465918.db2.gz NLRAJHPHRLPAIY-BNRXIWAHSA-N 0 0 154.209 0.720 10 0 ACAERN Nc1nnc(NCCOCC2CC2)o1 236377454 572465952 /nfs/dbraw/zinc/46/59/52/572465952.db2.gz ZPWDTJKLMGEVEO-UHFFFAOYSA-N 0 0 198.226 0.490 10 0 ACAERN O=C1C[C@@H](c2cscn2)NCCN1 74239556 572465965 /nfs/dbraw/zinc/46/59/65/572465965.db2.gz JHCSGHBDIRZNRM-LURJTMIESA-N 0 0 197.263 0.294 10 0 ACAERN CCOC(=O)[C@@H](NCCO)C(C)C 238256434 572466089 /nfs/dbraw/zinc/46/60/89/572466089.db2.gz PDDDWPSLXRXBEF-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN CON[C@H]1CCCC[C@@H]1NOC 33747796 572466149 /nfs/dbraw/zinc/46/61/49/572466149.db2.gz JXZRMBJHPFNWFL-YUMQZZPRSA-N 0 0 174.244 0.600 10 0 ACAERN O=C(c1cnccn1)c1cnccn1 69049080 572466204 /nfs/dbraw/zinc/46/62/04/572466204.db2.gz GWBKBANICXIZDE-UHFFFAOYSA-N 0 0 186.174 0.498 10 0 ACAERN CCOC(=O)[C@H](N)c1ccc(CO)o1 238254914 572466259 /nfs/dbraw/zinc/46/62/59/572466259.db2.gz SPYCNSAWPSUYNG-MRVPVSSYSA-N 0 0 199.206 0.335 10 0 ACAERN CCN(C(=O)[C@@H](C)O)[C@@H](C)OC 238257483 572466300 /nfs/dbraw/zinc/46/63/00/572466300.db2.gz RZCFPKHBSCOLLY-RNFRBKRXSA-N 0 0 175.228 0.208 10 0 ACAERN CCNC(=O)/C=C(/C)N(C=O)CC 238256089 572466314 /nfs/dbraw/zinc/46/63/14/572466314.db2.gz NJDMPINAPJOQBM-VURMDHGXSA-N 0 0 184.239 0.505 10 0 ACAERN COCC[C@@H](O)C(F)(F)F 61893831 572466354 /nfs/dbraw/zinc/46/63/54/572466354.db2.gz WSADNWLSNXKDRB-SCSAIBSYSA-N 0 0 158.119 0.946 10 0 ACAERN CCC[C@@H](O)C[C@H](O)COC(C)=O 238256156 572466478 /nfs/dbraw/zinc/46/64/78/572466478.db2.gz AYQXSHNIUDVPLD-BDAKNGLRSA-N 0 0 190.239 0.462 10 0 ACAERN CCCNC(=O)CN(O)C(C)C 308036900 572466504 /nfs/dbraw/zinc/46/65/04/572466504.db2.gz KXSRHLLDCZYIDO-UHFFFAOYSA-N 0 0 174.244 0.612 10 0 ACAERN Cc1nc2c(o1)CCN(C)[C@H]2[C@@H](C)[NH3+] 74244125 572466520 /nfs/dbraw/zinc/46/65/20/572466520.db2.gz SEZSMIPFFNGIID-LDWIPMOCSA-N 0 0 195.266 0.859 10 0 ACAERN Cc1nc2sc([C@H](O)C[NH3+])cc2[nH]1 74239520 572466597 /nfs/dbraw/zinc/46/65/97/572466597.db2.gz JXWYZFZJHRDLMT-ZCFIWIBFSA-N 0 0 197.263 0.925 10 0 ACAERN OC(c1cnccn1)c1cnccn1 69049108 572466620 /nfs/dbraw/zinc/46/66/20/572466620.db2.gz HNCUXODYXJYNPK-UHFFFAOYSA-N 0 0 188.190 0.348 10 0 ACAERN O[C@@H](c1ccccn1)c1cnccn1 69048969 572466682 /nfs/dbraw/zinc/46/66/82/572466682.db2.gz HGVVAHZGHRAQOK-JTQLQIEISA-N 0 0 187.202 0.953 10 0 ACAERN O[C@H](c1ccccn1)c1cnccn1 69048970 572466799 /nfs/dbraw/zinc/46/67/99/572466799.db2.gz HGVVAHZGHRAQOK-SNVBAGLBSA-N 0 0 187.202 0.953 10 0 ACAERN O[C@@H](c1cnccn1)c1ncccn1 69049111 572466811 /nfs/dbraw/zinc/46/68/11/572466811.db2.gz VDHLVRSRPYXEKF-QMMMGPOBSA-N 0 0 188.190 0.348 10 0 ACAERN O[C@H](c1cnccn1)c1ncccn1 69049110 572466834 /nfs/dbraw/zinc/46/68/34/572466834.db2.gz VDHLVRSRPYXEKF-MRVPVSSYSA-N 0 0 188.190 0.348 10 0 ACAERN O[C@]1(c2cnccn2)CCOC1 69048933 572466853 /nfs/dbraw/zinc/46/68/53/572466853.db2.gz AXTSHKQDUOYHAS-MRVPVSSYSA-N 0 0 166.180 0.085 10 0 ACAERN CCc1[n-]n(C)c(=O)c1CC[NH3+] 69051131 572467062 /nfs/dbraw/zinc/46/70/62/572467062.db2.gz GDOJEIRMVJPZNZ-LURJTMIESA-N 0 0 169.228 0.189 10 0 ACAERN CC(C)c1[n-]n(C)c(=O)c1CC[NH3+] 69051130 572467153 /nfs/dbraw/zinc/46/71/53/572467153.db2.gz KMTARIAIPYJBMK-ZETCQYMHSA-N 0 0 183.255 0.435 10 0 ACAERN CC[N@@H+]1C[C@H]2[C@@H](C1)[C@]2(C)C(=O)[O-] 250347628 572467179 /nfs/dbraw/zinc/46/71/79/572467179.db2.gz QRBNRRLDDOJJSY-QMSLJYSESA-N 0 0 169.224 0.659 10 0 ACAERN C[C@@H]1C[C@H](c2nc(CN)no2)CCO1 74240159 572467211 /nfs/dbraw/zinc/46/72/11/572467211.db2.gz VJAKANRUFKQRFN-RNFRBKRXSA-N 0 0 197.238 0.811 10 0 ACAERN CON[C@@H]1CCCC[C@H]1NOC 33747797 572467335 /nfs/dbraw/zinc/46/73/35/572467335.db2.gz JXZRMBJHPFNWFL-HTQZYQBOSA-N 0 0 174.244 0.600 10 0 ACAERN COC[C@@H](C)CC1N=NC(=S)N1 87436246 572467366 /nfs/dbraw/zinc/46/73/66/572467366.db2.gz GGMNVNXUVYEHFX-YFKPBYRVSA-N 0 0 187.268 0.918 10 0 ACAERN CCOC(=O)[C@H](O)C1(O)CCCC1 238257960 572467385 /nfs/dbraw/zinc/46/73/85/572467385.db2.gz XGRABUSKGCBIHQ-ZETCQYMHSA-N 0 0 188.223 0.216 10 0 ACAERN COCc1nc2c(o1)CC[C@@H](CO)C2 74240238 572467403 /nfs/dbraw/zinc/46/74/03/572467403.db2.gz QCGZSPUDXKXFNX-SSDOTTSWSA-N 0 0 197.234 0.918 10 0 ACAERN Cc1nc(CNCC2(CO)CC2)no1 235928371 572467414 /nfs/dbraw/zinc/46/74/14/572467414.db2.gz YTQJFPXVXAMTDG-UHFFFAOYSA-N 0 0 197.238 0.240 10 0 ACAERN N[C@@H](c1cnccn1)c1ncccn1 69049180 572467431 /nfs/dbraw/zinc/46/74/31/572467431.db2.gz IXYWIFWNPCUQMD-QMMMGPOBSA-N 0 0 187.206 0.315 10 0 ACAERN CSC[C@H](O)c1cnccn1 69049132 572467474 /nfs/dbraw/zinc/46/74/74/572467474.db2.gz RUDYLHISCBUNCZ-ZETCQYMHSA-N 0 0 170.237 0.873 10 0 ACAERN C[C@@H]1C[C@H](c2noc(CN)n2)CCO1 74240149 572467495 /nfs/dbraw/zinc/46/74/95/572467495.db2.gz GPEWLXSYPYCNOW-RNFRBKRXSA-N 0 0 197.238 0.811 10 0 ACAERN O[C@@]1(c2cnccn2)CCOC1 69048932 572467517 /nfs/dbraw/zinc/46/75/17/572467517.db2.gz AXTSHKQDUOYHAS-QMMMGPOBSA-N 0 0 166.180 0.085 10 0 ACAERN CCOC(=O)[C@@H](O)CC1=NCCC1 238257628 572467539 /nfs/dbraw/zinc/46/75/39/572467539.db2.gz DGBKKSLRCDGKDQ-QMMMGPOBSA-N 0 0 185.223 0.535 10 0 ACAERN CSC[C@@H](O)c1cnccn1 69049133 572467555 /nfs/dbraw/zinc/46/75/55/572467555.db2.gz RUDYLHISCBUNCZ-SSDOTTSWSA-N 0 0 170.237 0.873 10 0 ACAERN CCNC(=O)[C@@H](C)OCCOC 308036593 572467589 /nfs/dbraw/zinc/46/75/89/572467589.db2.gz KVMXTDQHWRTBDL-SSDOTTSWSA-N 0 0 175.228 0.174 10 0 ACAERN CN(C(N)=O)c1cccc(C[NH3+])c1 61950581 572467604 /nfs/dbraw/zinc/46/76/04/572467604.db2.gz DHXKCAHYOJTWNW-UHFFFAOYSA-N 0 0 179.223 0.660 10 0 ACAERN C[NH+](C)CCc1nc(CC(=O)[O-])c[nH]1 74240046 572467660 /nfs/dbraw/zinc/46/76/60/572467660.db2.gz CVJWBKZECZUZPD-UHFFFAOYSA-N 0 0 197.238 0.141 10 0 ACAERN Cc1sccc1C[NH2+]CC(N)=O 308036256 572467661 /nfs/dbraw/zinc/46/76/61/572467661.db2.gz KRNFLMIWJLJHOD-UHFFFAOYSA-N 0 0 184.264 0.631 10 0 ACAERN O=C(NCCC1OCCO1)C1CC1 62004172 572467701 /nfs/dbraw/zinc/46/77/01/572467701.db2.gz OJGJMAOPCKXUFM-UHFFFAOYSA-N 0 0 185.223 0.276 10 0 ACAERN Cc1sc(=O)n(CCO)c1C 69051298 572467757 /nfs/dbraw/zinc/46/77/57/572467757.db2.gz NAFBGMKXCYKCMO-UHFFFAOYSA-N 0 0 173.237 0.519 10 0 ACAERN COC[C@@H](C)Cc1n[nH]c(C)n1 87436199 572467821 /nfs/dbraw/zinc/46/78/21/572467821.db2.gz PBPRHQVPMKXSJW-LURJTMIESA-N 0 0 169.228 0.938 10 0 ACAERN C[C@H]1C[C@@H](c2noc(CN)n2)CCO1 74240154 572467878 /nfs/dbraw/zinc/46/78/78/572467878.db2.gz GPEWLXSYPYCNOW-BQBZGAKWSA-N 0 0 197.238 0.811 10 0 ACAERN CN(C=O)CCOCC1CC1 87400333 572467897 /nfs/dbraw/zinc/46/78/97/572467897.db2.gz XOZMWVMZFWIOPS-UHFFFAOYSA-N 0 0 157.213 0.501 10 0 ACAERN CC(C)C(=O)NCCC1OCCO1 62004171 572467904 /nfs/dbraw/zinc/46/79/04/572467904.db2.gz MBCXPQXZARYYFZ-UHFFFAOYSA-N 0 0 187.239 0.522 10 0 ACAERN COC[C@H](C)Cc1nnc(N)s1 87436167 572467940 /nfs/dbraw/zinc/46/79/40/572467940.db2.gz ZQBAGNCULICPKM-RXMQYKEDSA-N 0 0 187.268 0.945 10 0 ACAERN Cc1n[nH]c(C)c1C[C@H](C[NH3+])C(=O)[O-] 74240029 572467943 /nfs/dbraw/zinc/46/79/43/572467943.db2.gz FASIGMHTCZBBSK-SSDOTTSWSA-N 0 0 197.238 0.229 10 0 ACAERN COC(=O)NCCC1OCCCO1 62004179 572468000 /nfs/dbraw/zinc/46/80/00/572468000.db2.gz XHPAVSOEYNUYBY-UHFFFAOYSA-N 0 0 189.211 0.496 10 0 ACAERN COC[C@@](C)(O)c1cnccn1 69048895 572468018 /nfs/dbraw/zinc/46/80/18/572468018.db2.gz NBIOWEGQTUHNNE-MRVPVSSYSA-N 0 0 168.196 0.331 10 0 ACAERN CCc1nc([C@]2(N)CCN(C)C2)no1 61992004 572468054 /nfs/dbraw/zinc/46/80/54/572468054.db2.gz RJGSYNSDYVOYDA-VIFPVBQESA-N 0 0 196.254 0.122 10 0 ACAERN C[C@H]1C[C@H](c2nc(CN)no2)CCO1 74240160 572468066 /nfs/dbraw/zinc/46/80/66/572468066.db2.gz VJAKANRUFKQRFN-NKWVEPMBSA-N 0 0 197.238 0.811 10 0 ACAERN O=C(NCCC1OCCCO1)C1CC1 62004177 572468097 /nfs/dbraw/zinc/46/80/97/572468097.db2.gz VKGWPNSIEBTZNW-UHFFFAOYSA-N 0 0 199.250 0.666 10 0 ACAERN Cc1nc(C)c(C[C@H](C[NH3+])C(=O)[O-])[nH]1 74240017 572468112 /nfs/dbraw/zinc/46/81/12/572468112.db2.gz LMFSJNRDTQGUDI-SSDOTTSWSA-N 0 0 197.238 0.229 10 0 ACAERN Nc1cc(CN2CCC[C@H](O)C2)on1 74240113 572468178 /nfs/dbraw/zinc/46/81/78/572468178.db2.gz KSWSPEIBMLGIEK-ZETCQYMHSA-N 0 0 197.238 0.214 10 0 ACAERN CNCC(=O)c1ncc(CN(C)C)o1 74239989 572468202 /nfs/dbraw/zinc/46/82/02/572468202.db2.gz OVPFMNJGPDEMAN-UHFFFAOYSA-N 0 0 197.238 0.138 10 0 ACAERN CCNC(=O)[C@H](C)OCCOC 308036594 572468206 /nfs/dbraw/zinc/46/82/06/572468206.db2.gz KVMXTDQHWRTBDL-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN Cc1cc([C@@H](CC(=O)[O-])[NH+](C)C)[nH]n1 74240068 572468224 /nfs/dbraw/zinc/46/82/24/572468224.db2.gz CGHXBBLFXKGZFW-MRVPVSSYSA-N 0 0 197.238 0.796 10 0 ACAERN CC(C)CO[NH+]=C(N)NC1CC1 308036275 572468328 /nfs/dbraw/zinc/46/83/28/572468328.db2.gz KRQWORFPAJCESX-UHFFFAOYSA-N 0 0 171.244 0.850 10 0 ACAERN Cc1nc([C@H]2COCCN2N)c(C)o1 74240186 572468338 /nfs/dbraw/zinc/46/83/38/572468338.db2.gz XBXNVXXCGMXJLY-MRVPVSSYSA-N 0 0 197.238 0.538 10 0 ACAERN C[NH+](C)[C@H](CCC(=O)[O-])c1cn[nH]c1 74240103 572468342 /nfs/dbraw/zinc/46/83/42/572468342.db2.gz HLQZNOQAFYQZNI-MRVPVSSYSA-N 0 0 197.238 0.877 10 0 ACAERN Cc1nc(C(=O)[O-])c(CC[NH+](C)C)[nH]1 74240071 572468354 /nfs/dbraw/zinc/46/83/54/572468354.db2.gz BITXGAVNSXJLMX-UHFFFAOYSA-N 0 0 197.238 0.520 10 0 ACAERN C[C@H]1C[C@H](c2noc(CN)n2)CCO1 74240151 572468385 /nfs/dbraw/zinc/46/83/85/572468385.db2.gz GPEWLXSYPYCNOW-NKWVEPMBSA-N 0 0 197.238 0.811 10 0 ACAERN CCC(CC)OC[C@@H]([NH3+])C(=O)[O-] 308039582 572472967 /nfs/dbraw/zinc/47/29/67/572472967.db2.gz MRDGASYGQNFELA-SSDOTTSWSA-N 0 0 175.228 0.604 10 0 ACAERN Nc1cc(CN2CCC(O)CC2)on1 74240112 572468503 /nfs/dbraw/zinc/46/85/03/572468503.db2.gz NFEYAXOYGFBUKY-UHFFFAOYSA-N 0 0 197.238 0.214 10 0 ACAERN CC[C@@H](C)[C@@H](O)Cc1ncnn1C 83972886 572468510 /nfs/dbraw/zinc/46/85/10/572468510.db2.gz BBXLAAMRLMFARQ-SFYZADRCSA-N 0 0 183.255 0.765 10 0 ACAERN Cn1ncnc1CCC(=O)C1CC1 83971849 572468547 /nfs/dbraw/zinc/46/85/47/572468547.db2.gz OVGKAXIEXSGXMF-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN C[NH+](C)CCc1cc(CC(=O)[O-])[nH]n1 74240140 572468564 /nfs/dbraw/zinc/46/85/64/572468564.db2.gz ISCODTGUWQCTTC-UHFFFAOYSA-N 0 0 197.238 0.141 10 0 ACAERN CCOC(=O)[C@@H](O)C/C=C/F 238257881 572468586 /nfs/dbraw/zinc/46/85/86/572468586.db2.gz HTKBQYZYCIXFRH-QVQDZQDPSA-N 0 0 162.160 0.784 10 0 ACAERN C[C@@H]1C[C@@H](c2noc(CN)n2)CCO1 74240152 572468595 /nfs/dbraw/zinc/46/85/95/572468595.db2.gz GPEWLXSYPYCNOW-RQJHMYQMSA-N 0 0 197.238 0.811 10 0 ACAERN O=C(c1cnccn1)c1ncccn1 69049081 572468604 /nfs/dbraw/zinc/46/86/04/572468604.db2.gz FBFKYTOVYKRVLG-UHFFFAOYSA-N 0 0 186.174 0.498 10 0 ACAERN CCn1c(C(=O)CN)cnc1COC 74239904 572468626 /nfs/dbraw/zinc/46/86/26/572468626.db2.gz NFGDOUIBCTUWHA-UHFFFAOYSA-N 0 0 197.238 0.191 10 0 ACAERN Cc1nc(C)c(C[C@@H](C[NH3+])C(=O)[O-])[nH]1 74240015 572468652 /nfs/dbraw/zinc/46/86/52/572468652.db2.gz LMFSJNRDTQGUDI-ZETCQYMHSA-N 0 0 197.238 0.229 10 0 ACAERN CCOCCCC(=O)NCC(C)=O 87436122 572468678 /nfs/dbraw/zinc/46/86/78/572468678.db2.gz RTGXREHYPOSRSC-UHFFFAOYSA-N 0 0 187.239 0.508 10 0 ACAERN CN(CCNC#N)C1CC1 61996461 572468679 /nfs/dbraw/zinc/46/86/79/572468679.db2.gz WXPKHWQVISQAES-UHFFFAOYSA-N 0 0 139.202 0.151 10 0 ACAERN COCC[C@@](C)(O)Cc1ncnn1C 83972702 572468711 /nfs/dbraw/zinc/46/87/11/572468711.db2.gz FOVWNNZYLBXCJV-SECBINFHSA-N 0 0 199.254 0.145 10 0 ACAERN CCCOC[C@@H](O)Cc1ncnn1C 83973560 572468736 /nfs/dbraw/zinc/46/87/36/572468736.db2.gz OSEOKORVLNBFJE-QMMMGPOBSA-N 0 0 199.254 0.145 10 0 ACAERN C=C=C(C=C)[C@@H](O)C(=O)OCC 238257884 572468766 /nfs/dbraw/zinc/46/87/66/572468766.db2.gz OPPUQHQKNPQUQW-MRVPVSSYSA-N 0 0 168.192 0.808 10 0 ACAERN CCCOCC(=O)Cc1ncnn1C 83973363 572468817 /nfs/dbraw/zinc/46/88/17/572468817.db2.gz PVAHTTVJTGODMY-UHFFFAOYSA-N 0 0 197.238 0.353 10 0 ACAERN COCCCC(=O)N[C@@H](C)C(C)=O 87436132 572468826 /nfs/dbraw/zinc/46/88/26/572468826.db2.gz LILKZZPITYYUJH-ZETCQYMHSA-N 0 0 187.239 0.507 10 0 ACAERN CCOc1ccc(NCC(N)=O)cn1 87399525 572468872 /nfs/dbraw/zinc/46/88/72/572468872.db2.gz DKZBLRJUXUHFOM-UHFFFAOYSA-N 0 0 195.222 0.378 10 0 ACAERN N[C@@H](c1cocn1)[C@@H](O)c1cnco1 74245391 572471236 /nfs/dbraw/zinc/47/12/36/572471236.db2.gz FEAFNRCSDDRORS-YUMQZZPRSA-N 0 0 195.178 0.396 10 0 ACAERN COCCCC(=O)NCC(C)=O 87436125 572468912 /nfs/dbraw/zinc/46/89/12/572468912.db2.gz LGMJJHVLHPPFFB-UHFFFAOYSA-N 0 0 173.212 0.118 10 0 ACAERN CN(CCOCC1CC1)C(N)=S 87399295 572468929 /nfs/dbraw/zinc/46/89/29/572468929.db2.gz LDOMQIMDNXLSGZ-UHFFFAOYSA-N 0 0 188.296 0.588 10 0 ACAERN C[NH+](C)CCc1[nH]c(C(=O)[O-])cc1N 74240187 572468951 /nfs/dbraw/zinc/46/89/51/572468951.db2.gz XMLPUANDYVRJHJ-UHFFFAOYSA-N 0 0 197.238 0.399 10 0 ACAERN CC(=O)c1ccnc(OCCO)c1 87400564 572468976 /nfs/dbraw/zinc/46/89/76/572468976.db2.gz UWNQYOIGZJPFHH-UHFFFAOYSA-N 0 0 181.191 0.655 10 0 ACAERN CCOCC(=O)C=C(O)CC 238258613 572468977 /nfs/dbraw/zinc/46/89/77/572468977.db2.gz QUQLBACXVAJLLI-UHFFFAOYSA-N 0 0 158.197 0.961 10 0 ACAERN CCO[C@@H](C)[C@@H](O)Cc1ncnn1C 83973625 572468978 /nfs/dbraw/zinc/46/89/78/572468978.db2.gz RBFPRKNAIVSTLO-YUMQZZPRSA-N 0 0 199.254 0.144 10 0 ACAERN Cc1nc(C(C)C)n(O)c1C(=O)CN 74239906 572468980 /nfs/dbraw/zinc/46/89/80/572468980.db2.gz RFVACPLDLRMBBK-UHFFFAOYSA-N 0 0 197.238 0.694 10 0 ACAERN CCO[C@H](C)C(=O)Cc1ncnn1C 83973428 572468986 /nfs/dbraw/zinc/46/89/86/572468986.db2.gz OBUWVOFDDBSSNQ-SSDOTTSWSA-N 0 0 197.238 0.352 10 0 ACAERN CC[C@@H](C)[C@H](O)Cc1ncnn1C 83972882 572469008 /nfs/dbraw/zinc/46/90/08/572469008.db2.gz BBXLAAMRLMFARQ-HTQZYQBOSA-N 0 0 183.255 0.765 10 0 ACAERN CCc1n[nH]c(CCCOC)n1 87436204 572469024 /nfs/dbraw/zinc/46/90/24/572469024.db2.gz OUFPOBSQGUCTGD-UHFFFAOYSA-N 0 0 169.228 0.946 10 0 ACAERN COC[C@](C)(O)c1cnccn1 69048898 572469062 /nfs/dbraw/zinc/46/90/62/572469062.db2.gz NBIOWEGQTUHNNE-QMMMGPOBSA-N 0 0 168.196 0.331 10 0 ACAERN CCOC(=O)[C@H](O)C(=O)C(C)(C)C 238257782 572469078 /nfs/dbraw/zinc/46/90/78/572469078.db2.gz TUZOMDIOKAKOHB-ZCFIWIBFSA-N 0 0 188.223 0.526 10 0 ACAERN COCc1cccc([C@@H](O)C(N)=O)c1 83968778 572469079 /nfs/dbraw/zinc/46/90/79/572469079.db2.gz DFKGXTGYJFHHRA-SECBINFHSA-N 0 0 195.218 0.352 10 0 ACAERN Cc1cc([C@H](CC(=O)[O-])[NH+](C)C)[nH]n1 74240069 572469136 /nfs/dbraw/zinc/46/91/36/572469136.db2.gz CGHXBBLFXKGZFW-QMMMGPOBSA-N 0 0 197.238 0.796 10 0 ACAERN CCOCC(=O)CCC(C)=O 238258667 572469149 /nfs/dbraw/zinc/46/91/49/572469149.db2.gz RVDXXUWBAWMKSF-UHFFFAOYSA-N 0 0 158.197 0.961 10 0 ACAERN CC[C@@](O)(Cc1ncnn1C)C1CC1 83973086 572469157 /nfs/dbraw/zinc/46/91/57/572469157.db2.gz SMIXSQHZABOGRB-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN N[C@H](c1cnccn1)c1ncccn1 69049179 572469176 /nfs/dbraw/zinc/46/91/76/572469176.db2.gz IXYWIFWNPCUQMD-MRVPVSSYSA-N 0 0 187.206 0.315 10 0 ACAERN CC[C@H](C)[C@@H](O)Cc1ncnn1C 83972888 572469198 /nfs/dbraw/zinc/46/91/98/572469198.db2.gz BBXLAAMRLMFARQ-YUMQZZPRSA-N 0 0 183.255 0.765 10 0 ACAERN COCc1ccccc1[C@H](O)C(N)=O 83969223 572469232 /nfs/dbraw/zinc/46/92/32/572469232.db2.gz UOKYXPFMYNPEKV-VIFPVBQESA-N 0 0 195.218 0.352 10 0 ACAERN Cc1n[nH]c(C)c1C[C@@H](C[NH3+])C(=O)[O-] 74240027 572469271 /nfs/dbraw/zinc/46/92/71/572469271.db2.gz FASIGMHTCZBBSK-ZETCQYMHSA-N 0 0 197.238 0.229 10 0 ACAERN CCOC(=O)[C@@H](O)[C@@](C)(CC)OC 238258614 572469272 /nfs/dbraw/zinc/46/92/72/572469272.db2.gz AFWVXGHELZJBPZ-VXNVDRBHSA-N 0 0 190.239 0.726 10 0 ACAERN CCC(=O)[C@H](C)Cc1ncnn1C 83971852 572469305 /nfs/dbraw/zinc/46/93/05/572469305.db2.gz FIOYFCMBXXUCEI-SSDOTTSWSA-N 0 0 181.239 0.973 10 0 ACAERN CC(C)C[C@H](O)Cc1ncnn1C 83972927 572469323 /nfs/dbraw/zinc/46/93/23/572469323.db2.gz WNJNBGBGKNSOQO-QMMMGPOBSA-N 0 0 183.255 0.765 10 0 ACAERN CCn1[n-]c(C)c(CC[NH3+])c1=O 69051113 572469326 /nfs/dbraw/zinc/46/93/26/572469326.db2.gz QNYVFMZIKIUEEG-SSDOTTSWSA-N 0 0 169.228 0.189 10 0 ACAERN CCC(=O)CCc1ncnn1C 83971802 572469329 /nfs/dbraw/zinc/46/93/29/572469329.db2.gz MOMYTCANRRLNRY-UHFFFAOYSA-N 0 0 167.212 0.727 10 0 ACAERN CCOC(=O)[C@H](O)CC1=NCCC1 238258168 572469339 /nfs/dbraw/zinc/46/93/39/572469339.db2.gz DGBKKSLRCDGKDQ-MRVPVSSYSA-N 0 0 185.223 0.535 10 0 ACAERN CCOC(=O)[C@H](O)C(C)(C)OC 238257861 572469383 /nfs/dbraw/zinc/46/93/83/572469383.db2.gz WTFSJPRFPHHCEO-LURJTMIESA-N 0 0 176.212 0.335 10 0 ACAERN CCC[C@@H](O)[C@@H](O)CCOC 238257880 572469412 /nfs/dbraw/zinc/46/94/12/572469412.db2.gz YCHHPMXKMWYKOB-SFYZADRCSA-N 0 0 162.229 0.545 10 0 ACAERN COCC[C@](C)(O)Cc1ncnn1C 83972706 572469453 /nfs/dbraw/zinc/46/94/53/572469453.db2.gz FOVWNNZYLBXCJV-VIFPVBQESA-N 0 0 199.254 0.145 10 0 ACAERN COc1nonc1-c1ocnc1C=O 74245543 572469471 /nfs/dbraw/zinc/46/94/71/572469471.db2.gz AOJKOEQTTQHUGT-UHFFFAOYSA-N 0 0 195.134 0.546 10 0 ACAERN CCO[C@@H](C)[C@H](O)Cc1ncnn1C 83973620 572469483 /nfs/dbraw/zinc/46/94/83/572469483.db2.gz RBFPRKNAIVSTLO-JGVFFNPUSA-N 0 0 199.254 0.144 10 0 ACAERN COC[C@H](C)Cc1n[nH]c(C)n1 87436198 572469504 /nfs/dbraw/zinc/46/95/04/572469504.db2.gz PBPRHQVPMKXSJW-ZCFIWIBFSA-N 0 0 169.228 0.938 10 0 ACAERN CC[C@H](Cc1ncnn1C)C(C)=O 83971816 572469512 /nfs/dbraw/zinc/46/95/12/572469512.db2.gz VZPSEXQUILFLRK-MRVPVSSYSA-N 0 0 181.239 0.973 10 0 ACAERN CCSCC(=O)Cc1ncnn1C 83973437 572469568 /nfs/dbraw/zinc/46/95/68/572469568.db2.gz JHPOHRYKAIZAEK-UHFFFAOYSA-N 0 0 199.279 0.680 10 0 ACAERN CC[C@@](O)(COC)Cc1ncnn1C 83973027 572469591 /nfs/dbraw/zinc/46/95/91/572469591.db2.gz LDCZGUFPBFEYSG-VIFPVBQESA-N 0 0 199.254 0.145 10 0 ACAERN CCCC[C@H](O)Cc1ncnn1C 83972949 572469595 /nfs/dbraw/zinc/46/95/95/572469595.db2.gz SBEFPPVESWLOOU-QMMMGPOBSA-N 0 0 183.255 0.909 10 0 ACAERN CC[C@@H](Cc1ncnn1C)C(C)=O 83971812 572469617 /nfs/dbraw/zinc/46/96/17/572469617.db2.gz VZPSEXQUILFLRK-QMMMGPOBSA-N 0 0 181.239 0.973 10 0 ACAERN CCC[C@H](O)Cc1ncnn1C 83972924 572469644 /nfs/dbraw/zinc/46/96/44/572469644.db2.gz LDZZCIQDKAOERQ-ZETCQYMHSA-N 0 0 169.228 0.519 10 0 ACAERN CCCC[C@@H](O)Cc1ncnn1C 83972950 572469667 /nfs/dbraw/zinc/46/96/67/572469667.db2.gz SBEFPPVESWLOOU-MRVPVSSYSA-N 0 0 183.255 0.909 10 0 ACAERN COCCCC(=O)N[C@H](C)C(C)=O 87436133 572469668 /nfs/dbraw/zinc/46/96/68/572469668.db2.gz LILKZZPITYYUJH-SSDOTTSWSA-N 0 0 187.239 0.507 10 0 ACAERN COC[C@@H](C)CC(=O)NCC(C)=O 87436123 572469672 /nfs/dbraw/zinc/46/96/72/572469672.db2.gz CACWVGVXHKXNGJ-ZETCQYMHSA-N 0 0 187.239 0.364 10 0 ACAERN COCc1ccccc1CNN 83969119 572469699 /nfs/dbraw/zinc/46/96/99/572469699.db2.gz CZCYYUNFLSTCRH-UHFFFAOYSA-N 0 0 166.224 0.796 10 0 ACAERN CCOC[C@@H](C)NCc1ncnn1C 83970901 572469728 /nfs/dbraw/zinc/46/97/28/572469728.db2.gz CBIDDTYRZDWGGX-MRVPVSSYSA-N 0 0 198.270 0.330 10 0 ACAERN CCc1c[nH]c([C@H](CC[NH3+])C(=O)[O-])n1 74240049 572469733 /nfs/dbraw/zinc/46/97/33/572469733.db2.gz JTIULZQSGUFLBV-ZETCQYMHSA-N 0 0 197.238 0.489 10 0 ACAERN CC1=NC(=O)N(C[C@H]2CCCO2)C1N 74240180 572469760 /nfs/dbraw/zinc/46/97/60/572469760.db2.gz FBZGEYJIFZMKTG-SSDOTTSWSA-N 0 0 197.238 0.658 10 0 ACAERN CC[C@](O)(COC)Cc1ncnn1C 83973026 572469777 /nfs/dbraw/zinc/46/97/77/572469777.db2.gz LDCZGUFPBFEYSG-SECBINFHSA-N 0 0 199.254 0.145 10 0 ACAERN CCOC(=O)[C@H](O)c1ccn(C)c1 238259488 572469779 /nfs/dbraw/zinc/46/97/79/572469779.db2.gz FFFVDVJQXIXIDU-MRVPVSSYSA-N 0 0 183.207 0.622 10 0 ACAERN COCc1cccc([C@H](O)C(N)=O)c1 83968777 572469787 /nfs/dbraw/zinc/46/97/87/572469787.db2.gz DFKGXTGYJFHHRA-VIFPVBQESA-N 0 0 195.218 0.352 10 0 ACAERN CC[C@](O)(Cc1ncnn1C)C1CC1 83973087 572469790 /nfs/dbraw/zinc/46/97/90/572469790.db2.gz SMIXSQHZABOGRB-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN Cc1nc([C@@H]2COCCN2N)c(C)o1 74240184 572469791 /nfs/dbraw/zinc/46/97/91/572469791.db2.gz XBXNVXXCGMXJLY-QMMMGPOBSA-N 0 0 197.238 0.538 10 0 ACAERN C[C@H](O)c1ccnc(N(C)CCO)c1 87414467 572469807 /nfs/dbraw/zinc/46/98/07/572469807.db2.gz DFDVLURVVOSOTL-QMMMGPOBSA-N 0 0 196.250 0.563 10 0 ACAERN CSc1cc(-n2cncn2)ncn1 235069826 572469827 /nfs/dbraw/zinc/46/98/27/572469827.db2.gz UIWATMUURHRQKK-UHFFFAOYSA-N 0 0 193.235 0.779 10 0 ACAERN CCC(O)(CC)Cc1ncnn1C 83972678 572469832 /nfs/dbraw/zinc/46/98/32/572469832.db2.gz VVKWFMJMNTWTOH-UHFFFAOYSA-N 0 0 183.255 0.909 10 0 ACAERN C[NH+](C)[C@@]1(C(=O)[O-])CCN(C2CC2)C1 61992031 572469835 /nfs/dbraw/zinc/46/98/35/572469835.db2.gz RBJVZTZCJZKLHC-JTQLQIEISA-N 0 0 198.266 0.240 10 0 ACAERN CCCOc1cc(N)nc(OC)n1 238257543 572469862 /nfs/dbraw/zinc/46/98/62/572469862.db2.gz NRRJGWDLOPNMEC-UHFFFAOYSA-N 0 0 183.211 0.856 10 0 ACAERN C[C@H]1C[C@@H](c2nc(CN)no2)CCO1 74240166 572469874 /nfs/dbraw/zinc/46/98/74/572469874.db2.gz VJAKANRUFKQRFN-BQBZGAKWSA-N 0 0 197.238 0.811 10 0 ACAERN Cc1nc(CNCC2CC(O)C2)no1 235928652 572472522 /nfs/dbraw/zinc/47/25/22/572472522.db2.gz PATZDVORRXKUBF-UHFFFAOYSA-N 0 0 197.238 0.239 10 0 ACAERN CCCC(=O)NCCC1OCCO1 62004170 572469915 /nfs/dbraw/zinc/46/99/15/572469915.db2.gz MLHDYWNXONLBHS-UHFFFAOYSA-N 0 0 187.239 0.666 10 0 ACAERN CCC(=O)NCCC1OCCO1 62004169 572469929 /nfs/dbraw/zinc/46/99/29/572469929.db2.gz UDMQRNFXYMKEMI-UHFFFAOYSA-N 0 0 173.212 0.276 10 0 ACAERN CCC(CC)OC[C@H]([NH3+])C(=O)[O-] 308039583 572472524 /nfs/dbraw/zinc/47/25/24/572472524.db2.gz MRDGASYGQNFELA-ZETCQYMHSA-N 0 0 175.228 0.604 10 0 ACAERN Cc1n[nH]c(C[C@@H](C[NH3+])C(=O)[O-])c1C 74240019 572469935 /nfs/dbraw/zinc/46/99/35/572469935.db2.gz HKFFUKAHSRTGGC-ZETCQYMHSA-N 0 0 197.238 0.229 10 0 ACAERN CCC[C@](CO)(COC)[C@@H](C)O 238257896 572469936 /nfs/dbraw/zinc/46/99/36/572469936.db2.gz RUCWSNQDRHVWNY-BDAKNGLRSA-N 0 0 176.256 0.792 10 0 ACAERN CCc1c[nH]c([C@@H](CC[NH3+])C(=O)[O-])n1 74240047 572469944 /nfs/dbraw/zinc/46/99/44/572469944.db2.gz JTIULZQSGUFLBV-SSDOTTSWSA-N 0 0 197.238 0.489 10 0 ACAERN CCC(=O)[C@@H](C)Cc1ncnn1C 83971851 572469998 /nfs/dbraw/zinc/46/99/98/572469998.db2.gz FIOYFCMBXXUCEI-ZETCQYMHSA-N 0 0 181.239 0.973 10 0 ACAERN CC(C)CC(=O)Cc1ncnn1C 83973306 572470024 /nfs/dbraw/zinc/47/00/24/572470024.db2.gz ACWVKOLKVMHZGU-UHFFFAOYSA-N 0 0 181.239 0.973 10 0 ACAERN CCOC(=O)Cc1cc(N)cc(=O)[nH]1 238258315 572470056 /nfs/dbraw/zinc/47/00/56/572470056.db2.gz KYKBAASCXILMGJ-UHFFFAOYSA-N 0 0 196.206 0.063 10 0 ACAERN CCOc1ccc(NCCO)cn1 87399526 572470089 /nfs/dbraw/zinc/47/00/89/572470089.db2.gz GDXFRPXETRMZKQ-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN CCOC(=O)[C@H]1C=C1[C@H](O)CC 238260687 572472535 /nfs/dbraw/zinc/47/25/35/572472535.db2.gz LBYBQCGSIJGNBH-JGVFFNPUSA-N 0 0 170.208 0.877 10 0 ACAERN CCN(C[C@H](C)O)C(=O)CSC 308038394 572470115 /nfs/dbraw/zinc/47/01/15/572470115.db2.gz LVDAFVZIFNRYBX-ZETCQYMHSA-N 0 0 191.296 0.579 10 0 ACAERN CC[NH+](CC)[C@@H](C(=O)[O-])c1cnc[nH]1 74239978 572470152 /nfs/dbraw/zinc/47/01/52/572470152.db2.gz QTNDJVNBHHXCIS-MRVPVSSYSA-N 0 0 197.238 0.877 10 0 ACAERN COCCCC(=O)Cc1ncnn1C 83973435 572470175 /nfs/dbraw/zinc/47/01/75/572470175.db2.gz BAMQOIYUCSJRBZ-UHFFFAOYSA-N 0 0 197.238 0.353 10 0 ACAERN COCc1ccc(CNN)cc1 83969632 572470180 /nfs/dbraw/zinc/47/01/80/572470180.db2.gz WBDZFGFBABENIG-UHFFFAOYSA-N 0 0 166.224 0.796 10 0 ACAERN C/C=C\CS(=O)(=O)C[C@H](C)CO 308039847 572470234 /nfs/dbraw/zinc/47/02/34/572470234.db2.gz MRHWAJATZWWHNC-TUUFMJSCSA-N 0 0 192.280 0.606 10 0 ACAERN CCC[C@@H](O)Cc1ncnn1C 83972925 572470249 /nfs/dbraw/zinc/47/02/49/572470249.db2.gz LDZZCIQDKAOERQ-SSDOTTSWSA-N 0 0 169.228 0.519 10 0 ACAERN C[C@@H]1C[C@@H](c2nc(CN)no2)CCO1 74240163 572470258 /nfs/dbraw/zinc/47/02/58/572470258.db2.gz VJAKANRUFKQRFN-RQJHMYQMSA-N 0 0 197.238 0.811 10 0 ACAERN COCCC[C@@H](O)Cc1ncnn1C 83973637 572470266 /nfs/dbraw/zinc/47/02/66/572470266.db2.gz WIBHGGZHEVKRAQ-MRVPVSSYSA-N 0 0 199.254 0.145 10 0 ACAERN COC[C@H](C)CC(=O)NCC(C)=O 87436124 572470270 /nfs/dbraw/zinc/47/02/70/572470270.db2.gz CACWVGVXHKXNGJ-SSDOTTSWSA-N 0 0 187.239 0.364 10 0 ACAERN Cc1nc(CNC[C@@H]2CCOC2)no1 235931298 572472551 /nfs/dbraw/zinc/47/25/51/572472551.db2.gz MQCBKDODSNBNIQ-QMMMGPOBSA-N 0 0 197.238 0.504 10 0 ACAERN CC[NH+](CC)[C@H](C(=O)[O-])c1cnc[nH]1 74239976 572470325 /nfs/dbraw/zinc/47/03/25/572470325.db2.gz QTNDJVNBHHXCIS-QMMMGPOBSA-N 0 0 197.238 0.877 10 0 ACAERN CCO[C@H](C)[C@@H](O)Cc1ncnn1C 83973627 572470345 /nfs/dbraw/zinc/47/03/45/572470345.db2.gz RBFPRKNAIVSTLO-SFYZADRCSA-N 0 0 199.254 0.144 10 0 ACAERN N[C@@H](c1cnco1)[C@H](O)c1cocn1 74245381 572472555 /nfs/dbraw/zinc/47/25/55/572472555.db2.gz PEROUYSZCCPSKS-JGVFFNPUSA-N 0 0 195.178 0.396 10 0 ACAERN COCc1ccc([C@H](O)C(N)=O)cc1 83969787 572470382 /nfs/dbraw/zinc/47/03/82/572470382.db2.gz GKYWSROGGMCUTN-VIFPVBQESA-N 0 0 195.218 0.352 10 0 ACAERN C[C@@H](O)c1ccnc(N(C)CCO)c1 87414468 572470398 /nfs/dbraw/zinc/47/03/98/572470398.db2.gz DFDVLURVVOSOTL-MRVPVSSYSA-N 0 0 196.250 0.563 10 0 ACAERN COCc1nc2c(o1)CC[C@H](CO)C2 74240236 572470453 /nfs/dbraw/zinc/47/04/53/572470453.db2.gz QCGZSPUDXKXFNX-ZETCQYMHSA-N 0 0 197.234 0.918 10 0 ACAERN CC[C@H](C)C(=O)Cc1ncnn1C 83973406 572470456 /nfs/dbraw/zinc/47/04/56/572470456.db2.gz MIZSEGPBQQBSJW-ZETCQYMHSA-N 0 0 181.239 0.973 10 0 ACAERN COC[C@@H](C)Cc1nnc(N)s1 87436166 572470457 /nfs/dbraw/zinc/47/04/57/572470457.db2.gz ZQBAGNCULICPKM-YFKPBYRVSA-N 0 0 187.268 0.945 10 0 ACAERN C=Cn1cc(CNOC)cn1 234742466 572470463 /nfs/dbraw/zinc/47/04/63/572470463.db2.gz PAODFZOSZUMTKC-UHFFFAOYSA-N 0 0 153.185 0.635 10 0 ACAERN COC(=O)NCCC1OCCO1 62004174 572470473 /nfs/dbraw/zinc/47/04/73/572470473.db2.gz BVUVEWYRBISEND-UHFFFAOYSA-N 0 0 175.184 0.105 10 0 ACAERN COCCC[C@H](O)Cc1ncnn1C 83973639 572470477 /nfs/dbraw/zinc/47/04/77/572470477.db2.gz WIBHGGZHEVKRAQ-QMMMGPOBSA-N 0 0 199.254 0.145 10 0 ACAERN COCCNc1ncc(CO)s1 308039184 572470510 /nfs/dbraw/zinc/47/05/10/572470510.db2.gz MMEQRKNWOOXHGN-UHFFFAOYSA-N 0 0 188.252 0.694 10 0 ACAERN CC[C@H](C)NC(=O)c1nnc(C)o1 62024152 572472560 /nfs/dbraw/zinc/47/25/60/572472560.db2.gz VIKVAIZWEAGXCW-YFKPBYRVSA-N 0 0 183.211 0.906 10 0 ACAERN CC[C@H](C)[C@H](O)Cc1ncnn1C 83972884 572470516 /nfs/dbraw/zinc/47/05/16/572470516.db2.gz BBXLAAMRLMFARQ-JGVFFNPUSA-N 0 0 183.255 0.765 10 0 ACAERN CCOC(=O)C=C(C)NC[C@H](C)O 308039515 572470540 /nfs/dbraw/zinc/47/05/40/572470540.db2.gz ZOFSYPOHEHFUKA-TVSKSKRASA-N 0 0 187.239 0.424 10 0 ACAERN C[NH+](C)[C@]1(C(=O)[O-])CCN(C2CC2)C1 61992030 572470566 /nfs/dbraw/zinc/47/05/66/572470566.db2.gz RBJVZTZCJZKLHC-SNVBAGLBSA-N 0 0 198.266 0.240 10 0 ACAERN C[NH+](C)[C@@H](CCC(=O)[O-])c1cn[nH]c1 74240102 572470575 /nfs/dbraw/zinc/47/05/75/572470575.db2.gz HLQZNOQAFYQZNI-QMMMGPOBSA-N 0 0 197.238 0.877 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H]1NCCS1 238259034 572475071 /nfs/dbraw/zinc/47/50/71/572475071.db2.gz XSWQKWWGURUQCW-RQJHMYQMSA-N 0 0 189.280 0.991 10 0 ACAERN CCO[C@@H](C)C(=O)Cc1ncnn1C 83973426 572470667 /nfs/dbraw/zinc/47/06/67/572470667.db2.gz OBUWVOFDDBSSNQ-ZETCQYMHSA-N 0 0 197.238 0.352 10 0 ACAERN CCCC[S@@](=O)OC[C@H](C)O 238258357 572470733 /nfs/dbraw/zinc/47/07/33/572470733.db2.gz TVHHKKZBFHJWMD-CPCISQLKSA-N 0 0 180.269 0.848 10 0 ACAERN CCOC(=O)Cc1cc(C)cc(=O)[nH]1 238257595 572470746 /nfs/dbraw/zinc/47/07/46/572470746.db2.gz QZGKTXMDOIPFMR-UHFFFAOYSA-N 0 0 195.218 0.789 10 0 ACAERN CSC[C@H](O)Cc1ncnn1C 83973598 572470781 /nfs/dbraw/zinc/47/07/81/572470781.db2.gz MDIILACHDUHYHG-ZCFIWIBFSA-N 0 0 187.268 0.082 10 0 ACAERN CSC[C@@H](O)Cc1ncnn1C 83973596 572470783 /nfs/dbraw/zinc/47/07/83/572470783.db2.gz MDIILACHDUHYHG-LURJTMIESA-N 0 0 187.268 0.082 10 0 ACAERN C/C=C\C(=O)OCC(=O)C(F)F 308039881 572470797 /nfs/dbraw/zinc/47/07/97/572470797.db2.gz MTNLCBHKIPFJQX-IHWYPQMZSA-N 0 0 178.134 0.940 10 0 ACAERN CCCC(=O)Cc1ncnn1C 83973326 572470812 /nfs/dbraw/zinc/47/08/12/572470812.db2.gz SLQNHSCYKFSDMV-UHFFFAOYSA-N 0 0 167.212 0.727 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)OCCF 308039144 572470846 /nfs/dbraw/zinc/47/08/46/572470846.db2.gz MJUSVZAOWJZDIJ-NKWVEPMBSA-N 0 0 178.203 0.906 10 0 ACAERN CCOC(=O)c1cc(N)cc(OC)n1 238258452 572470857 /nfs/dbraw/zinc/47/08/57/572470857.db2.gz LQGOUYXTTMXNJV-UHFFFAOYSA-N 0 0 196.206 0.849 10 0 ACAERN COCc1ccccc1[C@@H]([NH3+])C(=O)[O-] 83969121 572470860 /nfs/dbraw/zinc/47/08/60/572470860.db2.gz IBMIABPBXUYXEP-SECBINFHSA-N 0 0 195.218 0.917 10 0 ACAERN CCOC(=O)[C@@H](O)/C(C)=C/COC 238257311 572470862 /nfs/dbraw/zinc/47/08/62/572470862.db2.gz CLAVWZNKXJPNRC-IVGLGHLBSA-N 0 0 188.223 0.503 10 0 ACAERN CCOC(=O)Cc1cc(N)n[nH]1 238258429 572470866 /nfs/dbraw/zinc/47/08/66/572470866.db2.gz OJLGFZSGCYBYQZ-UHFFFAOYSA-N 0 0 169.184 0.098 10 0 ACAERN CCOC(=O)[C@H](O)C/C=C/F 238258354 572470898 /nfs/dbraw/zinc/47/08/98/572470898.db2.gz HTKBQYZYCIXFRH-MXTDHUQFSA-N 0 0 162.160 0.784 10 0 ACAERN CCCOC[C@H](O)Cc1ncnn1C 83973556 572470907 /nfs/dbraw/zinc/47/09/07/572470907.db2.gz OSEOKORVLNBFJE-MRVPVSSYSA-N 0 0 199.254 0.145 10 0 ACAERN CC[C@@H](C)C(=O)Cc1ncnn1C 83973404 572470934 /nfs/dbraw/zinc/47/09/34/572470934.db2.gz MIZSEGPBQQBSJW-SSDOTTSWSA-N 0 0 181.239 0.973 10 0 ACAERN CCOC(=O)Cc1cc(N)cc[nH+]1 238258416 572470936 /nfs/dbraw/zinc/47/09/36/572470936.db2.gz CPAGAAIHTOWBQH-UHFFFAOYSA-N 0 0 180.207 0.769 10 0 ACAERN COCc1ccccc1[C@@H](O)C(N)=O 83969224 572470968 /nfs/dbraw/zinc/47/09/68/572470968.db2.gz UOKYXPFMYNPEKV-SECBINFHSA-N 0 0 195.218 0.352 10 0 ACAERN CCOC(=O)[C@@H](O)[C@@H](N)c1ccco1 238258363 572470969 /nfs/dbraw/zinc/47/09/69/572470969.db2.gz RMNKREVBVXNBBG-YUMQZZPRSA-N 0 0 199.206 0.203 10 0 ACAERN C[NH2+]C[C@H](O)c1cc([O-])ccc1C=O 74245013 572471019 /nfs/dbraw/zinc/47/10/19/572471019.db2.gz AHXHMEQAXMKXAN-JTQLQIEISA-N 0 0 195.218 0.458 10 0 ACAERN Cc1nnc(-c2noc([C@H](C)N)n2)o1 74245377 572471027 /nfs/dbraw/zinc/47/10/27/572471027.db2.gz ZXZBTOGDUAPXHJ-VKHMYHEASA-N 0 0 195.182 0.448 10 0 ACAERN COCc1ccc([C@@H](O)C(N)=O)cc1 83969789 572471049 /nfs/dbraw/zinc/47/10/49/572471049.db2.gz GKYWSROGGMCUTN-SECBINFHSA-N 0 0 195.218 0.352 10 0 ACAERN CCCC[S@@](=O)OC[C@@H](C)O 238258349 572471050 /nfs/dbraw/zinc/47/10/50/572471050.db2.gz TVHHKKZBFHJWMD-HQJQHLMTSA-N 0 0 180.269 0.848 10 0 ACAERN CCOC(=O)[C@H](O)[C@@H](N)c1ccco1 238258735 572471063 /nfs/dbraw/zinc/47/10/63/572471063.db2.gz RMNKREVBVXNBBG-JGVFFNPUSA-N 0 0 199.206 0.203 10 0 ACAERN CCO[C@H](C)[C@H](O)Cc1ncnn1C 83973623 572471104 /nfs/dbraw/zinc/47/11/04/572471104.db2.gz RBFPRKNAIVSTLO-HTQZYQBOSA-N 0 0 199.254 0.144 10 0 ACAERN CCc1nc2c(o1)C(=O)[C@@H](N)N(C)C2 74244754 572471125 /nfs/dbraw/zinc/47/11/25/572471125.db2.gz BIOKKGZHQMYGPX-VIFPVBQESA-N 0 0 195.222 0.150 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)OCCF 308039146 572471126 /nfs/dbraw/zinc/47/11/26/572471126.db2.gz MJUSVZAOWJZDIJ-RQJHMYQMSA-N 0 0 178.203 0.906 10 0 ACAERN CCC(=O)NCCC1OCCCO1 62004176 572471154 /nfs/dbraw/zinc/47/11/54/572471154.db2.gz RCCPEDQYWLUMJE-UHFFFAOYSA-N 0 0 187.239 0.666 10 0 ACAERN C[C@@H]1c2c[nH]nc2[C@H](C(=O)[O-])C[N@H+]1C 74244930 572471155 /nfs/dbraw/zinc/47/11/55/572471155.db2.gz CDCHXQYJGYCVKO-IYSWYEEDSA-N 0 0 195.222 0.584 10 0 ACAERN N[C@@H](c1cnco1)[C@@H](O)c1cocn1 74245384 572471171 /nfs/dbraw/zinc/47/11/71/572471171.db2.gz PEROUYSZCCPSKS-YUMQZZPRSA-N 0 0 195.178 0.396 10 0 ACAERN CCOC(=O)Cc1cc[nH]c(=O)c1F 238258703 572471192 /nfs/dbraw/zinc/47/11/92/572471192.db2.gz GNCAHEAHBWSCDR-UHFFFAOYSA-N 0 0 199.181 0.620 10 0 ACAERN COCc1cccc([C@@H]([NH3+])C(=O)[O-])c1 83968674 572471260 /nfs/dbraw/zinc/47/12/60/572471260.db2.gz DCYIHLWBTZEINZ-SECBINFHSA-N 0 0 195.218 0.917 10 0 ACAERN CCOC(=O)NCCC1OCCO1 62004175 572471263 /nfs/dbraw/zinc/47/12/63/572471263.db2.gz YLROIWOWVNBYIF-UHFFFAOYSA-N 0 0 189.211 0.496 10 0 ACAERN CC(C)C[C@@H](O)Cc1ncnn1C 83972929 572471358 /nfs/dbraw/zinc/47/13/58/572471358.db2.gz WNJNBGBGKNSOQO-MRVPVSSYSA-N 0 0 183.255 0.765 10 0 ACAERN CCOc1ccncc1[C@@H](O)CCO 238260783 572475040 /nfs/dbraw/zinc/47/50/40/572475040.db2.gz AVYYLLUHSNSMNV-VIFPVBQESA-N 0 0 197.234 0.896 10 0 ACAERN COCc1ccccc1[C@H]([NH3+])C(=O)[O-] 83969120 572471484 /nfs/dbraw/zinc/47/14/84/572471484.db2.gz IBMIABPBXUYXEP-VIFPVBQESA-N 0 0 195.218 0.917 10 0 ACAERN Cc1coc(CN2CC(O)C2)c1C=O 74245132 572471505 /nfs/dbraw/zinc/47/15/05/572471505.db2.gz ZHFVRJLBFNOMJO-UHFFFAOYSA-N 0 0 195.218 0.577 10 0 ACAERN CCC[C@@H](O)[C@@H](O)COC(C)=O 238257931 572471538 /nfs/dbraw/zinc/47/15/38/572471538.db2.gz OPDYIOHIRPMXRT-SFYZADRCSA-N 0 0 176.212 0.071 10 0 ACAERN CCN(CCC1CC1)S(N)(=O)=O 308039552 572471548 /nfs/dbraw/zinc/47/15/48/572471548.db2.gz MQBQBORGBZKTSL-UHFFFAOYSA-N 0 0 192.284 0.312 10 0 ACAERN C[C@H]1Cc2ncn(C)c2[C@H](C(=O)[O-])[NH2+]1 74244795 572471551 /nfs/dbraw/zinc/47/15/51/572471551.db2.gz HSWOREXEPVGLFZ-CAHLUQPWSA-N 0 0 195.222 0.080 10 0 ACAERN CC[C@@H](O)CCc1ncnn1C 83974876 572475050 /nfs/dbraw/zinc/47/50/50/572475050.db2.gz NORIYTHBSTUKGS-SSDOTTSWSA-N 0 0 169.228 0.519 10 0 ACAERN C[C@@H](O)C[C@H](C)Cc1ncnn1C 83976529 572475151 /nfs/dbraw/zinc/47/51/51/572475151.db2.gz QBLJJKQWDJAUFE-JGVFFNPUSA-N 0 0 183.255 0.765 10 0 ACAERN COCc1cccc(CNN)c1 83968672 572471570 /nfs/dbraw/zinc/47/15/70/572471570.db2.gz ASHKQTVVLKBAGQ-UHFFFAOYSA-N 0 0 166.224 0.796 10 0 ACAERN CC(C)C(=O)CCc1ncnn1C 83971805 572471604 /nfs/dbraw/zinc/47/16/04/572471604.db2.gz DWMJKZFNIWGGRH-UHFFFAOYSA-N 0 0 181.239 0.973 10 0 ACAERN CC(C)(O)CCC(=O)OCCO 308038801 572471614 /nfs/dbraw/zinc/47/16/14/572471614.db2.gz LZIHRPHYLZVSAT-UHFFFAOYSA-N 0 0 176.212 0.073 10 0 ACAERN Cc1cc([C@H]2CC(=O)NCCN2)no1 74244873 572471634 /nfs/dbraw/zinc/47/16/34/572471634.db2.gz VVFXGLLCUTVRDL-SSDOTTSWSA-N 0 0 195.222 0.134 10 0 ACAERN C[C@@H]1Cc2ncn(C)c2[C@H](C(=O)[O-])[NH2+]1 74244794 572471717 /nfs/dbraw/zinc/47/17/17/572471717.db2.gz HSWOREXEPVGLFZ-IYSWYEEDSA-N 0 0 195.222 0.080 10 0 ACAERN C[C@H](C(=O)[O-])C1C[NH+](C2CC2)C1 235071151 572471742 /nfs/dbraw/zinc/47/17/42/572471742.db2.gz IRYIQXPFIWNRML-LURJTMIESA-N 0 0 169.224 0.801 10 0 ACAERN C[C@@H]1Cc2ncn(C)c2[C@@H](C(=O)[O-])[NH2+]1 74244796 572471743 /nfs/dbraw/zinc/47/17/43/572471743.db2.gz HSWOREXEPVGLFZ-VDTYLAMSSA-N 0 0 195.222 0.080 10 0 ACAERN CCC[C@](CO)(COC)[C@H](C)O 238257907 572471750 /nfs/dbraw/zinc/47/17/50/572471750.db2.gz RUCWSNQDRHVWNY-IUCAKERBSA-N 0 0 176.256 0.792 10 0 ACAERN Cc1cc(C=O)c(CN2CC(O)C2)o1 74245148 572471760 /nfs/dbraw/zinc/47/17/60/572471760.db2.gz OBHPVRSNYUXFAB-UHFFFAOYSA-N 0 0 195.218 0.577 10 0 ACAERN OCCCOc1ncc(CO)s1 308039166 572471775 /nfs/dbraw/zinc/47/17/75/572471775.db2.gz MKWBSSHJIVDNGR-UHFFFAOYSA-N 0 0 189.236 0.397 10 0 ACAERN CCc1nc2c(n1C)[C@H](C(=O)[O-])NC2 74244841 572471788 /nfs/dbraw/zinc/47/17/88/572471788.db2.gz GUUVAHPKGODFON-SSDOTTSWSA-N 0 0 195.222 0.211 10 0 ACAERN CN(CCO)Cc1csc(N)n1 308039446 572471828 /nfs/dbraw/zinc/47/18/28/572471828.db2.gz MNCCKPGIKXFRPC-UHFFFAOYSA-N 0 0 187.268 0.149 10 0 ACAERN C/C=C\CS(=O)(=O)C[C@@H](C)CO 308039848 572471876 /nfs/dbraw/zinc/47/18/76/572471876.db2.gz MRHWAJATZWWHNC-VEMNSZJBSA-N 0 0 192.280 0.606 10 0 ACAERN N[C@H](c1cnco1)[C@H](O)c1cocn1 74245382 572471882 /nfs/dbraw/zinc/47/18/82/572471882.db2.gz PEROUYSZCCPSKS-HTQZYQBOSA-N 0 0 195.178 0.396 10 0 ACAERN Cn1ncnc1CC[C@@H](O)C1CC1 83974965 572471903 /nfs/dbraw/zinc/47/19/03/572471903.db2.gz MNJSXZUNDXLEGJ-MRVPVSSYSA-N 0 0 181.239 0.519 10 0 ACAERN C/C=C/CS(=O)(=O)C[C@H](C)CO 308039585 572471907 /nfs/dbraw/zinc/47/19/07/572471907.db2.gz MRHWAJATZWWHNC-MPJRPATESA-N 0 0 192.280 0.606 10 0 ACAERN CC(C)Cn1ncnc1CNCCO 83977566 572471910 /nfs/dbraw/zinc/47/19/10/572471910.db2.gz ASRYFWQWRQOUOB-UHFFFAOYSA-N 0 0 198.270 0.016 10 0 ACAERN Nc1ccc([C@H]2COCCN2O)cn1 74244948 572471916 /nfs/dbraw/zinc/47/19/16/572471916.db2.gz QLEFXWKFGLHEJD-MRVPVSSYSA-N 0 0 195.222 0.426 10 0 ACAERN C[C@H]1c2c[nH]nc2[C@@H](C(=O)[O-])C[N@H+]1C 74244936 572471921 /nfs/dbraw/zinc/47/19/21/572471921.db2.gz CDCHXQYJGYCVKO-FSPLSTOPSA-N 0 0 195.222 0.584 10 0 ACAERN CCCn1ncnc1CNOC 83978371 572475061 /nfs/dbraw/zinc/47/50/61/572475061.db2.gz TVJSTCVWIFWZNB-UHFFFAOYSA-N 0 0 170.216 0.339 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)OCCF 308039143 572471970 /nfs/dbraw/zinc/47/19/70/572471970.db2.gz MJUSVZAOWJZDIJ-BQBZGAKWSA-N 0 0 178.203 0.906 10 0 ACAERN CCO[C@@H](NN(C)C)C(C)=O 238260249 572471973 /nfs/dbraw/zinc/47/19/73/572471973.db2.gz PEAXAZFXUAZJLR-SSDOTTSWSA-N 0 0 160.217 0.004 10 0 ACAERN N[C@H](c1cocn1)[C@H](O)c1cnco1 74245390 572471992 /nfs/dbraw/zinc/47/19/92/572471992.db2.gz FEAFNRCSDDRORS-HTQZYQBOSA-N 0 0 195.178 0.396 10 0 ACAERN O=Cc1cocc1CN1CCOCC1 74245137 572472052 /nfs/dbraw/zinc/47/20/52/572472052.db2.gz QQDKIGPEHZAKDV-UHFFFAOYSA-N 0 0 195.218 0.924 10 0 ACAERN CC[C@@H](Cc1ncnn1C)[C@@H](C)O 83974852 572472061 /nfs/dbraw/zinc/47/20/61/572472061.db2.gz OZQNZGHPPXXOGI-SFYZADRCSA-N 0 0 183.255 0.765 10 0 ACAERN CCOC(=O)[C@@H](C(C)=O)[C@H](C)CO 238260008 572472087 /nfs/dbraw/zinc/47/20/87/572472087.db2.gz LJIMSSFXKKAVTD-HTRCEHHLSA-N 0 0 188.223 0.383 10 0 ACAERN C[C@H](O)CCCc1ncnn1C 83976486 572472101 /nfs/dbraw/zinc/47/21/01/572472101.db2.gz DASSCMUNOIWZRI-ZETCQYMHSA-N 0 0 169.228 0.519 10 0 ACAERN CC[C@@H](C)NC(=O)c1nnc(C)o1 62024151 572475106 /nfs/dbraw/zinc/47/51/06/572475106.db2.gz VIKVAIZWEAGXCW-RXMQYKEDSA-N 0 0 183.211 0.906 10 0 ACAERN CCO[C@@H](CO)[C@@H](O)C(C)C 238259008 572472111 /nfs/dbraw/zinc/47/21/11/572472111.db2.gz CKDXGLUADITQTL-YUMQZZPRSA-N 0 0 162.229 0.401 10 0 ACAERN Cn1ncnc1CCC[C@@H](O)C1CC1 83976518 572472145 /nfs/dbraw/zinc/47/21/45/572472145.db2.gz BHBVDCAOIYERQE-SECBINFHSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@H](O)C[C@H](C)Cc1ncnn1C 83976535 572472151 /nfs/dbraw/zinc/47/21/51/572472151.db2.gz QBLJJKQWDJAUFE-YUMQZZPRSA-N 0 0 183.255 0.765 10 0 ACAERN Cc1noc(-c2noc([C@@H](C)N)n2)n1 74245370 572472154 /nfs/dbraw/zinc/47/21/54/572472154.db2.gz AFIWNCOQEDDZQY-GSVOUGTGSA-N 0 0 195.182 0.448 10 0 ACAERN CCOC(=O)[C@H]1C=C1CCCO 238260642 572472159 /nfs/dbraw/zinc/47/21/59/572472159.db2.gz NTHIOAVPUJIHND-QMMMGPOBSA-N 0 0 170.208 0.878 10 0 ACAERN CC[C@@H](C)C(=O)OC1=CC(=O)N[C@@H]1C 238260620 572472183 /nfs/dbraw/zinc/47/21/83/572472183.db2.gz MUUQLBRVPMZPKS-RNFRBKRXSA-N 0 0 197.234 0.978 10 0 ACAERN Cc1nc(CNC[C@@H](O)C2CC2)no1 235930428 572472200 /nfs/dbraw/zinc/47/22/00/572472200.db2.gz ZGBNQRCRDLIJCV-MRVPVSSYSA-N 0 0 197.238 0.239 10 0 ACAERN CCN(CC)C(=O)c1nnc(C)o1 62024163 572472275 /nfs/dbraw/zinc/47/22/75/572472275.db2.gz JHJVSTUYMWRDFF-UHFFFAOYSA-N 0 0 183.211 0.860 10 0 ACAERN C[C@@H](C(=O)[O-])n1c[nH+]c2c1N(C)CC2 74244940 572472298 /nfs/dbraw/zinc/47/22/98/572472298.db2.gz SLYXHNCFOSQNST-LURJTMIESA-N 0 0 195.222 0.521 10 0 ACAERN CC[C@@H](C)C(=O)OC1=CC(=O)N[C@H]1C 238260629 572472307 /nfs/dbraw/zinc/47/23/07/572472307.db2.gz MUUQLBRVPMZPKS-RQJHMYQMSA-N 0 0 197.234 0.978 10 0 ACAERN C[C@H](O)C[C@@H](C)Cc1ncnn1C 83976534 572472317 /nfs/dbraw/zinc/47/23/17/572472317.db2.gz QBLJJKQWDJAUFE-SFYZADRCSA-N 0 0 183.255 0.765 10 0 ACAERN CCC[C@@H](O)[C@H](C)C(=O)N(C)C 238258993 572472331 /nfs/dbraw/zinc/47/23/31/572472331.db2.gz DAQTXWHSBNJVQX-JGVFFNPUSA-N 0 0 173.256 0.872 10 0 ACAERN C[C@H](O)CCN(C)c1cn[nH]c1 308038438 572472343 /nfs/dbraw/zinc/47/23/43/572472343.db2.gz LYHORGXWAMPEFS-ZETCQYMHSA-N 0 0 169.228 0.617 10 0 ACAERN CCCn1ncnc1CNC[C@H](C)O 83977602 572475095 /nfs/dbraw/zinc/47/50/95/572475095.db2.gz QEMTXGJHZGCFPN-QMMMGPOBSA-N 0 0 198.270 0.159 10 0 ACAERN Cc1nnc(-c2noc([C@@H](C)N)n2)o1 74245376 572472375 /nfs/dbraw/zinc/47/23/75/572472375.db2.gz ZXZBTOGDUAPXHJ-GSVOUGTGSA-N 0 0 195.182 0.448 10 0 ACAERN COC[C@H](C)CC1N=NC(=S)N1 87436247 572472387 /nfs/dbraw/zinc/47/23/87/572472387.db2.gz GGMNVNXUVYEHFX-RXMQYKEDSA-N 0 0 187.268 0.918 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccn(C)c1 238259313 572472389 /nfs/dbraw/zinc/47/23/89/572472389.db2.gz FFFVDVJQXIXIDU-QMMMGPOBSA-N 0 0 183.207 0.622 10 0 ACAERN CCCn1ncnc1CNCCOC 83977261 572472398 /nfs/dbraw/zinc/47/23/98/572472398.db2.gz NAWBYXLSOWFMAU-UHFFFAOYSA-N 0 0 198.270 0.424 10 0 ACAERN C/C=C/C(=O)OCC(=O)C(F)F 308039882 572472406 /nfs/dbraw/zinc/47/24/06/572472406.db2.gz MTNLCBHKIPFJQX-NSCUHMNNSA-N 0 0 178.134 0.940 10 0 ACAERN CC[C@H](Cc1ncnn1C)[C@@H](C)O 83974854 572475114 /nfs/dbraw/zinc/47/51/14/572475114.db2.gz OZQNZGHPPXXOGI-HTQZYQBOSA-N 0 0 183.255 0.765 10 0 ACAERN C[C@@H](Cc1ncnn1C)C[C@@H](C)O 83976526 572472495 /nfs/dbraw/zinc/47/24/95/572472495.db2.gz QBLJJKQWDJAUFE-HTQZYQBOSA-N 0 0 183.255 0.765 10 0 ACAERN CCCC[S@](=O)OC[C@@H](C)O 238258974 572472507 /nfs/dbraw/zinc/47/25/07/572472507.db2.gz TVHHKKZBFHJWMD-RDDDGLTNSA-N 0 0 180.269 0.848 10 0 ACAERN Cc1nnc(C(=O)NCC(C)C)o1 62024150 572472515 /nfs/dbraw/zinc/47/25/15/572472515.db2.gz FEEDVMYPNLMTNK-UHFFFAOYSA-N 0 0 183.211 0.764 10 0 ACAERN CC(C)CCCN(C)S(N)(=O)=O 308039555 572472586 /nfs/dbraw/zinc/47/25/86/572472586.db2.gz MQEBITOOGVSEBZ-UHFFFAOYSA-N 0 0 194.300 0.558 10 0 ACAERN CC[C@H](Cc1ncnn1C)[C@H](C)O 83974861 572472592 /nfs/dbraw/zinc/47/25/92/572472592.db2.gz OZQNZGHPPXXOGI-JGVFFNPUSA-N 0 0 183.255 0.765 10 0 ACAERN CCOC(=O)[C@H](O)[C@](C)(CC)OC 238259317 572472606 /nfs/dbraw/zinc/47/26/06/572472606.db2.gz AFWVXGHELZJBPZ-CBAPKCEASA-N 0 0 190.239 0.726 10 0 ACAERN CN1CCCc2[nH+]cn(CC(=O)[O-])c21 74244938 572472637 /nfs/dbraw/zinc/47/26/37/572472637.db2.gz KQZCJJVRDFMDFS-UHFFFAOYSA-N 0 0 195.222 0.350 10 0 ACAERN CCCn1cc(CO)c(CO)c1 238260338 572472645 /nfs/dbraw/zinc/47/26/45/572472645.db2.gz DXXCCXNEABGHEK-UHFFFAOYSA-N 0 0 169.224 0.883 10 0 ACAERN CC(=O)N1C[C@H](C)N(C(C)=O)[C@@H](C)C1 197468956 572472662 /nfs/dbraw/zinc/47/26/62/572472662.db2.gz BZRANEMUXLDASF-YUMQZZPRSA-N 0 0 198.266 0.474 10 0 ACAERN Cn1ncnc1CCC[C@H](O)C1CC1 83976517 572472665 /nfs/dbraw/zinc/47/26/65/572472665.db2.gz BHBVDCAOIYERQE-VIFPVBQESA-N 0 0 195.266 0.909 10 0 ACAERN CC[C@H](C)NC(=O)Cc1noc(C)n1 62063407 572472671 /nfs/dbraw/zinc/47/26/71/572472671.db2.gz KEFYATBWQQDNOQ-LURJTMIESA-N 0 0 197.238 0.835 10 0 ACAERN CCC[C@@H](O)CCc1ncnn1C 83974865 572472852 /nfs/dbraw/zinc/47/28/52/572472852.db2.gz ANIVDMJIPDHTFN-MRVPVSSYSA-N 0 0 183.255 0.909 10 0 ACAERN CC(C)c1cnc(C=O)n1CC(N)=O 74244887 572472693 /nfs/dbraw/zinc/47/26/93/572472693.db2.gz NNYYRRHDRHGXLN-UHFFFAOYSA-N 0 0 195.222 0.304 10 0 ACAERN CC(C)[C@H](O)CCc1ncnn1C 83974880 572472699 /nfs/dbraw/zinc/47/26/99/572472699.db2.gz UYVYVHQPKXPATM-MRVPVSSYSA-N 0 0 183.255 0.765 10 0 ACAERN C[C@@H]1C[C@@H]1CC(=O)NCCCO 308040275 572475121 /nfs/dbraw/zinc/47/51/21/572475121.db2.gz MYOMAQDEEVKKMF-HTQZYQBOSA-N 0 0 171.240 0.531 10 0 ACAERN Nc1c[nH]c2c(N)ccnc12 44713050 572472717 /nfs/dbraw/zinc/47/27/17/572472717.db2.gz GQDAOFKFKOYIGL-UHFFFAOYSA-N 0 0 148.169 0.727 10 0 ACAERN Cc1nnc(C(=O)NC(C)C)o1 62024144 572472724 /nfs/dbraw/zinc/47/27/24/572472724.db2.gz PBHZHTOCAZBXHU-UHFFFAOYSA-N 0 0 169.184 0.516 10 0 ACAERN CC(C)(O)CC[NH2+]C1(C(=O)[O-])CC1 308039288 572472732 /nfs/dbraw/zinc/47/27/32/572472732.db2.gz MSZIXRMFOJIDPI-UHFFFAOYSA-N 0 0 187.239 0.354 10 0 ACAERN CCOC(=O)[C@@H](O)[C@H](N)c1ccco1 238258915 572472739 /nfs/dbraw/zinc/47/27/39/572472739.db2.gz RMNKREVBVXNBBG-SFYZADRCSA-N 0 0 199.206 0.203 10 0 ACAERN COC(=O)c1cn(C)nc1C(C)=O 197461092 572472742 /nfs/dbraw/zinc/47/27/42/572472742.db2.gz BWWYTYDRYPTJKT-UHFFFAOYSA-N 0 0 182.179 0.409 10 0 ACAERN CCOC(=O)Cc1ccc(CCO)o1 238259364 572472757 /nfs/dbraw/zinc/47/27/57/572472757.db2.gz HZHOKIJGGOBSCD-UHFFFAOYSA-N 0 0 198.218 0.920 10 0 ACAERN CC[C@@H](O)[C@H](C)Cc1ncnn1C 83974972 572472802 /nfs/dbraw/zinc/47/28/02/572472802.db2.gz FTTHZVLTVJWGHV-HTQZYQBOSA-N 0 0 183.255 0.765 10 0 ACAERN CONCc1ncnn1CC(C)C 83978369 572472813 /nfs/dbraw/zinc/47/28/13/572472813.db2.gz BFBOALICDCOXFE-UHFFFAOYSA-N 0 0 184.243 0.585 10 0 ACAERN Cc1cc([C@@H]2CC(=O)NCCN2)no1 74244872 572472822 /nfs/dbraw/zinc/47/28/22/572472822.db2.gz VVFXGLLCUTVRDL-ZETCQYMHSA-N 0 0 195.222 0.134 10 0 ACAERN N[C@H](c1cocn1)[C@@H](O)c1cnco1 74245388 572472880 /nfs/dbraw/zinc/47/28/80/572472880.db2.gz FEAFNRCSDDRORS-SFYZADRCSA-N 0 0 195.178 0.396 10 0 ACAERN CCn1ncnc1CCC(C)=O 83979063 572472884 /nfs/dbraw/zinc/47/28/84/572472884.db2.gz WTSWPKDIXRZFHB-UHFFFAOYSA-N 0 0 167.212 0.820 10 0 ACAERN CCCNC(=O)c1nnc(C)o1 62024143 572472885 /nfs/dbraw/zinc/47/28/85/572472885.db2.gz OLLMXSWWJCZFRS-UHFFFAOYSA-N 0 0 169.184 0.518 10 0 ACAERN N[C@H](c1ncco1)[C@@H](O)c1ccon1 74245395 572472918 /nfs/dbraw/zinc/47/29/18/572472918.db2.gz LGAHLTMSASPLPV-BQBZGAKWSA-N 0 0 195.178 0.396 10 0 ACAERN CCOC(=O)[C@@H](O)c1occc1C=O 238259352 572472949 /nfs/dbraw/zinc/47/29/49/572472949.db2.gz BRNUXUOCGGMILY-ZETCQYMHSA-N 0 0 198.174 0.689 10 0 ACAERN CC(C)c1cc(=O)[nH]n1C 34060398 572472951 /nfs/dbraw/zinc/47/29/51/572472951.db2.gz FWZXJXMSARXHBW-UHFFFAOYSA-N 0 0 140.186 0.837 10 0 ACAERN CCCn1ncnc1CNOCC 83978376 572472952 /nfs/dbraw/zinc/47/29/52/572472952.db2.gz JVSKOTMKSGPNTE-UHFFFAOYSA-N 0 0 184.243 0.729 10 0 ACAERN Cc1oc(CN2CC(O)C2)cc1C=O 74245151 572472969 /nfs/dbraw/zinc/47/29/69/572472969.db2.gz BMDUZPBASVRUGT-UHFFFAOYSA-N 0 0 195.218 0.577 10 0 ACAERN CC[C@@H](CCC(=O)OC)NC(C)=O 238260459 572473038 /nfs/dbraw/zinc/47/30/38/572473038.db2.gz VHWGYUUNWNMXRH-QMMMGPOBSA-N 0 0 187.239 0.854 10 0 ACAERN C[C@H]([NH3+])[C@H](O)c1cc([O-])ccc1C=O 74245023 572473052 /nfs/dbraw/zinc/47/30/52/572473052.db2.gz FFVZSYOKXUVORY-WKEGUHRASA-N 0 0 195.218 0.585 10 0 ACAERN C[C@@H](O)CCN(C)c1cn[nH]c1 308038437 572473069 /nfs/dbraw/zinc/47/30/69/572473069.db2.gz LYHORGXWAMPEFS-SSDOTTSWSA-N 0 0 169.228 0.617 10 0 ACAERN Cc1cc(CN2CC(O)C2)oc1C=O 74245133 572473080 /nfs/dbraw/zinc/47/30/80/572473080.db2.gz OPPBYXHUOJAIML-UHFFFAOYSA-N 0 0 195.218 0.577 10 0 ACAERN CCC(=O)[C@@H](CC)[NH2+][C@H](C)C(=O)[O-] 238259284 572473095 /nfs/dbraw/zinc/47/30/95/572473095.db2.gz BBADSLSIAGNWCE-RNFRBKRXSA-N 0 0 187.239 0.807 10 0 ACAERN N[C@@H](c1ncco1)[C@@H](O)c1ccon1 74245397 572473108 /nfs/dbraw/zinc/47/31/08/572473108.db2.gz LGAHLTMSASPLPV-RQJHMYQMSA-N 0 0 195.178 0.396 10 0 ACAERN CCn1ncnc1C[C@](C)(O)COC 83980858 572473120 /nfs/dbraw/zinc/47/31/20/572473120.db2.gz MQBKSCXXJDSMDN-VIFPVBQESA-N 0 0 199.254 0.238 10 0 ACAERN CCOC(=O)[C@H](O)[C@H](N)c1ccco1 238259176 572475143 /nfs/dbraw/zinc/47/51/43/572475143.db2.gz RMNKREVBVXNBBG-HTQZYQBOSA-N 0 0 199.206 0.203 10 0 ACAERN O=Cc1ccoc1CN1CC[C@@H](O)C1 74245140 572473171 /nfs/dbraw/zinc/47/31/71/572473171.db2.gz HFYYWXOVFOMNDX-SECBINFHSA-N 0 0 195.218 0.659 10 0 ACAERN Cc1c[nH]nc1[C@H](C[NH3+])N1CCCC1 74246005 572473186 /nfs/dbraw/zinc/47/31/86/572473186.db2.gz VFZKZIALBCJRMH-VIFPVBQESA-N 0 0 194.282 0.814 10 0 ACAERN CCONCc1ncnn1C(C)C 83978373 572473220 /nfs/dbraw/zinc/47/32/20/572473220.db2.gz SKQHLZMUCKUPGP-UHFFFAOYSA-N 0 0 184.243 0.900 10 0 ACAERN CCONCc1ncnn1CC 83978379 572473236 /nfs/dbraw/zinc/47/32/36/572473236.db2.gz VXCCBGKAGZNUKX-UHFFFAOYSA-N 0 0 170.216 0.339 10 0 ACAERN C/C=C\COc1cncc(NN)n1 308039494 572473242 /nfs/dbraw/zinc/47/32/42/572473242.db2.gz ZNCGKYSVMYIZDJ-IHWYPQMZSA-N 0 0 180.211 0.717 10 0 ACAERN CCCCc1[nH]nc(C(N)=O)c1F 238260503 572473245 /nfs/dbraw/zinc/47/32/45/572473245.db2.gz SLWMELBKQVZFPV-UHFFFAOYSA-N 0 0 185.202 0.990 10 0 ACAERN Nc1cncc(NCCCCO)c1 236378566 572473246 /nfs/dbraw/zinc/47/32/46/572473246.db2.gz MMTUHJPGKGRBCP-UHFFFAOYSA-N 0 0 181.239 0.848 10 0 ACAERN CCCCNC(=O)c1nnc(C)o1 62024149 572475149 /nfs/dbraw/zinc/47/51/49/572475149.db2.gz DVZFDGDBEZXIFG-UHFFFAOYSA-N 0 0 183.211 0.908 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)OCCF 308039145 572473292 /nfs/dbraw/zinc/47/32/92/572473292.db2.gz MJUSVZAOWJZDIJ-RNFRBKRXSA-N 0 0 178.203 0.906 10 0 ACAERN CCC[C@](O)(COC)C(C)=O 238258832 572473293 /nfs/dbraw/zinc/47/32/93/572473293.db2.gz BSYNJGMUMNQZIN-QMMMGPOBSA-N 0 0 160.213 0.753 10 0 ACAERN CC[C@H](O)CCc1ncnn1C 83974872 572473303 /nfs/dbraw/zinc/47/33/03/572473303.db2.gz NORIYTHBSTUKGS-ZETCQYMHSA-N 0 0 169.228 0.519 10 0 ACAERN Cc1coc([C@H]2CC(=O)NCCN2)n1 74244876 572473395 /nfs/dbraw/zinc/47/33/95/572473395.db2.gz LJNAWBMTPQEWNU-SSDOTTSWSA-N 0 0 195.222 0.134 10 0 ACAERN CCn1ncnc1C[C@@](C)(O)COC 83980860 572473410 /nfs/dbraw/zinc/47/34/10/572473410.db2.gz MQBKSCXXJDSMDN-SECBINFHSA-N 0 0 199.254 0.238 10 0 ACAERN Cc1nc(CC(=O)N2CCCC2)no1 62063753 572473412 /nfs/dbraw/zinc/47/34/12/572473412.db2.gz DMYIXISHOMNWSY-UHFFFAOYSA-N 0 0 195.222 0.543 10 0 ACAERN COCCCOCc1cnc(N)cn1 231308003 572473423 /nfs/dbraw/zinc/47/34/23/572473423.db2.gz JSGVNNFZDOOKTN-UHFFFAOYSA-N 0 0 197.238 0.612 10 0 ACAERN C[NH2+]C[C@@H](O)c1cc([O-])ccc1C=O 74245014 572473443 /nfs/dbraw/zinc/47/34/43/572473443.db2.gz AHXHMEQAXMKXAN-SNVBAGLBSA-N 0 0 195.218 0.458 10 0 ACAERN C[C@@H](O)CCCc1ncnn1C 83976487 572473447 /nfs/dbraw/zinc/47/34/47/572473447.db2.gz DASSCMUNOIWZRI-SSDOTTSWSA-N 0 0 169.228 0.519 10 0 ACAERN C[C@@H]([NH3+])[C@H](O)c1cc([O-])ccc1C=O 74245024 572473450 /nfs/dbraw/zinc/47/34/50/572473450.db2.gz FFVZSYOKXUVORY-LDWIPMOCSA-N 0 0 195.218 0.585 10 0 ACAERN CCCC[S@](=O)OC[C@H](C)O 238258984 572473462 /nfs/dbraw/zinc/47/34/62/572473462.db2.gz TVHHKKZBFHJWMD-WRWORJQWSA-N 0 0 180.269 0.848 10 0 ACAERN N[C@@H](c1cocn1)[C@H](O)c1cnco1 74245393 572473467 /nfs/dbraw/zinc/47/34/67/572473467.db2.gz FEAFNRCSDDRORS-JGVFFNPUSA-N 0 0 195.178 0.396 10 0 ACAERN COCCCNC(=O)c1nnc(C)o1 62024159 572473470 /nfs/dbraw/zinc/47/34/70/572473470.db2.gz KCKLPXHOAYIWLN-UHFFFAOYSA-N 0 0 199.210 0.144 10 0 ACAERN CC[C@@H](Cc1ncnn1C)[C@H](C)O 83974857 572473491 /nfs/dbraw/zinc/47/34/91/572473491.db2.gz OZQNZGHPPXXOGI-YUMQZZPRSA-N 0 0 183.255 0.765 10 0 ACAERN CCc1nc2c(n1C)[C@@H](C(=O)[O-])NC2 74244843 572473492 /nfs/dbraw/zinc/47/34/92/572473492.db2.gz GUUVAHPKGODFON-ZETCQYMHSA-N 0 0 195.222 0.211 10 0 ACAERN O=Cc1ccoc1CN1CCOCC1 74245135 572473509 /nfs/dbraw/zinc/47/35/09/572473509.db2.gz XUPIWIRFFALHSR-UHFFFAOYSA-N 0 0 195.218 0.924 10 0 ACAERN CCCn1ncnc1CNC[C@@H](C)O 83977600 572473527 /nfs/dbraw/zinc/47/35/27/572473527.db2.gz QEMTXGJHZGCFPN-MRVPVSSYSA-N 0 0 198.270 0.159 10 0 ACAERN O=Cc1ccoc1CN1CC[C@H](O)C1 74245139 572473539 /nfs/dbraw/zinc/47/35/39/572473539.db2.gz HFYYWXOVFOMNDX-VIFPVBQESA-N 0 0 195.218 0.659 10 0 ACAERN CC(=O)CCCc1ncnn1C 83976261 572473552 /nfs/dbraw/zinc/47/35/52/572473552.db2.gz CXSFHVVTOCZZPV-UHFFFAOYSA-N 0 0 167.212 0.727 10 0 ACAERN CNCc1noc(-c2cncn2C)n1 234451189 572473598 /nfs/dbraw/zinc/47/35/98/572473598.db2.gz BMUNHARNPBOXBY-UHFFFAOYSA-N 0 0 193.210 0.190 10 0 ACAERN Cc1oc(C=O)cc1CN1CC(O)C1 74245149 572473607 /nfs/dbraw/zinc/47/36/07/572473607.db2.gz QOUXLBVQKYWIJV-UHFFFAOYSA-N 0 0 195.218 0.577 10 0 ACAERN CCCn1ncnc1CN[C@@H](C)CO 83977615 572473625 /nfs/dbraw/zinc/47/36/25/572473625.db2.gz QSJBNKRLAZSTAF-QMMMGPOBSA-N 0 0 198.270 0.159 10 0 ACAERN CCO[C@@H](CO)[C@H](O)C(C)C 238259031 572473636 /nfs/dbraw/zinc/47/36/36/572473636.db2.gz CKDXGLUADITQTL-JGVFFNPUSA-N 0 0 162.229 0.401 10 0 ACAERN CCC[C@H](O)C(=O)C(=O)OCC 238260450 572473638 /nfs/dbraw/zinc/47/36/38/572473638.db2.gz QKJDLZXONACCAT-LURJTMIESA-N 0 0 174.196 0.280 10 0 ACAERN CCOC(=O)Cc1cc(=O)cc[nH]1 238258568 572473642 /nfs/dbraw/zinc/47/36/42/572473642.db2.gz XKNJPIKDXYCMQV-UHFFFAOYSA-N 0 0 181.191 0.893 10 0 ACAERN CCOC(=O)c1cc(N)nc(OC)n1 238258906 572473649 /nfs/dbraw/zinc/47/36/49/572473649.db2.gz DGQOPZWVLJOVSO-UHFFFAOYSA-N 0 0 197.194 0.244 10 0 ACAERN O=C([O-])CCCc1n[nH]c2c1C[NH2+]C2 74244799 572473654 /nfs/dbraw/zinc/47/36/54/572473654.db2.gz MRGQIUSKXMXJJM-UHFFFAOYSA-N 0 0 195.222 0.420 10 0 ACAERN Cc1nc(CC(=O)NCC(C)C)no1 62062927 572473681 /nfs/dbraw/zinc/47/36/81/572473681.db2.gz XAGGJGZOXXXNJJ-UHFFFAOYSA-N 0 0 197.238 0.693 10 0 ACAERN CC[C@H](O)[C@@H](C)Cc1ncnn1C 83974967 572473684 /nfs/dbraw/zinc/47/36/84/572473684.db2.gz FTTHZVLTVJWGHV-YUMQZZPRSA-N 0 0 183.255 0.765 10 0 ACAERN CCOC(=O)[C@@H](O)[C@](C)(CC)OC 238259130 572473695 /nfs/dbraw/zinc/47/36/95/572473695.db2.gz AFWVXGHELZJBPZ-APPZFPTMSA-N 0 0 190.239 0.726 10 0 ACAERN CCC[C@H](N)c1nnc(CO)o1 308040302 572473755 /nfs/dbraw/zinc/47/37/55/572473755.db2.gz MZLHESWVOSHWJC-YFKPBYRVSA-N 0 0 171.200 0.362 10 0 ACAERN CC(C)Cn1ncnc1CC(N)=S 83978466 572473774 /nfs/dbraw/zinc/47/37/74/572473774.db2.gz KRDFDCIYPDNVGJ-UHFFFAOYSA-N 0 0 198.295 0.763 10 0 ACAERN C[C@H]1Cc2ncn(C)c2[C@@H](C(=O)[O-])[NH2+]1 74244798 572473778 /nfs/dbraw/zinc/47/37/78/572473778.db2.gz HSWOREXEPVGLFZ-FSPLSTOPSA-N 0 0 195.222 0.080 10 0 ACAERN CC[C@@H](O)CCCc1ncnn1C 83976513 572473779 /nfs/dbraw/zinc/47/37/79/572473779.db2.gz KUHMQOWQFFHXPN-MRVPVSSYSA-N 0 0 183.255 0.909 10 0 ACAERN Cc1coc(C=O)c1CN1CC(O)C1 74245130 572473804 /nfs/dbraw/zinc/47/38/04/572473804.db2.gz HEZIJBIICSLGRH-UHFFFAOYSA-N 0 0 195.218 0.577 10 0 ACAERN Cc1nnc(C(=O)NC(C)(C)C)o1 62024165 572473880 /nfs/dbraw/zinc/47/38/80/572473880.db2.gz FVFGWFMUUQGYPL-UHFFFAOYSA-N 0 0 183.211 0.906 10 0 ACAERN CC(=O)C[C@H](C)Cc1ncnn1C 83976278 572473892 /nfs/dbraw/zinc/47/38/92/572473892.db2.gz LBDXVRDYWNCVNQ-ZETCQYMHSA-N 0 0 181.239 0.973 10 0 ACAERN C[C@@H](CO)CCc1ncnn1C 83976524 572473900 /nfs/dbraw/zinc/47/39/00/572473900.db2.gz NYOBXQAKMLNFAJ-SSDOTTSWSA-N 0 0 169.228 0.376 10 0 ACAERN CCn1ncnc1CC[C@H](C)O 83994568 572475972 /nfs/dbraw/zinc/47/59/72/572475972.db2.gz QISVATHDSHGPDT-ZETCQYMHSA-N 0 0 169.228 0.611 10 0 ACAERN Cc1c[nH]nc1[C@@H](C[NH3+])N1CCCC1 74246004 572473917 /nfs/dbraw/zinc/47/39/17/572473917.db2.gz VFZKZIALBCJRMH-SECBINFHSA-N 0 0 194.282 0.814 10 0 ACAERN CCOC(=O)[C@H](O)c1cccn1C 238259473 572473927 /nfs/dbraw/zinc/47/39/27/572473927.db2.gz QFPUYIDIOXBJCN-MRVPVSSYSA-N 0 0 183.207 0.622 10 0 ACAERN CC(=O)C[C@@H](C)Cc1ncnn1C 83976277 572473937 /nfs/dbraw/zinc/47/39/37/572473937.db2.gz LBDXVRDYWNCVNQ-SSDOTTSWSA-N 0 0 181.239 0.973 10 0 ACAERN C=C=CCNC(=O)CCC(=O)OCC 238258579 572473953 /nfs/dbraw/zinc/47/39/53/572473953.db2.gz LPIICFDJMRILHM-UHFFFAOYSA-N 0 0 197.234 0.787 10 0 ACAERN O=Cc1cc(CN2CCOCC2)co1 74245145 572473962 /nfs/dbraw/zinc/47/39/62/572473962.db2.gz WTJLTBXERFRLPF-UHFFFAOYSA-N 0 0 195.218 0.924 10 0 ACAERN CC[C@H](O)[C@H](C)Cc1ncnn1C 83974970 572473966 /nfs/dbraw/zinc/47/39/66/572473966.db2.gz FTTHZVLTVJWGHV-SFYZADRCSA-N 0 0 183.255 0.765 10 0 ACAERN CC(C)Cn1ncnc1CCCO 83996051 572475964 /nfs/dbraw/zinc/47/59/64/572475964.db2.gz ITVHQPDOGXKSGH-UHFFFAOYSA-N 0 0 183.255 0.859 10 0 ACAERN CCOC(=O)CCCCC(=O)NC 238260112 572474058 /nfs/dbraw/zinc/47/40/58/572474058.db2.gz HHXIWZLMXXBRDK-UHFFFAOYSA-N 0 0 187.239 0.856 10 0 ACAERN N[C@H](c1cnco1)[C@@H](O)c1cocn1 74245386 572474076 /nfs/dbraw/zinc/47/40/76/572474076.db2.gz PEROUYSZCCPSKS-SFYZADRCSA-N 0 0 195.178 0.396 10 0 ACAERN CCc1nc2c(o1)C(=O)[C@H](N)N(C)C2 74244753 572474086 /nfs/dbraw/zinc/47/40/86/572474086.db2.gz BIOKKGZHQMYGPX-SECBINFHSA-N 0 0 195.222 0.150 10 0 ACAERN N[C@H](c1ncco1)[C@H](O)c1ccon1 74245396 572474100 /nfs/dbraw/zinc/47/41/00/572474100.db2.gz LGAHLTMSASPLPV-NKWVEPMBSA-N 0 0 195.178 0.396 10 0 ACAERN CC[C@@H](O)[C@@H](C)Cc1ncnn1C 83974969 572474194 /nfs/dbraw/zinc/47/41/94/572474194.db2.gz FTTHZVLTVJWGHV-JGVFFNPUSA-N 0 0 183.255 0.765 10 0 ACAERN CCOC(=O)NC[C@@H](OC)OCC 238258743 572474109 /nfs/dbraw/zinc/47/41/09/572474109.db2.gz HEQUBUXAHFIKNZ-ZETCQYMHSA-N 0 0 191.227 0.742 10 0 ACAERN CCOC(=O)c1cc(OC)cc(N)n1 238260138 572474127 /nfs/dbraw/zinc/47/41/27/572474127.db2.gz PSOPZKCNIQYQSQ-UHFFFAOYSA-N 0 0 196.206 0.849 10 0 ACAERN CCN(C(=O)c1n[nH]c(C)n1)C1CC1 87447053 572476307 /nfs/dbraw/zinc/47/63/07/572476307.db2.gz QHSXOFLTPRIVFD-UHFFFAOYSA-N 0 0 194.238 0.738 10 0 ACAERN CCOC(=O)c1cc(OCC)nn1C 238260401 572474207 /nfs/dbraw/zinc/47/42/07/572474207.db2.gz WGOOVCHJEHSOBH-UHFFFAOYSA-N 0 0 198.222 0.996 10 0 ACAERN CC[C@@H](C)NC(=O)Cc1noc(C)n1 62063405 572474209 /nfs/dbraw/zinc/47/42/09/572474209.db2.gz KEFYATBWQQDNOQ-ZCFIWIBFSA-N 0 0 197.238 0.835 10 0 ACAERN C[C@H]1c2c[nH]nc2[C@H](C(=O)[O-])C[N@H+]1C 74244933 572474219 /nfs/dbraw/zinc/47/42/19/572474219.db2.gz CDCHXQYJGYCVKO-CAHLUQPWSA-N 0 0 195.222 0.584 10 0 ACAERN C[C@@H]1c2c[nH]nc2[C@@H](C(=O)[O-])C[N@H+]1C 74244934 572474272 /nfs/dbraw/zinc/47/42/72/572474272.db2.gz CDCHXQYJGYCVKO-VDTYLAMSSA-N 0 0 195.222 0.584 10 0 ACAERN C[C@H](CO)CCc1ncnn1C 83976522 572474283 /nfs/dbraw/zinc/47/42/83/572474283.db2.gz NYOBXQAKMLNFAJ-ZETCQYMHSA-N 0 0 169.228 0.376 10 0 ACAERN Cc1coc([C@@H]2CC(=O)NCCN2)n1 74244875 572474324 /nfs/dbraw/zinc/47/43/24/572474324.db2.gz LJNAWBMTPQEWNU-ZETCQYMHSA-N 0 0 195.222 0.134 10 0 ACAERN CCOC(=O)[C@@H](C(N)=O)[C@H](C)CC 238259986 572474328 /nfs/dbraw/zinc/47/43/28/572474328.db2.gz KQQIGFWEXHDARC-RNFRBKRXSA-N 0 0 187.239 0.697 10 0 ACAERN CC[C@@H](C)OCc1c[nH]c(=O)[nH]c1=O 238260185 572474370 /nfs/dbraw/zinc/47/43/70/572474370.db2.gz FLQKKYNCDCYKFY-ZCFIWIBFSA-N 0 0 198.222 0.378 10 0 ACAERN CCOC(=O)[C@H](O)[C@@](C)(CC)OC 238258938 572474387 /nfs/dbraw/zinc/47/43/87/572474387.db2.gz AFWVXGHELZJBPZ-IONNQARKSA-N 0 0 190.239 0.726 10 0 ACAERN CC(C)[C@@H](O)CCc1ncnn1C 83974885 572474419 /nfs/dbraw/zinc/47/44/19/572474419.db2.gz UYVYVHQPKXPATM-QMMMGPOBSA-N 0 0 183.255 0.765 10 0 ACAERN CC[C@@H](C)OC(=O)[C@@H]1NCCS1 238258869 572474442 /nfs/dbraw/zinc/47/44/42/572474442.db2.gz XSWQKWWGURUQCW-RNFRBKRXSA-N 0 0 189.280 0.991 10 0 ACAERN Cn1ncnc1CC[C@H](O)C1CC1 83974962 572474445 /nfs/dbraw/zinc/47/44/45/572474445.db2.gz MNJSXZUNDXLEGJ-QMMMGPOBSA-N 0 0 181.239 0.519 10 0 ACAERN CC[C@@H](CCC(C)=O)C(N)=O 238260597 572474458 /nfs/dbraw/zinc/47/44/58/572474458.db2.gz RXAWKQDGDOHOOE-ZETCQYMHSA-N 0 0 157.213 0.867 10 0 ACAERN Nc1cncc2[nH]cc(N)c12 44713246 572474460 /nfs/dbraw/zinc/47/44/60/572474460.db2.gz HRVOVNAEILCDJT-UHFFFAOYSA-N 0 0 148.169 0.727 10 0 ACAERN Nc1cncc(NCCCCO)n1 236378580 572474473 /nfs/dbraw/zinc/47/44/73/572474473.db2.gz WPUBRAGAUIHTCK-UHFFFAOYSA-N 0 0 182.227 0.243 10 0 ACAERN Cc1noc(-c2noc([C@H](C)N)n2)n1 74245373 572474487 /nfs/dbraw/zinc/47/44/87/572474487.db2.gz AFIWNCOQEDDZQY-VKHMYHEASA-N 0 0 195.182 0.448 10 0 ACAERN CCONCc1ncnn1CC(C)C 83978375 572474501 /nfs/dbraw/zinc/47/45/01/572474501.db2.gz DNMCPORPQPNYSF-UHFFFAOYSA-N 0 0 198.270 0.975 10 0 ACAERN CC[C@H](O)CCCc1ncnn1C 83976511 572474546 /nfs/dbraw/zinc/47/45/46/572474546.db2.gz KUHMQOWQFFHXPN-QMMMGPOBSA-N 0 0 183.255 0.909 10 0 ACAERN CCn1ncnc1CCC(=O)COC 83979157 572474559 /nfs/dbraw/zinc/47/45/59/572474559.db2.gz KUXPWZXZGPZTDG-UHFFFAOYSA-N 0 0 197.238 0.446 10 0 ACAERN CCCn1ncnc1CNC1CC1 83977199 572474615 /nfs/dbraw/zinc/47/46/15/572474615.db2.gz LAAZTHDFPQRRSP-UHFFFAOYSA-N 0 0 180.255 0.940 10 0 ACAERN CC(C)CNC(=O)CC[S@@](C)=O 308040284 572474616 /nfs/dbraw/zinc/47/46/16/572474616.db2.gz MYUKCGVZBWQGMW-GFCCVEGCSA-N 0 0 191.296 0.527 10 0 ACAERN CCC[C@]1(C(=O)OC)NC(=O)C[C@@H]1C 238259446 572474653 /nfs/dbraw/zinc/47/46/53/572474653.db2.gz DJMLGYYQMAQXSJ-XVKPBYJWSA-N 0 0 199.250 0.854 10 0 ACAERN COCCCN(C)C(N)=S 62032257 572474666 /nfs/dbraw/zinc/47/46/66/572474666.db2.gz RNZNNQJERXIQFA-UHFFFAOYSA-N 0 0 162.258 0.198 10 0 ACAERN CCCn1ncnc1CN[C@H](C)CO 83977619 572474669 /nfs/dbraw/zinc/47/46/69/572474669.db2.gz QSJBNKRLAZSTAF-MRVPVSSYSA-N 0 0 198.270 0.159 10 0 ACAERN CCCn1ncnc1CC(N)=S 83978469 572474839 /nfs/dbraw/zinc/47/48/39/572474839.db2.gz FHWMYANDBOCXPO-UHFFFAOYSA-N 0 0 184.268 0.517 10 0 ACAERN CCCn1cc(CO)nc1CO 238260376 572474934 /nfs/dbraw/zinc/47/49/34/572474934.db2.gz VNQZLNXEJFWIPN-UHFFFAOYSA-N 0 0 170.212 0.278 10 0 ACAERN CCOC(=O)[C@@H](O)c1cccn1C 238259294 572474876 /nfs/dbraw/zinc/47/48/76/572474876.db2.gz QFPUYIDIOXBJCN-QMMMGPOBSA-N 0 0 183.207 0.622 10 0 ACAERN CCC[C@H](O)CCc1ncnn1C 83974864 572474883 /nfs/dbraw/zinc/47/48/83/572474883.db2.gz ANIVDMJIPDHTFN-QMMMGPOBSA-N 0 0 183.255 0.909 10 0 ACAERN C[NH+](C)CCc1cnc(C(=O)[O-])cn1 74244834 572474894 /nfs/dbraw/zinc/47/48/94/572474894.db2.gz NMTQZGZNVLMGRR-UHFFFAOYSA-N 0 0 195.222 0.279 10 0 ACAERN CCOC(=O)[C@H]1C=C1[C@@H](O)CC 238260676 572474926 /nfs/dbraw/zinc/47/49/26/572474926.db2.gz LBYBQCGSIJGNBH-YUMQZZPRSA-N 0 0 170.208 0.877 10 0 ACAERN CONCc1ncnn1C(C)C 83978366 572474957 /nfs/dbraw/zinc/47/49/57/572474957.db2.gz VTPMQCNOMHWXLR-UHFFFAOYSA-N 0 0 170.216 0.510 10 0 ACAERN Nc1ccc([C@@H]2COCCN2O)cn1 74244946 572474959 /nfs/dbraw/zinc/47/49/59/572474959.db2.gz QLEFXWKFGLHEJD-QMMMGPOBSA-N 0 0 195.222 0.426 10 0 ACAERN CC(C)Cc1cc(=O)n(CC[NH3+])[n-]1 250556168 572474972 /nfs/dbraw/zinc/47/49/72/572474972.db2.gz CWWPPPKDSMZNHT-UHFFFAOYSA-N 0 0 183.255 0.746 10 0 ACAERN CC(C)CNC(=O)CC[S@](C)=O 308040285 572475017 /nfs/dbraw/zinc/47/50/17/572475017.db2.gz MYUKCGVZBWQGMW-LBPRGKRZSA-N 0 0 191.296 0.527 10 0 ACAERN CC(C)(C)C1=NCC(=O)C(=O)N1 34156938 572475201 /nfs/dbraw/zinc/47/52/01/572475201.db2.gz VUBOJISKMDNCBO-UHFFFAOYSA-N 0 0 168.196 0.773 10 0 ACAERN Cc1coc(Cc2o[nH]c(=O)c2N)n1 74245440 572475265 /nfs/dbraw/zinc/47/52/65/572475265.db2.gz KSOVLHWOXYAQNM-UHFFFAOYSA-N 0 0 195.178 0.850 10 0 ACAERN CON[C@H](C)c1ccnn1C 234749146 572477235 /nfs/dbraw/zinc/47/72/35/572477235.db2.gz SAGLOBUNTBXBAK-ZCFIWIBFSA-N 0 0 155.201 0.632 10 0 ACAERN C=CC(=O)N1C[C@@H](C(=O)OC)[C@@H](C)C1 87416419 572475309 /nfs/dbraw/zinc/47/53/09/572475309.db2.gz CECUMPMFPOHCQH-JGVFFNPUSA-N 0 0 197.234 0.440 10 0 ACAERN C[C@@H]1C[C@H]1CC(=O)NCCCO 308040279 572475318 /nfs/dbraw/zinc/47/53/18/572475318.db2.gz MYOMAQDEEVKKMF-SFYZADRCSA-N 0 0 171.240 0.531 10 0 ACAERN CCc1nc(C(=O)N(C)C2CC2)n[nH]1 87447058 572475350 /nfs/dbraw/zinc/47/53/50/572475350.db2.gz JLRFDJFWRKIJPA-UHFFFAOYSA-N 0 0 194.238 0.602 10 0 ACAERN CCONC(=O)c1nc(CC)n[nH]1 87445859 572475406 /nfs/dbraw/zinc/47/54/06/572475406.db2.gz CNUQNJISIMTSAM-UHFFFAOYSA-N 0 0 184.199 0.048 10 0 ACAERN CCCc1n[nH]c(C(=O)NOCC)n1 87445857 572475461 /nfs/dbraw/zinc/47/54/61/572475461.db2.gz WAGZQONBDDCDHF-UHFFFAOYSA-N 0 0 198.226 0.439 10 0 ACAERN CCCNS(=O)(=O)NC(C)(C)C 62094476 572475506 /nfs/dbraw/zinc/47/55/06/572475506.db2.gz SPIXDMCSBATHOF-UHFFFAOYSA-N 0 0 194.300 0.619 10 0 ACAERN CCCc1nc(C(=O)N(C)CC)n[nH]1 87447046 572475511 /nfs/dbraw/zinc/47/55/11/572475511.db2.gz ZUKGNFUJDQBWPN-UHFFFAOYSA-N 0 0 196.254 0.849 10 0 ACAERN CCn1ncnc1C[C@H](O)[C@@H]1C[C@@H]1C 83993365 572475556 /nfs/dbraw/zinc/47/55/56/572475556.db2.gz PUJNHEPLMDCWLR-YIZRAAEISA-N 0 0 195.266 0.857 10 0 ACAERN CCCc1n[nH]c(C(=O)NOC)n1 87445847 572475558 /nfs/dbraw/zinc/47/55/58/572475558.db2.gz GONIVWHPUPIOTO-UHFFFAOYSA-N 0 0 184.199 0.048 10 0 ACAERN CNC(=O)c1cnc(C(C)C)nc1N 76897453 572475573 /nfs/dbraw/zinc/47/55/73/572475573.db2.gz RPBHSPOGPOZKCV-UHFFFAOYSA-N 0 0 194.238 0.542 10 0 ACAERN CCCNC(=O)c1nc(CCC)n[nH]1 87445662 572478493 /nfs/dbraw/zinc/47/84/93/572478493.db2.gz JUSUYNYVCVOYMC-UHFFFAOYSA-N 0 0 196.254 0.897 10 0 ACAERN CCn1ncnc1CC(=O)CSC 83992829 572475630 /nfs/dbraw/zinc/47/56/30/572475630.db2.gz ZOHZOKBODCLMKU-UHFFFAOYSA-N 0 0 199.279 0.773 10 0 ACAERN CCOCC(=O)C(C)=C(C)O 238261240 572475679 /nfs/dbraw/zinc/47/56/79/572475679.db2.gz MZQNTODIYANTKD-ZCFIWIBFSA-N 0 0 158.197 0.817 10 0 ACAERN CC(C)Cn1ncnc1C[C@@H](C)O 83992236 572475691 /nfs/dbraw/zinc/47/56/91/572475691.db2.gz CFZFKHJWLJLTOZ-MRVPVSSYSA-N 0 0 183.255 0.857 10 0 ACAERN CCOC(=O)CCC1=C(C)C(=O)NC1 238259593 572475693 /nfs/dbraw/zinc/47/56/93/572475693.db2.gz SKHRATVSNBKJKK-UHFFFAOYSA-N 0 0 197.234 0.776 10 0 ACAERN CCNC(=O)c1cnc(CC)nc1N 76897277 572475705 /nfs/dbraw/zinc/47/57/05/572475705.db2.gz AEYFLYNZEFJJKC-UHFFFAOYSA-N 0 0 194.238 0.371 10 0 ACAERN COC[C@@H](O)Cc1ncnn1C(C)C 83993098 572475750 /nfs/dbraw/zinc/47/57/50/572475750.db2.gz OMUXMBKAJHNZBY-QMMMGPOBSA-N 0 0 199.254 0.409 10 0 ACAERN CCn1ncnc1C[C@@H](O)CCOC 83993067 572475857 /nfs/dbraw/zinc/47/58/57/572475857.db2.gz VMCXPRRQTOCKKT-QMMMGPOBSA-N 0 0 199.254 0.238 10 0 ACAERN C[C@H]1C[C@H]1CC(=O)NCCCO 308040280 572475776 /nfs/dbraw/zinc/47/57/76/572475776.db2.gz MYOMAQDEEVKKMF-YUMQZZPRSA-N 0 0 171.240 0.531 10 0 ACAERN C/C=C\C(=O)N(C)C[C@H](C)CO 308040265 572475805 /nfs/dbraw/zinc/47/58/05/572475805.db2.gz MYIGZSSFESQUJF-LGYSABEFSA-N 0 0 171.240 0.649 10 0 ACAERN C=CC(=O)N1C[C@@H](C)[C@@H](C(=O)OC)C1 87416416 572475815 /nfs/dbraw/zinc/47/58/15/572475815.db2.gz CECUMPMFPOHCQH-SFYZADRCSA-N 0 0 197.234 0.440 10 0 ACAERN CC(C)Cn1ncnc1CCO 83992362 572475819 /nfs/dbraw/zinc/47/58/19/572475819.db2.gz GPFVNBKAWXMBLJ-UHFFFAOYSA-N 0 0 169.228 0.469 10 0 ACAERN COC[C@H](C)Cc1nnc(N)o1 87421268 572475821 /nfs/dbraw/zinc/47/58/21/572475821.db2.gz QKTNTSMMXPMYQM-RXMQYKEDSA-N 0 0 171.200 0.477 10 0 ACAERN CCn1ncnc1CC[C@H](C)CO 83997612 572475830 /nfs/dbraw/zinc/47/58/30/572475830.db2.gz UHDNIEWYXVFJKX-QMMMGPOBSA-N 0 0 183.255 0.859 10 0 ACAERN CCn1ncnc1CC[C@@H](O)COC 83994744 572475851 /nfs/dbraw/zinc/47/58/51/572475851.db2.gz PUOHEEHUDWLHQX-MRVPVSSYSA-N 0 0 199.254 0.238 10 0 ACAERN CC[C@H](C)CNC(=O)c1nc(C)n[nH]1 87448963 572478500 /nfs/dbraw/zinc/47/85/00/572478500.db2.gz JWTSIRHWEYLEDX-LURJTMIESA-N 0 0 196.254 0.889 10 0 ACAERN CCNS(=O)(=O)NC(C)(C)C 62094475 572475861 /nfs/dbraw/zinc/47/58/61/572475861.db2.gz MHSJLYRXPWZRTA-UHFFFAOYSA-N 0 0 180.273 0.229 10 0 ACAERN Cc1cc(CN2CCC(=O)C2)no1 44725382 572475899 /nfs/dbraw/zinc/47/58/99/572475899.db2.gz YODHHXMTENLCAS-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN CNC(=O)c1cc2c(nc1N)CCC2 76905179 572475905 /nfs/dbraw/zinc/47/59/05/572475905.db2.gz XOCVJRVHGRBJBD-UHFFFAOYSA-N 0 0 191.234 0.512 10 0 ACAERN CCOCCC(=O)Nc1n[nH]cc1N 87419085 572478504 /nfs/dbraw/zinc/47/85/04/572478504.db2.gz PAAYBRPBLDYTTI-UHFFFAOYSA-N 0 0 198.226 0.357 10 0 ACAERN CCCNC(=O)c1nc(CC)n[nH]1 87445664 572475927 /nfs/dbraw/zinc/47/59/27/572475927.db2.gz ZBWHFEBPHCPLOT-UHFFFAOYSA-N 0 0 182.227 0.507 10 0 ACAERN CO[C@@H]1CC[C@@H](C(=O)[O-])[N@H+](C)C1 250556968 572475928 /nfs/dbraw/zinc/47/59/28/572475928.db2.gz BIDNDKIKIAKTHF-RQJHMYQMSA-N 0 0 173.212 0.180 10 0 ACAERN CCn1ncnc1C[C@H](C)[C@@H](C)O 83994699 572475929 /nfs/dbraw/zinc/47/59/29/572475929.db2.gz ZSVQUYIBZXWLBO-JGVFFNPUSA-N 0 0 183.255 0.857 10 0 ACAERN COC[C@@H](C)Cc1nc(N)n[nH]1 87421258 572475937 /nfs/dbraw/zinc/47/59/37/572475937.db2.gz CNNPBIVQBRDDBZ-YFKPBYRVSA-N 0 0 170.216 0.212 10 0 ACAERN CCOC(=O)c1cc[nH]c1CO 238261112 572475979 /nfs/dbraw/zinc/47/59/79/572475979.db2.gz GSFWWWMVGCGDPU-UHFFFAOYSA-N 0 0 169.180 0.684 10 0 ACAERN CC[C@H](C)N(C)C(=O)c1n[nH]c(C)n1 87447038 572475994 /nfs/dbraw/zinc/47/59/94/572475994.db2.gz LONJKGWHRUDCET-LURJTMIESA-N 0 0 196.254 0.984 10 0 ACAERN CCc1nc(C(=O)N(C)CC)n[nH]1 87447047 572478509 /nfs/dbraw/zinc/47/85/09/572478509.db2.gz SIPXUGNMCLJTCJ-UHFFFAOYSA-N 0 0 182.227 0.459 10 0 ACAERN CCn1ncnc1C[C@H](O)C1CC1 83992155 572476021 /nfs/dbraw/zinc/47/60/21/572476021.db2.gz TYBJYCGLLOKUQD-QMMMGPOBSA-N 0 0 181.239 0.611 10 0 ACAERN CCC[C@H](C)c1nnc([C@@H](N)CO)o1 238260797 572476028 /nfs/dbraw/zinc/47/60/28/572476028.db2.gz ATDNDMSTENZWRX-BQBZGAKWSA-N 0 0 199.254 0.965 10 0 ACAERN COC(=O)[C@H]1CSC(SC)=N1 34144549 572476030 /nfs/dbraw/zinc/47/60/30/572476030.db2.gz PLTSZHDSTAXVRW-SCSAIBSYSA-N 0 0 191.277 0.994 10 0 ACAERN C=CC(=O)N1CC[C@@H](C(=O)OC)C1 87416448 572476051 /nfs/dbraw/zinc/47/60/51/572476051.db2.gz USADHLLSFUGKTD-SSDOTTSWSA-N 0 0 183.207 0.194 10 0 ACAERN CCn1ncnc1C[C@@H](O)C(C)C 83992059 572476137 /nfs/dbraw/zinc/47/61/37/572476137.db2.gz NPKYZUIXRHDTFI-MRVPVSSYSA-N 0 0 183.255 0.857 10 0 ACAERN NC(=O)C[C@H](N)c1nc2ccoc2o1 74245417 572476160 /nfs/dbraw/zinc/47/61/60/572476160.db2.gz QJJWVWZHCLLKIN-BYPYZUCNSA-N 0 0 195.178 0.296 10 0 ACAERN CCN(CC)C(=O)Cc1noc(C)n1 62093794 572476173 /nfs/dbraw/zinc/47/61/73/572476173.db2.gz BSMHYLZGNSOWBE-UHFFFAOYSA-N 0 0 197.238 0.789 10 0 ACAERN CCOc1ccncc1[C@H](O)CCO 238260873 572476183 /nfs/dbraw/zinc/47/61/83/572476183.db2.gz AVYYLLUHSNSMNV-SECBINFHSA-N 0 0 197.234 0.896 10 0 ACAERN Cc1cc(CN2CCC(=O)C2=O)no1 44725383 572476186 /nfs/dbraw/zinc/47/61/86/572476186.db2.gz BMVWMDVBLWIOLF-UHFFFAOYSA-N 0 0 194.190 0.284 10 0 ACAERN Cc1nc(CC(=O)NC(C)(C)C)no1 62094439 572476215 /nfs/dbraw/zinc/47/62/15/572476215.db2.gz UVKSCQVBVXSIOI-UHFFFAOYSA-N 0 0 197.238 0.835 10 0 ACAERN CC[C@@H](O)Cc1ncnn1CC 83992260 572476230 /nfs/dbraw/zinc/47/62/30/572476230.db2.gz MLHBPSUYNSGNNX-SSDOTTSWSA-N 0 0 169.228 0.611 10 0 ACAERN CC(C)c1ccc(C(N)=O)c(N)n1 76904982 572476256 /nfs/dbraw/zinc/47/62/56/572476256.db2.gz PTMIODNEAXFUHU-UHFFFAOYSA-N 0 0 179.223 0.886 10 0 ACAERN CC[C@H](O)Cc1ncnn1CC 83992258 572476259 /nfs/dbraw/zinc/47/62/59/572476259.db2.gz MLHBPSUYNSGNNX-ZETCQYMHSA-N 0 0 169.228 0.611 10 0 ACAERN CCCCNC(=O)c1nc(C)n[nH]1 87446799 572476278 /nfs/dbraw/zinc/47/62/78/572476278.db2.gz KQZXEQIVYUQAEW-UHFFFAOYSA-N 0 0 182.227 0.643 10 0 ACAERN COCC1COC1 34164182 572476351 /nfs/dbraw/zinc/47/63/51/572476351.db2.gz DXTFPEDLCRTLCT-UHFFFAOYSA-N 0 0 102.133 0.279 10 0 ACAERN CCCn1ncnc1C[C@H](O)COC 83993086 572476381 /nfs/dbraw/zinc/47/63/81/572476381.db2.gz UGHFCTANIFNORK-QMMMGPOBSA-N 0 0 199.254 0.238 10 0 ACAERN NC(=O)Cc1noc2ccc(N)cc12 76903259 572476399 /nfs/dbraw/zinc/47/63/99/572476399.db2.gz BYUORUUZWLBPLE-UHFFFAOYSA-N 0 0 191.190 0.438 10 0 ACAERN C[NH+](C)CCS[C@@H](F)C(=O)[O-] 87416583 572476466 /nfs/dbraw/zinc/47/64/66/572476466.db2.gz GYLYUGPFBZJUEG-RXMQYKEDSA-N 0 0 181.232 0.661 10 0 ACAERN C[C@H]1C[C@@H]1CC(=O)NCCCO 308040277 572476495 /nfs/dbraw/zinc/47/64/95/572476495.db2.gz MYOMAQDEEVKKMF-JGVFFNPUSA-N 0 0 171.240 0.531 10 0 ACAERN CCc1nc(C(=O)N(CC)CC)n[nH]1 87445743 572476502 /nfs/dbraw/zinc/47/65/02/572476502.db2.gz UPULSVLSAUQKFD-UHFFFAOYSA-N 0 0 196.254 0.849 10 0 ACAERN CCC(=O)Cc1ncnn1CC 83992725 572476528 /nfs/dbraw/zinc/47/65/28/572476528.db2.gz VCUUEZUIFSPXEO-UHFFFAOYSA-N 0 0 167.212 0.820 10 0 ACAERN C/C=C(\CNC(=O)OC)C(=O)OC 308039986 572476530 /nfs/dbraw/zinc/47/65/30/572476530.db2.gz ADTRYAPZTNEOCB-GQCTYLIASA-N 0 0 187.195 0.462 10 0 ACAERN Cc1cc(CNC(N)=S)no1 44725002 572476551 /nfs/dbraw/zinc/47/65/51/572476551.db2.gz CYCKTFBWVMJZQS-UHFFFAOYSA-N 0 0 171.225 0.316 10 0 ACAERN CC(=O)CNC(=O)C[C@H]1CCCCO1 87419773 572476565 /nfs/dbraw/zinc/47/65/65/572476565.db2.gz PELOSONWUGMTIW-SECBINFHSA-N 0 0 199.250 0.651 10 0 ACAERN CC(C)CCCNC(=S)NN 62098744 572476584 /nfs/dbraw/zinc/47/65/84/572476584.db2.gz ATIHPAISKBIHQS-UHFFFAOYSA-N 0 0 175.301 0.760 10 0 ACAERN CCn1ncnc1CCCCO 83997467 572476588 /nfs/dbraw/zinc/47/65/88/572476588.db2.gz HSXIVNXKQXDYPV-UHFFFAOYSA-N 0 0 169.228 0.613 10 0 ACAERN CC[C@@H](C)C(O)(C(C)=O)C(C)=O 238261257 572476590 /nfs/dbraw/zinc/47/65/90/572476590.db2.gz KBRSNBNFATTWIT-ZCFIWIBFSA-N 0 0 172.224 0.942 10 0 ACAERN CCn1ncnc1CC[C@H](O)COC 83994742 572476601 /nfs/dbraw/zinc/47/66/01/572476601.db2.gz PUOHEEHUDWLHQX-QMMMGPOBSA-N 0 0 199.254 0.238 10 0 ACAERN N[C@@H](c1cnco1)[C@@H](O)c1ncc[nH]1 74247018 572476642 /nfs/dbraw/zinc/47/66/42/572476642.db2.gz GQDQTGDWMQKXKA-NKWVEPMBSA-N 0 0 194.194 0.131 10 0 ACAERN CCOC(=O)[C@H](O)c1occc1C=O 238259524 572476652 /nfs/dbraw/zinc/47/66/52/572476652.db2.gz BRNUXUOCGGMILY-SSDOTTSWSA-N 0 0 198.174 0.689 10 0 ACAERN COC[C@H](O)Cc1ncnn1C(C)C 83993102 572476654 /nfs/dbraw/zinc/47/66/54/572476654.db2.gz OMUXMBKAJHNZBY-MRVPVSSYSA-N 0 0 199.254 0.409 10 0 ACAERN N#CNCCCn1cc(Cl)cn1 308040318 572476662 /nfs/dbraw/zinc/47/66/62/572476662.db2.gz NASSDESTQPDNGW-UHFFFAOYSA-N 0 0 184.630 0.997 10 0 ACAERN CC[C@@H](C)N(C)C(=O)c1n[nH]c(C)n1 87447037 572476663 /nfs/dbraw/zinc/47/66/63/572476663.db2.gz LONJKGWHRUDCET-ZCFIWIBFSA-N 0 0 196.254 0.984 10 0 ACAERN CCN(CC)[P@@](C)(=O)NCCO 238261334 572476717 /nfs/dbraw/zinc/47/67/17/572476717.db2.gz AJXDRFHDKPWHBH-LBPRGKRZSA-N 0 0 194.215 0.733 10 0 ACAERN CCO[C@@H](OC)[C@@H]1CCNC1=S 238261082 572476735 /nfs/dbraw/zinc/47/67/35/572476735.db2.gz BQEPWTWBEPRHSH-HTRCEHHLSA-N 0 0 189.280 0.932 10 0 ACAERN CCOCC(=O)C(=CN)C(C)=O 238261123 572476742 /nfs/dbraw/zinc/47/67/42/572476742.db2.gz JQMMFNADVHMXID-ZETCQYMHSA-N 0 0 171.196 0.447 10 0 ACAERN CCCNC(=O)c1nc(C2CC2)n[nH]1 87445666 572476743 /nfs/dbraw/zinc/47/67/43/572476743.db2.gz WEHWJIUNODYKIB-UHFFFAOYSA-N 0 0 194.238 0.822 10 0 ACAERN CCONC(=O)c1nc(C2CC2)n[nH]1 87445861 572476752 /nfs/dbraw/zinc/47/67/52/572476752.db2.gz GJSVMHRPIHGIFL-UHFFFAOYSA-N 0 0 196.210 0.363 10 0 ACAERN CCCCN(C)C(=O)c1n[nH]c(C)n1 87446818 572476769 /nfs/dbraw/zinc/47/67/69/572476769.db2.gz LAUZUXPVHYDYPJ-UHFFFAOYSA-N 0 0 196.254 0.985 10 0 ACAERN CCOCC(=O)C(=CN)C(C)=O 238261254 572476795 /nfs/dbraw/zinc/47/67/95/572476795.db2.gz JQMMFNADVHMXID-SSDOTTSWSA-N 0 0 171.196 0.447 10 0 ACAERN CCCc1nc(C(=O)N(C)OC)n[nH]1 87445629 572476841 /nfs/dbraw/zinc/47/68/41/572476841.db2.gz HJPDNTCJCOHAFO-UHFFFAOYSA-N 0 0 198.226 0.391 10 0 ACAERN CCCn1ncnc1C[C@H](C)O 83992248 572476853 /nfs/dbraw/zinc/47/68/53/572476853.db2.gz ZZCVBCVRADHRDT-ZETCQYMHSA-N 0 0 169.228 0.611 10 0 ACAERN Cc1nc(C(=O)N(C)CC(C)C)n[nH]1 87447092 572476858 /nfs/dbraw/zinc/47/68/58/572476858.db2.gz UVDUHQNIRVNTJE-UHFFFAOYSA-N 0 0 196.254 0.841 10 0 ACAERN CCOCC(=O)C(C)=C(C)O 238261105 572476908 /nfs/dbraw/zinc/47/69/08/572476908.db2.gz MZQNTODIYANTKD-LURJTMIESA-N 0 0 158.197 0.817 10 0 ACAERN CCCn1ncnc1C[C@@H](C)O 83992247 572476951 /nfs/dbraw/zinc/47/69/51/572476951.db2.gz ZZCVBCVRADHRDT-SSDOTTSWSA-N 0 0 169.228 0.611 10 0 ACAERN CCOC(=O)Cc1ccnc(C)n1 238261396 572477010 /nfs/dbraw/zinc/47/70/10/572477010.db2.gz WDCAQZPQNLLHBJ-UHFFFAOYSA-N 0 0 180.207 0.891 10 0 ACAERN C[N@@H+]1CCC[C@@H](CC(=O)[O-])[C@@H](O)C1 250578175 572479345 /nfs/dbraw/zinc/47/93/45/572479345.db2.gz FPEJFYRKYNQLAT-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN CCCn1ncnc1CCCO 83996047 572477104 /nfs/dbraw/zinc/47/71/04/572477104.db2.gz XVUGBCPHDKZIDK-UHFFFAOYSA-N 0 0 169.228 0.613 10 0 ACAERN CCn1ncnc1CC(=O)C1CC1 83992751 572477119 /nfs/dbraw/zinc/47/71/19/572477119.db2.gz GCRGNEMHOGXONI-UHFFFAOYSA-N 0 0 179.223 0.820 10 0 ACAERN N[C@H](c1cnco1)[C@@H](O)c1ncc[nH]1 74247016 572477136 /nfs/dbraw/zinc/47/71/36/572477136.db2.gz GQDQTGDWMQKXKA-RNFRBKRXSA-N 0 0 194.194 0.131 10 0 ACAERN CC(C)n1ncnc1CCCO 83996049 572477163 /nfs/dbraw/zinc/47/71/63/572477163.db2.gz WENPRIYTMUMXIT-UHFFFAOYSA-N 0 0 169.228 0.784 10 0 ACAERN COC[C@H](C)Cc1nc(N)n[nH]1 87421261 572477190 /nfs/dbraw/zinc/47/71/90/572477190.db2.gz CNNPBIVQBRDDBZ-RXMQYKEDSA-N 0 0 170.216 0.212 10 0 ACAERN COCC(=O)Cc1ncnn1C(C)C 83992806 572477202 /nfs/dbraw/zinc/47/72/02/572477202.db2.gz JTDPFACMAIELAP-UHFFFAOYSA-N 0 0 197.238 0.617 10 0 ACAERN CCn1ncnc1C[C@H](C)[C@H](C)O 83994702 572477245 /nfs/dbraw/zinc/47/72/45/572477245.db2.gz ZSVQUYIBZXWLBO-YUMQZZPRSA-N 0 0 183.255 0.857 10 0 ACAERN CCCn1ncnc1CC(C)=O 83992735 572477261 /nfs/dbraw/zinc/47/72/61/572477261.db2.gz SQTFSHNQXTVHKY-UHFFFAOYSA-N 0 0 167.212 0.820 10 0 ACAERN CCn1ncnc1C[C@H](O)[C@H]1C[C@@H]1C 83993369 572477267 /nfs/dbraw/zinc/47/72/67/572477267.db2.gz PUJNHEPLMDCWLR-CIUDSAMLSA-N 0 0 195.266 0.857 10 0 ACAERN CCc1n[nH]c(C(=O)NCC(C)C)n1 87445839 572477318 /nfs/dbraw/zinc/47/73/18/572477318.db2.gz NDTPNYINMSFVAJ-UHFFFAOYSA-N 0 0 196.254 0.753 10 0 ACAERN C[C@@]1(CC(=O)[O-])[NH2+]CCS1 34173617 572477340 /nfs/dbraw/zinc/47/73/40/572477340.db2.gz HPMFKCCLHAMKCE-ZCFIWIBFSA-N 0 0 161.226 0.514 10 0 ACAERN CO[C@@H](C)c1nc(O)c[nH]1 234741209 572477363 /nfs/dbraw/zinc/47/73/63/572477363.db2.gz FZERLHHKRRKLTD-BYPYZUCNSA-N 0 0 142.158 0.823 10 0 ACAERN CCCn1ncnc1CC(=O)COC 83992804 572477437 /nfs/dbraw/zinc/47/74/37/572477437.db2.gz KGIQWDUCHOQVKZ-UHFFFAOYSA-N 0 0 197.238 0.446 10 0 ACAERN CCN(C)C(=O)c1n[nH]c(C2CC2)n1 87447049 572477472 /nfs/dbraw/zinc/47/74/72/572477472.db2.gz CZQFBODZBCDLJY-UHFFFAOYSA-N 0 0 194.238 0.774 10 0 ACAERN Cc1cc(CN2C(=O)C=CC2=O)no1 44725623 572477482 /nfs/dbraw/zinc/47/74/82/572477482.db2.gz WVPWXGRCKBXLBK-UHFFFAOYSA-N 0 0 192.174 0.408 10 0 ACAERN C=CC(=O)N1CC[C@H](C(=O)OC)C1 87416449 572477498 /nfs/dbraw/zinc/47/74/98/572477498.db2.gz USADHLLSFUGKTD-ZETCQYMHSA-N 0 0 183.207 0.194 10 0 ACAERN CCCN(C)C(=O)c1n[nH]c(C)n1 87447087 572477502 /nfs/dbraw/zinc/47/75/02/572477502.db2.gz QULUMPYFWJYGLC-UHFFFAOYSA-N 0 0 182.227 0.595 10 0 ACAERN CCn1ncnc1C[C@@H](C)[C@H](C)O 83994700 572477560 /nfs/dbraw/zinc/47/75/60/572477560.db2.gz ZSVQUYIBZXWLBO-SFYZADRCSA-N 0 0 183.255 0.857 10 0 ACAERN CCOCCCc1nnc(N)o1 87421263 572477586 /nfs/dbraw/zinc/47/75/86/572477586.db2.gz CTPAVJKAVUTETM-UHFFFAOYSA-N 0 0 171.200 0.621 10 0 ACAERN COC(=O)C12C3C4C5C3C1C5C42 34144068 572477589 /nfs/dbraw/zinc/47/75/89/572477589.db2.gz MUYUNEBRHQXOGN-UHFFFAOYSA-N 0 0 162.188 0.527 10 0 ACAERN CCn1ncnc1CC[C@@H](C)O 83994566 572477597 /nfs/dbraw/zinc/47/75/97/572477597.db2.gz QISVATHDSHGPDT-SSDOTTSWSA-N 0 0 169.228 0.611 10 0 ACAERN CC[C@@H](C)CNC(=O)c1nc(C)n[nH]1 87448960 572477641 /nfs/dbraw/zinc/47/76/41/572477641.db2.gz JWTSIRHWEYLEDX-ZCFIWIBFSA-N 0 0 196.254 0.889 10 0 ACAERN Cc1nc(C(=O)N(C)CC2CC2)n[nH]1 87447355 572477647 /nfs/dbraw/zinc/47/76/47/572477647.db2.gz IDGJUYWIAXAJJR-UHFFFAOYSA-N 0 0 194.238 0.595 10 0 ACAERN C[C@H](CCCO)Nc1cncc(N)n1 87416333 572477652 /nfs/dbraw/zinc/47/76/52/572477652.db2.gz NCDLACHPBRASSR-SSDOTTSWSA-N 0 0 196.254 0.632 10 0 ACAERN CON(C)C(=O)c1n[nH]c(C2CC2)n1 87445633 572477658 /nfs/dbraw/zinc/47/76/58/572477658.db2.gz ILGMKEDERRFRAF-UHFFFAOYSA-N 0 0 196.210 0.316 10 0 ACAERN CCn1ncnc1C[C@H](O)C(C)C 83992057 572477684 /nfs/dbraw/zinc/47/76/84/572477684.db2.gz NPKYZUIXRHDTFI-QMMMGPOBSA-N 0 0 183.255 0.857 10 0 ACAERN COC(=O)c1cccc(C(N)=O)c1N 141406216 572477705 /nfs/dbraw/zinc/47/77/05/572477705.db2.gz AFPQDZPXBZTTEB-UHFFFAOYSA-N 0 0 194.190 0.154 10 0 ACAERN C[NH+](C)CCS[C@H](F)C(=O)[O-] 87416582 572477724 /nfs/dbraw/zinc/47/77/24/572477724.db2.gz GYLYUGPFBZJUEG-YFKPBYRVSA-N 0 0 181.232 0.661 10 0 ACAERN CCCc1n[nH]c(C(=O)NC2CC2)n1 87445687 572477735 /nfs/dbraw/zinc/47/77/35/572477735.db2.gz QKLABBLVZJNIIL-UHFFFAOYSA-N 0 0 194.238 0.649 10 0 ACAERN CCCc1n[nH]c(C(=O)NCC)n1 87445651 572477761 /nfs/dbraw/zinc/47/77/61/572477761.db2.gz VYAMIAMLPUXKOO-UHFFFAOYSA-N 0 0 182.227 0.507 10 0 ACAERN CCOC(=O)Cc1ncc(C)cn1 238262609 572477762 /nfs/dbraw/zinc/47/77/62/572477762.db2.gz QDDJBIPKLRRMLA-UHFFFAOYSA-N 0 0 180.207 0.891 10 0 ACAERN CCOC(=O)Cc1[nH]cnc1C 238262564 572477790 /nfs/dbraw/zinc/47/77/90/572477790.db2.gz ZDWOHOYMNCMSLM-UHFFFAOYSA-N 0 0 168.196 0.824 10 0 ACAERN COC[C@@H](C)Cc1nnc(N)o1 87421265 572477827 /nfs/dbraw/zinc/47/78/27/572477827.db2.gz QKTNTSMMXPMYQM-YFKPBYRVSA-N 0 0 171.200 0.477 10 0 ACAERN CCCn1ncnc1C[C@@H](O)COC 83993089 572477829 /nfs/dbraw/zinc/47/78/29/572477829.db2.gz UGHFCTANIFNORK-MRVPVSSYSA-N 0 0 199.254 0.238 10 0 ACAERN N[C@H](c1cnco1)[C@H](O)c1ncc[nH]1 74247017 572477833 /nfs/dbraw/zinc/47/78/33/572477833.db2.gz GQDQTGDWMQKXKA-RQJHMYQMSA-N 0 0 194.194 0.131 10 0 ACAERN CCC[C@@H](OC)[C@H](O)C(OC)OC 238262905 572477863 /nfs/dbraw/zinc/47/78/63/572477863.db2.gz PBZQKQMPTXMCAQ-SFYZADRCSA-N 0 0 192.255 0.781 10 0 ACAERN CC(C)Cn1ncnc1C[C@H](C)O 83992239 572477894 /nfs/dbraw/zinc/47/78/94/572477894.db2.gz CFZFKHJWLJLTOZ-QMMMGPOBSA-N 0 0 183.255 0.857 10 0 ACAERN C[C@@H]1C(=O)CC(=O)N2CCC[C@H]12 141439307 572477896 /nfs/dbraw/zinc/47/78/96/572477896.db2.gz IABOVFPKMXWTIU-NKWVEPMBSA-N 0 0 167.208 0.586 10 0 ACAERN CCn1nc(C=O)nc1C 141405298 572477926 /nfs/dbraw/zinc/47/79/26/572477926.db2.gz CHCSGOLAPPYJQL-UHFFFAOYSA-N 0 0 139.158 0.419 10 0 ACAERN CCOC(=O)Cc1ncc(F)cc1N 238262657 572477964 /nfs/dbraw/zinc/47/79/64/572477964.db2.gz BZENHVLALLOMMX-UHFFFAOYSA-N 0 0 198.197 0.909 10 0 ACAERN CC(=O)NCCNc1ccc(O)cc1 141446721 572477970 /nfs/dbraw/zinc/47/79/70/572477970.db2.gz SHCHUWOAJHEYCW-UHFFFAOYSA-N 0 0 194.234 0.940 10 0 ACAERN Cc1nc(CNC[C@H]2CCOC2)no1 235932528 572478032 /nfs/dbraw/zinc/47/80/32/572478032.db2.gz MQCBKDODSNBNIQ-MRVPVSSYSA-N 0 0 197.238 0.504 10 0 ACAERN C[NH+](C)CCSC/C=C/C(=O)[O-] 87416549 572478050 /nfs/dbraw/zinc/47/80/50/572478050.db2.gz TZFQAPNLBKNJGX-ONEGZZNKSA-N 0 0 189.280 0.922 10 0 ACAERN CCn1ncnc1CC(=O)CCOC 83992791 572478077 /nfs/dbraw/zinc/47/80/77/572478077.db2.gz BUIBIZKFQDNEJY-UHFFFAOYSA-N 0 0 197.238 0.446 10 0 ACAERN CCn1ncnc1CC[C@@H](C)CO 83997610 572478134 /nfs/dbraw/zinc/47/81/34/572478134.db2.gz UHDNIEWYXVFJKX-MRVPVSSYSA-N 0 0 183.255 0.859 10 0 ACAERN CCn1ncnc1CC(=O)COC 83992798 572478147 /nfs/dbraw/zinc/47/81/47/572478147.db2.gz AQFCIQWDYNWQSW-UHFFFAOYSA-N 0 0 183.211 0.056 10 0 ACAERN CCC[C@@H](OC)[C@H]([NH3+])C(=O)[O-] 238262885 572478171 /nfs/dbraw/zinc/47/81/71/572478171.db2.gz QDWNZGOFERJDQK-RITPCOANSA-N 0 0 161.201 0.213 10 0 ACAERN CCc1n[nH]c(C(=O)NCC2CC2)n1 87446758 572478190 /nfs/dbraw/zinc/47/81/90/572478190.db2.gz LQRJSWVLXKKBHP-UHFFFAOYSA-N 0 0 194.238 0.507 10 0 ACAERN CO[C@H]1CC[C@@H](C(=O)[O-])[N@H+](C)C1 250556966 572478237 /nfs/dbraw/zinc/47/82/37/572478237.db2.gz BIDNDKIKIAKTHF-BQBZGAKWSA-N 0 0 173.212 0.180 10 0 ACAERN CON(C)C(=O)c1n[nH]c(C(C)C)n1 87445622 572478258 /nfs/dbraw/zinc/47/82/58/572478258.db2.gz BGUQUNQGMANXSJ-UHFFFAOYSA-N 0 0 198.226 0.562 10 0 ACAERN N[C@@H](c1ncco1)[C@H](O)c1ccon1 74245399 572478290 /nfs/dbraw/zinc/47/82/90/572478290.db2.gz LGAHLTMSASPLPV-RNFRBKRXSA-N 0 0 195.178 0.396 10 0 ACAERN CCCN(CC)C(=O)c1n[nH]c(C)n1 87447077 572478295 /nfs/dbraw/zinc/47/82/95/572478295.db2.gz CEOALFDUUKBVHB-UHFFFAOYSA-N 0 0 196.254 0.985 10 0 ACAERN CO[C@@H](C1=N[C@H](C)C(=O)N1)C(C)(C)C 234749054 572478312 /nfs/dbraw/zinc/47/83/12/572478312.db2.gz UOYDUSLFERTLHY-RQJHMYQMSA-N 0 0 198.266 0.964 10 0 ACAERN C[NH+](C)CCS/C=C/C(=O)[O-] 87416565 572478342 /nfs/dbraw/zinc/47/83/42/572478342.db2.gz CQSDCUDMDGQZDT-HWKANZROSA-N 0 0 175.253 0.880 10 0 ACAERN CCN(CC)C(=O)c1n[nH]c(C)n1 87445738 572478365 /nfs/dbraw/zinc/47/83/65/572478365.db2.gz YPVTZPLBHGTWFB-UHFFFAOYSA-N 0 0 182.227 0.595 10 0 ACAERN CCc1nc(C(=O)N(C)OC)n[nH]1 87445631 572478369 /nfs/dbraw/zinc/47/83/69/572478369.db2.gz MCSOEMAFLIABND-UHFFFAOYSA-N 0 0 184.199 0.001 10 0 ACAERN O=C(Cc1c[nH]c(F)n1)C(F)F 141437018 572478416 /nfs/dbraw/zinc/47/84/16/572478416.db2.gz BBFUBPLLVJKMEI-UHFFFAOYSA-N 0 0 178.113 0.926 10 0 ACAERN CCCc1nc(C(=O)N(C)C)n[nH]1 87445729 572478439 /nfs/dbraw/zinc/47/84/39/572478439.db2.gz FVRUTGYXPKBXFF-UHFFFAOYSA-N 0 0 182.227 0.459 10 0 ACAERN O=C1C[C@@H]2C=C[C@@]3(CCC[C@@H](O)[C@H]13)O2 141449851 572478451 /nfs/dbraw/zinc/47/84/51/572478451.db2.gz SEBFPOGOTDKCJY-SCVMZPAESA-N 0 0 194.230 0.814 10 0 ACAERN NC(=O)c1ccc(SCCO)nc1 87415552 572478581 /nfs/dbraw/zinc/47/85/81/572478581.db2.gz UQPNRGFBBKYSJE-UHFFFAOYSA-N 0 0 198.247 0.265 10 0 ACAERN CCN(C(=O)c1n[nH]c(C)n1)C(C)C 87447064 572478585 /nfs/dbraw/zinc/47/85/85/572478585.db2.gz RYSZMDDAJXMFQO-UHFFFAOYSA-N 0 0 196.254 0.984 10 0 ACAERN CCOCCCc1nc(N)n[nH]1 87421255 572478593 /nfs/dbraw/zinc/47/85/93/572478593.db2.gz OAPSSYPZSIDPGU-UHFFFAOYSA-N 0 0 170.216 0.356 10 0 ACAERN CCC[C@H](O)[C@@H](C)C(=O)N(C)C 238263123 572478600 /nfs/dbraw/zinc/47/86/00/572478600.db2.gz DAQTXWHSBNJVQX-SFYZADRCSA-N 0 0 173.256 0.872 10 0 ACAERN CC(=O)CNC(=O)C[C@@H]1CCCCO1 87419772 572478605 /nfs/dbraw/zinc/47/86/05/572478605.db2.gz PELOSONWUGMTIW-VIFPVBQESA-N 0 0 199.250 0.651 10 0 ACAERN COCCCC(=O)Nc1n[nH]cc1N 87420417 572478628 /nfs/dbraw/zinc/47/86/28/572478628.db2.gz RSHDXMZVWBUQFS-UHFFFAOYSA-N 0 0 198.226 0.357 10 0 ACAERN COC(=O)N=C(N)c1ccc(N)cc1 141446251 572478643 /nfs/dbraw/zinc/47/86/43/572478643.db2.gz ASFISYLXWVYAHK-UHFFFAOYSA-N 0 0 193.206 0.950 10 0 ACAERN C=CC(=O)N1C[C@@H](C)[C@H](C(=O)OC)C1 87416418 572478664 /nfs/dbraw/zinc/47/86/64/572478664.db2.gz CECUMPMFPOHCQH-HTQZYQBOSA-N 0 0 197.234 0.440 10 0 ACAERN CCC[C@H](CC(=O)OC)NC(C)=O 238263259 572478671 /nfs/dbraw/zinc/47/86/71/572478671.db2.gz ISQYQRXOXSVNCP-MRVPVSSYSA-N 0 0 187.239 0.854 10 0 ACAERN C[N@@H+]1C[C@@H](C2CC2)[C@@H](C(=O)[O-])C1 250568122 572478674 /nfs/dbraw/zinc/47/86/74/572478674.db2.gz DNLFRKFWAFDJSG-YUMQZZPRSA-N 0 0 169.224 0.659 10 0 ACAERN CCc1n[nH]c(C(=O)N[C@H](C)CC)n1 87445801 572478698 /nfs/dbraw/zinc/47/86/98/572478698.db2.gz ONFWZVYQJQNMCD-ZCFIWIBFSA-N 0 0 196.254 0.895 10 0 ACAERN O=C1C[C@@H](C(F)(F)F)CNN1 141408014 572478719 /nfs/dbraw/zinc/47/87/19/572478719.db2.gz AFCRDJDKQHUATK-GSVOUGTGSA-N 0 0 168.118 0.189 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@H]2CCOC[C@H]21 250560261 572478748 /nfs/dbraw/zinc/47/87/48/572478748.db2.gz CIKBZVHMQVBBKA-DJLDLDEBSA-N 0 0 199.250 0.428 10 0 ACAERN CCCc1n[nH]c(C(=O)NC(C)C)n1 87445674 572478755 /nfs/dbraw/zinc/47/87/55/572478755.db2.gz MUKMHQLOFBMUPB-UHFFFAOYSA-N 0 0 196.254 0.895 10 0 ACAERN Cc1ccc2oc(=O)[nH]c(=O)c2c1 141415738 572478756 /nfs/dbraw/zinc/47/87/56/572478756.db2.gz KEUPWLSARRDIKD-UHFFFAOYSA-N 0 0 177.159 0.790 10 0 ACAERN Cc1cc(Cc2o[nH]c(=O)c2N)no1 74245443 572478764 /nfs/dbraw/zinc/47/87/64/572478764.db2.gz BLWDRYKVSKEBDC-UHFFFAOYSA-N 0 0 195.178 0.850 10 0 ACAERN O=Cc1ccc(OCCCO)cc1O 166638847 572478778 /nfs/dbraw/zinc/47/87/78/572478778.db2.gz IMIWKROLLSKUPM-UHFFFAOYSA-N 0 0 196.202 0.966 10 0 ACAERN CCOC(=O)Cc1nccc(=O)[nH]1 238262749 572478803 /nfs/dbraw/zinc/47/88/03/572478803.db2.gz IPMGKEHOYATNTN-UHFFFAOYSA-N 0 0 182.179 0.288 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@H]2CCOC[C@H]21 250560209 572478873 /nfs/dbraw/zinc/47/88/73/572478873.db2.gz CHMPLPQCQWXGKB-HRDYMLBCSA-N 0 0 199.250 0.428 10 0 ACAERN C[N@@H+]1CCC[C@H](C(=O)[O-])[C@H]2COC[C@H]21 250573007 572479016 /nfs/dbraw/zinc/47/90/16/572479016.db2.gz FCNFHZVYVUGREM-DJLDLDEBSA-N 0 0 199.250 0.428 10 0 ACAERN CCC[C@@H](OC)[C@@H](O)C(C)=O 238262811 572479046 /nfs/dbraw/zinc/47/90/46/572479046.db2.gz POYSNZCCXKSUKS-SFYZADRCSA-N 0 0 160.213 0.751 10 0 ACAERN CCc1nc(C(=O)N(C)C(C)C)n[nH]1 87446826 572479053 /nfs/dbraw/zinc/47/90/53/572479053.db2.gz XINDSVYECLHOPZ-UHFFFAOYSA-N 0 0 196.254 0.848 10 0 ACAERN CCONC(=O)c1nc(C(C)C)n[nH]1 87445852 572479058 /nfs/dbraw/zinc/47/90/58/572479058.db2.gz YNEFRRDGQSONJR-UHFFFAOYSA-N 0 0 198.226 0.609 10 0 ACAERN C[C@@H](CCCO)Nc1cncc(N)n1 87416332 572479075 /nfs/dbraw/zinc/47/90/75/572479075.db2.gz NCDLACHPBRASSR-ZETCQYMHSA-N 0 0 196.254 0.632 10 0 ACAERN CO[C@@H](C)C1=NC(=O)CN1C 234741274 572479089 /nfs/dbraw/zinc/47/90/89/572479089.db2.gz GXTFKTGSMCGKHK-YFKPBYRVSA-N 0 0 156.185 0.833 10 0 ACAERN CCCN(C)C(=O)c1n[nH]c(CC)n1 87447086 572479108 /nfs/dbraw/zinc/47/91/08/572479108.db2.gz IVMDCYIQPXSDBB-UHFFFAOYSA-N 0 0 196.254 0.849 10 0 ACAERN N[C@@H](c1cnco1)[C@H](O)c1ncc[nH]1 74247019 572479115 /nfs/dbraw/zinc/47/91/15/572479115.db2.gz GQDQTGDWMQKXKA-BQBZGAKWSA-N 0 0 194.194 0.131 10 0 ACAERN C[C@H]1C(=O)CC(=O)N2CCC[C@@H]12 141438723 572479172 /nfs/dbraw/zinc/47/91/72/572479172.db2.gz IABOVFPKMXWTIU-RQJHMYQMSA-N 0 0 167.208 0.586 10 0 ACAERN Cc1nc(Cc2o[nH]c(=O)c2N)co1 74245447 572479183 /nfs/dbraw/zinc/47/91/83/572479183.db2.gz XXWUBQNSZONFRL-UHFFFAOYSA-N 0 0 195.178 0.850 10 0 ACAERN C=CC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 87416417 572479187 /nfs/dbraw/zinc/47/91/87/572479187.db2.gz CECUMPMFPOHCQH-YUMQZZPRSA-N 0 0 197.234 0.440 10 0 ACAERN CCc1n[nH]c(C(=O)N[C@@H](C)CC)n1 87445798 572479206 /nfs/dbraw/zinc/47/92/06/572479206.db2.gz ONFWZVYQJQNMCD-LURJTMIESA-N 0 0 196.254 0.895 10 0 ACAERN CCOc1nc(C)cc(C(=O)OC)n1 238262790 572479364 /nfs/dbraw/zinc/47/93/64/572479364.db2.gz GBWAPKPURFJEKV-UHFFFAOYSA-N 0 0 196.206 0.970 10 0 ACAERN C[N@H+]1[C@H](C(=O)[O-])C[C@H]2COCC[C@@H]21 250629111 572479366 /nfs/dbraw/zinc/47/93/66/572479366.db2.gz QTDIBWOGPRDMGH-FXQIFTODSA-N 0 0 185.223 0.180 10 0 ACAERN CCOC(=N)c1cn(CC)nn1 714456179 572479268 /nfs/dbraw/zinc/47/92/68/572479268.db2.gz FDLOXLJWIZMLPP-UHFFFAOYSA-N 0 0 168.200 0.660 10 0 ACAERN CCC[C@@H](OC)[C@H](O)C(C)=O 238262897 572479284 /nfs/dbraw/zinc/47/92/84/572479284.db2.gz POYSNZCCXKSUKS-HTQZYQBOSA-N 0 0 160.213 0.751 10 0 ACAERN CCC[C@]12C(=O)N[C@@H]1C[C@@H]2OC(C)=O 238262674 572479301 /nfs/dbraw/zinc/47/93/01/572479301.db2.gz ANJZRPQMEYMOBI-WEDXCCLWSA-N 0 0 197.234 0.607 10 0 ACAERN CC(=O)O[C@@H]1C=CCOC1 141465832 572479384 /nfs/dbraw/zinc/47/93/84/572479384.db2.gz JZVCWPQTXYAUAT-SSDOTTSWSA-N 0 0 142.154 0.505 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@@H]2CCOC[C@@H]21 250560259 572479423 /nfs/dbraw/zinc/47/94/23/572479423.db2.gz CIKBZVHMQVBBKA-CIUDSAMLSA-N 0 0 199.250 0.428 10 0 ACAERN CCC[C@]12C(=O)N[C@H]1C[C@@H]2OC(C)=O 238262683 572479428 /nfs/dbraw/zinc/47/94/28/572479428.db2.gz ANJZRPQMEYMOBI-NRPADANISA-N 0 0 197.234 0.607 10 0 ACAERN C[C@@H]1C(=O)CC(=O)N2CCC[C@@H]12 141438912 572479483 /nfs/dbraw/zinc/47/94/83/572479483.db2.gz IABOVFPKMXWTIU-BQBZGAKWSA-N 0 0 167.208 0.586 10 0 ACAERN CCN(C(=O)[C@H](C)O)[C@H](C)OC 238262989 572479540 /nfs/dbraw/zinc/47/95/40/572479540.db2.gz RZCFPKHBSCOLLY-BQBZGAKWSA-N 0 0 175.228 0.208 10 0 ACAERN CC(=O)Nc1cnc(C)c(O)c1CO 141408338 572479602 /nfs/dbraw/zinc/47/96/02/572479602.db2.gz FIPDKXPEZVDMSZ-UHFFFAOYSA-N 0 0 196.206 0.546 10 0 ACAERN CCOC(=O)Cc1nnc([C@@H](C)N)o1 238262888 572479679 /nfs/dbraw/zinc/47/96/79/572479679.db2.gz UFJSASLHXQXURT-RXMQYKEDSA-N 0 0 199.210 0.195 10 0 ACAERN CCC[C@H](O)C[C@@H](O)COC(C)=O 238262606 572479725 /nfs/dbraw/zinc/47/97/25/572479725.db2.gz AYQXSHNIUDVPLD-DTWKUNHWSA-N 0 0 190.239 0.462 10 0 ACAERN CCC[C@@H](OC)C(=O)NC(=O)OC 238262613 572479748 /nfs/dbraw/zinc/47/97/48/572479748.db2.gz IOVQCBJRJBXNEX-ZCFIWIBFSA-N 0 0 189.211 0.684 10 0 ACAERN Cc1nsc(-c2cnc(N)nn2)n1 74246869 572479816 /nfs/dbraw/zinc/47/98/16/572479816.db2.gz VKJPTABVMJWBBL-UHFFFAOYSA-N 0 0 194.223 0.281 10 0 ACAERN Nc1nc(=O)c(C2CCCC2)c(N)[nH]1 141461716 572479823 /nfs/dbraw/zinc/47/98/23/572479823.db2.gz XPDUMBAVXIOIAP-UHFFFAOYSA-N 0 0 194.238 0.592 10 0 ACAERN CCC[C@@H](OC)C(C)(CO)CO 238262667 572479888 /nfs/dbraw/zinc/47/98/88/572479888.db2.gz IISKVNRMGKVYKC-MRVPVSSYSA-N 0 0 176.256 0.792 10 0 ACAERN CN1C[C@H]([NH3+])C[C@@H](CCC(=O)[O-])C1 250568171 572479900 /nfs/dbraw/zinc/47/99/00/572479900.db2.gz DODVXQZHVGHBNX-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2CSC[C@@H]21 250560281 572479991 /nfs/dbraw/zinc/47/99/91/572479991.db2.gz CIOHVAHIXSPGON-ACZMJKKPSA-N 0 0 187.264 0.364 10 0 ACAERN Cc1nc(N)cc(-c2ccnn2C)n1 84026770 572479972 /nfs/dbraw/zinc/47/99/72/572479972.db2.gz VXPLUNIHPPILME-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COC[C@H](C)Nc1nnc(N)o1 234750347 572480041 /nfs/dbraw/zinc/48/00/41/572480041.db2.gz BZDWGEOPQRQMNB-BYPYZUCNSA-N 0 0 172.188 0.099 10 0 ACAERN CNCc1nnc(CCCOC)o1 87438360 572480059 /nfs/dbraw/zinc/48/00/59/572480059.db2.gz DMYYYJLMBQDKLZ-UHFFFAOYSA-N 0 0 185.227 0.368 10 0 ACAERN CCOC(=O)c1ccc(CO)c(N)c1 238263199 572480080 /nfs/dbraw/zinc/48/00/80/572480080.db2.gz PEGBBUXAQUAVHQ-UHFFFAOYSA-N 0 0 195.218 0.938 10 0 ACAERN COCCCc1nnc([C@H](C)N)o1 87438351 572480094 /nfs/dbraw/zinc/48/00/94/572480094.db2.gz CTIQSYPRORIRCY-LURJTMIESA-N 0 0 185.227 0.668 10 0 ACAERN Cc1c2c(cn1C)C[NH2+]C[C@H]2C(=O)[O-] 74246734 572480182 /nfs/dbraw/zinc/48/01/82/572480182.db2.gz BCXPEUHVFBTQFV-MRVPVSSYSA-N 0 0 194.234 0.605 10 0 ACAERN CO[C@H](C1=N[C@@H](C)C(=O)N1)C1CC1 234750804 572482123 /nfs/dbraw/zinc/48/21/23/572482123.db2.gz JFPRPRVGMRUGQG-FSPLSTOPSA-N 0 0 182.223 0.328 10 0 ACAERN O=Cc1cc[nH]c1CN1CC[C@H](O)C1 74246715 572480225 /nfs/dbraw/zinc/48/02/25/572480225.db2.gz UHAHXKBMHIZIID-VIFPVBQESA-N 0 0 194.234 0.394 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]2CCOC[C@H]21 250560211 572480307 /nfs/dbraw/zinc/48/03/07/572480307.db2.gz CHMPLPQCQWXGKB-XHNCKOQMSA-N 0 0 199.250 0.428 10 0 ACAERN COC[C@H](C)Cc1nc(N)ns1 87438968 572480362 /nfs/dbraw/zinc/48/03/62/572480362.db2.gz IYMIJANMRHWGQN-RXMQYKEDSA-N 0 0 187.268 0.945 10 0 ACAERN CN[C@@H](C)c1nnc(CCCOC)o1 87438417 572480367 /nfs/dbraw/zinc/48/03/67/572480367.db2.gz HONMOUOIDXFJBE-ZETCQYMHSA-N 0 0 199.254 0.929 10 0 ACAERN COc1cc(N)ccc1NCCO 141416305 572480370 /nfs/dbraw/zinc/48/03/70/572480370.db2.gz LNUVIPXYLZTXBY-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN CNc1nc(C)nc(N2CCCC2)n1 84027749 572480373 /nfs/dbraw/zinc/48/03/73/572480373.db2.gz YWDLMPJDONTBJK-UHFFFAOYSA-N 0 0 193.254 0.822 10 0 ACAERN C[N@@H+]1CCC[C@H](C(=O)[O-])[C@@H]2COC[C@H]21 250573010 572480381 /nfs/dbraw/zinc/48/03/81/572480381.db2.gz FCNFHZVYVUGREM-XHNCKOQMSA-N 0 0 199.250 0.428 10 0 ACAERN COC[C@H](C)Cc1nnc([C@H](C)N)o1 87438349 572482544 /nfs/dbraw/zinc/48/25/44/572482544.db2.gz YKUWMUWAXFVUNB-RQJHMYQMSA-N 0 0 199.254 0.914 10 0 ACAERN CC1=C[C@H]([NH3+])[C@@H](C(=O)[O-])C1 141490250 572488044 /nfs/dbraw/zinc/48/80/44/572488044.db2.gz JHTWYDHODRPLCW-WDSKDSINSA-N 0 0 141.170 0.365 10 0 ACAERN CCC[C@@H](OC)[C@@H](O)C(OC)OC 238262823 572480425 /nfs/dbraw/zinc/48/04/25/572480425.db2.gz PBZQKQMPTXMCAQ-HTQZYQBOSA-N 0 0 192.255 0.781 10 0 ACAERN COC(=O)[C@@H]([NH3+])[C@@H](C)CC1CC1 114452118 572480466 /nfs/dbraw/zinc/48/04/66/572480466.db2.gz JVZNICJHZBIWDS-XPUUQOCRSA-N 0 0 171.240 0.923 10 0 ACAERN Cc1nc(CNCc2ccon2)no1 235935749 572480485 /nfs/dbraw/zinc/48/04/85/572480485.db2.gz NERVFSVGTUVBQA-UHFFFAOYSA-N 0 0 194.194 0.656 10 0 ACAERN CCc1c(C(=O)[O-])[nH]c2c1C[NH2+]CC2 74246783 572480489 /nfs/dbraw/zinc/48/04/89/572480489.db2.gz GYGDADHFQWPIFG-UHFFFAOYSA-N 0 0 194.234 0.921 10 0 ACAERN CCCC[C@@H](O)C(=O)CO 141479033 572480496 /nfs/dbraw/zinc/48/04/96/572480496.db2.gz MDPWDVLAQSMOFQ-ZCFIWIBFSA-N 0 0 146.186 0.099 10 0 ACAERN O=C1C[C@H](C(F)(F)F)CNN1 141407828 572480518 /nfs/dbraw/zinc/48/05/18/572480518.db2.gz AFCRDJDKQHUATK-VKHMYHEASA-N 0 0 168.118 0.189 10 0 ACAERN CCNCc1nnc(CCCOC)o1 87438369 572480590 /nfs/dbraw/zinc/48/05/90/572480590.db2.gz UCOIZYAZBWOYMN-UHFFFAOYSA-N 0 0 199.254 0.758 10 0 ACAERN CCCCS(=O)(=O)NOC 62139354 572480593 /nfs/dbraw/zinc/48/05/93/572480593.db2.gz HIVIKZANCCTQPD-UHFFFAOYSA-N 0 0 167.230 0.267 10 0 ACAERN CCCC[N@@H+]1CCNC[C@@H]1C(=O)[O-] 84022223 572480597 /nfs/dbraw/zinc/48/05/97/572480597.db2.gz DCGLXOSZJXMTQS-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN CC(C)[C@H]([NH3+])C(=O)OC1CC1 114452116 572480622 /nfs/dbraw/zinc/48/06/22/572480622.db2.gz KZOVJENFLGBHHA-ZETCQYMHSA-N 0 0 157.213 0.675 10 0 ACAERN COC[C@]1(O)CCCC[C@H]1OC 234751135 572480632 /nfs/dbraw/zinc/48/06/32/572480632.db2.gz VWSYJPREPSFLRA-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CCOCCC1=C(O)CCC1=O 238263212 572480635 /nfs/dbraw/zinc/48/06/35/572480635.db2.gz HXXKVDKDABNVKM-UHFFFAOYSA-N 0 0 170.208 0.961 10 0 ACAERN CCOCCCc1nc(CN)no1 87437949 572480644 /nfs/dbraw/zinc/48/06/44/572480644.db2.gz QVBZMHYVGWDQNV-UHFFFAOYSA-N 0 0 185.227 0.497 10 0 ACAERN CN1CCC[N@H+](C)[C@@H](CC(=O)[O-])C1 250560218 572480706 /nfs/dbraw/zinc/48/07/06/572480706.db2.gz CHVQEQWYRGZRKO-QMMMGPOBSA-N 0 0 186.255 0.097 10 0 ACAERN COC(=O)[C@H]([NH3+])[C@H](C)CC1CC1 114452123 572480708 /nfs/dbraw/zinc/48/07/08/572480708.db2.gz JVZNICJHZBIWDS-HTRCEHHLSA-N 0 0 171.240 0.923 10 0 ACAERN C[N@H+]1[C@H](C(=O)[O-])C[C@@H]2COCC[C@@H]21 250629110 572480724 /nfs/dbraw/zinc/48/07/24/572480724.db2.gz QTDIBWOGPRDMGH-CSMHCCOUSA-N 0 0 185.223 0.180 10 0 ACAERN COC[C@@H](C)Cc1nnc(CN)o1 87438316 572480725 /nfs/dbraw/zinc/48/07/25/572480725.db2.gz NKRZKUWEGLIORU-LURJTMIESA-N 0 0 185.227 0.353 10 0 ACAERN CCCC[N@@H+]1CCNC[C@H]1C(=O)[O-] 84022225 572480759 /nfs/dbraw/zinc/48/07/59/572480759.db2.gz DCGLXOSZJXMTQS-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN CCOC(=O)c1ccc(CNN)cc1 238263185 572480760 /nfs/dbraw/zinc/48/07/60/572480760.db2.gz AGRSFDLVICEQMG-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN CNCc1nnc(C[C@@H](C)COC)o1 87438358 572480776 /nfs/dbraw/zinc/48/07/76/572480776.db2.gz FEIALWYRMHEGLA-SSDOTTSWSA-N 0 0 199.254 0.614 10 0 ACAERN Nc1ncc(N)c(-c2ncsn2)n1 74246867 572480800 /nfs/dbraw/zinc/48/08/00/572480800.db2.gz XHHBTRFKCWUZDZ-UHFFFAOYSA-N 0 0 194.223 0.160 10 0 ACAERN CCOC(=O)Cc1nocc1C=O 238262942 572480849 /nfs/dbraw/zinc/48/08/49/572480849.db2.gz DJDZLGITVGJZKO-UHFFFAOYSA-N 0 0 183.163 0.593 10 0 ACAERN Cc1nn2c(N)nnc2s1 141454588 572480853 /nfs/dbraw/zinc/48/08/53/572480853.db2.gz OXXJKLLDKZGHJY-UHFFFAOYSA-N 0 0 155.186 0.076 10 0 ACAERN C/C=C/Cc1c(N)[nH]c(N)nc1=O 141461922 572480916 /nfs/dbraw/zinc/48/09/16/572480916.db2.gz VLEBAUQWXCLMCK-NSCUHMNNSA-N 0 0 180.211 0.053 10 0 ACAERN COCCCc1cnc(CN)o1 87439016 572480927 /nfs/dbraw/zinc/48/09/27/572480927.db2.gz ZBYKIHFPEZLZJI-UHFFFAOYSA-N 0 0 170.212 0.712 10 0 ACAERN CCOC(=O)Cc1nccc(OC)n1 238262768 572480947 /nfs/dbraw/zinc/48/09/47/572480947.db2.gz MWMPGQOQEBXNPJ-UHFFFAOYSA-N 0 0 196.206 0.591 10 0 ACAERN Cc1nsc(-c2cnnc(N)n2)n1 74246868 572480954 /nfs/dbraw/zinc/48/09/54/572480954.db2.gz CIAGRJYOLFERFL-UHFFFAOYSA-N 0 0 194.223 0.281 10 0 ACAERN CCC(CC)(C(N)=O)C(N)=S 44773506 572480955 /nfs/dbraw/zinc/48/09/55/572480955.db2.gz MKOFJQMXTHJQBJ-UHFFFAOYSA-N 0 0 174.269 0.564 10 0 ACAERN COCC[C@@H](C)CCS(N)(=O)=O 84029509 572480969 /nfs/dbraw/zinc/48/09/69/572480969.db2.gz BVZNYRFLRMWBMT-SSDOTTSWSA-N 0 0 195.284 0.338 10 0 ACAERN CCOCCCc1nc(N)no1 87438179 572480976 /nfs/dbraw/zinc/48/09/76/572480976.db2.gz PHACIRCEGDJNNS-UHFFFAOYSA-N 0 0 171.200 0.621 10 0 ACAERN COC[C@@H](C)Cc1nc(CN)no1 87437943 572481017 /nfs/dbraw/zinc/48/10/17/572481017.db2.gz KEVXFUDURBHQAE-LURJTMIESA-N 0 0 185.227 0.353 10 0 ACAERN Cc1cc2c(n1C)[C@@H](C(=O)[O-])C[NH2+]C2 74246736 572481173 /nfs/dbraw/zinc/48/11/73/572481173.db2.gz RKAIEJCGMDFUMS-QMMMGPOBSA-N 0 0 194.234 0.605 10 0 ACAERN CCOCCCC1N=NC(=O)O1 87438956 572481197 /nfs/dbraw/zinc/48/11/97/572481197.db2.gz DTSWACBOSSBWBJ-UHFFFAOYSA-N 0 0 172.184 0.744 10 0 ACAERN COC[C@]1(O)CCC[C@H](OC)C1 234751263 572481354 /nfs/dbraw/zinc/48/13/54/572481354.db2.gz LEBUWLSEMCGQFM-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN COC[C@H](C)Cc1nnc([C@@H](C)N)o1 87438345 572481253 /nfs/dbraw/zinc/48/12/53/572481253.db2.gz YKUWMUWAXFVUNB-RNFRBKRXSA-N 0 0 199.254 0.914 10 0 ACAERN C[N@H+]1[C@H](C(=O)[O-])C[C@H]2COCC[C@H]21 250629114 572481297 /nfs/dbraw/zinc/48/12/97/572481297.db2.gz QTDIBWOGPRDMGH-RNJXMRFFSA-N 0 0 185.223 0.180 10 0 ACAERN COC[C@H](C)Cc1nc(N)no1 87438176 572481360 /nfs/dbraw/zinc/48/13/60/572481360.db2.gz YTYIMNIZPLWIMO-RXMQYKEDSA-N 0 0 171.200 0.477 10 0 ACAERN CCNC(=S)NC[C@H](C)C(C)=O 238263343 572481486 /nfs/dbraw/zinc/48/14/86/572481486.db2.gz HSTAXHHNXRQQIQ-LURJTMIESA-N 0 0 188.296 0.696 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]2CCOC[C@@H]21 250560207 572481487 /nfs/dbraw/zinc/48/14/87/572481487.db2.gz CHMPLPQCQWXGKB-CIUDSAMLSA-N 0 0 199.250 0.428 10 0 ACAERN CN[C@H](C)c1nnc(CCCOC)o1 87438419 572481490 /nfs/dbraw/zinc/48/14/90/572481490.db2.gz HONMOUOIDXFJBE-SSDOTTSWSA-N 0 0 199.254 0.929 10 0 ACAERN CCOC(=O)N(C)O[C@H](C)CO 238264101 572481570 /nfs/dbraw/zinc/48/15/70/572481570.db2.gz RSHUXRREYARAAS-ZCFIWIBFSA-N 0 0 177.200 0.387 10 0 ACAERN COC[C@@H](C)Cc1nc(N)ns1 87438966 572481613 /nfs/dbraw/zinc/48/16/13/572481613.db2.gz IYMIJANMRHWGQN-YFKPBYRVSA-N 0 0 187.268 0.945 10 0 ACAERN C[N@@H+]1CC[C@@H](O)[C@@H](CCC(=O)[O-])C1 250628895 572482937 /nfs/dbraw/zinc/48/29/37/572482937.db2.gz QRGOWSRFRLTTNK-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H]2CCOCC[C@H]21 250571024 572481683 /nfs/dbraw/zinc/48/16/83/572481683.db2.gz DVAXOWJHIKZFDN-HRDYMLBCSA-N 0 0 199.250 0.428 10 0 ACAERN O=Cc1ccc(CN2CC[C@H](O)C2)[nH]1 74246710 572481689 /nfs/dbraw/zinc/48/16/89/572481689.db2.gz CYVPQMYXOHWCFB-JTQLQIEISA-N 0 0 194.234 0.394 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2CCOCC[C@H]21 250571026 572481707 /nfs/dbraw/zinc/48/17/07/572481707.db2.gz DVAXOWJHIKZFDN-XHNCKOQMSA-N 0 0 199.250 0.428 10 0 ACAERN Cc1n[nH]c(C(=O)NCCC2CC2)n1 87449513 572481712 /nfs/dbraw/zinc/48/17/12/572481712.db2.gz CGEAEQNJXMKNAI-UHFFFAOYSA-N 0 0 194.238 0.643 10 0 ACAERN C[NH+](C)CCc1cccc(C(=O)[O-])n1 74246825 572481720 /nfs/dbraw/zinc/48/17/20/572481720.db2.gz NOCRVOZLPSDDGS-UHFFFAOYSA-N 0 0 194.234 0.884 10 0 ACAERN CCOCCCc1nc(CNC)no1 87438080 572481737 /nfs/dbraw/zinc/48/17/37/572481737.db2.gz UIWJOJWXTXZKMP-UHFFFAOYSA-N 0 0 199.254 0.758 10 0 ACAERN CCOC(=O)CCCOCCO 238263395 572484280 /nfs/dbraw/zinc/48/42/80/572484280.db2.gz ORHCQUCMKOORGW-UHFFFAOYSA-N 0 0 176.212 0.339 10 0 ACAERN CN1Cc2cc(O)cc(N)c2[C@H](O)C1 74246635 572481761 /nfs/dbraw/zinc/48/17/61/572481761.db2.gz WNMRPNXTSSLHSB-SECBINFHSA-N 0 0 194.234 0.453 10 0 ACAERN C[N@H+]1C[C@H](C(=O)[O-])[C@@H](C2CC2)C1 250568121 572481773 /nfs/dbraw/zinc/48/17/73/572481773.db2.gz DNLFRKFWAFDJSG-SFYZADRCSA-N 0 0 169.224 0.659 10 0 ACAERN Cc1c(-c2o[nH]c(=O)c2N)cnn1C 74247046 572483191 /nfs/dbraw/zinc/48/31/91/572483191.db2.gz KPQSOVILRKNDJN-UHFFFAOYSA-N 0 0 194.194 0.671 10 0 ACAERN O=C([O-])[C@H]1CNCC[N@@H+]1CCC1CC1 84023992 572481778 /nfs/dbraw/zinc/48/17/78/572481778.db2.gz LNMHDWZVEQSXQP-SECBINFHSA-N 0 0 198.266 0.145 10 0 ACAERN COC[C@H](C)Cc1nnc(CN)o1 87438318 572481795 /nfs/dbraw/zinc/48/17/95/572481795.db2.gz NKRZKUWEGLIORU-ZCFIWIBFSA-N 0 0 185.227 0.353 10 0 ACAERN CC(C)NC(=O)C(C)(C)C(N)=S 44767562 572481856 /nfs/dbraw/zinc/48/18/56/572481856.db2.gz ZQZWGWFYKSECKD-UHFFFAOYSA-N 0 0 188.296 0.823 10 0 ACAERN COC[C@]1(O)CCCC[C@@H]1OC 234751096 572481867 /nfs/dbraw/zinc/48/18/67/572481867.db2.gz VWSYJPREPSFLRA-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN O=Cc1c[nH]c(CN2CC[C@H](O)C2)c1 74246712 572481883 /nfs/dbraw/zinc/48/18/83/572481883.db2.gz IECQQZKSAKNKIQ-JTQLQIEISA-N 0 0 194.234 0.394 10 0 ACAERN CNc1nc(C)nc(-n2ccnc2)n1 84028036 572481911 /nfs/dbraw/zinc/48/19/11/572481911.db2.gz YZYQUMOVXQEJPL-UHFFFAOYSA-N 0 0 190.210 0.407 10 0 ACAERN Cc1c2c(cn1C)C[NH2+]C[C@@H]2C(=O)[O-] 74246733 572481913 /nfs/dbraw/zinc/48/19/13/572481913.db2.gz BCXPEUHVFBTQFV-QMMMGPOBSA-N 0 0 194.234 0.605 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2CSC[C@H]21 250560440 572481919 /nfs/dbraw/zinc/48/19/19/572481919.db2.gz CIOHVAHIXSPGON-LYFYHCNISA-N 0 0 187.264 0.364 10 0 ACAERN O=Cc1cc(CN2CC[C@H](O)C2)c[nH]1 74246706 572481925 /nfs/dbraw/zinc/48/19/25/572481925.db2.gz KRZYYCPJADCLDD-JTQLQIEISA-N 0 0 194.234 0.394 10 0 ACAERN CCC[C@H](O)[C@@H](O)COC(C)=O 238263768 572481938 /nfs/dbraw/zinc/48/19/38/572481938.db2.gz OPDYIOHIRPMXRT-YUMQZZPRSA-N 0 0 176.212 0.071 10 0 ACAERN CNCc1noc(CCCOC)n1 87438078 572481941 /nfs/dbraw/zinc/48/19/41/572481941.db2.gz FBHBOPRDMUZPOP-UHFFFAOYSA-N 0 0 185.227 0.368 10 0 ACAERN COCCCc1nnc([C@@H](C)N)o1 87438352 572481962 /nfs/dbraw/zinc/48/19/62/572481962.db2.gz CTIQSYPRORIRCY-ZCFIWIBFSA-N 0 0 185.227 0.668 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@@H]2CCOC[C@H]21 250560263 572481965 /nfs/dbraw/zinc/48/19/65/572481965.db2.gz CIKBZVHMQVBBKA-XHNCKOQMSA-N 0 0 199.250 0.428 10 0 ACAERN CNCc1nnc(C[C@H](C)COC)o1 87438356 572481975 /nfs/dbraw/zinc/48/19/75/572481975.db2.gz FEIALWYRMHEGLA-ZETCQYMHSA-N 0 0 199.254 0.614 10 0 ACAERN C[N@H+]1[C@H](C(=O)[O-])C[C@@H]2COCC[C@H]21 250629113 572482040 /nfs/dbraw/zinc/48/20/40/572482040.db2.gz QTDIBWOGPRDMGH-PRJMDXOYSA-N 0 0 185.223 0.180 10 0 ACAERN O=Cc1cc[nH]c1CN1CC[C@@H](O)C1 74246716 572482044 /nfs/dbraw/zinc/48/20/44/572482044.db2.gz UHAHXKBMHIZIID-SECBINFHSA-N 0 0 194.234 0.394 10 0 ACAERN COC[C@@H](C)Cc1nnc([C@@H](C)N)o1 87438343 572482093 /nfs/dbraw/zinc/48/20/93/572482093.db2.gz YKUWMUWAXFVUNB-NKWVEPMBSA-N 0 0 199.254 0.914 10 0 ACAERN C[N@@H+]1CC[C@H](O)[C@@H](CCC(=O)[O-])C1 250628899 572482116 /nfs/dbraw/zinc/48/21/16/572482116.db2.gz QRGOWSRFRLTTNK-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN Cc1nn(C)cc1-c1o[nH]c(=O)c1N 74247048 572482143 /nfs/dbraw/zinc/48/21/43/572482143.db2.gz ZCMKDGHDDFPXJT-UHFFFAOYSA-N 0 0 194.194 0.671 10 0 ACAERN CNC(=O)C(C)(C)C(N)=S 44767622 572482145 /nfs/dbraw/zinc/48/21/45/572482145.db2.gz GWHDUEZHFSPAIH-UHFFFAOYSA-N 0 0 160.242 0.045 10 0 ACAERN [NH3+][C@@H](Cc1c[nH]cn1)c1cc(=O)[n-]o1 74247030 572482357 /nfs/dbraw/zinc/48/23/57/572482357.db2.gz CQSURVRDFGJDSO-LURJTMIESA-N 0 0 194.194 0.346 10 0 ACAERN Cc1cn(C)c(=O)[nH]c1=S 141316032 572482157 /nfs/dbraw/zinc/48/21/57/572482157.db2.gz INLXBFLNJNFHJB-UHFFFAOYSA-N 0 0 156.210 0.751 10 0 ACAERN COCC[C@H](C)CCS(N)(=O)=O 84029508 572482185 /nfs/dbraw/zinc/48/21/85/572482185.db2.gz BVZNYRFLRMWBMT-ZETCQYMHSA-N 0 0 195.284 0.338 10 0 ACAERN Cc1[nH]c2c(c1C)C[NH2+]C[C@@H]2C(=O)[O-] 74246731 572482187 /nfs/dbraw/zinc/48/21/87/572482187.db2.gz PDVMWJCAAVBXMN-QMMMGPOBSA-N 0 0 194.234 0.903 10 0 ACAERN O=Cc1cc(CN2CC[C@@H](O)C2)c[nH]1 74246707 572482226 /nfs/dbraw/zinc/48/22/26/572482226.db2.gz KRZYYCPJADCLDD-SNVBAGLBSA-N 0 0 194.234 0.394 10 0 ACAERN CO[C@H](C1=N[C@H](C)C(=O)N1)C1CC1 234750877 572482238 /nfs/dbraw/zinc/48/22/38/572482238.db2.gz JFPRPRVGMRUGQG-VDTYLAMSSA-N 0 0 182.223 0.328 10 0 ACAERN COC[C@]1(O)CCS[C@H]1C 234751382 572482250 /nfs/dbraw/zinc/48/22/50/572482250.db2.gz UQPLCKKRYKNBQE-NKWVEPMBSA-N 0 0 162.254 0.889 10 0 ACAERN CNCc1noc(C[C@@H](C)COC)n1 87438077 572482258 /nfs/dbraw/zinc/48/22/58/572482258.db2.gz PGIHQUHGEZBXPK-SSDOTTSWSA-N 0 0 199.254 0.614 10 0 ACAERN COCCCC(=O)NC1CC(O)C1 87436600 572482321 /nfs/dbraw/zinc/48/23/21/572482321.db2.gz PYVFIYRCFJOKPI-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN Cc1cccc(C[C@H](C[NH3+])C(=O)[O-])n1 74246649 572482350 /nfs/dbraw/zinc/48/23/50/572482350.db2.gz FTENEYQCYKKJFO-MRVPVSSYSA-N 0 0 194.234 0.592 10 0 ACAERN CCN(CC)[P@](C)(=O)NCCO 238261486 572482372 /nfs/dbraw/zinc/48/23/72/572482372.db2.gz AJXDRFHDKPWHBH-GFCCVEGCSA-N 0 0 194.215 0.733 10 0 ACAERN CN1C[C@@H](CCC(=O)[O-])C[C@@H]([NH3+])C1 250568172 572482398 /nfs/dbraw/zinc/48/23/98/572482398.db2.gz DODVXQZHVGHBNX-JGVFFNPUSA-N 0 0 186.255 0.130 10 0 ACAERN CCNC(=S)NC[C@@H](C)C(C)=O 238263337 572482416 /nfs/dbraw/zinc/48/24/16/572482416.db2.gz HSTAXHHNXRQQIQ-ZCFIWIBFSA-N 0 0 188.296 0.696 10 0 ACAERN c1ncnc(N2CCCCC2)n1 114460187 572482437 /nfs/dbraw/zinc/48/24/37/572482437.db2.gz TYLXQEAIYQACJJ-UHFFFAOYSA-N 0 0 164.212 0.862 10 0 ACAERN C[C@@H]1CO[C@H](O)C[C@@H]1C 141377953 572482441 /nfs/dbraw/zinc/48/24/41/572482441.db2.gz GXTZJXPMSVUQJD-XVMARJQXSA-N 0 0 130.187 0.997 10 0 ACAERN O=Cc1cc[nH]c1CN1CCOCC1 74246714 572482445 /nfs/dbraw/zinc/48/24/45/572482445.db2.gz DBQHAXZSJJEALP-UHFFFAOYSA-N 0 0 194.234 0.659 10 0 ACAERN COC[C@]1(O)CCS[C@@H]1C 234751347 572482466 /nfs/dbraw/zinc/48/24/66/572482466.db2.gz UQPLCKKRYKNBQE-RNFRBKRXSA-N 0 0 162.254 0.889 10 0 ACAERN Cc1[nH]c2c(c1C)C[NH2+]C[C@H]2C(=O)[O-] 74246732 572483224 /nfs/dbraw/zinc/48/32/24/572483224.db2.gz PDVMWJCAAVBXMN-MRVPVSSYSA-N 0 0 194.234 0.903 10 0 ACAERN CC[C@@H](CCCCC(N)=O)C(N)=O 238261456 572483226 /nfs/dbraw/zinc/48/32/26/572483226.db2.gz DEJXMZRDKGDILJ-ZETCQYMHSA-N 0 0 186.255 0.544 10 0 ACAERN Nc1c[nH]c(=O)nc1-c1nccs1 74246876 572482512 /nfs/dbraw/zinc/48/25/12/572482512.db2.gz JDDVJFVOLRIHLD-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN Cc1cccc(C[C@@H](C[NH3+])C(=O)[O-])n1 74246648 572482519 /nfs/dbraw/zinc/48/25/19/572482519.db2.gz FTENEYQCYKKJFO-QMMMGPOBSA-N 0 0 194.234 0.592 10 0 ACAERN CCOC(=O)Cn1cc(C=O)c(C)n1 238263375 572482527 /nfs/dbraw/zinc/48/25/27/572482527.db2.gz BHNBFAGKMLWVAN-UHFFFAOYSA-N 0 0 196.206 0.567 10 0 ACAERN COC[C@@H](C)Cc1nc(N)no1 87438173 572482626 /nfs/dbraw/zinc/48/26/26/572482626.db2.gz YTYIMNIZPLWIMO-YFKPBYRVSA-N 0 0 171.200 0.477 10 0 ACAERN C[N@@H+]1CCC[C@H](CC(=O)[O-])[C@@H](O)C1 250578173 572482644 /nfs/dbraw/zinc/48/26/44/572482644.db2.gz FPEJFYRKYNQLAT-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN Cc1noc(C)c1Cc1nc(N)no1 74247033 572482708 /nfs/dbraw/zinc/48/27/08/572482708.db2.gz QBKDEQMFEVAYMS-UHFFFAOYSA-N 0 0 194.194 0.847 10 0 ACAERN CCC[C@H](O)[C@@H](O)[C@@H](C)OC(C)=O 238263787 572482805 /nfs/dbraw/zinc/48/28/05/572482805.db2.gz GKSLDXPYRSKSPB-YEPSODPASA-N 0 0 190.239 0.460 10 0 ACAERN O=Cc1c[nH]c(CN2CC[C@@H](O)C2)c1 74246713 572482832 /nfs/dbraw/zinc/48/28/32/572482832.db2.gz IECQQZKSAKNKIQ-SNVBAGLBSA-N 0 0 194.234 0.394 10 0 ACAERN CCOC(=O)N(C)OC(C)(C)CO 238264061 572482845 /nfs/dbraw/zinc/48/28/45/572482845.db2.gz UPIGDRPENMTCIK-UHFFFAOYSA-N 0 0 191.227 0.777 10 0 ACAERN Cc1cc(Cc2o[nH]c(=O)c2N)n[nH]1 74247047 572482871 /nfs/dbraw/zinc/48/28/71/572482871.db2.gz HBUQYVBQBHKPPC-UHFFFAOYSA-N 0 0 194.194 0.585 10 0 ACAERN COC[C@@H](C)Cc1cnc(CN)o1 87439018 572482884 /nfs/dbraw/zinc/48/28/84/572482884.db2.gz RQECCNIFEJXHLY-ZETCQYMHSA-N 0 0 184.239 0.958 10 0 ACAERN CCN(CC(C)=O)C(=O)OC 238261691 572482935 /nfs/dbraw/zinc/48/29/35/572482935.db2.gz DUYCRNUFTOJCOV-UHFFFAOYSA-N 0 0 159.185 0.664 10 0 ACAERN CCOC(=O)[C@H]1CCC[C@@H]1CO 238263606 572482940 /nfs/dbraw/zinc/48/29/40/572482940.db2.gz HICIZFCBXBRPGX-SFYZADRCSA-N 0 0 172.224 0.958 10 0 ACAERN CNCc1noc(C[C@H](C)COC)n1 87438075 572482942 /nfs/dbraw/zinc/48/29/42/572482942.db2.gz PGIHQUHGEZBXPK-ZETCQYMHSA-N 0 0 199.254 0.614 10 0 ACAERN CCOC(=O)CCC[C@H]([NH3+])C(=O)[O-] 238263813 572482970 /nfs/dbraw/zinc/48/29/70/572482970.db2.gz RMEYWVJNDMUKPX-LURJTMIESA-N 0 0 189.211 0.132 10 0 ACAERN Cc1cc([C@H](O)CO)sn1 404430007 572482983 /nfs/dbraw/zinc/48/29/83/572482983.db2.gz LXAFXTOCEZWCHO-RXMQYKEDSA-N 0 0 159.210 0.477 10 0 ACAERN COC[C@]1(CO)CCCOC1 234750896 572483019 /nfs/dbraw/zinc/48/30/19/572483019.db2.gz AADQYDZJIMOFAP-MRVPVSSYSA-N 0 0 160.213 0.422 10 0 ACAERN Nc1cccn(COCC2CC2)c1=O 236380423 572483027 /nfs/dbraw/zinc/48/30/27/572483027.db2.gz GHGDBFGPJZAHAY-UHFFFAOYSA-N 0 0 194.234 0.815 10 0 ACAERN O=C([O-])[C@@H]1CNCC[N@@H+]1CCC1CC1 84023993 572483046 /nfs/dbraw/zinc/48/30/46/572483046.db2.gz LNMHDWZVEQSXQP-VIFPVBQESA-N 0 0 198.266 0.145 10 0 ACAERN COC[C@H](C)Cc1cnc(CN)o1 87439020 572483121 /nfs/dbraw/zinc/48/31/21/572483121.db2.gz RQECCNIFEJXHLY-SSDOTTSWSA-N 0 0 184.239 0.958 10 0 ACAERN NC(=O)CC[C@H](O)C(F)(F)F 141357805 572483252 /nfs/dbraw/zinc/48/32/52/572483252.db2.gz OZMQDPVSCCBTAR-VKHMYHEASA-N 0 0 171.118 0.175 10 0 ACAERN CC1=CC(=O)N2C=CC=C[C@@H]2N1 44787340 572483146 /nfs/dbraw/zinc/48/31/46/572483146.db2.gz OXWQFCYLRVTAGB-MRVPVSSYSA-N 0 0 162.192 0.732 10 0 ACAERN CCNC(=S)SCCC(N)=O 238263968 572483156 /nfs/dbraw/zinc/48/31/56/572483156.db2.gz GRHFHIKQILMXBM-UHFFFAOYSA-N 0 0 192.309 0.489 10 0 ACAERN C[N@@H+]1CCC[C@H](C(=O)[O-])[C@@H]2COC[C@@H]21 250573003 572483162 /nfs/dbraw/zinc/48/31/62/572483162.db2.gz FCNFHZVYVUGREM-CIUDSAMLSA-N 0 0 199.250 0.428 10 0 ACAERN CC(C)[C@@H]([NH3+])C(=O)OC1CC1 114452114 572483175 /nfs/dbraw/zinc/48/31/75/572483175.db2.gz KZOVJENFLGBHHA-SSDOTTSWSA-N 0 0 157.213 0.675 10 0 ACAERN Cc1nc(N)cc(-c2cnn(C)c2)n1 84026450 572483259 /nfs/dbraw/zinc/48/32/59/572483259.db2.gz GGCINLCJHHTRRB-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCOc1cnc(N)nc1OCC 238261577 572483398 /nfs/dbraw/zinc/48/33/98/572483398.db2.gz CADKDPKXPKZDMM-UHFFFAOYSA-N 0 0 183.211 0.856 10 0 ACAERN COCc1ncco1 114460449 572483417 /nfs/dbraw/zinc/48/34/17/572483417.db2.gz QKPYNROLRFWVMB-UHFFFAOYSA-N 0 0 113.116 0.821 10 0 ACAERN COC[C@@H](C)Cc1nnc([C@H](C)N)o1 87438347 572483423 /nfs/dbraw/zinc/48/34/23/572483423.db2.gz YKUWMUWAXFVUNB-BQBZGAKWSA-N 0 0 199.254 0.914 10 0 ACAERN CCOC(=O)[C@H]1CC=C[C@H]1NC(C)=O 238261812 572483464 /nfs/dbraw/zinc/48/34/64/572483464.db2.gz MQVIJNYKWFABLT-DTWKUNHWSA-N 0 0 197.234 0.630 10 0 ACAERN Cc1cc2c(n1C)[C@H](C(=O)[O-])C[NH2+]C2 74246735 572483480 /nfs/dbraw/zinc/48/34/80/572483480.db2.gz RKAIEJCGMDFUMS-MRVPVSSYSA-N 0 0 194.234 0.605 10 0 ACAERN CON[C@H](C)c1nccnc1C 234749273 572483506 /nfs/dbraw/zinc/48/35/06/572483506.db2.gz LUVPILBSKNTIAZ-SSDOTTSWSA-N 0 0 167.212 0.997 10 0 ACAERN COCCCc1nc(CN)no1 87437947 572483526 /nfs/dbraw/zinc/48/35/26/572483526.db2.gz MFXDYSITXWNQNL-UHFFFAOYSA-N 0 0 171.200 0.107 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2CCOCC[C@@H]21 250571022 572483532 /nfs/dbraw/zinc/48/35/32/572483532.db2.gz DVAXOWJHIKZFDN-CIUDSAMLSA-N 0 0 199.250 0.428 10 0 ACAERN C[C@H]1C=CC(=O)N1 141377955 572483596 /nfs/dbraw/zinc/48/35/96/572483596.db2.gz YPTUGTJJTBAEHK-BYPYZUCNSA-N 0 0 97.117 0.061 10 0 ACAERN CCOC(=O)CCC[C@@H]([NH3+])C(=O)[O-] 238263539 572483719 /nfs/dbraw/zinc/48/37/19/572483719.db2.gz RMEYWVJNDMUKPX-ZCFIWIBFSA-N 0 0 189.211 0.132 10 0 ACAERN Cc1cc(C[C@@H](C[NH3+])C(=O)[O-])ccn1 74246652 572483789 /nfs/dbraw/zinc/48/37/89/572483789.db2.gz DUMDFPNUEMSHHC-VIFPVBQESA-N 0 0 194.234 0.592 10 0 ACAERN Cc1cc(C[C@H](C[NH3+])C(=O)[O-])ccn1 74246653 572483794 /nfs/dbraw/zinc/48/37/94/572483794.db2.gz DUMDFPNUEMSHHC-SECBINFHSA-N 0 0 194.234 0.592 10 0 ACAERN O=Cc1ccc(CN2CC[C@@H](O)C2)[nH]1 74246711 572483802 /nfs/dbraw/zinc/48/38/02/572483802.db2.gz CYVPQMYXOHWCFB-SNVBAGLBSA-N 0 0 194.234 0.394 10 0 ACAERN Cc1cc([C@@H](O)CO)sn1 404430011 572483825 /nfs/dbraw/zinc/48/38/25/572483825.db2.gz LXAFXTOCEZWCHO-YFKPBYRVSA-N 0 0 159.210 0.477 10 0 ACAERN COC(=O)[C@H]([NH3+])[C@@H](C)CC1CC1 114452120 572483837 /nfs/dbraw/zinc/48/38/37/572483837.db2.gz JVZNICJHZBIWDS-POYBYMJQSA-N 0 0 171.240 0.923 10 0 ACAERN CCC[C@@H]([C@@H]([NH3+])CC)S(=O)(=O)[O-] 238263892 572483847 /nfs/dbraw/zinc/48/38/47/572483847.db2.gz VIJYJVMEOSPPKF-BQBZGAKWSA-N 0 0 195.284 0.780 10 0 ACAERN CCOC(=O)N(C)O[C@H](CC)CO 238264104 572483880 /nfs/dbraw/zinc/48/38/80/572483880.db2.gz BGXWCCKGIWAQJH-SSDOTTSWSA-N 0 0 191.227 0.777 10 0 ACAERN COC(=O)[C@@H]([NH3+])[C@H](C)CC1CC1 114452121 572483902 /nfs/dbraw/zinc/48/39/02/572483902.db2.gz JVZNICJHZBIWDS-SVRRBLITSA-N 0 0 171.240 0.923 10 0 ACAERN COC[C@]1(O)CCC[C@@H](OC)C1 234751214 572483917 /nfs/dbraw/zinc/48/39/17/572483917.db2.gz LEBUWLSEMCGQFM-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CNC(=O)c1ccc(COC)nc1 141348623 572483958 /nfs/dbraw/zinc/48/39/58/572483958.db2.gz OYWGCKQJSPNVAA-UHFFFAOYSA-N 0 0 180.207 0.588 10 0 ACAERN C[C@@H]1CO[C@@H](O)C[C@@H]1C 141377779 572483980 /nfs/dbraw/zinc/48/39/80/572483980.db2.gz GXTZJXPMSVUQJD-RRKCRQDMSA-N 0 0 130.187 0.997 10 0 ACAERN CNc1nccnc1-c1nccn1C 84027937 572483981 /nfs/dbraw/zinc/48/39/81/572483981.db2.gz ADKFCGIJIHXJEL-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CCOCC(C(C)=O)C(C)=O 238261530 572484001 /nfs/dbraw/zinc/48/40/01/572484001.db2.gz DMIFLRZMBNJTKQ-UHFFFAOYSA-N 0 0 158.197 0.817 10 0 ACAERN CNC(=O)Cc1ccc(N)c(O)c1 141329501 572484003 /nfs/dbraw/zinc/48/40/03/572484003.db2.gz ODLRHIFAGQKWNE-UHFFFAOYSA-N 0 0 180.207 0.263 10 0 ACAERN COC[C@H]([NH3+])C1(C(=O)[O-])CCC1 308041350 572484013 /nfs/dbraw/zinc/48/40/13/572484013.db2.gz NOSJQFULFPTLEC-LURJTMIESA-N 0 0 173.212 0.215 10 0 ACAERN Cc1cn(C)c(=S)[nH]c1=O 141315846 572484015 /nfs/dbraw/zinc/48/40/15/572484015.db2.gz QAMXFYYZTPYIKZ-UHFFFAOYSA-N 0 0 156.210 0.751 10 0 ACAERN C[C@@H](O)Cc1nsc(N)n1 141315536 572484026 /nfs/dbraw/zinc/48/40/26/572484026.db2.gz ZXAFTQNRJSUFDE-GSVOUGTGSA-N 0 0 159.214 0.044 10 0 ACAERN CC1=CC(=O)N2C=CC=C[C@H]2N1 44787341 572484065 /nfs/dbraw/zinc/48/40/65/572484065.db2.gz OXWQFCYLRVTAGB-QMMMGPOBSA-N 0 0 162.192 0.732 10 0 ACAERN [NH3+]CC(=S)NC(=O)c1ccccc1 141336350 572484120 /nfs/dbraw/zinc/48/41/20/572484120.db2.gz CTFBPTNPEMOLPW-UHFFFAOYSA-N 0 0 194.259 0.703 10 0 ACAERN NC(=O)CC[C@@H](O)C(F)(F)F 141357615 572484127 /nfs/dbraw/zinc/48/41/27/572484127.db2.gz OZMQDPVSCCBTAR-GSVOUGTGSA-N 0 0 171.118 0.175 10 0 ACAERN CC(=O)Cc1nc(C)nc(C)n1 141304489 572484181 /nfs/dbraw/zinc/48/41/81/572484181.db2.gz SKGINTDLFNDKKP-UHFFFAOYSA-N 0 0 165.196 0.620 10 0 ACAERN CCOC(=O)CCC[C@H]1CCNC1=O 238263919 572484215 /nfs/dbraw/zinc/48/42/15/572484215.db2.gz ZITAHBZQXZHDGX-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN CC1=C[C@@H](CC(=O)[O-])[NH2+]C1 141472975 572484217 /nfs/dbraw/zinc/48/42/17/572484217.db2.gz CTSPXAOWZVQFPN-LURJTMIESA-N 0 0 141.170 0.379 10 0 ACAERN CCOC(=O)[C@H]1CC=C[C@@H]1NC(C)=O 238261785 572484226 /nfs/dbraw/zinc/48/42/26/572484226.db2.gz MQVIJNYKWFABLT-IUCAKERBSA-N 0 0 197.234 0.630 10 0 ACAERN CON[C@@H](C)c1nccnc1C 234746216 572484329 /nfs/dbraw/zinc/48/43/29/572484329.db2.gz LUVPILBSKNTIAZ-ZETCQYMHSA-N 0 0 167.212 0.997 10 0 ACAERN N[C@H](c1cocn1)[C@H](O)c1cc[nH]n1 74246997 572484367 /nfs/dbraw/zinc/48/43/67/572484367.db2.gz XCHYURHNGVVBSL-HTQZYQBOSA-N 0 0 194.194 0.131 10 0 ACAERN Cn1cnc(-c2ncc(C=O)s2)n1 74246878 572484381 /nfs/dbraw/zinc/48/43/81/572484381.db2.gz YXMUKKFQTQKELC-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN CCOC[C@@H](O)c1cccnc1N 84063412 572484424 /nfs/dbraw/zinc/48/44/24/572484424.db2.gz DFXQSHHPGTWZQI-MRVPVSSYSA-N 0 0 182.223 0.734 10 0 ACAERN CCOC[C@H](O)c1cccnc1N 84063410 572484444 /nfs/dbraw/zinc/48/44/44/572484444.db2.gz DFXQSHHPGTWZQI-QMMMGPOBSA-N 0 0 182.223 0.734 10 0 ACAERN CCC[C@@H](O)c1ccc(=O)[nH]c1CO 238261773 572484450 /nfs/dbraw/zinc/48/44/50/572484450.db2.gz FNQPTDUMOGZQBY-SECBINFHSA-N 0 0 197.234 0.701 10 0 ACAERN CCCC(=O)NC(=O)OC 141322288 572484455 /nfs/dbraw/zinc/48/44/55/572484455.db2.gz HVZRLFPBDBCPOD-UHFFFAOYSA-N 0 0 145.158 0.669 10 0 ACAERN COC[C@@H](C)Cc1ocnc1CO 87439502 572484458 /nfs/dbraw/zinc/48/44/58/572484458.db2.gz OJWZAVUJQZDQQW-ZETCQYMHSA-N 0 0 185.223 0.992 10 0 ACAERN CCNC(=S)N[C@@H](C)[C@H](O)CC 238263540 572484464 /nfs/dbraw/zinc/48/44/64/572484464.db2.gz QHBFBXIQXOVBDI-NKWVEPMBSA-N 0 0 190.312 0.630 10 0 ACAERN N[C@@H](c1cnco1)[C@@H](O)c1cn[nH]c1 74246994 572484513 /nfs/dbraw/zinc/48/45/13/572484513.db2.gz JAJDGOUOIMVPEO-YUMQZZPRSA-N 0 0 194.194 0.131 10 0 ACAERN OC[C@@H](O)c1cccc2c1CCO2 44857497 572484525 /nfs/dbraw/zinc/48/45/25/572484525.db2.gz GISHMZNHTLGCGK-SECBINFHSA-N 0 0 180.203 0.647 10 0 ACAERN CNCc1ncc(CCCOC)o1 87439056 572484526 /nfs/dbraw/zinc/48/45/26/572484526.db2.gz OATNDJXBNOTDLF-UHFFFAOYSA-N 0 0 184.239 0.973 10 0 ACAERN CCOC[C@H](O)Cc1cnn(CC)c1 84063346 572484543 /nfs/dbraw/zinc/48/45/43/572484543.db2.gz KIZGMESGHRXYRA-SNVBAGLBSA-N 0 0 198.266 0.843 10 0 ACAERN CC[C@](O)(Cc1nncn1C)C1CC1 689734289 572484545 /nfs/dbraw/zinc/48/45/45/572484545.db2.gz VTHIBPLJRSDXFD-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H](C(=O)NC1CC1)C(N)=S 44828683 572484548 /nfs/dbraw/zinc/48/45/48/572484548.db2.gz WRSUCMZCXQDYMD-SCSAIBSYSA-N 0 0 172.253 0.187 10 0 ACAERN CCOCC(=O)c1cccnc1N 84062950 572484579 /nfs/dbraw/zinc/48/45/79/572484579.db2.gz RWDSHMITMOGUDU-UHFFFAOYSA-N 0 0 180.207 0.883 10 0 ACAERN CC[C@H](C(=O)NC(C)C)C(N)=S 44828587 572484584 /nfs/dbraw/zinc/48/45/84/572484584.db2.gz QKZUOQNXJQNRJQ-LURJTMIESA-N 0 0 188.296 0.823 10 0 ACAERN CCOCC(=O)c1cnccn1 84062949 572484619 /nfs/dbraw/zinc/48/46/19/572484619.db2.gz MTOMDDAYOJZZOL-UHFFFAOYSA-N 0 0 166.180 0.696 10 0 ACAERN CCOCC(=O)c1cncnc1 84062825 572484663 /nfs/dbraw/zinc/48/46/63/572484663.db2.gz QWADNOQRYSLHKG-UHFFFAOYSA-N 0 0 166.180 0.696 10 0 ACAERN CN1C[C@H]([NH3+])[C@@H](O)c2sccc21 250630143 572486284 /nfs/dbraw/zinc/48/62/84/572486284.db2.gz QXGINKHWCMGNKX-CAHLUQPWSA-N 0 0 184.264 0.559 10 0 ACAERN CC[C@@](O)(Cc1nncn1C)C1CC1 689734292 572484737 /nfs/dbraw/zinc/48/47/37/572484737.db2.gz VTHIBPLJRSDXFD-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN CCNC(=S)N[C@H](C)[C@H](O)CC 238263612 572484776 /nfs/dbraw/zinc/48/47/76/572484776.db2.gz QHBFBXIQXOVBDI-RNFRBKRXSA-N 0 0 190.312 0.630 10 0 ACAERN CCC[C@H](O)[C@@H](O)CCOC 238263734 572484780 /nfs/dbraw/zinc/48/47/80/572484780.db2.gz YCHHPMXKMWYKOB-YUMQZZPRSA-N 0 0 162.229 0.545 10 0 ACAERN C[C@@H]1C=CC(=O)N1 141377767 572484782 /nfs/dbraw/zinc/48/47/82/572484782.db2.gz YPTUGTJJTBAEHK-SCSAIBSYSA-N 0 0 97.117 0.061 10 0 ACAERN CCN1C[C@H](C)[NH2+][C@@H](CC(=O)[O-])C1 250354575 572484899 /nfs/dbraw/zinc/48/48/99/572484899.db2.gz RXSMNHGYGIOPRY-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN CCC[C@H](C(=O)NC)C(N)=S 44828755 572484910 /nfs/dbraw/zinc/48/49/10/572484910.db2.gz OEJBTEHVNKCKAD-YFKPBYRVSA-N 0 0 174.269 0.435 10 0 ACAERN CC[C@H](C(=O)NC)C(N)=S 44828751 572485006 /nfs/dbraw/zinc/48/50/06/572485006.db2.gz KKQPLTHNXBMSND-BYPYZUCNSA-N 0 0 160.242 0.045 10 0 ACAERN CCCNC(=O)[C@@H](C)C(N)=S 44828458 572485103 /nfs/dbraw/zinc/48/51/03/572485103.db2.gz FLRSMPXSMHBYLD-YFKPBYRVSA-N 0 0 174.269 0.435 10 0 ACAERN CCOC[C@H](O)c1ccnn1C 84063123 572485119 /nfs/dbraw/zinc/48/51/19/572485119.db2.gz UHUFNPPHNNPASX-QMMMGPOBSA-N 0 0 170.212 0.490 10 0 ACAERN CCOC(=O)[C@H]1CCC[C@H]1CO 238263753 572485128 /nfs/dbraw/zinc/48/51/28/572485128.db2.gz HICIZFCBXBRPGX-YUMQZZPRSA-N 0 0 172.224 0.958 10 0 ACAERN CCNC(=S)N[C@H](C)[C@@H](O)CC 238263602 572485160 /nfs/dbraw/zinc/48/51/60/572485160.db2.gz QHBFBXIQXOVBDI-RQJHMYQMSA-N 0 0 190.312 0.630 10 0 ACAERN CC(C)c1ccnc([C@H](N)C(N)=O)n1 74246466 572485178 /nfs/dbraw/zinc/48/51/78/572485178.db2.gz JLCANBDIKHVLEW-SSDOTTSWSA-N 0 0 194.238 0.085 10 0 ACAERN CCNC(=O)[C@H](CC)C(N)=S 44828786 572485229 /nfs/dbraw/zinc/48/52/29/572485229.db2.gz XYQRQYHMEOBJJA-RXMQYKEDSA-N 0 0 174.269 0.435 10 0 ACAERN N[C@H](c1cocn1)[C@H](O)c1c[nH]cn1 74247001 572485299 /nfs/dbraw/zinc/48/52/99/572485299.db2.gz HMHYQNYQVDUTSR-HTQZYQBOSA-N 0 0 194.194 0.131 10 0 ACAERN CCOCC(=O)Cc1cnn(C)c1 84062852 572485302 /nfs/dbraw/zinc/48/53/02/572485302.db2.gz BWLFITKVKWQYHS-UHFFFAOYSA-N 0 0 182.223 0.568 10 0 ACAERN N[C@H](c1cocn1)[C@@H](O)c1c[nH]cn1 74247000 572485320 /nfs/dbraw/zinc/48/53/20/572485320.db2.gz HMHYQNYQVDUTSR-SFYZADRCSA-N 0 0 194.194 0.131 10 0 ACAERN CCOC[C@H](O)C[C@@H]1CCCO1 84063244 572485351 /nfs/dbraw/zinc/48/53/51/572485351.db2.gz WJMAIBJSQHPUMS-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CCNC(=O)[C@@H](CC)C(N)=S 44828785 572485365 /nfs/dbraw/zinc/48/53/65/572485365.db2.gz XYQRQYHMEOBJJA-YFKPBYRVSA-N 0 0 174.269 0.435 10 0 ACAERN CC(C)[C@@H](C(N)=O)C(N)=S 44832613 572485380 /nfs/dbraw/zinc/48/53/80/572485380.db2.gz SQXDZMJQFCAWFI-BYPYZUCNSA-N 0 0 160.242 0.030 10 0 ACAERN COC[C@H](C)Cc1ocnc1CO 87439503 572485449 /nfs/dbraw/zinc/48/54/49/572485449.db2.gz OJWZAVUJQZDQQW-SSDOTTSWSA-N 0 0 185.223 0.992 10 0 ACAERN CCCCc1cc(C(N)=O)[nH]c(=O)n1 238262000 572485635 /nfs/dbraw/zinc/48/56/35/572485635.db2.gz FXDKKMVGSDPDTI-UHFFFAOYSA-N 0 0 195.222 0.624 10 0 ACAERN COC[C@@H]([NH3+])C1(C(=O)[O-])CCC1 308041351 572485528 /nfs/dbraw/zinc/48/55/28/572485528.db2.gz NOSJQFULFPTLEC-ZCFIWIBFSA-N 0 0 173.212 0.215 10 0 ACAERN CCOCC(=O)Cc1ccnc(N)c1 84062979 572485475 /nfs/dbraw/zinc/48/54/75/572485475.db2.gz WYQXWBWXYDXUBI-UHFFFAOYSA-N 0 0 194.234 0.812 10 0 ACAERN CCOC[C@H](O)c1cnccn1 84063495 572485557 /nfs/dbraw/zinc/48/55/57/572485557.db2.gz PRVIUWSFNDHZNA-QMMMGPOBSA-N 0 0 168.196 0.547 10 0 ACAERN CCOC[C@H](O)c1cncnc1 84063427 572485565 /nfs/dbraw/zinc/48/55/65/572485565.db2.gz RSSBBFCUEJCDTC-QMMMGPOBSA-N 0 0 168.196 0.547 10 0 ACAERN CC(C)NC(=O)[C@H](C)C(N)=S 44828585 572485575 /nfs/dbraw/zinc/48/55/75/572485575.db2.gz GQUHEMCLONDXKB-RXMQYKEDSA-N 0 0 174.269 0.433 10 0 ACAERN Nc1ncc([C@@H]2CCCCN2O)cn1 74246523 572485599 /nfs/dbraw/zinc/48/55/99/572485599.db2.gz YPBZKPFLXJDNJT-QMMMGPOBSA-N 0 0 194.238 0.975 10 0 ACAERN CCOC[C@H](O)c1ccnn1CC 84063203 572485622 /nfs/dbraw/zinc/48/56/22/572485622.db2.gz CLHMLXMOFXXFKI-VIFPVBQESA-N 0 0 184.239 0.973 10 0 ACAERN CCOC(=O)[C@H]1CC[C@@H](CO)O1 238264601 572485676 /nfs/dbraw/zinc/48/56/76/572485676.db2.gz FBEUETTZRBIHNX-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN CCOC(=O)Cc1cncc(N)c1 238262009 572485688 /nfs/dbraw/zinc/48/56/88/572485688.db2.gz WTIQOHKDJBHQJA-UHFFFAOYSA-N 0 0 180.207 0.769 10 0 ACAERN CC[C@@H](C(=O)NC)C(N)=S 44828753 572485706 /nfs/dbraw/zinc/48/57/06/572485706.db2.gz KKQPLTHNXBMSND-SCSAIBSYSA-N 0 0 160.242 0.045 10 0 ACAERN CCOC[C@@H](O)c1cnn(CC)c1 84063283 572485850 /nfs/dbraw/zinc/48/58/50/572485850.db2.gz UHMFAOBKEMXMKZ-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN CCN(C)C(=O)[C@@H](C)C(N)=S 44834894 572485883 /nfs/dbraw/zinc/48/58/83/572485883.db2.gz HNRSFVFRBCXJOA-YFKPBYRVSA-N 0 0 174.269 0.387 10 0 ACAERN [NH3+][C@@H](CC1=CCC(=O)CC1)C(=O)[O-] 141491127 572485930 /nfs/dbraw/zinc/48/59/30/572485930.db2.gz KUGCNRWRXOKPBA-QMMMGPOBSA-N 0 0 183.207 0.468 10 0 ACAERN CCOC[C@@H](O)c1cncnc1 84063431 572485931 /nfs/dbraw/zinc/48/59/31/572485931.db2.gz RSSBBFCUEJCDTC-MRVPVSSYSA-N 0 0 168.196 0.547 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2COCC[C@@H]21 250592543 572485936 /nfs/dbraw/zinc/48/59/36/572485936.db2.gz HUWZFYJPGFJUBH-FXQIFTODSA-N 0 0 185.223 0.038 10 0 ACAERN [NH3+][C@H](CC1=CCC(=O)CC1)C(=O)[O-] 141491312 572485942 /nfs/dbraw/zinc/48/59/42/572485942.db2.gz KUGCNRWRXOKPBA-MRVPVSSYSA-N 0 0 183.207 0.468 10 0 ACAERN CCOCc1nc(COC)cc(=O)[nH]1 84062608 572485960 /nfs/dbraw/zinc/48/59/60/572485960.db2.gz CUKZDPRJYJTLEN-UHFFFAOYSA-N 0 0 198.222 0.453 10 0 ACAERN CCOC[C@@H](O)C[C@H]1CCCO1 84063249 572486011 /nfs/dbraw/zinc/48/60/11/572486011.db2.gz WJMAIBJSQHPUMS-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1cc([C@@H]2CCCN2O)nc(N)n1 74246525 572486068 /nfs/dbraw/zinc/48/60/68/572486068.db2.gz ZZNYNMVLMQMLPD-QMMMGPOBSA-N 0 0 194.238 0.893 10 0 ACAERN CC1=C[C@@H]([NH3+])[C@@H](C(=O)[O-])C1 141490435 572486220 /nfs/dbraw/zinc/48/62/20/572486220.db2.gz JHTWYDHODRPLCW-NTSWFWBYSA-N 0 0 141.170 0.365 10 0 ACAERN O=CCNc1ccnc(=O)[nH]1 307771589 572486251 /nfs/dbraw/zinc/48/62/51/572486251.db2.gz HYCLGTOWPGNUDZ-ARJAWSKDSA-N 0 0 153.141 0.623 10 0 ACAERN COC(OC)[P@H](=O)OC 141386311 572486136 /nfs/dbraw/zinc/48/61/36/572486136.db2.gz WWLJAPIXMAPFDO-UHFFFAOYSA-N 0 0 154.102 0.684 10 0 ACAERN NC(=O)[C@@H]1C[C@@H]1c1cccnc1 44857527 572486158 /nfs/dbraw/zinc/48/61/58/572486158.db2.gz MWZLYFACNVBWDN-HTQZYQBOSA-N 0 0 162.192 0.670 10 0 ACAERN Cn1cnnc1-c1ncc(C=O)s1 74246879 572486183 /nfs/dbraw/zinc/48/61/83/572486183.db2.gz DWXJCBHOESWPII-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN N[C@H](c1cocn1)[C@@H](O)c1cc[nH]n1 74246996 572486260 /nfs/dbraw/zinc/48/62/60/572486260.db2.gz XCHYURHNGVVBSL-SFYZADRCSA-N 0 0 194.194 0.131 10 0 ACAERN CCC(=O)O[C@H](C)[C@@H](C)O 141498490 572486293 /nfs/dbraw/zinc/48/62/93/572486293.db2.gz KCYAHBGNNRDATB-PHDIDXHHSA-N 0 0 146.186 0.709 10 0 ACAERN CCOCC1=NC(=O)C(CC)C(=O)N1 84062624 572486295 /nfs/dbraw/zinc/48/62/95/572486295.db2.gz XZQKNJFWNCJOTL-UHFFFAOYSA-N 0 0 198.222 0.574 10 0 ACAERN CCOC(=O)CCNC(C)=S 238265179 572486329 /nfs/dbraw/zinc/48/63/29/572486329.db2.gz STQCIPMTNXRRRB-UHFFFAOYSA-N 0 0 175.253 0.877 10 0 ACAERN CCOC[C@H](O)Cc1ncnn1CC 84063214 572486379 /nfs/dbraw/zinc/48/63/79/572486379.db2.gz GTRWGDDSIIDRKQ-MRVPVSSYSA-N 0 0 199.254 0.238 10 0 ACAERN CNC(=O)[C@@H](C(N)=S)C(C)C 44828759 572486387 /nfs/dbraw/zinc/48/63/87/572486387.db2.gz OYFWEBGCLNMZJI-RXMQYKEDSA-N 0 0 174.269 0.291 10 0 ACAERN CCCn1cnc(CO)c1CO 238264284 572486407 /nfs/dbraw/zinc/48/64/07/572486407.db2.gz CSSQUEIJJCAMFB-UHFFFAOYSA-N 0 0 170.212 0.278 10 0 ACAERN CCOC[C@@H](O)Cc1ncnn1CC 84063212 572486423 /nfs/dbraw/zinc/48/64/23/572486423.db2.gz GTRWGDDSIIDRKQ-QMMMGPOBSA-N 0 0 199.254 0.238 10 0 ACAERN CC[NH2+][C@H]1CCN(C)C[C@H]1C(=O)[O-] 250580838 572486433 /nfs/dbraw/zinc/48/64/33/572486433.db2.gz AOPXQKZKZPKOBH-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN CCOC[C@@H](O)Cc1cnn(C)c1 84063005 572486462 /nfs/dbraw/zinc/48/64/62/572486462.db2.gz CWLVIHGNMJRKHA-VIFPVBQESA-N 0 0 184.239 0.360 10 0 ACAERN CN1CC[C@@H](C(=O)[O-])[C@@H]([NH2+]C2CC2)C1 250590273 572486600 /nfs/dbraw/zinc/48/66/00/572486600.db2.gz HIIMXRCKURTWLJ-BDAKNGLRSA-N 0 0 198.266 0.143 10 0 ACAERN CCOCc1nc(CC)cc(=O)[nH]1 84062594 572486519 /nfs/dbraw/zinc/48/65/19/572486519.db2.gz QADBYPQVLYADCE-UHFFFAOYSA-N 0 0 182.223 0.869 10 0 ACAERN CCC[C@@H]1C=C([C@H](O)CO)OC1=O 238264784 572486528 /nfs/dbraw/zinc/48/65/28/572486528.db2.gz NXTUFKQHHLMUKN-RNFRBKRXSA-N 0 0 186.207 0.197 10 0 ACAERN CN1C[C@@H]([NH3+])[C@@H](O)c2sccc21 250630146 572486537 /nfs/dbraw/zinc/48/65/37/572486537.db2.gz QXGINKHWCMGNKX-IYSWYEEDSA-N 0 0 184.264 0.559 10 0 ACAERN C[C@@H](C(=O)Nc1cn[nH]c1)C(N)=S 44837323 572486571 /nfs/dbraw/zinc/48/65/71/572486571.db2.gz CFPXUCRGJWGXDJ-SCSAIBSYSA-N 0 0 198.251 0.270 10 0 ACAERN CC(C)[NH2+]CCCO[P@@H](=O)[O-] 307772430 572486573 /nfs/dbraw/zinc/48/65/73/572486573.db2.gz JYPLATALCBBAJT-UHFFFAOYSA-N 0 0 181.172 0.773 10 0 ACAERN C[N@@H+]1CCCC[C@@H]([C@@H](O)C(=O)[O-])C1 250588287 572486660 /nfs/dbraw/zinc/48/66/60/572486660.db2.gz GYKSNPKTGQUJQK-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN C[N@@H+]1CC[C@@H](C[C@H](CO)C(=O)[O-])C1 250594542 572486673 /nfs/dbraw/zinc/48/66/73/572486673.db2.gz IHPBKEKROLUSIN-JGVFFNPUSA-N 0 0 187.239 0.021 10 0 ACAERN CC(C)Cc1[n-]n(C)c(=O)c1CC[NH3+] 250588096 572486722 /nfs/dbraw/zinc/48/67/22/572486722.db2.gz ZERDCDRVTCXKKV-UHFFFAOYSA-N 0 0 197.282 0.825 10 0 ACAERN Cc1nc(N)ncc1[C@@H]1COCCN1 74246480 572486712 /nfs/dbraw/zinc/48/67/12/572486712.db2.gz LWNZUZYUUXYAOO-QMMMGPOBSA-N 0 0 194.238 0.028 10 0 ACAERN CCC[C@@H](C(N)=O)C(N)=S 44832609 572486719 /nfs/dbraw/zinc/48/67/19/572486719.db2.gz VQSXHTDCRUEMJZ-BYPYZUCNSA-N 0 0 160.242 0.174 10 0 ACAERN CCOC(=O)N(CC)O[C@H](C)CO 238264467 572486753 /nfs/dbraw/zinc/48/67/53/572486753.db2.gz BFRABBVEUKBQTJ-SSDOTTSWSA-N 0 0 191.227 0.777 10 0 ACAERN C[N@@H+]1CCCC[C@H]([C@@H](O)C(=O)[O-])C1 250588290 572486775 /nfs/dbraw/zinc/48/67/75/572486775.db2.gz GYKSNPKTGQUJQK-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN CCOC[C@H](O)c1nccn1CC 84063292 572486782 /nfs/dbraw/zinc/48/67/82/572486782.db2.gz UHKBUWUXHUPGGX-QMMMGPOBSA-N 0 0 184.239 0.973 10 0 ACAERN COCC1=NC(=O)CN1C 234743898 572486815 /nfs/dbraw/zinc/48/68/15/572486815.db2.gz BUXSDMYUMHJUGL-UHFFFAOYSA-N 0 0 142.158 0.272 10 0 ACAERN C[C@@H](C(=O)N1CCCC1)C(N)=S 44828418 572486849 /nfs/dbraw/zinc/48/68/49/572486849.db2.gz QPXYEFFYWGEIID-ZCFIWIBFSA-N 0 0 186.280 0.531 10 0 ACAERN CCOC[C@H](O)C[C@H]1CCCO1 84063247 572486877 /nfs/dbraw/zinc/48/68/77/572486877.db2.gz WJMAIBJSQHPUMS-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@H](OC(C)=O)[C@@H](C)O 141490317 572486883 /nfs/dbraw/zinc/48/68/83/572486883.db2.gz CKVFBDNRLOEPCN-VDTYLAMSSA-N 0 0 146.186 0.709 10 0 ACAERN CCOC[C@@H](O)C1CCOCC1 84063443 572486900 /nfs/dbraw/zinc/48/69/00/572486900.db2.gz IBALCGMEEJURTA-SECBINFHSA-N 0 0 174.240 0.810 10 0 ACAERN CCC[C@@]1(C[NH3+])[C@@H](C(=O)[O-])O[C@@H]1C 238262054 572486926 /nfs/dbraw/zinc/48/69/26/572486926.db2.gz XCSVSEYMAWWBFX-BHNWBGBOSA-N 0 0 187.239 0.604 10 0 ACAERN N[C@@H](c1cnco1)[C@H](O)c1cn[nH]c1 74246995 572487750 /nfs/dbraw/zinc/48/77/50/572487750.db2.gz JAJDGOUOIMVPEO-JGVFFNPUSA-N 0 0 194.194 0.131 10 0 ACAERN CCOC[C@@H](O)C[C@@H]1CCCO1 84063245 572486972 /nfs/dbraw/zinc/48/69/72/572486972.db2.gz WJMAIBJSQHPUMS-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN O=C([O-])[C@H](C1CC1)[N@@H+](CCO)C1CC1 84094321 572486991 /nfs/dbraw/zinc/48/69/91/572486991.db2.gz FBANEMJDHMJEAU-VIFPVBQESA-N 0 0 199.250 0.306 10 0 ACAERN CCOc1ncc(C(=O)OC)cn1 238264316 572487017 /nfs/dbraw/zinc/48/70/17/572487017.db2.gz SQAFYHYXUPXRJO-UHFFFAOYSA-N 0 0 182.179 0.662 10 0 ACAERN CC[C@@H](C(=O)N(C)C)C(N)=S 44832882 572487021 /nfs/dbraw/zinc/48/70/21/572487021.db2.gz QOTZDQNPEZXAMT-RXMQYKEDSA-N 0 0 174.269 0.387 10 0 ACAERN Cc1cc([C@H]2NC(=O)[C@H]2N)ccc1F 74246954 572487061 /nfs/dbraw/zinc/48/70/61/572487061.db2.gz DMYFSOWGENVYRG-DTWKUNHWSA-N 0 0 194.209 0.632 10 0 ACAERN CNC(=O)[C@H](C(N)=S)C(C)C 44828758 572487074 /nfs/dbraw/zinc/48/70/74/572487074.db2.gz OYFWEBGCLNMZJI-YFKPBYRVSA-N 0 0 174.269 0.291 10 0 ACAERN CCOC[C@@H](O)c1nccn1CC 84063291 572487081 /nfs/dbraw/zinc/48/70/81/572487081.db2.gz UHKBUWUXHUPGGX-MRVPVSSYSA-N 0 0 184.239 0.973 10 0 ACAERN CCOC[C@H](O)c1nccn1C 84063047 572487096 /nfs/dbraw/zinc/48/70/96/572487096.db2.gz XHKPSYFSYLTGSX-ZETCQYMHSA-N 0 0 170.212 0.490 10 0 ACAERN CC(=O)OC[C@H](C)C(C)=O 141483612 572487097 /nfs/dbraw/zinc/48/70/97/572487097.db2.gz YUXLUIFZKUCMQL-YFKPBYRVSA-N 0 0 144.170 0.775 10 0 ACAERN CC[C@@H](OC(C)=O)[C@@H](C)O 141490516 572487117 /nfs/dbraw/zinc/48/71/17/572487117.db2.gz CKVFBDNRLOEPCN-IYSWYEEDSA-N 0 0 146.186 0.709 10 0 ACAERN CCOC[C@@H](O)c1nccn1C 84063049 572487172 /nfs/dbraw/zinc/48/71/72/572487172.db2.gz XHKPSYFSYLTGSX-SSDOTTSWSA-N 0 0 170.212 0.490 10 0 ACAERN CC[C@H](C(=O)N(C)C)C(N)=S 44832880 572487187 /nfs/dbraw/zinc/48/71/87/572487187.db2.gz QOTZDQNPEZXAMT-YFKPBYRVSA-N 0 0 174.269 0.387 10 0 ACAERN CCO[C@@H]1CC[C@@](CO)(OCC)O1 238264490 572487269 /nfs/dbraw/zinc/48/72/69/572487269.db2.gz IYMNTTQAEKAMOE-DTWKUNHWSA-N 0 0 190.239 0.885 10 0 ACAERN Cc1nc(N)ncc1[C@H]1COCCN1 74246481 572487280 /nfs/dbraw/zinc/48/72/80/572487280.db2.gz LWNZUZYUUXYAOO-MRVPVSSYSA-N 0 0 194.238 0.028 10 0 ACAERN COC(=O)CSc1ccc(N)nn1 90514414 572487296 /nfs/dbraw/zinc/48/72/96/572487296.db2.gz LFDHGAMSMRRUGK-UHFFFAOYSA-N 0 0 199.235 0.324 10 0 ACAERN CCOC[C@@H](O)c1ccnn1CC 84063202 572487298 /nfs/dbraw/zinc/48/72/98/572487298.db2.gz CLHMLXMOFXXFKI-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN CCOC(=O)Cc1cncc(O)c1 238262030 572487300 /nfs/dbraw/zinc/48/73/00/572487300.db2.gz IHPKEKCSYBJTDI-UHFFFAOYSA-N 0 0 181.191 0.893 10 0 ACAERN CCOC(=O)N(CC)O[C@@H](C)CO 238264460 572487309 /nfs/dbraw/zinc/48/73/09/572487309.db2.gz BFRABBVEUKBQTJ-ZETCQYMHSA-N 0 0 191.227 0.777 10 0 ACAERN CCC[C@H](C(N)=O)C(N)=S 44832611 572487311 /nfs/dbraw/zinc/48/73/11/572487311.db2.gz VQSXHTDCRUEMJZ-SCSAIBSYSA-N 0 0 160.242 0.174 10 0 ACAERN CC[C@@H](CCO)CC(=O)OC 238264505 572487318 /nfs/dbraw/zinc/48/73/18/572487318.db2.gz YVGRSKHYVWOLCZ-ZETCQYMHSA-N 0 0 160.213 0.958 10 0 ACAERN CCOC[C@H](O)c1cnn(C)c1 84063119 572487325 /nfs/dbraw/zinc/48/73/25/572487325.db2.gz LOFZNCWZUYFKQT-QMMMGPOBSA-N 0 0 170.212 0.490 10 0 ACAERN CCOC(=O)[C@H]1C[N@H+](C)C=C1C(=O)[O-] 238265520 572487328 /nfs/dbraw/zinc/48/73/28/572487328.db2.gz SBPRORGPNLXIIA-ZETCQYMHSA-N 0 0 199.206 0.080 10 0 ACAERN CCOCC(=O)Cc1ncnn1CC 84062701 572487336 /nfs/dbraw/zinc/48/73/36/572487336.db2.gz LDGOQDGPRGVOKD-UHFFFAOYSA-N 0 0 197.238 0.446 10 0 ACAERN CCOC[C@H](O)Cc1ccnc(N)c1 84063351 572487384 /nfs/dbraw/zinc/48/73/84/572487384.db2.gz VCHAWPSPTWBKET-SECBINFHSA-N 0 0 196.250 0.604 10 0 ACAERN O=C1C[C@H](O)CC2(CCCC2)O1 141498029 572487394 /nfs/dbraw/zinc/48/73/94/572487394.db2.gz BCWXFQKIURDLQR-ZETCQYMHSA-N 0 0 170.208 0.997 10 0 ACAERN CCOC[C@@H](O)Cc1cnn(CC)c1 84063345 572487424 /nfs/dbraw/zinc/48/74/24/572487424.db2.gz KIZGMESGHRXYRA-JTQLQIEISA-N 0 0 198.266 0.843 10 0 ACAERN COCCCc1nnc(CN)s1 87439225 572487431 /nfs/dbraw/zinc/48/74/31/572487431.db2.gz WFKWARCLUXWCCK-UHFFFAOYSA-N 0 0 187.268 0.576 10 0 ACAERN CCOC[C@H](O)Cc1cnn(C)c1 84063003 572487434 /nfs/dbraw/zinc/48/74/34/572487434.db2.gz CWLVIHGNMJRKHA-SECBINFHSA-N 0 0 184.239 0.360 10 0 ACAERN CCOC[C@@H](O)c1ccnn1C 84063124 572487473 /nfs/dbraw/zinc/48/74/73/572487473.db2.gz UHUFNPPHNNPASX-MRVPVSSYSA-N 0 0 170.212 0.490 10 0 ACAERN CCC[C@@H](C(=O)NC)C(N)=S 44828756 572487498 /nfs/dbraw/zinc/48/74/98/572487498.db2.gz OEJBTEHVNKCKAD-RXMQYKEDSA-N 0 0 174.269 0.435 10 0 ACAERN CCC[C@H](O)[C@H](O)[C@@H](C)OC(C)=O 238264880 572487532 /nfs/dbraw/zinc/48/75/32/572487532.db2.gz GKSLDXPYRSKSPB-BWVDBABLSA-N 0 0 190.239 0.460 10 0 ACAERN N[C@H](c1cnco1)[C@@H](O)c1cn[nH]c1 74246992 572487608 /nfs/dbraw/zinc/48/76/08/572487608.db2.gz JAJDGOUOIMVPEO-SFYZADRCSA-N 0 0 194.194 0.131 10 0 ACAERN CCOC[C@@H](O)c1cnccn1 84063496 572487634 /nfs/dbraw/zinc/48/76/34/572487634.db2.gz PRVIUWSFNDHZNA-MRVPVSSYSA-N 0 0 168.196 0.547 10 0 ACAERN CCCCNC(=O)[C@@H](C)C(N)=S 44829770 572487658 /nfs/dbraw/zinc/48/76/58/572487658.db2.gz PKSFHAXJYCARBS-LURJTMIESA-N 0 0 188.296 0.825 10 0 ACAERN C[C@H](C(=O)Nc1cn[nH]c1)C(N)=S 44837318 572487692 /nfs/dbraw/zinc/48/76/92/572487692.db2.gz CFPXUCRGJWGXDJ-BYPYZUCNSA-N 0 0 198.251 0.270 10 0 ACAERN C[C@H](C(=O)NC(C)(C)C)C(N)=S 44828534 572487699 /nfs/dbraw/zinc/48/76/99/572487699.db2.gz MQJRMHLERUHEEW-YFKPBYRVSA-N 0 0 188.296 0.823 10 0 ACAERN COCc1nc(O)c[nH]1 234743851 572487705 /nfs/dbraw/zinc/48/77/05/572487705.db2.gz RWJACDUPQMHPSI-UHFFFAOYSA-N 0 0 128.131 0.262 10 0 ACAERN CC[NH2+][C@@H]1CCN(C)C[C@H]1C(=O)[O-] 250580835 572487742 /nfs/dbraw/zinc/48/77/42/572487742.db2.gz AOPXQKZKZPKOBH-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN CCC[C@@H]([C@H]([NH3+])CC)S(=O)(=O)[O-] 238264173 572487751 /nfs/dbraw/zinc/48/77/51/572487751.db2.gz VIJYJVMEOSPPKF-RQJHMYQMSA-N 0 0 195.284 0.780 10 0 ACAERN C[C@H](C(=O)NC1CC1)C(N)=S 44828682 572487755 /nfs/dbraw/zinc/48/77/55/572487755.db2.gz WRSUCMZCXQDYMD-BYPYZUCNSA-N 0 0 172.253 0.187 10 0 ACAERN [NH3+][C@@H](CCC(=O)[O-])CN1C[C@H]2C[C@H]2C1 250630967 572487762 /nfs/dbraw/zinc/48/77/62/572487762.db2.gz CVXZPLNBEIYXPR-YIZRAAEISA-N 0 0 198.266 0.130 10 0 ACAERN CCOC1=N[C@H](OCC)NC=C1 238267664 572489399 /nfs/dbraw/zinc/48/93/99/572489399.db2.gz LVTRSIRRNNHUTI-MRVPVSSYSA-N 0 0 170.212 0.858 10 0 ACAERN CCOC[C@@H](O)c1cnn(C)c1 84063122 572487785 /nfs/dbraw/zinc/48/77/85/572487785.db2.gz LOFZNCWZUYFKQT-MRVPVSSYSA-N 0 0 170.212 0.490 10 0 ACAERN CN1CC[C@H](C(=O)[O-])[C@@H]([NH2+]C2CC2)C1 250590277 572487809 /nfs/dbraw/zinc/48/78/09/572487809.db2.gz HIIMXRCKURTWLJ-IUCAKERBSA-N 0 0 198.266 0.143 10 0 ACAERN CC(C)(C)c1cnc(CC(N)=O)nn1 74246531 572487823 /nfs/dbraw/zinc/48/78/23/572487823.db2.gz FPQFQRLVDOIKAN-UHFFFAOYSA-N 0 0 194.238 0.197 10 0 ACAERN C[N@@H+]1CCC[C@H]([C@@H](O)C(=O)[O-])CC1 250590952 572487829 /nfs/dbraw/zinc/48/78/29/572487829.db2.gz HKFJVWDORNUOAK-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN CCC(=O)O[C@@H](C)[C@@H](C)O 141498307 572487845 /nfs/dbraw/zinc/48/78/45/572487845.db2.gz KCYAHBGNNRDATB-RITPCOANSA-N 0 0 146.186 0.709 10 0 ACAERN O=C1C[C@@H](O)CC2(CCCC2)O1 141497861 572487911 /nfs/dbraw/zinc/48/79/11/572487911.db2.gz BCWXFQKIURDLQR-SSDOTTSWSA-N 0 0 170.208 0.997 10 0 ACAERN CCOC(=O)[C@@H]1CC=C(C(N)=O)CC1 238262038 572487914 /nfs/dbraw/zinc/48/79/14/572487914.db2.gz FWOSFZKXGPXHMP-MRVPVSSYSA-N 0 0 197.234 0.761 10 0 ACAERN COc1cc(C)nc2ncnn12 141497612 572487927 /nfs/dbraw/zinc/48/79/27/572487927.db2.gz RDDFONIJRJHLCM-UHFFFAOYSA-N 0 0 164.168 0.441 10 0 ACAERN CC(C)[C@H](C(N)=O)C(N)=S 44832615 572487930 /nfs/dbraw/zinc/48/79/30/572487930.db2.gz SQXDZMJQFCAWFI-SCSAIBSYSA-N 0 0 160.242 0.030 10 0 ACAERN CCC[C@@H](C)c1nnc([C@@H](N)CO)o1 238261860 572488018 /nfs/dbraw/zinc/48/80/18/572488018.db2.gz ATDNDMSTENZWRX-RQJHMYQMSA-N 0 0 199.254 0.965 10 0 ACAERN CCO[C@@H]1C[C@@H](O)[C@@H](OCC)O1 238265560 572488032 /nfs/dbraw/zinc/48/80/32/572488032.db2.gz KAEILIHAEBPFSU-CSMHCCOUSA-N 0 0 176.212 0.493 10 0 ACAERN CC[C@@H](OC(C)=O)[C@H](C)O 141490899 572488036 /nfs/dbraw/zinc/48/80/36/572488036.db2.gz CKVFBDNRLOEPCN-CAHLUQPWSA-N 0 0 146.186 0.709 10 0 ACAERN C[N@@H+]1CC[C@H](C[C@H](CO)C(=O)[O-])C1 250594540 572488048 /nfs/dbraw/zinc/48/80/48/572488048.db2.gz IHPBKEKROLUSIN-HTQZYQBOSA-N 0 0 187.239 0.021 10 0 ACAERN CCOC[C@@H](O)Cc1ccnc(N)c1 84063354 572488049 /nfs/dbraw/zinc/48/80/49/572488049.db2.gz VCHAWPSPTWBKET-VIFPVBQESA-N 0 0 196.250 0.604 10 0 ACAERN OCCSc1ccc2nncn2n1 141492647 572488057 /nfs/dbraw/zinc/48/80/57/572488057.db2.gz XCFJDVWOGAWTMW-UHFFFAOYSA-N 0 0 196.235 0.209 10 0 ACAERN CC[C@H](C)[C@H](CO)OC(C)=O 238265284 572488062 /nfs/dbraw/zinc/48/80/62/572488062.db2.gz XUNDSUKPHGHBEM-XPUUQOCRSA-N 0 0 160.213 0.957 10 0 ACAERN CC[C@H](OC(C)=O)[C@H](C)O 141490707 572488068 /nfs/dbraw/zinc/48/80/68/572488068.db2.gz CKVFBDNRLOEPCN-FSPLSTOPSA-N 0 0 146.186 0.709 10 0 ACAERN C=COCCCNC(=O)c1nnc[nH]1 87442897 572488072 /nfs/dbraw/zinc/48/80/72/572488072.db2.gz AWCWGRMKPDTYEW-UHFFFAOYSA-N 0 0 196.210 0.085 10 0 ACAERN CCOC(=O)[C@H]1CNC(=O)[C@H]1CC 238265716 572489444 /nfs/dbraw/zinc/48/94/44/572489444.db2.gz YCTSUZLGHDQQED-BQBZGAKWSA-N 0 0 185.223 0.322 10 0 ACAERN CCNC(=O)[C@H](C)C(N)=S 44828783 572488089 /nfs/dbraw/zinc/48/80/89/572488089.db2.gz JWNXKOANAYFYFD-SCSAIBSYSA-N 0 0 160.242 0.045 10 0 ACAERN NN1CCCC[C@@H]1c1cnc(=O)[nH]c1 74246522 572488094 /nfs/dbraw/zinc/48/80/94/572488094.db2.gz IJKGZGGJYSPQSZ-MRVPVSSYSA-N 0 0 194.238 0.171 10 0 ACAERN Cn1[n-]c(C(C)(C)C)c(C[NH3+])c1=O 250588185 572488102 /nfs/dbraw/zinc/48/81/02/572488102.db2.gz IJRVRXCCWYTHSV-UHFFFAOYSA-N 0 0 183.255 0.882 10 0 ACAERN CCC[C@H](O)[C@H](O)COC(C)=O 238264869 572488116 /nfs/dbraw/zinc/48/81/16/572488116.db2.gz OPDYIOHIRPMXRT-JGVFFNPUSA-N 0 0 176.212 0.071 10 0 ACAERN CCOC(=O)CCCCNC(C)=O 238261913 572488167 /nfs/dbraw/zinc/48/81/67/572488167.db2.gz HEWIJQUEJVQBFH-UHFFFAOYSA-N 0 0 187.239 0.856 10 0 ACAERN CC(C)NC(=O)[C@@H](C)C(N)=S 44828584 572488177 /nfs/dbraw/zinc/48/81/77/572488177.db2.gz GQUHEMCLONDXKB-YFKPBYRVSA-N 0 0 174.269 0.433 10 0 ACAERN CCOCc1nc(N)c(CC)c(=O)[nH]1 84062557 572488180 /nfs/dbraw/zinc/48/81/80/572488180.db2.gz RRLYEGBWCCVYKG-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN CCO[C@@H]1CC[C@](CO)(OCC)O1 238264706 572488198 /nfs/dbraw/zinc/48/81/98/572488198.db2.gz IYMNTTQAEKAMOE-IUCAKERBSA-N 0 0 190.239 0.885 10 0 ACAERN CCOC(=O)N1CCC=C(C(N)=O)C1 238266480 572489448 /nfs/dbraw/zinc/48/94/48/572489448.db2.gz PCUCXEUTPKMOIS-UHFFFAOYSA-N 0 0 198.222 0.260 10 0 ACAERN CC[C@@H](CCNC(C)=O)OC 238264302 572488232 /nfs/dbraw/zinc/48/82/32/572488232.db2.gz XHWDZQAZLPEWCK-QMMMGPOBSA-N 0 0 159.229 0.938 10 0 ACAERN CCOC[C@H](O)c1cnn(CC)c1 84063285 572488233 /nfs/dbraw/zinc/48/82/33/572488233.db2.gz UHMFAOBKEMXMKZ-VIFPVBQESA-N 0 0 184.239 0.973 10 0 ACAERN CCOCC(=O)c1nccn1C 84062689 572488240 /nfs/dbraw/zinc/48/82/40/572488240.db2.gz UMSOIIHLGNOQPV-UHFFFAOYSA-N 0 0 168.196 0.639 10 0 ACAERN CCOCC(=O)Cc1cccnc1N 84062801 572488262 /nfs/dbraw/zinc/48/82/62/572488262.db2.gz PTJBYIKBEBHXNC-UHFFFAOYSA-N 0 0 194.234 0.812 10 0 ACAERN O=C([O-])[C@@H](C1CC1)[N@@H+](CCO)C1CC1 84094324 572488273 /nfs/dbraw/zinc/48/82/73/572488273.db2.gz FBANEMJDHMJEAU-SECBINFHSA-N 0 0 199.250 0.306 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2COCC[C@H]21 250592541 572488337 /nfs/dbraw/zinc/48/83/37/572488337.db2.gz HUWZFYJPGFJUBH-BIIVOSGPSA-N 0 0 185.223 0.038 10 0 ACAERN C[C@@H](C(=O)NC(C)(C)C)C(N)=S 44828535 572488350 /nfs/dbraw/zinc/48/83/50/572488350.db2.gz MQJRMHLERUHEEW-RXMQYKEDSA-N 0 0 188.296 0.823 10 0 ACAERN CCN(C)C(=O)[C@H](C)C(N)=S 44834897 572488368 /nfs/dbraw/zinc/48/83/68/572488368.db2.gz HNRSFVFRBCXJOA-RXMQYKEDSA-N 0 0 174.269 0.387 10 0 ACAERN CCNC(=O)[C@@H](C)C(N)=S 44828782 572488442 /nfs/dbraw/zinc/48/84/42/572488442.db2.gz JWNXKOANAYFYFD-BYPYZUCNSA-N 0 0 160.242 0.045 10 0 ACAERN CCOCC(=O)c1ccnn1C 84062977 572488446 /nfs/dbraw/zinc/48/84/46/572488446.db2.gz VZODYYHCCOQKKO-UHFFFAOYSA-N 0 0 168.196 0.639 10 0 ACAERN Cn1ncnc1-c1ncc(C=O)s1 74246880 572488448 /nfs/dbraw/zinc/48/84/48/572488448.db2.gz MSQYUINGUXNXSP-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H]2COCC[C@H]21 250592544 572488462 /nfs/dbraw/zinc/48/84/62/572488462.db2.gz HUWZFYJPGFJUBH-XLPZGREQSA-N 0 0 185.223 0.038 10 0 ACAERN CCC[C@H](O)[C@H](C)C(=O)N(C)C 238264299 572488465 /nfs/dbraw/zinc/48/84/65/572488465.db2.gz DAQTXWHSBNJVQX-YUMQZZPRSA-N 0 0 173.256 0.872 10 0 ACAERN CCC[C@]1(C[NH3+])[C@H](C)O[C@@H]1C(=O)[O-] 238262068 572488478 /nfs/dbraw/zinc/48/84/78/572488478.db2.gz XCSVSEYMAWWBFX-OOZYFLPDSA-N 0 0 187.239 0.604 10 0 ACAERN O[C@@H]1C=CC=C[C@@H](O)CC1 307771637 572488485 /nfs/dbraw/zinc/48/84/85/572488485.db2.gz CMWNVKJIBYPEQU-HTQZYQBOSA-N 0 0 140.182 0.614 10 0 ACAERN CCC(=O)O[C@@H](C)[C@H](C)O 141498662 572488487 /nfs/dbraw/zinc/48/84/87/572488487.db2.gz KCYAHBGNNRDATB-WDSKDSINSA-N 0 0 146.186 0.709 10 0 ACAERN CCC[C@H](O)c1nnnn1CCC 238267032 572489470 /nfs/dbraw/zinc/48/94/70/572489470.db2.gz ZNQZHNCKKKBJEF-ZETCQYMHSA-N 0 0 184.243 0.917 10 0 ACAERN Cc1cc([C@@H]2NC(=O)[C@H]2N)ccc1F 74246955 572488504 /nfs/dbraw/zinc/48/85/04/572488504.db2.gz DMYFSOWGENVYRG-IUCAKERBSA-N 0 0 194.209 0.632 10 0 ACAERN CCC[C@@H]1C=C([C@@H](O)CO)OC1=O 238264778 572488515 /nfs/dbraw/zinc/48/85/15/572488515.db2.gz NXTUFKQHHLMUKN-RQJHMYQMSA-N 0 0 186.207 0.197 10 0 ACAERN CC(=O)OC[C@@H](C)C(C)=O 141483790 572488607 /nfs/dbraw/zinc/48/86/07/572488607.db2.gz YUXLUIFZKUCMQL-RXMQYKEDSA-N 0 0 144.170 0.775 10 0 ACAERN CCOc1cc(COC)nc(N)n1 238265489 572488624 /nfs/dbraw/zinc/48/86/24/572488624.db2.gz NEXLULUCEQAUAT-UHFFFAOYSA-N 0 0 183.211 0.604 10 0 ACAERN N[C@@H](c1cocn1)[C@H](O)c1cc[nH]n1 74246999 572488627 /nfs/dbraw/zinc/48/86/27/572488627.db2.gz XCHYURHNGVVBSL-JGVFFNPUSA-N 0 0 194.194 0.131 10 0 ACAERN CCOC(=O)[C@H]1CC[C@H](CO)O1 238265022 572488642 /nfs/dbraw/zinc/48/86/42/572488642.db2.gz FBEUETTZRBIHNX-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN Cc1cc([C@H]2CCCN2O)nc(N)n1 74246526 572488647 /nfs/dbraw/zinc/48/86/47/572488647.db2.gz ZZNYNMVLMQMLPD-MRVPVSSYSA-N 0 0 194.238 0.893 10 0 ACAERN N[C@H](c1cnco1)[C@H](O)c1cn[nH]c1 74246993 572488650 /nfs/dbraw/zinc/48/86/50/572488650.db2.gz JAJDGOUOIMVPEO-HTQZYQBOSA-N 0 0 194.194 0.131 10 0 ACAERN CCN1C[C@H](CC(=O)[O-])[NH2+][C@H](C)C1 250354573 572488670 /nfs/dbraw/zinc/48/86/70/572488670.db2.gz RXSMNHGYGIOPRY-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN CCOC(=O)[C@H]1CCC(C(N)=O)=CO1 238262046 572488703 /nfs/dbraw/zinc/48/87/03/572488703.db2.gz WGJYUZPQSUEGGB-SSDOTTSWSA-N 0 0 199.206 0.098 10 0 ACAERN CC(C)c1ccnc([C@@H](N)C(N)=O)n1 74246467 572488704 /nfs/dbraw/zinc/48/87/04/572488704.db2.gz JLCANBDIKHVLEW-ZETCQYMHSA-N 0 0 194.238 0.085 10 0 ACAERN N[C@@H](c1cocn1)[C@@H](O)c1cc[nH]n1 74246998 572488728 /nfs/dbraw/zinc/48/87/28/572488728.db2.gz XCHYURHNGVVBSL-YUMQZZPRSA-N 0 0 194.194 0.131 10 0 ACAERN C=Cc1c(N(CC)CC)c(=O)c1=O 238261969 572488745 /nfs/dbraw/zinc/48/87/45/572488745.db2.gz WUISHSJQPVCUMF-UHFFFAOYSA-N 0 0 179.219 0.772 10 0 ACAERN Cc1cc([C@H]2NC(=O)[C@@H]2N)ccc1F 74246956 572488746 /nfs/dbraw/zinc/48/87/46/572488746.db2.gz DMYFSOWGENVYRG-RKDXNWHRSA-N 0 0 194.209 0.632 10 0 ACAERN COC(=O)[C@]1(O)CCCC[C@H]1OC 234743704 572488846 /nfs/dbraw/zinc/48/88/46/572488846.db2.gz FBXRZLFXTBHUTB-APPZFPTMSA-N 0 0 188.223 0.480 10 0 ACAERN CCOCc1nc(CC)cc(NN)n1 84065125 572488876 /nfs/dbraw/zinc/48/88/76/572488876.db2.gz NCEKVCLWLVIKJK-UHFFFAOYSA-N 0 0 196.254 0.861 10 0 ACAERN CON[C@@H](C)c1ccnn1C 234746030 572488916 /nfs/dbraw/zinc/48/89/16/572488916.db2.gz SAGLOBUNTBXBAK-LURJTMIESA-N 0 0 155.201 0.632 10 0 ACAERN CCOCC(=O)[C@H](CC)C(=O)OC 84065034 572488921 /nfs/dbraw/zinc/48/89/21/572488921.db2.gz UHOFEDXHFISPGR-ZETCQYMHSA-N 0 0 188.223 0.791 10 0 ACAERN COCc1nc(O)c(C)[nH]1 234743787 572488927 /nfs/dbraw/zinc/48/89/27/572488927.db2.gz BYDAZLOMESCBNC-UHFFFAOYSA-N 0 0 142.158 0.570 10 0 ACAERN CCOCc1nc(N)nc(C2CC2)n1 84065470 572489028 /nfs/dbraw/zinc/48/90/28/572489028.db2.gz DKNVBERLYSLIME-UHFFFAOYSA-N 0 0 194.238 0.868 10 0 ACAERN CCc1nc(CC)n(C[C@@H](C)O)n1 84065904 572489079 /nfs/dbraw/zinc/48/90/79/572489079.db2.gz GXJRJJRYYYRQQA-SSDOTTSWSA-N 0 0 183.255 0.784 10 0 ACAERN CCOC(=O)c1ccnc(C=O)n1 238269390 572489113 /nfs/dbraw/zinc/48/91/13/572489113.db2.gz BTCDTOXBKJKTTL-UHFFFAOYSA-N 0 0 180.163 0.466 10 0 ACAERN CCCc1[nH]c(=O)[nH]c1C(=O)OCC 238267080 572489145 /nfs/dbraw/zinc/48/91/45/572489145.db2.gz PIRGPSDGTREKGG-UHFFFAOYSA-N 0 0 198.222 0.832 10 0 ACAERN CCOCc1nc(N)nc(CC)n1 84065467 572489251 /nfs/dbraw/zinc/48/92/51/572489251.db2.gz VGARIRPERSTQTJ-UHFFFAOYSA-N 0 0 182.227 0.553 10 0 ACAERN C[N@@H+]1CC[C@@H]2C[C@@H](C(=O)[O-])C[C@H]21 250596062 572489278 /nfs/dbraw/zinc/48/92/78/572489278.db2.gz ISZRLWNENKNRHQ-BWZBUEFSSA-N 0 0 169.224 0.801 10 0 ACAERN C[N@@H+]1CC[C@H](O)[C@H](CC(=O)[O-])CC1 250596892 572489507 /nfs/dbraw/zinc/48/95/07/572489507.db2.gz IXEUDGRJINBAKU-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN Cn1[n-]c(C(C)(C)C)c(CC[NH3+])c1=O 250599535 572489307 /nfs/dbraw/zinc/48/93/07/572489307.db2.gz WZYAWVQWTZCNDS-UHFFFAOYSA-N 0 0 197.282 0.924 10 0 ACAERN C[C@H](N)c1nc(Cc2ncco2)no1 74247060 572489322 /nfs/dbraw/zinc/48/93/22/572489322.db2.gz ZJRUWANISNSYSW-YFKPBYRVSA-N 0 0 194.194 0.668 10 0 ACAERN C[C@@H]1C[C@@H]1[C@](C)(O)Cc1nncn1C 689733814 572489332 /nfs/dbraw/zinc/48/93/32/572489332.db2.gz RGDJMPPBRGGCMS-KHQFGBGNSA-N 0 0 195.266 0.765 10 0 ACAERN CCOC[C@@H](O)Cc1cccnc1N 84063569 572489568 /nfs/dbraw/zinc/48/95/68/572489568.db2.gz ZNDYNSFYKJNLRP-VIFPVBQESA-N 0 0 196.250 0.604 10 0 ACAERN CCOCc1nc(N)cc(COC)n1 84065104 572489359 /nfs/dbraw/zinc/48/93/59/572489359.db2.gz PRPMDWKRBAPAGV-UHFFFAOYSA-N 0 0 197.238 0.742 10 0 ACAERN C[C@H](N)c1nnc([C@H]2CCCOC2)o1 62243809 572489374 /nfs/dbraw/zinc/48/93/74/572489374.db2.gz MQTWZRUBQAVWIX-BQBZGAKWSA-N 0 0 197.238 0.983 10 0 ACAERN CCNCc1nc(OC)cc(OC)n1 238267547 572489429 /nfs/dbraw/zinc/48/94/29/572489429.db2.gz RUGBDCAOMTXLND-UHFFFAOYSA-N 0 0 197.238 0.603 10 0 ACAERN CCOC[C@H](O)Cc1cccnc1N 84063567 572489514 /nfs/dbraw/zinc/48/95/14/572489514.db2.gz ZNDYNSFYKJNLRP-SECBINFHSA-N 0 0 196.250 0.604 10 0 ACAERN CCOCC(=O)[C@@H](C)C(=O)OC 84065037 572489522 /nfs/dbraw/zinc/48/95/22/572489522.db2.gz VZCLNXYTKUAQJF-ZCFIWIBFSA-N 0 0 174.196 0.401 10 0 ACAERN C[N@@H+]1CC[C@@]2(COCC[C@H]2C(=O)[O-])C1 250607577 572489529 /nfs/dbraw/zinc/48/95/29/572489529.db2.gz LRTYQPNTXAELGC-WPRPVWTQSA-N 0 0 199.250 0.429 10 0 ACAERN Cc1nc([C@@H](N)Cc2c[nH]cn2)no1 74248470 572489552 /nfs/dbraw/zinc/48/95/52/572489552.db2.gz KRTZDINRFITEJQ-ZETCQYMHSA-N 0 0 193.210 0.344 10 0 ACAERN CC[C@@H](C)[C@@H](CO)OC(C)=O 238266973 572489590 /nfs/dbraw/zinc/48/95/90/572489590.db2.gz XUNDSUKPHGHBEM-HTRCEHHLSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@H](N)c1nc(-c2ccnn2C)no1 74248499 572489595 /nfs/dbraw/zinc/48/95/95/572489595.db2.gz FCSOSPGTGPOTBD-YFKPBYRVSA-N 0 0 193.210 0.490 10 0 ACAERN CC(C)(N)c1nc(-c2cnco2)no1 74247058 572489609 /nfs/dbraw/zinc/48/96/09/572489609.db2.gz WPABGKPSBGMHIZ-UHFFFAOYSA-N 0 0 194.194 0.918 10 0 ACAERN CC[NH2+][C@@H]1[C@H](C)SC[C@H]1C(=O)[O-] 250607813 572489611 /nfs/dbraw/zinc/48/96/11/572489611.db2.gz GSBYITPUOSGCEE-RRKCRQDMSA-N 0 0 189.280 0.801 10 0 ACAERN CCOCc1nc(C)cc(CO)n1 84065196 572489620 /nfs/dbraw/zinc/48/96/20/572489620.db2.gz QIJZIQMTNAVEJE-UHFFFAOYSA-N 0 0 182.223 0.814 10 0 ACAERN CCC[C@H](OC)C(=O)NC(=O)OC 238267535 572489629 /nfs/dbraw/zinc/48/96/29/572489629.db2.gz IOVQCBJRJBXNEX-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN Cc1nc(-c2noc(CN)n2)c(C)o1 74247107 572489657 /nfs/dbraw/zinc/48/96/57/572489657.db2.gz WKRFFTZGTPREDS-UHFFFAOYSA-N 0 0 194.194 0.800 10 0 ACAERN CC[C@H](N)c1nnc([C@@H](C)NC)o1 238266167 572489662 /nfs/dbraw/zinc/48/96/62/572489662.db2.gz DGEUNGYOPYOTCC-RITPCOANSA-N 0 0 184.243 0.760 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@](C)(O)Cc1nncn1C 689733842 572489681 /nfs/dbraw/zinc/48/96/81/572489681.db2.gz RGDJMPPBRGGCMS-WEDXCCLWSA-N 0 0 195.266 0.765 10 0 ACAERN C[C@@H]1C[C@H]1CN(C)C(=O)c1nc[nH]n1 87444438 572489758 /nfs/dbraw/zinc/48/97/58/572489758.db2.gz ZFQCTWKSKHVQKF-RQJHMYQMSA-N 0 0 194.238 0.533 10 0 ACAERN C[C@H](CC1CC1)NC(=O)c1nnc[nH]1 87444487 572489794 /nfs/dbraw/zinc/48/97/94/572489794.db2.gz NZHKXJFIHPTRMF-ZCFIWIBFSA-N 0 0 194.238 0.723 10 0 ACAERN CCOC(=O)[C@H]1C[C@H]1NC(C)=O 238269242 572489810 /nfs/dbraw/zinc/48/98/10/572489810.db2.gz DPKHXSCHZHMOQL-NKWVEPMBSA-N 0 0 171.196 0.074 10 0 ACAERN CCOCC(=O)[C@@H](CC)C(=O)OC 84065035 572489905 /nfs/dbraw/zinc/48/99/05/572489905.db2.gz UHOFEDXHFISPGR-SSDOTTSWSA-N 0 0 188.223 0.791 10 0 ACAERN CCOCC(=O)[C@H](C)C(=O)OC 84065038 572489929 /nfs/dbraw/zinc/48/99/29/572489929.db2.gz VZCLNXYTKUAQJF-LURJTMIESA-N 0 0 174.196 0.401 10 0 ACAERN CCCOc1cn(C)c(CO)cc1=O 238265992 572489954 /nfs/dbraw/zinc/48/99/54/572489954.db2.gz CXQRMDPKQSVYIZ-UHFFFAOYSA-N 0 0 197.234 0.666 10 0 ACAERN N[C@H](c1ccno1)[C@@H](O)c1cc[nH]n1 74247008 572490097 /nfs/dbraw/zinc/49/00/97/572490097.db2.gz PKHNRKDFPQGCOC-SFYZADRCSA-N 0 0 194.194 0.131 10 0 ACAERN CCCc1nc(N)nc(COCC)n1 84065468 572490121 /nfs/dbraw/zinc/49/01/21/572490121.db2.gz DAIYWTQNYMXDSH-UHFFFAOYSA-N 0 0 196.254 0.943 10 0 ACAERN C[N@@H+]1CC[C@]2(COCC[C@H]2C(=O)[O-])C1 250607576 572490181 /nfs/dbraw/zinc/49/01/81/572490181.db2.gz LRTYQPNTXAELGC-WCBMZHEXSA-N 0 0 199.250 0.429 10 0 ACAERN Cc1cn(C)c(-c2noc(CN)n2)n1 74248506 572490349 /nfs/dbraw/zinc/49/03/49/572490349.db2.gz IEDCQEZGYQMWSD-UHFFFAOYSA-N 0 0 193.210 0.237 10 0 ACAERN CCOCCCOC(=O)NC(N)=O 238267172 572490362 /nfs/dbraw/zinc/49/03/62/572490362.db2.gz KNTZGXUJXFPKFM-UHFFFAOYSA-N 0 0 190.199 0.218 10 0 ACAERN CO[C@@H](C1=N[C@@H](C)C(=O)N1)C(C)(C)C 234748893 572490374 /nfs/dbraw/zinc/49/03/74/572490374.db2.gz UOYDUSLFERTLHY-BQBZGAKWSA-N 0 0 198.266 0.964 10 0 ACAERN CCc1nc(CC)n(CC(=O)OC)n1 84065588 572490395 /nfs/dbraw/zinc/49/03/95/572490395.db2.gz YCJSETIUDKNTEI-UHFFFAOYSA-N 0 0 197.238 0.576 10 0 ACAERN Cc1n[nH]cc1-c1noc([C@H](C)N)n1 74248454 572490410 /nfs/dbraw/zinc/49/04/10/572490410.db2.gz LULLXGHZVYFSRZ-BYPYZUCNSA-N 0 0 193.210 0.788 10 0 ACAERN C[N@@H+]1CC[C@@H]2C[C@H](C(=O)[O-])C[C@@H]21 250596063 572490443 /nfs/dbraw/zinc/49/04/43/572490443.db2.gz ISZRLWNENKNRHQ-CSMHCCOUSA-N 0 0 169.224 0.801 10 0 ACAERN CCOc1ncccc1[C@H](O)CCO 238266334 572490468 /nfs/dbraw/zinc/49/04/68/572490468.db2.gz NRRBFFCIVHPUHW-SECBINFHSA-N 0 0 197.234 0.896 10 0 ACAERN CCOCc1noc(C[C@H](C)O)n1 84065288 572490485 /nfs/dbraw/zinc/49/04/85/572490485.db2.gz BFPPOUXGSWDUMG-LURJTMIESA-N 0 0 186.211 0.529 10 0 ACAERN CC[C@H](N)c1nc(-c2c[nH]cn2)no1 74248492 572490556 /nfs/dbraw/zinc/49/05/56/572490556.db2.gz WMYBTONINCBLON-YFKPBYRVSA-N 0 0 193.210 0.870 10 0 ACAERN Cc1nc(-c2nonc2N)c(C)n1C 74248519 572490566 /nfs/dbraw/zinc/49/05/66/572490566.db2.gz BSAHGCBIQXYNIP-UHFFFAOYSA-N 0 0 193.210 0.669 10 0 ACAERN CCOCc1nccc(CO)n1 84065194 572490602 /nfs/dbraw/zinc/49/06/02/572490602.db2.gz LDTDVJWMJCKTKP-UHFFFAOYSA-N 0 0 168.196 0.505 10 0 ACAERN C/C=C/[C@H]1C[C@@H]1NC(N)=O 209082508 572490642 /nfs/dbraw/zinc/49/06/42/572490642.db2.gz MSNVJUILBVNVRE-KXQHVCLCSA-N 0 0 140.186 0.619 10 0 ACAERN C[C@@H](N)c1nc(-c2cn(C)cn2)no1 74248498 572490708 /nfs/dbraw/zinc/49/07/08/572490708.db2.gz GTILYPZBKILESI-RXMQYKEDSA-N 0 0 193.210 0.490 10 0 ACAERN C[C@@H]1C[C@H]1[C@@](C)(O)Cc1nncn1C 689733818 572490787 /nfs/dbraw/zinc/49/07/87/572490787.db2.gz RGDJMPPBRGGCMS-MRTMQBJTSA-N 0 0 195.266 0.765 10 0 ACAERN C[C@@H](C1CCOCC1)N1CCNC1=O 235088661 572490810 /nfs/dbraw/zinc/49/08/10/572490810.db2.gz POKPIRAIQHJBOU-QMMMGPOBSA-N 0 0 198.266 0.827 10 0 ACAERN C[N@@H+]1CC[C@@H](C(=O)[O-])[C@H]1C1CC1 250598400 572490901 /nfs/dbraw/zinc/49/09/01/572490901.db2.gz JJGMEJMQGOEZBE-HTQZYQBOSA-N 0 0 169.224 0.801 10 0 ACAERN CC(C)(N)c1nc(-c2c[nH]cn2)no1 74248505 572490827 /nfs/dbraw/zinc/49/08/27/572490827.db2.gz UUGFGKQYXCXPNY-UHFFFAOYSA-N 0 0 193.210 0.654 10 0 ACAERN C[C@@H](N)c1nc(-c2ccnn2C)no1 74248500 572490891 /nfs/dbraw/zinc/49/08/91/572490891.db2.gz FCSOSPGTGPOTBD-RXMQYKEDSA-N 0 0 193.210 0.490 10 0 ACAERN Cc1[nH]nc(-c2noc(CN)n2)c1C 74248457 572490963 /nfs/dbraw/zinc/49/09/63/572490963.db2.gz QDQWYFNODLEEAW-UHFFFAOYSA-N 0 0 193.210 0.535 10 0 ACAERN CCOc1nnc(OCC)c(N)c1N 238267151 572490997 /nfs/dbraw/zinc/49/09/97/572490997.db2.gz WUDBILKLSQNLMV-UHFFFAOYSA-N 0 0 198.226 0.438 10 0 ACAERN CCOCc1nc(C(=O)OC)c[nH]1 84065136 572491037 /nfs/dbraw/zinc/49/10/37/572491037.db2.gz YHRLDROJQPUJMT-UHFFFAOYSA-N 0 0 184.195 0.733 10 0 ACAERN CN[C@@H]1CN(C)c2c(C)coc2C1=O 74246597 572491083 /nfs/dbraw/zinc/49/10/83/572491083.db2.gz FCMXJTVGIPXFPL-SSDOTTSWSA-N 0 0 194.234 0.809 10 0 ACAERN C[N@@H+]1CCC[C@@]2(C1)C[C@]2(CO)C(=O)[O-] 250601842 572491088 /nfs/dbraw/zinc/49/10/88/572491088.db2.gz KHIQMRNKIWJZOV-UWVGGRQHSA-N 0 0 199.250 0.165 10 0 ACAERN CN1C=[NH+][C@@H]2CC[C@H](CC(=O)[O-])C[C@@H]21 250599133 572491199 /nfs/dbraw/zinc/49/11/99/572491199.db2.gz JNGKIAROPOZLDW-YIZRAAEISA-N 0 0 196.250 0.972 10 0 ACAERN COC(=O)[C@]1(O)CCC[C@@H](OC)C1 234758656 572491204 /nfs/dbraw/zinc/49/12/04/572491204.db2.gz DKMIDQSQSFFQOA-APPZFPTMSA-N 0 0 188.223 0.480 10 0 ACAERN CCc1oncc1-c1nc(CN)no1 74247083 572491217 /nfs/dbraw/zinc/49/12/17/572491217.db2.gz WKIQRHOWYKZGQX-UHFFFAOYSA-N 0 0 194.194 0.746 10 0 ACAERN Cc1nc(-n2nnc(N)c2C)oc1C 74248507 572491508 /nfs/dbraw/zinc/49/15/08/572491508.db2.gz MXYSSNSIKGOXOC-UHFFFAOYSA-N 0 0 193.210 0.763 10 0 ACAERN CCCOc1nc(N)cc(N(C)C)n1 238266765 572491382 /nfs/dbraw/zinc/49/13/82/572491382.db2.gz BUBFYQXQLXFIST-UHFFFAOYSA-N 0 0 196.254 0.914 10 0 ACAERN CN1C=[NH+][C@@H]2CC[C@H](CC(=O)[O-])C[C@H]21 250599132 572491429 /nfs/dbraw/zinc/49/14/29/572491429.db2.gz JNGKIAROPOZLDW-DJLDLDEBSA-N 0 0 196.250 0.972 10 0 ACAERN CCOc1ncccc1[C@@H](O)CCO 238266072 572491544 /nfs/dbraw/zinc/49/15/44/572491544.db2.gz NRRBFFCIVHPUHW-VIFPVBQESA-N 0 0 197.234 0.896 10 0 ACAERN CC[C@H](C)[C@H]([NH3+])[C@@H](O)[C@@H](C)C(=O)[O-] 238267672 572491585 /nfs/dbraw/zinc/49/15/85/572491585.db2.gz LHNXGCQZXYEOKE-YWIQKCBGSA-N 0 0 189.255 0.441 10 0 ACAERN Cc1c[nH]c(-c2noc([C@H](C)N)n2)n1 74248491 572491612 /nfs/dbraw/zinc/49/16/12/572491612.db2.gz CHDBRRGDILUWRX-YFKPBYRVSA-N 0 0 193.210 0.788 10 0 ACAERN N[C@H](c1ccno1)[C@H](O)c1cc[nH]n1 74247009 572491662 /nfs/dbraw/zinc/49/16/62/572491662.db2.gz PKHNRKDFPQGCOC-HTQZYQBOSA-N 0 0 194.194 0.131 10 0 ACAERN CCOC(=O)CC[C@H]1C[C@@H](C)C(=O)N1 238269311 572491695 /nfs/dbraw/zinc/49/16/95/572491695.db2.gz IWCGFYIQFHKPQZ-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CCc1nc(CC)n(CC(C)=O)n1 84065872 572491707 /nfs/dbraw/zinc/49/17/07/572491707.db2.gz RDYBUMDONMGSJC-UHFFFAOYSA-N 0 0 181.239 0.992 10 0 ACAERN N[C@@H](c1ccno1)[C@H](O)c1cc[nH]n1 74247011 572491761 /nfs/dbraw/zinc/49/17/61/572491761.db2.gz PKHNRKDFPQGCOC-JGVFFNPUSA-N 0 0 194.194 0.131 10 0 ACAERN CCOCc1noc(CC(C)=O)n1 84065261 572491766 /nfs/dbraw/zinc/49/17/66/572491766.db2.gz UMRGRYVTKZWZQU-UHFFFAOYSA-N 0 0 184.195 0.738 10 0 ACAERN Cc1nc(Cc2nc(CN)no2)co1 74247084 572491774 /nfs/dbraw/zinc/49/17/74/572491774.db2.gz IMEDUVWUJUXTOR-UHFFFAOYSA-N 0 0 194.194 0.416 10 0 ACAERN CCOCc1nccc(C=O)n1 84065157 572491858 /nfs/dbraw/zinc/49/18/58/572491858.db2.gz QTKDTNSAIYNZQW-UHFFFAOYSA-N 0 0 166.180 0.826 10 0 ACAERN Cc1cc(-c2noc(CN)n2)nn1C 74248461 572491867 /nfs/dbraw/zinc/49/18/67/572491867.db2.gz XKSIACXXKZVDMF-UHFFFAOYSA-N 0 0 193.210 0.237 10 0 ACAERN CCOCc1ncc(C=O)cn1 84065159 572491885 /nfs/dbraw/zinc/49/18/85/572491885.db2.gz WJIPJNUXIDAFPZ-UHFFFAOYSA-N 0 0 166.180 0.826 10 0 ACAERN Cc1c[nH]nc1-c1noc([C@H](C)N)n1 74248460 572492173 /nfs/dbraw/zinc/49/21/73/572492173.db2.gz OVHIYXJJEUNWQL-YFKPBYRVSA-N 0 0 193.210 0.788 10 0 ACAERN N[C@@H](c1ccno1)[C@@H](O)c1cc[nH]n1 74247010 572491892 /nfs/dbraw/zinc/49/18/92/572491892.db2.gz PKHNRKDFPQGCOC-YUMQZZPRSA-N 0 0 194.194 0.131 10 0 ACAERN CCc1nc(CC)n(CC(N)=S)n1 84065809 572491922 /nfs/dbraw/zinc/49/19/22/572491922.db2.gz HVZAIUCYPLHCLX-UHFFFAOYSA-N 0 0 198.295 0.689 10 0 ACAERN CCOc1ocnc1CCCO 238267600 572491943 /nfs/dbraw/zinc/49/19/43/572491943.db2.gz PRRQEXVOALVOCH-UHFFFAOYSA-N 0 0 171.196 0.998 10 0 ACAERN CCOCc1noc([C@H](C)O)n1 84065330 572492027 /nfs/dbraw/zinc/49/20/27/572492027.db2.gz WQNQKUYPPKXKFB-YFKPBYRVSA-N 0 0 172.184 0.659 10 0 ACAERN CCOC(=O)CC[C@@H](O)CCO 238267700 572492029 /nfs/dbraw/zinc/49/20/29/572492029.db2.gz UDPCTOSUCUZTDI-SSDOTTSWSA-N 0 0 176.212 0.073 10 0 ACAERN CCOC(=O)[C@H]1CNC(=O)[C@@H]1CC 238265693 572492106 /nfs/dbraw/zinc/49/21/06/572492106.db2.gz YCTSUZLGHDQQED-RQJHMYQMSA-N 0 0 185.223 0.322 10 0 ACAERN CN1C[C@H]2[C@H](C1)[NH2+]CCC[C@H]2C(=O)[O-] 250597935 572492160 /nfs/dbraw/zinc/49/21/60/572492160.db2.gz JFGJLFNUNCEYMP-HLTSFMKQSA-N 0 0 198.266 0.001 10 0 ACAERN Cc1c[nH]c(-c2noc([C@@H](C)N)n2)n1 74248490 572492195 /nfs/dbraw/zinc/49/21/95/572492195.db2.gz CHDBRRGDILUWRX-RXMQYKEDSA-N 0 0 193.210 0.788 10 0 ACAERN CCCCc1cnc(N)c(C(N)=O)n1 238266391 572492211 /nfs/dbraw/zinc/49/22/11/572492211.db2.gz KOPULHIMLHWSNK-UHFFFAOYSA-N 0 0 194.238 0.500 10 0 ACAERN CCNC1=C(CCO)CN(CC)C1=O 238267183 572492214 /nfs/dbraw/zinc/49/22/14/572492214.db2.gz UEGJXTKUJPRCNT-UHFFFAOYSA-N 0 0 198.266 0.095 10 0 ACAERN Cc1nc(-c2noc([C@H](C)N)n2)c[nH]1 74248504 572492304 /nfs/dbraw/zinc/49/23/04/572492304.db2.gz MPELLNFQFZDJEE-BYPYZUCNSA-N 0 0 193.210 0.788 10 0 ACAERN CCCCc1ncc(C(N)=O)[nH]1 238267058 572492309 /nfs/dbraw/zinc/49/23/09/572492309.db2.gz NSRDNFWJNMMNEN-UHFFFAOYSA-N 0 0 167.212 0.851 10 0 ACAERN CCOC(=O)NCc1c[nH]cn1 84081544 572492343 /nfs/dbraw/zinc/49/23/43/572492343.db2.gz RPAXRSFYZLUUCF-UHFFFAOYSA-N 0 0 169.184 0.656 10 0 ACAERN Cc1cn(C)nc1-c1noc(CN)n1 74248455 572492402 /nfs/dbraw/zinc/49/24/02/572492402.db2.gz RNQAVMBMBJSLJN-UHFFFAOYSA-N 0 0 193.210 0.237 10 0 ACAERN Cc1nnc(CC2=C[C@H](O)CC2)n1C 689734017 572492428 /nfs/dbraw/zinc/49/24/28/572492428.db2.gz SGAQRVXLQZNRRF-SECBINFHSA-N 0 0 193.250 0.747 10 0 ACAERN N[C@@H](c1cocn1)[C@@H](O)c1c[nH]cn1 74247002 572492466 /nfs/dbraw/zinc/49/24/66/572492466.db2.gz HMHYQNYQVDUTSR-YUMQZZPRSA-N 0 0 194.194 0.131 10 0 ACAERN COC(=O)NCOC(C)C 207570974 572492469 /nfs/dbraw/zinc/49/24/69/572492469.db2.gz WMKPRZHDFXGJRA-UHFFFAOYSA-N 0 0 147.174 0.725 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CC[C@@](C)(O)C1 235088726 572492480 /nfs/dbraw/zinc/49/24/80/572492480.db2.gz SLOADOUXEYGGLR-IONNQARKSA-N 0 0 187.239 0.306 10 0 ACAERN COC(=O)[C@H](SCCO)C1CC1 84090967 572492482 /nfs/dbraw/zinc/49/24/82/572492482.db2.gz ZJTTWUXENOEJDT-SSDOTTSWSA-N 0 0 190.264 0.664 10 0 ACAERN C[C@H](N)c1nnc([C@@H]2CCCOC2)o1 62243802 572492492 /nfs/dbraw/zinc/49/24/92/572492492.db2.gz MQTWZRUBQAVWIX-NKWVEPMBSA-N 0 0 197.238 0.983 10 0 ACAERN C/C=C/[C@@H]1C[C@@H]1NC(N)=O 209082441 572492520 /nfs/dbraw/zinc/49/25/20/572492520.db2.gz MSNVJUILBVNVRE-QQTLEDFYSA-N 0 0 140.186 0.619 10 0 ACAERN Cc1nc(-c2cn(N)c(=O)[nH]2)oc1C 74247093 572492549 /nfs/dbraw/zinc/49/25/49/572492549.db2.gz LFDVMGKMNJTRCN-UHFFFAOYSA-N 0 0 194.194 0.162 10 0 ACAERN N[C@@H](c1cocn1)[C@H](O)c1c[nH]cn1 74247003 572492561 /nfs/dbraw/zinc/49/25/61/572492561.db2.gz HMHYQNYQVDUTSR-JGVFFNPUSA-N 0 0 194.194 0.131 10 0 ACAERN CC[C@H](C)CNC(=O)c1nnc[nH]1 87444004 572492581 /nfs/dbraw/zinc/49/25/81/572492581.db2.gz HMOFZZRKXUEIMA-LURJTMIESA-N 0 0 182.227 0.581 10 0 ACAERN CC(=O)CCN1CCn2ccnc2C1 62254255 572492593 /nfs/dbraw/zinc/49/25/93/572492593.db2.gz OXLUZLBUIWXMRR-UHFFFAOYSA-N 0 0 193.250 0.678 10 0 ACAERN CCO[C@H]1C=C(CO)[C@H](OCC)O1 238268783 572493328 /nfs/dbraw/zinc/49/33/28/572493328.db2.gz PUVVYMHFRJUHEC-RKDXNWHRSA-N 0 0 188.223 0.661 10 0 ACAERN CCOC(=O)CCOC(=O)NC 238265741 572492648 /nfs/dbraw/zinc/49/26/48/572492648.db2.gz UJIMCPOUVXIVPD-UHFFFAOYSA-N 0 0 175.184 0.296 10 0 ACAERN CC[C@@H](O)CON1CCOCC1 238271377 572498071 /nfs/dbraw/zinc/49/80/71/572498071.db2.gz VQDTWXAUBQWGQR-MRVPVSSYSA-N 0 0 175.228 0.021 10 0 ACAERN CCOC(=O)CC[C@H]1C[C@H](C)C(=O)N1 238269344 572492669 /nfs/dbraw/zinc/49/26/69/572492669.db2.gz IWCGFYIQFHKPQZ-YUMQZZPRSA-N 0 0 199.250 0.854 10 0 ACAERN CO[C@@H](C1=NCC(=O)N1)C(C)(C)C 234748676 572492767 /nfs/dbraw/zinc/49/27/67/572492767.db2.gz UXAAUODBRJBGLE-ZETCQYMHSA-N 0 0 184.239 0.576 10 0 ACAERN Cc1nn(C)c(-c2nonc2N)c1C 74248520 572492824 /nfs/dbraw/zinc/49/28/24/572492824.db2.gz XHMFADBNZPOMMT-UHFFFAOYSA-N 0 0 193.210 0.669 10 0 ACAERN Cc1nc(-c2nc(CN)no2)oc1C 74247074 572492832 /nfs/dbraw/zinc/49/28/32/572492832.db2.gz WRRXGRABHAOVCI-UHFFFAOYSA-N 0 0 194.194 0.800 10 0 ACAERN CN1CC[C@@H]2C[C@@H](O)CC[C@H]2C1=O 250601409 572492851 /nfs/dbraw/zinc/49/28/51/572492851.db2.gz KDAJFXARVVBRAG-HRDYMLBCSA-N 0 0 183.251 0.626 10 0 ACAERN CN1C[C@@H]2[C@@H](C(=O)[O-])CCC[NH2+][C@H]2C1 250597938 572492890 /nfs/dbraw/zinc/49/28/90/572492890.db2.gz JFGJLFNUNCEYMP-YIZRAAEISA-N 0 0 198.266 0.001 10 0 ACAERN COC(=O)[C@@H](SCCO)C1CC1 84090968 572492919 /nfs/dbraw/zinc/49/29/19/572492919.db2.gz ZJTTWUXENOEJDT-ZETCQYMHSA-N 0 0 190.264 0.664 10 0 ACAERN CC[C@@H](N)c1nc(-c2c[nH]cn2)no1 74248493 572492940 /nfs/dbraw/zinc/49/29/40/572492940.db2.gz WMYBTONINCBLON-RXMQYKEDSA-N 0 0 193.210 0.870 10 0 ACAERN C[C@@H]1C[C@H]1[C@](C)(O)Cc1nncn1C 689733827 572492975 /nfs/dbraw/zinc/49/29/75/572492975.db2.gz RGDJMPPBRGGCMS-NQMVMOMDSA-N 0 0 195.266 0.765 10 0 ACAERN Cc1nc(-c2noc([C@@H](C)N)n2)c[nH]1 74248503 572493029 /nfs/dbraw/zinc/49/30/29/572493029.db2.gz MPELLNFQFZDJEE-SCSAIBSYSA-N 0 0 193.210 0.788 10 0 ACAERN CN1CC[C@@H]2C[C@H](O)CC[C@H]2C1=O 250601410 572493042 /nfs/dbraw/zinc/49/30/42/572493042.db2.gz KDAJFXARVVBRAG-IWSPIJDZSA-N 0 0 183.251 0.626 10 0 ACAERN CN1C[C@@H]2[NH2+]CCC[C@H](C(=O)[O-])[C@@H]2C1 250597933 572493047 /nfs/dbraw/zinc/49/30/47/572493047.db2.gz JFGJLFNUNCEYMP-CIUDSAMLSA-N 0 0 198.266 0.001 10 0 ACAERN Cc1cc(-c2noc([C@H](C)N)n2)[nH]n1 74248458 572493054 /nfs/dbraw/zinc/49/30/54/572493054.db2.gz MXBSYYKPKOIHFU-YFKPBYRVSA-N 0 0 193.210 0.788 10 0 ACAERN CCc1nc(CC)n(C[C@H](C)O)n1 84065905 572493059 /nfs/dbraw/zinc/49/30/59/572493059.db2.gz GXJRJJRYYYRQQA-ZETCQYMHSA-N 0 0 183.255 0.784 10 0 ACAERN CO[C@@H]1CCC[C@@H]1Nc1nnc(N)o1 234746577 572493069 /nfs/dbraw/zinc/49/30/69/572493069.db2.gz XGSAZEPMPFXPRL-NTSWFWBYSA-N 0 0 198.226 0.631 10 0 ACAERN Cc1cc(-n2[n-]c(C[NH3+])cc2=O)no1 74247126 572493077 /nfs/dbraw/zinc/49/30/77/572493077.db2.gz NZDRXCYBYFEYHO-UHFFFAOYSA-N 0 0 194.194 0.034 10 0 ACAERN C[C@@H]1C[C@@H]1CN(C)C(=O)c1nc[nH]n1 87444434 572493152 /nfs/dbraw/zinc/49/31/52/572493152.db2.gz ZFQCTWKSKHVQKF-RNFRBKRXSA-N 0 0 194.238 0.533 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)C(=O)c1nc[nH]n1 87444435 572493168 /nfs/dbraw/zinc/49/31/68/572493168.db2.gz ZFQCTWKSKHVQKF-NKWVEPMBSA-N 0 0 194.238 0.533 10 0 ACAERN CCOC(=O)c1cccnc1C(N)=O 238268195 572493255 /nfs/dbraw/zinc/49/32/55/572493255.db2.gz SNNTUKVIMLOSIF-UHFFFAOYSA-N 0 0 194.190 0.357 10 0 ACAERN c1ncc(CNCc2c[nH]cn2)cn1 84080880 572493263 /nfs/dbraw/zinc/49/32/63/572493263.db2.gz SNPXRHUSJUABNJ-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN CCOC(=O)[C@H]1C[C@H]1CCCO 238269118 572493282 /nfs/dbraw/zinc/49/32/82/572493282.db2.gz KSLNGIJBMHSLKO-SFYZADRCSA-N 0 0 172.224 0.958 10 0 ACAERN CCC[C@H](OC)[C@@H](O)C(OC)OC 238267766 572493288 /nfs/dbraw/zinc/49/32/88/572493288.db2.gz PBZQKQMPTXMCAQ-JGVFFNPUSA-N 0 0 192.255 0.781 10 0 ACAERN Cc1cc(Cc2noc(CN)n2)n[nH]1 74248462 572493308 /nfs/dbraw/zinc/49/33/08/572493308.db2.gz GEFODWKCFLASJG-UHFFFAOYSA-N 0 0 193.210 0.151 10 0 ACAERN Cc1nc[nH]c1CNCc1c[nH]cn1 84081000 572493314 /nfs/dbraw/zinc/49/33/14/572493314.db2.gz BVWJBOSXKQHCKW-UHFFFAOYSA-N 0 0 191.238 0.731 10 0 ACAERN CC[NH2+][C@@H]1[C@@H](C)SC[C@H]1C(=O)[O-] 250607812 572493685 /nfs/dbraw/zinc/49/36/85/572493685.db2.gz GSBYITPUOSGCEE-FSDSQADBSA-N 0 0 189.280 0.801 10 0 ACAERN CCOC(=O)[C@H]1C[C@H]1CCO 238269134 572493381 /nfs/dbraw/zinc/49/33/81/572493381.db2.gz DWPQVUOBFQLKRJ-RQJHMYQMSA-N 0 0 158.197 0.568 10 0 ACAERN CCOC(=O)C(=O)N[C@H]1CC=CCC1 84080557 572493383 /nfs/dbraw/zinc/49/33/83/572493383.db2.gz SHFFWKLWPGWGPR-QMMMGPOBSA-N 0 0 197.234 0.774 10 0 ACAERN CCO[C@H]1C=CC[C@H](CNC(C)=O)O1 238268583 572493476 /nfs/dbraw/zinc/49/34/76/572493476.db2.gz WNSVEXPPKHJCHM-NXEZZACHSA-N 0 0 199.250 0.830 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]Cc1cnc[nH]1 84080875 572493483 /nfs/dbraw/zinc/49/34/83/572493483.db2.gz GEIZJAWXLPTEPJ-SSDOTTSWSA-N 0 0 197.238 0.753 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])C[C@@H]2COCC[C@@H]21 250608902 572493492 /nfs/dbraw/zinc/49/34/92/572493492.db2.gz MBPUDJDGPJASER-HLTSFMKQSA-N 0 0 199.250 0.428 10 0 ACAERN C[C@H]1C[C@H]1CN(C)C(=O)c1nc[nH]n1 87444441 572493691 /nfs/dbraw/zinc/49/36/91/572493691.db2.gz ZFQCTWKSKHVQKF-BQBZGAKWSA-N 0 0 194.238 0.533 10 0 ACAERN C[C@H](N)c1nc(-c2cn(C)cn2)no1 74248497 572493521 /nfs/dbraw/zinc/49/35/21/572493521.db2.gz GTILYPZBKILESI-YFKPBYRVSA-N 0 0 193.210 0.490 10 0 ACAERN CCOC(=O)CC[C@@H]1C[NH2+]CCO1 238268150 572493551 /nfs/dbraw/zinc/49/35/51/572493551.db2.gz AZRXQLVDJRPWSZ-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN CN[C@H]1CN(C)c2c(C)coc2C1=O 74246596 572493554 /nfs/dbraw/zinc/49/35/54/572493554.db2.gz FCMXJTVGIPXFPL-ZETCQYMHSA-N 0 0 194.234 0.809 10 0 ACAERN CCCCc1nnc([C@@H](N)[C@@H](C)O)o1 238268899 572493571 /nfs/dbraw/zinc/49/35/71/572493571.db2.gz XDBSKWSAIVTFAZ-SVRRBLITSA-N 0 0 199.254 0.793 10 0 ACAERN CCOC(=O)CC[C@H](O)CCO 238268926 572493598 /nfs/dbraw/zinc/49/35/98/572493598.db2.gz UDPCTOSUCUZTDI-ZETCQYMHSA-N 0 0 176.212 0.073 10 0 ACAERN CCOC(=O)CC[C@@H]1CCCC(=O)N1 238267873 572493655 /nfs/dbraw/zinc/49/36/55/572493655.db2.gz UGOASNYDFNWPKF-QMMMGPOBSA-N 0 0 199.250 0.998 10 0 ACAERN Cc1nc(C)c(-c2noc(CN)n2)o1 74247100 572493664 /nfs/dbraw/zinc/49/36/64/572493664.db2.gz CAAUBXFHOQQNPF-UHFFFAOYSA-N 0 0 194.194 0.800 10 0 ACAERN C[N@@H+]1CC[C@H](O)[C@@H](CC(=O)[O-])CC1 250596889 572493669 /nfs/dbraw/zinc/49/36/69/572493669.db2.gz IXEUDGRJINBAKU-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](CC1CC1)NC(=O)c1nnc[nH]1 87444484 572493749 /nfs/dbraw/zinc/49/37/49/572493749.db2.gz NZHKXJFIHPTRMF-LURJTMIESA-N 0 0 194.238 0.723 10 0 ACAERN CCC[C@H](OC)[C@@H](O)C(C)=O 238267759 572493798 /nfs/dbraw/zinc/49/37/98/572493798.db2.gz POYSNZCCXKSUKS-YUMQZZPRSA-N 0 0 160.213 0.751 10 0 ACAERN Cc1c(-c2nonc2N)nn(C)c1C 74248521 572493814 /nfs/dbraw/zinc/49/38/14/572493814.db2.gz YESKGICSQSJNPP-UHFFFAOYSA-N 0 0 193.210 0.669 10 0 ACAERN CN1C[C@@H]2[NH2+]CCC[C@@H](C(=O)[O-])[C@@H]2C1 250597937 572493824 /nfs/dbraw/zinc/49/38/24/572493824.db2.gz JFGJLFNUNCEYMP-VGMNWLOBSA-N 0 0 198.266 0.001 10 0 ACAERN COC(=O)CN[C@@H]1CC=CCC1 84067741 572493954 /nfs/dbraw/zinc/49/39/54/572493954.db2.gz ZLCIPXQFJAJGGB-MRVPVSSYSA-N 0 0 169.224 0.858 10 0 ACAERN CC[C@@H](C)[C@@H](N)c1nnc(C=O)o1 238268979 572494002 /nfs/dbraw/zinc/49/40/02/572494002.db2.gz RFEMXNXXYFAQAK-IYSWYEEDSA-N 0 0 183.211 0.928 10 0 ACAERN CCOC(=O)c1ccn(CCO)c1C 238269003 572494010 /nfs/dbraw/zinc/49/40/10/572494010.db2.gz NKGFEXHXIKKCOB-UHFFFAOYSA-N 0 0 197.234 0.966 10 0 ACAERN CCOC(=O)CC[C@@H]1C[C@H](C)C(=O)N1 238268218 572494015 /nfs/dbraw/zinc/49/40/15/572494015.db2.gz IWCGFYIQFHKPQZ-JGVFFNPUSA-N 0 0 199.250 0.854 10 0 ACAERN Cc1nc(-c2noc(CN)n2)c(C)[nH]1 74248488 572494020 /nfs/dbraw/zinc/49/40/20/572494020.db2.gz CXPYLRHEOVNQGY-UHFFFAOYSA-N 0 0 193.210 0.535 10 0 ACAERN C[C@H](N)c1nc(Cc2cocn2)no1 74247061 572494073 /nfs/dbraw/zinc/49/40/73/572494073.db2.gz MZPRUYRSORJNOZ-YFKPBYRVSA-N 0 0 194.194 0.668 10 0 ACAERN OC1CN(Cc2ccc3n2CCO3)C1 74246584 572494040 /nfs/dbraw/zinc/49/40/40/572494040.db2.gz VYAPJIMERRTNOC-UHFFFAOYSA-N 0 0 194.234 0.057 10 0 ACAERN Cc1onc(-c2nc(CN)no2)c1C 74247089 572494082 /nfs/dbraw/zinc/49/40/82/572494082.db2.gz RBJUBVFUVYXELW-UHFFFAOYSA-N 0 0 194.194 0.800 10 0 ACAERN CCC[C@H](OC)[C@@H]([NH3+])C(=O)[O-] 238267731 572494121 /nfs/dbraw/zinc/49/41/21/572494121.db2.gz QDWNZGOFERJDQK-NTSWFWBYSA-N 0 0 161.201 0.213 10 0 ACAERN CCO[C@H]1C=CC[C@@H](CNC(C)=O)O1 238269110 572494174 /nfs/dbraw/zinc/49/41/74/572494174.db2.gz WNSVEXPPKHJCHM-VHSXEESVSA-N 0 0 199.250 0.830 10 0 ACAERN CCCCc1nnc([C@@H](N)[C@H](C)O)o1 238268912 572494202 /nfs/dbraw/zinc/49/42/02/572494202.db2.gz XDBSKWSAIVTFAZ-XPUUQOCRSA-N 0 0 199.254 0.793 10 0 ACAERN C[N@@H+]1CCC[C@]2(C1)C[C@]2(CO)C(=O)[O-] 250601844 572494226 /nfs/dbraw/zinc/49/42/26/572494226.db2.gz KHIQMRNKIWJZOV-ZJUUUORDSA-N 0 0 199.250 0.165 10 0 ACAERN N[C@@H](C[NH2+][C@@H]1CC=CCC1)C(=O)[O-] 84080591 572494236 /nfs/dbraw/zinc/49/42/36/572494236.db2.gz ZRWSSWPKUIZEOX-SFYZADRCSA-N 0 0 184.239 0.097 10 0 ACAERN CCOC(=O)CC[C@H]1CCCC(=O)N1 238269064 572494251 /nfs/dbraw/zinc/49/42/51/572494251.db2.gz UGOASNYDFNWPKF-MRVPVSSYSA-N 0 0 199.250 0.998 10 0 ACAERN Cc1nc(CNCc2c[nH]cn2)c[nH]1 84081003 572494258 /nfs/dbraw/zinc/49/42/58/572494258.db2.gz VJBPBBMUHNWJDT-UHFFFAOYSA-N 0 0 191.238 0.731 10 0 ACAERN CCCOc1nsnc1C(N)=O 238268219 572494308 /nfs/dbraw/zinc/49/43/08/572494308.db2.gz GYPQOCYSTHOODG-UHFFFAOYSA-N 0 0 187.224 0.426 10 0 ACAERN N[C@@H](C[NH2+][C@H]1CC=CCC1)C(=O)[O-] 84080592 572494322 /nfs/dbraw/zinc/49/43/22/572494322.db2.gz ZRWSSWPKUIZEOX-YUMQZZPRSA-N 0 0 184.239 0.097 10 0 ACAERN CCOc1cc(N)c(OCC)nn1 238268386 572494329 /nfs/dbraw/zinc/49/43/29/572494329.db2.gz NXWSJMLVUIZCTP-UHFFFAOYSA-N 0 0 183.211 0.856 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H]1CCCO 238267767 572494336 /nfs/dbraw/zinc/49/43/36/572494336.db2.gz KSLNGIJBMHSLKO-YUMQZZPRSA-N 0 0 172.224 0.958 10 0 ACAERN CCOC(=O)CC[C@@H]1C[C@@H](C)C(=O)N1 238268192 572494342 /nfs/dbraw/zinc/49/43/42/572494342.db2.gz IWCGFYIQFHKPQZ-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN CCOc1cc(N)cnc1C(=O)OC 238268681 572494364 /nfs/dbraw/zinc/49/43/64/572494364.db2.gz SKMHCWWXEIGTRL-UHFFFAOYSA-N 0 0 196.206 0.849 10 0 ACAERN C[N@@H+]1CC[C@@H]2C[C@H](C(=O)[O-])C[C@H]21 250596064 572494375 /nfs/dbraw/zinc/49/43/75/572494375.db2.gz ISZRLWNENKNRHQ-GJMOJQLCSA-N 0 0 169.224 0.801 10 0 ACAERN CCC[C@H](OC)[C@H](O)C(C)=O 238267849 572494407 /nfs/dbraw/zinc/49/44/07/572494407.db2.gz POYSNZCCXKSUKS-JGVFFNPUSA-N 0 0 160.213 0.751 10 0 ACAERN COC(=O)CN[C@H]1CC=CCC1 84067740 572494430 /nfs/dbraw/zinc/49/44/30/572494430.db2.gz ZLCIPXQFJAJGGB-QMMMGPOBSA-N 0 0 169.224 0.858 10 0 ACAERN C[C@@H]1CCC[C@@H]([NH2+]Cc2nnn[n-]2)C1 44927747 572494459 /nfs/dbraw/zinc/49/44/59/572494459.db2.gz OTLLIKZMOXLVTN-HTQZYQBOSA-N 0 0 195.270 0.868 10 0 ACAERN CC[C@@H](C)COc1nc(N)nc(N)n1 238268086 572494472 /nfs/dbraw/zinc/49/44/72/572494472.db2.gz WCAOPRSXRXUKMM-RXMQYKEDSA-N 0 0 197.242 0.461 10 0 ACAERN CCOc1c(NCC2CC2)c(=O)c1=O 238268017 572494489 /nfs/dbraw/zinc/49/44/89/572494489.db2.gz UADWWZVOVLEPOB-UHFFFAOYSA-N 0 0 195.218 0.503 10 0 ACAERN COCCO[C@H](C(=O)OC)C1CC1 84089646 572495014 /nfs/dbraw/zinc/49/50/14/572495014.db2.gz ZJBVOSRQTSJLDW-QMMMGPOBSA-N 0 0 188.223 0.601 10 0 ACAERN CCCNC(=O)NCc1c[nH]cn1 84081870 572494649 /nfs/dbraw/zinc/49/46/49/572494649.db2.gz IPYBWIUDCCXZBU-UHFFFAOYSA-N 0 0 182.227 0.619 10 0 ACAERN CCc1nc(CC)n([C@@H](C)C(N)=O)n1 84065930 572494689 /nfs/dbraw/zinc/49/46/89/572494689.db2.gz QGNJECLMQONMQH-LURJTMIESA-N 0 0 196.254 0.449 10 0 ACAERN NCC(=O)c1cnc(C(F)(F)F)o1 74247353 572494717 /nfs/dbraw/zinc/49/47/17/572494717.db2.gz YCQDFLAIVXNQFQ-UHFFFAOYSA-N 0 0 194.112 0.835 10 0 ACAERN N[C@H](C[NH2+][C@H]1CC=CCC1)C(=O)[O-] 84080594 572494724 /nfs/dbraw/zinc/49/47/24/572494724.db2.gz ZRWSSWPKUIZEOX-JGVFFNPUSA-N 0 0 184.239 0.097 10 0 ACAERN CCOC(=O)c1ccn(C=O)c1 238268957 572494781 /nfs/dbraw/zinc/49/47/81/572494781.db2.gz RNHSWDQMRDKEDN-UHFFFAOYSA-N 0 0 167.164 0.703 10 0 ACAERN C[C@H]1CCC[C@H]([NH2+]Cc2nnn[n-]2)C1 44927746 572495034 /nfs/dbraw/zinc/49/50/34/572495034.db2.gz OTLLIKZMOXLVTN-YUMQZZPRSA-N 0 0 195.270 0.868 10 0 ACAERN Nc1nn(-c2ncco2)c2c1OCO2 74247271 572494851 /nfs/dbraw/zinc/49/48/51/572494851.db2.gz USFQPBQSKDWDEU-UHFFFAOYSA-N 0 0 194.150 0.171 10 0 ACAERN C[C@@H]1CN(/C=C\C(=O)[O-])C[C@@H](C)[NH+]1C 379438500 572494857 /nfs/dbraw/zinc/49/48/57/572494857.db2.gz SYNZHKRIVWRQDI-UVSMVFJQSA-N 0 0 198.266 0.609 10 0 ACAERN CCCCc1nnc([C@H](N)[C@@H](C)O)o1 238269011 572494874 /nfs/dbraw/zinc/49/48/74/572494874.db2.gz XDBSKWSAIVTFAZ-HTRCEHHLSA-N 0 0 199.254 0.793 10 0 ACAERN C[N@@H+]1CCCCC[C@H]1[C@@H](N)C(=O)[O-] 250611513 572494882 /nfs/dbraw/zinc/49/48/82/572494882.db2.gz MUHOQYONMRQACR-JGVFFNPUSA-N 0 0 186.255 0.273 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H]1CCO 238267785 572494895 /nfs/dbraw/zinc/49/48/95/572494895.db2.gz DWPQVUOBFQLKRJ-BQBZGAKWSA-N 0 0 158.197 0.568 10 0 ACAERN CC[C@@H](C)[C@@H](N)c1nnc(CO)o1 238269037 572494899 /nfs/dbraw/zinc/49/48/99/572494899.db2.gz FCYVDHKDLTVAJU-IYSWYEEDSA-N 0 0 185.227 0.608 10 0 ACAERN [NH3+]CCS[C@H](C(=O)[O-])C1CC1 84091167 572494938 /nfs/dbraw/zinc/49/49/38/572494938.db2.gz PIXOEJWBNUFNIJ-LURJTMIESA-N 0 0 175.253 0.542 10 0 ACAERN CN1C=[NH+][C@@H]2CC[C@H](C(=O)[O-])C[C@H]21 250613318 572494996 /nfs/dbraw/zinc/49/49/96/572494996.db2.gz NHMOJXWBAREXQJ-XLPZGREQSA-N 0 0 182.223 0.582 10 0 ACAERN CCOC(=O)c1ccnn1CO 238270297 572497339 /nfs/dbraw/zinc/49/73/39/572497339.db2.gz ISRTXMVTQDGVJW-UHFFFAOYSA-N 0 0 170.168 0.010 10 0 ACAERN CO[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](C)C1 250626569 572495108 /nfs/dbraw/zinc/49/51/08/572495108.db2.gz QFZQEGZOCSTWCG-RNFRBKRXSA-N 0 0 173.212 0.038 10 0 ACAERN C[N@@H+]1CCC[C@H](O)[C@@H](CC(=O)[O-])C1 250622097 572496074 /nfs/dbraw/zinc/49/60/74/572496074.db2.gz PKYMTSFRJVGVMP-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]Cc1cnc[nH]1 84080874 572495205 /nfs/dbraw/zinc/49/52/05/572495205.db2.gz GEIZJAWXLPTEPJ-ZETCQYMHSA-N 0 0 197.238 0.753 10 0 ACAERN CN1C[C@@H](C(=O)[O-])C[C@@H]([NH2+]C2CC2)C1 250616100 572495210 /nfs/dbraw/zinc/49/52/10/572495210.db2.gz NYMNBQIZLCYAPW-IONNQARKSA-N 0 0 198.266 0.143 10 0 ACAERN CCOC(=O)[C@H]1N[C@H](C(C)C)CO1 238271305 572495218 /nfs/dbraw/zinc/49/52/18/572495218.db2.gz PGRPFGGWNISQQO-YUMQZZPRSA-N 0 0 187.239 0.520 10 0 ACAERN CC(C)[C@@H](C)[NH2+][C@@H](C)c1nnn[n-]1 44888448 572495282 /nfs/dbraw/zinc/49/52/82/572495282.db2.gz ZJJBSFNNKHFIEL-RQJHMYQMSA-N 0 0 183.259 0.895 10 0 ACAERN CC(C)[C@H](C)OC[C@@H]([NH3+])C(=O)[O-] 87467434 572495373 /nfs/dbraw/zinc/49/53/73/572495373.db2.gz OVFZJTZZZDDBOD-NKWVEPMBSA-N 0 0 175.228 0.459 10 0 ACAERN CC(C)[C@@H](C)OC[C@H]([NH3+])C(=O)[O-] 87467431 572495431 /nfs/dbraw/zinc/49/54/31/572495431.db2.gz OVFZJTZZZDDBOD-RQJHMYQMSA-N 0 0 175.228 0.459 10 0 ACAERN C[C@H](C(N)=O)[N@H+](C)CCC1CCC1 688696713 572495474 /nfs/dbraw/zinc/49/54/74/572495474.db2.gz ABRHKUCYMWWJMY-MRVPVSSYSA-N 0 0 184.283 0.982 10 0 ACAERN N[C@H](C[NH2+][C@@H]1CC=CCC1)C(=O)[O-] 84080593 572495564 /nfs/dbraw/zinc/49/55/64/572495564.db2.gz ZRWSSWPKUIZEOX-HTQZYQBOSA-N 0 0 184.239 0.097 10 0 ACAERN CN1C=[NH+][C@@H]2CC[C@H](C(=O)[O-])C[C@@H]21 250613317 572495566 /nfs/dbraw/zinc/49/55/66/572495566.db2.gz NHMOJXWBAREXQJ-RNJXMRFFSA-N 0 0 182.223 0.582 10 0 ACAERN c1cc(CNCc2c[nH]cn2)ncn1 84080907 572495581 /nfs/dbraw/zinc/49/55/81/572495581.db2.gz WGNKLPKLSNFDOH-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN CC[C@H](OC(C)=O)[C@H](C)CO 238270713 572495604 /nfs/dbraw/zinc/49/56/04/572495604.db2.gz IEBAZXDTRUCDPJ-SVRRBLITSA-N 0 0 160.213 0.957 10 0 ACAERN c1cnc(CNCc2c[nH]cn2)cn1 84080968 572495695 /nfs/dbraw/zinc/49/56/95/572495695.db2.gz PUEYVUSKBJSLCK-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN CC[C@H](OC(C)=O)[C@@H](C)CO 238270562 572495622 /nfs/dbraw/zinc/49/56/22/572495622.db2.gz IEBAZXDTRUCDPJ-XPUUQOCRSA-N 0 0 160.213 0.957 10 0 ACAERN C[N@@H+]1CC[C@@H](CCC(=O)[O-])[C@@H](O)C1 250616110 572495644 /nfs/dbraw/zinc/49/56/44/572495644.db2.gz NYPOHNVQVRAVSE-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN Cc1nc(CNOCC(C)C)n(C)n1 689536618 572495650 /nfs/dbraw/zinc/49/56/50/572495650.db2.gz ACQBTXMICNLGCJ-UHFFFAOYSA-N 0 0 198.270 0.801 10 0 ACAERN CCC[C@H]1C=C([C@@H](O)CO)OC1=O 238270480 572495705 /nfs/dbraw/zinc/49/57/05/572495705.db2.gz NXTUFKQHHLMUKN-BQBZGAKWSA-N 0 0 186.207 0.197 10 0 ACAERN COCCO[C@@H](C(=O)OC)C1CC1 84089647 572495759 /nfs/dbraw/zinc/49/57/59/572495759.db2.gz ZJBVOSRQTSJLDW-MRVPVSSYSA-N 0 0 188.223 0.601 10 0 ACAERN CC(C)[C@@H](C)OC[C@@H]([NH3+])C(=O)[O-] 87467433 572495739 /nfs/dbraw/zinc/49/57/39/572495739.db2.gz OVFZJTZZZDDBOD-RNFRBKRXSA-N 0 0 175.228 0.459 10 0 ACAERN CC[C@@H](CC(N)=O)C[C@H](C)C(N)=O 238271396 572495785 /nfs/dbraw/zinc/49/57/85/572495785.db2.gz SUENFGNDGHWQBQ-NKWVEPMBSA-N 0 0 186.255 0.400 10 0 ACAERN CCC[C@H]1C=C([C@H](O)CO)OC1=O 238270495 572495808 /nfs/dbraw/zinc/49/58/08/572495808.db2.gz NXTUFKQHHLMUKN-NKWVEPMBSA-N 0 0 186.207 0.197 10 0 ACAERN CCCc1c(N)c(C(=O)OC)nn1C 238271125 572498015 /nfs/dbraw/zinc/49/80/15/572498015.db2.gz ROINUHCHTZQTPL-UHFFFAOYSA-N 0 0 197.238 0.741 10 0 ACAERN CCN1CC(CCO)CN1CC 238270528 572495865 /nfs/dbraw/zinc/49/58/65/572495865.db2.gz BJCGLEFGBZOQNK-UHFFFAOYSA-N 0 0 172.272 0.557 10 0 ACAERN CC(=O)CC(=O)NCc1c[nH]cn1 84081208 572495867 /nfs/dbraw/zinc/49/58/67/572495867.db2.gz JIDPSPNUJMLHHW-UHFFFAOYSA-N 0 0 181.195 0.005 10 0 ACAERN CC[C@H](C[C@H](C)CC(N)=O)C(N)=O 238271421 572495875 /nfs/dbraw/zinc/49/58/75/572495875.db2.gz NOYWEIDKVZJRSB-NKWVEPMBSA-N 0 0 186.255 0.400 10 0 ACAERN CC[NH2+][C@H](C)[C@@H](C)OS(=O)(=O)[O-] 238270971 572495903 /nfs/dbraw/zinc/49/59/03/572495903.db2.gz DFMZRAGGCHIJAJ-PHDIDXHHSA-N 0 0 197.256 0.192 10 0 ACAERN CN(C)[C@@H]1CC[C@@H](C(=O)[O-])[N@H+](C)C1 250618551 572496081 /nfs/dbraw/zinc/49/60/81/572496081.db2.gz OPXXLOQNFZVNNL-SFYZADRCSA-N 0 0 186.255 0.095 10 0 ACAERN C[N@@H+]1CC[C@H](CC(=O)[O-])[C@H]2COC[C@H]21 250614076 572496100 /nfs/dbraw/zinc/49/61/00/572496100.db2.gz NLWMRSDUNMRVGW-IWSPIJDZSA-N 0 0 199.250 0.428 10 0 ACAERN CCc1nc(CC)n([C@H](C)C(N)=O)n1 84065931 572496113 /nfs/dbraw/zinc/49/61/13/572496113.db2.gz QGNJECLMQONMQH-ZCFIWIBFSA-N 0 0 196.254 0.449 10 0 ACAERN [NH3+]CCS[C@@H](C(=O)[O-])C1CC1 84091170 572496147 /nfs/dbraw/zinc/49/61/47/572496147.db2.gz PIXOEJWBNUFNIJ-ZCFIWIBFSA-N 0 0 175.253 0.542 10 0 ACAERN C[N@@H+]1CC[C@H](CCC(=O)[O-])[C@@H](O)C1 250616113 572496169 /nfs/dbraw/zinc/49/61/69/572496169.db2.gz NYPOHNVQVRAVSE-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1CC=CCC1 84080558 572496213 /nfs/dbraw/zinc/49/62/13/572496213.db2.gz SHFFWKLWPGWGPR-MRVPVSSYSA-N 0 0 197.234 0.774 10 0 ACAERN C[N@@H+]1CC[C@H](CC(=O)[O-])[C@@H]2COC[C@@H]21 250614077 572496220 /nfs/dbraw/zinc/49/62/20/572496220.db2.gz NLWMRSDUNMRVGW-VGMNWLOBSA-N 0 0 199.250 0.428 10 0 ACAERN OCCCOC1CCOCC1 62462982 572496292 /nfs/dbraw/zinc/49/62/92/572496292.db2.gz UBSBSEDJYXNLDL-UHFFFAOYSA-N 0 0 160.213 0.564 10 0 ACAERN CN(C)[C@H]1CC[C@@H](C(=O)[O-])[N@H+](C)C1 250618553 572496449 /nfs/dbraw/zinc/49/64/49/572496449.db2.gz OPXXLOQNFZVNNL-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN CO[C@@H]1C[C@H](C(=O)[O-])C[N@H+](C)C1 250626565 572496473 /nfs/dbraw/zinc/49/64/73/572496473.db2.gz QFZQEGZOCSTWCG-NKWVEPMBSA-N 0 0 173.212 0.038 10 0 ACAERN CN1C[C@H](C(=O)[O-])[C@@H]([NH+]2CCCC2)C1 250622758 572496505 /nfs/dbraw/zinc/49/65/05/572496505.db2.gz PNYLTSAENZUYCZ-IUCAKERBSA-N 0 0 198.266 0.097 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@H]2COC[C@H]21 250625989 572496508 /nfs/dbraw/zinc/49/65/08/572496508.db2.gz QEAWGEHBYKJVKR-XLPZGREQSA-N 0 0 185.223 0.038 10 0 ACAERN CC[C@H](OCCO)[C@@H]1CCCO1 238272336 572496511 /nfs/dbraw/zinc/49/65/11/572496511.db2.gz MAVSIQBUCGKIGR-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN C[NH2+]Cc1cn([C@H](C)C[NH+](C)C)nn1 713973194 572496605 /nfs/dbraw/zinc/49/66/05/572496605.db2.gz 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572496956 /nfs/dbraw/zinc/49/69/56/572496956.db2.gz OTGVFYYOFMUIGV-SREVYHEPSA-N 0 0 156.229 0.895 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2CCOC[C@@H]21 250626482 572496979 /nfs/dbraw/zinc/49/69/79/572496979.db2.gz QFHRHWVYDCGJLE-FXQIFTODSA-N 0 0 185.223 0.038 10 0 ACAERN CCC[C@@H](C)OC(CO)CO 117237195 572496999 /nfs/dbraw/zinc/49/69/99/572496999.db2.gz BLKZCZCGTIUOAF-SSDOTTSWSA-N 0 0 162.229 0.545 10 0 ACAERN C[N@@H+](C1CC1)[C@@H](C(=O)[O-])C1CC1 84093183 572497002 /nfs/dbraw/zinc/49/70/02/572497002.db2.gz GZDMEZJACJNFBJ-MRVPVSSYSA-N 0 0 169.224 0.944 10 0 ACAERN CC[C@@H](/C=C/CO)OC(N)=O 238270919 572497047 /nfs/dbraw/zinc/49/70/47/572497047.db2.gz TZHCGZFBQGTTGC-YUDCMIJISA-N 0 0 159.185 0.409 10 0 ACAERN CC[C@@H](O)COCC[C@H](C)O 238271302 572497166 /nfs/dbraw/zinc/49/71/66/572497166.db2.gz FYFRDDSKFFFGCU-JGVFFNPUSA-N 0 0 162.229 0.545 10 0 ACAERN CC(C)[C@H](C)OC[C@H]([NH3+])C(=O)[O-] 87467432 572497178 /nfs/dbraw/zinc/49/71/78/572497178.db2.gz OVFZJTZZZDDBOD-BQBZGAKWSA-N 0 0 175.228 0.459 10 0 ACAERN C[N@@H+]1CCC[C@@H](O)[C@@H](CC(=O)[O-])C1 250622095 572497359 /nfs/dbraw/zinc/49/73/59/572497359.db2.gz PKYMTSFRJVGVMP-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN CC[C@@H](O)COCC[C@@H](C)O 238271289 572497369 /nfs/dbraw/zinc/49/73/69/572497369.db2.gz FYFRDDSKFFFGCU-HTQZYQBOSA-N 0 0 162.229 0.545 10 0 ACAERN CSc1cc(NC[C@@H](C)O)ncn1 235095110 572497476 /nfs/dbraw/zinc/49/74/76/572497476.db2.gz LAZXNXAOUJDCCN-ZCFIWIBFSA-N 0 0 199.279 0.991 10 0 ACAERN CCCC[N@H+](C)CC[C@H](N)C(=O)[O-] 62436521 572497512 /nfs/dbraw/zinc/49/75/12/572497512.db2.gz SRHUDYBMJHYAQB-QMMMGPOBSA-N 0 0 188.271 0.520 10 0 ACAERN CCOC(=O)[C@H]1N[C@@H](C(C)C)CO1 238271047 572497560 /nfs/dbraw/zinc/49/75/60/572497560.db2.gz PGRPFGGWNISQQO-SFYZADRCSA-N 0 0 187.239 0.520 10 0 ACAERN CCn1cc(CCC(C)=O)nn1 714460934 572497571 /nfs/dbraw/zinc/49/75/71/572497571.db2.gz VKXFNOTYXRBIMF-UHFFFAOYSA-N 0 0 167.212 0.820 10 0 ACAERN CCOC(=O)c1cn(C(C)=O)c(=O)[nH]1 238270679 572497605 /nfs/dbraw/zinc/49/76/05/572497605.db2.gz NFOMZAVWBBTDNK-UHFFFAOYSA-N 0 0 198.178 0.013 10 0 ACAERN C[N@@H+]1CCC[C@@H]2C[C@H](O)[C@H](C(=O)[O-])[C@H]21 250614646 572497634 /nfs/dbraw/zinc/49/76/34/572497634.db2.gz NPSJCBBKDMJMOT-XGEHTFHBSA-N 0 0 199.250 0.162 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H]2CCOC[C@H]21 250626477 572497729 /nfs/dbraw/zinc/49/77/29/572497729.db2.gz QFHRHWVYDCGJLE-BIIVOSGPSA-N 0 0 185.223 0.038 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H](O)C[C@@H]1C1CC1 250617119 572497811 /nfs/dbraw/zinc/49/78/11/572497811.db2.gz OENOISWQHIFEOI-YIZRAAEISA-N 0 0 199.250 0.162 10 0 ACAERN COC(=O)CNCc1cc(C)no1 44991713 572497913 /nfs/dbraw/zinc/49/79/13/572497913.db2.gz NXXVZWMPHOLISA-UHFFFAOYSA-N 0 0 184.195 0.246 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@@H]2COC[C@@H]21 250625988 572497915 /nfs/dbraw/zinc/49/79/15/572497915.db2.gz QEAWGEHBYKJVKR-FXQIFTODSA-N 0 0 185.223 0.038 10 0 ACAERN COc1cccnc1[C@H](O)[C@H](C)O 235093370 572497970 /nfs/dbraw/zinc/49/79/70/572497970.db2.gz IGULOWIEKWOCHL-IMTBSYHQSA-N 0 0 183.207 0.504 10 0 ACAERN CC[C@H](C[C@@H](C)CC(N)=O)C(N)=O 238270643 572498067 /nfs/dbraw/zinc/49/80/67/572498067.db2.gz NOYWEIDKVZJRSB-RNFRBKRXSA-N 0 0 186.255 0.400 10 0 ACAERN CSc1cc(N[C@@H](C)CO)ncn1 235098828 572498075 /nfs/dbraw/zinc/49/80/75/572498075.db2.gz ZHHFZGPJIKBLSC-LURJTMIESA-N 0 0 199.279 0.991 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@@H]2COC[C@H]21 250625987 572498249 /nfs/dbraw/zinc/49/82/49/572498249.db2.gz QEAWGEHBYKJVKR-BIIVOSGPSA-N 0 0 185.223 0.038 10 0 ACAERN CC(C)[C@@H](C)OC(=O)[C@@H](N)[C@@H](C)O 87468163 572498279 /nfs/dbraw/zinc/49/82/79/572498279.db2.gz HRASKESUGPUTHT-PRJMDXOYSA-N 0 0 189.255 0.282 10 0 ACAERN COC1CC(Nc2cc(N)ncn2)C1 234754384 572498336 /nfs/dbraw/zinc/49/83/36/572498336.db2.gz VILVWHRPHQMJBA-UHFFFAOYSA-N 0 0 194.238 0.648 10 0 ACAERN CCNCc1nnc(COC)s1 84118740 572498375 /nfs/dbraw/zinc/49/83/75/572498375.db2.gz OQQYMSPSXYWVJN-UHFFFAOYSA-N 0 0 187.268 0.794 10 0 ACAERN CNC(=O)CCNc1ccc(N)cn1 44990716 572499306 /nfs/dbraw/zinc/49/93/06/572499306.db2.gz NMNIXSUQVFCHKB-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN CCOC(=O)CNCc1cc(C)no1 44991334 572498395 /nfs/dbraw/zinc/49/83/95/572498395.db2.gz SHCCEOPXCLIGOK-UHFFFAOYSA-N 0 0 198.222 0.636 10 0 ACAERN CN1C[C@@H](C(=O)[O-])[C@@H]([NH+]2CCCC2)C1 250622754 572499325 /nfs/dbraw/zinc/49/93/25/572499325.db2.gz PNYLTSAENZUYCZ-BDAKNGLRSA-N 0 0 198.266 0.097 10 0 ACAERN CC(C)[C@H](C)OC(=O)[C@@H](N)CCO 87468100 572498517 /nfs/dbraw/zinc/49/85/17/572498517.db2.gz GBQCQEHTMOAABH-YUMQZZPRSA-N 0 0 189.255 0.284 10 0 ACAERN CCOC(=O)[C@H]1NC(=O)[C@H]1C(C)C 238270430 572498529 /nfs/dbraw/zinc/49/85/29/572498529.db2.gz MBRVLEWMUXGZDR-BQBZGAKWSA-N 0 0 185.223 0.320 10 0 ACAERN CC[C@@H](O)CCS(=O)(=O)N(C)C 238270340 572498560 /nfs/dbraw/zinc/49/85/60/572498560.db2.gz UODHJMHNDASOPA-SSDOTTSWSA-N 0 0 195.284 0.039 10 0 ACAERN CCn1c(C(=O)CN)cnc1C1CC1 74247883 572498565 /nfs/dbraw/zinc/49/85/65/572498565.db2.gz VBGHLFVYWJNRCZ-UHFFFAOYSA-N 0 0 193.250 0.922 10 0 ACAERN CNC(=O)CCNc1ncccc1N 44990704 572498715 /nfs/dbraw/zinc/49/87/15/572498715.db2.gz ZXTOTBWNEBFVNA-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN COC(=O)[C@@H](C1CC1)n1cncn1 84091696 572498728 /nfs/dbraw/zinc/49/87/28/572498728.db2.gz DLVYIRYAKNEJKP-SSDOTTSWSA-N 0 0 181.195 0.402 10 0 ACAERN CC[C@H]1c2c[nH]cc2C(=O)[C@H](N)N1C 74247923 572498743 /nfs/dbraw/zinc/49/87/43/572498743.db2.gz IJIDAGXJHQEONY-WCBMZHEXSA-N 0 0 193.250 0.879 10 0 ACAERN OCCCOCC1CC1 62462863 572498761 /nfs/dbraw/zinc/49/87/61/572498761.db2.gz VYTKJTHQKACWRK-UHFFFAOYSA-N 0 0 130.187 0.795 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H]2CCOC[C@H]21 250626487 572498806 /nfs/dbraw/zinc/49/88/06/572498806.db2.gz QFHRHWVYDCGJLE-GJMOJQLCSA-N 0 0 185.223 0.038 10 0 ACAERN CC(C)[C@H](C)OC(=O)[C@H](N)CCO 87468098 572498820 /nfs/dbraw/zinc/49/88/20/572498820.db2.gz GBQCQEHTMOAABH-JGVFFNPUSA-N 0 0 189.255 0.284 10 0 ACAERN CNC(=O)CCNc1ccc(N)nc1 44990526 572498829 /nfs/dbraw/zinc/49/88/29/572498829.db2.gz FPEJMOOLTJIOOY-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN C[N@@H+]1CCC[C@H](O)[C@H]1CCC(=O)[O-] 250618568 572498836 /nfs/dbraw/zinc/49/88/36/572498836.db2.gz OQIYFBPZTIXNGX-SFYZADRCSA-N 0 0 187.239 0.306 10 0 ACAERN C[N@@H+]1CCC[C@@H]2C[C@H](O)[C@H](C(=O)[O-])[C@@H]21 250614644 572498846 /nfs/dbraw/zinc/49/88/46/572498846.db2.gz NPSJCBBKDMJMOT-RYPBNFRJSA-N 0 0 199.250 0.162 10 0 ACAERN CC[C@H](OC)C(CC)(CO)CO 238271052 572498973 /nfs/dbraw/zinc/49/89/73/572498973.db2.gz JODJWXSHMIVASG-QMMMGPOBSA-N 0 0 176.256 0.792 10 0 ACAERN CC[C@H]1c2c[nH]cc2C(=O)[C@@H](N)N1C 74247925 572498976 /nfs/dbraw/zinc/49/89/76/572498976.db2.gz IJIDAGXJHQEONY-WPRPVWTQSA-N 0 0 193.250 0.879 10 0 ACAERN C[N@@H+]1CCC[C@@H]2C[C@H](O)[C@@H](C(=O)[O-])[C@@H]21 250614643 572499019 /nfs/dbraw/zinc/49/90/19/572499019.db2.gz NPSJCBBKDMJMOT-BZNPZCIMSA-N 0 0 199.250 0.162 10 0 ACAERN CCO/C=C(/C)C(=O)NC(=O)OC 238271196 572499074 /nfs/dbraw/zinc/49/90/74/572499074.db2.gz 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/nfs/dbraw/zinc/50/00/63/572500063.db2.gz NNVNYKGTRDWEMC-UHFFFAOYSA-N 0 0 193.250 0.817 10 0 ACAERN CC[C@H](OC)c1c[nH]c(C(=O)C=O)n1 238271900 572500108 /nfs/dbraw/zinc/50/01/08/572500108.db2.gz KAEDCKKYVQILAJ-QMMMGPOBSA-N 0 0 196.206 0.889 10 0 ACAERN CCOC(=O)c1cnc(C=O)nc1 238272040 572500126 /nfs/dbraw/zinc/50/01/26/572500126.db2.gz SEHAQAVPOLUTKB-UHFFFAOYSA-N 0 0 180.163 0.466 10 0 ACAERN C[N@@H+]1CCC[C@@H](O)[C@H]1CCC(=O)[O-] 250618567 572500140 /nfs/dbraw/zinc/50/01/40/572500140.db2.gz OQIYFBPZTIXNGX-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H](O)C[C@H]1C1CC1 250617115 572500170 /nfs/dbraw/zinc/50/01/70/572500170.db2.gz OENOISWQHIFEOI-XHNCKOQMSA-N 0 0 199.250 0.162 10 0 ACAERN C[N@@H+]1CCCCC[C@@H]1[C@@H](N)C(=O)[O-] 250611511 572500179 /nfs/dbraw/zinc/50/01/79/572500179.db2.gz MUHOQYONMRQACR-HTQZYQBOSA-N 0 0 186.255 0.273 10 0 ACAERN CCC[C@@H]1CNC(=O)[C@@H]1C(=O)OCC 238271946 572500239 /nfs/dbraw/zinc/50/02/39/572500239.db2.gz 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/nfs/dbraw/zinc/50/07/24/572500724.db2.gz AQPXWEPTUFJXEQ-ZETCQYMHSA-N 0 0 159.229 0.794 10 0 ACAERN CCOC(=O)c1cnc(C=O)cn1 238272025 572500779 /nfs/dbraw/zinc/50/07/79/572500779.db2.gz YGOXTPFQGMVHQL-UHFFFAOYSA-N 0 0 180.163 0.466 10 0 ACAERN C[N@@H+](C1CC1)[C@H](C(=O)[O-])C1CC1 84093179 572500790 /nfs/dbraw/zinc/50/07/90/572500790.db2.gz GZDMEZJACJNFBJ-QMMMGPOBSA-N 0 0 169.224 0.944 10 0 ACAERN CCOC(=O)[C@@H]1C(=O)N[C@@H](C)[C@@H]1CC 238272689 572500846 /nfs/dbraw/zinc/50/08/46/572500846.db2.gz YASMPDQNYNPNAU-FXQIFTODSA-N 0 0 199.250 0.710 10 0 ACAERN CCC(C)(C)OCC[C@H]([NH3+])C(=O)[O-] 62543146 572500938 /nfs/dbraw/zinc/50/09/38/572500938.db2.gz HUOZENZKCVAAAW-ZETCQYMHSA-N 0 0 189.255 0.994 10 0 ACAERN CC(=O)OC[C@H]1CC=C[C@H]1CO 308042435 572502983 /nfs/dbraw/zinc/50/29/83/572502983.db2.gz NXWFEDMANQEDMW-DTWKUNHWSA-N 0 0 170.208 0.734 10 0 ACAERN Cc1cc(CN2CC(O)C2)nc(C)n1 74247899 572500972 /nfs/dbraw/zinc/50/09/72/572500972.db2.gz YILWFMFPUPYESD-UHFFFAOYSA-N 0 0 193.250 0.270 10 0 ACAERN CSc1cc(N2CC(O)C2)ncn1 235097608 572501070 /nfs/dbraw/zinc/50/10/70/572501070.db2.gz NCGAFMBYTSWQQM-UHFFFAOYSA-N 0 0 197.263 0.379 10 0 ACAERN CCOCCc1nnc(CN)s1 84117087 572501080 /nfs/dbraw/zinc/50/10/80/572501080.db2.gz CWXOOQGRSRUTAO-UHFFFAOYSA-N 0 0 187.268 0.576 10 0 ACAERN CC(C)[C@@H](C)OC(=O)c1nc(N)n[nH]1 87468147 572501101 /nfs/dbraw/zinc/50/11/01/572501101.db2.gz XSXAOJZZMKAEGE-RXMQYKEDSA-N 0 0 198.226 0.588 10 0 ACAERN CC[C@@](C)(O)CN(CCO)OC 308044549 572501196 /nfs/dbraw/zinc/50/11/96/572501196.db2.gz OTAFPNUHNAITDZ-MRVPVSSYSA-N 0 0 177.244 0.003 10 0 ACAERN Nc1cc[nH]c1CN1CCC(=O)CC1 74247977 572503000 /nfs/dbraw/zinc/50/30/00/572503000.db2.gz HFAMRJMGNYNLGP-UHFFFAOYSA-N 0 0 193.250 0.762 10 0 ACAERN C/C=C\[C@@H]1NC(=O)O[C@@H]1C(=O)OC 308042252 572503002 /nfs/dbraw/zinc/50/30/02/572503002.db2.gz BVFPLAGCDIBZQO-CREQNIJZSA-N 0 0 185.179 0.213 10 0 ACAERN CC(=O)OC[C@@H]1CC=C[C@@H]1CO 308042431 572501288 /nfs/dbraw/zinc/50/12/88/572501288.db2.gz NXWFEDMANQEDMW-BDAKNGLRSA-N 0 0 170.208 0.734 10 0 ACAERN CCOC(=O)c1cnc(C=O)c(N)n1 238272007 572501336 /nfs/dbraw/zinc/50/13/36/572501336.db2.gz AFHUVPOWIQTGSK-UHFFFAOYSA-N 0 0 195.178 0.048 10 0 ACAERN CC(C)[C@H](C)OC(=O)[C@H](N)[C@@H](C)O 87468162 572501354 /nfs/dbraw/zinc/50/13/54/572501354.db2.gz HRASKESUGPUTHT-GJMOJQLCSA-N 0 0 189.255 0.282 10 0 ACAERN CC[C@H](C)[C@H](O)C(CC)(CO)CO 238272290 572501387 /nfs/dbraw/zinc/50/13/87/572501387.db2.gz CEHOMZJRMOYPRY-IUCAKERBSA-N 0 0 190.283 0.774 10 0 ACAERN CC(C)[C@@H](C)OC(=O)[C@@H](N)CCO 87468099 572501533 /nfs/dbraw/zinc/50/15/33/572501533.db2.gz GBQCQEHTMOAABH-SFYZADRCSA-N 0 0 189.255 0.284 10 0 ACAERN Nc1ccn(COCC2CC2)n1 236383588 572501596 /nfs/dbraw/zinc/50/15/96/572501596.db2.gz OAVWOUBJWREWTD-UHFFFAOYSA-N 0 0 167.212 0.849 10 0 ACAERN CC[C@H](C)[C@H](O)C(C)(CO)CO 238272255 572501618 /nfs/dbraw/zinc/50/16/18/572501618.db2.gz SYLCZDIKWPSCNG-YUMQZZPRSA-N 0 0 176.256 0.384 10 0 ACAERN CC[C@@H](CO)N(C(C)=O)C(C)=O 238272546 572503019 /nfs/dbraw/zinc/50/30/19/572503019.db2.gz UWGOSTIQCXLUSJ-QMMMGPOBSA-N 0 0 173.212 0.152 10 0 ACAERN CC[C@H](OCOC)[C@@H]1C=CCC(=O)N1 238272599 572501794 /nfs/dbraw/zinc/50/17/94/572501794.db2.gz RXPHCQWKOBFPNL-IUCAKERBSA-N 0 0 199.250 0.830 10 0 ACAERN CN[C@@H]1CN(C)c2[nH]cc(C)c2C1=O 74247933 572501835 /nfs/dbraw/zinc/50/18/35/572501835.db2.gz VJUVGIUGNKFQBA-SSDOTTSWSA-N 0 0 193.250 0.544 10 0 ACAERN C[NH2+][C@H](CO[C@H](C)C(C)C)C(=O)[O-] 87470115 572501844 /nfs/dbraw/zinc/50/18/44/572501844.db2.gz XKQFTSMSFIDQTH-HTQZYQBOSA-N 0 0 189.255 0.720 10 0 ACAERN CCCNS(=O)(=O)c1cnoc1 308042490 572501866 /nfs/dbraw/zinc/50/18/66/572501866.db2.gz NZIOMEDKXFKJKU-UHFFFAOYSA-N 0 0 190.224 0.363 10 0 ACAERN C[C@H](SCc1ccno1)C(N)=O 308041988 572501906 /nfs/dbraw/zinc/50/19/06/572501906.db2.gz NUISGEJQZAAMED-YFKPBYRVSA-N 0 0 186.236 0.782 10 0 ACAERN C[N@@H+]1CC[C@@H]2CC[C@H](O)[C@H](C(=O)[O-])[C@@H]21 250639451 572501997 /nfs/dbraw/zinc/50/19/97/572501997.db2.gz STWGJIOOFDAIID-XSPKLOCKSA-N 0 0 199.250 0.162 10 0 ACAERN COC(=O)C1(O)CN(C2CCCC2)C1 714463061 572502004 /nfs/dbraw/zinc/50/20/04/572502004.db2.gz ADBIBXBOXVDDSD-UHFFFAOYSA-N 0 0 199.250 0.149 10 0 ACAERN CC(C)[C@@H](C)OC[C@@](C)([NH3+])C(=O)[O-] 87470099 572502015 /nfs/dbraw/zinc/50/20/15/572502015.db2.gz DHPGYAGLVLMZRD-VXNVDRBHSA-N 0 0 189.255 0.850 10 0 ACAERN CCC[C@@H]1CNC(=O)[C@H]1C(=O)OCC 238271993 572502016 /nfs/dbraw/zinc/50/20/16/572502016.db2.gz ZOFXGDLXLNQKOZ-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN CC[C@](C)(O)CN(CCO)OC 308044550 572502100 /nfs/dbraw/zinc/50/21/00/572502100.db2.gz OTAFPNUHNAITDZ-QMMMGPOBSA-N 0 0 177.244 0.003 10 0 ACAERN Cc1cccc([C@H]2COCCN2N)n1 74248059 572502159 /nfs/dbraw/zinc/50/21/59/572502159.db2.gz MBJMMMMSYKKRPH-SNVBAGLBSA-N 0 0 193.250 0.637 10 0 ACAERN CC(=O)OC[C@@H]1CC=C[C@H]1CO 308042440 572502160 /nfs/dbraw/zinc/50/21/60/572502160.db2.gz NXWFEDMANQEDMW-IUCAKERBSA-N 0 0 170.208 0.734 10 0 ACAERN Cc1nccc(CNC(N)=S)n1 44995729 572502246 /nfs/dbraw/zinc/50/22/46/572502246.db2.gz CVASUDJCFKBXKD-UHFFFAOYSA-N 0 0 182.252 0.118 10 0 ACAERN CN[C@H]1CN(C)c2[nH]cc(C)c2C1=O 74247934 572502257 /nfs/dbraw/zinc/50/22/57/572502257.db2.gz VJUVGIUGNKFQBA-ZETCQYMHSA-N 0 0 193.250 0.544 10 0 ACAERN C/C=C\C(=O)NC[C@@H]1CC(=O)N(C)C1 687824569 572502326 /nfs/dbraw/zinc/50/23/26/572502326.db2.gz IYFXWNQRIWUYBY-VEMNSZJBSA-N 0 0 196.250 0.157 10 0 ACAERN C/C=C/C(=O)NC[C@@H]1CC(=O)N(C)C1 687824567 572502308 /nfs/dbraw/zinc/50/23/08/572502308.db2.gz IYFXWNQRIWUYBY-RTMURIBGSA-N 0 0 196.250 0.157 10 0 ACAERN Cc1cnnc(N[C@@H](C)CCO)c1 235095836 572502332 /nfs/dbraw/zinc/50/23/32/572502332.db2.gz IZBLTVYBGHCLPJ-QMMMGPOBSA-N 0 0 181.239 0.968 10 0 ACAERN CC(C)[C@@H](C)OCC[C@H]([NH3+])C(=O)[O-] 87470285 572503055 /nfs/dbraw/zinc/50/30/55/572503055.db2.gz NKZMOHBXAXQQLX-SFYZADRCSA-N 0 0 189.255 0.850 10 0 ACAERN CC[NH2+][C@@H](CCn1ccnc1)C(=O)[O-] 62534888 572502362 /nfs/dbraw/zinc/50/23/62/572502362.db2.gz NZFQNHIXHQEBOI-QMMMGPOBSA-N 0 0 197.238 0.336 10 0 ACAERN CC(C)[C@H](C)OC[C@](C)([NH3+])C(=O)[O-] 87470098 572502427 /nfs/dbraw/zinc/50/24/27/572502427.db2.gz DHPGYAGLVLMZRD-CBAPKCEASA-N 0 0 189.255 0.850 10 0 ACAERN CC[NH2+]Cc1nc(C(=O)[O-])cs1 84149690 572502445 /nfs/dbraw/zinc/50/24/45/572502445.db2.gz MSDSBRHNQLXHTE-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN CC(C)[C@H](C)OCCS(N)(=O)=O 87470884 572502390 /nfs/dbraw/zinc/50/23/90/572502390.db2.gz ULVRUFALDOLAEU-ZETCQYMHSA-N 0 0 195.284 0.336 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@H]2COC[C@H]21 250636174 572502502 /nfs/dbraw/zinc/50/25/02/572502502.db2.gz SCHKAWZDYANBCM-XLPZGREQSA-N 0 0 185.223 0.038 10 0 ACAERN CC(C)[C@@H](C)OCCS(N)(=O)=O 87470883 572502510 /nfs/dbraw/zinc/50/25/10/572502510.db2.gz ULVRUFALDOLAEU-SSDOTTSWSA-N 0 0 195.284 0.336 10 0 ACAERN C/C=C/[C@@H]1[C@H](CO)[C@@H]1C(=O)OCC 238272824 572502541 /nfs/dbraw/zinc/50/25/41/572502541.db2.gz VBNGFXAPCIESHS-XIUASTNCSA-N 0 0 184.235 0.980 10 0 ACAERN CC(C)[C@H](C)OCC[C@H]([NH3+])C(=O)[O-] 87470286 572502569 /nfs/dbraw/zinc/50/25/69/572502569.db2.gz NKZMOHBXAXQQLX-YUMQZZPRSA-N 0 0 189.255 0.850 10 0 ACAERN CC(=O)OC/C=C(\C)CCC(N)=O 308042807 572503068 /nfs/dbraw/zinc/50/30/68/572503068.db2.gz CIQXDRGEFQKQKP-FNORWQNLSA-N 0 0 185.223 0.761 10 0 ACAERN COCc1nnc(CNC2CC2)s1 84119263 572502633 /nfs/dbraw/zinc/50/26/33/572502633.db2.gz FMFYCKFBZCGVOK-UHFFFAOYSA-N 0 0 199.279 0.937 10 0 ACAERN C[NH2+][C@@H](CO[C@@H](C)C(C)C)C(=O)[O-] 87470114 572502736 /nfs/dbraw/zinc/50/27/36/572502736.db2.gz XKQFTSMSFIDQTH-YUMQZZPRSA-N 0 0 189.255 0.720 10 0 ACAERN COCCNCc1nnc(C)s1 84119596 572502742 /nfs/dbraw/zinc/50/27/42/572502742.db2.gz SDNKWRLWMPFGLK-UHFFFAOYSA-N 0 0 187.268 0.583 10 0 ACAERN CCOC(=O)c1cnc(C=O)c(C)n1 238271974 572502751 /nfs/dbraw/zinc/50/27/51/572502751.db2.gz ZQFYNSXHIWXOBB-UHFFFAOYSA-N 0 0 194.190 0.774 10 0 ACAERN COC(=O)[C@H](N)CO[C@@H](C)C(C)C 87470044 572502799 /nfs/dbraw/zinc/50/27/99/572502799.db2.gz PXWFYBCHUOMHPP-JGVFFNPUSA-N 0 0 189.255 0.548 10 0 ACAERN CNC(=O)CCNc1ccncn1 44995867 572502856 /nfs/dbraw/zinc/50/28/56/572502856.db2.gz DNLVUHKGKOTLOD-UHFFFAOYSA-N 0 0 180.211 0.025 10 0 ACAERN CC(C)NC(=O)CC1(CO)CC1 308041822 572502908 /nfs/dbraw/zinc/50/29/08/572502908.db2.gz NQOUFDNGLPADDV-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN Cc1cc(CN2CN=NC2=S)on1 45005081 572502911 /nfs/dbraw/zinc/50/29/11/572502911.db2.gz PUGALOMWZIFGBO-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN Cc1nccc(CN2CCC(=O)C2)n1 44994722 572502926 /nfs/dbraw/zinc/50/29/26/572502926.db2.gz CTFGGNZVLGXZLT-UHFFFAOYSA-N 0 0 191.234 0.560 10 0 ACAERN CC(C)[C@H](C)OC[C@@](C)([NH3+])C(=O)[O-] 87470100 572502927 /nfs/dbraw/zinc/50/29/27/572502927.db2.gz DHPGYAGLVLMZRD-IONNQARKSA-N 0 0 189.255 0.850 10 0 ACAERN CCOC(=O)/C=C/C(=O)NC(C)C 308042223 572502928 /nfs/dbraw/zinc/50/29/28/572502928.db2.gz BUHBTMLDEMZLSO-AATRIKPKSA-N 0 0 185.223 0.630 10 0 ACAERN CC(C)[C@@H](C)OCC[C@@H]([NH3+])C(=O)[O-] 87470287 572502948 /nfs/dbraw/zinc/50/29/48/572502948.db2.gz NKZMOHBXAXQQLX-HTQZYQBOSA-N 0 0 189.255 0.850 10 0 ACAERN CNC(=O)CCn1cc[nH]c1=S 45004894 572502952 /nfs/dbraw/zinc/50/29/52/572502952.db2.gz QKHPEPWLDUQVTR-UHFFFAOYSA-N 0 0 185.252 0.682 10 0 ACAERN C[N@@H+]1CC[C@@H]2CC[C@H](O)[C@@H](C(=O)[O-])[C@@H]21 250639450 572503075 /nfs/dbraw/zinc/50/30/75/572503075.db2.gz STWGJIOOFDAIID-RBXMUDONSA-N 0 0 199.250 0.162 10 0 ACAERN Cc1noc(N[C@@H](C)CCO)n1 235097233 572503093 /nfs/dbraw/zinc/50/30/93/572503093.db2.gz PLNGMQURWIGTBQ-YFKPBYRVSA-N 0 0 171.200 0.561 10 0 ACAERN CC(C)[C@@H](C)OC[C@](C)([NH3+])C(=O)[O-] 87470097 572503757 /nfs/dbraw/zinc/50/37/57/572503757.db2.gz DHPGYAGLVLMZRD-APPZFPTMSA-N 0 0 189.255 0.850 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]2COC[C@@H]21 250636173 572503758 /nfs/dbraw/zinc/50/37/58/572503758.db2.gz SCHKAWZDYANBCM-FXQIFTODSA-N 0 0 185.223 0.038 10 0 ACAERN C[NH2+][C@H](CO[C@@H](C)C(C)C)C(=O)[O-] 87470116 572503180 /nfs/dbraw/zinc/50/31/80/572503180.db2.gz XKQFTSMSFIDQTH-JGVFFNPUSA-N 0 0 189.255 0.720 10 0 ACAERN COCC[C@H]([NH2+]C1CC1)C(=O)[O-] 62546436 572503225 /nfs/dbraw/zinc/50/32/25/572503225.db2.gz PIFADKZNCDDTOZ-ZETCQYMHSA-N 0 0 173.212 0.228 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]2COCC[C@H]21 250639971 572503239 /nfs/dbraw/zinc/50/32/39/572503239.db2.gz GYFLCLGVWIBNTG-DJLDLDEBSA-N 0 0 199.250 0.476 10 0 ACAERN COC(=O)[C@@H](N)CO[C@H](C)C(C)C 87470041 572503255 /nfs/dbraw/zinc/50/32/55/572503255.db2.gz PXWFYBCHUOMHPP-SFYZADRCSA-N 0 0 189.255 0.548 10 0 ACAERN Cc1cccc([C@@H]2COCCN2N)n1 74248058 572503278 /nfs/dbraw/zinc/50/32/78/572503278.db2.gz MBJMMMMSYKKRPH-JTQLQIEISA-N 0 0 193.250 0.637 10 0 ACAERN [NH3+][C@@H](CCOCC1CC1)C(=O)[O-] 62545392 572503446 /nfs/dbraw/zinc/50/34/46/572503446.db2.gz KJSOOAAFTWXFLV-ZETCQYMHSA-N 0 0 173.212 0.215 10 0 ACAERN CC(=CC(=O)[O-])NC(=[NH2+])CF 307778057 572503530 /nfs/dbraw/zinc/50/35/30/572503530.db2.gz SKWGAXVJXXXKJU-RQOWECAXSA-N 0 0 160.148 0.511 10 0 ACAERN CC[NH2+][C@H](C)[C@H](C)OS(=O)(=O)[O-] 238271785 572503560 /nfs/dbraw/zinc/50/35/60/572503560.db2.gz DFMZRAGGCHIJAJ-RITPCOANSA-N 0 0 197.256 0.192 10 0 ACAERN CC(C)[C@@H](C)OCCC(N)=O 87469801 572503628 /nfs/dbraw/zinc/50/36/28/572503628.db2.gz RFVYGQQTMHLXOZ-SSDOTTSWSA-N 0 0 159.229 0.923 10 0 ACAERN C/C=C\C(=O)NC[C@H]1CC(=O)N(C)C1 687824568 572503656 /nfs/dbraw/zinc/50/36/56/572503656.db2.gz IYFXWNQRIWUYBY-TUUFMJSCSA-N 0 0 196.250 0.157 10 0 ACAERN COC(=O)[C@@H](N)CO[C@@H](C)C(C)C 87470042 572503732 /nfs/dbraw/zinc/50/37/32/572503732.db2.gz PXWFYBCHUOMHPP-YUMQZZPRSA-N 0 0 189.255 0.548 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]2COCC[C@@H]21 250639975 572503707 /nfs/dbraw/zinc/50/37/07/572503707.db2.gz GYFLCLGVWIBNTG-IWSPIJDZSA-N 0 0 199.250 0.476 10 0 ACAERN Cc1cc(CN2CCC(=O)C2=O)on1 44994744 572503718 /nfs/dbraw/zinc/50/37/18/572503718.db2.gz LHYDXLURAZGYRZ-UHFFFAOYSA-N 0 0 194.190 0.284 10 0 ACAERN C[N@@H+]1CC[C@H](CCO)C[C@H]1C(=O)[O-] 250638093 572503842 /nfs/dbraw/zinc/50/38/42/572503842.db2.gz SLIIKCRFIBDLDQ-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](SCc1ccno1)C(N)=O 308041983 572503776 /nfs/dbraw/zinc/50/37/76/572503776.db2.gz NUISGEJQZAAMED-RXMQYKEDSA-N 0 0 186.236 0.782 10 0 ACAERN C[N@@H+]1CC[C@@H]2CC[C@H](O)[C@@H](C(=O)[O-])[C@H]21 250639447 572503968 /nfs/dbraw/zinc/50/39/68/572503968.db2.gz STWGJIOOFDAIID-MAUMQABQSA-N 0 0 199.250 0.162 10 0 ACAERN C[N@@H+]1CC[C@@H]2CC[C@H](O)[C@H](C(=O)[O-])[C@H]21 250639443 572503985 /nfs/dbraw/zinc/50/39/85/572503985.db2.gz STWGJIOOFDAIID-JBDRJPRFSA-N 0 0 199.250 0.162 10 0 ACAERN COCc1sc(=NN)[nH]c1C 45042023 572504135 /nfs/dbraw/zinc/50/41/35/572504135.db2.gz GTSPHBRJIFZLJT-UHFFFAOYSA-N 0 0 173.241 0.884 10 0 ACAERN Nc1c[nH]c(CN2CCC(=O)CC2)c1 74247987 572504147 /nfs/dbraw/zinc/50/41/47/572504147.db2.gz BKEZXAMJSHACEQ-UHFFFAOYSA-N 0 0 193.250 0.762 10 0 ACAERN CC(C)[C@H](C)OCCC(N)=O 87469802 572504282 /nfs/dbraw/zinc/50/42/82/572504282.db2.gz RFVYGQQTMHLXOZ-ZETCQYMHSA-N 0 0 159.229 0.923 10 0 ACAERN CN[C@@H](C)c1nnc(COC)s1 84119744 572504309 /nfs/dbraw/zinc/50/43/09/572504309.db2.gz UTWMYIPOSSQTDT-YFKPBYRVSA-N 0 0 187.268 0.965 10 0 ACAERN CC[C@H](C)OCC[C@H]([NH2+]C)C(=O)[O-] 62595407 572504314 /nfs/dbraw/zinc/50/43/14/572504314.db2.gz BIEQTXLAWPZXGV-YUMQZZPRSA-N 0 0 189.255 0.864 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]2COC[C@H]21 250636171 572504447 /nfs/dbraw/zinc/50/44/47/572504447.db2.gz SCHKAWZDYANBCM-BIIVOSGPSA-N 0 0 185.223 0.038 10 0 ACAERN CNC(=O)CCNc1cc[nH+]cc1 44996033 572504598 /nfs/dbraw/zinc/50/45/98/572504598.db2.gz UEPRQTCYJDSYDP-UHFFFAOYSA-N 0 0 179.223 0.630 10 0 ACAERN C/C=C/C(=O)NC[C@H]1CC(=O)N(C)C1 687824566 572504593 /nfs/dbraw/zinc/50/45/93/572504593.db2.gz IYFXWNQRIWUYBY-MPJRPATESA-N 0 0 196.250 0.157 10 0 ACAERN C[N@@H+]1CC[C@@H](CCO)C[C@H]1C(=O)[O-] 250638094 572504620 /nfs/dbraw/zinc/50/46/20/572504620.db2.gz SLIIKCRFIBDLDQ-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN CCCCNS(=O)(=O)[C@@H](C)CO 84152209 572506582 /nfs/dbraw/zinc/50/65/82/572506582.db2.gz ZQUXREUBWZGMQR-ZETCQYMHSA-N 0 0 195.284 0.087 10 0 ACAERN Cc1cc(CN2C(=O)C=CC2=O)on1 44995152 572504802 /nfs/dbraw/zinc/50/48/02/572504802.db2.gz CMMNYAWTHQUAEO-UHFFFAOYSA-N 0 0 192.174 0.408 10 0 ACAERN Cc1noc(CN2CN=NC2=S)n1 45005059 572504874 /nfs/dbraw/zinc/50/48/74/572504874.db2.gz KCXLYKQHXOTTTD-UHFFFAOYSA-N 0 0 197.223 0.307 10 0 ACAERN CCOC(=O)NCNC(=O)C(C)C 238275303 572504913 /nfs/dbraw/zinc/50/49/13/572504913.db2.gz QEZFBZYUEJAEOA-UHFFFAOYSA-N 0 0 188.227 0.462 10 0 ACAERN COCC[C@@]1(C)CC(=O)NC1=O 45019030 572504928 /nfs/dbraw/zinc/50/49/28/572504928.db2.gz LHSIORZQLSMSIN-QMMMGPOBSA-N 0 0 171.196 0.076 10 0 ACAERN CCCOC(=O)c1ccc[nH]c1=O 84147698 572505018 /nfs/dbraw/zinc/50/50/18/572505018.db2.gz LFQILJSGNDIYJW-UHFFFAOYSA-N 0 0 181.191 0.942 10 0 ACAERN CCOC(=N)/C(=C\N)C(=O)OCC 238276364 572505169 /nfs/dbraw/zinc/50/51/69/572505169.db2.gz HPPZOXILWXZCFB-FEGZXCSJSA-N 0 0 186.211 0.406 10 0 ACAERN CCOCCOn1ccnc1C=O 238277716 572505263 /nfs/dbraw/zinc/50/52/63/572505263.db2.gz MVIRKYCZPQNZDS-UHFFFAOYSA-N 0 0 184.195 0.161 10 0 ACAERN CC[C@@H](C(N)=O)[C@@H](CC)C(N)=O 238276595 572505285 /nfs/dbraw/zinc/50/52/85/572505285.db2.gz QRAJPMAMBZVKDS-PHDIDXHHSA-N 0 0 172.228 0.009 10 0 ACAERN C[C@H](O)/C=C\C=C\[C@H](C)O 307782953 572505332 /nfs/dbraw/zinc/50/53/32/572505332.db2.gz DYBGHWQPPKPYIR-CXGMEMJFSA-N 0 0 142.198 0.860 10 0 ACAERN CCO[C@@](C)(CC)[C@H](N)C(=O)OC 238276331 572505379 /nfs/dbraw/zinc/50/53/79/572505379.db2.gz QWPRLONCYOUTNI-APPZFPTMSA-N 0 0 189.255 0.692 10 0 ACAERN CC[N@H+](C)[C@@](C)(CCOC)C(=O)[O-] 45024390 572505383 /nfs/dbraw/zinc/50/53/83/572505383.db2.gz IWRSKRIHNRWTNU-VIFPVBQESA-N 0 0 189.255 0.818 10 0 ACAERN CC[C@@H](C)N(C)S(=O)(=O)CCO 84151518 572506412 /nfs/dbraw/zinc/50/64/12/572506412.db2.gz GMRIGHLYDIUDSG-SSDOTTSWSA-N 0 0 195.284 0.039 10 0 ACAERN CC[C@](C)(CCO)C(=O)OC 238276880 572505762 /nfs/dbraw/zinc/50/57/62/572505762.db2.gz ONXHGXNVFTZRCL-MRVPVSSYSA-N 0 0 160.213 0.958 10 0 ACAERN CCC[C@@H]1C[C@]1(NC=O)C(=O)OCC 238276225 572505767 /nfs/dbraw/zinc/50/57/67/572505767.db2.gz PIYLNRKEVTZECN-PSASIEDQSA-N 0 0 199.250 0.854 10 0 ACAERN CCO[C@@](C)(CC)[C@@H](N)C(=O)OC 238276309 572505830 /nfs/dbraw/zinc/50/58/30/572505830.db2.gz QWPRLONCYOUTNI-CBAPKCEASA-N 0 0 189.255 0.692 10 0 ACAERN CC(=O)NC(=O)c1cscn1 62660412 572505872 /nfs/dbraw/zinc/50/58/72/572505872.db2.gz OMRDBHHGMAMVBH-UHFFFAOYSA-N 0 0 170.193 0.419 10 0 ACAERN CC[C@@H](O)[C@@H](C(C)=O)C(=O)OC 238273677 572505980 /nfs/dbraw/zinc/50/59/80/572505980.db2.gz TWMQFRYYRHAISD-RNFRBKRXSA-N 0 0 174.196 0.136 10 0 ACAERN CC[C@@H](O)[C@@](C)(NC(C)=O)C(C)=O 238277495 572505991 /nfs/dbraw/zinc/50/59/91/572505991.db2.gz ZDCSAMVPUGZKGZ-BDAKNGLRSA-N 0 0 187.239 0.241 10 0 ACAERN C/C=C\CN1CC(OC)C1 307782065 572506034 /nfs/dbraw/zinc/50/60/34/572506034.db2.gz LAZLPJSTUHNCHB-ARJAWSKDSA-N 0 0 141.214 0.893 10 0 ACAERN CCC[C@@H]1C[C@H](COC)NC1=O 238275571 572506046 /nfs/dbraw/zinc/50/60/46/572506046.db2.gz DTURARGOBNTBSD-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN CCOC(=O)NCS(=O)(=O)CC 238275483 572506436 /nfs/dbraw/zinc/50/64/36/572506436.db2.gz ACKPAUSYECUGAE-UHFFFAOYSA-N 0 0 195.240 0.125 10 0 ACAERN CCOC(=O)c1cnn(CC)n1 238276393 572506079 /nfs/dbraw/zinc/50/60/79/572506079.db2.gz BSKNHWQZMRRGJV-UHFFFAOYSA-N 0 0 169.184 0.475 10 0 ACAERN COCCONC/C=C\Cl 307782945 572506124 /nfs/dbraw/zinc/50/61/24/572506124.db2.gz DVVILGXQWYIERF-IHWYPQMZSA-N 0 0 165.620 0.907 10 0 ACAERN CC[C@](C)(CC(N)=O)C(=O)OC 238276266 572506138 /nfs/dbraw/zinc/50/61/38/572506138.db2.gz DJSFWPBHNPUKTP-MRVPVSSYSA-N 0 0 173.212 0.451 10 0 ACAERN CCC[C@H]1C(=O)OCCN1CCO 238276435 572506210 /nfs/dbraw/zinc/50/62/10/572506210.db2.gz FYHPPSYBQRJOAG-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN NC(=O)Cc1ncc2sccc2n1 74248333 572506218 /nfs/dbraw/zinc/50/62/18/572506218.db2.gz PMHVEZKRHPJXIM-UHFFFAOYSA-N 0 0 193.231 0.719 10 0 ACAERN CC[C@@H](O)[C@@](O)(CC)CCCO 238277738 572506239 /nfs/dbraw/zinc/50/62/39/572506239.db2.gz QSFHZLNTHMLDKX-RKDXNWHRSA-N 0 0 176.256 0.671 10 0 ACAERN CN(Cc1ccco1)[C@@H](C[NH3+])C(=O)[O-] 84179702 572506247 /nfs/dbraw/zinc/50/62/47/572506247.db2.gz YGRZOGIFHZDHSP-QMMMGPOBSA-N 0 0 198.222 0.123 10 0 ACAERN CC[C@H](C)[C@](C)(O)C[C@@H](O)CO 238276560 572506338 /nfs/dbraw/zinc/50/63/38/572506338.db2.gz GJYGDHIJFBACSG-DJLDLDEBSA-N 0 0 176.256 0.527 10 0 ACAERN CCCCN(C)S(=O)(=O)CCO 84151146 572506369 /nfs/dbraw/zinc/50/63/69/572506369.db2.gz HWSDRXRLJOCGQA-UHFFFAOYSA-N 0 0 195.284 0.040 10 0 ACAERN C/C=C/CS(=O)(=O)[C@H](C)CCO 308043002 572506376 /nfs/dbraw/zinc/50/63/76/572506376.db2.gz OCVBZNCSMJJCHS-MPJRPATESA-N 0 0 192.280 0.748 10 0 ACAERN CC(C)(Nc1ccc(N)nc1)C(N)=O 45106147 572506405 /nfs/dbraw/zinc/50/64/05/572506405.db2.gz XGBHRIIJYFEVAF-UHFFFAOYSA-N 0 0 194.238 0.340 10 0 ACAERN CCOCCOc1nsnc1N 238277644 572506527 /nfs/dbraw/zinc/50/65/27/572506527.db2.gz WCACAFBLRDGZQZ-UHFFFAOYSA-N 0 0 189.240 0.536 10 0 ACAERN CCOC(=N)CNC(=O)CC 238277406 572506578 /nfs/dbraw/zinc/50/65/78/572506578.db2.gz UDXNNRDEIGQPMY-UHFFFAOYSA-N 0 0 158.201 0.526 10 0 ACAERN CCOC(=O)NOC(C)(C)CO 238277796 572506566 /nfs/dbraw/zinc/50/65/66/572506566.db2.gz POJNECQWSOUUBS-UHFFFAOYSA-N 0 0 177.200 0.435 10 0 ACAERN C/C=C/CS(=O)(=O)[C@@H](C)CCO 308043003 572506644 /nfs/dbraw/zinc/50/66/44/572506644.db2.gz OCVBZNCSMJJCHS-RTMURIBGSA-N 0 0 192.280 0.748 10 0 ACAERN CCOCCOc1cnc(N)nc1 238277564 572506656 /nfs/dbraw/zinc/50/66/56/572506656.db2.gz VYKOBJNDSFNKGG-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN FC(F)(F)OCCn1cncn1 84178714 572506718 /nfs/dbraw/zinc/50/67/18/572506718.db2.gz KRIQNGVJNCXJEN-UHFFFAOYSA-N 0 0 181.117 0.815 10 0 ACAERN CCc1nc(CCO)ncc1CO 238276846 572506818 /nfs/dbraw/zinc/50/68/18/572506818.db2.gz QNUJFLTUAYPOGP-UHFFFAOYSA-N 0 0 182.223 0.066 10 0 ACAERN C/C=C\CS(=O)(=O)[C@@H](C)CCO 308043005 572506842 /nfs/dbraw/zinc/50/68/42/572506842.db2.gz OCVBZNCSMJJCHS-VEMNSZJBSA-N 0 0 192.280 0.748 10 0 ACAERN CC[C@H](C)N(C)S(=O)(=O)CCO 84151519 572507126 /nfs/dbraw/zinc/50/71/26/572507126.db2.gz GMRIGHLYDIUDSG-ZETCQYMHSA-N 0 0 195.284 0.039 10 0 ACAERN CCO[C@@](C)(O)CCCCO 238276588 572506918 /nfs/dbraw/zinc/50/69/18/572506918.db2.gz DSZNFUQUKQQHEL-MRVPVSSYSA-N 0 0 162.229 0.894 10 0 ACAERN CN(Cc1ccco1)[C@H](C[NH3+])C(=O)[O-] 84179704 572507043 /nfs/dbraw/zinc/50/70/43/572507043.db2.gz YGRZOGIFHZDHSP-MRVPVSSYSA-N 0 0 198.222 0.123 10 0 ACAERN COC(=O)[C@H](NC1CC(O)C1)C1CC1 234549577 572509268 /nfs/dbraw/zinc/50/92/68/572509268.db2.gz SYHWPKCXFZVSAV-AMDVSUOASA-N 0 0 199.250 0.051 10 0 ACAERN CN1C=[NH+][C@@H]2C[C@H](CC(=O)[O-])CC[C@@H]21 250644389 572508530 /nfs/dbraw/zinc/50/85/30/572508530.db2.gz UVENZVJBLLQMBR-HLTSFMKQSA-N 0 0 196.250 0.972 10 0 ACAERN NCc1ncc(-c2ccns2)nn1 74248309 572507309 /nfs/dbraw/zinc/50/73/09/572507309.db2.gz LGZRXOVXGRCQFA-UHFFFAOYSA-N 0 0 193.235 0.454 10 0 ACAERN CN(CC(N)=S)CC(F)F 45063040 572507429 /nfs/dbraw/zinc/50/74/29/572507429.db2.gz BIBMMIKXIOHJSL-UHFFFAOYSA-N 0 0 168.212 0.469 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])C[C@@H]2C[C@@H]2C1 250643382 572507492 /nfs/dbraw/zinc/50/74/92/572507492.db2.gz ILYIXKHWPJYZQU-CNYLLVADSA-N 0 0 141.170 0.198 10 0 ACAERN CCN(C)S(=O)(=O)CCCCO 84151327 572507511 /nfs/dbraw/zinc/50/75/11/572507511.db2.gz XLJFMMCTFPDXOV-UHFFFAOYSA-N 0 0 195.284 0.040 10 0 ACAERN OC1CN(CCOC(F)(F)F)C1 84178568 572507526 /nfs/dbraw/zinc/50/75/26/572507526.db2.gz GZFSYRYXSWVPMI-UHFFFAOYSA-N 0 0 185.145 0.199 10 0 ACAERN CCCN(CC)S(=O)(=O)CCO 84151446 572507663 /nfs/dbraw/zinc/50/76/63/572507663.db2.gz PFNJYXRJFDYHCZ-UHFFFAOYSA-N 0 0 195.284 0.040 10 0 ACAERN O=C([O-])C[NH2+]CCOC(F)(F)F 84178380 572507706 /nfs/dbraw/zinc/50/77/06/572507706.db2.gz NONWGVICDNUHEM-UHFFFAOYSA-N 0 0 187.117 0.197 10 0 ACAERN O=C1CCCN1C(=O)c1cscn1 62660400 572507751 /nfs/dbraw/zinc/50/77/51/572507751.db2.gz USXNINPPBZHTMO-UHFFFAOYSA-N 0 0 196.231 0.906 10 0 ACAERN CO[C@@H](C)CNc1nnc(N)o1 234757052 572507840 /nfs/dbraw/zinc/50/78/40/572507840.db2.gz PZRUVYVZLXZTKY-BYPYZUCNSA-N 0 0 172.188 0.099 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]([N@@H+]2CC[C@@H](O)C2)C1 250643877 572507858 /nfs/dbraw/zinc/50/78/58/572507858.db2.gz IQSCZMHITSWDER-HRDYMLBCSA-N 0 0 199.250 0.306 10 0 ACAERN CCCCn1c(C)nc(N)c1C(N)=O 238275568 572507876 /nfs/dbraw/zinc/50/78/76/572507876.db2.gz QAWUZZJMCKJAFT-UHFFFAOYSA-N 0 0 196.254 0.673 10 0 ACAERN CC[C@H](C)[C@@](O)(C(=O)OC)[C@@H](C)O 238276744 572507929 /nfs/dbraw/zinc/50/79/29/572507929.db2.gz JBWFCSTYAKIGLM-OOZYFLPDSA-N 0 0 190.239 0.317 10 0 ACAERN O=C1NCCN1C(=O)c1cscn1 62660392 572507931 /nfs/dbraw/zinc/50/79/31/572507931.db2.gz MWMZIBNYPFIINN-UHFFFAOYSA-N 0 0 197.219 0.309 10 0 ACAERN C[C@@]1(O)C[C@H]2C=C[C@@H]1CC2=O 45071901 572507957 /nfs/dbraw/zinc/50/79/57/572507957.db2.gz IUZSAIYLGRLJCW-ZXFLCMHBSA-N 0 0 152.193 0.903 10 0 ACAERN CC[C@@H](O)[C@@H](N)C(=O)OC(C)(C)C 238275182 572507958 /nfs/dbraw/zinc/50/79/58/572507958.db2.gz CGNSPSAUIZEDAM-RNFRBKRXSA-N 0 0 189.255 0.426 10 0 ACAERN CCOC(=O)NCOCOC 238275389 572508039 /nfs/dbraw/zinc/50/80/39/572508039.db2.gz FYVLDDZNDWRTRQ-UHFFFAOYSA-N 0 0 163.173 0.311 10 0 ACAERN CCN(C(C)C)S(=O)(=O)CCO 84151420 572508045 /nfs/dbraw/zinc/50/80/45/572508045.db2.gz OFTZMMBVPRIFBV-UHFFFAOYSA-N 0 0 195.284 0.039 10 0 ACAERN CCOc1ccc(C(=O)OC)[nH]c1=O 238276479 572508084 /nfs/dbraw/zinc/50/80/84/572508084.db2.gz WQTCGOGVCGVNAX-UHFFFAOYSA-N 0 0 197.190 0.560 10 0 ACAERN Nn1c2c([nH]c1=O)-c1ccsc1C2 74248323 572508127 /nfs/dbraw/zinc/50/81/27/572508127.db2.gz ONHHQOIQELCXMU-UHFFFAOYSA-N 0 0 193.231 0.523 10 0 ACAERN Cc1ncc(-c2cnnc(N)n2)s1 74248304 572508202 /nfs/dbraw/zinc/50/82/02/572508202.db2.gz VQBDSXCFIZDWAJ-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN CCn1cc([C@@H]2C[C@@H](O)CO2)nn1 714465969 572508292 /nfs/dbraw/zinc/50/82/92/572508292.db2.gz HAKQTXSBRDRMBR-SVRRBLITSA-N 0 0 183.211 0.120 10 0 ACAERN CN(Cc1ccoc1)[C@@H](C[NH3+])C(=O)[O-] 84179886 572508298 /nfs/dbraw/zinc/50/82/98/572508298.db2.gz RELGQNRPPDLIJT-QMMMGPOBSA-N 0 0 198.222 0.123 10 0 ACAERN C[N@@H+]1CCC[C@@H]1C[C@H](CO)C(=O)[O-] 250634346 572508352 /nfs/dbraw/zinc/50/83/52/572508352.db2.gz RTUJIVZPAHAMLQ-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN CC[C@H](C)NS(=O)(=O)[C@H](C)CO 84151947 572508396 /nfs/dbraw/zinc/50/83/96/572508396.db2.gz DKPCWVPYHQIXRB-NKWVEPMBSA-N 0 0 195.284 0.085 10 0 ACAERN CCn1cc([C@H]2C[C@H](O)CO2)nn1 714465966 572508400 /nfs/dbraw/zinc/50/84/00/572508400.db2.gz HAKQTXSBRDRMBR-POYBYMJQSA-N 0 0 183.211 0.120 10 0 ACAERN CCCN(C)S(=O)(=O)[C@H](C)CO 84151483 572508408 /nfs/dbraw/zinc/50/84/08/572508408.db2.gz QRSHARNPTXZGSN-SSDOTTSWSA-N 0 0 195.284 0.039 10 0 ACAERN Cc1nsnc1-c1ncncc1N 74248301 572508454 /nfs/dbraw/zinc/50/84/54/572508454.db2.gz ROXGXCKOKTXSMT-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Cc1cnc(-c2cnnc(N)n2)s1 74248303 572508482 /nfs/dbraw/zinc/50/84/82/572508482.db2.gz KWFYTKXVHNIYQZ-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]([N@@H+]2CC[C@@H](O)C2)C1 250643879 572508483 /nfs/dbraw/zinc/50/84/83/572508483.db2.gz IQSCZMHITSWDER-IWSPIJDZSA-N 0 0 199.250 0.306 10 0 ACAERN Cc1nnsc1-c1cnncc1N 74248298 572508518 /nfs/dbraw/zinc/50/85/18/572508518.db2.gz DIFNJNDDNDNJFU-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN C[N@@H+]1CCC[C@H]1C[C@H](CO)C(=O)[O-] 250634347 572508544 /nfs/dbraw/zinc/50/85/44/572508544.db2.gz RTUJIVZPAHAMLQ-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@H]1CCO[C@@H]1OCCO 196485506 572508557 /nfs/dbraw/zinc/50/85/57/572508557.db2.gz HWHCRSJNYAETLO-NKWVEPMBSA-N 0 0 146.186 0.378 10 0 ACAERN CC[C@@H](O)[C@H](C)COC(C)=O 238278415 572508568 /nfs/dbraw/zinc/50/85/68/572508568.db2.gz RWQUYONZKXJUDJ-HTRCEHHLSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)c1ccc(CCCO)[nH]1 308047616 572510197 /nfs/dbraw/zinc/51/01/97/572510197.db2.gz IOKUXPPKJYRKTR-UHFFFAOYSA-N 0 0 183.207 0.726 10 0 ACAERN CN1C=[NH+][C@@H]2C[C@H](CC(=O)[O-])CC[C@H]21 250644392 572508640 /nfs/dbraw/zinc/50/86/40/572508640.db2.gz UVENZVJBLLQMBR-IWSPIJDZSA-N 0 0 196.250 0.972 10 0 ACAERN CCn1ccnc1[C@@H](O)c1cc[nH]n1 62779861 572508663 /nfs/dbraw/zinc/50/86/63/572508663.db2.gz JRCCXMMPSRLEND-QMMMGPOBSA-N 0 0 192.222 0.708 10 0 ACAERN CCOC(=O)[C@](C)(CC)C(N)=O 238278205 572508730 /nfs/dbraw/zinc/50/87/30/572508730.db2.gz ANGLGFRPBWXPQO-MRVPVSSYSA-N 0 0 173.212 0.451 10 0 ACAERN Cn1c(-n2ccnc2)cnc1C(=O)[O-] 74270800 572510426 /nfs/dbraw/zinc/51/04/26/572510426.db2.gz KKRKYSSZSYMRNM-UHFFFAOYSA-N 0 0 192.178 0.304 10 0 ACAERN C/C=C\CS(=O)(=O)[C@H](C)CCO 308043004 572508776 /nfs/dbraw/zinc/50/87/76/572508776.db2.gz OCVBZNCSMJJCHS-TUUFMJSCSA-N 0 0 192.280 0.748 10 0 ACAERN CC(C)(Nc1cccc(N)c1)C(N)=O 45106309 572508784 /nfs/dbraw/zinc/50/87/84/572508784.db2.gz UPFZUQYAFZRQAM-UHFFFAOYSA-N 0 0 193.250 0.945 10 0 ACAERN CC(C)(Nc1cccc(F)n1)C(N)=O 45112782 572508793 /nfs/dbraw/zinc/50/87/93/572508793.db2.gz UPIASRBRNFPUJZ-UHFFFAOYSA-N 0 0 197.213 0.897 10 0 ACAERN CC[C@@H]1C[C@@H](C(C)=O)N(CCO)C1=O 238278403 572510332 /nfs/dbraw/zinc/51/03/32/572510332.db2.gz PVNUMVBRJBDCAH-BDAKNGLRSA-N 0 0 199.250 0.195 10 0 ACAERN C[C@@H]1CCO[C@H]1OCCO 196485512 572508849 /nfs/dbraw/zinc/50/88/49/572508849.db2.gz HWHCRSJNYAETLO-RQJHMYQMSA-N 0 0 146.186 0.378 10 0 ACAERN CCC[C@H]1CNC(=O)[C@@H]1C(=O)OCC 238279040 572508992 /nfs/dbraw/zinc/50/89/92/572508992.db2.gz ZOFXGDLXLNQKOZ-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN CCOC(=N)CCOCCO 238277253 572509003 /nfs/dbraw/zinc/50/90/03/572509003.db2.gz UROBPGXLBWXHSW-UHFFFAOYSA-N 0 0 161.201 0.399 10 0 ACAERN CCn1cc([C@@H]2C[C@H](O)CO2)nn1 714465970 572509023 /nfs/dbraw/zinc/50/90/23/572509023.db2.gz HAKQTXSBRDRMBR-XPUUQOCRSA-N 0 0 183.211 0.120 10 0 ACAERN CC(C)(Nc1ccccc1N)C(N)=O 45106299 572509039 /nfs/dbraw/zinc/50/90/39/572509039.db2.gz VSTNHEMYHXVEPG-UHFFFAOYSA-N 0 0 193.250 0.945 10 0 ACAERN Cc1c(N)cccc1N(C)CC(N)=O 62724640 572509055 /nfs/dbraw/zinc/50/90/55/572509055.db2.gz MQYDRDKIOOVHFW-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN CCOC(=O)NO[C@@H](CC)CO 238277955 572509067 /nfs/dbraw/zinc/50/90/67/572509067.db2.gz GHJSPKYNUZWHCV-LURJTMIESA-N 0 0 177.200 0.435 10 0 ACAERN CC[C@@H](C)NS(=O)(=O)[C@@H](C)CO 84151944 572509073 /nfs/dbraw/zinc/50/90/73/572509073.db2.gz DKPCWVPYHQIXRB-RQJHMYQMSA-N 0 0 195.284 0.085 10 0 ACAERN CCOC(=O)[C@](C)(CO)[C@H](C)OC 238278881 572509077 /nfs/dbraw/zinc/50/90/77/572509077.db2.gz OSICBKYMOFUYNH-IONNQARKSA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)NO[C@H](CC)CO 238278025 572509079 /nfs/dbraw/zinc/50/90/79/572509079.db2.gz GHJSPKYNUZWHCV-ZCFIWIBFSA-N 0 0 177.200 0.435 10 0 ACAERN CCN(CC)S(=O)(=O)[C@H](C)CO 84151062 572509080 /nfs/dbraw/zinc/50/90/80/572509080.db2.gz JEAUYLNQPBKMCU-SSDOTTSWSA-N 0 0 195.284 0.039 10 0 ACAERN CCCN(C)S(=O)(=O)CCCO 84151464 572509133 /nfs/dbraw/zinc/50/91/33/572509133.db2.gz ITQPEOFEHOFVAA-UHFFFAOYSA-N 0 0 195.284 0.040 10 0 ACAERN CC[C@H](CC(=O)[O-])[NH+](C)C 62749842 572509153 /nfs/dbraw/zinc/50/91/53/572509153.db2.gz DTRROSDQTBXJMG-ZCFIWIBFSA-N 0 0 145.202 0.801 10 0 ACAERN CC(C)NS(=O)(=O)CCCCO 84151859 572509155 /nfs/dbraw/zinc/50/91/55/572509155.db2.gz DGUHOPWCLHMYIN-UHFFFAOYSA-N 0 0 195.284 0.087 10 0 ACAERN CCN(CC)S(=O)(=O)[C@@H](C)CO 84151061 572509198 /nfs/dbraw/zinc/50/91/98/572509198.db2.gz JEAUYLNQPBKMCU-ZETCQYMHSA-N 0 0 195.284 0.039 10 0 ACAERN CC/C(=C\CN1CC[NH2+]CC1)C(=O)[O-] 84211212 572509201 /nfs/dbraw/zinc/50/92/01/572509201.db2.gz COJCNNNEEWZRGY-YCRREMRBSA-N 0 0 198.266 0.313 10 0 ACAERN CCCN(C)S(=O)(=O)[C@@H](C)CO 84151482 572509311 /nfs/dbraw/zinc/50/93/11/572509311.db2.gz QRSHARNPTXZGSN-ZETCQYMHSA-N 0 0 195.284 0.039 10 0 ACAERN CCCCNS(=O)(=O)[C@H](C)CO 84152210 572509331 /nfs/dbraw/zinc/50/93/31/572509331.db2.gz ZQUXREUBWZGMQR-SSDOTTSWSA-N 0 0 195.284 0.087 10 0 ACAERN CCOC(=O)NO[C@H](C)CO 238278011 572509332 /nfs/dbraw/zinc/50/93/32/572509332.db2.gz DCIRAJPNLWPTLP-RXMQYKEDSA-N 0 0 163.173 0.045 10 0 ACAERN CC[C@@H](C)NS(=O)(=O)[C@H](C)CO 84151946 572509370 /nfs/dbraw/zinc/50/93/70/572509370.db2.gz DKPCWVPYHQIXRB-RNFRBKRXSA-N 0 0 195.284 0.085 10 0 ACAERN Nc1nonc1-c1ccn2c1OCC2 74270886 572509372 /nfs/dbraw/zinc/50/93/72/572509372.db2.gz HMSBHORXDHFHEA-UHFFFAOYSA-N 0 0 192.178 0.513 10 0 ACAERN CC(C)N(C)S(=O)(=O)CCCO 84151166 572509373 /nfs/dbraw/zinc/50/93/73/572509373.db2.gz GEHJWTYIZQDRGE-UHFFFAOYSA-N 0 0 195.284 0.039 10 0 ACAERN CC[C@@H](COC(C)=O)NC(C)=O 238277061 572509384 /nfs/dbraw/zinc/50/93/84/572509384.db2.gz JLBFYFXTTKSEEV-QMMMGPOBSA-N 0 0 173.212 0.464 10 0 ACAERN Cc1cc2c(cn1)C[NH2+]C[C@@H]2C(=O)[O-] 74270428 572509400 /nfs/dbraw/zinc/50/94/00/572509400.db2.gz XEWVVTUVGWFIAQ-VIFPVBQESA-N 0 0 192.218 0.661 10 0 ACAERN CCOC(=O)NO[C@](C)(CC)CO 238278035 572509528 /nfs/dbraw/zinc/50/95/28/572509528.db2.gz CMXMUPHRKTWFLY-MRVPVSSYSA-N 0 0 191.227 0.825 10 0 ACAERN Cc1nnc(-c2nc(C)c(C=O)[nH]2)o1 74270870 572509556 /nfs/dbraw/zinc/50/95/56/572509556.db2.gz XMINAQRMSOINTG-UHFFFAOYSA-N 0 0 192.178 0.889 10 0 ACAERN CCC[C@H]1CNC(=O)[C@H]1C(=O)OCC 238279085 572509606 /nfs/dbraw/zinc/50/96/06/572509606.db2.gz ZOFXGDLXLNQKOZ-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN C[C@@H]1C[C@](O)(Cc2nncn2C)[C@@H]1C 689735350 572509648 /nfs/dbraw/zinc/50/96/48/572509648.db2.gz YYEZQJHEEPKPIZ-MRTMQBJTSA-N 0 0 195.266 0.765 10 0 ACAERN C[N@@H+]1C[C@@H]2COCC[C@H]2[C@@H](C(=O)[O-])C1 250635475 572509674 /nfs/dbraw/zinc/50/96/74/572509674.db2.gz RZVZUCAKFGEEDC-HLTSFMKQSA-N 0 0 199.250 0.285 10 0 ACAERN COC(=O)Cc1ccccc1CNO 234546723 572509701 /nfs/dbraw/zinc/50/97/01/572509701.db2.gz LKUUDVJAJCTFAJ-UHFFFAOYSA-N 0 0 195.218 0.881 10 0 ACAERN N[C@@H](CC(F)(F)F)c1nccnn1 74271113 572509706 /nfs/dbraw/zinc/50/97/06/572509706.db2.gz VGGRUZUZGUORRO-BYPYZUCNSA-N 0 0 192.144 0.824 10 0 ACAERN CC(C)(Nc1ncccc1N)C(N)=O 45106274 572509707 /nfs/dbraw/zinc/50/97/07/572509707.db2.gz YDKVESPTNVMLKK-UHFFFAOYSA-N 0 0 194.238 0.340 10 0 ACAERN C[C@H](CNC1=[NH+]CCS1)[NH+](C)C 45108720 572509721 /nfs/dbraw/zinc/50/97/21/572509721.db2.gz QJPKZQCNLZTRIZ-SSDOTTSWSA-N 0 0 187.312 0.629 10 0 ACAERN C[N@H+]1C[C@@H](C(=O)[O-])[C@@H]2CCOC[C@H]2C1 250635479 572509724 /nfs/dbraw/zinc/50/97/24/572509724.db2.gz RZVZUCAKFGEEDC-IWSPIJDZSA-N 0 0 199.250 0.285 10 0 ACAERN Cn1c(C=O)nc2cc(O)c(O)cc21 74270955 572509726 /nfs/dbraw/zinc/50/97/26/572509726.db2.gz QXSPATBTYKACLU-UHFFFAOYSA-N 0 0 192.174 0.797 10 0 ACAERN CC(C)(Nc1ccc(N)cn1)C(N)=O 45106295 572509747 /nfs/dbraw/zinc/50/97/47/572509747.db2.gz SPECRNRIKJAKLX-UHFFFAOYSA-N 0 0 194.238 0.340 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]1(O)Cc1nncn1C 689735348 572509775 /nfs/dbraw/zinc/50/97/75/572509775.db2.gz YYEZQJHEEPKPIZ-KHQFGBGNSA-N 0 0 195.266 0.765 10 0 ACAERN CCCCn1nnc(CO)c1CO 238278020 572509874 /nfs/dbraw/zinc/50/98/74/572509874.db2.gz PHZOVWCKUCZTRG-UHFFFAOYSA-N 0 0 185.227 0.063 10 0 ACAERN Cc1c(N)cccc1N[C@H](C)C(N)=O 62724691 572509973 /nfs/dbraw/zinc/50/99/73/572509973.db2.gz AUDDIRKMBGAYBT-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN C[C@H]1[C@H](C)C[C@]1(O)Cc1nncn1C 689735361 572510052 /nfs/dbraw/zinc/51/00/52/572510052.db2.gz YYEZQJHEEPKPIZ-WEDXCCLWSA-N 0 0 195.266 0.765 10 0 ACAERN Cc1[nH]c(-n2ccnc2)nc1C(=O)[O-] 74270802 572510070 /nfs/dbraw/zinc/51/00/70/572510070.db2.gz NKPJLXMDDVYRTO-UHFFFAOYSA-N 0 0 192.178 0.602 10 0 ACAERN Cc1cnc2c(c1)[C@H](C(=O)[O-])[NH2+]CC2 74270497 572510081 /nfs/dbraw/zinc/51/00/81/572510081.db2.gz UVTHPARLEHINJO-SECBINFHSA-N 0 0 192.218 0.661 10 0 ACAERN C[C@@H]1C[C@@](O)(Cc2nncn2C)[C@@H]1C 689735353 572510085 /nfs/dbraw/zinc/51/00/85/572510085.db2.gz YYEZQJHEEPKPIZ-NQMVMOMDSA-N 0 0 195.266 0.765 10 0 ACAERN Cc1nonc1-c1nc(C)c(C=O)[nH]1 74270872 572510103 /nfs/dbraw/zinc/51/01/03/572510103.db2.gz HSKYCVYFSYDMMY-UHFFFAOYSA-N 0 0 192.178 0.889 10 0 ACAERN Cc1coc(-c2nc(=O)[nH]cc2N)n1 74270780 572510156 /nfs/dbraw/zinc/51/01/56/572510156.db2.gz RRCHAXYVSSHKEM-UHFFFAOYSA-N 0 0 192.178 0.316 10 0 ACAERN C[NH+](C)Cc1cccnc1C(=O)[O-] 62749875 572510171 /nfs/dbraw/zinc/51/01/71/572510171.db2.gz WTGPTWGRHAXHMV-UHFFFAOYSA-N 0 0 180.207 0.841 10 0 ACAERN CNc1nonc1NC(C)=O 196486019 572510179 /nfs/dbraw/zinc/51/01/79/572510179.db2.gz UZJIHGYMLKPGQG-UHFFFAOYSA-N 0 0 156.145 0.070 10 0 ACAERN C[C@H]1C[C@H]2OCCN2C(=S)N1 196493063 572510223 /nfs/dbraw/zinc/51/02/23/572510223.db2.gz RKANREJVGPDUIC-NTSWFWBYSA-N 0 0 172.253 0.311 10 0 ACAERN CCOC(=N)N1C(=N)NC(=O)[C@@H]1CC 238277991 572510235 /nfs/dbraw/zinc/51/02/35/572510235.db2.gz BODGAUZRTPWPHZ-YFKPBYRVSA-N 0 0 198.226 0.103 10 0 ACAERN Cc1cnc2c(c1)C[NH2+]C[C@@H]2C(=O)[O-] 74270414 572510267 /nfs/dbraw/zinc/51/02/67/572510267.db2.gz LQSWGCAQRIKPCG-QMMMGPOBSA-N 0 0 192.218 0.661 10 0 ACAERN Cc1cncc2c1[C@H](C(=O)[O-])C[NH2+]C2 74270405 572510279 /nfs/dbraw/zinc/51/02/79/572510279.db2.gz VKDLCJYMKFYMSA-MRVPVSSYSA-N 0 0 192.218 0.661 10 0 ACAERN CCOC(=O)c1cocc1C(N)=O 238277083 572510296 /nfs/dbraw/zinc/51/02/96/572510296.db2.gz AJTLFNHPWYMTQS-UHFFFAOYSA-N 0 0 183.163 0.555 10 0 ACAERN COc1ccc(O)c2c1[C@@H](O)OC2 196491284 572510347 /nfs/dbraw/zinc/51/03/47/572510347.db2.gz CCEDABQPNLLXFE-VIFPVBQESA-N 0 0 182.175 0.922 10 0 ACAERN CN1c2[nH]c(C=O)cc2[C@@H]2COC[C@@H]21 74270354 572510375 /nfs/dbraw/zinc/51/03/75/572510375.db2.gz VEJZBPOIRDLITC-IUCAKERBSA-N 0 0 192.218 0.759 10 0 ACAERN CC1(C)C[C@H]1NC(=O)c1n[nH]cc1N 62812100 572513999 /nfs/dbraw/zinc/51/39/99/572513999.db2.gz RJCOBEJWDRLAMT-ZCFIWIBFSA-N 0 0 194.238 0.520 10 0 ACAERN Cc1cnc2c(c1)[C@@H](C(=O)[O-])[NH2+]CC2 74270495 572510405 /nfs/dbraw/zinc/51/04/05/572510405.db2.gz UVTHPARLEHINJO-VIFPVBQESA-N 0 0 192.218 0.661 10 0 ACAERN C[N@@H+]1C[C@@H]2COCC[C@@H]2[C@@H](C(=O)[O-])C1 250635483 572510410 /nfs/dbraw/zinc/51/04/10/572510410.db2.gz RZVZUCAKFGEEDC-VGMNWLOBSA-N 0 0 199.250 0.285 10 0 ACAERN COc1cc(-c2cnncc2N)on1 74270769 572510478 /nfs/dbraw/zinc/51/04/78/572510478.db2.gz FAYODYXSQIRVHX-UHFFFAOYSA-N 0 0 192.178 0.722 10 0 ACAERN COC(=O)c1[nH]c2ccccc2c1O 196490886 572510516 /nfs/dbraw/zinc/51/05/16/572510516.db2.gz SOZZOJJELGWLOD-QMMMGPOBSA-N 0 0 191.186 0.836 10 0 ACAERN CC/C(=C/COC(C)=O)CO 238280159 572510531 /nfs/dbraw/zinc/51/05/31/572510531.db2.gz UIOUAUYCNCLIPX-YWEYNIOJSA-N 0 0 158.197 0.878 10 0 ACAERN CC[C@@H](CC(=O)[O-])[NH+](C)C 62749841 572510543 /nfs/dbraw/zinc/51/05/43/572510543.db2.gz DTRROSDQTBXJMG-LURJTMIESA-N 0 0 145.202 0.801 10 0 ACAERN CC[C@@H](O)[C@H](CC(C)=O)C(C)=O 238278893 572510547 /nfs/dbraw/zinc/51/05/47/572510547.db2.gz YSYIKHKVBDKJLM-RKDXNWHRSA-N 0 0 172.224 0.942 10 0 ACAERN CC1(C)C[C@@]2(C)OCCN2C(=O)N1 196493210 572510556 /nfs/dbraw/zinc/51/05/56/572510556.db2.gz MQPNBPYKCQJWCT-SECBINFHSA-N 0 0 184.239 0.927 10 0 ACAERN CCOC(=O)N[C@@H](C)COC(C)=O 238278774 572510560 /nfs/dbraw/zinc/51/05/60/572510560.db2.gz LTVUHGLHRFJSHL-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN C[C@H]([NH2+][C@H]1CC1(C)C)C(=O)[O-] 45119182 572512984 /nfs/dbraw/zinc/51/29/84/572512984.db2.gz HIXUHLZEPVXFCB-WDSKDSINSA-N 0 0 157.213 0.848 10 0 ACAERN Cc1cncc2c1[C@@H](C(=O)[O-])C[NH2+]C2 74270407 572510626 /nfs/dbraw/zinc/51/06/26/572510626.db2.gz VKDLCJYMKFYMSA-QMMMGPOBSA-N 0 0 192.218 0.661 10 0 ACAERN COCCCC[C@@H](COC)NN 308046203 572510658 /nfs/dbraw/zinc/51/06/58/572510658.db2.gz PKTSSBCSRBUJFC-QMMMGPOBSA-N 0 0 176.260 0.281 10 0 ACAERN CC(=O)c1cnncc1C(C)=O 196491707 572510661 /nfs/dbraw/zinc/51/06/61/572510661.db2.gz YYKVEWHKTAOXML-UHFFFAOYSA-N 0 0 164.164 0.882 10 0 ACAERN CC[C@](C)(CNC(C)=O)NC(C)=O 238278296 572510663 /nfs/dbraw/zinc/51/06/63/572510663.db2.gz LWPNKEAJJNKTQK-SECBINFHSA-N 0 0 186.255 0.427 10 0 ACAERN CCOC(=O)NO[C@@](C)(CC)CO 238277971 572510685 /nfs/dbraw/zinc/51/06/85/572510685.db2.gz CMXMUPHRKTWFLY-QMMMGPOBSA-N 0 0 191.227 0.825 10 0 ACAERN C=C/C(=C/CCCO)CO 307782972 572510705 /nfs/dbraw/zinc/51/07/05/572510705.db2.gz FCSPGZJAGAHQCA-YVMONPNESA-N 0 0 142.198 0.864 10 0 ACAERN Cc1cc2c(cn1)[C@H](C(=O)[O-])C[NH2+]C2 74270408 572510722 /nfs/dbraw/zinc/51/07/22/572510722.db2.gz SRMVXCLXNBQUFO-SECBINFHSA-N 0 0 192.218 0.661 10 0 ACAERN Cc1cc2c(cn1)C[NH2+]C[C@H]2C(=O)[O-] 74270430 572510746 /nfs/dbraw/zinc/51/07/46/572510746.db2.gz XEWVVTUVGWFIAQ-SECBINFHSA-N 0 0 192.218 0.661 10 0 ACAERN O=Cc1cnc(-c2nccnn2)s1 74270627 572510767 /nfs/dbraw/zinc/51/07/67/572510767.db2.gz QKMGTYSBUBXYRY-UHFFFAOYSA-N 0 0 192.203 0.808 10 0 ACAERN CCOC(=N)CCNC(=O)OC 238277175 572510770 /nfs/dbraw/zinc/51/07/70/572510770.db2.gz MODGJLAWMPGCBO-UHFFFAOYSA-N 0 0 174.200 0.746 10 0 ACAERN CC1(C)C[C@@H]1NC(=S)NN 45135744 572510900 /nfs/dbraw/zinc/51/09/00/572510900.db2.gz DFWUVCTUOHWBKW-BYPYZUCNSA-N 0 0 159.258 0.123 10 0 ACAERN O=Cc1cnc(-c2cnncn2)s1 74270629 572510922 /nfs/dbraw/zinc/51/09/22/572510922.db2.gz SBTKSBQTIDAAPB-UHFFFAOYSA-N 0 0 192.203 0.808 10 0 ACAERN CC(=O)OCC1(S(C)(=O)=O)CC1 308045102 572513001 /nfs/dbraw/zinc/51/30/01/572513001.db2.gz PCLDNQRESFRVSQ-UHFFFAOYSA-N 0 0 192.236 0.127 10 0 ACAERN Cc1nccn1-c1nc(C(=O)[O-])c[nH]1 74270796 572510954 /nfs/dbraw/zinc/51/09/54/572510954.db2.gz SFAGBIMYVQLZER-UHFFFAOYSA-N 0 0 192.178 0.602 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](O)[C@H]([NH3+])C(C)(C)C 308045140 572510987 /nfs/dbraw/zinc/51/09/87/572510987.db2.gz FRYKBMAVXKOWCL-ACZMJKKPSA-N 0 0 189.255 0.441 10 0 ACAERN Cc1cnc2c(c1)C[NH2+]C[C@H]2C(=O)[O-] 74270412 572511033 /nfs/dbraw/zinc/51/10/33/572511033.db2.gz LQSWGCAQRIKPCG-MRVPVSSYSA-N 0 0 192.218 0.661 10 0 ACAERN CCO[C@H](C)C(=O)N[C@H](C)C(C)=O 238279567 572513007 /nfs/dbraw/zinc/51/30/07/572513007.db2.gz IAAMZMMANIRALE-HTRCEHHLSA-N 0 0 187.239 0.505 10 0 ACAERN N[C@H](CC(F)(F)F)c1nccnn1 74271111 572511088 /nfs/dbraw/zinc/51/10/88/572511088.db2.gz VGGRUZUZGUORRO-SCSAIBSYSA-N 0 0 192.144 0.824 10 0 ACAERN CCn1ccnc1[C@H](O)c1cc[nH]n1 62779860 572511130 /nfs/dbraw/zinc/51/11/30/572511130.db2.gz JRCCXMMPSRLEND-MRVPVSSYSA-N 0 0 192.222 0.708 10 0 ACAERN Cc1ccnc2c1[C@@H](C(=O)[O-])C[NH2+]C2 74270424 572511138 /nfs/dbraw/zinc/51/11/38/572511138.db2.gz DXPCWJLJNLEMGT-ZETCQYMHSA-N 0 0 192.218 0.661 10 0 ACAERN Cc1nccc2c1[C@@H](C(=O)[O-])C[NH2+]C2 74270416 572511156 /nfs/dbraw/zinc/51/11/56/572511156.db2.gz PRFJXUDMSWZQOF-QMMMGPOBSA-N 0 0 192.218 0.661 10 0 ACAERN CC[C@H](C)[NH2+]CCS(=O)(=O)[O-] 238278311 572511174 /nfs/dbraw/zinc/51/11/74/572511174.db2.gz FASGBZXRWCYMHX-LURJTMIESA-N 0 0 181.257 0.262 10 0 ACAERN C[C@@H]1C[C@@H]2OCCN2C(=S)N1 196493077 572511187 /nfs/dbraw/zinc/51/11/87/572511187.db2.gz RKANREJVGPDUIC-RITPCOANSA-N 0 0 172.253 0.311 10 0 ACAERN CSc1cc(N[C@H](C)CO)ncn1 235101915 572511210 /nfs/dbraw/zinc/51/12/10/572511210.db2.gz ZHHFZGPJIKBLSC-ZCFIWIBFSA-N 0 0 199.279 0.991 10 0 ACAERN CC1(C)C[C@]2(C)OCCN2C(=O)N1 196493219 572511236 /nfs/dbraw/zinc/51/12/36/572511236.db2.gz MQPNBPYKCQJWCT-VIFPVBQESA-N 0 0 184.239 0.927 10 0 ACAERN CN1c2[nH]c(C=O)cc2[C@H]2COC[C@@H]21 74270351 572511293 /nfs/dbraw/zinc/51/12/93/572511293.db2.gz VEJZBPOIRDLITC-BDAKNGLRSA-N 0 0 192.218 0.759 10 0 ACAERN CCOC(=O)[C@](C)(CO)[C@@H](C)OC 238278872 572511317 /nfs/dbraw/zinc/51/13/17/572511317.db2.gz OSICBKYMOFUYNH-VXNVDRBHSA-N 0 0 190.239 0.583 10 0 ACAERN CCOCC[C@H](CC)C(N)=O 238280082 572511325 /nfs/dbraw/zinc/51/13/25/572511325.db2.gz AJJGCGOFMCGSIL-ZETCQYMHSA-N 0 0 159.229 0.925 10 0 ACAERN CCOC(=N)NC(=O)CSCC 238278092 572511642 /nfs/dbraw/zinc/51/16/42/572511642.db2.gz WGPMXCUQILYVBW-UHFFFAOYSA-N 0 0 190.268 0.827 10 0 ACAERN CCOC(=O)NCc1nccnc1N 238277206 572511372 /nfs/dbraw/zinc/51/13/72/572511372.db2.gz BYDVEWHYPYPRGQ-UHFFFAOYSA-N 0 0 196.210 0.305 10 0 ACAERN Cc1cc2c(cn1)[C@@H](C(=O)[O-])C[NH2+]C2 74270411 572511470 /nfs/dbraw/zinc/51/14/70/572511470.db2.gz SRMVXCLXNBQUFO-VIFPVBQESA-N 0 0 192.218 0.661 10 0 ACAERN COC(=O)CCS[C@@H](C)CO 162307762 572511478 /nfs/dbraw/zinc/51/14/78/572511478.db2.gz SVXFEPDLGYKOCH-LURJTMIESA-N 0 0 178.253 0.664 10 0 ACAERN CC[C@@H](O)[C@H](C(C)=O)C(=O)OC 238278113 572511501 /nfs/dbraw/zinc/51/15/01/572511501.db2.gz TWMQFRYYRHAISD-RQJHMYQMSA-N 0 0 174.196 0.136 10 0 ACAERN CC1(C)C[C@@H]1NC(N)=S 45135593 572511521 /nfs/dbraw/zinc/51/15/21/572511521.db2.gz CVOOYRXCOWOFLX-BYPYZUCNSA-N 0 0 144.243 0.618 10 0 ACAERN CCOC(=O)/C=C\C=C/C(=O)NC 308045187 572511526 /nfs/dbraw/zinc/51/15/26/572511526.db2.gz FWEBWEMKERKEDG-PEPZGXQESA-N 0 0 183.207 0.408 10 0 ACAERN Cn1c(-n2cccn2)cnc1C(=O)[O-] 74270847 572511533 /nfs/dbraw/zinc/51/15/33/572511533.db2.gz CMICHCAYFGCJFE-UHFFFAOYSA-N 0 0 192.178 0.304 10 0 ACAERN CCO[C@@]1(OCCO)CCCO1 238278013 572511581 /nfs/dbraw/zinc/51/15/81/572511581.db2.gz AYCREBJCLQIXKU-QMMMGPOBSA-N 0 0 176.212 0.496 10 0 ACAERN CCCCn1cnc(CO)c1CO 238277111 572511631 /nfs/dbraw/zinc/51/16/31/572511631.db2.gz BMNZLDSXLBOKSE-UHFFFAOYSA-N 0 0 184.239 0.668 10 0 ACAERN Cc1ccnn1-c1nc(C(=O)[O-])c[nH]1 74270850 572511665 /nfs/dbraw/zinc/51/16/65/572511665.db2.gz BSNFMLGAMXZOBY-UHFFFAOYSA-N 0 0 192.178 0.602 10 0 ACAERN CC1(C)C[C@H]1n1c(N)cc(=O)[nH]c1=O 45135461 572511697 /nfs/dbraw/zinc/51/16/97/572511697.db2.gz XGHKZIWCRWKHTE-RXMQYKEDSA-N 0 0 195.222 0.090 10 0 ACAERN C/C=C(C)/C=C/C(=O)NCCO 308045086 572511763 /nfs/dbraw/zinc/51/17/63/572511763.db2.gz PAQBJWWPNFIYOW-JPXXCTSLSA-N 0 0 169.224 0.617 10 0 ACAERN Nc1cnoc1-c1cn2c(n1)OCC2 74270784 572511769 /nfs/dbraw/zinc/51/17/69/572511769.db2.gz GXYIOKSJCRORSY-UHFFFAOYSA-N 0 0 192.178 0.513 10 0 ACAERN CC1(C)C[C@H]1[NH2+]CC(=O)[O-] 45119858 572511793 /nfs/dbraw/zinc/51/17/93/572511793.db2.gz SYGILHZLOIJHID-RXMQYKEDSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H]1C[C@H]1CN1C(=O)[C@@H](C)N(C)C1=O 348493159 572511798 /nfs/dbraw/zinc/51/17/98/572511798.db2.gz ATTGRQGTVCVQID-PRJMDXOYSA-N 0 0 196.250 0.925 10 0 ACAERN CC[C@H](C)NC(=O)c1n[nH]cc1N 62810494 572515617 /nfs/dbraw/zinc/51/56/17/572515617.db2.gz GTHNAWXGDSCCFM-YFKPBYRVSA-N 0 0 182.227 0.520 10 0 ACAERN CC1(C)C[C@@H]1[NH2+]CCC(=O)[O-] 45119414 572511823 /nfs/dbraw/zinc/51/18/23/572511823.db2.gz HTMGNPUVMVHVEU-LURJTMIESA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H]1C[C@@H]1CN1C(=O)[C@@H](C)N(C)C1=O 348493164 572511849 /nfs/dbraw/zinc/51/18/49/572511849.db2.gz ATTGRQGTVCVQID-XLPZGREQSA-N 0 0 196.250 0.925 10 0 ACAERN CCCn1cc([C@@H]2CC(=O)CO2)nn1 714467819 572511869 /nfs/dbraw/zinc/51/18/69/572511869.db2.gz PMTSYPLUEPXCOE-VIFPVBQESA-N 0 0 195.222 0.719 10 0 ACAERN CN1c2c[nH]c(C=O)c2[C@H]2COC[C@@H]21 74270357 572511909 /nfs/dbraw/zinc/51/19/09/572511909.db2.gz VQSSGCCNOZYJPI-RCOVLWMOSA-N 0 0 192.218 0.759 10 0 ACAERN C/C=C\COC(=O)[C@H](C)O 307783179 572513037 /nfs/dbraw/zinc/51/30/37/572513037.db2.gz LVQNETYCSPTNBN-SYDCGGLASA-N 0 0 144.170 0.487 10 0 ACAERN CC(=O)N1CCc2c(c[nH]c2C=O)C1 74270362 572511985 /nfs/dbraw/zinc/51/19/85/572511985.db2.gz BIUCEEABFPHJNQ-UHFFFAOYSA-N 0 0 192.218 0.732 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C(=O)[C@@H](C)N(C)C1=O 348493151 572512030 /nfs/dbraw/zinc/51/20/30/572512030.db2.gz ATTGRQGTVCVQID-BWZBUEFSSA-N 0 0 196.250 0.925 10 0 ACAERN C[C@@H](C1CCOCC1)n1nnnc1N 235106098 572512193 /nfs/dbraw/zinc/51/21/93/572512193.db2.gz WWHOCUGNRCPPOJ-LURJTMIESA-N 0 0 197.242 0.243 10 0 ACAERN CCC[C@@H]1OCN[C@H]1C(=O)OC 238279365 572512201 /nfs/dbraw/zinc/51/22/01/572512201.db2.gz HOBXSWADHVWSFG-NKWVEPMBSA-N 0 0 173.212 0.274 10 0 ACAERN CC(=O)NC/C=C\[C@H](C)OC(C)=O 308049199 572512214 /nfs/dbraw/zinc/51/22/14/572512214.db2.gz FVWSUGVDRGUWCS-MJSGSUOKSA-N 0 0 185.223 0.630 10 0 ACAERN CCc1nc2c(cc1C(=O)[O-])C[NH2+]C2 74270504 572512216 /nfs/dbraw/zinc/51/22/16/572512216.db2.gz XAJYIAHZVJJHAK-UHFFFAOYSA-N 0 0 192.218 0.945 10 0 ACAERN C[C@H]1C[C@H]1CN1C(=O)[C@@H](C)N(C)C1=O 348493161 572512229 /nfs/dbraw/zinc/51/22/29/572512229.db2.gz ATTGRQGTVCVQID-RNJXMRFFSA-N 0 0 196.250 0.925 10 0 ACAERN C[C@@H](CCO)[N@@H+]1CC[C@H](C(=O)[O-])C1 308046008 572512239 /nfs/dbraw/zinc/51/22/39/572512239.db2.gz HBQKSHWYRSJWRG-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN CC1(C)C[C@H]1NC(N)=S 45135594 572512264 /nfs/dbraw/zinc/51/22/64/572512264.db2.gz CVOOYRXCOWOFLX-SCSAIBSYSA-N 0 0 144.243 0.618 10 0 ACAERN Cc1n[nH]cc1-c1nc(C(=O)[O-])c[nH]1 74270757 572512281 /nfs/dbraw/zinc/51/22/81/572512281.db2.gz GSPVXYCKAYHFRC-UHFFFAOYSA-N 0 0 192.178 0.806 10 0 ACAERN CCC[C@@H]1OCN[C@@H]1C(=O)OC 238279356 572512314 /nfs/dbraw/zinc/51/23/14/572512314.db2.gz HOBXSWADHVWSFG-BQBZGAKWSA-N 0 0 173.212 0.274 10 0 ACAERN CCCCCO[C@@](C)(O)CO 117256523 572512324 /nfs/dbraw/zinc/51/23/24/572512324.db2.gz CGKKTGOFDFTYMO-MRVPVSSYSA-N 0 0 162.229 0.894 10 0 ACAERN Cn1nccc1-n1cc([O-])c(C=O)n1 74270862 572512330 /nfs/dbraw/zinc/51/23/30/572512330.db2.gz NOXLRZCSLMIGPG-UHFFFAOYSA-N 0 0 192.178 0.124 10 0 ACAERN Cc1ccnc2c1[C@H](C(=O)[O-])C[NH2+]C2 74270421 572512343 /nfs/dbraw/zinc/51/23/43/572512343.db2.gz DXPCWJLJNLEMGT-SSDOTTSWSA-N 0 0 192.218 0.661 10 0 ACAERN COc1cc(-c2ncncc2N)on1 74270782 572512353 /nfs/dbraw/zinc/51/23/53/572512353.db2.gz OFHMWQXMGTVJPC-UHFFFAOYSA-N 0 0 192.178 0.722 10 0 ACAERN COCCCC[C@H](COC)NN 308046198 572512363 /nfs/dbraw/zinc/51/23/63/572512363.db2.gz PKTSSBCSRBUJFC-MRVPVSSYSA-N 0 0 176.260 0.281 10 0 ACAERN CCO[C@H](C)C(=O)NCC(C)=O 238279528 572512370 /nfs/dbraw/zinc/51/23/70/572512370.db2.gz DPWOZAWWQLPSSC-SSDOTTSWSA-N 0 0 173.212 0.117 10 0 ACAERN CC[C@H]1C[C@H](C)N(CCO)C1=O 196493552 572512384 /nfs/dbraw/zinc/51/23/84/572512384.db2.gz OUJKMNOQQIQYAK-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CCOC(=O)N[C@@H](C[C@H](C)O)OC 238279745 572512386 /nfs/dbraw/zinc/51/23/86/572512386.db2.gz FKYNPHHAKUQVGT-NKWVEPMBSA-N 0 0 191.227 0.476 10 0 ACAERN CCOCC[C@@H](CC)C(N)=O 238279244 572512407 /nfs/dbraw/zinc/51/24/07/572512407.db2.gz AJJGCGOFMCGSIL-SSDOTTSWSA-N 0 0 159.229 0.925 10 0 ACAERN CCC[C@@H]1OC[C@@H](COC(N)=O)O1 238279418 572512411 /nfs/dbraw/zinc/51/24/11/572512411.db2.gz GXKRCXZBUYDIIX-NKWVEPMBSA-N 0 0 189.211 0.623 10 0 ACAERN OCc1c[nH]c(C[C@@H]2CCCO2)n1 62820467 572512416 /nfs/dbraw/zinc/51/24/16/572512416.db2.gz MHLFBQYAORSIHP-QMMMGPOBSA-N 0 0 182.223 0.624 10 0 ACAERN CCC(=O)CN1C[C@H](C)CC1=O 62816927 572512472 /nfs/dbraw/zinc/51/24/72/572512472.db2.gz WTKNROPNJRKFKN-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN OCCCOc1cccnn1 196486958 572512533 /nfs/dbraw/zinc/51/25/33/572512533.db2.gz SRZMNUNMEPEQPF-UHFFFAOYSA-N 0 0 154.169 0.238 10 0 ACAERN OC1Cc2cc3c(cc2C1)CC(O)C3 196490045 572512558 /nfs/dbraw/zinc/51/25/58/572512558.db2.gz OBYCSSHMZVBIJG-UHFFFAOYSA-N 0 0 190.242 0.606 10 0 ACAERN CCC/C(=C/C(=O)OC)NC(C)=O 308044665 572512596 /nfs/dbraw/zinc/51/25/96/572512596.db2.gz FGIFEEFFQZPOQB-VURMDHGXSA-N 0 0 185.223 0.980 10 0 ACAERN CCOC(=O)N[C@@H](OC)[C@@H](C)CO 238279878 572514956 /nfs/dbraw/zinc/51/49/56/572514956.db2.gz MEIWKNGAYQMJON-BQBZGAKWSA-N 0 0 191.227 0.333 10 0 ACAERN CCOC(=O)c1nc(C)oc1CCO 238279582 572512727 /nfs/dbraw/zinc/51/27/27/572512727.db2.gz GZQSDSGXZIWWMN-UHFFFAOYSA-N 0 0 199.206 0.695 10 0 ACAERN [NH3+]CC(=O)n1c(C2CC2)cnc1C=O 74267674 572512730 /nfs/dbraw/zinc/51/27/30/572512730.db2.gz TYFQPFLOKNSFCW-UHFFFAOYSA-N 0 0 193.206 0.172 10 0 ACAERN C[C@H](CCO)[N@@H+]1CC[C@H](C(=O)[O-])C1 308046007 572512741 /nfs/dbraw/zinc/51/27/41/572512741.db2.gz HBQKSHWYRSJWRG-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](O)CCN1C[C@H](C)CC1=O 62817549 572512680 /nfs/dbraw/zinc/51/26/80/572512680.db2.gz GDFRPDATXMRTET-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN Cc1ccc(F)c2[nH]c(=O)oc(=O)c12 62821917 572512857 /nfs/dbraw/zinc/51/28/57/572512857.db2.gz HNSPZDQTWGZZEB-UHFFFAOYSA-N 0 0 195.149 0.929 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](O)[C@H]([NH3+])C(C)(C)C 308045142 572512887 /nfs/dbraw/zinc/51/28/87/572512887.db2.gz FRYKBMAVXKOWCL-XVMARJQXSA-N 0 0 189.255 0.441 10 0 ACAERN CCOCC[C@@H](O)CCCO 238279554 572512929 /nfs/dbraw/zinc/51/29/29/572512929.db2.gz QFLUOAIZBCAXNR-QMMMGPOBSA-N 0 0 162.229 0.546 10 0 ACAERN CC(C)=CC(=O)N1CC(O)C1 62808492 572513057 /nfs/dbraw/zinc/51/30/57/572513057.db2.gz FDNDCVOXCBUBAP-UHFFFAOYSA-N 0 0 155.197 0.156 10 0 ACAERN CCO[C@H](C)C(=O)N[C@@H](C)C(C)=O 238279549 572513064 /nfs/dbraw/zinc/51/30/64/572513064.db2.gz IAAMZMMANIRALE-POYBYMJQSA-N 0 0 187.239 0.505 10 0 ACAERN C[C@H](O)CCN1C[C@@H](C)CC1=O 62817552 572513178 /nfs/dbraw/zinc/51/31/78/572513178.db2.gz GDFRPDATXMRTET-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN COc1ccc(O)c2c1[C@H](O)OC2 196491271 572513207 /nfs/dbraw/zinc/51/32/07/572513207.db2.gz CCEDABQPNLLXFE-SECBINFHSA-N 0 0 182.175 0.922 10 0 ACAERN CC1(C)C[C@@H]1[NH2+]CC(=O)[O-] 45119856 572513249 /nfs/dbraw/zinc/51/32/49/572513249.db2.gz SYGILHZLOIJHID-YFKPBYRVSA-N 0 0 143.186 0.459 10 0 ACAERN CC(C)CCO[C@@](C)(O)CO 117271715 572515514 /nfs/dbraw/zinc/51/55/14/572515514.db2.gz UKSTZWUSEWDOIC-MRVPVSSYSA-N 0 0 162.229 0.750 10 0 ACAERN CCC[NH2+]CC[N-]C(=O)C(F)(F)F 62810287 572513254 /nfs/dbraw/zinc/51/32/54/572513254.db2.gz CHHZTMHPFJVRKG-UHFFFAOYSA-N 0 0 198.188 0.665 10 0 ACAERN CO/C=C\[C@@H]1OC(C)(C)OC[C@H]1O 308044868 572513272 /nfs/dbraw/zinc/51/32/72/572513272.db2.gz AEZFMNMQORZYQB-YKCGFPGDSA-N 0 0 188.223 0.659 10 0 ACAERN COC[C@](O)(c1cncnc1)C(C)C 87496373 572513287 /nfs/dbraw/zinc/51/32/87/572513287.db2.gz HQPKHYUXZSPFEG-SNVBAGLBSA-N 0 0 196.250 0.967 10 0 ACAERN C[C@@H]1C[C@H]2OCCN2C(=S)N1 196493051 572513293 /nfs/dbraw/zinc/51/32/93/572513293.db2.gz RKANREJVGPDUIC-PHDIDXHHSA-N 0 0 172.253 0.311 10 0 ACAERN C[NH2+]Cc1nc2cc(O)c(N)cc2o1 74267618 572513307 /nfs/dbraw/zinc/51/33/07/572513307.db2.gz ZCUWXEDLVSEPKA-UHFFFAOYSA-N 0 0 193.206 0.835 10 0 ACAERN C[C@H](NC(=O)c1n[nH]cc1N)C1CC1 62810887 572513404 /nfs/dbraw/zinc/51/34/04/572513404.db2.gz MPALCYKMBHUAEX-YFKPBYRVSA-N 0 0 194.238 0.520 10 0 ACAERN CCCn1cc([C@H]2CC(=O)CO2)nn1 714467815 572513463 /nfs/dbraw/zinc/51/34/63/572513463.db2.gz PMTSYPLUEPXCOE-SECBINFHSA-N 0 0 195.222 0.719 10 0 ACAERN Cc1ncc2c(n1)[C@H](C(=O)[O-])N(C)C2 74267697 572513526 /nfs/dbraw/zinc/51/35/26/572513526.db2.gz VPEJWVLAGGFOKX-MRVPVSSYSA-N 0 0 193.206 0.356 10 0 ACAERN CC1(C)C[C@@H]1n1c(N)cc(=O)[nH]c1=O 45135460 572513530 /nfs/dbraw/zinc/51/35/30/572513530.db2.gz XGHKZIWCRWKHTE-YFKPBYRVSA-N 0 0 195.222 0.090 10 0 ACAERN CCOC(=O)c1nc(N)c(CC)[nH]1 238279743 572513356 /nfs/dbraw/zinc/51/33/56/572513356.db2.gz GVXVUZXLFCFDSK-UHFFFAOYSA-N 0 0 183.211 0.731 10 0 ACAERN CC/C=C(/C)C(=O)N1CC(O)C1 62808705 572513367 /nfs/dbraw/zinc/51/33/67/572513367.db2.gz DHNQWZIDFOMWOO-DAXSKMNVSA-N 0 0 169.224 0.546 10 0 ACAERN OCc1c[nH]c(Cc2cccnc2)n1 62820497 572513585 /nfs/dbraw/zinc/51/35/85/572513585.db2.gz FPTVISFOTSYPTP-UHFFFAOYSA-N 0 0 189.218 0.888 10 0 ACAERN COC[C@](O)(c1cnn(C)c1)C(C)C 87496961 572513592 /nfs/dbraw/zinc/51/35/92/572513592.db2.gz AGWOTHBYENXIDC-SNVBAGLBSA-N 0 0 198.266 0.910 10 0 ACAERN CC[C@@H]1C[C@H](C)N(CCO)C1=O 196493544 572513619 /nfs/dbraw/zinc/51/36/19/572513619.db2.gz OUJKMNOQQIQYAK-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN CCCNC(=O)c1n[nH]cc1N 62810481 572513623 /nfs/dbraw/zinc/51/36/23/572513623.db2.gz UDYRCPVZZDNDKN-UHFFFAOYSA-N 0 0 168.200 0.132 10 0 ACAERN COC[C@](O)(c1nccn1C)C(C)C 87496807 572513628 /nfs/dbraw/zinc/51/36/28/572513628.db2.gz JPDIBUKPJWLUTG-SNVBAGLBSA-N 0 0 198.266 0.910 10 0 ACAERN C/C=C(C)/C=C\C(=O)NCCO 308045087 572513780 /nfs/dbraw/zinc/51/37/80/572513780.db2.gz PAQBJWWPNFIYOW-UEQFWHKLSA-N 0 0 169.224 0.617 10 0 ACAERN CCOC(=O)N[C@@H](OC)[C@H](C)CO 238279902 572513850 /nfs/dbraw/zinc/51/38/50/572513850.db2.gz MEIWKNGAYQMJON-RQJHMYQMSA-N 0 0 191.227 0.333 10 0 ACAERN O=C([N-]CC[NH2+]C1CC1)C(F)(F)F 62810289 572513903 /nfs/dbraw/zinc/51/39/03/572513903.db2.gz PCVKGSATMIMQAC-UHFFFAOYSA-N 0 0 196.172 0.417 10 0 ACAERN COC(=O)c1[nH]c2ccccc2c1O 196490900 572513924 /nfs/dbraw/zinc/51/39/24/572513924.db2.gz SOZZOJJELGWLOD-MRVPVSSYSA-N 0 0 191.186 0.836 10 0 ACAERN Nn1cc(-c2cccc(F)c2)[nH]c1=O 74267861 572513949 /nfs/dbraw/zinc/51/39/49/572513949.db2.gz BMGNGFSMNLMEBI-UHFFFAOYSA-N 0 0 193.181 0.696 10 0 ACAERN C[NH2+][C@@](COC)(C(=O)[O-])C(C)C 87494910 572513954 /nfs/dbraw/zinc/51/39/54/572513954.db2.gz AUBVYDAJJRBQRY-MRVPVSSYSA-N 0 0 175.228 0.332 10 0 ACAERN C[N@H+](CC(=O)[O-])[C@H]1CCC[C@@H]1C[NH3+] 84214091 572513987 /nfs/dbraw/zinc/51/39/87/572513987.db2.gz BNNVUZUTAKGHNG-SFYZADRCSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@H]([NH2+][C@@H]1CC1(C)C)C(=O)[O-] 45119178 572513995 /nfs/dbraw/zinc/51/39/95/572513995.db2.gz HIXUHLZEPVXFCB-NTSWFWBYSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H](NC(=O)c1n[nH]cc1N)C1CC1 62810888 572514396 /nfs/dbraw/zinc/51/43/96/572514396.db2.gz MPALCYKMBHUAEX-RXMQYKEDSA-N 0 0 194.238 0.520 10 0 ACAERN C[N@@H+]1CCc2ncnc(C(=O)[O-])c2C1 74267671 572514014 /nfs/dbraw/zinc/51/40/14/572514014.db2.gz KBAFEGXCNZJTNU-UHFFFAOYSA-N 0 0 193.206 0.163 10 0 ACAERN CCOCC[C@H](O)CCCO 238280389 572514040 /nfs/dbraw/zinc/51/40/40/572514040.db2.gz QFLUOAIZBCAXNR-MRVPVSSYSA-N 0 0 162.229 0.546 10 0 ACAERN CCC(=O)CN1C[C@@H](C)CC1=O 62816928 572514062 /nfs/dbraw/zinc/51/40/62/572514062.db2.gz WTKNROPNJRKFKN-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN C[N@H+](CC(=O)[O-])[C@@H]1CCC[C@@H]1C[NH3+] 84214090 572514071 /nfs/dbraw/zinc/51/40/71/572514071.db2.gz BNNVUZUTAKGHNG-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN CC[C@](C)(CO)COC(=O)NC 238279476 572514073 /nfs/dbraw/zinc/51/40/73/572514073.db2.gz KGGBOBUIRCKTGV-MRVPVSSYSA-N 0 0 175.228 0.751 10 0 ACAERN COC[C@@](O)(c1cnn(C)c1)C(C)C 87496958 572514100 /nfs/dbraw/zinc/51/41/00/572514100.db2.gz AGWOTHBYENXIDC-JTQLQIEISA-N 0 0 198.266 0.910 10 0 ACAERN COC[C@@](O)(c1cnccn1)C(C)C 87496602 572514133 /nfs/dbraw/zinc/51/41/33/572514133.db2.gz OLKBVAHSWVSRGD-JTQLQIEISA-N 0 0 196.250 0.967 10 0 ACAERN [NH3+][C@@H]1C[C@@H](C(=O)[O-])CN(C2CCC2)C1 250670160 572514139 /nfs/dbraw/zinc/51/41/39/572514139.db2.gz UEWDAZQWRIPHDX-HTQZYQBOSA-N 0 0 198.266 0.273 10 0 ACAERN COCCc1nc(CO)c[nH]1 62820534 572514155 /nfs/dbraw/zinc/51/41/55/572514155.db2.gz PSVLKWKXDZXLDT-UHFFFAOYSA-N 0 0 156.185 0.091 10 0 ACAERN C[N@@H+]1CCc2cncnc2[C@H]1C(=O)[O-] 74267701 572514192 /nfs/dbraw/zinc/51/41/92/572514192.db2.gz VDKZDLUXDZCRHW-QMMMGPOBSA-N 0 0 193.206 0.090 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]2[C@H](O)CCC[N@@H+]12 250672875 572514200 /nfs/dbraw/zinc/51/42/00/572514200.db2.gz VQAFLUPMYWNSLT-GJMOJQLCSA-N 0 0 185.223 0.059 10 0 ACAERN CC(C)OC(=O)N1CC(O)C1 62809466 572514204 /nfs/dbraw/zinc/51/42/04/572514204.db2.gz SNUHLWCARHUUBE-UHFFFAOYSA-N 0 0 159.185 0.208 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2CSC[C@@H]21 250672733 572514267 /nfs/dbraw/zinc/51/42/67/572514267.db2.gz VNJJRUXKBNNVQW-HSUXUTPPSA-N 0 0 173.237 0.022 10 0 ACAERN CC(C)CCO[C@](C)(O)CO 117271717 572514301 /nfs/dbraw/zinc/51/43/01/572514301.db2.gz UKSTZWUSEWDOIC-QMMMGPOBSA-N 0 0 162.229 0.750 10 0 ACAERN Nn1cc(-c2ccc(F)cc2)[nH]c1=O 74267867 572514326 /nfs/dbraw/zinc/51/43/26/572514326.db2.gz GYTSLGJGDIXUEZ-UHFFFAOYSA-N 0 0 193.181 0.696 10 0 ACAERN CCOC(=O)N[C@@H](COC)[C@H](C)O 238279707 572514329 /nfs/dbraw/zinc/51/43/29/572514329.db2.gz NTOMEIBQFBEBSK-BQBZGAKWSA-N 0 0 191.227 0.128 10 0 ACAERN C[C@@H](C(=O)[O-])N1Cc2cncnc2C1 74267714 572514349 /nfs/dbraw/zinc/51/43/49/572514349.db2.gz YUPRNZSQRNGAKG-LURJTMIESA-N 0 0 193.206 0.265 10 0 ACAERN C/C=C\C(=O)NC[C@@H](NO)C(C)C 308046887 572514368 /nfs/dbraw/zinc/51/43/68/572514368.db2.gz HFTVXONCCROZOT-PULIVWKDSA-N 0 0 186.255 0.682 10 0 ACAERN CCN(C(=O)OC)[C@H]1CCOC1 308046733 572514420 /nfs/dbraw/zinc/51/44/20/572514420.db2.gz PSTSHCZKRXWLJE-ZETCQYMHSA-N 0 0 173.212 0.864 10 0 ACAERN OCCOc1ccc2c(c1)OC[C@@H]2O 62805855 572514424 /nfs/dbraw/zinc/51/44/24/572514424.db2.gz HDGSMXCCMLVGEW-VIFPVBQESA-N 0 0 196.202 0.484 10 0 ACAERN CC[NH2+][C@@](COC)(C(N)=O)C(C)C 87494711 572514455 /nfs/dbraw/zinc/51/44/55/572514455.db2.gz UOOVIUKJERXVEV-SECBINFHSA-N 0 0 188.271 0.122 10 0 ACAERN C[C@@H]1CCCN1C(=O)c1n[nH]cc1N 62811041 572514467 /nfs/dbraw/zinc/51/44/67/572514467.db2.gz PPTQAHFMNXLUCC-ZCFIWIBFSA-N 0 0 194.238 0.616 10 0 ACAERN CC[C@@H](C)OCC(C)(CO)CO 308046912 572514474 /nfs/dbraw/zinc/51/44/74/572514474.db2.gz PVLQUJAYEVEHQP-MRVPVSSYSA-N 0 0 176.256 0.792 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]2[C@@H](O)CCC[N@@H+]12 250672868 572514486 /nfs/dbraw/zinc/51/44/86/572514486.db2.gz VQAFLUPMYWNSLT-CSMHCCOUSA-N 0 0 185.223 0.059 10 0 ACAERN CC[NH2+][C@](COC)(C(N)=O)C(C)C 87494709 572514505 /nfs/dbraw/zinc/51/45/05/572514505.db2.gz UOOVIUKJERXVEV-VIFPVBQESA-N 0 0 188.271 0.122 10 0 ACAERN CCOCC[C@@](C)(O)/C=C/CO 238279852 572514530 /nfs/dbraw/zinc/51/45/30/572514530.db2.gz MWZGAVHTLSTLBN-MOVJSRMASA-N 0 0 174.240 0.713 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]2CCOC[C@@H]21 250669504 572514540 /nfs/dbraw/zinc/51/45/40/572514540.db2.gz UAWIREBGICXVTA-IWSPIJDZSA-N 0 0 199.250 0.476 10 0 ACAERN C[C@@H]1CC(=O)N(CCC(N)=S)C1 62816763 572514549 /nfs/dbraw/zinc/51/45/49/572514549.db2.gz OVCCBEDPTOODMT-ZCFIWIBFSA-N 0 0 186.280 0.531 10 0 ACAERN CCC[C@@H]1OC[C@H](COC(N)=O)O1 238279475 572514554 /nfs/dbraw/zinc/51/45/54/572514554.db2.gz GXKRCXZBUYDIIX-RNFRBKRXSA-N 0 0 189.211 0.623 10 0 ACAERN CC1(C)C[C@@H]1NC(=O)c1n[nH]cc1N 62812099 572514587 /nfs/dbraw/zinc/51/45/87/572514587.db2.gz RJCOBEJWDRLAMT-LURJTMIESA-N 0 0 194.238 0.520 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2CSC[C@H]21 250672737 572514597 /nfs/dbraw/zinc/51/45/97/572514597.db2.gz VNJJRUXKBNNVQW-NGJCXOISSA-N 0 0 173.237 0.022 10 0 ACAERN OCCOc1ccc2c(c1)OC[C@H]2O 62805856 572514606 /nfs/dbraw/zinc/51/46/06/572514606.db2.gz HDGSMXCCMLVGEW-SECBINFHSA-N 0 0 196.202 0.484 10 0 ACAERN CCOC(=O)N[C@@H](COC)[C@@H](C)O 238279693 572514661 /nfs/dbraw/zinc/51/46/61/572514661.db2.gz NTOMEIBQFBEBSK-RQJHMYQMSA-N 0 0 191.227 0.128 10 0 ACAERN C[C@H]1CC(=O)N(CCC(N)=S)C1 62816764 572514677 /nfs/dbraw/zinc/51/46/77/572514677.db2.gz OVCCBEDPTOODMT-LURJTMIESA-N 0 0 186.280 0.531 10 0 ACAERN CC(C)CNC(=O)c1n[nH]cc1N 62810496 572514715 /nfs/dbraw/zinc/51/47/15/572514715.db2.gz LGOYEYOHRYTKIZ-UHFFFAOYSA-N 0 0 182.227 0.378 10 0 ACAERN COC[C@@](O)(c1ccnn1C)C(C)C 87496468 572514727 /nfs/dbraw/zinc/51/47/27/572514727.db2.gz KLWQYKBJYQCLMW-JTQLQIEISA-N 0 0 198.266 0.910 10 0 ACAERN CO[C@@H]1OCC(C)(C)[C@H]1O 196493654 572514776 /nfs/dbraw/zinc/51/47/76/572514776.db2.gz WRZFURINEDRRHI-NTSWFWBYSA-N 0 0 146.186 0.376 10 0 ACAERN CC[C@@H](O)[C@H](N)C(=O)OC(C)(C)C 238279376 572514792 /nfs/dbraw/zinc/51/47/92/572514792.db2.gz CGNSPSAUIZEDAM-RQJHMYQMSA-N 0 0 189.255 0.426 10 0 ACAERN NC(=O)/C(Cl)=C\Br 307783390 572514842 /nfs/dbraw/zinc/51/48/42/572514842.db2.gz YZBWXTSBIJFLQL-OWOJBTEDSA-N 0 0 184.420 0.947 10 0 ACAERN CC(C)Nc1snnc1C(N)=O 196493925 572514882 /nfs/dbraw/zinc/51/48/82/572514882.db2.gz CTNOZZLHRPCCSI-UHFFFAOYSA-N 0 0 186.240 0.457 10 0 ACAERN [NH3+][C@@H]1C[C@H](C(=O)[O-])CN(C2CCC2)C1 250670161 572514896 /nfs/dbraw/zinc/51/48/96/572514896.db2.gz UEWDAZQWRIPHDX-JGVFFNPUSA-N 0 0 198.266 0.273 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]2CC[NH2+][C@H]21 250647204 572514910 /nfs/dbraw/zinc/51/49/10/572514910.db2.gz KMVZIKUQWSJKFF-FSDSQADBSA-N 0 0 155.197 0.459 10 0 ACAERN O[C@@H]1Cc2ccccc2[C@@H](O)O1 196494198 572514946 /nfs/dbraw/zinc/51/49/46/572514946.db2.gz XBJAZNDAMLBPGT-IUCAKERBSA-N 0 0 166.176 0.569 10 0 ACAERN C[C@H]1CCCN1C(=O)c1n[nH]cc1N 62811042 572515059 /nfs/dbraw/zinc/51/50/59/572515059.db2.gz PPTQAHFMNXLUCC-LURJTMIESA-N 0 0 194.238 0.616 10 0 ACAERN C[C@H](O)CCN1C[C@H](C)CC1=O 62817551 572515065 /nfs/dbraw/zinc/51/50/65/572515065.db2.gz GDFRPDATXMRTET-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN O[C@@H]1Cc2ccccc2[C@H](O)O1 196494223 572515066 /nfs/dbraw/zinc/51/50/66/572515066.db2.gz XBJAZNDAMLBPGT-DTWKUNHWSA-N 0 0 166.176 0.569 10 0 ACAERN COC[C@](O)(c1ccnn1C)C(C)C 87496471 572515088 /nfs/dbraw/zinc/51/50/88/572515088.db2.gz KLWQYKBJYQCLMW-SNVBAGLBSA-N 0 0 198.266 0.910 10 0 ACAERN CCO[C@H](C)C(=O)C(OC)OC 238279339 572515181 /nfs/dbraw/zinc/51/51/81/572515181.db2.gz OFFKTKOGCLGTMU-ZCFIWIBFSA-N 0 0 176.212 0.599 10 0 ACAERN CCCSCCC(=O)NC(N)=O 308047264 572515293 /nfs/dbraw/zinc/51/52/93/572515293.db2.gz QAGXKOCBJQJMMC-UHFFFAOYSA-N 0 0 190.268 0.715 10 0 ACAERN CCOC(=O)N[C@@H](C[C@@H](C)O)OC 238279735 572515267 /nfs/dbraw/zinc/51/52/67/572515267.db2.gz FKYNPHHAKUQVGT-RNFRBKRXSA-N 0 0 191.227 0.476 10 0 ACAERN COC[C@@](O)(c1nccn1C)C(C)C 87496803 572515277 /nfs/dbraw/zinc/51/52/77/572515277.db2.gz JPDIBUKPJWLUTG-JTQLQIEISA-N 0 0 198.266 0.910 10 0 ACAERN CCO[C@H](C)C(=O)C=C(C)O 238279379 572515354 /nfs/dbraw/zinc/51/53/54/572515354.db2.gz RZCDUQRUVIJRKG-SSDOTTSWSA-N 0 0 158.197 0.960 10 0 ACAERN C[C@H]1CC(=O)N(CC[C@@H](C)O)C1 62817550 572515398 /nfs/dbraw/zinc/51/53/98/572515398.db2.gz GDFRPDATXMRTET-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN CCOC(=O)/C=C\[C@@H]1CCC(=O)N1 308047298 572515422 /nfs/dbraw/zinc/51/54/22/572515422.db2.gz HRBDDGKOVSLFOG-NGAMADIESA-N 0 0 183.207 0.384 10 0 ACAERN NC(=O)Cn1c(C2CC2)cnc1C=O 74267673 572515427 /nfs/dbraw/zinc/51/54/27/572515427.db2.gz GFIQSGKXGLKIEB-UHFFFAOYSA-N 0 0 193.206 0.058 10 0 ACAERN C[C@H]([NH2+][C@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] 84220794 572515461 /nfs/dbraw/zinc/51/54/61/572515461.db2.gz GRGLMTJKOZLIPO-RNJXMRFFSA-N 0 0 186.255 0.177 10 0 ACAERN CC[C@@H]1C[C@@H](C)N(CCO)C1=O 196493567 572515507 /nfs/dbraw/zinc/51/55/07/572515507.db2.gz OUJKMNOQQIQYAK-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN O[C@H]1O[C@@H](O)Cc2ccccc21 196494188 572515547 /nfs/dbraw/zinc/51/55/47/572515547.db2.gz XBJAZNDAMLBPGT-BDAKNGLRSA-N 0 0 166.176 0.569 10 0 ACAERN CC(=O)N1CCc2c(coc2C=O)C1 74267787 572515564 /nfs/dbraw/zinc/51/55/64/572515564.db2.gz GRVBSJNNRTVCFU-UHFFFAOYSA-N 0 0 193.202 0.997 10 0 ACAERN CCO[C@H](C)C(=O)NC(=O)OC 238279444 572515588 /nfs/dbraw/zinc/51/55/88/572515588.db2.gz UVVMFHJULMIOGH-RXMQYKEDSA-N 0 0 175.184 0.294 10 0 ACAERN CCOCC[C@@]1(CC)C(=O)CNC1=O 238279868 572515646 /nfs/dbraw/zinc/51/56/46/572515646.db2.gz LRFWKSNYBLSGHE-JTQLQIEISA-N 0 0 199.250 0.508 10 0 ACAERN COC[C@@](O)(c1cncnc1)C(C)C 87496369 572515652 /nfs/dbraw/zinc/51/56/52/572515652.db2.gz HQPKHYUXZSPFEG-JTQLQIEISA-N 0 0 196.250 0.967 10 0 ACAERN OCc1c[nH]c(C[C@H]2CCCO2)n1 62820468 572515691 /nfs/dbraw/zinc/51/56/91/572515691.db2.gz MHLFBQYAORSIHP-MRVPVSSYSA-N 0 0 182.223 0.624 10 0 ACAERN CC1(C)C[C@H]1NC(=O)c1c[nH]nc1N 45140604 572515741 /nfs/dbraw/zinc/51/57/41/572515741.db2.gz MWFPEZPYVGOPJC-ZCFIWIBFSA-N 0 0 194.238 0.520 10 0 ACAERN O[C@H]1Cc2ccccc2[C@H](O)O1 196494212 572515781 /nfs/dbraw/zinc/51/57/81/572515781.db2.gz XBJAZNDAMLBPGT-RKDXNWHRSA-N 0 0 166.176 0.569 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] 84220780 572515799 /nfs/dbraw/zinc/51/57/99/572515799.db2.gz GRGLMTJKOZLIPO-XLPZGREQSA-N 0 0 186.255 0.177 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]2CC[NH2+][C@@H]21 250647205 572515904 /nfs/dbraw/zinc/51/59/04/572515904.db2.gz KMVZIKUQWSJKFF-QYNIQEEDSA-N 0 0 155.197 0.459 10 0 ACAERN CC[C@H]1C[C@@H](C)N(CCO)C1=O 196493580 572515975 /nfs/dbraw/zinc/51/59/75/572515975.db2.gz OUJKMNOQQIQYAK-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H](C)NC(=O)c1n[nH]cc1N 62810493 572516007 /nfs/dbraw/zinc/51/60/07/572516007.db2.gz GTHNAWXGDSCCFM-RXMQYKEDSA-N 0 0 182.227 0.520 10 0 ACAERN COC[C@](O)(c1cnccn1)C(C)C 87496604 572516017 /nfs/dbraw/zinc/51/60/17/572516017.db2.gz OLKBVAHSWVSRGD-SNVBAGLBSA-N 0 0 196.250 0.967 10 0 ACAERN CC[NH2+][C@@](COC)(C(=O)[O-])C(C)C 87494913 572516238 /nfs/dbraw/zinc/51/62/38/572516238.db2.gz FXFTXMCEUVUGTO-SECBINFHSA-N 0 0 189.255 0.722 10 0 ACAERN CN1CCc2nc(C(=O)[O-])cnc2C1 74267735 572516346 /nfs/dbraw/zinc/51/63/46/572516346.db2.gz ZQMKSSLLXVCCQW-UHFFFAOYSA-N 0 0 193.206 0.163 10 0 ACAERN CCC[C@H]1C(=O)N[C@H]1C(=O)OCC 238282576 572516570 /nfs/dbraw/zinc/51/65/70/572516570.db2.gz QOWUQENTTBVLNP-RNFRBKRXSA-N 0 0 185.223 0.464 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]2[C@H](O)CCC[N@@H+]12 250672865 572516530 /nfs/dbraw/zinc/51/65/30/572516530.db2.gz VQAFLUPMYWNSLT-BIIVOSGPSA-N 0 0 185.223 0.059 10 0 ACAERN COCC(O)(COC)C(C)C 87496375 572516541 /nfs/dbraw/zinc/51/65/41/572516541.db2.gz XOVDNQXQJHTWDE-UHFFFAOYSA-N 0 0 162.229 0.666 10 0 ACAERN CCN(C(=O)OC)[C@@H]1CCOC1 308046727 572516733 /nfs/dbraw/zinc/51/67/33/572516733.db2.gz PSTSHCZKRXWLJE-SSDOTTSWSA-N 0 0 173.212 0.864 10 0 ACAERN CCOCOC[C@H](O)COCC 238282975 572516777 /nfs/dbraw/zinc/51/67/77/572516777.db2.gz QGHLMAMUYRVVMF-MRVPVSSYSA-N 0 0 178.228 0.394 10 0 ACAERN CCOC(=O)/C=C\[C@H]1CCC(=O)N1 308047296 572516857 /nfs/dbraw/zinc/51/68/57/572516857.db2.gz HRBDDGKOVSLFOG-FXXDRWHHSA-N 0 0 183.207 0.384 10 0 ACAERN CC[C@H](C)OCC(C)(CO)CO 308046915 572516876 /nfs/dbraw/zinc/51/68/76/572516876.db2.gz PVLQUJAYEVEHQP-QMMMGPOBSA-N 0 0 176.256 0.792 10 0 ACAERN CCOC(=O)/C=C/[C@@H](O)CCCO 238281206 572516887 /nfs/dbraw/zinc/51/68/87/572516887.db2.gz GWDLPHXBXSGUAX-GJIOHYHPSA-N 0 0 188.223 0.239 10 0 ACAERN CCOCOCCn1cccn1 238282622 572516889 /nfs/dbraw/zinc/51/68/89/572516889.db2.gz CLRGECPIITYQSX-UHFFFAOYSA-N 0 0 170.212 0.894 10 0 ACAERN CC[C@@]1(OCCCO)OC[C@@H](C)O1 238281065 572516892 /nfs/dbraw/zinc/51/68/92/572516892.db2.gz UKDSSDQAKKCWRW-RKDXNWHRSA-N 0 0 190.239 0.885 10 0 ACAERN CCOC(=O)[C@](F)(CC)CO 238283047 572516894 /nfs/dbraw/zinc/51/68/94/572516894.db2.gz GYCRJNYRDWIETM-ZETCQYMHSA-N 0 0 164.176 0.660 10 0 ACAERN O=C([O-])[C@@]1(C[C@@H]2CCCO2)CC[NH2+]C1 62878829 572516900 /nfs/dbraw/zinc/51/69/00/572516900.db2.gz YOAINKULAONJPU-WCBMZHEXSA-N 0 0 199.250 0.620 10 0 ACAERN C[C@](N)(C[NH+]1CCCCC1)C(=O)[O-] 45229730 572516915 /nfs/dbraw/zinc/51/69/15/572516915.db2.gz TVRJHAWHMNCRNM-VIFPVBQESA-N 0 0 186.255 0.274 10 0 ACAERN CCc1cc(C[NH2+][C@H](C)CO)n(C)n1 84243944 572516955 /nfs/dbraw/zinc/51/69/55/572516955.db2.gz WLQLMDUUWGCBRP-MRVPVSSYSA-N 0 0 197.282 0.453 10 0 ACAERN Cc1[nH]c(=O)n(-c2ccon2)c1C=O 74268161 572516956 /nfs/dbraw/zinc/51/69/56/572516956.db2.gz KOLALDCPULZJHT-UHFFFAOYSA-N 0 0 193.162 0.275 10 0 ACAERN C[C@@H](O)CCC(=O)OCCCO 308046901 572516958 /nfs/dbraw/zinc/51/69/58/572516958.db2.gz PVJRTATVDRVHPC-SSDOTTSWSA-N 0 0 176.212 0.073 10 0 ACAERN CCOCCc1[nH]c(=O)cnc1C 238280866 572516969 /nfs/dbraw/zinc/51/69/69/572516969.db2.gz UUBXDCVHOWIWNG-UHFFFAOYSA-N 0 0 182.223 0.657 10 0 ACAERN CCOCCc1cnc(N)nc1C 238281202 572516992 /nfs/dbraw/zinc/51/69/92/572516992.db2.gz SZPGLZJUYJOJHE-UHFFFAOYSA-N 0 0 181.239 0.946 10 0 ACAERN CCOC(=O)/C=C/[C@@H](O)C1CC1 238281144 572517049 /nfs/dbraw/zinc/51/70/49/572517049.db2.gz IOSRDTUEYMBYFJ-HQZHTGGTSA-N 0 0 170.208 0.877 10 0 ACAERN O=C([O-])[C@]1(C[C@@H]2CCCO2)CC[NH2+]C1 62878833 572517053 /nfs/dbraw/zinc/51/70/53/572517053.db2.gz YOAINKULAONJPU-WPRPVWTQSA-N 0 0 199.250 0.620 10 0 ACAERN Cc1n[nH]c(C)c1-n1nnc(N)c1C 74269588 572517210 /nfs/dbraw/zinc/51/72/10/572517210.db2.gz BLBMXVBYCSMMJT-UHFFFAOYSA-N 0 0 192.226 0.498 10 0 ACAERN C/C=C/C(=O)N[C@@H](CC)C(=O)N(C)C 238280711 572517212 /nfs/dbraw/zinc/51/72/12/572517212.db2.gz LYKFCZJYZNEBMG-IVGLGHLBSA-N 0 0 198.266 0.546 10 0 ACAERN CC[C@@H]1C(=O)OC[C@@H]1CC(=O)C=O 238283057 572517413 /nfs/dbraw/zinc/51/74/13/572517413.db2.gz MNGPQATWSFDMHP-XPUUQOCRSA-N 0 0 184.191 0.344 10 0 ACAERN CCNC(=O)/C=C/N(C=O)CC 238280818 572517238 /nfs/dbraw/zinc/51/72/38/572517238.db2.gz REAHQCHMRAQIEJ-AATRIKPKSA-N 0 0 170.212 0.115 10 0 ACAERN CCn1nc(C)cc1CNOC 84244752 572517266 /nfs/dbraw/zinc/51/72/66/572517266.db2.gz PGLPLOAVPBEODN-UHFFFAOYSA-N 0 0 169.228 0.862 10 0 ACAERN CC(=O)CC(=O)NC[C@H]1CCC[C@@H]1O 84239048 572517306 /nfs/dbraw/zinc/51/73/06/572517306.db2.gz SKTMFXHMPUYRDU-BDAKNGLRSA-N 0 0 199.250 0.243 10 0 ACAERN CCOC(=O)[C@H](O)C[C@@H](C)OCC 238280505 572517316 /nfs/dbraw/zinc/51/73/16/572517316.db2.gz WIQXAVROTIUUSQ-HTQZYQBOSA-N 0 0 190.239 0.726 10 0 ACAERN CCn1nc(C)cc1C[NH2+]CCO 84243864 572517381 /nfs/dbraw/zinc/51/73/81/572517381.db2.gz UEHFPCGIQBHWBC-UHFFFAOYSA-N 0 0 183.255 0.293 10 0 ACAERN CCOCOC[C@@H](O)COCC 238282842 572517430 /nfs/dbraw/zinc/51/74/30/572517430.db2.gz QGHLMAMUYRVVMF-QMMMGPOBSA-N 0 0 178.228 0.394 10 0 ACAERN CCn1nc(C)cc1C[NH2+]C[C@@H](C)O 84243911 572517469 /nfs/dbraw/zinc/51/74/69/572517469.db2.gz IXJNYSIYBXWKOC-SECBINFHSA-N 0 0 197.282 0.682 10 0 ACAERN CCn1nc(C)cc1C[NH2+][C@H](C)CO 84243939 572517477 /nfs/dbraw/zinc/51/74/77/572517477.db2.gz HIHURGNRQORPKY-SECBINFHSA-N 0 0 197.282 0.682 10 0 ACAERN CCC(=O)NCC[C@H](O)C(C)C 308049519 572517488 /nfs/dbraw/zinc/51/74/88/572517488.db2.gz RIJXLXKFOPPRLP-QMMMGPOBSA-N 0 0 173.256 0.920 10 0 ACAERN CCOCC[NH2+]Cc1cc(C)nn1C 84244063 572517514 /nfs/dbraw/zinc/51/75/14/572517514.db2.gz DKIPEIGDGNTRGB-UHFFFAOYSA-N 0 0 197.282 0.855 10 0 ACAERN C/C=C\CNOCCOC 307784537 572517532 /nfs/dbraw/zinc/51/75/32/572517532.db2.gz FUHIUBYGQCBJBI-ARJAWSKDSA-N 0 0 145.202 0.730 10 0 ACAERN Cc1nc(N)c2c(n1)C[C@H](C)N(C)C2 74268763 572517534 /nfs/dbraw/zinc/51/75/34/572517534.db2.gz DLCCLPSXMIQVDT-LURJTMIESA-N 0 0 192.266 0.744 10 0 ACAERN CC[C@@H](C[C@H](C)CC(N)=O)C(N)=O 238280910 572517644 /nfs/dbraw/zinc/51/76/44/572517644.db2.gz NOYWEIDKVZJRSB-BQBZGAKWSA-N 0 0 186.255 0.400 10 0 ACAERN Cc1nc(C)n(C)c1-n1ncc(N)n1 74269595 572517701 /nfs/dbraw/zinc/51/77/01/572517701.db2.gz UBPJAVYXNWLJQB-UHFFFAOYSA-N 0 0 192.226 0.200 10 0 ACAERN CCO[C@H](C)Cc1nc(N)nc(N)n1 238280898 572518670 /nfs/dbraw/zinc/51/86/70/572518670.db2.gz DEZGJWZGUJDMPK-RXMQYKEDSA-N 0 0 197.242 0.004 10 0 ACAERN CCOCC[C@](C)(O)/C=C/CO 238280702 572517809 /nfs/dbraw/zinc/51/78/09/572517809.db2.gz MWZGAVHTLSTLBN-XNPJLODASA-N 0 0 174.240 0.713 10 0 ACAERN COc1cnc(-c2cnc(N)nn2)o1 74267966 572517811 /nfs/dbraw/zinc/51/78/11/572517811.db2.gz LIPJPNGCXMYLAE-UHFFFAOYSA-N 0 0 193.166 0.117 10 0 ACAERN CCC[C@H]1C(=O)N[C@H]1C(=O)OC 238282561 572517821 /nfs/dbraw/zinc/51/78/21/572517821.db2.gz SVCIMJDQPWOFED-PHDIDXHHSA-N 0 0 171.196 0.074 10 0 ACAERN CC(C)O[C@H]1C[NH2+]C[C@@H]1F 114488195 572517827 /nfs/dbraw/zinc/51/78/27/572517827.db2.gz QSOPAZFKUKGTTD-BQBZGAKWSA-N 0 0 147.193 0.721 10 0 ACAERN CC[C@@]1(OCCO)OC[C@@H](C)O1 238281135 572517828 /nfs/dbraw/zinc/51/78/28/572517828.db2.gz PBFWHZMGNRRFQL-HTQZYQBOSA-N 0 0 176.212 0.494 10 0 ACAERN O=C1CC[C@@H](/C=C\CCCCO)N1 308050188 572519467 /nfs/dbraw/zinc/51/94/67/572519467.db2.gz FYNJUXAQTPXKLX-AZVKUDOFSA-N 0 0 183.251 0.984 10 0 ACAERN CCOC(=O)c1nc(CO)c[nH]1 238279922 572517879 /nfs/dbraw/zinc/51/78/79/572517879.db2.gz QPWJICJHVUQRIF-UHFFFAOYSA-N 0 0 170.168 0.079 10 0 ACAERN COCC(=O)CCc1cc(C)nn1C 84245561 572517912 /nfs/dbraw/zinc/51/79/12/572517912.db2.gz YRHNJPFNJDTXMH-UHFFFAOYSA-N 0 0 196.250 0.877 10 0 ACAERN Cc1cc(C[NH2+]C[C@@H](C)CO)n(C)n1 84244768 572517919 /nfs/dbraw/zinc/51/79/19/572517919.db2.gz TWYQILPQLBBMDW-MRVPVSSYSA-N 0 0 197.282 0.447 10 0 ACAERN Cc1nc(N)c2c(n1)C[C@@H](C)N(C)C2 74268759 572517926 /nfs/dbraw/zinc/51/79/26/572517926.db2.gz DLCCLPSXMIQVDT-ZCFIWIBFSA-N 0 0 192.266 0.744 10 0 ACAERN CC[C@@]1(OCCO)OC[C@H](C)O1 238281151 572517937 /nfs/dbraw/zinc/51/79/37/572517937.db2.gz PBFWHZMGNRRFQL-JGVFFNPUSA-N 0 0 176.212 0.494 10 0 ACAERN CCOCC[C@]1(CC)C(=O)CNC1=O 238280723 572517997 /nfs/dbraw/zinc/51/79/97/572517997.db2.gz LRFWKSNYBLSGHE-SNVBAGLBSA-N 0 0 199.250 0.508 10 0 ACAERN CCn1nc(C)cc1C[NH2+][C@@H](C)CO 84243937 572518061 /nfs/dbraw/zinc/51/80/61/572518061.db2.gz HIHURGNRQORPKY-VIFPVBQESA-N 0 0 197.282 0.682 10 0 ACAERN CC[C@@]1(OCCCO)OC[C@H](C)O1 238281077 572518078 /nfs/dbraw/zinc/51/80/78/572518078.db2.gz UKDSSDQAKKCWRW-DTWKUNHWSA-N 0 0 190.239 0.885 10 0 ACAERN C[C@@H]1Cc2ncnc(N)c2[C@@H](C)N1C 74268748 572518080 /nfs/dbraw/zinc/51/80/80/572518080.db2.gz LDFDGRNFFIXZRC-RNFRBKRXSA-N 0 0 192.266 0.996 10 0 ACAERN CCNC(=O)CC(=O)OC(C)(C)C 238283318 572518123 /nfs/dbraw/zinc/51/81/23/572518123.db2.gz GVLJOKLUIMDSMN-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN C/C=C\C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] 308050846 572520182 /nfs/dbraw/zinc/52/01/82/572520182.db2.gz CFEVYGHNTOQBID-OUZXLXBKSA-N 0 0 185.223 0.082 10 0 ACAERN CCOC(=O)c1ncc(OC)nc1C 238283312 572518135 /nfs/dbraw/zinc/51/81/35/572518135.db2.gz PDIMYSIMFGLWCP-UHFFFAOYSA-N 0 0 196.206 0.970 10 0 ACAERN CCCn1cc([C@H]2CNC(=O)O2)nn1 714473530 572518203 /nfs/dbraw/zinc/51/82/03/572518203.db2.gz RYMMLTYLCLTYNO-SSDOTTSWSA-N 0 0 196.210 0.469 10 0 ACAERN O=C([O-])[C@]1(C[C@H]2CCCO2)CC[NH2+]C1 62878831 572518211 /nfs/dbraw/zinc/51/82/11/572518211.db2.gz YOAINKULAONJPU-SCZZXKLOSA-N 0 0 199.250 0.620 10 0 ACAERN Cc1cc(C[NH2+]C[C@H](C)CO)n(C)n1 84244769 572518275 /nfs/dbraw/zinc/51/82/75/572518275.db2.gz TWYQILPQLBBMDW-QMMMGPOBSA-N 0 0 197.282 0.447 10 0 ACAERN C[C@H]1CCC[N@@H+]1C[C@](C)(N)C(=O)[O-] 45221401 572518422 /nfs/dbraw/zinc/51/84/22/572518422.db2.gz VKVGQEMUAPMWDD-CBAPKCEASA-N 0 0 186.255 0.273 10 0 ACAERN C[C@@H]1C[C@@H]1CC(=O)N(C)CCO 308050754 572518425 /nfs/dbraw/zinc/51/84/25/572518425.db2.gz RZCOUIXHYUGYGG-HTQZYQBOSA-N 0 0 171.240 0.483 10 0 ACAERN CCc1c(C(=O)CN)nn2cc[nH]c12 74269612 572518438 /nfs/dbraw/zinc/51/84/38/572518438.db2.gz XUQSZQUQMFJKAE-UHFFFAOYSA-N 0 0 192.222 0.366 10 0 ACAERN CCCN1C=C[C@@H]1O[C@H]1CNC1=O 308050230 572518473 /nfs/dbraw/zinc/51/84/73/572518473.db2.gz GGMRFECEOGFMTG-YUMQZZPRSA-N 0 0 182.223 0.067 10 0 ACAERN CCOC(=O)[C@@H](O)C[C@@H](C)OCC 238280740 572518561 /nfs/dbraw/zinc/51/85/61/572518561.db2.gz WIQXAVROTIUUSQ-SFYZADRCSA-N 0 0 190.239 0.726 10 0 ACAERN O=C([O-])[C@@]1(C[C@H]2CCCO2)CC[NH2+]C1 62878827 572518565 /nfs/dbraw/zinc/51/85/65/572518565.db2.gz YOAINKULAONJPU-PSASIEDQSA-N 0 0 199.250 0.620 10 0 ACAERN CC[C@@](C)(CC(N)=O)C(=O)OC 238287702 572520954 /nfs/dbraw/zinc/52/09/54/572520954.db2.gz DJSFWPBHNPUKTP-QMMMGPOBSA-N 0 0 173.212 0.451 10 0 ACAERN CCc1nc(N)c2c(n1)CN(C)CC2 74268712 572518964 /nfs/dbraw/zinc/51/89/64/572518964.db2.gz FMLZFOQXHIAVEO-UHFFFAOYSA-N 0 0 192.266 0.609 10 0 ACAERN CONC/C=C\Cl 307783890 572518972 /nfs/dbraw/zinc/51/89/72/572518972.db2.gz RJZRPQKIOWMYCH-IHWYPQMZSA-N 0 0 121.567 0.890 10 0 ACAERN CCc1ncc(CC(=O)OC)cn1 238283456 572518974 /nfs/dbraw/zinc/51/89/74/572518974.db2.gz MHJLKLFOZBKZHI-UHFFFAOYSA-N 0 0 180.207 0.755 10 0 ACAERN Nc1c(C(F)(F)F)nc2n1CCO2 74268327 572519003 /nfs/dbraw/zinc/51/90/03/572519003.db2.gz QUQUKKXLBCEWAR-UHFFFAOYSA-N 0 0 193.128 0.877 10 0 ACAERN CCn1nc(C)cc1C[NH2+]C[C@H](C)O 84243913 572519040 /nfs/dbraw/zinc/51/90/40/572519040.db2.gz IXJNYSIYBXWKOC-VIFPVBQESA-N 0 0 197.282 0.682 10 0 ACAERN Cc1[nH]c(=O)[nH]c1-c1ocnc1C=O 74268115 572519079 /nfs/dbraw/zinc/51/90/79/572519079.db2.gz OFIDSDZSCNZZDW-UHFFFAOYSA-N 0 0 193.162 0.479 10 0 ACAERN Cc1nnc(C[NH2+]CC2CC2)o1 235950367 572519085 /nfs/dbraw/zinc/51/90/85/572519085.db2.gz OFHWESAAEPYHLS-UHFFFAOYSA-N 0 0 167.212 0.878 10 0 ACAERN C/C=C\CN(CCO)OC 307784463 572519086 /nfs/dbraw/zinc/51/90/86/572519086.db2.gz MELMQAIDONIAFE-ARJAWSKDSA-N 0 0 145.202 0.418 10 0 ACAERN CO/C=C1\CN2C(=O)NC[C@]2(C)C1 308050889 572519147 /nfs/dbraw/zinc/51/91/47/572519147.db2.gz CJFLCWPMLKXEEU-PGBBXKAQSA-N 0 0 182.223 0.704 10 0 ACAERN CCc1cc(C[NH2+]CCO)n(CC)n1 84243861 572519212 /nfs/dbraw/zinc/51/92/12/572519212.db2.gz WZLPBHHAVHLCAG-UHFFFAOYSA-N 0 0 197.282 0.547 10 0 ACAERN CCn1nc(C)cc1COC1C[NH2+]C1 84245401 572519224 /nfs/dbraw/zinc/51/92/24/572519224.db2.gz LJBATPBUMXGLGW-UHFFFAOYSA-N 0 0 195.266 0.700 10 0 ACAERN CC(C)C[C@H]([NH3+])[C@H](O)[C@H](C)C(=O)[O-] 308049812 572519232 /nfs/dbraw/zinc/51/92/32/572519232.db2.gz KJSOOHPCAWNKHV-BIIVOSGPSA-N 0 0 189.255 0.441 10 0 ACAERN CCC(=O)NCC[C@@H](O)C(C)C 308049518 572519260 /nfs/dbraw/zinc/51/92/60/572519260.db2.gz RIJXLXKFOPPRLP-MRVPVSSYSA-N 0 0 173.256 0.920 10 0 ACAERN CCc1cc(C[NH2+]CCOC)n(C)n1 84243568 572519731 /nfs/dbraw/zinc/51/97/31/572519731.db2.gz JQWRQXINRONQEX-UHFFFAOYSA-N 0 0 197.282 0.719 10 0 ACAERN CCc1nc(N)c2c(n1)CCN(C)C2 74268708 572519288 /nfs/dbraw/zinc/51/92/88/572519288.db2.gz JBXQUBDJIICNJS-UHFFFAOYSA-N 0 0 192.266 0.609 10 0 ACAERN CCc1cc(C[NH2+]CCO)n(C)n1 84243867 572519291 /nfs/dbraw/zinc/51/92/91/572519291.db2.gz NBASIUZMJAUHPN-UHFFFAOYSA-N 0 0 183.255 0.064 10 0 ACAERN C[C@H]1Cc2ncnc(N)c2[C@@H](C)N1C 74268752 572519300 /nfs/dbraw/zinc/51/93/00/572519300.db2.gz LDFDGRNFFIXZRC-NKWVEPMBSA-N 0 0 192.266 0.996 10 0 ACAERN Cc1cc(CSCCO)n(C)n1 84261490 572519318 /nfs/dbraw/zinc/51/93/18/572519318.db2.gz UKHJSXINHMVHFP-UHFFFAOYSA-N 0 0 186.280 0.954 10 0 ACAERN CNC(=O)C/C=C/CC(=O)N(C)C 308052010 572519333 /nfs/dbraw/zinc/51/93/33/572519333.db2.gz MJBCPQUBEATRIU-SNAWJCMRSA-N 0 0 184.239 0.157 10 0 ACAERN Cc1nc(N)c2c(n1)CCN(C)[C@H]2C 74268755 572519395 /nfs/dbraw/zinc/51/93/95/572519395.db2.gz PUWDAGQUVULZKK-LURJTMIESA-N 0 0 192.266 0.916 10 0 ACAERN CC(C)OC[C@@]1(CO)CCOC1 308050741 572519403 /nfs/dbraw/zinc/51/94/03/572519403.db2.gz RYNHCHANNZJBRQ-SECBINFHSA-N 0 0 174.240 0.810 10 0 ACAERN CCn1nc(C)cc1C[NH2+]CCOC 84243566 572519461 /nfs/dbraw/zinc/51/94/61/572519461.db2.gz PFIVCLXSIIWCEQ-UHFFFAOYSA-N 0 0 197.282 0.947 10 0 ACAERN C[C@H](NCc1cocn1)[C@@H](C)O 308050744 572519537 /nfs/dbraw/zinc/51/95/37/572519537.db2.gz RYPACLHGCWVUAQ-NKWVEPMBSA-N 0 0 170.212 0.534 10 0 ACAERN C[C@@H](O)[C@@H](C)NCc1cocn1 308050745 572519551 /nfs/dbraw/zinc/51/95/51/572519551.db2.gz RYPACLHGCWVUAQ-RNFRBKRXSA-N 0 0 170.212 0.534 10 0 ACAERN Cc1[nH]c(=O)n(-c2cnco2)c1C=O 74268166 572519599 /nfs/dbraw/zinc/51/95/99/572519599.db2.gz JYRFKDFGZZIZTJ-UHFFFAOYSA-N 0 0 193.162 0.275 10 0 ACAERN C/C=C(/C)C(=O)NC[C@@H](C)CO 308051071 572519601 /nfs/dbraw/zinc/51/96/01/572519601.db2.gz SANQWVDEZLBCCQ-UDGZVJEDSA-N 0 0 171.240 0.697 10 0 ACAERN CC(C)O[C@@H]1C[NH2+]C[C@H]1F 114488196 572519602 /nfs/dbraw/zinc/51/96/02/572519602.db2.gz QSOPAZFKUKGTTD-RNFRBKRXSA-N 0 0 147.193 0.721 10 0 ACAERN CCc1cc(C[NH2+]C[C@H](C)O)n(C)n1 84243920 572519625 /nfs/dbraw/zinc/51/96/25/572519625.db2.gz KWYDVSSXRRDALR-QMMMGPOBSA-N 0 0 197.282 0.453 10 0 ACAERN Cn1c(C=CC(F)(F)F)n[nH]c1=O 308050464 572519629 /nfs/dbraw/zinc/51/96/29/572519629.db2.gz BFQMIUOFTOKBGC-IHWYPQMZSA-N 0 0 193.128 0.684 10 0 ACAERN Cc1coc(-n2c(C=O)c[nH]c2=O)n1 74268169 572519695 /nfs/dbraw/zinc/51/96/95/572519695.db2.gz QSUWGZOVDNVBBL-UHFFFAOYSA-N 0 0 193.162 0.275 10 0 ACAERN CC(=O)CC(=O)NC[C@@H]1CCC[C@H]1O 84239051 572519881 /nfs/dbraw/zinc/51/98/81/572519881.db2.gz SKTMFXHMPUYRDU-DTWKUNHWSA-N 0 0 199.250 0.243 10 0 ACAERN CCc1ccc(OCC(O)O)cc1 238287641 572519804 /nfs/dbraw/zinc/51/98/04/572519804.db2.gz JRDAFZGKRXRMFB-UHFFFAOYSA-N 0 0 182.219 0.939 10 0 ACAERN Cc1nn(C)c(C)c1-n1ncc(N)n1 74269597 572519818 /nfs/dbraw/zinc/51/98/18/572519818.db2.gz TXQYVGKOWIIVRR-UHFFFAOYSA-N 0 0 192.226 0.200 10 0 ACAERN CCc1cc(CNN)n(CC)n1 84243504 572519839 /nfs/dbraw/zinc/51/98/39/572519839.db2.gz NUTAZMZJXRYXLZ-UHFFFAOYSA-N 0 0 168.244 0.429 10 0 ACAERN CCc1cc(C[NH2+]C[C@@H](C)O)n(C)n1 84243917 572519852 /nfs/dbraw/zinc/51/98/52/572519852.db2.gz KWYDVSSXRRDALR-MRVPVSSYSA-N 0 0 197.282 0.453 10 0 ACAERN C/C=C1\C[C@H]1CO 307788264 572519940 /nfs/dbraw/zinc/51/99/40/572519940.db2.gz UGEXSHKZDSWSRE-NWKRWUBRSA-N 0 0 98.145 0.945 10 0 ACAERN CCOC(=O)[C@]1(C(N)=O)C[C@@H]1C 238284396 572519949 /nfs/dbraw/zinc/51/99/49/572519949.db2.gz ACGSOPRNYVHDCV-YLWLKBPMSA-N 0 0 171.196 0.061 10 0 ACAERN NN1CCOC[C@H]1Cc1ccccc1 74269207 572519960 /nfs/dbraw/zinc/51/99/60/572519960.db2.gz SONSKTAIRHKDAC-LLVKDONJSA-N 0 0 192.262 0.804 10 0 ACAERN CC(=O)CC(=O)NC[C@@H]1CCC[C@@H]1O 84239045 572520002 /nfs/dbraw/zinc/52/00/02/572520002.db2.gz SKTMFXHMPUYRDU-IUCAKERBSA-N 0 0 199.250 0.243 10 0 ACAERN CCOC(=O)[C@]1(NC=O)C[C@@H]1CC 238288212 572520045 /nfs/dbraw/zinc/52/00/45/572520045.db2.gz VDBCTWWJSNZJIE-CBAPKCEASA-N 0 0 185.223 0.464 10 0 ACAERN CC[C@@H](OC)C(CC)(CO)CO 238287752 572521817 /nfs/dbraw/zinc/52/18/17/572521817.db2.gz JODJWXSHMIVASG-MRVPVSSYSA-N 0 0 176.256 0.792 10 0 ACAERN NN1CCOC[C@@H]1Cc1ccccc1 74269209 572520071 /nfs/dbraw/zinc/52/00/71/572520071.db2.gz SONSKTAIRHKDAC-NSHDSACASA-N 0 0 192.262 0.804 10 0 ACAERN C[C@H](O)[C@@H](C)NCc1cocn1 308050746 572520091 /nfs/dbraw/zinc/52/00/91/572520091.db2.gz RYPACLHGCWVUAQ-RQJHMYQMSA-N 0 0 170.212 0.534 10 0 ACAERN CCc1cc(C[NH2+][C@@H](C)CO)n(C)n1 84243942 572520117 /nfs/dbraw/zinc/52/01/17/572520117.db2.gz WLQLMDUUWGCBRP-QMMMGPOBSA-N 0 0 197.282 0.453 10 0 ACAERN CCOC(=O)N[C@H](COC)[C@@H](C)O 238284940 572520122 /nfs/dbraw/zinc/52/01/22/572520122.db2.gz NTOMEIBQFBEBSK-RNFRBKRXSA-N 0 0 191.227 0.128 10 0 ACAERN Cn1nnnc1Oc1ccccc1N 62939330 572520135 /nfs/dbraw/zinc/52/01/35/572520135.db2.gz CQGURPAEAWPOJK-UHFFFAOYSA-N 0 0 191.194 0.585 10 0 ACAERN C[C@@H]1CCC[N@@H+]1C[C@](C)(N)C(=O)[O-] 45221397 572520140 /nfs/dbraw/zinc/52/01/40/572520140.db2.gz VKVGQEMUAPMWDD-APPZFPTMSA-N 0 0 186.255 0.273 10 0 ACAERN Cc1cc(-n2nnc(N)c2C)n(C)n1 74269594 572520180 /nfs/dbraw/zinc/52/01/80/572520180.db2.gz AJALNDUBFOYITH-UHFFFAOYSA-N 0 0 192.226 0.200 10 0 ACAERN CC(C)O[C@H]1C[NH2+]C[C@H]1F 114488198 572520196 /nfs/dbraw/zinc/52/01/96/572520196.db2.gz QSOPAZFKUKGTTD-RQJHMYQMSA-N 0 0 147.193 0.721 10 0 ACAERN Cc1nc(N)c2c(n1)CCN(C)[C@@H]2C 74268756 572520199 /nfs/dbraw/zinc/52/01/99/572520199.db2.gz PUWDAGQUVULZKK-ZCFIWIBFSA-N 0 0 192.266 0.916 10 0 ACAERN C[C@H]1c2c(N)ncnc2C[C@@H](C)N1C 74268742 572520226 /nfs/dbraw/zinc/52/02/26/572520226.db2.gz LDFDGRNFFIXZRC-RQJHMYQMSA-N 0 0 192.266 0.996 10 0 ACAERN CC[C@@H](OC)[C@H]([NH2+]C)C(=O)[O-] 238288233 572520227 /nfs/dbraw/zinc/52/02/27/572520227.db2.gz FIFXZVKECPKECA-RITPCOANSA-N 0 0 161.201 0.084 10 0 ACAERN CCONCc1cc(C)nn1C 84244757 572520228 /nfs/dbraw/zinc/52/02/28/572520228.db2.gz AFYZMNYWSUXYCF-UHFFFAOYSA-N 0 0 169.228 0.770 10 0 ACAERN C[C@H]1C[C@@H]1CC(=O)N(C)CCO 308050755 572520248 /nfs/dbraw/zinc/52/02/48/572520248.db2.gz RZCOUIXHYUGYGG-JGVFFNPUSA-N 0 0 171.240 0.483 10 0 ACAERN C[C@H](O)[C@H](C)NCc1cocn1 308050743 572520252 /nfs/dbraw/zinc/52/02/52/572520252.db2.gz RYPACLHGCWVUAQ-BQBZGAKWSA-N 0 0 170.212 0.534 10 0 ACAERN CCOC(=O)[C@]1(C(N)=O)C[C@H]1C 238284408 572520258 /nfs/dbraw/zinc/52/02/58/572520258.db2.gz ACGSOPRNYVHDCV-SVGQVSJJSA-N 0 0 171.196 0.061 10 0 ACAERN CC(C)[C@H](O)CC(=O)NCCF 308050470 572520263 /nfs/dbraw/zinc/52/02/63/572520263.db2.gz RVPSXWJCVPUSSD-SSDOTTSWSA-N 0 0 177.219 0.479 10 0 ACAERN CCSC[C@H](C(=O)OC)[C@@H](C)O 238284917 572520290 /nfs/dbraw/zinc/52/02/90/572520290.db2.gz RPMCXYLXKAXILX-RQJHMYQMSA-N 0 0 192.280 0.910 10 0 ACAERN C/C=C\C[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] 308050848 572520332 /nfs/dbraw/zinc/52/03/32/572520332.db2.gz CFEVYGHNTOQBID-ZCMHJKFASA-N 0 0 185.223 0.082 10 0 ACAERN CCCN1C=C[C@H]1O[C@H]1CNC1=O 308050229 572520393 /nfs/dbraw/zinc/52/03/93/572520393.db2.gz GGMRFECEOGFMTG-JGVFFNPUSA-N 0 0 182.223 0.067 10 0 ACAERN CCOC(=O)c1ncn(C(C)=O)c1N 238284430 572520430 /nfs/dbraw/zinc/52/04/30/572520430.db2.gz WIFSZXFENSASNK-UHFFFAOYSA-N 0 0 197.194 0.302 10 0 ACAERN CC(C)[C@@]1(O)CCS(=O)(=O)C1 62961864 572520441 /nfs/dbraw/zinc/52/04/41/572520441.db2.gz FYCLVQBUTBHWFA-SSDOTTSWSA-N 0 0 178.253 0.192 10 0 ACAERN C/C=C(\C)C(=O)NC[C@H](C)CO 308051069 572520477 /nfs/dbraw/zinc/52/04/77/572520477.db2.gz SANQWVDEZLBCCQ-PUSOHNNWSA-N 0 0 171.240 0.697 10 0 ACAERN CCOC(=O)N[C@H](OC)[C@@H](C)CO 238285079 572520528 /nfs/dbraw/zinc/52/05/28/572520528.db2.gz MEIWKNGAYQMJON-NKWVEPMBSA-N 0 0 191.227 0.333 10 0 ACAERN CC(C)OC[C@]1(CO)CCOC1 308050742 572520541 /nfs/dbraw/zinc/52/05/41/572520541.db2.gz RYNHCHANNZJBRQ-VIFPVBQESA-N 0 0 174.240 0.810 10 0 ACAERN CC[C@@](C)(CCO)C(=O)OC 238288158 572520561 /nfs/dbraw/zinc/52/05/61/572520561.db2.gz ONXHGXNVFTZRCL-QMMMGPOBSA-N 0 0 160.213 0.958 10 0 ACAERN CCCN(C)C[C@](C)([NH2+]C)C(=O)[O-] 45264354 572520572 /nfs/dbraw/zinc/52/05/72/572520572.db2.gz PQJSTUFULSQDIM-VIFPVBQESA-N 0 0 188.271 0.391 10 0 ACAERN CCOC[C@@H](O)Cc1cc(C)nn1C 84264618 572520580 /nfs/dbraw/zinc/52/05/80/572520580.db2.gz MDWBEGCBBQGKQC-JTQLQIEISA-N 0 0 198.266 0.668 10 0 ACAERN CC(C)C[C@H]([NH3+])[C@@H](O)[C@H](C)C(=O)[O-] 308049815 572520586 /nfs/dbraw/zinc/52/05/86/572520586.db2.gz KJSOOHPCAWNKHV-FXQIFTODSA-N 0 0 189.255 0.441 10 0 ACAERN CCCn1cc([C@@H]2CNC(=O)O2)nn1 714473539 572520610 /nfs/dbraw/zinc/52/06/10/572520610.db2.gz RYMMLTYLCLTYNO-ZETCQYMHSA-N 0 0 196.210 0.469 10 0 ACAERN C[C@H]1C[C@H]1CC(=O)N(C)CCO 308050757 572520622 /nfs/dbraw/zinc/52/06/22/572520622.db2.gz RZCOUIXHYUGYGG-YUMQZZPRSA-N 0 0 171.240 0.483 10 0 ACAERN C[C@@H]1C[C@H]1CC(=O)N(C)CCO 308050756 572520625 /nfs/dbraw/zinc/52/06/25/572520625.db2.gz RZCOUIXHYUGYGG-SFYZADRCSA-N 0 0 171.240 0.483 10 0 ACAERN CCOC(=O)N[C@H](COC)[C@H](C)O 238284954 572520628 /nfs/dbraw/zinc/52/06/28/572520628.db2.gz NTOMEIBQFBEBSK-NKWVEPMBSA-N 0 0 191.227 0.128 10 0 ACAERN Cc1coc([C@@H](N)Cc2c[nH]cn2)n1 74269800 572520661 /nfs/dbraw/zinc/52/06/61/572520661.db2.gz DIESRTADBAZYRP-QMMMGPOBSA-N 0 0 192.222 0.949 10 0 ACAERN C[C@@H]1CC[N@H+](C[C@](C)(N)C(=O)[O-])C1 45273517 572520702 /nfs/dbraw/zinc/52/07/02/572520702.db2.gz VOIHEIQMQQYMLB-APPZFPTMSA-N 0 0 186.255 0.130 10 0 ACAERN [NH3+][C@H](C(=O)[O-])C1(c2cccnc2)CC1 74270190 572520705 /nfs/dbraw/zinc/52/07/05/572520705.db2.gz YYLBVSREYNERFB-MRVPVSSYSA-N 0 0 192.218 0.525 10 0 ACAERN Cc1ccc2c(n1)[C@@H](C(=O)[O-])[NH2+]CC2 74270171 572520709 /nfs/dbraw/zinc/52/07/09/572520709.db2.gz LXDJTCQXDAJCJD-VIFPVBQESA-N 0 0 192.218 0.661 10 0 ACAERN CCn1cc(Nc2nnnn2C)cn1 62938975 572520715 /nfs/dbraw/zinc/52/07/15/572520715.db2.gz LFDZPFQUTZQBGY-UHFFFAOYSA-N 0 0 193.214 0.170 10 0 ACAERN CCc1cc(CC(=O)COC)n(C)n1 84263783 572520736 /nfs/dbraw/zinc/52/07/36/572520736.db2.gz YEXKBWCZNYCDOD-UHFFFAOYSA-N 0 0 196.250 0.741 10 0 ACAERN CC(=O)c1ccc2c(c1)[C@H](O)[C@@H](N)N2 74270233 572520784 /nfs/dbraw/zinc/52/07/84/572520784.db2.gz AQLWRODYDANIHG-UWVGGRQHSA-N 0 0 192.218 0.633 10 0 ACAERN Cc1cc(Cc2oncc2N)n(C)n1 74269892 572520795 /nfs/dbraw/zinc/52/07/95/572520795.db2.gz ZSTPKBOFPFVOJH-UHFFFAOYSA-N 0 0 192.222 0.890 10 0 ACAERN CCOC[C@@H]1CCCN1C(N)=O 238287633 572520817 /nfs/dbraw/zinc/52/08/17/572520817.db2.gz ZRHBOWICALWORL-ZETCQYMHSA-N 0 0 172.228 0.566 10 0 ACAERN CCOC(=O)[C@]1(NC=O)C[C@@H]1C(C)C 238288195 572520830 /nfs/dbraw/zinc/52/08/30/572520830.db2.gz QWLWMBFPRRJFAG-SCZZXKLOSA-N 0 0 199.250 0.710 10 0 ACAERN O=C1CC(C2CCOCC2)CC(=O)N1 62950934 572520857 /nfs/dbraw/zinc/52/08/57/572520857.db2.gz KIUUDFCLCREJSW-UHFFFAOYSA-N 0 0 197.234 0.466 10 0 ACAERN CN[C@H]1C(=O)c2ccc(N)cc2[C@@H]1O 74270141 572520911 /nfs/dbraw/zinc/52/09/11/572520911.db2.gz HVHSAFQLLFDDPD-WPRPVWTQSA-N 0 0 192.218 0.087 10 0 ACAERN Cc1nc(C)c2c(n1)C[C@H](O)CC2=O 74270208 572520940 /nfs/dbraw/zinc/52/09/40/572520940.db2.gz WPMKWTNEXHBPQJ-ZETCQYMHSA-N 0 0 192.218 0.583 10 0 ACAERN C[C@H]1CC[N@H+](C[C@](C)(N)C(=O)[O-])C1 45273519 572520944 /nfs/dbraw/zinc/52/09/44/572520944.db2.gz VOIHEIQMQQYMLB-CBAPKCEASA-N 0 0 186.255 0.130 10 0 ACAERN CCSC[C@H](C(=O)[O-])[NH+](C)C 238284526 572520971 /nfs/dbraw/zinc/52/09/71/572520971.db2.gz APERRPLOHFYTGR-ZCFIWIBFSA-N 0 0 177.269 0.754 10 0 ACAERN COC[C@H](O)CCc1cc(C)nn1C 84266662 572520976 /nfs/dbraw/zinc/52/09/76/572520976.db2.gz LLTQWTNPWSIAMP-SNVBAGLBSA-N 0 0 198.266 0.668 10 0 ACAERN COC[C@@H](O)Cc1cc(C)nn1C 84264191 572520986 /nfs/dbraw/zinc/52/09/86/572520986.db2.gz YBSSNUKMSDEMTH-VIFPVBQESA-N 0 0 184.239 0.278 10 0 ACAERN CCOCC(=O)Cc1cc(C)nn1C 84264124 572520996 /nfs/dbraw/zinc/52/09/96/572520996.db2.gz KZJYZEXZNXGDLA-UHFFFAOYSA-N 0 0 196.250 0.877 10 0 ACAERN CCOC(=O)/C(C)=C/[C@H]1CCC(=O)N1 238284483 572521021 /nfs/dbraw/zinc/52/10/21/572521021.db2.gz IIETTWVVCVZZJA-HYDMIIDASA-N 0 0 197.234 0.774 10 0 ACAERN CC[NH2+][C@H]1CN(C)CC[C@H]1C(=O)[O-] 250657546 572521045 /nfs/dbraw/zinc/52/10/45/572521045.db2.gz QAEZCAFZRWMRRC-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN CN[C@@H]1C(=O)c2ccc(N)cc2[C@@H]1O 74270143 572521063 /nfs/dbraw/zinc/52/10/63/572521063.db2.gz HVHSAFQLLFDDPD-SCZZXKLOSA-N 0 0 192.218 0.087 10 0 ACAERN COc1ccccc1[C@@H]1NC(=O)[C@@H]1N 74270257 572521073 /nfs/dbraw/zinc/52/10/73/572521073.db2.gz IOVMQFZQDUGKJA-BDAKNGLRSA-N 0 0 192.218 0.193 10 0 ACAERN CCOC(=O)[C@]1(NC(C)=O)CCN=N1 238287798 572521183 /nfs/dbraw/zinc/52/11/83/572521183.db2.gz DGAJWCZFCCKOAW-QMMMGPOBSA-N 0 0 199.210 0.238 10 0 ACAERN Cn1nnnc1Nc1cccc(N)c1 62938832 572521195 /nfs/dbraw/zinc/52/11/95/572521195.db2.gz VQQUUNHJHHTFRG-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CCOC(=O)[C@]1(NC=O)C[C@H]1CC 238288269 572521236 /nfs/dbraw/zinc/52/12/36/572521236.db2.gz VDBCTWWJSNZJIE-APPZFPTMSA-N 0 0 185.223 0.464 10 0 ACAERN Cn1nnnc1Oc1cccc(O)c1 62939483 572521248 /nfs/dbraw/zinc/52/12/48/572521248.db2.gz FQHCSMWGONJSOG-UHFFFAOYSA-N 0 0 192.178 0.708 10 0 ACAERN CCOC(=O)/C(C)=C/[C@H](O)CCO 238284455 572521267 /nfs/dbraw/zinc/52/12/67/572521267.db2.gz YOWXHZJDEIASHT-HYDMIIDASA-N 0 0 188.223 0.239 10 0 ACAERN CN1c2cc(C=O)[nH]c2[C@H]2COC[C@@H]21 74270344 572521275 /nfs/dbraw/zinc/52/12/75/572521275.db2.gz SWTGGIHZDHWXJN-CBAPKCEASA-N 0 0 192.218 0.759 10 0 ACAERN Cc1cnc(CNCc2c[nH]cn2)o1 235957753 572521375 /nfs/dbraw/zinc/52/13/75/572521375.db2.gz NJSSQHBEYNAPSN-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN CCc1ncnc(SCCO)n1 238287933 572521471 /nfs/dbraw/zinc/52/14/71/572521471.db2.gz RJOOGVXGUBHLNT-UHFFFAOYSA-N 0 0 185.252 0.518 10 0 ACAERN C[C@H]1Cc2cccnc2[C@H](C(=O)[O-])[NH2+]1 74270160 572521493 /nfs/dbraw/zinc/52/14/93/572521493.db2.gz FIPXSWYRDYEHLI-IMTBSYHQSA-N 0 0 192.218 0.742 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]2COC[C@@H]21 250655695 572521517 /nfs/dbraw/zinc/52/15/17/572521517.db2.gz NSIAZRQIXRUVCV-BWZBUEFSSA-N 0 0 185.223 0.086 10 0 ACAERN CCOC(=O)/C(NC=O)=C(\C)CC 238285025 572521535 /nfs/dbraw/zinc/52/15/35/572521535.db2.gz ZORNQMQCXNIEPC-FPLPWBNLSA-N 0 0 185.223 0.980 10 0 ACAERN CCOC[C@H](O)Cc1cc(C)nn1C 84264616 572521538 /nfs/dbraw/zinc/52/15/38/572521538.db2.gz MDWBEGCBBQGKQC-SNVBAGLBSA-N 0 0 198.266 0.668 10 0 ACAERN CN(C)[C@@H](C(=O)[O-])[C@H]1CCC[N@@H+]1C 250654173 572521557 /nfs/dbraw/zinc/52/15/57/572521557.db2.gz XKQYFILABVQNDC-HTQZYQBOSA-N 0 0 186.255 0.095 10 0 ACAERN Cc1cc2c(cn1)CC[NH2+][C@@H]2C(=O)[O-] 74270178 572521558 /nfs/dbraw/zinc/52/15/58/572521558.db2.gz DQJWUUQYWYCGRB-VIFPVBQESA-N 0 0 192.218 0.661 10 0 ACAERN CCOC[C@@H](C)O[C@@H](C)CO 238285038 572521564 /nfs/dbraw/zinc/52/15/64/572521564.db2.gz UETAFWAESINOSO-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN C[N@@H+]1CCC[C@H]1[C@H](C(=O)[O-])N1CCC1 250652964 572521570 /nfs/dbraw/zinc/52/15/70/572521570.db2.gz XCLWIYLHESHPET-DTWKUNHWSA-N 0 0 198.266 0.240 10 0 ACAERN Nc1ncc([C@@H]2CC(=O)CCN2)cn1 74269764 572521571 /nfs/dbraw/zinc/52/15/71/572521571.db2.gz PJAGIJAHXOPTSL-QMMMGPOBSA-N 0 0 192.222 0.052 10 0 ACAERN CCOC(=O)[C@]1(NC=O)C[C@@H]1C 238288172 572521573 /nfs/dbraw/zinc/52/15/73/572521573.db2.gz CAQKXBGFZJHACN-XPUUQOCRSA-N 0 0 171.196 0.074 10 0 ACAERN CCc1cc(C[C@H](O)COC)n(C)n1 84264197 572521587 /nfs/dbraw/zinc/52/15/87/572521587.db2.gz SRNRVGHILNSUIB-JTQLQIEISA-N 0 0 198.266 0.532 10 0 ACAERN COc1cccc([C@@H]2NC(=O)[C@H]2N)c1 74270240 572521658 /nfs/dbraw/zinc/52/16/58/572521658.db2.gz XRKILNHRUCNHCR-IUCAKERBSA-N 0 0 192.218 0.193 10 0 ACAERN CN1CC[C@@H]([NH2+]C2CC2)[C@@H](C(=O)[O-])C1 250658620 572521663 /nfs/dbraw/zinc/52/16/63/572521663.db2.gz YGTXKEFMJOTJFM-DTWKUNHWSA-N 0 0 198.266 0.143 10 0 ACAERN Cc1cc2c(cn1)CC[NH2+][C@H]2C(=O)[O-] 74270181 572521834 /nfs/dbraw/zinc/52/18/34/572521834.db2.gz DQJWUUQYWYCGRB-SECBINFHSA-N 0 0 192.218 0.661 10 0 ACAERN COCC[C@@H](O)Cc1cc(C)nn1C 84264170 572521872 /nfs/dbraw/zinc/52/18/72/572521872.db2.gz UCNCSWQQIIIOGA-SNVBAGLBSA-N 0 0 198.266 0.668 10 0 ACAERN CCc1cc(CCCO)n(C)n1 84267945 572521894 /nfs/dbraw/zinc/52/18/94/572521894.db2.gz DXRBGYNMTWTHGG-UHFFFAOYSA-N 0 0 168.240 0.907 10 0 ACAERN CCOC(=O)N[C@H](C[C@@H](C)O)OC 238284980 572521895 /nfs/dbraw/zinc/52/18/95/572521895.db2.gz FKYNPHHAKUQVGT-RQJHMYQMSA-N 0 0 191.227 0.476 10 0 ACAERN Cc1nnc(CNC[C@@H](O)C2CC2)o1 235951229 572521911 /nfs/dbraw/zinc/52/19/11/572521911.db2.gz TWHYOFGWFQRRLU-MRVPVSSYSA-N 0 0 197.238 0.239 10 0 ACAERN CN[C@@H]1C(=O)c2ccc(N)cc2[C@H]1O 74270138 572521916 /nfs/dbraw/zinc/52/19/16/572521916.db2.gz HVHSAFQLLFDDPD-PSASIEDQSA-N 0 0 192.218 0.087 10 0 ACAERN C[N@@H+]1CCCC[C@H]1[C@H](CO)C(=O)[O-] 250664691 572521938 /nfs/dbraw/zinc/52/19/38/572521938.db2.gz ZLWSOHZJDJLAFE-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN CC[C@@H](OC)[C@@H]([NH2+]C)C(=O)[O-] 238287955 572521973 /nfs/dbraw/zinc/52/19/73/572521973.db2.gz FIFXZVKECPKECA-PHDIDXHHSA-N 0 0 161.201 0.084 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]2COCC[C@@H]21 250667011 572521983 /nfs/dbraw/zinc/52/19/83/572521983.db2.gz ZXWBIEOZLIMGQA-CIUDSAMLSA-N 0 0 199.250 0.428 10 0 ACAERN Cc1ncc2c(n1)C[C@H](CO)CC2=O 74270217 572521995 /nfs/dbraw/zinc/52/19/95/572521995.db2.gz FHCVSPWENQPGDP-ZETCQYMHSA-N 0 0 192.218 0.522 10 0 ACAERN CCOC(=O)N[C@H](C[C@H](C)O)OC 238284993 572522023 /nfs/dbraw/zinc/52/20/23/572522023.db2.gz FKYNPHHAKUQVGT-BQBZGAKWSA-N 0 0 191.227 0.476 10 0 ACAERN c1nc2c(ccc3nnnnc32)[nH]1 45238295 572522057 /nfs/dbraw/zinc/52/20/57/572522057.db2.gz UEPLVECACQOKLR-UHFFFAOYSA-N 0 0 172.151 0.296 10 0 ACAERN COC[C@@](C)(O)Cc1cc(C)nn1C 84262034 572522086 /nfs/dbraw/zinc/52/20/86/572522086.db2.gz AJKUSMUFLRRMSB-JTQLQIEISA-N 0 0 198.266 0.668 10 0 ACAERN CCNCC(=O)OC1CC1 713274987 572522098 /nfs/dbraw/zinc/52/20/98/572522098.db2.gz BIBALLABDYNLCX-UHFFFAOYSA-N 0 0 143.186 0.302 10 0 ACAERN COc1cccc([C@H]2NC(=O)[C@@H]2N)c1 74270243 572522118 /nfs/dbraw/zinc/52/21/18/572522118.db2.gz XRKILNHRUCNHCR-RKDXNWHRSA-N 0 0 192.218 0.193 10 0 ACAERN CCn1nc(C)cc1C[C@H](O)COC 84264186 572522138 /nfs/dbraw/zinc/52/21/38/572522138.db2.gz MLTWIKVGIZYPIR-JTQLQIEISA-N 0 0 198.266 0.761 10 0 ACAERN COCCC1(C)CC(=O)NC(=O)C1 62950962 572522174 /nfs/dbraw/zinc/52/21/74/572522174.db2.gz YCXFETXXBRWOGS-UHFFFAOYSA-N 0 0 185.223 0.466 10 0 ACAERN COCCC(=O)Cc1cc(C)nn1C 84263777 572522251 /nfs/dbraw/zinc/52/22/51/572522251.db2.gz XSBXBSYVMDEMFW-UHFFFAOYSA-N 0 0 196.250 0.877 10 0 ACAERN CC[C@@H](O)c1c[nH]c(C(=O)C=O)n1 238285132 572522259 /nfs/dbraw/zinc/52/22/59/572522259.db2.gz JWFDGGGOMCOHLU-ZCFIWIBFSA-N 0 0 182.179 0.235 10 0 ACAERN CO[C@@H](C1=N[C@@H](C)C(=O)N1)C1CC1 234761010 572522274 /nfs/dbraw/zinc/52/22/74/572522274.db2.gz JFPRPRVGMRUGQG-CAHLUQPWSA-N 0 0 182.223 0.328 10 0 ACAERN COCC(=O)Cc1cc(C)nn1C 84263792 572522319 /nfs/dbraw/zinc/52/23/19/572522319.db2.gz IXRHBOFBKUCNFW-UHFFFAOYSA-N 0 0 182.223 0.487 10 0 ACAERN Nc1nonc1-c1cn2cc[nH]c2n1 74275224 572522367 /nfs/dbraw/zinc/52/23/67/572522367.db2.gz KTTALKDNQFZNET-UHFFFAOYSA-N 0 0 190.166 0.295 10 0 ACAERN C=CNC(=O)CCC(=O)N[C@H](C)CC 238286324 572522382 /nfs/dbraw/zinc/52/23/82/572522382.db2.gz VMHIIOUYULLOMT-MRVPVSSYSA-N 0 0 198.266 0.941 10 0 ACAERN CCOC(=O)[C@]1(NC=O)CC1(C)C 238288156 572522403 /nfs/dbraw/zinc/52/24/03/572522403.db2.gz DBDJBRFENIXKHB-SECBINFHSA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)[C@]1(O)CCS(=O)(=O)C1 62961863 572522437 /nfs/dbraw/zinc/52/24/37/572522437.db2.gz FYCLVQBUTBHWFA-ZETCQYMHSA-N 0 0 178.253 0.192 10 0 ACAERN Cc1ccc2c(n1)[C@H](C(=O)[O-])[NH2+]CC2 74270169 572522454 /nfs/dbraw/zinc/52/24/54/572522454.db2.gz LXDJTCQXDAJCJD-SECBINFHSA-N 0 0 192.218 0.661 10 0 ACAERN CCOC(=O)CNCC(=O)CC 238287952 572522464 /nfs/dbraw/zinc/52/24/64/572522464.db2.gz TUXKESPQBGGOMI-UHFFFAOYSA-N 0 0 173.212 0.118 10 0 ACAERN CCOC(=O)[C@]1(NC=O)C[C@H]1C(C)C 238288251 572522476 /nfs/dbraw/zinc/52/24/76/572522476.db2.gz QWLWMBFPRRJFAG-WPRPVWTQSA-N 0 0 199.250 0.710 10 0 ACAERN Cc1nc(C)c2c(n1)C[C@@H](O)CC2=O 74270211 572522502 /nfs/dbraw/zinc/52/25/02/572522502.db2.gz WPMKWTNEXHBPQJ-SSDOTTSWSA-N 0 0 192.218 0.583 10 0 ACAERN CCn1nc(C)cc1CC(=O)COC 84263789 572522526 /nfs/dbraw/zinc/52/25/26/572522526.db2.gz YZKVBACWVGHRLR-UHFFFAOYSA-N 0 0 196.250 0.969 10 0 ACAERN CC(C)[C@@H]1Nc2nnccc2NC1=O 74269762 572522543 /nfs/dbraw/zinc/52/25/43/572522543.db2.gz QVHJPGRQDJGGMJ-ZETCQYMHSA-N 0 0 192.222 0.865 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]2COCC[C@H]21 250667021 572522636 /nfs/dbraw/zinc/52/26/36/572522636.db2.gz ZXWBIEOZLIMGQA-XHNCKOQMSA-N 0 0 199.250 0.428 10 0 ACAERN CCOC(=O)[C@]1(NC=O)C[C@H]1C 238288239 572522640 /nfs/dbraw/zinc/52/26/40/572522640.db2.gz CAQKXBGFZJHACN-SVRRBLITSA-N 0 0 171.196 0.074 10 0 ACAERN C/C=C(/CCO)C(=O)OCC 238284651 572522652 /nfs/dbraw/zinc/52/26/52/572522652.db2.gz NVFDLQMVGAFICH-CLTKARDFSA-N 0 0 158.197 0.878 10 0 ACAERN COc1cccc([C@@H]2NC(=O)[C@@H]2N)c1 74270246 572522664 /nfs/dbraw/zinc/52/26/64/572522664.db2.gz XRKILNHRUCNHCR-BDAKNGLRSA-N 0 0 192.218 0.193 10 0 ACAERN CCOC(=O)CNCCC(C)=O 238288095 572522679 /nfs/dbraw/zinc/52/26/79/572522679.db2.gz YGLLWVWJQJNYAE-UHFFFAOYSA-N 0 0 173.212 0.118 10 0 ACAERN CCOC(=O)N[C@H](OC)[C@H](C)CO 238285099 572522694 /nfs/dbraw/zinc/52/26/94/572522694.db2.gz MEIWKNGAYQMJON-RNFRBKRXSA-N 0 0 191.227 0.333 10 0 ACAERN COCC[C@H](O)Cc1cc(C)nn1C 84264174 572522714 /nfs/dbraw/zinc/52/27/14/572522714.db2.gz UCNCSWQQIIIOGA-JTQLQIEISA-N 0 0 198.266 0.668 10 0 ACAERN O=C1C[C@H](O)Cc2[nH]c(C3CC3)nc21 74270204 572522717 /nfs/dbraw/zinc/52/27/17/572522717.db2.gz KFHKIQALXJFJRO-ZCFIWIBFSA-N 0 0 192.218 0.777 10 0 ACAERN CCNC(=O)CCOC(C)=O 238284772 572522720 /nfs/dbraw/zinc/52/27/20/572522720.db2.gz HXMSZQRPIYNJAA-UHFFFAOYSA-N 0 0 159.185 0.076 10 0 ACAERN CC(=O)c1ccc2c(c1)[C@@H](O)[C@@H](N)N2 74270235 572522724 /nfs/dbraw/zinc/52/27/24/572522724.db2.gz AQLWRODYDANIHG-ZJUUUORDSA-N 0 0 192.218 0.633 10 0 ACAERN COc1ccccc1[C@@H]1NC(=O)[C@H]1N 74270252 572522757 /nfs/dbraw/zinc/52/27/57/572522757.db2.gz IOVMQFZQDUGKJA-IUCAKERBSA-N 0 0 192.218 0.193 10 0 ACAERN Cc1ncc2c(n1)C[C@@H](CO)CC2=O 74270220 572522766 /nfs/dbraw/zinc/52/27/66/572522766.db2.gz FHCVSPWENQPGDP-SSDOTTSWSA-N 0 0 192.218 0.522 10 0 ACAERN COc1ccccc1[C@H]1NC(=O)[C@@H]1N 74270254 572522771 /nfs/dbraw/zinc/52/27/71/572522771.db2.gz IOVMQFZQDUGKJA-RKDXNWHRSA-N 0 0 192.218 0.193 10 0 ACAERN Cc1cncc2c1[C@@H](C(=O)[O-])[NH2+]CC2 74270176 572522780 /nfs/dbraw/zinc/52/27/80/572522780.db2.gz UPYVXQVLCPWNIR-VIFPVBQESA-N 0 0 192.218 0.661 10 0 ACAERN Cc1cn([C@@H]2CCOC2)c(N)[nH+]1 235957802 572522799 /nfs/dbraw/zinc/52/27/99/572522799.db2.gz BYPLMJHALJBLJN-SSDOTTSWSA-N 0 0 167.212 0.735 10 0 ACAERN CCc1cc(C[C@@H](O)COC)n(C)n1 84264199 572522845 /nfs/dbraw/zinc/52/28/45/572522845.db2.gz SRNRVGHILNSUIB-SNVBAGLBSA-N 0 0 198.266 0.532 10 0 ACAERN COC[C@H](O)Cc1cc(C)nn1C 84264195 572522864 /nfs/dbraw/zinc/52/28/64/572522864.db2.gz YBSSNUKMSDEMTH-SECBINFHSA-N 0 0 184.239 0.278 10 0 ACAERN C[C@H]1Cc2cccnc2[C@@H](C(=O)[O-])[NH2+]1 74270166 572522916 /nfs/dbraw/zinc/52/29/16/572522916.db2.gz FIPXSWYRDYEHLI-RCOVLWMOSA-N 0 0 192.218 0.742 10 0 ACAERN CN(C)[C@@H]1CCC[N@H+](C)[C@@H]1C(=O)[O-] 250663582 572522920 /nfs/dbraw/zinc/52/29/20/572522920.db2.gz ZGKSGFQBHFZNIH-SFYZADRCSA-N 0 0 186.255 0.095 10 0 ACAERN Nc1n[nH]c(-c2ccc(N)c(F)c2)n1 63010065 572523584 /nfs/dbraw/zinc/52/35/84/572523584.db2.gz LJSOHRRNYHQIBU-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN C[C@@H]1Cc2cccnc2[C@H](C(=O)[O-])[NH2+]1 74270157 572523003 /nfs/dbraw/zinc/52/30/03/572523003.db2.gz FIPXSWYRDYEHLI-HZGVNTEJSA-N 0 0 192.218 0.742 10 0 ACAERN COc1cc(C)c2c(n1)CNCC2=O 74270213 572523589 /nfs/dbraw/zinc/52/35/89/572523589.db2.gz UWHKTGVBSLIXKF-UHFFFAOYSA-N 0 0 192.218 0.685 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1(c2cccnc2)CC1 74270193 572523076 /nfs/dbraw/zinc/52/30/76/572523076.db2.gz YYLBVSREYNERFB-QMMMGPOBSA-N 0 0 192.218 0.525 10 0 ACAERN COC[C@@H](O)CCc1cc(C)nn1C 84266660 572523085 /nfs/dbraw/zinc/52/30/85/572523085.db2.gz LLTQWTNPWSIAMP-JTQLQIEISA-N 0 0 198.266 0.668 10 0 ACAERN OC(O)c1nc2ccccc2[nH]1 45238540 572523158 /nfs/dbraw/zinc/52/31/58/572523158.db2.gz NOYCWHAVFPTJGQ-UHFFFAOYSA-N 0 0 164.164 0.546 10 0 ACAERN C[C@@H]1Cc2cccnc2[C@@H](C(=O)[O-])[NH2+]1 74270163 572523209 /nfs/dbraw/zinc/52/32/09/572523209.db2.gz FIPXSWYRDYEHLI-MUWHJKNJSA-N 0 0 192.218 0.742 10 0 ACAERN Cc1cn(C)nc1-c1cnc(CN)o1 74269831 572523274 /nfs/dbraw/zinc/52/32/74/572523274.db2.gz NLMNKJHXNLBKCJ-UHFFFAOYSA-N 0 0 192.222 0.842 10 0 ACAERN O=C1C[C@@H](O)Cc2[nH]c(C3CC3)nc21 74270206 572523336 /nfs/dbraw/zinc/52/33/36/572523336.db2.gz KFHKIQALXJFJRO-LURJTMIESA-N 0 0 192.218 0.777 10 0 ACAERN CO[C@@H]1CCCN(c2nnc(N)o2)C1 234761155 572523342 /nfs/dbraw/zinc/52/33/42/572523342.db2.gz HVVANFJZZPQLDO-ZCFIWIBFSA-N 0 0 198.226 0.267 10 0 ACAERN Cc1cncc2c1[C@H](C(=O)[O-])[NH2+]CC2 74270173 572523361 /nfs/dbraw/zinc/52/33/61/572523361.db2.gz UPYVXQVLCPWNIR-SECBINFHSA-N 0 0 192.218 0.661 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@H]2COCC[C@H]21 250665212 572523362 /nfs/dbraw/zinc/52/33/62/572523362.db2.gz ZOPVPVYPAIUBNS-DJLDLDEBSA-N 0 0 199.250 0.428 10 0 ACAERN CC[C@@H](OC)C(C)(CO)CO 238287339 572523402 /nfs/dbraw/zinc/52/34/02/572523402.db2.gz RNOCENHIMBIQLJ-SSDOTTSWSA-N 0 0 162.229 0.402 10 0 ACAERN CC(=O)c1ccc2c(c1)[C@H](O)[C@H](N)N2 74270226 572523416 /nfs/dbraw/zinc/52/34/16/572523416.db2.gz AQLWRODYDANIHG-VHSXEESVSA-N 0 0 192.218 0.633 10 0 ACAERN CCn1cc(-c2nccc(=O)[nH]2)nn1 714474202 572523440 /nfs/dbraw/zinc/52/34/40/572523440.db2.gz VRSFEKGINSQVDA-UHFFFAOYSA-N 0 0 191.194 0.461 10 0 ACAERN CCOC[C@@H](O)[C@H](C)C(=O)OCC 238287405 572523451 /nfs/dbraw/zinc/52/34/51/572523451.db2.gz WEYTXIWBHPEJJQ-JGVFFNPUSA-N 0 0 190.239 0.583 10 0 ACAERN Nc1nonc1-c1cn2[nH]ccc2n1 74275227 572523467 /nfs/dbraw/zinc/52/34/67/572523467.db2.gz GMLBHZFGXMDDAA-UHFFFAOYSA-N 0 0 190.166 0.295 10 0 ACAERN CN(C)n1c(=O)[nH]c2ccccc21 45238610 572523469 /nfs/dbraw/zinc/52/34/69/572523469.db2.gz TXKDSWZTKUIADN-UHFFFAOYSA-N 0 0 177.207 0.527 10 0 ACAERN CCOC(=O)[C@]1(N)C[C@@H]1C(F)F 238287003 572523482 /nfs/dbraw/zinc/52/34/82/572523482.db2.gz COTRMGRFHDUKOG-FBCQKBJTSA-N 0 0 179.166 0.532 10 0 ACAERN COC[C@H]([NH3+])Cc1nccs1 63026364 572523494 /nfs/dbraw/zinc/52/34/94/572523494.db2.gz LBQTXLREYICFDZ-ZCFIWIBFSA-N 0 0 172.253 0.659 10 0 ACAERN CCO[C@H](CC)[C@@H]([NH3+])C(=O)[O-] 238287001 572523613 /nfs/dbraw/zinc/52/36/13/572523613.db2.gz KTVOXJVMKBCFMG-PHDIDXHHSA-N 0 0 161.201 0.213 10 0 ACAERN C[NH+](C)[C@H](c1ccccc1)[C@@H](O)CO 238287264 572523530 /nfs/dbraw/zinc/52/35/30/572523530.db2.gz PUACZVHNINBNAU-WDEREUQCSA-N 0 0 195.262 0.643 10 0 ACAERN CN(C(=O)Cn1cc(N)cn1)C1CC1 35321199 572523542 /nfs/dbraw/zinc/52/35/42/572523542.db2.gz SYIAZONHTCFGDA-UHFFFAOYSA-N 0 0 194.238 0.086 10 0 ACAERN CN(C)[C@@H](C(=O)[O-])[C@@H]1CCC[N@@H+]1C 250654177 572523559 /nfs/dbraw/zinc/52/35/59/572523559.db2.gz XKQYFILABVQNDC-JGVFFNPUSA-N 0 0 186.255 0.095 10 0 ACAERN CCn1nc(C)cc1C[C@@H](O)COC 84264187 572523724 /nfs/dbraw/zinc/52/37/24/572523724.db2.gz MLTWIKVGIZYPIR-SNVBAGLBSA-N 0 0 198.266 0.761 10 0 ACAERN COCC(=O)Cc1nccs1 63023643 572523726 /nfs/dbraw/zinc/52/37/26/572523726.db2.gz POGXYTDKXYDUIE-UHFFFAOYSA-N 0 0 171.221 0.901 10 0 ACAERN CCCNC(=N)c1cnccn1 62994656 572523816 /nfs/dbraw/zinc/52/38/16/572523816.db2.gz LDFSNBJECVMGOW-UHFFFAOYSA-N 0 0 164.212 0.802 10 0 ACAERN CC(=O)c1ccc2c(c1)[C@@H](O)[C@H](N)N2 74270229 572523874 /nfs/dbraw/zinc/52/38/74/572523874.db2.gz AQLWRODYDANIHG-NXEZZACHSA-N 0 0 192.218 0.633 10 0 ACAERN CCOC(=O)c1oc(CC)nc1C[NH3+] 238287239 572523883 /nfs/dbraw/zinc/52/38/83/572523883.db2.gz NWLVCYPVCQOSJU-UHFFFAOYSA-N 0 0 198.222 0.872 10 0 ACAERN CC[C@@H]1C(=O)OC[C@H]1CC(=O)C=O 238287398 572523921 /nfs/dbraw/zinc/52/39/21/572523921.db2.gz MNGPQATWSFDMHP-SVRRBLITSA-N 0 0 184.191 0.344 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]2COC[C@H]21 250655697 572524111 /nfs/dbraw/zinc/52/41/11/572524111.db2.gz NSIAZRQIXRUVCV-GJMOJQLCSA-N 0 0 185.223 0.086 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@@H]2COCC[C@H]21 250665213 572524155 /nfs/dbraw/zinc/52/41/55/572524155.db2.gz ZOPVPVYPAIUBNS-XHNCKOQMSA-N 0 0 199.250 0.428 10 0 ACAERN CC[C@@H]([NH3+])c1nc(CO)ccc1OC 238287036 572524162 /nfs/dbraw/zinc/52/41/62/572524162.db2.gz XQEWZBAGJLBLRP-MRVPVSSYSA-N 0 0 196.250 0.992 10 0 ACAERN COC[C@@H]([NH3+])Cc1nccs1 63026365 572524252 /nfs/dbraw/zinc/52/42/52/572524252.db2.gz LBQTXLREYICFDZ-LURJTMIESA-N 0 0 172.253 0.659 10 0 ACAERN N#CN[C@H](CO)c1ccccc1 63002200 572524274 /nfs/dbraw/zinc/52/42/74/572524274.db2.gz ZWKYABBXDQLANO-SECBINFHSA-N 0 0 162.192 0.791 10 0 ACAERN CN(C)[C@H]1CCC[N@H+](C)[C@@H]1C(=O)[O-] 250663587 572524308 /nfs/dbraw/zinc/52/43/08/572524308.db2.gz ZGKSGFQBHFZNIH-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN CCOC(=O)c1nocc1CCCO 238286907 572524316 /nfs/dbraw/zinc/52/43/16/572524316.db2.gz WCBJRVSTUKLXGU-UHFFFAOYSA-N 0 0 199.206 0.776 10 0 ACAERN CCOC[C@@H](OCC)[C@H](C)O 238287517 572524342 /nfs/dbraw/zinc/52/43/42/572524342.db2.gz XRSZRMGHCMVGKO-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN Nc1cnoc1-c1cn2[nH]ccc2n1 74276518 572524494 /nfs/dbraw/zinc/52/44/94/572524494.db2.gz XPKGIBNTMZSTPI-UHFFFAOYSA-N 0 0 189.178 0.900 10 0 ACAERN Cc1ccn(-c2nc(C)ncc2N)n1 74275955 572525471 /nfs/dbraw/zinc/52/54/71/572525471.db2.gz PCHBZEHAEWAYIY-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC[C@H](C)O[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 238286989 572524572 /nfs/dbraw/zinc/52/45/72/572524572.db2.gz SNJHAFLMGWUQDR-LYFYHCNISA-N 0 0 175.228 0.602 10 0 ACAERN C[N@@H+]1CCC[C@@H]1[C@H](C(=O)[O-])N1CCC1 250652966 572524594 /nfs/dbraw/zinc/52/45/94/572524594.db2.gz XCLWIYLHESHPET-RKDXNWHRSA-N 0 0 198.266 0.240 10 0 ACAERN N=C(c1ccco1)N1CCOCC1 62995521 572524535 /nfs/dbraw/zinc/52/45/35/572524535.db2.gz YEOJFGFKRBORLX-UHFFFAOYSA-N 0 0 180.207 0.937 10 0 ACAERN COC[C@@](O)(c1cncnc1)C1CC1 87497391 572524680 /nfs/dbraw/zinc/52/46/80/572524680.db2.gz YZAAUBVNJAZXMD-JTQLQIEISA-N 0 0 194.234 0.721 10 0 ACAERN CS(=O)(=O)CCCC(N)=S 63015010 572524689 /nfs/dbraw/zinc/52/46/89/572524689.db2.gz PUBRBMAFIRUNJL-UHFFFAOYSA-N 0 0 181.282 0.097 10 0 ACAERN Cc1cc(C)n(-c2cncnc2N)n1 74275950 572524695 /nfs/dbraw/zinc/52/46/95/572524695.db2.gz DGRRIFXVJGMTTM-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cn(Cc2ccnn2C)c(N)[nH+]1 235956299 572524712 /nfs/dbraw/zinc/52/47/12/572524712.db2.gz CZRFYBBXFPWMJX-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN CCOC[C@@H]1CC(CCO)=NO1 238287569 572524717 /nfs/dbraw/zinc/52/47/17/572524717.db2.gz ANZGNVIBBMOQBY-QMMMGPOBSA-N 0 0 173.212 0.550 10 0 ACAERN CC[NH2+][C@@H]1CN(C)CC[C@H]1C(=O)[O-] 250657545 572524861 /nfs/dbraw/zinc/52/48/61/572524861.db2.gz QAEZCAFZRWMRRC-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN CCOC[C@@H](O)P(=O)(OC)OC 238287322 572524978 /nfs/dbraw/zinc/52/49/78/572524978.db2.gz YDJGKCZACIQWJP-LURJTMIESA-N 0 0 198.155 0.827 10 0 ACAERN NCC(=O)c1c[nH]c2c(N)cccc12 74276229 572524985 /nfs/dbraw/zinc/52/49/85/572524985.db2.gz OOXHGVZSBXWOQV-UHFFFAOYSA-N 0 0 189.218 0.892 10 0 ACAERN Cc1nn(C)cc1-c1cnncc1N 74275861 572524995 /nfs/dbraw/zinc/52/49/95/572524995.db2.gz QDLPQXPYVFURDX-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COC[C@@](O)(c1nccn1C)C1CC1 87497834 572525408 /nfs/dbraw/zinc/52/54/08/572525408.db2.gz NGEOIACSYZOERX-JTQLQIEISA-N 0 0 196.250 0.664 10 0 ACAERN CCOC[C@@H](O)COC(=O)CC 238287053 572525141 /nfs/dbraw/zinc/52/51/41/572525141.db2.gz AIDBSKVECNPYAT-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN COC[C@](O)(c1ccnn1C)C1CC1 87497503 572525188 /nfs/dbraw/zinc/52/51/88/572525188.db2.gz JUJKTAADGFRCCW-SNVBAGLBSA-N 0 0 196.250 0.664 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@@H](C)OC1CC1 713276521 572525206 /nfs/dbraw/zinc/52/52/06/572525206.db2.gz LCPRDDINGMZLOY-SVRRBLITSA-N 0 0 187.239 0.617 10 0 ACAERN Cc1ccccc1-c1cn(N)c(=O)[nH]1 74276274 572525304 /nfs/dbraw/zinc/52/53/04/572525304.db2.gz XJJOWEWKACFBDR-UHFFFAOYSA-N 0 0 189.218 0.866 10 0 ACAERN COC[C@@](O)(c1ccnn1C)C1CC1 87497505 572525323 /nfs/dbraw/zinc/52/53/23/572525323.db2.gz JUJKTAADGFRCCW-JTQLQIEISA-N 0 0 196.250 0.664 10 0 ACAERN CCOC[C@@H](OC)C(=O)OCC 238287496 572525324 /nfs/dbraw/zinc/52/53/24/572525324.db2.gz LQMTVWWHWKYKPK-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN CC(C)(C)C[C@H](O)[C@H]([NH3+])CC(=O)[O-] 74275778 572525335 /nfs/dbraw/zinc/52/53/35/572525335.db2.gz AXLORWJPQYIEAU-RQJHMYQMSA-N 0 0 189.255 0.586 10 0 ACAERN CC[C@H](/C=C/CO)OC(C)=O 238287048 572525336 /nfs/dbraw/zinc/52/53/36/572525336.db2.gz NJQDUFWEKYWJNA-WTSVBCDHSA-N 0 0 158.197 0.877 10 0 ACAERN C[C@H](O)[C@@H](C)OC1CC1 713275728 572525867 /nfs/dbraw/zinc/52/58/67/572525867.db2.gz FPOKPVAEAMQJPF-NTSWFWBYSA-N 0 0 130.187 0.935 10 0 ACAERN CCOC[C@@H](O)[C@@H](C)C(=O)OCC 238287341 572525476 /nfs/dbraw/zinc/52/54/76/572525476.db2.gz WEYTXIWBHPEJJQ-HTQZYQBOSA-N 0 0 190.239 0.583 10 0 ACAERN Cc1nc(N)cc(-n2nccc2C)n1 74275935 572525497 /nfs/dbraw/zinc/52/54/97/572525497.db2.gz FREVHIKPNQVGON-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CCc1nc(-c2cn(N)cn2)c(C)[nH]1 74272360 572525553 /nfs/dbraw/zinc/52/55/53/572525553.db2.gz TVENCJCNPNMRKV-UHFFFAOYSA-N 0 0 191.238 0.858 10 0 ACAERN C[C@H](O)[C@H](C)OC1CC1 713275729 572525564 /nfs/dbraw/zinc/52/55/64/572525564.db2.gz FPOKPVAEAMQJPF-WDSKDSINSA-N 0 0 130.187 0.935 10 0 ACAERN CC[C@H](/C=C/CO)OC(N)=O 238287189 572525565 /nfs/dbraw/zinc/52/55/65/572525565.db2.gz TZHCGZFBQGTTGC-FCJGRKLLSA-N 0 0 159.185 0.409 10 0 ACAERN CC[C@@H](OC(C)=O)[C@H](C)CO 238286960 572525570 /nfs/dbraw/zinc/52/55/70/572525570.db2.gz IEBAZXDTRUCDPJ-HTRCEHHLSA-N 0 0 160.213 0.957 10 0 ACAERN Cc1cc(=O)n(C[C@@H]2CC[NH2+]C2)[n-]1 250869727 572525624 /nfs/dbraw/zinc/52/56/24/572525624.db2.gz ABXKZNHODSEVMM-MRVPVSSYSA-N 0 0 181.239 0.507 10 0 ACAERN Cn1nc2cccc(O)c2c1CO 250811710 572525660 /nfs/dbraw/zinc/52/56/60/572525660.db2.gz YLPIKIMCGGWPKK-UHFFFAOYSA-N 0 0 178.191 0.771 10 0 ACAERN Cc1cnn(C)c1-c1cnncc1N 74275856 572525673 /nfs/dbraw/zinc/52/56/73/572525673.db2.gz GDRARXYUHWMPHB-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Nc1cccc(C(=O)OC2CC2)n1 713276158 572526425 /nfs/dbraw/zinc/52/64/25/572526425.db2.gz LMBRFVRNGDDVTQ-UHFFFAOYSA-N 0 0 178.191 0.983 10 0 ACAERN N=C(c1ncccn1)N1CCCC1 62995380 572525730 /nfs/dbraw/zinc/52/57/30/572525730.db2.gz QJJOVYGAFYYSSY-UHFFFAOYSA-N 0 0 176.223 0.898 10 0 ACAERN C[C@H](NC=O)c1cscn1 197656857 572525753 /nfs/dbraw/zinc/52/57/53/572525753.db2.gz TWUIHJLANSGAAR-YFKPBYRVSA-N 0 0 156.210 0.950 10 0 ACAERN Cc1cc(N)nc(-n2ccc(C)n2)n1 74276005 572525765 /nfs/dbraw/zinc/52/57/65/572525765.db2.gz BXLGDVODPVWTRO-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=C([O-])[C@H]1C[N@@H+]2CCCC[C@H]12 250829422 572525787 /nfs/dbraw/zinc/52/57/87/572525787.db2.gz INEROYILNSHBLD-NKWVEPMBSA-N 0 0 155.197 0.555 10 0 ACAERN Cc1cc(C)n(Cc2nc(N)c[nH]2)n1 74272391 572525819 /nfs/dbraw/zinc/52/58/19/572525819.db2.gz MWNJIRQKHXFTMZ-UHFFFAOYSA-N 0 0 191.238 0.854 10 0 ACAERN Cc1cnc(N)nc1-n1nccc1C 74275941 572525835 /nfs/dbraw/zinc/52/58/35/572525835.db2.gz SNTIUIVXHKXHMZ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CN(C)Cc1nnc(C2CC2)[nH]1 63011999 572525842 /nfs/dbraw/zinc/52/58/42/572525842.db2.gz VHNHJINUMBPCBD-UHFFFAOYSA-N 0 0 166.228 0.744 10 0 ACAERN Cc1cc(N)nc(-n2ccnc2C)n1 74275918 572525882 /nfs/dbraw/zinc/52/58/82/572525882.db2.gz XNKJMCDIEMXMDY-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=C([O-])[C@@H]1CCC[C@@H]1[N@@H+]1CC[C@@H](O)C1 250668817 572525926 /nfs/dbraw/zinc/52/59/26/572525926.db2.gz TUNLHDQDRGRKTH-HLTSFMKQSA-N 0 0 199.250 0.306 10 0 ACAERN Cn1[n-]c(C2CC2)c(CC[NH3+])c1=O 250835778 572525966 /nfs/dbraw/zinc/52/59/66/572525966.db2.gz LMNPYNBKAYWIJD-UHFFFAOYSA-N 0 0 181.239 0.504 10 0 ACAERN C[NH+](C)[C@H](c1ccccc1)[C@H](O)CO 238287417 572526023 /nfs/dbraw/zinc/52/60/23/572526023.db2.gz PUACZVHNINBNAU-GHMZBOCLSA-N 0 0 195.262 0.643 10 0 ACAERN CCOC[C@@H](O)C[C@@](C)(O)CC 238287261 572526060 /nfs/dbraw/zinc/52/60/60/572526060.db2.gz SDLYLJOGFJFDMO-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN O=C([O-])[C@@H]1C[N@@H+]2CCCC[C@H]12 250829426 572526079 /nfs/dbraw/zinc/52/60/79/572526079.db2.gz INEROYILNSHBLD-RNFRBKRXSA-N 0 0 155.197 0.555 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@H](C)OC1CC1 713276523 572526105 /nfs/dbraw/zinc/52/61/05/572526105.db2.gz LCPRDDINGMZLOY-XPUUQOCRSA-N 0 0 187.239 0.617 10 0 ACAERN CCOC[C@@H](O)C[C@](C)(O)CC 238287271 572526115 /nfs/dbraw/zinc/52/61/15/572526115.db2.gz SDLYLJOGFJFDMO-DTWKUNHWSA-N 0 0 176.256 0.935 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2CCSC[C@@H]12 250850275 572526128 /nfs/dbraw/zinc/52/61/28/572526128.db2.gz OAWHZNWIOMGKHM-DSYKOEDSSA-N 0 0 187.264 0.412 10 0 ACAERN Cc1nc(-n2cccn2)nc(N)c1C 74275931 572526156 /nfs/dbraw/zinc/52/61/56/572526156.db2.gz CEKUOOSYQIWOFJ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CO[C@@H]1CCC[C@]2(CC(=O)NC2=O)C1 234761762 572526179 /nfs/dbraw/zinc/52/61/79/572526179.db2.gz RMWHPQRVJVOTNW-GMSGAONNSA-N 0 0 197.234 0.608 10 0 ACAERN CCOC[C@](O)(COC)C1CC1 87498057 572526244 /nfs/dbraw/zinc/52/62/44/572526244.db2.gz UCEZMXIAQZQWFQ-SECBINFHSA-N 0 0 174.240 0.810 10 0 ACAERN COC[C@@](O)(c1cnn(C)c1)C1CC1 87497989 572526250 /nfs/dbraw/zinc/52/62/50/572526250.db2.gz NLZPZLKQOWSCOQ-JTQLQIEISA-N 0 0 196.250 0.664 10 0 ACAERN CC(C)(C)C[C@H](O)[C@@H]([NH3+])CC(=O)[O-] 74275782 572526256 /nfs/dbraw/zinc/52/62/56/572526256.db2.gz AXLORWJPQYIEAU-BQBZGAKWSA-N 0 0 189.255 0.586 10 0 ACAERN CC(C)CCc1nnc2n1CCNC2 53709774 572526264 /nfs/dbraw/zinc/52/62/64/572526264.db2.gz AHNPQCNTTSVLHK-UHFFFAOYSA-N 0 0 194.282 0.970 10 0 ACAERN O=C([O-])[C@@]1(C2=[NH+]CCN2)C[C@@H]2C[C@@H]2C1 250846083 572526269 /nfs/dbraw/zinc/52/62/69/572526269.db2.gz NCXFAHBQXMHGSA-LYIWLLOFSA-N 0 0 194.234 0.489 10 0 ACAERN Cc1cc(-c2nc(N)ncc2N)c[nH]1 74275896 572526298 /nfs/dbraw/zinc/52/62/98/572526298.db2.gz JXLXRYCRSBJKQU-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@@H+]2C[C@@H]3C[C@@H]3[C@@H]12 250667736 572526337 /nfs/dbraw/zinc/52/63/37/572526337.db2.gz SLWDSBHWVGSEMB-UYXSQOIJSA-N 0 0 181.235 0.801 10 0 ACAERN Cc1cc(-c2ccnc(N)n2)nn1C 74275853 572526349 /nfs/dbraw/zinc/52/63/49/572526349.db2.gz ICDXXENJGRTSLY-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cn1cccc1-c1cc[nH]c(=O)c1N 74276133 572526352 /nfs/dbraw/zinc/52/63/52/572526352.db2.gz BNLIMDBELBJDJC-UHFFFAOYSA-N 0 0 189.218 0.963 10 0 ACAERN O=C([O-])[C@@H]1C[N@@H+]2CCSC[C@H]12 250889110 572526366 /nfs/dbraw/zinc/52/63/66/572526366.db2.gz XFCZJRPSNVKLRN-PHDIDXHHSA-N 0 0 173.237 0.118 10 0 ACAERN Cc1ccn(-c2ncc(N)c(C)n2)n1 74276003 572526382 /nfs/dbraw/zinc/52/63/82/572526382.db2.gz HRLBYXJZJKQELM-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1ncc(N)c(-n2ccnc2C)n1 74275912 572526409 /nfs/dbraw/zinc/52/64/09/572526409.db2.gz VAHPXJJQRLEJTQ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)OC1CC1 713276518 572526414 /nfs/dbraw/zinc/52/64/14/572526414.db2.gz LCPRDDINGMZLOY-HTRCEHHLSA-N 0 0 187.239 0.617 10 0 ACAERN CN(C)CC(=O)Oc1cccc(O)c1 238289085 572526456 /nfs/dbraw/zinc/52/64/56/572526456.db2.gz KZUZMNIJZKCDFZ-UHFFFAOYSA-N 0 0 195.218 0.859 10 0 ACAERN COCC(O)(COC)C1CC1 87497396 572526463 /nfs/dbraw/zinc/52/64/63/572526463.db2.gz IBCFSGVOZRCNJD-UHFFFAOYSA-N 0 0 160.213 0.420 10 0 ACAERN Cc1cn(Cc2c[nH]nc2C)c(N)[nH+]1 235956567 572526518 /nfs/dbraw/zinc/52/65/18/572526518.db2.gz NZJCVBNMLQMFKO-UHFFFAOYSA-N 0 0 191.238 0.854 10 0 ACAERN Cc1cnc(-n2ccnc2C)nc1N 74275911 572526596 /nfs/dbraw/zinc/52/65/96/572526596.db2.gz OUUHKJVMSDQFQY-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H](O)C(C)(C)C1 250813037 572526608 /nfs/dbraw/zinc/52/66/08/572526608.db2.gz VOMYWETVOXYFBQ-NKWVEPMBSA-N 0 0 187.239 0.020 10 0 ACAERN CCOC[C@@](O)(COC)C1CC1 87498055 572526615 /nfs/dbraw/zinc/52/66/15/572526615.db2.gz UCEZMXIAQZQWFQ-VIFPVBQESA-N 0 0 174.240 0.810 10 0 ACAERN Cc1nc(N)nc(-n2cccn2)c1C 74275933 572526666 /nfs/dbraw/zinc/52/66/66/572526666.db2.gz DDQJCRFNDXPGEY-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@@H+]2C[C@@H]3C[C@@H]3[C@H]12 250667733 572526687 /nfs/dbraw/zinc/52/66/87/572526687.db2.gz SLWDSBHWVGSEMB-KZVJFYERSA-N 0 0 181.235 0.801 10 0 ACAERN O=C([O-])[C@@H]1C[N@@H+]2CCSC[C@@H]12 250889112 572526759 /nfs/dbraw/zinc/52/67/59/572526759.db2.gz XFCZJRPSNVKLRN-RITPCOANSA-N 0 0 173.237 0.118 10 0 ACAERN c1cc(-c2nnc3n2CCNC3)co1 53709697 572526788 /nfs/dbraw/zinc/52/67/88/572526788.db2.gz DYGIKNQZYSOXIF-UHFFFAOYSA-N 0 0 190.206 0.641 10 0 ACAERN Nc1cnoc1-c1cn2cc[nH]c2n1 74276521 572526836 /nfs/dbraw/zinc/52/68/36/572526836.db2.gz NZJBZXCDPCMVLN-UHFFFAOYSA-N 0 0 189.178 0.900 10 0 ACAERN Cc1nc(CNC2(CO)CCC2)no1 235955524 572526848 /nfs/dbraw/zinc/52/68/48/572526848.db2.gz LANPOGNQBMWMQA-UHFFFAOYSA-N 0 0 197.238 0.383 10 0 ACAERN O=C([O-])[C@@H]1CCC[C@H]1[N@@H+]1CC[C@@H](O)C1 250668821 572526851 /nfs/dbraw/zinc/52/68/51/572526851.db2.gz TUNLHDQDRGRKTH-IWSPIJDZSA-N 0 0 199.250 0.306 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@H](C)OC1CC1 713276520 572526869 /nfs/dbraw/zinc/52/68/69/572526869.db2.gz LCPRDDINGMZLOY-POYBYMJQSA-N 0 0 187.239 0.617 10 0 ACAERN Cc1cc(=O)n(C[C@H]2CC[NH2+]C2)[n-]1 250869731 572526888 /nfs/dbraw/zinc/52/68/88/572526888.db2.gz ABXKZNHODSEVMM-QMMMGPOBSA-N 0 0 181.239 0.507 10 0 ACAERN Cc1cn(Cc2ccn(C)n2)c(N)[nH+]1 235956078 572526911 /nfs/dbraw/zinc/52/69/11/572526911.db2.gz HVIRUMFBIIKLHV-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN O=C([O-])[C@]1(O)C[C@H]2CCCC[N@@H+]2C1 250872749 572526949 /nfs/dbraw/zinc/52/69/49/572526949.db2.gz SSYBXLOTZPPMTB-APPZFPTMSA-N 0 0 185.223 0.060 10 0 ACAERN NCC(=O)c1c[nH]c2cc(N)ccc12 74276231 572526960 /nfs/dbraw/zinc/52/69/60/572526960.db2.gz XOGDIJICNYDZKC-UHFFFAOYSA-N 0 0 189.218 0.892 10 0 ACAERN Nc1nnc2c(n1)-c1conc1CC2 74276524 572526996 /nfs/dbraw/zinc/52/69/96/572526996.db2.gz HDXSWSGMQCOGTK-UHFFFAOYSA-N 0 0 189.178 0.207 10 0 ACAERN Cc1cnc(NC(C)(C)C(N)=O)nc1 63048735 572526999 /nfs/dbraw/zinc/52/69/99/572526999.db2.gz RHKNYLQVDXLSLC-UHFFFAOYSA-N 0 0 194.238 0.461 10 0 ACAERN CC[C@@](C)(CNC(C)=O)NC(C)=O 238289211 572527005 /nfs/dbraw/zinc/52/70/05/572527005.db2.gz LWPNKEAJJNKTQK-VIFPVBQESA-N 0 0 186.255 0.427 10 0 ACAERN Cc1cc[nH]c1-c1cnc(CN)nn1 74275992 572527006 /nfs/dbraw/zinc/52/70/06/572527006.db2.gz VHNQVCZFWIUPIS-UHFFFAOYSA-N 0 0 189.222 0.634 10 0 ACAERN Cn1[n-]c2c(c1=O)CCC[C@@H]2C[NH3+] 250812271 572527020 /nfs/dbraw/zinc/52/70/20/572527020.db2.gz ZEZPDTATVFGJKB-ZCFIWIBFSA-N 0 0 181.239 0.504 10 0 ACAERN COC[C@H](O)Cc1nccs1 63036868 572527023 /nfs/dbraw/zinc/52/70/23/572527023.db2.gz ZZRRUAXYSBOLOW-ZCFIWIBFSA-N 0 0 173.237 0.693 10 0 ACAERN O=c1cc(O)cc2[nH]ccc(O)c1-2 45285310 572527078 /nfs/dbraw/zinc/52/70/78/572527078.db2.gz XKMYCKZWHYBJQC-UHFFFAOYSA-N 0 0 177.159 0.939 10 0 ACAERN C=CS(=O)(=O)c1ncc(C)cn1 63049011 572527106 /nfs/dbraw/zinc/52/71/06/572527106.db2.gz APSNGQRFABOMBE-UHFFFAOYSA-N 0 0 184.220 0.702 10 0 ACAERN COC[C@@H](O)Cc1nccs1 63036869 572527143 /nfs/dbraw/zinc/52/71/43/572527143.db2.gz ZZRRUAXYSBOLOW-LURJTMIESA-N 0 0 173.237 0.693 10 0 ACAERN COC[C@](O)(c1cnn(C)c1)C1CC1 87497987 572527227 /nfs/dbraw/zinc/52/72/27/572527227.db2.gz NLZPZLKQOWSCOQ-SNVBAGLBSA-N 0 0 196.250 0.664 10 0 ACAERN Cc1[nH]c(Cn2ccnc2C)nc1N 74272314 572527304 /nfs/dbraw/zinc/52/73/04/572527304.db2.gz HNMAXRFCPRIETD-UHFFFAOYSA-N 0 0 191.238 0.854 10 0 ACAERN Cc1ccn(-c2cnc(N)nc2C)n1 74276009 572527315 /nfs/dbraw/zinc/52/73/15/572527315.db2.gz RQNZMVLRDBEZLC-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1ccn(Cc2nc(N)c(C)[nH]2)n1 74272446 572527350 /nfs/dbraw/zinc/52/73/50/572527350.db2.gz WEIGTHZAMJBOEP-UHFFFAOYSA-N 0 0 191.238 0.854 10 0 ACAERN Nc1occ2c1ncn2-c1cc[nH]n1 74276499 572527387 /nfs/dbraw/zinc/52/73/87/572527387.db2.gz GKLFIPNNDCHUMS-UHFFFAOYSA-N 0 0 189.178 0.924 10 0 ACAERN Cc1nc(-n2ccnc2C)ncc1N 74275916 572527424 /nfs/dbraw/zinc/52/74/24/572527424.db2.gz QEFBYRZSWAROHN-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[N@@H+]1C[C@@H](C(=O)[O-])[C@@H](O)C(C)(C)C1 250813038 572527480 /nfs/dbraw/zinc/52/74/80/572527480.db2.gz VOMYWETVOXYFBQ-RNFRBKRXSA-N 0 0 187.239 0.020 10 0 ACAERN Cc1cn(Cc2cn[nH]c2)c(N)[nH+]1 235956530 572527481 /nfs/dbraw/zinc/52/74/81/572527481.db2.gz NDRATGFXFKCNOW-UHFFFAOYSA-N 0 0 177.211 0.545 10 0 ACAERN O=C([O-])C[NH2+]Cc1ccoc1 63046863 572527511 /nfs/dbraw/zinc/52/75/11/572527511.db2.gz BDVKKHNSWCKQAL-UHFFFAOYSA-N 0 0 155.153 0.454 10 0 ACAERN Cc1cnc(N[C@@H]2CC[N@@H+](C)C2)nc1 63048760 572527541 /nfs/dbraw/zinc/52/75/41/572527541.db2.gz BXBGDMRWSCFRMN-SECBINFHSA-N 0 0 192.266 0.901 10 0 ACAERN Cc1cc(=O)n(CC[C@H]2CC[NH2+]C2)[n-]1 250869903 572527549 /nfs/dbraw/zinc/52/75/49/572527549.db2.gz AVGAAAZWNGIYQK-SECBINFHSA-N 0 0 195.266 0.897 10 0 ACAERN Cc1cnc(-n2nccc2C)nc1N 74275938 572527604 /nfs/dbraw/zinc/52/76/04/572527604.db2.gz ZBBAIZNMQKUWME-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])O1 232422958 572527609 /nfs/dbraw/zinc/52/76/09/572527609.db2.gz MYZDMDUPFOQDLD-BQBZGAKWSA-N 0 0 173.212 0.228 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]2CCSC[C@@H]21 250850278 572527629 /nfs/dbraw/zinc/52/76/29/572527629.db2.gz OAWHZNWIOMGKHM-QYNIQEEDSA-N 0 0 187.264 0.412 10 0 ACAERN COC[C@](O)(c1cncnc1)C1CC1 87497393 572527632 /nfs/dbraw/zinc/52/76/32/572527632.db2.gz YZAAUBVNJAZXMD-SNVBAGLBSA-N 0 0 194.234 0.721 10 0 ACAERN Cc1cc(-c2cnncc2N)n(C)n1 74275857 572527645 /nfs/dbraw/zinc/52/76/45/572527645.db2.gz HONJXDWFEFPVBJ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]2CCSC[C@H]21 250850279 572527764 /nfs/dbraw/zinc/52/77/64/572527764.db2.gz OAWHZNWIOMGKHM-VQVTYTSYSA-N 0 0 187.264 0.412 10 0 ACAERN CN(C)CC(=O)Oc1ccccc1O 238289101 572527765 /nfs/dbraw/zinc/52/77/65/572527765.db2.gz VBDGJJWINQPPFQ-UHFFFAOYSA-N 0 0 195.218 0.859 10 0 ACAERN Cc1ccn(-c2cnc(C)nc2N)n1 74275952 572527770 /nfs/dbraw/zinc/52/77/70/572527770.db2.gz XLQJZEISSHOHAT-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cnc(N[C@H]2CC[N@@H+](C)C2)nc1 63048761 572527783 /nfs/dbraw/zinc/52/77/83/572527783.db2.gz BXBGDMRWSCFRMN-VIFPVBQESA-N 0 0 192.266 0.901 10 0 ACAERN Cc1ncc(-n2nccc2C)c(N)n1 74275944 572527807 /nfs/dbraw/zinc/52/78/07/572527807.db2.gz MELMZXLBVHCLDL-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cn1[n-]c(C2CCC2)c(CC[NH3+])c1=O 250831498 572527824 /nfs/dbraw/zinc/52/78/24/572527824.db2.gz AHQBJYORPXLRAH-UHFFFAOYSA-N 0 0 195.266 0.894 10 0 ACAERN COC[C@](O)(c1nccn1C)C1CC1 87497831 572527880 /nfs/dbraw/zinc/52/78/80/572527880.db2.gz NGEOIACSYZOERX-SNVBAGLBSA-N 0 0 196.250 0.664 10 0 ACAERN COC[C@@](O)(c1cnccn1)C1CC1 87497632 572527883 /nfs/dbraw/zinc/52/78/83/572527883.db2.gz MGVXFMCFVVZCTH-JTQLQIEISA-N 0 0 194.234 0.721 10 0 ACAERN COC[C@](O)(c1cnccn1)C1CC1 87497634 572527935 /nfs/dbraw/zinc/52/79/35/572527935.db2.gz MGVXFMCFVVZCTH-SNVBAGLBSA-N 0 0 194.234 0.721 10 0 ACAERN Cc1nc(C(=O)CN)n2ccccc12 74276261 572527941 /nfs/dbraw/zinc/52/79/41/572527941.db2.gz WQXYCPJNPDSLCP-UHFFFAOYSA-N 0 0 189.218 0.784 10 0 ACAERN O=C([O-])[C@@]1(O)C[C@H]2CCCC[N@@H+]2C1 250872750 572527944 /nfs/dbraw/zinc/52/79/44/572527944.db2.gz SSYBXLOTZPPMTB-VXNVDRBHSA-N 0 0 185.223 0.060 10 0 ACAERN Cn1[n-]c2c(c1=O)CCC[C@H]2C[NH3+] 250812270 572527956 /nfs/dbraw/zinc/52/79/56/572527956.db2.gz ZEZPDTATVFGJKB-LURJTMIESA-N 0 0 181.239 0.504 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]2CCOC[C@H]21 250669503 572527978 /nfs/dbraw/zinc/52/79/78/572527978.db2.gz UAWIREBGICXVTA-HRDYMLBCSA-N 0 0 199.250 0.476 10 0 ACAERN Cc1ccn(C)c1-c1cnnc(N)n1 74275924 572527999 /nfs/dbraw/zinc/52/79/99/572527999.db2.gz VOBHLEHYOHWMCH-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC(C)(C)C[C@@H](O)[C@@H]([NH3+])CC(=O)[O-] 74275784 572528008 /nfs/dbraw/zinc/52/80/08/572528008.db2.gz AXLORWJPQYIEAU-NKWVEPMBSA-N 0 0 189.255 0.586 10 0 ACAERN CCOC[C@H]1CC(CCO)=NO1 238292562 572528028 /nfs/dbraw/zinc/52/80/28/572528028.db2.gz ANZGNVIBBMOQBY-MRVPVSSYSA-N 0 0 173.212 0.550 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2CCSC[C@H]12 250850276 572528036 /nfs/dbraw/zinc/52/80/36/572528036.db2.gz OAWHZNWIOMGKHM-FSDSQADBSA-N 0 0 187.264 0.412 10 0 ACAERN CCOC(=O)OC[C@@H]1CCC(=O)N1 238292305 572528049 /nfs/dbraw/zinc/52/80/49/572528049.db2.gz FWMLFERJTVORLP-LURJTMIESA-N 0 0 187.195 0.438 10 0 ACAERN CCOC(=O)C(=O)c1cc(C=O)c[nH]1 238292273 572528100 /nfs/dbraw/zinc/52/81/00/572528100.db2.gz JQMFFSLRGCAQOJ-UHFFFAOYSA-N 0 0 195.174 0.573 10 0 ACAERN Cn1[n-]c(C2CC2)c(CCC[NH3+])c1=O 250840546 572528228 /nfs/dbraw/zinc/52/82/28/572528228.db2.gz RRKKUEWWVQUCPD-UHFFFAOYSA-N 0 0 195.266 0.894 10 0 ACAERN CCOC(=O)C=C(NC)C(F)F 238292543 572528271 /nfs/dbraw/zinc/52/82/71/572528271.db2.gz YAGZSLPDUMHSEV-SNAWJCMRSA-N 0 0 179.166 0.918 10 0 ACAERN O=C([O-])C[C@H]1[NH2+]CCN2CCCC[C@H]12 250814431 572528300 /nfs/dbraw/zinc/52/83/00/572528300.db2.gz DXEBIEGVWTWFJK-RKDXNWHRSA-N 0 0 198.266 0.287 10 0 ACAERN CN[C@@H](C(=O)OC)[C@H](C)OC1CC1 713277202 572528676 /nfs/dbraw/zinc/52/86/76/572528676.db2.gz QKNRLYUNEPAJLW-POYBYMJQSA-N 0 0 187.239 0.315 10 0 ACAERN Cn1[n-]c(-c2ccc[nH]2)c(C[NH3+])c1=O 250842401 572528364 /nfs/dbraw/zinc/52/83/64/572528364.db2.gz WBUAWAKHYCRBSQ-UHFFFAOYSA-N 0 0 192.222 0.580 10 0 ACAERN O=C1C=C[C@H](/C=C\CO)O1 307790571 572528388 /nfs/dbraw/zinc/52/83/88/572528388.db2.gz HWKMSHGHHFRHIQ-UDIFJAKLSA-N 0 0 140.138 0.017 10 0 ACAERN O=C1C[C@@H](O)Cc2[nH]c3c(c21)CCC3 74272852 572528428 /nfs/dbraw/zinc/52/84/28/572528428.db2.gz ZXKWKMTUKJGHTA-LURJTMIESA-N 0 0 191.230 0.993 10 0 ACAERN CCOC(=O)/C=C(/C)N(C)CCO 238291748 572528453 /nfs/dbraw/zinc/52/84/53/572528453.db2.gz NXUUZVFLNCXGOE-FPLPWBNLSA-N 0 0 187.239 0.377 10 0 ACAERN O=C(NC[C@H]1CCC[C@H]1CO)C1CC1 84313361 572528534 /nfs/dbraw/zinc/52/85/34/572528534.db2.gz FUPWLMRETPZMPF-ZJUUUORDSA-N 0 0 197.278 0.921 10 0 ACAERN Nc1ccc([C@@H]2CC(=O)CCN2)cn1 74272656 572528537 /nfs/dbraw/zinc/52/85/37/572528537.db2.gz GGYZEUJVYJDQHH-VIFPVBQESA-N 0 0 191.234 0.657 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]CCN2CCCC[C@H]12 250814429 572528548 /nfs/dbraw/zinc/52/85/48/572528548.db2.gz DXEBIEGVWTWFJK-DTWKUNHWSA-N 0 0 198.266 0.287 10 0 ACAERN Cc1[nH]c(=O)[nH]c1-c1cnncc1N 74273123 572528556 /nfs/dbraw/zinc/52/85/56/572528556.db2.gz VYVOYRODNGDUMY-UHFFFAOYSA-N 0 0 191.194 0.051 10 0 ACAERN NCC[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84307583 572528569 /nfs/dbraw/zinc/52/85/69/572528569.db2.gz RZBYWKQBLZVNMZ-SFYZADRCSA-N 0 0 186.255 0.036 10 0 ACAERN COC[C@@]1(C2CC2)C[NH2+]C[C@H]1C(=O)[O-] 87499228 572528605 /nfs/dbraw/zinc/52/86/05/572528605.db2.gz GDUYZALZOKWZCT-WCBMZHEXSA-N 0 0 199.250 0.333 10 0 ACAERN CCOC[C@H](O)[C@@H](C)C(=O)OCC 238292387 572528613 /nfs/dbraw/zinc/52/86/13/572528613.db2.gz WEYTXIWBHPEJJQ-SFYZADRCSA-N 0 0 190.239 0.583 10 0 ACAERN C[C@@H](N)c1nc(-c2cccnn2)no1 74273191 572528614 /nfs/dbraw/zinc/52/86/14/572528614.db2.gz ZVTFVYCASRJWFU-RXMQYKEDSA-N 0 0 191.194 0.546 10 0 ACAERN Cc1ncc(-n2[nH]c(N)cc2=O)cn1 250838892 572528618 /nfs/dbraw/zinc/52/86/18/572528618.db2.gz QMKCCRHMUSMNAW-UHFFFAOYSA-N 0 0 191.194 0.259 10 0 ACAERN C[C@@H](CO)[NH2+]C1COC(C)(C)OC1 235122350 572528632 /nfs/dbraw/zinc/52/86/32/572528632.db2.gz DSFBRTGKXKWPMZ-ZETCQYMHSA-N 0 0 189.255 0.108 10 0 ACAERN O=C([O-])[C@@H]1CCC[C@@H]1C[NH2+]CCO 84307599 572528654 /nfs/dbraw/zinc/52/86/54/572528654.db2.gz IVFQMQGCJJRSBT-HTQZYQBOSA-N 0 0 187.239 0.069 10 0 ACAERN CC[C@@H](OCOC)[C@H]1C=CCC(=O)N1 238288912 572528657 /nfs/dbraw/zinc/52/86/57/572528657.db2.gz RXPHCQWKOBFPNL-RKDXNWHRSA-N 0 0 199.250 0.830 10 0 ACAERN C[C@H](CC(N)=S)N(C)C(N)=O 63088394 572528674 /nfs/dbraw/zinc/52/86/74/572528674.db2.gz HDLUPMFMJSPRKN-SCSAIBSYSA-N 0 0 175.257 0.062 10 0 ACAERN O=C([O-])[C@H]1CCC[C@@H]1C[NH2+]CCO 84307604 572528806 /nfs/dbraw/zinc/52/88/06/572528806.db2.gz IVFQMQGCJJRSBT-SFYZADRCSA-N 0 0 187.239 0.069 10 0 ACAERN Cc1ncoc1-c1cc[nH]c(=O)c1N 74273396 572528813 /nfs/dbraw/zinc/52/88/13/572528813.db2.gz BVXPHDVSGOAWEJ-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](C)OC1CC1 713277159 572529012 /nfs/dbraw/zinc/52/90/12/572529012.db2.gz OYNHBPAZVFPWRT-VDTYLAMSSA-N 0 0 173.212 0.054 10 0 ACAERN CCOC(=O)C(=O)CNC(C)=S 238289715 572528836 /nfs/dbraw/zinc/52/88/36/572528836.db2.gz OEQVKJBHUOFWKS-UHFFFAOYSA-N 0 0 189.236 0.056 10 0 ACAERN Cc1cc(=O)n(CC[C@@H]2CC[NH2+]C2)[n-]1 250869904 572528839 /nfs/dbraw/zinc/52/88/39/572528839.db2.gz AVGAAAZWNGIYQK-VIFPVBQESA-N 0 0 195.266 0.897 10 0 ACAERN COC[C@H](C1CC1)[N@H+](C)CC(=O)[O-] 87499681 572528842 /nfs/dbraw/zinc/52/88/42/572528842.db2.gz JKYRMBLXLPJMPQ-MRVPVSSYSA-N 0 0 187.239 0.428 10 0 ACAERN O=C([O-])C[NH2+]C[C@@H]1CCC[C@H]1CO 84315736 572528853 /nfs/dbraw/zinc/52/88/53/572528853.db2.gz MRUYYBGRTMSWNF-YUMQZZPRSA-N 0 0 187.239 0.069 10 0 ACAERN C=CC(=O)NC[C@@H]1CCC[C@H]1CO 84313612 572528893 /nfs/dbraw/zinc/52/88/93/572528893.db2.gz ABSZSTJUVFRAAP-IUCAKERBSA-N 0 0 183.251 0.697 10 0 ACAERN Cc1nnc(-c2oncc2N)c(C)n1 74273140 572528896 /nfs/dbraw/zinc/52/88/96/572528896.db2.gz XULWGBWUKKKPMG-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN COC[C@H](C(C)C)[N@H+](C)CC(=O)[O-] 87499684 572528900 /nfs/dbraw/zinc/52/89/00/572528900.db2.gz AAZKQMPAROJJSJ-MRVPVSSYSA-N 0 0 189.255 0.674 10 0 ACAERN CCOc1ncnc(OC2CC2)c1N 713276541 572528902 /nfs/dbraw/zinc/52/89/02/572528902.db2.gz LYZOWNQDKNMZCQ-UHFFFAOYSA-N 0 0 195.222 0.999 10 0 ACAERN O=C([O-])[C@H]1CCC[C@H]1C[NH2+]CCO 84307609 572528924 /nfs/dbraw/zinc/52/89/24/572528924.db2.gz IVFQMQGCJJRSBT-YUMQZZPRSA-N 0 0 187.239 0.069 10 0 ACAERN NC1=C[NH+]=C2C(C(=O)[O-])=CC=CN2C1 74273388 572529015 /nfs/dbraw/zinc/52/90/15/572529015.db2.gz AFUHLHVHRDIEPI-UHFFFAOYSA-N 0 0 191.190 0.039 10 0 ACAERN Cc1nnc(-c2nc(C=O)c[nH]2)n1C 74273113 572529021 /nfs/dbraw/zinc/52/90/21/572529021.db2.gz NDASUSLPTIRRST-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN NCC[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307586 572529028 /nfs/dbraw/zinc/52/90/28/572529028.db2.gz RZBYWKQBLZVNMZ-YUMQZZPRSA-N 0 0 186.255 0.036 10 0 ACAERN COC[C@@H](C1CC1)[C@H]1CC(=O)NC1=O 87499531 572529034 /nfs/dbraw/zinc/52/90/34/572529034.db2.gz WEXHPEUGCIXQJE-SFYZADRCSA-N 0 0 197.234 0.322 10 0 ACAERN CCOC[C@H](CO)[C@@H](O)CC 238291345 572529064 /nfs/dbraw/zinc/52/90/64/572529064.db2.gz AOIAOYWEKWQTQK-YUMQZZPRSA-N 0 0 162.229 0.402 10 0 ACAERN CCOC(=O)C(=O)c1ccc(C=O)[nH]1 238292353 572529114 /nfs/dbraw/zinc/52/91/14/572529114.db2.gz GDKWXJOJDISHQP-UHFFFAOYSA-N 0 0 195.174 0.573 10 0 ACAERN CC[C@@H](O)COC1CC1 713277131 572529127 /nfs/dbraw/zinc/52/91/27/572529127.db2.gz OFDOCPUVXOZMNR-ZCFIWIBFSA-N 0 0 130.187 0.936 10 0 ACAERN COC(=O)NC[C@@H]1CCC[C@H]1CO 84314755 572529150 /nfs/dbraw/zinc/52/91/50/572529150.db2.gz WWGZROMJAYOHFW-YUMQZZPRSA-N 0 0 187.239 0.751 10 0 ACAERN C[C@@H](O)C[NH2+]C/C=C\Cl 307789883 572529155 /nfs/dbraw/zinc/52/91/55/572529155.db2.gz AEMXDKINNALEKT-VROIDLATSA-N 0 0 149.621 0.709 10 0 ACAERN Cc1noc(NC[C@H](C)[NH+](C)C)n1 235124439 572529178 /nfs/dbraw/zinc/52/91/78/572529178.db2.gz SMYJZIQWAJZLFP-LURJTMIESA-N 0 0 184.243 0.740 10 0 ACAERN Cc1nc(C=O)c2c(n1)CN(C)CC2 74272744 572529184 /nfs/dbraw/zinc/52/91/84/572529184.db2.gz LLYPWWNISLFPGF-UHFFFAOYSA-N 0 0 191.234 0.585 10 0 ACAERN COC[C@H](C(C)C)[C@H]1CC(=O)NC1=O 87499540 572530490 /nfs/dbraw/zinc/53/04/90/572530490.db2.gz YMGCAZNNHBEPTM-HTQZYQBOSA-N 0 0 199.250 0.568 10 0 ACAERN CC(=O)N(C)[C@@H](C)CC(N)=S 63087805 572529230 /nfs/dbraw/zinc/52/92/30/572529230.db2.gz GWAXSEOSXFNXNV-YFKPBYRVSA-N 0 0 174.269 0.529 10 0 ACAERN Nc1ccc([C@H]2CC(=O)CCN2)cn1 74272657 572529236 /nfs/dbraw/zinc/52/92/36/572529236.db2.gz GGYZEUJVYJDQHH-SECBINFHSA-N 0 0 191.234 0.657 10 0 ACAERN CCOC(=O)[C@](O)(COC)C(C)C 87498512 572529255 /nfs/dbraw/zinc/52/92/55/572529255.db2.gz UKOLKBNLKWNZNM-VIFPVBQESA-N 0 0 190.239 0.583 10 0 ACAERN COC[C@@]([NH3+])(CC(=O)[O-])C(C)C 87499653 572529258 /nfs/dbraw/zinc/52/92/58/572529258.db2.gz DTVRQUCXZAJATN-QMMMGPOBSA-N 0 0 175.228 0.461 10 0 ACAERN COC[C@@H](C1CC1)[N@H+](C)CC(=O)[O-] 87499678 572529273 /nfs/dbraw/zinc/52/92/73/572529273.db2.gz JKYRMBLXLPJMPQ-QMMMGPOBSA-N 0 0 187.239 0.428 10 0 ACAERN Cc1nc(-n2cnnc2)[nH]c(=O)c1C 74273096 572529280 /nfs/dbraw/zinc/52/92/80/572529280.db2.gz AESFIXSOEZKWGB-UHFFFAOYSA-N 0 0 191.194 0.380 10 0 ACAERN CCOC(=O)CC(=S)CCO 238292653 572529306 /nfs/dbraw/zinc/52/93/06/572529306.db2.gz PNBLXAHSDJEAME-AATRIKPKSA-N 0 0 176.237 0.746 10 0 ACAERN COC[C@H](C1CC1)[C@H]1CC(=O)NC1=O 87499534 572529321 /nfs/dbraw/zinc/52/93/21/572529321.db2.gz WEXHPEUGCIXQJE-HTQZYQBOSA-N 0 0 197.234 0.322 10 0 ACAERN COC[C@]([NH3+])(CC(=O)[O-])C(C)C 87499650 572529331 /nfs/dbraw/zinc/52/93/31/572529331.db2.gz DTVRQUCXZAJATN-MRVPVSSYSA-N 0 0 175.228 0.461 10 0 ACAERN Nc1nnc2c(n1)-c1nocc1CC2 74276529 572529387 /nfs/dbraw/zinc/52/93/87/572529387.db2.gz FRONLFGAUKCOAW-UHFFFAOYSA-N 0 0 189.178 0.207 10 0 ACAERN COC(=O)[C@H](N)[C@@H](C)OC1CC1 713277156 572529399 /nfs/dbraw/zinc/52/93/99/572529399.db2.gz OYNHBPAZVFPWRT-IYSWYEEDSA-N 0 0 173.212 0.054 10 0 ACAERN CCOC(=O)NC[C@H](OC)OCC 238289756 572529403 /nfs/dbraw/zinc/52/94/03/572529403.db2.gz HEQUBUXAHFIKNZ-SSDOTTSWSA-N 0 0 191.227 0.742 10 0 ACAERN C=CC(=O)NC[C@H]1CCC[C@H]1CO 84313614 572529408 /nfs/dbraw/zinc/52/94/08/572529408.db2.gz ABSZSTJUVFRAAP-BDAKNGLRSA-N 0 0 183.251 0.697 10 0 ACAERN CCOC[C@@]1(C)C[C@@H](C(=O)[O-])C[NH2+]1 238289619 572529410 /nfs/dbraw/zinc/52/94/10/572529410.db2.gz GOGWLSBBXRTCAE-VXNVDRBHSA-N 0 0 187.239 0.476 10 0 ACAERN O=C([O-])C[NH2+]C[C@@H]1CCC[C@@H]1CO 84315741 572529444 /nfs/dbraw/zinc/52/94/44/572529444.db2.gz MRUYYBGRTMSWNF-JGVFFNPUSA-N 0 0 187.239 0.069 10 0 ACAERN COC[C@]([NH3+])(CC(=O)[O-])C1CC1 87499646 572529449 /nfs/dbraw/zinc/52/94/49/572529449.db2.gz MOOBTZYZGWCMKS-MRVPVSSYSA-N 0 0 173.212 0.215 10 0 ACAERN CC[C@H](C(N)=O)[C@@H](CC)C(N)=O 238292517 572529457 /nfs/dbraw/zinc/52/94/57/572529457.db2.gz QRAJPMAMBZVKDS-OLQVQODUSA-N 0 0 172.228 0.009 10 0 ACAERN CCO[C@H](OC)[C@H]1CCNC1=S 238291982 572529467 /nfs/dbraw/zinc/52/94/67/572529467.db2.gz BQEPWTWBEPRHSH-XPUUQOCRSA-N 0 0 189.280 0.932 10 0 ACAERN NCC(=O)c1cc(-c2ncco2)c[nH]1 74273267 572529504 /nfs/dbraw/zinc/52/95/04/572529504.db2.gz CEKKCWPSESSJHO-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN NCC[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-] 84307581 572529505 /nfs/dbraw/zinc/52/95/05/572529505.db2.gz RZBYWKQBLZVNMZ-JGVFFNPUSA-N 0 0 186.255 0.036 10 0 ACAERN CCOC(=O)OC[C@H]1CCC(=O)N1 238292330 572529535 /nfs/dbraw/zinc/52/95/35/572529535.db2.gz FWMLFERJTVORLP-ZCFIWIBFSA-N 0 0 187.195 0.438 10 0 ACAERN CN[C@@H](C(=O)OC)[C@@H](C)OC1CC1 713277200 572529548 /nfs/dbraw/zinc/52/95/48/572529548.db2.gz QKNRLYUNEPAJLW-HTRCEHHLSA-N 0 0 187.239 0.315 10 0 ACAERN CCOC[C@@]1(C)C[C@H](C(=O)[O-])C[NH2+]1 238289646 572529690 /nfs/dbraw/zinc/52/96/90/572529690.db2.gz GOGWLSBBXRTCAE-IONNQARKSA-N 0 0 187.239 0.476 10 0 ACAERN O=C([O-])C[NH2+]C[C@H]1CCC[C@@H]1CO 84315739 572529640 /nfs/dbraw/zinc/52/96/40/572529640.db2.gz MRUYYBGRTMSWNF-HTQZYQBOSA-N 0 0 187.239 0.069 10 0 ACAERN CC(=O)N(C)[C@H](C)CC(N)=S 63087806 572529729 /nfs/dbraw/zinc/52/97/29/572529729.db2.gz GWAXSEOSXFNXNV-RXMQYKEDSA-N 0 0 174.269 0.529 10 0 ACAERN CN[C@H]1Cn2nc(C3CC3)cc2C1=O 74272568 572529761 /nfs/dbraw/zinc/52/97/61/572529761.db2.gz UJEACBJZDXINFW-QMMMGPOBSA-N 0 0 191.234 0.545 10 0 ACAERN O=C([O-])C[NH2+]C[C@H]1CCC[C@H]1CO 84315734 572529785 /nfs/dbraw/zinc/52/97/85/572529785.db2.gz MRUYYBGRTMSWNF-SFYZADRCSA-N 0 0 187.239 0.069 10 0 ACAERN Cc1ncoc1-c1cnc(CN)nn1 74273222 572529794 /nfs/dbraw/zinc/52/97/94/572529794.db2.gz NQCZFOQXWRAWJD-UHFFFAOYSA-N 0 0 191.194 0.294 10 0 ACAERN Nc1nonc1-c1cnc2n1CCC2 74273214 572529871 /nfs/dbraw/zinc/52/98/71/572529871.db2.gz XOLSPYMNKJSBEI-UHFFFAOYSA-N 0 0 191.194 0.462 10 0 ACAERN COC(=O)NC[C@H]1CCC[C@@H]1CO 84314753 572529890 /nfs/dbraw/zinc/52/98/90/572529890.db2.gz WWGZROMJAYOHFW-HTQZYQBOSA-N 0 0 187.239 0.751 10 0 ACAERN Nc1c[nH]c(-c2nnc3n2CCO3)c1 74273234 572529904 /nfs/dbraw/zinc/52/99/04/572529904.db2.gz PYYOGWWIXMKXJR-UHFFFAOYSA-N 0 0 191.194 0.248 10 0 ACAERN O=C(NC[C@@H]1CCC[C@@H]1CO)C1CC1 84313367 572529969 /nfs/dbraw/zinc/52/99/69/572529969.db2.gz FUPWLMRETPZMPF-VHSXEESVSA-N 0 0 197.278 0.921 10 0 ACAERN CC(C)[N@@H+]1CCN(C)C[C@H]1C(=O)[O-] 250716841 572529985 /nfs/dbraw/zinc/52/99/85/572529985.db2.gz FIVOCBVKAIXJOX-QMMMGPOBSA-N 0 0 186.255 0.095 10 0 ACAERN CCc1cc(-c2cnnc(N)n2)on1 74273162 572530029 /nfs/dbraw/zinc/53/00/29/572530029.db2.gz IELAXDUWAAUARY-UHFFFAOYSA-N 0 0 191.194 0.671 10 0 ACAERN Cc1nc(-c2ncnn2C)[nH]c1C=O 74273202 572530038 /nfs/dbraw/zinc/53/00/38/572530038.db2.gz QEINLLQKFUHFPD-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN Nc1c(Cc2ccccn2)o[nH]c1=O 74273463 572530077 /nfs/dbraw/zinc/53/00/77/572530077.db2.gz SHSFPZCHXFGIRF-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN COC[C@]1(C2CC2)C[NH2+]C[C@H]1C(=O)[O-] 87499225 572530104 /nfs/dbraw/zinc/53/01/04/572530104.db2.gz GDUYZALZOKWZCT-WPRPVWTQSA-N 0 0 199.250 0.333 10 0 ACAERN C[C@H](O)C[NH2+]C/C=C\Cl 307789882 572530224 /nfs/dbraw/zinc/53/02/24/572530224.db2.gz AEMXDKINNALEKT-GFNSNHMOSA-N 0 0 149.621 0.709 10 0 ACAERN COC[C@]1(C2CC2)C[NH2+]C[C@@H]1C(=O)[O-] 87499220 572530174 /nfs/dbraw/zinc/53/01/74/572530174.db2.gz GDUYZALZOKWZCT-SCZZXKLOSA-N 0 0 199.250 0.333 10 0 ACAERN CC[C@H](O)COC1CC1 713277130 572530191 /nfs/dbraw/zinc/53/01/91/572530191.db2.gz OFDOCPUVXOZMNR-LURJTMIESA-N 0 0 130.187 0.936 10 0 ACAERN CCOC(=O)[C@@](O)(COC)C(C)C 87498510 572530230 /nfs/dbraw/zinc/53/02/30/572530230.db2.gz UKOLKBNLKWNZNM-SECBINFHSA-N 0 0 190.239 0.583 10 0 ACAERN Nc1c(-c2cn[nH]c2)nc2n1CCO2 74273176 572530234 /nfs/dbraw/zinc/53/02/34/572530234.db2.gz DWHVYFMOAQSMRS-UHFFFAOYSA-N 0 0 191.194 0.248 10 0 ACAERN O=C1C=C[C@@H](/C=C\CO)O1 307790570 572530235 /nfs/dbraw/zinc/53/02/35/572530235.db2.gz HWKMSHGHHFRHIQ-KERABAKMSA-N 0 0 140.138 0.017 10 0 ACAERN Nn1cc(-c2ccc(O)cc2)[nH]c1=O 74273473 572530258 /nfs/dbraw/zinc/53/02/58/572530258.db2.gz VASIBNSXGXTHSE-UHFFFAOYSA-N 0 0 191.190 0.263 10 0 ACAERN O=C1C[C@H](O)Cc2[nH]c3c(c21)CCC3 74272851 572530281 /nfs/dbraw/zinc/53/02/81/572530281.db2.gz ZXKWKMTUKJGHTA-ZCFIWIBFSA-N 0 0 191.230 0.993 10 0 ACAERN Nc1ncc(CCc2cnco2)nn1 74273217 572530296 /nfs/dbraw/zinc/53/02/96/572530296.db2.gz YHTRDPZAENWLBF-UHFFFAOYSA-N 0 0 191.194 0.227 10 0 ACAERN C/C(=C/[C@H]1CCC(=O)O1)C(N)=O 90649699 572530320 /nfs/dbraw/zinc/53/03/20/572530320.db2.gz VBOUMHOJSKNDIU-WWVFMHICSA-N 0 0 169.180 0.124 10 0 ACAERN COC[C@](C(=O)[O-])(C(C)C)[NH+](C)C 87498127 572530386 /nfs/dbraw/zinc/53/03/86/572530386.db2.gz MQJXDUMEOSFKCC-SECBINFHSA-N 0 0 189.255 0.674 10 0 ACAERN CCC(=O)NC[C@H]1CCC[C@H]1CO 84313714 572530387 /nfs/dbraw/zinc/53/03/87/572530387.db2.gz QJNRPSMZNPGMOP-BDAKNGLRSA-N 0 0 185.267 0.921 10 0 ACAERN CCC(=O)NC[C@@H]1CCC[C@H]1CO 84313712 572530392 /nfs/dbraw/zinc/53/03/92/572530392.db2.gz QJNRPSMZNPGMOP-IUCAKERBSA-N 0 0 185.267 0.921 10 0 ACAERN Cn1c[nH+]c2cc(C(=O)[O-])cc(N)c21 74273360 572530421 /nfs/dbraw/zinc/53/04/21/572530421.db2.gz DRYXPLFCHHSQRD-UHFFFAOYSA-N 0 0 191.190 0.854 10 0 ACAERN Cc1cc(-c2nc(=O)[nH]cc2N)co1 74273411 572530436 /nfs/dbraw/zinc/53/04/36/572530436.db2.gz PEFPBVBJVLELIA-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN COC[C@@](C(=O)[O-])(C(C)C)[NH+](C)C 87498122 572530446 /nfs/dbraw/zinc/53/04/46/572530446.db2.gz MQJXDUMEOSFKCC-VIFPVBQESA-N 0 0 189.255 0.674 10 0 ACAERN Nc1nc(CC2CC2)c2c(n1)OCC2 74272745 572530456 /nfs/dbraw/zinc/53/04/56/572530456.db2.gz PWQWCYNWFXTBOQ-UHFFFAOYSA-N 0 0 191.234 0.946 10 0 ACAERN CCOC[C@H](O)[C@H](C)C(=O)OCC 238292435 572530459 /nfs/dbraw/zinc/53/04/59/572530459.db2.gz WEYTXIWBHPEJJQ-YUMQZZPRSA-N 0 0 190.239 0.583 10 0 ACAERN O=C(NC[C@H]1CCC[C@@H]1CO)C1CC1 84313365 572530463 /nfs/dbraw/zinc/53/04/63/572530463.db2.gz FUPWLMRETPZMPF-NXEZZACHSA-N 0 0 197.278 0.921 10 0 ACAERN CCOC[C@H](O)CC(C)(C)O 238292092 572530483 /nfs/dbraw/zinc/53/04/83/572530483.db2.gz OVDVLTIORIZTCC-SSDOTTSWSA-N 0 0 162.229 0.545 10 0 ACAERN CCCOCCC(=O)c1nnnn1C 687929163 572530492 /nfs/dbraw/zinc/53/04/92/572530492.db2.gz DAVQMPUAFYZHOQ-UHFFFAOYSA-N 0 0 198.226 0.210 10 0 ACAERN CCOC(=O)C(=O)c1ccncc1F 238292677 572530493 /nfs/dbraw/zinc/53/04/93/572530493.db2.gz RVOLKNHAMDPRLL-UHFFFAOYSA-N 0 0 197.165 0.967 10 0 ACAERN CCOC[C@H](OCC)[C@@H](C)O 238292518 572530509 /nfs/dbraw/zinc/53/05/09/572530509.db2.gz XRSZRMGHCMVGKO-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@H](OC)C(=O)OCC 238292504 572530515 /nfs/dbraw/zinc/53/05/15/572530515.db2.gz LQMTVWWHWKYKPK-ZETCQYMHSA-N 0 0 176.212 0.601 10 0 ACAERN CCOC(=O)C(=O)[C@@H]1CCCO1 238291593 572530523 /nfs/dbraw/zinc/53/05/23/572530523.db2.gz JYNAEICLKGIKEA-LURJTMIESA-N 0 0 172.180 0.298 10 0 ACAERN CN[C@@H]1Cn2nc(C3CC3)cc2C1=O 74272567 572530557 /nfs/dbraw/zinc/53/05/57/572530557.db2.gz UJEACBJZDXINFW-MRVPVSSYSA-N 0 0 191.234 0.545 10 0 ACAERN C[NH2+][C@H]1CN(C2CC2)CC[C@H]1C(=O)[O-] 250765459 572530601 /nfs/dbraw/zinc/53/06/01/572530601.db2.gz SIXQHDJOALBSGW-BDAKNGLRSA-N 0 0 198.266 0.143 10 0 ACAERN CCOC[C@H](O)P(=O)(OC)OC 238292379 572530610 /nfs/dbraw/zinc/53/06/10/572530610.db2.gz YDJGKCZACIQWJP-ZCFIWIBFSA-N 0 0 198.155 0.827 10 0 ACAERN CCOC(=O)C(=O)CSCC 238289787 572532478 /nfs/dbraw/zinc/53/24/78/572532478.db2.gz OUTXFEPKFBQCLB-UHFFFAOYSA-N 0 0 176.237 0.872 10 0 ACAERN COC[C@@H](C(C)C)[N@H+](C)CC(=O)[O-] 87499686 572530622 /nfs/dbraw/zinc/53/06/22/572530622.db2.gz AAZKQMPAROJJSJ-QMMMGPOBSA-N 0 0 189.255 0.674 10 0 ACAERN COC(=O)[C@H](N)[C@H](C)OC1CC1 713277151 572530654 /nfs/dbraw/zinc/53/06/54/572530654.db2.gz OYNHBPAZVFPWRT-CAHLUQPWSA-N 0 0 173.212 0.054 10 0 ACAERN NOCCCOC1CC1 713277501 572530661 /nfs/dbraw/zinc/53/06/61/572530661.db2.gz QVYKEIFYBVCXCC-UHFFFAOYSA-N 0 0 131.175 0.446 10 0 ACAERN OC[C@H]1CCC[C@@H]1C[NH2+]C1COC1 84315493 572530676 /nfs/dbraw/zinc/53/06/76/572530676.db2.gz PFQQDWBCZMRCQC-RKDXNWHRSA-N 0 0 185.267 0.383 10 0 ACAERN CCOC[C@H](CO)[C@H](O)CC 238291355 572530685 /nfs/dbraw/zinc/53/06/85/572530685.db2.gz AOIAOYWEKWQTQK-JGVFFNPUSA-N 0 0 162.229 0.402 10 0 ACAERN CCOC[C@H](OCC)[C@H](C)O 238292526 572530697 /nfs/dbraw/zinc/53/06/97/572530697.db2.gz XRSZRMGHCMVGKO-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN C=CC(=O)NC[C@H]1CCC[C@@H]1CO 84313609 572530717 /nfs/dbraw/zinc/53/07/17/572530717.db2.gz ABSZSTJUVFRAAP-RKDXNWHRSA-N 0 0 183.251 0.697 10 0 ACAERN Cc1nc(-c2cnncn2)[nH]c1C=O 74276554 572530718 /nfs/dbraw/zinc/53/07/18/572530718.db2.gz CMZDDDYDCDTPST-UHFFFAOYSA-N 0 0 189.178 0.383 10 0 ACAERN NCC[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-] 84307576 572530733 /nfs/dbraw/zinc/53/07/33/572530733.db2.gz RZBYWKQBLZVNMZ-HTQZYQBOSA-N 0 0 186.255 0.036 10 0 ACAERN Nc1c[nH]c2cnoc12 250737586 572530756 /nfs/dbraw/zinc/53/07/56/572530756.db2.gz ILLSWISALABHDW-UHFFFAOYSA-N 0 0 123.115 0.738 10 0 ACAERN CC[NH2+][C@@H](CN(CC)CC)C(=O)[O-] 45375715 572530763 /nfs/dbraw/zinc/53/07/63/572530763.db2.gz RWEHHLIOFBKIMO-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN Cc1nc(-c2cnnc(N)n2)oc1C 74273167 572530775 /nfs/dbraw/zinc/53/07/75/572530775.db2.gz NYUYFJSRZNEQJP-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN OC[C@H]1CCC[C@H]1C[NH2+]C1COC1 84315495 572530796 /nfs/dbraw/zinc/53/07/96/572530796.db2.gz PFQQDWBCZMRCQC-DTWKUNHWSA-N 0 0 185.267 0.383 10 0 ACAERN CCOC(=O)OC[C@H](C)CO 238292316 572530809 /nfs/dbraw/zinc/53/08/09/572530809.db2.gz PVVCUKRLIIHDMA-ZCFIWIBFSA-N 0 0 162.185 0.788 10 0 ACAERN CCOC[C@H](O)C[C@](C)(O)CC 238292352 572530830 /nfs/dbraw/zinc/53/08/30/572530830.db2.gz SDLYLJOGFJFDMO-RKDXNWHRSA-N 0 0 176.256 0.935 10 0 ACAERN CCO[C@H](OC)[C@@H]1CCNC1=S 238291936 572530838 /nfs/dbraw/zinc/53/08/38/572530838.db2.gz BQEPWTWBEPRHSH-SVRRBLITSA-N 0 0 189.280 0.932 10 0 ACAERN CCOC(=O)OC[C@@H](C)CO 238292280 572530884 /nfs/dbraw/zinc/53/08/84/572530884.db2.gz PVVCUKRLIIHDMA-LURJTMIESA-N 0 0 162.185 0.788 10 0 ACAERN OC[C@@H]1CCC[C@@H]1C[NH2+]C1COC1 84315489 572530920 /nfs/dbraw/zinc/53/09/20/572530920.db2.gz PFQQDWBCZMRCQC-BDAKNGLRSA-N 0 0 185.267 0.383 10 0 ACAERN O=C([O-])C[C@]1(O)C[C@H]2CCCC[N@@H+]2C1 250873288 572530951 /nfs/dbraw/zinc/53/09/51/572530951.db2.gz SWGSRLRSRIZDSD-PSASIEDQSA-N 0 0 199.250 0.450 10 0 ACAERN COC[C@@H](C(C)C)[C@H]1CC(=O)NC1=O 87499544 572530965 /nfs/dbraw/zinc/53/09/65/572530965.db2.gz YMGCAZNNHBEPTM-SFYZADRCSA-N 0 0 199.250 0.568 10 0 ACAERN COC[C@@](C(=O)[O-])(C1CC1)[NH+](C)C 87498129 572530995 /nfs/dbraw/zinc/53/09/95/572530995.db2.gz RYJKVCGIMZPADR-VIFPVBQESA-N 0 0 187.239 0.428 10 0 ACAERN OCc1cc(OC2CC2)ncn1 713277676 572530997 /nfs/dbraw/zinc/53/09/97/572530997.db2.gz UXCDYSUTPJXOHD-UHFFFAOYSA-N 0 0 166.180 0.510 10 0 ACAERN O=C([O-])[C@@H]1CCC[C@H]1C[NH2+]CCO 84307602 572531012 /nfs/dbraw/zinc/53/10/12/572531012.db2.gz IVFQMQGCJJRSBT-JGVFFNPUSA-N 0 0 187.239 0.069 10 0 ACAERN N[C@@H](c1ccccc1)c1nc(=O)[nH]o1 74273350 572531042 /nfs/dbraw/zinc/53/10/42/572531042.db2.gz JIFYYBMJBUKDGC-ZETCQYMHSA-N 0 0 191.190 0.823 10 0 ACAERN COC(=O)[C@@H](N)[C@H](C)OC1CC1 713277153 572531047 /nfs/dbraw/zinc/53/10/47/572531047.db2.gz OYNHBPAZVFPWRT-FSPLSTOPSA-N 0 0 173.212 0.054 10 0 ACAERN NCC(=O)c1c[nH]c(-c2cnoc2)c1 74273264 572531063 /nfs/dbraw/zinc/53/10/63/572531063.db2.gz MOXJIBANMLXJHA-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN CCC(=O)NC[C@@H]1CCC[C@@H]1CO 84313708 572531080 /nfs/dbraw/zinc/53/10/80/572531080.db2.gz QJNRPSMZNPGMOP-DTWKUNHWSA-N 0 0 185.267 0.921 10 0 ACAERN Cc1ncc(N)c(-c2nonc2C)n1 74273128 572531081 /nfs/dbraw/zinc/53/10/81/572531081.db2.gz UJJDYPNVHZOZBQ-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN C=CC(=O)NC[C@@H]1CCC[C@@H]1CO 84313607 572531104 /nfs/dbraw/zinc/53/11/04/572531104.db2.gz ABSZSTJUVFRAAP-DTWKUNHWSA-N 0 0 183.251 0.697 10 0 ACAERN COC[C@@](O)(C(=O)OC)C(C)C 87498496 572531113 /nfs/dbraw/zinc/53/11/13/572531113.db2.gz SNJRNPDBKWHCKR-QMMMGPOBSA-N 0 0 176.212 0.193 10 0 ACAERN Cn1cc(C=O)c(Cc2ncco2)n1 74273386 572531120 /nfs/dbraw/zinc/53/11/20/572531120.db2.gz QLQTVMVQSMESNG-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN Cc1cc(=O)n(-c2cnc(N)nc2)[nH]1 250873768 572531124 /nfs/dbraw/zinc/53/11/24/572531124.db2.gz GQGDQIAERGBHRK-UHFFFAOYSA-N 0 0 191.194 0.259 10 0 ACAERN Cc1ncc(-c2nonc2N)c(C)n1 74273212 572531125 /nfs/dbraw/zinc/53/11/25/572531125.db2.gz PWWKLAWVOWODCW-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN Nc1ncc(CCc2ccon2)nn1 74273218 572531127 /nfs/dbraw/zinc/53/11/27/572531127.db2.gz HUYWZBJBTGHFPC-UHFFFAOYSA-N 0 0 191.194 0.227 10 0 ACAERN COC[C@@]1(C2CC2)C[NH2+]C[C@@H]1C(=O)[O-] 87499223 572531134 /nfs/dbraw/zinc/53/11/34/572531134.db2.gz GDUYZALZOKWZCT-PSASIEDQSA-N 0 0 199.250 0.333 10 0 ACAERN Cc1noc(NCC2(CCO)CC2)n1 235963862 572531156 /nfs/dbraw/zinc/53/11/56/572531156.db2.gz LJKQKYMIULNOMZ-UHFFFAOYSA-N 0 0 197.238 0.953 10 0 ACAERN NCC(=O)c1c[nH]c(-c2ncco2)c1 74273263 572531157 /nfs/dbraw/zinc/53/11/57/572531157.db2.gz FYZYOLPHFFGIEL-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN Nc1c(Cc2cccnc2)o[nH]c1=O 74273469 572531177 /nfs/dbraw/zinc/53/11/77/572531177.db2.gz IOURCGUMQWTROT-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN [NH3+]CCc1c[n-]n(C2CCC2)c1=O 250763919 572532598 /nfs/dbraw/zinc/53/25/98/572532598.db2.gz VVRGNXLEXJKPQG-UHFFFAOYSA-N 0 0 181.239 0.815 10 0 ACAERN CCOC(=O)[C@@](O)(COC)C1CC1 87498515 572531198 /nfs/dbraw/zinc/53/11/98/572531198.db2.gz UGGOOBWSPSISCZ-SECBINFHSA-N 0 0 188.223 0.337 10 0 ACAERN Cc1cc(=O)n(-c2ccncc2N)[nH]1 250878306 572531245 /nfs/dbraw/zinc/53/12/45/572531245.db2.gz ORAIDCQRUDJSPC-UHFFFAOYSA-N 0 0 190.206 0.864 10 0 ACAERN Cc1cc2c(o1)Cc1c-2[nH]c(=O)n1N 74273472 572531287 /nfs/dbraw/zinc/53/12/87/572531287.db2.gz LBJVDWDVQQAIHK-UHFFFAOYSA-N 0 0 191.190 0.363 10 0 ACAERN OC[C@@H]1CCC[C@H]1C[NH2+]C1COC1 84315491 572531296 /nfs/dbraw/zinc/53/12/96/572531296.db2.gz PFQQDWBCZMRCQC-IUCAKERBSA-N 0 0 185.267 0.383 10 0 ACAERN CC(=O)Nc1noc2c1CCCN2 250764985 572531317 /nfs/dbraw/zinc/53/13/17/572531317.db2.gz YTUILAJRSKRNCT-UHFFFAOYSA-N 0 0 181.195 0.991 10 0 ACAERN COC(=O)NC[C@H]1CCC[C@H]1CO 84314756 572531329 /nfs/dbraw/zinc/53/13/29/572531329.db2.gz WWGZROMJAYOHFW-SFYZADRCSA-N 0 0 187.239 0.751 10 0 ACAERN COC(=O)NC[C@@H]1CCC[C@@H]1CO 84314750 572531346 /nfs/dbraw/zinc/53/13/46/572531346.db2.gz WWGZROMJAYOHFW-JGVFFNPUSA-N 0 0 187.239 0.751 10 0 ACAERN C[NH2+][C@@H]1CN(C2CC2)CC[C@H]1C(=O)[O-] 250765462 572531359 /nfs/dbraw/zinc/53/13/59/572531359.db2.gz SIXQHDJOALBSGW-RKDXNWHRSA-N 0 0 198.266 0.143 10 0 ACAERN COC[C@@]([NH3+])(CC(=O)[O-])C1CC1 87499641 572531374 /nfs/dbraw/zinc/53/13/74/572531374.db2.gz MOOBTZYZGWCMKS-QMMMGPOBSA-N 0 0 173.212 0.215 10 0 ACAERN Cc1nc(C)c(-c2cnnc(N)n2)o1 74273164 572531382 /nfs/dbraw/zinc/53/13/82/572531382.db2.gz WIRNKIGIJRBOCH-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN CCC(=O)NC[C@H]1CCC[C@@H]1CO 84313710 572531386 /nfs/dbraw/zinc/53/13/86/572531386.db2.gz QJNRPSMZNPGMOP-RKDXNWHRSA-N 0 0 185.267 0.921 10 0 ACAERN CCOC(=O)[C@](O)(COC)C1CC1 87498518 572531387 /nfs/dbraw/zinc/53/13/87/572531387.db2.gz UGGOOBWSPSISCZ-VIFPVBQESA-N 0 0 188.223 0.337 10 0 ACAERN COC[C@](C(=O)[O-])(C1CC1)[NH+](C)C 87498131 572531394 /nfs/dbraw/zinc/53/13/94/572531394.db2.gz RYJKVCGIMZPADR-SECBINFHSA-N 0 0 187.239 0.428 10 0 ACAERN Cc1ncc(-c2cc[nH]c(=O)c2N)o1 74273395 572531406 /nfs/dbraw/zinc/53/14/06/572531406.db2.gz GMPIRWZJDWVYGD-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN N[C@H](c1ccccc1)c1nc(=O)[nH]o1 74273353 572531417 /nfs/dbraw/zinc/53/14/17/572531417.db2.gz JIFYYBMJBUKDGC-SSDOTTSWSA-N 0 0 191.190 0.823 10 0 ACAERN COC[C@](O)(C(=O)OC)C(C)C 87498499 572531441 /nfs/dbraw/zinc/53/14/41/572531441.db2.gz SNJRNPDBKWHCKR-MRVPVSSYSA-N 0 0 176.212 0.193 10 0 ACAERN NCC(=O)c1cc(-c2cocn2)c[nH]1 74273260 572531455 /nfs/dbraw/zinc/53/14/55/572531455.db2.gz JQMKLPCRPDOYHL-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN CC(C)c1nc(C=O)nn2cnnc12 74273199 572531462 /nfs/dbraw/zinc/53/14/62/572531462.db2.gz JXWRIBOMPHSAET-UHFFFAOYSA-N 0 0 191.194 0.455 10 0 ACAERN CCO[C@H](CO)[C@H](O)C(C)C 238289981 572531497 /nfs/dbraw/zinc/53/14/97/572531497.db2.gz CKDXGLUADITQTL-HTQZYQBOSA-N 0 0 162.229 0.401 10 0 ACAERN CC[C@H](NNc1ccccc1)C(N)=O 238293057 572531554 /nfs/dbraw/zinc/53/15/54/572531554.db2.gz NGLJYFMUSHPRND-VIFPVBQESA-N 0 0 193.250 0.867 10 0 ACAERN CC[C@@](C)(CO)COC(=O)NC 238290227 572531569 /nfs/dbraw/zinc/53/15/69/572531569.db2.gz KGGBOBUIRCKTGV-QMMMGPOBSA-N 0 0 175.228 0.751 10 0 ACAERN CCOC[C@]1(C)OC[C@H](CO)O1 238293431 572531625 /nfs/dbraw/zinc/53/16/25/572531625.db2.gz MRGWSELWRVZDLH-JGVFFNPUSA-N 0 0 176.212 0.147 10 0 ACAERN C[NH2+][C@@](COC)(CC(=O)[O-])C1CC1 87500322 572532190 /nfs/dbraw/zinc/53/21/90/572532190.db2.gz GZQKWJDPPZJNLX-SECBINFHSA-N 0 0 187.239 0.476 10 0 ACAERN [NH3+]CCCn1[n-]c(C2CC2)cc1=O 250768092 572531725 /nfs/dbraw/zinc/53/17/25/572531725.db2.gz LFVOPHNWHQJAJF-UHFFFAOYSA-N 0 0 181.239 0.815 10 0 ACAERN CCOC(=O)CN[C@@H]1CCCCO1 238289792 572531786 /nfs/dbraw/zinc/53/17/86/572531786.db2.gz XVQPQJKDUSSMQK-QMMMGPOBSA-N 0 0 187.239 0.666 10 0 ACAERN CC[C@](C)(O)C(=O)CC[C@@H](C)O 238289950 572531806 /nfs/dbraw/zinc/53/18/06/572531806.db2.gz FMRGFXCPXFYARV-APPZFPTMSA-N 0 0 174.240 0.878 10 0 ACAERN CC#CCC[NH2+]C[C@@H](C)C(=O)[O-] 125706211 572531815 /nfs/dbraw/zinc/53/18/15/572531815.db2.gz VJKODELBKACDIV-MRVPVSSYSA-N 0 0 169.224 0.710 10 0 ACAERN CCOC[C@]1(C)C[C@H](C(=O)[O-])C[NH2+]1 238293410 572531835 /nfs/dbraw/zinc/53/18/35/572531835.db2.gz GOGWLSBBXRTCAE-CBAPKCEASA-N 0 0 187.239 0.476 10 0 ACAERN O=C([O-])C[C@@]1(O)C[C@H]2CCCC[N@@H+]2C1 250873289 572531842 /nfs/dbraw/zinc/53/18/42/572531842.db2.gz SWGSRLRSRIZDSD-SCZZXKLOSA-N 0 0 199.250 0.450 10 0 ACAERN COCCNc1ncc(N)cc1OC 76982647 572531866 /nfs/dbraw/zinc/53/18/66/572531866.db2.gz ASFNWTQUTKYMAI-UHFFFAOYSA-N 0 0 197.238 0.731 10 0 ACAERN C[NH2+][C@](COC)(CC(=O)[O-])C1CC1 87500318 572531913 /nfs/dbraw/zinc/53/19/13/572531913.db2.gz GZQKWJDPPZJNLX-VIFPVBQESA-N 0 0 187.239 0.476 10 0 ACAERN CC[C@@H](SC1=[NH+]CCN1)C(=O)[O-] 238291199 572531925 /nfs/dbraw/zinc/53/19/25/572531925.db2.gz VBVLSAZOXJDPHZ-RXMQYKEDSA-N 0 0 188.252 0.542 10 0 ACAERN Cc1cc(=O)n(-c2cccnc2N)[nH]1 250881966 572532642 /nfs/dbraw/zinc/53/26/42/572532642.db2.gz VOGVHIJEFKUEAE-UHFFFAOYSA-N 0 0 190.206 0.864 10 0 ACAERN CCOC(=O)COC(=O)NC(C)C 238290912 572532643 /nfs/dbraw/zinc/53/26/43/572532643.db2.gz DIUAVJWODQVWBF-UHFFFAOYSA-N 0 0 189.211 0.684 10 0 ACAERN CCc1nnc([C@H](N)CC(=O)[O-])o1 238291128 572532076 /nfs/dbraw/zinc/53/20/76/572532076.db2.gz LJERCJSSPWPYFH-SCSAIBSYSA-N 0 0 185.183 0.107 10 0 ACAERN COC[C@@]1(O)CCC[C@@H](OC)C1 234760594 572532134 /nfs/dbraw/zinc/53/21/34/572532134.db2.gz LEBUWLSEMCGQFM-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN COc1cc(N)cnc1NC[C@H](C)O 76982586 572532647 /nfs/dbraw/zinc/53/26/47/572532647.db2.gz OMAHHGUUJXTUKB-LURJTMIESA-N 0 0 197.238 0.465 10 0 ACAERN C[C@@H]([NH3+])CC[N-]C(=O)C(F)(F)F 63169876 572532280 /nfs/dbraw/zinc/53/22/80/572532280.db2.gz FRFHJDYTFJEICM-SCSAIBSYSA-N 0 0 184.161 0.402 10 0 ACAERN CCOC(=O)C=C1CC[C@@H](CO)N1 238292967 572532348 /nfs/dbraw/zinc/53/23/48/572532348.db2.gz UFXUIFDURQOEIU-TVSKSKRASA-N 0 0 185.223 0.178 10 0 ACAERN Cc1cnn(C[C@@H](C)CO)c(=O)c1 235126264 572532424 /nfs/dbraw/zinc/53/24/24/572532424.db2.gz BOYOFIVCVOVMCU-MRVPVSSYSA-N 0 0 182.223 0.180 10 0 ACAERN CC[C@](C)(O)C(=O)CC[NH+](C)C 238289916 572532440 /nfs/dbraw/zinc/53/24/40/572532440.db2.gz RJZLKNFFDNAQAL-VIFPVBQESA-N 0 0 173.256 0.668 10 0 ACAERN COc1cccnc1/C=C(/N)C(=O)[O-] 235123871 572532495 /nfs/dbraw/zinc/53/24/95/572532495.db2.gz RYLKMXFZPYXCEH-AATRIKPKSA-N 0 0 194.190 0.474 10 0 ACAERN O=Cc1ccc(-c2cc[nH]c(=O)n2)[nH]1 74276607 572532521 /nfs/dbraw/zinc/53/25/21/572532521.db2.gz UOUSJBZNVHCDON-UHFFFAOYSA-N 0 0 189.174 0.990 10 0 ACAERN CCO[C@H](CO)[C@@H](O)C(C)C 238289952 572532552 /nfs/dbraw/zinc/53/25/52/572532552.db2.gz CKDXGLUADITQTL-SFYZADRCSA-N 0 0 162.229 0.401 10 0 ACAERN CCOC(=O)SC[C@H](O)CO 238293168 572532568 /nfs/dbraw/zinc/53/25/68/572532568.db2.gz DOMGJNPQGJEPIS-RXMQYKEDSA-N 0 0 180.225 0.229 10 0 ACAERN CCOC[C@]1(CC)NC(=O)NC1=O 238293468 572532605 /nfs/dbraw/zinc/53/26/05/572532605.db2.gz XQSIYTIMIYLDET-QMMMGPOBSA-N 0 0 186.211 0.011 10 0 ACAERN C[C@@H](CO)N(C)C(=O)C(F)F 235126814 572532614 /nfs/dbraw/zinc/53/26/14/572532614.db2.gz YTSKOQFCFJGGPV-BYPYZUCNSA-N 0 0 167.155 0.091 10 0 ACAERN CN(NCCC(N)=O)c1ccccc1 238294803 572532911 /nfs/dbraw/zinc/53/29/11/572532911.db2.gz HSYKGDQRVNWCEK-UHFFFAOYSA-N 0 0 193.250 0.503 10 0 ACAERN CC[C@](C)(O)C(=O)CC[C@H](C)O 238289965 572532917 /nfs/dbraw/zinc/53/29/17/572532917.db2.gz FMRGFXCPXFYARV-CBAPKCEASA-N 0 0 174.240 0.878 10 0 ACAERN CCc1n[nH]c(CCOC)n1 53731501 572532934 /nfs/dbraw/zinc/53/29/34/572532934.db2.gz SAHLUWAXEDVNJM-UHFFFAOYSA-N 0 0 155.201 0.556 10 0 ACAERN Nc1c(O)cccc1-n1nccn1 250771818 572532958 /nfs/dbraw/zinc/53/29/58/572532958.db2.gz AFACRMXFZPMTCA-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN CC[C@](C)(O)C(=O)CCCO 238289895 572532969 /nfs/dbraw/zinc/53/29/69/572532969.db2.gz KYHCNSYEHZLZHN-QMMMGPOBSA-N 0 0 160.213 0.489 10 0 ACAERN [NH3+]CCc1c[n-]n(C2CC2)c1=O 250754526 572533061 /nfs/dbraw/zinc/53/30/61/572533061.db2.gz QGRBCEDJJMFSOZ-UHFFFAOYSA-N 0 0 167.212 0.425 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H](C)OC1CC1 713277686 572533071 /nfs/dbraw/zinc/53/30/71/572533071.db2.gz VBQRKOVMZZMMQS-HTRCEHHLSA-N 0 0 187.239 0.444 10 0 ACAERN CCOC(=O)C=C1CC[C@H](CO)N1 238293023 572533077 /nfs/dbraw/zinc/53/30/77/572533077.db2.gz UFXUIFDURQOEIU-GRKOMRHMSA-N 0 0 185.223 0.178 10 0 ACAERN COc1cc(N)cnc1NCCCO 76982572 572533104 /nfs/dbraw/zinc/53/31/04/572533104.db2.gz UIQQBZZWKFPVOU-UHFFFAOYSA-N 0 0 197.238 0.467 10 0 ACAERN CCOC(=O)CN[C@H](C)C(C)=O 238289953 572533149 /nfs/dbraw/zinc/53/31/49/572533149.db2.gz CJUQGYVULUZVCT-ZCFIWIBFSA-N 0 0 173.212 0.117 10 0 ACAERN CCOC[C@H](C)O[C@@H](C)CO 238290759 572533156 /nfs/dbraw/zinc/53/31/56/572533156.db2.gz UETAFWAESINOSO-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC(=O)[C@@H](N)[C@H](C)OC1CC1 713277696 572533197 /nfs/dbraw/zinc/53/31/97/572533197.db2.gz VBQRKOVMZZMMQS-XPUUQOCRSA-N 0 0 187.239 0.444 10 0 ACAERN COc1cc(N)cnc1NC[C@@H](C)O 76982587 572533550 /nfs/dbraw/zinc/53/35/50/572533550.db2.gz OMAHHGUUJXTUKB-ZCFIWIBFSA-N 0 0 197.238 0.465 10 0 ACAERN CN(C)n1c(=O)cc[nH]c1=S 238293308 572533369 /nfs/dbraw/zinc/53/33/69/572533369.db2.gz GXXWCZSZCBOVPF-UHFFFAOYSA-N 0 0 171.225 0.103 10 0 ACAERN COC[C@@]1(O)CCS[C@H]1C 234760735 572533380 /nfs/dbraw/zinc/53/33/80/572533380.db2.gz UQPLCKKRYKNBQE-BQBZGAKWSA-N 0 0 162.254 0.889 10 0 ACAERN CCOC[C@](O)(CO)C(C)(C)C 238293352 572533488 /nfs/dbraw/zinc/53/34/88/572533488.db2.gz WURDCHSPAJBRLC-SECBINFHSA-N 0 0 176.256 0.792 10 0 ACAERN CO[C@H](C)[C@@H]1C[NH2+]C[C@@]1(F)C(=O)[O-] 689463460 572534971 /nfs/dbraw/zinc/53/49/71/572534971.db2.gz IRFCCRSFKATDFT-CHKWXVPMSA-N 0 0 191.202 0.034 10 0 ACAERN COC[C@@]1(O)CCS[C@@H]1C 234760700 572533501 /nfs/dbraw/zinc/53/35/01/572533501.db2.gz UQPLCKKRYKNBQE-RQJHMYQMSA-N 0 0 162.254 0.889 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](C)OC1CC1 713277689 572533523 /nfs/dbraw/zinc/53/35/23/572533523.db2.gz VBQRKOVMZZMMQS-POYBYMJQSA-N 0 0 187.239 0.444 10 0 ACAERN CC#CCC[NH2+]C[C@H](C)C(=O)[O-] 125706326 572533638 /nfs/dbraw/zinc/53/36/38/572533638.db2.gz VJKODELBKACDIV-QMMMGPOBSA-N 0 0 169.224 0.710 10 0 ACAERN CCOC(=O)SC[C@@H](O)CO 238293143 572533648 /nfs/dbraw/zinc/53/36/48/572533648.db2.gz DOMGJNPQGJEPIS-YFKPBYRVSA-N 0 0 180.225 0.229 10 0 ACAERN CCOC[C@H](C)O[C@H](C)CO 238290768 572533668 /nfs/dbraw/zinc/53/36/68/572533668.db2.gz UETAFWAESINOSO-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC(=O)[C@@H](N)[C@@H](C)OC1CC1 713277692 572533695 /nfs/dbraw/zinc/53/36/95/572533695.db2.gz VBQRKOVMZZMMQS-SVRRBLITSA-N 0 0 187.239 0.444 10 0 ACAERN CCOC[C@]1(C)OC[C@@H](CO)O1 238293420 572533730 /nfs/dbraw/zinc/53/37/30/572533730.db2.gz MRGWSELWRVZDLH-HTQZYQBOSA-N 0 0 176.212 0.147 10 0 ACAERN CN1CCc2c(C3CC3)nc(N)nc21 74274102 572533733 /nfs/dbraw/zinc/53/37/33/572533733.db2.gz KCIVBUAMBKDMMR-UHFFFAOYSA-N 0 0 190.250 0.929 10 0 ACAERN COC[C@@](C[NH3+])(CC(=O)[O-])C(C)C 87501353 572533753 /nfs/dbraw/zinc/53/37/53/572533753.db2.gz LAAYQLPKPNEYED-VIFPVBQESA-N 0 0 189.255 0.709 10 0 ACAERN COC[C@@H](/C=C(/CO)OC)OC 308052479 572533797 /nfs/dbraw/zinc/53/37/97/572533797.db2.gz SOYCREGECMVNAJ-RBMBQVQZSA-N 0 0 176.212 0.170 10 0 ACAERN CC[C@](C)(O)C(=O)COC(C)=O 238290004 572533847 /nfs/dbraw/zinc/53/38/47/572533847.db2.gz LACFEPVTXZYLON-QMMMGPOBSA-N 0 0 174.196 0.280 10 0 ACAERN CCOC(=O)CN[C@H]1CCCCO1 238290159 572533868 /nfs/dbraw/zinc/53/38/68/572533868.db2.gz XVQPQJKDUSSMQK-MRVPVSSYSA-N 0 0 187.239 0.666 10 0 ACAERN C[C@H]([NH3+])CC[N-]C(=O)C(F)(F)F 63169875 572533896 /nfs/dbraw/zinc/53/38/96/572533896.db2.gz FRFHJDYTFJEICM-BYPYZUCNSA-N 0 0 184.161 0.402 10 0 ACAERN Cn1nc2cc(O)ccc2c1CCO 250805247 572534108 /nfs/dbraw/zinc/53/41/08/572534108.db2.gz NSFAQUSYNTXAPZ-UHFFFAOYSA-N 0 0 192.218 0.814 10 0 ACAERN O=C([O-])[C@]12CCC[NH2+][C@@H]1C[C@H](O)CC2 250974364 572534248 /nfs/dbraw/zinc/53/42/48/572534248.db2.gz AMZFDJLFUZZDOA-MRTMQBJTSA-N 0 0 199.250 0.354 10 0 ACAERN O=Cc1cc(-c2cnc(=O)[nH]c2)c[nH]1 74276603 572534434 /nfs/dbraw/zinc/53/44/34/572534434.db2.gz UFGKQFIDJCJXTR-UHFFFAOYSA-N 0 0 189.174 0.578 10 0 ACAERN C/C=C/C=C\C(=O)OC[C@@H](O)CO 90628801 572534464 /nfs/dbraw/zinc/53/44/64/572534464.db2.gz MWGSVTRLIJVOLO-NYMSKSTHSA-N 0 0 186.207 0.015 10 0 ACAERN COC[C@@H](C1CC1)[NH+]1CC(C(=O)[O-])C1 87500097 572534473 /nfs/dbraw/zinc/53/44/73/572534473.db2.gz GFQDLXBBZDENTP-VIFPVBQESA-N 0 0 199.250 0.428 10 0 ACAERN CO[C@H](C)[C@@H]1C[NH2+]C[C@]1(F)C(=O)[O-] 689463463 572535253 /nfs/dbraw/zinc/53/52/53/572535253.db2.gz IRFCCRSFKATDFT-GKROBHDKSA-N 0 0 191.202 0.034 10 0 ACAERN COC[C@@]1(CO)CCCOC1 234760328 572534556 /nfs/dbraw/zinc/53/45/56/572534556.db2.gz AADQYDZJIMOFAP-QMMMGPOBSA-N 0 0 160.213 0.422 10 0 ACAERN O=C([O-])C[C@@H]1CC[N@@H+](CCCO)C1 84380679 572534560 /nfs/dbraw/zinc/53/45/60/572534560.db2.gz GUMZLPNUEBVPPU-QMMMGPOBSA-N 0 0 187.239 0.165 10 0 ACAERN Cc1noc(NC[C@@H](C)CO)n1 235132961 572534579 /nfs/dbraw/zinc/53/45/79/572534579.db2.gz ZHUJFSGNLATWHF-RXMQYKEDSA-N 0 0 171.200 0.418 10 0 ACAERN Cn1nc2cc(O)ccc2c1CO 250801082 572534595 /nfs/dbraw/zinc/53/45/95/572534595.db2.gz FDSHYWVZPZORBT-UHFFFAOYSA-N 0 0 178.191 0.771 10 0 ACAERN COC[C@@]1(O)CCCC[C@H]1OC 234760531 572534630 /nfs/dbraw/zinc/53/46/30/572534630.db2.gz VWSYJPREPSFLRA-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CO[C@@H]1CCC[C@@](O)(CO)C1 234760292 572534692 /nfs/dbraw/zinc/53/46/92/572534692.db2.gz HFNYIFQKGREXNN-SFYZADRCSA-N 0 0 160.213 0.299 10 0 ACAERN CCOC(=O)C[C@@H](C)C(N)=O 238296068 572534748 /nfs/dbraw/zinc/53/47/48/572534748.db2.gz IKYGFMRWTRERLF-RXMQYKEDSA-N 0 0 159.185 0.061 10 0 ACAERN C[C@H](OC1CC1)[C@@H]([NH2+]C1CC1)C(=O)[O-] 713277990 572534784 /nfs/dbraw/zinc/53/47/84/572534784.db2.gz ZZVHZNPNEJKQQZ-IMTBSYHQSA-N 0 0 199.250 0.759 10 0 ACAERN COCO[C@@H](C)/C=C\CO 90629005 572534794 /nfs/dbraw/zinc/53/47/94/572534794.db2.gz ADBWZCUWIYRQJQ-AVALRIAPSA-N 0 0 146.186 0.544 10 0 ACAERN CCOC(=O)[C@H](O)c1ccco1 84379493 572534800 /nfs/dbraw/zinc/53/48/00/572534800.db2.gz RAMRLZBGFKYYQT-SSDOTTSWSA-N 0 0 170.164 0.876 10 0 ACAERN Cc1cnnc(NC[C@@H](C)CO)c1 235131037 572534817 /nfs/dbraw/zinc/53/48/17/572534817.db2.gz QVNWQEVGTYCZEM-MRVPVSSYSA-N 0 0 181.239 0.825 10 0 ACAERN C[C@@H](OC1CC1)[C@H]([NH2+]C1CC1)C(=O)[O-] 713277991 572534880 /nfs/dbraw/zinc/53/48/80/572534880.db2.gz ZZVHZNPNEJKQQZ-MUWHJKNJSA-N 0 0 199.250 0.759 10 0 ACAERN CC(=O)CCC(=O)C(=O)N(C)C 238296396 572534885 /nfs/dbraw/zinc/53/48/85/572534885.db2.gz NWWKEZZOJLZATL-UHFFFAOYSA-N 0 0 171.196 0.013 10 0 ACAERN COC[C@H](C(C)C)[C@@H](O)C(=O)OC 87501673 572535281 /nfs/dbraw/zinc/53/52/81/572535281.db2.gz GIKRNWVUMLHHOW-HTQZYQBOSA-N 0 0 190.239 0.439 10 0 ACAERN CCc1n[nH]c(-c2nccnc2N)n1 63216284 572534897 /nfs/dbraw/zinc/53/48/97/572534897.db2.gz SZFHQBJFYNXWNS-UHFFFAOYSA-N 0 0 190.210 0.406 10 0 ACAERN CC[C@](CO)(C(N)=O)c1ccccc1 238294909 572534909 /nfs/dbraw/zinc/53/49/09/572534909.db2.gz CAXCVOGJVIKEBK-LLVKDONJSA-N 0 0 193.246 0.812 10 0 ACAERN CCOc1ccc([C@H](CO)[NH2+]C)nc1 238296370 572534928 /nfs/dbraw/zinc/53/49/28/572534928.db2.gz BFFLOYIIIZBGAR-JTQLQIEISA-N 0 0 196.250 0.733 10 0 ACAERN CC[C@H](C)[C@@H](CO)OC(C)=O 238294069 572534953 /nfs/dbraw/zinc/53/49/53/572534953.db2.gz XUNDSUKPHGHBEM-POYBYMJQSA-N 0 0 160.213 0.957 10 0 ACAERN Cc1nc(-c2cnn(C)c2)[nH]c1C=O 74274834 572535003 /nfs/dbraw/zinc/53/50/03/572535003.db2.gz JUBKLXJBTAMRCM-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Cn1nc(N)nc1-c1ccc(O)cc1 250807299 572535014 /nfs/dbraw/zinc/53/50/14/572535014.db2.gz PXBBLQCWRSSBCX-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN C[NH2+][C@](C)(COC1CC1)C(=O)[O-] 713280426 572535056 /nfs/dbraw/zinc/53/50/56/572535056.db2.gz MBGFMXKUQWRXHN-MRVPVSSYSA-N 0 0 173.212 0.228 10 0 ACAERN CCOC(=O)[C@@H](O)c1cccnc1N 84379596 572535083 /nfs/dbraw/zinc/53/50/83/572535083.db2.gz KMFLTOVHNJQNPX-ZETCQYMHSA-N 0 0 196.206 0.260 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]2CCSC[C@H]12 250797077 572535114 /nfs/dbraw/zinc/53/51/14/572535114.db2.gz ASHHXDSFCWZYRW-NKWVEPMBSA-N 0 0 187.264 0.508 10 0 ACAERN Cc1cn(C)nc1-c1n[nH]cc1C=O 74274907 572535120 /nfs/dbraw/zinc/53/51/20/572535120.db2.gz HTRYOZBGYOILLG-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN CC[C@H](C(N)=O)[C@H](CC)C(N)=O 238294678 572535138 /nfs/dbraw/zinc/53/51/38/572535138.db2.gz QRAJPMAMBZVKDS-WDSKDSINSA-N 0 0 172.228 0.009 10 0 ACAERN Cc1cnn(C)c1-c1cnc(N)nn1 74274600 572535195 /nfs/dbraw/zinc/53/51/95/572535195.db2.gz OCOBKDVEYBHRTF-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccco1 84379494 572535208 /nfs/dbraw/zinc/53/52/08/572535208.db2.gz RAMRLZBGFKYYQT-ZETCQYMHSA-N 0 0 170.164 0.876 10 0 ACAERN Cc1cnn(C)c1-c1cnnc(N)n1 74274577 572535219 /nfs/dbraw/zinc/53/52/19/572535219.db2.gz TZYULDOLYMXSAE-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN CN(C)C[C@H]([NH3+])[C@@H](O)c1ccco1 74283500 572535272 /nfs/dbraw/zinc/53/52/72/572535272.db2.gz NVROCEDLFLTFHH-IONNQARKSA-N 0 0 184.239 0.202 10 0 ACAERN CCOC(=O)[C@@H](C(N)=O)c1ccco1 238294634 572535260 /nfs/dbraw/zinc/53/52/60/572535260.db2.gz QHVZVNMBHOREPR-SSDOTTSWSA-N 0 0 197.190 0.412 10 0 ACAERN CCCCN1CCC[NH2+][C@@H](C)C1=O 63215038 572535225 /nfs/dbraw/zinc/53/52/25/572535225.db2.gz UJXIKDZFZWJRKU-VIFPVBQESA-N 0 0 184.283 0.997 10 0 ACAERN Cc1cc(-c2nn(C)cc2C=O)n[nH]1 74274901 572535399 /nfs/dbraw/zinc/53/53/99/572535399.db2.gz KWBXYUNCCHCRPV-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Nc1c(O)cccc1-n1ccnn1 250773888 572535452 /nfs/dbraw/zinc/53/54/52/572535452.db2.gz CGZCYSUCAXLMRM-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN CC[C@H](C)[C@H](C(=O)NC)[NH+](C)C 238294512 572535459 /nfs/dbraw/zinc/53/54/59/572535459.db2.gz KZGHWISMYXATJO-JGVFFNPUSA-N 0 0 172.272 0.709 10 0 ACAERN CCOC(=O)/C=C/C[C@@H](O)C(C)=O 238294025 572535473 /nfs/dbraw/zinc/53/54/73/572535473.db2.gz PLPAMWYXSQQSGP-YZCDNWJKSA-N 0 0 186.207 0.446 10 0 ACAERN CC[C@@H](C)[NH2+]CCS(=O)(=O)[O-] 238293967 572535489 /nfs/dbraw/zinc/53/54/89/572535489.db2.gz FASGBZXRWCYMHX-ZCFIWIBFSA-N 0 0 181.257 0.262 10 0 ACAERN CCOC(=O)C[C@@H](C)OC(=O)NC 238296614 572535509 /nfs/dbraw/zinc/53/55/09/572535509.db2.gz GPRZDQBCTDIIHK-ZCFIWIBFSA-N 0 0 189.211 0.684 10 0 ACAERN CCOC(=O)[C@@H](O)c1cnccn1 84379476 572535518 /nfs/dbraw/zinc/53/55/18/572535518.db2.gz JVLQMERKZTXPMZ-ZETCQYMHSA-N 0 0 182.179 0.073 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccnn1CC 84379631 572535530 /nfs/dbraw/zinc/53/55/30/572535530.db2.gz MOHLHIWBQGLXOM-QMMMGPOBSA-N 0 0 198.222 0.500 10 0 ACAERN Cn1ccc(-c2cc[nH]c(=O)c2N)n1 74274695 572535564 /nfs/dbraw/zinc/53/55/64/572535564.db2.gz PSPIOUIUNGFPGD-UHFFFAOYSA-N 0 0 190.206 0.358 10 0 ACAERN Nc1cc2ncc(C3COC3)cn2n1 74274806 572535581 /nfs/dbraw/zinc/53/55/81/572535581.db2.gz DBJXIQSNBABUDD-UHFFFAOYSA-N 0 0 190.206 0.425 10 0 ACAERN CCOC(=O)[C@H](O)c1ccnn1CC 84379632 572535584 /nfs/dbraw/zinc/53/55/84/572535584.db2.gz MOHLHIWBQGLXOM-MRVPVSSYSA-N 0 0 198.222 0.500 10 0 ACAERN Cc1n[nH]cc1-c1cnc(C=O)n1C 74274748 572535623 /nfs/dbraw/zinc/53/56/23/572535623.db2.gz UVGOLORXLLOACN-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN C[C@@H](CO)CNc1cc(N)ns1 235131577 572535638 /nfs/dbraw/zinc/53/56/38/572535638.db2.gz HOXDOMOEEABPIP-RXMQYKEDSA-N 0 0 187.268 0.766 10 0 ACAERN CO[C@H](C)[C@H]1C[NH2+]C[C@]1(F)C(=O)[O-] 689463457 572535862 /nfs/dbraw/zinc/53/58/62/572535862.db2.gz IRFCCRSFKATDFT-ATRFCDNQSA-N 0 0 191.202 0.034 10 0 ACAERN CCOC(=O)[C@H](O)c1cnccn1 84379475 572535879 /nfs/dbraw/zinc/53/58/79/572535879.db2.gz JVLQMERKZTXPMZ-SSDOTTSWSA-N 0 0 182.179 0.073 10 0 ACAERN Cc1nc(-c2cnc(N)nn2)c(C)[nH]1 74274598 572535927 /nfs/dbraw/zinc/53/59/27/572535927.db2.gz CJCPASVUGVOHPK-UHFFFAOYSA-N 0 0 190.210 0.461 10 0 ACAERN CCOC(=O)[C@@H](O)c1cnn(CC)c1 84379499 572535929 /nfs/dbraw/zinc/53/59/29/572535929.db2.gz BJYGMPWSIQYBGQ-QMMMGPOBSA-N 0 0 198.222 0.500 10 0 ACAERN C[NH+](C)CCC/C=C/C(=O)[O-] 238296359 572535941 /nfs/dbraw/zinc/53/59/41/572535941.db2.gz LBHAFOCSKUQGON-GQCTYLIASA-N 0 0 157.213 0.969 10 0 ACAERN Cc1nc(-c2ccc(C=O)[nH]2)nn1C 74274704 572535945 /nfs/dbraw/zinc/53/59/45/572535945.db2.gz NCUWLKLGGQLWPZ-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN C[C@@H](C[N@@H+]1CC[C@@](C)(O)C1)C(=O)[O-] 235134455 572535970 /nfs/dbraw/zinc/53/59/70/572535970.db2.gz IBKGUJLMYUKZEK-IONNQARKSA-N 0 0 187.239 0.164 10 0 ACAERN O=C([O-])C[C@H]1CC[N@@H+](CCCO)C1 84380680 572536028 /nfs/dbraw/zinc/53/60/28/572536028.db2.gz GUMZLPNUEBVPPU-MRVPVSSYSA-N 0 0 187.239 0.165 10 0 ACAERN CC(C)C(=O)OCCCC(N)=O 308052488 572536029 /nfs/dbraw/zinc/53/60/29/572536029.db2.gz SPIFNYZICFMRFI-UHFFFAOYSA-N 0 0 173.212 0.451 10 0 ACAERN CCOC(=O)C(C)(C)CNC(N)=O 238294252 572537185 /nfs/dbraw/zinc/53/71/85/572537185.db2.gz GEHQGPWPODFANH-UHFFFAOYSA-N 0 0 188.227 0.244 10 0 ACAERN CCOC(=O)/C=C/COCCO 238293942 572536142 /nfs/dbraw/zinc/53/61/42/572536142.db2.gz WGWGPRXDNRLAOR-ONEGZZNKSA-N 0 0 174.196 0.115 10 0 ACAERN COC[C@@H](C1CC1)[C@@H](O)C(=O)OC 87501664 572536147 /nfs/dbraw/zinc/53/61/47/572536147.db2.gz RXEWIQPRLKYEPB-JGVFFNPUSA-N 0 0 188.223 0.193 10 0 ACAERN Cn1[n-]c2cc(=O)ccc-2c1C(N)=[NH2+] 250807263 572536170 /nfs/dbraw/zinc/53/61/70/572536170.db2.gz PUCSJYDZGBTMOE-UHFFFAOYSA-N 0 0 190.206 0.563 10 0 ACAERN CCOC(=O)[C@@H](C)C[C@@H](C)O 238295936 572536250 /nfs/dbraw/zinc/53/62/50/572536250.db2.gz PLEQDFVPZNCWGT-NKWVEPMBSA-N 0 0 160.213 0.957 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]2CCSC[C@@H]12 250797075 572536256 /nfs/dbraw/zinc/53/62/56/572536256.db2.gz ASHHXDSFCWZYRW-BQBZGAKWSA-N 0 0 187.264 0.508 10 0 ACAERN CCOC(=O)/C=C/[C@](C)(CO)OC 238294409 572536262 /nfs/dbraw/zinc/53/62/62/572536262.db2.gz LVLWSKNODPIHEH-VUHVRTRXSA-N 0 0 188.223 0.503 10 0 ACAERN CCCCN1CCC[NH2+][C@H](C)C1=O 63215037 572536265 /nfs/dbraw/zinc/53/62/65/572536265.db2.gz UJXIKDZFZWJRKU-SECBINFHSA-N 0 0 184.283 0.997 10 0 ACAERN COC[C@@H](/C=C(\CO)OC)OC 308052482 572536296 /nfs/dbraw/zinc/53/62/96/572536296.db2.gz SOYCREGECMVNAJ-RXLGXGPVSA-N 0 0 176.212 0.170 10 0 ACAERN Nc1cncnc1NCCCCO 236389795 572537358 /nfs/dbraw/zinc/53/73/58/572537358.db2.gz WBQCBOZDOGNUPO-UHFFFAOYSA-N 0 0 182.227 0.243 10 0 ACAERN C[C@H](OC1CC1)[C@H]([NH2+]C1CC1)C(=O)[O-] 713277992 572536352 /nfs/dbraw/zinc/53/63/52/572536352.db2.gz ZZVHZNPNEJKQQZ-RCOVLWMOSA-N 0 0 199.250 0.759 10 0 ACAERN CCOC(=O)C(C)(C)OC(=O)NC 238294577 572536355 /nfs/dbraw/zinc/53/63/55/572536355.db2.gz BPPMYVGJYYKMLD-UHFFFAOYSA-N 0 0 189.211 0.684 10 0 ACAERN NCC(=O)c1c[nH]c(-c2ncc[nH]2)c1 74274622 572536364 /nfs/dbraw/zinc/53/63/64/572536364.db2.gz JOZOUUPFSLTUPI-UHFFFAOYSA-N 0 0 190.206 0.546 10 0 ACAERN CCOC(=O)[C@H](O)c1cncc(F)c1 84379473 572536448 /nfs/dbraw/zinc/53/64/48/572536448.db2.gz XTGKLURXOIAANI-MRVPVSSYSA-N 0 0 199.181 0.817 10 0 ACAERN CCOC(=O)/C=C/[C@@](C)(CO)OC 238294366 572537360 /nfs/dbraw/zinc/53/73/60/572537360.db2.gz LVLWSKNODPIHEH-CYNONHLPSA-N 0 0 188.223 0.503 10 0 ACAERN CC(C)C/C=C\[C@H](O)CO 307791717 572536931 /nfs/dbraw/zinc/53/69/31/572536931.db2.gz RKUIBPGHSDCYOW-NHLYECAPSA-N 0 0 144.214 0.942 10 0 ACAERN C[C@@H](OC1CC1)[C@@H]([NH2+]C1CC1)C(=O)[O-] 713277989 572536503 /nfs/dbraw/zinc/53/65/03/572536503.db2.gz ZZVHZNPNEJKQQZ-HZGVNTEJSA-N 0 0 199.250 0.759 10 0 ACAERN CCc1cccc(C([NH3+])(CO)CO)c1 238295988 572536519 /nfs/dbraw/zinc/53/65/19/572536519.db2.gz OHOASLCWSXPJCA-UHFFFAOYSA-N 0 0 195.262 0.388 10 0 ACAERN CCOC(=O)/C=C/SCCO 238294348 572536541 /nfs/dbraw/zinc/53/65/41/572536541.db2.gz SKNXLGIRZHPIFQ-HWKANZROSA-N 0 0 176.237 0.789 10 0 ACAERN Nc1noc(CCc2ccncc2)n1 74274663 572536559 /nfs/dbraw/zinc/53/65/59/572536559.db2.gz CHEPYYWZNIULFU-UHFFFAOYSA-N 0 0 190.206 0.832 10 0 ACAERN Cc1cn2ccnc2nc1C(=O)CN 74274624 572536769 /nfs/dbraw/zinc/53/67/69/572536769.db2.gz MOCYRARFGUSWQW-UHFFFAOYSA-N 0 0 190.206 0.179 10 0 ACAERN CCOc1ccc([C@@H](CO)[NH2+]C)nc1 238293806 572536593 /nfs/dbraw/zinc/53/65/93/572536593.db2.gz BFFLOYIIIZBGAR-SNVBAGLBSA-N 0 0 196.250 0.733 10 0 ACAERN CCOC(=O)[C@@H](O)c1cncc(F)c1 84379474 572536775 /nfs/dbraw/zinc/53/67/75/572536775.db2.gz XTGKLURXOIAANI-QMMMGPOBSA-N 0 0 199.181 0.817 10 0 ACAERN COC[C@@H](C(C)C)[C@H](O)C(=O)OC 87501670 572536647 /nfs/dbraw/zinc/53/66/47/572536647.db2.gz GIKRNWVUMLHHOW-YUMQZZPRSA-N 0 0 190.239 0.439 10 0 ACAERN CCCN(CC(=O)NC1CC1)C(C)=O 242840491 572536648 /nfs/dbraw/zinc/53/66/48/572536648.db2.gz FVSBRYGRGJDLHH-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN CCOC(=O)[C@H](O)c1cnn(CC)c1 84379500 572536660 /nfs/dbraw/zinc/53/66/60/572536660.db2.gz BJYGMPWSIQYBGQ-MRVPVSSYSA-N 0 0 198.222 0.500 10 0 ACAERN Cc1cc(-c2cc(C[NH3+])cnn2)on1 74274944 572537181 /nfs/dbraw/zinc/53/71/81/572537181.db2.gz HTGVGABEDXOYIS-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN Nc1ccc(F)cc1N1CCNC1=O 63209402 572536685 /nfs/dbraw/zinc/53/66/85/572536685.db2.gz FCKBXYNFLSEQFQ-UHFFFAOYSA-N 0 0 195.197 0.938 10 0 ACAERN Cn1cc(-c2cc[nH]c(=O)c2N)cn1 74274694 572536696 /nfs/dbraw/zinc/53/66/96/572536696.db2.gz QXYBUIABRGHIDH-UHFFFAOYSA-N 0 0 190.206 0.358 10 0 ACAERN Cc1ncc(-n2ncc(N)n2)c(C)n1 74274583 572536699 /nfs/dbraw/zinc/53/66/99/572536699.db2.gz XXFGFZMKUIPYKZ-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN C[NH2+][C@@](C)(COC1CC1)C(=O)[O-] 713280429 572536752 /nfs/dbraw/zinc/53/67/52/572536752.db2.gz MBGFMXKUQWRXHN-QMMMGPOBSA-N 0 0 173.212 0.228 10 0 ACAERN CCOC(=O)/C=C/C(C)(CO)CO 238293523 572536807 /nfs/dbraw/zinc/53/68/07/572536807.db2.gz ORNWGLVZQQDFID-SNAWJCMRSA-N 0 0 188.223 0.097 10 0 ACAERN COC[C@@H](C1CC1)[C@H](O)C(=O)OC 87501660 572536834 /nfs/dbraw/zinc/53/68/34/572536834.db2.gz RXEWIQPRLKYEPB-YUMQZZPRSA-N 0 0 188.223 0.193 10 0 ACAERN CO[C@H](C)[C@H]1C[NH2+]C[C@@]1(F)C(=O)[O-] 689463466 572536839 /nfs/dbraw/zinc/53/68/39/572536839.db2.gz IRFCCRSFKATDFT-JKMUOGBPSA-N 0 0 191.202 0.034 10 0 ACAERN Nc1noc(CCc2cccnc2)n1 74274664 572536840 /nfs/dbraw/zinc/53/68/40/572536840.db2.gz LUKVQILGSDDHGN-UHFFFAOYSA-N 0 0 190.206 0.832 10 0 ACAERN CCOC(=O)/C=C/C[C@H](O)C(C)=O 238294142 572537068 /nfs/dbraw/zinc/53/70/68/572537068.db2.gz PLPAMWYXSQQSGP-JQTRYQTASA-N 0 0 186.207 0.446 10 0 ACAERN Cc1c(-c2n[nH]cc2C=O)cnn1C 74274906 572536870 /nfs/dbraw/zinc/53/68/70/572536870.db2.gz FEMUBIFMISKURQ-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN COC[C@H](C1CC1)[C@@H](O)C(=O)OC 87501666 572536878 /nfs/dbraw/zinc/53/68/78/572536878.db2.gz RXEWIQPRLKYEPB-HTQZYQBOSA-N 0 0 188.223 0.193 10 0 ACAERN CCOC(=O)[C@@H](C)C[C@H](C)O 238295996 572536891 /nfs/dbraw/zinc/53/68/91/572536891.db2.gz PLEQDFVPZNCWGT-BQBZGAKWSA-N 0 0 160.213 0.957 10 0 ACAERN Cc1cc(-c2n[nH]cc2C=O)nn1C 74274903 572536892 /nfs/dbraw/zinc/53/68/92/572536892.db2.gz BCAIBOOLFFIUNF-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN CCOC(=O)[C@H](O)c1ccc(C)nc1 84379577 572536965 /nfs/dbraw/zinc/53/69/65/572536965.db2.gz ZBECKHCSSDELGP-SECBINFHSA-N 0 0 195.218 0.987 10 0 ACAERN CCOc1ccc([C@H](CO)[NH2+]C)cn1 238296356 572536982 /nfs/dbraw/zinc/53/69/82/572536982.db2.gz NVVAFGPOBZFRKK-VIFPVBQESA-N 0 0 196.250 0.733 10 0 ACAERN CCOc1ccc([C@@H](CO)[NH2+]C)cn1 238293789 572536992 /nfs/dbraw/zinc/53/69/92/572536992.db2.gz NVVAFGPOBZFRKK-SECBINFHSA-N 0 0 196.250 0.733 10 0 ACAERN CCOC(=O)[C@H](O)c1cccnc1N 84379595 572536996 /nfs/dbraw/zinc/53/69/96/572536996.db2.gz KMFLTOVHNJQNPX-SSDOTTSWSA-N 0 0 196.206 0.260 10 0 ACAERN Cc1noc(N[C@H](C)[C@@H](C)CO)n1 235138283 572537028 /nfs/dbraw/zinc/53/70/28/572537028.db2.gz JZBRWNHLOOMXRX-NTSWFWBYSA-N 0 0 185.227 0.807 10 0 ACAERN Cc1ncccc1-c1noc(CN)n1 74274788 572537141 /nfs/dbraw/zinc/53/71/41/572537141.db2.gz GHKOVWSCSYDCMS-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN CC[C@](C[NH3+])(C(N)=O)c1ccccc1 238294416 572537179 /nfs/dbraw/zinc/53/71/79/572537179.db2.gz VNEDGQNLLPJGLL-LLVKDONJSA-N 0 0 192.262 0.778 10 0 ACAERN CCOC(=O)C[C@@H](C)NC(N)=S 238296448 572537351 /nfs/dbraw/zinc/53/73/51/572537351.db2.gz PIGQRNSLFDWFDX-RXMQYKEDSA-N 0 0 190.268 0.161 10 0 ACAERN Cc1ncc2[nH]c(C(=O)CN)cc2n1 74274620 572537407 /nfs/dbraw/zinc/53/74/07/572537407.db2.gz PPFCYXLVJCOORP-UHFFFAOYSA-N 0 0 190.206 0.408 10 0 ACAERN Cc1nc(-c2ccc(C=O)[nH]2)n(C)n1 74274703 572537420 /nfs/dbraw/zinc/53/74/20/572537420.db2.gz MITPLTQGZACPTD-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN COC[C@@](C[NH3+])(CC(=O)[O-])C1CC1 87501361 572537453 /nfs/dbraw/zinc/53/74/53/572537453.db2.gz HFUFRFYVTQEANY-VIFPVBQESA-N 0 0 187.239 0.463 10 0 ACAERN C[NH2+][C@@H](CCOC1CC1)C(=O)[O-] 713279884 572537550 /nfs/dbraw/zinc/53/75/50/572537550.db2.gz JGJILPMHZHVPNE-ZETCQYMHSA-N 0 0 173.212 0.228 10 0 ACAERN CN(C)C[C@@H]([NH3+])[C@@H](O)c1ccco1 74283504 572537587 /nfs/dbraw/zinc/53/75/87/572537587.db2.gz NVROCEDLFLTFHH-VXNVDRBHSA-N 0 0 184.239 0.202 10 0 ACAERN Cc1cc(-n2ccnc2C=O)nn1C 74274761 572537665 /nfs/dbraw/zinc/53/76/65/572537665.db2.gz QEJNZFLKZWFCLD-UHFFFAOYSA-N 0 0 190.206 0.727 10 0 ACAERN Cc1c[nH]nc1-c1nn(C)cc1C=O 74274669 572537672 /nfs/dbraw/zinc/53/76/72/572537672.db2.gz VUFNOQAUSASMJX-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Cc1c(-c2cc(C=O)n[nH]2)cnn1C 74274881 572537677 /nfs/dbraw/zinc/53/76/77/572537677.db2.gz ZISJXYFRMZLXHK-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Cc1cc(Cc2n[nH]cc2C=O)n[nH]1 74274667 572537684 /nfs/dbraw/zinc/53/76/84/572537684.db2.gz GKTCXZSKBFBNJJ-UHFFFAOYSA-N 0 0 190.206 0.845 10 0 ACAERN Cc1[nH]c(-c2cncn2C)nc1C=O 74274842 572537708 /nfs/dbraw/zinc/53/77/08/572537708.db2.gz AOONGNFKQMIYNY-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN CC[C@H]1C(=O)OC[C@@H]1CC(=O)C=O 238295511 572537718 /nfs/dbraw/zinc/53/77/18/572537718.db2.gz MNGPQATWSFDMHP-POYBYMJQSA-N 0 0 184.191 0.344 10 0 ACAERN CCc1cnc(C=O)n1-c1cn[nH]c1 74274755 572537778 /nfs/dbraw/zinc/53/77/78/572537778.db2.gz BYACYZLPSAVOGL-UHFFFAOYSA-N 0 0 190.206 0.970 10 0 ACAERN O=C1CSC([C@@H]2CCC[NH2+]C2)=N1 84344881 572537792 /nfs/dbraw/zinc/53/77/92/572537792.db2.gz ASBCQWMAAMEKCR-ZCFIWIBFSA-N 0 0 184.264 0.658 10 0 ACAERN CCc1cnc(C=O)n1-c1cc[nH]n1 74274756 572537804 /nfs/dbraw/zinc/53/78/04/572537804.db2.gz LUMNJWMBAQSYGU-UHFFFAOYSA-N 0 0 190.206 0.970 10 0 ACAERN Cc1cn(C)nc1-c1cc(C=O)n[nH]1 74274873 572537808 /nfs/dbraw/zinc/53/78/08/572537808.db2.gz PPQOVWUVSHWIGR-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Cc1nn(C)cc1-c1cc(C=O)n[nH]1 74274870 572537835 /nfs/dbraw/zinc/53/78/35/572537835.db2.gz VLUJBASVEXNFQE-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Cc1[nH]c(-c2ccnn2C)nc1C=O 74274835 572537854 /nfs/dbraw/zinc/53/78/54/572537854.db2.gz XOYOFYOPQKPFJI-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN COC[C@](C[NH3+])(CC(=O)[O-])C1CC1 87501358 572537910 /nfs/dbraw/zinc/53/79/10/572537910.db2.gz HFUFRFYVTQEANY-SECBINFHSA-N 0 0 187.239 0.463 10 0 ACAERN Cc1cc(-c2cc(C=O)n[nH]2)nn1C 74274876 572537922 /nfs/dbraw/zinc/53/79/22/572537922.db2.gz KFOUHOLEMJIJTC-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN CC[C@](CO)([C@@H](C)O)[C@@H](C)OC 238295316 572537944 /nfs/dbraw/zinc/53/79/44/572537944.db2.gz YMBSAYPCNDCZES-HLTSFMKQSA-N 0 0 176.256 0.791 10 0 ACAERN COC[C@H](C1CC1)[C@H](O)C(=O)OC 87501662 572537947 /nfs/dbraw/zinc/53/79/47/572537947.db2.gz RXEWIQPRLKYEPB-SFYZADRCSA-N 0 0 188.223 0.193 10 0 ACAERN CC[C@@](C)(O)C(=O)CC[C@H](C)O 238297851 572537953 /nfs/dbraw/zinc/53/79/53/572537953.db2.gz FMRGFXCPXFYARV-IONNQARKSA-N 0 0 174.240 0.878 10 0 ACAERN Cc1cc(-n2ccc(C=O)n2)nn1C 74274909 572538012 /nfs/dbraw/zinc/53/80/12/572538012.db2.gz AJIDREPHZCQLIZ-UHFFFAOYSA-N 0 0 190.206 0.727 10 0 ACAERN CCOCc1cnc(COC)nc1N 238296629 572537961 /nfs/dbraw/zinc/53/79/61/572537961.db2.gz CMODNQFGJZXCNI-UHFFFAOYSA-N 0 0 197.238 0.742 10 0 ACAERN Cn1c(C(=O)CN)cc2ncncc21 74274626 572537999 /nfs/dbraw/zinc/53/79/99/572537999.db2.gz KWLCJOVRASEQSC-UHFFFAOYSA-N 0 0 190.206 0.110 10 0 ACAERN CC[C@](CO)(COC)[C@@H](C)O 238295126 572538001 /nfs/dbraw/zinc/53/80/01/572538001.db2.gz DTDIGCSZRKPUBF-SFYZADRCSA-N 0 0 162.229 0.402 10 0 ACAERN Cc1cc(-n2ccnc2C=O)n(C)n1 74274749 572538017 /nfs/dbraw/zinc/53/80/17/572538017.db2.gz PQWJRVWYGXVDFC-UHFFFAOYSA-N 0 0 190.206 0.727 10 0 ACAERN CC[C@](CO)(COC)[C@H](C)O 238295139 572538089 /nfs/dbraw/zinc/53/80/89/572538089.db2.gz DTDIGCSZRKPUBF-YUMQZZPRSA-N 0 0 162.229 0.402 10 0 ACAERN CCON(C)C(=O)CC(C)=O 238297930 572538092 /nfs/dbraw/zinc/53/80/92/572538092.db2.gz QCJBPAZCGBRXIF-UHFFFAOYSA-N 0 0 159.185 0.375 10 0 ACAERN C[C@]([NH3+])(CCOC1CC1)C(=O)[O-] 713279817 572538093 /nfs/dbraw/zinc/53/80/93/572538093.db2.gz IAZSAXJFSZNXQC-QMMMGPOBSA-N 0 0 173.212 0.358 10 0 ACAERN CC[C@@](C)(O)C(=O)CC[C@@H](C)O 238297840 572538101 /nfs/dbraw/zinc/53/81/01/572538101.db2.gz FMRGFXCPXFYARV-VXNVDRBHSA-N 0 0 174.240 0.878 10 0 ACAERN CC[C@@](C)(O)C(=O)CCCO 238297806 572538108 /nfs/dbraw/zinc/53/81/08/572538108.db2.gz KYHCNSYEHZLZHN-MRVPVSSYSA-N 0 0 160.213 0.489 10 0 ACAERN CC[C@H](CCC(C)=O)C(N)=O 238297854 572538172 /nfs/dbraw/zinc/53/81/72/572538172.db2.gz RXAWKQDGDOHOOE-SSDOTTSWSA-N 0 0 157.213 0.867 10 0 ACAERN CC[C@](CO)([C@H](C)O)[C@@H](C)OC 238295329 572538182 /nfs/dbraw/zinc/53/81/82/572538182.db2.gz YMBSAYPCNDCZES-YIZRAAEISA-N 0 0 176.256 0.791 10 0 ACAERN Nc1cnc(COC2CC2)cn1 713279754 572538195 /nfs/dbraw/zinc/53/81/95/572538195.db2.gz IFCODABBCNCHLH-UHFFFAOYSA-N 0 0 165.196 0.738 10 0 ACAERN C=C/C=C\C[C@@H](O)CO 307793908 572538199 /nfs/dbraw/zinc/53/81/99/572538199.db2.gz CJWIJZDXIDCATP-KFOINNEUSA-N 0 0 128.171 0.472 10 0 ACAERN Nc1ncc(-c2ccc(C=O)[nH]2)cn1 74278179 572538886 /nfs/dbraw/zinc/53/88/86/572538886.db2.gz GAAUBBFIPWZUQH-UHFFFAOYSA-N 0 0 188.190 0.866 10 0 ACAERN CCOC(=O)C[C@@H](C)[C@@H]1CCC(=O)N1 238296785 572538256 /nfs/dbraw/zinc/53/82/56/572538256.db2.gz GUXQZXUAODAZMI-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CCn1cc(CCCCO)nn1 238295865 572538259 /nfs/dbraw/zinc/53/82/59/572538259.db2.gz DDFDDOHZILPYDC-UHFFFAOYSA-N 0 0 169.228 0.613 10 0 ACAERN CC[C@@](C)(O)C(=O)CCOC 238297830 572538333 /nfs/dbraw/zinc/53/83/33/572538333.db2.gz ADPKDSCCFOBSTM-MRVPVSSYSA-N 0 0 160.213 0.753 10 0 ACAERN C[C@H]1C[C@@]([NH3+])(CC(=O)[O-])C[C@@H](C)O1 250903822 572538342 /nfs/dbraw/zinc/53/83/42/572538342.db2.gz PCVCHRPYVDNGIT-SRSLHRDFSA-N 0 0 187.239 0.746 10 0 ACAERN CC[C@@](C)(O)C(=O)CC[NH+](C)C 238297818 572538404 /nfs/dbraw/zinc/53/84/04/572538404.db2.gz RJZLKNFFDNAQAL-SECBINFHSA-N 0 0 173.256 0.668 10 0 ACAERN C[Si](C)(C)n1ccc(N)nc1=O 196824736 572538423 /nfs/dbraw/zinc/53/84/23/572538423.db2.gz HVLGNPQSRZSZPD-UHFFFAOYSA-N 0 0 183.287 0.509 10 0 ACAERN NC(=O)c1cc(OC2CC2)ncc1N 713279402 572538433 /nfs/dbraw/zinc/53/84/33/572538433.db2.gz CIQRDNWTDBALQZ-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN CCn1cnc2c1CCO[C@@H]2C[NH3+] 196821690 572538442 /nfs/dbraw/zinc/53/84/42/572538442.db2.gz GRQFLWZNIRYXEX-MRVPVSSYSA-N 0 0 181.239 0.476 10 0 ACAERN CC(/C=C\CO)=C\CO 307793904 572538466 /nfs/dbraw/zinc/53/84/66/572538466.db2.gz CJLDJYQTEIVZIK-UDJLOATDSA-N 0 0 128.171 0.474 10 0 ACAERN COc1cc(C(=O)N(C)OC)on1 90707048 572538467 /nfs/dbraw/zinc/53/84/67/572538467.db2.gz FARWIYJEYSAHQQ-UHFFFAOYSA-N 0 0 186.167 0.317 10 0 ACAERN CCO[C@H]1CC[C@@](CO)(OCC)O1 238295242 572538484 /nfs/dbraw/zinc/53/84/84/572538484.db2.gz IYMNTTQAEKAMOE-RKDXNWHRSA-N 0 0 190.239 0.885 10 0 ACAERN CCOC(=O)CS[C@@H]1CC(=O)N1 238295074 572539175 /nfs/dbraw/zinc/53/91/75/572539175.db2.gz JIBPYOXGENUBIA-ZCFIWIBFSA-N 0 0 189.236 0.129 10 0 ACAERN C[C@H]1C[C@@](C[NH3+])(C(=O)[O-])C[C@@H](C)O1 250906431 572538497 /nfs/dbraw/zinc/53/84/97/572538497.db2.gz REDYSEWSKBAKNK-QMSLJYSESA-N 0 0 187.239 0.604 10 0 ACAERN C/C=C\[C@H](CC)[C@H](O)CO 307795331 572538525 /nfs/dbraw/zinc/53/85/25/572538525.db2.gz UBSFWNCSPGUXPT-CDGHSHMBSA-N 0 0 144.214 0.942 10 0 ACAERN Cc1nc(-n2cccn2)ncc1C=O 74278230 572538567 /nfs/dbraw/zinc/53/85/67/572538567.db2.gz ZBQKUMXTSPBXBV-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN CN(C)NC/C=C\Cl 307795586 572538596 /nfs/dbraw/zinc/53/85/96/572538596.db2.gz XDDZKUVPYQTFDX-ARJAWSKDSA-N 0 0 134.610 0.805 10 0 ACAERN CC(/C=C/CO)=C\CO 307793902 572538648 /nfs/dbraw/zinc/53/86/48/572538648.db2.gz CJLDJYQTEIVZIK-AOGGBPEJSA-N 0 0 128.171 0.474 10 0 ACAERN CCOC(=O)CS[C@H]1CC(=O)N1 238295473 572538666 /nfs/dbraw/zinc/53/86/66/572538666.db2.gz JIBPYOXGENUBIA-LURJTMIESA-N 0 0 189.236 0.129 10 0 ACAERN CC(CO)(CO)c1ccccn1 196822218 572538709 /nfs/dbraw/zinc/53/87/09/572538709.db2.gz OADZMIPOVZPKND-UHFFFAOYSA-N 0 0 167.208 0.324 10 0 ACAERN C[C@@]([NH3+])(CCOC1CC1)C(=O)[O-] 713279816 572538756 /nfs/dbraw/zinc/53/87/56/572538756.db2.gz IAZSAXJFSZNXQC-MRVPVSSYSA-N 0 0 173.212 0.358 10 0 ACAERN CO[C@H](C)C(=O)Nc1nc(C)co1 234764174 572538791 /nfs/dbraw/zinc/53/87/91/572538791.db2.gz LHCYXQXALXOTPA-ZCFIWIBFSA-N 0 0 184.195 0.956 10 0 ACAERN C/C=C\[C@@H](CO)CCO 307793889 572538869 /nfs/dbraw/zinc/53/88/69/572538869.db2.gz CHZXOIINZZQEPV-SKRYNEFJSA-N 0 0 130.187 0.553 10 0 ACAERN Cc1ccc(-c2n[nH]cc2C=O)nn1 74278131 572538980 /nfs/dbraw/zinc/53/89/80/572538980.db2.gz SBRRTCAIITVBFV-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CCOC(=O)C(CC)(CC)C(N)=O 238295858 572539018 /nfs/dbraw/zinc/53/90/18/572539018.db2.gz HUEBWSIXCQJAGA-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN CCOC(=O)C[C@@H](C)[C@H]1CCC(=O)N1 238296915 572539124 /nfs/dbraw/zinc/53/91/24/572539124.db2.gz GUXQZXUAODAZMI-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN CCn1cnc2c1CCO[C@H]2C[NH3+] 196821708 572539130 /nfs/dbraw/zinc/53/91/30/572539130.db2.gz GRQFLWZNIRYXEX-QMMMGPOBSA-N 0 0 181.239 0.476 10 0 ACAERN [NH3+][C@@H]1C(=O)Nc2[nH]c3cnccc3c21 74278157 572539183 /nfs/dbraw/zinc/53/91/83/572539183.db2.gz LEIDVVUWJQGHQI-ZETCQYMHSA-N 0 0 188.190 0.515 10 0 ACAERN CCO[C@H]1CC[C@](CO)(OCC)O1 238295665 572539231 /nfs/dbraw/zinc/53/92/31/572539231.db2.gz IYMNTTQAEKAMOE-BDAKNGLRSA-N 0 0 190.239 0.885 10 0 ACAERN CN(C)C(=O)C(=O)c1ccoc1C=O 238296977 572539242 /nfs/dbraw/zinc/53/92/42/572539242.db2.gz FCCBCGVYTUTRNE-UHFFFAOYSA-N 0 0 195.174 0.363 10 0 ACAERN Nc1nccc(-c2c[nH]c(C=O)c2)n1 74278177 572539266 /nfs/dbraw/zinc/53/92/66/572539266.db2.gz QDDWIBGLYHBPHM-UHFFFAOYSA-N 0 0 188.190 0.866 10 0 ACAERN CCOc1ccc([C@@](C)([NH3+])CO)nc1 238295760 572539285 /nfs/dbraw/zinc/53/92/85/572539285.db2.gz QOVYCXBGPAXGRQ-JTQLQIEISA-N 0 0 196.250 0.647 10 0 ACAERN C/C=C\[C@H](CC)[C@@H](O)CO 307795330 572539380 /nfs/dbraw/zinc/53/93/80/572539380.db2.gz UBSFWNCSPGUXPT-AEDVTNKESA-N 0 0 144.214 0.942 10 0 ACAERN C[NH2+][C@@H](c1cn(C)cn1)[C@H]1CCOC1 234465766 572539383 /nfs/dbraw/zinc/53/93/83/572539383.db2.gz AVSVKTLPBKOASI-WCBMZHEXSA-N 0 0 195.266 0.717 10 0 ACAERN Cc1ncc(-c2n[nH]cc2C=O)cn1 74278128 572539446 /nfs/dbraw/zinc/53/94/46/572539446.db2.gz UEDAGQQYEMFBKY-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CCNc1snnc1C(N)=O 196823083 572539460 /nfs/dbraw/zinc/53/94/60/572539460.db2.gz VEUYOIRIFIDNFH-UHFFFAOYSA-N 0 0 172.213 0.069 10 0 ACAERN C=C/C=C\C[C@H](O)CO 307793907 572539528 /nfs/dbraw/zinc/53/95/28/572539528.db2.gz CJWIJZDXIDCATP-AVALRIAPSA-N 0 0 128.171 0.472 10 0 ACAERN CC[C@@](C)(O)C(=O)COC(C)=O 238297871 572539549 /nfs/dbraw/zinc/53/95/49/572539549.db2.gz LACFEPVTXZYLON-MRVPVSSYSA-N 0 0 174.196 0.280 10 0 ACAERN Cn1cccc1-c1cnc(C[NH3+])cn1 74277643 572539589 /nfs/dbraw/zinc/53/95/89/572539589.db2.gz OWOSJODUHUYKKM-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN CCOCc1nc(N)ncc1OCC 238296817 572539593 /nfs/dbraw/zinc/53/95/93/572539593.db2.gz SYUKWYYILFRWOJ-UHFFFAOYSA-N 0 0 197.238 0.994 10 0 ACAERN CCOc1ccc([C@](C)([NH3+])CO)nc1 238297973 572539663 /nfs/dbraw/zinc/53/96/63/572539663.db2.gz QOVYCXBGPAXGRQ-SNVBAGLBSA-N 0 0 196.250 0.647 10 0 ACAERN [NH3+]Cc1nccc2oc3nccn3c12 74278192 572539726 /nfs/dbraw/zinc/53/97/26/572539726.db2.gz JOFGJRBAVPOPTO-UHFFFAOYSA-N 0 0 188.190 0.934 10 0 ACAERN C/C=C\[C@H](CO)CCO 307793890 572539814 /nfs/dbraw/zinc/53/98/14/572539814.db2.gz CHZXOIINZZQEPV-XDVGHUOJSA-N 0 0 130.187 0.553 10 0 ACAERN Cc1ccccc1C=O 307792378 572539841 /nfs/dbraw/zinc/53/98/41/572539841.db2.gz BYNGJGXQVKPDSR-UHFFFAOYSA-N 0 0 120.151 0.393 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@](C)(O)[C@@H]1O 196826427 572539856 /nfs/dbraw/zinc/53/98/56/572539856.db2.gz SLVKPGVFKBTEGU-CWKFCGSDSA-N 0 0 160.213 0.296 10 0 ACAERN C[NH2+][C@H](CCOC1CC1)C(=O)[O-] 713279880 572539857 /nfs/dbraw/zinc/53/98/57/572539857.db2.gz JGJILPMHZHVPNE-SSDOTTSWSA-N 0 0 173.212 0.228 10 0 ACAERN CC(/C=C\CO)=C/CO 307793903 572539858 /nfs/dbraw/zinc/53/98/58/572539858.db2.gz CJLDJYQTEIVZIK-JXPISWCDSA-N 0 0 128.171 0.474 10 0 ACAERN C[NH2+][C@H](C)c1ccc(OC)nn1 234465987 572539961 /nfs/dbraw/zinc/53/99/61/572539961.db2.gz GTIFIOHEYBGRFQ-ZCFIWIBFSA-N 0 0 167.212 0.766 10 0 ACAERN N[C@@H]1C(=O)Nc2nc3ccc[nH]c-3c21 74278165 572540054 /nfs/dbraw/zinc/54/00/54/572540054.db2.gz UXEKARNNZKQNFX-LURJTMIESA-N 0 0 188.190 0.515 10 0 ACAERN Cc1cc(-c2n[nH]cc2C=O)ncn1 74278121 572540108 /nfs/dbraw/zinc/54/01/08/572540108.db2.gz PGHZFNSYSGVACL-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN Cc1cnc(C=O)n1-c1ccncn1 74278189 572540158 /nfs/dbraw/zinc/54/01/58/572540158.db2.gz RRUROSLLANQVOW-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN CC(=O)N(C)[C@@H](CO)[Si](C)(C)C 238298070 572540179 /nfs/dbraw/zinc/54/01/79/572540179.db2.gz JCDBWAYPXQFXDD-MRVPVSSYSA-N 0 0 189.331 0.703 10 0 ACAERN Cc1nc(C=O)cc(-c2c[nH]cn2)n1 74278099 572540220 /nfs/dbraw/zinc/54/02/20/572540220.db2.gz FJUUUQAYEPOZKH-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CC[C@H](C)[C@@H](OC(C)=O)C(N)=O 238299547 572540225 /nfs/dbraw/zinc/54/02/25/572540225.db2.gz CEMOLGXRTKVYIW-CAHLUQPWSA-N 0 0 173.212 0.450 10 0 ACAERN Nc1ncc(-c2cccc(O)c2)nn1 74278236 572540273 /nfs/dbraw/zinc/54/02/73/572540273.db2.gz CYTUPBOXTIQYGM-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN CCOC(=O)c1n[nH]cc1C[C@H](C)O 238297260 572540279 /nfs/dbraw/zinc/54/02/79/572540279.db2.gz URGFRIJZZJOGAP-LURJTMIESA-N 0 0 198.222 0.510 10 0 ACAERN CCO[C@@H]1C=C(CO)[C@H](OCC)O1 238299891 572540293 /nfs/dbraw/zinc/54/02/93/572540293.db2.gz PUVVYMHFRJUHEC-DTWKUNHWSA-N 0 0 188.223 0.661 10 0 ACAERN CC[C@](O)(C[C@H](O)C(C)C)C(N)=O 238299753 572540301 /nfs/dbraw/zinc/54/03/01/572540301.db2.gz TWLQYTPCTWQPFS-CBAPKCEASA-N 0 0 189.255 0.020 10 0 ACAERN CC1(OCCNC(N)=O)CCC1 308056399 572540308 /nfs/dbraw/zinc/54/03/08/572540308.db2.gz URFWPKUCZWGCOB-UHFFFAOYSA-N 0 0 172.228 0.614 10 0 ACAERN Cn1cccc1-c1cc(C[NH3+])cnn1 74277652 572540314 /nfs/dbraw/zinc/54/03/14/572540314.db2.gz MPHJCCKWDYAUFV-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN Nc1ncc(N)c(-c2ccncn2)n1 74278079 572540354 /nfs/dbraw/zinc/54/03/54/572540354.db2.gz RUJNYANGIOTPQA-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN Cc1c(CO)c(CO)c2n1CCS2 196835276 572540375 /nfs/dbraw/zinc/54/03/75/572540375.db2.gz VHHRMVGTUPDHJH-UHFFFAOYSA-N 0 0 199.275 0.887 10 0 ACAERN CC(=O)CC[C@H]1CCOC1=O 196837995 572540382 /nfs/dbraw/zinc/54/03/82/572540382.db2.gz SVIQZCZTERSTIX-ZETCQYMHSA-N 0 0 156.181 0.919 10 0 ACAERN Cc1n[nH]cc1-c1cnc(C=O)cn1 74278104 572540411 /nfs/dbraw/zinc/54/04/11/572540411.db2.gz HZFWCGVXDXZDAM-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN Cc1nsc(C)c1CC(N)=O 196839962 572540426 /nfs/dbraw/zinc/54/04/26/572540426.db2.gz NJGQQOVFYKWXKI-UHFFFAOYSA-N 0 0 170.237 0.788 10 0 ACAERN CCOC(=O)[C@@H](C)OC(=O)NC 238299550 572540452 /nfs/dbraw/zinc/54/04/52/572540452.db2.gz DGXZNZLCIOLKBW-RXMQYKEDSA-N 0 0 175.184 0.294 10 0 ACAERN CC(C)[C@H](O)[C@H](C)C(N)=O 196835982 572540493 /nfs/dbraw/zinc/54/04/93/572540493.db2.gz INLHIWDROMGPPJ-WDSKDSINSA-N 0 0 145.202 0.125 10 0 ACAERN Nc1nncc(-c2cccc(O)c2)n1 74278208 572540515 /nfs/dbraw/zinc/54/05/15/572540515.db2.gz NPVSKJXHTQFKLR-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN CC[C@H](O)[NH2+][C@@H](C(=O)[O-])[C@@H](C)CC 238298794 572540517 /nfs/dbraw/zinc/54/05/17/572540517.db2.gz RCUWWNJUGNXFMC-BIIVOSGPSA-N 0 0 189.255 0.804 10 0 ACAERN O=Cc1n[nH]c2c1CCc1n[nH]cc1-2 74278090 572540568 /nfs/dbraw/zinc/54/05/68/572540568.db2.gz DKRPHRORSQOFDN-UHFFFAOYSA-N 0 0 188.190 0.711 10 0 ACAERN C[C@H](O)/C=C\C1OCCO1 307795811 572540571 /nfs/dbraw/zinc/54/05/71/572540571.db2.gz KQFXFABVVRIQKA-GFNSNHMOSA-N 0 0 144.170 0.296 10 0 ACAERN C/C=C/C(=O)N[C@H](CC)C(=O)N(C)C 238298260 572540595 /nfs/dbraw/zinc/54/05/95/572540595.db2.gz LYKFCZJYZNEBMG-WVXIBAHESA-N 0 0 198.266 0.546 10 0 ACAERN Cc1cnnc(-c2n[nH]cc2C=O)c1 74278125 572540597 /nfs/dbraw/zinc/54/05/97/572540597.db2.gz NEVKFGUQPGBISG-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN [NH3+]Cc1nccc2c1nc1occn12 74278197 572540748 /nfs/dbraw/zinc/54/07/48/572540748.db2.gz SCUYWBICDZFGBD-UHFFFAOYSA-N 0 0 188.190 0.934 10 0 ACAERN Cn1cc2c(c1)-c1ncn(N)c1CC2 74277400 572540649 /nfs/dbraw/zinc/54/06/49/572540649.db2.gz UUKXNTBPPOPYEG-UHFFFAOYSA-N 0 0 188.234 0.701 10 0 ACAERN [NH3+][C@@H]1C(=O)Nc2[nH]c3ncccc3c21 74278170 572540664 /nfs/dbraw/zinc/54/06/64/572540664.db2.gz BNDBWDWFIGABOM-LURJTMIESA-N 0 0 188.190 0.515 10 0 ACAERN Cn1ccc2c1CCc1c-2ncn1N 74277395 572540742 /nfs/dbraw/zinc/54/07/42/572540742.db2.gz FSSXNYQIMKBNIX-UHFFFAOYSA-N 0 0 188.234 0.701 10 0 ACAERN CCCNC(=O)N1CC(O)(C2CC2)C1 84376257 572540745 /nfs/dbraw/zinc/54/07/45/572540745.db2.gz VXLZXCQFVIPBPI-UHFFFAOYSA-N 0 0 198.266 0.563 10 0 ACAERN CCC1(O)CN(CCOC(C)C)C1 84359696 572540782 /nfs/dbraw/zinc/54/07/82/572540782.db2.gz IVPMDBUSSSDRDX-UHFFFAOYSA-N 0 0 187.283 0.868 10 0 ACAERN C[C@@](O)(CO)[C@@H]1Cc2ccccc2O1 196835018 572540858 /nfs/dbraw/zinc/54/08/58/572540858.db2.gz LAIJJSCKSWZAGM-WDEREUQCSA-N 0 0 194.230 0.733 10 0 ACAERN CCCC1(O)CN(CCOC)C1 84363389 572540861 /nfs/dbraw/zinc/54/08/61/572540861.db2.gz JYPCVVMOHWSODD-UHFFFAOYSA-N 0 0 173.256 0.480 10 0 ACAERN CCOC(=O)c1n[nH]cc1C[C@@H](C)O 238297245 572541615 /nfs/dbraw/zinc/54/16/15/572541615.db2.gz URGFRIJZZJOGAP-ZCFIWIBFSA-N 0 0 198.222 0.510 10 0 ACAERN Cc1c[nH]c(-c2cc(C=O)ncn2)n1 74278085 572540952 /nfs/dbraw/zinc/54/09/52/572540952.db2.gz MZLFYUQTLGQLQT-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CCCC1(O)C[NH+](CCC(=O)[O-])C1 84374646 572540981 /nfs/dbraw/zinc/54/09/81/572540981.db2.gz KFUWCJRYRVHALW-UHFFFAOYSA-N 0 0 187.239 0.308 10 0 ACAERN CC(=O)CC[C@@H]1CCOC1=O 196837983 572541007 /nfs/dbraw/zinc/54/10/07/572541007.db2.gz SVIQZCZTERSTIX-SSDOTTSWSA-N 0 0 156.181 0.919 10 0 ACAERN Nc1nccc(-c2ccc(C=O)[nH]2)n1 74278181 572541522 /nfs/dbraw/zinc/54/15/22/572541522.db2.gz SCLOVVOOQMSNAZ-UHFFFAOYSA-N 0 0 188.190 0.866 10 0 ACAERN C[Si](CO)(CO)c1ccccc1 196838882 572541065 /nfs/dbraw/zinc/54/10/65/572541065.db2.gz QKSFTJVNGDJMLN-UHFFFAOYSA-N 0 0 182.295 0.035 10 0 ACAERN C[C@@H](O)C(=O)O[C@H](C)C(F)(F)F 308058118 572541031 /nfs/dbraw/zinc/54/10/31/572541031.db2.gz VIAIIANORCWXMG-QWWZWVQMSA-N 0 0 186.129 0.861 10 0 ACAERN CC(C)OCCN1CC(O)(C2CC2)C1 84377063 572541044 /nfs/dbraw/zinc/54/10/44/572541044.db2.gz KXRQQKSIZOMEGQ-UHFFFAOYSA-N 0 0 199.294 0.868 10 0 ACAERN CCCC1(O)CN(CCCO)C1 84364164 572541064 /nfs/dbraw/zinc/54/10/64/572541064.db2.gz PTIQORYYMNOUSQ-UHFFFAOYSA-N 0 0 173.256 0.216 10 0 ACAERN C[C@H](O)C(=O)O[C@H](C)C(F)(F)F 308058117 572541104 /nfs/dbraw/zinc/54/11/04/572541104.db2.gz VIAIIANORCWXMG-IUYQGCFVSA-N 0 0 186.129 0.861 10 0 ACAERN CCON(OC)C(C)(C)CO 238298043 572541113 /nfs/dbraw/zinc/54/11/13/572541113.db2.gz XMXQFTSNRLJCIB-UHFFFAOYSA-N 0 0 163.217 0.572 10 0 ACAERN CCOCCN1CC(O)(CC)C1 84359443 572541150 /nfs/dbraw/zinc/54/11/50/572541150.db2.gz HEMZLZRKLMZWKG-UHFFFAOYSA-N 0 0 173.256 0.480 10 0 ACAERN C[C@H](O)C(=O)O[C@@H](C)C(F)(F)F 308058116 572541157 /nfs/dbraw/zinc/54/11/57/572541157.db2.gz VIAIIANORCWXMG-IMJSIDKUSA-N 0 0 186.129 0.861 10 0 ACAERN CCOC(=O)[C@H](C)N1CC(C)(O)C1 84356482 572541248 /nfs/dbraw/zinc/54/12/48/572541248.db2.gz POTQWIAPODCGKR-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@]1(CO)Oc2ccccc2C[C@H]1O 196834964 572541264 /nfs/dbraw/zinc/54/12/64/572541264.db2.gz OJJLQUHBNINSPC-MNOVXSKESA-N 0 0 194.230 0.733 10 0 ACAERN CCCC1(O)CN(C(=O)NC2CC2)C1 84362377 572541186 /nfs/dbraw/zinc/54/11/86/572541186.db2.gz PRAQVSYYIYIGFX-UHFFFAOYSA-N 0 0 198.266 0.705 10 0 ACAERN Cn1cc(C=O)c(-c2cncnc2)n1 74278136 572541199 /nfs/dbraw/zinc/54/11/99/572541199.db2.gz JWSNQGIMUPNRMF-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cc1cnc(C=O)n1-c1cncnc1 74278184 572541211 /nfs/dbraw/zinc/54/12/11/572541211.db2.gz ZFHFLHKZIYGEBH-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN C[C@H](OC(=O)[C@@H](C)O)C(F)(F)F 308058115 572541214 /nfs/dbraw/zinc/54/12/14/572541214.db2.gz VIAIIANORCWXMG-DMTCNVIQSA-N 0 0 186.129 0.861 10 0 ACAERN CN(C)C(=O)CCC(=O)C1CC1 238298168 572541274 /nfs/dbraw/zinc/54/12/74/572541274.db2.gz PAJUZOHGIODCRX-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN CC(=O)C[C@@H]1CCCO[C@@H]1O 196834704 572541283 /nfs/dbraw/zinc/54/12/83/572541283.db2.gz RLDZXELFMJMSCJ-YUMQZZPRSA-N 0 0 158.197 0.711 10 0 ACAERN O=C(c1ccccc1)N1OCC[C@@H]1O 196833807 572541286 /nfs/dbraw/zinc/54/12/86/572541286.db2.gz VYNPHHJXWKWPQX-VIFPVBQESA-N 0 0 193.202 0.783 10 0 ACAERN C=C/C=C(\CCO)C(=O)N(C)C 238297292 572541320 /nfs/dbraw/zinc/54/13/20/572541320.db2.gz NRGVYBNNUOTEHH-VMPITWQZSA-N 0 0 169.224 0.569 10 0 ACAERN CCCC1(O)CN(C(=O)OC)C1 84362412 572541340 /nfs/dbraw/zinc/54/13/40/572541340.db2.gz VBNAKAVSJMOIEL-UHFFFAOYSA-N 0 0 173.212 0.600 10 0 ACAERN C[C@@](O)(CO)[C@H]1Cc2ccccc2O1 196835041 572541872 /nfs/dbraw/zinc/54/18/72/572541872.db2.gz LAIJJSCKSWZAGM-GHMZBOCLSA-N 0 0 194.230 0.733 10 0 ACAERN C[C@](O)(CO)[C@@H]1Cc2ccccc2O1 196835029 572541415 /nfs/dbraw/zinc/54/14/15/572541415.db2.gz LAIJJSCKSWZAGM-QWRGUYRKSA-N 0 0 194.230 0.733 10 0 ACAERN CC(C)OC(=O)N1CC(O)(C2CC2)C1 84376244 572541427 /nfs/dbraw/zinc/54/14/27/572541427.db2.gz BSQPCBCPRXZBIB-UHFFFAOYSA-N 0 0 199.250 0.988 10 0 ACAERN CCOC(=O)[C@@H](C)N1CC(C)(O)C1 84356478 572541432 /nfs/dbraw/zinc/54/14/32/572541432.db2.gz POTQWIAPODCGKR-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN CCO[P@@](=O)([O-])[C@@](C)([NH3+])CCO 238310426 572548107 /nfs/dbraw/zinc/54/81/07/572548107.db2.gz PXNCUIVKJXYOPT-ZCFIWIBFSA-N 0 0 197.171 0.266 10 0 ACAERN CC(=O)C[C@H]1CCCO[C@H]1O 196834745 572541484 /nfs/dbraw/zinc/54/14/84/572541484.db2.gz RLDZXELFMJMSCJ-HTQZYQBOSA-N 0 0 158.197 0.711 10 0 ACAERN CCNC(=S)NC(=O)c1ccco1 196833750 572541491 /nfs/dbraw/zinc/54/14/91/572541491.db2.gz QSRUCMFXJHSRDH-UHFFFAOYSA-N 0 0 198.247 0.904 10 0 ACAERN CC[C@H](C)[C@@H](O)C(C)(CO)CO 238299001 572541510 /nfs/dbraw/zinc/54/15/10/572541510.db2.gz SYLCZDIKWPSCNG-JGVFFNPUSA-N 0 0 176.256 0.384 10 0 ACAERN Cn1nccc1-c1ncc(C=O)cn1 74278088 572541534 /nfs/dbraw/zinc/54/15/34/572541534.db2.gz BAVJMCWJCBQWSR-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cc1ncn(-c2cncnc2)c1C=O 74278092 572541551 /nfs/dbraw/zinc/54/15/51/572541551.db2.gz UJKHFZYYDJDSAP-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN COC(=O)C[C@H](C)N1CC(C)(O)C1 84355987 572541562 /nfs/dbraw/zinc/54/15/62/572541562.db2.gz WDKNBGLMVKXRJB-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN C=C/C=C/CC[C@H]([NH3+])c1nnn(C)n1 713722168 572541563 /nfs/dbraw/zinc/54/15/63/572541563.db2.gz AKJCSKKPOMHKLN-ZJELKQJVSA-N 0 0 193.254 0.732 10 0 ACAERN O=CC(=O)OC/C=C/[C@@H]1CCCO1 308057273 572541588 /nfs/dbraw/zinc/54/15/88/572541588.db2.gz PICXMQZKHAZZOM-KHVHVRLGSA-N 0 0 184.191 0.464 10 0 ACAERN CCO[C@@H]1C=CC[C@H](CNC(C)=O)O1 238299746 572541594 /nfs/dbraw/zinc/54/15/94/572541594.db2.gz WNSVEXPPKHJCHM-ZJUUUORDSA-N 0 0 199.250 0.830 10 0 ACAERN Cc1ncc(-n2ccnc2C=O)cn1 74278186 572541669 /nfs/dbraw/zinc/54/16/69/572541669.db2.gz XHLFAWWGGOOHAG-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN CCOC(NC(=O)CC)OCC 238309268 572549169 /nfs/dbraw/zinc/54/91/69/572549169.db2.gz PDGPITDKFNXJBI-UHFFFAOYSA-N 0 0 175.228 0.869 10 0 ACAERN CCOC(=O)[C@@H](C)SC(N)=S 238299931 572541684 /nfs/dbraw/zinc/54/16/84/572541684.db2.gz YAYXZWVIOSUHEO-SCSAIBSYSA-N 0 0 193.293 0.915 10 0 ACAERN CC[C@@](C)(OC)[C@H](N)C(=O)OC 238299845 572541723 /nfs/dbraw/zinc/54/17/23/572541723.db2.gz NNMXNVBPZJNZDT-HTRCEHHLSA-N 0 0 175.228 0.302 10 0 ACAERN CCOC(=O)c1n[nH]cc1CCO 238297223 572541748 /nfs/dbraw/zinc/54/17/48/572541748.db2.gz QMVAYBCTJXLMBE-UHFFFAOYSA-N 0 0 184.195 0.121 10 0 ACAERN CCOC(=O)[C@@H](C)[C@@H]1COC(=O)N1 238300277 572544165 /nfs/dbraw/zinc/54/41/65/572544165.db2.gz QLEWFNQYSNVLLF-WDSKDSINSA-N 0 0 187.195 0.294 10 0 ACAERN CCCC1(O)CN(Cc2ncno2)C1 84374684 572541756 /nfs/dbraw/zinc/54/17/56/572541756.db2.gz XSDYYQFLQZGQDH-UHFFFAOYSA-N 0 0 197.238 0.416 10 0 ACAERN O=Cc1[nH]nc2c1CCc1c[nH]nc1-2 74278102 572541757 /nfs/dbraw/zinc/54/17/57/572541757.db2.gz NKJLIYPAWGLSBV-UHFFFAOYSA-N 0 0 188.190 0.711 10 0 ACAERN CC(C)N(CCO)C(=O)c1c[nH]cn1 84377435 572541921 /nfs/dbraw/zinc/54/19/21/572541921.db2.gz YRMZGAPAKDDOBZ-UHFFFAOYSA-N 0 0 197.238 0.253 10 0 ACAERN CCC1(O)CN(CCC(=O)OC)C1 84359133 572541936 /nfs/dbraw/zinc/54/19/36/572541936.db2.gz KGGUCJLPHBZRSW-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN CCn1cc([C@H](CC(=O)[O-])[NH2+]C)nn1 714491466 572541955 /nfs/dbraw/zinc/54/19/55/572541955.db2.gz GSXJQVWYVSWGAC-LURJTMIESA-N 0 0 198.226 0.033 10 0 ACAERN CC[C@H](C)[C@@H](O)C(CC)(CO)CO 238299019 572541958 /nfs/dbraw/zinc/54/19/58/572541958.db2.gz CEHOMZJRMOYPRY-DTWKUNHWSA-N 0 0 190.283 0.774 10 0 ACAERN CC(C)[C@H](O)[C@@H](C)C(N)=O 196835962 572541981 /nfs/dbraw/zinc/54/19/81/572541981.db2.gz INLHIWDROMGPPJ-RITPCOANSA-N 0 0 145.202 0.125 10 0 ACAERN CCCC1(O)CN(C(=O)OCC)C1 84362387 572541990 /nfs/dbraw/zinc/54/19/90/572541990.db2.gz SBUYTEOHQWHVEP-UHFFFAOYSA-N 0 0 187.239 0.990 10 0 ACAERN CCCC1(O)CN(C(=O)COC)C1 84362161 572542022 /nfs/dbraw/zinc/54/20/22/572542022.db2.gz HFXOULYLKBWQFE-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN CCOC(=O)CN1CC(O)(CC)C1 84360303 572542041 /nfs/dbraw/zinc/54/20/41/572542041.db2.gz JHKDOAXXIQVJRG-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN CC[C@H](CCCCC(N)=O)C(N)=O 238298589 572542047 /nfs/dbraw/zinc/54/20/47/572542047.db2.gz DEJXMZRDKGDILJ-SSDOTTSWSA-N 0 0 186.255 0.544 10 0 ACAERN CC12CCC3=C(O)[C@@H]1[C@@H]2C3=O 196839999 572542054 /nfs/dbraw/zinc/54/20/54/572542054.db2.gz WTHAQRVFPQVFOA-JZQNTNKLSA-N 0 0 150.177 0.801 10 0 ACAERN CC(=O)C[C@H]1CCCO[C@@H]1O 196834716 572542504 /nfs/dbraw/zinc/54/25/04/572542504.db2.gz RLDZXELFMJMSCJ-SFYZADRCSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@@H](C)N1CC(O)(C2CC2)C1 84377124 572542062 /nfs/dbraw/zinc/54/20/62/572542062.db2.gz JTBAGCCLEBGTFM-SSDOTTSWSA-N 0 0 199.250 0.005 10 0 ACAERN CCOc1cccc(C(=O)NCO)c1 238298638 572542068 /nfs/dbraw/zinc/54/20/68/572542068.db2.gz KRWAMVMQDFREIA-UHFFFAOYSA-N 0 0 195.218 0.765 10 0 ACAERN CC(=O)C[C@@H]1CCCO[C@H]1O 196834732 572542073 /nfs/dbraw/zinc/54/20/73/572542073.db2.gz RLDZXELFMJMSCJ-JGVFFNPUSA-N 0 0 158.197 0.711 10 0 ACAERN CCC1(O)C[NH+]([C@H](C)CC(=O)[O-])C1 84359502 572542189 /nfs/dbraw/zinc/54/21/89/572542189.db2.gz ACAHZLPSJXCAPD-SSDOTTSWSA-N 0 0 187.239 0.306 10 0 ACAERN C/C=C\C[C@@H]1C(=O)O[C@H](C)[C@@H]1O 308061164 572542203 /nfs/dbraw/zinc/54/22/03/572542203.db2.gz WLALTBLOLPRLMM-VGFAOTBSSA-N 0 0 170.208 0.875 10 0 ACAERN CC[C@H]1C(=O)OC[C@H]1CC(=O)C=O 238298005 572542212 /nfs/dbraw/zinc/54/22/12/572542212.db2.gz MNGPQATWSFDMHP-HTRCEHHLSA-N 0 0 184.191 0.344 10 0 ACAERN C=CC(=O)N1CC(O)(CCC)C1 84362137 572542213 /nfs/dbraw/zinc/54/22/13/572542213.db2.gz VAARSAPNQCBELE-UHFFFAOYSA-N 0 0 169.224 0.546 10 0 ACAERN C[C@]1(CO)Oc2ccccc2C[C@H]1O 196834975 572542223 /nfs/dbraw/zinc/54/22/23/572542223.db2.gz OJJLQUHBNINSPC-GHMZBOCLSA-N 0 0 194.230 0.733 10 0 ACAERN C=CNC(=O)CCC(=O)N(C)C 238298212 572542238 /nfs/dbraw/zinc/54/22/38/572542238.db2.gz PVXBBLOGVCKHBV-UHFFFAOYSA-N 0 0 170.212 0.115 10 0 ACAERN CCOC(=O)CN1CC(O)(C2CC2)C1 84377172 572542265 /nfs/dbraw/zinc/54/22/65/572542265.db2.gz PVSSJYQDAZUBLV-UHFFFAOYSA-N 0 0 199.250 0.006 10 0 ACAERN CCC1(O)CN(CCn2ccnc2)C1 84360160 572542288 /nfs/dbraw/zinc/54/22/88/572542288.db2.gz NRMGOMJBVSBEFH-UHFFFAOYSA-N 0 0 195.266 0.340 10 0 ACAERN CCC1(O)CN([C@H](C)C(=O)OC)C1 84360018 572542301 /nfs/dbraw/zinc/54/23/01/572542301.db2.gz GIWIYKNAPGNBIL-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@H](C[NH+]1CC(O)(C2CC2)C1)C(=O)[O-] 84377058 572542316 /nfs/dbraw/zinc/54/23/16/572542316.db2.gz TZNBORWHBQPNBA-SSDOTTSWSA-N 0 0 199.250 0.164 10 0 ACAERN CCCC1(O)CN(Cc2ncon2)C1 84374787 572542382 /nfs/dbraw/zinc/54/23/82/572542382.db2.gz YJXMOGFDCRKEBX-UHFFFAOYSA-N 0 0 197.238 0.416 10 0 ACAERN CCCC1(O)CN(CC(=O)OC)C1 84374777 572542423 /nfs/dbraw/zinc/54/24/23/572542423.db2.gz QULGNRZXUDKVEQ-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN CO[C@H](C)C(=O)Nc1nnc(C)o1 234764406 572542437 /nfs/dbraw/zinc/54/24/37/572542437.db2.gz BJINCCMQWDAROW-SCSAIBSYSA-N 0 0 185.183 0.351 10 0 ACAERN CCC1(O)C[NH+]([C@@H](C)CC(=O)[O-])C1 84359499 572542477 /nfs/dbraw/zinc/54/24/77/572542477.db2.gz ACAHZLPSJXCAPD-ZETCQYMHSA-N 0 0 187.239 0.306 10 0 ACAERN O=C(c1ccccc1)N1OCC[C@H]1O 196833792 572543149 /nfs/dbraw/zinc/54/31/49/572543149.db2.gz VYNPHHJXWKWPQX-SECBINFHSA-N 0 0 193.202 0.783 10 0 ACAERN CC(C)COC(=O)N1CC(C)(O)C1 84353683 572542573 /nfs/dbraw/zinc/54/25/73/572542573.db2.gz MCXBZWGAIBAFKM-UHFFFAOYSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@]1(CO)Oc2ccccc2C[C@@H]1O 196834998 572542574 /nfs/dbraw/zinc/54/25/74/572542574.db2.gz OJJLQUHBNINSPC-WDEREUQCSA-N 0 0 194.230 0.733 10 0 ACAERN CC[C@](O)(C[C@@H](O)C(C)C)C(N)=O 238299712 572542598 /nfs/dbraw/zinc/54/25/98/572542598.db2.gz TWLQYTPCTWQPFS-APPZFPTMSA-N 0 0 189.255 0.020 10 0 ACAERN C[C@H](CC(=O)[O-])[NH+]1CC(O)(C2CC2)C1 84377022 572542610 /nfs/dbraw/zinc/54/26/10/572542610.db2.gz QOJMVKYSMVFFPZ-SSDOTTSWSA-N 0 0 199.250 0.306 10 0 ACAERN CCC1(O)CN(CCn2cccn2)C1 84359436 572542649 /nfs/dbraw/zinc/54/26/49/572542649.db2.gz SXSKJXITFIGPKS-UHFFFAOYSA-N 0 0 195.266 0.340 10 0 ACAERN C[C@](O)(CO)[C@H]1Cc2ccccc2O1 196835052 572542682 /nfs/dbraw/zinc/54/26/82/572542682.db2.gz LAIJJSCKSWZAGM-MNOVXSKESA-N 0 0 194.230 0.733 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH+]1CC(O)(C2CC2)C1 84377021 572542685 /nfs/dbraw/zinc/54/26/85/572542685.db2.gz QOJMVKYSMVFFPZ-ZETCQYMHSA-N 0 0 199.250 0.306 10 0 ACAERN CCCC1(O)CN(C(=O)NCC)C1 84362380 572542698 /nfs/dbraw/zinc/54/26/98/572542698.db2.gz LUPSCSUSBQNQRQ-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN CCOC1=N[C@@H](OCC)NC=C1 238298977 572542743 /nfs/dbraw/zinc/54/27/43/572542743.db2.gz LVTRSIRRNNHUTI-QMMMGPOBSA-N 0 0 170.212 0.858 10 0 ACAERN CC(=O)[C@@H](C)[N@@H+](C)C[C@H](C)C(=O)[O-] 251089437 572542758 /nfs/dbraw/zinc/54/27/58/572542758.db2.gz JWLRKOGKHGXSQP-NKWVEPMBSA-N 0 0 187.239 0.616 10 0 ACAERN C[C@H](O)CCN1CC[C@H]2C[C@H]2C1=O 251214342 572542851 /nfs/dbraw/zinc/54/28/51/572542851.db2.gz NAXYVVRVFQGHET-XHNCKOQMSA-N 0 0 183.251 0.626 10 0 ACAERN CC1(O)CN(CCOC(F)(F)F)C1 84356910 572542806 /nfs/dbraw/zinc/54/28/06/572542806.db2.gz YTNUCAJKFGSTCA-UHFFFAOYSA-N 0 0 199.172 0.589 10 0 ACAERN COCCN1CC(O)(C2CC2)C1 84376968 572542877 /nfs/dbraw/zinc/54/28/77/572542877.db2.gz ACVLDTFVANPZJS-UHFFFAOYSA-N 0 0 171.240 0.090 10 0 ACAERN O=CC(=O)OC/C=C\[C@H]1CCCO1 308057271 572542881 /nfs/dbraw/zinc/54/28/81/572542881.db2.gz PICXMQZKHAZZOM-DLRBJTRDSA-N 0 0 184.191 0.464 10 0 ACAERN CC(C)OCCN1CC(C)(O)C1 84356710 572542884 /nfs/dbraw/zinc/54/28/84/572542884.db2.gz FDGFUNWYKXQGGV-UHFFFAOYSA-N 0 0 173.256 0.478 10 0 ACAERN CCOC(=O)c1c(N)ncn1CC 238301596 572543910 /nfs/dbraw/zinc/54/39/10/572543910.db2.gz CEFYELROOZURHX-UHFFFAOYSA-N 0 0 183.211 0.662 10 0 ACAERN CCOC(=O)N1CC(O)(CC)C1 84358597 572542939 /nfs/dbraw/zinc/54/29/39/572542939.db2.gz JXQHCUNIGFBXNK-UHFFFAOYSA-N 0 0 173.212 0.600 10 0 ACAERN COCCC(=O)c1cnccn1 53766317 572543022 /nfs/dbraw/zinc/54/30/22/572543022.db2.gz YKUKPJYRNZROLC-UHFFFAOYSA-N 0 0 166.180 0.696 10 0 ACAERN CS(=O)(=O)CCC(=O)C1CC1 53766091 572543010 /nfs/dbraw/zinc/54/30/10/572543010.db2.gz RPAFCDLKOUNVKD-UHFFFAOYSA-N 0 0 176.237 0.400 10 0 ACAERN CCCC1(O)CN(C(=O)C2CC2)C1 84362172 572543085 /nfs/dbraw/zinc/54/30/85/572543085.db2.gz GPHJSJLUVQODHK-UHFFFAOYSA-N 0 0 183.251 0.770 10 0 ACAERN CCOCCN1CC(O)(C2CC2)C1 84377005 572543089 /nfs/dbraw/zinc/54/30/89/572543089.db2.gz CLYJCIPRKKCXCK-UHFFFAOYSA-N 0 0 185.267 0.480 10 0 ACAERN CCOC(=O)c1c(C)c[nH]c1C(N)=O 238298604 572543118 /nfs/dbraw/zinc/54/31/18/572543118.db2.gz FFBPJGPZTPNCGS-UHFFFAOYSA-N 0 0 196.206 0.599 10 0 ACAERN CC[C@@](C)(OC)[C@@H](N)C(=O)OC 238299807 572543207 /nfs/dbraw/zinc/54/32/07/572543207.db2.gz NNMXNVBPZJNZDT-POYBYMJQSA-N 0 0 175.228 0.302 10 0 ACAERN COC(=O)CCN1CC(O)(C2CC2)C1 84376945 572543211 /nfs/dbraw/zinc/54/32/11/572543211.db2.gz NLTPEMIJEUTMQF-UHFFFAOYSA-N 0 0 199.250 0.006 10 0 ACAERN CCOC(=O)/C(=C\C(C)C)NC=O 238300582 572545153 /nfs/dbraw/zinc/54/51/53/572545153.db2.gz WBGGSYYRHZAARP-VMPITWQZSA-N 0 0 185.223 0.835 10 0 ACAERN CCC(=O)CCS(C)(=O)=O 53765707 572543287 /nfs/dbraw/zinc/54/32/87/572543287.db2.gz QMCMMNDRXQWDGO-UHFFFAOYSA-N 0 0 164.226 0.400 10 0 ACAERN CCCC1(O)CN(CCOCC)C1 84363908 572543338 /nfs/dbraw/zinc/54/33/38/572543338.db2.gz DBOPYSRLSZIQAQ-UHFFFAOYSA-N 0 0 187.283 0.870 10 0 ACAERN CC(C)C(=O)CCS(C)(=O)=O 53765207 572543363 /nfs/dbraw/zinc/54/33/63/572543363.db2.gz DQAZDDCXXPYTIE-UHFFFAOYSA-N 0 0 178.253 0.646 10 0 ACAERN C[C@@]1(CO)Oc2ccccc2C[C@@H]1O 196834991 572543453 /nfs/dbraw/zinc/54/34/53/572543453.db2.gz OJJLQUHBNINSPC-QWRGUYRKSA-N 0 0 194.230 0.733 10 0 ACAERN COC(=O)C[C@@H](C)N1CC(C)(O)C1 84355991 572543456 /nfs/dbraw/zinc/54/34/56/572543456.db2.gz WDKNBGLMVKXRJB-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)[C@H](N)CSCC(F)F 69564095 572543462 /nfs/dbraw/zinc/54/34/62/572543462.db2.gz DHZIVFSUOVMTGB-SCSAIBSYSA-N 0 0 199.222 0.485 10 0 ACAERN C[C@@H](C[NH+]1CC(O)(C2CC2)C1)C(=O)[O-] 84377057 572543475 /nfs/dbraw/zinc/54/34/75/572543475.db2.gz TZNBORWHBQPNBA-ZETCQYMHSA-N 0 0 199.250 0.164 10 0 ACAERN CCC1(O)CN([C@@H](C)C(=O)OC)C1 84360015 572543540 /nfs/dbraw/zinc/54/35/40/572543540.db2.gz GIWIYKNAPGNBIL-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN CCC1(O)C[NH+](C[C@H](C)C(=O)[O-])C1 84359671 572543677 /nfs/dbraw/zinc/54/36/77/572543677.db2.gz KPVNILSNUUHAGP-ZETCQYMHSA-N 0 0 187.239 0.164 10 0 ACAERN CCn1cc([C@@H](CC(=O)[O-])[NH2+]C)nn1 714491468 572543693 /nfs/dbraw/zinc/54/36/93/572543693.db2.gz GSXJQVWYVSWGAC-ZCFIWIBFSA-N 0 0 198.226 0.033 10 0 ACAERN C/C=C\C[C@@H]1C(=O)O[C@H](C)[C@H]1O 308061162 572543817 /nfs/dbraw/zinc/54/38/17/572543817.db2.gz WLALTBLOLPRLMM-IFEQSGIMSA-N 0 0 170.208 0.875 10 0 ACAERN O=Cc1cnc(-c2cccnn2)nc1 74280700 572545171 /nfs/dbraw/zinc/54/51/71/572545171.db2.gz QIAUQFHOZWGWQF-UHFFFAOYSA-N 0 0 186.174 0.746 10 0 ACAERN C/C=C/C(=O)N1CC(O)(CCC)C1 84362063 572543891 /nfs/dbraw/zinc/54/38/91/572543891.db2.gz XDZGUAUYAXFKBH-HWKANZROSA-N 0 0 183.251 0.936 10 0 ACAERN CCOC(=O)c1c(C=O)c[nH]c1C=O 238300080 572543939 /nfs/dbraw/zinc/54/39/39/572543939.db2.gz QBJMLIXJIKZVQT-UHFFFAOYSA-N 0 0 195.174 0.816 10 0 ACAERN CCO[C@@H](C)C(=O)N[C@@H](C)C(C)=O 238304995 572543952 /nfs/dbraw/zinc/54/39/52/572543952.db2.gz IAAMZMMANIRALE-XPUUQOCRSA-N 0 0 187.239 0.505 10 0 ACAERN CC[C@@](O)(C[C@H](O)C(C)C)C(N)=O 238305059 572543962 /nfs/dbraw/zinc/54/39/62/572543962.db2.gz TWLQYTPCTWQPFS-IONNQARKSA-N 0 0 189.255 0.020 10 0 ACAERN CCOC(=O)n1cccc1C(N)=O 238301216 572543965 /nfs/dbraw/zinc/54/39/65/572543965.db2.gz WALSTSXGFFSCOL-UHFFFAOYSA-N 0 0 182.179 0.592 10 0 ACAERN Cc1noc([C@@H](C)N(O)C(N)=O)n1 74280730 572544005 /nfs/dbraw/zinc/54/40/05/572544005.db2.gz WCOQHXZMGBFITR-GSVOUGTGSA-N 0 0 186.171 0.209 10 0 ACAERN C/C=C(\CO)[C@H](O)C(C)C 307797266 572544018 /nfs/dbraw/zinc/54/40/18/572544018.db2.gz LJFDQPADKJRJMG-RXLGXGPVSA-N 0 0 144.214 0.942 10 0 ACAERN [NH3+]C[C@H](Cc1ccns1)C(=O)[O-] 74280468 572544028 /nfs/dbraw/zinc/54/40/28/572544028.db2.gz GEGLWOFWJNTIHJ-YFKPBYRVSA-N 0 0 186.236 0.345 10 0 ACAERN CCCCOCCN1CC(C)(O)C1 84357001 572544077 /nfs/dbraw/zinc/54/40/77/572544077.db2.gz GNRLMXXVYMSOSQ-UHFFFAOYSA-N 0 0 187.283 0.870 10 0 ACAERN COC(=O)[C@H](C)N1CC(O)(C2CC2)C1 84377123 572544103 /nfs/dbraw/zinc/54/41/03/572544103.db2.gz JTBAGCCLEBGTFM-ZETCQYMHSA-N 0 0 199.250 0.005 10 0 ACAERN CCO[C@@H](C)C(=O)NC(=O)OC 238304927 572544155 /nfs/dbraw/zinc/54/41/55/572544155.db2.gz UVVMFHJULMIOGH-YFKPBYRVSA-N 0 0 175.184 0.294 10 0 ACAERN CN[C@@H]1Cn2ncc(Cl)c2C1=O 74280766 572544195 /nfs/dbraw/zinc/54/41/95/572544195.db2.gz OZZXAHXWLQYSDH-RXMQYKEDSA-N 0 0 185.614 0.321 10 0 ACAERN Cc1cccc(N2C[C@H]2C(N)=O)c1 35260902 572544202 /nfs/dbraw/zinc/54/42/02/572544202.db2.gz IXKHPOFZFFAIJS-QHGLUPRGSA-N 0 0 176.219 0.669 10 0 ACAERN CCOC(=O)c1c(N)nc(C)n1CC 238301549 572544206 /nfs/dbraw/zinc/54/42/06/572544206.db2.gz IRYSMXKZPLRETD-UHFFFAOYSA-N 0 0 197.238 0.970 10 0 ACAERN CCOC(=O)[C@@H](C)[C@H](O)C(F)F 238300542 572544219 /nfs/dbraw/zinc/54/42/19/572544219.db2.gz BVWGVQXCNAWLLV-WHFBIAKZSA-N 0 0 182.166 0.812 10 0 ACAERN Cc1noc([C@H](C)N(O)C(N)=O)n1 74280734 572544246 /nfs/dbraw/zinc/54/42/46/572544246.db2.gz WCOQHXZMGBFITR-VKHMYHEASA-N 0 0 186.171 0.209 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1cncs1 74280477 572544254 /nfs/dbraw/zinc/54/42/54/572544254.db2.gz OUAKQGPBZNMGHP-RXMQYKEDSA-N 0 0 186.236 0.488 10 0 ACAERN CC(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)C(=O)[O-] 251089440 572544330 /nfs/dbraw/zinc/54/43/30/572544330.db2.gz JWLRKOGKHGXSQP-RNFRBKRXSA-N 0 0 187.239 0.616 10 0 ACAERN CC[C@@](CO)(COC)[C@@H](C)O 238301627 572544355 /nfs/dbraw/zinc/54/43/55/572544355.db2.gz DTDIGCSZRKPUBF-HTQZYQBOSA-N 0 0 162.229 0.402 10 0 ACAERN C[C@H](O)[C@@H]1CC[N@@H+](/C=C\C(=O)[O-])C1 308057840 572544385 /nfs/dbraw/zinc/54/43/85/572544385.db2.gz DGZRBKWDVFQEMF-CDGHSHMBSA-N 0 0 185.223 0.287 10 0 ACAERN CCC[C@@H]1[NH2+]C[C@@H]2[C@@H](C(=O)[O-])[C@H]12 251151801 572544433 /nfs/dbraw/zinc/54/44/33/572544433.db2.gz NCBCFQXZHFBLGU-DKXJUACHSA-N 0 0 169.224 0.705 10 0 ACAERN OC[C@@H](O)C/C=C\Cl 307796963 572544480 /nfs/dbraw/zinc/54/44/80/572544480.db2.gz XRIVTOQHBVZDCP-RUMHISQWSA-N 0 0 136.578 0.482 10 0 ACAERN CN(C)C(=O)Cc1cc(C=O)on1 238304935 572544514 /nfs/dbraw/zinc/54/45/14/572544514.db2.gz KKEMUQPZFVIYQB-UHFFFAOYSA-N 0 0 182.179 0.118 10 0 ACAERN CCCn1cc([C@H](O)C(=O)OC)cn1 84379107 572544542 /nfs/dbraw/zinc/54/45/42/572544542.db2.gz NLPNJTKFJHTICU-QMMMGPOBSA-N 0 0 198.222 0.500 10 0 ACAERN C[C@H](O)[C@H]1CC[N@@H+](/C=C\C(=O)[O-])C1 308057839 572544560 /nfs/dbraw/zinc/54/45/60/572544560.db2.gz DGZRBKWDVFQEMF-AEDVTNKESA-N 0 0 185.223 0.287 10 0 ACAERN CCOC(=O)C1(C(N)=O)[C@@H](C)[C@@H]1C 238301143 572544625 /nfs/dbraw/zinc/54/46/25/572544625.db2.gz VQJKIKAMPLQMNJ-WDSKDSINSA-N 0 0 185.223 0.307 10 0 ACAERN CO[C@@H]1CCC[C@@]2(C1)NC(=O)N=C2N 234763230 572544640 /nfs/dbraw/zinc/54/46/40/572544640.db2.gz GDPIEQLOVPMOPD-MUWHJKNJSA-N 0 0 197.238 0.395 10 0 ACAERN CCOC(=O)C(=CN)C(C)=O 238301401 572544652 /nfs/dbraw/zinc/54/46/52/572544652.db2.gz IGOGDRGVDSCQPM-LURJTMIESA-N 0 0 157.169 0.404 10 0 ACAERN CN1CCc2c([nH]c(=S)n2N)C1 74282875 572544668 /nfs/dbraw/zinc/54/46/68/572544668.db2.gz CVFPVIOZCFOYHI-UHFFFAOYSA-N 0 0 184.268 0.247 10 0 ACAERN COCC(=O)C[C@@H]1CCCO1 53779287 572544690 /nfs/dbraw/zinc/54/46/90/572544690.db2.gz XLJVNODLZSYOHZ-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN CCO[C@@H]1C=C(CO)[C@@H](OCC)O1 238300401 572544699 /nfs/dbraw/zinc/54/46/99/572544699.db2.gz PUVVYMHFRJUHEC-IUCAKERBSA-N 0 0 188.223 0.661 10 0 ACAERN CCO[C@@H](C)C(=O)C=C(C)O 238304875 572544715 /nfs/dbraw/zinc/54/47/15/572544715.db2.gz RZCDUQRUVIJRKG-ZETCQYMHSA-N 0 0 158.197 0.960 10 0 ACAERN CC(C)[C@H](O)CCS(C)(=O)=O 53784012 572544721 /nfs/dbraw/zinc/54/47/21/572544721.db2.gz VRSRIRGBFKIEGP-SSDOTTSWSA-N 0 0 180.269 0.438 10 0 ACAERN CC[C@H](C)C[C@@H](O)C(=O)OC 84379072 572544727 /nfs/dbraw/zinc/54/47/27/572544727.db2.gz HSMFLOVRQHTWQL-NKWVEPMBSA-N 0 0 160.213 0.957 10 0 ACAERN CCn1nccc1[C@@H](O)C(=O)OC 84379208 572544771 /nfs/dbraw/zinc/54/47/71/572544771.db2.gz YYPJNAHJIOBBAE-SSDOTTSWSA-N 0 0 184.195 0.109 10 0 ACAERN CCn1nccc1[C@H](O)C(=O)OC 84379207 572544780 /nfs/dbraw/zinc/54/47/80/572544780.db2.gz YYPJNAHJIOBBAE-ZETCQYMHSA-N 0 0 184.195 0.109 10 0 ACAERN CCOC(=O)n1ccc(CO)c1 238301109 572544877 /nfs/dbraw/zinc/54/48/77/572544877.db2.gz MACXSSJBAYVSIJ-UHFFFAOYSA-N 0 0 169.180 0.985 10 0 ACAERN CCOC(=O)[C@@H](C)[C@H]1COC(=O)N1 238300686 572544882 /nfs/dbraw/zinc/54/48/82/572544882.db2.gz QLEWFNQYSNVLLF-NTSWFWBYSA-N 0 0 187.195 0.294 10 0 ACAERN CCCSc1nnnn1CCO 84378316 572544906 /nfs/dbraw/zinc/54/49/06/572544906.db2.gz GELSCOHMOBQSTR-UHFFFAOYSA-N 0 0 188.256 0.168 10 0 ACAERN COC(=O)[C@@H](O)Cc1cccc(F)c1 84379098 572544909 /nfs/dbraw/zinc/54/49/09/572544909.db2.gz WFPSPCIDOSDZAO-VIFPVBQESA-N 0 0 198.193 0.902 10 0 ACAERN COC(=O)[C@H](C)NCc1cnco1 84414075 572544928 /nfs/dbraw/zinc/54/49/28/572544928.db2.gz SAVJGSWZQBCESC-LURJTMIESA-N 0 0 184.195 0.326 10 0 ACAERN CCO[C@@H](C)C(=O)N[C@H](C)C(C)=O 238305016 572544932 /nfs/dbraw/zinc/54/49/32/572544932.db2.gz IAAMZMMANIRALE-SVRRBLITSA-N 0 0 187.239 0.505 10 0 ACAERN [NH3+]C[C@@H](Cc1cncs1)C(=O)[O-] 74280474 572544962 /nfs/dbraw/zinc/54/49/62/572544962.db2.gz AQWDCCBGFGZNSF-RXMQYKEDSA-N 0 0 186.236 0.345 10 0 ACAERN O=CC(=O)OC/C=C/[C@H]1CCCO1 308057269 572544970 /nfs/dbraw/zinc/54/49/70/572544970.db2.gz PICXMQZKHAZZOM-BYDTYLDUSA-N 0 0 184.191 0.464 10 0 ACAERN CC[C@@](CO)(COC)[C@H](C)O 238301636 572544987 /nfs/dbraw/zinc/54/49/87/572544987.db2.gz DTDIGCSZRKPUBF-JGVFFNPUSA-N 0 0 162.229 0.402 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])Cc1cncs1 74280475 572544989 /nfs/dbraw/zinc/54/49/89/572544989.db2.gz OUAKQGPBZNMGHP-YFKPBYRVSA-N 0 0 186.236 0.488 10 0 ACAERN CC[C@@](O)(C[C@@H](O)C(C)C)C(N)=O 238305023 572544996 /nfs/dbraw/zinc/54/49/96/572544996.db2.gz TWLQYTPCTWQPFS-VXNVDRBHSA-N 0 0 189.255 0.020 10 0 ACAERN [NH3+]C[C@@H](Cc1ccns1)C(=O)[O-] 74280470 572545029 /nfs/dbraw/zinc/54/50/29/572545029.db2.gz GEGLWOFWJNTIHJ-RXMQYKEDSA-N 0 0 186.236 0.345 10 0 ACAERN CC/C=C(\CO)C(=O)OCC 238300355 572545035 /nfs/dbraw/zinc/54/50/35/572545035.db2.gz YKWJGOFSCUVYBP-FNORWQNLSA-N 0 0 158.197 0.878 10 0 ACAERN CC[C@@](CO)(C(N)=O)c1ccccc1 238301536 572545058 /nfs/dbraw/zinc/54/50/58/572545058.db2.gz CAXCVOGJVIKEBK-NSHDSACASA-N 0 0 193.246 0.812 10 0 ACAERN CC[C@H](C)[C@@H]1OCCN1CCO 238301215 572545061 /nfs/dbraw/zinc/54/50/61/572545061.db2.gz FDHREDQXILFZST-IUCAKERBSA-N 0 0 173.256 0.683 10 0 ACAERN CC[C@H](CCNC(C)=O)OC 238301565 572545084 /nfs/dbraw/zinc/54/50/84/572545084.db2.gz XHWDZQAZLPEWCK-MRVPVSSYSA-N 0 0 159.229 0.938 10 0 ACAERN CSc1ccn(C)c1C(=O)CN 74282882 572545107 /nfs/dbraw/zinc/54/51/07/572545107.db2.gz IFFAYVJITXGEFG-UHFFFAOYSA-N 0 0 184.264 0.888 10 0 ACAERN CN(C)C(=O)CCSC(N)=S 238301078 572545109 /nfs/dbraw/zinc/54/51/09/572545109.db2.gz ASNLFJDTTVWHHG-UHFFFAOYSA-N 0 0 192.309 0.442 10 0 ACAERN C[NH+](C)CCCN(CC(=O)[O-])N=O 238300238 572545134 /nfs/dbraw/zinc/54/51/34/572545134.db2.gz TYCKFRITUFDXQZ-UHFFFAOYSA-N 0 0 189.215 0.006 10 0 ACAERN C/C=C(\CO)[C@@H](O)C(C)C 307797263 572545137 /nfs/dbraw/zinc/54/51/37/572545137.db2.gz LJFDQPADKJRJMG-IPWDFOCMSA-N 0 0 144.214 0.942 10 0 ACAERN CCOC(=O)C1(C(N)=O)[C@H](C)[C@H]1C 238301172 572545149 /nfs/dbraw/zinc/54/51/49/572545149.db2.gz VQJKIKAMPLQMNJ-PHDIDXHHSA-N 0 0 185.223 0.307 10 0 ACAERN [NH3+]C1(C2(C(=O)[O-])CCOCC2)CC1 74281648 572545179 /nfs/dbraw/zinc/54/51/79/572545179.db2.gz FZFGWJFCMGMWJL-UHFFFAOYSA-N 0 0 185.223 0.359 10 0 ACAERN COCCC[C@H](N)C(=O)OC1CC1 713283124 572545197 /nfs/dbraw/zinc/54/51/97/572545197.db2.gz UGOWQMRGWSONOW-QMMMGPOBSA-N 0 0 187.239 0.446 10 0 ACAERN COC(=O)[C@H](O)CCC(F)(F)F 84379219 572545234 /nfs/dbraw/zinc/54/52/34/572545234.db2.gz OTXNJUFXONXCRV-SCSAIBSYSA-N 0 0 186.129 0.863 10 0 ACAERN O=C([O-])CCC[NH2+]Cc1cnco1 84414217 572545277 /nfs/dbraw/zinc/54/52/77/572545277.db2.gz GOGXWUMSBUAHAZ-UHFFFAOYSA-N 0 0 184.195 0.629 10 0 ACAERN CCCn1cc([C@@H](O)C(=O)OC)cn1 84379108 572545305 /nfs/dbraw/zinc/54/53/05/572545305.db2.gz NLPNJTKFJHTICU-MRVPVSSYSA-N 0 0 198.222 0.500 10 0 ACAERN CN1CCc2[nH]c(=S)n(N)c2C1 74282871 572545349 /nfs/dbraw/zinc/54/53/49/572545349.db2.gz PHPILFFKRYCWCU-UHFFFAOYSA-N 0 0 184.268 0.247 10 0 ACAERN CCOC(=O)C1=C(C)NC(=O)C1=CN 238302924 572545834 /nfs/dbraw/zinc/54/58/34/572545834.db2.gz UOZKOZUSEGMSJI-ZCFIWIBFSA-N 0 0 196.206 0.219 10 0 ACAERN O=CC(=O)OC/C=C\[C@@H]1CCCO1 308057276 572545397 /nfs/dbraw/zinc/54/53/97/572545397.db2.gz PICXMQZKHAZZOM-LTMVXPGCSA-N 0 0 184.191 0.464 10 0 ACAERN COC(=O)C(C)(C)NCc1cnco1 84414078 572545457 /nfs/dbraw/zinc/54/54/57/572545457.db2.gz OYEKXJPPDDIITN-UHFFFAOYSA-N 0 0 198.222 0.716 10 0 ACAERN CN[C@H]1Cn2ncc(Cl)c2C1=O 74280768 572545458 /nfs/dbraw/zinc/54/54/58/572545458.db2.gz OZZXAHXWLQYSDH-YFKPBYRVSA-N 0 0 185.614 0.321 10 0 ACAERN CC(C)NC(=O)CNCc1cnco1 84413874 572545476 /nfs/dbraw/zinc/54/54/76/572545476.db2.gz VHMILFLRPQUSJL-UHFFFAOYSA-N 0 0 197.238 0.289 10 0 ACAERN OCCS[C@@H]1CCOC1 69624317 572547670 /nfs/dbraw/zinc/54/76/70/572547670.db2.gz MXJRVIMKGQLDMX-ZCFIWIBFSA-N 0 0 148.227 0.501 10 0 ACAERN [NH3+]C[C@H](Cc1cncs1)C(=O)[O-] 74280471 572545529 /nfs/dbraw/zinc/54/55/29/572545529.db2.gz AQWDCCBGFGZNSF-YFKPBYRVSA-N 0 0 186.236 0.345 10 0 ACAERN CCOC(=O)[C@@H](CCCO)C(C)=O 238305577 572545564 /nfs/dbraw/zinc/54/55/64/572545564.db2.gz SLYIYFZKQSLGBK-QMMMGPOBSA-N 0 0 188.223 0.527 10 0 ACAERN C[C@H](c1ccns1)N1CC(O)C1 74282896 572545646 /nfs/dbraw/zinc/54/56/46/572545646.db2.gz XIVMUYQBLHRCHG-ZCFIWIBFSA-N 0 0 184.264 0.881 10 0 ACAERN CCOCCC(=O)COC 53779281 572545653 /nfs/dbraw/zinc/54/56/53/572545653.db2.gz APHAOHQCWNHMJW-UHFFFAOYSA-N 0 0 146.186 0.629 10 0 ACAERN O=C(CNCc1cnco1)NC1CC1 84413877 572545721 /nfs/dbraw/zinc/54/57/21/572545721.db2.gz BKCTWZUPLCHZOJ-UHFFFAOYSA-N 0 0 195.222 0.043 10 0 ACAERN CN[C@@H](N)C(=O)c1sccc1C 74282963 572545728 /nfs/dbraw/zinc/54/57/28/572545728.db2.gz SCVNAFKZFUJAIH-MRVPVSSYSA-N 0 0 184.264 0.743 10 0 ACAERN Cc1csnc1CN1CC(O)C1 74282900 572545746 /nfs/dbraw/zinc/54/57/46/572545746.db2.gz WBSXLKHSMVKRQE-UHFFFAOYSA-N 0 0 184.264 0.628 10 0 ACAERN CNC(=O)[C@@H](Cc1ccccc1)ON 238309699 572547926 /nfs/dbraw/zinc/54/79/26/572547926.db2.gz MTRQPNSMDUJMFW-SECBINFHSA-N 0 0 194.234 0.234 10 0 ACAERN CCOC(=O)c1c[nH]cc1C(=O)OC 238303139 572545791 /nfs/dbraw/zinc/54/57/91/572545791.db2.gz JJLUHQPNANUIKE-UHFFFAOYSA-N 0 0 197.190 0.978 10 0 ACAERN CO[C@@H]1CCC[C@@]2(C1)OC(N)=NC2=O 234763866 572548376 /nfs/dbraw/zinc/54/83/76/572548376.db2.gz XDAHGSCEAVMADL-MUWHJKNJSA-N 0 0 198.222 0.186 10 0 ACAERN COC(=O)[C@@H](O)CC[C@H]1CCCO1 84379251 572545839 /nfs/dbraw/zinc/54/58/39/572545839.db2.gz FQJZWQNDMJLOSF-SFYZADRCSA-N 0 0 188.223 0.480 10 0 ACAERN CCn1cc([C@H](O)C(=O)OC)cn1 84379031 572545872 /nfs/dbraw/zinc/54/58/72/572545872.db2.gz BUNZKGLXFCGXDI-ZETCQYMHSA-N 0 0 184.195 0.109 10 0 ACAERN CCOC(C)(C)[C@H](N)C(=O)OC 238303538 572545874 /nfs/dbraw/zinc/54/58/74/572545874.db2.gz QIJBUAPGDAZDEW-ZCFIWIBFSA-N 0 0 175.228 0.302 10 0 ACAERN CN[C@@H](c1ccnn1C)C(F)F 234467607 572545888 /nfs/dbraw/zinc/54/58/88/572545888.db2.gz JYCUPSMENWRRKP-LURJTMIESA-N 0 0 175.182 0.946 10 0 ACAERN COCC(=O)C[C@H]1CCCO1 53779288 572545904 /nfs/dbraw/zinc/54/59/04/572545904.db2.gz XLJVNODLZSYOHZ-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN CN[C@H](N)C(=O)c1sccc1C 74282959 572545907 /nfs/dbraw/zinc/54/59/07/572545907.db2.gz SCVNAFKZFUJAIH-QMMMGPOBSA-N 0 0 184.264 0.743 10 0 ACAERN CCOC(C)(C)[C@@H](N)C(=O)OC 238303404 572545917 /nfs/dbraw/zinc/54/59/17/572545917.db2.gz QIJBUAPGDAZDEW-LURJTMIESA-N 0 0 175.228 0.302 10 0 ACAERN CCOC(=O)C1=C(C)NC(=O)C1=CN 238302984 572545944 /nfs/dbraw/zinc/54/59/44/572545944.db2.gz UOZKOZUSEGMSJI-LURJTMIESA-N 0 0 196.206 0.219 10 0 ACAERN CC[C@@H](O)CCS(C)(=O)=O 53784376 572545970 /nfs/dbraw/zinc/54/59/70/572545970.db2.gz DUWSZRADWUDHFV-ZCFIWIBFSA-N 0 0 166.242 0.192 10 0 ACAERN CC(C)CCOC[C@](C)([NH3+])C(=O)[O-] 45478680 572546012 /nfs/dbraw/zinc/54/60/12/572546012.db2.gz BYOMSTBJFCWBEF-VIFPVBQESA-N 0 0 189.255 0.851 10 0 ACAERN CC(C)Sc1nnnn1CCO 84378353 572546017 /nfs/dbraw/zinc/54/60/17/572546017.db2.gz GWLXTQOUJXIUFO-UHFFFAOYSA-N 0 0 188.256 0.166 10 0 ACAERN CC[C@H](O)[C@H](C)COC(C)=O 238312881 572548198 /nfs/dbraw/zinc/54/81/98/572548198.db2.gz RWQUYONZKXJUDJ-SVRRBLITSA-N 0 0 160.213 0.957 10 0 ACAERN COC[C@@]1(C(=O)OC2CC2)CCCN1 713282226 572546127 /nfs/dbraw/zinc/54/61/27/572546127.db2.gz LMYFVBVCQMZQIX-SNVBAGLBSA-N 0 0 199.250 0.461 10 0 ACAERN CCn1ccnc1[C@@H](O)C(=O)OC 84379234 572546213 /nfs/dbraw/zinc/54/62/13/572546213.db2.gz LZAKWLWGMSRJFV-ZCFIWIBFSA-N 0 0 184.195 0.109 10 0 ACAERN C[C@@H](NCc1cnco1)C(=O)N(C)C 84413890 572546243 /nfs/dbraw/zinc/54/62/43/572546243.db2.gz VQTSDRPJHDLCJM-SSDOTTSWSA-N 0 0 197.238 0.241 10 0 ACAERN CC[C@H](O)[C@H](O)CCCCOC 308059932 572546245 /nfs/dbraw/zinc/54/62/45/572546245.db2.gz VZRKMUNLMJTBMJ-DTWKUNHWSA-N 0 0 176.256 0.935 10 0 ACAERN COC(CNCc1cnco1)OC 84414227 572546256 /nfs/dbraw/zinc/54/62/56/572546256.db2.gz WHRGNESYIAVHKZ-UHFFFAOYSA-N 0 0 186.211 0.383 10 0 ACAERN CC[C@](N)(COC)C(=O)OC1CC1 713281347 572546305 /nfs/dbraw/zinc/54/63/05/572546305.db2.gz AUOFEZZFXKLDKZ-VIFPVBQESA-N 0 0 187.239 0.446 10 0 ACAERN COC(=O)[C@@H](O)Cc1ccsc1 84379202 572546355 /nfs/dbraw/zinc/54/63/55/572546355.db2.gz DBHWLWXWKRCJJR-ZETCQYMHSA-N 0 0 186.232 0.825 10 0 ACAERN C[C@@H](c1ccns1)N1CC(O)C1 74282892 572546356 /nfs/dbraw/zinc/54/63/56/572546356.db2.gz XIVMUYQBLHRCHG-LURJTMIESA-N 0 0 184.264 0.881 10 0 ACAERN c1nc(CNCc2cnco2)n[nH]1 84414364 572546369 /nfs/dbraw/zinc/54/63/69/572546369.db2.gz CAZWOIKHOZOQQE-UHFFFAOYSA-N 0 0 179.183 0.083 10 0 ACAERN COC(=O)[C@H](O)CC[C@H]1CCCO1 84379250 572546407 /nfs/dbraw/zinc/54/64/07/572546407.db2.gz FQJZWQNDMJLOSF-HTQZYQBOSA-N 0 0 188.223 0.480 10 0 ACAERN CCOC(=O)CNCc1cnco1 84414223 572546340 /nfs/dbraw/zinc/54/63/40/572546340.db2.gz NVQPEPLGVVLOTO-UHFFFAOYSA-N 0 0 184.195 0.327 10 0 ACAERN CC[C@H](O)[C@@H](O)CCCCOC 308059933 572547667 /nfs/dbraw/zinc/54/76/67/572547667.db2.gz VZRKMUNLMJTBMJ-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN CCNC(=O)[C@H](C)NCc1cnco1 84413893 572546475 /nfs/dbraw/zinc/54/64/75/572546475.db2.gz SAPRNTJFPBBAHR-ZETCQYMHSA-N 0 0 197.238 0.289 10 0 ACAERN C=CC(=O)N(CCO)[C@H](C)CC 308060465 572546500 /nfs/dbraw/zinc/54/65/00/572546500.db2.gz WFBIWUMFZAGGDM-MRVPVSSYSA-N 0 0 171.240 0.792 10 0 ACAERN COC(=O)[C@H](O)CC[C@@H]1CCCO1 84379248 572546517 /nfs/dbraw/zinc/54/65/17/572546517.db2.gz FQJZWQNDMJLOSF-JGVFFNPUSA-N 0 0 188.223 0.480 10 0 ACAERN CCOC(NC(=O)OC)OCC 238309284 572546521 /nfs/dbraw/zinc/54/65/21/572546521.db2.gz OKKVUFKTWRXXKQ-UHFFFAOYSA-N 0 0 177.200 0.699 10 0 ACAERN CCO[C@@H](C)OC/C=C/CO 238306672 572546541 /nfs/dbraw/zinc/54/65/41/572546541.db2.gz AXCMILUBSAMNCX-WTSVBCDHSA-N 0 0 160.213 0.934 10 0 ACAERN CC[C@H](O)CCC(=O)CC(=O)OC 238306449 572546545 /nfs/dbraw/zinc/54/65/45/572546545.db2.gz LBBRIGRSOQZGPV-ZETCQYMHSA-N 0 0 188.223 0.670 10 0 ACAERN COC(=O)[C@@H](O)CC[C@@H]1CCCO1 84379249 572546546 /nfs/dbraw/zinc/54/65/46/572546546.db2.gz FQJZWQNDMJLOSF-YUMQZZPRSA-N 0 0 188.223 0.480 10 0 ACAERN Cn1cnnc1CNCc1cnco1 84414369 572546554 /nfs/dbraw/zinc/54/65/54/572546554.db2.gz UBKUARBOZLDSST-UHFFFAOYSA-N 0 0 193.210 0.093 10 0 ACAERN CNN(C)C[C@@H](O)c1ccccc1 238306456 572546560 /nfs/dbraw/zinc/54/65/60/572546560.db2.gz LHYPDZQOQSPEEB-SNVBAGLBSA-N 0 0 180.251 0.786 10 0 ACAERN CC[C@H](O)[C@@H](CC(C)=O)C(C)=O 238310344 572546575 /nfs/dbraw/zinc/54/65/75/572546575.db2.gz YSYIKHKVBDKJLM-IUCAKERBSA-N 0 0 172.224 0.942 10 0 ACAERN CC[C@H](C)C[C@H](O)C(=O)OC 84379070 572546620 /nfs/dbraw/zinc/54/66/20/572546620.db2.gz HSMFLOVRQHTWQL-BQBZGAKWSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@@H](CC(F)(F)F)n1nnnc1N 235145662 572546622 /nfs/dbraw/zinc/54/66/22/572546622.db2.gz YSDAZIBLMRYIGZ-VKHMYHEASA-N 0 0 195.148 0.769 10 0 ACAERN CC[C@@H](O)[C@@H](O)CCCCOC 308059931 572546633 /nfs/dbraw/zinc/54/66/33/572546633.db2.gz VZRKMUNLMJTBMJ-BDAKNGLRSA-N 0 0 176.256 0.935 10 0 ACAERN CC(C)[C@@H](O)CCS(C)(=O)=O 53784013 572546704 /nfs/dbraw/zinc/54/67/04/572546704.db2.gz VRSRIRGBFKIEGP-ZETCQYMHSA-N 0 0 180.269 0.438 10 0 ACAERN CCOC(=O)[C@H](O)C[C@H](C)OCC 238305650 572546733 /nfs/dbraw/zinc/54/67/33/572546733.db2.gz WIQXAVROTIUUSQ-JGVFFNPUSA-N 0 0 190.239 0.726 10 0 ACAERN C[C@H](NCc1cnco1)C(=O)N(C)C 84413889 572546755 /nfs/dbraw/zinc/54/67/55/572546755.db2.gz VQTSDRPJHDLCJM-ZETCQYMHSA-N 0 0 197.238 0.241 10 0 ACAERN C[NH2+][C@H](CO)c1cncc(C(=O)[O-])c1 238309588 572546764 /nfs/dbraw/zinc/54/67/64/572546764.db2.gz BMFKWQHXJOYOND-MRVPVSSYSA-N 0 0 196.206 0.033 10 0 ACAERN CC[C@]1(OCCCO)OC[C@H](C)O1 238312884 572546813 /nfs/dbraw/zinc/54/68/13/572546813.db2.gz UKDSSDQAKKCWRW-IUCAKERBSA-N 0 0 190.239 0.885 10 0 ACAERN O=C([O-])[C@@H]1CCCC[N@@H+]1[C@@H]1CCOC1 69624156 572546789 /nfs/dbraw/zinc/54/67/89/572546789.db2.gz NQIDTUDDKLQGAU-BDAKNGLRSA-N 0 0 199.250 0.714 10 0 ACAERN CCn1ccnc1[C@H](O)C(=O)OC 84379233 572546819 /nfs/dbraw/zinc/54/68/19/572546819.db2.gz LZAKWLWGMSRJFV-LURJTMIESA-N 0 0 184.195 0.109 10 0 ACAERN C[NH2+][C@H](CO)c1cccnc1C(=O)[O-] 238308981 572546840 /nfs/dbraw/zinc/54/68/40/572546840.db2.gz QEBKFNBVWYAMLH-SSDOTTSWSA-N 0 0 196.206 0.033 10 0 ACAERN CCCn1nccc1[C@H](O)C(=O)OC 84379037 572546845 /nfs/dbraw/zinc/54/68/45/572546845.db2.gz IKWNLYNJXAGRAF-QMMMGPOBSA-N 0 0 198.222 0.500 10 0 ACAERN CC[C@H](O)CCS(C)(=O)=O 53784375 572546870 /nfs/dbraw/zinc/54/68/70/572546870.db2.gz DUWSZRADWUDHFV-LURJTMIESA-N 0 0 166.242 0.192 10 0 ACAERN CC(C)[N@@H+]1CCN(C)C[C@@H]1C(=O)[O-] 74280422 572546903 /nfs/dbraw/zinc/54/69/03/572546903.db2.gz FIVOCBVKAIXJOX-MRVPVSSYSA-N 0 0 186.255 0.095 10 0 ACAERN CCOC(OCC)C(=O)NC 238310390 572546933 /nfs/dbraw/zinc/54/69/33/572546933.db2.gz VYMQXHKLMDBSDN-UHFFFAOYSA-N 0 0 161.201 0.132 10 0 ACAERN CCO[P@@](=O)([O-])[C@](C)([NH3+])CCO 238310484 572546947 /nfs/dbraw/zinc/54/69/47/572546947.db2.gz PXNCUIVKJXYOPT-LURJTMIESA-N 0 0 197.171 0.266 10 0 ACAERN CC[C@H](O)CCC(=O)N(C)C 238306467 572546989 /nfs/dbraw/zinc/54/69/89/572546989.db2.gz QBXUJGSIYUFRLL-ZETCQYMHSA-N 0 0 159.229 0.626 10 0 ACAERN c1ncc(CNCc2cn[nH]c2)o1 84414366 572546998 /nfs/dbraw/zinc/54/69/98/572546998.db2.gz RMRHOVYBXAYMEK-UHFFFAOYSA-N 0 0 178.195 0.688 10 0 ACAERN C/C=C/OC[C@H]([NH2+]C)C(=O)[O-] 238306290 572547066 /nfs/dbraw/zinc/54/70/66/572547066.db2.gz DQGBLTUHRAFNJJ-YUDCMIJISA-N 0 0 159.185 0.209 10 0 ACAERN COCCC[C@@H](N)C(=O)OC1CC1 713283122 572547120 /nfs/dbraw/zinc/54/71/20/572547120.db2.gz UGOWQMRGWSONOW-MRVPVSSYSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@]1(C(=O)[O-])CC[N@H+](C)C[C@H]1O 251238297 572547198 /nfs/dbraw/zinc/54/71/98/572547198.db2.gz LLIQGLGWLIYUGH-APPZFPTMSA-N 0 0 187.239 0.164 10 0 ACAERN COC(=O)[C@H](O)Cc1cccc(F)c1 84379097 572547202 /nfs/dbraw/zinc/54/72/02/572547202.db2.gz WFPSPCIDOSDZAO-SECBINFHSA-N 0 0 198.193 0.902 10 0 ACAERN CC1(C)C[C@H](O)[C@@H]2COCC[C@H]2O1 251217943 572547235 /nfs/dbraw/zinc/54/72/35/572547235.db2.gz YXUAJLHUQHJUKM-XHNCKOQMSA-N 0 0 186.251 0.951 10 0 ACAERN CC[C@H](O)[C@@H](C)COC(C)=O 238309893 572547250 /nfs/dbraw/zinc/54/72/50/572547250.db2.gz RWQUYONZKXJUDJ-XPUUQOCRSA-N 0 0 160.213 0.957 10 0 ACAERN CCOC(OCC)[C@H](CO)OC 238312816 572547266 /nfs/dbraw/zinc/54/72/66/572547266.db2.gz YJCXFKZWBWMGPO-ZETCQYMHSA-N 0 0 178.228 0.393 10 0 ACAERN CCO[C@@H](C)Cc1nc(N)nc(N)n1 238305863 572547281 /nfs/dbraw/zinc/54/72/81/572547281.db2.gz DEZGJWZGUJDMPK-YFKPBYRVSA-N 0 0 197.242 0.004 10 0 ACAERN CC[C@H](O)[NH2+][C@@H](C(=O)[O-])C(C)C 238309480 572547313 /nfs/dbraw/zinc/54/73/13/572547313.db2.gz BARSDVYINPACSO-NKWVEPMBSA-N 0 0 175.228 0.414 10 0 ACAERN CC[C@@](N)(COC)C(=O)OC1CC1 713281341 572547348 /nfs/dbraw/zinc/54/73/48/572547348.db2.gz AUOFEZZFXKLDKZ-SECBINFHSA-N 0 0 187.239 0.446 10 0 ACAERN COC(=O)[C@@H](O)CCC(F)(F)F 84379220 572547361 /nfs/dbraw/zinc/54/73/61/572547361.db2.gz OTXNJUFXONXCRV-BYPYZUCNSA-N 0 0 186.129 0.863 10 0 ACAERN CC[C@H](O)[NH2+]CCCCCC(=O)[O-] 238309350 572547405 /nfs/dbraw/zinc/54/74/05/572547405.db2.gz SYDKOXZGQQAVOZ-QMMMGPOBSA-N 0 0 189.255 0.949 10 0 ACAERN CCn1cc([C@@H](O)C(=O)OC)cn1 84379032 572547449 /nfs/dbraw/zinc/54/74/49/572547449.db2.gz BUNZKGLXFCGXDI-SSDOTTSWSA-N 0 0 184.195 0.109 10 0 ACAERN COC(=O)[C@H](O)Cc1ccsc1 84379201 572547452 /nfs/dbraw/zinc/54/74/52/572547452.db2.gz DBHWLWXWKRCJJR-SSDOTTSWSA-N 0 0 186.232 0.825 10 0 ACAERN CCCCOC(=O)[C@@H](O)[C@@H](C)O 308060458 572547488 /nfs/dbraw/zinc/54/74/88/572547488.db2.gz WEUQCMMRGWRWKI-RQJHMYQMSA-N 0 0 176.212 0.071 10 0 ACAERN Cc1cnnc(N(CCO)C2CC2)c1 235972167 572547510 /nfs/dbraw/zinc/54/75/10/572547510.db2.gz BBZJRXPVDRQYPH-UHFFFAOYSA-N 0 0 193.250 0.746 10 0 ACAERN CCCn1nccc1[C@@H](O)C(=O)OC 84379038 572547523 /nfs/dbraw/zinc/54/75/23/572547523.db2.gz IKWNLYNJXAGRAF-MRVPVSSYSA-N 0 0 198.222 0.500 10 0 ACAERN CC[C@@H](C)C[C@H](O)C(=O)OC 84379069 572547529 /nfs/dbraw/zinc/54/75/29/572547529.db2.gz HSMFLOVRQHTWQL-RQJHMYQMSA-N 0 0 160.213 0.957 10 0 ACAERN O=C([O-])CC[NH2+]Cc1cnco1 84413735 572547536 /nfs/dbraw/zinc/54/75/36/572547536.db2.gz ZUIOQVPIGQNABK-UHFFFAOYSA-N 0 0 170.168 0.239 10 0 ACAERN CCNC(=O)[C@@H](C)NCc1cnco1 84413891 572547539 /nfs/dbraw/zinc/54/75/39/572547539.db2.gz SAPRNTJFPBBAHR-SSDOTTSWSA-N 0 0 197.238 0.289 10 0 ACAERN CC[C@H](O)[NH2+]CCCC(=O)[O-] 238309333 572547540 /nfs/dbraw/zinc/54/75/40/572547540.db2.gz WUQPDDWOYGAFHG-LURJTMIESA-N 0 0 161.201 0.169 10 0 ACAERN CCCn1ccnc1[C@@H](O)C(=O)OC 84379036 572547553 /nfs/dbraw/zinc/54/75/53/572547553.db2.gz AYQZGZQFXXSINK-SSDOTTSWSA-N 0 0 198.222 0.500 10 0 ACAERN CCCNC(=O)CNCc1cnco1 84413870 572547587 /nfs/dbraw/zinc/54/75/87/572547587.db2.gz FQHPLOAFKMVPIK-UHFFFAOYSA-N 0 0 197.238 0.290 10 0 ACAERN CC[C@H](O)[NH2+][C@H](C(=O)[O-])C(C)C 238309436 572547590 /nfs/dbraw/zinc/54/75/90/572547590.db2.gz BARSDVYINPACSO-BQBZGAKWSA-N 0 0 175.228 0.414 10 0 ACAERN CC[C@@H](C)C[C@@H](O)C(=O)OC 84379071 572547593 /nfs/dbraw/zinc/54/75/93/572547593.db2.gz HSMFLOVRQHTWQL-RNFRBKRXSA-N 0 0 160.213 0.957 10 0 ACAERN CCCn1ccnc1[C@H](O)C(=O)OC 84379035 572547601 /nfs/dbraw/zinc/54/76/01/572547601.db2.gz AYQZGZQFXXSINK-ZETCQYMHSA-N 0 0 198.222 0.500 10 0 ACAERN CS(=O)(=O)CC[C@H](O)C1CC1 53784741 572547698 /nfs/dbraw/zinc/54/76/98/572547698.db2.gz ZYZPYEPLMRRTTQ-ZETCQYMHSA-N 0 0 178.253 0.192 10 0 ACAERN CCO[P@@](=O)([O-])OC(=O)CC[NH3+] 238310111 572547716 /nfs/dbraw/zinc/54/77/16/572547716.db2.gz NIYQIUGHLHADEO-UHFFFAOYSA-N 0 0 197.127 0.015 10 0 ACAERN CCO[C@](C)(O)CCCCO 238306014 572547735 /nfs/dbraw/zinc/54/77/35/572547735.db2.gz DSZNFUQUKQQHEL-QMMMGPOBSA-N 0 0 162.229 0.894 10 0 ACAERN CC[C@H](O)[NH2+]CCCCC(=O)[O-] 238309342 572547750 /nfs/dbraw/zinc/54/77/50/572547750.db2.gz JTRACGUOPXIDFZ-ZETCQYMHSA-N 0 0 175.228 0.559 10 0 ACAERN C=CC(=O)OCCCNC(=O)OC 238312631 572547798 /nfs/dbraw/zinc/54/77/98/572547798.db2.gz BSYMRIIOYSUPBS-UHFFFAOYSA-N 0 0 187.195 0.462 10 0 ACAERN Nc1cc(CN2CC(O)C2)cs1 74283073 572547801 /nfs/dbraw/zinc/54/78/01/572547801.db2.gz DBISMMZGYZBONG-UHFFFAOYSA-N 0 0 184.264 0.507 10 0 ACAERN CC[C@H](O)CCC(=O)N(C)OC 238306476 572547854 /nfs/dbraw/zinc/54/78/54/572547854.db2.gz YFEWCWNQQHXASD-ZETCQYMHSA-N 0 0 175.228 0.557 10 0 ACAERN COC(=O)CC1CC(OC(C)=O)C1 393482183 572547895 /nfs/dbraw/zinc/54/78/95/572547895.db2.gz OSNSNXARKFXRHQ-UHFFFAOYSA-N 0 0 186.207 0.891 10 0 ACAERN CC[C@]1(OCCCO)OC[C@@H](C)O1 238312874 572547880 /nfs/dbraw/zinc/54/78/80/572547880.db2.gz UKDSSDQAKKCWRW-BDAKNGLRSA-N 0 0 190.239 0.885 10 0 ACAERN Cc1coc([C@H](N)[C@@H](O)C(C)C)n1 74283340 572547911 /nfs/dbraw/zinc/54/79/11/572547911.db2.gz BWBXVPWASBQJGV-SFYZADRCSA-N 0 0 184.239 1.000 10 0 ACAERN CCO[P@](=O)([O-])CC1=[NH+]CCN1 238309878 572547942 /nfs/dbraw/zinc/54/79/42/572547942.db2.gz DMVHHJJNEAFVJL-UHFFFAOYSA-N 0 0 192.155 0.210 10 0 ACAERN COC(=O)NCCSC(=O)OC 238312847 572547981 /nfs/dbraw/zinc/54/79/81/572547981.db2.gz NZPKNSQYAOHAOA-UHFFFAOYSA-N 0 0 193.224 0.842 10 0 ACAERN Nc1sccc1CN1CC(O)C1 74283069 572547997 /nfs/dbraw/zinc/54/79/97/572547997.db2.gz IQNRKTUUXSQCHT-UHFFFAOYSA-N 0 0 184.264 0.507 10 0 ACAERN CCO[C@@H](C)OCC(C)(CO)CO 238306311 572548029 /nfs/dbraw/zinc/54/80/29/572548029.db2.gz SNOPHWKKZCAEKW-MRVPVSSYSA-N 0 0 192.255 0.376 10 0 ACAERN Cc1cc([C@H](C)N(O)C(N)=O)on1 74281884 572548030 /nfs/dbraw/zinc/54/80/30/572548030.db2.gz XSAJFJXSTXYCJA-YFKPBYRVSA-N 0 0 185.183 0.814 10 0 ACAERN CC[C@@]1(C(=O)[O-])CC[N@H+](C)C[C@H]1O 251238300 572548047 /nfs/dbraw/zinc/54/80/47/572548047.db2.gz LLIQGLGWLIYUGH-VXNVDRBHSA-N 0 0 187.239 0.164 10 0 ACAERN C[NH2+]C[C@H](O)c1occc1C(=O)[O-] 74281928 572548062 /nfs/dbraw/zinc/54/80/62/572548062.db2.gz ODSIRVKJLVNDDU-LURJTMIESA-N 0 0 185.179 0.231 10 0 ACAERN CCO[P@@](C)(=O)C[NH2+]CC(=O)[O-] 238308891 572548086 /nfs/dbraw/zinc/54/80/86/572548086.db2.gz XVQDGKXBOIPWNM-GFCCVEGCSA-N 0 0 195.155 0.563 10 0 ACAERN Cc1coc([C@@H](N)[C@H](O)C(C)C)n1 74283338 572548114 /nfs/dbraw/zinc/54/81/14/572548114.db2.gz BWBXVPWASBQJGV-JGVFFNPUSA-N 0 0 184.239 1.000 10 0 ACAERN CCOC(OCC)(OCC)C(N)=O 238309452 572548174 /nfs/dbraw/zinc/54/81/74/572548174.db2.gz DNMPOVDSLHADKK-UHFFFAOYSA-N 0 0 191.227 0.235 10 0 ACAERN C[NH2+][C@H](CO)c1ncccc1C(=O)[O-] 238309933 572548221 /nfs/dbraw/zinc/54/82/21/572548221.db2.gz UBXLFYODYTUXAT-SSDOTTSWSA-N 0 0 196.206 0.033 10 0 ACAERN Nc1ncn(COCC2CC2)n1 236388345 572548225 /nfs/dbraw/zinc/54/82/25/572548225.db2.gz IGFRIUWTBWQIOG-UHFFFAOYSA-N 0 0 168.200 0.244 10 0 ACAERN CCO[C@]1(C)CN(CCO)CCO1 238306447 572548228 /nfs/dbraw/zinc/54/82/28/572548228.db2.gz PTPBNGCMTVQTGD-VIFPVBQESA-N 0 0 189.255 0.064 10 0 ACAERN O=Cc1n[nH]c2cc3ccccc3n12 74281815 572548235 /nfs/dbraw/zinc/54/82/35/572548235.db2.gz XEJFWNAKYWUXMB-UHFFFAOYSA-N 0 0 185.186 0.984 10 0 ACAERN O=C([O-])[C@H]1CCCC[N@@H+]1[C@@H]1CCOC1 69624159 572548255 /nfs/dbraw/zinc/54/82/55/572548255.db2.gz NQIDTUDDKLQGAU-RKDXNWHRSA-N 0 0 199.250 0.714 10 0 ACAERN COC(=O)NCCO[P@H](=O)OC 238312831 572548272 /nfs/dbraw/zinc/54/82/72/572548272.db2.gz NWQIYDLFSUQUOJ-UHFFFAOYSA-N 0 0 197.127 0.395 10 0 ACAERN COC[C@@H](O)C[C@H]1CCCO1 53786188 572548278 /nfs/dbraw/zinc/54/82/78/572548278.db2.gz ACKABYMINQPNHT-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN CC[C@@H](O)[C@H](O)CCCCOC 308059934 572548280 /nfs/dbraw/zinc/54/82/80/572548280.db2.gz VZRKMUNLMJTBMJ-RKDXNWHRSA-N 0 0 176.256 0.935 10 0 ACAERN Cc1cnc([C@H](C)N(O)C(N)=O)o1 74281891 572548290 /nfs/dbraw/zinc/54/82/90/572548290.db2.gz QSKYKWMQRYHQPJ-YFKPBYRVSA-N 0 0 185.183 0.814 10 0 ACAERN CCC[N@H+](CC(=O)[O-])[C@@H]1CCOC1 69624270 572548324 /nfs/dbraw/zinc/54/83/24/572548324.db2.gz ZHZAPBSHNXREOC-MRVPVSSYSA-N 0 0 187.239 0.572 10 0 ACAERN CCOC(NC(C)=O)OCC 238309305 572548339 /nfs/dbraw/zinc/54/83/39/572548339.db2.gz KGHRPNRYGCXJRH-UHFFFAOYSA-N 0 0 161.201 0.479 10 0 ACAERN COCC[C@H](O)COC 53786155 572548341 /nfs/dbraw/zinc/54/83/41/572548341.db2.gz KTEMBPQVATVIDV-LURJTMIESA-N 0 0 134.175 0.030 10 0 ACAERN CC[C@H](O)[C@H](C(C)=O)C(=O)OC 238312666 572548343 /nfs/dbraw/zinc/54/83/43/572548343.db2.gz TWMQFRYYRHAISD-BQBZGAKWSA-N 0 0 174.196 0.136 10 0 ACAERN c1nc(CNCc2cnco2)c[nH]1 84415560 572548344 /nfs/dbraw/zinc/54/83/44/572548344.db2.gz SQHIBJKOUOJULW-UHFFFAOYSA-N 0 0 178.195 0.688 10 0 ACAERN CC[C@H](O)[NH2+][C@@H](CC(C)C)C(=O)[O-] 238309442 572548358 /nfs/dbraw/zinc/54/83/58/572548358.db2.gz JDJNRQKXAKIBGT-YUMQZZPRSA-N 0 0 189.255 0.804 10 0 ACAERN O=C([O-])[C@@H]1[C@H]2C[N@@H+](C3CC3)C[C@H]21 251214586 572548456 /nfs/dbraw/zinc/54/84/56/572548456.db2.gz LQMGZASAOHPHQX-JIGDXULJSA-N 0 0 167.208 0.411 10 0 ACAERN COC[C@H](O)C[C@H]1CCCO1 53786187 572548543 /nfs/dbraw/zinc/54/85/43/572548543.db2.gz ACKABYMINQPNHT-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN CCO[C@](C)(CC)[C@@H](N)C(=O)OC 238305873 572548631 /nfs/dbraw/zinc/54/86/31/572548631.db2.gz QWPRLONCYOUTNI-IONNQARKSA-N 0 0 189.255 0.692 10 0 ACAERN CC[C@H](O)[NH2+][C@H](CC(C)C)C(=O)[O-] 238309486 572548700 /nfs/dbraw/zinc/54/87/00/572548700.db2.gz JDJNRQKXAKIBGT-SFYZADRCSA-N 0 0 189.255 0.804 10 0 ACAERN OCCS[C@H]1CCOC1 69624322 572548726 /nfs/dbraw/zinc/54/87/26/572548726.db2.gz MXJRVIMKGQLDMX-LURJTMIESA-N 0 0 148.227 0.501 10 0 ACAERN Cc1cnc([C@@H](C)N(O)C(N)=O)o1 74281887 572548792 /nfs/dbraw/zinc/54/87/92/572548792.db2.gz QSKYKWMQRYHQPJ-RXMQYKEDSA-N 0 0 185.183 0.814 10 0 ACAERN CCO[C@](C)(CC)[C@H](N)C(=O)OC 238305894 572548810 /nfs/dbraw/zinc/54/88/10/572548810.db2.gz QWPRLONCYOUTNI-VXNVDRBHSA-N 0 0 189.255 0.692 10 0 ACAERN C[NH2+]C[C@@H](O)c1occc1C(=O)[O-] 74281930 572548850 /nfs/dbraw/zinc/54/88/50/572548850.db2.gz ODSIRVKJLVNDDU-ZCFIWIBFSA-N 0 0 185.179 0.231 10 0 ACAERN CCCC(=O)C[C@H]([NH3+])C(=O)[O-] 84427327 572548877 /nfs/dbraw/zinc/54/88/77/572548877.db2.gz OIPHZVSWBNACEQ-LURJTMIESA-N 0 0 159.185 0.158 10 0 ACAERN CO[C@@H]1CCC[C@@]2(C1)NCCNC2=O 234763373 572548884 /nfs/dbraw/zinc/54/88/84/572548884.db2.gz JDDDLDBTUHJMLT-SCZZXKLOSA-N 0 0 198.266 0.034 10 0 ACAERN O=C1CCc2cc(O)cc(CO)c2C1 714023185 572548914 /nfs/dbraw/zinc/54/89/14/572548914.db2.gz BPUHSPCSURDXTI-UHFFFAOYSA-N 0 0 192.214 0.942 10 0 ACAERN COCC[C@@H](O)COC 53786156 572548931 /nfs/dbraw/zinc/54/89/31/572548931.db2.gz KTEMBPQVATVIDV-ZCFIWIBFSA-N 0 0 134.175 0.030 10 0 ACAERN C=CC(=O)N(CCO)[C@@H](C)CC 308060466 572548983 /nfs/dbraw/zinc/54/89/83/572548983.db2.gz WFBIWUMFZAGGDM-QMMMGPOBSA-N 0 0 171.240 0.792 10 0 ACAERN CC[C@H](C)C(=O)CN1C(=O)CCC1=O 87536284 572551972 /nfs/dbraw/zinc/55/19/72/572551972.db2.gz NAYBLDKNHKUTOT-ZETCQYMHSA-N 0 0 197.234 0.751 10 0 ACAERN CC[C@]1(OCCO)OC[C@H](C)O1 238312931 572549037 /nfs/dbraw/zinc/54/90/37/572549037.db2.gz PBFWHZMGNRRFQL-YUMQZZPRSA-N 0 0 176.212 0.494 10 0 ACAERN CCOC(=O)[C@@H](C)NCc1cnco1 84414612 572549164 /nfs/dbraw/zinc/54/91/64/572549164.db2.gz NXJYTFVIEPHBLK-SSDOTTSWSA-N 0 0 198.222 0.716 10 0 ACAERN CNN(C)C[C@H](O)c1ccccc1 238306468 572549113 /nfs/dbraw/zinc/54/91/13/572549113.db2.gz LHYPDZQOQSPEEB-JTQLQIEISA-N 0 0 180.251 0.786 10 0 ACAERN CCOC(=O)[C@@H](O)C[C@H](C)OCC 238305780 572549138 /nfs/dbraw/zinc/54/91/38/572549138.db2.gz WIQXAVROTIUUSQ-YUMQZZPRSA-N 0 0 190.239 0.726 10 0 ACAERN CCO[C@@H](C)OCCC(CO)CO 238306352 572549142 /nfs/dbraw/zinc/54/91/42/572549142.db2.gz ADLVQOUTDJSEIL-MRVPVSSYSA-N 0 0 192.255 0.376 10 0 ACAERN COC[C@H](O)C[C@@H]1CCCO1 53786185 572549187 /nfs/dbraw/zinc/54/91/87/572549187.db2.gz ACKABYMINQPNHT-SFYZADRCSA-N 0 0 160.213 0.563 10 0 ACAERN CC(C)C[C@H]([NH2+]C1CNC1)C(=O)[O-] 84418610 572549209 /nfs/dbraw/zinc/54/92/09/572549209.db2.gz DZOWRTZWIJQIHJ-QMMMGPOBSA-N 0 0 186.255 0.047 10 0 ACAERN Nc1ccc(CN2CC(O)C2)s1 74283075 572549299 /nfs/dbraw/zinc/54/92/99/572549299.db2.gz WINJOALOIYQILH-UHFFFAOYSA-N 0 0 184.264 0.507 10 0 ACAERN Cc1coc([C@@H](N)[C@@H](O)C(C)C)n1 74283341 572549403 /nfs/dbraw/zinc/54/94/03/572549403.db2.gz BWBXVPWASBQJGV-YUMQZZPRSA-N 0 0 184.239 1.000 10 0 ACAERN Nc1csc(CN2CC(O)C2)c1 74283078 572549422 /nfs/dbraw/zinc/54/94/22/572549422.db2.gz RXKVAHDSANDTRO-UHFFFAOYSA-N 0 0 184.264 0.507 10 0 ACAERN CCCCOC(=O)[C@@H](O)[C@H](C)O 308060457 572549428 /nfs/dbraw/zinc/54/94/28/572549428.db2.gz WEUQCMMRGWRWKI-BQBZGAKWSA-N 0 0 176.212 0.071 10 0 ACAERN CS(=O)(=O)CC[C@@H](O)C1CC1 53784742 572549461 /nfs/dbraw/zinc/54/94/61/572549461.db2.gz ZYZPYEPLMRRTTQ-SSDOTTSWSA-N 0 0 178.253 0.192 10 0 ACAERN CO[C@H](C)CNc1nnc(N)o1 234763453 572549480 /nfs/dbraw/zinc/54/94/80/572549480.db2.gz PZRUVYVZLXZTKY-SCSAIBSYSA-N 0 0 172.188 0.099 10 0 ACAERN CC1(C)C[C@H](O)[C@H]2COCC[C@H]2O1 251217937 572549485 /nfs/dbraw/zinc/54/94/85/572549485.db2.gz YXUAJLHUQHJUKM-HRDYMLBCSA-N 0 0 186.251 0.951 10 0 ACAERN Cc1cc([C@@H](C)N(O)C(N)=O)on1 74281879 572549538 /nfs/dbraw/zinc/54/95/38/572549538.db2.gz XSAJFJXSTXYCJA-RXMQYKEDSA-N 0 0 185.183 0.814 10 0 ACAERN COC(=O)[C@@H](C)NCc1cnco1 84414603 572549574 /nfs/dbraw/zinc/54/95/74/572549574.db2.gz SAVJGSWZQBCESC-ZCFIWIBFSA-N 0 0 184.195 0.326 10 0 ACAERN Cc1oncc1[C@@H](C)N(O)C(N)=O 74281894 572549588 /nfs/dbraw/zinc/54/95/88/572549588.db2.gz DBWPSMXHYPHTIM-SCSAIBSYSA-N 0 0 185.183 0.814 10 0 ACAERN CC[C@H](O)[C@@H](O)[C@@H](O)c1ccccc1 238311318 572549607 /nfs/dbraw/zinc/54/96/07/572549607.db2.gz SVLFMXCERHAUAW-GARJFASQSA-N 0 0 196.246 0.852 10 0 ACAERN Cc1n[nH]cc1CNCc1cnco1 84414372 572549621 /nfs/dbraw/zinc/54/96/21/572549621.db2.gz OHFDNGSTMFAWFN-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN Cc1coc([C@H](N)[C@H](O)C(C)C)n1 74283336 572549628 /nfs/dbraw/zinc/54/96/28/572549628.db2.gz BWBXVPWASBQJGV-HTQZYQBOSA-N 0 0 184.239 1.000 10 0 ACAERN COCCc1noc(C2CC(O)C2)n1 84421277 572549680 /nfs/dbraw/zinc/54/96/80/572549680.db2.gz GIEKYLLWTOTBRZ-UHFFFAOYSA-N 0 0 198.222 0.497 10 0 ACAERN Cn1nccc1CNCc1cnco1 84415134 572549698 /nfs/dbraw/zinc/54/96/98/572549698.db2.gz DWKDUGSDKNNRPA-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN COC(=O)C1=NO[C@@H](CCCO)C1 238312399 572549705 /nfs/dbraw/zinc/54/97/05/572549705.db2.gz PNVAAAKPEZHIGH-LURJTMIESA-N 0 0 187.195 0.077 10 0 ACAERN CC[C@H](COC(C)=O)NC(C)=O 238311287 572549750 /nfs/dbraw/zinc/54/97/50/572549750.db2.gz JLBFYFXTTKSEEV-MRVPVSSYSA-N 0 0 173.212 0.464 10 0 ACAERN CCOC(OCC)[C@@](C)(O)CO 238312389 572549777 /nfs/dbraw/zinc/54/97/77/572549777.db2.gz OFLCAGPBAIVISN-QMMMGPOBSA-N 0 0 178.228 0.129 10 0 ACAERN C[C@H](CO)CC[C@H](O)CCO 208101437 572549857 /nfs/dbraw/zinc/54/98/57/572549857.db2.gz NZSPDKQOYTYXFS-YUMQZZPRSA-N 0 0 162.229 0.138 10 0 ACAERN CCOC(OCC)[C@@H](O)[C@H](O)CC 238312218 572549906 /nfs/dbraw/zinc/54/99/06/572549906.db2.gz JWCVQLVDKJBQOD-SFYZADRCSA-N 0 0 192.255 0.517 10 0 ACAERN CCO[P@](C)(=O)C[C@H](O)[C@@H](C)O 238312188 572549921 /nfs/dbraw/zinc/54/99/21/572549921.db2.gz SOOMUZPWWJWGMC-LTMDPNIMSA-N 0 0 196.183 0.673 10 0 ACAERN CSCCC(=O)NC1CC(O)C1 84423308 572549935 /nfs/dbraw/zinc/54/99/35/572549935.db2.gz JCQOPYGBQUUFHM-UHFFFAOYSA-N 0 0 189.280 0.379 10 0 ACAERN COC[C@@H](O)C[C@@H]1CCCO1 53786186 572549950 /nfs/dbraw/zinc/54/99/50/572549950.db2.gz ACKABYMINQPNHT-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN CC(C)(NCc1cnco1)C(N)=O 84414474 572549978 /nfs/dbraw/zinc/54/99/78/572549978.db2.gz WVLAKAPWHXGEQW-UHFFFAOYSA-N 0 0 183.211 0.028 10 0 ACAERN CC(C)C[C@@H]([NH2+]C1CNC1)C(=O)[O-] 84418611 572549988 /nfs/dbraw/zinc/54/99/88/572549988.db2.gz DZOWRTZWIJQIHJ-MRVPVSSYSA-N 0 0 186.255 0.047 10 0 ACAERN C/C=C\C1[C@H](CO)[C@H]1CO 307803752 572550001 /nfs/dbraw/zinc/55/00/01/572550001.db2.gz AQASHYLZDGNBKO-YWUCGTOHSA-N 0 0 142.198 0.409 10 0 ACAERN c1cc(CNCc2cnco2)n[nH]1 84414514 572550094 /nfs/dbraw/zinc/55/00/94/572550094.db2.gz KOPKOFXSPAXSEY-UHFFFAOYSA-N 0 0 178.195 0.688 10 0 ACAERN CC[C@H](O)[C@H](O)[C@@H](O)c1ccccc1 238314535 572550141 /nfs/dbraw/zinc/55/01/41/572550141.db2.gz SVLFMXCERHAUAW-DCAQKATOSA-N 0 0 196.246 0.852 10 0 ACAERN CC(F)(F)CCc1nnc(N)n1N 714024533 572550162 /nfs/dbraw/zinc/55/01/62/572550162.db2.gz DELULKNLCVQNTB-UHFFFAOYSA-N 0 0 191.185 0.162 10 0 ACAERN Cn1ccnc1CNCc1cnco1 84415127 572550200 /nfs/dbraw/zinc/55/02/00/572550200.db2.gz UKBUUVYPNBZTCB-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN O[C@@H](c1ccncn1)[C@H]1CCOC1 69638573 572552466 /nfs/dbraw/zinc/55/24/66/572552466.db2.gz OIRKVRCFRBJJRK-IONNQARKSA-N 0 0 180.207 0.547 10 0 ACAERN CCO[P@](C)(=O)C[NH2+]CC(=O)[O-] 238312064 572550213 /nfs/dbraw/zinc/55/02/13/572550213.db2.gz XVQDGKXBOIPWNM-LBPRGKRZSA-N 0 0 195.155 0.563 10 0 ACAERN N[C@@H](c1ccncn1)c1cnccn1 69639137 572550276 /nfs/dbraw/zinc/55/02/76/572550276.db2.gz CGTIINJIGNIHFP-VIFPVBQESA-N 0 0 187.206 0.315 10 0 ACAERN N[C@H](c1ccncn1)c1cnccn1 69639139 572550308 /nfs/dbraw/zinc/55/03/08/572550308.db2.gz CGTIINJIGNIHFP-SECBINFHSA-N 0 0 187.206 0.315 10 0 ACAERN CC[C@H](O)[C@H](CC(C)=O)C(C)=O 238313624 572550310 /nfs/dbraw/zinc/55/03/10/572550310.db2.gz YSYIKHKVBDKJLM-BDAKNGLRSA-N 0 0 172.224 0.942 10 0 ACAERN CCOC(=O)[C@H](C)NCc1cnco1 84414613 572550357 /nfs/dbraw/zinc/55/03/57/572550357.db2.gz NXJYTFVIEPHBLK-ZETCQYMHSA-N 0 0 198.222 0.716 10 0 ACAERN C[C@@H](O)c1cnn([C@@H]2CCOC2)c1 69625106 572550404 /nfs/dbraw/zinc/55/04/04/572550404.db2.gz HPBHENBMNKHXRE-VXNVDRBHSA-N 0 0 182.223 0.898 10 0 ACAERN CC[C@@H](C)C(=O)CN1CCN(C)C1=O 87536433 572550427 /nfs/dbraw/zinc/55/04/27/572550427.db2.gz IBPXNFNCMGOOHF-MRVPVSSYSA-N 0 0 198.266 0.969 10 0 ACAERN CN(CCO)c1ccccc1C(N)=O 238313798 572550460 /nfs/dbraw/zinc/55/04/60/572550460.db2.gz CJYCFPHFVMWIBV-UHFFFAOYSA-N 0 0 194.234 0.214 10 0 ACAERN C/C=C\COC(=O)[C@@H](C)O 307803754 572550526 /nfs/dbraw/zinc/55/05/26/572550526.db2.gz LVQNETYCSPTNBN-KGJQDRRLSA-N 0 0 144.170 0.487 10 0 ACAERN CCO[P@](C)(=O)CCC(N)=O 238311976 572550654 /nfs/dbraw/zinc/55/06/54/572550654.db2.gz JBHMCBZHSTZUSJ-NSHDSACASA-N 0 0 179.156 0.806 10 0 ACAERN CCOC(OCC)[C@@H](O)[C@@H](O)CC 238312128 572550750 /nfs/dbraw/zinc/55/07/50/572550750.db2.gz JWCVQLVDKJBQOD-YUMQZZPRSA-N 0 0 192.255 0.517 10 0 ACAERN CN(CCO)[C@H](O)c1ccccc1 238313096 572550762 /nfs/dbraw/zinc/55/07/62/572550762.db2.gz FCFQWTQZBDDBEC-SNVBAGLBSA-N 0 0 181.235 0.602 10 0 ACAERN C[C@@H](CO)CC[C@@H](O)CCO 208101520 572550777 /nfs/dbraw/zinc/55/07/77/572550777.db2.gz NZSPDKQOYTYXFS-HTQZYQBOSA-N 0 0 162.229 0.138 10 0 ACAERN CC[C@H](C)C(=O)CN1C(=O)CNC1=O 87536331 572550788 /nfs/dbraw/zinc/55/07/88/572550788.db2.gz KUYPWKMIPGWIMP-LURJTMIESA-N 0 0 198.222 0.153 10 0 ACAERN CC[C@@H](C)C(=O)CN(C)CC(N)=O 87535637 572550795 /nfs/dbraw/zinc/55/07/95/572550795.db2.gz KSASPKNCGHNKRJ-SSDOTTSWSA-N 0 0 186.255 0.019 10 0 ACAERN CN(C)c1ccc(CO)cc1CCO 238312419 572550834 /nfs/dbraw/zinc/55/08/34/572550834.db2.gz OBBDFOMVOMOLNW-UHFFFAOYSA-N 0 0 195.262 0.780 10 0 ACAERN Cn1ccnc1[C@H](O)c1ccncn1 69638611 572550855 /nfs/dbraw/zinc/55/08/55/572550855.db2.gz SJIGSLZDCKCZTP-MRVPVSSYSA-N 0 0 190.206 0.292 10 0 ACAERN COCc1nc(C)c(C(=O)CN)o1 74283969 572550878 /nfs/dbraw/zinc/55/08/78/572550878.db2.gz SUNRBDYPXVPNRQ-UHFFFAOYSA-N 0 0 184.195 0.271 10 0 ACAERN CC[C@@H](C)C(=O)CN(C)CCO 87535683 572550923 /nfs/dbraw/zinc/55/09/23/572550923.db2.gz VSUGLGZHMRRWKC-MRVPVSSYSA-N 0 0 173.256 0.526 10 0 ACAERN Cn1ccnc1[C@@H](O)c1ccncn1 69638612 572550938 /nfs/dbraw/zinc/55/09/38/572550938.db2.gz SJIGSLZDCKCZTP-QMMMGPOBSA-N 0 0 190.206 0.292 10 0 ACAERN O[C@H](c1ccncn1)[C@@H]1CCOC1 69638571 572551028 /nfs/dbraw/zinc/55/10/28/572551028.db2.gz OIRKVRCFRBJJRK-APPZFPTMSA-N 0 0 180.207 0.547 10 0 ACAERN C[C@H](O)c1cnn([C@@H]2CCOC2)c1 69625102 572551024 /nfs/dbraw/zinc/55/10/24/572551024.db2.gz HPBHENBMNKHXRE-IONNQARKSA-N 0 0 182.223 0.898 10 0 ACAERN CCOC(OCC)[C@H](O)[C@H](O)CC 238313370 572551037 /nfs/dbraw/zinc/55/10/37/572551037.db2.gz JWCVQLVDKJBQOD-HTQZYQBOSA-N 0 0 192.255 0.517 10 0 ACAERN O[C@H](c1ccncn1)[C@H]1CCOC1 69638574 572552793 /nfs/dbraw/zinc/55/27/93/572552793.db2.gz OIRKVRCFRBJJRK-CBAPKCEASA-N 0 0 180.207 0.547 10 0 ACAERN CCOC(OCC)[C@H](O)CC(C)=O 238313189 572551135 /nfs/dbraw/zinc/55/11/35/572551135.db2.gz OXMAEKSLHIGNBW-MRVPVSSYSA-N 0 0 190.239 0.726 10 0 ACAERN Cc1noc(CNCc2cnco2)n1 84414391 572551150 /nfs/dbraw/zinc/55/11/50/572551150.db2.gz SFUJDYZYICRWGZ-UHFFFAOYSA-N 0 0 194.194 0.656 10 0 ACAERN CCOC(OCC)[C@@H]([NH2+]C)C(=O)[O-] 238311905 572551169 /nfs/dbraw/zinc/55/11/69/572551169.db2.gz QXZRBMBDLGIMPS-LURJTMIESA-N 0 0 191.227 0.058 10 0 ACAERN CC[C@H](O)[C@H](O)[C@@H](C)OC(C)=O 238314484 572551179 /nfs/dbraw/zinc/55/11/79/572551179.db2.gz CXJVCOWTVUBGIN-MHSYXAOVSA-N 0 0 176.212 0.070 10 0 ACAERN Cc1cnn(Cc2ccncn2)c1N 69638049 572551201 /nfs/dbraw/zinc/55/12/01/572551201.db2.gz JOYMQADVOXWXAF-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN C[C@H](O)c1cnn([C@H]2CCOC2)c1 69625109 572551236 /nfs/dbraw/zinc/55/12/36/572551236.db2.gz HPBHENBMNKHXRE-CBAPKCEASA-N 0 0 182.223 0.898 10 0 ACAERN CC[C@H](C)C(=O)CN(C)CCO 87535685 572551259 /nfs/dbraw/zinc/55/12/59/572551259.db2.gz VSUGLGZHMRRWKC-QMMMGPOBSA-N 0 0 173.256 0.526 10 0 ACAERN CCOC(OCC)[C@H](C)NC(C)=O 238312593 572551361 /nfs/dbraw/zinc/55/13/61/572551361.db2.gz JLOBAVXBFJIGLZ-ZETCQYMHSA-N 0 0 189.255 0.910 10 0 ACAERN CCOC(OCC)[C@](C)(O)CO 238313528 572551371 /nfs/dbraw/zinc/55/13/71/572551371.db2.gz OFLCAGPBAIVISN-MRVPVSSYSA-N 0 0 178.228 0.129 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]C1CC(O)C1 84422076 572551372 /nfs/dbraw/zinc/55/13/72/572551372.db2.gz DHCZLPPXPKZHDN-JECWYVHBSA-N 0 0 187.239 0.353 10 0 ACAERN CC[C@@H](C)C(=O)CN1CCNC(=O)C1 87535605 572551408 /nfs/dbraw/zinc/55/14/08/572551408.db2.gz DXFQNPMTGWUQOY-MRVPVSSYSA-N 0 0 198.266 0.033 10 0 ACAERN CCCC(=O)C[C@@H]([NH3+])C(=O)[O-] 84427328 572551457 /nfs/dbraw/zinc/55/14/57/572551457.db2.gz OIPHZVSWBNACEQ-ZCFIWIBFSA-N 0 0 159.185 0.158 10 0 ACAERN CC[C@@H](C)C(=O)Cn1cncn1 87536250 572551466 /nfs/dbraw/zinc/55/14/66/572551466.db2.gz QXIDYRWWTNFSER-SSDOTTSWSA-N 0 0 167.212 0.893 10 0 ACAERN OCc1ccnc(-c2ccncn2)n1 69639990 572551486 /nfs/dbraw/zinc/55/14/86/572551486.db2.gz LCLLJKBLWNFVGZ-UHFFFAOYSA-N 0 0 188.190 0.426 10 0 ACAERN CC[C@H](O)[C@@H](N)C(=O)OC(C)(C)C 238310898 572551494 /nfs/dbraw/zinc/55/14/94/572551494.db2.gz CGNSPSAUIZEDAM-NKWVEPMBSA-N 0 0 189.255 0.426 10 0 ACAERN C/C=C\[C@@H](O)COCC 307802687 572551601 /nfs/dbraw/zinc/55/16/01/572551601.db2.gz IMTZOUZMBINKTI-YSCPKTQFSA-N 0 0 130.187 0.960 10 0 ACAERN Cn1cc(CNCc2cnco2)cn1 84414525 572551610 /nfs/dbraw/zinc/55/16/10/572551610.db2.gz XSCPRTCCKCOJTL-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN CC=CC(=O)NC(=S)NCC 307802921 572551612 /nfs/dbraw/zinc/55/16/12/572551612.db2.gz RFPIATLIXAKXST-HYXAFXHYSA-N 0 0 172.253 0.573 10 0 ACAERN Cn1ccnc1C(=O)c1ccncn1 69639015 572551628 /nfs/dbraw/zinc/55/16/28/572551628.db2.gz NIOXBKPKEUXZFJ-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN CCO[P@](C)(=O)C[C@@H](O)[C@@H](C)O 238312131 572551651 /nfs/dbraw/zinc/55/16/51/572551651.db2.gz SOOMUZPWWJWGMC-QHMRUWFYSA-N 0 0 196.183 0.673 10 0 ACAERN CC[C@H](O)[C@@H](C[C@@H](C)O)C(C)=O 238310637 572551664 /nfs/dbraw/zinc/55/16/64/572551664.db2.gz VJVCZHLHVGDWRL-YEPSODPASA-N 0 0 174.240 0.733 10 0 ACAERN COC(=O)NCCCCC(=O)CO 238312440 572551686 /nfs/dbraw/zinc/55/16/86/572551686.db2.gz QIVIQYQDFSBGOZ-UHFFFAOYSA-N 0 0 189.211 0.074 10 0 ACAERN CC[C@H](C)C(=O)CN1CCOCC1 87535157 572551698 /nfs/dbraw/zinc/55/16/98/572551698.db2.gz HMMZJDPNGQKFJR-VIFPVBQESA-N 0 0 185.267 0.934 10 0 ACAERN CCOC(OCC)[C@@H](O)CC(C)=O 238311965 572551712 /nfs/dbraw/zinc/55/17/12/572551712.db2.gz OXMAEKSLHIGNBW-QMMMGPOBSA-N 0 0 190.239 0.726 10 0 ACAERN CCOC(OCC)[C@@H](CO)OC 238311448 572551732 /nfs/dbraw/zinc/55/17/32/572551732.db2.gz YJCXFKZWBWMGPO-SSDOTTSWSA-N 0 0 178.228 0.393 10 0 ACAERN CN[C@H](C(N)=O)[C@@H](F)c1ccccc1 238314696 572551741 /nfs/dbraw/zinc/55/17/41/572551741.db2.gz GVDSLHAZUCXGLB-IUCAKERBSA-N 0 0 196.225 0.771 10 0 ACAERN Cc1cc(/C=C\C(N)=O)sn1 307802752 572551768 /nfs/dbraw/zinc/55/17/68/572551768.db2.gz QYLXUKRGVZLTEU-IHWYPQMZSA-N 0 0 168.221 0.950 10 0 ACAERN OCc1cnc(-c2ccncn2)nc1 69639992 572551780 /nfs/dbraw/zinc/55/17/80/572551780.db2.gz PBEISZXWNUGVGZ-UHFFFAOYSA-N 0 0 188.190 0.426 10 0 ACAERN CC[C@@H](C)C(=O)CN1C(=O)CNC1=O 87536329 572551799 /nfs/dbraw/zinc/55/17/99/572551799.db2.gz KUYPWKMIPGWIMP-ZCFIWIBFSA-N 0 0 198.222 0.153 10 0 ACAERN c1c[nH]c(CNCc2cnco2)n1 84415351 572551838 /nfs/dbraw/zinc/55/18/38/572551838.db2.gz LSKHRHKKWANSKI-UHFFFAOYSA-N 0 0 178.195 0.688 10 0 ACAERN CC[C@H](O)[C@@H](O)[C@@H](C)OC(C)=O 238311281 572551841 /nfs/dbraw/zinc/55/18/41/572551841.db2.gz CXJVCOWTVUBGIN-DTLFHODZSA-N 0 0 176.212 0.070 10 0 ACAERN CCOC(OCC)[C@@H](C)NC(C)=O 238311139 572551875 /nfs/dbraw/zinc/55/18/75/572551875.db2.gz JLOBAVXBFJIGLZ-SSDOTTSWSA-N 0 0 189.255 0.910 10 0 ACAERN C/C=C\[C@H](O)[C@@H](CC)CO 307803723 572551893 /nfs/dbraw/zinc/55/18/93/572551893.db2.gz LTYHUSKOBYPZCM-AEDVTNKESA-N 0 0 144.214 0.942 10 0 ACAERN CN[C@@H](c1cnnn1C)C(F)F 234467984 572551936 /nfs/dbraw/zinc/55/19/36/572551936.db2.gz IZCPWDOKJWRHJL-YFKPBYRVSA-N 0 0 176.170 0.341 10 0 ACAERN CCOC(OCC)C(C)(CO)CO 238310616 572551948 /nfs/dbraw/zinc/55/19/48/572551948.db2.gz JVYAQOILOFBOMV-UHFFFAOYSA-N 0 0 192.255 0.376 10 0 ACAERN C[C@H](O)/C=C\[S@@](C)=O 307801169 572551955 /nfs/dbraw/zinc/55/19/55/572551955.db2.gz BGULHYSYHYGRRY-NUOYKIRNSA-N 0 0 134.200 0.259 10 0 ACAERN O[C@H](c1ccncn1)c1cnccn1 69638673 572551956 /nfs/dbraw/zinc/55/19/56/572551956.db2.gz RKELREDTBYCOQY-SECBINFHSA-N 0 0 188.190 0.348 10 0 ACAERN CC[C@H](O)[C@@H]1C[C@@H](OC)O[C@@H]1OC 238311980 572552023 /nfs/dbraw/zinc/55/20/23/572552023.db2.gz MQBMTZBPDVIFKD-JBDRJPRFSA-N 0 0 190.239 0.739 10 0 ACAERN OC1CC(CNCC(F)(F)F)C1 84421203 572552059 /nfs/dbraw/zinc/55/20/59/572552059.db2.gz CYYGZAYESLZHQI-UHFFFAOYSA-N 0 0 183.173 0.909 10 0 ACAERN O[C@@H](c1cncnc1)c1ccncn1 69638741 572552060 /nfs/dbraw/zinc/55/20/60/572552060.db2.gz ZUQOAHHNQGCRGR-VIFPVBQESA-N 0 0 188.190 0.348 10 0 ACAERN COC(=O)C1=NO[C@H](CCCO)C1 238312470 572552106 /nfs/dbraw/zinc/55/21/06/572552106.db2.gz PNVAAAKPEZHIGH-ZCFIWIBFSA-N 0 0 187.195 0.077 10 0 ACAERN CCOCc1noc(C2CC(O)C2)n1 84421397 572552112 /nfs/dbraw/zinc/55/21/12/572552112.db2.gz MRKNTWJFHAGAGB-UHFFFAOYSA-N 0 0 198.222 0.844 10 0 ACAERN CC[C@H](C)C(=O)CN1CCN(C)C1=O 87536435 572552114 /nfs/dbraw/zinc/55/21/14/572552114.db2.gz IBPXNFNCMGOOHF-QMMMGPOBSA-N 0 0 198.266 0.969 10 0 ACAERN COC(=O)NC[C@](C)(F)C(=O)OC 238314299 572552127 /nfs/dbraw/zinc/55/21/27/572552127.db2.gz DSDSHGOQMBBSJY-ZETCQYMHSA-N 0 0 193.174 0.244 10 0 ACAERN CC[C@@H](C)C(=O)CN1C(=O)CCC1=O 87536282 572552151 /nfs/dbraw/zinc/55/21/51/572552151.db2.gz NAYBLDKNHKUTOT-SSDOTTSWSA-N 0 0 197.234 0.751 10 0 ACAERN CCOC(OCC)[C@@H](F)CO 238311691 572552186 /nfs/dbraw/zinc/55/21/86/572552186.db2.gz XGUGLQHRTRFURS-LURJTMIESA-N 0 0 166.192 0.716 10 0 ACAERN C/C=C\[C@H](O)[C@H](CC)CO 307803726 572552190 /nfs/dbraw/zinc/55/21/90/572552190.db2.gz LTYHUSKOBYPZCM-RGEPLVOSSA-N 0 0 144.214 0.942 10 0 ACAERN C[C@@H](O)c1cnn([C@H]2CCOC2)c1 69625111 572552228 /nfs/dbraw/zinc/55/22/28/572552228.db2.gz HPBHENBMNKHXRE-APPZFPTMSA-N 0 0 182.223 0.898 10 0 ACAERN NC(=O)c1ccc(-c2cc[nH]n2)nc1 714025555 572552239 /nfs/dbraw/zinc/55/22/39/572552239.db2.gz IVHOBZSEGAHPLC-UHFFFAOYSA-N 0 0 188.190 0.571 10 0 ACAERN C[C@H](O)/C=C\[S@](C)=O 307801167 572552244 /nfs/dbraw/zinc/55/22/44/572552244.db2.gz BGULHYSYHYGRRY-FSBLRHPFSA-N 0 0 134.200 0.259 10 0 ACAERN CC[C@H](O)[C@@H]1CC=C[C@@H](CC(=O)[O-])[NH2+]1 238311607 572552249 /nfs/dbraw/zinc/55/22/49/572552249.db2.gz QRMOQHVPUPMPRQ-CIUDSAMLSA-N 0 0 199.250 0.519 10 0 ACAERN CC[C@H](O)[C@H]1CC=C[C@@H](CC(=O)[O-])[NH2+]1 238314883 572552253 /nfs/dbraw/zinc/55/22/53/572552253.db2.gz QRMOQHVPUPMPRQ-YIZRAAEISA-N 0 0 199.250 0.519 10 0 ACAERN O=[N+]([O-])/C=C/c1ccncn1 69638369 572552261 /nfs/dbraw/zinc/55/22/61/572552261.db2.gz MYQXBTCUEZNJQZ-DUXPYHPUSA-N 0 0 151.125 0.724 10 0 ACAERN CC[C@H](O)[C@@](C)(NC(C)=O)C(C)=O 238312323 572552330 /nfs/dbraw/zinc/55/23/30/572552330.db2.gz ZDCSAMVPUGZKGZ-IUCAKERBSA-N 0 0 187.239 0.241 10 0 ACAERN CC[C@@H](O)c1ccncn1 69638681 572552342 /nfs/dbraw/zinc/55/23/42/572552342.db2.gz FOZGGNPPVMSNGP-SSDOTTSWSA-N 0 0 138.170 0.920 10 0 ACAERN CC[C@@H](C)C(=O)CN1CCN(C)CC1 87535167 572552380 /nfs/dbraw/zinc/55/23/80/572552380.db2.gz JSWRDILOJPKOFG-SNVBAGLBSA-N 0 0 198.310 0.849 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CCC=C[C@H]1CN 251191468 572552444 /nfs/dbraw/zinc/55/24/44/572552444.db2.gz CJHKHXFUSMZJIW-DTWKUNHWSA-N 0 0 198.266 0.439 10 0 ACAERN COC(=O)NCCc1cncn1C 238313218 572552455 /nfs/dbraw/zinc/55/24/55/572552455.db2.gz OOYJXGHHHFPQTB-UHFFFAOYSA-N 0 0 183.211 0.319 10 0 ACAERN CCOC(OCC)[C@H]([NH2+]C)C(=O)[O-] 238313142 572552545 /nfs/dbraw/zinc/55/25/45/572552545.db2.gz QXZRBMBDLGIMPS-ZCFIWIBFSA-N 0 0 191.227 0.058 10 0 ACAERN CC[C@H](O)[C@@](O)(CC)CCCO 238312436 572552554 /nfs/dbraw/zinc/55/25/54/572552554.db2.gz QSFHZLNTHMLDKX-DTWKUNHWSA-N 0 0 176.256 0.671 10 0 ACAERN CC[C@H](O)c1ccncn1 69638679 572552607 /nfs/dbraw/zinc/55/26/07/572552607.db2.gz FOZGGNPPVMSNGP-ZETCQYMHSA-N 0 0 138.170 0.920 10 0 ACAERN CCOC(OCC)[C@H](O)[C@@H](O)CC 238313298 572552645 /nfs/dbraw/zinc/55/26/45/572552645.db2.gz JWCVQLVDKJBQOD-JGVFFNPUSA-N 0 0 192.255 0.517 10 0 ACAERN COC(=O)NC[C@@](C)(F)C(=O)OC 238313817 572552673 /nfs/dbraw/zinc/55/26/73/572552673.db2.gz DSDSHGOQMBBSJY-SSDOTTSWSA-N 0 0 193.174 0.244 10 0 ACAERN C=C/C=C\CC(N)=O 208052067 572552741 /nfs/dbraw/zinc/55/27/41/572552741.db2.gz KWLWGUGSFGMZEJ-ARJAWSKDSA-N 0 0 111.144 0.604 10 0 ACAERN CCOC(OCC)[P@@](=O)([O-])C[NH3+] 238313566 572552827 /nfs/dbraw/zinc/55/28/27/572552827.db2.gz XOTDBCDNLPVXGG-UHFFFAOYSA-N 0 0 197.171 0.530 10 0 ACAERN CC[C@@H](C)C(=O)Cn1ncccc1=O 87536437 572552894 /nfs/dbraw/zinc/55/28/94/572552894.db2.gz WXDLHDFNGPXENP-MRVPVSSYSA-N 0 0 194.234 0.859 10 0 ACAERN CC[C@H](C)C(=O)CN1CCN(C)CC1 87535170 572552903 /nfs/dbraw/zinc/55/29/03/572552903.db2.gz JSWRDILOJPKOFG-JTQLQIEISA-N 0 0 198.310 0.849 10 0 ACAERN N=C(N)c1cncc(OC2CC2)n1 713282818 572552910 /nfs/dbraw/zinc/55/29/10/572552910.db2.gz FMFHMQKAGRKZAK-UHFFFAOYSA-N 0 0 178.195 0.302 10 0 ACAERN CCOC(=O)NCC1CC(O)C1 84448157 572552917 /nfs/dbraw/zinc/55/29/17/572552917.db2.gz XYZFTCCBPQWVSV-UHFFFAOYSA-N 0 0 173.212 0.503 10 0 ACAERN O=C(c1ccncn1)[C@@H]1CCOC1 69638844 572552937 /nfs/dbraw/zinc/55/29/37/572552937.db2.gz SNFCMGDBLWBMTD-SSDOTTSWSA-N 0 0 178.191 0.696 10 0 ACAERN CC(C)COC(=O)NC1CC(O)C1 84443030 572552974 /nfs/dbraw/zinc/55/29/74/572552974.db2.gz QJKAREAJPRZUTI-UHFFFAOYSA-N 0 0 187.239 0.892 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCC=C[C@H]1CN 251191469 572553013 /nfs/dbraw/zinc/55/30/13/572553013.db2.gz CJHKHXFUSMZJIW-IUCAKERBSA-N 0 0 198.266 0.439 10 0 ACAERN CCOC(=N)c1ccncn1 69638300 572553100 /nfs/dbraw/zinc/55/31/00/572553100.db2.gz HNBHJRIMQDQPKP-UHFFFAOYSA-N 0 0 151.169 0.838 10 0 ACAERN CCCCCN1CN[C@@H](C)C1=O 84443014 572553117 /nfs/dbraw/zinc/55/31/17/572553117.db2.gz FGPFTHCOXWRSQO-QMMMGPOBSA-N 0 0 170.256 0.954 10 0 ACAERN CC[C@@H](C)C(=O)Cn1cccnc1=O 87536299 572553128 /nfs/dbraw/zinc/55/31/28/572553128.db2.gz FMYZFDFUDCAODM-MRVPVSSYSA-N 0 0 194.234 0.859 10 0 ACAERN [NH3+][C@H](CC(=O)C1CCCC1)C(=O)[O-] 84449339 572553133 /nfs/dbraw/zinc/55/31/33/572553133.db2.gz BTRGAECGPVXPEX-SSDOTTSWSA-N 0 0 185.223 0.548 10 0 ACAERN CO[C@H](C)C1=NC(C)(C)C(=O)N1 234765665 572553139 /nfs/dbraw/zinc/55/31/39/572553139.db2.gz MZDDHTCZPLFZLL-RXMQYKEDSA-N 0 0 170.212 0.328 10 0 ACAERN CN[C@@]1(C(=O)OC2CC2)CCOC1 713282727 572553194 /nfs/dbraw/zinc/55/31/94/572553194.db2.gz PVKBIDDZQRPYOT-VIFPVBQESA-N 0 0 185.223 0.071 10 0 ACAERN C/C=C\[C@H](O)/C=C\[C@H](C)O 307806764 572553196 /nfs/dbraw/zinc/55/31/96/572553196.db2.gz NDJMLKSXTMHUTE-YLTPJZIBSA-N 0 0 142.198 0.860 10 0 ACAERN CC[C@H](O)[C@H](N)C(=O)OC(C)(C)C 238314144 572553243 /nfs/dbraw/zinc/55/32/43/572553243.db2.gz CGNSPSAUIZEDAM-BQBZGAKWSA-N 0 0 189.255 0.426 10 0 ACAERN CC[C@H](O)[C@H](C[C@@H](C)O)C(C)=O 238313919 572554182 /nfs/dbraw/zinc/55/41/82/572554182.db2.gz VJVCZHLHVGDWRL-VDAHYXPESA-N 0 0 174.240 0.733 10 0 ACAERN CN[C@]1(C(=O)OC2CC2)CCOC1 713282725 572553286 /nfs/dbraw/zinc/55/32/86/572553286.db2.gz PVKBIDDZQRPYOT-SECBINFHSA-N 0 0 185.223 0.071 10 0 ACAERN COC(=O)[C@@H](NCN(C)C)C(C)C 238318107 572553316 /nfs/dbraw/zinc/55/33/16/572553316.db2.gz FWVFMFHFXOBJHN-QMMMGPOBSA-N 0 0 188.271 0.293 10 0 ACAERN CO[C@H](C)C1=N[C@@H](C(C)C)C(=O)N1 234765730 572553379 /nfs/dbraw/zinc/55/33/79/572553379.db2.gz PYBAZPDOFNXDPE-RQJHMYQMSA-N 0 0 184.239 0.574 10 0 ACAERN CCOC1(OCC)C(=O)N[C@H]1CC 238316237 572553430 /nfs/dbraw/zinc/55/34/30/572553430.db2.gz YPDYQARDDYRFBJ-ZETCQYMHSA-N 0 0 187.239 0.664 10 0 ACAERN N[C@H](c1cncnc1)c1ccncn1 69639426 572553446 /nfs/dbraw/zinc/55/34/46/572553446.db2.gz NZHAZFXLBQYFDI-SECBINFHSA-N 0 0 187.206 0.315 10 0 ACAERN CC[C@@H](C)C(=O)CN1CCOCC1 87535155 572553494 /nfs/dbraw/zinc/55/34/94/572553494.db2.gz HMMZJDPNGQKFJR-SECBINFHSA-N 0 0 185.267 0.934 10 0 ACAERN CC[C@H](C)C(=O)Cn1cccnc1=O 87536302 572553522 /nfs/dbraw/zinc/55/35/22/572553522.db2.gz FMYZFDFUDCAODM-QMMMGPOBSA-N 0 0 194.234 0.859 10 0 ACAERN CC[C@H](C)C(=O)CN(C)CC(N)=O 87535639 572554198 /nfs/dbraw/zinc/55/41/98/572554198.db2.gz KSASPKNCGHNKRJ-ZETCQYMHSA-N 0 0 186.255 0.019 10 0 ACAERN Nc1c(C2CCOCC2)o[nH]c1=O 74284132 572553626 /nfs/dbraw/zinc/55/36/26/572553626.db2.gz ZTSKVXNUVIJYTK-UHFFFAOYSA-N 0 0 184.195 0.856 10 0 ACAERN CO[C@H](C)C1=N[C@H](C(C)C)C(=O)N1 234765807 572553637 /nfs/dbraw/zinc/55/36/37/572553637.db2.gz PYBAZPDOFNXDPE-RNFRBKRXSA-N 0 0 184.239 0.574 10 0 ACAERN Cn1nccc1[C@@H](N)c1ccncn1 69639444 572553709 /nfs/dbraw/zinc/55/37/09/572553709.db2.gz NKNNJRNOCYQRAT-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN O[C@H](c1cncnc1)c1ccncn1 69638739 572553728 /nfs/dbraw/zinc/55/37/28/572553728.db2.gz ZUQOAHHNQGCRGR-SECBINFHSA-N 0 0 188.190 0.348 10 0 ACAERN CC[C@H](C)C(=O)CN1CCNC(=O)C1 87535607 572553845 /nfs/dbraw/zinc/55/38/45/572553845.db2.gz DXFQNPMTGWUQOY-QMMMGPOBSA-N 0 0 198.266 0.033 10 0 ACAERN O[C@@H](c1ccncn1)[C@@H]1CCOC1 69638570 572553916 /nfs/dbraw/zinc/55/39/16/572553916.db2.gz OIRKVRCFRBJJRK-VXNVDRBHSA-N 0 0 180.207 0.547 10 0 ACAERN CC[C@H](C)C(=O)Cn1cncn1 87536252 572553965 /nfs/dbraw/zinc/55/39/65/572553965.db2.gz QXIDYRWWTNFSER-ZETCQYMHSA-N 0 0 167.212 0.893 10 0 ACAERN COC(=O)N[C@@H]1CC[C@@H]1C(=O)OC 238317737 572553974 /nfs/dbraw/zinc/55/39/74/572553974.db2.gz KJAXSASDEZLVRB-NTSWFWBYSA-N 0 0 187.195 0.294 10 0 ACAERN CN[C@@H](C(N)=O)[C@@H](F)c1ccccc1 238318163 572554008 /nfs/dbraw/zinc/55/40/08/572554008.db2.gz GVDSLHAZUCXGLB-DTWKUNHWSA-N 0 0 196.225 0.771 10 0 ACAERN Cc1nc(N)nc(-c2ccncn2)n1 69640100 572554059 /nfs/dbraw/zinc/55/40/59/572554059.db2.gz ZWIMAYCKVHKOEO-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN COC(=O)N[C@@H](O)Cc1ccccc1 238316765 572555194 /nfs/dbraw/zinc/55/51/94/572555194.db2.gz BTEIORHPVZKVHI-VIFPVBQESA-N 0 0 195.218 0.904 10 0 ACAERN CSCCNCC(=O)OC1CC1 713283374 572554110 /nfs/dbraw/zinc/55/41/10/572554110.db2.gz VIFPLBKVEKYBGI-UHFFFAOYSA-N 0 0 189.280 0.645 10 0 ACAERN C=C=CC[C@H](NC(=O)OC)C(=O)OC 238316424 572554149 /nfs/dbraw/zinc/55/41/49/572554149.db2.gz RCSZPVNXHKKKGQ-ZETCQYMHSA-N 0 0 199.206 0.615 10 0 ACAERN Cn1nccc1[C@H](N)c1ccncn1 69639442 572554151 /nfs/dbraw/zinc/55/41/51/572554151.db2.gz NKNNJRNOCYQRAT-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN O[C@@H](c1ccncn1)c1cnccn1 69638672 572554166 /nfs/dbraw/zinc/55/41/66/572554166.db2.gz RKELREDTBYCOQY-VIFPVBQESA-N 0 0 188.190 0.348 10 0 ACAERN [NH3+][C@@H](CC(=O)C1CCCC1)C(=O)[O-] 84449337 572554227 /nfs/dbraw/zinc/55/42/27/572554227.db2.gz BTRGAECGPVXPEX-ZETCQYMHSA-N 0 0 185.223 0.548 10 0 ACAERN N[C@@H](c1cncnc1)c1ccncn1 69639429 572554421 /nfs/dbraw/zinc/55/44/21/572554421.db2.gz NZHAZFXLBQYFDI-VIFPVBQESA-N 0 0 187.206 0.315 10 0 ACAERN O=CCCCCO 208141381 572554272 /nfs/dbraw/zinc/55/42/72/572554272.db2.gz MTMMGZCTRGFZAH-RQOWECAXSA-N 0 0 102.133 0.831 10 0 ACAERN O=C(c1ccncn1)[C@H]1CCOC1 69638846 572554313 /nfs/dbraw/zinc/55/43/13/572554313.db2.gz SNFCMGDBLWBMTD-ZETCQYMHSA-N 0 0 178.191 0.696 10 0 ACAERN COC(=O)N[C@@H](C)Cc1c[nH]cn1 238315745 572554322 /nfs/dbraw/zinc/55/43/22/572554322.db2.gz QMABUYZEIBIPOL-LURJTMIESA-N 0 0 183.211 0.697 10 0 ACAERN O=C([O-])CCC[NH2+]CC1CC(O)C1 84449496 572554381 /nfs/dbraw/zinc/55/43/81/572554381.db2.gz JNWIEHVOJMVLDK-UHFFFAOYSA-N 0 0 187.239 0.212 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+]CC1CC(O)C1 84449206 572554391 /nfs/dbraw/zinc/55/43/91/572554391.db2.gz MZCGREVMSUZPAY-JECWYVHBSA-N 0 0 187.239 0.210 10 0 ACAERN C/C=C(\C)[C@H](O)[C@@H](C)O 307804165 572554440 /nfs/dbraw/zinc/55/44/40/572554440.db2.gz JKMUXYJYSGLFAP-ZVCMNORXSA-N 0 0 130.187 0.694 10 0 ACAERN C[C@H]1CNCC[N@@H+]1C(C)(C)C(=O)[O-] 77005251 572554459 /nfs/dbraw/zinc/55/44/59/572554459.db2.gz VWTMUYPHDPWMQH-ZETCQYMHSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@H](c1ccccc1)[C@H](O)C(=O)[O-] 238316805 572554477 /nfs/dbraw/zinc/55/44/77/572554477.db2.gz FIMVFWMKGIKYOA-BDAKNGLRSA-N 0 0 195.218 0.393 10 0 ACAERN CC(C)OC(=O)CNC1CC(O)C1 84443714 572554534 /nfs/dbraw/zinc/55/45/34/572554534.db2.gz CSFROEVGDOWFKF-UHFFFAOYSA-N 0 0 187.239 0.051 10 0 ACAERN CO[C@@](C)(CNC(N)=S)C1CC1 308059334 572555736 /nfs/dbraw/zinc/55/57/36/572555736.db2.gz VRDBWLJDXDMTJV-QMMMGPOBSA-N 0 0 188.296 0.635 10 0 ACAERN CC[C@H]([NH2+]CC1CC(O)C1)C(=O)[O-] 84449334 572554719 /nfs/dbraw/zinc/55/47/19/572554719.db2.gz NJKNVUIIHULLQM-RRQHEKLDSA-N 0 0 187.239 0.210 10 0 ACAERN CCOC1(OCC)C(=O)N[C@@H]1CC 238316208 572554736 /nfs/dbraw/zinc/55/47/36/572554736.db2.gz YPDYQARDDYRFBJ-SSDOTTSWSA-N 0 0 187.239 0.664 10 0 ACAERN C/C=C(\C)[C@H](O)[C@H](C)O 307804164 572554747 /nfs/dbraw/zinc/55/47/47/572554747.db2.gz JKMUXYJYSGLFAP-UGLWGPHMSA-N 0 0 130.187 0.694 10 0 ACAERN CCCOC[C@](C)([NH2+]C)C(=O)[O-] 45543106 572554800 /nfs/dbraw/zinc/55/48/00/572554800.db2.gz PYUHOMWTQDRLJN-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN OC1CC(CNCc2csnn2)C1 84446067 572554857 /nfs/dbraw/zinc/55/48/57/572554857.db2.gz JWHDFJHMKSLESJ-UHFFFAOYSA-N 0 0 199.279 0.399 10 0 ACAERN COCCCNc1nccc(N)n1 84447345 572554879 /nfs/dbraw/zinc/55/48/79/572554879.db2.gz JBMFAIAHVWVXPG-UHFFFAOYSA-N 0 0 182.227 0.507 10 0 ACAERN C[N@H+](CC(=O)[O-])CC(C)(C)CO 238318240 572554920 /nfs/dbraw/zinc/55/49/20/572554920.db2.gz RMMFOEKLXLCJJM-UHFFFAOYSA-N 0 0 175.228 0.021 10 0 ACAERN CCCCCN1C(=O)CN[C@H]1C 84443005 572554934 /nfs/dbraw/zinc/55/49/34/572554934.db2.gz UIORMRURZORQAP-MRVPVSSYSA-N 0 0 170.256 0.954 10 0 ACAERN COC(=O)N[C@@H](CO)c1ccco1 238316631 572554945 /nfs/dbraw/zinc/55/49/45/572554945.db2.gz SBZSYXZNBJAEEA-LURJTMIESA-N 0 0 185.179 0.669 10 0 ACAERN C/C=C/[C@H](O)/C=C\[C@H](C)O 307806759 572554956 /nfs/dbraw/zinc/55/49/56/572554956.db2.gz NDJMLKSXTMHUTE-JLXKAPLOSA-N 0 0 142.198 0.860 10 0 ACAERN CC[C@H](O)c1c[nH]c(C(=O)C=O)n1 238318206 572555063 /nfs/dbraw/zinc/55/50/63/572555063.db2.gz JWFDGGGOMCOHLU-LURJTMIESA-N 0 0 182.179 0.235 10 0 ACAERN CC[C@H](O)[C@](O)(CC)CCCO 238315961 572555080 /nfs/dbraw/zinc/55/50/80/572555080.db2.gz QSFHZLNTHMLDKX-IUCAKERBSA-N 0 0 176.256 0.671 10 0 ACAERN Cn1cc(N)cc1C(=O)OC1CC1 713283373 572555102 /nfs/dbraw/zinc/55/51/02/572555102.db2.gz LHZBIQPTPGMUJD-UHFFFAOYSA-N 0 0 180.207 0.927 10 0 ACAERN CC[C@@H](C)[C@@H](O)Cn1cncn1 87539001 572555128 /nfs/dbraw/zinc/55/51/28/572555128.db2.gz MSGHZLTVAKFXQN-SFYZADRCSA-N 0 0 169.228 0.685 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]CC1CC(O)C1 84449203 572555164 /nfs/dbraw/zinc/55/51/64/572555164.db2.gz MZCGREVMSUZPAY-KKMMWDRVSA-N 0 0 187.239 0.210 10 0 ACAERN CC[C@H](C)[C@@H](O)CN1CCOC1=O 87539032 572555210 /nfs/dbraw/zinc/55/52/10/572555210.db2.gz MIGHQTXZYGDDFX-YUMQZZPRSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@@H](C[NH2+]CC1CC(O)C1)C(=O)[O-] 84449255 572555217 /nfs/dbraw/zinc/55/52/17/572555217.db2.gz REARJKKFEWREJU-KKMMWDRVSA-N 0 0 187.239 0.068 10 0 ACAERN COC(=O)/C=C/COC1CC1 713283738 572556590 /nfs/dbraw/zinc/55/65/90/572556590.db2.gz OXPOLIPNDPHXOK-NSCUHMNNSA-N 0 0 156.181 0.895 10 0 ACAERN CC[C@@H](C)[C@@H](O)Cn1cnccc1=O 87539208 572555246 /nfs/dbraw/zinc/55/52/46/572555246.db2.gz OXFLOKQOBVEETF-BDAKNGLRSA-N 0 0 196.250 0.650 10 0 ACAERN C[C@H](C[NH2+]CC1CC(O)C1)C(=O)[O-] 84449256 572555253 /nfs/dbraw/zinc/55/52/53/572555253.db2.gz REARJKKFEWREJU-JECWYVHBSA-N 0 0 187.239 0.068 10 0 ACAERN CC[C@@H]([NH2+]CC1CC(O)C1)C(=O)[O-] 84449335 572555267 /nfs/dbraw/zinc/55/52/67/572555267.db2.gz NJKNVUIIHULLQM-KAVNDROISA-N 0 0 187.239 0.210 10 0 ACAERN CCC[NH2+]C/C=C\C(=O)[O-] 307806980 572555325 /nfs/dbraw/zinc/55/53/25/572555325.db2.gz NGJVNBYQKKQOIE-ARJAWSKDSA-N 0 0 143.186 0.627 10 0 ACAERN C[NH2+][C@@H](c1ccccc1)[C@@H](O)C(=O)[O-] 238318222 572555342 /nfs/dbraw/zinc/55/53/42/572555342.db2.gz FIMVFWMKGIKYOA-DTWKUNHWSA-N 0 0 195.218 0.393 10 0 ACAERN COC(=O)c1cnc(OC2CC2)cn1 713282891 572555369 /nfs/dbraw/zinc/55/53/69/572555369.db2.gz HESOZIXPDZPAAD-UHFFFAOYSA-N 0 0 194.190 0.804 10 0 ACAERN CC[C@@H](C)[C@@H](O)CN1C(=O)CCC1=O 87538953 572555377 /nfs/dbraw/zinc/55/53/77/572555377.db2.gz SDGSJEJYBUSQFE-SFYZADRCSA-N 0 0 199.250 0.542 10 0 ACAERN C[C@@H]1CNCC[N@@H+]1C(C)(C)C(=O)[O-] 77005249 572555384 /nfs/dbraw/zinc/55/53/84/572555384.db2.gz VWTMUYPHDPWMQH-SSDOTTSWSA-N 0 0 186.255 0.143 10 0 ACAERN CC[C@H](O)/C=C/[C@](C)(O)C(C)(C)O 238316623 572555499 /nfs/dbraw/zinc/55/54/99/572555499.db2.gz OWDCBCNAZLUYSP-ANAVPXRGSA-N 0 0 188.267 0.835 10 0 ACAERN CC(C)OC(=O)NCC1CC(O)C1 84448154 572555515 /nfs/dbraw/zinc/55/55/15/572555515.db2.gz GNGBKDGIAZLSRJ-UHFFFAOYSA-N 0 0 187.239 0.892 10 0 ACAERN CC[C@@H](C)[C@H](O)Cn1ncccc1=O 87539140 572555539 /nfs/dbraw/zinc/55/55/39/572555539.db2.gz ISQCJSVMAULZJR-RKDXNWHRSA-N 0 0 196.250 0.650 10 0 ACAERN CCOC(OCC)c1ccnc(=O)[nH]1 238313823 572555623 /nfs/dbraw/zinc/55/56/23/572555623.db2.gz CKSRXTFWLIBVEP-UHFFFAOYSA-N 0 0 198.222 0.842 10 0 ACAERN CN[C@H](C(N)=O)[C@H](F)c1ccccc1 238316749 572555742 /nfs/dbraw/zinc/55/57/42/572555742.db2.gz GVDSLHAZUCXGLB-BDAKNGLRSA-N 0 0 196.225 0.771 10 0 ACAERN O=C([O-])C1([NH2+][C@H]2CCSC2)CC1 405304714 572555763 /nfs/dbraw/zinc/55/57/63/572555763.db2.gz LMXGRUKBAMYBQV-LURJTMIESA-N 0 0 187.264 0.699 10 0 ACAERN CCCCCN1CN[C@H](C)C1=O 84443011 572555801 /nfs/dbraw/zinc/55/58/01/572555801.db2.gz FGPFTHCOXWRSQO-MRVPVSSYSA-N 0 0 170.256 0.954 10 0 ACAERN C/C=C\[C@H](O)/C=C/[C@H](C)O 307806754 572555822 /nfs/dbraw/zinc/55/58/22/572555822.db2.gz NDJMLKSXTMHUTE-JFINDFDVSA-N 0 0 142.198 0.860 10 0 ACAERN COCCOC[C@@H](O)C(C)C 87539523 572555841 /nfs/dbraw/zinc/55/58/41/572555841.db2.gz DILDDBKTUYAGEO-MRVPVSSYSA-N 0 0 162.229 0.666 10 0 ACAERN CC[C@@H](C)C(=O)CN1CCOCC1=O 87536604 572555852 /nfs/dbraw/zinc/55/58/52/572555852.db2.gz ASINOGRTANPZQJ-MRVPVSSYSA-N 0 0 199.250 0.460 10 0 ACAERN C[NH2+]C[C@H](OS(=O)(=O)[O-])C(C)C 238315720 572555874 /nfs/dbraw/zinc/55/58/74/572555874.db2.gz XQQATTLLWGHAOB-LURJTMIESA-N 0 0 197.256 0.050 10 0 ACAERN CN[C@@H](C(=O)N(C)C)c1ccco1 238313907 572555878 /nfs/dbraw/zinc/55/58/78/572555878.db2.gz QZQHTCSGAQSBRI-MRVPVSSYSA-N 0 0 182.223 0.628 10 0 ACAERN COC(=O)N[C@H]1C=C[C@H](OC(C)=O)C1 238318077 572555902 /nfs/dbraw/zinc/55/59/02/572555902.db2.gz JYVLQAOYARGCOM-YUMQZZPRSA-N 0 0 199.206 0.603 10 0 ACAERN CC[C@@H](C)[C@H](O)Cn1cncn1 87538999 572557744 /nfs/dbraw/zinc/55/77/44/572557744.db2.gz MSGHZLTVAKFXQN-HTQZYQBOSA-N 0 0 169.228 0.685 10 0 ACAERN C/C=C1\NC(=O)N(C)C1=O 307807372 572555962 /nfs/dbraw/zinc/55/59/62/572555962.db2.gz BLKYFHLSNHBKNK-ARJAWSKDSA-N 0 0 140.142 0.072 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+][C@@H]2CCC[C@@H]12 251332820 572557817 /nfs/dbraw/zinc/55/78/17/572557817.db2.gz PGEPEIBCHPXDFM-GJMOJQLCSA-N 0 0 169.224 0.849 10 0 ACAERN CCOC(=O)[C@H](C)NC1CC(O)C1 84443220 572556035 /nfs/dbraw/zinc/55/60/35/572556035.db2.gz KZMCRECRNNVOQN-KKMMWDRVSA-N 0 0 187.239 0.051 10 0 ACAERN CN[C@H](C(N)=O)c1cc(C)ccc1F 234468927 572556061 /nfs/dbraw/zinc/55/60/61/572556061.db2.gz ZPLUHGXIBSVYRA-VIFPVBQESA-N 0 0 196.225 0.880 10 0 ACAERN CC[C@H](C)[C@@H](O)Cn1ncccc1=O 87539143 572556069 /nfs/dbraw/zinc/55/60/69/572556069.db2.gz ISQCJSVMAULZJR-IUCAKERBSA-N 0 0 196.250 0.650 10 0 ACAERN CC[C@@H](C)[C@@H](O)Cn1cccnc1=O 87538989 572556074 /nfs/dbraw/zinc/55/60/74/572556074.db2.gz JXDMLJSQXIWGOU-BDAKNGLRSA-N 0 0 196.250 0.650 10 0 ACAERN CCCCCN1C(=O)CN[C@@H]1C 84443007 572556085 /nfs/dbraw/zinc/55/60/85/572556085.db2.gz UIORMRURZORQAP-QMMMGPOBSA-N 0 0 170.256 0.954 10 0 ACAERN CC(=O)[C@H](CCC(=O)[O-])C[NH+](C)C 238317197 572556137 /nfs/dbraw/zinc/55/61/37/572556137.db2.gz VUWYLGDLCVBSGQ-MRVPVSSYSA-N 0 0 187.239 0.618 10 0 ACAERN CC[C@H](C)COc1nc(N)nc(N)n1 238315772 572556143 /nfs/dbraw/zinc/55/61/43/572556143.db2.gz WCAOPRSXRXUKMM-YFKPBYRVSA-N 0 0 197.242 0.461 10 0 ACAERN CC[C@@H](C)[C@H](O)Cn1cccnc1=O 87538987 572556144 /nfs/dbraw/zinc/55/61/44/572556144.db2.gz JXDMLJSQXIWGOU-RKDXNWHRSA-N 0 0 196.250 0.650 10 0 ACAERN CC[C@@H](C)[C@H](O)CN1CCOC1=O 87539029 572556150 /nfs/dbraw/zinc/55/61/50/572556150.db2.gz MIGHQTXZYGDDFX-HTQZYQBOSA-N 0 0 187.239 0.846 10 0 ACAERN CC[C@H](O)/C=C/[C@@](C)(O)C(C)(C)O 238316581 572556153 /nfs/dbraw/zinc/55/61/53/572556153.db2.gz OWDCBCNAZLUYSP-GNUSTCSGSA-N 0 0 188.267 0.835 10 0 ACAERN CC[C@H](C)C(=O)CN1CCOCC1=O 87536606 572558533 /nfs/dbraw/zinc/55/85/33/572558533.db2.gz ASINOGRTANPZQJ-QMMMGPOBSA-N 0 0 199.250 0.460 10 0 ACAERN COC(=O)N[C@@H]1CC[C@H]1C(=O)OC 238317795 572556186 /nfs/dbraw/zinc/55/61/86/572556186.db2.gz KJAXSASDEZLVRB-PHDIDXHHSA-N 0 0 187.195 0.294 10 0 ACAERN CCCNC(=O)NCC1CC(O)C1 84448171 572556204 /nfs/dbraw/zinc/55/62/04/572556204.db2.gz FCXLSNKMUJAXFI-UHFFFAOYSA-N 0 0 186.255 0.467 10 0 ACAERN CC[C@H](C)[C@H](O)Cn1cncn1 87539000 572556208 /nfs/dbraw/zinc/55/62/08/572556208.db2.gz MSGHZLTVAKFXQN-JGVFFNPUSA-N 0 0 169.228 0.685 10 0 ACAERN CCCCC(=O)NC1CC(O)C1 84442376 572556270 /nfs/dbraw/zinc/55/62/70/572556270.db2.gz JJYZBMMTPIVXLY-UHFFFAOYSA-N 0 0 171.240 0.816 10 0 ACAERN C/C(=C/Cl)C[NH2+]CC(=O)[O-] 307805412 572556319 /nfs/dbraw/zinc/55/63/19/572556319.db2.gz BGMICSMNJNBQHH-DJWKRKHSSA-N 0 0 163.604 0.803 10 0 ACAERN COC(=O)N[C@@H](CO)C(C)(C)C 238316576 572556362 /nfs/dbraw/zinc/55/63/62/572556362.db2.gz OMXKGOXSTCSGII-LURJTMIESA-N 0 0 175.228 0.749 10 0 ACAERN CCc1cc(C(=O)OC)nc(CO)n1 238315194 572556411 /nfs/dbraw/zinc/55/64/11/572556411.db2.gz DSBIPLWOSIVYKK-UHFFFAOYSA-N 0 0 196.206 0.318 10 0 ACAERN CC[C@H](C)[C@H](O)Cn1ncccc1=O 87539141 572556414 /nfs/dbraw/zinc/55/64/14/572556414.db2.gz ISQCJSVMAULZJR-DTWKUNHWSA-N 0 0 196.250 0.650 10 0 ACAERN C[C@H](C(=O)[O-])[N@H+](C)CC1CC(O)C1 84452212 572559449 /nfs/dbraw/zinc/55/94/49/572559449.db2.gz RLVBWPFMZMTLNA-JECWYVHBSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H]1CCC[C@@H](C)N1C(=O)CNC=O 242719164 572556434 /nfs/dbraw/zinc/55/64/34/572556434.db2.gz DAUZHZSSMVBACP-RKDXNWHRSA-N 0 0 198.266 0.522 10 0 ACAERN COC1CC([C@H]2C(N)=NC(=O)N2C)C1 714496854 572556463 /nfs/dbraw/zinc/55/64/63/572556463.db2.gz BKFJGBZQABCKDT-AHXFUIDQSA-N 0 0 197.238 0.412 10 0 ACAERN C/C=C\C(=O)N(CC)C[C@@H](C)O 308061462 572556471 /nfs/dbraw/zinc/55/64/71/572556471.db2.gz WOECFXUWOYGKEK-RZAAKKIOSA-N 0 0 171.240 0.792 10 0 ACAERN C[NH+](C)C[C@H]1CC[C@H](CC(=O)[O-])C1=O 238326496 572560599 /nfs/dbraw/zinc/56/05/99/572560599.db2.gz DVBNAIAXYBMJCQ-HTQZYQBOSA-N 0 0 199.250 0.618 10 0 ACAERN O=C([O-])[C@H]1[C@H]2[C@H](C3CC3)[NH2+]C[C@H]21 251289467 572556572 /nfs/dbraw/zinc/55/65/72/572556572.db2.gz NNHUJUMHZGPMAA-CWKFCGSDSA-N 0 0 167.208 0.315 10 0 ACAERN C=CC(=O)N(C)CC1CC(O)C1 84452050 572556618 /nfs/dbraw/zinc/55/66/18/572556618.db2.gz QDSHMFBEXVUOMO-UHFFFAOYSA-N 0 0 169.224 0.402 10 0 ACAERN CC[C@H](C)C(=O)Cn1ncccc1=O 87536439 572556749 /nfs/dbraw/zinc/55/67/49/572556749.db2.gz WXDLHDFNGPXENP-QMMMGPOBSA-N 0 0 194.234 0.859 10 0 ACAERN CC[C@H](C)[C@@H](O)Cn1cncn1 87539002 572556760 /nfs/dbraw/zinc/55/67/60/572556760.db2.gz MSGHZLTVAKFXQN-YUMQZZPRSA-N 0 0 169.228 0.685 10 0 ACAERN COC(=O)c1cn([C@H](C)CO)cn1 238326638 572560603 /nfs/dbraw/zinc/56/06/03/572560603.db2.gz DDYOIUBCIOCFLS-ZCFIWIBFSA-N 0 0 184.195 0.223 10 0 ACAERN CCc1cc(C(=O)OC)cnc1CO 238315145 572556763 /nfs/dbraw/zinc/55/67/63/572556763.db2.gz GZOKNOAVCPAIRH-UHFFFAOYSA-N 0 0 195.218 0.923 10 0 ACAERN C[NH2+][C@@H](c1ccccc1)[C@H](O)C(=O)[O-] 238319968 572556768 /nfs/dbraw/zinc/55/67/68/572556768.db2.gz FIMVFWMKGIKYOA-IUCAKERBSA-N 0 0 195.218 0.393 10 0 ACAERN C[NH2+][C@@H](CSC(C)C)C(=O)[O-] 45594566 572556779 /nfs/dbraw/zinc/55/67/79/572556779.db2.gz AOCGEHSPPLDTPZ-LURJTMIESA-N 0 0 177.269 0.801 10 0 ACAERN Nc1cnn(CC(=O)OC2CC2)c1 713284634 572556804 /nfs/dbraw/zinc/55/68/04/572556804.db2.gz YTGNOWSUTNSQAD-UHFFFAOYSA-N 0 0 181.195 0.171 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+][C@@H]2CCC[C@H]12 251332816 572556807 /nfs/dbraw/zinc/55/68/07/572556807.db2.gz PGEPEIBCHPXDFM-BWZBUEFSSA-N 0 0 169.224 0.849 10 0 ACAERN CN(CC(F)F)CC1CC(O)C1 84453671 572556848 /nfs/dbraw/zinc/55/68/48/572556848.db2.gz RENHEFIWQVBTSC-UHFFFAOYSA-N 0 0 179.210 0.954 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]Cc2sncc21 74283795 572560699 /nfs/dbraw/zinc/56/06/99/572560699.db2.gz JVYSGQXHZNPCGK-YFKPBYRVSA-N 0 0 184.220 0.415 10 0 ACAERN CC[C@@H](C)[C@H](O)CN1C(=O)CCC1=O 87538951 572556907 /nfs/dbraw/zinc/55/69/07/572556907.db2.gz SDGSJEJYBUSQFE-HTQZYQBOSA-N 0 0 199.250 0.542 10 0 ACAERN CC[C@H](C)[C@@H](O)CN1C(=O)CCC1=O 87538954 572556917 /nfs/dbraw/zinc/55/69/17/572556917.db2.gz SDGSJEJYBUSQFE-YUMQZZPRSA-N 0 0 199.250 0.542 10 0 ACAERN N[C@@H](CC(F)(F)F)C(=O)OC1CC1 713283655 572556958 /nfs/dbraw/zinc/55/69/58/572556958.db2.gz ZZSXLHRVBFPRSA-YFKPBYRVSA-N 0 0 197.156 0.972 10 0 ACAERN COC(=O)[C@@H](NO)c1cc[nH]c1 238319774 572556961 /nfs/dbraw/zinc/55/69/61/572556961.db2.gz DJUQLOMECIFQLN-LURJTMIESA-N 0 0 170.168 0.208 10 0 ACAERN CC[C@]1(C(=O)[O-])CCN(C)C[C@H]1[NH3+] 251340514 572556997 /nfs/dbraw/zinc/55/69/97/572556997.db2.gz ZLLFTLLSRKJDFJ-APPZFPTMSA-N 0 0 186.255 0.130 10 0 ACAERN COC(=O)CC(=O)[C@@H](C)[C@@H](C)O 238319893 572557077 /nfs/dbraw/zinc/55/70/77/572557077.db2.gz DJTBYUWQZDYBEK-NTSWFWBYSA-N 0 0 174.196 0.136 10 0 ACAERN COCCOC[C@H](O)C(C)C 87539524 572557080 /nfs/dbraw/zinc/55/70/80/572557080.db2.gz DILDDBKTUYAGEO-QMMMGPOBSA-N 0 0 162.229 0.666 10 0 ACAERN CN(CC1CC(O)C1)C(=O)C1CC1 84453107 572557112 /nfs/dbraw/zinc/55/71/12/572557112.db2.gz DNZXDKZSLKGPMC-UHFFFAOYSA-N 0 0 183.251 0.626 10 0 ACAERN CC[C@@H](C)[C@H](O)Cn1cnccc1=O 87539206 572557147 /nfs/dbraw/zinc/55/71/47/572557147.db2.gz OXFLOKQOBVEETF-RKDXNWHRSA-N 0 0 196.250 0.650 10 0 ACAERN C/C=C\C[C@@H](O)C(=O)OCC 205126541 572557206 /nfs/dbraw/zinc/55/72/06/572557206.db2.gz BWWPFTNHCSZSAE-YSCPKTQFSA-N 0 0 158.197 0.877 10 0 ACAERN O=S1(=O)C=C[C@H](OC2CC2)C1 713283276 572557243 /nfs/dbraw/zinc/55/72/43/572557243.db2.gz ITMQZGJKRSVISD-ZETCQYMHSA-N 0 0 174.221 0.476 10 0 ACAERN CN[C@H](C(=O)N(C)C)c1ccco1 238320403 572557259 /nfs/dbraw/zinc/55/72/59/572557259.db2.gz QZQHTCSGAQSBRI-QMMMGPOBSA-N 0 0 182.223 0.628 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+][C@H]2CCC[C@H]12 251332822 572557291 /nfs/dbraw/zinc/55/72/91/572557291.db2.gz PGEPEIBCHPXDFM-PRJMDXOYSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N(C)CC1CC(O)C1 84453190 572557299 /nfs/dbraw/zinc/55/72/99/572557299.db2.gz KUQLWSKUPPNOES-SEZDTBSWSA-N 0 0 197.278 0.872 10 0 ACAERN CO[C@@H](C)[C@H](O)Cc1nnc(C)n1C 689667646 572557300 /nfs/dbraw/zinc/55/73/00/572557300.db2.gz KOSFOQOGRIEANT-POYBYMJQSA-N 0 0 199.254 0.062 10 0 ACAERN CC[C@H](C)[C@@H](O)Cn1cnccc1=O 87539209 572557303 /nfs/dbraw/zinc/55/73/03/572557303.db2.gz OXFLOKQOBVEETF-IUCAKERBSA-N 0 0 196.250 0.650 10 0 ACAERN COC(=O)CC(=O)[C@H](C)[C@@H](C)O 238320268 572557322 /nfs/dbraw/zinc/55/73/22/572557322.db2.gz DJTBYUWQZDYBEK-PHDIDXHHSA-N 0 0 174.196 0.136 10 0 ACAERN O=C([O-])[C@@H](O)C[NH2+]C1CCCCC1 84450412 572557338 /nfs/dbraw/zinc/55/73/38/572557338.db2.gz WHWDYUGBPFRVCU-QMMMGPOBSA-N 0 0 187.239 0.354 10 0 ACAERN O=C([O-])[C@H]1[C@H]2[C@@H](C3CC3)[NH2+]C[C@H]21 251289471 572557344 /nfs/dbraw/zinc/55/73/44/572557344.db2.gz NNHUJUMHZGPMAA-ULAWRXDQSA-N 0 0 167.208 0.315 10 0 ACAERN CN(Cc1ncno1)CC1CC(O)C1 84453796 572557354 /nfs/dbraw/zinc/55/73/54/572557354.db2.gz SWCRCKAPTLOBGI-UHFFFAOYSA-N 0 0 197.238 0.272 10 0 ACAERN CC[C@H](C)[C@H](O)Cn1cnccc1=O 87539207 572557356 /nfs/dbraw/zinc/55/73/56/572557356.db2.gz OXFLOKQOBVEETF-DTWKUNHWSA-N 0 0 196.250 0.650 10 0 ACAERN COC(=O)[C@@H](N[C@@H](C)CO)C(C)C 238319920 572557397 /nfs/dbraw/zinc/55/73/97/572557397.db2.gz VGRDGNQYTJLMNE-YUMQZZPRSA-N 0 0 189.255 0.154 10 0 ACAERN CC[C@H](C)[C@H](O)Cn1cccnc1=O 87538988 572557409 /nfs/dbraw/zinc/55/74/09/572557409.db2.gz JXDMLJSQXIWGOU-DTWKUNHWSA-N 0 0 196.250 0.650 10 0 ACAERN CNC(=O)[C@H](C)C[C@H](O)C(C)C 238319901 572557463 /nfs/dbraw/zinc/55/74/63/572557463.db2.gz ZLWVTVVWCVRZDT-SFYZADRCSA-N 0 0 173.256 0.776 10 0 ACAERN C/C=C/C[C@H](O)C(=O)OCC 205126607 572557468 /nfs/dbraw/zinc/55/74/68/572557468.db2.gz BWWPFTNHCSZSAE-MZTFZBDOSA-N 0 0 158.197 0.877 10 0 ACAERN CO[C@H](C)[C@@H](O)Cc1nnc(C)n1C 689667651 572557473 /nfs/dbraw/zinc/55/74/73/572557473.db2.gz KOSFOQOGRIEANT-SVRRBLITSA-N 0 0 199.254 0.062 10 0 ACAERN C[NH+](C)C[C@@H]1CC[C@H](CC(=O)[O-])C1=O 238320613 572557488 /nfs/dbraw/zinc/55/74/88/572557488.db2.gz DVBNAIAXYBMJCQ-SFYZADRCSA-N 0 0 199.250 0.618 10 0 ACAERN C/C=C(\F)C(=O)NC(N)=O 307810369 572557551 /nfs/dbraw/zinc/55/75/51/572557551.db2.gz IDSVGYHFJITZTL-IHWYPQMZSA-N 0 0 146.121 0.055 10 0 ACAERN C[C@H](O)CCN1C[C@@H]2CC[C@H]2C1=O 251258501 572557572 /nfs/dbraw/zinc/55/75/72/572557572.db2.gz VPJSAZBGASETBI-XHNCKOQMSA-N 0 0 183.251 0.626 10 0 ACAERN CCSC[C@H]([NH2+]C)C(=O)[O-] 45553503 572557573 /nfs/dbraw/zinc/55/75/73/572557573.db2.gz VSPJCWXREJQPMJ-YFKPBYRVSA-N 0 0 163.242 0.412 10 0 ACAERN CC[C@H](C)[C@H](O)CN1C(=O)CCC1=O 87538952 572557582 /nfs/dbraw/zinc/55/75/82/572557582.db2.gz SDGSJEJYBUSQFE-JGVFFNPUSA-N 0 0 199.250 0.542 10 0 ACAERN CC[C@@H](O)/C=C(\C)CO 307809539 572557597 /nfs/dbraw/zinc/55/75/97/572557597.db2.gz MOOPLMYWYUEBBW-PTYLAXBQSA-N 0 0 130.187 0.696 10 0 ACAERN COC(=O)N[C@H](CO)C(C)(C)C 238320281 572557673 /nfs/dbraw/zinc/55/76/73/572557673.db2.gz OMXKGOXSTCSGII-ZCFIWIBFSA-N 0 0 175.228 0.749 10 0 ACAERN CNC(=O)[C@H](C)C[C@@H](O)C(C)C 238319884 572557710 /nfs/dbraw/zinc/55/77/10/572557710.db2.gz ZLWVTVVWCVRZDT-HTQZYQBOSA-N 0 0 173.256 0.776 10 0 ACAERN COC1CC([C@@H]2C(N)=NC(=O)N2C)C1 714496857 572557786 /nfs/dbraw/zinc/55/77/86/572557786.db2.gz BKFJGBZQABCKDT-KPGICGJXSA-N 0 0 197.238 0.412 10 0 ACAERN O=C([O-])C[C@H](O)C[NH+]1CCCCC1 84450437 572557809 /nfs/dbraw/zinc/55/78/09/572557809.db2.gz DEDVJAVTNSBPGC-QMMMGPOBSA-N 0 0 187.239 0.308 10 0 ACAERN CC[C@H]1C[C@@H](C(C)=O)N(CCO)C1=O 238320080 572557831 /nfs/dbraw/zinc/55/78/31/572557831.db2.gz PVNUMVBRJBDCAH-IUCAKERBSA-N 0 0 199.250 0.195 10 0 ACAERN CC[C@H](C)[C@H](O)CN1CCOC1=O 87539030 572557838 /nfs/dbraw/zinc/55/78/38/572557838.db2.gz MIGHQTXZYGDDFX-JGVFFNPUSA-N 0 0 187.239 0.846 10 0 ACAERN CC(=O)CC(=O)N(C)CC1CC(O)C1 84452601 572557861 /nfs/dbraw/zinc/55/78/61/572557861.db2.gz URSBIRPNUKIRCG-UHFFFAOYSA-N 0 0 199.250 0.195 10 0 ACAERN COC(=O)N[C@H](O)Cc1ccccc1 238320417 572557867 /nfs/dbraw/zinc/55/78/67/572557867.db2.gz BTEIORHPVZKVHI-SECBINFHSA-N 0 0 195.218 0.904 10 0 ACAERN C[N@H+](CCC(=O)[O-])CC1CC(O)C1 84452184 572557878 /nfs/dbraw/zinc/55/78/78/572557878.db2.gz WBHJBHKBEOTGBZ-UHFFFAOYSA-N 0 0 187.239 0.164 10 0 ACAERN C=CS(=O)(=O)N(C)CCCOC 308061491 572557902 /nfs/dbraw/zinc/55/79/02/572557902.db2.gz WPJQCLNOSDGMAT-UHFFFAOYSA-N 0 0 193.268 0.428 10 0 ACAERN C[C@H](O)CCN1C[C@H]2CC[C@H]2C1=O 251258497 572557914 /nfs/dbraw/zinc/55/79/14/572557914.db2.gz VPJSAZBGASETBI-DJLDLDEBSA-N 0 0 183.251 0.626 10 0 ACAERN COC(=O)N[C@H](CO)c1ccco1 238320319 572557958 /nfs/dbraw/zinc/55/79/58/572557958.db2.gz SBZSYXZNBJAEEA-ZCFIWIBFSA-N 0 0 185.179 0.669 10 0 ACAERN O=C([O-])C[C@@H](O)C[NH+]1CCCCC1 84450435 572557994 /nfs/dbraw/zinc/55/79/94/572557994.db2.gz DEDVJAVTNSBPGC-MRVPVSSYSA-N 0 0 187.239 0.308 10 0 ACAERN COC(=O)/C=C\COC1CC1 713283735 572558029 /nfs/dbraw/zinc/55/80/29/572558029.db2.gz OXPOLIPNDPHXOK-IHWYPQMZSA-N 0 0 156.181 0.895 10 0 ACAERN C=C=CC[C@@H](NC(=O)OC)C(=O)OC 238320167 572558053 /nfs/dbraw/zinc/55/80/53/572558053.db2.gz RCSZPVNXHKKKGQ-SSDOTTSWSA-N 0 0 199.206 0.615 10 0 ACAERN C/C=C\C[C@H](O)C(=O)OCC 205126578 572558114 /nfs/dbraw/zinc/55/81/14/572558114.db2.gz BWWPFTNHCSZSAE-GLCRXLCDSA-N 0 0 158.197 0.877 10 0 ACAERN C[N@H+](C/C=C/C(=O)[O-])CC1CC(O)C1 84452338 572558117 /nfs/dbraw/zinc/55/81/17/572558117.db2.gz FYTSEYLXNMJGCY-NSCUHMNNSA-N 0 0 199.250 0.330 10 0 ACAERN CC[C@H](C)[C@@H](O)Cn1cccnc1=O 87538990 572558132 /nfs/dbraw/zinc/55/81/32/572558132.db2.gz JXDMLJSQXIWGOU-IUCAKERBSA-N 0 0 196.250 0.650 10 0 ACAERN CC[C@H](O)/C=C(\C)CO 307809537 572558082 /nfs/dbraw/zinc/55/80/82/572558082.db2.gz MOOPLMYWYUEBBW-KNIZRNDPSA-N 0 0 130.187 0.696 10 0 ACAERN COC(=O)[C@@H](N[C@H](C)CO)C(C)C 238320177 572558086 /nfs/dbraw/zinc/55/80/86/572558086.db2.gz VGRDGNQYTJLMNE-SFYZADRCSA-N 0 0 189.255 0.154 10 0 ACAERN CC[C@@H](C)[C@@H](O)CN1CCOC1=O 87539031 572558154 /nfs/dbraw/zinc/55/81/54/572558154.db2.gz MIGHQTXZYGDDFX-SFYZADRCSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@H](O)[C@H](C)C/C=C\CO 307809726 572558251 /nfs/dbraw/zinc/55/82/51/572558251.db2.gz OMNXGJIKWHVHLV-WLFSLNMXSA-N 0 0 144.214 0.942 10 0 ACAERN CCSC[C@@H]([NH2+]C)C(=O)[O-] 45553504 572558284 /nfs/dbraw/zinc/55/82/84/572558284.db2.gz VSPJCWXREJQPMJ-RXMQYKEDSA-N 0 0 163.242 0.412 10 0 ACAERN CCNC(=O)N(C)CC1CC(O)C1 84453353 572558303 /nfs/dbraw/zinc/55/83/03/572558303.db2.gz GVVGLKXTXRELCH-UHFFFAOYSA-N 0 0 186.255 0.419 10 0 ACAERN CCSCCNc1ncc(N)cn1 393544347 572558314 /nfs/dbraw/zinc/55/83/14/572558314.db2.gz BQAPFQRPLRNMFP-UHFFFAOYSA-N 0 0 198.295 0.646 10 0 ACAERN CCCC(=O)COC(=O)[C@H](C)O 308061751 572558354 /nfs/dbraw/zinc/55/83/54/572558354.db2.gz WTZYDQPVMOPWHP-LURJTMIESA-N 0 0 174.196 0.280 10 0 ACAERN CO[C@H](C)[C@H](O)Cc1nnc(C)n1C 689667643 572558367 /nfs/dbraw/zinc/55/83/67/572558367.db2.gz KOSFOQOGRIEANT-HTRCEHHLSA-N 0 0 199.254 0.062 10 0 ACAERN CN[C@@H](C(N)=O)[C@H](F)c1ccccc1 238319926 572558397 /nfs/dbraw/zinc/55/83/97/572558397.db2.gz GVDSLHAZUCXGLB-RKDXNWHRSA-N 0 0 196.225 0.771 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]2CCC[C@H]12 251284786 572558504 /nfs/dbraw/zinc/55/85/04/572558504.db2.gz NATUQOVUJXHADR-BIIVOSGPSA-N 0 0 169.224 0.707 10 0 ACAERN CC[C@@H](C)[C@@H](O)Cn1ncccc1=O 87539142 572558518 /nfs/dbraw/zinc/55/85/18/572558518.db2.gz ISQCJSVMAULZJR-BDAKNGLRSA-N 0 0 196.250 0.650 10 0 ACAERN C[C@H](O)[C@@H](C)C/C=C\CO 307809725 572558519 /nfs/dbraw/zinc/55/85/19/572558519.db2.gz OMNXGJIKWHVHLV-FBJRUSGASA-N 0 0 144.214 0.942 10 0 ACAERN O=C([O-])[C@H](O)C[NH2+]C1CCCCC1 84450416 572558536 /nfs/dbraw/zinc/55/85/36/572558536.db2.gz WHWDYUGBPFRVCU-MRVPVSSYSA-N 0 0 187.239 0.354 10 0 ACAERN C=C/C(C)=C/CC(N)=O 307808379 572558541 /nfs/dbraw/zinc/55/85/41/572558541.db2.gz MBKPDBALFPOFGI-GQCTYLIASA-N 0 0 125.171 0.994 10 0 ACAERN CCN(CCO)C(=O)N1CCCC1 84435022 572558566 /nfs/dbraw/zinc/55/85/66/572558566.db2.gz NTTVTZYRAVHWDQ-UHFFFAOYSA-N 0 0 186.255 0.516 10 0 ACAERN Cn1cc(N)c(C(=O)OC2CC2)n1 713283280 572558575 /nfs/dbraw/zinc/55/85/75/572558575.db2.gz JFZGFCDYFLIAEM-UHFFFAOYSA-N 0 0 181.195 0.322 10 0 ACAERN COC(=O)CC(=O)CC[C@@H](C)O 238318797 572558684 /nfs/dbraw/zinc/55/86/84/572558684.db2.gz KEFVEHKVANZMNW-ZCFIWIBFSA-N 0 0 174.196 0.280 10 0 ACAERN COC(=O)CC(=O)CC[C@H](C)O 238318824 572558742 /nfs/dbraw/zinc/55/87/42/572558742.db2.gz KEFVEHKVANZMNW-LURJTMIESA-N 0 0 174.196 0.280 10 0 ACAERN CO[C@@H](C)[C@@H](O)Cc1nnc(C)n1C 689667654 572558779 /nfs/dbraw/zinc/55/87/79/572558779.db2.gz KOSFOQOGRIEANT-XPUUQOCRSA-N 0 0 199.254 0.062 10 0 ACAERN Cc1ccnn1CCS(C)(=O)=O 69684284 572558780 /nfs/dbraw/zinc/55/87/80/572558780.db2.gz PTCWCJRPDGMRDH-UHFFFAOYSA-N 0 0 188.252 0.236 10 0 ACAERN COC(=O)N(C)CC1CC(O)C1 84453356 572559891 /nfs/dbraw/zinc/55/98/91/572559891.db2.gz AXXSVYJUDIEDMK-UHFFFAOYSA-N 0 0 173.212 0.456 10 0 ACAERN COC(=O)N[C@H]1C=C[C@@H](OC(C)=O)C1 238318360 572558838 /nfs/dbraw/zinc/55/88/38/572558838.db2.gz JYVLQAOYARGCOM-JGVFFNPUSA-N 0 0 199.206 0.603 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N(C)CC1CC(O)C1 84453187 572558900 /nfs/dbraw/zinc/55/89/00/572558900.db2.gz KUQLWSKUPPNOES-NFTFJBJSSA-N 0 0 197.278 0.872 10 0 ACAERN CC(C)[C@@H](O)CO[C@H]1CCOC1 87539718 572558903 /nfs/dbraw/zinc/55/89/03/572558903.db2.gz XGLMDKYSIBZIDX-IUCAKERBSA-N 0 0 174.240 0.809 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]Cc2csnc21 74283807 572558942 /nfs/dbraw/zinc/55/89/42/572558942.db2.gz JFQCNOGVXDRVOC-YFKPBYRVSA-N 0 0 184.220 0.415 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+][C@H]2CCC[C@@H]12 251332818 572558993 /nfs/dbraw/zinc/55/89/93/572558993.db2.gz PGEPEIBCHPXDFM-CSMHCCOUSA-N 0 0 169.224 0.849 10 0 ACAERN CNC(=O)[C@H](C(=O)OC)C(F)(F)F 238319673 572558997 /nfs/dbraw/zinc/55/89/97/572558997.db2.gz MEFLPEBAPMXZAD-GSVOUGTGSA-N 0 0 199.128 0.084 10 0 ACAERN CCOC(=O)N(C)CC1CC(O)C1 84453359 572559009 /nfs/dbraw/zinc/55/90/09/572559009.db2.gz AOARUMFNCBODDM-UHFFFAOYSA-N 0 0 187.239 0.846 10 0 ACAERN C/C=C/C(=O)N(C)CC1CC(O)C1 84453036 572559044 /nfs/dbraw/zinc/55/90/44/572559044.db2.gz PVKUXYAVMBCXOU-ONEGZZNKSA-N 0 0 183.251 0.792 10 0 ACAERN COC(=O)CC(=O)[C@H](C)[C@H](C)O 238320279 572559062 /nfs/dbraw/zinc/55/90/62/572559062.db2.gz DJTBYUWQZDYBEK-RITPCOANSA-N 0 0 174.196 0.136 10 0 ACAERN COC(=O)CC(=O)[C@@H](C)[C@H](C)O 238319905 572559084 /nfs/dbraw/zinc/55/90/84/572559084.db2.gz DJTBYUWQZDYBEK-WDSKDSINSA-N 0 0 174.196 0.136 10 0 ACAERN C/C=C/C[C@@H](O)C(=O)OCC 205126563 572559118 /nfs/dbraw/zinc/55/91/18/572559118.db2.gz BWWPFTNHCSZSAE-OHCKJTPYSA-N 0 0 158.197 0.877 10 0 ACAERN Cc1cc([C@@H](C)N(O)C(N)=O)[nH]n1 74283910 572559176 /nfs/dbraw/zinc/55/91/76/572559176.db2.gz AMBBKMYKKMUTBY-RXMQYKEDSA-N 0 0 184.199 0.549 10 0 ACAERN C[C@@H](C(=O)[O-])[N@H+](C)CC1CC(O)C1 84452208 572559203 /nfs/dbraw/zinc/55/92/03/572559203.db2.gz RLVBWPFMZMTLNA-KKMMWDRVSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N(C)CC1CC(O)C1 84453185 572559221 /nfs/dbraw/zinc/55/92/21/572559221.db2.gz KUQLWSKUPPNOES-WOOKNIGNSA-N 0 0 197.278 0.872 10 0 ACAERN CC[C@@]1(C(=O)[O-])CCN(C)C[C@H]1[NH3+] 251340519 572559264 /nfs/dbraw/zinc/55/92/64/572559264.db2.gz ZLLFTLLSRKJDFJ-VXNVDRBHSA-N 0 0 186.255 0.130 10 0 ACAERN CCCN[C@@H](CSC)C(=O)OC 45595367 572559304 /nfs/dbraw/zinc/55/93/04/572559304.db2.gz IYQSPKLCVXUQNX-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN CNC(=O)CC(=O)Cc1cccnc1 238323050 572559400 /nfs/dbraw/zinc/55/94/00/572559400.db2.gz SHOJCJLDQGQWBV-UHFFFAOYSA-N 0 0 192.218 0.329 10 0 ACAERN N[C@H](CC(F)(F)F)C(=O)OC1CC1 713283653 572559418 /nfs/dbraw/zinc/55/94/18/572559418.db2.gz ZZSXLHRVBFPRSA-RXMQYKEDSA-N 0 0 197.156 0.972 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])[C@H]2CCC[C@H]21 251285516 572559480 /nfs/dbraw/zinc/55/94/80/572559480.db2.gz NBZCYQGWBWWNBT-KCQQBQQISA-N 0 0 141.170 0.198 10 0 ACAERN Cl/C=C\CNC1COC1 307813354 572559546 /nfs/dbraw/zinc/55/95/46/572559546.db2.gz QBUXKMKAOYPIJX-UPHRSURJSA-N 0 0 147.605 0.727 10 0 ACAERN Cc1ccc(CO)c(N(C)CCO)n1 688708769 572559633 /nfs/dbraw/zinc/55/96/33/572559633.db2.gz ABNAXOZRDJNDRY-UHFFFAOYSA-N 0 0 196.250 0.311 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]2CCC[C@@H]21 251284795 572559644 /nfs/dbraw/zinc/55/96/44/572559644.db2.gz NATUQOVUJXHADR-GJMOJQLCSA-N 0 0 169.224 0.707 10 0 ACAERN C/C=C\C(=O)N[C@@H]1[C@H]2COC[C@H]21 308061708 572559650 /nfs/dbraw/zinc/55/96/50/572559650.db2.gz WRAUHCULCRRTNN-IYJLGBBZSA-N 0 0 167.208 0.324 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]Cc2csnc21 74283805 572559745 /nfs/dbraw/zinc/55/97/45/572559745.db2.gz JFQCNOGVXDRVOC-RXMQYKEDSA-N 0 0 184.220 0.415 10 0 ACAERN CC[C@@H](Oc1cccnc1F)C(N)=O 87542402 572559807 /nfs/dbraw/zinc/55/98/07/572559807.db2.gz XBIXRZKZKVHGOD-ZCFIWIBFSA-N 0 0 198.197 0.863 10 0 ACAERN C/C=C/C(=O)N(CC)C[C@@H](C)O 308061463 572559905 /nfs/dbraw/zinc/55/99/05/572559905.db2.gz WOECFXUWOYGKEK-YZCDNWJKSA-N 0 0 171.240 0.792 10 0 ACAERN COC(=O)[C@H](C=C[C@@H](C)O)C(C)=O 238328349 572559940 /nfs/dbraw/zinc/55/99/40/572559940.db2.gz PTTWMJILXPMUDS-IPNZIGHJSA-N 0 0 186.207 0.302 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N(C)CC1CC(O)C1 84453192 572559947 /nfs/dbraw/zinc/55/99/47/572559947.db2.gz KUQLWSKUPPNOES-AUXWQGHOSA-N 0 0 197.278 0.872 10 0 ACAERN Nc1c[nH]c(C(=O)OC2CC2)c1 713283940 572559963 /nfs/dbraw/zinc/55/99/63/572559963.db2.gz RAQNLBZGTSQXFH-UHFFFAOYSA-N 0 0 166.180 0.916 10 0 ACAERN Cc1cc(C[C@H](C[NH3+])C(=O)[O-])no1 74284050 572563638 /nfs/dbraw/zinc/56/36/38/572563638.db2.gz BCHQHQIJVYKWAP-ZCFIWIBFSA-N 0 0 184.195 0.185 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]Cc2sncc21 74283797 572559988 /nfs/dbraw/zinc/55/99/88/572559988.db2.gz JVYSGQXHZNPCGK-RXMQYKEDSA-N 0 0 184.220 0.415 10 0 ACAERN COC(=O)OCCCC[C@@H](O)CO 238326215 572560089 /nfs/dbraw/zinc/56/00/89/572560089.db2.gz RUOCBSSEJDAMQP-SSDOTTSWSA-N 0 0 192.211 0.293 10 0 ACAERN C[C@@H](N)c1nnc(N[C@@H]2CCOC2)o1 235158071 572560130 /nfs/dbraw/zinc/56/01/30/572560130.db2.gz GJLXYQGSZYCICK-PHDIDXHHSA-N 0 0 198.226 0.290 10 0 ACAERN CN(CC1CC(O)C1)C(=O)NC1CC1 84453351 572560147 /nfs/dbraw/zinc/56/01/47/572560147.db2.gz HRSSPZONPNSSAR-UHFFFAOYSA-N 0 0 198.266 0.561 10 0 ACAERN COC(=O)[C@@H](O)/C=C/c1ccco1 238325184 572560152 /nfs/dbraw/zinc/56/01/52/572560152.db2.gz KJYQVXXJVNBGFT-ZJELKQJVSA-N 0 0 182.175 0.827 10 0 ACAERN CN(Cc1ncon1)CC1CC(O)C1 84453937 572560160 /nfs/dbraw/zinc/56/01/60/572560160.db2.gz ZTYVSPDYVOJOJI-UHFFFAOYSA-N 0 0 197.238 0.272 10 0 ACAERN CCc1cc(=O)n(C[C@@H]2CCC[NH2+]2)[n-]1 250537542 572560172 /nfs/dbraw/zinc/56/01/72/572560172.db2.gz XZLWUSCHHWNPDZ-VIFPVBQESA-N 0 0 195.266 0.903 10 0 ACAERN COC(=O)OCCC[C@H](C)O 238326266 572560187 /nfs/dbraw/zinc/56/01/87/572560187.db2.gz RSLDFQHIIBVYOH-LURJTMIESA-N 0 0 162.185 0.930 10 0 ACAERN O=S1(=O)C=C[C@@H](OC2CC2)C1 713283271 572560191 /nfs/dbraw/zinc/56/01/91/572560191.db2.gz ITMQZGJKRSVISD-SSDOTTSWSA-N 0 0 174.221 0.476 10 0 ACAERN COC(=O)OC/C=C/[C@@H](C)O 238325980 572560356 /nfs/dbraw/zinc/56/03/56/572560356.db2.gz IIRUJAUZCGQKPD-FCJGRKLLSA-N 0 0 160.169 0.706 10 0 ACAERN COC(=O)CCCC1=NO[C@H](O)C1 238325430 572560370 /nfs/dbraw/zinc/56/03/70/572560370.db2.gz VWPMVEKMWKBBFD-QMMMGPOBSA-N 0 0 187.195 0.424 10 0 ACAERN CC(C)[C@H](O)CO[C@H]1CCOC1 87539717 572560383 /nfs/dbraw/zinc/56/03/83/572560383.db2.gz XGLMDKYSIBZIDX-DTWKUNHWSA-N 0 0 174.240 0.809 10 0 ACAERN COC(=O)OCCC[C@@H](C)O 238326250 572560391 /nfs/dbraw/zinc/56/03/91/572560391.db2.gz RSLDFQHIIBVYOH-ZCFIWIBFSA-N 0 0 162.185 0.930 10 0 ACAERN COC(=O)O[C@H](C)CCCO 238327329 572560423 /nfs/dbraw/zinc/56/04/23/572560423.db2.gz UQEDFQBDUKTNET-ZCFIWIBFSA-N 0 0 162.185 0.930 10 0 ACAERN COC(=O)C[C@@H](C)[C@H](O)C(C)=O 238325864 572560439 /nfs/dbraw/zinc/56/04/39/572560439.db2.gz KCFOZLOPRSVPLF-XRGYYRRGSA-N 0 0 174.196 0.136 10 0 ACAERN Cc1nnc(CC2([C@@H](C)O)CC2)n1C 689670506 572560490 /nfs/dbraw/zinc/56/04/90/572560490.db2.gz VGAZHLLOMWDILX-SSDOTTSWSA-N 0 0 195.266 0.827 10 0 ACAERN COC(=O)[C@@H](O)c1ccnc(OC)c1 238325585 572560495 /nfs/dbraw/zinc/56/04/95/572560495.db2.gz OUJOJGMVYCJMFI-QMMMGPOBSA-N 0 0 197.190 0.297 10 0 ACAERN C[NH+](C)C[P@@](=O)([O-])OCCCO 238328615 572560512 /nfs/dbraw/zinc/56/05/12/572560512.db2.gz PYFPRSWNWHCLHT-UHFFFAOYSA-N 0 0 197.171 0.090 10 0 ACAERN CC(C)[C@@H](O)CO[C@@H]1CCOC1 87539716 572560530 /nfs/dbraw/zinc/56/05/30/572560530.db2.gz XGLMDKYSIBZIDX-BDAKNGLRSA-N 0 0 174.240 0.809 10 0 ACAERN CNC(=O)CC[C@H](C)NC(C)=O 238326518 572560535 /nfs/dbraw/zinc/56/05/35/572560535.db2.gz UBNSKVSQBFGSDL-LURJTMIESA-N 0 0 172.228 0.037 10 0 ACAERN COC(=O)OC(C)(C)CCO 238325831 572560549 /nfs/dbraw/zinc/56/05/49/572560549.db2.gz ZPJALOFRCJMDMX-UHFFFAOYSA-N 0 0 162.185 0.930 10 0 ACAERN [NH3+]Cc1ccc(OCC(=O)[O-])cc1F 87542657 572560567 /nfs/dbraw/zinc/56/05/67/572560567.db2.gz YQBRCMJTPLJAPL-UHFFFAOYSA-N 0 0 199.181 0.748 10 0 ACAERN COC(=O)C[C@@H](C)n1cc(C=O)cn1 238326162 572560576 /nfs/dbraw/zinc/56/05/76/572560576.db2.gz YUSOQWILNQMPOQ-SSDOTTSWSA-N 0 0 196.206 0.820 10 0 ACAERN COC(=O)OC/C=C/CCO 238326772 572560595 /nfs/dbraw/zinc/56/05/95/572560595.db2.gz WXNPRUDDGNLZCF-DUXPYHPUSA-N 0 0 160.169 0.708 10 0 ACAERN COC(C)(C)C(=O)[C@@H](O)CC(C)=O 238327180 572560650 /nfs/dbraw/zinc/56/06/50/572560650.db2.gz DLLZUESEWFLBNK-ZETCQYMHSA-N 0 0 188.223 0.321 10 0 ACAERN CCc1cc(=O)n(C[C@H]2CCC[NH2+]2)[n-]1 250537539 572560657 /nfs/dbraw/zinc/56/06/57/572560657.db2.gz XZLWUSCHHWNPDZ-SECBINFHSA-N 0 0 195.266 0.903 10 0 ACAERN COC(=O)CCCC[C@@H]1CNC(=O)C1 238327552 572560670 /nfs/dbraw/zinc/56/06/70/572560670.db2.gz HQKTZEGDBIFFKN-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN COC(=O)OC[C@H]1CCC(=O)N1 238326706 572560693 /nfs/dbraw/zinc/56/06/93/572560693.db2.gz SPSBJBONEZTQEO-RXMQYKEDSA-N 0 0 173.168 0.048 10 0 ACAERN C[NH+](C)C[C@]1(CC(=O)[O-])CCCC1=O 238328387 572560728 /nfs/dbraw/zinc/56/07/28/572560728.db2.gz IXNONJXVBZWUIJ-SNVBAGLBSA-N 0 0 199.250 0.762 10 0 ACAERN COC(=O)C[C@@H](C)n1nccc1N 238326264 572560732 /nfs/dbraw/zinc/56/07/32/572560732.db2.gz WWUZDZSMTXMFDL-ZCFIWIBFSA-N 0 0 183.211 0.589 10 0 ACAERN C/C=C\C(=O)N(C)CC1(CO)CC1 393544419 572560741 /nfs/dbraw/zinc/56/07/41/572560741.db2.gz BVOXIHMWJRCPQK-ARJAWSKDSA-N 0 0 183.251 0.793 10 0 ACAERN C[NH+](C)C[C@H]1CC[C@@H](CC(=O)[O-])C1=O 238326426 572560755 /nfs/dbraw/zinc/56/07/55/572560755.db2.gz DVBNAIAXYBMJCQ-JGVFFNPUSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@H](c1ccnn1C)N(O)C(N)=O 74283940 572560774 /nfs/dbraw/zinc/56/07/74/572560774.db2.gz VXKMPNIBYZTLJS-RXMQYKEDSA-N 0 0 184.199 0.251 10 0 ACAERN CCOC(=O)[C@@H](F)CN(C)C 206662084 572560847 /nfs/dbraw/zinc/56/08/47/572560847.db2.gz KTKIAYFWDXULSM-LURJTMIESA-N 0 0 163.192 0.449 10 0 ACAERN COCC(=C=CCO)COC 238325591 572560935 /nfs/dbraw/zinc/56/09/35/572560935.db2.gz GAAZKKAHKLBYMC-UHFFFAOYSA-N 0 0 158.197 0.353 10 0 ACAERN CNC(=O)CCOc1cccnc1F 87542395 572560936 /nfs/dbraw/zinc/56/09/36/572560936.db2.gz NMKKNVWRLNISMS-UHFFFAOYSA-N 0 0 198.197 0.736 10 0 ACAERN COC[C@@H](O)[C@H](C)C(OC)OC 238328284 572561035 /nfs/dbraw/zinc/56/10/35/572561035.db2.gz ZMYVIXNIVSYDRC-NKWVEPMBSA-N 0 0 178.228 0.249 10 0 ACAERN COC(=O)C[C@@H](C)n1cc(CO)cn1 238326226 572561050 /nfs/dbraw/zinc/56/10/50/572561050.db2.gz ZBRGLHNSDJGDFD-SSDOTTSWSA-N 0 0 198.222 0.500 10 0 ACAERN COC1CC(Nc2ccc(N)nn2)C1 234766331 572561066 /nfs/dbraw/zinc/56/10/66/572561066.db2.gz YAKRPJLWKORENH-UHFFFAOYSA-N 0 0 194.238 0.648 10 0 ACAERN C[C@H](O)CCCn1cncn1 45620848 572561084 /nfs/dbraw/zinc/56/10/84/572561084.db2.gz KQSJOZBQEHPRIG-ZETCQYMHSA-N 0 0 155.201 0.439 10 0 ACAERN COCCC(=O)CC[C@H](O)OC 238328669 572561131 /nfs/dbraw/zinc/56/11/31/572561131.db2.gz BKPDFBNCCXKMIY-MRVPVSSYSA-N 0 0 176.212 0.337 10 0 ACAERN COC(=O)OC[C@@H]1CCC(=O)N1 238326606 572561186 /nfs/dbraw/zinc/56/11/86/572561186.db2.gz SPSBJBONEZTQEO-YFKPBYRVSA-N 0 0 173.168 0.048 10 0 ACAERN COC(=O)c1ccoc1[C@H](N)CO 238325783 572561216 /nfs/dbraw/zinc/56/12/16/572561216.db2.gz KTZLLZSAUTUQEC-ZCFIWIBFSA-N 0 0 185.179 0.058 10 0 ACAERN NC(=O)CCOc1cccnc1F 87542394 572561226 /nfs/dbraw/zinc/56/12/26/572561226.db2.gz DASCWFZUONXWOR-UHFFFAOYSA-N 0 0 184.170 0.475 10 0 ACAERN CN(C)C(=O)COc1cccnc1F 87542513 572561231 /nfs/dbraw/zinc/56/12/31/572561231.db2.gz FVHIQVZRGBMCPM-UHFFFAOYSA-N 0 0 198.197 0.688 10 0 ACAERN C[C@@H](O)C(=O)OCc1ccon1 308063288 572561283 /nfs/dbraw/zinc/56/12/83/572561283.db2.gz XKJLJWWUXNQMPJ-RXMQYKEDSA-N 0 0 171.152 0.099 10 0 ACAERN COc1ccc(N)c(OCCO)c1 87544255 572561285 /nfs/dbraw/zinc/56/12/85/572561285.db2.gz WPYYVYWPGBRGKW-UHFFFAOYSA-N 0 0 183.207 0.649 10 0 ACAERN CNC(=O)CC[C@@H](C)NC(C)=O 238326352 572561308 /nfs/dbraw/zinc/56/13/08/572561308.db2.gz UBNSKVSQBFGSDL-ZCFIWIBFSA-N 0 0 172.228 0.037 10 0 ACAERN COC(=O)CCCC[C@@H]1CCC(=O)N1 238327488 572561319 /nfs/dbraw/zinc/56/13/19/572561319.db2.gz RNVVPCCLTSKIBY-MRVPVSSYSA-N 0 0 199.250 0.998 10 0 ACAERN COC(=O)c1cn(CCCO)cn1 238326593 572561360 /nfs/dbraw/zinc/56/13/60/572561360.db2.gz OOCRGMAXLQNTSV-UHFFFAOYSA-N 0 0 184.195 0.052 10 0 ACAERN C/C=C/CS(=O)(=O)[C@H](C)[C@@H](C)O 308062180 572561396 /nfs/dbraw/zinc/56/13/96/572561396.db2.gz WUPFHQRXWCVHNH-IVZJMYDKSA-N 0 0 192.280 0.747 10 0 ACAERN CC[S@@](=N)CC[C@@H]([NH3+])C(=O)[O-] 238325269 572561407 /nfs/dbraw/zinc/56/14/07/572561407.db2.gz AVVCUVFAUXHETJ-BLTYZCFWSA-N 0 0 178.257 0.189 10 0 ACAERN COC(=O)OCCCC[C@H](O)CO 238326228 572561417 /nfs/dbraw/zinc/56/14/17/572561417.db2.gz RUOCBSSEJDAMQP-ZETCQYMHSA-N 0 0 192.211 0.293 10 0 ACAERN C[C@@H](c1ccnn1C)N(O)C(N)=O 74283937 572561451 /nfs/dbraw/zinc/56/14/51/572561451.db2.gz VXKMPNIBYZTLJS-YFKPBYRVSA-N 0 0 184.199 0.251 10 0 ACAERN CCN[C@H](CCSC)C(=O)OC 84585612 572561454 /nfs/dbraw/zinc/56/14/54/572561454.db2.gz MIOQQDLHUXTGOA-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN CC(C)[C@H](O)CO[C@@H]1CCOC1 87539715 572561482 /nfs/dbraw/zinc/56/14/82/572561482.db2.gz XGLMDKYSIBZIDX-RKDXNWHRSA-N 0 0 174.240 0.809 10 0 ACAERN CCn1nncc1C(=O)[C@H](O)C1CC1 300926274 572561522 /nfs/dbraw/zinc/56/15/22/572561522.db2.gz ULZKNPLSADGUGF-MRVPVSSYSA-N 0 0 195.222 0.252 10 0 ACAERN COCC[C@H](C)C(=O)C(=O)OC 238325170 572561523 /nfs/dbraw/zinc/56/15/23/572561523.db2.gz QHBHMHUKAFHJEL-LURJTMIESA-N 0 0 174.196 0.401 10 0 ACAERN COC(=O)O[C@@H](C)CCCO 238326971 572561546 /nfs/dbraw/zinc/56/15/46/572561546.db2.gz UQEDFQBDUKTNET-LURJTMIESA-N 0 0 162.185 0.930 10 0 ACAERN COC[C@@H](O)COCc1ccco1 238327272 572561591 /nfs/dbraw/zinc/56/15/91/572561591.db2.gz TUBNEDQMXPZIBJ-MRVPVSSYSA-N 0 0 186.207 0.804 10 0 ACAERN C/C=C/CS(=O)(=O)[C@H](C)[C@H](C)O 308062181 572561616 /nfs/dbraw/zinc/56/16/16/572561616.db2.gz WUPFHQRXWCVHNH-ODAVYXMRSA-N 0 0 192.280 0.747 10 0 ACAERN C[C@@H](COc1cccnc1F)C(N)=O 87542508 572561629 /nfs/dbraw/zinc/56/16/29/572561629.db2.gz ZWXHRFHOXCGYDJ-LURJTMIESA-N 0 0 198.197 0.721 10 0 ACAERN C[C@H](COc1cccnc1F)C(N)=O 87542509 572561640 /nfs/dbraw/zinc/56/16/40/572561640.db2.gz ZWXHRFHOXCGYDJ-ZCFIWIBFSA-N 0 0 198.197 0.721 10 0 ACAERN C/C=C\CN(C)Cc1nc[nH]n1 308062786 572561649 /nfs/dbraw/zinc/56/16/49/572561649.db2.gz XCYOSJFUGIBNFG-ARJAWSKDSA-N 0 0 166.228 0.813 10 0 ACAERN COC(=O)c1cn([C@@H](C)CO)cn1 238326628 572561664 /nfs/dbraw/zinc/56/16/64/572561664.db2.gz DDYOIUBCIOCFLS-LURJTMIESA-N 0 0 184.195 0.223 10 0 ACAERN Cc1cc([C@H](C)N(O)C(N)=O)[nH]n1 74283911 572561670 /nfs/dbraw/zinc/56/16/70/572561670.db2.gz AMBBKMYKKMUTBY-YFKPBYRVSA-N 0 0 184.199 0.549 10 0 ACAERN COC(=O)OC/C=C/[C@H](C)O 238325991 572561708 /nfs/dbraw/zinc/56/17/08/572561708.db2.gz IIRUJAUZCGQKPD-YUDCMIJISA-N 0 0 160.169 0.706 10 0 ACAERN C[C@H](O)C(=O)OCc1ccon1 308063290 572561709 /nfs/dbraw/zinc/56/17/09/572561709.db2.gz XKJLJWWUXNQMPJ-YFKPBYRVSA-N 0 0 171.152 0.099 10 0 ACAERN COC(=O)[C@@H](/C=C/CO)C(C)(C)O 238326908 572561786 /nfs/dbraw/zinc/56/17/86/572561786.db2.gz GHOFATSBNIPJNL-SMMXGFFBSA-N 0 0 188.223 0.095 10 0 ACAERN CC[S@](=N)CC[C@@H]([NH3+])C(=O)[O-] 238326145 572561826 /nfs/dbraw/zinc/56/18/26/572561826.db2.gz AVVCUVFAUXHETJ-GCXOYZPQSA-N 0 0 178.257 0.189 10 0 ACAERN COC(C)(C)C(=O)[C@H](O)CC(C)=O 238327192 572561869 /nfs/dbraw/zinc/56/18/69/572561869.db2.gz DLLZUESEWFLBNK-SSDOTTSWSA-N 0 0 188.223 0.321 10 0 ACAERN CC[C@H](Oc1cccnc1F)C(N)=O 87542401 572561871 /nfs/dbraw/zinc/56/18/71/572561871.db2.gz XBIXRZKZKVHGOD-LURJTMIESA-N 0 0 198.197 0.863 10 0 ACAERN COC(=S)N(C)CCC(N)=S 238325596 572561926 /nfs/dbraw/zinc/56/19/26/572561926.db2.gz OINNVNBRDCDAFQ-UHFFFAOYSA-N 0 0 192.309 0.526 10 0 ACAERN COC(=O)CCCC1=NO[C@@H](O)C1 238325418 572561976 /nfs/dbraw/zinc/56/19/76/572561976.db2.gz VWPMVEKMWKBBFD-MRVPVSSYSA-N 0 0 187.195 0.424 10 0 ACAERN C[NH2+][C@](C)(CCOC1CC1)C(=O)[O-] 713286340 572562042 /nfs/dbraw/zinc/56/20/42/572562042.db2.gz RJCFQKWWZAUBPX-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN CO[C@@H]1CCN(c2ccc(N)nn2)C1 234765000 572562044 /nfs/dbraw/zinc/56/20/44/572562044.db2.gz GYGVPGRYIVPBON-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN COC(=O)[C@H](C=C[C@H](C)O)C(C)=O 238328380 572562051 /nfs/dbraw/zinc/56/20/51/572562051.db2.gz PTTWMJILXPMUDS-KIEHPGSMSA-N 0 0 186.207 0.302 10 0 ACAERN C[C@@H]([C@@H](C)O)N1CCN(C)C1=O 84576763 572562076 /nfs/dbraw/zinc/56/20/76/572562076.db2.gz KWPFSEGJMYROHD-NKWVEPMBSA-N 0 0 172.228 0.123 10 0 ACAERN Cc1nnc(CC2([C@H](C)O)CC2)n1C 689670509 572562077 /nfs/dbraw/zinc/56/20/77/572562077.db2.gz VGAZHLLOMWDILX-ZETCQYMHSA-N 0 0 195.266 0.827 10 0 ACAERN COCCC(=O)CC(OC)OC 238328575 572562080 /nfs/dbraw/zinc/56/20/80/572562080.db2.gz SBXUDELWGGZCIV-UHFFFAOYSA-N 0 0 176.212 0.601 10 0 ACAERN C/C=C\CS(=O)(=O)[C@H](C)[C@@H](C)O 308062177 572562097 /nfs/dbraw/zinc/56/20/97/572562097.db2.gz WUPFHQRXWCVHNH-ILFIBXKGSA-N 0 0 192.280 0.747 10 0 ACAERN [NH3+][C@@H](Cc1ccc(OF)cc1)C(=O)[O-] 114515959 572562110 /nfs/dbraw/zinc/56/21/10/572562110.db2.gz IAFPYALJQSVPIM-QMMMGPOBSA-N 0 0 199.181 0.904 10 0 ACAERN CC[C@H](C)N(CCO)C(=O)NC 308063549 572562173 /nfs/dbraw/zinc/56/21/73/572562173.db2.gz XKWPNHNNCGVPND-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)OC 84475199 572562170 /nfs/dbraw/zinc/56/21/70/572562170.db2.gz YRVUEWAOLDBRAC-WDSKDSINSA-N 0 0 188.227 0.242 10 0 ACAERN COC[C@@H](O)[C@@H](C)C(OC)OC 238327683 572562258 /nfs/dbraw/zinc/56/22/58/572562258.db2.gz ZMYVIXNIVSYDRC-RNFRBKRXSA-N 0 0 178.228 0.249 10 0 ACAERN COC(=O)C[C@@H](C)[C@@H](O)C(C)=O 238325683 572562279 /nfs/dbraw/zinc/56/22/79/572562279.db2.gz KCFOZLOPRSVPLF-SVGQVSJJSA-N 0 0 174.196 0.136 10 0 ACAERN COC[C@@H](O)CSC[C@@H](C)O 238327371 572562213 /nfs/dbraw/zinc/56/22/13/572562213.db2.gz FRYKDWYCQDOLMY-RNFRBKRXSA-N 0 0 180.269 0.108 10 0 ACAERN CN(C=O)CNC(=O)c1ccccc1 238326438 572562289 /nfs/dbraw/zinc/56/22/89/572562289.db2.gz ICVDBXOISPRDOE-UHFFFAOYSA-N 0 0 192.218 0.462 10 0 ACAERN COC[C@@H](O)CSC[C@H](C)O 238327400 572562360 /nfs/dbraw/zinc/56/23/60/572562360.db2.gz FRYKDWYCQDOLMY-NKWVEPMBSA-N 0 0 180.269 0.108 10 0 ACAERN CCCCCNCC(=O)OC 84525369 572562442 /nfs/dbraw/zinc/56/24/42/572562442.db2.gz ZEOISNQTWHXQBV-UHFFFAOYSA-N 0 0 159.229 0.939 10 0 ACAERN C[C@@H]([NH2+][C@@H](CO)C(C)(C)C)C(=O)[O-] 221431927 572562469 /nfs/dbraw/zinc/56/24/69/572562469.db2.gz MSBQTENYESRKBT-RQJHMYQMSA-N 0 0 189.255 0.456 10 0 ACAERN CC[NH2+][C@](C)(COC1CC1)C(=O)[O-] 713286391 572562476 /nfs/dbraw/zinc/56/24/76/572562476.db2.gz SRHDZYISBUGVLC-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN COCc1ccccc1OC(=O)C=O 238330824 572562562 /nfs/dbraw/zinc/56/25/62/572562562.db2.gz HIGWIRWCVVQBQW-UHFFFAOYSA-N 0 0 194.186 0.937 10 0 ACAERN COCCOCC1(CO)CCC1 308062448 572562565 /nfs/dbraw/zinc/56/25/65/572562565.db2.gz WYEZLKJNKZMZLK-UHFFFAOYSA-N 0 0 174.240 0.812 10 0 ACAERN Cc1ncc(C[C@@H](C[NH3+])C(=O)[O-])o1 74284061 572562609 /nfs/dbraw/zinc/56/26/09/572562609.db2.gz FRUMAJDMQZMMHV-LURJTMIESA-N 0 0 184.195 0.185 10 0 ACAERN COC(C)(C)[C@H](C(=O)[O-])[NH+](C)C 238329996 572562613 /nfs/dbraw/zinc/56/26/13/572562613.db2.gz CPOXYAJOINJIBI-LURJTMIESA-N 0 0 175.228 0.426 10 0 ACAERN O=C1C[C@H](c2ccc(O)cc2)N1 114239445 572562633 /nfs/dbraw/zinc/56/26/33/572562633.db2.gz AWFPPFJWUIJGHH-MRVPVSSYSA-N 0 0 163.176 0.953 10 0 ACAERN COC(=O)[C@@H]1CC=C[C@H](OC(N)=O)C1 238330831 572562670 /nfs/dbraw/zinc/56/26/70/572562670.db2.gz OMZUKDIFOUSEFJ-RQJHMYQMSA-N 0 0 199.206 0.590 10 0 ACAERN CN[C@@](C)(COC1CC1)C(=O)OC 713285831 572562725 /nfs/dbraw/zinc/56/27/25/572562725.db2.gz MNDSWYBKFAWYKZ-VIFPVBQESA-N 0 0 187.239 0.317 10 0 ACAERN C/C=C/CN(C)Cc1nc[nH]n1 308062787 572562751 /nfs/dbraw/zinc/56/27/51/572562751.db2.gz XCYOSJFUGIBNFG-ONEGZZNKSA-N 0 0 166.228 0.813 10 0 ACAERN CS(=O)(=O)C[C@H](O)c1cc[nH]c1 69715688 572562764 /nfs/dbraw/zinc/56/27/64/572562764.db2.gz NZLSOKJHAYTSMR-ZETCQYMHSA-N 0 0 189.236 0.093 10 0 ACAERN CC[S@](N)(=O)=Nc1nc(C)no1 404573861 572562782 /nfs/dbraw/zinc/56/27/82/572562782.db2.gz MITZWDCQGFELNE-GFCCVEGCSA-N 0 0 190.228 0.371 10 0 ACAERN COC(=O)/C=C\[C@@H]1C[C@@H]1CCO 208490127 572562861 /nfs/dbraw/zinc/56/28/61/572562861.db2.gz FKKMEDLOSVGOMB-ZCMHJKFASA-N 0 0 170.208 0.734 10 0 ACAERN C[NH+](C)CCc1cnc(C(=O)[O-])o1 74284100 572562915 /nfs/dbraw/zinc/56/29/15/572562915.db2.gz GKXYQTQUSCXVSM-UHFFFAOYSA-N 0 0 184.195 0.477 10 0 ACAERN COC(C)(C[C@H](C)OC(N)=O)OC 238331577 572562917 /nfs/dbraw/zinc/56/29/17/572562917.db2.gz YPZLZLCCFGINLG-LURJTMIESA-N 0 0 191.227 0.869 10 0 ACAERN CC(C)(C)OC(=O)[C@@H]1C=CCN1 114503401 572562971 /nfs/dbraw/zinc/56/29/71/572562971.db2.gz UEXPMSITLUGIPA-ZETCQYMHSA-N 0 0 169.224 0.856 10 0 ACAERN Cc1nocc1CN=[S@@](C)(N)=O 404571672 572563001 /nfs/dbraw/zinc/56/30/01/572563001.db2.gz JNWIOSBBYXCIDR-GFCCVEGCSA-N 0 0 189.240 0.455 10 0 ACAERN COC(=O)C[C@@H](N)c1cc(F)co1 238330408 572563107 /nfs/dbraw/zinc/56/31/07/572563107.db2.gz WMLRQSUNKOGGBS-ZCFIWIBFSA-N 0 0 187.170 0.982 10 0 ACAERN CCN[C@](C)(COCC)C(=O)OC 84513544 572563154 /nfs/dbraw/zinc/56/31/54/572563154.db2.gz OVUFGXXKHVZLJS-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN CN[C@](C)(COC1CC1)C(=O)OC 713285830 572563188 /nfs/dbraw/zinc/56/31/88/572563188.db2.gz MNDSWYBKFAWYKZ-SECBINFHSA-N 0 0 187.239 0.317 10 0 ACAERN Cc1coc(C[C@H](C[NH3+])C(=O)[O-])n1 74284066 572563210 /nfs/dbraw/zinc/56/32/10/572563210.db2.gz GIQHXIXUDXNJAO-ZCFIWIBFSA-N 0 0 184.195 0.185 10 0 ACAERN COCc1csc([C@H](N)CO)n1 238331870 572563211 /nfs/dbraw/zinc/56/32/11/572563211.db2.gz NQFYZXJVBCNOLX-ZCFIWIBFSA-N 0 0 188.252 0.282 10 0 ACAERN Cc1nocc1CN=[S@](C)(N)=O 404571674 572563235 /nfs/dbraw/zinc/56/32/35/572563235.db2.gz JNWIOSBBYXCIDR-LBPRGKRZSA-N 0 0 189.240 0.455 10 0 ACAERN O=C([O-])[C@@H]1CCN([C@H]2CCC[NH2+]C2)C1 251291321 572563238 /nfs/dbraw/zinc/56/32/38/572563238.db2.gz NSAGZMUTPGGYEQ-BDAKNGLRSA-N 0 0 198.266 0.145 10 0 ACAERN COCC[C@](C)(O)/C=C/CO 238330899 572563264 /nfs/dbraw/zinc/56/32/64/572563264.db2.gz MZXROJQBYUDGQR-MPJRPATESA-N 0 0 160.213 0.322 10 0 ACAERN CC[C@H](C)N(C)C(=O)NCCO 308063173 572563392 /nfs/dbraw/zinc/56/33/92/572563392.db2.gz XHLSEQRPYDRSCV-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN O=C1C[C@@H](c2ccc(O)cc2)N1 114239442 572563419 /nfs/dbraw/zinc/56/34/19/572563419.db2.gz AWFPPFJWUIJGHH-QMMMGPOBSA-N 0 0 163.176 0.953 10 0 ACAERN O=C([O-])[C@@H]1CCN([C@@H]2CCC[NH2+]C2)C1 251291324 572563462 /nfs/dbraw/zinc/56/34/62/572563462.db2.gz NSAGZMUTPGGYEQ-RKDXNWHRSA-N 0 0 198.266 0.145 10 0 ACAERN CC1CC(C(=O)OCCCO)C1 308063562 572563495 /nfs/dbraw/zinc/56/34/95/572563495.db2.gz XMQSIFZUFUEMFJ-UHFFFAOYSA-N 0 0 172.224 0.958 10 0 ACAERN CC[S@@](N)(=O)=Nc1nc(C)no1 404573862 572563507 /nfs/dbraw/zinc/56/35/07/572563507.db2.gz MITZWDCQGFELNE-LBPRGKRZSA-N 0 0 190.228 0.371 10 0 ACAERN COCCc1c(CO)cccc1CO 238331667 572563603 /nfs/dbraw/zinc/56/36/03/572563603.db2.gz BYXFPVJCOVHJRN-UHFFFAOYSA-N 0 0 196.246 0.860 10 0 ACAERN COC(C)(C[C@@H](C)OC(N)=O)OC 238331563 572563676 /nfs/dbraw/zinc/56/36/76/572563676.db2.gz YPZLZLCCFGINLG-ZCFIWIBFSA-N 0 0 191.227 0.869 10 0 ACAERN COC(=O)C[C@@H](N)c1ccc(F)o1 238331910 572563738 /nfs/dbraw/zinc/56/37/38/572563738.db2.gz BUTBJTHCAYBSGD-RXMQYKEDSA-N 0 0 187.170 0.982 10 0 ACAERN COC(CC(=O)C=C(C)O)OC 238332499 572563751 /nfs/dbraw/zinc/56/37/51/572563751.db2.gz QLIQDMRJVZPKPX-UHFFFAOYSA-N 0 0 174.196 0.544 10 0 ACAERN C[NH2+]Cc1cccn1CC(=O)[O-] 238330407 572563786 /nfs/dbraw/zinc/56/37/86/572563786.db2.gz FJZQGXSHIMXFAN-UHFFFAOYSA-N 0 0 168.196 0.292 10 0 ACAERN COC(=O)C[C@@H]([NH3+])C1=NCC([O-])=C1 238330861 572563855 /nfs/dbraw/zinc/56/38/55/572563855.db2.gz TYMSINGYVHPBIZ-ZCFIWIBFSA-N 0 0 184.195 0.283 10 0 ACAERN O=C([O-])[C@@H](CCOC1CC1)[NH2+]C1CC1 713286602 572563866 /nfs/dbraw/zinc/56/38/66/572563866.db2.gz TYQWVFPEHMUZBK-SECBINFHSA-N 0 0 199.250 0.761 10 0 ACAERN COCc1csc([C@@H](N)CO)n1 238331865 572563948 /nfs/dbraw/zinc/56/39/48/572563948.db2.gz NQFYZXJVBCNOLX-LURJTMIESA-N 0 0 188.252 0.282 10 0 ACAERN CCc1onc(C[NH2+]C)c1C(=O)[O-] 74284083 572563961 /nfs/dbraw/zinc/56/39/61/572563961.db2.gz GWGNKFYDYUVEDC-UHFFFAOYSA-N 0 0 184.195 0.655 10 0 ACAERN CS(=O)(=O)C[C@@H](O)c1cc[nH]c1 69715691 572563994 /nfs/dbraw/zinc/56/39/94/572563994.db2.gz NZLSOKJHAYTSMR-SSDOTTSWSA-N 0 0 189.236 0.093 10 0 ACAERN COC(=O)C[C@@H](N)c1cc(N)co1 238330800 572563996 /nfs/dbraw/zinc/56/39/96/572563996.db2.gz UWTHLVFEPYRXMA-ZCFIWIBFSA-N 0 0 184.195 0.425 10 0 ACAERN C[C@@]([NH3+])(CCCOC1CC1)C(=O)[O-] 713286599 572563916 /nfs/dbraw/zinc/56/39/16/572563916.db2.gz TXYLCYVWCQEOPO-SECBINFHSA-N 0 0 187.239 0.748 10 0 ACAERN CNC(=O)COP(=O)(OC)OC 238330689 572563920 /nfs/dbraw/zinc/56/39/20/572563920.db2.gz XAFJKAZIHNYJNR-UHFFFAOYSA-N 0 0 197.127 0.150 10 0 ACAERN Cc1ncc(C[C@H](C[NH3+])C(=O)[O-])o1 74284062 572564015 /nfs/dbraw/zinc/56/40/15/572564015.db2.gz FRUMAJDMQZMMHV-ZCFIWIBFSA-N 0 0 184.195 0.185 10 0 ACAERN COC(=O)[C@@H]1CC=C[C@@H](OC(N)=O)C1 238330444 572564037 /nfs/dbraw/zinc/56/40/37/572564037.db2.gz OMZUKDIFOUSEFJ-RNFRBKRXSA-N 0 0 199.206 0.590 10 0 ACAERN Cc1ncoc1C[C@@H](C[NH3+])C(=O)[O-] 74284042 572564043 /nfs/dbraw/zinc/56/40/43/572564043.db2.gz UACAWCBLRBOKRE-LURJTMIESA-N 0 0 184.195 0.185 10 0 ACAERN CC[C@@H](C)N(CCO)C(=O)NC 308063548 572564055 /nfs/dbraw/zinc/56/40/55/572564055.db2.gz XKWPNHNNCGVPND-SSDOTTSWSA-N 0 0 174.244 0.419 10 0 ACAERN COC(=O)[C@](N)(COC1CC1)C1CC1 713286240 572564093 /nfs/dbraw/zinc/56/40/93/572564093.db2.gz PJGKKOGYUGRAIE-JTQLQIEISA-N 0 0 199.250 0.446 10 0 ACAERN Cc1ocnc1C[C@H](C[NH3+])C(=O)[O-] 74284055 572564122 /nfs/dbraw/zinc/56/41/22/572564122.db2.gz YZPCNEQQPSZLGF-ZCFIWIBFSA-N 0 0 184.195 0.185 10 0 ACAERN N=C(NO)c1ncccc1OC1CC1 713285051 572564144 /nfs/dbraw/zinc/56/41/44/572564144.db2.gz GZHOWEFMCDAWDS-UHFFFAOYSA-N 0 0 193.206 0.927 10 0 ACAERN COCCc1c(C)nc(N)nc1OC 238331604 572564180 /nfs/dbraw/zinc/56/41/80/572564180.db2.gz BFAJMMYYRBWWHA-UHFFFAOYSA-N 0 0 197.238 0.565 10 0 ACAERN CC[NH2+][C@@](C)(COC1CC1)C(=O)[O-] 713286392 572564184 /nfs/dbraw/zinc/56/41/84/572564184.db2.gz SRHDZYISBUGVLC-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN COCc1nc(COC)c(C)c(=O)[nH]1 238332376 572564223 /nfs/dbraw/zinc/56/42/23/572564223.db2.gz YTAFBQQRLZDEDK-UHFFFAOYSA-N 0 0 198.222 0.371 10 0 ACAERN COCCc1c[nH]cc1C(=O)OC 238331712 572564238 /nfs/dbraw/zinc/56/42/38/572564238.db2.gz VHTPIPIVXUALED-UHFFFAOYSA-N 0 0 183.207 0.990 10 0 ACAERN Cc1cnc(C[C@H](C[NH3+])C(=O)[O-])o1 74284058 572564249 /nfs/dbraw/zinc/56/42/49/572564249.db2.gz HFEZPPVUEZGXHO-ZCFIWIBFSA-N 0 0 184.195 0.185 10 0 ACAERN Cc1ncc([C@@H](CC[NH3+])C(=O)[O-])o1 74284071 572564293 /nfs/dbraw/zinc/56/42/93/572564293.db2.gz CKCQUCCFAJPWMS-ZCFIWIBFSA-N 0 0 184.195 0.500 10 0 ACAERN Cc1cnc(C[C@@H](C[NH3+])C(=O)[O-])o1 74284057 572564299 /nfs/dbraw/zinc/56/42/99/572564299.db2.gz HFEZPPVUEZGXHO-LURJTMIESA-N 0 0 184.195 0.185 10 0 ACAERN COC(=O)CC/C=C/[C@H](C)O 204836826 572564300 /nfs/dbraw/zinc/56/43/00/572564300.db2.gz YUWLDNZUKAFKCA-MZTFZBDOSA-N 0 0 158.197 0.877 10 0 ACAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)OC 84475201 572564569 /nfs/dbraw/zinc/56/45/69/572564569.db2.gz YRVUEWAOLDBRAC-NTSWFWBYSA-N 0 0 188.227 0.242 10 0 ACAERN Cc1coc(C[C@@H](C[NH3+])C(=O)[O-])n1 74284065 572564575 /nfs/dbraw/zinc/56/45/75/572564575.db2.gz GIQHXIXUDXNJAO-LURJTMIESA-N 0 0 184.195 0.185 10 0 ACAERN CC[C@@H](C)[C@@H](NC(N)=O)C(=O)OC 84475200 572564583 /nfs/dbraw/zinc/56/45/83/572564583.db2.gz YRVUEWAOLDBRAC-PHDIDXHHSA-N 0 0 188.227 0.242 10 0 ACAERN C/C(=C\NC(=O)NCCO)C1CC1 218959877 572564631 /nfs/dbraw/zinc/56/46/31/572564631.db2.gz YJMVRRFNLZAZML-VOTSOKGWSA-N 0 0 184.239 0.592 10 0 ACAERN Cc1cc(N(C)C(N)=O)no1 45814031 572566910 /nfs/dbraw/zinc/56/69/10/572566910.db2.gz FUWPWPGXFJXADE-UHFFFAOYSA-N 0 0 155.157 0.498 10 0 ACAERN CC[C@@H](C)[C@H](NC(N)=O)C(=O)OC 84475198 572565654 /nfs/dbraw/zinc/56/56/54/572565654.db2.gz YRVUEWAOLDBRAC-RITPCOANSA-N 0 0 188.227 0.242 10 0 ACAERN C/C(=C/COC=O)CO 307818537 572566362 /nfs/dbraw/zinc/56/63/62/572566362.db2.gz WGSPMNPDLBQBSC-KXFIGUGUSA-N 0 0 130.143 0.098 10 0 ACAERN C[C@H]([NH3+])/C=C\[C@@H](C)C(=O)[O-] 307822162 572564795 /nfs/dbraw/zinc/56/47/95/572564795.db2.gz JSNMGIPRYKRLBL-KJGOGWGYSA-N 0 0 143.186 0.611 10 0 ACAERN COC(CCCC(N)=O)OC 238333424 572564969 /nfs/dbraw/zinc/56/49/69/572564969.db2.gz VHZAMTPZBUVEJI-UHFFFAOYSA-N 0 0 161.201 0.261 10 0 ACAERN CNCc1nnc([C@H](N)CC(C)C)o1 238333395 572564995 /nfs/dbraw/zinc/56/49/95/572564995.db2.gz FIAMHOUKTJTQCE-SSDOTTSWSA-N 0 0 198.270 0.835 10 0 ACAERN COC[C@H](C)OCC(N)=S 69736242 572565047 /nfs/dbraw/zinc/56/50/47/572565047.db2.gz VTSHWVZZQQCIDV-YFKPBYRVSA-N 0 0 163.242 0.324 10 0 ACAERN CCCC(=O)OCC(OC)OC 114584338 572573291 /nfs/dbraw/zinc/57/32/91/572573291.db2.gz OUIDXHHYBIBYFP-UHFFFAOYSA-N 0 0 176.212 0.949 10 0 ACAERN C[NH2+][C@@](C)(CCOC1CC1)C(=O)[O-] 713286341 572565150 /nfs/dbraw/zinc/56/51/50/572565150.db2.gz RJCFQKWWZAUBPX-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCN(C(C)C)C1 45659372 572565257 /nfs/dbraw/zinc/56/52/57/572565257.db2.gz NZCNPDOLQZIIHI-VIFPVBQESA-N 0 0 186.255 0.143 10 0 ACAERN Cc1ocnc1C[C@@H](C[NH3+])C(=O)[O-] 74284053 572565284 /nfs/dbraw/zinc/56/52/84/572565284.db2.gz YZPCNEQQPSZLGF-LURJTMIESA-N 0 0 184.195 0.185 10 0 ACAERN C[C@@H]1CCN(CCC(=O)[O-])C[C@@H]1[NH3+] 69719735 572565336 /nfs/dbraw/zinc/56/53/36/572565336.db2.gz ZGBGEDZKUREKQP-SFYZADRCSA-N 0 0 186.255 0.130 10 0 ACAERN COC(=O)[C@@](N)(COC1CC1)C1CC1 713286243 572565361 /nfs/dbraw/zinc/56/53/61/572565361.db2.gz PJGKKOGYUGRAIE-SNVBAGLBSA-N 0 0 199.250 0.446 10 0 ACAERN Cc1cc(C[C@@H](C[NH3+])C(=O)[O-])no1 74284047 572565625 /nfs/dbraw/zinc/56/56/25/572565625.db2.gz BCHQHQIJVYKWAP-LURJTMIESA-N 0 0 184.195 0.185 10 0 ACAERN Nc1cc(C(=O)OC2CC2)[nH]n1 713284189 572565633 /nfs/dbraw/zinc/56/56/33/572565633.db2.gz UYVUJPAIVFWJBD-UHFFFAOYSA-N 0 0 167.168 0.311 10 0 ACAERN O=C([O-])[C@H](CCOC1CC1)[NH2+]C1CC1 713286603 572565643 /nfs/dbraw/zinc/56/56/43/572565643.db2.gz TYQWVFPEHMUZBK-VIFPVBQESA-N 0 0 199.250 0.761 10 0 ACAERN COC(=O)CC/C=C/[C@@H](C)O 204836858 572565702 /nfs/dbraw/zinc/56/57/02/572565702.db2.gz YUWLDNZUKAFKCA-OHCKJTPYSA-N 0 0 158.197 0.877 10 0 ACAERN C[C@]([NH3+])(CCCOC1CC1)C(=O)[O-] 713286600 572565713 /nfs/dbraw/zinc/56/57/13/572565713.db2.gz TXYLCYVWCQEOPO-VIFPVBQESA-N 0 0 187.239 0.748 10 0 ACAERN C/C=C(\C)[C@H](CO)[NH+](C)C 307816707 572566716 /nfs/dbraw/zinc/56/67/16/572566716.db2.gz UPXQSQWOFWAIBE-IVGLGHLBSA-N 0 0 143.230 0.875 10 0 ACAERN Cc1ncoc1C[C@H](C[NH3+])C(=O)[O-] 74284045 572565867 /nfs/dbraw/zinc/56/58/67/572565867.db2.gz UACAWCBLRBOKRE-ZCFIWIBFSA-N 0 0 184.195 0.185 10 0 ACAERN C/C=C/C=C\[C@H](O)CO 307817053 572565948 /nfs/dbraw/zinc/56/59/48/572565948.db2.gz UZZINJPQTHZHRK-CIUIZPKMSA-N 0 0 128.171 0.472 10 0 ACAERN COC/C=C\[C@@H](O)COC 307822018 572565993 /nfs/dbraw/zinc/56/59/93/572565993.db2.gz ZQHROQOGEKDHIA-KFOINNEUSA-N 0 0 146.186 0.196 10 0 ACAERN COC(=O)CCC[C@@H](C)NC(C)=O 238333171 572566037 /nfs/dbraw/zinc/56/60/37/572566037.db2.gz LNEVSHWLRHPJES-SSDOTTSWSA-N 0 0 187.239 0.854 10 0 ACAERN C/C=C/C=C\[C@@H](O)CO 307817054 572566043 /nfs/dbraw/zinc/56/60/43/572566043.db2.gz UZZINJPQTHZHRK-NRFBBEHASA-N 0 0 128.171 0.472 10 0 ACAERN CCn1cc(N)c(C(=O)OC2CC2)n1 713287414 572566045 /nfs/dbraw/zinc/56/60/45/572566045.db2.gz 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/nfs/dbraw/zinc/56/64/18/572566418.db2.gz MDBYXTMAQYPAEK-XDSMRRFISA-N 0 0 176.013 0.784 10 0 ACAERN COC/C=C\[C@H](O)COC 307822016 572566433 /nfs/dbraw/zinc/56/64/33/572566433.db2.gz ZQHROQOGEKDHIA-AVALRIAPSA-N 0 0 146.186 0.196 10 0 ACAERN C/C(CO)=C(\C)[C@H](C)CO 307816685 572566475 /nfs/dbraw/zinc/56/64/75/572566475.db2.gz ULTOORGCURSAGE-VALLEEFXSA-N 0 0 144.214 0.944 10 0 ACAERN CCOC(=O)Cc1cc(F)cnc1N 114517433 572568785 /nfs/dbraw/zinc/56/87/85/572568785.db2.gz JBJAUBCCAXTXMM-UHFFFAOYSA-N 0 0 198.197 0.739 10 0 ACAERN OC/C=C\c1ccno1 307818539 572566591 /nfs/dbraw/zinc/56/65/91/572566591.db2.gz WHEQLFMYISTFIW-UPHRSURJSA-N 0 0 125.127 0.680 10 0 ACAERN C[C@@H](NC1CC1)C(=O)OC1CC1 713288851 572566617 /nfs/dbraw/zinc/56/66/17/572566617.db2.gz YXMROZMWXSUUTA-ZCFIWIBFSA-N 0 0 169.224 0.833 10 0 ACAERN CCC1(CC)CO[C@H]1C(N)=O 45795802 572566753 /nfs/dbraw/zinc/56/67/53/572566753.db2.gz OUXLFEXOGRSSTA-LURJTMIESA-N 0 0 157.213 0.677 10 0 ACAERN O=S1(=O)CC[C@H]2CCC[C@H]21 45809779 572566760 /nfs/dbraw/zinc/56/67/60/572566760.db2.gz WRQVXNCMSDNBES-RNFRBKRXSA-N 0 0 160.238 0.974 10 0 ACAERN CC(C)C[C@H]1C[C@@H](O)C(=O)N1 45793286 572566812 /nfs/dbraw/zinc/56/68/12/572566812.db2.gz ITGYRYZLWKCITB-NKWVEPMBSA-N 0 0 157.213 0.282 10 0 ACAERN C/C=C/C=C\[C@@H](O)[C@H](C)O 307817607 572566855 /nfs/dbraw/zinc/56/68/55/572566855.db2.gz VIILWAQWLQAENK-XVBXRADVSA-N 0 0 142.198 0.860 10 0 ACAERN CC[C@@H](CO)NC(=O)C1C[C@@H]2C[C@@H]2C1 87565031 572566861 /nfs/dbraw/zinc/56/68/61/572566861.db2.gz NPQNASNKSHQXMD-WPXGONGXSA-N 0 0 197.278 0.920 10 0 ACAERN Cc1nc(=O)c2c(O)ccc(O)c2[nH]1 45817596 572566893 /nfs/dbraw/zinc/56/68/93/572566893.db2.gz IEQXXGXOEZQCDL-UHFFFAOYSA-N 0 0 192.174 0.643 10 0 ACAERN C[C@@H](CO)NC(=O)C1C[C@@H]2C[C@@H]2C1 87565039 572566976 /nfs/dbraw/zinc/56/69/76/572566976.db2.gz KJCPEBMNODVZEX-VTBDLZGYSA-N 0 0 183.251 0.530 10 0 ACAERN COc1cc(N)[nH]c(=S)n1 45823736 572569260 /nfs/dbraw/zinc/56/92/60/572569260.db2.gz MKNBFTDMPWOSGL-UHFFFAOYSA-N 0 0 157.198 0.730 10 0 ACAERN 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/nfs/dbraw/zinc/56/87/07/572568707.db2.gz SZGQQENTOOCGPK-UHFFFAOYSA-N 0 0 170.168 0.606 10 0 ACAERN C[C@H](O)CN(C)C(=O)C1C[C@@H]2C[C@@H]2C1 87565096 572568766 /nfs/dbraw/zinc/56/87/66/572568766.db2.gz XKNPQPDGFWCJPF-IZJGZUANSA-N 0 0 197.278 0.872 10 0 ACAERN CCOC(=O)c1nccc(OC)c1O 114522529 572568771 /nfs/dbraw/zinc/56/87/71/572568771.db2.gz FBBLEMXFPKQXET-UHFFFAOYSA-N 0 0 197.190 0.973 10 0 ACAERN C=COCCO[C@H](C)OCCO 114524290 572568854 /nfs/dbraw/zinc/56/88/54/572568854.db2.gz TWGAAGUXMTWMCL-MRVPVSSYSA-N 0 0 176.212 0.518 10 0 ACAERN O=C(NCCO)C1C[C@@H]2C[C@@H]2C1 87565037 572568876 /nfs/dbraw/zinc/56/88/76/572568876.db2.gz VVKAHHYLUMFQDJ-DHBOJHSNSA-N 0 0 169.224 0.141 10 0 ACAERN CC[C@H](CO)NC(=O)C1C[C@@H]2C[C@@H]2C1 87565033 572568907 /nfs/dbraw/zinc/56/89/07/572568907.db2.gz NPQNASNKSHQXMD-URJDPWSZSA-N 0 0 197.278 0.920 10 0 ACAERN NC(=O)c1ccc(N)cc1NC1CC1 69764350 572574355 /nfs/dbraw/zinc/57/43/55/572574355.db2.gz FSGZOORPUPORPY-UHFFFAOYSA-N 0 0 191.234 0.942 10 0 ACAERN O=C(C1C[C@@H]2C[C@@H]2C1)N1CC[C@H](O)C1 87565123 572568995 /nfs/dbraw/zinc/56/89/95/572568995.db2.gz CZLLSXBWHXBEQP-WPXGONGXSA-N 0 0 195.262 0.626 10 0 ACAERN C[C@@H](O)CNC(=O)C1C[C@@H]2C[C@@H]2C1 87565045 572569001 /nfs/dbraw/zinc/56/90/01/572569001.db2.gz KFZKBDIUKFYNLQ-JSXQXQAOSA-N 0 0 183.251 0.530 10 0 ACAERN C/C=C\CS(=O)(=O)NC 307825207 572569036 /nfs/dbraw/zinc/56/90/36/572569036.db2.gz OVXFCJAKGCCNIU-ARJAWSKDSA-N 0 0 149.215 0.112 10 0 ACAERN CC[C@@]1(C)OC(=O)C=C1N 45817161 572569050 /nfs/dbraw/zinc/56/90/50/572569050.db2.gz BYUVXQMKTCOCOT-SSDOTTSWSA-N 0 0 141.170 0.555 10 0 ACAERN C[C@H](CO)NC(=O)C1C[C@@H]2C[C@@H]2C1 87565041 572569055 /nfs/dbraw/zinc/56/90/55/572569055.db2.gz KJCPEBMNODVZEX-JSXQXQAOSA-N 0 0 183.251 0.530 10 0 ACAERN c1ncc2nnsc2n1 45787360 572569093 /nfs/dbraw/zinc/56/90/93/572569093.db2.gz PWVGMQFTWJTCNG-UHFFFAOYSA-N 0 0 138.155 0.481 10 0 ACAERN CNc1nc2nc(=O)[nH]cc2[nH]1 45820978 572569118 /nfs/dbraw/zinc/56/91/18/572569118.db2.gz OISKRLPZFZGWND-UHFFFAOYSA-N 0 0 165.156 0.100 10 0 ACAERN [NH3+][C@H](Cc1ccc(OF)cc1)C(=O)[O-] 114515961 572569138 /nfs/dbraw/zinc/56/91/38/572569138.db2.gz IAFPYALJQSVPIM-MRVPVSSYSA-N 0 0 199.181 0.904 10 0 ACAERN CC1=CC[C@@H](C(N)=O)C1 45815090 572569224 /nfs/dbraw/zinc/56/92/24/572569224.db2.gz BRNVOVFXHREABV-ZCFIWIBFSA-N 0 0 125.171 0.828 10 0 ACAERN CO[C@@H]1[C@H](O)C[C@H]1OC1CC1 713290802 572574363 /nfs/dbraw/zinc/57/43/63/572574363.db2.gz KHSSPQSQLGZZPI-BWZBUEFSSA-N 0 0 158.197 0.314 10 0 ACAERN CCc1cc(C)[nH]c1C(N)=O 45795779 572569247 /nfs/dbraw/zinc/56/92/47/572569247.db2.gz TWPHNKVAIIBBCX-UHFFFAOYSA-N 0 0 152.197 0.984 10 0 ACAERN NC(=S)CNC(=O)C1C[C@@H]2C[C@@H]2C1 87564289 572569305 /nfs/dbraw/zinc/56/93/05/572569305.db2.gz KBCUPLLTZMOHPS-MEKDEQNOSA-N 0 0 198.291 0.435 10 0 ACAERN COc1cc2nc(C)[nH]n2n1 45821356 572569316 /nfs/dbraw/zinc/56/93/16/572569316.db2.gz DNAHAWKBGOPFKX-UHFFFAOYSA-N 0 0 152.157 0.374 10 0 ACAERN C[C@@H](CO)CNC(=O)C1C[C@@H]2C[C@@H]2C1 87565146 572569324 /nfs/dbraw/zinc/56/93/24/572569324.db2.gz QCDVRXXLFMZEDK-HNJRMYHASA-N 0 0 197.278 0.777 10 0 ACAERN NC(=O)NC(=O)C1C[C@@H]2C[C@@H]2C1 87566926 572569333 /nfs/dbraw/zinc/56/93/33/572569333.db2.gz XJIWUQHUKINPGI-XEAPYIEGSA-N 0 0 168.196 0.227 10 0 ACAERN CC1=NOC(=O)C1=C1CCCN1 45814215 572569457 /nfs/dbraw/zinc/56/94/57/572569457.db2.gz MBCOBPWFUCCVJO-VOTSOKGWSA-N 0 0 166.180 0.557 10 0 ACAERN C[C@@H](NC(=O)C1C[C@@H]2C[C@@H]2C1)C(N)=O 87567020 572569597 /nfs/dbraw/zinc/56/95/97/572569597.db2.gz KBYFCZGBXNBBPW-HBFKVTOISA-N 0 0 196.250 0.023 10 0 ACAERN Cn1c(CO)cnc1-c1c[nH]cn1 45820886 572569610 /nfs/dbraw/zinc/56/96/10/572569610.db2.gz YWKMKRQJIHENPL-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN CC[C@H](O)[C@@H](C)/C=C\CO 307827155 572569679 /nfs/dbraw/zinc/56/96/79/572569679.db2.gz HKZBABKNVCNELJ-QLFXJFTPSA-N 0 0 144.214 0.942 10 0 ACAERN CCN[C@@H](C)C(=O)OC1CC1 713288794 572569681 /nfs/dbraw/zinc/56/96/81/572569681.db2.gz XGRWFLAQIMKKMI-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN CC[C@]1(O)C(=O)Cc2c1cc[nH]c2=O 45813795 572569705 /nfs/dbraw/zinc/56/97/05/572569705.db2.gz CSQPZQLFYTZYGA-SNVBAGLBSA-N 0 0 193.202 0.098 10 0 ACAERN NC(=O)C1C[C@@H]2C[C@@H]2C1 87564709 572569706 /nfs/dbraw/zinc/56/97/06/572569706.db2.gz HCNMWIACMDFCFY-XEAPYIEGSA-N 0 0 125.171 0.518 10 0 ACAERN C[C@H](O)CNC(=O)C1C[C@@H]2C[C@@H]2C1 87565043 572569646 /nfs/dbraw/zinc/56/96/46/572569646.db2.gz KFZKBDIUKFYNLQ-VTBDLZGYSA-N 0 0 183.251 0.530 10 0 ACAERN CC(C)(CO)NC(=O)C1C[C@@H]2C[C@@H]2C1 87565035 572569724 /nfs/dbraw/zinc/56/97/24/572569724.db2.gz AHTGMXTZVUGAQA-JVHMLUBASA-N 0 0 197.278 0.920 10 0 ACAERN NOCc1ccc2[nH]cnc2c1 45820649 572569737 /nfs/dbraw/zinc/56/97/37/572569737.db2.gz OEDJBTAKRQGRSF-UHFFFAOYSA-N 0 0 163.180 0.953 10 0 ACAERN CNC(=O)c1cc(C)c[nH]1 45795757 572569772 /nfs/dbraw/zinc/56/97/72/572569772.db2.gz AAWGOSIRYXELDD-UHFFFAOYSA-N 0 0 138.170 0.683 10 0 ACAERN Cc1[nH]c2c(=O)[nH]ncc2c1C 45814677 572569781 /nfs/dbraw/zinc/56/97/81/572569781.db2.gz PTCHKNIUQUJXST-UHFFFAOYSA-N 0 0 163.180 0.868 10 0 ACAERN C=Cc1nc2ncnc(N)c2[nH]1 45820699 572569787 /nfs/dbraw/zinc/56/97/87/572569787.db2.gz JPEPBVPTZSCEQV-UHFFFAOYSA-N 0 0 161.168 0.578 10 0 ACAERN O=C(C1C[C@@H]2C[C@@H]2C1)N1CCOCC1 87564734 572569811 /nfs/dbraw/zinc/56/98/11/572569811.db2.gz UHEVYLDHXZBWBX-ULKQDVFKSA-N 0 0 195.262 0.891 10 0 ACAERN CC/C=C\C(=O)N1CC1 307826825 572569813 /nfs/dbraw/zinc/56/98/13/572569813.db2.gz QAISFFZVTAYJMZ-ARJAWSKDSA-N 0 0 125.171 0.795 10 0 ACAERN Cc1cc(N(C)C)[nH]c(=O)c1 45817460 572569828 /nfs/dbraw/zinc/56/98/28/572569828.db2.gz CYAVVDHKXLUALF-UHFFFAOYSA-N 0 0 152.197 0.749 10 0 ACAERN CC[C@H](O)[C@H](C)/C=C\CO 307827156 572569945 /nfs/dbraw/zinc/56/99/45/572569945.db2.gz HKZBABKNVCNELJ-YKCGFPGDSA-N 0 0 144.214 0.942 10 0 ACAERN C[C@@H](O)CCNC(=O)C1C[C@@H]2C[C@@H]2C1 87565142 572570020 /nfs/dbraw/zinc/57/00/20/572570020.db2.gz UXKPWNFJBFHIEG-HNJRMYHASA-N 0 0 197.278 0.920 10 0 ACAERN CCOc1cc(=O)[nH]c(N(C)C)n1 45817397 572570055 /nfs/dbraw/zinc/57/00/55/572570055.db2.gz RUNARCGONULIOJ-UHFFFAOYSA-N 0 0 183.211 0.235 10 0 ACAERN C[C@H](CO)CNC(=O)C1C[C@@H]2C[C@@H]2C1 87565144 572570056 /nfs/dbraw/zinc/57/00/56/572570056.db2.gz QCDVRXXLFMZEDK-IZJGZUANSA-N 0 0 197.278 0.777 10 0 ACAERN O=C1NC[C@@H](c2ccc(O)cc2)N1 45821136 572570125 /nfs/dbraw/zinc/57/01/25/572570125.db2.gz DJWQMVUTIIWZKS-QMMMGPOBSA-N 0 0 178.191 0.746 10 0 ACAERN CCc1ccn(C(N)=O)n1 45795760 572570133 /nfs/dbraw/zinc/57/01/33/572570133.db2.gz RMCLBUDNFMGZAB-UHFFFAOYSA-N 0 0 139.158 0.372 10 0 ACAERN CN(C)C(=O)Nc1ccon1 45814021 572570142 /nfs/dbraw/zinc/57/01/42/572570142.db2.gz KFSYRASRLWPNBU-UHFFFAOYSA-N 0 0 155.157 0.768 10 0 ACAERN NC(=O)N1CCc2c(N)cccc2C1 69731377 572570144 /nfs/dbraw/zinc/57/01/44/572570144.db2.gz JINBIMKNPQVGLJ-UHFFFAOYSA-N 0 0 191.234 0.706 10 0 ACAERN COC[C@@H](C)OCC(C)=O 69736467 572570161 /nfs/dbraw/zinc/57/01/61/572570161.db2.gz PXORYJYONVKNLU-SSDOTTSWSA-N 0 0 146.186 0.627 10 0 ACAERN Cc1c(C)n(C)c2c(=O)[nH]ncc12 45814752 572570173 /nfs/dbraw/zinc/57/01/73/572570173.db2.gz OWLOUBSFLVZMSU-UHFFFAOYSA-N 0 0 177.207 0.878 10 0 ACAERN CC1(O)CN(C(=O)C2C[C@@H]3C[C@@H]3C2)C1 87565168 572570200 /nfs/dbraw/zinc/57/02/00/572570200.db2.gz CZUGRANARGYCKT-JVHMLUBASA-N 0 0 195.262 0.626 10 0 ACAERN CCC(=O)Nn1nnc2ccccc21 45820191 572570215 /nfs/dbraw/zinc/57/02/15/572570215.db2.gz UGDPZRFHNWBFIR-UHFFFAOYSA-N 0 0 190.206 0.911 10 0 ACAERN CC[C@@H](CC(=O)[O-])[N@@H+]1CC[C@@H](N)C1 251348726 572570228 /nfs/dbraw/zinc/57/02/28/572570228.db2.gz MCBOSYFTAHENOP-SFYZADRCSA-N 0 0 186.255 0.273 10 0 ACAERN NS(=O)(=O)c1ccc[nH]c1=S 45787389 572570234 /nfs/dbraw/zinc/57/02/34/572570234.db2.gz QEBUREBFELQHPC-UHFFFAOYSA-N 0 0 190.249 0.392 10 0 ACAERN CCc1cc(C(N)=O)[nH]c1C 45795780 572570285 /nfs/dbraw/zinc/57/02/85/572570285.db2.gz BJKQZXZKWSTRQC-UHFFFAOYSA-N 0 0 152.197 0.984 10 0 ACAERN CC[C@]1(C)OC(=O)C=C1N 45817163 572570309 /nfs/dbraw/zinc/57/03/09/572570309.db2.gz BYUVXQMKTCOCOT-ZETCQYMHSA-N 0 0 141.170 0.555 10 0 ACAERN CCC1(CC)CO[C@@H]1C(N)=O 45795801 572570320 /nfs/dbraw/zinc/57/03/20/572570320.db2.gz OUXLFEXOGRSSTA-ZCFIWIBFSA-N 0 0 157.213 0.677 10 0 ACAERN O=CNCC(=O)Cc1ccc(F)cc1 114519112 572570340 /nfs/dbraw/zinc/57/03/40/572570340.db2.gz GFXVHIOZWKYKDT-UHFFFAOYSA-N 0 0 195.193 0.683 10 0 ACAERN O=c1c2cc(F)ccc2[nH]n1CCO 107086481 572572423 /nfs/dbraw/zinc/57/24/23/572572423.db2.gz PCLHBWRYZHDXHV-UHFFFAOYSA-N 0 0 196.181 0.461 10 0 ACAERN O=c1[nH]ccc2[nH]c(=S)[nH]c12 45821094 572570357 /nfs/dbraw/zinc/57/03/57/572570357.db2.gz ZLXQIGWKJITFIM-UHFFFAOYSA-N 0 0 167.193 0.914 10 0 ACAERN COC(=O)CCC(C)(C)CO 114528898 572570360 /nfs/dbraw/zinc/57/03/60/572570360.db2.gz YVXLGYCPMAHNEE-UHFFFAOYSA-N 0 0 160.213 0.958 10 0 ACAERN COC(=O)c1cnn(CCCO)c1 238335613 572570362 /nfs/dbraw/zinc/57/03/62/572570362.db2.gz YGMQBYBLKCTSPM-UHFFFAOYSA-N 0 0 184.195 0.052 10 0 ACAERN CNc1nc(C)c2[nH]c(N)nc2n1 45821018 572570385 /nfs/dbraw/zinc/57/03/85/572570385.db2.gz UUWOEGREHHFZGZ-UHFFFAOYSA-N 0 0 178.199 0.285 10 0 ACAERN COC(=O)C[C@@H]([NH3+])c1ccoc1F 238335126 572570392 /nfs/dbraw/zinc/57/03/92/572570392.db2.gz WLJCAABTJNKSEI-ZCFIWIBFSA-N 0 0 187.170 0.982 10 0 ACAERN CC1=CC[C@H](C(N)=O)C1 45815087 572570406 /nfs/dbraw/zinc/57/04/06/572570406.db2.gz BRNVOVFXHREABV-LURJTMIESA-N 0 0 125.171 0.828 10 0 ACAERN Cc1cc(N(C)C(N)=O)on1 45814037 572570418 /nfs/dbraw/zinc/57/04/18/572570418.db2.gz OSUKAHBZBNLKQP-UHFFFAOYSA-N 0 0 155.157 0.498 10 0 ACAERN COC(=O)CCC[C@H]1OC[C@@H]1O 238334582 572570442 /nfs/dbraw/zinc/57/04/42/572570442.db2.gz KDVPMGUSJPHEDW-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN C[N@H+](CCC(N)=O)Cc1ccc[nH]1 238335392 572570469 /nfs/dbraw/zinc/57/04/69/572570469.db2.gz ZHYLPKYVFIHTBR-UHFFFAOYSA-N 0 0 181.239 0.322 10 0 ACAERN [NH3+]C/C=C\[C@@H]1C[C@@H]1C(=O)[O-] 307831199 572570477 /nfs/dbraw/zinc/57/04/77/572570477.db2.gz PYXXECJDZWSXKS-HYWJCEODSA-N 0 0 141.170 0.222 10 0 ACAERN C[NH2+]CCCc1[n-]oc(=O)c1C(C)=O 238339438 572570573 /nfs/dbraw/zinc/57/05/73/572570573.db2.gz CCAFIKIDRFARFL-UHFFFAOYSA-N 0 0 198.222 0.735 10 0 ACAERN COC(=O)C[C@@H]([NH3+])c1ccoc1N 238335145 572570600 /nfs/dbraw/zinc/57/06/00/572570600.db2.gz RZGNQGUYQOGMGU-ZCFIWIBFSA-N 0 0 184.195 0.425 10 0 ACAERN COCCNCc1noc2c1CCC2 87547490 572570667 /nfs/dbraw/zinc/57/06/67/572570667.db2.gz CQIGBDVDICWFII-UHFFFAOYSA-N 0 0 196.250 0.899 10 0 ACAERN COC(=O)C[C@@H](O)Cn1cccc1 238339582 572570689 /nfs/dbraw/zinc/57/06/89/572570689.db2.gz IMNSGECDHBIYKT-MRVPVSSYSA-N 0 0 183.207 0.412 10 0 ACAERN COC(=O)C[C@@H](O)[C@@H]1CCCO1 238339971 572570729 /nfs/dbraw/zinc/57/07/29/572570729.db2.gz LBFWQLXLQPJATQ-RQJHMYQMSA-N 0 0 174.196 0.089 10 0 ACAERN CC(C)C[C@@H]1[NH2+]C[C@@H]2[C@@H](C(=O)[O-])[C@H]12 251409388 572570753 /nfs/dbraw/zinc/57/07/53/572570753.db2.gz NLKPYHMPTHCHSY-XSPKLOCKSA-N 0 0 183.251 0.951 10 0 ACAERN Cc1ccc(N=[S@@](C)(N)=O)cn1 404741084 572570763 /nfs/dbraw/zinc/57/07/63/572570763.db2.gz BBNQFKZYDWZOQE-GFCCVEGCSA-N 0 0 185.252 0.993 10 0 ACAERN CC1(c2noc([C@@H](N)CCO)n2)CC1 87548419 572570817 /nfs/dbraw/zinc/57/08/17/572570817.db2.gz GPMSYGZVDDMWBK-LURJTMIESA-N 0 0 197.238 0.503 10 0 ACAERN O=C1C[C@@H](N2CCCCC2=O)CCN1 114599544 572570822 /nfs/dbraw/zinc/57/08/22/572570822.db2.gz DIMDGRHMCBVVBT-QMMMGPOBSA-N 0 0 196.250 0.278 10 0 ACAERN C/C=C(\C)[C@H](O)[C@H](C)CO 307829174 572570834 /nfs/dbraw/zinc/57/08/34/572570834.db2.gz IUZSAJIBNRPCKJ-SLQBNDFVSA-N 0 0 144.214 0.942 10 0 ACAERN C/C=C(\C)[C@@H](O)[C@H](C)CO 307829173 572570934 /nfs/dbraw/zinc/57/09/34/572570934.db2.gz IUZSAJIBNRPCKJ-CTDODENGSA-N 0 0 144.214 0.942 10 0 ACAERN CCN(CCCO)c1nccnc1F 402640132 572570978 /nfs/dbraw/zinc/57/09/78/572570978.db2.gz DTVHWIYFGWXERE-UHFFFAOYSA-N 0 0 199.229 0.824 10 0 ACAERN CN(CC(C)(C)O)c1nccnc1F 402629603 572570995 /nfs/dbraw/zinc/57/09/95/572570995.db2.gz AHWCWILVYYYGAN-UHFFFAOYSA-N 0 0 199.229 0.823 10 0 ACAERN COC(CO)(OC)c1nccs1 238339089 572571134 /nfs/dbraw/zinc/57/11/34/572571134.db2.gz MGZFKDLPJBTOCQ-UHFFFAOYSA-N 0 0 189.236 0.581 10 0 ACAERN CC(C)[C@H](O)CNc1nccnc1F 402664701 572571188 /nfs/dbraw/zinc/57/11/88/572571188.db2.gz QBDCLSSCVLIUSU-SSDOTTSWSA-N 0 0 199.229 0.466 10 0 ACAERN COC(CCNC(C)=O)OC 238335259 572571190 /nfs/dbraw/zinc/57/11/90/572571190.db2.gz WCKHMBMHRWLWEA-UHFFFAOYSA-N 0 0 161.201 0.132 10 0 ACAERN COC(=O)C[C@@H](O)CCSC 238339221 572571222 /nfs/dbraw/zinc/57/12/22/572571222.db2.gz UKWDQJHBMUIIJL-LURJTMIESA-N 0 0 178.253 0.664 10 0 ACAERN CC[C@H](CCO)Nc1nccnc1F 402663320 572571261 /nfs/dbraw/zinc/57/12/61/572571261.db2.gz PGVYCMKWBJZADA-SSDOTTSWSA-N 0 0 199.229 0.611 10 0 ACAERN Cn1nnnc1C(=O)[C@@H]1[C@H]2CCC[C@H]21 687929350 572571268 /nfs/dbraw/zinc/57/12/68/572571268.db2.gz FDIXTLGGGAQCOD-ZMONIFLSSA-N 0 0 192.222 0.439 10 0 ACAERN COC(=O)c1cnn([C@@H](C)CO)c1 238335725 572571280 /nfs/dbraw/zinc/57/12/80/572571280.db2.gz BFHGGNWFICJNFG-LURJTMIESA-N 0 0 184.195 0.223 10 0 ACAERN COC[C@@](CO)(C(C)C)[C@H](C)O 238339192 572571287 /nfs/dbraw/zinc/57/12/87/572571287.db2.gz TWMPKMKJWNNIFX-IUCAKERBSA-N 0 0 176.256 0.648 10 0 ACAERN COC(=O)[C@@H](C)C[C@H]1CCNC(=O)C1 215547566 572571317 /nfs/dbraw/zinc/57/13/17/572571317.db2.gz UBDRWNXXPYNSTL-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)[C@H](OC)[C@H](C)C(C)=O 238335556 572571325 /nfs/dbraw/zinc/57/13/25/572571325.db2.gz KVTCPXBMRPWUQB-IYSWYEEDSA-N 0 0 174.196 0.400 10 0 ACAERN O=C([O-])C[C@H](C1CC1)[N@@H+]1CC[C@@H](O)C1 251426059 572571364 /nfs/dbraw/zinc/57/13/64/572571364.db2.gz SWEFWDOQNVXLCM-RKDXNWHRSA-N 0 0 199.250 0.306 10 0 ACAERN CO[C@@H](C(=O)OC(C)(C)C)[C@H](C)O 238335905 572571588 /nfs/dbraw/zinc/57/15/88/572571588.db2.gz BWXVEJKRSGCHFV-NKWVEPMBSA-N 0 0 190.239 0.724 10 0 ACAERN CCS(=O)(=O)CF 114569149 572571590 /nfs/dbraw/zinc/57/15/90/572571590.db2.gz MASSZLINROTYNX-UHFFFAOYSA-N 0 0 126.152 0.348 10 0 ACAERN COCOC1(/C=C/CO)CC1 238339961 572571640 /nfs/dbraw/zinc/57/16/40/572571640.db2.gz UGJRGOQPQREXDA-NSCUHMNNSA-N 0 0 158.197 0.688 10 0 ACAERN COC(=O)CC[N@@H+]1CCC[C@H]1CF 393476274 572571723 /nfs/dbraw/zinc/57/17/23/572571723.db2.gz MBCHIVRHXZNTRL-QMMMGPOBSA-N 0 0 189.230 0.983 10 0 ACAERN COCCNC(=N)c1cncs1 87575325 572571724 /nfs/dbraw/zinc/57/17/24/572571724.db2.gz WEUODDHUWRRGNG-UHFFFAOYSA-N 0 0 185.252 0.704 10 0 ACAERN COC(=O)C[C@@H]([NH3+])c1ccoc1OC 238335189 572571735 /nfs/dbraw/zinc/57/17/35/572571735.db2.gz GDLDSQLEVYRQIB-SSDOTTSWSA-N 0 0 199.206 0.851 10 0 ACAERN C/C=C/CC(=O)N[C@H](C)C(=O)OC 238335596 572571779 /nfs/dbraw/zinc/57/17/79/572571779.db2.gz SCSYAFFOTBSXSU-SMMXGFFBSA-N 0 0 185.223 0.630 10 0 ACAERN COC(=O)CCC[C@H]1CNC(=O)C1 238334454 572571827 /nfs/dbraw/zinc/57/18/27/572571827.db2.gz PFGZEEPSKJKNIH-SSDOTTSWSA-N 0 0 185.223 0.466 10 0 ACAERN C/C(=C\C(=O)[O-])C[N@@H+](C)C[C@H](C)O 84725358 572571855 /nfs/dbraw/zinc/57/18/55/572571855.db2.gz UFLMYLPJILOITN-IPWDFOCMSA-N 0 0 187.239 0.330 10 0 ACAERN CO[C@@H]1[C@@H](O)C[C@@H]1OC1CC1 713290801 572574488 /nfs/dbraw/zinc/57/44/88/572574488.db2.gz KHSSPQSQLGZZPI-BIIVOSGPSA-N 0 0 158.197 0.314 10 0 ACAERN Nc1ccc2c(c1O)C[C@H]([NH3+])CO2 713726717 572572022 /nfs/dbraw/zinc/57/20/22/572572022.db2.gz ATGVMTIGSSZWDF-YFKPBYRVSA-N 0 0 180.207 0.237 10 0 ACAERN CC(C)C[C@H](O)/C=C\CO 307830821 572572023 /nfs/dbraw/zinc/57/20/23/572572023.db2.gz KGPGJQRRVYRIOU-TUUFMJSCSA-N 0 0 144.214 0.942 10 0 ACAERN Cc1nc(-c2ccn(C)n2)cc(=O)[nH]1 584906069 572572069 /nfs/dbraw/zinc/57/20/69/572572069.db2.gz RWYCZRSVJPCTCR-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN CC[N@H+](CCO)C/C(C)=C/C(=O)[O-] 84725298 572572076 /nfs/dbraw/zinc/57/20/76/572572076.db2.gz FLCMINSXPXVJFD-SOFGYWHQSA-N 0 0 187.239 0.332 10 0 ACAERN COC(=O)c1cocc1[C@H]([NH3+])C(=O)[O-] 238339023 572572116 /nfs/dbraw/zinc/57/21/16/572572116.db2.gz HHVIZELTTAKWHS-LURJTMIESA-N 0 0 199.162 0.151 10 0 ACAERN CC/C=C/C=C\[C@H](O)CO 307828316 572572161 /nfs/dbraw/zinc/57/21/61/572572161.db2.gz IKZSEGBDMQLLHK-MSZWJBESSA-N 0 0 142.198 0.862 10 0 ACAERN O=C([O-])C[C@@H](C1CC1)[N@@H+]1CC[C@@H](O)C1 251426055 572572176 /nfs/dbraw/zinc/57/21/76/572572176.db2.gz SWEFWDOQNVXLCM-BDAKNGLRSA-N 0 0 199.250 0.306 10 0 ACAERN COC(=O)c1c(OC)cncc1OC 238334296 572572232 /nfs/dbraw/zinc/57/22/32/572572232.db2.gz LDRJFVPTZSDDIT-UHFFFAOYSA-N 0 0 197.190 0.885 10 0 ACAERN CC[C@@H](CC(=O)[O-])[N@@H+]1CC[C@@H](O)C1 251393383 572572260 /nfs/dbraw/zinc/57/22/60/572572260.db2.gz XFTSGYYIFFQUIU-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN COC(CNc1cnn(C)c1)OC 84711476 572572266 /nfs/dbraw/zinc/57/22/66/572572266.db2.gz SKVRCCPSBYSSNC-UHFFFAOYSA-N 0 0 185.227 0.451 10 0 ACAERN CCNc1cc(C)[nH]c(=S)n1 584906114 572572282 /nfs/dbraw/zinc/57/22/82/572572282.db2.gz FLOVNDNPNZTDBP-UHFFFAOYSA-N 0 0 169.253 1.506 10 0 ACAERN CN1[C@H]2CC[C@@H]1c1c(CO)noc1C2 87547561 572572304 /nfs/dbraw/zinc/57/23/04/572572304.db2.gz CIWRIOFKDQWDLI-POYBYMJQSA-N 0 0 194.234 0.858 10 0 ACAERN Cn1cc(CO)c(OCC2CC2)n1 584906066 572572359 /nfs/dbraw/zinc/57/23/59/572572359.db2.gz QLCBMPCNRAMWCX-UHFFFAOYSA-N 0 0 182.223 0.701 10 0 ACAERN [NH3+]CCCC[C@@H](OC1CC1)C(=O)[O-] 713292193 572572413 /nfs/dbraw/zinc/57/24/13/572572413.db2.gz VLNSENGZYYMINO-MRVPVSSYSA-N 0 0 187.239 0.748 10 0 ACAERN CC[C@H](CC(=O)[O-])[N@@H+]1CC[C@@H](O)C1 251393379 572572451 /nfs/dbraw/zinc/57/24/51/572572451.db2.gz XFTSGYYIFFQUIU-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN Nc1ccc(CC(=O)OC2CC2)nc1 713287874 572572467 /nfs/dbraw/zinc/57/24/67/572572467.db2.gz QCGFDZKRHLLCOX-UHFFFAOYSA-N 0 0 192.218 0.912 10 0 ACAERN CO[C@H]1[C@@H](OC2CC2)C[C@H]1O 713290803 572572472 /nfs/dbraw/zinc/57/24/72/572572472.db2.gz KHSSPQSQLGZZPI-GJMOJQLCSA-N 0 0 158.197 0.314 10 0 ACAERN CC[C@@H](CCO)Nc1nccnc1F 402663321 572572487 /nfs/dbraw/zinc/57/24/87/572572487.db2.gz PGVYCMKWBJZADA-ZETCQYMHSA-N 0 0 199.229 0.611 10 0 ACAERN COC(CC/C=C/CO)OC 238335828 572572519 /nfs/dbraw/zinc/57/25/19/572572519.db2.gz UJKCPXOSLFEQFB-HWKANZROSA-N 0 0 160.213 0.934 10 0 ACAERN CC[C@H](C(=O)OC)[C@@H](C)NC(C)=O 114593428 572572581 /nfs/dbraw/zinc/57/25/81/572572581.db2.gz WPWXXQQBCJDZTA-SVRRBLITSA-N 0 0 187.239 0.710 10 0 ACAERN Nc1nc(OC2CC2)c2[nH]cnc2n1 713295160 572572587 /nfs/dbraw/zinc/57/25/87/572572587.db2.gz MSGHZUPIEOBZTF-UHFFFAOYSA-N 0 0 191.194 0.476 10 0 ACAERN CC[C@@H](C(=O)OC)[C@H](C)NC(C)=O 114593430 572572599 /nfs/dbraw/zinc/57/25/99/572572599.db2.gz WPWXXQQBCJDZTA-POYBYMJQSA-N 0 0 187.239 0.710 10 0 ACAERN Nc1ccc2c(c1O)C[C@@H]([NH3+])CO2 713726705 572572604 /nfs/dbraw/zinc/57/26/04/572572604.db2.gz ATGVMTIGSSZWDF-RXMQYKEDSA-N 0 0 180.207 0.237 10 0 ACAERN CC(C)[C@H]1C[N@H+](C)C[C@H]1C(=O)[O-] 251439702 572572619 /nfs/dbraw/zinc/57/26/19/572572619.db2.gz UZCOREINAOWUOR-HTQZYQBOSA-N 0 0 171.240 0.905 10 0 ACAERN COC(=O)CCC[C@H]1OC[C@H]1O 238334589 572572641 /nfs/dbraw/zinc/57/26/41/572572641.db2.gz KDVPMGUSJPHEDW-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN O=C1C[C@H](N2CCCCC2=O)CCN1 114599541 572572654 /nfs/dbraw/zinc/57/26/54/572572654.db2.gz DIMDGRHMCBVVBT-MRVPVSSYSA-N 0 0 196.250 0.278 10 0 ACAERN CCO[C@H]1C=CC(=O)N1 39602809 572572661 /nfs/dbraw/zinc/57/26/61/572572661.db2.gz SFHSVISPFNDPKR-LURJTMIESA-N 0 0 127.143 0.035 10 0 ACAERN C/C(=C\C(=O)[O-])C[N@@H+](C)C[C@@H](C)O 84725363 572572851 /nfs/dbraw/zinc/57/28/51/572572851.db2.gz UFLMYLPJILOITN-RXLGXGPVSA-N 0 0 187.239 0.330 10 0 ACAERN CC[N@H+](C)CCNc1nccnc1F 402627234 572572931 /nfs/dbraw/zinc/57/29/31/572572931.db2.gz XXEGNNFARVPNBV-UHFFFAOYSA-N 0 0 198.245 0.401 10 0 ACAERN COC(=O)c1cncc(OC(C)=O)c1 238334290 572572934 /nfs/dbraw/zinc/57/29/34/572572934.db2.gz LRYVUHWLGOBPSK-UHFFFAOYSA-N 0 0 195.174 0.794 10 0 ACAERN COC(=O)CCC[C@](C)(O)CO 238334651 572573021 /nfs/dbraw/zinc/57/30/21/572573021.db2.gz NUFKGJBCXNGVLC-QMMMGPOBSA-N 0 0 176.212 0.073 10 0 ACAERN COC(=O)Cc1nc(C2(C)CC2)no1 87548682 572573158 /nfs/dbraw/zinc/57/31/58/572573158.db2.gz NYTPFFQMUKYFKQ-UHFFFAOYSA-N 0 0 196.206 0.837 10 0 ACAERN COC(=O)C[C@@H](O)CC[C@H](C)O 238339261 572573163 /nfs/dbraw/zinc/57/31/63/572573163.db2.gz MEGWAFJOFRUWLX-BQBZGAKWSA-N 0 0 176.212 0.071 10 0 ACAERN COC(=O)C[C@@H]([NH3+])C1C=COC1=O 238335167 572573171 /nfs/dbraw/zinc/57/31/71/572573171.db2.gz BQOVRYCCUXJYHD-ZCFIWIBFSA-N 0 0 185.179 0.548 10 0 ACAERN CC(C)C[C@@H](O)/C=C\CO 307830823 572573181 /nfs/dbraw/zinc/57/31/81/572573181.db2.gz KGPGJQRRVYRIOU-VEMNSZJBSA-N 0 0 144.214 0.942 10 0 ACAERN Cc1nc(-c2ccnn2C)cc(=O)[nH]1 584906080 572573282 /nfs/dbraw/zinc/57/32/82/572573282.db2.gz USYZZAGSTQVDKL-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN Cc1ccc(N=[S@](C)(N)=O)cn1 404741086 572573288 /nfs/dbraw/zinc/57/32/88/572573288.db2.gz BBNQFKZYDWZOQE-LBPRGKRZSA-N 0 0 185.252 0.993 10 0 ACAERN OCc1ccc(OC2CC2)nn1 713290850 572573289 /nfs/dbraw/zinc/57/32/89/572573289.db2.gz LPDNNXFHSLVBJH-UHFFFAOYSA-N 0 0 166.180 0.510 10 0 ACAERN Cc1cnc(-n2cc(C)c(N)n2)nc1 69760437 572573311 /nfs/dbraw/zinc/57/33/11/572573311.db2.gz CPBHEAIPKNETSW-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN COC(=O)[C@@H](C)C[C@H]1CCC(=O)N1 238334260 572573382 /nfs/dbraw/zinc/57/33/82/572573382.db2.gz HNPFQHHFASYSDY-NKWVEPMBSA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)[C@@H](O)CNc1nccnc1F 402664702 572573410 /nfs/dbraw/zinc/57/34/10/572573410.db2.gz QBDCLSSCVLIUSU-ZETCQYMHSA-N 0 0 199.229 0.466 10 0 ACAERN COC(=O)c1cnn([C@H](C)CO)c1 238335762 572573422 /nfs/dbraw/zinc/57/34/22/572573422.db2.gz BFHGGNWFICJNFG-ZCFIWIBFSA-N 0 0 184.195 0.223 10 0 ACAERN O=C([O-])[C@@H](CC1CC1)[N@@H+]1CC[C@@H](O)C1 251413798 572573482 /nfs/dbraw/zinc/57/34/82/572573482.db2.gz RIERAKHHMCWCFN-RKDXNWHRSA-N 0 0 199.250 0.306 10 0 ACAERN CCOc1nn(C)cc1C(=O)OC 584906030 572573552 /nfs/dbraw/zinc/57/35/52/572573552.db2.gz DTPXIOVMQJRJRK-UHFFFAOYSA-N 0 0 184.195 0.605 10 0 ACAERN COC(=O)CC[N@@H+]1CCC[C@@H]1CF 393476272 572573735 /nfs/dbraw/zinc/57/37/35/572573735.db2.gz MBCHIVRHXZNTRL-MRVPVSSYSA-N 0 0 189.230 0.983 10 0 ACAERN COC(=O)c1csc(CCO)n1 238339437 572573816 /nfs/dbraw/zinc/57/38/16/572573816.db2.gz VKSXCPZJWZYLRU-UHFFFAOYSA-N 0 0 187.220 0.465 10 0 ACAERN CO[C@@H]1[C@@H](O)C[C@H]1OC1CC1 713290804 572573854 /nfs/dbraw/zinc/57/38/54/572573854.db2.gz KHSSPQSQLGZZPI-XLPZGREQSA-N 0 0 158.197 0.314 10 0 ACAERN CC/C=C/C=C\[C@@H](O)CO 307828318 572573887 /nfs/dbraw/zinc/57/38/87/572573887.db2.gz IKZSEGBDMQLLHK-NVPNQYESSA-N 0 0 142.198 0.862 10 0 ACAERN CC/C=C\COC(=O)CO 307830832 572574007 /nfs/dbraw/zinc/57/40/07/572574007.db2.gz KGWXZUPLWRBVBR-ARJAWSKDSA-N 0 0 144.170 0.488 10 0 ACAERN COC(=O)C[C@@H](O)CC[C@@H](C)O 238339247 572574012 /nfs/dbraw/zinc/57/40/12/572574012.db2.gz MEGWAFJOFRUWLX-RQJHMYQMSA-N 0 0 176.212 0.071 10 0 ACAERN CNc1cc(C)[nH]c(=S)n1 584906131 572574036 /nfs/dbraw/zinc/57/40/36/572574036.db2.gz WWVAUKMNNMQEOB-UHFFFAOYSA-N 0 0 155.226 1.115 10 0 ACAERN OCc1cnc(OC2CC2)cn1 713292321 572574090 /nfs/dbraw/zinc/57/40/90/572574090.db2.gz YKLXFRYZPBFJSF-UHFFFAOYSA-N 0 0 166.180 0.510 10 0 ACAERN Nc1ccnc(OC2CC2)c1N 713290841 572574154 /nfs/dbraw/zinc/57/41/54/572574154.db2.gz LKYOVNQSWDRCGW-UHFFFAOYSA-N 0 0 165.196 0.787 10 0 ACAERN OCc1cnc(OC2CC2)nc1 713291568 572574172 /nfs/dbraw/zinc/57/41/72/572574172.db2.gz SEDLORZCTWRWSL-UHFFFAOYSA-N 0 0 166.180 0.510 10 0 ACAERN COC(CO)(OC)c1cccc(N)c1 238339009 572574180 /nfs/dbraw/zinc/57/41/80/572574180.db2.gz BLIBDNIYXMDWCC-UHFFFAOYSA-N 0 0 197.234 0.707 10 0 ACAERN N=C(NO)c1cncc(OC2CC2)n1 713292245 572574289 /nfs/dbraw/zinc/57/42/89/572574289.db2.gz WSINYIWHPSNABJ-UHFFFAOYSA-N 0 0 194.194 0.322 10 0 ACAERN COC(=O)[C@H](C)C[C@@H]1CCCC(=O)N1 215546729 572574320 /nfs/dbraw/zinc/57/43/20/572574320.db2.gz UDMFJZOHIKKYPU-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CNC(=S)c1ccc[nH]1 114602559 572574328 /nfs/dbraw/zinc/57/43/28/572574328.db2.gz DEWSAGFXDVJUDM-UHFFFAOYSA-N 0 0 140.211 0.910 10 0 ACAERN COC(=O)[C@H](OC)[C@H](O)C(C)(C)C 238336785 572574513 /nfs/dbraw/zinc/57/45/13/572574513.db2.gz IVMCUULXUNEHPK-RQJHMYQMSA-N 0 0 190.239 0.581 10 0 ACAERN Cc1cc(C)n(-c2nccc(=O)[nH]2)n1 45957041 572574518 /nfs/dbraw/zinc/57/45/18/572574518.db2.gz ROLIKBAGQSKLBY-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN CC[C@@H]1[C@H]([NH3+])[C@@H](C(=O)[O-])CCN1C 251466818 572574553 /nfs/dbraw/zinc/57/45/53/572574553.db2.gz BCYZRGWEWPIDJD-XLPZGREQSA-N 0 0 186.255 0.129 10 0 ACAERN C[C@@H](O)[C@H](N)c1nc(CC2CC2)no1 87580265 572574576 /nfs/dbraw/zinc/57/45/76/572574576.db2.gz GMTUASIXXGQHOM-XRGYYRRGSA-N 0 0 197.238 0.403 10 0 ACAERN [NH3+]CCCC[C@H](OC1CC1)C(=O)[O-] 713292195 572574580 /nfs/dbraw/zinc/57/45/80/572574580.db2.gz VLNSENGZYYMINO-QMMMGPOBSA-N 0 0 187.239 0.748 10 0 ACAERN N[C@@H](CCO)c1nc(CC2CC2)no1 87580216 572574796 /nfs/dbraw/zinc/57/47/96/572574796.db2.gz GNZCJPZVASDQTK-ZETCQYMHSA-N 0 0 197.238 0.404 10 0 ACAERN Cn1ncnc1C[C@@H](O)CC1CC1 87581376 572574791 /nfs/dbraw/zinc/57/47/91/572574791.db2.gz HMNZHLKXPCZQJR-QMMMGPOBSA-N 0 0 181.239 0.519 10 0 ACAERN Nc1n[nH]c(C2C[C@@H]3C[C@@H]3C2)n1 87563868 572574893 /nfs/dbraw/zinc/57/48/93/572574893.db2.gz ANRGGEHLBOZLEN-XEAPYIEGSA-N 0 0 164.212 0.900 10 0 ACAERN C[C@H](O)[C@H](N)c1nc(CC2CC2)no1 87580263 572574899 /nfs/dbraw/zinc/57/48/99/572574899.db2.gz GMTUASIXXGQHOM-XNCJUZBTSA-N 0 0 197.238 0.403 10 0 ACAERN COC(=O)[C@@H](C)NC(=O)[C@H]1C=CCC1 238336284 572575103 /nfs/dbraw/zinc/57/51/03/572575103.db2.gz LTBVWOCIHJJVBR-SFYZADRCSA-N 0 0 197.234 0.630 10 0 ACAERN Cn1ncnc1C[C@H](O)CC1CC1 87581374 572575135 /nfs/dbraw/zinc/57/51/35/572575135.db2.gz HMNZHLKXPCZQJR-MRVPVSSYSA-N 0 0 181.239 0.519 10 0 ACAERN COC(=O)[C@@H](C)NC(=O)[C@@H]1C=CCC1 238336606 572575142 /nfs/dbraw/zinc/57/51/42/572575142.db2.gz LTBVWOCIHJJVBR-HTQZYQBOSA-N 0 0 197.234 0.630 10 0 ACAERN O=C(OCCO)[C@H]1C[C@H]1C1CC1 308068753 572575168 /nfs/dbraw/zinc/57/51/68/572575168.db2.gz AKPQZHDWDZWGOU-YUMQZZPRSA-N 0 0 170.208 0.568 10 0 ACAERN C[C@@H](C(=O)OC1COC1)C1CC1 308065414 572575175 /nfs/dbraw/zinc/57/51/75/572575175.db2.gz YKVKRDAQEVCKIT-ZCFIWIBFSA-N 0 0 170.208 0.975 10 0 ACAERN NNCC1C[C@@H]2C[C@@H]2C1 87563866 572575195 /nfs/dbraw/zinc/57/51/95/572575195.db2.gz NJTFMCCSYBOZLA-DGUCWDHESA-N 0 0 126.203 0.496 10 0 ACAERN Cn1ncnc1CC(=O)CC1CC1 87580738 572575309 /nfs/dbraw/zinc/57/53/09/572575309.db2.gz HWDPLYSUUUMNTR-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nc(CC2CC2)no1 87580268 572575343 /nfs/dbraw/zinc/57/53/43/572575343.db2.gz GMTUASIXXGQHOM-SVGQVSJJSA-N 0 0 197.238 0.403 10 0 ACAERN O=C(OCCO)[C@H]1C[C@@H]1C1CC1 308068749 572575400 /nfs/dbraw/zinc/57/54/00/572575400.db2.gz AKPQZHDWDZWGOU-SFYZADRCSA-N 0 0 170.208 0.568 10 0 ACAERN COC(=O)[C@H]1C[C@@H](CC(N)=O)C1(C)C 238336639 572575489 /nfs/dbraw/zinc/57/54/89/572575489.db2.gz WEOHTJOJVAJHOG-NKWVEPMBSA-N 0 0 199.250 0.697 10 0 ACAERN N[C@H](CCO)c1nc(CC2CC2)no1 87580214 572575520 /nfs/dbraw/zinc/57/55/20/572575520.db2.gz GNZCJPZVASDQTK-SSDOTTSWSA-N 0 0 197.238 0.404 10 0 ACAERN CC(=O)N[C@H](C)C(=O)OC(C)C 87555314 572575602 /nfs/dbraw/zinc/57/56/02/572575602.db2.gz VXKHUIHBQDZUCN-ZCFIWIBFSA-N 0 0 173.212 0.463 10 0 ACAERN COC(=O)C[C@@H]([NH3+])c1cncnc1 238336273 572575683 /nfs/dbraw/zinc/57/56/83/572575683.db2.gz CEJWKLJDPIWSBV-SSDOTTSWSA-N 0 0 181.195 0.040 10 0 ACAERN N[C@@H](CO)c1nc(CC2CC2)no1 87580200 572575700 /nfs/dbraw/zinc/57/57/00/572575700.db2.gz XLDUBVMEHLQDBE-LURJTMIESA-N 0 0 183.211 0.014 10 0 ACAERN N[C@H](CO)c1nc(CC2CC2)no1 87580198 572575874 /nfs/dbraw/zinc/57/58/74/572575874.db2.gz XLDUBVMEHLQDBE-ZCFIWIBFSA-N 0 0 183.211 0.014 10 0 ACAERN COC(=O)C[C@@H]([NH3+])c1c[nH]ccc1=O 238336225 572575962 /nfs/dbraw/zinc/57/59/62/572575962.db2.gz JVBKTLDMRTZZFZ-SSDOTTSWSA-N 0 0 196.206 0.350 10 0 ACAERN CC/C=C\C(=O)NOC 307831754 572575982 /nfs/dbraw/zinc/57/59/82/572575982.db2.gz VGHMTJXMOQVFIU-PLNGDYQASA-N 0 0 129.159 0.630 10 0 ACAERN C[C@@H]1C[N@@H+](C)C[C@H](C)[C@H]1C(=O)[O-] 251523034 572576068 /nfs/dbraw/zinc/57/60/68/572576068.db2.gz AFNVNUBSTYDNAO-JIGDXULJSA-N 0 0 171.240 0.905 10 0 ACAERN COC(=O)Cc1nc(CC2CC2)no1 87580457 572576188 /nfs/dbraw/zinc/57/61/88/572576188.db2.gz HLWZZNMONVLHQM-UHFFFAOYSA-N 0 0 196.206 0.738 10 0 ACAERN CC[C@@H]1[C@H]([NH3+])CC[C@H]1C(=O)[O-] 251464091 572576255 /nfs/dbraw/zinc/57/62/55/572576255.db2.gz AXYXZNWKZGLLLQ-RRKCRQDMSA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)C[C@@H](O)[C@H]1CC1(C)C 238340484 572576373 /nfs/dbraw/zinc/57/63/73/572576373.db2.gz FCBXXPORWYCWDD-RNFRBKRXSA-N 0 0 172.224 0.957 10 0 ACAERN CCCNC(=O)CN1CCC(=O)CC1 87555556 572576423 /nfs/dbraw/zinc/57/64/23/572576423.db2.gz UYWNIPVHIFBDRE-UHFFFAOYSA-N 0 0 198.266 0.178 10 0 ACAERN CC[C@H]1[C@@H](C(=O)[O-])CC[C@H]1[NH3+] 251464088 572576442 /nfs/dbraw/zinc/57/64/42/572576442.db2.gz AXYXZNWKZGLLLQ-LYFYHCNISA-N 0 0 157.213 0.835 10 0 ACAERN CCOCC(C)(C)CNC(N)=S 308065408 572576447 /nfs/dbraw/zinc/57/64/47/572576447.db2.gz YKNVJLWRCCEBDF-UHFFFAOYSA-N 0 0 190.312 0.882 10 0 ACAERN Fc1nccnc1NCc1ccno1 402735434 572576565 /nfs/dbraw/zinc/57/65/65/572576565.db2.gz FQEINWNPVPNTJL-UHFFFAOYSA-N 0 0 194.169 0.638 10 0 ACAERN CCNC(=O)N[C@H]1CC[C@@H]1COC 393476785 572576584 /nfs/dbraw/zinc/57/65/84/572576584.db2.gz SEAGEKCWAYWTQO-SFYZADRCSA-N 0 0 186.255 0.731 10 0 ACAERN CC[C@@H]1[C@@H]([NH3+])[C@@H](C(=O)[O-])CCN1C 251466813 572576741 /nfs/dbraw/zinc/57/67/41/572576741.db2.gz BCYZRGWEWPIDJD-RNJXMRFFSA-N 0 0 186.255 0.129 10 0 ACAERN O=C(OCCO)[C@@H]1C[C@H]1C1CC1 308068745 572576796 /nfs/dbraw/zinc/57/67/96/572576796.db2.gz AKPQZHDWDZWGOU-JGVFFNPUSA-N 0 0 170.208 0.568 10 0 ACAERN CC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)C(=O)[O-] 71739891 572581883 /nfs/dbraw/zinc/58/18/83/572581883.db2.gz JWLRKOGKHGXSQP-RQJHMYQMSA-N 0 0 187.239 0.616 10 0 ACAERN CON(C)c1cc(N)ccc1C(N)=O 69764463 572576971 /nfs/dbraw/zinc/57/69/71/572576971.db2.gz RSYQVMSGCSQSFQ-UHFFFAOYSA-N 0 0 195.222 0.365 10 0 ACAERN CCCOC(=O)[C@@H](C)NC(C)=O 87555318 572577072 /nfs/dbraw/zinc/57/70/72/572577072.db2.gz BSVNFPNHGGFQCP-ZCFIWIBFSA-N 0 0 173.212 0.464 10 0 ACAERN COC(=N)C1CC[NH+](C)CC1 114624061 572577006 /nfs/dbraw/zinc/57/70/06/572577006.db2.gz GDFYQXCDIHAKLY-UHFFFAOYSA-N 0 0 156.229 0.952 10 0 ACAERN COCc1cc(=O)[nH]c(CC2CC2)n1 87580512 572577014 /nfs/dbraw/zinc/57/70/14/572577014.db2.gz APROHUSUDANOTL-UHFFFAOYSA-N 0 0 194.234 0.869 10 0 ACAERN COCn1cc(C=O)cc1C(=O)OC 238340084 572577262 /nfs/dbraw/zinc/57/72/62/572577262.db2.gz XAHVBPSPAQDWRY-UHFFFAOYSA-N 0 0 197.190 0.691 10 0 ACAERN CC(=O)CCCN(C)C(C)=O 238340046 572577305 /nfs/dbraw/zinc/57/73/05/572577305.db2.gz NBTVGWSKWDTUEJ-UHFFFAOYSA-N 0 0 157.213 0.834 10 0 ACAERN COCn1cc(CO)cc1C(=O)OC 238340167 572577314 /nfs/dbraw/zinc/57/73/14/572577314.db2.gz KZZUVCLTKUOYCP-UHFFFAOYSA-N 0 0 199.206 0.371 10 0 ACAERN C[C@H](O)[C@@H](N)c1nc(CC2CC2)no1 87580267 572577346 /nfs/dbraw/zinc/57/73/46/572577346.db2.gz GMTUASIXXGQHOM-YLWLKBPMSA-N 0 0 197.238 0.403 10 0 ACAERN COCn1cnc(/C=C/CO)c1 238340613 572577362 /nfs/dbraw/zinc/57/73/62/572577362.db2.gz SYORKSJYXLUSHB-NSCUHMNNSA-N 0 0 168.196 0.493 10 0 ACAERN COC(=O)[C@@H](C)n1cc(CO)cn1 238343315 572577494 /nfs/dbraw/zinc/57/74/94/572577494.db2.gz SMELSLSLYYDLBC-ZCFIWIBFSA-N 0 0 184.195 0.109 10 0 ACAERN O=C([O-])CC[NH2+]C/C=C\Cl 208719749 572577572 /nfs/dbraw/zinc/57/75/72/572577572.db2.gz LQIUERLOCCBHHQ-IWQZZHSRSA-N 0 0 163.604 0.803 10 0 ACAERN COC(=O)C[C@@H](O)[C@H]1CCCO1 238340547 572577589 /nfs/dbraw/zinc/57/75/89/572577589.db2.gz LBFWQLXLQPJATQ-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN COC(=O)CCNC(=O)SC 238340179 572577602 /nfs/dbraw/zinc/57/76/02/572577602.db2.gz KRKJMVYQJHDFEF-UHFFFAOYSA-N 0 0 177.225 0.622 10 0 ACAERN C[C@@H](CC(C)(CO)CO)[C@@H](C)O 308069495 572577763 /nfs/dbraw/zinc/57/77/63/572577763.db2.gz ATYPMTDYOKDKNB-JGVFFNPUSA-N 0 0 176.256 0.384 10 0 ACAERN C[C@H]1CO[C@H](C)CN1c1c[nH]nc1N 251572990 572577815 /nfs/dbraw/zinc/57/78/15/572577815.db2.gz DMTQKWKKDKDIHI-NKWVEPMBSA-N 0 0 196.254 0.606 10 0 ACAERN Cc1nonc1CN[C@H]1C[C@H]1C 69795187 572577888 /nfs/dbraw/zinc/57/78/88/572577888.db2.gz SJOONIYRGISRKZ-VDTYLAMSSA-N 0 0 167.212 0.876 10 0 ACAERN [NH3+]Cc1cccc2onc(C(=O)[O-])c12 214674530 572584092 /nfs/dbraw/zinc/58/40/92/572584092.db2.gz BATBCMHXLNMENT-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN CC(=O)C[N@@H+](C[C@H](C)C(=O)[O-])C1CC1 71739517 572578011 /nfs/dbraw/zinc/57/80/11/572578011.db2.gz XMYCQFCZJNIIOV-ZETCQYMHSA-N 0 0 199.250 0.761 10 0 ACAERN CC1C[NH+](C[C@H]2C[C@@H](C(=O)[O-])CO2)C1 714082500 572578033 /nfs/dbraw/zinc/57/80/33/572578033.db2.gz LGKXUSOOEHCALK-RKDXNWHRSA-N 0 0 199.250 0.428 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](CC(N)=O)C1(C)C 238344396 572578083 /nfs/dbraw/zinc/57/80/83/572578083.db2.gz WEOHTJOJVAJHOG-BQBZGAKWSA-N 0 0 199.250 0.697 10 0 ACAERN CCOC(=O)[C@@H]1[C@@H]2CCO[C@@]21C 197856386 572578164 /nfs/dbraw/zinc/57/81/64/572578164.db2.gz KSDNKVSOXMZVDE-ZKWXMUAHSA-N 0 0 170.208 0.975 10 0 ACAERN CCC[N@H+](CCC(=O)[O-])C[C@H](C)O 71737168 572578451 /nfs/dbraw/zinc/57/84/51/572578451.db2.gz ACIIHHABSAEYHN-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN CC[C@H](CO)[N@H+](C)CCC(=O)[O-] 71738321 572578598 /nfs/dbraw/zinc/57/85/98/572578598.db2.gz JVEXMXCWXYWRPE-SSDOTTSWSA-N 0 0 175.228 0.164 10 0 ACAERN COC(=O)/C=C\[C@H](C)O 214160061 572578666 /nfs/dbraw/zinc/57/86/66/572578666.db2.gz SUMCTISXZSKAKN-XUELKZDXSA-N 0 0 130.143 0.096 10 0 ACAERN CC[C@H](CO)[N@H+](CC)CCC(=O)[O-] 71738237 572578684 /nfs/dbraw/zinc/57/86/84/572578684.db2.gz XNKQUNCVKQCQOS-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN CC[C@@H](CO)Nc1nccnc1F 402822373 572578805 /nfs/dbraw/zinc/57/88/05/572578805.db2.gz YRQZYJDITDGWDH-LURJTMIESA-N 0 0 185.202 0.220 10 0 ACAERN CC[C@@H](CO)[N@H+](CC)CCC(=O)[O-] 71738236 572578814 /nfs/dbraw/zinc/57/88/14/572578814.db2.gz XNKQUNCVKQCQOS-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN CN(CCF)Cc1ccnn1C 308069556 572578901 /nfs/dbraw/zinc/57/89/01/572578901.db2.gz AJXYZTWBDWGZBT-UHFFFAOYSA-N 0 0 171.219 0.821 10 0 ACAERN Cc1nonc1CN[C@@H]1C[C@@H]1C 69795181 572578941 /nfs/dbraw/zinc/57/89/41/572578941.db2.gz SJOONIYRGISRKZ-CAHLUQPWSA-N 0 0 167.212 0.876 10 0 ACAERN C[C@H](O)Cc1nc(CC2CC2)no1 87584001 572578989 /nfs/dbraw/zinc/57/89/89/572578989.db2.gz XBHITPVDGDKCPJ-LURJTMIESA-N 0 0 182.223 0.945 10 0 ACAERN Cc1csc2c1C(=O)[C@H](N)CO2 74299389 572579030 /nfs/dbraw/zinc/57/90/30/572579030.db2.gz PFELUSXBAZSAMD-RXMQYKEDSA-N 0 0 183.232 0.959 10 0 ACAERN COC(OC)[C@@H](C[C@@H](C)O)OC 238346235 572579092 /nfs/dbraw/zinc/57/90/92/572579092.db2.gz WIGNULLGJAUPLW-RNFRBKRXSA-N 0 0 178.228 0.391 10 0 ACAERN Cc1nc2c(s1)C(=O)[C@@H](N)N2C 74299375 572579122 /nfs/dbraw/zinc/57/91/22/572579122.db2.gz JVFRSFUZQHIECA-LURJTMIESA-N 0 0 183.236 0.369 10 0 ACAERN COCOC[C@@]1(C)CC(=O)CO1 238343957 572579167 /nfs/dbraw/zinc/57/91/67/572579167.db2.gz HVQNURJARXLCHN-MRVPVSSYSA-N 0 0 174.196 0.355 10 0 ACAERN C[C@H](O)[C@@H](C)CC(C)(CO)CO 308069497 572579191 /nfs/dbraw/zinc/57/91/91/572579191.db2.gz ATYPMTDYOKDKNB-YUMQZZPRSA-N 0 0 176.256 0.384 10 0 ACAERN Cc1csc2c1C(=O)[C@@H](N)CO2 74299391 572579218 /nfs/dbraw/zinc/57/92/18/572579218.db2.gz PFELUSXBAZSAMD-YFKPBYRVSA-N 0 0 183.232 0.959 10 0 ACAERN CCC(=O)N1CCCN(C(C)=O)CC1 64553624 572579354 /nfs/dbraw/zinc/57/93/54/572579354.db2.gz MVDISFGZOIBTEI-UHFFFAOYSA-N 0 0 198.266 0.477 10 0 ACAERN CC[N@@H+](CC(C)=O)C[C@@H](C)C(=O)[O-] 71739417 572579494 /nfs/dbraw/zinc/57/94/94/572579494.db2.gz UORATWNWVWNVPO-SSDOTTSWSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@@H]1Oc2cc(CO)ccc2NC1=O 71742145 572579513 /nfs/dbraw/zinc/57/95/13/572579513.db2.gz AVUSQAWSFAQRAT-LURJTMIESA-N 0 0 193.202 0.898 10 0 ACAERN CC[N@H+](CCC(=O)[O-])CC(C)=O 71739328 572579557 /nfs/dbraw/zinc/57/95/57/572579557.db2.gz RYFTXTGOEWGXFP-UHFFFAOYSA-N 0 0 173.212 0.372 10 0 ACAERN O=C1C[C@@H](CO)Cc2sncc21 74299402 572579621 /nfs/dbraw/zinc/57/96/21/572579621.db2.gz GVZXXAKWDYOSBY-RXMQYKEDSA-N 0 0 183.232 0.881 10 0 ACAERN CCSc1cc(N)n(CCO)n1 87584331 572579629 /nfs/dbraw/zinc/57/96/29/572579629.db2.gz MTLZSFHJBZSYKJ-UHFFFAOYSA-N 0 0 187.268 0.570 10 0 ACAERN O=C(CO)OCC1(C(F)F)CC1 308069438 572579631 /nfs/dbraw/zinc/57/96/31/572579631.db2.gz AOOOJAMQAFJTHG-UHFFFAOYSA-N 0 0 180.150 0.567 10 0 ACAERN Cc1nonc1CN[C@@H]1C[C@H]1C 69795185 572579719 /nfs/dbraw/zinc/57/97/19/572579719.db2.gz SJOONIYRGISRKZ-IYSWYEEDSA-N 0 0 167.212 0.876 10 0 ACAERN C[C@@H]([NH2+]CC1CCC1)c1nnn[n-]1 87584648 572579777 /nfs/dbraw/zinc/57/97/77/572579777.db2.gz YMJIRYOUHJJMEO-ZCFIWIBFSA-N 0 0 181.243 0.650 10 0 ACAERN CC(=O)C[N@@H+](C)C[C@@H](C)C(=O)[O-] 71739490 572579819 /nfs/dbraw/zinc/57/98/19/572579819.db2.gz CVXQTRYYJAFWQD-ZCFIWIBFSA-N 0 0 173.212 0.228 10 0 ACAERN OCCCc1nc(CC2CC2)no1 87584179 572579834 /nfs/dbraw/zinc/57/98/34/572579834.db2.gz RUCYDLFHOFZZHC-UHFFFAOYSA-N 0 0 182.223 0.947 10 0 ACAERN Cc1nc(CN(C)CCO)c[nH]1 308069564 572579908 /nfs/dbraw/zinc/57/99/08/572579908.db2.gz AKOGZEHTFFBJMD-UHFFFAOYSA-N 0 0 169.228 0.142 10 0 ACAERN COC(=O)CCc1ccc(O)cn1 114707658 572579981 /nfs/dbraw/zinc/57/99/81/572579981.db2.gz HMQJKSBHFNGRSD-UHFFFAOYSA-N 0 0 181.191 0.893 10 0 ACAERN Cc1nonc1CN[C@H]1C[C@@H]1C 69795183 572579995 /nfs/dbraw/zinc/57/99/95/572579995.db2.gz SJOONIYRGISRKZ-FSPLSTOPSA-N 0 0 167.212 0.876 10 0 ACAERN CC[C@@H](CO)[N@H+](C)CCC(=O)[O-] 71738320 572580177 /nfs/dbraw/zinc/58/01/77/572580177.db2.gz JVEXMXCWXYWRPE-ZETCQYMHSA-N 0 0 175.228 0.164 10 0 ACAERN C=C=C[C@@H](O)[C@H](C)OCOC 238346484 572580179 /nfs/dbraw/zinc/58/01/79/572580179.db2.gz HAGLMMDYHJMYIV-JGVFFNPUSA-N 0 0 158.197 0.697 10 0 ACAERN C[C@@H](O)Cc1nc(CC2CC2)no1 87584003 572580187 /nfs/dbraw/zinc/58/01/87/572580187.db2.gz XBHITPVDGDKCPJ-ZCFIWIBFSA-N 0 0 182.223 0.945 10 0 ACAERN Cn1cc(Nc2nccnc2F)cn1 402820803 572580297 /nfs/dbraw/zinc/58/02/97/572580297.db2.gz YFBCYFHSASTMEB-UHFFFAOYSA-N 0 0 193.185 0.515 10 0 ACAERN CC[C@H](C)[C@H]([NH3+])c1cc(=O)n(C)[n-]1 74299286 572580343 /nfs/dbraw/zinc/58/03/43/572580343.db2.gz DXHHPNXZRHGSPY-RCOVLWMOSA-N 0 0 183.255 0.578 10 0 ACAERN CC(=O)[C@@H](C)[N@H+](CCC(=O)[O-])C1CC1 71739789 572580384 /nfs/dbraw/zinc/58/03/84/572580384.db2.gz BQYPEYGDGCKAHF-SSDOTTSWSA-N 0 0 199.250 0.903 10 0 ACAERN CON(C)[C@@H](O)CCCCCO 238350557 572584168 /nfs/dbraw/zinc/58/41/68/572584168.db2.gz VJHNDDDQLTZFMH-QMMMGPOBSA-N 0 0 177.244 0.351 10 0 ACAERN C[C@H]1CN(c2c[nH]nc2N)[C@@H](C)CO1 251572981 572580419 /nfs/dbraw/zinc/58/04/19/572580419.db2.gz DMTQKWKKDKDIHI-BQBZGAKWSA-N 0 0 196.254 0.606 10 0 ACAERN C=C=C[C@H](O)[C@H](C)OCOC 238346374 572580545 /nfs/dbraw/zinc/58/05/45/572580545.db2.gz HAGLMMDYHJMYIV-YUMQZZPRSA-N 0 0 158.197 0.697 10 0 ACAERN Cc1nonc1Cn1ccnc1CO 69795660 572580585 /nfs/dbraw/zinc/58/05/85/572580585.db2.gz XLVQVZJHDBCKJY-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN CCON(C)C(=O)C(C)(C)OC 308069553 572580630 /nfs/dbraw/zinc/58/06/30/572580630.db2.gz AJRRHWCYYNHGFG-UHFFFAOYSA-N 0 0 175.228 0.821 10 0 ACAERN CC(=O)C[N@@H+](C)C[C@H](C)C(=O)[O-] 71739489 572580733 /nfs/dbraw/zinc/58/07/33/572580733.db2.gz CVXQTRYYJAFWQD-LURJTMIESA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H](O)[C@H](C)CC(C)(CO)CO 308069494 572580738 /nfs/dbraw/zinc/58/07/38/572580738.db2.gz ATYPMTDYOKDKNB-HTQZYQBOSA-N 0 0 176.256 0.384 10 0 ACAERN CC[C@@H](O)CNc1nccnc1F 402819928 572580855 /nfs/dbraw/zinc/58/08/55/572580855.db2.gz XWESOBZVFTYZKM-ZCFIWIBFSA-N 0 0 185.202 0.220 10 0 ACAERN COc1ccc(C(=O)N(C)CO)cc1 238346538 572580860 /nfs/dbraw/zinc/58/08/60/572580860.db2.gz PCTSUSNWLBGHHO-UHFFFAOYSA-N 0 0 195.218 0.717 10 0 ACAERN COCOCC[C@H]1C[C@H]1NC(N)=O 238342318 572581008 /nfs/dbraw/zinc/58/10/08/572581008.db2.gz JUHSEZFEOWGPRG-NKWVEPMBSA-N 0 0 188.227 0.054 10 0 ACAERN CCCP(=O)(CCO)CCO 114656304 572581009 /nfs/dbraw/zinc/58/10/09/572581009.db2.gz UGQQZVKDUFMFEJ-UHFFFAOYSA-N 0 0 180.184 0.744 10 0 ACAERN O=C1C[C@H](CO)Cc2sncc21 74299403 572581026 /nfs/dbraw/zinc/58/10/26/572581026.db2.gz GVZXXAKWDYOSBY-YFKPBYRVSA-N 0 0 183.232 0.881 10 0 ACAERN CC[N@H+](CCC(=O)[O-])[C@@H](C)C(C)=O 71739688 572581281 /nfs/dbraw/zinc/58/12/81/572581281.db2.gz HIUQVFFHLFMNTI-ZETCQYMHSA-N 0 0 187.239 0.761 10 0 ACAERN [NH3+][C@@H]1C[C@@H](CC(=O)[O-])CN(C2CC2)C1 251597858 572581339 /nfs/dbraw/zinc/58/13/39/572581339.db2.gz ZWCSUBVNYFZDHH-JGVFFNPUSA-N 0 0 198.266 0.273 10 0 ACAERN CC[N@H+](CCC(=O)[O-])[C@H](C)C(C)=O 71739689 572581509 /nfs/dbraw/zinc/58/15/09/572581509.db2.gz HIUQVFFHLFMNTI-SSDOTTSWSA-N 0 0 187.239 0.761 10 0 ACAERN COC(=O)[C@@H](CF)NC(C)(C)C 238350738 572581627 /nfs/dbraw/zinc/58/16/27/572581627.db2.gz MXLOJFCAHNXAOQ-ZCFIWIBFSA-N 0 0 177.219 0.886 10 0 ACAERN CCCNC(=S)NC[C@@H](C)CO 308067364 572581690 /nfs/dbraw/zinc/58/16/90/572581690.db2.gz ZGMQROUOMSSCAM-SSDOTTSWSA-N 0 0 190.312 0.489 10 0 ACAERN COC(=O)CC[C@H](C)n1nccc1N 238350364 572581769 /nfs/dbraw/zinc/58/17/69/572581769.db2.gz HBMKFSBUIAXIED-ZETCQYMHSA-N 0 0 197.238 0.980 10 0 ACAERN C[C@H](CF)NCc1cnc(N)o1 308066985 572581773 /nfs/dbraw/zinc/58/17/73/572581773.db2.gz ZFJMWONNQFETTH-RXMQYKEDSA-N 0 0 173.191 0.704 10 0 ACAERN CCC[N@H+](CCC(=O)[O-])C[C@@H](C)O 71737167 572581788 /nfs/dbraw/zinc/58/17/88/572581788.db2.gz ACIIHHABSAEYHN-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN CC(=O)[C@H](C)[N@@H+](C)C[C@H](C)C(=O)[O-] 71739890 572581816 /nfs/dbraw/zinc/58/18/16/572581816.db2.gz JWLRKOGKHGXSQP-BQBZGAKWSA-N 0 0 187.239 0.616 10 0 ACAERN COC(=O)[C@H]1NC(=O)[C@H]1CC1CC1 238345868 572581831 /nfs/dbraw/zinc/58/18/31/572581831.db2.gz XNAULXPFCHKICB-BQBZGAKWSA-N 0 0 183.207 0.074 10 0 ACAERN CCC[N@H+](CCC(=O)[O-])CC(C)=O 71739321 572581837 /nfs/dbraw/zinc/58/18/37/572581837.db2.gz ULDOVFGIQSVRSI-UHFFFAOYSA-N 0 0 187.239 0.762 10 0 ACAERN CC(=O)C[N@H+](CCC(=O)[O-])C1CC1 71739390 572581898 /nfs/dbraw/zinc/58/18/98/572581898.db2.gz ZPFFEHXDBWALNM-UHFFFAOYSA-N 0 0 185.223 0.515 10 0 ACAERN CC(=O)[C@H](C)[N@H+](CCC(=O)[O-])C1CC1 71739788 572581938 /nfs/dbraw/zinc/58/19/38/572581938.db2.gz BQYPEYGDGCKAHF-ZETCQYMHSA-N 0 0 199.250 0.903 10 0 ACAERN CCn1cc([C@@H]2[NH2+]C[C@H]2C2CC2)nn1 714507289 572581940 /nfs/dbraw/zinc/58/19/40/572581940.db2.gz KIWHVGSBCSTFPH-WCBMZHEXSA-N 0 0 192.266 0.969 10 0 ACAERN COC(=O)[C@H]1NC(=O)[C@@H]1CC1CC1 238345669 572581999 /nfs/dbraw/zinc/58/19/99/572581999.db2.gz XNAULXPFCHKICB-RQJHMYQMSA-N 0 0 183.207 0.074 10 0 ACAERN CCCNC(=S)NC[C@H](C)CO 308067365 572582036 /nfs/dbraw/zinc/58/20/36/572582036.db2.gz ZGMQROUOMSSCAM-ZETCQYMHSA-N 0 0 190.312 0.489 10 0 ACAERN CC(=O)OC[C@H](C)CS(C)(=O)=O 308066935 572582098 /nfs/dbraw/zinc/58/20/98/572582098.db2.gz ZETZWILMKQMHNL-LURJTMIESA-N 0 0 194.252 0.230 10 0 ACAERN CON(C)[C@H](O)CCCCCO 238350637 572582157 /nfs/dbraw/zinc/58/21/57/572582157.db2.gz VJHNDDDQLTZFMH-MRVPVSSYSA-N 0 0 177.244 0.351 10 0 ACAERN Cc1c([C@@H]([NH3+])CN(C)C)cnn1C 74300178 572582227 /nfs/dbraw/zinc/58/22/27/572582227.db2.gz ITQNVDCMRBHCCZ-VIFPVBQESA-N 0 0 182.271 0.290 10 0 ACAERN CCOC(=O)CO[C@H]1C=C[C@@H](O)C1 197867257 572582245 /nfs/dbraw/zinc/58/22/45/572582245.db2.gz FUPYYGUVNAYNPU-SFYZADRCSA-N 0 0 186.207 0.256 10 0 ACAERN C[C@H]1Oc2cc(CO)ccc2NC1=O 71742144 572582270 /nfs/dbraw/zinc/58/22/70/572582270.db2.gz AVUSQAWSFAQRAT-ZCFIWIBFSA-N 0 0 193.202 0.898 10 0 ACAERN Cc1n[nH]cc1[C@@H](C(=O)[O-])[NH+](C)C 74299573 572582337 /nfs/dbraw/zinc/58/23/37/572582337.db2.gz OXUZSFZGKIEIGS-ZETCQYMHSA-N 0 0 183.211 0.405 10 0 ACAERN CC(=O)C[N@@H+](C[C@@H](C)C(=O)[O-])C1CC1 71739518 572582349 /nfs/dbraw/zinc/58/23/49/572582349.db2.gz XMYCQFCZJNIIOV-SSDOTTSWSA-N 0 0 199.250 0.761 10 0 ACAERN COC(=O)CC[C@H](C)CCO 238349969 572582417 /nfs/dbraw/zinc/58/24/17/572582417.db2.gz BJHNZHKILZCDSS-ZETCQYMHSA-N 0 0 160.213 0.958 10 0 ACAERN COC(=N)COC[C@@H]1CCOC1 402888202 572582419 /nfs/dbraw/zinc/58/24/19/572582419.db2.gz FDLRPOZFSRGDSG-SSDOTTSWSA-N 0 0 173.212 0.663 10 0 ACAERN CN[C@@H](CC(F)(F)F)C(=O)OC 238345467 572582465 /nfs/dbraw/zinc/58/24/65/572582465.db2.gz RMDNSHGSMRDWMP-BYPYZUCNSA-N 0 0 185.145 0.700 10 0 ACAERN C[C@@H]1COC(=O)CN1[C@H]1CC[C@H](O)C1 251590420 572582478 /nfs/dbraw/zinc/58/24/78/572582478.db2.gz CSMHJAJEMXGQTL-VGMNWLOBSA-N 0 0 199.250 0.147 10 0 ACAERN CC[N@@H+](CC(C)=O)C[C@H](C)C(=O)[O-] 71739418 572582546 /nfs/dbraw/zinc/58/25/46/572582546.db2.gz UORATWNWVWNVPO-ZETCQYMHSA-N 0 0 187.239 0.618 10 0 ACAERN CCOC(=O)CO[C@@H]1C=C[C@H](O)C1 197867279 572582667 /nfs/dbraw/zinc/58/26/67/572582667.db2.gz FUPYYGUVNAYNPU-JGVFFNPUSA-N 0 0 186.207 0.256 10 0 ACAERN CC[NH+](CC)C[C@@H](N)c1c[nH]cn1 74300175 572582698 /nfs/dbraw/zinc/58/26/98/572582698.db2.gz QXHAGTSAJHPJIF-MRVPVSSYSA-N 0 0 182.271 0.751 10 0 ACAERN C[C@@H]1COC(=O)CN1[C@H]1CC[C@@H](O)C1 251589998 572582707 /nfs/dbraw/zinc/58/27/07/572582707.db2.gz CSMHJAJEMXGQTL-HRDYMLBCSA-N 0 0 199.250 0.147 10 0 ACAERN COC(=O)CC[C@@H](C)NC(C)=O 238345817 572582711 /nfs/dbraw/zinc/58/27/11/572582711.db2.gz CQJBSQAVRWZRTI-ZCFIWIBFSA-N 0 0 173.212 0.464 10 0 ACAERN Cc1n[nH]cc1[C@H](C(=O)[O-])[NH+](C)C 74299575 572582728 /nfs/dbraw/zinc/58/27/28/572582728.db2.gz OXUZSFZGKIEIGS-SSDOTTSWSA-N 0 0 183.211 0.405 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1coc2cccnc12 214671855 572582785 /nfs/dbraw/zinc/58/27/85/572582785.db2.gz CYPRXMIDDFOBRC-SSDOTTSWSA-N 0 0 192.174 0.912 10 0 ACAERN Cn1cc(N)c(N2CCC[C@H](F)C2)n1 689479725 572582821 /nfs/dbraw/zinc/58/28/21/572582821.db2.gz DTJOTVHPAZGSGA-ZETCQYMHSA-N 0 0 198.245 0.941 10 0 ACAERN CON(C)CCNc1ccccn1 238349930 572582823 /nfs/dbraw/zinc/58/28/23/572582823.db2.gz CRUMIMNZAWMUBO-UHFFFAOYSA-N 0 0 181.239 0.987 10 0 ACAERN Cc1nsnc1-c1nonc1N 74299832 572582884 /nfs/dbraw/zinc/58/28/84/572582884.db2.gz FSTFQAUBUCWVCL-UHFFFAOYSA-N 0 0 183.196 0.479 10 0 ACAERN NC(=O)/C=C\c1nccs1 208747525 572582936 /nfs/dbraw/zinc/58/29/36/572582936.db2.gz FNRBSMZXCJAXEZ-UPHRSURJSA-N 0 0 154.194 0.642 10 0 ACAERN COc1ccc(C(=O)CCO)cc1O 238345775 572582947 /nfs/dbraw/zinc/58/29/47/572582947.db2.gz NTQWHTYMMAGERW-UHFFFAOYSA-N 0 0 196.202 0.966 10 0 ACAERN COC(=O)[C@H]1NC(=O)[C@@H]1CCC(C)C 238345714 572582961 /nfs/dbraw/zinc/58/29/61/572582961.db2.gz GHTAQWBIHYMVAR-SFYZADRCSA-N 0 0 199.250 0.710 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1coc2ncccc12 214672230 572582975 /nfs/dbraw/zinc/58/29/75/572582975.db2.gz NRVURCFSQVTKBZ-SSDOTTSWSA-N 0 0 192.174 0.912 10 0 ACAERN COC(=O)Cc1ccc2nccn2n1 114770444 572582989 /nfs/dbraw/zinc/58/29/89/572582989.db2.gz WGWUCBONUIURKA-UHFFFAOYSA-N 0 0 191.190 0.445 10 0 ACAERN C[C@H]1OC2=C(C(=O)CO2)C(=O)[C@@H]1N 74299914 572583026 /nfs/dbraw/zinc/58/30/26/572583026.db2.gz LSWKMIVLTXERKG-AWFVSMACSA-N 0 0 183.163 0.276 10 0 ACAERN COC(=O)CC[C@@H](C)CCO 238345619 572583119 /nfs/dbraw/zinc/58/31/19/572583119.db2.gz BJHNZHKILZCDSS-SSDOTTSWSA-N 0 0 160.213 0.958 10 0 ACAERN C/C=C1/C(=N)NC(=O)[C@H]1C 307832148 572583109 /nfs/dbraw/zinc/58/31/09/572583109.db2.gz QVCQGPXXRDJCLS-MXFQXMHVSA-N 0 0 138.170 0.676 10 0 ACAERN CC(C)(C)c1n[nH]nc1C(=O)CN 74300577 572583163 /nfs/dbraw/zinc/58/31/63/572583163.db2.gz SYUMLEPDOHFWGS-UHFFFAOYSA-N 0 0 182.227 0.244 10 0 ACAERN CC(=O)OC[C@@H](C)CS(C)(=O)=O 308066937 572583188 /nfs/dbraw/zinc/58/31/88/572583188.db2.gz ZETZWILMKQMHNL-ZCFIWIBFSA-N 0 0 194.252 0.230 10 0 ACAERN COC(=O)CCn1cc(C2CC2)nn1 114761529 572583290 /nfs/dbraw/zinc/58/32/90/572583290.db2.gz XWXBARGUKMTVIX-UHFFFAOYSA-N 0 0 195.222 0.719 10 0 ACAERN COCOC[C@]1(C)CC(=O)CO1 238345189 572583319 /nfs/dbraw/zinc/58/33/19/572583319.db2.gz HVQNURJARXLCHN-QMMMGPOBSA-N 0 0 174.196 0.355 10 0 ACAERN C/C=C\C(=O)NCCCO 114737610 572583387 /nfs/dbraw/zinc/58/33/87/572583387.db2.gz BVXIZCSNYUWQRY-RQOWECAXSA-N 0 0 143.186 0.061 10 0 ACAERN CCSCCN1C(=O)C=CC1=O 308066518 572583390 /nfs/dbraw/zinc/58/33/90/572583390.db2.gz YVJYFNMYKHVGRO-UHFFFAOYSA-N 0 0 185.248 0.665 10 0 ACAERN CCc1nsc2c1C(=O)CNC2 74300530 572583391 /nfs/dbraw/zinc/58/33/91/572583391.db2.gz WGBPLFTWAVYNLW-UHFFFAOYSA-N 0 0 182.248 0.991 10 0 ACAERN CCC1=NN2CC(N)=CN=C2S1 74300501 572583503 /nfs/dbraw/zinc/58/35/03/572583503.db2.gz QSOUAXRNYRQONT-UHFFFAOYSA-N 0 0 182.252 0.928 10 0 ACAERN CCC(CC)(OC)[C@H]([NH3+])C(=O)[O-] 308066667 572583558 /nfs/dbraw/zinc/58/35/58/572583558.db2.gz YYTQNDILIQONSL-ZCFIWIBFSA-N 0 0 175.228 0.604 10 0 ACAERN COC(=O)CC[C@H](C)NC(C)=O 238350156 572583582 /nfs/dbraw/zinc/58/35/82/572583582.db2.gz CQJBSQAVRWZRTI-LURJTMIESA-N 0 0 173.212 0.464 10 0 ACAERN Cc1ccc(C[C@@H]([NH3+])CC(=O)[O-])o1 74299768 572583596 /nfs/dbraw/zinc/58/35/96/572583596.db2.gz KAVJDCSNMNLWCZ-SSDOTTSWSA-N 0 0 183.207 0.933 10 0 ACAERN Cc1cnc([C@@H](C[NH3+])N(C)C)n1C 74300264 572583710 /nfs/dbraw/zinc/58/37/10/572583710.db2.gz XTUXFFLMAHAMOY-MRVPVSSYSA-N 0 0 182.271 0.290 10 0 ACAERN COC(=O)[C@H]1NC(=O)[C@H]1CCC(C)C 238345900 572583717 /nfs/dbraw/zinc/58/37/17/572583717.db2.gz GHTAQWBIHYMVAR-YUMQZZPRSA-N 0 0 199.250 0.710 10 0 ACAERN CNCC(=O)c1nc(C(C)C)no1 74299579 572583745 /nfs/dbraw/zinc/58/37/45/572583745.db2.gz IZZJSHBQOZEAEL-UHFFFAOYSA-N 0 0 183.211 0.595 10 0 ACAERN [NH3+]Cc1cccc2c(C(=O)[O-])noc12 214674315 572583994 /nfs/dbraw/zinc/58/39/94/572583994.db2.gz AKEYAYMWPVPTDG-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN Cc1cc(C[C@@H](C[NH3+])C(=O)[O-])co1 74299745 572584000 /nfs/dbraw/zinc/58/40/00/572584000.db2.gz SMLWSAORDNDDHL-QMMMGPOBSA-N 0 0 183.207 0.790 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1coc2ccncc12 214671928 572584004 /nfs/dbraw/zinc/58/40/04/572584004.db2.gz NJTCFDXYBXOICM-QMMMGPOBSA-N 0 0 192.174 0.912 10 0 ACAERN Cc1c([C@H]([NH3+])CN(C)C)cnn1C 74300176 572584012 /nfs/dbraw/zinc/58/40/12/572584012.db2.gz ITQNVDCMRBHCCZ-SECBINFHSA-N 0 0 182.271 0.290 10 0 ACAERN Cc1cc([C@@H](CC[NH3+])C(=O)[O-])[nH]n1 74299669 572584072 /nfs/dbraw/zinc/58/40/72/572584072.db2.gz ZZSZQCUYIWSQBE-ZCFIWIBFSA-N 0 0 183.211 0.235 10 0 ACAERN C/C=C1/C(=N)NC(=O)[C@@H]1C 307832150 572584107 /nfs/dbraw/zinc/58/41/07/572584107.db2.gz QVCQGPXXRDJCLS-OFWOHVDASA-N 0 0 138.170 0.676 10 0 ACAERN COC(=O)CC[C@@]1(CO)CCCO1 238349772 572584176 /nfs/dbraw/zinc/58/41/76/572584176.db2.gz DRRSUXDHIZAHGP-SECBINFHSA-N 0 0 188.223 0.481 10 0 ACAERN C[C@@H]1OC2=C(C(=O)CO2)C(=O)[C@H]1N 74299913 572584214 /nfs/dbraw/zinc/58/42/14/572584214.db2.gz LSWKMIVLTXERKG-DZSWIPIPSA-N 0 0 183.163 0.276 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2conc2c1 214672611 572584220 /nfs/dbraw/zinc/58/42/20/572584220.db2.gz HVIYZQLRALSILH-MRVPVSSYSA-N 0 0 192.174 0.912 10 0 ACAERN C[C@@H](CF)NCc1cnc(N)o1 308066988 572584270 /nfs/dbraw/zinc/58/42/70/572584270.db2.gz ZFJMWONNQFETTH-YFKPBYRVSA-N 0 0 173.191 0.704 10 0 ACAERN OCc1cnnn1CCCCF 308066390 572584312 /nfs/dbraw/zinc/58/43/12/572584312.db2.gz YSSTURUAXCWWKH-UHFFFAOYSA-N 0 0 173.191 0.520 10 0 ACAERN OCC(CO)COC1CCCC1 308067350 572584325 /nfs/dbraw/zinc/58/43/25/572584325.db2.gz ZFKLXEPPWRRSHF-UHFFFAOYSA-N 0 0 174.240 0.546 10 0 ACAERN Cc1cocc1C[C@H](C[NH3+])C(=O)[O-] 74299740 572584363 /nfs/dbraw/zinc/58/43/63/572584363.db2.gz PLNJUZJUQBPJQZ-SSDOTTSWSA-N 0 0 183.207 0.790 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1coc2cccnc12 214671804 572584446 /nfs/dbraw/zinc/58/44/46/572584446.db2.gz CYPRXMIDDFOBRC-ZETCQYMHSA-N 0 0 192.174 0.912 10 0 ACAERN C[C@@H]1COC(=O)CN1[C@@H]1CC[C@@H](O)C1 251590004 572584709 /nfs/dbraw/zinc/58/47/09/572584709.db2.gz CSMHJAJEMXGQTL-IWSPIJDZSA-N 0 0 199.250 0.147 10 0 ACAERN O=Cc1cc([C@@H]2COCCN2)ccn1 214679720 572584734 /nfs/dbraw/zinc/58/47/34/572584734.db2.gz LLIGBKBOZWTEST-JTQLQIEISA-N 0 0 192.218 0.555 10 0 ACAERN COCC[C@H](O)CCc1cnn(C)c1 230791507 572584820 /nfs/dbraw/zinc/58/48/20/572584820.db2.gz UDSYVZUFYGDDFZ-SNVBAGLBSA-N 0 0 198.266 0.750 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc2conc2c1 214672558 572584828 /nfs/dbraw/zinc/58/48/28/572584828.db2.gz HVIYZQLRALSILH-QMMMGPOBSA-N 0 0 192.174 0.912 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1coc2ncccc12 214672183 572584889 /nfs/dbraw/zinc/58/48/89/572584889.db2.gz NRVURCFSQVTKBZ-ZETCQYMHSA-N 0 0 192.174 0.912 10 0 ACAERN Nc1cncnc1N1CCC[C@@H](F)C1 689479348 572584902 /nfs/dbraw/zinc/58/49/02/572584902.db2.gz BCFILIMTKHBEDN-SSDOTTSWSA-N 0 0 196.229 0.997 10 0 ACAERN COC(OC)[C@@H](O)[C@H]1CCCC1=O 238347258 572585016 /nfs/dbraw/zinc/58/50/16/572585016.db2.gz WJYMMJVGLPMUSL-XPUUQOCRSA-N 0 0 188.223 0.335 10 0 ACAERN Cc1cnnc(N[C@@H](C)CC(N)=O)c1 235170011 572585021 /nfs/dbraw/zinc/58/50/21/572585021.db2.gz IPBYXORUALMUBF-ZETCQYMHSA-N 0 0 194.238 0.461 10 0 ACAERN CC(C)Cn1nc(N)c2c1OCO2 74299693 572585089 /nfs/dbraw/zinc/58/50/89/572585089.db2.gz AMODLVDQADTQNV-UHFFFAOYSA-N 0 0 183.211 0.850 10 0 ACAERN COC(=O)c1nc(C=O)ccc1OC 238347481 572585145 /nfs/dbraw/zinc/58/51/45/572585145.db2.gz MUZHLZQAAIQVMZ-UHFFFAOYSA-N 0 0 195.174 0.689 10 0 ACAERN Nc1cncnc1N1CCC[C@H](F)C1 689479349 572585153 /nfs/dbraw/zinc/58/51/53/572585153.db2.gz BCFILIMTKHBEDN-ZETCQYMHSA-N 0 0 196.229 0.997 10 0 ACAERN COC(=O)CC[C@@H](O)C(F)(F)F 238348290 572585187 /nfs/dbraw/zinc/58/51/87/572585187.db2.gz HLOIUULQBXRBPF-SCSAIBSYSA-N 0 0 186.129 0.863 10 0 ACAERN C[N@@H+]1CCC[C@@H]1CC[NH2+]CC(=O)[O-] 238347444 572585193 /nfs/dbraw/zinc/58/51/93/572585193.db2.gz DXVDCGQXWRALFD-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN COCO[C@@H](CO)[C@H](O)C(C)(C)C 238347759 572585274 /nfs/dbraw/zinc/58/52/74/572585274.db2.gz ULEBVYCFRLIQJU-YUMQZZPRSA-N 0 0 192.255 0.375 10 0 ACAERN [NH3+]Cc1noc2c(C(=O)[O-])cccc12 214674088 572585281 /nfs/dbraw/zinc/58/52/81/572585281.db2.gz RNBBPKQVIVFDIV-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN CC(C)C[C@H](C(=O)[O-])[C@H](O)[C@H](C)[NH3+] 308067712 572585325 /nfs/dbraw/zinc/58/53/25/572585325.db2.gz YTFSPXOMOYKSCS-BIIVOSGPSA-N 0 0 189.255 0.441 10 0 ACAERN COC(=O)c1cc(C)[nH]c1C(=O)OC 238348467 572585337 /nfs/dbraw/zinc/58/53/37/572585337.db2.gz IWYRYDPYEJJUFU-UHFFFAOYSA-N 0 0 197.190 0.896 10 0 ACAERN C[C@H](c1cccn1C)N(O)C(N)=O 74299641 572585349 /nfs/dbraw/zinc/58/53/49/572585349.db2.gz JIYPARWHDMAVHY-ZCFIWIBFSA-N 0 0 183.211 0.856 10 0 ACAERN COC(=O)[C@@H]1C[C@H](CC(N)=O)C1(C)C 238348331 572585404 /nfs/dbraw/zinc/58/54/04/572585404.db2.gz WEOHTJOJVAJHOG-RQJHMYQMSA-N 0 0 199.250 0.697 10 0 ACAERN CCOC(=O)CO[C@H]1C=C[C@H](O)C1 197867276 572585462 /nfs/dbraw/zinc/58/54/62/572585462.db2.gz FUPYYGUVNAYNPU-YUMQZZPRSA-N 0 0 186.207 0.256 10 0 ACAERN Cc1occc1C[C@@H](C[NH3+])C(=O)[O-] 74299735 572585474 /nfs/dbraw/zinc/58/54/74/572585474.db2.gz MBGVFMUNAKHDBH-QMMMGPOBSA-N 0 0 183.207 0.790 10 0 ACAERN Cc1occc1C[C@H](C[NH3+])C(=O)[O-] 74299737 572585595 /nfs/dbraw/zinc/58/55/95/572585595.db2.gz MBGVFMUNAKHDBH-MRVPVSSYSA-N 0 0 183.207 0.790 10 0 ACAERN COC(=O)[C@@H](CCCCO)C(C)=O 238348521 572585622 /nfs/dbraw/zinc/58/56/22/572585622.db2.gz OBQVFOYZKAPSLO-QMMMGPOBSA-N 0 0 188.223 0.527 10 0 ACAERN CN[C@H](CC(F)(F)F)C(=O)OC 238348341 572585648 /nfs/dbraw/zinc/58/56/48/572585648.db2.gz RMDNSHGSMRDWMP-SCSAIBSYSA-N 0 0 185.145 0.700 10 0 ACAERN CC[NH+](CC)C[C@H](N)c1c[nH]cn1 74300174 572585658 /nfs/dbraw/zinc/58/56/58/572585658.db2.gz QXHAGTSAJHPJIF-QMMMGPOBSA-N 0 0 182.271 0.751 10 0 ACAERN COCO[C@@H](CO)[C@@H](O)C(C)(C)C 238347709 572585672 /nfs/dbraw/zinc/58/56/72/572585672.db2.gz ULEBVYCFRLIQJU-JGVFFNPUSA-N 0 0 192.255 0.375 10 0 ACAERN [NH3+]Cc1ccc2onc(C(=O)[O-])c2c1 214674458 572585694 /nfs/dbraw/zinc/58/56/94/572585694.db2.gz BVXULCNBNYYZIH-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN Cc1ccnc(CN=[S@](C)(N)=O)c1 404531850 572585777 /nfs/dbraw/zinc/58/57/77/572585777.db2.gz ZMHGZIWLLQKYHX-ZDUSSCGKSA-N 0 0 199.279 0.862 10 0 ACAERN CN1Cc2cscc2C(=O)[C@H]1N 74300510 572585857 /nfs/dbraw/zinc/58/58/57/572585857.db2.gz ZVVNVWRPWCYEJY-QMMMGPOBSA-N 0 0 182.248 0.661 10 0 ACAERN C/C=C/CC[C@@H]1OCN[C@@H]1C(=O)OC 238347201 572585923 /nfs/dbraw/zinc/58/59/23/572585923.db2.gz AJGYPKPFYKSEKI-FBFNWGNUSA-N 0 0 199.250 0.830 10 0 ACAERN [NH3+]Cc1noc2cccc(C(=O)[O-])c12 214674237 572585967 /nfs/dbraw/zinc/58/59/67/572585967.db2.gz WZEOGYXEXLABSP-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN Cc1cc(C[C@H](C[NH3+])C(=O)[O-])co1 74299746 572585990 /nfs/dbraw/zinc/58/59/90/572585990.db2.gz SMLWSAORDNDDHL-MRVPVSSYSA-N 0 0 183.207 0.790 10 0 ACAERN C[C@@H]1OC2=C(C(=O)CO2)C(=O)[C@@H]1N 74299916 572586106 /nfs/dbraw/zinc/58/61/06/572586106.db2.gz LSWKMIVLTXERKG-BBIVZNJYSA-N 0 0 183.163 0.276 10 0 ACAERN O=Cc1cccc([C@@H](O)CO)c1 205293423 572586122 /nfs/dbraw/zinc/58/61/22/572586122.db2.gz CTMHFVBELISBOG-VIFPVBQESA-N 0 0 166.176 0.525 10 0 ACAERN Cc1ccc(C[C@H]([NH3+])CC(=O)[O-])o1 74299766 572586157 /nfs/dbraw/zinc/58/61/57/572586157.db2.gz KAVJDCSNMNLWCZ-ZETCQYMHSA-N 0 0 183.207 0.933 10 0 ACAERN C[C@@H](CNC(=O)CO)C(F)(F)F 308068293 572586158 /nfs/dbraw/zinc/58/61/58/572586158.db2.gz ZWHOEFBOWBYBIV-BYPYZUCNSA-N 0 0 185.145 0.293 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1coc2ccncc12 214671984 572586192 /nfs/dbraw/zinc/58/61/92/572586192.db2.gz NJTCFDXYBXOICM-MRVPVSSYSA-N 0 0 192.174 0.912 10 0 ACAERN Cc1cc([C@H](CC[NH3+])C(=O)[O-])[nH]n1 74299671 572586195 /nfs/dbraw/zinc/58/61/95/572586195.db2.gz ZZSZQCUYIWSQBE-LURJTMIESA-N 0 0 183.211 0.235 10 0 ACAERN CC(C)C[C@H](C(=O)[O-])[C@@H](O)[C@H](C)[NH3+] 308067713 572586209 /nfs/dbraw/zinc/58/62/09/572586209.db2.gz YTFSPXOMOYKSCS-FXQIFTODSA-N 0 0 189.255 0.441 10 0 ACAERN Nc1ncccc1[C@H](O)[C@H]1CCOC1 69843761 572586244 /nfs/dbraw/zinc/58/62/44/572586244.db2.gz IWLAGNIQNVRYDH-IONNQARKSA-N 0 0 194.234 0.734 10 0 ACAERN CCOC(=O)CO[C@@H]1C=C[C@@H](O)C1 197867266 572586263 /nfs/dbraw/zinc/58/62/63/572586263.db2.gz FUPYYGUVNAYNPU-HTQZYQBOSA-N 0 0 186.207 0.256 10 0 ACAERN COC(=O)[C@@H](C)n1cnc(CO)c1 234555927 572586264 /nfs/dbraw/zinc/58/62/64/572586264.db2.gz ZQEHZNKOWLDAJI-ZCFIWIBFSA-N 0 0 184.195 0.109 10 0 ACAERN C[C@@H](c1cccn1C)N(O)C(N)=O 74299639 572586277 /nfs/dbraw/zinc/58/62/77/572586277.db2.gz JIYPARWHDMAVHY-LURJTMIESA-N 0 0 183.211 0.856 10 0 ACAERN Cc1cc(N)c(CN2CC(O)C2)o1 74300831 572586295 /nfs/dbraw/zinc/58/62/95/572586295.db2.gz MIFDCTZQSCYAQJ-UHFFFAOYSA-N 0 0 182.223 0.347 10 0 ACAERN C[C@@H](O)C(=O)OCc1ccno1 308068282 572586366 /nfs/dbraw/zinc/58/63/66/572586366.db2.gz ZVTKSRPUVZEHFA-RXMQYKEDSA-N 0 0 171.152 0.099 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1coc2cnccc12 214672058 572586425 /nfs/dbraw/zinc/58/64/25/572586425.db2.gz WUVNRHACVNNNAV-QMMMGPOBSA-N 0 0 192.174 0.912 10 0 ACAERN COC(OC)[C@H](O)[C@H]1CCCC1=O 238351631 572586458 /nfs/dbraw/zinc/58/64/58/572586458.db2.gz WJYMMJVGLPMUSL-POYBYMJQSA-N 0 0 188.223 0.335 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cc2ccoc2cn1 214671677 572586549 /nfs/dbraw/zinc/58/65/49/572586549.db2.gz LZOXLSITNAHRBE-QMMMGPOBSA-N 0 0 192.174 0.912 10 0 ACAERN CC(C)[C@@H]1OC[C@H]2N[C@H]2CO1 255963515 572586563 /nfs/dbraw/zinc/58/65/63/572586563.db2.gz AXFFCRVQWFKEBV-RNLVFQAGSA-N 0 0 157.213 0.356 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cc2ccoc2cn1 214671728 572586568 /nfs/dbraw/zinc/58/65/68/572586568.db2.gz LZOXLSITNAHRBE-MRVPVSSYSA-N 0 0 192.174 0.912 10 0 ACAERN Cn1cc(N)c(N2CCC[C@@H](F)C2)n1 689479724 572586578 /nfs/dbraw/zinc/58/65/78/572586578.db2.gz DTJOTVHPAZGSGA-SSDOTTSWSA-N 0 0 198.245 0.941 10 0 ACAERN Nc1ncccc1[C@H](O)[C@@H]1CCOC1 69843756 572586579 /nfs/dbraw/zinc/58/65/79/572586579.db2.gz IWLAGNIQNVRYDH-VXNVDRBHSA-N 0 0 194.234 0.734 10 0 ACAERN Cc1cc(CN=[S@@](C)(N)=O)ccn1 404528166 572586601 /nfs/dbraw/zinc/58/66/01/572586601.db2.gz VQVGBTAHLOQJKN-CYBMUJFWSA-N 0 0 199.279 0.862 10 0 ACAERN CCN(CC)c1nc(N)n(CC)n1 87587856 572586744 /nfs/dbraw/zinc/58/67/44/572586744.db2.gz KIRCIZODRCXNEY-UHFFFAOYSA-N 0 0 183.259 0.726 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](O)C1CCC1 87586471 572589949 /nfs/dbraw/zinc/58/99/49/572589949.db2.gz JNUAQXFWBSATBP-HTQZYQBOSA-N 0 0 187.239 0.038 10 0 ACAERN CCOC(=O)[C@@H](N)[C@@H](O)C1CCC1 87586474 572586944 /nfs/dbraw/zinc/58/69/44/572586944.db2.gz JNUAQXFWBSATBP-YUMQZZPRSA-N 0 0 187.239 0.038 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H](O)C1CCC1 87586473 572586967 /nfs/dbraw/zinc/58/69/67/572586967.db2.gz JNUAQXFWBSATBP-SFYZADRCSA-N 0 0 187.239 0.038 10 0 ACAERN [NH3+]Cc1ccc2c(C(=O)[O-])noc2c1 214674386 572586995 /nfs/dbraw/zinc/58/69/95/572586995.db2.gz GHLUHMDYLAMAAX-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN Nc1ncccc1[C@@H](O)[C@H]1CCOC1 69843763 572587142 /nfs/dbraw/zinc/58/71/42/572587142.db2.gz IWLAGNIQNVRYDH-CBAPKCEASA-N 0 0 194.234 0.734 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1coc2cnccc12 214672109 572587153 /nfs/dbraw/zinc/58/71/53/572587153.db2.gz WUVNRHACVNNNAV-MRVPVSSYSA-N 0 0 192.174 0.912 10 0 ACAERN [NH3+]Cc1noc2cc(C(=O)[O-])ccc12 214674162 572587253 /nfs/dbraw/zinc/58/72/53/572587253.db2.gz MTCOWAODVOHSEP-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN CCCn1nc(NCCOC)nc1N 87587103 572587287 /nfs/dbraw/zinc/58/72/87/572587287.db2.gz GYHAFEWAJAJCOT-UHFFFAOYSA-N 0 0 199.258 0.329 10 0 ACAERN COCC[NH2+][C@@H](C(=O)[O-])C1CCC1 87585483 572587354 /nfs/dbraw/zinc/58/73/54/572587354.db2.gz VTADRLLVBDVLRG-MRVPVSSYSA-N 0 0 187.239 0.476 10 0 ACAERN O=Cc1cc([C@H]2COCCN2)ccn1 214679769 572587364 /nfs/dbraw/zinc/58/73/64/572587364.db2.gz LLIGBKBOZWTEST-SNVBAGLBSA-N 0 0 192.218 0.555 10 0 ACAERN CCC(=O)[C@H](N)c1ccnn1C 402984952 572587464 /nfs/dbraw/zinc/58/74/64/572587464.db2.gz JRBRVVUNOCYYIR-MRVPVSSYSA-N 0 0 167.212 0.399 10 0 ACAERN COC[C@](C)(O)c1cccnc1N 69842779 572587491 /nfs/dbraw/zinc/58/74/91/572587491.db2.gz MQZMUMSRCLPGFZ-VIFPVBQESA-N 0 0 182.223 0.518 10 0 ACAERN CCOC(=O)[C@@H](NC)C1CCC1 87585353 572587787 /nfs/dbraw/zinc/58/77/87/572587787.db2.gz XPFIJPVSGPTHDN-QMMMGPOBSA-N 0 0 171.240 0.938 10 0 ACAERN Nc1nnc([C@H]2C[C@H]3CC[C@@H]2C3)n1N 87588111 572587824 /nfs/dbraw/zinc/58/78/24/572587824.db2.gz IZVUPSDREPYQBK-XVMARJQXSA-N 0 0 193.254 0.478 10 0 ACAERN C[C@@H](CCO)C(O)[C@@H](C)CCO 308068484 572587835 /nfs/dbraw/zinc/58/78/35/572587835.db2.gz ANMDNYREHBESMU-YUMQZZPRSA-N 0 0 176.256 0.384 10 0 ACAERN CC(C)Cn1cc(C(N)=O)c(N)n1 83260822 572588100 /nfs/dbraw/zinc/58/81/00/572588100.db2.gz VFWRDYYGWRCZFX-UHFFFAOYSA-N 0 0 182.227 0.220 10 0 ACAERN C[C@H]1C(=O)NN[C@H]1c1cccnc1 208846660 572588091 /nfs/dbraw/zinc/58/80/91/572588091.db2.gz FSLUYEFKHBPPNB-HTRCEHHLSA-N 0 0 177.207 0.393 10 0 ACAERN O=C([O-])[C@H]([NH2+]C1CC1)C1CCC1 87585341 572588092 /nfs/dbraw/zinc/58/80/92/572588092.db2.gz JAZUDTHDZOWQQW-MRVPVSSYSA-N 0 0 169.224 0.992 10 0 ACAERN CCN[C@@H](C(=O)OC)C1CCC1 87585347 572588111 /nfs/dbraw/zinc/58/81/11/572588111.db2.gz QBZVBKCPOPXEHS-MRVPVSSYSA-N 0 0 171.240 0.938 10 0 ACAERN COCCNc1nc(N)n(C(C)C)n1 87587088 572588187 /nfs/dbraw/zinc/58/81/87/572588187.db2.gz OBJDJDYRPRPYMW-UHFFFAOYSA-N 0 0 199.258 0.500 10 0 ACAERN CC(C)Cn1ncc(C(N)=O)c1N 83260832 572588267 /nfs/dbraw/zinc/58/82/67/572588267.db2.gz ZGUOXDFUBHACIO-UHFFFAOYSA-N 0 0 182.227 0.220 10 0 ACAERN CCCCn1nc(N(C)C)nc1N 87587798 572588317 /nfs/dbraw/zinc/58/83/17/572588317.db2.gz GLXYTSRYUZRCPW-UHFFFAOYSA-N 0 0 183.259 0.726 10 0 ACAERN C[C@H](CCO)C(O)[C@H](C)CCO 308068475 572588416 /nfs/dbraw/zinc/58/84/16/572588416.db2.gz ANMDNYREHBESMU-HTQZYQBOSA-N 0 0 176.256 0.384 10 0 ACAERN CCOC(=O)[C@H](NC)C1CCC1 87585352 572588495 /nfs/dbraw/zinc/58/84/95/572588495.db2.gz XPFIJPVSGPTHDN-MRVPVSSYSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@H]1C(=O)NN[C@H]1c1ccccn1 208846500 572588524 /nfs/dbraw/zinc/58/85/24/572588524.db2.gz RSSJPKAWYRGCOB-HTRCEHHLSA-N 0 0 177.207 0.393 10 0 ACAERN CCCCC[C@H](O)C[C@@H](O)CO 114845283 572588640 /nfs/dbraw/zinc/58/86/40/572588640.db2.gz HKOJJYDRGLLZLY-DTWKUNHWSA-N 0 0 176.256 0.671 10 0 ACAERN C[C@H](O)C(=O)OCc1ccno1 308068283 572588742 /nfs/dbraw/zinc/58/87/42/572588742.db2.gz ZVTKSRPUVZEHFA-YFKPBYRVSA-N 0 0 171.152 0.099 10 0 ACAERN COC(=O)C=CNC(C)(C)[C@H](C)O 234558665 572588758 /nfs/dbraw/zinc/58/87/58/572588758.db2.gz DZAWEYANECLHAP-XPPMVYLVSA-N 0 0 187.239 0.422 10 0 ACAERN COC(=O)[C@@H](C[NH3+])c1ncc(C)o1 238351548 572588765 /nfs/dbraw/zinc/58/87/65/572588765.db2.gz XNIVHAZOKGVKJL-LURJTMIESA-N 0 0 184.195 0.198 10 0 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143.186 0.577 10 0 ACAERN COCC[NH2+][C@H](C(=O)[O-])C1CCC1 87585482 572589816 /nfs/dbraw/zinc/58/98/16/572589816.db2.gz VTADRLLVBDVLRG-QMMMGPOBSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@H]1CN(C2CC2)[C@@H](CC(=O)[O-])C[NH2+]1 251561640 572589896 /nfs/dbraw/zinc/58/98/96/572589896.db2.gz CUKWFRMNEPEPIZ-CBAPKCEASA-N 0 0 198.266 0.286 10 0 ACAERN COC(=O)/C=C/N1CC[C@](C)(O)C1 234498714 572589905 /nfs/dbraw/zinc/58/99/05/572589905.db2.gz HMKWUKZJICOVLR-SGRBOOSSSA-N 0 0 185.223 0.130 10 0 ACAERN CCCNC(=O)NCCC(=O)OC 40415702 572590177 /nfs/dbraw/zinc/59/01/77/572590177.db2.gz RFWRLBLEZMZYSV-UHFFFAOYSA-N 0 0 188.227 0.259 10 0 ACAERN COC(=O)[C@@H](C[NH3+])c1nc(C)c(C)o1 238351501 572590192 /nfs/dbraw/zinc/59/01/92/572590192.db2.gz ZRODOPABZNACBL-ZETCQYMHSA-N 0 0 198.222 0.507 10 0 ACAERN CN[C@@H](COC(C)C)c1cn[nH]n1 87600684 572592297 /nfs/dbraw/zinc/59/22/97/572592297.db2.gz KXYQKCHTMRBEOS-QMMMGPOBSA-N 0 0 184.243 0.490 10 0 ACAERN O[C@@H]1CCO[C@@H](c2ccncn2)C1 69850737 572590342 /nfs/dbraw/zinc/59/03/42/572590342.db2.gz QNXZTYHGJFEIMR-VXNVDRBHSA-N 0 0 180.207 0.689 10 0 ACAERN C[C@@H](/C=C/C(=O)[O-])[NH+](C)C 114881104 572590343 /nfs/dbraw/zinc/59/03/43/572590343.db2.gz MAMSALKYQYJORG-OVCGOVNKSA-N 0 0 143.186 0.577 10 0 ACAERN O=C(CNN1CCCC1)N1CCCC1 114799337 572590373 /nfs/dbraw/zinc/59/03/73/572590373.db2.gz JARCUEFGTPOKDP-UHFFFAOYSA-N 0 0 197.282 0.209 10 0 ACAERN COC[C@@H](O)c1cccnc1N 69844771 572590388 /nfs/dbraw/zinc/59/03/88/572590388.db2.gz RNXIEWJKFPKCPG-SSDOTTSWSA-N 0 0 168.196 0.344 10 0 ACAERN O=C(OCCF)[C@H]1CCC[C@@H]1O 308072697 572590406 /nfs/dbraw/zinc/59/04/06/572590406.db2.gz CMJDSGHBJLVHLA-BQBZGAKWSA-N 0 0 176.187 0.660 10 0 ACAERN C[C@H]1C(=O)NN[C@@H]1c1ccccn1 208846570 572590301 /nfs/dbraw/zinc/59/03/01/572590301.db2.gz RSSJPKAWYRGCOB-SVRRBLITSA-N 0 0 177.207 0.393 10 0 ACAERN COC(=O)CC[C@H](O)C(F)(F)F 238352264 572590305 /nfs/dbraw/zinc/59/03/05/572590305.db2.gz HLOIUULQBXRBPF-BYPYZUCNSA-N 0 0 186.129 0.863 10 0 ACAERN 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572590984 /nfs/dbraw/zinc/59/09/84/572590984.db2.gz QNXZTYHGJFEIMR-APPZFPTMSA-N 0 0 180.207 0.689 10 0 ACAERN Cc1cnc([C@@H]2CC(=O)N2)n1C 713387726 572590997 /nfs/dbraw/zinc/59/09/97/572590997.db2.gz BAJHMETZPGQLAK-LURJTMIESA-N 0 0 165.196 0.290 10 0 ACAERN COC(=O)CC[C@H]1NC(=O)CS1 238353230 572591034 /nfs/dbraw/zinc/59/10/34/572591034.db2.gz FHQKTGGFIBSLTG-LURJTMIESA-N 0 0 189.236 0.129 10 0 ACAERN O[C@H](CC[C@@H]1CCCO1)c1cn[nH]n1 87599204 572591121 /nfs/dbraw/zinc/59/11/21/572591121.db2.gz KVHOXEJGQYHFCZ-IONNQARKSA-N 0 0 197.238 0.797 10 0 ACAERN CN[C@](C)(C(N)=O)c1cncc(F)c1 234493994 572591122 /nfs/dbraw/zinc/59/11/22/572591122.db2.gz WITQVUNGHPHLPC-VIFPVBQESA-N 0 0 197.213 0.141 10 0 ACAERN COCO[C@H](CO)[C@H](O)C(C)(C)C 238352709 572591126 /nfs/dbraw/zinc/59/11/26/572591126.db2.gz ULEBVYCFRLIQJU-SFYZADRCSA-N 0 0 192.255 0.375 10 0 ACAERN COC(=O)CC[C@H]1C[C@@H](C)C(=O)N1 238353073 572591129 /nfs/dbraw/zinc/59/11/29/572591129.db2.gz PCMZFYLXULKNDQ-RQJHMYQMSA-N 0 0 185.223 0.464 10 0 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C[C@H]1C[C@@](O)(c2cncnc2)CCO1 69895662 572599268 /nfs/dbraw/zinc/59/92/68/572599268.db2.gz SGYPOUXFFARAFA-WCBMZHEXSA-N 0 0 194.234 0.863 10 0 ACAERN C[C@H]1C[C@H]1CN(C)C(=O)c1cn[nH]n1 87602202 572597884 /nfs/dbraw/zinc/59/78/84/572597884.db2.gz ONOARRGOWMCMOW-BQBZGAKWSA-N 0 0 194.238 0.533 10 0 ACAERN CCOC(=O)Cn1ccc(COC)n1 85020534 572597893 /nfs/dbraw/zinc/59/78/93/572597893.db2.gz KGCJTCUNQZGPCJ-UHFFFAOYSA-N 0 0 198.222 0.593 10 0 ACAERN CCc1nn(C)c(NCCCO)c1N 85020760 572597950 /nfs/dbraw/zinc/59/79/50/572597950.db2.gz YRVMMCPILDHULJ-UHFFFAOYSA-N 0 0 198.270 0.359 10 0 ACAERN OC[C@@H]1C[C@H]1NCc1csnn1 308070248 572597960 /nfs/dbraw/zinc/59/79/60/572597960.db2.gz BKLLYVKRPIQXDM-CAHLUQPWSA-N 0 0 185.252 0.009 10 0 ACAERN COC(=O)[C@H](C)NC(=O)[C@@H]1CC1(C)C 234559762 572597967 /nfs/dbraw/zinc/59/79/67/572597967.db2.gz FTAVFVDYWXLMER-BQBZGAKWSA-N 0 0 199.250 0.710 10 0 ACAERN Nn1cc(-c2cccs2)[nH]c1=O 74302469 572597979 /nfs/dbraw/zinc/59/79/79/572597979.db2.gz ZBTKIHNEGGKHDL-UHFFFAOYSA-N 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SSMDYEIGBDVGQA-ZCFIWIBFSA-N 0 0 181.191 0.720 10 0 ACAERN C[C@@H]1CN(C)C[C@@H](CCC(=O)[O-])[NH2+]1 251619773 572598288 /nfs/dbraw/zinc/59/82/88/572598288.db2.gz HMVWBMWTZMHLIN-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN Cn1ccnc1C[C@@H](O)[C@H](O)C1CC1 236068638 572599376 /nfs/dbraw/zinc/59/93/76/572599376.db2.gz IGAGKOAHJZGDIG-PSASIEDQSA-N 0 0 196.250 0.094 10 0 ACAERN OC1(c2cn[nH]n2)[C@H]2CCCC[C@H]21 87601994 572598335 /nfs/dbraw/zinc/59/83/35/572598335.db2.gz UYCZOKKOIZCSQF-AVSFMBPQSA-N 0 0 179.223 0.812 10 0 ACAERN COC(=O)[C@@H](CO)[C@@H](O)C(C)(C)C 238354009 572598339 /nfs/dbraw/zinc/59/83/39/572598339.db2.gz YOINZBCSTQEKQB-NKWVEPMBSA-N 0 0 190.239 0.175 10 0 ACAERN C[C@H](N)c1nc(-c2ncco2)no1 74304204 572600907 /nfs/dbraw/zinc/60/09/07/572600907.db2.gz BYDBEHHFBJPRJA-BYPYZUCNSA-N 0 0 180.167 0.744 10 0 ACAERN CC1=C(C(=O)[O-])NC([NH3+])S1 527043724 572598379 /nfs/dbraw/zinc/59/83/79/572598379.db2.gz OWJWRHOQDSRPPV-UHFFFAOYSA-N 0 0 159.190 0.045 10 0 ACAERN O=C(OCC1CC1)[C@@H](O)C1CC1 308070071 572598417 /nfs/dbraw/zinc/59/84/17/572598417.db2.gz BBDVFOHLIAMTQY-QMMMGPOBSA-N 0 0 170.208 0.711 10 0 ACAERN CC[C@@H](C)CNC(=O)c1cn[nH]n1 87602186 572598448 /nfs/dbraw/zinc/59/84/48/572598448.db2.gz HYFNUNMVDYWMJA-ZCFIWIBFSA-N 0 0 182.227 0.581 10 0 ACAERN CCOC(=O)[C@H]1C(=S)NC[C@@H]1C 140742590 572601567 /nfs/dbraw/zinc/60/15/67/572601567.db2.gz IZNVSBHWZFZPIC-NTSWFWBYSA-N 0 0 187.264 0.732 10 0 ACAERN Cc1cc(-c2o[nH]c(=O)c2N)no1 74302860 572598471 /nfs/dbraw/zinc/59/84/71/572598471.db2.gz MDQHPAOUKYGJEQ-UHFFFAOYSA-N 0 0 181.151 0.926 10 0 ACAERN CCOC[C@H]([NH3+])Cc1csnn1 308070637 572598496 /nfs/dbraw/zinc/59/84/96/572598496.db2.gz BEEAWMGCSHBCKD-ZCFIWIBFSA-N 0 0 187.268 0.444 10 0 ACAERN Cc1ncoc1-c1o[nH]c(=O)c1N 74302851 572598591 /nfs/dbraw/zinc/59/85/91/572598591.db2.gz HBJYSEOWAWYIFL-UHFFFAOYSA-N 0 0 181.151 0.926 10 0 ACAERN CC[C@@H](O)[C@@]1(C)CO1 196517658 572598597 /nfs/dbraw/zinc/59/85/97/572598597.db2.gz JOULHMRAPSKNHJ-PHDIDXHHSA-N 0 0 116.160 0.546 10 0 ACAERN CN[C@H]1COc2occ(C)c2C1=O 74302719 572598620 /nfs/dbraw/zinc/59/86/20/572598620.db2.gz WVBVWZSUIVHXNK-LURJTMIESA-N 0 0 181.191 0.751 10 0 ACAERN NC(=O)[C@@H]1CCc2scnc2C1 196519442 572598631 /nfs/dbraw/zinc/59/86/31/572598631.db2.gz YHDZCZHVQCGOGO-RXMQYKEDSA-N 0 0 182.248 0.733 10 0 ACAERN Cc1ncsc1-n1ncc(N)n1 74302393 572598634 /nfs/dbraw/zinc/59/86/34/572598634.db2.gz MREHEZKZADHGHN-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN Cn1cc([C@@H](O)CCCO)cn1 236070550 572598638 /nfs/dbraw/zinc/59/86/38/572598638.db2.gz OLSZCUFQYKDWGQ-QMMMGPOBSA-N 0 0 170.212 0.226 10 0 ACAERN C[C@H]1C[C@H]([NH2+]CC(=O)[O-])CCO1 69860421 572598640 /nfs/dbraw/zinc/59/86/40/572598640.db2.gz NQUUZJSPYIHOGU-NKWVEPMBSA-N 0 0 173.212 0.228 10 0 ACAERN Cn1cc(CC[C@@H](O)C(C)(C)O)cn1 236070314 572598682 /nfs/dbraw/zinc/59/86/82/572598682.db2.gz IYPFCLMNDUSANI-SECBINFHSA-N 0 0 198.266 0.485 10 0 ACAERN COC(=O)[C@@H](CO)Oc1ccccc1 238353968 572598683 /nfs/dbraw/zinc/59/86/83/572598683.db2.gz SIRVKNHCAAMERW-SECBINFHSA-N 0 0 196.202 0.599 10 0 ACAERN CC1(C)C[C@H]([NH2+]CC(=O)[O-])CCO1 69860405 572598711 /nfs/dbraw/zinc/59/87/11/572598711.db2.gz GUZNOOGKFUDZGY-SSDOTTSWSA-N 0 0 187.239 0.618 10 0 ACAERN NC(=O)[C@@H](CO)Cc1ccccc1 115138901 572601187 /nfs/dbraw/zinc/60/11/87/572601187.db2.gz MMWOXTZJQGPHFK-SECBINFHSA-N 0 0 179.219 0.323 10 0 ACAERN C[C@@H]1CC[N@H+](C)[C@@H](CC(=O)[O-])C[NH2+]1 251627971 572602587 /nfs/dbraw/zinc/60/25/87/572602587.db2.gz ICUYOICCSJQQLG-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN CC[C@H](C)CNC(=O)c1cn[nH]n1 87602187 572598768 /nfs/dbraw/zinc/59/87/68/572598768.db2.gz HYFNUNMVDYWMJA-LURJTMIESA-N 0 0 182.227 0.581 10 0 ACAERN Cn1cc(C[NH2+]C/C=C/C(=O)[O-])cn1 236071658 572598853 /nfs/dbraw/zinc/59/88/53/572598853.db2.gz RIAZXRZTYSYRPJ-NSCUHMNNSA-N 0 0 195.222 0.151 10 0 ACAERN Cn1cc(CC[C@H](O)C(C)(C)O)cn1 236070601 572598970 /nfs/dbraw/zinc/59/89/70/572598970.db2.gz IYPFCLMNDUSANI-VIFPVBQESA-N 0 0 198.266 0.485 10 0 ACAERN C=COCCCNC(=O)c1cn[nH]n1 87602168 572599015 /nfs/dbraw/zinc/59/90/15/572599015.db2.gz WYDFQSRYTHEBFC-UHFFFAOYSA-N 0 0 196.210 0.085 10 0 ACAERN Cn1ccnc1CCC(=O)C(C)(C)O 236070195 572599030 /nfs/dbraw/zinc/59/90/30/572599030.db2.gz NNMYBXBWZSFOIB-UHFFFAOYSA-N 0 0 196.250 0.693 10 0 ACAERN O=Cc1cocc1CN1CC(O)C1 74302769 572599061 /nfs/dbraw/zinc/59/90/61/572599061.db2.gz NJOSDGRKKVNBLM-UHFFFAOYSA-N 0 0 181.191 0.269 10 0 ACAERN Cn1ccnc1CC(=O)[C@@H](O)C1CC1 236068780 572599093 /nfs/dbraw/zinc/59/90/93/572599093.db2.gz JNXUCFWSFYBKBN-JTQLQIEISA-N 0 0 194.234 0.303 10 0 ACAERN CC(=O)[C@@H](C)c1cc(=O)[nH]c(N)n1 74302586 572599117 /nfs/dbraw/zinc/59/91/17/572599117.db2.gz FCDVEMJEFYMDDL-SCSAIBSYSA-N 0 0 181.195 0.045 10 0 ACAERN C[C@@H](c1ccccn1)N(O)C(N)=O 74302629 572599163 /nfs/dbraw/zinc/59/91/63/572599163.db2.gz JNXIGLMFEQCMDP-LURJTMIESA-N 0 0 181.195 0.913 10 0 ACAERN CCn1nc(C)c(N)c1OCCOC 85022919 572599195 /nfs/dbraw/zinc/59/91/95/572599195.db2.gz PFFPTKFPIVHMSR-UHFFFAOYSA-N 0 0 199.254 0.819 10 0 ACAERN Cn1ccnc1C[C@H](O)CCCO 236072789 572599203 /nfs/dbraw/zinc/59/92/03/572599203.db2.gz OUYABBCSQPXGGH-MRVPVSSYSA-N 0 0 184.239 0.096 10 0 ACAERN C[C@@H]1CO[C@H](CCO)O1 196502038 572599213 /nfs/dbraw/zinc/59/92/13/572599213.db2.gz SRVUUVJZZIWVOE-RITPCOANSA-N 0 0 132.159 0.130 10 0 ACAERN Cn1ccnc1C[C@@H](O)[C@@H](O)C1CC1 236068415 572599299 /nfs/dbraw/zinc/59/92/99/572599299.db2.gz IGAGKOAHJZGDIG-SCZZXKLOSA-N 0 0 196.250 0.094 10 0 ACAERN COC(=O)C[C@H](C)[C@@H](O)C(C)=O 238354973 572599315 /nfs/dbraw/zinc/59/93/15/572599315.db2.gz KCFOZLOPRSVPLF-YLWLKBPMSA-N 0 0 174.196 0.136 10 0 ACAERN Cc1conc1-c1o[nH]c(=O)c1N 74302857 572599354 /nfs/dbraw/zinc/59/93/54/572599354.db2.gz VFUCYOWNVUNIMT-UHFFFAOYSA-N 0 0 181.151 0.926 10 0 ACAERN Cn1ccnc1CC[C@@H](O)CCCO 236067088 572599363 /nfs/dbraw/zinc/59/93/63/572599363.db2.gz VDOUBOSGFZAZTH-VIFPVBQESA-N 0 0 198.266 0.486 10 0 ACAERN Cn1ccnc1C[C@@H]1COCC[C@@H]1O 689682222 572599391 /nfs/dbraw/zinc/59/93/91/572599391.db2.gz OKRZHNGIKGFWEF-BDAKNGLRSA-N 0 0 196.250 0.360 10 0 ACAERN O=C(OCCCF)[C@H](O)C1CC1 308071233 572599446 /nfs/dbraw/zinc/59/94/46/572599446.db2.gz BSKNIGLUYDTYSK-SSDOTTSWSA-N 0 0 176.187 0.660 10 0 ACAERN Cc1csc(-n2ncc(N)n2)n1 74302399 572599453 /nfs/dbraw/zinc/59/94/53/572599453.db2.gz LZOBDVVDIASEKZ-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN C[C@@H](O)[C@@]1(C)OC1(C)C 196517691 572599464 /nfs/dbraw/zinc/59/94/64/572599464.db2.gz GWQYGFRJHHGOMU-IYSWYEEDSA-N 0 0 130.187 0.935 10 0 ACAERN Cn1cnnc1C[C@@H]1CCCC[C@@H]1O 689681589 572601841 /nfs/dbraw/zinc/60/18/41/572601841.db2.gz LTMVUHAKFOONSC-IUCAKERBSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1cc(CCC(=O)C(C)(C)O)cn1 236068455 572599598 /nfs/dbraw/zinc/59/95/98/572599598.db2.gz OHCSUOOHZZUHPO-UHFFFAOYSA-N 0 0 196.250 0.693 10 0 ACAERN OCN1CCc2ccccc21 115062680 572599645 /nfs/dbraw/zinc/59/96/45/572599645.db2.gz WQSMKAAZAPKXKW-UHFFFAOYSA-N 0 0 149.193 0.999 10 0 ACAERN Cn1cnnc1C[C@H]1CCCC[C@@H]1O 689681587 572599661 /nfs/dbraw/zinc/59/96/61/572599661.db2.gz LTMVUHAKFOONSC-BDAKNGLRSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@H](c1cccnc1)N(O)C(N)=O 74302627 572599684 /nfs/dbraw/zinc/59/96/84/572599684.db2.gz JZGMLHMIINCMSD-ZCFIWIBFSA-N 0 0 181.195 0.913 10 0 ACAERN C[C@H](O)[C@@]1(C)OC1(C)C 196517681 572599723 /nfs/dbraw/zinc/59/97/23/572599723.db2.gz GWQYGFRJHHGOMU-CAHLUQPWSA-N 0 0 130.187 0.935 10 0 ACAERN C[C@H]1C[C@@](O)(c2cnccn2)CCO1 69895493 572599724 /nfs/dbraw/zinc/59/97/24/572599724.db2.gz CNYLSGGMPMREFC-WCBMZHEXSA-N 0 0 194.234 0.863 10 0 ACAERN O=Cc1[nH]c(=S)nc2c1NCC2 74302401 572599751 /nfs/dbraw/zinc/59/97/51/572599751.db2.gz NDLKXBYDFBTCQC-UHFFFAOYSA-N 0 0 181.220 0.920 10 0 ACAERN CN[C@@H]1COc2occ(C)c2C1=O 74302717 572599762 /nfs/dbraw/zinc/59/97/62/572599762.db2.gz WVBVWZSUIVHXNK-ZCFIWIBFSA-N 0 0 181.191 0.751 10 0 ACAERN CC(=O)[C@H](C)c1cc(=O)[nH]c(N)n1 74302588 572599779 /nfs/dbraw/zinc/59/97/79/572599779.db2.gz FCDVEMJEFYMDDL-BYPYZUCNSA-N 0 0 181.195 0.045 10 0 ACAERN OCc1c(CO)c2c(c3c1CC3)CC2 196501360 572599804 /nfs/dbraw/zinc/59/98/04/572599804.db2.gz FRMDPHIFNKOZIX-UHFFFAOYSA-N 0 0 190.242 0.868 10 0 ACAERN Cn1cc([C@H](O)CCCO)cn1 236072131 572600248 /nfs/dbraw/zinc/60/02/48/572600248.db2.gz OLSZCUFQYKDWGQ-MRVPVSSYSA-N 0 0 170.212 0.226 10 0 ACAERN Cn1ccnc1CC(=O)[C@H](O)C1CC1 236069094 572599873 /nfs/dbraw/zinc/59/98/73/572599873.db2.gz JNXUCFWSFYBKBN-SNVBAGLBSA-N 0 0 194.234 0.303 10 0 ACAERN C[C@@H](O)C1(Cc2nncn2C)CC1 689681592 572602337 /nfs/dbraw/zinc/60/23/37/572602337.db2.gz LTVAOPYZEIBGKA-SSDOTTSWSA-N 0 0 181.239 0.519 10 0 ACAERN CCN(CC)C(=[NH2+])c1cnn[n-]1 87601496 572600002 /nfs/dbraw/zinc/60/00/02/572600002.db2.gz AXQBPXAJXGHNRK-UHFFFAOYSA-N 0 0 167.216 0.472 10 0 ACAERN O=c1c2nc[nH]c2nc2n1CCS2 196517440 572600058 /nfs/dbraw/zinc/60/00/58/572600058.db2.gz LBXGLUYIOAXKBU-UHFFFAOYSA-N 0 0 194.219 0.225 10 0 ACAERN Cn1ccnc1CCC(=O)CCCO 236070536 572600095 /nfs/dbraw/zinc/60/00/95/572600095.db2.gz YYEIGHQUSOOTBQ-UHFFFAOYSA-N 0 0 196.250 0.694 10 0 ACAERN NC(=O)[C@H]1CCc2scnc2C1 196519435 572600105 /nfs/dbraw/zinc/60/01/05/572600105.db2.gz YHDZCZHVQCGOGO-YFKPBYRVSA-N 0 0 182.248 0.733 10 0 ACAERN Cn1ccnc1CC[C@@H](O)C(C)(C)O 236066863 572600125 /nfs/dbraw/zinc/60/01/25/572600125.db2.gz YKCJUWKKBYCGNV-MRVPVSSYSA-N 0 0 198.266 0.485 10 0 ACAERN C[C@H]1C[C@](O)(c2cncnc2)CCO1 69895658 572600134 /nfs/dbraw/zinc/60/01/34/572600134.db2.gz SGYPOUXFFARAFA-WPRPVWTQSA-N 0 0 194.234 0.863 10 0 ACAERN CCc1nnc(CC[S@](C)=O)o1 308071218 572600174 /nfs/dbraw/zinc/60/01/74/572600174.db2.gz AXURDWGRFUAGRZ-LBPRGKRZSA-N 0 0 188.252 0.553 10 0 ACAERN CCC1(C(=O)NCC(C)=O)CC1 308071474 572600179 /nfs/dbraw/zinc/60/01/79/572600179.db2.gz BRLMQAFJHXQAGT-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN Cn1ccnc1C[C@@H](O)CCCO 236068192 572600185 /nfs/dbraw/zinc/60/01/85/572600185.db2.gz OUYABBCSQPXGGH-QMMMGPOBSA-N 0 0 184.239 0.096 10 0 ACAERN CNC(=O)[C@H]1CCc2scnc2C1 196519496 572600220 /nfs/dbraw/zinc/60/02/20/572600220.db2.gz RUJHURSOMUFMRT-LURJTMIESA-N 0 0 196.275 0.994 10 0 ACAERN Cn1cc(CC[C@@H](O)CCCO)cn1 236070340 572600244 /nfs/dbraw/zinc/60/02/44/572600244.db2.gz LERMXNNTFAJARQ-JTQLQIEISA-N 0 0 198.266 0.486 10 0 ACAERN Cn1ccnc1[C@@H](O)CCCO 236067118 572600292 /nfs/dbraw/zinc/60/02/92/572600292.db2.gz VRWMIQJVRZSMPP-ZETCQYMHSA-N 0 0 170.212 0.226 10 0 ACAERN C[N@@H+]1CCc2nc[nH]c2[C@@H]1C(=O)[O-] 74302613 572600328 /nfs/dbraw/zinc/60/03/28/572600328.db2.gz PYAOQKKJSYVQGS-SSDOTTSWSA-N 0 0 181.195 0.023 10 0 ACAERN Cn1cc(CCC(=O)CCCO)cn1 236068550 572600367 /nfs/dbraw/zinc/60/03/67/572600367.db2.gz FATOVEQCDWKVOR-UHFFFAOYSA-N 0 0 196.250 0.694 10 0 ACAERN CSCCOc1cnc(N)cn1 115059216 572600404 /nfs/dbraw/zinc/60/04/04/572600404.db2.gz RYEKWONLMVDRQT-UHFFFAOYSA-N 0 0 185.252 0.801 10 0 ACAERN Cn1cnnc1C[C@@H]1CCCC[C@H]1O 689681588 572600496 /nfs/dbraw/zinc/60/04/96/572600496.db2.gz LTMVUHAKFOONSC-DTWKUNHWSA-N 0 0 195.266 0.909 10 0 ACAERN CC(C)c1nn(C)c(OCCO)c1N 85022108 572600522 /nfs/dbraw/zinc/60/05/22/572600522.db2.gz KHTAYESVTIYRDB-UHFFFAOYSA-N 0 0 199.254 0.497 10 0 ACAERN C[C@H]1CC[N@H+](C)[C@@H](CC(=O)[O-])C[NH2+]1 251627976 572600685 /nfs/dbraw/zinc/60/06/85/572600685.db2.gz ICUYOICCSJQQLG-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN CCn1nc(C)c(N)c1OCCCO 85022954 572600689 /nfs/dbraw/zinc/60/06/89/572600689.db2.gz MPOZLDZCQSYCEK-UHFFFAOYSA-N 0 0 199.254 0.555 10 0 ACAERN CNC(=O)[C@@H]1CCc2scnc2C1 196519485 572600704 /nfs/dbraw/zinc/60/07/04/572600704.db2.gz RUJHURSOMUFMRT-ZCFIWIBFSA-N 0 0 196.275 0.994 10 0 ACAERN CCC(=S)NC(C)=O 196501763 572600776 /nfs/dbraw/zinc/60/07/76/572600776.db2.gz HELVBFINDDOWJR-UHFFFAOYSA-N 0 0 131.200 0.860 10 0 ACAERN CC[C@H](O)[C@]1(C)CO1 196517645 572600783 /nfs/dbraw/zinc/60/07/83/572600783.db2.gz JOULHMRAPSKNHJ-WDSKDSINSA-N 0 0 116.160 0.546 10 0 ACAERN OCCCCN1CCO[C@@H]2C[C@@H]21 308071976 572600786 /nfs/dbraw/zinc/60/07/86/572600786.db2.gz CAGXZNSGFVEZEY-DTWKUNHWSA-N 0 0 171.240 0.232 10 0 ACAERN C[C@@H](/C=C\CCO)CCO 307843165 572600814 /nfs/dbraw/zinc/60/08/14/572600814.db2.gz YWRWTUCXMXKIEN-LTMVXPGCSA-N 0 0 144.214 0.944 10 0 ACAERN OC/C=C\CC1OCCO1 307842524 572600828 /nfs/dbraw/zinc/60/08/28/572600828.db2.gz YGPFNFUWRCIVLP-UPHRSURJSA-N 0 0 144.170 0.298 10 0 ACAERN Cn1cc(CC(=O)CCCO)cn1 236067569 572600851 /nfs/dbraw/zinc/60/08/51/572600851.db2.gz NRUBJPIFMOPYDS-UHFFFAOYSA-N 0 0 182.223 0.304 10 0 ACAERN CCCCSC(CO)CO 196519296 572600855 /nfs/dbraw/zinc/60/08/55/572600855.db2.gz ZVCJOYKHUMCZNG-UHFFFAOYSA-N 0 0 164.270 0.873 10 0 ACAERN CCn1nc(C)c(N)c1OCCO 85022941 572600866 /nfs/dbraw/zinc/60/08/66/572600866.db2.gz HVNUYNGGHPVONS-UHFFFAOYSA-N 0 0 185.227 0.165 10 0 ACAERN Cc1cnoc1-c1nc(CN)no1 74304218 572600869 /nfs/dbraw/zinc/60/08/69/572600869.db2.gz UQYPPQFNMJSOIX-UHFFFAOYSA-N 0 0 180.167 0.492 10 0 ACAERN COC(=O)C(=CCC=O)C(=O)OC 238355358 572600872 /nfs/dbraw/zinc/60/08/72/572600872.db2.gz FIUDNAVXDXVONT-HWKANZROSA-N 0 0 186.163 0.331 10 0 ACAERN Cn1cnnc1C[C@H]1CCCC[C@H]1O 689681591 572600893 /nfs/dbraw/zinc/60/08/93/572600893.db2.gz LTMVUHAKFOONSC-RKDXNWHRSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H]1C[C@](O)(c2cncnc2)CCO1 69895655 572600904 /nfs/dbraw/zinc/60/09/04/572600904.db2.gz SGYPOUXFFARAFA-SCZZXKLOSA-N 0 0 194.234 0.863 10 0 ACAERN OC[C@H]1C[C@@H]1NCc1csnn1 308070973 572600914 /nfs/dbraw/zinc/60/09/14/572600914.db2.gz BKLLYVKRPIQXDM-VDTYLAMSSA-N 0 0 185.252 0.009 10 0 ACAERN COC(=O)C[C@H](C)[C@H](O)C(C)=O 238355207 572600933 /nfs/dbraw/zinc/60/09/33/572600933.db2.gz KCFOZLOPRSVPLF-XNCJUZBTSA-N 0 0 174.196 0.136 10 0 ACAERN O=C([O-])Cc1c[nH]c(CC2CC2)n1 74303823 572600948 /nfs/dbraw/zinc/60/09/48/572600948.db2.gz XVOYLDQCQMGKQX-UHFFFAOYSA-N 0 0 180.207 0.989 10 0 ACAERN C[C@H](/C=C\CCO)CCO 307843164 572600976 /nfs/dbraw/zinc/60/09/76/572600976.db2.gz YWRWTUCXMXKIEN-DLRBJTRDSA-N 0 0 144.214 0.944 10 0 ACAERN Nc1nccc([C@H]2CCCN2O)n1 74303767 572601019 /nfs/dbraw/zinc/60/10/19/572601019.db2.gz PHKCUEPEMGEYSU-SSDOTTSWSA-N 0 0 180.211 0.585 10 0 ACAERN C[C@H]1C[C@](O)(c2cnccn2)CCO1 69895490 572601054 /nfs/dbraw/zinc/60/10/54/572601054.db2.gz CNYLSGGMPMREFC-WPRPVWTQSA-N 0 0 194.234 0.863 10 0 ACAERN CCOCC(=O)N(C)CC(C)=O 308071793 572601082 /nfs/dbraw/zinc/60/10/82/572601082.db2.gz AZKHHWQRFMLWFQ-UHFFFAOYSA-N 0 0 173.212 0.070 10 0 ACAERN Cn1cnc2c1C(=O)C[C@@H](CO)C2 74303899 572601097 /nfs/dbraw/zinc/60/10/97/572601097.db2.gz WIDZEXFLRVCYDG-LURJTMIESA-N 0 0 180.207 0.158 10 0 ACAERN Nc1ccc(O)c2c1OCC2=O 714105000 572605165 /nfs/dbraw/zinc/60/51/65/572605165.db2.gz DQYMCTZNFINKHZ-UHFFFAOYSA-N 0 0 165.148 0.550 10 0 ACAERN CN[C@H]1COc2[nH]cc(C)c2C1=O 74303814 572601116 /nfs/dbraw/zinc/60/11/16/572601116.db2.gz SUYZBDUTFOOTPA-LURJTMIESA-N 0 0 180.207 0.486 10 0 ACAERN Cn1ccnc1C[C@H]1COCC[C@@H]1O 689682226 572601165 /nfs/dbraw/zinc/60/11/65/572601165.db2.gz OKRZHNGIKGFWEF-IUCAKERBSA-N 0 0 196.250 0.360 10 0 ACAERN CO[C@@H]1Cc2c(N)cccc2C[C@@H]1O 140735962 572601240 /nfs/dbraw/zinc/60/12/40/572601240.db2.gz BCFDLOLFWHEEFX-WDEREUQCSA-N 0 0 193.246 0.743 10 0 ACAERN CCc1nc2c([nH]1)C[C@@H](O)CC2=O 74303893 572601255 /nfs/dbraw/zinc/60/12/55/572601255.db2.gz BQLKLIKNTPDSPD-RXMQYKEDSA-N 0 0 180.207 0.462 10 0 ACAERN Cn1c(C=O)c(C2CCC2)[nH]c1=O 74303855 572601265 /nfs/dbraw/zinc/60/12/65/572601265.db2.gz HGPIMKTXAQSPLB-UHFFFAOYSA-N 0 0 180.207 0.793 10 0 ACAERN CCOCCN(C)C(=O)NOC 308071162 572601346 /nfs/dbraw/zinc/60/13/46/572601346.db2.gz AXSAKMLKPZLKPY-UHFFFAOYSA-N 0 0 176.216 0.226 10 0 ACAERN N[C@@H]1C(=O)N[C@@H]1c1cccc(F)c1 74304137 572601370 /nfs/dbraw/zinc/60/13/70/572601370.db2.gz WTDXLEFYSMJBOK-JGVFFNPUSA-N 0 0 180.182 0.324 10 0 ACAERN COc1nc(OC)c(CNO)s1 308071347 572601394 /nfs/dbraw/zinc/60/13/94/572601394.db2.gz BMCDOLQGJBXRKS-UHFFFAOYSA-N 0 0 190.224 0.639 10 0 ACAERN Cn1ccnc1CC[C@H](O)CCCO 236072928 572601435 /nfs/dbraw/zinc/60/14/35/572601435.db2.gz VDOUBOSGFZAZTH-SECBINFHSA-N 0 0 198.266 0.486 10 0 ACAERN CNCC(=O)c1cc(C2CC2)no1 74303812 572601447 /nfs/dbraw/zinc/60/14/47/572601447.db2.gz ZQCAVASZKPFIJB-UHFFFAOYSA-N 0 0 180.207 0.954 10 0 ACAERN Cn1cc(-c2o[nH]c(=O)c2N)cn1 74304181 572601615 /nfs/dbraw/zinc/60/16/15/572601615.db2.gz DPCNDARTNBWZDP-UHFFFAOYSA-N 0 0 180.167 0.363 10 0 ACAERN Cc1nc(-c2nc(N)no2)oc1C 74304173 572601644 /nfs/dbraw/zinc/60/16/44/572601644.db2.gz AGYGHWCWNSEEKT-UHFFFAOYSA-N 0 0 180.167 0.924 10 0 ACAERN COC(=O)C=CNCC[C@@H]1CCCO1 234567773 572601648 /nfs/dbraw/zinc/60/16/48/572601648.db2.gz NEZBOSODSRRVIB-IWGCBNPKSA-N 0 0 199.250 0.832 10 0 ACAERN N[C@H]1C(=O)N[C@@H]1c1ccccc1F 74304145 572601664 /nfs/dbraw/zinc/60/16/64/572601664.db2.gz PNEGPBXVRULNMQ-HTQZYQBOSA-N 0 0 180.182 0.324 10 0 ACAERN NC(=O)c1cc2ccccc2n1N 140734019 572601759 /nfs/dbraw/zinc/60/17/59/572601759.db2.gz TXFBZWCOYDLSGX-UHFFFAOYSA-N 0 0 175.191 0.454 10 0 ACAERN C/C=C\CS(=O)(=O)NCC 307843243 572601762 /nfs/dbraw/zinc/60/17/62/572601762.db2.gz ZGJXYJIJNQDPOS-HYXAFXHYSA-N 0 0 163.242 0.502 10 0 ACAERN CCOC(=O)[C@@H]1NC(=S)O[C@H]1C 196512806 572601782 /nfs/dbraw/zinc/60/17/82/572601782.db2.gz HLWALZDGKRHSJB-CRCLSJGQSA-N 0 0 189.236 0.211 10 0 ACAERN C[C@@H]1C[C@@](O)(c2cnccn2)CCO1 69895491 572601855 /nfs/dbraw/zinc/60/18/55/572601855.db2.gz CNYLSGGMPMREFC-PSASIEDQSA-N 0 0 194.234 0.863 10 0 ACAERN Cn1cnc2c1C(=O)C[C@H](CO)C2 74303897 572601857 /nfs/dbraw/zinc/60/18/57/572601857.db2.gz WIDZEXFLRVCYDG-ZCFIWIBFSA-N 0 0 180.207 0.158 10 0 ACAERN CCc1nnc(CC[S@@](C)=O)o1 308071214 572601878 /nfs/dbraw/zinc/60/18/78/572601878.db2.gz AXURDWGRFUAGRZ-GFCCVEGCSA-N 0 0 188.252 0.553 10 0 ACAERN Cn1ccnc1C[C@@H]1COCC[C@H]1O 689682228 572601904 /nfs/dbraw/zinc/60/19/04/572601904.db2.gz OKRZHNGIKGFWEF-RKDXNWHRSA-N 0 0 196.250 0.360 10 0 ACAERN COC(C)(C)CC[C@H](O)[C@@H](C)O 234568497 572601915 /nfs/dbraw/zinc/60/19/15/572601915.db2.gz VQMXAGYVBQNCRZ-SFYZADRCSA-N 0 0 176.256 0.933 10 0 ACAERN CCc1nc2c(n1C)C[C@@H](O)CC2 74303330 572601921 /nfs/dbraw/zinc/60/19/21/572601921.db2.gz UMHAWXZUSLNFTG-ZETCQYMHSA-N 0 0 180.251 0.832 10 0 ACAERN CCONCc1cnc(C)nc1 308071953 572601922 /nfs/dbraw/zinc/60/19/22/572601922.db2.gz BBOJRWZKSPQZSF-UHFFFAOYSA-N 0 0 167.212 0.826 10 0 ACAERN Cn1ccnc1C[C@H](O)[C@@H](O)C1CC1 236073007 572601923 /nfs/dbraw/zinc/60/19/23/572601923.db2.gz IGAGKOAHJZGDIG-WPRPVWTQSA-N 0 0 196.250 0.094 10 0 ACAERN Cc1occ2c1CN(C)[C@H](N)C2=O 74303817 572601952 /nfs/dbraw/zinc/60/19/52/572601952.db2.gz UQNKYRKCEHGQLO-VIFPVBQESA-N 0 0 180.207 0.501 10 0 ACAERN C[C@@H]1C[C@](O)(c2cnccn2)CCO1 69895488 572601972 /nfs/dbraw/zinc/60/19/72/572601972.db2.gz CNYLSGGMPMREFC-SCZZXKLOSA-N 0 0 194.234 0.863 10 0 ACAERN COC(=O)C=CNC[C@@H](C)CCO 234569588 572602051 /nfs/dbraw/zinc/60/20/51/572602051.db2.gz XQAKJWZWLHTQNV-WGAJWPLOSA-N 0 0 187.239 0.281 10 0 ACAERN CC(=O)CCC(=O)N1CC=CC1 308071984 572602104 /nfs/dbraw/zinc/60/21/04/572602104.db2.gz CAQJBSBRNYSIFW-UHFFFAOYSA-N 0 0 167.208 0.754 10 0 ACAERN O=C1CCN(Cc2cnco2)CC1 74303806 572602114 /nfs/dbraw/zinc/60/21/14/572602114.db2.gz IVLBWGAYUUUKPW-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN C[C@H](O)C1(Cc2nncn2C)CC1 689681595 572602143 /nfs/dbraw/zinc/60/21/43/572602143.db2.gz LTVAOPYZEIBGKA-ZETCQYMHSA-N 0 0 181.239 0.519 10 0 ACAERN COC(OC)c1nc(CO)c[nH]1 238355328 572602174 /nfs/dbraw/zinc/60/21/74/572602174.db2.gz FPSBMTHRCNLMIX-UHFFFAOYSA-N 0 0 172.184 0.193 10 0 ACAERN OCCCCN1CCO[C@H]2C[C@H]21 308071975 572602180 /nfs/dbraw/zinc/60/21/80/572602180.db2.gz CAGXZNSGFVEZEY-BDAKNGLRSA-N 0 0 171.240 0.232 10 0 ACAERN COC(=O)C=CNCCn1cccn1 234569277 572602256 /nfs/dbraw/zinc/60/22/56/572602256.db2.gz PDRCLFNKTVLTJZ-HWKANZROSA-N 0 0 195.222 0.159 10 0 ACAERN COC(=O)[C@@H](CNO)c1ccccc1 234574402 572602289 /nfs/dbraw/zinc/60/22/89/572602289.db2.gz PPRINSLIUJFOIB-VIFPVBQESA-N 0 0 195.218 0.922 10 0 ACAERN C[C@@H]1C[C@@](O)([C@@H]2CCOC2)CCO1 69895215 572602290 /nfs/dbraw/zinc/60/22/90/572602290.db2.gz MAERNWXSJSFQQK-OPRDCNLKSA-N 0 0 186.251 0.953 10 0 ACAERN Cc1cnc(-c2noc(CN)n2)o1 74304227 572602320 /nfs/dbraw/zinc/60/23/20/572602320.db2.gz WYOJIWDQHOBXOZ-UHFFFAOYSA-N 0 0 180.167 0.492 10 0 ACAERN CO[C@H]1Cc2cccc(N)c2C[C@@H]1O 140742113 572602321 /nfs/dbraw/zinc/60/23/21/572602321.db2.gz NNFKVXKQVFBCIM-QWRGUYRKSA-N 0 0 193.246 0.743 10 0 ACAERN Cc1ncc(-c2noc(CN)n2)o1 74304200 572602348 /nfs/dbraw/zinc/60/23/48/572602348.db2.gz MEVBLLZIFSOXIA-UHFFFAOYSA-N 0 0 180.167 0.492 10 0 ACAERN CCOC(=O)[C@H]1C(=S)NC[C@H]1C 140742209 572602374 /nfs/dbraw/zinc/60/23/74/572602374.db2.gz IZNVSBHWZFZPIC-PHDIDXHHSA-N 0 0 187.264 0.732 10 0 ACAERN NC(=O)C[C@@H](CO)c1ccccc1 115138911 572602402 /nfs/dbraw/zinc/60/24/02/572602402.db2.gz ALTBLMOMOTWIDN-VIFPVBQESA-N 0 0 179.219 0.638 10 0 ACAERN COC(=O)[C@@]1(O)CCOC(C)(C)C1 69898258 572606785 /nfs/dbraw/zinc/60/67/85/572606785.db2.gz JAAOKPQWRIUYTH-SECBINFHSA-N 0 0 188.223 0.480 10 0 ACAERN C[C@@H]1C[C@@](O)(c2cncnc2)CCO1 69895660 572602459 /nfs/dbraw/zinc/60/24/59/572602459.db2.gz SGYPOUXFFARAFA-PSASIEDQSA-N 0 0 194.234 0.863 10 0 ACAERN Cn1ccnc1C[C@H]1COCC[C@H]1O 689682225 572602482 /nfs/dbraw/zinc/60/24/82/572602482.db2.gz OKRZHNGIKGFWEF-DTWKUNHWSA-N 0 0 196.250 0.360 10 0 ACAERN CC[C@H]1COC(=O)N1C 140745426 572602536 /nfs/dbraw/zinc/60/25/36/572602536.db2.gz JOGWAIMOTCOFEW-YFKPBYRVSA-N 0 0 129.159 0.847 10 0 ACAERN O=c1ccon1CCCCCO 308071287 572602621 /nfs/dbraw/zinc/60/26/21/572602621.db2.gz BYMZUBFKVAQTDW-UHFFFAOYSA-N 0 0 171.196 0.604 10 0 ACAERN CC(=O)NCC(=O)OC1CCC1 308071430 572602664 /nfs/dbraw/zinc/60/26/64/572602664.db2.gz BPLSXMGZEATFSQ-UHFFFAOYSA-N 0 0 171.196 0.218 10 0 ACAERN COC(=O)C=CNCCn1ccnc1 234569331 572602682 /nfs/dbraw/zinc/60/26/82/572602682.db2.gz DRWBAPHUXIUFKK-NSCUHMNNSA-N 0 0 195.222 0.159 10 0 ACAERN COCc1cc2nc(C[NH3+])cn2[nH]1 74303771 572602694 /nfs/dbraw/zinc/60/26/94/572602694.db2.gz BWKHTSSGWLTTPR-UHFFFAOYSA-N 0 0 180.211 0.268 10 0 ACAERN NC(=O)O[C@H](CO)c1ccccc1 115103515 572602704 /nfs/dbraw/zinc/60/27/04/572602704.db2.gz WHSPIOSQMRLYAZ-MRVPVSSYSA-N 0 0 181.191 0.815 10 0 ACAERN CCc1nc2c([nH]1)C[C@H](O)CC2=O 74303895 572602745 /nfs/dbraw/zinc/60/27/45/572602745.db2.gz BQLKLIKNTPDSPD-YFKPBYRVSA-N 0 0 180.207 0.462 10 0 ACAERN COC(=O)C=CNCC[C@@H]1CCOC1 234567889 572602763 /nfs/dbraw/zinc/60/27/63/572602763.db2.gz BTHKGJUCVDRRHJ-BSPAPZMXSA-N 0 0 199.250 0.689 10 0 ACAERN NC(=O)[C@H](CO)Cc1ccccc1 115138904 572602789 /nfs/dbraw/zinc/60/27/89/572602789.db2.gz MMWOXTZJQGPHFK-VIFPVBQESA-N 0 0 179.219 0.323 10 0 ACAERN C[C@@H]1C[C@](O)([C@@H]2CCOC2)CCO1 69895210 572602810 /nfs/dbraw/zinc/60/28/10/572602810.db2.gz MAERNWXSJSFQQK-BBBLOLIVSA-N 0 0 186.251 0.953 10 0 ACAERN N[C@@H]1C(=O)N[C@H]1c1ccccc1F 74304142 572602859 /nfs/dbraw/zinc/60/28/59/572602859.db2.gz PNEGPBXVRULNMQ-YUMQZZPRSA-N 0 0 180.182 0.324 10 0 ACAERN CN1CCc2cocc2C(=O)[C@@H]1N 74303808 572602865 /nfs/dbraw/zinc/60/28/65/572602865.db2.gz RKHXOMKRGKMPLZ-SECBINFHSA-N 0 0 180.207 0.235 10 0 ACAERN Cc1nc2c([nH]1)C[C@@H](CO)CC2=O 74303887 572602927 /nfs/dbraw/zinc/60/29/27/572602927.db2.gz RUGWLQDFYNTVNT-ZCFIWIBFSA-N 0 0 180.207 0.456 10 0 ACAERN CCOC(=O)[C@H]1NC(=S)O[C@@H]1C 196512819 572602931 /nfs/dbraw/zinc/60/29/31/572602931.db2.gz HLWALZDGKRHSJB-UHNVWZDZSA-N 0 0 189.236 0.211 10 0 ACAERN COC(=O)C=CNCCSC 234567481 572602970 /nfs/dbraw/zinc/60/29/70/572602970.db2.gz BPDPUEIADRDKDW-ONEGZZNKSA-N 0 0 175.253 0.626 10 0 ACAERN COC(=O)/C=C(/C)[C@@H](C)O 140727829 572602999 /nfs/dbraw/zinc/60/29/99/572602999.db2.gz HIPRDLZWAASLOU-WWVFMHICSA-N 0 0 144.170 0.487 10 0 ACAERN CO[C@H]1Cc2c(N)cccc2C[C@H]1O 140736474 572603058 /nfs/dbraw/zinc/60/30/58/572603058.db2.gz BCFDLOLFWHEEFX-MNOVXSKESA-N 0 0 193.246 0.743 10 0 ACAERN CN[C@@H]1COc2[nH]cc(C)c2C1=O 74303813 572603062 /nfs/dbraw/zinc/60/30/62/572603062.db2.gz SUYZBDUTFOOTPA-ZCFIWIBFSA-N 0 0 180.207 0.486 10 0 ACAERN N[C@@H]1C(=O)N[C@H]1c1cccc(F)c1 74304138 572603048 /nfs/dbraw/zinc/60/30/48/572603048.db2.gz WTDXLEFYSMJBOK-YUMQZZPRSA-N 0 0 180.182 0.324 10 0 ACAERN Cn1cnnc1CCC[C@H](O)C1CC1 689744727 572603052 /nfs/dbraw/zinc/60/30/52/572603052.db2.gz LZXIDJBSOYYCJJ-VIFPVBQESA-N 0 0 195.266 0.909 10 0 ACAERN Cc1occ2c1CN(C)[C@@H](N)C2=O 74303815 572603083 /nfs/dbraw/zinc/60/30/83/572603083.db2.gz UQNKYRKCEHGQLO-SECBINFHSA-N 0 0 180.207 0.501 10 0 ACAERN CCc1cc2ncc(CNO)cn2n1 214686611 572603139 /nfs/dbraw/zinc/60/31/39/572603139.db2.gz VPBILUZWGSKUMQ-UHFFFAOYSA-N 0 0 192.222 0.771 10 0 ACAERN CC[C@H]1C[C@]2(CCO1)NCCNC2=O 69898991 572603158 /nfs/dbraw/zinc/60/31/58/572603158.db2.gz VQTOOOWPDMNNFS-WPRPVWTQSA-N 0 0 198.266 0.034 10 0 ACAERN COC(=O)[C@@H]1C(=S)NC[C@@H]1C 140735935 572603185 /nfs/dbraw/zinc/60/31/85/572603185.db2.gz UYYUQABAVDLYCO-WHFBIAKZSA-N 0 0 173.237 0.342 10 0 ACAERN Nc1cc(F)cc2c1C(=O)CO2 714106446 572603213 /nfs/dbraw/zinc/60/32/13/572603213.db2.gz OGMIPGFYMVCGSH-UHFFFAOYSA-N 0 0 167.139 0.983 10 0 ACAERN CC[C@H](C)OC[C@H]1CCNC1=O 308072153 572603250 /nfs/dbraw/zinc/60/32/50/572603250.db2.gz BWQZHLORZCMOEO-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CO[C@@H](C)CC(=O)NCCCF 308072102 572603259 /nfs/dbraw/zinc/60/32/59/572603259.db2.gz BFEUDOKHELDFNS-ZETCQYMHSA-N 0 0 177.219 0.887 10 0 ACAERN CO[C@H]1Cc2c(N)cccc2C[C@@H]1O 140736138 572603308 /nfs/dbraw/zinc/60/33/08/572603308.db2.gz BCFDLOLFWHEEFX-QWRGUYRKSA-N 0 0 193.246 0.743 10 0 ACAERN O=Cc1c[nH]c(C[C@@H]2CCCO2)n1 69906742 572603322 /nfs/dbraw/zinc/60/33/22/572603322.db2.gz XLLNCLWDSSOOPT-QMMMGPOBSA-N 0 0 180.207 0.944 10 0 ACAERN COC(=O)[C@@]1(O)CCO[C@H](C)C1 69898272 572603345 /nfs/dbraw/zinc/60/33/45/572603345.db2.gz VYDBNRLMZVEYTC-HTRCEHHLSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@H](O)COCC[C@@H]1OC[C@H](C)O1 255979598 572603347 /nfs/dbraw/zinc/60/33/47/572603347.db2.gz ISXSLRJOKOCGQZ-XHNCKOQMSA-N 0 0 190.239 0.535 10 0 ACAERN CC[C@@H]1C[C@@]2(CCO1)NCCNC2=O 69898994 572603383 /nfs/dbraw/zinc/60/33/83/572603383.db2.gz VQTOOOWPDMNNFS-PSASIEDQSA-N 0 0 198.266 0.034 10 0 ACAERN COC(=O)/C=C/NCCOC(C)C 234566842 572603413 /nfs/dbraw/zinc/60/34/13/572603413.db2.gz FPRWTGBREIPJKU-SNAWJCMRSA-N 0 0 187.239 0.688 10 0 ACAERN Cn1cnnc1CCC[C@@H](O)C1CC1 689744725 572603427 /nfs/dbraw/zinc/60/34/27/572603427.db2.gz LZXIDJBSOYYCJJ-SECBINFHSA-N 0 0 195.266 0.909 10 0 ACAERN CO[C@H]1Cc2cccc(N)c2C[C@H]1O 140742458 572603439 /nfs/dbraw/zinc/60/34/39/572603439.db2.gz NNFKVXKQVFBCIM-MNOVXSKESA-N 0 0 193.246 0.743 10 0 ACAERN COC(=O)C=CNC[C@H]1CCOC1 234574434 572603468 /nfs/dbraw/zinc/60/34/68/572603468.db2.gz AQHSZOHDIXYDAQ-BYDTYLDUSA-N 0 0 185.223 0.299 10 0 ACAERN Nc1cccc2onc(N)c12 140724858 572603473 /nfs/dbraw/zinc/60/34/73/572603473.db2.gz DUBQFUDVZCKUMS-UHFFFAOYSA-N 0 0 149.153 0.992 10 0 ACAERN C[NH2+][C@H](COCc1ccco1)C(=O)[O-] 403604888 572603477 /nfs/dbraw/zinc/60/34/77/572603477.db2.gz KXOWIHFTSQYWAP-MRVPVSSYSA-N 0 0 199.206 0.469 10 0 ACAERN O=Cc1c[nH]cc1CN1CC(O)C1 74303963 572603531 /nfs/dbraw/zinc/60/35/31/572603531.db2.gz DRXYVKWYPBNFDC-UHFFFAOYSA-N 0 0 180.207 0.004 10 0 ACAERN CC(C)c1cnc(CC(N)=O)nn1 74303768 572603540 /nfs/dbraw/zinc/60/35/40/572603540.db2.gz GXLBPMBZUBNBBW-UHFFFAOYSA-N 0 0 180.211 0.023 10 0 ACAERN Cc1csc2[nH]c(=O)n(C)c(=O)c12 140729679 572603552 /nfs/dbraw/zinc/60/35/52/572603552.db2.gz RDMCECHQIVHPLV-UHFFFAOYSA-N 0 0 196.231 0.597 10 0 ACAERN Nc1nccc([C@@H]2CCCN2O)n1 74303765 572603571 /nfs/dbraw/zinc/60/35/71/572603571.db2.gz PHKCUEPEMGEYSU-ZETCQYMHSA-N 0 0 180.211 0.585 10 0 ACAERN N[C@H]1C(=O)N[C@@H]1c1cccc(F)c1 74304139 572603639 /nfs/dbraw/zinc/60/36/39/572603639.db2.gz WTDXLEFYSMJBOK-HTQZYQBOSA-N 0 0 180.182 0.324 10 0 ACAERN CN1CCc2cocc2C(=O)[C@H]1N 74303809 572603666 /nfs/dbraw/zinc/60/36/66/572603666.db2.gz RKHXOMKRGKMPLZ-VIFPVBQESA-N 0 0 180.207 0.235 10 0 ACAERN COC(=O)/C=C(/C)[C@H](C)O 140728017 572603671 /nfs/dbraw/zinc/60/36/71/572603671.db2.gz HIPRDLZWAASLOU-XSIKTDMUSA-N 0 0 144.170 0.487 10 0 ACAERN CCOC(=O)[C@@H]1C(=S)NC[C@H]1C 140742406 572603716 /nfs/dbraw/zinc/60/37/16/572603716.db2.gz IZNVSBHWZFZPIC-RITPCOANSA-N 0 0 187.264 0.732 10 0 ACAERN CC1(C)C[C@]2(CCO1)NCCNC2=O 69899000 572603737 /nfs/dbraw/zinc/60/37/37/572603737.db2.gz AJDRAZKQKMFPHR-JTQLQIEISA-N 0 0 198.266 0.034 10 0 ACAERN CCOC(=O)[C@@H]1C(=S)NC[C@@H]1C 140742770 572603739 /nfs/dbraw/zinc/60/37/39/572603739.db2.gz IZNVSBHWZFZPIC-WDSKDSINSA-N 0 0 187.264 0.732 10 0 ACAERN COCC[C@@]1(C)CC[C@H](CO)O1 308072123 572603832 /nfs/dbraw/zinc/60/38/32/572603832.db2.gz BUMBNOJBKIQWAB-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CCc1nc2c(n1C)C[C@H](O)CC2 74303328 572603872 /nfs/dbraw/zinc/60/38/72/572603872.db2.gz UMHAWXZUSLNFTG-SSDOTTSWSA-N 0 0 180.251 0.832 10 0 ACAERN CCn1c(C=O)c(C2CC2)[nH]c1=O 74303997 572603948 /nfs/dbraw/zinc/60/39/48/572603948.db2.gz GISLBVJUPHQYBO-UHFFFAOYSA-N 0 0 180.207 0.886 10 0 ACAERN NNC[C@@H](O)COCc1ccccc1 69906807 572603960 /nfs/dbraw/zinc/60/39/60/572603960.db2.gz KRNSGAJDDIOPAA-SNVBAGLBSA-N 0 0 196.250 0.027 10 0 ACAERN CCN[C@]1(C(=O)OC)CC[C@@H](O)C1 403542889 572603982 /nfs/dbraw/zinc/60/39/82/572603982.db2.gz FILYEBBPZJQRSF-VXNVDRBHSA-N 0 0 187.239 0.053 10 0 ACAERN C[NH2+][C@@H](COCc1ccco1)C(=O)[O-] 403604889 572604032 /nfs/dbraw/zinc/60/40/32/572604032.db2.gz KXOWIHFTSQYWAP-QMMMGPOBSA-N 0 0 199.206 0.469 10 0 ACAERN COCC[C@]1(C)CC[C@@H](CO)O1 308072122 572604074 /nfs/dbraw/zinc/60/40/74/572604074.db2.gz BUMBNOJBKIQWAB-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN O=Cc1ccc(CN2CC(O)C2)[nH]1 74303966 572604089 /nfs/dbraw/zinc/60/40/89/572604089.db2.gz JCHRPXBBPFOOSX-UHFFFAOYSA-N 0 0 180.207 0.004 10 0 ACAERN CCON(CC)[S@](C)(=N)=O 404581935 572604149 /nfs/dbraw/zinc/60/41/49/572604149.db2.gz FBURKLBHFAESFK-JTQLQIEISA-N 0 0 166.246 0.851 10 0 ACAERN Cc1cnnc2sc(CN)nc12 74303551 572604104 /nfs/dbraw/zinc/60/41/04/572604104.db2.gz KIUDJXIFDFMUDM-UHFFFAOYSA-N 0 0 180.236 0.853 10 0 ACAERN Cn1ccc2c1C[NH2+]C[C@@H]2C(=O)[O-] 74303985 572604139 /nfs/dbraw/zinc/60/41/39/572604139.db2.gz ZYUQCRUWEOOFBZ-ZETCQYMHSA-N 0 0 180.207 0.297 10 0 ACAERN COC(C)(C)[C@H](O)Cc1cn(C)nn1 234574121 572604218 /nfs/dbraw/zinc/60/42/18/572604218.db2.gz JUJUBZZXLVETNW-MRVPVSSYSA-N 0 0 199.254 0.144 10 0 ACAERN CCO[C@H](CC)OCCO 140750174 572604232 /nfs/dbraw/zinc/60/42/32/572604232.db2.gz APVDRSHRVSOBEC-ZETCQYMHSA-N 0 0 148.202 0.768 10 0 ACAERN N[C@H]1C(=O)N[C@H]1c1ccccc1F 74304148 572604241 /nfs/dbraw/zinc/60/42/41/572604241.db2.gz PNEGPBXVRULNMQ-SFYZADRCSA-N 0 0 180.182 0.324 10 0 ACAERN CCC[C@H]1C[C@@](O)(C(N)=O)CCO1 69898428 572604255 /nfs/dbraw/zinc/60/42/55/572604255.db2.gz PCSPKLHZJORVLQ-IONNQARKSA-N 0 0 187.239 0.182 10 0 ACAERN N[C@H]1C(=O)N[C@H]1c1cccc(F)c1 74304140 572604263 /nfs/dbraw/zinc/60/42/63/572604263.db2.gz WTDXLEFYSMJBOK-SFYZADRCSA-N 0 0 180.182 0.324 10 0 ACAERN COC(=O)C=CNCC[C@@H](C)O 234567572 572604294 /nfs/dbraw/zinc/60/42/94/572604294.db2.gz BGRYWWQSOYUCTC-PTYLAXBQSA-N 0 0 173.212 0.034 10 0 ACAERN CC(C)C1=NN2CC(N)=CN=C2O1 74303742 572604298 /nfs/dbraw/zinc/60/42/98/572604298.db2.gz TZYDZRLXNGLBLV-UHFFFAOYSA-N 0 0 180.211 0.458 10 0 ACAERN COC(C)(C)CC[C@H](O)[C@H](C)O 234569294 572604301 /nfs/dbraw/zinc/60/43/01/572604301.db2.gz VQMXAGYVBQNCRZ-YUMQZZPRSA-N 0 0 176.256 0.933 10 0 ACAERN CO[C@@H]1Cc2cccc(N)c2C[C@@H]1O 140741951 572604307 /nfs/dbraw/zinc/60/43/07/572604307.db2.gz NNFKVXKQVFBCIM-WDEREUQCSA-N 0 0 193.246 0.743 10 0 ACAERN C[C@H](N)c1nc(-c2cnoc2)no1 74304203 572604316 /nfs/dbraw/zinc/60/43/16/572604316.db2.gz CXPUZJOHVKZYGU-BYPYZUCNSA-N 0 0 180.167 0.744 10 0 ACAERN COC(=O)[C@H]1C(=S)NC[C@H]1C 140735408 572604318 /nfs/dbraw/zinc/60/43/18/572604318.db2.gz UYYUQABAVDLYCO-RFZPGFLSSA-N 0 0 173.237 0.342 10 0 ACAERN CC(C)[NH2+][C@@](C)(C[C@H](C)O)C(=O)[O-] 403673347 572604330 /nfs/dbraw/zinc/60/43/30/572604330.db2.gz FPQQXOZROHAVON-CBAPKCEASA-N 0 0 189.255 0.599 10 0 ACAERN CO[C@@H]1Cc2cccc(N)c2C[C@H]1O 140742285 572604342 /nfs/dbraw/zinc/60/43/42/572604342.db2.gz NNFKVXKQVFBCIM-GHMZBOCLSA-N 0 0 193.246 0.743 10 0 ACAERN CCn1cc([C@@H]2NC(=O)C2(C)C)nn1 714511605 572604350 /nfs/dbraw/zinc/60/43/50/572604350.db2.gz GJSMCJSXPGAMRA-ZETCQYMHSA-N 0 0 194.238 0.495 10 0 ACAERN COC(=O)C[C@H](C)n1cc(CO)cn1 238355703 572604366 /nfs/dbraw/zinc/60/43/66/572604366.db2.gz ZBRGLHNSDJGDFD-ZETCQYMHSA-N 0 0 198.222 0.500 10 0 ACAERN COC[C@H](C)n1cncn1 69906446 572604400 /nfs/dbraw/zinc/60/44/00/572604400.db2.gz SPYLQXJWVGUKJM-LURJTMIESA-N 0 0 141.174 0.486 10 0 ACAERN Cc1cc2ncc(CN(C)O)cn2n1 214686232 572604436 /nfs/dbraw/zinc/60/44/36/572604436.db2.gz LTHWKBPLGXZCMN-UHFFFAOYSA-N 0 0 192.222 0.859 10 0 ACAERN CCOC(=O)[C@@H]1NC(=S)O[C@@H]1C 196512830 572604443 /nfs/dbraw/zinc/60/44/43/572604443.db2.gz HLWALZDGKRHSJB-RFZPGFLSSA-N 0 0 189.236 0.211 10 0 ACAERN COC(=O)C=CNC[C@H](O)C(C)C 234573348 572604453 /nfs/dbraw/zinc/60/44/53/572604453.db2.gz GPZGVGBARJUQIV-ZJELKQJVSA-N 0 0 187.239 0.280 10 0 ACAERN Cn1ccc2c1C[NH2+]C[C@H]2C(=O)[O-] 74303986 572604468 /nfs/dbraw/zinc/60/44/68/572604468.db2.gz ZYUQCRUWEOOFBZ-SSDOTTSWSA-N 0 0 180.207 0.297 10 0 ACAERN COC(=O)C=CNCC[C@H]1CCOC1 234568181 572604480 /nfs/dbraw/zinc/60/44/80/572604480.db2.gz BTHKGJUCVDRRHJ-SWTNXBIASA-N 0 0 199.250 0.689 10 0 ACAERN NNC[C@H](O)COCc1ccccc1 69906808 572604491 /nfs/dbraw/zinc/60/44/91/572604491.db2.gz KRNSGAJDDIOPAA-JTQLQIEISA-N 0 0 196.250 0.027 10 0 ACAERN N[C@@H]1C(=O)N[C@@H]1c1ccccc1F 74304141 572604509 /nfs/dbraw/zinc/60/45/09/572604509.db2.gz PNEGPBXVRULNMQ-JGVFFNPUSA-N 0 0 180.182 0.324 10 0 ACAERN O=Cc1c[nH]c(CN2CC(O)C2)c1 74303968 572604560 /nfs/dbraw/zinc/60/45/60/572604560.db2.gz OCZOOJFMRVZBFA-UHFFFAOYSA-N 0 0 180.207 0.004 10 0 ACAERN O=Cc1cc[nH]c1CN1CC(O)C1 74303964 572604613 /nfs/dbraw/zinc/60/46/13/572604613.db2.gz XKPQXKKIKIINTO-UHFFFAOYSA-N 0 0 180.207 0.004 10 0 ACAERN CCOCCC(=O)OC[C@@H](C)O 308072084 572604653 /nfs/dbraw/zinc/60/46/53/572604653.db2.gz BDPGEIHFXVNMIR-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN COC(=O)C=CNC[C@H]1CCCCO1 234573700 572604668 /nfs/dbraw/zinc/60/46/68/572604668.db2.gz SRZISFOAJMULCO-VUHVRTRXSA-N 0 0 199.250 0.832 10 0 ACAERN O=Cc1c[nH]c(C[C@H]2CCCO2)n1 69906743 572604689 /nfs/dbraw/zinc/60/46/89/572604689.db2.gz XLLNCLWDSSOOPT-MRVPVSSYSA-N 0 0 180.207 0.944 10 0 ACAERN COC(=O)C=CNCC[C@H]1CCCO1 234568078 572604711 /nfs/dbraw/zinc/60/47/11/572604711.db2.gz NEZBOSODSRRVIB-VPIOIWJLSA-N 0 0 199.250 0.832 10 0 ACAERN COC(=O)CCc1cc[nH]c(=O)c1 238356416 572604733 /nfs/dbraw/zinc/60/47/33/572604733.db2.gz ZCQRYOJZHHIJFU-UHFFFAOYSA-N 0 0 181.191 0.481 10 0 ACAERN COC(=O)C=CNC[C@H](O)C1CC1 234573445 572604954 /nfs/dbraw/zinc/60/49/54/572604954.db2.gz UHTHKHFUNWNNOJ-ZJELKQJVSA-N 0 0 185.223 0.034 10 0 ACAERN COCCc1nc(C=O)c[nH]1 69906757 572604985 /nfs/dbraw/zinc/60/49/85/572604985.db2.gz CILUXIZJNAVWED-UHFFFAOYSA-N 0 0 154.169 0.411 10 0 ACAERN CC1(C)C[C@@]2(CCO1)NCCNC2=O 69899003 572605001 /nfs/dbraw/zinc/60/50/01/572605001.db2.gz AJDRAZKQKMFPHR-SNVBAGLBSA-N 0 0 198.266 0.034 10 0 ACAERN CCC[C@@H]1C[C@@](O)(C(N)=O)CCO1 69898425 572605034 /nfs/dbraw/zinc/60/50/34/572605034.db2.gz PCSPKLHZJORVLQ-VXNVDRBHSA-N 0 0 187.239 0.182 10 0 ACAERN COC(=O)[C@H](CNO)c1ccccc1 234575168 572605035 /nfs/dbraw/zinc/60/50/35/572605035.db2.gz PPRINSLIUJFOIB-SECBINFHSA-N 0 0 195.218 0.922 10 0 ACAERN CC1(C(=O)NCCC(N)=S)CC1 308072197 572605170 /nfs/dbraw/zinc/60/51/70/572605170.db2.gz CARLMQNXCMBIRR-UHFFFAOYSA-N 0 0 186.280 0.579 10 0 ACAERN CO[C@@H]1Cc2c(N)cccc2C[C@H]1O 140736312 572605144 /nfs/dbraw/zinc/60/51/44/572605144.db2.gz BCFDLOLFWHEEFX-GHMZBOCLSA-N 0 0 193.246 0.743 10 0 ACAERN COC(=O)[C@@H]1C(=S)NC[C@H]1C 140735749 572605220 /nfs/dbraw/zinc/60/52/20/572605220.db2.gz UYYUQABAVDLYCO-UHNVWZDZSA-N 0 0 173.237 0.342 10 0 ACAERN CC[C@H](C)OC[C@@H]1CCNC1=O 308072155 572605279 /nfs/dbraw/zinc/60/52/79/572605279.db2.gz BWQZHLORZCMOEO-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN COC(=O)C=CNC[C@@H](O)C1CC1 234570301 572605308 /nfs/dbraw/zinc/60/53/08/572605308.db2.gz UHTHKHFUNWNNOJ-WTSVBCDHSA-N 0 0 185.223 0.034 10 0 ACAERN COC(=O)[C@]1(O)CCO[C@@H](C)C1 69898271 572605327 /nfs/dbraw/zinc/60/53/27/572605327.db2.gz VYDBNRLMZVEYTC-XPUUQOCRSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@@H]1CC2(CCO1)CC(=O)NC(=O)C2 69899832 572605337 /nfs/dbraw/zinc/60/53/37/572605337.db2.gz YLCKERYUZXAENU-SSDOTTSWSA-N 0 0 197.234 0.608 10 0 ACAERN COC(=O)[C@@]1(O)CCO[C@@H](C)C1 69898275 572605387 /nfs/dbraw/zinc/60/53/87/572605387.db2.gz 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CSMBEGZOYNHYDS-NTSWFWBYSA-N 0 0 116.160 0.402 10 0 ACAERN C[C@H]1CC[N@H+](C)C[C@@H](CC(=O)[O-])[NH2+]1 251674542 572607514 /nfs/dbraw/zinc/60/75/14/572607514.db2.gz LWWCAQVHMREAMF-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCC[C@H]1O 234571558 572607521 /nfs/dbraw/zinc/60/75/21/572607521.db2.gz PIKXTFWQYJNSHJ-VFPASMGPSA-N 0 0 199.250 0.424 10 0 ACAERN COC(CCn1cccn1)OC 115171615 572607537 /nfs/dbraw/zinc/60/75/37/572607537.db2.gz UTFSHFCYHXAZCN-UHFFFAOYSA-N 0 0 170.212 0.892 10 0 ACAERN CS/C=C\C(=O)OCCC(N)=O 308073750 572607552 /nfs/dbraw/zinc/60/75/52/572607552.db2.gz BZLSQCGVHDWTFW-HYXAFXHYSA-N 0 0 189.236 0.282 10 0 ACAERN COC(=O)Cn1nncc1C1CC1 72186887 572608761 /nfs/dbraw/zinc/60/87/61/572608761.db2.gz UKCUQVYHUMMCIY-UHFFFAOYSA-N 0 0 181.195 0.329 10 0 ACAERN CNC(=O)OCCCc1nccn1C 238356592 572607573 /nfs/dbraw/zinc/60/75/73/572607573.db2.gz HBGMGMUEPOQOMX-UHFFFAOYSA-N 0 0 197.238 0.709 10 0 ACAERN CCOC(=O)Cn1nncc1CC 72186936 572607625 /nfs/dbraw/zinc/60/76/25/572607625.db2.gz VFITYWFOXHNELC-UHFFFAOYSA-N 0 0 183.211 0.404 10 0 ACAERN COCCOCCc1cccc(=O)[nH]1 238356783 572607678 /nfs/dbraw/zinc/60/76/78/572607678.db2.gz CWIQREHLONULKT-UHFFFAOYSA-N 0 0 197.234 0.580 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCO[C@@H]1C 234571748 572607696 /nfs/dbraw/zinc/60/76/96/572607696.db2.gz GJQSUFJJRNHXMU-ZHBVTVBMSA-N 0 0 199.250 0.688 10 0 ACAERN CCCN1C[C@@H](CO)O[C@H](OC)C1 72178296 572607715 /nfs/dbraw/zinc/60/77/15/572607715.db2.gz ICMCXLPJHOIOHJ-IUCAKERBSA-N 0 0 189.255 0.062 10 0 ACAERN CC(C)NC(=O)CC(N)=S 20433054 572615022 /nfs/dbraw/zinc/61/50/22/572615022.db2.gz SZSSUOSMIYHPDD-UHFFFAOYSA-N 0 0 160.242 0.187 10 0 ACAERN Cn1cc(C[C@@H](O)CCCO)cn1 236075151 572607738 /nfs/dbraw/zinc/60/77/38/572607738.db2.gz OSUXXHNDCFITRM-VIFPVBQESA-N 0 0 184.239 0.096 10 0 ACAERN CCCCCCC(=O)C(O)O 115185687 572607754 /nfs/dbraw/zinc/60/77/54/572607754.db2.gz DJPWBJDZNFZWAK-UHFFFAOYSA-N 0 0 160.213 0.837 10 0 ACAERN COP(=O)(CCOC(N)=O)OC 238356701 572607769 /nfs/dbraw/zinc/60/77/69/572607769.db2.gz VAAJGUPLVOEHSA-UHFFFAOYSA-N 0 0 197.127 0.568 10 0 ACAERN Cc1nc(C[NH3+])nc2c1CCN2C 74305904 572609302 /nfs/dbraw/zinc/60/93/02/572609302.db2.gz ZGMRTLGRXZEHIZ-UHFFFAOYSA-N 0 0 178.239 0.236 10 0 ACAERN Cc1nnc(C2([NH3+])CC=CC2)n1C 74305909 572607805 /nfs/dbraw/zinc/60/78/05/572607805.db2.gz YZAYIYSRYJOGRD-UHFFFAOYSA-N 0 0 178.239 0.628 10 0 ACAERN C/C=C\CN1C(=O)CNC(=O)C[C@@H]1C 379485395 572607816 /nfs/dbraw/zinc/60/78/16/572607816.db2.gz WNTWTIIFTWITPE-VEMNSZJBSA-N 0 0 196.250 0.300 10 0 ACAERN CCONCC(=O)OCC(C)C 308072909 572607853 /nfs/dbraw/zinc/60/78/53/572607853.db2.gz BMFLDZJCGUJYCW-UHFFFAOYSA-N 0 0 175.228 0.727 10 0 ACAERN COC(=O)NC[C@H](C)C[C@@H](C)O 308072871 572607920 /nfs/dbraw/zinc/60/79/20/572607920.db2.gz BKHJMEJRMCTYFP-RNFRBKRXSA-N 0 0 175.228 0.749 10 0 ACAERN O=C(OCC1CCC1)C1COC1 308073331 572607925 /nfs/dbraw/zinc/60/79/25/572607925.db2.gz CXZYNOHZGYPCQQ-UHFFFAOYSA-N 0 0 170.208 0.976 10 0 ACAERN CCSCCN1CN[C@@H](C)C1=O 308073047 572607943 /nfs/dbraw/zinc/60/79/43/572607943.db2.gz CGMGQJXHKRVZER-ZETCQYMHSA-N 0 0 188.296 0.517 10 0 ACAERN O=C1CCOc2cc(CO)c(O)cc21 714107375 572607954 /nfs/dbraw/zinc/60/79/54/572607954.db2.gz XTOPOGWSPKPDDT-UHFFFAOYSA-N 0 0 194.186 0.850 10 0 ACAERN Cn1cc(C[C@H](NN)C(C)(C)C)nn1 236076302 572607956 /nfs/dbraw/zinc/60/79/56/572607956.db2.gz YEXBQTNHMOABMI-QMMMGPOBSA-N 0 0 197.286 0.236 10 0 ACAERN CNC(=O)OC[C@@H](C)OC(=O)NC 238357015 572608000 /nfs/dbraw/zinc/60/80/00/572608000.db2.gz OURFDAVCBKGPRJ-RXMQYKEDSA-N 0 0 190.199 0.087 10 0 ACAERN Cn1ccnc1CCN/C=C/C(=O)[O-] 236073016 572608044 /nfs/dbraw/zinc/60/80/44/572608044.db2.gz GLJCNVYLJMQYJQ-HWKANZROSA-N 0 0 195.222 0.151 10 0 ACAERN Cc1nc(C2([NH3+])CC=CC2)n(C)n1 74305910 572608058 /nfs/dbraw/zinc/60/80/58/572608058.db2.gz DREICJOXORQRPF-UHFFFAOYSA-N 0 0 178.239 0.628 10 0 ACAERN C[C@H]1NC(c2ccco2)=NO1 140821016 572608097 /nfs/dbraw/zinc/60/80/97/572608097.db2.gz UYBMYBQVHQLWGY-YFKPBYRVSA-N 0 0 152.153 0.907 10 0 ACAERN COCC(=O)OCCC(C)(C)O 308076894 572608105 /nfs/dbraw/zinc/60/81/05/572608105.db2.gz FZMZORIFVCLSDO-UHFFFAOYSA-N 0 0 176.212 0.337 10 0 ACAERN CCC(=O)OC[C@@H](C)CO 140773431 572608115 /nfs/dbraw/zinc/60/81/15/572608115.db2.gz WBFNSPMKBOSNLN-LURJTMIESA-N 0 0 146.186 0.568 10 0 ACAERN C/C=C\CC[C@H](O)[C@H](N)C(=O)OC 308076859 572608144 /nfs/dbraw/zinc/60/81/44/572608144.db2.gz NINREYFPHLPOBH-FBJRUSGASA-N 0 0 187.239 0.204 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1[C@@H]([NH3+])CO 72197734 572609322 /nfs/dbraw/zinc/60/93/22/572609322.db2.gz ZZVUKUAZEMMDKP-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN CCOC(=O)Cn1nncc1C1CC1 72186951 572608174 /nfs/dbraw/zinc/60/81/74/572608174.db2.gz HPTQSNPGSSATGR-UHFFFAOYSA-N 0 0 195.222 0.719 10 0 ACAERN OC[C@@H](O)[C@H](O)CCc1ccccc1 72136002 572608194 /nfs/dbraw/zinc/60/81/94/572608194.db2.gz QHERAASSKXLXTE-GHMZBOCLSA-N 0 0 196.246 0.333 10 0 ACAERN CCC(=O)OC[C@H](C)CO 140772841 572608217 /nfs/dbraw/zinc/60/82/17/572608217.db2.gz WBFNSPMKBOSNLN-ZCFIWIBFSA-N 0 0 146.186 0.568 10 0 ACAERN CC(=O)OC/C=C\CC[C@@H](O)CO 209014906 572608237 /nfs/dbraw/zinc/60/82/37/572608237.db2.gz NKCSYKAQBXDMHQ-FIFYQCSRSA-N 0 0 188.223 0.239 10 0 ACAERN COCCC[C@](C)(O)C(C)=O 238357852 572608249 /nfs/dbraw/zinc/60/82/49/572608249.db2.gz LDUMYWIRURDSOU-QMMMGPOBSA-N 0 0 160.213 0.753 10 0 ACAERN C[C@H]1CN(C)[C@@H](CCC(=O)[O-])C[NH2+]1 251673405 572608286 /nfs/dbraw/zinc/60/82/86/572608286.db2.gz LTHPSNJBBDXNHZ-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1O[C@H]2C([C@@H](C)O)=CC[C@H]2O1 140773502 572608320 /nfs/dbraw/zinc/60/83/20/572608320.db2.gz KRTQUCTWKGAIAB-GCXDCGAKSA-N 0 0 170.208 0.827 10 0 ACAERN CC1(C)[C@H](CO)CC[C@]1(C)C(N)=O 196658438 572609411 /nfs/dbraw/zinc/60/94/11/572609411.db2.gz QVPCTDKJUKTWFN-OIBJUYFYSA-N 0 0 185.267 0.907 10 0 ACAERN CS/C=C/C(=O)OCCC(N)=O 308073749 572608405 /nfs/dbraw/zinc/60/84/05/572608405.db2.gz BZLSQCGVHDWTFW-HWKANZROSA-N 0 0 189.236 0.282 10 0 ACAERN C[NH2+][C@H](CO)c1cc(C(=O)[O-])ccn1 238358985 572609793 /nfs/dbraw/zinc/60/97/93/572609793.db2.gz PMDUTJYSPSRCJW-MRVPVSSYSA-N 0 0 196.206 0.033 10 0 ACAERN CCCC[C@@H](O)C1OCCO1 140801843 572608452 /nfs/dbraw/zinc/60/84/52/572608452.db2.gz KBOXQWGGGKAFMG-SSDOTTSWSA-N 0 0 160.213 0.910 10 0 ACAERN CNC(=O)OCCc1cccnc1 238356927 572608473 /nfs/dbraw/zinc/60/84/73/572608473.db2.gz LLBPYFNJKVDKEB-UHFFFAOYSA-N 0 0 180.207 0.980 10 0 ACAERN OC[C@@H]1C=CCOCC1 140796298 572608478 /nfs/dbraw/zinc/60/84/78/572608478.db2.gz XCRCXDJBMMHIQO-SSDOTTSWSA-N 0 0 128.171 0.571 10 0 ACAERN CCc1cn(CC(=O)OC)nn1 72155042 572608537 /nfs/dbraw/zinc/60/85/37/572608537.db2.gz PLZKTDYGGNBUSJ-UHFFFAOYSA-N 0 0 169.184 0.014 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(CC(=O)[O-])cc1 72197740 572610302 /nfs/dbraw/zinc/61/03/02/572610302.db2.gz USVPDOSXEDUBJN-VIFPVBQESA-N 0 0 195.218 0.306 10 0 ACAERN CO[P@@](C)(=O)NCCO 140785946 572608568 /nfs/dbraw/zinc/60/85/68/572608568.db2.gz CLIQQXOYCOSSRY-SECBINFHSA-N 0 0 153.118 0.038 10 0 ACAERN C/C=C/[C@@H]1CC1(CO)CO 140770195 572608574 /nfs/dbraw/zinc/60/85/74/572608574.db2.gz KSXBBYLEWVTJCC-TYWZFMJISA-N 0 0 142.198 0.553 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCOC1 234571706 572608673 /nfs/dbraw/zinc/60/86/73/572608673.db2.gz AQHSZOHDIXYDAQ-KHVHVRLGSA-N 0 0 185.223 0.299 10 0 ACAERN C/C=C/[C@H]1CC1(CO)CO 140770383 572608700 /nfs/dbraw/zinc/60/87/00/572608700.db2.gz KSXBBYLEWVTJCC-AIYRYJHASA-N 0 0 142.198 0.553 10 0 ACAERN Cn1cc(C[C@@H](NN)C(C)(C)C)nn1 236074857 572608703 /nfs/dbraw/zinc/60/87/03/572608703.db2.gz YEXBQTNHMOABMI-MRVPVSSYSA-N 0 0 197.286 0.236 10 0 ACAERN O=C1OCc2c1occc2=O 140783842 572608710 /nfs/dbraw/zinc/60/87/10/572608710.db2.gz LOHYSPFTFWLARH-UHFFFAOYSA-N 0 0 152.105 0.310 10 0 ACAERN CCN(CC)C(=O)/C=C\[C@H](C)O 140765547 572608715 /nfs/dbraw/zinc/60/87/15/572608715.db2.gz AYUXFENPDFURJQ-UAPHAKCISA-N 0 0 171.240 0.792 10 0 ACAERN CC(=O)OCC(=O)OCC(C)C 308073014 572608722 /nfs/dbraw/zinc/60/87/22/572608722.db2.gz CFSFNSDHQGXWAT-UHFFFAOYSA-N 0 0 174.196 0.749 10 0 ACAERN Cn1ccc(C[C@@](C)(C[NH3+])C(=O)[O-])n1 236078603 572610310 /nfs/dbraw/zinc/61/03/10/572610310.db2.gz TUZGHWFLGOWUPL-VIFPVBQESA-N 0 0 197.238 0.012 10 0 ACAERN CCOC(=O)Cn1nncc1C(C)=O 72186940 572608741 /nfs/dbraw/zinc/60/87/41/572608741.db2.gz FROGLXRKVHEYGO-UHFFFAOYSA-N 0 0 197.194 0.044 10 0 ACAERN CC(C)[C@@H](C(=O)[O-])n1cc(C[NH3+])nn1 72155743 572608746 /nfs/dbraw/zinc/60/87/46/572608746.db2.gz RZMPDIMDHZNOFI-ZETCQYMHSA-N 0 0 198.226 0.019 10 0 ACAERN CC(C)[C@H](O)[C@H]1CO1 140791225 572608877 /nfs/dbraw/zinc/60/88/77/572608877.db2.gz CSMBEGZOYNHYDS-RITPCOANSA-N 0 0 116.160 0.402 10 0 ACAERN NC(=O)c1ccc(O)c2c1CCC2=O 714107134 572608880 /nfs/dbraw/zinc/60/88/80/572608880.db2.gz BQINMRORNMQDST-UHFFFAOYSA-N 0 0 191.186 0.620 10 0 ACAERN COC/C=C/C[C@@H]1CCO[C@H]1O 238357873 572608904 /nfs/dbraw/zinc/60/89/04/572608904.db2.gz NABIIRAKZZXBKZ-KHVQUVQLSA-N 0 0 172.224 0.934 10 0 ACAERN OC[C@H](O)[C@H](O)CCc1ccccc1 72136004 572608907 /nfs/dbraw/zinc/60/89/07/572608907.db2.gz QHERAASSKXLXTE-MNOVXSKESA-N 0 0 196.246 0.333 10 0 ACAERN COC(=O)C=CNC[C@@H]1C[C@H]1C 234572200 572608913 /nfs/dbraw/zinc/60/89/13/572608913.db2.gz LBXWZFAIIBOUKU-ZGNIKFQOSA-N 0 0 169.224 0.919 10 0 ACAERN Cn1ccnc1C[C@H](O)[C@H](O)C1CC1 236073200 572608952 /nfs/dbraw/zinc/60/89/52/572608952.db2.gz IGAGKOAHJZGDIG-WCBMZHEXSA-N 0 0 196.250 0.094 10 0 ACAERN Cn1cc(COCC(C)(C)CO)nn1 236073334 572609026 /nfs/dbraw/zinc/60/90/26/572609026.db2.gz CGZQHQZKWPLWMZ-UHFFFAOYSA-N 0 0 199.254 0.350 10 0 ACAERN Cn1ccnc1[C@H](O)CCCO 236076130 572609041 /nfs/dbraw/zinc/60/90/41/572609041.db2.gz VRWMIQJVRZSMPP-SSDOTTSWSA-N 0 0 170.212 0.226 10 0 ACAERN COC(=O)NC[C@@H](C)C[C@H](C)O 308072864 572609061 /nfs/dbraw/zinc/60/90/61/572609061.db2.gz BKHJMEJRMCTYFP-BQBZGAKWSA-N 0 0 175.228 0.749 10 0 ACAERN NN1CCCC[C@H]1c1cncnc1 74305932 572609062 /nfs/dbraw/zinc/60/90/62/572609062.db2.gz XJOBFQRWKTWSGT-VIFPVBQESA-N 0 0 178.239 0.877 10 0 ACAERN Nc1nccc([C@H]([NH3+])CC2CC2)n1 74305865 572609093 /nfs/dbraw/zinc/60/90/93/572609093.db2.gz HSSFMKLFIZBQBC-SSDOTTSWSA-N 0 0 178.239 0.859 10 0 ACAERN C[C@@H]1CC[N@H+](C)C[C@@H](CC(=O)[O-])[NH2+]1 251674539 572609099 /nfs/dbraw/zinc/60/90/99/572609099.db2.gz LWWCAQVHMREAMF-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN O=C(c1ccco1)C1OCCO1 196659637 572609126 /nfs/dbraw/zinc/60/91/26/572609126.db2.gz HAKWWEWHIAXVNR-UHFFFAOYSA-N 0 0 168.148 0.835 10 0 ACAERN CCCc1cnnn1CC(=O)OCC 72186937 572609129 /nfs/dbraw/zinc/60/91/29/572609129.db2.gz RPMUWCOQFPEWED-UHFFFAOYSA-N 0 0 197.238 0.794 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CO1 140790891 572609191 /nfs/dbraw/zinc/60/91/91/572609191.db2.gz CSMBEGZOYNHYDS-WDSKDSINSA-N 0 0 116.160 0.402 10 0 ACAERN O=C(CO)OCCOC1CCC1 308076931 572609206 /nfs/dbraw/zinc/60/92/06/572609206.db2.gz GDYQZNMTSNLIEX-UHFFFAOYSA-N 0 0 174.196 0.091 10 0 ACAERN CO[C@@H](Cn1cnnc1CO)C1CC1 393482574 572609221 /nfs/dbraw/zinc/60/92/21/572609221.db2.gz RIBIGKDYONZQBG-QMMMGPOBSA-N 0 0 197.238 0.195 10 0 ACAERN CCC(=O)CN(C)Cc1ccnn1C 689492931 572609230 /nfs/dbraw/zinc/60/92/30/572609230.db2.gz GLEGYBLTMDSQOR-UHFFFAOYSA-N 0 0 195.266 0.831 10 0 ACAERN Nc1cnc(=O)[nH]c1C(F)(F)F 74305662 572609297 /nfs/dbraw/zinc/60/92/97/572609297.db2.gz KMWFJKKSXBPLTD-UHFFFAOYSA-N 0 0 179.101 0.783 10 0 ACAERN COC(=O)C(=O)[C@@H](C)CC(C)=O 238358760 572609349 /nfs/dbraw/zinc/60/93/49/572609349.db2.gz KKBWFMWCMNYJHU-YFKPBYRVSA-N 0 0 172.180 0.344 10 0 ACAERN CCCc1cnnn1CC(=O)OC 72186866 572609361 /nfs/dbraw/zinc/60/93/61/572609361.db2.gz JDRJTUZZBYUBLY-UHFFFAOYSA-N 0 0 183.211 0.404 10 0 ACAERN C[C@@]1(CCO)CCC(=O)O1 196659955 572609373 /nfs/dbraw/zinc/60/93/73/572609373.db2.gz WTHJXCAYUDGLJZ-ZETCQYMHSA-N 0 0 144.170 0.465 10 0 ACAERN COC(=O)C=CNC[C@@]1(C)CCCO1 234572584 572609398 /nfs/dbraw/zinc/60/93/98/572609398.db2.gz MARWSEFZUHIXTN-DFVUYQKZSA-N 0 0 199.250 0.832 10 0 ACAERN O=Cc1nc(CN2CCOCC2)c[nH]1 115185583 572609406 /nfs/dbraw/zinc/60/94/06/572609406.db2.gz JUSZUDJWVMNXBO-UHFFFAOYSA-N 0 0 195.222 0.054 10 0 ACAERN Cn1cc(C[C@H](O)CCCO)cn1 236076457 572609433 /nfs/dbraw/zinc/60/94/33/572609433.db2.gz OSUXXHNDCFITRM-SECBINFHSA-N 0 0 184.239 0.096 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1 140867880 572610340 /nfs/dbraw/zinc/61/03/40/572610340.db2.gz LPVNDRVVVDDNOI-YIZRAAEISA-N 0 0 183.251 0.938 10 0 ACAERN CCSCCN1CN[C@H](C)C1=O 308073046 572609462 /nfs/dbraw/zinc/60/94/62/572609462.db2.gz CGMGQJXHKRVZER-SSDOTTSWSA-N 0 0 188.296 0.517 10 0 ACAERN CCN(CC)c1nnccc1C[NH3+] 87613935 572609469 /nfs/dbraw/zinc/60/94/69/572609469.db2.gz NHAFTYSKOAHJAX-UHFFFAOYSA-N 0 0 180.255 0.782 10 0 ACAERN COC(=O)NC[C@H](C)C[C@H](C)O 308072872 572609475 /nfs/dbraw/zinc/60/94/75/572609475.db2.gz BKHJMEJRMCTYFP-RQJHMYQMSA-N 0 0 175.228 0.749 10 0 ACAERN Cn1cc(CCC[C@@H](O)C2CC2)nn1 236080423 572609488 /nfs/dbraw/zinc/60/94/88/572609488.db2.gz HJJONTWHVMXVOZ-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN COC(=O)C=CNC[C@@H]1C[C@@H]1C 234572105 572609492 /nfs/dbraw/zinc/60/94/92/572609492.db2.gz LBXWZFAIIBOUKU-HENSLRDNSA-N 0 0 169.224 0.919 10 0 ACAERN CNC(=O)[C@@H](C)SCC(=O)OC 308073458 572609518 /nfs/dbraw/zinc/60/95/18/572609518.db2.gz BRUFMQVZODYRTM-RXMQYKEDSA-N 0 0 191.252 0.027 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCO[C@H]1C 234571783 572609543 /nfs/dbraw/zinc/60/95/43/572609543.db2.gz GJQSUFJJRNHXMU-KRALRXKRSA-N 0 0 199.250 0.688 10 0 ACAERN CCC(=O)COCOC 140766177 572609560 /nfs/dbraw/zinc/60/95/60/572609560.db2.gz FIDGAGKNDHQNFH-UHFFFAOYSA-N 0 0 132.159 0.586 10 0 ACAERN C[C@]1(CCO)CCC(=O)O1 196659948 572609569 /nfs/dbraw/zinc/60/95/69/572609569.db2.gz WTHJXCAYUDGLJZ-SSDOTTSWSA-N 0 0 144.170 0.465 10 0 ACAERN Cc1cc([C@H]([NH3+])CO)ccc1C(=O)[O-] 72197735 572610354 /nfs/dbraw/zinc/61/03/54/572610354.db2.gz YMIXJCICGJIRGH-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN CC(C)C[N@H+](C)C[C@@H](O)C(=O)[O-] 308073751 572609634 /nfs/dbraw/zinc/60/96/34/572609634.db2.gz CLOAQXUOOFCUEU-SSDOTTSWSA-N 0 0 175.228 0.020 10 0 ACAERN COCOc1cc(CO)cc(CO)c1 238357602 572609638 /nfs/dbraw/zinc/60/96/38/572609638.db2.gz IXUCOAGAPXJAOQ-UHFFFAOYSA-N 0 0 198.218 0.654 10 0 ACAERN CCOC(=O)Cn1cc(CC)nn1 72155157 572609702 /nfs/dbraw/zinc/60/97/02/572609702.db2.gz LXAKQKAMISRIDO-UHFFFAOYSA-N 0 0 183.211 0.404 10 0 ACAERN Nc1nccc([C@@H]([NH3+])CC2CC2)n1 74305866 572609717 /nfs/dbraw/zinc/60/97/17/572609717.db2.gz HSSFMKLFIZBQBC-ZETCQYMHSA-N 0 0 178.239 0.859 10 0 ACAERN COCCCc1cc(N)c(=O)[nH]c1C 238358965 572609725 /nfs/dbraw/zinc/60/97/25/572609725.db2.gz VOWKVMUVAKYIAG-UHFFFAOYSA-N 0 0 196.250 0.845 10 0 ACAERN CN(CCF)CCn1cncn1 308073561 572609747 /nfs/dbraw/zinc/60/97/47/572609747.db2.gz BUFSRECSSUALQA-UHFFFAOYSA-N 0 0 172.207 0.179 10 0 ACAERN OCCSCOC1CCOCC1 308073056 572609808 /nfs/dbraw/zinc/60/98/08/572609808.db2.gz CHNSNOUATIDJJK-UHFFFAOYSA-N 0 0 192.280 0.865 10 0 ACAERN COCCOCO[C@@H](C)C(C)=O 238357624 572609821 /nfs/dbraw/zinc/60/98/21/572609821.db2.gz NLJIAAZFIXUGGB-QMMMGPOBSA-N 0 0 176.212 0.601 10 0 ACAERN Cc1nc2c(c(C(=O)[O-])n1)C[NH2+]C2 74305588 572609922 /nfs/dbraw/zinc/60/99/22/572609922.db2.gz ZGLYXNOMIIAYFA-UHFFFAOYSA-N 0 0 179.179 0.086 10 0 ACAERN CCCN(C)c1nnccc1C[NH3+] 87613978 572609941 /nfs/dbraw/zinc/60/99/41/572609941.db2.gz ZXZNMKOFFVEQSE-UHFFFAOYSA-N 0 0 180.255 0.782 10 0 ACAERN NN1CCCC[C@@H]1c1cncnc1 74305934 572609958 /nfs/dbraw/zinc/60/99/58/572609958.db2.gz XJOBFQRWKTWSGT-SECBINFHSA-N 0 0 178.239 0.877 10 0 ACAERN C[C@@H]1CN(C)[C@@H](CCC(=O)[O-])C[NH2+]1 251673402 572609966 /nfs/dbraw/zinc/60/99/66/572609966.db2.gz LTHPSNJBBDXNHZ-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN CCCOc1nnccc1C(N)=S 87614991 572609983 /nfs/dbraw/zinc/60/99/83/572609983.db2.gz ZRKWGBQRSQBLGE-UHFFFAOYSA-N 0 0 197.263 0.900 10 0 ACAERN NN[C@H](Cc1csnn1)C(F)F 308073765 572610000 /nfs/dbraw/zinc/61/00/00/572610000.db2.gz CLZXFCIAUNDGNF-SCSAIBSYSA-N 0 0 194.210 0.178 10 0 ACAERN CCONCCOC(=O)N(C)C 308072942 572610077 /nfs/dbraw/zinc/61/00/77/572610077.db2.gz BNCRQZITHVREEN-UHFFFAOYSA-N 0 0 176.216 0.226 10 0 ACAERN COCc1cc2ncc(C=O)n2[nH]1 74305598 572610178 /nfs/dbraw/zinc/61/01/78/572610178.db2.gz AVXKXRXSYSWOON-UHFFFAOYSA-N 0 0 179.179 0.621 10 0 ACAERN CNC(=S)CCN(C)C(=O)OC 238358888 572610181 /nfs/dbraw/zinc/61/01/81/572610181.db2.gz DHOCDCZXYSMFKC-UHFFFAOYSA-N 0 0 190.268 0.622 10 0 ACAERN Cc1ccc([C@H]([NH3+])CO)cc1C(=O)[O-] 72197749 572610245 /nfs/dbraw/zinc/61/02/45/572610245.db2.gz JXOCSALCYMBCNH-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN COCOc1ccc(CCO)cc1O 238358944 572610256 /nfs/dbraw/zinc/61/02/56/572610256.db2.gz AJOGPLTZPGRKQX-UHFFFAOYSA-N 0 0 198.218 0.910 10 0 ACAERN O=C1C=C[C@H](C2CC2)O1 72192114 572610273 /nfs/dbraw/zinc/61/02/73/572610273.db2.gz IUILVRCLVYVADT-ZCFIWIBFSA-N 0 0 124.139 0.878 10 0 ACAERN CO[C@H](C)C[C@@H]1COCC[C@@H]1O 234773052 572610277 /nfs/dbraw/zinc/61/02/77/572610277.db2.gz UCEIPEQLYULUOP-HLTSFMKQSA-N 0 0 174.240 0.809 10 0 ACAERN [NH3+][C@H](CO)c1ccccc1CC(=O)[O-] 72197737 572610294 /nfs/dbraw/zinc/61/02/94/572610294.db2.gz SXFFWPHJCYHIPX-SECBINFHSA-N 0 0 195.218 0.306 10 0 ACAERN COC(=O)NC[C@@H](C)C[C@@H](C)O 308072868 572610385 /nfs/dbraw/zinc/61/03/85/572610385.db2.gz BKHJMEJRMCTYFP-NKWVEPMBSA-N 0 0 175.228 0.749 10 0 ACAERN CNC(=O)[C@H](C)SCC(=O)OC 308073468 572610400 /nfs/dbraw/zinc/61/04/00/572610400.db2.gz BRUFMQVZODYRTM-YFKPBYRVSA-N 0 0 191.252 0.027 10 0 ACAERN CC1(C)[C@@H](CO)CC[C@]1(C)C(N)=O 196658444 572610410 /nfs/dbraw/zinc/61/04/10/572610410.db2.gz QVPCTDKJUKTWFN-GMSGAONNSA-N 0 0 185.267 0.907 10 0 ACAERN CC1(C)[C@H](CO)CC[C@@]1(C)C(N)=O 196658427 572610415 /nfs/dbraw/zinc/61/04/15/572610415.db2.gz QVPCTDKJUKTWFN-XVKPBYJWSA-N 0 0 185.267 0.907 10 0 ACAERN Cc1ccc([C@@H]([NH3+])CO)c(C(=O)[O-])c1 72197732 572610443 /nfs/dbraw/zinc/61/04/43/572610443.db2.gz NDUSLAOETILYNC-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN Cn1ccc(C[C@](C)(C[NH3+])C(=O)[O-])n1 236078896 572610462 /nfs/dbraw/zinc/61/04/62/572610462.db2.gz TUZGHWFLGOWUPL-SECBINFHSA-N 0 0 197.238 0.012 10 0 ACAERN Cn1cc(C[C@H](O)[C@H](O)C2CC2)cn1 236081902 572610508 /nfs/dbraw/zinc/61/05/08/572610508.db2.gz XMXKWSOBGOISRE-VHSXEESVSA-N 0 0 196.250 0.094 10 0 ACAERN CCc1[nH+]c(N)nc2c1CCN2C 74305903 572610597 /nfs/dbraw/zinc/61/05/97/572610597.db2.gz ITWHKJYPWVZYFK-UHFFFAOYSA-N 0 0 178.239 0.614 10 0 ACAERN CC[S@@](N)(=O)=N[C@H](C)C(C)(C)O 404594662 572610603 /nfs/dbraw/zinc/61/06/03/572610603.db2.gz WENCJUHADLNELX-INWYIAFRSA-N 0 0 194.300 0.507 10 0 ACAERN c1cnc2c(c1)nc1n2CCOC1 115244497 572610615 /nfs/dbraw/zinc/61/06/15/572610615.db2.gz RYMHRUOHJAPNGP-UHFFFAOYSA-N 0 0 175.191 0.962 10 0 ACAERN Cc1cc(C(=O)[O-])ccc1[C@@H]([NH3+])CO 72197746 572610627 /nfs/dbraw/zinc/61/06/27/572610627.db2.gz LGHAXKNGXMZABE-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN COP(=O)(C[C@H](O)[C@@H](C)O)OC 238357614 572610641 /nfs/dbraw/zinc/61/06/41/572610641.db2.gz URDRCKALQKTLEG-RITPCOANSA-N 0 0 198.155 0.214 10 0 ACAERN Cn1nccc1[C@@H](O)CCCO 236082577 572610644 /nfs/dbraw/zinc/61/06/44/572610644.db2.gz JIUOTLXOCXVDNC-QMMMGPOBSA-N 0 0 170.212 0.226 10 0 ACAERN Cn1ccc(C[C@H](O)CCCO)n1 236078844 572610696 /nfs/dbraw/zinc/61/06/96/572610696.db2.gz WNPBRPBHAIQJME-SECBINFHSA-N 0 0 184.239 0.096 10 0 ACAERN Cn1nccc1C[NH2+]C/C=C/C(=O)[O-] 236085101 572610721 /nfs/dbraw/zinc/61/07/21/572610721.db2.gz VBPBSOWXZVBJKA-NSCUHMNNSA-N 0 0 195.222 0.151 10 0 ACAERN CNC(=O)OCc1cc(OC)ccn1 238357836 572610728 /nfs/dbraw/zinc/61/07/28/572610728.db2.gz VXVRPFBSQJPJQI-UHFFFAOYSA-N 0 0 196.206 0.946 10 0 ACAERN COC1CC(Nc2cn[nH]c(=O)c2)C1 234774206 572610732 /nfs/dbraw/zinc/61/07/32/572610732.db2.gz YZZQCYUZEYYKFZ-UHFFFAOYSA-N 0 0 195.222 0.359 10 0 ACAERN CC[C@H](C)[C@@H]1CNC(=O)CC1=O 140850780 572610773 /nfs/dbraw/zinc/61/07/73/572610773.db2.gz IYVKFHWGAIHDSK-BQBZGAKWSA-N 0 0 169.224 0.738 10 0 ACAERN Cc1nc(N)c2c(n1)CCCN2C 74305924 572610775 /nfs/dbraw/zinc/61/07/75/572610775.db2.gz BQDINGXHNWGCHK-UHFFFAOYSA-N 0 0 178.239 0.750 10 0 ACAERN Cc1ccc([C@H]([NH3+])CO)c(C(=O)[O-])c1 72197731 572610830 /nfs/dbraw/zinc/61/08/30/572610830.db2.gz NDUSLAOETILYNC-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN Cn1ccc([C@@H](O)CCCO)n1 236080665 572610880 /nfs/dbraw/zinc/61/08/80/572610880.db2.gz HFFUZDFGSXAHHZ-QMMMGPOBSA-N 0 0 170.212 0.226 10 0 ACAERN CC(C)(C)[S@@](N)(=O)=NCCO 404593424 572610934 /nfs/dbraw/zinc/61/09/34/572610934.db2.gz URQHJVMMMDFFCR-NSHDSACASA-N 0 0 180.273 0.119 10 0 ACAERN CN(C)/C=C1/CCCOC1=O 205680131 572610979 /nfs/dbraw/zinc/61/09/79/572610979.db2.gz KRDGKADDJMMJDC-SREVYHEPSA-N 0 0 155.197 0.769 10 0 ACAERN O=C1C[C@H](Cc2ccccc2)NN1 197896027 572610999 /nfs/dbraw/zinc/61/09/99/572610999.db2.gz AMZNYPZLRUNSMO-VIFPVBQESA-N 0 0 176.219 0.622 10 0 ACAERN Cc1cc([C@@H]([NH3+])CO)ccc1C(=O)[O-] 72197736 572611005 /nfs/dbraw/zinc/61/10/05/572611005.db2.gz YMIXJCICGJIRGH-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN [NH3+][C@H](CO)c1cccc(CC(=O)[O-])c1 72197747 572611027 /nfs/dbraw/zinc/61/10/27/572611027.db2.gz ZCDBPQVFJOASEZ-SECBINFHSA-N 0 0 195.218 0.306 10 0 ACAERN CCN(c1nnccc1C[NH3+])C1CC1 87613969 572611082 /nfs/dbraw/zinc/61/10/82/572611082.db2.gz WAZXGSIMBJROOY-UHFFFAOYSA-N 0 0 192.266 0.924 10 0 ACAERN Cn1ccc(C[NH2+]C/C=C/C(=O)[O-])n1 236077354 572611088 /nfs/dbraw/zinc/61/10/88/572611088.db2.gz NFKXCJSLETUGDV-NSCUHMNNSA-N 0 0 195.222 0.151 10 0 ACAERN C[C@H](O)c1cccc(CO)n1 140823278 572611097 /nfs/dbraw/zinc/61/10/97/572611097.db2.gz QDFCDMRUSOLMEU-LURJTMIESA-N 0 0 153.181 0.627 10 0 ACAERN COCCOCOC[C@H](C)O 238357442 572611109 /nfs/dbraw/zinc/61/11/09/572611109.db2.gz GIQUXESTGRRPOX-ZETCQYMHSA-N 0 0 164.201 0.004 10 0 ACAERN CO[C@H]1CCC[C@@]2(CC(=O)NC2=O)C1 234774010 572611136 /nfs/dbraw/zinc/61/11/36/572611136.db2.gz RMWHPQRVJVOTNW-XVKPBYJWSA-N 0 0 197.234 0.608 10 0 ACAERN COCCOCOC/C=C/CO 238357507 572611142 /nfs/dbraw/zinc/61/11/42/572611142.db2.gz GURBYSPTMOSLEN-NSCUHMNNSA-N 0 0 176.212 0.172 10 0 ACAERN CC[C@H](C)[C@H]1CNC(=O)CC1=O 140851143 572611158 /nfs/dbraw/zinc/61/11/58/572611158.db2.gz IYVKFHWGAIHDSK-NKWVEPMBSA-N 0 0 169.224 0.738 10 0 ACAERN Cc1cccc(C(=O)[O-])c1[C@@H]([NH3+])CO 72197742 572611159 /nfs/dbraw/zinc/61/11/59/572611159.db2.gz KRHOIJUSXVDWRZ-QMMMGPOBSA-N 0 0 195.218 0.685 10 0 ACAERN COC[C@H](O)C1(O)CCC(C)CC1 234774264 572611223 /nfs/dbraw/zinc/61/12/23/572611223.db2.gz SAMPUKFEWJQYEJ-KYHHOPLUSA-N 0 0 188.267 0.935 10 0 ACAERN Cn1nccc1CCC(=O)CCCO 236077828 572611270 /nfs/dbraw/zinc/61/12/70/572611270.db2.gz OYXACRHGKHCMAK-UHFFFAOYSA-N 0 0 196.250 0.694 10 0 ACAERN COP(=O)(OC)C1(NC=O)CC1 238359022 572611295 /nfs/dbraw/zinc/61/12/95/572611295.db2.gz CTCLVEBBONEHOI-UHFFFAOYSA-N 0 0 193.139 0.708 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1[C@H]([NH3+])CO 72197733 572611739 /nfs/dbraw/zinc/61/17/39/572611739.db2.gz ZZVUKUAZEMMDKP-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN COCOc1cc(CO)ccc1C=O 238357636 572611344 /nfs/dbraw/zinc/61/13/44/572611344.db2.gz LBVMPBUIBNADPB-UHFFFAOYSA-N 0 0 196.202 0.974 10 0 ACAERN C=CS(=O)(=O)N(CC)CCOC 308073778 572611398 /nfs/dbraw/zinc/61/13/98/572611398.db2.gz CMRIJSHQYZWSLK-UHFFFAOYSA-N 0 0 193.268 0.428 10 0 ACAERN [NH3+][C@H](CO)c1ccc(CC(=O)[O-])cc1 72197739 572611447 /nfs/dbraw/zinc/61/14/47/572611447.db2.gz USVPDOSXEDUBJN-SECBINFHSA-N 0 0 195.218 0.306 10 0 ACAERN O=C1C=C[C@H](O)[C@@]2(CCCCO2)O1 140869362 572611509 /nfs/dbraw/zinc/61/15/09/572611509.db2.gz VZOIPNRPOHLCGP-IONNQARKSA-N 0 0 184.191 0.357 10 0 ACAERN [NH3+][C@@H](CO)c1cccc(CC(=O)[O-])c1 72197748 572611540 /nfs/dbraw/zinc/61/15/40/572611540.db2.gz ZCDBPQVFJOASEZ-VIFPVBQESA-N 0 0 195.218 0.306 10 0 ACAERN COC(=O)c1cc(=O)n(C)s1 140836111 572611788 /nfs/dbraw/zinc/61/17/88/572611788.db2.gz XWSAIQMKNIMZMH-UHFFFAOYSA-N 0 0 173.193 0.233 10 0 ACAERN Cn1nccc1CC[C@H](O)C(C)(C)O 236077380 572611694 /nfs/dbraw/zinc/61/16/94/572611694.db2.gz BJLZBJJMPZMCRD-VIFPVBQESA-N 0 0 198.266 0.485 10 0 ACAERN CC[C@@H](C)[C@H]1CNC(=O)CC1=O 140850972 572611722 /nfs/dbraw/zinc/61/17/22/572611722.db2.gz IYVKFHWGAIHDSK-RNFRBKRXSA-N 0 0 169.224 0.738 10 0 ACAERN Cc1ccc(-c2nc(N)cc(=O)[nH]2)o1 140878972 572611791 /nfs/dbraw/zinc/61/17/91/572611791.db2.gz UHUHZFNEOJNDJV-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN COC[C@H](O)c1c(C)ccnc1N 69942107 572611987 /nfs/dbraw/zinc/61/19/87/572611987.db2.gz ARSCRGIZZQLUON-ZETCQYMHSA-N 0 0 182.223 0.652 10 0 ACAERN Cc1cc(-n2nnc(N)c2C)[nH]n1 74306250 572612004 /nfs/dbraw/zinc/61/20/04/572612004.db2.gz NAPUURBPZPZFFX-UHFFFAOYSA-N 0 0 178.199 0.189 10 0 ACAERN [NH3+][C@@H](CO)c1ccccc1CC(=O)[O-] 72197738 572612018 /nfs/dbraw/zinc/61/20/18/572612018.db2.gz SXFFWPHJCYHIPX-VIFPVBQESA-N 0 0 195.218 0.306 10 0 ACAERN Cc1cc(-c2oncc2N)n(C)n1 74306378 572612024 /nfs/dbraw/zinc/61/20/24/572612024.db2.gz WEXXMWYXYFBKCP-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1c(-c2n[nH]cc2N)cnn1C 74307250 572612063 /nfs/dbraw/zinc/61/20/63/572612063.db2.gz LPJVKPQNIRQNNF-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN O=C(Cc1ccc[nH]1)NCCF 308075036 572612040 /nfs/dbraw/zinc/61/20/40/572612040.db2.gz FAIQHCLJUPZSQZ-UHFFFAOYSA-N 0 0 170.187 0.643 10 0 ACAERN Cc1c(C(=O)[O-])cccc1[C@H]([NH3+])CO 72197743 572612082 /nfs/dbraw/zinc/61/20/82/572612082.db2.gz ZGZLQKIMPGEZGX-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN CO[C@@H](CO)C(F)(F)F 140874846 572612123 /nfs/dbraw/zinc/61/21/23/572612123.db2.gz UQHVXDLHUMUPIW-VKHMYHEASA-N 0 0 144.092 0.556 10 0 ACAERN COC[C@](C)(O)c1cc(C)cnc1N 69942771 572612352 /nfs/dbraw/zinc/61/23/52/572612352.db2.gz TYTRPEMVGYIUJX-JTQLQIEISA-N 0 0 196.250 0.826 10 0 ACAERN Nc1ccccc1Cc1c[nH]c(=O)[nH]1 140866514 572612362 /nfs/dbraw/zinc/61/23/62/572612362.db2.gz XAGXPYNDZFYBEJ-UHFFFAOYSA-N 0 0 189.218 0.876 10 0 ACAERN Cc1cc(-c2n[nH]cc2N)nn1C 74307244 572612380 /nfs/dbraw/zinc/61/23/80/572612380.db2.gz YTJXJYCILINUCI-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN Cc1cnc(N)c([C@]2(O)CCOC2)c1 69942782 572612427 /nfs/dbraw/zinc/61/24/27/572612427.db2.gz UFLIOAUDEFLJBW-JTQLQIEISA-N 0 0 194.234 0.580 10 0 ACAERN Cc1cc(-c2nonc2N)n(C)c1 74306446 572612485 /nfs/dbraw/zinc/61/24/85/572612485.db2.gz NNLCOUGLBAXUOM-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1ccc([C@@H]([NH3+])CO)cc1C(=O)[O-] 72197750 572612487 /nfs/dbraw/zinc/61/24/87/572612487.db2.gz JXOCSALCYMBCNH-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN Cc1nc(C=O)c2c(n1)COCC2 74306565 572612536 /nfs/dbraw/zinc/61/25/36/572612536.db2.gz BFGQCEZKFDMEJQ-UHFFFAOYSA-N 0 0 178.191 0.670 10 0 ACAERN COP(=O)(C[C@H](C)C(N)=O)OC 238357449 572612555 /nfs/dbraw/zinc/61/25/55/572612555.db2.gz XMHCHCAKHCZBHU-YFKPBYRVSA-N 0 0 195.155 0.594 10 0 ACAERN Cc1nc(-c2cc(C=O)no2)n[nH]1 74306672 572612559 /nfs/dbraw/zinc/61/25/59/572612559.db2.gz VXEFVDDYUDRZCJ-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN Cc1[nH][nH]c2cc(C(=O)CN)nc1-2 74306266 572612566 /nfs/dbraw/zinc/61/25/66/572612566.db2.gz QWZNRICESLWUQN-UHFFFAOYSA-N 0 0 178.195 0.341 10 0 ACAERN OCc1nc2n(n1)CCCC2 140854250 572612571 /nfs/dbraw/zinc/61/25/71/572612571.db2.gz YCNIGKMMWGNWFZ-UHFFFAOYSA-N 0 0 153.185 0.107 10 0 ACAERN Cn1cc(CCC[C@H](O)C2CC2)nn1 236080532 572612454 /nfs/dbraw/zinc/61/24/54/572612454.db2.gz HJJONTWHVMXVOZ-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN COC(=O)Cc1ccc(CO)n1C 115293474 572617151 /nfs/dbraw/zinc/61/71/51/572617151.db2.gz CABZVNMOLJURBU-UHFFFAOYSA-N 0 0 183.207 0.233 10 0 ACAERN C[C@H](O)C[C@@H]1C(=O)CN(C)CC[C@H]1C 251699355 572612576 /nfs/dbraw/zinc/61/25/76/572612576.db2.gz NXRKOLBMBXOYBU-UTLUCORTSA-N 0 0 199.294 0.914 10 0 ACAERN C[C@@H](O)C[C@H]1CC[C@@H]([C@H](C)CO)O1 115234259 572612593 /nfs/dbraw/zinc/61/25/93/572612593.db2.gz VTSWCZPMQRWPEL-KYXWUPHJSA-N 0 0 188.267 0.933 10 0 ACAERN Cc1c(C(=O)[O-])cccc1[C@@H]([NH3+])CO 72197744 572612594 /nfs/dbraw/zinc/61/25/94/572612594.db2.gz ZGZLQKIMPGEZGX-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN Cc1cc(-n2cnc(N)c2)nn1C 74307238 572612606 /nfs/dbraw/zinc/61/26/06/572612606.db2.gz GPGVTXZZXDQMDS-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN N[C@@H]1Cn2nc(C3CC3)cc2C1=O 74307320 572612613 /nfs/dbraw/zinc/61/26/13/572612613.db2.gz IWAMKOILOYJKNM-ZCFIWIBFSA-N 0 0 177.207 0.284 10 0 ACAERN Cn1cc(N)c(NCCCCO)n1 236082252 572612629 /nfs/dbraw/zinc/61/26/29/572612629.db2.gz PCDWTZAOAGLCJA-UHFFFAOYSA-N 0 0 184.243 0.187 10 0 ACAERN COC(=O)C[C@H]1C[C@@H]1C(C)=O 140831346 572612632 /nfs/dbraw/zinc/61/26/32/572612632.db2.gz XPXUHZWUJJVCII-RNFRBKRXSA-N 0 0 156.181 0.775 10 0 ACAERN COC[C@@H](O)c1c(C)ccnc1N 69942106 572612641 /nfs/dbraw/zinc/61/26/41/572612641.db2.gz ARSCRGIZZQLUON-SSDOTTSWSA-N 0 0 182.223 0.652 10 0 ACAERN CC[C@H](O)Cc1ccnc(N)c1 69941954 572613127 /nfs/dbraw/zinc/61/31/27/572613127.db2.gz AKJLAEGWRYTCCS-QMMMGPOBSA-N 0 0 166.224 0.977 10 0 ACAERN O=Cc1cc(C2CCC2)nc(=O)[nH]1 74306492 572612644 /nfs/dbraw/zinc/61/26/44/572612644.db2.gz KIXWXOUYSWJSPX-UHFFFAOYSA-N 0 0 178.191 0.850 10 0 ACAERN Cc1cc(Cc2n[nH]cc2N)no1 74306389 572612665 /nfs/dbraw/zinc/61/26/65/572612665.db2.gz INRCAPGOQDTGDW-UHFFFAOYSA-N 0 0 178.195 0.879 10 0 ACAERN Cn1[nH]cc2cc(C(=O)CN)nc1-2 74306271 572612697 /nfs/dbraw/zinc/61/26/97/572612697.db2.gz NHWNLLMFACHPFP-UHFFFAOYSA-N 0 0 178.195 0.043 10 0 ACAERN Cn1nccc1CCC(=O)C(C)(C)O 236077543 572612703 /nfs/dbraw/zinc/61/27/03/572612703.db2.gz WMTFDTKODZEXOT-UHFFFAOYSA-N 0 0 196.250 0.693 10 0 ACAERN Cc1nn(C)cc1-c1oncc1N 74306409 572612720 /nfs/dbraw/zinc/61/27/20/572612720.db2.gz LATZGLDLLRJHAM-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1ccnn1Cc1nc(N)c[nH]1 74307281 572612723 /nfs/dbraw/zinc/61/27/23/572612723.db2.gz VHGXWCWLAOJUIX-UHFFFAOYSA-N 0 0 177.211 0.545 10 0 ACAERN Cc1cc(-n2cc(N)nc2C)[nH]n1 74307241 572612753 /nfs/dbraw/zinc/61/27/53/572612753.db2.gz UPVBIYXOIAVBIW-UHFFFAOYSA-N 0 0 177.211 0.794 10 0 ACAERN COC[C@@H](O)c1cc(C)cnc1N 69942944 572612755 /nfs/dbraw/zinc/61/27/55/572612755.db2.gz UQDRRDPLHOLJEN-MRVPVSSYSA-N 0 0 182.223 0.652 10 0 ACAERN Cn1ccc(C[C@@H](O)CCCO)n1 236078529 572612804 /nfs/dbraw/zinc/61/28/04/572612804.db2.gz WNPBRPBHAIQJME-VIFPVBQESA-N 0 0 184.239 0.096 10 0 ACAERN Cc1coc(Cc2n[nH]cc2N)n1 74306394 572612817 /nfs/dbraw/zinc/61/28/17/572612817.db2.gz DDIRTDJKMJFMHH-UHFFFAOYSA-N 0 0 178.195 0.879 10 0 ACAERN COc1ccc(N(C)C(=O)C=O)cc1 238361003 572613116 /nfs/dbraw/zinc/61/31/16/572613116.db2.gz SUOXSXPFLSVZLZ-UHFFFAOYSA-N 0 0 193.202 0.857 10 0 ACAERN Nc1cc(C[C@H](O)C2CC2)ccn1 69941907 572613186 /nfs/dbraw/zinc/61/31/86/572613186.db2.gz PSDHNEPXAQVKBF-VIFPVBQESA-N 0 0 178.235 0.977 10 0 ACAERN OCc1nc(-c2ccoc2)no1 69947335 572613227 /nfs/dbraw/zinc/61/32/27/572613227.db2.gz KKPZFKPUCSIQLM-UHFFFAOYSA-N 0 0 166.136 0.822 10 0 ACAERN CCN(CC)C(=O)C(F)(F)CN 308075182 572613237 /nfs/dbraw/zinc/61/32/37/572613237.db2.gz DDNRCZZFYBVDNY-UHFFFAOYSA-N 0 0 180.198 0.449 10 0 ACAERN Cc1n[nH]c(C)c1-c1n[nH]cc1N 74307233 572613240 /nfs/dbraw/zinc/61/32/40/572613240.db2.gz CIUNDCGGHWJUIE-UHFFFAOYSA-N 0 0 177.211 0.999 10 0 ACAERN Cc1cc(-n2cnc(N)c2)n(C)n1 74307235 572613243 /nfs/dbraw/zinc/61/32/43/572613243.db2.gz KGGHQNFROXLMMV-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN CC[C@H]([NH2+]CCC(F)F)C(N)=O 308074981 572613245 /nfs/dbraw/zinc/61/32/45/572613245.db2.gz CNEVRMGGAREPOG-YFKPBYRVSA-N 0 0 180.198 0.495 10 0 ACAERN C[NH2+][C@@H](CO)c1cc(CO)ccc1C 238359209 572613274 /nfs/dbraw/zinc/61/32/74/572613274.db2.gz NLEQTMXBOQZBRG-NSHDSACASA-N 0 0 195.262 0.740 10 0 ACAERN Cn1cnc(C(=O)OCCF)c1 308074931 572613292 /nfs/dbraw/zinc/61/32/92/572613292.db2.gz CMCJHMCHVQHQQS-UHFFFAOYSA-N 0 0 172.159 0.546 10 0 ACAERN CSCC[C@@H](O)[C@@H]1CNC(=O)C1 238360939 572613308 /nfs/dbraw/zinc/61/33/08/572613308.db2.gz ZVLROSXYDLIASJ-NKWVEPMBSA-N 0 0 189.280 0.237 10 0 ACAERN Cc1cc(-c2nonc2N)cn1C 74306443 572613309 /nfs/dbraw/zinc/61/33/09/572613309.db2.gz FLPOLOPBYRMERT-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cn1cnc(CNCCCCCO)n1 236088133 572613339 /nfs/dbraw/zinc/61/33/39/572613339.db2.gz JVZFYOGEXGEMEI-UHFFFAOYSA-N 0 0 198.270 0.067 10 0 ACAERN Cc1cnc([C@H]2CC[C@H](CO)O2)n1C 713419156 572613353 /nfs/dbraw/zinc/61/33/53/572613353.db2.gz CLHGLMHFSJIPCE-RKDXNWHRSA-N 0 0 196.250 0.941 10 0 ACAERN Cn1c(C(=O)CN)cc2n[nH]cc21 74306269 572613367 /nfs/dbraw/zinc/61/33/67/572613367.db2.gz NTQKLMFKWACVHN-UHFFFAOYSA-N 0 0 178.195 0.043 10 0 ACAERN COCCOCO[C@H](C)C(C)=O 238357973 572613376 /nfs/dbraw/zinc/61/33/76/572613376.db2.gz NLJIAAZFIXUGGB-MRVPVSSYSA-N 0 0 176.212 0.601 10 0 ACAERN N[C@H](Cc1c[nH]cn1)c1ncco1 74306313 572614087 /nfs/dbraw/zinc/61/40/87/572614087.db2.gz MMHKMSYKPAVOQB-SSDOTTSWSA-N 0 0 178.195 0.640 10 0 ACAERN Nc1ccc2c(c1O)OCC2=O 714112036 572613416 /nfs/dbraw/zinc/61/34/16/572613416.db2.gz IPHYTFSSYFRHSQ-UHFFFAOYSA-N 0 0 165.148 0.550 10 0 ACAERN Cc1ccn(Cc2nc(N)c[nH]2)n1 74307315 572613445 /nfs/dbraw/zinc/61/34/45/572613445.db2.gz FBGXBRVPPBHBPM-UHFFFAOYSA-N 0 0 177.211 0.545 10 0 ACAERN Cn1cnc(CNCC(F)F)n1 236087796 572613451 /nfs/dbraw/zinc/61/34/51/572613451.db2.gz CTUKECYFVAZROF-UHFFFAOYSA-N 0 0 176.170 0.170 10 0 ACAERN CC1(C)CN(CCO)C(=O)O1 166130972 572613458 /nfs/dbraw/zinc/61/34/58/572613458.db2.gz ZKBBQNQGOPQKHG-UHFFFAOYSA-N 0 0 159.185 0.210 10 0 ACAERN C[C@H](O)C[C@H]1C(=O)CN(C)CC[C@H]1C 251699348 572613527 /nfs/dbraw/zinc/61/35/27/572613527.db2.gz NXRKOLBMBXOYBU-KXUCPTDWSA-N 0 0 199.294 0.914 10 0 ACAERN Cc1cnnc2c1NC(=O)CCN2 74306333 572613567 /nfs/dbraw/zinc/61/35/67/572613567.db2.gz QXPGOVZPTPZSSZ-UHFFFAOYSA-N 0 0 178.195 0.539 10 0 ACAERN Cc1nccn1Cc1nc(N)c[nH]1 74307255 572613670 /nfs/dbraw/zinc/61/36/70/572613670.db2.gz URFIBXMLWSKTLO-UHFFFAOYSA-N 0 0 177.211 0.545 10 0 ACAERN Cc1ncc(-c2oncc2N)n1C 74306376 572613741 /nfs/dbraw/zinc/61/37/41/572613741.db2.gz LINPMOWREFDIQF-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1nc(-c2cn(N)cn2)oc1C 74306425 572613760 /nfs/dbraw/zinc/61/37/60/572613760.db2.gz RJAYANABEQJEFF-UHFFFAOYSA-N 0 0 178.195 0.869 10 0 ACAERN Cc1[nH]c(Cn2cccn2)nc1N 74307280 572613784 /nfs/dbraw/zinc/61/37/84/572613784.db2.gz LCEXUPVGZXMRSU-UHFFFAOYSA-N 0 0 177.211 0.545 10 0 ACAERN N[C@@H](Cc1c[nH]cn1)c1ncco1 74306315 572613825 /nfs/dbraw/zinc/61/38/25/572613825.db2.gz MMHKMSYKPAVOQB-ZETCQYMHSA-N 0 0 178.195 0.640 10 0 ACAERN COC(=O)C/C(C)=C\CO 115280796 572613830 /nfs/dbraw/zinc/61/38/30/572613830.db2.gz MUXOPDBYKTWZJP-UTCJRWHESA-N 0 0 144.170 0.488 10 0 ACAERN Cn1cnc(C([O-])=CC(=O)C2CC2)c1 236090181 572614076 /nfs/dbraw/zinc/61/40/76/572614076.db2.gz ZPYHDNGXFRVKNF-UHFFFAOYSA-N 0 0 192.218 0.972 10 0 ACAERN Cc1nn(C)nc1-c1cc(N)c[nH]1 74307302 572613993 /nfs/dbraw/zinc/61/39/93/572613993.db2.gz WMMVOXRNJHXVLN-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN COC(=O)C(=O)[C@@H](N)CC(C)C 238359177 572613994 /nfs/dbraw/zinc/61/39/94/572613994.db2.gz HFUXDWUIXZRZNT-LURJTMIESA-N 0 0 173.212 0.102 10 0 ACAERN Cc1n[nH]c(C)c1-n1cnc(N)c1 74307240 572614029 /nfs/dbraw/zinc/61/40/29/572614029.db2.gz CYGRYBUOAOJDDB-UHFFFAOYSA-N 0 0 177.211 0.794 10 0 ACAERN COC/C=C/[C@H](C)NC(=O)OC 238358092 572614067 /nfs/dbraw/zinc/61/40/67/572614067.db2.gz IAZNQFXTWGBKKE-KPJROHGDSA-N 0 0 173.212 0.934 10 0 ACAERN Cc1cc(C)n(-c2[nH]cnc2N)n1 74307284 572614132 /nfs/dbraw/zinc/61/41/32/572614132.db2.gz MGQUGPUVYBOUEA-UHFFFAOYSA-N 0 0 177.211 0.794 10 0 ACAERN CNc1nnc(-c2cncn2C)n1C 234501760 572614137 /nfs/dbraw/zinc/61/41/37/572614137.db2.gz GEENLZWBGLLGOO-UHFFFAOYSA-N 0 0 192.226 0.257 10 0 ACAERN COC(=O)[C@H](NN(C)C)C1CC1 234576036 572614141 /nfs/dbraw/zinc/61/41/41/572614141.db2.gz IBVGNVNWNBEFDD-SSDOTTSWSA-N 0 0 172.228 0.004 10 0 ACAERN CC[C@@H]([NH3+])C1(C(=O)[O-])CC1 115366041 572614170 /nfs/dbraw/zinc/61/41/70/572614170.db2.gz QDEHZTGVEKUTLO-RXMQYKEDSA-N 0 0 143.186 0.589 10 0 ACAERN Nc1cc2oc(C=O)nc2cc1O 74306704 572614176 /nfs/dbraw/zinc/61/41/76/572614176.db2.gz CEGCBXGDJITLLT-UHFFFAOYSA-N 0 0 178.147 0.928 10 0 ACAERN Nc1cc(C[C@@H](O)C2CC2)ccn1 69941909 572614194 /nfs/dbraw/zinc/61/41/94/572614194.db2.gz PSDHNEPXAQVKBF-SECBINFHSA-N 0 0 178.235 0.977 10 0 ACAERN Cn1ccc(CC(=O)[C@H](O)C2CC2)n1 236088317 572614204 /nfs/dbraw/zinc/61/42/04/572614204.db2.gz BKDCTSDRYMJGHV-SNVBAGLBSA-N 0 0 194.234 0.303 10 0 ACAERN CSCC[C@@H](O)[C@H]1CNC(=O)C1 238361016 572614206 /nfs/dbraw/zinc/61/42/06/572614206.db2.gz ZVLROSXYDLIASJ-RNFRBKRXSA-N 0 0 189.280 0.237 10 0 ACAERN Cc1cnc(Cc2n[nH]cc2N)o1 74306398 572614251 /nfs/dbraw/zinc/61/42/51/572614251.db2.gz RVEKXFHGANQXIF-UHFFFAOYSA-N 0 0 178.195 0.879 10 0 ACAERN Cn1cnc(CNCC(F)(F)F)n1 236087781 572614269 /nfs/dbraw/zinc/61/42/69/572614269.db2.gz KNJJQELAGUYTHI-UHFFFAOYSA-N 0 0 194.160 0.467 10 0 ACAERN Nc1ncccc1C[C@@]1(O)CCOC1 69943844 572614291 /nfs/dbraw/zinc/61/42/91/572614291.db2.gz YHLYEWBWBFTGGD-JTQLQIEISA-N 0 0 194.234 0.358 10 0 ACAERN Cc1cc(-c2cnc(CN)o2)n[nH]1 74306352 572614294 /nfs/dbraw/zinc/61/42/94/572614294.db2.gz WZRVNWMKFJVOCO-UHFFFAOYSA-N 0 0 178.195 0.832 10 0 ACAERN O=C1CC=C2CCC(=O)N12 115362067 572614348 /nfs/dbraw/zinc/61/43/48/572614348.db2.gz UVZCQQXOGJBEFH-UHFFFAOYSA-N 0 0 137.138 0.423 10 0 ACAERN Cn1ccnc1C[NH2+]C/C=C/C(=O)[O-] 236084427 572614371 /nfs/dbraw/zinc/61/43/71/572614371.db2.gz LQWSDDOMUUAXMA-NSCUHMNNSA-N 0 0 195.222 0.151 10 0 ACAERN CCON(C)C(=O)c1c[nH]cn1 308074958 572614377 /nfs/dbraw/zinc/61/43/77/572614377.db2.gz CMYHBAMLTQYOPI-UHFFFAOYSA-N 0 0 169.184 0.433 10 0 ACAERN COC[C@H](O)c1cc(C)cnc1N 69942945 572614394 /nfs/dbraw/zinc/61/43/94/572614394.db2.gz UQDRRDPLHOLJEN-QMMMGPOBSA-N 0 0 182.223 0.652 10 0 ACAERN Cc1n[nH]cc1-n1nnc(N)c1C 74306244 572614395 /nfs/dbraw/zinc/61/43/95/572614395.db2.gz HZVBHZLXKRGMBK-UHFFFAOYSA-N 0 0 178.199 0.189 10 0 ACAERN O=Cc1c(C2CC2)nc2n1CCO2 74306607 572614414 /nfs/dbraw/zinc/61/44/14/572614414.db2.gz JAJNCXUUBNELCK-UHFFFAOYSA-N 0 0 178.191 0.965 10 0 ACAERN COC(=O)[C@H](O)Cn1c(C)ccc1C 234575384 572614455 /nfs/dbraw/zinc/61/44/55/572614455.db2.gz AENLBLJNLOTCRN-SECBINFHSA-N 0 0 197.234 0.639 10 0 ACAERN O=CC(=O)Nc1ccc[nH]1 115294652 572617610 /nfs/dbraw/zinc/61/76/10/572617610.db2.gz ZGBNUXQDSJSKJQ-UHFFFAOYSA-N 0 0 138.126 0.152 10 0 ACAERN C[C@H](O)C[C@H]1C(=O)CN(C)CC[C@@H]1C 251699353 572614557 /nfs/dbraw/zinc/61/45/57/572614557.db2.gz NXRKOLBMBXOYBU-LPEHRKFASA-N 0 0 199.294 0.914 10 0 ACAERN CC1(c2cnc(CO)o2)OCCO1 115377099 572614579 /nfs/dbraw/zinc/61/45/79/572614579.db2.gz JYFHFHGLWKFHJI-UHFFFAOYSA-N 0 0 185.179 0.386 10 0 ACAERN Cc1[nH]nc(-c2n[nH]cc2N)c1C 74307248 572614614 /nfs/dbraw/zinc/61/46/14/572614614.db2.gz YARDGHGXOWOKHC-UHFFFAOYSA-N 0 0 177.211 0.999 10 0 ACAERN Cc1cn(C)nc1-c1n[nH]cc1N 74307246 572614743 /nfs/dbraw/zinc/61/47/43/572614743.db2.gz QQBUTTOCGVBSFB-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN Cc1cc(Cc2oncc2N)n[nH]1 74306405 572614759 /nfs/dbraw/zinc/61/47/59/572614759.db2.gz HHHSXSZUUVBVCU-UHFFFAOYSA-N 0 0 178.195 0.879 10 0 ACAERN O=C1CCCC(=O)N1 72231386 572614812 /nfs/dbraw/zinc/61/48/12/572614812.db2.gz DPIFZCKORVTVNQ-UHFFFAOYSA-N 0 0 113.116 0.296 10 0 ACAERN C[NH2+][C@@H](CO)c1cc(CO)ccc1F 238359223 572614852 /nfs/dbraw/zinc/61/48/52/572614852.db2.gz HGYYNYHYMSPCLU-JTQLQIEISA-N 0 0 199.225 0.571 10 0 ACAERN COCC(=O)c1cc(C)cnc1N 69942917 572614890 /nfs/dbraw/zinc/61/48/90/572614890.db2.gz SNZNMZZQGOFKTO-UHFFFAOYSA-N 0 0 180.207 0.801 10 0 ACAERN Cc1cnc([C@H]2CC[C@@H](CO)O2)n1C 713419150 572614924 /nfs/dbraw/zinc/61/49/24/572614924.db2.gz CLHGLMHFSJIPCE-DTWKUNHWSA-N 0 0 196.250 0.941 10 0 ACAERN Cc1nc(N)cn1-c1ccnn1C 74307243 572614947 /nfs/dbraw/zinc/61/49/47/572614947.db2.gz NJLXJUFUAJBOOY-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN COC(=O)CCn1cncc1C=O 238360888 572614950 /nfs/dbraw/zinc/61/49/50/572614950.db2.gz PGPKTTNCCONVRK-UHFFFAOYSA-N 0 0 182.179 0.259 10 0 ACAERN CCOC(=O)/C(C)=C\[C@@H]1CC(=O)N1 308075586 572615020 /nfs/dbraw/zinc/61/50/20/572615020.db2.gz KPUWORSEOHZRDL-FXXDRWHHSA-N 0 0 183.207 0.384 10 0 ACAERN COCOc1cnc(OC)c(C=O)c1 238360848 572614987 /nfs/dbraw/zinc/61/49/87/572614987.db2.gz GHRXSVNABFIUSX-UHFFFAOYSA-N 0 0 197.190 0.885 10 0 ACAERN Cc1n[nH]c(C)c1-n1cc(N)nn1 74306256 572615002 /nfs/dbraw/zinc/61/50/02/572615002.db2.gz WQAWZFOPNYFRJX-UHFFFAOYSA-N 0 0 178.199 0.189 10 0 ACAERN N[C@H]1Cn2nc(C3CC3)cc2C1=O 74307322 572615013 /nfs/dbraw/zinc/61/50/13/572615013.db2.gz IWAMKOILOYJKNM-LURJTMIESA-N 0 0 177.207 0.284 10 0 ACAERN Cc1cc(-c2oncc2N)nn1C 74306404 572615102 /nfs/dbraw/zinc/61/51/02/572615102.db2.gz KARRTARADXFZNO-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN CCOC(=O)C(O)=C1C[C@@H](C)CC1=O 115341523 572615144 /nfs/dbraw/zinc/61/51/44/572615144.db2.gz LNUFNMLBFFJKNF-RQJHMYQMSA-N 0 0 198.218 0.734 10 0 ACAERN C[C@H](O)C[C@@H]1C(=O)CN(C)CC[C@@H]1C 251699343 572615185 /nfs/dbraw/zinc/61/51/85/572615185.db2.gz NXRKOLBMBXOYBU-GUBZILKMSA-N 0 0 199.294 0.914 10 0 ACAERN Nc1ncccc1C[C@]1(O)CCOC1 69943843 572615200 /nfs/dbraw/zinc/61/52/00/572615200.db2.gz YHLYEWBWBFTGGD-SNVBAGLBSA-N 0 0 194.234 0.358 10 0 ACAERN Cn1ccc(C[C@H](O)[C@@H](O)C2CC2)n1 236089485 572615514 /nfs/dbraw/zinc/61/55/14/572615514.db2.gz VGOGDNKQAMQCSG-UWVGGRQHSA-N 0 0 196.250 0.094 10 0 ACAERN COc1ccc(O)c2c1OCC2=O 714110597 572615515 /nfs/dbraw/zinc/61/55/15/572615515.db2.gz YBLIVLBARFMDKP-UHFFFAOYSA-N 0 0 180.159 0.976 10 0 ACAERN COC(=O)[C@@H](C)Nc1nncs1 69965849 572617502 /nfs/dbraw/zinc/61/75/02/572617502.db2.gz CELMYEAYXZIDSO-SCSAIBSYSA-N 0 0 187.224 0.512 10 0 ACAERN Cc1cnc(N)c([C@@]2(O)CCOC2)c1 69942783 572615700 /nfs/dbraw/zinc/61/57/00/572615700.db2.gz UFLIOAUDEFLJBW-SNVBAGLBSA-N 0 0 194.234 0.580 10 0 ACAERN COC(=O)[C@@H](O)Cn1cccc1 234575342 572615716 /nfs/dbraw/zinc/61/57/16/572615716.db2.gz SDRNOPYXSFUQNY-ZETCQYMHSA-N 0 0 169.180 0.022 10 0 ACAERN Cn1cccc1C(=O)OCCO 308074983 572615753 /nfs/dbraw/zinc/61/57/53/572615753.db2.gz DYBADCVMCBZYBN-UHFFFAOYSA-N 0 0 169.180 0.174 10 0 ACAERN CNC(=O)OCc1cccc(CO)n1 238358122 572615831 /nfs/dbraw/zinc/61/58/31/572615831.db2.gz BDNHYELZWAAYDG-UHFFFAOYSA-N 0 0 196.206 0.430 10 0 ACAERN C/C=C\CN1C(=O)[C@H](C)NC(=O)[C@@H]1C 379487634 572615860 /nfs/dbraw/zinc/61/58/60/572615860.db2.gz BEJLKSHIRHEXDO-QLFXJFTPSA-N 0 0 196.250 0.298 10 0 ACAERN CO[C@@H]1CCC[C@H](NO)C1 234769099 572615878 /nfs/dbraw/zinc/61/58/78/572615878.db2.gz YEYMVIWDSUUQBD-NKWVEPMBSA-N 0 0 145.202 0.923 10 0 ACAERN C[NH2+][C@@H](CO)c1cc(C(=O)[O-])ccn1 238358121 572615879 /nfs/dbraw/zinc/61/58/79/572615879.db2.gz PMDUTJYSPSRCJW-QMMMGPOBSA-N 0 0 196.206 0.033 10 0 ACAERN CCc1nnc(CN(C)OC)o1 308075037 572615912 /nfs/dbraw/zinc/61/59/12/572615912.db2.gz COWHGDMSDFFWMK-UHFFFAOYSA-N 0 0 171.200 0.625 10 0 ACAERN COC(=O)c1cc(C=O)c(O)cc1O 115367105 572615940 /nfs/dbraw/zinc/61/59/40/572615940.db2.gz ZHKYDDYMUYOFIH-UHFFFAOYSA-N 0 0 196.158 0.697 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1(c2ncco2)CC1 74301109 572615942 /nfs/dbraw/zinc/61/59/42/572615942.db2.gz UBRCAFXSDCNGPA-YFKPBYRVSA-N 0 0 182.179 0.118 10 0 ACAERN Nc1ccc2c(c1N)OCC2=O 714111996 572615943 /nfs/dbraw/zinc/61/59/43/572615943.db2.gz ATAJLWSBPHHGIF-UHFFFAOYSA-N 0 0 164.164 0.426 10 0 ACAERN Cn1c(=O)[nH]c2c(C=O)scc21 74301036 572615958 /nfs/dbraw/zinc/61/59/58/572615958.db2.gz KIKWVMRSDNVNQA-UHFFFAOYSA-N 0 0 182.204 0.741 10 0 ACAERN COC[C@@](C)(O)c1cc(C)cnc1N 69942770 572615960 /nfs/dbraw/zinc/61/59/60/572615960.db2.gz TYTRPEMVGYIUJX-SNVBAGLBSA-N 0 0 196.250 0.826 10 0 ACAERN CN1CCN(C(=[NH2+])c2ccoc2)CC1 69947289 572616045 /nfs/dbraw/zinc/61/60/45/572616045.db2.gz AIYXDFPXYPXAOJ-UHFFFAOYSA-N 0 0 193.250 0.852 10 0 ACAERN NC(=O)c1ccc2c(c1)C(=O)CO2 714112067 572616083 /nfs/dbraw/zinc/61/60/83/572616083.db2.gz LMFSKULUXHGBFE-UHFFFAOYSA-N 0 0 177.159 0.361 10 0 ACAERN Cn1cnc(CNCCCF)n1 236088164 572616107 /nfs/dbraw/zinc/61/61/07/572616107.db2.gz JISXROFSSDBGRH-UHFFFAOYSA-N 0 0 172.207 0.264 10 0 ACAERN COC/C=C/[C@@H](C)NC(=O)OC 238357977 572616109 /nfs/dbraw/zinc/61/61/09/572616109.db2.gz IAZNQFXTWGBKKE-SMMXGFFBSA-N 0 0 173.212 0.934 10 0 ACAERN Cn1cnc(CNC/C=C/Cl)n1 236088642 572616126 /nfs/dbraw/zinc/61/61/26/572616126.db2.gz BYQIFLJTUDKTIX-NSCUHMNNSA-N 0 0 186.646 0.657 10 0 ACAERN CC[C@H]([NH3+])C1(C(=O)[O-])CC1 115366043 572616152 /nfs/dbraw/zinc/61/61/52/572616152.db2.gz QDEHZTGVEKUTLO-YFKPBYRVSA-N 0 0 143.186 0.589 10 0 ACAERN [NH3+][C@H](C(=O)[O-])C1(c2ncco2)CC1 74301108 572617524 /nfs/dbraw/zinc/61/75/24/572617524.db2.gz UBRCAFXSDCNGPA-RXMQYKEDSA-N 0 0 182.179 0.118 10 0 ACAERN C/C=C\CN1C(=O)[C@H](C)NC(=O)[C@H]1C 379487625 572616175 /nfs/dbraw/zinc/61/61/75/572616175.db2.gz BEJLKSHIRHEXDO-GBSWACPJSA-N 0 0 196.250 0.298 10 0 ACAERN CC[C@H](C)n1cncc1C(=O)CN 74301762 572616177 /nfs/dbraw/zinc/61/61/77/572616177.db2.gz MWNAPCPXDQUWRV-ZETCQYMHSA-N 0 0 181.239 0.996 10 0 ACAERN CCOC(=O)C(O)=C1C[C@H](C)CC1=O 115341524 572616190 /nfs/dbraw/zinc/61/61/90/572616190.db2.gz LNUFNMLBFFJKNF-NKWVEPMBSA-N 0 0 198.218 0.734 10 0 ACAERN Cc1nc(-c2snnc2N)n[nH]1 74300974 572616191 /nfs/dbraw/zinc/61/61/91/572616191.db2.gz XARRPNVVGYOVMS-UHFFFAOYSA-N 0 0 182.212 0.214 10 0 ACAERN COC(=O)Cc1ccnc(SC)n1 72232758 572616248 /nfs/dbraw/zinc/61/62/48/572616248.db2.gz ZWXKKMRNLQIQSD-UHFFFAOYSA-N 0 0 198.247 0.914 10 0 ACAERN NN1C[C@H](CO)Oc2ccccc21 140888944 572616269 /nfs/dbraw/zinc/61/62/69/572616269.db2.gz PXFRBHMJVDMOHG-SSDOTTSWSA-N 0 0 180.207 0.120 10 0 ACAERN Nn1cc(-c2cncs2)[nH]c1=O 74301014 572616273 /nfs/dbraw/zinc/61/62/73/572616273.db2.gz DMPUZUHVUZJQTF-UHFFFAOYSA-N 0 0 182.208 0.014 10 0 ACAERN O=NN1C[C@@H](CO)Oc2ccccc21 140888404 572616303 /nfs/dbraw/zinc/61/63/03/572616303.db2.gz UCVAVWNGAQYDSE-ZETCQYMHSA-N 0 0 194.190 0.928 10 0 ACAERN CC1(C)O[C@H]2C[C@H](O)[C@H](O)C[C@H]2O1 140885931 572616309 /nfs/dbraw/zinc/61/63/09/572616309.db2.gz AAEZKZKIPMVRPV-KVFPUHGPSA-N 0 0 188.223 0.022 10 0 ACAERN C[N@@H+]1CCc2cnoc2[C@@H]1C(=O)[O-] 74301164 572616359 /nfs/dbraw/zinc/61/63/59/572616359.db2.gz IXJFIXQVGNCWIY-ZCFIWIBFSA-N 0 0 182.179 0.288 10 0 ACAERN CCOC(=O)N/C=C(/C)C(=O)OC 115303415 572616362 /nfs/dbraw/zinc/61/63/62/572616362.db2.gz MQAYJOCYDKZVHF-WAYWQWQTSA-N 0 0 187.195 0.809 10 0 ACAERN COC(=O)C=CNCc1cc(C)on1 234575725 572616425 /nfs/dbraw/zinc/61/64/25/572616425.db2.gz GDTNTFBXBXJSTE-ONEGZZNKSA-N 0 0 196.206 0.759 10 0 ACAERN CCOC(=O)C(O)=C1C(=O)CC[C@@H]1C 115342080 572616455 /nfs/dbraw/zinc/61/64/55/572616455.db2.gz MAFVZWYBTHVSDU-XPUUQOCRSA-N 0 0 198.218 0.734 10 0 ACAERN Cc1[nH]nc(C(=O)CN)c1C(C)C 74301766 572616485 /nfs/dbraw/zinc/61/64/85/572616485.db2.gz YOKVLLANFRWVHE-UHFFFAOYSA-N 0 0 181.239 0.983 10 0 ACAERN Cn1ccc(C[C@H](O)[C@H](O)C2CC2)n1 236089578 572616486 /nfs/dbraw/zinc/61/64/86/572616486.db2.gz VGOGDNKQAMQCSG-VHSXEESVSA-N 0 0 196.250 0.094 10 0 ACAERN C[NH+](C)CCc1ccc(C(=O)[O-])[nH]1 74300942 572616506 /nfs/dbraw/zinc/61/65/06/572616506.db2.gz TWQCKSPJESNILO-UHFFFAOYSA-N 0 0 182.223 0.817 10 0 ACAERN NC(=O)Cc1nccc(C2CC2)n1 74307408 572616518 /nfs/dbraw/zinc/61/65/18/572616518.db2.gz XOFGOGKCGRRXHE-UHFFFAOYSA-N 0 0 177.207 0.382 10 0 ACAERN CC(C)Cn1nccc1C(=O)CN 74301756 572616523 /nfs/dbraw/zinc/61/65/23/572616523.db2.gz LJVUSARVVCQKQR-UHFFFAOYSA-N 0 0 181.239 0.681 10 0 ACAERN CCOC(=O)C(O)=C1C(=O)CC[C@@H]1C 115342078 572616552 /nfs/dbraw/zinc/61/65/52/572616552.db2.gz MAFVZWYBTHVSDU-POYBYMJQSA-N 0 0 198.218 0.734 10 0 ACAERN COCO[C@@H]1CCSC[C@H]1CO 308075851 572616615 /nfs/dbraw/zinc/61/66/15/572616615.db2.gz DHJDTXUVXPTZEO-HTQZYQBOSA-N 0 0 192.280 0.721 10 0 ACAERN Cc1cnc([C@@H]2CC[C@H](CO)O2)n1C 713419143 572616618 /nfs/dbraw/zinc/61/66/18/572616618.db2.gz CLHGLMHFSJIPCE-BDAKNGLRSA-N 0 0 196.250 0.941 10 0 ACAERN C[C@H]1[C@H](Cc2nncn2C)CC[C@H]1O 689745752 572616626 /nfs/dbraw/zinc/61/66/26/572616626.db2.gz PSKIVUKUJVKYAX-XHNCKOQMSA-N 0 0 195.266 0.765 10 0 ACAERN Cn1nccc1[C@H](O)CCCO 236088865 572616644 /nfs/dbraw/zinc/61/66/44/572616644.db2.gz JIUOTLXOCXVDNC-MRVPVSSYSA-N 0 0 170.212 0.226 10 0 ACAERN C[C@@]12CC[C@H](O)[C@@](C)(CC1=O)O2 140849362 572616664 /nfs/dbraw/zinc/61/66/64/572616664.db2.gz CZZFGUIZQRQMEZ-NBEYISGCSA-N 0 0 170.208 0.648 10 0 ACAERN Cc1c(C(=O)CN)cnn1C(C)C 74301768 572616666 /nfs/dbraw/zinc/61/66/66/572616666.db2.gz CBYPECDVSYZVIL-UHFFFAOYSA-N 0 0 181.239 0.914 10 0 ACAERN CC[S@@](=N)(=O)N1CC[C@H](OC)C1 404604713 572616673 /nfs/dbraw/zinc/61/66/73/572616673.db2.gz KWNKUMPITYPOLU-MADCSZMMSA-N 0 0 192.284 0.689 10 0 ACAERN C[C@@H]1[C@@H](O)CC[C@@H]1Cc1nncn1C 689745754 572617562 /nfs/dbraw/zinc/61/75/62/572617562.db2.gz PSKIVUKUJVKYAX-YIZRAAEISA-N 0 0 195.266 0.765 10 0 ACAERN O=C(CC1COC1)NCCCF 308075778 572616733 /nfs/dbraw/zinc/61/67/33/572616733.db2.gz CTNDVFSKVSIBSP-UHFFFAOYSA-N 0 0 175.203 0.499 10 0 ACAERN CCc1ncc(C(=O)CN)n1CC 74301773 572617564 /nfs/dbraw/zinc/61/75/64/572617564.db2.gz AWJHAWDVCQFFRX-UHFFFAOYSA-N 0 0 181.239 0.607 10 0 ACAERN COC(=O)[C@H](C)Nc1nncs1 69965846 572616779 /nfs/dbraw/zinc/61/67/79/572616779.db2.gz CELMYEAYXZIDSO-BYPYZUCNSA-N 0 0 187.224 0.512 10 0 ACAERN CO[C@H]1CCC[C@]2(C1)NC(=O)N=C2N 234775070 572616790 /nfs/dbraw/zinc/61/67/90/572616790.db2.gz GDPIEQLOVPMOPD-IMTBSYHQSA-N 0 0 197.238 0.395 10 0 ACAERN Cn1cnnc1C[C@@]1(C)CC[C@H](O)C1 689745768 572617571 /nfs/dbraw/zinc/61/75/71/572617571.db2.gz PWCRJDIIMXABBY-WPRPVWTQSA-N 0 0 195.266 0.909 10 0 ACAERN COC(=O)C[C@H](N)c1cc(OC)co1 238360546 572616847 /nfs/dbraw/zinc/61/68/47/572616847.db2.gz WIPLCBAJEMNOKT-ZETCQYMHSA-N 0 0 199.206 0.851 10 0 ACAERN O=C1C=C2C(=Nc3ccccc32)C(=O)N1 115280849 572616885 /nfs/dbraw/zinc/61/68/85/572616885.db2.gz ZSVIVZBEVMNPNV-UHFFFAOYSA-N 0 0 198.181 0.813 10 0 ACAERN 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572619708 /nfs/dbraw/zinc/61/97/08/572619708.db2.gz QAGZELYMXJFJRT-HTQZYQBOSA-N 0 0 198.266 0.286 10 0 ACAERN CO[C@@H](C)[C@H](O)C(C)(C)O 196645443 572619749 /nfs/dbraw/zinc/61/97/49/572619749.db2.gz IPNOSQSDBVHGJM-WDSKDSINSA-N 0 0 148.202 0.153 10 0 ACAERN CO[C@H]1CCC[C@]2(C1)NCCNC2=O 234775180 572619758 /nfs/dbraw/zinc/61/97/58/572619758.db2.gz JDDDLDBTUHJMLT-WCBMZHEXSA-N 0 0 198.266 0.034 10 0 ACAERN Cn1cnc(-c2ncsc2N)n1 74302374 572619830 /nfs/dbraw/zinc/61/98/30/572619830.db2.gz LVAKWQBDYYQGSN-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN C[C@@H]1CC(=O)NC(=O)S1 196642744 572619943 /nfs/dbraw/zinc/61/99/43/572619943.db2.gz MABQJGXOBNIVBD-GSVOUGTGSA-N 0 0 145.183 0.748 10 0 ACAERN Cc1nc2c(o1)CCN(C)[C@H]2C[NH3+] 74302197 572620134 /nfs/dbraw/zinc/62/01/34/572620134.db2.gz TVUOXUXSMNPYHD-ZETCQYMHSA-N 0 0 181.239 0.471 10 0 ACAERN CO[C@@H]1CCCC[C@@]12NC(=O)NC2=O 234770675 572619962 /nfs/dbraw/zinc/61/99/62/572619962.db2.gz ITMHPXDYPXBXRD-HZGVNTEJSA-N 0 0 198.222 0.154 10 0 ACAERN COCCOc1nnccc1[C@H](C)O 238362495 572619965 /nfs/dbraw/zinc/61/99/65/572619965.db2.gz PQLWYMGWRBDCNG-ZETCQYMHSA-N 0 0 198.222 0.555 10 0 ACAERN CC[C@]1(C(=O)[O-])C[N@H+](C)CC[C@H]1O 251750144 572619987 /nfs/dbraw/zinc/61/99/87/572619987.db2.gz UMPJWAOAEKZKMP-APPZFPTMSA-N 0 0 187.239 0.164 10 0 ACAERN CO[C@@H]1CCCC[C@@]12OC(N)=NC2=O 234771297 572619988 /nfs/dbraw/zinc/61/99/88/572619988.db2.gz WCKKHPUPZHMVRK-HZGVNTEJSA-N 0 0 198.222 0.186 10 0 ACAERN COC(=O)[C@@H](N)CCC[C@@H](C)O 238362688 572620002 /nfs/dbraw/zinc/62/00/02/572620002.db2.gz BEHSFLZBBSCBOI-RQJHMYQMSA-N 0 0 175.228 0.038 10 0 ACAERN O=Cc1cnc(-c2c[nH]cn2)nc1 74309344 572620034 /nfs/dbraw/zinc/62/00/34/572620034.db2.gz KOBMEOFDCORCQE-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN CC[C@@]1(C)NC(=O)N(CC(C)=O)C1=O 47818831 572621465 /nfs/dbraw/zinc/62/14/65/572621465.db2.gz RMXRNGDAWIFNQX-SECBINFHSA-N 0 0 198.222 0.296 10 0 ACAERN CCOCC[C@H]1CCC(=O)NC1=O 69974892 572620093 /nfs/dbraw/zinc/62/00/93/572620093.db2.gz 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/nfs/dbraw/zinc/62/10/46/572621046.db2.gz XJIUEKSHMFJKBZ-HZGVNTEJSA-N 0 0 197.238 0.395 10 0 ACAERN Cc1ccncc1N1C[C@@H](O)CC1=O 69973085 572620326 /nfs/dbraw/zinc/62/03/26/572620326.db2.gz ZQPNLTGWTXUIHY-QMMMGPOBSA-N 0 0 192.218 0.488 10 0 ACAERN C[C@H](c1ccco1)N1C[C@@H](O)CC1=O 69972354 572620333 /nfs/dbraw/zinc/62/03/33/572620333.db2.gz SWJRZKCFAQWFFB-SFYZADRCSA-N 0 0 195.218 0.934 10 0 ACAERN CCC[C@H](C)N1C[C@H](O)CC1=O 69971909 572620339 /nfs/dbraw/zinc/62/03/39/572620339.db2.gz AEADGAAQIPHEIC-JGVFFNPUSA-N 0 0 171.240 0.768 10 0 ACAERN Cc1c([Si](C)(C)C)c(=O)c1=O 196641346 572620344 /nfs/dbraw/zinc/62/03/44/572620344.db2.gz PNFLWRDOZITZCV-UHFFFAOYSA-N 0 0 168.268 0.136 10 0 ACAERN Cn1ccc(N=[S@@](C)(N)=O)n1 404613943 572620351 /nfs/dbraw/zinc/62/03/51/572620351.db2.gz RHFBGJMTBGBGES-LLVKDONJSA-N 0 0 174.229 0.023 10 0 ACAERN O=C1CC[C@H](Cc2ccco2)C(=O)N1 69974747 572621235 /nfs/dbraw/zinc/62/12/35/572621235.db2.gz UMAASYVYBAZTLD-SSDOTTSWSA-N 0 0 193.202 0.875 10 0 ACAERN COCCOc1nnccc1[C@@H](C)O 238362479 572620354 /nfs/dbraw/zinc/62/03/54/572620354.db2.gz PQLWYMGWRBDCNG-SSDOTTSWSA-N 0 0 198.222 0.555 10 0 ACAERN COc1ccccc1O[C@@H](O)CO 238361645 572620403 /nfs/dbraw/zinc/62/04/03/572620403.db2.gz AOLSSIFCXITTML-SECBINFHSA-N 0 0 184.191 0.385 10 0 ACAERN O=C1CC[C@@H](Cc2ccco2)C(=O)N1 69974745 572620415 /nfs/dbraw/zinc/62/04/15/572620415.db2.gz UMAASYVYBAZTLD-ZETCQYMHSA-N 0 0 193.202 0.875 10 0 ACAERN C[C@H]1SCC[C@@]1([NH3+])CC(=O)[O-] 83272373 572620430 /nfs/dbraw/zinc/62/04/30/572620430.db2.gz WZZBTJPAXVJLEK-IYSWYEEDSA-N 0 0 175.253 0.684 10 0 ACAERN C[C@@H](CC1CC1)N1C[C@@H](O)CC1=O 69973277 572620475 /nfs/dbraw/zinc/62/04/75/572620475.db2.gz CSUZZMMEIODVSA-CBAPKCEASA-N 0 0 183.251 0.768 10 0 ACAERN O=C1N=NC[C@@H](N2CCCCC2)N1 196652277 572620537 /nfs/dbraw/zinc/62/05/37/572620537.db2.gz VWFMEHCREDHUJU-SSDOTTSWSA-N 0 0 182.227 0.097 10 0 ACAERN C[C@](C(=O)[O-])(C1CC1)[N@@H+]1CC[C@@H](N)C1 251717065 572620489 /nfs/dbraw/zinc/62/04/89/572620489.db2.gz 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/nfs/dbraw/zinc/62/05/96/572620596.db2.gz ZLLHXUGKEFKEFN-UHFFFAOYSA-N 0 0 166.180 0.616 10 0 ACAERN O=C1C[C@@H](O)CN1Cc1ccncc1 69972032 572620619 /nfs/dbraw/zinc/62/06/19/572620619.db2.gz FGGMCAQECJBRBG-SECBINFHSA-N 0 0 192.218 0.175 10 0 ACAERN C[C@@]12CC(=O)C[C@@]1(O)CCC2=O 196644515 572620632 /nfs/dbraw/zinc/62/06/32/572620632.db2.gz YGLCBEPJABBMDB-IUCAKERBSA-N 0 0 168.192 0.450 10 0 ACAERN CC[C@H]([NH3+])c1nc2n(c1C)CCO2 74302191 572620633 /nfs/dbraw/zinc/62/06/33/572620633.db2.gz RKMSNTKPGSKTPK-ZETCQYMHSA-N 0 0 181.239 0.994 10 0 ACAERN CC[C@@H](C)CN1C[C@H](O)CC1=O 69972823 572620638 /nfs/dbraw/zinc/62/06/38/572620638.db2.gz COSOQFQPWSMMPM-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN Cc1ccc(-n2nnnc2CO)cc1 196649919 572620666 /nfs/dbraw/zinc/62/06/66/572620666.db2.gz PHWWFZBJPXJPNT-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN CO[C@@H]1CCCC[C@@]12NCCNC2=O 234770821 572620680 /nfs/dbraw/zinc/62/06/80/572620680.db2.gz COZQXAAMGFQRLT-PSASIEDQSA-N 0 0 198.266 0.034 10 0 ACAERN CC(=O)c1nnc2n1CCOC2 83270165 572620706 /nfs/dbraw/zinc/62/07/06/572620706.db2.gz RXPORVGHHCVUBR-UHFFFAOYSA-N 0 0 167.168 0.011 10 0 ACAERN Cc1csc(N2C[C@@H](O)CC2=O)n1 69971682 572620709 /nfs/dbraw/zinc/62/07/09/572620709.db2.gz ZTNWWBRBNIQBCI-LURJTMIESA-N 0 0 198.247 0.549 10 0 ACAERN O=C1CC[C@@H](C(F)(F)CO)O1 196655270 572620747 /nfs/dbraw/zinc/62/07/47/572620747.db2.gz ICJUMIOSLHZEBF-BYPYZUCNSA-N 0 0 166.123 0.320 10 0 ACAERN Cc1nc2c(o1)CCN(C)[C@@H]2C[NH3+] 74302195 572620800 /nfs/dbraw/zinc/62/08/00/572620800.db2.gz TVUOXUXSMNPYHD-SSDOTTSWSA-N 0 0 181.239 0.471 10 0 ACAERN CSCC(=O)N[C@@H](C)C(N)=S 69982664 572620807 /nfs/dbraw/zinc/62/08/07/572620807.db2.gz PDVFMTWCDQNFFJ-BYPYZUCNSA-N 0 0 192.309 0.140 10 0 ACAERN C[C@@H](O)CC[N@H+](C)C/C=C\C(=O)[O-] 308079620 572620821 /nfs/dbraw/zinc/62/08/21/572620821.db2.gz FTKRDDSDBACWPX-TUUFMJSCSA-N 0 0 187.239 0.330 10 0 ACAERN C[C@H]1CSC(=O)NC1=O 196642783 572620836 /nfs/dbraw/zinc/62/08/36/572620836.db2.gz QNAJJUXGWTVAMQ-VKHMYHEASA-N 0 0 145.183 0.606 10 0 ACAERN Cc1n[nH]c(C)c1N1C[C@@H](O)CC1=O 69972479 572620837 /nfs/dbraw/zinc/62/08/37/572620837.db2.gz CNCGADYTLIRFDS-ZETCQYMHSA-N 0 0 195.222 0.124 10 0 ACAERN CC(C)OCCC(N)=O 47846457 572621429 /nfs/dbraw/zinc/62/14/29/572621429.db2.gz FFAKQPMACMIZAF-UHFFFAOYSA-N 0 0 131.175 0.287 10 0 ACAERN CSCC[C@H](CO)NC(C)=O 238362423 572620863 /nfs/dbraw/zinc/62/08/63/572620863.db2.gz UCRRDNNYVNANRF-SSDOTTSWSA-N 0 0 177.269 0.237 10 0 ACAERN CO[C@@H](C1=NCC(=O)N1)C(C)C 234775231 572620865 /nfs/dbraw/zinc/62/08/65/572620865.db2.gz FWRIUVCUCOBJDJ-SSDOTTSWSA-N 0 0 170.212 0.186 10 0 ACAERN O=Cc1cc(-c2cc[nH]n2)ncn1 74309341 572620870 /nfs/dbraw/zinc/62/08/70/572620870.db2.gz URJSRAFTRAEXTE-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN CCC[C@@H](C)N1C[C@H](O)CC1=O 69971906 572620904 /nfs/dbraw/zinc/62/09/04/572620904.db2.gz AEADGAAQIPHEIC-HTQZYQBOSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@H](CC1CC1)N1C[C@@H](O)CC1=O 69973280 572620922 /nfs/dbraw/zinc/62/09/22/572620922.db2.gz CSUZZMMEIODVSA-APPZFPTMSA-N 0 0 183.251 0.768 10 0 ACAERN COC(=O)c1nccc(OC)c1OC 238362518 572620933 /nfs/dbraw/zinc/62/09/33/572620933.db2.gz ORMNUXQCEAYRMM-UHFFFAOYSA-N 0 0 197.190 0.885 10 0 ACAERN C[C@]12CC(=O)C[C@@]1(O)CCC2=O 196644523 572620936 /nfs/dbraw/zinc/62/09/36/572620936.db2.gz YGLCBEPJABBMDB-BDAKNGLRSA-N 0 0 168.192 0.450 10 0 ACAERN O=C1C[C@H](O)CN1Cc1ccncc1 69972035 572620942 /nfs/dbraw/zinc/62/09/42/572620942.db2.gz FGGMCAQECJBRBG-VIFPVBQESA-N 0 0 192.218 0.175 10 0 ACAERN C[C@]12CC(=O)C[C@]1(O)CCC2=O 196644505 572620961 /nfs/dbraw/zinc/62/09/61/572620961.db2.gz YGLCBEPJABBMDB-RKDXNWHRSA-N 0 0 168.192 0.450 10 0 ACAERN COC(=O)[C@@H](N)CCC[C@H](C)O 238362758 572620992 /nfs/dbraw/zinc/62/09/92/572620992.db2.gz BEHSFLZBBSCBOI-BQBZGAKWSA-N 0 0 175.228 0.038 10 0 ACAERN Nc1c[nH]c(CN2CCOCC2)c1 74302212 572620993 /nfs/dbraw/zinc/62/09/93/572620993.db2.gz FHYUDWNEEZTFBW-UHFFFAOYSA-N 0 0 181.239 0.429 10 0 ACAERN O=C1C[C@H](O)CN1Cc1nccs1 69973938 572622570 /nfs/dbraw/zinc/62/25/70/572622570.db2.gz QVNVKWOIJJXJOM-LURJTMIESA-N 0 0 198.247 0.236 10 0 ACAERN CC[C@]1(C)NC(=O)N(CC(C)=O)C1=O 47818833 572621025 /nfs/dbraw/zinc/62/10/25/572621025.db2.gz RMXRNGDAWIFNQX-VIFPVBQESA-N 0 0 198.222 0.296 10 0 ACAERN Nc1c(O)ccc2c1OCC2=O 714113209 572621027 /nfs/dbraw/zinc/62/10/27/572621027.db2.gz VKABBFHSXPRTNU-UHFFFAOYSA-N 0 0 165.148 0.550 10 0 ACAERN O=C1N=NC[C@H](N2CCCCC2)N1 196652288 572621052 /nfs/dbraw/zinc/62/10/52/572621052.db2.gz VWFMEHCREDHUJU-ZETCQYMHSA-N 0 0 182.227 0.097 10 0 ACAERN CCC[C@@H](C)N1C[C@@H](O)CC1=O 69971911 572621054 /nfs/dbraw/zinc/62/10/54/572621054.db2.gz AEADGAAQIPHEIC-SFYZADRCSA-N 0 0 171.240 0.768 10 0 ACAERN Cc1cnc(-n2cc(N)nn2)s1 74302391 572621057 /nfs/dbraw/zinc/62/10/57/572621057.db2.gz NNFDTQHXRAMYNA-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN C[C@H]1CN(C[C@H](O)CF)CCC1=O 307543462 572621301 /nfs/dbraw/zinc/62/13/01/572621301.db2.gz AAULRAKJIMITOX-JGVFFNPUSA-N 0 0 189.230 0.228 10 0 ACAERN COC(=O)[C@@H]1C[C@H](C(=O)OC)S1 83277513 572621139 /nfs/dbraw/zinc/62/11/39/572621139.db2.gz FYIIWAQZVHCXSF-SYDPRGILSA-N 0 0 190.220 0.207 10 0 ACAERN CO[C@@H]1CCC[C@H]1N1C[C@H](O)CC1=O 69972787 572621178 /nfs/dbraw/zinc/62/11/78/572621178.db2.gz QUALNJXQVXZWKV-IWSPIJDZSA-N 0 0 199.250 0.147 10 0 ACAERN Cc1nnsc1-c1n[nH]cc1N 74302376 572621181 /nfs/dbraw/zinc/62/11/81/572621181.db2.gz IDYLVIVIVZYEPC-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN O=C(OCCF)c1ccncn1 308079238 572621195 /nfs/dbraw/zinc/62/11/95/572621195.db2.gz HSPJQUFRFAGXHM-UHFFFAOYSA-N 0 0 170.143 0.603 10 0 ACAERN C[C@H]1CN(C2CC2)C[C@@H](CC(=O)[O-])[NH2+]1 251724740 572621240 /nfs/dbraw/zinc/62/12/40/572621240.db2.gz QAGZELYMXJFJRT-JGVFFNPUSA-N 0 0 198.266 0.286 10 0 ACAERN Cc1nnc([C@@H](N)[C@H](C)O)s1 74309542 572621276 /nfs/dbraw/zinc/62/12/76/572621276.db2.gz YAFFTZHGHCUAAV-UCORVYFPSA-N 0 0 173.241 0.227 10 0 ACAERN OC[C@@H]1CC([C@@H]2CCCOC2)=NO1 69978656 572621288 /nfs/dbraw/zinc/62/12/88/572621288.db2.gz FMPDFQYAGBCHHK-SFYZADRCSA-N 0 0 185.223 0.550 10 0 ACAERN OC[C@H]1CC([C@H]2CCCOC2)=NO1 69978661 572621327 /nfs/dbraw/zinc/62/13/27/572621327.db2.gz FMPDFQYAGBCHHK-JGVFFNPUSA-N 0 0 185.223 0.550 10 0 ACAERN C[C@H]1CC(=O)NC(=O)S1 196642754 572621411 /nfs/dbraw/zinc/62/14/11/572621411.db2.gz MABQJGXOBNIVBD-VKHMYHEASA-N 0 0 145.183 0.748 10 0 ACAERN COC(=O)[C@@H](N)CCCCCCO 238362490 572621394 /nfs/dbraw/zinc/62/13/94/572621394.db2.gz ZDRPWDXSOVTFFY-QMMMGPOBSA-N 0 0 189.255 0.430 10 0 ACAERN Cc1nnc([C@@H](N)[C@@H](C)O)s1 74309539 572621400 /nfs/dbraw/zinc/62/14/00/572621400.db2.gz YAFFTZHGHCUAAV-WUJLRWPWSA-N 0 0 173.241 0.227 10 0 ACAERN CO[C@@H](C)[C@@H](O)C(C)(C)O 196645464 572621443 /nfs/dbraw/zinc/62/14/43/572621443.db2.gz IPNOSQSDBVHGJM-NTSWFWBYSA-N 0 0 148.202 0.153 10 0 ACAERN CCCC1=NO[C@H](CO)C1 69978911 572621445 /nfs/dbraw/zinc/62/14/45/572621445.db2.gz XOUMWNLZDLMTEH-ZETCQYMHSA-N 0 0 143.186 0.924 10 0 ACAERN Cn1ccc(=O)c2nsnc21 196645181 572621447 /nfs/dbraw/zinc/62/14/47/572621447.db2.gz QZEIRBXWPQGTIM-UHFFFAOYSA-N 0 0 167.193 0.390 10 0 ACAERN Cc1cc(-c2nsc(N)n2)n[nH]1 74302381 572621463 /nfs/dbraw/zinc/62/14/63/572621463.db2.gz JVRDWXTVYDCSAW-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN [NH3+]C[C@@H]1CCc2o[n-]c(=O)c21 28445616 572621516 /nfs/dbraw/zinc/62/15/16/572621516.db2.gz LXENMTGQPMWSMR-BYPYZUCNSA-N 0 0 154.169 0.369 10 0 ACAERN CCCCCN1C[C@H](O)CC1=O 69971838 572621532 /nfs/dbraw/zinc/62/15/32/572621532.db2.gz ICJNYBRWTHEWKI-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN Cc1nc(N)sc1-n1cnnc1 74302370 572621550 /nfs/dbraw/zinc/62/15/50/572621550.db2.gz ONVHCINSQSHGGE-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN O=c1nncc2[nH]c3ccccc3n12 196654234 572621570 /nfs/dbraw/zinc/62/15/70/572621570.db2.gz RNZGMTIWSOQPSO-UHFFFAOYSA-N 0 0 186.174 0.571 10 0 ACAERN C[C@@H]1SCC[C@]1([NH3+])CC(=O)[O-] 83272376 572621580 /nfs/dbraw/zinc/62/15/80/572621580.db2.gz WZZBTJPAXVJLEK-FSPLSTOPSA-N 0 0 175.253 0.684 10 0 ACAERN Cn1[n-]c2c(c1=O)C[C@H](C[NH3+])CC2 74302172 572621593 /nfs/dbraw/zinc/62/15/93/572621593.db2.gz QVVCLGPMZUGIAO-ZCFIWIBFSA-N 0 0 181.239 0.189 10 0 ACAERN CSCC[C@H](C(C)=O)C(N)=O 238362018 572621611 /nfs/dbraw/zinc/62/16/11/572621611.db2.gz NPYAYXJENRAIMI-ZCFIWIBFSA-N 0 0 175.253 0.430 10 0 ACAERN Cc1nnc([C@H](N)[C@H](C)O)s1 74309540 572621643 /nfs/dbraw/zinc/62/16/43/572621643.db2.gz YAFFTZHGHCUAAV-WVZVXSGGSA-N 0 0 173.241 0.227 10 0 ACAERN COC(=O)C[C@H](N)c1ccc(F)o1 238361614 572621660 /nfs/dbraw/zinc/62/16/60/572621660.db2.gz BUTBJTHCAYBSGD-YFKPBYRVSA-N 0 0 187.170 0.982 10 0 ACAERN CC/C=C/C(=O)NOCCOC 308079219 572621680 /nfs/dbraw/zinc/62/16/80/572621680.db2.gz HROPSEAZPNCIFZ-SNAWJCMRSA-N 0 0 173.212 0.647 10 0 ACAERN COC[C@H](N)c1nc(C)ns1 74309557 572621715 /nfs/dbraw/zinc/62/17/15/572621715.db2.gz CXNKTHBTRVJPJW-YFKPBYRVSA-N 0 0 173.241 0.493 10 0 ACAERN C[C@@H]1CSC[C@H](C)[C@@]1([NH3+])C(=O)[O-] 251715937 572621744 /nfs/dbraw/zinc/62/17/44/572621744.db2.gz JQXLSAIIWXLKDH-UQWHLADISA-N 0 0 189.280 0.788 10 0 ACAERN Cn1nccc1CC[C@@H](O)C(C)(C)O 236092575 572621752 /nfs/dbraw/zinc/62/17/52/572621752.db2.gz BJLZBJJMPZMCRD-SECBINFHSA-N 0 0 198.266 0.485 10 0 ACAERN COC(=O)[C@@]1(O)CCC[C@H](OC)C1 234771698 572621779 /nfs/dbraw/zinc/62/17/79/572621779.db2.gz DKMIDQSQSFFQOA-IONNQARKSA-N 0 0 188.223 0.480 10 0 ACAERN C[C@H]1CN(C[C@@H](O)CF)CCC1=O 307543464 572622303 /nfs/dbraw/zinc/62/23/03/572622303.db2.gz AAULRAKJIMITOX-YUMQZZPRSA-N 0 0 189.230 0.228 10 0 ACAERN NC(=O)c1cc2c(cc1O)C(=O)CO2 714114010 572621829 /nfs/dbraw/zinc/62/18/29/572621829.db2.gz ARCVIIVRNJMTCO-UHFFFAOYSA-N 0 0 193.158 0.066 10 0 ACAERN O=C1C[C@@H](O)CN1Cc1nccs1 69973936 572621854 /nfs/dbraw/zinc/62/18/54/572621854.db2.gz QVNVKWOIJJXJOM-ZCFIWIBFSA-N 0 0 198.247 0.236 10 0 ACAERN C[C@@H](c1ccco1)N1C[C@H](O)CC1=O 69972344 572622584 /nfs/dbraw/zinc/62/25/84/572622584.db2.gz SWJRZKCFAQWFFB-JGVFFNPUSA-N 0 0 195.218 0.934 10 0 ACAERN Cc1n[nH]cc1-c1nsc(N)n1 74302383 572621856 /nfs/dbraw/zinc/62/18/56/572621856.db2.gz BPMAFPFVHWPPSN-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN CC[C@@H]([NH3+])c1nc2n(c1C)CCO2 74302193 572621914 /nfs/dbraw/zinc/62/19/14/572621914.db2.gz RKMSNTKPGSKTPK-SSDOTTSWSA-N 0 0 181.239 0.994 10 0 ACAERN CO[C@@H](C1=N[C@H](C)C(=O)N1)C(C)C 234775367 572621929 /nfs/dbraw/zinc/62/19/29/572621929.db2.gz OLBJVSYRFYVHSZ-RNFRBKRXSA-N 0 0 184.239 0.574 10 0 ACAERN O=Cc1cc(-c2ncc[nH]2)ncn1 74309343 572621940 /nfs/dbraw/zinc/62/19/40/572621940.db2.gz VUDHWGWQTUMCFT-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN Cc1n[nH]c(C)c1N1C[C@H](O)CC1=O 69972477 572621946 /nfs/dbraw/zinc/62/19/46/572621946.db2.gz CNCGADYTLIRFDS-SSDOTTSWSA-N 0 0 195.222 0.124 10 0 ACAERN CCCCCN1C[C@@H](O)CC1=O 69971842 572622087 /nfs/dbraw/zinc/62/20/87/572622087.db2.gz ICJNYBRWTHEWKI-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@@H](CC1CC1)N1C[C@H](O)CC1=O 69973268 572622089 /nfs/dbraw/zinc/62/20/89/572622089.db2.gz CSUZZMMEIODVSA-IONNQARKSA-N 0 0 183.251 0.768 10 0 ACAERN COC(=O)C[C@H](N)c1ccc(N)o1 238362033 572622593 /nfs/dbraw/zinc/62/25/93/572622593.db2.gz LPORHASDYJIZRC-YFKPBYRVSA-N 0 0 184.195 0.425 10 0 ACAERN C[C@@H](c1ccco1)N1C[C@@H](O)CC1=O 69972350 572622108 /nfs/dbraw/zinc/62/21/08/572622108.db2.gz SWJRZKCFAQWFFB-YUMQZZPRSA-N 0 0 195.218 0.934 10 0 ACAERN Cc1n[nH]cc1-c1snnc1N 74302385 572622125 /nfs/dbraw/zinc/62/21/25/572622125.db2.gz LGVIGUXKWAXZDN-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN CN1CCc2cn(C)cc2C(=O)C1 196652218 572622165 /nfs/dbraw/zinc/62/21/65/572622165.db2.gz JYVCRGPPDGJZOD-UHFFFAOYSA-N 0 0 178.235 0.696 10 0 ACAERN Cc1c(N)nnn1-c1nccs1 74302389 572622170 /nfs/dbraw/zinc/62/21/70/572622170.db2.gz NPPIAZSYOCRSLM-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN Cn1cc(-c2snnc2N)cn1 74302387 572622185 /nfs/dbraw/zinc/62/21/85/572622185.db2.gz FGZVVWUMLBIYEL-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN C[C@@H]1CSC(=O)NC1=O 196642773 572622206 /nfs/dbraw/zinc/62/22/06/572622206.db2.gz QNAJJUXGWTVAMQ-GSVOUGTGSA-N 0 0 145.183 0.606 10 0 ACAERN OCn1nnc(-c2ccccc2)n1 196651557 572622211 /nfs/dbraw/zinc/62/22/11/572622211.db2.gz CGJWMSPZRCZXGA-UHFFFAOYSA-N 0 0 176.179 0.290 10 0 ACAERN NC(=O)c1ccnn1CCCF 308079305 572622632 /nfs/dbraw/zinc/62/26/32/572622632.db2.gz HWESWFFYBNWBBX-UHFFFAOYSA-N 0 0 171.175 0.342 10 0 ACAERN COC(=O)[C@H]1C(=O)N[C@H]1CC(C)C 238362388 572622294 /nfs/dbraw/zinc/62/22/94/572622294.db2.gz VCWVDSAGQFWOLW-NKWVEPMBSA-N 0 0 185.223 0.320 10 0 ACAERN CC[C@@H](C)CN1C[C@@H](O)CC1=O 69972832 572622361 /nfs/dbraw/zinc/62/23/61/572622361.db2.gz COSOQFQPWSMMPM-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@]1(C(=O)[O-])C[N@H+](C)CC[C@H]1O 251750147 572622637 /nfs/dbraw/zinc/62/26/37/572622637.db2.gz UMPJWAOAEKZKMP-VXNVDRBHSA-N 0 0 187.239 0.164 10 0 ACAERN O=C(CO)OC[C@@H](F)C(F)(F)F 308079245 572622396 /nfs/dbraw/zinc/62/23/96/572622396.db2.gz HTGSLJGQUIABNO-GSVOUGTGSA-N 0 0 190.092 0.422 10 0 ACAERN FC1(CNCc2nnco2)CC1 308079202 572622448 /nfs/dbraw/zinc/62/24/48/572622448.db2.gz HQKGSPVANXILKH-UHFFFAOYSA-N 0 0 171.175 0.661 10 0 ACAERN CCn1ncnc1CC1(CO)CC1 85037548 572625026 /nfs/dbraw/zinc/62/50/26/572625026.db2.gz QWXDBNRHHZEHFV-UHFFFAOYSA-N 0 0 181.239 0.613 10 0 ACAERN OC[C@@H]1CC([C@H]2CCCOC2)=NO1 69978654 572622470 /nfs/dbraw/zinc/62/24/70/572622470.db2.gz FMPDFQYAGBCHHK-YUMQZZPRSA-N 0 0 185.223 0.550 10 0 ACAERN Cc1ccncc1N1C[C@H](O)CC1=O 69973082 572622492 /nfs/dbraw/zinc/62/24/92/572622492.db2.gz ZQPNLTGWTXUIHY-MRVPVSSYSA-N 0 0 192.218 0.488 10 0 ACAERN CCC[C@H](C)N1C[C@@H](O)CC1=O 69971913 572622572 /nfs/dbraw/zinc/62/25/72/572622572.db2.gz AEADGAAQIPHEIC-YUMQZZPRSA-N 0 0 171.240 0.768 10 0 ACAERN NC(=O)c1ccc2c(c1)OCC2=O 714113200 572622561 /nfs/dbraw/zinc/62/25/61/572622561.db2.gz UESYVAJJJXIVPA-UHFFFAOYSA-N 0 0 177.159 0.361 10 0 ACAERN C[C@@H]1CN(C[C@H](O)CF)CCC1=O 307543460 572622564 /nfs/dbraw/zinc/62/25/64/572622564.db2.gz AAULRAKJIMITOX-HTQZYQBOSA-N 0 0 189.230 0.228 10 0 ACAERN CC(C)CCN1C[C@H](O)CC1=O 69971760 572622611 /nfs/dbraw/zinc/62/26/11/572622611.db2.gz QDXFLFINSBWTQI-MRVPVSSYSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@H](O)[C@@H](N)c1nc(C)co1 74311114 572622620 /nfs/dbraw/zinc/62/26/20/572622620.db2.gz LNNITHBXGBBOKA-NKWVEPMBSA-N 0 0 170.212 0.754 10 0 ACAERN CCCC1=NO[C@@H](CO)C1 69978913 572622660 /nfs/dbraw/zinc/62/26/60/572622660.db2.gz XOUMWNLZDLMTEH-SSDOTTSWSA-N 0 0 143.186 0.924 10 0 ACAERN Cc1csc(N2C[C@H](O)CC2=O)n1 69971680 572622705 /nfs/dbraw/zinc/62/27/05/572622705.db2.gz ZTNWWBRBNIQBCI-ZCFIWIBFSA-N 0 0 198.247 0.549 10 0 ACAERN C[C@H](N(O)C(N)=O)C(F)(F)F 74310219 572622711 /nfs/dbraw/zinc/62/27/11/572622711.db2.gz YVDGAWNMHPKROS-REOHCLBHSA-N 0 0 172.106 0.707 10 0 ACAERN CC[C@H](C)CN1C[C@@H](O)CC1=O 69972835 572622723 /nfs/dbraw/zinc/62/27/23/572622723.db2.gz COSOQFQPWSMMPM-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN COC(=O)C=CNCc1ccncn1 234577732 572622779 /nfs/dbraw/zinc/62/27/79/572622779.db2.gz LSWQLMDAIJRZCZ-HWKANZROSA-N 0 0 193.206 0.253 10 0 ACAERN CC(C)(CO)CCCS(C)(=O)=O 85035838 572622805 /nfs/dbraw/zinc/62/28/05/572622805.db2.gz KRPCITONUUIZOX-UHFFFAOYSA-N 0 0 194.296 0.830 10 0 ACAERN Cn1nnc(CNCC2CCC2)n1 236095959 572622846 /nfs/dbraw/zinc/62/28/46/572622846.db2.gz WPZACRHXTGEHAD-UHFFFAOYSA-N 0 0 181.243 0.100 10 0 ACAERN COC(=O)C(C)(C(C)=O)C(C)=O 238361551 572622857 /nfs/dbraw/zinc/62/28/57/572622857.db2.gz IWIQELVLLNKYCH-UHFFFAOYSA-N 0 0 172.180 0.344 10 0 ACAERN COC(=O)[C@@H](N)C1(OC)CCCC1 238361545 572622860 /nfs/dbraw/zinc/62/28/60/572622860.db2.gz UQBRUPBWPCWUKU-SSDOTTSWSA-N 0 0 187.239 0.446 10 0 ACAERN CCS(=O)(=O)CCC1(CO)CC1 85037471 572622885 /nfs/dbraw/zinc/62/28/85/572622885.db2.gz QJAWPSBPHBUMQB-UHFFFAOYSA-N 0 0 192.280 0.584 10 0 ACAERN N[C@H]1Cn2ncc(Cl)c2C1=O 74310222 572622913 /nfs/dbraw/zinc/62/29/13/572622913.db2.gz YQMNRUSNHYHPRM-BYPYZUCNSA-N 0 0 171.587 0.060 10 0 ACAERN COC(=O)C=CNOC(C)(C)C 234578954 572622964 /nfs/dbraw/zinc/62/29/64/572622964.db2.gz ZRAOKFVEALPRSG-AATRIKPKSA-N 0 0 173.212 0.993 10 0 ACAERN CN(C)C(=O)[C@H](O)Cc1ccccc1 115499389 572623015 /nfs/dbraw/zinc/62/30/15/572623015.db2.gz LOQLTMLSQNYSKO-SNVBAGLBSA-N 0 0 193.246 0.678 10 0 ACAERN O=C(CCC(F)F)NOCCO 308078104 572623257 /nfs/dbraw/zinc/62/32/57/572623257.db2.gz GYRHJIHMLUIHIQ-UHFFFAOYSA-N 0 0 183.154 0.072 10 0 ACAERN COC(=O)C=CNOCC(F)(F)F 234579077 572623147 /nfs/dbraw/zinc/62/31/47/572623147.db2.gz CMQOYQXLWHQFPG-NSCUHMNNSA-N 0 0 199.128 0.757 10 0 ACAERN Cn1nnc(CNCCC2CC2)n1 236096122 572623172 /nfs/dbraw/zinc/62/31/72/572623172.db2.gz YKQHJXLSZQWHFD-UHFFFAOYSA-N 0 0 181.243 0.100 10 0 ACAERN COCc1oc(CN)nc1OC 74310201 572623272 /nfs/dbraw/zinc/62/32/72/572623272.db2.gz UKHGFQIDOWOCET-UHFFFAOYSA-N 0 0 172.184 0.288 10 0 ACAERN O=C([O-])CCC(=O)[C@@H]1CC[NH2+]C1 74310552 572623314 /nfs/dbraw/zinc/62/33/14/572623314.db2.gz IQSCJEFNHKCMNZ-ZCFIWIBFSA-N 0 0 171.196 0.030 10 0 ACAERN [NH3+][C@H](CC(=O)c1ccco1)C(=O)[O-] 15248513 572623316 /nfs/dbraw/zinc/62/33/16/572623316.db2.gz KJZYUHUJOOMESO-RXMQYKEDSA-N 0 0 183.163 0.264 10 0 ACAERN CN1CC2(CC(=O)CCS2)C1 74310428 572623353 /nfs/dbraw/zinc/62/33/53/572623353.db2.gz PGNUZBZSNLJHBE-UHFFFAOYSA-N 0 0 171.265 0.767 10 0 ACAERN Cn1nnc(CNC[C@@H]2CC2(C)C)n1 236096949 572623407 /nfs/dbraw/zinc/62/34/07/572623407.db2.gz XRMRRLKSYQXWGT-ZETCQYMHSA-N 0 0 195.270 0.346 10 0 ACAERN CC[C@@H](O)[C@@H](N)c1nc(C)co1 74311116 572623432 /nfs/dbraw/zinc/62/34/32/572623432.db2.gz LNNITHBXGBBOKA-RNFRBKRXSA-N 0 0 170.212 0.754 10 0 ACAERN COC(=O)[C@H](O)c1ncccc1OC 234577635 572623444 /nfs/dbraw/zinc/62/34/44/572623444.db2.gz ZRZPGNRYBRXOQH-MRVPVSSYSA-N 0 0 197.190 0.297 10 0 ACAERN OC[C@@H]1CCc2snnc2C1 74310921 572623486 /nfs/dbraw/zinc/62/34/86/572623486.db2.gz MRCCFBBVUWJZMW-RXMQYKEDSA-N 0 0 170.237 0.635 10 0 ACAERN C/C=C\COC(=O)C1COC1 307850297 572623548 /nfs/dbraw/zinc/62/35/48/572623548.db2.gz AQEJHIFMBDFAJD-IHWYPQMZSA-N 0 0 156.181 0.752 10 0 ACAERN COCCOc1nc(N)nc(C)c1C 238362363 572623553 /nfs/dbraw/zinc/62/35/53/572623553.db2.gz FMRQLWGQKFPEBV-UHFFFAOYSA-N 0 0 197.238 0.701 10 0 ACAERN COC(=O)[C@H](O)c1cnn(C(C)C)c1 234577567 572623554 /nfs/dbraw/zinc/62/35/54/572623554.db2.gz DUBZXUYMDVEYPC-MRVPVSSYSA-N 0 0 198.222 0.670 10 0 ACAERN COC(=O)[C@@H](N)CCC(C)(F)F 238362360 572623584 /nfs/dbraw/zinc/62/35/84/572623584.db2.gz MIKDVHPLTQDKAM-YFKPBYRVSA-N 0 0 181.182 0.922 10 0 ACAERN Cc1nc([C@@H](N)[C@@H](C)O)oc1C 74311093 572623586 /nfs/dbraw/zinc/62/35/86/572623586.db2.gz HINPYHCGWUJBKG-VDTYLAMSSA-N 0 0 170.212 0.672 10 0 ACAERN COC(=O)C=CNCc1cccnn1 234577542 572623622 /nfs/dbraw/zinc/62/36/22/572623622.db2.gz RZTXPXYWOAVKPL-GQCTYLIASA-N 0 0 193.206 0.253 10 0 ACAERN Cc1nc([C@H](N)[C@@H](C)O)oc1C 74311092 572623708 /nfs/dbraw/zinc/62/37/08/572623708.db2.gz HINPYHCGWUJBKG-IYSWYEEDSA-N 0 0 170.212 0.672 10 0 ACAERN CCn1ncnc1CC(C)(C)CO 85036061 572623735 /nfs/dbraw/zinc/62/37/35/572623735.db2.gz OASWHWUFFLCRLY-UHFFFAOYSA-N 0 0 183.255 0.859 10 0 ACAERN Cc1nc([C@H](N)[C@H](C)O)oc1C 74311096 572623737 /nfs/dbraw/zinc/62/37/37/572623737.db2.gz HINPYHCGWUJBKG-CAHLUQPWSA-N 0 0 170.212 0.672 10 0 ACAERN O=C(OCCCF)C1(O)CCC1 308078221 572626655 /nfs/dbraw/zinc/62/66/55/572626655.db2.gz HASMYBDGWVVPMN-UHFFFAOYSA-N 0 0 176.187 0.804 10 0 ACAERN CC(C)CC[C@@H]1COCCN1N 74309905 572623799 /nfs/dbraw/zinc/62/37/99/572623799.db2.gz YQLJZBBFCZGHFM-SECBINFHSA-N 0 0 172.272 0.997 10 0 ACAERN COCCC1(CO)CCOCC1 85036570 572623830 /nfs/dbraw/zinc/62/38/30/572623830.db2.gz IWYQRLKQZJRASF-UHFFFAOYSA-N 0 0 174.240 0.812 10 0 ACAERN Cc1noc(CN[C@@H]2CCCOC2)n1 70013636 572623919 /nfs/dbraw/zinc/62/39/19/572623919.db2.gz JUFKYRWUUFZONF-MRVPVSSYSA-N 0 0 197.238 0.647 10 0 ACAERN Cn1ccnc1[C@]1(O)CCCOC1 70017411 572623942 /nfs/dbraw/zinc/62/39/42/572623942.db2.gz HDXHPLRRIZTMHA-VIFPVBQESA-N 0 0 182.223 0.418 10 0 ACAERN CNCc1noc(CSC)n1 70004905 572623982 /nfs/dbraw/zinc/62/39/82/572623982.db2.gz ZCMKOQSPXVSPJP-UHFFFAOYSA-N 0 0 173.241 0.652 10 0 ACAERN COC(=O)C[C@H](N)c1ccc(OC)o1 238362352 572624005 /nfs/dbraw/zinc/62/40/05/572624005.db2.gz JDNYJLPBLHIQEW-LURJTMIESA-N 0 0 199.206 0.851 10 0 ACAERN CC(C)[C@H]([NH3+])C[N-]C(=O)C(F)(F)F 70009130 572624052 /nfs/dbraw/zinc/62/40/52/572624052.db2.gz AUXBFUQKDYTLSY-RXMQYKEDSA-N 0 0 198.188 0.648 10 0 ACAERN Cn1nnc(CNCCC2CCC2)n1 236096139 572624138 /nfs/dbraw/zinc/62/41/38/572624138.db2.gz LYBOVWOLQIJAJM-UHFFFAOYSA-N 0 0 195.270 0.490 10 0 ACAERN CO[C@H]1CCC[C@]2(C1)OC(N)=NC2=O 234775553 572624149 /nfs/dbraw/zinc/62/41/49/572624149.db2.gz XDAHGSCEAVMADL-IMTBSYHQSA-N 0 0 198.222 0.186 10 0 ACAERN CS(=O)(=O)c1cccnc1C=O 115623300 572627380 /nfs/dbraw/zinc/62/73/80/572627380.db2.gz LOALUWGSAUKJAJ-UHFFFAOYSA-N 0 0 185.204 0.298 10 0 ACAERN CN1CCc2[nH]c(=S)n(N)c21 74310907 572624187 /nfs/dbraw/zinc/62/41/87/572624187.db2.gz YSINNYYPORTCOT-UHFFFAOYSA-N 0 0 170.241 0.252 10 0 ACAERN CCOc1nc(N)cc2ncnn12 196846778 572627383 /nfs/dbraw/zinc/62/73/83/572627383.db2.gz BQFGXAUTJQBKPD-UHFFFAOYSA-N 0 0 179.183 0.105 10 0 ACAERN Nc1ncc(-c2ccccn2)nn1 74309768 572624258 /nfs/dbraw/zinc/62/42/58/572624258.db2.gz LUYZXZXBOUZBBA-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN COCOCCn1ccnc1C=O 115499418 572624259 /nfs/dbraw/zinc/62/42/59/572624259.db2.gz RAMMCEVYWJNTLL-UHFFFAOYSA-N 0 0 184.195 0.316 10 0 ACAERN O[C@H]1CCO[C@]2(CCCOC2)C1 70018377 572624282 /nfs/dbraw/zinc/62/42/82/572624282.db2.gz RKYBWLQYJNTVPM-DTWKUNHWSA-N 0 0 172.224 0.707 10 0 ACAERN CCCn1nc(C)c(N)c1OCCO 85032801 572624291 /nfs/dbraw/zinc/62/42/91/572624291.db2.gz LPAUOIAFADXYPY-UHFFFAOYSA-N 0 0 199.254 0.555 10 0 ACAERN Cn1nnc(CNCCCC2CC2)n1 236096200 572624314 /nfs/dbraw/zinc/62/43/14/572624314.db2.gz LQRURCPDTABDJC-UHFFFAOYSA-N 0 0 195.270 0.490 10 0 ACAERN CCONC(=O)CCCC(C)=O 308077395 572624326 /nfs/dbraw/zinc/62/43/26/572624326.db2.gz DKOFJDLQPZGWNC-UHFFFAOYSA-N 0 0 173.212 0.813 10 0 ACAERN OC[C@H]1CCc2snnc2C1 74310920 572624398 /nfs/dbraw/zinc/62/43/98/572624398.db2.gz MRCCFBBVUWJZMW-YFKPBYRVSA-N 0 0 170.237 0.635 10 0 ACAERN CCCCN(C)C(=O)NOC 307850214 572624438 /nfs/dbraw/zinc/62/44/38/572624438.db2.gz AIFSTHWRZBRXMM-UHFFFAOYSA-N 0 0 160.217 0.989 10 0 ACAERN OC1CCN(Cc2ncno2)CC1 47873574 572624531 /nfs/dbraw/zinc/62/45/31/572624531.db2.gz WGHBVNFBGWFAFW-UHFFFAOYSA-N 0 0 183.211 0.026 10 0 ACAERN COC(=O)[C@@H]1CCc2cccc(=O)n21 115479316 572624581 /nfs/dbraw/zinc/62/45/81/572624581.db2.gz ZGDXLVVSZMKXPU-QMMMGPOBSA-N 0 0 193.202 0.509 10 0 ACAERN C/C=C\C(=O)NC1CCC(O)CC1 209133567 572624637 /nfs/dbraw/zinc/62/46/37/572624637.db2.gz ZNNAMBDNMUEQBT-IHWYPQMZSA-N 0 0 183.251 0.982 10 0 ACAERN NC(=O)C[C@H](N)c1ccsn1 74310477 572624698 /nfs/dbraw/zinc/62/46/98/572624698.db2.gz ILGLQTFJMJNVEU-BYPYZUCNSA-N 0 0 171.225 0.018 10 0 ACAERN O=C(CO)OC[C@H]1CCCCS1 308077510 572624770 /nfs/dbraw/zinc/62/47/70/572624770.db2.gz GQSFMVXOVZKIPP-SSDOTTSWSA-N 0 0 190.264 0.808 10 0 ACAERN OC1CN(Cc2ccns2)C1 74310913 572624787 /nfs/dbraw/zinc/62/47/87/572624787.db2.gz QNKJECGMMKKCKK-UHFFFAOYSA-N 0 0 170.237 0.320 10 0 ACAERN CCC(F)(F)C[C@H](N)C(=O)OC 115478952 572624801 /nfs/dbraw/zinc/62/48/01/572624801.db2.gz DLUVCUJPQXAUAO-YFKPBYRVSA-N 0 0 181.182 0.922 10 0 ACAERN Cc1nc(C[NH3+])c(C(=O)[O-])s1 74310137 572624803 /nfs/dbraw/zinc/62/48/03/572624803.db2.gz NDMGDGSFVJNBSV-UHFFFAOYSA-N 0 0 172.209 0.608 10 0 ACAERN COC(=O)C=CNCc1ccn(C)n1 234577581 572624935 /nfs/dbraw/zinc/62/49/35/572624935.db2.gz WOAGVVAKQFBPTA-HWKANZROSA-N 0 0 195.222 0.196 10 0 ACAERN O[C@@H]1CCO[C@@]2(CCCOC2)C1 70018375 572624882 /nfs/dbraw/zinc/62/48/82/572624882.db2.gz RKYBWLQYJNTVPM-BDAKNGLRSA-N 0 0 172.224 0.707 10 0 ACAERN CC[C@H](O)[C@H](N)c1nc(C)co1 74311111 572624903 /nfs/dbraw/zinc/62/49/03/572624903.db2.gz LNNITHBXGBBOKA-BQBZGAKWSA-N 0 0 170.212 0.754 10 0 ACAERN O=C([O-])[C@@]1([NH2+]C2CC2)CCCOC1 70015962 572624906 /nfs/dbraw/zinc/62/49/06/572624906.db2.gz JNSBBYJKDQOPOF-SECBINFHSA-N 0 0 185.223 0.372 10 0 ACAERN Cn1cc(CC[C@H](O)C2CC2)nn1 236096421 572624941 /nfs/dbraw/zinc/62/49/41/572624941.db2.gz DMBINHDBDCVTIP-VIFPVBQESA-N 0 0 181.239 0.519 10 0 ACAERN Cc1nc([C@@H](N)[C@H](C)O)oc1C 74311099 572624926 /nfs/dbraw/zinc/62/49/26/572624926.db2.gz HINPYHCGWUJBKG-FSPLSTOPSA-N 0 0 170.212 0.672 10 0 ACAERN COC(=O)/C=C/NCc1cnn(C)c1 234578163 572625056 /nfs/dbraw/zinc/62/50/56/572625056.db2.gz YUCVIIIZCXTBFJ-ONEGZZNKSA-N 0 0 195.222 0.196 10 0 ACAERN COC(=O)C[C@H](O)CCSC 238367396 572625070 /nfs/dbraw/zinc/62/50/70/572625070.db2.gz UKWDQJHBMUIIJL-ZCFIWIBFSA-N 0 0 178.253 0.664 10 0 ACAERN CNc1cncc(NCCCCO)n1 234578572 572625103 /nfs/dbraw/zinc/62/51/03/572625103.db2.gz NEYMRANGNGSBHX-UHFFFAOYSA-N 0 0 196.254 0.703 10 0 ACAERN COC(=O)C=CNCc1ccnn1C 234577782 572625152 /nfs/dbraw/zinc/62/51/52/572625152.db2.gz YKCALSXTDKHMSN-SNAWJCMRSA-N 0 0 195.222 0.196 10 0 ACAERN CCO[C@H]1CC(=O)CCO1 196844937 572625165 /nfs/dbraw/zinc/62/51/65/572625165.db2.gz HFVMCCKAICHEHI-SSDOTTSWSA-N 0 0 144.170 0.729 10 0 ACAERN NC1=CC(=O)N(c2ccccc2)C1=O 196842646 572625210 /nfs/dbraw/zinc/62/52/10/572625210.db2.gz SDOJHIDYJAWFDC-UHFFFAOYSA-N 0 0 188.186 0.402 10 0 ACAERN Cn1nnc(CNCC2CCCC2)n1 236095973 572625228 /nfs/dbraw/zinc/62/52/28/572625228.db2.gz BXBDKXSEMCQMKE-UHFFFAOYSA-N 0 0 195.270 0.490 10 0 ACAERN O[C@]1([C@@H]2CCOC2)CCCOC1 70017282 572625233 /nfs/dbraw/zinc/62/52/33/572625233.db2.gz ZFWQPXFGQAUSRC-RKDXNWHRSA-N 0 0 172.224 0.564 10 0 ACAERN C[NH2+][C@@H](CO)c1ccc(C(=O)[O-])cn1 238365978 572625275 /nfs/dbraw/zinc/62/52/75/572625275.db2.gz XATMJJGVNKZZQY-QMMMGPOBSA-N 0 0 196.206 0.033 10 0 ACAERN NC(=O)NOCCCCCCO 308077497 572625367 /nfs/dbraw/zinc/62/53/67/572625367.db2.gz GOYFQQSMGAFJNS-UHFFFAOYSA-N 0 0 176.216 0.139 10 0 ACAERN CC[C@@H](O)[C@H](N)c1nc(C)co1 74311112 572625380 /nfs/dbraw/zinc/62/53/80/572625380.db2.gz LNNITHBXGBBOKA-RQJHMYQMSA-N 0 0 170.212 0.754 10 0 ACAERN O[C@]1([C@H]2CCOC2)CCCOC1 70017288 572625386 /nfs/dbraw/zinc/62/53/86/572625386.db2.gz ZFWQPXFGQAUSRC-DTWKUNHWSA-N 0 0 172.224 0.564 10 0 ACAERN CCOC(=O)[C@]1(NC)CCCOC1 70016003 572625391 /nfs/dbraw/zinc/62/53/91/572625391.db2.gz QNOJVIRBQQJUGA-VIFPVBQESA-N 0 0 187.239 0.318 10 0 ACAERN O[C@@H]1CCO[C@]2(CCCOC2)C1 70018372 572625401 /nfs/dbraw/zinc/62/54/01/572625401.db2.gz RKYBWLQYJNTVPM-RKDXNWHRSA-N 0 0 172.224 0.707 10 0 ACAERN COC(=O)C=CNCc1nccn1C 234578416 572625416 /nfs/dbraw/zinc/62/54/16/572625416.db2.gz UNBWVXUHBGFFQC-ONEGZZNKSA-N 0 0 195.222 0.196 10 0 ACAERN OC[C@H]1CCC=C[C@@H]1O 196845353 572625424 /nfs/dbraw/zinc/62/54/24/572625424.db2.gz CDBXGLWXAVXAES-RQJHMYQMSA-N 0 0 128.171 0.306 10 0 ACAERN O[C@@]1([C@H]2CCOC2)CCCOC1 70017291 572625435 /nfs/dbraw/zinc/62/54/35/572625435.db2.gz ZFWQPXFGQAUSRC-IUCAKERBSA-N 0 0 172.224 0.564 10 0 ACAERN O=C(OCCO)[C@@H]1[C@H]2CCC[C@H]21 308077435 572625448 /nfs/dbraw/zinc/62/54/48/572625448.db2.gz GJMNSCAWJRRRNB-JIGDXULJSA-N 0 0 170.208 0.568 10 0 ACAERN C[C@H](O)CC[C@@H](F)CO 196840483 572625449 /nfs/dbraw/zinc/62/54/49/572625449.db2.gz BGZYIEIFCROGSD-NTSWFWBYSA-N 0 0 136.166 0.478 10 0 ACAERN Cn1nccc1[C@@]1(O)CCCOC1 70017690 572625455 /nfs/dbraw/zinc/62/54/55/572625455.db2.gz LJFNHDLAZUPNOJ-SECBINFHSA-N 0 0 182.223 0.418 10 0 ACAERN CSCCc1nnc(CN)o1 70005408 572625467 /nfs/dbraw/zinc/62/54/67/572625467.db2.gz GUUHKEQVINLMLC-UHFFFAOYSA-N 0 0 173.241 0.434 10 0 ACAERN COC(C)(C)CC1=NO[C@H](CO)C1 234578626 572625471 /nfs/dbraw/zinc/62/54/71/572625471.db2.gz UFONHUVZYVCISM-QMMMGPOBSA-N 0 0 187.239 0.939 10 0 ACAERN OC[C@@H]1CCC=C[C@H]1O 196845342 572625489 /nfs/dbraw/zinc/62/54/89/572625489.db2.gz CDBXGLWXAVXAES-NKWVEPMBSA-N 0 0 128.171 0.306 10 0 ACAERN CO[C@@H](C)C(CO)(CO)C(C)C 238366322 572625539 /nfs/dbraw/zinc/62/55/39/572625539.db2.gz OYBLAQMKSWXXIO-QMMMGPOBSA-N 0 0 176.256 0.648 10 0 ACAERN CCOC(=O)/C=C(\C)CCO 115464264 572625570 /nfs/dbraw/zinc/62/55/70/572625570.db2.gz PVRRILMAXZTNPJ-VOTSOKGWSA-N 0 0 158.197 0.878 10 0 ACAERN CS(=O)(=O)CCC1(CO)CCC1 85037048 572625586 /nfs/dbraw/zinc/62/55/86/572625586.db2.gz MSGJSXMHMSLYQT-UHFFFAOYSA-N 0 0 192.280 0.584 10 0 ACAERN Cc1noc(CN[C@H]2CCCOC2)n1 70013639 572625610 /nfs/dbraw/zinc/62/56/10/572625610.db2.gz 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/nfs/dbraw/zinc/62/57/95/572625795.db2.gz YVDGAWNMHPKROS-UWTATZPHSA-N 0 0 172.106 0.707 10 0 ACAERN CN(Cc1ccnn1C)c1ncc[nH]1 689495972 572625820 /nfs/dbraw/zinc/62/58/20/572625820.db2.gz YESOVYGDBFYWDM-UHFFFAOYSA-N 0 0 191.238 0.780 10 0 ACAERN CCc1nc([C@@]2(N)CCCOC2)no1 70016959 572625846 /nfs/dbraw/zinc/62/58/46/572625846.db2.gz PZYFOMIZSSSWQJ-SECBINFHSA-N 0 0 197.238 0.596 10 0 ACAERN CCCn1nc(C)c(N)c1NCCO 85032460 572625913 /nfs/dbraw/zinc/62/59/13/572625913.db2.gz YSPGREZECBNXJN-UHFFFAOYSA-N 0 0 198.270 0.588 10 0 ACAERN Cn1nnc(CNC(C)(C)C2CC2)n1 236094922 572625959 /nfs/dbraw/zinc/62/59/59/572625959.db2.gz XJFCYOZSHKVJNH-UHFFFAOYSA-N 0 0 195.270 0.488 10 0 ACAERN COC(=O)C=CNCc1cncs1 234578116 572625970 /nfs/dbraw/zinc/62/59/70/572625970.db2.gz MBHGYUULDDTNKY-NSCUHMNNSA-N 0 0 198.247 0.919 10 0 ACAERN COC(C)(C)CC1=NO[C@@H](CO)C1 234578364 572626021 /nfs/dbraw/zinc/62/60/21/572626021.db2.gz UFONHUVZYVCISM-MRVPVSSYSA-N 0 0 187.239 0.939 10 0 ACAERN S=C1NCC[C@@H]2CCCN12 196854256 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/nfs/dbraw/zinc/62/91/37/572629137.db2.gz ZBNDWWSXPQZTKH-QMMMGPOBSA-N 0 0 183.255 0.859 10 0 ACAERN COC[C@@H](CCO)COC(C)=O 238372270 572629150 /nfs/dbraw/zinc/62/91/50/572629150.db2.gz RQCZQHCVHLDBJB-MRVPVSSYSA-N 0 0 176.212 0.195 10 0 ACAERN CSCC[C@H](O)[C@H]1CNC(=O)C1 238367216 572629168 /nfs/dbraw/zinc/62/91/68/572629168.db2.gz ZVLROSXYDLIASJ-RQJHMYQMSA-N 0 0 189.280 0.237 10 0 ACAERN CC1(C)OC[C@H]([C@H]2C[C@H]2CO)O1 306929117 572629381 /nfs/dbraw/zinc/62/93/81/572629381.db2.gz AUDQJVXATOSXSF-BIIVOSGPSA-N 0 0 172.224 0.766 10 0 ACAERN Cc1c[nH]nc1-c1cnc(N)nn1 74308188 572630395 /nfs/dbraw/zinc/63/03/95/572630395.db2.gz BPUQPDFFEDHZIX-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN Cc1cccc([C@@H]2NC(=O)[C@H]2N)c1 74308085 572630952 /nfs/dbraw/zinc/63/09/52/572630952.db2.gz VIPVUMIRJCIGMR-IUCAKERBSA-N 0 0 176.219 0.493 10 0 ACAERN COc1ccccc1[C@@H](O)[C@H](O)CO 238367194 572629473 /nfs/dbraw/zinc/62/94/73/572629473.db2.gz HVYOXIXPMFYUIY-PSASIEDQSA-N 0 0 198.218 0.082 10 0 ACAERN 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/nfs/dbraw/zinc/62/98/32/572629832.db2.gz ZZIUJDKLLUTLGE-SFYZADRCSA-N 0 0 189.255 0.672 10 0 ACAERN O=C1C[C@H](CO)CN1CC1CCC1 70053342 572629856 /nfs/dbraw/zinc/62/98/56/572629856.db2.gz PYPIRGPCUXBULS-VIFPVBQESA-N 0 0 183.251 0.627 10 0 ACAERN CC[C@H](CO)Cc1ncnn1CC 85041536 572631632 /nfs/dbraw/zinc/63/16/32/572631632.db2.gz NTTYUVOFYLEIFU-QMMMGPOBSA-N 0 0 183.255 0.859 10 0 ACAERN Cn1nc(C=O)cc1-c1ncc[nH]1 74308208 572629913 /nfs/dbraw/zinc/62/99/13/572629913.db2.gz FPXMHGUFHNYHMZ-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN Cc1cnc(C=O)n1-c1cc[nH]n1 74308271 572629927 /nfs/dbraw/zinc/62/99/27/572629927.db2.gz APHSYNGDDMJHEA-UHFFFAOYSA-N 0 0 176.179 0.716 10 0 ACAERN COCCCCCCS(N)(=O)=O 70048600 572629930 /nfs/dbraw/zinc/62/99/30/572629930.db2.gz CWTQEZXIJJJBQJ-UHFFFAOYSA-N 0 0 195.284 0.482 10 0 ACAERN Cc1noc(-c2cnncc2N)n1 74307592 572629977 /nfs/dbraw/zinc/62/99/77/572629977.db2.gz OOKDZQVPUPMDGA-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CO[C@H]1C[C@@H](N2CCNC2=O)C1(C)C 234779010 572630057 /nfs/dbraw/zinc/63/00/57/572630057.db2.gz CWJLYSUJYMGMSB-SFYZADRCSA-N 0 0 198.266 0.825 10 0 ACAERN CC[C@@H](CO)CCCS(C)(=O)=O 85041151 572630065 /nfs/dbraw/zinc/63/00/65/572630065.db2.gz RIZIMRIUUOOTOE-MRVPVSSYSA-N 0 0 194.296 0.830 10 0 ACAERN O=C1C[C@H](CO)CN1[C@H]1CCCOC1 70053784 572630067 /nfs/dbraw/zinc/63/00/67/572630067.db2.gz MWOZTNYSXRXOHJ-IUCAKERBSA-N 0 0 199.250 0.006 10 0 ACAERN Cc1c[nH]nc1-c1cc(C=O)n[nH]1 74308213 572631679 /nfs/dbraw/zinc/63/16/79/572631679.db2.gz JNPDVCMMJHUGGZ-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN CO[C@@H](C(C)C)[C@@H](C(=O)[O-])[NH+](C)C 238364925 572630128 /nfs/dbraw/zinc/63/01/28/572630128.db2.gz ZZIUJDKLLUTLGE-YUMQZZPRSA-N 0 0 189.255 0.672 10 0 ACAERN Nc1c(-c2cnco2)cc[nH]c1=O 74307676 572630140 /nfs/dbraw/zinc/63/01/40/572630140.db2.gz WJRJRYPNLYRVIH-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN CC[C@H](CO)CCCS(C)(=O)=O 85041150 572630167 /nfs/dbraw/zinc/63/01/67/572630167.db2.gz RIZIMRIUUOOTOE-QMMMGPOBSA-N 0 0 194.296 0.830 10 0 ACAERN CCP(OCCO)OCCO 115832966 572630187 /nfs/dbraw/zinc/63/01/87/572630187.db2.gz CEAULFJHJRLUIO-UHFFFAOYSA-N 0 0 182.156 0.336 10 0 ACAERN COC(=O)[C@H](OC)c1[nH]cnc1C 238364544 572631714 /nfs/dbraw/zinc/63/17/14/572631714.db2.gz DPNAZPQOGUOFKT-SSDOTTSWSA-N 0 0 184.195 0.579 10 0 ACAERN C[C@@H](O)c1cccnc1-n1cncn1 235269135 572630223 /nfs/dbraw/zinc/63/02/23/572630223.db2.gz ZTUVUBZZLUJPLW-SSDOTTSWSA-N 0 0 190.206 0.716 10 0 ACAERN O=C1C[C@H](CO)CN1C1CCC1 70053677 572630235 /nfs/dbraw/zinc/63/02/35/572630235.db2.gz KMMYYVHJMMVCKE-ZETCQYMHSA-N 0 0 169.224 0.380 10 0 ACAERN NCC(=O)c1cc2cncnc2[nH]1 74308199 572630284 /nfs/dbraw/zinc/63/02/84/572630284.db2.gz UBYAOGKWXQTDGN-UHFFFAOYSA-N 0 0 176.179 0.099 10 0 ACAERN CC[C@@H](CO)CCS(C)(=O)=O 85041276 572631667 /nfs/dbraw/zinc/63/16/67/572631667.db2.gz NNRKIJRPSKDPGV-SSDOTTSWSA-N 0 0 180.269 0.440 10 0 ACAERN COC[C@@H](CCO)CCC(=O)OC 238372250 572630354 /nfs/dbraw/zinc/63/03/54/572630354.db2.gz MJSRZJIGBDHPRR-MRVPVSSYSA-N 0 0 190.239 0.585 10 0 ACAERN Cc1cc(O)ccc1-c1nnnn1C 687940047 572630359 /nfs/dbraw/zinc/63/03/59/572630359.db2.gz RIXAQVPZCVDLMA-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN NC(=O)Cc1ncc2occc2n1 74307743 572631856 /nfs/dbraw/zinc/63/18/56/572631856.db2.gz VRBDDAVTYMMMFP-UHFFFAOYSA-N 0 0 177.163 0.251 10 0 ACAERN Cc1cnc(-c2cnc(N)nn2)o1 74307629 572631669 /nfs/dbraw/zinc/63/16/69/572631669.db2.gz UUTXFTBKEMTPPE-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN C/C=C\COCCO 115865006 572630435 /nfs/dbraw/zinc/63/04/35/572630435.db2.gz DQVQUBQBNBADRW-IHWYPQMZSA-N 0 0 116.160 0.571 10 0 ACAERN Cc1cnc(-n2ccnc2C=O)o1 74307696 572630450 /nfs/dbraw/zinc/63/04/50/572630450.db2.gz XPTGOOHWLCEFAY-UHFFFAOYSA-N 0 0 177.163 0.981 10 0 ACAERN CC1(C)C[C@H]1N1C[C@H](CO)CC1=O 70054186 572630498 /nfs/dbraw/zinc/63/04/98/572630498.db2.gz ZAAZIELDDWXKPW-HTQZYQBOSA-N 0 0 183.251 0.626 10 0 ACAERN NC(=O)CN[C@H]1COc2ccccc21 70068908 572630530 /nfs/dbraw/zinc/63/05/30/572630530.db2.gz ZMYAHWFPTRPZQK-QMMMGPOBSA-N 0 0 192.218 0.195 10 0 ACAERN Cc1cc(-c2n[nH]cc2C=O)n[nH]1 74308303 572630606 /nfs/dbraw/zinc/63/06/06/572630606.db2.gz JOAWVXUIOQLZGN-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN O=C1C[C@@H](CO)CN1[C@@H]1CCCOC1 70053782 572630556 /nfs/dbraw/zinc/63/05/56/572630556.db2.gz MWOZTNYSXRXOHJ-RKDXNWHRSA-N 0 0 199.250 0.006 10 0 ACAERN CC[C@H](CO)Cc1cnn(C)c1 85041102 572630557 /nfs/dbraw/zinc/63/05/57/572630557.db2.gz MOQANXJCQNHTKF-QMMMGPOBSA-N 0 0 168.240 0.981 10 0 ACAERN CC[C@@H](CO)Cc1ncnn1C 85041359 572633025 /nfs/dbraw/zinc/63/30/25/572633025.db2.gz IMHLEXMEENYOTI-SSDOTTSWSA-N 0 0 169.228 0.376 10 0 ACAERN C[C@@H]1C[C@H]1N1C[C@H](CO)CC1=O 70053669 572630573 /nfs/dbraw/zinc/63/05/73/572630573.db2.gz OYRPBOVEFIOREY-BWZBUEFSSA-N 0 0 169.224 0.236 10 0 ACAERN Cc1ncoc1-c1cnnc(N)n1 74307606 572630579 /nfs/dbraw/zinc/63/05/79/572630579.db2.gz XNNVJWSQIKZOEE-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN Cn1nccc1-c1cc(C=O)n[nH]1 74308212 572631941 /nfs/dbraw/zinc/63/19/41/572631941.db2.gz BOCSRWFZANWBFC-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN CN1CCc2c(C=O)cncc2C1 74308121 572630402 /nfs/dbraw/zinc/63/04/02/572630402.db2.gz VNKNCEFFUORQLZ-UHFFFAOYSA-N 0 0 176.219 0.882 10 0 ACAERN CC(C)[C@H](CO)Cc1ncnn1C 85040866 572630406 /nfs/dbraw/zinc/63/04/06/572630406.db2.gz OGMPBHOIDAHCJA-QMMMGPOBSA-N 0 0 183.255 0.622 10 0 ACAERN CCOCC[C@]1(CO)CCOC1 85041782 572630411 /nfs/dbraw/zinc/63/04/11/572630411.db2.gz BWZALMXBDPEIDN-SECBINFHSA-N 0 0 174.240 0.812 10 0 ACAERN CN1CCc2cncc(C=O)c2C1 74308122 572630415 /nfs/dbraw/zinc/63/04/15/572630415.db2.gz ZWSOWNNRFYTVTO-UHFFFAOYSA-N 0 0 176.219 0.882 10 0 ACAERN CC(=O)c1nc(N)c2cccn2n1 74308225 572630635 /nfs/dbraw/zinc/63/06/35/572630635.db2.gz BOHBSTCJVFMPLB-UHFFFAOYSA-N 0 0 176.179 0.514 10 0 ACAERN Cc1nc(-c2cc[nH]n2)[nH]c1C=O 74308280 572630651 /nfs/dbraw/zinc/63/06/51/572630651.db2.gz KWNNIERAHGROKG-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN COc1cccc(CC(=O)C(N)=O)c1 238367189 572630687 /nfs/dbraw/zinc/63/06/87/572630687.db2.gz UOLOEFHZEODTCL-UHFFFAOYSA-N 0 0 193.202 0.292 10 0 ACAERN Cc1cccc([C@H]2NC(=O)[C@@H]2N)c1 74308086 572630723 /nfs/dbraw/zinc/63/07/23/572630723.db2.gz VIPVUMIRJCIGMR-RKDXNWHRSA-N 0 0 176.219 0.493 10 0 ACAERN COC(=O)C[C@H](N)c1ncccc1N 238365194 572631724 /nfs/dbraw/zinc/63/17/24/572631724.db2.gz PJZIWJIEBQTJHA-ZETCQYMHSA-N 0 0 195.222 0.227 10 0 ACAERN COc1ccc(N)cc1N(C)CCO 238366466 572630767 /nfs/dbraw/zinc/63/07/67/572630767.db2.gz ULNOWTITFIQBLW-UHFFFAOYSA-N 0 0 196.250 0.706 10 0 ACAERN CC(C)[C@H](CO)CCS(C)(=O)=O 85040800 572630805 /nfs/dbraw/zinc/63/08/05/572630805.db2.gz IKFVNAPYLUCVDD-QMMMGPOBSA-N 0 0 194.296 0.686 10 0 ACAERN Cc1cnc(C=O)n1-c1ccon1 74307699 572630835 /nfs/dbraw/zinc/63/08/35/572630835.db2.gz QUDOJVONVDMJCK-UHFFFAOYSA-N 0 0 177.163 0.981 10 0 ACAERN Cc1oncc1-c1cnnc(N)n1 74307608 572630924 /nfs/dbraw/zinc/63/09/24/572630924.db2.gz QAVBDRLEGNTPPB-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN Nc1ccc(-n2cnnc2)cc1O 74308217 572630937 /nfs/dbraw/zinc/63/09/37/572630937.db2.gz CNROALLNBXKAMB-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN O=C1CCN2CCOCC[C@@H]12 28546866 572630944 /nfs/dbraw/zinc/63/09/44/572630944.db2.gz GIHUHNXJBMAJJP-ZETCQYMHSA-N 0 0 155.197 0.050 10 0 ACAERN COc1ccccc1[C@@H](O)[C@@H](O)CO 238367117 572630997 /nfs/dbraw/zinc/63/09/97/572630997.db2.gz HVYOXIXPMFYUIY-WCBMZHEXSA-N 0 0 198.218 0.082 10 0 ACAERN O=C1CN(Cc2ccccn2)C(=O)N1 70064679 572631012 /nfs/dbraw/zinc/63/10/12/572631012.db2.gz SEEPEKMKVIVWAU-UHFFFAOYSA-N 0 0 191.190 0.133 10 0 ACAERN CO[C@@H](C)CC(=O)CCCO 238366544 572631017 /nfs/dbraw/zinc/63/10/17/572631017.db2.gz WWWMUUPWLGKBBX-ZETCQYMHSA-N 0 0 160.213 0.753 10 0 ACAERN CCC[C@@H](CO)Cc1ncnn1C 85040401 572631019 /nfs/dbraw/zinc/63/10/19/572631019.db2.gz XFHNIJJSDWIMIF-MRVPVSSYSA-N 0 0 183.255 0.766 10 0 ACAERN COC(=O)CNc1nccc(C)c1N 70062594 572631081 /nfs/dbraw/zinc/63/10/81/572631081.db2.gz WBYAQXUEZLUCRA-UHFFFAOYSA-N 0 0 195.222 0.557 10 0 ACAERN O=Cc1c[nH]nc1Cc1ccon1 74307666 572631086 /nfs/dbraw/zinc/63/10/86/572631086.db2.gz HCRNFLRLWKHBIN-UHFFFAOYSA-N 0 0 177.163 0.801 10 0 ACAERN O=C1C[C@@H](CO)CN1CC1CCC1 70053339 572631093 /nfs/dbraw/zinc/63/10/93/572631093.db2.gz PYPIRGPCUXBULS-SECBINFHSA-N 0 0 183.251 0.627 10 0 ACAERN Cc1cccc([C@H]2NC(=O)[C@H]2N)c1 74308084 572631124 /nfs/dbraw/zinc/63/11/24/572631124.db2.gz VIPVUMIRJCIGMR-DTWKUNHWSA-N 0 0 176.219 0.493 10 0 ACAERN Cc1oc(C=O)cc1-n1cnnc1 74307651 572631145 /nfs/dbraw/zinc/63/11/45/572631145.db2.gz FDZHWHRNUNAMTF-UHFFFAOYSA-N 0 0 177.163 0.981 10 0 ACAERN COCCOc1nccc(C)c1N 70063114 572631171 /nfs/dbraw/zinc/63/11/71/572631171.db2.gz VARUEZQIKRXAEY-UHFFFAOYSA-N 0 0 182.223 0.997 10 0 ACAERN Cn1ccnc1-c1cnncc1N 74308696 572631160 /nfs/dbraw/zinc/63/11/60/572631160.db2.gz RCEXTBLWBRYAJY-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN O=Cc1c[nH]nc1Cc1cocn1 74307664 572631174 /nfs/dbraw/zinc/63/11/74/572631174.db2.gz KCAKMIXYXDNEKQ-UHFFFAOYSA-N 0 0 177.163 0.801 10 0 ACAERN Cn1ccc(-n2ccnc2C=O)n1 74308262 572631182 /nfs/dbraw/zinc/63/11/82/572631182.db2.gz NEUVJOGZTYWPBI-UHFFFAOYSA-N 0 0 176.179 0.418 10 0 ACAERN Cc1cc(-c2cc(C=O)n[nH]2)n[nH]1 74308215 572631185 /nfs/dbraw/zinc/63/11/85/572631185.db2.gz OSCTXTSTYSYVOS-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN CC1(C)C[C@@H]1N1C[C@@H](CO)CC1=O 70054188 572631229 /nfs/dbraw/zinc/63/12/29/572631229.db2.gz ZAAZIELDDWXKPW-YUMQZZPRSA-N 0 0 183.251 0.626 10 0 ACAERN CC[C@@H](CO)CCS(=O)(=O)CC 85041388 572631239 /nfs/dbraw/zinc/63/12/39/572631239.db2.gz SQHKAFWTFAUREE-MRVPVSSYSA-N 0 0 194.296 0.830 10 0 ACAERN Cc1cccc([C@@H]2NC(=O)[C@@H]2N)c1 74308089 572631258 /nfs/dbraw/zinc/63/12/58/572631258.db2.gz VIPVUMIRJCIGMR-BDAKNGLRSA-N 0 0 176.219 0.493 10 0 ACAERN Cn1ccc(Nc2ncc[nH]2)n1 236102579 572631275 /nfs/dbraw/zinc/63/12/75/572631275.db2.gz MJCHXJOEOZBQRG-UHFFFAOYSA-N 0 0 163.184 0.887 10 0 ACAERN Cc1cc[nH+]c(N(C)CC(=O)[O-])c1N 70062934 572631324 /nfs/dbraw/zinc/63/13/24/572631324.db2.gz PHVBJXASODNHBB-UHFFFAOYSA-N 0 0 195.222 0.493 10 0 ACAERN CC[C@H](CO)Cc1ncnn1C 85041357 572631346 /nfs/dbraw/zinc/63/13/46/572631346.db2.gz IMHLEXMEENYOTI-ZETCQYMHSA-N 0 0 169.228 0.376 10 0 ACAERN Cn1cc(CC(=O)CC2CC2)nn1 236105644 572631356 /nfs/dbraw/zinc/63/13/56/572631356.db2.gz AIWCPIHYOOCCPO-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN Cc1cc(C)c2c(n1)CNCC2=O 74308080 572631364 /nfs/dbraw/zinc/63/13/64/572631364.db2.gz NSJPHXNRUNCJIP-UHFFFAOYSA-N 0 0 176.219 0.984 10 0 ACAERN Cc1nc(-c2nc(C=O)c[nH]2)c[nH]1 74308230 572631378 /nfs/dbraw/zinc/63/13/78/572631378.db2.gz MAKVLTWMPPEFHG-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN COc1ccccc1[C@@H](OC)C(N)=O 238365297 572631423 /nfs/dbraw/zinc/63/14/23/572631423.db2.gz BPTFJUROSGCZSS-SECBINFHSA-N 0 0 195.218 0.868 10 0 ACAERN COC(=O)C[C@H](N)c1occc1N 238365307 572631482 /nfs/dbraw/zinc/63/14/82/572631482.db2.gz MYGGVFKDCQFXJI-LURJTMIESA-N 0 0 184.195 0.425 10 0 ACAERN Cc1cc(-n2ccnc2C=O)no1 74307694 572631500 /nfs/dbraw/zinc/63/15/00/572631500.db2.gz UUDRMXDFGBUNTF-UHFFFAOYSA-N 0 0 177.163 0.981 10 0 ACAERN CC(C)C[C@H](O)[C@@H]([NH3+])CC(=O)[O-] 74308666 572631503 /nfs/dbraw/zinc/63/15/03/572631503.db2.gz ATFATVXCQWSSHE-BQBZGAKWSA-N 0 0 175.228 0.195 10 0 ACAERN Cc1c[nH]nc1-c1cnnc(N)n1 74308168 572631515 /nfs/dbraw/zinc/63/15/15/572631515.db2.gz AXANUNQTCVTKKQ-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN CC(C)C[C@H](O)[C@H]([NH3+])CC(=O)[O-] 74308663 572631539 /nfs/dbraw/zinc/63/15/39/572631539.db2.gz ATFATVXCQWSSHE-RQJHMYQMSA-N 0 0 175.228 0.195 10 0 ACAERN O=c1ccc(CNCC(F)F)n[nH]1 236119267 572635158 /nfs/dbraw/zinc/63/51/58/572635158.db2.gz AAHRPLRVWZBVHX-UHFFFAOYSA-N 0 0 189.165 0.125 10 0 ACAERN Cc1cc(=O)[nH]c(-n2cnnc2)n1 74307589 572631571 /nfs/dbraw/zinc/63/15/71/572631571.db2.gz CWXOZQULQJDFCZ-UHFFFAOYSA-N 0 0 177.167 0.071 10 0 ACAERN Cc1cc(-c2nonc2N)ncn1 74307623 572631640 /nfs/dbraw/zinc/63/16/40/572631640.db2.gz UBUDMOQEXUZVFW-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN Cc1oc(-n2cnnc2)cc1C=O 74307654 572631647 /nfs/dbraw/zinc/63/16/47/572631647.db2.gz ODGSVGOBAVHWFE-UHFFFAOYSA-N 0 0 177.163 0.981 10 0 ACAERN COC(=O)CNc1cc(C)cnn1 234513247 572631653 /nfs/dbraw/zinc/63/16/53/572631653.db2.gz LIQLZQXBEACEFK-UHFFFAOYSA-N 0 0 181.195 0.370 10 0 ACAERN CC[C@H](CO)CCS(=O)(=O)CC 85041385 572631685 /nfs/dbraw/zinc/63/16/85/572631685.db2.gz SQHKAFWTFAUREE-QMMMGPOBSA-N 0 0 194.296 0.830 10 0 ACAERN C[C@@H]1C[C@@H]1N1C[C@H](CO)CC1=O 70053663 572631733 /nfs/dbraw/zinc/63/17/33/572631733.db2.gz OYRPBOVEFIOREY-PRJMDXOYSA-N 0 0 169.224 0.236 10 0 ACAERN Cc1cnc(C=O)n1-c1ncco1 74307702 572631779 /nfs/dbraw/zinc/63/17/79/572631779.db2.gz VKXUKNJGFOWHIK-UHFFFAOYSA-N 0 0 177.163 0.981 10 0 ACAERN Cn1cc(-c2cnncc2N)cn1 74308700 572631800 /nfs/dbraw/zinc/63/18/00/572631800.db2.gz OWNFWAIULMMCPA-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(C)[C@@H](CO)CCS(C)(=O)=O 85040802 572631846 /nfs/dbraw/zinc/63/18/46/572631846.db2.gz IKFVNAPYLUCVDD-MRVPVSSYSA-N 0 0 194.296 0.686 10 0 ACAERN Cn1cc(CC(=O)[C@@H](O)C2CC2)cn1 236107572 572631893 /nfs/dbraw/zinc/63/18/93/572631893.db2.gz FEVLWCAATCHNHP-JTQLQIEISA-N 0 0 194.234 0.303 10 0 ACAERN O=Cc1[nH]nc(Cl)c1[N+](=O)[O-] 74308445 572631916 /nfs/dbraw/zinc/63/19/16/572631916.db2.gz IWUQCXAWEJKWFX-UHFFFAOYSA-N 0 0 175.531 0.784 10 0 ACAERN CCOCC[C@@]1(CO)CCOC1 85041783 572631997 /nfs/dbraw/zinc/63/19/97/572631997.db2.gz BWZALMXBDPEIDN-VIFPVBQESA-N 0 0 174.240 0.812 10 0 ACAERN Cc1n[nH]nc1-c1ncncc1N 74308164 572632019 /nfs/dbraw/zinc/63/20/19/572632019.db2.gz CBGAFQJHQTYJOE-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN CC1(C)C[C@H]1N1C[C@@H](CO)CC1=O 70054191 572632025 /nfs/dbraw/zinc/63/20/25/572632025.db2.gz ZAAZIELDDWXKPW-JGVFFNPUSA-N 0 0 183.251 0.626 10 0 ACAERN Cc1cnc(C=O)n1-c1cn[nH]c1 74308264 572632029 /nfs/dbraw/zinc/63/20/29/572632029.db2.gz ABKFLUQHOYMQTB-UHFFFAOYSA-N 0 0 176.179 0.716 10 0 ACAERN CC(C)C[C@@H](O)[C@H]([NH3+])CC(=O)[O-] 74308664 572632039 /nfs/dbraw/zinc/63/20/39/572632039.db2.gz ATFATVXCQWSSHE-RNFRBKRXSA-N 0 0 175.228 0.195 10 0 ACAERN NCC(=O)c1c[nH]c2nccnc12 74308257 572632050 /nfs/dbraw/zinc/63/20/50/572632050.db2.gz IPUSWRHPSJWONO-UHFFFAOYSA-N 0 0 176.179 0.099 10 0 ACAERN Nc1c(-c2ncco2)cc[nH]c1=O 74307678 572632093 /nfs/dbraw/zinc/63/20/93/572632093.db2.gz YXEHUUXZKFCOKJ-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Cc1n[nH]cc1-c1cnc(N)nn1 74308192 572632120 /nfs/dbraw/zinc/63/21/20/572632120.db2.gz WFYUBONCGWDDQE-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN CC(=O)N[C@H](C)/C=C/COC(C)=O 238372793 572632128 /nfs/dbraw/zinc/63/21/28/572632128.db2.gz OVZKFOJGULXWRI-SMMXGFFBSA-N 0 0 185.223 0.630 10 0 ACAERN Nc1c(-c2cnoc2)cc[nH]c1=O 74307680 572632920 /nfs/dbraw/zinc/63/29/20/572632920.db2.gz JGQCRNDVFVUNON-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN COC[C@@H](CO)C(=O)C(C)(C)C 238372731 572632219 /nfs/dbraw/zinc/63/22/19/572632219.db2.gz VAEXVLOMAXCJNE-SSDOTTSWSA-N 0 0 174.240 0.857 10 0 ACAERN Cc1ccnc(Cn2nncc2N)n1 713434696 572632247 /nfs/dbraw/zinc/63/22/47/572632247.db2.gz CWAWGLGBEYLPJA-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN C[C@@H](CO)C(CCO)[C@@H](C)CO 238368639 572632250 /nfs/dbraw/zinc/63/22/50/572632250.db2.gz WFQBWIWIDZUJAG-YUMQZZPRSA-N 0 0 176.256 0.242 10 0 ACAERN Cc1cnc(CNC2CN(C)C2)n1C 713435194 572632255 /nfs/dbraw/zinc/63/22/55/572632255.db2.gz JHGBBKDTOJCFFP-UHFFFAOYSA-N 0 0 194.282 0.132 10 0 ACAERN Cc1c[nH]c(-c2cnnc(N)n2)n1 74308170 572632259 /nfs/dbraw/zinc/63/22/59/572632259.db2.gz WBPQLNCPSHOMGR-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN Nc1noc(Cc2cccnc2)n1 74308221 572632272 /nfs/dbraw/zinc/63/22/72/572632272.db2.gz KOXRPRJLKXRNKR-UHFFFAOYSA-N 0 0 176.179 0.638 10 0 ACAERN NCC(=O)c1c[nH]c2cncnc12 74308259 572632277 /nfs/dbraw/zinc/63/22/77/572632277.db2.gz DLJIGZPHUGHIFV-UHFFFAOYSA-N 0 0 176.179 0.099 10 0 ACAERN COCC[C@@H](C)C(=O)C(=O)OC 238367584 572632324 /nfs/dbraw/zinc/63/23/24/572632324.db2.gz QHBHMHUKAFHJEL-ZCFIWIBFSA-N 0 0 174.196 0.401 10 0 ACAERN Cc1ncncc1-c1nonc1N 74307619 572632369 /nfs/dbraw/zinc/63/23/69/572632369.db2.gz OFUDKEJRBQWDLI-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CSCON(C[C@H](C)O)N=O 238369061 572632376 /nfs/dbraw/zinc/63/23/76/572632376.db2.gz RSCGDQREFHHHBI-YFKPBYRVSA-N 0 0 180.229 0.603 10 0 ACAERN Cc1cc(-c2cnc(N)nn2)on1 74307628 572632384 /nfs/dbraw/zinc/63/23/84/572632384.db2.gz SWHJDNWQOJWIMN-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN COC(=O)c1occc1[C@H]([NH3+])C(=O)[O-] 238368984 572632393 /nfs/dbraw/zinc/63/23/93/572632393.db2.gz WMMPSKKUUOWFHN-YFKPBYRVSA-N 0 0 199.162 0.151 10 0 ACAERN Nc1cnnn1CCC1(O)CCC1 713435199 572632394 /nfs/dbraw/zinc/63/23/94/572632394.db2.gz INTGUWBQKKALOV-UHFFFAOYSA-N 0 0 182.227 0.165 10 0 ACAERN CC(C)(C)CCN1CC(=O)NC1=O 70064643 572632395 /nfs/dbraw/zinc/63/23/95/572632395.db2.gz KHXDPTRKYWMHDO-UHFFFAOYSA-N 0 0 184.239 0.974 10 0 ACAERN [NH3+]Cc1n[nH]nc1-c1ccccn1 74308689 572632933 /nfs/dbraw/zinc/63/29/33/572632933.db2.gz HHRUOJDRRLHETG-UHFFFAOYSA-N 0 0 175.195 0.325 10 0 ACAERN CO[C@@H](C)Cc1nc(C(N)=O)c(C)o1 238367912 572632434 /nfs/dbraw/zinc/63/24/34/572632434.db2.gz QLYMLPQZCXWZSW-YFKPBYRVSA-N 0 0 198.222 0.659 10 0 ACAERN COCCC[C@]1(CO)CCOC1 85042016 572632441 /nfs/dbraw/zinc/63/24/41/572632441.db2.gz RRWPKPAQBSETRQ-SECBINFHSA-N 0 0 174.240 0.812 10 0 ACAERN O=C1CCN2CCOCC[C@H]12 28546865 572632468 /nfs/dbraw/zinc/63/24/68/572632468.db2.gz GIHUHNXJBMAJJP-SSDOTTSWSA-N 0 0 155.197 0.050 10 0 ACAERN O=Cc1cc(-c2cncnn2)on1 74308423 572632484 /nfs/dbraw/zinc/63/24/84/572632484.db2.gz ZYDCNTPGAYCQST-UHFFFAOYSA-N 0 0 176.135 0.339 10 0 ACAERN CC(=O)CN1CCC(=O)CC1 48013836 572632513 /nfs/dbraw/zinc/63/25/13/572632513.db2.gz QRKHFZZFEIJWPJ-UHFFFAOYSA-N 0 0 155.197 0.240 10 0 ACAERN Cc1coc(-n2ccnc2C=O)n1 74307697 572632516 /nfs/dbraw/zinc/63/25/16/572632516.db2.gz OFHNMGIESUSUEW-UHFFFAOYSA-N 0 0 177.163 0.981 10 0 ACAERN COC(=O)C[C@H](O)[C@@H]1CCCO1 238368015 572632521 /nfs/dbraw/zinc/63/25/21/572632521.db2.gz LBFWQLXLQPJATQ-BQBZGAKWSA-N 0 0 174.196 0.089 10 0 ACAERN NCc1ncc(-c2ccco2)nn1 74308288 572632541 /nfs/dbraw/zinc/63/25/41/572632541.db2.gz BSEAUGBJAZIDMZ-UHFFFAOYSA-N 0 0 176.179 0.590 10 0 ACAERN O=Cc1cn[nH]c1Cc1ncco1 74307663 572632547 /nfs/dbraw/zinc/63/25/47/572632547.db2.gz VWCVEKSANYCJHU-UHFFFAOYSA-N 0 0 177.163 0.801 10 0 ACAERN O=C1C[C@H](CO)CN1[C@@H]1CCCOC1 70053787 572632572 /nfs/dbraw/zinc/63/25/72/572632572.db2.gz MWOZTNYSXRXOHJ-DTWKUNHWSA-N 0 0 199.250 0.006 10 0 ACAERN Cc1cnc(C=O)n1-c1ncc[nH]1 74308270 572632610 /nfs/dbraw/zinc/63/26/10/572632610.db2.gz WYFVUWVPEYXIKN-UHFFFAOYSA-N 0 0 176.179 0.716 10 0 ACAERN C[C@@H](CCO)[N@@H+]1CCC[C@@H]1C(=O)[O-] 238368361 572632614 /nfs/dbraw/zinc/63/26/14/572632614.db2.gz HTWRBUSKGPFXBW-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN O=C1C[C@@H](CO)CN1C1CCC1 70053674 572632650 /nfs/dbraw/zinc/63/26/50/572632650.db2.gz KMMYYVHJMMVCKE-SSDOTTSWSA-N 0 0 169.224 0.380 10 0 ACAERN O=C1C[C@@H](CO)CN1C1CCOCC1 70053489 572632663 /nfs/dbraw/zinc/63/26/63/572632663.db2.gz SMWGEVNBAZKEIA-MRVPVSSYSA-N 0 0 199.250 0.006 10 0 ACAERN Cn1cncc1-c1cnncc1N 74308699 572632673 /nfs/dbraw/zinc/63/26/73/572632673.db2.gz GYDDAFWGEFKNIR-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](C)OC(C)C 238369757 572632693 /nfs/dbraw/zinc/63/26/93/572632693.db2.gz HBQPMNBLWPFUBU-RQJHMYQMSA-N 0 0 175.228 0.300 10 0 ACAERN Cc1c[nH]nc1-c1n[nH]cc1C=O 74308227 572632704 /nfs/dbraw/zinc/63/27/04/572632704.db2.gz OSPYKPLXAUJHNR-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN Cn1nccc1-n1ccnc1C=O 74308265 572632714 /nfs/dbraw/zinc/63/27/14/572632714.db2.gz DKPKLTIRULTVKG-UHFFFAOYSA-N 0 0 176.179 0.418 10 0 ACAERN Cc1cc(-n2ccnc2C=O)[nH]n1 74308268 572632727 /nfs/dbraw/zinc/63/27/27/572632727.db2.gz QXCXQTINLLXATE-UHFFFAOYSA-N 0 0 176.179 0.716 10 0 ACAERN CC(=O)O[C@@H]1CC[C@@H](O)O[C@H]1C 48016003 572632743 /nfs/dbraw/zinc/63/27/43/572632743.db2.gz NNWBJOVUTCFRGH-ARDNSNSESA-N 0 0 174.196 0.435 10 0 ACAERN Cc1ncc(-c2nonc2N)cn1 74307626 572632748 /nfs/dbraw/zinc/63/27/48/572632748.db2.gz HWQIMLVYBIRPCR-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN NCC(=O)c1nc2ccc[nH]c-2n1 74308204 572632783 /nfs/dbraw/zinc/63/27/83/572632783.db2.gz YEACOVXULHQIMU-UHFFFAOYSA-N 0 0 176.179 0.099 10 0 ACAERN NCC(=O)c1cc2ncncc2[nH]1 74308197 572632818 /nfs/dbraw/zinc/63/28/18/572632818.db2.gz VVRYYXIKNJLJRT-UHFFFAOYSA-N 0 0 176.179 0.099 10 0 ACAERN COC(=O)C[C@H](O)[C@H]1CC1(C)C 238368378 572632825 /nfs/dbraw/zinc/63/28/25/572632825.db2.gz FCBXXPORWYCWDD-RQJHMYQMSA-N 0 0 172.224 0.957 10 0 ACAERN Cn1nccc1-c1cnncc1N 74308697 572632838 /nfs/dbraw/zinc/63/28/38/572632838.db2.gz QOMHJBPXQCNZIJ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1n[nH]cc1-c1n[nH]cc1C=O 74308296 572632859 /nfs/dbraw/zinc/63/28/59/572632859.db2.gz KWFABCMDRQHQLI-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN O=C1C[C@H](CO)CN1C1CCOCC1 70053491 572632870 /nfs/dbraw/zinc/63/28/70/572632870.db2.gz SMWGEVNBAZKEIA-QMMMGPOBSA-N 0 0 199.250 0.006 10 0 ACAERN COC(=O)/C=C\F 115865688 572632894 /nfs/dbraw/zinc/63/28/94/572632894.db2.gz DIDZABFEHPIBBM-IHWYPQMZSA-N 0 0 104.080 0.643 10 0 ACAERN O=C1NC[C@H]2CCCCCN12 28546926 572632997 /nfs/dbraw/zinc/63/29/97/572632997.db2.gz JDKKDTQKJRFNLI-SSDOTTSWSA-N 0 0 154.213 0.954 10 0 ACAERN O=C1C[C@@H](CO)CN1[C@H]1CCCOC1 70053781 572632998 /nfs/dbraw/zinc/63/29/98/572632998.db2.gz MWOZTNYSXRXOHJ-BDAKNGLRSA-N 0 0 199.250 0.006 10 0 ACAERN COC1CC(c2oc(=O)[nH]c2N)C1 714517737 572633084 /nfs/dbraw/zinc/63/30/84/572633084.db2.gz CUVCASFRAFYYET-WRVKLSGPSA-N 0 0 184.195 0.497 10 0 ACAERN O=C(CCn1cccn1)N1CC1 308080803 572633097 /nfs/dbraw/zinc/63/30/97/572633097.db2.gz IPLHHCLULSGSNQ-UHFFFAOYSA-N 0 0 165.196 0.115 10 0 ACAERN CCC[C@H](CO)Cc1ncnn1C 85040398 572633126 /nfs/dbraw/zinc/63/31/26/572633126.db2.gz XFHNIJJSDWIMIF-QMMMGPOBSA-N 0 0 183.255 0.766 10 0 ACAERN COC(=O)CNc1ccc(N)c(N)c1 234514941 572633195 /nfs/dbraw/zinc/63/31/95/572633195.db2.gz QXCZXHSBZUJSQC-UHFFFAOYSA-N 0 0 195.222 0.436 10 0 ACAERN CC[C@@H](CO)Cc1ncnn1CC 85041537 572633244 /nfs/dbraw/zinc/63/32/44/572633244.db2.gz NTTYUVOFYLEIFU-MRVPVSSYSA-N 0 0 183.255 0.859 10 0 ACAERN C[C@@H](CCO)[N@@H+]1CC[C@@H](C(=O)[O-])C1 238368509 572633248 /nfs/dbraw/zinc/63/32/48/572633248.db2.gz HBQKSHWYRSJWRG-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN CC[C@H](CO)CCS(C)(=O)=O 85041274 572633253 /nfs/dbraw/zinc/63/32/53/572633253.db2.gz NNRKIJRPSKDPGV-ZETCQYMHSA-N 0 0 180.269 0.440 10 0 ACAERN CC(C)(C)C(=O)CN1C(=O)CCC1=O 48103075 572637220 /nfs/dbraw/zinc/63/72/20/572637220.db2.gz XFKBTOXQBLLEQQ-UHFFFAOYSA-N 0 0 197.234 0.751 10 0 ACAERN CO[C@@H](C1CCCC1)[C@@H]([NH3+])C(=O)[O-] 238372657 572633318 /nfs/dbraw/zinc/63/33/18/572633318.db2.gz QGRNYYBYUADJLR-SFYZADRCSA-N 0 0 187.239 0.604 10 0 ACAERN CC[C@@H](CO)Cc1cnn(C)c1 85041104 572633365 /nfs/dbraw/zinc/63/33/65/572633365.db2.gz MOQANXJCQNHTKF-MRVPVSSYSA-N 0 0 168.240 0.981 10 0 ACAERN CC1(C)C[C@@H]1N1C[C@H](CO)CC1=O 70054185 572633369 /nfs/dbraw/zinc/63/33/69/572633369.db2.gz ZAAZIELDDWXKPW-SFYZADRCSA-N 0 0 183.251 0.626 10 0 ACAERN COCCC[C@@]1(CO)CCOC1 85042017 572633396 /nfs/dbraw/zinc/63/33/96/572633396.db2.gz RRWPKPAQBSETRQ-VIFPVBQESA-N 0 0 174.240 0.812 10 0 ACAERN CC(C)[C@@H](CO)Cc1ncnn1C 85040867 572633400 /nfs/dbraw/zinc/63/34/00/572633400.db2.gz OGMPBHOIDAHCJA-MRVPVSSYSA-N 0 0 183.255 0.622 10 0 ACAERN COC(=O)c1oc(CO)cc1CO 238367758 572633500 /nfs/dbraw/zinc/63/35/00/572633500.db2.gz AMIUJCUWOLPGSU-UHFFFAOYSA-N 0 0 186.163 0.051 10 0 ACAERN COc1ccc(NC(CO)CO)cc1 238372608 572633506 /nfs/dbraw/zinc/63/35/06/572633506.db2.gz CFZRDCHYIGHDDB-UHFFFAOYSA-N 0 0 197.234 0.460 10 0 ACAERN Nn1cnc2c1CCc1occc1-2 74308907 572633555 /nfs/dbraw/zinc/63/35/55/572633555.db2.gz LPEIGVXFLFXTQW-UHFFFAOYSA-N 0 0 175.191 0.956 10 0 ACAERN Cc1cnc(-n2ccnc2)nc1N 74308746 572633590 /nfs/dbraw/zinc/63/35/90/572633590.db2.gz DPEKVPCOHZDZMK-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCCN(CC)C(=O)NOC 307850823 572633635 /nfs/dbraw/zinc/63/36/35/572633635.db2.gz BGBJNDMXXQJRGC-UHFFFAOYSA-N 0 0 160.217 0.989 10 0 ACAERN Cc1cc(-n2cnnc2)ncc1N 74308799 572633670 /nfs/dbraw/zinc/63/36/70/572633670.db2.gz CUAXYGZZKBUCQY-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC(=O)CC(=O)N[C@H]1CCO[C@H](C)C1 235276415 572633709 /nfs/dbraw/zinc/63/37/09/572633709.db2.gz KERLSPWZYPMVNK-BDAKNGLRSA-N 0 0 199.250 0.649 10 0 ACAERN Cc1c[nH]c(-c2ncncc2N)n1 74308722 572633757 /nfs/dbraw/zinc/63/37/57/572633757.db2.gz FSFVYMCDSKJQQS-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Nc1c[nH]nc1Cc1ccncc1 74309188 572633826 /nfs/dbraw/zinc/63/38/26/572633826.db2.gz XVAQWIHIBFDDLJ-UHFFFAOYSA-N 0 0 174.207 0.978 10 0 ACAERN Nn1cnnc1SCCC1CC1 308080829 572633842 /nfs/dbraw/zinc/63/38/42/572633842.db2.gz ITTPDLITMJBOGS-UHFFFAOYSA-N 0 0 184.268 0.884 10 0 ACAERN Cc1ncc(-c2cc(N)c[nH]2)nn1 74308791 572633858 /nfs/dbraw/zinc/63/38/58/572633858.db2.gz GMLYDAUSOONGCX-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1ccc(-c2n[nH]cc2N)nn1 74308738 572633863 /nfs/dbraw/zinc/63/38/63/572633863.db2.gz RICNUYTXLFVWMK-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN COC(=O)C[C@H](O)[C@H]1CCCO1 238368426 572634003 /nfs/dbraw/zinc/63/40/03/572634003.db2.gz LBFWQLXLQPJATQ-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN O=CC(=O)c1c[nH]c2nccnc12 74309009 572634054 /nfs/dbraw/zinc/63/40/54/572634054.db2.gz DNRKBYSFJVHJMM-UHFFFAOYSA-N 0 0 175.147 0.340 10 0 ACAERN Cc1cc[nH]c1-c1cnc(N)nn1 74308789 572634066 /nfs/dbraw/zinc/63/40/66/572634066.db2.gz CQPKYZLLISMUEQ-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN NCC(=O)c1c[nH]c2cnccc12 74308885 572634071 /nfs/dbraw/zinc/63/40/71/572634071.db2.gz AGXQBCREEGYJOQ-UHFFFAOYSA-N 0 0 175.191 0.704 10 0 ACAERN Cn1c(C=O)nc2cc(N)ccc21 74308851 572634112 /nfs/dbraw/zinc/63/41/12/572634112.db2.gz UDWZLEJRDXXRQH-UHFFFAOYSA-N 0 0 175.191 0.968 10 0 ACAERN CO[C@@H](C)N(C[C@@H](C)O)N=O 238368018 572634128 /nfs/dbraw/zinc/63/41/28/572634128.db2.gz FPRBLUBWQWDKTC-RITPCOANSA-N 0 0 162.189 0.343 10 0 ACAERN Cc1cnc(-n2cccn2)nc1N 74308772 572634170 /nfs/dbraw/zinc/63/41/70/572634170.db2.gz VZLRBILOKKSSCI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nc(N)ncc1-n1cccn1 74308766 572634255 /nfs/dbraw/zinc/63/42/55/572634255.db2.gz QNXPQIMYACPMOQ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CO[C@H](C)C[C@H]1COCC[C@@H]1O 234779409 572634258 /nfs/dbraw/zinc/63/42/58/572634258.db2.gz UCEIPEQLYULUOP-VGMNWLOBSA-N 0 0 174.240 0.809 10 0 ACAERN Cc1cc(-c2n[nH]cc2N)ncn1 74308735 572634277 /nfs/dbraw/zinc/63/42/77/572634277.db2.gz MLEXINJSBGWJDY-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1ncc(-c2n[nH]cc2N)cn1 74308734 572634280 /nfs/dbraw/zinc/63/42/80/572634280.db2.gz GJWFCYXLVBLATA-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CO[C@H]1CCN(C(=O)CC(C)=O)C1 234779294 572634283 /nfs/dbraw/zinc/63/42/83/572634283.db2.gz AIQOUGLZAFEVIG-QMMMGPOBSA-N 0 0 185.223 0.213 10 0 ACAERN Cc1ncncc1-c1n[nH]cc1N 74308713 572634287 /nfs/dbraw/zinc/63/42/87/572634287.db2.gz CCCKNCRXOCLGSV-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN C[C@@H]1CCC[C@@]1(O)Cc1cn(C)nn1 235275023 572634355 /nfs/dbraw/zinc/63/43/55/572634355.db2.gz IYESUNJFSGOXRV-PSASIEDQSA-N 0 0 195.266 0.909 10 0 ACAERN CC(=O)CCC(=O)C[C@@H](C)CO 238369770 572634359 /nfs/dbraw/zinc/63/43/59/572634359.db2.gz KQYPIMIKWMCZJD-SSDOTTSWSA-N 0 0 172.224 0.943 10 0 ACAERN COC(=O)C[C@H](O)CC[C@H](C)O 238367433 572634369 /nfs/dbraw/zinc/63/43/69/572634369.db2.gz MEGWAFJOFRUWLX-NKWVEPMBSA-N 0 0 176.212 0.071 10 0 ACAERN Nc1ncc(N)c(-c2ccc[nH]2)n1 74308718 572634410 /nfs/dbraw/zinc/63/44/10/572634410.db2.gz ANSLGOOTPDFQBX-UHFFFAOYSA-N 0 0 175.195 0.636 10 0 ACAERN COC(=O)C[C@H](O)[C@H]1CC[C@@H](C)O1 238368451 572634441 /nfs/dbraw/zinc/63/44/41/572634441.db2.gz VXHYGLWXCXWWNL-GJMOJQLCSA-N 0 0 188.223 0.478 10 0 ACAERN Cn1cc(C[C@@H](O)CC2CCC2)nn1 236113463 572634444 /nfs/dbraw/zinc/63/44/44/572634444.db2.gz YFWHQYMGWIGIRR-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN O=Cc1cnoc1-c1cncnc1 74309004 572634500 /nfs/dbraw/zinc/63/45/00/572634500.db2.gz ANJPCJRMOVZDSU-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN Cc1c[nH]nc1-c1cnncc1N 74308705 572634506 /nfs/dbraw/zinc/63/45/06/572634506.db2.gz JUDHBKGMELQCPA-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cn1cc(C[C@@H](O)[C@H](O)C2CC2)cn1 236114845 572635302 /nfs/dbraw/zinc/63/53/02/572635302.db2.gz XMXKWSOBGOISRE-NXEZZACHSA-N 0 0 196.250 0.094 10 0 ACAERN Cc1ccnn1-c1nccc(N)n1 74308781 572634513 /nfs/dbraw/zinc/63/45/13/572634513.db2.gz UHCNLKUPHGNCBB-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN O=C(NCCC1CC1)[C@H]1CCO1 308081292 572634605 /nfs/dbraw/zinc/63/46/05/572634605.db2.gz JHCRZEOAUWIHJO-MRVPVSSYSA-N 0 0 169.224 0.692 10 0 ACAERN Cc1ccnn1-c1cncnc1N 74308784 572634640 /nfs/dbraw/zinc/63/46/40/572634640.db2.gz FGALYMOLUBCOED-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN O=Cc1cnoc1-c1ccncn1 74309003 572634706 /nfs/dbraw/zinc/63/47/06/572634706.db2.gz OTFAXQFCBSCVAR-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN COC(=O)C[C@H](O)Cn1cccc1 238367700 572634740 /nfs/dbraw/zinc/63/47/40/572634740.db2.gz IMNSGECDHBIYKT-QMMMGPOBSA-N 0 0 183.207 0.412 10 0 ACAERN Cc1nccn1-c1cnc(N)nc1 74308743 572634742 /nfs/dbraw/zinc/63/47/42/572634742.db2.gz JAMBEFORFWWECG-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CO[C@@H](C1CCCC1)[C@H]([NH3+])C(=O)[O-] 238372679 572634753 /nfs/dbraw/zinc/63/47/53/572634753.db2.gz QGRNYYBYUADJLR-YUMQZZPRSA-N 0 0 187.239 0.604 10 0 ACAERN C[C@@H](c1ccnn1C)n1nccc1N 235277303 572635251 /nfs/dbraw/zinc/63/52/51/572635251.db2.gz QSLFIUJHELTBGR-ZETCQYMHSA-N 0 0 191.238 0.808 10 0 ACAERN Cn1cc(CC(=O)[C@H](O)C2CC2)cn1 236109205 572634769 /nfs/dbraw/zinc/63/47/69/572634769.db2.gz FEVLWCAATCHNHP-SNVBAGLBSA-N 0 0 194.234 0.303 10 0 ACAERN CO[C@@H](C)N(C[C@H](C)O)N=O 238368030 572634773 /nfs/dbraw/zinc/63/47/73/572634773.db2.gz FPRBLUBWQWDKTC-WDSKDSINSA-N 0 0 162.189 0.343 10 0 ACAERN CSCON(C[C@@H](C)O)N=O 238369048 572634855 /nfs/dbraw/zinc/63/48/55/572634855.db2.gz RSCGDQREFHHHBI-RXMQYKEDSA-N 0 0 180.229 0.603 10 0 ACAERN O=Cc1cnc(-c2ncco2)nc1 74308998 572634893 /nfs/dbraw/zinc/63/48/93/572634893.db2.gz DITXLNVUKRPGSK-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN COC(=O)C[C@H](O)[C@@H]1CC[C@@H](C)O1 238368035 572634918 /nfs/dbraw/zinc/63/49/18/572634918.db2.gz VXHYGLWXCXWWNL-CSMHCCOUSA-N 0 0 188.223 0.478 10 0 ACAERN Cc1nccn2c(N)cnc12 299888993 572634958 /nfs/dbraw/zinc/63/49/58/572634958.db2.gz BRRPAGFUJCQETE-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN COC(=O)C[C@H](O)[C@@H]1CC1(C)C 238367970 572634995 /nfs/dbraw/zinc/63/49/95/572634995.db2.gz FCBXXPORWYCWDD-BQBZGAKWSA-N 0 0 172.224 0.957 10 0 ACAERN CC(N)=CC(=O)OC1CCC1 115843743 572634997 /nfs/dbraw/zinc/63/49/97/572634997.db2.gz CKEJZTNMQQKILN-AATRIKPKSA-N 0 0 155.197 0.945 10 0 ACAERN Cn1cncc1-c1ncncc1N 74308717 572635019 /nfs/dbraw/zinc/63/50/19/572635019.db2.gz CJCVHDQWSRIYLI-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN COC[C@H](NC(=O)C(C)=O)C1CC1 238368009 572635067 /nfs/dbraw/zinc/63/50/67/572635067.db2.gz UTOGPHAAGPXUHC-QMMMGPOBSA-N 0 0 185.223 0.117 10 0 ACAERN COC(=O)/C=C\[C@@H](OC)[C@H](C)O 209174202 572635134 /nfs/dbraw/zinc/63/51/34/572635134.db2.gz FPIYXINCAFYZLT-SXGPTOSISA-N 0 0 174.196 0.111 10 0 ACAERN O=C1CC(=O)N(CCOCC2CC2)C1 236403302 572635273 /nfs/dbraw/zinc/63/52/73/572635273.db2.gz ZCYUDHAVOZWTQN-UHFFFAOYSA-N 0 0 197.234 0.214 10 0 ACAERN O=c1cc(CNCC(F)F)cc[nH]1 236119221 572635184 /nfs/dbraw/zinc/63/51/84/572635184.db2.gz JRDNNTZQLJIUAG-UHFFFAOYSA-N 0 0 188.177 0.730 10 0 ACAERN Cc1nc(-n2ccnc2)ncc1N 74308749 572635217 /nfs/dbraw/zinc/63/52/17/572635217.db2.gz CESLSOAJZRBDEB-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cn1ccc(C[C@@H](O)[C@H](O)C2CC2)n1 236111874 572635499 /nfs/dbraw/zinc/63/54/99/572635499.db2.gz VGOGDNKQAMQCSG-NXEZZACHSA-N 0 0 196.250 0.094 10 0 ACAERN Cn1ccnc1-c1ncncc1N 74308725 572635766 /nfs/dbraw/zinc/63/57/66/572635766.db2.gz VDDRECIFHYQMKA-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Nc1cnnn1CC1CC(F)(F)C1 713435800 572635474 /nfs/dbraw/zinc/63/54/74/572635474.db2.gz KEKZVHWMTZOJGT-UHFFFAOYSA-N 0 0 188.181 0.906 10 0 ACAERN Cc1ncc(N)c(-c2cc[nH]n2)n1 74308721 572635484 /nfs/dbraw/zinc/63/54/84/572635484.db2.gz QETJYBWCBCXXJV-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1nc(N)cn1-c1cncnc1 74308731 572635541 /nfs/dbraw/zinc/63/55/41/572635541.db2.gz OSHPSSGILJZQSR-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN C[C@@H]1CCCCN1c1nnc(CN)o1 235277174 572637022 /nfs/dbraw/zinc/63/70/22/572637022.db2.gz JOGJQMPTDAGWMR-SSDOTTSWSA-N 0 0 196.254 0.907 10 0 ACAERN O=C(Nc1cn[nH]c1)NC1CC1 48173907 572635708 /nfs/dbraw/zinc/63/57/08/572635708.db2.gz ZIMAHVXVNVGRJU-UHFFFAOYSA-N 0 0 166.184 0.694 10 0 ACAERN C[C@@H]1C[C@@H](N/C=C/C(=O)[O-])CC[N@@H+]1C 235271210 572635742 /nfs/dbraw/zinc/63/57/42/572635742.db2.gz PFLBFXSXEKSPBT-ZHBVTVBMSA-N 0 0 198.266 0.657 10 0 ACAERN Cn1cc(C[C@@H](O)[C@@H](O)C2CC2)cn1 236114495 572635753 /nfs/dbraw/zinc/63/57/53/572635753.db2.gz XMXKWSOBGOISRE-ZJUUUORDSA-N 0 0 196.250 0.094 10 0 ACAERN Cc1nc(-n2cccn2)ncc1N 74308775 572635777 /nfs/dbraw/zinc/63/57/77/572635777.db2.gz IIQQJEDBLVOCNH-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN C[C@@H](CCO)[C@H](O)CCC(C)(C)O 238370048 572635899 /nfs/dbraw/zinc/63/58/99/572635899.db2.gz DZFIOODZKBNZSC-DTWKUNHWSA-N 0 0 190.283 0.917 10 0 ACAERN C/C=C(/CC[NH3+])C(=O)[O-] 83295313 572635949 /nfs/dbraw/zinc/63/59/49/572635949.db2.gz OPMJOUFYAAJOPW-DJWKRKHSSA-N 0 0 129.159 0.366 10 0 ACAERN Nn1cnc2c1CCc1cocc1-2 74308906 572635981 /nfs/dbraw/zinc/63/59/81/572635981.db2.gz ZKXOPAIGHWJCBL-UHFFFAOYSA-N 0 0 175.191 0.956 10 0 ACAERN CCOCC(N)=CC(=O)OCC 214703745 572636038 /nfs/dbraw/zinc/63/60/38/572636038.db2.gz BTCSBJHMQOPZMO-FNORWQNLSA-N 0 0 173.212 0.429 10 0 ACAERN O=Cc1cnc(-c2cnoc2)nc1 74309000 572636039 /nfs/dbraw/zinc/63/60/39/572636039.db2.gz UFSHTWYXHCZCGO-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN COC(=O)[C@@H](N)[C@@H]([NH3+])c1ccccc1 238370004 572636072 /nfs/dbraw/zinc/63/60/72/572636072.db2.gz UCNMWXLXNJFIBC-IUCAKERBSA-N 0 0 194.234 0.187 10 0 ACAERN Nn1cnc2c1CCc1c[nH]cc1-2 74309201 572636202 /nfs/dbraw/zinc/63/62/02/572636202.db2.gz LEJWGSHHIFVCHU-UHFFFAOYSA-N 0 0 174.207 0.691 10 0 ACAERN Nc1c[nH]nc1Cc1ccccn1 74309192 572636213 /nfs/dbraw/zinc/63/62/13/572636213.db2.gz JVLGYWIZIBPRRU-UHFFFAOYSA-N 0 0 174.207 0.978 10 0 ACAERN O=C(NCCC1CC1)[C@@H]1CCO1 308081293 572636220 /nfs/dbraw/zinc/63/62/20/572636220.db2.gz JHCRZEOAUWIHJO-QMMMGPOBSA-N 0 0 169.224 0.692 10 0 ACAERN Cc1nccn1-c1cncnc1N 74308740 572636228 /nfs/dbraw/zinc/63/62/28/572636228.db2.gz DWXKTHKCZNXFNH-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CO[C@@H](C)[C@](O)(C(C)=O)C(C)C 238370031 572636233 /nfs/dbraw/zinc/63/62/33/572636233.db2.gz ZLWCBIJKBPSAMQ-DTWKUNHWSA-N 0 0 174.240 0.997 10 0 ACAERN O[C@H]1CCSC[C@]12CCOC2 74309063 572636236 /nfs/dbraw/zinc/63/62/36/572636236.db2.gz BBTFPUSXJUXBSH-JGVFFNPUSA-N 0 0 174.265 0.891 10 0 ACAERN C/C=C\C(=O)N[C@H]1CCCC[C@H]1O 393281818 572636239 /nfs/dbraw/zinc/63/62/39/572636239.db2.gz REVQQRKHLVTLGO-UESWHYPVSA-N 0 0 183.251 0.982 10 0 ACAERN Cc1ccnn1-c1ccnc(N)n1 74308785 572636241 /nfs/dbraw/zinc/63/62/41/572636241.db2.gz DLZUDMJCGREQNY-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC(C)(CO)NC(=O)NC1CC1 48172468 572636274 /nfs/dbraw/zinc/63/62/74/572636274.db2.gz BCKVSPXJRHPGOW-UHFFFAOYSA-N 0 0 172.228 0.219 10 0 ACAERN C[C@@H]1CCC[C@@]1(O)Cc1nnn(C)n1 235275067 572636275 /nfs/dbraw/zinc/63/62/75/572636275.db2.gz ITHBHQSVUDPUOB-VXNVDRBHSA-N 0 0 196.254 0.304 10 0 ACAERN CO[C@@H](C)[C@]([NH3+])(C(=O)[O-])C(C)C 238370013 572636293 /nfs/dbraw/zinc/63/62/93/572636293.db2.gz VCOICMGFBJQHEP-XPUUQOCRSA-N 0 0 175.228 0.459 10 0 ACAERN C[C@@H]1C[C@H]1[NH2+]C/C=C/C(=O)[O-] 235277002 572636316 /nfs/dbraw/zinc/63/63/16/572636316.db2.gz YBRKRKUWFWOUOX-WUCZRCLBSA-N 0 0 155.197 0.625 10 0 ACAERN C/C=C/CC[C@H](O)[C@H](N)C(=O)OC 238370162 572636317 /nfs/dbraw/zinc/63/63/17/572636317.db2.gz NINREYFPHLPOBH-HENSLRDNSA-N 0 0 187.239 0.204 10 0 ACAERN O=C([O-])/C=C1\CCn2ccnc21 393279975 572636327 /nfs/dbraw/zinc/63/63/27/572636327.db2.gz XUVURUMVRADXJY-AATRIKPKSA-N 0 0 164.164 0.755 10 0 ACAERN O=CC(=O)c1c[nH]c2cncnc12 74309008 572636348 /nfs/dbraw/zinc/63/63/48/572636348.db2.gz PRBLEGGBASJRPY-UHFFFAOYSA-N 0 0 175.147 0.340 10 0 ACAERN O[C@@H]1CCSC[C@]12CCOC2 74309059 572636351 /nfs/dbraw/zinc/63/63/51/572636351.db2.gz BBTFPUSXJUXBSH-HTQZYQBOSA-N 0 0 174.265 0.891 10 0 ACAERN O[C@H]1CCSC[C@@]12CCOC2 74309064 572636391 /nfs/dbraw/zinc/63/63/91/572636391.db2.gz BBTFPUSXJUXBSH-YUMQZZPRSA-N 0 0 174.265 0.891 10 0 ACAERN Cc1ncc(-n2cccn2)c(N)n1 74308777 572636395 /nfs/dbraw/zinc/63/63/95/572636395.db2.gz XUGNIANYBJCFRW-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CN1C(=O)Cc2c(F)ccnc21 299889286 572636938 /nfs/dbraw/zinc/63/69/38/572636938.db2.gz GYKOIQMVXJSCDH-UHFFFAOYSA-N 0 0 166.155 0.740 10 0 ACAERN NCc1ncc(-c2ccc[nH]2)nn1 74308790 572636511 /nfs/dbraw/zinc/63/65/11/572636511.db2.gz RBRFKCVKYXIJBV-UHFFFAOYSA-N 0 0 175.195 0.325 10 0 ACAERN C[C@@H](CO)OC(=O)N1CCCCC1 238376119 572636521 /nfs/dbraw/zinc/63/65/21/572636521.db2.gz KCCNRZLHKYBNMX-QMMMGPOBSA-N 0 0 187.239 0.990 10 0 ACAERN O[C@@H]1CCSC[C@@]12CCOC2 74309061 572636530 /nfs/dbraw/zinc/63/65/30/572636530.db2.gz BBTFPUSXJUXBSH-SFYZADRCSA-N 0 0 174.265 0.891 10 0 ACAERN Cc1c[nH]c(-c2cnncc2N)n1 74308703 572636549 /nfs/dbraw/zinc/63/65/49/572636549.db2.gz JUDBDYGPUCKKRU-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN OC[C@H]1CCCCN1Cc1ncno1 48065546 572636550 /nfs/dbraw/zinc/63/65/50/572636550.db2.gz HZXJTSBCLWPZEN-MRVPVSSYSA-N 0 0 197.238 0.416 10 0 ACAERN Cc1ccc([C@@H](N)C[NH3+])c(C(=O)[O-])c1 72200402 572636582 /nfs/dbraw/zinc/63/65/82/572636582.db2.gz GXOOCCDOBJSNIM-VIFPVBQESA-N 0 0 194.234 0.652 10 0 ACAERN COC(=O)CNc1ncnc(C)c1F 234517536 572636616 /nfs/dbraw/zinc/63/66/16/572636616.db2.gz RASWTBWUNQLWIR-UHFFFAOYSA-N 0 0 199.185 0.509 10 0 ACAERN OCCN(Cc1ncno1)C1CC1 48065116 572636626 /nfs/dbraw/zinc/63/66/26/572636626.db2.gz VIHOPTIFKHUHJZ-UHFFFAOYSA-N 0 0 183.211 0.026 10 0 ACAERN NC(=O)NOCCOC1CCC1 308081294 572636722 /nfs/dbraw/zinc/63/67/22/572636722.db2.gz JHMXBYFOWOQLLS-UHFFFAOYSA-N 0 0 174.200 0.155 10 0 ACAERN OC[C@@H]1CCCCN1Cc1ncno1 48065547 572636952 /nfs/dbraw/zinc/63/69/52/572636952.db2.gz HZXJTSBCLWPZEN-QMMMGPOBSA-N 0 0 197.238 0.416 10 0 ACAERN Cc1cn2c(N)cnc2c(C)n1 299889402 572636806 /nfs/dbraw/zinc/63/68/06/572636806.db2.gz IUVYLFAKLOMSEX-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1ccc([C@H](N)C[NH3+])cc1C(=O)[O-] 72200419 572636895 /nfs/dbraw/zinc/63/68/95/572636895.db2.gz BWTGQMIMTXGLOX-SECBINFHSA-N 0 0 194.234 0.652 10 0 ACAERN COC(=O)C1=C(C)C(OCCO)=CC1 238376472 572636972 /nfs/dbraw/zinc/63/69/72/572636972.db2.gz JSDCTUATNCNZPJ-UHFFFAOYSA-N 0 0 198.218 0.772 10 0 ACAERN CO[C@@](N)(CO)c1cccc(C=O)c1 238376970 572637000 /nfs/dbraw/zinc/63/70/00/572637000.db2.gz XBBLAYDLSFJSSU-JTQLQIEISA-N 0 0 195.218 0.249 10 0 ACAERN CO[C@@H](CCC(C)=O)C(C)=O 238376233 572637011 /nfs/dbraw/zinc/63/70/11/572637011.db2.gz AXJIRRZMWXMFMM-QMMMGPOBSA-N 0 0 158.197 0.960 10 0 ACAERN Cc1cc(C(=O)[O-])ccc1[C@H](N)C[NH3+] 72200415 572637083 /nfs/dbraw/zinc/63/70/83/572637083.db2.gz AEYBKRHLGMAQHV-SECBINFHSA-N 0 0 194.234 0.652 10 0 ACAERN Cn1ccc(C[C@@H](O)[C@@H](O)C2CC2)n1 236111772 572637178 /nfs/dbraw/zinc/63/71/78/572637178.db2.gz VGOGDNKQAMQCSG-ZJUUUORDSA-N 0 0 196.250 0.094 10 0 ACAERN Cn1ccn(COCC2CC2)c1=O 236117770 572637241 /nfs/dbraw/zinc/63/72/41/572637241.db2.gz ZFANNPGWVRQVQR-UHFFFAOYSA-N 0 0 182.223 0.571 10 0 ACAERN O=c1cc[nH]cc1CNCC(F)F 236118776 572637247 /nfs/dbraw/zinc/63/72/47/572637247.db2.gz UCOOANQGOJNANS-UHFFFAOYSA-N 0 0 188.177 0.730 10 0 ACAERN COc1ccc(O)c(C(CO)CO)c1 238376160 572637353 /nfs/dbraw/zinc/63/73/53/572637353.db2.gz JAFBMFMTLHPVLQ-UHFFFAOYSA-N 0 0 198.218 0.469 10 0 ACAERN CCOC1([C@@H]([NH3+])C(=O)[O-])CCCC1 308080371 572637357 /nfs/dbraw/zinc/63/73/57/572637357.db2.gz ICDXOUKETBULDY-ZETCQYMHSA-N 0 0 187.239 0.748 10 0 ACAERN Cn1cc(C[C@@H](O)CC2CC2)nn1 236113452 572637380 /nfs/dbraw/zinc/63/73/80/572637380.db2.gz WANIOWYUWUDGNJ-VIFPVBQESA-N 0 0 181.239 0.519 10 0 ACAERN O=C1OCC[C@H]1NCCC1CC1 308084142 572637391 /nfs/dbraw/zinc/63/73/91/572637391.db2.gz MBJPJXAOBJRAOR-MRVPVSSYSA-N 0 0 169.224 0.692 10 0 ACAERN COC(=O)c1cc([C@H]([NH3+])C(=O)[O-])co1 238377670 572637406 /nfs/dbraw/zinc/63/74/06/572637406.db2.gz DUQGCLTWHPBEHC-LURJTMIESA-N 0 0 199.162 0.151 10 0 ACAERN CC[n+]1ccn(C)c1C(=O)[O-] 115880052 572637479 /nfs/dbraw/zinc/63/74/79/572637479.db2.gz AACQANZPAVCEIV-UHFFFAOYSA-O 0 0 155.177 0.031 10 0 ACAERN Nc1nccc([C@H]2CCCOC2)n1 115885939 572637501 /nfs/dbraw/zinc/63/75/01/572637501.db2.gz LLJSFMFYIOHDIO-ZETCQYMHSA-N 0 0 179.223 0.953 10 0 ACAERN FC(F)CNCCn1cncn1 236118012 572637510 /nfs/dbraw/zinc/63/75/10/572637510.db2.gz NPGLBQZHJJZTDH-UHFFFAOYSA-N 0 0 176.170 0.133 10 0 ACAERN CC(=O)OC[C@H](C)O[C@@H](C)CO 238376682 572637565 /nfs/dbraw/zinc/63/75/65/572637565.db2.gz AUPGELNVYRJHAA-BQBZGAKWSA-N 0 0 176.212 0.335 10 0 ACAERN COC(=O)NCCC(N)=S 54154094 572637637 /nfs/dbraw/zinc/63/76/37/572637637.db2.gz XDIZZDQGIILCEJ-UHFFFAOYSA-N 0 0 162.214 0.019 10 0 ACAERN C[C@@H](CO)[C@@H](C(N)=O)c1ccccc1 238377292 572638240 /nfs/dbraw/zinc/63/82/40/572638240.db2.gz CWFLPOJPTHOASF-WCBMZHEXSA-N 0 0 193.246 0.884 10 0 ACAERN CCC(=O)NC[C@@H](C)C(N)=S 54153686 572637730 /nfs/dbraw/zinc/63/77/30/572637730.db2.gz BTMUBRSGTCYWAQ-RXMQYKEDSA-N 0 0 174.269 0.435 10 0 ACAERN Cc1cc(C(=O)[O-])ccc1[C@@H](N)C[NH3+] 72200416 572637765 /nfs/dbraw/zinc/63/77/65/572637765.db2.gz AEYBKRHLGMAQHV-VIFPVBQESA-N 0 0 194.234 0.652 10 0 ACAERN COC(=O)/C=C/[C@H](CCCO)OC 238377100 572637781 /nfs/dbraw/zinc/63/77/81/572637781.db2.gz XQVVOJUBBJUSEV-GJIOHYHPSA-N 0 0 188.223 0.503 10 0 ACAERN COC(=O)CC[C@@H](NC(C)=O)OC 238376182 572637799 /nfs/dbraw/zinc/63/77/99/572637799.db2.gz OJOGDCVSIMYCDU-ZETCQYMHSA-N 0 0 189.211 0.048 10 0 ACAERN COC(=O)[C@H]1C[C@@]12C[C@H]2C(=O)OC 250365678 572637807 /nfs/dbraw/zinc/63/78/07/572637807.db2.gz JJAYBTCYCCUXHP-QIOHGKGESA-N 0 0 184.191 0.359 10 0 ACAERN O=C(CC1CC1)N[C@H]1C[C@@H]1CO 308083304 572637902 /nfs/dbraw/zinc/63/79/02/572637902.db2.gz LEEOUTQUEPJAJJ-SFYZADRCSA-N 0 0 169.224 0.284 10 0 ACAERN O=C(OCC(=O)C1CC1)C(F)F 308084141 572638000 /nfs/dbraw/zinc/63/80/00/572638000.db2.gz MBHMNCZPZHPECL-UHFFFAOYSA-N 0 0 178.134 0.774 10 0 ACAERN O=C1NCCC[C@@H]1COCC1CC1 236407486 572638021 /nfs/dbraw/zinc/63/80/21/572638021.db2.gz ZBZQKBHZTVDYNM-SECBINFHSA-N 0 0 183.251 0.939 10 0 ACAERN Cc1cncc2ncc(N)n12 299889527 572638037 /nfs/dbraw/zinc/63/80/37/572638037.db2.gz KQJFMPLRRXJVHC-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN COC(=O)c1cc([C@@H]([NH3+])C(=O)[O-])co1 238376865 572638042 /nfs/dbraw/zinc/63/80/42/572638042.db2.gz DUQGCLTWHPBEHC-ZCFIWIBFSA-N 0 0 199.162 0.151 10 0 ACAERN O=C(CO)N[C@@H](C(F)F)C1CC1 308084161 572638053 /nfs/dbraw/zinc/63/80/53/572638053.db2.gz MCLVXKFOYXBKMR-ZCFIWIBFSA-N 0 0 179.166 0.139 10 0 ACAERN CC[C@H](O)Cn1cccnc1=O 48235620 572638119 /nfs/dbraw/zinc/63/81/19/572638119.db2.gz PAPNLNPXAVACOW-ZETCQYMHSA-N 0 0 168.196 0.014 10 0 ACAERN O=C(CC1CC1)N[C@H]1C[C@H]1CO 308083305 572638193 /nfs/dbraw/zinc/63/81/93/572638193.db2.gz LEEOUTQUEPJAJJ-YUMQZZPRSA-N 0 0 169.224 0.284 10 0 ACAERN COC(=N)c1ccncn1 70096634 572638196 /nfs/dbraw/zinc/63/81/96/572638196.db2.gz BVRXXVGFZBSPOS-UHFFFAOYSA-N 0 0 137.142 0.448 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1[C@@H](N)C[NH3+] 72200404 572638209 /nfs/dbraw/zinc/63/82/09/572638209.db2.gz IHWLHJFYGRQRMS-VIFPVBQESA-N 0 0 194.234 0.652 10 0 ACAERN O=C1NCCCN1CCOCC1CC1 236407054 572638300 /nfs/dbraw/zinc/63/83/00/572638300.db2.gz SCVAOXMGBGLAKD-UHFFFAOYSA-N 0 0 198.266 0.828 10 0 ACAERN CC[C@@H](O)CN1C(=O)CCCCC1=O 48235588 572638302 /nfs/dbraw/zinc/63/83/02/572638302.db2.gz ITWXILMTEYETJL-MRVPVSSYSA-N 0 0 199.250 0.687 10 0 ACAERN CC[N@@H+]1CCN(C)C[C@H]1CC(=O)[O-] 250364829 572638306 /nfs/dbraw/zinc/63/83/06/572638306.db2.gz UPWQZMZBZMAIQS-MRVPVSSYSA-N 0 0 186.255 0.097 10 0 ACAERN C[C@@H]1C[N@H+](C)[C@@H](CC(=O)[O-])CN1C 251812489 572638417 /nfs/dbraw/zinc/63/84/17/572638417.db2.gz YYPVRLNSJDNSCB-SFYZADRCSA-N 0 0 186.255 0.095 10 0 ACAERN CC[C@H](O)CN1CCCC1=O 48235603 572638429 /nfs/dbraw/zinc/63/84/29/572638429.db2.gz KGWQOCCCUZIXQR-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN O=C(NCCCF)c1cnoc1 308083443 572638489 /nfs/dbraw/zinc/63/84/89/572638489.db2.gz LIXSWRAVRVGONK-UHFFFAOYSA-N 0 0 172.159 0.764 10 0 ACAERN Cc1ccc(CO)c(OCCCO)n1 688709814 572638493 /nfs/dbraw/zinc/63/84/93/572638493.db2.gz JNUUDDGCRNLMIM-UHFFFAOYSA-N 0 0 197.234 0.644 10 0 ACAERN C/C=C/[C@@H](O)CCCNC(=O)NC 308083704 572638520 /nfs/dbraw/zinc/63/85/20/572638520.db2.gz PZIIAWHYLWUDQY-RYEJSQLPSA-N 0 0 186.255 0.633 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1[C@H](N)C[NH3+] 72200403 572638553 /nfs/dbraw/zinc/63/85/53/572638553.db2.gz IHWLHJFYGRQRMS-SECBINFHSA-N 0 0 194.234 0.652 10 0 ACAERN CO[C@@](N)(CO)c1ccccc1C=O 238376991 572638609 /nfs/dbraw/zinc/63/86/09/572638609.db2.gz BBYVVFBXKZDCSB-JTQLQIEISA-N 0 0 195.218 0.249 10 0 ACAERN Cc1cc([C@@H](N)C[NH3+])ccc1C(=O)[O-] 72200406 572638640 /nfs/dbraw/zinc/63/86/40/572638640.db2.gz DGMRGXBLYGTDGX-VIFPVBQESA-N 0 0 194.234 0.652 10 0 ACAERN C/C=C/[C@H](O)CCCNC(=O)NC 308083705 572638652 /nfs/dbraw/zinc/63/86/52/572638652.db2.gz PZIIAWHYLWUDQY-WGAJWPLOSA-N 0 0 186.255 0.633 10 0 ACAERN COC(=O)[C@@H](C)c1ncc[nH]1 115969407 572638672 /nfs/dbraw/zinc/63/86/72/572638672.db2.gz PUKVGYPBVJOFHT-YFKPBYRVSA-N 0 0 154.169 0.686 10 0 ACAERN C/C=C\NC(C)=O 115959964 572638764 /nfs/dbraw/zinc/63/87/64/572638764.db2.gz MUCPRRDAVFMYOG-ARJAWSKDSA-N 0 0 99.133 0.656 10 0 ACAERN CCCCOCC(=O)N1CC1 307851203 572640398 /nfs/dbraw/zinc/64/03/98/572640398.db2.gz BKOSIWGZJZBFPF-UHFFFAOYSA-N 0 0 157.213 0.645 10 0 ACAERN Cc1cc([C@H](N)C[NH3+])ccc1C(=O)[O-] 72200405 572638824 /nfs/dbraw/zinc/63/88/24/572638824.db2.gz DGMRGXBLYGTDGX-SECBINFHSA-N 0 0 194.234 0.652 10 0 ACAERN CCC(=O)NC[C@H](C)C(N)=S 54153687 572638851 /nfs/dbraw/zinc/63/88/51/572638851.db2.gz BTMUBRSGTCYWAQ-YFKPBYRVSA-N 0 0 174.269 0.435 10 0 ACAERN COC(=O)[C@H](C)c1ncc[nH]1 115969409 572639229 /nfs/dbraw/zinc/63/92/29/572639229.db2.gz PUKVGYPBVJOFHT-RXMQYKEDSA-N 0 0 154.169 0.686 10 0 ACAERN Cc1c(C(=O)[O-])cccc1[C@@H](N)C[NH3+] 72200414 572638899 /nfs/dbraw/zinc/63/88/99/572638899.db2.gz YWBPMKCFAOXUIG-VIFPVBQESA-N 0 0 194.234 0.652 10 0 ACAERN COC(=O)c1cc(OC)ncc1C=O 238375953 572638918 /nfs/dbraw/zinc/63/89/18/572638918.db2.gz QOSTZJWRIYZJGY-UHFFFAOYSA-N 0 0 195.174 0.689 10 0 ACAERN Cn1nncc1C1(O)CCSCC1 403628668 572638919 /nfs/dbraw/zinc/63/89/19/572638919.db2.gz ZNHSPIBMXYQYFY-UHFFFAOYSA-N 0 0 199.279 0.530 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cncn1C 235279695 572638921 /nfs/dbraw/zinc/63/89/21/572638921.db2.gz VHMFYXFREONBAB-HTRCEHHLSA-N 0 0 152.197 0.648 10 0 ACAERN O=C(CC1CC1)N[C@@H]1C[C@@H]1CO 308083302 572639005 /nfs/dbraw/zinc/63/90/05/572639005.db2.gz LEEOUTQUEPJAJJ-HTQZYQBOSA-N 0 0 169.224 0.284 10 0 ACAERN Cc1cccc(C(=O)[O-])c1[C@@H](N)C[NH3+] 72200412 572639022 /nfs/dbraw/zinc/63/90/22/572639022.db2.gz CXDZWRJPDAOADM-QMMMGPOBSA-N 0 0 194.234 0.652 10 0 ACAERN O=C1OCC[C@@H]1NCCC1CC1 308084144 572639061 /nfs/dbraw/zinc/63/90/61/572639061.db2.gz MBJPJXAOBJRAOR-QMMMGPOBSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H](CO)OC(=O)C1=CCC=C1 238376333 572639109 /nfs/dbraw/zinc/63/91/09/572639109.db2.gz HMFAOPUTRGGLCI-ZETCQYMHSA-N 0 0 167.184 0.943 10 0 ACAERN CC[C@@H](O)Cn1ccccc1=O 48235633 572639194 /nfs/dbraw/zinc/63/91/94/572639194.db2.gz GNBGAHJTCQOYCR-MRVPVSSYSA-N 0 0 167.208 0.619 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cn(C)cn1 235279596 572639203 /nfs/dbraw/zinc/63/92/03/572639203.db2.gz KHGBTVOPWGAGPF-HTRCEHHLSA-N 0 0 152.197 0.648 10 0 ACAERN C[C@@H](O)CN1CCCCC1=O 48235668 572639213 /nfs/dbraw/zinc/63/92/13/572639213.db2.gz UIAWRZZLFDSISI-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN Cc1ccc([C@@H](N)C[NH3+])cc1C(=O)[O-] 72200420 572639258 /nfs/dbraw/zinc/63/92/58/572639258.db2.gz BWTGQMIMTXGLOX-VIFPVBQESA-N 0 0 194.234 0.652 10 0 ACAERN Cc1c(C(=O)[O-])cccc1[C@H](N)C[NH3+] 72200413 572639515 /nfs/dbraw/zinc/63/95/15/572639515.db2.gz YWBPMKCFAOXUIG-SECBINFHSA-N 0 0 194.234 0.652 10 0 ACAERN C[C@H]1C[N@H+](C)[C@@H](CC(=O)[O-])CN1C 251812492 572639682 /nfs/dbraw/zinc/63/96/82/572639682.db2.gz YYPVRLNSJDNSCB-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN N[C@H](C[NH3+])c1ccccc1CC(=O)[O-] 72200407 572639696 /nfs/dbraw/zinc/63/96/96/572639696.db2.gz VVNSJBDZMAPEQF-SECBINFHSA-N 0 0 194.234 0.272 10 0 ACAERN CO[C@@](N)(CO)c1ccc(C=O)cc1 238376928 572639786 /nfs/dbraw/zinc/63/97/86/572639786.db2.gz DVOGCJCGXGCUNN-JTQLQIEISA-N 0 0 195.218 0.249 10 0 ACAERN CC(C)COCn1ccncc1=O 714521044 572639789 /nfs/dbraw/zinc/63/97/89/572639789.db2.gz HQJIPYAPBOFJLF-UHFFFAOYSA-N 0 0 182.223 0.873 10 0 ACAERN Cn1cc(C[C@@](C)(O)CC2CC2)nn1 236120659 572639817 /nfs/dbraw/zinc/63/98/17/572639817.db2.gz FQMOMAOYSBXRCW-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN CC(=O)OC[C@@H](C)O[C@@H](C)CO 238376776 572639867 /nfs/dbraw/zinc/63/98/67/572639867.db2.gz AUPGELNVYRJHAA-NKWVEPMBSA-N 0 0 176.212 0.335 10 0 ACAERN C[C@@H]1C[C@]1(O)c1ccn(C)c(=O)c1 235279397 572639938 /nfs/dbraw/zinc/63/99/38/572639938.db2.gz REWAWNMGGMGQPV-GMSGAONNSA-N 0 0 179.219 0.613 10 0 ACAERN Cc1ccnn1-c1ncccn1 48218371 572639990 /nfs/dbraw/zinc/63/99/90/572639990.db2.gz JVZLBPBKRVGGRS-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN C[C@H](O)Cn1c(=O)oc2ccccc21 48235571 572640001 /nfs/dbraw/zinc/64/00/01/572640001.db2.gz GLJOUSGYQQRXIX-ZETCQYMHSA-N 0 0 193.202 0.975 10 0 ACAERN CC[C@@H](O)CN1CCCC1=O 48235605 572640105 /nfs/dbraw/zinc/64/01/05/572640105.db2.gz KGWQOCCCUZIXQR-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN FC(F)CNCc1cccnn1 236120070 572640506 /nfs/dbraw/zinc/64/05/06/572640506.db2.gz TYKRAGLNTDOBGX-UHFFFAOYSA-N 0 0 173.166 0.831 10 0 ACAERN CC[C@H](O)Cn1ccccc1=O 48235631 572640198 /nfs/dbraw/zinc/64/01/98/572640198.db2.gz GNBGAHJTCQOYCR-QMMMGPOBSA-N 0 0 167.208 0.619 10 0 ACAERN C[C@@H](O)Cn1ccccc1=O 48235629 572640295 /nfs/dbraw/zinc/64/02/95/572640295.db2.gz AGTZYELKLGIPIS-SSDOTTSWSA-N 0 0 153.181 0.229 10 0 ACAERN NC(=O)CCC(=O)c1ccc[nH]1 308083815 572640298 /nfs/dbraw/zinc/64/02/98/572640298.db2.gz LQONFMKSVOLRNL-UHFFFAOYSA-N 0 0 166.180 0.463 10 0 ACAERN Cn1cc(C[C@@](C)(CO)C2CC2)nn1 236119775 572640310 /nfs/dbraw/zinc/64/03/10/572640310.db2.gz QOTOLUMDOYZTQB-JTQLQIEISA-N 0 0 195.266 0.766 10 0 ACAERN O=C(OCC(F)F)C(=O)C1CC1 308083866 572640341 /nfs/dbraw/zinc/64/03/41/572640341.db2.gz LVLYHHSYUHXCJI-UHFFFAOYSA-N 0 0 178.134 0.774 10 0 ACAERN COc1c(N)ccc2c1C(=O)CO2 714116330 572640346 /nfs/dbraw/zinc/64/03/46/572640346.db2.gz XEYZSNQCTDWJFF-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN CCOC1([C@H]([NH3+])C(=O)[O-])CCCC1 308080370 572640515 /nfs/dbraw/zinc/64/05/15/572640515.db2.gz ICDXOUKETBULDY-SSDOTTSWSA-N 0 0 187.239 0.748 10 0 ACAERN Nc1cnnn1Cc1ccc(O)cc1 713444625 572640516 /nfs/dbraw/zinc/64/05/16/572640516.db2.gz AXHGEKNLFLWQEX-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN CC[C@H](O)CN1C(=O)CCCCC1=O 48235587 572640521 /nfs/dbraw/zinc/64/05/21/572640521.db2.gz ITWXILMTEYETJL-QMMMGPOBSA-N 0 0 199.250 0.687 10 0 ACAERN O=C(CC1COC1)OCC1CC1 308080162 572640605 /nfs/dbraw/zinc/64/06/05/572640605.db2.gz ILKXBPLGELIVAT-UHFFFAOYSA-N 0 0 170.208 0.976 10 0 ACAERN Nc1ccc2c(c1F)C(=O)CO2 714116054 572640633 /nfs/dbraw/zinc/64/06/33/572640633.db2.gz LPVAHVALBKEPNG-UHFFFAOYSA-N 0 0 167.139 0.983 10 0 ACAERN CC(=O)N[C@@H](C)CC[C@@H]1CCC(=O)N1 238372982 572640664 /nfs/dbraw/zinc/64/06/64/572640664.db2.gz XVIMYUMRQNKHJP-IONNQARKSA-N 0 0 198.266 0.570 10 0 ACAERN C[C@@H](O)Cn1c(=O)oc2ccccc21 48235572 572640752 /nfs/dbraw/zinc/64/07/52/572640752.db2.gz GLJOUSGYQQRXIX-SSDOTTSWSA-N 0 0 193.202 0.975 10 0 ACAERN COC[C@H](O)CSC[C@@H](C)O 238378193 572640758 /nfs/dbraw/zinc/64/07/58/572640758.db2.gz FRYKDWYCQDOLMY-RQJHMYQMSA-N 0 0 180.269 0.108 10 0 ACAERN COC(=O)NCCCC(N)=S 54137208 572640959 /nfs/dbraw/zinc/64/09/59/572640959.db2.gz PGIBWBPIQNKNQQ-UHFFFAOYSA-N 0 0 176.241 0.409 10 0 ACAERN CC[C@@H](O)Cn1c(C)cccc1=O 48235717 572640925 /nfs/dbraw/zinc/64/09/25/572640925.db2.gz ABORZSIJCAJCFC-SECBINFHSA-N 0 0 181.235 0.928 10 0 ACAERN CCON(C)C(=O)[C@H](O)CC 307851327 572640932 /nfs/dbraw/zinc/64/09/32/572640932.db2.gz AOEOHVKDCXBHMG-ZCFIWIBFSA-N 0 0 161.201 0.167 10 0 ACAERN CC[C@H](O)CN1CCOC1=O 48235697 572640950 /nfs/dbraw/zinc/64/09/50/572640950.db2.gz YFMCBBXJLFUSAT-LURJTMIESA-N 0 0 159.185 0.210 10 0 ACAERN COC(=O)/C=C/[C@H](C)OC(N)=O 207578181 572641011 /nfs/dbraw/zinc/64/10/11/572641011.db2.gz ATZBOVFCGNYIIN-BHYDHMSTSA-N 0 0 173.168 0.199 10 0 ACAERN Cn1nnc(C[C@@H](O)CC2CCC2)n1 236122418 572641034 /nfs/dbraw/zinc/64/10/34/572641034.db2.gz ADJGCNYQVSFTFW-QMMMGPOBSA-N 0 0 196.254 0.304 10 0 ACAERN COC[C@H](O)COCc1ccco1 238378098 572641051 /nfs/dbraw/zinc/64/10/51/572641051.db2.gz TUBNEDQMXPZIBJ-QMMMGPOBSA-N 0 0 186.207 0.804 10 0 ACAERN COC(=O)C1=C(NCCO)CCC1 238378316 572641248 /nfs/dbraw/zinc/64/12/48/572641248.db2.gz BDFRMEGICAYUOX-UHFFFAOYSA-N 0 0 185.223 0.179 10 0 ACAERN C[C@@H]1C[C@H]([C@H](C[NH3+])C(=O)[O-])CCO1 251797778 572641422 /nfs/dbraw/zinc/64/14/22/572641422.db2.gz GDZFDOHLELFKTK-PRJMDXOYSA-N 0 0 187.239 0.461 10 0 ACAERN COC[C@@H]([NH3+])c1ccc(C(N)=O)cc1 238378009 572641460 /nfs/dbraw/zinc/64/14/60/572641460.db2.gz PGXIJRUDYOUCBO-SECBINFHSA-N 0 0 194.234 0.432 10 0 ACAERN COC(=O)[C@@H](NC#N)C(C)(C)C 238373912 572641468 /nfs/dbraw/zinc/64/14/68/572641468.db2.gz IPJHDGAXVDVBAQ-ZCFIWIBFSA-N 0 0 170.212 0.645 10 0 ACAERN COC(=O)/C=C/[C@@H](C)OC(N)=O 207578269 572641614 /nfs/dbraw/zinc/64/16/14/572641614.db2.gz ATZBOVFCGNYIIN-QLSVQJPWSA-N 0 0 173.168 0.199 10 0 ACAERN CC(=O)CC[C@H](O)[C@@H](C)CO 238378125 572641629 /nfs/dbraw/zinc/64/16/29/572641629.db2.gz NFSTXMWLNWUJPK-XPUUQOCRSA-N 0 0 160.213 0.345 10 0 ACAERN CC[C@H](O)CN1CCCCC1=O 48235670 572641651 /nfs/dbraw/zinc/64/16/51/572641651.db2.gz BUSCSPQBYXQXEX-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN COC[C@H](O)CSC[C@H](C)O 238378216 572641753 /nfs/dbraw/zinc/64/17/53/572641753.db2.gz FRYKDWYCQDOLMY-BQBZGAKWSA-N 0 0 180.269 0.108 10 0 ACAERN COC(=O)C1=C(NCCO)CCCC1 238378332 572641765 /nfs/dbraw/zinc/64/17/65/572641765.db2.gz CVMYSGXMONTWOO-UHFFFAOYSA-N 0 0 199.250 0.569 10 0 ACAERN CC[C@@H](O)Cn1cccnc1=O 48235622 572641803 /nfs/dbraw/zinc/64/18/03/572641803.db2.gz PAPNLNPXAVACOW-SSDOTTSWSA-N 0 0 168.196 0.014 10 0 ACAERN C[NH2+][C@@H](CO)c1ncccc1C(=O)[O-] 238373680 572641817 /nfs/dbraw/zinc/64/18/17/572641817.db2.gz UBXLFYODYTUXAT-ZETCQYMHSA-N 0 0 196.206 0.033 10 0 ACAERN Cn1nnc(CC(=O)CC2CCC2)n1 236116307 572641859 /nfs/dbraw/zinc/64/18/59/572641859.db2.gz SECZLMWOUFESGA-UHFFFAOYSA-N 0 0 194.238 0.512 10 0 ACAERN COc1cc2c(cc1N)OCC2=O 714116352 572641922 /nfs/dbraw/zinc/64/19/22/572641922.db2.gz YKNRTEWAGYEDLP-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN C[C@H]1CN(C)C[C@@H](CC(=O)[O-])[N@@H+]1C 251792022 572642537 /nfs/dbraw/zinc/64/25/37/572642537.db2.gz XDNQBFBGBFZUAP-JGVFFNPUSA-N 0 0 186.255 0.095 10 0 ACAERN C[C@@H](CO)[C@@H](O)C(=O)OC(C)(C)C 238378003 572641991 /nfs/dbraw/zinc/64/19/91/572641991.db2.gz NFCVIAKJBXHUDJ-NKWVEPMBSA-N 0 0 190.239 0.317 10 0 ACAERN COc1ccccc1[C@H](O)[C@H](O)CO 238373511 572642539 /nfs/dbraw/zinc/64/25/39/572642539.db2.gz HVYOXIXPMFYUIY-SCZZXKLOSA-N 0 0 198.218 0.082 10 0 ACAERN CC[C@@H](O)CN1CCOC1=O 48235699 572641993 /nfs/dbraw/zinc/64/19/93/572641993.db2.gz YFMCBBXJLFUSAT-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN CC[C@H](O)Cn1c(C)cccc1=O 48235715 572642030 /nfs/dbraw/zinc/64/20/30/572642030.db2.gz ABORZSIJCAJCFC-VIFPVBQESA-N 0 0 181.235 0.928 10 0 ACAERN CCONC(=S)NCCOC 307851219 572642188 /nfs/dbraw/zinc/64/21/88/572642188.db2.gz ALFACWADQKDTCX-UHFFFAOYSA-N 0 0 178.257 0.048 10 0 ACAERN COC(=O)c1cc([C@H]([NH3+])CO)co1 238378037 572642242 /nfs/dbraw/zinc/64/22/42/572642242.db2.gz PWDKYUHKZDXXRG-ZCFIWIBFSA-N 0 0 185.179 0.058 10 0 ACAERN C[C@@H]1C[N@H+](C)C[C@@H](C(=O)[O-])[C@H]1C 251788539 572642286 /nfs/dbraw/zinc/64/22/86/572642286.db2.gz WWIYVXVQDKRDFF-GJMOJQLCSA-N 0 0 171.240 0.905 10 0 ACAERN COc1ccccc1[C@H](O)[C@@H](O)CO 238373424 572642295 /nfs/dbraw/zinc/64/22/95/572642295.db2.gz HVYOXIXPMFYUIY-WPRPVWTQSA-N 0 0 198.218 0.082 10 0 ACAERN CCCn1ccn(C[C@H](C)O)c1=O 87666683 572647610 /nfs/dbraw/zinc/64/76/10/572647610.db2.gz IPJNIPWVYLYBGX-QMMMGPOBSA-N 0 0 184.239 0.441 10 0 ACAERN CSC[C@H](N)C(=O)OC(C)C 238374048 572642338 /nfs/dbraw/zinc/64/23/38/572642338.db2.gz NJMZLIPBHGENAI-LURJTMIESA-N 0 0 177.269 0.628 10 0 ACAERN CC(=O)N[C@@H](C)CC[C@H]1CCC(=O)N1 238374253 572642347 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572646829 /nfs/dbraw/zinc/64/68/29/572646829.db2.gz TULKGIWGOBMHCQ-UHFFFAOYSA-N 0 0 165.148 0.550 10 0 ACAERN CC(=O)CCCn1ccn(C)c1=O 87666591 572646877 /nfs/dbraw/zinc/64/68/77/572646877.db2.gz KDASHHLEGZVRQD-UHFFFAOYSA-N 0 0 182.223 0.556 10 0 ACAERN CCCn1ccn(CCO)c1=O 87666679 572646839 /nfs/dbraw/zinc/64/68/39/572646839.db2.gz LYUKIFASENGWFO-UHFFFAOYSA-N 0 0 170.212 0.052 10 0 ACAERN NC(=O)OCCOC(=O)C1CC1 308085498 572646898 /nfs/dbraw/zinc/64/68/98/572646898.db2.gz NOOKQWCXOGJTLD-UHFFFAOYSA-N 0 0 173.168 0.035 10 0 ACAERN CCn1ccn(CCCCCO)c1=O 87666646 572646907 /nfs/dbraw/zinc/64/69/07/572646907.db2.gz VAAXUKZQMIYZLD-UHFFFAOYSA-N 0 0 198.266 0.832 10 0 ACAERN C[C@H](O)CCCCn1ccn(C)c1=O 87666810 572646919 /nfs/dbraw/zinc/64/69/19/572646919.db2.gz PHAOAIZIMIUPOK-VIFPVBQESA-N 0 0 198.266 0.738 10 0 ACAERN O=C([O-])CC[NH2+]C[C@@H]1CCCS1 87668940 572646941 /nfs/dbraw/zinc/64/69/41/572646941.db2.gz OKLFVYBXPVNMOL-ZETCQYMHSA-N 0 0 189.280 0.946 10 0 ACAERN C/C=C\[C@H](O)CCC(=O)OC 307854906 572646976 /nfs/dbraw/zinc/64/69/76/572646976.db2.gz CSCQAHBOWLXSDG-AVALRIAPSA-N 0 0 158.197 0.877 10 0 ACAERN O=C(OCCO)C1(CCF)CC1 308085010 572646993 /nfs/dbraw/zinc/64/69/93/572646993.db2.gz MUFIYGIAWMVSLT-UHFFFAOYSA-N 0 0 176.187 0.662 10 0 ACAERN Cc1cc(C(=O)Nc2ncc[nH]2)on1 70152780 572647016 /nfs/dbraw/zinc/64/70/16/572647016.db2.gz VAENCAVEQHTCNG-UHFFFAOYSA-N 0 0 192.178 0.380 10 0 ACAERN C[C@@H](CO)[C@H](C(N)=O)c1ccccc1 238379590 572647021 /nfs/dbraw/zinc/64/70/21/572647021.db2.gz CWFLPOJPTHOASF-WPRPVWTQSA-N 0 0 193.246 0.884 10 0 ACAERN CNC(=O)C[NH2+]C[C@H]1CCCS1 87668994 572647092 /nfs/dbraw/zinc/64/70/92/572647092.db2.gz FMDUGGPVOMLECG-SSDOTTSWSA-N 0 0 188.296 0.218 10 0 ACAERN CCn1ccn(C[C@H](O)C(C)C)c1=O 87666804 572647117 /nfs/dbraw/zinc/64/71/17/572647117.db2.gz LAALZBMQAPGGMT-VIFPVBQESA-N 0 0 198.266 0.687 10 0 ACAERN CCn1ccn(CCC(C)=O)c1=O 87666561 572647121 /nfs/dbraw/zinc/64/71/21/572647121.db2.gz GOYSBJPYMHVAKT-UHFFFAOYSA-N 0 0 182.223 0.649 10 0 ACAERN 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161.201 0.215 10 0 ACAERN O=c1n(CCCO)ccn1C1CC1 87666718 572647410 /nfs/dbraw/zinc/64/74/10/572647410.db2.gz HZYUWINZNVBDTJ-UHFFFAOYSA-N 0 0 182.223 0.367 10 0 ACAERN CC[C@H](C)[C@@H](O)Cn1ccn(C)c1=O 87666823 572647484 /nfs/dbraw/zinc/64/74/84/572647484.db2.gz URQZMOFGLSJWPI-IUCAKERBSA-N 0 0 198.266 0.594 10 0 ACAERN CC[C@H]1CC[N@@H+]1CC(=O)[N-]OC 308085054 572647540 /nfs/dbraw/zinc/64/75/40/572647540.db2.gz MZSYWLIDOAAVNI-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN CCC(=O)Cn1ccn(C2CC2)c1=O 87666638 572647627 /nfs/dbraw/zinc/64/76/27/572647627.db2.gz FXFAUAJVPVVLMQ-UHFFFAOYSA-N 0 0 194.234 0.964 10 0 ACAERN CCn1ccn(CCC[C@@H](C)O)c1=O 87666786 572647634 /nfs/dbraw/zinc/64/76/34/572647634.db2.gz NYFZNDILRBHUGX-SECBINFHSA-N 0 0 198.266 0.831 10 0 ACAERN Cc1nccn1Cc1nnc(C)n1C 70162758 572648967 /nfs/dbraw/zinc/64/89/67/572648967.db2.gz OJUKIRDJJGVGHD-UHFFFAOYSA-N 0 0 191.238 0.677 10 0 ACAERN CCn1ccn(C[C@@H](O)C2CC2)c1=O 87666795 572647680 /nfs/dbraw/zinc/64/76/80/572647680.db2.gz NCMNFSLHZWBRAI-SECBINFHSA-N 0 0 196.250 0.441 10 0 ACAERN O=c1n(CCCCO)ccn1C1CC1 87666710 572647706 /nfs/dbraw/zinc/64/77/06/572647706.db2.gz NKCDXBOUMKFKBH-UHFFFAOYSA-N 0 0 196.250 0.757 10 0 ACAERN CCCn1ccn(C[C@@H](O)CC)c1=O 87666692 572647729 /nfs/dbraw/zinc/64/77/29/572647729.db2.gz ZENKFNUMQBNTEN-VIFPVBQESA-N 0 0 198.266 0.831 10 0 ACAERN CONC(=O)CCC[C@@H](C)O 307852173 572647804 /nfs/dbraw/zinc/64/78/04/572647804.db2.gz AWLJQYQZKORDQN-ZCFIWIBFSA-N 0 0 161.201 0.215 10 0 ACAERN CNC(=O)C[NH2+]C[C@@H]1CCCS1 87668993 572647805 /nfs/dbraw/zinc/64/78/05/572647805.db2.gz FMDUGGPVOMLECG-ZETCQYMHSA-N 0 0 188.296 0.218 10 0 ACAERN CC[C@H](C)N1C(=O)[C@H](C)NC[C@@H]1C 252016292 572647806 /nfs/dbraw/zinc/64/78/06/572647806.db2.gz WQTRLAFHMPDOCW-CIUDSAMLSA-N 0 0 184.283 0.994 10 0 ACAERN O=C(OCC1CC1)c1nc[nH]n1 308085468 572647833 /nfs/dbraw/zinc/64/78/33/572647833.db2.gz NMSNYLRHIKGDGX-UHFFFAOYSA-N 0 0 167.168 0.372 10 0 ACAERN CON(C)C(=O)CCc1nc(C)no1 70154739 572647887 /nfs/dbraw/zinc/64/78/87/572647887.db2.gz FNAQYLQJOVEEEQ-UHFFFAOYSA-N 0 0 199.210 0.330 10 0 ACAERN COC[C@H](O)[C@H](C)C(OC)OC 238380615 572647912 /nfs/dbraw/zinc/64/79/12/572647912.db2.gz ZMYVIXNIVSYDRC-BQBZGAKWSA-N 0 0 178.228 0.249 10 0 ACAERN CC[C@@H](O)Cn1ccn(C2CC2)c1=O 87666722 572647953 /nfs/dbraw/zinc/64/79/53/572647953.db2.gz UDTJJAHUGLJORY-SECBINFHSA-N 0 0 196.250 0.756 10 0 ACAERN CC[C@H](C)N1C[C@H](C)N[C@@H](C)C1=O 251962308 572647954 /nfs/dbraw/zinc/64/79/54/572647954.db2.gz VVWWAIXYHXSEAZ-CIUDSAMLSA-N 0 0 184.283 0.994 10 0 ACAERN C=C=CSCC[C@@H]([NH3+])C(=O)[O-] 307851963 572648012 /nfs/dbraw/zinc/64/80/12/572648012.db2.gz AQUHBMNGUQGTNC-ZCFIWIBFSA-N 0 0 173.237 0.820 10 0 ACAERN CN1CCC[N@@H+]2[C@@H](CC[C@H]2C(=O)[O-])C1 250363096 572648024 /nfs/dbraw/zinc/64/80/24/572648024.db2.gz DPJZSXABDQWRLT-IUCAKERBSA-N 0 0 198.266 0.240 10 0 ACAERN CCC[C@@H](O)Cn1ccn(CC)c1=O 87666797 572648049 /nfs/dbraw/zinc/64/80/49/572648049.db2.gz YZJQTEPUPIEYOE-SECBINFHSA-N 0 0 198.266 0.831 10 0 ACAERN CCCn1ccn(CC[C@H](C)O)c1=O 87666843 572648055 /nfs/dbraw/zinc/64/80/55/572648055.db2.gz YROVBAZWFXAATP-VIFPVBQESA-N 0 0 198.266 0.831 10 0 ACAERN CCn1ccn(CCCO)c1=O 87666656 572648109 /nfs/dbraw/zinc/64/81/09/572648109.db2.gz IRQZJOJFETVUSW-UHFFFAOYSA-N 0 0 170.212 0.052 10 0 ACAERN CC[C@H](C)[C@H](O)Cn1ccn(C)c1=O 87666821 572648113 /nfs/dbraw/zinc/64/81/13/572648113.db2.gz URQZMOFGLSJWPI-DTWKUNHWSA-N 0 0 198.266 0.594 10 0 ACAERN COC(=O)[C@@H](NC=O)[C@H]1C=CCCC1 238379776 572648142 /nfs/dbraw/zinc/64/81/42/572648142.db2.gz XOGFSXJBVRCELI-IUCAKERBSA-N 0 0 197.234 0.630 10 0 ACAERN CCC(=O)Cn1ccn(CC)c1=O 87666558 572648201 /nfs/dbraw/zinc/64/82/01/572648201.db2.gz XZCVBEVFMZMUBZ-UHFFFAOYSA-N 0 0 182.223 0.649 10 0 ACAERN CCn1ccn(CC(=O)C2CC2)c1=O 87666557 572648235 /nfs/dbraw/zinc/64/82/35/572648235.db2.gz URFYZNQEXBDNAL-UHFFFAOYSA-N 0 0 194.234 0.649 10 0 ACAERN CC(=O)CCCCn1ccn(C)c1=O 87666573 572648323 /nfs/dbraw/zinc/64/83/23/572648323.db2.gz YFFMBIJYYXIKEK-UHFFFAOYSA-N 0 0 196.250 0.946 10 0 ACAERN CCCOC(=O)[C@@H](C)NOC 307852289 572648351 /nfs/dbraw/zinc/64/83/51/572648351.db2.gz CCKBAWJFCNEWSE-ZCFIWIBFSA-N 0 0 161.201 0.479 10 0 ACAERN CCCn1ccn(C[C@H](O)CC)c1=O 87666691 572648369 /nfs/dbraw/zinc/64/83/69/572648369.db2.gz ZENKFNUMQBNTEN-SECBINFHSA-N 0 0 198.266 0.831 10 0 ACAERN Cn1ccn(CCCCCO)c1=O 87666663 572648433 /nfs/dbraw/zinc/64/84/33/572648433.db2.gz ROTCSJRQAOSGJW-UHFFFAOYSA-N 0 0 184.239 0.349 10 0 ACAERN CCC[C@H](O)Cn1ccn(CC)c1=O 87666796 572648456 /nfs/dbraw/zinc/64/84/56/572648456.db2.gz YZJQTEPUPIEYOE-VIFPVBQESA-N 0 0 198.266 0.831 10 0 ACAERN CC[C@@H](C)C(=O)Cn1ccn(C)c1=O 87666574 572648469 /nfs/dbraw/zinc/64/84/69/572648469.db2.gz XVOLTMCRKCAKDQ-MRVPVSSYSA-N 0 0 196.250 0.802 10 0 ACAERN COc1cc(C)ccc1OCC(O)O 238380402 572648471 /nfs/dbraw/zinc/64/84/71/572648471.db2.gz JMMZAQRGUAAIOY-UHFFFAOYSA-N 0 0 198.218 0.693 10 0 ACAERN CCCn1ccn(C[C@@H](C)O)c1=O 87666682 572648533 /nfs/dbraw/zinc/64/85/33/572648533.db2.gz IPJNIPWVYLYBGX-MRVPVSSYSA-N 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/nfs/dbraw/zinc/64/90/91/572649091.db2.gz BJWAVXFXNMHXSH-UHFFFAOYSA-N 0 0 197.234 0.214 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CCCS1)C(N)=O 87669285 572649132 /nfs/dbraw/zinc/64/91/32/572649132.db2.gz PZRWVIMPKPACDY-NKWVEPMBSA-N 0 0 188.296 0.345 10 0 ACAERN O=C1CCN(CCOCC2CC2)C1 236405842 572649165 /nfs/dbraw/zinc/64/91/65/572649165.db2.gz FMKHFYCEHSCYJJ-UHFFFAOYSA-N 0 0 183.251 0.688 10 0 ACAERN C[C@@H](O)CCn1ccn(C2CC2)c1=O 87666899 572649173 /nfs/dbraw/zinc/64/91/73/572649173.db2.gz ZPWOVUXZUHJULO-MRVPVSSYSA-N 0 0 196.250 0.756 10 0 ACAERN CCn1ccn(CC[C@@H](C)O)c1=O 87666802 572649216 /nfs/dbraw/zinc/64/92/16/572649216.db2.gz ZSRCXDXBDAIUHO-MRVPVSSYSA-N 0 0 184.239 0.441 10 0 ACAERN CC[C@H](C)N1C(=O)[C@H](C)NC[C@H]1C 252016294 572649334 /nfs/dbraw/zinc/64/93/34/572649334.db2.gz WQTRLAFHMPDOCW-YIZRAAEISA-N 0 0 184.283 0.994 10 0 ACAERN CN1CCC[N@@H+]2[C@@H](CC[C@@H]2C(=O)[O-])C1 250363091 572649340 /nfs/dbraw/zinc/64/93/40/572649340.db2.gz DPJZSXABDQWRLT-DTWKUNHWSA-N 0 0 198.266 0.240 10 0 ACAERN CC[C@@H](O)Cn1ccn(CC)c1=O 87666660 572649382 /nfs/dbraw/zinc/64/93/82/572649382.db2.gz IFZBKPPJNWORGH-MRVPVSSYSA-N 0 0 184.239 0.441 10 0 ACAERN CCn1ccn(C[C@@H](O)C(C)C)c1=O 87666805 572649390 /nfs/dbraw/zinc/64/93/90/572649390.db2.gz LAALZBMQAPGGMT-SECBINFHSA-N 0 0 198.266 0.687 10 0 ACAERN C[C@H](O)CCn1ccn(C2CC2)c1=O 87666898 572649457 /nfs/dbraw/zinc/64/94/57/572649457.db2.gz ZPWOVUXZUHJULO-QMMMGPOBSA-N 0 0 196.250 0.756 10 0 ACAERN CC(=O)CCN1C(=O)CCCCC1=O 70162281 572649521 /nfs/dbraw/zinc/64/95/21/572649521.db2.gz RZWPDCQUAGTGNZ-UHFFFAOYSA-N 0 0 197.234 0.895 10 0 ACAERN O=C(C[C@H]1C=CCC1)OCCO 308082873 572649530 /nfs/dbraw/zinc/64/95/30/572649530.db2.gz LBKWFPWZNVEQII-QMMMGPOBSA-N 0 0 170.208 0.878 10 0 ACAERN CCn1ccn(CC[C@H](C)O)c1=O 87666803 572649627 /nfs/dbraw/zinc/64/96/27/572649627.db2.gz ZSRCXDXBDAIUHO-QMMMGPOBSA-N 0 0 184.239 0.441 10 0 ACAERN CCCn1ccn(CCCO)c1=O 87666688 572649642 /nfs/dbraw/zinc/64/96/42/572649642.db2.gz DKMQPUUUVCIMJS-UHFFFAOYSA-N 0 0 184.239 0.442 10 0 ACAERN CCCn1ccn(CC(C)=O)c1=O 87666598 572649660 /nfs/dbraw/zinc/64/96/60/572649660.db2.gz STUNIWPNUFUHAZ-UHFFFAOYSA-N 0 0 182.223 0.649 10 0 ACAERN C/C=C\[C@@H](O)CC(=O)CC(=O)OC 209265798 572649677 /nfs/dbraw/zinc/64/96/77/572649677.db2.gz DHNCXOFKOZKAGK-KFOINNEUSA-N 0 0 186.207 0.446 10 0 ACAERN CC(=O)CCn1ccn(C2CC2)c1=O 87666640 572649694 /nfs/dbraw/zinc/64/96/94/572649694.db2.gz ZHDVJQFEWFAXKM-UHFFFAOYSA-N 0 0 194.234 0.964 10 0 ACAERN CCn1ccn(CCC[C@H](C)O)c1=O 87666787 572649708 /nfs/dbraw/zinc/64/97/08/572649708.db2.gz NYFZNDILRBHUGX-VIFPVBQESA-N 0 0 198.266 0.831 10 0 ACAERN CN1CCC[N@H+]2[C@H](C(=O)[O-])CC[C@@H]2C1 250363090 572649722 /nfs/dbraw/zinc/64/97/22/572649722.db2.gz DPJZSXABDQWRLT-BDAKNGLRSA-N 0 0 198.266 0.240 10 0 ACAERN CC(C)n1ccn(CCC(N)=O)c1=O 87666782 572649756 /nfs/dbraw/zinc/64/97/56/572649756.db2.gz JZUVUYQGCIHORW-UHFFFAOYSA-N 0 0 197.238 0.106 10 0 ACAERN CCn1ccn(CCCCO)c1=O 87666648 572649870 /nfs/dbraw/zinc/64/98/70/572649870.db2.gz 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/nfs/dbraw/zinc/65/02/32/572650232.db2.gz BULYIIZCOPVBKW-RNFRBKRXSA-N 0 0 144.214 0.918 10 0 ACAERN C[C@@](O)(C[NH2+]C1CC1)c1cnccn1 85078473 572650292 /nfs/dbraw/zinc/65/02/92/572650292.db2.gz LBWCYIFZCLQFPK-SNVBAGLBSA-N 0 0 193.250 0.436 10 0 ACAERN CC1(C)CCC[C@H](O)[C@H]1O 116018804 572650474 /nfs/dbraw/zinc/65/04/74/572650474.db2.gz BULYIIZCOPVBKW-NKWVEPMBSA-N 0 0 144.214 0.918 10 0 ACAERN Cn1nnc(CCC[C@@H](O)C2CC2)n1 236124164 572650589 /nfs/dbraw/zinc/65/05/89/572650589.db2.gz KPZVZXQELJEPFY-MRVPVSSYSA-N 0 0 196.254 0.304 10 0 ACAERN O=C(CCC(F)F)OCCO 307856914 572650610 /nfs/dbraw/zinc/65/06/10/572650610.db2.gz CYUMGPGUJOMCQA-UHFFFAOYSA-N 0 0 168.139 0.567 10 0 ACAERN CC(C)OC(=O)Cc1c[nH]cn1 116039956 572650624 /nfs/dbraw/zinc/65/06/24/572650624.db2.gz OJHGGRPCXFKIAF-UHFFFAOYSA-N 0 0 168.196 0.904 10 0 ACAERN C[C@@H](c1nc(N)n(C)n1)n1cccn1 235282230 572650630 /nfs/dbraw/zinc/65/06/30/572650630.db2.gz JTGAJIVINUTABP-LURJTMIESA-N 0 0 192.226 0.203 10 0 ACAERN COC(OC)[C@](C)(O)c1cccnc1 85073087 572650821 /nfs/dbraw/zinc/65/08/21/572650821.db2.gz YVLFQPIFZFQIEC-SNVBAGLBSA-N 0 0 197.234 0.908 10 0 ACAERN COC(=O)[C@@H](NC=O)[C@@H]1C=CCCC1 238379865 572650804 /nfs/dbraw/zinc/65/08/04/572650804.db2.gz XOGFSXJBVRCELI-BDAKNGLRSA-N 0 0 197.234 0.630 10 0 ACAERN C[C@](O)(C[NH2+]C1CC1)c1cncnc1 85078441 572650923 /nfs/dbraw/zinc/65/09/23/572650923.db2.gz HQGRUSHWZBYVSP-JTQLQIEISA-N 0 0 193.250 0.436 10 0 ACAERN C[C@H]1CC(=O)O[C@H](CO)C1 196913325 572650970 /nfs/dbraw/zinc/65/09/70/572650970.db2.gz QXJCAXZPLMIRLB-RITPCOANSA-N 0 0 144.170 0.320 10 0 ACAERN C[C@@H]1CC(=O)O[C@@H](CO)C1 196913313 572650974 /nfs/dbraw/zinc/65/09/74/572650974.db2.gz QXJCAXZPLMIRLB-NTSWFWBYSA-N 0 0 144.170 0.320 10 0 ACAERN CC(=NN)C1CCS(=O)(=O)CC1 393313765 572651005 /nfs/dbraw/zinc/65/10/05/572651005.db2.gz FCEAGSMYEHTZBN-UHFFFAOYSA-N 0 0 190.268 0.146 10 0 ACAERN C[C@H]1CC(=O)O[C@@H](CO)C1 196913304 572651008 /nfs/dbraw/zinc/65/10/08/572651008.db2.gz QXJCAXZPLMIRLB-PHDIDXHHSA-N 0 0 144.170 0.320 10 0 ACAERN O=C1NCCN1CCOCC1CC1 236410852 572651237 /nfs/dbraw/zinc/65/12/37/572651237.db2.gz NZGMFQMSQVNYCM-UHFFFAOYSA-N 0 0 184.239 0.438 10 0 ACAERN COCCOCC(C)(C)CO 307855241 572651060 /nfs/dbraw/zinc/65/10/60/572651060.db2.gz CZKZYPJAGSHIOH-UHFFFAOYSA-N 0 0 162.229 0.668 10 0 ACAERN C[C@H](c1cn[nH]c1)N(O)C(N)=O 74330348 572651066 /nfs/dbraw/zinc/65/10/66/572651066.db2.gz XPXFJTDKALUIAN-SCSAIBSYSA-N 0 0 170.172 0.241 10 0 ACAERN COC(=O)C/C=C/C=C/CO 238380162 572651155 /nfs/dbraw/zinc/65/11/55/572651155.db2.gz WMJNXHHJCXYAQU-ZUVMSYQZSA-N 0 0 156.181 0.654 10 0 ACAERN O=C1C[C@H](O)Cc2nnsc21 74330284 572651168 /nfs/dbraw/zinc/65/11/68/572651168.db2.gz DKQYMUFKCDLUAQ-GSVOUGTGSA-N 0 0 170.193 0.028 10 0 ACAERN Cc1cccc(CNC(=S)NN)c1 48266244 572651171 /nfs/dbraw/zinc/65/11/71/572651171.db2.gz GVMAVYNLUZOFIO-UHFFFAOYSA-N 0 0 195.291 0.833 10 0 ACAERN O=C1NCCC[C@H]1COCC1CC1 236409013 572651231 /nfs/dbraw/zinc/65/12/31/572651231.db2.gz ZBZQKBHZTVDYNM-VIFPVBQESA-N 0 0 183.251 0.939 10 0 ACAERN COC(=O)Cc1c(C)c[nH]c1C=O 238380988 572651234 /nfs/dbraw/zinc/65/12/34/572651234.db2.gz FYZOORFBMNKKNS-UHFFFAOYSA-N 0 0 181.191 0.851 10 0 ACAERN NC(=S)C1(C(=O)NCC2CC2)CC1 87671920 572651245 /nfs/dbraw/zinc/65/12/45/572651245.db2.gz MCZCSLFQIASRNG-UHFFFAOYSA-N 0 0 198.291 0.579 10 0 ACAERN C[N@H+](C/C=C\C(=O)[O-])C(C)(C)CO 308085979 572651333 /nfs/dbraw/zinc/65/13/33/572651333.db2.gz HCRSLRYESRPVCB-PLNGDYQASA-N 0 0 187.239 0.330 10 0 ACAERN COC[C@@H](N)c1nc(C)c(C)o1 74330244 572651436 /nfs/dbraw/zinc/65/14/36/572651436.db2.gz IREJULNQRXYTEN-SSDOTTSWSA-N 0 0 170.212 0.938 10 0 ACAERN CSC1=CCOC1=O 196901032 572651477 /nfs/dbraw/zinc/65/14/77/572651477.db2.gz JMUCIFGSRWFVFN-UHFFFAOYSA-N 0 0 130.168 0.790 10 0 ACAERN [NH3+]CC[C@@H](C(=O)[O-])c1cnco1 74330449 572651507 /nfs/dbraw/zinc/65/15/07/572651507.db2.gz CFMWHIMSRLOCOV-RXMQYKEDSA-N 0 0 170.168 0.192 10 0 ACAERN COC(=O)c1ccc([C@H](C)NN)cc1 72233099 572651513 /nfs/dbraw/zinc/65/15/13/572651513.db2.gz SOPHZHGGFMMQPB-ZETCQYMHSA-N 0 0 194.234 0.998 10 0 ACAERN O=C1NCCN1CCCOCC1CC1 236410155 572651517 /nfs/dbraw/zinc/65/15/17/572651517.db2.gz PZEJMPTZHHRCEL-UHFFFAOYSA-N 0 0 198.266 0.828 10 0 ACAERN CC/C=C\C(=O)NCCCO 307857377 572651577 /nfs/dbraw/zinc/65/15/77/572651577.db2.gz FCTKXDMEFMTTPJ-HYXAFXHYSA-N 0 0 157.213 0.451 10 0 ACAERN C[NH2+]Cc1noc(C)c1C(=O)[O-] 74330475 572651585 /nfs/dbraw/zinc/65/15/85/572651585.db2.gz CXVTWTRKBCOOSR-UHFFFAOYSA-N 0 0 170.168 0.401 10 0 ACAERN CC[C@@H](C)[N@@H+]1CCN[C@@H](C(=O)[O-])C1 251844609 572652103 /nfs/dbraw/zinc/65/21/03/572652103.db2.gz LZXAHYDBTCLUFZ-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1Cc2[n-]n(C)c(=O)c2[C@@H](C)[NH2+]1 251822400 572652203 /nfs/dbraw/zinc/65/22/03/572652203.db2.gz PAOFCIMFZQSMIX-NTSWFWBYSA-N 0 0 181.239 0.721 10 0 ACAERN C[C@@H]1[NH2+][C@H](C)Cc2[n-]n(C)c(=O)c21 251822406 572652226 /nfs/dbraw/zinc/65/22/26/572652226.db2.gz PAOFCIMFZQSMIX-RITPCOANSA-N 0 0 181.239 0.721 10 0 ACAERN C[C@@](O)(C[NH2+]C1CC1)c1cncnc1 85078438 572652260 /nfs/dbraw/zinc/65/22/60/572652260.db2.gz HQGRUSHWZBYVSP-SNVBAGLBSA-N 0 0 193.250 0.436 10 0 ACAERN C=CC(=O)N1CCC[N@@H+](C)C[C@H]1C 235282396 572652363 /nfs/dbraw/zinc/65/23/63/572652363.db2.gz DNUFPRNHASAXTH-SECBINFHSA-N 0 0 182.267 0.725 10 0 ACAERN Nc1ccc2c(c1N)C(=O)CO2 714119124 572652295 /nfs/dbraw/zinc/65/22/95/572652295.db2.gz RWVGOUYBKKNOLE-UHFFFAOYSA-N 0 0 164.164 0.426 10 0 ACAERN Cn1nnc(CCC[C@H](O)C2CC2)n1 236124273 572652440 /nfs/dbraw/zinc/65/24/40/572652440.db2.gz KPZVZXQELJEPFY-QMMMGPOBSA-N 0 0 196.254 0.304 10 0 ACAERN Cn1nc2c(c(C=O)c1=O)CCC2 77067042 572654139 /nfs/dbraw/zinc/65/41/39/572654139.db2.gz DCINUNYPBVKWHD-UHFFFAOYSA-N 0 0 178.191 0.082 10 0 ACAERN CC[C@H](C)[N@@H+]1CCN[C@@H](C(=O)[O-])C1 251844610 572652587 /nfs/dbraw/zinc/65/25/87/572652587.db2.gz LZXAHYDBTCLUFZ-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1Cc2[n-]n(C)c(=O)c2[C@H](C)[NH2+]1 251822411 572652627 /nfs/dbraw/zinc/65/26/27/572652627.db2.gz PAOFCIMFZQSMIX-WDSKDSINSA-N 0 0 181.239 0.721 10 0 ACAERN CN(C(=O)C1(C(N)=S)CC1)C1CC1 87672065 572652686 /nfs/dbraw/zinc/65/26/86/572652686.db2.gz IWNIIWARXYNDCN-UHFFFAOYSA-N 0 0 198.291 0.674 10 0 ACAERN COC[C@@H](N)c1oc(C)nc1C 74330251 572652700 /nfs/dbraw/zinc/65/27/00/572652700.db2.gz UWHRFZNZSDOLJP-SSDOTTSWSA-N 0 0 170.212 0.938 10 0 ACAERN COC[C@H](N)c1oc(C)nc1C 74330257 572652715 /nfs/dbraw/zinc/65/27/15/572652715.db2.gz UWHRFZNZSDOLJP-ZETCQYMHSA-N 0 0 170.212 0.938 10 0 ACAERN COC(C)(C)CCn1nncc1N 713445592 572652778 /nfs/dbraw/zinc/65/27/78/572652778.db2.gz JJFWVDRIAFMRKR-UHFFFAOYSA-N 0 0 184.243 0.675 10 0 ACAERN Cn1nnc(CCC(=O)C2CC2)n1 236123920 572652950 /nfs/dbraw/zinc/65/29/50/572652950.db2.gz WWDRINZQQQCVAW-UHFFFAOYSA-N 0 0 180.211 0.122 10 0 ACAERN CCN(C)C(=O)C1(C(N)=S)CC1 87672059 572652957 /nfs/dbraw/zinc/65/29/57/572652957.db2.gz TZZXBKKYZZXBHU-UHFFFAOYSA-N 0 0 186.280 0.531 10 0 ACAERN C[C@](O)(C[NH2+]C1CC1)c1cnccn1 85078476 572652967 /nfs/dbraw/zinc/65/29/67/572652967.db2.gz LBWCYIFZCLQFPK-JTQLQIEISA-N 0 0 193.250 0.436 10 0 ACAERN CCOCCONC(=O)CC 307856795 572653051 /nfs/dbraw/zinc/65/30/51/572653051.db2.gz CRLZIVGQBYNKIF-UHFFFAOYSA-N 0 0 161.201 0.481 10 0 ACAERN Cn1nnc(CCCC(=O)C2CC2)n1 236123973 572653058 /nfs/dbraw/zinc/65/30/58/572653058.db2.gz UDYBBFGBWUWGOL-UHFFFAOYSA-N 0 0 194.238 0.512 10 0 ACAERN C=COCCCNC(=S)NC 307856809 572653095 /nfs/dbraw/zinc/65/30/95/572653095.db2.gz CRXQOAMTKHCNAV-UHFFFAOYSA-N 0 0 174.269 0.631 10 0 ACAERN CCCNC(=O)C1(C(N)=S)CC1 87671840 572653147 /nfs/dbraw/zinc/65/31/47/572653147.db2.gz MHLSNIBLGIPLHN-UHFFFAOYSA-N 0 0 186.280 0.579 10 0 ACAERN C[C@@H](O)CC[C@H](O)CCCCO 238380750 572653213 /nfs/dbraw/zinc/65/32/13/572653213.db2.gz LORPSDHILBAXNG-RKDXNWHRSA-N 0 0 176.256 0.671 10 0 ACAERN C[C@H]1C[C@H](C(=O)[O-])[N@@H+]1C 196902078 572653327 /nfs/dbraw/zinc/65/33/27/572653327.db2.gz QREZADOEQQIXCM-CRCLSJGQSA-N 0 0 129.159 0.164 10 0 ACAERN C[NH2+]CC(=O)c1o[n-]c(=O)c1C 74330383 572653366 /nfs/dbraw/zinc/65/33/66/572653366.db2.gz ZBVVVXALABQQFA-UHFFFAOYSA-N 0 0 170.168 0.091 10 0 ACAERN COC[C@@H](C)CN(C)C(C)=O 307857693 572654265 /nfs/dbraw/zinc/65/42/65/572654265.db2.gz DFQNNBZFXLYRKI-ZETCQYMHSA-N 0 0 159.229 0.747 10 0 ACAERN [NH3+]CC[C@H](C(=O)[O-])c1cnco1 74330454 572653481 /nfs/dbraw/zinc/65/34/81/572653481.db2.gz CFMWHIMSRLOCOV-YFKPBYRVSA-N 0 0 170.168 0.192 10 0 ACAERN C[C@@H](c1cn[nH]c1)N(O)C(N)=O 74330343 572653513 /nfs/dbraw/zinc/65/35/13/572653513.db2.gz XPXFJTDKALUIAN-BYPYZUCNSA-N 0 0 170.172 0.241 10 0 ACAERN C[C@@H]1CN(C)CC[N@@H+]1[C@@H]1CCC(=O)C1 235282700 572653534 /nfs/dbraw/zinc/65/35/34/572653534.db2.gz XSZUMQIMRYRWHH-NXEZZACHSA-N 0 0 196.294 0.744 10 0 ACAERN O=C1NCC[C@H]1COCC(F)(F)F 236127145 572653591 /nfs/dbraw/zinc/65/35/91/572653591.db2.gz FKHVMFPTCIMZMR-YFKPBYRVSA-N 0 0 197.156 0.701 10 0 ACAERN C[C@@H]1Cc2[n-]n(C)c(=O)c2[C@@H](C)[NH2+]1 251822402 572653724 /nfs/dbraw/zinc/65/37/24/572653724.db2.gz PAOFCIMFZQSMIX-PHDIDXHHSA-N 0 0 181.239 0.721 10 0 ACAERN COC(OC)[C@@](C)(O)c1cncnc1 85073308 572653909 /nfs/dbraw/zinc/65/39/09/572653909.db2.gz BYOKFXPVFGPZFO-VIFPVBQESA-N 0 0 198.222 0.303 10 0 ACAERN CC(=O)c1c2c(nn(C)c1=O)CCC2 77067122 572654004 /nfs/dbraw/zinc/65/40/04/572654004.db2.gz PJFHDBBOKGNICT-UHFFFAOYSA-N 0 0 192.218 0.472 10 0 ACAERN O=C1COc2ccc(O)c(CO)c21 714119148 572654042 /nfs/dbraw/zinc/65/40/42/572654042.db2.gz WZPXUXXMZUVUNH-UHFFFAOYSA-N 0 0 180.159 0.460 10 0 ACAERN O=C(/C=C/C1CCC1)OCCO 308086497 572656976 /nfs/dbraw/zinc/65/69/76/572656976.db2.gz OMGYMKPYZMLUBK-SNAWJCMRSA-N 0 0 170.208 0.878 10 0 ACAERN CC(C)Cn1ncc([O-])c1C[NH3+] 74331277 572654193 /nfs/dbraw/zinc/65/41/93/572654193.db2.gz OASNLTUHAUWZTQ-UHFFFAOYSA-N 0 0 169.228 0.703 10 0 ACAERN Cn1c(CO)nnc1SCCF 308086516 572654263 /nfs/dbraw/zinc/65/42/63/572654263.db2.gz OOUPVFGZRPZYJX-UHFFFAOYSA-N 0 0 191.231 0.369 10 0 ACAERN CC(C)OC[C@H](O)Cc1nncn1C 689690777 572654241 /nfs/dbraw/zinc/65/42/41/572654241.db2.gz RFPBNEDEGOHNBA-MRVPVSSYSA-N 0 0 199.254 0.144 10 0 ACAERN O=C1C[C@@H](O)Cc2scnc21 74331988 572657482 /nfs/dbraw/zinc/65/74/82/572657482.db2.gz LJOKMALOYQOPAT-SCSAIBSYSA-N 0 0 169.205 0.633 10 0 ACAERN C[C@@H]1CCc2n[nH]c(=O)c(C=O)c2C1 77060366 572654285 /nfs/dbraw/zinc/65/42/85/572654285.db2.gz NHCWGRJVGLWJFU-ZCFIWIBFSA-N 0 0 192.218 0.707 10 0 ACAERN O=C(CNc1nncs1)NC1CC1 70187218 572654423 /nfs/dbraw/zinc/65/44/23/572654423.db2.gz ZAOPSKFUMQCAQO-UHFFFAOYSA-N 0 0 198.251 0.229 10 0 ACAERN O=C(NCCCF)c1ccno1 308086825 572654481 /nfs/dbraw/zinc/65/44/81/572654481.db2.gz OYBGKJIWQITFGC-UHFFFAOYSA-N 0 0 172.159 0.764 10 0 ACAERN N[C@@H]1CSc2c[nH]cc2C1=O 74333771 572654483 /nfs/dbraw/zinc/65/44/83/572654483.db2.gz MKJMQWKJNMGUTD-RXMQYKEDSA-N 0 0 168.221 0.630 10 0 ACAERN CO[C@@H](CO)C[C@@H](C)CCO 238382251 572654488 /nfs/dbraw/zinc/65/44/88/572654488.db2.gz BKMYWCPDBWEBKQ-JGVFFNPUSA-N 0 0 162.229 0.402 10 0 ACAERN COC(OC)[C@](C)(O)c1cnccn1 85073268 572654538 /nfs/dbraw/zinc/65/45/38/572654538.db2.gz KIKQUJVUDMCWQA-SECBINFHSA-N 0 0 198.222 0.303 10 0 ACAERN COC(=O)[C@H]1Cn2cccc2C=N1 117375685 572654595 /nfs/dbraw/zinc/65/45/95/572654595.db2.gz MXKFBTJUIZRVGV-MRVPVSSYSA-N 0 0 178.191 0.462 10 0 ACAERN C[C@H](c1ccc[nH]1)N(O)C(N)=O 74332344 572654633 /nfs/dbraw/zinc/65/46/33/572654633.db2.gz KGWAZLCBZZJVAE-RXMQYKEDSA-N 0 0 169.184 0.846 10 0 ACAERN O=c1[nH]nc(C(F)(F)F)cc1CO 77060096 572654662 /nfs/dbraw/zinc/65/46/62/572654662.db2.gz RNGXAQOXYJNZRB-UHFFFAOYSA-N 0 0 194.112 0.693 10 0 ACAERN CCn1nc2c(c(CO)c1=O)CCC2 77067133 572654685 /nfs/dbraw/zinc/65/46/85/572654685.db2.gz PJVUZQSCBHLBLU-UHFFFAOYSA-N 0 0 194.234 0.244 10 0 ACAERN CCC[C@@H]([NH3+])c1cc(=O)n(C)[n-]1 74331721 572654736 /nfs/dbraw/zinc/65/47/36/572654736.db2.gz ZPTGOUQUAUKWNI-ZCFIWIBFSA-N 0 0 169.228 0.332 10 0 ACAERN C[C@H]1C[N@H+](C)CC[C@@]1(O)CC(=O)[O-] 251907232 572654793 /nfs/dbraw/zinc/65/47/93/572654793.db2.gz WWSIEHPZAXOFCP-IONNQARKSA-N 0 0 187.239 0.164 10 0 ACAERN CO[C@@H](CO)C[C@H](C)CCO 238382333 572654812 /nfs/dbraw/zinc/65/48/12/572654812.db2.gz BKMYWCPDBWEBKQ-HTQZYQBOSA-N 0 0 162.229 0.402 10 0 ACAERN C[C@@H](O)CCc1cccn1CCO 238382239 572654818 /nfs/dbraw/zinc/65/48/18/572654818.db2.gz PMUQRKYISYFSMX-SECBINFHSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@H]1CCc2n[nH]c(=O)c(C=O)c2C1 77060367 572654840 /nfs/dbraw/zinc/65/48/40/572654840.db2.gz NHCWGRJVGLWJFU-LURJTMIESA-N 0 0 192.218 0.707 10 0 ACAERN COC(=O)[C@@H]1Cn2cccc2C=N1 117375683 572654911 /nfs/dbraw/zinc/65/49/11/572654911.db2.gz MXKFBTJUIZRVGV-QMMMGPOBSA-N 0 0 178.191 0.462 10 0 ACAERN CCCn1nc2c(c(N)c1=O)CCC2 77067249 572654941 /nfs/dbraw/zinc/65/49/41/572654941.db2.gz JBDYWCQDXNOGHI-UHFFFAOYSA-N 0 0 193.250 0.724 10 0 ACAERN O=C1COc2cc(CO)c(O)cc21 714119149 572655044 /nfs/dbraw/zinc/65/50/44/572655044.db2.gz WZXRKLYEDGKPBN-UHFFFAOYSA-N 0 0 180.159 0.460 10 0 ACAERN CNC(=O)CCN1CCSC1=O 70187033 572655061 /nfs/dbraw/zinc/65/50/61/572655061.db2.gz RNEUMWJRFXVPAA-UHFFFAOYSA-N 0 0 188.252 0.291 10 0 ACAERN COC[C@H](C)CN(C)C(C)=O 307857692 572655088 /nfs/dbraw/zinc/65/50/88/572655088.db2.gz DFQNNBZFXLYRKI-SSDOTTSWSA-N 0 0 159.229 0.747 10 0 ACAERN CCOC(=O)C1COCOC1 117373622 572655090 /nfs/dbraw/zinc/65/50/90/572655090.db2.gz GYUZISSEXUCXLL-UHFFFAOYSA-N 0 0 160.169 0.170 10 0 ACAERN CC(C)c1noc(C(=O)CN)n1 74332103 572655345 /nfs/dbraw/zinc/65/53/45/572655345.db2.gz SZCAOGPLMZZLSP-UHFFFAOYSA-N 0 0 169.184 0.334 10 0 ACAERN C[C@H]1CCc2nn(C)c(=O)c(N)c2C1 77067652 572655358 /nfs/dbraw/zinc/65/53/58/572655358.db2.gz RVLMVSORMPIODN-LURJTMIESA-N 0 0 193.250 0.487 10 0 ACAERN CON(C)C(=O)CCSC 70186821 572655383 /nfs/dbraw/zinc/65/53/83/572655383.db2.gz PAZSOYFWMXXEJH-UHFFFAOYSA-N 0 0 163.242 0.759 10 0 ACAERN [NH3+][C@@H](CCCCCF)C(=O)[O-] 307855981 572655392 /nfs/dbraw/zinc/65/53/92/572655392.db2.gz DGSIIJVUFQFBFC-LURJTMIESA-N 0 0 163.192 0.928 10 0 ACAERN O=c1[nH]nc2c(c1CO)CCCC2 77060269 572655444 /nfs/dbraw/zinc/65/54/44/572655444.db2.gz XMICDBLQDYVMGV-UHFFFAOYSA-N 0 0 180.207 0.141 10 0 ACAERN C[C@@H]1CCc2n[nH]c(=O)c(CO)c2C1 77060362 572655489 /nfs/dbraw/zinc/65/54/89/572655489.db2.gz USANDYPTACJJSJ-ZCFIWIBFSA-N 0 0 194.234 0.387 10 0 ACAERN O=C1NCC[C@@H]1COCC(F)(F)F 236128691 572655522 /nfs/dbraw/zinc/65/55/22/572655522.db2.gz FKHVMFPTCIMZMR-RXMQYKEDSA-N 0 0 197.156 0.701 10 0 ACAERN O=C1NCCN1CCOCC(F)F 236127557 572655568 /nfs/dbraw/zinc/65/55/68/572655568.db2.gz KATMXVIZUSBPEX-UHFFFAOYSA-N 0 0 194.181 0.293 10 0 ACAERN CCn1nc2c(c(C=O)c1=O)CCC2 77067135 572655580 /nfs/dbraw/zinc/65/55/80/572655580.db2.gz AEUKPLFDADKOBT-UHFFFAOYSA-N 0 0 192.218 0.564 10 0 ACAERN C[C@@H](O)CCc1cc(C[C@@H](C)O)n[nH]1 238381829 572655601 /nfs/dbraw/zinc/65/56/01/572655601.db2.gz DZSNICIDRAEGRH-HTQZYQBOSA-N 0 0 198.266 0.646 10 0 ACAERN CCC[C@H]([NH3+])c1cc(=O)n(C)[n-]1 74331718 572655647 /nfs/dbraw/zinc/65/56/47/572655647.db2.gz ZPTGOUQUAUKWNI-LURJTMIESA-N 0 0 169.228 0.332 10 0 ACAERN COC(OC)[C@@](C)(O)c1cnccn1 85073270 572655679 /nfs/dbraw/zinc/65/56/79/572655679.db2.gz KIKQUJVUDMCWQA-VIFPVBQESA-N 0 0 198.222 0.303 10 0 ACAERN O=Cc1c2c(n[nH]c1=O)CCC2 77060166 572655719 /nfs/dbraw/zinc/65/57/19/572655719.db2.gz LUOAWUZYESXPBG-UHFFFAOYSA-N 0 0 164.164 0.483 10 0 ACAERN COC[C@@H]([NH3+])c1cccc(C(N)=O)c1 238380198 572655725 /nfs/dbraw/zinc/65/57/25/572655725.db2.gz SDWIZVRHWREIMS-SECBINFHSA-N 0 0 194.234 0.432 10 0 ACAERN COC(=O)C1=CNC=C(C(=O)OC)C1 238382297 572655802 /nfs/dbraw/zinc/65/58/02/572655802.db2.gz DYYYPIJLRRHUPR-UHFFFAOYSA-N 0 0 197.190 0.094 10 0 ACAERN C[C@@H]1CCc2nn(C)c(=O)c(N)c2C1 77067651 572655832 /nfs/dbraw/zinc/65/58/32/572655832.db2.gz RVLMVSORMPIODN-ZCFIWIBFSA-N 0 0 193.250 0.487 10 0 ACAERN NCc1nc(CC2CC2)ns1 74331038 572655900 /nfs/dbraw/zinc/65/59/00/572655900.db2.gz PJNGKGUQJDYXCM-UHFFFAOYSA-N 0 0 169.253 0.949 10 0 ACAERN O=C1C[C@@H](O)Cc2ncsc21 74331987 572655911 /nfs/dbraw/zinc/65/59/11/572655911.db2.gz OSWDZFQJZWNNHA-BYPYZUCNSA-N 0 0 169.205 0.633 10 0 ACAERN Cn1nc2c(c(N)c1=O)CCCC2 77067395 572655913 /nfs/dbraw/zinc/65/59/13/572655913.db2.gz CRTCHRNDRPMKQJ-UHFFFAOYSA-N 0 0 179.223 0.241 10 0 ACAERN C[C@H](O)Cc1cc(CC[C@@H](C)O)[nH]n1 238381848 572656090 /nfs/dbraw/zinc/65/60/90/572656090.db2.gz DZSNICIDRAEGRH-SFYZADRCSA-N 0 0 198.266 0.646 10 0 ACAERN O=C1OCC[C@@H]1NCCCCF 308086851 572656091 /nfs/dbraw/zinc/65/60/91/572656091.db2.gz PCQFOODSDHBMFS-ZETCQYMHSA-N 0 0 175.203 0.641 10 0 ACAERN COC(OC)[C@@](C)(O)c1cccnc1 85073089 572656141 /nfs/dbraw/zinc/65/61/41/572656141.db2.gz YVLFQPIFZFQIEC-JTQLQIEISA-N 0 0 197.234 0.908 10 0 ACAERN Cn1nc2c(c(C=O)c1=O)CCCC2 77067331 572656187 /nfs/dbraw/zinc/65/61/87/572656187.db2.gz JWOFXNOXKORXJQ-UHFFFAOYSA-N 0 0 192.218 0.472 10 0 ACAERN CCn1nc2c(c(N)c1=O)CCCC2 77067445 572656291 /nfs/dbraw/zinc/65/62/91/572656291.db2.gz NBDUVDYGVKXAPB-UHFFFAOYSA-N 0 0 193.250 0.724 10 0 ACAERN O=C1OCC[C@H]1NCCCCF 308086850 572656307 /nfs/dbraw/zinc/65/63/07/572656307.db2.gz PCQFOODSDHBMFS-SSDOTTSWSA-N 0 0 175.203 0.641 10 0 ACAERN C[C@@H]1C[N@H+](C)CC[C@@]1(O)CC(=O)[O-] 251907233 572656327 /nfs/dbraw/zinc/65/63/27/572656327.db2.gz WWSIEHPZAXOFCP-VXNVDRBHSA-N 0 0 187.239 0.164 10 0 ACAERN N[C@@H](c1ccno1)[C@H](O)C1CC1 74334146 572656336 /nfs/dbraw/zinc/65/63/36/572656336.db2.gz ZBLBMCQHXZSWNK-JGVFFNPUSA-N 0 0 168.196 0.445 10 0 ACAERN CN1c2ncsc2C(=O)C1N 74331972 572657719 /nfs/dbraw/zinc/65/77/19/572657719.db2.gz IOIVUJARYNDQCF-YFKPBYRVSA-N 0 0 169.209 0.060 10 0 ACAERN CCNC(=O)/C=C/c1ccnn1C 70187296 572656378 /nfs/dbraw/zinc/65/63/78/572656378.db2.gz NINYJZUBUMGLEU-SNAWJCMRSA-N 0 0 179.223 0.569 10 0 ACAERN CC(C)OC[C@@H](O)Cc1nncn1C 689690778 572656442 /nfs/dbraw/zinc/65/64/42/572656442.db2.gz RFPBNEDEGOHNBA-QMMMGPOBSA-N 0 0 199.254 0.144 10 0 ACAERN C[C@@H](O)CC[C@@](C)(CO)CCO 238380266 572656544 /nfs/dbraw/zinc/65/65/44/572656544.db2.gz MLHQAERMQTXOFZ-RKDXNWHRSA-N 0 0 176.256 0.528 10 0 ACAERN CSCCN1C(=O)C=CC1=O 70184905 572656669 /nfs/dbraw/zinc/65/66/69/572656669.db2.gz AWJQTWDFDJKQKY-UHFFFAOYSA-N 0 0 171.221 0.274 10 0 ACAERN C[C@@H](c1ccc[nH]1)N(O)C(N)=O 74332338 572656678 /nfs/dbraw/zinc/65/66/78/572656678.db2.gz KGWAZLCBZZJVAE-YFKPBYRVSA-N 0 0 169.184 0.846 10 0 ACAERN C[C@@H]1CCc2n[nH]c(=O)c(N)c2C1 77060494 572656706 /nfs/dbraw/zinc/65/67/06/572656706.db2.gz IYCWNVOBDWZKCK-RXMQYKEDSA-N 0 0 179.223 0.477 10 0 ACAERN COC(=O)C1=CN(CCCO)CCC1 238382034 572656733 /nfs/dbraw/zinc/65/67/33/572656733.db2.gz RNECYLYUCCWTPG-UHFFFAOYSA-N 0 0 199.250 0.522 10 0 ACAERN CC(=O)c1c2c(n[nH]c1=O)CCC2 77060258 572656757 /nfs/dbraw/zinc/65/67/57/572656757.db2.gz YXASBNBKPUTCCZ-UHFFFAOYSA-N 0 0 178.191 0.874 10 0 ACAERN O=C1CCN(CCOCC(F)F)C1 236127275 572656758 /nfs/dbraw/zinc/65/67/58/572656758.db2.gz OFZCJQZAXSCDQJ-UHFFFAOYSA-N 0 0 193.193 0.543 10 0 ACAERN CSCC(=O)OCC[NH+](C)C 307855822 572656775 /nfs/dbraw/zinc/65/67/75/572656775.db2.gz CJBMWDOJQSBOJK-UHFFFAOYSA-N 0 0 177.269 0.454 10 0 ACAERN O=Cc1c2c(n[nH]c1=O)CCCC2 77060271 572656829 /nfs/dbraw/zinc/65/68/29/572656829.db2.gz SFQNRPGACCUJLH-UHFFFAOYSA-N 0 0 178.191 0.874 10 0 ACAERN C/C=C(\C)C(=O)N(C)CCO 307861746 572656835 /nfs/dbraw/zinc/65/68/35/572656835.db2.gz HFPYEXUTXQQOQY-QPJJXVBHSA-N 0 0 157.213 0.403 10 0 ACAERN CCn1nc2c(c(N)c1=O)CCC2 77067199 572656849 /nfs/dbraw/zinc/65/68/49/572656849.db2.gz QGVLJXCPEIUPLO-UHFFFAOYSA-N 0 0 179.223 0.334 10 0 ACAERN C[C@@H](CO)[C@H](O)C(=O)OC(C)(C)C 238380267 572656855 /nfs/dbraw/zinc/65/68/55/572656855.db2.gz NFCVIAKJBXHUDJ-BQBZGAKWSA-N 0 0 190.239 0.317 10 0 ACAERN O=C1C[C@H](O)Cc2ncsc21 74331979 572656911 /nfs/dbraw/zinc/65/69/11/572656911.db2.gz OSWDZFQJZWNNHA-SCSAIBSYSA-N 0 0 169.205 0.633 10 0 ACAERN C[NH2+][C@H](CN1CCC[C@@H]1C)C(=O)[O-] 222877920 572656961 /nfs/dbraw/zinc/65/69/61/572656961.db2.gz GHLHLHQQULNMDE-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1CCc2n[nH]c(=O)c(N)c2C1 77060495 572657002 /nfs/dbraw/zinc/65/70/02/572657002.db2.gz IYCWNVOBDWZKCK-YFKPBYRVSA-N 0 0 179.223 0.477 10 0 ACAERN CC(C)C(=O)OC[C@H](C)CO 307861799 572657021 /nfs/dbraw/zinc/65/70/21/572657021.db2.gz HJSPAGCAWAYECJ-SSDOTTSWSA-N 0 0 160.213 0.814 10 0 ACAERN Cn1nc2c(c(CO)c1=O)CCCC2 77067329 572657069 /nfs/dbraw/zinc/65/70/69/572657069.db2.gz YVMQSNVNCCALPL-UHFFFAOYSA-N 0 0 194.234 0.151 10 0 ACAERN O=S(=O)(CC1CCC1)NC1CC1 308086489 572657070 /nfs/dbraw/zinc/65/70/70/572657070.db2.gz OLLWFJAZSWDTPB-UHFFFAOYSA-N 0 0 189.280 0.868 10 0 ACAERN CC(C(=S)CCO)N(C)C=O 307855892 572657079 /nfs/dbraw/zinc/65/70/79/572657079.db2.gz CWSBYKMDRTUHCO-VOTSOKGWSA-N 0 0 175.253 0.618 10 0 ACAERN Cn1nc(C(F)(F)F)cc(N)c1=O 77066908 572657088 /nfs/dbraw/zinc/65/70/88/572657088.db2.gz WQDORNFGPLPSNI-UHFFFAOYSA-N 0 0 193.128 0.381 10 0 ACAERN COC(=O)CNCCSC 70184405 572657147 /nfs/dbraw/zinc/65/71/47/572657147.db2.gz PECHYXGRQIMCKY-UHFFFAOYSA-N 0 0 163.242 0.112 10 0 ACAERN CC(C)Cn1cc([O-])c(C[NH3+])n1 74331271 572657295 /nfs/dbraw/zinc/65/72/95/572657295.db2.gz XMSVOAZAMYUWNW-UHFFFAOYSA-N 0 0 169.228 0.703 10 0 ACAERN C[C@@H]1OCC[C@H]1CNc1nnc(N)o1 235286086 572657426 /nfs/dbraw/zinc/65/74/26/572657426.db2.gz YQPBLSCYNRPWCD-WDSKDSINSA-N 0 0 198.226 0.489 10 0 ACAERN CCc1nc(C)c(C(=O)CN)o1 74334034 572657473 /nfs/dbraw/zinc/65/74/73/572657473.db2.gz DNGWHDNDCOOFBG-UHFFFAOYSA-N 0 0 168.196 0.687 10 0 ACAERN CC(C)C[C@@H](C)OC(=O)CO 307859415 572657518 /nfs/dbraw/zinc/65/75/18/572657518.db2.gz GCKPUAGVNHXPND-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN NCc1nsc(CC2CC2)n1 74331033 572657643 /nfs/dbraw/zinc/65/76/43/572657643.db2.gz WPHCVCXGCCATDZ-UHFFFAOYSA-N 0 0 169.253 0.949 10 0 ACAERN CC(=O)[C@@H](C)CC(C)(CO)CO 308086581 572657797 /nfs/dbraw/zinc/65/77/97/572657797.db2.gz OVDMGBDVZCMAFM-ZETCQYMHSA-N 0 0 174.240 0.593 10 0 ACAERN CNC(=O)/C=C/c1c(C)nn(C)c1C 70186692 572657818 /nfs/dbraw/zinc/65/78/18/572657818.db2.gz NEAPYBGPDPFWAK-AATRIKPKSA-N 0 0 193.250 0.796 10 0 ACAERN CN1c2sccc2C(=O)[C@H]1N 74333776 572657855 /nfs/dbraw/zinc/65/78/55/572657855.db2.gz VVBRPGVSHDICLW-LURJTMIESA-N 0 0 168.221 0.665 10 0 ACAERN O=C(NCC[C@H]1CCCO1)C(F)F 236135836 572657880 /nfs/dbraw/zinc/65/78/80/572657880.db2.gz DLOFEKJYYWPRPY-ZCFIWIBFSA-N 0 0 193.193 0.937 10 0 ACAERN O=C(/C=C\C1CCC1)OCCO 308086496 572657951 /nfs/dbraw/zinc/65/79/51/572657951.db2.gz OMGYMKPYZMLUBK-PLNGDYQASA-N 0 0 170.208 0.878 10 0 ACAERN COC(=O)NC[C@@H]1CCO[C@H]1C 234524137 572657982 /nfs/dbraw/zinc/65/79/82/572657982.db2.gz IQMXLKCFLZOLFW-BQBZGAKWSA-N 0 0 173.212 0.767 10 0 ACAERN C[C@@H](O)CC[C@](C)(CO)CCO 238381412 572657987 /nfs/dbraw/zinc/65/79/87/572657987.db2.gz MLHQAERMQTXOFZ-BDAKNGLRSA-N 0 0 176.256 0.528 10 0 ACAERN C[C@@H]1OCC[C@H]1CNc1n[nH]c(N)n1 235286051 572658064 /nfs/dbraw/zinc/65/80/64/572658064.db2.gz XGZZRTLOZWRJHO-WDSKDSINSA-N 0 0 197.242 0.224 10 0 ACAERN O=C1C[C@@H](CO)Cc2oncc21 74336892 572659520 /nfs/dbraw/zinc/65/95/20/572659520.db2.gz LFKNAFNKTFGUNL-RXMQYKEDSA-N 0 0 167.164 0.412 10 0 ACAERN CC1=NN2CC(N)=CN=C2S1 74333763 572658156 /nfs/dbraw/zinc/65/81/56/572658156.db2.gz QGRWKCKJAISHHC-UHFFFAOYSA-N 0 0 168.225 0.538 10 0 ACAERN CO[C@H]1CCC[C@H]1N1C(=O)C=CC1=O 48348682 572658171 /nfs/dbraw/zinc/65/81/71/572658171.db2.gz PKAVVDQZZQHTPE-SFYZADRCSA-N 0 0 195.218 0.479 10 0 ACAERN Cn1nnc(C[C@@](C)(O)CC2CC2)n1 236131099 572658214 /nfs/dbraw/zinc/65/82/14/572658214.db2.gz AAINKMFYBVSTGK-VIFPVBQESA-N 0 0 196.254 0.304 10 0 ACAERN CCC[C@@H]1[NH2+]C[C@@H]2[C@H](C(=O)[O-])[C@H]12 74331955 572658232 /nfs/dbraw/zinc/65/82/32/572658232.db2.gz NCBCFQXZHFBLGU-XAMCCFCMSA-N 0 0 169.224 0.705 10 0 ACAERN O=C1C[C@H](O)Cc2scnc21 74331994 572658267 /nfs/dbraw/zinc/65/82/67/572658267.db2.gz LJOKMALOYQOPAT-BYPYZUCNSA-N 0 0 169.205 0.633 10 0 ACAERN COC(=O)CCc1ccc(CO)nc1 116103492 572658272 /nfs/dbraw/zinc/65/82/72/572658272.db2.gz WGZYBPXMXBGDGB-UHFFFAOYSA-N 0 0 195.218 0.680 10 0 ACAERN CCNc1nc(C(=O)[O-])c[nH]1 116094957 572659526 /nfs/dbraw/zinc/65/95/26/572659526.db2.gz XEPLYIGKVNCUSO-UHFFFAOYSA-N 0 0 155.157 0.540 10 0 ACAERN CCOC(=O)c1c(C2CC2)nnn1C 116108114 572658383 /nfs/dbraw/zinc/65/83/83/572658383.db2.gz WOBOKABLEWFXKI-UHFFFAOYSA-N 0 0 195.222 0.869 10 0 ACAERN CC(=O)[C@H](C)CC(C)(CO)CO 308086580 572658444 /nfs/dbraw/zinc/65/84/44/572658444.db2.gz OVDMGBDVZCMAFM-SSDOTTSWSA-N 0 0 174.240 0.593 10 0 ACAERN CO[C@@H]1CCC[C@@H]1N1C(=O)C=CC1=O 48348674 572658480 /nfs/dbraw/zinc/65/84/80/572658480.db2.gz PKAVVDQZZQHTPE-JGVFFNPUSA-N 0 0 195.218 0.479 10 0 ACAERN CO[C@H](C)/C=C\CCO 209310007 572658524 /nfs/dbraw/zinc/65/85/24/572658524.db2.gz NWIRKQFXTJNVCN-YSCPKTQFSA-N 0 0 130.187 0.960 10 0 ACAERN COC(=O)NC[C@@H]1CCO[C@@H]1C 234524103 572658576 /nfs/dbraw/zinc/65/85/76/572658576.db2.gz IQMXLKCFLZOLFW-RQJHMYQMSA-N 0 0 173.212 0.767 10 0 ACAERN Nc1cc2c(cc1N)CC(=O)CC2 714119534 572658700 /nfs/dbraw/zinc/65/87/00/572658700.db2.gz JAZZMRCNSKQHOQ-UHFFFAOYSA-N 0 0 176.219 0.909 10 0 ACAERN COC(=O)[C@H]1C(=O)NC[C@@H]1CC(C)C 116144439 572658783 /nfs/dbraw/zinc/65/87/83/572658783.db2.gz NPWOTNDDGVJLOH-JGVFFNPUSA-N 0 0 199.250 0.568 10 0 ACAERN CC1(CC(=O)OCCO)CC1 307859429 572658899 /nfs/dbraw/zinc/65/88/99/572658899.db2.gz GDEQEVWOKBVMEN-UHFFFAOYSA-N 0 0 158.197 0.712 10 0 ACAERN NC(=O)NOCCCCCF 307858603 572658938 /nfs/dbraw/zinc/65/89/38/572658938.db2.gz DUOYTFPYYUXVIO-UHFFFAOYSA-N 0 0 164.180 0.726 10 0 ACAERN CCNC(=O)CCN(C)OC 307859196 572658973 /nfs/dbraw/zinc/65/89/73/572658973.db2.gz FFXKYHSEBQXDGN-UHFFFAOYSA-N 0 0 160.217 0.006 10 0 ACAERN Nc1ncnc2c1CSCC2 74335798 572659024 /nfs/dbraw/zinc/65/90/24/572659024.db2.gz ZXDBKJVBWVMAEG-UHFFFAOYSA-N 0 0 167.237 0.848 10 0 ACAERN C[C@@H]1CCc2[nH]c(=O)n(N)c2C1 74336329 572659079 /nfs/dbraw/zinc/65/90/79/572659079.db2.gz NTEXVZBCBOHGDH-RXMQYKEDSA-N 0 0 167.212 0.015 10 0 ACAERN Cc1nc(N(C)C)n(C)c1C=O 74336123 572659303 /nfs/dbraw/zinc/65/93/03/572659303.db2.gz OVQLZFWRJBACHD-UHFFFAOYSA-N 0 0 167.212 0.607 10 0 ACAERN CC[C@@H](N)C(=O)c1nc(C)co1 74334368 572659335 /nfs/dbraw/zinc/65/93/35/572659335.db2.gz DCTDRJOGWBYXMZ-ZCFIWIBFSA-N 0 0 168.196 0.903 10 0 ACAERN [NH3+]C[C@@H](Cc1ccc[nH]1)C(=O)[O-] 74334332 572659362 /nfs/dbraw/zinc/65/93/62/572659362.db2.gz CXPWRFVRDUAQHM-ZCFIWIBFSA-N 0 0 168.196 0.217 10 0 ACAERN COC(=O)NC[C@H]1CCO[C@H]1C 234524530 572659443 /nfs/dbraw/zinc/65/94/43/572659443.db2.gz IQMXLKCFLZOLFW-NKWVEPMBSA-N 0 0 173.212 0.767 10 0 ACAERN COC[C@@H](N)c1nnc(C(C)C)o1 238382722 572659445 /nfs/dbraw/zinc/65/94/45/572659445.db2.gz UGAHEJGTULXOFC-ZCFIWIBFSA-N 0 0 185.227 0.839 10 0 ACAERN Cc1coc2c1C(=O)[C@@H](N)CO2 74336868 572659474 /nfs/dbraw/zinc/65/94/74/572659474.db2.gz YGWUUGRGKUUUSI-YFKPBYRVSA-N 0 0 167.164 0.490 10 0 ACAERN Cn1cnc(CNCCC2CC2)n1 236130064 572659610 /nfs/dbraw/zinc/65/96/10/572659610.db2.gz NXUWXACYGGHVML-UHFFFAOYSA-N 0 0 180.255 0.705 10 0 ACAERN C[C@@H]1Cc2[n-][nH]c(=O)c2[C@@H](C)[NH2+]1 74336323 572659739 /nfs/dbraw/zinc/65/97/39/572659739.db2.gz WNDPPBHEQVJOPP-RFZPGFLSSA-N 0 0 167.212 0.711 10 0 ACAERN Cn1[n-]c2c(c1=O)[C@@H]([NH3+])CCC2 74336406 572659747 /nfs/dbraw/zinc/65/97/47/572659747.db2.gz XIPBPHMZAZKHPX-YFKPBYRVSA-N 0 0 167.212 0.462 10 0 ACAERN C[C@H]1Cc2onc(N)c2CN1C 74336396 572659766 /nfs/dbraw/zinc/65/97/66/572659766.db2.gz OMUVEPGOCJBFGP-YFKPBYRVSA-N 0 0 167.212 0.633 10 0 ACAERN [NH3+]C[C@H]1CCc2c(o[n-]c2=O)C1 74334593 572659778 /nfs/dbraw/zinc/65/97/78/572659778.db2.gz IWCAXQLWTVBUER-YFKPBYRVSA-N 0 0 168.196 0.444 10 0 ACAERN COC(=O)/C=C/c1ccc(CO)nc1 116104728 572659866 /nfs/dbraw/zinc/65/98/66/572659866.db2.gz SESURPKROJQVPJ-HWKANZROSA-N 0 0 193.202 0.760 10 0 ACAERN C[C@H]1Cc2[n-][nH]c(=O)c2[C@H](C)[NH2+]1 74336322 572659877 /nfs/dbraw/zinc/65/98/77/572659877.db2.gz WNDPPBHEQVJOPP-WHFBIAKZSA-N 0 0 167.212 0.711 10 0 ACAERN C[C@@H]1[NH2+][C@H](C)Cc2o[n-]c(=O)c21 74334579 572659932 /nfs/dbraw/zinc/65/99/32/572659932.db2.gz HPWJSADOLLCHIO-UHNVWZDZSA-N 0 0 168.196 0.975 10 0 ACAERN CC[C@H](N)C(=O)c1conc1C 74334402 572660383 /nfs/dbraw/zinc/66/03/83/572660383.db2.gz CERRZLNBZVEQIR-ZETCQYMHSA-N 0 0 168.196 0.903 10 0 ACAERN CC(=O)CCc1nnc([C@@H](C)N)o1 238381579 572660008 /nfs/dbraw/zinc/66/00/08/572660008.db2.gz MPHYSVFDZIMFKQ-ZCFIWIBFSA-N 0 0 183.211 0.611 10 0 ACAERN Cn1cnc(CNCC2CCC2)n1 236129995 572660103 /nfs/dbraw/zinc/66/01/03/572660103.db2.gz MDDNPJZGGDUGFA-UHFFFAOYSA-N 0 0 180.255 0.705 10 0 ACAERN C[C@@]1(O)CCC[N@@H+](/C=C\C(=O)[O-])C1 308087046 572660395 /nfs/dbraw/zinc/66/03/95/572660395.db2.gz DWAOBMYNKRIXJS-JVBZPZKUSA-N 0 0 185.223 0.432 10 0 ACAERN COC(=O)NC[C@@H]1CC[C@H](O)C1 234524230 572660396 /nfs/dbraw/zinc/66/03/96/572660396.db2.gz PJLMFJOTPOKNRZ-RQJHMYQMSA-N 0 0 173.212 0.503 10 0 ACAERN COC(=O)NC[C@@H]1CC[C@@H](O)C1 234524195 572660138 /nfs/dbraw/zinc/66/01/38/572660138.db2.gz PJLMFJOTPOKNRZ-RNFRBKRXSA-N 0 0 173.212 0.503 10 0 ACAERN CCOC(=O)c1cn(C2CC2)nc1N 116092967 572660178 /nfs/dbraw/zinc/66/01/78/572660178.db2.gz MPILNXJBRUVNHX-UHFFFAOYSA-N 0 0 195.222 0.977 10 0 ACAERN C[C@]1(O)CCC[N@@H+](/C=C\C(=O)[O-])C1 308087048 572660236 /nfs/dbraw/zinc/66/02/36/572660236.db2.gz DWAOBMYNKRIXJS-RWIWAZIYSA-N 0 0 185.223 0.432 10 0 ACAERN Cc1ccoc1CN1CC(O)C1 74336507 572660258 /nfs/dbraw/zinc/66/02/58/572660258.db2.gz BBKHLHQAJOMEJI-UHFFFAOYSA-N 0 0 167.208 0.765 10 0 ACAERN CN[C@@H]1COc2ccoc2C1=O 74336880 572660400 /nfs/dbraw/zinc/66/04/00/572660400.db2.gz PUUOOFYOJTWUDD-RXMQYKEDSA-N 0 0 167.164 0.443 10 0 ACAERN CCC[C@@H](N)C(=O)c1cnco1 74334427 572660365 /nfs/dbraw/zinc/66/03/65/572660365.db2.gz XPXGFDCGMREPLR-ZCFIWIBFSA-N 0 0 168.196 0.985 10 0 ACAERN O=C(OCCO)C1=CCCCO1 308084524 572660346 /nfs/dbraw/zinc/66/03/46/572660346.db2.gz MKZGAWLGZVGJIG-UHFFFAOYSA-N 0 0 172.180 0.216 10 0 ACAERN O=C(NCCc1c[nH]cn1)C(F)F 236135995 572660310 /nfs/dbraw/zinc/66/03/10/572660310.db2.gz BHXBKPYBEGDMFO-UHFFFAOYSA-N 0 0 189.165 0.334 10 0 ACAERN Cn1cnc(CNC[C@H]2CCCO2)n1 236132942 572660608 /nfs/dbraw/zinc/66/06/08/572660608.db2.gz AGAWLELOTVFELW-MRVPVSSYSA-N 0 0 196.254 0.084 10 0 ACAERN Cc1nc(CC[C@@H](O)C2CC2)n(C)n1 689691535 572660631 /nfs/dbraw/zinc/66/06/31/572660631.db2.gz WRPPARMNXVTQFJ-SECBINFHSA-N 0 0 195.266 0.827 10 0 ACAERN COC(=O)[C@H]1C(=O)NC[C@H]1CC(C)C 116144443 572660681 /nfs/dbraw/zinc/66/06/81/572660681.db2.gz NPWOTNDDGVJLOH-HTQZYQBOSA-N 0 0 199.250 0.568 10 0 ACAERN O=Cc1cc([C@H]2CCOC2)on1 74336961 572660684 /nfs/dbraw/zinc/66/06/84/572660684.db2.gz MEFGDYMKZJGLJH-LURJTMIESA-N 0 0 167.164 0.991 10 0 ACAERN CCCCCN1C(=O)CN[C@H](C)C1=O 85088355 572660708 /nfs/dbraw/zinc/66/07/08/572660708.db2.gz VLENTWWGQGJYEL-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN N[C@H](c1ccno1)[C@@H](O)C1CC1 74334160 572660720 /nfs/dbraw/zinc/66/07/20/572660720.db2.gz ZBLBMCQHXZSWNK-SFYZADRCSA-N 0 0 168.196 0.445 10 0 ACAERN COC(=O)[C@@H]1C(=O)NC[C@H]1CC(C)C 116144446 572660723 /nfs/dbraw/zinc/66/07/23/572660723.db2.gz NPWOTNDDGVJLOH-SFYZADRCSA-N 0 0 199.250 0.568 10 0 ACAERN CCn1c(C(=O)CN)cnc1C 74335911 572660759 /nfs/dbraw/zinc/66/07/59/572660759.db2.gz ISJIPYFBPWUXSN-UHFFFAOYSA-N 0 0 167.212 0.353 10 0 ACAERN CCNC(=O)CCC[C@@H](C)O 307860366 572660765 /nfs/dbraw/zinc/66/07/65/572660765.db2.gz GKKQSZAZEKMDTM-SSDOTTSWSA-N 0 0 159.229 0.674 10 0 ACAERN C[C@@H]1[NH2+][C@H](C)Cc2[n-][nH]c(=O)c21 74336321 572660768 /nfs/dbraw/zinc/66/07/68/572660768.db2.gz WNDPPBHEQVJOPP-UHNVWZDZSA-N 0 0 167.212 0.711 10 0 ACAERN CN1CCCc2onc(CN)c21 74335945 572660780 /nfs/dbraw/zinc/66/07/80/572660780.db2.gz LBVIIEAXEOOQKM-UHFFFAOYSA-N 0 0 167.212 0.516 10 0 ACAERN CC(C)c1[nH]c(=O)n(C)c1C=O 74334296 572660829 /nfs/dbraw/zinc/66/08/29/572660829.db2.gz KSYFQNLDPPKWBQ-UHFFFAOYSA-N 0 0 168.196 0.649 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1nnc(CN)o1 235287772 572660831 /nfs/dbraw/zinc/66/08/31/572660831.db2.gz ODCLUFNNWHOUMC-PHDIDXHHSA-N 0 0 182.227 0.596 10 0 ACAERN Cc1coc2c1C(=O)[C@H](N)CO2 74336866 572660853 /nfs/dbraw/zinc/66/08/53/572660853.db2.gz YGWUUGRGKUUUSI-RXMQYKEDSA-N 0 0 167.164 0.490 10 0 ACAERN COC[C@@H](NC(=O)C(C)=O)C1CC1 238383797 572660876 /nfs/dbraw/zinc/66/08/76/572660876.db2.gz UTOGPHAAGPXUHC-MRVPVSSYSA-N 0 0 185.223 0.117 10 0 ACAERN CCNC(=O)CCC[C@H](C)O 307860368 572661151 /nfs/dbraw/zinc/66/11/51/572661151.db2.gz GKKQSZAZEKMDTM-ZETCQYMHSA-N 0 0 159.229 0.674 10 0 ACAERN CN(C)C(=O)c1cccc(F)c1NN 54216057 572660930 /nfs/dbraw/zinc/66/09/30/572660930.db2.gz CWKVCDCWSWVRPW-UHFFFAOYSA-N 0 0 197.213 0.813 10 0 ACAERN [NH3+]C[C@@H]1CCCc2c1o[n-]c2=O 74334566 572660959 /nfs/dbraw/zinc/66/09/59/572660959.db2.gz PJOFGZYPRVDZJD-YFKPBYRVSA-N 0 0 168.196 0.759 10 0 ACAERN CCOC(=O)CC1=C2C=C[C@H]2N1 393322744 572660960 /nfs/dbraw/zinc/66/09/60/572660960.db2.gz FHXPBCLOVOLROP-UCWTYMPZSA-N 0 0 165.192 0.591 10 0 ACAERN CC(=O)[C@H](N)Cc1nc(C)co1 74334524 572660975 /nfs/dbraw/zinc/66/09/75/572660975.db2.gz WLAJCRUSWVCUJP-SSDOTTSWSA-N 0 0 168.196 0.442 10 0 ACAERN CCCCN1C(=O)CN[C@H](CC)C1=O 85089626 572661001 /nfs/dbraw/zinc/66/10/01/572661001.db2.gz NNMQPUARXGIZJA-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN Cn1nnc(C[C@@](C)(CO)C2CC2)n1 236130573 572661012 /nfs/dbraw/zinc/66/10/12/572661012.db2.gz JAQDEPPLRGBUIK-VIFPVBQESA-N 0 0 196.254 0.161 10 0 ACAERN CC(C)c1cc(C(=O)CN)no1 74334385 572661107 /nfs/dbraw/zinc/66/11/07/572661107.db2.gz PFQZIZAJKQRJMR-UHFFFAOYSA-N 0 0 168.196 0.939 10 0 ACAERN COC[C@@H](N)c1nnc(CC2CC2)o1 238383585 572661140 /nfs/dbraw/zinc/66/11/40/572661140.db2.gz WQCRTFFETDSFPD-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN CC(=O)[C@@H](N)Cc1nc(C)co1 74334520 572661147 /nfs/dbraw/zinc/66/11/47/572661147.db2.gz WLAJCRUSWVCUJP-ZETCQYMHSA-N 0 0 168.196 0.442 10 0 ACAERN CO[C@H]1CCC[C@@H]1N1C(=O)C=CC1=O 48348677 572661499 /nfs/dbraw/zinc/66/14/99/572661499.db2.gz PKAVVDQZZQHTPE-YUMQZZPRSA-N 0 0 195.218 0.479 10 0 ACAERN CCCCCN1C(=O)CN[C@@H](C)C1=O 85088357 572661191 /nfs/dbraw/zinc/66/11/91/572661191.db2.gz VLENTWWGQGJYEL-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN O=C1C[C@H](CO)Cc2oncc21 74336894 572661230 /nfs/dbraw/zinc/66/12/30/572661230.db2.gz LFKNAFNKTFGUNL-YFKPBYRVSA-N 0 0 167.164 0.412 10 0 ACAERN C[C@H](c1cc[nH]n1)N1CC(O)C1 74335963 572661240 /nfs/dbraw/zinc/66/12/40/572661240.db2.gz ZLIVLJAQRRYFDO-ZCFIWIBFSA-N 0 0 167.212 0.147 10 0 ACAERN COC(=O)/C(C)=C/CNO 234523374 572661249 /nfs/dbraw/zinc/66/12/49/572661249.db2.gz RBGLAERLFWPIOT-HWKANZROSA-N 0 0 145.158 0.085 10 0 ACAERN C[C@H]1c2c(N)noc2CCN1C 74336388 572661506 /nfs/dbraw/zinc/66/15/06/572661506.db2.gz FJORKNAOAQKNKL-YFKPBYRVSA-N 0 0 167.212 0.806 10 0 ACAERN C[C@H]1Cc2o[n-]c(=O)c2[C@H](C)[NH2+]1 74334583 572661265 /nfs/dbraw/zinc/66/12/65/572661265.db2.gz HPWJSADOLLCHIO-WHFBIAKZSA-N 0 0 168.196 0.975 10 0 ACAERN CCCCN1C(=O)CN[C@@H](CC)C1=O 85089628 572661308 /nfs/dbraw/zinc/66/13/08/572661308.db2.gz NNMQPUARXGIZJA-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN N[C@@H](c1ncco1)[C@@H](O)C1CC1 74334181 572661341 /nfs/dbraw/zinc/66/13/41/572661341.db2.gz PKMKORGNNUOYDL-RQJHMYQMSA-N 0 0 168.196 0.445 10 0 ACAERN CCCC(=O)CC(=O)OCCOC 308086912 572661361 /nfs/dbraw/zinc/66/13/61/572661361.db2.gz CVPYYGWHMMUGTG-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN C=COCC(CC)(CO)CO 116108437 572661386 /nfs/dbraw/zinc/66/13/86/572661386.db2.gz CYIPZJOFQPGQLJ-UHFFFAOYSA-N 0 0 160.213 0.528 10 0 ACAERN COC(=O)NC[C@H]1CCO[C@@H]1C 234524501 572661409 /nfs/dbraw/zinc/66/14/09/572661409.db2.gz IQMXLKCFLZOLFW-RNFRBKRXSA-N 0 0 173.212 0.767 10 0 ACAERN Cc1nc(CC[C@H](O)C2CC2)n(C)n1 689691539 572661419 /nfs/dbraw/zinc/66/14/19/572661419.db2.gz WRPPARMNXVTQFJ-VIFPVBQESA-N 0 0 195.266 0.827 10 0 ACAERN CC[C@@H](F)COC(=O)[C@H](C)O 307863601 572661483 /nfs/dbraw/zinc/66/14/83/572661483.db2.gz IKDNYXBIPNBDAA-NTSWFWBYSA-N 0 0 164.176 0.659 10 0 ACAERN Nc1cn(-c2nccs2)nn1 74336689 572661555 /nfs/dbraw/zinc/66/15/55/572661555.db2.gz OYXSHZQJMRJNSK-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN C/C=C/[C@H](OC)[C@H](CO)OC 238383111 572661575 /nfs/dbraw/zinc/66/15/75/572661575.db2.gz HHEVMHQTFCZWKY-VEVSIANRSA-N 0 0 160.213 0.585 10 0 ACAERN COC(=O)NC[C@H]1CC[C@@H](O)C1 234524567 572661586 /nfs/dbraw/zinc/66/15/86/572661586.db2.gz PJLMFJOTPOKNRZ-NKWVEPMBSA-N 0 0 173.212 0.503 10 0 ACAERN N[C@H](c1ncco1)[C@@H](O)C1CC1 74334185 572661604 /nfs/dbraw/zinc/66/16/04/572661604.db2.gz PKMKORGNNUOYDL-BQBZGAKWSA-N 0 0 168.196 0.445 10 0 ACAERN CCC[C@H](C)CN1C(=O)CNCC1=O 85086782 572661627 /nfs/dbraw/zinc/66/16/27/572661627.db2.gz FNZCVKOFVCRVTC-QMMMGPOBSA-N 0 0 198.266 0.381 10 0 ACAERN Nc1cnn(-c2nccs2)n1 74336694 572661629 /nfs/dbraw/zinc/66/16/29/572661629.db2.gz DSPZXIDLOTVLCF-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN C[NH+](C)CCc1cc(C=O)n[nH]1 74336457 572661648 /nfs/dbraw/zinc/66/16/48/572661648.db2.gz ZYGKUJOQKMTAAL-UHFFFAOYSA-N 0 0 167.212 0.326 10 0 ACAERN C[C@@H]1c2c(N)noc2CCN1C 74336386 572661670 /nfs/dbraw/zinc/66/16/70/572661670.db2.gz FJORKNAOAQKNKL-RXMQYKEDSA-N 0 0 167.212 0.806 10 0 ACAERN O=Cc1cc([C@@H]2CCOC2)on1 74336957 572661700 /nfs/dbraw/zinc/66/17/00/572661700.db2.gz MEFGDYMKZJGLJH-ZCFIWIBFSA-N 0 0 167.164 0.991 10 0 ACAERN O=C1C[C@@H](CO)Cc2ocnc21 74336896 572661750 /nfs/dbraw/zinc/66/17/50/572661750.db2.gz WUELACRBZQYABE-RXMQYKEDSA-N 0 0 167.164 0.412 10 0 ACAERN O=C1C[C@H](CO)Cc2ocnc21 74336900 572661801 /nfs/dbraw/zinc/66/18/01/572661801.db2.gz WUELACRBZQYABE-YFKPBYRVSA-N 0 0 167.164 0.412 10 0 ACAERN C[C@H]1CCc2[nH]c(=O)n(N)c2C1 74336331 572661819 /nfs/dbraw/zinc/66/18/19/572661819.db2.gz NTEXVZBCBOHGDH-YFKPBYRVSA-N 0 0 167.212 0.015 10 0 ACAERN CC(C)c1nc2n(c1N)CCO2 74336455 572662373 /nfs/dbraw/zinc/66/23/73/572662373.db2.gz INJAGTGTFMFWEO-UHFFFAOYSA-N 0 0 167.212 0.981 10 0 ACAERN CC(C)S(=O)(=O)NCCCF 307864161 572661885 /nfs/dbraw/zinc/66/18/85/572661885.db2.gz DYDXEAZLTGOYEV-UHFFFAOYSA-N 0 0 183.248 0.674 10 0 ACAERN [NH3+]C[C@H]1CCCc2c1o[n-]c2=O 74334568 572661893 /nfs/dbraw/zinc/66/18/93/572661893.db2.gz PJOFGZYPRVDZJD-RXMQYKEDSA-N 0 0 168.196 0.759 10 0 ACAERN N[C@@H](c1ccno1)[C@@H](O)C1CC1 74334156 572662389 /nfs/dbraw/zinc/66/23/89/572662389.db2.gz ZBLBMCQHXZSWNK-YUMQZZPRSA-N 0 0 168.196 0.445 10 0 ACAERN Cn1c(N)c(C2CCC2)[nH]c1=O 74336333 572661945 /nfs/dbraw/zinc/66/19/45/572661945.db2.gz HPZVUFKABKVTBJ-UHFFFAOYSA-N 0 0 167.212 0.975 10 0 ACAERN CCOC(=O)CC1=C2C=C[C@H]2N1 393322743 572661950 /nfs/dbraw/zinc/66/19/50/572661950.db2.gz FHXPBCLOVOLROP-QSSILZCLSA-N 0 0 165.192 0.591 10 0 ACAERN N[C@H](c1ncco1)[C@H](O)C1CC1 74334177 572661970 /nfs/dbraw/zinc/66/19/70/572661970.db2.gz PKMKORGNNUOYDL-NKWVEPMBSA-N 0 0 168.196 0.445 10 0 ACAERN Cc1[nH]c(=O)n(C(C)C)c1C=O 74334543 572662084 /nfs/dbraw/zinc/66/20/84/572662084.db2.gz IRSFHNWHFTXFOZ-UHFFFAOYSA-N 0 0 168.196 0.878 10 0 ACAERN CCC[C@H](N)C(=O)c1cnco1 74334423 572662131 /nfs/dbraw/zinc/66/21/31/572662131.db2.gz XPXGFDCGMREPLR-LURJTMIESA-N 0 0 168.196 0.985 10 0 ACAERN CC[C@H](F)COC(=O)[C@@H](C)O 307863604 572662242 /nfs/dbraw/zinc/66/22/42/572662242.db2.gz IKDNYXBIPNBDAA-RITPCOANSA-N 0 0 164.176 0.659 10 0 ACAERN COCC[C@](C)(C[NH3+])CC(=O)[O-] 85113632 572662243 /nfs/dbraw/zinc/66/22/43/572662243.db2.gz XDXIDZPUFSGOKA-QMMMGPOBSA-N 0 0 175.228 0.463 10 0 ACAERN O=C(NCC[NH2+]C1CC1)C(F)F 236135653 572662297 /nfs/dbraw/zinc/66/22/97/572662297.db2.gz KHSFHXSQHBUIGD-UHFFFAOYSA-N 0 0 178.182 0.120 10 0 ACAERN [NH3+]C[C@@H]1CCCc2o[n-]c(=O)c21 74334598 572662316 /nfs/dbraw/zinc/66/23/16/572662316.db2.gz OXIVWGZTACSIQX-YFKPBYRVSA-N 0 0 168.196 0.759 10 0 ACAERN CN[C@H]1COc2ccoc2C1=O 74336882 572662320 /nfs/dbraw/zinc/66/23/20/572662320.db2.gz PUUOOFYOJTWUDD-YFKPBYRVSA-N 0 0 167.164 0.443 10 0 ACAERN CC[C@](C[NH3+])(COC)CC(=O)[O-] 85113759 572662347 /nfs/dbraw/zinc/66/23/47/572662347.db2.gz SLGGSUSQGHHSIY-QMMMGPOBSA-N 0 0 175.228 0.463 10 0 ACAERN C=COCCCNC(=O)C(F)F 236135380 572662353 /nfs/dbraw/zinc/66/23/53/572662353.db2.gz NXCOIJCWKONDLW-UHFFFAOYSA-N 0 0 179.166 0.918 10 0 ACAERN CC[C@@H](F)COC(=O)[C@@H](C)O 307863602 572662355 /nfs/dbraw/zinc/66/23/55/572662355.db2.gz IKDNYXBIPNBDAA-PHDIDXHHSA-N 0 0 164.176 0.659 10 0 ACAERN CC(C)=CCN1C(=O)CNC(=O)[C@@H]1C 235287659 572662362 /nfs/dbraw/zinc/66/23/62/572662362.db2.gz VCLQKFZBUQXIQI-QMMMGPOBSA-N 0 0 196.250 0.300 10 0 ACAERN CCC(CC)COC(=O)CO 307860404 572662376 /nfs/dbraw/zinc/66/23/76/572662376.db2.gz GQIILMRZHMPZJO-UHFFFAOYSA-N 0 0 160.213 0.958 10 0 ACAERN CO[C@H](C)[C@@]([NH3+])(C(=O)[O-])C(C)C 238396698 572673060 /nfs/dbraw/zinc/67/30/60/572673060.db2.gz VCOICMGFBJQHEP-HTRCEHHLSA-N 0 0 175.228 0.459 10 0 ACAERN C/C=C\[C@H](O)[C@@H](N)C(F)(F)F 307860782 572662593 /nfs/dbraw/zinc/66/25/93/572662593.db2.gz KYNGKKMSRRKESQ-IBURBRGDSA-N 0 0 169.146 0.813 10 0 ACAERN Cc1cocc1CN1CC(O)C1 74336503 572662629 /nfs/dbraw/zinc/66/26/29/572662629.db2.gz LXSWFMIJLAMMJI-UHFFFAOYSA-N 0 0 167.208 0.765 10 0 ACAERN Cn1cc(C[C@H](O)[C@@H](O)C2CC2)cn1 236135450 572662814 /nfs/dbraw/zinc/66/28/14/572662814.db2.gz XMXKWSOBGOISRE-UWVGGRQHSA-N 0 0 196.250 0.094 10 0 ACAERN C[C@H]1Cc2[n-][nH]c(=O)c2[C@@H](C)[NH2+]1 74336326 572662889 /nfs/dbraw/zinc/66/28/89/572662889.db2.gz WNDPPBHEQVJOPP-CRCLSJGQSA-N 0 0 167.212 0.711 10 0 ACAERN C/C=C/c1nnc([C@H](N)COC)o1 238382919 572662832 /nfs/dbraw/zinc/66/28/32/572662832.db2.gz DGCOGQQEDUWRPY-FCJGRKLLSA-N 0 0 183.211 0.749 10 0 ACAERN Nc1ncnc2c1CCSC2 74335790 572662855 /nfs/dbraw/zinc/66/28/55/572662855.db2.gz RPSQCZKKDORBFF-UHFFFAOYSA-N 0 0 167.237 0.848 10 0 ACAERN CC[C@@H](N)C(=O)c1cc(C)on1 74334449 572662909 /nfs/dbraw/zinc/66/29/09/572662909.db2.gz SUAGKMOEDSWEBW-ZCFIWIBFSA-N 0 0 168.196 0.903 10 0 ACAERN Nc1c(-c2ccccn2)cn[nH]c1=O 77058623 572662916 /nfs/dbraw/zinc/66/29/16/572662916.db2.gz BEUQLAAWBPWICY-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Cn1cc(C[C@H](O)CC2CCC2)nn1 236134408 572662931 /nfs/dbraw/zinc/66/29/31/572662931.db2.gz YFWHQYMGWIGIRR-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1cnc(CNCc2ccc[nH]2)n1 236134152 572662938 /nfs/dbraw/zinc/66/29/38/572662938.db2.gz BAMJGAPVTPWJER-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN C[C@@](C[NH3+])(CC(=O)[O-])c1ccco1 85113432 572662950 /nfs/dbraw/zinc/66/29/50/572662950.db2.gz TVGOSMWHYYSGOH-VIFPVBQESA-N 0 0 183.207 0.971 10 0 ACAERN COC[C@@H](N)c1nnc(C2CCC2)o1 238383531 572662951 /nfs/dbraw/zinc/66/29/51/572662951.db2.gz SUVIPISFTVXPMP-SSDOTTSWSA-N 0 0 197.238 0.983 10 0 ACAERN C[C@](C[NH3+])(CC(=O)[O-])c1ccco1 85113428 572663015 /nfs/dbraw/zinc/66/30/15/572663015.db2.gz TVGOSMWHYYSGOH-SECBINFHSA-N 0 0 183.207 0.971 10 0 ACAERN C[C@@H]1OCC[C@H]1CNc1nnnn1C 235286375 572663061 /nfs/dbraw/zinc/66/30/61/572663061.db2.gz SYNJEWTWZQHGRU-BQBZGAKWSA-N 0 0 197.242 0.047 10 0 ACAERN CC[C@@](C[NH3+])(COC)CC(=O)[O-] 85113756 572663189 /nfs/dbraw/zinc/66/31/89/572663189.db2.gz SLGGSUSQGHHSIY-MRVPVSSYSA-N 0 0 175.228 0.463 10 0 ACAERN COC(=O)[C@@](C)(O)[C@@H](N)c1ccco1 238387120 572664779 /nfs/dbraw/zinc/66/47/79/572664779.db2.gz YGDYWMPXGAFDOY-CBAPKCEASA-N 0 0 199.206 0.203 10 0 ACAERN C[C@@](C[NH3+])(CC(=O)[O-])c1ccccn1 85113999 572663213 /nfs/dbraw/zinc/66/32/13/572663213.db2.gz LPRQJBDKIDIBIU-JTQLQIEISA-N 0 0 194.234 0.773 10 0 ACAERN C[C@@H](N)c1nnc(N(C)C2CC2)o1 235189432 572663231 /nfs/dbraw/zinc/66/32/31/572663231.db2.gz QLKNNZATHFJKHG-RXMQYKEDSA-N 0 0 182.227 0.688 10 0 ACAERN O=C1NCC[C@H]1COCC1CC1 236412571 572663429 /nfs/dbraw/zinc/66/34/29/572663429.db2.gz QELWTAAMZFYVAU-QMMMGPOBSA-N 0 0 169.224 0.549 10 0 ACAERN [NH3+]C[C@@H](CC(=O)[O-])c1ccoc1 85113974 572663457 /nfs/dbraw/zinc/66/34/57/572663457.db2.gz QHQWJRNKIIZBES-SSDOTTSWSA-N 0 0 169.180 0.797 10 0 ACAERN Cc1nn(C)c2c1N[C@H](C)CN2 74337328 572663461 /nfs/dbraw/zinc/66/34/61/572663461.db2.gz QZGCBKJFGDDODN-RXMQYKEDSA-N 0 0 166.228 0.954 10 0 ACAERN O=C(NCCCF)C1=CCCO1 308087729 572663502 /nfs/dbraw/zinc/66/35/02/572663502.db2.gz QCEMBUCDDHAYNU-UHFFFAOYSA-N 0 0 173.187 0.766 10 0 ACAERN C[C@H]1Cc2[nH]nc(N)c2CN1C 74337412 572663524 /nfs/dbraw/zinc/66/35/24/572663524.db2.gz LLJIAXRIUDFDPK-YFKPBYRVSA-N 0 0 166.228 0.368 10 0 ACAERN CCCCNC(=O)[C@H]1CCOC1=O 73140679 572663540 /nfs/dbraw/zinc/66/35/40/572663540.db2.gz NNFGQLAZZSCGMQ-SSDOTTSWSA-N 0 0 185.223 0.466 10 0 ACAERN C[C@](C[NH3+])(CC(=O)[O-])c1cnccn1 85113389 572663565 /nfs/dbraw/zinc/66/35/65/572663565.db2.gz YVCYZFFFGZILJE-SECBINFHSA-N 0 0 195.222 0.168 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])[C@H]1CCOC1 85114061 572663592 /nfs/dbraw/zinc/66/35/92/572663592.db2.gz KZSHDHRUHKSDHE-BQBZGAKWSA-N 0 0 173.212 0.073 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H]1CCC[C@H]1O 308087872 572664809 /nfs/dbraw/zinc/66/48/09/572664809.db2.gz YRANNRNHWOEGKM-BWZBUEFSSA-N 0 0 187.239 0.038 10 0 ACAERN CO[C@@H](O)C(F)(F)C(F)(F)OC 238387021 572663655 /nfs/dbraw/zinc/66/36/55/572663655.db2.gz DSDDZHBXWZSCMS-GSVOUGTGSA-N 0 0 192.108 0.826 10 0 ACAERN Cc1nc2n(c1C=O)CCCO2 74338169 572663612 /nfs/dbraw/zinc/66/36/12/572663612.db2.gz RHCQZZZFQISPQG-UHFFFAOYSA-N 0 0 166.180 0.787 10 0 ACAERN Cn1cc(C[C@H](O)CC2CC2)nn1 236134393 572663615 /nfs/dbraw/zinc/66/36/15/572663615.db2.gz WANIOWYUWUDGNJ-SECBINFHSA-N 0 0 181.239 0.519 10 0 ACAERN Cn1cnc2c1C[C@@H](CO)CC2 74337596 572663674 /nfs/dbraw/zinc/66/36/74/572663674.db2.gz AWBPXJYBFQHPOE-ZETCQYMHSA-N 0 0 166.224 0.517 10 0 ACAERN COc1ccc(CCCO)c(O)c1N 238384733 572665661 /nfs/dbraw/zinc/66/56/61/572665661.db2.gz FZTFOFPYLVJMID-UHFFFAOYSA-N 0 0 197.234 0.908 10 0 ACAERN Nn1cnc(-c2ccns2)c1 74337913 572663690 /nfs/dbraw/zinc/66/36/90/572663690.db2.gz ROHUANCKQCEJGA-UHFFFAOYSA-N 0 0 166.209 0.720 10 0 ACAERN Nn1cnc(-c2nccs2)c1 74337908 572664842 /nfs/dbraw/zinc/66/48/42/572664842.db2.gz XKMHPCZJKZQTOT-UHFFFAOYSA-N 0 0 166.209 0.720 10 0 ACAERN CC[C@H]([NH3+])c1nc2cnoc2[n-]1 74338046 572663780 /nfs/dbraw/zinc/66/37/80/572663780.db2.gz QAAXGCVRFYAFOT-BYPYZUCNSA-N 0 0 166.184 0.961 10 0 ACAERN C[C@H]1Oc2[nH]ccc2C(=O)[C@@H]1N 74338079 572663814 /nfs/dbraw/zinc/66/38/14/572663814.db2.gz BMMQWCBBVYQIRO-INEUFUBQSA-N 0 0 166.180 0.306 10 0 ACAERN CO[C@@H](O)C(=O)Oc1ccccc1 238386844 572663897 /nfs/dbraw/zinc/66/38/97/572663897.db2.gz CABDTASLSWTCGW-MRVPVSSYSA-N 0 0 182.175 0.557 10 0 ACAERN Cn1nccc1/C=C/C(=O)NC1CC1 70225801 572663900 /nfs/dbraw/zinc/66/39/00/572663900.db2.gz VOVSYHCKERIRFF-SNAWJCMRSA-N 0 0 191.234 0.712 10 0 ACAERN C[C@](C[NH3+])(CC(=O)[O-])c1ccccn1 85113996 572663922 /nfs/dbraw/zinc/66/39/22/572663922.db2.gz LPRQJBDKIDIBIU-SNVBAGLBSA-N 0 0 194.234 0.773 10 0 ACAERN COC(=O)/C=C1/CO[C@@H](C)C1 401849709 572663933 /nfs/dbraw/zinc/66/39/33/572663933.db2.gz CGDLEVWHFGARPZ-PDKRUMACSA-N 0 0 156.181 0.895 10 0 ACAERN COC(=O)[C@@](C)(NC=O)[C@H]1C=CCC1 238385062 572663946 /nfs/dbraw/zinc/66/39/46/572663946.db2.gz LDDCMUMNGVAPFZ-WPRPVWTQSA-N 0 0 197.234 0.630 10 0 ACAERN COC[C@](C)(C[NH3+])CC(=O)[O-] 85114148 572663961 /nfs/dbraw/zinc/66/39/61/572663961.db2.gz NROSFNCKLDQAQO-ZETCQYMHSA-N 0 0 161.201 0.073 10 0 ACAERN C[C@@](C[NH3+])(CC(=O)[O-])c1cnccn1 85113392 572663978 /nfs/dbraw/zinc/66/39/78/572663978.db2.gz YVCYZFFFGZILJE-VIFPVBQESA-N 0 0 195.222 0.168 10 0 ACAERN C[C@@](C[NH3+])(CC(=O)[O-])c1cccnc1 85113871 572663981 /nfs/dbraw/zinc/66/39/81/572663981.db2.gz HNKCFBXKMIVAON-JTQLQIEISA-N 0 0 194.234 0.773 10 0 ACAERN C[C@H]1C[C@H](OCC(=O)[O-])C[C@@H](C)[NH2+]1 252092120 572664013 /nfs/dbraw/zinc/66/40/13/572664013.db2.gz HGYDJNCUMOZNDS-RNLVFQAGSA-N 0 0 187.239 0.617 10 0 ACAERN COC(=O)Cn1ccn(C(C)C)c1=O 87665803 572664017 /nfs/dbraw/zinc/66/40/17/572664017.db2.gz FUFIZWOGEUUCLN-UHFFFAOYSA-N 0 0 198.222 0.404 10 0 ACAERN COC(=O)CCCn1ccn(C)c1=O 87665727 572664025 /nfs/dbraw/zinc/66/40/25/572664025.db2.gz KKCFLZPBKPWGFV-UHFFFAOYSA-N 0 0 198.222 0.140 10 0 ACAERN COc1cccc(OCCO)n1 238385573 572664074 /nfs/dbraw/zinc/66/40/74/572664074.db2.gz YRLYUDBZUDZPOB-UHFFFAOYSA-N 0 0 169.180 0.461 10 0 ACAERN Cn1cnc2c1C[C@H](CO)CC2 74337593 572664129 /nfs/dbraw/zinc/66/41/29/572664129.db2.gz AWBPXJYBFQHPOE-SSDOTTSWSA-N 0 0 166.224 0.517 10 0 ACAERN CC(C)OC(=O)Cn1ccn(C)c1=O 87665739 572664137 /nfs/dbraw/zinc/66/41/37/572664137.db2.gz WKKMEYHLHRKVOY-UHFFFAOYSA-N 0 0 198.222 0.138 10 0 ACAERN COCC[C@@](C)(C[NH3+])CC(=O)[O-] 85113629 572664142 /nfs/dbraw/zinc/66/41/42/572664142.db2.gz XDXIDZPUFSGOKA-MRVPVSSYSA-N 0 0 175.228 0.463 10 0 ACAERN Cn1cnc(CNCc2cnco2)n1 236134873 572664159 /nfs/dbraw/zinc/66/41/59/572664159.db2.gz OAEYVMXXXFUIJW-UHFFFAOYSA-N 0 0 193.210 0.093 10 0 ACAERN CC[C@H]([NH3+])[C@](C)(COC)CC(=O)[O-] 85117736 572667552 /nfs/dbraw/zinc/66/75/52/572667552.db2.gz BJEHTFSZALUMNU-CBAPKCEASA-N 0 0 189.255 0.851 10 0 ACAERN CC(C)(C)C[C@@H](CO)n1cnc(N)n1 393490575 572664187 /nfs/dbraw/zinc/66/41/87/572664187.db2.gz NACJQJXQJPWQDQ-ZETCQYMHSA-N 0 0 198.270 0.660 10 0 ACAERN COc1c(CO)oc(CO)c1OC 238386755 572664206 /nfs/dbraw/zinc/66/42/06/572664206.db2.gz FJFIYANPRDIITJ-UHFFFAOYSA-N 0 0 188.179 0.281 10 0 ACAERN C[C@](C[NH3+])(CC(=O)[O-])c1ccncc1 85114002 572664216 /nfs/dbraw/zinc/66/42/16/572664216.db2.gz CWBFACDFBHMIDQ-SNVBAGLBSA-N 0 0 194.234 0.773 10 0 ACAERN CN[C@H]1C(=O)c2cocc2N1C 74338096 572664250 /nfs/dbraw/zinc/66/42/50/572664250.db2.gz HUIFKVHEDUCXSY-MRVPVSSYSA-N 0 0 166.180 0.458 10 0 ACAERN Cn1cnc(-c2cc[nH]n2)c1N 74341030 572668948 /nfs/dbraw/zinc/66/89/48/572668948.db2.gz QCMAZMLVNXZYKH-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN COc1ccc(CCO)c(N)c1OC 238386466 572664284 /nfs/dbraw/zinc/66/42/84/572664284.db2.gz HLCGMRJDMAKGSP-UHFFFAOYSA-N 0 0 197.234 0.821 10 0 ACAERN COc1c(CO)ccc(CO)c1OC 238385449 572664298 /nfs/dbraw/zinc/66/42/98/572664298.db2.gz HGMNRLQSGVSAMC-UHFFFAOYSA-N 0 0 198.218 0.688 10 0 ACAERN Cn1ccn(CCCC(N)=S)c1=O 87666441 572664302 /nfs/dbraw/zinc/66/43/02/572664302.db2.gz HGSSNBCVDPZHHI-UHFFFAOYSA-N 0 0 199.279 0.253 10 0 ACAERN Nc1cncnc1-c1c[nH]cn1 74341733 572668952 /nfs/dbraw/zinc/66/89/52/572668952.db2.gz CXLYNGOMVMPWDZ-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN COC[C@@H](O)CC1(O)CCCC1 238385937 572664335 /nfs/dbraw/zinc/66/43/35/572664335.db2.gz AEMUUBMPVDQNFH-QMMMGPOBSA-N 0 0 174.240 0.689 10 0 ACAERN CO[C@H](C(=O)OC(C)(C)C)[C@H](C)O 238391248 572664387 /nfs/dbraw/zinc/66/43/87/572664387.db2.gz BWXVEJKRSGCHFV-BQBZGAKWSA-N 0 0 190.239 0.724 10 0 ACAERN CCOC[C@@H](C)NC(C)=O 70228407 572664416 /nfs/dbraw/zinc/66/44/16/572664416.db2.gz LUKNRYQAIZZFRQ-ZCFIWIBFSA-N 0 0 145.202 0.548 10 0 ACAERN COC(=O)c1ccc(CN(C)O)[nH]1 238387565 572664417 /nfs/dbraw/zinc/66/44/17/572664417.db2.gz HCFWSUZODLCIQT-UHFFFAOYSA-N 0 0 184.195 0.622 10 0 ACAERN CCCCCNC(=O)[C@H]1CCOC1=O 73138289 572664462 /nfs/dbraw/zinc/66/44/62/572664462.db2.gz MUWWMEZRHVNMRU-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN Cc1ncnc2c1C(=O)CNC2 74341199 572669432 /nfs/dbraw/zinc/66/94/32/572669432.db2.gz OZPVXTRTMGFSGX-UHFFFAOYSA-N 0 0 163.180 0.071 10 0 ACAERN COCCN(C(=O)COC)C1CC1 70226989 572664487 /nfs/dbraw/zinc/66/44/87/572664487.db2.gz PUKALGIUPVDFKC-UHFFFAOYSA-N 0 0 187.239 0.270 10 0 ACAERN CC(C)=CCN1CC(=O)N[C@@H](C)C1=O 235291749 572664493 /nfs/dbraw/zinc/66/44/93/572664493.db2.gz BSYUTHVUPYTKLQ-QMMMGPOBSA-N 0 0 196.250 0.300 10 0 ACAERN CC1(C)C[C@H]1NS(C)(=O)=O 70227701 572664507 /nfs/dbraw/zinc/66/45/07/572664507.db2.gz GCLRCTFPUGEJGT-RXMQYKEDSA-N 0 0 163.242 0.334 10 0 ACAERN CO[C@H](C(=O)NCO)c1ccccc1 238391278 572664511 /nfs/dbraw/zinc/66/45/11/572664511.db2.gz DESPAJQWGBFCEF-VIFPVBQESA-N 0 0 195.218 0.440 10 0 ACAERN O=C(OCCF)c1ccnnc1 308088057 572664523 /nfs/dbraw/zinc/66/45/23/572664523.db2.gz QPWDIEAGXZOHTO-UHFFFAOYSA-N 0 0 170.143 0.603 10 0 ACAERN CCOC(=O)Cn1ccn(CC)c1=O 87665711 572664537 /nfs/dbraw/zinc/66/45/37/572664537.db2.gz QKKRRQNHFDHJQI-UHFFFAOYSA-N 0 0 198.222 0.233 10 0 ACAERN O=C(CCc1cscn1)N1CC1 308088534 572664583 /nfs/dbraw/zinc/66/45/83/572664583.db2.gz REDKVYLAIVYUER-UHFFFAOYSA-N 0 0 182.248 0.918 10 0 ACAERN COC(=O)Cc1cc(C(C)=O)ccn1 238384557 572664606 /nfs/dbraw/zinc/66/46/06/572664606.db2.gz WQEDCYAGHWBSSF-UHFFFAOYSA-N 0 0 193.202 1.000 10 0 ACAERN COC(=O)c1ccc(CC(C)=O)[nH]1 238386808 572664664 /nfs/dbraw/zinc/66/46/64/572664664.db2.gz KGURSIVETSUHMQ-UHFFFAOYSA-N 0 0 181.191 0.933 10 0 ACAERN CC(C)([NH3+])c1nc2cnoc2[n-]1 74338056 572664677 /nfs/dbraw/zinc/66/46/77/572664677.db2.gz QKJZBJBOFRRDOY-UHFFFAOYSA-N 0 0 166.184 0.745 10 0 ACAERN C=COCCCNC(C)=O 70225295 572664748 /nfs/dbraw/zinc/66/47/48/572664748.db2.gz GGECLJNNAUWHNI-UHFFFAOYSA-N 0 0 143.186 0.673 10 0 ACAERN CCCCNC(=O)[C@@H]1CCOC1=O 73140675 572664717 /nfs/dbraw/zinc/66/47/17/572664717.db2.gz NNFGQLAZZSCGMQ-ZETCQYMHSA-N 0 0 185.223 0.466 10 0 ACAERN COCCCCCN=[S@@](C)(N)=O 404593904 572664750 /nfs/dbraw/zinc/66/47/50/572664750.db2.gz VLCQGPRBEYHTKT-GFCCVEGCSA-N 0 0 194.300 0.775 10 0 ACAERN CCCn1ccn(CC(N)=S)c1=O 87666444 572664742 /nfs/dbraw/zinc/66/47/42/572664742.db2.gz XYSDEWBADCQYLK-UHFFFAOYSA-N 0 0 199.279 0.346 10 0 ACAERN CCCCCNC(=O)[C@@H]1CCOC1=O 73138286 572664760 /nfs/dbraw/zinc/66/47/60/572664760.db2.gz MUWWMEZRHVNMRU-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN CCOCCNC(C)=O 70227134 572664768 /nfs/dbraw/zinc/66/47/68/572664768.db2.gz VNVZKKJQVMBZNN-UHFFFAOYSA-N 0 0 131.175 0.159 10 0 ACAERN COC(=O)Cn1ccn(C2CC2)c1=O 87665825 572664791 /nfs/dbraw/zinc/66/47/91/572664791.db2.gz NMBKDTPKMQNRNJ-UHFFFAOYSA-N 0 0 196.206 0.158 10 0 ACAERN [NH3+]C[C@@H](CC(=O)[O-])[C@H]1CCOC1 85114067 572664802 /nfs/dbraw/zinc/66/48/02/572664802.db2.gz KZSHDHRUHKSDHE-NKWVEPMBSA-N 0 0 173.212 0.073 10 0 ACAERN [NH3+]C[C@@H](CC(=O)[O-])[C@@H]1CCOC1 85114064 572664916 /nfs/dbraw/zinc/66/49/16/572664916.db2.gz KZSHDHRUHKSDHE-RNFRBKRXSA-N 0 0 173.212 0.073 10 0 ACAERN Cc1cc(C(=O)CN)n(C)c1C 74337800 572664986 /nfs/dbraw/zinc/66/49/86/572664986.db2.gz CKRWOUIVAJFFRF-UHFFFAOYSA-N 0 0 166.224 0.783 10 0 ACAERN COC(=O)/C=C1/CO[C@H](C)C1 401849704 572665138 /nfs/dbraw/zinc/66/51/38/572665138.db2.gz CGDLEVWHFGARPZ-LTYDNXFVSA-N 0 0 156.181 0.895 10 0 ACAERN C/C=C\C(=O)N(CCO)CCOC 308088379 572665054 /nfs/dbraw/zinc/66/50/54/572665054.db2.gz MZRZQSMARCSPIX-ARJAWSKDSA-N 0 0 187.239 0.030 10 0 ACAERN CC[C@@H]([NH3+])c1nc2cnoc2[n-]1 74338050 572665079 /nfs/dbraw/zinc/66/50/79/572665079.db2.gz QAAXGCVRFYAFOT-SCSAIBSYSA-N 0 0 166.184 0.961 10 0 ACAERN CCn1ccn(CC(=O)C(C)C)c1=O 87666544 572665126 /nfs/dbraw/zinc/66/51/26/572665126.db2.gz HISLNKZRGXYPAJ-UHFFFAOYSA-N 0 0 196.250 0.895 10 0 ACAERN COC(=O)/C=C1\CO[C@@H](C)C1 401849693 572665135 /nfs/dbraw/zinc/66/51/35/572665135.db2.gz CGDLEVWHFGARPZ-BBEKVSQQSA-N 0 0 156.181 0.895 10 0 ACAERN CCC(=O)N(C)[C@@H](C)COC 70227055 572665166 /nfs/dbraw/zinc/66/51/66/572665166.db2.gz UTGIJZVLLKRRGT-ZETCQYMHSA-N 0 0 159.229 0.890 10 0 ACAERN O=C(CCn1cccc1)N1CC1 308087776 572665178 /nfs/dbraw/zinc/66/51/78/572665178.db2.gz QIXHSOQKVWAQMX-UHFFFAOYSA-N 0 0 164.208 0.720 10 0 ACAERN CC(C)(C)C[C@H](CO)n1cnc(N)n1 393490573 572665190 /nfs/dbraw/zinc/66/51/90/572665190.db2.gz NACJQJXQJPWQDQ-SSDOTTSWSA-N 0 0 198.270 0.660 10 0 ACAERN O=C(OC[C@H]1CCOC1)C(F)F 308087736 572665192 /nfs/dbraw/zinc/66/51/92/572665192.db2.gz QCTKNQJEXNDJTO-YFKPBYRVSA-N 0 0 180.150 0.831 10 0 ACAERN CC1(C)C[C@@H]1NS(C)(=O)=O 70227700 572665239 /nfs/dbraw/zinc/66/52/39/572665239.db2.gz GCLRCTFPUGEJGT-YFKPBYRVSA-N 0 0 163.242 0.334 10 0 ACAERN Nn1cnc(-c2cscn2)c1 74337911 572665314 /nfs/dbraw/zinc/66/53/14/572665314.db2.gz VXZMNGYHBOMNRI-UHFFFAOYSA-N 0 0 166.209 0.720 10 0 ACAERN COC(=O)/C=C1\CO[C@H](C)C1 401849703 572665365 /nfs/dbraw/zinc/66/53/65/572665365.db2.gz CGDLEVWHFGARPZ-CDXJMXTPSA-N 0 0 156.181 0.895 10 0 ACAERN COC(=O)[C@@](C)(NC(C)=O)SC 238384593 572665405 /nfs/dbraw/zinc/66/54/05/572665405.db2.gz WDQVMMDTRXUNRL-ZETCQYMHSA-N 0 0 191.252 0.375 10 0 ACAERN C[C@H]1Oc2[nH]ccc2C(=O)[C@H]1N 74338072 572665429 /nfs/dbraw/zinc/66/54/29/572665429.db2.gz BMMQWCBBVYQIRO-XINAWCOVSA-N 0 0 166.180 0.306 10 0 ACAERN [NH3+][C@H]1CCCS[C@@H]1C(=O)[O-] 74341640 572667673 /nfs/dbraw/zinc/66/76/73/572667673.db2.gz RAGFYRHUVWLSPT-WHFBIAKZSA-N 0 0 161.226 0.294 10 0 ACAERN CC[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCOC1 85117896 572665529 /nfs/dbraw/zinc/66/55/29/572665529.db2.gz KNHCAOGTXRVHOX-IONNQARKSA-N 0 0 187.239 0.605 10 0 ACAERN Cn1cnc2c1CC[C@H](CO)C2 74337579 572665552 /nfs/dbraw/zinc/66/55/52/572665552.db2.gz UFNSSGIOBSXNQG-ZETCQYMHSA-N 0 0 166.224 0.517 10 0 ACAERN CC[C@@](COC)(CC(=O)[O-])[C@H](C)[NH3+] 85116330 572665560 /nfs/dbraw/zinc/66/55/60/572665560.db2.gz LYUKUAYYYOCWQW-CBAPKCEASA-N 0 0 189.255 0.851 10 0 ACAERN CN(C)C(=O)/C=C/c1cnn(C)c1 70224980 572665600 /nfs/dbraw/zinc/66/56/00/572665600.db2.gz DPTNVPJUPGSCSJ-SNAWJCMRSA-N 0 0 179.223 0.522 10 0 ACAERN COC1(CNc2n[nH]c(N)n2)CCC1 234784727 572665621 /nfs/dbraw/zinc/66/56/21/572665621.db2.gz RSBLSVOAZKSKNQ-UHFFFAOYSA-N 0 0 197.242 0.368 10 0 ACAERN CN(C)C(=O)/C=C/c1ccnn1C 70227446 572665622 /nfs/dbraw/zinc/66/56/22/572665622.db2.gz ZLRPHIYLWHHEOD-SNAWJCMRSA-N 0 0 179.223 0.522 10 0 ACAERN COC(=O)[C@@](C)(O)[C@H](N)c1ccco1 238387222 572665623 /nfs/dbraw/zinc/66/56/23/572665623.db2.gz YGDYWMPXGAFDOY-APPZFPTMSA-N 0 0 199.206 0.203 10 0 ACAERN Cn1cnc2c1CC[C@@H](CO)C2 74337583 572665645 /nfs/dbraw/zinc/66/56/45/572665645.db2.gz UFNSSGIOBSXNQG-SSDOTTSWSA-N 0 0 166.224 0.517 10 0 ACAERN CCS(=O)(=O)Nc1cnn(C)c1 70226629 572665675 /nfs/dbraw/zinc/66/56/75/572665675.db2.gz WZAOUFOLVJXXSR-UHFFFAOYSA-N 0 0 189.240 0.182 10 0 ACAERN CN(CC(F)(F)F)S(C)(=O)=O 70226661 572665682 /nfs/dbraw/zinc/66/56/82/572665682.db2.gz FDOKSAKZVSCFQA-UHFFFAOYSA-N 0 0 191.174 0.440 10 0 ACAERN CC(C)S(=O)(=O)NCC1CC1 70227891 572665687 /nfs/dbraw/zinc/66/56/87/572665687.db2.gz VNJNWLISYOEIBX-UHFFFAOYSA-N 0 0 177.269 0.724 10 0 ACAERN CC(C)CNS(=O)(=O)C(C)C 70227795 572665706 /nfs/dbraw/zinc/66/57/06/572665706.db2.gz YVPVLYUCKJDVBS-UHFFFAOYSA-N 0 0 179.285 0.970 10 0 ACAERN CCn1ccn(CCC(N)=S)c1=O 87666428 572665854 /nfs/dbraw/zinc/66/58/54/572665854.db2.gz HXQSQQKKBFHXTE-UHFFFAOYSA-N 0 0 199.279 0.346 10 0 ACAERN CC[C@](COC)(CC(=O)[O-])[C@@H](C)[NH3+] 85116324 572665892 /nfs/dbraw/zinc/66/58/92/572665892.db2.gz LYUKUAYYYOCWQW-VXNVDRBHSA-N 0 0 189.255 0.851 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])c1ccccn1 85116028 572665920 /nfs/dbraw/zinc/66/59/20/572665920.db2.gz OQTBOTPTSMRTMZ-YUMQZZPRSA-N 0 0 194.234 0.987 10 0 ACAERN COC[C@@](C)(CC(=O)[O-])[C@@H](C)[NH3+] 85116410 572665932 /nfs/dbraw/zinc/66/59/32/572665932.db2.gz QZIJYNBQALEEOF-HTRCEHHLSA-N 0 0 175.228 0.461 10 0 ACAERN O=C(NCCCO)C1(F)CCC1 308088507 572665968 /nfs/dbraw/zinc/66/59/68/572665968.db2.gz RALXZGIWPKGICO-UHFFFAOYSA-N 0 0 175.203 0.377 10 0 ACAERN C[C@H](CCO)CNc1ncc(N)cn1 85125634 572666001 /nfs/dbraw/zinc/66/60/01/572666001.db2.gz JFKMBLMTAODJQT-SSDOTTSWSA-N 0 0 196.254 0.489 10 0 ACAERN COC[C@@H]1CC[C@@H](C(=O)OC)C[NH2+]1 116182000 572668921 /nfs/dbraw/zinc/66/89/21/572668921.db2.gz FIWCNSVGQQBISP-SFYZADRCSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])c1ccccn1 85116030 572666012 /nfs/dbraw/zinc/66/60/12/572666012.db2.gz OQTBOTPTSMRTMZ-SFYZADRCSA-N 0 0 194.234 0.987 10 0 ACAERN COCCCCCN=[S@](C)(N)=O 404593905 572666015 /nfs/dbraw/zinc/66/60/15/572666015.db2.gz VLCQGPRBEYHTKT-LBPRGKRZSA-N 0 0 194.300 0.775 10 0 ACAERN C[C@@H]1c2c(N)n[nH]c2CCN1C 74337415 572666067 /nfs/dbraw/zinc/66/60/67/572666067.db2.gz RXEQGXQBETZJBP-RXMQYKEDSA-N 0 0 166.228 0.541 10 0 ACAERN C[C@@H]1C[C@H](O[C@H](C)C(=O)[O-])CC[NH2+]1 252209154 572668925 /nfs/dbraw/zinc/66/89/25/572668925.db2.gz XSOAFCYVYAGOHB-BWZBUEFSSA-N 0 0 187.239 0.617 10 0 ACAERN O=C(OC[C@@H]1CCOC1)C(F)F 308087735 572666116 /nfs/dbraw/zinc/66/61/16/572666116.db2.gz QCTKNQJEXNDJTO-RXMQYKEDSA-N 0 0 180.150 0.831 10 0 ACAERN COc1ccc(OC)c(CCO)c1N 238386185 572666131 /nfs/dbraw/zinc/66/61/31/572666131.db2.gz SDEDBZLNJJWBGD-UHFFFAOYSA-N 0 0 197.234 0.821 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1ccccn1 85116022 572666153 /nfs/dbraw/zinc/66/61/53/572666153.db2.gz OQTBOTPTSMRTMZ-JGVFFNPUSA-N 0 0 194.234 0.987 10 0 ACAERN O=C(OCCF)C1=CCOCC1 308088487 572666157 /nfs/dbraw/zinc/66/61/57/572666157.db2.gz QYDIHFZFOSXZHD-UHFFFAOYSA-N 0 0 174.171 0.846 10 0 ACAERN NC(=O)CCSc1cccnn1 308088494 572666169 /nfs/dbraw/zinc/66/61/69/572666169.db2.gz QZLGHVFIYPCGNZ-UHFFFAOYSA-N 0 0 183.236 0.444 10 0 ACAERN Nc1cnn(-c2cccs2)n1 74337918 572666266 /nfs/dbraw/zinc/66/62/66/572666266.db2.gz FOYOJQDYQYDZOK-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Cc1[nH]nc2c1N(C)[C@@H](C)CN2 74337304 572666317 /nfs/dbraw/zinc/66/63/17/572666317.db2.gz FQFDPVFIVAFSAQ-YFKPBYRVSA-N 0 0 166.228 0.968 10 0 ACAERN CC[C@@H]([NH3+])[C@](C)(COC)CC(=O)[O-] 85117738 572666341 /nfs/dbraw/zinc/66/63/41/572666341.db2.gz BJEHTFSZALUMNU-APPZFPTMSA-N 0 0 189.255 0.851 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])c1ccncc1 85115419 572666363 /nfs/dbraw/zinc/66/63/63/572666363.db2.gz HRFOQMVOLYESTG-APPZFPTMSA-N 0 0 194.234 0.987 10 0 ACAERN COCC[C@@](C)(CC(=O)[O-])[C@H](C)[NH3+] 85116200 572666380 /nfs/dbraw/zinc/66/63/80/572666380.db2.gz CLELYKGMQRWACD-CBAPKCEASA-N 0 0 189.255 0.851 10 0 ACAERN CCCn1ccn(CC(=O)OC)c1=O 87665783 572666392 /nfs/dbraw/zinc/66/63/92/572666392.db2.gz QQDNHCHQEUITTA-UHFFFAOYSA-N 0 0 198.222 0.233 10 0 ACAERN COC1(CNc2nnc(N)o2)CCC1 234784785 572666416 /nfs/dbraw/zinc/66/64/16/572666416.db2.gz QHKPNCJGHVTBKC-UHFFFAOYSA-N 0 0 198.226 0.633 10 0 ACAERN CCOC(=O)CCn1ccn(C)c1=O 87665753 572666435 /nfs/dbraw/zinc/66/64/35/572666435.db2.gz AFSGXCYJIOMVFT-UHFFFAOYSA-N 0 0 198.222 0.140 10 0 ACAERN COC[C@](C)(CC(=O)[O-])[C@@H](C)[NH3+] 85116405 572666437 /nfs/dbraw/zinc/66/64/37/572666437.db2.gz QZIJYNBQALEEOF-SVRRBLITSA-N 0 0 175.228 0.461 10 0 ACAERN O=C1NCC[C@@H]1COCC1CC1 236412406 572666438 /nfs/dbraw/zinc/66/64/38/572666438.db2.gz QELWTAAMZFYVAU-MRVPVSSYSA-N 0 0 169.224 0.549 10 0 ACAERN C[C@H]1CNc2nn(C)cc2N1C 74337320 572666469 /nfs/dbraw/zinc/66/64/69/572666469.db2.gz JMMABVTVESUVMQ-LURJTMIESA-N 0 0 166.228 0.670 10 0 ACAERN COC[C@@](C)(CC(=O)[O-])[C@H](C)[NH3+] 85116407 572666493 /nfs/dbraw/zinc/66/64/93/572666493.db2.gz QZIJYNBQALEEOF-POYBYMJQSA-N 0 0 175.228 0.461 10 0 ACAERN CCn1ccn(CCC(=O)OC)c1=O 87665715 572666508 /nfs/dbraw/zinc/66/65/08/572666508.db2.gz ZDQLYOSAZVTNHF-UHFFFAOYSA-N 0 0 198.222 0.233 10 0 ACAERN CC[C@@H]([NH3+])[C@@]1(CC(=O)[O-])CCOC1 85117898 572666509 /nfs/dbraw/zinc/66/65/09/572666509.db2.gz KNHCAOGTXRVHOX-VXNVDRBHSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])c1cnn(C)c1 85116391 572666512 /nfs/dbraw/zinc/66/65/12/572666512.db2.gz INHIMBWAJSOOON-HTRCEHHLSA-N 0 0 197.238 0.326 10 0 ACAERN C[C@@H]1Cc2[nH]nc(N)c2CN1C 74337408 572666513 /nfs/dbraw/zinc/66/65/13/572666513.db2.gz LLJIAXRIUDFDPK-RXMQYKEDSA-N 0 0 166.228 0.368 10 0 ACAERN C[C@@H]1Oc2[nH]ccc2C(=O)[C@@H]1N 74338084 572666530 /nfs/dbraw/zinc/66/65/30/572666530.db2.gz BMMQWCBBVYQIRO-UJURSFKZSA-N 0 0 166.180 0.306 10 0 ACAERN COC(=O)Cc1ccc(C=O)cn1 238391098 572666560 /nfs/dbraw/zinc/66/65/60/572666560.db2.gz HUWWJHFTXVRYGA-UHFFFAOYSA-N 0 0 179.175 0.610 10 0 ACAERN COCC[C@](C)(CC(=O)[O-])[C@H](C)[NH3+] 85116204 572666562 /nfs/dbraw/zinc/66/65/62/572666562.db2.gz CLELYKGMQRWACD-IONNQARKSA-N 0 0 189.255 0.851 10 0 ACAERN CC(C)C(=O)N[C@@H](C)C(N)=S 48467364 572666568 /nfs/dbraw/zinc/66/65/68/572666568.db2.gz GKKZSXYTIHWLRA-YFKPBYRVSA-N 0 0 174.269 0.433 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])C(F)(F)F 85116131 572666580 /nfs/dbraw/zinc/66/65/80/572666580.db2.gz BCBNYOBDVAXIHI-DMTCNVIQSA-N 0 0 185.145 0.987 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1ccncn1 85115558 572666620 /nfs/dbraw/zinc/66/66/20/572666620.db2.gz VVIUKBLOTSWUGO-NKWVEPMBSA-N 0 0 195.222 0.382 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])c1ccncc1 85115412 572666628 /nfs/dbraw/zinc/66/66/28/572666628.db2.gz HRFOQMVOLYESTG-VXNVDRBHSA-N 0 0 194.234 0.987 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1ccncc1 85115409 572666633 /nfs/dbraw/zinc/66/66/33/572666633.db2.gz HRFOQMVOLYESTG-IONNQARKSA-N 0 0 194.234 0.987 10 0 ACAERN CC[C@](COC)(CC(=O)[O-])[C@H](C)[NH3+] 85116328 572666640 /nfs/dbraw/zinc/66/66/40/572666640.db2.gz LYUKUAYYYOCWQW-IONNQARKSA-N 0 0 189.255 0.851 10 0 ACAERN COC[C@](C)(CC(=O)[O-])[C@H](C)[NH3+] 85116404 572666667 /nfs/dbraw/zinc/66/66/67/572666667.db2.gz QZIJYNBQALEEOF-XPUUQOCRSA-N 0 0 175.228 0.461 10 0 ACAERN C=CC(=O)NC[C@@H](C)CCO 85127626 572666688 /nfs/dbraw/zinc/66/66/88/572666688.db2.gz BVXKHSJXJPDIFB-ZETCQYMHSA-N 0 0 157.213 0.307 10 0 ACAERN COC(=O)Cc1ccc(C(C)=O)nc1 238390378 572666743 /nfs/dbraw/zinc/66/67/43/572666743.db2.gz JYIAOMULFOIJME-UHFFFAOYSA-N 0 0 193.202 1.000 10 0 ACAERN COC(=O)Cc1cc(=O)c(OC)c[nH]1 238389146 572666753 /nfs/dbraw/zinc/66/67/53/572666753.db2.gz LPJPUYCZSDMNAJ-UHFFFAOYSA-N 0 0 197.190 0.511 10 0 ACAERN C[C@@H](CCO)CNc1ncc(N)cn1 85125632 572666820 /nfs/dbraw/zinc/66/68/20/572666820.db2.gz JFKMBLMTAODJQT-ZETCQYMHSA-N 0 0 196.254 0.489 10 0 ACAERN COC(=O)[C@@](N)(CO)C1CCCC1 238388565 572666851 /nfs/dbraw/zinc/66/68/51/572666851.db2.gz RKMIIKMVKSEBAB-SECBINFHSA-N 0 0 187.239 0.039 10 0 ACAERN CONCC(=O)NC(C)(C)C 70267723 572672311 /nfs/dbraw/zinc/67/23/11/572672311.db2.gz AOQCPYMXKLZWQG-UHFFFAOYSA-N 0 0 160.217 0.052 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])[C@@H]1CCOC1 85115777 572666925 /nfs/dbraw/zinc/66/69/25/572666925.db2.gz JAYCMXSDVHLBJV-XLPZGREQSA-N 0 0 187.239 0.461 10 0 ACAERN COC(=O)[C@@H](OC)c1[nH]cnc1C 238391414 572666931 /nfs/dbraw/zinc/66/69/31/572666931.db2.gz DPNAZPQOGUOFKT-ZETCQYMHSA-N 0 0 184.195 0.579 10 0 ACAERN Cc1nc2c([nH]1)C[C@@H](O)CC2=O 74338219 572666940 /nfs/dbraw/zinc/66/69/40/572666940.db2.gz BBINSLVGNVCTTM-RXMQYKEDSA-N 0 0 166.180 0.208 10 0 ACAERN Cc1ncc(-c2nonc2N)o1 74338449 572666951 /nfs/dbraw/zinc/66/69/51/572666951.db2.gz YEPUASOVWFHYIT-UHFFFAOYSA-N 0 0 166.140 0.615 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]Cc2[nH]ccc21 74338289 572667017 /nfs/dbraw/zinc/66/70/17/572667017.db2.gz JMHRYHDJXXVUBK-LURJTMIESA-N 0 0 166.180 0.286 10 0 ACAERN Cn1c(C=O)c(C2CC2)[nH]c1=O 74338309 572667040 /nfs/dbraw/zinc/66/70/40/572667040.db2.gz CVEXCVQIIVGCBJ-UHFFFAOYSA-N 0 0 166.180 0.403 10 0 ACAERN Cc1cc(-c2nonc2N)no1 74338441 572667045 /nfs/dbraw/zinc/66/70/45/572667045.db2.gz FQPUPKHJJWXNNV-UHFFFAOYSA-N 0 0 166.140 0.615 10 0 ACAERN C=CC(=O)NC[C@H](C)CCO 85127629 572667046 /nfs/dbraw/zinc/66/70/46/572667046.db2.gz BVXKHSJXJPDIFB-SSDOTTSWSA-N 0 0 157.213 0.307 10 0 ACAERN Cc1onc2c1CC[C@@H](N)C2=O 74338297 572667080 /nfs/dbraw/zinc/66/70/80/572667080.db2.gz UANPHELEHYYJEK-ZCFIWIBFSA-N 0 0 166.180 0.439 10 0 ACAERN Cc1ncc(-c2nc(N)no2)o1 74338412 572667092 /nfs/dbraw/zinc/66/70/92/572667092.db2.gz AHQTYDPCDYXFEY-UHFFFAOYSA-N 0 0 166.140 0.615 10 0 ACAERN CCONC[C@@H]1CCCO1 70267582 572672323 /nfs/dbraw/zinc/67/23/23/572672323.db2.gz NHVDSMBYSFWOCU-ZETCQYMHSA-N 0 0 145.202 0.707 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])c1ccncn1 85115561 572667112 /nfs/dbraw/zinc/66/71/12/572667112.db2.gz VVIUKBLOTSWUGO-RNFRBKRXSA-N 0 0 195.222 0.382 10 0 ACAERN Cc1coc(-c2nc(N)no2)n1 74338406 572667147 /nfs/dbraw/zinc/66/71/47/572667147.db2.gz NUUWWHFQCFAQGD-UHFFFAOYSA-N 0 0 166.140 0.615 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]Cc2[nH]ccc21 74338286 572667168 /nfs/dbraw/zinc/66/71/68/572667168.db2.gz JMHRYHDJXXVUBK-ZCFIWIBFSA-N 0 0 166.180 0.286 10 0 ACAERN COC(=O)[C@@H](OC)C(=O)C(C)C 238391378 572667169 /nfs/dbraw/zinc/66/71/69/572667169.db2.gz NGEOSLAVIIVKMX-ZETCQYMHSA-N 0 0 174.196 0.400 10 0 ACAERN Cc1nc2c([nH]1)C[C@H](O)CC2=O 74338223 572667201 /nfs/dbraw/zinc/66/72/01/572667201.db2.gz BBINSLVGNVCTTM-YFKPBYRVSA-N 0 0 166.180 0.208 10 0 ACAERN Cc1onc2c1CC[C@H](N)C2=O 74338300 572667213 /nfs/dbraw/zinc/66/72/13/572667213.db2.gz UANPHELEHYYJEK-LURJTMIESA-N 0 0 166.180 0.439 10 0 ACAERN CO[C@H](C)[C@@](O)(C(C)=O)C(C)C 238396712 572672397 /nfs/dbraw/zinc/67/23/97/572672397.db2.gz ZLWCBIJKBPSAMQ-BDAKNGLRSA-N 0 0 174.240 0.997 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])[C@@H]1CCOC1 85115783 572667227 /nfs/dbraw/zinc/66/72/27/572667227.db2.gz JAYCMXSDVHLBJV-RNJXMRFFSA-N 0 0 187.239 0.461 10 0 ACAERN Cc1cnc(-c2nc(N)no2)o1 74338420 572667236 /nfs/dbraw/zinc/66/72/36/572667236.db2.gz CMQDYJLLNDMCQA-UHFFFAOYSA-N 0 0 166.140 0.615 10 0 ACAERN COC[C@@H](C)N(C)C(C)=O 70234655 572667266 /nfs/dbraw/zinc/66/72/66/572667266.db2.gz DUUBPSYKUOGDFY-ZCFIWIBFSA-N 0 0 145.202 0.500 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])C(F)(F)F 85116127 572667290 /nfs/dbraw/zinc/66/72/90/572667290.db2.gz BCBNYOBDVAXIHI-QWWZWVQMSA-N 0 0 185.145 0.987 10 0 ACAERN CCONC(=O)c1cnccn1 70268015 572672410 /nfs/dbraw/zinc/67/24/10/572672410.db2.gz BREZGRPYKBRFLR-UHFFFAOYSA-N 0 0 167.168 0.158 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])c1ccccn1 85116025 572667386 /nfs/dbraw/zinc/66/73/86/572667386.db2.gz OQTBOTPTSMRTMZ-HTQZYQBOSA-N 0 0 194.234 0.987 10 0 ACAERN C[C@@H](C[C@@H](C)OCO)OCO 238391343 572667456 /nfs/dbraw/zinc/66/74/56/572667456.db2.gz CZTHYPYOFHLNHQ-KNVOCYPGSA-N 0 0 164.201 0.086 10 0 ACAERN CON[C@H](C)C(=O)NC(C)C 70267489 572672418 /nfs/dbraw/zinc/67/24/18/572672418.db2.gz FFGGUUVGMBAOJM-ZCFIWIBFSA-N 0 0 160.217 0.051 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])c1ccncn1 85115566 572667481 /nfs/dbraw/zinc/66/74/81/572667481.db2.gz VVIUKBLOTSWUGO-RQJHMYQMSA-N 0 0 195.222 0.382 10 0 ACAERN C[C@H]1OCc2c1c(=O)nc1nc[nH]n21 405891118 572672424 /nfs/dbraw/zinc/67/24/24/572672424.db2.gz XVAQFXJLHCCQFH-SCSAIBSYSA-N 0 0 192.178 0.009 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1cnn(C)c1 85116390 572667524 /nfs/dbraw/zinc/66/75/24/572667524.db2.gz INHIMBWAJSOOON-POYBYMJQSA-N 0 0 197.238 0.326 10 0 ACAERN COc1cccc([C@@H](O)C(=O)CO)c1 238390108 572667558 /nfs/dbraw/zinc/66/75/58/572667558.db2.gz RJBQPXNDNGXWEY-SNVBAGLBSA-N 0 0 196.202 0.290 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])c1cccnc1 85115598 572667572 /nfs/dbraw/zinc/66/75/72/572667572.db2.gz PFVQHXJTLHONHD-CBAPKCEASA-N 0 0 194.234 0.987 10 0 ACAERN Cn1cc(N)c(-c2c[nH]cn2)n1 74341009 572667584 /nfs/dbraw/zinc/66/75/84/572667584.db2.gz QCOPJAGSDKLVHK-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN COC(=O)C1(C(=O)OC)CC12CCC2 116168949 572667649 /nfs/dbraw/zinc/66/76/49/572667649.db2.gz XYCBQCBNTAARQS-UHFFFAOYSA-N 0 0 198.218 0.893 10 0 ACAERN Cn1ccc(-c2cc(N)c[nH]2)n1 74341492 572667659 /nfs/dbraw/zinc/66/76/59/572667659.db2.gz OECBFQIEICDNCA-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN Cn1ccc(-n2cnc(N)c2)n1 74341064 572667687 /nfs/dbraw/zinc/66/76/87/572667687.db2.gz MIANZOODWXODTC-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN C[C@@H]1C[C@]2(CCC[C@H]2O)C(=O)N1 252203349 572667703 /nfs/dbraw/zinc/66/77/03/572667703.db2.gz WSBDYKCWPPGSQK-BHNWBGBOSA-N 0 0 169.224 0.426 10 0 ACAERN Nc1cnoc1-c1ccncn1 74341581 572667705 /nfs/dbraw/zinc/66/77/05/572667705.db2.gz UCTNDWWBJXMPRO-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN CC(C)c1[nH]c(=O)n(C)c1N 74342706 572673068 /nfs/dbraw/zinc/67/30/68/572673068.db2.gz XYTHTMRJNPRPAP-UHFFFAOYSA-N 0 0 155.201 0.831 10 0 ACAERN CCC[C@H](OC(N)=O)[C@H](C)O 116170855 572667740 /nfs/dbraw/zinc/66/77/40/572667740.db2.gz UATPZKCJKTZEIT-WDSKDSINSA-N 0 0 161.201 0.631 10 0 ACAERN Cn1nccc1-n1cc(N)cn1 74341033 572667750 /nfs/dbraw/zinc/66/77/50/572667750.db2.gz ZCRNQNJTVWJVOR-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN COC[C@](C)(CC(=O)[O-])C(C)(C)[NH3+] 85118310 572667775 /nfs/dbraw/zinc/66/77/75/572667775.db2.gz KXEJHGVNWDQHJF-VIFPVBQESA-N 0 0 189.255 0.851 10 0 ACAERN COCC[C@](C)(CC(=O)[O-])[C@@H](C)[NH3+] 85116206 572667828 /nfs/dbraw/zinc/66/78/28/572667828.db2.gz CLELYKGMQRWACD-VXNVDRBHSA-N 0 0 189.255 0.851 10 0 ACAERN [NH3+][C@@H]1CCCS[C@H]1C(=O)[O-] 74341639 572667845 /nfs/dbraw/zinc/66/78/45/572667845.db2.gz RAGFYRHUVWLSPT-RFZPGFLSSA-N 0 0 161.226 0.294 10 0 ACAERN [NH3+][C@H]1CCSC[C@H]1C(=O)[O-] 74341658 572667866 /nfs/dbraw/zinc/66/78/66/572667866.db2.gz ORSYVJDBRJDBML-UHNVWZDZSA-N 0 0 161.226 0.151 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])c1ccncc1 85115415 572667882 /nfs/dbraw/zinc/66/78/82/572667882.db2.gz HRFOQMVOLYESTG-CBAPKCEASA-N 0 0 194.234 0.987 10 0 ACAERN Cc1[nH]c(-c2ncc[nH]2)nc1N 74341012 572667896 /nfs/dbraw/zinc/66/78/96/572667896.db2.gz WILPCYUUDMQLOA-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN Cc1[nH]c(-c2c[nH]cn2)nc1N 74340994 572667901 /nfs/dbraw/zinc/66/79/01/572667901.db2.gz LFQQFJYKUSHWOX-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])c1ccncn1 85115564 572667915 /nfs/dbraw/zinc/66/79/15/572667915.db2.gz VVIUKBLOTSWUGO-BQBZGAKWSA-N 0 0 195.222 0.382 10 0 ACAERN CC[C@H]([NH3+])[C@@](C)(COC)CC(=O)[O-] 85117740 572667916 /nfs/dbraw/zinc/66/79/16/572667916.db2.gz BJEHTFSZALUMNU-IONNQARKSA-N 0 0 189.255 0.851 10 0 ACAERN Nc1ccc(-c2ccon2)nn1 74341584 572667947 /nfs/dbraw/zinc/66/79/47/572667947.db2.gz XUWJHUXKCUKQAX-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN CC(=O)c1ncc2c(n1)NCC2 74341164 572667973 /nfs/dbraw/zinc/66/79/73/572667973.db2.gz UIOXRQOVXRWLKS-UHFFFAOYSA-N 0 0 163.180 0.647 10 0 ACAERN C[C@@H]1C[C@]2(CCCC[C@H]2O)C(=O)N1 252157559 572667979 /nfs/dbraw/zinc/66/79/79/572667979.db2.gz PIYOCJANRDCTMW-MRTMQBJTSA-N 0 0 183.251 0.816 10 0 ACAERN COc1ccc(C[NH3+])c(CC(=O)[O-])c1 238390940 572667982 /nfs/dbraw/zinc/66/79/82/572667982.db2.gz LDAIBWGTOXDUKK-UHFFFAOYSA-N 0 0 195.218 0.781 10 0 ACAERN COC[C@@](C)(CC(=O)[O-])C(C)(C)[NH3+] 85118311 572667985 /nfs/dbraw/zinc/66/79/85/572667985.db2.gz KXEJHGVNWDQHJF-SECBINFHSA-N 0 0 189.255 0.851 10 0 ACAERN Nc1cncnc1-n1cccc1 74341892 572667993 /nfs/dbraw/zinc/66/79/93/572667993.db2.gz LCEKXCUWMJMELS-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN COC(=O)[C@@H](OC)[C@@H](O)C(C)(C)C 238390039 572667995 /nfs/dbraw/zinc/66/79/95/572667995.db2.gz IVMCUULXUNEHPK-NKWVEPMBSA-N 0 0 190.239 0.581 10 0 ACAERN CONC(=O)CC(C)C 70268155 572673084 /nfs/dbraw/zinc/67/30/84/572673084.db2.gz UNQNKWXBWMQUEO-UHFFFAOYSA-N 0 0 131.175 0.710 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])C(F)(F)F 85116128 572668068 /nfs/dbraw/zinc/66/80/68/572668068.db2.gz BCBNYOBDVAXIHI-IMJSIDKUSA-N 0 0 185.145 0.987 10 0 ACAERN Cn1ccc(-c2[nH]ccc2N)n1 74341479 572668087 /nfs/dbraw/zinc/66/80/87/572668087.db2.gz RESFQLPICOURCD-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN CONC(=O)CCSC 70268206 572673091 /nfs/dbraw/zinc/67/30/91/572673091.db2.gz DUXFRASGFFAEDS-UHFFFAOYSA-N 0 0 149.215 0.417 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1cccnc1 85115591 572668125 /nfs/dbraw/zinc/66/81/25/572668125.db2.gz PFVQHXJTLHONHD-IONNQARKSA-N 0 0 194.234 0.987 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])c1cccnc1 85115600 572668132 /nfs/dbraw/zinc/66/81/32/572668132.db2.gz PFVQHXJTLHONHD-APPZFPTMSA-N 0 0 194.234 0.987 10 0 ACAERN CC[C@H]([NH3+])[C@]1(CC(=O)[O-])CCOC1 85117893 572668138 /nfs/dbraw/zinc/66/81/38/572668138.db2.gz KNHCAOGTXRVHOX-CBAPKCEASA-N 0 0 187.239 0.605 10 0 ACAERN CCONCc1nnc(C)n1C 70269076 572673098 /nfs/dbraw/zinc/67/30/98/572673098.db2.gz WIPDFQLVCNNXAZ-UHFFFAOYSA-N 0 0 170.216 0.165 10 0 ACAERN O=Cc1nccn1-c1cn[nH]c1 74341579 572668160 /nfs/dbraw/zinc/66/81/60/572668160.db2.gz UAYHRZXXJPVVPX-UHFFFAOYSA-N 0 0 162.152 0.408 10 0 ACAERN COc1ccoc1[C@H](N)CCO 238388310 572668184 /nfs/dbraw/zinc/66/81/84/572668184.db2.gz IEPUZYJCTFWYJH-ZCFIWIBFSA-N 0 0 171.196 0.670 10 0 ACAERN COCC[C@@](C)(CC(=O)[O-])[C@@H](C)[NH3+] 85116202 572668190 /nfs/dbraw/zinc/66/81/90/572668190.db2.gz CLELYKGMQRWACD-APPZFPTMSA-N 0 0 189.255 0.851 10 0 ACAERN C[C@@H]1C[C@@H](O[C@H](C)C(=O)[O-])CC[NH2+]1 252209155 572668204 /nfs/dbraw/zinc/66/82/04/572668204.db2.gz XSOAFCYVYAGOHB-PRJMDXOYSA-N 0 0 187.239 0.617 10 0 ACAERN Nc1cnncc1-c1cn[nH]c1 74341725 572668235 /nfs/dbraw/zinc/66/82/35/572668235.db2.gz KEQIYOYCKDVDDX-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Cc1ccc2ncc(C=O)n2n1 74341778 572668249 /nfs/dbraw/zinc/66/82/49/572668249.db2.gz IPWVJJHZGMGDBE-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN CC[C@@H]([NH3+])[C@]1(CC(=O)[O-])CCOC1 85117894 572668259 /nfs/dbraw/zinc/66/82/59/572668259.db2.gz KNHCAOGTXRVHOX-APPZFPTMSA-N 0 0 187.239 0.605 10 0 ACAERN Nc1cnncc1-c1cc[nH]n1 74341727 572668260 /nfs/dbraw/zinc/66/82/60/572668260.db2.gz GDKPGGSCDJZCQN-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN CCON[C@H]1CCC[C@H]1O 70267984 572673110 /nfs/dbraw/zinc/67/31/10/572673110.db2.gz ATIILGQVXCEIQD-NKWVEPMBSA-N 0 0 145.202 0.441 10 0 ACAERN [NH3+][C@@H]1CCCS[C@@H]1C(=O)[O-] 74341642 572668268 /nfs/dbraw/zinc/66/82/68/572668268.db2.gz RAGFYRHUVWLSPT-UHNVWZDZSA-N 0 0 161.226 0.294 10 0 ACAERN Nn1cnc(-c2ccccn2)c1 74341877 572668272 /nfs/dbraw/zinc/66/82/72/572668272.db2.gz VQNRGMLWLLBZNS-UHFFFAOYSA-N 0 0 160.180 0.659 10 0 ACAERN CC(C)C(=O)N[C@H](C)C(N)=S 48467366 572668284 /nfs/dbraw/zinc/66/82/84/572668284.db2.gz GKKZSXYTIHWLRA-RXMQYKEDSA-N 0 0 174.269 0.433 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])c1cnn(C)c1 85116393 572668303 /nfs/dbraw/zinc/66/83/03/572668303.db2.gz INHIMBWAJSOOON-XPUUQOCRSA-N 0 0 197.238 0.326 10 0 ACAERN COc1ccc(OCC(O)O)cc1 238389522 572668305 /nfs/dbraw/zinc/66/83/05/572668305.db2.gz QXVSJSILZQYNJA-UHFFFAOYSA-N 0 0 184.191 0.385 10 0 ACAERN COC[C@](CO)(C(C)C)[C@@H](C)O 238391429 572668367 /nfs/dbraw/zinc/66/83/67/572668367.db2.gz TWMPKMKJWNNIFX-RKDXNWHRSA-N 0 0 176.256 0.648 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])c1cnn(C)c1 85116395 572668369 /nfs/dbraw/zinc/66/83/69/572668369.db2.gz INHIMBWAJSOOON-SVRRBLITSA-N 0 0 197.238 0.326 10 0 ACAERN CCC[C@@H](OC(N)=O)[C@@H](C)O 116170847 572668374 /nfs/dbraw/zinc/66/83/74/572668374.db2.gz UATPZKCJKTZEIT-PHDIDXHHSA-N 0 0 161.201 0.631 10 0 ACAERN Nc1c[nH]nc1-c1cccnn1 74341728 572668378 /nfs/dbraw/zinc/66/83/78/572668378.db2.gz VHJIGSUQYKXMAM-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1ncc(-c2cc[nH]c2)nn1 74341747 572668407 /nfs/dbraw/zinc/66/84/07/572668407.db2.gz FWSNCSVIPZOCIZ-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN C[C@@H]1C[C@@]2(CCCC[C@H]2O)C(=O)N1 252157560 572668443 /nfs/dbraw/zinc/66/84/43/572668443.db2.gz PIYOCJANRDCTMW-NQMVMOMDSA-N 0 0 183.251 0.816 10 0 ACAERN CC[C@@H]([NH3+])[C@@](C)(COC)CC(=O)[O-] 85117742 572668445 /nfs/dbraw/zinc/66/84/45/572668445.db2.gz BJEHTFSZALUMNU-VXNVDRBHSA-N 0 0 189.255 0.851 10 0 ACAERN CCON[C@@H]1CCCC[C@@H]1O 70267998 572673127 /nfs/dbraw/zinc/67/31/27/572673127.db2.gz DBAJLUOYHWGSJK-SFYZADRCSA-N 0 0 159.229 0.831 10 0 ACAERN CC[C@@](COC)(CC(=O)[O-])[C@@H](C)[NH3+] 85116327 572668489 /nfs/dbraw/zinc/66/84/89/572668489.db2.gz LYUKUAYYYOCWQW-APPZFPTMSA-N 0 0 189.255 0.851 10 0 ACAERN Cc1c[nH]nc1-c1n[nH]cc1N 74341069 572668504 /nfs/dbraw/zinc/66/85/04/572668504.db2.gz NXAJSKSONXPWKR-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN Cc1nc(N)nc2c1ccn2C 74341452 572668519 /nfs/dbraw/zinc/66/85/19/572668519.db2.gz QEDRZLLPXVYLBO-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN [NH3+][C@H]1CCSC[C@@H]1C(=O)[O-] 74341656 572668553 /nfs/dbraw/zinc/66/85/53/572668553.db2.gz ORSYVJDBRJDBML-WHFBIAKZSA-N 0 0 161.226 0.151 10 0 ACAERN Cc1cn2cc(C=O)n(C)c2n1 74341334 572668590 /nfs/dbraw/zinc/66/85/90/572668590.db2.gz OROPYDAMEDRIRR-UHFFFAOYSA-N 0 0 163.180 0.794 10 0 ACAERN O=Cc1ccn(-c2cn[nH]c2)n1 74341586 572668643 /nfs/dbraw/zinc/66/86/43/572668643.db2.gz PUIUUWWOSFOGFU-UHFFFAOYSA-N 0 0 162.152 0.408 10 0 ACAERN O=Cc1c[nH]c(-c2cc[nH]n2)n1 74341573 572668688 /nfs/dbraw/zinc/66/86/88/572668688.db2.gz QFZPMSDRVSCAFC-UHFFFAOYSA-N 0 0 162.152 0.612 10 0 ACAERN Cc1nn(-c2cn[nH]c2)cc1N 74341028 572668711 /nfs/dbraw/zinc/66/87/11/572668711.db2.gz GLYDFIDIUHFEQW-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN Cc1n[nH]cc1-c1n[nH]cc1N 74341057 572668794 /nfs/dbraw/zinc/66/87/94/572668794.db2.gz XDIQUNIHNWAAID-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN CO[C@H](C(N)=O)[C@@H](O)c1ccccc1 238390678 572668802 /nfs/dbraw/zinc/66/88/02/572668802.db2.gz LDSYIVZQJVEDBD-IUCAKERBSA-N 0 0 195.218 0.220 10 0 ACAERN O=Cc1ccn(-c2ncco2)n1 74341363 572668940 /nfs/dbraw/zinc/66/89/40/572668940.db2.gz AXIOADKYKZAQBT-UHFFFAOYSA-N 0 0 163.136 0.673 10 0 ACAERN COc1ccoc1[C@@H](N)CCO 238388134 572668864 /nfs/dbraw/zinc/66/88/64/572668864.db2.gz IEPUZYJCTFWYJH-LURJTMIESA-N 0 0 171.196 0.670 10 0 ACAERN COC[C@](CO)(C(C)C)[C@H](C)O 238391438 572668943 /nfs/dbraw/zinc/66/89/43/572668943.db2.gz TWMPKMKJWNNIFX-DTWKUNHWSA-N 0 0 176.256 0.648 10 0 ACAERN O=C(/C=C\C1CC1)OCCCO 308087455 572673133 /nfs/dbraw/zinc/67/31/33/572673133.db2.gz PVXSZCGXPBMPRG-PLNGDYQASA-N 0 0 170.208 0.878 10 0 ACAERN COC(=O)[C@@H](OC)[C@@H](C)C(C)=O 238389084 572669002 /nfs/dbraw/zinc/66/90/02/572669002.db2.gz KVTCPXBMRPWUQB-FSPLSTOPSA-N 0 0 174.196 0.400 10 0 ACAERN Nc1c[nH]c(Cn2ccnc2)n1 74341083 572669013 /nfs/dbraw/zinc/66/90/13/572669013.db2.gz UMULHAOTKLVKPX-UHFFFAOYSA-N 0 0 163.184 0.237 10 0 ACAERN CO[C@@H](O)c1ccccc1[C@H](O)OC 238388209 572669020 /nfs/dbraw/zinc/66/90/20/572669020.db2.gz GBCSYCROTMBYLV-NXEZZACHSA-N 0 0 198.218 0.961 10 0 ACAERN O=Cc1nccn1-c1cnco1 74341359 572669031 /nfs/dbraw/zinc/66/90/31/572669031.db2.gz SZJJRQCWTRTKRI-UHFFFAOYSA-N 0 0 163.136 0.673 10 0 ACAERN C[C@@H](CCO)C[NH2+]CCCC(=O)[O-] 85131556 572669054 /nfs/dbraw/zinc/66/90/54/572669054.db2.gz UKGSSZKDRBFCIZ-QMMMGPOBSA-N 0 0 189.255 0.459 10 0 ACAERN CONCCn1cccn1 70270822 572673146 /nfs/dbraw/zinc/67/31/46/572673146.db2.gz UNJIEYYNYBISPS-UHFFFAOYSA-N 0 0 141.174 0.034 10 0 ACAERN Nc1cnncc1-c1c[nH]cn1 74341723 572669123 /nfs/dbraw/zinc/66/91/23/572669123.db2.gz GWAWHXWZXFHWSC-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Cn1cc(-c2cc(N)c[nH]2)cn1 74341484 572669142 /nfs/dbraw/zinc/66/91/42/572669142.db2.gz XIEDSQDNMOOQPP-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN CONC[C@H](O)c1ccco1 70268405 572673152 /nfs/dbraw/zinc/67/31/52/572673152.db2.gz BOENWQUEPFIGER-LURJTMIESA-N 0 0 157.169 0.464 10 0 ACAERN Cn1ccc(-c2n[nH]cc2N)c1 74341458 572669194 /nfs/dbraw/zinc/66/91/94/572669194.db2.gz IFCWWBBJIHVWMD-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN COC(=O)[C@@H](OC)[C@H](C)C(C)=O 238391052 572669210 /nfs/dbraw/zinc/66/92/10/572669210.db2.gz KVTCPXBMRPWUQB-VDTYLAMSSA-N 0 0 174.196 0.400 10 0 ACAERN COc1ccc(COCNC=O)cc1 238397160 572673153 /nfs/dbraw/zinc/67/31/53/572673153.db2.gz GILQLVCNJRFHIQ-UHFFFAOYSA-N 0 0 195.218 0.915 10 0 ACAERN CO[C@H](C(=O)OC(C)(C)C)[C@@H](C)O 238389361 572669234 /nfs/dbraw/zinc/66/92/34/572669234.db2.gz BWXVEJKRSGCHFV-RQJHMYQMSA-N 0 0 190.239 0.724 10 0 ACAERN [NH3+][C@@H]1CCSC[C@H]1C(=O)[O-] 74341654 572669337 /nfs/dbraw/zinc/66/93/37/572669337.db2.gz ORSYVJDBRJDBML-RFZPGFLSSA-N 0 0 161.226 0.151 10 0 ACAERN Nc1cnn(-c2ccncc2)n1 74341744 572669341 /nfs/dbraw/zinc/66/93/41/572669341.db2.gz UDZBANZMDLGILN-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Cc1nc2cc(C=O)ccn2n1 74341757 572669443 /nfs/dbraw/zinc/66/94/43/572669443.db2.gz BHVJCZIHIRGJGO-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN COC[C@H](C)N(C)C(C)=O 70234653 572669445 /nfs/dbraw/zinc/66/94/45/572669445.db2.gz DUUBPSYKUOGDFY-LURJTMIESA-N 0 0 145.202 0.500 10 0 ACAERN Nc1cncnc1-c1cnoc1 74341564 572669463 /nfs/dbraw/zinc/66/94/63/572669463.db2.gz ILFQOXLZTPDLOE-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN C[C@@H]1C[C@@]2(CCC[C@H]2O)C(=O)N1 252203350 572669481 /nfs/dbraw/zinc/66/94/81/572669481.db2.gz WSBDYKCWPPGSQK-ZXFLCMHBSA-N 0 0 169.224 0.426 10 0 ACAERN Cc1ccnn1-c1[nH]cnc1N 74341099 572669493 /nfs/dbraw/zinc/66/94/93/572669493.db2.gz MQDULYSIUCKSRB-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN [NH3+][C@@H]1CCSC[C@@H]1C(=O)[O-] 74341652 572669522 /nfs/dbraw/zinc/66/95/22/572669522.db2.gz ORSYVJDBRJDBML-CRCLSJGQSA-N 0 0 161.226 0.151 10 0 ACAERN Cn1cccc1-n1ncc(N)n1 74341103 572669574 /nfs/dbraw/zinc/66/95/74/572669574.db2.gz AFZIDVNMBXWPQI-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN [NH3+][C@H]1CCCS[C@H]1C(=O)[O-] 74341636 572669646 /nfs/dbraw/zinc/66/96/46/572669646.db2.gz RAGFYRHUVWLSPT-CRCLSJGQSA-N 0 0 161.226 0.294 10 0 ACAERN c1c[nH]c(CNc2cc[nH]n2)n1 74340975 572669663 /nfs/dbraw/zinc/66/96/63/572669663.db2.gz OUVLTOXAICVCJW-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN Cn1ccc(-n2cc(N)cn2)n1 74341015 572669720 /nfs/dbraw/zinc/66/97/20/572669720.db2.gz QYKJCAXCPWWUSS-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN Nc1ncc(-n2cccc2)cn1 74341890 572669734 /nfs/dbraw/zinc/66/97/34/572669734.db2.gz GBBPWLNRMRHUIQ-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN CCONC[C@H]1CCOC1 70268420 572673182 /nfs/dbraw/zinc/67/31/82/572673182.db2.gz DXBXTYWVRYWORD-SSDOTTSWSA-N 0 0 145.202 0.564 10 0 ACAERN CO[C@H](C(N)=O)[C@H](O)c1ccccc1 238392035 572669814 /nfs/dbraw/zinc/66/98/14/572669814.db2.gz LDSYIVZQJVEDBD-BDAKNGLRSA-N 0 0 195.218 0.220 10 0 ACAERN Cc1n[nH]cc1-n1cnc(N)c1 74341067 572669823 /nfs/dbraw/zinc/66/98/23/572669823.db2.gz VMUMMOOBZKDSGE-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN O=C(CO)OCCc1nccs1 308088850 572669834 /nfs/dbraw/zinc/66/98/34/572669834.db2.gz RGVZYPWIISGRSI-UHFFFAOYSA-N 0 0 187.220 0.221 10 0 ACAERN C[C@H]1OCc2c1c(=O)[nH]c1ccnn21 405833251 572669849 /nfs/dbraw/zinc/66/98/49/572669849.db2.gz GGJLRVUZPUMUIL-RXMQYKEDSA-N 0 0 191.190 0.614 10 0 ACAERN CO[C@@H](c1ccccc1)C(CO)CO 238391665 572669850 /nfs/dbraw/zinc/66/98/50/572669850.db2.gz OLYAZZPRLGZROG-NSHDSACASA-N 0 0 196.246 0.975 10 0 ACAERN C[C@@H](CCO)CNc1ncns1 85132564 572669863 /nfs/dbraw/zinc/66/98/63/572669863.db2.gz XERQDAPUMMDMLG-LURJTMIESA-N 0 0 187.268 0.969 10 0 ACAERN CO[C@H](c1ccco1)[C@H]([NH3+])CO 238391606 572669887 /nfs/dbraw/zinc/66/98/87/572669887.db2.gz HWYNHJPKNVGAAP-SVRRBLITSA-N 0 0 171.196 0.287 10 0 ACAERN Cc1cc(-n2cnc(N)c2)[nH]n1 74341059 572669906 /nfs/dbraw/zinc/66/99/06/572669906.db2.gz RLTWOYMPPNRYQN-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN O=Cc1nccn1-c1ncco1 74341361 572669919 /nfs/dbraw/zinc/66/99/19/572669919.db2.gz ZDYPIDUFNAHXJG-UHFFFAOYSA-N 0 0 163.136 0.673 10 0 ACAERN C[C@H](CCO)CNc1ncns1 85132566 572669925 /nfs/dbraw/zinc/66/99/25/572669925.db2.gz XERQDAPUMMDMLG-ZCFIWIBFSA-N 0 0 187.268 0.969 10 0 ACAERN CCCC(=O)NOCC 70268094 572673203 /nfs/dbraw/zinc/67/32/03/572673203.db2.gz XTHWDONXXZOZNK-UHFFFAOYSA-N 0 0 131.175 0.854 10 0 ACAERN CC[C@H]([NH2+]C[C@@H](C)CCO)C(=O)[O-] 85131379 572669950 /nfs/dbraw/zinc/66/99/50/572669950.db2.gz XLZSPYVGELJOPG-YUMQZZPRSA-N 0 0 189.255 0.458 10 0 ACAERN Nc1ncc(-n2ccnc2)cn1 74341736 572669968 /nfs/dbraw/zinc/66/99/68/572669968.db2.gz XSPXABTZELJFDK-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Cn1cncc1-c1cc(N)c[nH]1 74341486 572670023 /nfs/dbraw/zinc/67/00/23/572670023.db2.gz UPQMCXKHXVETLX-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN C[C@@H]1COc2c(cnn2C)N1 74343134 572673210 /nfs/dbraw/zinc/67/32/10/572673210.db2.gz RNVPMLYOMKBSLN-RXMQYKEDSA-N 0 0 153.185 0.613 10 0 ACAERN Nc1cnoc1-c1nccnn1 74341350 572670067 /nfs/dbraw/zinc/67/00/67/572670067.db2.gz DSYNZQKOACCDMU-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN Nc1nc(C=O)c2c(n1)CCC2 74341145 572670078 /nfs/dbraw/zinc/67/00/78/572670078.db2.gz IMOVOEYSJPDOQB-UHFFFAOYSA-N 0 0 163.180 0.360 10 0 ACAERN COC[C@H]1CC[C@H](C(=O)OC)C[NH2+]1 116181998 572670099 /nfs/dbraw/zinc/67/00/99/572670099.db2.gz FIWCNSVGQQBISP-JGVFFNPUSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@@H](C1CCC1)N(O)C(N)=O 74342138 572670105 /nfs/dbraw/zinc/67/01/05/572670105.db2.gz UNJCROOLTLLMJD-YFKPBYRVSA-N 0 0 158.201 0.945 10 0 ACAERN [NH3+][C@@H]1CSCC[C@H]1C(=O)[O-] 74341647 572670113 /nfs/dbraw/zinc/67/01/13/572670113.db2.gz PYXGFNHWMZGEHZ-RFZPGFLSSA-N 0 0 161.226 0.151 10 0 ACAERN O=Cc1c[nH]c(-n2cnnc2)c1 74341588 572670117 /nfs/dbraw/zinc/67/01/17/572670117.db2.gz GGNBMHNFEFDIMS-UHFFFAOYSA-N 0 0 162.152 0.408 10 0 ACAERN NC1=CN=C2C(=O)CC=CN2C1 74341214 572670131 /nfs/dbraw/zinc/67/01/31/572670131.db2.gz NMXGEYYPRFZMDZ-UHFFFAOYSA-N 0 0 163.180 0.470 10 0 ACAERN COC(=O)[C@@H](OC)[C@H](O)C(C)(C)C 238391730 572670132 /nfs/dbraw/zinc/67/01/32/572670132.db2.gz IVMCUULXUNEHPK-BQBZGAKWSA-N 0 0 190.239 0.581 10 0 ACAERN CON[C@H]1CCCC[C@@H]1O 70268004 572673219 /nfs/dbraw/zinc/67/32/19/572673219.db2.gz ZZDHMXZFZHPAJL-BQBZGAKWSA-N 0 0 145.202 0.441 10 0 ACAERN COc1ccccc1[C@H](OC)C(N)=O 238391821 572670219 /nfs/dbraw/zinc/67/02/19/572670219.db2.gz BPTFJUROSGCZSS-VIFPVBQESA-N 0 0 195.218 0.868 10 0 ACAERN Nc1cnoc1-c1cnccn1 74341575 572670221 /nfs/dbraw/zinc/67/02/21/572670221.db2.gz WXGXHVVGNGXVKW-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1ncncc1-n1cccc1 74341893 572670272 /nfs/dbraw/zinc/67/02/72/572670272.db2.gz NGVQJTBKEQXWTK-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cnoc1-c1cccnn1 74341577 572670282 /nfs/dbraw/zinc/67/02/82/572670282.db2.gz IICQLDXHHJEITP-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN CO[C@H](C(C)C)[C@@H](C(=O)[O-])[NH+](C)C 238391591 572670293 /nfs/dbraw/zinc/67/02/93/572670293.db2.gz ZZIUJDKLLUTLGE-JGVFFNPUSA-N 0 0 189.255 0.672 10 0 ACAERN CO[C@H](c1ccccc1)[C@H]([NH3+])CO 238391596 572670338 /nfs/dbraw/zinc/67/03/38/572670338.db2.gz LTUFDJZQDYKCPE-NXEZZACHSA-N 0 0 181.235 0.694 10 0 ACAERN CC(C)OCCn1nncc1N 713451964 572670365 /nfs/dbraw/zinc/67/03/65/572670365.db2.gz AHRQDPPYDAWALX-UHFFFAOYSA-N 0 0 170.216 0.285 10 0 ACAERN Nc1cnoc1-c1cncnc1 74341582 572670397 /nfs/dbraw/zinc/67/03/97/572670397.db2.gz JPVUEROHBLSHKH-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1cncnc1-c1cc[nH]n1 74341731 572670400 /nfs/dbraw/zinc/67/04/00/572670400.db2.gz JMIZQTNAKKIILL-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Cn1cnc(-c2cn[nH]c2)c1N 74341000 572670422 /nfs/dbraw/zinc/67/04/22/572670422.db2.gz PLNNNVNHAADDLC-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN CONC(=O)[C@H]1C[C@H]1C 70268163 572673232 /nfs/dbraw/zinc/67/32/32/572673232.db2.gz UAIWGRQHMPPLLO-UHNVWZDZSA-N 0 0 129.159 0.320 10 0 ACAERN O=Cc1c[nH]c(-c2cocn2)n1 74341354 572670430 /nfs/dbraw/zinc/67/04/30/572670430.db2.gz CRKAUHIJWJRMHS-UHFFFAOYSA-N 0 0 163.136 0.877 10 0 ACAERN Cc1nn(C)c2nc(N)ncc12 74341053 572670446 /nfs/dbraw/zinc/67/04/46/572670446.db2.gz GRJYWPXYNNBTTB-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN C[C@H](CCO)C[NH2+]CCCC(=O)[O-] 85131558 572670450 /nfs/dbraw/zinc/67/04/50/572670450.db2.gz UKGSSZKDRBFCIZ-MRVPVSSYSA-N 0 0 189.255 0.459 10 0 ACAERN Nc1ccc2c(n1)OCCC2=O 74340663 572670480 /nfs/dbraw/zinc/67/04/80/572670480.db2.gz YOGFXNVUHZXOEB-UHFFFAOYSA-N 0 0 164.164 0.629 10 0 ACAERN Cn1nnc(C[C@H](O)CC2CCC2)n1 236142904 572670484 /nfs/dbraw/zinc/67/04/84/572670484.db2.gz ADJGCNYQVSFTFW-MRVPVSSYSA-N 0 0 196.254 0.304 10 0 ACAERN CO[C@H](C)C1=NC(=O)CN1C 234781862 572673238 /nfs/dbraw/zinc/67/32/38/572673238.db2.gz GXTFKTGSMCGKHK-RXMQYKEDSA-N 0 0 156.185 0.833 10 0 ACAERN O=Cc1cncn1-c1cc[nH]n1 74341566 572670519 /nfs/dbraw/zinc/67/05/19/572670519.db2.gz VJLRDFIBRJQQDE-UHFFFAOYSA-N 0 0 162.152 0.408 10 0 ACAERN Nc1cnncc1-c1ncc[nH]1 74341721 572670533 /nfs/dbraw/zinc/67/05/33/572670533.db2.gz MGXYYCZUCUAEGO-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN COC[C@@H]1CC[C@H](C(=O)OC)C[NH2+]1 116181996 572670578 /nfs/dbraw/zinc/67/05/78/572670578.db2.gz FIWCNSVGQQBISP-YUMQZZPRSA-N 0 0 187.239 0.174 10 0 ACAERN Nc1ocnc1-c1nccnn1 74341346 572670579 /nfs/dbraw/zinc/67/05/79/572670579.db2.gz UAKIFGPKDRXEHI-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN C[C@@H]1OCc2c1c(=O)nc1nc[nH]n21 405891103 572670601 /nfs/dbraw/zinc/67/06/01/572670601.db2.gz XVAQFXJLHCCQFH-BYPYZUCNSA-N 0 0 192.178 0.009 10 0 ACAERN O[C@@H]1CCc2snnc2C1 74342525 572673246 /nfs/dbraw/zinc/67/32/46/572673246.db2.gz HMJSSFJEPKMBKS-SCSAIBSYSA-N 0 0 156.210 0.388 10 0 ACAERN Cc1nc(C[C@@H]2CC[C@@H](O)C2)n(C)n1 689749885 572670605 /nfs/dbraw/zinc/67/06/05/572670605.db2.gz AXYWCNMHCQGIHM-RKDXNWHRSA-N 0 0 195.266 0.827 10 0 ACAERN Nn1cnc(-c2cccnc2)c1 74341880 572670612 /nfs/dbraw/zinc/67/06/12/572670612.db2.gz QVHJQFWXEIKJKJ-UHFFFAOYSA-N 0 0 160.180 0.659 10 0 ACAERN CC(=O)[C@H](C)c1nc(N)no1 74342766 572673248 /nfs/dbraw/zinc/67/32/48/572673248.db2.gz OOIQLFXAAHIYRB-VKHMYHEASA-N 0 0 155.157 0.344 10 0 ACAERN [NH3+][C@H]1CSCC[C@@H]1C(=O)[O-] 74341648 572670643 /nfs/dbraw/zinc/67/06/43/572670643.db2.gz PYXGFNHWMZGEHZ-WHFBIAKZSA-N 0 0 161.226 0.151 10 0 ACAERN CC[C@@H]([NH2+]C[C@@H](C)CCO)C(=O)[O-] 85131381 572670650 /nfs/dbraw/zinc/67/06/50/572670650.db2.gz XLZSPYVGELJOPG-JGVFFNPUSA-N 0 0 189.255 0.458 10 0 ACAERN Cn1cc(N)c(-c2cc[nH]n2)n1 74340997 572670655 /nfs/dbraw/zinc/67/06/55/572670655.db2.gz DSXWBPLMKNFKBD-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN C[C@@H]1OCC[C@H]1CN1C(=O)C=CC1=O 235294084 572670665 /nfs/dbraw/zinc/67/06/65/572670665.db2.gz LCHANKKOWGWKFY-YUMQZZPRSA-N 0 0 195.218 0.336 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cn(C)cn1 235295928 572670686 /nfs/dbraw/zinc/67/06/86/572670686.db2.gz KHGBTVOPWGAGPF-SVRRBLITSA-N 0 0 152.197 0.648 10 0 ACAERN O=C([O-])C[NH2+]C[C@H]1CCCCS1 87685331 572673250 /nfs/dbraw/zinc/67/32/50/572673250.db2.gz GNWFZIHVEUGAQM-SSDOTTSWSA-N 0 0 189.280 0.946 10 0 ACAERN C[C@@H]1NC(=O)N[C@@H]1/C=C\CCCO 308089032 572670704 /nfs/dbraw/zinc/67/07/04/572670704.db2.gz RJCUZFACEQDLBP-CDGHSHMBSA-N 0 0 184.239 0.385 10 0 ACAERN C[C@@H]1NCC(=O)N1CC1(C2CC2)CC1 235295829 572670751 /nfs/dbraw/zinc/67/07/51/572670751.db2.gz VBTHBQVZTKPSDK-MRVPVSSYSA-N 0 0 194.278 0.954 10 0 ACAERN Nc1nc(C=O)cc(C2CC2)n1 74341189 572670754 /nfs/dbraw/zinc/67/07/54/572670754.db2.gz NZMUVYJAVQUVJP-UHFFFAOYSA-N 0 0 163.180 0.749 10 0 ACAERN Cc1cc2nc(CN)oc2cn1 74341209 572670780 /nfs/dbraw/zinc/67/07/80/572670780.db2.gz HPJCSIYFRZVYOD-UHFFFAOYSA-N 0 0 163.180 0.990 10 0 ACAERN C[C@@H]1NCC(=O)N1CC[C@@H]1CCOC1 235296111 572670810 /nfs/dbraw/zinc/67/08/10/572670810.db2.gz OSUQVGHDJOSELH-RKDXNWHRSA-N 0 0 198.266 0.191 10 0 ACAERN CONC(=O)C1CCCC1 70268158 572673257 /nfs/dbraw/zinc/67/32/57/572673257.db2.gz AMXNRSZDHZAADD-UHFFFAOYSA-N 0 0 143.186 0.854 10 0 ACAERN Cc1cc(-c2n[nH]cc2N)n[nH]1 74341072 572670823 /nfs/dbraw/zinc/67/08/23/572670823.db2.gz AHINGCCBOKOSGC-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](O)Cc1cn(C)nn1 235294224 572670884 /nfs/dbraw/zinc/67/08/84/572670884.db2.gz DAJSEADHPZCCDA-VDAHYXPESA-N 0 0 181.239 0.375 10 0 ACAERN CC[C@@H]([NH2+]C[C@H](C)CCO)C(=O)[O-] 85131385 572670951 /nfs/dbraw/zinc/67/09/51/572670951.db2.gz XLZSPYVGELJOPG-HTQZYQBOSA-N 0 0 189.255 0.458 10 0 ACAERN CCON[C@H]1CCCC[C@@H]1O 70267999 572673267 /nfs/dbraw/zinc/67/32/67/572673267.db2.gz DBAJLUOYHWGSJK-YUMQZZPRSA-N 0 0 159.229 0.831 10 0 ACAERN CC[C@@H](N)C(=O)c1cnco1 74342966 572673268 /nfs/dbraw/zinc/67/32/68/572673268.db2.gz CSFXOYWHIHAQDU-RXMQYKEDSA-N 0 0 154.169 0.595 10 0 ACAERN [NH3+][C@H]1CSCC[C@H]1C(=O)[O-] 74341644 572670967 /nfs/dbraw/zinc/67/09/67/572670967.db2.gz PYXGFNHWMZGEHZ-UHNVWZDZSA-N 0 0 161.226 0.151 10 0 ACAERN C[C@@H]1OCc2c1c(=O)[nH]c1ccnn21 405833257 572670971 /nfs/dbraw/zinc/67/09/71/572670971.db2.gz GGJLRVUZPUMUIL-YFKPBYRVSA-N 0 0 191.190 0.614 10 0 ACAERN COC(=O)c1ccc([C@H](O)CO)o1 238400944 572670990 /nfs/dbraw/zinc/67/09/90/572670990.db2.gz GEUPJJDSYXTUBV-RXMQYKEDSA-N 0 0 186.163 0.092 10 0 ACAERN C[C@H]1COc2c(cnn2C)N1 74343135 572671456 /nfs/dbraw/zinc/67/14/56/572671456.db2.gz RNVPMLYOMKBSLN-YFKPBYRVSA-N 0 0 153.185 0.613 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Cc1cn(C)nn1 235293947 572671068 /nfs/dbraw/zinc/67/10/68/572671068.db2.gz FSJFIKDKHAYWCB-SVRRBLITSA-N 0 0 179.223 0.583 10 0 ACAERN CNc1cncc(C(=O)NC2CC2)n1 234527316 572671074 /nfs/dbraw/zinc/67/10/74/572671074.db2.gz VMNZDMAMGYHUMK-UHFFFAOYSA-N 0 0 192.222 0.411 10 0 ACAERN C[C@@H]1NC(=O)N[C@H]1/C=C\CCCO 308089030 572671086 /nfs/dbraw/zinc/67/10/86/572671086.db2.gz RJCUZFACEQDLBP-AEDVTNKESA-N 0 0 184.239 0.385 10 0 ACAERN Cc1nc(C[C@H]2CC[C@@H](O)C2)n(C)n1 689749879 572671115 /nfs/dbraw/zinc/67/11/15/572671115.db2.gz AXYWCNMHCQGIHM-DTWKUNHWSA-N 0 0 195.266 0.827 10 0 ACAERN Cc1nc(C[C@H]2CC[C@H](O)C2)n(C)n1 689749881 572671212 /nfs/dbraw/zinc/67/12/12/572671212.db2.gz AXYWCNMHCQGIHM-IUCAKERBSA-N 0 0 195.266 0.827 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1ccn(C)c(=O)c1 235295784 572671230 /nfs/dbraw/zinc/67/12/30/572671230.db2.gz REWAWNMGGMGQPV-XCBNKYQSSA-N 0 0 179.219 0.613 10 0 ACAERN COC[C@H]1CC[C@@H](C(=O)OC)C[NH2+]1 116182001 572671265 /nfs/dbraw/zinc/67/12/65/572671265.db2.gz FIWCNSVGQQBISP-HTQZYQBOSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cncn1C 235296007 572671286 /nfs/dbraw/zinc/67/12/86/572671286.db2.gz VHMFYXFREONBAB-SVRRBLITSA-N 0 0 152.197 0.648 10 0 ACAERN COC(=O)/C=C1\NC(=O)[C@H](C)[C@@H]1C 308089104 572671318 /nfs/dbraw/zinc/67/13/18/572671318.db2.gz RNYNDTLNWRFWSQ-CFDJTYOJSA-N 0 0 183.207 0.445 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cncc(N)n1 235295775 572671353 /nfs/dbraw/zinc/67/13/53/572671353.db2.gz UNKCJBHKYAEESU-RITPCOANSA-N 0 0 192.222 0.197 10 0 ACAERN C/C=C\CCNC(=O)C(=O)OCC 308089201 572671374 /nfs/dbraw/zinc/67/13/74/572671374.db2.gz ODSGELSGFAHTRJ-HYXAFXHYSA-N 0 0 185.223 0.632 10 0 ACAERN Cc1nc(C[C@@H]2CC[C@H](O)C2)n(C)n1 689749877 572671380 /nfs/dbraw/zinc/67/13/80/572671380.db2.gz AXYWCNMHCQGIHM-BDAKNGLRSA-N 0 0 195.266 0.827 10 0 ACAERN C[C@@H](C[C@H](C)OCO)OCO 238397157 572671384 /nfs/dbraw/zinc/67/13/84/572671384.db2.gz CZTHYPYOFHLNHQ-BQBZGAKWSA-N 0 0 164.201 0.086 10 0 ACAERN CC[C@H]([NH2+]C[C@H](C)CCO)C(=O)[O-] 85131383 572671677 /nfs/dbraw/zinc/67/16/77/572671677.db2.gz XLZSPYVGELJOPG-SFYZADRCSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@@H](O)C[C@@](O)(CO)C(F)(F)F 238397923 572671437 /nfs/dbraw/zinc/67/14/37/572671437.db2.gz MKBLIFUBEPONNO-RFZPGFLSSA-N 0 0 188.145 0.043 10 0 ACAERN CC[C@H](N)c1nonc1OC 74342367 572671438 /nfs/dbraw/zinc/67/14/38/572671438.db2.gz XNBLIEIMWOEOEY-BYPYZUCNSA-N 0 0 157.173 0.488 10 0 ACAERN O=C([O-])C[NH2+]C[C@@H]1CCCCS1 87685329 572671444 /nfs/dbraw/zinc/67/14/44/572671444.db2.gz GNWFZIHVEUGAQM-ZETCQYMHSA-N 0 0 189.280 0.946 10 0 ACAERN CCCn1c(N)c(C)[nH]c1=O 74342705 572671464 /nfs/dbraw/zinc/67/14/64/572671464.db2.gz KWIQVHHIMFVCGT-UHFFFAOYSA-N 0 0 155.201 0.889 10 0 ACAERN CO[C@@H]1C[C@H](N2CCNC2=O)C1(C)C 234780608 572671696 /nfs/dbraw/zinc/67/16/96/572671696.db2.gz CWJLYSUJYMGMSB-JGVFFNPUSA-N 0 0 198.266 0.825 10 0 ACAERN C[C@@H](C[C@H](O)C(C)(C)O)C(C)(C)O 238398431 572671715 /nfs/dbraw/zinc/67/17/15/572671715.db2.gz FVMCNMKNHLEXPY-YUMQZZPRSA-N 0 0 190.283 0.915 10 0 ACAERN Cc1c(C[NH3+])c[nH]c1C(=O)[O-] 74342952 572671753 /nfs/dbraw/zinc/67/17/53/572671753.db2.gz RHXDFHJGBDPLKL-UHFFFAOYSA-N 0 0 154.169 0.480 10 0 ACAERN COCC(=O)CCC(OC)OC 238398085 572671778 /nfs/dbraw/zinc/67/17/78/572671778.db2.gz FZYZGGNXMMHNJO-UHFFFAOYSA-N 0 0 176.212 0.601 10 0 ACAERN C[C@@H](O)C[C@](O)(CO)C(F)(F)F 238400994 572671821 /nfs/dbraw/zinc/67/18/21/572671821.db2.gz MKBLIFUBEPONNO-UHNVWZDZSA-N 0 0 188.145 0.043 10 0 ACAERN CON[C@H]1CCCC[C@H]1O 70268006 572671856 /nfs/dbraw/zinc/67/18/56/572671856.db2.gz ZZDHMXZFZHPAJL-NKWVEPMBSA-N 0 0 145.202 0.441 10 0 ACAERN CCONCC(=O)OCC 70273919 572671887 /nfs/dbraw/zinc/67/18/87/572671887.db2.gz VWYVAKGGHGGAIE-UHFFFAOYSA-N 0 0 147.174 0.091 10 0 ACAERN CCON[C@H](C)C(=O)OC 70267933 572671913 /nfs/dbraw/zinc/67/19/13/572671913.db2.gz OQKKXINWKDTWEU-RXMQYKEDSA-N 0 0 147.174 0.089 10 0 ACAERN CONCC(=O)OC(C)C 70267939 572671929 /nfs/dbraw/zinc/67/19/29/572671929.db2.gz YRJLFNSFVFZUDO-UHFFFAOYSA-N 0 0 147.174 0.089 10 0 ACAERN CCOC(=O)CCNOC 70267911 572671944 /nfs/dbraw/zinc/67/19/44/572671944.db2.gz PABUICXWVJQOCY-UHFFFAOYSA-N 0 0 147.174 0.091 10 0 ACAERN CN1CC2(CC(=O)CCO2)C1 74342739 572671955 /nfs/dbraw/zinc/67/19/55/572671955.db2.gz UPRFIRQLHLYWGQ-UHFFFAOYSA-N 0 0 155.197 0.050 10 0 ACAERN CCON[C@H]1CCCC[C@H]1O 70268001 572672047 /nfs/dbraw/zinc/67/20/47/572672047.db2.gz DBAJLUOYHWGSJK-JGVFFNPUSA-N 0 0 159.229 0.831 10 0 ACAERN COC(=O)/C=C/[C@@H](CCCO)OC 238401039 572672074 /nfs/dbraw/zinc/67/20/74/572672074.db2.gz XQVVOJUBBJUSEV-HQZHTGGTSA-N 0 0 188.223 0.503 10 0 ACAERN CONC(=O)CC1CC1 70268369 572672106 /nfs/dbraw/zinc/67/21/06/572672106.db2.gz YHSANDFBKDDDTI-UHFFFAOYSA-N 0 0 129.159 0.464 10 0 ACAERN CC(=O)OC/C=C/C[C@@H](C)O 238401453 572672121 /nfs/dbraw/zinc/67/21/21/572672121.db2.gz DOXFDZOPKDZMRH-KGGZQZJCSA-N 0 0 158.197 0.877 10 0 ACAERN CCCCOCCNOC 70268924 572672122 /nfs/dbraw/zinc/67/21/22/572672122.db2.gz JOWSCNJZZKYDMU-UHFFFAOYSA-N 0 0 147.218 0.954 10 0 ACAERN C[C@H](NOCc1ccccc1)C(N)=O 70267918 572672129 /nfs/dbraw/zinc/67/21/29/572672129.db2.gz PFORFDRWMVSAMW-QMMMGPOBSA-N 0 0 194.234 0.582 10 0 ACAERN COC[C@H](N)c1ocnc1C 74342569 572672133 /nfs/dbraw/zinc/67/21/33/572672133.db2.gz MBNVGBHAQZGKTB-LURJTMIESA-N 0 0 156.185 0.629 10 0 ACAERN C[C@@H]1N=C(C(C)(C)C)NC1=O 235290601 572672140 /nfs/dbraw/zinc/67/21/40/572672140.db2.gz LOFJRLBASWQUEM-YFKPBYRVSA-N 0 0 154.213 0.949 10 0 ACAERN COC(=O)[C@@H](N)CCCCF 117401736 572672158 /nfs/dbraw/zinc/67/21/58/572672158.db2.gz IBVOHMHALRSVKB-LURJTMIESA-N 0 0 163.192 0.627 10 0 ACAERN CC(=O)[C@@H](N)Cc1cnco1 74342971 572672167 /nfs/dbraw/zinc/67/21/67/572672167.db2.gz CXGXILHXHWKSQG-ZETCQYMHSA-N 0 0 154.169 0.133 10 0 ACAERN COC(=O)NC/C=C/[C@@H](C)OC 238396801 572672185 /nfs/dbraw/zinc/67/21/85/572672185.db2.gz WFYKEXWCLCMLMZ-SMMXGFFBSA-N 0 0 173.212 0.934 10 0 ACAERN CCOCCNOCC 70274196 572672199 /nfs/dbraw/zinc/67/21/99/572672199.db2.gz KKFCWYRADNJXMU-UHFFFAOYSA-N 0 0 133.191 0.564 10 0 ACAERN CC(C)c1[nH]c(=O)ncc1N 74343139 572672204 /nfs/dbraw/zinc/67/22/04/572672204.db2.gz PLSPLAXSMCBPPL-UHFFFAOYSA-N 0 0 153.185 0.476 10 0 ACAERN CC(=O)Cc1nc(N)cs1 74342532 572672218 /nfs/dbraw/zinc/67/22/18/572672218.db2.gz RCDVVYLGJQGPQB-UHFFFAOYSA-N 0 0 156.210 0.857 10 0 ACAERN CONC(=O)[C@H]1C[C@@H]1C 70268164 572672331 /nfs/dbraw/zinc/67/23/31/572672331.db2.gz UAIWGRQHMPPLLO-WHFBIAKZSA-N 0 0 129.159 0.320 10 0 ACAERN COC(=O)Cc1ncc(C=O)cn1 238400814 572672436 /nfs/dbraw/zinc/67/24/36/572672436.db2.gz CARYHPXHYPGHEJ-UHFFFAOYSA-N 0 0 180.163 0.005 10 0 ACAERN CCCCC(=O)NOC 70268153 572672466 /nfs/dbraw/zinc/67/24/66/572672466.db2.gz CVLHXQZTAUYHHP-UHFFFAOYSA-N 0 0 131.175 0.854 10 0 ACAERN COCCCNOC 70268581 572672492 /nfs/dbraw/zinc/67/24/92/572672492.db2.gz GAGIVUFBTCTLAY-UHFFFAOYSA-N 0 0 119.164 0.174 10 0 ACAERN CO[C@H](CCO)C(C)(OC)OC 238401272 572672502 /nfs/dbraw/zinc/67/25/02/572672502.db2.gz YJHZVFZNMVWMGS-SSDOTTSWSA-N 0 0 178.228 0.393 10 0 ACAERN CONCc1ncc(Cl)n1C 70267768 572672512 /nfs/dbraw/zinc/67/25/12/572672512.db2.gz KPPJEEZXVKJOAU-UHFFFAOYSA-N 0 0 175.619 0.725 10 0 ACAERN CCn1c(C=O)c(C)[nH]c1=O 74342973 572672568 /nfs/dbraw/zinc/67/25/68/572672568.db2.gz WZANLWAAZIAXAG-UHFFFAOYSA-N 0 0 154.169 0.317 10 0 ACAERN C[C@H](CCO)CNc1nncs1 85132482 572672573 /nfs/dbraw/zinc/67/25/73/572672573.db2.gz IIIGAXLFHYPBQH-ZCFIWIBFSA-N 0 0 187.268 0.969 10 0 ACAERN CCONCCC(=O)OC 70267687 572672582 /nfs/dbraw/zinc/67/25/82/572672582.db2.gz ORSGKCIZGDXJPS-UHFFFAOYSA-N 0 0 147.174 0.091 10 0 ACAERN CONCCOC(C)C 70267771 572672602 /nfs/dbraw/zinc/67/26/02/572672602.db2.gz LEHYEWPMGNOZSV-UHFFFAOYSA-N 0 0 133.191 0.562 10 0 ACAERN C[C@@H](CC(N)=O)CC(C)(C)C(N)=O 238397410 572672673 /nfs/dbraw/zinc/67/26/73/572672673.db2.gz OZRVQZJBQVRKGV-LURJTMIESA-N 0 0 186.255 0.400 10 0 ACAERN CON[C@@H]1CCCC[C@H]1O 70268005 572672715 /nfs/dbraw/zinc/67/27/15/572672715.db2.gz ZZDHMXZFZHPAJL-RNFRBKRXSA-N 0 0 145.202 0.441 10 0 ACAERN CCONC(=O)c1cc(C)no1 70268056 572672728 /nfs/dbraw/zinc/67/27/28/572672728.db2.gz GCFNJCOCSRMYPB-UHFFFAOYSA-N 0 0 170.168 0.664 10 0 ACAERN CCONCCOC(C)C 70267603 572672781 /nfs/dbraw/zinc/67/27/81/572672781.db2.gz CNHFYMNNLRYAGA-UHFFFAOYSA-N 0 0 147.218 0.953 10 0 ACAERN CCONC(=O)CCC(=O)OCC 70267287 572672862 /nfs/dbraw/zinc/67/28/62/572672862.db2.gz BQCDRFWFMPKEEM-UHFFFAOYSA-N 0 0 189.211 0.397 10 0 ACAERN CON[C@H]1CCC[C@@H]1O 70267986 572673044 /nfs/dbraw/zinc/67/30/44/572673044.db2.gz BXEKSZBGSWAMLN-WDSKDSINSA-N 0 0 131.175 0.051 10 0 ACAERN [NH3+]C[C@@H]1Cc2o[n-]c(=O)c2C1 74342979 572672867 /nfs/dbraw/zinc/67/28/67/572672867.db2.gz GGZCKTVFLTZZEK-BYPYZUCNSA-N 0 0 154.169 0.054 10 0 ACAERN C[C@@H](CCO)CNc1nncs1 85132480 572672881 /nfs/dbraw/zinc/67/28/81/572672881.db2.gz IIIGAXLFHYPBQH-LURJTMIESA-N 0 0 187.268 0.969 10 0 ACAERN CCONC(=O)C1CCC1 70268098 572672888 /nfs/dbraw/zinc/67/28/88/572672888.db2.gz FGJSPXIHTGNABI-UHFFFAOYSA-N 0 0 143.186 0.854 10 0 ACAERN COC(=O)Cc1cncc(C(C)=O)c1 238398455 572672898 /nfs/dbraw/zinc/67/28/98/572672898.db2.gz KIYOUPHWRCDDAK-UHFFFAOYSA-N 0 0 193.202 1.000 10 0 ACAERN CONCCc1ccccn1 70267736 572672979 /nfs/dbraw/zinc/67/29/79/572672979.db2.gz MCWLJFORSSRDLB-UHFFFAOYSA-N 0 0 152.197 0.775 10 0 ACAERN [NH3+][C@@H]1CCc2c(o[n-]c2=O)C1 74342977 572672997 /nfs/dbraw/zinc/67/29/97/572672997.db2.gz KPHUGFUNNFDNJP-SCSAIBSYSA-N 0 0 154.169 0.196 10 0 ACAERN CONCC(=O)Nc1ccc(F)cc1 70267448 572673010 /nfs/dbraw/zinc/67/30/10/572673010.db2.gz TYUSYPBKZWXDPS-UHFFFAOYSA-N 0 0 198.197 0.915 10 0 ACAERN CCONC(=O)C1CC1 70275208 572673289 /nfs/dbraw/zinc/67/32/89/572673289.db2.gz RFHBMUNTUZFFNS-UHFFFAOYSA-N 0 0 129.159 0.464 10 0 ACAERN CC(=O)[C@@H](C)c1nc(N)no1 74342765 572673307 /nfs/dbraw/zinc/67/33/07/572673307.db2.gz OOIQLFXAAHIYRB-GSVOUGTGSA-N 0 0 155.157 0.344 10 0 ACAERN Cn1nnc(CCC(=O)C(C)(C)C)n1 236149721 572673853 /nfs/dbraw/zinc/67/38/53/572673853.db2.gz LGNRXQGPSUQVIH-UHFFFAOYSA-N 0 0 196.254 0.758 10 0 ACAERN CCON[C@@H]1CCC[C@@H]1O 70267981 572673321 /nfs/dbraw/zinc/67/33/21/572673321.db2.gz ATIILGQVXCEIQD-RQJHMYQMSA-N 0 0 145.202 0.441 10 0 ACAERN CONCCOCC(F)(F)F 70269194 572673324 /nfs/dbraw/zinc/67/33/24/572673324.db2.gz UGBZDQPOGAAAMW-UHFFFAOYSA-N 0 0 173.134 0.716 10 0 ACAERN CCONCC(=O)N(C)CC 70270828 572673404 /nfs/dbraw/zinc/67/34/04/572673404.db2.gz YRRDPNVBIIQYLW-UHFFFAOYSA-N 0 0 160.217 0.006 10 0 ACAERN C[C@@H]1[C@@H]2[C@H](C[N@@H+]1C)[C@@H]2C(=O)[O-] 74342737 572673411 /nfs/dbraw/zinc/67/34/11/572673411.db2.gz IIBFANCQQCHUAI-UCROKIRRSA-N 0 0 155.197 0.267 10 0 ACAERN C[C@@H]1[C@H](O)CC[C@@H]1Cc1cn(C)nn1 235297937 572673477 /nfs/dbraw/zinc/67/34/77/572673477.db2.gz LOJXMYYZFHCJHU-QXFUBDJGSA-N 0 0 195.266 0.765 10 0 ACAERN [NH3+]C[C@H]1Cc2o[n-]c(=O)c2C1 74342978 572673486 /nfs/dbraw/zinc/67/34/86/572673486.db2.gz GGZCKTVFLTZZEK-SCSAIBSYSA-N 0 0 154.169 0.054 10 0 ACAERN CONC[C@H](O)c1cccs1 70268348 572673495 /nfs/dbraw/zinc/67/34/95/572673495.db2.gz LSISPRPWGUSNPZ-LURJTMIESA-N 0 0 173.237 0.933 10 0 ACAERN CON[C@@H](C)C(=O)NC(C)C 70267490 572673501 /nfs/dbraw/zinc/67/35/01/572673501.db2.gz FFGGUUVGMBAOJM-LURJTMIESA-N 0 0 160.217 0.051 10 0 ACAERN CONCCc1ccncc1 70267704 572673533 /nfs/dbraw/zinc/67/35/33/572673533.db2.gz MMIIWQJPMMVQMH-UHFFFAOYSA-N 0 0 152.197 0.775 10 0 ACAERN O=C(/C=C/C1CC1)OCCCO 308087456 572673583 /nfs/dbraw/zinc/67/35/83/572673583.db2.gz PVXSZCGXPBMPRG-SNAWJCMRSA-N 0 0 170.208 0.878 10 0 ACAERN CCc1nc(C)[nH]c(=O)c1N 74343140 572673635 /nfs/dbraw/zinc/67/36/35/572673635.db2.gz IMXINFPVVRZJMJ-UHFFFAOYSA-N 0 0 153.185 0.223 10 0 ACAERN C[NH2+]Cc1nocc1C(=O)[O-] 74342589 572673651 /nfs/dbraw/zinc/67/36/51/572673651.db2.gz ICKNSQMZNMGCGF-UHFFFAOYSA-N 0 0 156.141 0.092 10 0 ACAERN C[C@@H](C[NH2+]C[C@H](C)CCO)C(=O)[O-] 85129934 572673652 /nfs/dbraw/zinc/67/36/52/572673652.db2.gz BBZCEZKFGFPQRG-SFYZADRCSA-N 0 0 189.255 0.315 10 0 ACAERN C[C@@H](CCO)C[NH2+]C[C@@H](C)C(=O)[O-] 85129927 572673668 /nfs/dbraw/zinc/67/36/68/572673668.db2.gz BBZCEZKFGFPQRG-JGVFFNPUSA-N 0 0 189.255 0.315 10 0 ACAERN CONC(=O)[C@@H]1C[C@@H]1C 70268166 572673688 /nfs/dbraw/zinc/67/36/88/572673688.db2.gz UAIWGRQHMPPLLO-CRCLSJGQSA-N 0 0 129.159 0.320 10 0 ACAERN N[C@@H]1Sc2c[nH]cc2[C@H]1O 74342520 572673695 /nfs/dbraw/zinc/67/36/95/572673695.db2.gz VRBJEPNVVKXQKR-PHDIDXHHSA-N 0 0 156.210 0.439 10 0 ACAERN N[C@@H]1Sc2c[nH]cc2[C@@H]1O 74342522 572673709 /nfs/dbraw/zinc/67/37/09/572673709.db2.gz VRBJEPNVVKXQKR-NTSWFWBYSA-N 0 0 156.210 0.439 10 0 ACAERN CON[C@@H]1CCC[C@@H]1O 70267985 572673744 /nfs/dbraw/zinc/67/37/44/572673744.db2.gz BXEKSZBGSWAMLN-RITPCOANSA-N 0 0 131.175 0.051 10 0 ACAERN COC[C@@H](N)c1ocnc1C 74342568 572673751 /nfs/dbraw/zinc/67/37/51/572673751.db2.gz MBNVGBHAQZGKTB-ZCFIWIBFSA-N 0 0 156.185 0.629 10 0 ACAERN CCc1oc(CN)nc1OC 74342565 572673763 /nfs/dbraw/zinc/67/37/63/572673763.db2.gz ANXNLPVBYDFWDN-UHFFFAOYSA-N 0 0 156.185 0.704 10 0 ACAERN C[C@@H](CCO)CN1C(=O)CCCC1=O 85133383 572673767 /nfs/dbraw/zinc/67/37/67/572673767.db2.gz SXIRODVJCVIZAT-QMMMGPOBSA-N 0 0 199.250 0.544 10 0 ACAERN CCON[C@@H]1CCCC[C@H]1O 70268000 572673815 /nfs/dbraw/zinc/67/38/15/572673815.db2.gz DBAJLUOYHWGSJK-HTQZYQBOSA-N 0 0 159.229 0.831 10 0 ACAERN CCONC[C@H]1CCCO1 70267583 572673925 /nfs/dbraw/zinc/67/39/25/572673925.db2.gz NHVDSMBYSFWOCU-SSDOTTSWSA-N 0 0 145.202 0.707 10 0 ACAERN CON[C@H]1CCC[C@H]1O 70267987 572673930 /nfs/dbraw/zinc/67/39/30/572673930.db2.gz BXEKSZBGSWAMLN-NTSWFWBYSA-N 0 0 131.175 0.051 10 0 ACAERN COC[C@@H](N)c1ncc(C)o1 74342570 572673987 /nfs/dbraw/zinc/67/39/87/572673987.db2.gz NGRQTCUQNGHITG-ZCFIWIBFSA-N 0 0 156.185 0.629 10 0 ACAERN CCCNOCC 70268417 572674001 /nfs/dbraw/zinc/67/40/01/572674001.db2.gz DLMMQHNYEBTUFT-UHFFFAOYSA-N 0 0 103.165 0.938 10 0 ACAERN O=C1CNCc2scnc21 74342939 572674022 /nfs/dbraw/zinc/67/40/22/572674022.db2.gz IZOZXINIVUDDHM-UHFFFAOYSA-N 0 0 154.194 0.429 10 0 ACAERN C/C=C\CCNS(=O)(=O)NC 307865230 572674025 /nfs/dbraw/zinc/67/40/25/572674025.db2.gz LWKZSMBBSYUBEU-ARJAWSKDSA-N 0 0 178.257 0.006 10 0 ACAERN COC(=O)CC[C@H](NC(C)=O)OC 238400450 572674037 /nfs/dbraw/zinc/67/40/37/572674037.db2.gz OJOGDCVSIMYCDU-SSDOTTSWSA-N 0 0 189.211 0.048 10 0 ACAERN C[C@@H](CCO)CN1C(=O)[C@H]2C[C@H]2C1=O 85133359 572674043 /nfs/dbraw/zinc/67/40/43/572674043.db2.gz BZRKAJRXLPBZET-BIIVOSGPSA-N 0 0 197.234 0.010 10 0 ACAERN C[C@@H](C[NH3+])O[C@H](C)CC(=O)[O-] 238404829 572674047 /nfs/dbraw/zinc/67/40/47/572674047.db2.gz LJQYZJZPSMFGIQ-RITPCOANSA-N 0 0 161.201 0.213 10 0 ACAERN CONC(=O)c1cc(C)no1 70268086 572674065 /nfs/dbraw/zinc/67/40/65/572674065.db2.gz CGCXALSXFSRLRL-UHFFFAOYSA-N 0 0 156.141 0.274 10 0 ACAERN C[C@H](CCO)C[NH2+]C[C@@H](C)C(=O)[O-] 85129930 572674096 /nfs/dbraw/zinc/67/40/96/572674096.db2.gz BBZCEZKFGFPQRG-HTQZYQBOSA-N 0 0 189.255 0.315 10 0 ACAERN CCONC[C@@H]1CCOC1 70268419 572674103 /nfs/dbraw/zinc/67/41/03/572674103.db2.gz DXBXTYWVRYWORD-ZETCQYMHSA-N 0 0 145.202 0.564 10 0 ACAERN CCONCc1cnn(C)c1 70271080 572674132 /nfs/dbraw/zinc/67/41/32/572674132.db2.gz IOVXFNQOPMHIAK-UHFFFAOYSA-N 0 0 155.201 0.461 10 0 ACAERN N[C@H]1Sc2c[nH]cc2[C@H]1O 74342519 572674175 /nfs/dbraw/zinc/67/41/75/572674175.db2.gz VRBJEPNVVKXQKR-RITPCOANSA-N 0 0 156.210 0.439 10 0 ACAERN C[C@@H](CCO)C[NH2+]CCC(=O)[O-] 85130981 572674254 /nfs/dbraw/zinc/67/42/54/572674254.db2.gz FWTVTNWILFFWPP-ZETCQYMHSA-N 0 0 175.228 0.069 10 0 ACAERN CC(=O)[C@H](N)Cc1cnco1 74342970 572674256 /nfs/dbraw/zinc/67/42/56/572674256.db2.gz CXGXILHXHWKSQG-SSDOTTSWSA-N 0 0 154.169 0.133 10 0 ACAERN CONCc1cnoc1 70268963 572674272 /nfs/dbraw/zinc/67/42/72/572674272.db2.gz FVOUXJZURXESSP-UHFFFAOYSA-N 0 0 128.131 0.326 10 0 ACAERN COC(=O)[C@H](C)NC[C@@H](C)CCO 85130688 572674279 /nfs/dbraw/zinc/67/42/79/572674279.db2.gz DLMOGXVODOJJSS-YUMQZZPRSA-N 0 0 189.255 0.156 10 0 ACAERN CCOCCNOC 70274201 572674303 /nfs/dbraw/zinc/67/43/03/572674303.db2.gz PIGYXCYHXVJHDT-UHFFFAOYSA-N 0 0 119.164 0.174 10 0 ACAERN COC(=O)Cn1cc(OC(C)C)cn1 238404377 572674311 /nfs/dbraw/zinc/67/43/11/572674311.db2.gz QTEIONWMBDMKLM-UHFFFAOYSA-N 0 0 198.222 0.843 10 0 ACAERN O=C([O-])CCN1C[C@@H]2CCC[NH2+][C@H]2C1 299893838 572674318 /nfs/dbraw/zinc/67/43/18/572674318.db2.gz PLEOKSANZURXLZ-IUCAKERBSA-N 0 0 198.266 0.145 10 0 ACAERN [NH3+][C@H]1CCc2c(o[n-]c2=O)C1 74342976 572674334 /nfs/dbraw/zinc/67/43/34/572674334.db2.gz KPHUGFUNNFDNJP-BYPYZUCNSA-N 0 0 154.169 0.196 10 0 ACAERN C[C@@H](O)N(CCO)c1ccccc1 238403844 572674346 /nfs/dbraw/zinc/67/43/46/572674346.db2.gz KRRNFCHSRJBHBY-SECBINFHSA-N 0 0 181.235 0.824 10 0 ACAERN CCON[C@H]1CCC[C@@H]1O 70267982 572674363 /nfs/dbraw/zinc/67/43/63/572674363.db2.gz ATIILGQVXCEIQD-BQBZGAKWSA-N 0 0 145.202 0.441 10 0 ACAERN CCOC(=O)NC[C@@H](C)CCO 85133098 572674395 /nfs/dbraw/zinc/67/43/95/572674395.db2.gz HIVDERTYBNTZEY-ZETCQYMHSA-N 0 0 175.228 0.751 10 0 ACAERN C[C@@H](CCO)C[NH2+]C[C@H](C)C(=O)[O-] 85129932 572674446 /nfs/dbraw/zinc/67/44/46/572674446.db2.gz BBZCEZKFGFPQRG-YUMQZZPRSA-N 0 0 189.255 0.315 10 0 ACAERN CONC[C@@H](O)c1ccco1 70268406 572674490 /nfs/dbraw/zinc/67/44/90/572674490.db2.gz BOENWQUEPFIGER-ZCFIWIBFSA-N 0 0 157.169 0.464 10 0 ACAERN CC(=O)CC(=O)O[C@H](C)N(C)C 238404101 572674491 /nfs/dbraw/zinc/67/44/91/572674491.db2.gz GYAIQGCMOCECGZ-SSDOTTSWSA-N 0 0 173.212 0.416 10 0 ACAERN CCONCCCOC 70268620 572674506 /nfs/dbraw/zinc/67/45/06/572674506.db2.gz SETLBXJRCYUXBP-UHFFFAOYSA-N 0 0 133.191 0.564 10 0 ACAERN O[C@H]1CCc2snnc2C1 74342524 572674526 /nfs/dbraw/zinc/67/45/26/572674526.db2.gz HMJSSFJEPKMBKS-BYPYZUCNSA-N 0 0 156.210 0.388 10 0 ACAERN CO[C@H]1CCC[C@@H]1Nc1nnc(N)o1 234780913 572674646 /nfs/dbraw/zinc/67/46/46/572674646.db2.gz XGSAZEPMPFXPRL-WDSKDSINSA-N 0 0 198.226 0.631 10 0 ACAERN C[C@@H](CCO)CN1C(=O)C[C@@H](C)C1=O 85133338 572674548 /nfs/dbraw/zinc/67/45/48/572674548.db2.gz RBWGDMNYSAQNMZ-JGVFFNPUSA-N 0 0 199.250 0.400 10 0 ACAERN CC(=O)CC(=O)NC[C@H](C)CCO 85131043 572674562 /nfs/dbraw/zinc/67/45/62/572674562.db2.gz ZFHZBYSCSZMGTC-SSDOTTSWSA-N 0 0 187.239 0.100 10 0 ACAERN C[C@H]1COc2nn(C)cc2N1 74343142 572674569 /nfs/dbraw/zinc/67/45/69/572674569.db2.gz FZNJCJRGVYCNDP-YFKPBYRVSA-N 0 0 153.185 0.613 10 0 ACAERN CONC(=O)C(C)C 70268152 572674571 /nfs/dbraw/zinc/67/45/71/572674571.db2.gz VDILAOANERKSHE-UHFFFAOYSA-N 0 0 117.148 0.320 10 0 ACAERN Nn1c2c([nH]c1=S)CCN2 74342518 572674576 /nfs/dbraw/zinc/67/45/76/572674576.db2.gz BZVIYWWLAOKCHI-UHFFFAOYSA-N 0 0 156.214 0.227 10 0 ACAERN CCONC(=O)CCSC 70268127 572674587 /nfs/dbraw/zinc/67/45/87/572674587.db2.gz MVZZQADFZBVCDQ-UHFFFAOYSA-N 0 0 163.242 0.807 10 0 ACAERN COC(=O)[C@@H](C)NC[C@@H](C)CCO 85130693 572674595 /nfs/dbraw/zinc/67/45/95/572674595.db2.gz DLMOGXVODOJJSS-JGVFFNPUSA-N 0 0 189.255 0.156 10 0 ACAERN C[C@H]1CCCC[C@@H]1S(=O)(=O)NN 407462633 572675094 /nfs/dbraw/zinc/67/50/94/572675094.db2.gz SSWCZSYWAJXYQR-BQBZGAKWSA-N 0 0 192.284 0.358 10 0 ACAERN [NH3+]C[C@@H]1CCc2c1o[n-]c2=O 74342975 572674691 /nfs/dbraw/zinc/67/46/91/572674691.db2.gz ZQCIDPCNKHXTOO-BYPYZUCNSA-N 0 0 154.169 0.369 10 0 ACAERN C[C@H](CCO)CN1C(=O)CCC1=O 85133350 572674699 /nfs/dbraw/zinc/67/46/99/572674699.db2.gz XHRZIUQTVSJRSI-SSDOTTSWSA-N 0 0 185.223 0.154 10 0 ACAERN C[C@H](CCO)CN1C(=O)C[C@@H](C)C1=O 85133341 572674703 /nfs/dbraw/zinc/67/47/03/572674703.db2.gz RBWGDMNYSAQNMZ-HTQZYQBOSA-N 0 0 199.250 0.400 10 0 ACAERN C/C=C/[C@H](OC)[C@@H](CO)OC 238404861 572674713 /nfs/dbraw/zinc/67/47/13/572674713.db2.gz HHEVMHQTFCZWKY-ODAVYXMRSA-N 0 0 160.213 0.585 10 0 ACAERN CO[C@H]1C[C@@H](N2CNCC2=O)C1(C)C 234780620 572674717 /nfs/dbraw/zinc/67/47/17/572674717.db2.gz GGLRBGONXAFMRN-SFYZADRCSA-N 0 0 198.266 0.189 10 0 ACAERN COC(=O)NC[C@@H](C)CCO 85133094 572674721 /nfs/dbraw/zinc/67/47/21/572674721.db2.gz YDGSYAHFMHOUNW-LURJTMIESA-N 0 0 161.201 0.361 10 0 ACAERN [NH3+]C[C@H]1CCc2c1o[n-]c2=O 74342974 572674750 /nfs/dbraw/zinc/67/47/50/572674750.db2.gz ZQCIDPCNKHXTOO-SCSAIBSYSA-N 0 0 154.169 0.369 10 0 ACAERN C[C@@H](C[NH3+])O[C@@H](C)CC(=O)[O-] 238404801 572674787 /nfs/dbraw/zinc/67/47/87/572674787.db2.gz LJQYZJZPSMFGIQ-WDSKDSINSA-N 0 0 161.201 0.213 10 0 ACAERN Cc1[nH]nc2c1N[C@H](C)CO2 74343137 572674856 /nfs/dbraw/zinc/67/48/56/572674856.db2.gz MSLCJELALLNGTF-SCSAIBSYSA-N 0 0 153.185 0.911 10 0 ACAERN Cn1nnc(C[C@](C)(O)CC2CC2)n1 236149378 572674867 /nfs/dbraw/zinc/67/48/67/572674867.db2.gz AAINKMFYBVSTGK-SECBINFHSA-N 0 0 196.254 0.304 10 0 ACAERN COCC(=O)NC(C)(C)CC(C)=O 238400218 572674883 /nfs/dbraw/zinc/67/48/83/572674883.db2.gz XLPNSNKAKYIVBC-UHFFFAOYSA-N 0 0 187.239 0.507 10 0 ACAERN CCC1(C[C@H]([NH3+])C(=O)[O-])CC1 74342352 572674962 /nfs/dbraw/zinc/67/49/62/572674962.db2.gz VJAVBPADHCYPTL-LURJTMIESA-N 0 0 157.213 0.979 10 0 ACAERN Cc1c2c(nn1C)NCCO2 74343132 572674974 /nfs/dbraw/zinc/67/49/74/572674974.db2.gz QSHGZEVZNVRMGS-UHFFFAOYSA-N 0 0 153.185 0.533 10 0 ACAERN C[C@@H]1CCCC[C@@H]1S(=O)(=O)NN 407462636 572675058 /nfs/dbraw/zinc/67/50/58/572675058.db2.gz SSWCZSYWAJXYQR-RQJHMYQMSA-N 0 0 192.284 0.358 10 0 ACAERN CC1=CC(=O)N(C[C@H](C)CCO)C1=O 85133381 572675072 /nfs/dbraw/zinc/67/50/72/572675072.db2.gz ROXNNSVONHQNKX-SSDOTTSWSA-N 0 0 197.234 0.320 10 0 ACAERN C[C@H](CCO)CNc1ccncn1 85132776 572675101 /nfs/dbraw/zinc/67/51/01/572675101.db2.gz SOZSNJMVDSRMPC-MRVPVSSYSA-N 0 0 181.239 0.907 10 0 ACAERN CC[C@@H](N)c1nonc1OC 74342368 572675105 /nfs/dbraw/zinc/67/51/05/572675105.db2.gz XNBLIEIMWOEOEY-SCSAIBSYSA-N 0 0 157.173 0.488 10 0 ACAERN Cc1nn(C)c2c1OCCN2 74343138 572675125 /nfs/dbraw/zinc/67/51/25/572675125.db2.gz MPAGTRIZHLUUSX-UHFFFAOYSA-N 0 0 153.185 0.533 10 0 ACAERN CO[C@@H]1CCN(c2nc(CO)co2)C1 234782237 572675279 /nfs/dbraw/zinc/67/52/79/572675279.db2.gz PEDDDVSBVMVDKY-MRVPVSSYSA-N 0 0 198.222 0.392 10 0 ACAERN C[C@@H](CCO)C[NH2+][C@@H](C)C(=O)[O-] 85129952 572675315 /nfs/dbraw/zinc/67/53/15/572675315.db2.gz RYXFHWUYJXUNGM-BQBZGAKWSA-N 0 0 175.228 0.068 10 0 ACAERN C[C@@H](CCO)CNc1ccncn1 85132774 572675352 /nfs/dbraw/zinc/67/53/52/572675352.db2.gz SOZSNJMVDSRMPC-QMMMGPOBSA-N 0 0 181.239 0.907 10 0 ACAERN CO[C@H](C[C@H](C)O)O[C@@H](C)CO 238405682 572676135 /nfs/dbraw/zinc/67/61/35/572676135.db2.gz OEXFQHYJNSYZET-FXQIFTODSA-N 0 0 178.228 0.127 10 0 ACAERN COC(=O)[C@@H](C)NC[C@H](C)CCO 85130695 572675434 /nfs/dbraw/zinc/67/54/34/572675434.db2.gz DLMOGXVODOJJSS-HTQZYQBOSA-N 0 0 189.255 0.156 10 0 ACAERN Cc1[nH]nc2c1N[C@@H](C)CO2 74343136 572675481 /nfs/dbraw/zinc/67/54/81/572675481.db2.gz MSLCJELALLNGTF-BYPYZUCNSA-N 0 0 153.185 0.911 10 0 ACAERN CC[C@H](O)C(=O)OCC(C)C 116224669 572675490 /nfs/dbraw/zinc/67/54/90/572675490.db2.gz FTYMELMGTRSDDB-ZETCQYMHSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)c1cccc(OC)c1CO 238404252 572675507 /nfs/dbraw/zinc/67/55/07/572675507.db2.gz XABIVHVADKOLOH-UHFFFAOYSA-N 0 0 196.202 0.974 10 0 ACAERN Nc1n[nH]c2c1CCSC2 74342681 572675508 /nfs/dbraw/zinc/67/55/08/572675508.db2.gz LYRFCQSYARMOPV-UHFFFAOYSA-N 0 0 155.226 0.781 10 0 ACAERN CCc1cc(C(=O)CN)no1 74342963 572675523 /nfs/dbraw/zinc/67/55/23/572675523.db2.gz BXRSVQPFFULABP-UHFFFAOYSA-N 0 0 154.169 0.378 10 0 ACAERN C[C@H]1CCN(C(=O)c2c[nH]nc2N)C1 48567696 572675542 /nfs/dbraw/zinc/67/55/42/572675542.db2.gz SLHZAOXYRHSFBI-LURJTMIESA-N 0 0 194.238 0.474 10 0 ACAERN C[C@H]1[C@@H](c2ccnn2C)C[C@H]1O 235299388 572675543 /nfs/dbraw/zinc/67/55/43/572675543.db2.gz LBBNRGGHJVSONM-ACLDMZEESA-N 0 0 166.224 0.904 10 0 ACAERN CC(=O)CC(=O)O[C@H](C)C(C)=O 238404083 572675546 /nfs/dbraw/zinc/67/55/46/572675546.db2.gz HSCMCYVAEQLKKC-SSDOTTSWSA-N 0 0 172.180 0.486 10 0 ACAERN C[C@H](CCO)CN1C(=O)CCCC1=O 85133385 572675566 /nfs/dbraw/zinc/67/55/66/572675566.db2.gz SXIRODVJCVIZAT-MRVPVSSYSA-N 0 0 199.250 0.544 10 0 ACAERN COC(=O)Cn1cc(OC2CC2)cn1 238405378 572675586 /nfs/dbraw/zinc/67/55/86/572675586.db2.gz JSUZRZRTDRWCPA-UHFFFAOYSA-N 0 0 196.206 0.597 10 0 ACAERN C[C@@H](CCO)C[NH2+][C@H](C)C(=O)[O-] 85129956 572675624 /nfs/dbraw/zinc/67/56/24/572675624.db2.gz RYXFHWUYJXUNGM-NKWVEPMBSA-N 0 0 175.228 0.068 10 0 ACAERN O=c1[nH]ccn1CCOCC1CC1 236415574 572676344 /nfs/dbraw/zinc/67/63/44/572676344.db2.gz VOGCCERYEZFANC-UHFFFAOYSA-N 0 0 182.223 0.603 10 0 ACAERN Cn1nnc(CC[C@H](O)C(C)(C)C)n1 236150401 572675665 /nfs/dbraw/zinc/67/56/65/572675665.db2.gz BFHWEKJIIQDNSB-ZETCQYMHSA-N 0 0 198.270 0.550 10 0 ACAERN C[C@@H]1[C@H](O)CC[C@@H]1Cc1nnn(C)n1 235297999 572675670 /nfs/dbraw/zinc/67/56/70/572675670.db2.gz FSIUFROYOYRIFN-XLPZGREQSA-N 0 0 196.254 0.160 10 0 ACAERN CCN(/C=C\C(=O)OC)CCCO 308091615 572675679 /nfs/dbraw/zinc/67/56/79/572675679.db2.gz SFCVTMGVWZFOTO-ALCCZGGFSA-N 0 0 187.239 0.377 10 0 ACAERN CCCNC(=O)NC[C@@H](C)CCO 85133122 572675696 /nfs/dbraw/zinc/67/56/96/572675696.db2.gz MFMNLSZXYIZAHH-QMMMGPOBSA-N 0 0 188.271 0.714 10 0 ACAERN CC(=O)CCC[C@@H](O)C[C@@H](C)O 238399447 572675741 /nfs/dbraw/zinc/67/57/41/572675741.db2.gz XYVLZQSRPOLGAG-RKDXNWHRSA-N 0 0 174.240 0.878 10 0 ACAERN C[C@H]([NH2+]C[C@H](C)CCO)C(=O)[O-] 85129954 572675805 /nfs/dbraw/zinc/67/58/05/572675805.db2.gz RYXFHWUYJXUNGM-RQJHMYQMSA-N 0 0 175.228 0.068 10 0 ACAERN CCOC(=O)NC[C@H](C)CCO 85133100 572675816 /nfs/dbraw/zinc/67/58/16/572675816.db2.gz HIVDERTYBNTZEY-SSDOTTSWSA-N 0 0 175.228 0.751 10 0 ACAERN Cc1nc(CN[C@H]2C[C@H]2C)no1 235299658 572675819 /nfs/dbraw/zinc/67/58/19/572675819.db2.gz FFLXBVMUXCOFNX-VDTYLAMSSA-N 0 0 167.212 0.876 10 0 ACAERN O=C1C[C@H](O)Cc2ocnc21 74343220 572675891 /nfs/dbraw/zinc/67/58/91/572675891.db2.gz IKPPUGBORUUMJE-BYPYZUCNSA-N 0 0 153.137 0.164 10 0 ACAERN C[C@@H]1CCN(C(=O)c2c[nH]nc2N)C1 48567694 572675897 /nfs/dbraw/zinc/67/58/97/572675897.db2.gz SLHZAOXYRHSFBI-ZCFIWIBFSA-N 0 0 194.238 0.474 10 0 ACAERN CO[C@H](CO)C[C@H](C)CCO 238404370 572675941 /nfs/dbraw/zinc/67/59/41/572675941.db2.gz BKMYWCPDBWEBKQ-SFYZADRCSA-N 0 0 162.229 0.402 10 0 ACAERN CO[C@H](C[C@@H](C)O)O[C@@H](C)CO 238405511 572676015 /nfs/dbraw/zinc/67/60/15/572676015.db2.gz OEXFQHYJNSYZET-CSMHCCOUSA-N 0 0 178.228 0.127 10 0 ACAERN CC1=CC(=O)N(C[C@@H](C)CCO)C1=O 85133379 572676119 /nfs/dbraw/zinc/67/61/19/572676119.db2.gz ROXNNSVONHQNKX-ZETCQYMHSA-N 0 0 197.234 0.320 10 0 ACAERN Cc1c(C)[n+]([O-])cn1C[C@@H](C)O 209417843 572676193 /nfs/dbraw/zinc/67/61/93/572676193.db2.gz UFIZMAIRANDZOI-ZCFIWIBFSA-N 0 0 170.212 0.119 10 0 ACAERN COC(=O)CNC/C=C/Cl 234535565 572676243 /nfs/dbraw/zinc/67/62/43/572676243.db2.gz WBJBUPNDRAIQAW-NSCUHMNNSA-N 0 0 163.604 0.502 10 0 ACAERN COCCOc1nnc(CO)s1 87696131 572676320 /nfs/dbraw/zinc/67/63/20/572676320.db2.gz UQGRDYMAUFERRT-UHFFFAOYSA-N 0 0 190.224 0.056 10 0 ACAERN C[S@@](N)(=O)=Nc1ncccn1 404667267 572676641 /nfs/dbraw/zinc/67/66/41/572676641.db2.gz APYYGZPHNSIUFS-NSHDSACASA-N 0 0 172.213 0.080 10 0 ACAERN CCOC(=O)CNC[C@@H](C)CCO 85130228 572676673 /nfs/dbraw/zinc/67/66/73/572676673.db2.gz VSOKJQYZGRSMOO-QMMMGPOBSA-N 0 0 189.255 0.158 10 0 ACAERN C[C@H](CCO)C[NH2+][C@H](C)C(=O)[O-] 85129959 572676710 /nfs/dbraw/zinc/67/67/10/572676710.db2.gz RYXFHWUYJXUNGM-RNFRBKRXSA-N 0 0 175.228 0.068 10 0 ACAERN CCCNC(=O)NC[C@H](C)CCO 85133124 572676727 /nfs/dbraw/zinc/67/67/27/572676727.db2.gz MFMNLSZXYIZAHH-MRVPVSSYSA-N 0 0 188.271 0.714 10 0 ACAERN C[C@@H](CCO)CNCC(F)F 85130437 572676749 /nfs/dbraw/zinc/67/67/49/572676749.db2.gz UJRXYSQFMURDPU-LURJTMIESA-N 0 0 167.199 0.860 10 0 ACAERN COc1ccc(C[C@@H](O)CO)cc1O 238400102 572676783 /nfs/dbraw/zinc/67/67/83/572676783.db2.gz LBEMVCIKDZEYGE-MRVPVSSYSA-N 0 0 198.218 0.297 10 0 ACAERN COC1CC(O)(C2CCOCC2)C1 234789890 572676786 /nfs/dbraw/zinc/67/67/86/572676786.db2.gz VIVISUCGYDAQCA-UHFFFAOYSA-N 0 0 186.251 0.953 10 0 ACAERN C[C@H](CCO)CN1C(=O)[C@H]2C[C@H]2C1=O 85133361 572676787 /nfs/dbraw/zinc/67/67/87/572676787.db2.gz BZRKAJRXLPBZET-PRJMDXOYSA-N 0 0 197.234 0.010 10 0 ACAERN Cc1nnc(CN2CCC(O)CC2)o1 48583022 572676837 /nfs/dbraw/zinc/67/68/37/572676837.db2.gz WVNFGJBWCJLLKK-UHFFFAOYSA-N 0 0 197.238 0.335 10 0 ACAERN Cc1nccnc1[C@@H](C)NC1COC1 235195311 572676824 /nfs/dbraw/zinc/67/68/24/572676824.db2.gz ODNVSLZQWDFNDJ-MRVPVSSYSA-N 0 0 193.250 0.834 10 0 ACAERN C[C@H](CCO)CNCC(F)F 85130439 572676867 /nfs/dbraw/zinc/67/68/67/572676867.db2.gz UJRXYSQFMURDPU-ZCFIWIBFSA-N 0 0 167.199 0.860 10 0 ACAERN COC(=O)c1ccc([C@@H](O)CO)o1 238399576 572676906 /nfs/dbraw/zinc/67/69/06/572676906.db2.gz GEUPJJDSYXTUBV-YFKPBYRVSA-N 0 0 186.163 0.092 10 0 ACAERN C[C@@H](OC(=O)C(N)=O)c1ccccc1 238403951 572676982 /nfs/dbraw/zinc/67/69/82/572676982.db2.gz NBYYQNKSZZAUOL-SSDOTTSWSA-N 0 0 193.202 0.776 10 0 ACAERN O=C1C[C@@H](O)Cc2ocnc21 74343219 572676986 /nfs/dbraw/zinc/67/69/86/572676986.db2.gz IKPPUGBORUUMJE-SCSAIBSYSA-N 0 0 153.137 0.164 10 0 ACAERN COC(=O)[C@H](C)NC[C@H](C)CCO 85130691 572676998 /nfs/dbraw/zinc/67/69/98/572676998.db2.gz DLMOGXVODOJJSS-SFYZADRCSA-N 0 0 189.255 0.156 10 0 ACAERN Cn1nnc(CC[C@@H](O)C(C)(C)C)n1 236150344 572677169 /nfs/dbraw/zinc/67/71/69/572677169.db2.gz BFHWEKJIIQDNSB-SSDOTTSWSA-N 0 0 198.270 0.550 10 0 ACAERN C[C@@H]1C[C@H](N/C=C/C(=O)[O-])CC[N@@H+]1C 235298440 572677226 /nfs/dbraw/zinc/67/72/26/572677226.db2.gz PFLBFXSXEKSPBT-ZZDZINKYSA-N 0 0 198.266 0.657 10 0 ACAERN COc1nnc(CNC2CC2)s1 87698814 572677277 /nfs/dbraw/zinc/67/72/77/572677277.db2.gz QIVMFWKIOQGCDZ-UHFFFAOYSA-N 0 0 185.252 0.799 10 0 ACAERN COC1CC(Nc2nccc(N)n2)C1 234783898 572677326 /nfs/dbraw/zinc/67/73/26/572677326.db2.gz MDBNBIIKMBROGM-UHFFFAOYSA-N 0 0 194.238 0.648 10 0 ACAERN CO[C@H](C1=N[C@H](C)C(=O)N1)C(C)(C)C 234788337 572677331 /nfs/dbraw/zinc/67/73/31/572677331.db2.gz UOYDUSLFERTLHY-RNFRBKRXSA-N 0 0 198.266 0.964 10 0 ACAERN COC1CC(O)(C2=CCCO2)C1 234789478 572677332 /nfs/dbraw/zinc/67/73/32/572677332.db2.gz ZZMJZQRWZPKTDH-UHFFFAOYSA-N 0 0 170.208 0.831 10 0 ACAERN CO[C@H](C1=N[C@@H](C)C(=O)N1)C(C)(C)C 234788160 572677345 /nfs/dbraw/zinc/67/73/45/572677345.db2.gz UOYDUSLFERTLHY-NKWVEPMBSA-N 0 0 198.266 0.964 10 0 ACAERN CO[C@H](C)CC1=NC(=O)CN1C 234783244 572677371 /nfs/dbraw/zinc/67/73/71/572677371.db2.gz IXSQLTBHDPQNOT-ZCFIWIBFSA-N 0 0 170.212 0.703 10 0 ACAERN COCCOc1nnc(CN)s1 87698974 572677398 /nfs/dbraw/zinc/67/73/98/572677398.db2.gz PDVFCDTXJQLWKV-UHFFFAOYSA-N 0 0 189.240 0.022 10 0 ACAERN C[C@H]1CCCC[C@H]1S(=O)(=O)NN 407462634 572677447 /nfs/dbraw/zinc/67/74/47/572677447.db2.gz SSWCZSYWAJXYQR-NKWVEPMBSA-N 0 0 192.284 0.358 10 0 ACAERN CO[C@H](C1=NCC(=O)N1)C(C)(C)C 234788003 572677489 /nfs/dbraw/zinc/67/74/89/572677489.db2.gz UXAAUODBRJBGLE-SSDOTTSWSA-N 0 0 184.239 0.576 10 0 ACAERN C/C=C/COc1nnc(CN)s1 87698661 572677501 /nfs/dbraw/zinc/67/75/01/572677501.db2.gz YXJPRGRVBPNUSZ-NSCUHMNNSA-N 0 0 185.252 0.952 10 0 ACAERN OCc1nnc(OCC2CC2)s1 87696166 572677550 /nfs/dbraw/zinc/67/75/50/572677550.db2.gz WRASVIJAOYGCHA-UHFFFAOYSA-N 0 0 186.236 0.819 10 0 ACAERN CCOC(=O)/C(F)=C\[C@@H](C)O 307869003 572677588 /nfs/dbraw/zinc/67/75/88/572677588.db2.gz IIGFRVSRXBRCLW-YWSOBTQUSA-N 0 0 162.160 0.784 10 0 ACAERN C[C@@H]1CCCC[C@H]1S(=O)(=O)NN 407462635 572677618 /nfs/dbraw/zinc/67/76/18/572677618.db2.gz SSWCZSYWAJXYQR-RNFRBKRXSA-N 0 0 192.284 0.358 10 0 ACAERN CCCCn1c(=O)c(N)c(C)n1C 48611105 572677629 /nfs/dbraw/zinc/67/76/29/572677629.db2.gz CWGIYSLDFABJAX-UHFFFAOYSA-N 0 0 183.255 0.878 10 0 ACAERN C/C=C/COc1nnc(CO)s1 87696215 572677630 /nfs/dbraw/zinc/67/76/30/572677630.db2.gz RZKLHUQPOLPIRO-NSCUHMNNSA-N 0 0 186.236 0.985 10 0 ACAERN OCCCOc1cncc(F)c1 308091233 572677646 /nfs/dbraw/zinc/67/76/46/572677646.db2.gz RSWLEMLIXISLPX-UHFFFAOYSA-N 0 0 171.171 0.982 10 0 ACAERN CCc1nnc(C[NH2+]C)[nH]1 48630899 572677758 /nfs/dbraw/zinc/67/77/58/572677758.db2.gz JWQAKHSUGLVJBK-UHFFFAOYSA-N 0 0 140.190 0.087 10 0 ACAERN CCc1nc(-c2cnn(C)c2)n[nH]1 48630630 572678064 /nfs/dbraw/zinc/67/80/64/572678064.db2.gz SQTVKRWKQNDEAX-UHFFFAOYSA-N 0 0 177.211 0.768 10 0 ACAERN CO[C@H](C)Cc1nc(O)c[nH]1 234783196 572677798 /nfs/dbraw/zinc/67/77/98/572677798.db2.gz CNJZIPMQGJXVLQ-RXMQYKEDSA-N 0 0 156.185 0.693 10 0 ACAERN COC[C@H](O)CSC[C@@H](C)CO 85138464 572677803 /nfs/dbraw/zinc/67/78/03/572677803.db2.gz SXRKDROPPJBZAZ-YUMQZZPRSA-N 0 0 194.296 0.355 10 0 ACAERN COC(=O)[C@]1(O)CCC[C@H](OC)C1 234789714 572677844 /nfs/dbraw/zinc/67/78/44/572677844.db2.gz DKMIDQSQSFFQOA-CBAPKCEASA-N 0 0 188.223 0.480 10 0 ACAERN COC[C@@H](O)CSC[C@@H](C)CO 85138462 572677959 /nfs/dbraw/zinc/67/79/59/572677959.db2.gz SXRKDROPPJBZAZ-JGVFFNPUSA-N 0 0 194.296 0.355 10 0 ACAERN COCCON[C@H]1CC[C@H]1C 307866655 572678006 /nfs/dbraw/zinc/67/80/06/572678006.db2.gz JTMODOLRXIVYDK-SFYZADRCSA-N 0 0 159.229 0.953 10 0 ACAERN Cc1nnc(C[NH2+]C(C)C)[nH]1 48630598 572678033 /nfs/dbraw/zinc/67/80/33/572678033.db2.gz RCQGMZHAFVUNNY-UHFFFAOYSA-N 0 0 154.217 0.611 10 0 ACAERN COCCON[C@H]1CC[C@@H]1C 307866657 572678266 /nfs/dbraw/zinc/67/82/66/572678266.db2.gz JTMODOLRXIVYDK-YUMQZZPRSA-N 0 0 159.229 0.953 10 0 ACAERN COCCON[C@@H]1CC[C@H]1C 307866651 572678293 /nfs/dbraw/zinc/67/82/93/572678293.db2.gz JTMODOLRXIVYDK-HTQZYQBOSA-N 0 0 159.229 0.953 10 0 ACAERN O=C(CCOCC1CC1)N1CC1 308093442 572678347 /nfs/dbraw/zinc/67/83/47/572678347.db2.gz VVTWDQKPQNIAHU-UHFFFAOYSA-N 0 0 169.224 0.645 10 0 ACAERN COc1nc(CN)oc1C 74343280 572678404 /nfs/dbraw/zinc/67/84/04/572678404.db2.gz KRWQEFNLZRSNRL-UHFFFAOYSA-N 0 0 142.158 0.450 10 0 ACAERN COC(=O)C/C=C/C=C/C(N)=O 307865981 572678437 /nfs/dbraw/zinc/67/84/37/572678437.db2.gz FUQPYXOPAMGQAH-ZUVMSYQZSA-N 0 0 169.180 0.147 10 0 ACAERN C/C=C\C(=O)N[C@@H]1C[C@H]1CO 307869004 572678460 /nfs/dbraw/zinc/67/84/60/572678460.db2.gz KUIZDJHUZIGYKW-OCVLADFVSA-N 0 0 155.197 0.060 10 0 ACAERN C[C@@H](CO)CSC[C@@H](C)C(N)=O 85138612 572678499 /nfs/dbraw/zinc/67/84/99/572678499.db2.gz OOEKNLVQYCGEHO-NKWVEPMBSA-N 0 0 191.296 0.469 10 0 ACAERN O=c1[nH]cc(-c2cncnc2)s1 72204702 572678550 /nfs/dbraw/zinc/67/85/50/572678550.db2.gz QVAYIDVEJORAHR-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[C@@H](CO)CSC[C@H](C)C(N)=O 85138614 572678571 /nfs/dbraw/zinc/67/85/71/572678571.db2.gz OOEKNLVQYCGEHO-BQBZGAKWSA-N 0 0 191.296 0.469 10 0 ACAERN CCc1nnc(COC)[nH]1 48631381 572678601 /nfs/dbraw/zinc/67/86/01/572678601.db2.gz YKLXQZHKSZJFAS-UHFFFAOYSA-N 0 0 141.174 0.514 10 0 ACAERN COC(=O)c1cnnc(C2([NH3+])CC2)c1 214715984 572678611 /nfs/dbraw/zinc/67/86/11/572678611.db2.gz ZEGMGPCVUJHXEE-UHFFFAOYSA-N 0 0 193.206 0.211 10 0 ACAERN COC(=O)[C@H](N)CCCCF 117401740 572678630 /nfs/dbraw/zinc/67/86/30/572678630.db2.gz IBVOHMHALRSVKB-ZCFIWIBFSA-N 0 0 163.192 0.627 10 0 ACAERN O=C(NCCCF)OCCO 307866841 572678752 /nfs/dbraw/zinc/67/87/52/572678752.db2.gz GPYKTEDDSUPQAH-UHFFFAOYSA-N 0 0 165.164 0.065 10 0 ACAERN CCc1nnc([C@H]2CCOC2)[nH]1 48630805 572678812 /nfs/dbraw/zinc/67/88/12/572678812.db2.gz FQBPHKAVSHNFOL-LURJTMIESA-N 0 0 167.212 0.871 10 0 ACAERN CC[C@@H](CCOC)NC(C)=O 307866397 572678870 /nfs/dbraw/zinc/67/88/70/572678870.db2.gz JKKXCUOWAMELAX-QMMMGPOBSA-N 0 0 159.229 0.938 10 0 ACAERN CC[C@H](O)[C@@H](OC)[C@H](O)CC 307866830 572678884 /nfs/dbraw/zinc/67/88/84/572678884.db2.gz GPPQWGSEFDWFCL-JIGDXULJSA-N 0 0 162.229 0.543 10 0 ACAERN CCc1nnc([C@@H]2CCOC2)[nH]1 48630804 572678886 /nfs/dbraw/zinc/67/88/86/572678886.db2.gz FQBPHKAVSHNFOL-ZCFIWIBFSA-N 0 0 167.212 0.871 10 0 ACAERN C[C@@H]1CCCN[C@H]1C(=O)OC1COC1 235297822 572678900 /nfs/dbraw/zinc/67/89/00/572678900.db2.gz PKYWJAYVXWCONX-VXNVDRBHSA-N 0 0 199.250 0.317 10 0 ACAERN CNC(=O)[C@@H](C)SC[C@@H](C)CO 85139018 572678905 /nfs/dbraw/zinc/67/89/05/572678905.db2.gz JWMRZGWNEZPMQZ-NKWVEPMBSA-N 0 0 191.296 0.483 10 0 ACAERN C[C@@H](CO)CSCc1ncon1 85139136 572679273 /nfs/dbraw/zinc/67/92/73/572679273.db2.gz MZKAOZFNQJFPAN-LURJTMIESA-N 0 0 188.252 0.931 10 0 ACAERN C[C@H](CO)CSC[C@H](C)C(N)=O 85138615 572679300 /nfs/dbraw/zinc/67/93/00/572679300.db2.gz OOEKNLVQYCGEHO-RQJHMYQMSA-N 0 0 191.296 0.469 10 0 ACAERN COCc1nnc2cc(Cl)ncn12 48631382 572679324 /nfs/dbraw/zinc/67/93/24/572679324.db2.gz QCCJGUNZKLMBCU-UHFFFAOYSA-N 0 0 198.613 0.924 10 0 ACAERN CCOC(=O)/C(F)=C\[C@H](C)O 307868999 572679332 /nfs/dbraw/zinc/67/93/32/572679332.db2.gz IIGFRVSRXBRCLW-WHEKYOLUSA-N 0 0 162.160 0.784 10 0 ACAERN CCc1nnc([C@H]2CCC[NH2+]2)[nH]1 48630932 572679341 /nfs/dbraw/zinc/67/93/41/572679341.db2.gz LCHLZGRDNFHAPT-ZCFIWIBFSA-N 0 0 166.228 0.792 10 0 ACAERN CCc1nc(-c2cnn(C)c2N)n[nH]1 48630947 572680466 /nfs/dbraw/zinc/68/04/66/572680466.db2.gz ZPNKWXZODNFXJE-UHFFFAOYSA-N 0 0 192.226 0.350 10 0 ACAERN CCCS(=O)(=O)CCCOC 307866564 572679417 /nfs/dbraw/zinc/67/94/17/572679417.db2.gz JRAQTZTWYKUVJQ-UHFFFAOYSA-N 0 0 180.269 0.848 10 0 ACAERN CCc1nnc([C@@H]2C[C@H](OC)C[NH2+]2)[nH]1 48630937 572679536 /nfs/dbraw/zinc/67/95/36/572679536.db2.gz BXTWTZNJEIADRE-BQBZGAKWSA-N 0 0 196.254 0.417 10 0 ACAERN COC(=O)CC1(ON)CCC1 234533996 572679568 /nfs/dbraw/zinc/67/95/68/572679568.db2.gz HSAGTVFIFWHUTN-UHFFFAOYSA-N 0 0 159.185 0.363 10 0 ACAERN Cc1nnc(Cc2csc(N)n2)[nH]1 48630505 572679662 /nfs/dbraw/zinc/67/96/62/572679662.db2.gz PQGHVEMMWIOBAW-UHFFFAOYSA-N 0 0 195.251 0.743 10 0 ACAERN COC(=O)CCSC[C@H](C)CO 85137554 572679700 /nfs/dbraw/zinc/67/97/00/572679700.db2.gz FGEHZNIMGVRMLO-SSDOTTSWSA-N 0 0 192.280 0.911 10 0 ACAERN COc1cc(OC)c(OC=O)cc1O 238406265 572679702 /nfs/dbraw/zinc/67/97/02/572679702.db2.gz SEBXOJXZXCTQDW-UHFFFAOYSA-N 0 0 198.174 0.945 10 0 ACAERN CCc1nnc([C@@H]2CCC[NH2+]2)[nH]1 48630931 572679713 /nfs/dbraw/zinc/67/97/13/572679713.db2.gz LCHLZGRDNFHAPT-LURJTMIESA-N 0 0 166.228 0.792 10 0 ACAERN CCc1nnc(-c2c[nH]nc2N)[nH]1 48630809 572679748 /nfs/dbraw/zinc/67/97/48/572679748.db2.gz RWMLISQITZZCMK-UHFFFAOYSA-N 0 0 178.199 0.339 10 0 ACAERN C[C@H](CO)CSCc1ncon1 85139137 572679756 /nfs/dbraw/zinc/67/97/56/572679756.db2.gz MZKAOZFNQJFPAN-ZCFIWIBFSA-N 0 0 188.252 0.931 10 0 ACAERN Cc1nnc([C@H]2CCOC2)[nH]1 48628220 572679762 /nfs/dbraw/zinc/67/97/62/572679762.db2.gz XTJXFVJYGNCNJE-LURJTMIESA-N 0 0 153.185 0.617 10 0 ACAERN OCCCN1CC(C(F)(F)F)C1 308093466 572679769 /nfs/dbraw/zinc/67/97/69/572679769.db2.gz VYAPRUUYDAQSCA-UHFFFAOYSA-N 0 0 183.173 0.863 10 0 ACAERN O=C(OC[C@@H]1CCCO1)C(F)F 308094359 572679794 /nfs/dbraw/zinc/67/97/94/572679794.db2.gz WTRZACSPJMOECG-YFKPBYRVSA-N 0 0 180.150 0.974 10 0 ACAERN COCCON[C@@H]1CC[C@@H]1C 307866653 572679895 /nfs/dbraw/zinc/67/98/95/572679895.db2.gz JTMODOLRXIVYDK-JGVFFNPUSA-N 0 0 159.229 0.953 10 0 ACAERN CC[C@H](O)C(OC)[C@@H](O)CC 307866827 572679907 /nfs/dbraw/zinc/67/99/07/572679907.db2.gz GPPQWGSEFDWFCL-BQBZGAKWSA-N 0 0 162.229 0.543 10 0 ACAERN FCC[NH2+]CCn1cccn1 87689919 572679943 /nfs/dbraw/zinc/67/99/43/572679943.db2.gz RXDUFWCLDOLMPM-UHFFFAOYSA-N 0 0 157.192 0.442 10 0 ACAERN CC(=O)NCCSC[C@H](C)CO 85139293 572679944 /nfs/dbraw/zinc/67/99/44/572679944.db2.gz CIHQJRKLWMXXMT-SSDOTTSWSA-N 0 0 191.296 0.484 10 0 ACAERN O=c1[nH]ccn1CCOCC(F)F 236147243 572679920 /nfs/dbraw/zinc/67/99/20/572679920.db2.gz HKYCUSGEBXHZFA-UHFFFAOYSA-N 0 0 192.165 0.458 10 0 ACAERN FC(F)CONC(=S)NC1CC1 308093877 572680014 /nfs/dbraw/zinc/68/00/14/572680014.db2.gz WGPLOUWKBKHTDD-UHFFFAOYSA-N 0 0 196.222 0.810 10 0 ACAERN CNC(=O)[C@H](C)SC[C@@H](C)CO 85139016 572680016 /nfs/dbraw/zinc/68/00/16/572680016.db2.gz JWMRZGWNEZPMQZ-BQBZGAKWSA-N 0 0 191.296 0.483 10 0 ACAERN c1cc(C[NH2+][C@H]2C[C@H]3CC[C@@H]2O3)n[nH]1 87689746 572680017 /nfs/dbraw/zinc/68/00/17/572680017.db2.gz YFGJRUXWMRWHRP-UTLUCORTSA-N 0 0 193.250 0.819 10 0 ACAERN Cc1nc(-c2cnn(C)c2N)n[nH]1 48630492 572680032 /nfs/dbraw/zinc/68/00/32/572680032.db2.gz VQOWBMLNOGKEPU-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN Cn1nnc(CC(=O)CC(C)(C)C)n1 236148365 572680043 /nfs/dbraw/zinc/68/00/43/572680043.db2.gz DMWJIUBFSAJKKL-UHFFFAOYSA-N 0 0 196.254 0.758 10 0 ACAERN Cn1nnc(C[C@](C)(CO)C2CC2)n1 236148944 572680049 /nfs/dbraw/zinc/68/00/49/572680049.db2.gz JAQDEPPLRGBUIK-SECBINFHSA-N 0 0 196.254 0.161 10 0 ACAERN C/C=C\C(=O)N[C@@H]1C[C@@H]1CO 307869008 572680078 /nfs/dbraw/zinc/68/00/78/572680078.db2.gz KUIZDJHUZIGYKW-VZXHJCIISA-N 0 0 155.197 0.060 10 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/nfs/dbraw/zinc/68/03/47/572680347.db2.gz COGZPWPOQQZIIY-UHFFFAOYSA-N 0 0 166.106 0.492 10 0 ACAERN C[C@@H](CO)CSCc1ncno1 85139360 572680458 /nfs/dbraw/zinc/68/04/58/572680458.db2.gz SKDZKQHRBSRXNW-LURJTMIESA-N 0 0 188.252 0.931 10 0 ACAERN C[C@H](CO)CSc1ncc(N)cn1 85137740 572680890 /nfs/dbraw/zinc/68/08/90/572680890.db2.gz GEURMKYNJCZNBM-ZCFIWIBFSA-N 0 0 199.279 0.779 10 0 ACAERN CO[C@H](O)C(F)(F)C(F)(F)OC 238407614 572680922 /nfs/dbraw/zinc/68/09/22/572680922.db2.gz DSDDZHBXWZSCMS-VKHMYHEASA-N 0 0 192.108 0.826 10 0 ACAERN COC(=O)[C@H](C)/C=C\CCO 307869917 572683796 /nfs/dbraw/zinc/68/37/96/572683796.db2.gz IKIXNCJULDCHIF-YSCPKTQFSA-N 0 0 158.197 0.734 10 0 ACAERN COc1ccc2c(c1)nnn2N 48643385 572683797 /nfs/dbraw/zinc/68/37/97/572683797.db2.gz ZFKUQZAWEFUNRG-UHFFFAOYSA-N 0 0 164.168 0.154 10 0 ACAERN CCOCC(=O)N[C@H]1C[C@H]2CC[C@@H]1O2 87689859 572680974 /nfs/dbraw/zinc/68/09/74/572680974.db2.gz IHOJGGKQLZYYJW-VGMNWLOBSA-N 0 0 199.250 0.459 10 0 ACAERN COC[C@@H](O)CSC[C@H](C)CO 85138463 572680989 /nfs/dbraw/zinc/68/09/89/572680989.db2.gz SXRKDROPPJBZAZ-HTQZYQBOSA-N 0 0 194.296 0.355 10 0 ACAERN COC(=O)CCSC[C@@H](C)CO 85137553 572680994 /nfs/dbraw/zinc/68/09/94/572680994.db2.gz FGEHZNIMGVRMLO-ZETCQYMHSA-N 0 0 192.280 0.911 10 0 ACAERN COC(=O)[C@@](C)(O)c1nccnc1C 234534784 572681045 /nfs/dbraw/zinc/68/10/45/572681045.db2.gz QATXZNXOOOKWFE-VIFPVBQESA-N 0 0 196.206 0.166 10 0 ACAERN C[C@H](CO)CSCc1ncno1 85139361 572681091 /nfs/dbraw/zinc/68/10/91/572681091.db2.gz SKDZKQHRBSRXNW-ZCFIWIBFSA-N 0 0 188.252 0.931 10 0 ACAERN CCc1nnc([C@H]2C[C@H](OC)C[NH2+]2)[nH]1 48630938 572681110 /nfs/dbraw/zinc/68/11/10/572681110.db2.gz BXTWTZNJEIADRE-NKWVEPMBSA-N 0 0 196.254 0.417 10 0 ACAERN CO[C@H]1CCC[C@@](O)(CO)C1 234790992 572681126 /nfs/dbraw/zinc/68/11/26/572681126.db2.gz HFNYIFQKGREXNN-YUMQZZPRSA-N 0 0 160.213 0.299 10 0 ACAERN CO[C@@H](C)CCN1CN=NC1=S 308094338 572681149 /nfs/dbraw/zinc/68/11/49/572681149.db2.gz WRDPQIBKGAWIIM-LURJTMIESA-N 0 0 187.268 0.992 10 0 ACAERN C[C@@H](O)[C@@H](C)OC(=O)C(F)(F)F 238407200 572683805 /nfs/dbraw/zinc/68/38/05/572683805.db2.gz RKPQDLPLTBWVJD-QWWZWVQMSA-N 0 0 186.129 0.861 10 0 ACAERN CCOC[C@@H](O)Cc1nc(C)nn1C 689750616 572681304 /nfs/dbraw/zinc/68/13/04/572681304.db2.gz FLAVQLOGYVZHJD-QMMMGPOBSA-N 0 0 199.254 0.063 10 0 ACAERN CCS(=O)(=O)CCCN(C)C 307867566 572681360 /nfs/dbraw/zinc/68/13/60/572681360.db2.gz OJELDQDINCVMQP-UHFFFAOYSA-N 0 0 179.285 0.373 10 0 ACAERN CC(=O)N[C@H]1C[C@H]2CC[C@@H]1O2 87689830 572681384 /nfs/dbraw/zinc/68/13/84/572681384.db2.gz PLFWDFQLVCSKGG-CSMHCCOUSA-N 0 0 155.197 0.442 10 0 ACAERN Nc1cnnn1CCC[C@@H]1CCOC1 713459829 572681762 /nfs/dbraw/zinc/68/17/62/572681762.db2.gz BZERTGXUQVIOQX-MRVPVSSYSA-N 0 0 196.254 0.677 10 0 ACAERN C[C@@H](CCC(=O)N(C)C)[C@@H](C)O 238406429 572681589 /nfs/dbraw/zinc/68/15/89/572681589.db2.gz PCXAWVDEMXQROQ-JGVFFNPUSA-N 0 0 173.256 0.872 10 0 ACAERN CC(C)CCOC(=O)CN 48636058 572681596 /nfs/dbraw/zinc/68/15/96/572681596.db2.gz AITRQCFNHFNEKT-UHFFFAOYSA-N 0 0 145.202 0.534 10 0 ACAERN CCN(CCF)CC(=O)OC 87689915 572681606 /nfs/dbraw/zinc/68/16/06/572681606.db2.gz LZNCFGVHTQYGTB-UHFFFAOYSA-N 0 0 163.192 0.451 10 0 ACAERN N#CNCCCOCC1CC1 236156317 572681635 /nfs/dbraw/zinc/68/16/35/572681635.db2.gz HZEKSSBBWDRDGK-UHFFFAOYSA-N 0 0 154.213 0.874 10 0 ACAERN COC(=O)[C@@H](C)[C@@H](C)NO 234538733 572681685 /nfs/dbraw/zinc/68/16/85/572681685.db2.gz HVBNLOKYNXLHEB-CRCLSJGQSA-N 0 0 147.174 0.163 10 0 ACAERN C[C@@H](CCO)SC[C@H](C)C(N)=O 85145497 572681698 /nfs/dbraw/zinc/68/16/98/572681698.db2.gz LYVSTNDEBYLEET-BQBZGAKWSA-N 0 0 191.296 0.612 10 0 ACAERN OC1(c2cnco2)CC1 54346561 572681750 /nfs/dbraw/zinc/68/17/50/572681750.db2.gz RJXMXDBCCAGQLL-UHFFFAOYSA-N 0 0 125.127 0.656 10 0 ACAERN C[C@H](CS[C@H](C)CCO)C(N)=O 85145493 572681798 /nfs/dbraw/zinc/68/17/98/572681798.db2.gz LYVSTNDEBYLEET-RNFRBKRXSA-N 0 0 191.296 0.612 10 0 ACAERN CCC(CC)(C(N)=O)C(=O)NCl 307867170 572681950 /nfs/dbraw/zinc/68/19/50/572681950.db2.gz GZHGNPPEGNHYCN-UHFFFAOYSA-N 0 0 192.646 0.548 10 0 ACAERN CNC(=O)[C@@H](C)S[C@H](C)CCO 85145716 572681958 /nfs/dbraw/zinc/68/19/58/572681958.db2.gz VFKXRWMABVIRLT-RNFRBKRXSA-N 0 0 191.296 0.625 10 0 ACAERN C[C@@H](CCO)Sc1ncc(N)cn1 85142105 572682023 /nfs/dbraw/zinc/68/20/23/572682023.db2.gz SETYIFDICDJUMY-LURJTMIESA-N 0 0 199.279 0.922 10 0 ACAERN CCCCONC(=O)C=C(C)N 307868327 572682026 /nfs/dbraw/zinc/68/20/26/572682026.db2.gz DIDXEBXTRDAFJB-VOTSOKGWSA-N 0 0 172.228 0.697 10 0 ACAERN CNC(=O)CCS[C@@H](C)CCO 85146240 572682237 /nfs/dbraw/zinc/68/22/37/572682237.db2.gz CKPQERQKHHCOGT-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN C[C@H](CCO)Sc1ncc(N)cn1 85142107 572682322 /nfs/dbraw/zinc/68/23/22/572682322.db2.gz SETYIFDICDJUMY-ZCFIWIBFSA-N 0 0 199.279 0.922 10 0 ACAERN CCOC(=O)c1nnc(C)n1CC 71009385 572682365 /nfs/dbraw/zinc/68/23/65/572682365.db2.gz JEDPPWZPEXEPBT-UHFFFAOYSA-N 0 0 183.211 0.783 10 0 ACAERN COC(=O)/C=C\[C@H](C)[C@@H](C)O 307867995 572682377 /nfs/dbraw/zinc/68/23/77/572682377.db2.gz HJBOJEYYMMHPKM-SXGPTOSISA-N 0 0 158.197 0.733 10 0 ACAERN COC(=O)/C=C\c1ncco1 307870711 572682427 /nfs/dbraw/zinc/68/24/27/572682427.db2.gz PSQKHZCGYDMXMK-IHWYPQMZSA-N 0 0 153.137 0.861 10 0 ACAERN CCc1cnc2nc(CNO)nn2c1 214718099 572682438 /nfs/dbraw/zinc/68/24/38/572682438.db2.gz HTLIRHGOGWZKPA-UHFFFAOYSA-N 0 0 193.210 0.166 10 0 ACAERN C[C@@H](CCO)SC[C@@H](C)C(N)=O 85145490 572682529 /nfs/dbraw/zinc/68/25/29/572682529.db2.gz LYVSTNDEBYLEET-RQJHMYQMSA-N 0 0 191.296 0.612 10 0 ACAERN Cn1nnc(CNOC(C)(C)C)n1 236152510 572682521 /nfs/dbraw/zinc/68/25/21/572682521.db2.gz RDPVLWWDPOWFBL-UHFFFAOYSA-N 0 0 185.231 0.030 10 0 ACAERN Nc1cnnn1CCC[C@H]1CCOC1 713459831 572682552 /nfs/dbraw/zinc/68/25/52/572682552.db2.gz BZERTGXUQVIOQX-QMMMGPOBSA-N 0 0 196.254 0.677 10 0 ACAERN CO[C@@H]1CCN(c2ncc(N)cn2)C1 234790895 572682560 /nfs/dbraw/zinc/68/25/60/572682560.db2.gz BREXRWFTCNVCTK-MRVPVSSYSA-N 0 0 194.238 0.284 10 0 ACAERN CC(=O)O[C@H](C)[C@](C)(O)C(C)=O 238407669 572682605 /nfs/dbraw/zinc/68/26/05/572682605.db2.gz 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QVKMKASKYIZAOP-YUMQZZPRSA-N 0 0 194.296 0.498 10 0 ACAERN Cc1c(C2(O)CC2)cnn1C 54346345 572683112 /nfs/dbraw/zinc/68/31/12/572683112.db2.gz MHZPHSQYMVWCNS-UHFFFAOYSA-N 0 0 152.197 0.710 10 0 ACAERN COC[C@@H](O)CS[C@@H](C)CCO 85144912 572683148 /nfs/dbraw/zinc/68/31/48/572683148.db2.gz QVKMKASKYIZAOP-JGVFFNPUSA-N 0 0 194.296 0.498 10 0 ACAERN C[C@H](CCO)Sc1nnnn1C 85142868 572683196 /nfs/dbraw/zinc/68/31/96/572683196.db2.gz WETQXBYULCZQBC-RXMQYKEDSA-N 0 0 188.256 0.073 10 0 ACAERN CO[C@H]1CCC[C@@H]1n1nncc1N 713459761 572683226 /nfs/dbraw/zinc/68/32/26/572683226.db2.gz ALRAGAQKWZSBOL-BQBZGAKWSA-N 0 0 182.227 0.600 10 0 ACAERN CO[C@@H]1CCC[C@H]1n1nncc1N 713459765 572683306 /nfs/dbraw/zinc/68/33/06/572683306.db2.gz ALRAGAQKWZSBOL-RNFRBKRXSA-N 0 0 182.227 0.600 10 0 ACAERN CCOCCC1(O)CC1 54346535 572683341 /nfs/dbraw/zinc/68/33/41/572683341.db2.gz MHKPHXWFYDACET-UHFFFAOYSA-N 0 0 130.187 0.938 10 0 ACAERN CCOC(/C=C/C(N)=O)OCC 307868484 572683356 /nfs/dbraw/zinc/68/33/56/572683356.db2.gz IZWNGBUYLUUIJL-AATRIKPKSA-N 0 0 173.212 0.427 10 0 ACAERN C[C@@H](CCO)Sc1nnnn1C 85142867 572683398 /nfs/dbraw/zinc/68/33/98/572683398.db2.gz WETQXBYULCZQBC-YFKPBYRVSA-N 0 0 188.256 0.073 10 0 ACAERN Cc1nc2ncc(CN(C)O)cn2n1 214717945 572683404 /nfs/dbraw/zinc/68/34/04/572683404.db2.gz CNZUUVQOHWUKGK-UHFFFAOYSA-N 0 0 193.210 0.254 10 0 ACAERN C=C/C=C\CC[NH2+]C[C@@H](O)C(=O)[O-] 713456182 572683479 /nfs/dbraw/zinc/68/34/79/572683479.db2.gz RGZCDYBGVXSBTM-TUUFMJSCSA-N 0 0 185.223 0.154 10 0 ACAERN CCOC(=O)CN(CCF)C1CC1 87689896 572683482 /nfs/dbraw/zinc/68/34/82/572683482.db2.gz HJEYJYXOZKIENB-UHFFFAOYSA-N 0 0 189.230 0.983 10 0 ACAERN O=C(N[C@H]1C[C@H]2CC[C@@H]1O2)C1CC1 87689846 572683452 /nfs/dbraw/zinc/68/34/52/572683452.db2.gz LTGWLYNSLDCSJO-VGMNWLOBSA-N 0 0 181.235 0.833 10 0 ACAERN CNC(=O)CCS[C@H](C)CCO 85146242 572683509 /nfs/dbraw/zinc/68/35/09/572683509.db2.gz CKPQERQKHHCOGT-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN Cc1cnc(C2(O)CC2)cn1 54346686 572683578 /nfs/dbraw/zinc/68/35/78/572683578.db2.gz VIPXCHFCPHSNNB-UHFFFAOYSA-N 0 0 150.181 0.766 10 0 ACAERN NCC(=O)OCCOc1ccccc1 48639286 572683679 /nfs/dbraw/zinc/68/36/79/572683679.db2.gz URJJFIIQNAMENT-UHFFFAOYSA-N 0 0 195.218 0.567 10 0 ACAERN CCc1nc2ncc(CNO)cn2n1 214718172 572683694 /nfs/dbraw/zinc/68/36/94/572683694.db2.gz QVZMHZFGZBOXOS-UHFFFAOYSA-N 0 0 193.210 0.166 10 0 ACAERN O=C(CO)OC[C@@H]1CCCSC1 308094858 572683707 /nfs/dbraw/zinc/68/37/07/572683707.db2.gz XCANXGCIGDVMMM-ZETCQYMHSA-N 0 0 190.264 0.665 10 0 ACAERN COC[C@@H](O)CS[C@H](C)CCO 85144914 572683710 /nfs/dbraw/zinc/68/37/10/572683710.db2.gz QVKMKASKYIZAOP-HTQZYQBOSA-N 0 0 194.296 0.498 10 0 ACAERN CNC(=O)[C@@H](C)S[C@@H](C)CCO 85145715 572683719 /nfs/dbraw/zinc/68/37/19/572683719.db2.gz VFKXRWMABVIRLT-NKWVEPMBSA-N 0 0 191.296 0.625 10 0 ACAERN CNC(=O)[C@H](C)S[C@H](C)CCO 85145712 572683722 /nfs/dbraw/zinc/68/37/22/572683722.db2.gz VFKXRWMABVIRLT-RQJHMYQMSA-N 0 0 191.296 0.625 10 0 ACAERN O=C1C=CC(=O)N1CCOCC1CC1 236419646 572683866 /nfs/dbraw/zinc/68/38/66/572683866.db2.gz NIWNTVIJLUMDQK-UHFFFAOYSA-N 0 0 195.218 0.338 10 0 ACAERN CO[C@@H]1CCC[C@H]1Nc1nnc(N)o1 234793113 572683961 /nfs/dbraw/zinc/68/39/61/572683961.db2.gz XGSAZEPMPFXPRL-PHDIDXHHSA-N 0 0 198.226 0.631 10 0 ACAERN Cc1cnc2nc(CN(C)O)nn2c1 214717870 572683998 /nfs/dbraw/zinc/68/39/98/572683998.db2.gz KCHCULANSZMNRY-UHFFFAOYSA-N 0 0 193.210 0.254 10 0 ACAERN Nc1cnn(Cc2cnoc2)c1 37676439 572684092 /nfs/dbraw/zinc/68/40/92/572684092.db2.gz NQFXFMDVZWSGCK-UHFFFAOYSA-N 0 0 164.168 0.502 10 0 ACAERN CCCOC(=O)CN1CCC(=O)CC1 74373914 572684104 /nfs/dbraw/zinc/68/41/04/572684104.db2.gz ORSGPUZUAVOUSE-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CCc1nc(N)n(-c2ccccn2)n1 54404610 572684204 /nfs/dbraw/zinc/68/42/04/572684204.db2.gz NNKRHZHNKZCXRK-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC1=[NH+][C@@H]2CC[C@@H](C(=O)[O-])C[C@H]2N1C 253484539 572684279 /nfs/dbraw/zinc/68/42/79/572684279.db2.gz HZBNICMBQSSYBQ-IWSPIJDZSA-N 0 0 196.250 0.972 10 0 ACAERN O=c1ncccn1COCC1CC1 236421375 572684303 /nfs/dbraw/zinc/68/43/03/572684303.db2.gz DPYYKPUJRGXUOS-UHFFFAOYSA-N 0 0 180.207 0.627 10 0 ACAERN O=C(CO)OC[C@H]1CCCSC1 308094857 572684321 /nfs/dbraw/zinc/68/43/21/572684321.db2.gz XCANXGCIGDVMMM-SSDOTTSWSA-N 0 0 190.264 0.665 10 0 ACAERN Nc1ccn(Cc2cnoc2)n1 37676451 572684334 /nfs/dbraw/zinc/68/43/34/572684334.db2.gz WSDLBBXIVOUSKH-UHFFFAOYSA-N 0 0 164.168 0.502 10 0 ACAERN C[C@H](C[N@@H+]1CCNC[C@H]1C)C(=O)[O-] 54372016 572684383 /nfs/dbraw/zinc/68/43/83/572684383.db2.gz DFNGADFBZKAAAA-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN OCCCc1ncco1 116345867 572684844 /nfs/dbraw/zinc/68/48/44/572684844.db2.gz BMFGDEJXSARJJN-UHFFFAOYSA-N 0 0 127.143 0.600 10 0 ACAERN Cn1nnc(C[C@@H](CO)C(C)(C)C)n1 236155352 572684440 /nfs/dbraw/zinc/68/44/40/572684440.db2.gz DXVFJXQQUSHUEH-ZETCQYMHSA-N 0 0 198.270 0.407 10 0 ACAERN CC1=[NH+][C@@H]2CC[C@@H](C(=O)[O-])C[C@H]2N1 253483944 572684448 /nfs/dbraw/zinc/68/44/48/572684448.db2.gz CLGVQRZXOJFELI-BWZBUEFSSA-N 0 0 182.223 0.630 10 0 ACAERN NC(=S)NCCCn1cccc1 308094870 572684867 /nfs/dbraw/zinc/68/48/67/572684867.db2.gz XEKPOVNGYZKIMC-UHFFFAOYSA-N 0 0 183.280 0.711 10 0 ACAERN Cc1ccc(-n2cc(C)c(N)n2)nn1 54404881 572684551 /nfs/dbraw/zinc/68/45/51/572684551.db2.gz GJGPRGSGTDGTNP-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CNC(=O)[C@H](C)S[C@@H](C)CCO 85145710 572684563 /nfs/dbraw/zinc/68/45/63/572684563.db2.gz VFKXRWMABVIRLT-BQBZGAKWSA-N 0 0 191.296 0.625 10 0 ACAERN C=C/C=C\CC[NH2+]C[C@H](O)C(=O)[O-] 713456184 572684586 /nfs/dbraw/zinc/68/45/86/572684586.db2.gz RGZCDYBGVXSBTM-VEMNSZJBSA-N 0 0 185.223 0.154 10 0 ACAERN C=C/C=C/CC[NH2+]C[C@H](O)C(=O)[O-] 713456179 572684590 /nfs/dbraw/zinc/68/45/90/572684590.db2.gz RGZCDYBGVXSBTM-RTMURIBGSA-N 0 0 185.223 0.154 10 0 ACAERN C[C@@H]1[C@@H]([NH3+])[C@@H](C(=O)[O-])CCN1C1CC1 253484525 572684605 /nfs/dbraw/zinc/68/46/05/572684605.db2.gz HXCFIWHSBMWNDJ-BWVDBABLSA-N 0 0 198.266 0.271 10 0 ACAERN COC[C@H](O)CS[C@H](C)CCO 85144919 572684678 /nfs/dbraw/zinc/68/46/78/572684678.db2.gz QVKMKASKYIZAOP-SFYZADRCSA-N 0 0 194.296 0.498 10 0 ACAERN C=C/C=C/CC[NH2+]C[C@@H](O)C(=O)[O-] 713456178 572684702 /nfs/dbraw/zinc/68/47/02/572684702.db2.gz RGZCDYBGVXSBTM-MPJRPATESA-N 0 0 185.223 0.154 10 0 ACAERN CC[C@@H](/C=C/CO)OCOC 307870145 572684715 /nfs/dbraw/zinc/68/47/15/572684715.db2.gz IZQNUGPOQUBMKU-ZJELKQJVSA-N 0 0 160.213 0.934 10 0 ACAERN CO[C@@H]1CCN(c2nccc(N)n2)C1 234792643 572684722 /nfs/dbraw/zinc/68/47/22/572684722.db2.gz VMBDHGGSTFFIDK-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN CO[C@H]1CCC[C@H]1n1nncc1N 713459769 572684763 /nfs/dbraw/zinc/68/47/63/572684763.db2.gz ALRAGAQKWZSBOL-RQJHMYQMSA-N 0 0 182.227 0.600 10 0 ACAERN COC(=O)CCCn1ccc(N)n1 37418596 572684778 /nfs/dbraw/zinc/68/47/78/572684778.db2.gz PBUKPHOMFLEWDK-UHFFFAOYSA-N 0 0 183.211 0.419 10 0 ACAERN CC(=O)NCCS[C@H](C)CCO 85146133 572684840 /nfs/dbraw/zinc/68/48/40/572684840.db2.gz DWBHHJLNKZGMOL-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CC[C@H](OC)[C@@H](O)[C@H]1CCOC1 253176715 572684841 /nfs/dbraw/zinc/68/48/41/572684841.db2.gz PWWTVSUDEVPYQT-CIUDSAMLSA-N 0 0 174.240 0.809 10 0 ACAERN C/C=C(\NC(C)=O)C(C)(C)O 307870255 572684937 /nfs/dbraw/zinc/68/49/37/572684937.db2.gz VURSUAJMHJFAHN-ALCCZGGFSA-N 0 0 157.213 0.797 10 0 ACAERN CC(=O)NCCS[C@@H](C)CCO 85146130 572684941 /nfs/dbraw/zinc/68/49/41/572684941.db2.gz DWBHHJLNKZGMOL-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN CC[C@@H](CO)Nc1ncccc1CO 74370718 572684960 /nfs/dbraw/zinc/68/49/60/572684960.db2.gz SMSCUVFXJGAMPU-VIFPVBQESA-N 0 0 196.250 0.757 10 0 ACAERN C[C@H]1CNCC[N@H+]1[C@@H](C)CC(=O)[O-] 54372014 572684981 /nfs/dbraw/zinc/68/49/81/572684981.db2.gz OFXIYPFYDHQGTR-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN CO[C@H]1CCC[C@H](NO)C1 234797465 572684992 /nfs/dbraw/zinc/68/49/92/572684992.db2.gz YEYMVIWDSUUQBD-BQBZGAKWSA-N 0 0 145.202 0.923 10 0 ACAERN O=C(OCCO)C1=COCCC1 308094901 572685011 /nfs/dbraw/zinc/68/50/11/572685011.db2.gz XHMGRKLPXIOWTQ-UHFFFAOYSA-N 0 0 172.180 0.216 10 0 ACAERN Cl/C=C\CNCc1ncon1 307870051 572685031 /nfs/dbraw/zinc/68/50/31/572685031.db2.gz IRCVGJKSMFBGPJ-UPHRSURJSA-N 0 0 173.603 0.912 10 0 ACAERN Cc1ccc(-n2nc(N)cc2C)nn1 54404756 572685121 /nfs/dbraw/zinc/68/51/21/572685121.db2.gz MFKNCZWGSQXPPT-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN COC1CC(O)(Cc2ccn(C)n2)C1 234795389 572685135 /nfs/dbraw/zinc/68/51/35/572685135.db2.gz VGBFVWOVZPZOPY-UHFFFAOYSA-N 0 0 196.250 0.503 10 0 ACAERN CN1CCC(=S)NC1=S 207828203 572685153 /nfs/dbraw/zinc/68/51/53/572685153.db2.gz GPPQFUJPDGBOQF-UHFFFAOYSA-N 0 0 160.267 0.524 10 0 ACAERN COC1CC(O)([C@H]2CCOC2)C1 234798344 572685165 /nfs/dbraw/zinc/68/51/65/572685165.db2.gz BXFOLKSZGRRJPB-UEJVZZJDSA-N 0 0 172.224 0.563 10 0 ACAERN COC(=O)[C@@H](C)/C=C\CCO 307869914 572685215 /nfs/dbraw/zinc/68/52/15/572685215.db2.gz IKIXNCJULDCHIF-GLCRXLCDSA-N 0 0 158.197 0.734 10 0 ACAERN COC1CC(O)(Cc2nccn2C)C1 234796292 572685235 /nfs/dbraw/zinc/68/52/35/572685235.db2.gz ILXGIKPZGAWNKH-UHFFFAOYSA-N 0 0 196.250 0.503 10 0 ACAERN C[C@@H]1[C@@H]2[C@H](C[N@@H+]1C)[C@H]2C(=O)[O-] 253484595 572685279 /nfs/dbraw/zinc/68/52/79/572685279.db2.gz IIBFANCQQCHUAI-XZBKPIIZSA-N 0 0 155.197 0.267 10 0 ACAERN C[C@@H]1[C@H]([NH3+])[C@@H](C(=O)[O-])CCN1C1CC1 253484526 572685287 /nfs/dbraw/zinc/68/52/87/572685287.db2.gz HXCFIWHSBMWNDJ-YEPSODPASA-N 0 0 198.266 0.271 10 0 ACAERN C(=C\c1ncc[nH]1)\c1cnon1 307869877 572685289 /nfs/dbraw/zinc/68/52/89/572685289.db2.gz GTPPKTPTLYLSDC-UPHRSURJSA-N 0 0 162.152 0.963 10 0 ACAERN CO[C@H]1CCC[C@]2(CC(=O)NC2=O)C1 234792068 572685300 /nfs/dbraw/zinc/68/53/00/572685300.db2.gz RMWHPQRVJVOTNW-OIBJUYFYSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@H]1[C@@H](C(=O)[O-])CC[C@H]1[NH3+] 253483764 572685321 /nfs/dbraw/zinc/68/53/21/572685321.db2.gz AYAPVHAQSHOXQP-HCWXCVPCSA-N 0 0 143.186 0.444 10 0 ACAERN COc1cc(ON)cc(OC)c1OC 238408745 572685327 /nfs/dbraw/zinc/68/53/27/572685327.db2.gz UCQOJWCKOCBXRV-UHFFFAOYSA-N 0 0 199.206 0.965 10 0 ACAERN O=C1[C@H](O)CC=CCC[C@H]1O 307869447 572685348 /nfs/dbraw/zinc/68/53/48/572685348.db2.gz PHKDUZNYBFGWPO-RNFRBKRXSA-N 0 0 156.181 0.017 10 0 ACAERN CC[C@H](OC)[C@H](O)[C@H]1CCOC1 253176716 572685364 /nfs/dbraw/zinc/68/53/64/572685364.db2.gz PWWTVSUDEVPYQT-XHNCKOQMSA-N 0 0 174.240 0.809 10 0 ACAERN CCc1n[nH]c(CO)c1C 66111387 572685373 /nfs/dbraw/zinc/68/53/73/572685373.db2.gz IZXWJAGKYXSXOT-UHFFFAOYSA-N 0 0 140.186 0.773 10 0 ACAERN CC[C@@H](C(=O)OC)N1CCC(=O)CC1 74373943 572685376 /nfs/dbraw/zinc/68/53/76/572685376.db2.gz RZQRSDALFGZPHT-VIFPVBQESA-N 0 0 199.250 0.603 10 0 ACAERN COC1CC(Nc2nnc(CN)o2)C1 234786091 572685394 /nfs/dbraw/zinc/68/53/94/572685394.db2.gz AVJUSFTZSWDQNU-UHFFFAOYSA-N 0 0 198.226 0.118 10 0 ACAERN O=C1CNCN1CCCOCC1CC1 236417288 572685432 /nfs/dbraw/zinc/68/54/32/572685432.db2.gz LLMJMFSAILPRAY-UHFFFAOYSA-N 0 0 198.266 0.192 10 0 ACAERN O=c1ccncn1COCC1CC1 236420958 572685480 /nfs/dbraw/zinc/68/54/80/572685480.db2.gz GCLQQTFFAIULGD-UHFFFAOYSA-N 0 0 180.207 0.627 10 0 ACAERN CC(=O)N/C=C\CCCCO 307870215 572685507 /nfs/dbraw/zinc/68/55/07/572685507.db2.gz UIRNZYORKHTSGN-XQRVVYSFSA-N 0 0 157.213 0.799 10 0 ACAERN CCCc1nc(N)nc(C)c1C(N)=O 66135687 572688381 /nfs/dbraw/zinc/68/83/81/572688381.db2.gz FNNNNZBAUMULQM-UHFFFAOYSA-N 0 0 194.238 0.419 10 0 ACAERN CC1=[NH+][C@@H]2CC[C@H](C(=O)[O-])C[C@H]2N1C 253484538 572685600 /nfs/dbraw/zinc/68/56/00/572685600.db2.gz HZBNICMBQSSYBQ-DJLDLDEBSA-N 0 0 196.250 0.972 10 0 ACAERN CCn1cncc1[C@H]([NH2+]C)C(=O)[O-] 85184737 572685731 /nfs/dbraw/zinc/68/57/31/572685731.db2.gz JADXEYQQBGWLMV-ZETCQYMHSA-N 0 0 183.211 0.248 10 0 ACAERN OCCCNc1ncccc1CO 74370644 572685763 /nfs/dbraw/zinc/68/57/63/572685763.db2.gz OJTFCAVNWATDHO-UHFFFAOYSA-N 0 0 182.223 0.368 10 0 ACAERN Cn1nnc(C[C@H](CO)C(C)(C)C)n1 236161409 572685779 /nfs/dbraw/zinc/68/57/79/572685779.db2.gz DXVFJXQQUSHUEH-SSDOTTSWSA-N 0 0 198.270 0.407 10 0 ACAERN O=Cc1cn(CCn2ccnc2)cn1 236419415 572685786 /nfs/dbraw/zinc/68/57/86/572685786.db2.gz BWUGATNSRZBILY-UHFFFAOYSA-N 0 0 190.206 0.592 10 0 ACAERN CC[C@H](/C=C/CO)OCOC 307870144 572685879 /nfs/dbraw/zinc/68/58/79/572685879.db2.gz IZQNUGPOQUBMKU-WTSVBCDHSA-N 0 0 160.213 0.934 10 0 ACAERN CCc1nc(N)n(-c2ccncc2)n1 54404635 572685887 /nfs/dbraw/zinc/68/58/87/572685887.db2.gz VKWFMOVXADBUQS-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN C[C@@H]1[C@H]([NH3+])CC[C@H]1C(=O)[O-] 253483765 572685907 /nfs/dbraw/zinc/68/59/07/572685907.db2.gz AYAPVHAQSHOXQP-KVQBGUIXSA-N 0 0 143.186 0.444 10 0 ACAERN CCn1cncc1[C@@H]([NH2+]C)C(=O)[O-] 85184739 572685994 /nfs/dbraw/zinc/68/59/94/572685994.db2.gz JADXEYQQBGWLMV-SSDOTTSWSA-N 0 0 183.211 0.248 10 0 ACAERN CC(=O)N/C(=C\C(N)=O)C(C)C 307869688 572686018 /nfs/dbraw/zinc/68/60/18/572686018.db2.gz GEOAVJQRYDNZPX-DAXSKMNVSA-N 0 0 170.212 0.148 10 0 ACAERN CC[C@@H](/C=C\CO)OCOC 307870142 572686082 /nfs/dbraw/zinc/68/60/82/572686082.db2.gz IZQNUGPOQUBMKU-LGYSABEFSA-N 0 0 160.213 0.934 10 0 ACAERN O=Cc1cn(CCn2cccn2)cn1 236419402 572686114 /nfs/dbraw/zinc/68/61/14/572686114.db2.gz VKYUCOIBFSDMMU-UHFFFAOYSA-N 0 0 190.206 0.592 10 0 ACAERN CC(C)Oc1nccnc1C(=N)N 54380519 572686146 /nfs/dbraw/zinc/68/61/46/572686146.db2.gz CJWILRDUBMWNOK-UHFFFAOYSA-N 0 0 180.211 0.548 10 0 ACAERN CO[C@H]1CCC[C@@]2(C1)OC(N)=NC2=O 234793657 572686162 /nfs/dbraw/zinc/68/61/62/572686162.db2.gz XDAHGSCEAVMADL-RCOVLWMOSA-N 0 0 198.222 0.186 10 0 ACAERN CO[C@H](O)C(=O)Oc1ccccc1 238407427 572686554 /nfs/dbraw/zinc/68/65/54/572686554.db2.gz CABDTASLSWTCGW-QMMMGPOBSA-N 0 0 182.175 0.557 10 0 ACAERN COC1CC(Nc2nn(C)cc2N)C1 234785805 572686256 /nfs/dbraw/zinc/68/62/56/572686256.db2.gz KHKHUCDMGSPAIV-UHFFFAOYSA-N 0 0 196.254 0.592 10 0 ACAERN [NH3+]C[C@H](Sc1ncco1)C(=O)[O-] 236161516 572686556 /nfs/dbraw/zinc/68/65/56/572686556.db2.gz RMFUVKXMPFKTKS-BYPYZUCNSA-N 0 0 188.208 0.179 10 0 ACAERN CC(=O)O[C@H](C)[C@@](C)(O)C(C)=O 238407207 572686340 /nfs/dbraw/zinc/68/63/40/572686340.db2.gz FUENVJPFFNDWHF-SVRRBLITSA-N 0 0 174.196 0.278 10 0 ACAERN CCN(C)c1nccnc1C(N)=S 54397173 572686559 /nfs/dbraw/zinc/68/65/59/572686559.db2.gz HTMQNTGOFNKUGF-UHFFFAOYSA-N 0 0 196.279 0.567 10 0 ACAERN CO[C@H]1CCC[C@@]2(C1)NC(=O)N=C2N 234793164 572686365 /nfs/dbraw/zinc/68/63/65/572686365.db2.gz GDPIEQLOVPMOPD-RCOVLWMOSA-N 0 0 197.238 0.395 10 0 ACAERN C[C@@H]1C[NH2+][C@@H](CC(=O)[O-])C1 21986749 572686373 /nfs/dbraw/zinc/68/63/73/572686373.db2.gz QYPYZJSBXJHQSE-NTSWFWBYSA-N 0 0 143.186 0.459 10 0 ACAERN CCn1cncc1[C@@H](NC)C(=O)OC 85184770 572686444 /nfs/dbraw/zinc/68/64/44/572686444.db2.gz ANDORIJZZAYGHK-MRVPVSSYSA-N 0 0 197.238 0.337 10 0 ACAERN C[C@@H](NN(C)C)c1ccnn1C 235202482 572686449 /nfs/dbraw/zinc/68/64/49/572686449.db2.gz HGJTZINSSQKEJP-SSDOTTSWSA-N 0 0 168.244 0.547 10 0 ACAERN CC[C@H](/C=C\CO)OCOC 307870143 572686505 /nfs/dbraw/zinc/68/65/05/572686505.db2.gz IZQNUGPOQUBMKU-PULIVWKDSA-N 0 0 160.213 0.934 10 0 ACAERN CC(=O)O[C@H](C)c1nccnc1C=O 238407921 572686584 /nfs/dbraw/zinc/68/65/84/572686584.db2.gz FYZYTQLKSCDKNM-ZCFIWIBFSA-N 0 0 194.190 0.913 10 0 ACAERN CO[C@H]1CCC[C@@]2(C1)NCCNC2=O 234793282 572686592 /nfs/dbraw/zinc/68/65/92/572686592.db2.gz JDDDLDBTUHJMLT-WPRPVWTQSA-N 0 0 198.266 0.034 10 0 ACAERN CCc1nc(N)n(-c2ncccn2)n1 54404631 572686652 /nfs/dbraw/zinc/68/66/52/572686652.db2.gz WDRBNXBZJWWVED-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN CCOC(=O)[C@H](N)c1cncn1CC 85184783 572686685 /nfs/dbraw/zinc/68/66/85/572686685.db2.gz WXUZLBCRAMRLOE-MRVPVSSYSA-N 0 0 197.238 0.466 10 0 ACAERN CC[C@H](CO)Nc1ncccc1CO 74370720 572686689 /nfs/dbraw/zinc/68/66/89/572686689.db2.gz SMSCUVFXJGAMPU-SECBINFHSA-N 0 0 196.250 0.757 10 0 ACAERN CC[C@@H](NC(N)=O)C(=O)OC(C)C 393544854 572686697 /nfs/dbraw/zinc/68/66/97/572686697.db2.gz GNIFJOLIZRCHLU-ZCFIWIBFSA-N 0 0 188.227 0.385 10 0 ACAERN COC1CC(Nc2ncncc2N)C1 234785691 572686779 /nfs/dbraw/zinc/68/67/79/572686779.db2.gz YAUYYSBPOUHUKZ-UHFFFAOYSA-N 0 0 194.238 0.648 10 0 ACAERN CC[C@H](C(=O)OC)N1CCC(=O)CC1 74373948 572686786 /nfs/dbraw/zinc/68/67/86/572686786.db2.gz RZQRSDALFGZPHT-SECBINFHSA-N 0 0 199.250 0.603 10 0 ACAERN COc1c(CC(C)C)nc[nH]c1=O 234786116 572686875 /nfs/dbraw/zinc/68/68/75/572686875.db2.gz YOKPCMHJYBHFJM-UHFFFAOYSA-N 0 0 182.223 0.977 10 0 ACAERN CC(C)OCCn1cc(N)ccc1=O 37065731 572686963 /nfs/dbraw/zinc/68/69/63/572686963.db2.gz NKUQPBLZSPHULQ-UHFFFAOYSA-N 0 0 196.250 0.856 10 0 ACAERN CO[C@H](C)C[C@H](O)[C@H]1CCOC1 252808769 572686987 /nfs/dbraw/zinc/68/69/87/572686987.db2.gz DUPJGZSAHHMVBG-VGMNWLOBSA-N 0 0 174.240 0.809 10 0 ACAERN C[C@H]1CNCC[N@H+]1C[C@@H](C)C(=O)[O-] 54372018 572686991 /nfs/dbraw/zinc/68/69/91/572686991.db2.gz DFNGADFBZKAAAA-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN CO[C@@H]1CCN(c2nccnc2N)C1 234794447 572687056 /nfs/dbraw/zinc/68/70/56/572687056.db2.gz SRUIFGJWALREBT-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN CCSc1nccnc1C(=N)N 54381125 572687083 /nfs/dbraw/zinc/68/70/83/572687083.db2.gz AFTHICDTYJXLEX-UHFFFAOYSA-N 0 0 182.252 0.873 10 0 ACAERN COC(=O)/C=C\[S@](=O)C(C)C 307871171 572687172 /nfs/dbraw/zinc/68/71/72/572687172.db2.gz JGLAULZQDKXUNI-WYGGZMRJSA-N 0 0 176.237 0.830 10 0 ACAERN CC[C@H](OC)[C@H](NN)[C@H]1CCOC1 253007632 572687205 /nfs/dbraw/zinc/68/72/05/572687205.db2.gz OTEPOBMIEIBVPA-XHNCKOQMSA-N 0 0 188.271 0.280 10 0 ACAERN C[C@@H]1OCC[C@@H]1CN1C(=O)C=CC1=O 235307723 572687215 /nfs/dbraw/zinc/68/72/15/572687215.db2.gz LCHANKKOWGWKFY-JGVFFNPUSA-N 0 0 195.218 0.336 10 0 ACAERN CCc1nc(N)nc(C)c1C(N)=O 66135672 572687234 /nfs/dbraw/zinc/68/72/34/572687234.db2.gz YACKAYBDKQSZJN-UHFFFAOYSA-N 0 0 180.211 0.029 10 0 ACAERN CCn1cncc1[C@H](N)C(=O)OC 85184780 572687265 /nfs/dbraw/zinc/68/72/65/572687265.db2.gz FSKGYZFXMGVRNK-ZETCQYMHSA-N 0 0 183.211 0.076 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@H]1CCOC1 252958481 572687297 /nfs/dbraw/zinc/68/72/97/572687297.db2.gz LJYMKIJJLIRRQL-XHNCKOQMSA-N 0 0 174.240 0.666 10 0 ACAERN C[C@H](C1CC1)[C@@H](NN)[C@H]1CCOC1 253012233 572687385 /nfs/dbraw/zinc/68/73/85/572687385.db2.gz SORFXACGTMFTQB-FKTZTGRPSA-N 0 0 184.283 0.901 10 0 ACAERN NC(=O)c1cc(C2CC2)nc(N)n1 66138824 572687397 /nfs/dbraw/zinc/68/73/97/572687397.db2.gz NFEFNSSAASRVKW-UHFFFAOYSA-N 0 0 178.195 0.035 10 0 ACAERN CC(=O)O[C@H](C)n1cnc(C=O)c1 238408007 572687452 /nfs/dbraw/zinc/68/74/52/572687452.db2.gz VFUSEKGJSFQBOQ-ZCFIWIBFSA-N 0 0 182.179 0.777 10 0 ACAERN NC(=O)S(=O)(=O)c1ccccc1 116438505 572688928 /nfs/dbraw/zinc/68/89/28/572688928.db2.gz ODMCCVMINGKHNX-UHFFFAOYSA-N 0 0 185.204 0.539 10 0 ACAERN OCCSc1ccc(CO)cn1 87720414 572688929 /nfs/dbraw/zinc/68/89/29/572688929.db2.gz FFVMDVADQWUIKF-UHFFFAOYSA-N 0 0 185.248 0.658 10 0 ACAERN Nc1cnnn1CCCCCO 713462291 572687517 /nfs/dbraw/zinc/68/75/17/572687517.db2.gz WSLZSUIZVHUZNV-UHFFFAOYSA-N 0 0 170.216 0.023 10 0 ACAERN COC(=O)C(CF)CF 116409697 572687521 /nfs/dbraw/zinc/68/75/21/572687521.db2.gz VWDDMFRVPWQWAB-UHFFFAOYSA-N 0 0 138.113 0.715 10 0 ACAERN CC(C)(C)Oc1nccnc1C(=N)N 54380714 572687551 /nfs/dbraw/zinc/68/75/51/572687551.db2.gz CEVZBIGYJFLVCX-UHFFFAOYSA-N 0 0 194.238 0.938 10 0 ACAERN C[C@H](O)C[C@@H]1CN(C)[C@H](C)CC1=O 253484298 572687630 /nfs/dbraw/zinc/68/76/30/572687630.db2.gz GGORDQUGLPOGOX-HRDYMLBCSA-N 0 0 185.267 0.667 10 0 ACAERN NC(=O)c1nc(N)nc2c1CCCC2 66138829 572687645 /nfs/dbraw/zinc/68/76/45/572687645.db2.gz DEVKICYDNHJCIA-UHFFFAOYSA-N 0 0 192.222 0.037 10 0 ACAERN C[C@@H]([NH3+])[C@@H](C(=O)[O-])[C@@H](O)C(C)(C)C 238408480 572687668 /nfs/dbraw/zinc/68/76/68/572687668.db2.gz IMSBGZGRWPMBIC-FSDSQADBSA-N 0 0 189.255 0.441 10 0 ACAERN C[C@H]1C[NH2+][C@@H](CC(=O)[O-])C1 21986751 572687670 /nfs/dbraw/zinc/68/76/70/572687670.db2.gz QYPYZJSBXJHQSE-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN CC(=O)OC[C@H](C)CCC(N)=O 238408465 572687693 /nfs/dbraw/zinc/68/76/93/572687693.db2.gz UEQKWKJLNDIBSC-ZCFIWIBFSA-N 0 0 173.212 0.451 10 0 ACAERN CCC(=O)OCCC1(O)CC1 307871026 572687707 /nfs/dbraw/zinc/68/77/07/572687707.db2.gz LGNFHCKMFKEJCF-UHFFFAOYSA-N 0 0 158.197 0.855 10 0 ACAERN CCc1nc(N)nc(C)c1C(=O)NC 66135878 572687734 /nfs/dbraw/zinc/68/77/34/572687734.db2.gz QYMOXYNMVSLDKI-UHFFFAOYSA-N 0 0 194.238 0.289 10 0 ACAERN COCCOc1ccc(N)c(N)c1 66153849 572687793 /nfs/dbraw/zinc/68/77/93/572687793.db2.gz QVPUFANJOMCUMA-UHFFFAOYSA-N 0 0 182.223 0.876 10 0 ACAERN CCCn1cncc1CN1CC(O)C1 85192627 572690447 /nfs/dbraw/zinc/69/04/47/572690447.db2.gz KQMUDKPWAHNAME-UHFFFAOYSA-N 0 0 195.266 0.470 10 0 ACAERN C[C@H]1C[NH2+][C@H](CC(=O)[O-])C1 21986755 572687896 /nfs/dbraw/zinc/68/78/96/572687896.db2.gz QYPYZJSBXJHQSE-RITPCOANSA-N 0 0 143.186 0.459 10 0 ACAERN Cc1ocnc1Cn1nncc1N 713461654 572687979 /nfs/dbraw/zinc/68/79/79/572687979.db2.gz AESLPOPCUNEQPL-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN COc1cc(CO)cc(CCO)c1 238408062 572688019 /nfs/dbraw/zinc/68/80/19/572688019.db2.gz LEVWVXWPWUJLLP-UHFFFAOYSA-N 0 0 182.219 0.722 10 0 ACAERN COc1cc(CO)cc(CO)c1OC 238408088 572688036 /nfs/dbraw/zinc/68/80/36/572688036.db2.gz HDNPEVJHSNTRSB-UHFFFAOYSA-N 0 0 198.218 0.688 10 0 ACAERN CCn1cncc1[C@@H](N)C(=O)OC 85184781 572688040 /nfs/dbraw/zinc/68/80/40/572688040.db2.gz FSKGYZFXMGVRNK-SSDOTTSWSA-N 0 0 183.211 0.076 10 0 ACAERN CCO[C@H](C)[C@@H](NN)[C@H]1CCOC1 252996982 572688043 /nfs/dbraw/zinc/68/80/43/572688043.db2.gz MAMSUBIRWGVFGG-HRDYMLBCSA-N 0 0 188.271 0.280 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cncn1C1CC1 85189673 572691001 /nfs/dbraw/zinc/69/10/01/572691001.db2.gz JYMBHHNYRWGADT-ZETCQYMHSA-N 0 0 195.222 0.693 10 0 ACAERN O=Cc1ccc(OCCCO)nc1 87718188 572688106 /nfs/dbraw/zinc/68/81/06/572688106.db2.gz FNYKNJFOQGVVCW-UHFFFAOYSA-N 0 0 181.191 0.655 10 0 ACAERN CCOC[C@@H](C)Nc1cncc(N)n1 87724305 572688122 /nfs/dbraw/zinc/68/81/22/572688122.db2.gz OEEJZXZNPMXWDD-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN CCn1cncc1[C@H](NC)C(=O)OC 85184769 572688187 /nfs/dbraw/zinc/68/81/87/572688187.db2.gz ANDORIJZZAYGHK-QMMMGPOBSA-N 0 0 197.238 0.337 10 0 ACAERN [NH3+][C@H](Cc1cncn1C1CC1)C(=O)[O-] 85189644 572691233 /nfs/dbraw/zinc/69/12/33/572691233.db2.gz ULYKYTMRIBFJRA-MRVPVSSYSA-N 0 0 195.222 0.172 10 0 ACAERN C[C@H]1CC[C@H](CC(=O)[O-])[NH2+]C1 21986804 572688356 /nfs/dbraw/zinc/68/83/56/572688356.db2.gz XWQPOWNMVPBGIO-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN CO[C@@H]1CCN(c2ncncc2N)C1 234795892 572688374 /nfs/dbraw/zinc/68/83/74/572688374.db2.gz VLVQNLQFSPRTOR-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN CO[C@H](C)C[C@H](NN)[C@H]1CCOC1 253002863 572688454 /nfs/dbraw/zinc/68/84/54/572688454.db2.gz KUTFGIYVLHCLPE-VGMNWLOBSA-N 0 0 188.271 0.280 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])c1cncn1CC 85184742 572688461 /nfs/dbraw/zinc/68/84/61/572688461.db2.gz UOAYIPYTRXUWFG-MRVPVSSYSA-N 0 0 197.238 0.638 10 0 ACAERN COC(=O)/C=C\[S@@](=O)C(C)C 307871167 572688468 /nfs/dbraw/zinc/68/84/68/572688468.db2.gz JGLAULZQDKXUNI-DOGVGXBMSA-N 0 0 176.237 0.830 10 0 ACAERN Cc1cc(C=O)cnc1N(C)CCO 87717644 572688497 /nfs/dbraw/zinc/68/84/97/572688497.db2.gz BNDXQAFOURFLSL-UHFFFAOYSA-N 0 0 194.234 0.631 10 0 ACAERN C[C@H](C1CC1)[C@H](NN)[C@H]1CCOC1 253012234 572688510 /nfs/dbraw/zinc/68/85/10/572688510.db2.gz SORFXACGTMFTQB-JEZHCXPESA-N 0 0 184.283 0.901 10 0 ACAERN CN1CC(=O)N(C2CC2)C1=O 54457355 572688623 /nfs/dbraw/zinc/68/86/23/572688623.db2.gz MPEDUNPUFAONFI-UHFFFAOYSA-N 0 0 154.169 0.043 10 0 ACAERN CC(C)N(CCO)c1cncc(N)n1 87724975 572688627 /nfs/dbraw/zinc/68/86/27/572688627.db2.gz ZWETYAXDDQKRBU-UHFFFAOYSA-N 0 0 196.254 0.266 10 0 ACAERN CC[C@H](COC)Nc1cncc(N)n1 87724476 572688664 /nfs/dbraw/zinc/68/86/64/572688664.db2.gz QGVJGKNRFYVOIE-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN C[C@@H](O)CN(C)c1ccc(C=O)cn1 87717827 572688720 /nfs/dbraw/zinc/68/87/20/572688720.db2.gz DUPNDDADFWMGFO-MRVPVSSYSA-N 0 0 194.234 0.711 10 0 ACAERN C[C@@H](O)CNc1ccc(N)cc1N 66153368 572688735 /nfs/dbraw/zinc/68/87/35/572688735.db2.gz LVVFAOSPLAGCMU-ZCFIWIBFSA-N 0 0 181.239 0.644 10 0 ACAERN CCOC(=O)[C@@H](N)c1cncn1CC 85184782 572688748 /nfs/dbraw/zinc/68/87/48/572688748.db2.gz WXUZLBCRAMRLOE-QMMMGPOBSA-N 0 0 197.238 0.466 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cncn1C1CC1 85190624 572691237 /nfs/dbraw/zinc/69/12/37/572691237.db2.gz BJIPZEYTGNVLIA-MRVPVSSYSA-N 0 0 195.222 0.563 10 0 ACAERN CC(C)N(C)C(=O)c1nonc1N 54419805 572688794 /nfs/dbraw/zinc/68/87/94/572688794.db2.gz GSFSHJSLELEADY-UHFFFAOYSA-N 0 0 184.199 0.132 10 0 ACAERN COC[C@H](C)[C@H](O)[C@H]1CCOC1 252958479 572688796 /nfs/dbraw/zinc/68/87/96/572688796.db2.gz LJYMKIJJLIRRQL-CIUDSAMLSA-N 0 0 174.240 0.666 10 0 ACAERN COCOC(=O)c1ccccn1 116371474 572688833 /nfs/dbraw/zinc/68/88/33/572688833.db2.gz LYQUUQGLRCNCAR-UHFFFAOYSA-N 0 0 167.164 0.842 10 0 ACAERN CCO[C@H](C)[C@H](NN)[C@H]1CCOC1 252996983 572688879 /nfs/dbraw/zinc/68/88/79/572688879.db2.gz MAMSUBIRWGVFGG-VGMNWLOBSA-N 0 0 188.271 0.280 10 0 ACAERN C[C@H](CC(=O)[O-])SCCC[NH3+] 85157217 572688987 /nfs/dbraw/zinc/68/89/87/572688987.db2.gz QAPUGBBIABRRQV-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN NC(=O)C1(c2ccccn2)CCC1 116410440 572689019 /nfs/dbraw/zinc/68/90/19/572689019.db2.gz SDJMOAMYMWOSMV-UHFFFAOYSA-N 0 0 176.219 0.989 10 0 in-vitro ACAERN Nc1cncc(N(CCO)C2CC2)n1 87724978 572689031 /nfs/dbraw/zinc/68/90/31/572689031.db2.gz VBSXDBSNZFCIHU-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN CCN(CCO)c1ccc(C=O)cn1 87717646 572689059 /nfs/dbraw/zinc/68/90/59/572689059.db2.gz NFOKLDBYISEKSH-UHFFFAOYSA-N 0 0 194.234 0.713 10 0 ACAERN Nc1ccc(NCCCO)c(N)c1 66153324 572689092 /nfs/dbraw/zinc/68/90/92/572689092.db2.gz DDRIBMRDKVPIJV-UHFFFAOYSA-N 0 0 181.239 0.645 10 0 ACAERN CC(C)OCCOc1cncc(N)n1 87725216 572689097 /nfs/dbraw/zinc/68/90/97/572689097.db2.gz MBAAUFXUWHEQIO-UHFFFAOYSA-N 0 0 197.238 0.863 10 0 ACAERN COC(=O)c1cccc(C(=O)CN)c1 116378852 572689126 /nfs/dbraw/zinc/68/91/26/572689126.db2.gz DVWRQSDGGLBVHA-UHFFFAOYSA-N 0 0 193.202 0.615 10 0 ACAERN Cc1cc(CO)cnc1N(C)CCO 87718366 572689139 /nfs/dbraw/zinc/68/91/39/572689139.db2.gz JLKLZSVHVKOJAP-UHFFFAOYSA-N 0 0 196.250 0.311 10 0 ACAERN O=Cc1ccc(SCCO)nc1 87719679 572689151 /nfs/dbraw/zinc/68/91/51/572689151.db2.gz AVOALWWZLRRFAA-UHFFFAOYSA-N 0 0 183.232 0.979 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])c1cncn1CC 85184740 572689201 /nfs/dbraw/zinc/68/92/01/572689201.db2.gz UOAYIPYTRXUWFG-QMMMGPOBSA-N 0 0 197.238 0.638 10 0 ACAERN CCOCCCn1cc(N)ccc1=O 37065483 572689215 /nfs/dbraw/zinc/68/92/15/572689215.db2.gz ZYIMJBSZVVISCZ-UHFFFAOYSA-N 0 0 196.250 0.857 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cncn1C(C)C 85188761 572691248 /nfs/dbraw/zinc/69/12/48/572691248.db2.gz OLXNZZNJQOTBOL-MRVPVSSYSA-N 0 0 197.238 0.809 10 0 ACAERN C[C@@H](CO)CSc1cncc(N)n1 87725697 572689248 /nfs/dbraw/zinc/68/92/48/572689248.db2.gz XHUACGGOSQOJJQ-LURJTMIESA-N 0 0 199.279 0.779 10 0 ACAERN COC(=O)CSc1cncc(N)n1 87725615 572691266 /nfs/dbraw/zinc/69/12/66/572691266.db2.gz YIDKRKXSVRUCJC-UHFFFAOYSA-N 0 0 199.235 0.324 10 0 ACAERN COC[C@@H](C)Oc1cncc(N)n1 87725398 572689274 /nfs/dbraw/zinc/68/92/74/572689274.db2.gz RXEBHAUEWIYWPQ-ZCFIWIBFSA-N 0 0 183.211 0.473 10 0 ACAERN CO[C@@H]1CCN(c2nn(C)cc2N)C1 234795960 572689288 /nfs/dbraw/zinc/68/92/88/572689288.db2.gz YTQBBBBNFJYMEG-SSDOTTSWSA-N 0 0 196.254 0.227 10 0 ACAERN C[C@H](O)C[C@H]1CN(C)[C@@H](C)CC1=O 253484297 572689305 /nfs/dbraw/zinc/68/93/05/572689305.db2.gz GGORDQUGLPOGOX-CIUDSAMLSA-N 0 0 185.267 0.667 10 0 ACAERN CCOC[C@H](C)Nc1cncc(N)n1 87724307 572689258 /nfs/dbraw/zinc/68/92/58/572689258.db2.gz OEEJZXZNPMXWDD-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN C[C@H](O)CNc1ccc(N)cc1N 66153367 572689372 /nfs/dbraw/zinc/68/93/72/572689372.db2.gz LVVFAOSPLAGCMU-LURJTMIESA-N 0 0 181.239 0.644 10 0 ACAERN Nc1cccc(OCCCO)n1 87731758 572689425 /nfs/dbraw/zinc/68/94/25/572689425.db2.gz JXUUKMRQWKIEOV-UHFFFAOYSA-N 0 0 168.196 0.425 10 0 ACAERN C[C@@H]1OCC[C@@H]1CNC(=O)C(F)F 235308718 572692662 /nfs/dbraw/zinc/69/26/62/572692662.db2.gz GICNJURJZBXFOJ-NTSWFWBYSA-N 0 0 193.193 0.793 10 0 ACAERN O=C(NC1CC1)N1CCCC[C@H]1CO 54457523 572689471 /nfs/dbraw/zinc/68/94/71/572689471.db2.gz AZCKPXHLDILEOF-VIFPVBQESA-N 0 0 198.266 0.705 10 0 ACAERN C[C@H]1CCCN1C(=O)c1nonc1N 54431665 572689487 /nfs/dbraw/zinc/68/94/87/572689487.db2.gz SPXLBXGGRQADCP-YFKPBYRVSA-N 0 0 196.210 0.276 10 0 ACAERN CNC(=O)c1cc(C2CC2)nc(N)n1 66138535 572689497 /nfs/dbraw/zinc/68/94/97/572689497.db2.gz MERSVFJESLGCRU-UHFFFAOYSA-N 0 0 192.222 0.296 10 0 ACAERN COCCNc1ccc(N)cc1N 66153315 572689524 /nfs/dbraw/zinc/68/95/24/572689524.db2.gz ZCEKQMSHMSKDNU-UHFFFAOYSA-N 0 0 181.239 0.909 10 0 ACAERN CCOCCOc1cncc(N)n1 87725183 572689550 /nfs/dbraw/zinc/68/95/50/572689550.db2.gz RSNWXFVUXABIQV-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN COC(CN1C[C@@H](F)[C@H](F)C1)OC 714529284 572689564 /nfs/dbraw/zinc/68/95/64/572689564.db2.gz ISFZSOWOVDLPEM-RNFRBKRXSA-N 0 0 195.209 0.597 10 0 ACAERN Cc1cc(CO)cnc1SCCO 87720416 572689596 /nfs/dbraw/zinc/68/95/96/572689596.db2.gz OERNQOBSXZFDAC-UHFFFAOYSA-N 0 0 199.275 0.967 10 0 ACAERN Cc1nc(N)nc(C2CC2)c1C(N)=O 66135698 572689629 /nfs/dbraw/zinc/68/96/29/572689629.db2.gz VLGGRAAETJZLLE-UHFFFAOYSA-N 0 0 192.222 0.344 10 0 ACAERN O=C(NC1CC1)N1CCCC[C@@H]1CO 54457524 572689654 /nfs/dbraw/zinc/68/96/54/572689654.db2.gz AZCKPXHLDILEOF-SECBINFHSA-N 0 0 198.266 0.705 10 0 ACAERN C[C@H](O)C[C@@H]1CN(C)[C@@H](C)CC1=O 253484300 572689677 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CCCn1cncc1[C@@H](NC)C(N)=O 85186885 572690208 /nfs/dbraw/zinc/69/02/08/572690208.db2.gz UDYHODOPUTWMCX-MRVPVSSYSA-N 0 0 196.254 0.039 10 0 ACAERN COCCCOc1cncc(N)n1 87725337 572690253 /nfs/dbraw/zinc/69/02/53/572690253.db2.gz AWUNZKUEVSQWHX-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN C[C@@H]1CCN(C(=O)c2nonc2N)C1 54432079 572690270 /nfs/dbraw/zinc/69/02/70/572690270.db2.gz BZJNGFZMDKNRBL-RXMQYKEDSA-N 0 0 196.210 0.134 10 0 ACAERN C[C@H]1CCN(C(=O)c2nonc2N)C1 54432081 572690354 /nfs/dbraw/zinc/69/03/54/572690354.db2.gz BZJNGFZMDKNRBL-YFKPBYRVSA-N 0 0 196.210 0.134 10 0 ACAERN CN(C)c1ccc(N)cc1N 66153399 572690503 /nfs/dbraw/zinc/69/05/03/572690503.db2.gz XRUXSWLOSVSULC-UHFFFAOYSA-N 0 0 151.213 0.917 10 0 ACAERN CCOC(=O)CNc1cncc(N)n1 87724233 572690508 /nfs/dbraw/zinc/69/05/08/572690508.db2.gz TVZDOVBNDYMYSX-UHFFFAOYSA-N 0 0 196.210 0.034 10 0 ACAERN CC(C)(C)c1cc(C(N)=O)nc(N)n1 66138851 572690528 /nfs/dbraw/zinc/69/05/28/572690528.db2.gz RLJLIDHHMISRPH-UHFFFAOYSA-N 0 0 194.238 0.455 10 0 ACAERN COCCSc1cncc(N)n1 87725607 572690529 /nfs/dbraw/zinc/69/05/29/572690529.db2.gz IJGXRCCJCHMVSC-UHFFFAOYSA-N 0 0 185.252 0.797 10 0 ACAERN CCCn1cncc1[C@@H](N)C(=O)OC 85186963 572690547 /nfs/dbraw/zinc/69/05/47/572690547.db2.gz GDVMIHVNUPGBFE-MRVPVSSYSA-N 0 0 197.238 0.466 10 0 ACAERN CO[C@H](C)C[C@@H](NN)[C@H]1CCOC1 253002862 572690565 /nfs/dbraw/zinc/69/05/65/572690565.db2.gz KUTFGIYVLHCLPE-HRDYMLBCSA-N 0 0 188.271 0.280 10 0 ACAERN O=C1CN(C2CC2)C(=O)N1C1CC1 54457466 572690574 /nfs/dbraw/zinc/69/05/74/572690574.db2.gz BHYAMWBJIVBDEY-UHFFFAOYSA-N 0 0 180.207 0.575 10 0 ACAERN COC1CC(O)(Cc2cnn(C)c2)C1 234795952 572690593 /nfs/dbraw/zinc/69/05/93/572690593.db2.gz DMMDQIINUCGZCT-UHFFFAOYSA-N 0 0 196.250 0.503 10 0 ACAERN CCOC(=O)[C@H](O)c1cncn1CC 85185363 572690688 /nfs/dbraw/zinc/69/06/88/572690688.db2.gz JJWUTYCHPMJDEJ-MRVPVSSYSA-N 0 0 198.222 0.500 10 0 ACAERN CCCn1cncc1[C@@H]([NH2+]C)C(=O)[O-] 85186932 572690708 /nfs/dbraw/zinc/69/07/08/572690708.db2.gz KGOICRGJXHDKHD-MRVPVSSYSA-N 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0 0 196.254 0.039 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cncn1C1CC1 85190623 572690922 /nfs/dbraw/zinc/69/09/22/572690922.db2.gz BJIPZEYTGNVLIA-QMMMGPOBSA-N 0 0 195.222 0.563 10 0 ACAERN C[C@H](O)CN(C)c1ccc(C=O)cn1 87717825 572690961 /nfs/dbraw/zinc/69/09/61/572690961.db2.gz DUPNDDADFWMGFO-QMMMGPOBSA-N 0 0 194.234 0.711 10 0 ACAERN CONCc1cncn1C1CC1 85192889 572690966 /nfs/dbraw/zinc/69/09/66/572690966.db2.gz VZDQYYSSDKWNRV-UHFFFAOYSA-N 0 0 167.212 0.869 10 0 ACAERN CCn1cncc1[C@@H](CC(=O)[O-])[NH2+]C 85185734 572690986 /nfs/dbraw/zinc/69/09/86/572690986.db2.gz JGIAVFLFMXLRMY-SSDOTTSWSA-N 0 0 197.238 0.638 10 0 ACAERN C[C@@H]1C[C@@H]1C1=NC(C)(C)C(=O)N1 235302087 572691028 /nfs/dbraw/zinc/69/10/28/572691028.db2.gz XTLDYTODXFSKNQ-RITPCOANSA-N 0 0 166.224 0.949 10 0 ACAERN COCC(=O)CN1C[C@@H](F)[C@H](F)C1 714530509 572691016 /nfs/dbraw/zinc/69/10/16/572691016.db2.gz XSHRPKJYARRSAK-HTQZYQBOSA-N 0 0 193.193 0.194 10 0 ACAERN COCC(=O)CN1C[C@H](F)[C@H](F)C1 714530510 572691023 /nfs/dbraw/zinc/69/10/23/572691023.db2.gz XSHRPKJYARRSAK-OCAPTIKFSA-N 0 0 193.193 0.194 10 0 ACAERN [NH3+][C@@H](Cc1cncn1C1CC1)C(=O)[O-] 85189642 572691034 /nfs/dbraw/zinc/69/10/34/572691034.db2.gz ULYKYTMRIBFJRA-QMMMGPOBSA-N 0 0 195.222 0.172 10 0 ACAERN O=C(NCc1cn[nH]c1)NC1CC1 54457574 572691045 /nfs/dbraw/zinc/69/10/45/572691045.db2.gz YBLPECPYYPHMLH-UHFFFAOYSA-N 0 0 180.211 0.371 10 0 ACAERN CC(C)n1cncc1[C@H]([NH3+])CC(=O)[O-] 85187838 572691137 /nfs/dbraw/zinc/69/11/37/572691137.db2.gz HSKIXSNNMAWJMG-SSDOTTSWSA-N 0 0 197.238 0.939 10 0 ACAERN CCN1CCC(=O)N(C2CC2)C1=O 54457512 572691178 /nfs/dbraw/zinc/69/11/78/572691178.db2.gz ZHQZUQXNERPNHG-UHFFFAOYSA-N 0 0 182.223 0.823 10 0 ACAERN CCOC(=O)[C@@H](O)c1cncn1CC 85185361 572691194 /nfs/dbraw/zinc/69/11/94/572691194.db2.gz JJWUTYCHPMJDEJ-QMMMGPOBSA-N 0 0 198.222 0.500 10 0 ACAERN CC1=[NH+][C@@H]2C[C@H](C(=O)[O-])CC[C@H]2N1C 253485818 572691320 /nfs/dbraw/zinc/69/13/20/572691320.db2.gz RKFIIYOIWWMLML-IWSPIJDZSA-N 0 0 196.250 0.972 10 0 ACAERN O=C([O-])C[NH2+]Cc1cncn1C1CC1 85189775 572691334 /nfs/dbraw/zinc/69/13/34/572691334.db2.gz NTZGGGDDJKOQKB-UHFFFAOYSA-N 0 0 195.222 0.392 10 0 ACAERN CCn1cncc1CN1CC(CO)C1 85192472 572691376 /nfs/dbraw/zinc/69/13/76/572691376.db2.gz XKDARPIFWWFGNP-UHFFFAOYSA-N 0 0 195.266 0.327 10 0 ACAERN C[C@H](O)C[C@H]1C(=O)CCN(C)[C@@H]1C 253485084 572691395 /nfs/dbraw/zinc/69/13/95/572691395.db2.gz LWLAFTFZVFVNSY-DJLDLDEBSA-N 0 0 185.267 0.667 10 0 ACAERN C[C@H](O)C[C@@H]1C(=O)CCN(C)[C@@H]1C 253485086 572691434 /nfs/dbraw/zinc/69/14/34/572691434.db2.gz LWLAFTFZVFVNSY-YIZRAAEISA-N 0 0 185.267 0.667 10 0 ACAERN COC(=O)[C@@H](N)c1cncn1C(C)C 85188790 572691470 /nfs/dbraw/zinc/69/14/70/572691470.db2.gz DIDKENVUWXDWPB-QMMMGPOBSA-N 0 0 197.238 0.637 10 0 ACAERN C[C@H]1[C@H](CC(=O)[O-])CC[C@H]1[NH3+] 253485405 572691508 /nfs/dbraw/zinc/69/15/08/572691508.db2.gz OJRNTRXYEGBNFU-LYFYHCNISA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)[C@H](O)c1cncn1C1CC1 85190964 572691509 /nfs/dbraw/zinc/69/15/09/572691509.db2.gz LYCAIWCCSQIJLQ-MRVPVSSYSA-N 0 0 196.206 0.424 10 0 ACAERN C[C@@H]1OCC[C@H]1Cn1cncc1CO 235303771 572691524 /nfs/dbraw/zinc/69/15/24/572691524.db2.gz ZRJDADGKLOGLHJ-IUCAKERBSA-N 0 0 196.250 0.800 10 0 ACAERN CO[C@H](O)c1ccccc1[C@H](O)OC 238408648 572691544 /nfs/dbraw/zinc/69/15/44/572691544.db2.gz GBCSYCROTMBYLV-AOOOYVTPSA-N 0 0 198.218 0.961 10 0 ACAERN COC(=O)[C@H](N)c1cncn1C1CC1 85190651 572691589 /nfs/dbraw/zinc/69/15/89/572691589.db2.gz DYBFHWJNNQBTDJ-MRVPVSSYSA-N 0 0 195.222 0.391 10 0 ACAERN C[C@@H]1OCC[C@@H]1CN1CCCNC1=O 235303270 572691661 /nfs/dbraw/zinc/69/16/61/572691661.db2.gz PRLDTJKZTFCZBX-DTWKUNHWSA-N 0 0 198.266 0.827 10 0 ACAERN CC(C)n1cncc1C[NH2+]CC(=O)[O-] 85187799 572691676 /nfs/dbraw/zinc/69/16/76/572691676.db2.gz TVMHGGRFHVPZCH-UHFFFAOYSA-N 0 0 197.238 0.638 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cncn1C(C)C 85188759 572691752 /nfs/dbraw/zinc/69/17/52/572691752.db2.gz OLXNZZNJQOTBOL-QMMMGPOBSA-N 0 0 197.238 0.809 10 0 ACAERN CO[C@H]1CN=C2C(Cl)=NC=CN21 70461059 572691756 /nfs/dbraw/zinc/69/17/56/572691756.db2.gz JOFAQAZWJLSNLZ-YFKPBYRVSA-N 0 0 185.614 0.795 10 0 ACAERN CC(C)n1cncc1[C@@H]([NH3+])CC(=O)[O-] 85187837 572691802 /nfs/dbraw/zinc/69/18/02/572691802.db2.gz HSKIXSNNMAWJMG-ZETCQYMHSA-N 0 0 197.238 0.939 10 0 ACAERN CCCn1cncc1[C@H]([NH3+])C(=O)[O-] 85186926 572691837 /nfs/dbraw/zinc/69/18/37/572691837.db2.gz IBSLGJILOXPQPL-ZETCQYMHSA-N 0 0 183.211 0.378 10 0 ACAERN CC[C@@H]1NCN([C@@H](C)C(F)F)C1=O 307620732 572691875 /nfs/dbraw/zinc/69/18/75/572691875.db2.gz AYOVGBVCGRGSLD-WDSKDSINSA-N 0 0 192.209 0.808 10 0 ACAERN Nc1cncc(SCCCO)n1 87725702 572692909 /nfs/dbraw/zinc/69/29/09/572692909.db2.gz KRSRGHNXPGCOLJ-UHFFFAOYSA-N 0 0 185.252 0.533 10 0 ACAERN O=C1CCN(Cc2ncccn2)CC1 54459966 572692134 /nfs/dbraw/zinc/69/21/34/572692134.db2.gz DHGIHOFUJGHFIB-UHFFFAOYSA-N 0 0 191.234 0.642 10 0 ACAERN C[C@@H](Cc1ccccc1)NC(=O)CO 238410559 572692396 /nfs/dbraw/zinc/69/23/96/572692396.db2.gz LRETZWLNIJZKND-VIFPVBQESA-N 0 0 193.246 0.726 10 0 ACAERN [NH3+][C@@H](/C=C\C(=O)[O-])C1CCC1 714531664 572692423 /nfs/dbraw/zinc/69/24/23/572692423.db2.gz BPQGRLKVFFLPQR-MJSGSUOKSA-N 0 0 155.197 0.755 10 0 ACAERN COC(=N)CSC 54496904 572692457 /nfs/dbraw/zinc/69/24/57/572692457.db2.gz KCSFUNDHFXFJEU-UHFFFAOYSA-N 0 0 119.189 0.973 10 0 ACAERN CCCn1cncc1[C@H](N)C(=O)OC 85186961 572692494 /nfs/dbraw/zinc/69/24/94/572692494.db2.gz GDVMIHVNUPGBFE-QMMMGPOBSA-N 0 0 197.238 0.466 10 0 ACAERN CCCn1cncc1[C@@H]([NH3+])C(=O)[O-] 85186929 572692523 /nfs/dbraw/zinc/69/25/23/572692523.db2.gz IBSLGJILOXPQPL-SSDOTTSWSA-N 0 0 183.211 0.378 10 0 ACAERN COC(=O)[C@H](OC)[C@@H](O)C(C)(C)C 238410056 572692551 /nfs/dbraw/zinc/69/25/51/572692551.db2.gz IVMCUULXUNEHPK-RNFRBKRXSA-N 0 0 190.239 0.581 10 0 ACAERN CC(C)n1cncc1CNCC(N)=O 85187694 572692563 /nfs/dbraw/zinc/69/25/63/572692563.db2.gz FMVYQOZZOMNYDQ-UHFFFAOYSA-N 0 0 196.254 0.039 10 0 ACAERN CC[C@H]1NCN([C@@H](C)C(F)F)C1=O 307620720 572692573 /nfs/dbraw/zinc/69/25/73/572692573.db2.gz AYOVGBVCGRGSLD-NTSWFWBYSA-N 0 0 192.209 0.808 10 0 ACAERN CCn1cncc1[C@@H](O)C(=O)OC 85185356 572692577 /nfs/dbraw/zinc/69/25/77/572692577.db2.gz SMEXHGZWJMVVKQ-SSDOTTSWSA-N 0 0 184.195 0.109 10 0 ACAERN CC[C@H](C)CCOS(N)(=O)=O 117531229 572692692 /nfs/dbraw/zinc/69/26/92/572692692.db2.gz MIJZLERMVKSUBU-LURJTMIESA-N 0 0 181.257 0.643 10 0 ACAERN CN[C@H](C(N)=O)c1cncn1C(C)C 85188713 572692695 /nfs/dbraw/zinc/69/26/95/572692695.db2.gz CKODBUZOEYERDX-QMMMGPOBSA-N 0 0 196.254 0.210 10 0 ACAERN CO[C@H](C1CC1)[C@@H](O)[C@H]1CCOC1 253170887 572692730 /nfs/dbraw/zinc/69/27/30/572692730.db2.gz HVDPEDNBNDQGJL-LPEHRKFASA-N 0 0 186.251 0.809 10 0 ACAERN CCCn1cncc1[C@@H](O)C(=O)OC 85187297 572692772 /nfs/dbraw/zinc/69/27/72/572692772.db2.gz JPJSIGJCXHBAHS-MRVPVSSYSA-N 0 0 198.222 0.500 10 0 ACAERN C[C@H]1[C@H](O)CSC[C@@H]1O 253485672 572692774 /nfs/dbraw/zinc/69/27/74/572692774.db2.gz QFPBUWDSYGNSIW-FPFOFBBKSA-N 0 0 148.227 0.091 10 0 ACAERN C[C@@H]1C[C@H]1NCc1ncccn1 54459789 572692823 /nfs/dbraw/zinc/69/28/23/572692823.db2.gz VOPPWWHVAFFWPO-HTQZYQBOSA-N 0 0 163.224 0.975 10 0 ACAERN COC(=O)[C@@H](O)c1cncn1C(C)C 85189170 572692865 /nfs/dbraw/zinc/69/28/65/572692865.db2.gz FXJGBMFHZWQVNW-QMMMGPOBSA-N 0 0 198.222 0.670 10 0 ACAERN C[C@H](O)C[C@H]1C(=O)CCO[C@@H]1C 253485045 572692960 /nfs/dbraw/zinc/69/29/60/572692960.db2.gz LNYUEXXNIJEGDZ-XLPZGREQSA-N 0 0 172.224 0.751 10 0 ACAERN O=C([O-])C[NH2+]CC[C@H]1CCOC1 236424910 572692962 /nfs/dbraw/zinc/69/29/62/572692962.db2.gz YNTUMOBRBUVRIP-ZETCQYMHSA-N 0 0 173.212 0.087 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+][C@@H]1CC[C@@H]1C(=O)[O-] 235301587 572692965 /nfs/dbraw/zinc/69/29/65/572692965.db2.gz CEWVIOPFWACNBI-CWKFCGSDSA-N 0 0 169.224 0.848 10 0 ACAERN CC[C@H]1NCN([C@H](C)C(F)F)C1=O 307620724 572693015 /nfs/dbraw/zinc/69/30/15/572693015.db2.gz AYOVGBVCGRGSLD-PHDIDXHHSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@@H]1C[C@@H]1NCc1ncccn1 54459785 572693035 /nfs/dbraw/zinc/69/30/35/572693035.db2.gz VOPPWWHVAFFWPO-SFYZADRCSA-N 0 0 163.224 0.975 10 0 ACAERN C[C@@H]1OCC[C@@H]1CN1CC(=O)CC1=O 235302403 572693043 /nfs/dbraw/zinc/69/30/43/572693043.db2.gz OFPMTOXJXQRIJJ-JGVFFNPUSA-N 0 0 197.234 0.213 10 0 ACAERN CO[C@@H](C(N)=O)[C@@H](O)c1ccccc1 238410699 572693063 /nfs/dbraw/zinc/69/30/63/572693063.db2.gz LDSYIVZQJVEDBD-DTWKUNHWSA-N 0 0 195.218 0.220 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cncn1C1CC1 85189675 572693066 /nfs/dbraw/zinc/69/30/66/572693066.db2.gz JYMBHHNYRWGADT-SSDOTTSWSA-N 0 0 195.222 0.693 10 0 ACAERN COCC(=O)CN1C[C@H](F)[C@@H](F)C1 714530511 572693081 /nfs/dbraw/zinc/69/30/81/572693081.db2.gz XSHRPKJYARRSAK-YUMQZZPRSA-N 0 0 193.193 0.194 10 0 ACAERN C[C@@H]1N=C([C@H]2C[C@H]2C)NC1=O 235302209 572693104 /nfs/dbraw/zinc/69/31/04/572693104.db2.gz BGXHNRUXYCZFPM-SRQIZXRXSA-N 0 0 152.197 0.559 10 0 ACAERN COC(=O)[C@H](N)c1cncn1C(C)C 85188793 572693123 /nfs/dbraw/zinc/69/31/23/572693123.db2.gz DIDKENVUWXDWPB-MRVPVSSYSA-N 0 0 197.238 0.637 10 0 ACAERN CC[C@@H]1NCN([C@H](C)C(F)F)C1=O 307620728 572693179 /nfs/dbraw/zinc/69/31/79/572693179.db2.gz AYOVGBVCGRGSLD-RITPCOANSA-N 0 0 192.209 0.808 10 0 ACAERN CCn1cncc1[C@H](CC(=O)[O-])[NH2+]C 85185736 572693286 /nfs/dbraw/zinc/69/32/86/572693286.db2.gz JGIAVFLFMXLRMY-ZETCQYMHSA-N 0 0 197.238 0.638 10 0 ACAERN C[C@@H]1C[C@@H]1C1=NCC(=O)N1 235302144 572693322 /nfs/dbraw/zinc/69/33/22/572693322.db2.gz RIEBIVAMPGZPLY-UHNVWZDZSA-N 0 0 138.170 0.171 10 0 ACAERN CO[C@H](O)c1ccccc1[C@@H](O)OC 238408632 572693382 /nfs/dbraw/zinc/69/33/82/572693382.db2.gz GBCSYCROTMBYLV-UWVGGRQHSA-N 0 0 198.218 0.961 10 0 ACAERN C[C@@H]1[C@H](C(=O)[O-])[C@@H]([NH2+]C2CC2)CN1C 253484409 572693387 /nfs/dbraw/zinc/69/33/87/572693387.db2.gz HAVXYAFWLYUHPA-YEPSODPASA-N 0 0 198.266 0.142 10 0 ACAERN CC[C@@H](C)CN1CCC(=O)C1=O 54472667 572693394 /nfs/dbraw/zinc/69/33/94/572693394.db2.gz PLQFFYWJSNDJRH-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN NC(=O)C[C@@H]1CCC[C@H]1CC(N)=O 117485293 572693443 /nfs/dbraw/zinc/69/34/43/572693443.db2.gz KWKMCBBTCHDMMS-BQBZGAKWSA-N 0 0 184.239 0.154 10 0 ACAERN C[C@@H]1OCC[C@H]1CNC(=O)C(F)F 235304034 572693467 /nfs/dbraw/zinc/69/34/67/572693467.db2.gz GICNJURJZBXFOJ-WDSKDSINSA-N 0 0 193.193 0.793 10 0 ACAERN CC[C@H](C)CN1CCC(=O)C1=O 54472669 572693476 /nfs/dbraw/zinc/69/34/76/572693476.db2.gz PLQFFYWJSNDJRH-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN C[C@@H]1OCC[C@@H]1CNc1nnc(N)o1 235301410 572694136 /nfs/dbraw/zinc/69/41/36/572694136.db2.gz YQPBLSCYNRPWCD-NTSWFWBYSA-N 0 0 198.226 0.489 10 0 ACAERN C[C@H](O)C[C@H]1C(=O)CCN(C)[C@H]1C 253485085 572693551 /nfs/dbraw/zinc/69/35/51/572693551.db2.gz LWLAFTFZVFVNSY-XHNCKOQMSA-N 0 0 185.267 0.667 10 0 ACAERN C[C@@H]1OCC[C@@H]1CN1CCC(=O)C1=O 235302742 572693571 /nfs/dbraw/zinc/69/35/71/572693571.db2.gz RTAHSKGJKIJFFW-JGVFFNPUSA-N 0 0 197.234 0.213 10 0 ACAERN CCCn1cncc1CNOC 85192532 572693666 /nfs/dbraw/zinc/69/36/66/572693666.db2.gz GPPDFMKMALDORK-UHFFFAOYSA-N 0 0 169.228 0.944 10 0 ACAERN CO[C@H](C1CC1)[C@H](O)[C@H]1CCOC1 253170886 572694146 /nfs/dbraw/zinc/69/41/46/572694146.db2.gz HVDPEDNBNDQGJL-IVZWLZJFSA-N 0 0 186.251 0.809 10 0 ACAERN CCONCc1cncn1CC 85192318 572693780 /nfs/dbraw/zinc/69/37/80/572693780.db2.gz VEZDWDKVEMRCNL-UHFFFAOYSA-N 0 0 169.228 0.944 10 0 ACAERN C[C@@H]1OCC[C@@H]1CNc1n[nH]c(N)n1 235301378 572693869 /nfs/dbraw/zinc/69/38/69/572693869.db2.gz XGZZRTLOZWRJHO-NTSWFWBYSA-N 0 0 197.242 0.224 10 0 ACAERN CCn1cncc1[C@H](C[NH3+])CC(=O)[O-] 85185843 572693914 /nfs/dbraw/zinc/69/39/14/572693914.db2.gz FILGJMVGTZBDBR-ZETCQYMHSA-N 0 0 197.238 0.420 10 0 ACAERN CC(=O)CC(=O)N[C@@H]1CCO[C@H](C)C1 235302246 572693931 /nfs/dbraw/zinc/69/39/31/572693931.db2.gz KERLSPWZYPMVNK-RKDXNWHRSA-N 0 0 199.250 0.649 10 0 ACAERN CO[C@@H]1CN=C2C(Cl)=NC=CN21 70461058 572693943 /nfs/dbraw/zinc/69/39/43/572693943.db2.gz JOFAQAZWJLSNLZ-RXMQYKEDSA-N 0 0 185.614 0.795 10 0 ACAERN C[C@@H]1[C@H]([NH3+])CC[C@@H]1CC(=O)[O-] 253485406 572693949 /nfs/dbraw/zinc/69/39/49/572693949.db2.gz OJRNTRXYEGBNFU-RRKCRQDMSA-N 0 0 157.213 0.835 10 0 ACAERN C/C=C\[C@H]([NH3+])CC(=O)[O-] 117455892 572693966 /nfs/dbraw/zinc/69/39/66/572693966.db2.gz JIYMEWDAMJBYNZ-KQLGLEPJSA-N 0 0 129.159 0.365 10 0 ACAERN CCCn1cncc1[C@H](O)C(=O)OC 85187295 572693989 /nfs/dbraw/zinc/69/39/89/572693989.db2.gz JPJSIGJCXHBAHS-QMMMGPOBSA-N 0 0 198.222 0.500 10 0 ACAERN C[C@@H]1[C@@H](C(=O)[O-])[C@@H]([NH2+]C2CC2)CN1C 253484408 572694038 /nfs/dbraw/zinc/69/40/38/572694038.db2.gz HAVXYAFWLYUHPA-BWVDBABLSA-N 0 0 198.266 0.142 10 0 ACAERN NC(=O)C[C@@H]1CCC[C@@H]1CC(N)=O 117485288 572694694 /nfs/dbraw/zinc/69/46/94/572694694.db2.gz KWKMCBBTCHDMMS-KNVOCYPGSA-N 0 0 184.239 0.154 10 0 ACAERN C[C@H](O)C[C@@H]1C(=O)CCO[C@@H]1C 253485044 572694174 /nfs/dbraw/zinc/69/41/74/572694174.db2.gz LNYUEXXNIJEGDZ-RNJXMRFFSA-N 0 0 172.224 0.751 10 0 ACAERN CC1=[NH+][C@@H]2C[C@@H](C(=O)[O-])CC[C@H]2N1C 253485817 572694192 /nfs/dbraw/zinc/69/41/92/572694192.db2.gz RKFIIYOIWWMLML-DJLDLDEBSA-N 0 0 196.250 0.972 10 0 ACAERN [NH3+][C@H](/C=C\C(=O)[O-])C1CCC1 714531661 572694335 /nfs/dbraw/zinc/69/43/35/572694335.db2.gz BPQGRLKVFFLPQR-IQXGSHKSSA-N 0 0 155.197 0.755 10 0 ACAERN C[C@H](O)C[C@@H]1C(=O)CCN(C)[C@H]1C 253485083 572694341 /nfs/dbraw/zinc/69/43/41/572694341.db2.gz LWLAFTFZVFVNSY-CIUDSAMLSA-N 0 0 185.267 0.667 10 0 ACAERN CO/C=C1\C[C@@H]2CNC(=O)N2C1 214832171 572694400 /nfs/dbraw/zinc/69/44/00/572694400.db2.gz XUGYLLXLKVLJGZ-WEWAHIQMSA-N 0 0 168.196 0.314 10 0 ACAERN COC(=O)[C@H](O)c1cncn1C(C)C 85189172 572694465 /nfs/dbraw/zinc/69/44/65/572694465.db2.gz FXJGBMFHZWQVNW-MRVPVSSYSA-N 0 0 198.222 0.670 10 0 ACAERN CO/C=C1\C[C@@H]2COC(=O)N2C1 214832311 572694502 /nfs/dbraw/zinc/69/45/02/572694502.db2.gz RHRHHWRPUYSUMV-PTYLAXBQSA-N 0 0 169.180 0.741 10 0 ACAERN C[C@@H](CCO)Sc1cncc(N)n1 87725703 572694565 /nfs/dbraw/zinc/69/45/65/572694565.db2.gz PMWYJAWOKKJDFR-LURJTMIESA-N 0 0 199.279 0.922 10 0 ACAERN COC(=O)[C@@H](N)c1cncn1C1CC1 85190652 572694568 /nfs/dbraw/zinc/69/45/68/572694568.db2.gz DYBFHWJNNQBTDJ-QMMMGPOBSA-N 0 0 195.222 0.391 10 0 ACAERN CCCn1cncc1[C@H]([NH2+]C)C(=O)[O-] 85186931 572694598 /nfs/dbraw/zinc/69/45/98/572694598.db2.gz KGOICRGJXHDKHD-QMMMGPOBSA-N 0 0 197.238 0.638 10 0 ACAERN O=C([O-])C[NH2+]CCOCC1CC1 236424863 572694653 /nfs/dbraw/zinc/69/46/53/572694653.db2.gz SNRFMMLGIRQACQ-UHFFFAOYSA-N 0 0 173.212 0.087 10 0 ACAERN CCn1cncc1[C@@H](C[NH3+])CC(=O)[O-] 85185846 572694689 /nfs/dbraw/zinc/69/46/89/572694689.db2.gz FILGJMVGTZBDBR-SSDOTTSWSA-N 0 0 197.238 0.420 10 0 ACAERN CCOC(=O)CNc1cccc(N)n1 87725954 572694721 /nfs/dbraw/zinc/69/47/21/572694721.db2.gz UWVDONDDBVAEJP-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN CCCn1cncc1[C@@H]([NH3+])CC(=O)[O-] 85186204 572694729 /nfs/dbraw/zinc/69/47/29/572694729.db2.gz XJPKGVBKRYGQLW-ZETCQYMHSA-N 0 0 197.238 0.768 10 0 ACAERN NC(=O)C[C@H]1CCC[C@@H]1CC(N)=O 117485290 572694733 /nfs/dbraw/zinc/69/47/33/572694733.db2.gz KWKMCBBTCHDMMS-RNFRBKRXSA-N 0 0 184.239 0.154 10 0 ACAERN CC[C@@H](C)CCOS(N)(=O)=O 117531226 572694900 /nfs/dbraw/zinc/69/49/00/572694900.db2.gz MIJZLERMVKSUBU-ZCFIWIBFSA-N 0 0 181.257 0.643 10 0 ACAERN O=C([O-])C[NH2+]CC[C@@H]1CCOC1 236424901 572694911 /nfs/dbraw/zinc/69/49/11/572694911.db2.gz YNTUMOBRBUVRIP-SSDOTTSWSA-N 0 0 173.212 0.087 10 0 ACAERN CC[C@@H](OC)[C@@H](CCO)OC 307872548 572694959 /nfs/dbraw/zinc/69/49/59/572694959.db2.gz LEIMPQMEIGVPKS-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN C[C@H](CO)CSc1cncc(N)n1 87725700 572695022 /nfs/dbraw/zinc/69/50/22/572695022.db2.gz XHUACGGOSQOJJQ-ZCFIWIBFSA-N 0 0 199.279 0.779 10 0 ACAERN COC(=O)C[C@@H](CF)CCO 307872495 572695053 /nfs/dbraw/zinc/69/50/53/572695053.db2.gz KUNOXQBFVZXPKI-LURJTMIESA-N 0 0 164.176 0.518 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@H](F)c1ccc(O)cc1 117451687 572695071 /nfs/dbraw/zinc/69/50/71/572695071.db2.gz VPURIHLLXJKSMK-SFYZADRCSA-N 0 0 199.181 0.815 10 0 ACAERN C[C@H](CCCCC(N)=O)CC(N)=O 238416602 572695112 /nfs/dbraw/zinc/69/51/12/572695112.db2.gz XJBJESREDYYIGZ-SSDOTTSWSA-N 0 0 186.255 0.544 10 0 ACAERN C[C@H]1C[C@H]1NCc1ncccn1 54459791 572695184 /nfs/dbraw/zinc/69/51/84/572695184.db2.gz VOPPWWHVAFFWPO-JGVFFNPUSA-N 0 0 163.224 0.975 10 0 ACAERN O=C([O-])C[NH2+]CC1(C2CC2)CC1 236424786 572695123 /nfs/dbraw/zinc/69/51/23/572695123.db2.gz RXHRKHUCQIMJPI-UHFFFAOYSA-N 0 0 169.224 0.851 10 0 ACAERN C[C@H](O)C[C@@H]1CO[C@H](C)CC1=O 253486011 572695138 /nfs/dbraw/zinc/69/51/38/572695138.db2.gz TVBDEDTWEQNKLM-XLPZGREQSA-N 0 0 172.224 0.751 10 0 ACAERN C[C@@H]1[C@@H]([NH2+]C2CC2)[C@@H](C(=O)[O-])CN1C 253486749 572695153 /nfs/dbraw/zinc/69/51/53/572695153.db2.gz ZJYVSGKLBYYATB-BWVDBABLSA-N 0 0 198.266 0.142 10 0 ACAERN COC(=O)[C@]1(N)CCCC[C@@H]1OC 234799902 572695218 /nfs/dbraw/zinc/69/52/18/572695218.db2.gz KSQOFHBOFXUKLF-CBAPKCEASA-N 0 0 187.239 0.446 10 0 ACAERN CCCNC(=O)CSCCCO 85163470 572695227 /nfs/dbraw/zinc/69/52/27/572695227.db2.gz XPTLMQKGASHFLI-UHFFFAOYSA-N 0 0 191.296 0.628 10 0 ACAERN CC[C@H](OC)[C@H](CCO)OC 307872551 572695280 /nfs/dbraw/zinc/69/52/80/572695280.db2.gz LEIMPQMEIGVPKS-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN C/C=C\[C@@H]([NH3+])CC(=O)[O-] 117455890 572695294 /nfs/dbraw/zinc/69/52/94/572695294.db2.gz JIYMEWDAMJBYNZ-RLUJCOFPSA-N 0 0 129.159 0.365 10 0 ACAERN CNC(=O)[C@H](C)SCCCO 85163427 572695363 /nfs/dbraw/zinc/69/53/63/572695363.db2.gz KTTASXVIPCWNRG-LURJTMIESA-N 0 0 177.269 0.237 10 0 ACAERN CN1CC[C@@H](SCCCO)C1=O 85163269 572695378 /nfs/dbraw/zinc/69/53/78/572695378.db2.gz LQBXAAITPUDLGT-SSDOTTSWSA-N 0 0 189.280 0.333 10 0 ACAERN C[C@H](CCCC(N)=O)CCC(N)=O 238415640 572695403 /nfs/dbraw/zinc/69/54/03/572695403.db2.gz CEJPOBZSTVGBOC-SSDOTTSWSA-N 0 0 186.255 0.544 10 0 ACAERN CC[C@@H](SCCCO)C(N)=O 85163946 572695406 /nfs/dbraw/zinc/69/54/06/572695406.db2.gz DOOFFHAMTNCIHL-ZCFIWIBFSA-N 0 0 177.269 0.366 10 0 ACAERN COC[C@@H](O)CSCCCO 85163076 572695448 /nfs/dbraw/zinc/69/54/48/572695448.db2.gz PPLLCCARZYSDAY-SSDOTTSWSA-N 0 0 180.269 0.109 10 0 ACAERN Cn1cncc1[C@@H]([NH2+]C1CC1)C(=O)[O-] 85170487 572695457 /nfs/dbraw/zinc/69/54/57/572695457.db2.gz RPQDXTJIGOJOAR-MRVPVSSYSA-N 0 0 195.222 0.298 10 0 ACAERN C[C@@H](SCCCO)C(=O)N(C)C 85163201 572695516 /nfs/dbraw/zinc/69/55/16/572695516.db2.gz ZOXKTMUZQROWIJ-SSDOTTSWSA-N 0 0 191.296 0.579 10 0 ACAERN OCCCSCc1ncno1 85163762 572695535 /nfs/dbraw/zinc/69/55/35/572695535.db2.gz FNVACXOBPYPFFW-UHFFFAOYSA-N 0 0 174.225 0.685 10 0 ACAERN Cn1cncc1C[C@H]([NH3+])CCC(=O)[O-] 85168852 572695543 /nfs/dbraw/zinc/69/55/43/572695543.db2.gz HTWHFDADNRDJLO-SSDOTTSWSA-N 0 0 197.238 0.155 10 0 ACAERN COC(=O)[C@H](C)NCc1ncccn1 54459518 572695635 /nfs/dbraw/zinc/69/56/35/572695635.db2.gz QTZGRYJLUPYAOA-ZETCQYMHSA-N 0 0 195.222 0.128 10 0 ACAERN Cc1nc(=O)n([Si](C)(C)C)[nH]1 196862759 572701282 /nfs/dbraw/zinc/70/12/82/572701282.db2.gz WFFFGEREJNRADI-UHFFFAOYSA-N 0 0 171.276 0.563 10 0 ACAERN O=C1NC[C@@H](CSCCCO)O1 85163352 572695665 /nfs/dbraw/zinc/69/56/65/572695665.db2.gz LQKXCWMFIOHSIL-LURJTMIESA-N 0 0 191.252 0.210 10 0 ACAERN COC(=O)CN(C)c1cccc(N)n1 87726897 572695759 /nfs/dbraw/zinc/69/57/59/572695759.db2.gz RIEPWPOSNXDTQF-UHFFFAOYSA-N 0 0 195.222 0.273 10 0 ACAERN Nc1cnnn1CCCc1cnoc1 713463475 572695776 /nfs/dbraw/zinc/69/57/76/572695776.db2.gz UZHFRJGCALTBLY-UHFFFAOYSA-N 0 0 193.210 0.481 10 0 ACAERN Nc1cnc(SCCCO)nc1 85162500 572695796 /nfs/dbraw/zinc/69/57/96/572695796.db2.gz BEBRONVVUNGSBM-UHFFFAOYSA-N 0 0 185.252 0.533 10 0 ACAERN CC(=O)OC[C@@H](C)CCC(N)=O 238415915 572695802 /nfs/dbraw/zinc/69/58/02/572695802.db2.gz UEQKWKJLNDIBSC-LURJTMIESA-N 0 0 173.212 0.451 10 0 ACAERN CCOC[C@H](O)CSCCCO 85163178 572697646 /nfs/dbraw/zinc/69/76/46/572697646.db2.gz YHKYCVUMHQIFIW-QMMMGPOBSA-N 0 0 194.296 0.499 10 0 ACAERN Cn1cncc1C[C@@H]([NH3+])CCC(=O)[O-] 85168856 572695825 /nfs/dbraw/zinc/69/58/25/572695825.db2.gz HTWHFDADNRDJLO-ZETCQYMHSA-N 0 0 197.238 0.155 10 0 ACAERN CC[C@@H](OC)[C@H](CCO)OC 307872550 572695960 /nfs/dbraw/zinc/69/59/60/572695960.db2.gz LEIMPQMEIGVPKS-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC(=O)[C@H](NC)c1cncn1C 85170517 572695962 /nfs/dbraw/zinc/69/59/62/572695962.db2.gz FIQLGQGGCHORAE-MRVPVSSYSA-N 0 0 197.238 0.244 10 0 ACAERN COC(=O)CCC(=O)c1cncn1C 85168409 572695977 /nfs/dbraw/zinc/69/59/77/572695977.db2.gz KOVSQKOJHFSEFY-UHFFFAOYSA-N 0 0 196.206 0.556 10 0 ACAERN COC(=O)CC[C@H](O)c1cncn1C 85168511 572695984 /nfs/dbraw/zinc/69/59/84/572695984.db2.gz XMEVWPZQCQNVHI-QMMMGPOBSA-N 0 0 198.222 0.407 10 0 ACAERN CN1CC[C@H](SCCCO)C1=O 85163268 572696030 /nfs/dbraw/zinc/69/60/30/572696030.db2.gz LQBXAAITPUDLGT-ZETCQYMHSA-N 0 0 189.280 0.333 10 0 ACAERN COCCC(=O)CSC 54494320 572696033 /nfs/dbraw/zinc/69/60/33/572696033.db2.gz DQEVTUFFQBOFMA-UHFFFAOYSA-N 0 0 148.227 0.955 10 0 ACAERN Cc1nnc(CSCCCO)o1 85163473 572696073 /nfs/dbraw/zinc/69/60/73/572696073.db2.gz KLZAQZWVQPOJMQ-UHFFFAOYSA-N 0 0 188.252 0.994 10 0 ACAERN C[C@H](O)C[C@H]1CO[C@H](C)CC1=O 253486010 572696188 /nfs/dbraw/zinc/69/61/88/572696188.db2.gz TVBDEDTWEQNKLM-RNJXMRFFSA-N 0 0 172.224 0.751 10 0 ACAERN CN(C)C(=O)CCSCCCO 85163655 572696193 /nfs/dbraw/zinc/69/61/93/572696193.db2.gz KJVVSYFUVDBXMI-UHFFFAOYSA-N 0 0 191.296 0.580 10 0 ACAERN C[NH2+][C@H]1[C@@H](C(=O)[O-])CS[C@@H]1C 253486826 572696277 /nfs/dbraw/zinc/69/62/77/572696277.db2.gz ZWFQABRVQHONQS-NGJCXOISSA-N 0 0 175.253 0.411 10 0 ACAERN CCOC(=O)CNCc1cncn1C 85168890 572696322 /nfs/dbraw/zinc/69/63/22/572696322.db2.gz KDEYGGMGHXFSSB-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN NC(=O)CC1CCC(CC(N)=O)CC1 117457490 572696323 /nfs/dbraw/zinc/69/63/23/572696323.db2.gz KTKRWAZCJQRWDS-UHFFFAOYSA-N 0 0 198.266 0.544 10 0 ACAERN O=C1NC[C@H](CSCCCO)O1 85163351 572696390 /nfs/dbraw/zinc/69/63/90/572696390.db2.gz LQKXCWMFIOHSIL-ZCFIWIBFSA-N 0 0 191.252 0.210 10 0 ACAERN CCN[C@H](C(=O)OC)c1cncn1C 85170501 572696411 /nfs/dbraw/zinc/69/64/11/572696411.db2.gz ADFJIXDLMARVGO-QMMMGPOBSA-N 0 0 197.238 0.244 10 0 ACAERN C[C@H](CSCCCO)C(N)=O 85163293 572696432 /nfs/dbraw/zinc/69/64/32/572696432.db2.gz VOCZWSYUJOCFPV-ZCFIWIBFSA-N 0 0 177.269 0.223 10 0 ACAERN CC[C@H](SCCCO)C(N)=O 85163945 572696439 /nfs/dbraw/zinc/69/64/39/572696439.db2.gz DOOFFHAMTNCIHL-LURJTMIESA-N 0 0 177.269 0.366 10 0 ACAERN CC[C@H](OC)[C@@H](CCO)OC 307872549 572696444 /nfs/dbraw/zinc/69/64/44/572696444.db2.gz LEIMPQMEIGVPKS-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN CCC[NH2+][C@H](C(=O)[O-])c1cncn1C 85170474 572696505 /nfs/dbraw/zinc/69/65/05/572696505.db2.gz HDMGPRJQIMIAPH-QMMMGPOBSA-N 0 0 197.238 0.545 10 0 ACAERN CC(=O)CCC(=O)c1cncn1C 85168181 572696513 /nfs/dbraw/zinc/69/65/13/572696513.db2.gz XBCUGMLZADBRMC-UHFFFAOYSA-N 0 0 180.207 0.972 10 0 ACAERN C[C@H](CCO)Sc1cncc(N)n1 87725706 572696552 /nfs/dbraw/zinc/69/65/52/572696552.db2.gz PMWYJAWOKKJDFR-ZCFIWIBFSA-N 0 0 199.279 0.922 10 0 ACAERN COCCCN(C)c1cnc(N)cn1 87733890 572700252 /nfs/dbraw/zinc/70/02/52/572700252.db2.gz LKIJDLPULJPHGP-UHFFFAOYSA-N 0 0 196.254 0.532 10 0 ACAERN COC(=O)C[C@H](CF)CCO 307872496 572696661 /nfs/dbraw/zinc/69/66/61/572696661.db2.gz KUNOXQBFVZXPKI-ZCFIWIBFSA-N 0 0 164.176 0.518 10 0 ACAERN CO/C=C1\C[C@H]2COC(=O)N2C1 214832361 572696621 /nfs/dbraw/zinc/69/66/21/572696621.db2.gz RHRHHWRPUYSUMV-KNIZRNDPSA-N 0 0 169.180 0.741 10 0 ACAERN CC(C)NC(=O)CSCCCO 85163100 572696638 /nfs/dbraw/zinc/69/66/38/572696638.db2.gz GSRMFIIDBNSBHN-UHFFFAOYSA-N 0 0 191.296 0.627 10 0 ACAERN C[C@H](O)C[C@@H]1CO[C@@H](C)CC1=O 253486008 572696683 /nfs/dbraw/zinc/69/66/83/572696683.db2.gz TVBDEDTWEQNKLM-BIIVOSGPSA-N 0 0 172.224 0.751 10 0 ACAERN CCNC(=O)[C@H](C)SCCCO 85163876 572696737 /nfs/dbraw/zinc/69/67/37/572696737.db2.gz YZROZHXJFOUTMG-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN C[C@@H]1[C@H]([NH2+]C2CC2)[C@@H](C(=O)[O-])CN1C 253486750 572696799 /nfs/dbraw/zinc/69/67/99/572696799.db2.gz ZJYVSGKLBYYATB-YEPSODPASA-N 0 0 198.266 0.142 10 0 ACAERN CNC(=O)CCCSCCCO 85163238 572696807 /nfs/dbraw/zinc/69/68/07/572696807.db2.gz NOCGPFIFQJFVMA-UHFFFAOYSA-N 0 0 191.296 0.628 10 0 ACAERN C[C@H]1[C@H](C(=O)[O-])[C@@H]1CC[NH+](C)C 253486383 572696839 /nfs/dbraw/zinc/69/68/39/572696839.db2.gz WSBNUGJNMITCPQ-PRJMDXOYSA-N 0 0 171.240 0.905 10 0 ACAERN OCCCSCc1ncon1 85163623 572696845 /nfs/dbraw/zinc/69/68/45/572696845.db2.gz UFWBMFQGMTZTMC-UHFFFAOYSA-N 0 0 174.225 0.685 10 0 ACAERN CCc1cc(C(=O)NOC)n(CC)n1 85166613 572696862 /nfs/dbraw/zinc/69/68/62/572696862.db2.gz BXDRZKSRNGCZDK-UHFFFAOYSA-N 0 0 197.238 0.757 10 0 ACAERN CCOC[C@@H](C)Nc1cnc(N)cn1 87732587 572696892 /nfs/dbraw/zinc/69/68/92/572696892.db2.gz XPDWHYFJOJLARP-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN CCCOC(=O)c1c(N)c(C)nn1C 85167032 572696923 /nfs/dbraw/zinc/69/69/23/572696923.db2.gz ITFHFODRVWVJHN-UHFFFAOYSA-N 0 0 197.238 0.878 10 0 ACAERN COC(=O)CSc1cccc(N)n1 87732049 572696928 /nfs/dbraw/zinc/69/69/28/572696928.db2.gz WAQGGMFEMWPVRK-UHFFFAOYSA-N 0 0 198.247 0.929 10 0 ACAERN CSCCCOC(=O)C(C)=O 238420238 572700267 /nfs/dbraw/zinc/70/02/67/572700267.db2.gz HLKFOMXYDUPTKA-UHFFFAOYSA-N 0 0 176.237 0.872 10 0 ACAERN O=C(CSCCCO)NC1CC1 85163119 572697111 /nfs/dbraw/zinc/69/71/11/572697111.db2.gz KIHSIYAVZRCQMG-UHFFFAOYSA-N 0 0 189.280 0.381 10 0 ACAERN COC(=O)[C@H](OC)[C@@H](C)C(C)=O 238409178 572697145 /nfs/dbraw/zinc/69/71/45/572697145.db2.gz KVTCPXBMRPWUQB-CAHLUQPWSA-N 0 0 174.196 0.400 10 0 ACAERN CC(C)[NH2+][C@@H](C(=O)[O-])c1cncn1C 85170482 572697266 /nfs/dbraw/zinc/69/72/66/572697266.db2.gz UEXHNKBOLGGXGI-MRVPVSSYSA-N 0 0 197.238 0.544 10 0 ACAERN C/C=C\CS(=O)(=O)NC(C)C 307871891 572697326 /nfs/dbraw/zinc/69/73/26/572697326.db2.gz LVFJLBJXKGBNPN-PLNGDYQASA-N 0 0 177.269 0.890 10 0 ACAERN Nc1cnc(N(CCO)C2CC2)cn1 87733822 572700269 /nfs/dbraw/zinc/70/02/69/572700269.db2.gz DIGUXMINWUYRJU-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN CCOC[C@@H](O)CSCCCO 85163179 572697356 /nfs/dbraw/zinc/69/73/56/572697356.db2.gz YHKYCVUMHQIFIW-MRVPVSSYSA-N 0 0 194.296 0.499 10 0 ACAERN C[C@@H](CSCCCO)C(N)=O 85163292 572697359 /nfs/dbraw/zinc/69/73/59/572697359.db2.gz VOCZWSYUJOCFPV-LURJTMIESA-N 0 0 177.269 0.223 10 0 ACAERN OCCCSCCn1ccnc1 85163191 572697360 /nfs/dbraw/zinc/69/73/60/572697360.db2.gz CNCINTXPAFVLNB-UHFFFAOYSA-N 0 0 186.280 0.999 10 0 ACAERN C=CC(=O)NC[C@H]1CCO[C@H]1C 235310113 572697365 /nfs/dbraw/zinc/69/73/65/572697365.db2.gz DLODNCKYYSBSRZ-JGVFFNPUSA-N 0 0 169.224 0.714 10 0 ACAERN Nc1cnc(SCCCO)cn1 87734663 572697366 /nfs/dbraw/zinc/69/73/66/572697366.db2.gz VRNJOTNLYWOPHP-UHFFFAOYSA-N 0 0 185.252 0.533 10 0 ACAERN COC(=O)CCNc1cnc(N)cn1 87732433 572697373 /nfs/dbraw/zinc/69/73/73/572697373.db2.gz FPHKEHYBDICARO-UHFFFAOYSA-N 0 0 196.210 0.034 10 0 ACAERN CCN(C)C(=O)CSCCCO 85163941 572697389 /nfs/dbraw/zinc/69/73/89/572697389.db2.gz VUXQPTTVBLKWCO-UHFFFAOYSA-N 0 0 191.296 0.580 10 0 ACAERN CCN[C@@H](C(=O)OC)c1cncn1C 85170502 572697395 /nfs/dbraw/zinc/69/73/95/572697395.db2.gz ADFJIXDLMARVGO-MRVPVSSYSA-N 0 0 197.238 0.244 10 0 ACAERN C[NH2+][C@@H]1[C@H](C)SC[C@@H]1C(=O)[O-] 253486825 572697401 /nfs/dbraw/zinc/69/74/01/572697401.db2.gz ZWFQABRVQHONQS-HCWXCVPCSA-N 0 0 175.253 0.411 10 0 ACAERN C[C@H](SCCCO)C(=O)N(C)C 85163200 572697406 /nfs/dbraw/zinc/69/74/06/572697406.db2.gz ZOXKTMUZQROWIJ-ZETCQYMHSA-N 0 0 191.296 0.579 10 0 ACAERN C[C@@H](CCO)CNc1cnc(N)cn1 87733115 572697419 /nfs/dbraw/zinc/69/74/19/572697419.db2.gz DMSYUELXHBDKCL-ZETCQYMHSA-N 0 0 196.254 0.489 10 0 ACAERN CCc1cc(C(=O)CN)n(CC)n1 85166703 572697428 /nfs/dbraw/zinc/69/74/28/572697428.db2.gz GHXLOMHHNXHNEM-UHFFFAOYSA-N 0 0 181.239 0.607 10 0 ACAERN CC[N@@H+]1C[C@H](OC)C[C@@H](C(=O)[O-])C1 250374037 572697443 /nfs/dbraw/zinc/69/74/43/572697443.db2.gz WEBPKZDEWZGCHK-HTQZYQBOSA-N 0 0 187.239 0.428 10 0 ACAERN COC(=O)CC[C@@H](O)c1cncn1C 85168509 572697447 /nfs/dbraw/zinc/69/74/47/572697447.db2.gz XMEVWPZQCQNVHI-MRVPVSSYSA-N 0 0 198.222 0.407 10 0 ACAERN COc1cc(COC=O)ccc1N 238409973 572697475 /nfs/dbraw/zinc/69/74/75/572697475.db2.gz WMLDAHHOFPMWIO-UHFFFAOYSA-N 0 0 181.191 0.950 10 0 ACAERN CCCOCCOc1cnc(N)cn1 87734363 572697482 /nfs/dbraw/zinc/69/74/82/572697482.db2.gz ZLLRVEQWBXWEFH-UHFFFAOYSA-N 0 0 197.238 0.864 10 0 ACAERN O=C(CSCCCO)N1CCC1 85163284 572697491 /nfs/dbraw/zinc/69/74/91/572697491.db2.gz OQZCCYOPWKOKEM-UHFFFAOYSA-N 0 0 189.280 0.334 10 0 ACAERN C[C@@H](CO)CSc1cnc(N)cn1 87734659 572697532 /nfs/dbraw/zinc/69/75/32/572697532.db2.gz BETTVHWKTYBDGE-LURJTMIESA-N 0 0 199.279 0.779 10 0 ACAERN Cc1nc(CSCCCO)no1 85162995 572697536 /nfs/dbraw/zinc/69/75/36/572697536.db2.gz KMDDHSAFNNGYHN-UHFFFAOYSA-N 0 0 188.252 0.994 10 0 ACAERN C[C@H](CCO)Sc1cnc(N)cn1 87734668 572697561 /nfs/dbraw/zinc/69/75/61/572697561.db2.gz JTWWDVZXPXZAFF-ZCFIWIBFSA-N 0 0 199.279 0.922 10 0 ACAERN CC[C@@H](COC)Nc1cnc(N)cn1 87732951 572697598 /nfs/dbraw/zinc/69/75/98/572697598.db2.gz TXTHAKMMMSNDHG-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN OCCCSC[C@@H]1CCOCO1 85163618 572697664 /nfs/dbraw/zinc/69/76/64/572697664.db2.gz NGMTVLMVJDSKDE-QMMMGPOBSA-N 0 0 192.280 0.865 10 0 ACAERN CCOC(=O)[C@@H](NC)c1cncn1C 85170520 572697688 /nfs/dbraw/zinc/69/76/88/572697688.db2.gz FIQLGQGGCHORAE-QMMMGPOBSA-N 0 0 197.238 0.244 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](O)Cc1cn(C)nn1 235310514 572697731 /nfs/dbraw/zinc/69/77/31/572697731.db2.gz DAJSEADHPZCCDA-YEPSODPASA-N 0 0 181.239 0.375 10 0 ACAERN COCCOCc1nc(C)cc(N)n1 87735464 572697778 /nfs/dbraw/zinc/69/77/78/572697778.db2.gz AHJCHCXCPWTCSF-UHFFFAOYSA-N 0 0 197.238 0.530 10 0 ACAERN Cn1ncnc1CSCCCO 85163464 572697814 /nfs/dbraw/zinc/69/78/14/572697814.db2.gz BSDROCGZESSCGN-UHFFFAOYSA-N 0 0 187.268 0.431 10 0 ACAERN CC(C)N(CCO)c1cnc(N)cn1 87733818 572697827 /nfs/dbraw/zinc/69/78/27/572697827.db2.gz ZFTVBYZPONUMJP-UHFFFAOYSA-N 0 0 196.254 0.266 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])c1cncn1C 85182713 572700111 /nfs/dbraw/zinc/70/01/11/572700111.db2.gz KCQIYLRWBOEVRI-LURJTMIESA-N 0 0 183.211 0.155 10 0 ACAERN C[C@@H](NC(=O)C(F)F)[C@@H]1CCCO1 235209238 572697937 /nfs/dbraw/zinc/69/79/37/572697937.db2.gz FFCNZXXYIQCPPX-RITPCOANSA-N 0 0 193.193 0.935 10 0 ACAERN COCOC(=O)c1c(N)c(C)nn1C 85167155 572697947 /nfs/dbraw/zinc/69/79/47/572697947.db2.gz RJSRXDCFKHOKGQ-UHFFFAOYSA-N 0 0 199.210 0.071 10 0 ACAERN COC[C@H](C)Oc1cnc(N)cn1 87734359 572697950 /nfs/dbraw/zinc/69/79/50/572697950.db2.gz MPGPNAVDXCSBLZ-LURJTMIESA-N 0 0 183.211 0.473 10 0 ACAERN CCCN(CCO)c1cnc(N)cn1 87733633 572697983 /nfs/dbraw/zinc/69/79/83/572697983.db2.gz AWHAUKZMURFKJM-UHFFFAOYSA-N 0 0 196.254 0.268 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])c1cncn1C 85170470 572697985 /nfs/dbraw/zinc/69/79/85/572697985.db2.gz DOAJWYOYBHQMMD-SSDOTTSWSA-N 0 0 183.211 0.155 10 0 ACAERN CCNC(=O)CCSCCCO 85163033 572698014 /nfs/dbraw/zinc/69/80/14/572698014.db2.gz AOKVFPAKTBPCPB-UHFFFAOYSA-N 0 0 191.296 0.628 10 0 ACAERN C[C@H](CCCO)Nc1cnc(N)cn1 87733163 572698066 /nfs/dbraw/zinc/69/80/66/572698066.db2.gz ZMUKPCKEYZZPOL-SSDOTTSWSA-N 0 0 196.254 0.632 10 0 ACAERN Cc1noc(CSCCCO)n1 85163210 572698107 /nfs/dbraw/zinc/69/81/07/572698107.db2.gz RGMTUYMMSITCRQ-UHFFFAOYSA-N 0 0 188.252 0.994 10 0 ACAERN C[C@@H](NO)c1ccnn1C 235209278 572698112 /nfs/dbraw/zinc/69/81/12/572698112.db2.gz NTEBGRNJNLGSHG-RXMQYKEDSA-N 0 0 141.174 0.460 10 0 ACAERN CCNC(=O)[C@@H](C)SCCCO 85163875 572698153 /nfs/dbraw/zinc/69/81/53/572698153.db2.gz YZROZHXJFOUTMG-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])c1cncn1C 85170466 572698177 /nfs/dbraw/zinc/69/81/77/572698177.db2.gz DOAJWYOYBHQMMD-ZETCQYMHSA-N 0 0 183.211 0.155 10 0 ACAERN C[C@@H](O)[C@@H](CCC(=O)[O-])[NH+](C)C 238409576 572697876 /nfs/dbraw/zinc/69/78/76/572697876.db2.gz QVOLRJSRKFHHPZ-RNFRBKRXSA-N 0 0 175.228 0.162 10 0 ACAERN C[C@@H]1[C@H](CC[NH+](C)C)[C@H]1C(=O)[O-] 253486382 572697886 /nfs/dbraw/zinc/69/78/86/572697886.db2.gz WSBNUGJNMITCPQ-CSMHCCOUSA-N 0 0 171.240 0.905 10 0 ACAERN C[C@@H]1CC(=O)[C@H](CC(=O)[O-])[C@@H](C)[N@@H+]1C 253486457 572697897 /nfs/dbraw/zinc/69/78/97/572697897.db2.gz XESWNAHOZNLUIL-BWZBUEFSSA-N 0 0 199.250 0.759 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])[C@@H](O)c1ccccc1 74419874 572698224 /nfs/dbraw/zinc/69/82/24/572698224.db2.gz OKKCYZZUXLWRTG-SCZZXKLOSA-N 0 0 195.218 0.522 10 0 ACAERN CCN(CCOC)c1cnc(N)cn1 87733709 572698258 /nfs/dbraw/zinc/69/82/58/572698258.db2.gz NCSIEIMIHHBGGO-UHFFFAOYSA-N 0 0 196.254 0.532 10 0 ACAERN C[C@@H]1CC(=O)[C@@H](CC(=O)[O-])[C@@H](C)[N@@H+]1C 253486458 572698269 /nfs/dbraw/zinc/69/82/69/572698269.db2.gz XESWNAHOZNLUIL-PRJMDXOYSA-N 0 0 199.250 0.759 10 0 ACAERN CC(C)OCCOc1cnc(N)cn1 87734181 572698317 /nfs/dbraw/zinc/69/83/17/572698317.db2.gz SMPXZCIDXWWWJC-UHFFFAOYSA-N 0 0 197.238 0.863 10 0 ACAERN COC[C@@H](C)N(C)c1cnc(N)cn1 87733595 572698324 /nfs/dbraw/zinc/69/83/24/572698324.db2.gz BGWDVLVHQNFFFP-SSDOTTSWSA-N 0 0 196.254 0.530 10 0 ACAERN CCOC(=O)CNc1cnc(N)cn1 87732406 572698838 /nfs/dbraw/zinc/69/88/38/572698838.db2.gz RUDSEZPUTCIFNA-UHFFFAOYSA-N 0 0 196.210 0.034 10 0 ACAERN CNC(=O)[C@@H](C)SCCCO 85163428 572698376 /nfs/dbraw/zinc/69/83/76/572698376.db2.gz KTTASXVIPCWNRG-ZCFIWIBFSA-N 0 0 177.269 0.237 10 0 ACAERN OCCCSC[C@H]1CCOCO1 85163619 572698410 /nfs/dbraw/zinc/69/84/10/572698410.db2.gz NGMTVLMVJDSKDE-MRVPVSSYSA-N 0 0 192.280 0.865 10 0 ACAERN C[C@@H](CCO)Sc1cnc(N)cn1 87734665 572698497 /nfs/dbraw/zinc/69/84/97/572698497.db2.gz JTWWDVZXPXZAFF-LURJTMIESA-N 0 0 199.279 0.922 10 0 ACAERN O=C([O-])CCC[NH2+]Cc1cccnn1 236425560 572698621 /nfs/dbraw/zinc/69/86/21/572698621.db2.gz FEBAXYAWJLKZQZ-UHFFFAOYSA-N 0 0 195.222 0.431 10 0 ACAERN CC(C)[NH2+][C@H](C(=O)[O-])c1cncn1C 85170480 572698683 /nfs/dbraw/zinc/69/86/83/572698683.db2.gz UEXHNKBOLGGXGI-QMMMGPOBSA-N 0 0 197.238 0.544 10 0 ACAERN COC[C@H](C)CNc1cnc(N)cn1 87732624 572698688 /nfs/dbraw/zinc/69/86/88/572698688.db2.gz ZWKRAQOYEPDJCY-SSDOTTSWSA-N 0 0 196.254 0.753 10 0 ACAERN C[C@H](CO)CSc1cnc(N)cn1 87734661 572698719 /nfs/dbraw/zinc/69/87/19/572698719.db2.gz BETTVHWKTYBDGE-ZCFIWIBFSA-N 0 0 199.279 0.779 10 0 ACAERN COC1CC(Cn2nncc2N)C1 713467420 572700324 /nfs/dbraw/zinc/70/03/24/572700324.db2.gz VNWJIPILMOYXPN-UHFFFAOYSA-N 0 0 182.227 0.285 10 0 ACAERN Cn1cncc1[C@H]([NH2+]C1CC1)C(=O)[O-] 85170484 572698812 /nfs/dbraw/zinc/69/88/12/572698812.db2.gz RPQDXTJIGOJOAR-QMMMGPOBSA-N 0 0 195.222 0.298 10 0 ACAERN COCCSc1cnc(N)cn1 87734568 572698828 /nfs/dbraw/zinc/69/88/28/572698828.db2.gz MWYMNIWDNOBMGJ-UHFFFAOYSA-N 0 0 185.252 0.797 10 0 ACAERN CCC[NH2+][C@@H](C(=O)[O-])c1cncn1C 85170476 572698829 /nfs/dbraw/zinc/69/88/29/572698829.db2.gz HDMGPRJQIMIAPH-MRVPVSSYSA-N 0 0 197.238 0.545 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H](C)OC1=O 207888268 572698862 /nfs/dbraw/zinc/69/88/62/572698862.db2.gz MOSIEOKDQSGUKN-IYSWYEEDSA-N 0 0 171.196 0.217 10 0 ACAERN C[C@@H](O)[C@@H](CCO)CCCO 238409810 572698875 /nfs/dbraw/zinc/69/88/75/572698875.db2.gz AFIVIDMBCZXTLG-HTQZYQBOSA-N 0 0 162.229 0.138 10 0 ACAERN COC[C@H](C)N(C)c1cnc(N)cn1 87733593 572700338 /nfs/dbraw/zinc/70/03/38/572700338.db2.gz BGWDVLVHQNFFFP-ZETCQYMHSA-N 0 0 196.254 0.530 10 0 ACAERN C[C@H]1CCCC(=O)[C@@H]1CO 207885809 572699038 /nfs/dbraw/zinc/69/90/38/572699038.db2.gz BGNUTBCUJAURGB-NKWVEPMBSA-N 0 0 142.198 0.984 10 0 ACAERN CCC1=C[C@](C)(CCC(N)=O)OC1=O 212373959 572699117 /nfs/dbraw/zinc/69/91/17/572699117.db2.gz MPZMYGPOZNKLGE-JTQLQIEISA-N 0 0 197.234 0.904 10 0 ACAERN CC[NH2+][C@@H](CC(=O)[O-])c1cncn1C 85182723 572699193 /nfs/dbraw/zinc/69/91/93/572699193.db2.gz VMLMKEOAFWDIRD-ZETCQYMHSA-N 0 0 197.238 0.545 10 0 ACAERN COCC[C@H](C)Nc1cnc(N)cn1 87733047 572699225 /nfs/dbraw/zinc/69/92/25/572699225.db2.gz JRWVIYGLZMBSSS-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN CC(=O)N1[C@@H](CO)CSC1(C)C 196865537 572700360 /nfs/dbraw/zinc/70/03/60/572700360.db2.gz JFMCOLGAPKQZSR-ZETCQYMHSA-N 0 0 189.280 0.679 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])[C@@H](O)c1ccccc1 74419883 572699371 /nfs/dbraw/zinc/69/93/71/572699371.db2.gz OKKCYZZUXLWRTG-WPRPVWTQSA-N 0 0 195.218 0.522 10 0 ACAERN CCNC(=CC(=O)OC)OC 307872156 572699390 /nfs/dbraw/zinc/69/93/90/572699390.db2.gz XOKABAHLVVSEOB-AATRIKPKSA-N 0 0 159.185 0.257 10 0 ACAERN CCn1cncc1C[NH2+]CC(=O)[O-] 85183084 572699436 /nfs/dbraw/zinc/69/94/36/572699436.db2.gz MSYPMOQFARJVNG-UHFFFAOYSA-N 0 0 183.211 0.077 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)Cc1cn(C)nn1 235315309 572699471 /nfs/dbraw/zinc/69/94/71/572699471.db2.gz FSJFIKDKHAYWCB-HTRCEHHLSA-N 0 0 179.223 0.583 10 0 ACAERN C/C=C/C[N@H+](C)[C@H]1COC[C@H]1C(=O)[O-] 253630804 572699490 /nfs/dbraw/zinc/69/94/90/572699490.db2.gz MQHDULPDOSSHSD-BKIAHZASSA-N 0 0 199.250 0.594 10 0 ACAERN CC[N@@H+](C/C=C\C(=O)[O-])CCCO 308095549 572699499 /nfs/dbraw/zinc/69/94/99/572699499.db2.gz ZSEKWWSICWJRMH-HYXAFXHYSA-N 0 0 187.239 0.332 10 0 ACAERN COC[C@@H](C)Oc1cnc(N)cn1 87734360 572699507 /nfs/dbraw/zinc/69/95/07/572699507.db2.gz MPGPNAVDXCSBLZ-ZCFIWIBFSA-N 0 0 183.211 0.473 10 0 ACAERN CC[C@H](O)CCCN1C(=O)C=CC1=O 116459567 572699517 /nfs/dbraw/zinc/69/95/17/572699517.db2.gz IPMLINPGGLRZMC-QMMMGPOBSA-N 0 0 197.234 0.463 10 0 ACAERN CO[C@@H](C(=O)OC(C)(C)C)[C@@H](C)O 238409397 572699563 /nfs/dbraw/zinc/69/95/63/572699563.db2.gz BWXVEJKRSGCHFV-RNFRBKRXSA-N 0 0 190.239 0.724 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H](C)OC1=O 207888301 572699566 /nfs/dbraw/zinc/69/95/66/572699566.db2.gz MOSIEOKDQSGUKN-CAHLUQPWSA-N 0 0 171.196 0.217 10 0 ACAERN CCOCCCNc1cnc(N)cn1 87732280 572699593 /nfs/dbraw/zinc/69/95/93/572699593.db2.gz RXUUEHVIPXXXGR-UHFFFAOYSA-N 0 0 196.254 0.897 10 0 ACAERN C[C@H]1CCCC(=O)[C@H]1CO 207885890 572699630 /nfs/dbraw/zinc/69/96/30/572699630.db2.gz BGNUTBCUJAURGB-BQBZGAKWSA-N 0 0 142.198 0.984 10 0 ACAERN CC(=O)N[C@H]1CC[C@@H](C)OC1=O 207888227 572699652 /nfs/dbraw/zinc/69/96/52/572699652.db2.gz MOSIEOKDQSGUKN-VDTYLAMSSA-N 0 0 171.196 0.217 10 0 ACAERN COC(=O)[C@@H](C)SCC1COC1 308095942 572699660 /nfs/dbraw/zinc/69/96/60/572699660.db2.gz YKPBCNPTBNYQKT-ZCFIWIBFSA-N 0 0 190.264 0.928 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])[C@H](O)c1ccccc1 74419887 572699670 /nfs/dbraw/zinc/69/96/70/572699670.db2.gz OKKCYZZUXLWRTG-WCBMZHEXSA-N 0 0 195.218 0.522 10 0 ACAERN CCOCCNc1cnc(N)cn1 87732160 572699756 /nfs/dbraw/zinc/69/97/56/572699756.db2.gz KMVODPXZIFWVFQ-UHFFFAOYSA-N 0 0 182.227 0.507 10 0 ACAERN COCc1cc(COC2C[NH2+]C2)no1 85222811 572699759 /nfs/dbraw/zinc/69/97/59/572699759.db2.gz DHYQDSMRHUWYDM-UHFFFAOYSA-N 0 0 198.222 0.309 10 0 ACAERN C[C@@H]1CCCC(=O)[C@H]1CO 207885848 572699770 /nfs/dbraw/zinc/69/97/70/572699770.db2.gz BGNUTBCUJAURGB-RQJHMYQMSA-N 0 0 142.198 0.984 10 0 ACAERN CC[NH2+][C@H](CC(=O)[O-])c1cncn1C 85182725 572699773 /nfs/dbraw/zinc/69/97/73/572699773.db2.gz VMLMKEOAFWDIRD-SSDOTTSWSA-N 0 0 197.238 0.545 10 0 ACAERN NC(=O)CON[C@@H]1C=CCCC1 236168940 572699824 /nfs/dbraw/zinc/69/98/24/572699824.db2.gz JCWHNQHGFHJCOA-SSDOTTSWSA-N 0 0 170.212 0.102 10 0 ACAERN CC[C@H](COC)Nc1cnc(N)cn1 87732952 572699861 /nfs/dbraw/zinc/69/98/61/572699861.db2.gz TXTHAKMMMSNDHG-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])[C@H](O)c1ccccc1 74419877 572699872 /nfs/dbraw/zinc/69/98/72/572699872.db2.gz OKKCYZZUXLWRTG-PSASIEDQSA-N 0 0 195.218 0.522 10 0 ACAERN Cc1nn(C)nc1[C@@]1([NH3+])C[C@@H]2C[C@@H]2C1 253622251 572699878 /nfs/dbraw/zinc/69/98/78/572699878.db2.gz LKEPHQWXFFKZQE-MBTKJCJQSA-N 0 0 192.266 0.707 10 0 ACAERN COC(=O)[C@@H]1C[C@H](O)[C@@H]2CCC[C@@H]12 253621583 572699904 /nfs/dbraw/zinc/69/99/04/572699904.db2.gz DIJITIOKFLNBGN-BGZDPUMWSA-N 0 0 184.235 0.957 10 0 ACAERN C[C@@H](CCCO)Nc1cnc(N)cn1 87733161 572699926 /nfs/dbraw/zinc/69/99/26/572699926.db2.gz ZMUKPCKEYZZPOL-ZETCQYMHSA-N 0 0 196.254 0.632 10 0 ACAERN COCC[C@@H](C)Nc1cnc(N)cn1 87733049 572699931 /nfs/dbraw/zinc/69/99/31/572699931.db2.gz JRWVIYGLZMBSSS-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])c1cncn1C 85182714 572699937 /nfs/dbraw/zinc/69/99/37/572699937.db2.gz KCQIYLRWBOEVRI-ZCFIWIBFSA-N 0 0 183.211 0.155 10 0 ACAERN CCn1cncc1[C@@H]([NH3+])CC(=O)[O-] 85183217 572699946 /nfs/dbraw/zinc/69/99/46/572699946.db2.gz XLFFKLJZDZFTBD-LURJTMIESA-N 0 0 183.211 0.378 10 0 ACAERN C[C@H](CCO)CNc1cnc(N)cn1 87733117 572699974 /nfs/dbraw/zinc/69/99/74/572699974.db2.gz DMSYUELXHBDKCL-SSDOTTSWSA-N 0 0 196.254 0.489 10 0 ACAERN CCn1cncc1[C@H]([NH3+])CC(=O)[O-] 85183219 572699977 /nfs/dbraw/zinc/69/99/77/572699977.db2.gz XLFFKLJZDZFTBD-ZCFIWIBFSA-N 0 0 183.211 0.378 10 0 ACAERN COCCCNc1cnc(N)cn1 87732302 572699995 /nfs/dbraw/zinc/69/99/95/572699995.db2.gz SBHIBFTXNZKYCC-UHFFFAOYSA-N 0 0 182.227 0.507 10 0 ACAERN CCOC(=O)c1cc(COC)on1 85222288 572700121 /nfs/dbraw/zinc/70/01/21/572700121.db2.gz ATMMOZBGRLZRFT-UHFFFAOYSA-N 0 0 185.179 0.998 10 0 ACAERN COCCCCNc1cnc(N)cn1 87732576 572700143 /nfs/dbraw/zinc/70/01/43/572700143.db2.gz JYUWFXCKXUJANN-UHFFFAOYSA-N 0 0 196.254 0.897 10 0 ACAERN COC(=O)CSc1cnc(N)cn1 87734578 572700148 /nfs/dbraw/zinc/70/01/48/572700148.db2.gz BNVSNSZGTRYUMG-UHFFFAOYSA-N 0 0 199.235 0.324 10 0 ACAERN CC[N@H+]1C[C@@H](C(=O)[O-])C[C@@H](OC)C1 250374040 572700167 /nfs/dbraw/zinc/70/01/67/572700167.db2.gz WEBPKZDEWZGCHK-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN COCC[C@H](O)Cc1nc(C)nn1C 689752576 572700168 /nfs/dbraw/zinc/70/01/68/572700168.db2.gz MQBLVISJKYCYLT-QMMMGPOBSA-N 0 0 199.254 0.063 10 0 ACAERN COC[C@@H](C)CNc1cnc(N)cn1 87732622 572700198 /nfs/dbraw/zinc/70/01/98/572700198.db2.gz ZWKRAQOYEPDJCY-ZETCQYMHSA-N 0 0 196.254 0.753 10 0 ACAERN Cc1cc(N)nc(CSCCO)n1 87735553 572700213 /nfs/dbraw/zinc/70/02/13/572700213.db2.gz ORSHRIIMVQCNCN-UHFFFAOYSA-N 0 0 199.279 0.593 10 0 ACAERN CCOC[C@H](C)Nc1cnc(N)cn1 87732589 572700243 /nfs/dbraw/zinc/70/02/43/572700243.db2.gz XPDWHYFJOJLARP-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN CC(=O)Oc1cncnc1 117536281 572700246 /nfs/dbraw/zinc/70/02/46/572700246.db2.gz XEEAGKDJAADMBR-UHFFFAOYSA-N 0 0 138.126 0.402 10 0 ACAERN Cn1cncc1[C@H](CC(=O)[O-])[NH+](C)C 85182590 572700423 /nfs/dbraw/zinc/70/04/23/572700423.db2.gz YWTFLLSCKOUNGQ-ZETCQYMHSA-N 0 0 197.238 0.498 10 0 ACAERN NC(=O)CON[C@H]1C=CCCC1 236167766 572700529 /nfs/dbraw/zinc/70/05/29/572700529.db2.gz JCWHNQHGFHJCOA-ZETCQYMHSA-N 0 0 170.212 0.102 10 0 ACAERN COCc1cc(Cn2cncn2)no1 85222951 572700537 /nfs/dbraw/zinc/70/05/37/572700537.db2.gz DULDVRUKBBESFP-UHFFFAOYSA-N 0 0 194.194 0.461 10 0 ACAERN CCn1cncc1C[C@@H](C[NH3+])C(=O)[O-] 85183277 572700562 /nfs/dbraw/zinc/70/05/62/572700562.db2.gz UYKZTIJVJYQGCB-ZETCQYMHSA-N 0 0 197.238 0.105 10 0 ACAERN CSCCOC(=O)[C@H](C)NC=O 238421207 572700589 /nfs/dbraw/zinc/70/05/89/572700589.db2.gz LGFZHNUOTHPVFP-LURJTMIESA-N 0 0 191.252 0.027 10 0 ACAERN Cn1nncc1[C@@H](O)C1=COCCC1 307623507 572700632 /nfs/dbraw/zinc/70/06/32/572700632.db2.gz DYUOEKZBEYKGTB-VIFPVBQESA-N 0 0 195.222 0.543 10 0 ACAERN COC1CCC(n2nncc2N)CC1 713467415 572700756 /nfs/dbraw/zinc/70/07/56/572700756.db2.gz VNMOZOQJELGEMI-UHFFFAOYSA-N 0 0 196.254 0.990 10 0 ACAERN CC(=O)[C@@H]1C(=O)NC(=O)[C@H](C)[C@H]1C 253484853 572700781 /nfs/dbraw/zinc/70/07/81/572700781.db2.gz KCDNRUXYKXUOLX-WYDQCIBASA-N 0 0 183.207 0.120 10 0 ACAERN C[C@H](O)[C@H](O)COc1ccccc1O 238420248 572700806 /nfs/dbraw/zinc/70/08/06/572700806.db2.gz LRJVVLKVDOBFQF-IONNQARKSA-N 0 0 198.218 0.513 10 0 ACAERN CSCCOC(=O)[C@@H](C)NC=O 238421133 572700835 /nfs/dbraw/zinc/70/08/35/572700835.db2.gz LGFZHNUOTHPVFP-ZCFIWIBFSA-N 0 0 191.252 0.027 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1cncn1C 85182812 572700907 /nfs/dbraw/zinc/70/09/07/572700907.db2.gz JEKVISYGHHPLSG-NKWVEPMBSA-N 0 0 197.238 0.326 10 0 ACAERN CCOC(=O)[C@@H](O)c1cncn1C 85172072 572700941 /nfs/dbraw/zinc/70/09/41/572700941.db2.gz RQEROFBTQWDAFV-ZETCQYMHSA-N 0 0 184.195 0.017 10 0 ACAERN CSCCCN(C#N)C(N)=O 238419261 572700992 /nfs/dbraw/zinc/70/09/92/572700992.db2.gz VRLYIKXUGSBNDO-UHFFFAOYSA-N 0 0 173.241 0.601 10 0 ACAERN C[C@@H]1OCC[C@@H]1CNC(=O)N(C)C 235314759 572700993 /nfs/dbraw/zinc/70/09/93/572700993.db2.gz FTLIEDYQQWAFGC-JGVFFNPUSA-N 0 0 186.255 0.683 10 0 ACAERN CNc1nccc(N2CC(C)(O)C2)n1 307619988 572701007 /nfs/dbraw/zinc/70/10/07/572701007.db2.gz ALNUJLMNLNJNRW-UHFFFAOYSA-N 0 0 194.238 0.089 10 0 ACAERN CC1(C)OCC[C@H](CCO)O1 196860621 572701049 /nfs/dbraw/zinc/70/10/49/572701049.db2.gz WIBQXQZIIZKUBT-ZETCQYMHSA-N 0 0 160.213 0.910 10 0 ACAERN CC(=O)[C@@H]1C(=O)NC(=O)[C@H](C)[C@@H]1C 253484850 572701177 /nfs/dbraw/zinc/70/11/77/572701177.db2.gz KCDNRUXYKXUOLX-HBPOCXIASA-N 0 0 183.207 0.120 10 0 ACAERN Cc1nncc([C@@]2([NH3+])C[C@@H]3C[C@@H]3C2)n1 253622609 572701167 /nfs/dbraw/zinc/70/11/67/572701167.db2.gz WIXONUFYBLQXOA-MBTKJCJQSA-N 0 0 190.250 0.764 10 0 ACAERN C[C@@H]([NH2+]C[C@@H](O)CC(=O)[O-])C1CC1 235209588 572701073 /nfs/dbraw/zinc/70/10/73/572701073.db2.gz FTRYJUFEAQUARG-SVRRBLITSA-N 0 0 187.239 0.210 10 0 ACAERN O=C(OCCCF)C(=O)C1CC1 308095965 572701132 /nfs/dbraw/zinc/70/11/32/572701132.db2.gz YNTFFTXTWXAQHV-UHFFFAOYSA-N 0 0 174.171 0.868 10 0 ACAERN Cc1cc(N)n(Cc2ccncn2)n1 70531638 572701272 /nfs/dbraw/zinc/70/12/72/572701272.db2.gz FXGXWKFGYNVAJJ-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN COc1nc(N)nc(C(F)F)n1 196864672 572701296 /nfs/dbraw/zinc/70/12/96/572701296.db2.gz NATFMZGNQCJSCM-UHFFFAOYSA-N 0 0 176.126 0.400 10 0 ACAERN CO[C@@H]1CC[C@@H](N2C(=O)CNC2=O)C1 234801081 572701324 /nfs/dbraw/zinc/70/13/24/572701324.db2.gz JYIMHFPEIMKXSC-RNFRBKRXSA-N 0 0 198.222 0.106 10 0 ACAERN Nc1cnnn1C[C@H]1CCCC[C@@H]1O 713465927 572701343 /nfs/dbraw/zinc/70/13/43/572701343.db2.gz BWXANUFRALKPHZ-SFYZADRCSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnnn1C[C@@H]1CCCC[C@@H]1O 713465928 572701435 /nfs/dbraw/zinc/70/14/35/572701435.db2.gz BWXANUFRALKPHZ-YUMQZZPRSA-N 0 0 196.254 0.411 10 0 ACAERN CC1(C)OC[C@@H]2NC(=O)CC[C@@H]2O1 196860522 572701447 /nfs/dbraw/zinc/70/14/47/572701447.db2.gz BBEYQGZXUUMRFL-BQBZGAKWSA-N 0 0 185.223 0.417 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccnc(C=O)c1 214760711 572701539 /nfs/dbraw/zinc/70/15/39/572701539.db2.gz WFTZCDJPJSOQQH-QMMMGPOBSA-N 0 0 194.190 0.021 10 0 ACAERN COC(=O)C[C@H](N)C(=O)c1ccco1 74460386 572701576 /nfs/dbraw/zinc/70/15/76/572701576.db2.gz CGMKFUKRHUCVHF-LURJTMIESA-N 0 0 197.190 0.353 10 0 ACAERN CSCC[C@@H](C(C)=O)C(N)=O 238421483 572701583 /nfs/dbraw/zinc/70/15/83/572701583.db2.gz NPYAYXJENRAIMI-LURJTMIESA-N 0 0 175.253 0.430 10 0 ACAERN COCC[C@@H](O)Cc1nc(C)nn1C 689752573 572701630 /nfs/dbraw/zinc/70/16/30/572701630.db2.gz MQBLVISJKYCYLT-MRVPVSSYSA-N 0 0 199.254 0.063 10 0 ACAERN CCn1cncc1C[C@H](C[NH3+])C(=O)[O-] 85183278 572701631 /nfs/dbraw/zinc/70/16/31/572701631.db2.gz UYKZTIJVJYQGCB-SSDOTTSWSA-N 0 0 197.238 0.105 10 0 ACAERN CC(=O)NCC[C@H](C)CCCO 238420016 572701646 /nfs/dbraw/zinc/70/16/46/572701646.db2.gz FOCHNQLWZFEIMY-MRVPVSSYSA-N 0 0 173.256 0.921 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])C(=O)c1ccco1 74460361 572701727 /nfs/dbraw/zinc/70/17/27/572701727.db2.gz MASJXDDNGHUDAR-YFKPBYRVSA-N 0 0 183.163 0.264 10 0 ACAERN CCn1cncc1CNCC(=O)OC 85182948 572701607 /nfs/dbraw/zinc/70/16/07/572701607.db2.gz WAWPFINMCUDHJB-UHFFFAOYSA-N 0 0 197.238 0.166 10 0 ACAERN COC(=O)[C@@H]1C[C@H](O)[C@H]2CCC[C@H]21 253621585 572701760 /nfs/dbraw/zinc/70/17/60/572701760.db2.gz DIJITIOKFLNBGN-XAVMHZPKSA-N 0 0 184.235 0.957 10 0 ACAERN OCc1cncn1CC[NH+]1CCCC1 85215736 572701821 /nfs/dbraw/zinc/70/18/21/572701821.db2.gz KGVADYOTBDNVBH-UHFFFAOYSA-N 0 0 195.266 0.471 10 0 ACAERN NC(=O)NOCC[C@H]1CCCO1 308095621 572701830 /nfs/dbraw/zinc/70/18/30/572701830.db2.gz XYTPOPSQZVYHRV-ZCFIWIBFSA-N 0 0 174.200 0.155 10 0 ACAERN Cn1nnc(C[C@H](O)CC(C)(C)C)n1 236165743 572701846 /nfs/dbraw/zinc/70/18/46/572701846.db2.gz FPPBGOVTBIWYCM-ZETCQYMHSA-N 0 0 198.270 0.550 10 0 ACAERN C[C@@H](NC(=O)C(F)F)[C@H]1CCCO1 235209439 572701897 /nfs/dbraw/zinc/70/18/97/572701897.db2.gz FFCNZXXYIQCPPX-PHDIDXHHSA-N 0 0 193.193 0.935 10 0 ACAERN Cc1nc(=O)cc2n1CC(N)=CN2 253484867 572701901 /nfs/dbraw/zinc/70/19/01/572701901.db2.gz KEYUGUAAHWGHJI-UHFFFAOYSA-N 0 0 178.195 0.332 10 0 ACAERN [NH3+]C[C@](O)(CCO)c1ccccc1 116452058 572701926 /nfs/dbraw/zinc/70/19/26/572701926.db2.gz FQVZYAWEHJHPOW-SNVBAGLBSA-N 0 0 181.235 0.215 10 0 ACAERN COC(=O)[C@@H]1C[C@H](O)[C@@H]2CCC[C@H]12 253621584 572701948 /nfs/dbraw/zinc/70/19/48/572701948.db2.gz DIJITIOKFLNBGN-KDXUFGMBSA-N 0 0 184.235 0.957 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])C(=O)c1ccco1 74460351 572701954 /nfs/dbraw/zinc/70/19/54/572701954.db2.gz HKEMQMPOEVYKFK-ZCFIWIBFSA-N 0 0 197.190 0.525 10 0 ACAERN CC(=O)N1[C@H](CO)CSC1(C)C 196865522 572701968 /nfs/dbraw/zinc/70/19/68/572701968.db2.gz JFMCOLGAPKQZSR-SSDOTTSWSA-N 0 0 189.280 0.679 10 0 ACAERN [NH3+]C[C@H](O)c1ccc2ncoc2c1[O-] 214761425 572701979 /nfs/dbraw/zinc/70/19/79/572701979.db2.gz AYJCVZXMANSJRV-ZETCQYMHSA-N 0 0 194.190 0.526 10 0 ACAERN Cn1cncc1[C@@H](CC(=O)[O-])[NH+](C)C 85182588 572702022 /nfs/dbraw/zinc/70/20/22/572702022.db2.gz YWTFLLSCKOUNGQ-SSDOTTSWSA-N 0 0 197.238 0.498 10 0 ACAERN CCC[C@@](O)([C@@H](C)[NH3+])P(=O)([O-])[O-] 196863544 572702048 /nfs/dbraw/zinc/70/20/48/572702048.db2.gz OUCVNGGDGNQNSR-RITPCOANSA-N 0 0 197.171 0.000 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])c1cncn1C 85182815 572702064 /nfs/dbraw/zinc/70/20/64/572702064.db2.gz JEKVISYGHHPLSG-BQBZGAKWSA-N 0 0 197.238 0.326 10 0 ACAERN CC1(C)OC[C@H]2NC(=O)CC[C@@H]2O1 196860514 572702078 /nfs/dbraw/zinc/70/20/78/572702078.db2.gz BBEYQGZXUUMRFL-RQJHMYQMSA-N 0 0 185.223 0.417 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])c1cncn1C 85182817 572702164 /nfs/dbraw/zinc/70/21/64/572702164.db2.gz JEKVISYGHHPLSG-RQJHMYQMSA-N 0 0 197.238 0.326 10 0 ACAERN O=C([O-])CC[NH2+]CC[C@@H]1CCOC1 236429286 572703348 /nfs/dbraw/zinc/70/33/48/572703348.db2.gz ORXVUKSMDLENPQ-MRVPVSSYSA-N 0 0 187.239 0.477 10 0 ACAERN CCc1nccn1[C@@H]1CCN(C)C1=O 70584012 572703580 /nfs/dbraw/zinc/70/35/80/572703580.db2.gz XQGPPDMUCXIVBX-MRVPVSSYSA-N 0 0 193.250 0.849 10 0 ACAERN CC[C@@H](O)CCCN1C(=O)C=CC1=O 116459564 572702355 /nfs/dbraw/zinc/70/23/55/572702355.db2.gz IPMLINPGGLRZMC-MRVPVSSYSA-N 0 0 197.234 0.463 10 0 ACAERN O=C([O-])CN(C[C@@H]1CCC[NH2+]1)C1CC1 236427871 572704222 /nfs/dbraw/zinc/70/42/22/572704222.db2.gz XUENJPKFKDFZKJ-QMMMGPOBSA-N 0 0 198.266 0.287 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])C(=O)c1ccco1 74460350 572702395 /nfs/dbraw/zinc/70/23/95/572702395.db2.gz HKEMQMPOEVYKFK-LURJTMIESA-N 0 0 197.190 0.525 10 0 ACAERN C[C@@H](CCCCO)N1C(=O)C=CC1=O 116459700 572702416 /nfs/dbraw/zinc/70/24/16/572702416.db2.gz IICWBZRXSOBSQT-QMMMGPOBSA-N 0 0 197.234 0.463 10 0 ACAERN [NH3+]C[C@@](O)(CCO)c1ccccc1 116452055 572702418 /nfs/dbraw/zinc/70/24/18/572702418.db2.gz FQVZYAWEHJHPOW-JTQLQIEISA-N 0 0 181.235 0.215 10 0 ACAERN O=C(/C=C/C1CC1)OC1COC1 308096468 572702478 /nfs/dbraw/zinc/70/24/78/572702478.db2.gz ZBSRNQROWWSOSW-ONEGZZNKSA-N 0 0 168.192 0.895 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])c1ccnc(C=O)c1 214760671 572702512 /nfs/dbraw/zinc/70/25/12/572702512.db2.gz WFTZCDJPJSOQQH-MRVPVSSYSA-N 0 0 194.190 0.021 10 0 ACAERN O=C([O-])CC[NH2+]CC[C@H]1CCOC1 236429292 572702547 /nfs/dbraw/zinc/70/25/47/572702547.db2.gz ORXVUKSMDLENPQ-QMMMGPOBSA-N 0 0 187.239 0.477 10 0 ACAERN NNc1ccnc(-c2ccncn2)n1 70559206 572702563 /nfs/dbraw/zinc/70/25/63/572702563.db2.gz UUAUMCOZBVOIBN-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN CCNC(=O)[C@H](C)n1cncc1C=O 85194429 572702571 /nfs/dbraw/zinc/70/25/71/572702571.db2.gz ZWBRRSKOSBVLIQ-ZETCQYMHSA-N 0 0 195.222 0.393 10 0 ACAERN COCCCn1cncc1C=O 85194133 572702639 /nfs/dbraw/zinc/70/26/39/572702639.db2.gz UWNSZQWLHAHZQH-UHFFFAOYSA-N 0 0 168.196 0.732 10 0 ACAERN C[C@@H](O)CCC(=O)N1CC=CC1 238429337 572702667 /nfs/dbraw/zinc/70/26/67/572702667.db2.gz BNMBWCFRYVXKLO-MRVPVSSYSA-N 0 0 169.224 0.546 10 0 ACAERN CO[P@](=O)(OCC(=O)[O-])[C@H](C)[NH3+] 238429508 572702673 /nfs/dbraw/zinc/70/26/73/572702673.db2.gz WXHBOGPNTYMLRG-BAVBESHTSA-N 0 0 197.127 0.232 10 0 ACAERN CO[C@H]1CCC[C@H](n2nncc2N)C1 713466486 572702685 /nfs/dbraw/zinc/70/26/85/572702685.db2.gz MKEZUSRKMJMAJL-YUMQZZPRSA-N 0 0 196.254 0.990 10 0 ACAERN CC(=O)O[C@](C)(C(C)=O)[C@H](C)O 238429413 572702693 /nfs/dbraw/zinc/70/26/93/572702693.db2.gz SUSBVGPRJRGOIW-XNCJUZBTSA-N 0 0 174.196 0.278 10 0 ACAERN C=COCCC[NH2+][C@@H](C)C(=O)[O-] 85230819 572702697 /nfs/dbraw/zinc/70/26/97/572702697.db2.gz OJTVUMQEULZOAM-ZETCQYMHSA-N 0 0 173.212 0.599 10 0 ACAERN C[C@@H]([C@@H](O)CCC(=O)[O-])[NH+](C)C 238429166 572702728 /nfs/dbraw/zinc/70/27/28/572702728.db2.gz DZBODKIIXMGACJ-BQBZGAKWSA-N 0 0 175.228 0.162 10 0 ACAERN COCC[N@@H+]1[C@H]2CC[C@@H]1CC(=O)C2 54603000 572702753 /nfs/dbraw/zinc/70/27/53/572702753.db2.gz LDFYSYZSCOTFKV-DTORHVGOSA-N 0 0 183.251 0.829 10 0 ACAERN CC(C)C[C@](C)(O)C[NH2+]CC(=O)[O-] 85230311 572702765 /nfs/dbraw/zinc/70/27/65/572702765.db2.gz IURUIZYSNGWNHQ-VIFPVBQESA-N 0 0 189.255 0.458 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cc(C=O)ccn1 214760779 572702799 /nfs/dbraw/zinc/70/27/99/572702799.db2.gz KBCMVZXJFPMYPS-SSDOTTSWSA-N 0 0 194.190 0.369 10 0 ACAERN O=Cc1cncn1CCn1cccn1 85194323 572702804 /nfs/dbraw/zinc/70/28/04/572702804.db2.gz JPJKRZDORBDELU-UHFFFAOYSA-N 0 0 190.206 0.592 10 0 ACAERN CC(C)n1c(O)c2[nH]cccc-2c1=O 196535293 572702810 /nfs/dbraw/zinc/70/28/10/572702810.db2.gz YGPCSUCOXKJCDN-JTQLQIEISA-N 0 0 192.218 0.937 10 0 ACAERN CC(O)=CC(=O)CC[C@@H](C)O 238429246 572702833 /nfs/dbraw/zinc/70/28/33/572702833.db2.gz LCKHTTSSPDQKIL-ZCFIWIBFSA-N 0 0 158.197 0.696 10 0 ACAERN C[C@H](O)[C@](C)(O)CCC(C)(C)O 238429128 572702862 /nfs/dbraw/zinc/70/28/62/572702862.db2.gz VUGLDGXXDTUFLB-IONNQARKSA-N 0 0 176.256 0.669 10 0 ACAERN O=C([O-])[C@@H]1CC[N@H+]2CCCC[C@H]2[C@@H]1O 253618656 572703472 /nfs/dbraw/zinc/70/34/72/572703472.db2.gz YUOCWZLFUUKGOR-HRDYMLBCSA-N 0 0 199.250 0.306 10 0 ACAERN C[C@H](O)CO[C@H]1CCCCO1 196531717 572702887 /nfs/dbraw/zinc/70/28/87/572702887.db2.gz PRKJZSRJOMTJKE-YUMQZZPRSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](O)[C@@H]([NH3+])C(C)(C)C 238429536 572702941 /nfs/dbraw/zinc/70/29/41/572702941.db2.gz FRYKBMAVXKOWCL-RRKCRQDMSA-N 0 0 189.255 0.441 10 0 ACAERN C[C@@H]1CCC[C@H](O)C12OCCO2 196534783 572702996 /nfs/dbraw/zinc/70/29/96/572702996.db2.gz DVJKVHQGAAPAKH-SFYZADRCSA-N 0 0 172.224 0.910 10 0 ACAERN C[C@@H](C(=O)N(C)C)n1cncc1C=O 85194357 572703013 /nfs/dbraw/zinc/70/30/13/572703013.db2.gz DPHUCKVXWXGKIZ-ZETCQYMHSA-N 0 0 195.222 0.345 10 0 ACAERN CN1C(=O)[C@@H]2CC=CC[C@@H]2NC1=S 196532179 572703059 /nfs/dbraw/zinc/70/30/59/572703059.db2.gz BARLOKXZFMIHNW-RQJHMYQMSA-N 0 0 196.275 0.668 10 0 ACAERN C=COCCCN[C@H](C)C(=O)OC 85230822 572703070 /nfs/dbraw/zinc/70/30/70/572703070.db2.gz ORPMAZCEFYKKKD-MRVPVSSYSA-N 0 0 187.239 0.688 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1ccnc(C=O)c1 214760894 572703071 /nfs/dbraw/zinc/70/30/71/572703071.db2.gz QKZRUFODDMNRBI-MRVPVSSYSA-N 0 0 194.190 0.369 10 0 ACAERN C[C@@H]([NH2+]CCc1cnn(C)c1)C(=O)[O-] 87765702 572703075 /nfs/dbraw/zinc/70/30/75/572703075.db2.gz KOKAOYGHEHJFSJ-SSDOTTSWSA-N 0 0 197.238 0.025 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cc(C=O)ccn1 214760825 572703105 /nfs/dbraw/zinc/70/31/05/572703105.db2.gz KBCMVZXJFPMYPS-ZETCQYMHSA-N 0 0 194.190 0.369 10 0 ACAERN O=C([O-])C1C[NH+](C[C@@H]2CCOC2)C1 70569604 572703171 /nfs/dbraw/zinc/70/31/71/572703171.db2.gz VOTLAYGDHQUEMZ-ZETCQYMHSA-N 0 0 185.223 0.039 10 0 ACAERN O=C1CC[C@@]2(CCC[C@H]2O)O1 196530979 572703175 /nfs/dbraw/zinc/70/31/75/572703175.db2.gz AOSLWNKIYGICKV-HTRCEHHLSA-N 0 0 156.181 0.607 10 0 ACAERN O=C([O-])CC[NH2+]C[C@H]1CCCCN1 236429407 572703177 /nfs/dbraw/zinc/70/31/77/572703177.db2.gz JDRUDAZLLNALDZ-MRVPVSSYSA-N 0 0 186.255 0.193 10 0 ACAERN Cn1cnc(CCNCC(F)F)n1 87766113 572703184 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168.240 0.215 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])c1cc(C=O)ccn1 214760538 572703264 /nfs/dbraw/zinc/70/32/64/572703264.db2.gz TYNBESCMSFFIFL-SSDOTTSWSA-N 0 0 194.190 0.021 10 0 ACAERN O=C([O-])C1C[NH+]([C@H]2CCCC[C@H]2O)C1 70569716 572703296 /nfs/dbraw/zinc/70/32/96/572703296.db2.gz QXICIIJLEITVJN-DTWKUNHWSA-N 0 0 199.250 0.306 10 0 ACAERN O=C([O-])CC[NH2+]CCOCC1CC1 236429259 572703304 /nfs/dbraw/zinc/70/33/04/572703304.db2.gz QZHQOLJOYVQKDZ-UHFFFAOYSA-N 0 0 187.239 0.477 10 0 ACAERN CO[C@H](C)C[C@@H](O)C(C)(C)CO 214841404 572703308 /nfs/dbraw/zinc/70/33/08/572703308.db2.gz CMMGEBNITYEIMH-HTQZYQBOSA-N 0 0 176.256 0.791 10 0 ACAERN CO[C@@H](C)C[C@H](O)C(C)(C)CO 214841299 572703334 /nfs/dbraw/zinc/70/33/34/572703334.db2.gz CMMGEBNITYEIMH-YUMQZZPRSA-N 0 0 176.256 0.791 10 0 ACAERN CCNC(=O)c1ncccc1CO 196535372 572704851 /nfs/dbraw/zinc/70/48/51/572704851.db2.gz ZUFPQWBBWLOZCV-UHFFFAOYSA-N 0 0 180.207 0.324 10 0 ACAERN [NH3+]C[C@@H](O)c1ccc2ncoc2c1[O-] 214761377 572703394 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70584010 572703811 /nfs/dbraw/zinc/70/38/11/572703811.db2.gz LMZJVMWJNOBGKB-MRVPVSSYSA-N 0 0 179.223 0.595 10 0 ACAERN CCNC(=O)[C@@H](C)n1cncc1C=O 85194425 572703833 /nfs/dbraw/zinc/70/38/33/572703833.db2.gz ZWBRRSKOSBVLIQ-SSDOTTSWSA-N 0 0 195.222 0.393 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ccnc(CO)c1 214840289 572703835 /nfs/dbraw/zinc/70/38/35/572703835.db2.gz FWSWTWKLTBWPPR-QMMMGPOBSA-N 0 0 196.206 0.048 10 0 ACAERN C[C@H]1CCC2(OCCO2)[C@H](O)C1 196534825 572703844 /nfs/dbraw/zinc/70/38/44/572703844.db2.gz KHQWQORWRAXOBY-JGVFFNPUSA-N 0 0 172.224 0.910 10 0 ACAERN CO[C@@H]1[C@H]2C[C@@H]3CN(N)[C@@H]1[C@H]3C2 307625478 572703855 /nfs/dbraw/zinc/70/38/55/572703855.db2.gz GLNRYJKYGSCPKY-KVEIKIFDSA-N 0 0 168.240 0.215 10 0 ACAERN CCOCC[NH+]1CC(C(=O)[O-])C1 70569538 572703864 /nfs/dbraw/zinc/70/38/64/572703864.db2.gz JEKUQEZEVOJNLO-UHFFFAOYSA-N 0 0 173.212 0.039 10 0 ACAERN NOC[C@H](O)COCc1ccco1 214840836 572703869 /nfs/dbraw/zinc/70/38/69/572703869.db2.gz VCESNUYXGLXGBU-SSDOTTSWSA-N 0 0 187.195 0.047 10 0 ACAERN COC(=O)[C@H](C)NCCc1c[nH]cn1 85231345 572703902 /nfs/dbraw/zinc/70/39/02/572703902.db2.gz BOMMUOCDNXPPQA-ZETCQYMHSA-N 0 0 197.238 0.103 10 0 ACAERN O=C([O-])[C@H](Cc1ccccc1)[NH2+]CO 117534064 572703914 /nfs/dbraw/zinc/70/39/14/572703914.db2.gz VZQNWPMWABFUOZ-VIFPVBQESA-N 0 0 195.218 0.222 10 0 ACAERN COC(=O)CCC[NH2+][C@H](C)C(=O)[O-] 85231132 572703939 /nfs/dbraw/zinc/70/39/39/572703939.db2.gz ALZQDYNSZURJCW-ZCFIWIBFSA-N 0 0 189.211 0.002 10 0 ACAERN C[C@H](O)CC[C@@H](O)CCCCO 238434608 572703983 /nfs/dbraw/zinc/70/39/83/572703983.db2.gz LORPSDHILBAXNG-IUCAKERBSA-N 0 0 176.256 0.671 10 0 ACAERN O=CO[C@@H]1CC[C@H]2CCC(=O)[C@H]21 196539387 572704021 /nfs/dbraw/zinc/70/40/21/572704021.db2.gz JTJCHTHZPPNIDQ-VDAHYXPESA-N 0 0 168.192 0.917 10 0 ACAERN C=COCCCN[C@@H](C)C(=O)OC 85230821 572704068 /nfs/dbraw/zinc/70/40/68/572704068.db2.gz ORPMAZCEFYKKKD-QMMMGPOBSA-N 0 0 187.239 0.688 10 0 ACAERN NC(=O)CC[N@@H+]1[C@H]2CC[C@@H]1CC(=O)C2 54603264 572704096 /nfs/dbraw/zinc/70/40/96/572704096.db2.gz TXTHLGODIUZBPQ-OCAPTIKFSA-N 0 0 196.250 0.058 10 0 ACAERN C/C=C\[C@H](OC)[C@@H](O)[C@@H](C)O 307873987 572704099 /nfs/dbraw/zinc/70/40/99/572704099.db2.gz LWEONOORUHCCFM-ZCMOQUQXSA-N 0 0 160.213 0.319 10 0 ACAERN C[C@H]1CCC2(OCCO2)[C@@H](O)C1 196534850 572704104 /nfs/dbraw/zinc/70/41/04/572704104.db2.gz KHQWQORWRAXOBY-YUMQZZPRSA-N 0 0 172.224 0.910 10 0 ACAERN COC[C@H](C)Cn1cncc1C=O 85194726 572704122 /nfs/dbraw/zinc/70/41/22/572704122.db2.gz BNDDFKVYODTVOW-MRVPVSSYSA-N 0 0 182.223 0.978 10 0 ACAERN O=Cc1cncn1CCn1ccnc1 85194325 572704125 /nfs/dbraw/zinc/70/41/25/572704125.db2.gz KSYFDBUBIVZZDM-UHFFFAOYSA-N 0 0 190.206 0.592 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ccnc(C=O)c1 214760944 572704133 /nfs/dbraw/zinc/70/41/33/572704133.db2.gz QKZRUFODDMNRBI-QMMMGPOBSA-N 0 0 194.190 0.369 10 0 ACAERN O=C([O-])[C@@H]1CC[N@H+]2CCCC[C@@H]2[C@@H]1O 253618657 572704148 /nfs/dbraw/zinc/70/41/48/572704148.db2.gz YUOCWZLFUUKGOR-IWSPIJDZSA-N 0 0 199.250 0.306 10 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177.631 0.892 10 0 ACAERN C[C@H](C(=O)N(C)C)n1cncc1C=O 85194360 572704295 /nfs/dbraw/zinc/70/42/95/572704295.db2.gz DPHUCKVXWXGKIZ-SSDOTTSWSA-N 0 0 195.222 0.345 10 0 ACAERN Cn1cc(CC[NH2+]CCC(=O)[O-])cn1 87766414 572704327 /nfs/dbraw/zinc/70/43/27/572704327.db2.gz GEWPJRQQSDKQRR-UHFFFAOYSA-N 0 0 197.238 0.027 10 0 ACAERN C[C@H]1CCC[C@H](O)C12OCCO2 196534795 572705328 /nfs/dbraw/zinc/70/53/28/572705328.db2.gz DVJKVHQGAAPAKH-YUMQZZPRSA-N 0 0 172.224 0.910 10 0 ACAERN CC(C)C[C@@](C)(O)C[NH2+]CC(=O)[O-] 85230312 572704417 /nfs/dbraw/zinc/70/44/17/572704417.db2.gz IURUIZYSNGWNHQ-SECBINFHSA-N 0 0 189.255 0.458 10 0 ACAERN COC(=O)C[C@H](O)CC1CC1 307873955 572704423 /nfs/dbraw/zinc/70/44/23/572704423.db2.gz LSTPRVHWZRHKJD-SSDOTTSWSA-N 0 0 158.197 0.711 10 0 ACAERN CN1C(=O)c2ncccc2[C@H]1O 196535424 572704473 /nfs/dbraw/zinc/70/44/73/572704473.db2.gz SFVPNMIUNXRUIW-SSDOTTSWSA-N 0 0 164.164 0.158 10 0 ACAERN COc1cc(OC)c(C(=O)CN)cn1 214840356 572704770 /nfs/dbraw/zinc/70/47/70/572704770.db2.gz 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/nfs/dbraw/zinc/70/48/23/572704823.db2.gz DQXXKLYTOYMITI-UHFFFAOYSA-N 0 0 142.202 0.476 10 0 ACAERN CCc1nccn1[C@H]1CCN(C)C1=O 70584013 572704929 /nfs/dbraw/zinc/70/49/29/572704929.db2.gz XQGPPDMUCXIVBX-QMMMGPOBSA-N 0 0 193.250 0.849 10 0 ACAERN CC(C)n1c(O)c2[nH]cccc-2c1=O 196535284 572704872 /nfs/dbraw/zinc/70/48/72/572704872.db2.gz YGPCSUCOXKJCDN-SNVBAGLBSA-N 0 0 192.218 0.937 10 0 ACAERN O=C([O-])C1C[NH+]([C@H]2CCCC[C@@H]2O)C1 70569715 572705802 /nfs/dbraw/zinc/70/58/02/572705802.db2.gz QXICIIJLEITVJN-IUCAKERBSA-N 0 0 199.250 0.306 10 0 ACAERN O=CO[C@@H]1CC[C@H]2CCC(=O)[C@@H]21 196539367 572704975 /nfs/dbraw/zinc/70/49/75/572704975.db2.gz JTJCHTHZPPNIDQ-FTLITQJKSA-N 0 0 168.192 0.917 10 0 ACAERN O=C([O-])C1C[NH+](C[C@H]2CCCCO2)C1 70569688 572704992 /nfs/dbraw/zinc/70/49/92/572704992.db2.gz WHLZGQVBYIOQRW-SECBINFHSA-N 0 0 199.250 0.572 10 0 ACAERN O=C1CC[C@]2(CCC[C@@H]2O)O1 196530988 572705067 /nfs/dbraw/zinc/70/50/67/572705067.db2.gz AOSLWNKIYGICKV-XPUUQOCRSA-N 0 0 156.181 0.607 10 0 ACAERN O=C1CC[C@]2(CCC[C@H]2O)O1 196530997 572705070 /nfs/dbraw/zinc/70/50/70/572705070.db2.gz AOSLWNKIYGICKV-SVRRBLITSA-N 0 0 156.181 0.607 10 0 ACAERN CC(C)NC(=O)Cn1cncc1C=O 85194237 572705209 /nfs/dbraw/zinc/70/52/09/572705209.db2.gz VLFAIVRXHPYPDR-UHFFFAOYSA-N 0 0 195.222 0.220 10 0 ACAERN CN1C(=O)[C@H]2CCCC[C@H]2NC1=S 196532123 572705241 /nfs/dbraw/zinc/70/52/41/572705241.db2.gz WWEIMCRBSIIIMC-NKWVEPMBSA-N 0 0 198.291 0.892 10 0 ACAERN CN1C(=O)[C@@H]2CCCC[C@H]2NC1=S 196532117 572705335 /nfs/dbraw/zinc/70/53/35/572705335.db2.gz WWEIMCRBSIIIMC-RNFRBKRXSA-N 0 0 198.291 0.892 10 0 ACAERN COCCOCCn1cncc1C=O 85194662 572705352 /nfs/dbraw/zinc/70/53/52/572705352.db2.gz QAGOHRUIALNOIM-UHFFFAOYSA-N 0 0 198.222 0.359 10 0 ACAERN COC[C@@H](C)Cn1cncc1C=O 85194724 572705421 /nfs/dbraw/zinc/70/54/21/572705421.db2.gz BNDDFKVYODTVOW-QMMMGPOBSA-N 0 0 182.223 0.978 10 0 ACAERN C/C=C\CCN1CCNC1=O 307875470 572705431 /nfs/dbraw/zinc/70/54/31/572705431.db2.gz SVMXUXCVKNVZAA-IHWYPQMZSA-N 0 0 154.213 0.978 10 0 ACAERN CN1C(=O)[C@@H]2CCCC[C@@H]2NC1=S 196532101 572705471 /nfs/dbraw/zinc/70/54/71/572705471.db2.gz WWEIMCRBSIIIMC-RQJHMYQMSA-N 0 0 198.291 0.892 10 0 ACAERN CO[C@H](C)C[C@H](O)C(C)(C)CO 214841351 572705504 /nfs/dbraw/zinc/70/55/04/572705504.db2.gz CMMGEBNITYEIMH-SFYZADRCSA-N 0 0 176.256 0.791 10 0 ACAERN CC(=O)Nc1nn(C)c2c1CCCN2 253618676 572705559 /nfs/dbraw/zinc/70/55/59/572705559.db2.gz BTCXAUDQLYLNBV-UHFFFAOYSA-N 0 0 194.238 0.737 10 0 ACAERN C[C@@H]1CCC2(OCCO2)[C@@H](O)C1 196534838 572705569 /nfs/dbraw/zinc/70/55/69/572705569.db2.gz KHQWQORWRAXOBY-SFYZADRCSA-N 0 0 172.224 0.910 10 0 ACAERN C[S@](=O)NCc1cccc(N)c1 307625186 572705570 /nfs/dbraw/zinc/70/55/70/572705570.db2.gz GLCMNUDDCHSSPJ-LBPRGKRZSA-N 0 0 184.264 0.652 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1ccnc(CO)c1 214840246 572705578 /nfs/dbraw/zinc/70/55/78/572705578.db2.gz FWSWTWKLTBWPPR-MRVPVSSYSA-N 0 0 196.206 0.048 10 0 ACAERN CC(C)NC(=O)c1ncccc1CO 196535386 572705588 /nfs/dbraw/zinc/70/55/88/572705588.db2.gz HBEJALSFDLAVHR-UHFFFAOYSA-N 0 0 194.234 0.712 10 0 ACAERN C[C@H](CO)OC(=O)N1CCCCC1 238434729 572705601 /nfs/dbraw/zinc/70/56/01/572705601.db2.gz KCCNRZLHKYBNMX-MRVPVSSYSA-N 0 0 187.239 0.990 10 0 ACAERN CN1C(=O)[C@H]2CC=CC[C@H]2NC1=S 196532208 572705603 /nfs/dbraw/zinc/70/56/03/572705603.db2.gz BARLOKXZFMIHNW-NKWVEPMBSA-N 0 0 196.275 0.668 10 0 ACAERN NC(C=O)c1nccnc1Cl 307874580 572705623 /nfs/dbraw/zinc/70/56/23/572705623.db2.gz SBKGGHBDRNXMIV-ONEGZZNKSA-N 0 0 171.587 0.945 10 0 ACAERN C[C@H](O)CCCSCC(N)=O 307874925 572705673 /nfs/dbraw/zinc/70/56/73/572705673.db2.gz NEUXMZSZROVJGL-LURJTMIESA-N 0 0 177.269 0.366 10 0 ACAERN C[C@H](c1ccccc1)[C@H](O)C(=O)CO 238434352 572705682 /nfs/dbraw/zinc/70/56/82/572705682.db2.gz REKXUWCQXLYDHS-KCJUWKMLSA-N 0 0 194.230 0.712 10 0 ACAERN C[C@H]1CCC[C@@H](O)C12OCCO2 196534813 572705706 /nfs/dbraw/zinc/70/57/06/572705706.db2.gz DVJKVHQGAAPAKH-JGVFFNPUSA-N 0 0 172.224 0.910 10 0 ACAERN CN1C(=O)[C@H]2CCCC[C@@H]2NC1=S 196532109 572705717 /nfs/dbraw/zinc/70/57/17/572705717.db2.gz WWEIMCRBSIIIMC-BQBZGAKWSA-N 0 0 198.291 0.892 10 0 ACAERN COC[C@@H](C)n1cncc1C=O 85194011 572705720 /nfs/dbraw/zinc/70/57/20/572705720.db2.gz MQFJTCVPUQGVJE-SSDOTTSWSA-N 0 0 168.196 0.903 10 0 ACAERN C[C@H](CCO)[N@@H+]1CCC[C@@H]1C(=O)[O-] 238434754 572705730 /nfs/dbraw/zinc/70/57/30/572705730.db2.gz HTWRBUSKGPFXBW-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN Cc1nccn1[C@H]1CCN(C)C1=O 70584011 572705762 /nfs/dbraw/zinc/70/57/62/572705762.db2.gz LMZJVMWJNOBGKB-QMMMGPOBSA-N 0 0 179.223 0.595 10 0 ACAERN CCCc1[n-]n(C)c(=O)c1C[NH3+] 253620674 572705779 /nfs/dbraw/zinc/70/57/79/572705779.db2.gz ZDPLWAPHPWIIPY-UHFFFAOYSA-N 0 0 169.228 0.537 10 0 ACAERN CN1CC[C@H](n2ccnc2)C1=O 70584008 572705793 /nfs/dbraw/zinc/70/57/93/572705793.db2.gz RKMBTOXJSOBKEG-ZETCQYMHSA-N 0 0 165.196 0.286 10 0 ACAERN C=Cc1nc(CCOC)no1 70581039 572705805 /nfs/dbraw/zinc/70/58/05/572705805.db2.gz QMDKQTLESJXEHX-UHFFFAOYSA-N 0 0 154.169 0.902 10 0 ACAERN C[C@H](O)CC[C@@H](O)/C=C/CO 238434668 572705851 /nfs/dbraw/zinc/70/58/51/572705851.db2.gz JOJAVHXHAMKHMZ-HZIBQTDNSA-N 0 0 160.213 0.057 10 0 ACAERN CN1CC[C@@H](n2ccnc2)C1=O 70584009 572705923 /nfs/dbraw/zinc/70/59/23/572705923.db2.gz RKMBTOXJSOBKEG-SSDOTTSWSA-N 0 0 165.196 0.286 10 0 ACAERN O=C([O-])C1C[NH+](C[C@@H]2CCCCO2)C1 70569687 572705944 /nfs/dbraw/zinc/70/59/44/572705944.db2.gz WHLZGQVBYIOQRW-VIFPVBQESA-N 0 0 199.250 0.572 10 0 ACAERN C=CS(=O)(=O)N(C)CCOC 307874483 572706370 /nfs/dbraw/zinc/70/63/70/572706370.db2.gz MHPQEXSJLIJQFS-UHFFFAOYSA-N 0 0 179.241 0.038 10 0 ACAERN COC[C@@H](C)Cn1cncc1CO 85200698 572706076 /nfs/dbraw/zinc/70/60/76/572706076.db2.gz DZDQKSWVHVWDDQ-QMMMGPOBSA-N 0 0 184.239 0.658 10 0 ACAERN C[C@@H]1OCC[C@H]1CNC(=O)N(C)C 235312590 572705987 /nfs/dbraw/zinc/70/59/87/572705987.db2.gz FTLIEDYQQWAFGC-YUMQZZPRSA-N 0 0 186.255 0.683 10 0 ACAERN CCCCCOC(=O)[C@@](C)(O)C[NH3+] 85231820 572706388 /nfs/dbraw/zinc/70/63/88/572706388.db2.gz WOBMFQZKZKWLLT-VIFPVBQESA-N 0 0 189.255 0.430 10 0 ACAERN CC[C@H]1CCCC[C@]1([NH3+])c1nnn[n-]1 70568939 572706097 /nfs/dbraw/zinc/70/60/97/572706097.db2.gz ITSWQGCMLLWUBZ-IONNQARKSA-N 0 0 195.270 0.954 10 0 ACAERN COc1cnc(C2(O)CC2)nc1OC 214839720 572706190 /nfs/dbraw/zinc/70/61/90/572706190.db2.gz PVFWMPUJWDLYTE-UHFFFAOYSA-N 0 0 196.206 0.475 10 0 ACAERN CC[C@H]([NH2+]CCc1cc[nH]n1)C(=O)[O-] 714535051 572706192 /nfs/dbraw/zinc/70/61/92/572706192.db2.gz PMBFHPNJALCXSG-QMMMGPOBSA-N 0 0 197.238 0.405 10 0 ACAERN OCc1cncn1CCn1cccn1 85200296 572706217 /nfs/dbraw/zinc/70/62/17/572706217.db2.gz CFTLJVQCPNTJTC-UHFFFAOYSA-N 0 0 192.222 0.272 10 0 ACAERN CC(C)CCOC(=O)[C@@](C)(O)C[NH3+] 85231792 572706229 /nfs/dbraw/zinc/70/62/29/572706229.db2.gz OIVKRWNLENQHCT-VIFPVBQESA-N 0 0 189.255 0.285 10 0 ACAERN CCOC[C@@H](C)n1cncc1CO 85200627 572706245 /nfs/dbraw/zinc/70/62/45/572706245.db2.gz GCDKKWUWKHJVNK-MRVPVSSYSA-N 0 0 184.239 0.973 10 0 ACAERN CCCNC(=O)CNCCF 87774777 572706257 /nfs/dbraw/zinc/70/62/57/572706257.db2.gz VVPDTHOZRQDLQZ-UHFFFAOYSA-N 0 0 162.208 0.072 10 0 ACAERN C/C=C(\N)C(=O)OC(F)(F)CF 307874223 572706306 /nfs/dbraw/zinc/70/63/06/572706306.db2.gz DVFRPRVCTPPCJD-RQOWECAXSA-N 0 0 183.129 0.954 10 0 ACAERN O=C([O-])C1C[NH+]([C@@H]2CCCC[C@H]2O)C1 70569714 572706339 /nfs/dbraw/zinc/70/63/39/572706339.db2.gz QXICIIJLEITVJN-RKDXNWHRSA-N 0 0 199.250 0.306 10 0 ACAERN COC[C@@H](C)n1cncc1CO 85200025 572706352 /nfs/dbraw/zinc/70/63/52/572706352.db2.gz QJYAGAKHDCRPGI-SSDOTTSWSA-N 0 0 170.212 0.583 10 0 ACAERN CC(C)CS(=O)(=O)NCCF 307876406 572711502 /nfs/dbraw/zinc/71/15/02/572711502.db2.gz OEGRYPWTEQGQEO-UHFFFAOYSA-N 0 0 183.248 0.531 10 0 ACAERN C[C@@](O)(C[NH3+])C(=O)OC1CCCC1 85231759 572706694 /nfs/dbraw/zinc/70/66/94/572706694.db2.gz OOUCJAZUENIGQP-SECBINFHSA-N 0 0 187.239 0.182 10 0 ACAERN CO[C@H]1CCC[N@@H+](/C=C\C(=O)[O-])C1 308100216 572707074 /nfs/dbraw/zinc/70/70/74/572707074.db2.gz FIXAMWPLMPKRNX-HORMHSFOSA-N 0 0 185.223 0.696 10 0 ACAERN CC[C@H](C)OC(=O)[C@@](C)(O)C[NH3+] 85231750 572707180 /nfs/dbraw/zinc/70/71/80/572707180.db2.gz PRQXQGUHPXWCNL-XPUUQOCRSA-N 0 0 175.228 0.038 10 0 ACAERN CCNC(=O)[C@@H](C)n1cncc1CO 85200394 572707190 /nfs/dbraw/zinc/70/71/90/572707190.db2.gz QEGKVKAVPUGLBS-SSDOTTSWSA-N 0 0 197.238 0.073 10 0 ACAERN [O-][NH+]1C[C@@H]2CC[C@H]2C1 196540022 572707226 /nfs/dbraw/zinc/70/72/26/572707226.db2.gz CAYOAHDHMHBNQA-WDSKDSINSA-N 0 0 113.160 0.717 10 0 ACAERN CCCN(C)C(=O)NCCO 307878790 572707248 /nfs/dbraw/zinc/70/72/48/572707248.db2.gz PDCFAPUWSDDZGK-UHFFFAOYSA-N 0 0 160.217 0.030 10 0 ACAERN CC[NH+](CC)CCOC(=O)[C@@H](C)O 167246055 572707249 /nfs/dbraw/zinc/70/72/49/572707249.db2.gz VKBQDRAWZUXHSR-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN O=C([O-])CC[NH2+][C@@H]1CCO[C@H]1C1CC1 236430291 572707263 /nfs/dbraw/zinc/70/72/63/572707263.db2.gz MAPVEZUKTNWYKC-SCZZXKLOSA-N 0 0 199.250 0.618 10 0 ACAERN COc1cc([C@H]([NH3+])CO)ccc1CO 238425397 572707280 /nfs/dbraw/zinc/70/72/80/572707280.db2.gz FPGVFUNAWQCWKC-SECBINFHSA-N 0 0 197.234 0.180 10 0 ACAERN O=c1cc(CO)occ1OCCF 87776114 572709640 /nfs/dbraw/zinc/70/96/40/572709640.db2.gz CJAUOUYEMGMBGR-UHFFFAOYSA-N 0 0 188.154 0.480 10 0 ACAERN CCCCOC(=O)[C@](C)(O)C[NH3+] 85231743 572707328 /nfs/dbraw/zinc/70/73/28/572707328.db2.gz RIVANZNTKZBWLU-MRVPVSSYSA-N 0 0 175.228 0.039 10 0 ACAERN COC(=O)C1(O)CC(C)C1 234542339 572707354 /nfs/dbraw/zinc/70/73/54/572707354.db2.gz LNDDQLLCAYKAGX-UHFFFAOYSA-N 0 0 144.170 0.320 10 0 ACAERN CCOC[C@H](C)n1cncc1CO 85200629 572707369 /nfs/dbraw/zinc/70/73/69/572707369.db2.gz GCDKKWUWKHJVNK-QMMMGPOBSA-N 0 0 184.239 0.973 10 0 ACAERN C[C@H](CCO)[C@H](O)CCC(C)(C)O 238435608 572707412 /nfs/dbraw/zinc/70/74/12/572707412.db2.gz DZFIOODZKBNZSC-RKDXNWHRSA-N 0 0 190.283 0.917 10 0 ACAERN CC[C@@H](C)OC(=O)[C@](C)(O)C[NH3+] 85231747 572707413 /nfs/dbraw/zinc/70/74/13/572707413.db2.gz PRQXQGUHPXWCNL-HTRCEHHLSA-N 0 0 175.228 0.038 10 0 ACAERN OCc1cncn1CC[C@@H]1CCCO1 85200582 572707421 /nfs/dbraw/zinc/70/74/21/572707421.db2.gz ZFIAMOLHTSQEMX-JTQLQIEISA-N 0 0 196.250 0.945 10 0 ACAERN COC(=O)C1(O)CC(C(C)C)C1 234542311 572707458 /nfs/dbraw/zinc/70/74/58/572707458.db2.gz IUSQHHOTYHOAKV-UHFFFAOYSA-N 0 0 172.224 0.957 10 0 ACAERN CO[C@H]1CCC[C@H]1NC(=O)C(F)F 234800643 572707568 /nfs/dbraw/zinc/70/75/68/572707568.db2.gz HYGRDDSGVUNPLH-RITPCOANSA-N 0 0 193.193 0.935 10 0 ACAERN OCCCSCO[C@H]1CCOC1 308100054 572707605 /nfs/dbraw/zinc/70/76/05/572707605.db2.gz FZAZUNMAPFYCEO-QMMMGPOBSA-N 0 0 192.280 0.865 10 0 ACAERN Cn1cc(CCNCC(F)F)cn1 87766459 572707665 /nfs/dbraw/zinc/70/76/65/572707665.db2.gz BNVZFQJWRVKHON-UHFFFAOYSA-N 0 0 189.209 0.817 10 0 ACAERN C[C@](O)(C[NH3+])C(=O)OC1CCCC1 85231760 572707682 /nfs/dbraw/zinc/70/76/82/572707682.db2.gz OOUCJAZUENIGQP-VIFPVBQESA-N 0 0 187.239 0.182 10 0 ACAERN C[C@H](O)CCc1cc(C[C@H](C)O)n[nH]1 238435913 572707725 /nfs/dbraw/zinc/70/77/25/572707725.db2.gz DZSNICIDRAEGRH-YUMQZZPRSA-N 0 0 198.266 0.646 10 0 ACAERN [NH3+]C[C@@H]1CCCN1C(=O)[O-] 96662551 572707792 /nfs/dbraw/zinc/70/77/92/572707792.db2.gz 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/nfs/dbraw/zinc/70/81/79/572708179.db2.gz LOQOVHVHZHMOLJ-SSDOTTSWSA-N 0 0 197.238 0.025 10 0 ACAERN CC[C@H](CCO)[NH2+]C/C=C\C(=O)[O-] 308097140 572708195 /nfs/dbraw/zinc/70/81/95/572708195.db2.gz ALCJMBWPHLKMAI-TUUFMJSCSA-N 0 0 187.239 0.378 10 0 ACAERN OCCCSCO[C@@H]1CCOC1 308100044 572708244 /nfs/dbraw/zinc/70/82/44/572708244.db2.gz FZAZUNMAPFYCEO-MRVPVSSYSA-N 0 0 192.280 0.865 10 0 ACAERN C/C=C(\NC(=O)OCC)C(=O)OC 308097851 572712666 /nfs/dbraw/zinc/71/26/66/572712666.db2.gz YTCIQYMMYOMXIV-XQRVVYSFSA-N 0 0 187.195 0.809 10 0 ACAERN CC(C)CCOC(=O)[C@](C)(O)C[NH3+] 85231791 572708315 /nfs/dbraw/zinc/70/83/15/572708315.db2.gz OIVKRWNLENQHCT-SECBINFHSA-N 0 0 189.255 0.285 10 0 ACAERN CC(=O)CC[C@H](O)[C@H](C)CO 238435852 572708317 /nfs/dbraw/zinc/70/83/17/572708317.db2.gz NFSTXMWLNWUJPK-SVRRBLITSA-N 0 0 160.213 0.345 10 0 ACAERN NC(=O)NOCC[C@@H]1CCCO1 308095343 572708332 /nfs/dbraw/zinc/70/83/32/572708332.db2.gz XYTPOPSQZVYHRV-LURJTMIESA-N 0 0 174.200 0.155 10 0 ACAERN OCCSCO[C@@H]1CCCOC1 308099937 572708336 /nfs/dbraw/zinc/70/83/36/572708336.db2.gz FXRBGMDXBAEYKK-MRVPVSSYSA-N 0 0 192.280 0.865 10 0 ACAERN COc1c(N)cccc1[C@@H]([NH3+])CCO 238426415 572708354 /nfs/dbraw/zinc/70/83/54/572708354.db2.gz WCIQAHAUNNYJMM-QMMMGPOBSA-N 0 0 196.250 0.660 10 0 ACAERN Nc1cnnn1C[C@H]1C[C@@H]2C[C@@H]2C1 713467335 572708359 /nfs/dbraw/zinc/70/83/59/572708359.db2.gz UOIDPXIYWXBRAQ-RNLVFQAGSA-N 0 0 178.239 0.906 10 0 ACAERN OCc1cncn1CC[C@H]1CCCO1 85200584 572708500 /nfs/dbraw/zinc/70/85/00/572708500.db2.gz ZFIAMOLHTSQEMX-SNVBAGLBSA-N 0 0 196.250 0.945 10 0 ACAERN O=C([O-])CC[NH2+][C@H]1CCO[C@@H]1C1CC1 236430486 572708596 /nfs/dbraw/zinc/70/85/96/572708596.db2.gz MAPVEZUKTNWYKC-WCBMZHEXSA-N 0 0 199.250 0.618 10 0 ACAERN COC(=O)C=CNCC(C)(C)OC 308097815 572713159 /nfs/dbraw/zinc/71/31/59/572713159.db2.gz BXJNCNXFVAJMJJ-WAYWQWQTSA-N 0 0 187.239 0.688 10 0 ACAERN CO[C@@H]1CC[C@@H](N2CC(=O)NC2=O)C1 234801552 572708605 /nfs/dbraw/zinc/70/86/05/572708605.db2.gz SIORMGSIWPAMDZ-RNFRBKRXSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@H](CO)OC(=O)C1=CCC=C1 238434818 572708608 /nfs/dbraw/zinc/70/86/08/572708608.db2.gz HMFAOPUTRGGLCI-SSDOTTSWSA-N 0 0 167.184 0.943 10 0 ACAERN C[C@H](CO)[C@@H](O)C(=O)OC(C)(C)C 238435763 572708685 /nfs/dbraw/zinc/70/86/85/572708685.db2.gz NFCVIAKJBXHUDJ-RNFRBKRXSA-N 0 0 190.239 0.317 10 0 ACAERN COC(=O)C=CNC(C)(C)[C@H](C)O 308100041 572708721 /nfs/dbraw/zinc/70/87/21/572708721.db2.gz DZAWEYANECLHAP-RBSILHGTSA-N 0 0 187.239 0.422 10 0 ACAERN O=C([O-])CC[NH2+][C@@H]1CCO[C@@H]1C1CC1 236430285 572708735 /nfs/dbraw/zinc/70/87/35/572708735.db2.gz MAPVEZUKTNWYKC-PSASIEDQSA-N 0 0 199.250 0.618 10 0 ACAERN OCCSCO[C@H]1CCCOC1 308099938 572708827 /nfs/dbraw/zinc/70/88/27/572708827.db2.gz FXRBGMDXBAEYKK-QMMMGPOBSA-N 0 0 192.280 0.865 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H](C)[C@H](C)F 307879290 572708852 /nfs/dbraw/zinc/70/88/52/572708852.db2.gz CPSLJWVWDKJNFJ-LYFYHCNISA-N 0 0 177.219 0.871 10 0 ACAERN COC(=O)/C=C\N(C)[C@@H]1CCOC1 308097904 572711490 /nfs/dbraw/zinc/71/14/90/572711490.db2.gz ORPPVOLDBAXSSB-QIUOEGRZSA-N 0 0 185.223 0.394 10 0 ACAERN COC(=O)CN1CC[C@H](C)CCC1=O 70612139 572711507 /nfs/dbraw/zinc/71/15/07/572711507.db2.gz VGNZCORQFSBODL-MRVPVSSYSA-N 0 0 199.250 0.808 10 0 ACAERN [NH3+]/C(=C\Cc1cccnc1)C(=O)[O-] 308097132 572708983 /nfs/dbraw/zinc/70/89/83/572708983.db2.gz AKGDVQUFBGUOGJ-YWEYNIOJSA-N 0 0 178.191 0.551 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nnc(CC2CC2)o1 238427539 572709048 /nfs/dbraw/zinc/70/90/48/572709048.db2.gz APXUUTAMLBZGGO-SVGQVSJJSA-N 0 0 197.238 0.403 10 0 ACAERN COCCNc1nc(C)ccc1CO 688710809 572709118 /nfs/dbraw/zinc/70/91/18/572709118.db2.gz NVQBYODBKXJGMV-UHFFFAOYSA-N 0 0 196.250 0.941 10 0 ACAERN CCOC(=O)[C@H](N)CSCCF 87775638 572709145 /nfs/dbraw/zinc/70/91/45/572709145.db2.gz SZIAPCBQLSRLHF-ZCFIWIBFSA-N 0 0 195.259 0.580 10 0 ACAERN O=c1[nH]c(NC2CC2)nc2c1CCC2 70597363 572709213 /nfs/dbraw/zinc/70/92/13/572709213.db2.gz GPVJDCNBLDGCPS-UHFFFAOYSA-N 0 0 191.234 0.833 10 0 ACAERN C[C@H](C(N)=O)[C@@H](CO)c1ccccc1 238427256 572709232 /nfs/dbraw/zinc/70/92/32/572709232.db2.gz KRYQMTFCNFVRRK-WCBMZHEXSA-N 0 0 193.246 0.884 10 0 ACAERN C[C@H](CCO)[N@@H+]1CC[C@@H](C(=O)[O-])C1 238434814 572709294 /nfs/dbraw/zinc/70/92/94/572709294.db2.gz HBQKSHWYRSJWRG-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](C)[C@H](C)F 307879281 572709320 /nfs/dbraw/zinc/70/93/20/572709320.db2.gz CPSLJWVWDKJNFJ-DSYKOEDSSA-N 0 0 177.219 0.871 10 0 ACAERN CC[C@@](C)([NH2+]CCF)C(=O)[O-] 87776440 572709395 /nfs/dbraw/zinc/70/93/95/572709395.db2.gz LWDGQIOSHYBQDG-SSDOTTSWSA-N 0 0 163.192 0.799 10 0 ACAERN O=C([O-])C[C@H]1CC[N@H+](CCF)C1 87776408 572709401 /nfs/dbraw/zinc/70/94/01/572709401.db2.gz UVLBYVHFBIOPNW-SSDOTTSWSA-N 0 0 175.203 0.753 10 0 ACAERN CCOC(=O)[C@H](C)NCCF 87774936 572709412 /nfs/dbraw/zinc/70/94/12/572709412.db2.gz NZRZPCPIDNKVBL-LURJTMIESA-N 0 0 163.192 0.497 10 0 ACAERN COc1c(N)cccc1[C@H]([NH3+])CCO 238426837 572709415 /nfs/dbraw/zinc/70/94/15/572709415.db2.gz WCIQAHAUNNYJMM-MRVPVSSYSA-N 0 0 196.250 0.660 10 0 ACAERN COC(=O)c1cnc(C)n1CCF 87776028 572709562 /nfs/dbraw/zinc/70/95/62/572709562.db2.gz MMUXVRRBRRVQLU-UHFFFAOYSA-N 0 0 186.186 0.948 10 0 ACAERN C[C@H](O)CCc1cccn1CCO 238436170 572709626 /nfs/dbraw/zinc/70/96/26/572709626.db2.gz PMUQRKYISYFSMX-VIFPVBQESA-N 0 0 183.251 0.794 10 0 ACAERN CCOC(=O)[C@@H](N)CSCCF 87775639 572709734 /nfs/dbraw/zinc/70/97/34/572709734.db2.gz SZIAPCBQLSRLHF-LURJTMIESA-N 0 0 195.259 0.580 10 0 ACAERN C[NH2+][C@H](/C=C\C(=O)[O-])c1cccnc1 714536965 572709764 /nfs/dbraw/zinc/70/97/64/572709764.db2.gz TZKFJMOZZOLSLM-XRVBUDJMSA-N 0 0 192.218 0.983 10 0 ACAERN CO[P@@](C)(=O)OC(C)(C)C(N)=O 238427000 572709774 /nfs/dbraw/zinc/70/97/74/572709774.db2.gz PPAYCZOZERNCIM-GFCCVEGCSA-N 0 0 195.155 0.736 10 0 ACAERN COC(=O)[C@@H](N)CSCCF 87775637 572709822 /nfs/dbraw/zinc/70/98/22/572709822.db2.gz RRFDJGJDLBCIKF-YFKPBYRVSA-N 0 0 181.232 0.189 10 0 ACAERN C[C@H](CCO)n1cc(CCCO)cn1 238436238 572709858 /nfs/dbraw/zinc/70/98/58/572709858.db2.gz XMTOXNIZGUYSGY-SECBINFHSA-N 0 0 198.266 0.751 10 0 ACAERN CC[N@H+](CCF)C[C@H](C)C(=O)[O-] 87776340 572709971 /nfs/dbraw/zinc/70/99/71/572709971.db2.gz UXVWUQQIMHGYNU-ZETCQYMHSA-N 0 0 177.219 0.999 10 0 ACAERN CC[C@@H](CCO)[NH2+]C/C=C\C(=O)[O-] 308097142 572709980 /nfs/dbraw/zinc/70/99/80/572709980.db2.gz ALCJMBWPHLKMAI-VEMNSZJBSA-N 0 0 187.239 0.378 10 0 ACAERN COC(=O)[C@@H](N)CCSCCF 87775645 572710042 /nfs/dbraw/zinc/71/00/42/572710042.db2.gz SKEDDIMQDYJZKM-LURJTMIESA-N 0 0 195.259 0.580 10 0 ACAERN CC(C)(OCCC[NH3+])C(=O)[O-] 74494528 572714265 /nfs/dbraw/zinc/71/42/65/572714265.db2.gz IZZTUIFFKURRHI-UHFFFAOYSA-N 0 0 161.201 0.215 10 0 ACAERN O=C(OCC(F)F)c1cnns1 308095337 572710101 /nfs/dbraw/zinc/71/01/01/572710101.db2.gz XYJADYRRUORFRY-UHFFFAOYSA-N 0 0 194.162 0.960 10 0 ACAERN CC(=O)NOCCCCCO 307878866 572710116 /nfs/dbraw/zinc/71/01/16/572710116.db2.gz PICSCTMOCQXUOV-UHFFFAOYSA-N 0 0 161.201 0.217 10 0 ACAERN C[C@H](O)CCc1cc(C[C@@H](C)O)n[nH]1 238435898 572710296 /nfs/dbraw/zinc/71/02/96/572710296.db2.gz DZSNICIDRAEGRH-JGVFFNPUSA-N 0 0 198.266 0.646 10 0 ACAERN C[C@H](O)CC(CCO)CCO 238426301 572710302 /nfs/dbraw/zinc/71/03/02/572710302.db2.gz ORBJWIGIBLMFFB-ZETCQYMHSA-N 0 0 162.229 0.138 10 0 ACAERN CC[C@@H](C)C(=O)NC[C@H](O)COC 70589616 572710340 /nfs/dbraw/zinc/71/03/40/572710340.db2.gz CMLBCQQFRDYEAP-SFYZADRCSA-N 0 0 189.255 0.156 10 0 ACAERN COC[C@H](O)CNc1ccc(N)nc1 70589742 572710456 /nfs/dbraw/zinc/71/04/56/572710456.db2.gz XVIZFOXMRUAJTL-MRVPVSSYSA-N 0 0 197.238 0.083 10 0 ACAERN CC[C@](C)([NH2+]CCF)C(=O)[O-] 87776439 572710460 /nfs/dbraw/zinc/71/04/60/572710460.db2.gz LWDGQIOSHYBQDG-ZETCQYMHSA-N 0 0 163.192 0.799 10 0 ACAERN O=C([O-])C[C@@H]1CC[N@H+](CCF)C1 87776407 572710491 /nfs/dbraw/zinc/71/04/91/572710491.db2.gz UVLBYVHFBIOPNW-ZETCQYMHSA-N 0 0 175.203 0.753 10 0 ACAERN O=C([O-])C[N@H+](CCF)CC1CC1 87776274 572710506 /nfs/dbraw/zinc/71/05/06/572710506.db2.gz OWGJHYBPEPMMCB-UHFFFAOYSA-N 0 0 175.203 0.753 10 0 ACAERN COC(=O)C=CNC(C)(C)[C@@H](C)O 308100039 572710508 /nfs/dbraw/zinc/71/05/08/572710508.db2.gz DZAWEYANECLHAP-KXTMECRCSA-N 0 0 187.239 0.422 10 0 ACAERN FCCn1ncnc1CNC1CC1 87777155 572716467 /nfs/dbraw/zinc/71/64/67/572716467.db2.gz PFBJBEHRZHQUIF-UHFFFAOYSA-N 0 0 184.218 0.500 10 0 ACAERN O=C([O-])[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CCF 87776396 572710900 /nfs/dbraw/zinc/71/09/00/572710900.db2.gz HRSVNIDEPLWEHI-CSMHCCOUSA-N 0 0 187.214 0.893 10 0 ACAERN CCC[C@H]([NH2+]CCF)C(=O)[O-] 87776272 572710951 /nfs/dbraw/zinc/71/09/51/572710951.db2.gz WMJNHRBRDKGCOK-LURJTMIESA-N 0 0 163.192 0.799 10 0 ACAERN CC[C@@H]([NH2+]CCCF)C(=O)[O-] 307878337 572716813 /nfs/dbraw/zinc/71/68/13/572716813.db2.gz PGFJTUZVOLJNCU-ZCFIWIBFSA-N 0 0 163.192 0.799 10 0 ACAERN C[C@H](O)CC[C@@](C)(CO)CCO 238435011 572711305 /nfs/dbraw/zinc/71/13/05/572711305.db2.gz MLHQAERMQTXOFZ-DTWKUNHWSA-N 0 0 176.256 0.528 10 0 ACAERN CC(=O)OC[C@@H]1C[C@H]1[C@H](C)CO 308097649 572711077 /nfs/dbraw/zinc/71/10/77/572711077.db2.gz DXSGZACZLQSWTC-YEPSODPASA-N 0 0 172.224 0.814 10 0 ACAERN COC(=O)[C@H](N)CSCCF 87775636 572711313 /nfs/dbraw/zinc/71/13/13/572711313.db2.gz RRFDJGJDLBCIKF-RXMQYKEDSA-N 0 0 181.232 0.189 10 0 ACAERN CCN(C[C@@H](C)C(=O)[O-])C1C[NH2+]C1 85259394 572714710 /nfs/dbraw/zinc/71/47/10/572714710.db2.gz ILMBWZCCTJEEHJ-SSDOTTSWSA-N 0 0 186.255 0.001 10 0 ACAERN CCC[C@@H]([NH2+]CCF)C(=O)[O-] 87776273 572711209 /nfs/dbraw/zinc/71/12/09/572711209.db2.gz WMJNHRBRDKGCOK-ZCFIWIBFSA-N 0 0 163.192 0.799 10 0 ACAERN C/C=C/C=C(/OC)[C@H](O)[C@@H](C)O 238435062 572711231 /nfs/dbraw/zinc/71/12/31/572711231.db2.gz ZPDLFPKAXILTNN-LVRITKCVSA-N 0 0 172.224 0.835 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]CC(C)(C)O 308097673 572711401 /nfs/dbraw/zinc/71/14/01/572711401.db2.gz BBGDKLHZEFTWAH-DAXSKMNVSA-N 0 0 187.239 0.378 10 0 ACAERN Nc1cc(-n2cnnn2)c(F)cc1F 70626527 572711450 /nfs/dbraw/zinc/71/14/50/572711450.db2.gz BJAIFYDYNXSTKR-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN COCC[C@@H](C)NC=CC(=O)OC 308097772 572711485 /nfs/dbraw/zinc/71/14/85/572711485.db2.gz BTJPWOJXMKWLSZ-RZAAKKIOSA-N 0 0 187.239 0.688 10 0 ACAERN COC(=O)[C@H](N)CCSCCF 87775644 572711564 /nfs/dbraw/zinc/71/15/64/572711564.db2.gz SKEDDIMQDYJZKM-ZCFIWIBFSA-N 0 0 195.259 0.580 10 0 ACAERN Cc1cnc(CNCCF)cn1 87775116 572711598 /nfs/dbraw/zinc/71/15/98/572711598.db2.gz JWELORAETUELIN-UHFFFAOYSA-N 0 0 169.203 0.844 10 0 ACAERN CC[C@@H](COC)NC#N 70625630 572711608 /nfs/dbraw/zinc/71/16/08/572711608.db2.gz RBKODALDRQPKHM-LURJTMIESA-N 0 0 128.175 0.482 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCOC1 308097208 572711645 /nfs/dbraw/zinc/71/16/45/572711645.db2.gz AQHSZOHDIXYDAQ-LTMVXPGCSA-N 0 0 185.223 0.299 10 0 ACAERN C[C@H](C[NH2+]C/C=C\C(=O)[O-])N(C)C 308097241 572711674 /nfs/dbraw/zinc/71/16/74/572711674.db2.gz ATQNYKHHMBUZQJ-PULIVWKDSA-N 0 0 186.255 0.167 10 0 ACAERN CC(=O)OC[C@@H]1C[C@@H]1[C@H](C)CO 308097646 572711747 /nfs/dbraw/zinc/71/17/47/572711747.db2.gz DXSGZACZLQSWTC-BWVDBABLSA-N 0 0 172.224 0.814 10 0 ACAERN C/C(=C/C(=O)[O-])[C@@H](C)[NH3+] 209582917 572711756 /nfs/dbraw/zinc/71/17/56/572711756.db2.gz JFRIZQHXXPSHQA-CLBPYYFESA-N 0 0 129.159 0.365 10 0 ACAERN C/C(=C/C(=O)[O-])[C@H](C)[NH3+] 209582883 572711768 /nfs/dbraw/zinc/71/17/68/572711768.db2.gz JFRIZQHXXPSHQA-XUELKZDXSA-N 0 0 129.159 0.365 10 0 ACAERN C[C@H](CO)[C@H](C(N)=O)c1ccccc1 238436683 572711783 /nfs/dbraw/zinc/71/17/83/572711783.db2.gz CWFLPOJPTHOASF-SCZZXKLOSA-N 0 0 193.246 0.884 10 0 ACAERN CC[N@H+](CCF)C[C@@H](C)C(=O)[O-] 87776339 572711788 /nfs/dbraw/zinc/71/17/88/572711788.db2.gz UXVWUQQIMHGYNU-SSDOTTSWSA-N 0 0 177.219 0.999 10 0 ACAERN CC(=O)OC[C@@H]1C[C@@H]1[C@@H](C)CO 308097647 572711800 /nfs/dbraw/zinc/71/18/00/572711800.db2.gz DXSGZACZLQSWTC-CNUIFLNQSA-N 0 0 172.224 0.814 10 0 ACAERN C[C@H](CCOCCO)C(=O)N(C)C 238436477 572711841 /nfs/dbraw/zinc/71/18/41/572711841.db2.gz RZQDZHRWTLTQIC-MRVPVSSYSA-N 0 0 189.255 0.110 10 0 ACAERN CCOC(=O)[C@@H](C)NCCF 87774935 572711847 /nfs/dbraw/zinc/71/18/47/572711847.db2.gz NZRZPCPIDNKVBL-ZCFIWIBFSA-N 0 0 163.192 0.497 10 0 ACAERN C/C(=C\C[NH2+]CC[C@@H](C)O)C(=O)[O-] 308097824 572711920 /nfs/dbraw/zinc/71/19/20/572711920.db2.gz BYSVIITUEVVSIO-HOOMWESVSA-N 0 0 187.239 0.378 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](O)[C@@H]([NH3+])C(C)(C)C 238435104 572711999 /nfs/dbraw/zinc/71/19/99/572711999.db2.gz FRYKBMAVXKOWCL-LYFYHCNISA-N 0 0 189.255 0.441 10 0 ACAERN C/C=C/C=C(/OC)[C@H](O)[C@H](C)O 238435072 572712028 /nfs/dbraw/zinc/71/20/28/572712028.db2.gz ZPDLFPKAXILTNN-LFKNHHAASA-N 0 0 172.224 0.835 10 0 ACAERN O=C([O-])CC[N@H+](CCF)C1CC1 87776276 572712081 /nfs/dbraw/zinc/71/20/81/572712081.db2.gz PHNMKTQRLWDNPO-UHFFFAOYSA-N 0 0 175.203 0.895 10 0 ACAERN CCn1cnnc1-c1ccncc1N 70623481 572712141 /nfs/dbraw/zinc/71/21/41/572712141.db2.gz KZJUFERMPDHVGZ-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CC[C@@H](C)S(=O)(=O)NCCF 307879723 572712207 /nfs/dbraw/zinc/71/22/07/572712207.db2.gz PTKOTNHCTLOFJG-ZCFIWIBFSA-N 0 0 183.248 0.674 10 0 ACAERN CC[C@H](C)S(=O)(=O)NCCF 307879722 572712360 /nfs/dbraw/zinc/71/23/60/572712360.db2.gz PTKOTNHCTLOFJG-LURJTMIESA-N 0 0 183.248 0.674 10 0 ACAERN COC(=O)CN1CC[C@@H](C)CCC1=O 70612140 572712441 /nfs/dbraw/zinc/71/24/41/572712441.db2.gz VGNZCORQFSBODL-QMMMGPOBSA-N 0 0 199.250 0.808 10 0 ACAERN C[N@H+](CCF)CCCC(=O)[O-] 87776308 572712501 /nfs/dbraw/zinc/71/25/01/572712501.db2.gz HZITUSNPZOHMPB-UHFFFAOYSA-N 0 0 163.192 0.753 10 0 ACAERN CCC[C@@H](COC)NC#N 70625874 572712540 /nfs/dbraw/zinc/71/25/40/572712540.db2.gz OJVNIQINPUUUSP-ZETCQYMHSA-N 0 0 142.202 0.872 10 0 ACAERN CCC[C@@H](O)C[C@@H](CO)OC 307876807 572712550 /nfs/dbraw/zinc/71/25/50/572712550.db2.gz NTAFIIPNUKTREO-SFYZADRCSA-N 0 0 162.229 0.545 10 0 ACAERN C[C@H](CCO)n1cc(CO)cn1 238436250 572712560 /nfs/dbraw/zinc/71/25/60/572712560.db2.gz FOAIFUQHISSNRB-SSDOTTSWSA-N 0 0 170.212 0.319 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2CCF 87776395 572712658 /nfs/dbraw/zinc/71/26/58/572712658.db2.gz HRSVNIDEPLWEHI-PRJMDXOYSA-N 0 0 187.214 0.893 10 0 ACAERN COC(=O)C=CNC[C@H]1CCOC1 308097206 572712691 /nfs/dbraw/zinc/71/26/91/572712691.db2.gz AQHSZOHDIXYDAQ-DLRBJTRDSA-N 0 0 185.223 0.299 10 0 ACAERN CC(=O)OC[C@@H]1C[C@H]1[C@@H](C)CO 308097648 572712697 /nfs/dbraw/zinc/71/26/97/572712697.db2.gz DXSGZACZLQSWTC-XVYDVKMFSA-N 0 0 172.224 0.814 10 0 ACAERN CC[C@H](COC)NC#N 70625631 572712700 /nfs/dbraw/zinc/71/27/00/572712700.db2.gz RBKODALDRQPKHM-ZCFIWIBFSA-N 0 0 128.175 0.482 10 0 ACAERN C/C=C\[C@@H]1C[C@@H](O)CC(=O)O1 307876787 572712723 /nfs/dbraw/zinc/71/27/23/572712723.db2.gz NOSBSOKAJDRSKQ-VZXHJCIISA-N 0 0 156.181 0.629 10 0 ACAERN Cc1nccc(CNCCF)n1 87774834 572712779 /nfs/dbraw/zinc/71/27/79/572712779.db2.gz MEEKCLNMQYJWHV-UHFFFAOYSA-N 0 0 169.203 0.844 10 0 ACAERN CC[C@@H](C(=O)[O-])N(CC)C1C[NH2+]C1 85259220 572712848 /nfs/dbraw/zinc/71/28/48/572712848.db2.gz RKWGHISTRXMTMT-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN CCN(C[C@H](C)C(=O)[O-])C1C[NH2+]C1 85259395 572713146 /nfs/dbraw/zinc/71/31/46/572713146.db2.gz ILMBWZCCTJEEHJ-ZETCQYMHSA-N 0 0 186.255 0.001 10 0 ACAERN C/C=C\C(=O)N(C)CCCO 307879987 572713204 /nfs/dbraw/zinc/71/32/04/572713204.db2.gz QXCJUVYYTHVSCF-HYXAFXHYSA-N 0 0 157.213 0.403 10 0 ACAERN NCC(F)(F)CNCCC1CC1 308097598 572713208 /nfs/dbraw/zinc/71/32/08/572713208.db2.gz DULPNHODWBVZJJ-UHFFFAOYSA-N 0 0 178.226 0.970 10 0 ACAERN NC(=O)CN1CCc2c(N)cccc21 70614509 572713219 /nfs/dbraw/zinc/71/32/19/572713219.db2.gz CMFXPWCACCKTQB-UHFFFAOYSA-N 0 0 191.234 0.117 10 0 ACAERN C/C=C/C=C\[C@@H]1C[C@@H](O)CC(=O)N1 308097838 572713254 /nfs/dbraw/zinc/71/32/54/572713254.db2.gz YRRSSGKVKUQUDC-OXSVTVAYSA-N 0 0 181.235 0.758 10 0 ACAERN COC(=O)C[C@@H](C)[S@](=O)CCF 87776857 572713608 /nfs/dbraw/zinc/71/36/08/572713608.db2.gz SNIQAFGBFZOTMD-INWYIAFRSA-N 0 0 196.243 0.656 10 0 ACAERN COC(=O)/C=C\N(C)[C@H]1CCOC1 308097903 572713774 /nfs/dbraw/zinc/71/37/74/572713774.db2.gz ORPPVOLDBAXSSB-NHLYECAPSA-N 0 0 185.223 0.394 10 0 ACAERN CC[C@@H](OCCC[NH3+])C(=O)[O-] 74494371 572713735 /nfs/dbraw/zinc/71/37/35/572713735.db2.gz GZAJGDCUNFNCOS-ZCFIWIBFSA-N 0 0 161.201 0.215 10 0 ACAERN Cc1nnc(-c2ccncc2N)n1C 70623473 572713779 /nfs/dbraw/zinc/71/37/79/572713779.db2.gz WMPSBXLKUFXQPS-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC(=O)OC[C@H](C)O[C@H](C)CO 238434985 572713820 /nfs/dbraw/zinc/71/38/20/572713820.db2.gz AUPGELNVYRJHAA-RQJHMYQMSA-N 0 0 176.212 0.335 10 0 ACAERN COC(=O)[C@@H](C)C[S@@](=O)CCF 87776858 572713823 /nfs/dbraw/zinc/71/38/23/572713823.db2.gz JCWMOUWHIFYTSL-PWCHPLFNSA-N 0 0 196.243 0.514 10 0 ACAERN COC(=O)CCC[C@@H](C)CO 307876843 572713913 /nfs/dbraw/zinc/71/39/13/572713913.db2.gz NYQYYRIIEYHUHQ-SSDOTTSWSA-N 0 0 160.213 0.958 10 0 ACAERN C[C@@H](C[NH2+]C/C=C\C(=O)[O-])N(C)C 308097239 572713936 /nfs/dbraw/zinc/71/39/36/572713936.db2.gz ATQNYKHHMBUZQJ-LGYSABEFSA-N 0 0 186.255 0.167 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])C(=O)c1cccs1 74459741 572714072 /nfs/dbraw/zinc/71/40/72/572714072.db2.gz POOMHQYNWGLSNW-YFKPBYRVSA-N 0 0 199.231 0.733 10 0 ACAERN [NH3+]CCCOCc1ccc(C(=O)[O-])o1 74494521 572714123 /nfs/dbraw/zinc/71/41/23/572714123.db2.gz LPJLASQCMHNWFX-UHFFFAOYSA-N 0 0 199.206 0.843 10 0 ACAERN CCC[C@H](COC)NC#N 70625875 572714160 /nfs/dbraw/zinc/71/41/60/572714160.db2.gz OJVNIQINPUUUSP-SSDOTTSWSA-N 0 0 142.202 0.872 10 0 ACAERN CC[C@@H](O[C@@H](C)C[NH3+])C(=O)[O-] 74494660 572714260 /nfs/dbraw/zinc/71/42/60/572714260.db2.gz ONRFGIYXOYOLII-NTSWFWBYSA-N 0 0 161.201 0.213 10 0 ACAERN CC[C@H]([NH3+])CO[C@@H](CC)C(=O)[O-] 74496188 572714317 /nfs/dbraw/zinc/71/43/17/572714317.db2.gz OEHCLOYJNREKNO-BQBZGAKWSA-N 0 0 175.228 0.604 10 0 ACAERN C[C@H](C[NH3+])OCCCC(=O)[O-] 74495158 572714352 /nfs/dbraw/zinc/71/43/52/572714352.db2.gz ACNWTULEFOINLZ-ZCFIWIBFSA-N 0 0 161.201 0.215 10 0 ACAERN [NH3+]CCCCCOCC(=O)[O-] 74495719 572714369 /nfs/dbraw/zinc/71/43/69/572714369.db2.gz CBRHCJXCXJPMKP-UHFFFAOYSA-N 0 0 161.201 0.217 10 0 ACAERN COC(=O)/C=C/SCC(C)=O 307877846 572714374 /nfs/dbraw/zinc/71/43/74/572714374.db2.gz WKRYCRHPFRSPHS-ONEGZZNKSA-N 0 0 174.221 0.995 10 0 ACAERN CC[C@@H](OCCCCC[NH3+])C(=O)[O-] 74495738 572714445 /nfs/dbraw/zinc/71/44/45/572714445.db2.gz POAVIPQMHHSKGF-MRVPVSSYSA-N 0 0 189.255 0.995 10 0 ACAERN CC[C@]1(O)C=CCC[C@H]1O 21995569 572714521 /nfs/dbraw/zinc/71/45/21/572714521.db2.gz ROJFYRDGTSWGQO-SFYZADRCSA-N 0 0 142.198 0.838 10 0 ACAERN CC[C@]1(O)C=CCC[C@@H]1O 21995564 572714635 /nfs/dbraw/zinc/71/46/35/572714635.db2.gz ROJFYRDGTSWGQO-YUMQZZPRSA-N 0 0 142.198 0.838 10 0 ACAERN COC(=O)C[C@@H](C)[S@@](=O)CCF 87776855 572714677 /nfs/dbraw/zinc/71/46/77/572714677.db2.gz SNIQAFGBFZOTMD-SREIQFSDSA-N 0 0 196.243 0.656 10 0 ACAERN CCN(C1C[NH2+]C1)[C@@H](C)CC(=O)[O-] 85259345 572714760 /nfs/dbraw/zinc/71/47/60/572714760.db2.gz PLILDSDYAZTLHI-ZETCQYMHSA-N 0 0 186.255 0.143 10 0 ACAERN CC/C=C\COC(=O)[C@@H](C)O 307878048 572714808 /nfs/dbraw/zinc/71/48/08/572714808.db2.gz OVSQBCWJYINCRN-IQXGSHKSSA-N 0 0 158.197 0.877 10 0 ACAERN CC[C@H](CCOC)NC(N)=O 307881049 572714825 /nfs/dbraw/zinc/71/48/25/572714825.db2.gz QPHHWWDDJVYQAM-ZCFIWIBFSA-N 0 0 160.217 0.470 10 0 ACAERN CC[C@@H](F)CSC[C@H](O)CO 307878067 572714859 /nfs/dbraw/zinc/71/48/59/572714859.db2.gz OWROHTRDHQKIQJ-RNFRBKRXSA-N 0 0 182.260 0.821 10 0 ACAERN [NH3+]CCOCc1ccc(C(=O)[O-])o1 74494299 572714872 /nfs/dbraw/zinc/71/48/72/572714872.db2.gz OCQGBARWDGKSIO-UHFFFAOYSA-N 0 0 185.179 0.453 10 0 ACAERN CC[C@H](C(=O)[O-])N(CC)C1C[NH2+]C1 85259221 572714887 /nfs/dbraw/zinc/71/48/87/572714887.db2.gz RKWGHISTRXMTMT-MRVPVSSYSA-N 0 0 186.255 0.143 10 0 ACAERN Cc1n[nH]cc1[C@H](N)c1nccn1C 70630740 572714892 /nfs/dbraw/zinc/71/48/92/572714892.db2.gz GROAHFMTMIYOSI-QMMMGPOBSA-N 0 0 191.238 0.500 10 0 ACAERN COC(=O)[C@H](C)C[S@](=O)CCF 87776861 572714895 /nfs/dbraw/zinc/71/48/95/572714895.db2.gz JCWMOUWHIFYTSL-INWYIAFRSA-N 0 0 196.243 0.514 10 0 ACAERN Cc1ccnn1CCn1cc(N)cn1 70629336 572714919 /nfs/dbraw/zinc/71/49/19/572714919.db2.gz WICLBMVQCWVUEO-UHFFFAOYSA-N 0 0 191.238 0.670 10 0 ACAERN CC[C@@]1(O)C=CCC[C@@H]1O 21995561 572714962 /nfs/dbraw/zinc/71/49/62/572714962.db2.gz ROJFYRDGTSWGQO-JGVFFNPUSA-N 0 0 142.198 0.838 10 0 ACAERN CCONC/C=C\C(=O)OCC 307878108 572714970 /nfs/dbraw/zinc/71/49/70/572714970.db2.gz KVHVZFOLZJOYNU-WAYWQWQTSA-N 0 0 173.212 0.647 10 0 ACAERN COc1ccc(CCNC=O)cc1O 117581132 572715001 /nfs/dbraw/zinc/71/50/01/572715001.db2.gz MQOKYDUVSINGQA-UHFFFAOYSA-N 0 0 195.218 0.689 10 0 ACAERN CC(C)[C@@H]([C@H](O)CO)C(C)(C)O 308098014 572715024 /nfs/dbraw/zinc/71/50/24/572715024.db2.gz FBJTXGUMPGRDTQ-SFYZADRCSA-N 0 0 176.256 0.383 10 0 ACAERN CC[C@H]([NH2+]CCCF)C(=O)[O-] 307878335 572715025 /nfs/dbraw/zinc/71/50/25/572715025.db2.gz PGFJTUZVOLJNCU-LURJTMIESA-N 0 0 163.192 0.799 10 0 ACAERN CC[C@@H]([NH3+])COCCCC(=O)[O-] 74496787 572715032 /nfs/dbraw/zinc/71/50/32/572715032.db2.gz ULCFNWUUBBYIBR-SSDOTTSWSA-N 0 0 175.228 0.605 10 0 ACAERN CCOC(=O)[C@@H]1CCCN1CCF 87777042 572715037 /nfs/dbraw/zinc/71/50/37/572715037.db2.gz BKMPZOVJZFUVTF-QMMMGPOBSA-N 0 0 189.230 0.983 10 0 ACAERN CNC(=O)CNCc1ccc(C)cn1 87782135 572715068 /nfs/dbraw/zinc/71/50/68/572715068.db2.gz YJTCLFJCEVPUIM-UHFFFAOYSA-N 0 0 193.250 0.226 10 0 ACAERN CC(C)[C@H]([C@@H](O)CO)C(C)(C)O 308098013 572715086 /nfs/dbraw/zinc/71/50/86/572715086.db2.gz FBJTXGUMPGRDTQ-JGVFFNPUSA-N 0 0 176.256 0.383 10 0 ACAERN C/C=C\CCNCC(=O)OC 307878405 572715105 /nfs/dbraw/zinc/71/51/05/572715105.db2.gz VQCVFRQUKZBCMA-ARJAWSKDSA-N 0 0 157.213 0.715 10 0 ACAERN O=C1CC[C@H](CNc2ccncn2)N1 70628555 572715141 /nfs/dbraw/zinc/71/51/41/572715141.db2.gz QKMOPSQNMFYNQZ-SSDOTTSWSA-N 0 0 192.222 0.167 10 0 ACAERN CC1=C(CO)CCO1 21997105 572715144 /nfs/dbraw/zinc/71/51/44/572715144.db2.gz CPCLAYYLDNHFAA-UHFFFAOYSA-N 0 0 114.144 0.673 10 0 ACAERN Nc1cc(N)cc(C(=O)OCCF)c1 87776883 572715148 /nfs/dbraw/zinc/71/51/48/572715148.db2.gz HAJPXOOWMSUVPW-UHFFFAOYSA-N 0 0 198.197 0.977 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+][C@H]1CCOC1 87784210 572715185 /nfs/dbraw/zinc/71/51/85/572715185.db2.gz NUJXGXHOBVCRIL-YUMQZZPRSA-N 0 0 187.239 0.618 10 0 ACAERN CC[C@H]([NH3+])CO[C@H](CC)C(=O)[O-] 74496195 572715220 /nfs/dbraw/zinc/71/52/20/572715220.db2.gz OEHCLOYJNREKNO-NKWVEPMBSA-N 0 0 175.228 0.604 10 0 ACAERN C[C@@]([NH3+])(CO)Oc1ccc(C=O)cc1 238435240 572715225 /nfs/dbraw/zinc/71/52/25/572715225.db2.gz YGXFRMZDNWLHOO-JTQLQIEISA-N 0 0 195.218 0.545 10 0 ACAERN CCN(C1C[NH2+]C1)[C@H](C)CC(=O)[O-] 85259346 572715228 /nfs/dbraw/zinc/71/52/28/572715228.db2.gz PLILDSDYAZTLHI-SSDOTTSWSA-N 0 0 186.255 0.143 10 0 ACAERN CC[C@@H]([NH3+])CO[C@@H](C)C(=O)[O-] 74496179 572715229 /nfs/dbraw/zinc/71/52/29/572715229.db2.gz LRZDHSWZGFNJCA-NTSWFWBYSA-N 0 0 161.201 0.213 10 0 ACAERN O=C1CC[C@@H](CNc2ccncn2)N1 70628554 572715263 /nfs/dbraw/zinc/71/52/63/572715263.db2.gz QKMOPSQNMFYNQZ-ZETCQYMHSA-N 0 0 192.222 0.167 10 0 ACAERN CC[C@H]([NH3+])CO[C@H](C)C(=O)[O-] 74496182 572715267 /nfs/dbraw/zinc/71/52/67/572715267.db2.gz LRZDHSWZGFNJCA-RITPCOANSA-N 0 0 161.201 0.213 10 0 ACAERN COC(=O)C[C@H](C)[S@@](=O)CCF 87776854 572715277 /nfs/dbraw/zinc/71/52/77/572715277.db2.gz SNIQAFGBFZOTMD-PWCHPLFNSA-N 0 0 196.243 0.656 10 0 ACAERN CC[C@@H](F)CSC[C@@H](O)CO 307878069 572715328 /nfs/dbraw/zinc/71/53/28/572715328.db2.gz OWROHTRDHQKIQJ-RQJHMYQMSA-N 0 0 182.260 0.821 10 0 ACAERN C[C@H](C[NH3+])OCc1ccc(C(=O)[O-])o1 74495132 572715337 /nfs/dbraw/zinc/71/53/37/572715337.db2.gz VACSABGKKGWYHA-ZCFIWIBFSA-N 0 0 199.206 0.842 10 0 ACAERN CC(C)[C@@H]([C@@H](O)CO)C(C)(C)O 308098015 572715460 /nfs/dbraw/zinc/71/54/60/572715460.db2.gz FBJTXGUMPGRDTQ-YUMQZZPRSA-N 0 0 176.256 0.383 10 0 ACAERN C[C@@H](OCCCCC[NH3+])C(=O)[O-] 74495726 572715476 /nfs/dbraw/zinc/71/54/76/572715476.db2.gz BHAXRDVWDLIZAU-SSDOTTSWSA-N 0 0 175.228 0.605 10 0 ACAERN C/C(=C/Cl)CNOCC(N)=O 307878297 572715524 /nfs/dbraw/zinc/71/55/24/572715524.db2.gz PCTOHHXHXMZPFQ-DJWKRKHSSA-N 0 0 178.619 0.136 10 0 ACAERN O=C1CC[C@H](CNc2cnccn2)N1 70628535 572715525 /nfs/dbraw/zinc/71/55/25/572715525.db2.gz QEKVVICGTWNKKP-SSDOTTSWSA-N 0 0 192.222 0.167 10 0 ACAERN CC[C@H](F)CSC[C@H](O)CO 307878065 572715542 /nfs/dbraw/zinc/71/55/42/572715542.db2.gz OWROHTRDHQKIQJ-NKWVEPMBSA-N 0 0 182.260 0.821 10 0 ACAERN CC[C@@H](O[C@H](C)C[NH3+])C(=O)[O-] 74494667 572715652 /nfs/dbraw/zinc/71/56/52/572715652.db2.gz ONRFGIYXOYOLII-PHDIDXHHSA-N 0 0 161.201 0.213 10 0 ACAERN Cc1ccnn1CCn1ccc(N)n1 70629334 572715725 /nfs/dbraw/zinc/71/57/25/572715725.db2.gz XFMOLCLGRTVKSG-UHFFFAOYSA-N 0 0 191.238 0.670 10 0 ACAERN Cc1n[nH]cc1[C@@H](N)c1nccn1C 70630741 572715759 /nfs/dbraw/zinc/71/57/59/572715759.db2.gz GROAHFMTMIYOSI-MRVPVSSYSA-N 0 0 191.238 0.500 10 0 ACAERN CC1(CCOC(=O)CO)CC1 307877145 572715795 /nfs/dbraw/zinc/71/57/95/572715795.db2.gz OGXDUYIWCCSGRD-UHFFFAOYSA-N 0 0 158.197 0.712 10 0 ACAERN Cc1cccnc1CCNN(C)C 404949354 572715834 /nfs/dbraw/zinc/71/58/34/572715834.db2.gz URZPDOWEIBTRNC-UHFFFAOYSA-N 0 0 179.267 0.999 10 0 ACAERN Nc1ccc(C(=O)OCCF)c(N)c1 87776882 572715842 /nfs/dbraw/zinc/71/58/42/572715842.db2.gz XERBOFVNZZSCHQ-UHFFFAOYSA-N 0 0 198.197 0.977 10 0 ACAERN CC[C@H](F)CSC[C@@H](O)CO 307878064 572715862 /nfs/dbraw/zinc/71/58/62/572715862.db2.gz OWROHTRDHQKIQJ-BQBZGAKWSA-N 0 0 182.260 0.821 10 0 ACAERN [NH3+]CCOCc1cccc(C(=O)[O-])c1 74494222 572715880 /nfs/dbraw/zinc/71/58/80/572715880.db2.gz SKWVDPHMNRSJCQ-UHFFFAOYSA-N 0 0 195.218 0.860 10 0 ACAERN C[C@H](CCO)[C@@H](O)CCC(C)(C)O 238435284 572716018 /nfs/dbraw/zinc/71/60/18/572716018.db2.gz DZFIOODZKBNZSC-BDAKNGLRSA-N 0 0 190.283 0.917 10 0 ACAERN CC(C)[C@H]([C@H](O)CO)C(C)(C)O 308098012 572716042 /nfs/dbraw/zinc/71/60/42/572716042.db2.gz FBJTXGUMPGRDTQ-HTQZYQBOSA-N 0 0 176.256 0.383 10 0 ACAERN CC[C@H]([NH3+])COCCC(=O)[O-] 74496480 572716071 /nfs/dbraw/zinc/71/60/71/572716071.db2.gz FEYLPGUHOQLUDA-LURJTMIESA-N 0 0 161.201 0.215 10 0 ACAERN C[C@H](O)CC[C@H](O)CCCCO 238435270 572716084 /nfs/dbraw/zinc/71/60/84/572716084.db2.gz LORPSDHILBAXNG-DTWKUNHWSA-N 0 0 176.256 0.671 10 0 ACAERN CCOC(=O)[C@H]1CCCN1CCF 87777043 572716097 /nfs/dbraw/zinc/71/60/97/572716097.db2.gz BKMPZOVJZFUVTF-MRVPVSSYSA-N 0 0 189.230 0.983 10 0 ACAERN [NH3+]CCCCCOCCC(=O)[O-] 74495866 572716109 /nfs/dbraw/zinc/71/61/09/572716109.db2.gz DSGAAGCUYPGPCZ-UHFFFAOYSA-N 0 0 175.228 0.607 10 0 ACAERN [NH3+]CCOCc1ccc(C(=O)[O-])cc1 74494205 572716124 /nfs/dbraw/zinc/71/61/24/572716124.db2.gz DVWMKPWFKYXPBZ-UHFFFAOYSA-N 0 0 195.218 0.860 10 0 ACAERN CC(C)[S@@](N)(=O)=NCCCCO 404648035 572716188 /nfs/dbraw/zinc/71/61/88/572716188.db2.gz PQWXZGSUETYCAW-LBPRGKRZSA-N 0 0 194.300 0.509 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+][C@@H]1CCOC1 87784208 572716210 /nfs/dbraw/zinc/71/62/10/572716210.db2.gz NUJXGXHOBVCRIL-HTQZYQBOSA-N 0 0 187.239 0.618 10 0 ACAERN COC(=O)[C@@]1(N)CCCC[C@H]1OC 234802083 572716213 /nfs/dbraw/zinc/71/62/13/572716213.db2.gz KSQOFHBOFXUKLF-VXNVDRBHSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@H](OCCCCC[NH3+])C(=O)[O-] 74495730 572716219 /nfs/dbraw/zinc/71/62/19/572716219.db2.gz POAVIPQMHHSKGF-QMMMGPOBSA-N 0 0 189.255 0.995 10 0 ACAERN CC[C@@H]([NH3+])CO[C@H](C)C(=O)[O-] 74496185 572716222 /nfs/dbraw/zinc/71/62/22/572716222.db2.gz LRZDHSWZGFNJCA-PHDIDXHHSA-N 0 0 161.201 0.213 10 0 ACAERN C[C@H](O)CC[C@H](O)/C=C/CO 238435316 572716253 /nfs/dbraw/zinc/71/62/53/572716253.db2.gz JOJAVHXHAMKHMZ-RIAPOHOLSA-N 0 0 160.213 0.057 10 0 ACAERN COC(=O)[C@@H](C)C[S@](=O)CCF 87776860 572716336 /nfs/dbraw/zinc/71/63/36/572716336.db2.gz JCWMOUWHIFYTSL-QTTZVWFDSA-N 0 0 196.243 0.514 10 0 ACAERN CC(=O)N(C)CCOC(C)C 87782742 572716342 /nfs/dbraw/zinc/71/63/42/572716342.db2.gz UKHZUBRUVBOYFF-UHFFFAOYSA-N 0 0 159.229 0.890 10 0 ACAERN CCCC(=O)N(CCO)OC 307881128 572716365 /nfs/dbraw/zinc/71/63/65/572716365.db2.gz QVCHFJXSPCCHAW-UHFFFAOYSA-N 0 0 161.201 0.169 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])C(=O)c1cccs1 74459740 572716367 /nfs/dbraw/zinc/71/63/67/572716367.db2.gz POOMHQYNWGLSNW-RXMQYKEDSA-N 0 0 199.231 0.733 10 0 ACAERN CC[C@H](O[C@@H](C)C[NH3+])C(=O)[O-] 74494657 572716384 /nfs/dbraw/zinc/71/63/84/572716384.db2.gz ONRFGIYXOYOLII-WDSKDSINSA-N 0 0 161.201 0.213 10 0 ACAERN CC[C@H]([NH3+])COC(C)(C)C(=O)[O-] 74496763 572716390 /nfs/dbraw/zinc/71/63/90/572716390.db2.gz KVCZKFNTEDWNOF-LURJTMIESA-N 0 0 175.228 0.604 10 0 ACAERN CCCCCn1c(=O)cc(N)[nH]c1=O 117606167 572716404 /nfs/dbraw/zinc/71/64/04/572716404.db2.gz KADWJMOTZZAQHA-UHFFFAOYSA-N 0 0 197.238 0.309 10 0 ACAERN CC(C)[S@](N)(=O)=NCCCCO 404648034 572716411 /nfs/dbraw/zinc/71/64/11/572716411.db2.gz PQWXZGSUETYCAW-GFCCVEGCSA-N 0 0 194.300 0.509 10 0 ACAERN CCCN(C)C(=O)c1cc(N)n[nH]1 70646889 572716449 /nfs/dbraw/zinc/71/64/49/572716449.db2.gz QTSFVMIDTSQNRJ-UHFFFAOYSA-N 0 0 182.227 0.474 10 0 ACAERN CC[C@H](O[C@H](C)C[NH3+])C(=O)[O-] 74494663 572716464 /nfs/dbraw/zinc/71/64/64/572716464.db2.gz ONRFGIYXOYOLII-RITPCOANSA-N 0 0 161.201 0.213 10 0 ACAERN CCOC(=O)c1cc(N)ncc1F 307625576 572716495 /nfs/dbraw/zinc/71/64/95/572716495.db2.gz GXSROLIJBWPHBC-UHFFFAOYSA-N 0 0 184.170 0.980 10 0 ACAERN CCOCCC[NH2+]C/C=C\C(=O)[O-] 308098652 572716506 /nfs/dbraw/zinc/71/65/06/572716506.db2.gz CSJXDBMYGCQOBW-HYXAFXHYSA-N 0 0 187.239 0.643 10 0 ACAERN CC[C@@H]([NH3+])COCCC(=O)[O-] 74496482 572716522 /nfs/dbraw/zinc/71/65/22/572716522.db2.gz FEYLPGUHOQLUDA-ZCFIWIBFSA-N 0 0 161.201 0.215 10 0 ACAERN CCOC(=O)[C@@H]1N=CO[C@@H]1CC 85274004 572716532 /nfs/dbraw/zinc/71/65/32/572716532.db2.gz ZPQCKAKGSOTLNA-RNFRBKRXSA-N 0 0 171.196 0.755 10 0 ACAERN C[C@@H]1CN[C@@H](c2nnn(C)n2)[C@H](C)C1 307625983 572716534 /nfs/dbraw/zinc/71/65/34/572716534.db2.gz GZPUPOLJIZCQOO-XLPZGREQSA-N 0 0 195.270 0.517 10 0 ACAERN CC[C@H]([NH3+])CO[C@@H](C)C(=O)[O-] 74496175 572716623 /nfs/dbraw/zinc/71/66/23/572716623.db2.gz LRZDHSWZGFNJCA-WDSKDSINSA-N 0 0 161.201 0.213 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+][C@@H]1CCOC1 87784206 572716640 /nfs/dbraw/zinc/71/66/40/572716640.db2.gz NUJXGXHOBVCRIL-JGVFFNPUSA-N 0 0 187.239 0.618 10 0 ACAERN CCCN(C1C[NH2+]C1)[C@@H](C)C(=O)[O-] 85271002 572716664 /nfs/dbraw/zinc/71/66/64/572716664.db2.gz ZZKLXGKTIIQIFJ-ZETCQYMHSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1CCCN1C(=O)c1cc(N)n[nH]1 70646982 572716695 /nfs/dbraw/zinc/71/66/95/572716695.db2.gz BNBRSRKKLZJZFM-LURJTMIESA-N 0 0 194.238 0.616 10 0 ACAERN CCCN(C1C[NH2+]C1)[C@H](C)C(=O)[O-] 85271004 572716723 /nfs/dbraw/zinc/71/67/23/572716723.db2.gz ZZKLXGKTIIQIFJ-SSDOTTSWSA-N 0 0 186.255 0.143 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]Cc1ccon1 236435834 572716739 /nfs/dbraw/zinc/71/67/39/572716739.db2.gz PUAKEENKNRFUET-SFYZADRCSA-N 0 0 196.206 0.627 10 0 ACAERN CCC(CC)[C@H](O)[C@H]([NH3+])C(=O)[O-] 85275155 572716809 /nfs/dbraw/zinc/71/68/09/572716809.db2.gz BXCFHJYABCNQKN-BQBZGAKWSA-N 0 0 175.228 0.195 10 0 ACAERN CCOC(=O)[C@@H](N)[C@@H](O)c1ccoc1 85275010 572716819 /nfs/dbraw/zinc/71/68/19/572716819.db2.gz KLKQJIYPAFXNHQ-YUMQZZPRSA-N 0 0 199.206 0.203 10 0 ACAERN C[C@@H](C[NH3+])OCc1ccc(C(=O)[O-])o1 74495128 572716834 /nfs/dbraw/zinc/71/68/34/572716834.db2.gz VACSABGKKGWYHA-LURJTMIESA-N 0 0 199.206 0.842 10 0 ACAERN CCCC[C@@H](O)[C@H](N)C(=O)OCC 85274824 572716836 /nfs/dbraw/zinc/71/68/36/572716836.db2.gz VVZIBJZLIRDRII-SFYZADRCSA-N 0 0 189.255 0.428 10 0 ACAERN C[C@@H](C[NH3+])OCCCC(=O)[O-] 74495153 572716839 /nfs/dbraw/zinc/71/68/39/572716839.db2.gz ACNWTULEFOINLZ-LURJTMIESA-N 0 0 161.201 0.215 10 0 ACAERN CC[C@@H](CCOC)NC(N)=O 307881047 572716844 /nfs/dbraw/zinc/71/68/44/572716844.db2.gz QPHHWWDDJVYQAM-LURJTMIESA-N 0 0 160.217 0.470 10 0 ACAERN CC[C@H](OC[C@H]([NH3+])CC)C(=O)[O-] 74496191 572716864 /nfs/dbraw/zinc/71/68/64/572716864.db2.gz OEHCLOYJNREKNO-RQJHMYQMSA-N 0 0 175.228 0.604 10 0 ACAERN CCOC(=O)[C@@H](N)[C@@H](O)CC(C)C 85274816 572716875 /nfs/dbraw/zinc/71/68/75/572716875.db2.gz ZQOJVHACIMKKCD-YUMQZZPRSA-N 0 0 189.255 0.284 10 0 ACAERN Cn1cc[nH+]c1NCCc1nnc[nH]1 70646471 572716959 /nfs/dbraw/zinc/71/69/59/572716959.db2.gz QRTYIYMYNXJYJY-UHFFFAOYSA-N 0 0 192.226 0.193 10 0 ACAERN COC(=O)[C@H](C)C[S@@](=O)CCF 87776859 572717001 /nfs/dbraw/zinc/71/70/01/572717001.db2.gz JCWMOUWHIFYTSL-SREIQFSDSA-N 0 0 196.243 0.514 10 0 ACAERN Cn1cc(N)cc1C(=O)OCCF 87776900 572717026 /nfs/dbraw/zinc/71/70/26/572717026.db2.gz XNCCTRGPZPCTGB-UHFFFAOYSA-N 0 0 186.186 0.734 10 0 ACAERN Cc1cc(C(N)=O)c(C)cc1C(N)=O 21990063 572717035 /nfs/dbraw/zinc/71/70/35/572717035.db2.gz ORKLAWVQZCGGQB-UHFFFAOYSA-N 0 0 192.218 0.501 10 0 ACAERN Cc1ccc(CN[C@@H](C)C(N)=O)nc1 87782180 572717040 /nfs/dbraw/zinc/71/70/40/572717040.db2.gz XGDVSCYPEWXFSO-QMMMGPOBSA-N 0 0 193.250 0.353 10 0 ACAERN C[C@H](CO)[C@H](O)C(=O)OC(C)(C)C 238437180 572717043 /nfs/dbraw/zinc/71/70/43/572717043.db2.gz NFCVIAKJBXHUDJ-RQJHMYQMSA-N 0 0 190.239 0.317 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+][C@H]1CCOC1 87784212 572717062 /nfs/dbraw/zinc/71/70/62/572717062.db2.gz NUJXGXHOBVCRIL-SFYZADRCSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@H](OCCCCC[NH3+])C(=O)[O-] 74495721 572717067 /nfs/dbraw/zinc/71/70/67/572717067.db2.gz BHAXRDVWDLIZAU-ZETCQYMHSA-N 0 0 175.228 0.605 10 0 ACAERN CCCc1c(N)nnn1CCF 87779117 572717073 /nfs/dbraw/zinc/71/70/73/572717073.db2.gz XPVUYCGQAQDYEO-UHFFFAOYSA-N 0 0 172.207 0.782 10 0 ACAERN CC/C=C/COC(=O)[C@@H](C)O 307878049 572717074 /nfs/dbraw/zinc/71/70/74/572717074.db2.gz OVSQBCWJYINCRN-SMMXGFFBSA-N 0 0 158.197 0.877 10 0 ACAERN COC(=O)[C@H](C)NCc1cccnn1 234540920 572717076 /nfs/dbraw/zinc/71/70/76/572717076.db2.gz JUPXBLZKWCUPRC-ZETCQYMHSA-N 0 0 195.222 0.128 10 0 ACAERN [NH3+]CCCCCOCCCC(=O)[O-] 74496011 572717082 /nfs/dbraw/zinc/71/70/82/572717082.db2.gz WFDLEWRIBIBZSI-UHFFFAOYSA-N 0 0 189.255 0.997 10 0 ACAERN C[C@H](CO)[C@@H](C(N)=O)c1ccccc1 238435328 572717086 /nfs/dbraw/zinc/71/70/86/572717086.db2.gz CWFLPOJPTHOASF-PSASIEDQSA-N 0 0 193.246 0.884 10 0 ACAERN [NH3+]CCCOCCCC(=O)[O-] 74494538 572717096 /nfs/dbraw/zinc/71/70/96/572717096.db2.gz KVNQQGIGXFPPCN-UHFFFAOYSA-N 0 0 161.201 0.217 10 0 ACAERN C[C@@H]1CCCN[C@H]1c1nc(N)n(C)n1 235320611 572717109 /nfs/dbraw/zinc/71/71/09/572717109.db2.gz YLMFWYQAEYPFHE-RNFRBKRXSA-N 0 0 195.270 0.458 10 0 ACAERN CC[C@@H]([NH3+])CO[C@H](CC)C(=O)[O-] 74496201 572717112 /nfs/dbraw/zinc/71/71/12/572717112.db2.gz OEHCLOYJNREKNO-RNFRBKRXSA-N 0 0 175.228 0.604 10 0 ACAERN CCOC(=O)[C@H]1N=CO[C@H]1CC 85274009 572717130 /nfs/dbraw/zinc/71/71/30/572717130.db2.gz ZPQCKAKGSOTLNA-BQBZGAKWSA-N 0 0 171.196 0.755 10 0 ACAERN CC[C@H](OCCC[NH3+])C(=O)[O-] 74494366 572717131 /nfs/dbraw/zinc/71/71/31/572717131.db2.gz GZAJGDCUNFNCOS-LURJTMIESA-N 0 0 161.201 0.215 10 0 ACAERN CC[C@@H]([NH3+])COC(C)(C)C(=O)[O-] 74496769 572717151 /nfs/dbraw/zinc/71/71/51/572717151.db2.gz KVCZKFNTEDWNOF-ZCFIWIBFSA-N 0 0 175.228 0.604 10 0 ACAERN CC[C@H]([NH3+])COCCCC(=O)[O-] 74496782 572717172 /nfs/dbraw/zinc/71/71/72/572717172.db2.gz ULCFNWUUBBYIBR-ZETCQYMHSA-N 0 0 175.228 0.605 10 0 ACAERN C[C@@H]1CN[C@H](c2nnn(C)n2)[C@@H](C)C1 307625981 572717175 /nfs/dbraw/zinc/71/71/75/572717175.db2.gz GZPUPOLJIZCQOO-FXQIFTODSA-N 0 0 195.270 0.517 10 0 ACAERN CC1(C)C[C@@H]1NC(=O)c1cc(N)n[nH]1 70647259 572717275 /nfs/dbraw/zinc/71/72/75/572717275.db2.gz BOJGNNDDVAIBQH-LURJTMIESA-N 0 0 194.238 0.520 10 0 ACAERN CC1(C)C[C@H]1NC(=O)c1cc(N)n[nH]1 70647260 572717558 /nfs/dbraw/zinc/71/75/58/572717558.db2.gz BOJGNNDDVAIBQH-ZCFIWIBFSA-N 0 0 194.238 0.520 10 0 ACAERN O=Cc1cn(CC[C@@H]2CCCO2)nn1 85271608 572717377 /nfs/dbraw/zinc/71/73/77/572717377.db2.gz ACNRSAGEVJJAJU-VIFPVBQESA-N 0 0 195.222 0.660 10 0 ACAERN CSC1(CNc2n[nH]c(N)n2)CC1 235228963 572717523 /nfs/dbraw/zinc/71/75/23/572717523.db2.gz QAGYJNOSNHEOGQ-UHFFFAOYSA-N 0 0 199.283 0.694 10 0 ACAERN O=C([O-])/C=C\C[NH2+]C[C@H]1CCCO1 308099143 572717550 /nfs/dbraw/zinc/71/75/50/572717550.db2.gz CYFBYGORFNPKBW-IHDKTBNVSA-N 0 0 185.223 0.396 10 0 ACAERN CCc1ccc([C@H](O)[C@@H]([NH3+])C(=O)[O-])o1 85275414 572717514 /nfs/dbraw/zinc/71/75/14/572717514.db2.gz UHKNGLIJUJLHLT-SFYZADRCSA-N 0 0 199.206 0.287 10 0 ACAERN CCOCCCn1cc(C=O)nn1 85272208 572717568 /nfs/dbraw/zinc/71/75/68/572717568.db2.gz BZDYUQIKYRRYNK-UHFFFAOYSA-N 0 0 183.211 0.517 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](O)CC(C)C 85274810 572717585 /nfs/dbraw/zinc/71/75/85/572717585.db2.gz ZQOJVHACIMKKCD-HTQZYQBOSA-N 0 0 189.255 0.284 10 0 ACAERN C[NH+](C)CCCCN/C=C\C(=O)[O-] 308098627 572717629 /nfs/dbraw/zinc/71/76/29/572717629.db2.gz COTRRASJFQOZDT-ALCCZGGFSA-N 0 0 186.255 0.516 10 0 ACAERN CN(C(=O)c1cc(N)n[nH]1)C1CC1 70646881 572717651 /nfs/dbraw/zinc/71/76/51/572717651.db2.gz MSDQPIJPSHOSMG-UHFFFAOYSA-N 0 0 180.211 0.226 10 0 ACAERN O=C1CCN([C@@H]2C[C@H]3CC[C@@H]2O3)C1=O 87792130 572717663 /nfs/dbraw/zinc/71/76/63/572717663.db2.gz HWEBBOMMMMNFPM-BHNWBGBOSA-N 0 0 195.218 0.108 10 0 ACAERN CCOC(=O)CN[C@@H]1C[C@H]2CC[C@@H]1O2 87791056 572717677 /nfs/dbraw/zinc/71/76/77/572717677.db2.gz DHLWMSJCLCOSPN-HLTSFMKQSA-N 0 0 199.250 0.459 10 0 ACAERN CC[C@@]1(COC)CC(=O)NC1=O 70656376 572722102 /nfs/dbraw/zinc/72/21/02/572722102.db2.gz PQDGHIJUQAAXAT-QMMMGPOBSA-N 0 0 171.196 0.076 10 0 ACAERN CCC[C@@H](O)[C@@H](O)CCCCO 308098628 572717717 /nfs/dbraw/zinc/71/77/17/572717717.db2.gz FJHMRJUICXOWSO-BDAKNGLRSA-N 0 0 176.256 0.671 10 0 ACAERN c1csc(NCCc2nnc[nH]2)n1 70646479 572717740 /nfs/dbraw/zinc/71/77/40/572717740.db2.gz HARFVEOTCKMTRY-UHFFFAOYSA-N 0 0 195.251 0.916 10 0 ACAERN C[C@@H]1CN[C@@H](c2nnn(C)n2)[C@@H](C)C1 307625980 572717751 /nfs/dbraw/zinc/71/77/51/572717751.db2.gz GZPUPOLJIZCQOO-BIIVOSGPSA-N 0 0 195.270 0.517 10 0 ACAERN COC(=O)/C=C\N[C@@]1(C)CCOC1 308098665 572717777 /nfs/dbraw/zinc/71/77/77/572717777.db2.gz CTTCQCCRQYYBEU-LVCFMKKZSA-N 0 0 185.223 0.442 10 0 ACAERN C[C@@H]1CCCN1C(=O)c1cc(N)n[nH]1 70646981 572717782 /nfs/dbraw/zinc/71/77/82/572717782.db2.gz BNBRSRKKLZJZFM-ZCFIWIBFSA-N 0 0 194.238 0.616 10 0 ACAERN CC(=O)CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 87790978 572717785 /nfs/dbraw/zinc/71/77/85/572717785.db2.gz LMKVYYCPWNDHIJ-HLTSFMKQSA-N 0 0 197.234 0.402 10 0 ACAERN CC(C)OCCn1occc1=O 308099092 572717810 /nfs/dbraw/zinc/71/78/10/572717810.db2.gz FPROYWLRENTCKY-UHFFFAOYSA-N 0 0 171.196 0.866 10 0 ACAERN N#CN[C@H]1C[C@H]2CC[C@@H]1O2 87792022 572717831 /nfs/dbraw/zinc/71/78/31/572717831.db2.gz ASJDBONQVIJECD-VQVTYTSYSA-N 0 0 138.170 0.377 10 0 ACAERN O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2O3)C1 87792133 572717837 /nfs/dbraw/zinc/71/78/37/572717837.db2.gz ATUZKPTXGLPHBU-VGMNWLOBSA-N 0 0 195.218 0.108 10 0 ACAERN C[C@@H]([NH3+])C[N@H+](C)[C@H](C)CC(=O)[O-] 308099124 572717897 /nfs/dbraw/zinc/71/78/97/572717897.db2.gz FSDTYLJNKFIGAN-RNFRBKRXSA-N 0 0 174.244 0.129 10 0 ACAERN CC(C)OC(=O)CN[C@H]1CCOC1 87785957 572717913 /nfs/dbraw/zinc/71/79/13/572717913.db2.gz MBRSEVRUOMDGID-QMMMGPOBSA-N 0 0 187.239 0.317 10 0 ACAERN CCC[C@@H](O)[C@@H](N)C(=O)OCC 85274852 572717919 /nfs/dbraw/zinc/71/79/19/572717919.db2.gz RRCCFKTYHRYHGM-RNFRBKRXSA-N 0 0 175.228 0.038 10 0 ACAERN CCC(CC)[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 85275162 572718340 /nfs/dbraw/zinc/71/83/40/572718340.db2.gz BXCFHJYABCNQKN-RNFRBKRXSA-N 0 0 175.228 0.195 10 0 ACAERN Nc1cc(-c2nc(C3CC3)no2)[nH]n1 70647427 572717938 /nfs/dbraw/zinc/71/79/38/572717938.db2.gz RUXVOCIMXWVAIN-UHFFFAOYSA-N 0 0 191.194 0.919 10 0 ACAERN CCOCCn1cc(C=O)nn1 85271617 572717941 /nfs/dbraw/zinc/71/79/41/572717941.db2.gz BUTDPEQHKNRYSQ-UHFFFAOYSA-N 0 0 169.184 0.127 10 0 ACAERN CCCC[C@H](O)[C@H](N)C(=O)OCC 85274819 572717950 /nfs/dbraw/zinc/71/79/50/572717950.db2.gz VVZIBJZLIRDRII-YUMQZZPRSA-N 0 0 189.255 0.428 10 0 ACAERN Nc1cc(-c2nncn2C2CC2)[nH]n1 70647464 572717972 /nfs/dbraw/zinc/71/79/72/572717972.db2.gz HONCOKQLMWHQGM-UHFFFAOYSA-N 0 0 190.210 0.585 10 0 ACAERN Nc1cc(C(=O)Nc2cnoc2)[nH]n1 70647303 572717987 /nfs/dbraw/zinc/71/79/87/572717987.db2.gz FUDIRJJMSLIPBJ-UHFFFAOYSA-N 0 0 193.166 0.232 10 0 ACAERN CCOC(=O)[C@H]1N=CO[C@@H]1CC 85274007 572717990 /nfs/dbraw/zinc/71/79/90/572717990.db2.gz ZPQCKAKGSOTLNA-RQJHMYQMSA-N 0 0 171.196 0.755 10 0 ACAERN CC(=O)CCOC(=O)C(F)F 307882393 572718348 /nfs/dbraw/zinc/71/83/48/572718348.db2.gz RHRTYNIHDPYYQI-UHFFFAOYSA-N 0 0 166.123 0.774 10 0 ACAERN CCOC(=O)[C@@H]1N=CO[C@H]1C1CC1 85274060 572718040 /nfs/dbraw/zinc/71/80/40/572718040.db2.gz YZGKAOJUYLUCKD-SFYZADRCSA-N 0 0 183.207 0.755 10 0 ACAERN Nc1cc(-c2nnc3n2CCC3)[nH]n1 70647416 572718084 /nfs/dbraw/zinc/71/80/84/572718084.db2.gz XBGCYTVWOLIAHJ-UHFFFAOYSA-N 0 0 190.210 0.197 10 0 ACAERN C[C@@H](O)[C@@](C)(O)CCC(C)(C)O 238440731 572718101 /nfs/dbraw/zinc/71/81/01/572718101.db2.gz VUGLDGXXDTUFLB-APPZFPTMSA-N 0 0 176.256 0.669 10 0 ACAERN Cn1ncc(-n2nncc2N)c1Cl 713471360 572718108 /nfs/dbraw/zinc/71/81/08/572718108.db2.gz FZDNPAIYDOYBMB-UHFFFAOYSA-N 0 0 198.617 0.236 10 0 ACAERN CCCC[C@H](O)[C@@H](N)C(=O)OCC 85274829 572718155 /nfs/dbraw/zinc/71/81/55/572718155.db2.gz VVZIBJZLIRDRII-JGVFFNPUSA-N 0 0 189.255 0.428 10 0 ACAERN COC(=O)CN[C@H]1C[C@H]2CC[C@@H]1O2 87792110 572718162 /nfs/dbraw/zinc/71/81/62/572718162.db2.gz HPYHGQAVYPJXAA-CSMHCCOUSA-N 0 0 185.223 0.069 10 0 ACAERN COC(=O)CN[C@@H]1C[C@H]2CC[C@@H]1O2 87792109 572718174 /nfs/dbraw/zinc/71/81/74/572718174.db2.gz HPYHGQAVYPJXAA-PRJMDXOYSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@@]1(C[NH2+]CC(=O)[O-])CCCS1 87793688 572718183 /nfs/dbraw/zinc/71/81/83/572718183.db2.gz FAXOFQPNVXYLOA-QMMMGPOBSA-N 0 0 189.280 0.946 10 0 ACAERN O=C1CC(=O)N([C@@H]2C[C@H]3CC[C@@H]2O3)C1 87792132 572718263 /nfs/dbraw/zinc/71/82/63/572718263.db2.gz ATUZKPTXGLPHBU-HLTSFMKQSA-N 0 0 195.218 0.108 10 0 ACAERN COC[C@H](C)[NH2+]C/C(C)=C\C(=O)[O-] 308098677 572718271 /nfs/dbraw/zinc/71/82/71/572718271.db2.gz CVPBOYPXHFYQLN-NZGHECTNSA-N 0 0 187.239 0.642 10 0 ACAERN C[C@H](O)CCC(=O)N[C@H]1CCOC1 87790027 572718272 /nfs/dbraw/zinc/71/82/72/572718272.db2.gz OBXCKHKGRDYHDF-YUMQZZPRSA-N 0 0 187.239 0.053 10 0 ACAERN CCCCOC[C@@H](O)C(=O)OC 308098681 572718275 /nfs/dbraw/zinc/71/82/75/572718275.db2.gz FLBWXJYHVVRYEB-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]CC1(O)CCC1 236434922 572718276 /nfs/dbraw/zinc/71/82/76/572718276.db2.gz MDBQTAFPVIUIKB-SFYZADRCSA-N 0 0 199.250 0.354 10 0 ACAERN C[C@@H](O)CCC(=O)N[C@@H]1CCOC1 87790025 572718286 /nfs/dbraw/zinc/71/82/86/572718286.db2.gz OBXCKHKGRDYHDF-HTQZYQBOSA-N 0 0 187.239 0.053 10 0 ACAERN O=Cc1cn(CCCCCO)nn1 85271631 572718288 /nfs/dbraw/zinc/71/82/88/572718288.db2.gz VPYDLABJORVSTP-UHFFFAOYSA-N 0 0 183.211 0.253 10 0 ACAERN O=C(CCCO)N[C@@H]1C[C@H]2CC[C@@H]1O2 87792388 572718319 /nfs/dbraw/zinc/71/83/19/572718319.db2.gz INKCXQYHUCJJMA-HLTSFMKQSA-N 0 0 199.250 0.195 10 0 ACAERN CCCN(CCO)c1ncccc1N 48921624 572718325 /nfs/dbraw/zinc/71/83/25/572718325.db2.gz AASFCJOGYJFALM-UHFFFAOYSA-N 0 0 195.266 0.873 10 0 ACAERN C/C=C\COc1nnc(CO)s1 307882189 572718360 /nfs/dbraw/zinc/71/83/60/572718360.db2.gz RZKLHUQPOLPIRO-IHWYPQMZSA-N 0 0 186.236 0.985 10 0 ACAERN C[C@H](O)[C@@H](C)CCC(=O)N(C)C 238455573 572724885 /nfs/dbraw/zinc/72/48/85/572724885.db2.gz PCXAWVDEMXQROQ-YUMQZZPRSA-N 0 0 173.256 0.872 10 0 ACAERN O=Cc1cn(CCC2CC2)nn1 85271688 572718436 /nfs/dbraw/zinc/71/84/36/572718436.db2.gz DNYCQWKFFOQMSY-UHFFFAOYSA-N 0 0 165.196 0.891 10 0 ACAERN O=C1CCN([C@@H]2C[C@H]3CC[C@@H]2O3)CC1 87792126 572718446 /nfs/dbraw/zinc/71/84/46/572718446.db2.gz RJYLUGXFUYRCEP-MXWKQRLJSA-N 0 0 195.262 0.971 10 0 ACAERN COc1c(C=O)[nH]c(C=O)c1OC 238441465 572718448 /nfs/dbraw/zinc/71/84/48/572718448.db2.gz QKUFGUHXZSXTEY-UHFFFAOYSA-N 0 0 183.163 0.657 10 0 ACAERN CCC[C@H](O)[C@@H](N)C(=O)OCC 85274845 572718449 /nfs/dbraw/zinc/71/84/49/572718449.db2.gz RRCCFKTYHRYHGM-NKWVEPMBSA-N 0 0 175.228 0.038 10 0 ACAERN C/C(=C/Cl)C[NH2+]C(CO)CO 307881945 572718466 /nfs/dbraw/zinc/71/84/66/572718466.db2.gz SJTXNGSFCRTDCD-KXFIGUGUSA-N 0 0 179.647 0.072 10 0 ACAERN CC(C)/C=C1\NC(=O)CN(C)C1=O 308098896 572718467 /nfs/dbraw/zinc/71/84/67/572718467.db2.gz ZGOYMKSMNSOTBG-DAXSKMNVSA-N 0 0 182.223 0.115 10 0 ACAERN CCCCOCCn1cc(C=O)nn1 85271931 572718488 /nfs/dbraw/zinc/71/84/88/572718488.db2.gz MWMLBNRDJNYCOK-UHFFFAOYSA-N 0 0 197.238 0.907 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H](O)CC(C)C 85274814 572718504 /nfs/dbraw/zinc/71/85/04/572718504.db2.gz ZQOJVHACIMKKCD-JGVFFNPUSA-N 0 0 189.255 0.284 10 0 ACAERN O=C([O-])CC[NH2+][C@@H]1C[C@H]2CC[C@@H]1O2 87791059 572718527 /nfs/dbraw/zinc/71/85/27/572718527.db2.gz UFTJFLVZNKDRTN-PRJMDXOYSA-N 0 0 185.223 0.371 10 0 ACAERN CCC(CC)[C@H](O)[C@@H]([NH3+])C(=O)[O-] 85275160 572718535 /nfs/dbraw/zinc/71/85/35/572718535.db2.gz BXCFHJYABCNQKN-RQJHMYQMSA-N 0 0 175.228 0.195 10 0 ACAERN COC(=O)[C@@]1(O)CCC[C@@H](OC)C1 234802342 572718556 /nfs/dbraw/zinc/71/85/56/572718556.db2.gz DKMIDQSQSFFQOA-VXNVDRBHSA-N 0 0 188.223 0.480 10 0 ACAERN CC(C)OCCn1cc(C=O)nn1 85272018 572718609 /nfs/dbraw/zinc/71/86/09/572718609.db2.gz APPRFWQQPCGVGY-UHFFFAOYSA-N 0 0 183.211 0.516 10 0 ACAERN CCC[C@H](C)[C@H](O)[C@H]([NH3+])C(=O)[O-] 85275316 572718779 /nfs/dbraw/zinc/71/87/79/572718779.db2.gz DRNUVMBPYFSKDQ-ACZMJKKPSA-N 0 0 175.228 0.195 10 0 ACAERN CC(=O)N[C@H](C)CC[C@H]1CCC(=O)N1 238438399 572718895 /nfs/dbraw/zinc/71/88/95/572718895.db2.gz XVIMYUMRQNKHJP-APPZFPTMSA-N 0 0 198.266 0.570 10 0 ACAERN CCC[C@H](O)[C@H](N)C(=O)OCC 85274838 572718899 /nfs/dbraw/zinc/71/88/99/572718899.db2.gz RRCCFKTYHRYHGM-BQBZGAKWSA-N 0 0 175.228 0.038 10 0 ACAERN C[C@@H]1CN[C@H](c2nnn(C)n2)[C@H](C)C1 307625982 572718941 /nfs/dbraw/zinc/71/89/41/572718941.db2.gz GZPUPOLJIZCQOO-RNJXMRFFSA-N 0 0 195.270 0.517 10 0 ACAERN CCCN(CCC(=O)[O-])C1C[NH2+]C1 85271068 572718947 /nfs/dbraw/zinc/71/89/47/572718947.db2.gz PISHWGLRURXFSR-UHFFFAOYSA-N 0 0 186.255 0.145 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](O)c1ccoc1 85275004 572718967 /nfs/dbraw/zinc/71/89/67/572718967.db2.gz KLKQJIYPAFXNHQ-HTQZYQBOSA-N 0 0 199.206 0.203 10 0 ACAERN C[C@H]([NH3+])C[N@H+](C)[C@H](C)CC(=O)[O-] 308099123 572719000 /nfs/dbraw/zinc/71/90/00/572719000.db2.gz FSDTYLJNKFIGAN-NKWVEPMBSA-N 0 0 174.244 0.129 10 0 ACAERN Cn1ncc(C=NN)c1Cl 393425460 572719051 /nfs/dbraw/zinc/71/90/51/572719051.db2.gz FWZPKIKAEZCKGS-UHFFFAOYSA-N 0 0 158.592 0.366 10 0 ACAERN CCOC(=O)[C@@H](N)[C@H](O)c1ccco1 85274779 572719081 /nfs/dbraw/zinc/71/90/81/572719081.db2.gz QSPHATSUUUCGQA-JGVFFNPUSA-N 0 0 199.206 0.203 10 0 ACAERN O=C1C=CC(=O)N1[C@@H]1C[C@H]2CC[C@@H]1O2 87792152 572719101 /nfs/dbraw/zinc/71/91/01/572719101.db2.gz XDTRDITZFWNMRH-PRJMDXOYSA-N 0 0 193.202 0.231 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]CCN(C)C 308098645 572719107 /nfs/dbraw/zinc/71/91/07/572719107.db2.gz CSFAHIUOMNMJMO-VURMDHGXSA-N 0 0 186.255 0.169 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+](C)C[C@@H](C)[NH3+] 308099125 572719140 /nfs/dbraw/zinc/71/91/40/572719140.db2.gz FSDTYLJNKFIGAN-RQJHMYQMSA-N 0 0 174.244 0.129 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H](O)c1ccoc1 85275008 572719190 /nfs/dbraw/zinc/71/91/90/572719190.db2.gz KLKQJIYPAFXNHQ-SFYZADRCSA-N 0 0 199.206 0.203 10 0 ACAERN CCC(C)(C)NC(=O)c1cc(N)n[nH]1 70646773 572719218 /nfs/dbraw/zinc/71/92/18/572719218.db2.gz GACALKULKDTTJA-UHFFFAOYSA-N 0 0 196.254 0.910 10 0 ACAERN CC(C)n1cnnc1-c1cc(N)n[nH]1 70647463 572719244 /nfs/dbraw/zinc/71/92/44/572719244.db2.gz FNENUCZLIBVFLP-UHFFFAOYSA-N 0 0 192.226 0.831 10 0 ACAERN CCCCOC[C@H](O)C(=O)OC 308098683 572719251 /nfs/dbraw/zinc/71/92/51/572719251.db2.gz FLBWXJYHVVRYEB-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN CC(=O)O[C@@](C)(C(C)=O)[C@@H](C)O 238441028 572719288 /nfs/dbraw/zinc/71/92/88/572719288.db2.gz SUSBVGPRJRGOIW-SVGQVSJJSA-N 0 0 174.196 0.278 10 0 ACAERN CC(C)OCSC[C@@H](O)CO 307882463 572719290 /nfs/dbraw/zinc/71/92/90/572719290.db2.gz RKCITKOEZTXYGO-ZETCQYMHSA-N 0 0 180.269 0.455 10 0 ACAERN O=C([O-])CC[NH2+][C@H]1C[C@H]2CC[C@@H]1O2 87791061 572719291 /nfs/dbraw/zinc/71/92/91/572719291.db2.gz UFTJFLVZNKDRTN-CSMHCCOUSA-N 0 0 185.223 0.371 10 0 ACAERN Nc1cc(-c2n[nH]c(C3CC3)n2)[nH]n1 70647451 572719296 /nfs/dbraw/zinc/71/92/96/572719296.db2.gz HYHCYIHZFORXBB-UHFFFAOYSA-N 0 0 190.210 0.654 10 0 ACAERN CCOC(=O)[C@@H]1N=CO[C@@H]1C1CC1 85274065 572719301 /nfs/dbraw/zinc/71/93/01/572719301.db2.gz YZGKAOJUYLUCKD-HTQZYQBOSA-N 0 0 183.207 0.755 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](O)c1ccco1 85274775 572719310 /nfs/dbraw/zinc/71/93/10/572719310.db2.gz QSPHATSUUUCGQA-HTQZYQBOSA-N 0 0 199.206 0.203 10 0 ACAERN COCCCn1cc(C=O)nn1 85271583 572719318 /nfs/dbraw/zinc/71/93/18/572719318.db2.gz MHLARJRMUJYDAV-UHFFFAOYSA-N 0 0 169.184 0.127 10 0 ACAERN CCC[C@H](C)[C@@H](O)[C@H]([NH3+])C(=O)[O-] 85275320 572719350 /nfs/dbraw/zinc/71/93/50/572719350.db2.gz DRNUVMBPYFSKDQ-LYFYHCNISA-N 0 0 175.228 0.195 10 0 ACAERN NC(=O)COc1ccc(F)cc1CO 236173730 572719386 /nfs/dbraw/zinc/71/93/86/572719386.db2.gz MVVMKTNBCYKTAL-UHFFFAOYSA-N 0 0 199.181 0.182 10 0 ACAERN CCC[C@@H](O)[C@H](O)CCCCO 308098632 572719408 /nfs/dbraw/zinc/71/94/08/572719408.db2.gz FJHMRJUICXOWSO-RKDXNWHRSA-N 0 0 176.256 0.671 10 0 ACAERN CCOC(=O)[C@H]1N=CO[C@@H]1C1CC1 85274063 572719449 /nfs/dbraw/zinc/71/94/49/572719449.db2.gz YZGKAOJUYLUCKD-JGVFFNPUSA-N 0 0 183.207 0.755 10 0 ACAERN CCC[C@@H](O)[C@H](N)C(=O)OCC 85274841 572719465 /nfs/dbraw/zinc/71/94/65/572719465.db2.gz RRCCFKTYHRYHGM-RQJHMYQMSA-N 0 0 175.228 0.038 10 0 ACAERN CC(C)N(C)C(=O)CC[S@](C)=O 308099097 572719473 /nfs/dbraw/zinc/71/94/73/572719473.db2.gz FQECWFUCVWJHCY-LBPRGKRZSA-N 0 0 191.296 0.622 10 0 ACAERN CCOC(=O)CN[C@H]1C[C@H]2CC[C@@H]1O2 87791058 572719501 /nfs/dbraw/zinc/71/95/01/572719501.db2.gz DHLWMSJCLCOSPN-VGMNWLOBSA-N 0 0 199.250 0.459 10 0 ACAERN CC(C)c1nc(-c2cc(N)n[nH]2)n[nH]1 70647449 572719516 /nfs/dbraw/zinc/71/95/16/572719516.db2.gz ITWJBIAXEWKLOT-UHFFFAOYSA-N 0 0 192.226 0.900 10 0 ACAERN CCOC(=O)[C@@H](N)[C@@H](O)c1ccco1 85274784 572719541 /nfs/dbraw/zinc/71/95/41/572719541.db2.gz QSPHATSUUUCGQA-YUMQZZPRSA-N 0 0 199.206 0.203 10 0 ACAERN CCC[C@H](O)[C@@H](O)CCCCO 308098630 572719610 /nfs/dbraw/zinc/71/96/10/572719610.db2.gz FJHMRJUICXOWSO-IUCAKERBSA-N 0 0 176.256 0.671 10 0 ACAERN COC1CN(CC(=O)C(C)C)C1 308098620 572719616 /nfs/dbraw/zinc/71/96/16/572719616.db2.gz FJCBZAXBQWXYQB-UHFFFAOYSA-N 0 0 171.240 0.542 10 0 ACAERN CC(C)N(C)C(=O)CC[S@@](C)=O 308099096 572719652 /nfs/dbraw/zinc/71/96/52/572719652.db2.gz FQECWFUCVWJHCY-GFCCVEGCSA-N 0 0 191.296 0.622 10 0 ACAERN CC(=O)N[C@H](C)CC[C@@H]1CCC(=O)N1 238437419 572719667 /nfs/dbraw/zinc/71/96/67/572719667.db2.gz XVIMYUMRQNKHJP-VXNVDRBHSA-N 0 0 198.266 0.570 10 0 ACAERN COC(=O)/C=C\N[C@]1(C)CCOC1 308098662 572719676 /nfs/dbraw/zinc/71/96/76/572719676.db2.gz CTTCQCCRQYYBEU-AZVKUDOFSA-N 0 0 185.223 0.442 10 0 ACAERN CCc1ccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])o1 85275416 572719677 /nfs/dbraw/zinc/71/96/77/572719677.db2.gz UHKNGLIJUJLHLT-HTQZYQBOSA-N 0 0 199.206 0.287 10 0 ACAERN O=C([O-])/C=C\C[NH2+]C[C@@H]1CCCO1 308099141 572719735 /nfs/dbraw/zinc/71/97/35/572719735.db2.gz CYFBYGORFNPKBW-HEZXMNBVSA-N 0 0 185.223 0.396 10 0 ACAERN CCOC(=O)[C@@H](N)[C@H](O)CC(C)C 85274811 572720069 /nfs/dbraw/zinc/72/00/69/572720069.db2.gz ZQOJVHACIMKKCD-SFYZADRCSA-N 0 0 189.255 0.284 10 0 ACAERN Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2O3)n[nH]1 87792422 572719871 /nfs/dbraw/zinc/71/98/71/572719871.db2.gz HBGOOOBFSDYDSV-PBXRRBTRSA-N 0 0 195.226 0.119 10 0 ACAERN CCOC(=O)[C@H]1N=CO[C@H]1C1CC1 85274059 572719879 /nfs/dbraw/zinc/71/98/79/572719879.db2.gz YZGKAOJUYLUCKD-YUMQZZPRSA-N 0 0 183.207 0.755 10 0 ACAERN CC(C)OC(=O)CN[C@@H]1CCOC1 87785955 572719901 /nfs/dbraw/zinc/71/99/01/572719901.db2.gz MBRSEVRUOMDGID-MRVPVSSYSA-N 0 0 187.239 0.317 10 0 ACAERN CC(=O)CC(=O)N[C@H]1C[C@H]2CC[C@@H]1O2 87790980 572719914 /nfs/dbraw/zinc/71/99/14/572719914.db2.gz LMKVYYCPWNDHIJ-VGMNWLOBSA-N 0 0 197.234 0.402 10 0 ACAERN CCc1ccc([C@@H](O)[C@H]([NH3+])C(=O)[O-])o1 85275412 572720077 /nfs/dbraw/zinc/72/00/77/572720077.db2.gz UHKNGLIJUJLHLT-JGVFFNPUSA-N 0 0 199.206 0.287 10 0 ACAERN C[C@H](CO)n1cc(CCCO)cn1 238439186 572719944 /nfs/dbraw/zinc/71/99/44/572719944.db2.gz SPQICUBRFFEOKR-MRVPVSSYSA-N 0 0 184.239 0.361 10 0 ACAERN COC(=O)[C@@H](NC=O)C1CCCCC1 21997444 572720021 /nfs/dbraw/zinc/72/00/21/572720021.db2.gz VCPWSBXRNNOLJW-VIFPVBQESA-N 0 0 199.250 0.854 10 0 ACAERN C=CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 87790588 572720030 /nfs/dbraw/zinc/72/00/30/572720030.db2.gz AQIFXXPVNJXEGK-PRJMDXOYSA-N 0 0 167.208 0.609 10 0 ACAERN O=C1CCN([C@H]2C[C@H]3CC[C@@H]2O3)C1=O 87792131 572720181 /nfs/dbraw/zinc/72/01/81/572720181.db2.gz HWEBBOMMMMNFPM-FJXKBIBVSA-N 0 0 195.218 0.108 10 0 ACAERN C=CC(=O)N[C@H]1C[C@H]2CC[C@@H]1O2 87790590 572720206 /nfs/dbraw/zinc/72/02/06/572720206.db2.gz AQIFXXPVNJXEGK-CSMHCCOUSA-N 0 0 167.208 0.609 10 0 ACAERN Cc1nn(C)cc1/C=C\CO 393423671 572720221 /nfs/dbraw/zinc/72/02/21/572720221.db2.gz OEACSAWHVCKEBU-ARJAWSKDSA-N 0 0 152.197 0.734 10 0 ACAERN O=C(CCCO)N[C@H]1C[C@H]2CC[C@@H]1O2 87792389 572720257 /nfs/dbraw/zinc/72/02/57/572720257.db2.gz INKCXQYHUCJJMA-VGMNWLOBSA-N 0 0 199.250 0.195 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CCO[C@H]1C1CC1 236433300 572720312 /nfs/dbraw/zinc/72/03/12/572720312.db2.gz GBTYLJCEQGHXRY-APPZFPTMSA-N 0 0 185.223 0.228 10 0 ACAERN COC[C@@H](O)[C@H](C)CC(=O)OC 308099907 572720377 /nfs/dbraw/zinc/72/03/77/572720377.db2.gz FWCQVIBITAPRQS-RNFRBKRXSA-N 0 0 176.212 0.193 10 0 ACAERN Nc1nc(N[C@H]2C[C@H]3CC[C@@H]2O3)n[nH]1 87792423 572720459 /nfs/dbraw/zinc/72/04/59/572720459.db2.gz HBGOOOBFSDYDSV-SRQIZXRXSA-N 0 0 195.226 0.119 10 0 ACAERN COc1cc(N)cc(N(C)CCO)c1 87793412 572720503 /nfs/dbraw/zinc/72/05/03/572720503.db2.gz GZQYJFKTBKZVMD-UHFFFAOYSA-N 0 0 196.250 0.706 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CCO[C@@H]1C1CC1 236433353 572720533 /nfs/dbraw/zinc/72/05/33/572720533.db2.gz GBTYLJCEQGHXRY-IONNQARKSA-N 0 0 185.223 0.228 10 0 ACAERN C[C@@H]1CC[N@H+](/C=C\C(=O)[O-])[C@@H]1CO 308099614 572720604 /nfs/dbraw/zinc/72/06/04/572720604.db2.gz BGFWFCGHHTUTAV-IZOSAOGQSA-N 0 0 185.223 0.287 10 0 ACAERN C[C@@H](C[NH3+])S[C@H](C)CC(=O)[O-] 85300388 572721080 /nfs/dbraw/zinc/72/10/80/572721080.db2.gz VVKSUTIGZDAFPM-RITPCOANSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@H]([NH3+])CS[C@@H](C(=O)[O-])C1CC1 85309270 572721577 /nfs/dbraw/zinc/72/15/77/572721577.db2.gz NWXAJBZBNYPEIR-CAHLUQPWSA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H](C[NH3+])SC/C=C/C(=O)[O-] 85300333 572720960 /nfs/dbraw/zinc/72/09/60/572720960.db2.gz JZHQLUMYFHEXCU-SZKDQXIBSA-N 0 0 175.253 0.708 10 0 ACAERN C[C@@H]([NH3+])CS[C@H](C(=O)[O-])C1CC1 85309268 572721039 /nfs/dbraw/zinc/72/10/39/572721039.db2.gz NWXAJBZBNYPEIR-VDTYLAMSSA-N 0 0 189.280 0.930 10 0 ACAERN NC(=S)[C@H]1CCCN1C(=O)C1CC1 70661759 572721059 /nfs/dbraw/zinc/72/10/59/572721059.db2.gz YQQGKJCZNWAQIC-SSDOTTSWSA-N 0 0 198.291 0.674 10 0 ACAERN O=C1C=C/C(=C/C=C/CO)O1 307884720 572721089 /nfs/dbraw/zinc/72/10/89/572721089.db2.gz VTZVXEUHOKEBTF-YDCWOTKKSA-N 0 0 152.149 0.532 10 0 ACAERN CC[C@H](SC[C@@H](C)[NH3+])C(=O)[O-] 85309097 572721095 /nfs/dbraw/zinc/72/10/95/572721095.db2.gz BWKJHJCDIUMRKZ-RITPCOANSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@H](F)CCOC(=O)[C@H](C)O 307884567 572721122 /nfs/dbraw/zinc/72/11/22/572721122.db2.gz SZYPLBZOIIHKTP-WDSKDSINSA-N 0 0 164.176 0.659 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CCO[C@H]1C1CC1 236433357 572721156 /nfs/dbraw/zinc/72/11/56/572721156.db2.gz GBTYLJCEQGHXRY-CBAPKCEASA-N 0 0 185.223 0.228 10 0 ACAERN C[C@H](C[NH3+])S[C@H](C)CC(=O)[O-] 85300398 572721546 /nfs/dbraw/zinc/72/15/46/572721546.db2.gz VVKSUTIGZDAFPM-PHDIDXHHSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@@H]([NH3+])CSC[C@H](C)C(=O)[O-] 85309284 572721184 /nfs/dbraw/zinc/72/11/84/572721184.db2.gz CFDZLSTZSNTNKE-NTSWFWBYSA-N 0 0 177.269 0.788 10 0 ACAERN CC[C@@H](S[C@@H](C)C[NH3+])C(=O)[O-] 85300341 572721200 /nfs/dbraw/zinc/72/12/00/572721200.db2.gz HYOVSVUMOICIRC-NTSWFWBYSA-N 0 0 177.269 0.930 10 0 ACAERN O=c1nc2cc[nH]cc-2s1 205610583 572721223 /nfs/dbraw/zinc/72/12/23/572721223.db2.gz AGLULKBUPLOZQZ-UHFFFAOYSA-N 0 0 152.178 0.985 10 0 ACAERN CCC1(COC)CC(=O)NC(=O)C1 70657540 572721280 /nfs/dbraw/zinc/72/12/80/572721280.db2.gz QQRBTXFYWLDXBD-UHFFFAOYSA-N 0 0 185.223 0.466 10 0 ACAERN C[C@H](CSC[C@@H](C)[NH3+])C(=O)[O-] 85309286 572721291 /nfs/dbraw/zinc/72/12/91/572721291.db2.gz CFDZLSTZSNTNKE-PHDIDXHHSA-N 0 0 177.269 0.788 10 0 ACAERN C[C@@H]1CC[N@H+](/C=C\C(=O)[O-])[C@H]1CO 308099615 572721316 /nfs/dbraw/zinc/72/13/16/572721316.db2.gz BGFWFCGHHTUTAV-RGEPLVOSSA-N 0 0 185.223 0.287 10 0 ACAERN C[C@H]([NH3+])CSC[C@H](C)C(=O)[O-] 85309288 572721375 /nfs/dbraw/zinc/72/13/75/572721375.db2.gz CFDZLSTZSNTNKE-WDSKDSINSA-N 0 0 177.269 0.788 10 0 ACAERN C[C@H](O)C(=O)OCC[C@@H](C)F 307884566 572721450 /nfs/dbraw/zinc/72/14/50/572721450.db2.gz SZYPLBZOIIHKTP-RITPCOANSA-N 0 0 164.176 0.659 10 0 ACAERN C[C@@H](F)CCOC(=O)[C@@H](C)O 307884564 572721412 /nfs/dbraw/zinc/72/14/12/572721412.db2.gz SZYPLBZOIIHKTP-PHDIDXHHSA-N 0 0 164.176 0.659 10 0 ACAERN C[C@H]([NH3+])CS[C@H](C(=O)[O-])C1CC1 85309267 572721510 /nfs/dbraw/zinc/72/15/10/572721510.db2.gz NWXAJBZBNYPEIR-FSPLSTOPSA-N 0 0 189.280 0.930 10 0 ACAERN NC(=S)[C@@H]1CCCN1C(=O)C1CC1 70661760 572721739 /nfs/dbraw/zinc/72/17/39/572721739.db2.gz YQQGKJCZNWAQIC-ZETCQYMHSA-N 0 0 198.291 0.674 10 0 ACAERN C[C@H]1C[C@H]1[NH2+]Cc1cnccn1 54766784 572721745 /nfs/dbraw/zinc/72/17/45/572721745.db2.gz YQZLZPLVTLMKFL-IONNQARKSA-N 0 0 163.224 0.975 10 0 ACAERN C=COCCn1c(C)cc(=O)[nH]c1=O 238445986 572721772 /nfs/dbraw/zinc/72/17/72/572721772.db2.gz JYERIHLNXIKIHS-UHFFFAOYSA-N 0 0 196.206 0.005 10 0 ACAERN C[C@H]1CCC[C@H](n2nnnc2C[NH3+])C1 54745223 572721790 /nfs/dbraw/zinc/72/17/90/572721790.db2.gz GVOCTAZAKDBDHF-YUMQZZPRSA-N 0 0 195.270 0.883 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CCN1CCCC1 236438518 572722294 /nfs/dbraw/zinc/72/22/94/572722294.db2.gz LLJSSTVRTYMXKS-ONEGZZNKSA-N 0 0 198.266 0.313 10 0 ACAERN COC(=O)[C@@H](C)Nc1cc(C)cnn1 234544629 572721936 /nfs/dbraw/zinc/72/19/36/572721936.db2.gz LJBLSNMSOIENTI-SSDOTTSWSA-N 0 0 195.222 0.758 10 0 ACAERN CCO[C@@H](C)c1nc(N)cc(=O)[nH]1 70648481 572721941 /nfs/dbraw/zinc/72/19/41/572721941.db2.gz ARRICNLZRWJREF-YFKPBYRVSA-N 0 0 183.211 0.450 10 0 ACAERN C[C@H]1CCC[C@@H](n2nnnc2C[NH3+])C1 54745225 572721980 /nfs/dbraw/zinc/72/19/80/572721980.db2.gz GVOCTAZAKDBDHF-JGVFFNPUSA-N 0 0 195.270 0.883 10 0 ACAERN COC[C@@H](O)[C@@H](C)CC(=O)OC 308099906 572721988 /nfs/dbraw/zinc/72/19/88/572721988.db2.gz FWCQVIBITAPRQS-NKWVEPMBSA-N 0 0 176.212 0.193 10 0 ACAERN COC[C@H](O)[C@H](C)CC(=O)OC 308099908 572721993 /nfs/dbraw/zinc/72/19/93/572721993.db2.gz FWCQVIBITAPRQS-RQJHMYQMSA-N 0 0 176.212 0.193 10 0 ACAERN C[C@@H]([NH3+])CS[C@@H](C(=O)[O-])C1CC1 85309272 572721997 /nfs/dbraw/zinc/72/19/97/572721997.db2.gz NWXAJBZBNYPEIR-IYSWYEEDSA-N 0 0 189.280 0.930 10 0 ACAERN CC1(n2nnnc2C[NH3+])CCCCC1 54747632 572722010 /nfs/dbraw/zinc/72/20/10/572722010.db2.gz CTZCYTDMPPSHRV-UHFFFAOYSA-N 0 0 195.270 0.811 10 0 ACAERN C[C@@H](CC(=O)[O-])S[C@H](C)C[NH3+] 85300392 572722011 /nfs/dbraw/zinc/72/20/11/572722011.db2.gz VVKSUTIGZDAFPM-NTSWFWBYSA-N 0 0 177.269 0.930 10 0 ACAERN O=C1C=C/C(=C/C=C\CO)O1 307884719 572722014 /nfs/dbraw/zinc/72/20/14/572722014.db2.gz VTZVXEUHOKEBTF-RYIZOSEPSA-N 0 0 152.149 0.532 10 0 ACAERN CC1CCC(n2nnnc2C[NH3+])CC1 54746025 572722050 /nfs/dbraw/zinc/72/20/50/572722050.db2.gz JLWNODBEAXSOFB-UHFFFAOYSA-N 0 0 195.270 0.883 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CC1(O)CCC1 236438112 572722070 /nfs/dbraw/zinc/72/20/70/572722070.db2.gz BQSUEVHAUUSIIG-HNQUOIGGSA-N 0 0 185.223 0.132 10 0 ACAERN CCO[C@H](C)c1nc(C)nc(N)n1 70649546 572722090 /nfs/dbraw/zinc/72/20/90/572722090.db2.gz WICNBYKPXYUQLU-RXMQYKEDSA-N 0 0 182.227 0.860 10 0 ACAERN c1ncc(C[NH2+]C[C@@H]2CCOC2)cn1 54767904 572722181 /nfs/dbraw/zinc/72/21/81/572722181.db2.gz LFKBAICDRMWENB-VIFPVBQESA-N 0 0 193.250 0.603 10 0 ACAERN C[C@H](F)CCOC(=O)[C@@H](C)O 307884562 572722183 /nfs/dbraw/zinc/72/21/83/572722183.db2.gz SZYPLBZOIIHKTP-NTSWFWBYSA-N 0 0 164.176 0.659 10 0 ACAERN COc1cc([C@H]([NH3+])CC(=O)[O-])c[nH]1 308099325 572722250 /nfs/dbraw/zinc/72/22/50/572722250.db2.gz AGCPQFWGPIEPKT-ZCFIWIBFSA-N 0 0 184.195 0.498 10 0 ACAERN CO[C@@H]1CC[C@@H](N2CCCNC2=O)C1 234803182 572722254 /nfs/dbraw/zinc/72/22/54/572722254.db2.gz QFKUKFYVTQXRFK-RKDXNWHRSA-N 0 0 198.266 0.969 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CC1(O)CCCC1 236438127 572723028 /nfs/dbraw/zinc/72/30/28/572723028.db2.gz KBYIKLXMSCRUPK-ONEGZZNKSA-N 0 0 199.250 0.522 10 0 ACAERN C[C@@H](C[NH3+])SCCCC(=O)[O-] 85300308 572722455 /nfs/dbraw/zinc/72/24/55/572722455.db2.gz FKGLHYAVDGHREV-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN C[C@H]([NH3+])CSC/C=C/C(=O)[O-] 85309093 572722463 /nfs/dbraw/zinc/72/24/63/572722463.db2.gz VDHTWOVFKFTMPX-SZKDQXIBSA-N 0 0 175.253 0.708 10 0 ACAERN [NH3+]CC(C(=O)[O-])(C1CC1)C1CC1 236178610 572722470 /nfs/dbraw/zinc/72/24/70/572722470.db2.gz SWYNSFPOMWFWBO-UHFFFAOYSA-N 0 0 169.224 0.836 10 0 ACAERN CC[C@@H](COC)NC(N)=S 70658759 572722593 /nfs/dbraw/zinc/72/25/93/572722593.db2.gz VSWLPVQJBOVLOQ-YFKPBYRVSA-N 0 0 162.258 0.245 10 0 ACAERN CC[C@@H](S[C@H](C)C[NH3+])C(=O)[O-] 85300346 572722594 /nfs/dbraw/zinc/72/25/94/572722594.db2.gz HYOVSVUMOICIRC-PHDIDXHHSA-N 0 0 177.269 0.930 10 0 ACAERN COCCCn1cc(CO)cn1 54723939 572724156 /nfs/dbraw/zinc/72/41/56/572724156.db2.gz GSAFQDKXQHGPMM-UHFFFAOYSA-N 0 0 170.212 0.412 10 0 ACAERN C[C@](O)(CO)[C@H]([NH3+])c1ccsc1 713735858 572722664 /nfs/dbraw/zinc/72/26/64/572722664.db2.gz SYSNJFRUVHLQOJ-SFYZADRCSA-N 0 0 187.264 0.491 10 0 ACAERN CO[C@@H]1C[C@@H](N2CNCC2=O)C1(C)C 234803872 572722677 /nfs/dbraw/zinc/72/26/77/572722677.db2.gz GGLRBGONXAFMRN-HTQZYQBOSA-N 0 0 198.266 0.189 10 0 ACAERN C[C@@H]1C[C@H]1C1=NC(C)(C)C(=O)N1 235321735 572725089 /nfs/dbraw/zinc/72/50/89/572725089.db2.gz XTLDYTODXFSKNQ-PHDIDXHHSA-N 0 0 166.224 0.949 10 0 ACAERN CN1CC[N@@H+](C2CC2)C[C@@H](C(=O)[O-])C1 250380975 572722778 /nfs/dbraw/zinc/72/27/78/572722778.db2.gz MCIUIDZREJPICF-QMMMGPOBSA-N 0 0 198.266 0.097 10 0 ACAERN C[C@H](C1CC1)n1nnnc1C[NH3+] 54746091 572722809 /nfs/dbraw/zinc/72/28/09/572722809.db2.gz RTLAHFMHJGQCCJ-RXMQYKEDSA-N 0 0 167.216 0.103 10 0 ACAERN CC[C@@H](SC[C@H](C)[NH3+])C(=O)[O-] 85309102 572722824 /nfs/dbraw/zinc/72/28/24/572722824.db2.gz BWKJHJCDIUMRKZ-NTSWFWBYSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@H](C[NH3+])SCCCC(=O)[O-] 85300311 572722852 /nfs/dbraw/zinc/72/28/52/572722852.db2.gz FKGLHYAVDGHREV-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN CCOCCOc1ccnc(N)n1 87840929 572725734 /nfs/dbraw/zinc/72/57/34/572725734.db2.gz MGOVMLHRBJONRE-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN C[C@H]1CCCC[C@H]1n1nnnc1C[NH3+] 54745922 572722877 /nfs/dbraw/zinc/72/28/77/572722877.db2.gz KZURGYPTYNOFLG-JGVFFNPUSA-N 0 0 195.270 0.883 10 0 ACAERN C[C@H](C[C@H](O)C(C)(C)O)C(C)(C)O 238451136 572722904 /nfs/dbraw/zinc/72/29/04/572722904.db2.gz FVMCNMKNHLEXPY-SFYZADRCSA-N 0 0 190.283 0.915 10 0 ACAERN C[C@H](C[NH3+])S[C@H](C(=O)[O-])C1CC1 85300647 572722953 /nfs/dbraw/zinc/72/29/53/572722953.db2.gz BAUTVUAMYZCATR-VDTYLAMSSA-N 0 0 189.280 0.930 10 0 ACAERN CC[C@H](COC)NC(N)=S 70658760 572722955 /nfs/dbraw/zinc/72/29/55/572722955.db2.gz VSWLPVQJBOVLOQ-RXMQYKEDSA-N 0 0 162.258 0.245 10 0 ACAERN CC[C@H](SC[C@H](C)[NH3+])C(=O)[O-] 85309101 572722986 /nfs/dbraw/zinc/72/29/86/572722986.db2.gz BWKJHJCDIUMRKZ-WDSKDSINSA-N 0 0 177.269 0.930 10 0 ACAERN CC(C)N(C)C(=O)NCCO 307626033 572723033 /nfs/dbraw/zinc/72/30/33/572723033.db2.gz HFTODISCMDDDCR-UHFFFAOYSA-N 0 0 160.217 0.029 10 0 ACAERN C[C@@](O)(CO)[C@@H]([NH3+])c1ccsc1 713735857 572723036 /nfs/dbraw/zinc/72/30/36/572723036.db2.gz SYSNJFRUVHLQOJ-JGVFFNPUSA-N 0 0 187.264 0.491 10 0 ACAERN NC(=O)N(CC1CC1)C1CC1 70650087 572723054 /nfs/dbraw/zinc/72/30/54/572723054.db2.gz GLRRXKOEYXVDTO-UHFFFAOYSA-N 0 0 154.213 0.940 10 0 ACAERN C[C@H]([NH3+])CSCCCC(=O)[O-] 85309080 572723079 /nfs/dbraw/zinc/72/30/79/572723079.db2.gz DZSRONCPTUPFMQ-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN CC[C@H](S[C@@H](C)C[NH3+])C(=O)[O-] 85300339 572723089 /nfs/dbraw/zinc/72/30/89/572723089.db2.gz HYOVSVUMOICIRC-WDSKDSINSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@@](O)(CO)[C@H]([NH3+])c1ccsc1 713735856 572723090 /nfs/dbraw/zinc/72/30/90/572723090.db2.gz SYSNJFRUVHLQOJ-HTQZYQBOSA-N 0 0 187.264 0.491 10 0 ACAERN COCCCn1cc([C@@H](C)O)cn1 54724179 572723101 /nfs/dbraw/zinc/72/31/01/572723101.db2.gz PVAHXLBOHYFZGM-MRVPVSSYSA-N 0 0 184.239 0.973 10 0 ACAERN CCO[C@@H](C)c1nc(C)nc(N)n1 70649545 572723116 /nfs/dbraw/zinc/72/31/16/572723116.db2.gz WICNBYKPXYUQLU-YFKPBYRVSA-N 0 0 182.227 0.860 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CC1CCOCC1 236438188 572723124 /nfs/dbraw/zinc/72/31/24/572723124.db2.gz UZKVLQXXTGIAIA-OWOJBTEDSA-N 0 0 199.250 0.643 10 0 ACAERN CC(C)[C@H](C)n1nnnc1C[NH3+] 54746004 572723138 /nfs/dbraw/zinc/72/31/38/572723138.db2.gz QIRASQZIYYWZOO-LURJTMIESA-N 0 0 169.232 0.349 10 0 ACAERN O=C([O-])/C=C/C[NH2+]C1CC=CC1 236437839 572723150 /nfs/dbraw/zinc/72/31/50/572723150.db2.gz DKIQIPJZFQRZQL-ZZXKWVIFSA-N 0 0 167.208 0.935 10 0 ACAERN CC[C@@H](C(C)C)n1nnnc1C[NH2+]C 54747350 572723176 /nfs/dbraw/zinc/72/31/76/572723176.db2.gz AEDZNANVEADWHP-QMMMGPOBSA-N 0 0 197.286 1.000 10 0 ACAERN C[C@@H](C[NH3+])S[C@@H](C)CC(=O)[O-] 85300385 572723186 /nfs/dbraw/zinc/72/31/86/572723186.db2.gz VVKSUTIGZDAFPM-WDSKDSINSA-N 0 0 177.269 0.930 10 0 ACAERN C=Cc1ccccc1[C@H]([NH3+])[C@@H](O)CO 713735854 572723190 /nfs/dbraw/zinc/72/31/90/572723190.db2.gz SYMXNGWWXLAOIZ-QWRGUYRKSA-N 0 0 193.246 0.683 10 0 ACAERN C=Cc1ccccc1[C@@H]([NH3+])[C@@H](O)CO 713735855 572723205 /nfs/dbraw/zinc/72/32/05/572723205.db2.gz SYMXNGWWXLAOIZ-WDEREUQCSA-N 0 0 193.246 0.683 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+]Cc1cnccn1 54766781 572723295 /nfs/dbraw/zinc/72/32/95/572723295.db2.gz YQZLZPLVTLMKFL-APPZFPTMSA-N 0 0 163.224 0.975 10 0 ACAERN C=Cc1ccccc1[C@@H]([NH3+])[C@H](O)CO 713735852 572723344 /nfs/dbraw/zinc/72/33/44/572723344.db2.gz SYMXNGWWXLAOIZ-GHMZBOCLSA-N 0 0 193.246 0.683 10 0 ACAERN CC[S@](N)(=O)=N[C@@H](C)[C@H](C)CO 404703930 572723359 /nfs/dbraw/zinc/72/33/59/572723359.db2.gz WXFMEQABHPTLEO-KEHGIVTQSA-N 0 0 194.300 0.365 10 0 ACAERN CC[C@H](S[C@H](C)C[NH3+])C(=O)[O-] 85300344 572723380 /nfs/dbraw/zinc/72/33/80/572723380.db2.gz HYOVSVUMOICIRC-RITPCOANSA-N 0 0 177.269 0.930 10 0 ACAERN Cc1cc(=O)sc(N)n1 238453096 572723382 /nfs/dbraw/zinc/72/33/82/572723382.db2.gz IRZBEIHEYCEXBP-UHFFFAOYSA-N 0 0 142.183 0.224 10 0 ACAERN C[C@@H]1CCC[C@@H](n2nnnc2C[NH3+])C1 54745224 572723392 /nfs/dbraw/zinc/72/33/92/572723392.db2.gz GVOCTAZAKDBDHF-HTQZYQBOSA-N 0 0 195.270 0.883 10 0 ACAERN O=C([O-])[C@H]1CC[C@H](C[NH2+]C2CCC2)O1 236439445 572723410 /nfs/dbraw/zinc/72/34/10/572723410.db2.gz SNUFTBGXCOYODY-RKDXNWHRSA-N 0 0 199.250 0.761 10 0 ACAERN OC1([C@H]2CCCOC2)CC1 54769764 572723511 /nfs/dbraw/zinc/72/35/11/572723511.db2.gz IVCQKWAHKZQFGI-ZETCQYMHSA-N 0 0 142.198 0.938 10 0 ACAERN c1cnc(C[NH2+]C2CCOCC2)cn1 54765823 572723536 /nfs/dbraw/zinc/72/35/36/572723536.db2.gz KLHYVRSIEKTFFL-UHFFFAOYSA-N 0 0 193.250 0.745 10 0 ACAERN C[C@@H]1[C@@H](O)CC[C@@H]1Cc1nnn(C)n1 235324349 572723588 /nfs/dbraw/zinc/72/35/88/572723588.db2.gz FSIUFROYOYRIFN-RNJXMRFFSA-N 0 0 196.254 0.160 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CC[C@H]1CCCO1 236438677 572723597 /nfs/dbraw/zinc/72/35/97/572723597.db2.gz JKZUBSYFBNABCJ-CITMHJQUSA-N 0 0 199.250 0.786 10 0 ACAERN CCCOc1nc(N)nc(OC)n1 87840813 572727144 /nfs/dbraw/zinc/72/71/44/572727144.db2.gz FFUCPKKXUWKDAV-UHFFFAOYSA-N 0 0 184.199 0.251 10 0 ACAERN CO[C@@H]1CCC[C@](O)(CO)C1 234803714 572723667 /nfs/dbraw/zinc/72/36/67/572723667.db2.gz HFNYIFQKGREXNN-HTQZYQBOSA-N 0 0 160.213 0.299 10 0 ACAERN C[C@H](O)[C@@H](CCC(=O)[O-])[NH+](C)C 238457750 572723679 /nfs/dbraw/zinc/72/36/79/572723679.db2.gz QVOLRJSRKFHHPZ-NKWVEPMBSA-N 0 0 175.228 0.162 10 0 ACAERN CCC[NH2+]Cc1nnnn1C1CC1 54745735 572723704 /nfs/dbraw/zinc/72/37/04/572723704.db2.gz JTJIUHALVMGKNT-UHFFFAOYSA-N 0 0 181.243 0.508 10 0 ACAERN Cc1ccn(CCOCCO)n1 70685904 572725764 /nfs/dbraw/zinc/72/57/64/572725764.db2.gz XRYOCSRLZUIOAA-UHFFFAOYSA-N 0 0 170.212 0.200 10 0 ACAERN Cn1nnnc1C(=O)COC(C)(C)C 687929804 572723737 /nfs/dbraw/zinc/72/37/37/572723737.db2.gz IWIICTWVLLSSDK-UHFFFAOYSA-N 0 0 198.226 0.208 10 0 ACAERN C[C@@H]1CCC[C@H](n2nnnc2C[NH3+])C1 54745222 572723759 /nfs/dbraw/zinc/72/37/59/572723759.db2.gz GVOCTAZAKDBDHF-SFYZADRCSA-N 0 0 195.270 0.883 10 0 ACAERN C[C@@H](Nc1nnc(CN)o1)C1CC1 235236561 572727217 /nfs/dbraw/zinc/72/72/17/572727217.db2.gz LSNDSNAKZSTNDL-RXMQYKEDSA-N 0 0 182.227 0.739 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]C[C@@H]1CCOC1 236435502 572723779 /nfs/dbraw/zinc/72/37/79/572723779.db2.gz IWHSBALPRJLFCG-YIZRAAEISA-N 0 0 199.250 0.476 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]C[C@@H]1CCOC1 236438494 572723857 /nfs/dbraw/zinc/72/38/57/572723857.db2.gz IWHSBALPRJLFCG-DJLDLDEBSA-N 0 0 199.250 0.476 10 0 ACAERN C[C@H](O)Cc1ccc(CCO)o1 238451924 572723863 /nfs/dbraw/zinc/72/38/63/572723863.db2.gz KBPCYOFPWYPQJC-ZETCQYMHSA-N 0 0 170.208 0.738 10 0 ACAERN O=C([O-])/C=C/C[NH2+]C1CCOCC1 236437875 572723899 /nfs/dbraw/zinc/72/38/99/572723899.db2.gz UFAKGDSAGAJPNP-OWOJBTEDSA-N 0 0 185.223 0.396 10 0 ACAERN C[C@H]1CCCC[C@@H]1n1nnnc1C[NH3+] 54745919 572723946 /nfs/dbraw/zinc/72/39/46/572723946.db2.gz KZURGYPTYNOFLG-YUMQZZPRSA-N 0 0 195.270 0.883 10 0 ACAERN C[C@H](O)Cc1cccc(C[C@H](C)O)n1 238452122 572723996 /nfs/dbraw/zinc/72/39/96/572723996.db2.gz BHGKJGGCFCKNIT-IUCAKERBSA-N 0 0 195.262 0.928 10 0 ACAERN C[C@H](CC(C)(C)CC(N)=O)C(N)=O 238453143 572724015 /nfs/dbraw/zinc/72/40/15/572724015.db2.gz HEDCATOHNQQSNP-ZCFIWIBFSA-N 0 0 186.255 0.400 10 0 ACAERN C[C@@H]1[C@@H](O)CC[C@@H]1Cc1cn(C)nn1 235324304 572724149 /nfs/dbraw/zinc/72/41/49/572724149.db2.gz LOJXMYYZFHCJHU-XKSSXDPKSA-N 0 0 195.266 0.765 10 0 ACAERN C[C@H](O)C[C@H]1CC[C@@H]([C@@H](C)CO)O1 238450812 572724151 /nfs/dbraw/zinc/72/41/51/572724151.db2.gz VTSWCZPMQRWPEL-QEYWKRMJSA-N 0 0 188.267 0.933 10 0 ACAERN C[C@H]1C[C@@H]1[NH2+]Cc1cnccn1 54766782 572724164 /nfs/dbraw/zinc/72/41/64/572724164.db2.gz YQZLZPLVTLMKFL-CBAPKCEASA-N 0 0 163.224 0.975 10 0 ACAERN CC(C)(C)CCOC[C@H]([NH3+])C(=O)[O-] 85318958 572724166 /nfs/dbraw/zinc/72/41/66/572724166.db2.gz ILNPTADJMGWRKT-ZETCQYMHSA-N 0 0 189.255 0.851 10 0 ACAERN C[C@@H]1CCCC[C@H]1n1nnnc1C[NH3+] 54745921 572724204 /nfs/dbraw/zinc/72/42/04/572724204.db2.gz KZURGYPTYNOFLG-HTQZYQBOSA-N 0 0 195.270 0.883 10 0 ACAERN OCc1cnn(CC2CCOCC2)c1 54724098 572724212 /nfs/dbraw/zinc/72/42/12/572724212.db2.gz HAYDRBJPKRYUSA-UHFFFAOYSA-N 0 0 196.250 0.802 10 0 ACAERN C[C@@H]1C[C@H]1[NH2+]Cc1cnccn1 54766783 572724218 /nfs/dbraw/zinc/72/42/18/572724218.db2.gz YQZLZPLVTLMKFL-VXNVDRBHSA-N 0 0 163.224 0.975 10 0 ACAERN C[C@@H]1CCCC[C@@H]1n1nnnc1C[NH3+] 54745917 572724308 /nfs/dbraw/zinc/72/43/08/572724308.db2.gz KZURGYPTYNOFLG-SFYZADRCSA-N 0 0 195.270 0.883 10 0 ACAERN CC(C)(C)CCOC[C@@H]([NH3+])C(=O)[O-] 85318959 572724392 /nfs/dbraw/zinc/72/43/92/572724392.db2.gz ILNPTADJMGWRKT-SSDOTTSWSA-N 0 0 189.255 0.851 10 0 ACAERN CC[C@H](COC)[NH2+]C/C=C\C(=O)[O-] 308105346 572724420 /nfs/dbraw/zinc/72/44/20/572724420.db2.gz JIUVUWOYWSCDPA-PULIVWKDSA-N 0 0 187.239 0.642 10 0 ACAERN CC[C@@H](O)Cn1ccc(C)n1 70685834 572724426 /nfs/dbraw/zinc/72/44/26/572724426.db2.gz RYTKUMPCRISYLW-MRVPVSSYSA-N 0 0 154.213 0.962 10 0 ACAERN OC1([C@@H]2CCCOC2)CC1 54769766 572724468 /nfs/dbraw/zinc/72/44/68/572724468.db2.gz IVCQKWAHKZQFGI-SSDOTTSWSA-N 0 0 142.198 0.938 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CCOCC1CC1 236438617 572724490 /nfs/dbraw/zinc/72/44/90/572724490.db2.gz OUQDQOVIZAJYAX-OWOJBTEDSA-N 0 0 199.250 0.643 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]CC1(O)CCC1 236437879 572724509 /nfs/dbraw/zinc/72/45/09/572724509.db2.gz MDBQTAFPVIUIKB-HTQZYQBOSA-N 0 0 199.250 0.354 10 0 ACAERN CCCCOc1nc(N)nc(OC)n1 87841937 572727156 /nfs/dbraw/zinc/72/71/56/572727156.db2.gz OINXEDHPURHAFN-UHFFFAOYSA-N 0 0 198.226 0.641 10 0 ACAERN C[C@@H]1C[C@H]1C1=NCC(=O)N1 235321771 572724531 /nfs/dbraw/zinc/72/45/31/572724531.db2.gz RIEBIVAMPGZPLY-RFZPGFLSSA-N 0 0 138.170 0.171 10 0 ACAERN Cc1ccn(C[C@H](O)C2CC2)n1 70686124 572724555 /nfs/dbraw/zinc/72/45/55/572724555.db2.gz QJAISDJYTGPZBZ-VIFPVBQESA-N 0 0 166.224 0.962 10 0 ACAERN CCNC(=O)CCn1nccc1C 70688223 572724624 /nfs/dbraw/zinc/72/46/24/572724624.db2.gz RKPAHIFJAMPAIN-UHFFFAOYSA-N 0 0 181.239 0.718 10 0 ACAERN O=C([O-])/C=C/C[NH2+][C@H]1CCOC1 236440285 572725841 /nfs/dbraw/zinc/72/58/41/572725841.db2.gz YVIBFNURTNQSTB-HIXXPVPXSA-N 0 0 171.196 0.006 10 0 ACAERN CCc1c(N)ncnc1OCCCO 87841731 572727886 /nfs/dbraw/zinc/72/78/86/572727886.db2.gz KGISAQJLNGPKOQ-UHFFFAOYSA-N 0 0 197.238 0.382 10 0 ACAERN C[C@@H]([NH3+])CCSCCC(=O)[O-] 85316466 572724672 /nfs/dbraw/zinc/72/46/72/572724672.db2.gz HXWSWMKNCFJPFK-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN C[C@H](O)[C@@H](C)OC(=O)C(F)(F)F 238456229 572724690 /nfs/dbraw/zinc/72/46/90/572724690.db2.gz RKPQDLPLTBWVJD-IUYQGCFVSA-N 0 0 186.129 0.861 10 0 ACAERN CCOC[C@H](CCCCF)NN 308105625 572724717 /nfs/dbraw/zinc/72/47/17/572724717.db2.gz HRJLZQOHXUXLRN-QMMMGPOBSA-N 0 0 178.251 0.995 10 0 ACAERN COCC(=O)[C@H](C)CC(=O)OC 308105607 572724731 /nfs/dbraw/zinc/72/47/31/572724731.db2.gz HQXAMLSIHNNJRN-ZCFIWIBFSA-N 0 0 174.196 0.401 10 0 ACAERN Cc1ccn(CC[C@@H](C)O)n1 70686181 572724736 /nfs/dbraw/zinc/72/47/36/572724736.db2.gz JLGJJFDZHBZCKT-MRVPVSSYSA-N 0 0 154.213 0.962 10 0 ACAERN C[C@H]([NH3+])CCSCCC(=O)[O-] 85316465 572724747 /nfs/dbraw/zinc/72/47/47/572724747.db2.gz HXWSWMKNCFJPFK-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN CCCOC(=O)[C@H](N)CC(F)F 308105610 572724788 /nfs/dbraw/zinc/72/47/88/572724788.db2.gz HQZQYEQCYLZACA-RXMQYKEDSA-N 0 0 181.182 0.922 10 0 ACAERN CO[C@H](C)CNc1ccc(=O)n(C)c1 307627179 572724802 /nfs/dbraw/zinc/72/48/02/572724802.db2.gz ITRVYVTUEKAWQC-MRVPVSSYSA-N 0 0 196.250 0.832 10 0 ACAERN COCCn1cc([C@H](C)O)cn1 54724240 572724803 /nfs/dbraw/zinc/72/48/03/572724803.db2.gz ICWILYZTQFELAX-ZETCQYMHSA-N 0 0 170.212 0.583 10 0 ACAERN CC[C@@H](COC)[NH2+]C/C=C\C(=O)[O-] 308105344 572724812 /nfs/dbraw/zinc/72/48/12/572724812.db2.gz JIUVUWOYWSCDPA-LGYSABEFSA-N 0 0 187.239 0.642 10 0 ACAERN CC(C)[C@@H](C)n1nnnc1C[NH3+] 54746002 572724829 /nfs/dbraw/zinc/72/48/29/572724829.db2.gz QIRASQZIYYWZOO-ZCFIWIBFSA-N 0 0 169.232 0.349 10 0 ACAERN C/C=C\CNCc1ncon1 307885219 572724896 /nfs/dbraw/zinc/72/48/96/572724896.db2.gz WPSHBBPZZVQLDI-IHWYPQMZSA-N 0 0 153.185 0.735 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CC[C@H]1CCOC1 236438689 572724900 /nfs/dbraw/zinc/72/49/00/572724900.db2.gz CXXBMCPADGXHAT-VWCDRPFISA-N 0 0 199.250 0.643 10 0 ACAERN C[C@H](CC(N)=O)CC(C)(C)C(N)=O 238456033 572724927 /nfs/dbraw/zinc/72/49/27/572724927.db2.gz OZRVQZJBQVRKGV-ZCFIWIBFSA-N 0 0 186.255 0.400 10 0 ACAERN Cc1ccn(CCS(C)(=O)=O)n1 70687705 572724928 /nfs/dbraw/zinc/72/49/28/572724928.db2.gz JCAKTIYENSXOAT-UHFFFAOYSA-N 0 0 188.252 0.236 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CC[C@@H]1CCOC1 236438667 572724965 /nfs/dbraw/zinc/72/49/65/572724965.db2.gz CXXBMCPADGXHAT-GPYPMJJRSA-N 0 0 199.250 0.643 10 0 ACAERN CC(=O)O[C@H](C)C/C=C/CO 238453932 572724969 /nfs/dbraw/zinc/72/49/69/572724969.db2.gz BZSVWARIACHSHF-KGGZQZJCSA-N 0 0 158.197 0.877 10 0 ACAERN CC(=O)OC/C=C/C[C@H](C)O 238451557 572725100 /nfs/dbraw/zinc/72/51/00/572725100.db2.gz DOXFDZOPKDZMRH-SDLBARTOSA-N 0 0 158.197 0.877 10 0 ACAERN CC(=O)CC(=O)O[C@@H](C)C(C)=O 238455675 572725138 /nfs/dbraw/zinc/72/51/38/572725138.db2.gz HSCMCYVAEQLKKC-ZETCQYMHSA-N 0 0 172.180 0.486 10 0 ACAERN Cc1ccn(C[C@@H](C)O)n1 70685919 572725149 /nfs/dbraw/zinc/72/51/49/572725149.db2.gz ZBMUXRAVNURXGY-SSDOTTSWSA-N 0 0 140.186 0.572 10 0 ACAERN C[C@H](CC(C)(C)O)OCCO 238453541 572725153 /nfs/dbraw/zinc/72/51/53/572725153.db2.gz WFRNWBJZESQOSM-SSDOTTSWSA-N 0 0 162.229 0.545 10 0 ACAERN Cc1ccnn1Cc1nnc(C)n1C 70688432 572725161 /nfs/dbraw/zinc/72/51/61/572725161.db2.gz PLICLGCEFUAIJD-UHFFFAOYSA-N 0 0 191.238 0.677 10 0 ACAERN C[C@@H]([NH3+])CCS[C@H](C)C(=O)[O-] 85316436 572725265 /nfs/dbraw/zinc/72/52/65/572725265.db2.gz VDVCVXQFOFAEEW-PHDIDXHHSA-N 0 0 177.269 0.930 10 0 ACAERN C/C=C\Cn1cc(N)c(C(N)=O)n1 308100446 572725274 /nfs/dbraw/zinc/72/52/74/572725274.db2.gz DJJDUPOXYDDMCN-IHWYPQMZSA-N 0 0 180.211 0.140 10 0 ACAERN COCCOCCn1nccc1C 70688415 572725296 /nfs/dbraw/zinc/72/52/96/572725296.db2.gz NSGQYGWQVFYKMN-UHFFFAOYSA-N 0 0 184.239 0.855 10 0 ACAERN [NH3+]CCCS[C@@H](C(=O)[O-])C1CC1 85314541 572725335 /nfs/dbraw/zinc/72/53/35/572725335.db2.gz FUAXLZMOWSZNDX-SSDOTTSWSA-N 0 0 189.280 0.932 10 0 ACAERN C[C@H](O)N(CCO)c1ccccc1 238453366 572725356 /nfs/dbraw/zinc/72/53/56/572725356.db2.gz KRRNFCHSRJBHBY-VIFPVBQESA-N 0 0 181.235 0.824 10 0 ACAERN CCOCCOc1ncnc(N)c1C 87840932 572725390 /nfs/dbraw/zinc/72/53/90/572725390.db2.gz HBPFUMHBTDFVTJ-UHFFFAOYSA-N 0 0 197.238 0.783 10 0 ACAERN COC[C@@H](C)N(C)c1cc(N)ncn1 87822012 572725690 /nfs/dbraw/zinc/72/56/90/572725690.db2.gz TZTWNYWXPBYDNC-SSDOTTSWSA-N 0 0 196.254 0.530 10 0 ACAERN COC1CC(O)(c2cnn(C)c2)C1 234805707 572725883 /nfs/dbraw/zinc/72/58/83/572725883.db2.gz OYFZBIHNTZUYJQ-UHFFFAOYSA-N 0 0 182.223 0.417 10 0 ACAERN Cc1[nH]c(C)c([C@@H]([NH3+])C(=O)[O-])c1CO 713737910 572725414 /nfs/dbraw/zinc/72/54/14/572725414.db2.gz APLSWPGWIJAMSE-MRVPVSSYSA-N 0 0 198.222 0.208 10 0 ACAERN CSC1(CN2C(=O)C=CC2=O)CC1 235232874 572725421 /nfs/dbraw/zinc/72/54/21/572725421.db2.gz PYFSJLISBMPCPP-UHFFFAOYSA-N 0 0 197.259 0.807 10 0 ACAERN CCNc1nc(OC)nc(OCC)n1 87840787 572725422 /nfs/dbraw/zinc/72/54/22/572725422.db2.gz QKFMKWLBRPUALP-UHFFFAOYSA-N 0 0 198.226 0.711 10 0 ACAERN CC[C@@H](SCCC[NH3+])C(=O)[O-] 85314498 572725425 /nfs/dbraw/zinc/72/54/25/572725425.db2.gz IAEBOUZAIPISTQ-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN CNC(=O)CCn1nccc1C 70688257 572725428 /nfs/dbraw/zinc/72/54/28/572725428.db2.gz MARPGCOUKZXXGY-UHFFFAOYSA-N 0 0 167.212 0.328 10 0 ACAERN COCCOc1nc(C)nc(N)c1C 87841137 572725438 /nfs/dbraw/zinc/72/54/38/572725438.db2.gz RXZJDQLBXQPSKG-UHFFFAOYSA-N 0 0 197.238 0.701 10 0 ACAERN COCc1n[nH]cc1N 116519227 572725458 /nfs/dbraw/zinc/72/54/58/572725458.db2.gz UUMVFFROKJFZGY-UHFFFAOYSA-N 0 0 127.147 0.138 10 0 ACAERN C[Si](C)(C)c1cn(CCCO)nn1 238453991 572725459 /nfs/dbraw/zinc/72/54/59/572725459.db2.gz DNEGZIBGRJVPNI-UHFFFAOYSA-N 0 0 199.330 0.206 10 0 ACAERN CCNC(=O)[C@@H](C)n1ccc(C)n1 70687754 572725476 /nfs/dbraw/zinc/72/54/76/572725476.db2.gz WYMLGMGOPAOWIL-MRVPVSSYSA-N 0 0 181.239 0.889 10 0 ACAERN CCOCCOc1ccnc(NC)n1 87840956 572725484 /nfs/dbraw/zinc/72/54/84/572725484.db2.gz NJJHHWQIFTTXIA-UHFFFAOYSA-N 0 0 197.238 0.934 10 0 ACAERN C[C@H](OC(=O)C(N)=O)c1ccccc1 238455554 572725490 /nfs/dbraw/zinc/72/54/90/572725490.db2.gz NBYYQNKSZZAUOL-ZETCQYMHSA-N 0 0 193.202 0.776 10 0 ACAERN CCOC(=N)C(=O)C(=O)OCC 307885040 572725525 /nfs/dbraw/zinc/72/55/25/572725525.db2.gz RIMCRPNALFENIF-UHFFFAOYSA-N 0 0 173.168 0.132 10 0 ACAERN CCCNc1cncc(OCCO)n1 87841543 572725543 /nfs/dbraw/zinc/72/55/43/572725543.db2.gz XDLSWDITKIMQGK-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN CCOCCNc1cncc(NC)n1 87819364 572725626 /nfs/dbraw/zinc/72/56/26/572725626.db2.gz IKHRJRZFDOATGT-UHFFFAOYSA-N 0 0 196.254 0.967 10 0 ACAERN CCOCCNc1ncnc(N)c1C 87819346 572725721 /nfs/dbraw/zinc/72/57/21/572725721.db2.gz LBEREEWWHRWSNU-UHFFFAOYSA-N 0 0 196.254 0.816 10 0 ACAERN CO[C@@H]1CCC[C@]2(C1)NCCNC2=O 234806425 572725811 /nfs/dbraw/zinc/72/58/11/572725811.db2.gz JDDDLDBTUHJMLT-PSASIEDQSA-N 0 0 198.266 0.034 10 0 ACAERN Cc1cnc(N)nc1OCCCO 87841757 572725864 /nfs/dbraw/zinc/72/58/64/572725864.db2.gz NGAGEXDGRBYHSW-UHFFFAOYSA-N 0 0 183.211 0.128 10 0 ACAERN CNc1cncc(OCCCO)n1 87841720 572725877 /nfs/dbraw/zinc/72/58/77/572725877.db2.gz KSUXKCQZQWBCDT-UHFFFAOYSA-N 0 0 183.211 0.280 10 0 ACAERN C[C@H]([NH3+])CCS[C@@H](C)C(=O)[O-] 85316433 572725897 /nfs/dbraw/zinc/72/58/97/572725897.db2.gz VDVCVXQFOFAEEW-WDSKDSINSA-N 0 0 177.269 0.930 10 0 ACAERN CCN1C[C@H]([NH3+])C[C@H](CC(=O)[O-])C1 250389616 572725901 /nfs/dbraw/zinc/72/59/01/572725901.db2.gz XXSHCKLOHCLEEP-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN Cc1ccnn1CC[C@@H](C)O 70686260 572725925 /nfs/dbraw/zinc/72/59/25/572725925.db2.gz VRLPIHAVBDAYAG-MRVPVSSYSA-N 0 0 154.213 0.962 10 0 ACAERN CCNc1nc(C)cc(OCCO)n1 87841569 572725926 /nfs/dbraw/zinc/72/59/26/572725926.db2.gz KEPIPMLHLNOABU-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN Cc1c(N)ncnc1OCCCO 87841742 572725953 /nfs/dbraw/zinc/72/59/53/572725953.db2.gz CRDFEZRHICHHST-UHFFFAOYSA-N 0 0 183.211 0.128 10 0 ACAERN CCCC[C@H](C[NH3+])S(=O)(=O)[O-] 117634597 572725978 /nfs/dbraw/zinc/72/59/78/572725978.db2.gz JHIKHFGYRJMWQN-ZCFIWIBFSA-N 0 0 181.257 0.392 10 0 ACAERN [NH3+]CCCS[C@H](C(=O)[O-])C1CC1 85314540 572725986 /nfs/dbraw/zinc/72/59/86/572725986.db2.gz FUAXLZMOWSZNDX-ZETCQYMHSA-N 0 0 189.280 0.932 10 0 ACAERN Cc1ccnn1C[C@H](C)C(N)=O 70688218 572725991 /nfs/dbraw/zinc/72/59/91/572725991.db2.gz FUNSFTCICFTLTL-LURJTMIESA-N 0 0 167.212 0.313 10 0 ACAERN Cc1ccnn1CCCCO 70685943 572726012 /nfs/dbraw/zinc/72/60/12/572726012.db2.gz DGCYSOJMLKKFGM-UHFFFAOYSA-N 0 0 154.213 0.964 10 0 ACAERN CC(C)c1c(N)ncnc1OCCO 87841615 572726045 /nfs/dbraw/zinc/72/60/45/572726045.db2.gz GMLHFZRQPPARCS-UHFFFAOYSA-N 0 0 197.238 0.553 10 0 ACAERN COc1nc(N)nc(OCC2CC2)n1 87841621 572726072 /nfs/dbraw/zinc/72/60/72/572726072.db2.gz GPDXDKQUPXUGNM-UHFFFAOYSA-N 0 0 196.210 0.251 10 0 ACAERN CC[C@H](O)Cn1ccc(C)n1 70685832 572726074 /nfs/dbraw/zinc/72/60/74/572726074.db2.gz RYTKUMPCRISYLW-QMMMGPOBSA-N 0 0 154.213 0.962 10 0 ACAERN CCNc1cc(OCCO)ncn1 87841549 572726119 /nfs/dbraw/zinc/72/61/19/572726119.db2.gz XWDCHPRTZWJUFP-UHFFFAOYSA-N 0 0 183.211 0.280 10 0 ACAERN C[C@H]([NH3+])CCS[C@H](C)C(=O)[O-] 85316435 572726125 /nfs/dbraw/zinc/72/61/25/572726125.db2.gz VDVCVXQFOFAEEW-NTSWFWBYSA-N 0 0 177.269 0.930 10 0 ACAERN CCCOc1nc(NC)nc(OC)n1 87840827 572726137 /nfs/dbraw/zinc/72/61/37/572726137.db2.gz CMSGCKLEVUTDJE-UHFFFAOYSA-N 0 0 198.226 0.711 10 0 ACAERN COCCc1nc(C)cc(CO)n1 54830369 572726146 /nfs/dbraw/zinc/72/61/46/572726146.db2.gz NKRQAOVKWGCODK-UHFFFAOYSA-N 0 0 182.223 0.466 10 0 ACAERN C/C=C\CC[NH2+][C@H](COC)C(=O)[O-] 308105473 572726154 /nfs/dbraw/zinc/72/61/54/572726154.db2.gz KHNROYCTZPMSKU-TUUFMJSCSA-N 0 0 187.239 0.642 10 0 ACAERN C[C@H](O)[C@@H](CCO)CCCO 238457905 572726181 /nfs/dbraw/zinc/72/61/81/572726181.db2.gz AFIVIDMBCZXTLG-JGVFFNPUSA-N 0 0 162.229 0.138 10 0 ACAERN C[C@H](O)[C@@H](CO)[C@@H](O)c1ccccc1 238458238 572726218 /nfs/dbraw/zinc/72/62/18/572726218.db2.gz RYGZDLVWHTYIQC-GDPRMGEGSA-N 0 0 196.246 0.709 10 0 ACAERN CCOc1nc(N)nc(OC(C)C)n1 87840895 572726220 /nfs/dbraw/zinc/72/62/20/572726220.db2.gz CQRPFCBSAYOGOS-UHFFFAOYSA-N 0 0 198.226 0.640 10 0 ACAERN CCCc1ncc(CO)cn1 54857030 572726232 /nfs/dbraw/zinc/72/62/32/572726232.db2.gz OBNCYCGZVPBYHU-UHFFFAOYSA-N 0 0 152.197 0.921 10 0 ACAERN C[C@H](CCO)C[NH2+]C/C=C\C(=O)[O-] 308104704 572726277 /nfs/dbraw/zinc/72/62/77/572726277.db2.gz JYUCJLFXXVWRSS-YAJNLLPGSA-N 0 0 187.239 0.235 10 0 ACAERN COCC(=O)[C@@H](C)CC(=O)OC 308105602 572726279 /nfs/dbraw/zinc/72/62/79/572726279.db2.gz HQXAMLSIHNNJRN-LURJTMIESA-N 0 0 174.196 0.401 10 0 ACAERN CC(=O)O[C@@H](C)[C@@](C)(O)C(C)=O 238458275 572726306 /nfs/dbraw/zinc/72/63/06/572726306.db2.gz FUENVJPFFNDWHF-XPUUQOCRSA-N 0 0 174.196 0.278 10 0 ACAERN C[C@H](SCC[C@@H](C)[NH3+])C(=O)[O-] 85316434 572726326 /nfs/dbraw/zinc/72/63/26/572726326.db2.gz VDVCVXQFOFAEEW-RITPCOANSA-N 0 0 177.269 0.930 10 0 ACAERN CC/C(=C\C[NH2+]CCCO)C(=O)[O-] 308105446 572726332 /nfs/dbraw/zinc/72/63/32/572726332.db2.gz KBCAGXDAFPDAAI-XBXARRHUSA-N 0 0 187.239 0.379 10 0 ACAERN CC[C@H](SCCC[NH3+])C(=O)[O-] 85314497 572726333 /nfs/dbraw/zinc/72/63/33/572726333.db2.gz IAEBOUZAIPISTQ-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN CCN(CCO)c1nc(N)ncc1C 87820032 572726334 /nfs/dbraw/zinc/72/63/34/572726334.db2.gz PMXQUTBVCGVQOU-UHFFFAOYSA-N 0 0 196.254 0.186 10 0 ACAERN CNc1cncc(OCCOC)n1 87841120 572726345 /nfs/dbraw/zinc/72/63/45/572726345.db2.gz RZSCVJSAYTZMEI-UHFFFAOYSA-N 0 0 183.211 0.544 10 0 ACAERN CNC(=O)N/C=C/C1CC1 218978664 572726351 /nfs/dbraw/zinc/72/63/51/572726351.db2.gz CQXMULXFRVZZFH-SNAWJCMRSA-N 0 0 140.186 0.839 10 0 ACAERN CCOCCNc1cc(N)nc(N)n1 87819359 572726382 /nfs/dbraw/zinc/72/63/82/572726382.db2.gz ZPZOAVFMYPTJAV-UHFFFAOYSA-N 0 0 197.242 0.089 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@@H](C)CO 308104354 572726391 /nfs/dbraw/zinc/72/63/91/572726391.db2.gz JDWUTSCBZFRLPP-GBSWACPJSA-N 0 0 187.239 0.280 10 0 ACAERN COCCOc1nc(N)ncc1F 87841153 572726393 /nfs/dbraw/zinc/72/63/93/572726393.db2.gz DRSPLMBGXMODDT-UHFFFAOYSA-N 0 0 187.174 0.223 10 0 ACAERN O=C([O-])[C@]1(COCC2CC2)CCC[NH2+]1 236441738 572726395 /nfs/dbraw/zinc/72/63/95/572726395.db2.gz TTZXAPUVCYFPCS-SNVBAGLBSA-N 0 0 199.250 0.620 10 0 ACAERN CCCOC(=O)[C@@H](N)CC(F)F 308105611 572726397 /nfs/dbraw/zinc/72/63/97/572726397.db2.gz HQZQYEQCYLZACA-YFKPBYRVSA-N 0 0 181.182 0.922 10 0 ACAERN COCCOc1ncnc(N)c1C 87841136 572726407 /nfs/dbraw/zinc/72/64/07/572726407.db2.gz LHFMXDSGBROICZ-UHFFFAOYSA-N 0 0 183.211 0.392 10 0 ACAERN COC1CC(O)(c2cncnc2)C1 234805649 572726432 /nfs/dbraw/zinc/72/64/32/572726432.db2.gz FXZRYSDDZXYQMB-UHFFFAOYSA-N 0 0 180.207 0.473 10 0 ACAERN COc1ccc([C@@H]([NH3+])CC(=O)[O-])o1 308105481 572726467 /nfs/dbraw/zinc/72/64/67/572726467.db2.gz KZBQBEQYLPTAFM-YFKPBYRVSA-N 0 0 185.179 0.763 10 0 ACAERN C[C@@H]1N=C([C@@H]2C[C@H]2C)NC1=O 235321807 572726484 /nfs/dbraw/zinc/72/64/84/572726484.db2.gz BGXHNRUXYCZFPM-NGJCXOISSA-N 0 0 152.197 0.559 10 0 ACAERN CCOCCNc1ccnc(NC)n1 87819395 572726526 /nfs/dbraw/zinc/72/65/26/572726526.db2.gz IBPSOFPYTMUGCR-UHFFFAOYSA-N 0 0 196.254 0.967 10 0 ACAERN CC(C)OCCOc1cc(N)ncn1 87841353 572726581 /nfs/dbraw/zinc/72/65/81/572726581.db2.gz DORVPHWFLKUEQY-UHFFFAOYSA-N 0 0 197.238 0.863 10 0 ACAERN CCc1c(NC)ncnc1OCCO 87841580 572726587 /nfs/dbraw/zinc/72/65/87/572726587.db2.gz JDFKCCFHYDRZST-UHFFFAOYSA-N 0 0 197.238 0.452 10 0 ACAERN C/C=C\c1nnc(CN)o1 714539369 572726588 /nfs/dbraw/zinc/72/65/88/572726588.db2.gz HKIODRIUQGPLJQ-IHWYPQMZSA-N 0 0 139.158 0.561 10 0 ACAERN COCCn1nccc1C 70688241 572726638 /nfs/dbraw/zinc/72/66/38/572726638.db2.gz ICIFMMPZMZEPTB-UHFFFAOYSA-N 0 0 140.186 0.838 10 0 ACAERN CCOC[C@H](C)Nc1cc(N)ncn1 87824951 572726644 /nfs/dbraw/zinc/72/66/44/572726644.db2.gz ITJDHNKRATXRLM-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN Cc1ccn(CCCCO)n1 70685848 572726645 /nfs/dbraw/zinc/72/66/45/572726645.db2.gz SPYXUILNHXWDGO-UHFFFAOYSA-N 0 0 154.213 0.964 10 0 ACAERN C/C=C\CC[NH2+][C@@H](COC)C(=O)[O-] 308105474 572726651 /nfs/dbraw/zinc/72/66/51/572726651.db2.gz KHNROYCTZPMSKU-VEMNSZJBSA-N 0 0 187.239 0.642 10 0 ACAERN CC(C)COCc1cnc(NN)cn1 231340794 572726652 /nfs/dbraw/zinc/72/66/52/572726652.db2.gz LRQRWQPIFNZGAS-UHFFFAOYSA-N 0 0 196.254 0.935 10 0 ACAERN COc1ccc([C@H]([NH3+])CC(=O)[O-])o1 308105480 572726660 /nfs/dbraw/zinc/72/66/60/572726660.db2.gz KZBQBEQYLPTAFM-RXMQYKEDSA-N 0 0 185.179 0.763 10 0 ACAERN CCOCCOc1cc(N)nc(C)n1 87840940 572726702 /nfs/dbraw/zinc/72/67/02/572726702.db2.gz LUDOQMBLHBOSOB-UHFFFAOYSA-N 0 0 197.238 0.783 10 0 ACAERN CO[C@@H]1CCC[C@]2(C1)OC(N)=NC2=O 234806822 572726740 /nfs/dbraw/zinc/72/67/40/572726740.db2.gz XDAHGSCEAVMADL-HZGVNTEJSA-N 0 0 198.222 0.186 10 0 ACAERN COCCN(C)c1nc(N)ncc1C 87821659 572726760 /nfs/dbraw/zinc/72/67/60/572726760.db2.gz PPYATLSLHPMIPO-UHFFFAOYSA-N 0 0 196.254 0.450 10 0 ACAERN O=C([O-])/C=C/NCCC[NH+]1CCCC1 236442500 572726783 /nfs/dbraw/zinc/72/67/83/572726783.db2.gz SNUFLPNMBAULNI-GQCTYLIASA-N 0 0 198.266 0.660 10 0 ACAERN C[C@H](O)C[C@@H](C)[NH2+]C/C=C\C(=O)[O-] 308104739 572726787 /nfs/dbraw/zinc/72/67/87/572726787.db2.gz KLKGOMMDFNJQOK-WLFSLNMXSA-N 0 0 187.239 0.376 10 0 ACAERN Cc1ccn(CC[C@H](C)O)n1 70686183 572726791 /nfs/dbraw/zinc/72/67/91/572726791.db2.gz JLGJJFDZHBZCKT-QMMMGPOBSA-N 0 0 154.213 0.962 10 0 ACAERN CC[C@@H](C)Oc1nc(N)nc(OC)n1 87842060 572726802 /nfs/dbraw/zinc/72/68/02/572726802.db2.gz IEOLWLQOZKSXIX-RXMQYKEDSA-N 0 0 198.226 0.640 10 0 ACAERN Cc1ccnn1CC[C@H](C)O 70686262 572726824 /nfs/dbraw/zinc/72/68/24/572726824.db2.gz VRLPIHAVBDAYAG-QMMMGPOBSA-N 0 0 154.213 0.962 10 0 ACAERN CCNc1cccc(OCCO)n1 87841557 572726879 /nfs/dbraw/zinc/72/68/79/572726879.db2.gz MYQLVLPXAIWDEN-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN CCN(CCO)c1cncc(NC)n1 87820022 572726893 /nfs/dbraw/zinc/72/68/93/572726893.db2.gz MJILIKHKUOXJTR-UHFFFAOYSA-N 0 0 196.254 0.337 10 0 ACAERN C[C@@H](C[NH3+])CSC/C=C/C(=O)[O-] 85319555 572726900 /nfs/dbraw/zinc/72/69/00/572726900.db2.gz KUIGWCDXVZFNHU-AIYRYJHASA-N 0 0 189.280 0.955 10 0 ACAERN C[C@@H](C[NH3+])CSCCC(=O)[O-] 85319553 572726910 /nfs/dbraw/zinc/72/69/10/572726910.db2.gz FVFUXGKWTQJZNR-LURJTMIESA-N 0 0 177.269 0.789 10 0 ACAERN O=C([O-])/C=C/C[NH2+][C@H]1CCSC1 236440322 572726911 /nfs/dbraw/zinc/72/69/11/572726911.db2.gz OSSRLCYPOMXFRJ-HIXXPVPXSA-N 0 0 187.264 0.722 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@H](C)CO 308104355 572726930 /nfs/dbraw/zinc/72/69/30/572726930.db2.gz JDWUTSCBZFRLPP-ILFIBXKGSA-N 0 0 187.239 0.280 10 0 ACAERN CCCCCOCC(=O)NC 307887894 572726949 /nfs/dbraw/zinc/72/69/49/572726949.db2.gz WNIJQAJEBVNFAW-UHFFFAOYSA-N 0 0 159.229 0.939 10 0 ACAERN CCOC[C@@H](C)Nc1ccnc(N)n1 87825064 572726955 /nfs/dbraw/zinc/72/69/55/572726955.db2.gz GOZAUIAEZIUYFH-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN COC(CNC(=S)SC)OC 38220912 572726962 /nfs/dbraw/zinc/72/69/62/572726962.db2.gz SFKZZPIYNUISOH-UHFFFAOYSA-N 0 0 195.309 0.843 10 0 ACAERN CNc1cc(OCCOC)nc(N)n1 87841158 572726985 /nfs/dbraw/zinc/72/69/85/572726985.db2.gz KWWSLCIVQGUEOR-UHFFFAOYSA-N 0 0 198.226 0.126 10 0 ACAERN COC(=O)[C@H](C)[C@@H](C)NO 234543438 572727003 /nfs/dbraw/zinc/72/70/03/572727003.db2.gz HVBNLOKYNXLHEB-RFZPGFLSSA-N 0 0 147.174 0.163 10 0 ACAERN Cc1ccn(C[C@@H](O)C2CC2)n1 70686125 572727013 /nfs/dbraw/zinc/72/70/13/572727013.db2.gz QJAISDJYTGPZBZ-SECBINFHSA-N 0 0 166.224 0.962 10 0 ACAERN CSCc1ncc(CO)cn1 54857078 572727042 /nfs/dbraw/zinc/72/70/42/572727042.db2.gz TZFXNXZJENMYTH-UHFFFAOYSA-N 0 0 170.237 0.832 10 0 ACAERN C[C@@H](CO)CN(C)C(=O)c1ccoc1 688701545 572727045 /nfs/dbraw/zinc/72/70/45/572727045.db2.gz FQMFZFHCWBSCGH-MRVPVSSYSA-N 0 0 197.234 0.980 10 0 ACAERN CC1(O)CN(CC(=O)C2CCCC2)C1 307627125 572727050 /nfs/dbraw/zinc/72/70/50/572727050.db2.gz IJMVXYIFPUWMNP-UHFFFAOYSA-N 0 0 197.278 0.812 10 0 ACAERN Cc1nnc(Cn2nccc2C)o1 70688248 572727059 /nfs/dbraw/zinc/72/70/59/572727059.db2.gz JZJZJRZZFUFFQZ-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN CCn1cccc1[C@@H]([NH3+])CC(=O)[O-] 308104691 572727070 /nfs/dbraw/zinc/72/70/70/572727070.db2.gz JUQHUMXFHKPKKP-ZETCQYMHSA-N 0 0 182.223 0.983 10 0 ACAERN O=C([O-])/C=C/NCC[NH+]1CCCCC1 236442559 572727081 /nfs/dbraw/zinc/72/70/81/572727081.db2.gz RHTNDHRYUPXASN-SNAWJCMRSA-N 0 0 198.266 0.660 10 0 ACAERN CNc1nccc(N(C)CCOC)n1 87821687 572727089 /nfs/dbraw/zinc/72/70/89/572727089.db2.gz KSYGRRUSJXFJQR-UHFFFAOYSA-N 0 0 196.254 0.601 10 0 ACAERN COC(=O)CCNc1cc(N)ncn1 87821090 572727099 /nfs/dbraw/zinc/72/70/99/572727099.db2.gz KBYHXSPODKVJGI-UHFFFAOYSA-N 0 0 196.210 0.034 10 0 ACAERN C[C@@H](O)[C@@H](O)C1=CCCO1 235235652 572727100 /nfs/dbraw/zinc/72/71/00/572727100.db2.gz WSFMDMWKCWXVHS-IYSWYEEDSA-N 0 0 144.170 0.032 10 0 ACAERN CCNC(=O)[C@H](C)n1ccc(C)n1 70687757 572727109 /nfs/dbraw/zinc/72/71/09/572727109.db2.gz WYMLGMGOPAOWIL-QMMMGPOBSA-N 0 0 181.239 0.889 10 0 ACAERN CCOCCOc1cc(NC)ncn1 87840948 572727125 /nfs/dbraw/zinc/72/71/25/572727125.db2.gz NXHKVPZUGYWDHU-UHFFFAOYSA-N 0 0 197.238 0.934 10 0 ACAERN C[C@@H](C[NH3+])CS[C@@H](C)C(=O)[O-] 85319521 572727133 /nfs/dbraw/zinc/72/71/33/572727133.db2.gz GLIOYXXDSPYXIR-WDSKDSINSA-N 0 0 177.269 0.788 10 0 ACAERN Cc1ccn(Cc2noc(C)n2)n1 70688029 572727190 /nfs/dbraw/zinc/72/71/90/572727190.db2.gz IBKRTAKZISLONM-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN Cc1ccnn1C[C@@H](C)C(N)=O 70688216 572727174 /nfs/dbraw/zinc/72/71/74/572727174.db2.gz FUNSFTCICFTLTL-ZCFIWIBFSA-N 0 0 167.212 0.313 10 0 ACAERN COC(=O)[C@@H](C)Nc1nc(C)no1 234548338 572727182 /nfs/dbraw/zinc/72/71/82/572727182.db2.gz ZDKIUMFTQJJGRI-SCSAIBSYSA-N 0 0 185.183 0.351 10 0 ACAERN CCOCCOc1cncc(NC)n1 87840915 572727222 /nfs/dbraw/zinc/72/72/22/572727222.db2.gz PSAOVUOXRSLALL-UHFFFAOYSA-N 0 0 197.238 0.934 10 0 ACAERN CNc1cc(OCCCO)nc(C)n1 87841708 572727233 /nfs/dbraw/zinc/72/72/33/572727233.db2.gz GVWRMGYRMOSFQV-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN CCCNc1nccc(OCCO)n1 87841553 572727247 /nfs/dbraw/zinc/72/72/47/572727247.db2.gz LOOAIFQIYLIPFA-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN CCOC[C@@H](CCCCF)NN 308105624 572727250 /nfs/dbraw/zinc/72/72/50/572727250.db2.gz HRJLZQOHXUXLRN-MRVPVSSYSA-N 0 0 178.251 0.995 10 0 ACAERN O=CN[C@H](CCO)c1ccccc1 308105779 572727257 /nfs/dbraw/zinc/72/72/57/572727257.db2.gz FXUVJCOFFSDXSJ-SNVBAGLBSA-N 0 0 179.219 0.856 10 0 ACAERN Cc1nc(N)c(C)c(OCCCO)n1 87841743 572727258 /nfs/dbraw/zinc/72/72/58/572727258.db2.gz PPDXQWVRQCRJNQ-UHFFFAOYSA-N 0 0 197.238 0.437 10 0 ACAERN CNc1nc(C)cc(OCCCO)n1 87841735 572727270 /nfs/dbraw/zinc/72/72/70/572727270.db2.gz MVMPKIQDPBDZCI-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN COC[C@H](C)N(C)c1cc(N)ncn1 87822010 572727325 /nfs/dbraw/zinc/72/73/25/572727325.db2.gz TZTWNYWXPBYDNC-ZETCQYMHSA-N 0 0 196.254 0.530 10 0 ACAERN CCNc1ncc(C)c(OCCO)n1 87841541 572727275 /nfs/dbraw/zinc/72/72/75/572727275.db2.gz LZYJHLRENLQWAM-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN C[C@H](O)C[C@H](C)[NH2+]C/C=C\C(=O)[O-] 308104738 572727296 /nfs/dbraw/zinc/72/72/96/572727296.db2.gz KLKGOMMDFNJQOK-FBJRUSGASA-N 0 0 187.239 0.376 10 0 ACAERN CCOC(=O)CNc1ccnc(N)n1 87819657 572727319 /nfs/dbraw/zinc/72/73/19/572727319.db2.gz AFLNILSLSBKTNJ-UHFFFAOYSA-N 0 0 196.210 0.034 10 0 ACAERN CO[C@@H](C)CNc1ccc(=O)n(C)c1 307627180 572727349 /nfs/dbraw/zinc/72/73/49/572727349.db2.gz ITRVYVTUEKAWQC-QMMMGPOBSA-N 0 0 196.250 0.832 10 0 ACAERN Cc1ccn(-c2nccn2C)n1 70688473 572727361 /nfs/dbraw/zinc/72/73/61/572727361.db2.gz UTIWRGPPAILPST-UHFFFAOYSA-N 0 0 162.196 0.914 10 0 ACAERN CCN(CCO)c1ccnc(NC)n1 87820056 572727373 /nfs/dbraw/zinc/72/73/73/572727373.db2.gz INHQQVFDJYHVPB-UHFFFAOYSA-N 0 0 196.254 0.337 10 0 ACAERN C[C@H](C[NH3+])CSCCC(=O)[O-] 85319554 572727450 /nfs/dbraw/zinc/72/74/50/572727450.db2.gz FVFUXGKWTQJZNR-ZCFIWIBFSA-N 0 0 177.269 0.789 10 0 ACAERN CCCC[C@@H](C[NH3+])S(=O)(=O)[O-] 117634596 572727484 /nfs/dbraw/zinc/72/74/84/572727484.db2.gz JHIKHFGYRJMWQN-LURJTMIESA-N 0 0 181.257 0.392 10 0 ACAERN CCN1C[C@H](CC(=O)[O-])C[C@@H]([NH3+])C1 250389617 572727504 /nfs/dbraw/zinc/72/75/04/572727504.db2.gz XXSHCKLOHCLEEP-JGVFFNPUSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@@H](O)[C@@H](O)C1CCC1 235235701 572727510 /nfs/dbraw/zinc/72/75/10/572727510.db2.gz QBGATYBOZUKIDY-IYSWYEEDSA-N 0 0 130.187 0.528 10 0 ACAERN CNc1cncc(N(C)CCOC)n1 87821649 572727528 /nfs/dbraw/zinc/72/75/28/572727528.db2.gz UWWWCCXZNJYNRT-UHFFFAOYSA-N 0 0 196.254 0.601 10 0 ACAERN CNc1ncnc(OCCCO)c1C 87841732 572727587 /nfs/dbraw/zinc/72/75/87/572727587.db2.gz MCCLRCZUBADKEW-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN O=C([O-])/C=C/C[NH2+]Cc1cccnn1 236439634 572727606 /nfs/dbraw/zinc/72/76/06/572727606.db2.gz ZIKKTTHAESANGK-DUXPYHPUSA-N 0 0 193.206 0.207 10 0 ACAERN Cc1[nH]c(C)c([C@H]([NH3+])C(=O)[O-])c1CO 713737917 572727615 /nfs/dbraw/zinc/72/76/15/572727615.db2.gz APLSWPGWIJAMSE-QMMMGPOBSA-N 0 0 198.222 0.208 10 0 ACAERN CSCc1nccc(CO)n1 54792887 572728258 /nfs/dbraw/zinc/72/82/58/572728258.db2.gz HWPOTSCOWLKAHA-UHFFFAOYSA-N 0 0 170.237 0.832 10 0 ACAERN COC[C@@H](C)N(C)c1ccnc(N)n1 87822120 572727621 /nfs/dbraw/zinc/72/76/21/572727621.db2.gz OQNDGVGHAQWWJF-SSDOTTSWSA-N 0 0 196.254 0.530 10 0 ACAERN CNc1ncc(C)c(OCCCO)n1 87841710 572727630 /nfs/dbraw/zinc/72/76/30/572727630.db2.gz MHDRMNHYSZLVRN-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN CO[C@@H]1CC[C@@H](N2CN[C@@H](C)C2=O)C1 234806075 572727672 /nfs/dbraw/zinc/72/76/72/572727672.db2.gz DSLACCUWYQKAER-DJLDLDEBSA-N 0 0 198.266 0.332 10 0 ACAERN OCc1cnc(C[C@@H]2CCCO2)nc1 54857116 572727675 /nfs/dbraw/zinc/72/76/75/572727675.db2.gz ZMWYTKUIQWTMOB-VIFPVBQESA-N 0 0 194.234 0.690 10 0 ACAERN CCNc1cc(OCCCO)ncn1 87841724 572727690 /nfs/dbraw/zinc/72/76/90/572727690.db2.gz ZBSLAFUAAQADBP-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN CC[C@](C)(CO)CNC(C)=O 307628847 572727700 /nfs/dbraw/zinc/72/77/00/572727700.db2.gz KPTQXGDSQIYRFC-QMMMGPOBSA-N 0 0 159.229 0.531 10 0 ACAERN CC(C)(C)CCOCC(N)=O 85319760 572727718 /nfs/dbraw/zinc/72/77/18/572727718.db2.gz WUXAUAIZSIZRJJ-UHFFFAOYSA-N 0 0 159.229 0.925 10 0 ACAERN C[C@H](CO)CN(C)C(=O)c1ccoc1 688701547 572727730 /nfs/dbraw/zinc/72/77/30/572727730.db2.gz FQMFZFHCWBSCGH-QMMMGPOBSA-N 0 0 197.234 0.980 10 0 ACAERN Cc1ccc(CC[C@H](O)CO)o1 238468360 572727818 /nfs/dbraw/zinc/72/78/18/572727818.db2.gz NUHQGIBVECOBDD-QMMMGPOBSA-N 0 0 170.208 0.874 10 0 ACAERN C[C@H](C[NH3+])CSC/C=C/C(=O)[O-] 85319556 572727820 /nfs/dbraw/zinc/72/78/20/572727820.db2.gz KUIGWCDXVZFNHU-TYWZFMJISA-N 0 0 189.280 0.955 10 0 ACAERN CC(C)OCCOc1ccnc(N)n1 87841362 572727857 /nfs/dbraw/zinc/72/78/57/572727857.db2.gz MWHBTJSSBOWVSN-UHFFFAOYSA-N 0 0 197.238 0.863 10 0 ACAERN COC(=O)[C@@](C)(O)CSC 70713507 572727884 /nfs/dbraw/zinc/72/78/84/572727884.db2.gz UMZHTMWFWQIHDC-LURJTMIESA-N 0 0 164.226 0.273 10 0 ACAERN Cc1cc(C[C@H](O)[C@@H](C)O)n(C)n1 235237387 572727901 /nfs/dbraw/zinc/72/79/01/572727901.db2.gz CABJDFICZXJXGF-APPZFPTMSA-N 0 0 184.239 0.013 10 0 ACAERN CCNc1nccc(OCCCO)n1 87841706 572727914 /nfs/dbraw/zinc/72/79/14/572727914.db2.gz YWQDJGZRGXFLNZ-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN CCNc1cc(OCCO)nc(C)n1 87841605 572727943 /nfs/dbraw/zinc/72/79/43/572727943.db2.gz DPQIHEJNCIYKMW-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN C[C@H](C[NH3+])CS[C@H](C)C(=O)[O-] 85319524 572727960 /nfs/dbraw/zinc/72/79/60/572727960.db2.gz GLIOYXXDSPYXIR-PHDIDXHHSA-N 0 0 177.269 0.788 10 0 ACAERN O=C([O-])[C@]1(COCC2CC2)CC[NH2+]C1 236441765 572727970 /nfs/dbraw/zinc/72/79/70/572727970.db2.gz DTLOMSMUSXBZBU-SNVBAGLBSA-N 0 0 199.250 0.477 10 0 ACAERN CCNc1ncnc(OCCO)c1C 87841609 572727974 /nfs/dbraw/zinc/72/79/74/572727974.db2.gz DECATHZXXSNNMC-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN CCC[C@H](O)C[NH2+]C/C=C\C(=O)[O-] 308101061 572727987 /nfs/dbraw/zinc/72/79/87/572727987.db2.gz DNWZFWLMIFLFON-NHLYECAPSA-N 0 0 187.239 0.378 10 0 ACAERN CO[C@H]1CC[C@@H](Nc2n[nH]c(N)n2)C1 234805776 572727995 /nfs/dbraw/zinc/72/79/95/572727995.db2.gz KYONNUOFGSNPIZ-RITPCOANSA-N 0 0 197.242 0.366 10 0 ACAERN CCC(C)(C)[C@@H]1N[C@@H](C)C(=O)NC1=O 307628497 572728359 /nfs/dbraw/zinc/72/83/59/572728359.db2.gz KJWFHGSJRUNHMZ-NKWVEPMBSA-N 0 0 198.266 0.426 10 0 ACAERN CC[C@H](C)Oc1nc(N)nc(OC)n1 87842061 572728097 /nfs/dbraw/zinc/72/80/97/572728097.db2.gz IEOLWLQOZKSXIX-YFKPBYRVSA-N 0 0 198.226 0.640 10 0 ACAERN COCC(=O)N[C@@H]1C[C@@H](C)[C@H]1C 307628447 572728126 /nfs/dbraw/zinc/72/81/26/572728126.db2.gz KDDDQAWQFDZIAC-BWZBUEFSSA-N 0 0 171.240 0.794 10 0 ACAERN COC1CC(O)(c2nccn2C)C1 234806126 572728138 /nfs/dbraw/zinc/72/81/38/572728138.db2.gz QDXSYQUYZRGFLR-UHFFFAOYSA-N 0 0 182.223 0.417 10 0 ACAERN O=C([O-])/C=C\[N@@H+]1CC[C@@H](CCO)C1 308101465 572728146 /nfs/dbraw/zinc/72/81/46/572728146.db2.gz ABOHKLMYISHEPR-YAPUSRSVSA-N 0 0 185.223 0.289 10 0 ACAERN COCC(=O)N[C@@H]1C[C@H](C)[C@@H]1C 307628446 572728162 /nfs/dbraw/zinc/72/81/62/572728162.db2.gz KDDDQAWQFDZIAC-BIIVOSGPSA-N 0 0 171.240 0.794 10 0 ACAERN CCOCCNc1nc(N)ncc1C 87819373 572728173 /nfs/dbraw/zinc/72/81/73/572728173.db2.gz SEOSNYQHDQOZID-UHFFFAOYSA-N 0 0 196.254 0.816 10 0 ACAERN CCCNc1cc(OCCO)ncn1 87841523 572728204 /nfs/dbraw/zinc/72/82/04/572728204.db2.gz VMYIZKOQDOMNMU-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN COCCOc1nc(N)ncc1C 87841150 572728208 /nfs/dbraw/zinc/72/82/08/572728208.db2.gz DIXXEXIEWPJBRH-UHFFFAOYSA-N 0 0 183.211 0.392 10 0 ACAERN 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/nfs/dbraw/zinc/73/18/71/572731871.db2.gz WPKTYLKXOPVGBZ-UHFFFAOYSA-N 0 0 166.224 0.983 10 0 ACAERN C[NH2+]Cc1nnc2scc(C)n12 77091537 572731895 /nfs/dbraw/zinc/73/18/95/572731895.db2.gz WOAFTUKBGCEQRR-UHFFFAOYSA-N 0 0 182.252 0.819 10 0 ACAERN CNc1cc(OCCCOC)ncn1 87842268 572731913 /nfs/dbraw/zinc/73/19/13/572731913.db2.gz KOVWPUWHAWJOIO-UHFFFAOYSA-N 0 0 197.238 0.934 10 0 ACAERN OCc1nnc2sc3c(n12)CCC3 77092990 572731993 /nfs/dbraw/zinc/73/19/93/572731993.db2.gz TXJBTJIYXQIREK-UHFFFAOYSA-N 0 0 195.247 0.772 10 0 ACAERN C/C=C\COC[C@@H]1C[NH2+]C[C@H](C)O1 308102653 572731995 /nfs/dbraw/zinc/73/19/95/572731995.db2.gz HGRBGRGHCLCGLD-CMIOBCHKSA-N 0 0 185.267 0.956 10 0 ACAERN C[C@H](C[S@@](C)=O)C(=O)N(C)C 307634220 572733082 /nfs/dbraw/zinc/73/30/82/572733082.db2.gz PESHSRALHOBJTG-KSBSHMNSSA-N 0 0 177.269 0.089 10 0 ACAERN O=C1N[C@@H]2C=C[C@@H]2CO1 196679635 572732023 /nfs/dbraw/zinc/73/20/23/572732023.db2.gz BHRWLSUXZGDKEM-RFZPGFLSSA-N 0 0 125.127 0.281 10 0 ACAERN 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DQWRIEHILBEKAD-ZETCQYMHSA-N 0 0 176.212 0.411 10 0 ACAERN COC[C@H](C)Oc1cc(C)nc(N)n1 87843143 572732880 /nfs/dbraw/zinc/73/28/80/572732880.db2.gz WWKCSFGBFXTRGC-ZETCQYMHSA-N 0 0 197.238 0.781 10 0 ACAERN COC(=O)/C=C/C(C)=C\C(N)=O 307888695 572732882 /nfs/dbraw/zinc/73/28/82/572732882.db2.gz NHMRKHKUSSUXIS-ICWBMWKASA-N 0 0 169.180 0.147 10 0 ACAERN CO[C@H]1C[C@@H]2C[C@@H](O)[C@H]1C2 196670234 572732654 /nfs/dbraw/zinc/73/26/54/572732654.db2.gz LNXINXJMGBKKGG-OSMVPFSASA-N 0 0 142.198 0.792 10 0 ACAERN COC[C@H](C)OCC(OC)OC 85351470 572732655 /nfs/dbraw/zinc/73/26/55/572732655.db2.gz OUJSYCROPZVVQT-ZETCQYMHSA-N 0 0 178.228 0.657 10 0 ACAERN CO[C@H]1CCCC(OC)(OC)[C@H]1O 196677263 572732666 /nfs/dbraw/zinc/73/26/66/572732666.db2.gz VGOPPXWMGBCJCH-YUMQZZPRSA-N 0 0 190.239 0.535 10 0 ACAERN CC/C(=C\C[NH2+]C1COC1)C(=O)[O-] 308109585 572732687 /nfs/dbraw/zinc/73/26/87/572732687.db2.gz SGVLQCZROHLWLF-XVNBXDOJSA-N 0 0 185.223 0.396 10 0 ACAERN CCS(=O)(=O)CC(OC)OC 85352225 572732719 /nfs/dbraw/zinc/73/27/19/572732719.db2.gz YXJVEZOCWBEDIP-UHFFFAOYSA-N 0 0 182.241 0.040 10 0 ACAERN C[C@@H](CO)N(C)Cc1cnns1 308109661 572732753 /nfs/dbraw/zinc/73/27/53/572732753.db2.gz JLTWMPJYKHOLNY-LURJTMIESA-N 0 0 187.268 0.351 10 0 ACAERN COC(CS(=O)(=O)C(C)C)OC 85352282 572732812 /nfs/dbraw/zinc/73/28/12/572732812.db2.gz UQMYHUXQOKDDLN-UHFFFAOYSA-N 0 0 196.268 0.429 10 0 ACAERN CS(=O)(=O)CC[C@@H]1CCC(=O)C1 70738292 572732828 /nfs/dbraw/zinc/73/28/28/572732828.db2.gz NTSBBNNXUSXXDR-ZETCQYMHSA-N 0 0 190.264 0.790 10 0 ACAERN C[C@H](C[S@](C)=O)C(=O)N(C)C 307634218 572733126 /nfs/dbraw/zinc/73/31/26/572733126.db2.gz PESHSRALHOBJTG-KBUNVGBDSA-N 0 0 177.269 0.089 10 0 ACAERN COC1=NS(=O)(=O)N(C)C(C)=C1 196660361 572732856 /nfs/dbraw/zinc/73/28/56/572732856.db2.gz SRLZGSDNOOHNRS-UHFFFAOYSA-N 0 0 190.224 0.125 10 0 ACAERN CNc1cc(O[C@H](C)COC)ncn1 87843188 572732915 /nfs/dbraw/zinc/73/29/15/572732915.db2.gz HXYCCJJEGWCHNX-SSDOTTSWSA-N 0 0 197.238 0.932 10 0 ACAERN O=C1CCO[C@@H]2C[C@H]12 196670466 572732937 /nfs/dbraw/zinc/73/29/37/572732937.db2.gz OARNZKFDDFCJMW-INEUFUBQSA-N 0 0 112.128 0.364 10 0 ACAERN CCC[N@H+](C)[C@H]1COC[C@@H]1C(=O)[O-] 85377258 572733130 /nfs/dbraw/zinc/73/31/30/572733130.db2.gz JRMZGVLOOQIEMK-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN OC[C@H](NCC(F)F)C1CC1 307893777 572732992 /nfs/dbraw/zinc/73/29/92/572732992.db2.gz GYHJJSGUOUZKSC-LURJTMIESA-N 0 0 165.183 0.612 10 0 ACAERN C/C=C\CN[C@@H](C)C(=O)OC 307893956 572733071 /nfs/dbraw/zinc/73/30/71/572733071.db2.gz INGDRQLGQCOMDT-MJSGSUOKSA-N 0 0 157.213 0.714 10 0 ACAERN CCOC(=O)/C=C\c1nncn1C 308106624 572733253 /nfs/dbraw/zinc/73/32/53/572733253.db2.gz RLNGMAZMRQVZKX-PLNGDYQASA-N 0 0 181.195 0.391 10 0 ACAERN CO[C@H]1CC[C@H](N2CCCNC2=O)C1 234814145 572734055 /nfs/dbraw/zinc/73/40/55/572734055.db2.gz QFKUKFYVTQXRFK-IUCAKERBSA-N 0 0 198.266 0.969 10 0 ACAERN COC(=O)[C@@H](C)/C=C\[C@H](C)O 307893754 572733305 /nfs/dbraw/zinc/73/33/05/572733305.db2.gz ICCRAZAECJUAHD-WDBURRJTSA-N 0 0 158.197 0.733 10 0 ACAERN COC(CN1CCOC1=O)OC 85351514 572733311 /nfs/dbraw/zinc/73/33/11/572733311.db2.gz MGCJOWBSVICGEZ-UHFFFAOYSA-N 0 0 175.184 0.058 10 0 ACAERN CC/C=C\COC[C@H](O)CO 307888275 572733312 /nfs/dbraw/zinc/73/33/12/572733312.db2.gz ZIJGIASRGHHLTN-TUUFMJSCSA-N 0 0 160.213 0.322 10 0 ACAERN CC/C=C\COC[C@@H](O)CO 307888276 572733330 /nfs/dbraw/zinc/73/33/30/572733330.db2.gz ZIJGIASRGHHLTN-VEMNSZJBSA-N 0 0 160.213 0.322 10 0 ACAERN C[C@@H](C[S@@](C)=O)C(=O)N(C)C 307634221 572733345 /nfs/dbraw/zinc/73/33/45/572733345.db2.gz PESHSRALHOBJTG-UPONEAKYSA-N 0 0 177.269 0.089 10 0 ACAERN COC(=O)[C@@]1(O)CCCC[C@H]1OC 234809678 572733346 /nfs/dbraw/zinc/73/33/46/572733346.db2.gz FBXRZLFXTBHUTB-VXNVDRBHSA-N 0 0 188.223 0.480 10 0 ACAERN CCC(=O)[C@H](C)N1CC(OC)C1 308102231 572733384 /nfs/dbraw/zinc/73/33/84/572733384.db2.gz GKRCYGXUEAWLAX-ZETCQYMHSA-N 0 0 171.240 0.685 10 0 ACAERN O=c1cc(O)c(O)ccc1O 196666025 572733387 /nfs/dbraw/zinc/73/33/87/572733387.db2.gz ZAPHQLHLADILCT-UHFFFAOYSA-N 0 0 154.121 0.164 10 0 ACAERN C[C@H](CO)SCCC[C@@H](O)CO 308106419 572733487 /nfs/dbraw/zinc/73/34/87/572733487.db2.gz IBTDKKQPYRZWRD-HTQZYQBOSA-N 0 0 194.296 0.234 10 0 ACAERN C[C@H](CCO)Sc1ccnc(N)n1 87852074 572733515 /nfs/dbraw/zinc/73/35/15/572733515.db2.gz HTELICJHDJMALW-ZCFIWIBFSA-N 0 0 199.279 0.922 10 0 ACAERN O=C1C[C@H]2C(=O)CC[C@H]12 196677048 572734057 /nfs/dbraw/zinc/73/40/57/572734057.db2.gz YAIDSIVMOKNXII-CRCLSJGQSA-N 0 0 124.139 0.555 10 0 ACAERN CCCS(=O)(=O)CC(OC)OC 85352250 572733593 /nfs/dbraw/zinc/73/35/93/572733593.db2.gz HAHDQHFBESWFCG-UHFFFAOYSA-N 0 0 196.268 0.430 10 0 ACAERN OC[C@@H](O)CCCn1cccn1 308106862 572733595 /nfs/dbraw/zinc/73/35/95/572733595.db2.gz IGPQNQBKGMCYMI-QMMMGPOBSA-N 0 0 170.212 0.017 10 0 ACAERN C/C=C\C(=O)O[C@H](C)[C@H](C)O 307888838 572733605 /nfs/dbraw/zinc/73/36/05/572733605.db2.gz AYLANGRSHULKLX-SXGPTOSISA-N 0 0 158.197 0.875 10 0 ACAERN Cc1nc(N)cc(SCCCO)n1 87851943 572733623 /nfs/dbraw/zinc/73/36/23/572733623.db2.gz FXZROQHAHUWFCT-UHFFFAOYSA-N 0 0 199.279 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0.493 10 0 ACAERN COCO[C@H](C)[C@H]1CC[C@H](O)O1 308106082 572733799 /nfs/dbraw/zinc/73/37/99/572733799.db2.gz HXVLBLASMFIJBX-BWZBUEFSSA-N 0 0 176.212 0.493 10 0 ACAERN OC[C@@H](NCC(F)F)C1CC1 307893782 572733824 /nfs/dbraw/zinc/73/38/24/572733824.db2.gz GYHJJSGUOUZKSC-ZCFIWIBFSA-N 0 0 165.183 0.612 10 0 ACAERN CC[N@@H+]1C[C@H](OC)CC[C@H]1C(=O)[O-] 250398484 572733883 /nfs/dbraw/zinc/73/38/83/572733883.db2.gz YWNZTEFOFQXKPP-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN COC(=O)/C=C\CC[C@H](C)O 307893883 572733899 /nfs/dbraw/zinc/73/38/99/572733899.db2.gz IITHUNOXCBSVKX-NGAMADIESA-N 0 0 158.197 0.877 10 0 ACAERN C[C@H](CCO)Sc1cc(N)ncn1 87852016 572733935 /nfs/dbraw/zinc/73/39/35/572733935.db2.gz CIRLJJRQHWGREQ-ZCFIWIBFSA-N 0 0 199.279 0.922 10 0 ACAERN CCO[C@@H]1[C@@H](C)C(=O)[C@@H]1OC 207946895 572734018 /nfs/dbraw/zinc/73/40/18/572734018.db2.gz DNRHJUZTRIDMEO-ARDNSNSESA-N 0 0 158.197 0.625 10 0 ACAERN COc1c[nH]c([C@H]([NH3+])CC(=O)[O-])c1 308102630 572734032 /nfs/dbraw/zinc/73/40/32/572734032.db2.gz HDYKFZAXPMEXKF-ZCFIWIBFSA-N 0 0 184.195 0.498 10 0 ACAERN OC[C@H](O)CCCn1cccn1 308106858 572734036 /nfs/dbraw/zinc/73/40/36/572734036.db2.gz IGPQNQBKGMCYMI-MRVPVSSYSA-N 0 0 170.212 0.017 10 0 ACAERN CCC(=O)[C@@H](C)N1CC(OC)C1 308102229 572734267 /nfs/dbraw/zinc/73/42/67/572734267.db2.gz GKRCYGXUEAWLAX-SSDOTTSWSA-N 0 0 171.240 0.685 10 0 ACAERN COC(=O)C=CNC[C@@H](O)C(C)C 308102135 572734308 /nfs/dbraw/zinc/73/43/08/572734308.db2.gz GPZGVGBARJUQIV-PULIVWKDSA-N 0 0 187.239 0.280 10 0 ACAERN CCN1C[C@@H](C)[NH2+]C[C@H]1CC(=O)[O-] 250397605 572734331 /nfs/dbraw/zinc/73/43/31/572734331.db2.gz YVBGTIFJOHBQRV-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)[C@H](CO)N(C)N=O 196673179 572734458 /nfs/dbraw/zinc/73/44/58/572734458.db2.gz MKNWKCTWWCXBLS-LURJTMIESA-N 0 0 146.190 0.617 10 0 ACAERN CC[N@@H+]1C[C@@H](OC)CC[C@H]1C(=O)[O-] 250398489 572734444 /nfs/dbraw/zinc/73/44/44/572734444.db2.gz YWNZTEFOFQXKPP-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN COC(=O)[C@@]12CCC[C@@H]1OC(=O)N2 207943807 572734450 /nfs/dbraw/zinc/73/44/50/572734450.db2.gz BDOLFSVCTHZMEA-YLWLKBPMSA-N 0 0 185.179 0.191 10 0 ACAERN COC(Cn1nc(C)ccc1=O)OC 85351643 572734473 /nfs/dbraw/zinc/73/44/73/572734473.db2.gz DMTJSKRMYWOZSG-UHFFFAOYSA-N 0 0 198.222 0.171 10 0 ACAERN Nc1cc(SCCCO)ncn1 87851919 572734480 /nfs/dbraw/zinc/73/44/80/572734480.db2.gz KSQWQQGTCDVPIP-UHFFFAOYSA-N 0 0 185.252 0.533 10 0 ACAERN C[C@@H](O)[C@@H](O)Cc1ccoc1 235240166 572734492 /nfs/dbraw/zinc/73/44/92/572734492.db2.gz WGCHAEZRHVBRFK-SVRRBLITSA-N 0 0 156.181 0.564 10 0 ACAERN O=C1C[C@H]2C(=O)CC[C@@H]12 196677030 572734506 /nfs/dbraw/zinc/73/45/06/572734506.db2.gz YAIDSIVMOKNXII-RFZPGFLSSA-N 0 0 124.139 0.555 10 0 ACAERN CCC[S@@](=O)CC(OC)OC 85352421 572734516 /nfs/dbraw/zinc/73/45/16/572734516.db2.gz MODAWNGSCRNWLF-NSHDSACASA-N 0 0 180.269 0.764 10 0 ACAERN C/C=C\CN[C@H](C)C(=O)OC 307893950 572734536 /nfs/dbraw/zinc/73/45/36/572734536.db2.gz INGDRQLGQCOMDT-IQXGSHKSSA-N 0 0 157.213 0.714 10 0 ACAERN COCO[C@@H](C)/C(C)=C\CO 307888761 572734569 /nfs/dbraw/zinc/73/45/69/572734569.db2.gz AEWAWFLJQDYDPU-NZGHECTNSA-N 0 0 160.213 0.934 10 0 ACAERN COC(Cn1ccc(=O)cc1)OC 85351640 572734579 /nfs/dbraw/zinc/73/45/79/572734579.db2.gz SRWLTMBDEDAHBG-UHFFFAOYSA-N 0 0 183.207 0.467 10 0 ACAERN C[C@@H](CO)CSc1ccnc(N)n1 87851874 572735995 /nfs/dbraw/zinc/73/59/95/572735995.db2.gz WMCZMCVYQZEGBN-LURJTMIESA-N 0 0 199.279 0.779 10 0 ACAERN CC(=O)CCOCCCO 196671224 572734703 /nfs/dbraw/zinc/73/47/03/572734703.db2.gz OZDKQXYZDSKQTO-UHFFFAOYSA-N 0 0 146.186 0.365 10 0 ACAERN C[C@@H](O)[C@@H](O)Cc1ccncc1 235240065 572734762 /nfs/dbraw/zinc/73/47/62/572734762.db2.gz NXMLFZFDILGNDV-APPZFPTMSA-N 0 0 167.208 0.366 10 0 ACAERN COP(=O)(OC)[C@@](C)(O)CO 196673852 572734768 /nfs/dbraw/zinc/73/47/68/572734768.db2.gz UZWFDQSMVWRBSW-RXMQYKEDSA-N 0 0 184.128 0.173 10 0 ACAERN CNc1nnc(C(C)(C)CO)s1 196676804 572734812 /nfs/dbraw/zinc/73/48/12/572734812.db2.gz GODILZIOLPXNMN-UHFFFAOYSA-N 0 0 187.268 0.850 10 0 ACAERN O=C1CC[C@H]2C(=O)C[C@H]12 196677022 572734837 /nfs/dbraw/zinc/73/48/37/572734837.db2.gz YAIDSIVMOKNXII-UHNVWZDZSA-N 0 0 124.139 0.555 10 0 ACAERN COC(=O)N1CCC[N@H+](C)C[C@@H]1C 234551158 572734848 /nfs/dbraw/zinc/73/48/48/572734848.db2.gz WICKRGNCWGWKTQ-QMMMGPOBSA-N 0 0 186.255 0.779 10 0 ACAERN Cc1nccc(NCCC(N)=O)n1 54935870 572734849 /nfs/dbraw/zinc/73/48/49/572734849.db2.gz XHHZOQFSSHPSKL-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN COC(CN1CCSC1=O)OC 85351578 572734871 /nfs/dbraw/zinc/73/48/71/572734871.db2.gz BFFKLODQCVFQJE-UHFFFAOYSA-N 0 0 191.252 0.774 10 0 ACAERN COC(CN1C[C@@H](C)CC1=O)OC 85351647 572734879 /nfs/dbraw/zinc/73/48/79/572734879.db2.gz DLSZTWFFVOMNPN-ZETCQYMHSA-N 0 0 187.239 0.474 10 0 ACAERN COC(=O)[C@@]12CCC[C@H]1OC(=O)N2 207943889 572734909 /nfs/dbraw/zinc/73/49/09/572734909.db2.gz BDOLFSVCTHZMEA-SVGQVSJJSA-N 0 0 185.179 0.191 10 0 ACAERN COC(=O)C1(NC2CC2)CC1 234547233 572734931 /nfs/dbraw/zinc/73/49/31/572734931.db2.gz QXZHYPYEYDZNCL-UHFFFAOYSA-N 0 0 155.197 0.444 10 0 ACAERN COC(=O)[C@]12CCC[C@@H]1OC(=O)N2 207943847 572734955 /nfs/dbraw/zinc/73/49/55/572734955.db2.gz BDOLFSVCTHZMEA-XNCJUZBTSA-N 0 0 185.179 0.191 10 0 ACAERN COCC[S@](=O)CC(OC)OC 85352458 572734963 /nfs/dbraw/zinc/73/49/63/572734963.db2.gz WFSLNRWTVGPASO-GFCCVEGCSA-N 0 0 196.268 0.000 10 0 ACAERN CC/C=C/COC[C@H](O)CO 307888272 572734996 /nfs/dbraw/zinc/73/49/96/572734996.db2.gz ZIJGIASRGHHLTN-MPJRPATESA-N 0 0 160.213 0.322 10 0 ACAERN COCC[C@@H](NN)C1=COCC1 308108503 572734997 /nfs/dbraw/zinc/73/49/97/572734997.db2.gz IXQXINYLLZCISF-MRVPVSSYSA-N 0 0 172.228 0.159 10 0 ACAERN COC(=O)N1CCC[N@H+](C)C[C@H]1C 234551187 572735021 /nfs/dbraw/zinc/73/50/21/572735021.db2.gz WICKRGNCWGWKTQ-MRVPVSSYSA-N 0 0 186.255 0.779 10 0 ACAERN COCCSc1ccnc(N)n1 87850485 572735029 /nfs/dbraw/zinc/73/50/29/572735029.db2.gz BNCRNWWIDAPNCA-UHFFFAOYSA-N 0 0 185.252 0.797 10 0 ACAERN CC1(C)N(O)CN(O)C1(C)C 196665683 572735036 /nfs/dbraw/zinc/73/50/36/572735036.db2.gz GCFHYGLEWHDKDR-UHFFFAOYSA-N 0 0 160.217 0.897 10 0 ACAERN C[C@H](O)CCC(=O)OCCF 307887940 572735069 /nfs/dbraw/zinc/73/50/69/572735069.db2.gz WQCOERSBVRTGOS-LURJTMIESA-N 0 0 164.176 0.660 10 0 ACAERN CCN1C[C@H](C)[NH2+]C[C@H]1CC(=O)[O-] 250397611 572735112 /nfs/dbraw/zinc/73/51/12/572735112.db2.gz YVBGTIFJOHBQRV-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H](O)[C@@H](O)Cc1ccccn1 235239699 572735128 /nfs/dbraw/zinc/73/51/28/572735128.db2.gz KETWYOKVXBYDOQ-APPZFPTMSA-N 0 0 167.208 0.366 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H](C[NH2+]C2CCC2)O1 236450741 572735138 /nfs/dbraw/zinc/73/51/38/572735138.db2.gz SNUFTBGXCOYODY-DTWKUNHWSA-N 0 0 199.250 0.761 10 0 ACAERN COC(C[S@@](=O)C(C)C)OC 85352480 572735148 /nfs/dbraw/zinc/73/51/48/572735148.db2.gz NDOGUFXPALSMAZ-NSHDSACASA-N 0 0 180.269 0.762 10 0 ACAERN COC(=O)[C@H](CO)C1CCC1 117675446 572735160 /nfs/dbraw/zinc/73/51/60/572735160.db2.gz VBJRITJEELCEAQ-SSDOTTSWSA-N 0 0 158.197 0.568 10 0 ACAERN C[C@@](O)(C[C@H](O)CO)c1ccccc1 238469151 572735167 /nfs/dbraw/zinc/73/51/67/572735167.db2.gz YGHXGSGWMWRPBS-WDEREUQCSA-N 0 0 196.246 0.637 10 0 ACAERN [NH3+][C@@H]1COc2ccc(C(=O)[O-])c(F)c21 713740964 572735170 /nfs/dbraw/zinc/73/51/70/572735170.db2.gz BILZMEQVSQUCSY-RXMQYKEDSA-N 0 0 197.165 0.916 10 0 ACAERN COC[C@@H](C)OCC(OC)OC 85351471 572735176 /nfs/dbraw/zinc/73/51/76/572735176.db2.gz OUJSYCROPZVVQT-SSDOTTSWSA-N 0 0 178.228 0.657 10 0 ACAERN C=COC(=O)N1CCC(=O)CC1 196671284 572735191 /nfs/dbraw/zinc/73/51/91/572735191.db2.gz RCXYHZFZGBNGRA-UHFFFAOYSA-N 0 0 169.180 0.931 10 0 ACAERN COC(=O)/C=C\CC[C@@H](C)O 307893878 572735243 /nfs/dbraw/zinc/73/52/43/572735243.db2.gz IITHUNOXCBSVKX-FXXDRWHHSA-N 0 0 158.197 0.877 10 0 ACAERN COC(=O)[C@@H](CO)C1CCC1 117675445 572735265 /nfs/dbraw/zinc/73/52/65/572735265.db2.gz VBJRITJEELCEAQ-ZETCQYMHSA-N 0 0 158.197 0.568 10 0 ACAERN Cc1cnc(N)nc1SCCCO 87851958 572735320 /nfs/dbraw/zinc/73/53/20/572735320.db2.gz UBURXWSEPANQKS-UHFFFAOYSA-N 0 0 199.279 0.842 10 0 ACAERN C[C@@H](O)CCC(=O)OCCF 307887942 572735371 /nfs/dbraw/zinc/73/53/71/572735371.db2.gz WQCOERSBVRTGOS-ZCFIWIBFSA-N 0 0 164.176 0.660 10 0 ACAERN COC(Cn1ccc(C)n1)OC 85351667 572735394 /nfs/dbraw/zinc/73/53/94/572735394.db2.gz OJISRRQRMHXCKF-UHFFFAOYSA-N 0 0 170.212 0.810 10 0 ACAERN COC(CN1C[C@H](C)CC1=O)OC 85351646 572735424 /nfs/dbraw/zinc/73/54/24/572735424.db2.gz DLSZTWFFVOMNPN-SSDOTTSWSA-N 0 0 187.239 0.474 10 0 ACAERN C[C@H](CO)CSc1cc(N)ncn1 87851817 572736749 /nfs/dbraw/zinc/73/67/49/572736749.db2.gz NCGCXYJNZIXDDW-ZCFIWIBFSA-N 0 0 199.279 0.779 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[NH2+]CC1(O)CCC1 236450036 572735458 /nfs/dbraw/zinc/73/54/58/572735458.db2.gz MDBQTAFPVIUIKB-YUMQZZPRSA-N 0 0 199.250 0.354 10 0 ACAERN CNc1cc(SCCCO)ncn1 87851952 572735473 /nfs/dbraw/zinc/73/54/73/572735473.db2.gz UKUQLDZJIQMMQD-UHFFFAOYSA-N 0 0 199.279 0.993 10 0 ACAERN C[C@@H](O)[C@H](C)CC1OCCO1 207947135 572735495 /nfs/dbraw/zinc/73/54/95/572735495.db2.gz VHZKRRKZHXZDQK-RNFRBKRXSA-N 0 0 160.213 0.766 10 0 ACAERN CN(C)C(=O)NCCC(C)(C)O 308107059 572735501 /nfs/dbraw/zinc/73/55/01/572735501.db2.gz IKOAWKCWNAVPDW-UHFFFAOYSA-N 0 0 174.244 0.419 10 0 ACAERN C=COC/C=C/CO 207944604 572735547 /nfs/dbraw/zinc/73/55/47/572735547.db2.gz RLKMXQSXRRUJDP-ONEGZZNKSA-N 0 0 114.144 0.695 10 0 ACAERN CCO[C@H](C)OCC(C)=O 196667310 572735600 /nfs/dbraw/zinc/73/56/00/572735600.db2.gz MRAOABDLQSTRBJ-ZETCQYMHSA-N 0 0 146.186 0.975 10 0 ACAERN CCc1c(N)ncnc1SCCO 87850634 572735671 /nfs/dbraw/zinc/73/56/71/572735671.db2.gz NRSNWWVQGAFXED-UHFFFAOYSA-N 0 0 199.279 0.706 10 0 ACAERN CNc1nccc(SCCCO)n1 87851910 572735697 /nfs/dbraw/zinc/73/56/97/572735697.db2.gz PETINHXOSHBZDG-UHFFFAOYSA-N 0 0 199.279 0.993 10 0 ACAERN CC1(C)O[C@H]2C=C[C@@H](O)[C@@H]2O1 207946612 572735710 /nfs/dbraw/zinc/73/57/10/572735710.db2.gz FXOFSGSXPYHEMV-VQVTYTSYSA-N 0 0 156.181 0.437 10 0 ACAERN [NH3+][C@H]1COc2ccc(C(=O)[O-])c(F)c21 713740966 572735746 /nfs/dbraw/zinc/73/57/46/572735746.db2.gz BILZMEQVSQUCSY-YFKPBYRVSA-N 0 0 197.165 0.916 10 0 ACAERN Cc1cc(SCCCO)nc(N)n1 87851905 572735792 /nfs/dbraw/zinc/73/57/92/572735792.db2.gz SULHSLVHHOJWJI-UHFFFAOYSA-N 0 0 199.279 0.842 10 0 ACAERN C[C@@H](CO)CSc1cc(N)ncn1 87851816 572735778 /nfs/dbraw/zinc/73/57/78/572735778.db2.gz NCGCXYJNZIXDDW-LURJTMIESA-N 0 0 199.279 0.779 10 0 ACAERN COC(Cn1nccc1C)OC 85351668 572735803 /nfs/dbraw/zinc/73/58/03/572735803.db2.gz HAPPJKDZNZDFEI-UHFFFAOYSA-N 0 0 170.212 0.810 10 0 ACAERN COP(=O)(OC)[C@](C)(O)CO 196673862 572735991 /nfs/dbraw/zinc/73/59/91/572735991.db2.gz UZWFDQSMVWRBSW-YFKPBYRVSA-N 0 0 184.128 0.173 10 0 ACAERN CC1(COC(=O)CO)CCC1 307634439 572735983 /nfs/dbraw/zinc/73/59/83/572735983.db2.gz PTHPWUPNXNOEHX-UHFFFAOYSA-N 0 0 158.197 0.712 10 0 ACAERN C[N@H+](CC1CC1)[C@H]1COC[C@@H]1C(=O)[O-] 85377296 572736166 /nfs/dbraw/zinc/73/61/66/572736166.db2.gz JMEZHOLYTSYACK-IUCAKERBSA-N 0 0 199.250 0.428 10 0 ACAERN C/C=C\[C@H]1CCC1(CO)CO 307890191 572736177 /nfs/dbraw/zinc/73/61/77/572736177.db2.gz CZVUOJDJSWFOSG-KZUAUGPASA-N 0 0 156.225 0.944 10 0 ACAERN CCCN(CC)c1cncc(=NN)[nH]1 87905655 572739406 /nfs/dbraw/zinc/73/94/06/572739406.db2.gz BNQTUAVQNMKECD-UHFFFAOYSA-N 0 0 195.270 0.999 10 0 ACAERN CC(=O)O[C@H](C)C/C=C\CO 307889428 572736243 /nfs/dbraw/zinc/73/62/43/572736243.db2.gz BZSVWARIACHSHF-KFOINNEUSA-N 0 0 158.197 0.877 10 0 ACAERN CN1CC[N@@H+](C2CCC2)C[C@H]1C(=O)[O-] 250400945 572736278 /nfs/dbraw/zinc/73/62/78/572736278.db2.gz SMBSXSYDOVFCIU-VIFPVBQESA-N 0 0 198.266 0.240 10 0 ACAERN CC(=O)O[C@@H](C)C/C=C\CO 307889427 572736293 /nfs/dbraw/zinc/73/62/93/572736293.db2.gz BZSVWARIACHSHF-AVALRIAPSA-N 0 0 158.197 0.877 10 0 ACAERN COC(=O)CSc1cc(N)ncn1 87850722 572736392 /nfs/dbraw/zinc/73/63/92/572736392.db2.gz DYZJJGIDHDIYMO-UHFFFAOYSA-N 0 0 199.235 0.324 10 0 ACAERN CCNc1nccc(SCCO)n1 87850577 572736374 /nfs/dbraw/zinc/73/63/74/572736374.db2.gz MEYWYUNBKKAVSY-UHFFFAOYSA-N 0 0 199.279 0.993 10 0 ACAERN C[C@@H]1NC(=O)N[C@H]1/C=C/CCCO 238476286 572736563 /nfs/dbraw/zinc/73/65/63/572736563.db2.gz RJCUZFACEQDLBP-VKTMEOEOSA-N 0 0 184.239 0.385 10 0 ACAERN OCCSCO[C@H]1CCOC1 307889476 572736639 /nfs/dbraw/zinc/73/66/39/572736639.db2.gz XYPMXLCNTKXRNH-ZETCQYMHSA-N 0 0 178.253 0.475 10 0 ACAERN CCO[C@@H](C)OCC(C)=O 196667299 572736642 /nfs/dbraw/zinc/73/66/42/572736642.db2.gz MRAOABDLQSTRBJ-SSDOTTSWSA-N 0 0 146.186 0.975 10 0 ACAERN CC[C@H](O)C[NH2+]C/C(C)=C\C(=O)[O-] 308108019 572736653 /nfs/dbraw/zinc/73/66/53/572736653.db2.gz PXCYSGQKERPOJU-NZGHECTNSA-N 0 0 187.239 0.378 10 0 ACAERN COCCSc1cc(N)ncn1 87850445 572736688 /nfs/dbraw/zinc/73/66/88/572736688.db2.gz HKDULBGTGVPBAQ-UHFFFAOYSA-N 0 0 185.252 0.797 10 0 ACAERN CCNc1cc(SCCO)ncn1 87850574 572736712 /nfs/dbraw/zinc/73/67/12/572736712.db2.gz OBRCXMUHUPVLHS-UHFFFAOYSA-N 0 0 199.279 0.993 10 0 ACAERN C=CS(=O)(=O)c1ccnc(C)n1 54936702 572736726 /nfs/dbraw/zinc/73/67/26/572736726.db2.gz IWCBPXBXEQKYKE-UHFFFAOYSA-N 0 0 184.220 0.702 10 0 ACAERN COCCOCCN(C)C#N 307890491 572736811 /nfs/dbraw/zinc/73/68/11/572736811.db2.gz YTKUPXJPZGXKMD-UHFFFAOYSA-N 0 0 158.201 0.062 10 0 ACAERN CCOC(=O)/C=C/CCCO 38265505 572736867 /nfs/dbraw/zinc/73/68/67/572736867.db2.gz RBOGAEJVPDICBW-GQCTYLIASA-N 0 0 158.197 0.878 10 0 ACAERN CC(=O)O[C@](C)(C(C)=O)[C@@H](C)O 238475044 572736903 /nfs/dbraw/zinc/73/69/03/572736903.db2.gz SUSBVGPRJRGOIW-XRGYYRRGSA-N 0 0 174.196 0.278 10 0 ACAERN COCC[C@H](NN)C1=COCC1 308108504 572737064 /nfs/dbraw/zinc/73/70/64/572737064.db2.gz IXQXINYLLZCISF-QMMMGPOBSA-N 0 0 172.228 0.159 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ccccn1 49099362 572737108 /nfs/dbraw/zinc/73/71/08/572737108.db2.gz QLYPLYQYJHBUEK-SSDOTTSWSA-N 0 0 179.223 0.628 10 0 ACAERN C[C@H](O)[C@H](C)OC(=O)C(F)(F)F 238482246 572738769 /nfs/dbraw/zinc/73/87/69/572738769.db2.gz RKPQDLPLTBWVJD-IMJSIDKUSA-N 0 0 186.129 0.861 10 0 ACAERN CCCCCNc1n[nH]c(N)n1 85419870 572737136 /nfs/dbraw/zinc/73/71/36/572737136.db2.gz LGOHJYIMAFWODI-UHFFFAOYSA-N 0 0 169.232 0.989 10 0 ACAERN CC(C)OCC[NH2+]C/C=C\C(=O)[O-] 308107904 572737138 /nfs/dbraw/zinc/73/71/38/572737138.db2.gz PHNPZYGRHDSCKC-ARJAWSKDSA-N 0 0 187.239 0.642 10 0 ACAERN C[C@@H]1NC(=O)N[C@H]1C/C=C/CCO 238476228 572737162 /nfs/dbraw/zinc/73/71/62/572737162.db2.gz JGBNDHCJUOGRJS-HZIBQTDNSA-N 0 0 184.239 0.385 10 0 ACAERN COC[C@@H](C)Oc1cncc(NN)n1 87889532 572737173 /nfs/dbraw/zinc/73/71/73/572737173.db2.gz IULGQIIQSRXZLM-ZCFIWIBFSA-N 0 0 198.226 0.176 10 0 ACAERN CSCCCNc1n[nH]c(N)n1 85420562 572737193 /nfs/dbraw/zinc/73/71/93/572737193.db2.gz ONXGDWNCKGGRBX-UHFFFAOYSA-N 0 0 187.272 0.552 10 0 ACAERN COC1CC(n2cncc2C[NH3+])C1 234811361 572737293 /nfs/dbraw/zinc/73/72/93/572737293.db2.gz VUOMBAXVFFJIHJ-UHFFFAOYSA-N 0 0 181.239 0.692 10 0 ACAERN COC(=O)C=CNCC1(O)CCC1 308107901 572737594 /nfs/dbraw/zinc/73/75/94/572737594.db2.gz PGAAGNZVDQHVTH-UTCJRWHESA-N 0 0 185.223 0.178 10 0 ACAERN CC[C@H](C)CN(C)c1n[nH]c(N)n1 85420345 572737373 /nfs/dbraw/zinc/73/73/73/572737373.db2.gz TWLNFEPWXHIDSS-LURJTMIESA-N 0 0 183.259 0.869 10 0 ACAERN CS(=O)(=O)CC[C@H]1CCC(=O)C1 70738295 572737389 /nfs/dbraw/zinc/73/73/89/572737389.db2.gz NTSBBNNXUSXXDR-SSDOTTSWSA-N 0 0 190.264 0.790 10 0 ACAERN Cc1cc(CCCCO)c(O)[nH]c1=O 238476026 572737454 /nfs/dbraw/zinc/73/74/54/572737454.db2.gz FNDOFQLNVHDENL-UHFFFAOYSA-N 0 0 197.234 0.704 10 0 ACAERN Cc1cc(=O)[nH]c(NCC=O)n1 307890229 572737475 /nfs/dbraw/zinc/73/74/75/572737475.db2.gz HEQUNFCWPMZEPS-IHWYPQMZSA-N 0 0 167.168 0.932 10 0 ACAERN C[C@@H]1NC(=O)N[C@@H]1/C=C/CCCO 238475982 572737645 /nfs/dbraw/zinc/73/76/45/572737645.db2.gz RJCUZFACEQDLBP-IQPYVPGXSA-N 0 0 184.239 0.385 10 0 ACAERN CCCCOc1cncc(NN)n1 87880047 572737648 /nfs/dbraw/zinc/73/76/48/572737648.db2.gz GKQORIRBQXMKCT-UHFFFAOYSA-N 0 0 182.227 0.941 10 0 ACAERN COCC[C@@H](C)Nc1n[nH]c(N)n1 85420630 572737653 /nfs/dbraw/zinc/73/76/53/572737653.db2.gz ODONKQRUVSCFCR-RXMQYKEDSA-N 0 0 185.231 0.224 10 0 ACAERN COC[C@H](Nc1n[nH]c(N)n1)C(C)C 85420658 572737708 /nfs/dbraw/zinc/73/77/08/572737708.db2.gz SUTQMQAAXMHEFS-LURJTMIESA-N 0 0 199.258 0.470 10 0 ACAERN OCCSCO[C@@H]1CCOC1 307889475 572737896 /nfs/dbraw/zinc/73/78/96/572737896.db2.gz XYPMXLCNTKXRNH-SSDOTTSWSA-N 0 0 178.253 0.475 10 0 ACAERN C/C=C\[C@@H]1CCC1(CO)CO 307890192 572737900 /nfs/dbraw/zinc/73/79/00/572737900.db2.gz CZVUOJDJSWFOSG-YAJNLLPGSA-N 0 0 156.225 0.944 10 0 ACAERN CCCCC[C@H](C[NH3+])S(=O)(=O)[O-] 116538595 572737930 /nfs/dbraw/zinc/73/79/30/572737930.db2.gz QYLFVLDCAMWZCA-SSDOTTSWSA-N 0 0 195.284 0.782 10 0 ACAERN CC(=O)[C@H](C)N1CCN(C(C)=O)CC1 49135995 572737953 /nfs/dbraw/zinc/73/79/53/572737953.db2.gz XHDIISVJSVXZHT-QMMMGPOBSA-N 0 0 198.266 0.128 10 0 ACAERN C[C@H](CO)NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 85418437 572737969 /nfs/dbraw/zinc/73/79/69/572737969.db2.gz ZUHANIKXFZPYKQ-DOLQZWNJSA-N 0 0 195.262 0.696 10 0 ACAERN COC[C@@H](Nc1n[nH]c(N)n1)C(C)C 85420657 572737997 /nfs/dbraw/zinc/73/79/97/572737997.db2.gz SUTQMQAAXMHEFS-ZCFIWIBFSA-N 0 0 199.258 0.470 10 0 ACAERN C[C@@H]1[C@@H](O)C[C@@H]1c1ccnn1C 235325278 572738045 /nfs/dbraw/zinc/73/80/45/572738045.db2.gz LBBNRGGHJVSONM-ZKWXMUAHSA-N 0 0 166.224 0.904 10 0 ACAERN CC[C@@H](O)C[NH2+]C/C(C)=C\C(=O)[O-] 308108021 572738107 /nfs/dbraw/zinc/73/81/07/572738107.db2.gz PXCYSGQKERPOJU-RBMBQVQZSA-N 0 0 187.239 0.378 10 0 ACAERN COC[C@H](C)Oc1cncc(NN)n1 87889531 572738130 /nfs/dbraw/zinc/73/81/30/572738130.db2.gz IULGQIIQSRXZLM-LURJTMIESA-N 0 0 198.226 0.176 10 0 ACAERN COc1occc1[C@@H]([NH3+])CC(=O)[O-] 308108231 572738144 /nfs/dbraw/zinc/73/81/44/572738144.db2.gz VHAYJJQYDOMIAL-LURJTMIESA-N 0 0 185.179 0.763 10 0 ACAERN COc1ccc([C@@H]([NH3+])CC(=O)[O-])[nH]1 308107396 572738176 /nfs/dbraw/zinc/73/81/76/572738176.db2.gz SNTWKWKWCSGMPZ-YFKPBYRVSA-N 0 0 184.195 0.498 10 0 ACAERN C[C@H](C[N@@H+]1CCC[C@H]1CO)C(=O)[O-] 85397050 572738261 /nfs/dbraw/zinc/73/82/61/572738261.db2.gz KYCMZWQOCVFQIM-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN Nc1nc(-c2nc(C3CC3)no2)n[nH]1 55169904 572738266 /nfs/dbraw/zinc/73/82/66/572738266.db2.gz TVCYVOVRYOXRNX-UHFFFAOYSA-N 0 0 192.182 0.314 10 0 ACAERN C[C@H](CO)NC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 85418439 572738270 /nfs/dbraw/zinc/73/82/70/572738270.db2.gz ZUHANIKXFZPYKQ-IMSYWVGJSA-N 0 0 195.262 0.696 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H]1CO 85397067 572738273 /nfs/dbraw/zinc/73/82/73/572738273.db2.gz KNFPRCBBAAQWOS-YUMQZZPRSA-N 0 0 187.239 0.306 10 0 ACAERN CCCCOCCNc1n[nH]c(N)n1 85420277 572738212 /nfs/dbraw/zinc/73/82/12/572738212.db2.gz GXVGWSSTSSHMEH-UHFFFAOYSA-N 0 0 199.258 0.616 10 0 ACAERN COC1CC(n2cnnc2CO)C1 234812157 572738319 /nfs/dbraw/zinc/73/83/19/572738319.db2.gz IMIZRGDOMRHKIG-UHFFFAOYSA-N 0 0 183.211 0.120 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H](C[NH2+]C2CCC2)O1 236455241 572738325 /nfs/dbraw/zinc/73/83/25/572738325.db2.gz SNUFTBGXCOYODY-BDAKNGLRSA-N 0 0 199.250 0.761 10 0 ACAERN C[C@](CO)(Cc1ccccc1)C(N)=O 238480542 572738392 /nfs/dbraw/zinc/73/83/92/572738392.db2.gz FASVLCISGNZURB-LLVKDONJSA-N 0 0 193.246 0.713 10 0 ACAERN COC(=O)[C@@]1(O)CC[C@@H](C)C1 70766539 572738416 /nfs/dbraw/zinc/73/84/16/572738416.db2.gz SJMLEBBCIHMMBV-HTRCEHHLSA-N 0 0 158.197 0.711 10 0 ACAERN CC[NH+](CC)[C@H]1COC[C@@H]1C(=O)[O-] 85384101 572738496 /nfs/dbraw/zinc/73/84/96/572738496.db2.gz UHBGXRHKEGZROB-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN CC[C@H](COC)Nc1n[nH]c(N)n1 85420604 572738510 /nfs/dbraw/zinc/73/85/10/572738510.db2.gz DWKUZMSFXKIWIG-RXMQYKEDSA-N 0 0 185.231 0.224 10 0 ACAERN C/C(=C/C/C=C(\C)[C@H](O)CO)CO 238478737 572738537 /nfs/dbraw/zinc/73/85/37/572738537.db2.gz WQHFKOVFPJSJFK-QBQSWJSDSA-N 0 0 186.251 0.615 10 0 ACAERN CCc1nc(NC)cc(OCCO)n1 87906598 572738545 /nfs/dbraw/zinc/73/85/45/572738545.db2.gz QHBRCYOSURXTLN-UHFFFAOYSA-N 0 0 197.238 0.452 10 0 ACAERN CC(=O)[C@@H](C)N1CCN(C(C)=O)CC1 49135998 572738554 /nfs/dbraw/zinc/73/85/54/572738554.db2.gz XHDIISVJSVXZHT-MRVPVSSYSA-N 0 0 198.266 0.128 10 0 ACAERN CCC(=O)[C@H](C)NO 207953728 572738555 /nfs/dbraw/zinc/73/85/55/572738555.db2.gz IXZPNDSNOFLBFM-BYPYZUCNSA-N 0 0 117.148 0.333 10 0 ACAERN C[C@@H](C(N)=O)[C@H](CO)c1ccccc1 238483726 572738563 /nfs/dbraw/zinc/73/85/63/572738563.db2.gz KRYQMTFCNFVRRK-SCZZXKLOSA-N 0 0 193.246 0.884 10 0 ACAERN COC[C@@H](C)CNc1n[nH]c(N)n1 85420161 572738605 /nfs/dbraw/zinc/73/86/05/572738605.db2.gz WESQIPFKPJTOSA-YFKPBYRVSA-N 0 0 185.231 0.081 10 0 ACAERN CS(=O)(=O)CC[C@H]1CC[C@@H](O)C1 70771091 572738618 /nfs/dbraw/zinc/73/86/18/572738618.db2.gz RNAGOSCGTWPNFX-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN Cc1ccccc1OC[C@H](O)CNO 238483893 572738685 /nfs/dbraw/zinc/73/86/85/572738685.db2.gz FZBXBBGXPYVNSA-SECBINFHSA-N 0 0 197.234 0.714 10 0 ACAERN CO[C@H]1CC[N@@H+](/C=C/C(=O)[O-])C1 234817194 572738707 /nfs/dbraw/zinc/73/87/07/572738707.db2.gz ZTUQGKXXZCPZCN-MZTFZBDOSA-N 0 0 171.196 0.305 10 0 ACAERN CS(=O)(=O)CC[C@@H]1CC[C@@H](O)C1 70771089 572738762 /nfs/dbraw/zinc/73/87/62/572738762.db2.gz RNAGOSCGTWPNFX-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN CCCCC[C@@H](C[NH3+])S(=O)(=O)[O-] 116538592 572738812 /nfs/dbraw/zinc/73/88/12/572738812.db2.gz QYLFVLDCAMWZCA-ZETCQYMHSA-N 0 0 195.284 0.782 10 0 ACAERN COC(=O)[C@]1(O)CC[C@H](C)C1 70766548 572738908 /nfs/dbraw/zinc/73/89/08/572738908.db2.gz SJMLEBBCIHMMBV-XPUUQOCRSA-N 0 0 158.197 0.711 10 0 ACAERN CCC[NH2+][C@@H]1COC[C@H]1C(=O)[O-] 85387711 572738912 /nfs/dbraw/zinc/73/89/12/572738912.db2.gz GYSWTFFIVQAOBP-RNFRBKRXSA-N 0 0 173.212 0.086 10 0 ACAERN Cc1ccccc1OCC(=O)NCO 238482529 572738974 /nfs/dbraw/zinc/73/89/74/572738974.db2.gz XGGTUBNQLANXID-UHFFFAOYSA-N 0 0 195.218 0.440 10 0 ACAERN NC(=O)c1ccc(N)cc1OCCF 236188440 572739018 /nfs/dbraw/zinc/73/90/18/572739018.db2.gz DCWJMYATQIXIOJ-UHFFFAOYSA-N 0 0 198.197 0.716 10 0 ACAERN C[C@H](O)[C@@](C)(O)CCC(C)(C)O 238479031 572739113 /nfs/dbraw/zinc/73/91/13/572739113.db2.gz VUGLDGXXDTUFLB-CBAPKCEASA-N 0 0 176.256 0.669 10 0 ACAERN C[C@](CO)(Cc1ccccc1)NC=O 238480607 572739178 /nfs/dbraw/zinc/73/91/78/572739178.db2.gz SYTAFZQWRYXVLJ-LLVKDONJSA-N 0 0 193.246 0.726 10 0 ACAERN CC[NH+](CC)[C@@H]1COC[C@@H]1C(=O)[O-] 85384097 572739220 /nfs/dbraw/zinc/73/92/20/572739220.db2.gz UHBGXRHKEGZROB-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN C[C@H](O)[C@H](C)CCC(=O)N(C)C 238481588 572739323 /nfs/dbraw/zinc/73/93/23/572739323.db2.gz PCXAWVDEMXQROQ-SFYZADRCSA-N 0 0 173.256 0.872 10 0 ACAERN Cc1ccc(C[C@H]([NH3+])CC(=O)[O-])cn1 238478193 572739328 /nfs/dbraw/zinc/73/93/28/572739328.db2.gz NHENLXPNODFDRP-VIFPVBQESA-N 0 0 194.234 0.735 10 0 ACAERN CCn1nccc1CCCO 70770040 572739396 /nfs/dbraw/zinc/73/93/96/572739396.db2.gz NIWZDSQCHKOZMM-UHFFFAOYSA-N 0 0 154.213 0.828 10 0 ACAERN C[C@H](O)CCc1cnccn1 70770867 572739482 /nfs/dbraw/zinc/73/94/82/572739482.db2.gz JZWWLDKCYLLMBF-ZETCQYMHSA-N 0 0 152.197 0.790 10 0 ACAERN C[C@@H](O)CCc1nccn1C 70770201 572739729 /nfs/dbraw/zinc/73/97/29/572739729.db2.gz CYDJEFMVOWHXGY-SSDOTTSWSA-N 0 0 154.213 0.734 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH2+]CC1(O)CCC1 236453879 572739573 /nfs/dbraw/zinc/73/95/73/572739573.db2.gz MDBQTAFPVIUIKB-JGVFFNPUSA-N 0 0 199.250 0.354 10 0 ACAERN C[C@H]([C@@H](O)CCC(=O)[O-])[NH+](C)C 238478890 572739575 /nfs/dbraw/zinc/73/95/75/572739575.db2.gz DZBODKIIXMGACJ-RQJHMYQMSA-N 0 0 175.228 0.162 10 0 ACAERN C[C@H](O)CCc1nccn1C 70770199 572739591 /nfs/dbraw/zinc/73/95/91/572739591.db2.gz CYDJEFMVOWHXGY-ZETCQYMHSA-N 0 0 154.213 0.734 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1CCC[C@H]1CO 85396960 572739608 /nfs/dbraw/zinc/73/96/08/572739608.db2.gz YFMKAIXMCQYFMU-SFYZADRCSA-N 0 0 187.239 0.306 10 0 ACAERN CC[C@@]1(O)c2cocc2CO[C@H]1O 207952268 572739624 /nfs/dbraw/zinc/73/96/24/572739624.db2.gz WZQLZDKOXDJUDW-RKDXNWHRSA-N 0 0 184.191 0.726 10 0 ACAERN Cc1ccccc1OC[C@@H](O)CNO 238483417 572739725 /nfs/dbraw/zinc/73/97/25/572739725.db2.gz FZBXBBGXPYVNSA-VIFPVBQESA-N 0 0 197.234 0.714 10 0 ACAERN COCCCCNc1n[nH]c(N)n1 85420090 572739726 /nfs/dbraw/zinc/73/97/26/572739726.db2.gz YUPAXGLFHTZFAR-UHFFFAOYSA-N 0 0 185.231 0.225 10 0 ACAERN CCC[NH2+][C@@H]1COC[C@@H]1C(=O)[O-] 85387708 572739671 /nfs/dbraw/zinc/73/96/71/572739671.db2.gz GYSWTFFIVQAOBP-NKWVEPMBSA-N 0 0 173.212 0.086 10 0 ACAERN 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572742209 /nfs/dbraw/zinc/74/22/09/572742209.db2.gz QTSVJHWWWPPGIG-ARJAWSKDSA-N 0 0 157.213 0.873 10 0 ACAERN CCC[S@@](=O)N1CCC[C@@H](O)C1 307633679 572742238 /nfs/dbraw/zinc/74/22/38/572742238.db2.gz OIFULWOTICKTGI-PRHODGIISA-N 0 0 191.296 0.517 10 0 ACAERN C[NH2+]CCN(C)[C@@H]1CC[C@@H]1C(=O)[O-] 87920695 572742337 /nfs/dbraw/zinc/74/23/37/572742337.db2.gz PMMJGIILWWIPSP-JGVFFNPUSA-N 0 0 186.255 0.001 10 0 ACAERN CO[C@@H](C)CC[NH2+]CC(=O)[O-] 307899778 572742346 /nfs/dbraw/zinc/74/23/46/572742346.db2.gz MAWXBIFLDJQVSL-LURJTMIESA-N 0 0 161.201 0.086 10 0 ACAERN C/C=C\CS(=O)(=O)CCOC 307899798 572742359 /nfs/dbraw/zinc/74/23/59/572742359.db2.gz MCKPBBDNDSUPDW-ARJAWSKDSA-N 0 0 178.253 0.624 10 0 ACAERN [NH3+]CCCS[C@H]1CC[C@H]1C(=O)[O-] 87919857 572742372 /nfs/dbraw/zinc/74/23/72/572742372.db2.gz KVOZDHMAGUVHQE-RQJHMYQMSA-N 0 0 189.280 0.932 10 0 ACAERN C/C=C/CS(=O)(=O)CCOC 307899799 572742385 /nfs/dbraw/zinc/74/23/85/572742385.db2.gz MCKPBBDNDSUPDW-ONEGZZNKSA-N 0 0 178.253 0.624 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CC12CCCC2 307633681 572742425 /nfs/dbraw/zinc/74/24/25/572742425.db2.gz OIONWWVPDJZIKO-SSDOTTSWSA-N 0 0 169.224 0.993 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[N@H+]1CCC[C@H]1CO 87920395 572742435 /nfs/dbraw/zinc/74/24/35/572742435.db2.gz IGVMLBCITAXPKZ-XHNCKOQMSA-N 0 0 199.250 0.306 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[N@@H+]1CCC[C@H](O)C1 87920428 572742445 /nfs/dbraw/zinc/74/24/45/572742445.db2.gz RTUNAHLLKNCVMM-XHNCKOQMSA-N 0 0 199.250 0.306 10 0 ACAERN NN=Cc1nc2c(s1)CCC2 393483896 572742446 /nfs/dbraw/zinc/74/24/46/572742446.db2.gz LPYLJWDIOFSQGF-UHFFFAOYSA-N 0 0 167.237 0.924 10 0 ACAERN C[S@@](N)(=O)=N[C@@H]1CCCOCC1 404674621 572742488 /nfs/dbraw/zinc/74/24/88/572742488.db2.gz FORTUYWDDCGXKU-KRTXAFLBSA-N 0 0 192.284 0.527 10 0 ACAERN CCOC(=O)[C@@H](O)[C@H](C)CCOC 85445225 572746544 /nfs/dbraw/zinc/74/65/44/572746544.db2.gz HURAMQHWOZQGOQ-SFYZADRCSA-N 0 0 190.239 0.583 10 0 ACAERN C[S@](N)(=O)=N[C@H]1CCCOCC1 404674618 572742546 /nfs/dbraw/zinc/74/25/46/572742546.db2.gz FORTUYWDDCGXKU-JVXZTZIISA-N 0 0 192.284 0.527 10 0 ACAERN C[C@@H](O[C@H](C)C(F)(F)F)C(N)=O 85422327 572742574 /nfs/dbraw/zinc/74/25/74/572742574.db2.gz HDCHFXVQXJZJBI-QWWZWVQMSA-N 0 0 185.145 0.828 10 0 ACAERN Cn1cnnc1[C@@H]1CCC[C@H](O)C1 307635865 572742890 /nfs/dbraw/zinc/74/28/90/572742890.db2.gz SOOJPAMJHRQBEH-SFYZADRCSA-N 0 0 181.239 0.834 10 0 ACAERN COC(=O)C=CNC1CCOCC1 234559943 572742711 /nfs/dbraw/zinc/74/27/11/572742711.db2.gz VTEONOISNOOKBU-GORDUTHDSA-N 0 0 185.223 0.442 10 0 ACAERN CC[C@H](O)C(=O)NCC(F)F 307635538 572742801 /nfs/dbraw/zinc/74/28/01/572742801.db2.gz RYRNFHDMKLCNSD-BYPYZUCNSA-N 0 0 167.155 0.139 10 0 ACAERN C[S@](N)(=O)=N[C@@H]1CCCOCC1 404674613 572742808 /nfs/dbraw/zinc/74/28/08/572742808.db2.gz FORTUYWDDCGXKU-JMCQJSRRSA-N 0 0 192.284 0.527 10 0 ACAERN C[NH+](C)C[C@@H](C(=O)[O-])C(F)(F)F 87920998 572742882 /nfs/dbraw/zinc/74/28/82/572742882.db2.gz YRJCJIIEMYERNG-BYPYZUCNSA-N 0 0 185.145 0.811 10 0 ACAERN C[S@@](N)(=O)=N[C@H]1CCCOCC1 404674624 572742895 /nfs/dbraw/zinc/74/28/95/572742895.db2.gz FORTUYWDDCGXKU-MADCSZMMSA-N 0 0 192.284 0.527 10 0 ACAERN CO[C@H](C)CC[NH2+]CC(=O)[O-] 307899779 572743005 /nfs/dbraw/zinc/74/30/05/572743005.db2.gz MAWXBIFLDJQVSL-ZCFIWIBFSA-N 0 0 161.201 0.086 10 0 ACAERN C[NH+](C)[C@]1(CC(=O)[O-])CCOC1 70822368 572743016 /nfs/dbraw/zinc/74/30/16/572743016.db2.gz DEGFGUQXCULMLF-QMMMGPOBSA-N 0 0 173.212 0.182 10 0 ACAERN [NH3+][C@H]1CCCN([C@@H]2CC[C@@H]2C(=O)[O-])C1 87920384 572743042 /nfs/dbraw/zinc/74/30/42/572743042.db2.gz HGRORLMPXIVJOQ-XHNCKOQMSA-N 0 0 198.266 0.273 10 0 ACAERN OC[C@]1(Nc2ccccn2)CCOC1 307635485 572743103 /nfs/dbraw/zinc/74/31/03/572743103.db2.gz RSRGMKFKFDRDMQ-SNVBAGLBSA-N 0 0 194.234 0.645 10 0 ACAERN [NH3+]CCCS[C@@H]1CC[C@@H]1C(=O)[O-] 87919860 572743180 /nfs/dbraw/zinc/74/31/80/572743180.db2.gz KVOZDHMAGUVHQE-NKWVEPMBSA-N 0 0 189.280 0.932 10 0 ACAERN Cn1cnnc1[C@H](O)C[C@@H]1CCOC1 307636145 572743202 /nfs/dbraw/zinc/74/32/02/572743202.db2.gz UDMPMIJOYCSXLI-JGVFFNPUSA-N 0 0 197.238 0.275 10 0 ACAERN COCC[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-] 87920420 572747288 /nfs/dbraw/zinc/74/72/88/572747288.db2.gz GRVFZPBXFRRLKO-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN C[C@H](OCCC(N)=O)C(F)(F)F 85422332 572743343 /nfs/dbraw/zinc/74/33/43/572743343.db2.gz SUAMNVBCEBCITC-BYPYZUCNSA-N 0 0 185.145 0.829 10 0 ACAERN COC(=O)[C@@H](O)C1CC(C)C1 234558972 572743347 /nfs/dbraw/zinc/74/33/47/572743347.db2.gz PHYCVCPQTFJXHG-AHXFUIDQSA-N 0 0 158.197 0.566 10 0 ACAERN CC[C@H](CO)N1C(=O)C(C)=C(C)C1=O 70800787 572743351 /nfs/dbraw/zinc/74/33/51/572743351.db2.gz KRAZAVWTJCPRBV-MRVPVSSYSA-N 0 0 197.234 0.463 10 0 ACAERN C[C@H](O[C@@H](C)C(F)(F)F)C(N)=O 85422324 572743435 /nfs/dbraw/zinc/74/34/35/572743435.db2.gz HDCHFXVQXJZJBI-IMJSIDKUSA-N 0 0 185.145 0.828 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[N@@H+]1CCC[C@@H](O)C1 87920429 572743487 /nfs/dbraw/zinc/74/34/87/572743487.db2.gz RTUNAHLLKNCVMM-HRDYMLBCSA-N 0 0 199.250 0.306 10 0 ACAERN CC(C)C[C@@H](CO)Nc1n[nH]c(N)n1 85420760 572743704 /nfs/dbraw/zinc/74/37/04/572743704.db2.gz LMCKVSFLQXNYQK-LURJTMIESA-N 0 0 199.258 0.206 10 0 ACAERN C[NH+](C)[C@]1(CC(=O)[O-])CCCOC1 70821873 572743716 /nfs/dbraw/zinc/74/37/16/572743716.db2.gz QZVVPNGCSKTZSX-VIFPVBQESA-N 0 0 187.239 0.572 10 0 ACAERN Cn1cc([C@@H](CC(=O)[O-])[NH+](C)C)cn1 70821938 572743728 /nfs/dbraw/zinc/74/37/28/572743728.db2.gz KTVZSLQOHJALCD-MRVPVSSYSA-N 0 0 197.238 0.498 10 0 ACAERN Cc1nc(C(=O)c2nncn2C)co1 307635474 572743768 /nfs/dbraw/zinc/74/37/68/572743768.db2.gz RSAMSSQXVHOJDN-UHFFFAOYSA-N 0 0 192.178 0.343 10 0 ACAERN C[C@H](O)[C@@H](N)c1nc2cc[nH]cc-2n1 70801332 572743804 /nfs/dbraw/zinc/74/38/04/572743804.db2.gz GGHJOBAHYNYQME-YLWLKBPMSA-N 0 0 192.222 0.339 10 0 ACAERN C[C@@H](C[NH3+])S[C@@H]1CC[C@@H]1C(=O)[O-] 87919849 572743870 /nfs/dbraw/zinc/74/38/70/572743870.db2.gz WCRNSTGOWJSJFE-LYFYHCNISA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H](O)C[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-] 87920599 572743875 /nfs/dbraw/zinc/74/38/75/572743875.db2.gz NFRBTAUFIQSWIU-GJMOJQLCSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@H](O)[C@H](N)c1nc2cc[nH]cc-2n1 70801326 572743876 /nfs/dbraw/zinc/74/38/76/572743876.db2.gz GGHJOBAHYNYQME-XNCJUZBTSA-N 0 0 192.222 0.339 10 0 ACAERN CCOC(=O)Cn1ncc(C=O)c1C 70824725 572743884 /nfs/dbraw/zinc/74/38/84/572743884.db2.gz XTEABUUZVRSVJQ-UHFFFAOYSA-N 0 0 196.206 0.567 10 0 ACAERN C[C@@H](O)[C@H](N)c1nc2cc[nH]cc-2n1 70801329 572743900 /nfs/dbraw/zinc/74/39/00/572743900.db2.gz GGHJOBAHYNYQME-XRGYYRRGSA-N 0 0 192.222 0.339 10 0 ACAERN [NH3+]CC[C@H](COCC1CC1)C(=O)[O-] 236199863 572743913 /nfs/dbraw/zinc/74/39/13/572743913.db2.gz AEEAITJWEWAAGU-MRVPVSSYSA-N 0 0 187.239 0.463 10 0 ACAERN Cn1cnnc1[C@@H](O)C[C@@H]1CCOC1 307636147 572743939 /nfs/dbraw/zinc/74/39/39/572743939.db2.gz UDMPMIJOYCSXLI-YUMQZZPRSA-N 0 0 197.238 0.275 10 0 ACAERN CCOC(=O)Cn1nc(C)c(C)c1N 70824913 572743979 /nfs/dbraw/zinc/74/39/79/572743979.db2.gz BJPHAXFMGCVFDK-UHFFFAOYSA-N 0 0 197.238 0.645 10 0 ACAERN C/C=C(\CCO)C(=O)OCC 307897719 572744090 /nfs/dbraw/zinc/74/40/90/572744090.db2.gz NVFDLQMVGAFICH-XVNBXDOJSA-N 0 0 158.197 0.878 10 0 ACAERN C[C@H](C[NH3+])S[C@@H]1CC[C@@H]1C(=O)[O-] 87919850 572744104 /nfs/dbraw/zinc/74/41/04/572744104.db2.gz WCRNSTGOWJSJFE-DSYKOEDSSA-N 0 0 189.280 0.930 10 0 ACAERN CCOC(=O)C[C@@](C)([NH3+])[P@@H](=O)[O-] 307898311 572744117 /nfs/dbraw/zinc/74/41/17/572744117.db2.gz UPBXDDWJPBGLNE-LURJTMIESA-N 0 0 195.155 0.082 10 0 ACAERN Cc1cc(NCC=O)nc(=O)[nH]1 307898237 572744270 /nfs/dbraw/zinc/74/42/70/572744270.db2.gz UHRHERPPRBVTIS-IHWYPQMZSA-N 0 0 167.168 0.932 10 0 ACAERN CCn1cc(/C=C\CO)cn1 307898386 572744217 /nfs/dbraw/zinc/74/42/17/572744217.db2.gz OVKQMNRAHAAURA-ARJAWSKDSA-N 0 0 152.197 0.909 10 0 ACAERN CC/C=C\C(=O)NC[C@@H](C)O 307898106 572744231 /nfs/dbraw/zinc/74/42/31/572744231.db2.gz KMPKAJICQAOAKE-IQXGSHKSSA-N 0 0 157.213 0.450 10 0 ACAERN NC(=O)CC(=O)OC/C=C/Cl 307898420 572744242 /nfs/dbraw/zinc/74/42/42/572744242.db2.gz KQVXCKVLWGKJGS-OWOJBTEDSA-N 0 0 177.587 0.158 10 0 ACAERN Cn1nnnc1N[C@@H]1CC12CCCC2 307636356 572744302 /nfs/dbraw/zinc/74/43/02/572744302.db2.gz UJCWSZCMAVEFOQ-SSDOTTSWSA-N 0 0 193.254 0.955 10 0 ACAERN C[C@H]([NH3+])CS[C@@H]1CC[C@@H]1C(=O)[O-] 87919853 572744307 /nfs/dbraw/zinc/74/43/07/572744307.db2.gz PEAHQXNLEJDHMM-LYFYHCNISA-N 0 0 189.280 0.930 10 0 ACAERN CC/C=C\C(=O)NCCOC 307898516 572744425 /nfs/dbraw/zinc/74/44/25/572744425.db2.gz KWIIVFQOOIRRRS-PLNGDYQASA-N 0 0 157.213 0.715 10 0 ACAERN CCC(O)(CC)CNc1n[nH]c(N)n1 85420803 572744466 /nfs/dbraw/zinc/74/44/66/572744466.db2.gz VTWDLYDANNBAAW-UHFFFAOYSA-N 0 0 199.258 0.350 10 0 ACAERN C[NH+](C)[C@@]1(CC(=O)[O-])CCOC1 70822372 572744554 /nfs/dbraw/zinc/74/45/54/572744554.db2.gz DEGFGUQXCULMLF-MRVPVSSYSA-N 0 0 173.212 0.182 10 0 ACAERN COCCN(C)c1nc(N)ns1 85437704 572744605 /nfs/dbraw/zinc/74/46/05/572744605.db2.gz OTDUADGQJPVTMV-UHFFFAOYSA-N 0 0 188.256 0.203 10 0 ACAERN C[NH+](C)[C@H](CC(=O)[O-])C1CC1 70822334 572744672 /nfs/dbraw/zinc/74/46/72/572744672.db2.gz QLJSCIGTEAEPRZ-SSDOTTSWSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@H](O)C[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-] 87920598 572744744 /nfs/dbraw/zinc/74/47/44/572744744.db2.gz NFRBTAUFIQSWIU-BIIVOSGPSA-N 0 0 187.239 0.162 10 0 ACAERN NC(=O)CC(=O)OC/C=C\Cl 307898421 572744745 /nfs/dbraw/zinc/74/47/45/572744745.db2.gz KQVXCKVLWGKJGS-UPHRSURJSA-N 0 0 177.587 0.158 10 0 ACAERN CCSCCOC(=O)[C@H](C)O 307907293 572745411 /nfs/dbraw/zinc/74/54/11/572745411.db2.gz SOQAMIVRMDSEAJ-LURJTMIESA-N 0 0 178.253 0.664 10 0 ACAERN COC(=O)/C=C(C)/C=C\CO 307897691 572744767 /nfs/dbraw/zinc/74/47/67/572744767.db2.gz NRIZOIMRVURYGS-WWVFNRLHSA-N 0 0 156.181 0.654 10 0 ACAERN CCOC(=O)C[C@](C)([NH3+])[P@@H](=O)[O-] 307898313 572744807 /nfs/dbraw/zinc/74/48/07/572744807.db2.gz UPBXDDWJPBGLNE-ZCFIWIBFSA-N 0 0 195.155 0.082 10 0 ACAERN OC[C@@]1(Nc2ccccn2)CCOC1 307635484 572744833 /nfs/dbraw/zinc/74/48/33/572744833.db2.gz RSRGMKFKFDRDMQ-JTQLQIEISA-N 0 0 194.234 0.645 10 0 ACAERN OCc1cncn1CCCF 307635465 572744839 /nfs/dbraw/zinc/74/48/39/572744839.db2.gz RPUOCYNMNMYEMP-UHFFFAOYSA-N 0 0 158.176 0.735 10 0 ACAERN C[C@@H](C[NH3+])S[C@H]1CC[C@@H]1C(=O)[O-] 87919851 572744931 /nfs/dbraw/zinc/74/49/31/572744931.db2.gz WCRNSTGOWJSJFE-ACZMJKKPSA-N 0 0 189.280 0.930 10 0 ACAERN Cc1cnc(OCCCO)c(N)c1 85426445 572744937 /nfs/dbraw/zinc/74/49/37/572744937.db2.gz XCLKAGNMTDDFEJ-UHFFFAOYSA-N 0 0 182.223 0.733 10 0 ACAERN Cn1cnnc1[C@@H](O)C[C@H]1CCOC1 307636146 572744965 /nfs/dbraw/zinc/74/49/65/572744965.db2.gz UDMPMIJOYCSXLI-SFYZADRCSA-N 0 0 197.238 0.275 10 0 ACAERN C[NH+](C)[C@@]1(CC(=O)[O-])CCCOC1 70821876 572744997 /nfs/dbraw/zinc/74/49/97/572744997.db2.gz QZVVPNGCSKTZSX-SECBINFHSA-N 0 0 187.239 0.572 10 0 ACAERN CCC(CC)(CO)Nc1n[nH]c(N)n1 85420771 572745005 /nfs/dbraw/zinc/74/50/05/572745005.db2.gz PBHQOIKILRJJDA-UHFFFAOYSA-N 0 0 199.258 0.350 10 0 ACAERN C[C@@H]([NH3+])CS[C@@H]1CC[C@@H]1C(=O)[O-] 87919854 572745050 /nfs/dbraw/zinc/74/50/50/572745050.db2.gz PEAHQXNLEJDHMM-DSYKOEDSSA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H](OCCC(N)=O)C(F)(F)F 85422333 572745054 /nfs/dbraw/zinc/74/50/54/572745054.db2.gz SUAMNVBCEBCITC-SCSAIBSYSA-N 0 0 185.145 0.829 10 0 ACAERN C[C@H]([NH3+])CS[C@H]1CC[C@@H]1C(=O)[O-] 87919855 572745153 /nfs/dbraw/zinc/74/51/53/572745153.db2.gz PEAHQXNLEJDHMM-ACZMJKKPSA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nc2cc[nH]cc-2n1 70801333 572745189 /nfs/dbraw/zinc/74/51/89/572745189.db2.gz GGHJOBAHYNYQME-SVGQVSJJSA-N 0 0 192.222 0.339 10 0 ACAERN COCCCNc1nc(N)ns1 85427604 572745304 /nfs/dbraw/zinc/74/53/04/572745304.db2.gz HUMMAAGRYXRTAL-UHFFFAOYSA-N 0 0 188.256 0.569 10 0 ACAERN C[C@H](C[NH3+])S[C@H]1CC[C@@H]1C(=O)[O-] 87919852 572745340 /nfs/dbraw/zinc/74/53/40/572745340.db2.gz WCRNSTGOWJSJFE-VQVTYTSYSA-N 0 0 189.280 0.930 10 0 ACAERN CCOCCNc1nc(N)ns1 85427744 572745366 /nfs/dbraw/zinc/74/53/66/572745366.db2.gz SUFIAJAZWDJSSI-UHFFFAOYSA-N 0 0 188.256 0.569 10 0 ACAERN CCN(CCO)c1ncc(C)cc1N 85425394 572745397 /nfs/dbraw/zinc/74/53/97/572745397.db2.gz GUEQGUFVMGBMQL-UHFFFAOYSA-N 0 0 195.266 0.791 10 0 ACAERN C[NH+](C)[C@@H](CC(=O)[O-])C1CC1 70822331 572745400 /nfs/dbraw/zinc/74/54/00/572745400.db2.gz QLJSCIGTEAEPRZ-ZETCQYMHSA-N 0 0 157.213 0.801 10 0 ACAERN COCCC[N@H+](C)C1COC1 307907252 572745484 /nfs/dbraw/zinc/74/54/84/572745484.db2.gz SNSGIQJPTUZKSA-UHFFFAOYSA-N 0 0 159.229 0.354 10 0 ACAERN CO[C@]1(C)CCN([S@@](C)(=N)=O)C1 404720132 572745432 /nfs/dbraw/zinc/74/54/32/572745432.db2.gz MIXZAVHDECJJRX-JMCQJSRRSA-N 0 0 192.284 0.689 10 0 ACAERN CC(=O)NC[C@H](CO)C1CC1 307637271 572747339 /nfs/dbraw/zinc/74/73/39/572747339.db2.gz WMESENSPNSFFKK-MRVPVSSYSA-N 0 0 157.213 0.141 10 0 ACAERN Cn1cnnc1[C@H](O)C[C@H]1CCOC1 307636144 572745467 /nfs/dbraw/zinc/74/54/67/572745467.db2.gz UDMPMIJOYCSXLI-HTQZYQBOSA-N 0 0 197.238 0.275 10 0 ACAERN CC[C@@H](O)C(=O)NCC(F)F 307635539 572745488 /nfs/dbraw/zinc/74/54/88/572745488.db2.gz RYRNFHDMKLCNSD-SCSAIBSYSA-N 0 0 167.155 0.139 10 0 ACAERN Cn1cnnc1[C@H]1CCC[C@H](O)C1 307635866 572745534 /nfs/dbraw/zinc/74/55/34/572745534.db2.gz SOOJPAMJHRQBEH-YUMQZZPRSA-N 0 0 181.239 0.834 10 0 ACAERN CCOC(=O)[C@@H](O)c1cnccc1C 85440588 572745586 /nfs/dbraw/zinc/74/55/86/572745586.db2.gz AKTNNCFQOLESHU-VIFPVBQESA-N 0 0 195.218 0.987 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[N@H+](CCO)C1CC1 87920506 572745672 /nfs/dbraw/zinc/74/56/72/572745672.db2.gz HBESTKUYZZSRCW-DTWKUNHWSA-N 0 0 199.250 0.306 10 0 ACAERN C[C@H](O[C@H](C)C(F)(F)F)C(N)=O 85422326 572745792 /nfs/dbraw/zinc/74/57/92/572745792.db2.gz HDCHFXVQXJZJBI-IUYQGCFVSA-N 0 0 185.145 0.828 10 0 ACAERN CC[C@](COC)(CC(=O)[O-])[NH+](C)C 70821901 572745808 /nfs/dbraw/zinc/74/58/08/572745808.db2.gz GTMQWBMMPAAWKE-SECBINFHSA-N 0 0 189.255 0.818 10 0 ACAERN C[C@H](O[C@H](C)C(N)=O)C(F)(F)F 85422325 572745832 /nfs/dbraw/zinc/74/58/32/572745832.db2.gz HDCHFXVQXJZJBI-DMTCNVIQSA-N 0 0 185.145 0.828 10 0 ACAERN C[NH+](C)C[C@H](C(=O)[O-])C(F)(F)F 87920999 572745846 /nfs/dbraw/zinc/74/58/46/572745846.db2.gz YRJCJIIEMYERNG-SCSAIBSYSA-N 0 0 185.145 0.811 10 0 ACAERN CON(CCO)CCCSC 307902417 572747354 /nfs/dbraw/zinc/74/73/54/572747354.db2.gz OKLKCXHRMADMBH-UHFFFAOYSA-N 0 0 179.285 0.595 10 0 ACAERN COCC[N@H+](C)[C@H]1CC[C@@H]1C(=O)[O-] 87920421 572745889 /nfs/dbraw/zinc/74/58/89/572745889.db2.gz GRVFZPBXFRRLKO-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN Nc1cccnc1NCc1nc[nH]n1 70819310 572745891 /nfs/dbraw/zinc/74/58/91/572745891.db2.gz JUYIMOZLEUSNNC-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[NH+](C)C1(CC(=O)[O-])CCOCC1 70822208 572745900 /nfs/dbraw/zinc/74/59/00/572745900.db2.gz XUJKXKRUZFJPAI-UHFFFAOYSA-N 0 0 187.239 0.572 10 0 ACAERN C[C@H]1COCC[N@@H+]1[C@@H]1CC[C@@H]1C(=O)[O-] 87920295 572745997 /nfs/dbraw/zinc/74/59/97/572745997.db2.gz DMJKITZBRDNREY-XHNCKOQMSA-N 0 0 199.250 0.570 10 0 ACAERN C[NH2+]CCN(C)[C@H]1CC[C@@H]1C(=O)[O-] 87920696 572746038 /nfs/dbraw/zinc/74/60/38/572746038.db2.gz PMMJGIILWWIPSP-YUMQZZPRSA-N 0 0 186.255 0.001 10 0 ACAERN C[C@@H]1CCCN[C@@H]1c1nc(N)n(C)n1 235329254 572746091 /nfs/dbraw/zinc/74/60/91/572746091.db2.gz YLMFWYQAEYPFHE-RQJHMYQMSA-N 0 0 195.270 0.458 10 0 ACAERN O=C([O-])C[C@]1([NH+]2CCCC2)CCOC1 70821680 572746136 /nfs/dbraw/zinc/74/61/36/572746136.db2.gz AGVRTNIQNVPROB-SNVBAGLBSA-N 0 0 199.250 0.716 10 0 ACAERN CC[N@H+](CCO)[C@H]1CC[C@@H]1C(=O)[O-] 87920349 572746138 /nfs/dbraw/zinc/74/61/38/572746138.db2.gz PSAFHABUSLKTFH-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN Cn1cnnc1[C@H]1CCC[C@@H](O)C1 307635864 572746193 /nfs/dbraw/zinc/74/61/93/572746193.db2.gz SOOJPAMJHRQBEH-JGVFFNPUSA-N 0 0 181.239 0.834 10 0 ACAERN COC(=O)/C(C)=C\[C@H](C)CO 307901680 572746226 /nfs/dbraw/zinc/74/62/26/572746226.db2.gz USZMMGSMRGCWPI-BBEKVSQQSA-N 0 0 158.197 0.734 10 0 ACAERN CCOC(=O)[C@H](O)[C@H](CC)COC 85445372 572746238 /nfs/dbraw/zinc/74/62/38/572746238.db2.gz CCVJHESMWBYDKJ-HTQZYQBOSA-N 0 0 190.239 0.583 10 0 ACAERN Cc1ccc([C@H](C)NC(=S)NN)o1 49219135 572746255 /nfs/dbraw/zinc/74/62/55/572746255.db2.gz BXMIQWWFDGIIKD-LURJTMIESA-N 0 0 199.279 0.987 10 0 ACAERN C[C@@H]1CC[C@H](CO)CO1 401854286 572746298 /nfs/dbraw/zinc/74/62/98/572746298.db2.gz MTYIVMXFEWSXSL-RNFRBKRXSA-N 0 0 130.187 0.794 10 0 ACAERN Cn1cnnc1[C@@H]1CCC[C@@H](O)C1 307635863 572746310 /nfs/dbraw/zinc/74/63/10/572746310.db2.gz SOOJPAMJHRQBEH-HTQZYQBOSA-N 0 0 181.239 0.834 10 0 ACAERN O=C([O-])C[C@@]1([NH+]2CCCC2)CCOC1 70821679 572746314 /nfs/dbraw/zinc/74/63/14/572746314.db2.gz AGVRTNIQNVPROB-JTQLQIEISA-N 0 0 199.250 0.716 10 0 ACAERN CCOC(=O)[C@H](O)[C@@H](CC)COC 85445370 572746331 /nfs/dbraw/zinc/74/63/31/572746331.db2.gz CCVJHESMWBYDKJ-JGVFFNPUSA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)c1nnc([C@H]([NH3+])CC)[n-]1 85443541 572746360 /nfs/dbraw/zinc/74/63/60/572746360.db2.gz OGQIRGHBCVSXHB-RXMQYKEDSA-N 0 0 198.226 0.391 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[N@H+](CCO)C1CC1 87920507 572746416 /nfs/dbraw/zinc/74/64/16/572746416.db2.gz HBESTKUYZZSRCW-IUCAKERBSA-N 0 0 199.250 0.306 10 0 ACAERN CCOC(=O)[C@@H](O)[C@@H](C)CCOC 85445222 572746439 /nfs/dbraw/zinc/74/64/39/572746439.db2.gz HURAMQHWOZQGOQ-YUMQZZPRSA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)/C=C/OCC(C)=O 307902281 572746466 /nfs/dbraw/zinc/74/64/66/572746466.db2.gz IKQHKPRNIWFURK-SNAWJCMRSA-N 0 0 172.180 0.669 10 0 ACAERN CCCC(=O)OC/C=C\CO 307901588 572746480 /nfs/dbraw/zinc/74/64/80/572746480.db2.gz UNYPBIOQFWTLEP-ARJAWSKDSA-N 0 0 158.197 0.878 10 0 ACAERN O=C([O-])[C@@]1(COCC2CC2)CCC[NH2+]1 236461973 572746488 /nfs/dbraw/zinc/74/64/88/572746488.db2.gz TTZXAPUVCYFPCS-JTQLQIEISA-N 0 0 199.250 0.620 10 0 ACAERN CC[C@@H](COC)[C@H](O)C(=O)OC 85445903 572746569 /nfs/dbraw/zinc/74/65/69/572746569.db2.gz KCCYVUGECCFPOX-BQBZGAKWSA-N 0 0 176.212 0.193 10 0 ACAERN C[C@@H]1CC[C@@H](CO)CO1 401854287 572746608 /nfs/dbraw/zinc/74/66/08/572746608.db2.gz MTYIVMXFEWSXSL-RQJHMYQMSA-N 0 0 130.187 0.794 10 0 ACAERN CCOC(=O)[C@@H](O)[C@H](CC)COC 85445366 572746580 /nfs/dbraw/zinc/74/65/80/572746580.db2.gz CCVJHESMWBYDKJ-SFYZADRCSA-N 0 0 190.239 0.583 10 0 ACAERN [NH3+]CCCS[C@@H]1CC[C@H]1C(=O)[O-] 87919858 572746652 /nfs/dbraw/zinc/74/66/52/572746652.db2.gz KVOZDHMAGUVHQE-RNFRBKRXSA-N 0 0 189.280 0.932 10 0 ACAERN CC[C@@H](CO)N1C(=O)C(C)=C(C)C1=O 70800786 572746658 /nfs/dbraw/zinc/74/66/58/572746658.db2.gz KRAZAVWTJCPRBV-QMMMGPOBSA-N 0 0 197.234 0.463 10 0 ACAERN C[C@@H](O)[C@@H](O)c1ccoc1 235244404 572746675 /nfs/dbraw/zinc/74/66/75/572746675.db2.gz OUXIJIXMWGWADV-IYSWYEEDSA-N 0 0 142.154 0.694 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[N@H+]1CCC[C@@H]1CO 87920394 572746803 /nfs/dbraw/zinc/74/68/03/572746803.db2.gz IGVMLBCITAXPKZ-HRDYMLBCSA-N 0 0 199.250 0.306 10 0 ACAERN COC(=O)[C@H](N)CC1(C)CC1 167449767 572746912 /nfs/dbraw/zinc/74/69/12/572746912.db2.gz KQIRUMITVMXUJQ-ZCFIWIBFSA-N 0 0 157.213 0.677 10 0 ACAERN Cc1ccc(N2CC(O)C2)nc1 70838839 572747147 /nfs/dbraw/zinc/74/71/47/572747147.db2.gz YOSLXJLFYMWOQV-UHFFFAOYSA-N 0 0 164.208 0.571 10 0 ACAERN CC[C@@H](O)C(=O)NCC(C)C 307634496 572747174 /nfs/dbraw/zinc/74/71/74/572747174.db2.gz QAUOZHUBMZXTKL-SSDOTTSWSA-N 0 0 159.229 0.530 10 0 ACAERN Cc1ocnc1CN1C[C@H](C)[C@@H](O)C1 307638328 572747256 /nfs/dbraw/zinc/74/72/56/572747256.db2.gz YCLMZEZZUPCWIG-XVKPBYJWSA-N 0 0 196.250 0.796 10 0 ACAERN CC[C@@H](SCC1C[NH2+]C1)C(=O)[O-] 85444131 572747425 /nfs/dbraw/zinc/74/74/25/572747425.db2.gz UAANMNGOQFWNLA-SSDOTTSWSA-N 0 0 189.280 0.802 10 0 ACAERN CCONC[C@@H](O)CC(C)C 307902880 572747515 /nfs/dbraw/zinc/74/75/15/572747515.db2.gz OUCVGZBBMGIYBK-QMMMGPOBSA-N 0 0 161.245 0.935 10 0 ACAERN C[C@H]1CC[C@@H](CO)CO1 401854284 572747544 /nfs/dbraw/zinc/74/75/44/572747544.db2.gz MTYIVMXFEWSXSL-BQBZGAKWSA-N 0 0 130.187 0.794 10 0 ACAERN CC(C)=CC(=O)O[C@@H](C)CO 307637603 572747634 /nfs/dbraw/zinc/74/76/34/572747634.db2.gz WYIVSLWGOZZBTC-ZETCQYMHSA-N 0 0 158.197 0.877 10 0 ACAERN COC(=O)/C(C)=C\[C@@H](C)CO 307901683 572747657 /nfs/dbraw/zinc/74/76/57/572747657.db2.gz USZMMGSMRGCWPI-CDXJMXTPSA-N 0 0 158.197 0.734 10 0 ACAERN Cc1cncc([C@H](O)[C@@H](C)O)c1 235244594 572747685 /nfs/dbraw/zinc/74/76/85/572747685.db2.gz GNUOGGYXOVSXPH-VXNVDRBHSA-N 0 0 167.208 0.804 10 0 ACAERN CC1(C)CCC[C@@H]1[NH2+][C@@H]1CO[N-]C1=O 307635919 572747699 /nfs/dbraw/zinc/74/76/99/572747699.db2.gz SWJYRIJLAFUEHT-SFYZADRCSA-N 0 0 198.266 0.585 10 0 ACAERN CC[C@H](C)S(=O)(=O)N(C)OC 307638289 572747713 /nfs/dbraw/zinc/74/77/13/572747713.db2.gz XYFQCMSBVVCAQQ-LURJTMIESA-N 0 0 181.257 0.608 10 0 ACAERN C[C@@H](CO)COC(=O)C1CC1 307902115 572747792 /nfs/dbraw/zinc/74/77/92/572747792.db2.gz OCINKJOWTMATNM-LURJTMIESA-N 0 0 158.197 0.568 10 0 ACAERN [NH3+]CCCS[C@H]1CC[C@@H]1C(=O)[O-] 87919859 572747902 /nfs/dbraw/zinc/74/79/02/572747902.db2.gz KVOZDHMAGUVHQE-BQBZGAKWSA-N 0 0 189.280 0.932 10 0 ACAERN CC(C)=CC(=O)O[C@H](C)CO 307637600 572747963 /nfs/dbraw/zinc/74/79/63/572747963.db2.gz WYIVSLWGOZZBTC-SSDOTTSWSA-N 0 0 158.197 0.877 10 0 ACAERN COC(=O)c1cc(NCCO)ccn1 85446940 572747993 /nfs/dbraw/zinc/74/79/93/572747993.db2.gz WXEULYDSMSTRDU-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN O=C1CCC[C@H]1CCN1CC(O)C1 307637866 572748006 /nfs/dbraw/zinc/74/80/06/572748006.db2.gz XFNQZQPYQXHHHY-QMMMGPOBSA-N 0 0 183.251 0.422 10 0 ACAERN C[C@@H]1CC[C@@H](Cn2cnc(CO)c2)O1 235331624 572748022 /nfs/dbraw/zinc/74/80/22/572748022.db2.gz MVLVAORRPJSFOA-SCZZXKLOSA-N 0 0 196.250 0.943 10 0 ACAERN O[C@H]1[C@H]2N[C@H](c3ccccc32)[C@H]1O 307635925 572748079 /nfs/dbraw/zinc/74/80/79/572748079.db2.gz SXDROLCCTJEMDW-YNFQOJQRSA-N 0 0 177.203 0.107 10 0 ACAERN COc1cc(C[C@H](O)C2CC2)ncn1 85481993 572748102 /nfs/dbraw/zinc/74/81/02/572748102.db2.gz HCCUKKVOWKXLGS-VIFPVBQESA-N 0 0 194.234 0.799 10 0 ACAERN CC1(C)CCC[C@@H]1[NH2+][C@H]1CO[N-]C1=O 307635920 572748210 /nfs/dbraw/zinc/74/82/10/572748210.db2.gz SWJYRIJLAFUEHT-YUMQZZPRSA-N 0 0 198.266 0.585 10 0 ACAERN Cc1ccncc1[C@H](O)[C@@H](C)O 235244745 572748132 /nfs/dbraw/zinc/74/81/32/572748132.db2.gz ULJLLHMLXQNZRN-VXNVDRBHSA-N 0 0 167.208 0.804 10 0 ACAERN COC(=O)C=CNC1CCC1 307902321 572748177 /nfs/dbraw/zinc/74/81/77/572748177.db2.gz VRKGZWFKYARXEF-WAYWQWQTSA-N 0 0 155.197 0.815 10 0 ACAERN C[C@H]1CC[C@H](CO)CO1 401854285 572748193 /nfs/dbraw/zinc/74/81/93/572748193.db2.gz MTYIVMXFEWSXSL-NKWVEPMBSA-N 0 0 130.187 0.794 10 0 ACAERN COc1cc(C[C@@H](O)C2CC2)ncn1 85481994 572748363 /nfs/dbraw/zinc/74/83/63/572748363.db2.gz HCCUKKVOWKXLGS-SECBINFHSA-N 0 0 194.234 0.799 10 0 ACAERN CC[C@@H](COC)[C@@H](O)C(=O)OC 85445908 572748369 /nfs/dbraw/zinc/74/83/69/572748369.db2.gz KCCYVUGECCFPOX-NKWVEPMBSA-N 0 0 176.212 0.193 10 0 ACAERN CC[C@@H](C)S(=O)(=O)N(C)OC 307638290 572748477 /nfs/dbraw/zinc/74/84/77/572748477.db2.gz XYFQCMSBVVCAQQ-ZCFIWIBFSA-N 0 0 181.257 0.608 10 0 ACAERN C/C=C/CN1CC(O)C1 70839605 572748481 /nfs/dbraw/zinc/74/84/81/572748481.db2.gz SDFOBBUUAXWLKC-NSCUHMNNSA-N 0 0 127.187 0.239 10 0 ACAERN CCOC(=O)[C@@H](O)[C@@H](C)COC 85445471 572748486 /nfs/dbraw/zinc/74/84/86/572748486.db2.gz VLIGLFRWYQDGOP-BQBZGAKWSA-N 0 0 176.212 0.193 10 0 ACAERN Cc1cccnc1N1CC(O)C1 70838919 572748542 /nfs/dbraw/zinc/74/85/42/572748542.db2.gz SOEBWFXKYUCOIP-UHFFFAOYSA-N 0 0 164.208 0.571 10 0 ACAERN Cc1ocnc1CN1C[C@H](C)[C@H](O)C1 307638326 572748567 /nfs/dbraw/zinc/74/85/67/572748567.db2.gz YCLMZEZZUPCWIG-OIBJUYFYSA-N 0 0 196.250 0.796 10 0 ACAERN C/C=C1/[C@@H](CCO)C=C[C@H]1O 307904153 572748594 /nfs/dbraw/zinc/74/85/94/572748594.db2.gz YVUIVTMLGJYYJQ-GAFWVPIUSA-N 0 0 154.209 0.862 10 0 ACAERN COCC[C@H](C)[C@H](O)C(=O)OC 85445672 572748622 /nfs/dbraw/zinc/74/86/22/572748622.db2.gz WSNUKDMDSFIKDQ-BQBZGAKWSA-N 0 0 176.212 0.193 10 0 ACAERN CC/C=C/C(=O)N[C@H](C)CO 307637632 572748637 /nfs/dbraw/zinc/74/86/37/572748637.db2.gz XAYSXNBZXRSNFP-SMMXGFFBSA-N 0 0 157.213 0.450 10 0 ACAERN Cc1cccn1CC(N)=O 167428597 572748681 /nfs/dbraw/zinc/74/86/81/572748681.db2.gz NWXFQNAPNVPRDB-UHFFFAOYSA-N 0 0 138.170 0.282 10 0 ACAERN CC1(C)CCC[C@H]1[NH2+][C@@H]1CO[N-]C1=O 307635917 572748701 /nfs/dbraw/zinc/74/87/01/572748701.db2.gz SWJYRIJLAFUEHT-HTQZYQBOSA-N 0 0 198.266 0.585 10 0 ACAERN C[C@H](Cn1ccnc1)NC(N)=S 49236324 572748717 /nfs/dbraw/zinc/74/87/17/572748717.db2.gz LMIKMFPXVQRWCX-ZCFIWIBFSA-N 0 0 184.268 0.105 10 0 ACAERN COC[C@@H](C)n1c(N)n[nH]c1=S 70881423 572748738 /nfs/dbraw/zinc/74/87/38/572748738.db2.gz UADPPXXXFYFHGU-SCSAIBSYSA-N 0 0 188.256 0.730 10 0 ACAERN C/C=C1\[C@H](O)C=C[C@H]1CCO 307904157 572748789 /nfs/dbraw/zinc/74/87/89/572748789.db2.gz YVUIVTMLGJYYJQ-VAPSCNPUSA-N 0 0 154.209 0.862 10 0 ACAERN C/C=C\CS(=O)(=O)N(C)OC 307904544 572748811 /nfs/dbraw/zinc/74/88/11/572748811.db2.gz QRCGRDNZJISONZ-PLNGDYQASA-N 0 0 179.241 0.386 10 0 ACAERN CCCCOCCN1CC(O)C1 70840885 572748864 /nfs/dbraw/zinc/74/88/64/572748864.db2.gz VZJPOJCAVSKPKE-UHFFFAOYSA-N 0 0 173.256 0.480 10 0 ACAERN CONCCCc1cn[nH]c1 307904535 572748927 /nfs/dbraw/zinc/74/89/27/572748927.db2.gz QPXGIZDCSWOARP-UHFFFAOYSA-N 0 0 155.201 0.493 10 0 ACAERN CC(C)OCCN1CC(O)C1 70840773 572748963 /nfs/dbraw/zinc/74/89/63/572748963.db2.gz NWJYDHMXAIGWML-UHFFFAOYSA-N 0 0 159.229 0.088 10 0 ACAERN 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193.254 0.955 10 0 ACAERN CC[C@@H](O)Cc1cc(OC)ncn1 85481976 572749284 /nfs/dbraw/zinc/74/92/84/572749284.db2.gz NELAWEFCHMTXEU-MRVPVSSYSA-N 0 0 182.223 0.799 10 0 ACAERN CCOC(=O)c1nnc([C@@H]([NH3+])CC)[n-]1 85443539 572749262 /nfs/dbraw/zinc/74/92/62/572749262.db2.gz OGQIRGHBCVSXHB-YFKPBYRVSA-N 0 0 198.226 0.391 10 0 ACAERN CC(C)=CCN1CC(O)C1 70839590 572749352 /nfs/dbraw/zinc/74/93/52/572749352.db2.gz BJJMXNSHQNDGFC-UHFFFAOYSA-N 0 0 141.214 0.629 10 0 ACAERN COCC(=O)O[C@@H](C)C1CC1 307904546 572749369 /nfs/dbraw/zinc/74/93/69/572749369.db2.gz QRKCJCSLNXYPAK-LURJTMIESA-N 0 0 158.197 0.975 10 0 ACAERN Cc1ocnc1CN1C[C@@H](O)[C@H](C)C1 307638325 572749423 /nfs/dbraw/zinc/74/94/23/572749423.db2.gz YCLMZEZZUPCWIG-GMSGAONNSA-N 0 0 196.250 0.796 10 0 ACAERN COCC[C@H](C)[C@@H](O)C(=O)OC 85445679 572749436 /nfs/dbraw/zinc/74/94/36/572749436.db2.gz WSNUKDMDSFIKDQ-NKWVEPMBSA-N 0 0 176.212 0.193 10 0 ACAERN CC[NH2+]Cc1nnc(C(=O)OCC)[n-]1 85443415 572749509 /nfs/dbraw/zinc/74/95/09/572749509.db2.gz 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WSNUKDMDSFIKDQ-RNFRBKRXSA-N 0 0 176.212 0.193 10 0 ACAERN C/C=C\COc1cnc(CO)cn1 308110778 572749747 /nfs/dbraw/zinc/74/97/47/572749747.db2.gz WCRWJTJUWSNGTQ-IHWYPQMZSA-N 0 0 180.207 0.924 10 0 ACAERN CC(=O)NC[C@@H](CO)C1CC1 307637272 572749758 /nfs/dbraw/zinc/74/97/58/572749758.db2.gz WMESENSPNSFFKK-QMMMGPOBSA-N 0 0 157.213 0.141 10 0 ACAERN Cc1ocnc1CN1C[C@@H](C)[C@@H](O)C1 307638327 572749796 /nfs/dbraw/zinc/74/97/96/572749796.db2.gz YCLMZEZZUPCWIG-XCBNKYQSSA-N 0 0 196.250 0.796 10 0 ACAERN O=C1CCC[C@@H]1CCN1CC(O)C1 307637854 572749785 /nfs/dbraw/zinc/74/97/85/572749785.db2.gz XFNQZQPYQXHHHY-MRVPVSSYSA-N 0 0 183.251 0.422 10 0 ACAERN COC[C@H](C)n1c(N)n[nH]c1=S 70881419 572749872 /nfs/dbraw/zinc/74/98/72/572749872.db2.gz UADPPXXXFYFHGU-BYPYZUCNSA-N 0 0 188.256 0.730 10 0 ACAERN OC1CN(Cc2noc(C3CC3)n2)C1 70841287 572749969 /nfs/dbraw/zinc/74/99/69/572749969.db2.gz QQIPYYAWBQNFRG-UHFFFAOYSA-N 0 0 195.222 0.124 10 0 ACAERN C[C@@H]1OCC[C@H]1N(C)c1nnc(N)o1 235331578 572750060 /nfs/dbraw/zinc/75/00/60/572750060.db2.gz ZLIPLTGTVGGCIS-NTSWFWBYSA-N 0 0 198.226 0.265 10 0 ACAERN Cn1ccnc1CN=C=O 70854626 572750147 /nfs/dbraw/zinc/75/01/47/572750147.db2.gz SWYJUDDXZDUAOI-UHFFFAOYSA-N 0 0 137.142 0.256 10 0 ACAERN CC(C)C[C@@H](O)C(=O)OCCCO 393546700 572750170 /nfs/dbraw/zinc/75/01/70/572750170.db2.gz MBVIWFUQYCFGFD-MRVPVSSYSA-N 0 0 190.239 0.319 10 0 ACAERN CC(C)OCC[NH2+]CC(=O)[O-] 49260717 572750191 /nfs/dbraw/zinc/75/01/91/572750191.db2.gz ZXRLSROVGOCRFH-UHFFFAOYSA-N 0 0 161.201 0.086 10 0 ACAERN COc1ncnc(NCCCO)c1C 85485234 572750216 /nfs/dbraw/zinc/75/02/16/572750216.db2.gz HHYKGLNYQOFVFQ-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN COc1cc(NCCCO)nc(C)n1 85485435 572750345 /nfs/dbraw/zinc/75/03/45/572750345.db2.gz YFNKTAWHSUAOHQ-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN C[C@@H]1CC[C@@H](N2C(=O)CNC2=O)[C@@H]1C 235336971 572750354 /nfs/dbraw/zinc/75/03/54/572750354.db2.gz QAKAYBPSXHEBPJ-BWZBUEFSSA-N 0 0 196.250 0.973 10 0 ACAERN CC1(C)CCC[C@H]1[NH2+][C@H]1CO[N-]C1=O 307635918 572750359 /nfs/dbraw/zinc/75/03/59/572750359.db2.gz SWJYRIJLAFUEHT-JGVFFNPUSA-N 0 0 198.266 0.585 10 0 ACAERN [NH3+][C@H](COCC1CCCC1)C(=O)[O-] 85486837 572750635 /nfs/dbraw/zinc/75/06/35/572750635.db2.gz XNRBMMPQWUYQEZ-MRVPVSSYSA-N 0 0 187.239 0.605 10 0 ACAERN CCOCC(=O)CCC(=O)OCC 85490983 572750681 /nfs/dbraw/zinc/75/06/81/572750681.db2.gz RPAHSULATYKJLK-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN COCCNc1ncnc(OC)c1C 85485188 572750741 /nfs/dbraw/zinc/75/07/41/572750741.db2.gz BUZWBSQVLNSLIN-UHFFFAOYSA-N 0 0 197.238 0.852 10 0 ACAERN C[C@H]1C(=O)CN2C(=O)C[C@@]12C 196889249 572750744 /nfs/dbraw/zinc/75/07/44/572750744.db2.gz HEKXZVACDAPLKC-XNCJUZBTSA-N 0 0 153.181 0.196 10 0 ACAERN CC[C@H](O)CCN[S@](C)=O 307636965 572750745 /nfs/dbraw/zinc/75/07/45/572750745.db2.gz VORODTANEZEZGD-WKEGUHRASA-N 0 0 165.258 0.031 10 0 ACAERN N[C@H](CO)C(=O)OCC1CCCC1 85488439 572750761 /nfs/dbraw/zinc/75/07/61/572750761.db2.gz VIAGKMVVUCICQM-MRVPVSSYSA-N 0 0 187.239 0.039 10 0 ACAERN O=C1C[C@@H]2C[C@H](C1)C(=O)CC2=O 196899705 572750763 /nfs/dbraw/zinc/75/07/63/572750763.db2.gz RGGQKVTXKXCNOF-OLQVQODUSA-N 0 0 166.176 0.514 10 0 ACAERN O[C@H](Cn1cnnc1)C1CC1 70886667 572750898 /nfs/dbraw/zinc/75/08/98/572750898.db2.gz JNJNFTAJVZLEAH-SSDOTTSWSA-N 0 0 153.185 0.049 10 0 ACAERN CC(C)OCC[NH2+]CCCC(=O)[O-] 49259652 572750901 /nfs/dbraw/zinc/75/09/01/572750901.db2.gz CHQRMTYMPXMPRG-UHFFFAOYSA-N 0 0 189.255 0.866 10 0 ACAERN C[C@@H]1CC[C@@](O)(Cc2cn(C)nn2)C1 235335793 572750908 /nfs/dbraw/zinc/75/09/08/572750908.db2.gz FFMSZKKDSXUDMJ-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN CC[C@H](N=[S@@](C)(N)=O)[C@H](C)O 404728779 572750961 /nfs/dbraw/zinc/75/09/61/572750961.db2.gz STFLPOJCDZADPZ-ZJXQECPTSA-N 0 0 180.273 0.117 10 0 ACAERN C[C@H]1C(=O)CN2C(=O)C[C@]12C 196889234 572750984 /nfs/dbraw/zinc/75/09/84/572750984.db2.gz HEKXZVACDAPLKC-YLWLKBPMSA-N 0 0 153.181 0.196 10 0 ACAERN NC(=O)COC1CCC(CO)CC1 236201898 572751062 /nfs/dbraw/zinc/75/10/62/572751062.db2.gz 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/nfs/dbraw/zinc/75/16/65/572751665.db2.gz YYIWWTSAKSMSIS-UTCJRWHESA-N 0 0 185.223 0.178 10 0 ACAERN C=CC(=O)N[C@@](C)(CC)CO 70888333 572751672 /nfs/dbraw/zinc/75/16/72/572751672.db2.gz LEVWGEJDSOSFSJ-QMMMGPOBSA-N 0 0 157.213 0.450 10 0 ACAERN CC(C)N(O)CC(=O)N(C)C 307636660 572751674 /nfs/dbraw/zinc/75/16/74/572751674.db2.gz UVKYZIFXDONHNV-UHFFFAOYSA-N 0 0 160.217 0.174 10 0 ACAERN CON=Cc1nc(C#N)cs1 393488914 572751682 /nfs/dbraw/zinc/75/16/82/572751682.db2.gz YSWSLWIKSYJJKP-UHFFFAOYSA-N 0 0 167.193 0.995 10 0 ACAERN Nc1cnc(NC[C@@H](O)C2CC2)nc1 70882056 572751732 /nfs/dbraw/zinc/75/17/32/572751732.db2.gz OXSIHAIZBNTXKF-MRVPVSSYSA-N 0 0 194.238 0.242 10 0 ACAERN C[C@@H](CCO)CNc1cncc(N)n1 85486017 572753416 /nfs/dbraw/zinc/75/34/16/572753416.db2.gz WJVWGRMFQPYDND-ZETCQYMHSA-N 0 0 196.254 0.489 10 0 ACAERN CCOC(=O)CCC(=O)COC 85490818 572751757 /nfs/dbraw/zinc/75/17/57/572751757.db2.gz IANVTHPTMNKJMH-UHFFFAOYSA-N 0 0 174.196 0.545 10 0 ACAERN CC[C@@](C)(CO)[NH2+]CCCC(=O)[O-] 70900569 572751775 /nfs/dbraw/zinc/75/17/75/572751775.db2.gz RONHHGLUIHOJNG-VIFPVBQESA-N 0 0 189.255 0.602 10 0 ACAERN CC[C@@](C)(CO)N1C(=O)CCCC1=O 70889749 572751805 /nfs/dbraw/zinc/75/18/05/572751805.db2.gz AKKONIXFDRMWLT-JTQLQIEISA-N 0 0 199.250 0.687 10 0 ACAERN CCOC(=O)C(O)=CC(=O)C(C)C 255188754 572751860 /nfs/dbraw/zinc/75/18/60/572751860.db2.gz LILBIWGDLVMGPW-UHFFFAOYSA-N 0 0 185.199 0.548 10 0 ACAERN CC(C)[C@@H](O)C[C@@H](O)CCO 117723101 572751864 /nfs/dbraw/zinc/75/18/64/572751864.db2.gz XZUCPGGEIOAKAP-YUMQZZPRSA-N 0 0 162.229 0.137 10 0 ACAERN CCCOc1cc(NCCO)ncn1 85485644 572751971 /nfs/dbraw/zinc/75/19/71/572751971.db2.gz XYVALCDXQRDRRM-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN [NH3+]C[C@@H](OCC1CCCC1)C(=O)[O-] 85490488 572753458 /nfs/dbraw/zinc/75/34/58/572753458.db2.gz SJDBZISMZDFSRD-MRVPVSSYSA-N 0 0 187.239 0.605 10 0 ACAERN CC(C)CCOCCNN 49265325 572752000 /nfs/dbraw/zinc/75/20/00/572752000.db2.gz BEMBPEMKWDGAMO-UHFFFAOYSA-N 0 0 146.234 0.512 10 0 ACAERN CC/C=C\CCONC(N)=O 307909277 572752026 /nfs/dbraw/zinc/75/20/26/572752026.db2.gz VFRXXIAOACPUDI-ARJAWSKDSA-N 0 0 158.201 0.943 10 0 ACAERN C[C@](N)(C[NH3+])Oc1cccc(C=O)c1 238503618 572752156 /nfs/dbraw/zinc/75/21/56/572752156.db2.gz STXNBDBZMVRISQ-SNVBAGLBSA-N 0 0 194.234 0.512 10 0 ACAERN CCOc1ncnc(NCCO)c1C 85485233 572752167 /nfs/dbraw/zinc/75/21/67/572752167.db2.gz ZBIKURPZYWWMOM-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN COC1CC([C@@H]2CC(=O)N[C@@H]2C)C1 714544533 572752215 /nfs/dbraw/zinc/75/22/15/572752215.db2.gz LFXUHFQUQBXPQN-MDVIFZSFSA-N 0 0 183.251 0.936 10 0 ACAERN COC/C=C\[C@@H](C)NC(=O)OC 307911407 572752220 /nfs/dbraw/zinc/75/22/20/572752220.db2.gz IAZNQFXTWGBKKE-IQXGSHKSSA-N 0 0 173.212 0.934 10 0 ACAERN CC[C@@H](O)CCN[S@](C)=O 307636962 572752256 /nfs/dbraw/zinc/75/22/56/572752256.db2.gz VORODTANEZEZGD-LDWIPMOCSA-N 0 0 165.258 0.031 10 0 ACAERN CC[C@@](C)(CO)N1C(=O)C[C@H](C)C1=O 70889647 572752274 /nfs/dbraw/zinc/75/22/74/572752274.db2.gz WJWYIEBMOPVTTJ-XVKPBYJWSA-N 0 0 199.250 0.542 10 0 ACAERN CC(C)[C@H](O)C[C@@H](O)CCO 117723103 572752322 /nfs/dbraw/zinc/75/23/22/572752322.db2.gz XZUCPGGEIOAKAP-JGVFFNPUSA-N 0 0 162.229 0.137 10 0 ACAERN C[C@]([NH3+])(CCO)c1ccncc1CO 238502983 572752464 /nfs/dbraw/zinc/75/24/64/572752464.db2.gz MHURZKGIUZMNDU-JTQLQIEISA-N 0 0 196.250 0.130 10 0 ACAERN C[C@H]1CCC(=O)N1CCOCCO 308112559 572752475 /nfs/dbraw/zinc/75/24/75/572752475.db2.gz PXOQADAXXZZLCI-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN N[C@@H](CO)C(=O)OCC1CCCC1 85488442 572752482 /nfs/dbraw/zinc/75/24/82/572752482.db2.gz VIAGKMVVUCICQM-QMMMGPOBSA-N 0 0 187.239 0.039 10 0 ACAERN Cc1sc(=O)n(CCCO)c1C 70915339 572752536 /nfs/dbraw/zinc/75/25/36/572752536.db2.gz FMWFTOQBIKOCCV-UHFFFAOYSA-N 0 0 187.264 0.909 10 0 ACAERN C[C@](N)(C[NH3+])Oc1ccc(C=O)cc1 238503581 572752640 /nfs/dbraw/zinc/75/26/40/572752640.db2.gz UPRPPKMIBGCVCR-SNVBAGLBSA-N 0 0 194.234 0.512 10 0 ACAERN CC(C)NC(=O)CC[S@](C)=O 307637059 572752672 /nfs/dbraw/zinc/75/26/72/572752672.db2.gz VSARDIISTZGOML-NSHDSACASA-N 0 0 177.269 0.280 10 0 ACAERN Nc1cnc(NC[C@H](O)C2CC2)nc1 70882047 572752683 /nfs/dbraw/zinc/75/26/83/572752683.db2.gz OXSIHAIZBNTXKF-QMMMGPOBSA-N 0 0 194.238 0.242 10 0 ACAERN CC(C)[C@@H](O)C[C@H](O)CCO 117723106 572752762 /nfs/dbraw/zinc/75/27/62/572752762.db2.gz XZUCPGGEIOAKAP-SFYZADRCSA-N 0 0 162.229 0.137 10 0 ACAERN [NH3+][C@@H](COCC1CCCC1)C(=O)[O-] 85486836 572752897 /nfs/dbraw/zinc/75/28/97/572752897.db2.gz XNRBMMPQWUYQEZ-QMMMGPOBSA-N 0 0 187.239 0.605 10 0 ACAERN CCCCOCCNN 49261773 572752958 /nfs/dbraw/zinc/75/29/58/572752958.db2.gz SATFFQJJEXVMIR-UHFFFAOYSA-N 0 0 132.207 0.266 10 0 ACAERN C[C@]([NH3+])(CCO)c1ccc(CO)cn1 238501327 572752955 /nfs/dbraw/zinc/75/29/55/572752955.db2.gz FHXKVDYZYIBDNJ-JTQLQIEISA-N 0 0 196.250 0.130 10 0 ACAERN C[C@@H]1CC[C@](O)(Cc2cn(C)nn2)C1 235336511 572752964 /nfs/dbraw/zinc/75/29/64/572752964.db2.gz FFMSZKKDSXUDMJ-PSASIEDQSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H](CCCO)[NH2+]C/C=C\C(=O)[O-] 308112398 572752992 /nfs/dbraw/zinc/75/29/92/572752992.db2.gz ZDWMXQGNDNXYQA-YAPUSRSVSA-N 0 0 187.239 0.378 10 0 ACAERN C[C@H](O)/C=C/c1cnnn1C 307637111 572753017 /nfs/dbraw/zinc/75/30/17/572753017.db2.gz VZUFLJHKOMQSPU-YUDCMIJISA-N 0 0 153.185 0.209 10 0 ACAERN COC/C=C\[C@H](C)NC(=O)OC 307911408 572753207 /nfs/dbraw/zinc/75/32/07/572753207.db2.gz IAZNQFXTWGBKKE-MJSGSUOKSA-N 0 0 173.212 0.934 10 0 ACAERN CNCC(=O)OCC1CCCC1 85488475 572753224 /nfs/dbraw/zinc/75/32/24/572753224.db2.gz IGELUDZFYTXDOF-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN [NH3+]C[C@H](OCC1CCCC1)C(=O)[O-] 85490478 572753239 /nfs/dbraw/zinc/75/32/39/572753239.db2.gz SJDBZISMZDFSRD-QMMMGPOBSA-N 0 0 187.239 0.605 10 0 ACAERN CCc1ncc(C(N)=O)[nH]1 39063739 572753276 /nfs/dbraw/zinc/75/32/76/572753276.db2.gz MKBCRCRCWRJYSH-UHFFFAOYSA-N 0 0 139.158 0.071 10 0 ACAERN COc1nc(OC)c(CNN)s1 308110850 572753293 /nfs/dbraw/zinc/75/32/93/572753293.db2.gz JZAJMPAFHREEHE-UHFFFAOYSA-N 0 0 189.240 0.124 10 0 ACAERN CC(C)[C@H](O)C[C@H](O)CCO 117723109 572753450 /nfs/dbraw/zinc/75/34/50/572753450.db2.gz XZUCPGGEIOAKAP-HTQZYQBOSA-N 0 0 162.229 0.137 10 0 ACAERN CCOC(=O)CCc1nccn1C 85491042 572753312 /nfs/dbraw/zinc/75/33/12/572753312.db2.gz FRWWPPXXPQMXJH-UHFFFAOYSA-N 0 0 182.223 0.916 10 0 ACAERN Cc1cccnc1C[C@@H]([NH3+])CC(=O)[O-] 238506490 572753358 /nfs/dbraw/zinc/75/33/58/572753358.db2.gz GSUQNNRKGSDWGI-MRVPVSSYSA-N 0 0 194.234 0.735 10 0 ACAERN Cn1ncc(Cl)c1C=NN 393491781 572753389 /nfs/dbraw/zinc/75/33/89/572753389.db2.gz VKXDURMSPTTZBF-UHFFFAOYSA-N 0 0 158.592 0.366 10 0 ACAERN COC(=O)NC[C@@H](O)C1CC1 70883675 572753392 /nfs/dbraw/zinc/75/33/92/572753392.db2.gz VDEVNCOIQCOTMZ-ZCFIWIBFSA-N 0 0 159.185 0.113 10 0 ACAERN COC(=O)COc1ccncc1N 308112267 572753395 /nfs/dbraw/zinc/75/33/95/572753395.db2.gz ZACOJGFQRZNECA-UHFFFAOYSA-N 0 0 182.179 0.216 10 0 ACAERN Cn1cccc1CCC(=O)CC(N)=O 238509841 572753470 /nfs/dbraw/zinc/75/34/70/572753470.db2.gz FOWMRJJTQISAGE-UHFFFAOYSA-N 0 0 194.234 0.402 10 0 ACAERN CC/C=C/CCONC(N)=O 307909278 572753580 /nfs/dbraw/zinc/75/35/80/572753580.db2.gz VFRXXIAOACPUDI-ONEGZZNKSA-N 0 0 158.201 0.943 10 0 ACAERN C=CC(=O)NCCC/C=C/CO 307909140 572753620 /nfs/dbraw/zinc/75/36/20/572753620.db2.gz CVYUWHXXAIDJMZ-GQCTYLIASA-N 0 0 169.224 0.617 10 0 ACAERN C[C@@H]1CC[C@](O)(Cc2nnn(C)n2)C1 235336734 572753647 /nfs/dbraw/zinc/75/36/47/572753647.db2.gz URPZLFBLEVKINU-VXNVDRBHSA-N 0 0 196.254 0.304 10 0 ACAERN C[C@@H]1CC[C@@](O)(Cc2nnn(C)n2)C1 235336050 572753659 /nfs/dbraw/zinc/75/36/59/572753659.db2.gz URPZLFBLEVKINU-APPZFPTMSA-N 0 0 196.254 0.304 10 0 ACAERN O[C@@H](Cn1cnnc1)C1CC1 70886665 572753709 /nfs/dbraw/zinc/75/37/09/572753709.db2.gz JNJNFTAJVZLEAH-ZETCQYMHSA-N 0 0 153.185 0.049 10 0 ACAERN C[C@@H](O)/C=C/c1cnnn1C 307637110 572753736 /nfs/dbraw/zinc/75/37/36/572753736.db2.gz VZUFLJHKOMQSPU-FCJGRKLLSA-N 0 0 153.185 0.209 10 0 ACAERN C[C@@H]1CCC(=O)N1CCOCCO 308112558 572753747 /nfs/dbraw/zinc/75/37/47/572753747.db2.gz PXOQADAXXZZLCI-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN CC[C@](C)(CO)N1C(=O)CCC1=O 70889684 572753773 /nfs/dbraw/zinc/75/37/73/572753773.db2.gz JTRCDXMLFKPBAM-SECBINFHSA-N 0 0 185.223 0.296 10 0 ACAERN C=C/C=C/CCNC(=O)C[NH3+] 713493499 572753808 /nfs/dbraw/zinc/75/38/08/572753808.db2.gz RQYKKTCPXCVYST-ONEGZZNKSA-N 0 0 154.213 0.194 10 0 ACAERN C[C@H](CCCO)[NH2+]C/C=C\C(=O)[O-] 308112399 572753847 /nfs/dbraw/zinc/75/38/47/572753847.db2.gz ZDWMXQGNDNXYQA-ZTHSNPKKSA-N 0 0 187.239 0.378 10 0 ACAERN COC(=O)NC[C@H](O)C1CC1 70883669 572753852 /nfs/dbraw/zinc/75/38/52/572753852.db2.gz VDEVNCOIQCOTMZ-LURJTMIESA-N 0 0 159.185 0.113 10 0 ACAERN CC[C@](C)(CO)N1C(=O)CCCC1=O 70889756 572753874 /nfs/dbraw/zinc/75/38/74/572753874.db2.gz AKKONIXFDRMWLT-SNVBAGLBSA-N 0 0 199.250 0.687 10 0 ACAERN C=CC(=O)N[C@](C)(CC)CO 70888336 572754073 /nfs/dbraw/zinc/75/40/73/572754073.db2.gz LEVWGEJDSOSFSJ-MRVPVSSYSA-N 0 0 157.213 0.450 10 0 ACAERN CC[C@@](C)(CO)N1C(=O)CCC1=O 70889680 572754089 /nfs/dbraw/zinc/75/40/89/572754089.db2.gz JTRCDXMLFKPBAM-VIFPVBQESA-N 0 0 185.223 0.296 10 0 ACAERN C[C@@H]1C[N@H+](C)CC[C@@H]1N/C=C/C(=O)[O-] 235335525 572754136 /nfs/dbraw/zinc/75/41/36/572754136.db2.gz VAHTYVUIHFKHFD-ZHBVTVBMSA-N 0 0 198.266 0.515 10 0 ACAERN O[C@H](CNCC(F)(F)F)C1CC1 70885085 572754159 /nfs/dbraw/zinc/75/41/59/572754159.db2.gz XKTBMADUDVOOEG-ZCFIWIBFSA-N 0 0 183.173 0.909 10 0 ACAERN CC[C@H](O)CCN[S@@](C)=O 307636964 572754442 /nfs/dbraw/zinc/75/44/42/572754442.db2.gz VORODTANEZEZGD-QUBYGPBYSA-N 0 0 165.258 0.031 10 0 ACAERN C/C=C\CN1CCO[C@@H](CO)C1 307909836 572754544 /nfs/dbraw/zinc/75/45/44/572754544.db2.gz SAQDXIYFZSQDLB-PKRMOACSSA-N 0 0 171.240 0.256 10 0 ACAERN CC[C@@H](O)CCN[S@@](C)=O 307636963 572754583 /nfs/dbraw/zinc/75/45/83/572754583.db2.gz VORODTANEZEZGD-LHLIQPBNSA-N 0 0 165.258 0.031 10 0 ACAERN C[C@@H](O)c1cnnn1CCCF 308112322 572754590 /nfs/dbraw/zinc/75/45/90/572754590.db2.gz KTJXXUZYFVJJRC-ZCFIWIBFSA-N 0 0 173.191 0.691 10 0 ACAERN CC(C)NC(=O)CC[S@@](C)=O 307637057 572754609 /nfs/dbraw/zinc/75/46/09/572754609.db2.gz VSARDIISTZGOML-LLVKDONJSA-N 0 0 177.269 0.280 10 0 ACAERN CO[C@H]1CCC[C@H]1Nc1nnc(N)o1 234820611 572754704 /nfs/dbraw/zinc/75/47/04/572754704.db2.gz XGSAZEPMPFXPRL-RITPCOANSA-N 0 0 198.226 0.631 10 0 ACAERN CC[C@](C)(CO)NC(=O)OC 70888402 572754671 /nfs/dbraw/zinc/75/46/71/572754671.db2.gz HZKGYUJVXQQJQR-SSDOTTSWSA-N 0 0 161.201 0.503 10 0 ACAERN C/C=C\[C@@H]1C[C@@]1(N)C(=O)OCC 307909591 572754712 /nfs/dbraw/zinc/75/47/12/572754712.db2.gz DBDCSPBTWDMCRW-IAVIKXIUSA-N 0 0 169.224 0.843 10 0 ACAERN CCC1([C@H](COC)NN)CC1 307909937 572754750 /nfs/dbraw/zinc/75/47/50/572754750.db2.gz VOKHSVMAFSFXGH-ZETCQYMHSA-N 0 0 158.245 0.655 10 0 ACAERN COc1ccc(OC(=O)CO)cc1 167494534 572754783 /nfs/dbraw/zinc/75/47/83/572754783.db2.gz CLMMSZOSXMOJOF-UHFFFAOYSA-N 0 0 182.175 0.593 10 0 ACAERN CC(C)[C@H](O)[C@@H](C)/C=C\C(N)=O 307909460 572754877 /nfs/dbraw/zinc/75/48/77/572754877.db2.gz WTDZQJYQCKUXMW-ONBFMSMFSA-N 0 0 171.240 0.681 10 0 ACAERN O=c1cc[nH]n1Cc1ccccn1 196892663 572754930 /nfs/dbraw/zinc/75/49/30/572754930.db2.gz CBPBCVDQVCXFMP-UHFFFAOYSA-N 0 0 175.191 0.800 10 0 ACAERN COC(=O)c1nc(C)n(C2CC2)c1N 234561047 572754943 /nfs/dbraw/zinc/75/49/43/572754943.db2.gz NGUNCVSMZSEEEG-UHFFFAOYSA-N 0 0 195.222 0.895 10 0 ACAERN COC(=O)c1cnc(NN(C)C)cn1 234561032 572754999 /nfs/dbraw/zinc/75/49/99/572754999.db2.gz FRFBKCCIWSFRRQ-UHFFFAOYSA-N 0 0 196.210 0.152 10 0 ACAERN C/C=C\CN1CCO[C@H](CO)C1 307909838 572755022 /nfs/dbraw/zinc/75/50/22/572755022.db2.gz SAQDXIYFZSQDLB-XADBCAIWSA-N 0 0 171.240 0.256 10 0 ACAERN O=C1OC[C@@H]2CC[C@H](O)C[C@H]12 299846114 572755032 /nfs/dbraw/zinc/75/50/32/572755032.db2.gz JUWXVUUDMQADMC-ACZMJKKPSA-N 0 0 156.181 0.320 10 0 ACAERN CC(C)OC(=S)SCC(N)=O 307909994 572755090 /nfs/dbraw/zinc/75/50/90/572755090.db2.gz VRTWEQHAXWWDTR-UHFFFAOYSA-N 0 0 193.293 0.915 10 0 ACAERN CNC(=O)/C=C/C(F)(F)F 299841468 572755109 /nfs/dbraw/zinc/75/51/09/572755109.db2.gz ZYQHEXJMHWVOTD-NSCUHMNNSA-N 0 0 153.103 0.851 10 0 ACAERN CCC1([C@@H](COC)NN)CC1 307909934 572755146 /nfs/dbraw/zinc/75/51/46/572755146.db2.gz VOKHSVMAFSFXGH-SSDOTTSWSA-N 0 0 158.245 0.655 10 0 ACAERN COCCSCCC[C@@H](O)CO 308113734 572755154 /nfs/dbraw/zinc/75/51/54/572755154.db2.gz LJVYEDXMOGPVRC-MRVPVSSYSA-N 0 0 194.296 0.499 10 0 ACAERN CC(C)[C@H](O)[C@H](C)/C=C\C(N)=O 307909459 572755180 /nfs/dbraw/zinc/75/51/80/572755180.db2.gz WTDZQJYQCKUXMW-NRTJZSHXSA-N 0 0 171.240 0.681 10 0 ACAERN C[C@H](CCO)[C@@H](O)CCCO 307909683 572755226 /nfs/dbraw/zinc/75/52/26/572755226.db2.gz GIZQMZAUTVDGGE-SFYZADRCSA-N 0 0 162.229 0.138 10 0 ACAERN C/C=C\[C@@H]1C[C@]1(N)C(=O)OCC 307909592 572755357 /nfs/dbraw/zinc/75/53/57/572755357.db2.gz DBDCSPBTWDMCRW-VFRZGLIOSA-N 0 0 169.224 0.843 10 0 ACAERN C[NH+](C)C(C)(C)CN/C=C\C(=O)[O-] 308114569 572755401 /nfs/dbraw/zinc/75/54/01/572755401.db2.gz PEMAAOONVYJHIY-WAYWQWQTSA-N 0 0 186.255 0.515 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCCO1 308115363 572755524 /nfs/dbraw/zinc/75/55/24/572755524.db2.gz QPOSGEDWMCOVRL-LGYSABEFSA-N 0 0 185.223 0.442 10 0 ACAERN [NH3+]CCC[NH2+]Cc1ccoc1C(=O)[O-] 236209211 572755546 /nfs/dbraw/zinc/75/55/46/572755546.db2.gz XTHLXDOQDOFRHF-UHFFFAOYSA-N 0 0 198.222 0.416 10 0 ACAERN C[C@@H]1OCC[C@@H]1N(C)c1nnc(N)o1 235337689 572755606 /nfs/dbraw/zinc/75/56/06/572755606.db2.gz ZLIPLTGTVGGCIS-WDSKDSINSA-N 0 0 198.226 0.265 10 0 ACAERN CN[C@H](COCCOC)C(F)F 308113301 572755628 /nfs/dbraw/zinc/75/56/28/572755628.db2.gz LEMAXBLCZHKFGE-ZCFIWIBFSA-N 0 0 183.198 0.503 10 0 ACAERN CCC(C(=O)OC)=C(C)NCCO 211244409 572755710 /nfs/dbraw/zinc/75/57/10/572755710.db2.gz DDKBARTXFBFMEU-FPLPWBNLSA-N 0 0 187.239 0.425 10 0 ACAERN COC(=O)c1cnc(NO)cn1 234561136 572755741 /nfs/dbraw/zinc/75/57/41/572755741.db2.gz DWUYGNCEJDIBLZ-UHFFFAOYSA-N 0 0 169.140 0.064 10 0 ACAERN C[C@H](O)/C=C\c1cnnn1C 394930869 572755784 /nfs/dbraw/zinc/75/57/84/572755784.db2.gz VZUFLJHKOMQSPU-SYDCGGLASA-N 0 0 153.185 0.209 10 0 ACAERN C[Si](C)(C)CCOC(=O)C(O)O 238523974 572755840 /nfs/dbraw/zinc/75/58/40/572755840.db2.gz WEJUOEFOLXANGK-UHFFFAOYSA-N 0 0 192.287 0.179 10 0 ACAERN Cc1cccc(C[C@@H]([NH3+])CC(=O)[O-])n1 238522510 572755849 /nfs/dbraw/zinc/75/58/49/572755849.db2.gz DCGOEWNOMIBOMK-MRVPVSSYSA-N 0 0 194.234 0.735 10 0 ACAERN Cn1c(=S)[nH]cc(O)c1=O 238523946 572756099 /nfs/dbraw/zinc/75/60/99/572756099.db2.gz FFKPSYMGCYRIHU-UHFFFAOYSA-N 0 0 158.182 0.148 10 0 ACAERN Cc1cc(CC(=O)[C@@H](C)O)n(C)n1 235254588 572756109 /nfs/dbraw/zinc/75/61/09/572756109.db2.gz XXOWPZOTBIDREB-SSDOTTSWSA-N 0 0 182.223 0.221 10 0 ACAERN C[C@@H]1CCC[C@]1(O)Cc1cn(C)nn1 235255106 572756210 /nfs/dbraw/zinc/75/62/10/572756210.db2.gz IYESUNJFSGOXRV-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN CNc1nccc(N[C@@H](C)[C@@H](C)O)n1 307638890 572756271 /nfs/dbraw/zinc/75/62/71/572756271.db2.gz YWZBSQOZIQGSKT-NKWVEPMBSA-N 0 0 196.254 0.700 10 0 ACAERN C/C=C\C(=O)NCC1(CCO)CC1 308113743 572756290 /nfs/dbraw/zinc/75/62/90/572756290.db2.gz SHWUQZQSKVVHAF-IHWYPQMZSA-N 0 0 183.251 0.841 10 0 ACAERN C[C@@H]1CCC[C@]1(O)Cc1nnn(C)n1 235255194 572756300 /nfs/dbraw/zinc/75/63/00/572756300.db2.gz ITHBHQSVUDPUOB-APPZFPTMSA-N 0 0 196.254 0.304 10 0 ACAERN CNc1nccc(N[C@H](C)[C@@H](C)O)n1 307638891 572756360 /nfs/dbraw/zinc/75/63/60/572756360.db2.gz YWZBSQOZIQGSKT-RNFRBKRXSA-N 0 0 196.254 0.700 10 0 ACAERN COC(=O)C=CNCc1ccon1 308115161 572756386 /nfs/dbraw/zinc/75/63/86/572756386.db2.gz PZEOFUGQYWRHSE-RQOWECAXSA-N 0 0 182.179 0.451 10 0 ACAERN CCCCC[NH2+]C[C@H](O)C(=O)[O-] 308113676 572756464 /nfs/dbraw/zinc/75/64/64/572756464.db2.gz LJJGKGOUSLBUIN-ZETCQYMHSA-N 0 0 175.228 0.212 10 0 ACAERN Cc1cccc(COCCO)n1 238521489 572756598 /nfs/dbraw/zinc/75/65/98/572756598.db2.gz WLIKZIIOKZXIIA-UHFFFAOYSA-N 0 0 167.208 0.899 10 0 ACAERN COCCSCCC[C@H](O)CO 308113745 572756625 /nfs/dbraw/zinc/75/66/25/572756625.db2.gz LJVYEDXMOGPVRC-QMMMGPOBSA-N 0 0 194.296 0.499 10 0 ACAERN CNc1nccc(N[C@H](C)[C@H](C)O)n1 307638892 572756659 /nfs/dbraw/zinc/75/66/59/572756659.db2.gz YWZBSQOZIQGSKT-RQJHMYQMSA-N 0 0 196.254 0.700 10 0 ACAERN C=C/C=C\CCNC(=O)C[NH3+] 713493495 572756675 /nfs/dbraw/zinc/75/66/75/572756675.db2.gz RQYKKTCPXCVYST-ARJAWSKDSA-N 0 0 154.213 0.194 10 0 ACAERN C[C@@H](O)c1noc(-c2cn(C)cn2)n1 235252180 572756726 /nfs/dbraw/zinc/75/67/26/572756726.db2.gz ZADDCZATXZOSIY-RXMQYKEDSA-N 0 0 194.194 0.523 10 0 ACAERN Cc1cnoc1C(=O)N(C)C[C@H](C)O 85502459 572759094 /nfs/dbraw/zinc/75/90/94/572759094.db2.gz JTZYTWQPODUZSL-ZETCQYMHSA-N 0 0 198.222 0.436 10 0 ACAERN C[C@@H]1OCC[C@@H]1[NH2+]C/C=C\C(=O)[O-] 308114537 572756784 /nfs/dbraw/zinc/75/67/84/572756784.db2.gz OWCUIYBMIRWWHJ-YWUCGTOHSA-N 0 0 185.223 0.394 10 0 ACAERN C[C@@H](O)CN(C)c1cc(N)ns1 235254287 572756792 /nfs/dbraw/zinc/75/67/92/572756792.db2.gz TWFKTZHTYUTJQI-RXMQYKEDSA-N 0 0 187.268 0.542 10 0 ACAERN Cc1cccc(C[C@H]([NH3+])CC(=O)[O-])n1 238523322 572756797 /nfs/dbraw/zinc/75/67/97/572756797.db2.gz DCGOEWNOMIBOMK-QMMMGPOBSA-N 0 0 194.234 0.735 10 0 ACAERN CO[C@H]1CCCC[C@@]12CC(=O)NC2=O 234825464 572756852 /nfs/dbraw/zinc/75/68/52/572756852.db2.gz KXVAPQFCFZLGDY-OIBJUYFYSA-N 0 0 197.234 0.608 10 0 ACAERN CCC[C@H](C)N1CCNCC1=O 70918426 572757026 /nfs/dbraw/zinc/75/70/26/572757026.db2.gz IESDCRAYRYWARA-QMMMGPOBSA-N 0 0 170.256 0.607 10 0 ACAERN C[C@@H](O)C(=O)CC1CCOCC1 235252583 572757039 /nfs/dbraw/zinc/75/70/39/572757039.db2.gz VVSHAOPXPBZSON-SSDOTTSWSA-N 0 0 172.224 0.753 10 0 ACAERN CCCCC[NH2+]C[C@@H](O)C(=O)[O-] 308113671 572757078 /nfs/dbraw/zinc/75/70/78/572757078.db2.gz LJJGKGOUSLBUIN-SSDOTTSWSA-N 0 0 175.228 0.212 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1ccnc(N)n1 235338164 572757109 /nfs/dbraw/zinc/75/71/09/572757109.db2.gz HOVIOAJHQVPMIE-PHDIDXHHSA-N 0 0 199.279 0.920 10 0 ACAERN COCCCC[NH2+]C/C=C\C(=O)[O-] 308115093 572757129 /nfs/dbraw/zinc/75/71/29/572757129.db2.gz PRKDVDLSAXTCEU-PLNGDYQASA-N 0 0 187.239 0.643 10 0 ACAERN O=C1CCCCC[C@H]1CN1CC(O)C1 307638584 572757239 /nfs/dbraw/zinc/75/72/39/572757239.db2.gz YEDRTYYVJCOKAZ-VIFPVBQESA-N 0 0 197.278 0.812 10 0 ACAERN CCC[C@@H](C)N1CCNCC1=O 70918424 572757292 /nfs/dbraw/zinc/75/72/92/572757292.db2.gz IESDCRAYRYWARA-MRVPVSSYSA-N 0 0 170.256 0.607 10 0 ACAERN CC[C@H](O)CCNC=CC(=O)OC 308115141 572757329 /nfs/dbraw/zinc/75/73/29/572757329.db2.gz PWLANWNEFUTGLA-TVSKSKRASA-N 0 0 187.239 0.424 10 0 ACAERN COC(=O)C=CNc1cnn(C)c1 308113592 572757344 /nfs/dbraw/zinc/75/73/44/572757344.db2.gz MPQUJXRDWZYIMX-ARJAWSKDSA-N 0 0 181.195 0.519 10 0 ACAERN O=C1CCCCC[C@@H]1CN1CC(O)C1 307638583 572757367 /nfs/dbraw/zinc/75/73/67/572757367.db2.gz YEDRTYYVJCOKAZ-SECBINFHSA-N 0 0 197.278 0.812 10 0 ACAERN CNc1nccc(N[C@@H](C)[C@H](C)O)n1 307638889 572757384 /nfs/dbraw/zinc/75/73/84/572757384.db2.gz YWZBSQOZIQGSKT-BQBZGAKWSA-N 0 0 196.254 0.700 10 0 ACAERN Cc1cnoc1C(=O)NCC[C@H](C)O 85502479 572757465 /nfs/dbraw/zinc/75/74/65/572757465.db2.gz PIGUYUILDLHGJR-ZETCQYMHSA-N 0 0 198.222 0.484 10 0 ACAERN C/C=C\C(=O)N1CC[C@@H](CCO)C1 308113750 572757498 /nfs/dbraw/zinc/75/74/98/572757498.db2.gz SITAEKYRPPRDCL-XADBCAIWSA-N 0 0 183.251 0.793 10 0 ACAERN CCOCCCNC=CC(=O)OC 308114535 572757564 /nfs/dbraw/zinc/75/75/64/572757564.db2.gz OVLNAMGDCZSVMJ-ALCCZGGFSA-N 0 0 187.239 0.689 10 0 ACAERN CC[C@@H](O)CCNC=CC(=O)OC 308115139 572757702 /nfs/dbraw/zinc/75/77/02/572757702.db2.gz PWLANWNEFUTGLA-GRKOMRHMSA-N 0 0 187.239 0.424 10 0 ACAERN COC(=O)C=CNCC(F)F 234561820 572757730 /nfs/dbraw/zinc/75/77/30/572757730.db2.gz NKQUBXGQIDJCMU-NSCUHMNNSA-N 0 0 165.139 0.528 10 0 ACAERN C[C@@H](O)CN(C)c1ccc(N)c(N)c1 235257031 572757850 /nfs/dbraw/zinc/75/78/50/572757850.db2.gz OKXHGJNPXDZSFW-SSDOTTSWSA-N 0 0 195.266 0.668 10 0 ACAERN [NH3+]CCCNCc1occc1C(=O)[O-] 236210147 572757829 /nfs/dbraw/zinc/75/78/29/572757829.db2.gz HRPORKWAVOABIP-UHFFFAOYSA-N 0 0 198.222 0.416 10 0 ACAERN C[C@@H](O)C1(Cc2ncnn2C)CC1 235256405 572757856 /nfs/dbraw/zinc/75/78/56/572757856.db2.gz HSTWMIMTXFXIAC-SSDOTTSWSA-N 0 0 181.239 0.519 10 0 ACAERN C[C@@H](O)C1(Cc2cn(C)nn2)CC1 235255662 572757973 /nfs/dbraw/zinc/75/79/73/572757973.db2.gz GJGWGCJRGMUVKX-SSDOTTSWSA-N 0 0 181.239 0.519 10 0 ACAERN [NH3+]CC[C@H](O)c1ccc(C(=O)[O-])o1 236211685 572758574 /nfs/dbraw/zinc/75/85/74/572758574.db2.gz MJWDAHFCSGURKE-YFKPBYRVSA-N 0 0 185.179 0.360 10 0 ACAERN NN[C@@H](CC1CC1)c1cn[nH]c1 308116343 572758195 /nfs/dbraw/zinc/75/81/95/572758195.db2.gz MRAAOVZUZUITER-QMMMGPOBSA-N 0 0 166.228 0.714 10 0 ACAERN Cc1cnoc1C(=O)N(C)C[C@@H](C)O 85502458 572758259 /nfs/dbraw/zinc/75/82/59/572758259.db2.gz JTZYTWQPODUZSL-SSDOTTSWSA-N 0 0 198.222 0.436 10 0 ACAERN COC(=O)C=CNCC1(O)CCC1 234562718 572758348 /nfs/dbraw/zinc/75/83/48/572758348.db2.gz PGAAGNZVDQHVTH-ZZXKWVIFSA-N 0 0 185.223 0.178 10 0 ACAERN C/C=C\[C@H](O)[C@H](C)C(=O)OC 307912091 572758372 /nfs/dbraw/zinc/75/83/72/572758372.db2.gz JEHGEKPSUMDBCP-WDBURRJTSA-N 0 0 158.197 0.733 10 0 ACAERN CCOC[C@H](O)Cn1cccc1 308116410 572758407 /nfs/dbraw/zinc/75/84/07/572758407.db2.gz MSDOQOKEYWKBJZ-SECBINFHSA-N 0 0 169.224 0.886 10 0 ACAERN CCC[C@@H](O)CC(=O)N1CC1 307921811 572758440 /nfs/dbraw/zinc/75/84/40/572758440.db2.gz MCUDTGKITIWAJX-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN COCCOC[C@H](N)C(F)F 307921056 572758472 /nfs/dbraw/zinc/75/84/72/572758472.db2.gz KXNBKXBDLRRCCN-YFKPBYRVSA-N 0 0 169.171 0.242 10 0 ACAERN CCOCCOC1CC(O)C1 85508541 572758489 /nfs/dbraw/zinc/75/84/89/572758489.db2.gz ADUUDTUQKLSWHY-UHFFFAOYSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@@H]1CCC[C@H](N2CCNCC2=O)C1 70936804 572758507 /nfs/dbraw/zinc/75/85/07/572758507.db2.gz ZKFXSMGXKPCOPB-ZJUUUORDSA-N 0 0 196.294 0.997 10 0 ACAERN CC[C@H](CO)NC(=O)c1oncc1C 85502428 572758526 /nfs/dbraw/zinc/75/85/26/572758526.db2.gz BONSZTBHTMJZJS-SSDOTTSWSA-N 0 0 198.222 0.484 10 0 ACAERN C[C@@H](CC1CC1)N1CCNCC1=O 70936998 572758640 /nfs/dbraw/zinc/75/86/40/572758640.db2.gz KZNZZMRNTISNML-QMMMGPOBSA-N 0 0 182.267 0.607 10 0 ACAERN Cc1cnoc1C(=O)NCCCO 85502426 572758643 /nfs/dbraw/zinc/75/86/43/572758643.db2.gz UAZPBQFIKSYUCR-UHFFFAOYSA-N 0 0 184.195 0.095 10 0 ACAERN C[C@H]([NH2+][C@H]1CN2CCC1CC2)C(=O)[O-] 49355664 572758713 /nfs/dbraw/zinc/75/87/13/572758713.db2.gz HLJRSXSMBKATEW-CBAPKCEASA-N 0 0 198.266 0.143 10 0 ACAERN COc1coc([C@H]([NH3+])CC(=O)[O-])c1 308111239 572758716 /nfs/dbraw/zinc/75/87/16/572758716.db2.gz XLEYLMZFSMWPOO-ZCFIWIBFSA-N 0 0 185.179 0.763 10 0 ACAERN COc1c[nH]cc1[C@@H]([NH3+])CC(=O)[O-] 308111202 572758726 /nfs/dbraw/zinc/75/87/26/572758726.db2.gz WZPKISIFRRDPCM-LURJTMIESA-N 0 0 184.195 0.498 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1cnc(N)cn1 235338934 572758730 /nfs/dbraw/zinc/75/87/30/572758730.db2.gz YGJGMQLFSPUVMA-PHDIDXHHSA-N 0 0 199.279 0.920 10 0 ACAERN CC(C)OCCOC1CC(O)C1 85509127 572758846 /nfs/dbraw/zinc/75/88/46/572758846.db2.gz BGCMJJRKOANJKP-UHFFFAOYSA-N 0 0 174.240 0.951 10 0 ACAERN CC[C@H](C)NS(=O)(=O)CCF 393478377 572758861 /nfs/dbraw/zinc/75/88/61/572758861.db2.gz IJOVOIRQHWIJPQ-LURJTMIESA-N 0 0 183.248 0.674 10 0 ACAERN COCCO[C@@H]1C[C@H](O)C1(C)C 85508890 572759234 /nfs/dbraw/zinc/75/92/34/572759234.db2.gz SWKAMGXEPTZCML-JGVFFNPUSA-N 0 0 174.240 0.809 10 0 ACAERN COCCO[C@H]1C[C@H](O)C1(C)C 85508884 572758938 /nfs/dbraw/zinc/75/89/38/572758938.db2.gz SWKAMGXEPTZCML-YUMQZZPRSA-N 0 0 174.240 0.809 10 0 ACAERN Cc1cnoc1C(=O)N(C)CCO 85502447 572758959 /nfs/dbraw/zinc/75/89/59/572758959.db2.gz DQSBPCKTAJHYQX-UHFFFAOYSA-N 0 0 184.195 0.047 10 0 ACAERN Cn1cnnc1CCNCC(F)F 70960581 572758975 /nfs/dbraw/zinc/75/89/75/572758975.db2.gz YSIPRAFKRSOREQ-UHFFFAOYSA-N 0 0 190.197 0.212 10 0 ACAERN C[C@@H]1CCC[C@@H](N2CCNCC2=O)C1 70936807 572759090 /nfs/dbraw/zinc/75/90/90/572759090.db2.gz ZKFXSMGXKPCOPB-NXEZZACHSA-N 0 0 196.294 0.997 10 0 ACAERN CCC[S@@](=N)(=O)N(C)C[C@@H](C)O 404740318 572759131 /nfs/dbraw/zinc/75/91/31/572759131.db2.gz BAIKUEZWIMKWIQ-KRTXAFLBSA-N 0 0 194.300 0.671 10 0 ACAERN Cc1cnoc1C(=O)NC[C@@H](C)CO 85502480 572759361 /nfs/dbraw/zinc/75/93/61/572759361.db2.gz MTKLBAMHJUMJLT-ZCFIWIBFSA-N 0 0 198.222 0.341 10 0 ACAERN C[C@H](CC1CC1)N1CCNCC1=O 70937027 572759205 /nfs/dbraw/zinc/75/92/05/572759205.db2.gz KZNZZMRNTISNML-MRVPVSSYSA-N 0 0 182.267 0.607 10 0 ACAERN C[S@](N)(=O)=NCC1CCOCC1 404700953 572759216 /nfs/dbraw/zinc/75/92/16/572759216.db2.gz YOBCICJKOGRXPN-GFCCVEGCSA-N 0 0 192.284 0.385 10 0 ACAERN COC[C@@H](C)C[NH2+]C/C=C\C(=O)[O-] 308116019 572759296 /nfs/dbraw/zinc/75/92/96/572759296.db2.gz SNHDULHKUPQGCB-VEMNSZJBSA-N 0 0 187.239 0.499 10 0 ACAERN CCC[C@H](O)CC(=O)N1CC1 307921813 572759297 /nfs/dbraw/zinc/75/92/97/572759297.db2.gz MCUDTGKITIWAJX-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN CC[C@H](C(C)C)N1CCNCC1=O 70937224 572759301 /nfs/dbraw/zinc/75/93/01/572759301.db2.gz GNIIUAIHDNLRBY-SECBINFHSA-N 0 0 184.283 0.853 10 0 ACAERN C[C@H](O)CC[C@@H](O)/C=C\CO 307912116 572759303 /nfs/dbraw/zinc/75/93/03/572759303.db2.gz JOJAVHXHAMKHMZ-YWUCGTOHSA-N 0 0 160.213 0.057 10 0 ACAERN CCO[C@@H]1C[C@H]1COC(C)=O 307922304 572759307 /nfs/dbraw/zinc/75/93/07/572759307.db2.gz MNXDXIJBHSZNJJ-JGVFFNPUSA-N 0 0 158.197 0.975 10 0 ACAERN CCO[C@H]1C[C@@H]1COC(C)=O 307922307 572759445 /nfs/dbraw/zinc/75/94/45/572759445.db2.gz MNXDXIJBHSZNJJ-SFYZADRCSA-N 0 0 158.197 0.975 10 0 ACAERN COc1ccoc1[C@@H]([NH3+])CC(=O)[O-] 308111137 572759480 /nfs/dbraw/zinc/75/94/80/572759480.db2.gz WJMBTCHKYJJFFP-YFKPBYRVSA-N 0 0 185.179 0.763 10 0 ACAERN COCCO[C@@H]1C[C@@H](O)C1(C)C 85508888 572759501 /nfs/dbraw/zinc/75/95/01/572759501.db2.gz SWKAMGXEPTZCML-HTQZYQBOSA-N 0 0 174.240 0.809 10 0 ACAERN O=C1CNCCN1CCc1ccco1 70937231 572759503 /nfs/dbraw/zinc/75/95/03/572759503.db2.gz QXFCMXIHYJAQFV-UHFFFAOYSA-N 0 0 194.234 0.254 10 0 ACAERN CCC(=O)N/C(C)=C\C(=O)NC 307911644 572759513 /nfs/dbraw/zinc/75/95/13/572759513.db2.gz GOHTVAJDQOGWCT-WAYWQWQTSA-N 0 0 170.212 0.162 10 0 ACAERN CCO[C@@H]1C[C@@H]1COC(C)=O 307922300 572759533 /nfs/dbraw/zinc/75/95/33/572759533.db2.gz MNXDXIJBHSZNJJ-HTQZYQBOSA-N 0 0 158.197 0.975 10 0 ACAERN CC(=O)N(CC(N)=O)C(C)(C)C 308116252 572759575 /nfs/dbraw/zinc/75/95/75/572759575.db2.gz MOZQOKOJOCKJPB-UHFFFAOYSA-N 0 0 172.228 0.119 10 0 ACAERN Cc1ccncc1N1C(=O)C=CC1=O 70958833 572759904 /nfs/dbraw/zinc/75/99/04/572759904.db2.gz DWITYAITDRISAW-UHFFFAOYSA-N 0 0 188.186 0.819 10 0 ACAERN C[C@H](O)C(C)(C)[NH2+]C/C=C\C(=O)[O-] 308115576 572759790 /nfs/dbraw/zinc/75/97/90/572759790.db2.gz QXDKNGXDCIIFNH-MJSGSUOKSA-N 0 0 187.239 0.376 10 0 ACAERN [NH3+]CCCNCc1ccc(C(=O)[O-])o1 70946641 572759819 /nfs/dbraw/zinc/75/98/19/572759819.db2.gz UJVDXBOOLGVOHK-UHFFFAOYSA-N 0 0 198.222 0.416 10 0 ACAERN CC[C@@H](C(C)C)N1CCNCC1=O 70937222 572759860 /nfs/dbraw/zinc/75/98/60/572759860.db2.gz GNIIUAIHDNLRBY-VIFPVBQESA-N 0 0 184.283 0.853 10 0 ACAERN CCCSC[C@@H](O)C(=O)OC 307912019 572759861 /nfs/dbraw/zinc/75/98/61/572759861.db2.gz XIGZHNKBNBPHRM-ZCFIWIBFSA-N 0 0 178.253 0.664 10 0 ACAERN C/C=C\COC(=O)[C@@H](O)CC 307921457 572759972 /nfs/dbraw/zinc/75/99/72/572759972.db2.gz LOZMVENGPBTPIM-GLCRXLCDSA-N 0 0 158.197 0.877 10 0 ACAERN CC1(CN2CCNCC2=O)CCCC1 70936903 572759984 /nfs/dbraw/zinc/75/99/84/572759984.db2.gz GBHGUJSQICXMGR-UHFFFAOYSA-N 0 0 196.294 0.999 10 0 ACAERN CCCNC(=O)OCC(C)=O 307921011 572760035 /nfs/dbraw/zinc/76/00/35/572760035.db2.gz KSWFHTNJJVVSOR-UHFFFAOYSA-N 0 0 159.185 0.712 10 0 ACAERN FCCNCc1ncccn1 307639134 572760042 /nfs/dbraw/zinc/76/00/42/572760042.db2.gz ZNMBDOACXKJPSP-UHFFFAOYSA-N 0 0 155.176 0.536 10 0 ACAERN COCC(=O)OC[C@@H]1C[C@H]1C 307921718 572760099 /nfs/dbraw/zinc/76/00/99/572760099.db2.gz LVITYHHTTZMWLG-RQJHMYQMSA-N 0 0 158.197 0.832 10 0 ACAERN O=CNCc1cccc(CO)c1 70944147 572760136 /nfs/dbraw/zinc/76/01/36/572760136.db2.gz LNUYBHVDMKLNFA-UHFFFAOYSA-N 0 0 165.192 0.425 10 0 ACAERN CCNNC(=S)NCCSC 307921082 572760130 /nfs/dbraw/zinc/76/01/30/572760130.db2.gz LBJQTSYSEKQDQG-UHFFFAOYSA-N 0 0 193.341 0.338 10 0 ACAERN CC1CCC(N2CCNCC2=O)CC1 70936794 572760198 /nfs/dbraw/zinc/76/01/98/572760198.db2.gz PCJHFCVNJJTEMG-UHFFFAOYSA-N 0 0 196.294 0.997 10 0 ACAERN C[C@@H]1CCCC[C@H]1N1CCNCC1=O 70936788 572760833 /nfs/dbraw/zinc/76/08/33/572760833.db2.gz SKFIUDAFKYEVJX-NXEZZACHSA-N 0 0 196.294 0.997 10 0 ACAERN COCC[C@H](O)Cc1csnn1 308116313 572760462 /nfs/dbraw/zinc/76/04/62/572760462.db2.gz MQOAEAXCTDOTDC-ZETCQYMHSA-N 0 0 188.252 0.478 10 0 ACAERN COC(=O)[C@H](O)C1CC(C)C1 234562607 572760475 /nfs/dbraw/zinc/76/04/75/572760475.db2.gz PHYCVCPQTFJXHG-KPGICGJXSA-N 0 0 158.197 0.566 10 0 ACAERN Cc1nccn1CCn1cnc(N)n1 49330494 572760584 /nfs/dbraw/zinc/76/05/84/572760584.db2.gz OCUWWDXRSYEOOU-UHFFFAOYSA-N 0 0 192.226 0.065 10 0 ACAERN NN[C@H](CC1CC1)c1cn[nH]c1 308116336 572760589 /nfs/dbraw/zinc/76/05/89/572760589.db2.gz MRAAOVZUZUITER-MRVPVSSYSA-N 0 0 166.228 0.714 10 0 ACAERN CCC(=O)CC(=O)OCCOC 307921129 572760604 /nfs/dbraw/zinc/76/06/04/572760604.db2.gz DCEFXVQZMVRAKC-UHFFFAOYSA-N 0 0 174.196 0.545 10 0 ACAERN COCC(COC)OC[C@H](C)O 308110938 572760612 /nfs/dbraw/zinc/76/06/12/572760612.db2.gz KBHKZZMVQOPIRZ-ZETCQYMHSA-N 0 0 178.228 0.045 10 0 ACAERN C/C=C\[C@]1(C)C[C@@H](O)C(=O)O1 307921432 572760616 /nfs/dbraw/zinc/76/06/16/572760616.db2.gz LKWUDNIUIFJKMO-URICBPPDSA-N 0 0 156.181 0.629 10 0 ACAERN CCOC(=O)[C@@H](C)Nc1ccncn1 49374035 572760724 /nfs/dbraw/zinc/76/07/24/572760724.db2.gz RDEXNMSOOGKBFV-SSDOTTSWSA-N 0 0 195.222 0.840 10 0 ACAERN COCC(COC)OC[C@@H](C)O 308110933 572760770 /nfs/dbraw/zinc/76/07/70/572760770.db2.gz KBHKZZMVQOPIRZ-SSDOTTSWSA-N 0 0 178.228 0.045 10 0 ACAERN C[C@H](C(N)=O)N(C)C/C=C\Cl 307921053 572760782 /nfs/dbraw/zinc/76/07/82/572760782.db2.gz KWSMFDAGQXINGH-KGJQDRRLSA-N 0 0 176.647 0.545 10 0 ACAERN CCOC[C@@H](O)Cn1cccc1 308116411 572760807 /nfs/dbraw/zinc/76/08/07/572760807.db2.gz MSDOQOKEYWKBJZ-VIFPVBQESA-N 0 0 169.224 0.886 10 0 ACAERN CCN(CCO)C(=O)c1oncc1C 85502446 572760868 /nfs/dbraw/zinc/76/08/68/572760868.db2.gz XYSARXQEEKXZSO-UHFFFAOYSA-N 0 0 198.222 0.437 10 0 ACAERN Cc1nn(CCOCCO)c(C)c1N 40229004 572760904 /nfs/dbraw/zinc/76/09/04/572760904.db2.gz DIXJVDMXYCWRDA-UHFFFAOYSA-N 0 0 199.254 0.091 10 0 ACAERN CCCSC[C@H](O)C(=O)OC 307912017 572760965 /nfs/dbraw/zinc/76/09/65/572760965.db2.gz XIGZHNKBNBPHRM-LURJTMIESA-N 0 0 178.253 0.664 10 0 ACAERN OCCCNCc1cocn1 307923259 572761044 /nfs/dbraw/zinc/76/10/44/572761044.db2.gz NSZRHRRBOUXFFI-UHFFFAOYSA-N 0 0 156.185 0.147 10 0 ACAERN CO[C@@H]1CCCC[C@]12CC(=O)NC2=O 234827440 572761071 /nfs/dbraw/zinc/76/10/71/572761071.db2.gz KXVAPQFCFZLGDY-XCBNKYQSSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@H]1CCC[C@H](N2CCNCC2=O)C1 70936805 572761075 /nfs/dbraw/zinc/76/10/75/572761075.db2.gz ZKFXSMGXKPCOPB-UWVGGRQHSA-N 0 0 196.294 0.997 10 0 ACAERN COCC(=O)OC[C@@H]1C[C@@H]1C 307921715 572761082 /nfs/dbraw/zinc/76/10/82/572761082.db2.gz LVITYHHTTZMWLG-BQBZGAKWSA-N 0 0 158.197 0.832 10 0 ACAERN C[C@@H](O)C(C)(C)[NH2+]C/C=C\C(=O)[O-] 308115575 572761112 /nfs/dbraw/zinc/76/11/12/572761112.db2.gz QXDKNGXDCIIFNH-IQXGSHKSSA-N 0 0 187.239 0.376 10 0 ACAERN CC/C(=C\C[NH2+][C@@H](C)CO)C(=O)[O-] 308116041 572761119 /nfs/dbraw/zinc/76/11/19/572761119.db2.gz STROPVKEUJXZDP-PUSOHNNWSA-N 0 0 187.239 0.378 10 0 ACAERN C[C@@H]1CCCC[C@@H]1N1CCNCC1=O 70936784 572761123 /nfs/dbraw/zinc/76/11/23/572761123.db2.gz SKFIUDAFKYEVJX-ZJUUUORDSA-N 0 0 196.294 0.997 10 0 ACAERN COCC[C@@H](O)Cc1csnn1 308116306 572761128 /nfs/dbraw/zinc/76/11/28/572761128.db2.gz MQOAEAXCTDOTDC-SSDOTTSWSA-N 0 0 188.252 0.478 10 0 ACAERN C[C@H]1CCCC[C@@H]1N1CCNCC1=O 70936786 572761140 /nfs/dbraw/zinc/76/11/40/572761140.db2.gz SKFIUDAFKYEVJX-UWVGGRQHSA-N 0 0 196.294 0.997 10 0 ACAERN CC(C)NC(=S)NCC[C@@H](C)O 308115821 572761365 /nfs/dbraw/zinc/76/13/65/572761365.db2.gz MMOLBGSQGHRFDJ-SSDOTTSWSA-N 0 0 190.312 0.630 10 0 ACAERN Nc1ccccc1C[NH2+]CC(=O)[O-] 85573065 572761453 /nfs/dbraw/zinc/76/14/53/572761453.db2.gz XAUKPUPCVGWUFY-UHFFFAOYSA-N 0 0 180.207 0.443 10 0 ACAERN COC(=O)CC[C@H](C)[C@H](C)O 307913905 572761515 /nfs/dbraw/zinc/76/15/15/572761515.db2.gz ADSPFRXZYBIQIO-BQBZGAKWSA-N 0 0 160.213 0.957 10 0 ACAERN CCCCNC(=O)/C=C\[C@@H](C)O 307913033 572761622 /nfs/dbraw/zinc/76/16/22/572761622.db2.gz NHJYWTGAKGIDKQ-RPSMYOMKSA-N 0 0 171.240 0.840 10 0 ACAERN COC(C)(C)C1=N[C@H](C)C(=O)N1 234568239 572761653 /nfs/dbraw/zinc/76/16/53/572761653.db2.gz 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BKIXYGGOIUSAMS-UHFFFAOYSA-N 0 0 161.220 0.660 10 0 ACAERN [NH3+][C@@H](CCC(=O)[O-])Cc1cc[nH]c1 85578803 572761943 /nfs/dbraw/zinc/76/19/43/572761943.db2.gz YWMGSLOBYKXEAW-QMMMGPOBSA-N 0 0 182.223 0.749 10 0 ACAERN CO[C@H](C)COC(=O)CSC 307912920 572761959 /nfs/dbraw/zinc/76/19/59/572761959.db2.gz YSWITZBXDNXXFY-ZCFIWIBFSA-N 0 0 178.253 0.928 10 0 ACAERN C[C@H]([NH2+]Cc1ccccc1N)C(=O)[O-] 85573270 572762002 /nfs/dbraw/zinc/76/20/02/572762002.db2.gz HTKQPWHHIAEJDO-ZETCQYMHSA-N 0 0 194.234 0.832 10 0 ACAERN Nc1ccccc1C[NH2+]CCC(=O)[O-] 85573069 572762060 /nfs/dbraw/zinc/76/20/60/572762060.db2.gz ALFWMNYZFFFGCD-UHFFFAOYSA-N 0 0 194.234 0.833 10 0 ACAERN CCCS[C@@H]1NC(=O)[C@@H]1[C@H](C)O 307912303 572762083 /nfs/dbraw/zinc/76/20/83/572762083.db2.gz KSYNYMJWMZETNA-HAFWLYHUSA-N 0 0 189.280 0.583 10 0 ACAERN CCCCNC(=O)/C=C\[C@H](C)O 307913034 572762089 /nfs/dbraw/zinc/76/20/89/572762089.db2.gz NHJYWTGAKGIDKQ-SLGIHZDVSA-N 0 0 171.240 0.840 10 0 ACAERN OCC(F)(F)c1ncccn1 141511054 572762201 /nfs/dbraw/zinc/76/22/01/572762201.db2.gz KEIHKFAVAKYWJA-UHFFFAOYSA-N 0 0 160.123 0.561 10 0 ACAERN NC(=S)c1cnn(CCCF)c1 308111692 572762208 /nfs/dbraw/zinc/76/22/08/572762208.db2.gz KOBQNNDOFQWPKA-UHFFFAOYSA-N 0 0 187.243 0.877 10 0 ACAERN C[C@H](N)c1nnc([C@@H]2COCCO2)o1 55305830 572762220 /nfs/dbraw/zinc/76/22/20/572762220.db2.gz GFSOTLSWIZNGMW-WDSKDSINSA-N 0 0 199.210 0.177 10 0 ACAERN C[C@H](CO)CNC(=O)C(C)(C)F 308120900 572762228 /nfs/dbraw/zinc/76/22/28/572762228.db2.gz PQLUBHDVVZJQGE-LURJTMIESA-N 0 0 177.219 0.479 10 0 ACAERN COC(C)(C)C1=N[C@@H](C)C(=O)N1 234568164 572762283 /nfs/dbraw/zinc/76/22/83/572762283.db2.gz VWDYHRMCXFPZAN-YFKPBYRVSA-N 0 0 170.212 0.328 10 0 ACAERN [NH3+][C@H](C[C@@H]1C=CCC1)C(=O)[O-] 141510616 572762333 /nfs/dbraw/zinc/76/23/33/572762333.db2.gz JIYNKSHXNNXXOL-RNFRBKRXSA-N 0 0 155.197 0.755 10 0 ACAERN COC(C)(C)C1=N[C@H](C(C)C)C(=O)N1 234568205 572762341 /nfs/dbraw/zinc/76/23/41/572762341.db2.gz DPRRMOWJFNEFBL-SSDOTTSWSA-N 0 0 198.266 0.964 10 0 ACAERN C/C(=C\CO)C/C=C/[C@](C)(O)CO 308121013 572762342 /nfs/dbraw/zinc/76/23/42/572762342.db2.gz IRUIGQKPFNFHOD-UQGAZIPXSA-N 0 0 186.251 0.615 10 0 ACAERN CCOC(=O)[C@H](N)Cc1cc[nH]c1 85578790 572762427 /nfs/dbraw/zinc/76/24/27/572762427.db2.gz UOXHFOCJMIFIJA-MRVPVSSYSA-N 0 0 182.223 0.448 10 0 ACAERN O=C(/C=C/C1CC1)OCCO 307912847 572762458 /nfs/dbraw/zinc/76/24/58/572762458.db2.gz YLFFDGRPTYZZKD-ONEGZZNKSA-N 0 0 156.181 0.488 10 0 ACAERN COC(=O)CC[C@@H](C)[C@@H](C)O 307913907 572762486 /nfs/dbraw/zinc/76/24/86/572762486.db2.gz ADSPFRXZYBIQIO-RNFRBKRXSA-N 0 0 160.213 0.957 10 0 ACAERN CCC/C=C/[C@H](O)[C@@H](O)CO 307914556 572762575 /nfs/dbraw/zinc/76/25/75/572762575.db2.gz BFHOBKCLIDIEBB-VEVSIANRSA-N 0 0 160.213 0.057 10 0 ACAERN Nc1ccsc1C[NH2+]CC(=O)[O-] 85571883 572762589 /nfs/dbraw/zinc/76/25/89/572762589.db2.gz PSPANGKAXZVMIO-UHFFFAOYSA-N 0 0 186.236 0.505 10 0 ACAERN CCSCCN(CCO)OC 307913685 572762521 /nfs/dbraw/zinc/76/25/21/572762521.db2.gz ZQKLIPPWDMDSJP-UHFFFAOYSA-N 0 0 179.285 0.595 10 0 ACAERN COC(=O)C1(NCCF)CC1 307912845 572762537 /nfs/dbraw/zinc/76/25/37/572762537.db2.gz YKWCZGMVBKQMFJ-UHFFFAOYSA-N 0 0 161.176 0.251 10 0 ACAERN CCOc1ccncc1CNN 308121511 572762693 /nfs/dbraw/zinc/76/26/93/572762693.db2.gz QJMHBFKUNWMKHO-UHFFFAOYSA-N 0 0 167.212 0.444 10 0 ACAERN C/C(=C\CO)C/C=C\[C@](C)(O)CO 308121012 572762762 /nfs/dbraw/zinc/76/27/62/572762762.db2.gz IRUIGQKPFNFHOD-JKPXZDCCSA-N 0 0 186.251 0.615 10 0 ACAERN COC(C[C@@H](O)/C=C/CCO)OC 308121258 572762770 /nfs/dbraw/zinc/76/27/70/572762770.db2.gz IYXVKUILICHBJE-WGAJWPLOSA-N 0 0 190.239 0.295 10 0 ACAERN CCOC(=O)/C=C/C(=O)N(C)C 307912288 572762810 /nfs/dbraw/zinc/76/28/10/572762810.db2.gz KLPUUIRKMTYLGC-AATRIKPKSA-N 0 0 171.196 0.194 10 0 ACAERN CO[C@H]1CCCC[C@@]12NCCNC2=O 234829323 572762906 /nfs/dbraw/zinc/76/29/06/572762906.db2.gz COZQXAAMGFQRLT-WCBMZHEXSA-N 0 0 198.266 0.034 10 0 ACAERN COC(=O)[C@H](C)NCc1cc[nH]c1 85579180 572762915 /nfs/dbraw/zinc/76/29/15/572762915.db2.gz URAWWNVKEKHMIT-ZETCQYMHSA-N 0 0 182.223 0.666 10 0 ACAERN C[C@H](N)c1nnc([C@H]2COCCO2)o1 55305835 572762935 /nfs/dbraw/zinc/76/29/35/572762935.db2.gz GFSOTLSWIZNGMW-NTSWFWBYSA-N 0 0 199.210 0.177 10 0 ACAERN CCCS[C@@H]1NC(=O)[C@H]1[C@H](C)O 307912302 572762945 /nfs/dbraw/zinc/76/29/45/572762945.db2.gz KSYNYMJWMZETNA-BBVRLYRLSA-N 0 0 189.280 0.583 10 0 ACAERN COCC[C@@](C)(O)/C=C\CO 307914114 572762986 /nfs/dbraw/zinc/76/29/86/572762986.db2.gz MZXROJQBYUDGQR-VEMNSZJBSA-N 0 0 160.213 0.322 10 0 ACAERN CCC[C@](C)(CO)[C@@H](O)CO 307914505 572762991 /nfs/dbraw/zinc/76/29/91/572762991.db2.gz OMHGOIIGQRHDTO-JGVFFNPUSA-N 0 0 162.229 0.138 10 0 ACAERN [NH3+][C@H](CCC(=O)[O-])Cc1cc[nH]c1 85578801 572763036 /nfs/dbraw/zinc/76/30/36/572763036.db2.gz YWMGSLOBYKXEAW-MRVPVSSYSA-N 0 0 182.223 0.749 10 0 ACAERN CCn1cc(C[C@]2(O)CCOC2)cn1 70963187 572763102 /nfs/dbraw/zinc/76/31/02/572763102.db2.gz QWAKWYVWXXXQHX-SNVBAGLBSA-N 0 0 196.250 0.597 10 0 ACAERN COCC[C@](C)(O)/C=C\CO 307914113 572763216 /nfs/dbraw/zinc/76/32/16/572763216.db2.gz MZXROJQBYUDGQR-TUUFMJSCSA-N 0 0 160.213 0.322 10 0 ACAERN NCC(=O)OCC(F)(F)F 116576520 572763262 /nfs/dbraw/zinc/76/32/62/572763262.db2.gz MBUGYYWVXZSXCR-UHFFFAOYSA-N 0 0 157.091 0.051 10 0 ACAERN CCCCC[C@]1(O)[C@@H](O)CC[C@H]1O 308120878 572763350 /nfs/dbraw/zinc/76/33/50/572763350.db2.gz IAVFEZLHYDWXFO-ILWJIGKKSA-N 0 0 188.267 0.813 10 0 ACAERN COC(=O)CCC[C@H](C)CO 307914450 572763479 /nfs/dbraw/zinc/76/34/79/572763479.db2.gz NYQYYRIIEYHUHQ-ZETCQYMHSA-N 0 0 160.213 0.958 10 0 ACAERN CSCC(=O)OCCC(C)=O 307912402 572763485 /nfs/dbraw/zinc/76/34/85/572763485.db2.gz XTWSHLWKBCATEL-UHFFFAOYSA-N 0 0 176.237 0.872 10 0 ACAERN CC(C)OC(=O)[C@@H](N)CC(F)F 308111501 572763486 /nfs/dbraw/zinc/76/34/86/572763486.db2.gz KGEYUNUJCKANPJ-YFKPBYRVSA-N 0 0 181.182 0.921 10 0 ACAERN COC(C)(C)C(=O)Nc1nnc(C)o1 234566586 572763500 /nfs/dbraw/zinc/76/35/00/572763500.db2.gz LJJAUBUPUURTIN-UHFFFAOYSA-N 0 0 199.210 0.742 10 0 ACAERN CO[C@H]1CCCC[C@@]12OC(N)=NC2=O 234829711 572763582 /nfs/dbraw/zinc/76/35/82/572763582.db2.gz WCKKHPUPZHMVRK-IMTBSYHQSA-N 0 0 198.222 0.186 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1cc[nH]c1 85578792 572763610 /nfs/dbraw/zinc/76/36/10/572763610.db2.gz UOXHFOCJMIFIJA-QMMMGPOBSA-N 0 0 182.223 0.448 10 0 ACAERN [NH3+][C@@H](C[C@@H]1C=CCC1)C(=O)[O-] 141510234 572763633 /nfs/dbraw/zinc/76/36/33/572763633.db2.gz JIYNKSHXNNXXOL-RQJHMYQMSA-N 0 0 155.197 0.755 10 0 ACAERN CO[C@H]1CCCC[C@@]12NC(=O)NC2=O 234829207 572763732 /nfs/dbraw/zinc/76/37/32/572763732.db2.gz ITMHPXDYPXBXRD-IMTBSYHQSA-N 0 0 198.222 0.154 10 0 ACAERN O=C1CCC=CC[C@H](O)CO1 307915001 572766408 /nfs/dbraw/zinc/76/64/08/572766408.db2.gz QBGOMDZWYQREEK-ZETCQYMHSA-N 0 0 156.181 0.631 10 0 ACAERN CCn1cc(C[C@@]2(O)CCOC2)cn1 70963189 572763798 /nfs/dbraw/zinc/76/37/98/572763798.db2.gz QWAKWYVWXXXQHX-JTQLQIEISA-N 0 0 196.250 0.597 10 0 ACAERN COC(=O)CC[C@@H](C)[C@H](C)O 307913908 572763880 /nfs/dbraw/zinc/76/38/80/572763880.db2.gz ADSPFRXZYBIQIO-RQJHMYQMSA-N 0 0 160.213 0.957 10 0 ACAERN CC[C@](C)(O)[C@@H](O)CCOC(C)=O 308120947 572763888 /nfs/dbraw/zinc/76/38/88/572763888.db2.gz IDFGQTBSDBBBFL-IUCAKERBSA-N 0 0 190.239 0.462 10 0 ACAERN O[C@@]1(c2cccnc2)CCOC1 70963489 572763994 /nfs/dbraw/zinc/76/39/94/572763994.db2.gz VRQRGMXRJCTTBW-VIFPVBQESA-N 0 0 165.192 0.690 10 0 ACAERN NC(=O)CSc1cccc(CO)c1 85537259 572764004 /nfs/dbraw/zinc/76/40/04/572764004.db2.gz ZGXJIYHMSFUMKS-UHFFFAOYSA-N 0 0 197.259 0.756 10 0 ACAERN Cc1ccc([C@@]2(O)CCOC2)cn1 70962837 572764058 /nfs/dbraw/zinc/76/40/58/572764058.db2.gz VOOSZKIANSZRJS-SNVBAGLBSA-N 0 0 179.219 0.998 10 0 ACAERN CC(=O)OC/C=C\CCCO 307913113 572764069 /nfs/dbraw/zinc/76/40/69/572764069.db2.gz KPRQTOSIGLJWPE-HYXAFXHYSA-N 0 0 158.197 0.878 10 0 ACAERN C/C=C(\C)[C@@H]1O[C@H](O)[C@H](O)[C@H]1C 308120842 572764075 /nfs/dbraw/zinc/76/40/75/572764075.db2.gz POXMHYGXCDPONO-KTOPMYAUSA-N 0 0 172.224 0.667 10 0 ACAERN [NH3+][C@@H](C[C@H]1C=CCC1)C(=O)[O-] 141510421 572764164 /nfs/dbraw/zinc/76/41/64/572764164.db2.gz JIYNKSHXNNXXOL-BQBZGAKWSA-N 0 0 155.197 0.755 10 0 ACAERN COC(=O)/C=C\OCCCO 307913824 572764271 /nfs/dbraw/zinc/76/42/71/572764271.db2.gz MHTPQGOAWXSKHE-UTCJRWHESA-N 0 0 160.169 0.072 10 0 ACAERN [NH3+][C@H](C[C@H]1C=CCC1)C(=O)[O-] 141510789 572764216 /nfs/dbraw/zinc/76/42/16/572764216.db2.gz JIYNKSHXNNXXOL-NKWVEPMBSA-N 0 0 155.197 0.755 10 0 ACAERN Cn1cc([C@@]2(O)CCOC2)cn1 70962919 572764233 /nfs/dbraw/zinc/76/42/33/572764233.db2.gz KOBUNJRBNBDRKY-MRVPVSSYSA-N 0 0 168.196 0.028 10 0 ACAERN O=C(/C=C\C1CC1)OCCO 307912846 572764263 /nfs/dbraw/zinc/76/42/63/572764263.db2.gz YLFFDGRPTYZZKD-ARJAWSKDSA-N 0 0 156.181 0.488 10 0 ACAERN Cn1cc([C@]2(O)CCOC2)cn1 70962917 572764341 /nfs/dbraw/zinc/76/43/41/572764341.db2.gz KOBUNJRBNBDRKY-QMMMGPOBSA-N 0 0 168.196 0.028 10 0 ACAERN CCC/C=C\[C@H](O)[C@@H](O)CO 307914555 572764374 /nfs/dbraw/zinc/76/43/74/572764374.db2.gz BFHOBKCLIDIEBB-QLFXJFTPSA-N 0 0 160.213 0.057 10 0 ACAERN COC(C)(C)C(=O)Nc1nc(C)no1 234566364 572764433 /nfs/dbraw/zinc/76/44/33/572764433.db2.gz GIPWEBQKZOQZOW-UHFFFAOYSA-N 0 0 199.210 0.742 10 0 ACAERN CC(C)CC[NH2+]C[C@@H](O)C(=O)[O-] 308121563 572764474 /nfs/dbraw/zinc/76/44/74/572764474.db2.gz QNWOBTQCGBJJDK-SSDOTTSWSA-N 0 0 175.228 0.068 10 0 ACAERN C/C=C\[C@H](O)[C@H]1CCC(=O)O1 85549610 572764509 /nfs/dbraw/zinc/76/45/09/572764509.db2.gz HSLUVDZLTGWSDM-OCVLADFVSA-N 0 0 156.181 0.629 10 0 ACAERN CNc1cncc(C(=O)NC(C)C)n1 234569698 572764514 /nfs/dbraw/zinc/76/45/14/572764514.db2.gz WLVWQSXZCMNRFK-UHFFFAOYSA-N 0 0 194.238 0.657 10 0 ACAERN C/C(=C/CO)C/C=C\[C@](C)(O)CO 308121014 572764590 /nfs/dbraw/zinc/76/45/90/572764590.db2.gz IRUIGQKPFNFHOD-XAGQUEBASA-N 0 0 186.251 0.615 10 0 ACAERN COC(C)(C)C1=NC(C)(C)C(=O)N1 234568011 572764613 /nfs/dbraw/zinc/76/46/13/572764613.db2.gz KSHUXJZCMVOSIS-UHFFFAOYSA-N 0 0 184.239 0.718 10 0 ACAERN COC(C)(C)C[C@@H](C[NH3+])CC(=O)[O-] 234570796 572764646 /nfs/dbraw/zinc/76/46/46/572764646.db2.gz HMXSBQBCFWWAHW-ZETCQYMHSA-N 0 0 189.255 0.851 10 0 ACAERN Cc1ccc([C@]2(O)CCOC2)cn1 70962834 572764647 /nfs/dbraw/zinc/76/46/47/572764647.db2.gz VOOSZKIANSZRJS-JTQLQIEISA-N 0 0 179.219 0.998 10 0 ACAERN CC(C)CC[NH2+]C[C@H](O)C(=O)[O-] 308121564 572764654 /nfs/dbraw/zinc/76/46/54/572764654.db2.gz QNWOBTQCGBJJDK-ZETCQYMHSA-N 0 0 175.228 0.068 10 0 ACAERN Cc1noc(CNCc2cc[nH]c2)n1 85579416 572766552 /nfs/dbraw/zinc/76/65/52/572766552.db2.gz SDNMRPKTUMEPLO-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN CC(=O)N1CC2(COC(C)(C)OC2)C1 70971462 572764696 /nfs/dbraw/zinc/76/46/96/572764696.db2.gz YVRRBOPRGLPNKL-UHFFFAOYSA-N 0 0 199.250 0.618 10 0 ACAERN COC(C[C@@H](O)/C=C\CCO)OC 308121257 572764910 /nfs/dbraw/zinc/76/49/10/572764910.db2.gz IYXVKUILICHBJE-NHLYECAPSA-N 0 0 190.239 0.295 10 0 ACAERN COC(=O)/C=C\C(C)(C)CO 307915002 572764972 /nfs/dbraw/zinc/76/49/72/572764972.db2.gz QBLAETZVRBRFRI-PLNGDYQASA-N 0 0 158.197 0.734 10 0 ACAERN C/C=C\[C@H](C)OC(=O)[C@H](C)O 307916160 572764993 /nfs/dbraw/zinc/76/49/93/572764993.db2.gz VJGWSPKNLLJACN-WDBURRJTSA-N 0 0 158.197 0.875 10 0 ACAERN COC(=O)CNCc1cc[nH]c1 85578633 572765094 /nfs/dbraw/zinc/76/50/94/572765094.db2.gz QEGXCJFZBKUPOQ-UHFFFAOYSA-N 0 0 168.196 0.277 10 0 ACAERN COC(=O)NCC1(CO)CC1 49461587 572765108 /nfs/dbraw/zinc/76/51/08/572765108.db2.gz XGMYFEUCDIFWHY-UHFFFAOYSA-N 0 0 159.185 0.115 10 0 ACAERN CCC[C@@](O)(CC)[C@H](O)CO 307915992 572765114 /nfs/dbraw/zinc/76/51/14/572765114.db2.gz UYSKBHFOSACVBY-SFYZADRCSA-N 0 0 162.229 0.281 10 0 ACAERN C/C=C\C(=O)NCC(=O)C(C)C 307916254 572765124 /nfs/dbraw/zinc/76/51/24/572765124.db2.gz MDCFGJSJDVZKOP-PLNGDYQASA-N 0 0 169.224 0.904 10 0 ACAERN CCOC(=O)/C=C\[C@H](O)[C@@H](O)CC 308122736 572765209 /nfs/dbraw/zinc/76/52/09/572765209.db2.gz PKQIQSUFPPQSMQ-WXSHZEGDSA-N 0 0 188.223 0.238 10 0 ACAERN Cc1nnsc1C[NH2+]CC(=O)[O-] 308122396 572765213 /nfs/dbraw/zinc/76/52/13/572765213.db2.gz RJNUMCTUVPBMNU-UHFFFAOYSA-N 0 0 187.224 0.021 10 0 ACAERN COCC(=O)OCCCSC 307917653 572765386 /nfs/dbraw/zinc/76/53/86/572765386.db2.gz CKCDJDMGITWYMH-UHFFFAOYSA-N 0 0 178.253 0.929 10 0 ACAERN CCOC(=O)[C@H](O)[C@H](C)CF 307914986 572765392 /nfs/dbraw/zinc/76/53/92/572765392.db2.gz PYFROJQXZGLPKI-PHDIDXHHSA-N 0 0 164.176 0.516 10 0 ACAERN C[C@H](Cn1cccc1C=O)C(N)=O 85580287 572765420 /nfs/dbraw/zinc/76/54/20/572765420.db2.gz GWHNTCQBSYLNFG-SSDOTTSWSA-N 0 0 180.207 0.422 10 0 ACAERN COC(=O)/C=C/[C@H](C(C)=O)[C@@H](C)O 308122311 572765445 /nfs/dbraw/zinc/76/54/45/572765445.db2.gz NPUAQKAONGMANW-LFXWPVBRSA-N 0 0 186.207 0.302 10 0 ACAERN CC(C)NC(=O)Cn1ccc(C=O)c1 85580575 572766025 /nfs/dbraw/zinc/76/60/25/572766025.db2.gz BONYVPNIPSRVCE-UHFFFAOYSA-N 0 0 194.234 0.825 10 0 ACAERN CCNC(=O)Cn1ccc(C=O)c1 85581069 572765492 /nfs/dbraw/zinc/76/54/92/572765492.db2.gz IGSLWHLQVCEZIF-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN CCCC[C@](C)(O)[C@H](O)CO 307915517 572765581 /nfs/dbraw/zinc/76/55/81/572765581.db2.gz SEZHSEYTQUKXPR-SFYZADRCSA-N 0 0 162.229 0.281 10 0 ACAERN COCOC(=O)[C@H](C)[C@H](C)O 307915521 572765603 /nfs/dbraw/zinc/76/56/03/572765603.db2.gz SFVXCPDKMWBEPV-RITPCOANSA-N 0 0 162.185 0.150 10 0 ACAERN C/C=C\C[C@@H]1C[C@@H](CO)OC1=O 308122418 572765626 /nfs/dbraw/zinc/76/56/26/572765626.db2.gz RKUATQJMWGDXNI-ZCMHJKFASA-N 0 0 170.208 0.877 10 0 ACAERN CCOC(=O)CC[C@@H](O)[C@H](C)O 308123330 572765679 /nfs/dbraw/zinc/76/56/79/572765679.db2.gz SKLQBBVNGFJFMY-NKWVEPMBSA-N 0 0 176.212 0.071 10 0 ACAERN CCCNC(=O)Cn1ccc(C=O)c1 85581036 572765680 /nfs/dbraw/zinc/76/56/80/572765680.db2.gz TXVIFMISKLLRKU-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN C[C@@H](Cn1ccc(C=O)c1)C(N)=O 85580642 572765693 /nfs/dbraw/zinc/76/56/93/572765693.db2.gz UFXSSMDRDJQGQQ-ZETCQYMHSA-N 0 0 180.207 0.422 10 0 ACAERN CC/C=C\[C@H](O)CC(=O)OC 307915711 572765714 /nfs/dbraw/zinc/76/57/14/572765714.db2.gz SROHQYYMZHZWSV-MJSGSUOKSA-N 0 0 158.197 0.877 10 0 ACAERN C[C@@H](O)CCCS(=O)(=O)N(C)C 308122666 572765724 /nfs/dbraw/zinc/76/57/24/572765724.db2.gz RNRRNLCZVVNSRT-SSDOTTSWSA-N 0 0 195.284 0.039 10 0 ACAERN CCOC(=O)CC[C@H](O)[C@H](C)O 308123329 572765754 /nfs/dbraw/zinc/76/57/54/572765754.db2.gz SKLQBBVNGFJFMY-BQBZGAKWSA-N 0 0 176.212 0.071 10 0 ACAERN CCNC(=O)Cn1cccc1C=O 85580502 572765761 /nfs/dbraw/zinc/76/57/61/572765761.db2.gz VETSYANIHGKQRV-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN CCOC(=O)CC[C@H](O)[C@@H](C)O 308123332 572765790 /nfs/dbraw/zinc/76/57/90/572765790.db2.gz SKLQBBVNGFJFMY-RQJHMYQMSA-N 0 0 176.212 0.071 10 0 ACAERN OCCCCn1cccc1CO 85588628 572765793 /nfs/dbraw/zinc/76/57/93/572765793.db2.gz OIEJRPQGAJUHFD-UHFFFAOYSA-N 0 0 169.224 0.753 10 0 ACAERN Cc1nc(CC(=O)[C@@H](C)O)cs1 235257997 572765821 /nfs/dbraw/zinc/76/58/21/572765821.db2.gz FKGLTFCZQNKLET-RXMQYKEDSA-N 0 0 185.248 0.944 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)OCCO 308122687 572765862 /nfs/dbraw/zinc/76/58/62/572765862.db2.gz RPPUDHZMVCCLAE-JGVFFNPUSA-N 0 0 172.224 0.814 10 0 ACAERN C[C@H](O)CCCS(=O)(=O)N(C)C 308122667 572765915 /nfs/dbraw/zinc/76/59/15/572765915.db2.gz RNRRNLCZVVNSRT-ZETCQYMHSA-N 0 0 195.284 0.039 10 0 ACAERN CN(C)C(=O)Cn1cccc1C=O 85580337 572766697 /nfs/dbraw/zinc/76/66/97/572766697.db2.gz SQMWXPXEPLQNTH-UHFFFAOYSA-N 0 0 180.207 0.389 10 0 ACAERN CNC(=O)CCCn1cccc1CO 85588465 572766009 /nfs/dbraw/zinc/76/60/09/572766009.db2.gz CTJNJOROPSRQPC-UHFFFAOYSA-N 0 0 196.250 0.507 10 0 ACAERN C[C@@H](O)C(=O)OCCC1CC1 307918028 572766699 /nfs/dbraw/zinc/76/66/99/572766699.db2.gz DCYGTCVRXGCSCV-ZCFIWIBFSA-N 0 0 158.197 0.711 10 0 ACAERN Cc1cccc(N[C@H](C)C(N)=O)c1N 235258036 572766026 /nfs/dbraw/zinc/76/60/26/572766026.db2.gz LISRZUZYALPAAZ-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)OCCO 308122689 572766066 /nfs/dbraw/zinc/76/60/66/572766066.db2.gz RPPUDHZMVCCLAE-YUMQZZPRSA-N 0 0 172.224 0.814 10 0 ACAERN CCOC(=O)Cn1cccc1CO 85587726 572766070 /nfs/dbraw/zinc/76/60/70/572766070.db2.gz UMBNZDOJCSEYTD-UHFFFAOYSA-N 0 0 183.207 0.544 10 0 ACAERN CCCOC(=O)C[C@@H](O)CCOC 308122099 572766119 /nfs/dbraw/zinc/76/61/19/572766119.db2.gz MWNWLBWZVDQQGO-QMMMGPOBSA-N 0 0 190.239 0.727 10 0 ACAERN O=C1C[C@H]2S/C(=C/CO)CN12 307917134 572766148 /nfs/dbraw/zinc/76/61/48/572766148.db2.gz ZVTLKAHFBGIGGM-ABVWVHJUSA-N 0 0 171.221 0.168 10 0 ACAERN CC/C=C\[S@](=O)C[C@H]([NH3+])C(=O)[O-] 307918200 572766189 /nfs/dbraw/zinc/76/61/89/572766189.db2.gz SNXJMSVHWSIWAN-FDEDKLOFSA-N 0 0 191.252 0.071 10 0 ACAERN CCC[C@@H](O)C[C@@](C)(O)CCO 308121695 572766206 /nfs/dbraw/zinc/76/62/06/572766206.db2.gz QPAUHCYTMVBOGD-BDAKNGLRSA-N 0 0 176.256 0.671 10 0 ACAERN CCOC(=O)CNCc1cc[nH]c1 85579288 572766258 /nfs/dbraw/zinc/76/62/58/572766258.db2.gz DFAXFQHJSIQZMG-UHFFFAOYSA-N 0 0 182.223 0.667 10 0 ACAERN C[C@H](Cn1cccc1CO)C(N)=O 85588374 572766272 /nfs/dbraw/zinc/76/62/72/572766272.db2.gz PEAMXHZNTJFSCO-SSDOTTSWSA-N 0 0 182.223 0.102 10 0 ACAERN CCNC(=O)CCn1cccc1CO 85587996 572766393 /nfs/dbraw/zinc/76/63/93/572766393.db2.gz QGCKITIVHCGIPC-UHFFFAOYSA-N 0 0 196.250 0.507 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)OCCO 308122688 572766414 /nfs/dbraw/zinc/76/64/14/572766414.db2.gz RPPUDHZMVCCLAE-SFYZADRCSA-N 0 0 172.224 0.814 10 0 ACAERN O=C1CCC=CC[C@@H](O)CO1 307915000 572766422 /nfs/dbraw/zinc/76/64/22/572766422.db2.gz QBGOMDZWYQREEK-SSDOTTSWSA-N 0 0 156.181 0.631 10 0 ACAERN CCC[C@](O)(CC)[C@H](O)CO 307915991 572766463 /nfs/dbraw/zinc/76/64/63/572766463.db2.gz UYSKBHFOSACVBY-HTQZYQBOSA-N 0 0 162.229 0.281 10 0 ACAERN CN(C)C(=O)Cn1cccc1CO 85587747 572766511 /nfs/dbraw/zinc/76/65/11/572766511.db2.gz SQDBFZFMEJVHAQ-UHFFFAOYSA-N 0 0 182.223 0.069 10 0 ACAERN COCCOCCn1cccc1CO 85588506 572766565 /nfs/dbraw/zinc/76/65/65/572766565.db2.gz HPVISTAGMMDSNL-UHFFFAOYSA-N 0 0 199.250 0.643 10 0 ACAERN CNC(=O)CCn1ccc(C=O)c1 85581007 572766693 /nfs/dbraw/zinc/76/66/93/572766693.db2.gz CQMSBWSISDSZQH-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN C[C@H](Cn1ccc(C=O)c1)C(N)=O 85580645 572766638 /nfs/dbraw/zinc/76/66/38/572766638.db2.gz UFXSSMDRDJQGQQ-SSDOTTSWSA-N 0 0 180.207 0.422 10 0 ACAERN C[C@@H]([NH2+]Cc1cc[nH]c1)C(=O)[O-] 85579574 572766764 /nfs/dbraw/zinc/76/67/64/572766764.db2.gz UHBWTRUEFFPIKD-ZCFIWIBFSA-N 0 0 168.196 0.577 10 0 ACAERN CCC[C@@H](O)C[C@](C)(O)CCO 308121696 572766838 /nfs/dbraw/zinc/76/68/38/572766838.db2.gz QPAUHCYTMVBOGD-RKDXNWHRSA-N 0 0 176.256 0.671 10 0 ACAERN O=C1C[C@@H]2S/C(=C/CO)CN12 307917135 572766847 /nfs/dbraw/zinc/76/68/47/572766847.db2.gz ZVTLKAHFBGIGGM-QWJBODLLSA-N 0 0 171.221 0.168 10 0 ACAERN OCc1cccn1CCn1cccn1 85588488 572766850 /nfs/dbraw/zinc/76/68/50/572766850.db2.gz WAFXPFNAMXWBOY-UHFFFAOYSA-N 0 0 191.234 0.877 10 0 ACAERN COC(=O)/C=C(\C)c1ccnn1C 308123006 572766889 /nfs/dbraw/zinc/76/68/89/572766889.db2.gz QNTCYTZEXLCPAB-VOTSOKGWSA-N 0 0 180.207 0.996 10 0 ACAERN CC/C=C\[S@](=O)C[C@@H]([NH3+])C(=O)[O-] 307918199 572766940 /nfs/dbraw/zinc/76/69/40/572766940.db2.gz SNXJMSVHWSIWAN-DWUHDPMJSA-N 0 0 191.252 0.071 10 0 ACAERN CCNC(=O)CCn1ccc(C=O)c1 85580698 572766947 /nfs/dbraw/zinc/76/69/47/572766947.db2.gz IKROSOKHNUVXBE-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN CNC(=O)CCCn1cccc1C=O 85580447 572766975 /nfs/dbraw/zinc/76/69/75/572766975.db2.gz PXCVCGLQMJIFJY-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN C/C=C\C[C@@H]1C[C@H](CO)OC1=O 308122417 572767004 /nfs/dbraw/zinc/76/70/04/572767004.db2.gz RKUATQJMWGDXNI-OUZXLXBKSA-N 0 0 170.208 0.877 10 0 ACAERN CCCC[C@@](C)(O)[C@H](O)CO 307915514 572767065 /nfs/dbraw/zinc/76/70/65/572767065.db2.gz SEZHSEYTQUKXPR-HTQZYQBOSA-N 0 0 162.229 0.281 10 0 ACAERN CCNC(=O)/C=C\SCC(C)=O 307915864 572767096 /nfs/dbraw/zinc/76/70/96/572767096.db2.gz KLTKNVQCZUPLNC-PLNGDYQASA-N 0 0 187.264 0.958 10 0 ACAERN O=Cc1ccn(CCOCCO)c1 85581060 572767101 /nfs/dbraw/zinc/76/71/01/572767101.db2.gz VGBAHKYLUVALDL-UHFFFAOYSA-N 0 0 183.207 0.310 10 0 ACAERN CCCNC(=O)Cn1cccc1CO 85588544 572767140 /nfs/dbraw/zinc/76/71/40/572767140.db2.gz CEJNZTUZIJSKOG-UHFFFAOYSA-N 0 0 196.250 0.507 10 0 ACAERN COC(=O)C/C=C/C=C\CO 307916393 572767145 /nfs/dbraw/zinc/76/71/45/572767145.db2.gz WMJNXHHJCXYAQU-HZDAAVBUSA-N 0 0 156.181 0.654 10 0 ACAERN COCCSCCOC(C)=O 307917658 572767150 /nfs/dbraw/zinc/76/71/50/572767150.db2.gz CKRRUSUDDCTUMX-UHFFFAOYSA-N 0 0 178.253 0.929 10 0 ACAERN C[C@@H](Cn1cccc1C=O)C(N)=O 85580285 572767743 /nfs/dbraw/zinc/76/77/43/572767743.db2.gz GWHNTCQBSYLNFG-ZETCQYMHSA-N 0 0 180.207 0.422 10 0 ACAERN OCc1cccn1CCn1ccnc1 85588452 572767221 /nfs/dbraw/zinc/76/72/21/572767221.db2.gz GMUWULLBPYFAEB-UHFFFAOYSA-N 0 0 191.234 0.877 10 0 ACAERN COC(=O)/C=C(/C)NC(=O)OC 307918246 572767288 /nfs/dbraw/zinc/76/72/88/572767288.db2.gz TYAFOHYLZFYCSI-PLNGDYQASA-N 0 0 173.168 0.419 10 0 ACAERN CCOC(=O)/C=C/[C@H](O)[C@@H](O)CC 308122735 572767295 /nfs/dbraw/zinc/76/72/95/572767295.db2.gz PKQIQSUFPPQSMQ-JBGJSGBSSA-N 0 0 188.223 0.238 10 0 ACAERN O=C([O-])CCCC[NH2+]CCF 307917931 572767337 /nfs/dbraw/zinc/76/73/37/572767337.db2.gz CVXBJAAXMYADNC-UHFFFAOYSA-N 0 0 163.192 0.800 10 0 ACAERN COC(=O)CCn1cccc1CO 85588144 572767369 /nfs/dbraw/zinc/76/73/69/572767369.db2.gz ROBZTYSHTQTFJG-UHFFFAOYSA-N 0 0 183.207 0.544 10 0 ACAERN Cc1cc(=O)n2c(C)c[nH]c2n1 238525044 572767412 /nfs/dbraw/zinc/76/74/12/572767412.db2.gz HEXHDNIESIUGQB-UHFFFAOYSA-N 0 0 163.180 0.639 10 0 ACAERN COC[C@H](C)[C@H]1CC[C@H](CO)O1 308123077 572767433 /nfs/dbraw/zinc/76/74/33/572767433.db2.gz SDMFXJYMFODEHL-DJLDLDEBSA-N 0 0 174.240 0.809 10 0 ACAERN CNC(=O)CCCn1ccc(C=O)c1 85580955 572767439 /nfs/dbraw/zinc/76/74/39/572767439.db2.gz VDGGHPLXEZHFDQ-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN CO[C@@H]([C@H]1C[C@H]1CO)[C@H](C)CO 308121982 572767446 /nfs/dbraw/zinc/76/74/46/572767446.db2.gz QYHWBVCMRQHHDF-RYPBNFRJSA-N 0 0 174.240 0.258 10 0 ACAERN COC[C@H](C)[C@@H]1CC[C@@H](CO)O1 308123076 572767452 /nfs/dbraw/zinc/76/74/52/572767452.db2.gz SDMFXJYMFODEHL-CIUDSAMLSA-N 0 0 174.240 0.809 10 0 ACAERN C[C@@H](Cn1cccc1CO)C(N)=O 85588372 572767463 /nfs/dbraw/zinc/76/74/63/572767463.db2.gz PEAMXHZNTJFSCO-ZETCQYMHSA-N 0 0 182.223 0.102 10 0 ACAERN O=Cc1cccn1CC(=O)NC1CC1 85580334 572767486 /nfs/dbraw/zinc/76/74/86/572767486.db2.gz KWFOCCDKBVWIOO-UHFFFAOYSA-N 0 0 192.218 0.579 10 0 ACAERN CCOC(=O)CC[C@@H](O)[C@@H](C)O 308123331 572767492 /nfs/dbraw/zinc/76/74/92/572767492.db2.gz SKLQBBVNGFJFMY-RNFRBKRXSA-N 0 0 176.212 0.071 10 0 ACAERN CC/C=C\[C@@H](O)CC(=O)OC 307915710 572767512 /nfs/dbraw/zinc/76/75/12/572767512.db2.gz SROHQYYMZHZWSV-IQXGSHKSSA-N 0 0 158.197 0.877 10 0 ACAERN CCNC(=O)Cn1cccc1CO 85587977 572767527 /nfs/dbraw/zinc/76/75/27/572767527.db2.gz RLTCTYPRHVPQOJ-UHFFFAOYSA-N 0 0 182.223 0.117 10 0 ACAERN CC(C)NC(=O)Cn1cccc1CO 85588553 572767583 /nfs/dbraw/zinc/76/75/83/572767583.db2.gz ZFRRMBDNWHTUNY-UHFFFAOYSA-N 0 0 196.250 0.505 10 0 ACAERN COC[C@H](C)[C@@H]1CC[C@H](CO)O1 308123079 572767592 /nfs/dbraw/zinc/76/75/92/572767592.db2.gz SDMFXJYMFODEHL-YIZRAAEISA-N 0 0 174.240 0.809 10 0 ACAERN COC(=O)/C=C\[C@H](C(C)=O)[C@@H](C)O 308122312 572767600 /nfs/dbraw/zinc/76/76/00/572767600.db2.gz NPUAQKAONGMANW-ZNZOHVLRSA-N 0 0 186.207 0.302 10 0 ACAERN CCN(OC)C(=O)[C@@H](C)OC 307917161 572767627 /nfs/dbraw/zinc/76/76/27/572767627.db2.gz BOUWNQVLWXJIMV-ZCFIWIBFSA-N 0 0 161.201 0.431 10 0 ACAERN CC(C)[C@H](CO)N(C=O)C(C)C 308122150 572767768 /nfs/dbraw/zinc/76/77/68/572767768.db2.gz REINJMZCAQGOJU-VIFPVBQESA-N 0 0 173.256 0.870 10 0 ACAERN COC(=O)[C@@H](C)NCc1cc[nH]c1 85579569 572767652 /nfs/dbraw/zinc/76/76/52/572767652.db2.gz URAWWNVKEKHMIT-SSDOTTSWSA-N 0 0 182.223 0.666 10 0 ACAERN NC(=O)CCn1ccc(C=O)c1 85580833 572767772 /nfs/dbraw/zinc/76/77/72/572767772.db2.gz BRNOOQBMWIEMIX-UHFFFAOYSA-N 0 0 166.180 0.176 10 0 ACAERN O=C(Cn1cccc1CO)NC1CC1 85587915 572767734 /nfs/dbraw/zinc/76/77/34/572767734.db2.gz KIUJVOWLEZSJIS-UHFFFAOYSA-N 0 0 194.234 0.259 10 0 ACAERN COC[C@H](C)[C@H]1CC[C@@H](CO)O1 308123078 572767936 /nfs/dbraw/zinc/76/79/36/572767936.db2.gz SDMFXJYMFODEHL-XHNCKOQMSA-N 0 0 174.240 0.809 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[NH2+]CC1(CO)CC1 236470007 572767958 /nfs/dbraw/zinc/76/79/58/572767958.db2.gz PTAYODKPOBWXSL-YUMQZZPRSA-N 0 0 199.250 0.212 10 0 ACAERN CNC(=O)CCn1cccc1CO 85588460 572768007 /nfs/dbraw/zinc/76/80/07/572768007.db2.gz QAHGTZARAISCHD-UHFFFAOYSA-N 0 0 182.223 0.117 10 0 ACAERN CC(=O)OCC/C=C/[C@@H](C)O 307919847 572768091 /nfs/dbraw/zinc/76/80/91/572768091.db2.gz HNGBWLCTEUFINQ-OHCKJTPYSA-N 0 0 158.197 0.877 10 0 ACAERN CC(C)OC(=O)Cn1cccc1CO 85588147 572768143 /nfs/dbraw/zinc/76/81/43/572768143.db2.gz SJZHAMFNHPUVMP-UHFFFAOYSA-N 0 0 197.234 0.932 10 0 ACAERN COC(=O)Cn1ccc(C=O)c1 85580661 572768192 /nfs/dbraw/zinc/76/81/92/572768192.db2.gz DJOYQOKUVQBXAX-UHFFFAOYSA-N 0 0 167.164 0.474 10 0 ACAERN COC(=O)N(C)CCC(C)=O 307919357 572768196 /nfs/dbraw/zinc/76/81/96/572768196.db2.gz GRRWNVPPXNTSHF-UHFFFAOYSA-N 0 0 159.185 0.664 10 0 ACAERN C[C@@H](Cn1ccc(CO)c1)C(N)=O 85589380 572768880 /nfs/dbraw/zinc/76/88/80/572768880.db2.gz NSNXVNTYMYOGRH-ZETCQYMHSA-N 0 0 182.223 0.102 10 0 ACAERN CN(C)C(=O)Cn1ccc(C=O)c1 85580735 572768279 /nfs/dbraw/zinc/76/82/79/572768279.db2.gz AKZANCVFGRCRBX-UHFFFAOYSA-N 0 0 180.207 0.389 10 0 ACAERN COC(=O)CCCn1cccc1CO 85588597 572768291 /nfs/dbraw/zinc/76/82/91/572768291.db2.gz YNPIMZWHVVFDGW-UHFFFAOYSA-N 0 0 197.234 0.934 10 0 ACAERN COCCCCC(=O)[C@H](C)O 307918890 572768308 /nfs/dbraw/zinc/76/83/08/572768308.db2.gz FSXOHOYCLISUEF-ZETCQYMHSA-N 0 0 160.213 0.753 10 0 ACAERN CSC(C)(C)COC(=O)CO 307919089 572768314 /nfs/dbraw/zinc/76/83/14/572768314.db2.gz GGDBCKBXXQATDQ-UHFFFAOYSA-N 0 0 178.253 0.664 10 0 ACAERN COCCCCC(=O)[C@@H](C)O 307918889 572768326 /nfs/dbraw/zinc/76/83/26/572768326.db2.gz FSXOHOYCLISUEF-SSDOTTSWSA-N 0 0 160.213 0.753 10 0 ACAERN COC(C)(C)C(=O)OCCF 307918329 572768349 /nfs/dbraw/zinc/76/83/49/572768349.db2.gz DNUFZCAOHATDOG-UHFFFAOYSA-N 0 0 164.176 0.924 10 0 ACAERN CC(C)(C)N(C=O)CCO 117741249 572768444 /nfs/dbraw/zinc/76/84/44/572768444.db2.gz PIWMKPIUYSAXPV-UHFFFAOYSA-N 0 0 145.202 0.236 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]CCF 307920160 572768502 /nfs/dbraw/zinc/76/85/02/572768502.db2.gz IUBZCVMTRTVXLA-XQRVVYSFSA-N 0 0 161.176 0.576 10 0 ACAERN CCOCC[C@@H](C)[C@H](O)CO 307920423 572768521 /nfs/dbraw/zinc/76/85/21/572768521.db2.gz JSLCHTRBZDGJQR-HTQZYQBOSA-N 0 0 162.229 0.402 10 0 ACAERN CCOC(=O)[C@H](N)Cc1ccn(C)c1 85590190 572768577 /nfs/dbraw/zinc/76/85/77/572768577.db2.gz JUYYXHZWPMLURG-SECBINFHSA-N 0 0 196.250 0.458 10 0 ACAERN COCOC/C=C/[C@@H](C)CO 307919991 572768609 /nfs/dbraw/zinc/76/86/09/572768609.db2.gz IABMDUSLBNEGJD-MPJRPATESA-N 0 0 160.213 0.792 10 0 ACAERN COC(=O)CNCc1ccn(C)c1 85589769 572768611 /nfs/dbraw/zinc/76/86/11/572768611.db2.gz RJKULUAHOFCEIX-UHFFFAOYSA-N 0 0 182.223 0.288 10 0 ACAERN CO[C@@H]1CCCC[C@]12NC(=O)N=C2N 234831085 572768628 /nfs/dbraw/zinc/76/86/28/572768628.db2.gz XJIUEKSHMFJKBZ-MUWHJKNJSA-N 0 0 197.238 0.395 10 0 ACAERN OCc1ccn(CCn2ccnc2)c1 85589462 572768630 /nfs/dbraw/zinc/76/86/30/572768630.db2.gz PESIFVLJKLYIJG-UHFFFAOYSA-N 0 0 191.234 0.877 10 0 ACAERN COCCONCCCCF 307920124 572768637 /nfs/dbraw/zinc/76/86/37/572768637.db2.gz IOTFAZULKUSCJH-UHFFFAOYSA-N 0 0 165.208 0.904 10 0 ACAERN COC[C@H](C)CN(C)C(N)=S 307919651 572768664 /nfs/dbraw/zinc/76/86/64/572768664.db2.gz HHJBRAWDWUGSCU-ZCFIWIBFSA-N 0 0 176.285 0.444 10 0 ACAERN C/C(=C/C[NH2+]CCCCO)C(=O)[O-] 308123830 572768713 /nfs/dbraw/zinc/76/87/13/572768713.db2.gz UJJJASKROXAWRN-YWEYNIOJSA-N 0 0 187.239 0.379 10 0 ACAERN CC[C@@H](CO)CO[C@H]1CCOC1 308123461 572768749 /nfs/dbraw/zinc/76/87/49/572768749.db2.gz SMAYSVGMKSEXRQ-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN COC(=O)[C@@H](N)Cc1ccn(C)c1 85590214 572769506 /nfs/dbraw/zinc/76/95/06/572769506.db2.gz LOZBZZBETZNBBO-QMMMGPOBSA-N 0 0 182.223 0.068 10 0 ACAERN CC[C@H](CO)CO[C@H]1CCOC1 308123459 572768794 /nfs/dbraw/zinc/76/87/94/572768794.db2.gz SMAYSVGMKSEXRQ-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN CCCCOC1=C[C@H](O)COC1=O 308123869 572768800 /nfs/dbraw/zinc/76/88/00/572768800.db2.gz UOPMTBLCJUCOMA-ZETCQYMHSA-N 0 0 186.207 0.605 10 0 ACAERN NC(=O)c1cccc(N)c1OCCF 236221060 572768909 /nfs/dbraw/zinc/76/89/09/572768909.db2.gz CVBYOZCCJJHIGV-UHFFFAOYSA-N 0 0 198.197 0.716 10 0 ACAERN CC[C@H](CO)CO[C@@H]1CCOC1 308123462 572768971 /nfs/dbraw/zinc/76/89/71/572768971.db2.gz SMAYSVGMKSEXRQ-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN O=C([O-])CC[NH2+]CCCCF 307920666 572768995 /nfs/dbraw/zinc/76/89/95/572768995.db2.gz KNFVPKRSCLSTRO-UHFFFAOYSA-N 0 0 163.192 0.800 10 0 ACAERN COC(=O)Cn1ccc(CO)c1 85589196 572769084 /nfs/dbraw/zinc/76/90/84/572769084.db2.gz LAYOQTGBVFHMIC-UHFFFAOYSA-N 0 0 169.180 0.153 10 0 ACAERN CCOc1cncc(C(=O)OC)n1 85680952 572769202 /nfs/dbraw/zinc/76/92/02/572769202.db2.gz YZXQAAJCZCLBDI-UHFFFAOYSA-N 0 0 182.179 0.662 10 0 ACAERN CCOCC[C@@H](C)[C@@H](O)CO 307920425 572769226 /nfs/dbraw/zinc/76/92/26/572769226.db2.gz JSLCHTRBZDGJQR-SFYZADRCSA-N 0 0 162.229 0.402 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]CC1(CO)CC1 236470046 572769250 /nfs/dbraw/zinc/76/92/50/572769250.db2.gz PTAYODKPOBWXSL-SFYZADRCSA-N 0 0 199.250 0.212 10 0 ACAERN CCOCC[C@H](C)[C@@H](O)CO 307920426 572769266 /nfs/dbraw/zinc/76/92/66/572769266.db2.gz JSLCHTRBZDGJQR-YUMQZZPRSA-N 0 0 162.229 0.402 10 0 ACAERN C/C=C\[C@@H](O)C(=O)NC(C)(C)C 307919706 572769309 /nfs/dbraw/zinc/76/93/09/572769309.db2.gz ZOEZFIQBUSHZOD-KXTMECRCSA-N 0 0 171.240 0.838 10 0 ACAERN CCOC(=O)/C=C\[C@](C)(O)[C@H](C)O 308123836 572769318 /nfs/dbraw/zinc/76/93/18/572769318.db2.gz UJZVDYPDEOSQDQ-WGBRSWHNSA-N 0 0 188.223 0.238 10 0 ACAERN C[C@@H](CC1CC1)[NH2+]C[C@@H](O)C(=O)[O-] 308126437 572771630 /nfs/dbraw/zinc/77/16/30/572771630.db2.gz DGJHIIPHXVTPBM-POYBYMJQSA-N 0 0 187.239 0.210 10 0 ACAERN OCc1ccn(CCn2cccn2)c1 85589487 572769471 /nfs/dbraw/zinc/76/94/71/572769471.db2.gz PWXAXZAIVCQSQL-UHFFFAOYSA-N 0 0 191.234 0.877 10 0 ACAERN CCOCC(=O)N(CC)OC 307918384 572769474 /nfs/dbraw/zinc/76/94/74/572769474.db2.gz DVLLCCPWSFMUJJ-UHFFFAOYSA-N 0 0 161.201 0.433 10 0 ACAERN CCOCC[C@H](C)[C@H](O)CO 307920424 572769513 /nfs/dbraw/zinc/76/95/13/572769513.db2.gz JSLCHTRBZDGJQR-JGVFFNPUSA-N 0 0 162.229 0.402 10 0 ACAERN C/C=C\[C@H](O)C(=O)NC(C)(C)C 307919707 572769532 /nfs/dbraw/zinc/76/95/32/572769532.db2.gz ZOEZFIQBUSHZOD-RBSILHGTSA-N 0 0 171.240 0.838 10 0 ACAERN CCCNC(=O)Cn1ccc(CO)c1 85589559 572769550 /nfs/dbraw/zinc/76/95/50/572769550.db2.gz FCZQBPWLYTUQBL-UHFFFAOYSA-N 0 0 196.250 0.507 10 0 ACAERN COCC(=O)OCCC1CC1 307919918 572769551 /nfs/dbraw/zinc/76/95/51/572769551.db2.gz HWTZHVXKAOWHAE-UHFFFAOYSA-N 0 0 158.197 0.976 10 0 ACAERN COCOC/C=C\[C@@H](C)CO 307919993 572769554 /nfs/dbraw/zinc/76/95/54/572769554.db2.gz IABMDUSLBNEGJD-TUUFMJSCSA-N 0 0 160.213 0.792 10 0 ACAERN CSCCN(C)C(=O)[C@H](C)O 307920145 572769567 /nfs/dbraw/zinc/76/95/67/572769567.db2.gz IRQBARJMCSWBKH-LURJTMIESA-N 0 0 177.269 0.189 10 0 ACAERN CCOC(=O)NOCC(F)F 307920128 572769581 /nfs/dbraw/zinc/76/95/81/572769581.db2.gz IOUVCKNBLXXBQC-UHFFFAOYSA-N 0 0 169.127 0.929 10 0 ACAERN C[C@H](Cn1ccc(CO)c1)C(N)=O 85589385 572769657 /nfs/dbraw/zinc/76/96/57/572769657.db2.gz NSNXVNTYMYOGRH-SSDOTTSWSA-N 0 0 182.223 0.102 10 0 ACAERN COCOC/C=C/[C@H](C)CO 307919992 572769673 /nfs/dbraw/zinc/76/96/73/572769673.db2.gz IABMDUSLBNEGJD-RTMURIBGSA-N 0 0 160.213 0.792 10 0 ACAERN COCOC/C=C\[C@H](C)CO 307919994 572769677 /nfs/dbraw/zinc/76/96/77/572769677.db2.gz IABMDUSLBNEGJD-VEMNSZJBSA-N 0 0 160.213 0.792 10 0 ACAERN CC(=O)OCC/C=C/[C@H](C)O 307919846 572769695 /nfs/dbraw/zinc/76/96/95/572769695.db2.gz HNGBWLCTEUFINQ-MZTFZBDOSA-N 0 0 158.197 0.877 10 0 ACAERN C/C=C/COc1cncc(CO)n1 85695683 572769723 /nfs/dbraw/zinc/76/97/23/572769723.db2.gz GGHIVOUHNKQUFW-NSCUHMNNSA-N 0 0 180.207 0.924 10 0 ACAERN Cc1csc(CC(=O)[C@@H](C)O)n1 235258199 572769740 /nfs/dbraw/zinc/76/97/40/572769740.db2.gz MVPUTRXRTDBKMA-ZCFIWIBFSA-N 0 0 185.248 0.944 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)OC 307919988 572769747 /nfs/dbraw/zinc/76/97/47/572769747.db2.gz HZZGKOLYWUHBIS-ZCFIWIBFSA-N 0 0 161.201 0.456 10 0 ACAERN CC(=O)OCC/C=C\[C@@H](C)O 307919848 572769833 /nfs/dbraw/zinc/76/98/33/572769833.db2.gz HNGBWLCTEUFINQ-YSCPKTQFSA-N 0 0 158.197 0.877 10 0 ACAERN CCN(C)c1cncc(C(=O)OC)n1 85693820 572769859 /nfs/dbraw/zinc/76/98/59/572769859.db2.gz SZBUWCKYAFXASH-UHFFFAOYSA-N 0 0 195.222 0.719 10 0 ACAERN CCn1ccc(C[NH2+]CC(=O)[O-])c1 85605279 572769865 /nfs/dbraw/zinc/76/98/65/572769865.db2.gz QIBUOTPHXBJXDJ-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN C=CC(=O)N(C)C[C@@H](C)OC 307919599 572769884 /nfs/dbraw/zinc/76/98/84/572769884.db2.gz HDCUOFKDMDFNTF-SSDOTTSWSA-N 0 0 157.213 0.666 10 0 ACAERN COC[C@@H](C)CN(C)C(N)=S 307919649 572769898 /nfs/dbraw/zinc/76/98/98/572769898.db2.gz HHJBRAWDWUGSCU-LURJTMIESA-N 0 0 176.285 0.444 10 0 ACAERN C[C@@]1(N)C(=O)Nc2cccc(N)c21 713746841 572769904 /nfs/dbraw/zinc/76/99/04/572769904.db2.gz FOZCUOVEHAUBMD-VIFPVBQESA-N 0 0 177.207 0.395 10 0 ACAERN CCCOc1cncc(CO)n1 85695651 572769975 /nfs/dbraw/zinc/76/99/75/572769975.db2.gz GOAUINWRIYAVNV-UHFFFAOYSA-N 0 0 168.196 0.758 10 0 ACAERN CCn1ccc(C[C@H]([NH3+])C(=O)[O-])c1 85605493 572770051 /nfs/dbraw/zinc/77/00/51/572770051.db2.gz DALZSMQVKZGPNV-QMMMGPOBSA-N 0 0 182.223 0.462 10 0 ACAERN C[C@@H](CC1CC1)[NH2+]C[C@H](O)C(=O)[O-] 308126440 572770063 /nfs/dbraw/zinc/77/00/63/572770063.db2.gz DGJHIIPHXVTPBM-XPUUQOCRSA-N 0 0 187.239 0.210 10 0 ACAERN CCCOc1cc(C(N)=S)ncn1 308126029 572770180 /nfs/dbraw/zinc/77/01/80/572770180.db2.gz AUTPBMATOYSKRJ-UHFFFAOYSA-N 0 0 197.263 0.900 10 0 ACAERN COC(=O)C=CNCc1ccon1 234577869 572770195 /nfs/dbraw/zinc/77/01/95/572770195.db2.gz PZEOFUGQYWRHSE-DUXPYHPUSA-N 0 0 182.179 0.451 10 0 ACAERN COC[C@H](C)[C@@H](C)NS(C)(=O)=O 308125375 572770238 /nfs/dbraw/zinc/77/02/38/572770238.db2.gz VEHPGTNZFGNJGV-NKWVEPMBSA-N 0 0 195.284 0.207 10 0 ACAERN COCCOC[C@H](O)C(F)F 307918328 572770250 /nfs/dbraw/zinc/77/02/50/572770250.db2.gz DNSBFLNVECNALR-YFKPBYRVSA-N 0 0 170.155 0.275 10 0 ACAERN COCCOC[C@@H](O)C(F)F 307918327 572770276 /nfs/dbraw/zinc/77/02/76/572770276.db2.gz DNSBFLNVECNALR-RXMQYKEDSA-N 0 0 170.155 0.275 10 0 ACAERN COC(=O)C(C)(C)C(=O)[C@H](C)OC 308126052 572770277 /nfs/dbraw/zinc/77/02/77/572770277.db2.gz AWKQNVAYFOTVPZ-LURJTMIESA-N 0 0 188.223 0.790 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]CCF 307920159 572770442 /nfs/dbraw/zinc/77/04/42/572770442.db2.gz IUBZCVMTRTVXLA-GQCTYLIASA-N 0 0 161.176 0.576 10 0 ACAERN COC[C@H](C)[C@H](C)NS(C)(=O)=O 308125374 572770455 /nfs/dbraw/zinc/77/04/55/572770455.db2.gz VEHPGTNZFGNJGV-BQBZGAKWSA-N 0 0 195.284 0.207 10 0 ACAERN O=C(COC(F)F)OC1CC1 307918359 572770464 /nfs/dbraw/zinc/77/04/64/572770464.db2.gz DTCQBPBOJURTNW-UHFFFAOYSA-N 0 0 166.123 0.931 10 0 ACAERN CCCn1ccc(C[C@@H]([NH3+])C(=O)[O-])c1 85605499 572770466 /nfs/dbraw/zinc/77/04/66/572770466.db2.gz XCGREOJREJMKAK-SECBINFHSA-N 0 0 196.250 0.853 10 0 ACAERN CCN(CC)c1cncc(CO)n1 85695223 572770470 /nfs/dbraw/zinc/77/04/70/572770470.db2.gz BZHNUIOAEGQHCJ-UHFFFAOYSA-N 0 0 181.239 0.815 10 0 ACAERN CN(C)C(=O)Cn1ccc(CO)c1 85588699 572770473 /nfs/dbraw/zinc/77/04/73/572770473.db2.gz ABLDPXBNEFUUSA-UHFFFAOYSA-N 0 0 182.223 0.069 10 0 ACAERN CCCn1ccc(C[C@H]([NH3+])C(=O)[O-])c1 85605497 572770518 /nfs/dbraw/zinc/77/05/18/572770518.db2.gz XCGREOJREJMKAK-VIFPVBQESA-N 0 0 196.250 0.853 10 0 ACAERN COC(=O)CCCn1ccc(CO)c1 85589621 572770528 /nfs/dbraw/zinc/77/05/28/572770528.db2.gz PPTQLTHLRMFJSS-UHFFFAOYSA-N 0 0 197.234 0.934 10 0 ACAERN CC(C)n1cc(CNN(C)C)nn1 308126102 572770621 /nfs/dbraw/zinc/77/06/21/572770621.db2.gz AZEZAZJLRVGFLE-UHFFFAOYSA-N 0 0 183.259 0.425 10 0 ACAERN CC[NH+](CC)CCOCCC(=O)[O-] 308125950 572770622 /nfs/dbraw/zinc/77/06/22/572770622.db2.gz AKGJZDLUBMOCNZ-UHFFFAOYSA-N 0 0 189.255 0.820 10 0 ACAERN CCn1ccc(C[C@@H](N)C(=O)OC)c1 85605539 572770702 /nfs/dbraw/zinc/77/07/02/572770702.db2.gz ARFFJSNNMPPSNB-SECBINFHSA-N 0 0 196.250 0.551 10 0 ACAERN CCOC(=O)C(F)(F)OCCOC 85680766 572770735 /nfs/dbraw/zinc/77/07/35/572770735.db2.gz YEGMQYWAFHMDRF-UHFFFAOYSA-N 0 0 198.165 0.805 10 0 ACAERN COC(=O)C(C)(C)C(=O)[C@@H](C)OC 308126054 572770779 /nfs/dbraw/zinc/77/07/79/572770779.db2.gz AWKQNVAYFOTVPZ-ZCFIWIBFSA-N 0 0 188.223 0.790 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1ccn(C)c1 85590194 572770792 /nfs/dbraw/zinc/77/07/92/572770792.db2.gz JUYYXHZWPMLURG-VIFPVBQESA-N 0 0 196.250 0.458 10 0 ACAERN CO[C@@H]1CCCC[C@]12OC(N)=NC2=O 234831647 572770793 /nfs/dbraw/zinc/77/07/93/572770793.db2.gz WCKKHPUPZHMVRK-MUWHJKNJSA-N 0 0 198.222 0.186 10 0 ACAERN COCCOCCn1ccc(CO)c1 85589512 572770855 /nfs/dbraw/zinc/77/08/55/572770855.db2.gz IHQUFDRYEZJYQH-UHFFFAOYSA-N 0 0 199.250 0.643 10 0 ACAERN COC(=O)[C@H](O)[C@H](C)[C@H]1CCCO1 308126363 572770908 /nfs/dbraw/zinc/77/09/08/572770908.db2.gz ATSSYSDGPLUUSP-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN CC(=O)Nc1ccc(N)c(=O)cc1 141542404 572770928 /nfs/dbraw/zinc/77/09/28/572770928.db2.gz QLHZFSXLZQLWKW-UHFFFAOYSA-N 0 0 178.191 0.587 10 0 ACAERN CSc1nccn1N 141541918 572770952 /nfs/dbraw/zinc/77/09/52/572770952.db2.gz NPHFBOCZQCPJPO-UHFFFAOYSA-N 0 0 129.188 0.319 10 0 ACAERN CCNC(=O)Cn1ccc(CO)c1 85589002 572771052 /nfs/dbraw/zinc/77/10/52/572771052.db2.gz KCPLMONBRXYXQZ-UHFFFAOYSA-N 0 0 182.223 0.117 10 0 ACAERN C/C=C(/C)[C@@H](O)COCOC 307931789 572771114 /nfs/dbraw/zinc/77/11/14/572771114.db2.gz VNKQROZMQDQZFX-NZGHECTNSA-N 0 0 160.213 0.934 10 0 ACAERN C[C@H](CC1CC1)[NH2+]C[C@H](O)C(=O)[O-] 308126438 572771121 /nfs/dbraw/zinc/77/11/21/572771121.db2.gz DGJHIIPHXVTPBM-SVRRBLITSA-N 0 0 187.239 0.210 10 0 ACAERN CON(CCO)C(=O)C(C)C 307924330 572771700 /nfs/dbraw/zinc/77/17/00/572771700.db2.gz OTPOXJOEDFZUQQ-UHFFFAOYSA-N 0 0 161.201 0.025 10 0 ACAERN COCC1=CC[C@H](O)C1 141572010 572771215 /nfs/dbraw/zinc/77/12/15/572771215.db2.gz SFZOIIUMJVFZAM-ZETCQYMHSA-N 0 0 128.171 0.714 10 0 ACAERN CC[C@H]([NH2+]CCCF)C(N)=O 307930962 572771707 /nfs/dbraw/zinc/77/17/07/572771707.db2.gz VLZRLDNJXDMXKJ-LURJTMIESA-N 0 0 162.208 0.200 10 0 ACAERN CC(C)NC(=O)Cn1ccc(CO)c1 85589573 572771279 /nfs/dbraw/zinc/77/12/79/572771279.db2.gz VOMLZRGEWRBVPQ-UHFFFAOYSA-N 0 0 196.250 0.505 10 0 ACAERN OCCCCn1ccc(CO)c1 85589645 572771324 /nfs/dbraw/zinc/77/13/24/572771324.db2.gz BWIJSCFOAQUKML-UHFFFAOYSA-N 0 0 169.224 0.753 10 0 ACAERN CCOC(=O)CNCc1ccn(C)c1 85590807 572771378 /nfs/dbraw/zinc/77/13/78/572771378.db2.gz KDDWZOIGWVAHJI-UHFFFAOYSA-N 0 0 196.250 0.678 10 0 ACAERN COC(=O)[C@H](O)[C@@H](C)[C@H]1CCCO1 308126371 572771423 /nfs/dbraw/zinc/77/14/23/572771423.db2.gz ATSSYSDGPLUUSP-XLPZGREQSA-N 0 0 188.223 0.335 10 0 ACAERN CCCN(C)c1cncc(CO)n1 85695274 572771424 /nfs/dbraw/zinc/77/14/24/572771424.db2.gz RWXGRDIKJMDNBD-UHFFFAOYSA-N 0 0 181.239 0.815 10 0 ACAERN C[C@H](CCO)CNC(=O)N(C)C 85696664 572771430 /nfs/dbraw/zinc/77/14/30/572771430.db2.gz RLQQAPWMZOROEA-SSDOTTSWSA-N 0 0 174.244 0.276 10 0 ACAERN CCN(C)C(=O)Cn1ccc(CO)c1 85589034 572771454 /nfs/dbraw/zinc/77/14/54/572771454.db2.gz UPQUTBCMLUCXMR-UHFFFAOYSA-N 0 0 196.250 0.459 10 0 ACAERN CS[C@@H](CCCC[NH3+])C(=O)[O-] 307924668 572771471 /nfs/dbraw/zinc/77/14/71/572771471.db2.gz OWBVDYFRZVDLQS-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN CCOC(=O)Cn1ccc(CO)c1 85588677 572771513 /nfs/dbraw/zinc/77/15/13/572771513.db2.gz TXVUSYFMHMMSRK-UHFFFAOYSA-N 0 0 183.207 0.544 10 0 ACAERN C[C@H](O)[C@H](O)CC(=O)c1ccco1 308126014 572771518 /nfs/dbraw/zinc/77/15/18/572771518.db2.gz ARELONUSKWJQTM-NKWVEPMBSA-N 0 0 184.191 0.594 10 0 ACAERN OC[C@@H](O)c1ccc(Cl)nc1 141545753 572771589 /nfs/dbraw/zinc/77/15/89/572771589.db2.gz OUDZOEMYROCLKU-ZCFIWIBFSA-N 0 0 173.599 0.761 10 0 ACAERN COC[C@@H](C)[C@@H](O)C1=COCC1 308125837 572771602 /nfs/dbraw/zinc/77/16/02/572771602.db2.gz VJRRYMKQZNCOIR-VXNVDRBHSA-N 0 0 172.224 0.934 10 0 ACAERN CC[C@H](NCCF)C(=O)OC 307925042 572771733 /nfs/dbraw/zinc/77/17/33/572771733.db2.gz PNAHZCHHJDTNEY-LURJTMIESA-N 0 0 163.192 0.497 10 0 ACAERN CCOC(=O)CN[C@@H](C)CF 307923619 572771737 /nfs/dbraw/zinc/77/17/37/572771737.db2.gz NVMCSJYBNAPNEZ-LURJTMIESA-N 0 0 163.192 0.497 10 0 ACAERN COC[C@@H](C)[C@@H](C)NS(C)(=O)=O 308125376 572771770 /nfs/dbraw/zinc/77/17/70/572771770.db2.gz VEHPGTNZFGNJGV-RNFRBKRXSA-N 0 0 195.284 0.207 10 0 ACAERN CCSC[C@@H]([NH3+])c1cnn(C)n1 307931003 572771785 /nfs/dbraw/zinc/77/17/85/572771785.db2.gz CCCWLQWBLJQASX-ZCFIWIBFSA-N 0 0 186.284 0.568 10 0 ACAERN COC1C[NH+](CCCCCO)C1 307931514 572771809 /nfs/dbraw/zinc/77/18/09/572771809.db2.gz XGHOUVUVQNRTHQ-UHFFFAOYSA-N 0 0 173.256 0.480 10 0 ACAERN CCn1ccc(C[C@@H]([NH3+])C(=O)[O-])c1 85605496 572771848 /nfs/dbraw/zinc/77/18/48/572771848.db2.gz DALZSMQVKZGPNV-MRVPVSSYSA-N 0 0 182.223 0.462 10 0 ACAERN CCOC(=O)[C@H](O)COC1CCC1 308126428 572771884 /nfs/dbraw/zinc/77/18/84/572771884.db2.gz DEZACDVDUNBPDM-MRVPVSSYSA-N 0 0 188.223 0.480 10 0 ACAERN CNC(=O)CCCn1ccc(CO)c1 85589470 572771922 /nfs/dbraw/zinc/77/19/22/572771922.db2.gz LXNLCHNFEJSRDN-UHFFFAOYSA-N 0 0 196.250 0.507 10 0 ACAERN OC[C@H]1N[C@@H](C2CC2)c2c[nH]nc21 141548654 572771928 /nfs/dbraw/zinc/77/19/28/572771928.db2.gz SUKHAZXZSJRJQO-SFYZADRCSA-N 0 0 179.223 0.497 10 0 ACAERN OCC[C@@H]1C[C@H](CO)C[C@H](CO)C1 308126003 572771956 /nfs/dbraw/zinc/77/19/56/572771956.db2.gz APWQKJRQBWKPIF-ILWJIGKKSA-N 0 0 188.267 0.386 10 0 ACAERN CCCN(C)C(=O)[C@@H](O)CC 307925445 572771965 /nfs/dbraw/zinc/77/19/65/572771965.db2.gz PSPAXCSWKXJXBG-ZETCQYMHSA-N 0 0 159.229 0.626 10 0 ACAERN CCOC(=O)CN[C@H](C)CF 307923620 572771970 /nfs/dbraw/zinc/77/19/70/572771970.db2.gz NVMCSJYBNAPNEZ-ZCFIWIBFSA-N 0 0 163.192 0.497 10 0 ACAERN NC(=O)CCCCSCCO 307920678 572772016 /nfs/dbraw/zinc/77/20/16/572772016.db2.gz KPAVVEXKEKFRSB-UHFFFAOYSA-N 0 0 177.269 0.368 10 0 ACAERN CSCCC(=O)OCC[NH+](C)C 307931345 572772051 /nfs/dbraw/zinc/77/20/51/572772051.db2.gz HBLDHQBEFYIFGU-UHFFFAOYSA-N 0 0 191.296 0.844 10 0 ACAERN CCOC(=O)[C@@H](O)C[N@H+](C)C1CC1 308125909 572772138 /nfs/dbraw/zinc/77/21/38/572772138.db2.gz AJYHHKKHMQKJOR-QMMMGPOBSA-N 0 0 187.239 0.005 10 0 ACAERN C/C=C\C=C/C(=O)N1CCNC(=O)C1 214203502 572772141 /nfs/dbraw/zinc/77/21/41/572772141.db2.gz YAWAYCKVVJUGGP-LDIADDGTSA-N 0 0 194.234 0.077 10 0 ACAERN C[NH+](C)CCC[S@](C)=O 526870181 572772177 /nfs/dbraw/zinc/77/21/77/572772177.db2.gz BERMBFYIUZBDBY-VIFPVBQESA-N 0 0 149.259 0.317 10 0 ACAERN CCn1ccc(C[C@H](N)C(=O)OC)c1 85605536 572772259 /nfs/dbraw/zinc/77/22/59/572772259.db2.gz ARFFJSNNMPPSNB-VIFPVBQESA-N 0 0 196.250 0.551 10 0 ACAERN CC[C@@H]([NH2+]CCCF)C(N)=O 307930963 572772260 /nfs/dbraw/zinc/77/22/60/572772260.db2.gz VLZRLDNJXDMXKJ-ZCFIWIBFSA-N 0 0 162.208 0.200 10 0 ACAERN COC[C@@H](C)[C@H](C)NS(C)(=O)=O 308125377 572772274 /nfs/dbraw/zinc/77/22/74/572772274.db2.gz VEHPGTNZFGNJGV-RQJHMYQMSA-N 0 0 195.284 0.207 10 0 ACAERN CCc1nc(N)c(C(=O)OC)n1C 141554756 572772289 /nfs/dbraw/zinc/77/22/89/572772289.db2.gz MCVYQHGBFDQWMZ-UHFFFAOYSA-N 0 0 183.211 0.351 10 0 ACAERN CCC[C@H](O)[C@@H](CO)OC(C)=O 308125522 572772426 /nfs/dbraw/zinc/77/24/26/572772426.db2.gz VGOURYBMWVFWDB-JGVFFNPUSA-N 0 0 176.212 0.071 10 0 ACAERN CC(C)OC(=O)Cn1ccc(CO)c1 85589185 572772474 /nfs/dbraw/zinc/77/24/74/572772474.db2.gz PQXBMVINIJDIKQ-UHFFFAOYSA-N 0 0 197.234 0.932 10 0 ACAERN COC(=O)[C@H](C)[C@@H](CCCO)OC 308125648 572772506 /nfs/dbraw/zinc/77/25/06/572772506.db2.gz AAOQVTWJBCLJIT-HTQZYQBOSA-N 0 0 190.239 0.583 10 0 ACAERN COCC1=CC[C@@H](O)C1 141571796 572772516 /nfs/dbraw/zinc/77/25/16/572772516.db2.gz SFZOIIUMJVFZAM-SSDOTTSWSA-N 0 0 128.171 0.714 10 0 ACAERN CC[C@@H](C(=O)OCCOC)[C@H](C)O 308125940 572772549 /nfs/dbraw/zinc/77/25/49/572772549.db2.gz AMHKQHQKOBECHF-JGVFFNPUSA-N 0 0 190.239 0.583 10 0 ACAERN C/C=C(\C)[C@H](O)COCOC 307931795 572772551 /nfs/dbraw/zinc/77/25/51/572772551.db2.gz VNKQROZMQDQZFX-RXLGXGPVSA-N 0 0 160.213 0.934 10 0 ACAERN C[C@H](CC1CC1)[NH2+]C[C@@H](O)C(=O)[O-] 308126435 572772554 /nfs/dbraw/zinc/77/25/54/572772554.db2.gz DGJHIIPHXVTPBM-HTRCEHHLSA-N 0 0 187.239 0.210 10 0 ACAERN CS/C=C\C(=O)N1CC[C@@H](O)C1 307931295 572772581 /nfs/dbraw/zinc/77/25/81/572772581.db2.gz GWYUDGLVMPMFQJ-YSCPKTQFSA-N 0 0 187.264 0.456 10 0 ACAERN [NH3+]C[C@](CCCO)(C(=O)[O-])C1CC1 236222107 572772582 /nfs/dbraw/zinc/77/25/82/572772582.db2.gz FZQMIIBNJKBYLI-VIFPVBQESA-N 0 0 187.239 0.199 10 0 ACAERN COC(=O)[C@H](N)Cc1ccn(C)c1 85590218 572772594 /nfs/dbraw/zinc/77/25/94/572772594.db2.gz LOZBZZBETZNBBO-MRVPVSSYSA-N 0 0 182.223 0.068 10 0 ACAERN C[C@@H](O)CCCn1ccc(N)n1 307930971 572772595 /nfs/dbraw/zinc/77/25/95/572772595.db2.gz CAAZHBMVBOPKMR-SSDOTTSWSA-N 0 0 169.228 0.626 10 0 ACAERN CO[N-]C(=O)CSC(=S)OC 307923742 572772632 /nfs/dbraw/zinc/77/26/32/572772632.db2.gz OCOZNPJBOOONTN-UHFFFAOYSA-N 0 0 195.265 0.329 10 0 ACAERN COC(=O)CCn1ccc(CO)c1 85589179 572772650 /nfs/dbraw/zinc/77/26/50/572772650.db2.gz CWSZSDDKXZTQKS-UHFFFAOYSA-N 0 0 183.207 0.544 10 0 ACAERN O=C1CC[C@H](O)[C@@H]2CCCN12 141539097 572772668 /nfs/dbraw/zinc/77/26/68/572772668.db2.gz ZFWFXXUMCVXKSR-BQBZGAKWSA-N 0 0 155.197 0.132 10 0 ACAERN CC[C@@H](NCCF)C(=O)OC 307925043 572772849 /nfs/dbraw/zinc/77/28/49/572772849.db2.gz PNAHZCHHJDTNEY-ZCFIWIBFSA-N 0 0 163.192 0.497 10 0 ACAERN CCC[C@@H](O)[C@@H](CO)OC(C)=O 308125518 572772864 /nfs/dbraw/zinc/77/28/64/572772864.db2.gz VGOURYBMWVFWDB-HTQZYQBOSA-N 0 0 176.212 0.071 10 0 ACAERN CCOCCOc1cn[nH]c1 307924167 572772885 /nfs/dbraw/zinc/77/28/85/572772885.db2.gz OKRAAPADCUZSJI-UHFFFAOYSA-N 0 0 156.185 0.825 10 0 ACAERN OCc1cncc(OCC2CC2)n1 85695647 572772908 /nfs/dbraw/zinc/77/29/08/572772908.db2.gz KXCKWDGAEXDOQD-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN CCC[C@@](C)(CO)[C@H](O)CO 307924209 572772981 /nfs/dbraw/zinc/77/29/81/572772981.db2.gz OMHGOIIGQRHDTO-SFYZADRCSA-N 0 0 162.229 0.138 10 0 ACAERN CCOC(=O)[C@@H](O)COC1CCC1 308126430 572773036 /nfs/dbraw/zinc/77/30/36/572773036.db2.gz DEZACDVDUNBPDM-QMMMGPOBSA-N 0 0 188.223 0.480 10 0 ACAERN CC(C)(C)OC(=O)[C@@](C)(O)CO 307931148 572773050 /nfs/dbraw/zinc/77/30/50/572773050.db2.gz CJMWZUMIICXQCR-QMMMGPOBSA-N 0 0 176.212 0.071 10 0 ACAERN O[C@H]1CC[C@H]2CC[C@@H]1OC2 141537077 572773076 /nfs/dbraw/zinc/77/30/76/572773076.db2.gz OUHHPBVYPORFSE-FXQIFTODSA-N 0 0 142.198 0.936 10 0 ACAERN C/C=C(\C)[C@@H](O)COCOC 307931783 572773165 /nfs/dbraw/zinc/77/31/65/572773165.db2.gz VNKQROZMQDQZFX-IPWDFOCMSA-N 0 0 160.213 0.934 10 0 ACAERN C[NH+](C)CCC[S@@](C)=O 526870180 572773191 /nfs/dbraw/zinc/77/31/91/572773191.db2.gz BERMBFYIUZBDBY-SECBINFHSA-N 0 0 149.259 0.317 10 0 ACAERN CC(C)C(=O)CC(=O)N(C)CCO 308126694 572773219 /nfs/dbraw/zinc/77/32/19/572773219.db2.gz BJFQIUDUQULGSW-SOFGYWHQSA-N 0 0 187.239 0.535 10 0 ACAERN CC(=O)OCc1cnc(N)cn1 141547856 572773225 /nfs/dbraw/zinc/77/32/25/572773225.db2.gz DKWZYQPBQOMLKX-UHFFFAOYSA-N 0 0 167.168 0.122 10 0 ACAERN C[C@@H]1CCC(=O)N1CCCCO 307925170 572773267 /nfs/dbraw/zinc/77/32/67/572773267.db2.gz KKULMTRNXWFGNO-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN C/C=C\C=C\C(=O)N1CCNC(=O)C1 214203613 572773271 /nfs/dbraw/zinc/77/32/71/572773271.db2.gz YAWAYCKVVJUGGP-AWYLAFAOSA-N 0 0 194.234 0.077 10 0 ACAERN COC[C@@H](CCCCF)NN 307920669 572773318 /nfs/dbraw/zinc/77/33/18/572773318.db2.gz KOADBQZDQUPYDZ-SSDOTTSWSA-N 0 0 164.224 0.605 10 0 ACAERN CS[C@H](CCCC[NH3+])C(=O)[O-] 307924669 572773321 /nfs/dbraw/zinc/77/33/21/572773321.db2.gz OWBVDYFRZVDLQS-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCOC1 70992819 572773784 /nfs/dbraw/zinc/77/37/84/572773784.db2.gz FBYRMCMLTKUGTE-QMMMGPOBSA-N 0 0 173.212 0.228 10 0 ACAERN CCSC[C@H]([NH3+])c1cnn(C)n1 307931002 572773371 /nfs/dbraw/zinc/77/33/71/572773371.db2.gz CCCWLQWBLJQASX-LURJTMIESA-N 0 0 186.284 0.568 10 0 ACAERN COC[C@H](CCCCF)NN 307920670 572773376 /nfs/dbraw/zinc/77/33/76/572773376.db2.gz KOADBQZDQUPYDZ-ZETCQYMHSA-N 0 0 164.224 0.605 10 0 ACAERN CCOc1cncc(C(N)=O)c1 141546540 572773428 /nfs/dbraw/zinc/77/34/28/572773428.db2.gz ZOPRYFLXVRASTE-UHFFFAOYSA-N 0 0 166.180 0.579 10 0 ACAERN CCC[C@@](C)(CO)[C@@H](O)CO 307924212 572773455 /nfs/dbraw/zinc/77/34/55/572773455.db2.gz OMHGOIIGQRHDTO-YUMQZZPRSA-N 0 0 162.229 0.138 10 0 ACAERN CCC[C@@H](C(=O)OC)[C@H](C)O 307924665 572773473 /nfs/dbraw/zinc/77/34/73/572773473.db2.gz OVJAAHWATWTMSG-NKWVEPMBSA-N 0 0 160.213 0.957 10 0 ACAERN O=C(CO)[C@H](O)C1CCCC1 141533907 572773506 /nfs/dbraw/zinc/77/35/06/572773506.db2.gz GODWXPCFQAMLPN-MRVPVSSYSA-N 0 0 158.197 0.099 10 0 ACAERN N[C@]1(c2noc(C3CC3)n2)CCOC1 70993229 572773514 /nfs/dbraw/zinc/77/35/14/572773514.db2.gz QPBFRIKGRNRUBJ-SECBINFHSA-N 0 0 195.222 0.521 10 0 ACAERN C[C@H]1CCC(=O)N1CCCCO 307925171 572773518 /nfs/dbraw/zinc/77/35/18/572773518.db2.gz KKULMTRNXWFGNO-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@H](O)CCCn1ccc(N)n1 307930972 572773524 /nfs/dbraw/zinc/77/35/24/572773524.db2.gz CAAZHBMVBOPKMR-ZETCQYMHSA-N 0 0 169.228 0.626 10 0 ACAERN CCC[C@](C)(CO)[C@H](O)CO 307924206 572773556 /nfs/dbraw/zinc/77/35/56/572773556.db2.gz OMHGOIIGQRHDTO-HTQZYQBOSA-N 0 0 162.229 0.138 10 0 ACAERN COC(=O)/C=C\c1ncccn1 307924620 572773665 /nfs/dbraw/zinc/77/36/65/572773665.db2.gz PRNJLVLLELSJON-ARJAWSKDSA-N 0 0 164.164 0.663 10 0 ACAERN CCN(CC)S(=O)(=O)CCF 307924234 572773692 /nfs/dbraw/zinc/77/36/92/572773692.db2.gz ONMJKNVMHUKMHT-UHFFFAOYSA-N 0 0 183.248 0.628 10 0 ACAERN COC[C@@H](O)C(=O)c1cccnc1 308116662 572773710 /nfs/dbraw/zinc/77/37/10/572773710.db2.gz AVYAGGCYZGQJEY-MRVPVSSYSA-N 0 0 181.191 0.272 10 0 ACAERN O=C(CO)[C@@H](O)C1CCCC1 141534096 572773717 /nfs/dbraw/zinc/77/37/17/572773717.db2.gz GODWXPCFQAMLPN-QMMMGPOBSA-N 0 0 158.197 0.099 10 0 ACAERN O=C([O-])/C=C\C[NH2+][C@@H]1CCCOC1 308116650 572773830 /nfs/dbraw/zinc/77/38/30/572773830.db2.gz TVWVBEXOXHWXQD-IHDKTBNVSA-N 0 0 185.223 0.396 10 0 ACAERN COC[C@@H](C)[NH2+]C/C=C(\C)C(=O)[O-] 308116683 572773901 /nfs/dbraw/zinc/77/39/01/572773901.db2.gz TXOAUZBNLGLIIA-RXLGXGPVSA-N 0 0 187.239 0.642 10 0 ACAERN COC(OC)[C@@](C)(O)C(F)(F)F 85703197 572773936 /nfs/dbraw/zinc/77/39/36/572773936.db2.gz MFZKNISRONUCAW-RXMQYKEDSA-N 0 0 188.145 0.919 10 0 ACAERN OC[C@]1(NCC(F)(F)F)CCOC1 70993286 572773976 /nfs/dbraw/zinc/77/39/76/572773976.db2.gz USYYIXJKNKRPIK-ZCFIWIBFSA-N 0 0 199.172 0.290 10 0 ACAERN COC(OC)C(OC)C(OC)OC 308116659 572773979 /nfs/dbraw/zinc/77/39/79/572773979.db2.gz AVKRHGUZBJPJHK-UHFFFAOYSA-N 0 0 194.227 0.239 10 0 ACAERN COC(C)(C)O[C@H](CO)[C@@H](C)CO 308127038 572773985 /nfs/dbraw/zinc/77/39/85/572773985.db2.gz BPPNBZSVEWXIPO-JGVFFNPUSA-N 0 0 192.255 0.375 10 0 ACAERN CCn1cccc1C[C@H]([NH3+])C(=O)[O-] 85608093 572774002 /nfs/dbraw/zinc/77/40/02/572774002.db2.gz VONPCXMMWPCORW-QMMMGPOBSA-N 0 0 182.223 0.462 10 0 ACAERN COC[C@H](O)c1csc(OC)n1 308126730 572774010 /nfs/dbraw/zinc/77/40/10/572774010.db2.gz VSOOMLJSMRUUFM-LURJTMIESA-N 0 0 189.236 0.832 10 0 ACAERN CC(=O)C(=O)N(C)[C@H](C)C1CC1 307928581 572774221 /nfs/dbraw/zinc/77/42/21/572774221.db2.gz APATWGLPZQYXMZ-ZCFIWIBFSA-N 0 0 169.224 0.832 10 0 ACAERN CCCC[C@@](C)(O)[C@@H](O)CO 307927277 572774239 /nfs/dbraw/zinc/77/42/39/572774239.db2.gz SEZHSEYTQUKXPR-JGVFFNPUSA-N 0 0 162.229 0.281 10 0 ACAERN CNC(=O)C[NH2+]Cc1ccsc1C 308126903 572774240 /nfs/dbraw/zinc/77/42/40/572774240.db2.gz DVAJBCQOSSGKLO-UHFFFAOYSA-N 0 0 198.291 0.892 10 0 ACAERN CCCCCO[C@H](CO)C(=O)OC 308116647 572774271 /nfs/dbraw/zinc/77/42/71/572774271.db2.gz AUKXXAQFDLSGEG-MRVPVSSYSA-N 0 0 190.239 0.727 10 0 ACAERN CCCn1cccc1C[C@H]([NH3+])C(=O)[O-] 85608101 572774291 /nfs/dbraw/zinc/77/42/91/572774291.db2.gz QRFCCSVUWKYDNI-VIFPVBQESA-N 0 0 196.250 0.853 10 0 ACAERN COCC[N@H+](C)C1(C(=O)[O-])CCC1 308118391 572776021 /nfs/dbraw/zinc/77/60/21/572776021.db2.gz BIXFRPQLMFGPFQ-UHFFFAOYSA-N 0 0 187.239 0.572 10 0 ACAERN CCC[S@](=O)C[C@@H]1C[NH2+]CCO1 307928001 572774513 /nfs/dbraw/zinc/77/45/13/572774513.db2.gz AASYZHNBFUKDLA-UFBFGSQYSA-N 0 0 191.296 0.134 10 0 ACAERN CCC[S@@](=O)C[C@@H]1C[NH2+]CCO1 307928000 572774529 /nfs/dbraw/zinc/77/45/29/572774529.db2.gz AASYZHNBFUKDLA-QPUJVOFHSA-N 0 0 191.296 0.134 10 0 ACAERN N[C@@]1(c2noc(C3CC3)n2)CCOC1 70993227 572774561 /nfs/dbraw/zinc/77/45/61/572774561.db2.gz QPBFRIKGRNRUBJ-VIFPVBQESA-N 0 0 195.222 0.521 10 0 ACAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCOC1 70992816 572774579 /nfs/dbraw/zinc/77/45/79/572774579.db2.gz FBYRMCMLTKUGTE-MRVPVSSYSA-N 0 0 173.212 0.228 10 0 ACAERN COCC[C@H](COC)NC#N 307926301 572774581 /nfs/dbraw/zinc/77/45/81/572774581.db2.gz RBQNUZDXUHYDOX-SSDOTTSWSA-N 0 0 158.201 0.109 10 0 ACAERN C/C=C\CCN1CCC(=O)C1=O 307925639 572774619 /nfs/dbraw/zinc/77/46/19/572774619.db2.gz FMKXMKOMQJWNTI-IHWYPQMZSA-N 0 0 167.208 0.754 10 0 ACAERN CS[C@H](C)[C@H](C)OC(=O)CO 307928228 572774626 /nfs/dbraw/zinc/77/46/26/572774626.db2.gz SWZGLWXOVHDLJG-NTSWFWBYSA-N 0 0 178.253 0.662 10 0 ACAERN C[C@]1(/C=C\CO)CCC(=O)O1 307925903 572774743 /nfs/dbraw/zinc/77/47/43/572774743.db2.gz QLRRGCFMAUXUSG-LTMVXPGCSA-N 0 0 156.181 0.631 10 0 ACAERN O=C([O-])/C=C\C[NH2+][C@H]1CCCOC1 308116645 572774847 /nfs/dbraw/zinc/77/48/47/572774847.db2.gz TVWVBEXOXHWXQD-HEZXMNBVSA-N 0 0 185.223 0.396 10 0 ACAERN CCn1cccc1C[C@@H]([NH3+])C(=O)[O-] 85608097 572774882 /nfs/dbraw/zinc/77/48/82/572774882.db2.gz VONPCXMMWPCORW-MRVPVSSYSA-N 0 0 182.223 0.462 10 0 ACAERN CSCCn1nncc1C(C)=O 308116887 572774888 /nfs/dbraw/zinc/77/48/88/572774888.db2.gz MXNFVQBTORHODG-UHFFFAOYSA-N 0 0 185.252 0.844 10 0 ACAERN C/C=C\CCNC(=O)CCCO 307927759 572774910 /nfs/dbraw/zinc/77/49/10/572774910.db2.gz KPJSFETWQBFDMB-IHWYPQMZSA-N 0 0 171.240 0.841 10 0 ACAERN COC(OC)[C@](C)(O)C(F)(F)F 85703199 572774926 /nfs/dbraw/zinc/77/49/26/572774926.db2.gz MFZKNISRONUCAW-YFKPBYRVSA-N 0 0 188.145 0.919 10 0 ACAERN CCn1cccc1C[NH2+]CC(=O)[O-] 85608641 572774936 /nfs/dbraw/zinc/77/49/36/572774936.db2.gz JJJVYQOGBPRSMM-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN CC[C@@H](O)C(=O)NCCCF 307925948 572774941 /nfs/dbraw/zinc/77/49/41/572774941.db2.gz QQVLETIAPNZPJB-ZCFIWIBFSA-N 0 0 163.192 0.233 10 0 ACAERN COCCCC[C@@H](O)[C@@H](C)O 307932609 572781997 /nfs/dbraw/zinc/78/19/97/572781997.db2.gz WHZYHYWLLIFOPR-HTQZYQBOSA-N 0 0 162.229 0.545 10 0 ACAERN CCn1ncc(N)c1NC[C@@H](C)O 141559324 572775047 /nfs/dbraw/zinc/77/50/47/572775047.db2.gz QBATTZVGPHOBOX-ZCFIWIBFSA-N 0 0 184.243 0.278 10 0 ACAERN CCOC(=O)/C=C\CNN(C)C 307928510 572775101 /nfs/dbraw/zinc/77/51/01/572775101.db2.gz UKJPMCLDMYXOMF-WAYWQWQTSA-N 0 0 172.228 0.172 10 0 ACAERN C[N@H+](/C=C\C(=O)[O-])[C@H]1CCOC1 307927484 572775108 /nfs/dbraw/zinc/77/51/08/572775108.db2.gz RFFGAPRTWIRTAY-ZZZKRKDRSA-N 0 0 171.196 0.305 10 0 ACAERN CS[C@H](C)[C@@H](C)OC(=O)CO 307928231 572775166 /nfs/dbraw/zinc/77/51/66/572775166.db2.gz 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/nfs/dbraw/zinc/77/56/49/572775649.db2.gz STKDFWTXCUVVBD-QMMMGPOBSA-N 0 0 190.239 0.537 10 0 ACAERN CCn1cccc1C[C@H](N)C(=O)OC 85608176 572775674 /nfs/dbraw/zinc/77/56/74/572775674.db2.gz YVRUNCUZWDNJQC-VIFPVBQESA-N 0 0 196.250 0.551 10 0 ACAERN COCc1nc(NN)cc(C2CC2)n1 71007409 572775721 /nfs/dbraw/zinc/77/57/21/572775721.db2.gz OZGYINUDGWIPLM-UHFFFAOYSA-N 0 0 194.238 0.786 10 0 ACAERN C[C@@H](O)CC[N@H+](C)/C=C\C(=O)[O-] 307926870 572775745 /nfs/dbraw/zinc/77/57/45/572775745.db2.gz PEGDUDAJHPLETR-FXXDRWHHSA-N 0 0 173.212 0.287 10 0 ACAERN CC[C@H](O)C(=O)NCCCF 307925946 572776847 /nfs/dbraw/zinc/77/68/47/572776847.db2.gz QQVLETIAPNZPJB-LURJTMIESA-N 0 0 163.192 0.233 10 0 ACAERN CC(=O)C(=O)N(C)[C@@H](C)C1CC1 307928580 572775808 /nfs/dbraw/zinc/77/58/08/572775808.db2.gz APATWGLPZQYXMZ-LURJTMIESA-N 0 0 169.224 0.832 10 0 ACAERN O=C1C=CC(=O)N1[C@H]1CCCOC1 71014144 572776000 /nfs/dbraw/zinc/77/60/00/572776000.db2.gz YJBUXWWVULYAIO-ZETCQYMHSA-N 0 0 181.191 0.090 10 0 ACAERN COC(=O)[C@@H](O)COC(C)(C)C 308118655 572775832 /nfs/dbraw/zinc/77/58/32/572775832.db2.gz NQYIWERTZWUBKB-LURJTMIESA-N 0 0 176.212 0.335 10 0 ACAERN C[C@@]1(/C=C\CO)CCC(=O)O1 307925902 572775833 /nfs/dbraw/zinc/77/58/33/572775833.db2.gz QLRRGCFMAUXUSG-DLRBJTRDSA-N 0 0 156.181 0.631 10 0 ACAERN CCn1ncc(N)c1NC[C@H](C)O 141559507 572775871 /nfs/dbraw/zinc/77/58/71/572775871.db2.gz QBATTZVGPHOBOX-LURJTMIESA-N 0 0 184.243 0.278 10 0 ACAERN C[C@H](CC1(C)OCCO1)OCCO 141565321 572775913 /nfs/dbraw/zinc/77/59/13/572775913.db2.gz STKDFWTXCUVVBD-MRVPVSSYSA-N 0 0 190.239 0.537 10 0 ACAERN c1cnc(CN[C@@H]2CCCOC2)nc1 71013178 572775971 /nfs/dbraw/zinc/77/59/71/572775971.db2.gz GPPMGZRPPCZKIF-SECBINFHSA-N 0 0 193.250 0.745 10 0 ACAERN CC[C@H](O)CC[NH2+]C/C=C\C(=O)[O-] 308118288 572776089 /nfs/dbraw/zinc/77/60/89/572776089.db2.gz XNSYGJVAHNJUFW-VEMNSZJBSA-N 0 0 187.239 0.378 10 0 ACAERN COCC[C@@H](COC)NC#N 307926302 572776131 /nfs/dbraw/zinc/77/61/31/572776131.db2.gz RBQNUZDXUHYDOX-ZETCQYMHSA-N 0 0 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/nfs/dbraw/zinc/77/65/42/572776542.db2.gz XMKIZJNRQUMQJC-UHFFFAOYSA-N 0 0 195.222 0.365 10 0 ACAERN CCCn1cccc1C[C@@H]([NH3+])C(=O)[O-] 85608104 572776668 /nfs/dbraw/zinc/77/66/68/572776668.db2.gz QRFCCSVUWKYDNI-SECBINFHSA-N 0 0 196.250 0.853 10 0 ACAERN C/C=C/C(=O)OCC(=O)OC 307926835 572776713 /nfs/dbraw/zinc/77/67/13/572776713.db2.gz RUHDTPSAMTYJMX-ONEGZZNKSA-N 0 0 158.153 0.279 10 0 ACAERN O=Cc1cn(CCCCCCO)nn1 236479155 572776820 /nfs/dbraw/zinc/77/68/20/572776820.db2.gz TUAOWSJPYBKYJR-UHFFFAOYSA-N 0 0 197.238 0.643 10 0 ACAERN CC(C)COCC(CO)CO 714547549 572776834 /nfs/dbraw/zinc/77/68/34/572776834.db2.gz RKGCSJHFXVLUEI-UHFFFAOYSA-N 0 0 162.229 0.260 10 0 ACAERN NC(=O)c1ccc(N)c(NC2CC2)c1 71009612 572776838 /nfs/dbraw/zinc/77/68/38/572776838.db2.gz LUIIOLQZSLGNJM-UHFFFAOYSA-N 0 0 191.234 0.942 10 0 ACAERN CNC(=S)NCC[C@H]1CCCO1 55352962 572777103 /nfs/dbraw/zinc/77/71/03/572777103.db2.gz DNKVICNRHDXLMZ-SSDOTTSWSA-N 0 0 188.296 0.649 10 0 ACAERN COCCOC[C@H]1CC[C@H](CO)O1 308118860 572777118 /nfs/dbraw/zinc/77/71/18/572777118.db2.gz BVZZWTYZHLBZHR-RKDXNWHRSA-N 0 0 190.239 0.189 10 0 ACAERN O=C([O-])[C@@H]([NH2+]CC1CC(O)C1)C1CC1 236478761 572777125 /nfs/dbraw/zinc/77/71/25/572777125.db2.gz BGPAHMJBLLGEDE-DMBGQZSHSA-N 0 0 199.250 0.210 10 0 ACAERN O[C@@H](CCCCF)c1cn[nH]n1 308118067 572777193 /nfs/dbraw/zinc/77/71/93/572777193.db2.gz NHHGJOWXDWXYLD-ZETCQYMHSA-N 0 0 173.191 0.978 10 0 ACAERN COCCOC[C@@H]1CC[C@@H](CO)O1 308118858 572777204 /nfs/dbraw/zinc/77/72/04/572777204.db2.gz BVZZWTYZHLBZHR-IUCAKERBSA-N 0 0 190.239 0.189 10 0 ACAERN c1cnc(CN[C@H]2CCCOC2)nc1 71013179 572777210 /nfs/dbraw/zinc/77/72/10/572777210.db2.gz GPPMGZRPPCZKIF-VIFPVBQESA-N 0 0 193.250 0.745 10 0 ACAERN COc1cccc2c1[C@](C)(N)C(=O)N2 713747832 572777578 /nfs/dbraw/zinc/77/75/78/572777578.db2.gz IQPNASIZBHEOGO-JTQLQIEISA-N 0 0 192.218 0.821 10 0 ACAERN CC(C)N(CC(N)=O)CC(F)(F)F 55386301 572777298 /nfs/dbraw/zinc/77/72/98/572777298.db2.gz ZDRWVYNUMHSNKC-UHFFFAOYSA-N 0 0 198.188 0.744 10 0 ACAERN 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188.296 0.649 10 0 ACAERN CC[C@@H]1CC[N@H+](C[C@H](O)C(=O)[O-])C1 308118340 572777661 /nfs/dbraw/zinc/77/76/61/572777661.db2.gz BCDQNEOZCZFFHJ-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]CC1CC(O)C1 236478883 572777698 /nfs/dbraw/zinc/77/76/98/572777698.db2.gz PSJWJNAZQSCPGL-GEPGNKONSA-N 0 0 199.250 0.210 10 0 ACAERN C=C(N)/C=C/CO[C@H]([NH3+])C1CC1 307929435 572777956 /nfs/dbraw/zinc/77/79/56/572777956.db2.gz MVYFSQZLMHQJRV-HPOULIHZSA-N 0 0 168.240 0.726 10 0 ACAERN O=C(CCCO)N[C@H]1CCSC1 231420000 572777966 /nfs/dbraw/zinc/77/79/66/572777966.db2.gz NHSVZTJPURORGH-ZETCQYMHSA-N 0 0 189.280 0.381 10 0 ACAERN CNC(=O)N(C)C(C)(C)COC 307928887 572778066 /nfs/dbraw/zinc/77/80/66/572778066.db2.gz AUFWIAZWHRIOAB-UHFFFAOYSA-N 0 0 174.244 0.683 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CC1(CCO)CC1 236473902 572778128 /nfs/dbraw/zinc/77/81/28/572778128.db2.gz NXJALUWKWWFBBU-OWOJBTEDSA-N 0 0 199.250 0.379 10 0 ACAERN NC(=O)CN(Cc1ccco1)C1CC1 55368310 572778135 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/nfs/dbraw/zinc/79/20/61/572792061.db2.gz LXRYSKBQJFNYHS-RKDXNWHRSA-N 0 0 174.240 0.546 10 0 ACAERN O=Cc1cccnc1OCCO 236511365 572792562 /nfs/dbraw/zinc/79/25/62/572792562.db2.gz IEVGMNRIPFJTKH-UHFFFAOYSA-N 0 0 167.164 0.265 10 0 ACAERN OCc1cn(COCC2CC2)cn1 236506773 572792097 /nfs/dbraw/zinc/79/20/97/572792097.db2.gz BKQVEDSGDXTRTA-UHFFFAOYSA-N 0 0 182.223 0.760 10 0 ACAERN C[C@H](O)/C=C\C(=C/[C@H](C)O)CO 307935303 572792151 /nfs/dbraw/zinc/79/21/51/572792151.db2.gz KWETYTFGFLMCQO-GWPJOMIVSA-N 0 0 172.224 0.223 10 0 ACAERN CCC(CC)(C(=O)[O-])[C@@H]([NH3+])COC 308131672 572792212 /nfs/dbraw/zinc/79/22/12/572792212.db2.gz JUAKSRPIMVONJI-ZETCQYMHSA-N 0 0 189.255 0.851 10 0 ACAERN Cc1nnc(SC[C@H](C)O)n1C 71084549 572792221 /nfs/dbraw/zinc/79/22/21/572792221.db2.gz ONNWEMJTOYLACV-YFKPBYRVSA-N 0 0 187.268 0.596 10 0 ACAERN OCc1cn(CC[C@H]2CCCO2)cn1 236506531 572792240 /nfs/dbraw/zinc/79/22/40/572792240.db2.gz MOYOAWMLLUVWGE-SNVBAGLBSA-N 0 0 196.250 0.945 10 0 ACAERN C[C@H]1C[C@@H]1CC(=O)NCCCCO 308128138 572792319 /nfs/dbraw/zinc/79/23/19/572792319.db2.gz ALRNCTUGABAQNF-DTWKUNHWSA-N 0 0 185.267 0.921 10 0 ACAERN CN1CC[N@H+](C2CCC2)[C@@H](C(=O)[O-])C1 250410887 572792347 /nfs/dbraw/zinc/79/23/47/572792347.db2.gz WIQFRBOTHDHGAR-SECBINFHSA-N 0 0 198.266 0.240 10 0 ACAERN C[C@@H](O)[C@@H](O)C(=O)OC(C)(C)C 307935491 572792384 /nfs/dbraw/zinc/79/23/84/572792384.db2.gz HSXIKBHXKDBLIZ-PHDIDXHHSA-N 0 0 176.212 0.070 10 0 ACAERN CCCCC[N@H+](C)C[C@@H](O)C(=O)[O-] 308131645 572792465 /nfs/dbraw/zinc/79/24/65/572792465.db2.gz JQDKNBGQBKTIIB-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN O=C([O-])c1ccoc1C[NH2+]CCO 236503652 572792473 /nfs/dbraw/zinc/79/24/73/572792473.db2.gz OARWZZFMWGWUSZ-UHFFFAOYSA-N 0 0 185.179 0.060 10 0 ACAERN C/C=C\CCNC(=O)OCCO 307936025 572792587 /nfs/dbraw/zinc/79/25/87/572792587.db2.gz UFMDKWQPTAAPFO-IHWYPQMZSA-N 0 0 173.212 0.671 10 0 ACAERN O=S(=O)(CCF)NCC1CC1 307936141 572792598 /nfs/dbraw/zinc/79/25/98/572792598.db2.gz YIDVQVYTVPYZLM-UHFFFAOYSA-N 0 0 181.232 0.285 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179.166 0.305 10 0 ACAERN CC[C@H](OC1CC[NH2+]CC1)C(=O)[O-] 77252288 572794579 /nfs/dbraw/zinc/79/45/79/572794579.db2.gz NQKINEPDBDRJNT-QMMMGPOBSA-N 0 0 187.239 0.618 10 0 ACAERN COC(=O)C=CNCC(C)(C)O 307936028 572794178 /nfs/dbraw/zinc/79/41/78/572794178.db2.gz LWDFAZDBQZLHDU-PLNGDYQASA-N 0 0 173.212 0.034 10 0 ACAERN Nc1c2[nH]cccc-2sc1=O 257564648 572794221 /nfs/dbraw/zinc/79/42/21/572794221.db2.gz NMGFSRQTGHLEGW-YFKPBYRVSA-N 0 0 166.205 0.714 10 0 ACAERN CC[C@@H](C[NH2+]CC(=O)[O-])OC 307934381 572794278 /nfs/dbraw/zinc/79/42/78/572794278.db2.gz XEFPNOWXROMGLX-LURJTMIESA-N 0 0 161.201 0.086 10 0 ACAERN C=C/C=C/CCn1cc(CO)nn1 713756825 572794283 /nfs/dbraw/zinc/79/42/83/572794283.db2.gz CGUHYAAUBMHJPQ-ONEGZZNKSA-N 0 0 179.223 0.903 10 0 ACAERN CONC(C)(C)CCO 141648852 572794306 /nfs/dbraw/zinc/79/43/06/572794306.db2.gz GDCVDEYGGXSONZ-UHFFFAOYSA-N 0 0 133.191 0.298 10 0 ACAERN CC(C)[C@H](C)N1CCC(=O)C1=O 49646914 572794351 /nfs/dbraw/zinc/79/43/51/572794351.db2.gz 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/nfs/dbraw/zinc/79/46/57/572794657.db2.gz RTWWGYAEPZVWEG-UHFFFAOYSA-N 0 0 160.213 0.014 10 0 ACAERN CC[C@H](C[NH2+]CC(=O)[O-])OC 307934383 572794661 /nfs/dbraw/zinc/79/46/61/572794661.db2.gz XEFPNOWXROMGLX-ZCFIWIBFSA-N 0 0 161.201 0.086 10 0 ACAERN CC[C@H](O)C(=O)OCC1CC1 307934288 572794676 /nfs/dbraw/zinc/79/46/76/572794676.db2.gz WXCZUOHDSWDTBW-ZETCQYMHSA-N 0 0 158.197 0.711 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CC12CCSCC2 107132911 572794679 /nfs/dbraw/zinc/79/46/79/572794679.db2.gz XGJLHRPGSHPDSH-MRVPVSSYSA-N 0 0 187.264 0.686 10 0 ACAERN C[N@@H+]1CCC[C@H]1C[C@@H](CO)C(=O)[O-] 107132663 572794699 /nfs/dbraw/zinc/79/46/99/572794699.db2.gz RTUJIVZPAHAMLQ-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN CCn1cc(N2CCC(=O)C2=O)cn1 49646957 572794758 /nfs/dbraw/zinc/79/47/58/572794758.db2.gz HQCBKTORODWEJZ-UHFFFAOYSA-N 0 0 193.206 0.209 10 0 ACAERN CNC(=O)CC(=O)OCC1CC1 307935965 572794766 /nfs/dbraw/zinc/79/47/66/572794766.db2.gz OUJZPLIBLZEUBZ-UHFFFAOYSA-N 0 0 171.196 0.076 10 0 ACAERN Nc1c(C(=O)[O-])ccc2c1[C@@H]([NH3+])CO2 713755876 572794892 /nfs/dbraw/zinc/79/48/92/572794892.db2.gz QXFASWMNEMCOAE-YFKPBYRVSA-N 0 0 194.190 0.359 10 0 ACAERN FC(F)(F)[C@@H]1CNCN1 117879498 572794911 /nfs/dbraw/zinc/79/49/11/572794911.db2.gz CJDWFFFEFMOWQC-VKHMYHEASA-N 0 0 140.108 0.068 10 0 ACAERN CCO[C@H]1CCN(C=O)C1 117775838 572794964 /nfs/dbraw/zinc/79/49/64/572794964.db2.gz GRSWLFJLQMXCPB-ZETCQYMHSA-N 0 0 143.186 0.254 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]CCCCO 236504674 572794988 /nfs/dbraw/zinc/79/49/88/572794988.db2.gz DPYAJQFGISHCHK-SFYZADRCSA-N 0 0 187.239 0.212 10 0 ACAERN CC(=O)O/C=C\[C@@]1(C)CC(=O)N1 198661346 572795028 /nfs/dbraw/zinc/79/50/28/572795028.db2.gz YSXCBVQIDOBDNH-VEMNSZJBSA-N 0 0 169.180 0.342 10 0 ACAERN O=C([O-])[C@@H](CO)[C@@H]1CCC[NH2+]CC1 107132679 572795102 /nfs/dbraw/zinc/79/51/02/572795102.db2.gz ORAIATIPXUZKIQ-SFYZADRCSA-N 0 0 187.239 0.069 10 0 ACAERN OCCCC[C@H]1COCC[C@@H]1O 236511309 572795145 /nfs/dbraw/zinc/79/51/45/572795145.db2.gz 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572795610 /nfs/dbraw/zinc/79/56/10/572795610.db2.gz CGUHYAAUBMHJPQ-ARJAWSKDSA-N 0 0 179.223 0.903 10 0 ACAERN CC[C@H](C)[C@H](C)[NH2+]C[C@@H](O)C(=O)[O-] 308132229 572795633 /nfs/dbraw/zinc/79/56/33/572795633.db2.gz KKCHHNPPZXTORE-BIIVOSGPSA-N 0 0 189.255 0.456 10 0 ACAERN CCCCCn1cc(C(N)=O)c(N)n1 117961322 572795636 /nfs/dbraw/zinc/79/56/36/572795636.db2.gz WZYJMUSDFUSTEU-UHFFFAOYSA-N 0 0 196.254 0.754 10 0 ACAERN CC/C=C\C(=O)N[C@@H](C)CCO 307937086 572795678 /nfs/dbraw/zinc/79/56/78/572795678.db2.gz ACBRCEZCGQXTOF-LGYSABEFSA-N 0 0 171.240 0.840 10 0 ACAERN CC/C=C(\NC(C)=O)C(=O)OC 141692648 572795745 /nfs/dbraw/zinc/79/57/45/572795745.db2.gz UQRRQOAVCNNNTP-ALCCZGGFSA-N 0 0 171.196 0.589 10 0 ACAERN OCCOC1CCC(CO)CC1 236510453 572795775 /nfs/dbraw/zinc/79/57/75/572795775.db2.gz SZMFGJNPFHNDEC-UHFFFAOYSA-N 0 0 174.240 0.546 10 0 ACAERN O=C1CCN(CC2CC2)C1=O 49646754 572795786 /nfs/dbraw/zinc/79/57/86/572795786.db2.gz IIKPWARSUUUTPH-UHFFFAOYSA-N 0 0 153.181 0.198 10 0 ACAERN C[C@H]1CC[C@@H](COC(=O)CO)O1 307937469 572795793 /nfs/dbraw/zinc/79/57/93/572795793.db2.gz AKGJXDYEBUQDCZ-BQBZGAKWSA-N 0 0 174.196 0.089 10 0 ACAERN CCC[C@@H](O)CNc1nnco1 307940639 572795836 /nfs/dbraw/zinc/79/58/36/572795836.db2.gz BTLVJROVUHMHGT-ZCFIWIBFSA-N 0 0 171.200 0.643 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CC12CCSCC2 107132909 572795853 /nfs/dbraw/zinc/79/58/53/572795853.db2.gz XGJLHRPGSHPDSH-QMMMGPOBSA-N 0 0 187.264 0.686 10 0 ACAERN CCC[C@H](O)CNc1nnco1 307940638 572795878 /nfs/dbraw/zinc/79/58/78/572795878.db2.gz BTLVJROVUHMHGT-LURJTMIESA-N 0 0 171.200 0.643 10 0 ACAERN O=c1cc(OCCO)nc(C2CC2)[nH]1 236511433 572795996 /nfs/dbraw/zinc/79/59/96/572795996.db2.gz RQGJJTSKWLOLQM-UHFFFAOYSA-N 0 0 196.206 0.018 10 0 ACAERN O=C(NCC1(C2CC2)CC1)OCCO 236508164 572796053 /nfs/dbraw/zinc/79/60/53/572796053.db2.gz UORBCIMPDOVSNA-UHFFFAOYSA-N 0 0 199.250 0.895 10 0 ACAERN Nc1c(C(=O)[O-])ccc2c1[C@H]([NH3+])CO2 713755874 572796041 /nfs/dbraw/zinc/79/60/41/572796041.db2.gz 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/nfs/dbraw/zinc/79/64/07/572796407.db2.gz LPKCMDZKJQLJJL-MRVPVSSYSA-N 0 0 156.225 0.944 10 0 ACAERN OCCOc1ncc(F)cc1CO 236511297 572796415 /nfs/dbraw/zinc/79/64/15/572796415.db2.gz XAWURKYCZGUCJJ-UHFFFAOYSA-N 0 0 187.170 0.084 10 0 ACAERN C[C@H]1CC[C@H](COC(=O)CO)O1 307937471 572796444 /nfs/dbraw/zinc/79/64/44/572796444.db2.gz AKGJXDYEBUQDCZ-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN CC[C@@H](O)[C@@H](SC)C(=O)OC 307936218 572796529 /nfs/dbraw/zinc/79/65/29/572796529.db2.gz YKTCXDRSQMQJJO-PHDIDXHHSA-N 0 0 178.253 0.662 10 0 ACAERN CC/C=C/C(=O)N[C@H](C)CCO 307937088 572796550 /nfs/dbraw/zinc/79/65/50/572796550.db2.gz ACBRCEZCGQXTOF-WTSVBCDHSA-N 0 0 171.240 0.840 10 0 ACAERN OCCCC[C@H]1COCC[C@H]1O 236511316 572796567 /nfs/dbraw/zinc/79/65/67/572796567.db2.gz LXRYSKBQJFNYHS-DTWKUNHWSA-N 0 0 174.240 0.546 10 0 ACAERN CCCN1CCC(=O)C1=O 49646855 572796579 /nfs/dbraw/zinc/79/65/79/572796579.db2.gz DCDSCLIYBXTFAU-UHFFFAOYSA-N 0 0 141.170 0.198 10 0 ACAERN OCc1cn(CCn2cccn2)cn1 236506722 572796585 /nfs/dbraw/zinc/79/65/85/572796585.db2.gz ATGTXKXGQDIJQR-UHFFFAOYSA-N 0 0 192.222 0.272 10 0 ACAERN C[C@H](O)CCC(C)(CO)CO 307936752 572796629 /nfs/dbraw/zinc/79/66/29/572796629.db2.gz YQJLFISIPPSONS-ZETCQYMHSA-N 0 0 162.229 0.138 10 0 ACAERN NC(=O)C[C@H](CCO)c1ccncc1 238554777 572796671 /nfs/dbraw/zinc/79/66/71/572796671.db2.gz VZLFHNQYILLDMH-VIFPVBQESA-N 0 0 194.234 0.423 10 0 ACAERN CC(C)CN1CCC(=O)C1=O 49646853 572796681 /nfs/dbraw/zinc/79/66/81/572796681.db2.gz GIFPIBYTPSPFIR-UHFFFAOYSA-N 0 0 155.197 0.444 10 0 ACAERN N[C@@H]1C(=O)Sc2cnccc21 257564936 572796743 /nfs/dbraw/zinc/79/67/43/572796743.db2.gz TYVPTUUMCHPGJH-LURJTMIESA-N 0 0 166.205 0.714 10 0 ACAERN CC[C@@H](O)[C@H](SC)C(=O)OC 307936652 572796785 /nfs/dbraw/zinc/79/67/85/572796785.db2.gz YKTCXDRSQMQJJO-RITPCOANSA-N 0 0 178.253 0.662 10 0 ACAERN [NH3+][C@@H]1CCC[C@H]2COC(=O)N12 141658955 572796801 /nfs/dbraw/zinc/79/68/01/572796801.db2.gz FLKPAHMUJKOTSO-WDSKDSINSA-N 0 0 156.185 0.276 10 0 ACAERN CC(C)C[C@@](C)([NH3+])[C@H](N)C(=O)[O-] 307937018 572796826 /nfs/dbraw/zinc/79/68/26/572796826.db2.gz HFZHVNSAZZPRKD-HTRCEHHLSA-N 0 0 174.244 0.162 10 0 ACAERN C[C@@H](O)CCC(C)(CO)CO 307936748 572796868 /nfs/dbraw/zinc/79/68/68/572796868.db2.gz YQJLFISIPPSONS-SSDOTTSWSA-N 0 0 162.229 0.138 10 0 ACAERN C=Cc1nnc([C@@H](C)N)o1 714553407 572796876 /nfs/dbraw/zinc/79/68/76/572796876.db2.gz QBSNRYLHQFDHNY-SCSAIBSYSA-N 0 0 139.158 0.732 10 0 ACAERN COC[C@@]1(C2CC2)CC[C@@H](CO)O1 308132160 572796887 /nfs/dbraw/zinc/79/68/87/572796887.db2.gz KEWDFONCYDUGSB-VHSXEESVSA-N 0 0 186.251 0.953 10 0 ACAERN NN[C@H](O)c1ccccc1 141675332 572796927 /nfs/dbraw/zinc/79/69/27/572796927.db2.gz MERFNENTSHKXEP-SSDOTTSWSA-N 0 0 138.170 0.141 10 0 ACAERN CSc1nccc2nnc(N)n12 141693305 572797456 /nfs/dbraw/zinc/79/74/56/572797456.db2.gz RZQDFIQBEABZRZ-UHFFFAOYSA-N 0 0 181.224 0.428 10 0 ACAERN CC1(C)OC[C@@H]2CC(=O)[C@H]1O2 141658750 572796942 /nfs/dbraw/zinc/79/69/42/572796942.db2.gz ZBIRRMZMTMAURX-CAHLUQPWSA-N 0 0 156.181 0.522 10 0 ACAERN CCCCN1CCC(=O)C1=O 49646769 572796968 /nfs/dbraw/zinc/79/69/68/572796968.db2.gz FYBDJPAFVGVHRZ-UHFFFAOYSA-N 0 0 155.197 0.588 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1CCO 235341736 572796976 /nfs/dbraw/zinc/79/69/76/572796976.db2.gz OOLFVKCBORNGLQ-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@H](O)CCCC(=O)NC1CC1 307937418 572796990 /nfs/dbraw/zinc/79/69/90/572796990.db2.gz AIPBOYXPRNWGAP-ZETCQYMHSA-N 0 0 171.240 0.816 10 0 ACAERN COCC[NH2+]C/C(C)=C\C(=O)[O-] 307937230 572797010 /nfs/dbraw/zinc/79/70/10/572797010.db2.gz OQPYEVBJZLCTHU-ALCCZGGFSA-N 0 0 173.212 0.253 10 0 ACAERN C[S@@](=O)c1ccc2c(c1)CC(=O)N2 141666730 572797017 /nfs/dbraw/zinc/79/70/17/572797017.db2.gz UKDUJYRFKBPXCC-ZDUSSCGKSA-N 0 0 195.243 0.919 10 0 ACAERN C[C@@H](N[C@H](C)C(F)(F)F)C(N)=O 307937402 572797172 /nfs/dbraw/zinc/79/71/72/572797172.db2.gz AIBDFNJKKNXELB-QWWZWVQMSA-N 0 0 184.161 0.401 10 0 ACAERN CONCc1cnc(C)o1 75067531 572797235 /nfs/dbraw/zinc/79/72/35/572797235.db2.gz HTISRJHVAAUCRQ-UHFFFAOYSA-N 0 0 142.158 0.634 10 0 ACAERN CNCC(=O)c1cc(OC)no1 75067649 572797258 /nfs/dbraw/zinc/79/72/58/572797258.db2.gz SSVKTAVEFWFBSV-UHFFFAOYSA-N 0 0 170.168 0.085 10 0 ACAERN C[C@@H](O)c1nn2ccccc2c1N 141697649 572797278 /nfs/dbraw/zinc/79/72/78/572797278.db2.gz FKQSTXFROIHSJJ-ZCFIWIBFSA-N 0 0 177.207 0.970 10 0 ACAERN C[C@H](N[C@@H](C)C(F)(F)F)C(N)=O 307937397 572797971 /nfs/dbraw/zinc/79/79/71/572797971.db2.gz AIBDFNJKKNXELB-IMJSIDKUSA-N 0 0 184.161 0.401 10 0 ACAERN COc1cc([C@H](N)CCO)on1 75067682 572797327 /nfs/dbraw/zinc/79/73/27/572797327.db2.gz DFCLYEXNVQSKHZ-RXMQYKEDSA-N 0 0 172.184 0.065 10 0 ACAERN C[C@H](N[C@H](C)C(N)=O)C(F)(F)F 307937395 572797381 /nfs/dbraw/zinc/79/73/81/572797381.db2.gz AIBDFNJKKNXELB-DMTCNVIQSA-N 0 0 184.161 0.401 10 0 ACAERN CONCc1nccnc1C 75067552 572797437 /nfs/dbraw/zinc/79/74/37/572797437.db2.gz ORSPJOSQETVLDQ-UHFFFAOYSA-N 0 0 153.185 0.436 10 0 ACAERN C[C@H](N[C@H](C)C(F)(F)F)C(N)=O 307937398 572797439 /nfs/dbraw/zinc/79/74/39/572797439.db2.gz AIBDFNJKKNXELB-IUYQGCFVSA-N 0 0 184.161 0.401 10 0 ACAERN OCc1cc([C@@H]2COCCN2)ccn1 214768499 572797973 /nfs/dbraw/zinc/79/79/73/572797973.db2.gz MIAMETAMKKWDFY-JTQLQIEISA-N 0 0 194.234 0.235 10 0 ACAERN CC/C=C\C(=O)N[C@H](C)CCO 307937087 572797474 /nfs/dbraw/zinc/79/74/74/572797474.db2.gz ACBRCEZCGQXTOF-PULIVWKDSA-N 0 0 171.240 0.840 10 0 ACAERN COCCOc1cccnc1CO 117934983 572797517 /nfs/dbraw/zinc/79/75/17/572797517.db2.gz VRGVUIFEFXNZLZ-UHFFFAOYSA-N 0 0 183.207 0.599 10 0 ACAERN CCC(=O)OCc1nnc(C)[nH]1 307940642 572797527 /nfs/dbraw/zinc/79/75/27/572797527.db2.gz BTUOZBZJMSHLMV-UHFFFAOYSA-N 0 0 169.184 0.566 10 0 ACAERN CCc1nocc1CNOC 75067572 572797548 /nfs/dbraw/zinc/79/75/48/572797548.db2.gz LTGHFXKJPZWKBN-UHFFFAOYSA-N 0 0 156.185 0.888 10 0 ACAERN CONCc1cc(C)n[nH]1 75067529 572797982 /nfs/dbraw/zinc/79/79/82/572797982.db2.gz NVOVMLGDCJPEMG-UHFFFAOYSA-N 0 0 141.174 0.369 10 0 ACAERN CONCc1cc(C)cn1C 75067557 572797992 /nfs/dbraw/zinc/79/79/92/572797992.db2.gz FVPJLRJWTFJGJH-UHFFFAOYSA-N 0 0 154.213 0.985 10 0 ACAERN CCOC(=O)[C@H]1[C@@H](CO)C1(C)C 118101312 572797642 /nfs/dbraw/zinc/79/76/42/572797642.db2.gz FSSGNHHCDSKKJH-RNFRBKRXSA-N 0 0 172.224 0.814 10 0 ACAERN Nc1cc2[nH]c(=O)cnc2cc1F 141664362 572797644 /nfs/dbraw/zinc/79/76/44/572797644.db2.gz JLBCHUJMPXKFDP-UHFFFAOYSA-N 0 0 179.154 0.644 10 0 ACAERN CCOC(=O)[C@@H]1[C@H](CO)C1(C)C 118101314 572797997 /nfs/dbraw/zinc/79/79/97/572797997.db2.gz FSSGNHHCDSKKJH-BQBZGAKWSA-N 0 0 172.224 0.814 10 0 ACAERN C[S@](=O)c1ccc2c(c1)CC(=O)N2 141666922 572797686 /nfs/dbraw/zinc/79/76/86/572797686.db2.gz UKDUJYRFKBPXCC-CYBMUJFWSA-N 0 0 195.243 0.919 10 0 ACAERN CONCc1ccsn1 75067537 572797728 /nfs/dbraw/zinc/79/77/28/572797728.db2.gz QPNFZOVPZUMEDQ-UHFFFAOYSA-N 0 0 144.199 0.794 10 0 ACAERN CONCc1[nH]c(C)nc1C 75067570 572797755 /nfs/dbraw/zinc/79/77/55/572797755.db2.gz JYHXBIJZUSZYFU-UHFFFAOYSA-N 0 0 155.201 0.678 10 0 ACAERN C[C@@H](CO)[C@@H](O)c1cccnc1 141663070 572797768 /nfs/dbraw/zinc/79/77/68/572797768.db2.gz FBJOTZHBJYAXIO-IONNQARKSA-N 0 0 167.208 0.743 10 0 ACAERN CONCc1nc2n(c1C)CCC2 75067783 572797771 /nfs/dbraw/zinc/79/77/71/572797771.db2.gz HLIKITSGYMCVOP-UHFFFAOYSA-N 0 0 181.239 0.789 10 0 ACAERN CONCc1ncn2c1CCCC2 75067790 572797797 /nfs/dbraw/zinc/79/77/97/572797797.db2.gz SHMPJWNLRUEREX-UHFFFAOYSA-N 0 0 181.239 0.870 10 0 ACAERN COCCC(=O)NN1CCCC1 307936443 572797835 /nfs/dbraw/zinc/79/78/35/572797835.db2.gz PHWOGHXZFQFKHY-UHFFFAOYSA-N 0 0 172.228 0.150 10 0 ACAERN Cc1[nH]c2c(c1[C@H]([NH3+])C(=O)[O-])CCC2 214769214 572798016 /nfs/dbraw/zinc/79/80/16/572798016.db2.gz ZLICVWOHVPKNOT-VIFPVBQESA-N 0 0 194.234 0.896 10 0 ACAERN COc1nccc(CC(C)=O)n1 75067602 572797935 /nfs/dbraw/zinc/79/79/35/572797935.db2.gz WLRLPZAKJKTGFJ-UHFFFAOYSA-N 0 0 166.180 0.617 10 0 ACAERN Cc1[nH]c2c(c1[C@@H]([NH3+])C(=O)[O-])CCC2 214769264 572797895 /nfs/dbraw/zinc/79/78/95/572797895.db2.gz ZLICVWOHVPKNOT-SECBINFHSA-N 0 0 194.234 0.896 10 0 ACAERN CC[C@H](O)[C@@H](SC)C(=O)OC 307936212 572798257 /nfs/dbraw/zinc/79/82/57/572798257.db2.gz YKTCXDRSQMQJJO-NTSWFWBYSA-N 0 0 178.253 0.662 10 0 ACAERN COc1cc(O)c(CC(N)=O)cc1O 141688763 572798283 /nfs/dbraw/zinc/79/82/83/572798283.db2.gz RGVNPBUUTBTIIK-UHFFFAOYSA-N 0 0 197.190 0.134 10 0 ACAERN CONCc1c(C)ncnc1C 75067618 572798369 /nfs/dbraw/zinc/79/83/69/572798369.db2.gz SWGGPBGORLCQGB-UHFFFAOYSA-N 0 0 167.212 0.744 10 0 ACAERN O[C@@H](Cn1cncn1)CC(F)(F)F 307937155 572798421 /nfs/dbraw/zinc/79/84/21/572798421.db2.gz NUYBJAMYPJROBX-RXMQYKEDSA-N 0 0 195.144 0.591 10 0 ACAERN C[C@@H]1CC[C@H](COC(=O)CO)O1 307937473 572798426 /nfs/dbraw/zinc/79/84/26/572798426.db2.gz AKGJXDYEBUQDCZ-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN COC[C@]1(C2CC2)CC[C@H](CO)O1 308132163 572798463 /nfs/dbraw/zinc/79/84/63/572798463.db2.gz KEWDFONCYDUGSB-ZJUUUORDSA-N 0 0 186.251 0.953 10 0 ACAERN CNC(C)(C)c1nonc1OC 75067665 572798497 /nfs/dbraw/zinc/79/84/97/572798497.db2.gz XXPDLHAMTIVBIS-UHFFFAOYSA-N 0 0 171.200 0.533 10 0 ACAERN COc1cc(N)c2c(c1)CC(=O)N2 75067727 572798536 /nfs/dbraw/zinc/79/85/36/572798536.db2.gz ZYLXHZGRLDUICY-UHFFFAOYSA-N 0 0 178.191 0.772 10 0 ACAERN COc1c(CN(C)O)cnn1C 75067667 572798541 /nfs/dbraw/zinc/79/85/41/572798541.db2.gz SXYVDHCRRSDUQI-UHFFFAOYSA-N 0 0 171.200 0.250 10 0 ACAERN CONCc1nc(C)oc1C 75067578 572798564 /nfs/dbraw/zinc/79/85/64/572798564.db2.gz XLJFHWDXAAMSDH-UHFFFAOYSA-N 0 0 156.185 0.942 10 0 ACAERN COc1c([C@H](C)N(C)O)cnn1C 75067872 572798609 /nfs/dbraw/zinc/79/86/09/572798609.db2.gz DLCCWHHMJACELW-LURJTMIESA-N 0 0 185.227 0.811 10 0 ACAERN C/C=C\CS(=O)(=O)NCCC 307937625 572800226 /nfs/dbraw/zinc/80/02/26/572800226.db2.gz ZHPLWQSWSAVPBZ-HYXAFXHYSA-N 0 0 177.269 0.892 10 0 ACAERN N[C@H]1C(=O)Sc2ncccc21 257564980 572798669 /nfs/dbraw/zinc/79/86/69/572798669.db2.gz VFFLNKZGPAGFSK-RXMQYKEDSA-N 0 0 166.205 0.714 10 0 ACAERN COc1cc(N)cc2c1NC(=O)C2 75067728 572798672 /nfs/dbraw/zinc/79/86/72/572798672.db2.gz MJVJSVJSYBREDW-UHFFFAOYSA-N 0 0 178.191 0.772 10 0 ACAERN CONCc1cc(C)n2c1OCC2 75067802 572798708 /nfs/dbraw/zinc/79/87/08/572798708.db2.gz VPAUCPFCYIFEEO-UHFFFAOYSA-N 0 0 182.223 0.840 10 0 ACAERN CONCc1cc2n(c1)CCO2 75067625 572798758 /nfs/dbraw/zinc/79/87/58/572798758.db2.gz VRHXQWOUHHFEGR-UHFFFAOYSA-N 0 0 168.196 0.532 10 0 ACAERN CCOC(=O)[C@H]1[C@H](CO)C1(C)C 118101316 572798814 /nfs/dbraw/zinc/79/88/14/572798814.db2.gz FSSGNHHCDSKKJH-NKWVEPMBSA-N 0 0 172.224 0.814 10 0 ACAERN CONCc1nc2c([nH]1)CCCO2 75067816 572798836 /nfs/dbraw/zinc/79/88/36/572798836.db2.gz QBWCOWJSTXVISF-UHFFFAOYSA-N 0 0 183.211 0.386 10 0 ACAERN OCc1cc([C@H]2COCCN2)ccn1 214768545 572798839 /nfs/dbraw/zinc/79/88/39/572798839.db2.gz MIAMETAMKKWDFY-SNVBAGLBSA-N 0 0 194.234 0.235 10 0 ACAERN CONCc1nc(C)n(C)c1C 75067647 572798858 /nfs/dbraw/zinc/79/88/58/572798858.db2.gz KZHSEFSLOWEBQM-UHFFFAOYSA-N 0 0 169.228 0.688 10 0 ACAERN CONCc1c(C)c(C)nn1C 75067645 572798914 /nfs/dbraw/zinc/79/89/14/572798914.db2.gz WYJPALUIWSRUIT-UHFFFAOYSA-N 0 0 169.228 0.688 10 0 ACAERN 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572801385 /nfs/dbraw/zinc/80/13/85/572801385.db2.gz SVBDRGACJHGPOE-ZETCQYMHSA-N 0 0 181.239 0.476 10 0 ACAERN C/C=C/CS(=O)(=O)NCCC 307937624 572801425 /nfs/dbraw/zinc/80/14/25/572801425.db2.gz ZHPLWQSWSAVPBZ-HWKANZROSA-N 0 0 177.269 0.892 10 0 ACAERN CC[C@@H](O)CNC=CC(=O)OC 307938814 572801497 /nfs/dbraw/zinc/80/14/97/572801497.db2.gz RUGJNSMFYXOIRM-IQXGSHKSSA-N 0 0 173.212 0.034 10 0 ACAERN Cc1[nH]c(N)cc1N1CC[C@@H](O)C1 257570160 572801498 /nfs/dbraw/zinc/80/14/98/572801498.db2.gz SVBDRGACJHGPOE-SSDOTTSWSA-N 0 0 181.239 0.476 10 0 ACAERN CCc1cc(N)oc1N1CC[C@H](O)C1 257568064 572801550 /nfs/dbraw/zinc/80/15/50/572801550.db2.gz DGQSFJZBGRVHFZ-QMMMGPOBSA-N 0 0 196.250 0.995 10 0 ACAERN CC(C)COC[C@@H](CC[NH3+])C(=O)[O-] 714553610 572801581 /nfs/dbraw/zinc/80/15/81/572801581.db2.gz NVCUJKQBCVBJAU-MRVPVSSYSA-N 0 0 189.255 0.709 10 0 ACAERN CC(C)COC[C@H](CC[NH3+])C(=O)[O-] 714553611 572801599 /nfs/dbraw/zinc/80/15/99/572801599.db2.gz NVCUJKQBCVBJAU-QMMMGPOBSA-N 0 0 189.255 0.709 10 0 ACAERN Nc1cc2c(s1)C[NH2+]C[C@@H]2C(=O)[O-] 257570375 572801602 /nfs/dbraw/zinc/80/16/02/572801602.db2.gz BKTBTASRUKXASG-YFKPBYRVSA-N 0 0 198.247 0.602 10 0 ACAERN COC(=O)C=CN[C@]1(C)CCCOC1 234595959 572801618 /nfs/dbraw/zinc/80/16/18/572801618.db2.gz YCQSNTKCXFOKAD-DFVUYQKZSA-N 0 0 199.250 0.832 10 0 ACAERN Cc1c[nH]c(-c2n[nH]nc2C=O)n1 257570633 572801653 /nfs/dbraw/zinc/80/16/53/572801653.db2.gz DGUVRFBKYJGMMI-UHFFFAOYSA-N 0 0 177.167 0.316 10 0 ACAERN C[C@@H]1Nc2cn(C)cc2NC1=O 257568118 572801667 /nfs/dbraw/zinc/80/16/67/572801667.db2.gz DVXCVZZGRBGANF-YFKPBYRVSA-N 0 0 165.196 0.778 10 0 ACAERN C[C@H]1C[C@H]1CC(=O)OC1COC1 307937902 572801671 /nfs/dbraw/zinc/80/16/71/572801671.db2.gz APMVZPHBTDTFOA-BQBZGAKWSA-N 0 0 170.208 0.975 10 0 ACAERN Cc1cc(N)oc1N1CC[C@H](O)C1 257570154 572801693 /nfs/dbraw/zinc/80/16/93/572801693.db2.gz STHMNNIHUUHUKY-ZETCQYMHSA-N 0 0 182.223 0.741 10 0 ACAERN C[C@@H](C(=O)OCCF)n1cncn1 308132467 572801740 /nfs/dbraw/zinc/80/17/40/572801740.db2.gz BXWAJXPJTBUPNW-LURJTMIESA-N 0 0 187.174 0.352 10 0 ACAERN CCc1[nH]c(N)cc1N1CCOCC1 257568464 572801754 /nfs/dbraw/zinc/80/17/54/572801754.db2.gz GTBDVMGCFRXHKX-UHFFFAOYSA-N 0 0 195.266 0.996 10 0 ACAERN CNc1nnc(Cn2cccn2)n1C 234598981 572801758 /nfs/dbraw/zinc/80/17/58/572801758.db2.gz ZRADHTIHOUIGLD-UHFFFAOYSA-N 0 0 192.226 0.102 10 0 ACAERN NOc1ccc(O)cc1 118046957 572801845 /nfs/dbraw/zinc/80/18/45/572801845.db2.gz QCHWZLKFYOWKAE-UHFFFAOYSA-N 0 0 125.127 0.645 10 0 ACAERN NC(=S)COC[C@@H]1CCOC1 49690232 572801934 /nfs/dbraw/zinc/80/19/34/572801934.db2.gz UKPMCPRWYIPIQG-ZCFIWIBFSA-N 0 0 175.253 0.326 10 0 ACAERN NC(=S)C[C@@H]1CCOC1 49688164 572801968 /nfs/dbraw/zinc/80/19/68/572801968.db2.gz LJWDTTZWZXTRLX-YFKPBYRVSA-N 0 0 145.227 0.699 10 0 ACAERN CCc1oc(N)cc1S(C)(=O)=O 257566769 572802087 /nfs/dbraw/zinc/80/20/87/572802087.db2.gz KCUUECFAEBOIAV-UHFFFAOYSA-N 0 0 189.236 0.828 10 0 ACAERN C[C@@H]1CN(c2nnc(CN)o2)C[C@H]1C 235347796 572802135 /nfs/dbraw/zinc/80/21/35/572802135.db2.gz KTCFZRUVKIVCDV-RNFRBKRXSA-N 0 0 196.254 0.621 10 0 ACAERN CCc1cc(N)c(N2CC[C@H](O)C2)o1 257568832 572802170 /nfs/dbraw/zinc/80/21/70/572802170.db2.gz JHGNLJCHQHBQSV-ZETCQYMHSA-N 0 0 196.250 0.995 10 0 ACAERN CC(C)COCON 714554274 572802189 /nfs/dbraw/zinc/80/21/89/572802189.db2.gz XGVOCWUKCWJWFD-UHFFFAOYSA-N 0 0 119.164 0.507 10 0 ACAERN NC(=O)C[C@H](O)CCc1ccccc1 238555499 572802190 /nfs/dbraw/zinc/80/21/90/572802190.db2.gz UUWLDTGIYSXOHC-SNVBAGLBSA-N 0 0 193.246 0.856 10 0 ACAERN CCC(=O)O[C@H](C(N)=O)C(C)C 307939938 572802197 /nfs/dbraw/zinc/80/21/97/572802197.db2.gz BHVKFCGJZSOTQB-ZETCQYMHSA-N 0 0 173.212 0.450 10 0 ACAERN CCc1cc(N)c(N2CC[C@@H](O)C2)o1 257568831 572802289 /nfs/dbraw/zinc/80/22/89/572802289.db2.gz JHGNLJCHQHBQSV-SSDOTTSWSA-N 0 0 196.250 0.995 10 0 ACAERN CCc1[nH]c(N)cc1N1CC[C@H](O)C1 257568040 572803672 /nfs/dbraw/zinc/80/36/72/572803672.db2.gz DAGAGYKSJUWZPQ-ZETCQYMHSA-N 0 0 195.266 0.730 10 0 ACAERN CCc1cc(N)[nH]c1N1CCOCC1 257570175 572802340 /nfs/dbraw/zinc/80/23/40/572802340.db2.gz SZDCJWVHROUJHN-UHFFFAOYSA-N 0 0 195.266 0.996 10 0 ACAERN C[C@@H](O)C(=O)OCc1nccs1 307939897 572802342 /nfs/dbraw/zinc/80/23/42/572802342.db2.gz BFXBZVHGHLEKAE-RXMQYKEDSA-N 0 0 187.220 0.567 10 0 ACAERN Cc1[nH]c(N)cc1N1CCC(O)CC1 257568951 572802366 /nfs/dbraw/zinc/80/23/66/572802366.db2.gz KRXVJKDSWCBXAE-UHFFFAOYSA-N 0 0 195.266 0.866 10 0 ACAERN [NH3+]Cc1cn(CCn2cccn2)cn1 236228090 572802378 /nfs/dbraw/zinc/80/23/78/572802378.db2.gz MJSVOGHXHGYZKL-UHFFFAOYSA-N 0 0 191.238 0.239 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OC[C@H](C)CO 307947318 572802411 /nfs/dbraw/zinc/80/24/11/572802411.db2.gz KTUZYPLDCZYFEA-CSMHCCOUSA-N 0 0 172.224 0.814 10 0 ACAERN C[C@@H](CC1CC1)NC(=O)NCCO 308132403 572802432 /nfs/dbraw/zinc/80/24/32/572802432.db2.gz BUSGOMSHFMWXRZ-ZETCQYMHSA-N 0 0 186.255 0.467 10 0 ACAERN CCN(OC)C(=O)CCCOC 307939598 572802439 /nfs/dbraw/zinc/80/24/39/572802439.db2.gz BADMCIYRUUKLCC-UHFFFAOYSA-N 0 0 175.228 0.823 10 0 ACAERN CCC(=O)O[C@@H](C(N)=O)C(C)C 307939937 572802494 /nfs/dbraw/zinc/80/24/94/572802494.db2.gz BHVKFCGJZSOTQB-SSDOTTSWSA-N 0 0 173.212 0.450 10 0 ACAERN C[C@H](CO)CN(C)C(=O)C(F)F 307939890 572802499 /nfs/dbraw/zinc/80/24/99/572802499.db2.gz BFIVEWUNCMBPEP-YFKPBYRVSA-N 0 0 181.182 0.338 10 0 ACAERN COc1nc(C)cc([C@@H]([NH3+])CCO)n1 75068249 572802521 /nfs/dbraw/zinc/80/25/21/572802521.db2.gz IHXASYKQMSENKH-ZETCQYMHSA-N 0 0 197.238 0.176 10 0 ACAERN C[C@@]1(CO)CC=CC[C@@H]1CO 43761994 572802523 /nfs/dbraw/zinc/80/25/23/572802523.db2.gz XJINJMKZLVQZML-BDAKNGLRSA-N 0 0 156.225 0.944 10 0 ACAERN O=C([O-])[C@@H](O)CC[NH+]1CCCCC1 236517814 572802544 /nfs/dbraw/zinc/80/25/44/572802544.db2.gz NKVIZZOXIIAKFY-QMMMGPOBSA-N 0 0 187.239 0.308 10 0 ACAERN COc1nc(C)cc([C@H]([NH3+])CCO)n1 75068248 572802569 /nfs/dbraw/zinc/80/25/69/572802569.db2.gz IHXASYKQMSENKH-SSDOTTSWSA-N 0 0 197.238 0.176 10 0 ACAERN C[C@H](CO)COC(=O)[C@@H]1C[C@H]1C 307947317 572802579 /nfs/dbraw/zinc/80/25/79/572802579.db2.gz KTUZYPLDCZYFEA-BWZBUEFSSA-N 0 0 172.224 0.814 10 0 ACAERN C[C@H](C(=O)OCCF)n1cncn1 308132469 572802632 /nfs/dbraw/zinc/80/26/32/572802632.db2.gz BXWAJXPJTBUPNW-ZCFIWIBFSA-N 0 0 187.174 0.352 10 0 ACAERN CN(C)C(=O)[C@@H]([NH3+])Cc1cccnc1 118045637 572802678 /nfs/dbraw/zinc/80/26/78/572802678.db2.gz DLEIKQUYQLXBIK-VIFPVBQESA-N 0 0 193.250 0.040 10 0 ACAERN C[C@@H]1C[C@@H](N2CC(=O)CC2=O)CCO1 235344984 572802655 /nfs/dbraw/zinc/80/26/55/572802655.db2.gz USBLTODGAZPQLF-SFYZADRCSA-N 0 0 197.234 0.355 10 0 ACAERN C[C@@H]1C[C@@H](C)N(c2nnc(CN)o2)C1 235347943 572802743 /nfs/dbraw/zinc/80/27/43/572802743.db2.gz ATNBLOUPKNEODT-RNFRBKRXSA-N 0 0 196.254 0.763 10 0 ACAERN C=C/C=C/CCn1cc(CCO)nn1 713757117 572802775 /nfs/dbraw/zinc/80/27/75/572802775.db2.gz FSXFNVRLMGWQLB-ONEGZZNKSA-N 0 0 193.250 0.945 10 0 ACAERN Cc1[nH]c(N)cc1N(C)C 257570136 572802876 /nfs/dbraw/zinc/80/28/76/572802876.db2.gz SNOLUZHMXJUYEV-UHFFFAOYSA-N 0 0 139.202 0.971 10 0 ACAERN O=C([O-])CC[NH2+][C@@]12CCCN(CC1)C2 714554354 572802920 /nfs/dbraw/zinc/80/29/20/572802920.db2.gz ZYUHMFNFYILBHK-JTQLQIEISA-N 0 0 198.266 0.289 10 0 ACAERN C[C@H]1C(=O)Nc2c(c[nH]c2N)N1C 257570210 572802934 /nfs/dbraw/zinc/80/29/34/572802934.db2.gz CCLLAQMIDYXBPV-BYPYZUCNSA-N 0 0 180.211 0.374 10 0 ACAERN Cc1c(N2CCOCC2)cc(N)n1C 257568635 572802965 /nfs/dbraw/zinc/80/29/65/572802965.db2.gz IFWDLOKEQANEIZ-UHFFFAOYSA-N 0 0 195.266 0.752 10 0 ACAERN CCOC(=O)C1=CSCC(=O)N1 196686130 572805824 /nfs/dbraw/zinc/80/58/24/572805824.db2.gz IPZKFLPJRCNMMG-UHFFFAOYSA-N 0 0 187.220 0.254 10 0 ACAERN C[C@@H]1C(=O)Nc2c(c[nH]c2N)N1C 257570211 572803016 /nfs/dbraw/zinc/80/30/16/572803016.db2.gz CCLLAQMIDYXBPV-SCSAIBSYSA-N 0 0 180.211 0.374 10 0 ACAERN C=C/C=C\CCn1cc(CCO)nn1 713757116 572803045 /nfs/dbraw/zinc/80/30/45/572803045.db2.gz FSXFNVRLMGWQLB-ARJAWSKDSA-N 0 0 193.250 0.945 10 0 ACAERN C/C=C\COC(=O)c1nc[nH]n1 307939612 572803130 /nfs/dbraw/zinc/80/31/30/572803130.db2.gz BARYBLUWZUNZDJ-IHWYPQMZSA-N 0 0 167.168 0.538 10 0 ACAERN OCc1nccn1COCC1CC1 236519074 572806776 /nfs/dbraw/zinc/80/67/76/572806776.db2.gz RCCFYRHBPPXPNN-UHFFFAOYSA-N 0 0 182.223 0.760 10 0 ACAERN [NH3+]Cc1cn(CCn2ccnc2)cn1 236228209 572803152 /nfs/dbraw/zinc/80/31/52/572803152.db2.gz DLSGLSPZYRIPOL-UHFFFAOYSA-N 0 0 191.238 0.239 10 0 ACAERN Cc1cnc(-c2n[nH]nc2C=O)n1C 257570634 572803100 /nfs/dbraw/zinc/80/31/00/572803100.db2.gz DLHHWECQCSBMCH-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN C[C@H](CO)COC(=O)[C@H]1C[C@H]1C 307947320 572803101 /nfs/dbraw/zinc/80/31/01/572803101.db2.gz KTUZYPLDCZYFEA-PRJMDXOYSA-N 0 0 172.224 0.814 10 0 ACAERN CCC(=O)OCC(=O)CCOC 307939885 572803108 /nfs/dbraw/zinc/80/31/08/572803108.db2.gz BFGXPDGCECQLIK-UHFFFAOYSA-N 0 0 174.196 0.545 10 0 ACAERN Nc1cc2c(s1)C[NH2+]C[C@H]2C(=O)[O-] 257570374 572803172 /nfs/dbraw/zinc/80/31/72/572803172.db2.gz BKTBTASRUKXASG-RXMQYKEDSA-N 0 0 198.247 0.602 10 0 ACAERN Cc1cc([C@H](N)C(N)=O)c(C)s1 49687556 572803176 /nfs/dbraw/zinc/80/31/76/572803176.db2.gz VPPRFLZCGVGZMO-ZETCQYMHSA-N 0 0 184.264 0.850 10 0 ACAERN C/C=C\CS(=O)(=O)N1CCCC1 307939596 572803245 /nfs/dbraw/zinc/80/32/45/572803245.db2.gz BABLJIXVCWJKPH-IHWYPQMZSA-N 0 0 189.280 0.988 10 0 ACAERN Cc1cc(N)c(N2CCN(C)CC2)o1 257570577 572803249 /nfs/dbraw/zinc/80/32/49/572803249.db2.gz VBWLHBZMPSECOE-UHFFFAOYSA-N 0 0 195.266 0.922 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])[C@H](O)c1ccccc1 238555582 572803263 /nfs/dbraw/zinc/80/32/63/572803263.db2.gz NFBPTJCSTOVCLO-DTWKUNHWSA-N 0 0 195.218 0.380 10 0 ACAERN O=C(CNC1CC1)OC[C@@H]1CCOC1 49688278 572803299 /nfs/dbraw/zinc/80/32/99/572803299.db2.gz KHTMACSYULBTKB-MRVPVSSYSA-N 0 0 199.250 0.318 10 0 ACAERN COC[C@@H]([NH3+])C1(C(=O)[O-])CCCC1 308132573 572803353 /nfs/dbraw/zinc/80/33/53/572803353.db2.gz KSSVRZXEOYQYMX-SSDOTTSWSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1nccc(N)n1 235345444 572803365 /nfs/dbraw/zinc/80/33/65/572803365.db2.gz DJRNYEJOIJUIAD-PHDIDXHHSA-N 0 0 199.279 0.920 10 0 ACAERN Cc1cc([C@@H](N)C(N)=O)c(C)s1 49687557 572803401 /nfs/dbraw/zinc/80/34/01/572803401.db2.gz VPPRFLZCGVGZMO-SSDOTTSWSA-N 0 0 184.264 0.850 10 0 ACAERN CCc1cc(N)oc1N1CC[C@@H](O)C1 257568063 572803439 /nfs/dbraw/zinc/80/34/39/572803439.db2.gz DGQSFJZBGRVHFZ-MRVPVSSYSA-N 0 0 196.250 0.995 10 0 ACAERN Cc1nc(-c2n[nH]nc2C=O)[nH]c1C 257570392 572803443 /nfs/dbraw/zinc/80/34/43/572803443.db2.gz BRPVLXIKACHZBA-UHFFFAOYSA-N 0 0 191.194 0.624 10 0 ACAERN C[C@H]1CN(c2cnn(C)c2)CCC1=O 49693741 572803463 /nfs/dbraw/zinc/80/34/63/572803463.db2.gz CIIFYFROKQJFMQ-QMMMGPOBSA-N 0 0 193.250 0.835 10 0 ACAERN COC[C@H]([NH3+])C1(C(=O)[O-])CCCC1 308132574 572803538 /nfs/dbraw/zinc/80/35/38/572803538.db2.gz KSSVRZXEOYQYMX-ZETCQYMHSA-N 0 0 187.239 0.605 10 0 ACAERN COc1ncc([C@@H]([NH3+])CCO)c(C)n1 75068251 572803625 /nfs/dbraw/zinc/80/36/25/572803625.db2.gz GBAHYXDLTPLHPL-QMMMGPOBSA-N 0 0 197.238 0.176 10 0 ACAERN Cc1oc(N)cc1N1CC[C@@H](O)C1 257568970 572803661 /nfs/dbraw/zinc/80/36/61/572803661.db2.gz LANKOVIADJGXCL-SSDOTTSWSA-N 0 0 182.223 0.741 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)N(C)OC 307939630 572803633 /nfs/dbraw/zinc/80/36/33/572803633.db2.gz BBRCQDHJBLMEOU-RNFRBKRXSA-N 0 0 175.228 0.413 10 0 ACAERN C[C@H]1C(=O)Nc2c(cn(C)c2N)N1C 257568157 572803635 /nfs/dbraw/zinc/80/36/35/572803635.db2.gz FGPKXKIKTTUNDC-YFKPBYRVSA-N 0 0 194.238 0.384 10 0 ACAERN c1c[nH]c(NCCN2CCOCC2)c1 257570689 572803641 /nfs/dbraw/zinc/80/36/41/572803641.db2.gz DRJPXRCWLKUIHL-UHFFFAOYSA-N 0 0 195.266 0.759 10 0 ACAERN CCC(=O)OCc1ccn(C)n1 307939592 572803645 /nfs/dbraw/zinc/80/36/45/572803645.db2.gz AZUXBWFYAKTSSN-UHFFFAOYSA-N 0 0 168.196 0.873 10 0 ACAERN C[C@@H]1CC[C@H](C2=NCC(=O)N2)C1 235343142 572803685 /nfs/dbraw/zinc/80/36/85/572803685.db2.gz OWZYNPPTPKAUHH-RQJHMYQMSA-N 0 0 166.224 0.951 10 0 ACAERN Cc1[nH]c(N)cc1N1CCOCC1 257568924 572803711 /nfs/dbraw/zinc/80/37/11/572803711.db2.gz KHCRKLHUBAPNPK-UHFFFAOYSA-N 0 0 181.239 0.742 10 0 ACAERN C[C@@H]1C[C@@H]1CC(=O)OCC(N)=O 307940309 572803718 /nfs/dbraw/zinc/80/37/18/572803718.db2.gz BMJCLDIDKADJQF-PHDIDXHHSA-N 0 0 171.196 0.061 10 0 ACAERN CC[C@H](C)S(=O)(=O)NC[C@H](C)O 307939619 572803737 /nfs/dbraw/zinc/80/37/37/572803737.db2.gz BBLVKVGUHCVGJL-BQBZGAKWSA-N 0 0 195.284 0.085 10 0 ACAERN C[C@@H]1C(=O)Nc2c(cn(C)c2N)N1C 257568156 572803757 /nfs/dbraw/zinc/80/37/57/572803757.db2.gz FGPKXKIKTTUNDC-RXMQYKEDSA-N 0 0 194.238 0.384 10 0 ACAERN CS[C@H](C)C(=O)N(C)CC(C)=O 307939843 572803762 /nfs/dbraw/zinc/80/37/62/572803762.db2.gz WAVJZMPDQGTCAF-SSDOTTSWSA-N 0 0 189.280 0.785 10 0 ACAERN Cc1cc(N)oc1N1CC[C@@H](O)C1 257570153 572803807 /nfs/dbraw/zinc/80/38/07/572803807.db2.gz STHMNNIHUUHUKY-SSDOTTSWSA-N 0 0 182.223 0.741 10 0 ACAERN [NH3+][C@@H](Cc1sccc1F)C(=O)[O-] 118106485 572803829 /nfs/dbraw/zinc/80/38/29/572803829.db2.gz LKXOSPFOTSWQCD-YFKPBYRVSA-N 0 0 189.211 0.842 10 0 ACAERN C[C@@H]1C[C@H]1CC(=O)OCC(N)=O 307940310 572803852 /nfs/dbraw/zinc/80/38/52/572803852.db2.gz BMJCLDIDKADJQF-RITPCOANSA-N 0 0 171.196 0.061 10 0 ACAERN C[C@H]1C[C@H]1CC(=O)OCC(N)=O 307940311 572803895 /nfs/dbraw/zinc/80/38/95/572803895.db2.gz BMJCLDIDKADJQF-WDSKDSINSA-N 0 0 171.196 0.061 10 0 ACAERN CONCc1cccc2[nH]c(=O)[nH]c12 75068051 572803899 /nfs/dbraw/zinc/80/38/99/572803899.db2.gz YGJQCTYXAAUFPV-UHFFFAOYSA-N 0 0 193.206 0.507 10 0 ACAERN CC1CC(C(=O)OCC(N)=O)C1 307940305 572803914 /nfs/dbraw/zinc/80/39/14/572803914.db2.gz BMGMYVVJBTYLSF-UHFFFAOYSA-N 0 0 171.196 0.061 10 0 ACAERN C[C@H]1C[C@H]1C(=O)OC[C@H](C)CO 307947319 572803927 /nfs/dbraw/zinc/80/39/27/572803927.db2.gz KTUZYPLDCZYFEA-GJMOJQLCSA-N 0 0 172.224 0.814 10 0 ACAERN [NH3+]C[C@H](c1ccccc1)[C@H](O)C(=O)[O-] 238555556 572803944 /nfs/dbraw/zinc/80/39/44/572803944.db2.gz YEJBILSWTUFOAL-BDAKNGLRSA-N 0 0 195.218 0.174 10 0 ACAERN CCN(C(=O)C1COC1)C(C)C 307939925 572803953 /nfs/dbraw/zinc/80/39/53/572803953.db2.gz BGVWOEGOYOQCBF-UHFFFAOYSA-N 0 0 171.240 0.890 10 0 ACAERN O=c1[nH]c2cccc(Cl)c2[nH]c1=O 13821235 572803963 /nfs/dbraw/zinc/80/39/63/572803963.db2.gz ZQIVPRINVRSPLR-UHFFFAOYSA-N 0 0 196.593 0.870 10 0 ACAERN CC(C)(C)C[C@@H](O)C[NH2+]CC(=O)[O-] 107133945 572803984 /nfs/dbraw/zinc/80/39/84/572803984.db2.gz BVJZFBRXWJHRSU-SSDOTTSWSA-N 0 0 189.255 0.458 10 0 ACAERN CN(C)C(=O)[C@H]([NH3+])Cc1cccnc1 118045639 572804031 /nfs/dbraw/zinc/80/40/31/572804031.db2.gz DLEIKQUYQLXBIK-SECBINFHSA-N 0 0 193.250 0.040 10 0 ACAERN CN1c2c[nH]c(N)c2NC(=O)C1(C)C 257570728 572804261 /nfs/dbraw/zinc/80/42/61/572804261.db2.gz FMDFHTKFISXBFB-UHFFFAOYSA-N 0 0 194.238 0.764 10 0 ACAERN C[C@@H](CO)CN(C)C(=O)C(F)F 307939889 572804052 /nfs/dbraw/zinc/80/40/52/572804052.db2.gz BFIVEWUNCMBPEP-RXMQYKEDSA-N 0 0 181.182 0.338 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)N(C)OC 307939628 572804068 /nfs/dbraw/zinc/80/40/68/572804068.db2.gz BBRCQDHJBLMEOU-BQBZGAKWSA-N 0 0 175.228 0.413 10 0 ACAERN NC(=S)NCCOCC1CC1 236231516 572804178 /nfs/dbraw/zinc/80/41/78/572804178.db2.gz GKQWACAETQHTOQ-UHFFFAOYSA-N 0 0 174.269 0.246 10 0 ACAERN CC[C@@H](C)S(=O)(=O)NC[C@@H](C)O 307939621 572804179 /nfs/dbraw/zinc/80/41/79/572804179.db2.gz BBLVKVGUHCVGJL-RNFRBKRXSA-N 0 0 195.284 0.085 10 0 ACAERN CC[C@H](CO)N(N)CC(F)(F)F 307940240 572804278 /nfs/dbraw/zinc/80/42/78/572804278.db2.gz MTGHVHRXYQWCNW-RXMQYKEDSA-N 0 0 186.177 0.495 10 0 ACAERN C1=N[C@@H]2C[NH2+]CC2S1 725712460 572804219 /nfs/dbraw/zinc/80/42/19/572804219.db2.gz YYUJAFVIWCETCO-SCSAIBSYSA-N 0 0 127.192 0.265 10 0 ACAERN Cc1cc(N)c(N2CC[C@@H](O)C2)o1 257570837 572804236 /nfs/dbraw/zinc/80/42/36/572804236.db2.gz VPFRXMGKWBBJLV-SSDOTTSWSA-N 0 0 182.223 0.741 10 0 ACAERN C[C@H](O)C(=O)OCc1nccs1 307939898 572804297 /nfs/dbraw/zinc/80/42/97/572804297.db2.gz BFXBZVHGHLEKAE-YFKPBYRVSA-N 0 0 187.220 0.567 10 0 ACAERN Cc1cc(N)oc1N1CCN(C)CC1 257570857 572804307 /nfs/dbraw/zinc/80/43/07/572804307.db2.gz VTXXTHKLHHSPPE-UHFFFAOYSA-N 0 0 195.266 0.922 10 0 ACAERN CC(C)NC(=O)CC[C@@H](C)O 49804701 572804326 /nfs/dbraw/zinc/80/43/26/572804326.db2.gz JUXMSGOIGGCEGG-SSDOTTSWSA-N 0 0 159.229 0.672 10 0 ACAERN Cc1cc(N)c(N2CC[C@H](O)C2)o1 257570838 572804330 /nfs/dbraw/zinc/80/43/30/572804330.db2.gz VPFRXMGKWBBJLV-ZETCQYMHSA-N 0 0 182.223 0.741 10 0 ACAERN COc1ccc(C(=O)[C@@H](C)N)c(O)c1 75068150 572804361 /nfs/dbraw/zinc/80/43/61/572804361.db2.gz CNGKCIRGFIBHDO-ZCFIWIBFSA-N 0 0 195.218 0.931 10 0 ACAERN CONCc1ccc2c(c1)nnn2C 75068039 572804381 /nfs/dbraw/zinc/80/43/81/572804381.db2.gz GHODPXUWSMZVAX-UHFFFAOYSA-N 0 0 192.222 0.619 10 0 ACAERN CC[C@H](C)S(=O)(=O)NC[C@@H](C)O 307939622 572804382 /nfs/dbraw/zinc/80/43/82/572804382.db2.gz BBLVKVGUHCVGJL-RQJHMYQMSA-N 0 0 195.284 0.085 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)N(C)OC 307939631 572804404 /nfs/dbraw/zinc/80/44/04/572804404.db2.gz BBRCQDHJBLMEOU-RQJHMYQMSA-N 0 0 175.228 0.413 10 0 ACAERN COc1nn(C)cc1[C@H]1C[NH2+]CCO1 75068257 572804417 /nfs/dbraw/zinc/80/44/17/572804417.db2.gz ZWDCLKYLUXHVCL-MRVPVSSYSA-N 0 0 197.238 0.090 10 0 ACAERN CC[C@@H]1C(=O)NN[C@@H]1[C@@H]1CCOC1 714332559 572804429 /nfs/dbraw/zinc/80/44/29/572804429.db2.gz IXBOPTRPJPLFMN-GJMOJQLCSA-N 0 0 184.239 0.052 10 0 ACAERN C[C@H]1C[C@@H]1CC(=O)OCC(N)=O 307940308 572804484 /nfs/dbraw/zinc/80/44/84/572804484.db2.gz BMJCLDIDKADJQF-NTSWFWBYSA-N 0 0 171.196 0.061 10 0 ACAERN CC[C@@H](C)S(=O)(=O)NC[C@H](C)O 307939620 572804563 /nfs/dbraw/zinc/80/45/63/572804563.db2.gz BBLVKVGUHCVGJL-NKWVEPMBSA-N 0 0 195.284 0.085 10 0 ACAERN C/C=C/COC(=O)c1nc[nH]n1 307939613 572804603 /nfs/dbraw/zinc/80/46/03/572804603.db2.gz BARYBLUWZUNZDJ-NSCUHMNNSA-N 0 0 167.168 0.538 10 0 ACAERN Nc1c[nH]c(=O)n1-c1nccs1 257583806 572804697 /nfs/dbraw/zinc/80/46/97/572804697.db2.gz JYCZRFHYEDTATK-UHFFFAOYSA-N 0 0 182.208 0.617 10 0 ACAERN Nc1cc(=O)n(-c2nccs2)[nH]1 257583875 572804713 /nfs/dbraw/zinc/80/47/13/572804713.db2.gz RSICRMAIZDFVSR-UHFFFAOYSA-N 0 0 182.208 0.617 10 0 ACAERN CONCc1ccc2nnn(C)c2c1 75068040 572804722 /nfs/dbraw/zinc/80/47/22/572804722.db2.gz VRBLGHWNXIZBGL-UHFFFAOYSA-N 0 0 192.222 0.619 10 0 ACAERN C[C@H]1C(=O)Nc2cc[nH]c2N1C 257572612 572804723 /nfs/dbraw/zinc/80/47/23/572804723.db2.gz PTJUFKFOESSNOP-YFKPBYRVSA-N 0 0 165.196 0.792 10 0 ACAERN Nc1[nH]ccc1C[N@@H+]1CC[C@H](O)C1 257583832 572804860 /nfs/dbraw/zinc/80/48/60/572804860.db2.gz NBBYGQUXOOMLPO-QMMMGPOBSA-N 0 0 181.239 0.164 10 0 ACAERN CN1c2cc(C=O)[nH]c2[C@H]2COC[C@H]21 257583890 572804872 /nfs/dbraw/zinc/80/48/72/572804872.db2.gz SWTGGIHZDHWXJN-IONNQARKSA-N 0 0 192.218 0.759 10 0 ACAERN CN(O)C1(C)CCS(=O)(=O)CC1 75068087 572804903 /nfs/dbraw/zinc/80/49/03/572804903.db2.gz MKBJVSDTBJSKPL-UHFFFAOYSA-N 0 0 193.268 0.275 10 0 ACAERN c1c[nH]c(CNc2cn[nH]c2)n1 49714851 572804950 /nfs/dbraw/zinc/80/49/50/572804950.db2.gz LMUJUECWSDCGNF-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN NC(=S)NCCOCC(F)F 236231385 572804982 /nfs/dbraw/zinc/80/49/82/572804982.db2.gz RBVWSYIOBJWLPZ-UHFFFAOYSA-N 0 0 184.211 0.101 10 0 ACAERN OCCc1ccc(OC2C[NH2+]C2)cc1 236513870 572805001 /nfs/dbraw/zinc/80/50/01/572805001.db2.gz GNOGKSYGUQJBEB-UHFFFAOYSA-N 0 0 193.246 0.572 10 0 ACAERN Nc1occc1CN1CCOCC1 257583370 572805005 /nfs/dbraw/zinc/80/50/05/572805005.db2.gz GBAJLJSWLGPYJC-UHFFFAOYSA-N 0 0 182.223 0.694 10 0 ACAERN CC[C@@H]1C[C@@H](O)C(=O)O1 69481533 572805016 /nfs/dbraw/zinc/80/50/16/572805016.db2.gz NFHHVCIAYGZHKF-RFZPGFLSSA-N 0 0 130.143 0.073 10 0 ACAERN CCCCCn1ncc(C(N)=O)c1N 117966066 572805021 /nfs/dbraw/zinc/80/50/21/572805021.db2.gz UDTQZHJYHHDIGM-UHFFFAOYSA-N 0 0 196.254 0.754 10 0 ACAERN CC[C@H]1C[C@@H](N)C(=O)O1 69481327 572805047 /nfs/dbraw/zinc/80/50/47/572805047.db2.gz KDZXNQYSVABCOB-CRCLSJGQSA-N 0 0 129.159 0.039 10 0 ACAERN Cc1nccn1Cc1[nH+]cc(N)n1C 257583885 572805059 /nfs/dbraw/zinc/80/50/59/572805059.db2.gz SJYLFLMIKNRQKQ-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN [NH3+][C@H](Cc1sccc1F)C(=O)[O-] 118106488 572805070 /nfs/dbraw/zinc/80/50/70/572805070.db2.gz LKXOSPFOTSWQCD-RXMQYKEDSA-N 0 0 189.211 0.842 10 0 ACAERN Cc1c(CN2CC(O)C2)coc1N 257583834 572805096 /nfs/dbraw/zinc/80/50/96/572805096.db2.gz NITNRKQDPMSYRW-UHFFFAOYSA-N 0 0 182.223 0.347 10 0 ACAERN CCN(CC)C(=O)c1cc(N)on1 308132884 572805109 /nfs/dbraw/zinc/80/51/09/572805109.db2.gz GEJPFQPGLPTPSS-UHFFFAOYSA-N 0 0 183.211 0.739 10 0 ACAERN C[S@](=O)CCNCc1cocn1 307942006 572805141 /nfs/dbraw/zinc/80/51/41/572805141.db2.gz ZEVNHIIONLFHOH-LBPRGKRZSA-N 0 0 188.252 0.143 10 0 ACAERN Nc1cc(C[N@@H+]2CC[C@H](O)C2)co1 257583872 572805181 /nfs/dbraw/zinc/80/51/81/572805181.db2.gz QWZKJKRMIOKCPH-QMMMGPOBSA-N 0 0 182.223 0.428 10 0 ACAERN C[C@H](O)CCC(=O)NC1CC1 49804635 572805202 /nfs/dbraw/zinc/80/52/02/572805202.db2.gz MUKWLMIVSHAESE-LURJTMIESA-N 0 0 157.213 0.426 10 0 ACAERN C[C@@H]1CC[C@H](N)C(=O)O1 69481328 572805204 /nfs/dbraw/zinc/80/52/04/572805204.db2.gz FBNXNBYOCBUEPK-UHNVWZDZSA-N 0 0 129.159 0.039 10 0 ACAERN Nc1ccc(C[N@@H+]2CC[C@H](O)C2)o1 257583867 572805277 /nfs/dbraw/zinc/80/52/77/572805277.db2.gz QJQYBXLXTUABSC-ZETCQYMHSA-N 0 0 182.223 0.428 10 0 ACAERN ONC[C@@H](O)c1cccnc1 49804580 572805313 /nfs/dbraw/zinc/80/53/13/572805313.db2.gz AKPSPVRWBRACMK-SSDOTTSWSA-N 0 0 154.169 0.094 10 0 ACAERN C[C@H]1CC[C@@H](N)C(=O)O1 69481334 572805414 /nfs/dbraw/zinc/80/54/14/572805414.db2.gz FBNXNBYOCBUEPK-CRCLSJGQSA-N 0 0 129.159 0.039 10 0 ACAERN Cc1[nH]c(N)cc1S(C)(=O)=O 257572751 572805464 /nfs/dbraw/zinc/80/54/64/572805464.db2.gz PDPPVMKCOOIJRG-UHFFFAOYSA-N 0 0 174.225 0.309 10 0 ACAERN CSCCC(=O)O[C@@H](C)C(N)=O 307942031 572805483 /nfs/dbraw/zinc/80/54/83/572805483.db2.gz ZINQIMMPYKFFFQ-YFKPBYRVSA-N 0 0 191.252 0.157 10 0 ACAERN NC(=O)[C@H](O)CCCc1ccccn1 238555651 572805534 /nfs/dbraw/zinc/80/55/34/572805534.db2.gz OZDCYJGAHWEIMC-SECBINFHSA-N 0 0 194.234 0.251 10 0 ACAERN ONC[C@H](O)c1ccncc1 49804583 572805549 /nfs/dbraw/zinc/80/55/49/572805549.db2.gz OUFNCLLPKFSVIP-ZETCQYMHSA-N 0 0 154.169 0.094 10 0 ACAERN Cc1cnc(-c2nc(C=O)c[nH]2)n1C 257583382 572805581 /nfs/dbraw/zinc/80/55/81/572805581.db2.gz GGSJFONHVJMFBG-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN O[C@@H](CNCc1cnco1)C(F)F 236519434 572805582 /nfs/dbraw/zinc/80/55/82/572805582.db2.gz JNJBWXCCUJCWOY-LURJTMIESA-N 0 0 192.165 0.390 10 0 ACAERN [NH3+][C@@]1(CO)CCc2c(O)ccc(F)c21 713758308 572805605 /nfs/dbraw/zinc/80/56/05/572805605.db2.gz DRPGWSJJKYEWAP-SNVBAGLBSA-N 0 0 197.209 0.624 10 0 ACAERN CC(C)(F)C(=O)NC[C@@H](O)C(F)F 308132859 572805664 /nfs/dbraw/zinc/80/56/64/572805664.db2.gz GDFRLJANGINPKO-SCSAIBSYSA-N 0 0 199.172 0.477 10 0 ACAERN C[C@H](O)CCC(=O)N(C)C 49804511 572805682 /nfs/dbraw/zinc/80/56/82/572805682.db2.gz XSILNJNEPDCZHE-LURJTMIESA-N 0 0 145.202 0.236 10 0 ACAERN CCC[S@@](N)(=O)=NCCF 404756411 572805765 /nfs/dbraw/zinc/80/57/65/572805765.db2.gz LLCMEEHXUISYQA-JTQLQIEISA-N 0 0 168.237 0.708 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])[C@@H]1CCCCS1 107134111 572805797 /nfs/dbraw/zinc/80/57/97/572805797.db2.gz IEJLYFSVEBKFNQ-RQJHMYQMSA-N 0 0 189.280 0.932 10 0 ACAERN Cc1cc(-n2cc(N)nc2C)n(C)n1 257583857 572805834 /nfs/dbraw/zinc/80/58/34/572805834.db2.gz PVIPPUGNQCHVGV-UHFFFAOYSA-N 0 0 191.238 0.805 10 0 ACAERN O[C@@H](Cc1ccco1)[C@@H](O)C1CC1 236518204 572805838 /nfs/dbraw/zinc/80/58/38/572805838.db2.gz GFQXGWJNQDJPCS-UWVGGRQHSA-N 0 0 182.219 0.954 10 0 ACAERN ONC[C@@H](O)c1ccncc1 49804582 572805857 /nfs/dbraw/zinc/80/58/57/572805857.db2.gz OUFNCLLPKFSVIP-SSDOTTSWSA-N 0 0 154.169 0.094 10 0 ACAERN [NH3+][C@]1(CO)CCc2c(O)ccc(F)c21 713758306 572805877 /nfs/dbraw/zinc/80/58/77/572805877.db2.gz DRPGWSJJKYEWAP-JTQLQIEISA-N 0 0 197.209 0.624 10 0 ACAERN OCc1cncn1CCOCC1CC1 236518542 572805897 /nfs/dbraw/zinc/80/58/97/572805897.db2.gz RKHQMEYDTJNKHN-UHFFFAOYSA-N 0 0 196.250 0.802 10 0 ACAERN C[C@@H]1C(=O)Nc2cc[nH]c2N1C 257572610 572805909 /nfs/dbraw/zinc/80/59/09/572805909.db2.gz PTJUFKFOESSNOP-RXMQYKEDSA-N 0 0 165.196 0.792 10 0 ACAERN C[C@@H](CO)COC(=O)C(C)(C)F 307941728 572805914 /nfs/dbraw/zinc/80/59/14/572805914.db2.gz CQDTZIHQWCEVCC-LURJTMIESA-N 0 0 178.203 0.906 10 0 ACAERN O=C([O-])[C@@H](O)CC[NH+]1CC2(CCC2)C1 236519110 572805926 /nfs/dbraw/zinc/80/59/26/572805926.db2.gz OESJUNNMKOFJPD-QMMMGPOBSA-N 0 0 199.250 0.308 10 0 ACAERN CN1c2cc(C=O)[nH]c2[C@@H]2COC[C@H]21 257583891 572805928 /nfs/dbraw/zinc/80/59/28/572805928.db2.gz SWTGGIHZDHWXJN-VXNVDRBHSA-N 0 0 192.218 0.759 10 0 ACAERN O=C(Cc1cccnc1)[C@@H](O)C1CC1 236520907 572805931 /nfs/dbraw/zinc/80/59/31/572805931.db2.gz MFPNNDQEBMQTND-NSHDSACASA-N 0 0 191.230 0.964 10 0 ACAERN CCON(C)C(=O)[C@@H]1CCCO1 307941508 572805950 /nfs/dbraw/zinc/80/59/50/572805950.db2.gz YALFJJZWJXIQKO-ZETCQYMHSA-N 0 0 173.212 0.575 10 0 ACAERN CC(C)(F)C(=O)NC[C@H](O)C(F)F 308132858 572805957 /nfs/dbraw/zinc/80/59/57/572805957.db2.gz GDFRLJANGINPKO-BYPYZUCNSA-N 0 0 199.172 0.477 10 0 ACAERN Nc1ccc(C[N@@H+]2CC[C@@H](O)C2)o1 257583866 572805960 /nfs/dbraw/zinc/80/59/60/572805960.db2.gz QJQYBXLXTUABSC-SSDOTTSWSA-N 0 0 182.223 0.428 10 0 ACAERN NNCCC1CC1 49729211 572805976 /nfs/dbraw/zinc/80/59/76/572805976.db2.gz QAOWYJVFRBBVHC-UHFFFAOYSA-N 0 0 100.165 0.250 10 0 ACAERN Cc1nc(N)cn1-c1cc(C)n(C)n1 257583464 572805998 /nfs/dbraw/zinc/80/59/98/572805998.db2.gz JHBXNJIDHDTTTE-UHFFFAOYSA-N 0 0 191.238 0.805 10 0 ACAERN Cc1ccccc1[C@H]([NH3+])[C@@](C)(O)CO 713759632 572806007 /nfs/dbraw/zinc/80/60/07/572806007.db2.gz ISFOBWGISWVKAF-QWRGUYRKSA-N 0 0 195.262 0.738 10 0 ACAERN CCC(=O)OCc1cncn1C 307941380 572806052 /nfs/dbraw/zinc/80/60/52/572806052.db2.gz CLJXVAZVEYPHAC-UHFFFAOYSA-N 0 0 168.196 0.873 10 0 ACAERN Cc1ccccc1[C@H]([NH3+])[C@](C)(O)CO 713759646 572806064 /nfs/dbraw/zinc/80/60/64/572806064.db2.gz ISFOBWGISWVKAF-WDEREUQCSA-N 0 0 195.262 0.738 10 0 ACAERN ONC[C@H](O)c1cccnc1 49804581 572806159 /nfs/dbraw/zinc/80/61/59/572806159.db2.gz AKPSPVRWBRACMK-ZETCQYMHSA-N 0 0 154.169 0.094 10 0 ACAERN CCC(=O)[C@@H](C)OC(=O)COC 307941063 572806170 /nfs/dbraw/zinc/80/61/70/572806170.db2.gz BZWVGYLYPOWHMP-ZCFIWIBFSA-N 0 0 174.196 0.544 10 0 ACAERN OCc1cncn1CC[C@@H]1CCOC1 236518555 572806187 /nfs/dbraw/zinc/80/61/87/572806187.db2.gz WFFASSBKYSGWIV-SECBINFHSA-N 0 0 196.250 0.802 10 0 ACAERN O=C([O-])C[C@@H](O)C[NH2+]Cc1ccoc1 236519015 572806195 /nfs/dbraw/zinc/80/61/95/572806195.db2.gz ZOZKKZRMDGKADF-MRVPVSSYSA-N 0 0 199.206 0.205 10 0 ACAERN C[C@@H]1ONC(c2ccccc2)=NC1=O 196686104 572806240 /nfs/dbraw/zinc/80/62/40/572806240.db2.gz NPONFJJOBBNZBM-ZETCQYMHSA-N 0 0 190.202 0.883 10 0 ACAERN Cc1ccccc1C1=NOCC(=O)N1 196686083 572806269 /nfs/dbraw/zinc/80/62/69/572806269.db2.gz ULPCIMUKZOBHLW-UHFFFAOYSA-N 0 0 190.202 0.803 10 0 ACAERN CC[C@H]1C[C@H](N)C(=O)O1 69481322 572806313 /nfs/dbraw/zinc/80/63/13/572806313.db2.gz KDZXNQYSVABCOB-WHFBIAKZSA-N 0 0 129.159 0.039 10 0 ACAERN CCC(=O)[C@H](C)OC(=O)COC 307941062 572806417 /nfs/dbraw/zinc/80/64/17/572806417.db2.gz BZWVGYLYPOWHMP-LURJTMIESA-N 0 0 174.196 0.544 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])[C@@H]1CCCCS1 107134115 572806419 /nfs/dbraw/zinc/80/64/19/572806419.db2.gz IEJLYFSVEBKFNQ-BQBZGAKWSA-N 0 0 189.280 0.932 10 0 ACAERN Cc1ccc(C2=NOCC(=O)N2)cc1 196686072 572806439 /nfs/dbraw/zinc/80/64/39/572806439.db2.gz GOYZMPACCCRNBH-UHFFFAOYSA-N 0 0 190.202 0.803 10 0 ACAERN COCCn1cc(C(N)=S)cn1 308132875 572806443 /nfs/dbraw/zinc/80/64/43/572806443.db2.gz YOAHRXUEXCVEQV-UHFFFAOYSA-N 0 0 185.252 0.164 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)OCCO)C1 307941377 572806480 /nfs/dbraw/zinc/80/64/80/572806480.db2.gz CLIUXOTWOHUSAD-JGVFFNPUSA-N 0 0 172.224 0.958 10 0 ACAERN C[C@H]1C(=O)Nc2[nH]c(N)cc2N1C 257572522 572806515 /nfs/dbraw/zinc/80/65/15/572806515.db2.gz OQAHLRNVPXHUCI-BYPYZUCNSA-N 0 0 180.211 0.374 10 0 ACAERN CC[C@@H]1C[C@H](N)C(=O)O1 69481320 572806519 /nfs/dbraw/zinc/80/65/19/572806519.db2.gz KDZXNQYSVABCOB-UHNVWZDZSA-N 0 0 129.159 0.039 10 0 ACAERN C[C@H]1CC[C@H](C(=O)OCCO)C1 307941379 572806522 /nfs/dbraw/zinc/80/65/22/572806522.db2.gz CLIUXOTWOHUSAD-YUMQZZPRSA-N 0 0 172.224 0.958 10 0 ACAERN CC[C@@H]1C[C@H](O)C(=O)O1 69481528 572806544 /nfs/dbraw/zinc/80/65/44/572806544.db2.gz NFHHVCIAYGZHKF-UHNVWZDZSA-N 0 0 130.143 0.073 10 0 ACAERN Nc1cc(C[N@@H+]2CC[C@@H](O)C2)co1 257583871 572806565 /nfs/dbraw/zinc/80/65/65/572806565.db2.gz QWZKJKRMIOKCPH-MRVPVSSYSA-N 0 0 182.223 0.428 10 0 ACAERN CC(C)NC(=O)CC[C@H](C)O 49804702 572806636 /nfs/dbraw/zinc/80/66/36/572806636.db2.gz JUXMSGOIGGCEGG-ZETCQYMHSA-N 0 0 159.229 0.672 10 0 ACAERN CC[C@@H]1C[C@@H](N)C(=O)O1 69481324 572806640 /nfs/dbraw/zinc/80/66/40/572806640.db2.gz KDZXNQYSVABCOB-RFZPGFLSSA-N 0 0 129.159 0.039 10 0 ACAERN O=C(Cc1ccncc1)[C@@H](O)C1CC1 236520940 572806646 /nfs/dbraw/zinc/80/66/46/572806646.db2.gz FAAKHGVVLJWGJA-NSHDSACASA-N 0 0 191.230 0.964 10 0 ACAERN CNC(=O)CC(=O)OCC(C)C 307941972 572806693 /nfs/dbraw/zinc/80/66/93/572806693.db2.gz YXBLEDPDVZSLEV-UHFFFAOYSA-N 0 0 173.212 0.322 10 0 ACAERN O[C@@H](Cc1ccncc1)[C@H](O)C1CC1 236520580 572806706 /nfs/dbraw/zinc/80/67/06/572806706.db2.gz ZIKMYRIHDGFEHF-WDEREUQCSA-N 0 0 193.246 0.756 10 0 ACAERN O[C@@H](Cc1ccncc1)[C@@H](O)C1CC1 236520457 572806710 /nfs/dbraw/zinc/80/67/10/572806710.db2.gz ZIKMYRIHDGFEHF-QWRGUYRKSA-N 0 0 193.246 0.756 10 0 ACAERN CC(C)(C)OC(=O)[C@](C)(O)CO 307941513 572806801 /nfs/dbraw/zinc/80/68/01/572806801.db2.gz CJMWZUMIICXQCR-MRVPVSSYSA-N 0 0 176.212 0.071 10 0 ACAERN OCc1cncn1CC[C@H]1CCOC1 236518561 572806806 /nfs/dbraw/zinc/80/68/06/572806806.db2.gz WFFASSBKYSGWIV-VIFPVBQESA-N 0 0 196.250 0.802 10 0 ACAERN N[C@@H]1C(=O)Nc2nc3cc[nH]cc-3c21 257583408 572806812 /nfs/dbraw/zinc/80/68/12/572806812.db2.gz HRRHWXVEHYYBLX-ZETCQYMHSA-N 0 0 188.190 0.515 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])[C@H]1CCCCS1 107134113 572806822 /nfs/dbraw/zinc/80/68/22/572806822.db2.gz IEJLYFSVEBKFNQ-RNFRBKRXSA-N 0 0 189.280 0.932 10 0 ACAERN CC[C@H]1C[C@@H](O)C(=O)O1 69481530 572806842 /nfs/dbraw/zinc/80/68/42/572806842.db2.gz NFHHVCIAYGZHKF-CRCLSJGQSA-N 0 0 130.143 0.073 10 0 ACAERN O[C@@H](Cc1ccco1)[C@H](O)C1CC1 236518303 572806853 /nfs/dbraw/zinc/80/68/53/572806853.db2.gz GFQXGWJNQDJPCS-VHSXEESVSA-N 0 0 182.219 0.954 10 0 ACAERN Nc1[nH]ccc1C[N@@H+]1CC[C@@H](O)C1 257583831 572806858 /nfs/dbraw/zinc/80/68/58/572806858.db2.gz NBBYGQUXOOMLPO-MRVPVSSYSA-N 0 0 181.239 0.164 10 0 ACAERN O=C(Cc1ccccn1)[C@@H](O)C1CC1 236520899 572806869 /nfs/dbraw/zinc/80/68/69/572806869.db2.gz YWFPBVFKCARTQD-NSHDSACASA-N 0 0 191.230 0.964 10 0 ACAERN C[C@@H]1C(=O)Nc2[nH]c(N)cc2N1C 257572523 572806890 /nfs/dbraw/zinc/80/68/90/572806890.db2.gz OQAHLRNVPXHUCI-SCSAIBSYSA-N 0 0 180.211 0.374 10 0 ACAERN C[C@H]1ONC(c2ccccc2)=NC1=O 196686097 572806915 /nfs/dbraw/zinc/80/69/15/572806915.db2.gz NPONFJJOBBNZBM-SSDOTTSWSA-N 0 0 190.202 0.883 10 0 ACAERN C[C@@H]1CC[C@@H](N)C(=O)O1 69481332 572806921 /nfs/dbraw/zinc/80/69/21/572806921.db2.gz FBNXNBYOCBUEPK-RFZPGFLSSA-N 0 0 129.159 0.039 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)OCCO)C1 307941376 572806932 /nfs/dbraw/zinc/80/69/32/572806932.db2.gz CLIUXOTWOHUSAD-HTQZYQBOSA-N 0 0 172.224 0.958 10 0 ACAERN C[C@H](O)CCCOc1cn[nH]c1 307941657 572806942 /nfs/dbraw/zinc/80/69/42/572806942.db2.gz CLUSPRZKLNKZDR-ZETCQYMHSA-N 0 0 170.212 0.950 10 0 ACAERN COCC(C)(C)NC(=O)NOC 307941984 572806953 /nfs/dbraw/zinc/80/69/53/572806953.db2.gz YYUKFUQYQXIQDA-UHFFFAOYSA-N 0 0 176.216 0.272 10 0 ACAERN C[C@@H](O)CCCOc1cn[nH]c1 307941655 572806959 /nfs/dbraw/zinc/80/69/59/572806959.db2.gz CLUSPRZKLNKZDR-SSDOTTSWSA-N 0 0 170.212 0.950 10 0 ACAERN CCCOC(=O)[C@@H](C)N(C)OC 307941741 572806997 /nfs/dbraw/zinc/80/69/97/572806997.db2.gz CQYHMSFFXWCUSD-SSDOTTSWSA-N 0 0 175.228 0.821 10 0 ACAERN C[C@@H]1CC(=O)CCN1c1cnn(C)c1 49711133 572807005 /nfs/dbraw/zinc/80/70/05/572807005.db2.gz LXWVXRCGKWRPFM-MRVPVSSYSA-N 0 0 193.250 0.978 10 0 ACAERN C[C@H]1CC[C@H](N)C(=O)O1 69481331 572807018 /nfs/dbraw/zinc/80/70/18/572807018.db2.gz FBNXNBYOCBUEPK-WHFBIAKZSA-N 0 0 129.159 0.039 10 0 ACAERN ONC[C@@H](O)c1cccs1 49804690 572807062 /nfs/dbraw/zinc/80/70/62/572807062.db2.gz KZKJSMWOWQSSJY-RXMQYKEDSA-N 0 0 159.210 0.760 10 0 ACAERN CCC(=O)OC[C@H]1CCNC1=O 307941420 572807067 /nfs/dbraw/zinc/80/70/67/572807067.db2.gz COUBWBTWYRYSPZ-ZCFIWIBFSA-N 0 0 171.196 0.076 10 0 ACAERN C[C@H]1CC(=O)CCN1c1cnn(C)c1 49711135 572807075 /nfs/dbraw/zinc/80/70/75/572807075.db2.gz LXWVXRCGKWRPFM-QMMMGPOBSA-N 0 0 193.250 0.978 10 0 ACAERN COC[C@H](C)NCc1nnco1 307942007 572807148 /nfs/dbraw/zinc/80/71/48/572807148.db2.gz ZFFLZNZYVQNGFW-LURJTMIESA-N 0 0 171.200 0.194 10 0 ACAERN CC[C@@H](C)N(C1CC1)S(N)(=O)=O 307947574 572807162 /nfs/dbraw/zinc/80/71/62/572807162.db2.gz LDWGJAILOIGQEE-ZCFIWIBFSA-N 0 0 192.284 0.453 10 0 ACAERN C[C@H](CO)COC(=O)C(C)(C)F 307941729 572807205 /nfs/dbraw/zinc/80/72/05/572807205.db2.gz CQDTZIHQWCEVCC-ZCFIWIBFSA-N 0 0 178.203 0.906 10 0 ACAERN COC[C@@H](C)NCc1nnco1 307942008 572807217 /nfs/dbraw/zinc/80/72/17/572807217.db2.gz ZFFLZNZYVQNGFW-ZCFIWIBFSA-N 0 0 171.200 0.194 10 0 ACAERN CCCOC(=O)[C@H](C)N(C)OC 307941742 572807241 /nfs/dbraw/zinc/80/72/41/572807241.db2.gz CQYHMSFFXWCUSD-ZETCQYMHSA-N 0 0 175.228 0.821 10 0 ACAERN CSCCC(=O)O[C@H](C)C(N)=O 307942030 572807251 /nfs/dbraw/zinc/80/72/51/572807251.db2.gz ZINQIMMPYKFFFQ-RXMQYKEDSA-N 0 0 191.252 0.157 10 0 ACAERN CCOCCNC(=S)NOCC 307941500 572807256 /nfs/dbraw/zinc/80/72/56/572807256.db2.gz XYYZNPHQPXPILO-UHFFFAOYSA-N 0 0 192.284 0.439 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)OCCO)C1 307941378 572807343 /nfs/dbraw/zinc/80/73/43/572807343.db2.gz CLIUXOTWOHUSAD-SFYZADRCSA-N 0 0 172.224 0.958 10 0 ACAERN COc1nc(C(C)=O)ns1 75085157 572807345 /nfs/dbraw/zinc/80/73/45/572807345.db2.gz HCLXUIDSZVOEMZ-UHFFFAOYSA-N 0 0 158.182 0.749 10 0 ACAERN CC(C)C(=O)N(C)C[C@@H](C)CO 307941886 572807388 /nfs/dbraw/zinc/80/73/88/572807388.db2.gz CWFCZFBDRKRYTA-MRVPVSSYSA-N 0 0 173.256 0.729 10 0 ACAERN COc1cc(C(C)=O)nc(C)n1 75085272 572807430 /nfs/dbraw/zinc/80/74/30/572807430.db2.gz XYPHJLLFBKJNHY-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN CC[C@H](C)N(C1CC1)S(N)(=O)=O 307947573 572807442 /nfs/dbraw/zinc/80/74/42/572807442.db2.gz LDWGJAILOIGQEE-LURJTMIESA-N 0 0 192.284 0.453 10 0 ACAERN CONCc1c(C)[nH][nH]c1=O 75085146 572807479 /nfs/dbraw/zinc/80/74/79/572807479.db2.gz JEXDCWRQEJHNEE-UHFFFAOYSA-N 0 0 157.173 0.075 10 0 ACAERN COc1cc(CN(C)O)ccn1 75085384 572807498 /nfs/dbraw/zinc/80/74/98/572807498.db2.gz ZZMIOKBWZWZPTE-UHFFFAOYSA-N 0 0 168.196 0.911 10 0 ACAERN COc1n[nH]c(C)c1CC(C)=O 75085407 572807563 /nfs/dbraw/zinc/80/75/63/572807563.db2.gz HGNNMAGEYPJAIT-UHFFFAOYSA-N 0 0 168.196 0.858 10 0 ACAERN CCONC[C@H](C)CS(C)(=O)=O 307940978 572807575 /nfs/dbraw/zinc/80/75/75/572807575.db2.gz XJCACRKYKFUBOH-ZETCQYMHSA-N 0 0 195.284 0.208 10 0 ACAERN COC(=O)N(C)C1CC(OC)C1 308137422 572807576 /nfs/dbraw/zinc/80/75/76/572807576.db2.gz FDPZTXUGHOJZMY-UHFFFAOYSA-N 0 0 173.212 0.862 10 0 ACAERN CCONC[C@@H](C)CS(C)(=O)=O 307940975 572807583 /nfs/dbraw/zinc/80/75/83/572807583.db2.gz XJCACRKYKFUBOH-SSDOTTSWSA-N 0 0 195.284 0.208 10 0 ACAERN CCc1nc(CNOC)co1 75085122 572807620 /nfs/dbraw/zinc/80/76/20/572807620.db2.gz WTKGQWAXAFRHJQ-UHFFFAOYSA-N 0 0 156.185 0.888 10 0 ACAERN CONCc1nc(OC)ncc1C 75086118 572807623 /nfs/dbraw/zinc/80/76/23/572807623.db2.gz VDFKTDQHFBTZMO-UHFFFAOYSA-N 0 0 183.211 0.445 10 0 ACAERN CCC(=O)OC[C@@H]1CCNC1=O 307941419 572807633 /nfs/dbraw/zinc/80/76/33/572807633.db2.gz COUBWBTWYRYSPZ-LURJTMIESA-N 0 0 171.196 0.076 10 0 ACAERN CC(C)(C)[P@@](=O)([O-])C[NH3+] 196685500 572807663 /nfs/dbraw/zinc/80/76/63/572807663.db2.gz PYUMFRVXBLMXJU-UHFFFAOYSA-N 0 0 151.146 0.972 10 0 ACAERN CC(=O)OCCC(=O)NCC(F)F 308137068 572807672 /nfs/dbraw/zinc/80/76/72/572807672.db2.gz GBUJLGBAUVUECB-UHFFFAOYSA-N 0 0 195.165 0.321 10 0 ACAERN ONC[C@H](O)c1cccs1 49804691 572807744 /nfs/dbraw/zinc/80/77/44/572807744.db2.gz KZKJSMWOWQSSJY-YFKPBYRVSA-N 0 0 159.210 0.760 10 0 ACAERN OCCS[C@@H]1CCCO1 167724998 572807748 /nfs/dbraw/zinc/80/77/48/572807748.db2.gz UBMMSTHLWPAKDU-ZCFIWIBFSA-N 0 0 148.227 0.848 10 0 ACAERN COc1n[nH]c(C)c1CNO 75085141 572807757 /nfs/dbraw/zinc/80/77/57/572807757.db2.gz ZDDFSMZIHUQRJO-UHFFFAOYSA-N 0 0 157.173 0.206 10 0 ACAERN c1coc([C@@H]2NCCO2)c1 49804441 572807856 /nfs/dbraw/zinc/80/78/56/572807856.db2.gz CHVBEDYIKGSNOA-SSDOTTSWSA-N 0 0 139.154 0.898 10 0 ACAERN COc1nc(C)ncc1CN(C)O 75086117 572807877 /nfs/dbraw/zinc/80/78/77/572807877.db2.gz MESLSLKJBHVHBF-UHFFFAOYSA-N 0 0 183.211 0.615 10 0 ACAERN COc1ncnc(C)c1C(C)=O 75085274 572807891 /nfs/dbraw/zinc/80/78/91/572807891.db2.gz XBNGHEHJCIMINE-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN CC(C)COC(=O)[C@@H]1CNC(=O)C1 308137710 572808112 /nfs/dbraw/zinc/80/81/12/572808112.db2.gz GJYJQYWDSCNGOB-ZETCQYMHSA-N 0 0 185.223 0.322 10 0 ACAERN CONCc1cc2n(c1)CCN2C 75085943 572807904 /nfs/dbraw/zinc/80/79/04/572807904.db2.gz NGJALMFJIYGZAH-UHFFFAOYSA-N 0 0 181.239 0.589 10 0 ACAERN CC(C)CONC(=O)N1CCCO1 308137053 572807941 /nfs/dbraw/zinc/80/79/41/572807941.db2.gz GBDXZQZCURXAFX-UHFFFAOYSA-N 0 0 188.227 0.921 10 0 ACAERN ONC[C@@H](O)c1ccco1 49804481 572807942 /nfs/dbraw/zinc/80/79/42/572807942.db2.gz OOVQGPODAGZLEP-RXMQYKEDSA-N 0 0 143.142 0.292 10 0 ACAERN C[C@H](O)CN[C@@H](C)c1ccon1 307942835 572807964 /nfs/dbraw/zinc/80/79/64/572807964.db2.gz DPNMKIHHMVBMLY-BQBZGAKWSA-N 0 0 170.212 0.706 10 0 ACAERN CCONC(=O)[C@@H](C)C[S@](C)=O 307942362 572807993 /nfs/dbraw/zinc/80/79/93/572807993.db2.gz ZXKPLWZWKNNASS-QTTZVWFDSA-N 0 0 193.268 0.069 10 0 ACAERN CNCc1nsc(OC)n1 75085175 572808060 /nfs/dbraw/zinc/80/80/60/572808060.db2.gz VHSRNAMAUJWODN-UHFFFAOYSA-N 0 0 159.214 0.266 10 0 ACAERN COCCONCCC[C@H](C)O 307942186 572808074 /nfs/dbraw/zinc/80/80/74/572808074.db2.gz CUUXVYSRYBNXRD-QMMMGPOBSA-N 0 0 177.244 0.315 10 0 ACAERN CONCc1ccc2n1CCOC2 75086029 572808168 /nfs/dbraw/zinc/80/81/68/572808168.db2.gz RHGJBMZCAJJDRK-UHFFFAOYSA-N 0 0 182.223 0.669 10 0 ACAERN CCC(=O)CC[N@@H+]1CC[C@@H](O)C1 307943199 572808169 /nfs/dbraw/zinc/80/81/69/572808169.db2.gz FGFARBLTACSJIW-SECBINFHSA-N 0 0 171.240 0.422 10 0 ACAERN COc1ncnc(C)c1CNO 75085445 572808180 /nfs/dbraw/zinc/80/81/80/572808180.db2.gz BPIOZKXWMZILHX-UHFFFAOYSA-N 0 0 169.184 0.272 10 0 ACAERN CC/C=C/C(=O)NCC[C@H](C)O 307947636 572808199 /nfs/dbraw/zinc/80/81/99/572808199.db2.gz LINFTUOQBQAGGB-ZJELKQJVSA-N 0 0 171.240 0.840 10 0 ACAERN CCC[NH2+]Cc1nnc(C)o1 49773142 572808357 /nfs/dbraw/zinc/80/83/57/572808357.db2.gz MUXSZUOXMLAILB-UHFFFAOYSA-N 0 0 155.201 0.878 10 0 ACAERN c1coc([C@H]2NCCO2)c1 49804442 572808302 /nfs/dbraw/zinc/80/83/02/572808302.db2.gz CHVBEDYIKGSNOA-ZETCQYMHSA-N 0 0 139.154 0.898 10 0 ACAERN NC(=S)CNC(=O)CC1CC1 49730585 572808311 /nfs/dbraw/zinc/80/83/11/572808311.db2.gz TUBARDMRBXLYPR-UHFFFAOYSA-N 0 0 172.253 0.189 10 0 ACAERN CCc1nnc(COC(C)=O)o1 308138076 572808764 /nfs/dbraw/zinc/80/87/64/572808764.db2.gz FOTDNTVIKOFIIO-UHFFFAOYSA-N 0 0 170.168 0.695 10 0 ACAERN COC(=O)/C=C/N1CC[C@H](C)[C@H]1CO 299912314 572808341 /nfs/dbraw/zinc/80/83/41/572808341.db2.gz PHBPSLCYTQKESH-HNEWHRDISA-N 0 0 199.250 0.376 10 0 ACAERN NC(=S)NCCCOCC1CC1 236231238 572808345 /nfs/dbraw/zinc/80/83/45/572808345.db2.gz QNQIUJKSDUZFHU-UHFFFAOYSA-N 0 0 188.296 0.636 10 0 ACAERN C/C=C\C(=O)NC1CC(OC)C1 307943023 572808349 /nfs/dbraw/zinc/80/83/49/572808349.db2.gz QWRPJFKDZUGACJ-ARJAWSKDSA-N 0 0 169.224 0.856 10 0 ACAERN Cc1cc(COC(=O)CO)no1 308137337 572808375 /nfs/dbraw/zinc/80/83/75/572808375.db2.gz FCHYLWWXGFCXNI-UHFFFAOYSA-N 0 0 171.152 0.019 10 0 ACAERN CC(=O)[C@H](C)OC(=O)COC(C)C 308137371 572808406 /nfs/dbraw/zinc/80/84/06/572808406.db2.gz GCYIYGYOPDEAJJ-QMMMGPOBSA-N 0 0 188.223 0.932 10 0 ACAERN COC(=O)[C@H](OC(C)=O)C1CC1 308137537 572808415 /nfs/dbraw/zinc/80/84/15/572808415.db2.gz FFUGKRJDMYMFDW-SSDOTTSWSA-N 0 0 172.180 0.501 10 0 ACAERN COC(=O)NCC[C@@H](O)C(C)C 308137944 572808421 /nfs/dbraw/zinc/80/84/21/572808421.db2.gz FKDVGWWDFAPZPK-SSDOTTSWSA-N 0 0 175.228 0.749 10 0 ACAERN CCOC[C@@H](C)OC(=O)[C@@H](C)O 308137314 572808456 /nfs/dbraw/zinc/80/84/56/572808456.db2.gz FCBYQJMYOLTSSP-RNFRBKRXSA-N 0 0 176.212 0.335 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OCCC(N)=O 307943735 572808493 /nfs/dbraw/zinc/80/84/93/572808493.db2.gz FXAXVNPARVJOPY-WDSKDSINSA-N 0 0 171.196 0.061 10 0 ACAERN COc1onc(C)c1CNO 75085155 572808517 /nfs/dbraw/zinc/80/85/17/572808517.db2.gz XHJTVKUILMHURA-UHFFFAOYSA-N 0 0 158.157 0.470 10 0 ACAERN CC[N@H+](CCOC)[C@H]1C[C@H]1CO 307943212 572808544 /nfs/dbraw/zinc/80/85/44/572808544.db2.gz FHOMORUZPYSYIW-IUCAKERBSA-N 0 0 173.256 0.336 10 0 ACAERN CCCc1nc(CNOC)no1 307942105 572808582 /nfs/dbraw/zinc/80/85/82/572808582.db2.gz DAPSSCJZAQSUEB-UHFFFAOYSA-N 0 0 171.200 0.673 10 0 ACAERN CC[N@H+](CCOC)[C@@H]1C[C@@H]1CO 307943213 572808585 /nfs/dbraw/zinc/80/85/85/572808585.db2.gz FHOMORUZPYSYIW-RKDXNWHRSA-N 0 0 173.256 0.336 10 0 ACAERN CC/C=C\C(=O)NCC[C@H](C)O 307947635 572808631 /nfs/dbraw/zinc/80/86/31/572808631.db2.gz LINFTUOQBQAGGB-LGYSABEFSA-N 0 0 171.240 0.840 10 0 ACAERN CCONC(=O)[C@H](C)C[S@@](C)=O 307942363 572808657 /nfs/dbraw/zinc/80/86/57/572808657.db2.gz ZXKPLWZWKNNASS-SREIQFSDSA-N 0 0 193.268 0.069 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)OCCC(N)=O 307943733 572808700 /nfs/dbraw/zinc/80/87/00/572808700.db2.gz FXAXVNPARVJOPY-PHDIDXHHSA-N 0 0 171.196 0.061 10 0 ACAERN C[C@H](CO)NC(=O)C[C@@H]1C[C@H]1C 307942083 572808718 /nfs/dbraw/zinc/80/87/18/572808718.db2.gz CZSLRILBRMVRNN-PRJMDXOYSA-N 0 0 171.240 0.530 10 0 ACAERN COc1ncc(C)c(CC(C)=O)n1 75085840 572808739 /nfs/dbraw/zinc/80/87/39/572808739.db2.gz BUGWCUDRDSSGKP-UHFFFAOYSA-N 0 0 180.207 0.925 10 0 ACAERN CC(C)/C=C\C(=O)N1CC[C@@H](O)C1 308137814 572808792 /nfs/dbraw/zinc/80/87/92/572808792.db2.gz GNCZQAFFVDUACV-ZBJFTSOASA-N 0 0 183.251 0.792 10 0 ACAERN COc1cc(C(=O)[C@H](C)N)ncn1 75085879 572808801 /nfs/dbraw/zinc/80/88/01/572808801.db2.gz GWKCHBBUPDQZAM-YFKPBYRVSA-N 0 0 181.195 0.015 10 0 ACAERN COCCC(=O)OC[C@H](C)CO 308137387 572808810 /nfs/dbraw/zinc/80/88/10/572808810.db2.gz FDGVXWXPXIPWFY-SSDOTTSWSA-N 0 0 176.212 0.195 10 0 ACAERN CONCc1nc(C)[nH]c(=O)c1C 75086120 572808816 /nfs/dbraw/zinc/80/88/16/572808816.db2.gz ZYFQVVIDGODZQH-UHFFFAOYSA-N 0 0 183.211 0.038 10 0 ACAERN C[C@@H]([C@@H]1CCCO1)[N@H+](C)CCO 307942499 572808817 /nfs/dbraw/zinc/80/88/17/572808817.db2.gz DDADRLGCUDQGIG-IUCAKERBSA-N 0 0 173.256 0.478 10 0 ACAERN COc1ccc(CNO)nc1 75085081 572808831 /nfs/dbraw/zinc/80/88/31/572808831.db2.gz ZOJWQDOHUUZBBI-UHFFFAOYSA-N 0 0 154.169 0.569 10 0 ACAERN CC[C@@H](C)[N@H+](CC(N)=O)C(C)C 307942896 572808936 /nfs/dbraw/zinc/80/89/36/572808936.db2.gz DTEQSTLHXWLTTC-MRVPVSSYSA-N 0 0 172.272 0.981 10 0 ACAERN CN(C)[C@H](C(N)=O)c1cccs1 49805918 572808941 /nfs/dbraw/zinc/80/89/41/572808941.db2.gz XHIMAJJSXCSPQR-ZETCQYMHSA-N 0 0 184.264 0.836 10 0 ACAERN CCC[C@H](O)C(O)[C@@H](O)CCC 307942473 572808961 /nfs/dbraw/zinc/80/89/61/572808961.db2.gz DBFIBNIUTQUNGK-YUMQZZPRSA-N 0 0 176.256 0.669 10 0 ACAERN CC/C=C/C(=O)NCC[S@@](C)=O 307943741 572808982 /nfs/dbraw/zinc/80/89/82/572808982.db2.gz FXCLAANDXPEEGV-ZYOFXKKJSA-N 0 0 189.280 0.447 10 0 ACAERN C/C=C(\C)C(=O)NCC[C@@H](C)O 307943705 572808996 /nfs/dbraw/zinc/80/89/96/572808996.db2.gz FVQNENWNVZSSEJ-RXLGXGPVSA-N 0 0 171.240 0.840 10 0 ACAERN COCCC(=O)OC[C@@H](C)CO 308137390 572809015 /nfs/dbraw/zinc/80/90/15/572809015.db2.gz FDGVXWXPXIPWFY-ZETCQYMHSA-N 0 0 176.212 0.195 10 0 ACAERN C[C@H](OCC1CC1)C(=O)N1CC1 307942653 572809023 /nfs/dbraw/zinc/80/90/23/572809023.db2.gz DKFJAADPYHJBPN-ZETCQYMHSA-N 0 0 169.224 0.644 10 0 ACAERN CN1C(=O)N[C@@H](c2ccccn2)C1=O 49806636 572809026 /nfs/dbraw/zinc/80/90/26/572809026.db2.gz LLSBPKBPOXSROB-ZETCQYMHSA-N 0 0 191.190 0.304 10 0 ACAERN CN1C(=O)NC(=O)[C@@H]1c1ccco1 49805602 572809130 /nfs/dbraw/zinc/80/91/30/572809130.db2.gz BKIIYBGVEQTLFT-LURJTMIESA-N 0 0 180.163 0.502 10 0 ACAERN ONC[C@@H](O)c1cccc(O)c1 49804939 572809162 /nfs/dbraw/zinc/80/91/62/572809162.db2.gz RAVWXKHWGJVXSS-MRVPVSSYSA-N 0 0 169.180 0.404 10 0 ACAERN C[C@H](CO)NC(=O)C[C@H]1C[C@H]1C 307942082 572809165 /nfs/dbraw/zinc/80/91/65/572809165.db2.gz CZSLRILBRMVRNN-BWZBUEFSSA-N 0 0 171.240 0.530 10 0 ACAERN O[C@@H](Cc1cncs1)[C@H](O)C1CC1 236526237 572809201 /nfs/dbraw/zinc/80/92/01/572809201.db2.gz IMJFWTZHQNZEQP-DTWKUNHWSA-N 0 0 199.275 0.817 10 0 ACAERN ONC[C@@H](O)c1ccc(F)cc1 49805004 572809219 /nfs/dbraw/zinc/80/92/19/572809219.db2.gz RSOPPTZUCXVFBB-MRVPVSSYSA-N 0 0 171.171 0.838 10 0 ACAERN COC(=O)[C@@H](OC(C)=O)C1CC1 308137541 572809254 /nfs/dbraw/zinc/80/92/54/572809254.db2.gz FFUGKRJDMYMFDW-ZETCQYMHSA-N 0 0 172.180 0.501 10 0 ACAERN CN1C(=O)N[C@H](c2ccncc2)C1=O 49806645 572809307 /nfs/dbraw/zinc/80/93/07/572809307.db2.gz AZWDBMZKOIBWRY-SSDOTTSWSA-N 0 0 191.190 0.304 10 0 ACAERN C[C@@H](CF)NC(=O)CN1CCC1 307942748 572809325 /nfs/dbraw/zinc/80/93/25/572809325.db2.gz DLPXEJIMRUWZCM-ZETCQYMHSA-N 0 0 174.219 0.166 10 0 ACAERN COc1ncc(C)c(C(C)=O)n1 75085270 572809331 /nfs/dbraw/zinc/80/93/31/572809331.db2.gz ORWZOWQOHFSYHD-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN O=C([O-])C[C@@H](O)C[NH2+][C@H]1CC=CCC1 236526120 572809342 /nfs/dbraw/zinc/80/93/42/572809342.db2.gz FVAYSFDQIQEROY-DTWKUNHWSA-N 0 0 199.250 0.520 10 0 ACAERN CNC(=O)c1sc(CN)nc1C 49805987 572809374 /nfs/dbraw/zinc/80/93/74/572809374.db2.gz KUZIMQFAKHWOMT-UHFFFAOYSA-N 0 0 185.252 0.270 10 0 ACAERN CONCc1ncc2n1CCOC2 75086127 572809401 /nfs/dbraw/zinc/80/94/01/572809401.db2.gz NSIAEBWWJUVWFA-UHFFFAOYSA-N 0 0 183.211 0.064 10 0 ACAERN CCOC[C@H](C)OC(=O)[C@@H](C)O 308137310 572809428 /nfs/dbraw/zinc/80/94/28/572809428.db2.gz FCBYQJMYOLTSSP-NKWVEPMBSA-N 0 0 176.212 0.335 10 0 ACAERN CC(=O)OC1(C(=O)NC(C)C)CC1 308138330 572809484 /nfs/dbraw/zinc/80/94/84/572809484.db2.gz GSOZNGVBVCCNHU-UHFFFAOYSA-N 0 0 185.223 0.607 10 0 ACAERN CCC[C@H](O)[C@@H](O)[C@H](O)CCC 307942250 572809490 /nfs/dbraw/zinc/80/94/90/572809490.db2.gz DBFIBNIUTQUNGK-BRPSZJMVSA-N 0 0 176.256 0.669 10 0 ACAERN COc1cc(C(=O)[C@@H](C)N)ncn1 75085882 572809493 /nfs/dbraw/zinc/80/94/93/572809493.db2.gz GWKCHBBUPDQZAM-RXMQYKEDSA-N 0 0 181.195 0.015 10 0 ACAERN ONC[C@H](O)c1ccc(F)cc1 49805005 572809497 /nfs/dbraw/zinc/80/94/97/572809497.db2.gz RSOPPTZUCXVFBB-QMMMGPOBSA-N 0 0 171.171 0.838 10 0 ACAERN CN(C)[C@H](C(N)=O)c1ccccn1 49805537 572809516 /nfs/dbraw/zinc/80/95/16/572809516.db2.gz FPIWZLWCYQEQBV-QMMMGPOBSA-N 0 0 179.223 0.170 10 0 ACAERN C[C@@H](O)CN[C@H](C)c1ccon1 307942839 572809546 /nfs/dbraw/zinc/80/95/46/572809546.db2.gz DPNMKIHHMVBMLY-RNFRBKRXSA-N 0 0 170.212 0.706 10 0 ACAERN OC[C@H](O)CNc1ccccc1F 49805951 572809563 /nfs/dbraw/zinc/80/95/63/572809563.db2.gz NYJXJIOCWWKBRS-SSDOTTSWSA-N 0 0 185.198 0.591 10 0 ACAERN CONCc1cnc(C)nc1OC 75086129 572809573 /nfs/dbraw/zinc/80/95/73/572809573.db2.gz IDFNGTCXPSZIDN-UHFFFAOYSA-N 0 0 183.211 0.445 10 0 ACAERN CC/C=C\C(=O)NCC[S@@](C)=O 307943739 572809587 /nfs/dbraw/zinc/80/95/87/572809587.db2.gz FXCLAANDXPEEGV-QMAVJUDZSA-N 0 0 189.280 0.447 10 0 ACAERN COC[C@@H]1CCN(c2nnc(N)o2)C1 234854358 572809613 /nfs/dbraw/zinc/80/96/13/572809613.db2.gz XLTAVJPJGKPAEF-ZCFIWIBFSA-N 0 0 198.226 0.125 10 0 ACAERN CC(C)COC(=O)[C@H]1CNC(=O)C1 308137709 572809619 /nfs/dbraw/zinc/80/96/19/572809619.db2.gz GJYJQYWDSCNGOB-SSDOTTSWSA-N 0 0 185.223 0.322 10 0 ACAERN ONC[C@H](O)c1cccc(O)c1 49804940 572809628 /nfs/dbraw/zinc/80/96/28/572809628.db2.gz RAVWXKHWGJVXSS-QMMMGPOBSA-N 0 0 169.180 0.404 10 0 ACAERN CC/C=C\C(=O)N1CC[C@H](O)C1 307943737 572809668 /nfs/dbraw/zinc/80/96/68/572809668.db2.gz FXAYBZBPYKDSNZ-VEMNSZJBSA-N 0 0 169.224 0.546 10 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178.235 0.755 10 0 ACAERN CCCC[C@H](O)[C@H]1CN(C)CCO1 85793588 572814314 /nfs/dbraw/zinc/81/43/14/572814314.db2.gz VHILWTDEXCFFDN-VHSXEESVSA-N 0 0 187.283 0.868 10 0 ACAERN CCn1cc(CC(=O)CN(C)C)cn1 85792952 572814339 /nfs/dbraw/zinc/81/43/39/572814339.db2.gz AVVPYJIUVFOPJQ-UHFFFAOYSA-N 0 0 195.266 0.576 10 0 ACAERN CCCOC(=O)NCCOC(N)=O 308134568 572814355 /nfs/dbraw/zinc/81/43/55/572814355.db2.gz HLHCRYWVJIGSIS-UHFFFAOYSA-N 0 0 190.199 0.218 10 0 ACAERN COCOC[C@@H]1CC=C[C@@H](O)C1 308133992 572814374 /nfs/dbraw/zinc/81/43/74/572814374.db2.gz YZBRWQDRNYOFQR-RKDXNWHRSA-N 0 0 172.224 0.934 10 0 ACAERN CC[C@H](N)c1nc(CN(C)C)no1 85791900 572814383 /nfs/dbraw/zinc/81/43/83/572814383.db2.gz XRDOLPYHFBBVBZ-LURJTMIESA-N 0 0 184.243 0.541 10 0 ACAERN CC(C)COC(=O)CC(=O)N(C)C 308134814 572814527 /nfs/dbraw/zinc/81/45/27/572814527.db2.gz DMXUNMZKHURHEC-UHFFFAOYSA-N 0 0 187.239 0.664 10 0 ACAERN CN(C)[C@H](C(N)=O)c1cccc(O)c1 49811328 572814563 /nfs/dbraw/zinc/81/45/63/572814563.db2.gz 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/nfs/dbraw/zinc/81/47/25/572814725.db2.gz ZIDXMLLJHMHGFD-ZDUSSCGKSA-N 0 0 195.243 0.699 10 0 ACAERN Cc1ccc([C@@H]2NC(=O)C[C@H]2[NH3+])s1 75123173 572814814 /nfs/dbraw/zinc/81/48/14/572814814.db2.gz QTEMMYMQDFEMMR-HZGVNTEJSA-N 0 0 196.275 0.945 10 0 ACAERN CNC(=O)C(=O)c1cc(F)ccc1F 49811939 572814816 /nfs/dbraw/zinc/81/48/16/572814816.db2.gz DTWPWXPUYDLKSB-UHFFFAOYSA-N 0 0 199.156 0.894 10 0 ACAERN Cn1cc(N)c(CN2CCOCC2)c1 75122617 572816605 /nfs/dbraw/zinc/81/66/05/572816605.db2.gz AYSGNAJSWARAEY-UHFFFAOYSA-N 0 0 195.266 0.440 10 0 ACAERN CCCNCc1nc(CN(C)C)no1 85791874 572814900 /nfs/dbraw/zinc/81/49/00/572814900.db2.gz GVYMJVPLTURKSH-UHFFFAOYSA-N 0 0 198.270 0.631 10 0 ACAERN CN(C)CC(=O)Cc1ccnc(N)c1 85792955 572814942 /nfs/dbraw/zinc/81/49/42/572814942.db2.gz UMJZTXILOPCAJD-UHFFFAOYSA-N 0 0 193.250 0.337 10 0 ACAERN CC/C=C\C(=O)NC1(CO)CC1 307946316 572814971 /nfs/dbraw/zinc/81/49/71/572814971.db2.gz JMYZGFIPGYYPOW-ARJAWSKDSA-N 0 0 169.224 0.594 10 0 ACAERN CN(C)Cc1noc(CNC2CC2)n1 85791741 572814997 /nfs/dbraw/zinc/81/49/97/572814997.db2.gz YHFIBIABCGUMDU-UHFFFAOYSA-N 0 0 196.254 0.383 10 0 ACAERN Cc1c(C[C@@H]([NH3+])C(=O)[O-])cn(C)c1C 75123074 572815013 /nfs/dbraw/zinc/81/50/13/572815013.db2.gz OYMAMELYQIJIBK-SECBINFHSA-N 0 0 196.250 0.596 10 0 ACAERN CN1CCO[C@H]([C@H](O)CCC2CC2)C1 85793938 572815031 /nfs/dbraw/zinc/81/50/31/572815031.db2.gz QCSYBZDGDQTIAB-MNOVXSKESA-N 0 0 199.294 0.868 10 0 ACAERN CC[C@H](F)COC(=O)C1COC1 307946167 572815048 /nfs/dbraw/zinc/81/50/48/572815048.db2.gz JKOPKRASILCHLP-ZETCQYMHSA-N 0 0 176.187 0.924 10 0 ACAERN COC[C@@H](N)c1cc(N)c(C)c[nH+]1 713760283 572815055 /nfs/dbraw/zinc/81/50/55/572815055.db2.gz NHTJOAAOPONKAF-MRVPVSSYSA-N 0 0 181.239 0.618 10 0 ACAERN C[C@@]1(C(=O)OCCO)CCCO1 307945840 572815075 /nfs/dbraw/zinc/81/50/75/572815075.db2.gz IWBPTUQRDPQBCX-QMMMGPOBSA-N 0 0 174.196 0.091 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])[C@@H](O)c1ccccc1 238555387 572815156 /nfs/dbraw/zinc/81/51/56/572815156.db2.gz NFBPTJCSTOVCLO-IUCAKERBSA-N 0 0 195.218 0.380 10 0 ACAERN C[C@H](OC(=O)C1=CCC1)C(N)=O 307946790 572815221 /nfs/dbraw/zinc/81/52/21/572815221.db2.gz KDLUBVDRDXVQQI-YFKPBYRVSA-N 0 0 169.180 0.124 10 0 ACAERN C/C=C/CN(C)CC(=O)N(C)C 307945485 572815249 /nfs/dbraw/zinc/81/52/49/572815249.db2.gz INRJNUYWABPYAM-AATRIKPKSA-N 0 0 170.256 0.583 10 0 ACAERN CCCC[C@@H](O)[C@H]1CN(C)CCO1 85793591 572815270 /nfs/dbraw/zinc/81/52/70/572815270.db2.gz VHILWTDEXCFFDN-NXEZZACHSA-N 0 0 187.283 0.868 10 0 ACAERN C[C@@H](OC(=O)C1=CCC1)C(N)=O 307946789 572815287 /nfs/dbraw/zinc/81/52/87/572815287.db2.gz KDLUBVDRDXVQQI-RXMQYKEDSA-N 0 0 169.180 0.124 10 0 ACAERN CC[C@@](C)(CO)CNC(=O)OC 307946582 572815291 /nfs/dbraw/zinc/81/52/91/572815291.db2.gz JXLMTNFWZWTQBH-MRVPVSSYSA-N 0 0 175.228 0.751 10 0 ACAERN CC[C@@H](N)c1nc(CN(C)C)no1 85791902 572815294 /nfs/dbraw/zinc/81/52/94/572815294.db2.gz XRDOLPYHFBBVBZ-ZCFIWIBFSA-N 0 0 184.243 0.541 10 0 ACAERN CCCN(C)C(=O)N[C@@H](C)CO 307945970 572815299 /nfs/dbraw/zinc/81/52/99/572815299.db2.gz JBJRWIZWGAISKB-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN Cc1noc(C)c1CC[NH2+]C1COC1 75122953 572815308 /nfs/dbraw/zinc/81/53/08/572815308.db2.gz HLTRBABZHQQAOG-UHFFFAOYSA-N 0 0 196.250 0.822 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)CC[S@](C)=O 307946016 572815345 /nfs/dbraw/zinc/81/53/45/572815345.db2.gz JCRSAWLUJWJYDH-LTMDPNIMSA-N 0 0 189.280 0.280 10 0 ACAERN CCOC(=O)CC(=O)C(C)(C)O 307946455 572815372 /nfs/dbraw/zinc/81/53/72/572815372.db2.gz JZYCDEZFRRUPJS-WAYWQWQTSA-N 0 0 174.196 0.762 10 0 ACAERN C[C@H]1CCc2cc(CO)c(=O)[nH]c2C1 49807163 572815375 /nfs/dbraw/zinc/81/53/75/572815375.db2.gz GQLMQJOUIZRFCR-ZETCQYMHSA-N 0 0 193.246 0.992 10 0 ACAERN CN[C@@H](C)c1nc(CN(C)C)no1 85791917 572815380 /nfs/dbraw/zinc/81/53/80/572815380.db2.gz HWLFEBKJBMZIQD-LURJTMIESA-N 0 0 184.243 0.412 10 0 ACAERN Cc1ccc([C@H]2NC(=O)C[C@H]2[NH3+])s1 75123171 572815381 /nfs/dbraw/zinc/81/53/81/572815381.db2.gz QTEMMYMQDFEMMR-MUWHJKNJSA-N 0 0 196.275 0.945 10 0 ACAERN CC[N@H+]([C@@H](C)CO)[C@@H](C)CC(=O)[O-] 308134154 572815390 /nfs/dbraw/zinc/81/53/90/572815390.db2.gz HBWMYCOPLHVPPZ-YUMQZZPRSA-N 0 0 189.255 0.552 10 0 ACAERN CN[C@H](C)c1nc(CN(C)C)no1 85791920 572815396 /nfs/dbraw/zinc/81/53/96/572815396.db2.gz HWLFEBKJBMZIQD-ZCFIWIBFSA-N 0 0 184.243 0.412 10 0 ACAERN CC(C)[C@@H](O)C(=O)NC(C)(C)CF 308134072 572815412 /nfs/dbraw/zinc/81/54/12/572815412.db2.gz CZWMFFAXUZLVQA-SSDOTTSWSA-N 0 0 191.246 0.868 10 0 ACAERN COC[C@H](N)c1cc(N)c(C)c[nH+]1 713760285 572815441 /nfs/dbraw/zinc/81/54/41/572815441.db2.gz NHTJOAAOPONKAF-QMMMGPOBSA-N 0 0 181.239 0.618 10 0 ACAERN CN1CC(=O)Nc2cc(C=O)sc21 75122940 572815472 /nfs/dbraw/zinc/81/54/72/572815472.db2.gz ZHJXMLLZGDYMBC-UHFFFAOYSA-N 0 0 196.231 0.949 10 0 ACAERN C=CC(=O)NC[C@H](O)C(F)(F)F 236527131 572815502 /nfs/dbraw/zinc/81/55/02/572815502.db2.gz DVQOSNWBGWGRGJ-BYPYZUCNSA-N 0 0 183.129 0.212 10 0 ACAERN CC[N@@H+]([C@@H](C)CC(=O)[O-])[C@H](C)CO 308134150 572815630 /nfs/dbraw/zinc/81/56/30/572815630.db2.gz HBWMYCOPLHVPPZ-JGVFFNPUSA-N 0 0 189.255 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/nfs/dbraw/zinc/81/60/90/572816090.db2.gz ZEJUQJJTAVQLSS-SSDOTTSWSA-N 0 0 190.312 0.487 10 0 ACAERN CN(C)Cc1cc(C(=O)CN)cn1C 75122635 572816137 /nfs/dbraw/zinc/81/61/37/572816137.db2.gz ABQOGHCGIDLGDH-UHFFFAOYSA-N 0 0 195.266 0.228 10 0 ACAERN CC[C@H](CCOC)OC(=O)CO 307945459 572816159 /nfs/dbraw/zinc/81/61/59/572816159.db2.gz ILQWMFPIBILTSA-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN Cc1nc(C[C@H]2C[NH2+]CC2=O)cs1 75123137 572816183 /nfs/dbraw/zinc/81/61/83/572816183.db2.gz UEDQYIPBPPXJKW-ZETCQYMHSA-N 0 0 196.275 0.783 10 0 ACAERN CC[C@@H](C)NC(=O)c1nonc1N 49834359 572816204 /nfs/dbraw/zinc/81/62/04/572816204.db2.gz OBPMOIBMJXNKHR-SCSAIBSYSA-N 0 0 184.199 0.180 10 0 ACAERN Cc1ccc([C@@H]2CNC(=O)[C@@H]2[NH3+])s1 75123184 572816250 /nfs/dbraw/zinc/81/62/50/572816250.db2.gz UISWHGOXJSIHBX-POYBYMJQSA-N 0 0 196.275 0.597 10 0 ACAERN CC[C@@H](C)ONC(=O)NCCO 307945782 572816359 /nfs/dbraw/zinc/81/63/59/572816359.db2.gz ISGMNRAXIOEFJO-ZCFIWIBFSA-N 0 0 176.216 0.008 10 0 ACAERN Cc1ccc([C@H]2CNC(=O)[C@@H]2[NH3+])s1 75123186 572816300 /nfs/dbraw/zinc/81/63/00/572816300.db2.gz UISWHGOXJSIHBX-HTRCEHHLSA-N 0 0 196.275 0.597 10 0 ACAERN Cc1nc(C[C@@H]2C[NH2+]CC2=O)cs1 75123134 572816310 /nfs/dbraw/zinc/81/63/10/572816310.db2.gz UEDQYIPBPPXJKW-SSDOTTSWSA-N 0 0 196.275 0.783 10 0 ACAERN CC[C@H](C)S(=O)(=O)N[C@@H](C)CO 307945801 572816353 /nfs/dbraw/zinc/81/63/53/572816353.db2.gz IUDQMNHTKPIURN-BQBZGAKWSA-N 0 0 195.284 0.085 10 0 ACAERN COCOC[C@@H]1CC=C[C@H](O)C1 308133989 572816365 /nfs/dbraw/zinc/81/63/65/572816365.db2.gz YZBRWQDRNYOFQR-BDAKNGLRSA-N 0 0 172.224 0.934 10 0 ACAERN CC[C@H](C)NC(=O)c1nonc1N 49834361 572816367 /nfs/dbraw/zinc/81/63/67/572816367.db2.gz OBPMOIBMJXNKHR-BYPYZUCNSA-N 0 0 184.199 0.180 10 0 ACAERN COCOC[C@H]1CC=C[C@H](O)C1 308133991 572816368 /nfs/dbraw/zinc/81/63/68/572816368.db2.gz YZBRWQDRNYOFQR-IUCAKERBSA-N 0 0 172.224 0.934 10 0 ACAERN CCC(C)(C)[NH2+]C[C@@H](O)C(=O)[O-] 308135198 572817694 /nfs/dbraw/zinc/81/76/94/572817694.db2.gz ZLTGDFVSPUCGOV-ZCFIWIBFSA-N 0 0 175.228 0.210 10 0 ACAERN Cn1c(CC[NH+](C)C)ccc1C(=O)[O-] 75123060 572816399 /nfs/dbraw/zinc/81/63/99/572816399.db2.gz JZHALYNWHFDTDD-UHFFFAOYSA-N 0 0 196.250 0.827 10 0 ACAERN CC(C)NC(=S)NC[C@H](C)CO 308134077 572816436 /nfs/dbraw/zinc/81/64/36/572816436.db2.gz ZEJUQJJTAVQLSS-ZETCQYMHSA-N 0 0 190.312 0.487 10 0 ACAERN CC(=O)NC(C)(C)C(=O)OC1CC1 308134456 572816469 /nfs/dbraw/zinc/81/64/69/572816469.db2.gz DITWHRHTEAZWMF-UHFFFAOYSA-N 0 0 185.223 0.607 10 0 ACAERN CC[N@H+]([C@H](C)CO)[C@H](C)CC(=O)[O-] 308134148 572816476 /nfs/dbraw/zinc/81/64/76/572816476.db2.gz HBWMYCOPLHVPPZ-HTQZYQBOSA-N 0 0 189.255 0.552 10 0 ACAERN Cc1ccc([C@H]2NC(=O)C[C@@H]2[NH3+])s1 75123176 572816480 /nfs/dbraw/zinc/81/64/80/572816480.db2.gz QTEMMYMQDFEMMR-RCOVLWMOSA-N 0 0 196.275 0.945 10 0 ACAERN CC[C@@H](CCOC)OC(=O)CO 307945460 572816504 /nfs/dbraw/zinc/81/65/04/572816504.db2.gz ILQWMFPIBILTSA-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN CC[C@@H](O)Cn1cnc(C2CC2)n1 308133934 572816568 /nfs/dbraw/zinc/81/65/68/572816568.db2.gz GYBULMXGCQOSBT-MRVPVSSYSA-N 0 0 181.239 0.926 10 0 ACAERN C/C=C\CN(C)CC(=O)N(C)C 307945486 572816573 /nfs/dbraw/zinc/81/65/73/572816573.db2.gz INRJNUYWABPYAM-WAYWQWQTSA-N 0 0 170.256 0.583 10 0 ACAERN CC(C)(CCO)C[C@@H]1CNC(=O)C1 308134303 572817014 /nfs/dbraw/zinc/81/70/14/572817014.db2.gz MQTGYZIBBZQZKY-MRVPVSSYSA-N 0 0 185.267 0.921 10 0 ACAERN CC(C)(CCO)C[C@H]1CNC(=O)C1 308134304 572816616 /nfs/dbraw/zinc/81/66/16/572816616.db2.gz MQTGYZIBBZQZKY-QMMMGPOBSA-N 0 0 185.267 0.921 10 0 ACAERN CC(C)CN(C)C(=O)[C@H]1CCO1 307946785 572817016 /nfs/dbraw/zinc/81/70/16/572817016.db2.gz KDKLTEDDAGGDAS-MRVPVSSYSA-N 0 0 171.240 0.890 10 0 ACAERN O=C([O-])C[C@H]1C[NH+]2CCC(CC2)C1=O 75123705 572816627 /nfs/dbraw/zinc/81/66/27/572816627.db2.gz BZPWDIILEQQLQG-QMMMGPOBSA-N 0 0 197.234 0.372 10 0 ACAERN CCC(=O)Cn1nnnc1CC 307946162 572816649 /nfs/dbraw/zinc/81/66/49/572816649.db2.gz JKIGDLPDPLIEGD-UHFFFAOYSA-N 0 0 168.200 0.215 10 0 ACAERN O=C([O-])C[C@@H]1C[NH+]2CCC(CC2)C1=O 75123700 572816750 /nfs/dbraw/zinc/81/67/50/572816750.db2.gz BZPWDIILEQQLQG-MRVPVSSYSA-N 0 0 197.234 0.372 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CC[S@@](C)=O 307946018 572816757 /nfs/dbraw/zinc/81/67/57/572816757.db2.gz JCRSAWLUJWJYDH-NQYJQULFSA-N 0 0 189.280 0.280 10 0 ACAERN Cn1ccc(CC[N@H+](C)CC(=O)[O-])c1 75123065 572816763 /nfs/dbraw/zinc/81/67/63/572816763.db2.gz LVQKMVFLYNGYHF-UHFFFAOYSA-N 0 0 196.250 0.584 10 0 ACAERN C[C@@H]1CCN(C(=O)C(F)F)C[C@@H]1O 235262355 572816769 /nfs/dbraw/zinc/81/67/69/572816769.db2.gz FPSDFPYTXCFCMH-RITPCOANSA-N 0 0 193.193 0.481 10 0 ACAERN O=Cc1cncc2c1CC[S@](=O)C2 75122315 572816785 /nfs/dbraw/zinc/81/67/85/572816785.db2.gz ZIDXMLLJHMHGFD-CYBMUJFWSA-N 0 0 195.243 0.699 10 0 ACAERN CC[C@@H](F)COC(=O)C1COC1 307946166 572816792 /nfs/dbraw/zinc/81/67/92/572816792.db2.gz JKOPKRASILCHLP-SSDOTTSWSA-N 0 0 176.187 0.924 10 0 ACAERN Cn1cc(N)cc1CN1CCOCC1 75122591 572816842 /nfs/dbraw/zinc/81/68/42/572816842.db2.gz RNJJFPZBAHXTBD-UHFFFAOYSA-N 0 0 195.266 0.440 10 0 ACAERN CCCN(C)C(=O)N[C@H](C)CO 307945969 572816890 /nfs/dbraw/zinc/81/68/90/572816890.db2.gz JBJRWIZWGAISKB-SSDOTTSWSA-N 0 0 174.244 0.419 10 0 ACAERN Cc1n[nH]c(C)c1N1CCC(O)CC1 75122448 572817103 /nfs/dbraw/zinc/81/71/03/572817103.db2.gz NGIBKJPUSUBZQC-UHFFFAOYSA-N 0 0 195.266 0.988 10 0 ACAERN CC(C)CN(C)C(=O)[C@@H]1CCO1 307946786 572816899 /nfs/dbraw/zinc/81/68/99/572816899.db2.gz KDKLTEDDAGGDAS-QMMMGPOBSA-N 0 0 171.240 0.890 10 0 ACAERN Cc1ccc([C@@H]2NC(=O)C[C@@H]2[NH3+])s1 75123177 572816900 /nfs/dbraw/zinc/81/69/00/572816900.db2.gz QTEMMYMQDFEMMR-IMTBSYHQSA-N 0 0 196.275 0.945 10 0 ACAERN C[C@@H](Sc1nccc(=O)[n-]1)C(N)=[NH2+] 49832649 572816944 /nfs/dbraw/zinc/81/69/44/572816944.db2.gz KIHMICDRNJMZPB-SCSAIBSYSA-N 0 0 198.251 0.599 10 0 ACAERN Cn1ccc(CC[NH+](C)C)c1C(=O)[O-] 75123067 572816954 /nfs/dbraw/zinc/81/69/54/572816954.db2.gz IIIPTLFSPSJXRL-UHFFFAOYSA-N 0 0 196.250 0.827 10 0 ACAERN O=Cc1cncc2c1C[S@](=O)CC2 75122312 572816990 /nfs/dbraw/zinc/81/69/90/572816990.db2.gz COGQRNAAGZETMX-ZDUSSCGKSA-N 0 0 195.243 0.699 10 0 ACAERN Cc1c(C[C@H]([NH3+])C(=O)[O-])cn(C)c1C 75123071 572817039 /nfs/dbraw/zinc/81/70/39/572817039.db2.gz OYMAMELYQIJIBK-VIFPVBQESA-N 0 0 196.250 0.596 10 0 ACAERN CCc1nc(OC)nc(OC)c1C=O 75122913 572817074 /nfs/dbraw/zinc/81/70/74/572817074.db2.gz CABYYYMZNSBCDT-UHFFFAOYSA-N 0 0 196.206 0.869 10 0 ACAERN O=Cc1ncnc2c1C[S@@](=O)CC2 75122924 572817079 /nfs/dbraw/zinc/81/70/79/572817079.db2.gz DMSCPZWCCXECSY-CYBMUJFWSA-N 0 0 196.231 0.094 10 0 ACAERN COC(=O)C=CNc1cn(C)nc1C 234601362 572817143 /nfs/dbraw/zinc/81/71/43/572817143.db2.gz FFNLTCRBPPZZBT-SNAWJCMRSA-N 0 0 195.222 0.827 10 0 ACAERN C[C@]1(C(=O)OCCO)CCCO1 307945839 572817247 /nfs/dbraw/zinc/81/72/47/572817247.db2.gz IWBPTUQRDPQBCX-MRVPVSSYSA-N 0 0 174.196 0.091 10 0 ACAERN Cn1ccc(C(=O)[O-])c1CC[NH+](C)C 75123069 572817256 /nfs/dbraw/zinc/81/72/56/572817256.db2.gz NCUKZPKWNBJNPI-UHFFFAOYSA-N 0 0 196.250 0.827 10 0 ACAERN CCOC(=O)CC(=O)C(C)(C)O 307946454 572817400 /nfs/dbraw/zinc/81/74/00/572817400.db2.gz JZYCDEZFRRUPJS-AATRIKPKSA-N 0 0 174.196 0.762 10 0 ACAERN COCC(=O)C1(O)CCCCC1 234600606 572817453 /nfs/dbraw/zinc/81/74/53/572817453.db2.gz YAUUEFPWADIVKA-UHFFFAOYSA-N 0 0 172.224 0.897 10 0 ACAERN O[C@H]1CON(CCCC(F)(F)F)C1 308135868 572817769 /nfs/dbraw/zinc/81/77/69/572817769.db2.gz IDEROKIJQHQLSM-ZCFIWIBFSA-N 0 0 199.172 0.937 10 0 ACAERN C[C@H](Sc1nccc(=O)[n-]1)C(N)=[NH2+] 49832648 572817781 /nfs/dbraw/zinc/81/77/81/572817781.db2.gz KIHMICDRNJMZPB-BYPYZUCNSA-N 0 0 198.251 0.599 10 0 ACAERN O=C1C[C@H]2[C@H](CCCS2(=O)=O)C1 75119367 572817784 /nfs/dbraw/zinc/81/77/84/572817784.db2.gz RSZAXUZSDOMBAU-SVRRBLITSA-N 0 0 188.248 0.543 10 0 ACAERN O=S1(=O)CCC[C@@H](CCO)C1 75119225 572817811 /nfs/dbraw/zinc/81/78/11/572817811.db2.gz YIAYMJZXRGGUID-ZETCQYMHSA-N 0 0 178.253 0.194 10 0 ACAERN Cc1nc(N)c2c(n1)C[S@](=O)CC2 75123922 572817819 /nfs/dbraw/zinc/81/78/19/572817819.db2.gz YZNQWMADIYCENJ-ZDUSSCGKSA-N 0 0 197.263 0.172 10 0 ACAERN COCC(COC)O[C@H](C)[C@H](C)O 308135238 572817830 /nfs/dbraw/zinc/81/78/30/572817830.db2.gz HSOZBOAJLPRABR-JGVFFNPUSA-N 0 0 192.255 0.434 10 0 ACAERN O=S1(=O)CC[C@@H](O)C2(CCC2)C1 75119467 572817849 /nfs/dbraw/zinc/81/78/49/572817849.db2.gz PYHSFJDEKPIRMX-SSDOTTSWSA-N 0 0 190.264 0.336 10 0 ACAERN CC(=O)N1CCc2c1cc(C=O)n2C 75120194 572817858 /nfs/dbraw/zinc/81/78/58/572817858.db2.gz FFRFCBQKHIVICW-UHFFFAOYSA-N 0 0 192.218 0.747 10 0 ACAERN C[C@@H](O)C(=O)OC[C@@H]1CCCS1 307947036 572817859 /nfs/dbraw/zinc/81/78/59/572817859.db2.gz KOJUGYMBKYKNKV-RQJHMYQMSA-N 0 0 190.264 0.806 10 0 ACAERN CC(C)[C@H](F)C(=O)N[C@H](C)[C@H](C)O 308135697 572817932 /nfs/dbraw/zinc/81/79/32/572817932.db2.gz FCUHTSCSJRJNDW-CSMHCCOUSA-N 0 0 191.246 0.866 10 0 ACAERN CN1C(=O)NCC12CCCC2 196950454 572817974 /nfs/dbraw/zinc/81/79/74/572817974.db2.gz AJDADPIPXMWKNL-UHFFFAOYSA-N 0 0 154.213 0.954 10 0 ACAERN COCC(COC)O[C@@H](C)[C@H](C)O 308135241 572818021 /nfs/dbraw/zinc/81/80/21/572818021.db2.gz HSOZBOAJLPRABR-YUMQZZPRSA-N 0 0 192.255 0.434 10 0 ACAERN C[C@@H]1CCN(C(=O)C(F)F)C[C@H]1O 235262492 572818027 /nfs/dbraw/zinc/81/80/27/572818027.db2.gz FPSDFPYTXCFCMH-PHDIDXHHSA-N 0 0 193.193 0.481 10 0 ACAERN O=C1CC(=O)Oc2ccccc2CN1 196943712 572818030 /nfs/dbraw/zinc/81/80/30/572818030.db2.gz MJRYFQGIUCIEKK-UHFFFAOYSA-N 0 0 191.186 0.612 10 0 ACAERN COCC(COC)O[C@H](C)[C@@H](C)O 308135237 572818153 /nfs/dbraw/zinc/81/81/53/572818153.db2.gz HSOZBOAJLPRABR-HTQZYQBOSA-N 0 0 192.255 0.434 10 0 ACAERN Cc1nc(N)c2c(n1)CC[S@](=O)C2 75123914 572818160 /nfs/dbraw/zinc/81/81/60/572818160.db2.gz JBFMKVDMJCKYDK-CYBMUJFWSA-N 0 0 197.263 0.172 10 0 ACAERN Cc1[nH]c2c(c1C=O)C[S@](=O)CC2 75123876 572818236 /nfs/dbraw/zinc/81/82/36/572818236.db2.gz KMEUYWKJNMWMTI-ZDUSSCGKSA-N 0 0 197.259 0.940 10 0 ACAERN CC(C)[C@@H](C)NC(=O)c1nonc1N 49834502 572818300 /nfs/dbraw/zinc/81/83/00/572818300.db2.gz NNXBEEQTOBVEEQ-RXMQYKEDSA-N 0 0 198.226 0.426 10 0 ACAERN COc1nc(C=O)ns1 75118842 572818301 /nfs/dbraw/zinc/81/83/01/572818301.db2.gz HAVUKBPNIKEXDB-UHFFFAOYSA-N 0 0 144.155 0.359 10 0 ACAERN CC(=O)CCCOC(=O)[C@H](C)O 308139598 572818333 /nfs/dbraw/zinc/81/83/33/572818333.db2.gz GOROQZZGMBAXDE-ZETCQYMHSA-N 0 0 174.196 0.280 10 0 ACAERN COC(=O)[C@@]1(O)CCS[C@H]1C 234602211 572818345 /nfs/dbraw/zinc/81/83/45/572818345.db2.gz FQBBMQQZWDKCDW-CAHLUQPWSA-N 0 0 176.237 0.416 10 0 ACAERN COCC(=O)c1ccc(C=O)n1C 75119283 572818379 /nfs/dbraw/zinc/81/83/79/572818379.db2.gz GTLFTJHZFOFLIF-UHFFFAOYSA-N 0 0 181.191 0.667 10 0 ACAERN Cc1[nH]c2c(c1C=O)C[S@@](=O)CC2 75123880 572818390 /nfs/dbraw/zinc/81/83/90/572818390.db2.gz KMEUYWKJNMWMTI-CYBMUJFWSA-N 0 0 197.259 0.940 10 0 ACAERN COC(=O)N(C)[C@@H](C)C[S@@](C)=O 308139593 572818396 /nfs/dbraw/zinc/81/83/96/572818396.db2.gz GOMQSUYGCHJSRG-PWCHPLFNSA-N 0 0 193.268 0.452 10 0 ACAERN O=C1O[C@H]2CC[C@H](C2)[C@@H]1O 196940479 572818466 /nfs/dbraw/zinc/81/84/66/572818466.db2.gz AMFBXADPJXUSPB-SRQIZXRXSA-N 0 0 142.154 0.073 10 0 ACAERN O=C1C[C@@H]2CCCS(=O)(=O)[C@@H]2C1 75119377 572818473 /nfs/dbraw/zinc/81/84/73/572818473.db2.gz RSZAXUZSDOMBAU-POYBYMJQSA-N 0 0 188.248 0.543 10 0 ACAERN COc1c(OC(C)(C)C)nc[nH]c1=O 234857952 572818529 /nfs/dbraw/zinc/81/85/29/572818529.db2.gz ZPOFIFYQZWGNIS-UHFFFAOYSA-N 0 0 198.222 0.956 10 0 ACAERN C[C@H](O)C(=O)OC[C@@H]1CCCS1 307947033 572818619 /nfs/dbraw/zinc/81/86/19/572818619.db2.gz KOJUGYMBKYKNKV-BQBZGAKWSA-N 0 0 190.264 0.806 10 0 ACAERN Cn1ncc2cc(C(=O)CN)n(C)c21 75120264 572818801 /nfs/dbraw/zinc/81/88/01/572818801.db2.gz HBWHEGUJCXZVRQ-UHFFFAOYSA-N 0 0 192.222 0.053 10 0 ACAERN CCCC(=O)N(C)[C@H](C)C(N)=O 307946999 572818868 /nfs/dbraw/zinc/81/88/68/572818868.db2.gz KLEUZSQVLJBZNT-ZCFIWIBFSA-N 0 0 172.228 0.119 10 0 ACAERN COc1cnc(C)nc1C=O 75118863 572818898 /nfs/dbraw/zinc/81/88/98/572818898.db2.gz FFBLICRMKRRUKG-UHFFFAOYSA-N 0 0 152.153 0.606 10 0 ACAERN O=S1(=O)CC[C@H](O)C2(CCC2)C1 75119465 572818919 /nfs/dbraw/zinc/81/89/19/572818919.db2.gz PYHSFJDEKPIRMX-ZETCQYMHSA-N 0 0 190.264 0.336 10 0 ACAERN C/C=C\[C@@H](O)CNC(=O)OC 118183155 572818924 /nfs/dbraw/zinc/81/89/24/572818924.db2.gz ILYZMJCHCGULSL-KGJQDRRLSA-N 0 0 159.185 0.279 10 0 ACAERN CCCCCNC(=O)c1nonc1N 49834363 572818999 /nfs/dbraw/zinc/81/89/99/572818999.db2.gz ILPVTFIQAORFOY-UHFFFAOYSA-N 0 0 198.226 0.572 10 0 ACAERN Cn1cc(N)c(S(C)(=O)=O)c1 75119051 572819030 /nfs/dbraw/zinc/81/90/30/572819030.db2.gz ANEVKVSZOFTRQQ-UHFFFAOYSA-N 0 0 174.225 0.011 10 0 ACAERN CCNC(=S)N[C@@H](C)[C@H](C)OC 307946986 572819092 /nfs/dbraw/zinc/81/90/92/572819092.db2.gz KKCYWBGMPIKUOE-BQBZGAKWSA-N 0 0 190.312 0.894 10 0 ACAERN O=C1CC(=O)Nc2ccccc2CN1 196943743 572819096 /nfs/dbraw/zinc/81/90/96/572819096.db2.gz LHPISEPXBFOJJW-UHFFFAOYSA-N 0 0 190.202 0.645 10 0 ACAERN CC[C@H](COC(C)=O)C(=O)OC 307946966 572819109 /nfs/dbraw/zinc/81/91/09/572819109.db2.gz KJBNNLQXGLFBAO-SSDOTTSWSA-N 0 0 174.196 0.749 10 0 ACAERN COc1ncnc(C=O)c1C 75118859 572819144 /nfs/dbraw/zinc/81/91/44/572819144.db2.gz RUPBBCPNHXHIRH-UHFFFAOYSA-N 0 0 152.153 0.606 10 0 ACAERN CN1CC(=O)Nc2cc(CO)ccc21 75120201 572819183 /nfs/dbraw/zinc/81/91/83/572819183.db2.gz NPWGKRVYEHYJON-UHFFFAOYSA-N 0 0 192.218 0.567 10 0 ACAERN O=C1C[C@@H]2CCCS(=O)(=O)[C@H]2C1 75119369 572819188 /nfs/dbraw/zinc/81/91/88/572819188.db2.gz RSZAXUZSDOMBAU-XPUUQOCRSA-N 0 0 188.248 0.543 10 0 ACAERN Cc1nn(C)nc1-c1cc(N)cn1C 75119513 572819324 /nfs/dbraw/zinc/81/93/24/572819324.db2.gz VBLOWXFEZYOMSM-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN COc1ncnc2c(C=O)cn(C)c12 75119481 572819327 /nfs/dbraw/zinc/81/93/27/572819327.db2.gz XHMKPSPAYWXJPB-UHFFFAOYSA-N 0 0 191.190 0.789 10 0 ACAERN CON[C@H](CC(C)C)C(=O)OC 307947806 572820625 /nfs/dbraw/zinc/82/06/25/572820625.db2.gz AATSIOTUJNHEQB-SSDOTTSWSA-N 0 0 175.228 0.725 10 0 ACAERN CC(C)(C)C(=O)OCCCC(N)=O 308135887 572819352 /nfs/dbraw/zinc/81/93/52/572819352.db2.gz FHNBJBPJRJFMJW-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN O=Cc1c[nH]nc1[C@@H]1CC[S@](=O)C1 75124417 572819396 /nfs/dbraw/zinc/81/93/96/572819396.db2.gz KGURXSLAHCGYJY-CAAJLBCPSA-N 0 0 198.247 0.458 10 0 ACAERN COc1ncnc2c(C=O)c[nH]c12 75119107 572819430 /nfs/dbraw/zinc/81/94/30/572819430.db2.gz MZDVTLRZAFMIBR-UHFFFAOYSA-N 0 0 177.163 0.779 10 0 ACAERN CC(C)[C@H](F)C(=O)OC1COC1 308135954 572819450 /nfs/dbraw/zinc/81/94/50/572819450.db2.gz ZSIWYRABBNSXBA-ZETCQYMHSA-N 0 0 176.187 0.923 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)C(F)F 235265510 572819480 /nfs/dbraw/zinc/81/94/80/572819480.db2.gz SERVJZOANJVXMY-SCSAIBSYSA-N 0 0 181.182 0.527 10 0 ACAERN CC(C)[C@H](F)C(=O)N[C@@H](C)[C@H](C)O 308135700 572819507 /nfs/dbraw/zinc/81/95/07/572819507.db2.gz FCUHTSCSJRJNDW-FXQIFTODSA-N 0 0 191.246 0.866 10 0 ACAERN CC(C)OC(=O)[C@@H](C)CNC(N)=O 308135472 572819511 /nfs/dbraw/zinc/81/95/11/572819511.db2.gz FAECXCWDRGHPGV-LURJTMIESA-N 0 0 188.227 0.242 10 0 ACAERN COCC(=O)c1cc(C=O)n(C)c1 75119282 572819535 /nfs/dbraw/zinc/81/95/35/572819535.db2.gz NPFRWSWIEMUQJI-UHFFFAOYSA-N 0 0 181.191 0.667 10 0 ACAERN Cc1nc(N)c2c(n1)CC[S@@](=O)C2 75123920 572819558 /nfs/dbraw/zinc/81/95/58/572819558.db2.gz JBFMKVDMJCKYDK-ZDUSSCGKSA-N 0 0 197.263 0.172 10 0 ACAERN CC(C)COC(=O)CN(C)C(N)=O 308135089 572819585 /nfs/dbraw/zinc/81/95/85/572819585.db2.gz DUAFOBNQZGEDLJ-UHFFFAOYSA-N 0 0 188.227 0.196 10 0 ACAERN O=C1C[C@@H]2CS(=O)(=O)CC[C@H]2C1 75119378 572819608 /nfs/dbraw/zinc/81/96/08/572819608.db2.gz XBTHHTGCCICUQV-NKWVEPMBSA-N 0 0 188.248 0.400 10 0 ACAERN CC(C)(O)C(=O)OCCC1(O)CC1 308135824 572819619 /nfs/dbraw/zinc/81/96/19/572819619.db2.gz FFYKXTZNPJERPC-UHFFFAOYSA-N 0 0 188.223 0.216 10 0 ACAERN O=C1C[C@H]2CCS(=O)(=O)C[C@@H]2C1 75119384 572819647 /nfs/dbraw/zinc/81/96/47/572819647.db2.gz XBTHHTGCCICUQV-RQJHMYQMSA-N 0 0 188.248 0.400 10 0 ACAERN CCOC(=O)[C@H](C)Nn1cccc1 85830344 572821059 /nfs/dbraw/zinc/82/10/59/572821059.db2.gz ZQBBQUHKAIXPBW-QMMMGPOBSA-N 0 0 182.223 0.983 10 0 ACAERN CC(C)OC(=O)[C@H](C)CNC(N)=O 308135473 572819652 /nfs/dbraw/zinc/81/96/52/572819652.db2.gz FAECXCWDRGHPGV-ZCFIWIBFSA-N 0 0 188.227 0.242 10 0 ACAERN COc1ncc2c(n1)c(C=O)cn2C 75119483 572819661 /nfs/dbraw/zinc/81/96/61/572819661.db2.gz RLFUAZTXUYNRPB-UHFFFAOYSA-N 0 0 191.190 0.789 10 0 ACAERN CN(C)C(=O)CCCNn1cccc1 85830390 572821061 /nfs/dbraw/zinc/82/10/61/572821061.db2.gz VUIAASMYQUIXAV-UHFFFAOYSA-N 0 0 195.266 0.900 10 0 ACAERN C[C@@H](O)C(=O)OC[C@H]1CCCS1 307947035 572819684 /nfs/dbraw/zinc/81/96/84/572819684.db2.gz KOJUGYMBKYKNKV-RNFRBKRXSA-N 0 0 190.264 0.806 10 0 ACAERN COC(=O)c1cc(=O)ccn1C 196943714 572819711 /nfs/dbraw/zinc/81/97/11/572819711.db2.gz DYFFQUKWFYTCKF-UHFFFAOYSA-N 0 0 167.164 0.172 10 0 ACAERN COc1nc(C)c(OC)c(C=O)n1 75119303 572819717 /nfs/dbraw/zinc/81/97/17/572819717.db2.gz XNWZYQGSINGDNX-UHFFFAOYSA-N 0 0 182.179 0.615 10 0 ACAERN O=C1C[C@H]2CCS(=O)(=O)C[C@H]2C1 75119383 572819738 /nfs/dbraw/zinc/81/97/38/572819738.db2.gz XBTHHTGCCICUQV-RNFRBKRXSA-N 0 0 188.248 0.400 10 0 ACAERN CC(C)NC(=O)[C@@H](C)Nn1cccc1 85830769 572819742 /nfs/dbraw/zinc/81/97/42/572819742.db2.gz RDDAYAHXDBIPQK-SECBINFHSA-N 0 0 195.266 0.945 10 0 ACAERN COC(=O)Cn1ccc(C(C)=O)c1 85832977 572819751 /nfs/dbraw/zinc/81/97/51/572819751.db2.gz MBKDUMQUBVXTGG-UHFFFAOYSA-N 0 0 181.191 0.864 10 0 ACAERN O=C1C[C@@H]2CCS(=O)(=O)C[C@@H]2C1 75119381 572819778 /nfs/dbraw/zinc/81/97/78/572819778.db2.gz XBTHHTGCCICUQV-BQBZGAKWSA-N 0 0 188.248 0.400 10 0 ACAERN CC(C)(C)NC(=O)CNn1cccc1 85830690 572819786 /nfs/dbraw/zinc/81/97/86/572819786.db2.gz NFJSXWUTPWAVLJ-UHFFFAOYSA-N 0 0 195.266 0.946 10 0 ACAERN Cc1ccc(C)n1NCCC(N)=O 85830969 572819794 /nfs/dbraw/zinc/81/97/94/572819794.db2.gz RGYSHSRXMFCJQD-UHFFFAOYSA-N 0 0 181.239 0.524 10 0 ACAERN O=Cc1cc2n(c1)CCS2(=O)=O 75119336 572819798 /nfs/dbraw/zinc/81/97/98/572819798.db2.gz KYCRABONTYORNI-UHFFFAOYSA-N 0 0 185.204 0.088 10 0 ACAERN CC(=O)c1ccn(C[C@@H](C)C(N)=O)c1 85832781 572819827 /nfs/dbraw/zinc/81/98/27/572819827.db2.gz HKDSFBLOEJZKNE-SSDOTTSWSA-N 0 0 194.234 0.812 10 0 ACAERN CCCCNC(=O)CNn1cccc1 85830310 572819835 /nfs/dbraw/zinc/81/98/35/572819835.db2.gz QHPAPIFDJQGFPV-UHFFFAOYSA-N 0 0 195.266 0.948 10 0 ACAERN CC(C)NC(=O)CNn1cccc1 85830591 572819869 /nfs/dbraw/zinc/81/98/69/572819869.db2.gz RTGCCNYPOHIOGP-UHFFFAOYSA-N 0 0 181.239 0.556 10 0 ACAERN CC[C@@H](Nn1c(C)ccc1C)C(N)=O 85831377 572819878 /nfs/dbraw/zinc/81/98/78/572819878.db2.gz CVIPEQPUVZNOHV-SECBINFHSA-N 0 0 195.266 0.912 10 0 ACAERN CCOC[C@@H](O)CNn1cccc1 85830635 572819886 /nfs/dbraw/zinc/81/98/86/572819886.db2.gz PVQPGMLLGQHTRA-VIFPVBQESA-N 0 0 184.239 0.429 10 0 ACAERN CC(C)NC(=O)CCNn1cccc1 85830803 572819960 /nfs/dbraw/zinc/81/99/60/572819960.db2.gz YICKTHYPXIFIQV-UHFFFAOYSA-N 0 0 195.266 0.946 10 0 ACAERN COC[C@H](C)O[C@@H](C)OCCO 198869055 572819979 /nfs/dbraw/zinc/81/99/79/572819979.db2.gz TVQKRMYHZJMBIF-YUMQZZPRSA-N 0 0 178.228 0.393 10 0 ACAERN C[C@H](O)c1cccn1CC(=O)N(C)C 85833220 572820393 /nfs/dbraw/zinc/82/03/93/572820393.db2.gz MRBPBZUEFHJHLB-QMMMGPOBSA-N 0 0 196.250 0.630 10 0 ACAERN COc1cnc2c(n1)c(C=O)cn2C 75119478 572820001 /nfs/dbraw/zinc/82/00/01/572820001.db2.gz ORMYZKPQLUWWMC-UHFFFAOYSA-N 0 0 191.190 0.789 10 0 ACAERN O=c1[n-]c(CC[C@H]2CCC[NH2+]C2)n[nH]1 49842358 572820027 /nfs/dbraw/zinc/82/00/27/572820027.db2.gz BRYXBAMBIQOZFX-SSDOTTSWSA-N 0 0 196.254 0.030 10 0 ACAERN CC(=O)N1Cc2cn(C)c(C=O)c2C1 75120196 572820033 /nfs/dbraw/zinc/82/00/33/572820033.db2.gz CFHBQUZKBVUROG-UHFFFAOYSA-N 0 0 192.218 0.700 10 0 ACAERN Nc1cnc2c(c1)CS(=O)(=O)C2 75119320 572820048 /nfs/dbraw/zinc/82/00/48/572820048.db2.gz IOOOLDUPMBJZKW-UHFFFAOYSA-N 0 0 184.220 0.092 10 0 ACAERN COc1cc(C=O)n(C)c1 75118836 572820052 /nfs/dbraw/zinc/82/00/52/572820052.db2.gz AWQFWZRPLQJXDV-UHFFFAOYSA-N 0 0 139.154 0.846 10 0 ACAERN C[C@@H](O)CCc1nc(CN(C)C)no1 85802902 572820065 /nfs/dbraw/zinc/82/00/65/572820065.db2.gz GTBIXDNKVJZQGQ-SSDOTTSWSA-N 0 0 199.254 0.445 10 0 ACAERN CC(C)[C@@H](F)C(=O)OC1COC1 308135950 572820069 /nfs/dbraw/zinc/82/00/69/572820069.db2.gz ZSIWYRABBNSXBA-SSDOTTSWSA-N 0 0 176.187 0.923 10 0 ACAERN CC(C)[C@H]1CCS(=O)(=O)CC1=O 75119457 572820070 /nfs/dbraw/zinc/82/00/70/572820070.db2.gz YYTMDSJHIKZTFZ-SSDOTTSWSA-N 0 0 190.264 0.646 10 0 ACAERN CCNC(=S)N[C@@H](C)[C@@H](C)OC 307946987 572820093 /nfs/dbraw/zinc/82/00/93/572820093.db2.gz KKCYWBGMPIKUOE-NKWVEPMBSA-N 0 0 190.312 0.894 10 0 ACAERN C[C@H](O)c1cccn1CCOCCO 85833127 572820099 /nfs/dbraw/zinc/82/00/99/572820099.db2.gz HQDDSYOTOVJSKO-VIFPVBQESA-N 0 0 199.250 0.550 10 0 ACAERN CCC(=O)Cc1nc(CN(C)C)no1 85802602 572820136 /nfs/dbraw/zinc/82/01/36/572820136.db2.gz NMYSYGOFHYKNEL-UHFFFAOYSA-N 0 0 197.238 0.653 10 0 ACAERN CCN[C@@H](C)c1nc(CN(C)C)no1 85802970 572820399 /nfs/dbraw/zinc/82/03/99/572820399.db2.gz OQBNNPKGUHYPLI-ZETCQYMHSA-N 0 0 198.270 0.802 10 0 ACAERN CC(C)NC(=O)[C@H](C)Nn1cccc1 85830770 572820154 /nfs/dbraw/zinc/82/01/54/572820154.db2.gz RDDAYAHXDBIPQK-VIFPVBQESA-N 0 0 195.266 0.945 10 0 ACAERN CC(=O)[C@H](C)c1nc(CN(C)C)no1 85802677 572820160 /nfs/dbraw/zinc/82/01/60/572820160.db2.gz NCSITHPXMIFKCW-LURJTMIESA-N 0 0 197.238 0.824 10 0 ACAERN CCCC(=O)N(C)[C@@H](C)C(N)=O 307946998 572820165 /nfs/dbraw/zinc/82/01/65/572820165.db2.gz KLEUZSQVLJBZNT-LURJTMIESA-N 0 0 172.228 0.119 10 0 ACAERN CNC(=O)CCNn1cccc1 85830426 572820168 /nfs/dbraw/zinc/82/01/68/572820168.db2.gz YJMXKLSGIAMPNR-UHFFFAOYSA-N 0 0 167.212 0.168 10 0 ACAERN CC(C)[C@H](F)C(=O)N[C@H](C)[C@@H](C)O 308135702 572820180 /nfs/dbraw/zinc/82/01/80/572820180.db2.gz FCUHTSCSJRJNDW-PRJMDXOYSA-N 0 0 191.246 0.866 10 0 ACAERN CCc1nc(OC)ncc1C=O 75118981 572820190 /nfs/dbraw/zinc/82/01/90/572820190.db2.gz RPBZTWZNWSJYIU-UHFFFAOYSA-N 0 0 166.180 0.860 10 0 ACAERN C/C=C\[C@H](O)CNC(=O)OC 118183152 572820194 /nfs/dbraw/zinc/82/01/94/572820194.db2.gz ILYZMJCHCGULSL-SYDCGGLASA-N 0 0 159.185 0.279 10 0 ACAERN O=Cc1nc2n(c1Cl)CCO2 75119025 572820205 /nfs/dbraw/zinc/82/02/05/572820205.db2.gz LCZUZOVTUIEOBI-UHFFFAOYSA-N 0 0 172.571 0.741 10 0 ACAERN O=C1CCNc2ccc(CO)cc2N1 75120203 572820231 /nfs/dbraw/zinc/82/02/31/572820231.db2.gz COEUVQWRFSIGOV-UHFFFAOYSA-N 0 0 192.218 0.933 10 0 ACAERN COC[C@@H](O)CNn1cccc1 85830501 572820248 /nfs/dbraw/zinc/82/02/48/572820248.db2.gz HAPRFIZTDOVERW-QMMMGPOBSA-N 0 0 170.212 0.039 10 0 ACAERN CS(=O)(=O)c1cc(N)cs1 75119114 572820253 /nfs/dbraw/zinc/82/02/53/572820253.db2.gz QGVLNIIGMPXRSL-UHFFFAOYSA-N 0 0 177.250 0.734 10 0 ACAERN CCNC(=O)[C@H](C)Nn1cccc1 85830710 572820272 /nfs/dbraw/zinc/82/02/72/572820272.db2.gz OLJPYVYVRITKAW-QMMMGPOBSA-N 0 0 181.239 0.556 10 0 ACAERN CCN(CC)C(=O)CNn1cccc1 85830829 572820280 /nfs/dbraw/zinc/82/02/80/572820280.db2.gz FKIAFEPQYBNGGS-UHFFFAOYSA-N 0 0 195.266 0.900 10 0 ACAERN O=C1C[C@H]2CCCS(=O)(=O)[C@@H]2C1 75119375 572820292 /nfs/dbraw/zinc/82/02/92/572820292.db2.gz RSZAXUZSDOMBAU-HTRCEHHLSA-N 0 0 188.248 0.543 10 0 ACAERN O=S1(=O)CCC[C@H](CCO)C1 75119222 572820301 /nfs/dbraw/zinc/82/03/01/572820301.db2.gz YIAYMJZXRGGUID-SSDOTTSWSA-N 0 0 178.253 0.194 10 0 ACAERN O=C1Cn2c(cnc2Cl)N1 75118883 572820321 /nfs/dbraw/zinc/82/03/21/572820321.db2.gz YYEGGLNFEONPRA-UHFFFAOYSA-N 0 0 157.560 0.489 10 0 ACAERN CC[C@@H](O)Cc1nc(CN(C)C)no1 85802842 572820338 /nfs/dbraw/zinc/82/03/38/572820338.db2.gz CUYAQNXJIKZIAI-SSDOTTSWSA-N 0 0 199.254 0.445 10 0 ACAERN CC(=O)c1cccn1C[C@H](C)C(N)=O 85832482 572820343 /nfs/dbraw/zinc/82/03/43/572820343.db2.gz BLJQFTXSSGRZSH-ZETCQYMHSA-N 0 0 194.234 0.812 10 0 ACAERN COC(=O)C[C@@H](C)Nn1cccc1 85830778 572820348 /nfs/dbraw/zinc/82/03/48/572820348.db2.gz XXVYQAGGLGANMZ-MRVPVSSYSA-N 0 0 182.223 0.983 10 0 ACAERN CON[C@@H](CC(C)C)C(=O)OC 307947807 572820349 /nfs/dbraw/zinc/82/03/49/572820349.db2.gz AATSIOTUJNHEQB-ZETCQYMHSA-N 0 0 175.228 0.725 10 0 ACAERN C[C@@H](O)c1cccn1CC(=O)N(C)C 85833223 572820387 /nfs/dbraw/zinc/82/03/87/572820387.db2.gz MRBPBZUEFHJHLB-MRVPVSSYSA-N 0 0 196.250 0.630 10 0 ACAERN CC(=O)[C@@H](C)c1nc(CN(C)C)no1 85802676 572820494 /nfs/dbraw/zinc/82/04/94/572820494.db2.gz NCSITHPXMIFKCW-ZCFIWIBFSA-N 0 0 197.238 0.824 10 0 ACAERN O=C1NCCN1CCNn1cccc1 85830445 572820498 /nfs/dbraw/zinc/82/04/98/572820498.db2.gz BTERPLQGNJDSCX-UHFFFAOYSA-N 0 0 194.238 0.057 10 0 ACAERN COC[C@@H](C)O[C@@H](C)OCCO 198869068 572820515 /nfs/dbraw/zinc/82/05/15/572820515.db2.gz TVQKRMYHZJMBIF-SFYZADRCSA-N 0 0 178.228 0.393 10 0 ACAERN c1ccn(NCCn2cccn2)c1 85830399 572820516 /nfs/dbraw/zinc/82/05/16/572820516.db2.gz JJEUYUBPBHABBX-UHFFFAOYSA-N 0 0 176.223 0.928 10 0 ACAERN Cc1ccc(C)n1NC[C@@H](C)C(N)=O 85831094 572820528 /nfs/dbraw/zinc/82/05/28/572820528.db2.gz PRGBIQNHDFYPIZ-SSDOTTSWSA-N 0 0 195.266 0.770 10 0 ACAERN COC(=O)CNn1c(C)ccc1C 85831349 572820576 /nfs/dbraw/zinc/82/05/76/572820576.db2.gz CNVXCKLAPFXJEC-UHFFFAOYSA-N 0 0 182.223 0.821 10 0 ACAERN CC[C@@H](COC(C)=O)C(=O)OC 307946968 572820580 /nfs/dbraw/zinc/82/05/80/572820580.db2.gz KJBNNLQXGLFBAO-ZETCQYMHSA-N 0 0 174.196 0.749 10 0 ACAERN CCNC(=O)CCNn1cccc1 85830802 572820581 /nfs/dbraw/zinc/82/05/81/572820581.db2.gz KIJLETFZVBDEMQ-UHFFFAOYSA-N 0 0 181.239 0.558 10 0 ACAERN O=C(CNn1cccc1)N1CCCC1 85830593 572820600 /nfs/dbraw/zinc/82/06/00/572820600.db2.gz UPJNFUFERUTFKS-UHFFFAOYSA-N 0 0 193.250 0.654 10 0 ACAERN O=C1[C@H]2CCC(=O)[C@H](C2)C[C@H]1O 196954536 572820623 /nfs/dbraw/zinc/82/06/23/572820623.db2.gz LUTVKPHDOUEJBL-SHYZEUOFSA-N 0 0 168.192 0.306 10 0 ACAERN CCNC(=O)Cn1ccc(C(C)=O)c1 85832934 572820628 /nfs/dbraw/zinc/82/06/28/572820628.db2.gz MARDJYJCIBLMHX-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN O=Cc1c[nH]nc1[C@@H]1CC[S@@](=O)C1 75124414 572820629 /nfs/dbraw/zinc/82/06/29/572820629.db2.gz KGURXSLAHCGYJY-UANNBLPKSA-N 0 0 198.247 0.458 10 0 ACAERN COC[C@H](O)CNn1cccc1 85830498 572820683 /nfs/dbraw/zinc/82/06/83/572820683.db2.gz HAPRFIZTDOVERW-MRVPVSSYSA-N 0 0 170.212 0.039 10 0 ACAERN CCn1nnc2cc(C(C)=O)n(C)c21 75120267 572820692 /nfs/dbraw/zinc/82/06/92/572820692.db2.gz MJTLWYWQGZNXAC-UHFFFAOYSA-N 0 0 192.222 0.992 10 0 ACAERN COc1cc(C=O)nc(C)n1 75118860 572820713 /nfs/dbraw/zinc/82/07/13/572820713.db2.gz FAACHELLSPYVNQ-UHFFFAOYSA-N 0 0 152.153 0.606 10 0 ACAERN CC(=O)c1ccn(C[C@H](C)C(N)=O)c1 85832779 572820717 /nfs/dbraw/zinc/82/07/17/572820717.db2.gz HKDSFBLOEJZKNE-ZETCQYMHSA-N 0 0 194.234 0.812 10 0 ACAERN CCOC[C@H](O)CNn1cccc1 85830634 572821159 /nfs/dbraw/zinc/82/11/59/572821159.db2.gz PVQPGMLLGQHTRA-SECBINFHSA-N 0 0 184.239 0.429 10 0 ACAERN O=C1CCS(=O)(=O)CC12CC2 75119044 572820749 /nfs/dbraw/zinc/82/07/49/572820749.db2.gz KNPPTNNTMFIQJQ-UHFFFAOYSA-N 0 0 174.221 0.154 10 0 ACAERN CC(=O)c1cccn1C[C@@H](C)C(N)=O 85832483 572820763 /nfs/dbraw/zinc/82/07/63/572820763.db2.gz BLJQFTXSSGRZSH-SSDOTTSWSA-N 0 0 194.234 0.812 10 0 ACAERN CC[C@H](Nn1c(C)ccc1C)C(N)=O 85831374 572820772 /nfs/dbraw/zinc/82/07/72/572820772.db2.gz CVIPEQPUVZNOHV-VIFPVBQESA-N 0 0 195.266 0.912 10 0 ACAERN C[C@@H](Cn1cccc1[C@H](C)O)C(N)=O 85833653 572820780 /nfs/dbraw/zinc/82/07/80/572820780.db2.gz PNAZVYYERSGZGM-YUMQZZPRSA-N 0 0 196.250 0.663 10 0 ACAERN O=C(CNn1cccc1)NCC1CC1 85830890 572820819 /nfs/dbraw/zinc/82/08/19/572820819.db2.gz PAMHWIDMCZMXDY-UHFFFAOYSA-N 0 0 193.250 0.558 10 0 ACAERN CC(C)CC(=O)O[C@H]1CNC(=O)C1 308140102 572821293 /nfs/dbraw/zinc/82/12/93/572821293.db2.gz HXHLNMHFQITGNU-SSDOTTSWSA-N 0 0 185.223 0.464 10 0 ACAERN Cc1ccc(C)n1NCC(=O)N(C)C 85831218 572820852 /nfs/dbraw/zinc/82/08/52/572820852.db2.gz PWDUHILEJRBRIW-UHFFFAOYSA-N 0 0 195.266 0.737 10 0 ACAERN C[C@@H](O)c1cccn1CCC(N)=O 85833555 572820872 /nfs/dbraw/zinc/82/08/72/572820872.db2.gz WTJXISBMHFFVOO-SSDOTTSWSA-N 0 0 182.223 0.417 10 0 ACAERN CNC(=O)CCCNn1cccc1 85830509 572820876 /nfs/dbraw/zinc/82/08/76/572820876.db2.gz KHLXRYCYJNCGSO-UHFFFAOYSA-N 0 0 181.239 0.558 10 0 ACAERN CCNC(=O)Cn1cccc1[C@@H](C)O 85833593 572820936 /nfs/dbraw/zinc/82/09/36/572820936.db2.gz OOHIAHMODSGWKR-MRVPVSSYSA-N 0 0 196.250 0.678 10 0 ACAERN CC(=O)CCc1nc(CN(C)C)no1 85802692 572820945 /nfs/dbraw/zinc/82/09/45/572820945.db2.gz PDURSPTXPODVQN-UHFFFAOYSA-N 0 0 197.238 0.653 10 0 ACAERN CCn1ncnc1CNn1cccc1 85830584 572820959 /nfs/dbraw/zinc/82/09/59/572820959.db2.gz JUVNIFADEBHRQL-UHFFFAOYSA-N 0 0 191.238 0.843 10 0 ACAERN C[C@H](O)c1cccn1C[C@@H](C)C(N)=O 85833656 572820973 /nfs/dbraw/zinc/82/09/73/572820973.db2.gz PNAZVYYERSGZGM-SFYZADRCSA-N 0 0 196.250 0.663 10 0 ACAERN COC(=O)[C@H](C)CNn1cccc1 85830847 572820975 /nfs/dbraw/zinc/82/09/75/572820975.db2.gz GDMWPHJSVYNSQN-MRVPVSSYSA-N 0 0 182.223 0.841 10 0 ACAERN CC(=O)c1cccn1CC(=O)N(C)C 85832522 572820997 /nfs/dbraw/zinc/82/09/97/572820997.db2.gz ALUWKRVWDCXGTE-UHFFFAOYSA-N 0 0 194.234 0.779 10 0 ACAERN COC1CC(N2CCC(=O)NC2=O)C1 234607101 572821012 /nfs/dbraw/zinc/82/10/12/572821012.db2.gz CSZQWTBLNYVNEP-UHFFFAOYSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@@H](O)Cc1nc(CN(C)C)no1 85802798 572821043 /nfs/dbraw/zinc/82/10/43/572821043.db2.gz YEGNWOSHLIYONM-ZCFIWIBFSA-N 0 0 185.227 0.055 10 0 ACAERN C[C@H](O)c1cccn1CCC(N)=O 85833553 572821063 /nfs/dbraw/zinc/82/10/63/572821063.db2.gz WTJXISBMHFFVOO-ZETCQYMHSA-N 0 0 182.223 0.417 10 0 ACAERN CCOC(=O)CNn1cccc1 85830380 572821068 /nfs/dbraw/zinc/82/10/68/572821068.db2.gz ICWYJYGAQDAHKM-UHFFFAOYSA-N 0 0 168.196 0.595 10 0 ACAERN CC[C@@H](Nn1cccc1)C(N)=O 85830959 572821073 /nfs/dbraw/zinc/82/10/73/572821073.db2.gz IJGVVJHCLVGAMU-SSDOTTSWSA-N 0 0 167.212 0.296 10 0 ACAERN CC(C)OC[C@H](O)CNn1cccc1 85830733 572821075 /nfs/dbraw/zinc/82/10/75/572821075.db2.gz YNLQNWFWJPZKLR-SNVBAGLBSA-N 0 0 198.266 0.818 10 0 ACAERN CCOC(=O)[C@H](C)N[C@H](C)CF 307948465 572821081 /nfs/dbraw/zinc/82/10/81/572821081.db2.gz AOJTVEDOZOAJKJ-RQJHMYQMSA-N 0 0 177.219 0.886 10 0 ACAERN CCN(C(=O)CC(N)=O)C(C)C 307948571 572821085 /nfs/dbraw/zinc/82/10/85/572821085.db2.gz MAVHHVTYMMJBOA-UHFFFAOYSA-N 0 0 172.228 0.119 10 0 ACAERN CC(=O)OCCC(=O)NC(C)C 307948877 572821100 /nfs/dbraw/zinc/82/11/00/572821100.db2.gz MLUUPJOUBCHECC-UHFFFAOYSA-N 0 0 173.212 0.464 10 0 ACAERN CCNC(=O)[C@@H](C)Nn1cccc1 85830709 572821099 /nfs/dbraw/zinc/82/10/99/572821099.db2.gz OLJPYVYVRITKAW-MRVPVSSYSA-N 0 0 181.239 0.556 10 0 ACAERN CCO[C@H]1C[C@@H]1C(=O)OCOC 307948489 572821114 /nfs/dbraw/zinc/82/11/14/572821114.db2.gz AOYBRNZOFIYPGS-BQBZGAKWSA-N 0 0 174.196 0.559 10 0 ACAERN CCOC(=O)CCNn1cccc1 85830842 572821137 /nfs/dbraw/zinc/82/11/37/572821137.db2.gz SVOSVZIXAFDOHM-UHFFFAOYSA-N 0 0 182.223 0.985 10 0 ACAERN C[C@@H](Nn1cccc1)C(=O)N(C)C 85830698 572821173 /nfs/dbraw/zinc/82/11/73/572821173.db2.gz JJMWRFLRKUMXAR-MRVPVSSYSA-N 0 0 181.239 0.508 10 0 ACAERN C[C@@H](Cc1cnn(C)n1)C[C@@H](C)O 308140747 572821180 /nfs/dbraw/zinc/82/11/80/572821180.db2.gz STCABPOHPGWRMK-HTQZYQBOSA-N 0 0 183.255 0.765 10 0 ACAERN CCOC(=O)[C@@H](C)N[C@H](C)CF 307948463 572821190 /nfs/dbraw/zinc/82/11/90/572821190.db2.gz AOJTVEDOZOAJKJ-RNFRBKRXSA-N 0 0 177.219 0.886 10 0 ACAERN COC(=O)Cn1cccc1C(C)=O 85832665 572821194 /nfs/dbraw/zinc/82/11/94/572821194.db2.gz XGUZDSOSXYAHHS-UHFFFAOYSA-N 0 0 181.191 0.864 10 0 ACAERN C[C@H](Nn1cccc1)C(=O)NC1CC1 85830613 572821198 /nfs/dbraw/zinc/82/11/98/572821198.db2.gz UNLPVBIXKVBBRO-QMMMGPOBSA-N 0 0 193.250 0.699 10 0 ACAERN CNC(=O)CCn1ccc(C(C)=O)c1 85832965 572821205 /nfs/dbraw/zinc/82/12/05/572821205.db2.gz RRKUKZZXPIELQF-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN CC(C)N(C)C(=O)CNn1cccc1 85830261 572821210 /nfs/dbraw/zinc/82/12/10/572821210.db2.gz FZWPKIGQVDMLGR-UHFFFAOYSA-N 0 0 195.266 0.898 10 0 ACAERN CCCCOC(=O)N1CC[C@H]1CO 118218721 572821214 /nfs/dbraw/zinc/82/12/14/572821214.db2.gz ZJESOQCNTHUZLT-QMMMGPOBSA-N 0 0 187.239 0.990 10 0 ACAERN C[C@@H](CO)SCN1CCCC1=O 307949396 572821232 /nfs/dbraw/zinc/82/12/32/572821232.db2.gz MQTQLTCPLSYLPV-ZETCQYMHSA-N 0 0 189.280 0.680 10 0 ACAERN Cn1cc2c(c1C(=O)[O-])CC[N@@H+](C)C2 75121548 572821238 /nfs/dbraw/zinc/82/12/38/572821238.db2.gz QJWMJSGGMJZYKS-UHFFFAOYSA-N 0 0 194.234 0.711 10 0 ACAERN Cc1cn(C)c2c1[C@@H](O)[C@@H]([NH3+])CS2 75124520 572824254 /nfs/dbraw/zinc/82/42/54/572824254.db2.gz NRYWXCRUQUMJQU-XPUUQOCRSA-N 0 0 198.291 0.800 10 0 ACAERN CC(C)NCc1nnco1 49899864 572821249 /nfs/dbraw/zinc/82/12/49/572821249.db2.gz AGXZTELCAKGFIR-UHFFFAOYSA-N 0 0 141.174 0.568 10 0 ACAERN C[C@@H]1C(=O)Nc2coc(C=O)c2N1C 75121325 572821252 /nfs/dbraw/zinc/82/12/52/572821252.db2.gz GKXDFLDIKQCSTE-RXMQYKEDSA-N 0 0 194.190 0.869 10 0 ACAERN CC(=O)Cc1nc(CN(C)C)no1 85802612 572821295 /nfs/dbraw/zinc/82/12/95/572821295.db2.gz DVCKAMLMPVNLDW-UHFFFAOYSA-N 0 0 183.211 0.263 10 0 ACAERN CCCNC(=O)[C@@H](C)Nn1cccc1 85830761 572821325 /nfs/dbraw/zinc/82/13/25/572821325.db2.gz GHUNVBVGXVHMLP-SECBINFHSA-N 0 0 195.266 0.946 10 0 ACAERN Cc1ccc(C)n1NC[C@H](O)CO 85831248 572821338 /nfs/dbraw/zinc/82/13/38/572821338.db2.gz MABYAKRFPUZTAQ-VIFPVBQESA-N 0 0 184.239 0.002 10 0 ACAERN Cc1cc(C[C@@H]2COCC2=O)nn1C 75121472 572823022 /nfs/dbraw/zinc/82/30/22/572823022.db2.gz HXECJCFNMVAOHZ-MRVPVSSYSA-N 0 0 194.234 0.487 10 0 ACAERN CCO[C@@H]1C[C@@H]1C(=O)OCOC 307948491 572821362 /nfs/dbraw/zinc/82/13/62/572821362.db2.gz AOYBRNZOFIYPGS-NKWVEPMBSA-N 0 0 174.196 0.559 10 0 ACAERN CCN[C@H](C)c1nc(CN(C)C)no1 85802972 572821378 /nfs/dbraw/zinc/82/13/78/572821378.db2.gz OQBNNPKGUHYPLI-SSDOTTSWSA-N 0 0 198.270 0.802 10 0 ACAERN COC[C@H](C)[C@H]([NH3+])C(C)(C)C(=O)[O-] 308140280 572821415 /nfs/dbraw/zinc/82/14/15/572821415.db2.gz RXMUQQYXYMXAPS-BQBZGAKWSA-N 0 0 189.255 0.707 10 0 ACAERN Cc1cc(C[C@H]2C[NH2+]CCC2=O)no1 75121449 572821476 /nfs/dbraw/zinc/82/14/76/572821476.db2.gz IUBDDVRVVVUVAX-QMMMGPOBSA-N 0 0 194.234 0.704 10 0 ACAERN CCOC(=O)[C@H](C)N[C@@H](C)CF 307948459 572821494 /nfs/dbraw/zinc/82/14/94/572821494.db2.gz AOJTVEDOZOAJKJ-BQBZGAKWSA-N 0 0 177.219 0.886 10 0 ACAERN CC[C@H](C)NC(=O)CNn1cccc1 85830888 572821525 /nfs/dbraw/zinc/82/15/25/572821525.db2.gz UHTIAPFOTKETKP-VIFPVBQESA-N 0 0 195.266 0.946 10 0 ACAERN Cc1cn(C)c2c1[C@H](O)[C@@H]([NH3+])CS2 75124517 572821537 /nfs/dbraw/zinc/82/15/37/572821537.db2.gz NRYWXCRUQUMJQU-POYBYMJQSA-N 0 0 198.291 0.800 10 0 ACAERN O=C1CCSC[C@]12CCCNC2=O 75125087 572825219 /nfs/dbraw/zinc/82/52/19/572825219.db2.gz PAGYANDVOHBHHZ-SECBINFHSA-N 0 0 199.275 0.589 10 0 ACAERN Cn1cnc(=O)n1C/C=C\Cl 393565707 572821547 /nfs/dbraw/zinc/82/15/47/572821547.db2.gz ZUIBNSJRSDFCKG-IHWYPQMZSA-N 0 0 173.603 0.334 10 0 ACAERN Cc1cc(C[C@H]2CN(C)CC2=O)[nH]n1 75120998 572821582 /nfs/dbraw/zinc/82/15/82/572821582.db2.gz ZLEAZVIUBOQNHS-QMMMGPOBSA-N 0 0 193.250 0.391 10 0 ACAERN CCCNC(=O)[C@H](C)Nn1cccc1 85830764 572821599 /nfs/dbraw/zinc/82/15/99/572821599.db2.gz GHUNVBVGXVHMLP-VIFPVBQESA-N 0 0 195.266 0.946 10 0 ACAERN C[C@H](O)[C@H](C)c1nc(CN(C)C)no1 85802897 572821653 /nfs/dbraw/zinc/82/16/53/572821653.db2.gz CFWGIYKMHLOCTA-BQBZGAKWSA-N 0 0 199.254 0.616 10 0 ACAERN COC(=O)[C@@H](C)CNn1cccc1 85830845 572821630 /nfs/dbraw/zinc/82/16/30/572821630.db2.gz GDMWPHJSVYNSQN-QMMMGPOBSA-N 0 0 182.223 0.841 10 0 ACAERN COC(=O)CCNn1cccc1 85830503 572821635 /nfs/dbraw/zinc/82/16/35/572821635.db2.gz BBUDNUFMKJQCFC-UHFFFAOYSA-N 0 0 168.196 0.595 10 0 ACAERN CC[C@@H](C)NC(=O)CNn1cccc1 85830886 572821642 /nfs/dbraw/zinc/82/16/42/572821642.db2.gz UHTIAPFOTKETKP-SECBINFHSA-N 0 0 195.266 0.946 10 0 ACAERN C[C@H]1C(=O)Nc2coc(C=O)c2N1C 75121329 572821661 /nfs/dbraw/zinc/82/16/61/572821661.db2.gz GKXDFLDIKQCSTE-YFKPBYRVSA-N 0 0 194.190 0.869 10 0 ACAERN Cn1cc(C=O)cc1CN1CC(O)C1 75121568 572821687 /nfs/dbraw/zinc/82/16/87/572821687.db2.gz YMWRKGVALFGXAP-UHFFFAOYSA-N 0 0 194.234 0.014 10 0 ACAERN CNC(=O)CCNn1c(C)ccc1C 85831078 572821720 /nfs/dbraw/zinc/82/17/20/572821720.db2.gz JHMCYSBKFHUWNL-UHFFFAOYSA-N 0 0 195.266 0.785 10 0 ACAERN CCCC[C@@H](NOCC)C(N)=O 307948110 572821721 /nfs/dbraw/zinc/82/17/21/572821721.db2.gz AFZRBEAKXOSRAD-SSDOTTSWSA-N 0 0 174.244 0.572 10 0 ACAERN CC(=O)c1ccn(CCOCCO)c1 85832992 572821732 /nfs/dbraw/zinc/82/17/32/572821732.db2.gz JKZGZFXWSINSMG-UHFFFAOYSA-N 0 0 197.234 0.700 10 0 ACAERN CC[C@@H](O)C[C@@H]1CCS(=O)(=O)C1 49852228 572821736 /nfs/dbraw/zinc/82/17/36/572821736.db2.gz LDPRQPFAJRFKFR-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN CC(=O)c1cccn1CCC(N)=O 85832570 572821742 /nfs/dbraw/zinc/82/17/42/572821742.db2.gz WBDYLKNAFQHEKI-UHFFFAOYSA-N 0 0 180.207 0.566 10 0 ACAERN CN(C(=O)CNn1cccc1)C1CC1 85830627 572821749 /nfs/dbraw/zinc/82/17/49/572821749.db2.gz CWBKIVYPVYAWEE-UHFFFAOYSA-N 0 0 193.250 0.652 10 0 ACAERN Cc1cc(C[C@H]2COCCC2=O)[nH]n1 75121479 572821752 /nfs/dbraw/zinc/82/17/52/572821752.db2.gz YULDHFWJOGEXBS-QMMMGPOBSA-N 0 0 194.234 0.866 10 0 ACAERN CC[C@H](F)CNC1(C(N)=O)CC1 307949431 572821762 /nfs/dbraw/zinc/82/17/62/572821762.db2.gz MRXDOBSGAAGLSV-LURJTMIESA-N 0 0 174.219 0.342 10 0 ACAERN CCNC(=O)CNn1c(C)ccc1C 85831195 572821763 /nfs/dbraw/zinc/82/17/63/572821763.db2.gz HMJAYZHXDMGMMC-UHFFFAOYSA-N 0 0 195.266 0.785 10 0 ACAERN Cc1cc(C[C@H]2CN(C)CC2=O)no1 75121469 572821769 /nfs/dbraw/zinc/82/17/69/572821769.db2.gz RNDMPQWDYALSQQ-QMMMGPOBSA-N 0 0 194.234 0.656 10 0 ACAERN C[C@H](O)[C@@H](C)c1nc(CN(C)C)no1 85802894 572821808 /nfs/dbraw/zinc/82/18/08/572821808.db2.gz CFWGIYKMHLOCTA-RQJHMYQMSA-N 0 0 199.254 0.616 10 0 ACAERN CON(C)CC(=O)OC(C)(C)C 307948517 572821832 /nfs/dbraw/zinc/82/18/32/572821832.db2.gz APORRWWPXSKPOA-UHFFFAOYSA-N 0 0 175.228 0.821 10 0 ACAERN CCS(=O)(=O)N[C@H]1C[C@@H](OC)C1 307948453 572821839 /nfs/dbraw/zinc/82/18/39/572821839.db2.gz ANUMFNRDXDJRHK-KNVOCYPGSA-N 0 0 193.268 0.103 10 0 ACAERN O[C@H](CNn1cccc1)C(F)(F)F 85830574 572821855 /nfs/dbraw/zinc/82/18/55/572821855.db2.gz JOZACUAMBNKFKV-ZCFIWIBFSA-N 0 0 194.156 0.955 10 0 ACAERN C[C@H](O)Cc1nc(CN(C)C)no1 85802795 572821871 /nfs/dbraw/zinc/82/18/71/572821871.db2.gz YEGNWOSHLIYONM-LURJTMIESA-N 0 0 185.227 0.055 10 0 ACAERN CC[C@H](O)C[C@@H]1CCS(=O)(=O)C1 49852227 572821880 /nfs/dbraw/zinc/82/18/80/572821880.db2.gz LDPRQPFAJRFKFR-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@H]1Nc2cc(C=O)n(C)c2NC1=O 75120664 572822043 /nfs/dbraw/zinc/82/20/43/572822043.db2.gz DJXIGEGLORZXHW-RXMQYKEDSA-N 0 0 193.206 0.590 10 0 ACAERN Cn1c(C=O)ccc1CN1CC(O)C1 75121571 572821910 /nfs/dbraw/zinc/82/19/10/572821910.db2.gz BZWNDKKDZCCWGH-UHFFFAOYSA-N 0 0 194.234 0.014 10 0 ACAERN CCNC(=O)Cn1cccc1[C@H](C)O 85833595 572821914 /nfs/dbraw/zinc/82/19/14/572821914.db2.gz OOHIAHMODSGWKR-QMMMGPOBSA-N 0 0 196.250 0.678 10 0 ACAERN COC(=O)Cn1cccc1[C@H](C)O 85833589 572821919 /nfs/dbraw/zinc/82/19/19/572821919.db2.gz CQYMXAQAULUAPZ-ZETCQYMHSA-N 0 0 183.207 0.714 10 0 ACAERN Cc1ccc(C)n1NC[C@H](C)C(N)=O 85831096 572821939 /nfs/dbraw/zinc/82/19/39/572821939.db2.gz PRGBIQNHDFYPIZ-ZETCQYMHSA-N 0 0 195.266 0.770 10 0 ACAERN Cc1cn(C)c2c1[C@@H](O)[C@H]([NH3+])CS2 75124515 572821942 /nfs/dbraw/zinc/82/19/42/572821942.db2.gz NRYWXCRUQUMJQU-SVRRBLITSA-N 0 0 198.291 0.800 10 0 ACAERN CC[C@H](C)OC(=O)c1cn[nH]n1 307949218 572821949 /nfs/dbraw/zinc/82/19/49/572821949.db2.gz BACUKDSXOTXDCN-YFKPBYRVSA-N 0 0 169.184 0.760 10 0 ACAERN CCNC(=O)Cn1cccc1C(C)=O 85832622 572821950 /nfs/dbraw/zinc/82/19/50/572821950.db2.gz MGEWCKRMCIXDQW-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN Cc1nc(C[C@@H]2CN(C)CC2=O)co1 75121461 572821962 /nfs/dbraw/zinc/82/19/62/572821962.db2.gz MWUQTUAXHOHLAH-MRVPVSSYSA-N 0 0 194.234 0.656 10 0 ACAERN COC1CC(N2CCC(=O)CC2=O)C1 234606924 572821970 /nfs/dbraw/zinc/82/19/70/572821970.db2.gz XAHHBUBGWABKPB-UHFFFAOYSA-N 0 0 197.234 0.355 10 0 ACAERN CC(=O)c1ccn(CC(=O)N(C)C)c1 85832821 572821996 /nfs/dbraw/zinc/82/19/96/572821996.db2.gz YDBUNNUDLGVENR-UHFFFAOYSA-N 0 0 194.234 0.779 10 0 ACAERN Cc1n[nH]c(C)c1C[C@@H]1COCC1=O 75121482 572822017 /nfs/dbraw/zinc/82/20/17/572822017.db2.gz JCRCHFFPULLVLL-MRVPVSSYSA-N 0 0 194.234 0.785 10 0 ACAERN Cc1n[nH]cc1[C@H]1C[S@@](=O)CCN1 75125161 572827098 /nfs/dbraw/zinc/82/70/98/572827098.db2.gz HQLYKHQARRJARC-AMIZOPFISA-N 0 0 199.279 0.111 10 0 ACAERN Cc1noc(CCCC(N)=O)n1 308139968 572822047 /nfs/dbraw/zinc/82/20/47/572822047.db2.gz GQFKZQSYKONTOV-UHFFFAOYSA-N 0 0 169.184 0.186 10 0 ACAERN C[C@@H](Nn1cccc1)C(=O)NC1CC1 85830615 572822053 /nfs/dbraw/zinc/82/20/53/572822053.db2.gz UNLPVBIXKVBBRO-MRVPVSSYSA-N 0 0 193.250 0.699 10 0 ACAERN CCC[C@@H]([NH3+])/C=C\C(=O)[O-] 714560830 572822062 /nfs/dbraw/zinc/82/20/62/572822062.db2.gz RMOASOMRTGUYEU-WWVFMHICSA-N 0 0 143.186 0.755 10 0 ACAERN CCN(C)C(=O)CNn1cccc1 85830271 572822064 /nfs/dbraw/zinc/82/20/64/572822064.db2.gz VJEKCUPVPLCZEE-UHFFFAOYSA-N 0 0 181.239 0.510 10 0 ACAERN CCCNC(=O)CNn1cccc1 85830645 572822081 /nfs/dbraw/zinc/82/20/81/572822081.db2.gz JRTDBVHBNOFEIN-UHFFFAOYSA-N 0 0 181.239 0.558 10 0 ACAERN O[C@@H](CNn1cccc1)C(F)(F)F 85830573 572822086 /nfs/dbraw/zinc/82/20/86/572822086.db2.gz JOZACUAMBNKFKV-LURJTMIESA-N 0 0 194.156 0.955 10 0 ACAERN Cn1cc(C[C@@H]2CCNCC2=O)cn1 75120991 572822098 /nfs/dbraw/zinc/82/20/98/572822098.db2.gz DRFQBZIMBMJAGT-VIFPVBQESA-N 0 0 193.250 0.141 10 0 ACAERN C[C@@H](CNn1cccc1)C(N)=O 85830451 572822100 /nfs/dbraw/zinc/82/21/00/572822100.db2.gz YRZCVEZAHZTJCV-ZETCQYMHSA-N 0 0 167.212 0.153 10 0 ACAERN C[C@H](c1nc(CN(C)C)no1)[C@@H](C)O 85802887 572822105 /nfs/dbraw/zinc/82/21/05/572822105.db2.gz CFWGIYKMHLOCTA-NKWVEPMBSA-N 0 0 199.254 0.616 10 0 ACAERN C[C@@H](Cn1cccc1[C@@H](C)O)C(N)=O 85833649 572822125 /nfs/dbraw/zinc/82/21/25/572822125.db2.gz PNAZVYYERSGZGM-JGVFFNPUSA-N 0 0 196.250 0.663 10 0 ACAERN COCC(COC)OC1CC(O)C1 308140411 572822128 /nfs/dbraw/zinc/82/21/28/572822128.db2.gz KSUZETVYCOWCJH-UHFFFAOYSA-N 0 0 190.239 0.188 10 0 ACAERN CS(=O)(=O)CCNn1cccc1 85830739 572822153 /nfs/dbraw/zinc/82/21/53/572822153.db2.gz YBZUVUJGUITWSH-UHFFFAOYSA-N 0 0 188.252 0.076 10 0 ACAERN CO[C@H]1CCC[C@]([NH3+])(c2ncon2)C1 234859378 572822164 /nfs/dbraw/zinc/82/21/64/572822164.db2.gz JEAUHKCCIOYTKQ-IONNQARKSA-N 0 0 197.238 0.813 10 0 ACAERN Cc1noc(C)c1C[C@@H]1C[NH2+]CC1=O 75121457 572822187 /nfs/dbraw/zinc/82/21/87/572822187.db2.gz XQHYXZLRBJRNIL-MRVPVSSYSA-N 0 0 194.234 0.622 10 0 ACAERN CC(C)OC[C@@H](O)CNn1cccc1 85830735 572822194 /nfs/dbraw/zinc/82/21/94/572822194.db2.gz YNLQNWFWJPZKLR-JTQLQIEISA-N 0 0 198.266 0.818 10 0 ACAERN COC(=O)Cn1cccc1[C@@H](C)O 85833591 572822206 /nfs/dbraw/zinc/82/22/06/572822206.db2.gz CQYMXAQAULUAPZ-SSDOTTSWSA-N 0 0 183.207 0.714 10 0 ACAERN Cc1n[nH]cc1[C@@H]1C[S@](=O)CCN1 75125164 572827104 /nfs/dbraw/zinc/82/71/04/572827104.db2.gz HQLYKHQARRJARC-SDBXPKJASA-N 0 0 199.279 0.111 10 0 ACAERN COC[C@@H](O)CNn1c(C)ccc1C 85831114 572822247 /nfs/dbraw/zinc/82/22/47/572822247.db2.gz VWZYYTMSPDEABM-JTQLQIEISA-N 0 0 198.266 0.656 10 0 ACAERN O=C1C[NH2+]CCC[C@H]1Cc1cocn1 75121438 572822251 /nfs/dbraw/zinc/82/22/51/572822251.db2.gz JGFZPKSNPZEYQU-QMMMGPOBSA-N 0 0 194.234 0.786 10 0 ACAERN O=C1C[NH2+]CCC[C@@H]1Cc1cocn1 75121442 572822262 /nfs/dbraw/zinc/82/22/62/572822262.db2.gz JGFZPKSNPZEYQU-MRVPVSSYSA-N 0 0 194.234 0.786 10 0 ACAERN O=C(CNn1cccc1)NC1CC1 85830643 572822298 /nfs/dbraw/zinc/82/22/98/572822298.db2.gz JGHBMLXDDOPONB-UHFFFAOYSA-N 0 0 179.223 0.310 10 0 ACAERN CC[C@H](Nn1cccc1)C(N)=O 85830957 572822307 /nfs/dbraw/zinc/82/23/07/572822307.db2.gz IJGVVJHCLVGAMU-ZETCQYMHSA-N 0 0 167.212 0.296 10 0 ACAERN COCCOCCNn1cccc1 85830671 572822317 /nfs/dbraw/zinc/82/23/17/572822317.db2.gz FBSQKALWPGBIEG-UHFFFAOYSA-N 0 0 184.239 0.695 10 0 ACAERN C[C@@H](O)[C@@H](C)c1nc(CN(C)C)no1 85802880 572822343 /nfs/dbraw/zinc/82/23/43/572822343.db2.gz CFWGIYKMHLOCTA-RNFRBKRXSA-N 0 0 199.254 0.616 10 0 ACAERN CC(=O)c1ccn(CCC(N)=O)c1 85832875 572822360 /nfs/dbraw/zinc/82/23/60/572822360.db2.gz OKYGQMFJKGFBTK-UHFFFAOYSA-N 0 0 180.207 0.566 10 0 ACAERN CCCCOC(=O)N1CC[C@@H]1CO 118218719 572822362 /nfs/dbraw/zinc/82/23/62/572822362.db2.gz ZJESOQCNTHUZLT-MRVPVSSYSA-N 0 0 187.239 0.990 10 0 ACAERN CC[C@H](C)ONC(=O)N(C)OC 307947994 572822366 /nfs/dbraw/zinc/82/23/66/572822366.db2.gz LTTDQSUYUISOGQ-LURJTMIESA-N 0 0 176.216 0.919 10 0 ACAERN Cc1nc(C[C@H]2CN(C)CC2=O)co1 75121464 572822367 /nfs/dbraw/zinc/82/23/67/572822367.db2.gz MWUQTUAXHOHLAH-QMMMGPOBSA-N 0 0 194.234 0.656 10 0 ACAERN C[C@H](O)CCc1nc(CN(C)C)no1 85802899 572822428 /nfs/dbraw/zinc/82/24/28/572822428.db2.gz GTBIXDNKVJZQGQ-ZETCQYMHSA-N 0 0 199.254 0.445 10 0 ACAERN C[C@H](O)c1cccn1CCCO 85833141 572822453 /nfs/dbraw/zinc/82/24/53/572822453.db2.gz CGCVXNNSYLSACV-QMMMGPOBSA-N 0 0 169.224 0.924 10 0 ACAERN CCCOC(=O)CCN(C)OC 307948787 572822477 /nfs/dbraw/zinc/82/24/77/572822477.db2.gz AUOVXCUZZJMLRT-UHFFFAOYSA-N 0 0 175.228 0.823 10 0 ACAERN CC[C@H](O)c1ccn(CCC(N)=O)c1 85839167 572822496 /nfs/dbraw/zinc/82/24/96/572822496.db2.gz LRCJDSNNQBYAIG-VIFPVBQESA-N 0 0 196.250 0.807 10 0 ACAERN CC[C@@H](C)OC(=O)c1cn[nH]n1 307949216 572822520 /nfs/dbraw/zinc/82/25/20/572822520.db2.gz BACUKDSXOTXDCN-RXMQYKEDSA-N 0 0 169.184 0.760 10 0 ACAERN CC(C)CNC(=O)CNn1cccc1 85830827 572822527 /nfs/dbraw/zinc/82/25/27/572822527.db2.gz VAKPYZQMGDJARE-UHFFFAOYSA-N 0 0 195.266 0.804 10 0 ACAERN COC(=O)CCCNn1cccc1 85830456 572822564 /nfs/dbraw/zinc/82/25/64/572822564.db2.gz WRNHMNPLYFTNCY-UHFFFAOYSA-N 0 0 182.223 0.985 10 0 ACAERN C[C@@H](O)c1cccn1CCOCCO 85833132 572822606 /nfs/dbraw/zinc/82/26/06/572822606.db2.gz HQDDSYOTOVJSKO-SECBINFHSA-N 0 0 199.250 0.550 10 0 ACAERN OCCCCNn1cccc1 85830793 572822613 /nfs/dbraw/zinc/82/26/13/572822613.db2.gz BMFCBUQOYMVGNP-UHFFFAOYSA-N 0 0 154.213 0.804 10 0 ACAERN C[NH2+][C@@H]1CSc2ccn(C)c2[C@@H]1O 75124525 572822619 /nfs/dbraw/zinc/82/26/19/572822619.db2.gz VWVYDGUYPBDKNU-HZGVNTEJSA-N 0 0 198.291 0.752 10 0 ACAERN O=C(CCNn1cccc1)NC1CC1 85830409 572822638 /nfs/dbraw/zinc/82/26/38/572822638.db2.gz CASVFFLRMHIODT-UHFFFAOYSA-N 0 0 193.250 0.700 10 0 ACAERN CSCCCNC(=O)[C@H]1CCO1 308139999 572822675 /nfs/dbraw/zinc/82/26/75/572822675.db2.gz GROAETMMBCYOCF-SSDOTTSWSA-N 0 0 189.280 0.645 10 0 ACAERN C[C@H]1Nc2cc(N)c(O)cc2NC1=O 75120667 572822709 /nfs/dbraw/zinc/82/27/09/572822709.db2.gz GUKFRCQQRGZOSL-SCSAIBSYSA-N 0 0 193.206 0.727 10 0 ACAERN CCOC(=O)CNc1c[nH]cn1 307948450 572822750 /nfs/dbraw/zinc/82/27/50/572822750.db2.gz ANOOPNXJJYZGOW-UHFFFAOYSA-N 0 0 169.184 0.385 10 0 ACAERN C[C@H](CNn1cccc1)C(N)=O 85830454 572822761 /nfs/dbraw/zinc/82/27/61/572822761.db2.gz YRZCVEZAHZTJCV-SSDOTTSWSA-N 0 0 167.212 0.153 10 0 ACAERN CCC[C@H]([NH3+])/C=C\C(=O)[O-] 714560831 572822786 /nfs/dbraw/zinc/82/27/86/572822786.db2.gz RMOASOMRTGUYEU-XSIKTDMUSA-N 0 0 143.186 0.755 10 0 ACAERN CCCC[C@H](NOCC)C(N)=O 307948112 572822811 /nfs/dbraw/zinc/82/28/11/572822811.db2.gz AFZRBEAKXOSRAD-ZETCQYMHSA-N 0 0 174.244 0.572 10 0 ACAERN COC[C@H](O)CNn1c(C)ccc1C 85831116 572822835 /nfs/dbraw/zinc/82/28/35/572822835.db2.gz VWZYYTMSPDEABM-SNVBAGLBSA-N 0 0 198.266 0.656 10 0 ACAERN Cc1cc(C[C@@H]2C[NH2+]CCC2=O)no1 75121445 572822836 /nfs/dbraw/zinc/82/28/36/572822836.db2.gz IUBDDVRVVVUVAX-MRVPVSSYSA-N 0 0 194.234 0.704 10 0 ACAERN COC(=O)C[C@H](C)Nn1cccc1 85830777 572822845 /nfs/dbraw/zinc/82/28/45/572822845.db2.gz XXVYQAGGLGANMZ-QMMMGPOBSA-N 0 0 182.223 0.983 10 0 ACAERN C[C@@H](O)c1cccn1CCCO 85833142 572822857 /nfs/dbraw/zinc/82/28/57/572822857.db2.gz CGCVXNNSYLSACV-MRVPVSSYSA-N 0 0 169.224 0.924 10 0 ACAERN CCC(=O)OCC1=COCCO1 307948764 572822867 /nfs/dbraw/zinc/82/28/67/572822867.db2.gz MENMUSQEWIFIPX-UHFFFAOYSA-N 0 0 172.180 0.828 10 0 ACAERN CCc1cc(NN)n2nc(C)cc2n1 71467085 572822868 /nfs/dbraw/zinc/82/28/68/572822868.db2.gz QGXJXGQVJZEIFJ-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN CCON(C)C(=O)c1cc[nH]n1 308140636 572822878 /nfs/dbraw/zinc/82/28/78/572822878.db2.gz HCTJBTACBOARFS-UHFFFAOYSA-N 0 0 169.184 0.433 10 0 ACAERN c1ccn(NCCN2CCOCC2)c1 85830833 572822881 /nfs/dbraw/zinc/82/28/81/572822881.db2.gz PEDHYIAVVQOONX-UHFFFAOYSA-N 0 0 195.266 0.364 10 0 ACAERN CCNC(=O)CNn1cccc1 85830641 572822891 /nfs/dbraw/zinc/82/28/91/572822891.db2.gz OPCAYYKMIWEYQO-UHFFFAOYSA-N 0 0 167.212 0.168 10 0 ACAERN OCCOCCNn1cccc1 85830936 572822905 /nfs/dbraw/zinc/82/29/05/572822905.db2.gz DWCMSEFDDSOJMZ-UHFFFAOYSA-N 0 0 170.212 0.041 10 0 ACAERN C[C@H](Nn1cccc1)C(=O)N(C)C 85830697 572822918 /nfs/dbraw/zinc/82/29/18/572822918.db2.gz JJMWRFLRKUMXAR-QMMMGPOBSA-N 0 0 181.239 0.508 10 0 ACAERN COCCC[C@H](C)C(=O)NOC 307948422 572822926 /nfs/dbraw/zinc/82/29/26/572822926.db2.gz AMRHNWPHCCDMKW-ZETCQYMHSA-N 0 0 175.228 0.727 10 0 ACAERN Cc1cc(C[C@H]2COCC2=O)nn1C 75121475 572822933 /nfs/dbraw/zinc/82/29/33/572822933.db2.gz HXECJCFNMVAOHZ-QMMMGPOBSA-N 0 0 194.234 0.487 10 0 ACAERN CN1C(=O)Cc2cc(F)cc(N)c21 71482950 572827111 /nfs/dbraw/zinc/82/71/11/572827111.db2.gz LPECRDAOHISCHK-UHFFFAOYSA-N 0 0 180.182 0.927 10 0 ACAERN CCc1cc2nc(C)cc(NN)n2n1 71467055 572822957 /nfs/dbraw/zinc/82/29/57/572822957.db2.gz HZZJOMKUVVBCAF-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN CC[C@@H](F)CNC1(C(N)=O)CC1 307949435 572822968 /nfs/dbraw/zinc/82/29/68/572822968.db2.gz MRXDOBSGAAGLSV-ZCFIWIBFSA-N 0 0 174.219 0.342 10 0 ACAERN CC[C@@H](O)C[C@H]1CCS(=O)(=O)C1 49852230 572822991 /nfs/dbraw/zinc/82/29/91/572822991.db2.gz LDPRQPFAJRFKFR-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN C[N@H+]1CCC(=O)[C@@H](CCC(=O)[O-])CC1 75125012 572827112 /nfs/dbraw/zinc/82/71/12/572827112.db2.gz ODWDIUDZYJUOMG-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN Cc1cc(C[C@@H]2COCCC2=O)[nH]n1 75121477 572823123 /nfs/dbraw/zinc/82/31/23/572823123.db2.gz YULDHFWJOGEXBS-MRVPVSSYSA-N 0 0 194.234 0.866 10 0 ACAERN CCON(C)C(=O)CC[S@](C)=O 308140593 572823128 /nfs/dbraw/zinc/82/31/28/572823128.db2.gz GZTWVFCCLFXJLG-LBPRGKRZSA-N 0 0 193.268 0.165 10 0 ACAERN Cc1cc(C[C@H]2CCNCC2=O)[nH]n1 75120959 572823130 /nfs/dbraw/zinc/82/31/30/572823130.db2.gz CHZMKVGEHBVTOI-MRVPVSSYSA-N 0 0 193.250 0.439 10 0 ACAERN COC(=O)c1cn(C)c2c1CC[NH2+]C2 75121605 572823156 /nfs/dbraw/zinc/82/31/56/572823156.db2.gz ZGCBYRPANAXCOB-UHFFFAOYSA-N 0 0 194.234 0.457 10 0 ACAERN CON(C)C(=O)CN(C)C1CC1 307948822 572823166 /nfs/dbraw/zinc/82/31/66/572823166.db2.gz AVLCKLLCNPRGRW-UHFFFAOYSA-N 0 0 172.228 0.100 10 0 ACAERN COCCC[C@@H](C)C(=O)NOC 307948420 572823174 /nfs/dbraw/zinc/82/31/74/572823174.db2.gz AMRHNWPHCCDMKW-SSDOTTSWSA-N 0 0 175.228 0.727 10 0 ACAERN CCOC(=O)[C@@H](C)N[C@@H](C)CF 307948461 572823180 /nfs/dbraw/zinc/82/31/80/572823180.db2.gz AOJTVEDOZOAJKJ-NKWVEPMBSA-N 0 0 177.219 0.886 10 0 ACAERN O=C1CCC[NH2+]C[C@@H]1Cc1cocn1 75121436 572823257 /nfs/dbraw/zinc/82/32/57/572823257.db2.gz RYKIFWQAMUZSMC-QMMMGPOBSA-N 0 0 194.234 0.786 10 0 ACAERN C[C@H](O)C[C@@H](C)Cc1cnn(C)n1 308140749 572823185 /nfs/dbraw/zinc/82/31/85/572823185.db2.gz STCABPOHPGWRMK-SFYZADRCSA-N 0 0 183.255 0.765 10 0 ACAERN CC(C)(C)OC(=O)O[C@H]1CNOC1 308139899 572823190 /nfs/dbraw/zinc/82/31/90/572823190.db2.gz HUXIQYWETHUONJ-LURJTMIESA-N 0 0 189.211 0.842 10 0 ACAERN Cc1nn2cccnc2c1C[NH3+] 71471005 572823221 /nfs/dbraw/zinc/82/32/21/572823221.db2.gz DPEBEFHUPNGPLJ-UHFFFAOYSA-N 0 0 162.196 0.496 10 0 ACAERN C[C@H](Cn1ccc([C@@H](C)O)c1)C(N)=O 85834494 572823297 /nfs/dbraw/zinc/82/32/97/572823297.db2.gz XWNGWPSVJQCSJA-HTQZYQBOSA-N 0 0 196.250 0.663 10 0 ACAERN O=C1CSCC[C@@]12CCCNC2=O 75125090 572827121 /nfs/dbraw/zinc/82/71/21/572827121.db2.gz IODQCBBVHFQWAK-VIFPVBQESA-N 0 0 199.275 0.589 10 0 ACAERN C[C@H](O)C[C@H](C)Cc1cnn(C)n1 308140750 572823352 /nfs/dbraw/zinc/82/33/52/572823352.db2.gz STCABPOHPGWRMK-YUMQZZPRSA-N 0 0 183.255 0.765 10 0 ACAERN Cc1n[nH]c(C)c1C[C@H]1COCC1=O 75121489 572823358 /nfs/dbraw/zinc/82/33/58/572823358.db2.gz JCRCHFFPULLVLL-QMMMGPOBSA-N 0 0 194.234 0.785 10 0 ACAERN Cn1ccc(C(=O)[O-])c1[C@@H]1CC[NH2+]C1 75121581 572823368 /nfs/dbraw/zinc/82/33/68/572823368.db2.gz SIEVGWQFEXPIMJ-SSDOTTSWSA-N 0 0 194.234 0.800 10 0 ACAERN Nc1cc2c(cc1O)NC(=O)CCN2 75120674 572823389 /nfs/dbraw/zinc/82/33/89/572823389.db2.gz JYDUSTJGOCQVCX-UHFFFAOYSA-N 0 0 193.206 0.729 10 0 ACAERN Cn1c(C(=O)[O-])cc2c1C[N@H+](C)CC2 75121600 572823423 /nfs/dbraw/zinc/82/34/23/572823423.db2.gz IKWLKJUIXPXYMF-UHFFFAOYSA-N 0 0 194.234 0.711 10 0 ACAERN COC(=O)c1c(C)nn2c1NCCC2 234605875 572823439 /nfs/dbraw/zinc/82/34/39/572823439.db2.gz JGXJEFNRRXGHJA-UHFFFAOYSA-N 0 0 195.222 0.794 10 0 ACAERN C[C@H]1C(=O)Nc2cc(C=O)oc2N1C 75121336 572823469 /nfs/dbraw/zinc/82/34/69/572823469.db2.gz TZDZGZZESNCIKF-YFKPBYRVSA-N 0 0 194.190 0.869 10 0 ACAERN C[C@@H]1Nc2cc(N)c(O)cc2NC1=O 75120671 572823474 /nfs/dbraw/zinc/82/34/74/572823474.db2.gz GUKFRCQQRGZOSL-BYPYZUCNSA-N 0 0 193.206 0.727 10 0 ACAERN C[C@@H](O)c1ccn(CCC(N)=O)c1 85834340 572823495 /nfs/dbraw/zinc/82/34/95/572823495.db2.gz UKDIGYNDLQIEIQ-SSDOTTSWSA-N 0 0 182.223 0.417 10 0 ACAERN CNC(=O)CCn1ccc([C@H](C)O)c1 85834582 572823501 /nfs/dbraw/zinc/82/35/01/572823501.db2.gz TZQNNCOPHLVIAH-QMMMGPOBSA-N 0 0 196.250 0.678 10 0 ACAERN O=C1CCC[NH2+]C[C@H]1Cc1cocn1 75121435 572823507 /nfs/dbraw/zinc/82/35/07/572823507.db2.gz RYKIFWQAMUZSMC-MRVPVSSYSA-N 0 0 194.234 0.786 10 0 ACAERN C[C@@H](O)c1ccn(CCCO)c1 85833834 572823530 /nfs/dbraw/zinc/82/35/30/572823530.db2.gz TWMQNNOTUZNULC-MRVPVSSYSA-N 0 0 169.224 0.924 10 0 ACAERN C[C@@H](O)C[C@H](C)Cc1cnn(C)n1 308140748 572823547 /nfs/dbraw/zinc/82/35/47/572823547.db2.gz STCABPOHPGWRMK-JGVFFNPUSA-N 0 0 183.255 0.765 10 0 ACAERN COC(=O)Cn1ccc([C@@H](C)O)c1 85834397 572823579 /nfs/dbraw/zinc/82/35/79/572823579.db2.gz VFZAOAIUGGZHIU-SSDOTTSWSA-N 0 0 183.207 0.714 10 0 ACAERN CC(C)(O)CCOC(=O)C1COC1 308139868 572823580 /nfs/dbraw/zinc/82/35/80/572823580.db2.gz HSMQDURGPAPONR-UHFFFAOYSA-N 0 0 188.223 0.337 10 0 ACAERN Cn1ccc([C@@H]2C[NH2+][C@@H](C(=O)[O-])C2)c1 75121536 572823585 /nfs/dbraw/zinc/82/35/85/572823585.db2.gz GFBWSECDRARROB-DTWKUNHWSA-N 0 0 194.234 0.555 10 0 ACAERN CC[C@@H](C)ONC(=O)N(C)OC 307947995 572823610 /nfs/dbraw/zinc/82/36/10/572823610.db2.gz LTTDQSUYUISOGQ-ZCFIWIBFSA-N 0 0 176.216 0.919 10 0 ACAERN C[NH2+][C@@H]1CSc2ccn(C)c2[C@H]1O 75124531 572824072 /nfs/dbraw/zinc/82/40/72/572824072.db2.gz VWVYDGUYPBDKNU-MUWHJKNJSA-N 0 0 198.291 0.752 10 0 ACAERN CC[C@@H](O)c1ccn(CC(N)=O)c1 85838852 572823630 /nfs/dbraw/zinc/82/36/30/572823630.db2.gz ZUZZVMMZJBGOJI-MRVPVSSYSA-N 0 0 182.223 0.417 10 0 ACAERN Cc1noc(C)c1C[C@H]1C[NH2+]CC1=O 75121458 572823673 /nfs/dbraw/zinc/82/36/73/572823673.db2.gz XQHYXZLRBJRNIL-QMMMGPOBSA-N 0 0 194.234 0.622 10 0 ACAERN CC(C)N(O)CC(=O)NC1CC1 307948477 572823688 /nfs/dbraw/zinc/82/36/88/572823688.db2.gz LWTSHIXAUAGIMA-UHFFFAOYSA-N 0 0 172.228 0.365 10 0 ACAERN Cc1nc(C[C@H]2C[NH2+]CCC2=O)co1 75121427 572823690 /nfs/dbraw/zinc/82/36/90/572823690.db2.gz NQAUJCWBXXILTC-QMMMGPOBSA-N 0 0 194.234 0.704 10 0 ACAERN C[C@H](CO)SCN1CCCC1=O 307949395 572823702 /nfs/dbraw/zinc/82/37/02/572823702.db2.gz MQTQLTCPLSYLPV-SSDOTTSWSA-N 0 0 189.280 0.680 10 0 ACAERN C[C@H](O)c1ccn(CCOCCO)c1 85833823 572824077 /nfs/dbraw/zinc/82/40/77/572824077.db2.gz RNWLKFMCFJQQKV-VIFPVBQESA-N 0 0 199.250 0.550 10 0 ACAERN C[C@@H]1C(=O)Nc2cc(C=O)oc2N1C 75121332 572823759 /nfs/dbraw/zinc/82/37/59/572823759.db2.gz TZDZGZZESNCIKF-RXMQYKEDSA-N 0 0 194.190 0.869 10 0 ACAERN Cc1nc(C[C@@H]2C[NH2+]CCC2=O)co1 75121425 572823765 /nfs/dbraw/zinc/82/37/65/572823765.db2.gz NQAUJCWBXXILTC-MRVPVSSYSA-N 0 0 194.234 0.704 10 0 ACAERN Cn1ccc([C@H]2C[NH2+][C@@H](C(=O)[O-])C2)c1 75121532 572824182 /nfs/dbraw/zinc/82/41/82/572824182.db2.gz GFBWSECDRARROB-RKDXNWHRSA-N 0 0 194.234 0.555 10 0 ACAERN Cn1ccc([C@@H]2C[NH2+][C@H](C(=O)[O-])C2)c1 75121544 572823884 /nfs/dbraw/zinc/82/38/84/572823884.db2.gz GFBWSECDRARROB-IUCAKERBSA-N 0 0 194.234 0.555 10 0 ACAERN C[NH2+][C@H]1CSc2ccn(C)c2[C@@H]1O 75124528 572823905 /nfs/dbraw/zinc/82/39/05/572823905.db2.gz VWVYDGUYPBDKNU-IMTBSYHQSA-N 0 0 198.291 0.752 10 0 ACAERN CNC(=O)CCn1ccc([C@@H](C)O)c1 85834586 572823841 /nfs/dbraw/zinc/82/38/41/572823841.db2.gz TZQNNCOPHLVIAH-MRVPVSSYSA-N 0 0 196.250 0.678 10 0 ACAERN Cn1cc(C=O)c(CN2CC(O)C2)c1 75121578 572823960 /nfs/dbraw/zinc/82/39/60/572823960.db2.gz ZBFGWZZCVKINBM-UHFFFAOYSA-N 0 0 194.234 0.014 10 0 ACAERN CN1CC(=O)[C@@H](Cc2cnn(C)c2)C1 75121005 572823962 /nfs/dbraw/zinc/82/39/62/572823962.db2.gz HWDQOVJVLUXYFL-VIFPVBQESA-N 0 0 193.250 0.093 10 0 ACAERN COC(=O)[C@]1(O)CCS[C@H]1C 234608033 572823976 /nfs/dbraw/zinc/82/39/76/572823976.db2.gz FQBBMQQZWDKCDW-FSPLSTOPSA-N 0 0 176.237 0.416 10 0 ACAERN Cc1cc(C[C@@H]2CN(C)CC2=O)no1 75121465 572823978 /nfs/dbraw/zinc/82/39/78/572823978.db2.gz RNDMPQWDYALSQQ-MRVPVSSYSA-N 0 0 194.234 0.656 10 0 ACAERN COC(C)(C)CNc1nnc(N)o1 234607989 572823987 /nfs/dbraw/zinc/82/39/87/572823987.db2.gz GNRXSLSCXQUHBQ-UHFFFAOYSA-N 0 0 186.215 0.489 10 0 ACAERN Cc1cc(C[C@@H]2CCNCC2=O)[nH]n1 75120956 572824017 /nfs/dbraw/zinc/82/40/17/572824017.db2.gz CHZMKVGEHBVTOI-QMMMGPOBSA-N 0 0 193.250 0.439 10 0 ACAERN CSCCCNC(=O)[C@@H]1CCO1 308140000 572824029 /nfs/dbraw/zinc/82/40/29/572824029.db2.gz GROAETMMBCYOCF-ZETCQYMHSA-N 0 0 189.280 0.645 10 0 ACAERN Cc1c2c(cn1C)CC[NH2+][C@@H]2C(=O)[O-] 75121552 572824034 /nfs/dbraw/zinc/82/40/34/572824034.db2.gz NKCGIVHZBLBNJY-VIFPVBQESA-N 0 0 194.234 0.605 10 0 ACAERN Cc1nc2ccc(F)cn2c1C(N)=O 71459838 572824035 /nfs/dbraw/zinc/82/40/35/572824035.db2.gz LRKZXCOWIDXTJB-UHFFFAOYSA-N 0 0 193.181 0.881 10 0 ACAERN CCNC(=O)Cn1ccc([C@@H](C)O)c1 85834403 572824087 /nfs/dbraw/zinc/82/40/87/572824087.db2.gz XAEXWHGHHDDJCV-MRVPVSSYSA-N 0 0 196.250 0.678 10 0 ACAERN CC[C@H](O)c1ccn(CC(N)=O)c1 85838848 572824122 /nfs/dbraw/zinc/82/41/22/572824122.db2.gz ZUZZVMMZJBGOJI-QMMMGPOBSA-N 0 0 182.223 0.417 10 0 ACAERN Cn1cc(C[C@H]2CCNCC2=O)cn1 75120993 572824156 /nfs/dbraw/zinc/82/41/56/572824156.db2.gz DRFQBZIMBMJAGT-SECBINFHSA-N 0 0 193.250 0.141 10 0 ACAERN CCNC(=O)Cn1ccc([C@H](C)O)c1 85834404 572824159 /nfs/dbraw/zinc/82/41/59/572824159.db2.gz XAEXWHGHHDDJCV-QMMMGPOBSA-N 0 0 196.250 0.678 10 0 ACAERN CCON(C)C(=O)CC[S@@](C)=O 308140585 572824170 /nfs/dbraw/zinc/82/41/70/572824170.db2.gz GZTWVFCCLFXJLG-GFCCVEGCSA-N 0 0 193.268 0.165 10 0 ACAERN CCc1nn2cccnc2c1C[NH3+] 71471028 572824202 /nfs/dbraw/zinc/82/42/02/572824202.db2.gz OAHJCQVZCOUCBQ-UHFFFAOYSA-N 0 0 176.223 0.750 10 0 ACAERN CN1CCC(=O)Nc2coc(C=O)c21 75121330 572824204 /nfs/dbraw/zinc/82/42/04/572824204.db2.gz GLPZMWOFFYJPDQ-UHFFFAOYSA-N 0 0 194.190 0.871 10 0 ACAERN Cn1ccc(C=O)c1CN1CC(O)C1 75121575 572824276 /nfs/dbraw/zinc/82/42/76/572824276.db2.gz MJZJMYFEZFBXPX-UHFFFAOYSA-N 0 0 194.234 0.014 10 0 ACAERN CN1CC(=O)[C@H](Cc2cnn(C)c2)C1 75121001 572824340 /nfs/dbraw/zinc/82/43/40/572824340.db2.gz HWDQOVJVLUXYFL-SECBINFHSA-N 0 0 193.250 0.093 10 0 ACAERN Cn1ccc(C(=O)[O-])c1[C@H]1CC[NH2+]C1 75121585 572824382 /nfs/dbraw/zinc/82/43/82/572824382.db2.gz SIEVGWQFEXPIMJ-ZETCQYMHSA-N 0 0 194.234 0.800 10 0 ACAERN C[C@H](O)c1ccn(C[C@@H](C)C(N)=O)c1 85834499 572824395 /nfs/dbraw/zinc/82/43/95/572824395.db2.gz XWNGWPSVJQCSJA-SFYZADRCSA-N 0 0 196.250 0.663 10 0 ACAERN Cc1c2c(cn1C)CC[NH2+][C@H]2C(=O)[O-] 75121557 572824400 /nfs/dbraw/zinc/82/44/00/572824400.db2.gz NKCGIVHZBLBNJY-SECBINFHSA-N 0 0 194.234 0.605 10 0 ACAERN C[C@H](CO)OC(=O)c1cnsn1 307949739 572824404 /nfs/dbraw/zinc/82/44/04/572824404.db2.gz MVRBKHAWXQWFCV-SCSAIBSYSA-N 0 0 188.208 0.076 10 0 ACAERN NC(=O)c1cccc(NCCCO)c1 236242762 572824407 /nfs/dbraw/zinc/82/44/07/572824407.db2.gz AWVOGDRKHRHKCD-UHFFFAOYSA-N 0 0 194.234 0.580 10 0 ACAERN O=S1(=O)CCC[C@@H](CCO)CC1 75120498 572824437 /nfs/dbraw/zinc/82/44/37/572824437.db2.gz XMLKJNPVUQSSFE-QMMMGPOBSA-N 0 0 192.280 0.584 10 0 ACAERN C[C@@H](O)c1ccn(CCOCCO)c1 85833825 572824448 /nfs/dbraw/zinc/82/44/48/572824448.db2.gz RNWLKFMCFJQQKV-SECBINFHSA-N 0 0 199.250 0.550 10 0 ACAERN C[C@@H]1CCN(c2ncccn2)C[C@H]1O 299891491 572827375 /nfs/dbraw/zinc/82/73/75/572827375.db2.gz VBDZGVJUEGWRDC-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN CCC(=O)c1ccn(CCC(N)=O)c1 85838433 572824510 /nfs/dbraw/zinc/82/45/10/572824510.db2.gz HMSKXQYRYKWRQG-UHFFFAOYSA-N 0 0 194.234 0.956 10 0 ACAERN NC(=O)Cn1ccc(C(=O)C2CC2)c1 85844366 572827598 /nfs/dbraw/zinc/82/75/98/572827598.db2.gz OPUIATSNMHXJSG-UHFFFAOYSA-N 0 0 192.218 0.566 10 0 ACAERN Cn1ccc([C@H]2C[NH2+][C@H](C(=O)[O-])C2)c1 75121539 572824538 /nfs/dbraw/zinc/82/45/38/572824538.db2.gz GFBWSECDRARROB-BDAKNGLRSA-N 0 0 194.234 0.555 10 0 ACAERN CCN(N[C@H](C)C(N)=O)C(C)C 307950659 572824566 /nfs/dbraw/zinc/82/45/66/572824566.db2.gz NVNGIXPAYYBAGE-SSDOTTSWSA-N 0 0 173.260 0.095 10 0 ACAERN C[C@H]1Nc2c(cc(C=O)n2C)NC1=O 75120662 572824578 /nfs/dbraw/zinc/82/45/78/572824578.db2.gz LEHGYKITKFJXQS-RXMQYKEDSA-N 0 0 193.206 0.590 10 0 ACAERN C[C@@H](Cn1ccc([C@@H](C)O)c1)C(N)=O 85834490 572824639 /nfs/dbraw/zinc/82/46/39/572824639.db2.gz XWNGWPSVJQCSJA-JGVFFNPUSA-N 0 0 196.250 0.663 10 0 ACAERN COCC(COC)O[C@H](C)C(C)=O 308140828 572824647 /nfs/dbraw/zinc/82/46/47/572824647.db2.gz LCGHVWWQWBVRBK-MRVPVSSYSA-N 0 0 190.239 0.642 10 0 ACAERN CC[C@@H](O)c1ccn(CCC(N)=O)c1 85839169 572824669 /nfs/dbraw/zinc/82/46/69/572824669.db2.gz LRCJDSNNQBYAIG-SECBINFHSA-N 0 0 196.250 0.807 10 0 ACAERN O=S1(=O)CCC[C@H](CCO)CC1 75120496 572824721 /nfs/dbraw/zinc/82/47/21/572824721.db2.gz XMLKJNPVUQSSFE-MRVPVSSYSA-N 0 0 192.280 0.584 10 0 ACAERN CC[C@@H](O)c1ccn(CCO)c1 85839079 572824737 /nfs/dbraw/zinc/82/47/37/572824737.db2.gz PRVJMDLGEPWIPW-SECBINFHSA-N 0 0 169.224 0.924 10 0 ACAERN OC1CCN(Cc2ncon2)CC1 49933691 572824760 /nfs/dbraw/zinc/82/47/60/572824760.db2.gz LGSXIPBOYWTCKS-UHFFFAOYSA-N 0 0 183.211 0.026 10 0 ACAERN CNC(=O)CCn1cccc1[C@@H](C)O 85833713 572824767 /nfs/dbraw/zinc/82/47/67/572824767.db2.gz VGCOTNOZZIMOLK-MRVPVSSYSA-N 0 0 196.250 0.678 10 0 ACAERN CC[C@H](O)c1ccn(CC(=O)NC)c1 85838950 572824782 /nfs/dbraw/zinc/82/47/82/572824782.db2.gz QKDAGPNBRKVCCR-VIFPVBQESA-N 0 0 196.250 0.678 10 0 ACAERN O=C([O-])[C@H]1CCC[C@@H]2CC[N@@H+]21 167806077 572824874 /nfs/dbraw/zinc/82/48/74/572824874.db2.gz BTGOJYRNZVRAIH-RNFRBKRXSA-N 0 0 155.197 0.698 10 0 ACAERN CCCCOC(=O)c1nc[nH]n1 307949714 572824927 /nfs/dbraw/zinc/82/49/27/572824927.db2.gz MTRVEYABNMAZGU-UHFFFAOYSA-N 0 0 169.184 0.762 10 0 ACAERN C[C@@H](O)c1ccn(CC(=O)N(C)C)c1 85833911 572824948 /nfs/dbraw/zinc/82/49/48/572824948.db2.gz BXMFYAJUGDNXPQ-MRVPVSSYSA-N 0 0 196.250 0.630 10 0 ACAERN CCC[N@H+](CC)CC(=O)[N-]OC 307950661 572825010 /nfs/dbraw/zinc/82/50/10/572825010.db2.gz NVOIJYQCXWTRCY-UHFFFAOYSA-N 0 0 174.244 0.396 10 0 ACAERN C[C@@H](O)COC(=O)CCC(F)F 307949715 572825049 /nfs/dbraw/zinc/82/50/49/572825049.db2.gz MTWGJQWRMWEXGK-RXMQYKEDSA-N 0 0 182.166 0.956 10 0 ACAERN CNC(=O)CCn1cccc1[C@H](C)O 85833711 572825059 /nfs/dbraw/zinc/82/50/59/572825059.db2.gz VGCOTNOZZIMOLK-QMMMGPOBSA-N 0 0 196.250 0.678 10 0 ACAERN CCC(=O)c1ccn(CC(N)=O)c1 85838347 572825084 /nfs/dbraw/zinc/82/50/84/572825084.db2.gz KLXAADBDXYZJAZ-UHFFFAOYSA-N 0 0 180.207 0.566 10 0 ACAERN C[C@H](O)c1ccn(CCCO)c1 85833833 572825097 /nfs/dbraw/zinc/82/50/97/572825097.db2.gz TWMQNNOTUZNULC-QMMMGPOBSA-N 0 0 169.224 0.924 10 0 ACAERN COC(=O)[C@]1(O)CCS[C@@H]1C 234608004 572825148 /nfs/dbraw/zinc/82/51/48/572825148.db2.gz FQBBMQQZWDKCDW-VDTYLAMSSA-N 0 0 176.237 0.416 10 0 ACAERN C[C@H](O)c1ccn(CCC(N)=O)c1 85834337 572825182 /nfs/dbraw/zinc/82/51/82/572825182.db2.gz UKDIGYNDLQIEIQ-ZETCQYMHSA-N 0 0 182.223 0.417 10 0 ACAERN CC(C)OCC(=O)NN1CCCC1 308140955 572825204 /nfs/dbraw/zinc/82/52/04/572825204.db2.gz IOTJYUPBFLUGOS-UHFFFAOYSA-N 0 0 186.255 0.538 10 0 ACAERN O=C([O-])[C@H](O)CC[NH2+]C1CCCC1 236535636 572825273 /nfs/dbraw/zinc/82/52/73/572825273.db2.gz XAASIXIFRDMIEH-MRVPVSSYSA-N 0 0 187.239 0.354 10 0 ACAERN CONC(=O)NOCCC1CC1 308140998 572825285 /nfs/dbraw/zinc/82/52/85/572825285.db2.gz HEYOPEMBSGFTNV-UHFFFAOYSA-N 0 0 174.200 0.579 10 0 ACAERN O=C([O-])[C@@H](O)CC[NH2+]C1CCCC1 236542742 572825362 /nfs/dbraw/zinc/82/53/62/572825362.db2.gz XAASIXIFRDMIEH-QMMMGPOBSA-N 0 0 187.239 0.354 10 0 ACAERN COCC[C@H](C)C(=O)N(C)OC 308141464 572825413 /nfs/dbraw/zinc/82/54/13/572825413.db2.gz HOSCVQMPWDTWIO-ZETCQYMHSA-N 0 0 175.228 0.679 10 0 ACAERN CC[C@@H](O)c1ccn(CC(=O)NC)c1 85838954 572825435 /nfs/dbraw/zinc/82/54/35/572825435.db2.gz QKDAGPNBRKVCCR-SECBINFHSA-N 0 0 196.250 0.678 10 0 ACAERN CCONC(=O)NO[C@H](C)CC 308141057 572826419 /nfs/dbraw/zinc/82/64/19/572826419.db2.gz HKLOEZUPJMISBC-ZCFIWIBFSA-N 0 0 176.216 0.967 10 0 ACAERN O=C([O-])/C=C/C[NH2+][C@@H]1CCCC[C@H]1O 236541826 572825458 /nfs/dbraw/zinc/82/54/58/572825458.db2.gz VYIFHWNZBWMDPX-PVNVNXCXSA-N 0 0 199.250 0.520 10 0 ACAERN NC(=S)NNCCc1ccccc1 238574420 572825460 /nfs/dbraw/zinc/82/54/60/572825460.db2.gz IKECNBLKXBWABS-UHFFFAOYSA-N 0 0 195.291 0.567 10 0 ACAERN CCCOCCNC(=O)CC 198968408 572825601 /nfs/dbraw/zinc/82/56/01/572825601.db2.gz RUIBKUROZGQBNX-UHFFFAOYSA-N 0 0 159.229 0.939 10 0 ACAERN C[C@H](O)c1ccn(CC(=O)N(C)C)c1 85833910 572825608 /nfs/dbraw/zinc/82/56/08/572825608.db2.gz BXMFYAJUGDNXPQ-QMMMGPOBSA-N 0 0 196.250 0.630 10 0 ACAERN C[C@@H](Cn1ccc([C@H](C)O)c1)C(N)=O 85834496 572825612 /nfs/dbraw/zinc/82/56/12/572825612.db2.gz XWNGWPSVJQCSJA-YUMQZZPRSA-N 0 0 196.250 0.663 10 0 ACAERN CCC(=O)c1ccn(CC(=O)NC)c1 85838391 572825625 /nfs/dbraw/zinc/82/56/25/572825625.db2.gz MMKAPLIOWHRUQF-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN O=C1CCSC[C@@]12CCCNC2=O 75125084 572825671 /nfs/dbraw/zinc/82/56/71/572825671.db2.gz PAGYANDVOHBHHZ-VIFPVBQESA-N 0 0 199.275 0.589 10 0 ACAERN C[C@H](O)COC(=O)CCC(F)F 307949716 572825673 /nfs/dbraw/zinc/82/56/73/572825673.db2.gz MTWGJQWRMWEXGK-YFKPBYRVSA-N 0 0 182.166 0.956 10 0 ACAERN COC(=O)Cn1ccc([C@H](C)O)c1 85834394 572825739 /nfs/dbraw/zinc/82/57/39/572825739.db2.gz VFZAOAIUGGZHIU-ZETCQYMHSA-N 0 0 183.207 0.714 10 0 ACAERN O=C1C[C@H](O)CN1CCOCC1CC1 236528460 572825814 /nfs/dbraw/zinc/82/58/14/572825814.db2.gz YWRRLAQTJTZPDR-VIFPVBQESA-N 0 0 199.250 0.006 10 0 ACAERN O=C([O-])C[C@@H](O)C[NH2+][C@@H]1CC=CCC1 236531559 572825819 /nfs/dbraw/zinc/82/58/19/572825819.db2.gz FVAYSFDQIQEROY-RKDXNWHRSA-N 0 0 199.250 0.520 10 0 ACAERN O=Cc1cc([C@@H]2CC[S@](=O)C2)on1 75124915 572825881 /nfs/dbraw/zinc/82/58/81/572825881.db2.gz YVWGKWSZDMDDGG-CAAJLBCPSA-N 0 0 199.231 0.723 10 0 ACAERN O=C([O-])C[C@H](O)C[NH2+][C@@H]1CC=CCC1 236535842 572825906 /nfs/dbraw/zinc/82/59/06/572825906.db2.gz FVAYSFDQIQEROY-BDAKNGLRSA-N 0 0 199.250 0.520 10 0 ACAERN Cc1cnc([C@H]([NH3+])CC(=O)[O-])cc1N 713761804 572825949 /nfs/dbraw/zinc/82/59/49/572825949.db2.gz XZYIQGWWFVNQRK-SSDOTTSWSA-N 0 0 195.222 0.447 10 0 ACAERN O=Cc1cnoc1[C@H]1CC[S@@](=O)C1 75124901 572825962 /nfs/dbraw/zinc/82/59/62/572825962.db2.gz ROIFRJPBQSUHKU-IYQDAUBNSA-N 0 0 199.231 0.723 10 0 ACAERN Cc1c[nH]nc1[C@H]1C[S@@](=O)CCN1 75125150 572826019 /nfs/dbraw/zinc/82/60/19/572826019.db2.gz OATNSDZDEKRUKZ-FUXBKTLASA-N 0 0 199.279 0.111 10 0 ACAERN O=C([O-])C[C@H]1C[NH+]2CCC(CC2)[C@H]1O 75124982 572826121 /nfs/dbraw/zinc/82/61/21/572826121.db2.gz LHWALHZKCXBRID-WCBMZHEXSA-N 0 0 199.250 0.164 10 0 ACAERN O=Cc1cnoc1[C@@H]1CC[S@](=O)C1 75124904 572826185 /nfs/dbraw/zinc/82/61/85/572826185.db2.gz ROIFRJPBQSUHKU-CAAJLBCPSA-N 0 0 199.231 0.723 10 0 ACAERN CCCC(=O)OCCC(=O)NC 307950047 572826202 /nfs/dbraw/zinc/82/62/02/572826202.db2.gz NIANORNTEFPZPH-UHFFFAOYSA-N 0 0 173.212 0.466 10 0 ACAERN O[C@H]1CCCN(Cc2ncon2)C1 49934006 572826219 /nfs/dbraw/zinc/82/62/19/572826219.db2.gz RACJQMIMHSWZCG-ZETCQYMHSA-N 0 0 183.211 0.026 10 0 ACAERN O=Cc1cc([C@H]2CC[S@@](=O)C2)on1 75124913 572826275 /nfs/dbraw/zinc/82/62/75/572826275.db2.gz YVWGKWSZDMDDGG-IYQDAUBNSA-N 0 0 199.231 0.723 10 0 ACAERN C[C@@H](CO)OC(=O)c1cnsn1 307949738 572826293 /nfs/dbraw/zinc/82/62/93/572826293.db2.gz MVRBKHAWXQWFCV-BYPYZUCNSA-N 0 0 188.208 0.076 10 0 ACAERN O=Cc1cnoc1[C@@H]1CC[S@@](=O)C1 75124897 572826318 /nfs/dbraw/zinc/82/63/18/572826318.db2.gz ROIFRJPBQSUHKU-UANNBLPKSA-N 0 0 199.231 0.723 10 0 ACAERN C[C@H]1[C@H](CC(=O)[O-])C(=O)C[C@@H](C)[N@H+]1C 75124969 572826354 /nfs/dbraw/zinc/82/63/54/572826354.db2.gz XESWNAHOZNLUIL-CSMHCCOUSA-N 0 0 199.250 0.759 10 0 ACAERN OCCn1ccc([C@H](O)C2CC2)c1 85844956 572827784 /nfs/dbraw/zinc/82/77/84/572827784.db2.gz ZWTNYENEDYQFTG-SNVBAGLBSA-N 0 0 181.235 0.924 10 0 ACAERN CC1(COC(=O)C(F)F)COC1 307950301 572826460 /nfs/dbraw/zinc/82/64/60/572826460.db2.gz NRJOGMGLWINNRI-UHFFFAOYSA-N 0 0 180.150 0.831 10 0 ACAERN C[C@H]1CCN(c2ncccn2)C[C@H]1O 299891490 572826465 /nfs/dbraw/zinc/82/64/65/572826465.db2.gz VBDZGVJUEGWRDC-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN Cc1cnc([C@@H]([NH3+])CC(=O)[O-])cc1N 713761811 572826486 /nfs/dbraw/zinc/82/64/86/572826486.db2.gz XZYIQGWWFVNQRK-ZETCQYMHSA-N 0 0 195.222 0.447 10 0 ACAERN C[C@H]1[C@@H](CC(=O)[O-])C(=O)C[C@@H](C)[N@H+]1C 75124966 572826506 /nfs/dbraw/zinc/82/65/06/572826506.db2.gz XESWNAHOZNLUIL-GJMOJQLCSA-N 0 0 199.250 0.759 10 0 ACAERN O=Cc1c[nH]c2c1CS(=O)(=O)CC2 75124887 572826524 /nfs/dbraw/zinc/82/65/24/572826524.db2.gz IYTHDLURCXSKAC-UHFFFAOYSA-N 0 0 199.231 0.298 10 0 ACAERN Cc1nc(C=O)cc(CC[NH+](C)C)n1 107136631 572826558 /nfs/dbraw/zinc/82/65/58/572826558.db2.gz HAJWLDTYNXIWKZ-UHFFFAOYSA-N 0 0 193.250 0.702 10 0 ACAERN Cc1c(C(=O)[O-])[nH]c2c1C[C@@H]([NH3+])CC2 107137308 572826568 /nfs/dbraw/zinc/82/65/68/572826568.db2.gz BJVGSOUSHPPWEU-LURJTMIESA-N 0 0 194.234 0.837 10 0 ACAERN Cc1c[nH]nc1[C@@H]1C[S@@](=O)CCN1 75125147 572826590 /nfs/dbraw/zinc/82/65/90/572826590.db2.gz OATNSDZDEKRUKZ-WPPNPWJKSA-N 0 0 199.279 0.111 10 0 ACAERN CC(C)(C)OC(=O)[C@H](O)CCCO 167839986 572826635 /nfs/dbraw/zinc/82/66/35/572826635.db2.gz SXMAMFHZUSNTNZ-SSDOTTSWSA-N 0 0 190.239 0.462 10 0 ACAERN Cc1n[nH]cc1[C@@H]1C[S@@](=O)CCN1 75125157 572826650 /nfs/dbraw/zinc/82/66/50/572826650.db2.gz HQLYKHQARRJARC-ISVAXAHUSA-N 0 0 199.279 0.111 10 0 ACAERN CNC(=O)[C@@H](C)OC(=O)C1CC1 308141077 572826653 /nfs/dbraw/zinc/82/66/53/572826653.db2.gz HMFNADAFHGKUGA-RXMQYKEDSA-N 0 0 171.196 0.074 10 0 ACAERN CC(C)[C@H](O)c1ccn(CC(N)=O)c1 85843138 572826661 /nfs/dbraw/zinc/82/66/61/572826661.db2.gz BJSOCJGWSKHAIN-JTQLQIEISA-N 0 0 196.250 0.663 10 0 ACAERN NC(=O)Cn1ccc([C@H](O)C2CC2)c1 85844821 572826677 /nfs/dbraw/zinc/82/66/77/572826677.db2.gz JVVGSVALDHWMFX-SNVBAGLBSA-N 0 0 194.234 0.417 10 0 ACAERN COC1CC(C(=O)[O-])([NH+]2CCCC2)C1 234608245 572826685 /nfs/dbraw/zinc/82/66/85/572826685.db2.gz WQGOHBUNRBCXEK-UHFFFAOYSA-N 0 0 199.250 0.714 10 0 ACAERN CC[C@H](C)N(OC)C(=O)NOC 307949720 572826778 /nfs/dbraw/zinc/82/67/78/572826778.db2.gz MUGCGGKRYZRQKZ-LURJTMIESA-N 0 0 176.216 0.919 10 0 ACAERN Cc1n[nH]cc1[C@H]1C[S@](=O)CCN1 75125168 572826784 /nfs/dbraw/zinc/82/67/84/572826784.db2.gz HQLYKHQARRJARC-OQPBUACISA-N 0 0 199.279 0.111 10 0 ACAERN C[N@@H+]1CCCC(=O)[C@H](CCC(=O)[O-])C1 75125005 572826862 /nfs/dbraw/zinc/82/68/62/572826862.db2.gz QLQAQLVNVJGRJH-MRVPVSSYSA-N 0 0 199.250 0.762 10 0 ACAERN NC(=O)Cn1ccc([C@@H](O)C2CC2)c1 85844829 572827806 /nfs/dbraw/zinc/82/78/06/572827806.db2.gz JVVGSVALDHWMFX-JTQLQIEISA-N 0 0 194.234 0.417 10 0 ACAERN O[C@@H](C[NH2+][C@H]1CCC[C@@H]1O)C(F)F 236532686 572826907 /nfs/dbraw/zinc/82/69/07/572826907.db2.gz FQUVFDSARWHLPR-ACZMJKKPSA-N 0 0 195.209 0.115 10 0 ACAERN C[N@@H+]1CCCC(=O)[C@@H](CCC(=O)[O-])C1 75125009 572826919 /nfs/dbraw/zinc/82/69/19/572826919.db2.gz QLQAQLVNVJGRJH-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN COCC(COC)O[C@@H](C)C(C)=O 308140829 572827013 /nfs/dbraw/zinc/82/70/13/572827013.db2.gz LCGHVWWQWBVRBK-QMMMGPOBSA-N 0 0 190.239 0.642 10 0 ACAERN O=Cc1cc2n(c1)CCCS2(=O)=O 75124881 572827021 /nfs/dbraw/zinc/82/70/21/572827021.db2.gz BEVIDVCCNBAYNM-UHFFFAOYSA-N 0 0 199.231 0.478 10 0 ACAERN COc1ccc(NCCO)nc1 234860230 572827054 /nfs/dbraw/zinc/82/70/54/572827054.db2.gz JIIARVAQLDHJTP-UHFFFAOYSA-N 0 0 168.196 0.494 10 0 ACAERN CCN(CC(F)F)[C@H]1C[C@@H]1CO 307950897 572827826 /nfs/dbraw/zinc/82/78/26/572827826.db2.gz NZJJKPYVEZWWTA-RQJHMYQMSA-N 0 0 179.210 0.954 10 0 ACAERN O=Cc1cc([C@@H]2CC[S@@](=O)C2)on1 75124911 572827232 /nfs/dbraw/zinc/82/72/32/572827232.db2.gz YVWGKWSZDMDDGG-UANNBLPKSA-N 0 0 199.231 0.723 10 0 ACAERN CN1CCN(c2ccc(N)cn2)C1=O 71478734 572827266 /nfs/dbraw/zinc/82/72/66/572827266.db2.gz IWHYJJDPQIWCOH-UHFFFAOYSA-N 0 0 192.222 0.536 10 0 ACAERN C[N@H+]1CCC(=O)[C@H](CCC(=O)[O-])CC1 75125016 572827272 /nfs/dbraw/zinc/82/72/72/572827272.db2.gz ODWDIUDZYJUOMG-MRVPVSSYSA-N 0 0 199.250 0.762 10 0 ACAERN CC(C)C(=O)c1ccn(CC(N)=O)c1 85842649 572827306 /nfs/dbraw/zinc/82/73/06/572827306.db2.gz GYZJTSLEHHYUIJ-UHFFFAOYSA-N 0 0 194.234 0.812 10 0 ACAERN O=Cc1cc([C@H]2CC[S@](=O)C2)on1 75124919 572827347 /nfs/dbraw/zinc/82/73/47/572827347.db2.gz YVWGKWSZDMDDGG-DAZKTRTLSA-N 0 0 199.231 0.723 10 0 ACAERN COC(=O)[C@H](C)Nn1cccc1 85829137 572827406 /nfs/dbraw/zinc/82/74/06/572827406.db2.gz JAYCVMBHKXYTLQ-ZETCQYMHSA-N 0 0 168.196 0.593 10 0 ACAERN O=C([O-])C[C@@H]1C[NH+]2CCC(CC2)[C@@H]1O 75124972 572827430 /nfs/dbraw/zinc/82/74/30/572827430.db2.gz LHWALHZKCXBRID-SCZZXKLOSA-N 0 0 199.250 0.164 10 0 ACAERN Cc1c[nH]nc1[C@H]1C[S@](=O)CCN1 75125156 572827471 /nfs/dbraw/zinc/82/74/71/572827471.db2.gz OATNSDZDEKRUKZ-UHLUBPPHSA-N 0 0 199.279 0.111 10 0 ACAERN CC[C@@H]1C(=O)NN[C@@H]1c1nccs1 714342812 572827477 /nfs/dbraw/zinc/82/74/77/572827477.db2.gz JTMZDGUEMAMAJJ-WDSKDSINSA-N 0 0 197.263 0.845 10 0 ACAERN CC(C)(C)C1NC(=O)NC1=O 198875724 572827549 /nfs/dbraw/zinc/82/75/49/572827549.db2.gz RQWXLSZHJXZCCB-UHFFFAOYSA-N 0 0 156.185 0.706 10 0 ACAERN O=C1CSCC[C@]12CCCNC2=O 75125093 572827634 /nfs/dbraw/zinc/82/76/34/572827634.db2.gz IODQCBBVHFQWAK-SECBINFHSA-N 0 0 199.275 0.589 10 0 ACAERN O[C@@H]1CCCN(Cc2ncon2)C1 49934007 572827642 /nfs/dbraw/zinc/82/76/42/572827642.db2.gz RACJQMIMHSWZCG-SSDOTTSWSA-N 0 0 183.211 0.026 10 0 ACAERN COC(=O)[C@@H](C)Nn1cccc1 85829138 572827653 /nfs/dbraw/zinc/82/76/53/572827653.db2.gz JAYCVMBHKXYTLQ-SSDOTTSWSA-N 0 0 168.196 0.593 10 0 ACAERN CCON(C)C(=O)c1cnon1 308141517 572827683 /nfs/dbraw/zinc/82/76/83/572827683.db2.gz HRLMZAQDYMQOHB-UHFFFAOYSA-N 0 0 171.156 0.093 10 0 ACAERN CC[S@@](=N)(=O)N1CC(C)(O)C1 404768925 572828040 /nfs/dbraw/zinc/82/80/40/572828040.db2.gz VCXMNCGXJOGKPG-NSHDSACASA-N 0 0 178.257 0.035 10 0 ACAERN OCCn1ccc([C@@H](O)C2CC2)c1 85844959 572828174 /nfs/dbraw/zinc/82/81/74/572828174.db2.gz ZWTNYENEDYQFTG-JTQLQIEISA-N 0 0 181.235 0.924 10 0 ACAERN O=C([O-])C[C@H]1C[NH+]2CCC(CC2)[C@@H]1O 75124978 572828210 /nfs/dbraw/zinc/82/82/10/572828210.db2.gz LHWALHZKCXBRID-WPRPVWTQSA-N 0 0 199.250 0.164 10 0 ACAERN OC[C@H]1CCCN(Cc2ncon2)C1 49934011 572828241 /nfs/dbraw/zinc/82/82/41/572828241.db2.gz CKUHHDGMAJXFPS-QMMMGPOBSA-N 0 0 197.238 0.274 10 0 ACAERN O[C@@H](Cc1nccs1)[C@@H](O)C1CC1 236528707 572828340 /nfs/dbraw/zinc/82/83/40/572828340.db2.gz VJTLZSXUSPROPK-CBAPKCEASA-N 0 0 199.275 0.817 10 0 ACAERN [NH3+][C@@H](CCc1c[nH]cn1)CC(=O)[O-] 238569407 572828624 /nfs/dbraw/zinc/82/86/24/572828624.db2.gz NEOVKYIQIYKIAA-LURJTMIESA-N 0 0 183.211 0.144 10 0 ACAERN CC(C)[C@@H](CO)C(=O)OCCCO 308142031 572828402 /nfs/dbraw/zinc/82/84/02/572828402.db2.gz JGZRUPZIZCODSV-MRVPVSSYSA-N 0 0 190.239 0.177 10 0 ACAERN O[C@@H](Cc1nccs1)[C@H](O)C1CC1 236528892 572828416 /nfs/dbraw/zinc/82/84/16/572828416.db2.gz VJTLZSXUSPROPK-IONNQARKSA-N 0 0 199.275 0.817 10 0 ACAERN CCC[C@H](O)c1ccn(CC(N)=O)c1 85841369 572828457 /nfs/dbraw/zinc/82/84/57/572828457.db2.gz FIGODZGWMZZUHS-VIFPVBQESA-N 0 0 196.250 0.807 10 0 ACAERN CC(=O)CCNC(=O)[C@@H]1CCCO1 71486322 572828536 /nfs/dbraw/zinc/82/85/36/572828536.db2.gz YWBPSOIJXLKLAC-QMMMGPOBSA-N 0 0 185.223 0.261 10 0 ACAERN Cc1ncc([C@H]2CC(=O)N[C@H]2C)n1C 689712091 572828572 /nfs/dbraw/zinc/82/85/72/572828572.db2.gz FFSLREIDVPLVPL-XPUUQOCRSA-N 0 0 193.250 0.721 10 0 ACAERN COCCCC1(O)COCCOC1 308142041 572828585 /nfs/dbraw/zinc/82/85/85/572828585.db2.gz LTXMZCFQOHRKCV-UHFFFAOYSA-N 0 0 190.239 0.191 10 0 ACAERN Cc1c[nH]nc1[C@@H]1C[S@](=O)CCN1 75125153 572828665 /nfs/dbraw/zinc/82/86/65/572828665.db2.gz OATNSDZDEKRUKZ-CPFSXVBKSA-N 0 0 199.279 0.111 10 0 ACAERN CCC[C@@H](O)c1ccn(CC(N)=O)c1 85841373 572828670 /nfs/dbraw/zinc/82/86/70/572828670.db2.gz FIGODZGWMZZUHS-SECBINFHSA-N 0 0 196.250 0.807 10 0 ACAERN CCCC(=O)c1ccn(CC(N)=O)c1 85840955 572828688 /nfs/dbraw/zinc/82/86/88/572828688.db2.gz CTSQOMHKPGKXJD-UHFFFAOYSA-N 0 0 194.234 0.956 10 0 ACAERN CC[C@@H]1C(=O)NN[C@H]1c1nccs1 714342806 572828784 /nfs/dbraw/zinc/82/87/84/572828784.db2.gz JTMZDGUEMAMAJJ-NTSWFWBYSA-N 0 0 197.263 0.845 10 0 ACAERN CO[C@H](C)CN1C(=O)[C@H](C)N[C@H]1C 299892448 572828887 /nfs/dbraw/zinc/82/88/87/572828887.db2.gz WZPZDCQPMHXGTJ-GJMOJQLCSA-N 0 0 186.255 0.188 10 0 ACAERN CC[C@H]1C(=O)NN[C@H]1c1nccs1 714342808 572828922 /nfs/dbraw/zinc/82/89/22/572828922.db2.gz JTMZDGUEMAMAJJ-PHDIDXHHSA-N 0 0 197.263 0.845 10 0 ACAERN CC(C)[C@@H](O)c1ccn(CC(N)=O)c1 85843141 572828991 /nfs/dbraw/zinc/82/89/91/572828991.db2.gz BJSOCJGWSKHAIN-SNVBAGLBSA-N 0 0 196.250 0.663 10 0 ACAERN CC(=O)CCNC(=O)[C@H]1CCCO1 71486324 572829176 /nfs/dbraw/zinc/82/91/76/572829176.db2.gz YWBPSOIJXLKLAC-MRVPVSSYSA-N 0 0 185.223 0.261 10 0 ACAERN CCN(CC(F)F)[C@@H]1C[C@@H]1CO 307950892 572829446 /nfs/dbraw/zinc/82/94/46/572829446.db2.gz NZJJKPYVEZWWTA-RNFRBKRXSA-N 0 0 179.210 0.954 10 0 ACAERN [NH3+]C/C=C\CCC(=O)[O-] 199055775 572829544 /nfs/dbraw/zinc/82/95/44/572829544.db2.gz ZGIRZMWCZGOTIS-IWQZZHSRSA-N 0 0 129.159 0.366 10 0 ACAERN CC[C@H]1C(=O)NN[C@@H]1c1nccs1 714342810 572829559 /nfs/dbraw/zinc/82/95/59/572829559.db2.gz JTMZDGUEMAMAJJ-RITPCOANSA-N 0 0 197.263 0.845 10 0 ACAERN CCC(=O)NCC(=O)OCCF 307951153 572829630 /nfs/dbraw/zinc/82/96/30/572829630.db2.gz ODZVDOYYIVABCO-UHFFFAOYSA-N 0 0 177.175 0.025 10 0 ACAERN O=C1CC(=O)C2(CCCC2)CN1 107121156 572829632 /nfs/dbraw/zinc/82/96/32/572829632.db2.gz GJISHTRXYXCJKV-UHFFFAOYSA-N 0 0 167.208 0.636 10 0 ACAERN Cc1cc(-n2ncc(N)c2C)ncn1 49960919 572829808 /nfs/dbraw/zinc/82/98/08/572829808.db2.gz KFHIITLMUAVKJS-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC(=O)CCOC(=O)c1cocn1 308142014 572829822 /nfs/dbraw/zinc/82/98/22/572829822.db2.gz JGQRSBLUABJODM-UHFFFAOYSA-N 0 0 183.163 0.811 10 0 ACAERN CC(=O)CCNC(=O)C1CCC1 71486440 572829843 /nfs/dbraw/zinc/82/98/43/572829843.db2.gz MWIWKPDANNPNLR-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN C[NH+](C)CCn1ccc(C(=O)[O-])c1 85846472 572829919 /nfs/dbraw/zinc/82/99/19/572829919.db2.gz FFPSCZSJBMOXAW-UHFFFAOYSA-N 0 0 182.223 0.748 10 0 ACAERN O[C@@H](C1CC1)[C@H](O)Cc1ccco1 236547716 572829950 /nfs/dbraw/zinc/82/99/50/572829950.db2.gz GFQXGWJNQDJPCS-ZJUUUORDSA-N 0 0 182.219 0.954 10 0 ACAERN O[C@@H](C1CC1)[C@H](O)Cc1ccccn1 236545109 572829974 /nfs/dbraw/zinc/82/99/74/572829974.db2.gz ARCGLNVDBKNZRQ-MNOVXSKESA-N 0 0 193.246 0.756 10 0 ACAERN O=C([O-])/C=C/C[NH2+]C[C@@H]1CCC[C@H]1O 236540595 572830005 /nfs/dbraw/zinc/83/00/05/572830005.db2.gz DVEMRIINRSHRKX-DMJFMDCBSA-N 0 0 199.250 0.378 10 0 ACAERN Cc1ccc(-n2ncc(N)c2C)nn1 49961184 572830007 /nfs/dbraw/zinc/83/00/07/572830007.db2.gz ZYJLUWKMLHCJSO-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=C([O-])[C@H](O)CC[NH+]1CCCCC1 236555922 572830034 /nfs/dbraw/zinc/83/00/34/572830034.db2.gz NKVIZZOXIIAKFY-MRVPVSSYSA-N 0 0 187.239 0.308 10 0 ACAERN CC(C)OC(=O)N(C)[C@H](C)C(N)=O 198973011 572830095 /nfs/dbraw/zinc/83/00/95/572830095.db2.gz KPCRXECENGJOOD-ZCFIWIBFSA-N 0 0 188.227 0.337 10 0 ACAERN Cc1ccc(-n2nc(N)cc2N)nn1 49961186 572830119 /nfs/dbraw/zinc/83/01/19/572830119.db2.gz PGFPUJPYNZUKAW-UHFFFAOYSA-N 0 0 190.210 0.135 10 0 ACAERN CC(C)[C@H](CO)C(=O)OCCCO 308142033 572830120 /nfs/dbraw/zinc/83/01/20/572830120.db2.gz JGZRUPZIZCODSV-QMMMGPOBSA-N 0 0 190.239 0.177 10 0 ACAERN O[C@H](CNCc1cnco1)C(F)F 236554661 572830221 /nfs/dbraw/zinc/83/02/21/572830221.db2.gz JNJBWXCCUJCWOY-ZCFIWIBFSA-N 0 0 192.165 0.390 10 0 ACAERN CCON[C@H](C)c1nc(C)no1 308141963 572830155 /nfs/dbraw/zinc/83/01/55/572830155.db2.gz HYFWWDGSPHKSNI-RXMQYKEDSA-N 0 0 171.200 0.980 10 0 ACAERN O[C@H](Cc1ccncc1)[C@H](O)C1CC1 236551003 572830187 /nfs/dbraw/zinc/83/01/87/572830187.db2.gz ZIKMYRIHDGFEHF-GHMZBOCLSA-N 0 0 193.246 0.756 10 0 ACAERN CC[C@H](O)CCCc1cnn(C)n1 308141545 572830219 /nfs/dbraw/zinc/83/02/19/572830219.db2.gz UGDXFMFYVACHLC-VIFPVBQESA-N 0 0 183.255 0.909 10 0 ACAERN COCC(=O)OC1CC(OC)C1 308141936 572830370 /nfs/dbraw/zinc/83/03/70/572830370.db2.gz HXPZPOLITKNNTP-UHFFFAOYSA-N 0 0 174.196 0.353 10 0 ACAERN COc1ccc([C@H](C)O)nn1 234862195 572830300 /nfs/dbraw/zinc/83/03/00/572830300.db2.gz VHQFZPXMFZZAAI-YFKPBYRVSA-N 0 0 154.169 0.539 10 0 ACAERN O=Cc1ccc(OCCCO)o1 85873954 572830344 /nfs/dbraw/zinc/83/03/44/572830344.db2.gz GXXWFXHOQBPKGX-UHFFFAOYSA-N 0 0 170.164 0.853 10 0 ACAERN CCOC(=O)CC[C@@H](O)COC 118440921 572834356 /nfs/dbraw/zinc/83/43/56/572834356.db2.gz WKQBXFCRLVTYMN-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN O[C@@H](Cc1ccccn1)[C@@H](O)C1CC1 236544408 572830557 /nfs/dbraw/zinc/83/05/57/572830557.db2.gz ARCGLNVDBKNZRQ-QWRGUYRKSA-N 0 0 193.246 0.756 10 0 ACAERN O=C([O-])C[C@H](O)C[NH2+]CCC1CC1 236554613 572830592 /nfs/dbraw/zinc/83/05/92/572830592.db2.gz SSFOPNFUAOPXAC-QMMMGPOBSA-N 0 0 187.239 0.212 10 0 ACAERN O[C@@H](Cc1ccccn1)[C@H](O)C1CC1 236544586 572830671 /nfs/dbraw/zinc/83/06/71/572830671.db2.gz ARCGLNVDBKNZRQ-WDEREUQCSA-N 0 0 193.246 0.756 10 0 ACAERN O[C@H](Cc1ccccn1)[C@H](O)C1CC1 236545299 572830858 /nfs/dbraw/zinc/83/08/58/572830858.db2.gz ARCGLNVDBKNZRQ-GHMZBOCLSA-N 0 0 193.246 0.756 10 0 ACAERN O[C@@H](C1CC1)[C@H](O)Cc1ccoc1 236552850 572830868 /nfs/dbraw/zinc/83/08/68/572830868.db2.gz QJRNKPFKYSZVBY-ZJUUUORDSA-N 0 0 182.219 0.954 10 0 ACAERN CS[C@]1([C@H](C)O)CCC[S@@]1=O 211044624 572830938 /nfs/dbraw/zinc/83/09/38/572830938.db2.gz LOWSAASUWFKWAA-CVJICSNFSA-N 0 0 194.321 0.969 10 0 ACAERN COCC(=O)N(C)C1CCC(=O)CC1 85871299 572830950 /nfs/dbraw/zinc/83/09/50/572830950.db2.gz DLMOGWIWJFYOBP-UHFFFAOYSA-N 0 0 199.250 0.603 10 0 ACAERN CCOC(=O)Cc1cccc[n+]1[O-] 118245303 572830952 /nfs/dbraw/zinc/83/09/52/572830952.db2.gz DMYXYIZPMFVRNO-UHFFFAOYSA-N 0 0 181.191 0.426 10 0 ACAERN O[C@@H](C1CC1)[C@H](O)Cc1cccnc1 236546561 572831250 /nfs/dbraw/zinc/83/12/50/572831250.db2.gz BZIAYKXLAGPSOO-MNOVXSKESA-N 0 0 193.246 0.756 10 0 ACAERN CC(C)[C@@H](F)C(=O)NCC[C@@H](C)O 308142875 572831280 /nfs/dbraw/zinc/83/12/80/572831280.db2.gz JRGVOFXFOMGKPZ-HTQZYQBOSA-N 0 0 191.246 0.868 10 0 ACAERN COCC1(C)CN(C(=O)NOC)C1 308142497 572831303 /nfs/dbraw/zinc/83/13/03/572831303.db2.gz AGUZAVFYTJQSRZ-UHFFFAOYSA-N 0 0 188.227 0.226 10 0 ACAERN c1cc([C@H]2COCC[NH2+]2)c[nH]1 71495436 572831309 /nfs/dbraw/zinc/83/13/09/572831309.db2.gz UKUIOIPQORQJGJ-MRVPVSSYSA-N 0 0 152.197 0.676 10 0 ACAERN COC(=O)[C@@]1(N)CCCC[C@@H]1OC 234861311 572831324 /nfs/dbraw/zinc/83/13/24/572831324.db2.gz KSQOFHBOFXUKLF-IONNQARKSA-N 0 0 187.239 0.446 10 0 ACAERN Cc1cc(-n2cccn2)ncn1 49960902 572831354 /nfs/dbraw/zinc/83/13/54/572831354.db2.gz PTHMTAHQGFZCEI-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CC(C)[C@H](F)C(=O)NCC[C@@H](C)O 308142880 572831412 /nfs/dbraw/zinc/83/14/12/572831412.db2.gz JRGVOFXFOMGKPZ-SFYZADRCSA-N 0 0 191.246 0.868 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]C[C@@H](O)C1CC1 236539214 572831435 /nfs/dbraw/zinc/83/14/35/572831435.db2.gz RYKCTRNAFICILV-HRDYMLBCSA-N 0 0 199.250 0.210 10 0 ACAERN CCCC1(C(=O)N[C@@H]2C[C@@H]2[NH3+])CC1 308142378 572831485 /nfs/dbraw/zinc/83/14/85/572831485.db2.gz MCLBHHGCPBDUBQ-JGVFFNPUSA-N 0 0 182.267 0.783 10 0 ACAERN CO[C@@H](C)CCC(=O)OCCO 308142605 572831558 /nfs/dbraw/zinc/83/15/58/572831558.db2.gz IBRZSOFRPAGFOM-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN CCCC1(C(=O)N[C@@H]2C[C@H]2[NH3+])CC1 308142374 572831582 /nfs/dbraw/zinc/83/15/82/572831582.db2.gz MCLBHHGCPBDUBQ-HTQZYQBOSA-N 0 0 182.267 0.783 10 0 ACAERN O=C([O-])C[C@H](O)C[NH2+]Cc1ccoc1 236553892 572831600 /nfs/dbraw/zinc/83/16/00/572831600.db2.gz ZOZKKZRMDGKADF-QMMMGPOBSA-N 0 0 199.206 0.205 10 0 ACAERN CCC1(COCCCO)COC1 118346926 572834324 /nfs/dbraw/zinc/83/43/24/572834324.db2.gz DKBJETRCOHGWRJ-UHFFFAOYSA-N 0 0 174.240 0.812 10 0 ACAERN O[C@@H](C1CC1)[C@H](O)Cc1cncs1 236556426 572831685 /nfs/dbraw/zinc/83/16/85/572831685.db2.gz IMJFWTZHQNZEQP-BDAKNGLRSA-N 0 0 199.275 0.817 10 0 ACAERN CCONC=CC(=O)OCC 118283160 572831706 /nfs/dbraw/zinc/83/17/06/572831706.db2.gz JSSSCDAMINNXTK-WAYWQWQTSA-N 0 0 159.185 0.604 10 0 ACAERN O[C@H](CNCC(F)F)C(F)F 236551470 572831756 /nfs/dbraw/zinc/83/17/56/572831756.db2.gz MINAPFPMYYZHQD-GSVOUGTGSA-N 0 0 175.125 0.467 10 0 ACAERN CCO[N-]C(=O)CC[NH+]1CCCC1 85846504 572831784 /nfs/dbraw/zinc/83/17/84/572831784.db2.gz RKBHYJOUBOOWTG-UHFFFAOYSA-N 0 0 186.255 0.540 10 0 ACAERN OC[C@@H](O)c1cc[nH]c1 71495203 572831812 /nfs/dbraw/zinc/83/18/12/572831812.db2.gz ULXZECRDECROGH-ZCFIWIBFSA-N 0 0 127.143 0.040 10 0 ACAERN CC[C@@H](O)CCNC(=O)NOC 307951882 572831904 /nfs/dbraw/zinc/83/19/04/572831904.db2.gz OMWCCBVXRJYQCO-ZCFIWIBFSA-N 0 0 176.216 0.008 10 0 ACAERN CC[C@H](O)CCNC(=O)NOC 307951881 572831954 /nfs/dbraw/zinc/83/19/54/572831954.db2.gz OMWCCBVXRJYQCO-LURJTMIESA-N 0 0 176.216 0.008 10 0 ACAERN O[C@H](Cc1cccnc1)[C@H](O)C1CC1 236546698 572831969 /nfs/dbraw/zinc/83/19/69/572831969.db2.gz BZIAYKXLAGPSOO-GHMZBOCLSA-N 0 0 193.246 0.756 10 0 ACAERN C[C@H](O)/C=C/C=C\[C@@H](C)O 199035769 572832005 /nfs/dbraw/zinc/83/20/05/572832005.db2.gz DYBGHWQPPKPYIR-JWAISYJSSA-N 0 0 142.198 0.860 10 0 ACAERN CCCCN(C)C(=S)NN 71495682 572832060 /nfs/dbraw/zinc/83/20/60/572832060.db2.gz BNZJEBBFINQRLC-UHFFFAOYSA-N 0 0 161.274 0.467 10 0 ACAERN CCCc1nn(COC)c(=O)o1 307951961 572832073 /nfs/dbraw/zinc/83/20/73/572832073.db2.gz OTQPRFCRXVFLTN-UHFFFAOYSA-N 0 0 172.184 0.393 10 0 ACAERN COC(=O)[C@H](CF)N[C@H]1CC[C@@H]1C 308142294 572832095 /nfs/dbraw/zinc/83/20/95/572832095.db2.gz ACZHIXHLAOWMNF-FXQIFTODSA-N 0 0 189.230 0.886 10 0 ACAERN CCC(CC)CCNS(N)(=O)=O 307951966 572832105 /nfs/dbraw/zinc/83/21/05/572832105.db2.gz OUEANSHZCLBFFH-UHFFFAOYSA-N 0 0 194.300 0.606 10 0 ACAERN CO[N-]C(=O)CC[NH+]1CCCC1 85846508 572832187 /nfs/dbraw/zinc/83/21/87/572832187.db2.gz RFRXGWSFCMSRPZ-UHFFFAOYSA-N 0 0 172.228 0.150 10 0 ACAERN O=C([O-])CCC[NH2+]C[C@@H](O)C(F)F 236555584 572832214 /nfs/dbraw/zinc/83/22/14/572832214.db2.gz WQKXDTIMXZFCOI-RXMQYKEDSA-N 0 0 197.181 0.067 10 0 ACAERN Cc1ncn(C)c1CC(=O)[O-] 71493999 572834349 /nfs/dbraw/zinc/83/43/49/572834349.db2.gz YVBBVBSSCMPQJT-UHFFFAOYSA-N 0 0 154.169 0.356 10 0 ACAERN COC(=O)Cc1[nH]c(=O)sc1C 75224505 572832324 /nfs/dbraw/zinc/83/23/24/572832324.db2.gz YMUCUIGPRKFCPZ-UHFFFAOYSA-N 0 0 187.220 0.460 10 0 ACAERN CCc1nc(C)c(C(=O)[O-])n1C 71494001 572832343 /nfs/dbraw/zinc/83/23/43/572832343.db2.gz NVPIAIRGDYAKRG-UHFFFAOYSA-N 0 0 168.196 0.989 10 0 ACAERN O=C([O-])C[C@H](O)C[NH2+]C1CC=CC1 236546133 572832394 /nfs/dbraw/zinc/83/23/94/572832394.db2.gz IFHJCHGTAXPWCQ-QMMMGPOBSA-N 0 0 185.223 0.130 10 0 ACAERN O[C@H](Cc1ccco1)[C@H](O)C1CC1 236547850 572832550 /nfs/dbraw/zinc/83/25/50/572832550.db2.gz GFQXGWJNQDJPCS-NXEZZACHSA-N 0 0 182.219 0.954 10 0 ACAERN Cc1ccc(-n2cccn2)nn1 49961170 572832771 /nfs/dbraw/zinc/83/27/71/572832771.db2.gz YCBAIGKNHJDSCW-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN O[C@H](Cc1ccoc1)[C@H](O)C1CC1 236552960 572832824 /nfs/dbraw/zinc/83/28/24/572832824.db2.gz QJRNKPFKYSZVBY-NXEZZACHSA-N 0 0 182.219 0.954 10 0 ACAERN COC[C@@H](C)CC(=O)OCC(C)=O 308142241 572832855 /nfs/dbraw/zinc/83/28/55/572832855.db2.gz AADFORCZBOCKQK-ZETCQYMHSA-N 0 0 188.223 0.791 10 0 ACAERN COC(=O)CN(C)C1CCC(=O)CC1 85872220 572832939 /nfs/dbraw/zinc/83/29/39/572832939.db2.gz CUHCNAOCJJNKFO-UHFFFAOYSA-N 0 0 199.250 0.603 10 0 ACAERN Cc1nc(C)n(C)c1CC(=O)[O-] 71493996 572832996 /nfs/dbraw/zinc/83/29/96/572832996.db2.gz GVOXSBJFQCZXIP-UHFFFAOYSA-N 0 0 168.196 0.664 10 0 ACAERN O=C1C2=CC=CC3=C=CC=C([C@H]32)N1CO 6855060 572834790 /nfs/dbraw/zinc/83/47/90/572834790.db2.gz PTTGZTOYHQNXQL-LLVKDONJSA-N 0 0 199.209 0.870 10 0 ACAERN c1cc([C@@H]2COCC[NH2+]2)c[nH]1 71495435 572833111 /nfs/dbraw/zinc/83/31/11/572833111.db2.gz UKUIOIPQORQJGJ-QMMMGPOBSA-N 0 0 152.197 0.676 10 0 ACAERN C[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@H]1O 299890965 572834796 /nfs/dbraw/zinc/83/47/96/572834796.db2.gz BRVKLGXNYQJYSW-ZYUZMQFOSA-N 0 0 197.278 0.872 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cc[nH]c1 71496260 572833177 /nfs/dbraw/zinc/83/31/77/572833177.db2.gz SUOYMHWVABYBHQ-QMMMGPOBSA-N 0 0 168.196 0.663 10 0 ACAERN NNC[C@@H](O)c1cccc(F)c1 71496499 572833231 /nfs/dbraw/zinc/83/32/31/572833231.db2.gz WHTTVHXPMKCUKO-MRVPVSSYSA-N 0 0 170.187 0.322 10 0 ACAERN CCc1nc(C)c(CC(=O)[O-])n1C 71494003 572833259 /nfs/dbraw/zinc/83/32/59/572833259.db2.gz ZXBHAXIUYFETNS-UHFFFAOYSA-N 0 0 182.223 0.918 10 0 ACAERN C[NH2+][C@@H](C)C(=O)N(CC(C)C)OC 308142522 572833307 /nfs/dbraw/zinc/83/33/07/572833307.db2.gz MEJGKRHBPOKFEE-QMMMGPOBSA-N 0 0 188.271 0.640 10 0 ACAERN CCOC(=O)[C@H]1CC(=O)N(C(C)C)C1 85908021 572835385 /nfs/dbraw/zinc/83/53/85/572835385.db2.gz QGIBFJHKFPJJRO-QMMMGPOBSA-N 0 0 199.250 0.806 10 0 ACAERN CCC(O)(CC)C[NH+]1CC(OC)C1 308142797 572833385 /nfs/dbraw/zinc/83/33/85/572833385.db2.gz MFZPUSAYMWQILN-UHFFFAOYSA-N 0 0 187.283 0.868 10 0 ACAERN [NH3+][C@H](COc1cccc(O)c1)C(=O)[O-] 238582061 572833405 /nfs/dbraw/zinc/83/34/05/572833405.db2.gz FSARTGJUJGTETG-MRVPVSSYSA-N 0 0 197.190 0.183 10 0 ACAERN OCC[C@H](O)c1cc[nH]c1 71495310 572833452 /nfs/dbraw/zinc/83/34/52/572833452.db2.gz HEBXUPRKFOQZJY-ZETCQYMHSA-N 0 0 141.170 0.431 10 0 ACAERN CCC[C@H]1N=C(N)O[C@@H]1C 211047097 572833544 /nfs/dbraw/zinc/83/35/44/572833544.db2.gz PKWLPWWYKVMMNO-PHDIDXHHSA-N 0 0 142.202 0.889 10 0 ACAERN O=C1N[C@H](/C=C\c2ccccc2)[C@@H]1O 199146924 572833584 /nfs/dbraw/zinc/83/35/84/572833584.db2.gz AWKAUVRITIXXDS-FACRAVRUSA-N 0 0 189.214 0.559 10 0 ACAERN [NH3+][C@H](CS[C@H]1CCCO1)C(=O)[O-] 238584298 572833592 /nfs/dbraw/zinc/83/35/92/572833592.db2.gz DMCNAIBSODDYGU-RITPCOANSA-N 0 0 191.252 0.268 10 0 ACAERN NC(=O)NCCC(=O)c1ccccc1 238585168 572833599 /nfs/dbraw/zinc/83/35/99/572833599.db2.gz CDKVCJGOPOBLDY-UHFFFAOYSA-N 0 0 192.218 0.928 10 0 ACAERN c1coc([C@H]2C[NH2+]CO2)c1 71495272 572833626 /nfs/dbraw/zinc/83/36/26/572833626.db2.gz INMQTSBNUSENIE-SSDOTTSWSA-N 0 0 139.154 0.898 10 0 ACAERN O[C@H]1CCOC[C@H]1C[C@@H]1CCCO1 236563144 572833664 /nfs/dbraw/zinc/83/36/64/572833664.db2.gz CTSPDCRJAZXNEP-UTLUCORTSA-N 0 0 186.251 0.953 10 0 ACAERN C[C@@H]1CCN([C@@H]2CCOC2=O)C[C@H]1O 299891095 572833674 /nfs/dbraw/zinc/83/36/74/572833674.db2.gz GURJJKNMXZCADG-IWSPIJDZSA-N 0 0 199.250 0.005 10 0 ACAERN CCOC(=O)[C@@H]1CC(=O)N(C(C)C)C1 85908018 572833715 /nfs/dbraw/zinc/83/37/15/572833715.db2.gz QGIBFJHKFPJJRO-MRVPVSSYSA-N 0 0 199.250 0.806 10 0 ACAERN COC(C)(C)CC(=O)c1nnnn1C 687932469 572833720 /nfs/dbraw/zinc/83/37/20/572833720.db2.gz UFEBPRZMYLLVLF-UHFFFAOYSA-N 0 0 198.226 0.208 10 0 ACAERN O=C1CC(=NO)[C@H]2CCCN12 393585699 572833748 /nfs/dbraw/zinc/83/37/48/572833748.db2.gz RGCNZECZGZZIHB-ZCFIWIBFSA-N 0 0 154.169 0.211 10 0 ACAERN C[C@@H]1CCN(c2ncns2)C[C@H]1O 299891014 572833757 /nfs/dbraw/zinc/83/37/57/572833757.db2.gz CZYHJYJEWRMHCY-RNFRBKRXSA-N 0 0 199.279 0.745 10 0 ACAERN c1coc([C@@H]2C[NH2+]CO2)c1 71495271 572833758 /nfs/dbraw/zinc/83/37/58/572833758.db2.gz INMQTSBNUSENIE-ZETCQYMHSA-N 0 0 139.154 0.898 10 0 ACAERN COC(=O)[C@H](CF)N[C@@H]1CC[C@H]1C 308142296 572833778 /nfs/dbraw/zinc/83/37/78/572833778.db2.gz ACZHIXHLAOWMNF-PRJMDXOYSA-N 0 0 189.230 0.886 10 0 ACAERN [NH3+][C@H](CCNc1ccccn1)C(=O)[O-] 118401688 572833893 /nfs/dbraw/zinc/83/38/93/572833893.db2.gz QJIQHEBKRNDRHG-SSDOTTSWSA-N 0 0 195.222 0.296 10 0 ACAERN C[NH2+]CC(=O)c1ccn(C)c1 71495428 572833905 /nfs/dbraw/zinc/83/39/05/572833905.db2.gz LXMFJNYCUWSWNC-UHFFFAOYSA-N 0 0 152.197 0.427 10 0 ACAERN COC1CC([N@@H+]2CCC[C@@H]2C(=O)[O-])C1 234610900 572833926 /nfs/dbraw/zinc/83/39/26/572833926.db2.gz NBRAHYKLSFJEQL-AMDVSUOASA-N 0 0 199.250 0.713 10 0 ACAERN C[C@H](C[NH2+]CCC(C)(C)O)C(=O)[O-] 308142800 572834312 /nfs/dbraw/zinc/83/43/12/572834312.db2.gz MGHHHMAXLQDUQL-SSDOTTSWSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@H]1CCN(c2cccnn2)C[C@H]1O 299890938 572833968 /nfs/dbraw/zinc/83/39/68/572833968.db2.gz ASSYBXASIRQSJC-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN CO[C@H]1CCCC[C@]1(O)CO 234871236 572833972 /nfs/dbraw/zinc/83/39/72/572833972.db2.gz XAEYBGJWVXSMJZ-YUMQZZPRSA-N 0 0 160.213 0.299 10 0 ACAERN C[C@H]([NH3+])C(=O)c1ccn(C)c1 71495430 572834017 /nfs/dbraw/zinc/83/40/17/572834017.db2.gz BRGMYBNWGAYYOW-LURJTMIESA-N 0 0 152.197 0.555 10 0 ACAERN O=C([O-])[C@H](O)CC[NH+]1CC2(CCC2)C1 236557454 572835632 /nfs/dbraw/zinc/83/56/32/572835632.db2.gz OESJUNNMKOFJPD-MRVPVSSYSA-N 0 0 199.250 0.308 10 0 ACAERN CC(C)OC(=O)CCS(C)(=O)=O 85908111 572834156 /nfs/dbraw/zinc/83/41/56/572834156.db2.gz GIFSHBUMRPOVBW-UHFFFAOYSA-N 0 0 194.252 0.373 10 0 ACAERN COc1cc[n+]([O-])c2[nH]ccc12 118396082 572834162 /nfs/dbraw/zinc/83/41/62/572834162.db2.gz KZZNWQHNZNBNFQ-UHFFFAOYSA-N 0 0 164.164 0.810 10 0 ACAERN O[C@H]1CCOC[C@@H]1C[C@@H]1CCCO1 236557407 572834183 /nfs/dbraw/zinc/83/41/83/572834183.db2.gz CTSPDCRJAZXNEP-GUBZILKMSA-N 0 0 186.251 0.953 10 0 ACAERN CO[C@H](C)CCC(=O)OCCO 308142604 572834195 /nfs/dbraw/zinc/83/41/95/572834195.db2.gz IBRZSOFRPAGFOM-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN CCc1nc(CC(=O)[O-])cn1C 71494000 572834241 /nfs/dbraw/zinc/83/42/41/572834241.db2.gz VSFLPPDPUQLWHO-UHFFFAOYSA-N 0 0 168.196 0.610 10 0 ACAERN C[C@@H]1CCN(c2cccnn2)C[C@H]1O 299890939 572834970 /nfs/dbraw/zinc/83/49/70/572834970.db2.gz ASSYBXASIRQSJC-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN NC(=O)NCC(=O)Cc1ccccc1 238584753 572834407 /nfs/dbraw/zinc/83/44/07/572834407.db2.gz WZEKOYXGKHUYEF-UHFFFAOYSA-N 0 0 192.218 0.467 10 0 ACAERN CC[C@@H]1C(=O)NN[C@@H]1c1cscn1 714347962 572834415 /nfs/dbraw/zinc/83/44/15/572834415.db2.gz UTAYMQHQLINPCO-FSPLSTOPSA-N 0 0 197.263 0.845 10 0 ACAERN CCc1nc(C)c(CC(=O)[O-])[nH]1 71494013 572834438 /nfs/dbraw/zinc/83/44/38/572834438.db2.gz HCFLGHZXNJNJSN-UHFFFAOYSA-N 0 0 168.196 0.908 10 0 ACAERN CC[C@@H]1C(=O)NN[C@H]1c1cscn1 714347961 572834465 /nfs/dbraw/zinc/83/44/65/572834465.db2.gz UTAYMQHQLINPCO-CAHLUQPWSA-N 0 0 197.263 0.845 10 0 ACAERN CCOCCC(=O)OCC(C)=O 308142526 572834602 /nfs/dbraw/zinc/83/46/02/572834602.db2.gz HZSYESOXWYMZLK-UHFFFAOYSA-N 0 0 174.196 0.545 10 0 ACAERN C[C@H]1CCN(CC(F)F)C[C@H]1O 299890955 572834666 /nfs/dbraw/zinc/83/46/66/572834666.db2.gz BLSHKVOJLLZYLV-NKWVEPMBSA-N 0 0 179.210 0.954 10 0 ACAERN CCc1ncc(N)o1 71495175 572834785 /nfs/dbraw/zinc/83/47/85/572834785.db2.gz PHMVBLXARIMDAT-UHFFFAOYSA-N 0 0 112.132 0.819 10 0 ACAERN C[C@@H]1CCN(CC(F)F)C[C@H]1O 299890956 572834807 /nfs/dbraw/zinc/83/48/07/572834807.db2.gz BLSHKVOJLLZYLV-RNFRBKRXSA-N 0 0 179.210 0.954 10 0 ACAERN [NH3+][C@H](CS[C@@H]1CCCO1)C(=O)[O-] 238584182 572834842 /nfs/dbraw/zinc/83/48/42/572834842.db2.gz DMCNAIBSODDYGU-PHDIDXHHSA-N 0 0 191.252 0.268 10 0 ACAERN CCCOC(=O)CCS(C)(=O)=O 85908108 572835024 /nfs/dbraw/zinc/83/50/24/572835024.db2.gz ZXBRLQOJOPRZPC-UHFFFAOYSA-N 0 0 194.252 0.374 10 0 ACAERN [NH3+][C@H](C[C@@H](O)c1ccco1)C(=O)[O-] 238585203 572835083 /nfs/dbraw/zinc/83/50/83/572835083.db2.gz SJXXGFAKFWRZCH-PHDIDXHHSA-N 0 0 185.179 0.115 10 0 ACAERN O=C([O-])/C=C/C[NH2+]C[C@@H]1CCC[C@@H]1O 236568630 572835131 /nfs/dbraw/zinc/83/51/31/572835131.db2.gz DVEMRIINRSHRKX-GBJHPGTDSA-N 0 0 199.250 0.378 10 0 ACAERN O=C1CC(=NO)[C@@H]2CCCN12 393585698 572835195 /nfs/dbraw/zinc/83/51/95/572835195.db2.gz RGCNZECZGZZIHB-LURJTMIESA-N 0 0 154.169 0.211 10 0 ACAERN Cn1nnnc1C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 687932032 572835203 /nfs/dbraw/zinc/83/52/03/572835203.db2.gz SGXOVZDOQDUGKE-KVSKUHBBSA-N 0 0 192.222 0.439 10 0 ACAERN Cn1ncc(C(=O)[O-])c1CC[NH+](C)C 107140298 572835206 /nfs/dbraw/zinc/83/52/06/572835206.db2.gz CGWIRRNFPSNZRO-UHFFFAOYSA-N 0 0 197.238 0.222 10 0 ACAERN O=C([O-])/C=C/C[NH2+][C@@H]1CCCC[C@@H]1O 236561620 572835214 /nfs/dbraw/zinc/83/52/14/572835214.db2.gz VYIFHWNZBWMDPX-CTXMHQRVSA-N 0 0 199.250 0.520 10 0 ACAERN CCOC(=O)CC1C=CNC1=O 118392381 572835289 /nfs/dbraw/zinc/83/52/89/572835289.db2.gz JZASETZSNMHSJE-UHFFFAOYSA-N 0 0 169.180 0.826 10 0 ACAERN Cc1ccccc1-n1nnc(CN)n1 71500373 572835308 /nfs/dbraw/zinc/83/53/08/572835308.db2.gz QWAZOFOEAYFDCZ-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN [NH3+][C@@H](CCNc1ccccn1)C(=O)[O-] 118401671 572835313 /nfs/dbraw/zinc/83/53/13/572835313.db2.gz QJIQHEBKRNDRHG-ZETCQYMHSA-N 0 0 195.222 0.296 10 0 ACAERN Cc1ccc(C)c([C@H](O)CNN)c1 71498307 572835334 /nfs/dbraw/zinc/83/53/34/572835334.db2.gz VUIBLWOWWDPBKG-SNVBAGLBSA-N 0 0 180.251 0.800 10 0 ACAERN O=C1C2=CC=CC3=C=CC=C([C@@H]32)N1CO 6855059 572835366 /nfs/dbraw/zinc/83/53/66/572835366.db2.gz PTTGZTOYHQNXQL-NSHDSACASA-N 0 0 199.209 0.870 10 0 ACAERN CC[C@H]1C(=O)NN[C@H]1c1cscn1 714347963 572835426 /nfs/dbraw/zinc/83/54/26/572835426.db2.gz UTAYMQHQLINPCO-IYSWYEEDSA-N 0 0 197.263 0.845 10 0 ACAERN COC(=O)[C@H](C)n1c(C)cccc1=O 71505605 572835435 /nfs/dbraw/zinc/83/54/35/572835435.db2.gz CNYUYSBIUQERRJ-QMMMGPOBSA-N 0 0 195.218 0.891 10 0 ACAERN Cc1ccc([C@@H](O)CNN)cc1C 71498304 572835442 /nfs/dbraw/zinc/83/54/42/572835442.db2.gz UHXMLFBUXRAJQQ-JTQLQIEISA-N 0 0 180.251 0.800 10 0 ACAERN CCCC1(C(=O)c2nnnn2C)CC1 687932515 572835452 /nfs/dbraw/zinc/83/54/52/572835452.db2.gz UZSKVSMIHQKQMK-UHFFFAOYSA-N 0 0 194.238 0.973 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 85908037 572835454 /nfs/dbraw/zinc/83/54/54/572835454.db2.gz OGPCYIYEFVXFRU-MRVPVSSYSA-N 0 0 197.234 0.418 10 0 ACAERN CC[C@H]1C(=O)NN[C@@H]1c1cscn1 714347964 572835669 /nfs/dbraw/zinc/83/56/69/572835669.db2.gz UTAYMQHQLINPCO-VDTYLAMSSA-N 0 0 197.263 0.845 10 0 ACAERN C[C@H](OC1CCOCC1)C(N)=O 118457334 572835494 /nfs/dbraw/zinc/83/54/94/572835494.db2.gz XFVOSPBYTOVRMY-LURJTMIESA-N 0 0 173.212 0.056 10 0 ACAERN C[C@H]1CCN(c2ncns2)C[C@H]1O 299891013 572835502 /nfs/dbraw/zinc/83/55/02/572835502.db2.gz CZYHJYJEWRMHCY-NKWVEPMBSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N1CC[C@@H](C)[C@H](O)C1 299890964 572835516 /nfs/dbraw/zinc/83/55/16/572835516.db2.gz BRVKLGXNYQJYSW-UTINFBMNSA-N 0 0 197.278 0.872 10 0 ACAERN COC(=O)C(C(=O)OC)=C1CCC1 308143456 572835524 /nfs/dbraw/zinc/83/55/24/572835524.db2.gz MOTXUWIYZKZZQU-UHFFFAOYSA-N 0 0 184.191 0.813 10 0 ACAERN COC(=O)[C@@]1(O)CCCC[C@@H]1OC 234868149 572835673 /nfs/dbraw/zinc/83/56/73/572835673.db2.gz FBXRZLFXTBHUTB-IONNQARKSA-N 0 0 188.223 0.480 10 0 ACAERN C[C@@H]1[C@@H](C(=O)OCCCO)C1(F)F 308143613 572835617 /nfs/dbraw/zinc/83/56/17/572835617.db2.gz AEWXIJSYHRWFHF-RITPCOANSA-N 0 0 194.177 0.813 10 0 ACAERN O[C@H](Cc1cncs1)[C@H](O)C1CC1 236556541 572835626 /nfs/dbraw/zinc/83/56/26/572835626.db2.gz IMJFWTZHQNZEQP-RKDXNWHRSA-N 0 0 199.275 0.817 10 0 ACAERN COCn1cccc(OC)c1=O 71502360 572835754 /nfs/dbraw/zinc/83/57/54/572835754.db2.gz XFIMFMIRPMVJKI-UHFFFAOYSA-N 0 0 169.180 0.461 10 0 ACAERN CCOc1cccn(C)c1=O 71501960 572835778 /nfs/dbraw/zinc/83/57/78/572835778.db2.gz PYDLMXQKICZVDM-UHFFFAOYSA-N 0 0 153.181 0.784 10 0 ACAERN Cc1cc([C@@H](O)CNN)ccc1F 71499515 572835923 /nfs/dbraw/zinc/83/59/23/572835923.db2.gz QONGEHMOVHGHLA-VIFPVBQESA-N 0 0 184.214 0.631 10 0 ACAERN CCNC(=O)NCC(=O)C1CC1 307955825 572835971 /nfs/dbraw/zinc/83/59/71/572835971.db2.gz RICAZACWIPDATD-UHFFFAOYSA-N 0 0 170.212 0.285 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307955666 572837721 /nfs/dbraw/zinc/83/77/21/572837721.db2.gz FHBIBPLDASUDHR-RNFRBKRXSA-N 0 0 178.228 0.127 10 0 ACAERN O=C([O-])CCCOC1CC[NH2+]CC1 77252390 572837782 /nfs/dbraw/zinc/83/77/82/572837782.db2.gz AWHQYRCYSNGBFI-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN CCN(C)C(=O)NC[C@](C)(O)CC 85968050 572837804 /nfs/dbraw/zinc/83/78/04/572837804.db2.gz LXQBWCMSPONLOZ-SECBINFHSA-N 0 0 188.271 0.809 10 0 ACAERN CC(C)CCC(=O)OCCC(N)=O 308142923 572837822 /nfs/dbraw/zinc/83/78/22/572837822.db2.gz JTPSMSHMZMHKIR-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN CN(C(=O)CC1CC1)S(C)(=O)=O 308143050 572837828 /nfs/dbraw/zinc/83/78/28/572837828.db2.gz IKVOTQNCXKWNDB-UHFFFAOYSA-N 0 0 191.252 0.205 10 0 ACAERN CCN(C)C(=O)NC(C)(C)CO 85967208 572837832 /nfs/dbraw/zinc/83/78/32/572837832.db2.gz ITKFRLLJMXFCGM-UHFFFAOYSA-N 0 0 174.244 0.419 10 0 ACAERN CCC[C@H](O)[C@H](O)C(OC)OC 307955664 572838232 /nfs/dbraw/zinc/83/82/32/572838232.db2.gz FHBIBPLDASUDHR-BQBZGAKWSA-N 0 0 178.228 0.127 10 0 ACAERN CCC[C@@H](O)[C@H](O)C(OC)OC 307955667 572837871 /nfs/dbraw/zinc/83/78/71/572837871.db2.gz FHBIBPLDASUDHR-RQJHMYQMSA-N 0 0 178.228 0.127 10 0 ACAERN CSCCC(=O)N[C@@H]1C[C@@H]1CO 308143032 572837892 /nfs/dbraw/zinc/83/78/92/572837892.db2.gz IIXMJCJYMRUTPL-RNFRBKRXSA-N 0 0 189.280 0.237 10 0 ACAERN Cc1ccc(O)c(C[NH2+]CCC[NH3+])n1 85972746 572837927 /nfs/dbraw/zinc/83/79/27/572837927.db2.gz SQWZZJRSQDHVRO-UHFFFAOYSA-N 0 0 195.266 0.534 10 0 ACAERN CCN(C)C(=O)N1CC(O)(CC)C1 85968234 572837969 /nfs/dbraw/zinc/83/79/69/572837969.db2.gz OGTIIWWDJSNNEE-UHFFFAOYSA-N 0 0 186.255 0.515 10 0 ACAERN COCCOc1ccc(C)nc1CO 85973903 572837995 /nfs/dbraw/zinc/83/79/95/572837995.db2.gz XJHPVFDLIJOIIH-UHFFFAOYSA-N 0 0 197.234 0.908 10 0 ACAERN CCCS(=O)(=O)CC1(O)CCC1 307956332 572838073 /nfs/dbraw/zinc/83/80/73/572838073.db2.gz RRPKQOHSLZGLGG-UHFFFAOYSA-N 0 0 192.280 0.726 10 0 ACAERN COC(=O)[C@@H](C)n1c(C)cccc1=O 71505606 572838121 /nfs/dbraw/zinc/83/81/21/572838121.db2.gz CNYUYSBIUQERRJ-MRVPVSSYSA-N 0 0 195.218 0.891 10 0 ACAERN O=C(Cc1csnn1)[C@@H](O)C1CC1 308143420 572838124 /nfs/dbraw/zinc/83/81/24/572838124.db2.gz MMMQBKBRFZGCLE-QMMMGPOBSA-N 0 0 198.247 0.421 10 0 ACAERN CC(C)[C@@H](F)C(=O)OCCC(N)=O 308143308 572838152 /nfs/dbraw/zinc/83/81/52/572838152.db2.gz JZTAMHLUNXLWQJ-SSDOTTSWSA-N 0 0 191.202 0.399 10 0 ACAERN COC(=O)c1cccc(CON)c1 77252472 572838154 /nfs/dbraw/zinc/83/81/54/572838154.db2.gz SNKPOIHAFKGEHI-UHFFFAOYSA-N 0 0 181.191 0.864 10 0 ACAERN CCOCCN(C)CC(=O)CC 87978534 572838166 /nfs/dbraw/zinc/83/81/66/572838166.db2.gz FZPVPPZFULBEEV-UHFFFAOYSA-N 0 0 173.256 0.934 10 0 ACAERN CCN(C)C(=O)N[C@](C)(CC)CO 85967939 572838182 /nfs/dbraw/zinc/83/81/82/572838182.db2.gz XZEXCFGAGIEOQE-SECBINFHSA-N 0 0 188.271 0.809 10 0 ACAERN CC(C)CC[NH2+][C@H](CO)C(=O)[O-] 75437894 572838348 /nfs/dbraw/zinc/83/83/48/572838348.db2.gz JLLOQGXSPIZGAD-SSDOTTSWSA-N 0 0 175.228 0.068 10 0 ACAERN Cc1ccc(OCCCO)c(CO)n1 85973714 572838418 /nfs/dbraw/zinc/83/84/18/572838418.db2.gz CZXSHVKURFTRFH-UHFFFAOYSA-N 0 0 197.234 0.644 10 0 ACAERN CCN(C)C(=O)NCC[C@@H](C)O 85967995 572838422 /nfs/dbraw/zinc/83/84/22/572838422.db2.gz NIMNNUQANLRPJO-SSDOTTSWSA-N 0 0 174.244 0.419 10 0 ACAERN CC(C)CC[NH2+][C@@H](C(=O)[O-])[C@H](C)O 75437877 572838426 /nfs/dbraw/zinc/83/84/26/572838426.db2.gz QJVWQSZDOHVZAY-JGVFFNPUSA-N 0 0 189.255 0.456 10 0 ACAERN Cc1ccc(O)c(CNCC[NH3+])n1 85972744 572838429 /nfs/dbraw/zinc/83/84/29/572838429.db2.gz FOAZBKFIEDGRPI-UHFFFAOYSA-N 0 0 181.239 0.144 10 0 ACAERN Cc1ccc(CN=NC(N)N)cc1 71497598 572838442 /nfs/dbraw/zinc/83/84/42/572838442.db2.gz HJWKXJPTKYTLLA-UHFFFAOYSA-N 0 0 178.239 0.483 10 0 ACAERN c1ccn(NCCn2cncn2)c1 308143489 572838482 /nfs/dbraw/zinc/83/84/82/572838482.db2.gz MQCXUEZOCAQUQB-UHFFFAOYSA-N 0 0 177.211 0.323 10 0 ACAERN CC(C)CC[NH2+][C@@H](CO)C(=O)[O-] 75437892 572838499 /nfs/dbraw/zinc/83/84/99/572838499.db2.gz JLLOQGXSPIZGAD-ZETCQYMHSA-N 0 0 175.228 0.068 10 0 ACAERN CCN(C)C(=O)N(C)C[C@@H](C)O 85967593 572838517 /nfs/dbraw/zinc/83/85/17/572838517.db2.gz KJGKQOHFFRBGPY-SSDOTTSWSA-N 0 0 174.244 0.371 10 0 ACAERN Cc1ccc(OCCO)c(CO)n1 85973906 572838520 /nfs/dbraw/zinc/83/85/20/572838520.db2.gz VUYRDMIYIJGJGW-UHFFFAOYSA-N 0 0 183.207 0.253 10 0 ACAERN CCN(C)C(=O)NCC1CC(O)C1 85968285 572838542 /nfs/dbraw/zinc/83/85/42/572838542.db2.gz RHMPPHHCTRTINJ-UHFFFAOYSA-N 0 0 186.255 0.419 10 0 ACAERN CCN(C)C(=O)NC[C@@H](O)C1CC1 85967836 572838602 /nfs/dbraw/zinc/83/86/02/572838602.db2.gz KSWJBWRUBURGDQ-MRVPVSSYSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@@]1(C[C@H]2CCCO2)NCCNC1=O 689765997 572838681 /nfs/dbraw/zinc/83/86/81/572838681.db2.gz HMSQYOTWVLQNQN-SCZZXKLOSA-N 0 0 198.266 0.034 10 0 ACAERN Nc1cnc(Br)nn1 118462153 572838685 /nfs/dbraw/zinc/83/86/85/572838685.db2.gz QPXUOSWLWHLJGH-UHFFFAOYSA-N 0 0 174.989 0.216 10 0 ACAERN Cc1ccc(OC[C@@H](C)O)c(C=O)n1 85973248 572838758 /nfs/dbraw/zinc/83/87/58/572838758.db2.gz RKRFYBJOMCJIBT-MRVPVSSYSA-N 0 0 195.218 0.962 10 0 ACAERN CCN(C)C(=O)NCCCO 85967198 572838829 /nfs/dbraw/zinc/83/88/29/572838829.db2.gz SJZUYAIKHDUZKC-UHFFFAOYSA-N 0 0 160.217 0.030 10 0 ACAERN CC(C)ONC(=O)CC[C@@H](C)O 393484642 572838900 /nfs/dbraw/zinc/83/89/00/572838900.db2.gz FHKLYKXOLZQKHW-SSDOTTSWSA-N 0 0 175.228 0.604 10 0 ACAERN COC(=O)[C@H](SCCO)C(C)C 308148639 572839216 /nfs/dbraw/zinc/83/92/16/572839216.db2.gz LQQZHGMRAZNVCU-SSDOTTSWSA-N 0 0 192.280 0.910 10 0 ACAERN CCN(C)C(=O)N(C)C[C@H](C)O 85967597 572838913 /nfs/dbraw/zinc/83/89/13/572838913.db2.gz KJGKQOHFFRBGPY-ZETCQYMHSA-N 0 0 174.244 0.371 10 0 ACAERN CC(C)CC[NH2+][C@H](C(=O)[O-])[C@H](C)O 75437875 572838934 /nfs/dbraw/zinc/83/89/34/572838934.db2.gz QJVWQSZDOHVZAY-YUMQZZPRSA-N 0 0 189.255 0.456 10 0 ACAERN C[NH+](C)CCc1cnoc1C(=O)[O-] 75394885 572838958 /nfs/dbraw/zinc/83/89/58/572838958.db2.gz REWQVSMIMKBAOV-UHFFFAOYSA-N 0 0 184.195 0.477 10 0 ACAERN C[C@H](O)c1cnnn1CCCCO 308148716 572839026 /nfs/dbraw/zinc/83/90/26/572839026.db2.gz PPHIEZZIVIVCIJ-ZETCQYMHSA-N 0 0 185.227 0.104 10 0 ACAERN C[C@@H](O)COC(=O)CCCCO 307957937 572839034 /nfs/dbraw/zinc/83/90/34/572839034.db2.gz SNWOBQUYTLEPNW-SSDOTTSWSA-N 0 0 176.212 0.073 10 0 ACAERN CCN(C)C(=O)N(CCO)C1CC1 85967336 572839042 /nfs/dbraw/zinc/83/90/42/572839042.db2.gz JXMFHZSVWLQRHE-UHFFFAOYSA-N 0 0 186.255 0.515 10 0 ACAERN CC(C)CC[NH2+][C@H](C(=O)[O-])[C@@H](C)O 75437870 572839079 /nfs/dbraw/zinc/83/90/79/572839079.db2.gz QJVWQSZDOHVZAY-SFYZADRCSA-N 0 0 189.255 0.456 10 0 ACAERN CC(C)ONC(=O)CC[C@H](C)O 393484645 572839103 /nfs/dbraw/zinc/83/91/03/572839103.db2.gz FHKLYKXOLZQKHW-ZETCQYMHSA-N 0 0 175.228 0.604 10 0 ACAERN CCCC[NH2+][C@@H](C(=O)[O-])[C@H](C)O 75437650 572839124 /nfs/dbraw/zinc/83/91/24/572839124.db2.gz XORUMOMPQZQHLK-NKWVEPMBSA-N 0 0 175.228 0.210 10 0 ACAERN CC[C@@H](O)C(=O)N(C)CC(C)C 307958332 572839153 /nfs/dbraw/zinc/83/91/53/572839153.db2.gz TTZWOPHUVGVNLU-MRVPVSSYSA-N 0 0 173.256 0.872 10 0 ACAERN Cc1ccc(OC[C@H](C)O)c(C=O)n1 85973254 572839157 /nfs/dbraw/zinc/83/91/57/572839157.db2.gz RKRFYBJOMCJIBT-QMMMGPOBSA-N 0 0 195.218 0.962 10 0 ACAERN COCCn1cnnc1C1(C)CC1 308148718 572839175 /nfs/dbraw/zinc/83/91/75/572839175.db2.gz PPJSFBUWEYPZAX-UHFFFAOYSA-N 0 0 181.239 0.976 10 0 ACAERN Cc1ccc(CN=NC(N)N)c(C)c1 71506201 572839185 /nfs/dbraw/zinc/83/91/85/572839185.db2.gz CNVXQFQJRMJNEO-UHFFFAOYSA-N 0 0 192.266 0.791 10 0 ACAERN CCN(C)C(=O)NC[C@@H](C)CCO 85968356 572839194 /nfs/dbraw/zinc/83/91/94/572839194.db2.gz ZVUODFFWGSCFQN-QMMMGPOBSA-N 0 0 188.271 0.666 10 0 ACAERN CC[N@@H+]1CCO[C@H](CCC(=O)[O-])C1 71478178 572839209 /nfs/dbraw/zinc/83/92/09/572839209.db2.gz NBKNXAQBEDEQGO-MRVPVSSYSA-N 0 0 187.239 0.572 10 0 ACAERN COCOc1ccc(C)nc1CO 85973760 572839234 /nfs/dbraw/zinc/83/92/34/572839234.db2.gz XVQLQRXZGOBFKD-UHFFFAOYSA-N 0 0 183.207 0.865 10 0 ACAERN Cn1ncc(CC[NH+](C)C)c1C(=O)[O-] 75395031 572839256 /nfs/dbraw/zinc/83/92/56/572839256.db2.gz BMXHEKKDPHNFAV-UHFFFAOYSA-N 0 0 197.238 0.222 10 0 ACAERN CC(=O)CN(C)CCOC(C)C 87978569 572839623 /nfs/dbraw/zinc/83/96/23/572839623.db2.gz FTQPRWZLEPBWSL-UHFFFAOYSA-N 0 0 173.256 0.932 10 0 ACAERN C[NH2+][C@@H](CSC)c1cnn(C)n1 307958493 572839325 /nfs/dbraw/zinc/83/93/25/572839325.db2.gz IDGRMXBBFBWTAQ-ZETCQYMHSA-N 0 0 186.284 0.439 10 0 ACAERN Cc1ccc(O)c(C[NH2+]CC(=O)[O-])n1 85972014 572839329 /nfs/dbraw/zinc/83/93/29/572839329.db2.gz SBDMCDCRTAUMLG-UHFFFAOYSA-N 0 0 196.206 0.270 10 0 ACAERN CCN(C)C(=O)N1CCC[C@H]1CO 85967483 572839337 /nfs/dbraw/zinc/83/93/37/572839337.db2.gz DGRGBDWOXKPYQE-QMMMGPOBSA-N 0 0 186.255 0.515 10 0 ACAERN CCN(C)C(=O)NC[C@H](C)CCO 85968363 572839375 /nfs/dbraw/zinc/83/93/75/572839375.db2.gz ZVUODFFWGSCFQN-MRVPVSSYSA-N 0 0 188.271 0.666 10 0 ACAERN CCN(C)C(=O)NCC[C@H](C)O 85968000 572839443 /nfs/dbraw/zinc/83/94/43/572839443.db2.gz NIMNNUQANLRPJO-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN CCCN(CCO)C(=O)N(C)CC 85967533 572839453 /nfs/dbraw/zinc/83/94/53/572839453.db2.gz JFAMYLWVRWOGDS-UHFFFAOYSA-N 0 0 188.271 0.762 10 0 ACAERN CCN(C)C(=O)NCC(OC)OC 85966931 572839495 /nfs/dbraw/zinc/83/94/95/572839495.db2.gz AXGNWLRATZAAKF-UHFFFAOYSA-N 0 0 190.243 0.267 10 0 ACAERN COCC1(CNC(N)=S)CCC1 307957429 572839520 /nfs/dbraw/zinc/83/95/20/572839520.db2.gz HFFJNFXURNSICO-UHFFFAOYSA-N 0 0 188.296 0.636 10 0 ACAERN C[C@@H](O)c1cnnn1CCCCO 308148715 572839533 /nfs/dbraw/zinc/83/95/33/572839533.db2.gz PPHIEZZIVIVCIJ-SSDOTTSWSA-N 0 0 185.227 0.104 10 0 ACAERN CCC1(C[C@H]([NH3+])C(N)=O)CCC1 307958089 572839559 /nfs/dbraw/zinc/83/95/59/572839559.db2.gz HVOAVSQAZLIXCI-ZETCQYMHSA-N 0 0 170.256 0.769 10 0 ACAERN Cc1ccc(C)c(CN=NC(N)N)c1 71506200 572839944 /nfs/dbraw/zinc/83/99/44/572839944.db2.gz IZMSSMHBOJWKKQ-UHFFFAOYSA-N 0 0 192.266 0.791 10 0 ACAERN C[NH+](C)CCc1c[nH]nc1C(=O)[O-] 75395075 572839975 /nfs/dbraw/zinc/83/99/75/572839975.db2.gz BWORAQIWNKBVHV-UHFFFAOYSA-N 0 0 183.211 0.212 10 0 ACAERN CC(C)N(C)C(=O)NCC(C)(C)O 308148442 572840013 /nfs/dbraw/zinc/84/00/13/572840013.db2.gz MXWQXAFJRCXVDB-UHFFFAOYSA-N 0 0 188.271 0.807 10 0 ACAERN CCCC(=O)O[C@@H]1CCNC1=O 307957632 572840028 /nfs/dbraw/zinc/84/00/28/572840028.db2.gz SKPZPAFCFVSWJE-ZCFIWIBFSA-N 0 0 171.196 0.218 10 0 ACAERN C[C@H](O)C(=O)OC[C@@H](C)C1CC1 308148595 572840071 /nfs/dbraw/zinc/84/00/71/572840071.db2.gz LMFACONQBIBONR-RQJHMYQMSA-N 0 0 172.224 0.957 10 0 ACAERN c1ncn(CCC[NH+]2CCC2)n1 307958095 572840134 /nfs/dbraw/zinc/84/01/34/572840134.db2.gz HVYRLMSBPZTXIC-UHFFFAOYSA-N 0 0 166.228 0.374 10 0 ACAERN CCOc1cc(C(N)=O)c(N)cc1F 50034190 572840146 /nfs/dbraw/zinc/84/01/46/572840146.db2.gz VTVCOXKWGVFPSC-UHFFFAOYSA-N 0 0 198.197 0.906 10 0 ACAERN COc1ccccc1O[C@@H](C)CNN 71507344 572840258 /nfs/dbraw/zinc/84/02/58/572840258.db2.gz JPEHHOHPSCEZFV-QMMMGPOBSA-N 0 0 196.250 0.926 10 0 ACAERN COCC1(CC(=O)C[NH3+])CCC1 307958424 572840272 /nfs/dbraw/zinc/84/02/72/572840272.db2.gz HZDRMVQNOHDNQA-UHFFFAOYSA-N 0 0 171.240 0.721 10 0 ACAERN CCC1(C[C@@H]([NH3+])C(N)=O)CCC1 307958088 572840304 /nfs/dbraw/zinc/84/03/04/572840304.db2.gz HVOAVSQAZLIXCI-SSDOTTSWSA-N 0 0 170.256 0.769 10 0 ACAERN C[NH2+][C@H](CSC)c1cnn(C)n1 307958492 572840361 /nfs/dbraw/zinc/84/03/61/572840361.db2.gz IDGRMXBBFBWTAQ-SSDOTTSWSA-N 0 0 186.284 0.439 10 0 ACAERN CC(C)C(=O)CCN(C)CC(N)=O 308148782 572840369 /nfs/dbraw/zinc/84/03/69/572840369.db2.gz NCPUNXFTSZRXPF-UHFFFAOYSA-N 0 0 186.255 0.019 10 0 ACAERN CC(C)COC(=O)[C@H](C)NCCO 75413287 572840412 /nfs/dbraw/zinc/84/04/12/572840412.db2.gz HDZMVAWQHFWWNK-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN CC[C@H](C)OC(=O)[C@H](C)NCCO 75413279 572840430 /nfs/dbraw/zinc/84/04/30/572840430.db2.gz JCBJAOOGPZZYBM-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@H]1Nc2ccn(C)c2NC1=O 75409786 572840504 /nfs/dbraw/zinc/84/05/04/572840504.db2.gz FYUBLJNVBVSGOW-RXMQYKEDSA-N 0 0 165.196 0.778 10 0 ACAERN COc1cccc(OC[C@H](C)NN)c1 71507347 572840511 /nfs/dbraw/zinc/84/05/11/572840511.db2.gz PLYVUSFQTNDZSX-QMMMGPOBSA-N 0 0 196.250 0.926 10 0 ACAERN CCCCC[C@H](O)[C@H](O)C(=O)OC 308148514 572840514 /nfs/dbraw/zinc/84/05/14/572840514.db2.gz FLIBQUYKZOKSLL-YUMQZZPRSA-N 0 0 190.239 0.462 10 0 ACAERN C[C@H]1Nc2conc2CNC1=O 75397877 572840520 /nfs/dbraw/zinc/84/05/20/572840520.db2.gz JZZGRJXBMIGYBL-SCSAIBSYSA-N 0 0 167.168 0.105 10 0 ACAERN CCN(C)c1ncc(O)c(C)n1 75405641 572840525 /nfs/dbraw/zinc/84/05/25/572840525.db2.gz ULLCFSZPUPKMGX-UHFFFAOYSA-N 0 0 167.212 0.947 10 0 ACAERN C[NH+](C)CCc1cc(C(=O)[O-])on1 75405646 572840540 /nfs/dbraw/zinc/84/05/40/572840540.db2.gz MZEBOZAGVCJOLT-UHFFFAOYSA-N 0 0 184.195 0.477 10 0 ACAERN O=Cc1nc(-c2cc[nH]n2)c[nH]1 75408189 572840597 /nfs/dbraw/zinc/84/05/97/572840597.db2.gz NYZRGBKXPFQPCV-UHFFFAOYSA-N 0 0 162.152 0.612 10 0 ACAERN CC[C@@H](C)OC(=O)Cc1nonc1N 75412714 572840649 /nfs/dbraw/zinc/84/06/49/572840649.db2.gz SCVCULBXYSMSCO-RXMQYKEDSA-N 0 0 199.210 0.536 10 0 ACAERN COc1ccccc1CN=NC(N)N 71506744 572840814 /nfs/dbraw/zinc/84/08/14/572840814.db2.gz KBVGOXIKWSKVNW-UHFFFAOYSA-N 0 0 194.238 0.183 10 0 ACAERN O=C([O-])CCN1CCC[C@@H]2C[NH2+]C[C@H]21 299894692 572840766 /nfs/dbraw/zinc/84/07/66/572840766.db2.gz ZIGKFLUFZCQBOL-RKDXNWHRSA-N 0 0 198.266 0.145 10 0 ACAERN Cc1cc(OCCCO)ncc1N 86003452 572840843 /nfs/dbraw/zinc/84/08/43/572840843.db2.gz FRRQIKAIEOYUJQ-UHFFFAOYSA-N 0 0 182.223 0.733 10 0 ACAERN COc1ccccc1OCCN(C)N 71507346 572840911 /nfs/dbraw/zinc/84/09/11/572840911.db2.gz GUBLRHQLVHDBBW-UHFFFAOYSA-N 0 0 196.250 0.880 10 0 ACAERN CC(=O)C[C@H](C)NC(=O)N(C)C 307957332 572840918 /nfs/dbraw/zinc/84/09/18/572840918.db2.gz SDEVUGYXSRIDBO-LURJTMIESA-N 0 0 172.228 0.625 10 0 ACAERN CN(Cc1ccccc1)C(=S)NN 71507222 572840957 /nfs/dbraw/zinc/84/09/57/572840957.db2.gz CCCSKFUQQXLJKQ-UHFFFAOYSA-N 0 0 195.291 0.867 10 0 ACAERN CC(C)C1(C(=O)NCCO)CC1 307957798 572841018 /nfs/dbraw/zinc/84/10/18/572841018.db2.gz HLTQLDOSEXNYLB-UHFFFAOYSA-N 0 0 171.240 0.531 10 0 ACAERN CC[C@@H](C)NC(=O)Cc1nonc1N 75412632 572841024 /nfs/dbraw/zinc/84/10/24/572841024.db2.gz KVUQCERUOXDIEC-RXMQYKEDSA-N 0 0 198.226 0.109 10 0 ACAERN CC(C)c1nc(C=O)[nH]c1C(N)=O 75407881 572841083 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/nfs/dbraw/zinc/85/66/95/572856695.db2.gz OMQCBNMNOTYDHK-JGVFFNPUSA-N 0 0 186.255 0.585 10 0 ACAERN CCONC(=O)NCCCCF 308147208 572856745 /nfs/dbraw/zinc/85/67/45/572856745.db2.gz KUBQFSJILRDRPZ-UHFFFAOYSA-N 0 0 178.207 0.987 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)OCC(N)=O 308147071 572856880 /nfs/dbraw/zinc/85/68/80/572856880.db2.gz MHWOJPKOXDZUFN-RNFRBKRXSA-N 0 0 185.223 0.307 10 0 ACAERN CCON[C@H](C)C[C@@H]1CCC(=O)N1 308146902 572856813 /nfs/dbraw/zinc/85/68/13/572856813.db2.gz OMQCBNMNOTYDHK-SFYZADRCSA-N 0 0 186.255 0.585 10 0 ACAERN C[C@H](F)CCSc1nncn1N 307962542 572856914 /nfs/dbraw/zinc/85/69/14/572856914.db2.gz YEVMWYRQUPSVQN-YFKPBYRVSA-N 0 0 190.247 0.832 10 0 ACAERN CCSCCC(=O)NCCCO 308147406 572856833 /nfs/dbraw/zinc/85/68/33/572856833.db2.gz KXDFLMMAEUXAQH-UHFFFAOYSA-N 0 0 191.296 0.628 10 0 ACAERN CCc1ncc(N)c(COC)n1 75462007 572856855 /nfs/dbraw/zinc/85/68/55/572856855.db2.gz RWDWPELFOFQXLZ-UHFFFAOYSA-N 0 0 167.212 0.768 10 0 ACAERN CNCC(=O)OCc1ccc[nH]1 77262774 572856916 /nfs/dbraw/zinc/85/69/16/572856916.db2.gz RKLFJXOARGWOHN-UHFFFAOYSA-N 0 0 168.196 0.277 10 0 ACAERN COC1C[NH+](CC(C)(C)C(=O)[O-])C1 308146914 572856917 /nfs/dbraw/zinc/85/69/17/572856917.db2.gz ONAWDMCEZKMPDD-UHFFFAOYSA-N 0 0 187.239 0.428 10 0 ACAERN C[C@H](NS(=O)(=O)C(F)F)C1CC1 307962178 572856924 /nfs/dbraw/zinc/85/69/24/572856924.db2.gz XZMSOJYATMVZNU-BYPYZUCNSA-N 0 0 199.222 0.927 10 0 ACAERN C[C@@H](CCC[C@@H](C)[NH3+])C(=O)[N-]C#N 86076146 572857519 /nfs/dbraw/zinc/85/75/19/572857519.db2.gz UGIZPIFFRKQRPW-JGVFFNPUSA-N 0 0 183.255 0.737 10 0 ACAERN CC[C@@H](OC)[C@@H](NN)C1=COCC1 308146780 572857036 /nfs/dbraw/zinc/85/70/36/572857036.db2.gz ZILOGDTZERMPLD-BDAKNGLRSA-N 0 0 186.255 0.548 10 0 ACAERN C[C@@H]1C[C@H]1c1nn(C)c(N)c1C(N)=O 56960499 572857038 /nfs/dbraw/zinc/85/70/38/572857038.db2.gz FLINFBMXIGAVHL-RFZPGFLSSA-N 0 0 194.238 0.225 10 0 ACAERN Cc1[nH]c(=O)sc1C(=O)N(C)C 71553975 572857125 /nfs/dbraw/zinc/85/71/25/572857125.db2.gz XAWAJFKKEHVXNS-UHFFFAOYSA-N 0 0 186.236 0.447 10 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/nfs/dbraw/zinc/85/74/47/572857447.db2.gz NSHVKCATXASDCM-UHFFFAOYSA-N 0 0 181.191 0.609 10 0 ACAERN OC/C=C\COCOC/C=C\CO 308147535 572857448 /nfs/dbraw/zinc/85/74/48/572857448.db2.gz DNHRWLFLRGFYAE-CCAGOZQPSA-N 0 0 188.223 0.074 10 0 ACAERN CSCCN(C)C(=O)[C@H]1CCO1 308147464 572857459 /nfs/dbraw/zinc/85/74/59/572857459.db2.gz KZXRHUUGTGUSMK-SSDOTTSWSA-N 0 0 189.280 0.597 10 0 ACAERN COC1CC([N@@H+]2CC[C@@H](C(=O)[O-])C2)C1 234614483 572857474 /nfs/dbraw/zinc/85/74/74/572857474.db2.gz GXIMSAUIGWAGEY-AFPNSQJFSA-N 0 0 199.250 0.570 10 0 ACAERN O=C(CCCO)NCC1CC1 86086011 572858735 /nfs/dbraw/zinc/85/87/35/572858735.db2.gz XJMPEUKSSDAVCY-UHFFFAOYSA-N 0 0 157.213 0.285 10 0 ACAERN CCOC(=O)/C=C/[C@H](O)C[C@H](C)O 308147465 572857497 /nfs/dbraw/zinc/85/74/97/572857497.db2.gz DCBGVGSHANPSRV-VEVSIANRSA-N 0 0 188.223 0.238 10 0 ACAERN CC(C)OC(=O)CC(=O)NC1CC1 308146562 572857550 /nfs/dbraw/zinc/85/75/50/572857550.db2.gz LYROBCXDHGUWOX-UHFFFAOYSA-N 0 0 185.223 0.607 10 0 ACAERN Nc1ccc(CN2CCOCC2)o1 257584282 572857563 /nfs/dbraw/zinc/85/75/63/572857563.db2.gz WPSSEJMIPUMTGB-UHFFFAOYSA-N 0 0 182.223 0.694 10 0 ACAERN CC(C)[C@H](C)C(=O)N[C@H]1C[C@@H]1CO 308146653 572857572 /nfs/dbraw/zinc/85/75/72/572857572.db2.gz MBUIZKSTFYHTAY-YIZRAAEISA-N 0 0 185.267 0.776 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)CCOC 307962751 572857611 /nfs/dbraw/zinc/85/76/11/572857611.db2.gz YLJWOQVXWMAQQY-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN CSCc1noc(CCCO)n1 86085448 572860444 /nfs/dbraw/zinc/86/04/44/572860444.db2.gz PUFYJLUMEAPNFX-UHFFFAOYSA-N 0 0 188.252 0.858 10 0 ACAERN CC(C)[NH2+]CCCC(=O)[N-]C#N 86076112 572857661 /nfs/dbraw/zinc/85/76/61/572857661.db2.gz TXLXPPCMMCERMJ-UHFFFAOYSA-N 0 0 169.228 0.362 10 0 ACAERN C[C@H]([NH3+])CCC[C@@H](C)C(=O)[N-]C#N 86076153 572857693 /nfs/dbraw/zinc/85/76/93/572857693.db2.gz UGIZPIFFRKQRPW-SFYZADRCSA-N 0 0 183.255 0.737 10 0 ACAERN CCOC(=O)/C=C\[C@H](O)C[C@H](C)O 308147461 572857719 /nfs/dbraw/zinc/85/77/19/572857719.db2.gz DCBGVGSHANPSRV-QLFXJFTPSA-N 0 0 188.223 0.238 10 0 ACAERN [NH3+][C@H](C/C=C\c1ccncc1)C(=O)[O-] 118706971 572860846 /nfs/dbraw/zinc/86/08/46/572860846.db2.gz HXFLXMSKPQETRQ-JKERVTFKSA-N 0 0 192.218 0.897 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)OCC(N)=O 308147072 572857760 /nfs/dbraw/zinc/85/77/60/572857760.db2.gz MHWOJPKOXDZUFN-RQJHMYQMSA-N 0 0 185.223 0.307 10 0 ACAERN Nc1ccc(C[NH2+]CC(=O)[O-])cc1N 238589142 572857765 /nfs/dbraw/zinc/85/77/65/572857765.db2.gz LECQHQXDLWTKSS-UHFFFAOYSA-N 0 0 195.222 0.025 10 0 ACAERN CC(=O)OC[C@@H]1CCN(C(C)=O)C1 308147017 572857766 /nfs/dbraw/zinc/85/77/66/572857766.db2.gz MDXYNHRNGLPANM-SECBINFHSA-N 0 0 185.223 0.418 10 0 ACAERN NCC(=O)OCCc1ccco1 77263185 572857816 /nfs/dbraw/zinc/85/78/16/572857816.db2.gz DVKGLBNUPWNYID-UHFFFAOYSA-N 0 0 169.180 0.324 10 0 ACAERN CN(C)C(=O)CCn1cccc1C=O 71553599 572857821 /nfs/dbraw/zinc/85/78/21/572857821.db2.gz UEWROZHHQJNJIS-UHFFFAOYSA-N 0 0 194.234 0.779 10 0 ACAERN COC[C@H](C)NC(=O)CC[C@H](C)O 86086022 572857839 /nfs/dbraw/zinc/85/78/39/572857839.db2.gz 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/nfs/dbraw/zinc/85/79/86/572857986.db2.gz ISACYJUPYPILSN-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@H](O)C(=O)OC[C@H]1CCSC1 308147475 572857997 /nfs/dbraw/zinc/85/79/97/572857997.db2.gz LAIZTKSKUBHHEG-NKWVEPMBSA-N 0 0 190.264 0.664 10 0 ACAERN C[C@H](O)COC(=O)[C@@H]1CC1(C)C 307962770 572858005 /nfs/dbraw/zinc/85/80/05/572858005.db2.gz YMQAOELNIRRIRF-BQBZGAKWSA-N 0 0 172.224 0.957 10 0 ACAERN CCN(C)C(=O)CC[C@@H](C)O 86085915 572858021 /nfs/dbraw/zinc/85/80/21/572858021.db2.gz INUTUOSMCKQELD-SSDOTTSWSA-N 0 0 159.229 0.626 10 0 ACAERN CC[C@H](OC)[C@@H](NN)C1=COCC1 308146783 572858038 /nfs/dbraw/zinc/85/80/38/572858038.db2.gz ZILOGDTZERMPLD-IUCAKERBSA-N 0 0 186.255 0.548 10 0 ACAERN CSCCNC(=O)CC[C@H](C)O 86086293 572858046 /nfs/dbraw/zinc/85/80/46/572858046.db2.gz IPDHXOBEBYHWRX-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN CNCC(=O)OCc1ccco1 77263179 572858055 /nfs/dbraw/zinc/85/80/55/572858055.db2.gz XAFMWYWFGGKFOJ-UHFFFAOYSA-N 0 0 169.180 0.542 10 0 ACAERN O=C(CCCO)N[C@@H]1CCCOC1 86086336 572858058 /nfs/dbraw/zinc/85/80/58/572858058.db2.gz FSHOISAMCHXFEG-MRVPVSSYSA-N 0 0 187.239 0.054 10 0 ACAERN CC(C)c1n[nH]c(CCCO)n1 86085471 572858072 /nfs/dbraw/zinc/85/80/72/572858072.db2.gz NAFFSAIBQOJMRA-UHFFFAOYSA-N 0 0 169.228 0.853 10 0 ACAERN CC[C@H](CO)NC(=O)CC[C@@H](C)O 86085693 572858085 /nfs/dbraw/zinc/85/80/85/572858085.db2.gz DSJHHVIDERLJAK-HTQZYQBOSA-N 0 0 189.255 0.035 10 0 ACAERN CNC(=O)[C@H]1CCCN1[C@@H](C)C(C)=O 50154376 572858091 /nfs/dbraw/zinc/85/80/91/572858091.db2.gz NAMJFQYBJPGOJS-IONNQARKSA-N 0 0 198.266 0.174 10 0 ACAERN C[C@@H]1N=C(C[C@@H]2CCCO2)NC1=O 235369623 572862391 /nfs/dbraw/zinc/86/23/91/572862391.db2.gz SUWJERUJOGTZDP-BQBZGAKWSA-N 0 0 182.223 0.472 10 0 ACAERN CNC(=O)CC(=O)OCCCF 308146915 572858115 /nfs/dbraw/zinc/85/81/15/572858115.db2.gz KRGRRTWDHTTYOY-UHFFFAOYSA-N 0 0 177.175 0.025 10 0 ACAERN OCCCc1nc(C2CC2)no1 86085430 572858121 /nfs/dbraw/zinc/85/81/21/572858121.db2.gz SVIAJRJTTHQYTI-UHFFFAOYSA-N 0 0 168.196 0.872 10 0 ACAERN 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/nfs/dbraw/zinc/85/84/21/572858421.db2.gz GXBPIEYTMMJJQT-SSDOTTSWSA-N 0 0 198.222 0.846 10 0 ACAERN C[C@@H](O)CCC(=O)NC1CCC1 86086278 572858435 /nfs/dbraw/zinc/85/84/35/572858435.db2.gz KTZWPHDREQYCEZ-SSDOTTSWSA-N 0 0 171.240 0.816 10 0 ACAERN COC(=O)NCCNCc1cnco1 308147636 572858466 /nfs/dbraw/zinc/85/84/66/572858466.db2.gz MOYYDIXXHBCMQF-UHFFFAOYSA-N 0 0 199.210 0.120 10 0 ACAERN C[NH2+][C@@H](Cc1ccco1)C(=O)[O-] 77263161 572858513 /nfs/dbraw/zinc/85/85/13/572858513.db2.gz CJOZOQPUZZQHIX-ZETCQYMHSA-N 0 0 169.180 0.495 10 0 ACAERN N=C(N)C(=O)[C@H](N)Cc1ccccc1 238597166 572858579 /nfs/dbraw/zinc/85/85/79/572858579.db2.gz XDCYWGIMUQIIGC-MRVPVSSYSA-N 0 0 191.234 0.061 10 0 ACAERN C[C@H]1CCCN1C(=O)CCCO 86085828 572858592 /nfs/dbraw/zinc/85/85/92/572858592.db2.gz UQACQLGFKAVDLH-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN O=C(CCCO)NCC1CCC1 86085965 572858618 /nfs/dbraw/zinc/85/86/18/572858618.db2.gz MJQXICJBAODRSN-UHFFFAOYSA-N 0 0 171.240 0.675 10 0 ACAERN C[C@H](NC(=O)CCCO)C1CC1 86086047 572858708 /nfs/dbraw/zinc/85/87/08/572858708.db2.gz ZZXOWGQQDVFOGY-ZETCQYMHSA-N 0 0 171.240 0.674 10 0 ACAERN CC(C)C(=O)NC[C@H](CO)C1CC1 308147919 572858786 /nfs/dbraw/zinc/85/87/86/572858786.db2.gz MRJFHXKGLXFIGM-SECBINFHSA-N 0 0 185.267 0.777 10 0 ACAERN CN(C(=O)CCCO)c1ccccn1 86085842 572858810 /nfs/dbraw/zinc/85/88/10/572858810.db2.gz GDMIVAUTGWBMQM-UHFFFAOYSA-N 0 0 194.234 0.817 10 0 ACAERN C[C@@H](O)CCC(=O)N(C)C1CC1 86085927 572858829 /nfs/dbraw/zinc/85/88/29/572858829.db2.gz PVTVOHYZVQQSBH-SSDOTTSWSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@H](O)CNC(=O)C[C@@H]1C[C@@H]1C 308147921 572858855 /nfs/dbraw/zinc/85/88/55/572858855.db2.gz LGOLFYHFQQQLRK-FXQIFTODSA-N 0 0 171.240 0.530 10 0 ACAERN Cc1occ(C[N@@H+]2CC[C@@H](O)C2)c1N 257584944 572858860 /nfs/dbraw/zinc/85/88/60/572858860.db2.gz GQXRESGFKLINBG-SECBINFHSA-N 0 0 196.250 0.737 10 0 ACAERN C[C@@H](NC(=O)CCCO)C1CC1 86086048 572858879 /nfs/dbraw/zinc/85/88/79/572858879.db2.gz ZZXOWGQQDVFOGY-SSDOTTSWSA-N 0 0 171.240 0.674 10 0 ACAERN 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181.239 0.476 10 0 ACAERN O=Cc1cc(N2CCOCC2)co1 75549106 572860564 /nfs/dbraw/zinc/86/05/64/572860564.db2.gz NONCENLLRFFEAQ-UHFFFAOYSA-N 0 0 181.191 0.929 10 0 ACAERN CN(C)Cc1noc(CCCO)n1 86085595 572860570 /nfs/dbraw/zinc/86/05/70/572860570.db2.gz DJXVADKFZOXQHC-UHFFFAOYSA-N 0 0 185.227 0.056 10 0 ACAERN Nc1[nH]ccc1C[N@@H+]1CCC[C@H](O)C1 257584942 572860613 /nfs/dbraw/zinc/86/06/13/572860613.db2.gz GJUHEOKCTWOBFC-VIFPVBQESA-N 0 0 195.266 0.554 10 0 ACAERN Nc1[nH]c(N2CCOCC2)cc1C=O 75551890 572860640 /nfs/dbraw/zinc/86/06/40/572860640.db2.gz DSAUSTCHDIOHDD-UHFFFAOYSA-N 0 0 195.222 0.246 10 0 ACAERN O=Cc1cc(N2CCC[C@@H](O)C2)c[nH]1 75551694 572860714 /nfs/dbraw/zinc/86/07/14/572860714.db2.gz NSUPATLRMDCHQW-SNVBAGLBSA-N 0 0 194.234 0.788 10 0 ACAERN N[C@@H](CO)c1nnc(CC2CC2)o1 238600271 572860715 /nfs/dbraw/zinc/86/07/15/572860715.db2.gz HSQILHZBXWPKHG-LURJTMIESA-N 0 0 183.211 0.014 10 0 ACAERN [NH3+][C@@H](C/C=C\c1ccncc1)C(=O)[O-] 118706968 572860720 /nfs/dbraw/zinc/86/07/20/572860720.db2.gz 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257585144 572860836 /nfs/dbraw/zinc/86/08/36/572860836.db2.gz KYVYHRHNCSYVCK-XAVMHZPKSA-N 0 0 193.202 0.871 10 0 ACAERN O=C(CCCO)N1C[C@@H]2CC[C@H](C1)O2 86086782 572860849 /nfs/dbraw/zinc/86/08/49/572860849.db2.gz QPDIMUKZHCSYCI-DTORHVGOSA-N 0 0 199.250 0.149 10 0 ACAERN COC(=O)CSCc1ncno1 308147993 572860875 /nfs/dbraw/zinc/86/08/75/572860875.db2.gz LHPUAAQFXMZGFP-UHFFFAOYSA-N 0 0 188.208 0.476 10 0 ACAERN O=Cc1ccc(N2CCC[C@@H](O)C2)[nH]1 75551504 572860876 /nfs/dbraw/zinc/86/08/76/572860876.db2.gz NAIOHBRDMQQRKJ-SECBINFHSA-N 0 0 194.234 0.788 10 0 ACAERN CCc1nc(N)nc(OC)c1C 75555363 572864429 /nfs/dbraw/zinc/86/44/29/572864429.db2.gz ZZHSZBVGPLHJBW-UHFFFAOYSA-N 0 0 167.212 0.938 10 0 ACAERN Nc1cc(C[N@@H+]2CCC[C@H](O)C2)c[nH]1 257585028 572860889 /nfs/dbraw/zinc/86/08/89/572860889.db2.gz IIRKFSSZQAXWPM-VIFPVBQESA-N 0 0 195.266 0.554 10 0 ACAERN O=Cc1cc(N2CC[C@@H](O)C2)c[nH]1 75551684 572860890 /nfs/dbraw/zinc/86/08/90/572860890.db2.gz BJZKLILLQIRPEB-SECBINFHSA-N 0 0 180.207 0.398 10 0 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AGIKESMFWYPABS-ZETCQYMHSA-N 0 0 189.218 0.541 10 0 ACAERN C[C@@H](O)CCC(=O)NCc1c[nH]cn1 86086744 572863007 /nfs/dbraw/zinc/86/30/07/572863007.db2.gz PNOFBYHUIWFOKW-SSDOTTSWSA-N 0 0 197.238 0.187 10 0 ACAERN C[C@@H]1N=C(C[C@H]2CCCO2)NC1=O 235369777 572863021 /nfs/dbraw/zinc/86/30/21/572863021.db2.gz SUWJERUJOGTZDP-NKWVEPMBSA-N 0 0 182.223 0.472 10 0 ACAERN CN1C[C@@H]2Oc3coc(C=O)c3[C@@H]2C1 257586175 572863096 /nfs/dbraw/zinc/86/30/96/572863096.db2.gz SUYPSBGDJUZEGY-RQJHMYQMSA-N 0 0 193.202 0.882 10 0 ACAERN Cc1n[nH]cc1-c1o[nH]c(=O)c1N 257589588 572863031 /nfs/dbraw/zinc/86/30/31/572863031.db2.gz NDHZPEJILREEHC-UHFFFAOYSA-N 0 0 180.167 0.249 10 0 ACAERN CCOC[C@H](C)NC(=O)CCCO 86086603 572863064 /nfs/dbraw/zinc/86/30/64/572863064.db2.gz RPLRXILRSFXQKK-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN Cc1cnc(-n2[nH]c(N)cc2=O)o1 257589707 572863065 /nfs/dbraw/zinc/86/30/65/572863065.db2.gz PHHGYHCOHOUUGE-UHFFFAOYSA-N 0 0 180.167 0.457 10 0 ACAERN CCC[C@@H](O)Cn1cc(N)cn1 77263295 572865719 /nfs/dbraw/zinc/86/57/19/572865719.db2.gz PRHFZASAOWDSJO-MRVPVSSYSA-N 0 0 169.228 0.626 10 0 ACAERN Cc1n[nH]cc1CNC(=O)CCCO 86086386 572863106 /nfs/dbraw/zinc/86/31/06/572863106.db2.gz NMGCXNZFQXMYJU-UHFFFAOYSA-N 0 0 197.238 0.107 10 0 ACAERN C[C@H](O)C[N@@H+]1C[C@H](C(=O)[O-])C2(CC2)C1 714578386 572865721 /nfs/dbraw/zinc/86/57/21/572865721.db2.gz LVPDCJKYQRNMHZ-JGVFFNPUSA-N 0 0 199.250 0.164 10 0 ACAERN C[C@H](O)CCC(=O)NCc1ncc[nH]1 86086677 572863118 /nfs/dbraw/zinc/86/31/18/572863118.db2.gz QLVXRKNQTWUZNG-ZETCQYMHSA-N 0 0 197.238 0.187 10 0 ACAERN C[C@@H]1OCCN[C@@H]1c1nc(N)cs1 257586219 572863143 /nfs/dbraw/zinc/86/31/43/572863143.db2.gz XFNIPSSXHCCMHG-FSPLSTOPSA-N 0 0 199.279 0.775 10 0 ACAERN C[C@H](O)CCC(=O)NCc1cn[nH]c1 86086389 572863148 /nfs/dbraw/zinc/86/31/48/572863148.db2.gz SZZZIZCIUXFVDC-ZETCQYMHSA-N 0 0 197.238 0.187 10 0 ACAERN C[C@H](O)CCC(=O)NCc1cc[nH]n1 86086434 572863150 /nfs/dbraw/zinc/86/31/50/572863150.db2.gz UQEVKAJYZQFERH-ZETCQYMHSA-N 0 0 197.238 0.187 10 0 ACAERN CC[C@H](COC)NC(=O)CCCO 86086655 572863161 /nfs/dbraw/zinc/86/31/61/572863161.db2.gz LFTRECFQDPZVSD-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CN1C[C@@H]2c3c(coc3C=O)O[C@H]2C1 257586174 572863175 /nfs/dbraw/zinc/86/31/75/572863175.db2.gz SUYPSBGDJUZEGY-BQBZGAKWSA-N 0 0 193.202 0.882 10 0 ACAERN CC[C@](C)(O)CNC(=O)CCCO 86086711 572863201 /nfs/dbraw/zinc/86/32/01/572863201.db2.gz WLLSHCFFAXXBGM-VIFPVBQESA-N 0 0 189.255 0.036 10 0 ACAERN OCCCCc1nc(C2CC2)n[nH]1 86086801 572863248 /nfs/dbraw/zinc/86/32/48/572863248.db2.gz VFDYPLPIOUAHSH-UHFFFAOYSA-N 0 0 181.239 0.997 10 0 ACAERN C[C@H]1CN(C(=O)CCCO)C[C@@H]1C 86086785 572863266 /nfs/dbraw/zinc/86/32/66/572863266.db2.gz WGRQBWOZXIPYGA-IUCAKERBSA-N 0 0 185.267 0.873 10 0 ACAERN Cn1c(C=O)ccc1N1CC[C@@H](O)C1 75556907 572863268 /nfs/dbraw/zinc/86/32/68/572863268.db2.gz AJKKQJNQNUHIDK-SECBINFHSA-N 0 0 194.234 0.409 10 0 ACAERN O=C(CCCO)NCCC(F)(F)F 86086450 572863282 /nfs/dbraw/zinc/86/32/82/572863282.db2.gz VLYLMZCPRFCKIN-UHFFFAOYSA-N 0 0 199.172 0.828 10 0 ACAERN CC[C@@H](COC)NC(=O)CCCO 86086654 572863290 /nfs/dbraw/zinc/86/32/90/572863290.db2.gz LFTRECFQDPZVSD-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN NOC[C@@H](O)CNc1ccccc1 238593180 572863348 /nfs/dbraw/zinc/86/33/48/572863348.db2.gz VMNIGROCVUFNDN-VIFPVBQESA-N 0 0 182.223 0.350 10 0 ACAERN Cn1c(N)ccc1-c1cc[nH]n1 257592534 572863394 /nfs/dbraw/zinc/86/33/94/572863394.db2.gz VUFAXRNFZHQVKP-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN C[C@@H]1N=C(C[C@@H]2CCCCO2)NC1=O 235369574 572863397 /nfs/dbraw/zinc/86/33/97/572863397.db2.gz MQBXDRGGZCERIP-YUMQZZPRSA-N 0 0 196.250 0.862 10 0 ACAERN COCCOC(=O)c1cc[nH]n1 307964761 572865746 /nfs/dbraw/zinc/86/57/46/572865746.db2.gz BHPXTEZBLLENBU-UHFFFAOYSA-N 0 0 170.168 0.213 10 0 ACAERN CCOC(=O)[C@@H](CC)NCCF 307965381 572865750 /nfs/dbraw/zinc/86/57/50/572865750.db2.gz QIMOFRNMBZMKRP-SSDOTTSWSA-N 0 0 177.219 0.887 10 0 ACAERN CN(Cl)C=O 71617810 572863447 /nfs/dbraw/zinc/86/34/47/572863447.db2.gz TUIAQSKEFHFDRQ-UHFFFAOYSA-N 0 0 93.513 0.228 10 0 ACAERN Cc1cnc(-n2[nH]c(N)cc2=O)s1 257586390 572863451 /nfs/dbraw/zinc/86/34/51/572863451.db2.gz ZLZYIFNFINKZQF-UHFFFAOYSA-N 0 0 196.235 0.925 10 0 ACAERN C[C@@H]1C[C@@H](Nc2nnc(N)o2)CCO1 235372271 572863469 /nfs/dbraw/zinc/86/34/69/572863469.db2.gz SHQBVAHTIBLXAZ-RITPCOANSA-N 0 0 198.226 0.631 10 0 ACAERN CN1C[C@@H]2Oc3cc(C=O)oc3[C@@H]2C1 257586249 572863473 /nfs/dbraw/zinc/86/34/73/572863473.db2.gz YJXXMPHJSXHIIT-APPZFPTMSA-N 0 0 193.202 0.882 10 0 ACAERN Cc1cc(-n2[nH]c(N)cc2=O)no1 257589737 572863491 /nfs/dbraw/zinc/86/34/91/572863491.db2.gz SZDOUEHGPGVUHV-UHFFFAOYSA-N 0 0 180.167 0.457 10 0 ACAERN Cc1c(C(=O)[O-])cc[nH+]c1N 71621206 572863519 /nfs/dbraw/zinc/86/35/19/572863519.db2.gz NRMYRVWIEKYQLZ-UHFFFAOYSA-N 0 0 152.153 0.670 10 0 ACAERN NOC[C@@H](ON)c1ccccc1 75556193 572863537 /nfs/dbraw/zinc/86/35/37/572863537.db2.gz AAUNCWBEGATXND-MRVPVSSYSA-N 0 0 168.196 0.508 10 0 ACAERN Nc1c[nH]c(=O)n1-c1ccon1 257592491 572863572 /nfs/dbraw/zinc/86/35/72/572863572.db2.gz JHBRKNSFDOCMSY-UHFFFAOYSA-N 0 0 166.140 0.148 10 0 ACAERN CN(C)c1cc(C=O)c(N)n1C 75557343 572863574 /nfs/dbraw/zinc/86/35/74/572863574.db2.gz UMEKHRUGIWVTSX-UHFFFAOYSA-N 0 0 167.212 0.486 10 0 ACAERN C[C@@H]1N=C([C@H]2CC2(C)C)NC1=O 235371996 572863606 /nfs/dbraw/zinc/86/36/06/572863606.db2.gz HLDZUZJQYCRXTP-NTSWFWBYSA-N 0 0 166.224 0.949 10 0 ACAERN CN(C)c1cc(N)[nH]c1C=O 75555395 572863607 /nfs/dbraw/zinc/86/36/07/572863607.db2.gz FKDKBQSLUHOONK-UHFFFAOYSA-N 0 0 153.185 0.475 10 0 ACAERN NOC[C@H](O)CNc1ccccc1 238593460 572863616 /nfs/dbraw/zinc/86/36/16/572863616.db2.gz VMNIGROCVUFNDN-SECBINFHSA-N 0 0 182.223 0.350 10 0 ACAERN O=C([O-])C[C@]12CCC[C@H]1CC[NH2+]2 75557846 572863668 /nfs/dbraw/zinc/86/36/68/572863668.db2.gz RXBBTBNUJDMJML-IONNQARKSA-N 0 0 169.224 0.993 10 0 ACAERN CN[C@@H]1C(=O)c2cocc2N1C 257592488 572863695 /nfs/dbraw/zinc/86/36/95/572863695.db2.gz HUIFKVHEDUCXSY-QMMMGPOBSA-N 0 0 166.180 0.458 10 0 ACAERN COC(C)(C)[C@@H](O)Cc1cnn(C)c1 86071906 572863742 /nfs/dbraw/zinc/86/37/42/572863742.db2.gz KFIVSZWKTIEWLM-VIFPVBQESA-N 0 0 198.266 0.749 10 0 ACAERN C[C@@H]1N=C(Cc2ccncc2)NC1=O 235371178 572863763 /nfs/dbraw/zinc/86/37/63/572863763.db2.gz YGFSWWZAFZOAIZ-ZETCQYMHSA-N 0 0 189.218 0.541 10 0 ACAERN C[C@@H]1N=C(Cc2ccccn2)NC1=O 235371039 572863811 /nfs/dbraw/zinc/86/38/11/572863811.db2.gz QPFISYFDYUJADJ-ZETCQYMHSA-N 0 0 189.218 0.541 10 0 ACAERN Cn1cc(N2CCOCC2)cc1C=O 75557088 572863839 /nfs/dbraw/zinc/86/38/39/572863839.db2.gz BRGFICFSEHXYHE-UHFFFAOYSA-N 0 0 194.234 0.674 10 0 ACAERN COCCCCC[S@@](=O)CCO 307965698 572865854 /nfs/dbraw/zinc/86/58/54/572865854.db2.gz BSYOXNRDJCWDBY-GFCCVEGCSA-N 0 0 194.296 0.544 10 0 ACAERN NC(=O)O[C@H]1CC[C@H](OC(N)=O)C1 238609034 572863957 /nfs/dbraw/zinc/86/39/57/572863957.db2.gz HNRYHRPRNUZJBS-WHFBIAKZSA-N 0 0 188.183 0.098 10 0 ACAERN C[C@H]1OCCN[C@@H]1c1nc(N)cs1 257586221 572863991 /nfs/dbraw/zinc/86/39/91/572863991.db2.gz XFNIPSSXHCCMHG-VDTYLAMSSA-N 0 0 199.279 0.775 10 0 ACAERN C[C@@H]1OCCN[C@H]1c1nc(N)cs1 257586218 572864019 /nfs/dbraw/zinc/86/40/19/572864019.db2.gz XFNIPSSXHCCMHG-CAHLUQPWSA-N 0 0 199.279 0.775 10 0 ACAERN Nc1ccc(CN2CCC(=O)CC2)[nH]1 257586153 572864094 /nfs/dbraw/zinc/86/40/94/572864094.db2.gz RVXBOXVASQLYEO-UHFFFAOYSA-N 0 0 193.250 0.762 10 0 ACAERN CC(C)Nc1nc(O)cc(=O)[nH]1 75557583 572864111 /nfs/dbraw/zinc/86/41/11/572864111.db2.gz BKDYEBFKDKOMQE-UHFFFAOYSA-N 0 0 169.184 0.296 10 0 ACAERN Cc1cnc(-n2c(N)c[nH]c2=O)s1 257586183 572864179 /nfs/dbraw/zinc/86/41/79/572864179.db2.gz TYJRJMAFMLPSGN-UHFFFAOYSA-N 0 0 196.235 0.925 10 0 ACAERN C[C@@H]1N=C(C[C@H]2CCCCO2)NC1=O 235369747 572864193 /nfs/dbraw/zinc/86/41/93/572864193.db2.gz MQBXDRGGZCERIP-JGVFFNPUSA-N 0 0 196.250 0.862 10 0 ACAERN Cn1cc(N2CC[C@@H](O)C2)cc1C=O 75557097 572864199 /nfs/dbraw/zinc/86/41/99/572864199.db2.gz OGHMAHSEPKQARB-SNVBAGLBSA-N 0 0 194.234 0.409 10 0 ACAERN CC1(C)C[C@@H](C(=O)C=O)CCO1 75559251 572864293 /nfs/dbraw/zinc/86/42/93/572864293.db2.gz ZUQHQZHHQQPKAW-ZETCQYMHSA-N 0 0 170.208 0.960 10 0 ACAERN Cn1c(C=O)ccc1N1CC[C@H](O)C1 75556902 572864316 /nfs/dbraw/zinc/86/43/16/572864316.db2.gz AJKKQJNQNUHIDK-VIFPVBQESA-N 0 0 194.234 0.409 10 0 ACAERN CN1CC[C@@H]2[C@@H](C(=O)[O-])CC[N@@H+]2CC1 257586151 572864328 /nfs/dbraw/zinc/86/43/28/572864328.db2.gz RUUTULBEKLWPSJ-DTWKUNHWSA-N 0 0 198.266 0.097 10 0 ACAERN Cc1c[nH]c(-c2nc(C=O)c[nH]2)n1 257589548 572864345 /nfs/dbraw/zinc/86/43/45/572864345.db2.gz ICZXVBMIDFODSR-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN C[C@@H]1N=C([C@@H]2CC2(C)C)NC1=O 235371316 572864361 /nfs/dbraw/zinc/86/43/61/572864361.db2.gz HLDZUZJQYCRXTP-WDSKDSINSA-N 0 0 166.224 0.949 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]C[C@@H]2c3cocc3C[C@@H]21 257586188 572864365 /nfs/dbraw/zinc/86/43/65/572864365.db2.gz UQRGMBMYKPAIDI-ACLDMZEESA-N 0 0 193.202 0.592 10 0 ACAERN C[C@@H]1N=C([C@@H]2CCCO2)NC1=O 235371401 572864397 /nfs/dbraw/zinc/86/43/97/572864397.db2.gz PLMGASFHOWRPJS-WDSKDSINSA-N 0 0 168.196 0.082 10 0 ACAERN CSCC[C@@H](O)c1cnn(C)n1 307963984 572864559 /nfs/dbraw/zinc/86/45/59/572864559.db2.gz PFBQJFUEPDHJFI-SSDOTTSWSA-N 0 0 187.268 0.602 10 0 ACAERN Cc1cc(N)c(N2CC[C@H](O)C2)n1C 75559358 572864600 /nfs/dbraw/zinc/86/46/00/572864600.db2.gz NWTYIPCVDNKKKK-QMMMGPOBSA-N 0 0 195.266 0.487 10 0 ACAERN CSCC[C@H](O)c1cnn(C)n1 307963985 572864603 /nfs/dbraw/zinc/86/46/03/572864603.db2.gz PFBQJFUEPDHJFI-ZETCQYMHSA-N 0 0 187.268 0.602 10 0 ACAERN [NH3+][C@@H](C[C@@H](O)c1ccco1)C(=O)[O-] 238604215 572864627 /nfs/dbraw/zinc/86/46/27/572864627.db2.gz SJXXGFAKFWRZCH-NTSWFWBYSA-N 0 0 185.179 0.115 10 0 ACAERN Cc1csc(-n2c(N)c[nH]c2=O)n1 257586247 572864662 /nfs/dbraw/zinc/86/46/62/572864662.db2.gz YHSSKILUXAJFAL-UHFFFAOYSA-N 0 0 196.235 0.925 10 0 ACAERN COc1cccc(O)c1CCO 75555864 572864702 /nfs/dbraw/zinc/86/47/02/572864702.db2.gz COWLHEJQCKDEKJ-UHFFFAOYSA-N 0 0 168.192 0.936 10 0 ACAERN COC(=O)CN(C)CC[C@@H](C)F 308154382 572864713 /nfs/dbraw/zinc/86/47/13/572864713.db2.gz NXDWUHFZBQJIMZ-SSDOTTSWSA-N 0 0 177.219 0.839 10 0 ACAERN CC(=O)c1[nH]c(N)cc1N(C)C 75555263 572864714 /nfs/dbraw/zinc/86/47/14/572864714.db2.gz RAVUTXAUQLRNLF-UHFFFAOYSA-N 0 0 167.212 0.866 10 0 ACAERN COC(C)(C)[C@H](O)Cc1ncnn1C 86072626 572864718 /nfs/dbraw/zinc/86/47/18/572864718.db2.gz ANYCLPXYRLYBBZ-SSDOTTSWSA-N 0 0 199.254 0.144 10 0 ACAERN C[C@@H]1N=C([C@H]2CCCO2)NC1=O 235372062 572864766 /nfs/dbraw/zinc/86/47/66/572864766.db2.gz PLMGASFHOWRPJS-NTSWFWBYSA-N 0 0 168.196 0.082 10 0 ACAERN CN(C)c1cc(C=O)n(C)c1 75557090 572864794 /nfs/dbraw/zinc/86/47/94/572864794.db2.gz SPXWCDRXEPOQLF-UHFFFAOYSA-N 0 0 152.197 0.904 10 0 ACAERN C[C@H]1OCCN[C@H]1c1nc(N)cs1 257586220 572864857 /nfs/dbraw/zinc/86/48/57/572864857.db2.gz XFNIPSSXHCCMHG-IYSWYEEDSA-N 0 0 199.279 0.775 10 0 ACAERN COC(C)(C)[C@@H](O)Cc1ncnn1C 86072628 572864881 /nfs/dbraw/zinc/86/48/81/572864881.db2.gz ANYCLPXYRLYBBZ-ZETCQYMHSA-N 0 0 199.254 0.144 10 0 ACAERN CC(=O)Oc1ccc(ON)cc1 75555007 572864883 /nfs/dbraw/zinc/86/48/83/572864883.db2.gz JQZQEQYLFOUAKU-UHFFFAOYSA-N 0 0 167.164 0.864 10 0 ACAERN Nc1cocc1CN1CC(O)C1 257589755 572864894 /nfs/dbraw/zinc/86/48/94/572864894.db2.gz VVULUDHXUZYHAK-UHFFFAOYSA-N 0 0 168.196 0.038 10 0 ACAERN CN(C)c1c(C=O)cc(N)n1C 75557410 572864903 /nfs/dbraw/zinc/86/49/03/572864903.db2.gz WKCCWTUPIAORRH-UHFFFAOYSA-N 0 0 167.212 0.486 10 0 ACAERN Cn1c(C=O)cnc1N1CCOCC1 75561301 572864921 /nfs/dbraw/zinc/86/49/21/572864921.db2.gz WFNFGOAYZYCMMA-UHFFFAOYSA-N 0 0 195.222 0.069 10 0 ACAERN CCCC(=O)Cn1cncn1 50184642 572864952 /nfs/dbraw/zinc/86/49/52/572864952.db2.gz WGZDWTKRNWAJOS-UHFFFAOYSA-N 0 0 153.185 0.647 10 0 ACAERN Cc1c[nH]nc1-c1o[nH]c(=O)c1N 257589495 572864956 /nfs/dbraw/zinc/86/49/56/572864956.db2.gz APNZAOLGMYBCTN-UHFFFAOYSA-N 0 0 180.167 0.249 10 0 ACAERN Cc1cc(N)c(N2CC[C@@H](O)C2)n1C 75559363 572865003 /nfs/dbraw/zinc/86/50/03/572865003.db2.gz NWTYIPCVDNKKKK-MRVPVSSYSA-N 0 0 195.266 0.487 10 0 ACAERN Nc1cc(=O)n(-c2ncco2)[nH]1 257592493 572865019 /nfs/dbraw/zinc/86/50/19/572865019.db2.gz JJQZBZWYRKUOFG-UHFFFAOYSA-N 0 0 166.140 0.148 10 0 ACAERN CCC(=O)Cn1nc(C)nc1C 50180664 572865059 /nfs/dbraw/zinc/86/50/59/572865059.db2.gz SDDFETNONPALQS-UHFFFAOYSA-N 0 0 167.212 0.874 10 0 ACAERN CC(=O)c1cc(N(C)C)c(N)n1C 75557289 572865096 /nfs/dbraw/zinc/86/50/96/572865096.db2.gz VTNIFLBWMQAOKA-UHFFFAOYSA-N 0 0 181.239 0.876 10 0 ACAERN CC(=O)c1cc(N)c(N(C)C)n1C 75557215 572865116 /nfs/dbraw/zinc/86/51/16/572865116.db2.gz KOGQMOYPZODRAZ-UHFFFAOYSA-N 0 0 181.239 0.876 10 0 ACAERN CC1(C)C[C@H](C(=O)C=O)CCO1 75559246 572865148 /nfs/dbraw/zinc/86/51/48/572865148.db2.gz ZUQHQZHHQQPKAW-SSDOTTSWSA-N 0 0 170.208 0.960 10 0 ACAERN CC(=O)Oc1cccc(ON)c1 75555002 572865152 /nfs/dbraw/zinc/86/51/52/572865152.db2.gz ODFXBZUQXRZZBR-UHFFFAOYSA-N 0 0 167.164 0.864 10 0 ACAERN CN(C)c1c(N)cc(C=O)n1C 75557157 572865212 /nfs/dbraw/zinc/86/52/12/572865212.db2.gz NGGLZCNCBMMKLV-UHFFFAOYSA-N 0 0 167.212 0.486 10 0 ACAERN CCC(=O)CN1C(=O)CCCC1=O 50180911 572865229 /nfs/dbraw/zinc/86/52/29/572865229.db2.gz MTUKQHRGPMHMCJ-UHFFFAOYSA-N 0 0 183.207 0.505 10 0 ACAERN CCC[C@H]1NCN(CCF)C1=O 307965686 572865260 /nfs/dbraw/zinc/86/52/60/572865260.db2.gz QXHSVLBXXRHQIZ-SSDOTTSWSA-N 0 0 174.219 0.514 10 0 ACAERN C[C@@H]1N=C(c2cccc(O)c2)NC1=O 235374501 572865269 /nfs/dbraw/zinc/86/52/69/572865269.db2.gz KPIBZBULWQYBGK-LURJTMIESA-N 0 0 190.202 0.657 10 0 ACAERN CCC(=O)CN1CCS(=O)CC1 50179999 572865323 /nfs/dbraw/zinc/86/53/23/572865323.db2.gz FKIXLTGKVUSTOD-UHFFFAOYSA-N 0 0 189.280 0.030 10 0 ACAERN O=C([O-])C[C@@]12CCC[C@H]1CC[NH2+]2 75557841 572865353 /nfs/dbraw/zinc/86/53/53/572865353.db2.gz RXBBTBNUJDMJML-CBAPKCEASA-N 0 0 169.224 0.993 10 0 ACAERN C[C@@H]1N=C(c2ccc(F)cn2)NC1=O 235373877 572865364 /nfs/dbraw/zinc/86/53/64/572865364.db2.gz XVJYDKJIWGNCBP-YFKPBYRVSA-N 0 0 193.181 0.486 10 0 ACAERN CC(C)(C)[C@H](O)C[NH2+]CC(=O)[O-] 307965418 572865376 /nfs/dbraw/zinc/86/53/76/572865376.db2.gz QJTRGJWDDQGIEG-ZCFIWIBFSA-N 0 0 175.228 0.068 10 0 ACAERN CC(C)C1=CC(=O)N[C@H](N)N1 71791144 572865450 /nfs/dbraw/zinc/86/54/50/572865450.db2.gz GVHAFFIGZKIPMC-SSDOTTSWSA-N 0 0 155.201 0.328 10 0 ACAERN O=C([O-])C[C@]12CCC[C@@H]1CC[NH2+]2 75557843 572865452 /nfs/dbraw/zinc/86/54/52/572865452.db2.gz RXBBTBNUJDMJML-VXNVDRBHSA-N 0 0 169.224 0.993 10 0 ACAERN NOC[C@H](ON)c1ccccc1 75556196 572865456 /nfs/dbraw/zinc/86/54/56/572865456.db2.gz AAUNCWBEGATXND-QMMMGPOBSA-N 0 0 168.196 0.508 10 0 ACAERN CCC(=O)Cn1ccccc1=O 50180689 572865458 /nfs/dbraw/zinc/86/54/58/572865458.db2.gz WQTARFPSTIGQFL-UHFFFAOYSA-N 0 0 165.192 0.827 10 0 ACAERN COCCCCC[S@](=O)CCO 307965699 572865476 /nfs/dbraw/zinc/86/54/76/572865476.db2.gz BSYOXNRDJCWDBY-LBPRGKRZSA-N 0 0 194.296 0.544 10 0 ACAERN [NH3+][C@H](/C=C\c1cccnc1)CC(=O)[O-] 211507917 572865518 /nfs/dbraw/zinc/86/55/18/572865518.db2.gz IITALXOQJYRCLZ-ZBJFTSOASA-N 0 0 192.218 0.897 10 0 ACAERN CCOC(=O)[C@H](CC)NCCF 307965384 572865551 /nfs/dbraw/zinc/86/55/51/572865551.db2.gz QIMOFRNMBZMKRP-ZETCQYMHSA-N 0 0 177.219 0.887 10 0 ACAERN CCCCCNC(=O)C1COC1 307965549 572865555 /nfs/dbraw/zinc/86/55/55/572865555.db2.gz BPDIJFYQRPSXGL-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN CC(=O)COC(=O)c1ccon1 307965506 572865566 /nfs/dbraw/zinc/86/55/66/572865566.db2.gz QOQHWBNMKWAQHT-UHFFFAOYSA-N 0 0 169.136 0.420 10 0 ACAERN CCC(=O)CN1CCCCC1=O 50180830 572865637 /nfs/dbraw/zinc/86/56/37/572865637.db2.gz FUHQTKWVFCJRLK-UHFFFAOYSA-N 0 0 169.224 0.978 10 0 ACAERN CCC(=O)CSCCO 50181990 572865690 /nfs/dbraw/zinc/86/56/90/572865690.db2.gz MUTUVKWMPCRIHE-UHFFFAOYSA-N 0 0 148.227 0.691 10 0 ACAERN CCCOC(=O)NCC[C@@H](C)O 307965523 572865797 /nfs/dbraw/zinc/86/57/97/572865797.db2.gz QPJBYTWDGLTNKB-SSDOTTSWSA-N 0 0 175.228 0.894 10 0 ACAERN CC[C@H](CN1C(=O)CN[C@H]1C)OC 308154895 572865868 /nfs/dbraw/zinc/86/58/68/572865868.db2.gz AASXGRMCPVXLEC-HTQZYQBOSA-N 0 0 186.255 0.189 10 0 ACAERN CCC(=O)COCCOC 50181154 572865901 /nfs/dbraw/zinc/86/59/01/572865901.db2.gz YQXNIMGZZIJSEA-UHFFFAOYSA-N 0 0 146.186 0.629 10 0 ACAERN Cc1[nH]nc2cc(C)n(N)c(=O)c12 75568353 572866046 /nfs/dbraw/zinc/86/60/46/572866046.db2.gz HNEAFGDWUVTUAA-UHFFFAOYSA-N 0 0 178.195 0.055 10 0 ACAERN C[C@H](O)C[N@@H+]1C[C@@H](C(=O)[O-])C2(CC2)C1 714578394 572866082 /nfs/dbraw/zinc/86/60/82/572866082.db2.gz LVPDCJKYQRNMHZ-YUMQZZPRSA-N 0 0 199.250 0.164 10 0 ACAERN O=C1Cc2c(O)cc(O)cc2CN1 75569002 572866088 /nfs/dbraw/zinc/86/60/88/572866088.db2.gz PRSAUYZTPFMLRY-UHFFFAOYSA-N 0 0 179.175 0.270 10 0 ACAERN CC(C)Cc1nnc(CCO)o1 77263558 572866118 /nfs/dbraw/zinc/86/61/18/572866118.db2.gz KPEPULSSMHRIGQ-UHFFFAOYSA-N 0 0 170.212 0.803 10 0 ACAERN Cc1cnccc1C1=N[C@@H](C)C(=O)N1 235374664 572866164 /nfs/dbraw/zinc/86/61/64/572866164.db2.gz OMDXIGDGWYNTGC-ZETCQYMHSA-N 0 0 189.218 0.655 10 0 ACAERN Cc1nccc(C2=N[C@@H](C)C(=O)N2)n1 235374609 572866184 /nfs/dbraw/zinc/86/61/84/572866184.db2.gz IYFYLVDBGQQYFK-YFKPBYRVSA-N 0 0 190.206 0.050 10 0 ACAERN CC1=NN(c2ncnc(N)n2)CC1 75568376 572866194 /nfs/dbraw/zinc/86/61/94/572866194.db2.gz ZDWWHANIVIJTCH-UHFFFAOYSA-N 0 0 178.199 0.040 10 0 ACAERN CC[C@H](O)COCCCOC 50182145 572866199 /nfs/dbraw/zinc/86/61/99/572866199.db2.gz KPOHWUQDTQTYHY-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN O=C1C[C@@H](O)c2cc(O)ccc2N1 75568991 572866215 /nfs/dbraw/zinc/86/62/15/572866215.db2.gz VHAMBFMOLCATMW-MRVPVSSYSA-N 0 0 179.175 0.768 10 0 ACAERN COC(C)(C)C(=O)Cc1ncnn1C 86071569 572866224 /nfs/dbraw/zinc/86/62/24/572866224.db2.gz MIHPYKFENSWLIP-UHFFFAOYSA-N 0 0 197.238 0.352 10 0 ACAERN CSC1(C(=O)OC2COC2)CC1 308154825 572866228 /nfs/dbraw/zinc/86/62/28/572866228.db2.gz ODCOTKVUMBMLSR-UHFFFAOYSA-N 0 0 188.248 0.824 10 0 ACAERN COCC(=O)OCc1nccs1 307964710 572866231 /nfs/dbraw/zinc/86/62/31/572866231.db2.gz BFFMXBZCHQCSAO-UHFFFAOYSA-N 0 0 187.220 0.833 10 0 ACAERN COC(C)(C)C(=O)Cc1cnn(C)c1 86071814 572866263 /nfs/dbraw/zinc/86/62/63/572866263.db2.gz WOWXOTAUCNKFDV-UHFFFAOYSA-N 0 0 196.250 0.957 10 0 ACAERN Cn1c(=O)oc2ccc(NN)cc21 75569130 572866243 /nfs/dbraw/zinc/86/62/43/572866243.db2.gz BEIDFFCBFFKDME-UHFFFAOYSA-N 0 0 179.179 0.417 10 0 ACAERN CCC(O)(CC)C[C@H]([NH3+])C(=O)[O-] 75565409 572866256 /nfs/dbraw/zinc/86/62/56/572866256.db2.gz IYWKAPNDZYGKHD-LURJTMIESA-N 0 0 175.228 0.340 10 0 ACAERN NC(=O)[C@@H](O)C/C=C/c1ccccc1 238614894 572866262 /nfs/dbraw/zinc/86/62/62/572866262.db2.gz JCQLNIAXRQYIII-QBBOHKLWSA-N 0 0 191.230 0.936 10 0 ACAERN C[C@@H]1N=C([C@]2(C)CCCCO2)NC1=O 235372452 572866271 /nfs/dbraw/zinc/86/62/71/572866271.db2.gz ROUVSQPTTVGXPM-XVKPBYJWSA-N 0 0 196.250 0.862 10 0 ACAERN Cc1cc2nnnn2cc1N 71787147 572866362 /nfs/dbraw/zinc/86/63/62/572866362.db2.gz QGZPDWLCCWSQKO-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN Nc1ccccc1-n1ncoc1=O 75567101 572866392 /nfs/dbraw/zinc/86/63/92/572866392.db2.gz GEDKQQXANNCLDL-UHFFFAOYSA-N 0 0 177.163 0.408 10 0 ACAERN CC(=O)NCCCC(=O)N1CCC1 308154152 572866439 /nfs/dbraw/zinc/86/64/39/572866439.db2.gz QDSASQKERGIGKB-UHFFFAOYSA-N 0 0 184.239 0.135 10 0 ACAERN COC(=O)[C@H](C)OC(=O)C(F)F 307964789 572866445 /nfs/dbraw/zinc/86/64/45/572866445.db2.gz BIGUOZSJXCWSNU-VKHMYHEASA-N 0 0 182.122 0.356 10 0 ACAERN C[C@H]1CC=NN1c1ncnc(N)n1 75568384 572866448 /nfs/dbraw/zinc/86/64/48/572866448.db2.gz SZOOIZMWIKBYKS-YFKPBYRVSA-N 0 0 178.199 0.038 10 0 ACAERN Cc1cccc(C2=N[C@@H](C)C(=O)N2)n1 235374342 572866449 /nfs/dbraw/zinc/86/64/49/572866449.db2.gz PZPQQQSITYBLGC-ZETCQYMHSA-N 0 0 189.218 0.655 10 0 ACAERN CC(C)C[C@H](O)C(=O)NC1CC1 77264459 572866479 /nfs/dbraw/zinc/86/64/79/572866479.db2.gz WOOPXVIQYKGCRZ-QMMMGPOBSA-N 0 0 171.240 0.672 10 0 ACAERN C[C@@H]1NC(=O)CN(CC2(C)CC2)C1=O 235378808 572866492 /nfs/dbraw/zinc/86/64/92/572866492.db2.gz QDKBQDMKQJZAJJ-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@@H]1N=C(c2cscn2)NC1=O 235375219 572866507 /nfs/dbraw/zinc/86/65/07/572866507.db2.gz JJEAEODAXXPPKI-BYPYZUCNSA-N 0 0 181.220 0.408 10 0 ACAERN C[C@@](O)(C[NH3+])c1ccc(C(=O)[O-])o1 235380546 572867269 /nfs/dbraw/zinc/86/72/69/572867269.db2.gz JIXZXTRAOVXREU-MRVPVSSYSA-N 0 0 185.179 0.144 10 0 ACAERN CCCCN(C)C(=O)C1COC1 307965693 572866697 /nfs/dbraw/zinc/86/66/97/572866697.db2.gz BSVUQTUPEJBPOQ-UHFFFAOYSA-N 0 0 171.240 0.891 10 0 ACAERN CCOC(=O)CCCN(C)OC 307967211 572872110 /nfs/dbraw/zinc/87/21/10/572872110.db2.gz CVNOBYZEIAFEPF-UHFFFAOYSA-N 0 0 175.228 0.823 10 0 ACAERN C[C@H]1NC(N=N)Nc2ccccc21 75566682 572866593 /nfs/dbraw/zinc/86/65/93/572866593.db2.gz UDSWERJRZYLGBQ-ZCFIWIBFSA-N 0 0 176.223 0.802 10 0 ACAERN COC(C)(C)[C@H](C(=O)[O-])[C@@H](C)[NH3+] 75565383 572866615 /nfs/dbraw/zinc/86/66/15/572866615.db2.gz WDOGBXATZNZLGJ-RITPCOANSA-N 0 0 175.228 0.459 10 0 ACAERN Cc1ccoc1C1=N[C@@H](C)C(=O)N1 235375717 572866621 /nfs/dbraw/zinc/86/66/21/572866621.db2.gz SLFATJXLWKJADU-LURJTMIESA-N 0 0 178.191 0.853 10 0 ACAERN Cc1occc1C1=N[C@@H](C)C(=O)N1 235374807 572866646 /nfs/dbraw/zinc/86/66/46/572866646.db2.gz CROGKNPGGXTLEO-YFKPBYRVSA-N 0 0 178.191 0.853 10 0 ACAERN COCC[N@@H+]1C[C@@H](C(=O)[O-])C2(CC2)C1 714577592 572866656 /nfs/dbraw/zinc/86/66/56/572866656.db2.gz IIVIYNFYKGPXQW-QMMMGPOBSA-N 0 0 199.250 0.429 10 0 ACAERN Nc1cccc2c(=O)[nH]c(=O)oc12 75568167 572866659 /nfs/dbraw/zinc/86/66/59/572866659.db2.gz RGGLKCKVAOQPLC-UHFFFAOYSA-N 0 0 178.147 0.064 10 0 ACAERN C[C@@H]1N=C(c2ccoc2)NC1=O 235374758 572866671 /nfs/dbraw/zinc/86/66/71/572866671.db2.gz GBBNLAOSMCRXAW-YFKPBYRVSA-N 0 0 164.164 0.545 10 0 ACAERN CCC[N@H+](C)CCC(=O)[N-]OC 307965550 572866714 /nfs/dbraw/zinc/86/67/14/572866714.db2.gz BPFSXHQMRYFPBM-UHFFFAOYSA-N 0 0 174.244 0.396 10 0 ACAERN CCC[C@H](O)Cn1cc(N)cn1 77263292 572866746 /nfs/dbraw/zinc/86/67/46/572866746.db2.gz PRHFZASAOWDSJO-QMMMGPOBSA-N 0 0 169.228 0.626 10 0 ACAERN C[C@H](OC(=O)CO)[C@H]1CCCO1 308156162 572872345 /nfs/dbraw/zinc/87/23/45/572872345.db2.gz PBIALAUQCXSHIZ-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN O=C1C[C@H](O)c2cc(O)ccc2N1 75568992 572867362 /nfs/dbraw/zinc/86/73/62/572867362.db2.gz VHAMBFMOLCATMW-QMMMGPOBSA-N 0 0 179.175 0.768 10 0 ACAERN C[C@@H](O)C[N@@H+]1C[C@@H](C(=O)[O-])C2(CC2)C1 714578389 572866767 /nfs/dbraw/zinc/86/67/67/572866767.db2.gz LVPDCJKYQRNMHZ-SFYZADRCSA-N 0 0 199.250 0.164 10 0 ACAERN CC(C)C1=CC(=O)N[C@@H](N)N1 71791143 572866845 /nfs/dbraw/zinc/86/68/45/572866845.db2.gz GVHAFFIGZKIPMC-ZETCQYMHSA-N 0 0 155.201 0.328 10 0 ACAERN CC[C@@H](C[NH2+]CCCC(=O)[O-])OC 308154940 572866854 /nfs/dbraw/zinc/86/68/54/572866854.db2.gz ACNXWLCWZDFQON-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN CC(C)[C@H](CO)[NH2+][C@@H](C)CC(=O)[O-] 86123458 572866888 /nfs/dbraw/zinc/86/68/88/572866888.db2.gz PQFCDSVGAIRWFI-YUMQZZPRSA-N 0 0 189.255 0.456 10 0 ACAERN Nc1nc(NC2CC(C3CC3)C2)n[nH]1 714579264 572866896 /nfs/dbraw/zinc/86/68/96/572866896.db2.gz ZENMJJSUPQZIGD-UHFFFAOYSA-N 0 0 193.254 0.987 10 0 ACAERN CC/C=C/C(=O)OCCC(N)=O 307965559 572867017 /nfs/dbraw/zinc/86/70/17/572867017.db2.gz BQBBNPZNJFCGIF-ONEGZZNKSA-N 0 0 171.196 0.371 10 0 ACAERN C[C@@H]1SCC[C@H]1[NH2+]Cc1nnn[n-]1 235373783 572867059 /nfs/dbraw/zinc/86/70/59/572867059.db2.gz HGAINQHHQVJZQN-NTSWFWBYSA-N 0 0 199.283 0.183 10 0 ACAERN C[C@@](O)(CO)c1cncc(F)c1 235379269 572867071 /nfs/dbraw/zinc/86/70/71/572867071.db2.gz KGCLFOCBODQBJY-MRVPVSSYSA-N 0 0 171.171 0.421 10 0 ACAERN CO[C@@H](C)C(=O)OCCC(C)=O 307965568 572867120 /nfs/dbraw/zinc/86/71/20/572867120.db2.gz BQMOUIIKABJUFB-ZETCQYMHSA-N 0 0 174.196 0.544 10 0 ACAERN C[C@@H]1Cc2c(N)ncnc2NC1=O 75568350 572867129 /nfs/dbraw/zinc/86/71/29/572867129.db2.gz JHYWCDVSZGXYGC-SCSAIBSYSA-N 0 0 178.195 0.190 10 0 ACAERN O[C@@H]1C[C@@H]1c1cccnc1 23927617 572867173 /nfs/dbraw/zinc/86/71/73/572867173.db2.gz PZIQVIMNZHPNGD-HTQZYQBOSA-N 0 0 135.166 0.930 10 0 ACAERN CNCc1nnn(CC(C)C)n1 77263317 572867197 /nfs/dbraw/zinc/86/71/97/572867197.db2.gz FBRIAYQKWKGWAM-UHFFFAOYSA-N 0 0 169.232 0.049 10 0 ACAERN COC(=O)[C@@H](C)N[C@H](CO)C(C)C 86121925 572867301 /nfs/dbraw/zinc/86/73/01/572867301.db2.gz DCOLUKVCEODSEP-HTQZYQBOSA-N 0 0 189.255 0.154 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H](O)Cc1nncn1C 689770303 572867317 /nfs/dbraw/zinc/86/73/17/572867317.db2.gz ALCLXSMLJLMJJE-GJMOJQLCSA-N 0 0 181.239 0.375 10 0 ACAERN CC(C)[C@H](CO)[NH2+][C@H](C)CC(=O)[O-] 86123464 572867321 /nfs/dbraw/zinc/86/73/21/572867321.db2.gz PQFCDSVGAIRWFI-SFYZADRCSA-N 0 0 189.255 0.456 10 0 ACAERN O[C@@H]1C[C@H]1c1ccncn1 23927859 572867336 /nfs/dbraw/zinc/86/73/36/572867336.db2.gz JHNVCIIDBIVRCM-CAHLUQPWSA-N 0 0 136.154 0.325 10 0 ACAERN CCCNC(=O)C1(CCO)CC1 307965560 572867546 /nfs/dbraw/zinc/86/75/46/572867546.db2.gz BQCPCBJZPNNNMZ-UHFFFAOYSA-N 0 0 171.240 0.675 10 0 ACAERN CC(C)CCn1nnc(CN)n1 77263315 572867565 /nfs/dbraw/zinc/86/75/65/572867565.db2.gz NPPLGZFATCDVMA-UHFFFAOYSA-N 0 0 169.232 0.178 10 0 ACAERN COC(=O)[C@@H](C)OC(=O)C(F)F 307964786 572867585 /nfs/dbraw/zinc/86/75/85/572867585.db2.gz BIGUOZSJXCWSNU-GSVOUGTGSA-N 0 0 182.122 0.356 10 0 ACAERN COC(C)(C)[C@H](C(=O)[O-])[C@H](C)[NH3+] 75565380 572867611 /nfs/dbraw/zinc/86/76/11/572867611.db2.gz WDOGBXATZNZLGJ-WDSKDSINSA-N 0 0 175.228 0.459 10 0 ACAERN O[C@H]1C[C@@H]2C[C@H]1[C@@H]1CC[C@H](O)[C@H]21 71786884 572867616 /nfs/dbraw/zinc/86/76/16/572867616.db2.gz FADYYDJZPDURNG-CZGZKWGZSA-N 0 0 168.236 0.774 10 0 ACAERN CCOC(=O)CN[C@@H](CO)C(C)C 86123788 572867625 /nfs/dbraw/zinc/86/76/25/572867625.db2.gz CXKSZRCRTIISAX-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN CC(C)[C@@H](CO)[NH2+]C[C@@H](C)C(=O)[O-] 86123950 572867705 /nfs/dbraw/zinc/86/77/05/572867705.db2.gz QEPROIPMQUPUSY-HTQZYQBOSA-N 0 0 189.255 0.314 10 0 ACAERN CC(C)[C@H](CO)NCC(F)F 86123667 572868833 /nfs/dbraw/zinc/86/88/33/572868833.db2.gz HCJKAMVPTMDUTR-LURJTMIESA-N 0 0 167.199 0.858 10 0 ACAERN C[C@H]1Cc2ccccc2C(=O)N1N 75566616 572867760 /nfs/dbraw/zinc/86/77/60/572867760.db2.gz LZPKWONYHFSBOB-ZETCQYMHSA-N 0 0 176.219 0.947 10 0 ACAERN O[C@H]1C[C@@H]1c1ccccn1 23927810 572867869 /nfs/dbraw/zinc/86/78/69/572867869.db2.gz ORUHMZSZWYPRJZ-SVRRBLITSA-N 0 0 135.166 0.930 10 0 ACAERN C[C@H]1C(=O)NCC(=O)N1CC1(C)CC1 235373095 572867912 /nfs/dbraw/zinc/86/79/12/572867912.db2.gz VJOAYCGHZOMZDX-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 ACAERN CCC[C@@H]1NCN(CCF)C1=O 307965687 572867918 /nfs/dbraw/zinc/86/79/18/572867918.db2.gz QXHSVLBXXRHQIZ-ZETCQYMHSA-N 0 0 174.219 0.514 10 0 ACAERN CC[C@@H]([NH2+][C@H](CO)C(C)C)C(=O)[O-] 86123656 572867929 /nfs/dbraw/zinc/86/79/29/572867929.db2.gz MCLRIMXDZBBTLT-HTQZYQBOSA-N 0 0 189.255 0.456 10 0 ACAERN Cc1cnc(C2=N[C@@H](C)C(=O)N2)nc1 235375321 572868030 /nfs/dbraw/zinc/86/80/30/572868030.db2.gz IMRIXRYODYKOMA-LURJTMIESA-N 0 0 190.206 0.050 10 0 ACAERN CO[C@H](C)C(=O)OCCC(C)=O 307965567 572868073 /nfs/dbraw/zinc/86/80/73/572868073.db2.gz BQMOUIIKABJUFB-SSDOTTSWSA-N 0 0 174.196 0.544 10 0 ACAERN CCC(O)(CC)C[C@@H]([NH3+])C(=O)[O-] 75565410 572868095 /nfs/dbraw/zinc/86/80/95/572868095.db2.gz IYWKAPNDZYGKHD-ZCFIWIBFSA-N 0 0 175.228 0.340 10 0 ACAERN CC[C@H]([NH2+][C@H](CO)C(C)C)C(=O)[O-] 86123654 572868097 /nfs/dbraw/zinc/86/80/97/572868097.db2.gz MCLRIMXDZBBTLT-JGVFFNPUSA-N 0 0 189.255 0.456 10 0 ACAERN CC(C)(C)[C@@H](O)C[NH2+]CC(=O)[O-] 307965416 572868098 /nfs/dbraw/zinc/86/80/98/572868098.db2.gz QJTRGJWDDQGIEG-LURJTMIESA-N 0 0 175.228 0.068 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](O)Cc1nncn1C 689770515 572868133 /nfs/dbraw/zinc/86/81/33/572868133.db2.gz ALCLXSMLJLMJJE-PRJMDXOYSA-N 0 0 181.239 0.375 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](O)Cc1nncn1C 689770267 572868145 /nfs/dbraw/zinc/86/81/45/572868145.db2.gz ALCLXSMLJLMJJE-CSMHCCOUSA-N 0 0 181.239 0.375 10 0 ACAERN CC(C)[C@@H](CO)[NH2+]C[C@H](C)C(=O)[O-] 86123954 572868231 /nfs/dbraw/zinc/86/82/31/572868231.db2.gz QEPROIPMQUPUSY-JGVFFNPUSA-N 0 0 189.255 0.314 10 0 ACAERN C[C@@H]1CC=NN1c1ncnc(N)n1 75568382 572868264 /nfs/dbraw/zinc/86/82/64/572868264.db2.gz SZOOIZMWIKBYKS-RXMQYKEDSA-N 0 0 178.199 0.038 10 0 ACAERN CC(C)[C@H](CO)[NH2+]C[C@@H](C)C(=O)[O-] 86123952 572869754 /nfs/dbraw/zinc/86/97/54/572869754.db2.gz QEPROIPMQUPUSY-SFYZADRCSA-N 0 0 189.255 0.314 10 0 ACAERN C[C@H]1Cc2c(N)ncnc2NC1=O 75568351 572868368 /nfs/dbraw/zinc/86/83/68/572868368.db2.gz JHYWCDVSZGXYGC-BYPYZUCNSA-N 0 0 178.195 0.190 10 0 ACAERN CC[C@]1(C)C[C@H]1C(=O)NCCO 307966052 572868392 /nfs/dbraw/zinc/86/83/92/572868392.db2.gz BVYANVYOVDMWLT-IONNQARKSA-N 0 0 171.240 0.531 10 0 ACAERN COCCCNC(C)=CC(N)=O 307966317 572868427 /nfs/dbraw/zinc/86/84/27/572868427.db2.gz CCJVCTWPHHOBOC-SREVYHEPSA-N 0 0 172.228 0.002 10 0 ACAERN O=C1COCN1c1ccc(O)cc1 75569032 572868434 /nfs/dbraw/zinc/86/84/34/572868434.db2.gz JQVZMZQFNVPHEP-UHFFFAOYSA-N 0 0 179.175 0.713 10 0 ACAERN CC(C)[C@H](CO)NCc1ncccn1 86123879 572868443 /nfs/dbraw/zinc/86/84/43/572868443.db2.gz GEZNZIBCIPRFEY-VIFPVBQESA-N 0 0 195.266 0.583 10 0 ACAERN COCC[N@@H+]1C[C@H](C(=O)[O-])C2(CC2)C1 714577587 572868471 /nfs/dbraw/zinc/86/84/71/572868471.db2.gz IIVIYNFYKGPXQW-MRVPVSSYSA-N 0 0 199.250 0.429 10 0 ACAERN COCCNc1nc(CO)cs1 307966367 572868518 /nfs/dbraw/zinc/86/85/18/572868518.db2.gz CEMYXWCVSXBSML-UHFFFAOYSA-N 0 0 188.252 0.694 10 0 ACAERN Cc1ccnc(C2=N[C@@H](C)C(=O)N2)c1 235372845 572868540 /nfs/dbraw/zinc/86/85/40/572868540.db2.gz JKYBVBWORSXSHJ-ZETCQYMHSA-N 0 0 189.218 0.655 10 0 ACAERN CC(C)[C@H](CO)[NH2+]C[C@H](C)C(=O)[O-] 86123957 572868682 /nfs/dbraw/zinc/86/86/82/572868682.db2.gz QEPROIPMQUPUSY-YUMQZZPRSA-N 0 0 189.255 0.314 10 0 ACAERN CC(C)C(=O)NCCOCCCO 308155035 572868701 /nfs/dbraw/zinc/86/87/01/572868701.db2.gz QPTTWWRXLAJSPD-UHFFFAOYSA-N 0 0 189.255 0.158 10 0 ACAERN CCOC(=O)/C=C\C1OCCO1 211503771 572868736 /nfs/dbraw/zinc/86/87/36/572868736.db2.gz RJMVRPHVBPKMMR-ARJAWSKDSA-N 0 0 172.180 0.479 10 0 ACAERN COCCCNC(C)=CC(N)=O 307966319 572868808 /nfs/dbraw/zinc/86/88/08/572868808.db2.gz CCJVCTWPHHOBOC-VOTSOKGWSA-N 0 0 172.228 0.002 10 0 ACAERN N=C(N)C(=O)[C@@H](N)Cc1ccccc1 238613175 572868913 /nfs/dbraw/zinc/86/89/13/572868913.db2.gz XDCYWGIMUQIIGC-QMMMGPOBSA-N 0 0 191.234 0.061 10 0 ACAERN CCCOC(=O)Cn1nccn1 307966074 572868983 /nfs/dbraw/zinc/86/89/83/572868983.db2.gz BXRYNVTXNYUAKF-UHFFFAOYSA-N 0 0 169.184 0.231 10 0 ACAERN C[C@@H]1OCc2c1cnc(C[NH3+])c2[O-] 75569957 572868985 /nfs/dbraw/zinc/86/89/85/572868985.db2.gz LYGBFMCXQFCBNU-YFKPBYRVSA-N 0 0 180.207 0.837 10 0 ACAERN CCOC(=O)[C@H](CC)N(C)C#N 307966748 572868992 /nfs/dbraw/zinc/86/89/92/572868992.db2.gz CMVGUTGJBJACPX-ZETCQYMHSA-N 0 0 170.212 0.741 10 0 ACAERN CN(CC1CC1)C(=O)[C@H]1CCO1 307966057 572869025 /nfs/dbraw/zinc/86/90/25/572869025.db2.gz BWTZQOVLTVOWGJ-MRVPVSSYSA-N 0 0 169.224 0.644 10 0 ACAERN CC(C)[C@H](CO)[NH2+][C@H](C)C(=O)[O-] 86122297 572869046 /nfs/dbraw/zinc/86/90/46/572869046.db2.gz MYUFNLRDGNEBIX-RQJHMYQMSA-N 0 0 175.228 0.066 10 0 ACAERN CCN(CC)[C@@]1(C)C=CC(=O)N1N 75576321 572869047 /nfs/dbraw/zinc/86/90/47/572869047.db2.gz UMENOHGNXVKXQZ-SECBINFHSA-N 0 0 183.255 0.317 10 0 ACAERN Cc1ccccc1OC(=O)CNN 75569997 572869098 /nfs/dbraw/zinc/86/90/98/572869098.db2.gz SXIYGZDSFZURFA-UHFFFAOYSA-N 0 0 180.207 0.364 10 0 ACAERN COCCOCc1cccc(N)n1 86118439 572869105 /nfs/dbraw/zinc/86/91/05/572869105.db2.gz KPOOSLJEFCCYPD-UHFFFAOYSA-N 0 0 182.223 0.827 10 0 ACAERN CCOC(=O)Cc1cc[nH]c1C=O 75570484 572869120 /nfs/dbraw/zinc/86/91/20/572869120.db2.gz XJEDKHJZNMHOOP-UHFFFAOYSA-N 0 0 181.191 0.933 10 0 ACAERN CN(CC1CC1)C(=O)[C@@H]1CCO1 307966058 572869162 /nfs/dbraw/zinc/86/91/62/572869162.db2.gz BWTZQOVLTVOWGJ-QMMMGPOBSA-N 0 0 169.224 0.644 10 0 ACAERN CC[C@@]1(C)C[C@@H]1C(=O)NCCO 307966050 572869239 /nfs/dbraw/zinc/86/92/39/572869239.db2.gz BVYANVYOVDMWLT-APPZFPTMSA-N 0 0 171.240 0.531 10 0 ACAERN Nc1cccc(CSCCO)n1 86118977 572869261 /nfs/dbraw/zinc/86/92/61/572869261.db2.gz KBTWLASIXZKVOS-UHFFFAOYSA-N 0 0 184.264 0.889 10 0 ACAERN C[C@H](CO)N(C)Cc1ncc[nH]1 307966603 572869266 /nfs/dbraw/zinc/86/92/66/572869266.db2.gz RPBQYUDKANILFF-SSDOTTSWSA-N 0 0 169.228 0.222 10 0 ACAERN CC(=O)COC(=O)c1ccno1 307965999 572869311 /nfs/dbraw/zinc/86/93/11/572869311.db2.gz RCKBIAQYIYOXLA-UHFFFAOYSA-N 0 0 169.136 0.420 10 0 ACAERN CC[C@@]1(C)C[C@H]1C(=O)NCCO 307966051 572869366 /nfs/dbraw/zinc/86/93/66/572869366.db2.gz BVYANVYOVDMWLT-CBAPKCEASA-N 0 0 171.240 0.531 10 0 ACAERN CC(C)[C@H](CO)C(=O)NCC1CC1 308156295 572869382 /nfs/dbraw/zinc/86/93/82/572869382.db2.gz RMJGSOIWIJUHCH-VIFPVBQESA-N 0 0 185.267 0.777 10 0 ACAERN CCSC[C@H](C)NC(=O)[C@@H](C)O 307966376 572869387 /nfs/dbraw/zinc/86/93/87/572869387.db2.gz CETXAXQRSQBFCX-NKWVEPMBSA-N 0 0 191.296 0.625 10 0 ACAERN Cc1cc(Cn2cc(C[NH3+])nn2)on1 50224625 572869394 /nfs/dbraw/zinc/86/93/94/572869394.db2.gz UXLPOMAAARSMPX-UHFFFAOYSA-N 0 0 193.210 0.082 10 0 ACAERN CCN(CC)[C@]1(C)C=CC(=O)N1N 75576320 572869452 /nfs/dbraw/zinc/86/94/52/572869452.db2.gz UMENOHGNXVKXQZ-VIFPVBQESA-N 0 0 183.255 0.317 10 0 ACAERN CSc1nnc(C)c(N)n1 196561296 572870745 /nfs/dbraw/zinc/87/07/45/572870745.db2.gz ZCEMNSJCIMXBOR-UHFFFAOYSA-N 0 0 156.214 0.484 10 0 ACAERN CC(=O)OCCC(=O)NC1(C)CC1 308156286 572869508 /nfs/dbraw/zinc/86/95/08/572869508.db2.gz RLHVAVRGDDGPEU-UHFFFAOYSA-N 0 0 185.223 0.608 10 0 ACAERN CCSC[C@@H](C)NC(=O)[C@@H](C)O 307966378 572869530 /nfs/dbraw/zinc/86/95/30/572869530.db2.gz CETXAXQRSQBFCX-RNFRBKRXSA-N 0 0 191.296 0.625 10 0 ACAERN CSCCN(C)c1nncn1C 308156496 572869542 /nfs/dbraw/zinc/86/95/42/572869542.db2.gz PDBJWSVODXAYAJ-UHFFFAOYSA-N 0 0 186.284 0.614 10 0 ACAERN C[C@@H](CO)N(C)Cc1ncc[nH]1 307966604 572869604 /nfs/dbraw/zinc/86/96/04/572869604.db2.gz RPBQYUDKANILFF-ZETCQYMHSA-N 0 0 169.228 0.222 10 0 ACAERN CC[C@H]([NH2+][C@@H](CO)C(C)C)C(=O)[O-] 86123649 572869633 /nfs/dbraw/zinc/86/96/33/572869633.db2.gz MCLRIMXDZBBTLT-YUMQZZPRSA-N 0 0 189.255 0.456 10 0 ACAERN [NH3+]Cc1ccc(OCC(=O)[O-])nc1 308156115 572869690 /nfs/dbraw/zinc/86/96/90/572869690.db2.gz QQSAHUNBJOEHHY-UHFFFAOYSA-N 0 0 182.179 0.004 10 0 ACAERN COC(=O)[C@H](C)N[C@H](CO)C(C)C 86121918 572869718 /nfs/dbraw/zinc/86/97/18/572869718.db2.gz DCOLUKVCEODSEP-JGVFFNPUSA-N 0 0 189.255 0.154 10 0 ACAERN Cc1nonc1CN[C@@H](CO)C(C)C 86124042 572869731 /nfs/dbraw/zinc/86/97/31/572869731.db2.gz MDAMGLFOTNRERC-VIFPVBQESA-N 0 0 199.254 0.485 10 0 ACAERN CON(C)C(=O)NCC1(C)CC1 307966779 572869732 /nfs/dbraw/zinc/86/97/32/572869732.db2.gz CMZYDUBTCUQENP-UHFFFAOYSA-N 0 0 172.228 0.989 10 0 ACAERN CC(=O)COC(=O)[C@H](CO)C(C)C 308157110 572869748 /nfs/dbraw/zinc/86/97/48/572869748.db2.gz SDKFMTSKBVYYQN-MRVPVSSYSA-N 0 0 188.223 0.383 10 0 ACAERN CC(=O)COC(=O)[C@@H](CO)C(C)C 308157111 572869755 /nfs/dbraw/zinc/86/97/55/572869755.db2.gz SDKFMTSKBVYYQN-QMMMGPOBSA-N 0 0 188.223 0.383 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H](CO)C(C)C 86121928 572869825 /nfs/dbraw/zinc/86/98/25/572869825.db2.gz DCOLUKVCEODSEP-SFYZADRCSA-N 0 0 189.255 0.154 10 0 ACAERN O=C(NOCCO)C1(CCF)CC1 308155933 572869878 /nfs/dbraw/zinc/86/98/78/572869878.db2.gz AVBNBKKTCWZZEE-UHFFFAOYSA-N 0 0 191.202 0.166 10 0 ACAERN CCOCC[C@@H](O)CNOCC 308156163 572869886 /nfs/dbraw/zinc/86/98/86/572869886.db2.gz PBKFGWSUQCXTCI-MRVPVSSYSA-N 0 0 177.244 0.315 10 0 ACAERN COC(=O)[C@H](C)CC(=O)N1CC1 307966666 572869887 /nfs/dbraw/zinc/86/98/87/572869887.db2.gz CIJLZHLEFREAMC-ZCFIWIBFSA-N 0 0 171.196 0.028 10 0 ACAERN CC[C@@H]([NH2+][C@@H](CO)C(C)C)C(=O)[O-] 86123651 572869906 /nfs/dbraw/zinc/86/99/06/572869906.db2.gz MCLRIMXDZBBTLT-SFYZADRCSA-N 0 0 189.255 0.456 10 0 ACAERN CCc1nnnn1C[C@@H](C)OC 307966903 572869989 /nfs/dbraw/zinc/86/99/89/572869989.db2.gz CQJLOOJQGXXCEE-ZCFIWIBFSA-N 0 0 170.216 0.270 10 0 ACAERN OCCCNc1nc(C2CC2)no1 308156443 572870071 /nfs/dbraw/zinc/87/00/71/572870071.db2.gz BCTOQTWCKKUSFT-UHFFFAOYSA-N 0 0 183.211 0.741 10 0 ACAERN NC(=S)CCn1cnc(C2CC2)n1 308156541 572870137 /nfs/dbraw/zinc/87/01/37/572870137.db2.gz UKISNBXGLFPMST-UHFFFAOYSA-N 0 0 196.279 0.832 10 0 ACAERN CC[C@]1(C)C[C@@H]1C(=O)NCCO 307966053 572870191 /nfs/dbraw/zinc/87/01/91/572870191.db2.gz BVYANVYOVDMWLT-VXNVDRBHSA-N 0 0 171.240 0.531 10 0 ACAERN CCOC(=O)c1c[nH]c(=O)c(O)c1 75576180 572870209 /nfs/dbraw/zinc/87/02/09/572870209.db2.gz WULFPEGFLCJUTC-UHFFFAOYSA-N 0 0 183.163 0.670 10 0 ACAERN COC(=O)[C@@H](C)CC(=O)N1CC1 307966665 572870296 /nfs/dbraw/zinc/87/02/96/572870296.db2.gz CIJLZHLEFREAMC-LURJTMIESA-N 0 0 171.196 0.028 10 0 ACAERN CC1NC(=O)C(C=O)=C(C=O)C1=O 75570393 572870371 /nfs/dbraw/zinc/87/03/71/572870371.db2.gz ULTMRUZRSJHSKR-UHFFFAOYSA-N 0 0 181.147 0.426 10 0 ACAERN CCOC(=O)[C@@H](CC)N(C)C#N 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/nfs/dbraw/zinc/87/12/45/572871245.db2.gz LPVSWUGUOOBFKI-UHFFFAOYSA-N 0 0 181.191 0.933 10 0 ACAERN Cc1ccc(OC(=O)CNN)cc1 75569996 572871299 /nfs/dbraw/zinc/87/12/99/572871299.db2.gz GLIRGFCYHHKZCV-UHFFFAOYSA-N 0 0 180.207 0.364 10 0 ACAERN CC(=O)CN(C)C(=O)C1CCC1 308156151 572871397 /nfs/dbraw/zinc/87/13/97/572871397.db2.gz PALYSGAAGSSTCZ-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN CONCC(=O)N(C)CC(C)C 307967223 572871532 /nfs/dbraw/zinc/87/15/32/572871532.db2.gz CWKMIYXYQFDBEK-UHFFFAOYSA-N 0 0 174.244 0.252 10 0 ACAERN CC[C@@H](O)C(=O)OC[C@H](C)OC 307970640 572871535 /nfs/dbraw/zinc/87/15/35/572871535.db2.gz GUHQBVVBURFSEK-NKWVEPMBSA-N 0 0 176.212 0.335 10 0 ACAERN CC(=O)COC(=O)c1cc[nH]n1 307967277 572871689 /nfs/dbraw/zinc/87/16/89/572871689.db2.gz SHOBRSKGBUHURF-UHFFFAOYSA-N 0 0 168.152 0.156 10 0 ACAERN [NH3+][C@H](c1cc(C(=O)[O-])n[nH]1)C1CC1 77597608 572871586 /nfs/dbraw/zinc/87/15/86/572871586.db2.gz HIBSNYHDYXUGNV-ZETCQYMHSA-N 0 0 181.195 0.518 10 0 ACAERN CC[C@@H](O)C(=O)OC[C@@H](C)OC 307970641 572871596 /nfs/dbraw/zinc/87/15/96/572871596.db2.gz GUHQBVVBURFSEK-RNFRBKRXSA-N 0 0 176.212 0.335 10 0 ACAERN CC(C)CCC(=O)N[C@@H]1C[C@@H]1CO 308156668 572871611 /nfs/dbraw/zinc/87/16/11/572871611.db2.gz RRIUBLOHJGWOSG-RKDXNWHRSA-N 0 0 185.267 0.920 10 0 ACAERN CC(C)[C@@H](C[NH2+]CC(=O)[O-])N(C)C 308156987 572871632 /nfs/dbraw/zinc/87/16/32/572871632.db2.gz RZPREDXOPDKZSY-MRVPVSSYSA-N 0 0 188.271 0.247 10 0 ACAERN C[C@@H](O)[C@H](O)CC1(O)CCCCC1 196568135 572871681 /nfs/dbraw/zinc/87/16/81/572871681.db2.gz YQSJTBKZLKLXDH-RKDXNWHRSA-N 0 0 188.267 0.813 10 0 ACAERN CCC[C@H](C(=O)[N-]OC)[NH+](C)C 307967392 572871762 /nfs/dbraw/zinc/87/17/62/572871762.db2.gz DAXQACCHBJTGNZ-SSDOTTSWSA-N 0 0 174.244 0.394 10 0 ACAERN CCCOC(=O)c1c(N)[nH][nH]c1=O 75576814 572871794 /nfs/dbraw/zinc/87/17/94/572871794.db2.gz BWAUSQXFHSUYET-UHFFFAOYSA-N 0 0 185.183 0.264 10 0 ACAERN C[C@](O)(CO)CC1(O)CCCCC1 196568101 572871804 /nfs/dbraw/zinc/87/18/04/572871804.db2.gz IZXFSRAXNQZDRS-SECBINFHSA-N 0 0 188.267 0.815 10 0 ACAERN C/C=C/C(=O)OCOCCOC 307967412 572871827 /nfs/dbraw/zinc/87/18/27/572871827.db2.gz DBYWSBAHQINRSM-ONEGZZNKSA-N 0 0 174.196 0.726 10 0 ACAERN CC(C)[C@@H](CO)C(=O)NCC1CC1 308156294 572872331 /nfs/dbraw/zinc/87/23/31/572872331.db2.gz RMJGSOIWIJUHCH-SECBINFHSA-N 0 0 185.267 0.777 10 0 ACAERN Nn1c(=O)oc2ccc(Cl)cc21 75576767 572871891 /nfs/dbraw/zinc/87/18/91/572871891.db2.gz RGSTWMBKDSFMSH-UHFFFAOYSA-N 0 0 184.582 0.962 10 0 ACAERN C[C@H]([NH2+]CP(C)(C)=O)C(=O)[O-] 196567740 572871911 /nfs/dbraw/zinc/87/19/11/572871911.db2.gz PIEDTZIXAOTDEV-YFKPBYRVSA-N 0 0 179.156 0.629 10 0 ACAERN [NH3+][C@@H](c1cc(C(=O)[O-])n[nH]1)C1CC1 77597606 572871933 /nfs/dbraw/zinc/87/19/33/572871933.db2.gz HIBSNYHDYXUGNV-SSDOTTSWSA-N 0 0 181.195 0.518 10 0 ACAERN C/C=C\C(=O)OCOCCOC 307967411 572872076 /nfs/dbraw/zinc/87/20/76/572872076.db2.gz DBYWSBAHQINRSM-ARJAWSKDSA-N 0 0 174.196 0.726 10 0 ACAERN C[C@H](O)[C@@H](O)CC1(O)CCCCC1 196568145 572874156 /nfs/dbraw/zinc/87/41/56/572874156.db2.gz YQSJTBKZLKLXDH-IUCAKERBSA-N 0 0 188.267 0.813 10 0 ACAERN CCn1c(=O)ccc2ccc(=O)[nH]c21 75579605 572872573 /nfs/dbraw/zinc/87/25/73/572872573.db2.gz AXAFRUZPVKBGNU-UHFFFAOYSA-N 0 0 190.202 0.710 10 0 ACAERN Cn1nnnc1-c1ccc(N)c(N)c1 75579680 572872639 /nfs/dbraw/zinc/87/26/39/572872639.db2.gz AXBZTDSZFIEHNB-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN C[C@H](O)[C@H](O)CC1(O)CCCCC1 196568124 572872654 /nfs/dbraw/zinc/87/26/54/572872654.db2.gz YQSJTBKZLKLXDH-DTWKUNHWSA-N 0 0 188.267 0.813 10 0 ACAERN O=Cc1cc2c(s1)NCC(=O)N2 75527024 572874164 /nfs/dbraw/zinc/87/41/64/572874164.db2.gz DZPSNOVHETYUAN-UHFFFAOYSA-N 0 0 182.204 0.925 10 0 ACAERN C[C@@H]1C=CC[C@@H]([NH3+])[C@@H]1C(=O)[O-] 210201257 572872687 /nfs/dbraw/zinc/87/26/87/572872687.db2.gz PAYAQBDVXROTFJ-FSDSQADBSA-N 0 0 155.197 0.611 10 0 ACAERN Cc1nc2cc(O)ccc2c(=O)n1C 75579601 572872743 /nfs/dbraw/zinc/87/27/43/572872743.db2.gz CDCXYFXRJJXBBF-UHFFFAOYSA-N 0 0 190.202 0.948 10 0 ACAERN Cc1cc(=O)n(C)c2[nH]c(=O)ccc12 75579607 572872801 /nfs/dbraw/zinc/87/28/01/572872801.db2.gz UHRKJMJLYNQWKG-UHFFFAOYSA-N 0 0 190.202 0.535 10 0 ACAERN O=Cc1c[nH]c(-n2cncc2C=O)n1 75579486 572872868 /nfs/dbraw/zinc/87/28/68/572872868.db2.gz UPLIIPAOERTVBZ-UHFFFAOYSA-N 0 0 190.162 0.220 10 0 ACAERN COc1cc2ccccc2c(=O)n1N 75579610 572872880 /nfs/dbraw/zinc/87/28/80/572872880.db2.gz LLRFTPNYBMJACK-UHFFFAOYSA-N 0 0 190.202 0.724 10 0 ACAERN CCC/C=C\CN(C)CC(N)=O 307967204 572872912 /nfs/dbraw/zinc/87/29/12/572872912.db2.gz CVGSDQRKMPDIHB-WAYWQWQTSA-N 0 0 170.256 0.760 10 0 ACAERN Nc1ccnc(C[C@H]([NH3+])CC(=O)[O-])c1 238614125 572872922 /nfs/dbraw/zinc/87/29/22/572872922.db2.gz PVWQSPONJSOENS-ZETCQYMHSA-N 0 0 195.222 0.008 10 0 ACAERN C[C@@H]1Nc2oc(C=O)cc2NC1=O 75527381 572874172 /nfs/dbraw/zinc/87/41/72/572874172.db2.gz BKNNBYYVBHXERM-BYPYZUCNSA-N 0 0 180.163 0.845 10 0 ACAERN CCC/C=C/CN(C)CC(N)=O 307967203 572872981 /nfs/dbraw/zinc/87/29/81/572872981.db2.gz CVGSDQRKMPDIHB-AATRIKPKSA-N 0 0 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/nfs/dbraw/zinc/87/34/60/572873460.db2.gz QDLCXNMBKNXEAH-SCSAIBSYSA-N 0 0 180.163 0.845 10 0 ACAERN CC[C@@H](O)Cn1nncc1[C@H](C)O 308155672 572873527 /nfs/dbraw/zinc/87/35/27/572873527.db2.gz TWUJDPZMLNBZCF-NKWVEPMBSA-N 0 0 185.227 0.102 10 0 ACAERN O=Cc1cc2c(s1)NC(=O)CN2 75527007 572873534 /nfs/dbraw/zinc/87/35/34/572873534.db2.gz CFCFXPCUTVHCQA-UHFFFAOYSA-N 0 0 182.204 0.925 10 0 ACAERN COCSc1nnnn1C1CC1 307967389 572873570 /nfs/dbraw/zinc/87/35/70/572873570.db2.gz DAQCVWPQESOFMV-UHFFFAOYSA-N 0 0 186.240 0.704 10 0 ACAERN CN1CC(=O)Nc2sc(C=O)cc21 75526996 572873579 /nfs/dbraw/zinc/87/35/79/572873579.db2.gz KPOWJUACXGASFD-UHFFFAOYSA-N 0 0 196.231 0.949 10 0 ACAERN C/C=C\C[NH2+][C@](C)(CC)C(N)=O 307967303 572873583 /nfs/dbraw/zinc/87/35/83/572873583.db2.gz SKSLUKQAEWFHFS-XTULLQBASA-N 0 0 170.256 0.806 10 0 ACAERN Cc1c(C=O)coc1N 75525871 572873585 /nfs/dbraw/zinc/87/35/85/572873585.db2.gz YCYZWVFHJHQPAV-UHFFFAOYSA-N 0 0 125.127 0.983 10 0 ACAERN CC[C@@H]1Nc2cc(C=O)[nH]c2NC1=O 75527818 572873590 /nfs/dbraw/zinc/87/35/90/572873590.db2.gz YHRXGIPGSVMGLH-LURJTMIESA-N 0 0 193.206 0.970 10 0 ACAERN C[N@@H+]1CCC[C@H]1CN/C=C\C(=O)[O-] 308160966 572874815 /nfs/dbraw/zinc/87/48/15/572874815.db2.gz ZKMBBROELUPSPY-LGYSABEFSA-N 0 0 184.239 0.269 10 0 ACAERN CS(=O)(=O)c1cc(C=O)cs1 75526895 572873663 /nfs/dbraw/zinc/87/36/63/572873663.db2.gz KNNYXUPSPHHLKS-UHFFFAOYSA-N 0 0 190.245 0.964 10 0 ACAERN CC(=O)N1CC(C(=O)OC2CC2)C1 308155549 572873675 /nfs/dbraw/zinc/87/36/75/572873675.db2.gz QXIGGMHEFDQKIO-UHFFFAOYSA-N 0 0 183.207 0.170 10 0 ACAERN C[C@H]1Nc2cc[nH]c2NC1=O 75527994 572873739 /nfs/dbraw/zinc/87/37/39/572873739.db2.gz SYSUDTKKRBFDCO-SCSAIBSYSA-N 0 0 151.169 0.767 10 0 ACAERN C[C@@H]1Nc2coc(C=O)c2NC1=O 75527506 572873774 /nfs/dbraw/zinc/87/37/74/572873774.db2.gz QDLCXNMBKNXEAH-BYPYZUCNSA-N 0 0 180.163 0.845 10 0 ACAERN CCC1(CC)OC(=O)C=C1N 196566195 572873840 /nfs/dbraw/zinc/87/38/40/572873840.db2.gz CPULTWZQCJPXPG-UHFFFAOYSA-N 0 0 155.197 0.945 10 0 ACAERN 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0.869 10 0 ACAERN C[C@@H]([NH2+]CP(C)(C)=O)C(=O)[O-] 196567751 572874096 /nfs/dbraw/zinc/87/40/96/572874096.db2.gz PIEDTZIXAOTDEV-RXMQYKEDSA-N 0 0 179.156 0.629 10 0 ACAERN CC[C@@H]1Nc2[nH]c(C=O)cc2NC1=O 75527863 572874102 /nfs/dbraw/zinc/87/41/02/572874102.db2.gz BGFXIRVFXBJREF-LURJTMIESA-N 0 0 193.206 0.970 10 0 ACAERN CC1(C)Nc2[nH]c(C=O)cc2NC1=O 75527843 572874134 /nfs/dbraw/zinc/87/41/34/572874134.db2.gz UGVXSGOXKJPJQR-UHFFFAOYSA-N 0 0 193.206 0.970 10 0 ACAERN C[C@@H]1Nc2c(coc2C=O)NC1=O 75527482 572874934 /nfs/dbraw/zinc/87/49/34/572874934.db2.gz HZRAKIHGCMLBQA-BYPYZUCNSA-N 0 0 180.163 0.845 10 0 ACAERN CC[C@H]1Nc2cc(C=O)[nH]c2NC1=O 75527814 572874421 /nfs/dbraw/zinc/87/44/21/572874421.db2.gz YHRXGIPGSVMGLH-ZCFIWIBFSA-N 0 0 193.206 0.970 10 0 ACAERN CNc1cc(N)ccc1N 75525705 572874437 /nfs/dbraw/zinc/87/44/37/572874437.db2.gz IGUVZGJHZIGKDF-UHFFFAOYSA-N 0 0 137.186 0.893 10 0 ACAERN C[C@@H]1Nc2[nH]c(C=O)cc2NC1=O 75527846 572874521 /nfs/dbraw/zinc/87/45/21/572874521.db2.gz 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/nfs/dbraw/zinc/87/48/29/572874829.db2.gz QAXWIGLXATXDIM-UHFFFAOYSA-N 0 0 192.222 0.697 10 0 ACAERN C[C@H](O)C1(C[C@@H](C)O)CC1 235383261 572874830 /nfs/dbraw/zinc/87/48/30/572874830.db2.gz MOGDQAHVBPHVHN-RQJHMYQMSA-N 0 0 144.214 0.918 10 0 ACAERN C[C@@]1(c2ccc[nH]2)C[C@@H](O)CC[NH2+]1 77268473 572874837 /nfs/dbraw/zinc/87/48/37/572874837.db2.gz WOSIGAIFCTUKEO-WPRPVWTQSA-N 0 0 180.251 0.974 10 0 ACAERN CC[C@H]1Nc2[nH]c(C=O)cc2NC1=O 75527860 572874838 /nfs/dbraw/zinc/87/48/38/572874838.db2.gz BGFXIRVFXBJREF-ZCFIWIBFSA-N 0 0 193.206 0.970 10 0 ACAERN CC(C)C[C@@H](O)Cn1cc(N)cn1 77270792 572874846 /nfs/dbraw/zinc/87/48/46/572874846.db2.gz QJUBYYHSNBPXCO-SECBINFHSA-N 0 0 183.255 0.872 10 0 ACAERN CC(=O)CCN1CC[C@@](F)(CO)C1 308161218 572874884 /nfs/dbraw/zinc/87/48/84/572874884.db2.gz VFSVPZQYUPXZDN-VIFPVBQESA-N 0 0 189.230 0.372 10 0 ACAERN O=Cc1cc2c(o1)NC(=O)CN2 75527287 572875021 /nfs/dbraw/zinc/87/50/21/572875021.db2.gz SLBPNUUMIMMEBV-UHFFFAOYSA-N 0 0 166.136 0.456 10 0 ACAERN CCCc1nc[nH]c(=O)c1CC[NH3+] 77269085 572875060 /nfs/dbraw/zinc/87/50/60/572875060.db2.gz ZNDPKTIQFBTXNY-UHFFFAOYSA-N 0 0 181.239 0.224 10 0 ACAERN C[C@@H](O)[C@@H](O)CC1(O)CCCCC1 196568155 572875138 /nfs/dbraw/zinc/87/51/38/572875138.db2.gz YQSJTBKZLKLXDH-BDAKNGLRSA-N 0 0 188.267 0.813 10 0 ACAERN COCc1c(C=O)coc1N 75525889 572875165 /nfs/dbraw/zinc/87/51/65/572875165.db2.gz UYDATURMWMADBZ-UHFFFAOYSA-N 0 0 155.153 0.821 10 0 ACAERN [NH3+][C@@H]1CCC=C[C@H]1C(=O)[O-] 75528044 572875200 /nfs/dbraw/zinc/87/52/00/572875200.db2.gz DMOOBVXQIATVEV-PHDIDXHHSA-N 0 0 141.170 0.365 10 0 ACAERN C[C@@H]1Nc2c[nH]c(C=O)c2NC1=O 75527915 572875239 /nfs/dbraw/zinc/87/52/39/572875239.db2.gz YWPHWCPOHSKTQM-BYPYZUCNSA-N 0 0 179.179 0.580 10 0 ACAERN C[NH2+]CC(=O)N(C)c1cccs1 77271099 572875289 /nfs/dbraw/zinc/87/52/89/572875289.db2.gz RRAAQTQJJQRKQB-UHFFFAOYSA-N 0 0 184.264 0.930 10 0 ACAERN CC(C)CCOC(CO)CO 118672150 572875297 /nfs/dbraw/zinc/87/52/97/572875297.db2.gz BSRGFMRXSVKKFV-UHFFFAOYSA-N 0 0 162.229 0.402 10 0 ACAERN COC[C@H]1OCCC[C@@H]1C(=O)OC 308160873 572875352 /nfs/dbraw/zinc/87/53/52/572875352.db2.gz YSLWZVCEQWEXEF-JGVFFNPUSA-N 0 0 188.223 0.601 10 0 ACAERN [NH3+][C@H]1CCC=C[C@H]1C(=O)[O-] 75528042 572875447 /nfs/dbraw/zinc/87/54/47/572875447.db2.gz DMOOBVXQIATVEV-RITPCOANSA-N 0 0 141.170 0.365 10 0 ACAERN C[NH2+]CC(=O)N[C@H](C)c1cc[nH]c1 77269001 572875461 /nfs/dbraw/zinc/87/54/61/572875461.db2.gz SOQIVGIXPRDXAQ-SSDOTTSWSA-N 0 0 181.239 0.411 10 0 ACAERN CC1(C)SCCN1N 75524419 572875481 /nfs/dbraw/zinc/87/54/81/572875481.db2.gz JOBOMLQHTFEOFL-UHFFFAOYSA-N 0 0 132.232 0.645 10 0 ACAERN [NH3+]C[C@H]1NC(=O)O[C@@H]1c1ccco1 77269346 572875522 /nfs/dbraw/zinc/87/55/22/572875522.db2.gz IMORTUWPEAQWIM-VDTYLAMSSA-N 0 0 182.179 0.388 10 0 ACAERN C[C@]1(c2cc[nH]c2)C[C@@H](O)CC[NH2+]1 77268485 572875608 /nfs/dbraw/zinc/87/56/08/572875608.db2.gz FBCTZLIFTHSPSO-VHSXEESVSA-N 0 0 180.251 0.974 10 0 ACAERN C[C@]1(c2ccc[nH]2)C[C@@H](O)CC[NH2+]1 77268470 572875583 /nfs/dbraw/zinc/87/55/83/572875583.db2.gz WOSIGAIFCTUKEO-WCBMZHEXSA-N 0 0 180.251 0.974 10 0 ACAERN CC(C)C[C@H](O)Cn1cc(N)cn1 77270788 572875668 /nfs/dbraw/zinc/87/56/68/572875668.db2.gz QJUBYYHSNBPXCO-VIFPVBQESA-N 0 0 183.255 0.872 10 0 ACAERN Cc1cc(C)c(=O)n(N)c1 75526037 572875674 /nfs/dbraw/zinc/87/56/74/572875674.db2.gz STTKKILPZFGZFV-UHFFFAOYSA-N 0 0 138.170 0.179 10 0 ACAERN C[C@H]1Nc2c[nH]c(C=O)c2NC1=O 75527913 572875685 /nfs/dbraw/zinc/87/56/85/572875685.db2.gz YWPHWCPOHSKTQM-SCSAIBSYSA-N 0 0 179.179 0.580 10 0 ACAERN [NH3+]C[C@@H]1NC(=O)O[C@@H]1c1ccco1 77269339 572875690 /nfs/dbraw/zinc/87/56/90/572875690.db2.gz IMORTUWPEAQWIM-FSPLSTOPSA-N 0 0 182.179 0.388 10 0 ACAERN C[NH2+]CC(=O)N[C@H](C)c1ccc[nH]1 77268993 572875749 /nfs/dbraw/zinc/87/57/49/572875749.db2.gz DGFLNBXPARMOSE-SSDOTTSWSA-N 0 0 181.239 0.411 10 0 ACAERN CN1CC(=O)Nc2oc(C=O)cc21 75527272 572875754 /nfs/dbraw/zinc/87/57/54/572875754.db2.gz BEZXUMMCRCFBQY-UHFFFAOYSA-N 0 0 180.163 0.480 10 0 ACAERN COCc1ncnc2[nH]cc(N)c12 75523459 572875759 /nfs/dbraw/zinc/87/57/59/572875759.db2.gz CWJYMSZTTDFRHC-UHFFFAOYSA-N 0 0 178.195 0.687 10 0 ACAERN C[NH2+]CC(=O)N(C)c1cccn1C 77268986 572875775 /nfs/dbraw/zinc/87/57/75/572875775.db2.gz HULGCLDEZGHNBP-UHFFFAOYSA-N 0 0 181.239 0.207 10 0 ACAERN C[C@@H]1Nc2cc(C=O)[nH]c2NC1=O 75527782 572875777 /nfs/dbraw/zinc/87/57/77/572875777.db2.gz BVGNOHBBGKTIJT-BYPYZUCNSA-N 0 0 179.179 0.580 10 0 ACAERN COC[C@@H]1OCCC[C@@H]1C(=O)OC 308160876 572875940 /nfs/dbraw/zinc/87/59/40/572875940.db2.gz YSLWZVCEQWEXEF-YUMQZZPRSA-N 0 0 188.223 0.601 10 0 ACAERN Cn1nc(CC[NH+](C)C)cc1C(=O)[O-] 77605970 572875952 /nfs/dbraw/zinc/87/59/52/572875952.db2.gz OOUPQMFFYXZTQT-UHFFFAOYSA-N 0 0 197.238 0.222 10 0 ACAERN CC[C@@H](O)Cn1nncc1[C@@H](C)O 308155673 572876189 /nfs/dbraw/zinc/87/61/89/572876189.db2.gz TWUJDPZMLNBZCF-RNFRBKRXSA-N 0 0 185.227 0.102 10 0 ACAERN CC(C)[NH2+]CC(=O)Nc1cc[nH]c1 77269060 572876025 /nfs/dbraw/zinc/87/60/25/572876025.db2.gz JNFYPDCTWXDEFN-UHFFFAOYSA-N 0 0 181.239 0.951 10 0 ACAERN C[C@H]1Nc2c(c[nH]c2C=O)NC1=O 75527900 572876033 /nfs/dbraw/zinc/87/60/33/572876033.db2.gz BJLZIWPQJJUTKY-SCSAIBSYSA-N 0 0 179.179 0.580 10 0 ACAERN C[NH2+]CC(=O)N[C@@H](C)c1cc[nH]c1 77268997 572876042 /nfs/dbraw/zinc/87/60/42/572876042.db2.gz SOQIVGIXPRDXAQ-ZETCQYMHSA-N 0 0 181.239 0.411 10 0 ACAERN CC1(C)Nc2c(c[nH]c2C=O)NC1=O 75527896 572876056 /nfs/dbraw/zinc/87/60/56/572876056.db2.gz CVMLYNQOJPLVJD-UHFFFAOYSA-N 0 0 193.206 0.970 10 0 ACAERN CC(C)[C@@H](CO)NC(=O)NCCF 308155644 572876067 /nfs/dbraw/zinc/87/60/67/572876067.db2.gz RCYZGWAQWYRQMT-SSDOTTSWSA-N 0 0 192.234 0.272 10 0 ACAERN C[N@@H+]1CCC[C@@H]1CN/C=C\C(=O)[O-] 308160967 572876178 /nfs/dbraw/zinc/87/61/78/572876178.db2.gz ZKMBBROELUPSPY-PULIVWKDSA-N 0 0 184.239 0.269 10 0 ACAERN O=C([O-])[C@H]([NH2+]C1CC1)c1ccc[nH]1 77268257 572876211 /nfs/dbraw/zinc/87/62/11/572876211.db2.gz VRGJJODFQOLYRM-MRVPVSSYSA-N 0 0 180.207 0.892 10 0 ACAERN C[NH2+]CC(=O)N[C@@H](C)c1ccc[nH]1 77268989 572876236 /nfs/dbraw/zinc/87/62/36/572876236.db2.gz DGFLNBXPARMOSE-ZETCQYMHSA-N 0 0 181.239 0.411 10 0 ACAERN C[C@H]1C(=O)Nc2[nH]c(C=O)cc2N1C 75527828 572876296 /nfs/dbraw/zinc/87/62/96/572876296.db2.gz CJPQLUYFVRZOIR-YFKPBYRVSA-N 0 0 193.206 0.604 10 0 ACAERN CC(C)/C=C\C(=O)NOCCO 307972614 572876311 /nfs/dbraw/zinc/87/63/11/572876311.db2.gz ZHGCTNMIQPOLSX-ARJAWSKDSA-N 0 0 173.212 0.239 10 0 ACAERN C[C@]1(c2cc[nH]c2)C[C@H](O)CC[NH2+]1 77268476 572876314 /nfs/dbraw/zinc/87/63/14/572876314.db2.gz FBCTZLIFTHSPSO-NXEZZACHSA-N 0 0 180.251 0.974 10 0 ACAERN [NH3+]C[C@H]1NC(=O)O[C@H]1c1ccco1 77269349 572876351 /nfs/dbraw/zinc/87/63/51/572876351.db2.gz IMORTUWPEAQWIM-IYSWYEEDSA-N 0 0 182.179 0.388 10 0 ACAERN C[C@@]1(c2ccc[nH]2)C[C@H](O)CC[NH2+]1 77268465 572876381 /nfs/dbraw/zinc/87/63/81/572876381.db2.gz WOSIGAIFCTUKEO-SCZZXKLOSA-N 0 0 180.251 0.974 10 0 ACAERN O=C([O-])[C@@H]([NH2+]C1CC1)c1ccc[nH]1 77268256 572876476 /nfs/dbraw/zinc/87/64/76/572876476.db2.gz 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75528275 572876823 /nfs/dbraw/zinc/87/68/23/572876823.db2.gz HLLCXIOKBQUIEV-RXMQYKEDSA-N 0 0 193.206 0.590 10 0 ACAERN C[C@@H](NC(=O)C[C@H]1C[C@H]1C)C(N)=O 308157338 572876850 /nfs/dbraw/zinc/87/68/50/572876850.db2.gz BSERZRYWHUVXNS-FSDSQADBSA-N 0 0 184.239 0.023 10 0 ACAERN C[C@@]1(c2cc[nH]c2)C[C@@H](O)CC[NH2+]1 77268486 572876872 /nfs/dbraw/zinc/87/68/72/572876872.db2.gz FBCTZLIFTHSPSO-UWVGGRQHSA-N 0 0 180.251 0.974 10 0 ACAERN [NH3+]C[C@@H]1NC(=O)O[C@H]1c1ccco1 77269343 572876916 /nfs/dbraw/zinc/87/69/16/572876916.db2.gz IMORTUWPEAQWIM-CAHLUQPWSA-N 0 0 182.179 0.388 10 0 ACAERN CCONCCN1CCSCC1 308162238 572877127 /nfs/dbraw/zinc/87/71/27/572877127.db2.gz SAOVAPOWMVUGCP-UHFFFAOYSA-N 0 0 190.312 0.576 10 0 ACAERN C[C@@H](NC(=O)C[C@@H]1C[C@H]1C)C(N)=O 308157340 572877170 /nfs/dbraw/zinc/87/71/70/572877170.db2.gz BSERZRYWHUVXNS-QYNIQEEDSA-N 0 0 184.239 0.023 10 0 ACAERN CCOCCS[C@H](C)C(=O)NC 308157298 572877195 /nfs/dbraw/zinc/87/71/95/572877195.db2.gz PLSURQXYFPQNQA-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN O=C(OCCCO)c1ccnnc1 308157357 572877285 /nfs/dbraw/zinc/87/72/85/572877285.db2.gz BSZGVNSUXOQZIJ-UHFFFAOYSA-N 0 0 182.179 0.016 10 0 ACAERN C[C@@H]1Nc2cn(C)c(C=O)c2NC1=O 75528278 572877304 /nfs/dbraw/zinc/87/73/04/572877304.db2.gz HLLCXIOKBQUIEV-YFKPBYRVSA-N 0 0 193.206 0.590 10 0 ACAERN CCOCCS[C@@H](C)C(=O)NC 308157302 572877319 /nfs/dbraw/zinc/87/73/19/572877319.db2.gz PLSURQXYFPQNQA-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN COCC(=O)O[C@]1(C)CCOC1 308162474 572877321 /nfs/dbraw/zinc/87/73/21/572877321.db2.gz SBMRYADLRUKWPH-MRVPVSSYSA-N 0 0 174.196 0.355 10 0 ACAERN Nc1noc(CNCC(F)(F)F)n1 86136998 572877340 /nfs/dbraw/zinc/87/73/40/572877340.db2.gz IOAJTIQVINGKBX-UHFFFAOYSA-N 0 0 196.132 0.304 10 0 ACAERN COCC[C@H](C)C(=O)N1CCC1 308158478 572877351 /nfs/dbraw/zinc/87/73/51/572877351.db2.gz QCJNOMYAQHDVSN-QMMMGPOBSA-N 0 0 171.240 0.891 10 0 ACAERN O=C([O-])Cc1cc2c(o1)CC[NH2+]CC2 214791158 572877364 /nfs/dbraw/zinc/87/73/64/572877364.db2.gz NDASXKDPKFJPTK-UHFFFAOYSA-N 0 0 195.218 0.595 10 0 ACAERN [NH3+]Cc1nnc(CCc2ccco2)[nH]1 77276892 572877412 /nfs/dbraw/zinc/87/74/12/572877412.db2.gz PWFQBIFBWRSHFP-UHFFFAOYSA-N 0 0 192.222 0.642 10 0 ACAERN CCOCCOC(=O)[C@H]1CCOC1 308158312 572877435 /nfs/dbraw/zinc/87/74/35/572877435.db2.gz CGGWEXPSIQCDCG-QMMMGPOBSA-N 0 0 188.223 0.603 10 0 ACAERN C[C@H]1Nc2c(cn(C)c2C=O)NC1=O 75528263 572877437 /nfs/dbraw/zinc/87/74/37/572877437.db2.gz DVAPQJISCDDHSQ-RXMQYKEDSA-N 0 0 193.206 0.590 10 0 ACAERN Cc1cc2ncnn2c(N)n1 75538378 572877442 /nfs/dbraw/zinc/87/74/42/572877442.db2.gz PTKVBYCWRKKHPZ-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN COCc1ncnc(C)c1O 75540825 572877571 /nfs/dbraw/zinc/87/75/71/572877571.db2.gz QYZGBLSHWCQEFE-UHFFFAOYSA-N 0 0 154.169 0.637 10 0 ACAERN CC(C)(NC(=O)NCCO)C1CC1 308162331 572877579 /nfs/dbraw/zinc/87/75/79/572877579.db2.gz VXJJHEVNXFQYGR-UHFFFAOYSA-N 0 0 186.255 0.467 10 0 ACAERN CCO[C@]1(C)C=CC(=O)N1N 75542613 572877611 /nfs/dbraw/zinc/87/76/11/572877611.db2.gz SLZOCCYUSAPWKB-SSDOTTSWSA-N 0 0 156.185 0.011 10 0 ACAERN Cc1nc(C[C@H](O)C2CCC2)n(C)n1 689771625 572877614 /nfs/dbraw/zinc/87/76/14/572877614.db2.gz GQIZCTZOGZNROV-VIFPVBQESA-N 0 0 195.266 0.827 10 0 ACAERN CCCC(=O)NOCCCOC 307971336 572877664 /nfs/dbraw/zinc/87/76/64/572877664.db2.gz HJOOOJBVKGBPJT-UHFFFAOYSA-N 0 0 175.228 0.871 10 0 ACAERN CC(=O)[C@@H](C)N(C)C[C@@H]1CCC[N@@H+]1C 86189154 572877670 /nfs/dbraw/zinc/87/76/70/572877670.db2.gz JQNOGYPJQBGPDB-KOLCDFICSA-N 0 0 198.310 0.990 10 0 ACAERN C[C@@H]1Nc2c(cc(C=O)n2C)NC1=O 75528216 572877672 /nfs/dbraw/zinc/87/76/72/572877672.db2.gz LEHGYKITKFJXQS-YFKPBYRVSA-N 0 0 193.206 0.590 10 0 ACAERN O=C([O-])[C@H]([NH2+]C1CC1)c1ccncc1 77276795 572877846 /nfs/dbraw/zinc/87/78/46/572877846.db2.gz MQVKIHGEQNXJBW-SECBINFHSA-N 0 0 192.218 0.959 10 0 ACAERN CCOCCOC(=O)[C@@H]1CCOC1 308158311 572877870 /nfs/dbraw/zinc/87/78/70/572877870.db2.gz CGGWEXPSIQCDCG-MRVPVSSYSA-N 0 0 188.223 0.603 10 0 ACAERN Cc1nnc(COC(=O)C(C)C)[nH]1 308158489 572877876 /nfs/dbraw/zinc/87/78/76/572877876.db2.gz SXXNCVCLEWCRJY-UHFFFAOYSA-N 0 0 183.211 0.812 10 0 ACAERN CC(C)/C=C/C(=O)NOCCO 307972615 572877946 /nfs/dbraw/zinc/87/79/46/572877946.db2.gz ZHGCTNMIQPOLSX-ONEGZZNKSA-N 0 0 173.212 0.239 10 0 ACAERN C[C@@H]1Nc2cc(C=O)n(C)c2NC1=O 75528184 572877948 /nfs/dbraw/zinc/87/79/48/572877948.db2.gz DJXIGEGLORZXHW-YFKPBYRVSA-N 0 0 193.206 0.590 10 0 ACAERN CN1c2cscc2[C@@H](O)[C@H]1N 257612107 572877954 /nfs/dbraw/zinc/87/79/54/572877954.db2.gz LRRZFBTZZWNGPN-RQJHMYQMSA-N 0 0 170.237 0.516 10 0 ACAERN CCC(=O)CN(C)C[C@H]1CCC[N@@H+]1C 86189234 572878013 /nfs/dbraw/zinc/87/80/13/572878013.db2.gz RFKBCMYCJYOJPR-SNVBAGLBSA-N 0 0 198.310 0.992 10 0 ACAERN CCO[C@@]1(C)C=CC(=O)N1N 75542616 572878037 /nfs/dbraw/zinc/87/80/37/572878037.db2.gz SLZOCCYUSAPWKB-ZETCQYMHSA-N 0 0 156.185 0.011 10 0 ACAERN CC(C)(C)[N@H+](CCCO)CC(=O)[O-] 86137301 572878101 /nfs/dbraw/zinc/87/81/01/572878101.db2.gz AYRNPVGSUMYAAT-UHFFFAOYSA-N 0 0 189.255 0.554 10 0 ACAERN CON(C)CCNC(=O)C1CC1 307971365 572878131 /nfs/dbraw/zinc/87/81/31/572878131.db2.gz HKDMZKSLLOUETP-UHFFFAOYSA-N 0 0 172.228 0.006 10 0 ACAERN CN1c2cscc2[C@H](O)[C@H]1N 257612106 572878156 /nfs/dbraw/zinc/87/81/56/572878156.db2.gz LRRZFBTZZWNGPN-BQBZGAKWSA-N 0 0 170.237 0.516 10 0 ACAERN C[C@@H]1Nc2c(cn(C)c2C=O)NC1=O 75528264 572878234 /nfs/dbraw/zinc/87/82/34/572878234.db2.gz DVAPQJISCDDHSQ-YFKPBYRVSA-N 0 0 193.206 0.590 10 0 ACAERN FC(F)(F)CNCc1nc[nH]n1 86137144 572878855 /nfs/dbraw/zinc/87/88/55/572878855.db2.gz UGEVMBCBXFYPBL-UHFFFAOYSA-N 0 0 180.133 0.457 10 0 ACAERN CC(C)[C@H]1SCCN1N 75537847 572878257 /nfs/dbraw/zinc/87/82/57/572878257.db2.gz UBQKURJMTFTZCF-ZCFIWIBFSA-N 0 0 146.259 0.891 10 0 ACAERN CN1CC(=O)Nc2c1cc(C=O)n2C 75528179 572878268 /nfs/dbraw/zinc/87/82/68/572878268.db2.gz SRCLGTVZQJXPCD-UHFFFAOYSA-N 0 0 193.206 0.226 10 0 ACAERN COCC(=O)O[C@@]1(C)CCOC1 308162475 572878322 /nfs/dbraw/zinc/87/83/22/572878322.db2.gz SBMRYADLRUKWPH-QMMMGPOBSA-N 0 0 174.196 0.355 10 0 ACAERN C[C@@H](O)C[N@H+](CC(=O)[O-])C(C)(C)C 86137282 572878453 /nfs/dbraw/zinc/87/84/53/572878453.db2.gz SJHWZUCBRGAQCO-SSDOTTSWSA-N 0 0 189.255 0.552 10 0 ACAERN CNCc1nnn(Cc2ccco2)n1 77277659 572878470 /nfs/dbraw/zinc/87/84/70/572878470.db2.gz PAJBWSSEACADGK-UHFFFAOYSA-N 0 0 193.210 0.034 10 0 ACAERN C=CC(=O)NC[C@@](C)(O)C(C)C 307970963 572878522 /nfs/dbraw/zinc/87/85/22/572878522.db2.gz XOFAEMZGZDRRJU-SECBINFHSA-N 0 0 171.240 0.696 10 0 ACAERN CCN(CC)C(=[NH2+])C(=O)[O-] 75529615 572878553 /nfs/dbraw/zinc/87/85/53/572878553.db2.gz SEIIETIGXRTNHB-UHFFFAOYSA-N 0 0 144.174 0.390 10 0 ACAERN CC(C)[C@@H]1SCCN1N 75537851 572878581 /nfs/dbraw/zinc/87/85/81/572878581.db2.gz UBQKURJMTFTZCF-LURJTMIESA-N 0 0 146.259 0.891 10 0 ACAERN C[C@H]1Nc2c[nH]cc2NC1=O 75528104 572878595 /nfs/dbraw/zinc/87/85/95/572878595.db2.gz RQJRJMOFWKQEFX-SCSAIBSYSA-N 0 0 151.169 0.767 10 0 ACAERN CCCN(CCC)S(=O)(=O)OC 307971381 572878687 /nfs/dbraw/zinc/87/86/87/572878687.db2.gz HLEJYGSCATUZAC-UHFFFAOYSA-N 0 0 195.284 1.000 10 0 ACAERN COC(=O)[C@@H](C)NCCC(F)F 308157486 572878695 /nfs/dbraw/zinc/87/86/95/572878695.db2.gz PRYKQLDGNTXZFP-RXMQYKEDSA-N 0 0 181.182 0.793 10 0 ACAERN Cn1c(C=O)cc2c1NC(=O)CN2 75528186 572878730 /nfs/dbraw/zinc/87/87/30/572878730.db2.gz KGMINJRCBFKOHI-UHFFFAOYSA-N 0 0 179.179 0.202 10 0 ACAERN CCOCCNC(=O)c1ccno1 308157282 572878747 /nfs/dbraw/zinc/87/87/47/572878747.db2.gz BPQSXBBGDFIBEV-UHFFFAOYSA-N 0 0 184.195 0.441 10 0 ACAERN Cc1nc(C[C@@H](O)C2CCC2)n(C)n1 689771624 572878801 /nfs/dbraw/zinc/87/88/01/572878801.db2.gz GQIZCTZOGZNROV-SECBINFHSA-N 0 0 195.266 0.827 10 0 ACAERN COCCCC(N)=NC(=O)OC 308157936 572878805 /nfs/dbraw/zinc/87/88/05/572878805.db2.gz PXTMEVFNNLUWMH-UHFFFAOYSA-N 0 0 174.200 0.746 10 0 ACAERN Cc1cccc(C[NH2+][C@@H](C)CO)n1 86136219 572879022 /nfs/dbraw/zinc/87/90/22/572879022.db2.gz MIPKWMAWPRKFAF-VIFPVBQESA-N 0 0 180.251 0.860 10 0 ACAERN Cc1ccc(CCCNN)o1 75541715 572879051 /nfs/dbraw/zinc/87/90/51/572879051.db2.gz SEBLQXPIFWYFOH-UHFFFAOYSA-N 0 0 154.213 0.984 10 0 ACAERN C[C@@H](O)CNC(=O)Cc1ccc[nH]1 308157359 572879082 /nfs/dbraw/zinc/87/90/82/572879082.db2.gz BSZLYZMTJQAGKW-SSDOTTSWSA-N 0 0 182.223 0.054 10 0 ACAERN Nc1n[nH]c(CNCC(F)(F)F)n1 86137135 572879106 /nfs/dbraw/zinc/87/91/06/572879106.db2.gz ZRZVUSDUTXUIRP-UHFFFAOYSA-N 0 0 195.148 0.039 10 0 ACAERN C[C@@H]1Nc2c[nH]cc2NC1=O 75528106 572879122 /nfs/dbraw/zinc/87/91/22/572879122.db2.gz RQJRJMOFWKQEFX-BYPYZUCNSA-N 0 0 151.169 0.767 10 0 ACAERN [NH3+][C@H]1CCC=C[C@@H]1C(=O)[O-] 75528047 572879126 /nfs/dbraw/zinc/87/91/26/572879126.db2.gz DMOOBVXQIATVEV-WDSKDSINSA-N 0 0 141.170 0.365 10 0 ACAERN COCC[C@@H](C)C(=O)N(C)CCO 308158342 572879170 /nfs/dbraw/zinc/87/91/70/572879170.db2.gz CHRHRSLLTOEVBT-MRVPVSSYSA-N 0 0 189.255 0.110 10 0 ACAERN C[C@H]1CC[C@@](C)(C(=O)[O-])[NH2+]1 75529063 572879179 /nfs/dbraw/zinc/87/91/79/572879179.db2.gz XOCWZNBWQYUVTO-FSPLSTOPSA-N 0 0 143.186 0.602 10 0 ACAERN C[C@@H]1CC[C@](C)(C(=O)[O-])[NH2+]1 75529065 572879232 /nfs/dbraw/zinc/87/92/32/572879232.db2.gz XOCWZNBWQYUVTO-IYSWYEEDSA-N 0 0 143.186 0.602 10 0 ACAERN COCCOCc1cc(NN)ccn1 86135705 572879266 /nfs/dbraw/zinc/87/92/66/572879266.db2.gz OMTPJGDXXAEIQT-UHFFFAOYSA-N 0 0 197.238 0.530 10 0 ACAERN CC(C)Oc1cnc(N)nn1 75540928 572879270 /nfs/dbraw/zinc/87/92/70/572879270.db2.gz WWWPDSVXQCUUPC-UHFFFAOYSA-N 0 0 154.173 0.241 10 0 ACAERN COCCCONC(=O)C(C)C 307971290 572879354 /nfs/dbraw/zinc/87/93/54/572879354.db2.gz HHGGMKKWVGWEIS-UHFFFAOYSA-N 0 0 175.228 0.727 10 0 ACAERN CCC(=O)CN(C)C[C@@H]1CCC[N@@H+]1C 86189232 572879371 /nfs/dbraw/zinc/87/93/71/572879371.db2.gz RFKBCMYCJYOJPR-JTQLQIEISA-N 0 0 198.310 0.992 10 0 ACAERN Cc1cccc(C[NH2+][C@H](C)CO)n1 86136220 572879456 /nfs/dbraw/zinc/87/94/56/572879456.db2.gz MIPKWMAWPRKFAF-SECBINFHSA-N 0 0 180.251 0.860 10 0 ACAERN C/C=C\C[C@H](C)[C@@H](O)CO 168169996 572879463 /nfs/dbraw/zinc/87/94/63/572879463.db2.gz PGUNGGWYBISCSW-FBJRUSGASA-N 0 0 144.214 0.942 10 0 ACAERN COC(=O)/C(C)=C/CN(C)OC 307971193 572879589 /nfs/dbraw/zinc/87/95/89/572879589.db2.gz HFFFDZWUTOJLLF-FNORWQNLSA-N 0 0 173.212 0.599 10 0 ACAERN O=C([O-])[C@H]([NH2+]C1CC1)c1ccccn1 77276790 572879591 /nfs/dbraw/zinc/87/95/91/572879591.db2.gz PMTCKSMDZREJOU-SECBINFHSA-N 0 0 192.218 0.959 10 0 ACAERN Cc1nnc(CNCC(F)(F)F)[nH]1 86137133 572879592 /nfs/dbraw/zinc/87/95/92/572879592.db2.gz VUJXEYOBMSEQQS-UHFFFAOYSA-N 0 0 194.160 0.765 10 0 ACAERN O=C([O-])[C@@H]([NH2+]C1CC1)c1ccccn1 77276785 572879618 /nfs/dbraw/zinc/87/96/18/572879618.db2.gz PMTCKSMDZREJOU-VIFPVBQESA-N 0 0 192.218 0.959 10 0 ACAERN CCOc1c(N(C)CC)c(=O)c1=O 308159486 572879791 /nfs/dbraw/zinc/87/97/91/572879791.db2.gz VZOZRHRGRVODLK-UHFFFAOYSA-N 0 0 183.207 0.137 10 0 ACAERN C[C@H]1Oc2c(ccn2C)NC1=O 75600103 572880101 /nfs/dbraw/zinc/88/01/01/572880101.db2.gz QISMXYNPIKHBLK-RXMQYKEDSA-N 0 0 166.180 0.745 10 0 ACAERN OC[C@@H]1c2cccc(O)c2O[C@H]1CO 75598788 572880147 /nfs/dbraw/zinc/88/01/47/572880147.db2.gz QMTSACPAFRHXDS-APPZFPTMSA-N 0 0 196.202 0.221 10 0 ACAERN CC(=O)OCCC(=O)NCC1CC1 308158882 572880221 /nfs/dbraw/zinc/88/02/21/572880221.db2.gz TUUNAAWETLVONL-UHFFFAOYSA-N 0 0 185.223 0.466 10 0 ACAERN CN1CCNc2cn(C)cc21 75600063 572880252 /nfs/dbraw/zinc/88/02/52/572880252.db2.gz FUOCOPPVLWJCDE-UHFFFAOYSA-N 0 0 151.213 0.887 10 0 ACAERN C[C@@H]1Oc2c(ccn2C)NC1=O 75600105 572882076 /nfs/dbraw/zinc/88/20/76/572882076.db2.gz QISMXYNPIKHBLK-YFKPBYRVSA-N 0 0 166.180 0.745 10 0 ACAERN O=c1[nH]cccc1OCCCO 36223345 572880369 /nfs/dbraw/zinc/88/03/69/572880369.db2.gz ZDAMJKOUVKBUAQ-UHFFFAOYSA-N 0 0 169.180 0.136 10 0 ACAERN COC(=O)/C(C)=C\CN(C)OC 307971192 572880376 /nfs/dbraw/zinc/88/03/76/572880376.db2.gz HFFFDZWUTOJLLF-ALCCZGGFSA-N 0 0 173.212 0.599 10 0 ACAERN OC[C@H]1Oc2c(O)cccc2[C@H]1CO 75598787 572880430 /nfs/dbraw/zinc/88/04/30/572880430.db2.gz QMTSACPAFRHXDS-VXNVDRBHSA-N 0 0 196.202 0.221 10 0 ACAERN C[C@@H]1Oc2[nH]ccc2NC1=O 75598950 572880477 /nfs/dbraw/zinc/88/04/77/572880477.db2.gz MNUMTRKCMZHOGJ-BYPYZUCNSA-N 0 0 152.153 0.734 10 0 ACAERN COC(=O)NCCC1(O)CCC1 308159779 572880572 /nfs/dbraw/zinc/88/05/72/572880572.db2.gz QUIAAEMOVDALGC-UHFFFAOYSA-N 0 0 173.212 0.648 10 0 ACAERN C[C@@H](O)CNC(=O)N[C@H](C)C1CC1 308160089 572880611 /nfs/dbraw/zinc/88/06/11/572880611.db2.gz DLDKLTXAYIZSIR-RNFRBKRXSA-N 0 0 186.255 0.465 10 0 ACAERN Cn1cc2c(c1)NC(=O)CN2 75599685 572880612 /nfs/dbraw/zinc/88/06/12/572880612.db2.gz DRUXQZABGXJYIV-UHFFFAOYSA-N 0 0 151.169 0.389 10 0 ACAERN CC(=O)OCCC(=O)N1CCCO1 308158907 572880633 /nfs/dbraw/zinc/88/06/33/572880633.db2.gz TWKXQOGDPWSTRT-UHFFFAOYSA-N 0 0 187.195 0.104 10 0 ACAERN NN[C@@H](Cc1csnn1)C1CCC1 308159962 572880641 /nfs/dbraw/zinc/88/06/41/572880641.db2.gz WDEUXFAZBIBFBM-QMMMGPOBSA-N 0 0 198.295 0.713 10 0 ACAERN CCOc1ncc(N)c(O)c1C(C)=O 75598977 572880704 /nfs/dbraw/zinc/88/07/04/572880704.db2.gz XJTJYXAIHAMEHJ-UHFFFAOYSA-N 0 0 196.206 0.971 10 0 ACAERN CC(C)C(=O)CNC(=O)C(C)(C)O 308159355 572880712 /nfs/dbraw/zinc/88/07/12/572880712.db2.gz UDVHHTWTSZGFCG-UHFFFAOYSA-N 0 0 187.239 0.099 10 0 ACAERN C[C@H]1Oc2[nH]ccc2NC1=O 75598947 572880723 /nfs/dbraw/zinc/88/07/23/572880723.db2.gz MNUMTRKCMZHOGJ-SCSAIBSYSA-N 0 0 152.153 0.734 10 0 ACAERN CON(C)CCCn1cncn1 307971779 572880755 /nfs/dbraw/zinc/88/07/55/572880755.db2.gz HSQFCCBEJNJFME-UHFFFAOYSA-N 0 0 170.216 0.161 10 0 ACAERN C[S@@](=O)C[C@H](O)c1ccccc1N 75601366 572883255 /nfs/dbraw/zinc/88/32/55/572883255.db2.gz GSXZRNCVSRWHJZ-ZANVPECISA-N 0 0 199.275 0.681 10 0 ACAERN CC[C@@H](CN1CCNC1=O)OC 308159188 572880773 /nfs/dbraw/zinc/88/07/73/572880773.db2.gz QNDNDTTZHHAVKH-ZETCQYMHSA-N 0 0 172.228 0.437 10 0 ACAERN CN1CCOc2[nH]ccc21 75599311 572880852 /nfs/dbraw/zinc/88/08/52/572880852.db2.gz HLRJSHCXZGKZCP-UHFFFAOYSA-N 0 0 138.170 0.843 10 0 ACAERN CCC(=O)N(C)[C@@H](CO)C(C)C 307971932 572880905 /nfs/dbraw/zinc/88/09/05/572880905.db2.gz YNLMWASBSOHLIC-QMMMGPOBSA-N 0 0 173.256 0.872 10 0 ACAERN CC(C)N(C)C(=O)NC[C@@H](C)O 307967741 572880919 /nfs/dbraw/zinc/88/09/19/572880919.db2.gz SZTICQYDZCNRPD-SSDOTTSWSA-N 0 0 174.244 0.417 10 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ACAERN CC1(C)CC[C@H]1NC(=O)OCCO 308159106 572881091 /nfs/dbraw/zinc/88/10/91/572881091.db2.gz VSHFZEFBMOFBEB-SSDOTTSWSA-N 0 0 187.239 0.894 10 0 ACAERN CC(=O)N1CCOc2[nH]ccc21 75599356 572881155 /nfs/dbraw/zinc/88/11/55/572881155.db2.gz RKLNLVDYPGKLLT-UHFFFAOYSA-N 0 0 166.180 0.760 10 0 ACAERN CCC(=O)Cn1cc(OC)cn1 307967679 572881205 /nfs/dbraw/zinc/88/12/05/572881205.db2.gz SXEOWYUJKNMTPK-UHFFFAOYSA-N 0 0 168.196 0.871 10 0 ACAERN CCC(O)(CC)CN1C[C@@H](O)CO1 308160383 572881244 /nfs/dbraw/zinc/88/12/44/572881244.db2.gz WJKCWKNMPMHWFH-MRVPVSSYSA-N 0 0 189.255 0.146 10 0 ACAERN C/C=C/CS(=O)(=O)NCCOC 307971715 572881246 /nfs/dbraw/zinc/88/12/46/572881246.db2.gz HQEBKIOSURJVTI-ONEGZZNKSA-N 0 0 193.268 0.128 10 0 ACAERN CCOC(=O)[C@](C)(O)[C@@H]1CCOC1 86165758 572881252 /nfs/dbraw/zinc/88/12/52/572881252.db2.gz YMLIZUKIEFIWOA-VXNVDRBHSA-N 0 0 188.223 0.337 10 0 ACAERN Cc1nc2ncnn2c(Cl)c1C=O 75599549 572881268 /nfs/dbraw/zinc/88/12/68/572881268.db2.gz FVEOBJUJRPMVNO-UHFFFAOYSA-N 0 0 196.597 0.899 10 0 ACAERN CC(=O)N1CCNc2cn(C)cc21 75600094 572881333 /nfs/dbraw/zinc/88/13/33/572881333.db2.gz LXFAEFPBOUVZAB-UHFFFAOYSA-N 0 0 179.223 0.804 10 0 ACAERN C[C@H]1C(=O)Nc2cn(C)cc2N1C 75599714 572881349 /nfs/dbraw/zinc/88/13/49/572881349.db2.gz ASGJBMNXDZLJKY-LURJTMIESA-N 0 0 179.223 0.802 10 0 ACAERN OC[C@@H]([NH2+]C1COC1)C1CCCC1 308158739 572881363 /nfs/dbraw/zinc/88/13/63/572881363.db2.gz CMGDPZQOOQPYAM-SNVBAGLBSA-N 0 0 185.267 0.526 10 0 ACAERN CCOC1=CC(OCC)=NCN1 307967714 572881367 /nfs/dbraw/zinc/88/13/67/572881367.db2.gz SYISCKXLWIDRKA-UHFFFAOYSA-N 0 0 170.212 0.860 10 0 ACAERN CCOC(=O)[C@](C)(O)[C@H](C)COC 86165706 572881400 /nfs/dbraw/zinc/88/14/00/572881400.db2.gz XDQFWEAPVSSTLW-VXNVDRBHSA-N 0 0 190.239 0.583 10 0 ACAERN OC[C@H]([NH2+]C1COC1)C1CCCC1 308158738 572881401 /nfs/dbraw/zinc/88/14/01/572881401.db2.gz CMGDPZQOOQPYAM-JTQLQIEISA-N 0 0 185.267 0.526 10 0 ACAERN CC(C)COC[C@H](C)NC(N)=O 307968029 572881405 /nfs/dbraw/zinc/88/14/05/572881405.db2.gz 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/nfs/dbraw/zinc/88/16/10/572881610.db2.gz YZKUMOOXRKKFHV-ATBIPZOJSA-N 0 0 174.240 0.447 10 0 ACAERN CCCn1nnnc1C(=O)OCC 86190539 572881701 /nfs/dbraw/zinc/88/17/01/572881701.db2.gz ILTQKMUSDFYBKD-UHFFFAOYSA-N 0 0 184.199 0.260 10 0 ACAERN CC(C)(C)CC(=O)OCCC(N)=O 308160348 572881752 /nfs/dbraw/zinc/88/17/52/572881752.db2.gz USWKUDLFDSXWEX-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN C[C@@H](C1CCC1)N(C)C(=O)CO 307967683 572881765 /nfs/dbraw/zinc/88/17/65/572881765.db2.gz SXESXXZQJMTIKK-ZETCQYMHSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@H]1C(=O)Nc2[nH]ccc2N1C 75599207 572881773 /nfs/dbraw/zinc/88/17/73/572881773.db2.gz PEKJPMNZMMLHHP-RXMQYKEDSA-N 0 0 165.196 0.792 10 0 ACAERN COc1cc(N)c(N)cc1OC(C)=O 75598993 572881808 /nfs/dbraw/zinc/88/18/08/572881808.db2.gz PCLZWKMHVOGROH-UHFFFAOYSA-N 0 0 196.206 0.785 10 0 ACAERN CN1CCNc2c[nH]cc21 75598782 572881817 /nfs/dbraw/zinc/88/18/17/572881817.db2.gz NWQJXSRLUHABNU-UHFFFAOYSA-N 0 0 137.186 0.876 10 0 ACAERN OC[C@@H]1Oc2c(O)cccc2[C@@H]1CO 75598795 572881841 /nfs/dbraw/zinc/88/18/41/572881841.db2.gz QMTSACPAFRHXDS-CBAPKCEASA-N 0 0 196.202 0.221 10 0 ACAERN CCC(O)(CC)CN1C[C@H](O)CO1 308160385 572881871 /nfs/dbraw/zinc/88/18/71/572881871.db2.gz WJKCWKNMPMHWFH-QMMMGPOBSA-N 0 0 189.255 0.146 10 0 ACAERN CCOC(=O)c1nnnn1C(C)C 86190620 572881873 /nfs/dbraw/zinc/88/18/73/572881873.db2.gz LPKAWPVZOKMWFS-UHFFFAOYSA-N 0 0 184.199 0.431 10 0 ACAERN CCOC(=O)NOCCCOC 307972540 572881881 /nfs/dbraw/zinc/88/18/81/572881881.db2.gz ICWPOIDMCIMNIZ-UHFFFAOYSA-N 0 0 177.200 0.701 10 0 ACAERN C[C@@H](O)CNC(=O)NOCC1CC1 308165613 572883195 /nfs/dbraw/zinc/88/31/95/572883195.db2.gz AHQQTXQQEAPHDA-ZCFIWIBFSA-N 0 0 188.227 0.008 10 0 ACAERN C[C@@H]1Oc2cc[nH]c2NC1=O 75599084 572881900 /nfs/dbraw/zinc/88/19/00/572881900.db2.gz VLLOZKXMZWUAGG-BYPYZUCNSA-N 0 0 152.153 0.734 10 0 ACAERN C[NH2+][C@@H](CSC)c1cn(C)nn1 307971676 572883199 /nfs/dbraw/zinc/88/31/99/572883199.db2.gz YGECQOBSMAJSDS-ZETCQYMHSA-N 0 0 186.284 0.439 10 0 ACAERN CCC[C@H](O)C[C@@H](O)/C=C/CO 307972426 572881965 /nfs/dbraw/zinc/88/19/65/572881965.db2.gz YZKUMOOXRKKFHV-KRALRXKRSA-N 0 0 174.240 0.447 10 0 ACAERN CCOC(=O)c1nnnn1[C@H](C)CC 86190678 572882006 /nfs/dbraw/zinc/88/20/06/572882006.db2.gz ALADIWHXUACZCQ-ZCFIWIBFSA-N 0 0 198.226 0.821 10 0 ACAERN C[C@@H]1C(=O)Nc2ccn(C)c2N1C 75599693 572882022 /nfs/dbraw/zinc/88/20/22/572882022.db2.gz LLRACGJYRSVHBY-ZCFIWIBFSA-N 0 0 179.223 0.802 10 0 ACAERN COCC[C@H](C)C(=O)N(C)CCO 308158667 572882029 /nfs/dbraw/zinc/88/20/29/572882029.db2.gz CHRHRSLLTOEVBT-QMMMGPOBSA-N 0 0 189.255 0.110 10 0 ACAERN CC(=O)N1CCNc2c[nH]cc21 75598895 572882071 /nfs/dbraw/zinc/88/20/71/572882071.db2.gz DEBDGBNXXANTOF-UHFFFAOYSA-N 0 0 165.196 0.793 10 0 ACAERN CONCCCN1CCCC1=O 307972474 572882086 /nfs/dbraw/zinc/88/20/86/572882086.db2.gz HYPSHBDSSRHXPO-UHFFFAOYSA-N 0 0 172.228 0.150 10 0 ACAERN CCOC(=O)c1nnnn1CC(C)C 86190540 572882104 /nfs/dbraw/zinc/88/21/04/572882104.db2.gz KMLDEBQFGSKVKT-UHFFFAOYSA-N 0 0 198.226 0.506 10 0 ACAERN CCC(=O)N(C)[C@H](CO)C(C)C 307971931 572882105 /nfs/dbraw/zinc/88/21/05/572882105.db2.gz YNLMWASBSOHLIC-MRVPVSSYSA-N 0 0 173.256 0.872 10 0 ACAERN C/C=C(/C)C(=O)OCC(=O)NC 307967805 572882140 /nfs/dbraw/zinc/88/21/40/572882140.db2.gz DMDMZRFIGPNWMR-XQRVVYSFSA-N 0 0 171.196 0.242 10 0 ACAERN O=S(=O)(CCC1CC1)NC1CC1 307971833 572882280 /nfs/dbraw/zinc/88/22/80/572882280.db2.gz YMDYXXCLCPMKKW-UHFFFAOYSA-N 0 0 189.280 0.868 10 0 ACAERN CONCc1cncc(OC)c1 307967720 572882303 /nfs/dbraw/zinc/88/23/03/572882303.db2.gz DIKQNAQQWMKDBZ-UHFFFAOYSA-N 0 0 168.196 0.741 10 0 ACAERN COCOC(=O)c1cc(C)no1 307972503 572882312 /nfs/dbraw/zinc/88/23/12/572882312.db2.gz IAFGSIGLDAENIR-UHFFFAOYSA-N 0 0 171.152 0.744 10 0 ACAERN COCCOC(=O)CC[C@H](C)O 307967791 572882315 /nfs/dbraw/zinc/88/23/15/572882315.db2.gz DLQGCOZCBGLDLX-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN CC(C)[C@@H]([NH3+])c1cc(C(=O)[O-])n[nH]1 77598371 572883350 /nfs/dbraw/zinc/88/33/50/572883350.db2.gz GQHVTXAVCISTFE-SSDOTTSWSA-N 0 0 183.211 0.764 10 0 ACAERN CCS(=O)(=O)CCN(C)CCF 307972087 572882357 /nfs/dbraw/zinc/88/23/57/572882357.db2.gz HWVVGJRTUOEFHU-UHFFFAOYSA-N 0 0 197.275 0.322 10 0 ACAERN CC(=O)c1cnn(CCCO)c1 307972414 572882363 /nfs/dbraw/zinc/88/23/63/572882363.db2.gz YZDKDELUQNIIOP-UHFFFAOYSA-N 0 0 168.196 0.468 10 0 ACAERN CC(C)COC(=O)CN1CCC1 307967755 572882366 /nfs/dbraw/zinc/88/23/66/572882366.db2.gz TUIIVXJOGGYTCZ-UHFFFAOYSA-N 0 0 171.240 0.891 10 0 ACAERN COc1cc(O)cc(OC)c1CCO 75600325 572882370 /nfs/dbraw/zinc/88/23/70/572882370.db2.gz DPBDSHHOIWGNGL-UHFFFAOYSA-N 0 0 198.218 0.944 10 0 ACAERN CCOC[C@@H](O)CN1CCCC1=O 307968040 572882389 /nfs/dbraw/zinc/88/23/89/572882389.db2.gz VJZGJJBWJSKVTP-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN CC[C@@H](C)OC(=O)c1c(N)[nH][nH]c1=O 75601116 572882399 /nfs/dbraw/zinc/88/23/99/572882399.db2.gz LTGJMPUWRSZUDV-SCSAIBSYSA-N 0 0 199.210 0.653 10 0 ACAERN CONCCCS(=O)(=O)C(C)C 307967667 572882404 /nfs/dbraw/zinc/88/24/04/572882404.db2.gz DGDUEDBJQUEQSM-UHFFFAOYSA-N 0 0 195.284 0.351 10 0 ACAERN COCCOC(=O)[C@@H]1CCCO1 307971620 572882408 /nfs/dbraw/zinc/88/24/08/572882408.db2.gz HMVMVZBVEQERQH-ZETCQYMHSA-N 0 0 174.196 0.355 10 0 ACAERN CCCCn1nnnc1C(=O)OCC 86190641 572882457 /nfs/dbraw/zinc/88/24/57/572882457.db2.gz JFLQCHSBTGGRQT-UHFFFAOYSA-N 0 0 198.226 0.650 10 0 ACAERN CCOC(=O)c1c(N)n[nH]c1OCC 75601120 572882458 /nfs/dbraw/zinc/88/24/58/572882458.db2.gz JHSWEDYIMPGRGK-UHFFFAOYSA-N 0 0 199.210 0.567 10 0 ACAERN CC(C)C(=O)OCc1ncon1 307972449 572882472 /nfs/dbraw/zinc/88/24/72/572882472.db2.gz ZBJGNAODGBWGIH-UHFFFAOYSA-N 0 0 170.168 0.769 10 0 ACAERN CC(C)N(C[C@H](C)O)C(=O)N(C)C 308165260 572884168 /nfs/dbraw/zinc/88/41/68/572884168.db2.gz XJRBTWJBYLJBIC-QMMMGPOBSA-N 0 0 188.271 0.759 10 0 ACAERN C[C@@H]1Oc2ccn(C)c2NC1=O 75600163 572882523 /nfs/dbraw/zinc/88/25/23/572882523.db2.gz XNHWPDCGUJQQKY-YFKPBYRVSA-N 0 0 166.180 0.745 10 0 ACAERN CN(CCF)C(=O)c1cnn(C)c1 118781569 572882528 /nfs/dbraw/zinc/88/25/28/572882528.db2.gz RFGNDZATJOSFDZ-UHFFFAOYSA-N 0 0 185.202 0.462 10 0 ACAERN COC(=O)N1[C@H](CO)CC[C@H]1OC 308165699 572882617 /nfs/dbraw/zinc/88/26/17/572882617.db2.gz QYJYQTYIUXPMJF-NKWVEPMBSA-N 0 0 189.211 0.182 10 0 ACAERN COCCCn1nncc1[C@H](C)O 308165125 572882639 /nfs/dbraw/zinc/88/26/39/572882639.db2.gz YXUJGMXGSIBNHI-ZETCQYMHSA-N 0 0 185.227 0.368 10 0 ACAERN COCCOC(=O)[C@H]1CCCO1 307971619 572882643 /nfs/dbraw/zinc/88/26/43/572882643.db2.gz HMVMVZBVEQERQH-SSDOTTSWSA-N 0 0 174.196 0.355 10 0 ACAERN CS/C=C\C(=O)NCC[C@@H](C)O 308160474 572882708 /nfs/dbraw/zinc/88/27/08/572882708.db2.gz RCMOHRPXFUJREW-FXXDRWHHSA-N 0 0 189.280 0.750 10 0 ACAERN CC(=O)N1CCOc2c1ccn2C 75600275 572882725 /nfs/dbraw/zinc/88/27/25/572882725.db2.gz YUGDYYHYGWXZJH-UHFFFAOYSA-N 0 0 180.207 0.770 10 0 ACAERN CCOC(=O)c1nnnn1CC1CC1 86190662 572882737 /nfs/dbraw/zinc/88/27/37/572882737.db2.gz AZRXSHKASBZWGW-UHFFFAOYSA-N 0 0 196.210 0.260 10 0 ACAERN C/C=C\CS(=O)(=O)NCCOC 307971714 572882766 /nfs/dbraw/zinc/88/27/66/572882766.db2.gz HQEBKIOSURJVTI-ARJAWSKDSA-N 0 0 193.268 0.128 10 0 ACAERN CC(=O)C(=O)NC(C1CC1)C1CC1 308164957 572882768 /nfs/dbraw/zinc/88/27/68/572882768.db2.gz XEWPCXLCJXJNHE-UHFFFAOYSA-N 0 0 181.235 0.880 10 0 ACAERN CCOC(=O)[C@@](C)(O)[C@@H](C)COC 86165704 572882787 /nfs/dbraw/zinc/88/27/87/572882787.db2.gz XDQFWEAPVSSTLW-CBAPKCEASA-N 0 0 190.239 0.583 10 0 ACAERN CC(C)COC[C@@H](C)NC(N)=O 307968028 572882797 /nfs/dbraw/zinc/88/27/97/572882797.db2.gz UIPLTYWCBMGBCX-SSDOTTSWSA-N 0 0 174.244 0.716 10 0 ACAERN CCOC(=O)[C@@](C)(O)[C@H]1CCOC1 86165764 572882809 /nfs/dbraw/zinc/88/28/09/572882809.db2.gz YMLIZUKIEFIWOA-CBAPKCEASA-N 0 0 188.223 0.337 10 0 ACAERN Cn1ccc2c1OCC(=O)N2 75600120 572882813 /nfs/dbraw/zinc/88/28/13/572882813.db2.gz KANLYSSNJIBMAZ-UHFFFAOYSA-N 0 0 152.153 0.356 10 0 ACAERN CC(=O)NCC(=O)OCC(C)(C)C 308165193 572882816 /nfs/dbraw/zinc/88/28/16/572882816.db2.gz XFGCNXRIXWPEQI-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN [NH3+]C(CC(=O)[O-])(C1CC1)C1CC1 307967829 572882822 /nfs/dbraw/zinc/88/28/22/572882822.db2.gz TXKHLSQGEYXGFM-UHFFFAOYSA-N 0 0 169.224 0.979 10 0 ACAERN NN/C=C/S(=O)(=O)c1ccccc1 75600606 572882965 /nfs/dbraw/zinc/88/29/65/572882965.db2.gz CDZQWDRYOWBILO-VOTSOKGWSA-N 0 0 198.247 0.395 10 0 ACAERN C[C@H]1Oc2ccn(C)c2NC1=O 75600161 572882974 /nfs/dbraw/zinc/88/29/74/572882974.db2.gz XNHWPDCGUJQQKY-RXMQYKEDSA-N 0 0 166.180 0.745 10 0 ACAERN C/C(=C/c1cn(C)nn1)[C@@H](C)O 307971956 572882976 /nfs/dbraw/zinc/88/29/76/572882976.db2.gz YPVUDFRTXZZMLN-FXXDRWHHSA-N 0 0 167.212 0.599 10 0 ACAERN C[C@H]1C(=O)Nc2c(ccn2C)N1C 75600208 572883025 /nfs/dbraw/zinc/88/30/25/572883025.db2.gz HLJHEBNOVCYJHL-LURJTMIESA-N 0 0 179.223 0.802 10 0 ACAERN COCCOC(=O)C[C@H](C)OC 307972062 572883030 /nfs/dbraw/zinc/88/30/30/572883030.db2.gz HVQBHAUGSDNVIO-ZETCQYMHSA-N 0 0 176.212 0.601 10 0 ACAERN C[S@@](=O)C[C@@H](O)c1ccccc1N 75601368 572883043 /nfs/dbraw/zinc/88/30/43/572883043.db2.gz GSXZRNCVSRWHJZ-RNCFNFMXSA-N 0 0 199.275 0.681 10 0 ACAERN N#Cc1cc(C=O)ccc1-n1cnnn1 116661337 572883177 /nfs/dbraw/zinc/88/31/77/572883177.db2.gz HZUZBRDOYWDAHL-UHFFFAOYSA-N 0 0 199.173 0.346 10 0 ACAERN COC(=O)N(C)C[C@@H](O)C1CC1 308165433 572883178 /nfs/dbraw/zinc/88/31/78/572883178.db2.gz UOFWAAVMAHYSKC-SSDOTTSWSA-N 0 0 173.212 0.456 10 0 ACAERN O=Cc1n[nH]nc1-c1cnccn1 75617014 572886545 /nfs/dbraw/zinc/88/65/45/572886545.db2.gz MPAKFLVZQWWPKC-UHFFFAOYSA-N 0 0 175.151 0.074 10 0 ACAERN COC(=O)N1[C@H](CO)CC[C@@H]1OC 308165691 572883229 /nfs/dbraw/zinc/88/32/29/572883229.db2.gz QYJYQTYIUXPMJF-BQBZGAKWSA-N 0 0 189.211 0.182 10 0 ACAERN C/C(=C/c1cn(C)nn1)[C@H](C)O 307971957 572883247 /nfs/dbraw/zinc/88/32/47/572883247.db2.gz YPVUDFRTXZZMLN-NGAMADIESA-N 0 0 167.212 0.599 10 0 ACAERN C/C=C(\C)C(=O)OCC(=O)NC 307967804 572883272 /nfs/dbraw/zinc/88/32/72/572883272.db2.gz DMDMZRFIGPNWMR-GQCTYLIASA-N 0 0 171.196 0.242 10 0 ACAERN CC[C@H](CO)C(=O)OCC(F)F 307972079 572883339 /nfs/dbraw/zinc/88/33/39/572883339.db2.gz HWQVEQFMJXMVPM-RXMQYKEDSA-N 0 0 182.166 0.813 10 0 ACAERN CC[C@@](O)(COC)c1cn(C)cn1 308165155 572883380 /nfs/dbraw/zinc/88/33/80/572883380.db2.gz YZTNKWJMEIJLCK-SECBINFHSA-N 0 0 184.239 0.664 10 0 ACAERN CCSCCOC(=O)C1COC1 308165307 572883384 /nfs/dbraw/zinc/88/33/84/572883384.db2.gz UMYWOXNAZAUYKV-UHFFFAOYSA-N 0 0 190.264 0.929 10 0 ACAERN Cc1nocc1-c1nc(N)cn1C 75620629 572887118 /nfs/dbraw/zinc/88/71/18/572887118.db2.gz UBTKMXQFWFLYLH-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN COCCOC(=O)C[C@@H](C)OC 307972061 572883406 /nfs/dbraw/zinc/88/34/06/572883406.db2.gz HVQBHAUGSDNVIO-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN CC[NH2+]Cc1nc(C(=O)[O-])co1 71496489 572883428 /nfs/dbraw/zinc/88/34/28/572883428.db2.gz XRPBDECOVNOTOP-UHFFFAOYSA-N 0 0 170.168 0.482 10 0 ACAERN COCCOC(=O)CC[C@@H](C)O 307967789 572883472 /nfs/dbraw/zinc/88/34/72/572883472.db2.gz DLQGCOZCBGLDLX-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN C[NH+](C)CCc1ncoc1C(=O)[O-] 75600600 572883553 /nfs/dbraw/zinc/88/35/53/572883553.db2.gz QIIIOWQRHAKWLN-UHFFFAOYSA-N 0 0 184.195 0.477 10 0 ACAERN C[C@@H]([NH3+])c1cc(C(=O)[O-])n[nH]1 77598358 572883582 /nfs/dbraw/zinc/88/35/82/572883582.db2.gz KWVAHRBJSPQZIJ-GSVOUGTGSA-N 0 0 155.157 0.128 10 0 ACAERN CC[C@H](C)ONC(=O)c1cn[nH]n1 308167509 572887396 /nfs/dbraw/zinc/88/73/96/572887396.db2.gz AGVRSQZHWSEPFF-YFKPBYRVSA-N 0 0 184.199 0.265 10 0 ACAERN CC[C@H](C)OC(=O)c1c(N)[nH][nH]c1=O 75601118 572883614 /nfs/dbraw/zinc/88/36/14/572883614.db2.gz LTGJMPUWRSZUDV-BYPYZUCNSA-N 0 0 199.210 0.653 10 0 ACAERN CCOC(=O)[C@](C)(O)[C@@H](C)COC 86165702 572883631 /nfs/dbraw/zinc/88/36/31/572883631.db2.gz XDQFWEAPVSSTLW-IONNQARKSA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)[C@@](C)(O)[C@H](C)COC 86165709 572883648 /nfs/dbraw/zinc/88/36/48/572883648.db2.gz XDQFWEAPVSSTLW-APPZFPTMSA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)[C@@](C)(O)[C@@H]1CCOC1 86165760 572883681 /nfs/dbraw/zinc/88/36/81/572883681.db2.gz YMLIZUKIEFIWOA-APPZFPTMSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@@H](O)C(=O)OC1(C2CC2)CC1 308165302 572883682 /nfs/dbraw/zinc/88/36/82/572883682.db2.gz UMNWNIOADQMXGW-ZCFIWIBFSA-N 0 0 170.208 0.853 10 0 ACAERN CCOC(=O)c1nnnn1[C@@H](C)CC 86190680 572883743 /nfs/dbraw/zinc/88/37/43/572883743.db2.gz ALADIWHXUACZCQ-LURJTMIESA-N 0 0 198.226 0.821 10 0 ACAERN COC(=O)N(C)C[C@H](O)C1CC1 308165439 572883764 /nfs/dbraw/zinc/88/37/64/572883764.db2.gz UOFWAAVMAHYSKC-ZETCQYMHSA-N 0 0 173.212 0.456 10 0 ACAERN C[C@H](O)CNC(=O)NOCC1CC1 308165611 572883835 /nfs/dbraw/zinc/88/38/35/572883835.db2.gz AHQQTXQQEAPHDA-LURJTMIESA-N 0 0 188.227 0.008 10 0 ACAERN CCCOC(=O)N1C[C@H](O)CO1 307969216 572883869 /nfs/dbraw/zinc/88/38/69/572883869.db2.gz VXDXWTIRFXIAFJ-LURJTMIESA-N 0 0 175.184 0.141 10 0 ACAERN COC(=O)[C@H](O)COC1CCC1 307969032 572883882 /nfs/dbraw/zinc/88/38/82/572883882.db2.gz VRKCLTVPTZPPTG-SSDOTTSWSA-N 0 0 174.196 0.089 10 0 ACAERN COCCCn1nncc1[C@@H](C)O 308165124 572883911 /nfs/dbraw/zinc/88/39/11/572883911.db2.gz YXUJGMXGSIBNHI-SSDOTTSWSA-N 0 0 185.227 0.368 10 0 ACAERN CS/C=C/C(=O)NCC[C@@H](C)O 308160478 572883930 /nfs/dbraw/zinc/88/39/30/572883930.db2.gz RCMOHRPXFUJREW-PTYLAXBQSA-N 0 0 189.280 0.750 10 0 ACAERN CC[C@H]([NH3+])c1cc(C(=O)[O-])n[nH]1 77598361 572883949 /nfs/dbraw/zinc/88/39/49/572883949.db2.gz RXKCTOYMRQLXFG-BYPYZUCNSA-N 0 0 169.184 0.518 10 0 ACAERN CON(CCO)C(=O)C(C)(C)C 307968119 572883973 /nfs/dbraw/zinc/88/39/73/572883973.db2.gz DQRLVLXFGBVYHG-UHFFFAOYSA-N 0 0 175.228 0.415 10 0 ACAERN Cn1ccc2c1NC(=O)CO2 75600176 572883998 /nfs/dbraw/zinc/88/39/98/572883998.db2.gz ZIKQWUKBKDOVDV-UHFFFAOYSA-N 0 0 152.153 0.356 10 0 ACAERN Cn1ccc2c1NC(=O)CN2 75600191 572884029 /nfs/dbraw/zinc/88/40/29/572884029.db2.gz QMNGCYJGDFNSBQ-UHFFFAOYSA-N 0 0 151.169 0.389 10 0 ACAERN CCOC[C@@H](NN)c1ccc[nH]1 307968693 572884040 /nfs/dbraw/zinc/88/40/40/572884040.db2.gz VHFILRYKXZCDEB-MRVPVSSYSA-N 0 0 169.228 0.556 10 0 ACAERN CON[C@H](C)C(=O)N(C)C(C)C 307968826 572884099 /nfs/dbraw/zinc/88/40/99/572884099.db2.gz FKPDARVPBVEINM-SSDOTTSWSA-N 0 0 174.244 0.393 10 0 ACAERN COc1cc(O)c(CCO)c(OC)c1 75600323 572884234 /nfs/dbraw/zinc/88/42/34/572884234.db2.gz NGPOWIMAXSRDHX-UHFFFAOYSA-N 0 0 198.218 0.944 10 0 ACAERN C[C@H]([NH3+])c1cc(C(=O)[O-])n[nH]1 77598354 572884301 /nfs/dbraw/zinc/88/43/01/572884301.db2.gz KWVAHRBJSPQZIJ-VKHMYHEASA-N 0 0 155.157 0.128 10 0 ACAERN Cc1ncc(-c2n[nH]nc2C=O)n1C 75616734 572887418 /nfs/dbraw/zinc/88/74/18/572887418.db2.gz SBNBPEXEIHJGHU-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN COC(=O)C[C@@H](O)[C@H](C)OC(C)C 308165607 572884420 /nfs/dbraw/zinc/88/44/20/572884420.db2.gz QRJXAOXGARBEQE-JGVFFNPUSA-N 0 0 190.239 0.724 10 0 ACAERN CON(CCC(C)C)CC(N)=O 307968812 572884457 /nfs/dbraw/zinc/88/44/57/572884457.db2.gz FJQBFJXMIZBXPZ-UHFFFAOYSA-N 0 0 174.244 0.381 10 0 ACAERN COCCO[C@H](C)C(=O)N(C)C 307969170 572884489 /nfs/dbraw/zinc/88/44/89/572884489.db2.gz FRQJBEAKRWQWFW-SSDOTTSWSA-N 0 0 175.228 0.126 10 0 ACAERN CC(=O)NCCC(=O)NCC1CC1 308160586 572884516 /nfs/dbraw/zinc/88/45/16/572884516.db2.gz UVDUHYRPZZJAAY-UHFFFAOYSA-N 0 0 184.239 0.039 10 0 ACAERN COC(=O)N(C)[C@H]1C[C@@H](OC)C1 307968591 572884537 /nfs/dbraw/zinc/88/45/37/572884537.db2.gz FDPZTXUGHOJZMY-KNVOCYPGSA-N 0 0 173.212 0.862 10 0 ACAERN C[NH2+][C@H](C)c1cnc(COC)[nH]1 307968208 572884559 /nfs/dbraw/zinc/88/45/59/572884559.db2.gz UPOYLKYGYPHLRB-ZCFIWIBFSA-N 0 0 169.228 0.837 10 0 ACAERN CCC(=O)N[C@@H](C)CC(N)=S 50390215 572884566 /nfs/dbraw/zinc/88/45/66/572884566.db2.gz JZODWCXXGYJVHN-YFKPBYRVSA-N 0 0 174.269 0.577 10 0 ACAERN CC(C)N(C[C@@H](C)O)C(=O)N(C)C 308165259 572884571 /nfs/dbraw/zinc/88/45/71/572884571.db2.gz XJRBTWJBYLJBIC-MRVPVSSYSA-N 0 0 188.271 0.759 10 0 ACAERN CCc1nnc(SCCO)n1C 308165031 572884580 /nfs/dbraw/zinc/88/45/80/572884580.db2.gz ULDDNYXDFOTZRX-UHFFFAOYSA-N 0 0 187.268 0.462 10 0 ACAERN CC(=O)OCc1nnc(C2CC2)[nH]1 308165199 572884590 /nfs/dbraw/zinc/88/45/90/572884590.db2.gz XGFHMKCBUZNHEM-UHFFFAOYSA-N 0 0 181.195 0.745 10 0 ACAERN C/C=C/C=C\C(=O)NCCOC 307968327 572884605 /nfs/dbraw/zinc/88/46/05/572884605.db2.gz DYGQFUKTZIMZRO-ICWBMWKASA-N 0 0 169.224 0.881 10 0 ACAERN CCCN(CCF)CC(=O)NC 307968831 572884618 /nfs/dbraw/zinc/88/46/18/572884618.db2.gz FKXJCPZMRKDNCT-UHFFFAOYSA-N 0 0 176.235 0.414 10 0 ACAERN CCOCC(=O)c1cnn(C)n1 307968167 572884694 /nfs/dbraw/zinc/88/46/94/572884694.db2.gz UMGAUYBUXHHXCL-UHFFFAOYSA-N 0 0 169.184 0.034 10 0 ACAERN Nc1cccc(CCC[NH3+])c1C(=O)[O-] 116665623 572884702 /nfs/dbraw/zinc/88/47/02/572884702.db2.gz XYKJDTQVEFMBDG-UHFFFAOYSA-N 0 0 194.234 0.858 10 0 ACAERN COC1CN(C(=O)/C=C/SC)C1 307968800 572884715 /nfs/dbraw/zinc/88/47/15/572884715.db2.gz FIZLRCIIKSVLFO-ONEGZZNKSA-N 0 0 187.264 0.720 10 0 ACAERN CC[C@](O)(COC)c1cn(C)cn1 308165156 572884735 /nfs/dbraw/zinc/88/47/35/572884735.db2.gz YZTNKWJMEIJLCK-VIFPVBQESA-N 0 0 184.239 0.664 10 0 ACAERN C[C@@H]1C(=O)Nc2c(ccn2C)N1C 75600207 572884863 /nfs/dbraw/zinc/88/48/63/572884863.db2.gz HLJHEBNOVCYJHL-ZCFIWIBFSA-N 0 0 179.223 0.802 10 0 ACAERN CN1CCOc2c1ccn2C 75600257 572884925 /nfs/dbraw/zinc/88/49/25/572884925.db2.gz WUUNTYPUGWLQHP-UHFFFAOYSA-N 0 0 152.197 0.854 10 0 ACAERN C[S@](=O)C[C@@H](O)c1ccccc1N 75601369 572884938 /nfs/dbraw/zinc/88/49/38/572884938.db2.gz GSXZRNCVSRWHJZ-NOZJJQNGSA-N 0 0 199.275 0.681 10 0 ACAERN CCCCS(=O)(=O)N(C)OCC 307969136 572885071 /nfs/dbraw/zinc/88/50/71/572885071.db2.gz FOZSSWSCIGXRDB-UHFFFAOYSA-N 0 0 195.284 1.000 10 0 ACAERN Nc1ccn(CCSC2COC2)n1 86194939 572885080 /nfs/dbraw/zinc/88/50/80/572885080.db2.gz NEXALGDGTOJEEZ-UHFFFAOYSA-N 0 0 199.279 0.597 10 0 ACAERN CSC[C@H](C)N[C@H]1CCOC1=O 308166467 572885167 /nfs/dbraw/zinc/88/51/67/572885167.db2.gz VAIMUWRJVGSKIW-BQBZGAKWSA-N 0 0 189.280 0.643 10 0 ACAERN C[C@@]1(O)CCN(c2nc(CO)co2)C1 235392520 572885212 /nfs/dbraw/zinc/88/52/12/572885212.db2.gz WFQJSDPPLGTUES-SECBINFHSA-N 0 0 198.222 0.128 10 0 ACAERN CNC(=S)NC[C@H](CO)C1CC1 308167352 572885222 /nfs/dbraw/zinc/88/52/22/572885222.db2.gz VGTMDNUQMJSQFR-SSDOTTSWSA-N 0 0 188.296 0.099 10 0 ACAERN COCCOC(=O)NC(C)(C)CO 308168152 572885275 /nfs/dbraw/zinc/88/52/75/572885275.db2.gz AJGDIVSXMHFSGZ-UHFFFAOYSA-N 0 0 191.227 0.130 10 0 ACAERN CCCOC(=O)N1C[C@@H](O)CO1 307969217 572885306 /nfs/dbraw/zinc/88/53/06/572885306.db2.gz VXDXWTIRFXIAFJ-ZCFIWIBFSA-N 0 0 175.184 0.141 10 0 ACAERN COC(=O)[C@@H](O)COC1CCC1 307969033 572885331 /nfs/dbraw/zinc/88/53/31/572885331.db2.gz VRKCLTVPTZPPTG-ZETCQYMHSA-N 0 0 174.196 0.089 10 0 ACAERN CC(C)[C@H](O)C/C=C(\CO)CCO 308168069 572885378 /nfs/dbraw/zinc/88/53/78/572885378.db2.gz SJVDBUCXJWANOQ-KSXVILFYSA-N 0 0 188.267 0.695 10 0 ACAERN COC(=O)CCSC1COC1 86194691 572885382 /nfs/dbraw/zinc/88/53/82/572885382.db2.gz HHQWYKDNPFVTCN-UHFFFAOYSA-N 0 0 176.237 0.682 10 0 ACAERN C[S@@](=O)CCC(=O)NC1(C)CC1 308166343 572885401 /nfs/dbraw/zinc/88/54/01/572885401.db2.gz UUIYFMBOYKZDBS-GFCCVEGCSA-N 0 0 189.280 0.424 10 0 ACAERN CCS(=O)(=O)N[C@@H]1C[C@@H]1C1CC1 308167259 572885405 /nfs/dbraw/zinc/88/54/05/572885405.db2.gz VDLCWSPCHIQMAF-HTQZYQBOSA-N 0 0 189.280 0.724 10 0 ACAERN CCOC(=O)C(=O)N[C@H]1CC[C@@H]1C 308166969 572885434 /nfs/dbraw/zinc/88/54/34/572885434.db2.gz ZUVBYNSVJZXQBS-BQBZGAKWSA-N 0 0 185.223 0.464 10 0 ACAERN Nc1cnn(CCSC2COC2)c1 86195011 572885534 /nfs/dbraw/zinc/88/55/34/572885534.db2.gz PAHFRAAYITWZER-UHFFFAOYSA-N 0 0 199.279 0.597 10 0 ACAERN COC(=O)[C@@H](C)CSC1COC1 86194647 572885544 /nfs/dbraw/zinc/88/55/44/572885544.db2.gz KKERDSMSOAYVGC-LURJTMIESA-N 0 0 190.264 0.928 10 0 ACAERN CC(=O)CC(=O)NCCCCF 307968230 572885573 /nfs/dbraw/zinc/88/55/73/572885573.db2.gz UTSDAEQIJNRSHM-UHFFFAOYSA-N 0 0 175.203 0.831 10 0 ACAERN OCCCn1cnc(C(F)F)n1 308167546 572885594 /nfs/dbraw/zinc/88/55/94/572885594.db2.gz VJESGIVORNZELZ-UHFFFAOYSA-N 0 0 177.154 0.598 10 0 ACAERN CC(=O)NCCOc1ccccn1 308167065 572885613 /nfs/dbraw/zinc/88/56/13/572885613.db2.gz YCIYXYAGIWDENI-UHFFFAOYSA-N 0 0 180.207 0.597 10 0 ACAERN Cc1nsnc1-c1n[nH]nc1C=O 75616846 572885622 /nfs/dbraw/zinc/88/56/22/572885622.db2.gz AUBMIAKJEGOESO-UHFFFAOYSA-N 0 0 195.207 0.444 10 0 ACAERN CCCOC(=O)Cc1nnco1 307969183 572885655 /nfs/dbraw/zinc/88/56/55/572885655.db2.gz FSVFLWKSRDDPOF-UHFFFAOYSA-N 0 0 170.168 0.565 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1CC[C@@H]1C 308166970 572885693 /nfs/dbraw/zinc/88/56/93/572885693.db2.gz ZUVBYNSVJZXQBS-NKWVEPMBSA-N 0 0 185.223 0.464 10 0 ACAERN CC[C@H](CO)C(=O)OCC(C)=O 307968846 572885696 /nfs/dbraw/zinc/88/56/96/572885696.db2.gz FLSSUMLIVQRNMK-SSDOTTSWSA-N 0 0 174.196 0.137 10 0 ACAERN Nc1c2c(n3c1NC(=O)C3)COCC2 75621604 572885707 /nfs/dbraw/zinc/88/57/07/572885707.db2.gz BIBRFXHHFZLSEH-UHFFFAOYSA-N 0 0 193.206 0.095 10 0 ACAERN O=Cc1n[nH]nc1-c1cscn1 75616762 572885729 /nfs/dbraw/zinc/88/57/29/572885729.db2.gz GNLQYTIKNUQSCM-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN COCCNc1nnc(CO)s1 307968341 572885747 /nfs/dbraw/zinc/88/57/47/572885747.db2.gz DYZZJNQRVXBLDS-UHFFFAOYSA-N 0 0 189.240 0.089 10 0 ACAERN Cc1ccncc1-c1n[nH]nc1C=O 75616959 572888232 /nfs/dbraw/zinc/88/82/32/572888232.db2.gz FOWSVALPPGNSIO-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CCCC(=N)NC(=O)COCC 307968598 572885764 /nfs/dbraw/zinc/88/57/64/572885764.db2.gz FEOGGPKZJYFKGG-UHFFFAOYSA-N 0 0 172.228 0.916 10 0 ACAERN CSC[C@H](C)N[C@@H]1CCOC1=O 308166468 572885788 /nfs/dbraw/zinc/88/57/88/572885788.db2.gz VAIMUWRJVGSKIW-NKWVEPMBSA-N 0 0 189.280 0.643 10 0 ACAERN [NH3+]CCNCc1occc1C(=O)[O-] 236265308 572885801 /nfs/dbraw/zinc/88/58/01/572885801.db2.gz UVJONFPXDYWEDS-UHFFFAOYSA-N 0 0 184.195 0.026 10 0 ACAERN COC(=O)[C@H](C)CSC1COC1 86194648 572885831 /nfs/dbraw/zinc/88/58/31/572885831.db2.gz KKERDSMSOAYVGC-ZCFIWIBFSA-N 0 0 190.264 0.928 10 0 ACAERN Cc1cn2c(c1N)NC(=O)C2 75621570 572885849 /nfs/dbraw/zinc/88/58/49/572885849.db2.gz NXUHKTFRKHQZNE-UHFFFAOYSA-N 0 0 151.169 0.331 10 0 ACAERN Cn1cc(N)nc1-c1cnoc1 75620626 572885864 /nfs/dbraw/zinc/88/58/64/572885864.db2.gz SRZYXJBNLSJQSB-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN CC[C@@H](CO)C(=O)OCC(C)=O 307968847 572885865 /nfs/dbraw/zinc/88/58/65/572885865.db2.gz FLSSUMLIVQRNMK-ZETCQYMHSA-N 0 0 174.196 0.137 10 0 ACAERN CON[C@@H](C)C(=O)N(C)C(C)C 307968827 572885875 /nfs/dbraw/zinc/88/58/75/572885875.db2.gz FKPDARVPBVEINM-ZETCQYMHSA-N 0 0 174.244 0.393 10 0 ACAERN Cc1cnc(-c2n[nH]nc2C=O)cn1 75617025 572885885 /nfs/dbraw/zinc/88/58/85/572885885.db2.gz UVOAWSADBSPBTD-UHFFFAOYSA-N 0 0 189.178 0.383 10 0 ACAERN CCC(=O)N[C@H](C)CC(N)=S 50390217 572885897 /nfs/dbraw/zinc/88/58/97/572885897.db2.gz JZODWCXXGYJVHN-RXMQYKEDSA-N 0 0 174.269 0.577 10 0 ACAERN O=Cc1n[nH]nc1-c1cc[nH]n1 75616596 572885899 /nfs/dbraw/zinc/88/58/99/572885899.db2.gz RVKFMKRTFBFFAH-UHFFFAOYSA-N 0 0 163.140 0.007 10 0 ACAERN COCOC(=O)c1cnoc1C 307969150 572885903 /nfs/dbraw/zinc/88/59/03/572885903.db2.gz FQKATNVNSRNKGA-UHFFFAOYSA-N 0 0 171.152 0.744 10 0 ACAERN Cc1ccnc(-c2n[nH]nc2C=O)c1 75616947 572885917 /nfs/dbraw/zinc/88/59/17/572885917.db2.gz CQALHRJEKSFQFF-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN COC[C@H](O)C(=O)N[C@H](C)C(C)C 308166866 572885925 /nfs/dbraw/zinc/88/59/25/572885925.db2.gz AGKBJGVMRILJLY-SFYZADRCSA-N 0 0 189.255 0.154 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ocnc1C 75615297 572885945 /nfs/dbraw/zinc/88/59/45/572885945.db2.gz ANTTWVADPDBMCD-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN COCc1nc(CC(N)=O)cs1 307968328 572885968 /nfs/dbraw/zinc/88/59/68/572885968.db2.gz DYGZQZSDVXPBNP-UHFFFAOYSA-N 0 0 186.236 0.317 10 0 ACAERN Cc1c(-c2n[nH]nc2C=O)cnn1C 75617156 572885970 /nfs/dbraw/zinc/88/59/70/572885970.db2.gz UMOHYBDTMGIDBW-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN C[C@@H]1NCN(C[C@@H]2CCO[C@@H]2C)C1=O 235392352 572885974 /nfs/dbraw/zinc/88/59/74/572885974.db2.gz OOJLXVQBPIKIPK-YIZRAAEISA-N 0 0 198.266 0.189 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ncsn1 75615321 572885978 /nfs/dbraw/zinc/88/59/78/572885978.db2.gz DSJPZBQFJBBLLE-UHFFFAOYSA-N 0 0 195.207 0.526 10 0 ACAERN Cc1n[nH]c(C)c1-c1n[nH]nc1C=O 75617159 572885993 /nfs/dbraw/zinc/88/59/93/572885993.db2.gz YIRUCOPHKZOQQV-UHFFFAOYSA-N 0 0 191.194 0.624 10 0 ACAERN Cc1oncc1-c1n[nH]nc1C=O 75616569 572886007 /nfs/dbraw/zinc/88/60/07/572886007.db2.gz XTVURKOVLBEFGW-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN O=Cc1n[nH]nc1-c1cccnc1 75617504 572886019 /nfs/dbraw/zinc/88/60/19/572886019.db2.gz NVMKNTYHJXOTFL-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN O=C1NNC=N[C@H]1Cc1ccccc1 196575669 572886039 /nfs/dbraw/zinc/88/60/39/572886039.db2.gz LISGPBJHNFQXDK-VIFPVBQESA-N 0 0 189.218 0.260 10 0 ACAERN N/C=C(\N)c1ccccc1 118804640 572886051 /nfs/dbraw/zinc/88/60/51/572886051.db2.gz SHYNPFJHOMPGIK-VURMDHGXSA-N 0 0 134.182 0.902 10 0 ACAERN CC(=O)CCCCONC(N)=O 307969000 572886052 /nfs/dbraw/zinc/88/60/52/572886052.db2.gz VOQJVWHRAFZCQT-UHFFFAOYSA-N 0 0 174.200 0.346 10 0 ACAERN O=Cc1n[nH]nc1-c1ncsn1 75616832 572886083 /nfs/dbraw/zinc/88/60/83/572886083.db2.gz HPHWNIVQXLHPSD-UHFFFAOYSA-N 0 0 181.180 0.136 10 0 ACAERN COC(=O)NC[C@@H](CO)C(C)C 308167504 572886097 /nfs/dbraw/zinc/88/60/97/572886097.db2.gz VJBLTNKIJKYTFV-ZETCQYMHSA-N 0 0 175.228 0.607 10 0 ACAERN C[NH2+][C@@H](C)c1cnc(COC)[nH]1 307968207 572886109 /nfs/dbraw/zinc/88/61/09/572886109.db2.gz UPOYLKYGYPHLRB-LURJTMIESA-N 0 0 169.228 0.837 10 0 ACAERN CO[C@H](C)C(=O)OCCCCO 307969177 572886129 /nfs/dbraw/zinc/88/61/29/572886129.db2.gz FSJXFLRAHXVZDP-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)no1 75616592 572886142 /nfs/dbraw/zinc/88/61/42/572886142.db2.gz XYIXTLPJPDYTEV-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN COC1CN(C(=O)/C=C\SC)C1 307968799 572886151 /nfs/dbraw/zinc/88/61/51/572886151.db2.gz FIZLRCIIKSVLFO-ARJAWSKDSA-N 0 0 187.264 0.720 10 0 ACAERN Cn1cc(N)nc1-c1ncco1 75620657 572886157 /nfs/dbraw/zinc/88/61/57/572886157.db2.gz YGBGUDWIQCIYQI-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN O=C(C[C@H]1CCOC1)OC1COC1 308168297 572886170 /nfs/dbraw/zinc/88/61/70/572886170.db2.gz ALQAXSILENJLDL-SSDOTTSWSA-N 0 0 186.207 0.355 10 0 ACAERN COCCO[C@@H](C)C(=O)N(C)C 307969171 572886175 /nfs/dbraw/zinc/88/61/75/572886175.db2.gz FRQJBEAKRWQWFW-ZETCQYMHSA-N 0 0 175.228 0.126 10 0 ACAERN CC(=O)c1n[nH]nc1-c1c[nH]cn1 75615159 572886212 /nfs/dbraw/zinc/88/62/12/572886212.db2.gz GZALFDOOABORLT-UHFFFAOYSA-N 0 0 177.167 0.397 10 0 ACAERN O=Cc1n[nH]nc1-c1cc[nH]c1 75616975 572886253 /nfs/dbraw/zinc/88/62/53/572886253.db2.gz YZKYZMQEXFSVGH-UHFFFAOYSA-N 0 0 162.152 0.612 10 0 ACAERN CCc1c(N)c2n(c1C)CC(=O)N2 75621591 572886282 /nfs/dbraw/zinc/88/62/82/572886282.db2.gz TXYKAVPNLUALEF-UHFFFAOYSA-N 0 0 179.223 0.893 10 0 ACAERN CC(C)[C@@H](O)C/C=C(\CO)CCO 308168068 572886301 /nfs/dbraw/zinc/88/63/01/572886301.db2.gz SJVDBUCXJWANOQ-BNFOFFDWSA-N 0 0 188.267 0.695 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)c[nH]1 75616980 572886323 /nfs/dbraw/zinc/88/63/23/572886323.db2.gz NNAPPSRAJJEVOA-UHFFFAOYSA-N 0 0 176.179 0.921 10 0 ACAERN CC(=O)COC(=O)c1cocn1 307969070 572886332 /nfs/dbraw/zinc/88/63/32/572886332.db2.gz VURRPQWECQTLAL-UHFFFAOYSA-N 0 0 169.136 0.420 10 0 ACAERN Cn1cc(N)nc1-c1cc[nH]n1 75620672 572886339 /nfs/dbraw/zinc/88/63/39/572886339.db2.gz HPDNNWRSCVJRPR-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN CCCOC(=O)NCCC(N)=S 307968748 572886341 /nfs/dbraw/zinc/88/63/41/572886341.db2.gz VLNTZOFVWLVXGR-UHFFFAOYSA-N 0 0 190.268 0.799 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cnn(C)c1 75615083 572886345 /nfs/dbraw/zinc/88/63/45/572886345.db2.gz VUTQNIFDSCVLDU-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN Cc1ncc(-c2n[nH]nc2C=O)o1 75616799 572886359 /nfs/dbraw/zinc/88/63/59/572886359.db2.gz HALUBQNXEKSUDY-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN CONC(=O)N(C)CCC1CC1 307968583 572886363 /nfs/dbraw/zinc/88/63/63/572886363.db2.gz FCXDACAIFSFRQQ-UHFFFAOYSA-N 0 0 172.228 0.989 10 0 ACAERN CC1(C)C[C@H]2ON1CCC2=O 196575418 572886365 /nfs/dbraw/zinc/88/63/65/572886365.db2.gz SLVUUTXRHWVXPD-SSDOTTSWSA-N 0 0 155.197 0.744 10 0 ACAERN Nc1c2c(n3c1NC(=O)C3)CCC2 75621577 572886380 /nfs/dbraw/zinc/88/63/80/572886380.db2.gz BGUHDTGOGJQLLO-UHFFFAOYSA-N 0 0 177.207 0.511 10 0 ACAERN CC(=O)OCCCO[C@H]1CCOC1 308167030 572886388 /nfs/dbraw/zinc/88/63/88/572886388.db2.gz YASQEPCYAIIUON-VIFPVBQESA-N 0 0 188.223 0.745 10 0 ACAERN CO[C@@H](C)C(=O)OCCCCO 307969178 572886397 /nfs/dbraw/zinc/88/63/97/572886397.db2.gz FSJXFLRAHXVZDP-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN [NH3+]CCNCc1ccoc1C(=O)[O-] 236264704 572886429 /nfs/dbraw/zinc/88/64/29/572886429.db2.gz IBTUEBRIWRGUOJ-UHFFFAOYSA-N 0 0 184.195 0.026 10 0 ACAERN CSCCCC(=O)NOCCO 308166431 572886454 /nfs/dbraw/zinc/88/64/54/572886454.db2.gz UWWWOVUCIVSZFG-UHFFFAOYSA-N 0 0 193.268 0.170 10 0 ACAERN O=C1NNC=N[C@@H]1Cc1ccccc1 196575656 572886469 /nfs/dbraw/zinc/88/64/69/572886469.db2.gz LISGPBJHNFQXDK-SECBINFHSA-N 0 0 189.218 0.260 10 0 ACAERN C[C@@H]1NCN(C[C@H]2CCO[C@@H]2C)C1=O 235392459 572886480 /nfs/dbraw/zinc/88/64/80/572886480.db2.gz OOJLXVQBPIKIPK-DJLDLDEBSA-N 0 0 198.266 0.189 10 0 ACAERN CC(=O)c1n[nH]nc1-c1nc[nH]c1C 75615194 572886491 /nfs/dbraw/zinc/88/64/91/572886491.db2.gz VPQLCNIAADDGQH-UHFFFAOYSA-N 0 0 191.194 0.706 10 0 ACAERN CC[C@@H](C)ONC(=O)c1cn[nH]n1 308167507 572886534 /nfs/dbraw/zinc/88/65/34/572886534.db2.gz AGVRSQZHWSEPFF-RXMQYKEDSA-N 0 0 184.199 0.265 10 0 ACAERN CCOC[C@H](NN)c1ccc[nH]1 307968694 572886511 /nfs/dbraw/zinc/88/65/11/572886511.db2.gz VHFILRYKXZCDEB-QMMMGPOBSA-N 0 0 169.228 0.556 10 0 ACAERN CC/C=C\C(=O)NCCCC(N)=O 308167613 572886519 /nfs/dbraw/zinc/88/65/19/572886519.db2.gz AIVSMESJLWKAJK-UTCJRWHESA-N 0 0 184.239 0.334 10 0 ACAERN COC(=O)NC[C@H](CO)C(C)C 308167501 572886527 /nfs/dbraw/zinc/88/65/27/572886527.db2.gz VJBLTNKIJKYTFV-SSDOTTSWSA-N 0 0 175.228 0.607 10 0 ACAERN O=C1C[C@@H]2CC[C@H](C1)C(=O)O2 196571480 572886554 /nfs/dbraw/zinc/88/65/54/572886554.db2.gz ICAVGIYDPVRDBF-VDTYLAMSSA-N 0 0 154.165 0.671 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)n(C)c1 75616987 572886580 /nfs/dbraw/zinc/88/65/80/572886580.db2.gz BTPICFPCMAKIMC-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Cc1cc(-c2nc(N)cn2C)n[nH]1 75620680 572886584 /nfs/dbraw/zinc/88/65/84/572886584.db2.gz JUPRJTLMBICBCJ-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN CSC[C@@H](C)N[C@H]1CCOC1=O 308166470 572886591 /nfs/dbraw/zinc/88/65/91/572886591.db2.gz VAIMUWRJVGSKIW-RQJHMYQMSA-N 0 0 189.280 0.643 10 0 ACAERN O=Cc1n[nH]nc1-c1ccon1 75616578 572886596 /nfs/dbraw/zinc/88/65/96/572886596.db2.gz BVNXWGQVTWWARE-UHFFFAOYSA-N 0 0 164.124 0.272 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cocn1 75615279 572886614 /nfs/dbraw/zinc/88/66/14/572886614.db2.gz AHTZWKUBQVYBKR-UHFFFAOYSA-N 0 0 178.151 0.662 10 0 ACAERN C/C=C\[C@H](O)[C@@H](O)C(=O)OC(C)C 308166611 572886628 /nfs/dbraw/zinc/88/66/28/572886628.db2.gz RLWATXNGIWQPFA-GBSWACPJSA-N 0 0 188.223 0.236 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ncco1 75615272 572886631 /nfs/dbraw/zinc/88/66/31/572886631.db2.gz DWETZGSIDIULOP-UHFFFAOYSA-N 0 0 178.151 0.662 10 0 ACAERN O=Cc1n[nH]nc1-c1cocn1 75616788 572886658 /nfs/dbraw/zinc/88/66/58/572886658.db2.gz OECYYAUKDVIUFB-UHFFFAOYSA-N 0 0 164.124 0.272 10 0 ACAERN Cc1nsc(-c2n[nH]nc2C=O)n1 75616842 572886678 /nfs/dbraw/zinc/88/66/78/572886678.db2.gz YNPTYPAINWJCGU-UHFFFAOYSA-N 0 0 195.207 0.444 10 0 ACAERN Cc1cnc2nc(N)nc(N)c2c1C 196576318 572886680 /nfs/dbraw/zinc/88/66/80/572886680.db2.gz XTNUNHREXKTMGH-UHFFFAOYSA-N 0 0 189.222 0.806 10 0 ACAERN CCCCN(C=O)C=O 196575355 572886686 /nfs/dbraw/zinc/88/66/86/572886686.db2.gz BHNIRWBQJGHKEE-UHFFFAOYSA-N 0 0 129.159 0.401 10 0 ACAERN O=Cc1n[nH]nc1-c1cnco1 75616784 572886724 /nfs/dbraw/zinc/88/67/24/572886724.db2.gz FBVGYPJPANKIQQ-UHFFFAOYSA-N 0 0 164.124 0.272 10 0 ACAERN Cc1nocc1-c1n[nH]nc1C=O 75616572 572886763 /nfs/dbraw/zinc/88/67/63/572886763.db2.gz KQRSHWZJTBPKFZ-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN CC(=O)c1n[nH]nc1-c1conc1C 75615054 572886832 /nfs/dbraw/zinc/88/68/32/572886832.db2.gz ANCMPMKYMKFVBN-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ccnn1C 75615089 572886852 /nfs/dbraw/zinc/88/68/52/572886852.db2.gz BRCGESRKZDWVIO-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ncc(C)o1 75615284 572886859 /nfs/dbraw/zinc/88/68/59/572886859.db2.gz XHBWPNPBZATERL-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN Cc1nccc(-c2n[nH]nc2C=O)n1 75617051 572886884 /nfs/dbraw/zinc/88/68/84/572886884.db2.gz LSWBJZLRRKKWLB-UHFFFAOYSA-N 0 0 189.178 0.383 10 0 ACAERN O=C1C[C@@H]2CC[C@H](C1)OC2=O 196571487 572886922 /nfs/dbraw/zinc/88/69/22/572886922.db2.gz ICAVGIYDPVRDBF-CAHLUQPWSA-N 0 0 154.165 0.671 10 0 ACAERN CC(=O)OCCCO[C@@H]1CCOC1 308167029 572886963 /nfs/dbraw/zinc/88/69/63/572886963.db2.gz YASQEPCYAIIUON-SECBINFHSA-N 0 0 188.223 0.745 10 0 ACAERN Cc1conc1-c1nc(N)cn1C 75620617 572886965 /nfs/dbraw/zinc/88/69/65/572886965.db2.gz MHPXECDVMUXABX-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1nc(-c2n[nH]nc2C=O)ns1 75616844 572886968 /nfs/dbraw/zinc/88/69/68/572886968.db2.gz DHRQNDPGZCPQMP-UHFFFAOYSA-N 0 0 195.207 0.444 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)N1C[C@@H](O)CC1=O 235392580 572886972 /nfs/dbraw/zinc/88/69/72/572886972.db2.gz XWFFDGBWWSGDKK-OYNCUSHFSA-N 0 0 199.250 0.147 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cnccn1 75615498 572887005 /nfs/dbraw/zinc/88/70/05/572887005.db2.gz HVXUVCUXIOIPFG-UHFFFAOYSA-N 0 0 189.178 0.464 10 0 ACAERN Cn1cc(N)nc1Cc1ccccn1 75620377 572887017 /nfs/dbraw/zinc/88/70/17/572887017.db2.gz ODCXUPLLEBTTTF-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN O=Cc1n[nH]nc1-c1ccsn1 75616851 572887038 /nfs/dbraw/zinc/88/70/38/572887038.db2.gz QFVKPTXLCLVOFV-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN Cc1ncoc1-c1nc(N)cn1C 75620712 572887049 /nfs/dbraw/zinc/88/70/49/572887049.db2.gz CWTHEXZMWSDAKA-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1nn(C)cc1-c1nc(N)cn1C 75620639 572887100 /nfs/dbraw/zinc/88/71/00/572887100.db2.gz FIRZEDIGVWLBNF-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN Cc1cnc(-c2n[nH]nc2C=O)o1 75616791 572887102 /nfs/dbraw/zinc/88/71/02/572887102.db2.gz OVNVCIYDDOZIKS-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN Cc1cc(-c2nc(N)cn2C)nn1C 75620685 572887082 /nfs/dbraw/zinc/88/70/82/572887082.db2.gz SQJGNUWQNIQUEE-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN O=Cc1n[nH]nc1-c1ccc[nH]1 75616972 572887084 /nfs/dbraw/zinc/88/70/84/572887084.db2.gz CTAYDMOALNHBPO-UHFFFAOYSA-N 0 0 162.152 0.612 10 0 ACAERN CC/C=C/C(=O)NCCCC(N)=O 308167617 572887105 /nfs/dbraw/zinc/88/71/05/572887105.db2.gz AIVSMESJLWKAJK-ZZXKWVIFSA-N 0 0 184.239 0.334 10 0 ACAERN O=Cc1n[nH]nc1-c1ccncn1 75617049 572887086 /nfs/dbraw/zinc/88/70/86/572887086.db2.gz FDGUGNUJWMYIKL-UHFFFAOYSA-N 0 0 175.151 0.074 10 0 ACAERN CC(=O)c1n[nH]nc1-c1c[nH]nc1C 75615618 572887143 /nfs/dbraw/zinc/88/71/43/572887143.db2.gz IRDCAWSQMHPENW-UHFFFAOYSA-N 0 0 191.194 0.706 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cnoc1C 75615051 572887157 /nfs/dbraw/zinc/88/71/57/572887157.db2.gz KSJMDYMSQMGFTR-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN CC(C)(C)[C@H](CO)C(=O)OCCO 308167936 572887173 /nfs/dbraw/zinc/88/71/73/572887173.db2.gz YHEHNWUAMRKHID-SSDOTTSWSA-N 0 0 190.239 0.177 10 0 ACAERN Cc1nnsc1-c1nc(N)cn1C 75620585 572887174 /nfs/dbraw/zinc/88/71/74/572887174.db2.gz PDUFTKZCYAZFFR-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN CNC(=S)NC[C@@H](CO)C1CC1 308167355 572887178 /nfs/dbraw/zinc/88/71/78/572887178.db2.gz VGTMDNUQMJSQFR-ZETCQYMHSA-N 0 0 188.296 0.099 10 0 ACAERN Nc1c2c(n3c1NC(=O)C3)CCCC2 75621573 572887187 /nfs/dbraw/zinc/88/71/87/572887187.db2.gz NLNLKAGGNDAOGW-UHFFFAOYSA-N 0 0 191.234 0.901 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cn[nH]c1 75615076 572887190 /nfs/dbraw/zinc/88/71/90/572887190.db2.gz CNXSHBGZHNBCCG-UHFFFAOYSA-N 0 0 177.167 0.397 10 0 ACAERN Cc1cn(C)nc1-c1nc(N)cn1C 75620678 572887197 /nfs/dbraw/zinc/88/71/97/572887197.db2.gz PIYHZGAHFZCAEL-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN Cc1nc(-c2n[nH]nc2C=O)co1 75616809 572887212 /nfs/dbraw/zinc/88/72/12/572887212.db2.gz GQPCKNCVXLCRHO-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1CC[C@H]1C 308166971 572887213 /nfs/dbraw/zinc/88/72/13/572887213.db2.gz ZUVBYNSVJZXQBS-RNFRBKRXSA-N 0 0 185.223 0.464 10 0 ACAERN CSC[C@@H](C)N[C@@H]1CCOC1=O 308166469 572887217 /nfs/dbraw/zinc/88/72/17/572887217.db2.gz VAIMUWRJVGSKIW-RNFRBKRXSA-N 0 0 189.280 0.643 10 0 ACAERN Cn1nccc1-c1n[nH]nc1C=O 75616612 572887228 /nfs/dbraw/zinc/88/72/28/572887228.db2.gz RMSPTPPJJFWZQW-UHFFFAOYSA-N 0 0 177.167 0.018 10 0 ACAERN CCOC(=O)C(=O)N[C@H]1CC[C@H]1C 308166972 572887276 /nfs/dbraw/zinc/88/72/76/572887276.db2.gz ZUVBYNSVJZXQBS-RQJHMYQMSA-N 0 0 185.223 0.464 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)cn1C 75616992 572887278 /nfs/dbraw/zinc/88/72/78/572887278.db2.gz XORUEAKZMZTIJW-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN O=Cc1n[nH]nc1-c1c[nH]cn1 75616694 572887286 /nfs/dbraw/zinc/88/72/86/572887286.db2.gz VREZYLGEQLECQU-UHFFFAOYSA-N 0 0 163.140 0.007 10 0 ACAERN COC(=O)COC(=O)C[C@H](C)OC 308166842 572887301 /nfs/dbraw/zinc/88/73/01/572887301.db2.gz AFGARFKDHQGYKS-LURJTMIESA-N 0 0 190.195 0.128 10 0 ACAERN Cc1coc(-c2nc(N)cn2C)n1 75620660 572887310 /nfs/dbraw/zinc/88/73/10/572887310.db2.gz HHYDNZUDSNUNQO-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cc[nH]n1 75615074 572887320 /nfs/dbraw/zinc/88/73/20/572887320.db2.gz FTLDWBVQWYVBJA-UHFFFAOYSA-N 0 0 177.167 0.397 10 0 ACAERN O=Cc1n[nH]nc1-c1cncs1 75616758 572887337 /nfs/dbraw/zinc/88/73/37/572887337.db2.gz CMVFOZCXZWKJPP-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)on1 75616584 572887361 /nfs/dbraw/zinc/88/73/61/572887361.db2.gz DYISAZXXTLAYPC-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN Cn1cc(N)nc1-c1cn[nH]c1 75620633 572887376 /nfs/dbraw/zinc/88/73/76/572887376.db2.gz VETLGJPKWQVCIA-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN CCc1nnnn1C[C@H](F)CC 307969570 572887432 /nfs/dbraw/zinc/88/74/32/572887432.db2.gz GBELSIHYQRUDGU-ZCFIWIBFSA-N 0 0 172.207 0.984 10 0 ACAERN C/C=C/[C@H](O)[C@@H](O)C(=O)OC(C)C 308166612 572887495 /nfs/dbraw/zinc/88/74/95/572887495.db2.gz RLWATXNGIWQPFA-ODAVYXMRSA-N 0 0 188.223 0.236 10 0 ACAERN CC(=O)c1n[nH]nc1-c1nccn1C 75615174 572887512 /nfs/dbraw/zinc/88/75/12/572887512.db2.gz CQYPJQVXYSSNLA-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN COC[C@@H](O)C(=O)N[C@@H](C)C(C)C 308166865 572887526 /nfs/dbraw/zinc/88/75/26/572887526.db2.gz AGKBJGVMRILJLY-JGVFFNPUSA-N 0 0 189.255 0.154 10 0 ACAERN CCONCc1nc(CC)no1 308167496 572887542 /nfs/dbraw/zinc/88/75/42/572887542.db2.gz VJAYNLDUIWWZPU-UHFFFAOYSA-N 0 0 171.200 0.673 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)n(C)n1 75617120 572887543 /nfs/dbraw/zinc/88/75/43/572887543.db2.gz JPYXSPDQXLGQBY-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN Cc1ncc(-c2nc(N)cn2C)o1 75620703 572887555 /nfs/dbraw/zinc/88/75/55/572887555.db2.gz AEAUHZGGFFLJJL-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN CCON(C)C(=O)CCC(C)=O 308167245 572887571 /nfs/dbraw/zinc/88/75/71/572887571.db2.gz VCXNRLWCWBCDJC-UHFFFAOYSA-N 0 0 173.212 0.766 10 0 ACAERN Cn1cc(N)nc1-c1cnco1 75620708 572887671 /nfs/dbraw/zinc/88/76/71/572887671.db2.gz UHFALOOBGRHPBL-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN CC(=O)c1n[nH]nc1-c1noc(C)n1 75615313 572887705 /nfs/dbraw/zinc/88/77/05/572887705.db2.gz JWAGSRUAQHGQHS-UHFFFAOYSA-N 0 0 193.166 0.366 10 0 ACAERN CSCCOC(=O)c1cc[nH]n1 308166457 572887709 /nfs/dbraw/zinc/88/77/09/572887709.db2.gz UZEKNCYGDIHJTM-UHFFFAOYSA-N 0 0 186.236 0.930 10 0 ACAERN Cc1cn(C)nc1-c1n[nH]nc1C=O 75617143 572887721 /nfs/dbraw/zinc/88/77/21/572887721.db2.gz YNWSFMPGCUSCQV-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN Cc1coc(-c2n[nH]nc2C=O)n1 75616793 572887743 /nfs/dbraw/zinc/88/77/43/572887743.db2.gz HPVDCFFFXHPQOB-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN CC[C@@H](C)ONC(=O)N[C@@H](C)CO 308167506 572887747 /nfs/dbraw/zinc/88/77/47/572887747.db2.gz AGPPPFJCVLCKCU-NKWVEPMBSA-N 0 0 190.243 0.397 10 0 ACAERN Cc1c(N)c2n(c1C)CC(=O)N2 75621634 572887757 /nfs/dbraw/zinc/88/77/57/572887757.db2.gz MGPKLNOSLVQXDQ-UHFFFAOYSA-N 0 0 165.196 0.639 10 0 ACAERN Cn1cc(N)nc1Cc1ccncc1 75620381 572887778 /nfs/dbraw/zinc/88/77/78/572887778.db2.gz TUNIGDWLWBJTDG-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN CCSCCC(=O)N1CC(O)C1 307977879 572887790 /nfs/dbraw/zinc/88/77/90/572887790.db2.gz MOKOXNYDYDNBJS-UHFFFAOYSA-N 0 0 189.280 0.333 10 0 ACAERN CC(C)CNC(=O)CN1CCCO1 308167847 572887793 /nfs/dbraw/zinc/88/77/93/572887793.db2.gz AMDQWWBYKNGRGD-UHFFFAOYSA-N 0 0 186.255 0.396 10 0 ACAERN CCC[C@H]1C[C@]1([NH3+])CS(C)(=O)=O 86204760 572887795 /nfs/dbraw/zinc/88/77/95/572887795.db2.gz FJBODOWHAQBREW-YUMQZZPRSA-N 0 0 191.296 0.549 10 0 ACAERN CN(CCO)C(=O)/C=C\C1CC1 307969444 572887800 /nfs/dbraw/zinc/88/78/00/572887800.db2.gz FVDAXFDXUZSOAJ-PLNGDYQASA-N 0 0 169.224 0.403 10 0 ACAERN Cc1n[nH]cc1-c1nc(N)cn1C 75620637 572887817 /nfs/dbraw/zinc/88/78/17/572887817.db2.gz QXOMGUOMLXHKME-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN O=Cc1n[nH]nc1-c1cn[nH]c1 75616600 572887844 /nfs/dbraw/zinc/88/78/44/572887844.db2.gz SJZOCUSAKSNLPU-UHFFFAOYSA-N 0 0 163.140 0.007 10 0 ACAERN COCCNC(=O)C1(F)CCC1 307977875 572887859 /nfs/dbraw/zinc/88/78/59/572887859.db2.gz MOINYHCMZQRMBV-UHFFFAOYSA-N 0 0 175.203 0.641 10 0 ACAERN CC1(C)OCC(/C=C\CO)CO1 307977978 572887874 /nfs/dbraw/zinc/88/78/74/572887874.db2.gz KEIPJTCRVHMVJM-ARJAWSKDSA-N 0 0 172.224 0.934 10 0 ACAERN CCC[C@@H]1C[C@@]1(O)CS(C)(=O)=O 86202819 572887985 /nfs/dbraw/zinc/88/79/85/572887985.db2.gz IZUXZHQAELBEMU-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ccn(C)n1 75615081 572887890 /nfs/dbraw/zinc/88/78/90/572887890.db2.gz FNPJPZXNSWCEAL-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN Cn1ccc(-c2n[nH]nc2C=O)n1 75616605 572887901 /nfs/dbraw/zinc/88/79/01/572887901.db2.gz BWLZDJGKVWYESK-UHFFFAOYSA-N 0 0 177.167 0.018 10 0 ACAERN Cn1cnc(-c2n[nH]nc2C=O)c1 75616705 572887917 /nfs/dbraw/zinc/88/79/17/572887917.db2.gz OSHUUFHXRDQCNV-UHFFFAOYSA-N 0 0 177.167 0.018 10 0 ACAERN CC(C)=C(F)C(=O)OCC(N)=O 307970192 572887918 /nfs/dbraw/zinc/88/79/18/572887918.db2.gz WQESRMZJNNIFAY-UHFFFAOYSA-N 0 0 175.159 0.278 10 0 ACAERN COC/C=C\C(=O)NCC1CC1 307969571 572887926 /nfs/dbraw/zinc/88/79/26/572887926.db2.gz GBNBHHPHZIEAKX-IHWYPQMZSA-N 0 0 169.224 0.715 10 0 ACAERN Cc1ocnc1-c1n[nH]nc1C=O 75616804 572887927 /nfs/dbraw/zinc/88/79/27/572887927.db2.gz VOCUFSSCSBCVFL-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cnoc1 75615058 572887939 /nfs/dbraw/zinc/88/79/39/572887939.db2.gz CGAKUCREVCUJQQ-UHFFFAOYSA-N 0 0 178.151 0.662 10 0 ACAERN Cc1[nH]nc(-c2n[nH]nc2C=O)c1C 75617134 572887953 /nfs/dbraw/zinc/88/79/53/572887953.db2.gz OFAXQSQETPOOAI-UHFFFAOYSA-N 0 0 191.194 0.624 10 0 ACAERN CCOC[C@@H](O)CSC1COC1 86195440 572887961 /nfs/dbraw/zinc/88/79/61/572887961.db2.gz HJTDMFFGICHSPR-SSDOTTSWSA-N 0 0 192.280 0.516 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)n[nH]1 75617124 572887962 /nfs/dbraw/zinc/88/79/62/572887962.db2.gz NCIYJVJVMLHZMC-UHFFFAOYSA-N 0 0 177.167 0.316 10 0 ACAERN Cc1[nH]cnc1-c1n[nH]nc1C=O 75616723 572887980 /nfs/dbraw/zinc/88/79/80/572887980.db2.gz CRUBHFGUAXUWMN-UHFFFAOYSA-N 0 0 177.167 0.316 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ncoc1C 75615302 572887987 /nfs/dbraw/zinc/88/79/87/572887987.db2.gz KCVCCEPVJLCWHP-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN Cc1nc(-c2n[nH]nc2C=O)oc1C 75616797 572887998 /nfs/dbraw/zinc/88/79/98/572887998.db2.gz QMGFWZVBDYGEHY-UHFFFAOYSA-N 0 0 192.178 0.889 10 0 ACAERN Cc1nc(-c2n[nH]nc2C=O)c(C)[nH]1 75616726 572888023 /nfs/dbraw/zinc/88/80/23/572888023.db2.gz XBAMVJQODSSPDO-UHFFFAOYSA-N 0 0 191.194 0.624 10 0 ACAERN C[NH+](C)CCCc1n[nH]cc1C(=O)[O-] 75619918 572888036 /nfs/dbraw/zinc/88/80/36/572888036.db2.gz KAARHAAKSKYBGH-UHFFFAOYSA-N 0 0 197.238 0.602 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cn(C)cn1 75615169 572888073 /nfs/dbraw/zinc/88/80/73/572888073.db2.gz RAEDWLIDYIGLDX-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN CCOC[C@H](O)CSC1COC1 86195439 572888077 /nfs/dbraw/zinc/88/80/77/572888077.db2.gz HJTDMFFGICHSPR-ZETCQYMHSA-N 0 0 192.280 0.516 10 0 ACAERN CON(C)C/C=C\CN(C)OC 307970396 572888084 /nfs/dbraw/zinc/88/80/84/572888084.db2.gz GRMVMMKOHQMCCH-WAYWQWQTSA-N 0 0 174.244 0.529 10 0 ACAERN CC(=O)c1n[nH]nc1-c1nnc(C)o1 75615315 572888170 /nfs/dbraw/zinc/88/81/70/572888170.db2.gz NIGJEISTDWMCHC-UHFFFAOYSA-N 0 0 193.166 0.366 10 0 ACAERN CSCCCC(=O)OCC(N)=O 308169769 572888179 /nfs/dbraw/zinc/88/81/79/572888179.db2.gz WDIWULOHWCWIHG-UHFFFAOYSA-N 0 0 191.252 0.158 10 0 ACAERN COC(=O)COC(=O)CCSC 307970373 572888214 /nfs/dbraw/zinc/88/82/14/572888214.db2.gz GPWADHGJRRVUIY-UHFFFAOYSA-N 0 0 192.236 0.456 10 0 ACAERN COC[C@H](O)CSC1COC1 86195415 572888237 /nfs/dbraw/zinc/88/82/37/572888237.db2.gz JWZUIMVXULLIEY-LURJTMIESA-N 0 0 178.253 0.126 10 0 ACAERN CCN(C)C(=O)COC(=O)C1CC1 308168311 572888271 /nfs/dbraw/zinc/88/82/71/572888271.db2.gz AMBKUTRJOPVSSH-UHFFFAOYSA-N 0 0 185.223 0.418 10 0 ACAERN CC(=O)COC(=O)[C@@H]1[C@@H]2CCO[C@@H]21 308168526 572888288 /nfs/dbraw/zinc/88/82/88/572888288.db2.gz YMBGLPAJPYOYEH-RNJXMRFFSA-N 0 0 184.191 0.154 10 0 ACAERN CC(=O)c1n[nH]nc1-c1c[nH]c(C)n1 75615188 572888289 /nfs/dbraw/zinc/88/82/89/572888289.db2.gz AORWGJYTHXWTTB-UHFFFAOYSA-N 0 0 191.194 0.706 10 0 ACAERN COCCc1noc(COC)n1 307970342 572888297 /nfs/dbraw/zinc/88/82/97/572888297.db2.gz GOBLTBSTNUMFDM-UHFFFAOYSA-N 0 0 172.184 0.405 10 0 ACAERN CCCCCN1C(=O)COCC1=O 308170512 572888301 /nfs/dbraw/zinc/88/83/01/572888301.db2.gz BEUIRKXJDHXMKR-UHFFFAOYSA-N 0 0 185.223 0.562 10 0 ACAERN CC[NH2+][C@H](CC)c1cn(C)nn1 307969813 572888312 /nfs/dbraw/zinc/88/83/12/572888312.db2.gz WITIHBHYZDQEQZ-SSDOTTSWSA-N 0 0 168.244 0.876 10 0 ACAERN Cn1cc(N)nc1-c1ccon1 75620615 572888994 /nfs/dbraw/zinc/88/89/94/572888994.db2.gz KRIPKPUGYIAUOV-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN Cc1ccc(-c2n[nH]nc2C=O)cn1 75616952 572888322 /nfs/dbraw/zinc/88/83/22/572888322.db2.gz NEDWAAZVBFOIJU-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN Nc1c(C2CC2)cn2c1NC(=O)C2 75621626 572888337 /nfs/dbraw/zinc/88/83/37/572888337.db2.gz IYPLAPCUXFVJDN-UHFFFAOYSA-N 0 0 177.207 0.900 10 0 ACAERN Cc1ccn(C)c1-c1n[nH]nc1C=O 75616986 572888340 /nfs/dbraw/zinc/88/83/40/572888340.db2.gz FNQXICVPABHVLN-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN CCCC(=O)NC[C@@H]1CNC(=O)O1 308170544 572888404 /nfs/dbraw/zinc/88/84/04/572888404.db2.gz BFXQRDBTKNMLHH-ZCFIWIBFSA-N 0 0 186.211 0.011 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cc(C)no1 75615065 572888430 /nfs/dbraw/zinc/88/84/30/572888430.db2.gz QHAMHEYQNOTURD-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN CCOc1nnc(CNOC)s1 308168409 572888432 /nfs/dbraw/zinc/88/84/32/572888432.db2.gz VLVOHPQYQDOMBM-UHFFFAOYSA-N 0 0 189.240 0.588 10 0 ACAERN CC(C)[C@@H]([NH3+])[P@@](C)(=O)[O-] 196579770 572888443 /nfs/dbraw/zinc/88/84/43/572888443.db2.gz VVYCLSWVDRCRGR-YFKPBYRVSA-N 0 0 151.146 0.827 10 0 ACAERN Cc1nc(-c2n[nH]nc2C=O)c[nH]1 75616720 572888468 /nfs/dbraw/zinc/88/84/68/572888468.db2.gz VBJUGIRIFSXQAA-UHFFFAOYSA-N 0 0 177.167 0.316 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cncn1C 75615165 572888498 /nfs/dbraw/zinc/88/84/98/572888498.db2.gz FFWJJFXMNHUQKZ-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN CCC[C@@H]1C[C@@]1([NH3+])CS(C)(=O)=O 86204762 572888507 /nfs/dbraw/zinc/88/85/07/572888507.db2.gz FJBODOWHAQBREW-HTQZYQBOSA-N 0 0 191.296 0.549 10 0 ACAERN Cc1nc(C)c(-c2n[nH]nc2C=O)o1 75616803 572888518 /nfs/dbraw/zinc/88/85/18/572888518.db2.gz FMJXVSNJNOPVMI-UHFFFAOYSA-N 0 0 192.178 0.889 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ncns1 75615324 572888540 /nfs/dbraw/zinc/88/85/40/572888540.db2.gz ZKYBJYLJLKHGKM-UHFFFAOYSA-N 0 0 195.207 0.526 10 0 ACAERN CCCNC(=O)N(C)C1CC(O)C1 308169889 572888555 /nfs/dbraw/zinc/88/85/55/572888555.db2.gz AZCMYKUARXRFIN-UHFFFAOYSA-N 0 0 186.255 0.561 10 0 ACAERN COC(=O)[C@H](CF)NC1CCC1 307969878 572888563 /nfs/dbraw/zinc/88/85/63/572888563.db2.gz GEUJJINNTUKRML-ZETCQYMHSA-N 0 0 175.203 0.640 10 0 ACAERN O=C(C[C@@H]1CCOC1)OC1COC1 308168299 572888591 /nfs/dbraw/zinc/88/85/91/572888591.db2.gz ALQAXSILENJLDL-ZETCQYMHSA-N 0 0 186.207 0.355 10 0 ACAERN CONCCn1c(C)csc1=O 307969578 572888610 /nfs/dbraw/zinc/88/86/10/572888610.db2.gz GBRZWMJUYQZHAK-UHFFFAOYSA-N 0 0 188.252 0.369 10 0 ACAERN Cc1cccc(-c2n[nH]nc2C=O)n1 75616940 572888623 /nfs/dbraw/zinc/88/86/23/572888623.db2.gz NMALOOLXJUGPML-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN Cc1ccc(CC(N)=S=O)cc1 196580264 572888689 /nfs/dbraw/zinc/88/86/89/572888689.db2.gz YTYYYOFSBOZYLI-UHFFFAOYSA-N 0 0 181.260 0.839 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ccon1 75615062 572888693 /nfs/dbraw/zinc/88/86/93/572888693.db2.gz QDYPWXBFFROQMZ-UHFFFAOYSA-N 0 0 178.151 0.662 10 0 ACAERN COC[C@@H](O)CSC1COC1 86195416 572888712 /nfs/dbraw/zinc/88/87/12/572888712.db2.gz JWZUIMVXULLIEY-ZCFIWIBFSA-N 0 0 178.253 0.126 10 0 ACAERN CCC[C@H]1C[C@@H]1C(=O)NC[C@@H](C)O 308169443 572888717 /nfs/dbraw/zinc/88/87/17/572888717.db2.gz AWJNRLNRACFNJV-VGMNWLOBSA-N 0 0 185.267 0.920 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cc(C)on1 75615070 572888732 /nfs/dbraw/zinc/88/87/32/572888732.db2.gz VKOOWMOEOUYUPY-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN CCC[C@@H]1C[C@]1(O)CS(C)(=O)=O 86202816 572888759 /nfs/dbraw/zinc/88/87/59/572888759.db2.gz IZUXZHQAELBEMU-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN CCC[C@H]1C[C@@]1([NH3+])CS(C)(=O)=O 86204763 572888764 /nfs/dbraw/zinc/88/87/64/572888764.db2.gz FJBODOWHAQBREW-JGVFFNPUSA-N 0 0 191.296 0.549 10 0 ACAERN Cn1cc(-c2nc(N)cn2C)cn1 75620634 572888785 /nfs/dbraw/zinc/88/87/85/572888785.db2.gz MHXLMYJGRWGKER-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN CC(C)[C@H]([NH3+])[P@@](C)(=O)[O-] 196579780 572888791 /nfs/dbraw/zinc/88/87/91/572888791.db2.gz VVYCLSWVDRCRGR-RXMQYKEDSA-N 0 0 151.146 0.827 10 0 ACAERN O=Cc1n[nH]nc1-c1cccnn1 75617028 572888793 /nfs/dbraw/zinc/88/87/93/572888793.db2.gz HPPGPDNRDRKSFW-UHFFFAOYSA-N 0 0 175.151 0.074 10 0 ACAERN Cn1cc(-c2n[nH]nc2C=O)cn1 75616609 572888808 /nfs/dbraw/zinc/88/88/08/572888808.db2.gz LUKWIAUZXXCBKX-UHFFFAOYSA-N 0 0 177.167 0.018 10 0 ACAERN O=Cc1n[nH]nc1-c1ccncc1 75617511 572888827 /nfs/dbraw/zinc/88/88/27/572888827.db2.gz KNXLJDXKFKYKAN-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN CC(=O)NCC(=O)OCC(C)(C)F 308169452 572888868 /nfs/dbraw/zinc/88/88/68/572888868.db2.gz YVVGLQQFUBOYKD-UHFFFAOYSA-N 0 0 191.202 0.414 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)ncn1 75617058 572888907 /nfs/dbraw/zinc/88/89/07/572888907.db2.gz GYCRWFUSASZXOR-UHFFFAOYSA-N 0 0 189.178 0.383 10 0 ACAERN O=Cc1n[nH]nc1-c1cnoc1 75616575 572888951 /nfs/dbraw/zinc/88/89/51/572888951.db2.gz RYBUDBAASOVZNR-UHFFFAOYSA-N 0 0 164.124 0.272 10 0 ACAERN COC(=O)CC(=O)OC/C=C/Cl 307970104 572888958 /nfs/dbraw/zinc/88/89/58/572888958.db2.gz GLGMLSBXCZPHIK-NSCUHMNNSA-N 0 0 192.598 0.845 10 0 ACAERN O=Cc1n[nH]nc1-c1ccns1 75616858 572888959 /nfs/dbraw/zinc/88/89/59/572888959.db2.gz OPZULPHDGJAEDN-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN COC/C=C/C(=O)NCC1CC1 307969572 572889048 /nfs/dbraw/zinc/88/90/48/572889048.db2.gz GBNBHHPHZIEAKX-NSCUHMNNSA-N 0 0 169.224 0.715 10 0 ACAERN CC(=O)c1n[nH]nc1-c1nc(C)co1 75615285 572889021 /nfs/dbraw/zinc/88/90/21/572889021.db2.gz AXGPZRXNNFMDEM-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN CCOC(=O)CCC(=O)N1CC1 307970034 572889024 /nfs/dbraw/zinc/88/90/24/572889024.db2.gz GHKZFVAWKPRZTM-UHFFFAOYSA-N 0 0 171.196 0.172 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ncc[nH]1 75615157 572889054 /nfs/dbraw/zinc/88/90/54/572889054.db2.gz LCFIJVNPGGACLB-UHFFFAOYSA-N 0 0 177.167 0.397 10 0 ACAERN NC(=O)CCCCNn1cccc1 308169303 572889078 /nfs/dbraw/zinc/88/90/78/572889078.db2.gz BWRJUQZUUNCIEL-UHFFFAOYSA-N 0 0 181.239 0.687 10 0 ACAERN COCOC(=O)c1cnn(C)c1 307969902 572889087 /nfs/dbraw/zinc/88/90/87/572889087.db2.gz GFRWVHMEDHOXHQ-UHFFFAOYSA-N 0 0 170.168 0.181 10 0 ACAERN CC(=O)c1n[nH]nc1-c1ccncn1 75615525 572889094 /nfs/dbraw/zinc/88/90/94/572889094.db2.gz YTOIIJBPSAXNAM-UHFFFAOYSA-N 0 0 189.178 0.464 10 0 ACAERN Cc1nn(C)cc1-c1n[nH]nc1C=O 75617152 572889113 /nfs/dbraw/zinc/88/91/13/572889113.db2.gz ZMCFRNZJHNZIFQ-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN O=Cc1n[nH]nc1-c1ccccn1 75617508 572889120 /nfs/dbraw/zinc/88/91/20/572889120.db2.gz SEWPFLSXRVATMF-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN Cn1cc(N)nc1Cc1cccnc1 75620375 572889137 /nfs/dbraw/zinc/88/91/37/572889137.db2.gz VBLHODUPAKIRQL-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN CON(C)C(=O)C1(CCO)CC1 307969860 572889161 /nfs/dbraw/zinc/88/91/61/572889161.db2.gz GDWOXVGMINONBT-UHFFFAOYSA-N 0 0 173.212 0.169 10 0 ACAERN CON(C)C/C=C/CN(C)OC 307970395 572889908 /nfs/dbraw/zinc/88/99/08/572889908.db2.gz GRMVMMKOHQMCCH-AATRIKPKSA-N 0 0 174.244 0.529 10 0 ACAERN CN(CC[C@H]1CCCO1)C(N)=O 307974669 572894876 /nfs/dbraw/zinc/89/48/76/572894876.db2.gz JWBDUFINVSFRKC-SSDOTTSWSA-N 0 0 172.228 0.566 10 0 ACAERN Cc1cc(-c2n[nH]nc2C=O)ccn1 75616962 572889266 /nfs/dbraw/zinc/88/92/66/572889266.db2.gz VMEJADLCXXCIGJ-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN Cc1cnn(C)c1-c1n[nH]nc1C=O 75617147 572889272 /nfs/dbraw/zinc/88/92/72/572889272.db2.gz INPVDABLHNOACF-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN CCC[C@H]1C[C@@]1(O)CS(C)(=O)=O 86202821 572889987 /nfs/dbraw/zinc/88/99/87/572889987.db2.gz IZUXZHQAELBEMU-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN CC(=O)c1n[nH]nc1-c1nonc1C 75615319 572889309 /nfs/dbraw/zinc/88/93/09/572889309.db2.gz VEFJSRRUPPJLGC-UHFFFAOYSA-N 0 0 193.166 0.366 10 0 ACAERN CCc1cn2c(c1N)NC(=O)C2 75621637 572889329 /nfs/dbraw/zinc/88/93/29/572889329.db2.gz XJDWNTKOAZPHGX-UHFFFAOYSA-N 0 0 165.196 0.585 10 0 ACAERN CCOC(=O)/C=C/[C@H](CCO)OC 308169008 572889331 /nfs/dbraw/zinc/88/93/31/572889331.db2.gz UAOTVGAIDGYCLV-WTSVBCDHSA-N 0 0 188.223 0.503 10 0 ACAERN CCC[C@@H](O)[C@@H](O)[C@H](O)C(C)(C)C 308169182 572889358 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307972687 572892366 /nfs/dbraw/zinc/89/23/66/572892366.db2.gz IFCOWPJTCCLWOM-NSCUHMNNSA-N 0 0 180.150 0.997 10 0 ACAERN COC(=O)C[C@H](O)[C@H]1CC[C@H](C)O1 308170913 572892383 /nfs/dbraw/zinc/89/23/83/572892383.db2.gz VXHYGLWXCXWWNL-BIIVOSGPSA-N 0 0 188.223 0.478 10 0 ACAERN CCN(CC)C(=O)CC[S@](C)=O 307978969 572892406 /nfs/dbraw/zinc/89/24/06/572892406.db2.gz NLIRNWOFXSWUOY-LBPRGKRZSA-N 0 0 191.296 0.623 10 0 ACAERN CC/C=C\C(=O)NCCC(=O)OC 308170975 572892440 /nfs/dbraw/zinc/89/24/40/572892440.db2.gz BJWWQMYPESJIFC-PLNGDYQASA-N 0 0 185.223 0.632 10 0 ACAERN [NH3+][C@H]1CCN(c2ccoc2C(=O)[O-])C1 75624504 572892458 /nfs/dbraw/zinc/89/24/58/572892458.db2.gz CZQGQQZHBWGPGE-LURJTMIESA-N 0 0 196.206 0.515 10 0 ACAERN COC[C@@H](C)COC(=O)[C@H](C)O 308162645 572892489 /nfs/dbraw/zinc/89/24/89/572892489.db2.gz SGEATAUCMDXPHB-RQJHMYQMSA-N 0 0 176.212 0.193 10 0 ACAERN CONCCCn1ccnc1C 307978277 572892493 /nfs/dbraw/zinc/89/24/93/572892493.db2.gz MYAAPPWKPFMWJV-UHFFFAOYSA-N 0 0 169.228 0.733 10 0 ACAERN 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CLGPTJFLQSVAOP-UHFFFAOYSA-N 0 0 175.228 0.894 10 0 ACAERN O=C(CCc1nnc[nH]1)OC1CC1 308175175 572897735 /nfs/dbraw/zinc/89/77/35/572897735.db2.gz DAYWQGATAYQGNL-UHFFFAOYSA-N 0 0 181.195 0.443 10 0 ACAERN C[C@H](C1CC1)N(C)C(=O)OCCO 86232163 572897738 /nfs/dbraw/zinc/89/77/38/572897738.db2.gz JHCRQODBLCYFBT-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN COCCCCNC(=O)OCCO 86232696 572897750 /nfs/dbraw/zinc/89/77/50/572897750.db2.gz WUAUGNUSHNPRTH-UHFFFAOYSA-N 0 0 191.227 0.132 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cnn(C2CC2)c1 214795625 572897764 /nfs/dbraw/zinc/89/77/64/572897764.db2.gz XXYDWVHWWXHEII-QMMMGPOBSA-N 0 0 195.222 0.693 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cnn(C2CC2)c1 214795579 572897768 /nfs/dbraw/zinc/89/77/68/572897768.db2.gz XXYDWVHWWXHEII-MRVPVSSYSA-N 0 0 195.222 0.693 10 0 ACAERN CC[C@@H](C)[C@@H](NN)c1ncnn1C 308176638 572897777 /nfs/dbraw/zinc/89/77/77/572897777.db2.gz AUAKBIOSXUSGBU-RNFRBKRXSA-N 0 0 183.259 0.366 10 0 ACAERN Cc1cnoc1[C@@H]1CC(=O)NCCN1 214796918 572897780 /nfs/dbraw/zinc/89/77/80/572897780.db2.gz AVFAYZGCDHIKMS-ZETCQYMHSA-N 0 0 195.222 0.134 10 0 ACAERN Cc1cnoc1[C@H]1CC(=O)NCCN1 214796963 572897802 /nfs/dbraw/zinc/89/78/02/572897802.db2.gz AVFAYZGCDHIKMS-SSDOTTSWSA-N 0 0 195.222 0.134 10 0 ACAERN C=COCCCNC(=O)OCCO 86231721 572897820 /nfs/dbraw/zinc/89/78/20/572897820.db2.gz NOXIPPXGIQPRQS-UHFFFAOYSA-N 0 0 189.211 0.255 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1cnn(C2CC2)c1 214795051 572897822 /nfs/dbraw/zinc/89/78/22/572897822.db2.gz GDRUGXYCTBYHQQ-QMMMGPOBSA-N 0 0 195.222 0.345 10 0 ACAERN CC[C@H](C)[C@@H](NN)c1ncnn1C 308176636 572897915 /nfs/dbraw/zinc/89/79/15/572897915.db2.gz AUAKBIOSXUSGBU-NKWVEPMBSA-N 0 0 183.259 0.366 10 0 ACAERN C[C@H](CO)[N@H+](C)Cc1ccc[nH]1 308174553 572897916 /nfs/dbraw/zinc/89/79/16/572897916.db2.gz YNLCUZWTJASOOR-MRVPVSSYSA-N 0 0 168.240 0.827 10 0 ACAERN CN(CCF)Cc1ncnn1C 308174668 572897937 /nfs/dbraw/zinc/89/79/37/572897937.db2.gz YTTVHOYSXQYPFX-UHFFFAOYSA-N 0 0 172.207 0.216 10 0 ACAERN CCCCOC(=O)Cc1nnco1 308174236 572897941 /nfs/dbraw/zinc/89/79/41/572897941.db2.gz CRFJJHRYNZOFFB-UHFFFAOYSA-N 0 0 184.195 0.955 10 0 ACAERN Cc1cc(C(=O)[C@H](C)N)c(O)cc1O 214793537 572897945 /nfs/dbraw/zinc/89/79/45/572897945.db2.gz UVWLSPMMDFYJOS-LURJTMIESA-N 0 0 195.218 0.936 10 0 ACAERN COc1cc(C(=O)CN)cc(O)c1C 214793599 572897960 /nfs/dbraw/zinc/89/79/60/572897960.db2.gz ORSQBGIDZVNHBA-UHFFFAOYSA-N 0 0 195.218 0.851 10 0 ACAERN CC1(C)CC[C@H]1[NH2+]C[C@H](O)C(=O)[O-] 308175794 572897995 /nfs/dbraw/zinc/89/79/95/572897995.db2.gz AULQBKXPOORRRV-NKWVEPMBSA-N 0 0 187.239 0.210 10 0 ACAERN O=C([O-])c1cnn(CCC2C[NH2+]C2)c1 214794504 572898012 /nfs/dbraw/zinc/89/80/12/572898012.db2.gz CQTMXSYJCKSMJD-UHFFFAOYSA-N 0 0 195.222 0.191 10 0 ACAERN Cc1cc(C(=O)[C@@H](C)N)c(O)cc1O 214793488 572898074 /nfs/dbraw/zinc/89/80/74/572898074.db2.gz UVWLSPMMDFYJOS-ZCFIWIBFSA-N 0 0 195.218 0.936 10 0 ACAERN CCOC(=O)[C@H](F)c1cnn(C)c1 86242904 572898153 /nfs/dbraw/zinc/89/81/53/572898153.db2.gz SMRKHSZZCLIPKY-SSDOTTSWSA-N 0 0 186.186 0.994 10 0 ACAERN C=Cn1nccc1[C@H]([NH3+])CCC(=O)[O-] 214795469 572898160 /nfs/dbraw/zinc/89/81/60/572898160.db2.gz KZNIQOBGMQYMJH-SSDOTTSWSA-N 0 0 195.222 0.848 10 0 ACAERN CS[C@H](C)CCNC(=O)[C@@H](C)O 308174359 572898167 /nfs/dbraw/zinc/89/81/67/572898167.db2.gz YLUKHOQIJOYWFY-RNFRBKRXSA-N 0 0 191.296 0.625 10 0 ACAERN CCCCNC(=O)Cn1cnnc1 308174634 572898209 /nfs/dbraw/zinc/89/82/09/572898209.db2.gz CTHFQXJIOUBYTI-UHFFFAOYSA-N 0 0 182.227 0.194 10 0 ACAERN CCOC(=O)[C@H](F)[C@@H](O)CC 86244450 572898218 /nfs/dbraw/zinc/89/82/18/572898218.db2.gz RGURNKLWNBEBKX-NTSWFWBYSA-N 0 0 164.176 0.659 10 0 ACAERN CCOC[C@H](NC)c1cn(C)nn1 308176121 572898278 /nfs/dbraw/zinc/89/82/78/572898278.db2.gz FMVGZJGLAHKPGO-QMMMGPOBSA-N 0 0 184.243 0.112 10 0 ACAERN CCOC[C@@H](NC)c1cn(C)nn1 308176120 572898284 /nfs/dbraw/zinc/89/82/84/572898284.db2.gz FMVGZJGLAHKPGO-MRVPVSSYSA-N 0 0 184.243 0.112 10 0 ACAERN CCOCCO[C@H](F)C(=O)OCC 86241651 572898292 /nfs/dbraw/zinc/89/82/92/572898292.db2.gz NZIZLYDNYHZWMA-ZETCQYMHSA-N 0 0 194.202 0.898 10 0 ACAERN CC1(C)CC[C@H]1[NH2+]C[C@@H](O)C(=O)[O-] 308175797 572898461 /nfs/dbraw/zinc/89/84/61/572898461.db2.gz AULQBKXPOORRRV-RNFRBKRXSA-N 0 0 187.239 0.210 10 0 ACAERN C[C@H](C[NH3+])CS[C@H](F)C(=O)[O-] 86242753 572898373 /nfs/dbraw/zinc/89/83/73/572898373.db2.gz OQQPEHFEJNTOFJ-UHNVWZDZSA-N 0 0 181.232 0.695 10 0 ACAERN CCOC(=O)[C@@H](F)[C@@H](O)C(C)C 86244229 572898382 /nfs/dbraw/zinc/89/83/82/572898382.db2.gz WVVFPFVZMUUITR-BQBZGAKWSA-N 0 0 178.203 0.905 10 0 ACAERN CCOC(=O)[C@H](F)O[C@H]1CCOC1 86242097 572898414 /nfs/dbraw/zinc/89/84/14/572898414.db2.gz SYCGVUNLAAZELZ-NKWVEPMBSA-N 0 0 192.186 0.651 10 0 ACAERN CCCN(C)C(=O)N(C)C[C@@H](C)O 308175129 572898419 /nfs/dbraw/zinc/89/84/19/572898419.db2.gz CZDOUBWAONDUHY-MRVPVSSYSA-N 0 0 188.271 0.761 10 0 ACAERN CONCc1[nH]ccc1C(=O)OC 308174788 572898430 /nfs/dbraw/zinc/89/84/30/572898430.db2.gz DVEYVTKLAGLPEX-UHFFFAOYSA-N 0 0 184.195 0.452 10 0 ACAERN OCC[C@@H](O)[C@H](O)c1ccccc1 308175053 572898438 /nfs/dbraw/zinc/89/84/38/572898438.db2.gz ZNDMMCRZMPBBDL-NXEZZACHSA-N 0 0 182.219 0.463 10 0 ACAERN Cc1cc(O)cc([C@@H](C[NH3+])C(=O)[O-])c1 214793139 572898465 /nfs/dbraw/zinc/89/84/65/572898465.db2.gz IYXDVJDDQSYMCN-SECBINFHSA-N 0 0 195.218 0.828 10 0 ACAERN CS[C@@H](C)CCNC(=O)[C@H](C)O 308174356 572898488 /nfs/dbraw/zinc/89/84/88/572898488.db2.gz YLUKHOQIJOYWFY-BQBZGAKWSA-N 0 0 191.296 0.625 10 0 ACAERN O=C(CO)COc1ccc(F)cc1 71499478 572898501 /nfs/dbraw/zinc/89/85/01/572898501.db2.gz UMZKLTBIBNFSMK-UHFFFAOYSA-N 0 0 184.166 0.766 10 0 ACAERN CC[C@@H]([NH3+])CS[C@H](F)C(=O)[O-] 86242769 572898506 /nfs/dbraw/zinc/89/85/06/572898506.db2.gz ZFHKPGIJQWBAGM-UHNVWZDZSA-N 0 0 181.232 0.837 10 0 ACAERN CSCCN(C)[C@@H]1CCOC1=O 308176136 572898518 /nfs/dbraw/zinc/89/85/18/572898518.db2.gz ZGENZYGCHFXDRP-SSDOTTSWSA-N 0 0 189.280 0.597 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])c1ccc(CO)cc1 214793269 572898525 /nfs/dbraw/zinc/89/85/25/572898525.db2.gz YHMSPMZWDLWCID-SECBINFHSA-N 0 0 195.218 0.306 10 0 ACAERN CC[C@@H]([NH3+])CS[C@@H](F)C(=O)[O-] 86242771 572898566 /nfs/dbraw/zinc/89/85/66/572898566.db2.gz ZFHKPGIJQWBAGM-RFZPGFLSSA-N 0 0 181.232 0.837 10 0 ACAERN C[C@@H](O)C(=O)OCc1cncs1 308174257 572898571 /nfs/dbraw/zinc/89/85/71/572898571.db2.gz YJCGRDRMXNYGJW-RXMQYKEDSA-N 0 0 187.220 0.567 10 0 ACAERN CC1(C)CC[C@@H]1[NH2+]C[C@H](O)C(=O)[O-] 308175791 572898584 /nfs/dbraw/zinc/89/85/84/572898584.db2.gz AULQBKXPOORRRV-BQBZGAKWSA-N 0 0 187.239 0.210 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc(CCO)cc1 214794109 572898603 /nfs/dbraw/zinc/89/86/03/572898603.db2.gz FDDCVVRYXVZBFJ-VIFPVBQESA-N 0 0 195.218 0.306 10 0 ACAERN CCOC(=O)[C@@H](F)O[C@H](C)COC 86242134 572898651 /nfs/dbraw/zinc/89/86/51/572898651.db2.gz DOBLVHOTTIFEOM-RQJHMYQMSA-N 0 0 194.202 0.897 10 0 ACAERN OCC[C@H]1C[C@H](CO)C[C@H](CO)C1 308176562 572898666 /nfs/dbraw/zinc/89/86/66/572898666.db2.gz APWQKJRQBWKPIF-OWUUHHOZSA-N 0 0 188.267 0.386 10 0 ACAERN CCOC(=O)[C@H](F)O[C@H](C)COC 86242133 572898679 /nfs/dbraw/zinc/89/86/79/572898679.db2.gz DOBLVHOTTIFEOM-RNFRBKRXSA-N 0 0 194.202 0.897 10 0 ACAERN CCOC(=O)[C@@H](F)SC1COC1 86242816 572898682 /nfs/dbraw/zinc/89/86/82/572898682.db2.gz OKMGNDNFKHRBJC-LURJTMIESA-N 0 0 194.227 0.977 10 0 ACAERN CCNC(=O)C(=O)NCC=C(C)C 308174738 572898686 /nfs/dbraw/zinc/89/86/86/572898686.db2.gz CXMNXPLWHQMZEY-UHFFFAOYSA-N 0 0 184.239 0.205 10 0 ACAERN CCOC(=O)[C@@H](F)c1nccn1C 86243039 572898728 /nfs/dbraw/zinc/89/87/28/572898728.db2.gz RFQLKUSZCXSGNZ-LURJTMIESA-N 0 0 186.186 0.994 10 0 ACAERN C[C@@H]([NH3+])CCS[C@@H](F)C(=O)[O-] 86242747 572898738 /nfs/dbraw/zinc/89/87/38/572898738.db2.gz UQCJYISHMIACHQ-RFZPGFLSSA-N 0 0 181.232 0.837 10 0 ACAERN CCOC(=O)[C@@H](F)OCCOC 86241690 572898800 /nfs/dbraw/zinc/89/88/00/572898800.db2.gz XZZFHWPOFUIBJE-LURJTMIESA-N 0 0 180.175 0.508 10 0 ACAERN CCOC(=O)[C@@H](F)O[C@@H](C)COC 86242132 572898807 /nfs/dbraw/zinc/89/88/07/572898807.db2.gz DOBLVHOTTIFEOM-BQBZGAKWSA-N 0 0 194.202 0.897 10 0 ACAERN CC[C@H]([NH3+])CS[C@@H](F)C(=O)[O-] 86242770 572898840 /nfs/dbraw/zinc/89/88/40/572898840.db2.gz ZFHKPGIJQWBAGM-CRCLSJGQSA-N 0 0 181.232 0.837 10 0 ACAERN CC[C@@H](C)[C@H](NN)c1ncnn1C 308176640 572898841 /nfs/dbraw/zinc/89/88/41/572898841.db2.gz AUAKBIOSXUSGBU-RQJHMYQMSA-N 0 0 183.259 0.366 10 0 ACAERN CCOC(=O)[C@H](F)[C@H](O)C(C)C 86244227 572898845 /nfs/dbraw/zinc/89/88/45/572898845.db2.gz WVVFPFVZMUUITR-RNFRBKRXSA-N 0 0 178.203 0.905 10 0 ACAERN CCOC(=O)[C@@H](F)O[C@@H]1CCOC1 86242096 572898851 /nfs/dbraw/zinc/89/88/51/572898851.db2.gz SYCGVUNLAAZELZ-RQJHMYQMSA-N 0 0 192.186 0.651 10 0 ACAERN C[C@@H](CC[NH3+])S[C@H](F)C(=O)[O-] 86242760 572898873 /nfs/dbraw/zinc/89/88/73/572898873.db2.gz CNUBCZZOTWGTRL-WHFBIAKZSA-N 0 0 181.232 0.837 10 0 ACAERN COc1cnc([C@H]2COCCN2)nc1 214794939 572898912 /nfs/dbraw/zinc/89/89/12/572898912.db2.gz HNZOPQZFYXWPIM-MRVPVSSYSA-N 0 0 195.222 0.146 10 0 ACAERN CNC(=O)C(C)(C)NCc1cnco1 312818558 572898968 /nfs/dbraw/zinc/89/89/68/572898968.db2.gz HGRVJFHDTFOLHJ-UHFFFAOYSA-N 0 0 197.238 0.289 10 0 ACAERN CCOC(=O)[C@@H](F)O[C@H]1CCOC1 86242098 572899031 /nfs/dbraw/zinc/89/90/31/572899031.db2.gz SYCGVUNLAAZELZ-BQBZGAKWSA-N 0 0 192.186 0.651 10 0 ACAERN CCOC(=O)[C@H](F)O[C@@H]1CCOC1 86242095 572899047 /nfs/dbraw/zinc/89/90/47/572899047.db2.gz SYCGVUNLAAZELZ-RNFRBKRXSA-N 0 0 192.186 0.651 10 0 ACAERN CO[C@H]1CCCC[C@]12CC(=O)NC2=O 234883206 572899088 /nfs/dbraw/zinc/89/90/88/572899088.db2.gz KXVAPQFCFZLGDY-XVKPBYJWSA-N 0 0 197.234 0.608 10 0 ACAERN CCOC(=O)[C@H](F)O[C@@H](C)COC 86242131 572899097 /nfs/dbraw/zinc/89/90/97/572899097.db2.gz DOBLVHOTTIFEOM-NKWVEPMBSA-N 0 0 194.202 0.897 10 0 ACAERN C[C@@H](C[NH3+])CS[C@@H](F)C(=O)[O-] 86242754 572899102 /nfs/dbraw/zinc/89/91/02/572899102.db2.gz OQQPEHFEJNTOFJ-CRCLSJGQSA-N 0 0 181.232 0.695 10 0 ACAERN C[C@@H]([NH3+])CCS[C@H](F)C(=O)[O-] 86242745 572899117 /nfs/dbraw/zinc/89/91/17/572899117.db2.gz UQCJYISHMIACHQ-UHNVWZDZSA-N 0 0 181.232 0.837 10 0 ACAERN CCOC(=O)[C@H](F)OCCCOC 86241993 572899137 /nfs/dbraw/zinc/89/91/37/572899137.db2.gz RVAIYADRCFEEKQ-SSDOTTSWSA-N 0 0 194.202 0.898 10 0 ACAERN COC(=O)N[C@H](CO)CC(F)F 308176927 572899141 /nfs/dbraw/zinc/89/91/41/572899141.db2.gz ZNTJNCINPMPLGI-BYPYZUCNSA-N 0 0 183.154 0.359 10 0 ACAERN CCOC(=O)[C@H](F)c1nccn1C 86243038 572899169 /nfs/dbraw/zinc/89/91/69/572899169.db2.gz RFQLKUSZCXSGNZ-ZCFIWIBFSA-N 0 0 186.186 0.994 10 0 ACAERN C[C@@H]([NH2+]C[C@H](O)C(C)(C)C)C(=O)[O-] 308177408 572899177 /nfs/dbraw/zinc/89/91/77/572899177.db2.gz FWWOEDUXUBDYKV-RQJHMYQMSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@H]([NH3+])CCS[C@H](F)C(=O)[O-] 86242744 572899182 /nfs/dbraw/zinc/89/91/82/572899182.db2.gz UQCJYISHMIACHQ-WHFBIAKZSA-N 0 0 181.232 0.837 10 0 ACAERN CC(C)[N@H+](C)CCO[C@H](C)C(=O)[O-] 308176706 572899183 /nfs/dbraw/zinc/89/91/83/572899183.db2.gz FQDWSZWBJUBASR-MRVPVSSYSA-N 0 0 189.255 0.816 10 0 ACAERN CCCC(=O)C[C@@H](O)COC(C)=O 308177327 572899206 /nfs/dbraw/zinc/89/92/06/572899206.db2.gz AYBXWKGYJWLWHK-SECBINFHSA-N 0 0 188.223 0.670 10 0 ACAERN C[C@@H]1CC[N@H+](C)C[C@@H](O)[C@@H]1C(=O)[O-] 257621743 572899219 /nfs/dbraw/zinc/89/92/19/572899219.db2.gz ZCVIOMVDFCIXOB-BWZBUEFSSA-N 0 0 187.239 0.020 10 0 ACAERN C[C@]1(C[C@H]2CCCO2)CC(=O)NC1=O 689773683 572899241 /nfs/dbraw/zinc/89/92/41/572899241.db2.gz QNWSQBUWKDDZFE-XCBNKYQSSA-N 0 0 197.234 0.608 10 0 ACAERN CCOC(=O)[C@H](F)[C@@H](O)C(C)C 86244228 572899254 /nfs/dbraw/zinc/89/92/54/572899254.db2.gz WVVFPFVZMUUITR-RQJHMYQMSA-N 0 0 178.203 0.905 10 0 ACAERN COC(=O)[C@H](C)n1cc(OC)cn1 308172944 572899284 /nfs/dbraw/zinc/89/92/84/572899284.db2.gz DDQLCAUEIKHGOM-LURJTMIESA-N 0 0 184.195 0.626 10 0 ACAERN CCOC(=O)[C@@H](F)SCCO 86242406 572899301 /nfs/dbraw/zinc/89/93/01/572899301.db2.gz UEEBVQQZNPDNMK-YFKPBYRVSA-N 0 0 182.216 0.571 10 0 ACAERN CCOC(=O)[C@H](F)SCCCO 86242717 572899306 /nfs/dbraw/zinc/89/93/06/572899306.db2.gz XCXZPAVNOVIQHB-ZCFIWIBFSA-N 0 0 196.243 0.961 10 0 ACAERN CCOC(=O)[C@H](F)[C@H](O)C1CC1 86244472 572899313 /nfs/dbraw/zinc/89/93/13/572899313.db2.gz QWAQTEBTJGRXQH-RNFRBKRXSA-N 0 0 176.187 0.659 10 0 ACAERN CCOC(=O)[C@@H](F)SCCCO 86242716 572899329 /nfs/dbraw/zinc/89/93/29/572899329.db2.gz XCXZPAVNOVIQHB-LURJTMIESA-N 0 0 196.243 0.961 10 0 ACAERN CCOC(=O)[C@@H](F)OCCCOC 86241994 572899336 /nfs/dbraw/zinc/89/93/36/572899336.db2.gz RVAIYADRCFEEKQ-ZETCQYMHSA-N 0 0 194.202 0.898 10 0 ACAERN CSc1nnc([C@H](C)O)n1C 75853133 572899340 /nfs/dbraw/zinc/89/93/40/572899340.db2.gz MEGWWWSUTZGXED-BYPYZUCNSA-N 0 0 173.241 0.590 10 0 ACAERN NC(=S)c1nc2ccccc2n1O 75851865 572899354 /nfs/dbraw/zinc/89/93/54/572899354.db2.gz ORSBLCUNGSXTGK-UHFFFAOYSA-N 0 0 193.231 0.908 10 0 ACAERN CCOC(=O)[C@H](F)SCCO 86242407 572899380 /nfs/dbraw/zinc/89/93/80/572899380.db2.gz UEEBVQQZNPDNMK-RXMQYKEDSA-N 0 0 182.216 0.571 10 0 ACAERN CCOCCO[C@@H](F)C(=O)OCC 86241652 572899384 /nfs/dbraw/zinc/89/93/84/572899384.db2.gz NZIZLYDNYHZWMA-SSDOTTSWSA-N 0 0 194.202 0.898 10 0 ACAERN C[C@@H](O)c1ncc2c(=O)[nH]ccn12 75853030 572899420 /nfs/dbraw/zinc/89/94/20/572899420.db2.gz PWVXWRSUSLPNOA-RXMQYKEDSA-N 0 0 179.179 0.076 10 0 ACAERN CC[C@@H]1C[C@@]2(CCC[C@H]2O)C(=O)N1 257621510 572899467 /nfs/dbraw/zinc/89/94/67/572899467.db2.gz ADIGREZZGIDWSH-NQMVMOMDSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@H](CC[NH3+])S[C@H](F)C(=O)[O-] 86242761 572899488 /nfs/dbraw/zinc/89/94/88/572899488.db2.gz CNUBCZZOTWGTRL-UHNVWZDZSA-N 0 0 181.232 0.837 10 0 ACAERN CCOC(=O)[C@H](O)[C@H](CO)C(C)C 308172803 572899497 /nfs/dbraw/zinc/89/94/97/572899497.db2.gz XJCOHSRAHGCIPU-HTQZYQBOSA-N 0 0 190.239 0.175 10 0 ACAERN CCOC(=O)[C@@H](F)[C@@H](O)CC 86244448 572899503 /nfs/dbraw/zinc/89/95/03/572899503.db2.gz RGURNKLWNBEBKX-WDSKDSINSA-N 0 0 164.176 0.659 10 0 ACAERN CNC(=O)c1nnc(C)n1C1CC1 75852654 572900237 /nfs/dbraw/zinc/90/02/37/572900237.db2.gz SCCGTXLODJMORE-UHFFFAOYSA-N 0 0 180.211 0.281 10 0 ACAERN CCOC(=O)[C@@H](F)c1cnn(C)c1 86242905 572899537 /nfs/dbraw/zinc/89/95/37/572899537.db2.gz SMRKHSZZCLIPKY-ZETCQYMHSA-N 0 0 186.186 0.994 10 0 ACAERN CCC(=O)C[C@H](O)/C=C\C(=O)OC 308172781 572899543 /nfs/dbraw/zinc/89/95/43/572899543.db2.gz XFMHUYIDNCXMKI-PULIVWKDSA-N 0 0 186.207 0.446 10 0 ACAERN CNC(=O)c1nc2ccc(N)cc2o1 75852707 572899553 /nfs/dbraw/zinc/89/95/53/572899553.db2.gz PQAZTJHEAQOUKC-UHFFFAOYSA-N 0 0 191.190 0.770 10 0 ACAERN CCOC(=O)[C@@H](F)[C@H](O)CC 86244449 572899571 /nfs/dbraw/zinc/89/95/71/572899571.db2.gz RGURNKLWNBEBKX-RITPCOANSA-N 0 0 164.176 0.659 10 0 ACAERN CCOC(=O)[C@H](F)c1ccnn1C 86243026 572899613 /nfs/dbraw/zinc/89/96/13/572899613.db2.gz ABOCSRWOHFLPGV-SSDOTTSWSA-N 0 0 186.186 0.994 10 0 ACAERN C[S@@](N)(=O)=NCCc1cccnc1 404527857 572899614 /nfs/dbraw/zinc/89/96/14/572899614.db2.gz VJRUEUPIHHWIQR-ZDUSSCGKSA-N 0 0 199.279 0.596 10 0 ACAERN CCS(=O)(=O)C[C@H](C)N1CCC1 308176925 572899617 /nfs/dbraw/zinc/89/96/17/572899617.db2.gz ZNLXSQNXLHGTQI-QMMMGPOBSA-N 0 0 191.296 0.515 10 0 ACAERN C[C@@]1(C[C@@H]2CCCO2)CC(=O)NC1=O 689773679 572899679 /nfs/dbraw/zinc/89/96/79/572899679.db2.gz QNWSQBUWKDDZFE-OIBJUYFYSA-N 0 0 197.234 0.608 10 0 ACAERN Cc1ccc2nnc([C@H](C)O)n2n1 75853118 572899694 /nfs/dbraw/zinc/89/96/94/572899694.db2.gz YCZYOHLEPDCCMA-LURJTMIESA-N 0 0 178.195 0.486 10 0 ACAERN C=Cn1ccnc1C(N)=S 75851851 572899699 /nfs/dbraw/zinc/89/96/99/572899699.db2.gz LOZPBUXYPAEYKK-UHFFFAOYSA-N 0 0 153.210 0.618 10 0 ACAERN CNC(=O)c1nc2cccnc2n1C 75852603 572899721 /nfs/dbraw/zinc/89/97/21/572899721.db2.gz URIUTISORGOSOT-UHFFFAOYSA-N 0 0 190.206 0.328 10 0 ACAERN CCC(=O)CCCOC(=O)[C@H](C)O 308176757 572899756 /nfs/dbraw/zinc/89/97/56/572899756.db2.gz FRZBRUGCXLDLBK-ZETCQYMHSA-N 0 0 188.223 0.670 10 0 ACAERN C[C@H](C[NH3+])CS[C@@H](F)C(=O)[O-] 86242755 572899759 /nfs/dbraw/zinc/89/97/59/572899759.db2.gz OQQPEHFEJNTOFJ-RFZPGFLSSA-N 0 0 181.232 0.695 10 0 ACAERN CC[C@H]([NH3+])CS[C@H](F)C(=O)[O-] 86242768 572899771 /nfs/dbraw/zinc/89/97/71/572899771.db2.gz ZFHKPGIJQWBAGM-WHFBIAKZSA-N 0 0 181.232 0.837 10 0 ACAERN NC(=O)c1cc(C(N)=S)ccc1F 75852016 572899778 /nfs/dbraw/zinc/89/97/78/572899778.db2.gz VGRUYZMHOVRJIV-UHFFFAOYSA-N 0 0 198.222 0.559 10 0 ACAERN CCOC(=O)[C@@H](F)c1ccnn1C 86243027 572899800 /nfs/dbraw/zinc/89/98/00/572899800.db2.gz ABOCSRWOHFLPGV-ZETCQYMHSA-N 0 0 186.186 0.994 10 0 ACAERN CCOC(=O)[C@H](F)SC1COC1 86242817 572899825 /nfs/dbraw/zinc/89/98/25/572899825.db2.gz OKMGNDNFKHRBJC-ZCFIWIBFSA-N 0 0 194.227 0.977 10 0 ACAERN CNC(=O)c1ncc2sccn12 75852568 572899834 /nfs/dbraw/zinc/89/98/34/572899834.db2.gz GHFBQHPYDLUHNA-UHFFFAOYSA-N 0 0 181.220 0.755 10 0 ACAERN C[C@@H](O)c1ncc2cnccn12 75852974 572899837 /nfs/dbraw/zinc/89/98/37/572899837.db2.gz ICTPCCVBPKGZNW-ZCFIWIBFSA-N 0 0 163.180 0.783 10 0 ACAERN CNC(=O)c1c2ccccc2nn1C 75852680 572899853 /nfs/dbraw/zinc/89/98/53/572899853.db2.gz FNNWMGIKHTXUGW-UHFFFAOYSA-N 0 0 189.218 0.933 10 0 ACAERN CC(C)[C@@H](O)c1nnc2cccnn12 75853803 572899856 /nfs/dbraw/zinc/89/98/56/572899856.db2.gz UFIBPFMWSZANNF-MRVPVSSYSA-N 0 0 192.222 0.814 10 0 ACAERN COc1ccc(C)cc1[C@@H](O)CNN 71507341 572899878 /nfs/dbraw/zinc/89/98/78/572899878.db2.gz LRRCQXCQMANNAE-VIFPVBQESA-N 0 0 196.250 0.500 10 0 ACAERN C[C@H](CC[NH3+])S[C@@H](F)C(=O)[O-] 86242763 572899885 /nfs/dbraw/zinc/89/98/85/572899885.db2.gz CNUBCZZOTWGTRL-RFZPGFLSSA-N 0 0 181.232 0.837 10 0 ACAERN CCOC(=O)c1coc([C@H](C)O)n1 75853278 572899886 /nfs/dbraw/zinc/89/98/86/572899886.db2.gz JFKZDMYKUUFFAL-YFKPBYRVSA-N 0 0 185.179 0.905 10 0 ACAERN C[C@@H](C[NH3+])CS[C@H](F)C(=O)[O-] 86242752 572899900 /nfs/dbraw/zinc/89/99/00/572899900.db2.gz OQQPEHFEJNTOFJ-WHFBIAKZSA-N 0 0 181.232 0.695 10 0 ACAERN C[C@@H](CC[NH3+])S[C@@H](F)C(=O)[O-] 86242762 572899906 /nfs/dbraw/zinc/89/99/06/572899906.db2.gz CNUBCZZOTWGTRL-CRCLSJGQSA-N 0 0 181.232 0.837 10 0 ACAERN C[C@H](O)c1ncc2n1CC[N@@H+](C)C2 75853047 572899909 /nfs/dbraw/zinc/89/99/09/572899909.db2.gz FEDDDQOBBONDKK-ZETCQYMHSA-N 0 0 181.239 0.382 10 0 ACAERN Cc1ccnn2c(C(N)=S)nnc12 75851934 572900017 /nfs/dbraw/zinc/90/00/17/572900017.db2.gz GXJZBZXRJBGHPZ-UHFFFAOYSA-N 0 0 193.235 0.067 10 0 ACAERN COC(C)(C)O[C@@H](CO)[C@@H](C)CO 308178904 572904921 /nfs/dbraw/zinc/90/49/21/572904921.db2.gz BPPNBZSVEWXIPO-YUMQZZPRSA-N 0 0 192.255 0.375 10 0 ACAERN CCOC(=O)[C@H](F)OCCOC 86241689 572899928 /nfs/dbraw/zinc/89/99/28/572899928.db2.gz XZZFHWPOFUIBJE-ZCFIWIBFSA-N 0 0 180.175 0.508 10 0 ACAERN C[C@@]1(C[C@H]2CCCO2)CC(=O)NC1=O 689773674 572899929 /nfs/dbraw/zinc/89/99/29/572899929.db2.gz QNWSQBUWKDDZFE-GMSGAONNSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@@H]1CC[N@H+](C)[C@@H](C(=O)[O-])[C@@H](O)C1 257621705 572900246 /nfs/dbraw/zinc/90/02/46/572900246.db2.gz VINNLJWUDCMNDF-GJMOJQLCSA-N 0 0 187.239 0.162 10 0 ACAERN CCOC(=O)[C@H](F)[C@H](O)CC 86244451 572900000 /nfs/dbraw/zinc/90/00/00/572900000.db2.gz RGURNKLWNBEBKX-PHDIDXHHSA-N 0 0 164.176 0.659 10 0 ACAERN C[C@H](O)c1nnc2sccn12 75853153 572900007 /nfs/dbraw/zinc/90/00/07/572900007.db2.gz ORRYOUNCXUCZLK-BYPYZUCNSA-N 0 0 169.209 0.844 10 0 ACAERN C[C@@H](O)c1nnc2n(C)ccn12 75853152 572900027 /nfs/dbraw/zinc/90/00/27/572900027.db2.gz SIKCPNDRRZNGQW-RXMQYKEDSA-N 0 0 166.184 0.121 10 0 ACAERN O=C(OCCF)c1ccc[nH]c1=O 308173261 572900074 /nfs/dbraw/zinc/90/00/74/572900074.db2.gz CDJZAMBOZXLRMH-UHFFFAOYSA-N 0 0 185.154 0.914 10 0 ACAERN C[C@H](O)c1ncc2cnccn12 75852973 572900084 /nfs/dbraw/zinc/90/00/84/572900084.db2.gz ICTPCCVBPKGZNW-LURJTMIESA-N 0 0 163.180 0.783 10 0 ACAERN C[C@]1(C[C@@H]2CCCO2)CC(=O)NC1=O 689773686 572900117 /nfs/dbraw/zinc/90/01/17/572900117.db2.gz QNWSQBUWKDDZFE-XVKPBYJWSA-N 0 0 197.234 0.608 10 0 ACAERN Cc1cc(C)c2nnc([C@H](C)O)n2n1 75853108 572900136 /nfs/dbraw/zinc/90/01/36/572900136.db2.gz QWUJYCHMSPJMBR-ZETCQYMHSA-N 0 0 192.222 0.794 10 0 ACAERN COC(=O)c1nnc(C)n1C1CC1 75852367 572900055 /nfs/dbraw/zinc/90/00/55/572900055.db2.gz MJAYMWWVQIYNFF-UHFFFAOYSA-N 0 0 181.195 0.708 10 0 ACAERN C[C@@H](O)c1nccn1O 75852994 572900149 /nfs/dbraw/zinc/90/01/49/572900149.db2.gz NIQKVEULHQTKTA-SCSAIBSYSA-N 0 0 128.131 0.174 10 0 ACAERN CC(C)N1C[C@H]([NH3+])C[C@@H](C(=O)[O-])C1 250476392 572900186 /nfs/dbraw/zinc/90/01/86/572900186.db2.gz APDYFUXTRRXJLL-HTQZYQBOSA-N 0 0 186.255 0.129 10 0 ACAERN Cc1cc(C)c2nnc([C@@H](C)O)n2n1 75853107 572900230 /nfs/dbraw/zinc/90/02/30/572900230.db2.gz QWUJYCHMSPJMBR-SSDOTTSWSA-N 0 0 192.222 0.794 10 0 ACAERN CCOC(OCC)[C@](C)(O)[C@H](C)O 308172739 572900258 /nfs/dbraw/zinc/90/02/58/572900258.db2.gz WTNMXLDGQUGFDT-IONNQARKSA-N 0 0 192.255 0.517 10 0 ACAERN C[C@H](O)c1ccc(F)c(C(N)=O)c1 75853315 572900259 /nfs/dbraw/zinc/90/02/59/572900259.db2.gz AKFQPVUVKMYZIJ-YFKPBYRVSA-N 0 0 183.182 0.978 10 0 ACAERN Cc1ccnn2c([C@@H](C)O)nnc12 75853115 572900268 /nfs/dbraw/zinc/90/02/68/572900268.db2.gz SOWVORHOEXFFNZ-ZCFIWIBFSA-N 0 0 178.195 0.486 10 0 ACAERN CC(C)[C@@H](O)c1nccn1O 75853697 572900272 /nfs/dbraw/zinc/90/02/72/572900272.db2.gz IZBXPBZEYMTZAT-ZCFIWIBFSA-N 0 0 156.185 0.810 10 0 ACAERN O=C(NCCCO)[C@H]1CCC1(F)F 308173309 572900286 /nfs/dbraw/zinc/90/02/86/572900286.db2.gz CFQZKZFNNIIFCM-ZCFIWIBFSA-N 0 0 193.193 0.530 10 0 ACAERN C[C@H](O)c1nnc2n(C)ccn12 75853151 572900343 /nfs/dbraw/zinc/90/03/43/572900343.db2.gz SIKCPNDRRZNGQW-YFKPBYRVSA-N 0 0 166.184 0.121 10 0 ACAERN CSc1nnc([C@@H](C)O)n1C 75853134 572900345 /nfs/dbraw/zinc/90/03/45/572900345.db2.gz MEGWWWSUTZGXED-SCSAIBSYSA-N 0 0 173.241 0.590 10 0 ACAERN CNC(=O)c1nnc2ccccn12 75852632 572900364 /nfs/dbraw/zinc/90/03/64/572900364.db2.gz LBMXHRDZVJIODM-UHFFFAOYSA-N 0 0 176.179 0.089 10 0 ACAERN NC(=S)c1ccnn1C1CC1 75851972 572900370 /nfs/dbraw/zinc/90/03/70/572900370.db2.gz SWSCCXQGVWLPBR-UHFFFAOYSA-N 0 0 167.237 0.852 10 0 ACAERN CNC(=O)c1nc2ncccc2o1 75852509 572900408 /nfs/dbraw/zinc/90/04/08/572900408.db2.gz PBEGTFZVOGSQCW-UHFFFAOYSA-N 0 0 177.163 0.582 10 0 ACAERN C[C@@H](O)c1ncc2n1CC[N@@H+](C)C2 75853048 572900410 /nfs/dbraw/zinc/90/04/10/572900410.db2.gz FEDDDQOBBONDKK-SSDOTTSWSA-N 0 0 181.239 0.382 10 0 ACAERN C[C@@H]1CC[N@H+](C)C[C@H](O)[C@H]1C(=O)[O-] 257621744 572900413 /nfs/dbraw/zinc/90/04/13/572900413.db2.gz ZCVIOMVDFCIXOB-CSMHCCOUSA-N 0 0 187.239 0.020 10 0 ACAERN CNC(=O)c1ccnn1C(C)(C)C 75852687 572900454 /nfs/dbraw/zinc/90/04/54/572900454.db2.gz JHRMRMSYWGYEJX-UHFFFAOYSA-N 0 0 181.239 0.998 10 0 ACAERN CNC(=O)c1nc2c(n1C)CCCC2 75852606 572900551 /nfs/dbraw/zinc/90/05/51/572900551.db2.gz XPGSRALJOWWRBD-UHFFFAOYSA-N 0 0 193.250 0.659 10 0 ACAERN COc1ncc(C(N)=S)cn1 75851801 572900589 /nfs/dbraw/zinc/90/05/89/572900589.db2.gz LUXLZWCPIIATNZ-UHFFFAOYSA-N 0 0 169.209 0.119 10 0 ACAERN C[C@@H]1CC[N@H+](C)C[C@@H](O)[C@H]1C(=O)[O-] 257621745 572900595 /nfs/dbraw/zinc/90/05/95/572900595.db2.gz ZCVIOMVDFCIXOB-PRJMDXOYSA-N 0 0 187.239 0.020 10 0 ACAERN C[C@@H]([NH2+]C[C@@H](O)C(C)(C)C)C(=O)[O-] 308177407 572900612 /nfs/dbraw/zinc/90/06/12/572900612.db2.gz FWWOEDUXUBDYKV-RNFRBKRXSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@@H]1CC[N@H+](C)[C@@H](C(=O)[O-])[C@H](O)C1 257621703 572900644 /nfs/dbraw/zinc/90/06/44/572900644.db2.gz VINNLJWUDCMNDF-BWZBUEFSSA-N 0 0 187.239 0.162 10 0 ACAERN CC(C)[N@H+](C)CCO[C@@H](C)C(=O)[O-] 308176707 572900676 /nfs/dbraw/zinc/90/06/76/572900676.db2.gz FQDWSZWBJUBASR-QMMMGPOBSA-N 0 0 189.255 0.816 10 0 ACAERN CCC(=O)C[C@@H](O)/C=C\C(=O)OC 308172780 572900692 /nfs/dbraw/zinc/90/06/92/572900692.db2.gz XFMHUYIDNCXMKI-LGYSABEFSA-N 0 0 186.207 0.446 10 0 ACAERN Cc1ccc2nnc(C(N)=S)n2n1 75851935 572900705 /nfs/dbraw/zinc/90/07/05/572900705.db2.gz LUXIBSNRNTUYTL-UHFFFAOYSA-N 0 0 193.235 0.067 10 0 ACAERN CNC(=O)c1ncco1 75852695 572900708 /nfs/dbraw/zinc/90/07/08/572900708.db2.gz DVTHZNRWISTCHH-UHFFFAOYSA-N 0 0 126.115 0.034 10 0 ACAERN O=C(NCCCO)[C@@H]1CCC1(F)F 308173308 572900746 /nfs/dbraw/zinc/90/07/46/572900746.db2.gz CFQZKZFNNIIFCM-LURJTMIESA-N 0 0 193.193 0.530 10 0 ACAERN CC(C)[C@H](O)c1nnc2n(C)ccn12 75853828 572900750 /nfs/dbraw/zinc/90/07/50/572900750.db2.gz MAEQDFSCIFPLQP-ZETCQYMHSA-N 0 0 194.238 0.757 10 0 ACAERN Cc1n[nH]cc1C(N)=S 75851763 572900754 /nfs/dbraw/zinc/90/07/54/572900754.db2.gz CEYHHXXKSLODDO-UHFFFAOYSA-N 0 0 141.199 0.352 10 0 ACAERN Cc1nc(C(N)=S)oc1C 75851987 572900782 /nfs/dbraw/zinc/90/07/82/572900782.db2.gz CJUCAAZDMYPUTJ-UHFFFAOYSA-N 0 0 156.210 0.926 10 0 ACAERN Cc1ccc2nnc([C@@H](C)O)n2n1 75853117 572900787 /nfs/dbraw/zinc/90/07/87/572900787.db2.gz YCZYOHLEPDCCMA-ZCFIWIBFSA-N 0 0 178.195 0.486 10 0 ACAERN C/C=C\CS(=O)(=O)c1ncccn1 308177351 572900862 /nfs/dbraw/zinc/90/08/62/572900862.db2.gz FVGTYKVGKLSTBF-IHWYPQMZSA-N 0 0 198.247 0.826 10 0 ACAERN CCOC(=O)c1cnn(C)c1[C@@H](C)O 75853205 572900869 /nfs/dbraw/zinc/90/08/69/572900869.db2.gz LAGHQUKQWKIEKY-ZCFIWIBFSA-N 0 0 198.222 0.650 10 0 ACAERN CNC(=O)c1nc(C)c(C)n1C 75852563 572900882 /nfs/dbraw/zinc/90/08/82/572900882.db2.gz DDMYELNPFVHVIQ-UHFFFAOYSA-N 0 0 167.212 0.397 10 0 ACAERN COC(=O)N[C@@H](CO)CC(F)F 308176928 572900883 /nfs/dbraw/zinc/90/08/83/572900883.db2.gz ZNTJNCINPMPLGI-SCSAIBSYSA-N 0 0 183.154 0.359 10 0 ACAERN CCOC(=O)c1coc([C@@H](C)O)n1 75853277 572900925 /nfs/dbraw/zinc/90/09/25/572900925.db2.gz JFKZDMYKUUFFAL-RXMQYKEDSA-N 0 0 185.179 0.905 10 0 ACAERN C[C@@H](O)c1ccc(F)c(C(N)=O)c1 75853316 572900939 /nfs/dbraw/zinc/90/09/39/572900939.db2.gz AKFQPVUVKMYZIJ-RXMQYKEDSA-N 0 0 183.182 0.978 10 0 ACAERN COC(C)(C)[C@@H](NN)C1=COCC1 308176708 572900940 /nfs/dbraw/zinc/90/09/40/572900940.db2.gz BDBIQERZVXEMKW-QMMMGPOBSA-N 0 0 186.255 0.548 10 0 ACAERN CNC(=O)c1nc2c(s1)COCC2 75852531 572900955 /nfs/dbraw/zinc/90/09/55/572900955.db2.gz CWIGKJHVZJQMAV-UHFFFAOYSA-N 0 0 198.247 0.575 10 0 ACAERN COCC1(O)CC(C)C1 234620464 572900962 /nfs/dbraw/zinc/90/09/62/572900962.db2.gz YKGKEGIXFSCPHJ-UHFFFAOYSA-N 0 0 130.187 0.794 10 0 ACAERN CNC(=O)c1nc2ccccc2n1O 75852578 572900995 /nfs/dbraw/zinc/90/09/95/572900995.db2.gz OMKLZOQZIHNFNO-UHFFFAOYSA-N 0 0 191.190 0.633 10 0 ACAERN C[N@@H+]1CCCC[C@H](O)[C@H]1CC(=O)[O-] 257621742 572901018 /nfs/dbraw/zinc/90/10/18/572901018.db2.gz YTUKOBZCAZAHHD-SFYZADRCSA-N 0 0 187.239 0.306 10 0 ACAERN CC(C)N1C[C@@H](C(=O)[O-])C[C@@H]([NH3+])C1 250476396 572901030 /nfs/dbraw/zinc/90/10/30/572901030.db2.gz APDYFUXTRRXJLL-JGVFFNPUSA-N 0 0 186.255 0.129 10 0 ACAERN COC(=O)[C@H](C)[C@@H]1CC[C@@H](CO)O1 308177197 572901056 /nfs/dbraw/zinc/90/10/56/572901056.db2.gz AWJQYEPYXHMSTK-CSMHCCOUSA-N 0 0 188.223 0.335 10 0 ACAERN C[N@@H+]1CCCC[C@@H](O)[C@H]1CC(=O)[O-] 257621741 572901061 /nfs/dbraw/zinc/90/10/61/572901061.db2.gz YTUKOBZCAZAHHD-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN COC(=O)c1nnc2ccc(C)nn12 75852362 572901069 /nfs/dbraw/zinc/90/10/69/572901069.db2.gz VUPLMYUCTHHKFX-UHFFFAOYSA-N 0 0 192.178 0.219 10 0 ACAERN COC(C)(C)[C@H](NN)C1=COCC1 308176702 572901093 /nfs/dbraw/zinc/90/10/93/572901093.db2.gz BDBIQERZVXEMKW-MRVPVSSYSA-N 0 0 186.255 0.548 10 0 ACAERN Cc1ccnn2c([C@H](C)O)nnc12 75853116 572901096 /nfs/dbraw/zinc/90/10/96/572901096.db2.gz SOWVORHOEXFFNZ-LURJTMIESA-N 0 0 178.195 0.486 10 0 ACAERN CCOCn1c(OC)nc(C)cc1=O 86254372 572901104 /nfs/dbraw/zinc/90/11/04/572901104.db2.gz VREFETNYKBWFBN-UHFFFAOYSA-N 0 0 198.222 0.554 10 0 ACAERN CNC(=O)c1nnc2sccn12 75852665 572901111 /nfs/dbraw/zinc/90/11/11/572901111.db2.gz PIGPWSFOCFYHFM-UHFFFAOYSA-N 0 0 182.208 0.150 10 0 ACAERN COC(=O)CN[C@@H]1C[C@H](C)[C@@H]1C 308173361 572901949 /nfs/dbraw/zinc/90/19/49/572901949.db2.gz XWFULWITAITIJZ-BIIVOSGPSA-N 0 0 171.240 0.794 10 0 ACAERN CCCC(=O)C[C@H](O)COC(C)=O 308177335 572901157 /nfs/dbraw/zinc/90/11/57/572901157.db2.gz AYBXWKGYJWLWHK-VIFPVBQESA-N 0 0 188.223 0.670 10 0 ACAERN CC[C@H](F)COC(=O)CC(=O)NC 308173599 572902323 /nfs/dbraw/zinc/90/23/23/572902323.db2.gz CICPUVWUXNGQDM-LURJTMIESA-N 0 0 191.202 0.414 10 0 ACAERN CCS(=O)(=O)C[C@@H](C)N1CCC1 308176924 572901212 /nfs/dbraw/zinc/90/12/12/572901212.db2.gz ZNLXSQNXLHGTQI-MRVPVSSYSA-N 0 0 191.296 0.515 10 0 ACAERN CCCNC(=O)N(C)CCCCO 308172936 572901219 /nfs/dbraw/zinc/90/12/19/572901219.db2.gz CBZJJTAXJNKOJO-UHFFFAOYSA-N 0 0 188.271 0.810 10 0 ACAERN CC[C@@H]1C[C@]2(CCC[C@H]2O)C(=O)N1 257621509 572901221 /nfs/dbraw/zinc/90/12/21/572901221.db2.gz ADIGREZZGIDWSH-MRTMQBJTSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1CC[N@H+](C)[C@H](C(=O)[O-])[C@@H](O)C1 257621704 572901231 /nfs/dbraw/zinc/90/12/31/572901231.db2.gz VINNLJWUDCMNDF-CSMHCCOUSA-N 0 0 187.239 0.162 10 0 ACAERN CNC(=O)c1ncc2cnccn12 75852569 572901245 /nfs/dbraw/zinc/90/12/45/572901245.db2.gz UJHCWQVMEZXVCQ-UHFFFAOYSA-N 0 0 176.179 0.089 10 0 ACAERN OCC(CO)COC1CCCCC1 308177480 572902278 /nfs/dbraw/zinc/90/22/78/572902278.db2.gz AZSJAUILQGBLAP-UHFFFAOYSA-N 0 0 188.267 0.937 10 0 ACAERN COc1cc(N)ccc1C(N)=S 75851767 572901259 /nfs/dbraw/zinc/90/12/59/572901259.db2.gz KYWKWRKYYTVKAC-UHFFFAOYSA-N 0 0 182.248 0.912 10 0 ACAERN C[C@H](O)c1ncc2c(=O)[nH]ccn12 75853029 572901263 /nfs/dbraw/zinc/90/12/63/572901263.db2.gz PWVXWRSUSLPNOA-YFKPBYRVSA-N 0 0 179.179 0.076 10 0 ACAERN C[C@H](O)c1nccn1O 75852993 572901272 /nfs/dbraw/zinc/90/12/72/572901272.db2.gz NIQKVEULHQTKTA-BYPYZUCNSA-N 0 0 128.131 0.174 10 0 ACAERN C[C@@H](O)c1nnc2sccn12 75853154 572901287 /nfs/dbraw/zinc/90/12/87/572901287.db2.gz ORRYOUNCXUCZLK-SCSAIBSYSA-N 0 0 169.209 0.844 10 0 ACAERN CCOC(=O)c1cnn(C)c1[C@H](C)O 75853206 572901314 /nfs/dbraw/zinc/90/13/14/572901314.db2.gz LAGHQUKQWKIEKY-LURJTMIESA-N 0 0 198.222 0.650 10 0 ACAERN C[S@](N)(=O)=NCCc1cccnc1 404527856 572901318 /nfs/dbraw/zinc/90/13/18/572901318.db2.gz VJRUEUPIHHWIQR-CYBMUJFWSA-N 0 0 199.279 0.596 10 0 ACAERN CNC(=O)c1ccc(F)c(C(N)=O)c1 75852725 572901348 /nfs/dbraw/zinc/90/13/48/572901348.db2.gz OSCSFHSMYNUPIU-UHFFFAOYSA-N 0 0 196.181 0.284 10 0 ACAERN COC(=O)NOC[C@H]1CCOC1 308173359 572901367 /nfs/dbraw/zinc/90/13/67/572901367.db2.gz XWFHELFHJRBIQE-LURJTMIESA-N 0 0 175.184 0.311 10 0 ACAERN COC(=O)CN[C@@H]1C[C@@H](C)[C@H]1C 308173362 572901385 /nfs/dbraw/zinc/90/13/85/572901385.db2.gz XWFULWITAITIJZ-BWZBUEFSSA-N 0 0 171.240 0.794 10 0 ACAERN C=Cn1ccnc1C(=O)NC 75852564 572901401 /nfs/dbraw/zinc/90/14/01/572901401.db2.gz XGDGVJOLAMWXEH-UHFFFAOYSA-N 0 0 151.169 0.343 10 0 ACAERN CNC(=O)c1ccnn1C1CC1 75852684 572901420 /nfs/dbraw/zinc/90/14/20/572901420.db2.gz ABNUUHKUKPGFTP-UHFFFAOYSA-N 0 0 165.196 0.578 10 0 ACAERN CCOC(=O)c1coc(C(=O)NC)n1 75852711 572901441 /nfs/dbraw/zinc/90/14/41/572901441.db2.gz AYJCCXLYKQMOLE-UHFFFAOYSA-N 0 0 198.178 0.211 10 0 ACAERN C[C@H](O)c1c(N)cnn1C 75853199 572901453 /nfs/dbraw/zinc/90/14/53/572901453.db2.gz IPXXPPJGAORXPJ-BYPYZUCNSA-N 0 0 141.174 0.056 10 0 ACAERN CC(C)[C@H](O)c1nnc2cccnn12 75853802 572901455 /nfs/dbraw/zinc/90/14/55/572901455.db2.gz UFIBPFMWSZANNF-QMMMGPOBSA-N 0 0 192.222 0.814 10 0 ACAERN CC[C@H](C)OC(=O)Cn1cnnn1 308173621 572901463 /nfs/dbraw/zinc/90/14/63/572901463.db2.gz CJCHCCYTVVKVNU-LURJTMIESA-N 0 0 184.199 0.015 10 0 ACAERN CCC[C@@H](NN)c1ncnn1CC 308177964 572901578 /nfs/dbraw/zinc/90/15/78/572901578.db2.gz BDTDATUOPKFYFZ-SSDOTTSWSA-N 0 0 183.259 0.603 10 0 ACAERN COC(=O)NOC[C@@H]1CCOC1 308173360 572901606 /nfs/dbraw/zinc/90/16/06/572901606.db2.gz XWFHELFHJRBIQE-ZCFIWIBFSA-N 0 0 175.184 0.311 10 0 ACAERN C/C=C1\O[C@H](O)[C@@H]2OC(C)(C)O[C@H]12 308177634 572901636 /nfs/dbraw/zinc/90/16/36/572901636.db2.gz BKSUTSJYDIJFCM-ZYKRIREJSA-N 0 0 186.207 0.759 10 0 ACAERN CCCC(=O)COC(=O)[C@@H](O)CC 308177818 572901654 /nfs/dbraw/zinc/90/16/54/572901654.db2.gz GBTWLRCTHVRDCX-QMMMGPOBSA-N 0 0 188.223 0.670 10 0 ACAERN COC[C@H](C)[C@H](C)NC(=O)N(C)C 308177825 572901666 /nfs/dbraw/zinc/90/16/66/572901666.db2.gz BMHODPBZLYHLRK-YUMQZZPRSA-N 0 0 188.271 0.929 10 0 ACAERN CCN(C(=O)[C@@H](O)COC)C1CC1 308173597 572901708 /nfs/dbraw/zinc/90/17/08/572901708.db2.gz CHVIFNGWPNQCTC-QMMMGPOBSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)CN[C@@H]1C[C@H](C)[C@H]1C 308173364 572901711 /nfs/dbraw/zinc/90/17/11/572901711.db2.gz XWFULWITAITIJZ-XLPZGREQSA-N 0 0 171.240 0.794 10 0 ACAERN CCN(C(=O)[C@H](O)COC)C1CC1 308173596 572901790 /nfs/dbraw/zinc/90/17/90/572901790.db2.gz CHVIFNGWPNQCTC-MRVPVSSYSA-N 0 0 187.239 0.005 10 0 ACAERN CCC[C@H](NN)c1ncnn1CC 308177979 572901800 /nfs/dbraw/zinc/90/18/00/572901800.db2.gz BDTDATUOPKFYFZ-ZETCQYMHSA-N 0 0 183.259 0.603 10 0 ACAERN CC[C@@](C)(O)Cc1nc(C)nn1C 689774234 572901837 /nfs/dbraw/zinc/90/18/37/572901837.db2.gz SIQULVSXWNPLKK-SECBINFHSA-N 0 0 183.255 0.827 10 0 ACAERN CCCOc1cnn(CC(N)=S)c1 308177447 572901926 /nfs/dbraw/zinc/90/19/26/572901926.db2.gz FYTMEGCIUWUVKP-UHFFFAOYSA-N 0 0 199.279 0.958 10 0 ACAERN COC(=O)C[C@H](C)NC(=O)C(C)C 308177866 572902301 /nfs/dbraw/zinc/90/23/01/572902301.db2.gz GCRMSZCWAWGRDZ-ZETCQYMHSA-N 0 0 187.239 0.710 10 0 ACAERN Cc1cc(N(C)C)c2nnc(C)n2n1 75838707 572902302 /nfs/dbraw/zinc/90/23/02/572902302.db2.gz GOSGDDHPUUZRHX-UHFFFAOYSA-N 0 0 191.238 0.807 10 0 ACAERN CN1CCCC=C[C@@H](CO)CC1=O 308174058 572902184 /nfs/dbraw/zinc/90/21/84/572902184.db2.gz YQMGOIBTVHZHCM-SECBINFHSA-N 0 0 183.251 0.793 10 0 ACAERN CO[C@H]1CCc2c(ncn2C)C1 75838441 572902209 /nfs/dbraw/zinc/90/22/09/572902209.db2.gz QGSGYWCFJMDWPW-ZETCQYMHSA-N 0 0 166.224 0.924 10 0 ACAERN C/C=C/C=C\C(=O)N1C[C@@H](O)CO1 308181376 572902240 /nfs/dbraw/zinc/90/22/40/572902240.db2.gz HITMXPWHLWGIHM-YJVJKBGNSA-N 0 0 183.207 0.253 10 0 ACAERN C/C=C1\O[C@H](O)[C@@H]2OC(C)(C)O[C@@H]12 308177629 572902244 /nfs/dbraw/zinc/90/22/44/572902244.db2.gz BKSUTSJYDIJFCM-RSFZYLSXSA-N 0 0 186.207 0.759 10 0 ACAERN C[C@@]1(O)CCN(c2nccc(N)n2)C1 235395969 572902267 /nfs/dbraw/zinc/90/22/67/572902267.db2.gz RCEIBUIKYJVPLU-SECBINFHSA-N 0 0 194.238 0.020 10 0 ACAERN CC(C)[C@@H]([NH3+])c1c(C(=O)[O-])cnn1C 75854375 572902270 /nfs/dbraw/zinc/90/22/70/572902270.db2.gz UAKGFYSCNMZFLT-SSDOTTSWSA-N 0 0 197.238 0.774 10 0 ACAERN CC(C)[C@H]([NH3+])c1c(C(=O)[O-])cnn1C 75854374 572902438 /nfs/dbraw/zinc/90/24/38/572902438.db2.gz UAKGFYSCNMZFLT-ZETCQYMHSA-N 0 0 197.238 0.774 10 0 ACAERN COc1c2c(nn3cnnc13)CCC2 75838514 572902445 /nfs/dbraw/zinc/90/24/45/572902445.db2.gz XGPAXIPMCCQLHY-UHFFFAOYSA-N 0 0 190.206 0.622 10 0 ACAERN COC[C@@H](C)[C@@H](C)NC(=O)N(C)C 308177813 572902452 /nfs/dbraw/zinc/90/24/52/572902452.db2.gz BMHODPBZLYHLRK-HTQZYQBOSA-N 0 0 188.271 0.929 10 0 ACAERN CC/C=C\C(=O)N(C)C[C@H](C)O 308177574 572902468 /nfs/dbraw/zinc/90/24/68/572902468.db2.gz ZYAIXVMTHPABSH-SLGIHZDVSA-N 0 0 171.240 0.792 10 0 ACAERN CC(C)[C@@H](O)c1nnc2n(C)ccn12 75853829 572902529 /nfs/dbraw/zinc/90/25/29/572902529.db2.gz MAEQDFSCIFPLQP-SSDOTTSWSA-N 0 0 194.238 0.757 10 0 ACAERN CCN(C)C(=O)N(C)CC(C)(C)O 86273955 572902539 /nfs/dbraw/zinc/90/25/39/572902539.db2.gz RDMJANCFXVVBPQ-UHFFFAOYSA-N 0 0 188.271 0.761 10 0 ACAERN CC[C@](C)(O)Cc1nc(C)nn1C 689774236 572902568 /nfs/dbraw/zinc/90/25/68/572902568.db2.gz SIQULVSXWNPLKK-VIFPVBQESA-N 0 0 183.255 0.827 10 0 ACAERN COC(=O)CN[C@@H]1C[C@@H](C)[C@@H]1C 308173363 572902575 /nfs/dbraw/zinc/90/25/75/572902575.db2.gz XWFULWITAITIJZ-GJMOJQLCSA-N 0 0 171.240 0.794 10 0 ACAERN COCC(=O)C=C(O)C1CCC1 379110020 572902661 /nfs/dbraw/zinc/90/26/61/572902661.db2.gz UDPUKXQGAYUSLS-UHFFFAOYSA-N 0 0 170.208 0.961 10 0 ACAERN CSCCCn1c(C)noc1=O 308177583 572902706 /nfs/dbraw/zinc/90/27/06/572902706.db2.gz ZYMLKTHWXYREFC-UHFFFAOYSA-N 0 0 188.252 0.898 10 0 ACAERN CCN(Cc1ncon1)CC(C)(C)O 86274846 572903204 /nfs/dbraw/zinc/90/32/04/572903204.db2.gz WMMSTDDEPGQDKU-UHFFFAOYSA-N 0 0 199.254 0.662 10 0 ACAERN CCN1CCN(CC(=O)C(C)C)CC1 86276289 572902857 /nfs/dbraw/zinc/90/28/57/572902857.db2.gz IXJOPWSFFAFSMS-UHFFFAOYSA-N 0 0 198.310 0.849 10 0 ACAERN COC[C@H](C)[C@@H](C)NC(=O)N(C)C 308177817 572902872 /nfs/dbraw/zinc/90/28/72/572902872.db2.gz BMHODPBZLYHLRK-JGVFFNPUSA-N 0 0 188.271 0.929 10 0 ACAERN CC[C@@H](C)OC(=O)Cn1cnnn1 308173622 572902939 /nfs/dbraw/zinc/90/29/39/572902939.db2.gz CJCHCCYTVVKVNU-ZCFIWIBFSA-N 0 0 184.199 0.015 10 0 ACAERN CC/C=C/C(=O)N[C@@H](CC)C(N)=O 308173641 572902969 /nfs/dbraw/zinc/90/29/69/572902969.db2.gz CKCYRTVGJSWKCA-XPPMVYLVSA-N 0 0 184.239 0.333 10 0 ACAERN CCOC(=O)C[C@@H](O)n1cccc1 308174032 572903090 /nfs/dbraw/zinc/90/30/90/572903090.db2.gz YOXIFYSSQZGSAB-MRVPVSSYSA-N 0 0 183.207 0.932 10 0 ACAERN COC[C@@H](C)[C@H](C)NC(=O)N(C)C 308177821 572903111 /nfs/dbraw/zinc/90/31/11/572903111.db2.gz BMHODPBZLYHLRK-SFYZADRCSA-N 0 0 188.271 0.929 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@H+](C)CC(C)(C)O 86274068 572903142 /nfs/dbraw/zinc/90/31/42/572903142.db2.gz SPOUGRMFOLWSTK-ZETCQYMHSA-N 0 0 189.255 0.552 10 0 ACAERN O=C(OCCF)c1cc[n+]([O-])cc1 308178049 572903189 /nfs/dbraw/zinc/90/31/89/572903189.db2.gz DPFQRKFHHGSSGY-UHFFFAOYSA-N 0 0 185.154 0.446 10 0 ACAERN C[C@@H](O)C(=O)OC[C@@H]1CC1(C)C 308177609 572903227 /nfs/dbraw/zinc/90/32/27/572903227.db2.gz ZZQGOBXJXHJODU-RQJHMYQMSA-N 0 0 172.224 0.957 10 0 ACAERN C[C@H](CC(=O)[O-])[N@H+](C)CC(C)(C)O 86274069 572903251 /nfs/dbraw/zinc/90/32/51/572903251.db2.gz SPOUGRMFOLWSTK-SSDOTTSWSA-N 0 0 189.255 0.552 10 0 ACAERN CC/C=C\C(=O)N[C@@H](CC)C(N)=O 308173639 572903317 /nfs/dbraw/zinc/90/33/17/572903317.db2.gz CKCYRTVGJSWKCA-RBSILHGTSA-N 0 0 184.239 0.333 10 0 ACAERN N#CNCCCC(=O)NC1CC1 86276016 572903360 /nfs/dbraw/zinc/90/33/60/572903360.db2.gz KBGUBZCISLVLML-UHFFFAOYSA-N 0 0 167.212 0.116 10 0 ACAERN CO[C@@H]1CCc2c(ncn2C)C1 75838442 572903393 /nfs/dbraw/zinc/90/33/93/572903393.db2.gz QGSGYWCFJMDWPW-SSDOTTSWSA-N 0 0 166.224 0.924 10 0 ACAERN CC(C)C(=O)c1nnc2n1CCNC2 75854672 572903383 /nfs/dbraw/zinc/90/33/83/572903383.db2.gz AQPBIOVLPJAZPZ-UHFFFAOYSA-N 0 0 194.238 0.220 10 0 ACAERN O=C(CCNCC(F)F)NC1CC1 86275851 572903422 /nfs/dbraw/zinc/90/34/22/572903422.db2.gz IOISGAAVPXVTIO-UHFFFAOYSA-N 0 0 192.209 0.510 10 0 ACAERN C[NH+](C)C[C@@H](O)CC(C)(C)C(=O)[O-] 308180215 572903485 /nfs/dbraw/zinc/90/34/85/572903485.db2.gz CDZKOJUMJQXNPV-ZETCQYMHSA-N 0 0 189.255 0.410 10 0 ACAERN C=CC(=O)N(CC)CC(C)(C)O 86273737 572903504 /nfs/dbraw/zinc/90/35/04/572903504.db2.gz FFOTYZBWINKYMU-UHFFFAOYSA-N 0 0 171.240 0.792 10 0 ACAERN COC(C)(C)O[C@H](CO)[C@H](C)CO 308178900 572903565 /nfs/dbraw/zinc/90/35/65/572903565.db2.gz BPPNBZSVEWXIPO-HTQZYQBOSA-N 0 0 192.255 0.375 10 0 ACAERN CC(C)CONCc1cnn(C)n1 308178601 572903587 /nfs/dbraw/zinc/90/35/87/572903587.db2.gz BQDBSKPQIXXRSX-UHFFFAOYSA-N 0 0 184.243 0.492 10 0 ACAERN CSc1nnc(C(N)=O)n1C1CC1 75847518 572905094 /nfs/dbraw/zinc/90/50/94/572905094.db2.gz UUTQQPQXEZIOHB-UHFFFAOYSA-N 0 0 198.251 0.434 10 0 ACAERN CC(=O)CC(=O)N(C)CC(C)(C)O 86275408 572904052 /nfs/dbraw/zinc/90/40/52/572904052.db2.gz IANJZYJHUWIHLD-UHFFFAOYSA-N 0 0 187.239 0.195 10 0 ACAERN Cc1ccc2nnc(C)n2n1 75838691 572904073 /nfs/dbraw/zinc/90/40/73/572904073.db2.gz BYUHLSDMNPSMLD-UHFFFAOYSA-N 0 0 148.169 0.741 10 0 ACAERN CC(C)C(=O)CN(CCO)C1CC1 86276613 572904084 /nfs/dbraw/zinc/90/40/84/572904084.db2.gz BPJJIIWOCNJLAT-UHFFFAOYSA-N 0 0 185.267 0.668 10 0 ACAERN CC(C)C(=O)CN1CCC[C@@H]1C(N)=O 86276495 572904114 /nfs/dbraw/zinc/90/41/14/572904114.db2.gz HMXGYEOTKPTSDW-MRVPVSSYSA-N 0 0 198.266 0.161 10 0 ACAERN CO[C@H](C)Cn1cc(C(N)=S)cn1 308179034 572904211 /nfs/dbraw/zinc/90/42/11/572904211.db2.gz BRTQOARSYMKVLA-ZCFIWIBFSA-N 0 0 199.279 0.552 10 0 ACAERN CCOCC[C@@H](O)c1cn(C)cn1 308179269 572904247 /nfs/dbraw/zinc/90/42/47/572904247.db2.gz GMVSNTAAMUVHPU-SECBINFHSA-N 0 0 184.239 0.880 10 0 ACAERN CCn1cnc([C@@H](O)CCCO)c1 308179703 572905102 /nfs/dbraw/zinc/90/51/02/572905102.db2.gz GQOFYJNBJFKWGV-VIFPVBQESA-N 0 0 184.239 0.709 10 0 ACAERN Cn1cnc(OCC(C)(C)CO)c1 308179780 572904300 /nfs/dbraw/zinc/90/43/00/572904300.db2.gz GTIAGQZHDSWKKN-UHFFFAOYSA-N 0 0 184.239 0.817 10 0 ACAERN C[N@H+](C/C=C/C(=O)[O-])CC(C)(C)O 86274103 572904326 /nfs/dbraw/zinc/90/43/26/572904326.db2.gz MWCXNCLNXZHUKJ-SNAWJCMRSA-N 0 0 187.239 0.330 10 0 ACAERN CCCC(=O)NCCC(=O)NC1CC1 86276264 572904351 /nfs/dbraw/zinc/90/43/51/572904351.db2.gz UDNZJWKSVNPOSX-UHFFFAOYSA-N 0 0 198.266 0.571 10 0 ACAERN CCON(C)C(=O)[C@@H](O)C(C)(C)C 308179294 572905105 /nfs/dbraw/zinc/90/51/05/572905105.db2.gz FHLXPXPRKHWUSD-SSDOTTSWSA-N 0 0 189.255 0.803 10 0 ACAERN [NH3+]CCCc1cncc(C(=O)[O-])c1 75845690 572904367 /nfs/dbraw/zinc/90/43/67/572904367.db2.gz VIOZZSDWJLDSQC-UHFFFAOYSA-N 0 0 180.207 0.671 10 0 ACAERN C[NH+](C)C[C@H](O)CC(C)(C)C(=O)[O-] 308180214 572904412 /nfs/dbraw/zinc/90/44/12/572904412.db2.gz CDZKOJUMJQXNPV-SSDOTTSWSA-N 0 0 189.255 0.410 10 0 ACAERN C=CC(=O)NCCCC(=O)NC1CC1 86275861 572904429 /nfs/dbraw/zinc/90/44/29/572904429.db2.gz XUWVBYPFBWGMDC-UHFFFAOYSA-N 0 0 196.250 0.347 10 0 ACAERN CN(C)C(=O)N(C)CC(C)(C)O 86273968 572904471 /nfs/dbraw/zinc/90/44/71/572904471.db2.gz KPXZYRIKKOXJKN-UHFFFAOYSA-N 0 0 174.244 0.371 10 0 ACAERN CCCC(=O)C[C@H](O)C(=O)OCC 308178796 572904480 /nfs/dbraw/zinc/90/44/80/572904480.db2.gz BUVOCAIDROKVMZ-QMMMGPOBSA-N 0 0 188.223 0.670 10 0 ACAERN CC(C)(C)n1ccnc1C(N)=O 75847366 572904492 /nfs/dbraw/zinc/90/44/92/572904492.db2.gz CAKHCQXVEFVLCH-UHFFFAOYSA-N 0 0 167.212 0.737 10 0 ACAERN NC(=O)c1nc2ccc(N)cc2s1 75847375 572904522 /nfs/dbraw/zinc/90/45/22/572904522.db2.gz KZCIHNKXHJDTMH-UHFFFAOYSA-N 0 0 193.231 0.977 10 0 ACAERN Cn1ncc([C@H](CC2CC2)NN)n1 308178488 572904523 /nfs/dbraw/zinc/90/45/23/572904523.db2.gz GGYNYCJPFCZKHF-ZETCQYMHSA-N 0 0 181.243 0.120 10 0 ACAERN CSc1nnc(C(C)(C)O)n1C 75846087 572904546 /nfs/dbraw/zinc/90/45/46/572904546.db2.gz ILPUHTGABXKSTO-UHFFFAOYSA-N 0 0 187.268 0.764 10 0 ACAERN CCn1ncnc1[C@@H](O)CCCO 308178232 572904573 /nfs/dbraw/zinc/90/45/73/572904573.db2.gz BJLVGTQJEIGIBM-ZETCQYMHSA-N 0 0 185.227 0.104 10 0 ACAERN CCCn1ncnc1[C@H](O)C(F)F 308178226 572904577 /nfs/dbraw/zinc/90/45/77/572904577.db2.gz BJJOKGKIXSLWPC-RXMQYKEDSA-N 0 0 191.181 0.987 10 0 ACAERN Cn1ncc2ccc(F)c(C(N)=O)c21 75847554 572904597 /nfs/dbraw/zinc/90/45/97/572904597.db2.gz IPDWEGHPSAYKHL-UHFFFAOYSA-N 0 0 193.181 0.811 10 0 ACAERN OCc1nc2ccccc2n1O 75844649 572904605 /nfs/dbraw/zinc/90/46/05/572904605.db2.gz LQJLAMVZVJXTAB-UHFFFAOYSA-N 0 0 164.164 0.766 10 0 ACAERN CCOCC[C@H](O)c1cn(C)cn1 308179271 572904627 /nfs/dbraw/zinc/90/46/27/572904627.db2.gz GMVSNTAAMUVHPU-VIFPVBQESA-N 0 0 184.239 0.880 10 0 ACAERN CCOCCOC(=O)C[C@H](C)OC 308178590 572904637 /nfs/dbraw/zinc/90/46/37/572904637.db2.gz DYCHORSQQUTDAS-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN CCCNC(=O)N(C)CC(C)(C)O 86273974 572904643 /nfs/dbraw/zinc/90/46/43/572904643.db2.gz HECRHRZJAKIYBM-UHFFFAOYSA-N 0 0 188.271 0.809 10 0 ACAERN CC(C)(O)c1ncc2c(=O)[nH]ccn12 75846035 572904682 /nfs/dbraw/zinc/90/46/82/572904682.db2.gz HQWOQFVSASRTSI-UHFFFAOYSA-N 0 0 193.206 0.250 10 0 ACAERN Cc1cc(C)c2nnc(CO)n2n1 75844703 572904698 /nfs/dbraw/zinc/90/46/98/572904698.db2.gz WIZUBYIBRCNJFN-UHFFFAOYSA-N 0 0 178.195 0.233 10 0 ACAERN CCOC(=O)N(C)CC(C)(C)O 86273977 572904717 /nfs/dbraw/zinc/90/47/17/572904717.db2.gz QGECZELMQXAJAV-UHFFFAOYSA-N 0 0 175.228 0.846 10 0 ACAERN CC(C)C(=O)CN1CCC[C@H]1C(N)=O 86276496 572904721 /nfs/dbraw/zinc/90/47/21/572904721.db2.gz HMXGYEOTKPTSDW-QMMMGPOBSA-N 0 0 198.266 0.161 10 0 ACAERN C[C@H](O)CCn1cc(C(N)=S)cn1 308179841 572904737 /nfs/dbraw/zinc/90/47/37/572904737.db2.gz BYBUMLYFTFLDJO-LURJTMIESA-N 0 0 199.279 0.288 10 0 ACAERN CO[C@@H]1CCc2c(nc(CO)n2C)C1 75844668 572904818 /nfs/dbraw/zinc/90/48/18/572904818.db2.gz MPMJJIJCKPYHQM-SSDOTTSWSA-N 0 0 196.250 0.416 10 0 ACAERN CCCn1ncnc1[C@@H](O)C(F)F 308178228 572904827 /nfs/dbraw/zinc/90/48/27/572904827.db2.gz BJJOKGKIXSLWPC-YFKPBYRVSA-N 0 0 191.181 0.987 10 0 ACAERN C=Cn1ccnc1C(N)=O 75847419 572904839 /nfs/dbraw/zinc/90/48/39/572904839.db2.gz LPWGMNGFAYKXRZ-UHFFFAOYSA-N 0 0 137.142 0.083 10 0 ACAERN O=C(Cn1nccn1)OCC1CC1 308179911 572904926 /nfs/dbraw/zinc/90/49/26/572904926.db2.gz FPOIQWRTPAPVSE-UHFFFAOYSA-N 0 0 181.195 0.231 10 0 ACAERN Cn1c(CO)nnc1-c1ccccn1 75844696 572904935 /nfs/dbraw/zinc/90/49/35/572904935.db2.gz UAWSHYBYILOGNN-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN COc1cc(C)nn2c(C=O)nnc12 75844272 572904953 /nfs/dbraw/zinc/90/49/53/572904953.db2.gz BEOORTWMUIOVJG-UHFFFAOYSA-N 0 0 192.178 0.254 10 0 ACAERN NC(=O)c1nc2c(s1)COCC2 75847384 572904981 /nfs/dbraw/zinc/90/49/81/572904981.db2.gz AGMUVOGFXNSGPR-UHFFFAOYSA-N 0 0 184.220 0.315 10 0 ACAERN NC(=O)c1nc2ccccc2n1O 75847437 572904988 /nfs/dbraw/zinc/90/49/88/572904988.db2.gz QPDWLTYQALGDFH-UHFFFAOYSA-N 0 0 177.163 0.373 10 0 ACAERN CO[C@@H](C)Cn1cc(C(N)=S)cn1 308179029 572905022 /nfs/dbraw/zinc/90/50/22/572905022.db2.gz BRTQOARSYMKVLA-LURJTMIESA-N 0 0 199.279 0.552 10 0 ACAERN CO[C@H]1CCc2c(nc(C=O)n2C)C1 75844222 572905058 /nfs/dbraw/zinc/90/50/58/572905058.db2.gz LPKSLKXNGKMXOP-ZETCQYMHSA-N 0 0 194.234 0.736 10 0 ACAERN COC1(C[NH2+]CC(=O)[O-])CCCC1 308179986 572905078 /nfs/dbraw/zinc/90/50/78/572905078.db2.gz XSFMIFRUQRTXGG-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN CC(C)C(=O)CN(C)CCO 86276511 572905079 /nfs/dbraw/zinc/90/50/79/572905079.db2.gz FOLWPWXTGUEPBT-UHFFFAOYSA-N 0 0 159.229 0.136 10 0 ACAERN C[C@@H](O)CCn1cc(C(N)=S)cn1 308179844 572905195 /nfs/dbraw/zinc/90/51/95/572905195.db2.gz BYBUMLYFTFLDJO-ZCFIWIBFSA-N 0 0 199.279 0.288 10 0 ACAERN NC(=O)c1ncc(-c2ccncc2)o1 75847580 572905211 /nfs/dbraw/zinc/90/52/11/572905211.db2.gz JSVBWVIADADYAM-UHFFFAOYSA-N 0 0 189.174 0.836 10 0 ACAERN COC(=O)CN(C)c1nccnc1C 214271624 572905218 /nfs/dbraw/zinc/90/52/18/572905218.db2.gz ITWWYZMVVQEFIN-UHFFFAOYSA-N 0 0 195.222 0.394 10 0 ACAERN CN(C)c1cccc(C(N)=O)c1F 75847319 572905238 /nfs/dbraw/zinc/90/52/38/572905238.db2.gz ZVNAEGCUCBRWCH-UHFFFAOYSA-N 0 0 182.198 0.991 10 0 ACAERN CN(Cc1ncno1)CC(C)(C)O 86274403 572905248 /nfs/dbraw/zinc/90/52/48/572905248.db2.gz OTKGEJKSATUGNH-UHFFFAOYSA-N 0 0 185.227 0.272 10 0 ACAERN O[C@H](Cn1cnnc1)CC(F)(F)F 308178657 572905263 /nfs/dbraw/zinc/90/52/63/572905263.db2.gz FDMGTDYRFZOOEU-YFKPBYRVSA-N 0 0 195.144 0.591 10 0 ACAERN Cn1ncc(C(=O)[O-])c1CCC[NH3+] 75845797 572905275 /nfs/dbraw/zinc/90/52/75/572905275.db2.gz IOUNAMINGTUNDV-UHFFFAOYSA-N 0 0 183.211 0.010 10 0 ACAERN OCc1nnc2sccn12 75844724 572905280 /nfs/dbraw/zinc/90/52/80/572905280.db2.gz GWVCANNTDATHJP-UHFFFAOYSA-N 0 0 155.182 0.283 10 0 ACAERN CCn1ncnc1[C@H](O)CCCO 308178230 572905287 /nfs/dbraw/zinc/90/52/87/572905287.db2.gz BJLVGTQJEIGIBM-SSDOTTSWSA-N 0 0 185.227 0.104 10 0 ACAERN Cn1c(CO)nc2cc(O)ccc21 75844653 572905322 /nfs/dbraw/zinc/90/53/22/572905322.db2.gz VYOPAITUTHJVAG-UHFFFAOYSA-N 0 0 178.191 0.771 10 0 ACAERN Cn1c(C(N)=O)nc2ccc(O)cc21 75847443 572906502 /nfs/dbraw/zinc/90/65/02/572906502.db2.gz KBIGDHLBVHTZCG-UHFFFAOYSA-N 0 0 191.190 0.378 10 0 ACAERN C[C@](O)(c1nc[nH]n1)C(F)(F)F 75846470 572905327 /nfs/dbraw/zinc/90/53/27/572905327.db2.gz YUKPJOCGVLBOME-BYPYZUCNSA-N 0 0 181.117 0.575 10 0 ACAERN C[C@](O)(c1nccn1O)C(F)(F)F 75846424 572905339 /nfs/dbraw/zinc/90/53/39/572905339.db2.gz AJTYLIVKJVUEQD-YFKPBYRVSA-N 0 0 196.128 0.890 10 0 ACAERN CCN(Cc1ncno1)CC(C)(C)O 86274759 572905380 /nfs/dbraw/zinc/90/53/80/572905380.db2.gz WZIHNJYNLWIJMY-UHFFFAOYSA-N 0 0 199.254 0.662 10 0 ACAERN C[C@@]1(O)CCN(c2ncccc2N)C1 235396466 572905381 /nfs/dbraw/zinc/90/53/81/572905381.db2.gz LLQZLOFXIVNDJP-SNVBAGLBSA-N 0 0 193.250 0.625 10 0 ACAERN OCc1nccn1-c1ccccn1 75844651 572905462 /nfs/dbraw/zinc/90/54/62/572905462.db2.gz BIWLAFRTQVBMQJ-UHFFFAOYSA-N 0 0 175.191 0.760 10 0 ACAERN COC(C)(C)O[C@@H](CO)[C@H](C)CO 308178902 572905490 /nfs/dbraw/zinc/90/54/90/572905490.db2.gz BPPNBZSVEWXIPO-SFYZADRCSA-N 0 0 192.255 0.375 10 0 ACAERN COCCCn1nccc1[C@H](C)O 308179825 572905511 /nfs/dbraw/zinc/90/55/11/572905511.db2.gz GUFNAKGMZFWNHQ-QMMMGPOBSA-N 0 0 184.239 0.973 10 0 ACAERN COCCN(C)CC(=O)C(C)C 86276385 572905532 /nfs/dbraw/zinc/90/55/32/572905532.db2.gz UKPINXMOIPXZTP-UHFFFAOYSA-N 0 0 173.256 0.790 10 0 ACAERN C[C@@](O)(c1nccn1O)C(F)(F)F 75846423 572905556 /nfs/dbraw/zinc/90/55/56/572905556.db2.gz AJTYLIVKJVUEQD-RXMQYKEDSA-N 0 0 196.128 0.890 10 0 ACAERN CCOC(=O)c1nc(CN)oc1C 75844960 572905584 /nfs/dbraw/zinc/90/55/84/572905584.db2.gz NLPIXORLXLTHAQ-UHFFFAOYSA-N 0 0 184.195 0.618 10 0 ACAERN Cn1c(CO)nc2ccc(O)cc21 75844654 572905662 /nfs/dbraw/zinc/90/56/62/572905662.db2.gz VZMXSXRVYMZDNJ-UHFFFAOYSA-N 0 0 178.191 0.771 10 0 ACAERN CCOC(=O)c1nc(CO)oc1C 75844776 572905705 /nfs/dbraw/zinc/90/57/05/572905705.db2.gz DJFAQJYRYXFYBO-UHFFFAOYSA-N 0 0 185.179 0.652 10 0 ACAERN CCN(CC(C)(C)O)C(=O)N(C)C 86273986 572905708 /nfs/dbraw/zinc/90/57/08/572905708.db2.gz BAUSPSXSTDOYBJ-UHFFFAOYSA-N 0 0 188.271 0.761 10 0 ACAERN CCn1cnc([C@H](O)CCCO)c1 308179701 572905735 /nfs/dbraw/zinc/90/57/35/572905735.db2.gz GQOFYJNBJFKWGV-SECBINFHSA-N 0 0 184.239 0.709 10 0 ACAERN C[C@@]1(O)CCN(c2nncs2)C1 235397897 572905759 /nfs/dbraw/zinc/90/57/59/572905759.db2.gz QIVKTZHOXHWOTK-SSDOTTSWSA-N 0 0 185.252 0.499 10 0 ACAERN Cn1cc2ccc(F)c(C(N)=O)c2n1 75847555 572905770 /nfs/dbraw/zinc/90/57/70/572905770.db2.gz FDNTUWCQUCAPFZ-UHFFFAOYSA-N 0 0 193.181 0.811 10 0 ACAERN Cc1ccc2nnc(C(C)(C)O)n2n1 75846080 572905815 /nfs/dbraw/zinc/90/58/15/572905815.db2.gz NSDOLMYLSOVGLU-UHFFFAOYSA-N 0 0 192.222 0.660 10 0 ACAERN Cn1cnnc1[C@@](C)(O)C(F)(F)F 75846447 572905820 /nfs/dbraw/zinc/90/58/20/572905820.db2.gz AUVZISNPJCBJCY-RXMQYKEDSA-N 0 0 195.144 0.585 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1C(N)=[NH2+] 75848017 572905827 /nfs/dbraw/zinc/90/58/27/572905827.db2.gz MFZKPYGPFPGNMA-UHFFFAOYSA-N 0 0 178.191 0.977 10 0 ACAERN CO[C@H]1CCc2c(nc(CO)n2C)C1 75844669 572905831 /nfs/dbraw/zinc/90/58/31/572905831.db2.gz MPMJJIJCKPYHQM-ZETCQYMHSA-N 0 0 196.250 0.416 10 0 ACAERN COC(=O)c1ccc(F)c(C(N)=O)c1 75847620 572905840 /nfs/dbraw/zinc/90/58/40/572905840.db2.gz SHTZTGQQDHHDGC-UHFFFAOYSA-N 0 0 197.165 0.711 10 0 ACAERN NC(=O)c1ncc2c(Cl)nccn12 75847425 572905869 /nfs/dbraw/zinc/90/58/69/572905869.db2.gz AQRXFIYIBHEROO-UHFFFAOYSA-N 0 0 196.597 0.482 10 0 ACAERN CC(C)(C)n1nccc1C(N)=O 75847566 572905882 /nfs/dbraw/zinc/90/58/82/572905882.db2.gz NFWAUIFXKZGOJZ-UHFFFAOYSA-N 0 0 167.212 0.737 10 0 ACAERN Cc1nc(C(N)=O)n2ccccc12 75847435 572905888 /nfs/dbraw/zinc/90/58/88/572905888.db2.gz GAGQPTXLWASHIJ-UHFFFAOYSA-N 0 0 175.191 0.742 10 0 ACAERN NC(=O)c1ccnn1C1CC1 75847562 572905892 /nfs/dbraw/zinc/90/58/92/572905892.db2.gz QXNNQUVSICJTJU-UHFFFAOYSA-N 0 0 151.169 0.317 10 0 ACAERN CCOC(=O)c1coc(CCO)n1 75864570 572909224 /nfs/dbraw/zinc/90/92/24/572909224.db2.gz DLVLNEJOABCCTO-UHFFFAOYSA-N 0 0 185.179 0.386 10 0 ACAERN Cc1nc(C(N)=O)n(C)c1C 75847418 572905898 /nfs/dbraw/zinc/90/58/98/572905898.db2.gz AFAOYEOGIOISJH-UHFFFAOYSA-N 0 0 153.185 0.136 10 0 ACAERN NC(=O)c1cc(CO)ccc1F 75844793 572905923 /nfs/dbraw/zinc/90/59/23/572905923.db2.gz HQOKUSINJGOLSW-UHFFFAOYSA-N 0 0 169.155 0.417 10 0 ACAERN Nc1c[nH]c(C(=O)NCCCF)c1 308180426 572905940 /nfs/dbraw/zinc/90/59/40/572905940.db2.gz GYWDELANGCMCOS-UHFFFAOYSA-N 0 0 185.202 0.686 10 0 ACAERN NC(=O)c1ccc(F)c(C(N)=O)c1 75847614 572905984 /nfs/dbraw/zinc/90/59/84/572905984.db2.gz CWVQRAKBLCKUAR-UHFFFAOYSA-N 0 0 182.154 0.024 10 0 ACAERN COC(=O)c1ccc(C)c(C(N)=O)c1 75847632 572906021 /nfs/dbraw/zinc/90/60/21/572906021.db2.gz HCRYFPJOQSYVPC-UHFFFAOYSA-N 0 0 193.202 0.881 10 0 ACAERN Cn1c(CO)nc2c1CCCC2 75844667 572906027 /nfs/dbraw/zinc/90/60/27/572906027.db2.gz XYYAVNLZGHDMGR-UHFFFAOYSA-N 0 0 166.224 0.791 10 0 ACAERN CCOCOC(=O)[C@H](O)C(C)(C)C 308180762 572906037 /nfs/dbraw/zinc/90/60/37/572906037.db2.gz GFPMIAYGQUUWJR-ZETCQYMHSA-N 0 0 190.239 0.931 10 0 ACAERN NC(=O)c1ncc2ccccn12 75847421 572906042 /nfs/dbraw/zinc/90/60/42/572906042.db2.gz DEJDPCGXYWQAQI-UHFFFAOYSA-N 0 0 161.164 0.433 10 0 ACAERN O=C(CCOCC(F)(F)F)N1CC1 308181142 572906047 /nfs/dbraw/zinc/90/60/47/572906047.db2.gz GNZOMQRJZWSVOF-UHFFFAOYSA-N 0 0 197.156 0.798 10 0 ACAERN CCOC(=O)c1cncc(C(N)=O)c1 75847356 572906094 /nfs/dbraw/zinc/90/60/94/572906094.db2.gz VVFIOQNPCIDYQK-UHFFFAOYSA-N 0 0 194.190 0.357 10 0 ACAERN CCOC(=O)c1cncc(CCO)c1 75856889 572909733 /nfs/dbraw/zinc/90/97/33/572909733.db2.gz WTGGTXAZQAMLPR-UHFFFAOYSA-N 0 0 195.218 0.793 10 0 ACAERN OCc1ccc(OC2CCC2)nn1 50520872 572906103 /nfs/dbraw/zinc/90/61/03/572906103.db2.gz GFBLSPNSPSUNBD-UHFFFAOYSA-N 0 0 180.207 0.900 10 0 ACAERN CCOC(=O)c1coc([C@@H](C)N)n1 75845381 572906104 /nfs/dbraw/zinc/90/61/04/572906104.db2.gz BSHIKTOYZWDDTP-RXMQYKEDSA-N 0 0 184.195 0.871 10 0 ACAERN CCOC(=O)c1coc([C@H](C)N)n1 75845382 572906124 /nfs/dbraw/zinc/90/61/24/572906124.db2.gz BSHIKTOYZWDDTP-YFKPBYRVSA-N 0 0 184.195 0.871 10 0 ACAERN Cc1ccnn2c(C(C)(C)O)nnc12 75846079 572906156 /nfs/dbraw/zinc/90/61/56/572906156.db2.gz QPUYJHDAALWYKO-UHFFFAOYSA-N 0 0 192.222 0.660 10 0 ACAERN OCc1ncc2c(Cl)nccn12 75844640 572906168 /nfs/dbraw/zinc/90/61/68/572906168.db2.gz AYGSHTBLDRKTLH-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)SCC[NH3+] 86294204 572906192 /nfs/dbraw/zinc/90/61/92/572906192.db2.gz QPEJAIGZQGIHLH-PHDIDXHHSA-N 0 0 177.269 0.788 10 0 ACAERN O=c1ccnc(N2CCSCC2)[nH]1 57330859 572906202 /nfs/dbraw/zinc/90/62/02/572906202.db2.gz BHKQPFUQHHNRRB-UHFFFAOYSA-N 0 0 197.263 0.323 10 0 ACAERN [NH3+]CCCc1nc(C(=O)[O-])co1 75845824 572906210 /nfs/dbraw/zinc/90/62/10/572906210.db2.gz KEIJDBCZRWUJLB-UHFFFAOYSA-N 0 0 170.168 0.264 10 0 ACAERN O[C@@H](c1ccncc1)c1ncccn1 75871127 572907581 /nfs/dbraw/zinc/90/75/81/572907581.db2.gz XKBJORLMMQIPHN-VIFPVBQESA-N 0 0 187.202 0.953 10 0 ACAERN CC(C)(C)OCCN1C[C@H](O)CO1 308183611 572906217 /nfs/dbraw/zinc/90/62/17/572906217.db2.gz ILPWAKIXJKLAJE-QMMMGPOBSA-N 0 0 189.255 0.410 10 0 ACAERN CCOC(=O)c1coc(C(=N)N)n1 75847981 572906239 /nfs/dbraw/zinc/90/62/39/572906239.db2.gz NLRZZCWKQJDRQY-UHFFFAOYSA-N 0 0 183.167 0.135 10 0 ACAERN COC(=O)[C@@H](C)[C@@H](C)n1cncn1 86295596 572906244 /nfs/dbraw/zinc/90/62/44/572906244.db2.gz DOZLRLGYTPPDPV-NKWVEPMBSA-N 0 0 183.211 0.648 10 0 ACAERN NC(=O)c1nccn1-c1ccccn1 75847439 572906250 /nfs/dbraw/zinc/90/62/50/572906250.db2.gz PCNSTPKLURXURD-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN CC[C@@](C[NH3+])(COC(C)C)C(=O)[O-] 308180502 572906255 /nfs/dbraw/zinc/90/62/55/572906255.db2.gz CBPVQFSEEKVDAG-SECBINFHSA-N 0 0 189.255 0.851 10 0 ACAERN CCCN(OC)c1nn(C)cc1N 308183533 572906270 /nfs/dbraw/zinc/90/62/70/572906270.db2.gz IJXCHDNDFNKRQX-UHFFFAOYSA-N 0 0 184.243 0.780 10 0 ACAERN C/C=C\[C@]1(C)O[C@H](C)[C@](C)(O)[C@H]1O 308180521 572906283 /nfs/dbraw/zinc/90/62/83/572906283.db2.gz CDNVCIXOWMTJFH-SWRWKPHKSA-N 0 0 186.251 0.852 10 0 ACAERN CCCC[C@@H](C)[NH2+]C[C@H](O)C(=O)[O-] 308183558 572906296 /nfs/dbraw/zinc/90/62/96/572906296.db2.gz DREDSDUKCYDOBD-SFYZADRCSA-N 0 0 189.255 0.600 10 0 ACAERN CC[C@H](O)Cc1cnn(C)c1 50542071 572906297 /nfs/dbraw/zinc/90/62/97/572906297.db2.gz HGWQYWNOBRJBDN-QMMMGPOBSA-N 0 0 154.213 0.734 10 0 ACAERN Cn1cnnc1[C@](C)(O)C(F)(F)F 75846448 572906304 /nfs/dbraw/zinc/90/63/04/572906304.db2.gz AUVZISNPJCBJCY-YFKPBYRVSA-N 0 0 195.144 0.585 10 0 ACAERN COC(C[C@H]1COCCC1=O)OC 308181003 572906342 /nfs/dbraw/zinc/90/63/42/572906342.db2.gz CJDANVNANIVAMY-ZETCQYMHSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)[C@@H](C)[C@H](C)S(C)(=O)=O 86296590 572906345 /nfs/dbraw/zinc/90/63/45/572906345.db2.gz DHUGBLFHUCEMPL-WDSKDSINSA-N 0 0 194.252 0.229 10 0 ACAERN COC[C@H](C)[C@@H](C)[NH2+][C@H](C)C(=O)[O-] 308183602 572906346 /nfs/dbraw/zinc/90/63/46/572906346.db2.gz DSPQUBHZAKLHSN-XLPZGREQSA-N 0 0 189.255 0.720 10 0 ACAERN O=C(NCCO)N[C@H]1C[C@H]1C1CC1 308183208 572906354 /nfs/dbraw/zinc/90/63/54/572906354.db2.gz HRCHEPXWHRHOPQ-YUMQZZPRSA-N 0 0 184.239 0.076 10 0 ACAERN Cc1ccc2c(c1)nc(C(N)=O)n2C 75847453 572906411 /nfs/dbraw/zinc/90/64/11/572906411.db2.gz JXQUTNVJJYYDTC-UHFFFAOYSA-N 0 0 189.218 0.981 10 0 ACAERN Cn1c(C(N)=O)nc2c1CCCC2 75847465 572906413 /nfs/dbraw/zinc/90/64/13/572906413.db2.gz VXHUVZPMJXOKDD-UHFFFAOYSA-N 0 0 179.223 0.398 10 0 ACAERN CO[C@@H](C)CC(=O)N1CCCN1 308183268 572906414 /nfs/dbraw/zinc/90/64/14/572906414.db2.gz HUPYQOROXWXSGD-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN [NH2+]=C(NO)c1ccc(F)c(C(=O)[O-])c1 75848086 572906423 /nfs/dbraw/zinc/90/64/23/572906423.db2.gz FWCWYUHVWDFZET-UHFFFAOYSA-N 0 0 198.153 0.828 10 0 ACAERN CCOC(=O)c1nc(C=O)oc1C 75844318 572906429 /nfs/dbraw/zinc/90/64/29/572906429.db2.gz COSSDFBVKVYLFH-UHFFFAOYSA-N 0 0 183.163 0.972 10 0 ACAERN COC(C[C@@H]1COCCC1=O)OC 308181002 572906460 /nfs/dbraw/zinc/90/64/60/572906460.db2.gz CJDANVNANIVAMY-SSDOTTSWSA-N 0 0 188.223 0.601 10 0 ACAERN CN1CCc2sc(C(N)=O)nc2C1 75847396 572906464 /nfs/dbraw/zinc/90/64/64/572906464.db2.gz PGMZHJYTZRJBOK-UHFFFAOYSA-N 0 0 197.263 0.230 10 0 ACAERN OCc1ccnn1C1CC1 75844752 572906498 /nfs/dbraw/zinc/90/64/98/572906498.db2.gz LFRKVXCRPQISJG-UHFFFAOYSA-N 0 0 138.170 0.710 10 0 ACAERN Cn1c(C(N)=O)nc2cc(O)ccc21 75847441 572906506 /nfs/dbraw/zinc/90/65/06/572906506.db2.gz YFHXKFPLVGQCGL-UHFFFAOYSA-N 0 0 191.190 0.378 10 0 ACAERN COC(=O)c1cc(C(N)=O)ccc1F 75847612 572906509 /nfs/dbraw/zinc/90/65/09/572906509.db2.gz QDISMRWDMZHEPC-UHFFFAOYSA-N 0 0 197.165 0.711 10 0 ACAERN CCOC(=O)c1nc(C(=N)N)oc1C 75847983 572906568 /nfs/dbraw/zinc/90/65/68/572906568.db2.gz UYSYBQLKOVDVSZ-UHFFFAOYSA-N 0 0 197.194 0.444 10 0 ACAERN CN(C)c1ccc(F)c(C(N)=O)c1 75847318 572906591 /nfs/dbraw/zinc/90/65/91/572906591.db2.gz OXUUZVGGZUKCLS-UHFFFAOYSA-N 0 0 182.198 0.991 10 0 ACAERN NC(=O)c1nc2ncccc2o1 75847367 572906596 /nfs/dbraw/zinc/90/65/96/572906596.db2.gz JXYLTVVFCHNISL-UHFFFAOYSA-N 0 0 163.136 0.322 10 0 ACAERN CC(C)[C@@H](O)Cc1cnn(C)c1 50542052 572906602 /nfs/dbraw/zinc/90/66/02/572906602.db2.gz PQJXGGWHUADQCF-VIFPVBQESA-N 0 0 168.240 0.980 10 0 ACAERN CCOC(=O)c1nc(C(N)=O)oc1C 75847595 572906619 /nfs/dbraw/zinc/90/66/19/572906619.db2.gz NPHMIAYNTNFBDN-UHFFFAOYSA-N 0 0 198.178 0.259 10 0 ACAERN NC(=[NH2+])c1ccc(F)c(C(=O)[O-])c1 75847682 572906661 /nfs/dbraw/zinc/90/66/61/572906661.db2.gz YCLKBSAWDNYFJH-UHFFFAOYSA-N 0 0 182.154 0.808 10 0 ACAERN N=C(N)c1nc2ccc(N)cc2o1 75847970 572906689 /nfs/dbraw/zinc/90/66/89/572906689.db2.gz WRTQZVREYVKDDZ-UHFFFAOYSA-N 0 0 176.179 0.694 10 0 ACAERN Cn1c(C(N)=O)nc2cc(N)ccc21 75847455 572906699 /nfs/dbraw/zinc/90/66/99/572906699.db2.gz NPASMGXZLVVTNS-UHFFFAOYSA-N 0 0 190.206 0.254 10 0 ACAERN COC[C@@H]1C=CC[C@@H](O)[C@H]1COC 308183615 572906723 /nfs/dbraw/zinc/90/67/23/572906723.db2.gz DTIDBEFAXOGRSS-LPEHRKFASA-N 0 0 186.251 0.832 10 0 ACAERN COCC[C@H](C)C(=O)N1CC(F)C1 308181084 572906770 /nfs/dbraw/zinc/90/67/70/572906770.db2.gz GITWCWLWLNFPEM-ZETCQYMHSA-N 0 0 189.230 0.839 10 0 ACAERN C[C@@](O)(c1nc[nH]n1)C(F)(F)F 75846469 572906779 /nfs/dbraw/zinc/90/67/79/572906779.db2.gz YUKPJOCGVLBOME-SCSAIBSYSA-N 0 0 181.117 0.575 10 0 ACAERN CC(C)n1ccnc1C(N)=O 75847460 572906784 /nfs/dbraw/zinc/90/67/84/572906784.db2.gz KASXFLURDYRBBK-UHFFFAOYSA-N 0 0 153.185 0.563 10 0 ACAERN OC1(c2nc[nH]n2)CCCC1 75846905 572906798 /nfs/dbraw/zinc/90/67/98/572906798.db2.gz MJXZIVYUVXJZIK-UHFFFAOYSA-N 0 0 153.185 0.566 10 0 ACAERN Nc1cccc(-n2ccnc2CO)c1 75844685 572906850 /nfs/dbraw/zinc/90/68/50/572906850.db2.gz SHJSNQZZWOBNQB-UHFFFAOYSA-N 0 0 189.218 0.947 10 0 ACAERN O[C@@H]1CCOC[C@H]1OC1CCC1 50521373 572906912 /nfs/dbraw/zinc/90/69/12/572906912.db2.gz QDAAPMOGXTXUKW-RKDXNWHRSA-N 0 0 172.224 0.705 10 0 ACAERN CCCC[C@@H](C)[NH2+]C[C@@H](O)C(=O)[O-] 308183556 572906928 /nfs/dbraw/zinc/90/69/28/572906928.db2.gz DREDSDUKCYDOBD-HTQZYQBOSA-N 0 0 189.255 0.600 10 0 ACAERN NC(=O)c1nc2ccncc2s1 75847386 572906946 /nfs/dbraw/zinc/90/69/46/572906946.db2.gz AAXFOBFVDIAOKG-UHFFFAOYSA-N 0 0 179.204 0.790 10 0 ACAERN Cc1coc(C(N)=O)n1 75847576 572906949 /nfs/dbraw/zinc/90/69/49/572906949.db2.gz ZEEMQFFQICHHBU-UHFFFAOYSA-N 0 0 126.115 0.082 10 0 ACAERN Cc1oc(CCC[NH3+])nc1C(=O)[O-] 75845822 572906970 /nfs/dbraw/zinc/90/69/70/572906970.db2.gz QQIXEISQOOSGLR-UHFFFAOYSA-N 0 0 184.195 0.573 10 0 ACAERN NC(=[NH2+])c1cncc(C(=O)[O-])c1 75847689 572906995 /nfs/dbraw/zinc/90/69/95/572906995.db2.gz DZRYCHIBJFNXTP-UHFFFAOYSA-N 0 0 165.152 0.064 10 0 ACAERN CC(C)(C)OCCN1C[C@@H](O)CO1 308183607 572907008 /nfs/dbraw/zinc/90/70/08/572907008.db2.gz ILPWAKIXJKLAJE-MRVPVSSYSA-N 0 0 189.255 0.410 10 0 ACAERN Cn1ncc(N)c1C1(O)CCCC1 75846915 572907016 /nfs/dbraw/zinc/90/70/16/572907016.db2.gz NRQLSRGJDFHHFZ-UHFFFAOYSA-N 0 0 181.239 0.764 10 0 ACAERN CO[C@@H](C)C[C@H](NN)c1ccc[nH]1 308180965 572907035 /nfs/dbraw/zinc/90/70/35/572907035.db2.gz CGKCNUCGHUKCTJ-CBAPKCEASA-N 0 0 183.255 0.944 10 0 ACAERN CCn1cnc([C@H](O)[C@H](C)OC)c1 308180907 572907038 /nfs/dbraw/zinc/90/70/38/572907038.db2.gz HFJQFSMEVGTASL-IONNQARKSA-N 0 0 184.239 0.971 10 0 ACAERN CCOC(=O)C(=O)c1c[nH]nc1C 75865302 572908036 /nfs/dbraw/zinc/90/80/36/572908036.db2.gz BJYQTGZXVSUVAK-UHFFFAOYSA-N 0 0 182.179 0.464 10 0 ACAERN C/C=C\[C@]1(C)O[C@H](C)[C@](C)(O)[C@@H]1O 308180520 572907052 /nfs/dbraw/zinc/90/70/52/572907052.db2.gz CDNVCIXOWMTJFH-IRNOAHITSA-N 0 0 186.251 0.852 10 0 ACAERN COC(=O)[C@H](C)[C@H](C)n1cncn1 86295605 572907054 /nfs/dbraw/zinc/90/70/54/572907054.db2.gz DOZLRLGYTPPDPV-RQJHMYQMSA-N 0 0 183.211 0.648 10 0 ACAERN COC(=O)[C@@H](C)[C@@H](C)SCCO 86293805 572907062 /nfs/dbraw/zinc/90/70/62/572907062.db2.gz CFCPGPOXSLHAJV-NKWVEPMBSA-N 0 0 192.280 0.910 10 0 ACAERN O[C@H]1CCOC[C@@H]1OC1CCC1 50521372 572907063 /nfs/dbraw/zinc/90/70/63/572907063.db2.gz QDAAPMOGXTXUKW-IUCAKERBSA-N 0 0 172.224 0.705 10 0 ACAERN COCC1=N[C@H](C(C)C)C(=O)N1 234622508 572907077 /nfs/dbraw/zinc/90/70/77/572907077.db2.gz BCVLQUXICXAJLJ-SSDOTTSWSA-N 0 0 170.212 0.186 10 0 ACAERN COCC[C@@H](C)C(=O)N1CC(F)C1 308181083 572907078 /nfs/dbraw/zinc/90/70/78/572907078.db2.gz GITWCWLWLNFPEM-SSDOTTSWSA-N 0 0 189.230 0.839 10 0 ACAERN O=C(NCCO)N[C@H]1C[C@@H]1C1CC1 308183207 572907099 /nfs/dbraw/zinc/90/70/99/572907099.db2.gz HRCHEPXWHRHOPQ-SFYZADRCSA-N 0 0 184.239 0.076 10 0 ACAERN CCC(=O)N[C@H](C)CC(=O)N(C)C 308183685 572907135 /nfs/dbraw/zinc/90/71/35/572907135.db2.gz DWANKUAYRZUIIG-SSDOTTSWSA-N 0 0 186.255 0.379 10 0 ACAERN COC[C@H](C)[C@H](C)[NH2+][C@H](C)C(=O)[O-] 308183597 572907147 /nfs/dbraw/zinc/90/71/47/572907147.db2.gz DSPQUBHZAKLHSN-BIIVOSGPSA-N 0 0 189.255 0.720 10 0 ACAERN COC[C@H](C)[C@H](C)[NH2+][C@@H](C)C(=O)[O-] 308183598 572907196 /nfs/dbraw/zinc/90/71/96/572907196.db2.gz DSPQUBHZAKLHSN-FXQIFTODSA-N 0 0 189.255 0.720 10 0 ACAERN COC(=O)[C@@H](C)[C@@H](C)S(C)(=O)=O 86296584 572907204 /nfs/dbraw/zinc/90/72/04/572907204.db2.gz DHUGBLFHUCEMPL-NTSWFWBYSA-N 0 0 194.252 0.229 10 0 ACAERN COCC1=N[C@@H](C(C)C)C(=O)N1 234622430 572907304 /nfs/dbraw/zinc/90/73/04/572907304.db2.gz BCVLQUXICXAJLJ-ZETCQYMHSA-N 0 0 170.212 0.186 10 0 ACAERN CC[C@](C[NH3+])(COC(C)C)C(=O)[O-] 308180503 572907330 /nfs/dbraw/zinc/90/73/30/572907330.db2.gz CBPVQFSEEKVDAG-VIFPVBQESA-N 0 0 189.255 0.851 10 0 ACAERN CO[C@H](C)CC(=O)N1CCCN1 308183267 572907370 /nfs/dbraw/zinc/90/73/70/572907370.db2.gz HUPYQOROXWXSGD-SSDOTTSWSA-N 0 0 172.228 0.148 10 0 ACAERN COC(=O)[C@H](C)[C@H](C)S(C)(=O)=O 86296593 572907433 /nfs/dbraw/zinc/90/74/33/572907433.db2.gz DHUGBLFHUCEMPL-RITPCOANSA-N 0 0 194.252 0.229 10 0 ACAERN CCC(=O)N[C@@H](C)CC(=O)N(C)C 308183686 572907406 /nfs/dbraw/zinc/90/74/06/572907406.db2.gz DWANKUAYRZUIIG-ZETCQYMHSA-N 0 0 186.255 0.379 10 0 ACAERN CCCC[C@H](C)[NH2+]C[C@@H](O)C(=O)[O-] 308183557 572907443 /nfs/dbraw/zinc/90/74/43/572907443.db2.gz DREDSDUKCYDOBD-JGVFFNPUSA-N 0 0 189.255 0.600 10 0 ACAERN Cn1cnc(CNCCCCF)n1 308183577 572907454 /nfs/dbraw/zinc/90/74/54/572907454.db2.gz DOAONBKDHOAVST-UHFFFAOYSA-N 0 0 186.234 0.654 10 0 ACAERN CCOC(=O)C(=O)c1c(C)n[nH]c1C 75865317 572907463 /nfs/dbraw/zinc/90/74/63/572907463.db2.gz PJSWFPRSNFKABU-UHFFFAOYSA-N 0 0 196.206 0.772 10 0 ACAERN Cc1nnc(C(=N)NO)n1C1CC1 75848288 572907474 /nfs/dbraw/zinc/90/74/74/572907474.db2.gz XHEGVQKBGWRUGH-UHFFFAOYSA-N 0 0 181.199 0.226 10 0 ACAERN CCCC[C@H](C)[NH2+]C[C@H](O)C(=O)[O-] 308183560 572907495 /nfs/dbraw/zinc/90/74/95/572907495.db2.gz DREDSDUKCYDOBD-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN CO[C@H](C)C[C@H](NN)c1ccc[nH]1 308180964 572907539 /nfs/dbraw/zinc/90/75/39/572907539.db2.gz CGKCNUCGHUKCTJ-APPZFPTMSA-N 0 0 183.255 0.944 10 0 ACAERN CNC(=S)c1nc(C)c(C)n1C 75856666 572907574 /nfs/dbraw/zinc/90/75/74/572907574.db2.gz IJMQOBBBZJLRSP-UHFFFAOYSA-N 0 0 183.280 0.932 10 0 ACAERN CO[C@H]1CCC[C@@H]1NC(=O)C(F)F 234896429 572908116 /nfs/dbraw/zinc/90/81/16/572908116.db2.gz HYGRDDSGVUNPLH-WDSKDSINSA-N 0 0 193.193 0.935 10 0 ACAERN COC[C@@H]1C=CC[C@H](O)[C@H]1COC 308183614 572907591 /nfs/dbraw/zinc/90/75/91/572907591.db2.gz DTIDBEFAXOGRSS-GUBZILKMSA-N 0 0 186.251 0.832 10 0 ACAERN CO[C@H](C)C[C@@H](NN)c1ccc[nH]1 308180967 572907599 /nfs/dbraw/zinc/90/75/99/572907599.db2.gz CGKCNUCGHUKCTJ-VXNVDRBHSA-N 0 0 183.255 0.944 10 0 ACAERN N=C(NO)c1nc2cc(N)ccc2o1 75848363 572907629 /nfs/dbraw/zinc/90/76/29/572907629.db2.gz CNEZPKDDOMPNAE-UHFFFAOYSA-N 0 0 192.178 0.714 10 0 ACAERN COC(=O)[C@H](C)[C@@H](C)n1cncn1 86295599 572907642 /nfs/dbraw/zinc/90/76/42/572907642.db2.gz DOZLRLGYTPPDPV-RNFRBKRXSA-N 0 0 183.211 0.648 10 0 ACAERN C=Cn1ccnc1C(=N)NO 75848174 572907644 /nfs/dbraw/zinc/90/76/44/572907644.db2.gz OLDIKOPPVAXUSY-UHFFFAOYSA-N 0 0 152.157 0.288 10 0 ACAERN CCn1ccnc1C(=S)NC 75856668 572907658 /nfs/dbraw/zinc/90/76/58/572907658.db2.gz ZWULPNODAFWQJM-UHFFFAOYSA-N 0 0 169.253 0.798 10 0 ACAERN N=C(NO)c1nc2c(s1)COCC2 75848139 572907664 /nfs/dbraw/zinc/90/76/64/572907664.db2.gz DLMHNBMGSYZGBL-UHFFFAOYSA-N 0 0 199.235 0.520 10 0 ACAERN COCC[S@@](=O)CC(=O)C(C)C 86277622 572907683 /nfs/dbraw/zinc/90/76/83/572907683.db2.gz GYMDZVWRFZPDFJ-LBPRGKRZSA-N 0 0 192.280 0.607 10 0 ACAERN CC(C)n1ccnc1CCO 75864329 572907695 /nfs/dbraw/zinc/90/76/95/572907695.db2.gz WHFRESFPJLJRNP-UHFFFAOYSA-N 0 0 154.213 0.999 10 0 ACAERN CO[C@@H](C)C[C@@H](NN)c1ccc[nH]1 308180966 572907724 /nfs/dbraw/zinc/90/77/24/572907724.db2.gz CGKCNUCGHUKCTJ-IONNQARKSA-N 0 0 183.255 0.944 10 0 ACAERN C[C@H](SCC[NH3+])[C@H](C)C(=O)[O-] 86294207 572907748 /nfs/dbraw/zinc/90/77/48/572907748.db2.gz QPEJAIGZQGIHLH-WDSKDSINSA-N 0 0 177.269 0.788 10 0 ACAERN CCOCOC(=O)[C@@H](O)C(C)(C)C 308180761 572907767 /nfs/dbraw/zinc/90/77/67/572907767.db2.gz GFPMIAYGQUUWJR-SSDOTTSWSA-N 0 0 190.239 0.931 10 0 ACAERN NC(=O)CCOC1CCC1 50521185 572907794 /nfs/dbraw/zinc/90/77/94/572907794.db2.gz LJRPPXAXOZOJMO-UHFFFAOYSA-N 0 0 143.186 0.431 10 0 ACAERN CO[C@H]1CCC[C@@H](NO)C1 234893783 572907799 /nfs/dbraw/zinc/90/77/99/572907799.db2.gz YEYMVIWDSUUQBD-RQJHMYQMSA-N 0 0 145.202 0.923 10 0 ACAERN O[C@H]1CCOC[C@H]1OC1CCC1 50521371 572907805 /nfs/dbraw/zinc/90/78/05/572907805.db2.gz QDAAPMOGXTXUKW-DTWKUNHWSA-N 0 0 172.224 0.705 10 0 ACAERN O[C@@H]1CCOC[C@@H]1OC1CCC1 50521374 572907836 /nfs/dbraw/zinc/90/78/36/572907836.db2.gz QDAAPMOGXTXUKW-BDAKNGLRSA-N 0 0 172.224 0.705 10 0 ACAERN CC[C@@H](O)Cc1cnn(C)c1 50542072 572907845 /nfs/dbraw/zinc/90/78/45/572907845.db2.gz HGWQYWNOBRJBDN-MRVPVSSYSA-N 0 0 154.213 0.734 10 0 ACAERN COCC[S@](=O)CC(=O)C(C)C 86277621 572907871 /nfs/dbraw/zinc/90/78/71/572907871.db2.gz GYMDZVWRFZPDFJ-GFCCVEGCSA-N 0 0 192.280 0.607 10 0 ACAERN CNC(=S)c1ncc2cnccn12 75856673 572907890 /nfs/dbraw/zinc/90/78/90/572907890.db2.gz QDPRIBQQZBFBDC-UHFFFAOYSA-N 0 0 192.247 0.624 10 0 ACAERN C[C@H](SCC[NH3+])[C@@H](C)C(=O)[O-] 86294210 572907921 /nfs/dbraw/zinc/90/79/21/572907921.db2.gz QPEJAIGZQGIHLH-RITPCOANSA-N 0 0 177.269 0.788 10 0 ACAERN NC(=O)c1cc(CCO)ccc1F 75864599 572907925 /nfs/dbraw/zinc/90/79/25/572907925.db2.gz HZNRZQJWISYFNW-UHFFFAOYSA-N 0 0 183.182 0.459 10 0 ACAERN COC(=O)[C@H](C)[C@@H](C)SCCO 86293809 572907986 /nfs/dbraw/zinc/90/79/86/572907986.db2.gz CFCPGPOXSLHAJV-RNFRBKRXSA-N 0 0 192.280 0.910 10 0 ACAERN Cc1cc(C)c2nnc(CCO)n2n1 75864411 572907991 /nfs/dbraw/zinc/90/79/91/572907991.db2.gz MXXYKQJKOMBQDN-UHFFFAOYSA-N 0 0 192.222 0.276 10 0 ACAERN CNC(=S)c1ccnn1C 75856750 572908081 /nfs/dbraw/zinc/90/80/81/572908081.db2.gz OTROTCWQEPIYEH-UHFFFAOYSA-N 0 0 155.226 0.315 10 0 ACAERN CCOC(=O)c1nc(CCO)oc1C 75864573 572908095 /nfs/dbraw/zinc/90/80/95/572908095.db2.gz DYGNSJDTGKRIEH-UHFFFAOYSA-N 0 0 199.206 0.695 10 0 ACAERN CNC(=S)c1nnc(C)n1C1CC1 75856736 572908099 /nfs/dbraw/zinc/90/80/99/572908099.db2.gz UBUPOCGKNTUSEC-UHFFFAOYSA-N 0 0 196.279 0.816 10 0 ACAERN COC(=O)[C@H](C)[C@@H](C)S(C)(=O)=O 86296586 572908107 /nfs/dbraw/zinc/90/81/07/572908107.db2.gz DHUGBLFHUCEMPL-PHDIDXHHSA-N 0 0 194.252 0.229 10 0 ACAERN CN(C)c1ncc(CCO)cn1 75856902 572908171 /nfs/dbraw/zinc/90/81/71/572908171.db2.gz GAQHODWTVBGGEH-UHFFFAOYSA-N 0 0 167.212 0.077 10 0 ACAERN COC(=O)[C@@H](C)[C@H](C)n1cncn1 86295602 572908205 /nfs/dbraw/zinc/90/82/05/572908205.db2.gz DOZLRLGYTPPDPV-BQBZGAKWSA-N 0 0 183.211 0.648 10 0 ACAERN OCCc1nccn1-c1ccccn1 75864290 572908243 /nfs/dbraw/zinc/90/82/43/572908243.db2.gz ORJWQSLVTBXDCH-UHFFFAOYSA-N 0 0 189.218 0.802 10 0 ACAERN COC(=O)[C@H](C)[C@H](C)SCCO 86293817 572908260 /nfs/dbraw/zinc/90/82/60/572908260.db2.gz CFCPGPOXSLHAJV-RQJHMYQMSA-N 0 0 192.280 0.910 10 0 ACAERN C[C@H](O)Cc1cnn(C)c1 50542075 572908272 /nfs/dbraw/zinc/90/82/72/572908272.db2.gz FBMSQGNMBBBOMH-LURJTMIESA-N 0 0 140.186 0.343 10 0 ACAERN CCC[C@](O)(C[NH3+])c1cn(C)cn1 308184615 572908279 /nfs/dbraw/zinc/90/82/79/572908279.db2.gz IYIVNSPITJFJTR-VIFPVBQESA-N 0 0 183.255 0.367 10 0 ACAERN CNC(=S)c1c(Cl)cnn1C 75856766 572908312 /nfs/dbraw/zinc/90/83/12/572908312.db2.gz PLTPDTDOSIZLKX-UHFFFAOYSA-N 0 0 189.671 0.968 10 0 ACAERN CN1CCc2sc(CCO)nc2C1 75856934 572908322 /nfs/dbraw/zinc/90/83/22/572908322.db2.gz PYVQDLHNPOKKOF-UHFFFAOYSA-N 0 0 198.291 0.666 10 0 ACAERN C[C@@H](SCC[NH3+])[C@H](C)C(=O)[O-] 86294201 572908328 /nfs/dbraw/zinc/90/83/28/572908328.db2.gz QPEJAIGZQGIHLH-NTSWFWBYSA-N 0 0 177.269 0.788 10 0 ACAERN COCCOCC(=O)C(C)C 86277033 572908354 /nfs/dbraw/zinc/90/83/54/572908354.db2.gz HLMTWXOWXILFLG-UHFFFAOYSA-N 0 0 160.213 0.875 10 0 ACAERN O=C1CC[C@@H](C(=O)OCC(F)F)N1 308184990 572908378 /nfs/dbraw/zinc/90/83/78/572908378.db2.gz IOLFGTMCUVGXAB-BYPYZUCNSA-N 0 0 193.149 0.073 10 0 ACAERN NCc1ncn(COCC2CC2)n1 236274152 572908382 /nfs/dbraw/zinc/90/83/82/572908382.db2.gz LRGVPTNBSUCUMV-UHFFFAOYSA-N 0 0 182.227 0.121 10 0 ACAERN C[C@@H](O)[C@](C)(N)C(=O)OC(C)(C)C 308185072 572908410 /nfs/dbraw/zinc/90/84/10/572908410.db2.gz FDEIRVWDJXAIHJ-MUWHJKNJSA-N 0 0 189.255 0.426 10 0 ACAERN CC(C)[C@H](O)Cc1cnn(C)c1 50542051 572908450 /nfs/dbraw/zinc/90/84/50/572908450.db2.gz PQJXGGWHUADQCF-SECBINFHSA-N 0 0 168.240 0.980 10 0 ACAERN OCCc1nc2ccccc2n1O 75864285 572908479 /nfs/dbraw/zinc/90/84/79/572908479.db2.gz RILSMZUNDDAYSY-UHFFFAOYSA-N 0 0 178.191 0.808 10 0 ACAERN N=C(NO)c1nc2ccc(N)cc2o1 75848360 572908491 /nfs/dbraw/zinc/90/84/91/572908491.db2.gz WOYPFQNDYXJXTI-UHFFFAOYSA-N 0 0 192.178 0.714 10 0 ACAERN CCOC(=O)c1cnn(C)c1CCO 75864498 572908508 /nfs/dbraw/zinc/90/85/08/572908508.db2.gz NCYXSQRIESJBSL-UHFFFAOYSA-N 0 0 198.222 0.132 10 0 ACAERN CCONCC(=O)NCC1CCC1 308184310 572908545 /nfs/dbraw/zinc/90/85/45/572908545.db2.gz ILMAFFODTHEJCU-UHFFFAOYSA-N 0 0 186.255 0.444 10 0 ACAERN CC(=O)CC(=O)N[C@]1(C)CCO[C@H]1C 235399527 572910789 /nfs/dbraw/zinc/91/07/89/572910789.db2.gz COEJKCHVUXPRJL-WCBMZHEXSA-N 0 0 199.250 0.649 10 0 ACAERN O[C@H](c1ccncc1)c1ncccn1 75871126 572908555 /nfs/dbraw/zinc/90/85/55/572908555.db2.gz XKBJORLMMQIPHN-SECBINFHSA-N 0 0 187.202 0.953 10 0 ACAERN CCC(=O)[C@@H](C)OC(=O)C1COC1 308184864 572908563 /nfs/dbraw/zinc/90/85/63/572908563.db2.gz IZRYEYAQLOHENB-ZCFIWIBFSA-N 0 0 186.207 0.544 10 0 ACAERN CN1CCc2nc(CCO)sc2C1 75856918 572908616 /nfs/dbraw/zinc/90/86/16/572908616.db2.gz BEYPZFPIYIUTSF-UHFFFAOYSA-N 0 0 198.291 0.666 10 0 ACAERN Nc1ccc2nc(CCO)oc2c1 75864561 572908633 /nfs/dbraw/zinc/90/86/33/572908633.db2.gz SENOZIMNOJTUTG-UHFFFAOYSA-N 0 0 178.191 0.945 10 0 ACAERN CCc1nc(CC)n([C@H](C)CO)n1 308184531 572908642 /nfs/dbraw/zinc/90/86/42/572908642.db2.gz IVANYXKUEWGTKY-SSDOTTSWSA-N 0 0 183.255 0.956 10 0 ACAERN CCO[C@H](C)C(=O)N1CCCN1 308184972 572908668 /nfs/dbraw/zinc/90/86/68/572908668.db2.gz INYJBGKQTDFQPO-SSDOTTSWSA-N 0 0 172.228 0.148 10 0 ACAERN O=C1CC[C@H](C(=O)OCC(F)F)N1 308184994 572908680 /nfs/dbraw/zinc/90/86/80/572908680.db2.gz IOLFGTMCUVGXAB-SCSAIBSYSA-N 0 0 193.149 0.073 10 0 ACAERN CCc1cc(=O)n(CCC[NH3+])[n-]1 250514698 572908688 /nfs/dbraw/zinc/90/86/88/572908688.db2.gz MTDFJXQLGDNOGP-UHFFFAOYSA-N 0 0 169.228 0.500 10 0 ACAERN C[C@H](O)[C@@](C)(N)C(=O)OC(C)(C)C 308185071 572908689 /nfs/dbraw/zinc/90/86/89/572908689.db2.gz FDEIRVWDJXAIHJ-IMTBSYHQSA-N 0 0 189.255 0.426 10 0 ACAERN CC[N@H+](C)C[C@H](O)C[C@H](C)C(=O)[O-] 308184654 572908696 /nfs/dbraw/zinc/90/86/96/572908696.db2.gz FDATVRVTAOEZCL-JGVFFNPUSA-N 0 0 189.255 0.410 10 0 ACAERN O=C(CCCn1ccnc1)N1CC1 308184299 572908714 /nfs/dbraw/zinc/90/87/14/572908714.db2.gz ILBBDQGOAMLGEP-UHFFFAOYSA-N 0 0 179.223 0.506 10 0 ACAERN Nc1ccc2oc(CCO)nc2c1 75864562 572908719 /nfs/dbraw/zinc/90/87/19/572908719.db2.gz QWIUZDGQQZDUHJ-UHFFFAOYSA-N 0 0 178.191 0.945 10 0 ACAERN CCON[C@H](C)[C@@H](C)C(=O)OC 86302322 572908726 /nfs/dbraw/zinc/90/87/26/572908726.db2.gz LLZRTVCTPZTFSA-RNFRBKRXSA-N 0 0 175.228 0.725 10 0 ACAERN CCOC(=O)C(=O)c1cncnc1 75865300 572908739 /nfs/dbraw/zinc/90/87/39/572908739.db2.gz XNEWLZHXKJOYAA-UHFFFAOYSA-N 0 0 180.163 0.222 10 0 ACAERN OCCc1nnc2sccn12 75864450 572908742 /nfs/dbraw/zinc/90/87/42/572908742.db2.gz XJMBZLUYJXHUNO-UHFFFAOYSA-N 0 0 169.209 0.326 10 0 ACAERN OCCc1nc2ncccc2o1 75856901 572908800 /nfs/dbraw/zinc/90/88/00/572908800.db2.gz PPJRHNOKYVIGPA-UHFFFAOYSA-N 0 0 164.164 0.758 10 0 ACAERN C[C@H]([NH2+]C1CC(O)C1)[C@@H](C)C(=O)[O-] 86302583 572908823 /nfs/dbraw/zinc/90/88/23/572908823.db2.gz BEMRLKOXGDGHPB-NYOFMCRDSA-N 0 0 187.239 0.209 10 0 ACAERN CCc1nc(CC)n([C@@H](C)CO)n1 308184532 572908824 /nfs/dbraw/zinc/90/88/24/572908824.db2.gz IVANYXKUEWGTKY-ZETCQYMHSA-N 0 0 183.255 0.956 10 0 ACAERN C[C@H](CO)[NH2+][C@H](C)[C@@H](C)C(=O)[O-] 86299115 572908833 /nfs/dbraw/zinc/90/88/33/572908833.db2.gz BTJVTFFVURZREZ-FSDSQADBSA-N 0 0 175.228 0.066 10 0 ACAERN CNC(=S)c1nnc2cccnn12 75856731 572908869 /nfs/dbraw/zinc/90/88/69/572908869.db2.gz FKDPVZTYKMDEMG-UHFFFAOYSA-N 0 0 193.235 0.019 10 0 ACAERN OCCc1ncc2n1CCCC2 75864267 572908907 /nfs/dbraw/zinc/90/89/07/572908907.db2.gz SCCXSVVZDCCCIW-UHFFFAOYSA-N 0 0 166.224 0.754 10 0 ACAERN N=C(NO)c1nc2ccccc2n1O 75848189 572908919 /nfs/dbraw/zinc/90/89/19/572908919.db2.gz JFJMJFMNKYUCOV-UHFFFAOYSA-N 0 0 192.178 0.578 10 0 ACAERN N[C@H](c1ccncc1)c1nccn1O 75871565 572908929 /nfs/dbraw/zinc/90/89/29/572908929.db2.gz CQYMAKHGAMMPGA-MRVPVSSYSA-N 0 0 190.206 0.564 10 0 ACAERN OCCc1ncc2c(Cl)nccn12 75864272 572908949 /nfs/dbraw/zinc/90/89/49/572908949.db2.gz KNIKUJAKZWZHIE-UHFFFAOYSA-N 0 0 197.625 0.918 10 0 ACAERN C[NH2+][C@H](CC1CC1)c1cn(C)nn1 308185038 572908956 /nfs/dbraw/zinc/90/89/56/572908956.db2.gz JDKFJDGVPUGTGO-MRVPVSSYSA-N 0 0 180.255 0.876 10 0 ACAERN OCCc1nc2c(s1)COCC2 75856921 572908959 /nfs/dbraw/zinc/90/89/59/572908959.db2.gz VTQLWJIAFWEXEY-UHFFFAOYSA-N 0 0 185.248 0.751 10 0 ACAERN N=C(NO)c1ncc2sccn12 75848179 572908996 /nfs/dbraw/zinc/90/89/96/572908996.db2.gz RQMAYCOPFPASHQ-UHFFFAOYSA-N 0 0 182.208 0.700 10 0 ACAERN CNC(=S)c1nnc(C)n1C 75856718 572909002 /nfs/dbraw/zinc/90/90/02/572909002.db2.gz NSAQEHLVQAWDSK-UHFFFAOYSA-N 0 0 170.241 0.018 10 0 ACAERN CCOC(=O)C(=O)c1ncc[nH]1 75865521 572909014 /nfs/dbraw/zinc/90/90/14/572909014.db2.gz XBYBFZFIZGLCOX-UHFFFAOYSA-N 0 0 168.152 0.156 10 0 ACAERN C[C@H](CO)C[NH2+][C@@H](C)[C@@H](C)C(=O)[O-] 86302328 572909015 /nfs/dbraw/zinc/90/90/15/572909015.db2.gz OEQFYAPIEYZQDC-RNJXMRFFSA-N 0 0 189.255 0.314 10 0 ACAERN COCC[N@H+](C)[C@H](C)[C@H](C)C(=O)[O-] 86306947 572909027 /nfs/dbraw/zinc/90/90/27/572909027.db2.gz AKPBFJYDQLIFLD-JGVFFNPUSA-N 0 0 189.255 0.674 10 0 ACAERN CCO[C@@H](C)C(=O)N1CCCN1 308184974 572909049 /nfs/dbraw/zinc/90/90/49/572909049.db2.gz INYJBGKQTDFQPO-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN CC[N@H+](CCO)[C@H](C)[C@@H](C)C(=O)[O-] 86306665 572909065 /nfs/dbraw/zinc/90/90/65/572909065.db2.gz XQXSSKYSROYKRH-HTQZYQBOSA-N 0 0 189.255 0.410 10 0 ACAERN Cn1c(CCO)nc2cc(N)ccc21 75864318 572909076 /nfs/dbraw/zinc/90/90/76/572909076.db2.gz FFPWCJXMWGYDJE-UHFFFAOYSA-N 0 0 191.234 0.690 10 0 ACAERN O=C(c1ccncc1)c1nccn1O 75870886 572909084 /nfs/dbraw/zinc/90/90/84/572909084.db2.gz JFEFGEPZLCEXMH-UHFFFAOYSA-N 0 0 189.174 0.746 10 0 ACAERN C[NH2+]CCN(C)[C@H](C)[C@@H](C)C(=O)[O-] 86308050 572909105 /nfs/dbraw/zinc/90/91/05/572909105.db2.gz VAZBKAZTMIVMBR-HTQZYQBOSA-N 0 0 188.271 0.247 10 0 ACAERN CC[N@H+](C)C[C@H](O)C[C@@H](C)C(=O)[O-] 308184653 572909149 /nfs/dbraw/zinc/90/91/49/572909149.db2.gz FDATVRVTAOEZCL-HTQZYQBOSA-N 0 0 189.255 0.410 10 0 ACAERN CCC[C@@](O)(C[NH3+])c1cn(C)cn1 308184614 572909171 /nfs/dbraw/zinc/90/91/71/572909171.db2.gz IYIVNSPITJFJTR-SECBINFHSA-N 0 0 183.255 0.367 10 0 ACAERN CNC(=S)c1nccn1O 75856681 572909199 /nfs/dbraw/zinc/90/91/99/572909199.db2.gz BYFQISCXDUWJFT-UHFFFAOYSA-N 0 0 157.198 0.015 10 0 ACAERN C[C@H](O)[C@](C)(N)C(=O)OC(C)(C)C 308185073 572909204 /nfs/dbraw/zinc/90/92/04/572909204.db2.gz FDEIRVWDJXAIHJ-RCOVLWMOSA-N 0 0 189.255 0.426 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH2+]C1CC(O)C1 86302577 572909218 /nfs/dbraw/zinc/90/92/18/572909218.db2.gz BEMRLKOXGDGHPB-JAFIHTMFSA-N 0 0 187.239 0.209 10 0 ACAERN Cn1c(CCO)nc2cccnc21 75864336 572909229 /nfs/dbraw/zinc/90/92/29/572909229.db2.gz HGGKDIYLIFOXJQ-UHFFFAOYSA-N 0 0 177.207 0.503 10 0 ACAERN CON[C@@H](C)[C@H](C)C(=O)OC 86302303 572909253 /nfs/dbraw/zinc/90/92/53/572909253.db2.gz VXDNRIYNEOPZAZ-WDSKDSINSA-N 0 0 161.201 0.335 10 0 ACAERN COCC[N@H+](C)[C@H](C)[C@@H](C)C(=O)[O-] 86306950 572909260 /nfs/dbraw/zinc/90/92/60/572909260.db2.gz AKPBFJYDQLIFLD-HTQZYQBOSA-N 0 0 189.255 0.674 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[NH+]1CC(CO)C1 86310819 572910862 /nfs/dbraw/zinc/91/08/62/572910862.db2.gz GJUKAZDHOBQKKI-RNFRBKRXSA-N 0 0 187.239 0.020 10 0 ACAERN CC[N@H+](C)C[C@@H](O)C[C@@H](C)C(=O)[O-] 308184655 572909341 /nfs/dbraw/zinc/90/93/41/572909341.db2.gz FDATVRVTAOEZCL-SFYZADRCSA-N 0 0 189.255 0.410 10 0 ACAERN N=C(NO)c1nc2ccncc2s1 75848141 572909344 /nfs/dbraw/zinc/90/93/44/572909344.db2.gz UWQANLURIFMWHM-UHFFFAOYSA-N 0 0 194.219 0.995 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH2+]CCN(C)C 86298383 572909357 /nfs/dbraw/zinc/90/93/57/572909357.db2.gz OZHMWSOLMWBKBL-JGVFFNPUSA-N 0 0 188.271 0.247 10 0 ACAERN CCOC(=O)C(=O)c1ncccn1 75865440 572909377 /nfs/dbraw/zinc/90/93/77/572909377.db2.gz UUKFQRIMIZAUJX-UHFFFAOYSA-N 0 0 180.163 0.222 10 0 ACAERN C=Cn1ccnc1C(=S)NC 75856667 572909393 /nfs/dbraw/zinc/90/93/93/572909393.db2.gz KNQYMOAAIUVULT-UHFFFAOYSA-N 0 0 167.237 0.879 10 0 ACAERN Cn1ncc(C(=O)[O-])c1[C@H]1CCC[NH2+]1 75868461 572909399 /nfs/dbraw/zinc/90/93/99/572909399.db2.gz KIDKUXYAXMDTDC-SSDOTTSWSA-N 0 0 195.222 0.543 10 0 ACAERN Cn1c(CCO)nc2ccc(O)cc21 75864299 572909422 /nfs/dbraw/zinc/90/94/22/572909422.db2.gz KZEQFWYGAXTIGY-UHFFFAOYSA-N 0 0 192.218 0.814 10 0 ACAERN C[C@@H]([NH2+]C1CC(O)C1)[C@@H](C)C(=O)[O-] 86302579 572910815 /nfs/dbraw/zinc/91/08/15/572910815.db2.gz BEMRLKOXGDGHPB-INFAEJQFSA-N 0 0 187.239 0.209 10 0 ACAERN CCC(=O)[C@H](C)OC(=O)C1COC1 308184860 572909436 /nfs/dbraw/zinc/90/94/36/572909436.db2.gz IZRYEYAQLOHENB-LURJTMIESA-N 0 0 186.207 0.544 10 0 ACAERN C[C@H]([NH2+]CCN(C)C)[C@@H](C)C(=O)[O-] 86298393 572910817 /nfs/dbraw/zinc/91/08/17/572910817.db2.gz OZHMWSOLMWBKBL-SFYZADRCSA-N 0 0 188.271 0.247 10 0 ACAERN COc1cc(N)ccc1CCO 75856858 572909475 /nfs/dbraw/zinc/90/94/75/572909475.db2.gz LZCMOUREJHZCSG-UHFFFAOYSA-N 0 0 167.208 0.812 10 0 ACAERN CCOC(=O)C(=O)c1ncco1 75865685 572909478 /nfs/dbraw/zinc/90/94/78/572909478.db2.gz LCDHWQSBDUTQOG-UHFFFAOYSA-N 0 0 169.136 0.420 10 0 ACAERN CNC(=S)c1nnc2ccccn12 75856721 572909507 /nfs/dbraw/zinc/90/95/07/572909507.db2.gz FODBHPFBVKMKJN-UHFFFAOYSA-N 0 0 192.247 0.624 10 0 ACAERN N[C@@H](c1ccncc1)c1nccn1O 75871564 572909509 /nfs/dbraw/zinc/90/95/09/572909509.db2.gz CQYMAKHGAMMPGA-QMMMGPOBSA-N 0 0 190.206 0.564 10 0 ACAERN CNC(=S)c1nnc2sccn12 75856745 572909519 /nfs/dbraw/zinc/90/95/19/572909519.db2.gz GFWCDEBLCNMUGY-UHFFFAOYSA-N 0 0 198.276 0.686 10 0 ACAERN CC[S@@](=O)[C@@H](C)[C@@H](C)C(=O)OC 86309484 572909525 /nfs/dbraw/zinc/90/95/25/572909525.db2.gz DGPOINKLHNQFEV-LTMDPNIMSA-N 0 0 192.280 0.953 10 0 ACAERN OCCc1nncn1-c1ccccc1 75864378 572909534 /nfs/dbraw/zinc/90/95/34/572909534.db2.gz WYOUEXHXAUJVPY-UHFFFAOYSA-N 0 0 189.218 0.802 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1C(=[NH2+])NO 75848407 572909540 /nfs/dbraw/zinc/90/95/40/572909540.db2.gz CLJOVHLTKOEXKV-UHFFFAOYSA-N 0 0 194.190 0.997 10 0 ACAERN C[C@@H]([NH2+]CCN(C)C)[C@@H](C)C(=O)[O-] 86298387 572909560 /nfs/dbraw/zinc/90/95/60/572909560.db2.gz OZHMWSOLMWBKBL-HTQZYQBOSA-N 0 0 188.271 0.247 10 0 ACAERN COCC[C@@H](O)c1c(C)cnn1C 308184926 572909562 /nfs/dbraw/zinc/90/95/62/572909562.db2.gz FAOQFNJHWPKXLR-MRVPVSSYSA-N 0 0 184.239 0.798 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[N@H+](C)CCO 86306654 572909574 /nfs/dbraw/zinc/90/95/74/572909574.db2.gz RFLDEASEUJDZRP-RNFRBKRXSA-N 0 0 175.228 0.020 10 0 ACAERN CON[C@H](C)[C@H](C)C(=O)OC 86302300 572909581 /nfs/dbraw/zinc/90/95/81/572909581.db2.gz VXDNRIYNEOPZAZ-NTSWFWBYSA-N 0 0 161.201 0.335 10 0 ACAERN COCC[N@H+](C)[C@@H](C)[C@@H](C)C(=O)[O-] 86306953 572909615 /nfs/dbraw/zinc/90/96/15/572909615.db2.gz AKPBFJYDQLIFLD-SFYZADRCSA-N 0 0 189.255 0.674 10 0 ACAERN CCOC(=O)C(=O)c1ccc(N)nc1 75865315 572909622 /nfs/dbraw/zinc/90/96/22/572909622.db2.gz RXKQWJYIBLNTKK-UHFFFAOYSA-N 0 0 194.190 0.410 10 0 ACAERN N=C(NO)c1nc2ncccc2o1 75848115 572909637 /nfs/dbraw/zinc/90/96/37/572909637.db2.gz REONXIVHEZKFMR-UHFFFAOYSA-N 0 0 178.151 0.527 10 0 ACAERN COCC[C@H](O)c1c(C)cnn1C 308184933 572909645 /nfs/dbraw/zinc/90/96/45/572909645.db2.gz FAOQFNJHWPKXLR-QMMMGPOBSA-N 0 0 184.239 0.798 10 0 ACAERN Cn1c(C(=N)NO)nc2ccccc21 75848110 572909665 /nfs/dbraw/zinc/90/96/65/572909665.db2.gz IXELUKIDPAJMHS-UHFFFAOYSA-N 0 0 190.206 0.877 10 0 ACAERN CCO[C@@H](C)C(=O)c1ncnn1C 308183916 572909674 /nfs/dbraw/zinc/90/96/74/572909674.db2.gz DRKCICOAWVCAHV-LURJTMIESA-N 0 0 183.211 0.423 10 0 ACAERN CNC(=S)c1ncco1 75856771 572909688 /nfs/dbraw/zinc/90/96/88/572909688.db2.gz FTCUVMFJJJYCHX-UHFFFAOYSA-N 0 0 142.183 0.570 10 0 ACAERN COCCOCc1ccnc(N)n1 308184592 572909703 /nfs/dbraw/zinc/90/97/03/572909703.db2.gz DXXOOBIVPUVXDU-UHFFFAOYSA-N 0 0 183.211 0.222 10 0 ACAERN CC(C)(C)n1ccnc1C(=N)NO 75848113 572909790 /nfs/dbraw/zinc/90/97/90/572909790.db2.gz ARVGEXUJJIOUET-UHFFFAOYSA-N 0 0 182.227 0.942 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH+]1CC(CO)C1 86310818 572910828 /nfs/dbraw/zinc/91/08/28/572910828.db2.gz GJUKAZDHOBQKKI-NKWVEPMBSA-N 0 0 187.239 0.020 10 0 ACAERN CCOC(=O)CCc1ncnn1C 308185067 572909821 /nfs/dbraw/zinc/90/98/21/572909821.db2.gz FCBRWEATIIEYIV-UHFFFAOYSA-N 0 0 183.211 0.311 10 0 ACAERN Cn1ncc(N)c1-c1ccc(N)nc1 75878288 572910833 /nfs/dbraw/zinc/91/08/33/572910833.db2.gz WNXUBLLGFILQPI-UHFFFAOYSA-N 0 0 189.222 0.647 10 0 ACAERN C[C@@H]([NH2+]C(C)(C)CO)[C@@H](C)C(=O)[O-] 86299062 572909838 /nfs/dbraw/zinc/90/98/38/572909838.db2.gz LUCFZJLAVKFWMC-RNFRBKRXSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@H]([NH2+][C@H](C)CO)[C@@H](C)C(=O)[O-] 86299109 572909847 /nfs/dbraw/zinc/90/98/47/572909847.db2.gz BTJVTFFVURZREZ-QYNIQEEDSA-N 0 0 175.228 0.066 10 0 ACAERN CCOC(=O)C(=O)c1nc(C)co1 75865686 572909848 /nfs/dbraw/zinc/90/98/48/572909848.db2.gz AYQZEBBQYWORHT-UHFFFAOYSA-N 0 0 183.163 0.729 10 0 ACAERN Cn1ncc(C(=O)[O-])c1[C@@H]1CCC[NH2+]1 75868460 572909863 /nfs/dbraw/zinc/90/98/63/572909863.db2.gz KIDKUXYAXMDTDC-ZETCQYMHSA-N 0 0 195.222 0.543 10 0 ACAERN C[C@H](CO)C[NH2+][C@H](C)[C@@H](C)C(=O)[O-] 86302333 572909865 /nfs/dbraw/zinc/90/98/65/572909865.db2.gz OEQFYAPIEYZQDC-XLPZGREQSA-N 0 0 189.255 0.314 10 0 ACAERN CCOC(=O)c1coc(C(=N)NO)n1 75848369 572909886 /nfs/dbraw/zinc/90/98/86/572909886.db2.gz CDWSHSOZYLHYRL-UHFFFAOYSA-N 0 0 199.166 0.155 10 0 ACAERN C[C@H]([NH2+]C(C)(C)CO)[C@H](C)C(=O)[O-] 86299064 572909893 /nfs/dbraw/zinc/90/98/93/572909893.db2.gz LUCFZJLAVKFWMC-BQBZGAKWSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@@H](O)[C@@](C)(N)C(=O)OC(C)(C)C 308185070 572909895 /nfs/dbraw/zinc/90/98/95/572909895.db2.gz FDEIRVWDJXAIHJ-HZGVNTEJSA-N 0 0 189.255 0.426 10 0 ACAERN O=C(Cc1ccoc1)OC1COC1 308184215 572909902 /nfs/dbraw/zinc/90/99/02/572909902.db2.gz IDZNAUPSGYFDSV-UHFFFAOYSA-N 0 0 182.175 0.764 10 0 ACAERN CCO[C@H](C)C(=O)c1ncnn1C 308183920 572909906 /nfs/dbraw/zinc/90/99/06/572909906.db2.gz DRKCICOAWVCAHV-ZCFIWIBFSA-N 0 0 183.211 0.423 10 0 ACAERN C[C@H]([NH2+]C(C)(C)CO)[C@@H](C)C(=O)[O-] 86299067 572909928 /nfs/dbraw/zinc/90/99/28/572909928.db2.gz LUCFZJLAVKFWMC-RQJHMYQMSA-N 0 0 189.255 0.456 10 0 ACAERN CSc1nnc(CCO)n1C1CC1 75864429 572909940 /nfs/dbraw/zinc/90/99/40/572909940.db2.gz UOLINYZEABRCER-UHFFFAOYSA-N 0 0 199.279 0.870 10 0 ACAERN N=C(NO)c1nc2cccnc2s1 75848142 572909983 /nfs/dbraw/zinc/90/99/83/572909983.db2.gz NGBSVAOSJFSJDG-UHFFFAOYSA-N 0 0 194.219 0.995 10 0 ACAERN CC[N@H+](C)C[C@@H](O)C[C@H](C)C(=O)[O-] 308184656 572910033 /nfs/dbraw/zinc/91/00/33/572910033.db2.gz FDATVRVTAOEZCL-YUMQZZPRSA-N 0 0 189.255 0.410 10 0 ACAERN Cc1coc(C(=N)NO)n1 75848344 572910063 /nfs/dbraw/zinc/91/00/63/572910063.db2.gz CVZFGSIYOSJXRM-UHFFFAOYSA-N 0 0 141.130 0.287 10 0 ACAERN CC[C@H](CO)[NH2+][C@@H](C)[C@@H](C)C(=O)[O-] 86299040 572910070 /nfs/dbraw/zinc/91/00/70/572910070.db2.gz NSHTYQDKQJUSBA-GJMOJQLCSA-N 0 0 189.255 0.456 10 0 ACAERN CON[C@H](C)[C@@H](C)C(=O)OC 86302301 572910104 /nfs/dbraw/zinc/91/01/04/572910104.db2.gz VXDNRIYNEOPZAZ-PHDIDXHHSA-N 0 0 161.201 0.335 10 0 ACAERN CC[N@H+](CCO)[C@@H](C)[C@@H](C)C(=O)[O-] 86306662 572910115 /nfs/dbraw/zinc/91/01/15/572910115.db2.gz XQXSSKYSROYKRH-SFYZADRCSA-N 0 0 189.255 0.410 10 0 ACAERN C[C@@]1(N2C(=O)CNC2=O)CCCOC1 235400242 572910848 /nfs/dbraw/zinc/91/08/48/572910848.db2.gz VMACVBAYVDQREC-SECBINFHSA-N 0 0 198.222 0.107 10 0 ACAERN OCCc1ncc2cnccn12 75864269 572910152 /nfs/dbraw/zinc/91/01/52/572910152.db2.gz YEHTYJKDKDCLSA-UHFFFAOYSA-N 0 0 163.180 0.264 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[N@H+](C)CCO 86306652 572910182 /nfs/dbraw/zinc/91/01/82/572910182.db2.gz RFLDEASEUJDZRP-NKWVEPMBSA-N 0 0 175.228 0.020 10 0 ACAERN CNC(=S)c1nc(C)co1 75856772 572910194 /nfs/dbraw/zinc/91/01/94/572910194.db2.gz SYMJCLARKRAHLV-UHFFFAOYSA-N 0 0 156.210 0.878 10 0 ACAERN CCOC(=O)C(=O)c1nccn1CC 75865516 572910281 /nfs/dbraw/zinc/91/02/81/572910281.db2.gz JQAFTMJHAFPQJM-UHFFFAOYSA-N 0 0 196.206 0.649 10 0 ACAERN CC[S@@](=O)[C@H](C)[C@@H](C)C(=O)OC 86309489 572910282 /nfs/dbraw/zinc/91/02/82/572910282.db2.gz DGPOINKLHNQFEV-QHMRUWFYSA-N 0 0 192.280 0.953 10 0 ACAERN CCC[C@@H](CO)Cc1cnn(C)n1 308185701 572910374 /nfs/dbraw/zinc/91/03/74/572910374.db2.gz FSKOJZJNFYPLLV-MRVPVSSYSA-N 0 0 183.255 0.766 10 0 ACAERN CCON[C@@H](C)[C@@H](C)C(=O)OC 86302320 572910420 /nfs/dbraw/zinc/91/04/20/572910420.db2.gz LLZRTVCTPZTFSA-RQJHMYQMSA-N 0 0 175.228 0.725 10 0 ACAERN CCONC[C@@H]1CC2(CC2)C(=O)O1 308185345 572910486 /nfs/dbraw/zinc/91/04/86/572910486.db2.gz ISMSSPLWJPSFRH-ZETCQYMHSA-N 0 0 185.223 0.623 10 0 ACAERN C[C@@H]([C@@H](C)C(=O)[O-])[N@H+](C)CCO 86306657 572910455 /nfs/dbraw/zinc/91/04/55/572910455.db2.gz RFLDEASEUJDZRP-RQJHMYQMSA-N 0 0 175.228 0.020 10 0 ACAERN O=C(NCC1CC1)N[C@@H]1C[C@@H]1CO 308181666 572910461 /nfs/dbraw/zinc/91/04/61/572910461.db2.gz GWGRDQPJWMDWJC-HTQZYQBOSA-N 0 0 184.239 0.076 10 0 ACAERN C[NH2+]CCN(C)[C@H](C)[C@H](C)C(=O)[O-] 86308049 572910470 /nfs/dbraw/zinc/91/04/70/572910470.db2.gz VAZBKAZTMIVMBR-JGVFFNPUSA-N 0 0 188.271 0.247 10 0 ACAERN CNC(=S)c1c(C)nn(C)c1C 75856522 572910497 /nfs/dbraw/zinc/91/04/97/572910497.db2.gz CPIAPTMJPDPIKT-UHFFFAOYSA-N 0 0 183.280 0.932 10 0 ACAERN CCON[C@@H](C)[C@H](C)C(=O)OC 86302325 572910504 /nfs/dbraw/zinc/91/05/04/572910504.db2.gz LLZRTVCTPZTFSA-BQBZGAKWSA-N 0 0 175.228 0.725 10 0 ACAERN C[C@H](O)C[N@H+](C)[C@@H](C)[C@@H](C)C(=O)[O-] 86307617 572910516 /nfs/dbraw/zinc/91/05/16/572910516.db2.gz YMWKMSAVWVOGLO-RNJXMRFFSA-N 0 0 189.255 0.408 10 0 ACAERN C/C=C\CS(=O)(=O)c1cnccn1 308185339 572910519 /nfs/dbraw/zinc/91/05/19/572910519.db2.gz JIRSLYCFRLCKQN-IHWYPQMZSA-N 0 0 198.247 0.826 10 0 ACAERN CCOCCCC(=O)C(=O)OCC 689512010 572910596 /nfs/dbraw/zinc/91/05/96/572910596.db2.gz ZYKSUDXZOUPPJA-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN C=Cn1ccnc1-c1noc(CN)n1 75879102 572910880 /nfs/dbraw/zinc/91/08/80/572910880.db2.gz NWVOHXFDKIFQEC-UHFFFAOYSA-N 0 0 191.194 0.492 10 0 ACAERN C[NH2+]CCN(C)[C@@H](C)[C@@H](C)C(=O)[O-] 86308055 572910711 /nfs/dbraw/zinc/91/07/11/572910711.db2.gz VAZBKAZTMIVMBR-SFYZADRCSA-N 0 0 188.271 0.247 10 0 ACAERN CNC(=S)c1ccc(N)nc1 75856510 572910695 /nfs/dbraw/zinc/91/06/95/572910695.db2.gz MKAYZQNODJGQGZ-UHFFFAOYSA-N 0 0 167.237 0.559 10 0 ACAERN CNC(=S)c1cnc(N(C)C)nc1 75856616 572910718 /nfs/dbraw/zinc/91/07/18/572910718.db2.gz IHIYBKBCVNTSJD-UHFFFAOYSA-N 0 0 196.279 0.438 10 0 ACAERN O=C(NCC1CC1)N[C@H]1C[C@@H]1CO 308181669 572910900 /nfs/dbraw/zinc/91/09/00/572910900.db2.gz GWGRDQPJWMDWJC-SFYZADRCSA-N 0 0 184.239 0.076 10 0 ACAERN [NH3+][C@H]1C[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]2C1 250515104 572910959 /nfs/dbraw/zinc/91/09/59/572910959.db2.gz GAIJYCPJQARXAP-SOSBWXJGSA-N 0 0 169.224 0.835 10 0 ACAERN C[C@@H]([C@@H](C)C(=O)[O-])[NH+]1CC(CO)C1 86310821 572910966 /nfs/dbraw/zinc/91/09/66/572910966.db2.gz GJUKAZDHOBQKKI-RQJHMYQMSA-N 0 0 187.239 0.020 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](C)[N@H+](C)CCO 86306655 572910974 /nfs/dbraw/zinc/91/09/74/572910974.db2.gz RFLDEASEUJDZRP-BQBZGAKWSA-N 0 0 175.228 0.020 10 0 ACAERN CC(C)N1CC[C@H](C(=O)[O-])[C@@H]([NH3+])C1 250515488 572911052 /nfs/dbraw/zinc/91/10/52/572911052.db2.gz QMOGDDHISVGZMU-YUMQZZPRSA-N 0 0 186.255 0.129 10 0 ACAERN COCC[N@H+](C)[C@@H](C)[C@H](C)C(=O)[O-] 86306951 572911069 /nfs/dbraw/zinc/91/10/69/572911069.db2.gz AKPBFJYDQLIFLD-YUMQZZPRSA-N 0 0 189.255 0.674 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](C)[NH+]1CC(CO)C1 86310820 572911084 /nfs/dbraw/zinc/91/10/84/572911084.db2.gz GJUKAZDHOBQKKI-BQBZGAKWSA-N 0 0 187.239 0.020 10 0 ACAERN CNC(=S)c1nccn1C 75856608 572911094 /nfs/dbraw/zinc/91/10/94/572911094.db2.gz SCGNTQLFAULISF-UHFFFAOYSA-N 0 0 155.226 0.315 10 0 ACAERN CON[C@@H](C)[C@@H](C)C(=O)OC 86302304 572911109 /nfs/dbraw/zinc/91/11/09/572911109.db2.gz VXDNRIYNEOPZAZ-RITPCOANSA-N 0 0 161.201 0.335 10 0 ACAERN Nc1cc(-c2nccn2O)[nH]n1 75880111 572911113 /nfs/dbraw/zinc/91/11/13/572911113.db2.gz ACVNKKVRBJEAHT-UHFFFAOYSA-N 0 0 165.156 0.093 10 0 ACAERN CNC(=S)c1c(C)n[nH]c1C 75856513 572911250 /nfs/dbraw/zinc/91/12/50/572911250.db2.gz RUXILQWXKLLJKL-UHFFFAOYSA-N 0 0 169.253 0.921 10 0 ACAERN NCc1nc(-c2ncco2)no1 75879207 572911255 /nfs/dbraw/zinc/91/12/55/572911255.db2.gz BZYOYPUBHXOGFW-UHFFFAOYSA-N 0 0 166.140 0.183 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1cn(CC)cn1 308181990 572911266 /nfs/dbraw/zinc/91/12/66/572911266.db2.gz HTYYVUALERWLPO-BDAKNGLRSA-N 0 0 184.239 0.707 10 0 ACAERN CC[C@H](CO)[NH2+][C@H](C)[C@@H](C)C(=O)[O-] 86299045 572911267 /nfs/dbraw/zinc/91/12/67/572911267.db2.gz NSHTYQDKQJUSBA-BWZBUEFSSA-N 0 0 189.255 0.456 10 0 ACAERN NCc1nc(-c2ccccc2N)no1 75878944 572911333 /nfs/dbraw/zinc/91/13/33/572911333.db2.gz QWNNOWHRPOCRKX-UHFFFAOYSA-N 0 0 190.206 0.778 10 0 ACAERN [NH3+][C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]2C1 250515109 572911371 /nfs/dbraw/zinc/91/13/71/572911371.db2.gz GAIJYCPJQARXAP-WZQOZDJLSA-N 0 0 169.224 0.835 10 0 ACAERN Cc1nc(-c2noc(CN)n2)oc1C 75879210 572911356 /nfs/dbraw/zinc/91/13/56/572911356.db2.gz CQCAPEHQSCMECJ-UHFFFAOYSA-N 0 0 194.194 0.800 10 0 ACAERN CNC(=S)c1cnc(OC)nc1 75856617 572911414 /nfs/dbraw/zinc/91/14/14/572911414.db2.gz DQTCPWOCWHOYGP-UHFFFAOYSA-N 0 0 183.236 0.380 10 0 ACAERN C[NH2+]CCN(C)[C@@H](C)[C@H](C)C(=O)[O-] 86308053 572911420 /nfs/dbraw/zinc/91/14/20/572911420.db2.gz VAZBKAZTMIVMBR-YUMQZZPRSA-N 0 0 188.271 0.247 10 0 ACAERN [NH3+][C@H]1C[C@@H]2C[C@H](C(=O)[O-])C[C@@H]2C1 250515086 572911454 /nfs/dbraw/zinc/91/14/54/572911454.db2.gz GAIJYCPJQARXAP-HZFNTPMKSA-N 0 0 169.224 0.835 10 0 ACAERN C[C@H]([NH2+]CCN(C)C)[C@H](C)C(=O)[O-] 86298391 572911479 /nfs/dbraw/zinc/91/14/79/572911479.db2.gz OZHMWSOLMWBKBL-YUMQZZPRSA-N 0 0 188.271 0.247 10 0 ACAERN C[C@H]([NH2+]C1CC(O)C1)[C@H](C)C(=O)[O-] 86302581 572911493 /nfs/dbraw/zinc/91/14/93/572911493.db2.gz BEMRLKOXGDGHPB-LHZZQDSXSA-N 0 0 187.239 0.209 10 0 ACAERN CCO[C@H](C)[C@H](O)[C@H]1CCOC1 250519436 572911504 /nfs/dbraw/zinc/91/15/04/572911504.db2.gz PNESXQSMVAFJBI-VGMNWLOBSA-N 0 0 174.240 0.809 10 0 ACAERN CC(C)N1CC[C@@H](C(=O)[O-])[C@@H]([NH3+])C1 250515485 572911512 /nfs/dbraw/zinc/91/15/12/572911512.db2.gz QMOGDDHISVGZMU-SFYZADRCSA-N 0 0 186.255 0.129 10 0 ACAERN CCc1cc(=O)n(C[C@@H]2CC[NH2+]C2)[n-]1 250518931 572911523 /nfs/dbraw/zinc/91/15/23/572911523.db2.gz OTMFADWDMXPAMX-MRVPVSSYSA-N 0 0 195.266 0.761 10 0 ACAERN C[C@H](CCO)NC(=O)c1ccno1 308182068 572911534 /nfs/dbraw/zinc/91/15/34/572911534.db2.gz GZASLUQRCQVYNR-ZCFIWIBFSA-N 0 0 184.195 0.175 10 0 ACAERN CCc1cc(=O)n(C[C@H]2CC[NH2+]C2)[n-]1 250518938 572911547 /nfs/dbraw/zinc/91/15/47/572911547.db2.gz OTMFADWDMXPAMX-QMMMGPOBSA-N 0 0 195.266 0.761 10 0 ACAERN CC1(C)C(=O)[C@](C)(Cl)[C@H]1O 196704543 572920903 /nfs/dbraw/zinc/92/09/03/572920903.db2.gz OSMGVOWNDMSEBG-MHTLYPKNSA-N 0 0 162.616 0.954 10 0 ACAERN [NH3+][C@@H]1C[C@@H]2C[C@H](C(=O)[O-])C[C@@H]2C1 250515091 572911591 /nfs/dbraw/zinc/91/15/91/572911591.db2.gz GAIJYCPJQARXAP-KVFPUHGPSA-N 0 0 169.224 0.835 10 0 ACAERN CCn1ccnc1-c1cc(N)n[nH]1 75880095 572911652 /nfs/dbraw/zinc/91/16/52/572911652.db2.gz QKHZHVIDBAPQCA-UHFFFAOYSA-N 0 0 177.211 0.875 10 0 ACAERN Cc1coc(-c2noc(CN)n2)n1 75879208 572911669 /nfs/dbraw/zinc/91/16/69/572911669.db2.gz JIRFCIDPYLEMAW-UHFFFAOYSA-N 0 0 180.167 0.492 10 0 ACAERN CNC(=S)c1c[nH]nc1C 75856500 572911676 /nfs/dbraw/zinc/91/16/76/572911676.db2.gz UGGSDJOMGZTXOS-UHFFFAOYSA-N 0 0 155.226 0.613 10 0 ACAERN CCO[C@H](C)[C@@H](O)[C@H]1CCOC1 250519432 572911694 /nfs/dbraw/zinc/91/16/94/572911694.db2.gz PNESXQSMVAFJBI-HRDYMLBCSA-N 0 0 174.240 0.809 10 0 ACAERN NCc1nc(-c2ccc(N)nc2)no1 75878946 572911728 /nfs/dbraw/zinc/91/17/28/572911728.db2.gz MLTYTQMKHQNQND-UHFFFAOYSA-N 0 0 191.194 0.173 10 0 ACAERN CCCNC(=O)COc1cn[nH]c1 308181920 572911730 /nfs/dbraw/zinc/91/17/30/572911730.db2.gz HPJYBBHZHDLYRS-UHFFFAOYSA-N 0 0 183.211 0.315 10 0 ACAERN O=C(NCC1CC1)N[C@H]1C[C@H]1CO 308181670 572911734 /nfs/dbraw/zinc/91/17/34/572911734.db2.gz GWGRDQPJWMDWJC-YUMQZZPRSA-N 0 0 184.239 0.076 10 0 ACAERN CNC(=S)c1ncccn1 75856615 572911735 /nfs/dbraw/zinc/91/17/35/572911735.db2.gz MHSKJRDQQAUAGX-UHFFFAOYSA-N 0 0 153.210 0.372 10 0 ACAERN O=C(NC1(CCO)CCC1)C1CC1 308185372 572911769 /nfs/dbraw/zinc/91/17/69/572911769.db2.gz IUBLWZFOGPUWAV-UHFFFAOYSA-N 0 0 183.251 0.818 10 0 ACAERN COCCCC(=O)Nn1cccc1 308182112 572912268 /nfs/dbraw/zinc/91/22/68/572912268.db2.gz HAJOTRBZSCMNKR-UHFFFAOYSA-N 0 0 182.223 0.985 10 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184.243 0.253 10 0 ACAERN COC[C@@H](N)c1nnc(C)n1C(C)C 88001841 572915830 /nfs/dbraw/zinc/91/58/30/572915830.db2.gz VBUUZJAAVHDNDE-MRVPVSSYSA-N 0 0 198.270 0.814 10 0 ACAERN CCc1nnc([C@H](N)COC)[nH]1 88001803 572915837 /nfs/dbraw/zinc/91/58/37/572915837.db2.gz RMQQHTBDZIODLH-RXMQYKEDSA-N 0 0 170.216 0.013 10 0 ACAERN C[C@@H]1C[C@@H](n2cnnc2CO)CCO1 235402160 572916179 /nfs/dbraw/zinc/91/61/79/572916179.db2.gz OCNPRPKCOAOWLW-SFYZADRCSA-N 0 0 197.238 0.510 10 0 ACAERN CN1C=Cc2ncccc2[C@@H]1N 196969192 572916992 /nfs/dbraw/zinc/91/69/92/572916992.db2.gz QHLXUDGWEVJSIH-SECBINFHSA-N 0 0 161.208 0.955 10 0 ACAERN CCn1ccnc1N1CCC[C@@H](O)C1 50614467 572917024 /nfs/dbraw/zinc/91/70/24/572917024.db2.gz WUFFHVIREVDBCA-SECBINFHSA-N 0 0 195.266 0.864 10 0 ACAERN CC(C)OCC(=O)c1cnn(C)n1 308188317 572916251 /nfs/dbraw/zinc/91/62/51/572916251.db2.gz LNRAUMIIBDWMIZ-UHFFFAOYSA-N 0 0 183.211 0.423 10 0 ACAERN C[C@@]1(N2C[C@H](O)CC2=O)CCCOC1 235403120 572916270 /nfs/dbraw/zinc/91/62/70/572916270.db2.gz 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/nfs/dbraw/zinc/91/64/93/572916493.db2.gz UOLGNELRQZROIW-KZVJFYERSA-N 0 0 199.250 0.210 10 0 ACAERN CC1=NC[C@H](O)CC1 72231387 572916530 /nfs/dbraw/zinc/91/65/30/572916530.db2.gz PHNJHDMXDJKUDH-ZCFIWIBFSA-N 0 0 113.160 0.602 10 0 ACAERN CCC(C)(C)NC(=O)[C@H](C)ON 86335430 572916720 /nfs/dbraw/zinc/91/67/20/572916720.db2.gz XKYRBJKAYBMUQL-LURJTMIESA-N 0 0 174.244 0.570 10 0 ACAERN CCN(CC)C(=O)[C@@H](C)ON 86335651 572916542 /nfs/dbraw/zinc/91/65/42/572916542.db2.gz NIRSPQNKIGHCMT-ZCFIWIBFSA-N 0 0 160.217 0.134 10 0 ACAERN OC[C@@]1(COCc2ccccc2)CO1 196965822 572916562 /nfs/dbraw/zinc/91/65/62/572916562.db2.gz QGWCXPWDITYCRJ-LLVKDONJSA-N 0 0 194.230 0.965 10 0 ACAERN CCn1nc(Br)nc1N 72226421 572916570 /nfs/dbraw/zinc/91/65/70/572916570.db2.gz ILAZGOQWFYZLLI-UHFFFAOYSA-N 0 0 191.032 0.643 10 0 ACAERN CC1=NO[C@@H](C)[C@H]1CO 196968850 572916597 /nfs/dbraw/zinc/91/65/97/572916597.db2.gz ZCMGMRBVQVNRHP-WDSKDSINSA-N 0 0 129.159 0.390 10 0 ACAERN COC[C@H](N)c1nnc(C)n1C1CC1 88001846 572916598 /nfs/dbraw/zinc/91/65/98/572916598.db2.gz OAAPUJSPBGEYIV-QMMMGPOBSA-N 0 0 196.254 0.568 10 0 ACAERN CC1=NO[C@@H](CO)[C@H]1C 196968870 572916628 /nfs/dbraw/zinc/91/66/28/572916628.db2.gz DZUVMBQWGNIECK-NJGYIYPDSA-N 0 0 129.159 0.390 10 0 ACAERN CC(=O)N1CCC[C@@H]1CCC(N)=O 238045257 572916641 /nfs/dbraw/zinc/91/66/41/572916641.db2.gz GQJSCYCPXNOADC-MRVPVSSYSA-N 0 0 184.239 0.263 10 0 ACAERN C=CC(=O)OC[C@H]1CCNC1=S 238040739 572916649 /nfs/dbraw/zinc/91/66/49/572916649.db2.gz HCQDCKOJLRNTCA-ZCFIWIBFSA-N 0 0 185.248 0.653 10 0 ACAERN CCc1cc(CON)n(CC)n1 86335502 572916655 /nfs/dbraw/zinc/91/66/55/572916655.db2.gz XRBFOHXBSOVVOK-UHFFFAOYSA-N 0 0 169.228 0.856 10 0 ACAERN CCC[C@@H](C)NC(=O)[C@H](C)ON 86335640 572916723 /nfs/dbraw/zinc/91/67/23/572916723.db2.gz YLHVJMWVXQCOMP-RQJHMYQMSA-N 0 0 174.244 0.570 10 0 ACAERN CNC(=O)/N=c1/scc(C)n1C 72230959 572916695 /nfs/dbraw/zinc/91/66/95/572916695.db2.gz LAZVDQMMDJQQSB-VQHVLOKHSA-N 0 0 185.252 0.635 10 0 ACAERN C[C@@H](ON)C(=O)NCc1ccco1 86335466 572916698 /nfs/dbraw/zinc/91/66/98/572916698.db2.gz FCPLDQJLSAMWQY-ZCFIWIBFSA-N 0 0 184.195 0.175 10 0 ACAERN CCC[C@H](C)NC(=O)[C@@H](C)ON 86335639 572916726 /nfs/dbraw/zinc/91/67/26/572916726.db2.gz YLHVJMWVXQCOMP-NKWVEPMBSA-N 0 0 174.244 0.570 10 0 ACAERN Cc1nc(C)c(O)cc1N 72231586 572916712 /nfs/dbraw/zinc/91/67/12/572916712.db2.gz VPCUQNBQTBATHX-UHFFFAOYSA-N 0 0 138.170 0.986 10 0 ACAERN CC(=O)C(=O)OCc1ccco1 238045360 572916727 /nfs/dbraw/zinc/91/67/27/572916727.db2.gz YYYFJWMZUHEIHC-UHFFFAOYSA-N 0 0 168.148 0.912 10 0 ACAERN COC[C@@H](N)c1nncn1C(C)C 88001869 572916744 /nfs/dbraw/zinc/91/67/44/572916744.db2.gz AXBHODVQFCJCRK-SSDOTTSWSA-N 0 0 184.243 0.505 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]2[C@@H](O)CCC[C@@H]2C[NH2+]1 72232782 572916789 /nfs/dbraw/zinc/91/67/89/572916789.db2.gz GYHQYYFRGWWDPL-XGEHTFHBSA-N 0 0 199.250 0.210 10 0 ACAERN NOCCCOCC(F)(F)F 86335535 572916839 /nfs/dbraw/zinc/91/68/39/572916839.db2.gz BUIWMPHNNKYTOU-UHFFFAOYSA-N 0 0 173.134 0.846 10 0 ACAERN CC(C)CCNC(=O)[C@H](C)ON 86335307 572916842 /nfs/dbraw/zinc/91/68/42/572916842.db2.gz BMRICUIDUHJLDP-ZETCQYMHSA-N 0 0 174.244 0.428 10 0 ACAERN CC(C)CCNC(=O)[C@@H](C)ON 86335305 572916852 /nfs/dbraw/zinc/91/68/52/572916852.db2.gz BMRICUIDUHJLDP-SSDOTTSWSA-N 0 0 174.244 0.428 10 0 ACAERN COC[C@@H](N)c1nnc(C)n1C1CC1 88001845 572916889 /nfs/dbraw/zinc/91/68/89/572916889.db2.gz OAAPUJSPBGEYIV-MRVPVSSYSA-N 0 0 196.254 0.568 10 0 ACAERN CCn1ccnc1N[C@@H](C)C(=O)OC 50608448 572916941 /nfs/dbraw/zinc/91/69/41/572916941.db2.gz CCZYSURYMBDDPW-ZETCQYMHSA-N 0 0 197.238 0.876 10 0 ACAERN Cc1cs/c(=N/C(N)=O)n1C 72230955 572916942 /nfs/dbraw/zinc/91/69/42/572916942.db2.gz PFSORYKSPHVIBB-SOFGYWHQSA-N 0 0 171.225 0.374 10 0 ACAERN C/C=C(/CO)C[C@H](C)[C@](C)(O)CO 237985609 572916952 /nfs/dbraw/zinc/91/69/52/572916952.db2.gz GZIUWEXCFRRFIA-ICDUHSAJSA-N 0 0 188.267 0.695 10 0 ACAERN C[C@H](ON)C(=O)NCc1ccco1 86335465 572917081 /nfs/dbraw/zinc/91/70/81/572917081.db2.gz FCPLDQJLSAMWQY-LURJTMIESA-N 0 0 184.195 0.175 10 0 ACAERN CCn1cc[nH+]c1N[C@@H](C)C(=O)[O-] 50607620 572917001 /nfs/dbraw/zinc/91/70/01/572917001.db2.gz OPNVNROCMLJSNK-LURJTMIESA-N 0 0 183.211 0.788 10 0 ACAERN CC(C)C[C@H](CO)NC=O 50607517 572917005 /nfs/dbraw/zinc/91/70/05/572917005.db2.gz IKIJDZZVCIOESY-SSDOTTSWSA-N 0 0 145.202 0.139 10 0 ACAERN CCCc1nnc([C@H](N)COC)[nH]1 88001815 572917038 /nfs/dbraw/zinc/91/70/38/572917038.db2.gz ITGZGYFWDGAADX-ZCFIWIBFSA-N 0 0 184.243 0.403 10 0 ACAERN COC[C@H](N)c1nncn1C(C)C 88001870 572917057 /nfs/dbraw/zinc/91/70/57/572917057.db2.gz AXBHODVQFCJCRK-ZETCQYMHSA-N 0 0 184.243 0.505 10 0 ACAERN CCCc1nnc([C@@H](N)COC)[nH]1 88001816 572917339 /nfs/dbraw/zinc/91/73/39/572917339.db2.gz ITGZGYFWDGAADX-LURJTMIESA-N 0 0 184.243 0.403 10 0 ACAERN CCCn1c(C)nnc1[C@@H](N)COC 88001838 572917359 /nfs/dbraw/zinc/91/73/59/572917359.db2.gz WDSLCUAXFDQRGH-QMMMGPOBSA-N 0 0 198.270 0.643 10 0 ACAERN COC[C@H](N)c1nncn1C1CC1 88001873 572917362 /nfs/dbraw/zinc/91/73/62/572917362.db2.gz LAUDZICPHJONQO-ZETCQYMHSA-N 0 0 182.227 0.259 10 0 ACAERN C/C(=C\COC=O)C[C@H]1CCC(=O)N1 238046491 572917422 /nfs/dbraw/zinc/91/74/22/572917422.db2.gz IZNFPROZQMVYES-VGANXODHSA-N 0 0 197.234 0.774 10 0 ACAERN CC1=NO[C@@H](CO)[C@@H]1C 196968884 572917431 /nfs/dbraw/zinc/91/74/31/572917431.db2.gz DZUVMBQWGNIECK-XINAWCOVSA-N 0 0 129.159 0.390 10 0 ACAERN CCCn1cnnc1[C@@H](N)COC 88001866 572917434 /nfs/dbraw/zinc/91/74/34/572917434.db2.gz KKSHOPKZOZNOEH-ZETCQYMHSA-N 0 0 184.243 0.334 10 0 ACAERN c1cnc2onnc2c1 72230823 572917452 /nfs/dbraw/zinc/91/74/52/572917452.db2.gz RWXCVESEMJNNMF-UHFFFAOYSA-N 0 0 121.099 0.618 10 0 ACAERN COC[C@@H](N)c1nncn1C1CC1 88001874 572917490 /nfs/dbraw/zinc/91/74/90/572917490.db2.gz LAUDZICPHJONQO-SSDOTTSWSA-N 0 0 182.227 0.259 10 0 ACAERN C/C(=C\COC=O)C[C@@H]1CCC(=O)N1 238044877 572917499 /nfs/dbraw/zinc/91/74/99/572917499.db2.gz IZNFPROZQMVYES-SGDMMICCSA-N 0 0 197.234 0.774 10 0 ACAERN CC1=NC[C@@H](O)CC1 72231388 572917511 /nfs/dbraw/zinc/91/75/11/572917511.db2.gz PHNJHDMXDJKUDH-LURJTMIESA-N 0 0 113.160 0.602 10 0 ACAERN CC(C)NC(=O)c1nccn1O 75907686 572918922 /nfs/dbraw/zinc/91/89/22/572918922.db2.gz BHESFMABFKQJCK-UHFFFAOYSA-N 0 0 169.184 0.259 10 0 ACAERN CC1=NO[C@H](CO)[C@H]1C 196968896 572917612 /nfs/dbraw/zinc/91/76/12/572917612.db2.gz DZUVMBQWGNIECK-UJURSFKZSA-N 0 0 129.159 0.390 10 0 ACAERN CC[C@@H](C)CNC(=O)[C@@H]([NH3+])COC 88004149 572917620 /nfs/dbraw/zinc/91/76/20/572917620.db2.gz HDGDOYLDVQOIFB-SFYZADRCSA-N 0 0 188.271 0.122 10 0 ACAERN CC[C@H](C)CNC(=O)[C@@H]([NH3+])COC 88004150 572917635 /nfs/dbraw/zinc/91/76/35/572917635.db2.gz HDGDOYLDVQOIFB-YUMQZZPRSA-N 0 0 188.271 0.122 10 0 ACAERN CC[C@@H](C)CNC(=O)[C@H]([NH3+])COC 88004147 572917647 /nfs/dbraw/zinc/91/76/47/572917647.db2.gz HDGDOYLDVQOIFB-HTQZYQBOSA-N 0 0 188.271 0.122 10 0 ACAERN O=C([O-])[C@]1(CCCCO)CC[NH2+]C1 86341555 572917673 /nfs/dbraw/zinc/91/76/73/572917673.db2.gz SOSJVOZUTDFLLF-SECBINFHSA-N 0 0 187.239 0.213 10 0 ACAERN c1cnc2nonc2c1 72230824 572917712 /nfs/dbraw/zinc/91/77/12/572917712.db2.gz CSXNUSFEISIXCN-UHFFFAOYSA-N 0 0 121.099 0.618 10 0 ACAERN CCCCc1nc(C[NH2+]C)cc(=O)[nH]1 86324649 572918982 /nfs/dbraw/zinc/91/89/82/572918982.db2.gz WKLBWYHFOUREND-UHFFFAOYSA-N 0 0 195.266 0.832 10 0 ACAERN O=C([O-])[C@]1(CCCO)CCC[NH2+]C1 86341309 572919253 /nfs/dbraw/zinc/91/92/53/572919253.db2.gz PKBOIEKSVGNTTE-VIFPVBQESA-N 0 0 187.239 0.213 10 0 ACAERN C=CC(=O)OC[C@@H]1CCNC1=S 238040701 572917715 /nfs/dbraw/zinc/91/77/15/572917715.db2.gz HCQDCKOJLRNTCA-LURJTMIESA-N 0 0 185.248 0.653 10 0 ACAERN CCCn1cnnc1[C@H](N)COC 88001865 572917782 /nfs/dbraw/zinc/91/77/82/572917782.db2.gz KKSHOPKZOZNOEH-SSDOTTSWSA-N 0 0 184.243 0.334 10 0 ACAERN CCCCc1nc(C[NH3+])cc(=O)[nH]1 86324646 572917844 /nfs/dbraw/zinc/91/78/44/572917844.db2.gz SFCJHBYYPIFYFC-UHFFFAOYSA-N 0 0 181.239 0.571 10 0 ACAERN COC[C@@H](C)[C@@]1(C(=O)[O-])CC[NH2+]C1 86341537 572917873 /nfs/dbraw/zinc/91/78/73/572917873.db2.gz NAESMYQVYHNRBL-VXNVDRBHSA-N 0 0 187.239 0.333 10 0 ACAERN O=C([O-])C1(CCCO)CC[NH2+]CC1 86341261 572917915 /nfs/dbraw/zinc/91/79/15/572917915.db2.gz LJGIMWJVBMQNBU-UHFFFAOYSA-N 0 0 187.239 0.213 10 0 ACAERN CC(C)OC(=O)NC[C@@H](O)C(F)F 232685319 572917953 /nfs/dbraw/zinc/91/79/53/572917953.db2.gz YBAPZCYBEFOIBA-RXMQYKEDSA-N 0 0 197.181 0.747 10 0 ACAERN O=C([O-])C[C@H](O)C[NH2+]CCCCF 308189521 572917958 /nfs/dbraw/zinc/91/79/58/572917958.db2.gz IGSAIKHPGBALKC-ZETCQYMHSA-N 0 0 193.218 0.161 10 0 ACAERN CC[C@H](O)C[C@@]1(C(=O)[O-])CC[NH2+]C1 86341445 572917986 /nfs/dbraw/zinc/91/79/86/572917986.db2.gz ZNTUYQTVZHOVKK-CBAPKCEASA-N 0 0 187.239 0.212 10 0 ACAERN CC(=O)[C@H](O)[C@@H](O)CC(C)(C)C 238065565 572918019 /nfs/dbraw/zinc/91/80/19/572918019.db2.gz COBNFYXHZZNKFD-YUMQZZPRSA-N 0 0 174.240 0.733 10 0 ACAERN O=C1C[NH2+]C[C@H]1CCOCC1CCC1 714600257 572918064 /nfs/dbraw/zinc/91/80/64/572918064.db2.gz SYIXUCUVTWYXBE-SNVBAGLBSA-N 0 0 197.278 0.982 10 0 ACAERN CC(=O)O[C@@H]1CCC[C@H]1[C@@H](O)CO 308189543 572918106 /nfs/dbraw/zinc/91/81/06/572918106.db2.gz IIGBRUWELCZEFZ-XHNCKOQMSA-N 0 0 188.223 0.071 10 0 ACAERN NC(=O)/C=C\C(=O)N1CCCCC1 308189410 572920264 /nfs/dbraw/zinc/92/02/64/572920264.db2.gz MGFYVSWUDFRDOJ-PLNGDYQASA-N 0 0 182.223 0.040 10 0 ACAERN C/C=C(\C)[C@@H](O)CO 168444366 572918172 /nfs/dbraw/zinc/91/81/72/572918172.db2.gz IRGJLURNJXLEBQ-QVQDZQDPSA-N 0 0 116.160 0.306 10 0 ACAERN CC(=O)C1([C@](C)(O)CCO)CC1 238057604 572918207 /nfs/dbraw/zinc/91/82/07/572918207.db2.gz SLCKQVYLFIYCGI-MRVPVSSYSA-N 0 0 172.224 0.489 10 0 ACAERN CC(=O)O[C@@H]1CCC[C@@H]1[C@@H](O)CO 308189541 572918220 /nfs/dbraw/zinc/91/82/20/572918220.db2.gz IIGBRUWELCZEFZ-HRDYMLBCSA-N 0 0 188.223 0.071 10 0 ACAERN COC[C@@H](C)[C@]1(C(=O)[O-])CC[NH2+]C1 86341535 572918234 /nfs/dbraw/zinc/91/82/34/572918234.db2.gz NAESMYQVYHNRBL-APPZFPTMSA-N 0 0 187.239 0.333 10 0 ACAERN CO[C@@H](C)CN=[S@](N)(=O)C(C)C 404764323 572920269 /nfs/dbraw/zinc/92/02/69/572920269.db2.gz QGLHWNHORDHMIL-MADCSZMMSA-N 0 0 194.300 0.771 10 0 ACAERN O=C1C[NH2+]C[C@@H]1CCOCC1CCC1 714600253 572918367 /nfs/dbraw/zinc/91/83/67/572918367.db2.gz SYIXUCUVTWYXBE-JTQLQIEISA-N 0 0 197.278 0.982 10 0 ACAERN CC(=O)[C@H](O)[C@H](O)CC(C)(C)C 238066417 572918384 /nfs/dbraw/zinc/91/83/84/572918384.db2.gz COBNFYXHZZNKFD-SFYZADRCSA-N 0 0 174.240 0.733 10 0 ACAERN CC(=O)C(CCOCCO)C(C)=O 238052022 572918388 /nfs/dbraw/zinc/91/83/88/572918388.db2.gz NRIOWWRKOCITNE-UHFFFAOYSA-N 0 0 188.223 0.180 10 0 ACAERN COC[C@H](C)[C@]1(C(=O)[O-])CC[NH2+]C1 86341534 572918499 /nfs/dbraw/zinc/91/84/99/572918499.db2.gz NAESMYQVYHNRBL-CBAPKCEASA-N 0 0 187.239 0.333 10 0 ACAERN CC(=O)O[C@@H]1CCC[C@@H]1[C@H](O)CO 308189542 572918501 /nfs/dbraw/zinc/91/85/01/572918501.db2.gz IIGBRUWELCZEFZ-IWSPIJDZSA-N 0 0 188.223 0.071 10 0 ACAERN NC(=O)CCc1nc(C2CC2)no1 308189359 572918588 /nfs/dbraw/zinc/91/85/88/572918588.db2.gz MDOLGNYNSNLCOW-UHFFFAOYSA-N 0 0 181.195 0.365 10 0 ACAERN C[C@@]1(N2CC(=O)NC2=O)CCCOC1 235400618 572918613 /nfs/dbraw/zinc/91/86/13/572918613.db2.gz VTLUVCKHWTXLLD-SECBINFHSA-N 0 0 198.222 0.107 10 0 ACAERN C[C@@]1(N2CC(=O)CC2=O)CCCOC1 235400500 572918638 /nfs/dbraw/zinc/91/86/38/572918638.db2.gz LEBQFEWEPAFAOX-SNVBAGLBSA-N 0 0 197.234 0.357 10 0 ACAERN CC[C@@H](O)C[C@]1(C(=O)[O-])CC[NH2+]C1 86341444 572918827 /nfs/dbraw/zinc/91/88/27/572918827.db2.gz ZNTUYQTVZHOVKK-VXNVDRBHSA-N 0 0 187.239 0.212 10 0 ACAERN Cc1nnc(C(=O)NC(C)C)n1C 75907761 572918721 /nfs/dbraw/zinc/91/87/21/572918721.db2.gz MZYIURIOVWWMMU-UHFFFAOYSA-N 0 0 182.227 0.262 10 0 ACAERN COC(C)(C)CCN1C[C@@H](O)CO1 308189681 572918739 /nfs/dbraw/zinc/91/87/39/572918739.db2.gz MRRVIRWZSADEKH-MRVPVSSYSA-N 0 0 189.255 0.410 10 0 ACAERN Cn1[n-]c([C@H]2CCCC[NH2+]2)cc1=O 72343353 572918743 /nfs/dbraw/zinc/91/87/43/572918743.db2.gz DYCVNHYQRKDJIK-SSDOTTSWSA-N 0 0 181.239 0.528 10 0 ACAERN C[N@@H+]1CCC[C@@H]1[C@@H](N)c1ccncn1 257656558 572918921 /nfs/dbraw/zinc/91/89/21/572918921.db2.gz WZGQVEVHOUETTJ-ZJUUUORDSA-N 0 0 192.266 0.571 10 0 ACAERN CC(=O)NC/C=C/COC(C)=O 238071542 572920345 /nfs/dbraw/zinc/92/03/45/572920345.db2.gz WKXJPFCXYONKEW-ONEGZZNKSA-N 0 0 171.196 0.242 10 0 ACAERN C[N@@H+]1CCC[C@H]1[C@@H](N)c1ccncn1 257656556 572918978 /nfs/dbraw/zinc/91/89/78/572918978.db2.gz WZGQVEVHOUETTJ-UWVGGRQHSA-N 0 0 192.266 0.571 10 0 ACAERN O=C1CC[C@H](C(=O)OCCCF)O1 308189649 572919035 /nfs/dbraw/zinc/91/90/35/572919035.db2.gz MQXGEKBSOZWOQO-ZCFIWIBFSA-N 0 0 190.170 0.595 10 0 ACAERN COC[C@H](O)CCC(=O)C(C)C 86353187 572920290 /nfs/dbraw/zinc/92/02/90/572920290.db2.gz DNFPVZKGXIHMJN-MRVPVSSYSA-N 0 0 174.240 0.999 10 0 ACAERN Cn1nc([C@@H]([NH3+])C(=O)[O-])cc1C1CC1 107184765 572919184 /nfs/dbraw/zinc/91/91/84/572919184.db2.gz FXTONGWQZWVUPJ-MRVPVSSYSA-N 0 0 195.222 0.382 10 0 ACAERN CC(C)(C)C[C@@H]([NH3+])C[P@@](=O)([O-])O 238067494 572919193 /nfs/dbraw/zinc/91/91/93/572919193.db2.gz VQZWMVUGGQWXON-ZCFIWIBFSA-N 0 0 195.199 0.928 10 0 ACAERN CC[C@@H](C[C@@H](O)COC)C(C)=O 86353840 572920292 /nfs/dbraw/zinc/92/02/92/572920292.db2.gz BGOYKENWZGDQNZ-DTWKUNHWSA-N 0 0 174.240 0.999 10 0 ACAERN COC[C@H](C)[C@@]1(C(=O)[O-])CC[NH2+]C1 86341536 572919221 /nfs/dbraw/zinc/91/92/21/572919221.db2.gz NAESMYQVYHNRBL-IONNQARKSA-N 0 0 187.239 0.333 10 0 ACAERN C/C=C/c1nnc(C[C@@H]([NH3+])C(=O)[O-])o1 238068371 572919279 /nfs/dbraw/zinc/91/92/79/572919279.db2.gz HEXHYLFAYWLMFL-WVSAJJKCSA-N 0 0 197.194 0.057 10 0 ACAERN C[C@@H]1C[N@H+](C)CCCN1/C=C/C(=O)[O-] 235406694 572919293 /nfs/dbraw/zinc/91/92/93/572919293.db2.gz MKFBZAYTXFMQKF-ILFKPUCNSA-N 0 0 198.266 0.611 10 0 ACAERN O=C([O-])[C@@]1(CCCCO)CC[NH2+]C1 86341554 572919353 /nfs/dbraw/zinc/91/93/53/572919353.db2.gz SOSJVOZUTDFLLF-VIFPVBQESA-N 0 0 187.239 0.213 10 0 ACAERN CO[C@@H](C)CN=[S@@](N)(=O)C(C)C 404764321 572919375 /nfs/dbraw/zinc/91/93/75/572919375.db2.gz QGLHWNHORDHMIL-JVXZTZIISA-N 0 0 194.300 0.771 10 0 ACAERN C[C@@]1(Nc2nnc(N)o2)CCCOC1 235404793 572919529 /nfs/dbraw/zinc/91/95/29/572919529.db2.gz XEDVQHCVVRZZIA-MRVPVSSYSA-N 0 0 198.226 0.633 10 0 ACAERN CC(=O)C1([C@@](C)(O)CCO)CC1 238057574 572919392 /nfs/dbraw/zinc/91/93/92/572919392.db2.gz SLCKQVYLFIYCGI-QMMMGPOBSA-N 0 0 172.224 0.489 10 0 ACAERN O=C([O-])[C@@]1(CCCO)CCC[NH2+]C1 86341310 572919413 /nfs/dbraw/zinc/91/94/13/572919413.db2.gz PKBOIEKSVGNTTE-SECBINFHSA-N 0 0 187.239 0.213 10 0 ACAERN Cc1cnnc(N[C@H](C)CC(N)=O)c1 235410595 572919416 /nfs/dbraw/zinc/91/94/16/572919416.db2.gz IPBYXORUALMUBF-SSDOTTSWSA-N 0 0 194.238 0.461 10 0 ACAERN O=C1CCC[C@H]1CCOCCO 86354043 572920296 /nfs/dbraw/zinc/92/02/96/572920296.db2.gz OYLJMSVHHYYWHY-QMMMGPOBSA-N 0 0 172.224 0.755 10 0 ACAERN CO[C@H](C)CN=[S@@](N)(=O)C(C)C 404764320 572919514 /nfs/dbraw/zinc/91/95/14/572919514.db2.gz QGLHWNHORDHMIL-JMCQJSRRSA-N 0 0 194.300 0.771 10 0 ACAERN Nc1cc(-c2ccncc2)c[nH]c1=O 36378566 572920299 /nfs/dbraw/zinc/92/02/99/572920299.db2.gz HFCFQZPWUYBCCF-VIFPVBQESA-N 0 0 187.202 0.403 10 0 ACAERN CCOC[C@@H](O)C[C@H](C)C(C)=O 86353553 572919775 /nfs/dbraw/zinc/91/97/75/572919775.db2.gz UNZUCLXJAVISHG-CBAPKCEASA-N 0 0 174.240 0.999 10 0 ACAERN CC[C@H](C[C@@H](O)COC)C(C)=O 86353842 572919790 /nfs/dbraw/zinc/91/97/90/572919790.db2.gz BGOYKENWZGDQNZ-RKDXNWHRSA-N 0 0 174.240 0.999 10 0 ACAERN CC(=O)O[C@@H]1CCC[C@H]1[C@H](O)CO 308189540 572919794 /nfs/dbraw/zinc/91/97/94/572919794.db2.gz IIGBRUWELCZEFZ-DJLDLDEBSA-N 0 0 188.223 0.071 10 0 ACAERN CC(C)NC(=O)c1ncco1 75907885 572919796 /nfs/dbraw/zinc/91/97/96/572919796.db2.gz ZOVMRRKVJLIRLG-UHFFFAOYSA-N 0 0 154.169 0.813 10 0 ACAERN COCC(=O)CCCCCO 86356006 572919874 /nfs/dbraw/zinc/91/98/74/572919874.db2.gz MKLZKQRSYXMABU-UHFFFAOYSA-N 0 0 160.213 0.755 10 0 ACAERN c1cc2c3c([nH]c2c2c1=NCN=2)CCC3 238054108 572919886 /nfs/dbraw/zinc/91/98/86/572919886.db2.gz PAZVHYCLOATEAJ-UHFFFAOYSA-N 0 0 197.241 0.867 10 0 ACAERN CCOC[C@@H](O)C[C@@H](C)C(C)=O 86353550 572919887 /nfs/dbraw/zinc/91/98/87/572919887.db2.gz UNZUCLXJAVISHG-APPZFPTMSA-N 0 0 174.240 0.999 10 0 ACAERN CO[C@H](C)CN=[S@](N)(=O)C(C)C 404764322 572919999 /nfs/dbraw/zinc/91/99/99/572919999.db2.gz QGLHWNHORDHMIL-KRTXAFLBSA-N 0 0 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83962726 572920607 /nfs/dbraw/zinc/92/06/07/572920607.db2.gz PGYZIEVASKOIHO-RNFRBKRXSA-N 0 0 157.213 0.801 10 0 ACAERN O=C(NCCCF)C1(CCO)CC1 308190491 572920641 /nfs/dbraw/zinc/92/06/41/572920641.db2.gz NKLDPHQWEAJVFL-UHFFFAOYSA-N 0 0 189.230 0.625 10 0 ACAERN C[C@H](CO)Cn1cc(C(N)=S)cn1 308192898 572920714 /nfs/dbraw/zinc/92/07/14/572920714.db2.gz KPFLFKVVSOZZMX-LURJTMIESA-N 0 0 199.279 0.146 10 0 ACAERN COCO[C@@H]1CCCC[C@@H]1O 196703465 572920742 /nfs/dbraw/zinc/92/07/42/572920742.db2.gz QGLIJYYHMDSNIR-JGVFFNPUSA-N 0 0 160.213 0.910 10 0 ACAERN O=C1CCOC12CC2 196700399 572920752 /nfs/dbraw/zinc/92/07/52/572920752.db2.gz IYCGKEKIVIRBDK-UHFFFAOYSA-N 0 0 112.128 0.508 10 0 ACAERN CCOC[C@H](O)CN[C@@H](C)C(F)F 308192515 572921111 /nfs/dbraw/zinc/92/11/11/572921111.db2.gz KKZPLWVYXZTRIV-NKWVEPMBSA-N 0 0 197.225 0.627 10 0 ACAERN COCC(=O)C[C@H]1CCC[C@H]1O 86355970 572920764 /nfs/dbraw/zinc/92/07/64/572920764.db2.gz LCYKSGLDZVAQNC-VXNVDRBHSA-N 0 0 172.224 0.753 10 0 ACAERN O=C(NCC1CC1)C(=O)C(F)(F)F 308192709 572920780 /nfs/dbraw/zinc/92/07/80/572920780.db2.gz PJIHUVFKSNUXLD-UHFFFAOYSA-N 0 0 195.140 0.644 10 0 ACAERN O=C(C[C@@H]1CCCCC1=O)NCCO 86354229 572920798 /nfs/dbraw/zinc/92/07/98/572920798.db2.gz VRMFKPVZLIJDGR-QMMMGPOBSA-N 0 0 199.250 0.244 10 0 ACAERN COC[C@H](O)C[C@H]1CCCC1=O 86354092 572920828 /nfs/dbraw/zinc/92/08/28/572920828.db2.gz NFQNZQRAXCLWDS-HTQZYQBOSA-N 0 0 172.224 0.753 10 0 ACAERN COCC(=O)C[C@@H](C)COC 86355925 572920847 /nfs/dbraw/zinc/92/08/47/572920847.db2.gz WYNKFJGJNSJILS-SSDOTTSWSA-N 0 0 160.213 0.875 10 0 ACAERN C=Cn1ccnc1C(=O)NC1CC1 75908177 572920878 /nfs/dbraw/zinc/92/08/78/572920878.db2.gz KCGLVXSBCPMJSQ-UHFFFAOYSA-N 0 0 177.207 0.876 10 0 ACAERN COCO[C@H]1CCCC[C@@H]1O 196703477 572920884 /nfs/dbraw/zinc/92/08/84/572920884.db2.gz QGLIJYYHMDSNIR-YUMQZZPRSA-N 0 0 160.213 0.910 10 0 ACAERN O=C1C[C@H](C(=O)OCCCF)CN1 308193075 572920892 /nfs/dbraw/zinc/92/08/92/572920892.db2.gz PSEZFGSFJCIGBA-LURJTMIESA-N 0 0 189.186 0.025 10 0 ACAERN CCOC(=O)[C@H](NC)C(F)(F)F 75928893 572920905 /nfs/dbraw/zinc/92/09/05/572920905.db2.gz ZPHTXNBZNCJDDL-BYPYZUCNSA-N 0 0 185.145 0.700 10 0 ACAERN C[C@H](C1CCOCC1)n1nnnc1N 235413523 572920932 /nfs/dbraw/zinc/92/09/32/572920932.db2.gz WWHOCUGNRCPPOJ-ZCFIWIBFSA-N 0 0 197.242 0.243 10 0 ACAERN COCC(=O)C[C@@H]1CCC[C@H]1O 86355968 572920948 /nfs/dbraw/zinc/92/09/48/572920948.db2.gz LCYKSGLDZVAQNC-IONNQARKSA-N 0 0 172.224 0.753 10 0 ACAERN COC[C@@H](O)C[C@H]1CCCC1=O 86354093 572920979 /nfs/dbraw/zinc/92/09/79/572920979.db2.gz NFQNZQRAXCLWDS-SFYZADRCSA-N 0 0 172.224 0.753 10 0 ACAERN COC[C@@H](O)CCC(=O)C(C)C 86353184 572921007 /nfs/dbraw/zinc/92/10/07/572921007.db2.gz DNFPVZKGXIHMJN-QMMMGPOBSA-N 0 0 174.240 0.999 10 0 ACAERN Cn1cnnc1C(=O)NC(C)(C)C 75908861 572921037 /nfs/dbraw/zinc/92/10/37/572921037.db2.gz MLXAGVRNXBFPAI-UHFFFAOYSA-N 0 0 182.227 0.343 10 0 ACAERN CC(=O)[C@@H](C)CCN1CCOCC1 86353428 572921038 /nfs/dbraw/zinc/92/10/38/572921038.db2.gz ZYCNBDKCEKWRJT-VIFPVBQESA-N 0 0 185.267 0.934 10 0 ACAERN C[C@@]1(CCCO)CCC(=O)N1 196702482 572921094 /nfs/dbraw/zinc/92/10/94/572921094.db2.gz QTHVCHHTZGKOMX-MRVPVSSYSA-N 0 0 157.213 0.428 10 0 ACAERN COCC(=O)C[C@H]1CCC[C@@H]1O 86355966 572921096 /nfs/dbraw/zinc/92/10/96/572921096.db2.gz LCYKSGLDZVAQNC-APPZFPTMSA-N 0 0 172.224 0.753 10 0 ACAERN O=C1CCC[C@@H]1CCOCCO 86354040 572921167 /nfs/dbraw/zinc/92/11/67/572921167.db2.gz OYLJMSVHHYYWHY-MRVPVSSYSA-N 0 0 172.224 0.755 10 0 ACAERN Cn1cnnc1C(=O)NCC(C)(C)C 75910298 572921201 /nfs/dbraw/zinc/92/12/01/572921201.db2.gz ULNDFSPPVGLWHT-UHFFFAOYSA-N 0 0 196.254 0.591 10 0 ACAERN COC[C@H](O)C[C@H](C)C(C)=O 86353488 572921219 /nfs/dbraw/zinc/92/12/19/572921219.db2.gz ORACVQKRHLTKES-POYBYMJQSA-N 0 0 160.213 0.609 10 0 ACAERN CC[C@H](C[C@H](O)COC)C(C)=O 86353838 572921260 /nfs/dbraw/zinc/92/12/60/572921260.db2.gz BGOYKENWZGDQNZ-BDAKNGLRSA-N 0 0 174.240 0.999 10 0 ACAERN Cc1nc(C(=O)NC2CC2)n(C)c1C 75908175 572921271 /nfs/dbraw/zinc/92/12/71/572921271.db2.gz NNGNCLOOMTXXPL-UHFFFAOYSA-N 0 0 193.250 0.929 10 0 ACAERN CC(=O)[C@H](C)CCN1CCOCC1 86353430 572921304 /nfs/dbraw/zinc/92/13/04/572921304.db2.gz ZYCNBDKCEKWRJT-SECBINFHSA-N 0 0 185.267 0.934 10 0 ACAERN CC(C)(C)C[C@H]([NH3+])C[P@@](=O)([O-])O 238077842 572921354 /nfs/dbraw/zinc/92/13/54/572921354.db2.gz VQZWMVUGGQWXON-LURJTMIESA-N 0 0 195.199 0.928 10 0 ACAERN COC[C@@H](O)C[C@@H]1CCCC1=O 86354089 572921363 /nfs/dbraw/zinc/92/13/63/572921363.db2.gz NFQNZQRAXCLWDS-YUMQZZPRSA-N 0 0 172.224 0.753 10 0 ACAERN CC(=O)O[C@@]1(C(N)=O)C[C@@H]1C(C)(C)C 238079235 572921400 /nfs/dbraw/zinc/92/14/00/572921400.db2.gz WKISAVAYYBFCNK-XCBNKYQSSA-N 0 0 199.250 0.840 10 0 ACAERN CCOC[C@H](O)C[C@@H](C)C(C)=O 86353548 572921417 /nfs/dbraw/zinc/92/14/17/572921417.db2.gz UNZUCLXJAVISHG-VXNVDRBHSA-N 0 0 174.240 0.999 10 0 ACAERN O=C(C[C@H]1CCCCC1=O)NCCO 86354231 572921426 /nfs/dbraw/zinc/92/14/26/572921426.db2.gz VRMFKPVZLIJDGR-MRVPVSSYSA-N 0 0 199.250 0.244 10 0 ACAERN COCC(=O)C[C@H](C)COC 86355924 572921448 /nfs/dbraw/zinc/92/14/48/572921448.db2.gz WYNKFJGJNSJILS-ZETCQYMHSA-N 0 0 160.213 0.875 10 0 ACAERN CC(C)(C)NC(=O)c1nccn1O 75908775 572921473 /nfs/dbraw/zinc/92/14/73/572921473.db2.gz QMVVEVCLKZMVND-UHFFFAOYSA-N 0 0 183.211 0.649 10 0 ACAERN Cc1nnc(C(=O)NCC(C)C)n1C 75909433 572921490 /nfs/dbraw/zinc/92/14/90/572921490.db2.gz AKVYJCIMBWPBDM-UHFFFAOYSA-N 0 0 196.254 0.509 10 0 ACAERN CCOC[C@H](O)C[C@H](C)C(C)=O 86353552 572921518 /nfs/dbraw/zinc/92/15/18/572921518.db2.gz UNZUCLXJAVISHG-IONNQARKSA-N 0 0 174.240 0.999 10 0 ACAERN CC1(C)C(=O)[C@](C)(Cl)[C@@H]1O 196704548 572921539 /nfs/dbraw/zinc/92/15/39/572921539.db2.gz OSMGVOWNDMSEBG-CLZZGJSISA-N 0 0 162.616 0.954 10 0 ACAERN CN1CN(C/C=C\Cl)CC1=O 393535312 572921586 /nfs/dbraw/zinc/92/15/86/572921586.db2.gz IHSHMQCNEOCCDG-IHWYPQMZSA-N 0 0 174.631 0.470 10 0 ACAERN CCOC[C@H](O)CN[C@H](C)C(F)F 308192516 572921597 /nfs/dbraw/zinc/92/15/97/572921597.db2.gz KKZPLWVYXZTRIV-RNFRBKRXSA-N 0 0 197.225 0.627 10 0 ACAERN COC[C@@H](O)C[C@@H](C)C(C)=O 86353487 572921603 /nfs/dbraw/zinc/92/16/03/572921603.db2.gz ORACVQKRHLTKES-SVRRBLITSA-N 0 0 160.213 0.609 10 0 ACAERN CC1(C)C(=O)[C@@](C)(Cl)[C@H]1O 196704560 572921642 /nfs/dbraw/zinc/92/16/42/572921642.db2.gz OSMGVOWNDMSEBG-FFWSUHOLSA-N 0 0 162.616 0.954 10 0 ACAERN C[C@]1(CCCO)CCC(=O)N1 196702471 572921673 /nfs/dbraw/zinc/92/16/73/572921673.db2.gz QTHVCHHTZGKOMX-QMMMGPOBSA-N 0 0 157.213 0.428 10 0 ACAERN COC(=O)[C@@]12C=CC[C@@H](C=C1)C2=O 196701120 572921692 /nfs/dbraw/zinc/92/16/92/572921692.db2.gz JVOCOORJSOFJAY-XVKPBYJWSA-N 0 0 178.187 0.861 10 0 ACAERN O=C(NC1CCCC1)c1nccn1O 75911220 572921703 /nfs/dbraw/zinc/92/17/03/572921703.db2.gz MWVPWRYTPNBGGF-UHFFFAOYSA-N 0 0 195.222 0.793 10 0 ACAERN CCOC[C@H](O)CC[C@H](C)O 86358154 572921815 /nfs/dbraw/zinc/92/18/15/572921815.db2.gz ZRNQFDVTCOUKQW-JGVFFNPUSA-N 0 0 162.229 0.545 10 0 ACAERN CC(C)CNC(=O)c1nccn1O 75909373 572921820 /nfs/dbraw/zinc/92/18/20/572921820.db2.gz MPHRSGGBOOCWKQ-UHFFFAOYSA-N 0 0 183.211 0.506 10 0 ACAERN CC(C)(C)CNC(=O)c1nccn1O 75910258 572921872 /nfs/dbraw/zinc/92/18/72/572921872.db2.gz ATNZHGRRMOVQBK-UHFFFAOYSA-N 0 0 197.238 0.896 10 0 ACAERN CC[C@H](O)CCCOCCO 86359231 572921874 /nfs/dbraw/zinc/92/18/74/572921874.db2.gz QAHDGDUBZYTTED-QMMMGPOBSA-N 0 0 162.229 0.546 10 0 ACAERN Cn1cnnc1C(=O)NC1CCCC1 75911274 572921899 /nfs/dbraw/zinc/92/18/99/572921899.db2.gz ITYSJQWJFRXCSC-UHFFFAOYSA-N 0 0 194.238 0.488 10 0 ACAERN C[C@@]1(O)CC[N@H+](C/C=C/C(=O)[O-])C1 235415128 572921919 /nfs/dbraw/zinc/92/19/19/572921919.db2.gz PWFOHDYRMCVIJI-GKQMSVHHSA-N 0 0 185.223 0.084 10 0 ACAERN CC(=O)OCCC(=O)C=C(C)O 238079829 572921923 /nfs/dbraw/zinc/92/19/23/572921923.db2.gz JVYMDDFTIRVXPK-UHFFFAOYSA-N 0 0 172.180 0.488 10 0 ACAERN COC[C@H](O)C[C@@H]1CCC[C@@H]1O 86357853 572921937 /nfs/dbraw/zinc/92/19/37/572921937.db2.gz XVDRBBVNVVJLCQ-YIZRAAEISA-N 0 0 174.240 0.545 10 0 ACAERN O=C(OCCCO)[C@H]1CCC[C@@H]1O 308190243 572922174 /nfs/dbraw/zinc/92/21/74/572922174.db2.gz NGXHUNUXIBSEON-YUMQZZPRSA-N 0 0 188.223 0.073 10 0 ACAERN CC(=O)O[C@@]1(C(N)=O)C[C@H]1C(C)(C)C 238079303 572921946 /nfs/dbraw/zinc/92/19/46/572921946.db2.gz WKISAVAYYBFCNK-XVKPBYJWSA-N 0 0 199.250 0.840 10 0 ACAERN CC[C@H]1C[NH2+][C@H](C(=O)[O-])C1 83962233 572921974 /nfs/dbraw/zinc/92/19/74/572921974.db2.gz VQZWJPSIXQCRTF-RITPCOANSA-N 0 0 143.186 0.459 10 0 in-vitro ACAERN OCCOCC[C@H]1CCC[C@H]1O 86357580 572921975 /nfs/dbraw/zinc/92/19/75/572921975.db2.gz VGWQKCDPRKWKGQ-RKDXNWHRSA-N 0 0 174.240 0.546 10 0 ACAERN CCCN[C@](C)(CO)C(=O)OCC 308193813 572923038 /nfs/dbraw/zinc/92/30/38/572923038.db2.gz PKWSIENYMFXZNJ-SECBINFHSA-N 0 0 189.255 0.300 10 0 ACAERN CCO[C@H]1C[C@@H](OC(=O)[C@H](C)O)C1 308192723 572922012 /nfs/dbraw/zinc/92/20/12/572922012.db2.gz PJRZMNKJVCSNPS-BIIVOSGPSA-N 0 0 188.223 0.478 10 0 ACAERN CC[C@@H](O)CC[C@@H](O)COC 86359334 572922034 /nfs/dbraw/zinc/92/20/34/572922034.db2.gz DGRRBTQZLWACPZ-HTQZYQBOSA-N 0 0 162.229 0.545 10 0 ACAERN COCC(=O)CCc1ncccn1 86356044 572922049 /nfs/dbraw/zinc/92/20/49/572922049.db2.gz OXHFHEFOWIZWSR-UHFFFAOYSA-N 0 0 180.207 0.625 10 0 ACAERN CCOC[C@@H](O)CC[C@H](O)CC 86359290 572922058 /nfs/dbraw/zinc/92/20/58/572922058.db2.gz ACJGVWHMUPXXRX-BDAKNGLRSA-N 0 0 176.256 0.935 10 0 ACAERN CCOC(CNOC)OCC 88008693 572922095 /nfs/dbraw/zinc/92/20/95/572922095.db2.gz VZRWTKVYUDGQIQ-UHFFFAOYSA-N 0 0 163.217 0.537 10 0 ACAERN CCN(OC)C(=O)c1cc(N)c[nH]1 308190661 572922124 /nfs/dbraw/zinc/92/21/24/572922124.db2.gz NNPWAUNELHGADU-UHFFFAOYSA-N 0 0 183.211 0.620 10 0 ACAERN CCC(=O)[C@@H](C)C[C@@H](O)COC 86357005 572922143 /nfs/dbraw/zinc/92/21/43/572922143.db2.gz BTBSKANHVAWNSO-JGVFFNPUSA-N 0 0 174.240 0.999 10 0 ACAERN CC1(C)C(=O)[C@@](C)(Cl)[C@@H]1O 196704568 572922151 /nfs/dbraw/zinc/92/21/51/572922151.db2.gz OSMGVOWNDMSEBG-FBCQKBJTSA-N 0 0 162.616 0.954 10 0 ACAERN CCC(=O)[C@H](C)C[C@@H](O)COC 86357007 572922155 /nfs/dbraw/zinc/92/21/55/572922155.db2.gz BTBSKANHVAWNSO-HTQZYQBOSA-N 0 0 174.240 0.999 10 0 ACAERN CC[C@@H](O)CCCN1CCOCC1 86359242 572922169 /nfs/dbraw/zinc/92/21/69/572922169.db2.gz HQXFTIREPJYNTN-SNVBAGLBSA-N 0 0 187.283 0.870 10 0 ACAERN CCO[C@H]1C[C@@H](OC(=O)[C@@H](C)O)C1 308192725 572922188 /nfs/dbraw/zinc/92/21/88/572922188.db2.gz PJRZMNKJVCSNPS-PRJMDXOYSA-N 0 0 188.223 0.478 10 0 ACAERN CC[C@H]1C[C@H](C(=O)[O-])[N@H+](C)C1 83962727 572922190 /nfs/dbraw/zinc/92/21/90/572922190.db2.gz PGYZIEVASKOIHO-NKWVEPMBSA-N 0 0 157.213 0.801 10 0 ACAERN CCOC[C@H](O)C[C@H]1CCC[C@@H]1O 86357753 572922201 /nfs/dbraw/zinc/92/22/01/572922201.db2.gz HIUMVECCVDYYND-BBBLOLIVSA-N 0 0 188.267 0.935 10 0 ACAERN COCO[C@H]1CCCC[C@H]1O 196703504 572922345 /nfs/dbraw/zinc/92/23/45/572922345.db2.gz QGLIJYYHMDSNIR-SFYZADRCSA-N 0 0 160.213 0.910 10 0 ACAERN COC[C@@H](O)CCC(=O)C1CC1 86356749 572922271 /nfs/dbraw/zinc/92/22/71/572922271.db2.gz CDFQNZOFKGDYAC-QMMMGPOBSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@@H](O)CCCOCCO 86359232 572922285 /nfs/dbraw/zinc/92/22/85/572922285.db2.gz QAHDGDUBZYTTED-MRVPVSSYSA-N 0 0 162.229 0.546 10 0 ACAERN CC(C)CNC(=O)c1nncn1C 75909430 572922287 /nfs/dbraw/zinc/92/22/87/572922287.db2.gz GTJRSXDHPDJRDX-UHFFFAOYSA-N 0 0 182.227 0.201 10 0 ACAERN O=C(CCCOCCO)C1CC1 86356714 572922293 /nfs/dbraw/zinc/92/22/93/572922293.db2.gz ICIPUUVRJBVHGG-UHFFFAOYSA-N 0 0 172.224 0.755 10 0 ACAERN CC(C)OC[C@@H](O)CC[C@@H](C)O 86358233 572922322 /nfs/dbraw/zinc/92/23/22/572922322.db2.gz IKQZSETYOGKYBU-BDAKNGLRSA-N 0 0 176.256 0.933 10 0 ACAERN CCOC[C@@H](O)CC[C@@H](O)CC 86359289 572922378 /nfs/dbraw/zinc/92/23/78/572922378.db2.gz ACJGVWHMUPXXRX-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN C[C@@H](CO)Cn1cc(C(N)=S)cn1 308192899 572922422 /nfs/dbraw/zinc/92/24/22/572922422.db2.gz KPFLFKVVSOZZMX-ZCFIWIBFSA-N 0 0 199.279 0.146 10 0 ACAERN O=C(OCCCO)[C@@H]1CCC[C@@H]1O 308190242 572922505 /nfs/dbraw/zinc/92/25/05/572922505.db2.gz NGXHUNUXIBSEON-SFYZADRCSA-N 0 0 188.223 0.073 10 0 ACAERN O=C(NC1CC1)c1nccn1O 75908199 572922541 /nfs/dbraw/zinc/92/25/41/572922541.db2.gz QCZOXPMDOPFBLM-UHFFFAOYSA-N 0 0 167.168 0.013 10 0 ACAERN OCCOCC[C@@H]1CCC[C@@H]1O 86357586 572922568 /nfs/dbraw/zinc/92/25/68/572922568.db2.gz VGWQKCDPRKWKGQ-IUCAKERBSA-N 0 0 174.240 0.546 10 0 ACAERN CC[C@H](O)CC[C@@H](O)COC 86359333 572922577 /nfs/dbraw/zinc/92/25/77/572922577.db2.gz DGRRBTQZLWACPZ-JGVFFNPUSA-N 0 0 162.229 0.545 10 0 ACAERN CCOC[C@@H](O)CN[C@H](C)C(F)F 308192517 572922583 /nfs/dbraw/zinc/92/25/83/572922583.db2.gz KKZPLWVYXZTRIV-RQJHMYQMSA-N 0 0 197.225 0.627 10 0 ACAERN CCOC(=O)[C@@H](NC)C(F)(F)F 75928896 572922618 /nfs/dbraw/zinc/92/26/18/572922618.db2.gz ZPHTXNBZNCJDDL-SCSAIBSYSA-N 0 0 185.145 0.700 10 0 ACAERN CCONCC(OCC)OCC 88008700 572922624 /nfs/dbraw/zinc/92/26/24/572922624.db2.gz OPGCXTBRJHSMLK-UHFFFAOYSA-N 0 0 177.244 0.927 10 0 ACAERN O=C(NC1CC1)c1ncco1 75908405 572922638 /nfs/dbraw/zinc/92/26/38/572922638.db2.gz RAKOOMOVCNNSJW-UHFFFAOYSA-N 0 0 152.153 0.567 10 0 ACAERN CNC(C(=O)OC)(C1CC1)C1CC1 308190954 572922666 /nfs/dbraw/zinc/92/26/66/572922666.db2.gz JOTVTZGUNBYQAT-UHFFFAOYSA-N 0 0 183.251 0.938 10 0 ACAERN CCC[C@H](O)CCCOCCO 86358778 572922681 /nfs/dbraw/zinc/92/26/81/572922681.db2.gz CNBFHIOZGCEGTR-VIFPVBQESA-N 0 0 176.256 0.937 10 0 ACAERN CC[C@@H](CCOCCO)[C@H](C)O 86358314 572922684 /nfs/dbraw/zinc/92/26/84/572922684.db2.gz XQFAITITFPSFRI-IUCAKERBSA-N 0 0 176.256 0.792 10 0 ACAERN CC[C@@H](C)[C@@H](O)Cc1cnn(C)n1 308192905 572922689 /nfs/dbraw/zinc/92/26/89/572922689.db2.gz KPZSJUDUBWQDLG-APPZFPTMSA-N 0 0 183.255 0.765 10 0 ACAERN COCC(=O)CCC(C)(C)O 86356024 572922694 /nfs/dbraw/zinc/92/26/94/572922694.db2.gz XKYLCGHDUAEZKG-UHFFFAOYSA-N 0 0 160.213 0.753 10 0 ACAERN OCCOCC[C@H]1CCC[C@@H]1O 86357585 572922697 /nfs/dbraw/zinc/92/26/97/572922697.db2.gz VGWQKCDPRKWKGQ-BDAKNGLRSA-N 0 0 174.240 0.546 10 0 ACAERN CCC(=O)[C@@H](C)C[C@H](O)COC 86357001 572922703 /nfs/dbraw/zinc/92/27/03/572922703.db2.gz BTBSKANHVAWNSO-YUMQZZPRSA-N 0 0 174.240 0.999 10 0 ACAERN Cc1nnc(C(=O)NC2CC2)n1C 75908282 572922734 /nfs/dbraw/zinc/92/27/34/572922734.db2.gz IPIVEUKAAAVCCF-UHFFFAOYSA-N 0 0 180.211 0.016 10 0 ACAERN CC[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1 83962231 572922745 /nfs/dbraw/zinc/92/27/45/572922745.db2.gz VQZWJPSIXQCRTF-NTSWFWBYSA-N 0 0 143.186 0.459 10 0 ACAERN CC[C@H](O)CCC(=O)COC 86356065 572922757 /nfs/dbraw/zinc/92/27/57/572922757.db2.gz WYKOAUTVJANCQM-ZETCQYMHSA-N 0 0 160.213 0.753 10 0 ACAERN CC(C)OC[C@@H](O)CC[C@H](C)O 86358237 572922768 /nfs/dbraw/zinc/92/27/68/572922768.db2.gz IKQZSETYOGKYBU-IUCAKERBSA-N 0 0 176.256 0.933 10 0 ACAERN CCOC[C@H](O)CC[C@H](O)CC 86359292 572922789 /nfs/dbraw/zinc/92/27/89/572922789.db2.gz ACJGVWHMUPXXRX-RKDXNWHRSA-N 0 0 176.256 0.935 10 0 ACAERN CCC(=O)[C@@H](C)CC(=O)NCCO 86356915 572922813 /nfs/dbraw/zinc/92/28/13/572922813.db2.gz FMNAMXIGQHVWOG-ZETCQYMHSA-N 0 0 187.239 0.100 10 0 ACAERN CC[C@H](C[C@@H](O)COC)[C@@H](C)O 86358667 572922818 /nfs/dbraw/zinc/92/28/18/572922818.db2.gz OKOCDHMEDHRSFM-IWSPIJDZSA-N 0 0 176.256 0.791 10 0 ACAERN CC[C@@H](O)CC[C@H](O)COC 86359332 572922826 /nfs/dbraw/zinc/92/28/26/572922826.db2.gz DGRRBTQZLWACPZ-SFYZADRCSA-N 0 0 162.229 0.545 10 0 ACAERN CC[C@H](C[C@H](O)COC)[C@@H](C)O 86358664 572922874 /nfs/dbraw/zinc/92/28/74/572922874.db2.gz OKOCDHMEDHRSFM-HLTSFMKQSA-N 0 0 176.256 0.791 10 0 ACAERN CC(=O)S[C@@H]1CO[C@@H](CO)C1 196707175 572922900 /nfs/dbraw/zinc/92/29/00/572922900.db2.gz SOBBOOSTRZAZAI-RQJHMYQMSA-N 0 0 176.237 0.416 10 0 ACAERN CCOC[C@H](O)CC[C@@H](O)CC 86359291 572922975 /nfs/dbraw/zinc/92/29/75/572922975.db2.gz ACJGVWHMUPXXRX-DTWKUNHWSA-N 0 0 176.256 0.935 10 0 ACAERN CCOC[C@@H](O)CCC(=O)COC 86356059 572922979 /nfs/dbraw/zinc/92/29/79/572922979.db2.gz SVEBUPKDARZCOT-VIFPVBQESA-N 0 0 190.239 0.380 10 0 ACAERN Cn1cnc([C@@H](O)CC[NH+](C)C)c1 308194699 572922983 /nfs/dbraw/zinc/92/29/83/572922983.db2.gz QALOVIZEPKFCHF-VIFPVBQESA-N 0 0 183.255 0.405 10 0 ACAERN CCC[C@H](O)CC[C@@H](O)COC 86358990 572923018 /nfs/dbraw/zinc/92/30/18/572923018.db2.gz PBFQXTTUFOCQJY-DTWKUNHWSA-N 0 0 176.256 0.935 10 0 ACAERN CCOC[C@H](O)CC[C@@H](C)O 86358149 572923070 /nfs/dbraw/zinc/92/30/70/572923070.db2.gz ZRNQFDVTCOUKQW-HTQZYQBOSA-N 0 0 162.229 0.545 10 0 ACAERN CC[C@@H](O)CCC(=O)COC 86356066 572923074 /nfs/dbraw/zinc/92/30/74/572923074.db2.gz WYKOAUTVJANCQM-SSDOTTSWSA-N 0 0 160.213 0.753 10 0 ACAERN COC[C@H]([NH3+])CN1CCSCC1 88005244 572923078 /nfs/dbraw/zinc/92/30/78/572923078.db2.gz XZTVBQDJOXLZAT-MRVPVSSYSA-N 0 0 190.312 0.009 10 0 ACAERN CC(C)C[C@H](O)Cc1cnn(C)n1 308194622 572923126 /nfs/dbraw/zinc/92/31/26/572923126.db2.gz LTJGJKNORJBHII-VIFPVBQESA-N 0 0 183.255 0.765 10 0 ACAERN CCC(=O)[C@H](C)CC(=O)NCCO 86356917 572923134 /nfs/dbraw/zinc/92/31/34/572923134.db2.gz FMNAMXIGQHVWOG-SSDOTTSWSA-N 0 0 187.239 0.100 10 0 ACAERN COCC(=O)CCc1nonc1C 86356030 572923149 /nfs/dbraw/zinc/92/31/49/572923149.db2.gz NFACVHXYHSEVQW-UHFFFAOYSA-N 0 0 184.195 0.526 10 0 ACAERN Cn1cnnc1[S@@](=O)CCC1CC1 308194269 572923166 /nfs/dbraw/zinc/92/31/66/572923166.db2.gz QSVQXNKQRKQTCR-ZDUSSCGKSA-N 0 0 199.279 0.723 10 0 ACAERN CC[C@@H](CCOCCO)[C@@H](C)O 86358310 572923196 /nfs/dbraw/zinc/92/31/96/572923196.db2.gz XQFAITITFPSFRI-BDAKNGLRSA-N 0 0 176.256 0.792 10 0 ACAERN CC(C)[C@@H](O)CCc1cnn(C)n1 308194531 572923223 /nfs/dbraw/zinc/92/32/23/572923223.db2.gz LQSVWKXXQCRIRE-VIFPVBQESA-N 0 0 183.255 0.765 10 0 ACAERN CC[C@H](CCOCCO)[C@H](C)O 86358316 572923227 /nfs/dbraw/zinc/92/32/27/572923227.db2.gz XQFAITITFPSFRI-DTWKUNHWSA-N 0 0 176.256 0.792 10 0 ACAERN COC[C@H](O)C[C@H]1CCC[C@@H]1O 86357857 572923238 /nfs/dbraw/zinc/92/32/38/572923238.db2.gz XVDRBBVNVVJLCQ-HLTSFMKQSA-N 0 0 174.240 0.545 10 0 ACAERN COC[C@@H]([NH3+])CN1CCSCC1 88005245 572923244 /nfs/dbraw/zinc/92/32/44/572923244.db2.gz XZTVBQDJOXLZAT-QMMMGPOBSA-N 0 0 190.312 0.009 10 0 ACAERN CCOC[C@H](O)CCC(=O)COC 86356057 572923245 /nfs/dbraw/zinc/92/32/45/572923245.db2.gz SVEBUPKDARZCOT-SECBINFHSA-N 0 0 190.239 0.380 10 0 ACAERN CCOC[C@H](O)C[C@@H]1CCC[C@@H]1O 86357749 572923252 /nfs/dbraw/zinc/92/32/52/572923252.db2.gz HIUMVECCVDYYND-AEJSXWLSSA-N 0 0 188.267 0.935 10 0 ACAERN CC(C)OC[C@H](O)CC[C@@H](C)O 86358231 572923255 /nfs/dbraw/zinc/92/32/55/572923255.db2.gz IKQZSETYOGKYBU-RKDXNWHRSA-N 0 0 176.256 0.933 10 0 ACAERN CC[C@H](CNC(=O)C1([NH3+])CC1)OC 308194645 572923285 /nfs/dbraw/zinc/92/32/85/572923285.db2.gz REENZBSIVBXBTL-SSDOTTSWSA-N 0 0 186.255 0.019 10 0 ACAERN COCCOCCOc1cn[nH]c1 308193746 572923337 /nfs/dbraw/zinc/92/33/37/572923337.db2.gz PHZBKRZHDLDHES-UHFFFAOYSA-N 0 0 186.211 0.452 10 0 ACAERN CC[C@H](CCOCCO)[C@@H](C)O 86358312 572923338 /nfs/dbraw/zinc/92/33/38/572923338.db2.gz XQFAITITFPSFRI-RKDXNWHRSA-N 0 0 176.256 0.792 10 0 ACAERN CCC[C@@H](O)CCCOCCO 86358780 572923351 /nfs/dbraw/zinc/92/33/51/572923351.db2.gz CNBFHIOZGCEGTR-SECBINFHSA-N 0 0 176.256 0.937 10 0 ACAERN CCC[C@@H](O)CCC(=O)NCCO 86358857 572923383 /nfs/dbraw/zinc/92/33/83/572923383.db2.gz VCCYPXVRZCEHBN-MRVPVSSYSA-N 0 0 189.255 0.036 10 0 ACAERN CC(C)OC[C@H](O)CC[C@H](C)O 86358236 572923387 /nfs/dbraw/zinc/92/33/87/572923387.db2.gz IKQZSETYOGKYBU-DTWKUNHWSA-N 0 0 176.256 0.933 10 0 ACAERN C[C@H](OCCn1cccn1)C(N)=S 308194761 572923389 /nfs/dbraw/zinc/92/33/89/572923389.db2.gz QDDHCNKIJDYWRL-ZETCQYMHSA-N 0 0 199.279 0.574 10 0 ACAERN CCOC[C@@H](O)CC[C@@H](C)O 86358152 572923399 /nfs/dbraw/zinc/92/33/99/572923399.db2.gz ZRNQFDVTCOUKQW-SFYZADRCSA-N 0 0 162.229 0.545 10 0 ACAERN CCC[C@H](O)CC[C@H](O)COC 86358984 572923430 /nfs/dbraw/zinc/92/34/30/572923430.db2.gz PBFQXTTUFOCQJY-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN CCC(=O)[C@H](C)C[C@H](O)COC 86357002 572923433 /nfs/dbraw/zinc/92/34/33/572923433.db2.gz BTBSKANHVAWNSO-SFYZADRCSA-N 0 0 174.240 0.999 10 0 ACAERN OC[C@@H](NCC(F)F)[C@H]1CCCO1 308194255 572923434 /nfs/dbraw/zinc/92/34/34/572923434.db2.gz QSJJSWAPZSIZRP-RNFRBKRXSA-N 0 0 195.209 0.381 10 0 ACAERN CCC[C@@H](O)CC[C@@H](O)COC 86358991 572923440 /nfs/dbraw/zinc/92/34/40/572923440.db2.gz PBFQXTTUFOCQJY-RKDXNWHRSA-N 0 0 176.256 0.935 10 0 ACAERN CCOCCCNC(=O)[C@@H](O)CC 308193207 572923447 /nfs/dbraw/zinc/92/34/47/572923447.db2.gz PUFRIMGURVCWOE-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN CCON(C)C(=O)[C@@H](O)[C@H](C)CC 308194613 572923460 /nfs/dbraw/zinc/92/34/60/572923460.db2.gz RBZFVDODCKSAGS-SFYZADRCSA-N 0 0 189.255 0.803 10 0 ACAERN CCCN[C@@](C)(CO)C(=O)OCC 308193814 572923465 /nfs/dbraw/zinc/92/34/65/572923465.db2.gz PKWSIENYMFXZNJ-VIFPVBQESA-N 0 0 189.255 0.300 10 0 ACAERN OCCOCC[C@@H]1CCC[C@H]1O 86357582 572923467 /nfs/dbraw/zinc/92/34/67/572923467.db2.gz VGWQKCDPRKWKGQ-DTWKUNHWSA-N 0 0 174.240 0.546 10 0 ACAERN CC[C@H](O)CC[C@H](O)COC 86359331 572923470 /nfs/dbraw/zinc/92/34/70/572923470.db2.gz DGRRBTQZLWACPZ-YUMQZZPRSA-N 0 0 162.229 0.545 10 0 ACAERN CCOC[C@@H](O)CC[C@H](C)O 86358156 572923506 /nfs/dbraw/zinc/92/35/06/572923506.db2.gz ZRNQFDVTCOUKQW-YUMQZZPRSA-N 0 0 162.229 0.545 10 0 ACAERN CCC[C@@H](O)CC[C@H](O)COC 86358987 572923509 /nfs/dbraw/zinc/92/35/09/572923509.db2.gz PBFQXTTUFOCQJY-BDAKNGLRSA-N 0 0 176.256 0.935 10 0 ACAERN COn1c(N)nc2ccccc21 141111842 572923536 /nfs/dbraw/zinc/92/35/36/572923536.db2.gz QTZHTWMCUUZRQB-UHFFFAOYSA-N 0 0 163.180 0.677 10 0 ACAERN CC[C@H](O)CCCN1CCOCC1 86359241 572923543 /nfs/dbraw/zinc/92/35/43/572923543.db2.gz HQXFTIREPJYNTN-JTQLQIEISA-N 0 0 187.283 0.870 10 0 ACAERN CCN[C@H](COC)c1cn(C)nn1 308193178 572923636 /nfs/dbraw/zinc/92/36/36/572923636.db2.gz PBEAGEROIONFPR-MRVPVSSYSA-N 0 0 184.243 0.112 10 0 ACAERN CCOC(CN1CC(O)C1)OCC 88009514 572923602 /nfs/dbraw/zinc/92/36/02/572923602.db2.gz CPVXJVKVBGMZBG-UHFFFAOYSA-N 0 0 189.255 0.062 10 0 ACAERN FC(F)(F)CNC[C@@H]1CCOCO1 88006395 572923614 /nfs/dbraw/zinc/92/36/14/572923614.db2.gz WIPYMTXEBJXJCD-LURJTMIESA-N 0 0 199.172 0.901 10 0 ACAERN Cn1cnc([C@H](O)CC[NH+](C)C)c1 308194698 572923651 /nfs/dbraw/zinc/92/36/51/572923651.db2.gz QALOVIZEPKFCHF-SECBINFHSA-N 0 0 183.255 0.405 10 0 ACAERN COC[C@H](O)C[C@@H]1CCCC[C@@H]1O 86359858 572923893 /nfs/dbraw/zinc/92/38/93/572923893.db2.gz ACFMDNHUNCHTJD-AEJSXWLSSA-N 0 0 188.267 0.935 10 0 ACAERN CC(C)OC[C@@H](O)c1cnn(C)n1 308194042 572923759 /nfs/dbraw/zinc/92/37/59/572923759.db2.gz PQWJQFMMERNCPJ-MRVPVSSYSA-N 0 0 185.227 0.274 10 0 ACAERN O[C@H](CCCN1CCOCC1)C1CC1 86363072 572923954 /nfs/dbraw/zinc/92/39/54/572923954.db2.gz VBBPXJCMHJHZKU-LLVKDONJSA-N 0 0 199.294 0.870 10 0 ACAERN N#CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 141202245 572923791 /nfs/dbraw/zinc/92/37/91/572923791.db2.gz LVWBPDALRPYQBI-BQBZGAKWSA-N 0 0 176.175 0.419 10 0 ACAERN CCONCCOCCNOCC 308193582 572923809 /nfs/dbraw/zinc/92/38/09/572923809.db2.gz QGKCWUFBKHVMDT-UHFFFAOYSA-N 0 0 192.259 0.085 10 0 ACAERN CC1(CNOCC(N)=O)CCCC1 308193687 572924666 /nfs/dbraw/zinc/92/46/66/572924666.db2.gz LCNBVNCLRHZKPF-UHFFFAOYSA-N 0 0 186.255 0.573 10 0 ACAERN CC[C@H](O)[C@@H](C)CCOCCO 86363374 572923814 /nfs/dbraw/zinc/92/38/14/572923814.db2.gz YVQDBSWHXCWDDX-IUCAKERBSA-N 0 0 176.256 0.792 10 0 ACAERN CCOC[C@@H](O)CC[C@H](O)COC 86362242 572923847 /nfs/dbraw/zinc/92/38/47/572923847.db2.gz MHYUQCUPJLXZML-IUCAKERBSA-N 0 0 192.255 0.171 10 0 ACAERN COCCON[C@H](C)c1cn[nH]c1 308193815 572923848 /nfs/dbraw/zinc/92/38/48/572923848.db2.gz PLAAQXGEPZCPJJ-SSDOTTSWSA-N 0 0 185.227 0.638 10 0 ACAERN COC[C@@H](O)CC[C@@H]1CCOC1 86362175 572924928 /nfs/dbraw/zinc/92/49/28/572924928.db2.gz BDOADWLEFIPANL-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN C[N@@H+]1CCC=C[C@H]1C(=O)[O-] 141202385 572923883 /nfs/dbraw/zinc/92/38/83/572923883.db2.gz UTBCMLARXPNFTP-LURJTMIESA-N 0 0 141.170 0.331 10 0 ACAERN CCOCCCNC(=O)[C@H](O)CC 308193206 572923884 /nfs/dbraw/zinc/92/38/84/572923884.db2.gz PUFRIMGURVCWOE-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CCOC[C@@H](O)CC[C@@H](O)COC 86362246 572923899 /nfs/dbraw/zinc/92/38/99/572923899.db2.gz MHYUQCUPJLXZML-BDAKNGLRSA-N 0 0 192.255 0.171 10 0 ACAERN CC(=O)[C@H](O)CC(=O)C(C)C 141131282 572923909 /nfs/dbraw/zinc/92/39/09/572923909.db2.gz UYIKUTAYSHUHBZ-MRVPVSSYSA-N 0 0 158.197 0.552 10 0 ACAERN C[C@@H](OCCn1cccn1)C(N)=S 308194760 572923932 /nfs/dbraw/zinc/92/39/32/572923932.db2.gz QDDHCNKIJDYWRL-SSDOTTSWSA-N 0 0 199.279 0.574 10 0 ACAERN CO[C@H]1Cc2c[nH]nc2C[C@@H]1OC 75945075 572923948 /nfs/dbraw/zinc/92/39/48/572923948.db2.gz BRWMXDIFOWPNGN-IUCAKERBSA-N 0 0 182.223 0.538 10 0 ACAERN C[N@@H+]1CCC=C[C@@H]1C(=O)[O-] 141202182 572923962 /nfs/dbraw/zinc/92/39/62/572923962.db2.gz UTBCMLARXPNFTP-ZCFIWIBFSA-N 0 0 141.170 0.331 10 0 ACAERN CCC1(O)CN(CC(OC)OC)C1 88009525 572923983 /nfs/dbraw/zinc/92/39/83/572923983.db2.gz SJFGZTCUYHYFQA-UHFFFAOYSA-N 0 0 189.255 0.062 10 0 ACAERN COC[C@H](O)CC[C@@H](O)C(C)C 86359568 572923992 /nfs/dbraw/zinc/92/39/92/572923992.db2.gz XFRSUKZJZRZJSM-RKDXNWHRSA-N 0 0 176.256 0.791 10 0 ACAERN N#CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 141202452 572923999 /nfs/dbraw/zinc/92/39/99/572923999.db2.gz LVWBPDALRPYQBI-RNFRBKRXSA-N 0 0 176.175 0.419 10 0 ACAERN COC[C@@H](O)CCCC(C)(C)O 86362305 572924010 /nfs/dbraw/zinc/92/40/10/572924010.db2.gz DCNQCPWIGKZLAI-QMMMGPOBSA-N 0 0 176.256 0.935 10 0 ACAERN CCc1cc(CC(CO)CO)n(C)n1 86370349 572924021 /nfs/dbraw/zinc/92/40/21/572924021.db2.gz NEKWMEQSAHWENZ-UHFFFAOYSA-N 0 0 198.266 0.126 10 0 ACAERN OC[C@H](NCC(F)F)[C@H]1CCCO1 308194254 572924028 /nfs/dbraw/zinc/92/40/28/572924028.db2.gz QSJJSWAPZSIZRP-NKWVEPMBSA-N 0 0 195.209 0.381 10 0 ACAERN COC[C@@H](O)CC[C@@H](O)C(C)C 86359566 572924067 /nfs/dbraw/zinc/92/40/67/572924067.db2.gz XFRSUKZJZRZJSM-DTWKUNHWSA-N 0 0 176.256 0.791 10 0 ACAERN CCON(C)C(=O)[C@H](O)[C@H](C)CC 308194610 572924072 /nfs/dbraw/zinc/92/40/72/572924072.db2.gz RBZFVDODCKSAGS-HTQZYQBOSA-N 0 0 189.255 0.803 10 0 ACAERN COC[C@@H](O)CCc1ncccn1 86362289 572924088 /nfs/dbraw/zinc/92/40/88/572924088.db2.gz DGRFDIPBQBQBPY-QMMMGPOBSA-N 0 0 182.223 0.417 10 0 ACAERN CC[C@H](O)[C@H](C)CCOCCO 86363378 572924112 /nfs/dbraw/zinc/92/41/12/572924112.db2.gz YVQDBSWHXCWDDX-BDAKNGLRSA-N 0 0 176.256 0.792 10 0 ACAERN OCC(CO)CC[C@H]1CCCO1 86370275 572924116 /nfs/dbraw/zinc/92/41/16/572924116.db2.gz GHMPJQUOGOMXJV-SECBINFHSA-N 0 0 174.240 0.546 10 0 ACAERN COC[C@@H](C)C[C@@H](O)COC 86362329 572924119 /nfs/dbraw/zinc/92/41/19/572924119.db2.gz GXPCZOMPAXSJTN-JGVFFNPUSA-N 0 0 162.229 0.666 10 0 ACAERN CC(C)(C)Cc1nnc([C@@H](N)CO)o1 238085940 572924127 /nfs/dbraw/zinc/92/41/27/572924127.db2.gz CZZCBCWLWKSQFN-LURJTMIESA-N 0 0 199.254 0.650 10 0 ACAERN O=C1NC(=O)[C@@H](C2(C3CC3)CC2)N1 141136536 572924136 /nfs/dbraw/zinc/92/41/36/572924136.db2.gz TXWXSAADZCXSCS-LURJTMIESA-N 0 0 180.207 0.385 10 0 ACAERN CCCN(OC)C(=O)c1nc[nH]n1 308193420 572924144 /nfs/dbraw/zinc/92/41/44/572924144.db2.gz PCGPELUQZVQQRJ-UHFFFAOYSA-N 0 0 184.199 0.218 10 0 ACAERN CO[C@H]1Cc2n[nH]cc2C[C@H]1OC 75945074 572924153 /nfs/dbraw/zinc/92/41/53/572924153.db2.gz BRWMXDIFOWPNGN-BDAKNGLRSA-N 0 0 182.223 0.538 10 0 ACAERN CC(C)[C@@H](O)CCCOCCO 86359373 572924169 /nfs/dbraw/zinc/92/41/69/572924169.db2.gz KGNSIOKSDMICLI-VIFPVBQESA-N 0 0 176.256 0.792 10 0 ACAERN CCOC[C@H](O)CC[C@@H](O)C1CC1 86363186 572924172 /nfs/dbraw/zinc/92/41/72/572924172.db2.gz POXARBODIYVAKT-NXEZZACHSA-N 0 0 188.267 0.935 10 0 ACAERN CCOC[C@H](O)C[C@H](C)[C@@H](C)O 86360160 572924195 /nfs/dbraw/zinc/92/41/95/572924195.db2.gz JCEJWDOHKMTSJR-DJLDLDEBSA-N 0 0 176.256 0.791 10 0 ACAERN CCCC(NC)=C(C)C(N)=O 141113718 572924205 /nfs/dbraw/zinc/92/42/05/572924205.db2.gz UIBIYRMBYKXMGS-SREVYHEPSA-N 0 0 156.229 0.765 10 0 ACAERN CCON(C)C(=O)[C@@H](O)[C@@H](C)CC 308194614 572924232 /nfs/dbraw/zinc/92/42/32/572924232.db2.gz RBZFVDODCKSAGS-YUMQZZPRSA-N 0 0 189.255 0.803 10 0 ACAERN OCCn1ncc2cc(O)ccc21 75937362 572924233 /nfs/dbraw/zinc/92/42/33/572924233.db2.gz RSYJEEUGGJDEDP-UHFFFAOYSA-N 0 0 178.191 0.734 10 0 ACAERN CC[C@@H](O)[C@H](C)CCOCCO 86363380 572924244 /nfs/dbraw/zinc/92/42/44/572924244.db2.gz YVQDBSWHXCWDDX-RKDXNWHRSA-N 0 0 176.256 0.792 10 0 ACAERN O=C(CC1CCC1)N[C@@H]1C[C@@H]1CO 308194243 572924258 /nfs/dbraw/zinc/92/42/58/572924258.db2.gz QRTIIEUDZVLLSA-RKDXNWHRSA-N 0 0 183.251 0.674 10 0 ACAERN CC(C)C[C@@H](O)Cc1cnn(C)n1 308194617 572924260 /nfs/dbraw/zinc/92/42/60/572924260.db2.gz LTJGJKNORJBHII-SECBINFHSA-N 0 0 183.255 0.765 10 0 ACAERN CCOc1cnn(CCC(N)=O)c1 308194378 572924272 /nfs/dbraw/zinc/92/42/72/572924272.db2.gz PTBAEOPWJKGFKI-UHFFFAOYSA-N 0 0 183.211 0.157 10 0 ACAERN CO[C@H]1Cc2cnn(C)c2C[C@H]1OC 75945110 572924310 /nfs/dbraw/zinc/92/43/10/572924310.db2.gz QRYBXIOMVNNRMW-VHSXEESVSA-N 0 0 196.250 0.549 10 0 ACAERN CCOC[C@@H](O)CC[C@@H](O)C1CC1 86363188 572924319 /nfs/dbraw/zinc/92/43/19/572924319.db2.gz POXARBODIYVAKT-VHSXEESVSA-N 0 0 188.267 0.935 10 0 ACAERN O=C(Cn1ccnn1)OCCCF 308193602 572924342 /nfs/dbraw/zinc/92/43/42/572924342.db2.gz QHTNRNMQTDNFLV-UHFFFAOYSA-N 0 0 187.174 0.181 10 0 ACAERN COCCn1nccc1C(C)(C)O 308194414 572924346 /nfs/dbraw/zinc/92/43/46/572924346.db2.gz PWLHSMYAQZDEAO-UHFFFAOYSA-N 0 0 184.239 0.757 10 0 ACAERN [NH3+]Cc1cc(=O)n2[n-]cc(Cl)c2n1 527123258 572924348 /nfs/dbraw/zinc/92/43/48/572924348.db2.gz IBIRLAJKZXFDGS-UHFFFAOYSA-N 0 0 198.613 0.135 10 0 ACAERN CO[C@@H]1CCc2c(cnn2N)C1 75945088 572924386 /nfs/dbraw/zinc/92/43/86/572924386.db2.gz CYLQMIBZESUXBT-SSDOTTSWSA-N 0 0 167.212 0.101 10 0 ACAERN COC[C@H](O)CCCC(C)(C)O 86362307 572924410 /nfs/dbraw/zinc/92/44/10/572924410.db2.gz DCNQCPWIGKZLAI-MRVPVSSYSA-N 0 0 176.256 0.935 10 0 ACAERN CCN(OC)C(=O)[C@@H]([NH3+])C(C)(C)C 308194746 572924414 /nfs/dbraw/zinc/92/44/14/572924414.db2.gz QCQXKFGYFUDSBY-SSDOTTSWSA-N 0 0 188.271 0.770 10 0 ACAERN CCc1c[n-]n2c(=O)c(C[NH3+])cnc12 527122915 572925150 /nfs/dbraw/zinc/92/51/50/572925150.db2.gz VLRDZJKJHFCPFQ-UHFFFAOYSA-N 0 0 192.222 0.044 10 0 ACAERN CO[C@H]1Cc2c[nH]nc2C[C@H]1OC 75945077 572924434 /nfs/dbraw/zinc/92/44/34/572924434.db2.gz BRWMXDIFOWPNGN-DTWKUNHWSA-N 0 0 182.223 0.538 10 0 ACAERN COC[C@H](O)CCc1nonc1C 86362253 572924453 /nfs/dbraw/zinc/92/44/53/572924453.db2.gz ZPJAPQFMZHJFBY-SSDOTTSWSA-N 0 0 186.211 0.318 10 0 ACAERN CCc1c[n-]n2c(=O)cc(C[NH3+])nc12 527122914 572924458 /nfs/dbraw/zinc/92/44/58/572924458.db2.gz UZEKYDGHZXTKKX-UHFFFAOYSA-N 0 0 192.222 0.044 10 0 ACAERN COC[C@@H](O)CCc1nonc1C 86362251 572924476 /nfs/dbraw/zinc/92/44/76/572924476.db2.gz ZPJAPQFMZHJFBY-ZETCQYMHSA-N 0 0 186.211 0.318 10 0 ACAERN COC(=O)Cn1cnc2cccnc21 75935409 572924497 /nfs/dbraw/zinc/92/44/97/572924497.db2.gz KTWPCXJIAPSZHE-UHFFFAOYSA-N 0 0 191.190 0.604 10 0 ACAERN OCCC1(C(F)(F)F)OCCO1 141114259 572924536 /nfs/dbraw/zinc/92/45/36/572924536.db2.gz SQSXFDYLRKNBOI-UHFFFAOYSA-N 0 0 186.129 0.674 10 0 ACAERN CCOCCCC(CO)CO 86370310 572924550 /nfs/dbraw/zinc/92/45/50/572924550.db2.gz GXDNWZHJQCRRTR-UHFFFAOYSA-N 0 0 162.229 0.404 10 0 ACAERN C[C@@H](O)[C@H](C)CCOCCO 86359943 572924562 /nfs/dbraw/zinc/92/45/62/572924562.db2.gz NDBYUPBUGLYBQV-HTQZYQBOSA-N 0 0 162.229 0.402 10 0 ACAERN CC[C@H](O)[C@@H](C)C[C@H](O)COC 86363676 572924565 /nfs/dbraw/zinc/92/45/65/572924565.db2.gz HCDWCHQVBVJBPP-CIUDSAMLSA-N 0 0 176.256 0.791 10 0 ACAERN OCCOCCC[C@@H](O)C1CC1 86363059 572924584 /nfs/dbraw/zinc/92/45/84/572924584.db2.gz WCZJANYNBAFNOL-SECBINFHSA-N 0 0 174.240 0.546 10 0 ACAERN CCc1cc2ncc(C[NH3+])c(=O)n2[n-]1 527122913 572924586 /nfs/dbraw/zinc/92/45/86/572924586.db2.gz OJIUQHHGOJXJMP-UHFFFAOYSA-N 0 0 192.222 0.044 10 0 ACAERN CC[C@H](O)[C@H](C)C[C@H](O)COC 86363680 572924596 /nfs/dbraw/zinc/92/45/96/572924596.db2.gz HCDWCHQVBVJBPP-VGMNWLOBSA-N 0 0 176.256 0.791 10 0 ACAERN O=C(NCCCC1CC1)C1COC1 308194668 572924604 /nfs/dbraw/zinc/92/46/04/572924604.db2.gz RFWXICSYLJXXCK-UHFFFAOYSA-N 0 0 183.251 0.939 10 0 ACAERN C[C@H](O)[C@@H](C)CCOCCO 86359946 572924611 /nfs/dbraw/zinc/92/46/11/572924611.db2.gz NDBYUPBUGLYBQV-YUMQZZPRSA-N 0 0 162.229 0.402 10 0 ACAERN CCCCOCCC(CO)CO 86370413 572924632 /nfs/dbraw/zinc/92/46/32/572924632.db2.gz MWKPEGVZNKQYKT-UHFFFAOYSA-N 0 0 176.256 0.794 10 0 ACAERN FC(F)(F)CNC[C@H]1CCOCO1 88006396 572924642 /nfs/dbraw/zinc/92/46/42/572924642.db2.gz WIPYMTXEBJXJCD-ZCFIWIBFSA-N 0 0 199.172 0.901 10 0 ACAERN CCc1nc2c(OC)c[nH]n2n1 141111318 572924648 /nfs/dbraw/zinc/92/46/48/572924648.db2.gz FFMGCBYJGHUEAF-UHFFFAOYSA-N 0 0 166.184 0.628 10 0 ACAERN [NH3+][C@H](C(=O)[O-])C1(C2CC2)CC1 141136909 572924662 /nfs/dbraw/zinc/92/46/62/572924662.db2.gz KIEZCSKKKSWXEI-ZCFIWIBFSA-N 0 0 155.197 0.589 10 0 ACAERN CO[C@H]1CCc2c(cnn2CCO)C1 75945164 572925336 /nfs/dbraw/zinc/92/53/36/572925336.db2.gz JUFZBYKYIRFIFY-VIFPVBQESA-N 0 0 196.250 0.379 10 0 ACAERN COC[C@H](C)C[C@@H](O)COC 86362331 572924683 /nfs/dbraw/zinc/92/46/83/572924683.db2.gz GXPCZOMPAXSJTN-HTQZYQBOSA-N 0 0 162.229 0.666 10 0 ACAERN COC[C@@H](O)CC[C@H](O)C1CC1 86363273 572924687 /nfs/dbraw/zinc/92/46/87/572924687.db2.gz OTOXCVPECXAHSB-IUCAKERBSA-N 0 0 174.240 0.545 10 0 ACAERN O[C@@H](CCCN1CCOCC1)C1CC1 86363074 572924693 /nfs/dbraw/zinc/92/46/93/572924693.db2.gz VBBPXJCMHJHZKU-NSHDSACASA-N 0 0 199.294 0.870 10 0 ACAERN O=C(CC1CCC1)N[C@H]1C[C@@H]1CO 308194239 572924697 /nfs/dbraw/zinc/92/46/97/572924697.db2.gz QRTIIEUDZVLLSA-BDAKNGLRSA-N 0 0 183.251 0.674 10 0 ACAERN COC[C@@H](C)C[C@H](O)COC 86362326 572924721 /nfs/dbraw/zinc/92/47/21/572924721.db2.gz GXPCZOMPAXSJTN-YUMQZZPRSA-N 0 0 162.229 0.666 10 0 ACAERN 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COC[C@@H](O)C[C@@H](C)COC 86362328 572925428 /nfs/dbraw/zinc/92/54/28/572925428.db2.gz GXPCZOMPAXSJTN-SFYZADRCSA-N 0 0 162.229 0.666 10 0 ACAERN COCCON[C@H](C)[C@@H]1CCCO1 308191669 572925806 /nfs/dbraw/zinc/92/58/06/572925806.db2.gz KAIINLQMJAXBBI-BDAKNGLRSA-N 0 0 189.255 0.722 10 0 ACAERN COC[C@H](C)[C@H](C)N1CCC(=O)C1 308191521 572925890 /nfs/dbraw/zinc/92/58/90/572925890.db2.gz JWZQOGIMXCTXNR-IUCAKERBSA-N 0 0 185.267 0.932 10 0 ACAERN OCC(CO)CC[C@@H]1CCCO1 86370277 572925580 /nfs/dbraw/zinc/92/55/80/572925580.db2.gz GHMPJQUOGOMXJV-VIFPVBQESA-N 0 0 174.240 0.546 10 0 ACAERN CO[C@@H]1Cc2cnn(C)c2C[C@H]1OC 75945111 572925593 /nfs/dbraw/zinc/92/55/93/572925593.db2.gz QRYBXIOMVNNRMW-NXEZZACHSA-N 0 0 196.250 0.549 10 0 ACAERN CC1=NO[C@@](C)(CO)C1 141100712 572925601 /nfs/dbraw/zinc/92/56/01/572925601.db2.gz DGQXHGAWPPLHCX-ZCFIWIBFSA-N 0 0 129.159 0.534 10 0 ACAERN Cc1cc2nc[nH]c(=O)c2cc1N 141194266 572925612 /nfs/dbraw/zinc/92/56/12/572925612.db2.gz POKZCUVUWFBZPD-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN COC[C@H](C)[C@@H](C)N1CCC(=O)C1 308191520 572925627 /nfs/dbraw/zinc/92/56/27/572925627.db2.gz JWZQOGIMXCTXNR-DTWKUNHWSA-N 0 0 185.267 0.932 10 0 ACAERN CO[C@H]1Cc2c(cnn2C)C[C@H]1OC 75945113 572925808 /nfs/dbraw/zinc/92/58/08/572925808.db2.gz QRYBXIOMVNNRMW-ZJUUUORDSA-N 0 0 196.250 0.549 10 0 ACAERN COC[C@@H](C)[C@H](C)N1CCC(=O)C1 308191519 572925648 /nfs/dbraw/zinc/92/56/48/572925648.db2.gz JWZQOGIMXCTXNR-BDAKNGLRSA-N 0 0 185.267 0.932 10 0 ACAERN CO[C@@H]1CCc2c(cnn2CCO)C1 75945163 572925687 /nfs/dbraw/zinc/92/56/87/572925687.db2.gz JUFZBYKYIRFIFY-SECBINFHSA-N 0 0 196.250 0.379 10 0 ACAERN CC(C)(C)c1cn(N)c(=O)[nH]1 141217379 572925744 /nfs/dbraw/zinc/92/57/44/572925744.db2.gz NYYFQWKBBKPALV-UHFFFAOYSA-N 0 0 155.201 0.188 10 0 ACAERN COCCON[C@@H](C)[C@H]1CCCO1 308191670 572925756 /nfs/dbraw/zinc/92/57/56/572925756.db2.gz KAIINLQMJAXBBI-DTWKUNHWSA-N 0 0 189.255 0.722 10 0 ACAERN CON(CC(C)C)C(=O)C(C)(C)[NH3+] 308195021 572925787 /nfs/dbraw/zinc/92/57/87/572925787.db2.gz 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187.239 0.579 10 0 ACAERN C[C@H]1C[C@H]1C[NH2+]Cc1cnn(C)n1 308201172 572928514 /nfs/dbraw/zinc/92/85/14/572928514.db2.gz PXRLAFJVWXPHHF-YUMQZZPRSA-N 0 0 180.255 0.561 10 0 ACAERN COCCC[C@H](O)CC1OCCO1 234628332 572928532 /nfs/dbraw/zinc/92/85/32/572928532.db2.gz QISNTXOQOIGDNP-QMMMGPOBSA-N 0 0 190.239 0.537 10 0 ACAERN OCCc1nc2cc(O)ccc2[nH]1 75976622 572928634 /nfs/dbraw/zinc/92/86/34/572928634.db2.gz MXTJKCGRCKUGLW-UHFFFAOYSA-N 0 0 178.191 0.803 10 0 ACAERN C[C@@H]1C[C@H]1C[NH2+]Cc1cnn(C)n1 308201171 572928695 /nfs/dbraw/zinc/92/86/95/572928695.db2.gz PXRLAFJVWXPHHF-SFYZADRCSA-N 0 0 180.255 0.561 10 0 ACAERN O=C(OCC(F)F)[C@@H]1[C@H]2CCO[C@H]21 308201259 572928775 /nfs/dbraw/zinc/92/87/75/572928775.db2.gz YKPVURWUARALCC-QPPQHZFASA-N 0 0 192.161 0.830 10 0 ACAERN CC(=O)NCCSC(=O)CCF 238090476 572928791 /nfs/dbraw/zinc/92/87/91/572928791.db2.gz IAKIESQONKRSNM-UHFFFAOYSA-N 0 0 193.243 0.742 10 0 ACAERN C/C=C/[C@H](O)[C@H](C)C(=O)N(C)OC 308201840 572928890 /nfs/dbraw/zinc/92/88/90/572928890.db2.gz QGZXXGLYQPLPTB-JBGJSGBSSA-N 0 0 187.239 0.579 10 0 ACAERN COc1cnn(CCCC(N)=S)c1 308201260 572928897 /nfs/dbraw/zinc/92/88/97/572928897.db2.gz VHDTUMIAWSIVEB-UHFFFAOYSA-N 0 0 199.279 0.958 10 0 ACAERN Nn1c(CCO)nc2cccc(F)c21 75976647 572928994 /nfs/dbraw/zinc/92/89/94/572928994.db2.gz DHAREHTUHKUPHA-UHFFFAOYSA-N 0 0 195.197 0.424 10 0 ACAERN [NH3+][C@H]1CC[C@H](OCCC(=O)[O-])CC1 250529419 572929101 /nfs/dbraw/zinc/92/91/01/572929101.db2.gz RTDBMKXQUFEABN-ZKCHVHJHSA-N 0 0 187.239 0.748 10 0 ACAERN CCONCCCO[C@H]1CCOC1 308201310 572929108 /nfs/dbraw/zinc/92/91/08/572929108.db2.gz YKXSRONIXPNXAX-VIFPVBQESA-N 0 0 189.255 0.723 10 0 ACAERN CC(C)[N@@H+]1CC[C@@H](O)[C@@H](C(=O)[O-])C1 250530843 572929159 /nfs/dbraw/zinc/92/91/59/572929159.db2.gz WWNKJGKZCUPKTK-JGVFFNPUSA-N 0 0 187.239 0.162 10 0 ACAERN O=C([O-])[C@@H](O)C[NH2+]CCC1CCC1 308201148 572929175 /nfs/dbraw/zinc/92/91/75/572929175.db2.gz PWULQTKHDGGKCL-QMMMGPOBSA-N 0 0 187.239 0.212 10 0 ACAERN COC(OC)C(=O)c1cn(C)cn1 308201321 572929185 /nfs/dbraw/zinc/92/91/85/572929185.db2.gz VLDXHPXJVRFVOV-UHFFFAOYSA-N 0 0 184.195 0.222 10 0 ACAERN CC(C)[N@@H+]1CC[C@H](O)[C@@H](C(=O)[O-])C1 250530846 572929194 /nfs/dbraw/zinc/92/91/94/572929194.db2.gz WWNKJGKZCUPKTK-YUMQZZPRSA-N 0 0 187.239 0.162 10 0 ACAERN CCOC[C@@](C)(O)c1cn(C)cn1 308202018 572929313 /nfs/dbraw/zinc/92/93/13/572929313.db2.gz VYPIMUMFKSXMPT-SECBINFHSA-N 0 0 184.239 0.664 10 0 ACAERN O=C(OCC(F)F)[C@@H]1[C@@H]2CCO[C@@H]21 308201255 572929338 /nfs/dbraw/zinc/92/93/38/572929338.db2.gz YKPVURWUARALCC-JHYUDYDFSA-N 0 0 192.161 0.830 10 0 ACAERN Nn1c(CCO)nc2cc(F)ccc21 75976650 572929383 /nfs/dbraw/zinc/92/93/83/572929383.db2.gz WBUWQFRDCVAROU-UHFFFAOYSA-N 0 0 195.197 0.424 10 0 ACAERN CC(C)(C)OC(=O)[C@@H](CO)CCO 238093802 572929388 /nfs/dbraw/zinc/92/93/88/572929388.db2.gz MNAPHQOWIBDDTL-SSDOTTSWSA-N 0 0 190.239 0.319 10 0 ACAERN CC(=O)CCC(=O)c1ncc[nH]1 238092266 572929493 /nfs/dbraw/zinc/92/94/93/572929493.db2.gz GPTAEFVYLGDNSJ-UHFFFAOYSA-N 0 0 166.180 0.962 10 0 ACAERN C[C@@H]1C[C@@H]1C[NH2+]Cc1cnn(C)n1 308201169 572929477 /nfs/dbraw/zinc/92/94/77/572929477.db2.gz PXRLAFJVWXPHHF-HTQZYQBOSA-N 0 0 180.255 0.561 10 0 ACAERN C[C@@H](O)CCNC(=O)/C=C\C1CC1 308201416 572929526 /nfs/dbraw/zinc/92/95/26/572929526.db2.gz YMZFZISGNNRCSP-PULIVWKDSA-N 0 0 183.251 0.840 10 0 ACAERN [NH3+][C@@H]1COc2cccc(C(=O)[O-])c21 713780190 572929544 /nfs/dbraw/zinc/92/95/44/572929544.db2.gz OCZNFXYTMPGQQG-ZCFIWIBFSA-N 0 0 179.175 0.777 10 0 ACAERN [NH3+][C@H]1COc2cccc(C(=O)[O-])c21 713780188 572929561 /nfs/dbraw/zinc/92/95/61/572929561.db2.gz OCZNFXYTMPGQQG-LURJTMIESA-N 0 0 179.175 0.777 10 0 ACAERN Nn1c(CCO)nc2ccccc21 75976634 572929585 /nfs/dbraw/zinc/92/95/85/572929585.db2.gz DYROIEBAAORSPL-UHFFFAOYSA-N 0 0 177.207 0.285 10 0 ACAERN CCOC(=O)CNCCCF 88024556 572930155 /nfs/dbraw/zinc/93/01/55/572930155.db2.gz UHTXQVDTQLVEJO-UHFFFAOYSA-N 0 0 163.192 0.499 10 0 ACAERN CC(C)(C)c1cn(C(=O)CN)c(=O)[nH]1 75990059 572929613 /nfs/dbraw/zinc/92/96/13/572929613.db2.gz CYGYFUGNQJIDQG-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN O=C([O-])[C@H](O)C[NH2+]CCC1CCC1 308201147 572929690 /nfs/dbraw/zinc/92/96/90/572929690.db2.gz PWULQTKHDGGKCL-MRVPVSSYSA-N 0 0 187.239 0.212 10 0 ACAERN CC/C=C/C(=O)N1CC(CCO)C1 308201639 572929784 /nfs/dbraw/zinc/92/97/84/572929784.db2.gz VQPDFXUZQLQKHM-ONEGZZNKSA-N 0 0 183.251 0.793 10 0 ACAERN CON(CC(C)C)C(=O)CCCO 308201309 572929845 /nfs/dbraw/zinc/92/98/45/572929845.db2.gz VJZJOHLXLCCAIE-UHFFFAOYSA-N 0 0 189.255 0.805 10 0 ACAERN CCC(CC)C[NH2+]C[C@H](O)C(=O)[O-] 308200762 572929894 /nfs/dbraw/zinc/92/98/94/572929894.db2.gz PPUWDSFDRDODJK-QMMMGPOBSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@@H](O)CCNC(=O)/C=C/C1CC1 308201418 572929897 /nfs/dbraw/zinc/92/98/97/572929897.db2.gz YMZFZISGNNRCSP-WTSVBCDHSA-N 0 0 183.251 0.840 10 0 ACAERN CCN[C@@](C)(CCCO)C(=O)OC 308200682 572929973 /nfs/dbraw/zinc/92/99/73/572929973.db2.gz UXOSRXCWVSXAFL-VIFPVBQESA-N 0 0 189.255 0.300 10 0 ACAERN CCONCCCO[C@@H]1CCOC1 308201306 572930002 /nfs/dbraw/zinc/93/00/02/572930002.db2.gz YKXSRONIXPNXAX-SECBINFHSA-N 0 0 189.255 0.723 10 0 ACAERN CC[C@H]1N[C@H](C)C(=O)N1CCCF 308201535 572930063 /nfs/dbraw/zinc/93/00/63/572930063.db2.gz VMIILVNMFRMIEH-SFYZADRCSA-N 0 0 188.246 0.902 10 0 ACAERN COc1c(-c2ccc[nH]2)nc[nH]c1=O 234902169 572930103 /nfs/dbraw/zinc/93/01/03/572930103.db2.gz DYSYGRHAWKASIF-UHFFFAOYSA-N 0 0 191.190 0.774 10 0 ACAERN CCO[C@@H](C)[C@H](NN)c1ccc[nH]1 308203659 572930222 /nfs/dbraw/zinc/93/02/22/572930222.db2.gz RKDQOEGPQKUOOS-CBAPKCEASA-N 0 0 183.255 0.944 10 0 ACAERN CCC[NH2+][C@](C)(CCCO)C(=O)[O-] 308203538 572930199 /nfs/dbraw/zinc/93/01/99/572930199.db2.gz WYVPBSNOGSDETR-SECBINFHSA-N 0 0 189.255 0.602 10 0 ACAERN CC(=O)CCC[C@@]1(C)NC(=O)NC1=O 238097980 572930368 /nfs/dbraw/zinc/93/03/68/572930368.db2.gz ZUTDGMMHOWPIDM-SECBINFHSA-N 0 0 198.222 0.344 10 0 ACAERN CC/C=C\C(=O)N1CCC[C@@H](O)C1 308203569 572930309 /nfs/dbraw/zinc/93/03/09/572930309.db2.gz XASRCSBRWAYLDA-JVBZPZKUSA-N 0 0 183.251 0.936 10 0 ACAERN COCCCC[C@H](CCOC)NN 308202984 572930470 /nfs/dbraw/zinc/93/04/70/572930470.db2.gz FYGDFZZDAVXFMN-SECBINFHSA-N 0 0 190.287 0.672 10 0 ACAERN CC(=O)CCCOC(=O)NC(N)=O 238097010 572930487 /nfs/dbraw/zinc/93/04/87/572930487.db2.gz QZAZDIPNZNPNAB-UHFFFAOYSA-N 0 0 188.183 0.161 10 0 ACAERN CCOCC(=O)OC[C@H](C)COC 308202974 572930512 /nfs/dbraw/zinc/93/05/12/572930512.db2.gz AMXPPVXEBOQSKR-MRVPVSSYSA-N 0 0 190.239 0.849 10 0 ACAERN COc1[nH]ccc1[C@@H]([NH3+])CC(=O)[O-] 308202952 572930516 /nfs/dbraw/zinc/93/05/16/572930516.db2.gz FXXKAFRPAFCRIC-LURJTMIESA-N 0 0 184.195 0.498 10 0 ACAERN CC(C)(C)OC(=O)[C@H](CO)CCO 238098249 572930593 /nfs/dbraw/zinc/93/05/93/572930593.db2.gz MNAPHQOWIBDDTL-ZETCQYMHSA-N 0 0 190.239 0.319 10 0 ACAERN NC(=O)/C=C\c1ccc(CO)o1 211664512 572930655 /nfs/dbraw/zinc/93/06/55/572930655.db2.gz DWYHWSXZHCHXTC-ARJAWSKDSA-N 0 0 167.164 0.270 10 0 ACAERN O=C(/C=C/c1cc[nH]c1)NCCO 308202413 572930862 /nfs/dbraw/zinc/93/08/62/572930862.db2.gz ZNBKHTFXRSKHEQ-OWOJBTEDSA-N 0 0 180.207 0.136 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1ncnn1CC 308203447 572931472 /nfs/dbraw/zinc/93/14/72/572931472.db2.gz GDAUECGGGROIOC-RNFRBKRXSA-N 0 0 185.227 0.102 10 0 ACAERN CO[C@@H]1CC[C@@H](Nc2nnc(N)o2)C1 234910507 572931131 /nfs/dbraw/zinc/93/11/31/572931131.db2.gz GJSHCZFUAWFJBU-PHDIDXHHSA-N 0 0 198.226 0.631 10 0 ACAERN CCCn1ncnc1CNCCF 308203611 572931140 /nfs/dbraw/zinc/93/11/40/572931140.db2.gz XCZLUKXLDVBTBO-UHFFFAOYSA-N 0 0 186.234 0.747 10 0 ACAERN CC(=O)CCC[C@H]1CNC(=O)C1 238098414 572931173 /nfs/dbraw/zinc/93/11/73/572931173.db2.gz DPZVDFGEBGAJBI-MRVPVSSYSA-N 0 0 169.224 0.882 10 0 ACAERN CCn1cnc([C@@H](NN)C2CC2)c1 308202530 572931204 /nfs/dbraw/zinc/93/12/04/572931204.db2.gz WHTQJBQQXFOAPB-VIFPVBQESA-N 0 0 180.255 0.817 10 0 ACAERN CO[C@@H]1CC[C@@H](Nc2n[nH]c(N)n2)C1 234910480 572931238 /nfs/dbraw/zinc/93/12/38/572931238.db2.gz KYONNUOFGSNPIZ-PHDIDXHHSA-N 0 0 197.242 0.366 10 0 ACAERN CCn1cnc([C@H](NN)C2CC2)c1 308202529 572931316 /nfs/dbraw/zinc/93/13/16/572931316.db2.gz WHTQJBQQXFOAPB-SECBINFHSA-N 0 0 180.255 0.817 10 0 ACAERN CCO[C@H](C)[C@H](NN)c1ccc[nH]1 308203658 572931339 /nfs/dbraw/zinc/93/13/39/572931339.db2.gz RKDQOEGPQKUOOS-APPZFPTMSA-N 0 0 183.255 0.944 10 0 ACAERN CCONC(=O)N(C)[C@@H]1CCOC1 308202875 572931358 /nfs/dbraw/zinc/93/13/58/572931358.db2.gz AKQORPHFCBXUHX-SSDOTTSWSA-N 0 0 188.227 0.368 10 0 ACAERN C[C@@H](CO)NC(=O)NOC(C)(C)C 308202982 572931400 /nfs/dbraw/zinc/93/14/00/572931400.db2.gz ANORTCUSZXSGQL-LURJTMIESA-N 0 0 190.243 0.397 10 0 ACAERN CCc1cnc(CN[C@H](C)CO)o1 308202564 572931460 /nfs/dbraw/zinc/93/14/60/572931460.db2.gz WKEFMBVHWCLLGX-SSDOTTSWSA-N 0 0 184.239 0.707 10 0 ACAERN CC[C@@H](O)[C@H](O)c1ncnn1CC 308203449 572931480 /nfs/dbraw/zinc/93/14/80/572931480.db2.gz GDAUECGGGROIOC-RQJHMYQMSA-N 0 0 185.227 0.102 10 0 ACAERN CCOC(=O)C[C@H]1C[C@H](O)[C@H](O)C1 308203479 572931547 /nfs/dbraw/zinc/93/15/47/572931547.db2.gz GFCMPRBRYDHBAQ-WHUPJOBBSA-N 0 0 188.223 0.071 10 0 ACAERN CN(C)[C@H](C(=O)OCCF)C1CC1 308202912 572931556 /nfs/dbraw/zinc/93/15/56/572931556.db2.gz ALNWBCGWZPUZNP-QMMMGPOBSA-N 0 0 189.230 0.839 10 0 ACAERN CC(=O)CCSC[C@@H]([NH3+])C(=O)[O-] 238100657 572931593 /nfs/dbraw/zinc/93/15/93/572931593.db2.gz YOIIMOKNSNROFR-ZCFIWIBFSA-N 0 0 191.252 0.111 10 0 ACAERN CO[C@@H](C)C[C@@H](O)c1ncnn1C 308203727 572931600 /nfs/dbraw/zinc/93/16/00/572931600.db2.gz ROPCFAYYTDHOPS-NKWVEPMBSA-N 0 0 185.227 0.274 10 0 ACAERN CCO[C@@H](C)[C@@H](NN)c1ccc[nH]1 308203660 572931619 /nfs/dbraw/zinc/93/16/19/572931619.db2.gz RKDQOEGPQKUOOS-IONNQARKSA-N 0 0 183.255 0.944 10 0 ACAERN CO[C@@H](C)C[N@H+](C)C/C=C\C(=O)[O-] 308203536 572931678 /nfs/dbraw/zinc/93/16/78/572931678.db2.gz GJKNJRNORYPBBV-LGYSABEFSA-N 0 0 187.239 0.594 10 0 ACAERN CC[C@H](O)[C@@H](O)c1ncnn1CC 308203445 572931710 /nfs/dbraw/zinc/93/17/10/572931710.db2.gz GDAUECGGGROIOC-NKWVEPMBSA-N 0 0 185.227 0.102 10 0 ACAERN CCC(C)(C)C(=O)C[C@H]([NH3+])C(=O)[O-] 308203243 572931715 /nfs/dbraw/zinc/93/17/15/572931715.db2.gz RASGFZJFSIIQGK-LURJTMIESA-N 0 0 187.239 0.794 10 0 ACAERN COCCCC[C@@H](CCOC)NN 308202987 572931722 /nfs/dbraw/zinc/93/17/22/572931722.db2.gz FYGDFZZDAVXFMN-VIFPVBQESA-N 0 0 190.287 0.672 10 0 ACAERN CCOCC(=O)OC[C@@H](C)COC 308202976 572931737 /nfs/dbraw/zinc/93/17/37/572931737.db2.gz AMXPPVXEBOQSKR-QMMMGPOBSA-N 0 0 190.239 0.849 10 0 ACAERN CCC(C)(C)C(=O)C[C@@H]([NH3+])C(=O)[O-] 308203244 572931776 /nfs/dbraw/zinc/93/17/76/572931776.db2.gz RASGFZJFSIIQGK-ZCFIWIBFSA-N 0 0 187.239 0.794 10 0 ACAERN CC(=O)CC[C@@H](C(C)=O)C(N)=O 238100920 572931788 /nfs/dbraw/zinc/93/17/88/572931788.db2.gz NJEGBPBFLMBNNG-ZETCQYMHSA-N 0 0 171.196 0.046 10 0 ACAERN CCO[C@H](C)[C@@H](NN)c1ccc[nH]1 308203661 572931826 /nfs/dbraw/zinc/93/18/26/572931826.db2.gz RKDQOEGPQKUOOS-VXNVDRBHSA-N 0 0 183.255 0.944 10 0 ACAERN Cc1ccc(=O)n(CCO)c1 57870159 572931859 /nfs/dbraw/zinc/93/18/59/572931859.db2.gz FXRDIMRWCTUXST-UHFFFAOYSA-N 0 0 153.181 0.149 10 0 ACAERN COc1[nH]ccc1[C@H]([NH3+])CC(=O)[O-] 308202955 572931876 /nfs/dbraw/zinc/93/18/76/572931876.db2.gz FXXKAFRPAFCRIC-ZCFIWIBFSA-N 0 0 184.195 0.498 10 0 ACAERN CC/C=C\C(=O)N1CCC[C@H](O)C1 308203570 572931938 /nfs/dbraw/zinc/93/19/38/572931938.db2.gz XASRCSBRWAYLDA-RWIWAZIYSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H](NC(N)=O)C(=O)OC(C)(C)C 86396570 572931948 /nfs/dbraw/zinc/93/19/48/572931948.db2.gz SIQMDXPVEQRWPK-RXMQYKEDSA-N 0 0 188.227 0.385 10 0 ACAERN Cc1noc(CNCCCF)n1 88024598 572931975 /nfs/dbraw/zinc/93/19/75/572931975.db2.gz HWLIBGINQSRGGI-UHFFFAOYSA-N 0 0 173.191 0.827 10 0 ACAERN CCOCC(=O)C(C)(C)C(=O)OC 308203500 572931982 /nfs/dbraw/zinc/93/19/82/572931982.db2.gz GGLROWIDPDHSLC-UHFFFAOYSA-N 0 0 188.223 0.791 10 0 ACAERN O=C(/C=C\c1cc[nH]c1)NCCO 308202414 572932001 /nfs/dbraw/zinc/93/20/01/572932001.db2.gz ZNBKHTFXRSKHEQ-UPHRSURJSA-N 0 0 180.207 0.136 10 0 ACAERN CC1(C)O[C@@H]2C/C(=C/CO)O[C@@H]2O1 308203251 572932037 /nfs/dbraw/zinc/93/20/37/572932037.db2.gz RBFCETLBOLTDHP-NAYHLWOXSA-N 0 0 186.207 0.761 10 0 ACAERN CCc1cnc(CN[C@@H](C)CO)o1 308202565 572932085 /nfs/dbraw/zinc/93/20/85/572932085.db2.gz WKEFMBVHWCLLGX-ZETCQYMHSA-N 0 0 184.239 0.707 10 0 ACAERN CO[C@H](C)C[C@@H](O)c1ncnn1C 308203728 572932107 /nfs/dbraw/zinc/93/21/07/572932107.db2.gz ROPCFAYYTDHOPS-RNFRBKRXSA-N 0 0 185.227 0.274 10 0 ACAERN CCONC(=O)N(C)[C@H]1CCOC1 308202878 572932122 /nfs/dbraw/zinc/93/21/22/572932122.db2.gz AKQORPHFCBXUHX-ZETCQYMHSA-N 0 0 188.227 0.368 10 0 ACAERN CO[C@H](C)C[C@H](O)c1ncnn1C 308203729 572932134 /nfs/dbraw/zinc/93/21/34/572932134.db2.gz ROPCFAYYTDHOPS-RQJHMYQMSA-N 0 0 185.227 0.274 10 0 ACAERN CCC[NH2+][C@@](C)(CCCO)C(=O)[O-] 308203539 572932137 /nfs/dbraw/zinc/93/21/37/572932137.db2.gz WYVPBSNOGSDETR-VIFPVBQESA-N 0 0 189.255 0.602 10 0 ACAERN CC1(C)OC[C@@H](CC(CO)CO)O1 308203645 572932150 /nfs/dbraw/zinc/93/21/50/572932150.db2.gz RIXBGWBOFYSMIB-MRVPVSSYSA-N 0 0 190.239 0.129 10 0 ACAERN CO[C@@H](C)C[C@H](O)c1ncnn1C 308203726 572932180 /nfs/dbraw/zinc/93/21/80/572932180.db2.gz ROPCFAYYTDHOPS-BQBZGAKWSA-N 0 0 185.227 0.274 10 0 ACAERN CCOC(=O)/C=C/C=C/C(N)=O 211666545 572932183 /nfs/dbraw/zinc/93/21/83/572932183.db2.gz UQBPNKFDHAKMAD-GGWOSOGESA-N 0 0 169.180 0.147 10 0 ACAERN O=C(Cn1nccn1)OCCCF 308202713 572932209 /nfs/dbraw/zinc/93/22/09/572932209.db2.gz ZVEDYNYVIYMQBZ-UHFFFAOYSA-N 0 0 187.174 0.181 10 0 ACAERN COC(=O)CN(CC1CC1)C(C)=O 308202824 572932216 /nfs/dbraw/zinc/93/22/16/572932216.db2.gz AJWIFBDYMCQFFK-UHFFFAOYSA-N 0 0 185.223 0.418 10 0 ACAERN CC(C)C(NOCC(N)=O)C(C)C 308203064 572932219 /nfs/dbraw/zinc/93/22/19/572932219.db2.gz FZVNUNZYXYETQT-UHFFFAOYSA-N 0 0 188.271 0.674 10 0 ACAERN CC[C@H](O)[C@H](O)c1ncnn1CC 308203443 572932265 /nfs/dbraw/zinc/93/22/65/572932265.db2.gz GDAUECGGGROIOC-BQBZGAKWSA-N 0 0 185.227 0.102 10 0 ACAERN CCONC(=O)C[C@H](C)C(=O)OC 308202932 572932335 /nfs/dbraw/zinc/93/23/35/572932335.db2.gz ALSOPHZZAAIWEQ-LURJTMIESA-N 0 0 189.211 0.253 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COc1nccnc1[C@@H](O)C(C)(C)O 234915154 572934542 /nfs/dbraw/zinc/93/45/42/572934542.db2.gz FUZHNNAATAZBGO-SSDOTTSWSA-N 0 0 198.222 0.290 10 0 ACAERN CO[C@H](C)C[N@H+](C)C/C=C/C(=O)[O-] 308203758 572934547 /nfs/dbraw/zinc/93/45/47/572934547.db2.gz GJKNJRNORYPBBV-WTSVBCDHSA-N 0 0 187.239 0.594 10 0 ACAERN COC(=O)[C@@H](C)NCCCF 88024702 572934556 /nfs/dbraw/zinc/93/45/56/572934556.db2.gz BRHUPQWCNLGHQG-ZCFIWIBFSA-N 0 0 163.192 0.497 10 0 ACAERN COCC(=O)NC[C@H]1CCO[C@H]1C 234581849 572934719 /nfs/dbraw/zinc/93/47/19/572934719.db2.gz GWPXMDJJKNGYMD-JGVFFNPUSA-N 0 0 187.239 0.174 10 0 ACAERN NC(=S)c1nccn1CCCF 88026963 572934604 /nfs/dbraw/zinc/93/46/04/572934604.db2.gz NBQPHWSVKJOMNJ-UHFFFAOYSA-N 0 0 187.243 0.877 10 0 ACAERN Nc1snnc1CSCCO 50838680 572934659 /nfs/dbraw/zinc/93/46/59/572934659.db2.gz PWCFQUPXAAHXCN-UHFFFAOYSA-N 0 0 191.281 0.346 10 0 ACAERN C[C@@H](CO)SCc1ccnc(N)n1 308206424 572934852 /nfs/dbraw/zinc/93/48/52/572934852.db2.gz IHSNTWJRWMGWNL-LURJTMIESA-N 0 0 199.279 0.673 10 0 ACAERN CCC[C@H](NOCC(N)=O)C1CC1 308206192 572934902 /nfs/dbraw/zinc/93/49/02/572934902.db2.gz ZANJQVLRMGZHAI-QMMMGPOBSA-N 0 0 186.255 0.572 10 0 ACAERN CC[C@@](C)(O)[C@@H](O)CCOC(C)=O 308206322 572934936 /nfs/dbraw/zinc/93/49/36/572934936.db2.gz IDFGQTBSDBBBFL-DTWKUNHWSA-N 0 0 190.239 0.462 10 0 ACAERN CC[C@H](C)CC(=O)N1C[C@H](O)CO1 308205801 572934948 /nfs/dbraw/zinc/93/49/48/572934948.db2.gz YTERUKIKAYHLRU-YUMQZZPRSA-N 0 0 187.239 0.557 10 0 ACAERN CC(=O)Oc1ccccc1C(=O)CO 238119629 572934991 /nfs/dbraw/zinc/93/49/91/572934991.db2.gz SKPPUOAYXGLOFQ-UHFFFAOYSA-N 0 0 194.186 0.787 10 0 ACAERN CC[C@H](OC)[C@H](NN)c1ccc[nH]1 308206735 572935010 /nfs/dbraw/zinc/93/50/10/572935010.db2.gz INJRTNHABACQGO-DTWKUNHWSA-N 0 0 183.255 0.944 10 0 ACAERN CC[C@H](C)CC(=O)N1C[C@@H](O)CO1 308205799 572935024 /nfs/dbraw/zinc/93/50/24/572935024.db2.gz YTERUKIKAYHLRU-JGVFFNPUSA-N 0 0 187.239 0.557 10 0 ACAERN CO[C@@H]1CC[C@H](N2CN[C@@H](C)C2=O)C1 234916320 572935034 /nfs/dbraw/zinc/93/50/34/572935034.db2.gz 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/nfs/dbraw/zinc/93/52/35/572935235.db2.gz ZCILSOOVFKBMJQ-UHFFFAOYSA-N 0 0 190.210 0.406 10 0 ACAERN CC(C)CC(=O)[C@@H](C)[C@@H](O)CO 238124228 572935237 /nfs/dbraw/zinc/93/52/37/572935237.db2.gz ULYFBHCVBWWHIV-APPZFPTMSA-N 0 0 174.240 0.591 10 0 ACAERN CO[C@@H]1CC[C@@H](n2cnnc2CO)C1 234913429 572935255 /nfs/dbraw/zinc/93/52/55/572935255.db2.gz XPCGARUTAQWFIL-HTQZYQBOSA-N 0 0 197.238 0.510 10 0 ACAERN CCOC(=O)C(C)(C)c1nncn1C 86436817 572936450 /nfs/dbraw/zinc/93/64/50/572936450.db2.gz JKEGDLJYQWRKTG-UHFFFAOYSA-N 0 0 197.238 0.656 10 0 ACAERN CON(C)C(=O)[C@@H](C)[C@H](C)CCO 308205568 572935330 /nfs/dbraw/zinc/93/53/30/572935330.db2.gz HMOLZPUUKUREHW-SFYZADRCSA-N 0 0 189.255 0.661 10 0 ACAERN CC1(C)OC[C@H]([C@@H](O)CCCO)O1 308206587 572935335 /nfs/dbraw/zinc/93/53/35/572935335.db2.gz IIOBAYOZXQMMGY-JGVFFNPUSA-N 0 0 190.239 0.271 10 0 ACAERN CC[C@@](C)(O)[C@H](O)CCOC(C)=O 308206323 572935361 /nfs/dbraw/zinc/93/53/61/572935361.db2.gz IDFGQTBSDBBBFL-RKDXNWHRSA-N 0 0 190.239 0.462 10 0 ACAERN CC(C)CC[C@H]([NH3+])[C@H](O)C(=O)[O-] 238123197 572935366 /nfs/dbraw/zinc/93/53/66/572935366.db2.gz SALSALVPADKXPF-BQBZGAKWSA-N 0 0 175.228 0.195 10 0 ACAERN CCC[C@H](O)[C@H](O)/C=C/C(=O)OC 308206628 572935402 /nfs/dbraw/zinc/93/54/02/572935402.db2.gz IKKGEJAXGGGXBJ-LXBADBFVSA-N 0 0 188.223 0.238 10 0 ACAERN COC(=O)[C@H](N[C@@H]1C[C@@H]1C)C1CC1 234581995 572935413 /nfs/dbraw/zinc/93/54/13/572935413.db2.gz HNGSDQRAQVSJMO-NBEYISGCSA-N 0 0 183.251 0.936 10 0 ACAERN CON(C)C(=O)[C@@H](C)[C@@H](C)CCO 308205569 572935489 /nfs/dbraw/zinc/93/54/89/572935489.db2.gz HMOLZPUUKUREHW-YUMQZZPRSA-N 0 0 189.255 0.661 10 0 ACAERN CC[C@@H](C)CC(=O)N1C[C@@H](O)CO1 308205798 572935534 /nfs/dbraw/zinc/93/55/34/572935534.db2.gz YTERUKIKAYHLRU-HTQZYQBOSA-N 0 0 187.239 0.557 10 0 ACAERN CCCCCC1(O)[C@H](O)CC[C@H]1O 308206278 572936464 /nfs/dbraw/zinc/93/64/64/572936464.db2.gz IAVFEZLHYDWXFO-RKDXNWHRSA-N 0 0 188.267 0.813 10 0 ACAERN CC1(C)OC[C@@H]([C@H](O)CCCO)O1 308206588 572935538 /nfs/dbraw/zinc/93/55/38/572935538.db2.gz IIOBAYOZXQMMGY-SFYZADRCSA-N 0 0 190.239 0.271 10 0 ACAERN CC(=O)Oc1cccc(C(=O)CN)c1 238117914 572935621 /nfs/dbraw/zinc/93/56/21/572935621.db2.gz QJQCSXLDUQDPAW-UHFFFAOYSA-N 0 0 193.202 0.753 10 0 ACAERN C[C@H](CO)OCC[C@H]1OC[C@@H](C)O1 308205578 572935761 /nfs/dbraw/zinc/93/57/61/572935761.db2.gz HNKDDBDZSRJJPX-HLTSFMKQSA-N 0 0 190.239 0.535 10 0 ACAERN C=CC(=O)NCCSC(C)=O 238126805 572935636 /nfs/dbraw/zinc/93/56/36/572935636.db2.gz VPGKDAQCQAHLND-UHFFFAOYSA-N 0 0 173.237 0.568 10 0 ACAERN CC(C)N[C@H](c1nnco1)[C@@H](C)O 308206376 572936470 /nfs/dbraw/zinc/93/64/70/572936470.db2.gz IFOQPYBBLMKRPE-RQJHMYQMSA-N 0 0 185.227 0.490 10 0 ACAERN CC(=O)[C@H](O)CC(=O)CC(C)C 238120923 572935706 /nfs/dbraw/zinc/93/57/06/572935706.db2.gz HTCHYLWBZWKYQZ-SECBINFHSA-N 0 0 172.224 0.942 10 0 ACAERN CC(C)(CO)[C@@](C)(CO)CCO 238120993 572935709 /nfs/dbraw/zinc/93/57/09/572935709.db2.gz YJQWATYPJLRHLU-SECBINFHSA-N 0 0 176.256 0.386 10 0 ACAERN [NH3+][C@H]1COc2cc(CC(=O)[O-])ccc21 713781187 572935725 /nfs/dbraw/zinc/93/57/25/572935725.db2.gz FQAFOCQIEWFAMG-QMMMGPOBSA-N 0 0 193.202 0.706 10 0 ACAERN C[C@H]1CO[C@@H](CCO[C@H](C)CO)O1 308205579 572935733 /nfs/dbraw/zinc/93/57/33/572935733.db2.gz HNKDDBDZSRJJPX-HRDYMLBCSA-N 0 0 190.239 0.535 10 0 ACAERN CC(=O)O[C@]1(C(N)=O)C[C@H]1C(C)(C)C 238107833 572935744 /nfs/dbraw/zinc/93/57/44/572935744.db2.gz WKISAVAYYBFCNK-OIBJUYFYSA-N 0 0 199.250 0.840 10 0 ACAERN CC(=O)O[C@]1(C(N)=O)C[C@@H]1C(C)(C)C 238107780 572935781 /nfs/dbraw/zinc/93/57/81/572935781.db2.gz WKISAVAYYBFCNK-GMSGAONNSA-N 0 0 199.250 0.840 10 0 ACAERN CC(C)(C)C(=O)CC(=O)C(N)=O 238121499 572935789 /nfs/dbraw/zinc/93/57/89/572935789.db2.gz ZXAISJLUGSVVIA-UHFFFAOYSA-N 0 0 171.196 0.046 10 0 ACAERN CC(C)N[C@@H](c1nnco1)[C@@H](C)O 308206374 572935804 /nfs/dbraw/zinc/93/58/04/572935804.db2.gz IFOQPYBBLMKRPE-RNFRBKRXSA-N 0 0 185.227 0.490 10 0 ACAERN CCC[C@H](O)[C@H](O)/C=C\C(=O)OC 308206624 572935817 /nfs/dbraw/zinc/93/58/17/572935817.db2.gz IKKGEJAXGGGXBJ-HFFNOEQQSA-N 0 0 188.223 0.238 10 0 ACAERN COC(=O)Cc1nc(CC(C)C)no1 86436081 572935844 /nfs/dbraw/zinc/93/58/44/572935844.db2.gz RGSRQJROTSVLAQ-UHFFFAOYSA-N 0 0 198.222 0.984 10 0 ACAERN CCCCCC1(O)[C@@H](O)CC[C@@H]1O 308206276 572935846 /nfs/dbraw/zinc/93/58/46/572935846.db2.gz IAVFEZLHYDWXFO-IUCAKERBSA-N 0 0 188.267 0.813 10 0 ACAERN NC(=O)/C=C\c1ncccc1N 211674691 572935868 /nfs/dbraw/zinc/93/58/68/572935868.db2.gz VQMQOFZHBBINNP-ARJAWSKDSA-N 0 0 163.180 0.162 10 0 ACAERN CC(C)CC[C@@](O)(CO)CCO 238119815 572935913 /nfs/dbraw/zinc/93/59/13/572935913.db2.gz YOMDETDWDCUYDZ-VIFPVBQESA-N 0 0 176.256 0.528 10 0 ACAERN CC(C)CC(=O)[C@@H](C)[C@H](O)CO 238124260 572935925 /nfs/dbraw/zinc/93/59/25/572935925.db2.gz ULYFBHCVBWWHIV-VXNVDRBHSA-N 0 0 174.240 0.591 10 0 ACAERN CC[C@](C)(O)[C@H](O)CCOC(C)=O 308206321 572935933 /nfs/dbraw/zinc/93/59/33/572935933.db2.gz IDFGQTBSDBBBFL-BDAKNGLRSA-N 0 0 190.239 0.462 10 0 ACAERN CCOC(=O)[C@H](C)NCCCF 88024704 572935948 /nfs/dbraw/zinc/93/59/48/572935948.db2.gz HBBHKPDUMOCYBA-ZETCQYMHSA-N 0 0 177.219 0.887 10 0 ACAERN CON(C)C(=O)[C@H](C)[C@H](C)CCO 308205566 572935965 /nfs/dbraw/zinc/93/59/65/572935965.db2.gz HMOLZPUUKUREHW-HTQZYQBOSA-N 0 0 189.255 0.661 10 0 ACAERN COC(=O)Cc1nc([C@@H]2C[C@H]2C)no1 86436300 572936003 /nfs/dbraw/zinc/93/60/03/572936003.db2.gz FTBGEHJSFMXMRX-PHDIDXHHSA-N 0 0 196.206 0.909 10 0 ACAERN CC(=O)[C@@H](O)CC(=O)CC(C)C 238121213 572936004 /nfs/dbraw/zinc/93/60/04/572936004.db2.gz HTCHYLWBZWKYQZ-VIFPVBQESA-N 0 0 172.224 0.942 10 0 ACAERN CCOC(=O)C1(c2nc(C)no2)CC1 86436849 572936007 /nfs/dbraw/zinc/93/60/07/572936007.db2.gz DPOKFLDBLGUKTJ-UHFFFAOYSA-N 0 0 196.206 0.973 10 0 ACAERN CCCn1ncnc1C(=O)[C@H](C)N 308205909 572936037 /nfs/dbraw/zinc/93/60/37/572936037.db2.gz HXCWFXSYFUVJNB-LURJTMIESA-N 0 0 182.227 0.218 10 0 ACAERN CC(C)(C)OC(=O)CCNC#N 238117951 572936038 /nfs/dbraw/zinc/93/60/38/572936038.db2.gz YOVFIUZYNULNKI-UHFFFAOYSA-N 0 0 170.212 0.789 10 0 ACAERN CCOC(=O)Cc1nncn1C1CC1 86436596 572936065 /nfs/dbraw/zinc/93/60/65/572936065.db2.gz NNMSMKJGISGDSZ-UHFFFAOYSA-N 0 0 195.222 0.719 10 0 ACAERN COC(=O)Cc1nc(C(C)C)no1 86436106 572936072 /nfs/dbraw/zinc/93/60/72/572936072.db2.gz PPTJPPPMMBCJDH-UHFFFAOYSA-N 0 0 184.195 0.909 10 0 ACAERN CCn1c(C)nnc1CC(=O)OC 86436472 572936078 /nfs/dbraw/zinc/93/60/78/572936078.db2.gz UNXNWDHEUXBRDZ-UHFFFAOYSA-N 0 0 183.211 0.322 10 0 ACAERN CO[C@@H]1CC[C@H](N2C(=O)CNC2=O)C1 234913771 572936108 /nfs/dbraw/zinc/93/61/08/572936108.db2.gz JYIMHFPEIMKXSC-NKWVEPMBSA-N 0 0 198.222 0.106 10 0 ACAERN CC(C)CC(=O)[C@H](C)[C@@H](O)CO 238125060 572936117 /nfs/dbraw/zinc/93/61/17/572936117.db2.gz ULYFBHCVBWWHIV-CBAPKCEASA-N 0 0 174.240 0.591 10 0 ACAERN CCOC(=O)[C@@H](C)NCCCF 88024703 572936137 /nfs/dbraw/zinc/93/61/37/572936137.db2.gz HBBHKPDUMOCYBA-SSDOTTSWSA-N 0 0 177.219 0.887 10 0 ACAERN CCOC(=O)[C@H](C)c1ncnn1CC 86436636 572936178 /nfs/dbraw/zinc/93/61/78/572936178.db2.gz HKQNXNTWPLBURU-SSDOTTSWSA-N 0 0 197.238 0.965 10 0 ACAERN CC(C)OC[C@@H](NN)c1cn[nH]c1 308205948 572936213 /nfs/dbraw/zinc/93/62/13/572936213.db2.gz HXNOKNCAWMHEOE-MRVPVSSYSA-N 0 0 184.243 0.339 10 0 ACAERN CC(=O)CCCN1CCOCC1=O 86433324 572936224 /nfs/dbraw/zinc/93/62/24/572936224.db2.gz ZOFJXWJKQCICGM-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN CCOC(=O)Cc1nnc(C2CC2)[nH]1 86436402 572936229 /nfs/dbraw/zinc/93/62/29/572936229.db2.gz NWLCWZAIYHZLDK-UHFFFAOYSA-N 0 0 195.222 0.788 10 0 ACAERN CCOC(=O)[C@@H](C)c1nc(C)nn1C 86436655 572936245 /nfs/dbraw/zinc/93/62/45/572936245.db2.gz XABQIVKGUFZDND-LURJTMIESA-N 0 0 197.238 0.790 10 0 ACAERN OCCCc1nc(CO)cs1 57904420 572936246 /nfs/dbraw/zinc/93/62/46/572936246.db2.gz KOZWHXBWWAANDF-UHFFFAOYSA-N 0 0 173.237 0.560 10 0 ACAERN CCCn1ncnc1C(=O)[C@@H](C)N 308205910 572936258 /nfs/dbraw/zinc/93/62/58/572936258.db2.gz HXCWFXSYFUVJNB-ZCFIWIBFSA-N 0 0 182.227 0.218 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H](COC(C)=O)C1 238119215 572936278 /nfs/dbraw/zinc/93/62/78/572936278.db2.gz KZYKVBKYYRVRBT-VHSXEESVSA-N 0 0 199.250 0.854 10 0 ACAERN CC[C@H](OC)[C@@H](NN)c1ccc[nH]1 308206737 572936293 /nfs/dbraw/zinc/93/62/93/572936293.db2.gz INJRTNHABACQGO-IUCAKERBSA-N 0 0 183.255 0.944 10 0 ACAERN [NH3+][C@@H]1COc2cc(CC(=O)[O-])ccc21 713781185 572936303 /nfs/dbraw/zinc/93/63/03/572936303.db2.gz FQAFOCQIEWFAMG-MRVPVSSYSA-N 0 0 193.202 0.706 10 0 ACAERN CC(C)(CO)[C@](C)(CO)CCO 238124965 572936358 /nfs/dbraw/zinc/93/63/58/572936358.db2.gz YJQWATYPJLRHLU-VIFPVBQESA-N 0 0 176.256 0.386 10 0 ACAERN COC(=O)Cc1nncn1C1CC1 86436595 572936379 /nfs/dbraw/zinc/93/63/79/572936379.db2.gz ADMGIYSBXUXFBI-UHFFFAOYSA-N 0 0 181.195 0.329 10 0 ACAERN COC(=O)[C@H](C)NCCCF 88024701 572936381 /nfs/dbraw/zinc/93/63/81/572936381.db2.gz BRHUPQWCNLGHQG-LURJTMIESA-N 0 0 163.192 0.497 10 0 ACAERN CON(C)C(=O)[C@H](C)[C@@H](C)CCO 308205567 572936401 /nfs/dbraw/zinc/93/64/01/572936401.db2.gz HMOLZPUUKUREHW-JGVFFNPUSA-N 0 0 189.255 0.661 10 0 ACAERN CCn1cnnc1CC(=O)OC 86436558 572936835 /nfs/dbraw/zinc/93/68/35/572936835.db2.gz OAHPBYBAQCTPLN-UHFFFAOYSA-N 0 0 169.184 0.014 10 0 ACAERN COC(=O)Cc1nncn1CC(C)C 86436673 572936580 /nfs/dbraw/zinc/93/65/80/572936580.db2.gz QROKFEHMVNQDKY-UHFFFAOYSA-N 0 0 197.238 0.650 10 0 ACAERN NC(=O)/C=C\c1cccnc1N 211675452 572936600 /nfs/dbraw/zinc/93/66/00/572936600.db2.gz YURCLJNRBYVIQQ-ARJAWSKDSA-N 0 0 163.180 0.162 10 0 ACAERN COC(=O)Cc1nnc(C)n1C(C)C 86436441 572936606 /nfs/dbraw/zinc/93/66/06/572936606.db2.gz HFUOARUJGNDKCZ-UHFFFAOYSA-N 0 0 197.238 0.883 10 0 ACAERN CCOC(=O)C1(c2nnc(C)[nH]2)CC1 86436870 572936622 /nfs/dbraw/zinc/93/66/22/572936622.db2.gz HNQAZXKHPBRORH-UHFFFAOYSA-N 0 0 195.222 0.708 10 0 ACAERN CCOC(=O)Cc1nncn1CC 86436559 572936657 /nfs/dbraw/zinc/93/66/57/572936657.db2.gz RAXNMISPLUFSNV-UHFFFAOYSA-N 0 0 183.211 0.404 10 0 ACAERN CCOC(=O)[C@H](C)c1nncn1C 86436538 572936701 /nfs/dbraw/zinc/93/67/01/572936701.db2.gz XIFKICOTAXLEET-ZCFIWIBFSA-N 0 0 183.211 0.482 10 0 ACAERN CC1(C)OC[C@@H]([C@@H](O)CCCO)O1 308206589 572936717 /nfs/dbraw/zinc/93/67/17/572936717.db2.gz IIOBAYOZXQMMGY-YUMQZZPRSA-N 0 0 190.239 0.271 10 0 ACAERN CCOC(=O)[C@H](CC)c1nc[nH]n1 86436528 572936725 /nfs/dbraw/zinc/93/67/25/572936725.db2.gz BQEXQIHHONGCJY-ZCFIWIBFSA-N 0 0 183.211 0.861 10 0 ACAERN CC(CO)(CO)COC(C)(C)C 238111366 572936763 /nfs/dbraw/zinc/93/67/63/572936763.db2.gz DAOXKSFXNDUROJ-UHFFFAOYSA-N 0 0 176.256 0.792 10 0 ACAERN CCOC(=O)[C@@H](C)c1ncnn1CC 86436637 572936838 /nfs/dbraw/zinc/93/68/38/572936838.db2.gz HKQNXNTWPLBURU-ZETCQYMHSA-N 0 0 197.238 0.965 10 0 ACAERN CC[C@@H](C)N1C(=O)CC[C@@H](N)C1=O 57936467 572936881 /nfs/dbraw/zinc/93/68/81/572936881.db2.gz ZCSKXOOKCFXIGX-RNFRBKRXSA-N 0 0 184.239 0.261 10 0 ACAERN COC(=O)Cc1nnc(C(C)C)[nH]1 86436387 572936997 /nfs/dbraw/zinc/93/69/97/572936997.db2.gz VOTAQXRROBDDBK-UHFFFAOYSA-N 0 0 183.211 0.644 10 0 ACAERN CC(C)(CO)OC(=O)C(C)(C)CO 238116600 572937017 /nfs/dbraw/zinc/93/70/17/572937017.db2.gz ZXNJDUSDHYNWGS-UHFFFAOYSA-N 0 0 190.239 0.319 10 0 ACAERN CCOC(=O)C1(c2nc[nH]n2)CCC1 86436908 572937020 /nfs/dbraw/zinc/93/70/20/572937020.db2.gz MIYDKWICGJUJMU-UHFFFAOYSA-N 0 0 195.222 0.790 10 0 ACAERN CCOC(=O)C(C)(C)c1nc(N)n[nH]1 86436802 572937024 /nfs/dbraw/zinc/93/70/24/572937024.db2.gz MPBIJYIEPRRDBH-UHFFFAOYSA-N 0 0 198.226 0.228 10 0 ACAERN CCCn1c(C)nnc1CC(=O)OC 86436435 572937030 /nfs/dbraw/zinc/93/70/30/572937030.db2.gz IMSOCPMJXWHTIA-UHFFFAOYSA-N 0 0 197.238 0.712 10 0 ACAERN CCOC(=O)[C@H](C)c1nc(C)nn1C 86436658 572937225 /nfs/dbraw/zinc/93/72/25/572937225.db2.gz XABQIVKGUFZDND-ZCFIWIBFSA-N 0 0 197.238 0.790 10 0 ACAERN CC[C@@H](NC(=O)C(F)F)C(=O)OC 308207026 572937226 /nfs/dbraw/zinc/93/72/26/572937226.db2.gz ZPUOSZSHGTYMIP-SCSAIBSYSA-N 0 0 195.165 0.319 10 0 ACAERN CCOC(=O)[C@H](CC)c1ncnn1C 86436625 572937308 /nfs/dbraw/zinc/93/73/08/572937308.db2.gz ZJQSCQBDQOLXOI-SSDOTTSWSA-N 0 0 197.238 0.872 10 0 ACAERN CO[C@@H]1CC[C@H](N2C(=O)CN[C@@H]2C)C1 234917453 572937298 /nfs/dbraw/zinc/93/72/98/572937298.db2.gz LKSJZUBUNVGEKU-XHNCKOQMSA-N 0 0 198.266 0.332 10 0 ACAERN CCOC(=O)[C@H](CC)c1nncn1C 86436551 572937329 /nfs/dbraw/zinc/93/73/29/572937329.db2.gz WGNGXORBVYANHX-SSDOTTSWSA-N 0 0 197.238 0.872 10 0 ACAERN CCCc1nnc(CC(=O)OCC)[nH]1 86436375 572937333 /nfs/dbraw/zinc/93/73/33/572937333.db2.gz FZFUOMOYBVQEIE-UHFFFAOYSA-N 0 0 197.238 0.863 10 0 ACAERN CCOC(=O)[C@@H](CC)c1nncn1C 86436548 572937345 /nfs/dbraw/zinc/93/73/45/572937345.db2.gz WGNGXORBVYANHX-ZETCQYMHSA-N 0 0 197.238 0.872 10 0 ACAERN Cc1oc(C)c([C@@H](N)C[NH3+])c1C(=O)[O-] 713782260 572937349 /nfs/dbraw/zinc/93/73/49/572937349.db2.gz ZSMQRCLWTCHKSG-LURJTMIESA-N 0 0 198.222 0.553 10 0 ACAERN CCOC(=O)Cc1nncn1C(C)C 86436585 572937363 /nfs/dbraw/zinc/93/73/63/572937363.db2.gz KRXFHGVXZCMXEH-UHFFFAOYSA-N 0 0 197.238 0.965 10 0 ACAERN C[C@H](CCO)NC(=O)/C=C\C1CC1 308195689 572937367 /nfs/dbraw/zinc/93/73/67/572937367.db2.gz SAVPKOJOEXJZRQ-PULIVWKDSA-N 0 0 183.251 0.840 10 0 ACAERN COC(=O)CN[C@H]1CCC[C@]1(C)O 308207025 572937372 /nfs/dbraw/zinc/93/73/72/572937372.db2.gz IRCDTLBCLPBLQD-CBAPKCEASA-N 0 0 187.239 0.053 10 0 ACAERN COC(=O)Cc1nnc(C)n1C1CC1 86436465 572937383 /nfs/dbraw/zinc/93/73/83/572937383.db2.gz CEMBGMYGDXJCLU-UHFFFAOYSA-N 0 0 195.222 0.637 10 0 ACAERN CCOC(=O)[C@@H](CC)c1nc(N)n[nH]1 86436369 572937386 /nfs/dbraw/zinc/93/73/86/572937386.db2.gz LWWPNYDDGIYHRW-YFKPBYRVSA-N 0 0 198.226 0.444 10 0 ACAERN CCOC(=O)C1(c2nc[nH]n2)CC1 86436878 572937445 /nfs/dbraw/zinc/93/74/45/572937445.db2.gz ZRCDWSGZAGGXBL-UHFFFAOYSA-N 0 0 181.195 0.399 10 0 ACAERN Cc1cccc2c1CC(=O)NC2=O 57935775 572937432 /nfs/dbraw/zinc/93/74/32/572937432.db2.gz FVICFLLBMDOTHZ-UHFFFAOYSA-N 0 0 175.187 0.808 10 0 ACAERN CCC[C@H](O)[C@H](O)[C@@H](O)C(C)(C)C 308207198 572937490 /nfs/dbraw/zinc/93/74/90/572937490.db2.gz UGYLXIWZYQBXRE-XHNCKOQMSA-N 0 0 190.283 0.915 10 0 ACAERN CC(C)(CO)CC[C@@H](O)CCO 238112573 572937502 /nfs/dbraw/zinc/93/75/02/572937502.db2.gz XTAZQWYKXVUOKP-MRVPVSSYSA-N 0 0 176.256 0.528 10 0 ACAERN CCCc1nc(CC(=O)OC)n(C)n1 86436698 572937511 /nfs/dbraw/zinc/93/75/11/572937511.db2.gz PYXXSNUUXHBCQW-UHFFFAOYSA-N 0 0 197.238 0.483 10 0 ACAERN CC(C)(C)OC(=O)C=C(CO)CO 238117091 572937550 /nfs/dbraw/zinc/93/75/50/572937550.db2.gz PJAOIZNGIXNCSO-UHFFFAOYSA-N 0 0 188.223 0.239 10 0 ACAERN CCOC(=O)C(C)(C)c1ncnn1C 86436827 572937563 /nfs/dbraw/zinc/93/75/63/572937563.db2.gz HXCNXWRQEOZZPF-UHFFFAOYSA-N 0 0 197.238 0.656 10 0 ACAERN CCCn1cnnc1CC(=O)OCC 86436576 572937567 /nfs/dbraw/zinc/93/75/67/572937567.db2.gz DHVGIFPHRVYOIP-UHFFFAOYSA-N 0 0 197.238 0.794 10 0 ACAERN CCc1nc(CC(=O)OC)n(C)n1 86436688 572937609 /nfs/dbraw/zinc/93/76/09/572937609.db2.gz IHTWITHHLSPNLT-UHFFFAOYSA-N 0 0 183.211 0.093 10 0 ACAERN CCCn1cnnc1CC(=O)OC 86436574 572937636 /nfs/dbraw/zinc/93/76/36/572937636.db2.gz XNMYABYUJMOOSY-UHFFFAOYSA-N 0 0 183.211 0.404 10 0 ACAERN C[C@@H](O)[C@@H](O)CC(=O)OC(C)(C)C 308195940 572937655 /nfs/dbraw/zinc/93/76/55/572937655.db2.gz MPOQFUKOJPXECH-RQJHMYQMSA-N 0 0 190.239 0.460 10 0 ACAERN CCOC(=O)C1(c2ncnn2C)CC1 86436887 572937659 /nfs/dbraw/zinc/93/76/59/572937659.db2.gz PDWFACWFBICJKW-UHFFFAOYSA-N 0 0 195.222 0.410 10 0 ACAERN CCC[C@@H](O)CN1CCOCC1=O 86433385 572937663 /nfs/dbraw/zinc/93/76/63/572937663.db2.gz GOHPJZXPNHGYOS-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN CC(C)(CO)CC[C@H](O)CCO 238112604 572937667 /nfs/dbraw/zinc/93/76/67/572937667.db2.gz XTAZQWYKXVUOKP-QMMMGPOBSA-N 0 0 176.256 0.528 10 0 ACAERN CCCC[C@H](C)NC(=S)NN 50889573 572937684 /nfs/dbraw/zinc/93/76/84/572937684.db2.gz GXLWCIMVYJBYCC-LURJTMIESA-N 0 0 175.301 0.903 10 0 ACAERN CC[C@@H]([NH3+])C(=O)O[C@@H](C)C[NH+](C)C 308195457 572938261 /nfs/dbraw/zinc/93/82/61/572938261.db2.gz MIGGCBHUGBVFDB-JGVFFNPUSA-N 0 0 188.271 0.217 10 0 ACAERN O=C1COCCN1CCCCCO 86433346 572938262 /nfs/dbraw/zinc/93/82/62/572938262.db2.gz JKWVVFYBERVTNE-UHFFFAOYSA-N 0 0 187.239 0.008 10 0 ACAERN CCOC(=O)[C@H](CC)c1nc(N)n[nH]1 86436370 572938319 /nfs/dbraw/zinc/93/83/19/572938319.db2.gz LWWPNYDDGIYHRW-RXMQYKEDSA-N 0 0 198.226 0.444 10 0 ACAERN CCOC(=O)[C@H](C)c1nnc(C)n1C 86436456 572938442 /nfs/dbraw/zinc/93/84/42/572938442.db2.gz PWFXKKBFMNLZLU-ZCFIWIBFSA-N 0 0 197.238 0.790 10 0 ACAERN CCOC(=O)[C@@H](C)c1nnc(C)[nH]1 86436420 572938057 /nfs/dbraw/zinc/93/80/57/572938057.db2.gz GQOTWRMFIOYMON-YFKPBYRVSA-N 0 0 183.211 0.780 10 0 ACAERN CCCOC[C@H](O)c1cnn(C)n1 308196126 572938082 /nfs/dbraw/zinc/93/80/82/572938082.db2.gz RBFMNIVDQUXUPA-QMMMGPOBSA-N 0 0 185.227 0.275 10 0 ACAERN O=C([O-])COCCNc1cc[nH+]cc1 86433690 572938084 /nfs/dbraw/zinc/93/80/84/572938084.db2.gz GPSBZODVVCJOCB-UHFFFAOYSA-N 0 0 196.206 0.595 10 0 ACAERN COC(=O)Cc1nncn1C(C)C 86436584 572938096 /nfs/dbraw/zinc/93/80/96/572938096.db2.gz DSZMYPPKUUJRIX-UHFFFAOYSA-N 0 0 183.211 0.575 10 0 ACAERN CC(C)(CO)[NH2+]C(C)(C)CC(=O)[O-] 238115532 572938101 /nfs/dbraw/zinc/93/81/01/572938101.db2.gz XPMZOHZZWTTWEH-UHFFFAOYSA-N 0 0 189.255 0.600 10 0 ACAERN CCOC(=O)[C@H](C)c1nc(N)n[nH]1 86436359 572938109 /nfs/dbraw/zinc/93/81/09/572938109.db2.gz BPCTUAAGLNPALK-SCSAIBSYSA-N 0 0 184.199 0.054 10 0 ACAERN CCOC(=O)[C@@H](C)c1nc(N)n[nH]1 86436357 572938113 /nfs/dbraw/zinc/93/81/13/572938113.db2.gz BPCTUAAGLNPALK-BYPYZUCNSA-N 0 0 184.199 0.054 10 0 ACAERN CCn1ncnc1CC(=O)OC 86436631 572938137 /nfs/dbraw/zinc/93/81/37/572938137.db2.gz HFEPLUWQXSMLLH-UHFFFAOYSA-N 0 0 169.184 0.014 10 0 ACAERN CCOC[C@@](C)(O)c1ncnn1C 308196288 572938148 /nfs/dbraw/zinc/93/81/48/572938148.db2.gz MUSODAHZWPGWRX-MRVPVSSYSA-N 0 0 185.227 0.059 10 0 ACAERN CCON(C)C(=O)[C@@H]1CCCOC1 308195645 572938164 /nfs/dbraw/zinc/93/81/64/572938164.db2.gz SAASWISFMYJCPH-MRVPVSSYSA-N 0 0 187.239 0.823 10 0 ACAERN CCOC(=O)Cc1nc(C)nn1C 86436652 572938237 /nfs/dbraw/zinc/93/82/37/572938237.db2.gz VHMWPZWRLJMWJP-UHFFFAOYSA-N 0 0 183.211 0.229 10 0 ACAERN CCOC(=O)[C@H](C)c1nnc(C)[nH]1 86436422 572938296 /nfs/dbraw/zinc/93/82/96/572938296.db2.gz GQOTWRMFIOYMON-RXMQYKEDSA-N 0 0 183.211 0.780 10 0 ACAERN CC[C@@H]([NH3+])C(=O)O[C@H](C)C[NH+](C)C 308195456 572938364 /nfs/dbraw/zinc/93/83/64/572938364.db2.gz MIGGCBHUGBVFDB-HTQZYQBOSA-N 0 0 188.271 0.217 10 0 ACAERN CCOC(=O)Cc1ncnn1CC 86436633 572938371 /nfs/dbraw/zinc/93/83/71/572938371.db2.gz AJYWJCDLABEDKO-UHFFFAOYSA-N 0 0 183.211 0.404 10 0 ACAERN O=C1CCN(CCCCF)C(=O)C1 308195900 572938469 /nfs/dbraw/zinc/93/84/69/572938469.db2.gz MMZRNSKSOACGDN-UHFFFAOYSA-N 0 0 187.214 0.928 10 0 ACAERN COC(=O)Cc1nc([C@H]2C[C@@H]2C)no1 86436298 572938374 /nfs/dbraw/zinc/93/83/74/572938374.db2.gz FTBGEHJSFMXMRX-WDSKDSINSA-N 0 0 196.206 0.909 10 0 ACAERN C[C@H](O)CCCN1CCOCC1=O 86433388 572938383 /nfs/dbraw/zinc/93/83/83/572938383.db2.gz SCYVCMVEQLTEES-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN CCCc1noc(CC(=O)OC)n1 86436132 572938386 /nfs/dbraw/zinc/93/83/86/572938386.db2.gz IATGCHNSLKGKSW-UHFFFAOYSA-N 0 0 184.195 0.738 10 0 ACAERN CCC[C@H](O)[C@H](O)[C@H](O)C(C)(C)C 308207196 572938388 /nfs/dbraw/zinc/93/83/88/572938388.db2.gz UGYLXIWZYQBXRE-CIUDSAMLSA-N 0 0 190.283 0.915 10 0 ACAERN O=C(C=Cc1c[nH]cn1)NCCF 308195564 572938394 /nfs/dbraw/zinc/93/83/94/572938394.db2.gz RWXRCSIUXJMCIT-OWOJBTEDSA-N 0 0 183.186 0.509 10 0 ACAERN CCCC[C@@H](C)NC(=S)NN 50889572 572938395 /nfs/dbraw/zinc/93/83/95/572938395.db2.gz GXLWCIMVYJBYCC-ZCFIWIBFSA-N 0 0 175.301 0.903 10 0 ACAERN CCOC(=O)[C@H](C)c1nc[nH]n1 86436515 572938406 /nfs/dbraw/zinc/93/84/06/572938406.db2.gz LLOIHAPBXKTGOY-RXMQYKEDSA-N 0 0 169.184 0.471 10 0 ACAERN CC[C@H](C)N1C(=O)CC[C@@H](N)C1=O 57936471 572938407 /nfs/dbraw/zinc/93/84/07/572938407.db2.gz ZCSKXOOKCFXIGX-NKWVEPMBSA-N 0 0 184.239 0.261 10 0 ACAERN C[C@H](O)[C@@H](O)CC(=O)OC(C)(C)C 308195938 572938741 /nfs/dbraw/zinc/93/87/41/572938741.db2.gz MPOQFUKOJPXECH-BQBZGAKWSA-N 0 0 190.239 0.460 10 0 ACAERN CC(C)CC[C@@H]([NH3+])[C@@H](O)C(=O)[O-] 238114642 572938638 /nfs/dbraw/zinc/93/86/38/572938638.db2.gz SALSALVPADKXPF-RNFRBKRXSA-N 0 0 175.228 0.195 10 0 ACAERN CCc1c(N)nnn1CCCF 88027760 572938664 /nfs/dbraw/zinc/93/86/64/572938664.db2.gz TZXNILKHNGFXSN-UHFFFAOYSA-N 0 0 172.207 0.782 10 0 ACAERN CC(CC(C)C)=C(C(N)=O)C(N)=O 238127019 572938793 /nfs/dbraw/zinc/93/87/93/572938793.db2.gz HWYRYBQLLDBMRL-UHFFFAOYSA-N 0 0 184.239 0.320 10 0 ACAERN COC(OC)C(=O)c1cnccn1 86443507 572938794 /nfs/dbraw/zinc/93/87/94/572938794.db2.gz FEGHVOCPKXDOAE-UHFFFAOYSA-N 0 0 182.179 0.278 10 0 ACAERN COCCn1nccc1CCCO 308196416 572938821 /nfs/dbraw/zinc/93/88/21/572938821.db2.gz RIPKGHVLQBSOPC-UHFFFAOYSA-N 0 0 184.239 0.454 10 0 ACAERN COC(OC)C(=O)c1cncnc1 86443586 572938896 /nfs/dbraw/zinc/93/88/96/572938896.db2.gz YXDFFDWCERSOKB-UHFFFAOYSA-N 0 0 182.179 0.278 10 0 ACAERN CCC[C@H](O)[C@@H](O)[C@@H](O)C(C)(C)C 308207197 572938897 /nfs/dbraw/zinc/93/88/97/572938897.db2.gz UGYLXIWZYQBXRE-DJLDLDEBSA-N 0 0 190.283 0.915 10 0 ACAERN CCON(C)C(=O)Cc1nnco1 308196094 572938908 /nfs/dbraw/zinc/93/89/08/572938908.db2.gz SLOSAAVVIQTUEK-UHFFFAOYSA-N 0 0 185.183 0.022 10 0 ACAERN COCC(=O)N[C@H](C)[C@H](C)COC 308197347 572939994 /nfs/dbraw/zinc/93/99/94/572939994.db2.gz NKRDEFXDQUQLJT-HTQZYQBOSA-N 0 0 189.255 0.420 10 0 ACAERN CCCOC(=O)NCc1nc[nH]n1 308195243 572939028 /nfs/dbraw/zinc/93/90/28/572939028.db2.gz QODQWVCSMBSYAW-UHFFFAOYSA-N 0 0 184.199 0.441 10 0 ACAERN COC(OC)C(=O)CC1CC1 86443498 572939075 /nfs/dbraw/zinc/93/90/75/572939075.db2.gz KQBIBAOVCIVURP-UHFFFAOYSA-N 0 0 158.197 0.975 10 0 ACAERN C[C@@H](O)[C@H](O)CC(=O)OC(C)(C)C 308195939 572939090 /nfs/dbraw/zinc/93/90/90/572939090.db2.gz MPOQFUKOJPXECH-RNFRBKRXSA-N 0 0 190.239 0.460 10 0 ACAERN O=C(C=Cc1c[nH]cn1)NCCF 308195565 572939179 /nfs/dbraw/zinc/93/91/79/572939179.db2.gz RWXRCSIUXJMCIT-UPHRSURJSA-N 0 0 183.186 0.509 10 0 ACAERN CCn1ccnc1C(=O)C(OC)OC 86443505 572939184 /nfs/dbraw/zinc/93/91/84/572939184.db2.gz IPUWOTQQNLDYSB-UHFFFAOYSA-N 0 0 198.222 0.705 10 0 ACAERN COC(=O)CN[C@@H]1CCC[C@@]1(C)O 308207034 572939192 /nfs/dbraw/zinc/93/91/92/572939192.db2.gz IRCDTLBCLPBLQD-VXNVDRBHSA-N 0 0 187.239 0.053 10 0 ACAERN CC[C@@H](C)CN(CC)S(N)(=O)=O 86438110 572939254 /nfs/dbraw/zinc/93/92/54/572939254.db2.gz LTHDWOGCGDSAEQ-SSDOTTSWSA-N 0 0 194.300 0.558 10 0 ACAERN CCOC(=O)NCc1ccon1 86442590 572939279 /nfs/dbraw/zinc/93/92/79/572939279.db2.gz NUWHMVFBGHXWDS-UHFFFAOYSA-N 0 0 170.168 0.921 10 0 ACAERN COC(=O)CN[C@H]1CCC[C@@]1(C)O 308207030 572939299 /nfs/dbraw/zinc/93/92/99/572939299.db2.gz IRCDTLBCLPBLQD-IONNQARKSA-N 0 0 187.239 0.053 10 0 ACAERN COC(OC)C(=O)c1cccnc1N 86443509 572939348 /nfs/dbraw/zinc/93/93/48/572939348.db2.gz QMWGYLYLIYEZPW-UHFFFAOYSA-N 0 0 196.206 0.465 10 0 ACAERN Nc1c(F)cc2c(c1F)[C@H]([NH3+])CO2 713784132 572939478 /nfs/dbraw/zinc/93/94/78/572939478.db2.gz NOOWEOPSDCPKEH-SCSAIBSYSA-N 0 0 186.161 0.939 10 0 ACAERN CC(=O)N[C@H]1CCc2ncn(C)c2C1 76087322 572939486 /nfs/dbraw/zinc/93/94/86/572939486.db2.gz SCXNNLGGQTZEGG-QMMMGPOBSA-N 0 0 193.250 0.414 10 0 ACAERN CC[C@H](C)CN(CC)S(N)(=O)=O 86438112 572939495 /nfs/dbraw/zinc/93/94/95/572939495.db2.gz LTHDWOGCGDSAEQ-ZETCQYMHSA-N 0 0 194.300 0.558 10 0 ACAERN CC[C@H](O)[C@@H](C)Cc1cnn(C)n1 308197091 572939585 /nfs/dbraw/zinc/93/95/85/572939585.db2.gz NHKPPHATGNSLKP-CBAPKCEASA-N 0 0 183.255 0.765 10 0 ACAERN CCO[C@@H]1[C@H](O)C[C@H]1OCC1CC1 252836397 572939717 /nfs/dbraw/zinc/93/97/17/572939717.db2.gz AGELKJQKMIIECZ-OPRDCNLKSA-N 0 0 186.251 0.951 10 0 ACAERN C[C@@H](CO)Oc1ccc(C[NH3+])nc1 308197472 572939866 /nfs/dbraw/zinc/93/98/66/572939866.db2.gz SALVLPFIEQDBPH-ZETCQYMHSA-N 0 0 182.223 0.300 10 0 ACAERN CC(C)C[C@@H]([NH3+])C[C@H](O)C(=O)[O-] 238138263 572939771 /nfs/dbraw/zinc/93/97/71/572939771.db2.gz PPJCDZQNUMLOFA-RQJHMYQMSA-N 0 0 175.228 0.195 10 0 ACAERN CCC[C@H](O)[C@@H](O)c1cn(C)cn1 308197242 572939812 /nfs/dbraw/zinc/93/98/12/572939812.db2.gz RZXPKNDQLTXGBC-IUCAKERBSA-N 0 0 184.239 0.615 10 0 ACAERN COC(OC)C(=O)c1ccnn1C 86443565 572939821 /nfs/dbraw/zinc/93/98/21/572939821.db2.gz ZUFXBTSWPUQVCY-UHFFFAOYSA-N 0 0 184.195 0.222 10 0 ACAERN COC(OC)C(=O)Cc1cnn(C)c1 86443649 572939913 /nfs/dbraw/zinc/93/99/13/572939913.db2.gz NASSUUKZLKTOQJ-UHFFFAOYSA-N 0 0 198.222 0.151 10 0 ACAERN COC(OC)C(=O)C1CCOCC1 86443635 572939925 /nfs/dbraw/zinc/93/99/25/572939925.db2.gz UHHITHCMWSXBPQ-UHFFFAOYSA-N 0 0 188.223 0.601 10 0 ACAERN COc1ccc2c(c1)nc(CO)n2N 76047094 572939991 /nfs/dbraw/zinc/93/99/91/572939991.db2.gz RJZDPFOAGTWYQS-UHFFFAOYSA-N 0 0 193.206 0.251 10 0 ACAERN CCOCc1nc(CCOC)no1 308197327 572939976 /nfs/dbraw/zinc/93/99/76/572939976.db2.gz UHMOYZVUTHYGLI-UHFFFAOYSA-N 0 0 186.211 0.795 10 0 ACAERN C[C@@H](CO)Oc1ccc(CO)nc1 308196681 572939980 /nfs/dbraw/zinc/93/99/80/572939980.db2.gz RNCYVFQXOHOBJV-ZETCQYMHSA-N 0 0 183.207 0.334 10 0 ACAERN CC(C)[C@@](C[NH3+])(C[C@@H](C)O)C(=O)[O-] 232735293 572940071 /nfs/dbraw/zinc/94/00/71/572940071.db2.gz YTBFDZFVASXHMN-APPZFPTMSA-N 0 0 189.255 0.443 10 0 ACAERN CC(=O)N[C@@H]1CCc2ncn(C)c2C1 76087317 572940096 /nfs/dbraw/zinc/94/00/96/572940096.db2.gz SCXNNLGGQTZEGG-MRVPVSSYSA-N 0 0 193.250 0.414 10 0 ACAERN [NH3+][C@@H]1COc2ccc(CC(=O)[O-])cc21 713783624 572940327 /nfs/dbraw/zinc/94/03/27/572940327.db2.gz METZDLNVUMETAV-MRVPVSSYSA-N 0 0 193.202 0.706 10 0 ACAERN Nn1c(CO)nc2ccc(F)c(F)c21 76047112 572940319 /nfs/dbraw/zinc/94/03/19/572940319.db2.gz IWSWTMLIYQXFFR-UHFFFAOYSA-N 0 0 199.160 0.521 10 0 ACAERN c1nsnc1CNC[C@@H]1CCCO1 86454010 572940323 /nfs/dbraw/zinc/94/03/23/572940323.db2.gz GCFXOWWVEDSKAK-QMMMGPOBSA-N 0 0 199.279 0.807 10 0 ACAERN COC[C@H](C(C)C)n1nnnc1N 86457252 572940349 /nfs/dbraw/zinc/94/03/49/572940349.db2.gz DSPBHSDPWPBRIT-ZCFIWIBFSA-N 0 0 185.231 0.099 10 0 ACAERN CC(C)[C@@H]1NCN(CCCF)C1=O 308197227 572940411 /nfs/dbraw/zinc/94/04/11/572940411.db2.gz RZFAXNARTLQCBD-QMMMGPOBSA-N 0 0 188.246 0.760 10 0 ACAERN Nc1nnnn1CC(C1CC1)C1CC1 86457269 572940425 /nfs/dbraw/zinc/94/04/25/572940425.db2.gz RMSJDPXJTCCFIQ-UHFFFAOYSA-N 0 0 193.254 0.692 10 0 ACAERN CCC[C@@H](O)[C@@H](O)c1cn(C)cn1 308197240 572940484 /nfs/dbraw/zinc/94/04/84/572940484.db2.gz RZXPKNDQLTXGBC-BDAKNGLRSA-N 0 0 184.239 0.615 10 0 ACAERN [NH3+][C@H]1COc2ccc(CC(=O)[O-])cc21 713783628 572940548 /nfs/dbraw/zinc/94/05/48/572940548.db2.gz METZDLNVUMETAV-QMMMGPOBSA-N 0 0 193.202 0.706 10 0 ACAERN CC(C)CCC(O)(CO)CO 238137747 572940580 /nfs/dbraw/zinc/94/05/80/572940580.db2.gz BNZUBSMCKMUSHW-UHFFFAOYSA-N 0 0 162.229 0.138 10 0 ACAERN CCC[C@@H](COC)n1nnnc1N 86457205 572940609 /nfs/dbraw/zinc/94/06/09/572940609.db2.gz IIKGBZWKZDTGDV-LURJTMIESA-N 0 0 185.231 0.243 10 0 ACAERN CCC[C@H](O)[C@H](O)c1cn(C)cn1 308197241 572940643 /nfs/dbraw/zinc/94/06/43/572940643.db2.gz RZXPKNDQLTXGBC-DTWKUNHWSA-N 0 0 184.239 0.615 10 0 ACAERN CC(=O)OC/C=C(/C)CCO 238133168 572940697 /nfs/dbraw/zinc/94/06/97/572940697.db2.gz PAJRXGDXFKNWIF-DAXSKMNVSA-N 0 0 158.197 0.878 10 0 ACAERN CC(=O)[C@@H]([NH3+])CCC1=NCCS1 238139315 572940788 /nfs/dbraw/zinc/94/07/88/572940788.db2.gz XKFHIKVTSRPJRT-ZETCQYMHSA-N 0 0 186.280 0.828 10 0 ACAERN Nn1c(CO)nc2ccc(F)cc21 76047115 572940827 /nfs/dbraw/zinc/94/08/27/572940827.db2.gz IHFFDSNXXNCFAP-UHFFFAOYSA-N 0 0 181.170 0.382 10 0 ACAERN COc1nccnc1[C@H](N)C(F)F 234921086 572940879 /nfs/dbraw/zinc/94/08/79/572940879.db2.gz XFRGFDRFACCHJH-BYPYZUCNSA-N 0 0 189.165 0.750 10 0 ACAERN O=c1[n-]c(CC[C@H]2CCCC[NH2+]2)n[nH]1 50929724 572940894 /nfs/dbraw/zinc/94/08/94/572940894.db2.gz TUURYEXDPNYQDV-SSDOTTSWSA-N 0 0 196.254 0.173 10 0 ACAERN CCCc1nc(O)c(N)c(=O)[nH]1 58056635 572940908 /nfs/dbraw/zinc/94/09/08/572940908.db2.gz PPHNUPZEZHYJLS-UHFFFAOYSA-N 0 0 169.184 0.010 10 0 ACAERN CCCCOCCn1nnnc1N 86457042 572940926 /nfs/dbraw/zinc/94/09/26/572940926.db2.gz IDOCPDLILMRQHX-UHFFFAOYSA-N 0 0 185.231 0.072 10 0 ACAERN C[C@H](CO)[C@H](O)C[C@H](O)C(C)(C)C 308209104 572940928 /nfs/dbraw/zinc/94/09/28/572940928.db2.gz VMVLRNNOWYGMQD-HLTSFMKQSA-N 0 0 190.283 0.773 10 0 ACAERN CC(C)C[C@@H]([NH3+])C[C@@H]([NH3+])C(=O)[O-] 238138085 572940932 /nfs/dbraw/zinc/94/09/32/572940932.db2.gz SWNVSKMADKMRLB-RNFRBKRXSA-N 0 0 174.244 0.162 10 0 ACAERN Cc1nc(CNCc2ccon2)c[nH]1 86452713 572940943 /nfs/dbraw/zinc/94/09/43/572940943.db2.gz XRDCMLLRMXXQHU-UHFFFAOYSA-N 0 0 192.222 0.996 10 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PPJCDZQNUMLOFA-RNFRBKRXSA-N 0 0 175.228 0.195 10 0 ACAERN CC(C)C[C@@H]([NH3+])[C@](C)(O)C(=O)[O-] 238140348 572941203 /nfs/dbraw/zinc/94/12/03/572941203.db2.gz HVPRFWQDZPEGCU-SVRRBLITSA-N 0 0 175.228 0.195 10 0 ACAERN CC(C)C[NH2+][C@@H](C(=O)[O-])[C@@H](C)O 238139959 572941217 /nfs/dbraw/zinc/94/12/17/572941217.db2.gz CQUHPLDRGDFGLY-RNFRBKRXSA-N 0 0 175.228 0.066 10 0 ACAERN OC1(CNCC(F)F)CCOCC1 88034172 572941246 /nfs/dbraw/zinc/94/12/46/572941246.db2.gz ZXZMAIGCAMYLSU-UHFFFAOYSA-N 0 0 195.209 0.383 10 0 ACAERN CNC(=O)c1ccns1 145251052 572941563 /nfs/dbraw/zinc/94/15/63/572941563.db2.gz HUUINIASEMTYRD-UHFFFAOYSA-N 0 0 142.183 0.503 10 0 ACAERN C[C@H](OCC(F)(F)F)C(N)=O 58124470 572941599 /nfs/dbraw/zinc/94/15/99/572941599.db2.gz XUYDSDAIAHUXBX-VKHMYHEASA-N 0 0 171.118 0.439 10 0 ACAERN CC(C)CCCn1nnnc1N 86457134 572941612 /nfs/dbraw/zinc/94/16/12/572941612.db2.gz GQOQLMZETOPXLM-UHFFFAOYSA-N 0 0 169.232 0.692 10 0 ACAERN COc1ccoc1[C@H]([NH3+])CC(=O)[O-] 308210815 572941639 /nfs/dbraw/zinc/94/16/39/572941639.db2.gz WJMBTCHKYJJFFP-RXMQYKEDSA-N 0 0 185.179 0.763 10 0 ACAERN CCCCNC(=O)[C@H](O)[C@H](C)OC 308209981 572941687 /nfs/dbraw/zinc/94/16/87/572941687.db2.gz FZAZBQHMAGKMHB-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@H](NCc1ccon1)C(N)=O 86453742 572941689 /nfs/dbraw/zinc/94/16/89/572941689.db2.gz CIEQXVGOLFHFKF-ZETCQYMHSA-N 0 0 183.211 0.028 10 0 ACAERN CCC[C@H](COC)n1nnnc1N 86457206 572941703 /nfs/dbraw/zinc/94/17/03/572941703.db2.gz IIKGBZWKZDTGDV-ZCFIWIBFSA-N 0 0 185.231 0.243 10 0 ACAERN CC(C)C[C@@H]([NH3+])C[C@H]([NH3+])C(=O)[O-] 238138237 572941749 /nfs/dbraw/zinc/94/17/49/572941749.db2.gz SWNVSKMADKMRLB-RQJHMYQMSA-N 0 0 174.244 0.162 10 0 ACAERN CNCC(=O)OC1CCC1 50928981 572941769 /nfs/dbraw/zinc/94/17/69/572941769.db2.gz XFNLMOGKLIABJY-UHFFFAOYSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@@]1(C[C@@H]2CCCO2)NC(=O)N=C1N 689783637 572941821 /nfs/dbraw/zinc/94/18/21/572941821.db2.gz OQWINQIDBLOCAF-RCOVLWMOSA-N 0 0 197.238 0.604 10 0 ACAERN CC(=O)OCC(=O)c1ccc[nH]c1=O 238140447 572941844 /nfs/dbraw/zinc/94/18/44/572941844.db2.gz JUDIJYHOLZPALY-UHFFFAOYSA-N 0 0 195.174 0.121 10 0 ACAERN CNC(=O)c1ccc(C[NH3+])s1 58084917 572941939 /nfs/dbraw/zinc/94/19/39/572941939.db2.gz NKQZTWXDNKPBQM-UHFFFAOYSA-N 0 0 170.237 0.566 10 0 ACAERN c1nsnc1CNC[C@H]1CCCO1 86454011 572941940 /nfs/dbraw/zinc/94/19/40/572941940.db2.gz GCFXOWWVEDSKAK-MRVPVSSYSA-N 0 0 199.279 0.807 10 0 ACAERN CC(C)CCOCCn1nnnc1N 86457041 572941959 /nfs/dbraw/zinc/94/19/59/572941959.db2.gz JYNVGLARJDVCEM-UHFFFAOYSA-N 0 0 199.258 0.318 10 0 ACAERN CC[N@@H+](CC1CC1)C[C@@H](O)C(=O)[O-] 308210800 572941976 /nfs/dbraw/zinc/94/19/76/572941976.db2.gz WIBVXMOSNMWBQV-MRVPVSSYSA-N 0 0 187.239 0.164 10 0 ACAERN CCCCNC(=O)[C@@H](O)[C@@H](C)OC 308209982 572941985 /nfs/dbraw/zinc/94/19/85/572941985.db2.gz FZAZBQHMAGKMHB-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN CCOC(=O)[C@H](O)COCC1CC1 308210167 572942010 /nfs/dbraw/zinc/94/20/10/572942010.db2.gz VZBXQIQRPVCZGE-MRVPVSSYSA-N 0 0 188.223 0.337 10 0 ACAERN CC[C@@H](NCc1ccon1)C(N)=O 86453743 572942011 /nfs/dbraw/zinc/94/20/11/572942011.db2.gz CIEQXVGOLFHFKF-SSDOTTSWSA-N 0 0 183.211 0.028 10 0 ACAERN COC(C)(C)[C@@H](NN)c1ccc[nH]1 308209858 572942146 /nfs/dbraw/zinc/94/21/46/572942146.db2.gz KOIQWKSEJMUTQC-QMMMGPOBSA-N 0 0 183.255 0.944 10 0 ACAERN c1ncc(CNCc2ccon2)cn1 86452712 572942167 /nfs/dbraw/zinc/94/21/67/572942167.db2.gz DCRNDDXOWBQDTE-UHFFFAOYSA-N 0 0 190.206 0.754 10 0 ACAERN C[C@H](O)[C@H](O)/C=C\c1ccccn1 308209452 572942189 /nfs/dbraw/zinc/94/21/89/572942189.db2.gz KIWLAYKGILOGSS-WYNURIMXSA-N 0 0 179.219 0.837 10 0 ACAERN COCCNCc1cnsn1 86454021 572942241 /nfs/dbraw/zinc/94/22/41/572942241.db2.gz LIXLHNXQXXSIDI-UHFFFAOYSA-N 0 0 173.241 0.274 10 0 ACAERN COC(OC)[C@@](C)(O)c1ccc[nH]1 308210259 572942269 /nfs/dbraw/zinc/94/22/69/572942269.db2.gz WBJPTAMGRQSNDQ-VIFPVBQESA-N 0 0 185.223 0.841 10 0 ACAERN CCCCNC(=O)[C@@H](O)[C@H](C)OC 308209983 572942287 /nfs/dbraw/zinc/94/22/87/572942287.db2.gz FZAZBQHMAGKMHB-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@H](COC)N1CC(=O)CC1=O 86475822 572943219 /nfs/dbraw/zinc/94/32/19/572943219.db2.gz AIEMPIQFGVLDKU-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN Nn1c(C=O)nc2ccc(F)cc21 76080871 572942338 /nfs/dbraw/zinc/94/23/38/572942338.db2.gz OBSCJSLBPRHELV-UHFFFAOYSA-N 0 0 179.154 0.702 10 0 ACAERN CCCc1nc(COC)c(N)n1N 308210414 572942349 /nfs/dbraw/zinc/94/23/49/572942349.db2.gz KRWKSTAPXQHREC-UHFFFAOYSA-N 0 0 184.243 0.278 10 0 ACAERN CC[C@@H](COC)N1CC(=O)CC1=O 86475821 572943220 /nfs/dbraw/zinc/94/32/20/572943220.db2.gz AIEMPIQFGVLDKU-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN CC(=O)N[C@@H]1CCc2[nH]c(C)nc2C1 76089182 572942840 /nfs/dbraw/zinc/94/28/40/572942840.db2.gz MTIQYZDYUJLPBL-MRVPVSSYSA-N 0 0 193.250 0.712 10 0 ACAERN CCCO[C@@H](CCCC[NH3+])C(=O)[O-] 308210576 572942376 /nfs/dbraw/zinc/94/23/76/572942376.db2.gz KWYWGIHDEFYXDJ-QMMMGPOBSA-N 0 0 189.255 0.995 10 0 ACAERN CCOC(=O)/C=C(\C)[C@H](O)[C@@H](C)O 308210218 572942424 /nfs/dbraw/zinc/94/24/24/572942424.db2.gz VZSJKMSHABGEJK-FLHCDVKPSA-N 0 0 188.223 0.238 10 0 ACAERN CC(=O)OCC/C=C(/C)CO 238141474 572942470 /nfs/dbraw/zinc/94/24/70/572942470.db2.gz WLCHFNNGIKBGCY-DAXSKMNVSA-N 0 0 158.197 0.878 10 0 ACAERN CCCC[C@@H](O)C(=O)N1CCCO1 308210356 572942483 /nfs/dbraw/zinc/94/24/83/572942483.db2.gz GCWRAFADEMWPRW-MRVPVSSYSA-N 0 0 187.239 0.701 10 0 ACAERN CCOC(=O)/C=C\[C@H](OC)[C@H](C)O 308209045 572942498 /nfs/dbraw/zinc/94/24/98/572942498.db2.gz KBYQXIBORFQPHV-WXSHZEGDSA-N 0 0 188.223 0.502 10 0 ACAERN Nn1c(C=O)nc2cc(F)ccc21 76080872 572942500 /nfs/dbraw/zinc/94/25/00/572942500.db2.gz FJNHMUVEBFWBND-UHFFFAOYSA-N 0 0 179.154 0.702 10 0 ACAERN COC(OC)[C@](C)(O)c1ccc[nH]1 308210258 572942501 /nfs/dbraw/zinc/94/25/01/572942501.db2.gz WBJPTAMGRQSNDQ-SECBINFHSA-N 0 0 185.223 0.841 10 0 ACAERN C[C@@H](O)c1nc2cc(O)ccc2n1N 76079515 572942508 /nfs/dbraw/zinc/94/25/08/572942508.db2.gz RAJSBJUJAVEYMU-RXMQYKEDSA-N 0 0 193.206 0.509 10 0 ACAERN Nc1ccc2c(c1)nc(C=O)n2N 76080867 572942521 /nfs/dbraw/zinc/94/25/21/572942521.db2.gz LWCPNAHRYXDGKU-UHFFFAOYSA-N 0 0 176.179 0.145 10 0 ACAERN C[C@@H](O)[C@H]1CCc2ncn(C)c2C1 76087792 572942524 /nfs/dbraw/zinc/94/25/24/572942524.db2.gz CIHHOCLSHPYMSF-SFYZADRCSA-N 0 0 180.251 0.906 10 0 ACAERN CC(C)OC(=O)Cn1ccnc1C=O 51003626 572942576 /nfs/dbraw/zinc/94/25/76/572942576.db2.gz DQOBKKMLBXAPJA-UHFFFAOYSA-N 0 0 196.206 0.647 10 0 ACAERN CC(=O)N[C@H]1CCc2[nH]c(C)nc2C1 76089179 572942581 /nfs/dbraw/zinc/94/25/81/572942581.db2.gz MTIQYZDYUJLPBL-QMMMGPOBSA-N 0 0 193.250 0.712 10 0 ACAERN CCOC[C@@H](C)N1CC(=O)CC1=O 86475681 572942619 /nfs/dbraw/zinc/94/26/19/572942619.db2.gz DZNJVKPGAXXWPR-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN CCOC(=O)[C@H](F)[C@@H]1C=CC[C@@H]1O 308198379 572942620 /nfs/dbraw/zinc/94/26/20/572942620.db2.gz OFQUUIDGUHYKGK-GJMOJQLCSA-N 0 0 188.198 0.825 10 0 ACAERN CCCCN(CCO)C(=O)NOC 308209685 572942633 /nfs/dbraw/zinc/94/26/33/572942633.db2.gz FTUJCDOUJSGBON-UHFFFAOYSA-N 0 0 190.243 0.352 10 0 ACAERN OCc1ncnn1CCCCCF 308198417 572942636 /nfs/dbraw/zinc/94/26/36/572942636.db2.gz SQKHEFVMBTWFAN-UHFFFAOYSA-N 0 0 187.218 0.910 10 0 ACAERN COC(=O)[C@@H](CO)n1cccc1C 308198399 572942638 /nfs/dbraw/zinc/94/26/38/572942638.db2.gz OHIKQXANXNEHMA-MRVPVSSYSA-N 0 0 183.207 0.503 10 0 ACAERN CO[C@H]1Cc2nc(C)[nH]c2C[C@H]1OC 76089215 572943337 /nfs/dbraw/zinc/94/33/37/572943337.db2.gz HXNYOIFVQKUUQS-AOOOYVTPSA-N 0 0 196.250 0.847 10 0 ACAERN CCC[C@H](COC)N1CC(=O)CC1=O 86475824 572943339 /nfs/dbraw/zinc/94/33/39/572943339.db2.gz GWRMANYEHOQNIK-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN COCCCN1CCC(=O)CC1=O 86476009 572942762 /nfs/dbraw/zinc/94/27/62/572942762.db2.gz ABCNZQKCNYYNRT-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN CCOCCCC(=O)Nc1ncc[nH]1 88046649 572942801 /nfs/dbraw/zinc/94/28/01/572942801.db2.gz WOCFKTOVWOYLMS-UHFFFAOYSA-N 0 0 197.238 0.587 10 0 ACAERN CCOCCCN1CC(=O)CC1=O 86475451 572942890 /nfs/dbraw/zinc/94/28/90/572942890.db2.gz RRHSCVDSDYRQFU-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN NC(=O)[C@H](O)c1ccc2c(c1)CCO2 50977219 572942913 /nfs/dbraw/zinc/94/29/13/572942913.db2.gz KLONQVNTYCRKTN-SECBINFHSA-N 0 0 193.202 0.140 10 0 ACAERN Nn1c(C=O)nc2ccc(F)c(F)c21 76080869 572942934 /nfs/dbraw/zinc/94/29/34/572942934.db2.gz GFLWGHHILVQTBP-UHFFFAOYSA-N 0 0 197.144 0.841 10 0 ACAERN CCC[C@H]1C[C@@H]1C(=O)N(C)CCO 308210308 572942936 /nfs/dbraw/zinc/94/29/36/572942936.db2.gz GBGGPFWQZIFYEM-IUCAKERBSA-N 0 0 185.267 0.873 10 0 ACAERN CC[C@H](C)Nc1ncnc(N)c1N 40724129 572942939 /nfs/dbraw/zinc/94/29/39/572942939.db2.gz IQNHPZAJRAIFJN-YFKPBYRVSA-N 0 0 181.243 0.851 10 0 ACAERN COCCCCN1CC(=O)CC1=O 86475674 572942947 /nfs/dbraw/zinc/94/29/47/572942947.db2.gz ZMWCBZWYNJASCE-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN CC(C)CN(CC(N)=O)N=O 238140705 572942963 /nfs/dbraw/zinc/94/29/63/572942963.db2.gz GZEKCIQVWXJRMR-UHFFFAOYSA-N 0 0 159.189 0.111 10 0 ACAERN C[C@@H](CC[NH+](C)C)N1CC(=O)CC1=O 86475639 572942986 /nfs/dbraw/zinc/94/29/86/572942986.db2.gz FWATXWFMRXUAMA-QMMMGPOBSA-N 0 0 198.266 0.128 10 0 ACAERN CC[N@@H+](CC1CC1)C[C@H](O)C(=O)[O-] 308210801 572942992 /nfs/dbraw/zinc/94/29/92/572942992.db2.gz WIBVXMOSNMWBQV-QMMMGPOBSA-N 0 0 187.239 0.164 10 0 ACAERN COc1nccnc1[C@H](O)C(C)(C)O 234925420 572944333 /nfs/dbraw/zinc/94/43/33/572944333.db2.gz FUZHNNAATAZBGO-ZETCQYMHSA-N 0 0 198.222 0.290 10 0 ACAERN CCCO[C@H](CCCC[NH3+])C(=O)[O-] 308210575 572943024 /nfs/dbraw/zinc/94/30/24/572943024.db2.gz KWYWGIHDEFYXDJ-MRVPVSSYSA-N 0 0 189.255 0.995 10 0 ACAERN COCCCC[C@@H](O)c1nc[nH]n1 308209814 572943042 /nfs/dbraw/zinc/94/30/42/572943042.db2.gz KLQXDAOFMQGIBJ-SSDOTTSWSA-N 0 0 185.227 0.655 10 0 ACAERN CC(C)(O)C[NH2+]C1(C(=O)[O-])CCC1 88049572 572943051 /nfs/dbraw/zinc/94/30/51/572943051.db2.gz YQPGOHPMIWBTHO-UHFFFAOYSA-N 0 0 187.239 0.354 10 0 ACAERN CCOC(=O)/C=C(/C)[C@H](O)[C@H](C)O 308210225 572943053 /nfs/dbraw/zinc/94/30/53/572943053.db2.gz VZSJKMSHABGEJK-WGBRSWHNSA-N 0 0 188.223 0.238 10 0 ACAERN C[C@H](c1ccccc1)[C@@H](O)C(N)=O 50977575 572943058 /nfs/dbraw/zinc/94/30/58/572943058.db2.gz JVQOTBMYFRFAJK-VXNVDRBHSA-N 0 0 179.219 0.636 10 0 ACAERN NC(=[NH2+])c1c(F)cccc1OCCO 86477252 572943099 /nfs/dbraw/zinc/94/30/99/572943099.db2.gz SLCVTHVGYQRQSS-UHFFFAOYSA-N 0 0 198.197 0.481 10 0 ACAERN COCC[C@H](C)N1CC(=O)CC1=O 86475837 572943103 /nfs/dbraw/zinc/94/31/03/572943103.db2.gz PEDSSLQMNYARCR-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN C[C@H](CO)[C@@H](O)C[C@@H](O)C(C)(C)C 308209106 572943104 /nfs/dbraw/zinc/94/31/04/572943104.db2.gz VMVLRNNOWYGMQD-HRDYMLBCSA-N 0 0 190.283 0.773 10 0 ACAERN NC(=O)[C@]1(O)CCc2ccccc2C1 50977227 572943113 /nfs/dbraw/zinc/94/31/13/572943113.db2.gz AQDPJUZJSRNKIA-NSHDSACASA-N 0 0 191.230 0.392 10 0 ACAERN CCOC(=O)[C@H](F)[C@H]1C=CC[C@H]1O 308198380 572943120 /nfs/dbraw/zinc/94/31/20/572943120.db2.gz OFQUUIDGUHYKGK-XLPZGREQSA-N 0 0 188.198 0.825 10 0 ACAERN C[C@H](O)c1nc2cccnc2n1N 76079510 572943401 /nfs/dbraw/zinc/94/34/01/572943401.db2.gz KRPZQWYFJVCAER-YFKPBYRVSA-N 0 0 178.195 0.198 10 0 ACAERN Cc1cnn(C)c1[C@@H](O)CCCO 308209059 572943142 /nfs/dbraw/zinc/94/31/42/572943142.db2.gz KCHSFZDTJRWLHZ-QMMMGPOBSA-N 0 0 184.239 0.534 10 0 ACAERN C[C@@H](c1ccccc1)[C@@H](O)C(N)=O 50977571 572943152 /nfs/dbraw/zinc/94/31/52/572943152.db2.gz JVQOTBMYFRFAJK-IONNQARKSA-N 0 0 179.219 0.636 10 0 ACAERN CC(=O)OCC(C(C)=O)C(C)=O 238140823 572943154 /nfs/dbraw/zinc/94/31/54/572943154.db2.gz QKEARPWGRQGIAL-UHFFFAOYSA-N 0 0 172.180 0.344 10 0 ACAERN CC(=O)OCC(=O)c1cccnc1N 238140625 572943167 /nfs/dbraw/zinc/94/31/67/572943167.db2.gz SLPGXPKOOFZRHV-UHFFFAOYSA-N 0 0 194.190 0.410 10 0 ACAERN CCC[C@@H]1C[C@@H]1C(=O)N(C)CCO 308210306 572943170 /nfs/dbraw/zinc/94/31/70/572943170.db2.gz GBGGPFWQZIFYEM-BDAKNGLRSA-N 0 0 185.267 0.873 10 0 ACAERN COC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)C1 299996008 572943198 /nfs/dbraw/zinc/94/31/98/572943198.db2.gz JOQLJYUJECXUHH-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN CCC[C@@H](N)C(=O)c1ncnn1C 308212060 572943296 /nfs/dbraw/zinc/94/32/96/572943296.db2.gz LPFLYBDKWFMNAF-ZCFIWIBFSA-N 0 0 182.227 0.125 10 0 ACAERN COC[C@@H](C)CN1CC(=O)CC1=O 86475704 572943300 /nfs/dbraw/zinc/94/33/00/572943300.db2.gz RWZSDCIOJANQIK-ZETCQYMHSA-N 0 0 185.223 0.070 10 0 ACAERN CN(CCO)c1cccc(F)c1C[NH3+] 86476442 572943327 /nfs/dbraw/zinc/94/33/27/572943327.db2.gz LOTXBCYTPOSXTJ-UHFFFAOYSA-N 0 0 198.241 0.713 10 0 ACAERN COC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](C)C1 299996009 572943332 /nfs/dbraw/zinc/94/33/32/572943332.db2.gz JOQLJYUJECXUHH-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN NC(=O)[C@@]1(O)CCc2ccccc2C1 50977224 572943433 /nfs/dbraw/zinc/94/34/33/572943433.db2.gz AQDPJUZJSRNKIA-LLVKDONJSA-N 0 0 191.230 0.392 10 0 ACAERN CCOC[C@@H](C)N1CCC(=O)CC1=O 86476136 572943446 /nfs/dbraw/zinc/94/34/46/572943446.db2.gz BOSXJQFNSBYJAJ-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN CC[C@H](CCO)NC(=O)[C@@H]1CCO1 308211538 572943463 /nfs/dbraw/zinc/94/34/63/572943463.db2.gz GPKDUPLMOGSBGC-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN CCNC(=O)CN1CC(C(F)F)C1 308212507 572943493 /nfs/dbraw/zinc/94/34/93/572943493.db2.gz HCMQTLYYNNWZOC-UHFFFAOYSA-N 0 0 192.209 0.319 10 0 ACAERN CC[C@H](C)OCC(=O)N1CCCO1 308207607 572943509 /nfs/dbraw/zinc/94/35/09/572943509.db2.gz DHNGZYCDALTJAA-QMMMGPOBSA-N 0 0 187.239 0.965 10 0 ACAERN C[C@H](CC[NH+](C)C)N1CC(=O)CC1=O 86475640 572943523 /nfs/dbraw/zinc/94/35/23/572943523.db2.gz FWATXWFMRXUAMA-MRVPVSSYSA-N 0 0 198.266 0.128 10 0 ACAERN CC[C@H](C)O[C@@H]1C[C@@H](O)[C@@H](CO)O1 308212096 572943525 /nfs/dbraw/zinc/94/35/25/572943525.db2.gz LQNURLAHKYIOCZ-KDXUFGMBSA-N 0 0 190.239 0.270 10 0 ACAERN CCC[C@@H](COC)N1CC(=O)CC1=O 86475823 572943538 /nfs/dbraw/zinc/94/35/38/572943538.db2.gz GWRMANYEHOQNIK-QMMMGPOBSA-N 0 0 199.250 0.603 10 0 ACAERN Cc1cc([C@H](O)C(N)=O)cc(C)c1O 50977106 572943557 /nfs/dbraw/zinc/94/35/57/572943557.db2.gz PTHQMYQLSSHFKR-VIFPVBQESA-N 0 0 195.218 0.528 10 0 ACAERN CC[C@H](C)O[C@@H]1C[C@@H](O)[C@H](CO)O1 308212101 572943590 /nfs/dbraw/zinc/94/35/90/572943590.db2.gz LQNURLAHKYIOCZ-KZVJFYERSA-N 0 0 190.239 0.270 10 0 ACAERN CC(=O)c1nc2c(n1N)CCCC2 76121933 572943597 /nfs/dbraw/zinc/94/35/97/572943597.db2.gz ZJHILDJSNNEEQF-UHFFFAOYSA-N 0 0 179.223 0.678 10 0 ACAERN CO[C@@H](C)CN(C)C(=O)CCCO 308207493 572943655 /nfs/dbraw/zinc/94/36/55/572943655.db2.gz IWWPXGYQSQBJHF-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN C[C@@H](c1ccccc1)[C@H](O)C(N)=O 50977566 572943617 /nfs/dbraw/zinc/94/36/17/572943617.db2.gz JVQOTBMYFRFAJK-CBAPKCEASA-N 0 0 179.219 0.636 10 0 ACAERN COc1ccc2c(c1)nc(C=O)n2N 76080859 572943624 /nfs/dbraw/zinc/94/36/24/572943624.db2.gz NCQUGHULNHBFOZ-UHFFFAOYSA-N 0 0 191.190 0.571 10 0 ACAERN CN(N)CCCCCCO 222608476 572943869 /nfs/dbraw/zinc/94/38/69/572943869.db2.gz KZFWASSAVOYAQK-UHFFFAOYSA-N 0 0 146.234 0.345 10 0 ACAERN CCC[C@H](C)[C@@H](O)C(N)=O 50977621 572943896 /nfs/dbraw/zinc/94/38/96/572943896.db2.gz QCCIXHBENDZZGC-NTSWFWBYSA-N 0 0 145.202 0.269 10 0 ACAERN C[NH+](C)CCCN1CCC(=O)CC1=O 86476022 572943911 /nfs/dbraw/zinc/94/39/11/572943911.db2.gz GAGBJQKEFYQLJL-UHFFFAOYSA-N 0 0 198.266 0.130 10 0 ACAERN CSCCCN1CC(=O)CC1=O 86475794 572943918 /nfs/dbraw/zinc/94/39/18/572943918.db2.gz WZSZBDIJFWGREX-UHFFFAOYSA-N 0 0 187.264 0.541 10 0 ACAERN C[N@H+](C[C@H](O)C(=O)[O-])C1CCCC1 308211825 572943929 /nfs/dbraw/zinc/94/39/29/572943929.db2.gz WTIKEDXEDBKBFX-QMMMGPOBSA-N 0 0 187.239 0.306 10 0 ACAERN C[NH+](C)CCCCN1CC(=O)CC1=O 86475706 572943989 /nfs/dbraw/zinc/94/39/89/572943989.db2.gz ZHCHZOOYQOWTND-UHFFFAOYSA-N 0 0 198.266 0.130 10 0 ACAERN COC[C@H](C)CN1CCC(=O)CC1=O 86476155 572944062 /nfs/dbraw/zinc/94/40/62/572944062.db2.gz KJCCNJRVOUETSF-MRVPVSSYSA-N 0 0 199.250 0.460 10 0 ACAERN COCCCCN1CCC(=O)CC1=O 86476133 572944064 /nfs/dbraw/zinc/94/40/64/572944064.db2.gz JSIZKSFRIZOOHF-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CC[C@H](CCO)NC(=O)[C@H]1CCO1 308211533 572944068 /nfs/dbraw/zinc/94/40/68/572944068.db2.gz GPKDUPLMOGSBGC-HTQZYQBOSA-N 0 0 187.239 0.053 10 0 ACAERN CCCNC(=O)N(C)C[C@H](C)CO 308212469 572944108 /nfs/dbraw/zinc/94/41/08/572944108.db2.gz HBBYKUHWLQQZIH-QMMMGPOBSA-N 0 0 188.271 0.666 10 0 ACAERN C[C@H](O)c1nc2ccc(F)cc2n1N 76079536 572944120 /nfs/dbraw/zinc/94/41/20/572944120.db2.gz OZCFGQWEYRZDNM-YFKPBYRVSA-N 0 0 195.197 0.943 10 0 ACAERN CCC[C@@H](C)[C@@H](O)C(N)=O 50977617 572944123 /nfs/dbraw/zinc/94/41/23/572944123.db2.gz QCCIXHBENDZZGC-PHDIDXHHSA-N 0 0 145.202 0.269 10 0 ACAERN O=Cc1nc2cccnc2n1CCO 76080937 572944137 /nfs/dbraw/zinc/94/41/37/572944137.db2.gz ZJOQVHNNLZRZEZ-UHFFFAOYSA-N 0 0 191.190 0.236 10 0 ACAERN C[C@@H](O)c1nc2cc(F)ccc2n1N 76079539 572944224 /nfs/dbraw/zinc/94/42/24/572944224.db2.gz KKNKDEQSGGJXKR-RXMQYKEDSA-N 0 0 195.197 0.943 10 0 ACAERN C[C@H](O)c1nc2cc(N)ccc2n1N 76079528 572944255 /nfs/dbraw/zinc/94/42/55/572944255.db2.gz YHOWFBFNGJPQJP-YFKPBYRVSA-N 0 0 192.222 0.386 10 0 ACAERN O=Cc1nccn1Cc1ncon1 51003322 572944302 /nfs/dbraw/zinc/94/43/02/572944302.db2.gz SEEATYFWJCSCAK-UHFFFAOYSA-N 0 0 178.151 0.127 10 0 ACAERN CCOC[C@H](C)N1CCC(=O)CC1=O 86476137 572944336 /nfs/dbraw/zinc/94/43/36/572944336.db2.gz BOSXJQFNSBYJAJ-QMMMGPOBSA-N 0 0 199.250 0.603 10 0 ACAERN CC[C@H](COC)N1CCC(=O)CC1=O 86476244 572944422 /nfs/dbraw/zinc/94/44/22/572944422.db2.gz JZPFTTBBBFLPBQ-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN O=Cc1nccn1CCCO 51003586 572944431 /nfs/dbraw/zinc/94/44/31/572944431.db2.gz HBUQDFHRAVNFSJ-UHFFFAOYSA-N 0 0 154.169 0.078 10 0 ACAERN COCC[C@@H](C)N1CC(=O)CC1=O 86475838 572944435 /nfs/dbraw/zinc/94/44/35/572944435.db2.gz PEDSSLQMNYARCR-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN CCOCCN1CCC(=O)CC1=O 86476044 572944454 /nfs/dbraw/zinc/94/44/54/572944454.db2.gz UFHVKDMNASBEMG-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN COCCn1nnc(N)c1C(C)C 86492511 572944457 /nfs/dbraw/zinc/94/44/57/572944457.db2.gz DSVPOJAWEHOSAG-UHFFFAOYSA-N 0 0 184.243 0.630 10 0 ACAERN CC/C=C\C(=O)NCc1cc[nH]n1 308212557 572944463 /nfs/dbraw/zinc/94/44/63/572944463.db2.gz HFDYMXYJQVSPJT-ARJAWSKDSA-N 0 0 179.223 0.992 10 0 ACAERN CC/C=C\C(=O)NN1CCCC1=O 308211776 572944470 /nfs/dbraw/zinc/94/44/70/572944470.db2.gz GUPIZXRYTJHYGP-HYXAFXHYSA-N 0 0 182.223 0.606 10 0 ACAERN OCCn1c(CO)nc2c1CCCC2 76122000 572944479 /nfs/dbraw/zinc/94/44/79/572944479.db2.gz KTSUUFQJGHWLDP-UHFFFAOYSA-N 0 0 196.250 0.247 10 0 ACAERN CC[C@@H](C)Nc1ncnc(N)c1N 40724127 572944487 /nfs/dbraw/zinc/94/44/87/572944487.db2.gz IQNHPZAJRAIFJN-RXMQYKEDSA-N 0 0 181.243 0.851 10 0 ACAERN COC[C@H](C(C)C)N1CC(=O)CC1=O 86475863 572944490 /nfs/dbraw/zinc/94/44/90/572944490.db2.gz CVLSDJNORSKOJU-SECBINFHSA-N 0 0 199.250 0.459 10 0 ACAERN Cc1cc([C@@H](O)C(N)=O)cc(C)c1O 50977109 572945058 /nfs/dbraw/zinc/94/50/58/572945058.db2.gz PTHQMYQLSSHFKR-SECBINFHSA-N 0 0 195.218 0.528 10 0 ACAERN COC[C@H](C)CN1CC(=O)CC1=O 86475705 572944513 /nfs/dbraw/zinc/94/45/13/572944513.db2.gz RWZSDCIOJANQIK-SSDOTTSWSA-N 0 0 185.223 0.070 10 0 ACAERN CC(C)C[C@@H](N)c1nnc(CO)o1 238141302 572944547 /nfs/dbraw/zinc/94/45/47/572944547.db2.gz YDKZVTYQIGUFSY-ZCFIWIBFSA-N 0 0 185.227 0.608 10 0 ACAERN Nn1c(C=O)nc2cccc(F)c21 76080870 572944552 /nfs/dbraw/zinc/94/45/52/572944552.db2.gz DTTXPNYYZDHXSH-UHFFFAOYSA-N 0 0 179.154 0.702 10 0 ACAERN CCC[C@H](C)[C@H](O)C(N)=O 50977613 572944556 /nfs/dbraw/zinc/94/45/56/572944556.db2.gz QCCIXHBENDZZGC-WDSKDSINSA-N 0 0 145.202 0.269 10 0 ACAERN C[C@H](O)[C@H]1CCc2ncn(C)c2C1 76087787 572944575 /nfs/dbraw/zinc/94/45/75/572944575.db2.gz CIHHOCLSHPYMSF-YUMQZZPRSA-N 0 0 180.251 0.906 10 0 ACAERN COc1cccc([C@@](C)(O)C(N)=O)c1 50976558 572944581 /nfs/dbraw/zinc/94/45/81/572944581.db2.gz DXSNQFJCQLLFTN-SNVBAGLBSA-N 0 0 195.218 0.388 10 0 ACAERN CCn1ccnc1OC 168789510 572944585 /nfs/dbraw/zinc/94/45/85/572944585.db2.gz MSSUCYRBMCFERC-UHFFFAOYSA-N 0 0 126.159 0.912 10 0 ACAERN COC[C@@H](C)CN1CCC(=O)CC1=O 86476154 572944622 /nfs/dbraw/zinc/94/46/22/572944622.db2.gz KJCCNJRVOUETSF-QMMMGPOBSA-N 0 0 199.250 0.460 10 0 ACAERN NC(=O)[C@@H](O)c1ccc2c(c1)CCO2 50977216 572944671 /nfs/dbraw/zinc/94/46/71/572944671.db2.gz KLONQVNTYCRKTN-VIFPVBQESA-N 0 0 193.202 0.140 10 0 ACAERN C[C@@H](O)c1nc2cc(N)ccc2n1N 76079529 572944673 /nfs/dbraw/zinc/94/46/73/572944673.db2.gz YHOWFBFNGJPQJP-RXMQYKEDSA-N 0 0 192.222 0.386 10 0 ACAERN CCOCc1noc(C2(N)CCC2)n1 88049185 572944686 /nfs/dbraw/zinc/94/46/86/572944686.db2.gz WEPOCRFQZGZQRW-UHFFFAOYSA-N 0 0 197.238 0.944 10 0 ACAERN COCC[C@H](C)N1CCC(=O)CC1=O 86476257 572944690 /nfs/dbraw/zinc/94/46/90/572944690.db2.gz SKEBEYJLQZUXHA-QMMMGPOBSA-N 0 0 199.250 0.603 10 0 ACAERN CC[C@@H](CCO)NC(=O)[C@H]1CCO1 308211535 572944691 /nfs/dbraw/zinc/94/46/91/572944691.db2.gz GPKDUPLMOGSBGC-JGVFFNPUSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@H](O)c1nc2cc(F)ccc2n1N 76079538 572944714 /nfs/dbraw/zinc/94/47/14/572944714.db2.gz KKNKDEQSGGJXKR-YFKPBYRVSA-N 0 0 195.197 0.943 10 0 ACAERN CC[C@@H](CN[C@H]1CCOC1=O)OC 308211092 572944735 /nfs/dbraw/zinc/94/47/35/572944735.db2.gz GNEIEODYAWVNPF-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CCC[C@@H](C)[C@H](O)C(N)=O 50977611 572944739 /nfs/dbraw/zinc/94/47/39/572944739.db2.gz QCCIXHBENDZZGC-RITPCOANSA-N 0 0 145.202 0.269 10 0 ACAERN CC(=O)c1ccccc1C 256664184 572944743 /nfs/dbraw/zinc/94/47/43/572944743.db2.gz JOOXKAJAHXLBNC-UHFFFAOYSA-N 0 0 134.178 0.783 10 0 ACAERN COCCc1noc(C2(N)CCC2)n1 88049128 572944767 /nfs/dbraw/zinc/94/47/67/572944767.db2.gz LRIWIQRVJIHSOU-UHFFFAOYSA-N 0 0 197.238 0.596 10 0 ACAERN COCC[C@@H](C)N1CCC(=O)CC1=O 86476258 572944805 /nfs/dbraw/zinc/94/48/05/572944805.db2.gz SKEBEYJLQZUXHA-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN COc1cccc([C@](C)(O)C(N)=O)c1 50976561 572944824 /nfs/dbraw/zinc/94/48/24/572944824.db2.gz DXSNQFJCQLLFTN-JTQLQIEISA-N 0 0 195.218 0.388 10 0 ACAERN CC[C@](O)(C(N)=O)c1ccc(O)cc1 50977344 572944827 /nfs/dbraw/zinc/94/48/27/572944827.db2.gz YKRWQCBYOBJCIA-SNVBAGLBSA-N 0 0 195.218 0.475 10 0 ACAERN CC1(C)O[C@H](/C=C\CO)[C@@H](CO)O1 308211885 572944832 /nfs/dbraw/zinc/94/48/32/572944832.db2.gz WYFHHGFBAAIFEN-PYWFFMSPSA-N 0 0 188.223 0.047 10 0 ACAERN CCOCCCC(=O)NOC 88046601 572944833 /nfs/dbraw/zinc/94/48/33/572944833.db2.gz IFBVYBSFDHCAMA-UHFFFAOYSA-N 0 0 161.201 0.481 10 0 ACAERN CCOC[C@H](C)N1CC(=O)CC1=O 86475682 572944834 /nfs/dbraw/zinc/94/48/34/572944834.db2.gz DZNJVKPGAXXWPR-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN C[C@H](c1ccccc1)[C@H](O)C(N)=O 50977569 572944872 /nfs/dbraw/zinc/94/48/72/572944872.db2.gz JVQOTBMYFRFAJK-APPZFPTMSA-N 0 0 179.219 0.636 10 0 ACAERN CC[C@H](CN[C@H]1CCOC1=O)OC 308211091 572944914 /nfs/dbraw/zinc/94/49/14/572944914.db2.gz GNEIEODYAWVNPF-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H](O)[C@@H]1CCc2ncn(C)c2C1 76087779 572944925 /nfs/dbraw/zinc/94/49/25/572944925.db2.gz CIHHOCLSHPYMSF-JGVFFNPUSA-N 0 0 180.251 0.906 10 0 ACAERN CC/C=C/C(=O)NCc1cc[nH]n1 308212558 572944936 /nfs/dbraw/zinc/94/49/36/572944936.db2.gz HFDYMXYJQVSPJT-ONEGZZNKSA-N 0 0 179.223 0.992 10 0 ACAERN COC[C@@H](C)Nc1ncnc(N)c1N 40724125 572944938 /nfs/dbraw/zinc/94/49/38/572944938.db2.gz MECZAAWYALKQGI-RXMQYKEDSA-N 0 0 197.242 0.088 10 0 ACAERN Nn1c(C=O)nc2cc(O)ccc21 76080860 572944948 /nfs/dbraw/zinc/94/49/48/572944948.db2.gz UNJFTYSCWQDEDE-UHFFFAOYSA-N 0 0 177.163 0.268 10 0 ACAERN CO[C@@H]1Cc2nc(C)[nH]c2C[C@H]1OC 76089218 572944995 /nfs/dbraw/zinc/94/49/95/572944995.db2.gz HXNYOIFVQKUUQS-NXEZZACHSA-N 0 0 196.250 0.847 10 0 ACAERN CCNC(=O)C(C)(C)NC(=O)OC 308211573 572945000 /nfs/dbraw/zinc/94/50/00/572945000.db2.gz GQXHYHUELDDMGM-UHFFFAOYSA-N 0 0 188.227 0.257 10 0 ACAERN CCOCCO[C@@H]1C[C@H](O)[C@@H]2C[C@H]12 308211442 572945018 /nfs/dbraw/zinc/94/50/18/572945018.db2.gz LFKMCVPGUFKUNG-XFWSIPNHSA-N 0 0 186.251 0.809 10 0 ACAERN CC[C@@](O)(C(N)=O)c1ccc(O)cc1 50977346 572945027 /nfs/dbraw/zinc/94/50/27/572945027.db2.gz YKRWQCBYOBJCIA-JTQLQIEISA-N 0 0 195.218 0.475 10 0 ACAERN CC(C)[C@](C[NH3+])(C[C@@H](C)O)C(=O)[O-] 232746483 572945037 /nfs/dbraw/zinc/94/50/37/572945037.db2.gz YTBFDZFVASXHMN-VXNVDRBHSA-N 0 0 189.255 0.443 10 0 ACAERN CCCCOCCN1CC(=O)CC1=O 86475697 572945066 /nfs/dbraw/zinc/94/50/66/572945066.db2.gz JEULWGVAYQVWDQ-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CCCN(CC)C(=O)N[C@@H](C)CO 308211077 572945100 /nfs/dbraw/zinc/94/51/00/572945100.db2.gz GMPYPMDPUNHSCP-QMMMGPOBSA-N 0 0 188.271 0.809 10 0 ACAERN C[C@@H](O)[C@@H]1CCc2ncn(C)c2C1 76087784 572945104 /nfs/dbraw/zinc/94/51/04/572945104.db2.gz CIHHOCLSHPYMSF-HTQZYQBOSA-N 0 0 180.251 0.906 10 0 ACAERN CC[C@@H](C)OCC(=O)N1CCCO1 308207606 572945134 /nfs/dbraw/zinc/94/51/34/572945134.db2.gz DHNGZYCDALTJAA-MRVPVSSYSA-N 0 0 187.239 0.965 10 0 ACAERN Nc1[nH+]c2c(n1CC(=O)[O-])CCCC2 76095039 572945147 /nfs/dbraw/zinc/94/51/47/572945147.db2.gz VKDHFGJXWXLFLV-UHFFFAOYSA-N 0 0 195.222 0.429 10 0 ACAERN CC1(C)O[C@@H](CO)[C@@H](/C=C\CO)O1 308211886 572945228 /nfs/dbraw/zinc/94/52/28/572945228.db2.gz WYFHHGFBAAIFEN-WLFSLNMXSA-N 0 0 188.223 0.047 10 0 ACAERN CCCC(=O)OCc1nnnn1C 308211575 572945243 /nfs/dbraw/zinc/94/52/43/572945243.db2.gz GQZQXWOSBDWFFO-UHFFFAOYSA-N 0 0 184.199 0.053 10 0 ACAERN CC[C@@H](CN[C@@H]1CCOC1=O)OC 308211090 572945247 /nfs/dbraw/zinc/94/52/47/572945247.db2.gz GNEIEODYAWVNPF-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN COCCCn1nnc(N)c1C1CC1 86492998 572945264 /nfs/dbraw/zinc/94/52/64/572945264.db2.gz WXQDNGMNNSFNLE-UHFFFAOYSA-N 0 0 196.254 0.774 10 0 ACAERN CC[C@H](CN[C@@H]1CCOC1=O)OC 308211089 572945265 /nfs/dbraw/zinc/94/52/65/572945265.db2.gz GNEIEODYAWVNPF-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CC[C@H](C)O[C@@H]1C[C@H](O)[C@@H](CO)O1 308212105 572945279 /nfs/dbraw/zinc/94/52/79/572945279.db2.gz LQNURLAHKYIOCZ-MAUMQABQSA-N 0 0 190.239 0.270 10 0 ACAERN OCc1nccn1Cc1ccccn1 51003919 572945291 /nfs/dbraw/zinc/94/52/91/572945291.db2.gz YXJDBZACXJFSSP-UHFFFAOYSA-N 0 0 189.218 0.819 10 0 ACAERN CCOCCn1nnc(N)c1C1CC1 86492978 572945294 /nfs/dbraw/zinc/94/52/94/572945294.db2.gz LEXVSSVSPBWTBN-UHFFFAOYSA-N 0 0 196.254 0.774 10 0 ACAERN COCCn1nnc(N)c1C(C)(C)C 86492829 572945313 /nfs/dbraw/zinc/94/53/13/572945313.db2.gz QPCKPSWZKOPDKG-UHFFFAOYSA-N 0 0 198.270 0.804 10 0 ACAERN CCCc1c(N)nnn1CCOCC 86492673 572945356 /nfs/dbraw/zinc/94/53/56/572945356.db2.gz DYBBPPOLPQVDOA-UHFFFAOYSA-N 0 0 198.270 0.849 10 0 ACAERN CO[C@H](C)CN(C)C(=O)CCCO 308207491 572945366 /nfs/dbraw/zinc/94/53/66/572945366.db2.gz IWWPXGYQSQBJHF-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN OC[C@@H](O)CCSc1ccccn1 308207643 572945370 /nfs/dbraw/zinc/94/53/70/572945370.db2.gz UPBXAEYHJYVTGO-QMMMGPOBSA-N 0 0 199.275 0.917 10 0 ACAERN CCOC(CNC(=O)CC)OCC 86493447 572945371 /nfs/dbraw/zinc/94/53/71/572945371.db2.gz WFAXFPVKWPNJIY-UHFFFAOYSA-N 0 0 189.255 0.912 10 0 ACAERN CC(=O)C[C@H](C)Cc1cnn(C)n1 308211325 572945373 /nfs/dbraw/zinc/94/53/73/572945373.db2.gz WNPPCOWRTRWHNU-ZETCQYMHSA-N 0 0 181.239 0.973 10 0 ACAERN COC[C@@H](C)n1nnc(N)c1C1CC1 86492947 572945374 /nfs/dbraw/zinc/94/53/74/572945374.db2.gz YHSLUJBDZNJWKY-ZCFIWIBFSA-N 0 0 196.254 0.945 10 0 ACAERN CC[C@]1(C)NC[C@H](C)OC1=O 58425250 572951141 /nfs/dbraw/zinc/95/11/41/572951141.db2.gz RSLIWYWNRQEYJW-XPUUQOCRSA-N 0 0 157.213 0.690 10 0 ACAERN CCCc1c(N)nnn1CCOC 86492698 572945403 /nfs/dbraw/zinc/94/54/03/572945403.db2.gz RXJKITJRHGRYAT-UHFFFAOYSA-N 0 0 184.243 0.459 10 0 ACAERN CCCc1c(N)nnn1CCCOC 86492694 572945404 /nfs/dbraw/zinc/94/54/04/572945404.db2.gz IYJGPODKLMBYIA-UHFFFAOYSA-N 0 0 198.270 0.849 10 0 ACAERN COC[C@H](C)n1nnc(N)c1C1CC1 86492945 572945409 /nfs/dbraw/zinc/94/54/09/572945409.db2.gz YHSLUJBDZNJWKY-LURJTMIESA-N 0 0 196.254 0.945 10 0 ACAERN C/C=C/Cn1ccnc1CO 51003929 572945421 /nfs/dbraw/zinc/94/54/21/572945421.db2.gz OPBADNVZPJIVNA-NSCUHMNNSA-N 0 0 152.197 0.952 10 0 ACAERN CCOC(CNC(=O)OC)OCC 86493537 572945425 /nfs/dbraw/zinc/94/54/25/572945425.db2.gz FSIBUGBNIYWDHC-UHFFFAOYSA-N 0 0 191.227 0.742 10 0 ACAERN CCOCC[NH2+]C1(C(=O)[O-])CCC1 88049743 572945426 /nfs/dbraw/zinc/94/54/26/572945426.db2.gz HBMQGVBFKMGMHM-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN OCc1nccn1Cc1ccncc1 51003807 572945444 /nfs/dbraw/zinc/94/54/44/572945444.db2.gz BSRZGUHENVCRKP-UHFFFAOYSA-N 0 0 189.218 0.819 10 0 ACAERN Cn1cc(Cn2ccnc2CO)cn1 51003759 572945450 /nfs/dbraw/zinc/94/54/50/572945450.db2.gz ZZOAMKRVOXNWLB-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN OCc1nccn1Cc1cccnc1 51003922 572945479 /nfs/dbraw/zinc/94/54/79/572945479.db2.gz WJKYKBRWVSLCLB-UHFFFAOYSA-N 0 0 189.218 0.819 10 0 ACAERN COCCn1nnc(N)c1C1CC1 86493001 572945525 /nfs/dbraw/zinc/94/55/25/572945525.db2.gz BTEACVIXGCZSMX-UHFFFAOYSA-N 0 0 182.227 0.384 10 0 ACAERN CC(=O)OC[C@@H](O)CC(C)C 238141531 572945547 /nfs/dbraw/zinc/94/55/47/572945547.db2.gz KQSLEYUEFALYNG-QMMMGPOBSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@H](O)[C@@H](C)[NH2+]C1(C(=O)[O-])CCC1 88049597 572945670 /nfs/dbraw/zinc/94/56/70/572945670.db2.gz QLABJCSEQGUNNJ-RQJHMYQMSA-N 0 0 187.239 0.353 10 0 ACAERN CC(C)C[C@H](O)C[C@@H](O)CO 238141703 572945865 /nfs/dbraw/zinc/94/58/65/572945865.db2.gz MOYWHUYPJDRLFQ-JGVFFNPUSA-N 0 0 162.229 0.137 10 0 ACAERN COC(=O)N1CCC[C@@H]1C[C@@H](C)O 86497384 572945922 /nfs/dbraw/zinc/94/59/22/572945922.db2.gz AVIXZJSCEWAPPF-HTQZYQBOSA-N 0 0 187.239 0.988 10 0 ACAERN COC[C@H](C)[NH2+]C1(C(=O)[O-])CCC1 88049783 572945898 /nfs/dbraw/zinc/94/58/98/572945898.db2.gz KYUKHJMOIHYNSB-ZETCQYMHSA-N 0 0 187.239 0.618 10 0 ACAERN CC(=O)C[C@H]1CCC[N@H+]1[C@@H](C)C(=O)[O-] 86497377 572945964 /nfs/dbraw/zinc/94/59/64/572945964.db2.gz QEJZIHDCCUNKFT-DTWKUNHWSA-N 0 0 199.250 0.903 10 0 ACAERN C[C@H]([NH2+]C1(C(=O)[O-])CCC1)[C@@H](C)O 88049594 572946031 /nfs/dbraw/zinc/94/60/31/572946031.db2.gz QLABJCSEQGUNNJ-NKWVEPMBSA-N 0 0 187.239 0.353 10 0 ACAERN O=C([O-])C1([NH2+]C[C@@H]2CCOC2)CCC1 88049679 572946133 /nfs/dbraw/zinc/94/61/33/572946133.db2.gz KLTWCOXEAOUGKW-QMMMGPOBSA-N 0 0 199.250 0.620 10 0 ACAERN CC[C@H](O)C[NH2+]C1(C(=O)[O-])CCC1 88049739 572946117 /nfs/dbraw/zinc/94/61/17/572946117.db2.gz YCCKNLGXJWVVHN-ZETCQYMHSA-N 0 0 187.239 0.354 10 0 ACAERN CCNC(=O)NC[C@@](C)(CC)CO 308208407 572946119 /nfs/dbraw/zinc/94/61/19/572946119.db2.gz DTDSXDHKVWVTRV-SECBINFHSA-N 0 0 188.271 0.714 10 0 ACAERN CONC(=O)CC1(C[NH3+])CCC1 88051358 572946495 /nfs/dbraw/zinc/94/64/95/572946495.db2.gz CBUWCIVDRLHTOW-UHFFFAOYSA-N 0 0 172.228 0.183 10 0 ACAERN CC(C)OC[C@@H](O)c1cn[nH]c1 379314004 572946518 /nfs/dbraw/zinc/94/65/18/572946518.db2.gz KPTSNKOUUOFYAT-MRVPVSSYSA-N 0 0 170.212 0.868 10 0 ACAERN COC(=O)N1CCC[C@@H]1C[C@H](C)O 86497382 572946612 /nfs/dbraw/zinc/94/66/12/572946612.db2.gz AVIXZJSCEWAPPF-JGVFFNPUSA-N 0 0 187.239 0.988 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1[C@H](O)C[NH3+] 76167034 572946681 /nfs/dbraw/zinc/94/66/81/572946681.db2.gz WRYNCDPTVNNSEU-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN [NH3+]C[C@H](O)c1cc(C(=O)[O-])ccc1F 76166485 572946817 /nfs/dbraw/zinc/94/68/17/572946817.db2.gz IYXVELVQBALWGP-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN CC[C@H](O)C(=O)N(C)CCC(C)=O 308208920 572946847 /nfs/dbraw/zinc/94/68/47/572946847.db2.gz FHKBUVBTAKVQAP-QMMMGPOBSA-N 0 0 187.239 0.195 10 0 ACAERN CC/C=C/C(=O)NC[C@@H](O)COC 308208882 572946854 /nfs/dbraw/zinc/94/68/54/572946854.db2.gz FEOGFLKEIVMQKS-WTSVBCDHSA-N 0 0 187.239 0.076 10 0 ACAERN COc1cncc([C@@H](O)C(C)(C)O)c1 234927418 572947162 /nfs/dbraw/zinc/94/71/62/572947162.db2.gz AJBJHBZXYOZBAH-SECBINFHSA-N 0 0 197.234 0.895 10 0 ACAERN CC/C=C/C(=O)NC1(C(N)=O)CC1 308212767 572946960 /nfs/dbraw/zinc/94/69/60/572946960.db2.gz HJOGTUMIJDGGPL-ONEGZZNKSA-N 0 0 182.223 0.087 10 0 ACAERN CC/C=C\C(=O)NC1(C(N)=O)CC1 308212765 572946971 /nfs/dbraw/zinc/94/69/71/572946971.db2.gz HJOGTUMIJDGGPL-ARJAWSKDSA-N 0 0 182.223 0.087 10 0 ACAERN CC[N@H+](C)CC(=O)NCC(F)(F)F 308208816 572946974 /nfs/dbraw/zinc/94/69/74/572946974.db2.gz FCIPXLSZKVMQAI-UHFFFAOYSA-N 0 0 198.188 0.617 10 0 ACAERN CCCc1nn(C[C@@H](C)O)c(=O)o1 308208827 572947029 /nfs/dbraw/zinc/94/70/29/572947029.db2.gz FCSJKRJNBCYOLO-ZCFIWIBFSA-N 0 0 186.211 0.170 10 0 ACAERN CCCOC[C@@H](NC)c1nc[nH]n1 86525881 572947030 /nfs/dbraw/zinc/94/70/30/572947030.db2.gz GQSGCXUWIFJEPS-SSDOTTSWSA-N 0 0 184.243 0.492 10 0 ACAERN [NH3+]C[C@H](O)Cc1ccc(C(=O)[O-])cc1 76165738 572947063 /nfs/dbraw/zinc/94/70/63/572947063.db2.gz MEFRMVRTZIQYER-SECBINFHSA-N 0 0 195.218 0.247 10 0 ACAERN CCOC(=O)/C=C/C[C@H](CO)OC 308208942 572947077 /nfs/dbraw/zinc/94/70/77/572947077.db2.gz JYRJLZSJKAWNDR-YZCDNWJKSA-N 0 0 188.223 0.503 10 0 ACAERN CCCS(=O)(=O)CCC(N)=S 58259974 572947082 /nfs/dbraw/zinc/94/70/82/572947082.db2.gz FXONBJYUJDCJFC-UHFFFAOYSA-N 0 0 195.309 0.487 10 0 ACAERN CC(C)OC[C@H](O)c1cn[nH]c1 379314005 572947096 /nfs/dbraw/zinc/94/70/96/572947096.db2.gz KPTSNKOUUOFYAT-QMMMGPOBSA-N 0 0 170.212 0.868 10 0 ACAERN CCCc1nn(C[C@H](C)O)c(=O)o1 308208826 572947137 /nfs/dbraw/zinc/94/71/37/572947137.db2.gz FCSJKRJNBCYOLO-LURJTMIESA-N 0 0 186.211 0.170 10 0 ACAERN C[C@@H]1C[C@H](N2CCCNC2=O)CCO1 235422026 572947147 /nfs/dbraw/zinc/94/71/47/572947147.db2.gz BCCLZEJXVGEDCS-RKDXNWHRSA-N 0 0 198.266 0.969 10 0 ACAERN CCOC(=O)C[C@H](O)[C@H](CC)OC 308208681 572947202 /nfs/dbraw/zinc/94/72/02/572947202.db2.gz JVLMGUQYGZVUPZ-YUMQZZPRSA-N 0 0 190.239 0.726 10 0 ACAERN [NH3+]C[C@@H](O)Cc1cccc(C(=O)[O-])c1 76165739 572947206 /nfs/dbraw/zinc/94/72/06/572947206.db2.gz KBZNCVQSWKGQSN-VIFPVBQESA-N 0 0 195.218 0.247 10 0 ACAERN CCOC(=O)[C@@H](O)Cc1c[nH]nc1C 76164884 572947218 /nfs/dbraw/zinc/94/72/18/572947218.db2.gz ACYMWABBGYZYJM-QMMMGPOBSA-N 0 0 198.222 0.185 10 0 ACAERN C[C@@H]1C[C@H](Nc2nnc(N)o2)CCO1 235423849 572947230 /nfs/dbraw/zinc/94/72/30/572947230.db2.gz SHQBVAHTIBLXAZ-PHDIDXHHSA-N 0 0 198.226 0.631 10 0 ACAERN CCNC(=O)NC[C@](C)(CC)CO 308208408 572947238 /nfs/dbraw/zinc/94/72/38/572947238.db2.gz DTDSXDHKVWVTRV-VIFPVBQESA-N 0 0 188.271 0.714 10 0 ACAERN [NH3+]C[C@@H](Cc1ncccc1F)C(=O)[O-] 76137432 572947244 /nfs/dbraw/zinc/94/72/44/572947244.db2.gz VWTIFEMMBWMQTF-ZCFIWIBFSA-N 0 0 198.197 0.423 10 0 ACAERN CCc1nccn1CC[C@H](O)CO 308208334 572947255 /nfs/dbraw/zinc/94/72/55/572947255.db2.gz VCDXEJCQUHCYBA-QMMMGPOBSA-N 0 0 184.239 0.189 10 0 ACAERN COC(=O)/C(C)=C\[C@@H](CCO)OC 214045456 572947298 /nfs/dbraw/zinc/94/72/98/572947298.db2.gz OUUHEPIOQCQTSK-NFXKFNAJSA-N 0 0 188.223 0.503 10 0 ACAERN CCOC[C@@H](NC)c1nc[nH]n1 86525879 572947303 /nfs/dbraw/zinc/94/73/03/572947303.db2.gz VYKROIVGVQYUIM-ZCFIWIBFSA-N 0 0 170.216 0.102 10 0 ACAERN C[C@]1(C[C@H]2CCOC2)NC(=O)N=C1N 689784453 572947820 /nfs/dbraw/zinc/94/78/20/572947820.db2.gz QLBURUWFEINHEG-HZGVNTEJSA-N 0 0 197.238 0.462 10 0 ACAERN CCOC(=O)[C@H](O)Cc1c[nH]nc1C 76164883 572947861 /nfs/dbraw/zinc/94/78/61/572947861.db2.gz ACYMWABBGYZYJM-MRVPVSSYSA-N 0 0 198.222 0.185 10 0 ACAERN COC(=O)CCCNCc1ccon1 88053596 572947376 /nfs/dbraw/zinc/94/73/76/572947376.db2.gz JNAMIHZXTJEDCC-UHFFFAOYSA-N 0 0 198.222 0.717 10 0 ACAERN CCCN[C@H](COCC)c1nc[nH]n1 86525895 572947393 /nfs/dbraw/zinc/94/73/93/572947393.db2.gz WPEBOOWFCXIMOW-MRVPVSSYSA-N 0 0 198.270 0.882 10 0 ACAERN CC(C)OC(=O)CNCc1ccon1 88053411 572947633 /nfs/dbraw/zinc/94/76/33/572947633.db2.gz KTEKNZMZTICSJV-UHFFFAOYSA-N 0 0 198.222 0.716 10 0 ACAERN CC(C)(C[NH2+]Cc1ccon1)C(=O)[O-] 88053841 572947419 /nfs/dbraw/zinc/94/74/19/572947419.db2.gz FFXXJSGHWREZNC-UHFFFAOYSA-N 0 0 198.222 0.875 10 0 ACAERN Cc1noc(N[C@H](C)CCO)n1 235426496 572947428 /nfs/dbraw/zinc/94/74/28/572947428.db2.gz PLNGMQURWIGTBQ-RXMQYKEDSA-N 0 0 171.200 0.561 10 0 ACAERN CN[C@H](COC(C)C)c1nc[nH]n1 86525877 572947634 /nfs/dbraw/zinc/94/76/34/572947634.db2.gz IBGWAUSLBAXMNM-SSDOTTSWSA-N 0 0 184.243 0.490 10 0 ACAERN CCCN[C@H](COC)c1nc[nH]n1 86525891 572947432 /nfs/dbraw/zinc/94/74/32/572947432.db2.gz ALBASRHSHHQGDA-SSDOTTSWSA-N 0 0 184.243 0.492 10 0 ACAERN C[C@@H]1C[C@H](N2CCC(=O)C2=O)CCO1 235420982 572947461 /nfs/dbraw/zinc/94/74/61/572947461.db2.gz GICCIZQSVJXJHW-HTQZYQBOSA-N 0 0 197.234 0.355 10 0 ACAERN CCN(CC)C(=O)C(=O)C(F)(F)F 308208934 572947465 /nfs/dbraw/zinc/94/74/65/572947465.db2.gz FHSXSLBBOLZIOS-UHFFFAOYSA-N 0 0 197.156 0.986 10 0 ACAERN C[C@@H]1C[C@H](N2CC(=O)NC2=O)CCO1 235420534 572947470 /nfs/dbraw/zinc/94/74/70/572947470.db2.gz NPCSORJXJSROLY-RNFRBKRXSA-N 0 0 198.222 0.106 10 0 ACAERN CCCOC[C@@H](N)c1nc[nH]n1 86525873 572947550 /nfs/dbraw/zinc/94/75/50/572947550.db2.gz UNKBDSAAMDVPTH-ZCFIWIBFSA-N 0 0 170.216 0.231 10 0 ACAERN [NH3+]C[C@@H](O)c1ccc(F)c(C(=O)[O-])c1 76166482 572947561 /nfs/dbraw/zinc/94/75/61/572947561.db2.gz XZRGBBLXHYCJLL-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccnn1C1CC1 76135851 572947637 /nfs/dbraw/zinc/94/76/37/572947637.db2.gz DWSTZLCJSOYOAW-SSDOTTSWSA-N 0 0 181.195 0.302 10 0 ACAERN CCCOC[C@H](NC)c1nc[nH]n1 86525880 572947642 /nfs/dbraw/zinc/94/76/42/572947642.db2.gz GQSGCXUWIFJEPS-ZETCQYMHSA-N 0 0 184.243 0.492 10 0 ACAERN COc1cnn(C)c1[C@H](N)C(F)F 234926295 572947681 /nfs/dbraw/zinc/94/76/81/572947681.db2.gz AUYPKLUKYNXQEY-YFKPBYRVSA-N 0 0 191.181 0.694 10 0 ACAERN Cc1cnnc(N[C@H](C)CCO)c1 235425155 572947740 /nfs/dbraw/zinc/94/77/40/572947740.db2.gz IZBLTVYBGHCLPJ-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN CCN[C@H](COC(C)C)c1nc[nH]n1 86525885 572947756 /nfs/dbraw/zinc/94/77/56/572947756.db2.gz WYXVGAGMIAUUAY-MRVPVSSYSA-N 0 0 198.270 0.880 10 0 ACAERN CCN[C@H](COCC)c1nc[nH]n1 86525887 572947811 /nfs/dbraw/zinc/94/78/11/572947811.db2.gz UDQFITKMZHDXGS-SSDOTTSWSA-N 0 0 184.243 0.492 10 0 ACAERN CCCN[C@@H](COCC)c1nc[nH]n1 86525894 572947840 /nfs/dbraw/zinc/94/78/40/572947840.db2.gz WPEBOOWFCXIMOW-QMMMGPOBSA-N 0 0 198.270 0.882 10 0 ACAERN CC(=O)c1ccc(N(CO)CO)cc1 238142735 572947841 /nfs/dbraw/zinc/94/78/41/572947841.db2.gz DZKANJOJHHWABZ-UHFFFAOYSA-N 0 0 195.218 0.595 10 0 ACAERN CC(C)[C@@H](C)C[NH2+]C[C@H](O)C(=O)[O-] 308214635 572948182 /nfs/dbraw/zinc/94/81/82/572948182.db2.gz YRWZHALETXATTH-YUMQZZPRSA-N 0 0 189.255 0.314 10 0 ACAERN CCCOC[C@H](NCC)c1nc[nH]n1 86525888 572948183 /nfs/dbraw/zinc/94/81/83/572948183.db2.gz PFLFOCOVZOQMQH-QMMMGPOBSA-N 0 0 198.270 0.882 10 0 ACAERN [NH3+]C[C@@H](O)c1cc(C(=O)[O-])ccc1F 76166484 572948051 /nfs/dbraw/zinc/94/80/51/572948051.db2.gz IYXVELVQBALWGP-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN CCC[NH2+]Cc1cc(=O)c(O)co1 308213123 572948054 /nfs/dbraw/zinc/94/80/54/572948054.db2.gz HLTAWQKHKGYEEY-UHFFFAOYSA-N 0 0 183.207 0.845 10 0 ACAERN c1cc(CNC[C@H]2CCOCO2)no1 88053517 572948501 /nfs/dbraw/zinc/94/85/01/572948501.db2.gz IANMDVQIYGQZTL-SECBINFHSA-N 0 0 198.222 0.527 10 0 ACAERN CON[C@@H]1CCC[C@@H](C(=O)OC)C1 308215201 572948092 /nfs/dbraw/zinc/94/80/92/572948092.db2.gz ZGAVWDQGLOIYLB-HTQZYQBOSA-N 0 0 187.239 0.869 10 0 ACAERN CC[C@@H](F)COC(=O)CNC(C)=O 308214134 572948099 /nfs/dbraw/zinc/94/80/99/572948099.db2.gz ICHBIEMZONVQIU-SSDOTTSWSA-N 0 0 191.202 0.414 10 0 ACAERN CCO[C@@H](C)[C@@H](NN)C1=COCC1 308214644 572948109 /nfs/dbraw/zinc/94/81/09/572948109.db2.gz YSHWGUIKDLYITR-IONNQARKSA-N 0 0 186.255 0.548 10 0 ACAERN CC(C)n1nccc1[C@@H]([NH3+])C(=O)[O-] 76135853 572948144 /nfs/dbraw/zinc/94/81/44/572948144.db2.gz QQLFOJLWUCGXGM-SSDOTTSWSA-N 0 0 183.211 0.548 10 0 ACAERN c1cc([C@H]2COCCN2)n(C2CC2)n1 76137096 572948160 /nfs/dbraw/zinc/94/81/60/572948160.db2.gz CIXMSTRQWHQCDW-SECBINFHSA-N 0 0 193.250 0.879 10 0 ACAERN CCN[C@@H](COCC)c1nc[nH]n1 86525886 572948161 /nfs/dbraw/zinc/94/81/61/572948161.db2.gz UDQFITKMZHDXGS-ZETCQYMHSA-N 0 0 184.243 0.492 10 0 ACAERN COC(=O)[C@@H](C)CNCc1ccon1 88053814 572948178 /nfs/dbraw/zinc/94/81/78/572948178.db2.gz WUOWYBATYVMRLJ-ZETCQYMHSA-N 0 0 198.222 0.573 10 0 ACAERN CCNC(=O)CCNCc1ccon1 88053534 572948216 /nfs/dbraw/zinc/94/82/16/572948216.db2.gz OBGXZSPGDKVXQM-UHFFFAOYSA-N 0 0 197.238 0.290 10 0 ACAERN CC[C@H](NC(=O)OC)c1nc[nH]n1 308215339 572948227 /nfs/dbraw/zinc/94/82/27/572948227.db2.gz JBPRTHDOCPVIPW-YFKPBYRVSA-N 0 0 184.199 0.612 10 0 ACAERN COC(=O)CCNCc1ccon1 88053499 572948248 /nfs/dbraw/zinc/94/82/48/572948248.db2.gz SMKGWERDBUBGTQ-UHFFFAOYSA-N 0 0 184.195 0.327 10 0 ACAERN C=Cn1ccnc1[C@H]1COCCN1 76136846 572948254 /nfs/dbraw/zinc/94/82/54/572948254.db2.gz MSSWYXASNAJVSD-MRVPVSSYSA-N 0 0 179.223 0.645 10 0 ACAERN CC(C)n1nccc1[C@H]([NH3+])C(=O)[O-] 76135852 572948275 /nfs/dbraw/zinc/94/82/75/572948275.db2.gz QQLFOJLWUCGXGM-ZETCQYMHSA-N 0 0 183.211 0.548 10 0 ACAERN CC(C)OC[C@@H](N)c1nc[nH]n1 86525869 572948328 /nfs/dbraw/zinc/94/83/28/572948328.db2.gz PIJOBMKJJSYNAO-ZCFIWIBFSA-N 0 0 170.216 0.230 10 0 ACAERN CCN[C@@H](COC(C)C)c1nc[nH]n1 86525884 572948381 /nfs/dbraw/zinc/94/83/81/572948381.db2.gz WYXVGAGMIAUUAY-QMMMGPOBSA-N 0 0 198.270 0.880 10 0 ACAERN CCC[C@H]1C[C@@H]1NC(=O)C1COC1 308213815 572948390 /nfs/dbraw/zinc/94/83/90/572948390.db2.gz HVSQTTJFFUHMSG-CBAPKCEASA-N 0 0 183.251 0.938 10 0 ACAERN Nc1ccc2nc([C@H](N)CO)oc2c1 76136477 572948444 /nfs/dbraw/zinc/94/84/44/572948444.db2.gz FUHAXYLNRPQSDF-ZCFIWIBFSA-N 0 0 193.206 0.402 10 0 ACAERN CC(C)S(=O)(=O)CCC(N)=S 58259997 572948448 /nfs/dbraw/zinc/94/84/48/572948448.db2.gz TWNUMJXQLHQNOR-UHFFFAOYSA-N 0 0 195.309 0.486 10 0 ACAERN CCCN[C@@H](COC)c1nc[nH]n1 86525890 572948460 /nfs/dbraw/zinc/94/84/60/572948460.db2.gz ALBASRHSHHQGDA-ZETCQYMHSA-N 0 0 184.243 0.492 10 0 ACAERN CCCN(C)C(=O)[C@H](O)[C@@H](C)OC 308214928 572948464 /nfs/dbraw/zinc/94/84/64/572948464.db2.gz IPIHXCICSAWTTC-HTQZYQBOSA-N 0 0 189.255 0.251 10 0 ACAERN CCCC(=O)OCCc1cn[nH]n1 308214118 572948799 /nfs/dbraw/zinc/94/87/99/572948799.db2.gz IAXKQTAYPVTDNG-UHFFFAOYSA-N 0 0 183.211 0.691 10 0 ACAERN CCCNC(=O)N(CC)C[C@H](C)O 308215106 572948754 /nfs/dbraw/zinc/94/87/54/572948754.db2.gz IVIDFPWKJGVNMC-QMMMGPOBSA-N 0 0 188.271 0.809 10 0 ACAERN CC(=O)CC(=O)NCc1ccon1 88053195 572948821 /nfs/dbraw/zinc/94/88/21/572948821.db2.gz JGIPDODFVUIYJT-UHFFFAOYSA-N 0 0 182.179 0.270 10 0 ACAERN Nc1ccc2oc([C@H](N)CO)nc2c1 76136483 572948829 /nfs/dbraw/zinc/94/88/29/572948829.db2.gz LEFCFIYEBKVIRU-ZCFIWIBFSA-N 0 0 193.206 0.402 10 0 ACAERN CCO[C@H](C)[C@@H](NN)C1=COCC1 308214645 572948857 /nfs/dbraw/zinc/94/88/57/572948857.db2.gz YSHWGUIKDLYITR-VXNVDRBHSA-N 0 0 186.255 0.548 10 0 ACAERN CON(C)C(=O)C[C@H](O)CC(C)C 308214080 572948913 /nfs/dbraw/zinc/94/89/13/572948913.db2.gz YKWRXTAKYKHNLP-MRVPVSSYSA-N 0 0 189.255 0.803 10 0 ACAERN Cc1ccc(C(=O)[O-])cc1[C@@H](O)C[NH3+] 76167035 572948929 /nfs/dbraw/zinc/94/89/29/572948929.db2.gz WRYNCDPTVNNSEU-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN CCN[C@@H](COC)c1nc[nH]n1 86525882 572948941 /nfs/dbraw/zinc/94/89/41/572948941.db2.gz YWFAXMVPYGIKDU-LURJTMIESA-N 0 0 170.216 0.102 10 0 ACAERN COc1cncc([C@@H](O)[C@@H](C)O)c1 234927610 572948958 /nfs/dbraw/zinc/94/89/58/572948958.db2.gz CENJKZNMEOHDKS-MUWHJKNJSA-N 0 0 183.207 0.504 10 0 ACAERN [NH3+]C[C@H](Cc1cccnc1F)C(=O)[O-] 76137433 572948963 /nfs/dbraw/zinc/94/89/63/572948963.db2.gz DQSICPUNAKXMNP-ZETCQYMHSA-N 0 0 198.197 0.423 10 0 ACAERN CC(C)[C@H](C)C[NH2+]C[C@H](O)C(=O)[O-] 308214634 572948977 /nfs/dbraw/zinc/94/89/77/572948977.db2.gz YRWZHALETXATTH-SFYZADRCSA-N 0 0 189.255 0.314 10 0 ACAERN CON[C@@H]1CCC[C@H](C(=O)OC)C1 308215202 572948987 /nfs/dbraw/zinc/94/89/87/572948987.db2.gz ZGAVWDQGLOIYLB-JGVFFNPUSA-N 0 0 187.239 0.869 10 0 ACAERN COCCON[C@@H]1CCC[C@@H]1OC 308215223 572949006 /nfs/dbraw/zinc/94/90/06/572949006.db2.gz ZHDDMCMKALONOK-BDAKNGLRSA-N 0 0 189.255 0.722 10 0 ACAERN N[C@@H](CO)c1nc2ccccc2n1O 76136192 572949041 /nfs/dbraw/zinc/94/90/41/572949041.db2.gz XFXODUXRUIEJQT-LURJTMIESA-N 0 0 193.206 0.266 10 0 ACAERN CC[C@H](C)OC(=O)Cc1nnco1 308213799 572949066 /nfs/dbraw/zinc/94/90/66/572949066.db2.gz HVFNWIGVDFESOG-LURJTMIESA-N 0 0 184.195 0.954 10 0 ACAERN CCC[C@@H]1C[C@@H]1NC(=O)C1COC1 308213814 572949074 /nfs/dbraw/zinc/94/90/74/572949074.db2.gz HVSQTTJFFUHMSG-APPZFPTMSA-N 0 0 183.251 0.938 10 0 ACAERN C[NH2+][C@H](Cc1c(C)n[nH]c1C)C(=O)[O-] 76169732 572949579 /nfs/dbraw/zinc/94/95/79/572949579.db2.gz QKNIEZBLVFQTIV-MRVPVSSYSA-N 0 0 197.238 0.242 10 0 ACAERN COc1cncc([C@@H](O)[C@H](C)O)c1 234927745 572949145 /nfs/dbraw/zinc/94/91/45/572949145.db2.gz CENJKZNMEOHDKS-RCOVLWMOSA-N 0 0 183.207 0.504 10 0 ACAERN OC[C@@H](O)CCSc1ccncc1 308214083 572949149 /nfs/dbraw/zinc/94/91/49/572949149.db2.gz YLBRTHNTXSIIOU-QMMMGPOBSA-N 0 0 199.275 0.917 10 0 ACAERN CN[C@@H](COC(C)C)c1nc[nH]n1 86525876 572949165 /nfs/dbraw/zinc/94/91/65/572949165.db2.gz IBGWAUSLBAXMNM-ZETCQYMHSA-N 0 0 184.243 0.490 10 0 ACAERN CC(C)[C@H](CO)Cc1cnn(C)n1 308215184 572949177 /nfs/dbraw/zinc/94/91/77/572949177.db2.gz ZETFCKYVYBALKH-QMMMGPOBSA-N 0 0 183.255 0.622 10 0 ACAERN O=C([O-])CC[NH2+]Cc1ccon1 88053495 572949178 /nfs/dbraw/zinc/94/91/78/572949178.db2.gz QZQZRRVLHKZNSA-UHFFFAOYSA-N 0 0 170.168 0.239 10 0 ACAERN C[C@]1(C[C@@H]2CCOC2)NC(=O)N=C1N 689784462 572949196 /nfs/dbraw/zinc/94/91/96/572949196.db2.gz QLBURUWFEINHEG-IMTBSYHQSA-N 0 0 197.238 0.462 10 0 ACAERN [NH3+]C[C@H](O)c1ccc(F)c(C(=O)[O-])c1 76166483 572949201 /nfs/dbraw/zinc/94/92/01/572949201.db2.gz XZRGBBLXHYCJLL-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+]C[C@H](O)Cc1ccccc1C(=O)[O-] 76165742 572949206 /nfs/dbraw/zinc/94/92/06/572949206.db2.gz QBYZIYTXCNCZRL-MRVPVSSYSA-N 0 0 195.218 0.247 10 0 ACAERN CCNC(=O)C(F)(F)C(=O)OCC 308215450 572949240 /nfs/dbraw/zinc/94/92/40/572949240.db2.gz ZJESKKFOYRZGAY-UHFFFAOYSA-N 0 0 195.165 0.321 10 0 ACAERN Nc1ccc2nc([C@@H](N)CO)oc2c1 76136478 572949241 /nfs/dbraw/zinc/94/92/41/572949241.db2.gz FUHAXYLNRPQSDF-LURJTMIESA-N 0 0 193.206 0.402 10 0 ACAERN [NH3+]C[C@H](Cc1ncccc1F)C(=O)[O-] 76137431 572949246 /nfs/dbraw/zinc/94/92/46/572949246.db2.gz VWTIFEMMBWMQTF-LURJTMIESA-N 0 0 198.197 0.423 10 0 ACAERN COc1nc(N)[nH]c2cccc(=O)c1-2 250278861 572949585 /nfs/dbraw/zinc/94/95/85/572949585.db2.gz HAJGMIPLOWMIDS-UHFFFAOYSA-N 0 0 191.190 0.926 10 0 ACAERN CC(C)[C@@H](C)C[NH2+]C[C@@H](O)C(=O)[O-] 308214633 572949911 /nfs/dbraw/zinc/94/99/11/572949911.db2.gz YRWZHALETXATTH-JGVFFNPUSA-N 0 0 189.255 0.314 10 0 ACAERN C=Cn1ccnc1[C@@H]1COCCN1 76136845 572949249 /nfs/dbraw/zinc/94/92/49/572949249.db2.gz MSSWYXASNAJVSD-QMMMGPOBSA-N 0 0 179.223 0.645 10 0 ACAERN CCCNC(=O)N(CC)C[C@@H](C)O 308215105 572949284 /nfs/dbraw/zinc/94/92/84/572949284.db2.gz IVIDFPWKJGVNMC-MRVPVSSYSA-N 0 0 188.271 0.809 10 0 ACAERN CCOC(=O)[C@H](O)Cc1ncco1 76165421 572949286 /nfs/dbraw/zinc/94/92/86/572949286.db2.gz LAFXXJADWGSTNU-ZCFIWIBFSA-N 0 0 185.179 0.141 10 0 ACAERN Cn1ncc(Cl)c1[C@@H]([NH3+])C(=O)[O-] 76135875 572949293 /nfs/dbraw/zinc/94/92/93/572949293.db2.gz ZLZCKPFVKRGMNM-SCSAIBSYSA-N 0 0 189.602 0.158 10 0 ACAERN [NH3+]C[C@@H](O)Cc1ccccc1C(=O)[O-] 76165741 572949298 /nfs/dbraw/zinc/94/92/98/572949298.db2.gz QBYZIYTXCNCZRL-QMMMGPOBSA-N 0 0 195.218 0.247 10 0 ACAERN [NH3+]C[C@@H](Cc1nccs1)C(=O)[O-] 76137296 572949303 /nfs/dbraw/zinc/94/93/03/572949303.db2.gz KIBLTDFKRMKCTI-RXMQYKEDSA-N 0 0 186.236 0.345 10 0 ACAERN c1cc(CNC[C@@H]2CCOCO2)no1 88053515 572949313 /nfs/dbraw/zinc/94/93/13/572949313.db2.gz IANMDVQIYGQZTL-VIFPVBQESA-N 0 0 198.222 0.527 10 0 ACAERN CC[C@@H](C)ONC(=O)c1nnc[nH]1 308214495 572949316 /nfs/dbraw/zinc/94/93/16/572949316.db2.gz IIGTUOZASRJALD-RXMQYKEDSA-N 0 0 184.199 0.265 10 0 ACAERN c1cnc(CNCc2ccon2)nc1 88053643 572949317 /nfs/dbraw/zinc/94/93/17/572949317.db2.gz DVEFTJAQLZFLAJ-UHFFFAOYSA-N 0 0 190.206 0.754 10 0 ACAERN CCOC(=O)CNCc1ccon1 88053541 572949323 /nfs/dbraw/zinc/94/93/23/572949323.db2.gz ZHLWRCDFHVFKDC-UHFFFAOYSA-N 0 0 184.195 0.327 10 0 ACAERN Nc1cccc(C[C@@H](C[NH3+])C(=O)[O-])c1 76137299 572949343 /nfs/dbraw/zinc/94/93/43/572949343.db2.gz KZZUGCMJPQLLOT-QMMMGPOBSA-N 0 0 194.234 0.471 10 0 ACAERN CCN(C(=O)CC(=O)NC)C(C)C 308214763 572949352 /nfs/dbraw/zinc/94/93/52/572949352.db2.gz IKPZBNJTJVCFIP-UHFFFAOYSA-N 0 0 186.255 0.379 10 0 ACAERN C[C@@]1(C[C@@H]2CCOC2)NC(=O)N=C1N 689784466 572949368 /nfs/dbraw/zinc/94/93/68/572949368.db2.gz QLBURUWFEINHEG-RCOVLWMOSA-N 0 0 197.238 0.462 10 0 ACAERN CCCCOCC(=O)N1CCCO1 308214768 572949369 /nfs/dbraw/zinc/94/93/69/572949369.db2.gz IKRLGYSXSOSOAL-UHFFFAOYSA-N 0 0 187.239 0.967 10 0 ACAERN C[C@@]1(C2=NCC(=O)N2)CCCCO1 235433871 572949404 /nfs/dbraw/zinc/94/94/04/572949404.db2.gz CHDOIJWKHUCJAU-VIFPVBQESA-N 0 0 182.223 0.474 10 0 ACAERN CCCC(=O)NCC(=O)OCOC 308215107 572949405 /nfs/dbraw/zinc/94/94/05/572949405.db2.gz IVIKEQSTGYJJJH-UHFFFAOYSA-N 0 0 189.211 0.050 10 0 ACAERN CON[C@H]1CCC[C@@H](C(=O)OC)C1 308215203 572949409 /nfs/dbraw/zinc/94/94/09/572949409.db2.gz ZGAVWDQGLOIYLB-SFYZADRCSA-N 0 0 187.239 0.869 10 0 ACAERN CCN(C)C(=O)N(CC)[C@H](C)CO 308214983 572949470 /nfs/dbraw/zinc/94/94/70/572949470.db2.gz IRMRRSGFADALCT-MRVPVSSYSA-N 0 0 188.271 0.761 10 0 ACAERN CCOC(=O)[C@H](O)c1ncco1 76163187 572949597 /nfs/dbraw/zinc/94/95/97/572949597.db2.gz OFBALYHYJKZSMR-RXMQYKEDSA-N 0 0 171.152 0.271 10 0 ACAERN CC(C)[C@H](C)C[NH2+]C[C@@H](O)C(=O)[O-] 308214632 572949538 /nfs/dbraw/zinc/94/95/38/572949538.db2.gz YRWZHALETXATTH-HTQZYQBOSA-N 0 0 189.255 0.314 10 0 ACAERN [NH3+][C@H](Cc1ccnn1C1CC1)C(=O)[O-] 76161600 572949542 /nfs/dbraw/zinc/94/95/42/572949542.db2.gz LALNTVLMGMIFLR-MRVPVSSYSA-N 0 0 195.222 0.172 10 0 ACAERN C[NH2+][C@@H](Cc1c(C)n[nH]c1C)C(=O)[O-] 76169729 572949605 /nfs/dbraw/zinc/94/96/05/572949605.db2.gz QKNIEZBLVFQTIV-QMMMGPOBSA-N 0 0 197.238 0.242 10 0 ACAERN CC[C@@H](C)OC(=O)Cc1nnco1 308213800 572949665 /nfs/dbraw/zinc/94/96/65/572949665.db2.gz HVFNWIGVDFESOG-ZCFIWIBFSA-N 0 0 184.195 0.954 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccc(C)cn1 76162557 572949677 /nfs/dbraw/zinc/94/96/77/572949677.db2.gz FGVNLDBFGBYIGL-VIFPVBQESA-N 0 0 195.218 0.987 10 0 ACAERN CCC[C@H](C)NC(=O)CN(C)OC 308214781 572949682 /nfs/dbraw/zinc/94/96/82/572949682.db2.gz ILZYYCWUONKFRP-QMMMGPOBSA-N 0 0 188.271 0.784 10 0 ACAERN CCOC(=O)[C@@H](Cc1ncc[nH]1)NC 76169065 572949718 /nfs/dbraw/zinc/94/97/18/572949718.db2.gz SPMCKUNLWCWGBU-SSDOTTSWSA-N 0 0 197.238 0.103 10 0 ACAERN CCOC(=O)[C@@H](Cc1ncco1)NC 76169300 572949740 /nfs/dbraw/zinc/94/97/40/572949740.db2.gz OYUZZEUWCZZBHD-SSDOTTSWSA-N 0 0 198.222 0.368 10 0 ACAERN CCOC(=O)[C@H](O)c1ccccn1 76162317 572949833 /nfs/dbraw/zinc/94/98/33/572949833.db2.gz HQTGIAKKZRPRPU-MRVPVSSYSA-N 0 0 181.191 0.678 10 0 ACAERN CC[C@H](C)ONC(=O)c1nnc[nH]1 308214496 572949814 /nfs/dbraw/zinc/94/98/14/572949814.db2.gz IIGTUOZASRJALD-YFKPBYRVSA-N 0 0 184.199 0.265 10 0 ACAERN CCO[C@H](C)[C@H](NN)C1=COCC1 308214642 572949820 /nfs/dbraw/zinc/94/98/20/572949820.db2.gz YSHWGUIKDLYITR-APPZFPTMSA-N 0 0 186.255 0.548 10 0 ACAERN C[C@@H]1C[C@H](N2CC(=O)CC2=O)CCO1 235420418 572949825 /nfs/dbraw/zinc/94/98/25/572949825.db2.gz USBLTODGAZPQLF-HTQZYQBOSA-N 0 0 197.234 0.355 10 0 ACAERN CC(C)[C@H]1COC(=O)C(C)(C)N1 58425215 572949863 /nfs/dbraw/zinc/94/98/63/572949863.db2.gz YPOXLMJGMINFLP-SSDOTTSWSA-N 0 0 171.240 0.936 10 0 ACAERN CCO[C@@H](C)[C@H](NN)C1=COCC1 308214643 572949865 /nfs/dbraw/zinc/94/98/65/572949865.db2.gz YSHWGUIKDLYITR-CBAPKCEASA-N 0 0 186.255 0.548 10 0 ACAERN [NH3+][C@H](Cc1nccn1C1CC1)C(=O)[O-] 76161015 572949869 /nfs/dbraw/zinc/94/98/69/572949869.db2.gz SWTQVWBFUIENOC-SSDOTTSWSA-N 0 0 195.222 0.172 10 0 ACAERN C[C@@]1(C[C@H]2CCOC2)NC(=O)N=C1N 689784464 572949876 /nfs/dbraw/zinc/94/98/76/572949876.db2.gz QLBURUWFEINHEG-MUWHJKNJSA-N 0 0 197.238 0.462 10 0 ACAERN CCOC(=O)[C@@H](Cc1cn[nH]c1)NC 76168605 572949909 /nfs/dbraw/zinc/94/99/09/572949909.db2.gz BAGIOWRDYVINDC-MRVPVSSYSA-N 0 0 197.238 0.103 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc(CO)s1 713793053 572950081 /nfs/dbraw/zinc/95/00/81/572950081.db2.gz DIEQMSBUCHBUAT-ZCFIWIBFSA-N 0 0 187.220 0.325 10 0 ACAERN C[NH2+][C@H](Cc1ccsc1)C(=O)[O-] 76169681 572950000 /nfs/dbraw/zinc/95/00/00/572950000.db2.gz HTZLCGRTEDPYRL-SSDOTTSWSA-N 0 0 185.248 0.963 10 0 ACAERN C=Cn1ccnc1[C@H](O)C(=O)OCC 76162710 572950019 /nfs/dbraw/zinc/95/00/19/572950019.db2.gz SXEBYMDRSLLRNF-ZETCQYMHSA-N 0 0 196.206 0.580 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccnn1C1CC1 76172778 572950190 /nfs/dbraw/zinc/95/01/90/572950190.db2.gz KJVKBBHKTNYOFD-QMMMGPOBSA-N 0 0 195.222 0.563 10 0 ACAERN CCOC(=O)[C@H](O)c1ncccn1 76162540 572950057 /nfs/dbraw/zinc/95/00/57/572950057.db2.gz SDHYLUVAMNPHBU-ZCFIWIBFSA-N 0 0 182.179 0.073 10 0 ACAERN CCOC(=O)[C@@H](O)c1cccnc1F 76162519 572950078 /nfs/dbraw/zinc/95/00/78/572950078.db2.gz XRKLVFKHGLENGD-ZETCQYMHSA-N 0 0 199.181 0.817 10 0 ACAERN C[NH2+][C@H](Cc1nccs1)C(=O)[O-] 76169686 572950118 /nfs/dbraw/zinc/95/01/18/572950118.db2.gz OYTNHANPQCSSHH-RXMQYKEDSA-N 0 0 186.236 0.358 10 0 ACAERN CCOC(=O)[C@H](O)c1ccc(N)cc1 76162329 572950138 /nfs/dbraw/zinc/95/01/38/572950138.db2.gz JMCLQBNYDBSKDH-SECBINFHSA-N 0 0 195.218 0.865 10 0 ACAERN C=Cn1ccnc1C[C@@H](C[NH3+])C(=O)[O-] 76137545 572950166 /nfs/dbraw/zinc/95/01/66/572950166.db2.gz INBQXVAVVIDBPX-ZETCQYMHSA-N 0 0 195.222 0.186 10 0 ACAERN CC(=O)N[C@H]1CC[C@@H](COC(C)=O)C1 238146281 572950202 /nfs/dbraw/zinc/95/02/02/572950202.db2.gz KZYKVBKYYRVRBT-ZJUUUORDSA-N 0 0 199.250 0.854 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccnn1C(C)C 76172784 572950214 /nfs/dbraw/zinc/95/02/14/572950214.db2.gz URLJNKDDANJTJR-MRVPVSSYSA-N 0 0 197.238 0.809 10 0 ACAERN C[NH2+][C@@H](Cc1ccccn1)C(=O)[O-] 76169647 572950218 /nfs/dbraw/zinc/95/02/18/572950218.db2.gz YTIUCRLZIVXHJJ-QMMMGPOBSA-N 0 0 180.207 0.297 10 0 ACAERN CCOC(=O)[C@H](O)c1cn[nH]c1 76162315 572950282 /nfs/dbraw/zinc/95/02/82/572950282.db2.gz LIYQXGOZIFGYMC-ZCFIWIBFSA-N 0 0 170.168 0.006 10 0 ACAERN CC(=O)OCCCc1nocc1C=O 238145688 572950284 /nfs/dbraw/zinc/95/02/84/572950284.db2.gz MPKYNTAZUPGXIB-UHFFFAOYSA-N 0 0 197.190 0.983 10 0 ACAERN CN(CC[C@@H]1CCCC1=O)CC(N)=O 86530356 572950291 /nfs/dbraw/zinc/95/02/91/572950291.db2.gz GGSGVBDQPIPRRY-QMMMGPOBSA-N 0 0 198.266 0.163 10 0 ACAERN [NH3+][C@@H](Cc1ccnn1C1CC1)C(=O)[O-] 76161598 572950297 /nfs/dbraw/zinc/95/02/97/572950297.db2.gz LALNTVLMGMIFLR-QMMMGPOBSA-N 0 0 195.222 0.172 10 0 ACAERN C[NH2+][C@@H](Cc1ccsc1)C(=O)[O-] 76169676 572950482 /nfs/dbraw/zinc/95/04/82/572950482.db2.gz HTZLCGRTEDPYRL-ZETCQYMHSA-N 0 0 185.248 0.963 10 0 ACAERN CCOC(=O)[C@@H](O)c1nc(C)c(C)o1 76163193 572950490 /nfs/dbraw/zinc/95/04/90/572950490.db2.gz TVUWXOLYHVKSAM-ZETCQYMHSA-N 0 0 199.206 0.888 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccc(N)nc1 76162338 572950534 /nfs/dbraw/zinc/95/05/34/572950534.db2.gz RRNYGMQOASOWDI-QMMMGPOBSA-N 0 0 196.206 0.260 10 0 ACAERN C[NH2+][C@@H](Cc1cccc(O)c1)C(=O)[O-] 76169715 572950540 /nfs/dbraw/zinc/95/05/40/572950540.db2.gz JXNABKDFXJZAFL-VIFPVBQESA-N 0 0 195.218 0.607 10 0 ACAERN CCOC(=O)[C@@H](O)c1ncco1 76163189 572950575 /nfs/dbraw/zinc/95/05/75/572950575.db2.gz OFBALYHYJKZSMR-YFKPBYRVSA-N 0 0 171.152 0.271 10 0 ACAERN C[NH2+][C@@H](Cc1cccnc1)C(=O)[O-] 76169652 572950613 /nfs/dbraw/zinc/95/06/13/572950613.db2.gz ISIUXZWRXGGAQB-QMMMGPOBSA-N 0 0 180.207 0.297 10 0 ACAERN C[NH2+][C@@H](Cc1cccc(N)c1)C(=O)[O-] 76169702 572950625 /nfs/dbraw/zinc/95/06/25/572950625.db2.gz MUOSUOQGASLARH-VIFPVBQESA-N 0 0 194.234 0.484 10 0 ACAERN C[NH2+][C@H](Cc1cccc(N)c1)C(=O)[O-] 76169705 572950635 /nfs/dbraw/zinc/95/06/35/572950635.db2.gz MUOSUOQGASLARH-SECBINFHSA-N 0 0 194.234 0.484 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccc(N)cc1 76162330 572950696 /nfs/dbraw/zinc/95/06/96/572950696.db2.gz JMCLQBNYDBSKDH-VIFPVBQESA-N 0 0 195.218 0.865 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccccc1N 76162334 572950759 /nfs/dbraw/zinc/95/07/59/572950759.db2.gz XTAHCIPRRTZZQR-VIFPVBQESA-N 0 0 195.218 0.865 10 0 ACAERN C[C@@H]1CNC(C)(C)C(=O)O1 58425185 572950769 /nfs/dbraw/zinc/95/07/69/572950769.db2.gz XGNKCLXNLAIGMO-RXMQYKEDSA-N 0 0 143.186 0.300 10 0 ACAERN CCOC(=O)[C@H](O)c1ccncc1 76162319 572950854 /nfs/dbraw/zinc/95/08/54/572950854.db2.gz IVSQQDUNLMSHAT-MRVPVSSYSA-N 0 0 181.191 0.678 10 0 ACAERN C=Cn1ccnc1[C@@H](O)C(=O)OCC 76162709 572951139 /nfs/dbraw/zinc/95/11/39/572951139.db2.gz SXEBYMDRSLLRNF-SSDOTTSWSA-N 0 0 196.206 0.580 10 0 ACAERN CCn1ccnc1C[C@@H](C[NH3+])C(=O)[O-] 76137547 572950861 /nfs/dbraw/zinc/95/08/61/572950861.db2.gz OJBXOIZTEFZKJG-ZETCQYMHSA-N 0 0 197.238 0.105 10 0 ACAERN CN(CC[C@H]1CCCC1=O)CC(N)=O 86530358 572950865 /nfs/dbraw/zinc/95/08/65/572950865.db2.gz GGSGVBDQPIPRRY-MRVPVSSYSA-N 0 0 198.266 0.163 10 0 ACAERN C[NH2+][C@H](Cc1cccc(O)c1)C(=O)[O-] 76169716 572950913 /nfs/dbraw/zinc/95/09/13/572950913.db2.gz JXNABKDFXJZAFL-SECBINFHSA-N 0 0 195.218 0.607 10 0 ACAERN CCOC(=O)[C@H](Cc1ncc[nH]1)NC 76169068 572950922 /nfs/dbraw/zinc/95/09/22/572950922.db2.gz SPMCKUNLWCWGBU-ZETCQYMHSA-N 0 0 197.238 0.103 10 0 ACAERN [NH3+]C[C@@H](Cc1cccnc1F)C(=O)[O-] 76137434 572950941 /nfs/dbraw/zinc/95/09/41/572950941.db2.gz DQSICPUNAKXMNP-SSDOTTSWSA-N 0 0 198.197 0.423 10 0 ACAERN C[NH2+][C@@H](Cc1nccs1)C(=O)[O-] 76169684 572950953 /nfs/dbraw/zinc/95/09/53/572950953.db2.gz OYTNHANPQCSSHH-YFKPBYRVSA-N 0 0 186.236 0.358 10 0 ACAERN C[NH2+][C@H](Cc1ccccc1N)C(=O)[O-] 76169711 572950959 /nfs/dbraw/zinc/95/09/59/572950959.db2.gz QXGJOXJVQUVHOJ-SECBINFHSA-N 0 0 194.234 0.484 10 0 ACAERN CCOC(=O)[C@H](O)c1ncccc1F 76162515 572950995 /nfs/dbraw/zinc/95/09/95/572950995.db2.gz PRQWFHAIQKROLJ-MRVPVSSYSA-N 0 0 199.181 0.817 10 0 ACAERN CCOC(=O)[C@@H](O)c1ncccn1 76162541 572951013 /nfs/dbraw/zinc/95/10/13/572951013.db2.gz SDHYLUVAMNPHBU-LURJTMIESA-N 0 0 182.179 0.073 10 0 ACAERN C[NH2+][C@@H](Cc1ccc(C)cn1)C(=O)[O-] 76170277 572951083 /nfs/dbraw/zinc/95/10/83/572951083.db2.gz VEWVWRRUNHNCFC-VIFPVBQESA-N 0 0 194.234 0.605 10 0 ACAERN CCOC(=O)[C@H](N)Cc1nc(C)co1 76162229 572951093 /nfs/dbraw/zinc/95/10/93/572951093.db2.gz UPJOCANGLTTYMC-SSDOTTSWSA-N 0 0 198.222 0.416 10 0 ACAERN CCOC(=O)[C@H](O)c1ccc(C)cn1 76162556 572951123 /nfs/dbraw/zinc/95/11/23/572951123.db2.gz FGVNLDBFGBYIGL-SECBINFHSA-N 0 0 195.218 0.987 10 0 ACAERN CCOC(=O)[C@@H](O)c1c(C)n[nH]c1C 76162340 572951126 /nfs/dbraw/zinc/95/11/26/572951126.db2.gz KSYBTQSYXAVMOO-QMMMGPOBSA-N 0 0 198.222 0.623 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccncc1 76162320 572951136 /nfs/dbraw/zinc/95/11/36/572951136.db2.gz IVSQQDUNLMSHAT-QMMMGPOBSA-N 0 0 181.191 0.678 10 0 ACAERN CC(C)n1ccnc1C[C@@H]([NH3+])C(=O)[O-] 76161281 572951178 /nfs/dbraw/zinc/95/11/78/572951178.db2.gz HIOQOARODIVAKG-SSDOTTSWSA-N 0 0 197.238 0.418 10 0 ACAERN CC[C@]1(C)NC[C@@H](C)OC1=O 58425246 572951199 /nfs/dbraw/zinc/95/11/99/572951199.db2.gz RSLIWYWNRQEYJW-SVRRBLITSA-N 0 0 157.213 0.690 10 0 ACAERN C[NH2+][C@H](Cc1ccccc1O)C(=O)[O-] 76169713 572951228 /nfs/dbraw/zinc/95/12/28/572951228.db2.gz NUSZTLWZMOXEPS-MRVPVSSYSA-N 0 0 195.218 0.607 10 0 ACAERN C[NH2+][C@@H](Cc1cccnc1F)C(=O)[O-] 76170204 572951257 /nfs/dbraw/zinc/95/12/57/572951257.db2.gz KXVVYINOXNLPPZ-ZETCQYMHSA-N 0 0 198.197 0.436 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccnn1C1CC1 76172780 572951309 /nfs/dbraw/zinc/95/13/09/572951309.db2.gz KJVKBBHKTNYOFD-MRVPVSSYSA-N 0 0 195.222 0.563 10 0 ACAERN C[NH2+][C@H](Cc1ccc(C)cn1)C(=O)[O-] 76170278 572951316 /nfs/dbraw/zinc/95/13/16/572951316.db2.gz VEWVWRRUNHNCFC-SECBINFHSA-N 0 0 194.234 0.605 10 0 ACAERN CCOC(=O)[C@H](O)c1ccc(N)nc1 76162337 572951345 /nfs/dbraw/zinc/95/13/45/572951345.db2.gz RRNYGMQOASOWDI-MRVPVSSYSA-N 0 0 196.206 0.260 10 0 ACAERN CC(C)n1nccc1C[C@@H]([NH3+])C(=O)[O-] 76161604 572951358 /nfs/dbraw/zinc/95/13/58/572951358.db2.gz UNPYOTVUBIXFOY-MRVPVSSYSA-N 0 0 197.238 0.418 10 0 ACAERN CC[C@@]1(C)NC[C@@H](C)OC1=O 58425242 572951360 /nfs/dbraw/zinc/95/13/60/572951360.db2.gz RSLIWYWNRQEYJW-HTRCEHHLSA-N 0 0 157.213 0.690 10 0 ACAERN CC(=O)N1C[C@@H]2[C@@H](C[C@@H](F)[C@@H]2O)C1 306144393 572952527 /nfs/dbraw/zinc/95/25/27/572952527.db2.gz ZEBJBROMBCYTQC-JQCXWYLXSA-N 0 0 187.214 0.184 10 0 ACAERN CCOC(=O)[C@@H](O)c1cn[nH]c1 76162316 572951375 /nfs/dbraw/zinc/95/13/75/572951375.db2.gz LIYQXGOZIFGYMC-LURJTMIESA-N 0 0 170.168 0.006 10 0 ACAERN CCOC[C@H](O)c1cncn1CC 86521233 572951389 /nfs/dbraw/zinc/95/13/89/572951389.db2.gz NFUPHBFKNUZUBC-VIFPVBQESA-N 0 0 184.239 0.973 10 0 ACAERN CC(C)OC[C@@H](O)c1cncn1C 86521216 572952712 /nfs/dbraw/zinc/95/27/12/572952712.db2.gz JAIXWDHDABYCTR-SECBINFHSA-N 0 0 184.239 0.879 10 0 ACAERN CCOCC(=O)c1ncccn1 86521395 572951484 /nfs/dbraw/zinc/95/14/84/572951484.db2.gz WRYVYJYZUQRVGI-UHFFFAOYSA-N 0 0 166.180 0.696 10 0 ACAERN C[NH2+][C@H](Cc1ncccc1F)C(=O)[O-] 76170202 572951498 /nfs/dbraw/zinc/95/14/98/572951498.db2.gz GVNAQIAFBVKVCW-MRVPVSSYSA-N 0 0 198.197 0.436 10 0 ACAERN CC[C@@]1(C)NC[C@H](C)OC1=O 58425249 572951501 /nfs/dbraw/zinc/95/15/01/572951501.db2.gz RSLIWYWNRQEYJW-POYBYMJQSA-N 0 0 157.213 0.690 10 0 ACAERN CCOC(=O)[C@H](O)c1cccnc1F 76162518 572951508 /nfs/dbraw/zinc/95/15/08/572951508.db2.gz XRKLVFKHGLENGD-SSDOTTSWSA-N 0 0 199.181 0.817 10 0 ACAERN COC[C@@H](O)c1cncn1C1CC1 86521286 572951538 /nfs/dbraw/zinc/95/15/38/572951538.db2.gz GGQVDHSAUNTJNO-SECBINFHSA-N 0 0 182.223 0.898 10 0 ACAERN CCC1(CC)NCCOC1=O 58425266 572951543 /nfs/dbraw/zinc/95/15/43/572951543.db2.gz WEQWKDUIFMKSFV-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN CCCn1cncc1[C@@H](O)COC 86521255 572951549 /nfs/dbraw/zinc/95/15/49/572951549.db2.gz XUXQJRNJTVIZJP-VIFPVBQESA-N 0 0 184.239 0.973 10 0 ACAERN CCOC[C@H](O)[C@@H]1CCCOC1 86519772 572951814 /nfs/dbraw/zinc/95/18/14/572951814.db2.gz QDPRXLDDDUFMOD-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN CCOC(=O)[C@H](O)c1nc(C)c(C)o1 76163192 572951592 /nfs/dbraw/zinc/95/15/92/572951592.db2.gz TVUWXOLYHVKSAM-SSDOTTSWSA-N 0 0 199.206 0.888 10 0 ACAERN CCOC[C@@H](O)c1cncn1C 86521212 572951593 /nfs/dbraw/zinc/95/15/93/572951593.db2.gz HVEMZJNDBZOGEA-MRVPVSSYSA-N 0 0 170.212 0.490 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1nc(C)co1 76162230 572951599 /nfs/dbraw/zinc/95/15/99/572951599.db2.gz UPJOCANGLTTYMC-ZETCQYMHSA-N 0 0 198.222 0.416 10 0 ACAERN CC(C)OC[C@H](O)[C@@H]1CCOC1 86519506 572951601 /nfs/dbraw/zinc/95/16/01/572951601.db2.gz ASGXFSASXVKMTC-BDAKNGLRSA-N 0 0 174.240 0.809 10 0 ACAERN CCCOC[C@H](O)c1ccncn1 86520002 572951609 /nfs/dbraw/zinc/95/16/09/572951609.db2.gz LFZQJUCRHSMHIH-VIFPVBQESA-N 0 0 182.223 0.937 10 0 ACAERN C[NH2+][C@@H](Cc1ccccc1O)C(=O)[O-] 76169712 572951625 /nfs/dbraw/zinc/95/16/25/572951625.db2.gz NUSZTLWZMOXEPS-QMMMGPOBSA-N 0 0 195.218 0.607 10 0 ACAERN CCn1cncc1[C@H](O)COC 86521238 572951628 /nfs/dbraw/zinc/95/16/28/572951628.db2.gz OIIFFONPBSBOHV-MRVPVSSYSA-N 0 0 170.212 0.583 10 0 ACAERN C=Cn1ccnc1C[C@H](C[NH3+])C(=O)[O-] 76137546 572951641 /nfs/dbraw/zinc/95/16/41/572951641.db2.gz INBQXVAVVIDBPX-SSDOTTSWSA-N 0 0 195.222 0.186 10 0 ACAERN CCOC(=O)[C@H](O)c1c[nH]nc1C 76162324 572951680 /nfs/dbraw/zinc/95/16/80/572951680.db2.gz RAIZZHUJJPCVBJ-SSDOTTSWSA-N 0 0 184.195 0.315 10 0 ACAERN C[NH2+][C@@H](Cc1ccccc1N)C(=O)[O-] 76169708 572951686 /nfs/dbraw/zinc/95/16/86/572951686.db2.gz QXGJOXJVQUVHOJ-VIFPVBQESA-N 0 0 194.234 0.484 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc(CO)s1 713793052 572951706 /nfs/dbraw/zinc/95/17/06/572951706.db2.gz DIEQMSBUCHBUAT-LURJTMIESA-N 0 0 187.220 0.325 10 0 ACAERN C[NH2+][C@@H](Cc1ncccc1F)C(=O)[O-] 76170200 572951711 /nfs/dbraw/zinc/95/17/11/572951711.db2.gz GVNAQIAFBVKVCW-QMMMGPOBSA-N 0 0 198.197 0.436 10 0 ACAERN CCOCC(=O)c1ccn(C)n1 86521835 572951803 /nfs/dbraw/zinc/95/18/03/572951803.db2.gz VTPGBRMSPJVHDE-UHFFFAOYSA-N 0 0 168.196 0.639 10 0 ACAERN CCOC[C@@H](O)C(OC)OC 86521122 572951726 /nfs/dbraw/zinc/95/17/26/572951726.db2.gz JYGMEBIVZHVNSG-ZCFIWIBFSA-N 0 0 164.201 0.003 10 0 ACAERN CC(C)OCc1nnsc1NN 51150205 572951744 /nfs/dbraw/zinc/95/17/44/572951744.db2.gz ZVAFSDOLVDEHQC-UHFFFAOYSA-N 0 0 188.256 0.749 10 0 ACAERN CCOC[C@](C)(O)C(OC)OC 86521174 572951770 /nfs/dbraw/zinc/95/17/70/572951770.db2.gz TXYPPLBLRWTESR-QMMMGPOBSA-N 0 0 178.228 0.393 10 0 ACAERN CCCOC[C@@H](O)c1cncn1C 86521206 572951778 /nfs/dbraw/zinc/95/17/78/572951778.db2.gz VWXBBLYYNTUELN-SECBINFHSA-N 0 0 184.239 0.880 10 0 ACAERN COC[C@](C)(O)CC(OC)OC 86521146 572951798 /nfs/dbraw/zinc/95/17/98/572951798.db2.gz VUZZBEBBNDAHDY-MRVPVSSYSA-N 0 0 178.228 0.393 10 0 ACAERN COC[C@@](C)(O)CC(OC)OC 86521149 572951809 /nfs/dbraw/zinc/95/18/09/572951809.db2.gz VUZZBEBBNDAHDY-QMMMGPOBSA-N 0 0 178.228 0.393 10 0 ACAERN CCOC[C@@H](O)c1ccncn1 86520008 572951819 /nfs/dbraw/zinc/95/18/19/572951819.db2.gz OIQYDOQRAYOLNM-MRVPVSSYSA-N 0 0 168.196 0.547 10 0 ACAERN CCCOC[C@@H](O)C(=O)OCC 86521096 572951820 /nfs/dbraw/zinc/95/18/20/572951820.db2.gz QYVCUEWHDPDKQI-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN CCOC[C@@](O)(CC)COC 86520279 572951827 /nfs/dbraw/zinc/95/18/27/572951827.db2.gz DQVVDXRYCRGGRK-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN CCCOC[C@H](O)C(=O)OCC 86521094 572951828 /nfs/dbraw/zinc/95/18/28/572951828.db2.gz QYVCUEWHDPDKQI-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN CCOC[C@H](O)c1ccncn1 86520006 572951836 /nfs/dbraw/zinc/95/18/36/572951836.db2.gz OIQYDOQRAYOLNM-QMMMGPOBSA-N 0 0 168.196 0.547 10 0 ACAERN CC(C)OC[C@@H](O)[C@H]1CCOC1 86519512 572951862 /nfs/dbraw/zinc/95/18/62/572951862.db2.gz ASGXFSASXVKMTC-DTWKUNHWSA-N 0 0 174.240 0.809 10 0 ACAERN CC(C)OC[C@@H](O)c1ccncn1 86520011 572951874 /nfs/dbraw/zinc/95/18/74/572951874.db2.gz CAXMVKMZXXZFAP-SECBINFHSA-N 0 0 182.223 0.935 10 0 ACAERN C=Cn1ccnc1[C@H]([NH2+]C)C(=O)[O-] 76172153 572951942 /nfs/dbraw/zinc/95/19/42/572951942.db2.gz KBPNCNGSRZWHIM-LURJTMIESA-N 0 0 181.195 0.329 10 0 ACAERN CCCOC[C@H](O)C(OC)OC 86521114 572952719 /nfs/dbraw/zinc/95/27/19/572952719.db2.gz UAWBDMCBZAWDJZ-ZETCQYMHSA-N 0 0 178.228 0.393 10 0 ACAERN COC(OC)[C@](C)(O)COC(C)C 86521183 572951965 /nfs/dbraw/zinc/95/19/65/572951965.db2.gz OTNMLNCMZJOQFD-SECBINFHSA-N 0 0 192.255 0.781 10 0 ACAERN NNc1ccnc(-c2ccncc2)n1 51153470 572951995 /nfs/dbraw/zinc/95/19/95/572951995.db2.gz VWZBNHZNXIANDP-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CC(=O)OC[C@@H](O)[C@@H](O)CC(C)C 238143745 572951998 /nfs/dbraw/zinc/95/19/98/572951998.db2.gz YNHHUCRDCIBVAK-DTWKUNHWSA-N 0 0 190.239 0.317 10 0 ACAERN CCCOC[C@H](O)c1cncn1C 86521205 572952478 /nfs/dbraw/zinc/95/24/78/572952478.db2.gz VWXBBLYYNTUELN-VIFPVBQESA-N 0 0 184.239 0.880 10 0 ACAERN CC(C)OC[C@H](O)c1cnn(C)c1 86519255 572952003 /nfs/dbraw/zinc/95/20/03/572952003.db2.gz VFNIOEUVGDACHO-VIFPVBQESA-N 0 0 184.239 0.879 10 0 ACAERN CCOC[C@@](C)(O)CCOC 86518731 572952008 /nfs/dbraw/zinc/95/20/08/572952008.db2.gz JLTOJGHLTUPLQM-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN CCOC[C@](C)(O)CC(OC)OC 86521138 572952013 /nfs/dbraw/zinc/95/20/13/572952013.db2.gz MRPLMJYYWXDSJE-SECBINFHSA-N 0 0 192.255 0.783 10 0 ACAERN CCOC[C@H](O)[C@H]1CCCOC1 86519775 572952019 /nfs/dbraw/zinc/95/20/19/572952019.db2.gz QDPRXLDDDUFMOD-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN CCOC(=O)[C@H](O)COC(C)C 86521104 572952034 /nfs/dbraw/zinc/95/20/34/572952034.db2.gz IQLJUOCYEHDXJF-SSDOTTSWSA-N 0 0 176.212 0.335 10 0 ACAERN CCOC[C@](C)(O)CCOC 86518730 572952058 /nfs/dbraw/zinc/95/20/58/572952058.db2.gz JLTOJGHLTUPLQM-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]C[C@H]1CCCO1 299997852 572952132 /nfs/dbraw/zinc/95/21/32/572952132.db2.gz POHFWDRWDZJVHK-IWSPIJDZSA-N 0 0 199.250 0.618 10 0 ACAERN COC[C@@](C)(O)C(OC)OC 86521185 572952148 /nfs/dbraw/zinc/95/21/48/572952148.db2.gz SMYBZWNWKNCNHE-SSDOTTSWSA-N 0 0 164.201 0.003 10 0 ACAERN CC(C)OC[C@@H](O)c1cnn(C)c1 86519257 572952722 /nfs/dbraw/zinc/95/27/22/572952722.db2.gz VFNIOEUVGDACHO-SECBINFHSA-N 0 0 184.239 0.879 10 0 ACAERN CCOC[C@H](O)c1cncn1C 86521209 572952162 /nfs/dbraw/zinc/95/21/62/572952162.db2.gz HVEMZJNDBZOGEA-QMMMGPOBSA-N 0 0 170.212 0.490 10 0 ACAERN CNC(=O)[C@H](O)c1ccc(C)cc1 58519304 572952181 /nfs/dbraw/zinc/95/21/81/572952181.db2.gz ILDQMMYGVVIXBD-SECBINFHSA-N 0 0 179.219 0.774 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]C[C@H]1CCCO1 299997851 572952185 /nfs/dbraw/zinc/95/21/85/572952185.db2.gz POHFWDRWDZJVHK-HLTSFMKQSA-N 0 0 199.250 0.618 10 0 ACAERN CC(C)OC[C@H](O)c1cncn1C 86521214 572952193 /nfs/dbraw/zinc/95/21/93/572952193.db2.gz JAIXWDHDABYCTR-VIFPVBQESA-N 0 0 184.239 0.879 10 0 ACAERN CNC(=O)[C@@H](O)c1ccc(C)cc1 58519300 572952195 /nfs/dbraw/zinc/95/21/95/572952195.db2.gz ILDQMMYGVVIXBD-VIFPVBQESA-N 0 0 179.219 0.774 10 0 ACAERN CCCOC[C@](C)(O)C(OC)OC 86521169 572952207 /nfs/dbraw/zinc/95/22/07/572952207.db2.gz YYKSFKPSNZTICY-VIFPVBQESA-N 0 0 192.255 0.783 10 0 ACAERN CC(C)OC[C@H](O)[C@H]1CCOC1 86519509 572952227 /nfs/dbraw/zinc/95/22/27/572952227.db2.gz ASGXFSASXVKMTC-IUCAKERBSA-N 0 0 174.240 0.809 10 0 ACAERN CCOC[C@H](O)C(OC)OC 86521119 572952264 /nfs/dbraw/zinc/95/22/64/572952264.db2.gz JYGMEBIVZHVNSG-LURJTMIESA-N 0 0 164.201 0.003 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1nccn1C1CC1 76171886 572952283 /nfs/dbraw/zinc/95/22/83/572952283.db2.gz YTPULFNXHRZHFV-ZETCQYMHSA-N 0 0 195.222 0.563 10 0 ACAERN OCCc1cocn1 58517471 572952523 /nfs/dbraw/zinc/95/25/23/572952523.db2.gz CTPNUQUCFHZYRS-UHFFFAOYSA-N 0 0 113.116 0.209 10 0 ACAERN CCOC[C@@](C)(O)C(OC)OC 86521175 572952311 /nfs/dbraw/zinc/95/23/11/572952311.db2.gz TXYPPLBLRWTESR-MRVPVSSYSA-N 0 0 178.228 0.393 10 0 ACAERN CCOC[C@@](C)(O)CC(OC)OC 86521140 572952350 /nfs/dbraw/zinc/95/23/50/572952350.db2.gz MRPLMJYYWXDSJE-VIFPVBQESA-N 0 0 192.255 0.783 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(N)nc1 76171579 572952395 /nfs/dbraw/zinc/95/23/95/572952395.db2.gz HJOVPUCABCHUGU-SSDOTTSWSA-N 0 0 181.195 0.009 10 0 ACAERN CCc1cc(NN)nc(COC)n1 51153092 572952406 /nfs/dbraw/zinc/95/24/06/572952406.db2.gz APRYCUCMZGVJHA-UHFFFAOYSA-N 0 0 182.227 0.471 10 0 ACAERN CC(C)OC[C@H](O)c1ccncn1 86520010 572952450 /nfs/dbraw/zinc/95/24/50/572952450.db2.gz CAXMVKMZXXZFAP-VIFPVBQESA-N 0 0 182.223 0.935 10 0 ACAERN COC(OC)[C@@H](O)COC(C)C 86521124 572952454 /nfs/dbraw/zinc/95/24/54/572952454.db2.gz KWRRDJBTVKDPQQ-ZETCQYMHSA-N 0 0 178.228 0.391 10 0 ACAERN CCOCC(=O)c1ccncn1 86521644 572952464 /nfs/dbraw/zinc/95/24/64/572952464.db2.gz QCUSYJZPGLTEOM-UHFFFAOYSA-N 0 0 166.180 0.696 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc(N)cc1 76171557 572952495 /nfs/dbraw/zinc/95/24/95/572952495.db2.gz FGVXUULFXMSPIP-QMMMGPOBSA-N 0 0 180.207 0.614 10 0 ACAERN COC(OC)[C@@](C)(O)COC(C)C 86521178 572952501 /nfs/dbraw/zinc/95/25/01/572952501.db2.gz OTNMLNCMZJOQFD-VIFPVBQESA-N 0 0 192.255 0.781 10 0 ACAERN CCOC[C@@H](O)c1cncn1CC 86521228 572952504 /nfs/dbraw/zinc/95/25/04/572952504.db2.gz NFUPHBFKNUZUBC-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN CCCOCC1(O)CCOCC1 86518864 572952558 /nfs/dbraw/zinc/95/25/58/572952558.db2.gz INEWLIAXFQXLCM-UHFFFAOYSA-N 0 0 174.240 0.955 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cc(C)ccc1N 76171596 572952560 /nfs/dbraw/zinc/95/25/60/572952560.db2.gz MOVOILRPNOHRPP-SECBINFHSA-N 0 0 194.234 0.922 10 0 ACAERN CCOC(=O)[C@@H](O)COC(C)C 86521106 572952563 /nfs/dbraw/zinc/95/25/63/572952563.db2.gz IQLJUOCYEHDXJF-ZETCQYMHSA-N 0 0 176.212 0.335 10 0 ACAERN C[NH2+][C@H](Cc1nc(C)co1)C(=O)[O-] 76171104 572952575 /nfs/dbraw/zinc/95/25/75/572952575.db2.gz PIOCZVYNACIEMW-ZCFIWIBFSA-N 0 0 184.195 0.198 10 0 ACAERN CCCOC[C@@H](O)C(OC)OC 86521117 572952742 /nfs/dbraw/zinc/95/27/42/572952742.db2.gz UAWBDMCBZAWDJZ-SSDOTTSWSA-N 0 0 178.228 0.393 10 0 ACAERN COC[C@](C)(O)C(OC)OC 86521186 572952734 /nfs/dbraw/zinc/95/27/34/572952734.db2.gz SMYBZWNWKNCNHE-ZETCQYMHSA-N 0 0 164.201 0.003 10 0 ACAERN CCCOC[C@](C)(O)COC 86518779 572952644 /nfs/dbraw/zinc/95/26/44/572952644.db2.gz DHIVHWBBPYHKGR-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN CCCOC[C@@]1(O)CCCOC1 86520187 572952663 /nfs/dbraw/zinc/95/26/63/572952663.db2.gz SITPDPJKADYJPH-VIFPVBQESA-N 0 0 174.240 0.955 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(O)cc1F 76171627 572952665 /nfs/dbraw/zinc/95/26/65/572952665.db2.gz NSMUBWDJTWLNJA-MRVPVSSYSA-N 0 0 199.181 0.876 10 0 ACAERN CCCOC[C@@H](O)c1ccncn1 86520004 572952671 /nfs/dbraw/zinc/95/26/71/572952671.db2.gz LFZQJUCRHSMHIH-SECBINFHSA-N 0 0 182.223 0.937 10 0 ACAERN COC(OC)[C@H](O)COC(C)C 86521126 572952696 /nfs/dbraw/zinc/95/26/96/572952696.db2.gz KWRRDJBTVKDPQQ-SSDOTTSWSA-N 0 0 178.228 0.391 10 0 ACAERN CC(C)OC[C@@H](O)[C@@H]1CCOC1 86519507 572952698 /nfs/dbraw/zinc/95/26/98/572952698.db2.gz ASGXFSASXVKMTC-RKDXNWHRSA-N 0 0 174.240 0.809 10 0 ACAERN C=Cn1ccnc1[C@@H]([NH2+]C)C(=O)[O-] 76172159 572953427 /nfs/dbraw/zinc/95/34/27/572953427.db2.gz KBPNCNGSRZWHIM-ZCFIWIBFSA-N 0 0 181.195 0.329 10 0 ACAERN CCCOC[C@@H](O)c1ccn(C)n1 86523105 572953428 /nfs/dbraw/zinc/95/34/28/572953428.db2.gz MZHDSMXKHPWGFS-SECBINFHSA-N 0 0 184.239 0.880 10 0 ACAERN CNC(=O)C(=O)Cc1ccccc1 58519047 572953459 /nfs/dbraw/zinc/95/34/59/572953459.db2.gz HHOFXHCHALBMLN-UHFFFAOYSA-N 0 0 177.203 0.544 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cc(C)ccc1N 76171593 572953517 /nfs/dbraw/zinc/95/35/17/572953517.db2.gz MOVOILRPNOHRPP-VIFPVBQESA-N 0 0 194.234 0.922 10 0 ACAERN CC1(CCO)OCCCO1 58517558 572952898 /nfs/dbraw/zinc/95/28/98/572952898.db2.gz XCFLHJVGLAVRKJ-UHFFFAOYSA-N 0 0 146.186 0.522 10 0 ACAERN Cc1ncoc1CCO 58517489 572952917 /nfs/dbraw/zinc/95/29/17/572952917.db2.gz IYXWTFGEAYKGRL-UHFFFAOYSA-N 0 0 127.143 0.518 10 0 ACAERN CCc1nnc(CCCO)o1 58517721 572952936 /nfs/dbraw/zinc/95/29/36/572952936.db2.gz SKLIUWLBRGLFAS-UHFFFAOYSA-N 0 0 156.185 0.557 10 0 ACAERN CC[C@@H](C)NC(=O)C(C)=O 58517537 572952969 /nfs/dbraw/zinc/95/29/69/572952969.db2.gz PNHIBVGFUYFKDJ-RXMQYKEDSA-N 0 0 143.186 0.490 10 0 ACAERN C[C@H](O)CCC(=O)NCc1ccon1 88061470 572953010 /nfs/dbraw/zinc/95/30/10/572953010.db2.gz JGJMQEQBBFAMGV-ZETCQYMHSA-N 0 0 198.222 0.452 10 0 ACAERN CC(C)OC[C@H](O)c1c[nH]nc1N 86523229 572953531 /nfs/dbraw/zinc/95/35/31/572953531.db2.gz MPLHBARQICRFOI-ZETCQYMHSA-N 0 0 185.227 0.450 10 0 ACAERN Cc1nnc(CCCO)o1 58517533 572953014 /nfs/dbraw/zinc/95/30/14/572953014.db2.gz JKXIVXAVYHMFHJ-UHFFFAOYSA-N 0 0 142.158 0.303 10 0 ACAERN CCn1ccnc1C[C@H]([NH2+]C)C(=O)[O-] 76170493 572953028 /nfs/dbraw/zinc/95/30/28/572953028.db2.gz IVZFXOZXEBELEE-ZETCQYMHSA-N 0 0 197.238 0.118 10 0 ACAERN CCn1ccnc1C[C@@H]([NH2+]C)C(=O)[O-] 76170494 572953034 /nfs/dbraw/zinc/95/30/34/572953034.db2.gz IVZFXOZXEBELEE-SSDOTTSWSA-N 0 0 197.238 0.118 10 0 ACAERN CCCOCC(=O)c1cnn(C)c1N 86521908 572953537 /nfs/dbraw/zinc/95/35/37/572953537.db2.gz VDNQJXLTTGTYLS-UHFFFAOYSA-N 0 0 197.238 0.612 10 0 ACAERN C=Cn1ccnc1C[C@@H]([NH2+]C)C(=O)[O-] 76170490 572953052 /nfs/dbraw/zinc/95/30/52/572953052.db2.gz RWBSPQXWJXEUMV-SSDOTTSWSA-N 0 0 195.222 0.199 10 0 ACAERN CC1(CCCO)OCCCO1 58517814 572953081 /nfs/dbraw/zinc/95/30/81/572953081.db2.gz RYXKAXLMYCLQOS-UHFFFAOYSA-N 0 0 160.213 0.912 10 0 ACAERN CCOC[C@H](O)c1cnn(C)c1N 86523210 572953089 /nfs/dbraw/zinc/95/30/89/572953089.db2.gz DDCWBRMOMOIKAK-ZETCQYMHSA-N 0 0 185.227 0.072 10 0 ACAERN CC(C)OC[C@@H](N)c1ncccn1 86524197 572953544 /nfs/dbraw/zinc/95/35/44/572953544.db2.gz AFGXWXFPMYEQHF-MRVPVSSYSA-N 0 0 181.239 0.901 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(N)c(F)c1 76171616 572953141 /nfs/dbraw/zinc/95/31/41/572953141.db2.gz ZWXPFZDUHQPLCX-MRVPVSSYSA-N 0 0 198.197 0.753 10 0 ACAERN O=C(CCCO)NCc1ccon1 88061477 572953161 /nfs/dbraw/zinc/95/31/61/572953161.db2.gz WEHSRLFFSHWVQB-UHFFFAOYSA-N 0 0 184.195 0.063 10 0 ACAERN CCCOC[C@H](O)c1nc[nH]n1 86523192 572953176 /nfs/dbraw/zinc/95/31/76/572953176.db2.gz CHKUZYKJTHDWJJ-LURJTMIESA-N 0 0 171.200 0.265 10 0 ACAERN CCOC[C@H](O)C(C)(C)OC 86524014 572953185 /nfs/dbraw/zinc/95/31/85/572953185.db2.gz DXKXEBLWASMNHM-ZETCQYMHSA-N 0 0 162.229 0.809 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cc(N)ccc1C 76171600 572953201 /nfs/dbraw/zinc/95/32/01/572953201.db2.gz PXJCPSWPEQQJGV-SECBINFHSA-N 0 0 194.234 0.922 10 0 ACAERN CC(C)OC[C@@H](O)c1c[nH]nc1N 86523230 572953204 /nfs/dbraw/zinc/95/32/04/572953204.db2.gz MPLHBARQICRFOI-SSDOTTSWSA-N 0 0 185.227 0.450 10 0 ACAERN CCCOC[C@@H](O)COCC 86522641 572953215 /nfs/dbraw/zinc/95/32/15/572953215.db2.gz XMUSPWVQGZMGJF-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN CCOC[C@@H](O)c1c[nH]nc1N 86523226 572953546 /nfs/dbraw/zinc/95/35/46/572953546.db2.gz PFYZIDCOUSIZRC-ZCFIWIBFSA-N 0 0 171.200 0.062 10 0 ACAERN CCCOC[C@@H](O)[C@H]1CCCO1 86523129 572953547 /nfs/dbraw/zinc/95/35/47/572953547.db2.gz OHOKEDSMDFWHBY-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cccc(N)c1 76171563 572953299 /nfs/dbraw/zinc/95/32/99/572953299.db2.gz CUPSJUBMDALOLM-MRVPVSSYSA-N 0 0 180.207 0.614 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc(N)c(F)c1 76171613 572953316 /nfs/dbraw/zinc/95/33/16/572953316.db2.gz ZWXPFZDUHQPLCX-QMMMGPOBSA-N 0 0 198.197 0.753 10 0 ACAERN COCC[C@@H](O)COC(C)C 86522571 572953324 /nfs/dbraw/zinc/95/33/24/572953324.db2.gz UCARKEPXKKCXFB-MRVPVSSYSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@H](O)C(C)(C)OC 86524016 572953275 /nfs/dbraw/zinc/95/32/75/572953275.db2.gz DXKXEBLWASMNHM-SSDOTTSWSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@H](O)c1ncccn1 86522514 572953553 /nfs/dbraw/zinc/95/35/53/572953553.db2.gz OUXKFZAAZLPLDD-SSDOTTSWSA-N 0 0 168.196 0.547 10 0 ACAERN C=Cn1ccnc1C[C@H]([NH2+]C)C(=O)[O-] 76170487 572953340 /nfs/dbraw/zinc/95/33/40/572953340.db2.gz RWBSPQXWJXEUMV-ZETCQYMHSA-N 0 0 195.222 0.199 10 0 ACAERN CC(C)(C)CC(=O)OCC(=O)CO 238144397 572953391 /nfs/dbraw/zinc/95/33/91/572953391.db2.gz ROZPFEQZUDOTBQ-UHFFFAOYSA-N 0 0 188.223 0.527 10 0 ACAERN CC(C)OC[C@@H](O)[C@H]1CCCO1 86523145 572953407 /nfs/dbraw/zinc/95/34/07/572953407.db2.gz TVICSATZFUJMCI-RKDXNWHRSA-N 0 0 174.240 0.951 10 0 ACAERN C[NH2+][C@H](Cc1nc(C)c(C)o1)C(=O)[O-] 76171108 572953431 /nfs/dbraw/zinc/95/34/31/572953431.db2.gz UQDFMXDAWUQGIW-SSDOTTSWSA-N 0 0 198.222 0.507 10 0 ACAERN COCC[C@H](O)COC(C)C 86522573 572953410 /nfs/dbraw/zinc/95/34/10/572953410.db2.gz UCARKEPXKKCXFB-QMMMGPOBSA-N 0 0 162.229 0.809 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc(O)cc1F 76171623 572953414 /nfs/dbraw/zinc/95/34/14/572953414.db2.gz NSMUBWDJTWLNJA-QMMMGPOBSA-N 0 0 199.181 0.876 10 0 ACAERN CCN[C@H](COC)c1ncccn1 86524371 572953446 /nfs/dbraw/zinc/95/34/46/572953446.db2.gz CYHBUKWSAQQBIS-MRVPVSSYSA-N 0 0 181.239 0.774 10 0 ACAERN CC(C)OC[C@H](O)c1cnn(C)c1N 86523213 572953480 /nfs/dbraw/zinc/95/34/80/572953480.db2.gz XSKYMHKFSJJWNG-QMMMGPOBSA-N 0 0 199.254 0.461 10 0 ACAERN CCCOCC(=O)c1c[nH]nc1N 86521916 572953486 /nfs/dbraw/zinc/95/34/86/572953486.db2.gz OFIRTBYSLNEIFW-UHFFFAOYSA-N 0 0 183.211 0.601 10 0 ACAERN CCOCC(=O)C(OC)OC 86522443 572953558 /nfs/dbraw/zinc/95/35/58/572953558.db2.gz DJJKCEWVOQIUNC-UHFFFAOYSA-N 0 0 162.185 0.211 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1nccn1C1CC1 76171889 572953495 /nfs/dbraw/zinc/95/34/95/572953495.db2.gz YTPULFNXHRZHFV-SSDOTTSWSA-N 0 0 195.222 0.563 10 0 ACAERN CCN[C@@H](COC)c1ncccn1 86524370 572953502 /nfs/dbraw/zinc/95/35/02/572953502.db2.gz CYHBUKWSAQQBIS-QMMMGPOBSA-N 0 0 181.239 0.774 10 0 ACAERN CC(C)OC[C@H](O)c1cnccn1 86522499 572953514 /nfs/dbraw/zinc/95/35/14/572953514.db2.gz MXTTWSLTMVHOFY-VIFPVBQESA-N 0 0 182.223 0.935 10 0 ACAERN CC(C)OCC(=O)c1cnn(C)c1N 86521904 572953908 /nfs/dbraw/zinc/95/39/08/572953908.db2.gz HOFIMRUFVHHJIJ-UHFFFAOYSA-N 0 0 197.238 0.610 10 0 ACAERN CC(=O)OCC[C@@H](O)CCCO 238147977 572953655 /nfs/dbraw/zinc/95/36/55/572953655.db2.gz ADJHOMWAFCUXEI-QMMMGPOBSA-N 0 0 176.212 0.073 10 0 ACAERN CCOC[C@H](O)[C@H](C)OCC 86522953 572953630 /nfs/dbraw/zinc/95/36/30/572953630.db2.gz UAALWACZWHXVIM-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN CC(C)OC[C@@H](O)c1cnccn1 86522502 572953641 /nfs/dbraw/zinc/95/36/41/572953641.db2.gz MXTTWSLTMVHOFY-SECBINFHSA-N 0 0 182.223 0.935 10 0 ACAERN CCOC[C@@H](O)c1ccn(C)n1 86523110 572953709 /nfs/dbraw/zinc/95/37/09/572953709.db2.gz DRNGWQWGKUIYMO-MRVPVSSYSA-N 0 0 170.212 0.490 10 0 ACAERN CCCOC[C@H](N)c1ncccn1 86524200 572954372 /nfs/dbraw/zinc/95/43/72/572954372.db2.gz AMDKEKUPPDFEKN-QMMMGPOBSA-N 0 0 181.239 0.903 10 0 ACAERN CC(C)OCC(=O)c1nc[nH]n1 86521897 572953758 /nfs/dbraw/zinc/95/37/58/572953758.db2.gz UXXUTECEGNZVSI-UHFFFAOYSA-N 0 0 169.184 0.412 10 0 ACAERN CCOC[C@@H](O)CCCOC 86523053 572953775 /nfs/dbraw/zinc/95/37/75/572953775.db2.gz OSGLXOAWGCBTEA-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN CC(=O)N[C@H]1CC[C@H](COC(C)=O)C1 238146656 572953785 /nfs/dbraw/zinc/95/37/85/572953785.db2.gz KZYKVBKYYRVRBT-UWVGGRQHSA-N 0 0 199.250 0.854 10 0 ACAERN CCOC(OCC)[C@@H](O)COC 86524026 572953838 /nfs/dbraw/zinc/95/38/38/572953838.db2.gz NBNZLCUVFGPBOC-ZETCQYMHSA-N 0 0 178.228 0.393 10 0 ACAERN CCOC[C@@H](O)c1cnn(C)c1N 86523211 572953866 /nfs/dbraw/zinc/95/38/66/572953866.db2.gz DDCWBRMOMOIKAK-SSDOTTSWSA-N 0 0 185.227 0.072 10 0 ACAERN COC(OC)C(=O)COC(C)C 86522441 572953897 /nfs/dbraw/zinc/95/38/97/572953897.db2.gz ITFYEUJEPWOREZ-UHFFFAOYSA-N 0 0 176.212 0.599 10 0 ACAERN CC(C)OCC(=O)CN(C)C 86522409 572953899 /nfs/dbraw/zinc/95/38/99/572953899.db2.gz DXGLSONDZVNZCN-UHFFFAOYSA-N 0 0 159.229 0.542 10 0 ACAERN CCOC[C@H](O)c1ncccn1 86522513 572953903 /nfs/dbraw/zinc/95/39/03/572953903.db2.gz OUXKFZAAZLPLDD-ZETCQYMHSA-N 0 0 168.196 0.547 10 0 ACAERN CCCOC[C@@H](O)c1cnn(C)c1N 86523208 572953934 /nfs/dbraw/zinc/95/39/34/572953934.db2.gz UFRCVGGASYGUMP-MRVPVSSYSA-N 0 0 199.254 0.462 10 0 ACAERN CC(C)(C)[C@@H](O)C[C@@H](CO)CCO 238147455 572953940 /nfs/dbraw/zinc/95/39/40/572953940.db2.gz RQLWOBBHAGJVKU-IUCAKERBSA-N 0 0 190.283 0.774 10 0 ACAERN CCOC[C@@H](O)[C@H](C)OCC 86522955 572953941 /nfs/dbraw/zinc/95/39/41/572953941.db2.gz UAALWACZWHXVIM-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@H](O)C(OCC)OCC 86524032 572953945 /nfs/dbraw/zinc/95/39/45/572953945.db2.gz KDMSJHGKRNZFKN-QMMMGPOBSA-N 0 0 192.255 0.783 10 0 ACAERN CC(=O)OC[C@H](O)CC(C)C 238151194 572953949 /nfs/dbraw/zinc/95/39/49/572953949.db2.gz KQSLEYUEFALYNG-MRVPVSSYSA-N 0 0 160.213 0.957 10 0 ACAERN CC(C)OC[C@H](O)[C@@H]1CCCO1 86523138 572953954 /nfs/dbraw/zinc/95/39/54/572953954.db2.gz TVICSATZFUJMCI-IUCAKERBSA-N 0 0 174.240 0.951 10 0 ACAERN CC(C)OC[C@@H](O)c1cnn(C)c1N 86523214 572953967 /nfs/dbraw/zinc/95/39/67/572953967.db2.gz XSKYMHKFSJJWNG-MRVPVSSYSA-N 0 0 199.254 0.461 10 0 ACAERN CCCOC[C@H](O)c1ncccn1 86522509 572953969 /nfs/dbraw/zinc/95/39/69/572953969.db2.gz CYISWUINMUQJDU-QMMMGPOBSA-N 0 0 182.223 0.937 10 0 ACAERN CC(C)OC[C@H](O)c1nc[nH]n1 86523199 572953984 /nfs/dbraw/zinc/95/39/84/572953984.db2.gz AKAUCHOQRAOYIH-LURJTMIESA-N 0 0 171.200 0.263 10 0 ACAERN CC(C)OCC(=O)c1c[nH]nc1N 86521913 572954014 /nfs/dbraw/zinc/95/40/14/572954014.db2.gz RPVLNKLYETWYBE-UHFFFAOYSA-N 0 0 183.211 0.600 10 0 ACAERN COC[C@@H](O)Cc1cccnc1 86522666 572954053 /nfs/dbraw/zinc/95/40/53/572954053.db2.gz SSITXOSCMZHHNL-VIFPVBQESA-N 0 0 167.208 0.631 10 0 ACAERN CCOC(OCC)C(=O)COC 86522448 572954330 /nfs/dbraw/zinc/95/43/30/572954330.db2.gz AGPWWEUOFBVQKZ-UHFFFAOYSA-N 0 0 176.212 0.601 10 0 ACAERN CCCOC[C@@H](O)[C@@H]1CCCO1 86523125 572954069 /nfs/dbraw/zinc/95/40/69/572954069.db2.gz OHOKEDSMDFWHBY-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CC(C)OC[C@H](O)c1ccn(C)n1 86523112 572954071 /nfs/dbraw/zinc/95/40/71/572954071.db2.gz GGZKODGZJAJPOT-VIFPVBQESA-N 0 0 184.239 0.879 10 0 ACAERN CC(C)(C)[C@@H](O)C[C@H](CO)CCO 238147691 572954105 /nfs/dbraw/zinc/95/41/05/572954105.db2.gz RQLWOBBHAGJVKU-BDAKNGLRSA-N 0 0 190.283 0.774 10 0 ACAERN CCCOC[C@H](O)c1cnn(C)c1N 86523206 572954114 /nfs/dbraw/zinc/95/41/14/572954114.db2.gz UFRCVGGASYGUMP-QMMMGPOBSA-N 0 0 199.254 0.462 10 0 ACAERN COC[C@H](O)Cc1cccnc1 86522664 572954125 /nfs/dbraw/zinc/95/41/25/572954125.db2.gz SSITXOSCMZHHNL-SECBINFHSA-N 0 0 167.208 0.631 10 0 ACAERN CCCOCC(=O)c1nc[nH]n1 86521901 572954127 /nfs/dbraw/zinc/95/41/27/572954127.db2.gz LLPPZXCUYBHPON-UHFFFAOYSA-N 0 0 169.184 0.414 10 0 ACAERN CCOC[C@H](O)c1c[nH]nc1N 86523224 572954140 /nfs/dbraw/zinc/95/41/40/572954140.db2.gz PFYZIDCOUSIZRC-LURJTMIESA-N 0 0 171.200 0.062 10 0 ACAERN CC(C)OC[C@H](O)c1ncccn1 86522518 572954295 /nfs/dbraw/zinc/95/42/95/572954295.db2.gz UASLVMYPBQARNI-QMMMGPOBSA-N 0 0 182.223 0.935 10 0 ACAERN CN[C@H](COC)c1ncccn1 86524363 572954290 /nfs/dbraw/zinc/95/42/90/572954290.db2.gz ZMLPVRDATMVTBM-SSDOTTSWSA-N 0 0 167.212 0.384 10 0 ACAERN CCCOC[C@H](O)[C@H]1CCCO1 86523126 572954226 /nfs/dbraw/zinc/95/42/26/572954226.db2.gz OHOKEDSMDFWHBY-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN CCOCC(=O)c1c[nH]nc1N 86521915 572954260 /nfs/dbraw/zinc/95/42/60/572954260.db2.gz NCYDEQBXFMIFCV-UHFFFAOYSA-N 0 0 169.184 0.211 10 0 ACAERN CCCOC[C@H](O)c1ccn(C)n1 86523104 572954263 /nfs/dbraw/zinc/95/42/63/572954263.db2.gz MZHDSMXKHPWGFS-VIFPVBQESA-N 0 0 184.239 0.880 10 0 ACAERN CCCOC[C@@H](O)c1nc[nH]n1 86523194 572954269 /nfs/dbraw/zinc/95/42/69/572954269.db2.gz CHKUZYKJTHDWJJ-ZCFIWIBFSA-N 0 0 171.200 0.265 10 0 ACAERN CC(=O)OCC[C@H]1CCNC1=O 238149084 572955358 /nfs/dbraw/zinc/95/53/58/572955358.db2.gz GYJXHTNYRSHTOX-SSDOTTSWSA-N 0 0 171.196 0.076 10 0 ACAERN CCCOC[C@H](O)[C@@H]1CCCO1 86523123 572954366 /nfs/dbraw/zinc/95/43/66/572954366.db2.gz OHOKEDSMDFWHBY-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CCCOC[C@@H](O)c1c[nH]nc1N 86523222 572954377 /nfs/dbraw/zinc/95/43/77/572954377.db2.gz VFQVZTHJJBFUQI-SSDOTTSWSA-N 0 0 185.227 0.452 10 0 ACAERN CCOCC(=O)C(OCC)OCC 86522452 572954388 /nfs/dbraw/zinc/95/43/88/572954388.db2.gz IVOQHFMSPITSGT-UHFFFAOYSA-N 0 0 190.239 0.991 10 0 ACAERN CCCOC[C@@H](O)c1ncccn1 86522510 572954427 /nfs/dbraw/zinc/95/44/27/572954427.db2.gz CYISWUINMUQJDU-MRVPVSSYSA-N 0 0 182.223 0.937 10 0 ACAERN O=C1NC[NH2+][C@H]2CCCC[C@H]12 208194649 572954407 /nfs/dbraw/zinc/95/44/07/572954407.db2.gz RAXVXHBOVQTDDI-BQBZGAKWSA-N 0 0 154.213 0.222 10 0 ACAERN CCOC[C@H](O)CCCOC 86523051 572954409 /nfs/dbraw/zinc/95/44/09/572954409.db2.gz OSGLXOAWGCBTEA-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN CCOC[C@H](NC)c1ncccn1 86524366 572954415 /nfs/dbraw/zinc/95/44/15/572954415.db2.gz VEYAETSBRSUONQ-QMMMGPOBSA-N 0 0 181.239 0.774 10 0 ACAERN CCOC[C@H](O)c1ccn(C)n1 86523107 572954430 /nfs/dbraw/zinc/95/44/30/572954430.db2.gz DRNGWQWGKUIYMO-QMMMGPOBSA-N 0 0 170.212 0.490 10 0 ACAERN CC(C)OC[C@@H](O)[C@@H]1CCCO1 86523141 572954435 /nfs/dbraw/zinc/95/44/35/572954435.db2.gz TVICSATZFUJMCI-BDAKNGLRSA-N 0 0 174.240 0.951 10 0 ACAERN CN[C@@H](COC)c1ncccn1 86524362 572954450 /nfs/dbraw/zinc/95/44/50/572954450.db2.gz ZMLPVRDATMVTBM-ZETCQYMHSA-N 0 0 167.212 0.384 10 0 ACAERN CC(C)OC[C@@H](O)c1nc[nH]n1 86523201 572954458 /nfs/dbraw/zinc/95/44/58/572954458.db2.gz AKAUCHOQRAOYIH-ZCFIWIBFSA-N 0 0 171.200 0.263 10 0 ACAERN CC(=O)OCC[C@@H]1CCNC1=O 238148210 572954491 /nfs/dbraw/zinc/95/44/91/572954491.db2.gz GYJXHTNYRSHTOX-ZETCQYMHSA-N 0 0 171.196 0.076 10 0 ACAERN CCOC(OCC)[C@H](O)COC 86524023 572954537 /nfs/dbraw/zinc/95/45/37/572954537.db2.gz NBNZLCUVFGPBOC-SSDOTTSWSA-N 0 0 178.228 0.393 10 0 ACAERN CCCOC[C@H](O)c1c[nH]nc1N 86523221 572954540 /nfs/dbraw/zinc/95/45/40/572954540.db2.gz VFQVZTHJJBFUQI-ZETCQYMHSA-N 0 0 185.227 0.452 10 0 ACAERN CC(C)=CCC[C@@](O)(CO)CCO 238148354 572954544 /nfs/dbraw/zinc/95/45/44/572954544.db2.gz OPYSKQLNSDFKTC-JTQLQIEISA-N 0 0 188.267 0.839 10 0 ACAERN O=C1NC[NH2+][C@H]2CCCC[C@@H]12 208194572 572954550 /nfs/dbraw/zinc/95/45/50/572954550.db2.gz RAXVXHBOVQTDDI-RQJHMYQMSA-N 0 0 154.213 0.222 10 0 ACAERN CCCOC[C@@H](N)c1ncccn1 86524201 572954560 /nfs/dbraw/zinc/95/45/60/572954560.db2.gz AMDKEKUPPDFEKN-MRVPVSSYSA-N 0 0 181.239 0.903 10 0 ACAERN O=C1NC[NH2+][C@@H]2CCCC[C@@H]12 208194540 572954596 /nfs/dbraw/zinc/95/45/96/572954596.db2.gz RAXVXHBOVQTDDI-RNFRBKRXSA-N 0 0 154.213 0.222 10 0 ACAERN COCC[C@@H]1CCC[C@@]1([NH3+])C(=O)[O-] 86548357 572955374 /nfs/dbraw/zinc/95/53/74/572955374.db2.gz TYNXCBYTBJMHBT-CBAPKCEASA-N 0 0 187.239 0.605 10 0 ACAERN CCCOC[C@H](O)[C@H]1COCCO1 86523152 572954615 /nfs/dbraw/zinc/95/46/15/572954615.db2.gz HDFCZZKQMBYOLN-DTWKUNHWSA-N 0 0 190.239 0.189 10 0 ACAERN CC(C)OC[C@@H](O)c1ccn(C)n1 86523114 572954618 /nfs/dbraw/zinc/95/46/18/572954618.db2.gz GGZKODGZJAJPOT-SECBINFHSA-N 0 0 184.239 0.879 10 0 ACAERN CCOC[C@@H](O)C(OCC)OCC 86524034 572954620 /nfs/dbraw/zinc/95/46/20/572954620.db2.gz KDMSJHGKRNZFKN-MRVPVSSYSA-N 0 0 192.255 0.783 10 0 ACAERN CCOCC(=O)c1cnn(C)c1N 86521906 572954648 /nfs/dbraw/zinc/95/46/48/572954648.db2.gz FGXZPMQTIGERAK-UHFFFAOYSA-N 0 0 183.211 0.222 10 0 ACAERN CCCOCC(=O)C(OC)OC 86522446 572954660 /nfs/dbraw/zinc/95/46/60/572954660.db2.gz YPMLUSQLRRRUQZ-UHFFFAOYSA-N 0 0 176.212 0.601 10 0 ACAERN CC(C)C[C@@H](O)C[C@H](O)CO 238151433 572954661 /nfs/dbraw/zinc/95/46/61/572954661.db2.gz MOYWHUYPJDRLFQ-SFYZADRCSA-N 0 0 162.229 0.137 10 0 ACAERN CCOC[C@H](O)[C@@H](C)OCC 86522950 572954665 /nfs/dbraw/zinc/95/46/65/572954665.db2.gz UAALWACZWHXVIM-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@H](O)[C@@H](C)OCC 86522952 572954671 /nfs/dbraw/zinc/95/46/71/572954671.db2.gz UAALWACZWHXVIM-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN CC(C)COC(=O)[C@H]1NCCS1 238148430 572954687 /nfs/dbraw/zinc/95/46/87/572954687.db2.gz LOGZWWZUTDTZTA-ZETCQYMHSA-N 0 0 189.280 0.848 10 0 ACAERN CC(C)COC(=O)[C@@H]1NCCS1 238147754 572954757 /nfs/dbraw/zinc/95/47/57/572954757.db2.gz LOGZWWZUTDTZTA-SSDOTTSWSA-N 0 0 189.280 0.848 10 0 ACAERN CC(C)COC(=O)[C@@H](O)C(C)(C)O 238147496 572954821 /nfs/dbraw/zinc/95/48/21/572954821.db2.gz LIDZIZHDWQQIQQ-SSDOTTSWSA-N 0 0 190.239 0.317 10 0 ACAERN CC(C)=CCC[C@@](C)(O)C(N)=O 238147829 572954945 /nfs/dbraw/zinc/95/49/45/572954945.db2.gz DOQXIGBBQZAORV-SECBINFHSA-N 0 0 171.240 0.969 10 0 ACAERN COCC[C@H]1CCC[C@@]1([NH3+])C(=O)[O-] 86548358 572954999 /nfs/dbraw/zinc/95/49/99/572954999.db2.gz TYNXCBYTBJMHBT-APPZFPTMSA-N 0 0 187.239 0.605 10 0 ACAERN CC(=O)OC[C@H](CO)C(C)C 238151721 572955017 /nfs/dbraw/zinc/95/50/17/572955017.db2.gz MALIIAWTEOPWPI-QMMMGPOBSA-N 0 0 160.213 0.814 10 0 ACAERN CC(=O)OCC[C@H](O)CCCO 238148905 572955061 /nfs/dbraw/zinc/95/50/61/572955061.db2.gz ADJHOMWAFCUXEI-MRVPVSSYSA-N 0 0 176.212 0.073 10 0 ACAERN CC(C)COC(=O)[C@H](O)C(C)(C)O 238148231 572955071 /nfs/dbraw/zinc/95/50/71/572955071.db2.gz LIDZIZHDWQQIQQ-ZETCQYMHSA-N 0 0 190.239 0.317 10 0 ACAERN CC(C)=CCC[C@](C)(O)C(N)=O 238150052 572955317 /nfs/dbraw/zinc/95/53/17/572955317.db2.gz DOQXIGBBQZAORV-VIFPVBQESA-N 0 0 171.240 0.969 10 0 ACAERN CC(C)[C@H](C[NH3+])[C@@H](O)CC(=O)[O-] 238153013 572955324 /nfs/dbraw/zinc/95/53/24/572955324.db2.gz TXLHUFCNGVCGKH-BQBZGAKWSA-N 0 0 175.228 0.053 10 0 ACAERN CC(C)[C@@H](C[NH3+])[C@@H](O)CC(=O)[O-] 238149613 572955410 /nfs/dbraw/zinc/95/54/10/572955410.db2.gz TXLHUFCNGVCGKH-RQJHMYQMSA-N 0 0 175.228 0.053 10 0 ACAERN COC1CC(C(=O)[O-])([NH+](C)C)C1 234641462 572955420 /nfs/dbraw/zinc/95/54/20/572955420.db2.gz GAHAEXLROKZYNK-UHFFFAOYSA-N 0 0 173.212 0.180 10 0 ACAERN COCC[C@@H]1CCC[C@]1([NH3+])C(=O)[O-] 86548355 572955530 /nfs/dbraw/zinc/95/55/30/572955530.db2.gz TYNXCBYTBJMHBT-IONNQARKSA-N 0 0 187.239 0.605 10 0 ACAERN CC(=O)OC[C@@H](O)COCC(C)C 238152924 572955553 /nfs/dbraw/zinc/95/55/53/572955553.db2.gz OHKMNUPDLLNDJN-VIFPVBQESA-N 0 0 190.239 0.583 10 0 ACAERN CC(C)CN1C[C@H](CCO)CC1=O 238152936 572955684 /nfs/dbraw/zinc/95/56/84/572955684.db2.gz OMBCLTGIUZPUAE-SECBINFHSA-N 0 0 185.267 0.873 10 0 ACAERN CC(C)COCc1cc(=O)[nH]c(N)n1 238153278 572955760 /nfs/dbraw/zinc/95/57/60/572955760.db2.gz PKAGIQMOJLFUOE-UHFFFAOYSA-N 0 0 197.238 0.937 10 0 ACAERN CC(=O)OCCc1ccc(=O)[nH]c1C 238149832 572955794 /nfs/dbraw/zinc/95/57/94/572955794.db2.gz YWMBGIRKNTZTGC-UHFFFAOYSA-N 0 0 195.218 0.789 10 0 ACAERN CC(C)CN1C[C@@H](CCO)CC1=O 238152411 572955844 /nfs/dbraw/zinc/95/58/44/572955844.db2.gz OMBCLTGIUZPUAE-VIFPVBQESA-N 0 0 185.267 0.873 10 0 ACAERN CC(C)COC(=O)c1[nH]cnc1N 238149071 572955928 /nfs/dbraw/zinc/95/59/28/572955928.db2.gz WRLHHICGQHGONY-UHFFFAOYSA-N 0 0 183.211 0.805 10 0 ACAERN CC(C)CO[C@H](CO)C(C)(C)O 238155866 572955959 /nfs/dbraw/zinc/95/59/59/572955959.db2.gz KTXIDGYTPYVWLG-MRVPVSSYSA-N 0 0 176.256 0.791 10 0 ACAERN CC(C)C[C@H](C(=O)[O-])[C@@H](O)[C@@H](C)[NH3+] 238154414 572955983 /nfs/dbraw/zinc/95/59/83/572955983.db2.gz YTFSPXOMOYKSCS-CSMHCCOUSA-N 0 0 189.255 0.441 10 0 ACAERN CO[C@@H](C)[C@@H](O)COC(C)C 86575631 572958765 /nfs/dbraw/zinc/95/87/65/572958765.db2.gz PCMNODRGVFBNIS-YUMQZZPRSA-N 0 0 162.229 0.807 10 0 ACAERN CC(C)[C@@H](C[NH3+])[C@H](O)CC(=O)[O-] 238149650 572956039 /nfs/dbraw/zinc/95/60/39/572956039.db2.gz TXLHUFCNGVCGKH-RNFRBKRXSA-N 0 0 175.228 0.053 10 0 ACAERN CC(C)=CC[C@@H](O)[C@@](C)(O)CCO 238154763 572956041 /nfs/dbraw/zinc/95/60/41/572956041.db2.gz TYTJRBXUSGSNGG-ZJUUUORDSA-N 0 0 188.267 0.837 10 0 ACAERN CC(C)[C@H](C[NH3+])[C@H](O)CC(=O)[O-] 238153048 572956051 /nfs/dbraw/zinc/95/60/51/572956051.db2.gz TXLHUFCNGVCGKH-NKWVEPMBSA-N 0 0 175.228 0.053 10 0 ACAERN CC(C)CO[C@@H](CO)C(C)(C)O 238154339 572956055 /nfs/dbraw/zinc/95/60/55/572956055.db2.gz KTXIDGYTPYVWLG-QMMMGPOBSA-N 0 0 176.256 0.791 10 0 ACAERN CC(C)C[C@H](C(=O)[O-])[C@H](O)[C@@H](C)[NH3+] 238154804 572956124 /nfs/dbraw/zinc/95/61/24/572956124.db2.gz YTFSPXOMOYKSCS-GJMOJQLCSA-N 0 0 189.255 0.441 10 0 ACAERN CC(=O)OC[C@@H]1CC(CCO)=NO1 238154743 572956158 /nfs/dbraw/zinc/95/61/58/572956158.db2.gz SZEXEHWAQWCLGQ-QMMMGPOBSA-N 0 0 187.195 0.077 10 0 ACAERN CC(C)COCCC[C@@H](O)CO 238150819 572956261 /nfs/dbraw/zinc/95/62/61/572956261.db2.gz NWAAMJJOCUSSGH-SECBINFHSA-N 0 0 176.256 0.792 10 0 ACAERN CC(=O)OC[C@H](O)[C@H](O)CC(C)C 238152078 572956284 /nfs/dbraw/zinc/95/62/84/572956284.db2.gz YNHHUCRDCIBVAK-BDAKNGLRSA-N 0 0 190.239 0.317 10 0 ACAERN CC(C)COCCC[C@H](O)CO 238150840 572956352 /nfs/dbraw/zinc/95/63/52/572956352.db2.gz NWAAMJJOCUSSGH-VIFPVBQESA-N 0 0 176.256 0.792 10 0 ACAERN CC(C)CO[C@@H](CO)CCO 238154373 572956357 /nfs/dbraw/zinc/95/63/57/572956357.db2.gz LGCJDRWSEWPTCQ-MRVPVSSYSA-N 0 0 162.229 0.402 10 0 ACAERN CC(C)C[C@@H](O)CCC(N)=O 238150893 572956363 /nfs/dbraw/zinc/95/63/63/572956363.db2.gz XQLFGDAJTIGGMQ-ZETCQYMHSA-N 0 0 159.229 0.659 10 0 ACAERN CC(C)COCc1c[nH]c(=O)[nH]c1=O 238153165 572956390 /nfs/dbraw/zinc/95/63/90/572956390.db2.gz YXKRKAFMTXCXIS-UHFFFAOYSA-N 0 0 198.222 0.236 10 0 ACAERN CC(C)CCN(C)c1ncnc(N)n1 238153149 572956437 /nfs/dbraw/zinc/95/64/37/572956437.db2.gz YYAGZVUDHSACNI-UHFFFAOYSA-N 0 0 195.270 0.936 10 0 ACAERN CC(C)=CCC[C@](O)(CO)CCO 238150448 572956559 /nfs/dbraw/zinc/95/65/59/572956559.db2.gz OPYSKQLNSDFKTC-SNVBAGLBSA-N 0 0 188.267 0.839 10 0 ACAERN CC(C)=CC[C@@H](O)[C@](C)(O)CCO 238154790 572956592 /nfs/dbraw/zinc/95/65/92/572956592.db2.gz TYTJRBXUSGSNGG-NXEZZACHSA-N 0 0 188.267 0.837 10 0 ACAERN CC(=O)OC[C@H](O)COCC(C)C 238152213 572956608 /nfs/dbraw/zinc/95/66/08/572956608.db2.gz OHKMNUPDLLNDJN-SECBINFHSA-N 0 0 190.239 0.583 10 0 ACAERN COCC[C@H]1CCC[C@]1([NH3+])C(=O)[O-] 86548356 572956609 /nfs/dbraw/zinc/95/66/09/572956609.db2.gz TYNXCBYTBJMHBT-VXNVDRBHSA-N 0 0 187.239 0.605 10 0 ACAERN CNC=S 58650983 572956694 /nfs/dbraw/zinc/95/66/94/572956694.db2.gz YGQNFDNQDVKVAW-UHFFFAOYSA-N 0 0 75.136 0.163 10 0 in-vitro ACAERN CC1[C@@H](C)NC(=S)N[C@@H]1C 208240014 572956962 /nfs/dbraw/zinc/95/69/62/572956962.db2.gz YYAQQBMUMXKURS-PHDIDXHHSA-N 0 0 158.270 0.877 10 0 ACAERN NC(=O)c1cccn1[C@H]1C=C[C@@H](O)C1 208284312 572956968 /nfs/dbraw/zinc/95/69/68/572956968.db2.gz GOQJRBGYNVYAAB-JGVFFNPUSA-N 0 0 192.218 0.449 10 0 ACAERN CC(C)C[C@H]1OCCN1CCO 238156451 572956972 /nfs/dbraw/zinc/95/69/72/572956972.db2.gz QYSLUZJGXYPZCA-SECBINFHSA-N 0 0 173.256 0.683 10 0 ACAERN [NH3+]CCN1CCC(CC(=O)[O-])CC1 86573398 572957085 /nfs/dbraw/zinc/95/70/85/572957085.db2.gz YEKQRFZDZXIHAL-UHFFFAOYSA-N 0 0 186.255 0.132 10 0 ACAERN NC(=O)c1cccn1[C@@H]1C=C[C@H](O)C1 208284395 572957143 /nfs/dbraw/zinc/95/71/43/572957143.db2.gz GOQJRBGYNVYAAB-SFYZADRCSA-N 0 0 192.218 0.449 10 0 ACAERN CC(C)CNC(=O)CCCON 238156276 572957239 /nfs/dbraw/zinc/95/72/39/572957239.db2.gz FUWIXFICGOZZBD-UHFFFAOYSA-N 0 0 174.244 0.429 10 0 ACAERN CC(C)[C@H](CO)[C@@H](C)[C@@](C)(O)CO 238155932 572957950 /nfs/dbraw/zinc/95/79/50/572957950.db2.gz DACQXNUSGYIWQM-UTLUCORTSA-N 0 0 190.283 0.630 10 0 ACAERN O=C([O-])Cn1cccc1[C@H]1CCC[NH2+]1 713796457 572957335 /nfs/dbraw/zinc/95/73/35/572957335.db2.gz OTHZNZYOOCQPON-MRVPVSSYSA-N 0 0 194.234 0.997 10 0 ACAERN CC(C)=CC[C@@](O)(CO)CCO 238156179 572957337 /nfs/dbraw/zinc/95/73/37/572957337.db2.gz DOZDYVRZLWARNM-VIFPVBQESA-N 0 0 174.240 0.449 10 0 ACAERN O=C1CO[C@H]1[C@H](O)c1ccccc1 208310267 572957451 /nfs/dbraw/zinc/95/74/51/572957451.db2.gz QIJGQXLTJBQPSU-NXEZZACHSA-N 0 0 178.187 0.688 10 0 ACAERN CC(C)=CC[C@](O)(CO)CCO 238158207 572957510 /nfs/dbraw/zinc/95/75/10/572957510.db2.gz DOZDYVRZLWARNM-SECBINFHSA-N 0 0 174.240 0.449 10 0 ACAERN C[C@H]1CNC(=S)N[C@@H]1C 208240133 572957545 /nfs/dbraw/zinc/95/75/45/572957545.db2.gz ACTKBHGUKLKAFE-CRCLSJGQSA-N 0 0 144.243 0.489 10 0 ACAERN C[C@H](CO)CC(=O)N(C)C 208228145 572957602 /nfs/dbraw/zinc/95/76/02/572957602.db2.gz ZXUPESYOVWTLSM-LURJTMIESA-N 0 0 145.202 0.093 10 0 ACAERN O=C1CO[C@H]1[C@@H](O)c1ccccc1 208310304 572957616 /nfs/dbraw/zinc/95/76/16/572957616.db2.gz QIJGQXLTJBQPSU-VHSXEESVSA-N 0 0 178.187 0.688 10 0 ACAERN O=C([O-])Cn1cccc1[C@@H]1CCC[NH2+]1 713796460 572957619 /nfs/dbraw/zinc/95/76/19/572957619.db2.gz OTHZNZYOOCQPON-QMMMGPOBSA-N 0 0 194.234 0.997 10 0 ACAERN CC[C@]1(C(N)=O)C(=O)CC[C@]2(C)O[C@@H]21 208275457 572957636 /nfs/dbraw/zinc/95/76/36/572957636.db2.gz VUMBOGYAZYXPSN-HGNGGELXSA-N 0 0 197.234 0.389 10 0 ACAERN CC(C)[C@H](CO)[C@H](C)[C@@](C)(O)CO 238156046 572957648 /nfs/dbraw/zinc/95/76/48/572957648.db2.gz DACQXNUSGYIWQM-GUBZILKMSA-N 0 0 190.283 0.630 10 0 ACAERN CC(=O)[C@@H](O)[C@H](O)CC(C)(C)C 238158181 572957666 /nfs/dbraw/zinc/95/76/66/572957666.db2.gz COBNFYXHZZNKFD-HTQZYQBOSA-N 0 0 174.240 0.733 10 0 ACAERN CC(C)=CC[C@H](O)[C@](C)(O)CCO 238157290 572957926 /nfs/dbraw/zinc/95/79/26/572957926.db2.gz TYTJRBXUSGSNGG-VHSXEESVSA-N 0 0 188.267 0.837 10 0 ACAERN CC(C)=CC[C@H](O)[C@@](C)(O)CCO 238157271 572957960 /nfs/dbraw/zinc/95/79/60/572957960.db2.gz TYTJRBXUSGSNGG-UWVGGRQHSA-N 0 0 188.267 0.837 10 0 ACAERN CC(=O)OC[C@@H](CO)C(C)C 238154866 572957976 /nfs/dbraw/zinc/95/79/76/572957976.db2.gz MALIIAWTEOPWPI-MRVPVSSYSA-N 0 0 160.213 0.814 10 0 ACAERN CC(=O)[C@@H](O)[C@@H](O)CC(C)(C)C 238155927 572958001 /nfs/dbraw/zinc/95/80/01/572958001.db2.gz COBNFYXHZZNKFD-JGVFFNPUSA-N 0 0 174.240 0.733 10 0 ACAERN CC1[C@H](C)NC(=S)N[C@H]1C 208240050 572958004 /nfs/dbraw/zinc/95/80/04/572958004.db2.gz YYAQQBMUMXKURS-WDSKDSINSA-N 0 0 158.270 0.877 10 0 ACAERN C=CNC(=O)CCC(=O)NCC(C)C 238156173 572958027 /nfs/dbraw/zinc/95/80/27/572958027.db2.gz LDYDUSKPPJSONN-UHFFFAOYSA-N 0 0 198.266 0.799 10 0 ACAERN CC(C)CNC(=O)C(C)(C)CON 238155820 572958041 /nfs/dbraw/zinc/95/80/41/572958041.db2.gz GUULSHFULSXIOZ-UHFFFAOYSA-N 0 0 188.271 0.675 10 0 ACAERN CO[C@@H](C)[C@H](O)Cc1cnn(C)c1 86574922 572958064 /nfs/dbraw/zinc/95/80/64/572958064.db2.gz XSRYKOOEXZMZHH-IONNQARKSA-N 0 0 184.239 0.358 10 0 ACAERN CCn1ccnc1[C@H](O)[C@H](C)OC 86574869 572958089 /nfs/dbraw/zinc/95/80/89/572958089.db2.gz OEUCFXYMVRKFHW-JGVFFNPUSA-N 0 0 184.239 0.971 10 0 ACAERN CCn1nccc1[C@H](O)[C@@H](C)OC 86575242 572958096 /nfs/dbraw/zinc/95/80/96/572958096.db2.gz AQEQONFPFWJFJZ-VXNVDRBHSA-N 0 0 184.239 0.971 10 0 ACAERN CC(=O)[C@@H](O)CC(=O)C(C)(C)C 238155286 572958097 /nfs/dbraw/zinc/95/80/97/572958097.db2.gz QBKBPCFTHZNCMJ-ZETCQYMHSA-N 0 0 172.224 0.942 10 0 ACAERN CO[C@H](C)[C@H](O)Cc1ccnc(N)c1 86575450 572958102 /nfs/dbraw/zinc/95/81/02/572958102.db2.gz JOOZSFSDTRJDJJ-VXNVDRBHSA-N 0 0 196.250 0.602 10 0 ACAERN C[C@@H]1C=C[C@H]2CC(=O)[C@@H](O1)O2 208309580 572958111 /nfs/dbraw/zinc/95/81/11/572958111.db2.gz ZOGBDPOPPCJBJE-CHKWXVPMSA-N 0 0 154.165 0.645 10 0 ACAERN CCCOC[C@@H](O)[C@H](C)OC 86575628 572958271 /nfs/dbraw/zinc/95/82/71/572958271.db2.gz BQDWKRUDICOUPX-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN CO[C@@H](C)C(=O)Cc1ccnc(N)c1 86574540 572958123 /nfs/dbraw/zinc/95/81/23/572958123.db2.gz RAZZPPFOMCFJEI-ZETCQYMHSA-N 0 0 194.234 0.810 10 0 ACAERN CCn1ncnc1CC(=O)[C@@H](C)OC 86574719 572958149 /nfs/dbraw/zinc/95/81/49/572958149.db2.gz OIFWUDOXCOJDTD-SSDOTTSWSA-N 0 0 197.238 0.445 10 0 ACAERN CCNCc1nc([C@@H](C)OC)no1 86574110 572958165 /nfs/dbraw/zinc/95/81/65/572958165.db2.gz DMRQMFKFEBBOCK-ZCFIWIBFSA-N 0 0 185.227 0.887 10 0 ACAERN CCn1cc(C[C@H](O)[C@@H](C)OC)cn1 86575441 572958274 /nfs/dbraw/zinc/95/82/74/572958274.db2.gz CMHHFKADQXOGMF-SCZZXKLOSA-N 0 0 198.266 0.841 10 0 ACAERN CC(C)CO[C@H](CO)CCO 238155894 572958232 /nfs/dbraw/zinc/95/82/32/572958232.db2.gz LGCJDRWSEWPTCQ-QMMMGPOBSA-N 0 0 162.229 0.402 10 0 ACAERN CCn1cc(C[C@@H](O)[C@@H](C)OC)cn1 86575442 572958281 /nfs/dbraw/zinc/95/82/81/572958281.db2.gz CMHHFKADQXOGMF-PSASIEDQSA-N 0 0 198.266 0.841 10 0 ACAERN CO[C@H](C)[C@@H](O)Cc1cnn(C)c1 86574925 572958248 /nfs/dbraw/zinc/95/82/48/572958248.db2.gz XSRYKOOEXZMZHH-APPZFPTMSA-N 0 0 184.239 0.358 10 0 ACAERN CO[C@@H](C)[C@H](O)Cc1cc(C)nn1C 86575169 572958252 /nfs/dbraw/zinc/95/82/52/572958252.db2.gz SRKHNLOOFREFFD-WCBMZHEXSA-N 0 0 198.266 0.667 10 0 ACAERN CO[C@@H](C)[C@H](O)COC(C)C 86575632 572958302 /nfs/dbraw/zinc/95/83/02/572958302.db2.gz PCMNODRGVFBNIS-JGVFFNPUSA-N 0 0 162.229 0.807 10 0 ACAERN CO[C@@H](C)[C@@H](O)Cc1ccnc(N)c1 86575451 572958315 /nfs/dbraw/zinc/95/83/15/572958315.db2.gz JOOZSFSDTRJDJJ-CBAPKCEASA-N 0 0 196.250 0.602 10 0 ACAERN CO[C@@H](C)[C@@H](O)Cc1cc(C)nn1C 86575168 572958319 /nfs/dbraw/zinc/95/83/19/572958319.db2.gz SRKHNLOOFREFFD-WPRPVWTQSA-N 0 0 198.266 0.667 10 0 ACAERN CO[C@@H](C)C(=O)Cc1cccnc1N 86574658 572958320 /nfs/dbraw/zinc/95/83/20/572958320.db2.gz FCLNNHQEVXODRW-ZETCQYMHSA-N 0 0 194.234 0.810 10 0 ACAERN Cc1c[nH]c([C@H]([NH3+])C(=O)[O-])c1C 713796964 572958336 /nfs/dbraw/zinc/95/83/36/572958336.db2.gz QRDLSJHUWPJXLW-LURJTMIESA-N 0 0 168.196 0.716 10 0 ACAERN CC(C)C[C@](O)(CO)CCO 238163805 572958344 /nfs/dbraw/zinc/95/83/44/572958344.db2.gz NCXJGADSMFDNHV-QMMMGPOBSA-N 0 0 162.229 0.138 10 0 ACAERN CCn1nccc1[C@@H](O)[C@H](C)OC 86575245 572958397 /nfs/dbraw/zinc/95/83/97/572958397.db2.gz AQEQONFPFWJFJZ-CBAPKCEASA-N 0 0 184.239 0.971 10 0 ACAERN CCCOC[C@@H](O)[C@@H](C)OC 86575626 572958407 /nfs/dbraw/zinc/95/84/07/572958407.db2.gz BQDWKRUDICOUPX-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN CCCOC[C@H](O)[C@@H](C)OC 86575625 572958415 /nfs/dbraw/zinc/95/84/15/572958415.db2.gz BQDWKRUDICOUPX-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CC(C)C[C@]([NH3+])(CCO)C(=O)[O-] 238163434 572958422 /nfs/dbraw/zinc/95/84/22/572958422.db2.gz HQLLDGVVWFNQCT-MRVPVSSYSA-N 0 0 175.228 0.197 10 0 ACAERN CC(C)CCc1nnc(CO)[nH]1 86560086 572960631 /nfs/dbraw/zinc/96/06/31/572960631.db2.gz TYHRWWBYPCJNMC-UHFFFAOYSA-N 0 0 169.228 0.886 10 0 ACAERN Cc1c[nH]c([C@@H]([NH3+])C(=O)[O-])c1C 713796974 572958518 /nfs/dbraw/zinc/95/85/18/572958518.db2.gz QRDLSJHUWPJXLW-ZCFIWIBFSA-N 0 0 168.196 0.716 10 0 ACAERN CCn1ccnc1[C@@H](O)[C@@H](C)OC 86574868 572958577 /nfs/dbraw/zinc/95/85/77/572958577.db2.gz OEUCFXYMVRKFHW-SFYZADRCSA-N 0 0 184.239 0.971 10 0 ACAERN CCn1ncnc1C[C@@H](O)[C@H](C)OC 86575261 572958546 /nfs/dbraw/zinc/95/85/46/572958546.db2.gz WYOTWCUOZHVCMH-JGVFFNPUSA-N 0 0 199.254 0.236 10 0 ACAERN CCn1cc([C@H](O)[C@@H](C)OC)cn1 86574855 572958548 /nfs/dbraw/zinc/95/85/48/572958548.db2.gz VQGRLEDVWDJHLF-VXNVDRBHSA-N 0 0 184.239 0.971 10 0 ACAERN CO[C@H](C)[C@H](O)COC(C)C 86575630 572958587 /nfs/dbraw/zinc/95/85/87/572958587.db2.gz PCMNODRGVFBNIS-HTQZYQBOSA-N 0 0 162.229 0.807 10 0 ACAERN COCc1cc(=O)[nH]c([C@H](C)OC)n1 86574268 572958648 /nfs/dbraw/zinc/95/86/48/572958648.db2.gz XASBIMQXLYYTLK-LURJTMIESA-N 0 0 198.222 0.624 10 0 ACAERN CO[C@H](C)[C@@H](O)COC(C)C 86575629 572958679 /nfs/dbraw/zinc/95/86/79/572958679.db2.gz PCMNODRGVFBNIS-SFYZADRCSA-N 0 0 162.229 0.807 10 0 ACAERN CO[C@H](C)C(=O)Cc1cc(C)nn1C 86574813 572958687 /nfs/dbraw/zinc/95/86/87/572958687.db2.gz BDLQLYXMLATZRM-MRVPVSSYSA-N 0 0 196.250 0.875 10 0 ACAERN CO[C@H](C)[C@H](O)Cc1cnn(C)c1 86574923 572958737 /nfs/dbraw/zinc/95/87/37/572958737.db2.gz XSRYKOOEXZMZHH-VXNVDRBHSA-N 0 0 184.239 0.358 10 0 ACAERN CO[C@@H](C)[C@H](O)Cc1cccnc1N 86575346 572958747 /nfs/dbraw/zinc/95/87/47/572958747.db2.gz JLQMDGQXJUMMQZ-IONNQARKSA-N 0 0 196.250 0.602 10 0 ACAERN CO[C@H](C)C(=O)Cc1cnn(C)c1 86574633 572958754 /nfs/dbraw/zinc/95/87/54/572958754.db2.gz CIFCOMOZSXEIIM-SSDOTTSWSA-N 0 0 182.223 0.567 10 0 ACAERN CO[C@H](C)[C@H](O)Cc1cccnc1N 86575347 572958757 /nfs/dbraw/zinc/95/87/57/572958757.db2.gz JLQMDGQXJUMMQZ-VXNVDRBHSA-N 0 0 196.250 0.602 10 0 ACAERN CO[C@H](C)[C@@H](O)Cc1cccnc1N 86575349 572958774 /nfs/dbraw/zinc/95/87/74/572958774.db2.gz JLQMDGQXJUMMQZ-APPZFPTMSA-N 0 0 196.250 0.602 10 0 ACAERN CO[C@H](C)C(=O)Cc1ccnc(N)c1 86574541 572958809 /nfs/dbraw/zinc/95/88/09/572958809.db2.gz RAZZPPFOMCFJEI-SSDOTTSWSA-N 0 0 194.234 0.810 10 0 ACAERN CCn1ncnc1C[C@@H](O)[C@@H](C)OC 86575259 572958812 /nfs/dbraw/zinc/95/88/12/572958812.db2.gz WYOTWCUOZHVCMH-HTQZYQBOSA-N 0 0 199.254 0.236 10 0 ACAERN CCn1cc([C@@H](O)[C@@H](C)OC)cn1 86574856 572958817 /nfs/dbraw/zinc/95/88/17/572958817.db2.gz VQGRLEDVWDJHLF-APPZFPTMSA-N 0 0 184.239 0.971 10 0 ACAERN CO[C@H](C)[C@H](O)Cc1cc(C)nn1C 86575167 572958821 /nfs/dbraw/zinc/95/88/21/572958821.db2.gz SRKHNLOOFREFFD-PSASIEDQSA-N 0 0 198.266 0.667 10 0 ACAERN CO[C@@H](C)[C@@H](O)Cc1cnn(C)c1 86574924 572958822 /nfs/dbraw/zinc/95/88/22/572958822.db2.gz XSRYKOOEXZMZHH-CBAPKCEASA-N 0 0 184.239 0.358 10 0 ACAERN CCNCc1nc([C@H](C)OC)no1 86574111 572958833 /nfs/dbraw/zinc/95/88/33/572958833.db2.gz DMRQMFKFEBBOCK-LURJTMIESA-N 0 0 185.227 0.887 10 0 ACAERN CCn1ncnc1C[C@H](O)[C@@H](C)OC 86575258 572958847 /nfs/dbraw/zinc/95/88/47/572958847.db2.gz WYOTWCUOZHVCMH-SFYZADRCSA-N 0 0 199.254 0.236 10 0 ACAERN CCn1cc([C@@H](O)[C@H](C)OC)cn1 86574858 572958878 /nfs/dbraw/zinc/95/88/78/572958878.db2.gz VQGRLEDVWDJHLF-CBAPKCEASA-N 0 0 184.239 0.971 10 0 ACAERN CCn1cc(C[C@@H](O)[C@H](C)OC)cn1 86575444 572958905 /nfs/dbraw/zinc/95/89/05/572958905.db2.gz CMHHFKADQXOGMF-WCBMZHEXSA-N 0 0 198.266 0.841 10 0 ACAERN CCn1nccc1[C@@H](O)[C@@H](C)OC 86575243 572958919 /nfs/dbraw/zinc/95/89/19/572958919.db2.gz AQEQONFPFWJFJZ-APPZFPTMSA-N 0 0 184.239 0.971 10 0 ACAERN CCn1ccnc1[C@H](O)[C@@H](C)OC 86574867 572958931 /nfs/dbraw/zinc/95/89/31/572958931.db2.gz OEUCFXYMVRKFHW-HTQZYQBOSA-N 0 0 184.239 0.971 10 0 ACAERN CO[C@H](C)C(=O)Cc1cccnc1N 86574659 572958936 /nfs/dbraw/zinc/95/89/36/572958936.db2.gz FCLNNHQEVXODRW-SSDOTTSWSA-N 0 0 194.234 0.810 10 0 ACAERN CO[C@@H](C)[C@@H](O)Cc1cccnc1N 86575348 572958946 /nfs/dbraw/zinc/95/89/46/572958946.db2.gz JLQMDGQXJUMMQZ-CBAPKCEASA-N 0 0 196.250 0.602 10 0 ACAERN CO[C@@H](C)C(=O)Cc1cc(C)nn1C 86574814 572958960 /nfs/dbraw/zinc/95/89/60/572958960.db2.gz BDLQLYXMLATZRM-QMMMGPOBSA-N 0 0 196.250 0.875 10 0 ACAERN CC(C)N(CO)C(=S)SCO 238165119 572958963 /nfs/dbraw/zinc/95/89/63/572958963.db2.gz VHIVRCKYDRYXGY-UHFFFAOYSA-N 0 0 195.309 0.615 10 0 ACAERN CCn1ncnc1C[C@H](O)[C@H](C)OC 86575260 572958985 /nfs/dbraw/zinc/95/89/85/572958985.db2.gz WYOTWCUOZHVCMH-YUMQZZPRSA-N 0 0 199.254 0.236 10 0 ACAERN COCc1cc(=O)[nH]c([C@@H](C)OC)n1 86574269 572958994 /nfs/dbraw/zinc/95/89/94/572958994.db2.gz XASBIMQXLYYTLK-ZCFIWIBFSA-N 0 0 198.222 0.624 10 0 ACAERN Cc1nnnn1[C@@H](CC(C)C)C(N)=O 238164717 572960505 /nfs/dbraw/zinc/96/05/05/572960505.db2.gz HCRZOTOWIXGFTC-ZETCQYMHSA-N 0 0 197.242 0.054 10 0 ACAERN CCn1ncnc1CC(=O)[C@H](C)OC 86574720 572959075 /nfs/dbraw/zinc/95/90/75/572959075.db2.gz OIFWUDOXCOJDTD-ZETCQYMHSA-N 0 0 197.238 0.445 10 0 ACAERN CCn1cc([C@H](O)[C@H](C)OC)cn1 86574857 572959095 /nfs/dbraw/zinc/95/90/95/572959095.db2.gz VQGRLEDVWDJHLF-IONNQARKSA-N 0 0 184.239 0.971 10 0 ACAERN CO[C@@H](C)C(=O)Cc1cnn(C)c1 86574632 572959016 /nfs/dbraw/zinc/95/90/16/572959016.db2.gz CIFCOMOZSXEIIM-ZETCQYMHSA-N 0 0 182.223 0.567 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cc(F)ccc1N 76186873 572962340 /nfs/dbraw/zinc/96/23/40/572962340.db2.gz MSVGTNHAMLXULH-MRVPVSSYSA-N 0 0 198.197 0.753 10 0 ACAERN CCn1nccc1[C@H](O)[C@H](C)OC 86575244 572959099 /nfs/dbraw/zinc/95/90/99/572959099.db2.gz AQEQONFPFWJFJZ-IONNQARKSA-N 0 0 184.239 0.971 10 0 ACAERN CCn1ccnc1[C@@H](O)[C@H](C)OC 86574870 572959130 /nfs/dbraw/zinc/95/91/30/572959130.db2.gz OEUCFXYMVRKFHW-YUMQZZPRSA-N 0 0 184.239 0.971 10 0 ACAERN CO[C@@H](C)[C@H](O)Cc1ccnc(N)c1 86575449 572959150 /nfs/dbraw/zinc/95/91/50/572959150.db2.gz JOOZSFSDTRJDJJ-IONNQARKSA-N 0 0 196.250 0.602 10 0 ACAERN CCCOC[C@H](O)[C@H](C)OC 86575627 572959217 /nfs/dbraw/zinc/95/92/17/572959217.db2.gz BQDWKRUDICOUPX-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN CO[C@H](C)[C@@H](O)Cc1ccnc(N)c1 86575452 572959237 /nfs/dbraw/zinc/95/92/37/572959237.db2.gz JOOZSFSDTRJDJJ-APPZFPTMSA-N 0 0 196.250 0.602 10 0 ACAERN CO[C@H](C)[C@@H](O)Cc1cc(C)nn1C 86575166 572959270 /nfs/dbraw/zinc/95/92/70/572959270.db2.gz SRKHNLOOFREFFD-SCZZXKLOSA-N 0 0 198.266 0.667 10 0 ACAERN CCn1cc(C[C@H](O)[C@H](C)OC)cn1 86575443 572959335 /nfs/dbraw/zinc/95/93/35/572959335.db2.gz CMHHFKADQXOGMF-WPRPVWTQSA-N 0 0 198.266 0.841 10 0 ACAERN CC(C)C[C@@]([NH3+])(CCO)C(=O)[O-] 238168161 572959380 /nfs/dbraw/zinc/95/93/80/572959380.db2.gz HQLLDGVVWFNQCT-QMMMGPOBSA-N 0 0 175.228 0.197 10 0 ACAERN CC(C)(CCC(N)=O)CCC(N)=O 238165751 572959527 /nfs/dbraw/zinc/95/95/27/572959527.db2.gz HWIPPVFWIDUGBW-UHFFFAOYSA-N 0 0 186.255 0.544 10 0 ACAERN CC(C)(C)[C@@](O)(CO)CCCO 238164747 572960548 /nfs/dbraw/zinc/96/05/48/572960548.db2.gz SKCFGLGGHAQWOM-VIFPVBQESA-N 0 0 176.256 0.528 10 0 ACAERN CCC(CC)NS(=O)(=O)CCO 86551210 572959659 /nfs/dbraw/zinc/95/96/59/572959659.db2.gz JKERYOFJQCOCAQ-UHFFFAOYSA-N 0 0 195.284 0.087 10 0 ACAERN C[C@H](CO)C[NH2+]CC(C)(C)C(=O)[O-] 86594470 572959683 /nfs/dbraw/zinc/95/96/83/572959683.db2.gz DYTKUSTZNNJSED-ZETCQYMHSA-N 0 0 189.255 0.315 10 0 ACAERN CN[C@@H](C(=O)OC)c1cnn(C)c1C 86552360 572959718 /nfs/dbraw/zinc/95/97/18/572959718.db2.gz NQWINQUKXKHPEH-MRVPVSSYSA-N 0 0 197.238 0.162 10 0 ACAERN CSC1=N[C@@H](CO)CC1 208381126 572959791 /nfs/dbraw/zinc/95/97/91/572959791.db2.gz ZIHULPVBTYDBDG-RXMQYKEDSA-N 0 0 145.227 0.903 10 0 ACAERN CCOC[C@@H](C)OC(=O)COC 169235616 572959807 /nfs/dbraw/zinc/95/98/07/572959807.db2.gz RXLPKTKEPDSGRC-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN CC(C)(O)C[NH2+]CC(C)(C)C(=O)[O-] 86594479 572959838 /nfs/dbraw/zinc/95/98/38/572959838.db2.gz XATRQCCHWCBNNR-UHFFFAOYSA-N 0 0 189.255 0.458 10 0 ACAERN CC(=O)OC[C@H]1CC(CCO)=NO1 238164997 572959865 /nfs/dbraw/zinc/95/98/65/572959865.db2.gz SZEXEHWAQWCLGQ-MRVPVSSYSA-N 0 0 187.195 0.077 10 0 ACAERN CC(C)SCc1nc(CO)n[nH]1 86560129 572959899 /nfs/dbraw/zinc/95/98/99/572959899.db2.gz KYZLSANADZACMT-UHFFFAOYSA-N 0 0 187.268 0.939 10 0 ACAERN CC(C)C[C@@H]1OCCN1CCO 238162868 572960000 /nfs/dbraw/zinc/96/00/00/572960000.db2.gz QYSLUZJGXYPZCA-VIFPVBQESA-N 0 0 173.256 0.683 10 0 ACAERN CCC[C@@H](C)NS(=O)(=O)CCO 86551224 572960010 /nfs/dbraw/zinc/96/00/10/572960010.db2.gz OTNIZRQCFKEZJD-SSDOTTSWSA-N 0 0 195.284 0.087 10 0 ACAERN CC(C)(C)[C@H](C[NH3+])OS(=O)(=O)[O-] 238168497 572960078 /nfs/dbraw/zinc/96/00/78/572960078.db2.gz CMBLLQRGGHUZSC-YFKPBYRVSA-N 0 0 197.256 0.179 10 0 ACAERN CONCC(C)(C)C(=O)OC 86594463 572960142 /nfs/dbraw/zinc/96/01/42/572960142.db2.gz XEERFKPGUJHBRG-UHFFFAOYSA-N 0 0 161.201 0.337 10 0 ACAERN C[C@@H](O)CC[NH2+]CC(C)(C)C(=O)[O-] 86594450 572960268 /nfs/dbraw/zinc/96/02/68/572960268.db2.gz GWNGXFFGVTXPJN-SSDOTTSWSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@@H](O)C[N@H+](C)CC(C)(C)C(=O)[O-] 86594921 572960392 /nfs/dbraw/zinc/96/03/92/572960392.db2.gz KSZNSJWGBSFTIM-SSDOTTSWSA-N 0 0 189.255 0.410 10 0 ACAERN CCC[C@H](C)NS(=O)(=O)CCO 86551225 572960438 /nfs/dbraw/zinc/96/04/38/572960438.db2.gz OTNIZRQCFKEZJD-ZETCQYMHSA-N 0 0 195.284 0.087 10 0 ACAERN CC(=O)OC[C@@H]1C(=O)C[C@@H]1CF 238168294 572960459 /nfs/dbraw/zinc/96/04/59/572960459.db2.gz HEXFUFNPGFURLJ-RQJHMYQMSA-N 0 0 174.171 0.724 10 0 ACAERN COc1nc(N)[nH]c2cc(=O)ccc1-2 250288516 572960557 /nfs/dbraw/zinc/96/05/57/572960557.db2.gz YTHDGDQZAJDUGV-UHFFFAOYSA-N 0 0 191.190 0.926 10 0 ACAERN C/C=C/C=C/[C@@H]1C[C@H](O)CC(=O)N1 208385764 572960595 /nfs/dbraw/zinc/96/05/95/572960595.db2.gz YRRSSGKVKUQUDC-AKFRALGUSA-N 0 0 181.235 0.758 10 0 ACAERN CC(C)(C[NH2+]C1CC(O)C1)C(=O)[O-] 86594533 572960596 /nfs/dbraw/zinc/96/05/96/572960596.db2.gz VBDLCDLMBYFBEK-UHFFFAOYSA-N 0 0 187.239 0.210 10 0 ACAERN CC(C)C[C@@](C)(O)C[C@@H](O)CO 238167448 572960644 /nfs/dbraw/zinc/96/06/44/572960644.db2.gz HEDQCEUROWUUKA-RKDXNWHRSA-N 0 0 176.256 0.527 10 0 ACAERN CCCCCNS(=O)(=O)CCO 86551223 572960704 /nfs/dbraw/zinc/96/07/04/572960704.db2.gz ZDBVWNWRDWXIFL-UHFFFAOYSA-N 0 0 195.284 0.088 10 0 ACAERN CC(C)(C[NH+]1CC(CO)C1)C(=O)[O-] 86595752 572960740 /nfs/dbraw/zinc/96/07/40/572960740.db2.gz VZVZHEZUIVOERI-UHFFFAOYSA-N 0 0 187.239 0.021 10 0 ACAERN CC(=O)OC[C@]1(CO)CCCS1 238169322 572960750 /nfs/dbraw/zinc/96/07/50/572960750.db2.gz FMNSZVADRJUZEV-MRVPVSSYSA-N 0 0 190.264 0.808 10 0 ACAERN CC(C)=C[S@@](=O)C[C@H]([NH3+])C(=O)[O-] 238173168 572963816 /nfs/dbraw/zinc/96/38/16/572963816.db2.gz IXUDUWUBWXPQBX-PWCHPLFNSA-N 0 0 191.252 0.071 10 0 ACAERN CN(CC(C)(C)C(=O)[O-])C1C[NH2+]C1 86595321 572960833 /nfs/dbraw/zinc/96/08/33/572960833.db2.gz BFIJAIZIHFCKIX-UHFFFAOYSA-N 0 0 186.255 0.001 10 0 ACAERN C[C@H](O)C[N@H+](C)CC(C)(C)C(=O)[O-] 86594920 572960874 /nfs/dbraw/zinc/96/08/74/572960874.db2.gz KSZNSJWGBSFTIM-ZETCQYMHSA-N 0 0 189.255 0.410 10 0 ACAERN C[NH+](C)C[C@]1(C(=O)[O-])CCOC1 51287295 572960885 /nfs/dbraw/zinc/96/08/85/572960885.db2.gz FSZGMLHWPJACJD-MRVPVSSYSA-N 0 0 173.212 0.039 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])c1cnn(C)c1C 86552346 572960953 /nfs/dbraw/zinc/96/09/53/572960953.db2.gz QNPBOWPLBMJZAT-MRVPVSSYSA-N 0 0 197.238 0.464 10 0 ACAERN CC(C)(CO)CO[C@H]1CCOC1 88100114 572963819 /nfs/dbraw/zinc/96/38/19/572963819.db2.gz UZTWVXWKMDQGGN-QMMMGPOBSA-N 0 0 174.240 0.810 10 0 ACAERN CCOC[C@@H](O)c1cnn(C)c1C 86552699 572961073 /nfs/dbraw/zinc/96/10/73/572961073.db2.gz GAGPNXIWLIZHJI-SECBINFHSA-N 0 0 184.239 0.798 10 0 ACAERN C[NH2+]CCN(C)CC(C)(C)C(=O)[O-] 86595004 572961134 /nfs/dbraw/zinc/96/11/34/572961134.db2.gz UILTZFCEBTXFCG-UHFFFAOYSA-N 0 0 188.271 0.248 10 0 ACAERN CC[S@](=O)CC(C)(C)C(=O)OC 86595547 572961190 /nfs/dbraw/zinc/96/11/90/572961190.db2.gz FIEKCYAGNZJBFO-GFCCVEGCSA-N 0 0 192.280 0.954 10 0 ACAERN CCOC(=O)[C@@H](O)c1cnn(C)c1C 86552795 572961220 /nfs/dbraw/zinc/96/12/20/572961220.db2.gz CMUBRRPWGBLHBV-QMMMGPOBSA-N 0 0 198.222 0.325 10 0 ACAERN [NH3+][C@@H](CSc1ncco1)C(=O)[O-] 236291693 572961286 /nfs/dbraw/zinc/96/12/86/572961286.db2.gz AXNZLOBMJFMFFY-BYPYZUCNSA-N 0 0 188.208 0.179 10 0 ACAERN CCOCCC(=O)NOC(C)C 393479780 572961295 /nfs/dbraw/zinc/96/12/95/572961295.db2.gz CTTJXYVVXGCVGX-UHFFFAOYSA-N 0 0 175.228 0.869 10 0 ACAERN CCCOCc1n[nH]c(CO)n1 86560432 572961298 /nfs/dbraw/zinc/96/12/98/572961298.db2.gz ZBPBKUPTVGLUIJ-UHFFFAOYSA-N 0 0 171.200 0.224 10 0 ACAERN CCONCC(C)(C)C(=O)OC 86594466 572961304 /nfs/dbraw/zinc/96/13/04/572961304.db2.gz DVCAMOPZTFTUBD-UHFFFAOYSA-N 0 0 175.228 0.727 10 0 ACAERN CCC(C)(C)NS(=O)(=O)CCO 86551208 572961309 /nfs/dbraw/zinc/96/13/09/572961309.db2.gz RGXWLUPUFUPPAH-UHFFFAOYSA-N 0 0 195.284 0.087 10 0 ACAERN CCO[C@H](C)c1n[nH]c(CO)n1 86560226 572961331 /nfs/dbraw/zinc/96/13/31/572961331.db2.gz FDGKEEUGHHKKAU-RXMQYKEDSA-N 0 0 171.200 0.395 10 0 ACAERN CCCSCc1nc(CO)n[nH]1 86560513 572961377 /nfs/dbraw/zinc/96/13/77/572961377.db2.gz WKSRTCWYWYMQTN-UHFFFAOYSA-N 0 0 187.268 0.940 10 0 ACAERN N[C@@H](C[NH2+]CC1(C2CC2)CC1)C(=O)[O-] 236291404 572961384 /nfs/dbraw/zinc/96/13/84/572961384.db2.gz WCGGVPCDJIDCRF-QMMMGPOBSA-N 0 0 198.266 0.178 10 0 ACAERN CCOC(=O)[C@@H](N)c1cnn(C)c1C 86552370 572961399 /nfs/dbraw/zinc/96/13/99/572961399.db2.gz YFSNJOZTGGOPAL-QMMMGPOBSA-N 0 0 197.238 0.291 10 0 ACAERN CC(C)(Cn1ccnc1C[NH3+])C(=O)[O-] 86595434 572961419 /nfs/dbraw/zinc/96/14/19/572961419.db2.gz GPLHXTTYCAMNQM-UHFFFAOYSA-N 0 0 197.238 0.453 10 0 ACAERN COCN1C(=O)CCC[C@H]1OC 196722277 572961422 /nfs/dbraw/zinc/96/14/22/572961422.db2.gz SFTXFRNVBOAKMI-MRVPVSSYSA-N 0 0 173.212 0.575 10 0 ACAERN C[C@@H](CO)C[NH2+]CC(C)(C)C(=O)[O-] 86594471 572961450 /nfs/dbraw/zinc/96/14/50/572961450.db2.gz DYTKUSTZNNJSED-SSDOTTSWSA-N 0 0 189.255 0.315 10 0 ACAERN C[C@H](O)CC[NH2+]CC(C)(C)C(=O)[O-] 86594449 572961517 /nfs/dbraw/zinc/96/15/17/572961517.db2.gz GWNGXFFGVTXPJN-ZETCQYMHSA-N 0 0 189.255 0.458 10 0 ACAERN CCOC(=O)[C@H](N)c1cnn(C)c1C 86552369 572961539 /nfs/dbraw/zinc/96/15/39/572961539.db2.gz YFSNJOZTGGOPAL-MRVPVSSYSA-N 0 0 197.238 0.291 10 0 ACAERN COC1CC(NC(=O)C(C)(C)O)C1 234644517 572961609 /nfs/dbraw/zinc/96/16/09/572961609.db2.gz PKFZUIAPTQDMAA-UHFFFAOYSA-N 0 0 187.239 0.051 10 0 ACAERN C[NH+](C)C[C@@]1(C(=O)[O-])CCOC1 51287297 572961625 /nfs/dbraw/zinc/96/16/25/572961625.db2.gz FSZGMLHWPJACJD-QMMMGPOBSA-N 0 0 173.212 0.039 10 0 ACAERN CCOC(=O)[C@H](O)c1cnn(C)c1C 86552794 572961667 /nfs/dbraw/zinc/96/16/67/572961667.db2.gz CMUBRRPWGBLHBV-MRVPVSSYSA-N 0 0 198.222 0.325 10 0 ACAERN CN[C@H](C(=O)OC)c1cnn(C)c1C 86552359 572961679 /nfs/dbraw/zinc/96/16/79/572961679.db2.gz NQWINQUKXKHPEH-QMMMGPOBSA-N 0 0 197.238 0.162 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])c1cnn(C)c1C 86553304 572961685 /nfs/dbraw/zinc/96/16/85/572961685.db2.gz QQTPTTFQSRJNPI-QMMMGPOBSA-N 0 0 197.238 0.464 10 0 ACAERN CCOC(=O)[C@@H](NC)c1ccnn1C 76187423 572961935 /nfs/dbraw/zinc/96/19/35/572961935.db2.gz SKXZKNULHRLBNX-QMMMGPOBSA-N 0 0 197.238 0.244 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])c1cnn(C)c1C 86552345 572961708 /nfs/dbraw/zinc/96/17/08/572961708.db2.gz QNPBOWPLBMJZAT-QMMMGPOBSA-N 0 0 197.238 0.464 10 0 ACAERN COCN1C(=O)CCC[C@@H]1OC 196722289 572961718 /nfs/dbraw/zinc/96/17/18/572961718.db2.gz SFTXFRNVBOAKMI-QMMMGPOBSA-N 0 0 173.212 0.575 10 0 ACAERN CCOC(=O)[C@@H](NC)c1ncc[nH]1 76187269 572961755 /nfs/dbraw/zinc/96/17/55/572961755.db2.gz LDNMWUMCDSKGQN-LURJTMIESA-N 0 0 183.211 0.233 10 0 ACAERN CC(C)(O)CCNCc1ncon1 231808029 572961813 /nfs/dbraw/zinc/96/18/13/572961813.db2.gz VEYVDHAZPDRFMA-UHFFFAOYSA-N 0 0 185.227 0.320 10 0 ACAERN COCCO[C@@H]1CCC[C@@H](O)C1 86603531 572961824 /nfs/dbraw/zinc/96/18/24/572961824.db2.gz LUMRRQGPSRTPPK-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@@H](CO)n1cnnc1 51354742 572961902 /nfs/dbraw/zinc/96/19/02/572961902.db2.gz VFDROAHXWVGVHN-LURJTMIESA-N 0 0 141.174 0.222 10 0 ACAERN CC(C)[NH2+]CCCCS(=O)(=O)[O-] 238169864 572962003 /nfs/dbraw/zinc/96/20/03/572962003.db2.gz ZCVOCAWBPMHJPF-UHFFFAOYSA-N 0 0 195.284 0.652 10 0 ACAERN CCOC(=O)[C@H](NC)c1nccn1C 76187146 572962117 /nfs/dbraw/zinc/96/21/17/572962117.db2.gz NIDOZDMXRLGVBU-SSDOTTSWSA-N 0 0 197.238 0.244 10 0 ACAERN CCOC(=O)[C@H](NC)c1ncco1 76187464 572962153 /nfs/dbraw/zinc/96/21/53/572962153.db2.gz JJMKCIUFHQSKDF-ZCFIWIBFSA-N 0 0 184.195 0.498 10 0 ACAERN COCCO[C@H]1CCC[C@@H](O)C1 86603532 572962197 /nfs/dbraw/zinc/96/21/97/572962197.db2.gz LUMRRQGPSRTPPK-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CCOC(=O)[C@@H](NC)c1ccccn1 76186979 572962219 /nfs/dbraw/zinc/96/22/19/572962219.db2.gz CXQUWJZNPZFYFV-VIFPVBQESA-N 0 0 194.234 0.905 10 0 ACAERN COCCO[C@@H]1CCC[C@H](O)C1 86603529 572962271 /nfs/dbraw/zinc/96/22/71/572962271.db2.gz LUMRRQGPSRTPPK-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN CCOC(=O)[C@@H](NC)c1cn[nH]c1 76186977 572962327 /nfs/dbraw/zinc/96/23/27/572962327.db2.gz NRNIRTPFSPXUNF-ZETCQYMHSA-N 0 0 183.211 0.233 10 0 ACAERN CCOC(=O)[C@H](NC)c1ccncc1 76186980 572962421 /nfs/dbraw/zinc/96/24/21/572962421.db2.gz KULQREYJVUEZMN-SECBINFHSA-N 0 0 194.234 0.905 10 0 ACAERN COC(=O)c1nnn(C)c1Cl 200408654 572962498 /nfs/dbraw/zinc/96/24/98/572962498.db2.gz CJALAQUSNPBYLL-UHFFFAOYSA-N 0 0 175.575 0.255 10 0 ACAERN CCOC(=O)[C@@H](NC)c1c[nH]nc1C 76186985 572962526 /nfs/dbraw/zinc/96/25/26/572962526.db2.gz RHEOXUOFJTVNID-QMMMGPOBSA-N 0 0 197.238 0.542 10 0 ACAERN CCOC(=O)[C@H](NC)c1ncc[nH]1 76187268 572962531 /nfs/dbraw/zinc/96/25/31/572962531.db2.gz LDNMWUMCDSKGQN-ZCFIWIBFSA-N 0 0 183.211 0.233 10 0 ACAERN CC(=O)OCc1cc(=O)cc(C=O)o1 238170186 572962553 /nfs/dbraw/zinc/96/25/53/572962553.db2.gz XCFYCYSIYWHQHF-UHFFFAOYSA-N 0 0 196.158 0.515 10 0 ACAERN CCOC(=O)[C@H](NC)c1ncccn1 76187160 572962575 /nfs/dbraw/zinc/96/25/75/572962575.db2.gz DWFDKZPGEICEDH-SSDOTTSWSA-N 0 0 195.222 0.300 10 0 ACAERN CN(c1ccccn1)[N+](=O)[O-] 196737963 572962615 /nfs/dbraw/zinc/96/26/15/572962615.db2.gz AMIUQDVPEGJILB-UHFFFAOYSA-N 0 0 153.141 0.710 10 0 ACAERN COCCOc1ccc(N)c(C)n1 88077735 572962679 /nfs/dbraw/zinc/96/26/79/572962679.db2.gz VHKVIIXQGZCQDI-UHFFFAOYSA-N 0 0 182.223 0.997 10 0 ACAERN CCOC(=O)[C@H](NC)c1cn[nH]c1 76186976 572962698 /nfs/dbraw/zinc/96/26/98/572962698.db2.gz NRNIRTPFSPXUNF-SSDOTTSWSA-N 0 0 183.211 0.233 10 0 ACAERN COC(=O)c1c[nH]c([C@H](C)OC)n1 86591031 572963791 /nfs/dbraw/zinc/96/37/91/572963791.db2.gz RJSDYADASUZNEU-YFKPBYRVSA-N 0 0 184.195 0.904 10 0 ACAERN CCOC(=O)[C@H](NC)c1c[nH]nc1C 76186984 572962751 /nfs/dbraw/zinc/96/27/51/572962751.db2.gz RHEOXUOFJTVNID-MRVPVSSYSA-N 0 0 197.238 0.542 10 0 ACAERN CCOC(=O)[C@H](NC)c1ccccn1 76186978 572962778 /nfs/dbraw/zinc/96/27/78/572962778.db2.gz CXQUWJZNPZFYFV-SECBINFHSA-N 0 0 194.234 0.905 10 0 ACAERN CCOC(=O)[C@H](NC)c1cncnc1 76186982 572962799 /nfs/dbraw/zinc/96/27/99/572962799.db2.gz VCZURHWRGDHWIJ-MRVPVSSYSA-N 0 0 195.222 0.300 10 0 ACAERN O=C1C[C@@H]2C=C[C@H](O)[C@@H]2C1 196739692 572962813 /nfs/dbraw/zinc/96/28/13/572962813.db2.gz ZGFPNMQBMGZICS-ARDNSNSESA-N 0 0 138.166 0.512 10 0 ACAERN COCCO[C@H]1CCC[C@H](O)C1 86603530 572962903 /nfs/dbraw/zinc/96/29/03/572962903.db2.gz LUMRRQGPSRTPPK-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CCOC(=O)[C@H](NC)c1nc(C)co1 76187466 572962955 /nfs/dbraw/zinc/96/29/55/572962955.db2.gz JMTHAKRFRQZNMD-SSDOTTSWSA-N 0 0 198.222 0.807 10 0 ACAERN CC(=O)OC/C=C\[C@H](C)O 199734111 572962959 /nfs/dbraw/zinc/96/29/59/572962959.db2.gz WQHSLGWEGVUJKT-SYDCGGLASA-N 0 0 144.170 0.487 10 0 ACAERN CC(C)C[C@@](C)(O)C[C@H](O)CO 238167485 572962972 /nfs/dbraw/zinc/96/29/72/572962972.db2.gz HEDQCEUROWUUKA-DTWKUNHWSA-N 0 0 176.256 0.527 10 0 ACAERN CC(=O)OC/C=C\[C@@H](C)O 199734140 572962986 /nfs/dbraw/zinc/96/29/86/572962986.db2.gz WQHSLGWEGVUJKT-KGJQDRRLSA-N 0 0 144.170 0.487 10 0 ACAERN Nc1cccc(OC[C@H](O)CO)c1 51328996 572962996 /nfs/dbraw/zinc/96/29/96/572962996.db2.gz BCCPJJPKDVXYBX-MRVPVSSYSA-N 0 0 183.207 0.001 10 0 ACAERN O=C1C[C@@H]2C=C[C@@H](O)[C@@H]2C1 196739721 572963013 /nfs/dbraw/zinc/96/30/13/572963013.db2.gz ZGFPNMQBMGZICS-UIISKDMLSA-N 0 0 138.166 0.512 10 0 ACAERN CCOC(=O)[C@@H](NC)c1ncco1 76187465 572963035 /nfs/dbraw/zinc/96/30/35/572963035.db2.gz JJMKCIUFHQSKDF-LURJTMIESA-N 0 0 184.195 0.498 10 0 ACAERN CCOC(=O)[C@@H](NC)c1ncccn1 76187161 572963075 /nfs/dbraw/zinc/96/30/75/572963075.db2.gz DWFDKZPGEICEDH-ZETCQYMHSA-N 0 0 195.222 0.300 10 0 ACAERN CCCOc1ncnc(N)c1OC 88077692 572963077 /nfs/dbraw/zinc/96/30/77/572963077.db2.gz WQVBJPKPOPHWAM-UHFFFAOYSA-N 0 0 183.211 0.856 10 0 ACAERN CC(=O)OC/C=C/CCCO 238169633 572963078 /nfs/dbraw/zinc/96/30/78/572963078.db2.gz KPRQTOSIGLJWPE-HWKANZROSA-N 0 0 158.197 0.878 10 0 ACAERN CCOC(=O)[C@@H](NC)c1cncnc1 76186983 572963085 /nfs/dbraw/zinc/96/30/85/572963085.db2.gz VCZURHWRGDHWIJ-QMMMGPOBSA-N 0 0 195.222 0.300 10 0 ACAERN CCOC(=O)[C@@H](NC)c1nc(C)co1 76187467 572963112 /nfs/dbraw/zinc/96/31/12/572963112.db2.gz JMTHAKRFRQZNMD-ZETCQYMHSA-N 0 0 198.222 0.807 10 0 ACAERN CCOC(=O)[C@H](NC)c1ccnn1C 76187422 572963260 /nfs/dbraw/zinc/96/32/60/572963260.db2.gz SKXZKNULHRLBNX-MRVPVSSYSA-N 0 0 197.238 0.244 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cc(F)ccc1N 76186872 572963292 /nfs/dbraw/zinc/96/32/92/572963292.db2.gz MSVGTNHAMLXULH-QMMMGPOBSA-N 0 0 198.197 0.753 10 0 ACAERN CCOC(=O)[C@@H](NC)c1nccn1C 76187147 572963326 /nfs/dbraw/zinc/96/33/26/572963326.db2.gz NIDOZDMXRLGVBU-ZETCQYMHSA-N 0 0 197.238 0.244 10 0 ACAERN CCOC(=O)[C@@H](NC)c1ccncc1 76186981 572963371 /nfs/dbraw/zinc/96/33/71/572963371.db2.gz KULQREYJVUEZMN-VIFPVBQESA-N 0 0 194.234 0.905 10 0 ACAERN CC(C)C[C@@](O)(CO)CCO 238170150 572963450 /nfs/dbraw/zinc/96/34/50/572963450.db2.gz NCXJGADSMFDNHV-MRVPVSSYSA-N 0 0 162.229 0.138 10 0 ACAERN CC(C)=C[S@@](=O)C[C@@H]([NH3+])C(=O)[O-] 238173145 572963635 /nfs/dbraw/zinc/96/36/35/572963635.db2.gz IXUDUWUBWXPQBX-SREIQFSDSA-N 0 0 191.252 0.071 10 0 ACAERN Cn1nnnc1[C@H](O)[C@@H]1CC12CC2 687936609 572963639 /nfs/dbraw/zinc/96/36/39/572963639.db2.gz MIQBSISVBFFGHI-NTSWFWBYSA-N 0 0 180.211 0.044 10 0 ACAERN Cn1cc(COCC(C)(C)CO)cn1 88100197 572963684 /nfs/dbraw/zinc/96/36/84/572963684.db2.gz VPHGBLLBLAHCQI-UHFFFAOYSA-N 0 0 198.266 0.955 10 0 ACAERN Cn1nnnc1[C@H](O)[C@H]1CC12CC2 687936617 572963777 /nfs/dbraw/zinc/96/37/77/572963777.db2.gz MIQBSISVBFFGHI-PHDIDXHHSA-N 0 0 180.211 0.044 10 0 ACAERN C[C@@H](CO)[NH2+]CC(C)(C)C(=O)[O-] 86593933 572965656 /nfs/dbraw/zinc/96/56/56/572965656.db2.gz SJLUAOGJKGVKJF-LURJTMIESA-N 0 0 175.228 0.068 10 0 ACAERN Cn1nnnc1[C@@H](O)[C@H]1CC12CC2 687936623 572963951 /nfs/dbraw/zinc/96/39/51/572963951.db2.gz MIQBSISVBFFGHI-RITPCOANSA-N 0 0 180.211 0.044 10 0 ACAERN C[C@H](C[NH3+])CSC(F)(F)C(=O)[O-] 88099569 572963963 /nfs/dbraw/zinc/96/39/63/572963963.db2.gz XSNVLVVOLCSEBT-SCSAIBSYSA-N 0 0 199.222 0.992 10 0 ACAERN O=C1COCCN1C1CCC(O)CC1 107142412 572963965 /nfs/dbraw/zinc/96/39/65/572963965.db2.gz HELSQVPSVYEMOH-UHFFFAOYSA-N 0 0 199.250 0.149 10 0 ACAERN COC(=O)[C@H](C)C(=O)[C@@H](C)OC 86590535 572963999 /nfs/dbraw/zinc/96/39/99/572963999.db2.gz UKWBQOHKOQYPDD-PHDIDXHHSA-N 0 0 174.196 0.400 10 0 ACAERN Cn1nccc1OCC(C)(C)CO 88100024 572964007 /nfs/dbraw/zinc/96/40/07/572964007.db2.gz KOLWEMTZQWZMQN-UHFFFAOYSA-N 0 0 184.239 0.817 10 0 ACAERN C[N@H+]1C[C@@H](C(=O)[O-])[C@H]2CCOC[C@H]2C1 107142336 572964008 /nfs/dbraw/zinc/96/40/08/572964008.db2.gz RZVZUCAKFGEEDC-HRDYMLBCSA-N 0 0 199.250 0.285 10 0 ACAERN CC[C@@H](C(=O)OC)C(=O)[C@H](C)OC 86590488 572964020 /nfs/dbraw/zinc/96/40/20/572964020.db2.gz IQLVRCWGEXJQLM-NKWVEPMBSA-N 0 0 188.223 0.790 10 0 ACAERN NOC[C@H]1CCCCO1 59061159 572964298 /nfs/dbraw/zinc/96/42/98/572964298.db2.gz MMRKSDKHNUYBJP-ZCFIWIBFSA-N 0 0 131.175 0.446 10 0 ACAERN CO[C@@H](C)c1noc(C[C@@H](C)O)n1 86591585 572964110 /nfs/dbraw/zinc/96/41/10/572964110.db2.gz NTPNKPOGQQYNQI-RITPCOANSA-N 0 0 186.211 0.700 10 0 ACAERN CCOC(=O)CCC(=O)[C@@H](C)OC 86590505 572964116 /nfs/dbraw/zinc/96/41/16/572964116.db2.gz LTOPWSALKTVDFW-SSDOTTSWSA-N 0 0 188.223 0.934 10 0 ACAERN CNC(=O)NCC(C)(C)C(=O)OC 86593744 572965170 /nfs/dbraw/zinc/96/51/70/572965170.db2.gz LGVUCOANUGBLEB-UHFFFAOYSA-N 0 0 188.227 0.115 10 0 ACAERN COC(=O)[C@@H](C)C(=O)[C@H](C)OC 86590537 572964163 /nfs/dbraw/zinc/96/41/63/572964163.db2.gz UKWBQOHKOQYPDD-WDSKDSINSA-N 0 0 174.196 0.400 10 0 ACAERN Cc1nnnn1[C@H](CC(C)C)C(N)=O 238172720 572964172 /nfs/dbraw/zinc/96/41/72/572964172.db2.gz HCRZOTOWIXGFTC-SSDOTTSWSA-N 0 0 197.242 0.054 10 0 ACAERN COC[C@H](O)CCC(C)=O 59080440 572964313 /nfs/dbraw/zinc/96/43/13/572964313.db2.gz OVZQSIVYWVBZMS-SSDOTTSWSA-N 0 0 146.186 0.363 10 0 ACAERN NOC[C@@H]1CCCCO1 59061158 572964323 /nfs/dbraw/zinc/96/43/23/572964323.db2.gz MMRKSDKHNUYBJP-LURJTMIESA-N 0 0 131.175 0.446 10 0 ACAERN Cn1ncnc1COCC(C)(C)CO 88100115 572964329 /nfs/dbraw/zinc/96/43/29/572964329.db2.gz KQGKRMYZVJGUKU-UHFFFAOYSA-N 0 0 199.254 0.350 10 0 ACAERN CCOC(=O)CCC(=O)[C@H](C)OC 86590507 572964399 /nfs/dbraw/zinc/96/43/99/572964399.db2.gz LTOPWSALKTVDFW-ZETCQYMHSA-N 0 0 188.223 0.934 10 0 ACAERN Cn1ccnc1COCC(C)(C)CO 88100233 572964468 /nfs/dbraw/zinc/96/44/68/572964468.db2.gz GJORPBAOGSDXSR-UHFFFAOYSA-N 0 0 198.266 0.955 10 0 ACAERN CC[C@H](C(=O)OC)C(=O)[C@H](C)OC 86590487 572964499 /nfs/dbraw/zinc/96/44/99/572964499.db2.gz IQLVRCWGEXJQLM-BQBZGAKWSA-N 0 0 188.223 0.790 10 0 ACAERN CC(=O)OCc1ccc(C=O)[nH]1 238172016 572964534 /nfs/dbraw/zinc/96/45/34/572964534.db2.gz ISGQEBNHNUYCHL-UHFFFAOYSA-N 0 0 167.164 0.890 10 0 ACAERN Cn1ccnc1OCC(C)(C)CO 88100260 572964543 /nfs/dbraw/zinc/96/45/43/572964543.db2.gz NTEULLWWNILRSF-UHFFFAOYSA-N 0 0 184.239 0.817 10 0 ACAERN CO[C@@H](C)c1noc(C[C@H](C)O)n1 86591583 572964550 /nfs/dbraw/zinc/96/45/50/572964550.db2.gz NTPNKPOGQQYNQI-WDSKDSINSA-N 0 0 186.211 0.700 10 0 ACAERN COc1cc(-c2nc(O)c[nH]2)ncn1 234946930 572964559 /nfs/dbraw/zinc/96/45/59/572964559.db2.gz ZGXGKSQPPQQJCW-UHFFFAOYSA-N 0 0 192.178 0.581 10 0 ACAERN COCCOCC(C)(C)C(=O)OC 86593145 572964612 /nfs/dbraw/zinc/96/46/12/572964612.db2.gz PZVBRVVKJUAGAS-UHFFFAOYSA-N 0 0 190.239 0.849 10 0 ACAERN CC[C@H](C(=O)OC)C(=O)[C@@H](C)OC 86590482 572964628 /nfs/dbraw/zinc/96/46/28/572964628.db2.gz IQLVRCWGEXJQLM-RQJHMYQMSA-N 0 0 188.223 0.790 10 0 ACAERN C[C@@H](C[NH3+])CSC(F)(F)C(=O)[O-] 88099566 572964639 /nfs/dbraw/zinc/96/46/39/572964639.db2.gz XSNVLVVOLCSEBT-BYPYZUCNSA-N 0 0 199.222 0.992 10 0 ACAERN CO[C@H](C)c1noc(CCCO)n1 86591870 572964701 /nfs/dbraw/zinc/96/47/01/572964701.db2.gz IROGSXKDTIHTEW-ZCFIWIBFSA-N 0 0 186.211 0.702 10 0 ACAERN CC(C)=C[S@](=O)C[C@H]([NH3+])C(=O)[O-] 238173201 572964714 /nfs/dbraw/zinc/96/47/14/572964714.db2.gz IXUDUWUBWXPQBX-QTTZVWFDSA-N 0 0 191.252 0.071 10 0 ACAERN COC(=O)C(C)(C)Cn1cncn1 86593550 572964762 /nfs/dbraw/zinc/96/47/62/572964762.db2.gz KUSGAJFEHWUTLU-UHFFFAOYSA-N 0 0 183.211 0.477 10 0 ACAERN CC(C)OC(=O)C=C(O)C=O 238171463 572964796 /nfs/dbraw/zinc/96/47/96/572964796.db2.gz DFDTXGJYUPVEJP-UHFFFAOYSA-N 0 0 158.153 0.096 10 0 ACAERN COC[C@@H](O)CCC(C)=O 59080439 572964816 /nfs/dbraw/zinc/96/48/16/572964816.db2.gz OVZQSIVYWVBZMS-ZETCQYMHSA-N 0 0 146.186 0.363 10 0 ACAERN CO[C@@H](C)c1noc(CCCO)n1 86591868 572964851 /nfs/dbraw/zinc/96/48/51/572964851.db2.gz IROGSXKDTIHTEW-LURJTMIESA-N 0 0 186.211 0.702 10 0 ACAERN CO[C@@H](C)c1noc(CC(C)=O)n1 86591478 572964910 /nfs/dbraw/zinc/96/49/10/572964910.db2.gz ISOBNBXIUXZBBP-LURJTMIESA-N 0 0 184.195 0.909 10 0 ACAERN CC(=O)OCc1cccc(C=O)n1 238173213 572964947 /nfs/dbraw/zinc/96/49/47/572964947.db2.gz NMCZZYAUQBTUMZ-UHFFFAOYSA-N 0 0 179.175 0.957 10 0 ACAERN Cn1nnnc1[C@@H](O)[C@@H]1CC12CC2 687936630 572964952 /nfs/dbraw/zinc/96/49/52/572964952.db2.gz MIQBSISVBFFGHI-WDSKDSINSA-N 0 0 180.211 0.044 10 0 ACAERN CO[C@H](C)c1noc(C[C@@H](C)O)n1 86591582 572964958 /nfs/dbraw/zinc/96/49/58/572964958.db2.gz NTPNKPOGQQYNQI-PHDIDXHHSA-N 0 0 186.211 0.700 10 0 ACAERN COC(=O)[C@H](C)C(=O)[C@H](C)OC 86590539 572964990 /nfs/dbraw/zinc/96/49/90/572964990.db2.gz UKWBQOHKOQYPDD-RITPCOANSA-N 0 0 174.196 0.400 10 0 ACAERN CC(C)=C[S@](=O)C[C@@H]([NH3+])C(=O)[O-] 238173187 572965011 /nfs/dbraw/zinc/96/50/11/572965011.db2.gz IXUDUWUBWXPQBX-INWYIAFRSA-N 0 0 191.252 0.071 10 0 ACAERN 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0.957 10 0 ACAERN [NH3+]CCCSC(F)(F)C(=O)[O-] 88099560 572965154 /nfs/dbraw/zinc/96/51/54/572965154.db2.gz NGLHGQOUTQALPD-UHFFFAOYSA-N 0 0 185.195 0.746 10 0 ACAERN Cn1cc(OCC(C)(C)CO)cn1 88100049 572965182 /nfs/dbraw/zinc/96/51/82/572965182.db2.gz UINPMWWYPROPJC-UHFFFAOYSA-N 0 0 184.239 0.817 10 0 ACAERN CC(C)(CSCC[NH3+])C(=O)[O-] 86593376 572965223 /nfs/dbraw/zinc/96/52/23/572965223.db2.gz ZIJKHWUGJBQRGH-UHFFFAOYSA-N 0 0 177.269 0.789 10 0 ACAERN CC(C)(CO)COc1cncnc1 88099988 572965260 /nfs/dbraw/zinc/96/52/60/572965260.db2.gz DQFRQYRIJJDSKX-UHFFFAOYSA-N 0 0 182.223 0.874 10 0 ACAERN COC(=O)[C@@H](C)C(=O)[C@@H](C)OC 86590533 572965284 /nfs/dbraw/zinc/96/52/84/572965284.db2.gz UKWBQOHKOQYPDD-NTSWFWBYSA-N 0 0 174.196 0.400 10 0 ACAERN CO[C@H](C)c1noc(CC(C)=O)n1 86591479 572965307 /nfs/dbraw/zinc/96/53/07/572965307.db2.gz ISOBNBXIUXZBBP-ZCFIWIBFSA-N 0 0 184.195 0.909 10 0 ACAERN COCCOc1ccncc1CO 88110452 572965343 /nfs/dbraw/zinc/96/53/43/572965343.db2.gz PHGGOKMQESVOOT-UHFFFAOYSA-N 0 0 183.207 0.599 10 0 ACAERN CN(C)C(=O)CN(C)[C@H]1CCC(=O)C1 86618079 572965478 /nfs/dbraw/zinc/96/54/78/572965478.db2.gz OJCMJGBMRRQLSH-QMMMGPOBSA-N 0 0 198.266 0.128 10 0 ACAERN OCCCOc1ccncc1CO 88110472 572965481 /nfs/dbraw/zinc/96/54/81/572965481.db2.gz LURBAOCWQPMFKI-UHFFFAOYSA-N 0 0 183.207 0.335 10 0 ACAERN COC(=O)NCCCCO 59155022 572965634 /nfs/dbraw/zinc/96/56/34/572965634.db2.gz ZVMMCRJCSVWJSV-UHFFFAOYSA-N 0 0 147.174 0.115 10 0 ACAERN COCCC[NH2+]CC(C)(C)C(=O)[O-] 86593888 572965837 /nfs/dbraw/zinc/96/58/37/572965837.db2.gz ZTVHBGMNACUSLZ-UHFFFAOYSA-N 0 0 189.255 0.723 10 0 ACAERN CC(C)(O)CC(CO)CC(C)(C)O 238175965 572965893 /nfs/dbraw/zinc/96/58/93/572965893.db2.gz NALZKGHRVZECIT-UHFFFAOYSA-N 0 0 190.283 0.917 10 0 ACAERN Cc1cc(OCCCO)c(CO)cn1 88110473 572965922 /nfs/dbraw/zinc/96/59/22/572965922.db2.gz ONOUUIGEZFEGGF-UHFFFAOYSA-N 0 0 197.234 0.644 10 0 ACAERN CCC(=O)N[C@@H]1CCSC1=O 59132433 572965997 /nfs/dbraw/zinc/96/59/97/572965997.db2.gz BAXRWZGFHHYVQE-RXMQYKEDSA-N 0 0 173.237 0.545 10 0 ACAERN CCC(=O)N[C@H]1CCSC1=O 59132434 572966044 /nfs/dbraw/zinc/96/60/44/572966044.db2.gz BAXRWZGFHHYVQE-YFKPBYRVSA-N 0 0 173.237 0.545 10 0 ACAERN CCOCCOc1ccncc1CO 88110431 572966052 /nfs/dbraw/zinc/96/60/52/572966052.db2.gz NFGIHLGNZHQEBB-UHFFFAOYSA-N 0 0 197.234 0.989 10 0 ACAERN C[C@H](O)C[NH2+]CC(C)(C)C(=O)[O-] 86593929 572966079 /nfs/dbraw/zinc/96/60/79/572966079.db2.gz LJJJSFMUOPVKLL-LURJTMIESA-N 0 0 175.228 0.068 10 0 ACAERN CC(=O)N/C=C(/C)OC(C)=O 59158589 572966092 /nfs/dbraw/zinc/96/60/92/572966092.db2.gz BBEUEPCRSXQGSE-PLNGDYQASA-N 0 0 157.169 0.547 10 0 ACAERN Cn1nnnc1-c1cc(O)cc(F)c1 687936707 572966128 /nfs/dbraw/zinc/96/61/28/572966128.db2.gz GFCRLFDAZNWWRA-UHFFFAOYSA-N 0 0 194.169 0.722 10 0 ACAERN CCCC[C@H](O)C(=O)N(C)C 116843294 572966171 /nfs/dbraw/zinc/96/61/71/572966171.db2.gz ROJGVODIJZQJRT-ZETCQYMHSA-N 0 0 159.229 0.626 10 0 ACAERN Cc1cc(OCCO)c(CO)cn1 88110469 572966227 /nfs/dbraw/zinc/96/62/27/572966227.db2.gz HUSGMGUQCMCINK-UHFFFAOYSA-N 0 0 183.207 0.253 10 0 ACAERN CN(C)CC[N@H+](C)[C@@H]1CCC(=O)C1 86618534 572966376 /nfs/dbraw/zinc/96/63/76/572966376.db2.gz GXVXCLJYNSBPJB-SECBINFHSA-N 0 0 184.283 0.601 10 0 ACAERN CCNC(=O)CN(C)[C@@H]1CCC(=O)C1 86618158 572966642 /nfs/dbraw/zinc/96/66/42/572966642.db2.gz LHKBUUXJVBOSJN-MRVPVSSYSA-N 0 0 198.266 0.176 10 0 ACAERN NC(=O)SCCSC(N)=O 59144804 572966464 /nfs/dbraw/zinc/96/64/64/572966464.db2.gz IQABZORSDCOWAC-UHFFFAOYSA-N 0 0 180.254 0.610 10 0 ACAERN CC(C)(C[NH2+]CCCO)C(=O)[O-] 86593936 572966953 /nfs/dbraw/zinc/96/69/53/572966953.db2.gz WCYWGLUNGFAUAF-UHFFFAOYSA-N 0 0 175.228 0.069 10 0 ACAERN CC(=O)O[C@H](C(N)=O)C1CCCCC1 238177887 572968001 /nfs/dbraw/zinc/96/80/01/572968001.db2.gz GMYLOBXFLXLBQU-VIFPVBQESA-N 0 0 199.250 0.984 10 0 ACAERN C[C@@H]1C[C@H]1C[NH2+]C[C@H](O)CC(=O)[O-] 300006828 572967140 /nfs/dbraw/zinc/96/71/40/572967140.db2.gz AYPSFLRDRILCMF-GJMOJQLCSA-N 0 0 187.239 0.068 10 0 ACAERN COc1c(OC2CCC2)nc[nH]c1=O 234946186 572967177 /nfs/dbraw/zinc/96/71/77/572967177.db2.gz NIQLARXNOJRBAL-UHFFFAOYSA-N 0 0 196.206 0.710 10 0 ACAERN COC(=O)c1ccc(CCF)nc1N 116842946 572967267 /nfs/dbraw/zinc/96/72/67/572967267.db2.gz YSAHMXNSHJKZGJ-UHFFFAOYSA-N 0 0 198.197 0.962 10 0 ACAERN CC[C@@H](CO)[NH2+]CC(C)(C)C(=O)[O-] 86593923 572967322 /nfs/dbraw/zinc/96/73/22/572967322.db2.gz VBJIPBMJBDFLMC-ZETCQYMHSA-N 0 0 189.255 0.458 10 0 ACAERN CN(C)CC[N@H+](C)[C@H]1CCC(=O)C1 86618535 572967359 /nfs/dbraw/zinc/96/73/59/572967359.db2.gz GXVXCLJYNSBPJB-VIFPVBQESA-N 0 0 184.283 0.601 10 0 ACAERN CCCC[C@@H](O)C(=O)N(C)C 116843293 572967372 /nfs/dbraw/zinc/96/73/72/572967372.db2.gz ROJGVODIJZQJRT-SSDOTTSWSA-N 0 0 159.229 0.626 10 0 ACAERN CCNC(=O)CN(C)[C@H]1CCC(=O)C1 86618159 572967415 /nfs/dbraw/zinc/96/74/15/572967415.db2.gz LHKBUUXJVBOSJN-QMMMGPOBSA-N 0 0 198.266 0.176 10 0 ACAERN CC(C)(CO)[NH2+]CC(C)(C)C(=O)[O-] 86593926 572967406 /nfs/dbraw/zinc/96/74/06/572967406.db2.gz CIJDQSXZKZOXBV-UHFFFAOYSA-N 0 0 189.255 0.458 10 0 ACAERN CCOC(=O)[C@@H](F)n1cncn1 88126743 572968011 /nfs/dbraw/zinc/96/80/11/572968011.db2.gz WGFPBBSEYFSGQT-YFKPBYRVSA-N 0 0 173.147 0.309 10 0 ACAERN CCOC(=O)[C@H](F)n1cccn1 88126727 572967474 /nfs/dbraw/zinc/96/74/74/572967474.db2.gz FKKQGKAIWOMSFK-ZCFIWIBFSA-N 0 0 172.159 0.914 10 0 ACAERN C[C@H](CO)[NH2+]CC(C)(C)C(=O)[O-] 86593934 572967493 /nfs/dbraw/zinc/96/74/93/572967493.db2.gz SJLUAOGJKGVKJF-ZCFIWIBFSA-N 0 0 175.228 0.068 10 0 ACAERN CC(C)(O)CC[C@H](O)C(C)(C)O 238177980 572967523 /nfs/dbraw/zinc/96/75/23/572967523.db2.gz MVSAFPQZWQXVFX-ZETCQYMHSA-N 0 0 176.256 0.669 10 0 ACAERN CCOC(=O)[C@@](C)(O)C(C)(C)O 59200797 572967528 /nfs/dbraw/zinc/96/75/28/572967528.db2.gz HWGYMUHFZLQYFP-MRVPVSSYSA-N 0 0 176.212 0.071 10 0 ACAERN CCCN(CCO)C(=O)n1ccnc1 88121052 572967574 /nfs/dbraw/zinc/96/75/74/572967574.db2.gz OVXDKAZTVMEESZ-UHFFFAOYSA-N 0 0 197.238 0.556 10 0 ACAERN CCOCCO[C@H]1CC[C@H](O)C1 86621494 572967801 /nfs/dbraw/zinc/96/78/01/572967801.db2.gz LGTZRNMTOZILQG-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@@H](O)C[NH2+]CC(C)(C)C(=O)[O-] 86593930 572967636 /nfs/dbraw/zinc/96/76/36/572967636.db2.gz LJJJSFMUOPVKLL-ZCFIWIBFSA-N 0 0 175.228 0.068 10 0 ACAERN C[C@@H](CCCO)NC(=O)n1ccnc1 88121205 572967643 /nfs/dbraw/zinc/96/76/43/572967643.db2.gz IGPFWSLWQYOJNK-QMMMGPOBSA-N 0 0 197.238 0.602 10 0 ACAERN O=C(NC[C@H](O)C1CC1)n1ccnc1 88121142 572967646 /nfs/dbraw/zinc/96/76/46/572967646.db2.gz QTIYQMGCWONAGX-QMMMGPOBSA-N 0 0 195.222 0.212 10 0 ACAERN CC[C@H](CO)[NH2+]CC(C)(C)C(=O)[O-] 86593924 572967675 /nfs/dbraw/zinc/96/76/75/572967675.db2.gz VBJIPBMJBDFLMC-SSDOTTSWSA-N 0 0 189.255 0.458 10 0 ACAERN CC[C@@](C)(O)CNC(=O)n1ccnc1 88121187 572967688 /nfs/dbraw/zinc/96/76/88/572967688.db2.gz ICNGKAUTIGBGSB-SECBINFHSA-N 0 0 197.238 0.602 10 0 ACAERN O=C(NC[C@@H](O)C1CC1)n1ccnc1 88121143 572967692 /nfs/dbraw/zinc/96/76/92/572967692.db2.gz QTIYQMGCWONAGX-MRVPVSSYSA-N 0 0 195.222 0.212 10 0 ACAERN C[C@H](O)CCNC(=O)n1ccnc1 88121179 572967697 /nfs/dbraw/zinc/96/76/97/572967697.db2.gz KLZZVOGWYPVIHO-ZETCQYMHSA-N 0 0 183.211 0.212 10 0 ACAERN CC(=O)NC[C@H]1C[C@H]1C(=O)OC(C)C 238179082 572967700 /nfs/dbraw/zinc/96/77/00/572967700.db2.gz PLUOFTUZXOQUCZ-RKDXNWHRSA-N 0 0 199.250 0.710 10 0 ACAERN CC(C)OC(=O)[C@@H]1C[C@H]1C(N)=S 238179139 572967702 /nfs/dbraw/zinc/96/77/02/572967702.db2.gz MWLLOBYVJPPWPB-PHDIDXHHSA-N 0 0 187.264 0.860 10 0 ACAERN C[C@@H](O)CCNC(=O)n1ccnc1 88121180 572967710 /nfs/dbraw/zinc/96/77/10/572967710.db2.gz KLZZVOGWYPVIHO-SSDOTTSWSA-N 0 0 183.211 0.212 10 0 ACAERN CC(=O)O[C@@H](C(N)=O)c1ccco1 238177767 572967719 /nfs/dbraw/zinc/96/77/19/572967719.db2.gz QWLNOXDIGQCYCF-SSDOTTSWSA-N 0 0 183.163 0.369 10 0 ACAERN CCC[C@H](CO)NC(C)=O 59263353 572967720 /nfs/dbraw/zinc/96/77/20/572967720.db2.gz DTPZJXKYHPZFIN-SSDOTTSWSA-N 0 0 145.202 0.284 10 0 ACAERN C[C@@H](CCO)CNC(=O)n1ccnc1 88121192 572967733 /nfs/dbraw/zinc/96/77/33/572967733.db2.gz HIGQDIBKIWELAK-QMMMGPOBSA-N 0 0 197.238 0.459 10 0 ACAERN CC(=O)O[C@@H](C(=O)CO)C(C)(C)C 238177665 572967860 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CC[C@](C)(CO)C[NH2+]CC(=O)[O-] 88175668 572972928 /nfs/dbraw/zinc/97/29/28/572972928.db2.gz WUIBQNIFALZLDK-QMMMGPOBSA-N 0 0 175.228 0.069 10 0 ACAERN CC[C@](C)(CO)CNCC(=O)OC 88175280 572972969 /nfs/dbraw/zinc/97/29/69/572972969.db2.gz LDYGHUVQEHJOTG-VIFPVBQESA-N 0 0 189.255 0.158 10 0 ACAERN C[C@@H]([NH2+]C1CCC(O)CC1)C(=O)[O-] 59494418 572973035 /nfs/dbraw/zinc/97/30/35/572973035.db2.gz NZYQCKKKSIMAST-JECWYVHBSA-N 0 0 187.239 0.353 10 0 ACAERN C[C@H]([NH2+]C1CCC(O)CC1)C(=O)[O-] 59494417 572973131 /nfs/dbraw/zinc/97/31/31/572973131.db2.gz NZYQCKKKSIMAST-KKMMWDRVSA-N 0 0 187.239 0.353 10 0 ACAERN CC[C@](C)(CO)C[NH2+]CCC(=O)[O-] 88175676 572973179 /nfs/dbraw/zinc/97/31/79/572973179.db2.gz AOVCTDGZBXMKTE-VIFPVBQESA-N 0 0 189.255 0.459 10 0 ACAERN CCC(CC)(CO)C[NH2+]CC(=O)[O-] 88175670 572973238 /nfs/dbraw/zinc/97/32/38/572973238.db2.gz KWHWGIQZGIQMMK-UHFFFAOYSA-N 0 0 189.255 0.459 10 0 ACAERN CC(C)[C@H]([NH2+][C@H]1CC[NH2+]C1)C(=O)[O-] 86729472 572974337 /nfs/dbraw/zinc/97/43/37/572974337.db2.gz XNTHQGYKKLUSOM-YUMQZZPRSA-N 0 0 186.255 0.047 10 0 ACAERN CCn1cnnc1C1(C(=O)OC)CC1 86712450 572973283 /nfs/dbraw/zinc/97/32/83/572973283.db2.gz LSYMMVZLIOADHT-UHFFFAOYSA-N 0 0 195.222 0.503 10 0 ACAERN CC[C@@](C)(CO)C[NH2+][C@H](C)C(=O)[O-] 88176186 572973299 /nfs/dbraw/zinc/97/32/99/572973299.db2.gz UAYLAFRFJLMDBK-VXNVDRBHSA-N 0 0 189.255 0.458 10 0 ACAERN CC[C@@](C)(CO)CNCC(=O)OC 88175281 572973380 /nfs/dbraw/zinc/97/33/80/572973380.db2.gz LDYGHUVQEHJOTG-SECBINFHSA-N 0 0 189.255 0.158 10 0 ACAERN CC[C@@](C)(CO)C[NH2+][C@@H](C)C(=O)[O-] 88176184 572973408 /nfs/dbraw/zinc/97/34/08/572973408.db2.gz UAYLAFRFJLMDBK-IONNQARKSA-N 0 0 189.255 0.458 10 0 ACAERN CCc1nnc(C2(C(=O)OC)CC2)[nH]1 86712424 572973552 /nfs/dbraw/zinc/97/35/52/572973552.db2.gz ZTFHNDBMMBCKRV-UHFFFAOYSA-N 0 0 195.222 0.572 10 0 ACAERN CC(C)SCCOC[C@@H](O)CO 238184735 572973620 /nfs/dbraw/zinc/97/36/20/572973620.db2.gz LCQSXVGVJOUCID-QMMMGPOBSA-N 0 0 194.296 0.498 10 0 ACAERN COC(=O)[C@@H](C)NCC(C)(C)CO 88170572 572973634 /nfs/dbraw/zinc/97/36/34/572973634.db2.gz RZYJXHLRUQCYMM-SSDOTTSWSA-N 0 0 189.255 0.156 10 0 ACAERN OC[C@H]1C[C@@H]1[C@@H]1CCOC1 88158458 572974351 /nfs/dbraw/zinc/97/43/51/572974351.db2.gz JUDJYAKENOLQAP-BWZBUEFSSA-N 0 0 142.198 0.651 10 0 ACAERN O=C([O-])CCC[NH+]1CC2(CC2)C1 86683176 572973818 /nfs/dbraw/zinc/97/38/18/572973818.db2.gz OTQDGAKOPIPNCP-UHFFFAOYSA-N 0 0 169.224 0.947 10 0 ACAERN CCn1ncnc1C1(C(=O)OC)CC1 86712460 572973930 /nfs/dbraw/zinc/97/39/30/572973930.db2.gz HBIKDNGFTGEZAA-UHFFFAOYSA-N 0 0 195.222 0.503 10 0 ACAERN CC(C)c1nnc(C[C@@H]([NH3+])C(=O)[O-])o1 238188499 572974139 /nfs/dbraw/zinc/97/41/39/572974139.db2.gz KWBMLDRSAHWBJK-RXMQYKEDSA-N 0 0 199.210 0.147 10 0 ACAERN CC1OCC(CCO)(CCO)CO1 238185424 572974189 /nfs/dbraw/zinc/97/41/89/572974189.db2.gz WWHMITHMSRMOJE-UHFFFAOYSA-N 0 0 190.239 0.130 10 0 ACAERN CC(C)[C@@H](O)Cn1cncn1 59536047 572974413 /nfs/dbraw/zinc/97/44/13/572974413.db2.gz SONDDAUABBDQGR-ZETCQYMHSA-N 0 0 155.201 0.295 10 0 ACAERN CCn1c(O)cccc1=O 199953915 572974558 /nfs/dbraw/zinc/97/45/58/572974558.db2.gz JQLRXBIGDBVGHS-UHFFFAOYSA-N 0 0 139.154 0.574 10 0 ACAERN CC(C)[C@H]([NH2+][C@@H]1CC[NH2+]C1)C(=O)[O-] 86729470 572974616 /nfs/dbraw/zinc/97/46/16/572974616.db2.gz XNTHQGYKKLUSOM-SFYZADRCSA-N 0 0 186.255 0.047 10 0 ACAERN CC(=O)CS(=O)(=O)CC(C)C 59534234 572974683 /nfs/dbraw/zinc/97/46/83/572974683.db2.gz WVKJXBFKFFMORO-UHFFFAOYSA-N 0 0 178.253 0.646 10 0 ACAERN CC(C)[C@H]([NH3+])c1ncc(CC(=O)[O-])o1 238185728 572974762 /nfs/dbraw/zinc/97/47/62/572974762.db2.gz ZBCVMULHJIUXOY-QMMMGPOBSA-N 0 0 198.222 0.958 10 0 ACAERN Cn1ccnc1C[C@@H](O)C(F)(F)F 59527537 572975032 /nfs/dbraw/zinc/97/50/32/572975032.db2.gz PPFDPPMMZBLNQP-RXMQYKEDSA-N 0 0 194.156 0.886 10 0 ACAERN CC(C)[C@@H]([NH2+][C@H]1CC[NH2+]C1)C(=O)[O-] 86729474 572975073 /nfs/dbraw/zinc/97/50/73/572975073.db2.gz XNTHQGYKKLUSOM-JGVFFNPUSA-N 0 0 186.255 0.047 10 0 ACAERN CC(C)[C@H](O)Cn1cncn1 59536045 572975115 /nfs/dbraw/zinc/97/51/15/572975115.db2.gz SONDDAUABBDQGR-SSDOTTSWSA-N 0 0 155.201 0.295 10 0 ACAERN CC(C)[C@@H]([NH2+][C@@H]1CC[NH2+]C1)C(=O)[O-] 86729471 572975294 /nfs/dbraw/zinc/97/52/94/572975294.db2.gz XNTHQGYKKLUSOM-HTQZYQBOSA-N 0 0 186.255 0.047 10 0 ACAERN CCc1ccc([C@@H](N)C(N)=O)s1 51719840 572975620 /nfs/dbraw/zinc/97/56/20/572975620.db2.gz FMBKJVLPNJWMGD-SSDOTTSWSA-N 0 0 184.264 0.796 10 0 ACAERN COC(=O)[C@H](C)Cc1nccn1C 86749135 572975561 /nfs/dbraw/zinc/97/55/61/572975561.db2.gz CPCXNUVWIXKNRF-SSDOTTSWSA-N 0 0 182.223 0.772 10 0 ACAERN CC(C)OCC(C)(CO)CO 238187164 572975711 /nfs/dbraw/zinc/97/57/11/572975711.db2.gz ZAXOAIJWOFZOEQ-UHFFFAOYSA-N 0 0 162.229 0.402 10 0 ACAERN CC[C@](O)(COC)Cc1nccn1C 86750265 572975721 /nfs/dbraw/zinc/97/57/21/572975721.db2.gz QYASYENIWJRFSZ-SNVBAGLBSA-N 0 0 198.266 0.750 10 0 ACAERN Cn1ccnc1-c1nccnc1N 84026813 572976781 /nfs/dbraw/zinc/97/67/81/572976781.db2.gz GXDYLJRPJQPJQV-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCCCCC[NH2+][C@@H](CO)C(=O)[O-] 238188509 572976953 /nfs/dbraw/zinc/97/69/53/572976953.db2.gz QDSMWVABWPRCII-QMMMGPOBSA-N 0 0 189.255 0.602 10 0 ACAERN CCc1ccc([C@@H](O)C(N)=O)s1 51721098 572975982 /nfs/dbraw/zinc/97/59/82/572975982.db2.gz IQZDNNBPFYUFIJ-SSDOTTSWSA-N 0 0 185.248 0.829 10 0 ACAERN CCCC(O)(CCC)[C@@H]([NH3+])C(=O)[O-] 238187208 572975987 /nfs/dbraw/zinc/97/59/87/572975987.db2.gz KNASMIHYGANGCX-ZETCQYMHSA-N 0 0 189.255 0.730 10 0 ACAERN COCC[C@@](C)(O)Cc1nccn1C 86749629 572975997 /nfs/dbraw/zinc/97/59/97/572975997.db2.gz OVCFKBNARAYFNF-SNVBAGLBSA-N 0 0 198.266 0.750 10 0 ACAERN CC[C@@](O)(COC)Cc1nccn1C 86750267 572976077 /nfs/dbraw/zinc/97/60/77/572976077.db2.gz QYASYENIWJRFSZ-JTQLQIEISA-N 0 0 198.266 0.750 10 0 ACAERN COC(=O)[C@@H](C)Cc1nccn1C 86749133 572976084 /nfs/dbraw/zinc/97/60/84/572976084.db2.gz CPCXNUVWIXKNRF-ZETCQYMHSA-N 0 0 182.223 0.772 10 0 ACAERN Cc1cc(N)ccc1NC[C@@H](O)CO 59540074 572976106 /nfs/dbraw/zinc/97/61/06/572976106.db2.gz KRNBFCRYMQPQQG-SECBINFHSA-N 0 0 196.250 0.342 10 0 ACAERN Cn1nccc1-c1nccnc1N 84026763 572976775 /nfs/dbraw/zinc/97/67/75/572976775.db2.gz FJFOOPMCOQUGDM-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1cc(N)ccc1NC[C@H](O)CO 59540009 572976275 /nfs/dbraw/zinc/97/62/75/572976275.db2.gz KRNBFCRYMQPQQG-VIFPVBQESA-N 0 0 196.250 0.342 10 0 ACAERN COC[C@](C)(O)Cc1nccn1C 86749642 572976348 /nfs/dbraw/zinc/97/63/48/572976348.db2.gz MEZYESWFCZJQBY-SECBINFHSA-N 0 0 184.239 0.360 10 0 ACAERN CC(SCCO)SCCO 59546481 572976501 /nfs/dbraw/zinc/97/65/01/572976501.db2.gz NONBYKDOGYGPFB-UHFFFAOYSA-N 0 0 182.310 0.783 10 0 ACAERN C[C@H](O)C(=O)O[C@@H]1CCSC1 59559773 572976525 /nfs/dbraw/zinc/97/65/25/572976525.db2.gz OFLSJGORPKCWIB-NTSWFWBYSA-N 0 0 176.237 0.416 10 0 ACAERN c1ncn([C@@H]2CCCCO2)n1 196067540 572976561 /nfs/dbraw/zinc/97/65/61/572976561.db2.gz JRWMFMVKHDYUGJ-ZETCQYMHSA-N 0 0 153.185 0.977 10 0 ACAERN CCO[C@H](C)C[NH2+]C/C=C/C(=O)[O-] 300009858 572976683 /nfs/dbraw/zinc/97/66/83/572976683.db2.gz PSNXJBJEOQRBKD-WTSVBCDHSA-N 0 0 187.239 0.642 10 0 ACAERN CC(C)OCCOC(=O)[C@H](C)O 238190603 572976750 /nfs/dbraw/zinc/97/67/50/572976750.db2.gz GJOVEWMKCABVOQ-ZETCQYMHSA-N 0 0 176.212 0.335 10 0 ACAERN CCn1ccnc1C[C@@](C)(O)COC 86749648 572976765 /nfs/dbraw/zinc/97/67/65/572976765.db2.gz DIAAKCBGLSLMAR-SNVBAGLBSA-N 0 0 198.266 0.843 10 0 ACAERN CCc1ccc([C@H](N)C(N)=O)s1 51719837 572976830 /nfs/dbraw/zinc/97/68/30/572976830.db2.gz FMBKJVLPNJWMGD-ZETCQYMHSA-N 0 0 184.264 0.796 10 0 ACAERN CCn1ccnc1-c1nccnc1N 84026834 572976923 /nfs/dbraw/zinc/97/69/23/572976923.db2.gz IRPIVVLICNYBKY-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN C[C@H](CCO)[NH2+][C@H]1CC[C@H]1C(=O)[O-] 300009616 572976925 /nfs/dbraw/zinc/97/69/25/572976925.db2.gz PFQMVEBDMTWQPD-PRJMDXOYSA-N 0 0 187.239 0.210 10 0 ACAERN Cn1nccc1-c1cc(N)ncn1 84026776 572976932 /nfs/dbraw/zinc/97/69/32/572976932.db2.gz SFFXZOITKXPNES-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CNc1cc(-c2cnn(C)c2)ncn1 84027260 572977073 /nfs/dbraw/zinc/97/70/73/572977073.db2.gz FQICGMCIPLCWKZ-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN Cn1cc(-c2cncc(N)n2)cn1 84026443 572977074 /nfs/dbraw/zinc/97/70/74/572977074.db2.gz ZNMIKKAITCYGAA-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCC[C@@]12NCCN3O[C@]31O2 59591706 572977084 /nfs/dbraw/zinc/97/70/84/572977084.db2.gz MBWWIPOJDKNGNT-ASLNEKEESA-N 0 0 156.185 0.017 10 0 ACAERN CNc1cncc(-c2cnn(C)c2)n1 84027251 572977111 /nfs/dbraw/zinc/97/71/11/572977111.db2.gz LYKHXSXAELIREU-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CC[C@@H]1C[C@@H]1N1N[C@@](C)(COC)C1=O 713810784 572977162 /nfs/dbraw/zinc/97/71/62/572977162.db2.gz KEEGUICFLQUUIO-WEDXCCLWSA-N 0 0 198.266 0.537 10 0 ACAERN CCC[C@H](O)CON 199971008 572977169 /nfs/dbraw/zinc/97/71/69/572977169.db2.gz ZWJOOOGAMNJJHK-YFKPBYRVSA-N 0 0 119.164 0.038 10 0 ACAERN CNc1ccc(-c2nccn2C)nn1 84027570 572977227 /nfs/dbraw/zinc/97/72/27/572977227.db2.gz KPIFHLJWKNINNF-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN Nc1nccnc1-c1cnccn1 84026857 572977252 /nfs/dbraw/zinc/97/72/52/572977252.db2.gz QRONYPLFOFTLGQ-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CC(=O)OC[C@H](O)CC(=O)C(C)C 238190296 572977269 /nfs/dbraw/zinc/97/72/69/572977269.db2.gz UCXHVFAVLKTVHX-MRVPVSSYSA-N 0 0 188.223 0.526 10 0 ACAERN CCn1nccc1-c1ccc(N)nn1 84026791 572977291 /nfs/dbraw/zinc/97/72/91/572977291.db2.gz BHZDFSIPDPHPIZ-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CC(C)c1nnc([C@H](N)CC(=O)[O-])o1 238190195 572977305 /nfs/dbraw/zinc/97/73/05/572977305.db2.gz FHULNHSWPINPKK-RXMQYKEDSA-N 0 0 199.210 0.668 10 0 ACAERN Cn1nccc1-c1cncc(N)n1 84026756 572977336 /nfs/dbraw/zinc/97/73/36/572977336.db2.gz YDHPOAAVQNDFDU-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCCCCC1(CCO)NN1 238188806 572977339 /nfs/dbraw/zinc/97/73/39/572977339.db2.gz ZBMVKFJVOKALHU-UHFFFAOYSA-N 0 0 158.245 0.753 10 0 ACAERN CC[C@@H]1C[C@@H]1N1N[C@](C)(COC)C1=O 713810775 572977343 /nfs/dbraw/zinc/97/73/43/572977343.db2.gz KEEGUICFLQUUIO-KHQFGBGNSA-N 0 0 198.266 0.537 10 0 ACAERN C[C@@H]1[C@H](O)C(C)(C)[C@@]1(C)O 59641751 572977350 /nfs/dbraw/zinc/97/73/50/572977350.db2.gz MKRXFCTUDBWWFU-CHKWXVPMSA-N 0 0 144.214 0.774 10 0 ACAERN CC(=O)NC[C@@H](O)CC(=O)C(C)C 238190716 572977397 /nfs/dbraw/zinc/97/73/97/572977397.db2.gz IXHFPSGDFZWSOV-QMMMGPOBSA-N 0 0 187.239 0.099 10 0 ACAERN CNc1cc(-c2ccnn2C)ncn1 84027529 572977411 /nfs/dbraw/zinc/97/74/11/572977411.db2.gz CWLDMXMEHHRPJN-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CNc1nnc(-c2cnn(C)c2)s1 84027252 572977420 /nfs/dbraw/zinc/97/74/20/572977420.db2.gz CBZITOGYJMVKNB-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN CNc1nccnc1-c1cnccn1 84027948 572977421 /nfs/dbraw/zinc/97/74/21/572977421.db2.gz QFANLWVGQWXWAV-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN O=C(S)N1CCOCC1 59631447 572977448 /nfs/dbraw/zinc/97/74/48/572977448.db2.gz GLRRWFXFSXZSDZ-UHFFFAOYSA-N 0 0 147.199 0.368 10 0 ACAERN Cn1nccc1-c1nsnc1N 84026760 572977459 /nfs/dbraw/zinc/97/74/59/572977459.db2.gz UPEUGBNIDUCIEZ-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CCOC[C@@H](O)Cc1nccn1CC 86751619 572977479 /nfs/dbraw/zinc/97/74/79/572977479.db2.gz DURCJWQSKKQITE-VIFPVBQESA-N 0 0 198.266 0.843 10 0 ACAERN CC(=O)OC[C@@H](O)CC(=O)C(C)C 238190729 572977488 /nfs/dbraw/zinc/97/74/88/572977488.db2.gz UCXHVFAVLKTVHX-QMMMGPOBSA-N 0 0 188.223 0.526 10 0 ACAERN CCOCC(=O)Cc1nccn1C 86751161 572977503 /nfs/dbraw/zinc/97/75/03/572977503.db2.gz POJOIXPWUSMUBM-UHFFFAOYSA-N 0 0 182.223 0.568 10 0 ACAERN COC(=O)NCC(=O)C(C)C 59585632 572977545 /nfs/dbraw/zinc/97/75/45/572977545.db2.gz FMLXHDVRMISOOG-UHFFFAOYSA-N 0 0 159.185 0.568 10 0 ACAERN COCC[C@H](O)Cc1nccn1C 86751280 572977578 /nfs/dbraw/zinc/97/75/78/572977578.db2.gz NPIFOBGEOFWEPQ-QMMMGPOBSA-N 0 0 184.239 0.360 10 0 ACAERN CCCC(=O)NOC 59602955 572977595 /nfs/dbraw/zinc/97/75/95/572977595.db2.gz NIMJYJAQJPIOBE-UHFFFAOYSA-N 0 0 117.148 0.464 10 0 ACAERN COCC[C@@H](O)Cc1nccn1C 86751278 572977607 /nfs/dbraw/zinc/97/76/07/572977607.db2.gz NPIFOBGEOFWEPQ-MRVPVSSYSA-N 0 0 184.239 0.360 10 0 ACAERN CC[C@H](OC[C@H]1C[C@@H]([NH3+])C1)C(=O)[O-] 713811926 572977624 /nfs/dbraw/zinc/97/76/24/572977624.db2.gz HLBOGFUXGVUJOH-RNJXMRFFSA-N 0 0 187.239 0.604 10 0 ACAERN Fc1nncs1 59602960 572977693 /nfs/dbraw/zinc/97/76/93/572977693.db2.gz YCQDONDRUPWHSD-UHFFFAOYSA-N 0 0 104.109 0.677 10 0 ACAERN Cn1cc(-c2cc(N)ncn2)cn1 84026455 572977716 /nfs/dbraw/zinc/97/77/16/572977716.db2.gz MAVHSYXLUMJGQL-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CO[C@H](C)C(=O)Cc1nccn1C 86751215 572977738 /nfs/dbraw/zinc/97/77/38/572977738.db2.gz PDHXQIICELPQFU-SSDOTTSWSA-N 0 0 182.223 0.567 10 0 ACAERN CO[C@@H](C)C(=O)Cc1nccn1C 86751213 572977796 /nfs/dbraw/zinc/97/77/96/572977796.db2.gz PDHXQIICELPQFU-ZETCQYMHSA-N 0 0 182.223 0.567 10 0 ACAERN CNc1cncc(-c2ccnn2C)n1 84027518 572977798 /nfs/dbraw/zinc/97/77/98/572977798.db2.gz IGACGWAZSPAUQP-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN C/C=C\[C@H]1CC(=O)CC(=O)O1 199974771 572977800 /nfs/dbraw/zinc/97/78/00/572977800.db2.gz TYRPKRFNUGNVHN-XDVGHUOJSA-N 0 0 154.165 0.837 10 0 ACAERN CC(=O)CC[C@@H]1COCCO1 196581972 572977824 /nfs/dbraw/zinc/97/78/24/572977824.db2.gz CPYWCLXNZWZRGY-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN [NH3+]CC1(CS(=O)(=O)[O-])CCCC1 196582342 572977836 /nfs/dbraw/zinc/97/78/36/572977836.db2.gz QXRBCXRLASNJRT-UHFFFAOYSA-N 0 0 193.268 0.393 10 0 ACAERN COC(OC)C(=O)Cc1nccn1C 86751204 572977862 /nfs/dbraw/zinc/97/78/62/572977862.db2.gz UYOASTSVWLZOLH-UHFFFAOYSA-N 0 0 198.222 0.151 10 0 ACAERN CNc1ccc(-c2ccnn2C)nn1 84027530 572977878 /nfs/dbraw/zinc/97/78/78/572977878.db2.gz IUVURAWWQFUJLB-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CCn1cc(-c2nccnc2N)cn1 84026462 572977883 /nfs/dbraw/zinc/97/78/83/572977883.db2.gz NCIPGCRUBQUGRL-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CSCC(=O)Cc1nccn1C 86750940 572977893 /nfs/dbraw/zinc/97/78/93/572977893.db2.gz XVTRAESZVRRQDN-UHFFFAOYSA-N 0 0 184.264 0.895 10 0 ACAERN CCO[C@@H](C)[C@@H](O)Cc1nccn1C 86751380 572977920 /nfs/dbraw/zinc/97/79/20/572977920.db2.gz KYUZCWRDZHWCKA-IUCAKERBSA-N 0 0 198.266 0.749 10 0 ACAERN C[C@@H](CO)CCc1nccn1C 86754571 572977948 /nfs/dbraw/zinc/97/79/48/572977948.db2.gz VQZJQFGLDBXHDS-MRVPVSSYSA-N 0 0 168.240 0.981 10 0 ACAERN CC1=C[C@@](C)([C@H](C)O)OC1=O 196580576 572977975 /nfs/dbraw/zinc/97/79/75/572977975.db2.gz ZAAQYZIYXSQCGG-XPUUQOCRSA-N 0 0 156.181 0.629 10 0 ACAERN CO[C@H](C)[C@H](O)Cc1nccn1C 86751690 572977978 /nfs/dbraw/zinc/97/79/78/572977978.db2.gz CBCLHRGLNNWASG-HTQZYQBOSA-N 0 0 184.239 0.358 10 0 ACAERN CCCOCC(=O)Cc1nccn1C 86750910 572977984 /nfs/dbraw/zinc/97/79/84/572977984.db2.gz WYEHFOMJAVIROW-UHFFFAOYSA-N 0 0 196.250 0.958 10 0 ACAERN Cn1cc(-c2nsnc2N)cn1 84026445 572978006 /nfs/dbraw/zinc/97/80/06/572978006.db2.gz UGHJXWLWRMZDPP-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CNc1ccc(-c2cncnc2)nn1 84027332 572978073 /nfs/dbraw/zinc/97/80/73/572978073.db2.gz IENAXGVFKGIVQF-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN CO[C@@H](C)[C@H](O)Cc1nccn1C 86751689 572978085 /nfs/dbraw/zinc/97/80/85/572978085.db2.gz CBCLHRGLNNWASG-JGVFFNPUSA-N 0 0 184.239 0.358 10 0 ACAERN CCn1ccnc1C[C@H](O)[C@@H](C)OC 86751696 572978100 /nfs/dbraw/zinc/97/81/00/572978100.db2.gz BHJPZGOIBNYMSQ-BDAKNGLRSA-N 0 0 198.266 0.841 10 0 ACAERN CCn1ccnc1-c1ccc(N)nn1 84026842 572978110 /nfs/dbraw/zinc/97/81/10/572978110.db2.gz RRRFQUDCYYFQAV-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CC[C@@H]1C[C@H]1N1N[C@](C)(COC)C1=O 713810781 572978118 /nfs/dbraw/zinc/97/81/18/572978118.db2.gz KEEGUICFLQUUIO-NQMVMOMDSA-N 0 0 198.266 0.537 10 0 ACAERN CCCn1ccnc1C[C@@H](O)COC 86751290 572978125 /nfs/dbraw/zinc/97/81/25/572978125.db2.gz AMENYGRAMICSAI-SECBINFHSA-N 0 0 198.266 0.843 10 0 ACAERN COC(C)(C)[C@H](O)Cc1nccn1C 86751675 572978168 /nfs/dbraw/zinc/97/81/68/572978168.db2.gz LTNIVJNGLHFRBM-MRVPVSSYSA-N 0 0 198.266 0.749 10 0 ACAERN CCO[C@H](C)C(=O)Cc1nccn1C 86750997 572978179 /nfs/dbraw/zinc/97/81/79/572978179.db2.gz UXKCTVLODJLHIV-MRVPVSSYSA-N 0 0 196.250 0.957 10 0 ACAERN CSc1nn2c(=O)ccnc2s1 59628318 572978207 /nfs/dbraw/zinc/97/82/07/572978207.db2.gz QQKTWPPZKDSPKQ-UHFFFAOYSA-N 0 0 199.260 0.873 10 0 ACAERN Cc1nc(Cl)nc(-n2cncn2)n1 84025423 572978213 /nfs/dbraw/zinc/97/82/13/572978213.db2.gz LYBFZQHWPFUVMR-UHFFFAOYSA-N 0 0 196.601 0.414 10 0 ACAERN CCCn1ccnc1C[C@H](O)COC 86751288 572978215 /nfs/dbraw/zinc/97/82/15/572978215.db2.gz AMENYGRAMICSAI-VIFPVBQESA-N 0 0 198.266 0.843 10 0 ACAERN CCCCCNc1cc(=O)nc(N)[nH]1 238190847 572978239 /nfs/dbraw/zinc/97/82/39/572978239.db2.gz YFDYWVQZFNHGBR-UHFFFAOYSA-N 0 0 196.254 0.954 10 0 ACAERN Cn1ccnc1-c1ccc(N)nn1 84026826 572978249 /nfs/dbraw/zinc/97/82/49/572978249.db2.gz VHSYGWIQDOKICA-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN O=C([O-])/C=C\[NH+]1CCCC1 59610076 572978252 /nfs/dbraw/zinc/97/82/52/572978252.db2.gz DNQXWCKDUGHASL-UTCJRWHESA-N 0 0 141.170 0.681 10 0 ACAERN CC(=O)NC[C@H](O)CC(=O)C(C)C 238190270 572978265 /nfs/dbraw/zinc/97/82/65/572978265.db2.gz IXHFPSGDFZWSOV-MRVPVSSYSA-N 0 0 187.239 0.099 10 0 ACAERN COCOc1cccc(N)c1O 59625939 572978277 /nfs/dbraw/zinc/97/82/77/572978277.db2.gz BDJUBSAWGVRQIB-UHFFFAOYSA-N 0 0 169.180 0.957 10 0 ACAERN CCCCCC[NH2+][C@H](CO)C(=O)[O-] 238189468 572978289 /nfs/dbraw/zinc/97/82/89/572978289.db2.gz QDSMWVABWPRCII-MRVPVSSYSA-N 0 0 189.255 0.602 10 0 ACAERN CSC[C@@H](O)Cc1nccn1C 86751335 572978295 /nfs/dbraw/zinc/97/82/95/572978295.db2.gz QLJNLZUCHZYROE-ZETCQYMHSA-N 0 0 186.280 0.687 10 0 ACAERN CCn1ccnc1C[C@H](O)[C@H](C)OC 86751699 572978312 /nfs/dbraw/zinc/97/83/12/572978312.db2.gz BHJPZGOIBNYMSQ-IUCAKERBSA-N 0 0 198.266 0.841 10 0 ACAERN CCOC[C@H](O)Cc1nccn1C 86751615 572978317 /nfs/dbraw/zinc/97/83/17/572978317.db2.gz DHQLXWRVSUXANY-MRVPVSSYSA-N 0 0 184.239 0.360 10 0 ACAERN CCn1ccnc1C[C@@H](O)[C@@H](C)OC 86751698 572978322 /nfs/dbraw/zinc/97/83/22/572978322.db2.gz BHJPZGOIBNYMSQ-RKDXNWHRSA-N 0 0 198.266 0.841 10 0 ACAERN O=C1CC[C@@H](O)C12CC2 196580600 572978350 /nfs/dbraw/zinc/97/83/50/572978350.db2.gz TYFXPSDRSSFIDZ-RXMQYKEDSA-N 0 0 126.155 0.490 10 0 ACAERN CCn1ccnc1C[C@@H](O)[C@H](C)OC 86751701 572978423 /nfs/dbraw/zinc/97/84/23/572978423.db2.gz BHJPZGOIBNYMSQ-DTWKUNHWSA-N 0 0 198.266 0.841 10 0 ACAERN CCO[C@H](C)[C@@H](O)Cc1nccn1C 86751382 572978436 /nfs/dbraw/zinc/97/84/36/572978436.db2.gz KYUZCWRDZHWCKA-BDAKNGLRSA-N 0 0 198.266 0.749 10 0 ACAERN CCOC[C@H](O)Cc1nccn1CC 86751621 572978502 /nfs/dbraw/zinc/97/85/02/572978502.db2.gz DURCJWQSKKQITE-SECBINFHSA-N 0 0 198.266 0.843 10 0 ACAERN CCO[C@H](C)[C@H](O)Cc1nccn1C 86751378 572978513 /nfs/dbraw/zinc/97/85/13/572978513.db2.gz KYUZCWRDZHWCKA-RKDXNWHRSA-N 0 0 198.266 0.749 10 0 ACAERN CSC[C@H](O)Cc1nccn1C 86751336 572978537 /nfs/dbraw/zinc/97/85/37/572978537.db2.gz QLJNLZUCHZYROE-SSDOTTSWSA-N 0 0 186.280 0.687 10 0 ACAERN COC(C)(C)C(=O)Cc1nccn1C 86751194 572979004 /nfs/dbraw/zinc/97/90/04/572979004.db2.gz ZVIDVBMCSYJFGK-UHFFFAOYSA-N 0 0 196.250 0.957 10 0 ACAERN CCn1ccnc1C[C@@H](O)CCOC 86751283 572978577 /nfs/dbraw/zinc/97/85/77/572978577.db2.gz PXHIWFPSKDHDSO-VIFPVBQESA-N 0 0 198.266 0.843 10 0 ACAERN Nc1cccc(-c2nonc2N)c1 59720724 572978588 /nfs/dbraw/zinc/97/85/88/572978588.db2.gz QPUBYZVMZQQQLI-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN CCO[C@@H](C)[C@H](O)Cc1nccn1C 86751376 572978589 /nfs/dbraw/zinc/97/85/89/572978589.db2.gz KYUZCWRDZHWCKA-DTWKUNHWSA-N 0 0 198.266 0.749 10 0 ACAERN CCCNc1ccc(NN)[nH+]n1 59732047 572978598 /nfs/dbraw/zinc/97/85/98/572978598.db2.gz NGYAXDDBSVTKGO-UHFFFAOYSA-N 0 0 167.216 0.584 10 0 ACAERN CN(C)CC(=O)Cc1nccn1C 86751186 572978611 /nfs/dbraw/zinc/97/86/11/572978611.db2.gz IEKZMNFTGPEERZ-UHFFFAOYSA-N 0 0 181.239 0.093 10 0 ACAERN CCn1ccnc1C[C@H](O)CCOC 86751281 572978625 /nfs/dbraw/zinc/97/86/25/572978625.db2.gz PXHIWFPSKDHDSO-SECBINFHSA-N 0 0 198.266 0.843 10 0 ACAERN CC(C)OCCOc1cnc(N)nc1 238192733 572978635 /nfs/dbraw/zinc/97/86/35/572978635.db2.gz GCZRUWWXWCVCKQ-UHFFFAOYSA-N 0 0 197.238 0.863 10 0 ACAERN COc1nccn1C 59674001 572978647 /nfs/dbraw/zinc/97/86/47/572978647.db2.gz OKVDGQVSUDTBJI-UHFFFAOYSA-N 0 0 112.132 0.429 10 0 ACAERN COC(C)(C)[C@@H](O)Cc1nccn1C 86751676 572978673 /nfs/dbraw/zinc/97/86/73/572978673.db2.gz LTNIVJNGLHFRBM-QMMMGPOBSA-N 0 0 198.266 0.749 10 0 ACAERN COCc1ccc(C(N)=O)cn1 59679694 572978703 /nfs/dbraw/zinc/97/87/03/572978703.db2.gz AHMOYPMMAJTJFJ-UHFFFAOYSA-N 0 0 166.180 0.327 10 0 ACAERN CC(C)CNc1ccc(NN)[nH+]n1 59732053 572978738 /nfs/dbraw/zinc/97/87/38/572978738.db2.gz IHJAWHHPYZFENE-UHFFFAOYSA-N 0 0 181.243 0.830 10 0 ACAERN CN(C)C(=O)c1cc(N)ccc1N 116901003 572978750 /nfs/dbraw/zinc/97/87/50/572978750.db2.gz ITGFTQPOJRFWET-UHFFFAOYSA-N 0 0 179.223 0.553 10 0 ACAERN CC(=O)[C@H](CO)C/C=C1/CCOC1=O 238193337 572979206 /nfs/dbraw/zinc/97/92/06/572979206.db2.gz LIRAVELGIAGWJX-JWNFGPPVSA-N 0 0 198.218 0.447 10 0 ACAERN COCCC[C@H](O)Cc1nccn1C 86751417 572978804 /nfs/dbraw/zinc/97/88/04/572978804.db2.gz INRZSPGHJGIEEZ-VIFPVBQESA-N 0 0 198.266 0.750 10 0 ACAERN COCCC[C@@H](O)Cc1nccn1C 86751415 572978833 /nfs/dbraw/zinc/97/88/33/572978833.db2.gz INRZSPGHJGIEEZ-SECBINFHSA-N 0 0 198.266 0.750 10 0 ACAERN CCC(CC)c1nnc([C@@H](N)CO)o1 238194811 572978852 /nfs/dbraw/zinc/97/88/52/572978852.db2.gz AKQZVVRJGAQKHW-ZETCQYMHSA-N 0 0 199.254 0.965 10 0 ACAERN COCCOC[C@H](O)c1cncnc1 234961138 572978867 /nfs/dbraw/zinc/97/88/67/572978867.db2.gz VGYFSIWNAASDLI-VIFPVBQESA-N 0 0 198.222 0.173 10 0 ACAERN CO[C@@H](C)[C@@H](O)Cc1nccn1C 86751693 572978873 /nfs/dbraw/zinc/97/88/73/572978873.db2.gz CBCLHRGLNNWASG-YUMQZZPRSA-N 0 0 184.239 0.358 10 0 ACAERN CCOC[C@@H](O)Cc1nccn1C 86751617 572978879 /nfs/dbraw/zinc/97/88/79/572978879.db2.gz DHQLXWRVSUXANY-QMMMGPOBSA-N 0 0 184.239 0.360 10 0 ACAERN CC(=O)CC[C@H]1COCCO1 196581984 572978908 /nfs/dbraw/zinc/97/89/08/572978908.db2.gz CPYWCLXNZWZRGY-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN CCO[C@@H](C)C(=O)Cc1nccn1C 86750996 572978911 /nfs/dbraw/zinc/97/89/11/572978911.db2.gz UXKCTVLODJLHIV-QMMMGPOBSA-N 0 0 196.250 0.957 10 0 ACAERN COCCC(=O)Cc1nccn1C 86750895 572978930 /nfs/dbraw/zinc/97/89/30/572978930.db2.gz CDQZSYJDOXMEAH-UHFFFAOYSA-N 0 0 182.223 0.568 10 0 ACAERN O[C@@H]1[C@H](O)CC12CCC2 59693041 572978938 /nfs/dbraw/zinc/97/89/38/572978938.db2.gz CLWNTDMJZGKTDD-PHDIDXHHSA-N 0 0 128.171 0.282 10 0 ACAERN CC1=C[C@](C)([C@@H](C)O)OC1=O 196580562 572978943 /nfs/dbraw/zinc/97/89/43/572978943.db2.gz ZAAQYZIYXSQCGG-HTRCEHHLSA-N 0 0 156.181 0.629 10 0 ACAERN CC1=C[C@@](C)([C@@H](C)O)OC1=O 196580551 572978945 /nfs/dbraw/zinc/97/89/45/572978945.db2.gz ZAAQYZIYXSQCGG-SVRRBLITSA-N 0 0 156.181 0.629 10 0 ACAERN CCC(=O)CC(OC)(OC)OC 238194818 572978983 /nfs/dbraw/zinc/97/89/83/572978983.db2.gz FIWBDOSOLWHXHL-UHFFFAOYSA-N 0 0 176.212 0.949 10 0 ACAERN CO[C@H](C)[C@@H](O)Cc1nccn1C 86751694 572978985 /nfs/dbraw/zinc/97/89/85/572978985.db2.gz CBCLHRGLNNWASG-SFYZADRCSA-N 0 0 184.239 0.358 10 0 ACAERN CCCOC[C@H](O)Cc1nccn1C 86751307 572979065 /nfs/dbraw/zinc/97/90/65/572979065.db2.gz AGNYKIOTQGXWRE-SECBINFHSA-N 0 0 198.266 0.750 10 0 ACAERN CCn1ccnc1CC(=O)CN(C)C 86751188 572979069 /nfs/dbraw/zinc/97/90/69/572979069.db2.gz ASRFZEDUYDYZGR-UHFFFAOYSA-N 0 0 195.266 0.576 10 0 ACAERN CCCCCOCOC[C@H](O)CO 238194411 572979071 /nfs/dbraw/zinc/97/90/71/572979071.db2.gz HOYWKQKCONJCES-SECBINFHSA-N 0 0 192.255 0.521 10 0 ACAERN COCCOCc1cnc(N)s1 86766732 572979129 /nfs/dbraw/zinc/97/91/29/572979129.db2.gz OMPURIDQMANAFD-UHFFFAOYSA-N 0 0 188.252 0.888 10 0 ACAERN CC(=O)[C@H](CO)[C@H](O)c1ccccn1 238193522 572979359 /nfs/dbraw/zinc/97/93/59/572979359.db2.gz YTUGLVNGIRYTPW-WPRPVWTQSA-N 0 0 195.218 0.313 10 0 ACAERN OCCSCc1ccncn1 59711922 572979378 /nfs/dbraw/zinc/97/93/78/572979378.db2.gz IIJADHQFJSSMHU-UHFFFAOYSA-N 0 0 170.237 0.702 10 0 ACAERN CC(C)C[C@H]([NH3+])C[C@H](O)C(=O)[O-] 238191946 572979437 /nfs/dbraw/zinc/97/94/37/572979437.db2.gz PPJCDZQNUMLOFA-BQBZGAKWSA-N 0 0 175.228 0.195 10 0 ACAERN CC(=O)[C@H](CO)[C@@H](O)c1ccccn1 238193487 572979511 /nfs/dbraw/zinc/97/95/11/572979511.db2.gz YTUGLVNGIRYTPW-WCBMZHEXSA-N 0 0 195.218 0.313 10 0 ACAERN Cc1[nH]c2nnnn2c(=O)c1C(C)C 238193696 572979585 /nfs/dbraw/zinc/97/95/85/572979585.db2.gz DAPFSHDFAVKGCK-UHFFFAOYSA-N 0 0 193.210 0.244 10 0 ACAERN CC(=O)[C@H](CO)[C@H](O)c1ccccc1 238193504 572979614 /nfs/dbraw/zinc/97/96/14/572979614.db2.gz OUVMSUBKXXCILV-WDEREUQCSA-N 0 0 194.230 0.918 10 0 ACAERN CCCCCOC(=O)[C@](C)(O)CO 238193039 572979590 /nfs/dbraw/zinc/97/95/90/572979590.db2.gz GHGDTFCOYSOZGW-SECBINFHSA-N 0 0 190.239 0.463 10 0 ACAERN CC(C)C[C@H]([NH3+])C[C@@H](O)C(=O)[O-] 238191866 572979725 /nfs/dbraw/zinc/97/97/25/572979725.db2.gz PPJCDZQNUMLOFA-NKWVEPMBSA-N 0 0 175.228 0.195 10 0 ACAERN CCCCCOCOC[C@@H](O)CO 238194376 572979728 /nfs/dbraw/zinc/97/97/28/572979728.db2.gz HOYWKQKCONJCES-VIFPVBQESA-N 0 0 192.255 0.521 10 0 ACAERN C[C@H]([NH3+])CS(=O)(=O)c1ccccc1 59732135 572979740 /nfs/dbraw/zinc/97/97/40/572979740.db2.gz ZJWKFMCVYVZEFB-QMMMGPOBSA-N 0 0 199.275 0.808 10 0 ACAERN CCCCCOC[C@H]([NH3+])C(=O)NC 238194947 572979772 /nfs/dbraw/zinc/97/97/72/572979772.db2.gz BPQUBEODOQJPTI-QMMMGPOBSA-N 0 0 188.271 0.267 10 0 ACAERN COCCCNc1ccc(NN)[nH+]n1 59732067 572979780 /nfs/dbraw/zinc/97/97/80/572979780.db2.gz ZJUPXEKCYWNQKA-UHFFFAOYSA-N 0 0 197.242 0.211 10 0 ACAERN C[C@H]1CCN(c2ccncn2)[C@H]1CO 299909050 572980714 /nfs/dbraw/zinc/98/07/14/572980714.db2.gz JQTLVPIJAZQOIH-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@H]1CC[N@H+](/C=C/C(=O)[O-])[C@H]1CO 299903788 572979891 /nfs/dbraw/zinc/97/98/91/572979891.db2.gz BGFWFCGHHTUTAV-VKTMEOEOSA-N 0 0 185.223 0.287 10 0 ACAERN C=CC(=O)N(C)C[C@@H](C)O 51819692 572979937 /nfs/dbraw/zinc/97/99/37/572979937.db2.gz NHISOSFLESCFIC-ZCFIWIBFSA-N 0 0 143.186 0.012 10 0 ACAERN Cc1cccnc1-c1nc(CN)no1 51813743 572979939 /nfs/dbraw/zinc/97/99/39/572979939.db2.gz VRUIPYWCWQBMMW-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN O=Cc1ccc(OCCCO)cn1 86792203 572981306 /nfs/dbraw/zinc/98/13/06/572981306.db2.gz IPNVCLQRXXGJAW-UHFFFAOYSA-N 0 0 181.191 0.655 10 0 ACAERN CC(C)CN1CCOC(=O)C1=O 116920773 572981307 /nfs/dbraw/zinc/98/13/07/572981307.db2.gz YFQHPMWWQBSMRE-UHFFFAOYSA-N 0 0 171.196 0.028 10 0 ACAERN CO[C@H]1CN(N)CC[C@H]1C 299906617 572980023 /nfs/dbraw/zinc/98/00/23/572980023.db2.gz HHKAPEUYIFFEBP-RQJHMYQMSA-N 0 0 144.218 0.217 10 0 ACAERN C[C@H]1CCN(c2nncs2)[C@H]1CO 299907212 572980026 /nfs/dbraw/zinc/98/00/26/572980026.db2.gz HAHRKTDPUXTWAO-BQBZGAKWSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H]1CCN(c2nncs2)[C@H]1CO 299907213 572980029 /nfs/dbraw/zinc/98/00/29/572980029.db2.gz HAHRKTDPUXTWAO-RQJHMYQMSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@H](O)CN(C)c1nccn1C 51821135 572980052 /nfs/dbraw/zinc/98/00/52/572980052.db2.gz AVCFKDIKYFHNCB-ZETCQYMHSA-N 0 0 169.228 0.237 10 0 ACAERN C/C=C/CN1C[C@@H](CO)O[C@H](C)C1 299907660 572980160 /nfs/dbraw/zinc/98/01/60/572980160.db2.gz IOETZXPHOKDXSY-OKWQPMOJSA-N 0 0 185.267 0.644 10 0 ACAERN CO[C@@H]1CN(N)CC[C@H]1C 299906616 572980210 /nfs/dbraw/zinc/98/02/10/572980210.db2.gz HHKAPEUYIFFEBP-RNFRBKRXSA-N 0 0 144.218 0.217 10 0 ACAERN C[C@H]1CCN(c2ncns2)[C@H]1CO 299909744 572980286 /nfs/dbraw/zinc/98/02/86/572980286.db2.gz KRMCYLHQSMCESI-BQBZGAKWSA-N 0 0 199.279 0.745 10 0 ACAERN CC(C)CCCN1CC(=O)NC1=O 86786726 572980420 /nfs/dbraw/zinc/98/04/20/572980420.db2.gz BWGXALWZWIMKJH-UHFFFAOYSA-N 0 0 184.239 0.974 10 0 ACAERN O=Cc1ccc(OCCO)cn1 86792121 572980443 /nfs/dbraw/zinc/98/04/43/572980443.db2.gz CERRCUPNFBVJMO-UHFFFAOYSA-N 0 0 167.164 0.265 10 0 ACAERN C[C@@H]([NH2+]Cc1ccc(O)cn1)C(=O)[O-] 86791631 572980594 /nfs/dbraw/zinc/98/05/94/572980594.db2.gz GLPYYWUICUHCPE-ZCFIWIBFSA-N 0 0 196.206 0.350 10 0 ACAERN O=C([O-])CC[NH2+]Cc1ccc(O)cn1 86790683 572980650 /nfs/dbraw/zinc/98/06/50/572980650.db2.gz YUZOLUCJKJPMGU-UHFFFAOYSA-N 0 0 196.206 0.352 10 0 ACAERN C[C@@H]1CC[N@H+](/C=C/C(=O)[O-])[C@H]1CO 299903787 572980737 /nfs/dbraw/zinc/98/07/37/572980737.db2.gz BGFWFCGHHTUTAV-UPULXCRASA-N 0 0 185.223 0.287 10 0 ACAERN NC(=O)CCOc1ccc(C=O)nc1 86792205 572980739 /nfs/dbraw/zinc/98/07/39/572980739.db2.gz MISSPJCCLRYPOF-UHFFFAOYSA-N 0 0 194.190 0.148 10 0 ACAERN C[C@H]1CN(CCF)C[C@H](CO)O1 299903380 572980936 /nfs/dbraw/zinc/98/09/36/572980936.db2.gz DNTSJHDYVCFLIG-JGVFFNPUSA-N 0 0 177.219 0.038 10 0 ACAERN COCOc1ccc(C=O)nc1 86792248 572980984 /nfs/dbraw/zinc/98/09/84/572980984.db2.gz ZRMRGKIZVXECRI-UHFFFAOYSA-N 0 0 167.164 0.877 10 0 ACAERN C[S@@](N)(=O)=NC/C=C/C1CC1 404828696 572981011 /nfs/dbraw/zinc/98/10/11/572981011.db2.gz HMLBZWKNCGAFBH-VUDBWIFFSA-N 0 0 174.269 0.924 10 0 ACAERN C[C@H]([NH2+]Cc1ccc(O)cn1)C(=O)[O-] 86791628 572981012 /nfs/dbraw/zinc/98/10/12/572981012.db2.gz GLPYYWUICUHCPE-LURJTMIESA-N 0 0 196.206 0.350 10 0 ACAERN C/C=C/C(=O)N(C)C[C@H](C)O 51818144 572981023 /nfs/dbraw/zinc/98/10/23/572981023.db2.gz HSZGALRULMDAAQ-KPJROHGDSA-N 0 0 157.213 0.402 10 0 ACAERN COC(=O)/C=C/N1CC[C@@H](C)[C@H](O)C1 299908371 572981053 /nfs/dbraw/zinc/98/10/53/572981053.db2.gz JJLXFRHASLWQDP-FVOAXITGSA-N 0 0 199.250 0.376 10 0 ACAERN C[C@H](Oc1ccc(C[NH3+])nc1)C(=O)[O-] 86789713 572981081 /nfs/dbraw/zinc/98/10/81/572981081.db2.gz DVZKSFRJJLDLAH-LURJTMIESA-N 0 0 196.206 0.392 10 0 ACAERN C[C@@H]1CCN(c2ncns2)[C@H]1CO 299909745 572981084 /nfs/dbraw/zinc/98/10/84/572981084.db2.gz KRMCYLHQSMCESI-RQJHMYQMSA-N 0 0 199.279 0.745 10 0 ACAERN CSCCCN1CC(=O)NC1=O 86786477 572981133 /nfs/dbraw/zinc/98/11/33/572981133.db2.gz MMRAQDGCVBLTBG-UHFFFAOYSA-N 0 0 188.252 0.291 10 0 ACAERN COC(=O)/C=C/N1CC[C@H](C)[C@H](O)C1 299908372 572981137 /nfs/dbraw/zinc/98/11/37/572981137.db2.gz JJLXFRHASLWQDP-HNEWHRDISA-N 0 0 199.250 0.376 10 0 ACAERN C=CC(=O)N(C)C[C@H](C)O 51819691 572981232 /nfs/dbraw/zinc/98/12/32/572981232.db2.gz NHISOSFLESCFIC-LURJTMIESA-N 0 0 143.186 0.012 10 0 ACAERN CNC(=O)COc1ccc(C=O)nc1 86792272 572981280 /nfs/dbraw/zinc/98/12/80/572981280.db2.gz DBPBYYDTZXPSLL-UHFFFAOYSA-N 0 0 194.190 0.019 10 0 ACAERN C[C@@H]1CN(CCF)C[C@H](CO)O1 299903379 572981293 /nfs/dbraw/zinc/98/12/93/572981293.db2.gz DNTSJHDYVCFLIG-HTQZYQBOSA-N 0 0 177.219 0.038 10 0 ACAERN C/C=C/C(=O)N(C)C[C@@H](C)O 51818143 572981323 /nfs/dbraw/zinc/98/13/23/572981323.db2.gz HSZGALRULMDAAQ-SMMXGFFBSA-N 0 0 157.213 0.402 10 0 ACAERN C[C@H](O)CN(C)c1ccc(N)cn1 51819629 572981330 /nfs/dbraw/zinc/98/13/30/572981330.db2.gz DGTXKWVVKQDTMP-ZETCQYMHSA-N 0 0 181.239 0.481 10 0 ACAERN C[C@@H]1CCN(c2ccncn2)[C@H]1CO 299909049 572981380 /nfs/dbraw/zinc/98/13/80/572981380.db2.gz JQTLVPIJAZQOIH-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN N[C@H](C[NH2+]CC1(C2CC2)CC1)C(=O)[O-] 236308914 572981548 /nfs/dbraw/zinc/98/15/48/572981548.db2.gz WCGGVPCDJIDCRF-MRVPVSSYSA-N 0 0 198.266 0.178 10 0 ACAERN C[C@H]1CCN(Cc2ncno2)C[C@H]1O 299910992 572981556 /nfs/dbraw/zinc/98/15/56/572981556.db2.gz MMCHJPWPKYCIOM-JGVFFNPUSA-N 0 0 197.238 0.272 10 0 ACAERN COC(=O)COc1ccc(C=O)nc1 86792372 572981594 /nfs/dbraw/zinc/98/15/94/572981594.db2.gz BDZYHKACCPSHOH-UHFFFAOYSA-N 0 0 195.174 0.446 10 0 ACAERN C[C@@H](Oc1ccc(C=O)nc1)C(N)=O 86792428 572981608 /nfs/dbraw/zinc/98/16/08/572981608.db2.gz NXRSUWRFBXTDIC-ZCFIWIBFSA-N 0 0 194.190 0.147 10 0 ACAERN C[C@@H]1CC[N@@H+]([C@H](C)C(=O)[O-])[C@@H]1CO 299912046 572981624 /nfs/dbraw/zinc/98/16/24/572981624.db2.gz 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/nfs/dbraw/zinc/98/20/41/572982041.db2.gz CCPXAYSRAMRAOD-NSCUHMNNSA-N 0 0 155.197 0.721 10 0 ACAERN CC[C@](C)([NH3+])C(=O)NCC(C)(C)O 86807798 572982094 /nfs/dbraw/zinc/98/20/94/572982094.db2.gz YDDMHICQCJEBFC-VIFPVBQESA-N 0 0 188.271 0.001 10 0 ACAERN CC[C@](C)([NH3+])C(=O)NCC[C@@H](C)O 86807684 572982257 /nfs/dbraw/zinc/98/22/57/572982257.db2.gz LYKSFDKFQFZZTQ-APPZFPTMSA-N 0 0 188.271 0.001 10 0 ACAERN C[C@H]1CCN(Cc2ncon2)C[C@H]1O 299914606 572982415 /nfs/dbraw/zinc/98/24/15/572982415.db2.gz QHFKUYWZBHUDCU-JGVFFNPUSA-N 0 0 197.238 0.272 10 0 ACAERN C[C@@H]1CCN(Cc2ncon2)C[C@H]1O 299914605 572982423 /nfs/dbraw/zinc/98/24/23/572982423.db2.gz QHFKUYWZBHUDCU-HTQZYQBOSA-N 0 0 197.238 0.272 10 0 ACAERN CC1(C)COCC[N@@H+]1C/C=C/C(=O)[O-] 51859687 572982473 /nfs/dbraw/zinc/98/24/73/572982473.db2.gz COMZXDXXBOYPCV-ONEGZZNKSA-N 0 0 199.250 0.738 10 0 ACAERN C[C@H]1C[N@H+](C/C=C/C(=O)[O-])[C@H](C)CO1 51859527 572982534 /nfs/dbraw/zinc/98/25/34/572982534.db2.gz YACWKHJVUYQKQT-BKIAHZASSA-N 0 0 199.250 0.736 10 0 ACAERN N[C@H](C[NH2+]C[C@@H]1CC=CCC1)C(=O)[O-] 236309992 572982559 /nfs/dbraw/zinc/98/25/59/572982559.db2.gz SIVYKIHXZLHDNB-RKDXNWHRSA-N 0 0 198.266 0.344 10 0 ACAERN CO[C@@H]1C[N@@H+](/C=C/C(=O)[O-])CC[C@H]1C 299901040 572982897 /nfs/dbraw/zinc/98/28/97/572982897.db2.gz ALFVPJSPYBRFFF-FVOAXITGSA-N 0 0 199.250 0.942 10 0 ACAERN CC[C@](C)([NH3+])C(=O)NCC[C@H](C)O 86807692 572982907 /nfs/dbraw/zinc/98/29/07/572982907.db2.gz LYKSFDKFQFZZTQ-CBAPKCEASA-N 0 0 188.271 0.001 10 0 ACAERN CC[C@@](C)([NH3+])C(=O)NCC[C@@H](C)O 86807688 572983075 /nfs/dbraw/zinc/98/30/75/572983075.db2.gz LYKSFDKFQFZZTQ-VXNVDRBHSA-N 0 0 188.271 0.001 10 0 ACAERN CC[C@@](C)([NH3+])C(=O)NCC[C@H](C)O 86807695 572983089 /nfs/dbraw/zinc/98/30/89/572983089.db2.gz LYKSFDKFQFZZTQ-IONNQARKSA-N 0 0 188.271 0.001 10 0 ACAERN [NH3+]C1CC[NH+](C/C=C/C(=O)[O-])CC1 51859621 572983143 /nfs/dbraw/zinc/98/31/43/572983143.db2.gz LDZPBMJUSASKNZ-OWOJBTEDSA-N 0 0 184.239 0.050 10 0 ACAERN C[C@H]1CCN(c2nccn2C)[C@H]1CO 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/nfs/dbraw/zinc/99/76/61/572997661.db2.gz BVZBLIYFPDNQND-UHFFFAOYSA-N 0 0 165.196 0.816 10 0 ACAERN CN(C)c1ccc([C@H]([NH3+])CO)o1 104524878 572997669 /nfs/dbraw/zinc/99/76/69/572997669.db2.gz JRSIDFMTGWZPTE-ZCFIWIBFSA-N 0 0 170.212 0.338 10 0 ACAERN CCCOC[C@H](O)c1ncnn1C 308219647 572997709 /nfs/dbraw/zinc/99/77/09/572997709.db2.gz NVPOFRJLGXRZDU-ZETCQYMHSA-N 0 0 185.227 0.275 10 0 ACAERN OCc1cccc([C@@H]2CC[NH2+]2)n1 104525521 572997749 /nfs/dbraw/zinc/99/77/49/572997749.db2.gz PQCIRLPKVDBIPS-QMMMGPOBSA-N 0 0 164.208 0.608 10 0 ACAERN [O-][n+]1cc2ccccc2[n+]([O-])c1 113290239 572997769 /nfs/dbraw/zinc/99/77/69/572997769.db2.gz BSXGDPBUOHFNRW-UHFFFAOYSA-N 0 0 162.148 0.107 10 0 ACAERN CCN(C)c1nc(N)nc(N)c1N=O 238240866 572997779 /nfs/dbraw/zinc/99/77/79/572997779.db2.gz FRUDWNYUZPSIJL-UHFFFAOYSA-N 0 0 196.214 0.495 10 0 ACAERN CC(C)(C)c1nc(N)cc(N)[nH+]1 87909108 572997795 /nfs/dbraw/zinc/99/77/95/572997795.db2.gz WREFNGKAVUBRTD-UHFFFAOYSA-N 0 0 166.228 0.939 10 0 ACAERN CC(C)c1nc(N)cc(N)[nH+]1 87909107 572997814 /nfs/dbraw/zinc/99/78/14/572997814.db2.gz DSUAPWMPONPYJU-UHFFFAOYSA-N 0 0 152.201 0.764 10 0 ACAERN CCOC[C@H](NC)c1ncnn1CC 308476512 572997827 /nfs/dbraw/zinc/99/78/27/572997827.db2.gz LDYLZHNRGVRWQO-QMMMGPOBSA-N 0 0 198.270 0.595 10 0 ACAERN Nc1ccc([C@H]2CNC(=O)N2)cc1 257918219 572997860 /nfs/dbraw/zinc/99/78/60/572997860.db2.gz RBHIGPPEIYOGPK-MRVPVSSYSA-N 0 0 177.207 0.623 10 0 ACAERN C[C@H](O)CCN1C(=O)CC2(CC2)N1C 257919901 572997943 /nfs/dbraw/zinc/99/79/43/572997943.db2.gz XZOMVUUQPQSXEJ-QMMMGPOBSA-N 0 0 198.266 0.369 10 0 ACAERN CCn1nc(N)c2c1COC2 258470594 572997945 /nfs/dbraw/zinc/99/79/45/572997945.db2.gz IGRPOTBNYUTQCL-UHFFFAOYSA-N 0 0 153.185 0.515 10 0 ACAERN CCCCC1=NNC(=O)[C@H](O)C1 238241883 572997949 /nfs/dbraw/zinc/99/79/49/572997949.db2.gz WCMNOXQWUPVABR-SSDOTTSWSA-N 0 0 170.212 0.413 10 0 ACAERN C[C@H]1CN(c2nnc(CN)o2)C[C@@H]1C 235680775 572997954 /nfs/dbraw/zinc/99/79/54/572997954.db2.gz KTCFZRUVKIVCDV-BQBZGAKWSA-N 0 0 196.254 0.621 10 0 ACAERN CCc1nc(N[C@@H](C)CO)cc(N)[nH+]1 87906303 572997970 /nfs/dbraw/zinc/99/79/70/572997970.db2.gz OZYQJAQWYGHKKW-LURJTMIESA-N 0 0 196.254 0.414 10 0 ACAERN CC(=O)NCC[N@@H+](CCF)C(C)C 308218301 572997971 /nfs/dbraw/zinc/99/79/71/572997971.db2.gz AYVOQXQZCAARHC-UHFFFAOYSA-N 0 0 190.262 0.802 10 0 ACAERN CCc1nc(N)c(C)c(OC)n1 87918171 572998031 /nfs/dbraw/zinc/99/80/31/572998031.db2.gz REMKPKFIYGJVBY-UHFFFAOYSA-N 0 0 167.212 0.938 10 0 ACAERN CCOCCSC(=S)NN 104533079 572998033 /nfs/dbraw/zinc/99/80/33/572998033.db2.gz GEOPYPWVPJOBQG-UHFFFAOYSA-N 0 0 180.298 0.504 10 0 ACAERN C[C@H](O)Cc1noc(C2CC2)n1 258208957 572998044 /nfs/dbraw/zinc/99/80/44/572998044.db2.gz ZTJWSBPKGMIQAG-YFKPBYRVSA-N 0 0 168.196 0.870 10 0 ACAERN CCc1nc(N)cc(-n2cncn2)n1 87906535 572998074 /nfs/dbraw/zinc/99/80/74/572998074.db2.gz UIXODOUSZJAJKS-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN CON(C)C(=O)[C@H]1CC[C@H](C)O1 87917212 572998105 /nfs/dbraw/zinc/99/81/05/572998105.db2.gz ZSUSYKYTHHENII-NKWVEPMBSA-N 0 0 173.212 0.574 10 0 ACAERN COC(=O)/C=C/[C@H](C(C)=O)[C@H](C)O 308219525 572998158 /nfs/dbraw/zinc/99/81/58/572998158.db2.gz NPUAQKAONGMANW-SCLBYUHSSA-N 0 0 186.207 0.302 10 0 ACAERN NOCc1ccccc1-n1ccnn1 258209696 572998187 /nfs/dbraw/zinc/99/81/87/572998187.db2.gz ZELWYYBTHDLCRA-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN CCN(c1cncc(=NN)[nH]1)C(C)C 87905570 572998208 /nfs/dbraw/zinc/99/82/08/572998208.db2.gz SEYVJUWBUYGYLS-UHFFFAOYSA-N 0 0 195.270 0.997 10 0 ACAERN CC[N@@H+]1CC[C@](COC)(C(=O)[O-])C1 308219627 572998218 /nfs/dbraw/zinc/99/82/18/572998218.db2.gz NUCRJRBXARQQDT-VIFPVBQESA-N 0 0 187.239 0.429 10 0 ACAERN Cc1cccc([C@](C)([NH3+])CO)n1 104524956 572998233 /nfs/dbraw/zinc/99/82/33/572998233.db2.gz RHBMWZVDQZJYLP-SECBINFHSA-N 0 0 166.224 0.556 10 0 ACAERN CC[C@H](C)Nc1cncc(=NN)[nH]1 87898011 572998281 /nfs/dbraw/zinc/99/82/81/572998281.db2.gz GJACCHMVWCWHJD-LURJTMIESA-N 0 0 181.243 0.973 10 0 ACAERN CO[C@@H](C)COC(=O)CC1COC1 308218904 572998641 /nfs/dbraw/zinc/99/86/41/572998641.db2.gz BLNMCOIPLGVPKP-ZETCQYMHSA-N 0 0 188.223 0.601 10 0 ACAERN CNC(=O)COCc1cccnc1 308219388 572998298 /nfs/dbraw/zinc/99/82/98/572998298.db2.gz BSHGETHWTOEIME-UHFFFAOYSA-N 0 0 180.207 0.344 10 0 ACAERN CCc1nc(N[C@H](C)CO)cc(N)[nH+]1 87906304 572998302 /nfs/dbraw/zinc/99/83/02/572998302.db2.gz OZYQJAQWYGHKKW-ZCFIWIBFSA-N 0 0 196.254 0.414 10 0 ACAERN CC1(C)C[C@H]2CNC(=S)N2C1 238241726 572998305 /nfs/dbraw/zinc/99/83/05/572998305.db2.gz WTXMUJZBZGZLFT-LURJTMIESA-N 0 0 170.281 0.975 10 0 ACAERN CC(C)CO[C@H](C)ON 113282878 572998329 /nfs/dbraw/zinc/99/83/29/572998329.db2.gz YTPIXKINEKWNFZ-LURJTMIESA-N 0 0 133.191 0.895 10 0 ACAERN CCOC(=O)[C@@H](F)c1ncn(C)n1 714781794 572998333 /nfs/dbraw/zinc/99/83/33/572998333.db2.gz IQVLBGDALUWHJH-YFKPBYRVSA-N 0 0 187.174 0.389 10 0 ACAERN Cn1cnc([C@]2(O)CCC[C@H]3C[C@H]32)n1 714780439 572998367 /nfs/dbraw/zinc/99/83/67/572998367.db2.gz FURFTAVHANAUKW-XKSSXDPKSA-N 0 0 193.250 0.823 10 0 ACAERN NN=c1nc(NN)c2ccsc2[nH]1 104533041 572998407 /nfs/dbraw/zinc/99/84/07/572998407.db2.gz LMJSJJBXNLVCKN-UHFFFAOYSA-N 0 0 196.239 0.263 10 0 ACAERN C[C@@H](O)c1ccc([C@H]([NH3+])C(=O)[O-])cc1 258209668 572998448 /nfs/dbraw/zinc/99/84/48/572998448.db2.gz ZDZPLBPJEXWIPM-MUWHJKNJSA-N 0 0 195.218 0.824 10 0 ACAERN C/C=C/C(=O)N(C)[C@H]1CCOC1 113315680 572998462 /nfs/dbraw/zinc/99/84/62/572998462.db2.gz AXGAEDUFPWTZPE-RTMURIBGSA-N 0 0 169.224 0.810 10 0 ACAERN OCCCc1nc(CO)co1 258211701 572998471 /nfs/dbraw/zinc/99/84/71/572998471.db2.gz ZWFOQTJQLWOFFY-UHFFFAOYSA-N 0 0 157.169 0.092 10 0 ACAERN CC[C@@](O)(COC)c1ncnn1C 308218913 572998521 /nfs/dbraw/zinc/99/85/21/572998521.db2.gz NMPDWBLPGWBOGX-MRVPVSSYSA-N 0 0 185.227 0.059 10 0 ACAERN NNC[C@@H](CO)C1CCCC1 258470641 572998526 /nfs/dbraw/zinc/99/85/26/572998526.db2.gz IHNKLDABGBCYLM-QMMMGPOBSA-N 0 0 158.245 0.248 10 0 ACAERN CCC1=C[C@H](O)C(=O)C1 238242137 572998561 /nfs/dbraw/zinc/99/85/61/572998561.db2.gz KJTHPPLRJDHPFA-LURJTMIESA-N 0 0 126.155 0.657 10 0 ACAERN CC1([C@H]2CCCNC2=O)OCCO1 238240586 572998602 /nfs/dbraw/zinc/99/86/02/572998602.db2.gz XPCKYKUTPQZGCZ-ZETCQYMHSA-N 0 0 185.223 0.276 10 0 ACAERN CCc1nc(NCCO)cc(NC)[nH+]1 87906171 572999196 /nfs/dbraw/zinc/99/91/96/572999196.db2.gz QPKGIAWGBTWPII-UHFFFAOYSA-N 0 0 196.254 0.485 10 0 ACAERN CONCc1ccc2[nH]c(=O)[nH]c2c1 258212064 572999127 /nfs/dbraw/zinc/99/91/27/572999127.db2.gz ZPBSYQUUVAPOBY-UHFFFAOYSA-N 0 0 193.206 0.920 10 0 ACAERN COCCCC[C@@H](NN)[C@H](C)OC 308219320 572999137 /nfs/dbraw/zinc/99/91/37/572999137.db2.gz NOFSIFOSDFODNA-DTWKUNHWSA-N 0 0 190.287 0.670 10 0 ACAERN CC(C)C[C@H]1COC[C@@H](C(=O)[O-])[NH2+]1 257922278 572999154 /nfs/dbraw/zinc/99/91/54/572999154.db2.gz RPRSSWOLQRBZCM-YUMQZZPRSA-N 0 0 187.239 0.474 10 0 ACAERN CON(C)C(=O)[C@@H]1CC[C@@H](C)O1 87917213 572999167 /nfs/dbraw/zinc/99/91/67/572999167.db2.gz ZSUSYKYTHHENII-RQJHMYQMSA-N 0 0 173.212 0.574 10 0 ACAERN CC[C@](O)(COC)c1ncnn1C 308218918 572999171 /nfs/dbraw/zinc/99/91/71/572999171.db2.gz NMPDWBLPGWBOGX-QMMMGPOBSA-N 0 0 185.227 0.059 10 0 ACAERN CON(CCO)C(=O)C1(C)CCC1 308476471 572999173 /nfs/dbraw/zinc/99/91/73/572999173.db2.gz LZDFCMAKFUCDAT-UHFFFAOYSA-N 0 0 187.239 0.559 10 0 ACAERN C[C@@]1(NN)Nc2ccccc2C(=O)O1 104533178 572999193 /nfs/dbraw/zinc/99/91/93/572999193.db2.gz MRGHMMGLQYMVES-VIFPVBQESA-N 0 0 193.206 0.406 10 0 ACAERN CNc1nc(=NN)[nH]c2ccccc12 87904343 572999417 /nfs/dbraw/zinc/99/94/17/572999417.db2.gz KESQNDSJPGDVRU-UHFFFAOYSA-N 0 0 189.222 0.957 10 0 ACAERN C[NH2+]Cc1cc(C(=O)[O-])on1 257919771 572999215 /nfs/dbraw/zinc/99/92/15/572999215.db2.gz NLVBENYYCHWHPM-UHFFFAOYSA-N 0 0 156.141 0.092 10 0 ACAERN NNc1cc(Cl)nc2nc[nH]c12 104541668 572999257 /nfs/dbraw/zinc/99/92/57/572999257.db2.gz FDXJEYPWYYCBTL-UHFFFAOYSA-N 0 0 183.602 0.897 10 0 ACAERN COC[C@@H](O)C[C@@H]1CCCCO1 128325982 572999301 /nfs/dbraw/zinc/99/93/01/572999301.db2.gz LFUWZRSFAKYTLB-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN N=NC1NC[C@@H](c2ccccc2)N1 104544274 572999303 /nfs/dbraw/zinc/99/93/03/572999303.db2.gz OXKITZSBNHRSFO-QMMMGPOBSA-N 0 0 176.223 0.150 10 0 ACAERN NN[C@H]1CCCCCC[C@@H]1O 104537217 572999371 /nfs/dbraw/zinc/99/93/71/572999371.db2.gz VBAUCDBABTUNNR-YUMQZZPRSA-N 0 0 158.245 0.533 10 0 ACAERN COC(=O)CCC1(C)COC1 258526206 572999384 /nfs/dbraw/zinc/99/93/84/572999384.db2.gz HSXKPKTYCCKTLJ-UHFFFAOYSA-N 0 0 158.197 0.976 10 0 ACAERN CNc1nc(NN)cn2ccnc12 87904349 572999401 /nfs/dbraw/zinc/99/94/01/572999401.db2.gz VHKADQHTVBBENT-UHFFFAOYSA-N 0 0 178.199 0.057 10 0 ACAERN CC(C)CN1C[C@H](CO)OC1=O 258210887 572999441 /nfs/dbraw/zinc/99/94/41/572999441.db2.gz OBBMLHUYHPIGBP-SSDOTTSWSA-N 0 0 173.212 0.456 10 0 ACAERN CCNc1nc(NN)cn2ccnc12 87904407 572999468 /nfs/dbraw/zinc/99/94/68/572999468.db2.gz KZPSUDRDNPAYNM-UHFFFAOYSA-N 0 0 192.226 0.447 10 0 ACAERN NNc1nnn(Cc2ccccc2)n1 104545458 572999518 /nfs/dbraw/zinc/99/95/18/572999518.db2.gz QAJDPCIEMQZLJS-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN CCO[C@H](C)O[C@H](C)O 113302965 572999520 /nfs/dbraw/zinc/99/95/20/572999520.db2.gz SRKOIXFFEHFSPT-RITPCOANSA-N 0 0 134.175 0.724 10 0 ACAERN NNC(=S)c1cccc(Cl)n1 104544037 572999533 /nfs/dbraw/zinc/99/95/33/572999533.db2.gz JBTWQFQINDGBEW-UHFFFAOYSA-N 0 0 187.655 0.874 10 0 ACAERN NNC[C@H](CO)C1CCCC1 258470639 572999577 /nfs/dbraw/zinc/99/95/77/572999577.db2.gz IHNKLDABGBCYLM-MRVPVSSYSA-N 0 0 158.245 0.248 10 0 ACAERN CCOC(=O)[C@H]1CCNc2n[nH]cc21 104545866 572999580 /nfs/dbraw/zinc/99/95/80/572999580.db2.gz GSSOGHFMJYOXSY-LURJTMIESA-N 0 0 195.222 0.872 10 0 ACAERN NN[C@H]1CCCC[C@@H]1F 104536991 572999596 /nfs/dbraw/zinc/99/95/96/572999596.db2.gz OHWOYSNBQVDINE-WDSKDSINSA-N 0 0 132.182 0.730 10 0 ACAERN COC[C@](C)(O)Cc1nc(C)nn1C 689785360 572999740 /nfs/dbraw/zinc/99/97/40/572999740.db2.gz JTXORLOPILFIDK-SECBINFHSA-N 0 0 199.254 0.063 10 0 ACAERN CC(C)[NH+]1CC([C@@H](F)C(=O)[O-])C1 257919458 572999626 /nfs/dbraw/zinc/99/96/26/572999626.db2.gz RFINFUQGGGVLOM-SSDOTTSWSA-N 0 0 175.203 0.749 10 0 ACAERN C[N@@H+](C1COC1)[C@@H](CO)C(C)(C)C 308218468 572999637 /nfs/dbraw/zinc/99/96/37/572999637.db2.gz BFRIIWXFVYBIFU-VIFPVBQESA-N 0 0 187.283 0.724 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1C1C[NH2+]C1 104538975 572999641 /nfs/dbraw/zinc/99/96/41/572999641.db2.gz DYJKLLFDOIJAFB-NKWVEPMBSA-N 0 0 155.197 0.317 10 0 ACAERN NN=c1nc2cccccc-2[nH]1 104541380 572999656 /nfs/dbraw/zinc/99/96/56/572999656.db2.gz RORDYAOCQRPGPH-UHFFFAOYSA-N 0 0 160.180 0.867 10 0 ACAERN NOCc1ccccc1N1C=NCC1 258211964 572999671 /nfs/dbraw/zinc/99/96/71/572999671.db2.gz ZNMOXPMNFOUZSX-UHFFFAOYSA-N 0 0 191.234 0.925 10 0 ACAERN C=CC(=O)OC[C@H](C)OC[C@@H](C)O 113267116 572999677 /nfs/dbraw/zinc/99/96/77/572999677.db2.gz KFBCKOGGYMGGHK-SFYZADRCSA-N 0 0 188.223 0.502 10 0 ACAERN C[C@@H](O)C(C)(C)[NH2+]CCCC(=O)[O-] 128272651 572999703 /nfs/dbraw/zinc/99/97/03/572999703.db2.gz IBCMXAYIPWEZEQ-SSDOTTSWSA-N 0 0 189.255 0.600 10 0 ACAERN NNc1nnc(NN)c2sccc12 104543087 572999712 /nfs/dbraw/zinc/99/97/12/572999712.db2.gz LBBAJSJAYYEETO-UHFFFAOYSA-N 0 0 196.239 0.263 10 0 ACAERN CC[C@H](C)NCc1nc(N)n(C)n1 128277771 572999728 /nfs/dbraw/zinc/99/97/28/572999728.db2.gz UAPHXNMVYNPRJD-LURJTMIESA-N 0 0 183.259 0.285 10 0 ACAERN COc1cc(C)c(C(N)N)c(OC)c1 259302751 572999729 /nfs/dbraw/zinc/99/97/29/572999729.db2.gz KFWFVXDWKADNTL-UHFFFAOYSA-N 0 0 196.250 0.928 10 0 ACAERN NNc1nc(F)c(Cl)nc1F 104544266 572999845 /nfs/dbraw/zinc/99/98/45/572999845.db2.gz MCELJQGWUXQUPY-UHFFFAOYSA-N 0 0 180.545 0.694 10 0 ACAERN CN(CC1CC1)C(=O)c1cc(N)on1 308476416 572999846 /nfs/dbraw/zinc/99/98/46/572999846.db2.gz KSELLCXXHBBUFK-UHFFFAOYSA-N 0 0 195.222 0.739 10 0 ACAERN Cc1[nH]nc(NN)c1Br 104538357 572999817 /nfs/dbraw/zinc/99/98/17/572999817.db2.gz QLQXBPCOJRSACV-UHFFFAOYSA-N 0 0 191.032 0.766 10 0 ACAERN CCCCC(=O)N[C@H](CO)CCO 308219003 572999818 /nfs/dbraw/zinc/99/98/18/572999818.db2.gz KIUXWUSOWDSXCK-QMMMGPOBSA-N 0 0 189.255 0.036 10 0 ACAERN C[C@@H](O)[C@@H](NN)c1ccccc1 104538659 572999823 /nfs/dbraw/zinc/99/98/23/572999823.db2.gz ICHJSRLBYYVCMJ-VXNVDRBHSA-N 0 0 166.224 0.572 10 0 ACAERN CON(CCO)C[C@@H]1CCCCO1 308471994 573000382 /nfs/dbraw/zinc/00/03/82/573000382.db2.gz KVENSJNYUGFTNS-VIFPVBQESA-N 0 0 189.255 0.411 10 0 ACAERN NN[C@@H]1Cc2ccccc2[C@H]1O 104538566 573000416 /nfs/dbraw/zinc/00/04/16/573000416.db2.gz JAVJCHLIQLEAGR-RKDXNWHRSA-N 0 0 164.208 0.108 10 0 ACAERN NNc1cnc2nc(Cl)ccc2n1 104540199 573000346 /nfs/dbraw/zinc/00/03/46/573000346.db2.gz VRNHFZKGJRUPOJ-UHFFFAOYSA-N 0 0 195.613 0.964 10 0 ACAERN CC(C)[NH2+]Cc1c[nH]nc1C(=O)[O-] 257919606 573000364 /nfs/dbraw/zinc/00/03/64/573000364.db2.gz NJNLNLUUQGIADN-UHFFFAOYSA-N 0 0 183.211 0.606 10 0 ACAERN CC(C)SC(=S)NN 104536871 573000447 /nfs/dbraw/zinc/00/04/47/573000447.db2.gz RQWJYSBYRWBAKY-UHFFFAOYSA-N 0 0 150.272 0.876 10 0 ACAERN CCC(=O)[C@H](C)CC(C)(CO)CO 308217938 573000385 /nfs/dbraw/zinc/00/03/85/573000385.db2.gz KAPYVKLJDFVXFA-MRVPVSSYSA-N 0 0 188.267 0.983 10 0 ACAERN Nc1nn(C2CC2)c2c1COCC2 257923621 573000395 /nfs/dbraw/zinc/00/03/95/573000395.db2.gz RTWVHAXQUODBLV-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN COC[C@@](C)(O)Cc1nc(C)nn1C 689785361 573000427 /nfs/dbraw/zinc/00/04/27/573000427.db2.gz JTXORLOPILFIDK-VIFPVBQESA-N 0 0 199.254 0.063 10 0 ACAERN Cn1oc(=O)c2c(C=O)cccc21 257923612 573000465 /nfs/dbraw/zinc/00/04/65/573000465.db2.gz RTVKJOLTJDXLCL-UHFFFAOYSA-N 0 0 177.159 0.944 10 0 ACAERN NN[C@H]1CCCC[C@H]1F 104536995 573000499 /nfs/dbraw/zinc/00/04/99/573000499.db2.gz OHWOYSNBQVDINE-RITPCOANSA-N 0 0 132.182 0.730 10 0 ACAERN C[C@@H]1CN(c2nnc(CN)o2)C[C@@H]1C 235680830 573000510 /nfs/dbraw/zinc/00/05/10/573000510.db2.gz KTCFZRUVKIVCDV-KNVOCYPGSA-N 0 0 196.254 0.621 10 0 ACAERN C[C@H](O)[C@@H](NN)c1ccccc1 104538652 573000519 /nfs/dbraw/zinc/00/05/19/573000519.db2.gz ICHJSRLBYYVCMJ-IONNQARKSA-N 0 0 166.224 0.572 10 0 ACAERN CC(C)C[C@H]1COC[C@H](C(=O)[O-])[NH2+]1 257922275 573000542 /nfs/dbraw/zinc/00/05/42/573000542.db2.gz RPRSSWOLQRBZCM-JGVFFNPUSA-N 0 0 187.239 0.474 10 0 ACAERN CC(=O)N[C@@H](C)CCn1cncn1 308218784 573000552 /nfs/dbraw/zinc/00/05/52/573000552.db2.gz BDKZELHHZHXKBW-ZETCQYMHSA-N 0 0 182.227 0.193 10 0 ACAERN CC[C@@H](C)c1c(O)[nH]c(=NN)[nH]c1=O 104544174 573000599 /nfs/dbraw/zinc/00/05/99/573000599.db2.gz CBPQAJDMDPXWOG-SCSAIBSYSA-N 0 0 198.226 0.687 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1C1C[NH2+]C1 104538980 573000610 /nfs/dbraw/zinc/00/06/10/573000610.db2.gz DYJKLLFDOIJAFB-RQJHMYQMSA-N 0 0 155.197 0.317 10 0 ACAERN C[C@@H](O)CCC[C@H](CC[NH3+])C(=O)[O-] 308219743 573000622 /nfs/dbraw/zinc/00/06/22/573000622.db2.gz BUGHATDHVBKZRH-HTQZYQBOSA-N 0 0 189.255 0.587 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH+]1CCOCC1 87920159 573000632 /nfs/dbraw/zinc/00/06/32/573000632.db2.gz YCDXHMGASXXFPM-HTQZYQBOSA-N 0 0 185.223 0.182 10 0 ACAERN O=C([O-])[C@@H]1[C@H](C[NH2+]C2CC2)C1(F)F 715228438 573000648 /nfs/dbraw/zinc/00/06/48/573000648.db2.gz GAZOSARFSHVLBN-WDSKDSINSA-N 0 0 191.177 0.704 10 0 ACAERN C[C@H]1CSc2c1[nH]c(N)nc2=NN 104536923 573000656 /nfs/dbraw/zinc/00/06/56/573000656.db2.gz HQZBFCLZWIEBLR-VKHMYHEASA-N 0 0 197.267 0.554 10 0 ACAERN CCSc1nccc(NN)n1 104541784 573000671 /nfs/dbraw/zinc/00/06/71/573000671.db2.gz VZUGBAQGZWDWCO-UHFFFAOYSA-N 0 0 170.241 0.874 10 0 ACAERN CC(C)C[C@@H]1COC[C@@H](C(=O)[O-])[NH2+]1 257922277 573000674 /nfs/dbraw/zinc/00/06/74/573000674.db2.gz RPRSSWOLQRBZCM-SFYZADRCSA-N 0 0 187.239 0.474 10 0 ACAERN O=C([O-])[C@@H]1[C@@H](C[NH2+]C2CC2)C1(F)F 715228437 573000694 /nfs/dbraw/zinc/00/06/94/573000694.db2.gz GAZOSARFSHVLBN-RITPCOANSA-N 0 0 191.177 0.704 10 0 ACAERN C[C@H]1OCC[C@@H]1CN1C(=O)C=CC1=O 235679584 573000577 /nfs/dbraw/zinc/00/05/77/573000577.db2.gz LCHANKKOWGWKFY-HTQZYQBOSA-N 0 0 195.218 0.336 10 0 ACAERN C[C@@H](O)c1ccc([C@@H]([NH3+])C(=O)[O-])cc1 258209663 573000578 /nfs/dbraw/zinc/00/05/78/573000578.db2.gz ZDZPLBPJEXWIPM-HZGVNTEJSA-N 0 0 195.218 0.824 10 0 ACAERN COC(=O)[C@H](F)C(=O)C1CCC1 257918540 573000583 /nfs/dbraw/zinc/00/05/83/573000583.db2.gz RFERBPJRBMSDIL-ZCFIWIBFSA-N 0 0 174.171 0.867 10 0 ACAERN [NH3+]CCS[C@@H]1CC[C@H]1C(=O)[O-] 87919646 573000585 /nfs/dbraw/zinc/00/05/85/573000585.db2.gz SPPRFZIDMIUTOH-PHDIDXHHSA-N 0 0 175.253 0.542 10 0 ACAERN COc1cc2ccc(=NN)[nH]c2cn1 104542953 573000586 /nfs/dbraw/zinc/00/05/86/573000586.db2.gz RCANISPUYZHXBT-UHFFFAOYSA-N 0 0 190.206 0.924 10 0 ACAERN Nc1cnoc1C(=O)NC1CCCC1 258209817 573001135 /nfs/dbraw/zinc/00/11/35/573001135.db2.gz WEKMSFDFUUHNQW-UHFFFAOYSA-N 0 0 195.222 0.929 10 0 ACAERN CSc1ccc(NN)nn1 104541761 573000716 /nfs/dbraw/zinc/00/07/16/573000716.db2.gz JRBJKTUPAWLKPY-UHFFFAOYSA-N 0 0 156.214 0.484 10 0 ACAERN CCn1ncnc1C(=O)CCOC 308218187 573000731 /nfs/dbraw/zinc/00/07/31/573000731.db2.gz MZRLWFSYEBKPMZ-UHFFFAOYSA-N 0 0 183.211 0.517 10 0 ACAERN CC(=O)CCN1N[C@H](C(C)C)CC1=O 257918720 573000748 /nfs/dbraw/zinc/00/07/48/573000748.db2.gz XWWIUNKSFOXLCU-VIFPVBQESA-N 0 0 198.266 0.727 10 0 ACAERN Nc1cn([C@H]2CCCOC2)cnc1=O 257917940 573000752 /nfs/dbraw/zinc/00/07/52/573000752.db2.gz OCJRNBWMRQFGPF-ZETCQYMHSA-N 0 0 195.222 0.177 10 0 ACAERN Nc1ccc([C@@H]2CNC(=O)N2)cc1 257918223 573000757 /nfs/dbraw/zinc/00/07/57/573000757.db2.gz RBHIGPPEIYOGPK-QMMMGPOBSA-N 0 0 177.207 0.623 10 0 ACAERN Nc1cnoc1C(=O)NC1CC1 258212106 573000974 /nfs/dbraw/zinc/00/09/74/573000974.db2.gz WKNXHQYNOANMCA-UHFFFAOYSA-N 0 0 167.168 0.149 10 0 ACAERN [NH3+]CCS[C@H]1CC[C@H]1C(=O)[O-] 87919645 573000817 /nfs/dbraw/zinc/00/08/17/573000817.db2.gz SPPRFZIDMIUTOH-RITPCOANSA-N 0 0 175.253 0.542 10 0 ACAERN Nc1cc(OCC(F)(F)F)n[nH]1 113330952 573001119 /nfs/dbraw/zinc/00/11/19/573001119.db2.gz DUPMOUMZYZIQIK-UHFFFAOYSA-N 0 0 181.117 0.933 10 0 ACAERN O=C1CC[NH+]([C@H]2CC[C@H]2C(=O)[O-])CC1 87920366 573000854 /nfs/dbraw/zinc/00/08/54/573000854.db2.gz XJWRWUOIORAIOB-BDAKNGLRSA-N 0 0 197.234 0.515 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH+]1CCC(O)CC1 87920136 573000868 /nfs/dbraw/zinc/00/08/68/573000868.db2.gz JVKVBHUQKKLHSP-BDAKNGLRSA-N 0 0 199.250 0.306 10 0 ACAERN NNC(=S)c1ccc[nH]1 104539845 573000891 /nfs/dbraw/zinc/00/08/91/573000891.db2.gz VHYRFMSGXCGWEQ-UHFFFAOYSA-N 0 0 141.199 0.154 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH+]1CCC(O)CC1 87920137 573000939 /nfs/dbraw/zinc/00/09/39/573000939.db2.gz JVKVBHUQKKLHSP-RKDXNWHRSA-N 0 0 199.250 0.306 10 0 ACAERN COCCCC[C@@H](NN)[C@@H](C)OC 308219343 573000972 /nfs/dbraw/zinc/00/09/72/573000972.db2.gz NOFSIFOSDFODNA-RKDXNWHRSA-N 0 0 190.287 0.670 10 0 ACAERN NN[C@@H]1CCCC[C@@H]1F 104536981 573001000 /nfs/dbraw/zinc/00/10/00/573001000.db2.gz OHWOYSNBQVDINE-NTSWFWBYSA-N 0 0 132.182 0.730 10 0 ACAERN OCc1cc2c([nH]1)COCCN2 104541970 573001007 /nfs/dbraw/zinc/00/10/07/573001007.db2.gz YKFQLCQDGJWNQM-UHFFFAOYSA-N 0 0 168.196 0.449 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[NH+]1CCOCC1 87920160 573001011 /nfs/dbraw/zinc/00/10/11/573001011.db2.gz YCDXHMGASXXFPM-YUMQZZPRSA-N 0 0 185.223 0.182 10 0 ACAERN CCNC(=O)O[C@@H](C)[C@@H](C)O 238245255 573001018 /nfs/dbraw/zinc/00/10/18/573001018.db2.gz QECXIQNCHLSWNT-RITPCOANSA-N 0 0 161.201 0.502 10 0 ACAERN CCC[N@H+](C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377256 573001020 /nfs/dbraw/zinc/00/10/20/573001020.db2.gz JRMZGVLOOQIEMK-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN C[N@H+](C1CC1)[C@@H]1CC[C@@H]1C(=O)[O-] 87920244 573001025 /nfs/dbraw/zinc/00/10/25/573001025.db2.gz FOGIBXRJBORRHG-JGVFFNPUSA-N 0 0 169.224 0.944 10 0 ACAERN CC(=O)N[C@H](C)c1ncc(F)cn1 113330996 573001032 /nfs/dbraw/zinc/00/10/32/573001032.db2.gz PEZGEWRPYXVHEJ-RXMQYKEDSA-N 0 0 183.186 0.813 10 0 ACAERN CN(C(N)=O)c1cccc(CCO)c1 258211953 573001034 /nfs/dbraw/zinc/00/10/34/573001034.db2.gz ZNIANZJYWDHKEN-UHFFFAOYSA-N 0 0 194.234 0.736 10 0 ACAERN NN[C@@H]1CCCCCC[C@@H]1O 104537205 573001037 /nfs/dbraw/zinc/00/10/37/573001037.db2.gz VBAUCDBABTUNNR-SFYZADRCSA-N 0 0 158.245 0.533 10 0 ACAERN CN(C)C(=O)c1scnc1N 257918486 573001045 /nfs/dbraw/zinc/00/10/45/573001045.db2.gz REXOYNUEZHBDQX-UHFFFAOYSA-N 0 0 171.225 0.427 10 0 ACAERN Nc1cn([C@@H]2CCCOC2)cnc1=O 257917938 573001125 /nfs/dbraw/zinc/00/11/25/573001125.db2.gz OCJRNBWMRQFGPF-SSDOTTSWSA-N 0 0 195.222 0.177 10 0 ACAERN [NH3+]CCS[C@H]1CC[C@@H]1C(=O)[O-] 87919647 573001058 /nfs/dbraw/zinc/00/10/58/573001058.db2.gz SPPRFZIDMIUTOH-WDSKDSINSA-N 0 0 175.253 0.542 10 0 ACAERN NOCCc1ccc(F)c2c1OCO2 258213320 573001073 /nfs/dbraw/zinc/00/10/73/573001073.db2.gz UEIPUPDDHFGQKV-UHFFFAOYSA-N 0 0 199.181 0.987 10 0 ACAERN CCc1cc(NN)nc(=O)[nH]1 104540182 573001095 /nfs/dbraw/zinc/00/10/95/573001095.db2.gz SHXXOZFQWJSDFJ-UHFFFAOYSA-N 0 0 154.173 0.030 10 0 ACAERN CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H](N)C2=O 238244540 573001103 /nfs/dbraw/zinc/00/11/03/573001103.db2.gz RSKHIKSVRBJTHK-OKTBNZSVSA-N 0 0 195.262 0.908 10 0 ACAERN Cn1cnc([C@]2(O)CCC[C@@H]3C[C@@H]32)n1 714780436 573001106 /nfs/dbraw/zinc/00/11/06/573001106.db2.gz FURFTAVHANAUKW-WEDXCCLWSA-N 0 0 193.250 0.823 10 0 ACAERN O=C1CC[NH+]([C@@H]2CC[C@H]2C(=O)[O-])CC1 87920367 573001173 /nfs/dbraw/zinc/00/11/73/573001173.db2.gz XJWRWUOIORAIOB-RKDXNWHRSA-N 0 0 197.234 0.515 10 0 ACAERN CCCc1c(O)[nH]c(=NN)[nH]c1=O 104544149 573001175 /nfs/dbraw/zinc/00/11/75/573001175.db2.gz YJBANKVSMNWASQ-UHFFFAOYSA-N 0 0 184.199 0.126 10 0 ACAERN CCOC[C@@]1(O)COC[C@@H]1C 642826041 573008196 /nfs/dbraw/zinc/00/81/96/573008196.db2.gz ACMDWDPSTWABMI-JGVFFNPUSA-N 0 0 160.213 0.420 10 0 ACAERN CC(C)CC(=O)[C@@H]1COCCN1 113507550 573010127 /nfs/dbraw/zinc/01/01/27/573010127.db2.gz OORQFNWLOBMHGE-QMMMGPOBSA-N 0 0 171.240 0.590 10 0 ACAERN C[C@](O)(CO)Cc1ccc(O)cc1 257918278 573001485 /nfs/dbraw/zinc/00/14/85/573001485.db2.gz RBRMFXSOQHZOAW-SNVBAGLBSA-N 0 0 182.219 0.678 10 0 ACAERN CCC[C@H]1COC[C@@]1(O)C(=O)OC 687953222 573001494 /nfs/dbraw/zinc/00/14/94/573001494.db2.gz JEINTJUXFXJRQZ-CBAPKCEASA-N 0 0 188.223 0.337 10 0 ACAERN CCNC(=O)O[C@@H](C)[C@H](C)O 238245276 573001546 /nfs/dbraw/zinc/00/15/46/573001546.db2.gz QECXIQNCHLSWNT-WDSKDSINSA-N 0 0 161.201 0.502 10 0 ACAERN NN=c1[nH]ncn2c1cc1occc12 104534433 573001547 /nfs/dbraw/zinc/00/15/47/573001547.db2.gz VIHJLNDEQPPTHS-UHFFFAOYSA-N 0 0 189.178 0.761 10 0 ACAERN CC1(C)[C@@H]2C(=O)NC[C@]23CC[C@H]1O3 238250940 573001556 /nfs/dbraw/zinc/00/15/56/573001556.db2.gz LDLFELGHLGKPMS-MATHAZKKSA-N 0 0 181.235 0.690 10 0 ACAERN CO[C@@H](C)COC(=O)c1cn[nH]c1 308219910 573001573 /nfs/dbraw/zinc/00/15/73/573001573.db2.gz BYRQCZKRUVHQEP-LURJTMIESA-N 0 0 184.195 0.601 10 0 ACAERN CC1(C)[NH2+]CCc2[n-][nH]c(=O)c21 238250926 573001605 /nfs/dbraw/zinc/00/16/05/573001605.db2.gz HOSWCPDLUAFBSF-UHFFFAOYSA-N 0 0 167.212 0.496 10 0 ACAERN CC[C@H](NN)c1ncnn1C(C)C 308231846 573001625 /nfs/dbraw/zinc/00/16/25/573001625.db2.gz TVQCONDNKKOHFI-ZETCQYMHSA-N 0 0 183.259 0.773 10 0 ACAERN NN[C@@H]1Cc2ccccc2[C@@H]1O 104538577 573001633 /nfs/dbraw/zinc/00/16/33/573001633.db2.gz JAVJCHLIQLEAGR-BDAKNGLRSA-N 0 0 164.208 0.108 10 0 ACAERN C[C@@]1(O)CCCN(c2nnc(N)o2)C1 235431364 573001653 /nfs/dbraw/zinc/00/16/53/573001653.db2.gz KVFVQFCOYBZCTI-MRVPVSSYSA-N 0 0 198.226 0.003 10 0 ACAERN CCNc1cc(C)[nH]c(=O)n1 238250468 573001705 /nfs/dbraw/zinc/00/17/05/573001705.db2.gz ODKCGCRTDDMFPO-UHFFFAOYSA-N 0 0 153.185 0.510 10 0 ACAERN C[C@H](F)[C@@H](C)NN 104535754 573001749 /nfs/dbraw/zinc/00/17/49/573001749.db2.gz FSXNADQLZXXFTB-IUYQGCFVSA-N 0 0 106.144 0.196 10 0 ACAERN C[C@H](F)[C@H](C)NN 104535750 573001768 /nfs/dbraw/zinc/00/17/68/573001768.db2.gz FSXNADQLZXXFTB-IMJSIDKUSA-N 0 0 106.144 0.196 10 0 ACAERN NNC(=S)c1cccs1 104538277 573001774 /nfs/dbraw/zinc/00/17/74/573001774.db2.gz LDBHUHWMZBBEDZ-UHFFFAOYSA-N 0 0 158.251 0.887 10 0 ACAERN [NH3+][C@@H]1CCCN([C@@H]2CC[C@@H]2C(=O)[O-])C1 87920385 573001807 /nfs/dbraw/zinc/00/18/07/573001807.db2.gz HGRORLMPXIVJOQ-HRDYMLBCSA-N 0 0 198.266 0.273 10 0 ACAERN Cc1cccc(NN)c(=O)c1 104535636 573001815 /nfs/dbraw/zinc/00/18/15/573001815.db2.gz ANSDFHSFKIZDEM-UHFFFAOYSA-N 0 0 150.181 0.641 10 0 ACAERN NN=C(S)c1ncccc1Cl 104542808 573001822 /nfs/dbraw/zinc/00/18/22/573001822.db2.gz FYTWVAAFLAEGLL-UHFFFAOYSA-N 0 0 187.655 0.874 10 0 ACAERN C[C@@H](O)Cc1noc(C2CC2)n1 258208954 573001823 /nfs/dbraw/zinc/00/18/23/573001823.db2.gz ZTJWSBPKGMIQAG-RXMQYKEDSA-N 0 0 168.196 0.870 10 0 ACAERN CC[NH+](CC)[C@H](CN)CC(=O)[O-] 257919829 573001899 /nfs/dbraw/zinc/00/18/99/573001899.db2.gz RHBJGFMCVIFCCU-ZETCQYMHSA-N 0 0 174.244 0.130 10 0 ACAERN Cc1cnn(C(C)C)c1[C@@H]([NH3+])C(=O)[O-] 258210526 573001915 /nfs/dbraw/zinc/00/19/15/573001915.db2.gz XPZUVDOGNADODC-SSDOTTSWSA-N 0 0 197.238 0.857 10 0 ACAERN NNC(=S)c1ccco1 104534252 573001917 /nfs/dbraw/zinc/00/19/17/573001917.db2.gz MODCRILUDBVTLO-UHFFFAOYSA-N 0 0 142.183 0.418 10 0 ACAERN CC[C@H]1CCCCN1C(=S)NN 104536899 573001928 /nfs/dbraw/zinc/00/19/28/573001928.db2.gz ZXLQZKTVPJGOAO-ZETCQYMHSA-N 0 0 187.312 0.999 10 0 ACAERN COC(=O)c1cnnc(Cl)n1 257918243 573001947 /nfs/dbraw/zinc/00/19/47/573001947.db2.gz RBQKGSMLUGMGDF-UHFFFAOYSA-N 0 0 173.559 0.312 10 0 ACAERN COCCSC(=S)NN 104546713 573001966 /nfs/dbraw/zinc/00/19/66/573001966.db2.gz SLQSLAPXEZWLOI-UHFFFAOYSA-N 0 0 166.271 0.114 10 0 ACAERN CC[C@@H]1CCCCN1C(=S)NN 104536895 573001980 /nfs/dbraw/zinc/00/19/80/573001980.db2.gz ZXLQZKTVPJGOAO-SSDOTTSWSA-N 0 0 187.312 0.999 10 0 ACAERN CCN(C=O)c1c(N)ncnc1NC 238250536 573001999 /nfs/dbraw/zinc/00/19/99/573001999.db2.gz NMSAIQPQNOKOSU-UHFFFAOYSA-N 0 0 195.226 0.083 10 0 ACAERN COC(=O)[C@H](C)N[C@@H]1CC[C@H]2C[C@H]21 308220733 573002002 /nfs/dbraw/zinc/00/20/02/573002002.db2.gz OGGXEOSVJMXJBC-RBXMUDONSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H](O)[C@H](NN)c1ccccc1 104538644 573002694 /nfs/dbraw/zinc/00/26/94/573002694.db2.gz ICHJSRLBYYVCMJ-CBAPKCEASA-N 0 0 166.224 0.572 10 0 ACAERN NNc1n[nH]c(=S)c2ncccc12 104541693 573002034 /nfs/dbraw/zinc/00/20/34/573002034.db2.gz FIHQIABDWAAQKJ-UHFFFAOYSA-N 0 0 193.235 0.973 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[NH+]1CCCC1 87920155 573002047 /nfs/dbraw/zinc/00/20/47/573002047.db2.gz NOONFCFXSXSKKA-YUMQZZPRSA-N 0 0 169.224 0.945 10 0 ACAERN O=C([O-])c1nc[nH]c1C[NH2+]C1CCC1 257918385 573002072 /nfs/dbraw/zinc/00/20/72/573002072.db2.gz NEVDKTXEKMTBCY-UHFFFAOYSA-N 0 0 195.222 0.750 10 0 ACAERN [NH3+]CCS[C@@H]1CC[C@@H]1C(=O)[O-] 87919648 573002075 /nfs/dbraw/zinc/00/20/75/573002075.db2.gz SPPRFZIDMIUTOH-NTSWFWBYSA-N 0 0 175.253 0.542 10 0 ACAERN [NH3+][C@@H]1CCCn2c1cnc2C(=O)[O-] 104533562 573002080 /nfs/dbraw/zinc/00/20/80/573002080.db2.gz JKAPDCHYNONZPC-RXMQYKEDSA-N 0 0 181.195 0.375 10 0 ACAERN CCOC[C@@H](NC)c1ncnn1CC 308476511 573002098 /nfs/dbraw/zinc/00/20/98/573002098.db2.gz LDYLZHNRGVRWQO-MRVPVSSYSA-N 0 0 198.270 0.595 10 0 ACAERN CC(C)N(C(=S)NN)C(C)C 104534396 573002107 /nfs/dbraw/zinc/00/21/07/573002107.db2.gz WGLIMENOMXJJGZ-UHFFFAOYSA-N 0 0 175.301 0.853 10 0 ACAERN CC(=O)Nc1ccccc1NN 104537496 573002130 /nfs/dbraw/zinc/00/21/30/573002130.db2.gz DTHUXWVLPTWKMM-UHFFFAOYSA-N 0 0 165.196 0.931 10 0 ACAERN NNc1ccc2nc(N)nc(N)c2c1 104544141 573002144 /nfs/dbraw/zinc/00/21/44/573002144.db2.gz MYFREAHYLNBPLQ-UHFFFAOYSA-N 0 0 190.210 0.080 10 0 ACAERN COCc1cccc(CCON)c1O 258211808 573002164 /nfs/dbraw/zinc/00/21/64/573002164.db2.gz ZJJACLVUYWAORM-UHFFFAOYSA-N 0 0 197.234 0.971 10 0 ACAERN Nc1cccc(-c2nnc(CO)[nH]2)c1 85383993 573002175 /nfs/dbraw/zinc/00/21/75/573002175.db2.gz NJURTDMUASRSSL-UHFFFAOYSA-N 0 0 190.206 0.546 10 0 ACAERN CC(C)(C)N1C(=O)COC[C@@H]1CO 258211843 573002178 /nfs/dbraw/zinc/00/21/78/573002178.db2.gz QKMCQUCWOCBPQU-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN NN=c1cc(NN)c2ccncc2[nH]1 104543044 573002237 /nfs/dbraw/zinc/00/22/37/573002237.db2.gz YIEZUEYDMJWOPO-UHFFFAOYSA-N 0 0 190.210 0.201 10 0 ACAERN Cn1ccn2cc(C=O)cc2c1=O 257918311 573002246 /nfs/dbraw/zinc/00/22/46/573002246.db2.gz RCFSJKNOYSRXIF-UHFFFAOYSA-N 0 0 176.175 0.451 10 0 ACAERN CC(C)[NH+]1CC([C@H](F)C(=O)[O-])C1 257919462 573002271 /nfs/dbraw/zinc/00/22/71/573002271.db2.gz RFINFUQGGGVLOM-ZETCQYMHSA-N 0 0 175.203 0.749 10 0 ACAERN CC[C@@H](NN)c1ncnn1C(C)C 308231841 573002281 /nfs/dbraw/zinc/00/22/81/573002281.db2.gz TVQCONDNKKOHFI-SSDOTTSWSA-N 0 0 183.259 0.773 10 0 ACAERN CCCC(=O)[C@H]1CNC(=O)C1 238243941 573002319 /nfs/dbraw/zinc/00/23/19/573002319.db2.gz CDGPGNZKVZJKNO-ZCFIWIBFSA-N 0 0 155.197 0.492 10 0 ACAERN NN=c1nnc(Cl)c2cc[nH]cc1-2 104546660 573002337 /nfs/dbraw/zinc/00/23/37/573002337.db2.gz UGKNQPPESLYMLR-UHFFFAOYSA-N 0 0 195.613 0.964 10 0 ACAERN CCC/C=C\CN1CCNC(=O)C1 308232092 573002341 /nfs/dbraw/zinc/00/23/41/573002341.db2.gz PGAWVPRZMHOLFJ-PLNGDYQASA-N 0 0 182.267 0.775 10 0 ACAERN Cn1c(C2CC2)cc(N)cc1=O 258470649 573002355 /nfs/dbraw/zinc/00/23/55/573002355.db2.gz IHYILNSUACDCOB-UHFFFAOYSA-N 0 0 164.208 0.845 10 0 ACAERN O=C([O-])[C@H]1[C@@H](C[NH2+]C2CC2)C1(F)F 715228435 573002378 /nfs/dbraw/zinc/00/23/78/573002378.db2.gz GAZOSARFSHVLBN-PHDIDXHHSA-N 0 0 191.177 0.704 10 0 ACAERN O=C([O-])[C@H]1[C@H](C[NH2+]C2CC2)C1(F)F 715228432 573002385 /nfs/dbraw/zinc/00/23/85/573002385.db2.gz GAZOSARFSHVLBN-NTSWFWBYSA-N 0 0 191.177 0.704 10 0 ACAERN CCOC(=O)[C@H](F)c1ncn(C)n1 714781789 573002401 /nfs/dbraw/zinc/00/24/01/573002401.db2.gz IQVLBGDALUWHJH-RXMQYKEDSA-N 0 0 187.174 0.389 10 0 ACAERN CCOC(=O)c1c[nH]c(=NN)s1 104544012 573002408 /nfs/dbraw/zinc/00/24/08/573002408.db2.gz ANYIZFZPNSHWHN-UHFFFAOYSA-N 0 0 187.224 0.605 10 0 ACAERN CCCC[C@H]1COC(=O)CCC(=O)N1 238244573 573002409 /nfs/dbraw/zinc/00/24/09/573002409.db2.gz OMXLRQPWVIUXRJ-QMMMGPOBSA-N 0 0 199.250 0.998 10 0 ACAERN CC(C)(C)CN1C[C@@H]2[C@@H](CO)[C@@H]2C1=O 259306562 573002414 /nfs/dbraw/zinc/00/24/14/573002414.db2.gz NMHWLGDLEQVNIH-IWSPIJDZSA-N 0 0 197.278 0.729 10 0 ACAERN C[C@H](O)CCC[C@@H](CC[NH3+])C(=O)[O-] 308219751 573002423 /nfs/dbraw/zinc/00/24/23/573002423.db2.gz BUGHATDHVBKZRH-YUMQZZPRSA-N 0 0 189.255 0.587 10 0 ACAERN C[NH+](C)[C@@H]1CC[C@H]1C(=O)[O-] 87920230 573002425 /nfs/dbraw/zinc/00/24/25/573002425.db2.gz ZECKPYDXRGTHHT-PHDIDXHHSA-N 0 0 143.186 0.411 10 0 ACAERN CCc1sc(=O)[nH]c1NN 104544289 573002426 /nfs/dbraw/zinc/00/24/26/573002426.db2.gz XXWWCEIULFNDEF-UHFFFAOYSA-N 0 0 159.214 0.284 10 0 ACAERN NN[C@H]1Cc2ccccc2[C@H]1O 104538562 573002463 /nfs/dbraw/zinc/00/24/63/573002463.db2.gz JAVJCHLIQLEAGR-DTWKUNHWSA-N 0 0 164.208 0.108 10 0 ACAERN CC[C@H](C)c1c(O)[nH]c(=NN)[nH]c1=O 104544179 573002477 /nfs/dbraw/zinc/00/24/77/573002477.db2.gz CBPQAJDMDPXWOG-BYPYZUCNSA-N 0 0 198.226 0.687 10 0 ACAERN C[C@H]1C(=O)N(C2(CO)CC2)C(=O)[C@@H]1C 235430368 573002480 /nfs/dbraw/zinc/00/24/80/573002480.db2.gz VMCOTPNCMIKWFI-RNFRBKRXSA-N 0 0 197.234 0.152 10 0 ACAERN CCCC[C@H]1CN[C@H](C)C(=O)N1 238244552 573002482 /nfs/dbraw/zinc/00/24/82/573002482.db2.gz WSEMLUOBMNDBDR-SFYZADRCSA-N 0 0 170.256 0.653 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])CC1CCC1 113490926 573002486 /nfs/dbraw/zinc/00/24/86/573002486.db2.gz HQGQIHNQLDTLII-ZETCQYMHSA-N 0 0 157.213 0.979 10 0 ACAERN N=NC1NC[C@H](c2ccccc2)N1 104544278 573002488 /nfs/dbraw/zinc/00/24/88/573002488.db2.gz OXKITZSBNHRSFO-MRVPVSSYSA-N 0 0 176.223 0.150 10 0 ACAERN CCOC(=O)[C@H]1CCOc2n[nH]cc21 104545887 573002528 /nfs/dbraw/zinc/00/25/28/573002528.db2.gz UCZTWDKESRAYPL-LURJTMIESA-N 0 0 196.206 0.839 10 0 ACAERN CCOC(=O)c1ccc(O)c(NN)c1 104538538 573002536 /nfs/dbraw/zinc/00/25/36/573002536.db2.gz LAKMVSYUUWJXBF-UHFFFAOYSA-N 0 0 196.206 0.855 10 0 ACAERN Cc1cc2nc(C)nc(NN)n2n1 104546807 573002588 /nfs/dbraw/zinc/00/25/88/573002588.db2.gz XEDQOIGBNYQCEU-UHFFFAOYSA-N 0 0 178.199 0.027 10 0 ACAERN NN[C@H]1CCCCCC[C@H]1O 104537223 573002595 /nfs/dbraw/zinc/00/25/95/573002595.db2.gz VBAUCDBABTUNNR-JGVFFNPUSA-N 0 0 158.245 0.533 10 0 ACAERN CC1=CC[C@](C)(O)[C@@H](O)C1 238244894 573002623 /nfs/dbraw/zinc/00/26/23/573002623.db2.gz KYJVFJOXHUEPJW-YUMQZZPRSA-N 0 0 142.198 0.838 10 0 ACAERN COC(=O)CCC(=O)Cc1cocn1 259598409 573002634 /nfs/dbraw/zinc/00/26/34/573002634.db2.gz GJVHGXCBHJQMHO-UHFFFAOYSA-N 0 0 197.190 0.739 10 0 ACAERN CCOC(=O)[C@@H]1CCOc2n[nH]cc21 104545880 573002642 /nfs/dbraw/zinc/00/26/42/573002642.db2.gz UCZTWDKESRAYPL-ZCFIWIBFSA-N 0 0 196.206 0.839 10 0 ACAERN C[C@@H](F)CCOC(=O)c1cn[nH]n1 308220386 573002647 /nfs/dbraw/zinc/00/26/47/573002647.db2.gz BUHGXCBJQMNGQU-RXMQYKEDSA-N 0 0 187.174 0.710 10 0 ACAERN Cn1cnc2cc(NN)ccc2c1=O 104541421 573002673 /nfs/dbraw/zinc/00/26/73/573002673.db2.gz SGYQIWXCSAZTNM-UHFFFAOYSA-N 0 0 190.206 0.219 10 0 ACAERN CCO[C@@H](C)C(=O)c1cnn(C)n1 308219952 573002815 /nfs/dbraw/zinc/00/28/15/573002815.db2.gz CAKOWQSBJOOWET-LURJTMIESA-N 0 0 183.211 0.423 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH+]1CCC(O)CC1 87920139 573002839 /nfs/dbraw/zinc/00/28/39/573002839.db2.gz JVKVBHUQKKLHSP-DTWKUNHWSA-N 0 0 199.250 0.306 10 0 ACAERN OC/C=C1\CCOC1 259306391 573002845 /nfs/dbraw/zinc/00/28/45/573002845.db2.gz NJODUJQQPNGDOG-LZCJLJQNSA-N 0 0 114.144 0.325 10 0 ACAERN COC(=O)C(C)(C)N1CCCCC1=O 259307827 573002865 /nfs/dbraw/zinc/00/28/65/573002865.db2.gz QEPUYXYLKDVFCK-UHFFFAOYSA-N 0 0 199.250 0.951 10 0 ACAERN CCC[C@@H]1C[C@@H]1C(=O)N1CC(O)C1 308232141 573002916 /nfs/dbraw/zinc/00/29/16/573002916.db2.gz PHRCUOBRADIVKT-APPZFPTMSA-N 0 0 183.251 0.626 10 0 ACAERN CCN1C(=S)N[C@H](C)N[C@@H]1C 238250578 573002923 /nfs/dbraw/zinc/00/29/23/573002923.db2.gz REAROBROQYZNBQ-RITPCOANSA-N 0 0 173.285 0.478 10 0 ACAERN CCCNc1ncnc2nncnc12 238250659 573002931 /nfs/dbraw/zinc/00/29/31/573002931.db2.gz ODSXWUCUPBQEQC-UHFFFAOYSA-N 0 0 190.210 0.637 10 0 ACAERN Cc1nnc(=NN)c2c[nH]ccc1-2 104538697 573002950 /nfs/dbraw/zinc/00/29/50/573002950.db2.gz YLVLTXUTVIJTKZ-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN NNC(=S)Nc1ccccc1O 104534371 573002957 /nfs/dbraw/zinc/00/29/57/573002957.db2.gz UPBUGAWJPPEHFU-UHFFFAOYSA-N 0 0 183.236 0.552 10 0 ACAERN C[C@@H]1C[C@@H](COC(=O)CO)CCO1 308219958 573002985 /nfs/dbraw/zinc/00/29/85/573002985.db2.gz BRWOWFIBHMGSAF-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN CO[C@H](C)COC(=O)c1cn[nH]c1 308219912 573003010 /nfs/dbraw/zinc/00/30/10/573003010.db2.gz BYRQCZKRUVHQEP-ZCFIWIBFSA-N 0 0 184.195 0.601 10 0 ACAERN O=C1Cc2cc(CO)c(F)cc2N1 113423534 573003059 /nfs/dbraw/zinc/00/30/59/573003059.db2.gz YRMSMGCYDVSRQB-UHFFFAOYSA-N 0 0 181.166 0.813 10 0 ACAERN CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2O 104544449 573003072 /nfs/dbraw/zinc/00/30/72/573003072.db2.gz TYMBEDOGBJLSIG-PRJMDXOYSA-N 0 0 199.250 0.987 10 0 ACAERN COc1ccc(NN)c(=O)cc1 104545344 573003122 /nfs/dbraw/zinc/00/31/22/573003122.db2.gz GANRPTPIVWAVIQ-UHFFFAOYSA-N 0 0 166.180 0.341 10 0 ACAERN Cc1ccnc(NC(=S)NN)c1 104542754 573003132 /nfs/dbraw/zinc/00/31/32/573003132.db2.gz CKSOGROBKKPXON-UHFFFAOYSA-N 0 0 182.252 0.550 10 0 ACAERN CCC[C@H]1COC[C@]1(O)C(=O)OC 687953224 573003148 /nfs/dbraw/zinc/00/31/48/573003148.db2.gz JEINTJUXFXJRQZ-IONNQARKSA-N 0 0 188.223 0.337 10 0 ACAERN O=CNCCCc1ncc[nH]1 113489853 573003162 /nfs/dbraw/zinc/00/31/62/573003162.db2.gz KGWCRBWRMIWXHW-UHFFFAOYSA-N 0 0 153.185 0.088 10 0 ACAERN NNC1=NOCc2cc(Cl)ccc21 104544319 573003172 /nfs/dbraw/zinc/00/31/72/573003172.db2.gz DCLMHYGZRCNKPD-UHFFFAOYSA-N 0 0 197.625 0.995 10 0 ACAERN CC[N@H+](C)[C@H]1COC[C@@H]1C(=O)[O-] 85377088 573003174 /nfs/dbraw/zinc/00/31/74/573003174.db2.gz GYFZLDLUNYBRAS-BQBZGAKWSA-N 0 0 173.212 0.038 10 0 ACAERN C[C@H](O)CCC[C@H](CC[NH3+])C(=O)[O-] 308219747 573003180 /nfs/dbraw/zinc/00/31/80/573003180.db2.gz BUGHATDHVBKZRH-JGVFFNPUSA-N 0 0 189.255 0.587 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH+]1CCCC1 87920157 573003232 /nfs/dbraw/zinc/00/32/32/573003232.db2.gz NOONFCFXSXSKKA-SFYZADRCSA-N 0 0 169.224 0.945 10 0 ACAERN C[N@H+](Cc1cncnc1)C(C)(C)CO 128349706 573003257 /nfs/dbraw/zinc/00/32/57/573003257.db2.gz JKLAHYUWJPDJJE-UHFFFAOYSA-N 0 0 195.266 0.679 10 0 ACAERN [NH3+][C@H]1CCCn2c1cnc2C(=O)[O-] 104533557 573003293 /nfs/dbraw/zinc/00/32/93/573003293.db2.gz JKAPDCHYNONZPC-YFKPBYRVSA-N 0 0 181.195 0.375 10 0 ACAERN CC[C@H](C)NS(=O)(=O)C(F)F 82367353 573003335 /nfs/dbraw/zinc/00/33/35/573003335.db2.gz YAKFELVKXUIYGW-BYPYZUCNSA-N 0 0 187.211 0.927 10 0 ACAERN O=C1CC[NH+]([C@@H]2CC[C@@H]2C(=O)[O-])CC1 87920369 573003374 /nfs/dbraw/zinc/00/33/74/573003374.db2.gz XJWRWUOIORAIOB-DTWKUNHWSA-N 0 0 197.234 0.515 10 0 ACAERN CCCc1nc(C(=O)N2CCC2)n[nH]1 308472404 573003377 /nfs/dbraw/zinc/00/33/77/573003377.db2.gz CHGOXRRDVZTLMU-UHFFFAOYSA-N 0 0 194.238 0.603 10 0 ACAERN CCOC(=O)/C=C\C[C@H](O)[C@@H](C)O 308231771 573004162 /nfs/dbraw/zinc/00/41/62/573004162.db2.gz TUWDUAHFVUZRRV-VMMSMWDISA-N 0 0 188.223 0.238 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH+]1CCOCC1 87920158 573003418 /nfs/dbraw/zinc/00/34/18/573003418.db2.gz YCDXHMGASXXFPM-SFYZADRCSA-N 0 0 185.223 0.182 10 0 ACAERN CC(C)[N@H+](C)[C@H]1COC[C@@H]1C(=O)[O-] 85377093 573003465 /nfs/dbraw/zinc/00/34/65/573003465.db2.gz YRNQBVDYBKQKHS-YUMQZZPRSA-N 0 0 187.239 0.426 10 0 ACAERN NN[C@@H]1CCCC[C@H]1F 104536984 573003482 /nfs/dbraw/zinc/00/34/82/573003482.db2.gz OHWOYSNBQVDINE-PHDIDXHHSA-N 0 0 132.182 0.730 10 0 ACAERN NN[C@@H]1CCc2ccc(O)cc2C1 104541676 573003490 /nfs/dbraw/zinc/00/34/90/573003490.db2.gz ZPSWWARJYULERY-SECBINFHSA-N 0 0 178.235 0.713 10 0 ACAERN CCCn1ncnc1[C@H](O)C(C)(C)O 308473956 573003491 /nfs/dbraw/zinc/00/34/91/573003491.db2.gz KHTNSJKFFOBMKH-ZETCQYMHSA-N 0 0 199.254 0.492 10 0 ACAERN Cc1cccn2c(=O)cc(NN)nc12 104544134 573003507 /nfs/dbraw/zinc/00/35/07/573003507.db2.gz XXBRIPSSMMGNJI-UHFFFAOYSA-N 0 0 190.206 0.289 10 0 ACAERN c1[nH]nc2c1-c1c[nH]nc1OC2 104545892 573003531 /nfs/dbraw/zinc/00/35/31/573003531.db2.gz QXIYSDOXULRECH-UHFFFAOYSA-N 0 0 162.152 0.692 10 0 ACAERN CCCC[C@H]1CN[C@@H](C)C(=O)N1 238244525 573003540 /nfs/dbraw/zinc/00/35/40/573003540.db2.gz WSEMLUOBMNDBDR-YUMQZZPRSA-N 0 0 170.256 0.653 10 0 ACAERN NNc1n[nH]c2ccccc12 104540165 573003550 /nfs/dbraw/zinc/00/35/50/573003550.db2.gz GKZJNLBPXMVEFK-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN CCC[C@H]1C[C@@H]1C(=O)N1CC(O)C1 308232143 573003587 /nfs/dbraw/zinc/00/35/87/573003587.db2.gz PHRCUOBRADIVKT-CBAPKCEASA-N 0 0 183.251 0.626 10 0 ACAERN O=[N+]([O-])OC[C@H]1CCCO1 113456410 573003591 /nfs/dbraw/zinc/00/35/91/573003591.db2.gz MZVGTZNDBKNLAH-RXMQYKEDSA-N 0 0 147.130 0.374 10 0 ACAERN NOCc1c(O)ccc2c1OCO2 258216023 573003597 /nfs/dbraw/zinc/00/35/97/573003597.db2.gz ZYVYTWISXQVSAD-UHFFFAOYSA-N 0 0 183.163 0.511 10 0 ACAERN C[C@@H]1CSc2c1[nH]c(N)nc2=NN 104536916 573003613 /nfs/dbraw/zinc/00/36/13/573003613.db2.gz HQZBFCLZWIEBLR-GSVOUGTGSA-N 0 0 197.267 0.554 10 0 ACAERN CCOC(=O)/C=C/C[C@H](O)[C@H](C)O 308231768 573003627 /nfs/dbraw/zinc/00/36/27/573003627.db2.gz TUWDUAHFVUZRRV-ICLDZVTRSA-N 0 0 188.223 0.238 10 0 ACAERN CCOC(=O)C1CC2(CCC(=O)N2)C1 104545819 573003648 /nfs/dbraw/zinc/00/36/48/573003648.db2.gz DIJSTOICFDVRBE-UHFFFAOYSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@H](O)Cc1ccc(CO)c(O)c1 258216045 573003672 /nfs/dbraw/zinc/00/36/72/573003672.db2.gz ZZOYRNQCDFQDJP-ZETCQYMHSA-N 0 0 182.219 0.808 10 0 ACAERN C[C@@H](F)[C@@H](C)NN 104535745 573003673 /nfs/dbraw/zinc/00/36/73/573003673.db2.gz FSXNADQLZXXFTB-QWWZWVQMSA-N 0 0 106.144 0.196 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH+]1CCCC1 87920154 573003679 /nfs/dbraw/zinc/00/36/79/573003679.db2.gz NOONFCFXSXSKKA-JGVFFNPUSA-N 0 0 169.224 0.945 10 0 ACAERN O=[N+]([O-])OC[C@@H]1CCCO1 113456408 573005148 /nfs/dbraw/zinc/00/51/48/573005148.db2.gz MZVGTZNDBKNLAH-YFKPBYRVSA-N 0 0 147.130 0.374 10 0 ACAERN NN=c1[nH]c2c(O)cccc2o1 258216679 573003776 /nfs/dbraw/zinc/00/37/76/573003776.db2.gz OMCUYEJFRHLXTA-UHFFFAOYSA-N 0 0 165.152 0.819 10 0 ACAERN C[C@]1(NN)Nc2ccccc2C(=O)O1 104533176 573003735 /nfs/dbraw/zinc/00/37/35/573003735.db2.gz MRGHMMGLQYMVES-SECBINFHSA-N 0 0 193.206 0.406 10 0 ACAERN O=C([O-])c1ocnc1[C@H]1C[NH2+]CCO1 104536166 573003747 /nfs/dbraw/zinc/00/37/47/573003747.db2.gz IYLKBURPMLAMBD-RXMQYKEDSA-N 0 0 198.178 0.034 10 0 ACAERN CC1=CC[C@](C)(O)[C@H](O)C1 238244908 573003750 /nfs/dbraw/zinc/00/37/50/573003750.db2.gz KYJVFJOXHUEPJW-SFYZADRCSA-N 0 0 142.198 0.838 10 0 ACAERN NNC(=S)N1CC2CCC(CC2)C1 104545208 573003768 /nfs/dbraw/zinc/00/37/68/573003768.db2.gz MQUWWJLSUFYVMQ-UHFFFAOYSA-N 0 0 199.323 0.857 10 0 ACAERN CCCCc1nc(NN)n[nH]1 104540291 573003778 /nfs/dbraw/zinc/00/37/78/573003778.db2.gz WXMRCYZJNRXCJZ-UHFFFAOYSA-N 0 0 155.205 0.433 10 0 ACAERN CN1C(=O)c2ccc(NN)cc2C1=O 104533207 573003799 /nfs/dbraw/zinc/00/37/99/573003799.db2.gz HEIJJFDQRNNKAH-UHFFFAOYSA-N 0 0 191.190 0.198 10 0 ACAERN NNc1ccc(Cl)ccc1=O 104538666 573003804 /nfs/dbraw/zinc/00/38/04/573003804.db2.gz OIJHQYRMWUYRML-UHFFFAOYSA-N 0 0 170.599 0.986 10 0 ACAERN NNc1nnc(Cl)c2cnccc12 104546669 573003826 /nfs/dbraw/zinc/00/38/26/573003826.db2.gz HWWQDXICGUHFFR-UHFFFAOYSA-N 0 0 195.613 0.964 10 0 ACAERN Cc1cccc(NNC(=S)NN)c1 104534657 573003846 /nfs/dbraw/zinc/00/38/46/573003846.db2.gz UKAPVNWGGDJCBF-UHFFFAOYSA-N 0 0 196.279 0.660 10 0 ACAERN O=C([O-])c1ocnc1[C@@H]1C[NH2+]CCO1 104536161 573003855 /nfs/dbraw/zinc/00/38/55/573003855.db2.gz IYLKBURPMLAMBD-YFKPBYRVSA-N 0 0 198.178 0.034 10 0 ACAERN OCCN1CCc2ccncc21 258214772 573003885 /nfs/dbraw/zinc/00/38/85/573003885.db2.gz WQCCEVJERZEPLO-UHFFFAOYSA-N 0 0 164.208 0.436 10 0 ACAERN CCCNc1oc(C)nc1C(N)=O 238250951 573003892 /nfs/dbraw/zinc/00/38/92/573003892.db2.gz IHYVEGXYNOCXJO-UHFFFAOYSA-N 0 0 183.211 0.904 10 0 ACAERN NNc1ccnc2cnccc12 104545540 573003925 /nfs/dbraw/zinc/00/39/25/573003925.db2.gz FPPXMAYTGSCHRI-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN C[NH+](C)[C@H]1CC[C@@H]1C(=O)[O-] 87920229 573003957 /nfs/dbraw/zinc/00/39/57/573003957.db2.gz ZECKPYDXRGTHHT-WDSKDSINSA-N 0 0 143.186 0.411 10 0 ACAERN OCc1nc(-c2cccnc2)n[nH]1 85383911 573003963 /nfs/dbraw/zinc/00/39/63/573003963.db2.gz YTDNLDGLOOBBQH-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN C[N@H+](C1CCC1)[C@H]1COC[C@@H]1C(=O)[O-] 85378415 573003978 /nfs/dbraw/zinc/00/39/78/573003978.db2.gz OQPQRNWTWLXLKY-IUCAKERBSA-N 0 0 199.250 0.570 10 0 ACAERN CCC1=Nc2c(nc(N)[nH]c2=O)NC1 238243922 573004026 /nfs/dbraw/zinc/00/40/26/573004026.db2.gz OGSNIBWIJUKHOC-UHFFFAOYSA-N 0 0 193.210 0.260 10 0 ACAERN CN1CCc2c1ccc(CCO)c2O 258214293 573004033 /nfs/dbraw/zinc/00/40/33/573004033.db2.gz ZSGVTTCJRHKLRH-UHFFFAOYSA-N 0 0 193.246 0.919 10 0 ACAERN CNC1N=NC(=S)O1 259306186 573004045 /nfs/dbraw/zinc/00/40/45/573004045.db2.gz VPMZVBITDCWDDZ-UHFFFAOYSA-N 0 0 131.160 0.400 10 0 ACAERN C[N@H+](CC1CC1)[C@@H]1COC[C@@H]1C(=O)[O-] 85377293 573004050 /nfs/dbraw/zinc/00/40/50/573004050.db2.gz JMEZHOLYTSYACK-DTWKUNHWSA-N 0 0 199.250 0.428 10 0 ACAERN CCCOC[C@@H](NN)c1cn[nH]c1 308231851 573004090 /nfs/dbraw/zinc/00/40/90/573004090.db2.gz TVSAWODFFVZOOB-MRVPVSSYSA-N 0 0 184.243 0.341 10 0 ACAERN C[C@@]1(C(=O)[O-])C[C@@H](CCCO)C[NH2+]1 258216583 573004092 /nfs/dbraw/zinc/00/40/92/573004092.db2.gz OMRNDNPUIHYJNO-APPZFPTMSA-N 0 0 187.239 0.212 10 0 ACAERN CCO[C@H](C)C(=O)c1cnn(C)n1 308220214 573004099 /nfs/dbraw/zinc/00/40/99/573004099.db2.gz CAKOWQSBJOOWET-ZCFIWIBFSA-N 0 0 183.211 0.423 10 0 ACAERN CCC[C@@H]1COC[C@@]1(O)C(=O)OC 687953221 573004115 /nfs/dbraw/zinc/00/41/15/573004115.db2.gz JEINTJUXFXJRQZ-APPZFPTMSA-N 0 0 188.223 0.337 10 0 ACAERN CCn1nc([C@@H]2CCCC[NH2+]2)[n-]c1=O 258215231 573004116 /nfs/dbraw/zinc/00/41/16/573004116.db2.gz XZHRMUBKZBIGCK-ZETCQYMHSA-N 0 0 196.254 0.818 10 0 ACAERN C[C@@]1(C(=O)[O-])C[C@H](CCCO)C[NH2+]1 258216587 573004125 /nfs/dbraw/zinc/00/41/25/573004125.db2.gz OMRNDNPUIHYJNO-CBAPKCEASA-N 0 0 187.239 0.212 10 0 ACAERN CC[N@H+](C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377084 573004132 /nfs/dbraw/zinc/00/41/32/573004132.db2.gz GYFZLDLUNYBRAS-NKWVEPMBSA-N 0 0 173.212 0.038 10 0 ACAERN C[C@H](NC(=O)C[C@@H]1C[C@@H]1C)C(N)=O 308219979 573004173 /nfs/dbraw/zinc/00/41/73/573004173.db2.gz BSERZRYWHUVXNS-ACZMJKKPSA-N 0 0 184.239 0.023 10 0 ACAERN O=C1NCC[C@@H]1Oc1cccc(O)c1 259552010 573004188 /nfs/dbraw/zinc/00/41/88/573004188.db2.gz MWYANNJXZFEHGP-VIFPVBQESA-N 0 0 193.202 0.660 10 0 ACAERN C[C@@]1(c2cncc(F)c2)CNC(=O)C1 235432669 573004204 /nfs/dbraw/zinc/00/42/04/573004204.db2.gz ATQSXOGUJRLEBZ-JTQLQIEISA-N 0 0 194.209 0.998 10 0 ACAERN c1nc2c([nH]1)CCc1n[nH]cc1-2 104547393 573004211 /nfs/dbraw/zinc/00/42/11/573004211.db2.gz GWVCYINKJKFIFD-UHFFFAOYSA-N 0 0 160.180 0.898 10 0 ACAERN OCc1nc(-c2ccncc2)n[nH]1 85383918 573004235 /nfs/dbraw/zinc/00/42/35/573004235.db2.gz FEAXDFSBKZWDMN-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN CCC[C@@H]1COC[C@]1(O)C(=O)OC 687953226 573004264 /nfs/dbraw/zinc/00/42/64/573004264.db2.gz JEINTJUXFXJRQZ-VXNVDRBHSA-N 0 0 188.223 0.337 10 0 ACAERN CN1CC[NH+]([C@@H]2CC[C@@H]2C(=O)[O-])CC1 87920168 573004267 /nfs/dbraw/zinc/00/42/67/573004267.db2.gz KNRXYVIVGMPBKY-DTWKUNHWSA-N 0 0 198.266 0.097 10 0 ACAERN NNc1nncc2sccc12 104551600 573004322 /nfs/dbraw/zinc/00/43/22/573004322.db2.gz FDGQGAZQEVCZHO-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN CC1=CC[C@](O)(C(=O)CO)C1 238245051 573004354 /nfs/dbraw/zinc/00/43/54/573004354.db2.gz KFZCLMZIIARNFC-MRVPVSSYSA-N 0 0 156.181 0.019 10 0 ACAERN Cc1cnn(C(N)=O)c1 104557409 573004349 /nfs/dbraw/zinc/00/43/49/573004349.db2.gz HLJJBASYMVBJRM-UHFFFAOYSA-N 0 0 125.131 0.118 10 0 ACAERN CCN(C)S(=O)(=O)C(C)C 82367420 573004422 /nfs/dbraw/zinc/00/44/22/573004422.db2.gz RUKMYLFOWLFRHQ-UHFFFAOYSA-N 0 0 165.258 0.676 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH+]1CCCC1 87920156 573004436 /nfs/dbraw/zinc/00/44/36/573004436.db2.gz NOONFCFXSXSKKA-HTQZYQBOSA-N 0 0 169.224 0.945 10 0 ACAERN CC(=O)Cc1noc([C@@H]2CCOC2)n1 258214037 573004455 /nfs/dbraw/zinc/00/44/55/573004455.db2.gz ZZXNUPCPWHAQPS-SSDOTTSWSA-N 0 0 196.206 0.705 10 0 ACAERN NNc1nc(Cl)nc2c1CCC2 104554954 573004462 /nfs/dbraw/zinc/00/44/62/573004462.db2.gz YXRLUAIUKISRIW-UHFFFAOYSA-N 0 0 184.630 0.904 10 0 ACAERN CCC(C)(C)C(=O)NC(=O)NO 238250743 573004464 /nfs/dbraw/zinc/00/44/64/573004464.db2.gz FYCAUAAEHXDUIW-UHFFFAOYSA-N 0 0 174.200 0.638 10 0 ACAERN C[C@H]1OCC[C@@H]1Cn1cncc1CO 235683261 573005641 /nfs/dbraw/zinc/00/56/41/573005641.db2.gz ZRJDADGKLOGLHJ-RKDXNWHRSA-N 0 0 196.250 0.800 10 0 ACAERN CONC(=O)NC[C@H](O)CC(C)C 308473627 573004469 /nfs/dbraw/zinc/00/44/69/573004469.db2.gz LHLCCJOKFCMJFW-SSDOTTSWSA-N 0 0 190.243 0.254 10 0 ACAERN NNC(=S)N1C=CCCC1 104546954 573004497 /nfs/dbraw/zinc/00/44/97/573004497.db2.gz GRCXLFZYPTZBEL-UHFFFAOYSA-N 0 0 157.242 0.344 10 0 ACAERN C[C@]1(C(=O)[O-])C[C@@H](CCCO)C[NH2+]1 258216594 573004554 /nfs/dbraw/zinc/00/45/54/573004554.db2.gz OMRNDNPUIHYJNO-VXNVDRBHSA-N 0 0 187.239 0.212 10 0 ACAERN CCOc1nc(Cl)cc(NN)n1 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XVLGLQRONFWDJE-SSDOTTSWSA-N 0 0 178.239 0.905 10 0 ACAERN COC(C)(C)C(=O)N(C)CC(C)=O 308472718 573007723 /nfs/dbraw/zinc/00/77/23/573007723.db2.gz KZZYBKHVPCEBFH-UHFFFAOYSA-N 0 0 187.239 0.459 10 0 ACAERN CC(C)[C@@H](O)CC(=O)OCCCO 308221634 573007724 /nfs/dbraw/zinc/00/77/24/573007724.db2.gz CJMGCFYHECWKJX-QMMMGPOBSA-N 0 0 190.239 0.319 10 0 ACAERN NCc1nnn(CC2CCCC2)n1 258471716 573007730 /nfs/dbraw/zinc/00/77/30/573007730.db2.gz AKXOJVOGZOJXTF-UHFFFAOYSA-N 0 0 181.243 0.322 10 0 ACAERN NNc1ccc(Cl)c(C(N)=O)c1 104556217 573007732 /nfs/dbraw/zinc/00/77/32/573007732.db2.gz MRJAARKJGVMDLK-UHFFFAOYSA-N 0 0 185.614 0.725 10 0 ACAERN CC[C@@H](CCOC)OC(=O)COC 308221839 573007761 /nfs/dbraw/zinc/00/77/61/573007761.db2.gz LNUDBUISTVKGPM-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN Cc1cnc([C@@H](O)C2CC2)n1C 642826144 573007764 /nfs/dbraw/zinc/00/77/64/573007764.db2.gz NPXCGJKZZMPNSP-QMMMGPOBSA-N 0 0 165.216 0.766 10 0 ACAERN CCOC(=O)[C@H](C)NOC 82368005 573007765 /nfs/dbraw/zinc/00/77/65/573007765.db2.gz DJZHSXFFADAYJH-YFKPBYRVSA-N 0 0 147.174 0.089 10 0 ACAERN OCC[C@@]1(O)C=CCCC1 196984445 573007772 /nfs/dbraw/zinc/00/77/72/573007772.db2.gz DMSOOARAOAIUBF-MRVPVSSYSA-N 0 0 142.198 0.840 10 0 ACAERN CC/C=C\C(=O)N[C@H](C)C(=O)NC 308222351 573007780 /nfs/dbraw/zinc/00/77/80/573007780.db2.gz LVPWMXJZHSNYGG-KXTMECRCSA-N 0 0 184.239 0.203 10 0 ACAERN CCN1C(=O)N[C@H](C)C[C@@H]1O 238251341 573007789 /nfs/dbraw/zinc/00/77/89/573007789.db2.gz CXAPGXPLCTYJIG-RITPCOANSA-N 0 0 158.201 0.129 10 0 ACAERN C[NH2+]C[C@@H](O)c1cccc(C(=O)[O-])c1 258220945 573008656 /nfs/dbraw/zinc/00/86/56/573008656.db2.gz YNZKRVCKLNOMSP-SECBINFHSA-N 0 0 195.218 0.638 10 0 ACAERN CC1=C2C=CC[C@@H](O)[C@@H]2OC1=O 238251167 573008657 /nfs/dbraw/zinc/00/86/57/573008657.db2.gz SRIIFTMFXOIKJQ-HTQZYQBOSA-N 0 0 166.176 0.549 10 0 ACAERN C[C@H](CO)[C@@H](C)NC(=O)C(C)(F)F 308222169 573007796 /nfs/dbraw/zinc/00/77/96/573007796.db2.gz CQPROUWRCQGAOR-PHDIDXHHSA-N 0 0 195.209 0.775 10 0 ACAERN NNc1nc(Cl)nc(CC2CC2)n1 104556191 573007797 /nfs/dbraw/zinc/00/77/97/573007797.db2.gz OAWSUAGYIQFEGB-UHFFFAOYSA-N 0 0 199.645 0.763 10 0 ACAERN CC1(C)C[C@](C)(C(N)=S)NC1=O 238252188 573007831 /nfs/dbraw/zinc/00/78/31/573007831.db2.gz IDXLETKMQPUGAR-MRVPVSSYSA-N 0 0 186.280 0.577 10 0 ACAERN Cc1ccccc(NN)c1=O 104552801 573007868 /nfs/dbraw/zinc/00/78/68/573007868.db2.gz ZINPMOQCHULPEM-UHFFFAOYSA-N 0 0 150.181 0.641 10 0 ACAERN Oc1cocn1 113459342 573007884 /nfs/dbraw/zinc/00/78/84/573007884.db2.gz YUYBPTVMZVBICH-UHFFFAOYSA-N 0 0 85.062 0.380 10 0 ACAERN CCC(CC)CN1C(=O)CNCC1=O 128372481 573007911 /nfs/dbraw/zinc/00/79/11/573007911.db2.gz LIVNWYUIXCGSPG-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN O=C(OC[C@H]1CCCO1)C1COC1 308221011 573007913 /nfs/dbraw/zinc/00/79/13/573007913.db2.gz LELUFCWEQQATGX-MRVPVSSYSA-N 0 0 186.207 0.355 10 0 ACAERN NNc1cc2ccccc2c(=O)n1N 104547118 573007916 /nfs/dbraw/zinc/00/79/16/573007916.db2.gz JGEOLALSENEPAT-UHFFFAOYSA-N 0 0 190.206 0.001 10 0 ACAERN O=C1CC[C@]23C(=O)NCCC[C@H]2C[C@@H]13 104549073 573007958 /nfs/dbraw/zinc/00/79/58/573007958.db2.gz JLQCZNVMBPAEIR-LAEOZQHASA-N 0 0 193.246 0.882 10 0 ACAERN C[C@@H](CO)C[N@H+](C)Cc1ccno1 308221267 573007960 /nfs/dbraw/zinc/00/79/60/573007960.db2.gz CFBUUZFPYNADDA-MRVPVSSYSA-N 0 0 184.239 0.735 10 0 ACAERN C[C@@H](CN(C)CC(N)=O)C(F)(F)F 308221640 573008035 /nfs/dbraw/zinc/00/80/35/573008035.db2.gz CJXHPTDWWRORLU-YFKPBYRVSA-N 0 0 198.188 0.602 10 0 ACAERN Cc1nc2c(NN)nnc(C)c2s1 104554917 573008054 /nfs/dbraw/zinc/00/80/54/573008054.db2.gz MWSDWEBTLXNPNE-UHFFFAOYSA-N 0 0 195.251 0.989 10 0 ACAERN CCOC(=O)[C@H]1[C@H]2CC(=O)[C@@H]1C2 104548906 573008077 /nfs/dbraw/zinc/00/80/77/573008077.db2.gz FFMDHMNPFCOCDZ-CHKWXVPMSA-N 0 0 168.192 0.775 10 0 ACAERN N=NC(N)NCC=Cc1ccccc1 104555019 573008088 /nfs/dbraw/zinc/00/80/88/573008088.db2.gz YHDGXKJDIGXASO-QPJJXVBHSA-N 0 0 190.250 0.687 10 0 ACAERN COC(=O)C1(CO)CC(C)(C)C1 259598753 573008091 /nfs/dbraw/zinc/00/80/91/573008091.db2.gz CYROSNUXRUYXBG-UHFFFAOYSA-N 0 0 172.224 0.958 10 0 ACAERN Cc1ccc(N(O)C(=S)NN)cc1 104551403 573008096 /nfs/dbraw/zinc/00/80/96/573008096.db2.gz UZUCNZPSOSMVCO-UHFFFAOYSA-N 0 0 197.263 0.939 10 0 ACAERN CCOCc1ncc(OC)c(N)n1 308221356 573008205 /nfs/dbraw/zinc/00/82/05/573008205.db2.gz OHHWHNVUDRODCT-UHFFFAOYSA-N 0 0 183.211 0.604 10 0 ACAERN CC1=C[C@@](C)(O)C(=O)[C@@](C)(O)C1 238251982 573008211 /nfs/dbraw/zinc/00/82/11/573008211.db2.gz CPPGOARAKVAYMZ-BDAKNGLRSA-N 0 0 170.208 0.408 10 0 ACAERN C[C@H]1CN(c2nnc(N)o2)CCCO1 235681513 573008213 /nfs/dbraw/zinc/00/82/13/573008213.db2.gz CBQRLHQVPWYSPD-LURJTMIESA-N 0 0 198.226 0.267 10 0 ACAERN CN(C)SN(C)C 113484335 573008238 /nfs/dbraw/zinc/00/82/38/573008238.db2.gz KOCBDXPTBPQDIB-UHFFFAOYSA-N 0 0 120.221 0.673 10 0 ACAERN COC[C@H](C)[C@H](O)Cc1cnn(C)n1 308472769 573008242 /nfs/dbraw/zinc/00/82/42/573008242.db2.gz IOMQWOBKADGTEJ-IONNQARKSA-N 0 0 199.254 0.001 10 0 ACAERN COC(=O)[C@@]12CCC[C@@H](C1)N2 259308012 573008273 /nfs/dbraw/zinc/00/82/73/573008273.db2.gz BXRLIWZRSZZGTG-POYBYMJQSA-N 0 0 155.197 0.444 10 0 ACAERN COC[C@H](C)[C@@H](O)Cc1cnn(C)n1 308472768 573008274 /nfs/dbraw/zinc/00/82/74/573008274.db2.gz IOMQWOBKADGTEJ-CBAPKCEASA-N 0 0 199.254 0.001 10 0 ACAERN NNc1n[nH]c(-c2cccc(O)c2)n1 104548806 573008320 /nfs/dbraw/zinc/00/83/20/573008320.db2.gz GIUVXYDNWNUJFV-UHFFFAOYSA-N 0 0 191.194 0.463 10 0 ACAERN CCC[C@@H](C[C@H](N)C(=O)[O-])[NH+](C)C 259598438 573008338 /nfs/dbraw/zinc/00/83/38/573008338.db2.gz QLIZCAZWKXZVOT-YUMQZZPRSA-N 0 0 188.271 0.519 10 0 ACAERN C[C@@H](O)C1=CC(=O)OC(C)(C)O1 196985654 573008374 /nfs/dbraw/zinc/00/83/74/573008374.db2.gz ZZILAJHPAKBAIP-RXMQYKEDSA-N 0 0 172.180 0.561 10 0 ACAERN CCCc1nccnc1NN 104548307 573008480 /nfs/dbraw/zinc/00/84/80/573008480.db2.gz VJALJTXVBPONOD-UHFFFAOYSA-N 0 0 152.201 0.715 10 0 ACAERN OCc1c[nH]cc1CN1CCOCC1 113424702 573008514 /nfs/dbraw/zinc/00/85/14/573008514.db2.gz HELDHFVRDIQCIZ-UHFFFAOYSA-N 0 0 196.250 0.339 10 0 ACAERN CC(C)Cc1nc(NN)n[nH]1 104550074 573008533 /nfs/dbraw/zinc/00/85/33/573008533.db2.gz XHSWPQQIOZWGNZ-UHFFFAOYSA-N 0 0 155.205 0.289 10 0 ACAERN CC[C@@H]1NC(=O)N(CCCF)C1=O 308221910 573008557 /nfs/dbraw/zinc/00/85/57/573008557.db2.gz LQCDXLFGHMNDEY-LURJTMIESA-N 0 0 188.202 0.676 10 0 ACAERN CCCC[C@H](CO)NN 104548428 573008577 /nfs/dbraw/zinc/00/85/77/573008577.db2.gz WDGWKYLQWAUVFT-ZCFIWIBFSA-N 0 0 132.207 0.001 10 0 ACAERN N=NC(N)Nc1nc2ccccc2[nH]1 104551495 573009229 /nfs/dbraw/zinc/00/92/29/573009229.db2.gz YCXKUAYBRBXSQT-UHFFFAOYSA-N 0 0 190.210 0.373 10 0 ACAERN O=C1CC[C@]23C(=O)NCCC[C@@H]2C[C@@H]13 104549068 573008621 /nfs/dbraw/zinc/00/86/21/573008621.db2.gz JLQCZNVMBPAEIR-FYBVGQRMSA-N 0 0 193.246 0.882 10 0 ACAERN CC1=C2C=CC[C@@H](O)[C@H]2OC1=O 238251178 573008677 /nfs/dbraw/zinc/00/86/77/573008677.db2.gz SRIIFTMFXOIKJQ-SFYZADRCSA-N 0 0 166.176 0.549 10 0 ACAERN CC(C)=CC(=O)OCCOC(N)=O 308221936 573008678 /nfs/dbraw/zinc/00/86/78/573008678.db2.gz CXVSHVKPKHKFGZ-UHFFFAOYSA-N 0 0 187.195 0.591 10 0 ACAERN OC/C=C1/CCOC1 259306390 573008715 /nfs/dbraw/zinc/00/87/15/573008715.db2.gz NJODUJQQPNGDOG-BHQIHCQQSA-N 0 0 114.144 0.325 10 0 ACAERN CCOC(=O)[C@@H]1[C@H]2CC(=O)[C@@H]1C2 104548899 573009273 /nfs/dbraw/zinc/00/92/73/573009273.db2.gz FFMDHMNPFCOCDZ-GKROBHDKSA-N 0 0 168.192 0.775 10 0 ACAERN CC1=C[C@@](C)(O)C(=O)[C@](C)(O)C1 238252000 573008771 /nfs/dbraw/zinc/00/87/71/573008771.db2.gz CPPGOARAKVAYMZ-RKDXNWHRSA-N 0 0 170.208 0.408 10 0 ACAERN O=C([O-])C/C=C\[C@H]1CC[NH2+]C1 258218739 573008780 /nfs/dbraw/zinc/00/87/80/573008780.db2.gz OPEZHCDSKYEFDJ-XRHZSYRXSA-N 0 0 155.197 0.627 10 0 ACAERN O=Cc1[nH]ccc1CN1CCOCC1 113425845 573008827 /nfs/dbraw/zinc/00/88/27/573008827.db2.gz FUJKZTOEETWFGC-UHFFFAOYSA-N 0 0 194.234 0.659 10 0 ACAERN CC[C@H](O)[C@H](O)c1ncnn1C(C)C 308475412 573008828 /nfs/dbraw/zinc/00/88/28/573008828.db2.gz KUEMQKRWHPQMNB-YUMQZZPRSA-N 0 0 199.254 0.663 10 0 ACAERN CC1=C2C=CC[C@H](O)[C@@H]2OC1=O 238251191 573008834 /nfs/dbraw/zinc/00/88/34/573008834.db2.gz SRIIFTMFXOIKJQ-JGVFFNPUSA-N 0 0 166.176 0.549 10 0 ACAERN COCCOCn1cccc(C)c1=O 308474601 573008862 /nfs/dbraw/zinc/00/88/62/573008862.db2.gz KBEGFHIQJKHPFT-UHFFFAOYSA-N 0 0 197.234 0.777 10 0 ACAERN NNc1ncnn1-c1ccccc1 104548346 573008890 /nfs/dbraw/zinc/00/88/90/573008890.db2.gz CWYAQRWSNBQZSK-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC[C@@]1(C)C=C(N)C(=O)O1 104555922 573008903 /nfs/dbraw/zinc/00/89/03/573008903.db2.gz OSYGOHSCFQIDSN-ZETCQYMHSA-N 0 0 141.170 0.555 10 0 ACAERN CC(C)Nc1ccc2n[nH]c(=O)n2n1 85419152 573008941 /nfs/dbraw/zinc/00/89/41/573008941.db2.gz XCAZHMXTNNEKDW-UHFFFAOYSA-N 0 0 193.210 0.238 10 0 ACAERN CCCc1nc(Cl)nc(NN)n1 104554996 573008949 /nfs/dbraw/zinc/00/89/49/573008949.db2.gz DGMMKWJMHGXXQO-UHFFFAOYSA-N 0 0 187.634 0.763 10 0 ACAERN CCCC[C@](C)(CO)NO 238252046 573008956 /nfs/dbraw/zinc/00/89/56/573008956.db2.gz OONLSTDKNQIZIG-SSDOTTSWSA-N 0 0 147.218 0.906 10 0 ACAERN CCN1C(=O)N[C@H](C)C[C@H]1O 238252242 573008963 /nfs/dbraw/zinc/00/89/63/573008963.db2.gz CXAPGXPLCTYJIG-PHDIDXHHSA-N 0 0 158.201 0.129 10 0 ACAERN CCN(C(=O)N(C)C)c1ncc[nH]1 308474795 573008977 /nfs/dbraw/zinc/00/89/77/573008977.db2.gz LQUWSYXJYVDTLS-UHFFFAOYSA-N 0 0 182.227 0.918 10 0 ACAERN COC(=O)[C@@H](N)c1nonc1C(C)C 259598694 573009860 /nfs/dbraw/zinc/00/98/60/573009860.db2.gz GNPMPFLBDNHXKB-YFKPBYRVSA-N 0 0 199.210 0.366 10 0 ACAERN CC(C)[C@@H](C)NC(=O)CN1CCC1 308222038 573009026 /nfs/dbraw/zinc/00/90/26/573009026.db2.gz CNMOIYAJXBZELQ-SECBINFHSA-N 0 0 184.283 0.853 10 0 ACAERN Nc1occc1C(=O)NC1CC1 257922703 573009029 /nfs/dbraw/zinc/00/90/29/573009029.db2.gz NTPXVVFIVFHANO-UHFFFAOYSA-N 0 0 166.180 0.754 10 0 ACAERN C=CC(=O)OCC(C)=O 113451624 573009070 /nfs/dbraw/zinc/00/90/70/573009070.db2.gz GWVCVAQQKXFICP-UHFFFAOYSA-N 0 0 128.127 0.305 10 0 ACAERN O=C([O-])[C@]1(F)CC[N@@H+](C2CC2)C1 259598850 573009074 /nfs/dbraw/zinc/00/90/74/573009074.db2.gz CZDOVVYXGOGKFG-QMMMGPOBSA-N 0 0 173.187 0.647 10 0 ACAERN C[C@@H](F)CC[C@@H]([NH3+])C(=O)[O-] 104554558 573009088 /nfs/dbraw/zinc/00/90/88/573009088.db2.gz QEJPMBMIMLLUIQ-RFZPGFLSSA-N 0 0 149.165 0.537 10 0 ACAERN Nc1cc[nH+]cc1CCC(=O)[O-] 87925753 573009126 /nfs/dbraw/zinc/00/91/26/573009126.db2.gz ZQWJURVGTUDJSM-UHFFFAOYSA-N 0 0 166.180 0.681 10 0 ACAERN Nc1cc([C@@H]2CCOC2)nnc1N 259307938 573009176 /nfs/dbraw/zinc/00/91/76/573009176.db2.gz BWOSJNLYXKGWED-RXMQYKEDSA-N 0 0 180.211 0.145 10 0 ACAERN Cc1nnc2c(O)cccn12 258217628 573010015 /nfs/dbraw/zinc/01/00/15/573010015.db2.gz KTSFCVOIOUOUAH-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN CC(C)Cc1nc2n(n1)C[C@H](O)CC2 258221166 573009330 /nfs/dbraw/zinc/00/93/30/573009330.db2.gz GOAXOBOYIMFUHG-MRVPVSSYSA-N 0 0 195.266 0.784 10 0 ACAERN O=C1C[C@@H]2CSC[C@H](C1)C2CO 259598832 573009334 /nfs/dbraw/zinc/00/93/34/573009334.db2.gz CZDFEWBSPSVFQI-AVSFMBPQSA-N 0 0 186.276 0.937 10 0 ACAERN CCOC(=O)[C@@H](N)CSO 238251484 573009357 /nfs/dbraw/zinc/00/93/57/573009357.db2.gz PWEBPPNJAKFCCH-BYPYZUCNSA-N 0 0 165.214 0.083 10 0 ACAERN CCN1c2ccccc2[C@@H](O)[C@@H]1O 238251486 573009377 /nfs/dbraw/zinc/00/93/77/573009377.db2.gz XCSNXUWEFUCVGB-ZJUUUORDSA-N 0 0 179.219 0.878 10 0 ACAERN NC(=O)C1=CC=CC=CC1 104554635 573009387 /nfs/dbraw/zinc/00/93/87/573009387.db2.gz BKNYDYSBFGPZMI-UHFFFAOYSA-N 0 0 135.166 0.914 10 0 ACAERN C[C@H](C(N)=O)C(=O)Nc1ccccc1 113535885 573010140 /nfs/dbraw/zinc/01/01/40/573010140.db2.gz WSNAHKQDSRFFHV-SSDOTTSWSA-N 0 0 192.218 0.747 10 0 ACAERN C[C@H]1OCC[C@@H]1Cn1cncc1C[NH3+] 235683217 573009416 /nfs/dbraw/zinc/00/94/16/573009416.db2.gz RTNYOUVRYNWJPW-RKDXNWHRSA-N 0 0 195.266 0.767 10 0 ACAERN CC1(C)C[C@@H]2C(=O)NC(=O)N[C@H]21 238251966 573009440 /nfs/dbraw/zinc/00/94/40/573009440.db2.gz CTJPRHJDPOXMND-CRCLSJGQSA-N 0 0 168.196 0.241 10 0 ACAERN CCN1C(=O)CCC[C@H]1CO 238252056 573009446 /nfs/dbraw/zinc/00/94/46/573009446.db2.gz CNMPJAKSHZADLU-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN COc1ccc2nccc(NN)c2n1 104551110 573009502 /nfs/dbraw/zinc/00/95/02/573009502.db2.gz HXRRAAJXTFCPOL-UHFFFAOYSA-N 0 0 190.206 0.924 10 0 ACAERN Cn1c(CN2CCCC2)c[nH+]c1N 258220900 573009536 /nfs/dbraw/zinc/00/95/36/573009536.db2.gz PHQFCYZUMYBVFL-UHFFFAOYSA-N 0 0 180.255 0.598 10 0 ACAERN NNc1ccnc2ccncc12 104553261 573009537 /nfs/dbraw/zinc/00/95/37/573009537.db2.gz DEMHDNYPWNIVBJ-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN COC(=O)NOCc1cccnc1 308222450 573009559 /nfs/dbraw/zinc/00/95/59/573009559.db2.gz DGPUCCIZIMEAOY-UHFFFAOYSA-N 0 0 182.179 0.869 10 0 ACAERN Cc1cc(C)nc(NC(=S)NN)c1 104557621 573009562 /nfs/dbraw/zinc/00/95/62/573009562.db2.gz WDXRIDDLGWRTIM-UHFFFAOYSA-N 0 0 196.279 0.859 10 0 ACAERN CC(C)CN1C(=S)N=NC1NN 104551384 573009576 /nfs/dbraw/zinc/00/95/76/573009576.db2.gz BUTYSIHHLBWSHG-UHFFFAOYSA-N 0 0 187.272 0.508 10 0 ACAERN CCCc1nc(N)c2nccnc2n1 238251492 573009637 /nfs/dbraw/zinc/00/96/37/573009637.db2.gz APLXEVYDGIDOHE-UHFFFAOYSA-N 0 0 189.222 0.955 10 0 ACAERN CCN1C(=O)N[C@@H](C)C[C@H]1O 238252254 573009645 /nfs/dbraw/zinc/00/96/45/573009645.db2.gz CXAPGXPLCTYJIG-NTSWFWBYSA-N 0 0 158.201 0.129 10 0 ACAERN CC[C@H](O)[C@@H](O)c1ncnn1C(C)C 308475410 573009650 /nfs/dbraw/zinc/00/96/50/573009650.db2.gz KUEMQKRWHPQMNB-JGVFFNPUSA-N 0 0 199.254 0.663 10 0 ACAERN O=C([O-])C1([C@H]2CCC[NH2+]C2)CC(O)C1 258222601 573009699 /nfs/dbraw/zinc/00/96/99/573009699.db2.gz YPSJZGGWQRVCMF-JEUQWKINSA-N 0 0 199.250 0.212 10 0 ACAERN C[C@@H](O)CCN(C)C(=O)[C@H]1CCO1 308220849 573010158 /nfs/dbraw/zinc/01/01/58/573010158.db2.gz CCVSCWFUPURYJP-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CCc1cccc(NN)c(=O)c1 104548643 573009706 /nfs/dbraw/zinc/00/97/06/573009706.db2.gz MZSORHRAQNBWDF-UHFFFAOYSA-N 0 0 164.208 0.895 10 0 ACAERN CC(C)([NH3+])[P@@H](=O)[O-] 104555895 573009717 /nfs/dbraw/zinc/00/97/17/573009717.db2.gz FMLFBHURBBSQDE-UHFFFAOYSA-N 0 0 123.092 0.148 10 0 ACAERN CC1(C)C[C@](C)(C(N)=O)C[C@H]1C(N)=O 238252158 573009777 /nfs/dbraw/zinc/00/97/77/573009777.db2.gz XDMOUPKKMHHSDS-QUBYGPBYSA-N 0 0 198.266 0.400 10 0 ACAERN O=C([O-])C/C=C\[C@@H]1CC[NH2+]C1 258218733 573009784 /nfs/dbraw/zinc/00/97/84/573009784.db2.gz OPEZHCDSKYEFDJ-TWJVDONLSA-N 0 0 155.197 0.627 10 0 ACAERN C[C@H]1OCC[C@H]1CNc1n[nH]c(N)n1 235682340 573009789 /nfs/dbraw/zinc/00/97/89/573009789.db2.gz XGZZRTLOZWRJHO-RITPCOANSA-N 0 0 197.242 0.224 10 0 ACAERN C[C@H](F)CC[C@H]([NH3+])C(=O)[O-] 104554537 573009791 /nfs/dbraw/zinc/00/97/91/573009791.db2.gz QEJPMBMIMLLUIQ-WHFBIAKZSA-N 0 0 149.165 0.537 10 0 ACAERN CN(C)C(=O)C[C@@H]1CC[C@@]1(C)CO 308222030 573009805 /nfs/dbraw/zinc/00/98/05/573009805.db2.gz OQZLZPWAFVWDHZ-WPRPVWTQSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@H](CO)C[N@H+](C)Cc1ccno1 308221269 573009823 /nfs/dbraw/zinc/00/98/23/573009823.db2.gz CFBUUZFPYNADDA-QMMMGPOBSA-N 0 0 184.239 0.735 10 0 ACAERN Cc1noc(CC[NH2+]/C=C\C(=O)[O-])n1 308474265 573009832 /nfs/dbraw/zinc/00/98/32/573009832.db2.gz RLNMMGNABPOPIA-HYXAFXHYSA-N 0 0 197.194 0.108 10 0 ACAERN Cc1cc[nH+]c(N)c1CCC(=O)[O-] 87925779 573009842 /nfs/dbraw/zinc/00/98/42/573009842.db2.gz PYGBZUSBIVYXGT-UHFFFAOYSA-N 0 0 180.207 0.989 10 0 ACAERN COC(=O)c1[nH]c(=O)n(C)c1C 258217125 573009874 /nfs/dbraw/zinc/00/98/74/573009874.db2.gz XCJICELQKUIIFA-UHFFFAOYSA-N 0 0 170.168 0.221 10 0 ACAERN OC[C@@H](O)CNc1ccccc1O 196993605 573009883 /nfs/dbraw/zinc/00/98/83/573009883.db2.gz XGNLKMOKTPKUIJ-ZETCQYMHSA-N 0 0 183.207 0.157 10 0 ACAERN CCON(Cl)C(N)=O 104557307 573009909 /nfs/dbraw/zinc/00/99/09/573009909.db2.gz ZCSUWXVMSMHKER-UHFFFAOYSA-N 0 0 138.554 0.472 10 0 ACAERN NC(=O)C(F)=C(F)F 104555713 573009916 /nfs/dbraw/zinc/00/99/16/573009916.db2.gz ITDJJTQUIGHTSE-UHFFFAOYSA-N 0 0 125.049 0.549 10 0 ACAERN CC/C=C/C(=O)N[C@@H](C)C(=O)NC 308222356 573009918 /nfs/dbraw/zinc/00/99/18/573009918.db2.gz LVPWMXJZHSNYGG-XPPMVYLVSA-N 0 0 184.239 0.203 10 0 ACAERN COC(=O)c1nc2ncn(C)c2s1 259598492 573009926 /nfs/dbraw/zinc/00/99/26/573009926.db2.gz GLELRAJTTYALCW-UHFFFAOYSA-N 0 0 197.219 0.816 10 0 ACAERN COc1ccc([C@@H](NN)N(C)C)cc1 259309469 573009941 /nfs/dbraw/zinc/00/99/41/573009941.db2.gz WYVLUJAOGRUVSP-JTQLQIEISA-N 0 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0.834 10 0 ACAERN CC1(c2nc(Cl)nc(NN)n2)CC1 104556172 573010268 /nfs/dbraw/zinc/01/02/68/573010268.db2.gz UWHJPMAQFCJWKV-UHFFFAOYSA-N 0 0 199.645 0.862 10 0 ACAERN CCC[C@@H](O)[C@H](O)C(C)=O 113539534 573010444 /nfs/dbraw/zinc/01/04/44/573010444.db2.gz WMONXLCFDLFZOM-RNFRBKRXSA-N 0 0 146.186 0.097 10 0 ACAERN CC1=C2C=CC[C@H](O)[C@H]2OC1=O 238251198 573010336 /nfs/dbraw/zinc/01/03/36/573010336.db2.gz SRIIFTMFXOIKJQ-YUMQZZPRSA-N 0 0 166.176 0.549 10 0 ACAERN CC(C)CC(=O)[C@H]1COCCN1 113507552 573010341 /nfs/dbraw/zinc/01/03/41/573010341.db2.gz OORQFNWLOBMHGE-MRVPVSSYSA-N 0 0 171.240 0.590 10 0 ACAERN CCC[C@H](O)[C@H](O)C(C)=O 113539536 573010381 /nfs/dbraw/zinc/01/03/81/573010381.db2.gz WMONXLCFDLFZOM-NKWVEPMBSA-N 0 0 146.186 0.097 10 0 ACAERN CC(C)Cc1nc2n(n1)C[C@@H](O)CC2 258221167 573010449 /nfs/dbraw/zinc/01/04/49/573010449.db2.gz GOAXOBOYIMFUHG-QMMMGPOBSA-N 0 0 195.266 0.784 10 0 ACAERN C[C@H](O)CCN(C)C(=O)[C@@H]1CCO1 308220858 573010460 /nfs/dbraw/zinc/01/04/60/573010460.db2.gz CCVSCWFUPURYJP-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN COc1cncnc1NCCCCO 308474656 573010521 /nfs/dbraw/zinc/01/05/21/573010521.db2.gz DATKPDWOUVIUCI-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN O=C(OC[C@@H]1CCCO1)C1COC1 308221013 573010538 /nfs/dbraw/zinc/01/05/38/573010538.db2.gz LELUFCWEQQATGX-QMMMGPOBSA-N 0 0 186.207 0.355 10 0 ACAERN OCC[C@]1(O)C=CCCC1 196984458 573010549 /nfs/dbraw/zinc/01/05/49/573010549.db2.gz DMSOOARAOAIUBF-QMMMGPOBSA-N 0 0 142.198 0.840 10 0 ACAERN CCN1C(=O)NCC[C@H]1C 238251784 573010552 /nfs/dbraw/zinc/01/05/52/573010552.db2.gz LMXSOSMDILNZOZ-ZCFIWIBFSA-N 0 0 142.202 0.810 10 0 ACAERN C[C@H](Cc1c[nH+]ccc1N)C(=O)[O-] 87925576 573010557 /nfs/dbraw/zinc/01/05/57/573010557.db2.gz ZOBXGXNNZQUQRC-ZCFIWIBFSA-N 0 0 180.207 0.927 10 0 ACAERN CCCc1c(C(=O)OC)[nH]c(=O)n1C 258219539 573010589 /nfs/dbraw/zinc/01/05/89/573010589.db2.gz XHKBCAYMKMMJLF-UHFFFAOYSA-N 0 0 198.222 0.865 10 0 ACAERN CC/C(C)=C(\N)C(=O)OC 113524795 573010595 /nfs/dbraw/zinc/01/05/95/573010595.db2.gz KYZWMDLQSLDMKF-WAYWQWQTSA-N 0 0 143.186 0.802 10 0 ACAERN CC/C=C/C(=O)NCC(F)(F)CO 308475415 573010605 /nfs/dbraw/zinc/01/06/05/573010605.db2.gz LUFUWTXWYNOIIH-ONEGZZNKSA-N 0 0 193.193 0.696 10 0 ACAERN COc1ccc([C@H](NN)N(C)C)cc1 259309471 573010677 /nfs/dbraw/zinc/01/06/77/573010677.db2.gz WYVLUJAOGRUVSP-SNVBAGLBSA-N 0 0 195.266 0.719 10 0 ACAERN C[C@@H]([NH3+])Cc1ccc(O)cc1C(=O)[O-] 113549138 573010654 /nfs/dbraw/zinc/01/06/54/573010654.db2.gz QPQBZBQKMFJPRL-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN C[C@H](O)C1=CC(=O)OC(C)(C)O1 196985641 573010665 /nfs/dbraw/zinc/01/06/65/573010665.db2.gz ZZILAJHPAKBAIP-YFKPBYRVSA-N 0 0 172.180 0.561 10 0 ACAERN C[C@H](O)CCCCn1ncn(C)c1=O 128387567 573010753 /nfs/dbraw/zinc/01/07/53/573010753.db2.gz RZBFNXVYRNEBKE-QMMMGPOBSA-N 0 0 199.254 0.133 10 0 ACAERN CCN1c2ccccc2[C@H](O)[C@@H]1O 238251438 573010756 /nfs/dbraw/zinc/01/07/56/573010756.db2.gz XCSNXUWEFUCVGB-UWVGGRQHSA-N 0 0 179.219 0.878 10 0 ACAERN O=C1NCCN1N1CCCCC1 113535212 573010876 /nfs/dbraw/zinc/01/08/76/573010876.db2.gz QHUZHRVQCBAAOQ-UHFFFAOYSA-N 0 0 169.228 0.413 10 0 ACAERN CC(=O)c1cnnn1CCC(C)(C)O 308474491 573010869 /nfs/dbraw/zinc/01/08/69/573010869.db2.gz JVLKGNUFLVXNRJ-UHFFFAOYSA-N 0 0 197.238 0.642 10 0 ACAERN C[NH2+]C[C@H](O)c1cccc(C(=O)[O-])c1 258220947 573010907 /nfs/dbraw/zinc/01/09/07/573010907.db2.gz YNZKRVCKLNOMSP-VIFPVBQESA-N 0 0 195.218 0.638 10 0 ACAERN CCN1C(=O)CCC[C@@H]1CO 238251021 573010957 /nfs/dbraw/zinc/01/09/57/573010957.db2.gz CNMPJAKSHZADLU-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN O=C1CCCN(C[C@@H]2CCCO2)C1=O 259308732 573010967 /nfs/dbraw/zinc/01/09/67/573010967.db2.gz HUOXJDRZWDUNAY-QMMMGPOBSA-N 0 0 197.234 0.357 10 0 ACAERN CC1=C[C@H]2C(=O)NC(=N)N[C@H]2S1 238251121 573010977 /nfs/dbraw/zinc/01/09/77/573010977.db2.gz PGONZWTZWRASDQ-NJGYIYPDSA-N 0 0 183.236 0.024 10 0 ACAERN CC[C@@H](C)C(=O)C(N)=O 104560471 573011007 /nfs/dbraw/zinc/01/10/07/573011007.db2.gz NDBIAMSJUAAKRH-SCSAIBSYSA-N 0 0 129.159 0.087 10 0 ACAERN CC1CC(NC#N)C1 123428053 573011015 /nfs/dbraw/zinc/01/10/15/573011015.db2.gz KWGCRADWSUTVQI-UHFFFAOYSA-N 0 0 110.160 0.856 10 0 ACAERN COC1CC(OC(=O)C2COC2)C1 308222434 573011016 /nfs/dbraw/zinc/01/10/16/573011016.db2.gz DELIXTQMWOXDAF-UHFFFAOYSA-N 0 0 186.207 0.353 10 0 ACAERN CC(C)CC(=O)[C@@H]1C[NH2+]CCO1 113508183 573011028 /nfs/dbraw/zinc/01/10/28/573011028.db2.gz QUHIHWFZHPJOQG-VIFPVBQESA-N 0 0 171.240 0.590 10 0 ACAERN Cc1cccc(NC(=S)NN)n1 104564479 573011217 /nfs/dbraw/zinc/01/12/17/573011217.db2.gz IEAPQWDKEIAWOI-UHFFFAOYSA-N 0 0 182.252 0.550 10 0 ACAERN C/C=C/C=C\CC(N)=O 211849911 573011129 /nfs/dbraw/zinc/01/11/29/573011129.db2.gz FTZVWXKAUHBLOJ-IAROGAJJSA-N 0 0 125.171 0.994 10 0 ACAERN CC(C)[C@H](C)NC(=O)CN1CCC1 308222040 573011145 /nfs/dbraw/zinc/01/11/45/573011145.db2.gz CNMOIYAJXBZELQ-VIFPVBQESA-N 0 0 184.283 0.853 10 0 ACAERN CC(C)COCNC(N)=O 104559536 573011156 /nfs/dbraw/zinc/01/11/56/573011156.db2.gz ZXGTZVKIYSTILC-UHFFFAOYSA-N 0 0 146.190 0.285 10 0 ACAERN COCNC(=O)c1cccc(F)n1 113535719 573011168 /nfs/dbraw/zinc/01/11/68/573011168.db2.gz LXSHTRGYZGFJKM-UHFFFAOYSA-N 0 0 184.170 0.554 10 0 ACAERN COC(=O)[C@@H]1CC[C@H]2COCCN21 259595466 573012013 /nfs/dbraw/zinc/01/20/13/573012013.db2.gz CHUNKKIONCGTSP-YUMQZZPRSA-N 0 0 185.223 0.023 10 0 ACAERN O=C1N[C@@H]([C@@H]2CCCS2)CO1 258471312 573011699 /nfs/dbraw/zinc/01/16/99/573011699.db2.gz QFAYPMQRNNXFQQ-RITPCOANSA-N 0 0 173.237 0.990 10 0 ACAERN C[C@H](CO)[C@H](C)NC(=O)C(C)(F)F 308222172 573011705 /nfs/dbraw/zinc/01/17/05/573011705.db2.gz CQPROUWRCQGAOR-RITPCOANSA-N 0 0 195.209 0.775 10 0 ACAERN CCc1nonc1CC(=O)OC 259595452 573011706 /nfs/dbraw/zinc/01/17/06/573011706.db2.gz CHRNTRNZKHEVHL-UHFFFAOYSA-N 0 0 170.168 0.348 10 0 ACAERN CNC(=O)CCOC(=O)C1CCC1 308222437 573011711 /nfs/dbraw/zinc/01/17/11/573011711.db2.gz DEQCPLGXQBHHOJ-UHFFFAOYSA-N 0 0 185.223 0.466 10 0 ACAERN CCOC(=O)C[C@@H](C)n1ncc(N)n1 259595379 573011756 /nfs/dbraw/zinc/01/17/56/573011756.db2.gz CFWVWFPSSSTXRX-ZCFIWIBFSA-N 0 0 198.226 0.375 10 0 ACAERN CC(=O)CC1(C(=O)[O-])CC[NH+](C)CC1 258217289 573011804 /nfs/dbraw/zinc/01/18/04/573011804.db2.gz YGTHCZDLRYGNBB-UHFFFAOYSA-N 0 0 199.250 0.762 10 0 ACAERN OC[C@H](O)CNc1ccccc1O 196993619 573011807 /nfs/dbraw/zinc/01/18/07/573011807.db2.gz XGNLKMOKTPKUIJ-SSDOTTSWSA-N 0 0 183.207 0.157 10 0 ACAERN CC1(C)C[C@](C)(O)[C@H](O)C1=O 238252887 573011799 /nfs/dbraw/zinc/01/17/99/573011799.db2.gz JQFPDSPNTHDNKT-SVRRBLITSA-N 0 0 158.197 0.097 10 0 ACAERN CC[C@@H]([NH3+])C(=O)[S-] 104558390 573011800 /nfs/dbraw/zinc/01/18/00/573011800.db2.gz FQRGISITFIVGNU-GSVOUGTGSA-N 0 0 119.189 0.180 10 0 ACAERN CC(C)CC(=O)[C@H]1C[NH2+]CCO1 113508185 573011845 /nfs/dbraw/zinc/01/18/45/573011845.db2.gz QUHIHWFZHPJOQG-SECBINFHSA-N 0 0 171.240 0.590 10 0 ACAERN Nc1nccc(-c2ccncn2)n1 113553765 573012142 /nfs/dbraw/zinc/01/21/42/573012142.db2.gz GPBRBQZNYADCDN-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN O=S1(=O)C=C[C@@H](n2cccc2)C1 82375465 573011965 /nfs/dbraw/zinc/01/19/65/573011965.db2.gz DHFVLAIUMDMPDS-MRVPVSSYSA-N 0 0 183.232 0.971 10 0 ACAERN CC1(C)C[C@](C)(O)C1=O 238252764 573011982 /nfs/dbraw/zinc/01/19/82/573011982.db2.gz LZHOUVXPEIFRFA-ZETCQYMHSA-N 0 0 128.171 0.736 10 0 ACAERN NN=c1ccc(-c2ccc[nH]2)n[nH]1 104560791 573011992 /nfs/dbraw/zinc/01/19/92/573011992.db2.gz UUOCHKHSJQEWTL-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1cnc2cc[nH]c(=NN)c2n1 104563262 573012100 /nfs/dbraw/zinc/01/21/00/573012100.db2.gz LUUUEYNETIGWEI-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN C[C@@H](C(N)=O)c1ccc[nH]1 104560695 573012123 /nfs/dbraw/zinc/01/21/23/573012123.db2.gz ZQWCRIVBQMNGDC-RXMQYKEDSA-N 0 0 138.170 0.604 10 0 ACAERN C[C@H]1OCC[C@H]1CNc1nnc(N)o1 235682357 573012140 /nfs/dbraw/zinc/01/21/40/573012140.db2.gz YQPBLSCYNRPWCD-RITPCOANSA-N 0 0 198.226 0.489 10 0 ACAERN COc1nc(N)cnc1C 104559496 573012159 /nfs/dbraw/zinc/01/21/59/573012159.db2.gz HNSRSEHWRGNHKH-UHFFFAOYSA-N 0 0 139.158 0.376 10 0 ACAERN CCc1sc(=O)[nH]c1NN 104558552 573012186 /nfs/dbraw/zinc/01/21/86/573012186.db2.gz NJAPYPKETBICOM-GSVOUGTGSA-N 0 0 159.214 0.494 10 0 ACAERN CCCCOCNC(N)=O 104558363 573012199 /nfs/dbraw/zinc/01/21/99/573012199.db2.gz WYSGYXOFKRUIFW-UHFFFAOYSA-N 0 0 146.190 0.429 10 0 ACAERN O=Cc1cnc(CCCO)o1 258221992 573012252 /nfs/dbraw/zinc/01/22/52/573012252.db2.gz VCTSLEHZUBJIBU-UHFFFAOYSA-N 0 0 155.153 0.412 10 0 ACAERN Cn1c(N)nccc1=S 104558483 573012257 /nfs/dbraw/zinc/01/22/57/573012257.db2.gz UAHIXZLIRYOTHI-UHFFFAOYSA-N 0 0 141.199 0.732 10 0 ACAERN Cc1ccc(N)c(=O)cc1 104558416 573012266 /nfs/dbraw/zinc/01/22/66/573012266.db2.gz VXKGRCRLTODHQB-UHFFFAOYSA-N 0 0 135.166 0.937 10 0 ACAERN COC(=O)c1onc2c1OCCN2 259595418 573012289 /nfs/dbraw/zinc/01/22/89/573012289.db2.gz CGZPQGSSQSXKHT-UHFFFAOYSA-N 0 0 184.151 0.266 10 0 ACAERN CCOC(=O)[C@H](NC)c1cc[nH]c1 259309145 573012346 /nfs/dbraw/zinc/01/23/46/573012346.db2.gz QUALCLKTTILRFI-MRVPVSSYSA-N 0 0 182.223 0.838 10 0 ACAERN Cn1cnc(C2(O)CCC(=O)CC2)n1 714787588 573012362 /nfs/dbraw/zinc/01/23/62/573012362.db2.gz ZGLFCOGIBAHWQI-UHFFFAOYSA-N 0 0 195.222 0.146 10 0 ACAERN CCOC(=O)C1=NN=C2CSC[C@@H]21 238253050 573012379 /nfs/dbraw/zinc/01/23/79/573012379.db2.gz HCFMQCVGQDPGQC-YFKPBYRVSA-N 0 0 198.247 0.723 10 0 ACAERN C[C@H](C(N)=O)c1ccc[nH]1 104560692 573012423 /nfs/dbraw/zinc/01/24/23/573012423.db2.gz ZQWCRIVBQMNGDC-YFKPBYRVSA-N 0 0 138.170 0.604 10 0 ACAERN CC(C)n1ncc(CCO)c1N 257923376 573012435 /nfs/dbraw/zinc/01/24/35/573012435.db2.gz JIPUMRIUXFOMFJ-UHFFFAOYSA-N 0 0 169.228 0.581 10 0 ACAERN CCC[C@@H](O)[C@@H](O)C(C)=O 113539530 573012452 /nfs/dbraw/zinc/01/24/52/573012452.db2.gz WMONXLCFDLFZOM-RQJHMYQMSA-N 0 0 146.186 0.097 10 0 ACAERN CCc1nccnc1NN 104564475 573012463 /nfs/dbraw/zinc/01/24/63/573012463.db2.gz IAYKNIAFVIRBPA-UHFFFAOYSA-N 0 0 138.174 0.325 10 0 ACAERN C[C@H]1CC=NN1C(N)=O 104560442 573012493 /nfs/dbraw/zinc/01/24/93/573012493.db2.gz DPSIYZFUWORDLG-BYPYZUCNSA-N 0 0 127.147 0.145 10 0 ACAERN CCOC(=O)[C@@H](NC)c1cc[nH]c1 259309150 573012500 /nfs/dbraw/zinc/01/25/00/573012500.db2.gz QUALCLKTTILRFI-QMMMGPOBSA-N 0 0 182.223 0.838 10 0 ACAERN C/C(=C\[C@H](C)[C@H](O)C[C@H](C)O)CO 308222588 573012587 /nfs/dbraw/zinc/01/25/87/573012587.db2.gz OYZXLIFNDCNESG-FMZUGVRMSA-N 0 0 188.267 0.693 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1ncnn1C(C)C 308475409 573012592 /nfs/dbraw/zinc/01/25/92/573012592.db2.gz KUEMQKRWHPQMNB-HTQZYQBOSA-N 0 0 199.254 0.663 10 0 ACAERN CCOC(=O)[C@@H]1COCC1(F)F 259594910 573012597 /nfs/dbraw/zinc/01/25/97/573012597.db2.gz LQXGDTYFPMKBHO-YFKPBYRVSA-N 0 0 180.150 0.831 10 0 ACAERN Cc1cnc2c(=NN)[nH]ccc2n1 104563255 573012614 /nfs/dbraw/zinc/01/26/14/573012614.db2.gz HBWMDCPIVMRSKV-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN C[C@H](O)CNC(=O)N[C@@H](C)C1CC1 308224738 573012665 /nfs/dbraw/zinc/01/26/65/573012665.db2.gz DLDKLTXAYIZSIR-BQBZGAKWSA-N 0 0 186.255 0.465 10 0 ACAERN CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)C2=O 238252599 573012671 /nfs/dbraw/zinc/01/26/71/573012671.db2.gz PKPRMEMBVCFHRD-ZJUUUORDSA-N 0 0 181.235 0.867 10 0 ACAERN NC(=O)C/C=C\Cl 104560452 573012679 /nfs/dbraw/zinc/01/26/79/573012679.db2.gz KCYVZYALNSNRIB-IWQZZHSRSA-N 0 0 119.551 0.614 10 0 ACAERN CC1=C[C@]2(C)NC(=O)[C@H]12 238257013 573012695 /nfs/dbraw/zinc/01/26/95/573012695.db2.gz QVJLFPBTNKVCCQ-FSPLSTOPSA-N 0 0 123.155 0.451 10 0 ACAERN CCOC(=O)[C@@H](O)C/C=C\CCO 308223178 573012706 /nfs/dbraw/zinc/01/27/06/573012706.db2.gz PEHHCCBFPWVZAE-VEMNSZJBSA-N 0 0 188.223 0.239 10 0 ACAERN Cc1cnn(C)c1[C@@H](O)C1CC1 642826074 573012721 /nfs/dbraw/zinc/01/27/21/573012721.db2.gz AXKBXUSBUUAGSX-VIFPVBQESA-N 0 0 165.216 0.766 10 0 ACAERN COC(=O)[C@H](N)Cc1nc(C)co1 259595426 573012792 /nfs/dbraw/zinc/01/27/92/573012792.db2.gz CHANGGMJQGEOLU-ZCFIWIBFSA-N 0 0 184.195 0.026 10 0 ACAERN CON(CCO)C(=O)N(C)C(C)C 308475330 573012916 /nfs/dbraw/zinc/01/29/16/573012916.db2.gz LSAMJSHGFBVQFR-UHFFFAOYSA-N 0 0 190.243 0.302 10 0 ACAERN O=C1N[C@H]([C@H]2CCCS2)CO1 258471307 573012892 /nfs/dbraw/zinc/01/28/92/573012892.db2.gz QFAYPMQRNNXFQQ-NTSWFWBYSA-N 0 0 173.237 0.990 10 0 ACAERN CC[C@@H](CCOC)NC(=O)[C@@H](C)O 308223411 573012925 /nfs/dbraw/zinc/01/29/25/573012925.db2.gz MEIDXOYTDQPWBK-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN NNc1ccc(C2=NCCO2)cc1 104558701 573012968 /nfs/dbraw/zinc/01/29/68/573012968.db2.gz AEJGBVKOPDKVJF-UHFFFAOYSA-N 0 0 177.207 0.749 10 0 ACAERN CCCNc1ccc2n[nH]c(=O)n2n1 85419151 573012975 /nfs/dbraw/zinc/01/29/75/573012975.db2.gz CQMXEGCGZQQQIR-UHFFFAOYSA-N 0 0 193.210 0.240 10 0 ACAERN CC[C@H](CCO)NC(=O)N1CCC1 308223929 573013018 /nfs/dbraw/zinc/01/30/18/573013018.db2.gz MIFCDMMYLATAEW-MRVPVSSYSA-N 0 0 186.255 0.563 10 0 ACAERN CCC(C)(C)[NH+]1CC(N)(C(=O)[O-])C1 238253283 573013025 /nfs/dbraw/zinc/01/30/25/573013025.db2.gz RSAQMSVLQGZMMH-UHFFFAOYSA-N 0 0 186.255 0.273 10 0 ACAERN C/C(=C/[C@H](C)[C@H](O)C[C@H](C)O)CO 308222591 573013039 /nfs/dbraw/zinc/01/30/39/573013039.db2.gz OYZXLIFNDCNESG-KFKRPNLJSA-N 0 0 188.267 0.693 10 0 ACAERN NOC[C@H]1CNc2cccc(O)c21 257923028 573013193 /nfs/dbraw/zinc/01/31/93/573013193.db2.gz CDJPKEAUDDBYTJ-ZCFIWIBFSA-N 0 0 180.207 0.792 10 0 ACAERN COC(=O)c1cc2nc(C)[nH]c2n1C 259595420 573013210 /nfs/dbraw/zinc/01/32/10/573013210.db2.gz CHAKBWPNNGTQEO-UHFFFAOYSA-N 0 0 193.206 0.996 10 0 ACAERN COC(=O)c1cnoc1-c1cc[nH]n1 259595381 573013218 /nfs/dbraw/zinc/01/32/18/573013218.db2.gz CFWYKJSCOJSSIW-UHFFFAOYSA-N 0 0 193.162 0.851 10 0 ACAERN CCc1sc(=O)[nH]c1NN 104558556 573013227 /nfs/dbraw/zinc/01/32/27/573013227.db2.gz NJAPYPKETBICOM-VKHMYHEASA-N 0 0 159.214 0.494 10 0 ACAERN Cc1nc2c(O)cccn2c1CO 141699816 573013237 /nfs/dbraw/zinc/01/32/37/573013237.db2.gz OQTSACHWSVSGQR-UHFFFAOYSA-N 0 0 178.191 0.841 10 0 ACAERN CC(C)CNCc1nc(N)n(C)n1 128386703 573013243 /nfs/dbraw/zinc/01/32/43/573013243.db2.gz LPGOTMUEGMCBGE-UHFFFAOYSA-N 0 0 183.259 0.143 10 0 ACAERN CCN(N)c1ccccc1N 238253222 573013281 /nfs/dbraw/zinc/01/32/81/573013281.db2.gz LCWRTAXGUZDSTH-UHFFFAOYSA-N 0 0 151.213 0.969 10 0 ACAERN CC1=CSC(N)=NN1 104559151 573013292 /nfs/dbraw/zinc/01/32/92/573013292.db2.gz IXEHDQLJUKUVRN-UHFFFAOYSA-N 0 0 129.188 0.414 10 0 ACAERN Cc1cc(C)c(C(N)=O)c(N)c1 113633257 573013338 /nfs/dbraw/zinc/01/33/38/573013338.db2.gz XRTJKPVWBWKFQG-UHFFFAOYSA-N 0 0 164.208 0.985 10 0 ACAERN CCOC(=O)[C@@H](CO)[C@H](O)C(C)C 308224339 573013343 /nfs/dbraw/zinc/01/33/43/573013343.db2.gz PYHOEKRXGRVVLC-JGVFFNPUSA-N 0 0 190.239 0.175 10 0 ACAERN CC[C@@H](O)[C@H](O)c1ncnn1C(C)C 308475411 573013393 /nfs/dbraw/zinc/01/33/93/573013393.db2.gz KUEMQKRWHPQMNB-SFYZADRCSA-N 0 0 199.254 0.663 10 0 ACAERN C/C=C(\N)C(=O)OC 104564747 573013447 /nfs/dbraw/zinc/01/34/47/573013447.db2.gz VCDOXKMVZZSCQK-ARJAWSKDSA-N 0 0 115.132 0.022 10 0 ACAERN CCCNc1ccc2nnnn2n1 82375653 573013455 /nfs/dbraw/zinc/01/34/55/573013455.db2.gz DXRTXZDQZGPTKN-UHFFFAOYSA-N 0 0 178.199 0.341 10 0 ACAERN CC(C)[C@@H]([NH3+])C(=O)[S-] 104558224 573013456 /nfs/dbraw/zinc/01/34/56/573013456.db2.gz UIVBFOGEBSZGPM-SCSAIBSYSA-N 0 0 133.216 0.426 10 0 ACAERN COC(=O)[C@@H](NC(C)=O)c1ccc[nH]1 259311322 573013461 /nfs/dbraw/zinc/01/34/61/573013461.db2.gz NWVUKIVVEGYLQL-QMMMGPOBSA-N 0 0 196.206 0.365 10 0 ACAERN CC1=C[C@@]2(C)NC(=O)[C@H]12 238252496 573013465 /nfs/dbraw/zinc/01/34/65/573013465.db2.gz QVJLFPBTNKVCCQ-CAHLUQPWSA-N 0 0 123.155 0.451 10 0 ACAERN CC[C@H](C)C(=O)C(N)=O 104560474 573014986 /nfs/dbraw/zinc/01/49/86/573014986.db2.gz NDBIAMSJUAAKRH-BYPYZUCNSA-N 0 0 129.159 0.087 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H]2COCCN12 259595463 573013489 /nfs/dbraw/zinc/01/34/89/573013489.db2.gz CHUNKKIONCGTSP-SFYZADRCSA-N 0 0 185.223 0.023 10 0 ACAERN C[C@H](N)C(=O)Oc1ccccn1 113653206 573013510 /nfs/dbraw/zinc/01/35/10/573013510.db2.gz REYSTDAEJLIEMA-LURJTMIESA-N 0 0 166.180 0.334 10 0 ACAERN C[C@H]1COC[C@H]1C(=O)NC1CC(=O)C1 717042397 573013970 /nfs/dbraw/zinc/01/39/70/573013970.db2.gz UOLHGQXEQDSMIQ-IMTBSYHQSA-N 0 0 197.234 0.117 10 0 ACAERN CC[C@H](O)C(=O)NC(C)(C)CCO 308223791 573013578 /nfs/dbraw/zinc/01/35/78/573013578.db2.gz MGCXIOYTDYHEKR-ZETCQYMHSA-N 0 0 189.255 0.035 10 0 ACAERN COC(=O)[C@H]1CC[C@@H]2COCCN21 259595455 573013584 /nfs/dbraw/zinc/01/35/84/573013584.db2.gz CHUNKKIONCGTSP-HTQZYQBOSA-N 0 0 185.223 0.023 10 0 ACAERN CC[C@@H](O)C(=O)NC(C)(C)CCO 308223789 573013595 /nfs/dbraw/zinc/01/35/95/573013595.db2.gz MGCXIOYTDYHEKR-SSDOTTSWSA-N 0 0 189.255 0.035 10 0 ACAERN Nc1n[nH]cc1COc1cccnc1 257922742 573013597 /nfs/dbraw/zinc/01/35/97/573013597.db2.gz NVCJWGULWUKXPT-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN NNc1cc(Cl)nc2c1NCCN2 104558964 573013742 /nfs/dbraw/zinc/01/37/42/573013742.db2.gz HIMQKNUPZJPZLC-UHFFFAOYSA-N 0 0 199.645 0.858 10 0 ACAERN C[NH2+][C@@H](C)c1cnnn1CCOC 308224300 573013743 /nfs/dbraw/zinc/01/37/43/573013743.db2.gz PVAPMPUHJHRCFH-ZETCQYMHSA-N 0 0 184.243 0.205 10 0 ACAERN CC1(C)C[C@](C)(NO)NC(=S)N1 238252731 573013765 /nfs/dbraw/zinc/01/37/65/573013765.db2.gz YWVBJTDRDMFQTK-ZETCQYMHSA-N 0 0 189.284 0.328 10 0 ACAERN COC(=O)[C@@H](N)Cc1nc(C)co1 259595423 573013775 /nfs/dbraw/zinc/01/37/75/573013775.db2.gz CHANGGMJQGEOLU-LURJTMIESA-N 0 0 184.195 0.026 10 0 ACAERN COC(=O)C(N)=C(C)C 104562528 573013781 /nfs/dbraw/zinc/01/37/81/573013781.db2.gz ZOWCCNYCHGHJFA-UHFFFAOYSA-N 0 0 129.159 0.412 10 0 ACAERN CO[C@H](C)C[N@H+](C)[C@H](C)CC(=O)[O-] 308222575 573013789 /nfs/dbraw/zinc/01/37/89/573013789.db2.gz OYTCRZNOTVRVBN-HTQZYQBOSA-N 0 0 189.255 0.816 10 0 ACAERN C[NH2+]C/C=C(/C)C(=O)[O-] 113609823 573013810 /nfs/dbraw/zinc/01/38/10/573013810.db2.gz LPMRKUJVAPNYBP-HYXAFXHYSA-N 0 0 129.159 0.237 10 0 ACAERN O=C(CO)C[C@H](O)C1CCCCC1 308223282 573013863 /nfs/dbraw/zinc/01/38/63/573013863.db2.gz PIGCXKIGZMMJNI-JTQLQIEISA-N 0 0 186.251 0.879 10 0 ACAERN CC1(C)C[C@](C)(NC(N)=O)C(=O)O1 238252704 573013910 /nfs/dbraw/zinc/01/39/10/573013910.db2.gz NGQLWXAMRMIEIP-QMMMGPOBSA-N 0 0 186.211 0.139 10 0 ACAERN CCCSNC(N)=O 104562002 573013917 /nfs/dbraw/zinc/01/39/17/573013917.db2.gz KWTYVANREMFAMI-UHFFFAOYSA-N 0 0 134.204 0.713 10 0 ACAERN Nc1cccc(=O)cc1 104561354 573013923 /nfs/dbraw/zinc/01/39/23/573013923.db2.gz FZSXGPCCNLUZBC-UHFFFAOYSA-N 0 0 121.139 0.629 10 0 ACAERN COC(=O)c1scnc1NN 104560011 573013977 /nfs/dbraw/zinc/01/39/77/573013977.db2.gz DZIACYUTTOONRR-UHFFFAOYSA-N 0 0 173.197 0.215 10 0 ACAERN CC[C@H]([NH3+])C(=O)[S-] 104558385 573013989 /nfs/dbraw/zinc/01/39/89/573013989.db2.gz FQRGISITFIVGNU-VKHMYHEASA-N 0 0 119.189 0.180 10 0 ACAERN CC[C@@H]1CCCN1N[C@H](C)C(N)=O 308222881 573014024 /nfs/dbraw/zinc/01/40/24/573014024.db2.gz LZYDGETWXYUNBE-HTQZYQBOSA-N 0 0 185.271 0.239 10 0 ACAERN O=C1N[C@H]([C@@H]2CCCS2)CO1 258471313 573014028 /nfs/dbraw/zinc/01/40/28/573014028.db2.gz QFAYPMQRNNXFQQ-WDSKDSINSA-N 0 0 173.237 0.990 10 0 ACAERN CC1(C)C[C@](O)(CC(N)=O)CCO1 238253016 573014031 /nfs/dbraw/zinc/01/40/31/573014031.db2.gz SNRBEERXEXZLRZ-SECBINFHSA-N 0 0 187.239 0.182 10 0 ACAERN Nc1ccc(O)c(N)c1N 104563053 573015187 /nfs/dbraw/zinc/01/51/87/573015187.db2.gz XTNHVTIXTMOWGU-UHFFFAOYSA-N 0 0 139.158 0.139 10 0 ACAERN CC[C@](C)(CO)N1CCNC1=O 123433762 573015356 /nfs/dbraw/zinc/01/53/56/573015356.db2.gz ITMKENATQYNCBK-MRVPVSSYSA-N 0 0 172.228 0.173 10 0 ACAERN NNc1ccc2c(c1)CCNC(=O)C2 104559991 573015315 /nfs/dbraw/zinc/01/53/15/573015315.db2.gz YLJCSUYKEIMUFU-UHFFFAOYSA-N 0 0 191.234 0.187 10 0 ACAERN CC1(C)C[C@](C)(CO)C1=O 238252537 573015198 /nfs/dbraw/zinc/01/51/98/573015198.db2.gz ILURTGNVHFAXCB-MRVPVSSYSA-N 0 0 142.198 0.984 10 0 ACAERN Nc1nc(NC2CCCC2)n[nH]1 85420026 573015202 /nfs/dbraw/zinc/01/52/02/573015202.db2.gz ZNNJFEXRMDJLTA-UHFFFAOYSA-N 0 0 167.216 0.741 10 0 ACAERN CCN(C)C(=O)N(C)C[C@H](C)CO 308222870 573014682 /nfs/dbraw/zinc/01/46/82/573014682.db2.gz LZRZPDKFBIJNHC-QMMMGPOBSA-N 0 0 188.271 0.618 10 0 ACAERN CC[C@H](CO)N[C@H]1C[C@@H](C)OC1=O 308475655 573014697 /nfs/dbraw/zinc/01/46/97/573014697.db2.gz LWORLBJKQNFGIA-PRJMDXOYSA-N 0 0 187.239 0.051 10 0 ACAERN CCOC(=O)[C@H](CO)[C@H](O)C(C)C 308224338 573014699 /nfs/dbraw/zinc/01/46/99/573014699.db2.gz PYHOEKRXGRVVLC-HTQZYQBOSA-N 0 0 190.239 0.175 10 0 ACAERN CCc1ncnc(N)c1N 104565089 573014703 /nfs/dbraw/zinc/01/47/03/573014703.db2.gz IBRJFFJMQJSJCO-UHFFFAOYSA-N 0 0 138.174 0.203 10 0 ACAERN CCC[C@](C)(CO)NO 238253130 573014705 /nfs/dbraw/zinc/01/47/05/573014705.db2.gz WASKZBSYGNBYJV-ZCFIWIBFSA-N 0 0 133.191 0.516 10 0 ACAERN C[C@@H]1CC=NN1C(N)=O 104560439 573014716 /nfs/dbraw/zinc/01/47/16/573014716.db2.gz DPSIYZFUWORDLG-SCSAIBSYSA-N 0 0 127.147 0.145 10 0 ACAERN NN=c1ccc2c(N)[nH]cnc-2c1 104562219 573014758 /nfs/dbraw/zinc/01/47/58/573014758.db2.gz UXFFNZZREBTEOG-UHFFFAOYSA-N 0 0 175.195 0.498 10 0 ACAERN C[C@@](O)(Cc1ccccc1)NN 104560769 573014809 /nfs/dbraw/zinc/01/48/09/573014809.db2.gz MFLSSDONUCWMDY-SECBINFHSA-N 0 0 166.224 0.401 10 0 ACAERN C=C/C=C/CCC(N)=O 104558282 573014821 /nfs/dbraw/zinc/01/48/21/573014821.db2.gz IFGZNAWXDVKEID-ONEGZZNKSA-N 0 0 125.171 0.994 10 0 ACAERN NNCCCC(F)(F)F 113654762 573014824 /nfs/dbraw/zinc/01/48/24/573014824.db2.gz OBDNGDTUVCVXFJ-UHFFFAOYSA-N 0 0 142.124 0.792 10 0 ACAERN COc1cncnc1N(C)[C@@H](C)CO 308476030 573015437 /nfs/dbraw/zinc/01/54/37/573015437.db2.gz DTICUZJEEOUDPW-ZETCQYMHSA-N 0 0 197.238 0.302 10 0 ACAERN Nc1ccc([S-])c(N)[nH+]1 104561650 573014864 /nfs/dbraw/zinc/01/48/64/573014864.db2.gz NCUMUHMOPZQMQN-UHFFFAOYSA-N 0 0 141.199 0.535 10 0 ACAERN CC1(C)C[C@](C)(O)C(=O)N1 238252753 573014865 /nfs/dbraw/zinc/01/48/65/573014865.db2.gz JTPKCGVIXNPMBF-ZETCQYMHSA-N 0 0 143.186 0.036 10 0 ACAERN C[C@](O)(Cc1ccccc1)NN 104560772 573014869 /nfs/dbraw/zinc/01/48/69/573014869.db2.gz MFLSSDONUCWMDY-VIFPVBQESA-N 0 0 166.224 0.401 10 0 ACAERN O=C(N1CCC(O)CC1)n1ccnc1 82390154 573014873 /nfs/dbraw/zinc/01/48/73/573014873.db2.gz DOLCYGPMUFSKPU-UHFFFAOYSA-N 0 0 195.222 0.308 10 0 ACAERN O=C(N1CCC[C@H](O)C1)n1ccnc1 82390152 573014882 /nfs/dbraw/zinc/01/48/82/573014882.db2.gz ZXUVGMZTVYQYEO-QMMMGPOBSA-N 0 0 195.222 0.308 10 0 ACAERN COC(=O)[C@H]1CCc2n[nH]cc21 259595372 573014908 /nfs/dbraw/zinc/01/49/08/573014908.db2.gz CFTOTRYRIADADU-YFKPBYRVSA-N 0 0 166.180 0.613 10 0 ACAERN C[C@H](O)CNC(=O)N[C@H](C)C1CC1 308224743 573014909 /nfs/dbraw/zinc/01/49/09/573014909.db2.gz DLDKLTXAYIZSIR-NKWVEPMBSA-N 0 0 186.255 0.465 10 0 ACAERN CC(C)C(N)=CC(N)=S 104559434 573014913 /nfs/dbraw/zinc/01/49/13/573014913.db2.gz DJBCBRQTPLZQND-HYXAFXHYSA-N 0 0 144.243 0.771 10 0 ACAERN COc1cc(OC)c(C(N)=O)c(C)n1 113633886 573014916 /nfs/dbraw/zinc/01/49/16/573014916.db2.gz ZWIKZCIYDKPLHL-UHFFFAOYSA-N 0 0 196.206 0.506 10 0 ACAERN COC(=O)[C@@H]1CCc2n[nH]cc21 259595370 573014941 /nfs/dbraw/zinc/01/49/41/573014941.db2.gz CFTOTRYRIADADU-RXMQYKEDSA-N 0 0 166.180 0.613 10 0 ACAERN CN[C@H](NN)c1ccc2c(c1)CCC2 259311476 573014963 /nfs/dbraw/zinc/01/49/63/573014963.db2.gz QXHGEXZBDCOWCH-LLVKDONJSA-N 0 0 191.278 0.857 10 0 ACAERN CCOC(=O)C1=CNc2ccnn2C1 238252552 573014982 /nfs/dbraw/zinc/01/49/82/573014982.db2.gz FXEFJBDSWSLPSS-UHFFFAOYSA-N 0 0 193.206 0.756 10 0 ACAERN CC/C=C(\N)C(=O)OCC 104562652 573015081 /nfs/dbraw/zinc/01/50/81/573015081.db2.gz VCTOXMNITWKTRM-WAYWQWQTSA-N 0 0 143.186 0.802 10 0 ACAERN O=C1N[C@@H]2CCC[C@@H]2N1CCCO 257923500 573015082 /nfs/dbraw/zinc/01/50/82/573015082.db2.gz RTBJYUHSMFBUEP-SFYZADRCSA-N 0 0 184.239 0.315 10 0 ACAERN C[C@@H]1COC[C@H]1C(=O)NC1CC(=O)C1 717042392 573014998 /nfs/dbraw/zinc/01/49/98/573014998.db2.gz UOLHGQXEQDSMIQ-HZGVNTEJSA-N 0 0 197.234 0.117 10 0 ACAERN CCO[C@@H](CC)NC(=S)NN 104558660 573015063 /nfs/dbraw/zinc/01/50/63/573015063.db2.gz NWZWJUFSBXFGHP-YFKPBYRVSA-N 0 0 177.273 0.097 10 0 ACAERN C/C=C/CCNC(=O)c1cc(N)on1 308475852 573015108 /nfs/dbraw/zinc/01/51/08/573015108.db2.gz KOVJTUIQPNYNSM-NSCUHMNNSA-N 0 0 195.222 0.953 10 0 ACAERN CC(C)Cc1ncc(C(N)=O)c(N)n1 76899409 573015175 /nfs/dbraw/zinc/01/51/75/573015175.db2.gz QXCMPINFORLYGW-UHFFFAOYSA-N 0 0 194.238 0.356 10 0 ACAERN NC(=O)CC1=CCCC1 104561580 573015226 /nfs/dbraw/zinc/01/52/26/573015226.db2.gz MPGUNKAITPNVKB-UHFFFAOYSA-N 0 0 125.171 0.972 10 0 ACAERN NNc1c(Cl)c[n+]([O-])cc1Cl 104559995 573015237 /nfs/dbraw/zinc/01/52/37/573015237.db2.gz TZLAFDBRZQRQLP-UHFFFAOYSA-N 0 0 194.021 0.912 10 0 ACAERN NC(=O)N1CC=CS1 104564343 573015245 /nfs/dbraw/zinc/01/52/45/573015245.db2.gz OIPPUFVXYKTRPH-UHFFFAOYSA-N 0 0 130.172 0.543 10 0 ACAERN C[C@@H](OCC(N)=O)C(F)(F)F 85422323 573015246 /nfs/dbraw/zinc/01/52/46/573015246.db2.gz BSSUBWKUPIHVKA-GSVOUGTGSA-N 0 0 171.118 0.439 10 0 ACAERN Nc1nc(NC(C2CC2)C2CC2)n[nH]1 85420295 573015327 /nfs/dbraw/zinc/01/53/27/573015327.db2.gz ZGOFFGYDBAEVPL-UHFFFAOYSA-N 0 0 193.254 0.987 10 0 ACAERN CC[C@H]1C[NH2+]C[C@H](CC(=O)[O-])O1 123433142 573015328 /nfs/dbraw/zinc/01/53/28/573015328.db2.gz RHPAOBPNGZQWFP-BQBZGAKWSA-N 0 0 173.212 0.228 10 0 ACAERN Nc1nc(NCCc2ccco2)n[nH]1 85420093 573015365 /nfs/dbraw/zinc/01/53/65/573015365.db2.gz JCGKDDAQTKDIPZ-UHFFFAOYSA-N 0 0 193.210 0.635 10 0 ACAERN O=C(N1CCC[C@@H](O)C1)n1ccnc1 82390153 573015386 /nfs/dbraw/zinc/01/53/86/573015386.db2.gz ZXUVGMZTVYQYEO-MRVPVSSYSA-N 0 0 195.222 0.308 10 0 ACAERN COC(=O)[C@H]1CC[C@H]2COCCN21 259595458 573015413 /nfs/dbraw/zinc/01/54/13/573015413.db2.gz CHUNKKIONCGTSP-JGVFFNPUSA-N 0 0 185.223 0.023 10 0 ACAERN CC(C)=CC(=O)N[C@@H]1CCC(=O)NC1 82382774 573015501 /nfs/dbraw/zinc/01/55/01/573015501.db2.gz SZNUZZZTUCVSDT-MRVPVSSYSA-N 0 0 196.250 0.347 10 0 ACAERN CCN(c1n[nH]c(N)n1)C(C)C 85420335 573015506 /nfs/dbraw/zinc/01/55/06/573015506.db2.gz LWZBFOANMVVCHV-UHFFFAOYSA-N 0 0 169.232 0.622 10 0 ACAERN CC(C)CN(C)c1n[nH]c(N)n1 85420337 573015521 /nfs/dbraw/zinc/01/55/21/573015521.db2.gz OFRDLGRRVWVGRY-UHFFFAOYSA-N 0 0 169.232 0.479 10 0 ACAERN CC[C@H](CO)N[C@H]1C[C@H](C)OC1=O 308475665 573015522 /nfs/dbraw/zinc/01/55/22/573015522.db2.gz LWORLBJKQNFGIA-RNJXMRFFSA-N 0 0 187.239 0.051 10 0 ACAERN O=C1N[C@H]2CCC[C@H]2N1CCCO 257923495 573015570 /nfs/dbraw/zinc/01/55/70/573015570.db2.gz RTBJYUHSMFBUEP-JGVFFNPUSA-N 0 0 184.239 0.315 10 0 ACAERN NN[C@@H]1CCc2ccncc21 104564577 573015574 /nfs/dbraw/zinc/01/55/74/573015574.db2.gz YLAJBQINOJMZLX-MRVPVSSYSA-N 0 0 149.197 0.532 10 0 ACAERN NC(=O)C1=CCC=CC=C1 104563957 573015593 /nfs/dbraw/zinc/01/55/93/573015593.db2.gz AVHZJNMNRXOVLP-UHFFFAOYSA-N 0 0 135.166 0.914 10 0 ACAERN CCOC(=O)C(=O)c1ncc(OC)o1 259595485 573015603 /nfs/dbraw/zinc/01/56/03/573015603.db2.gz CIEYTPSUWBKRIA-UHFFFAOYSA-N 0 0 199.162 0.429 10 0 ACAERN COC(=O)C1(c2ncccn2)CC1 259311773 573015619 /nfs/dbraw/zinc/01/56/19/573015619.db2.gz VYJJAUYEEKZVNN-UHFFFAOYSA-N 0 0 178.191 0.681 10 0 ACAERN NNc1ccc(C=O)c(O)c1 104560841 573015631 /nfs/dbraw/zinc/01/56/31/573015631.db2.gz QSXXIEYEMVXHOW-UHFFFAOYSA-N 0 0 152.153 0.490 10 0 ACAERN CCOC(=O)[C@H](O)c1n[nH]cc1C 259595470 573016175 /nfs/dbraw/zinc/01/61/75/573016175.db2.gz CIBLUCRJVVVHTI-SSDOTTSWSA-N 0 0 184.195 0.315 10 0 ACAERN CCOC(=O)[C@@H](O)C/C=C/CCO 308223173 573015647 /nfs/dbraw/zinc/01/56/47/573015647.db2.gz PEHHCCBFPWVZAE-RTMURIBGSA-N 0 0 188.223 0.239 10 0 ACAERN CCOC(=O)[C@H]1COCC1(F)F 259594908 573015681 /nfs/dbraw/zinc/01/56/81/573015681.db2.gz LQXGDTYFPMKBHO-RXMQYKEDSA-N 0 0 180.150 0.831 10 0 ACAERN C[C@H](Nc1ccn(C)n1)C(=O)N(C)C 82390131 573015686 /nfs/dbraw/zinc/01/56/86/573015686.db2.gz KEJVEFXHTSKAOD-ZETCQYMHSA-N 0 0 196.254 0.309 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)[C@H]1CCCO1 85420377 573015786 /nfs/dbraw/zinc/01/57/86/573015786.db2.gz SXQSZLVDNMORCH-NTSWFWBYSA-N 0 0 197.242 0.366 10 0 ACAERN CC1(C)COCCN1c1n[nH]c(N)n1 85420186 573015798 /nfs/dbraw/zinc/01/57/98/573015798.db2.gz SFQSUZHEJAZOQG-UHFFFAOYSA-N 0 0 197.242 0.002 10 0 ACAERN O=C1N[C@H]2CCC[C@@H]2N1CCCO 257923503 573015819 /nfs/dbraw/zinc/01/58/19/573015819.db2.gz RTBJYUHSMFBUEP-YUMQZZPRSA-N 0 0 184.239 0.315 10 0 ACAERN CCn1cc(Nc2nc(N)n[nH]2)cn1 85420386 573015824 /nfs/dbraw/zinc/01/58/24/573015824.db2.gz SLKNKEMROFQESD-UHFFFAOYSA-N 0 0 193.214 0.347 10 0 ACAERN CN[C@@H](NN)c1ccc2c(c1)CCC2 259311481 573015828 /nfs/dbraw/zinc/01/58/28/573015828.db2.gz QXHGEXZBDCOWCH-NSHDSACASA-N 0 0 191.278 0.857 10 0 ACAERN CONCCCCCO 82382994 573015842 /nfs/dbraw/zinc/01/58/42/573015842.db2.gz LNLRFMUSLJMRML-UHFFFAOYSA-N 0 0 133.191 0.300 10 0 ACAERN C[C@H](C1CC1)N(C)c1n[nH]c(N)n1 85420404 573015844 /nfs/dbraw/zinc/01/58/44/573015844.db2.gz FQJAPKKTBSVVQX-RXMQYKEDSA-N 0 0 181.243 0.622 10 0 ACAERN CCOC(=O)C[C@H](C)n1ncc(N)n1 259595378 573015863 /nfs/dbraw/zinc/01/58/63/573015863.db2.gz CFWVWFPSSSTXRX-LURJTMIESA-N 0 0 198.226 0.375 10 0 ACAERN C[C@@H](O)C[C@H](C)CCO 113623073 573015877 /nfs/dbraw/zinc/01/58/77/573015877.db2.gz SKIKWYMNQLOTQO-RNFRBKRXSA-N 0 0 132.203 0.776 10 0 ACAERN CC(C)N(C)c1n[nH]c(N)n1 85420045 573015886 /nfs/dbraw/zinc/01/58/86/573015886.db2.gz CPONVHSLNQFNTL-UHFFFAOYSA-N 0 0 155.205 0.232 10 0 ACAERN Nc1ccccc1O[C@H]1CCNC1=O 259582173 573015920 /nfs/dbraw/zinc/01/59/20/573015920.db2.gz OYLHVSYMHRZHRU-VIFPVBQESA-N 0 0 192.218 0.536 10 0 ACAERN CC[C@H](C)CNc1n[nH]c(N)n1 85420442 573015927 /nfs/dbraw/zinc/01/59/27/573015927.db2.gz WCAMLEJDHJIOTB-YFKPBYRVSA-N 0 0 169.232 0.845 10 0 ACAERN C[C@@H]1CN(c2n[nH]c(N)n2)[C@H](C)CO1 85420387 573015945 /nfs/dbraw/zinc/01/59/45/573015945.db2.gz OBTYVNUFRFPMIL-PHDIDXHHSA-N 0 0 197.242 0.001 10 0 ACAERN CCCOC[C@@H](N)c1ncnn1CC 308480082 573015950 /nfs/dbraw/zinc/01/59/50/573015950.db2.gz MKCAGFATXJBXIY-MRVPVSSYSA-N 0 0 198.270 0.724 10 0 ACAERN C[C@@H]1C[C@@H](C)CN(c2n[nH]c(N)n2)C1 85420063 573015955 /nfs/dbraw/zinc/01/59/55/573015955.db2.gz DSDGKPMUJQSJJL-RNFRBKRXSA-N 0 0 195.270 0.869 10 0 ACAERN CCN(Cl)CCO 238252985 573015963 /nfs/dbraw/zinc/01/59/63/573015963.db2.gz LEMKWTYCAWJRRH-UHFFFAOYSA-N 0 0 123.583 0.454 10 0 ACAERN C[C@@H]1C[C@H]1CN(C)c1n[nH]c(N)n1 85420551 573015976 /nfs/dbraw/zinc/01/59/76/573015976.db2.gz DJIDCLHXJSZWPP-RITPCOANSA-N 0 0 181.243 0.479 10 0 ACAERN C[C@@H]1CN(c2n[nH]c(N)n2)CCCO1 85420460 573015987 /nfs/dbraw/zinc/01/59/87/573015987.db2.gz LMWNRJZPOCEZBK-ZCFIWIBFSA-N 0 0 197.242 0.002 10 0 ACAERN CO[C@@H](C)C[N@H+](C)[C@H](C)CC(=O)[O-] 308222577 573015994 /nfs/dbraw/zinc/01/59/94/573015994.db2.gz OYTCRZNOTVRVBN-SFYZADRCSA-N 0 0 189.255 0.816 10 0 ACAERN CCOC(=O)C1=Cn2nccc2NC1 238252898 573016008 /nfs/dbraw/zinc/01/60/08/573016008.db2.gz GJKHEDLDWJMMRJ-UHFFFAOYSA-N 0 0 193.206 0.713 10 0 ACAERN CCCn1ncnc1[C@@](C)(F)C[NH3+] 308223732 573016011 /nfs/dbraw/zinc/01/60/11/573016011.db2.gz PNLYXDSRBYGSFG-QMMMGPOBSA-N 0 0 186.234 0.832 10 0 ACAERN Nc1nc(NC[C@H]2CCCCO2)n[nH]1 85419974 573016012 /nfs/dbraw/zinc/01/60/12/573016012.db2.gz QGRRXNWTKYYAGB-ZCFIWIBFSA-N 0 0 197.242 0.368 10 0 ACAERN O=C1N[C@@H]2CCC[C@H]2N1CCCO 257923492 573016063 /nfs/dbraw/zinc/01/60/63/573016063.db2.gz RTBJYUHSMFBUEP-HTQZYQBOSA-N 0 0 184.239 0.315 10 0 ACAERN CC(C)[C@H]([C@@H](N)CC(=O)[O-])[NH+](C)C 259312078 573016096 /nfs/dbraw/zinc/01/60/96/573016096.db2.gz DJGCVMQXBIDDPE-IONNQARKSA-N 0 0 188.271 0.375 10 0 ACAERN CCONCc1nccn1C 82382668 573016132 /nfs/dbraw/zinc/01/61/32/573016132.db2.gz HKESGSRTLLGJLT-UHFFFAOYSA-N 0 0 155.201 0.461 10 0 ACAERN CCOC(=O)C1(c2ncc[nH]2)COC1 259595438 573016139 /nfs/dbraw/zinc/01/61/39/573016139.db2.gz CHKCYQZUMDYYAN-UHFFFAOYSA-N 0 0 196.206 0.241 10 0 ACAERN CC(F)(F)CC(=O)OCCC(N)=O 308222516 573016145 /nfs/dbraw/zinc/01/61/45/573016145.db2.gz CTAZDGGOLOHVEH-UHFFFAOYSA-N 0 0 195.165 0.450 10 0 ACAERN CC(C)(C)OCC1=NO[C@@H](CO)C1 308223323 573016156 /nfs/dbraw/zinc/01/61/56/573016156.db2.gz PLNAIXMHZFPSRX-MRVPVSSYSA-N 0 0 187.239 0.939 10 0 ACAERN CCOCC[C@H]([NH3+])c1ncnn1C 308223930 573016162 /nfs/dbraw/zinc/01/61/62/573016162.db2.gz PSPYCEGDZINRNT-ZETCQYMHSA-N 0 0 184.243 0.242 10 0 ACAERN Cc1nc2cccc(N)c2c(=O)[nH]1 113589119 573016561 /nfs/dbraw/zinc/01/65/61/573016561.db2.gz QPDPRUJAFAJGRJ-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN Nc1nc(NCC2CCOCC2)n[nH]1 85420537 573016317 /nfs/dbraw/zinc/01/63/17/573016317.db2.gz KHIIEWPJOSWNER-UHFFFAOYSA-N 0 0 197.242 0.225 10 0 ACAERN C[C@@H](O)CCN1NC(C)(C)CC1=O 257924815 573016339 /nfs/dbraw/zinc/01/63/39/573016339.db2.gz RZEUIGNZNKBPAN-SSDOTTSWSA-N 0 0 186.255 0.273 10 0 ACAERN CC1(C)C[C@@H]1Nc1n[nH]c(N)n1 85420078 573016348 /nfs/dbraw/zinc/01/63/48/573016348.db2.gz BUMUDHJDRKAPPG-BYPYZUCNSA-N 0 0 167.216 0.597 10 0 ACAERN NN[C@@H]1CCc2cnccc21 104565785 573016353 /nfs/dbraw/zinc/01/63/53/573016353.db2.gz OKJADMFIIMARQQ-MRVPVSSYSA-N 0 0 149.197 0.532 10 0 ACAERN OCCOCCC(F)(F)F 113596918 573016354 /nfs/dbraw/zinc/01/63/54/573016354.db2.gz UVXDNMBZJXLAJD-UHFFFAOYSA-N 0 0 158.119 0.948 10 0 ACAERN Nc1nc(NCC[C@H]2CCCO2)n[nH]1 85420203 573016365 /nfs/dbraw/zinc/01/63/65/573016365.db2.gz RBWXALJRIPEEQL-ZCFIWIBFSA-N 0 0 197.242 0.368 10 0 ACAERN Cc1ccc(N)c(C)[n+]1[O-] 104570939 573016390 /nfs/dbraw/zinc/01/63/90/573016390.db2.gz IDCLYZOEIXFLIN-UHFFFAOYSA-N 0 0 138.170 0.519 10 0 ACAERN CCN(C[C@H](C)OC)C(=O)NOC 308222818 573016419 /nfs/dbraw/zinc/01/64/19/573016419.db2.gz LXOUNZCBTJJJRC-ZETCQYMHSA-N 0 0 190.243 0.614 10 0 ACAERN CC[C@H](O)C(=O)NCC[C@H](O)CC 308224854 573016437 /nfs/dbraw/zinc/01/64/37/573016437.db2.gz MOAHVLVPBYBXHS-SFYZADRCSA-N 0 0 189.255 0.035 10 0 ACAERN Nc1nc(NCCC2CC2)n[nH]1 85420673 573016447 /nfs/dbraw/zinc/01/64/47/573016447.db2.gz QEWDXNWJLBNSJC-UHFFFAOYSA-N 0 0 167.216 0.599 10 0 ACAERN CC(C)(C[NH+]1CC=CC1)OCCO 308223830 573016463 /nfs/dbraw/zinc/01/64/63/573016463.db2.gz PQAVXMOQQWMTGG-UHFFFAOYSA-N 0 0 185.267 0.646 10 0 ACAERN Nc1nc(N[C@H]2CC=CCC2)n[nH]1 85420820 573016465 /nfs/dbraw/zinc/01/64/65/573016465.db2.gz LAZMYHXPQUAKQC-LURJTMIESA-N 0 0 179.227 0.908 10 0 ACAERN CN(C[C@@H]1CCCO1)c1n[nH]c(N)n1 85420113 573016477 /nfs/dbraw/zinc/01/64/77/573016477.db2.gz SBIMBUOVRTVAMS-LURJTMIESA-N 0 0 197.242 0.002 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+][C@@H](c2ccno2)C1 82385994 573016479 /nfs/dbraw/zinc/01/64/79/573016479.db2.gz YFVVCFRUFSMKKC-NKWVEPMBSA-N 0 0 196.206 0.800 10 0 ACAERN C[C@H](O)CCCC(N)=O 104571530 573016486 /nfs/dbraw/zinc/01/64/86/573016486.db2.gz IJUVFAOHNIUYMC-YFKPBYRVSA-N 0 0 131.175 0.023 10 0 ACAERN NNc1cc(C(N)=O)ccc1Cl 104571227 573016565 /nfs/dbraw/zinc/01/65/65/573016565.db2.gz OHCKCNOYJAGNCC-UHFFFAOYSA-N 0 0 185.614 0.725 10 0 ACAERN C[C@@H]1C[C@@H]1CN(C)c1n[nH]c(N)n1 85420549 573016631 /nfs/dbraw/zinc/01/66/31/573016631.db2.gz DJIDCLHXJSZWPP-PHDIDXHHSA-N 0 0 181.243 0.479 10 0 ACAERN NC1=N[C@@H]2CCC[C@@H]2O1 104566546 573016544 /nfs/dbraw/zinc/01/65/44/573016544.db2.gz XXMWNMWHCRLLAM-UHNVWZDZSA-N 0 0 126.159 0.252 10 0 ACAERN C[C@H](O)Cc1cnc(CCO)o1 258225784 573016553 /nfs/dbraw/zinc/01/65/53/573016553.db2.gz VIISLTBXBVARJE-LURJTMIESA-N 0 0 171.196 0.133 10 0 ACAERN CC(C)=CC(=O)N[C@H]1CCC(=O)NC1 82382775 573016554 /nfs/dbraw/zinc/01/65/54/573016554.db2.gz SZNUZZZTUCVSDT-QMMMGPOBSA-N 0 0 196.250 0.347 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H](c2ccno2)C1 82385991 573016886 /nfs/dbraw/zinc/01/68/86/573016886.db2.gz YFVVCFRUFSMKKC-RQJHMYQMSA-N 0 0 196.206 0.800 10 0 ACAERN COC(=O)[C@@H]1COC[C@H](C2CCC2)N1 257924746 573016600 /nfs/dbraw/zinc/01/66/00/573016600.db2.gz YTLURSJZENXZKN-BDAKNGLRSA-N 0 0 199.250 0.317 10 0 ACAERN CNC(=O)Cc1ccc(NN)cc1 104571158 573016621 /nfs/dbraw/zinc/01/66/21/573016621.db2.gz NJZFLGLVTILGPJ-UHFFFAOYSA-N 0 0 179.223 0.261 10 0 ACAERN Nc1nc(NC2CCC2)n[nH]1 85420422 573016645 /nfs/dbraw/zinc/01/66/45/573016645.db2.gz JODPQVSZZRPEDH-UHFFFAOYSA-N 0 0 153.189 0.351 10 0 ACAERN CC[C@H]1OC(=O)C=C1N 104566493 573016665 /nfs/dbraw/zinc/01/66/65/573016665.db2.gz FOTOFVUOURYGNI-RXMQYKEDSA-N 0 0 127.143 0.164 10 0 ACAERN CC(C)[C@H](C)Nc1n[nH]c(N)n1 85420238 573016676 /nfs/dbraw/zinc/01/66/76/573016676.db2.gz LXNDFMCKSRCOPM-YFKPBYRVSA-N 0 0 169.232 0.843 10 0 ACAERN NN[C@H]1CCc2cnccc21 104565789 573016682 /nfs/dbraw/zinc/01/66/82/573016682.db2.gz OKJADMFIIMARQQ-QMMMGPOBSA-N 0 0 149.197 0.532 10 0 ACAERN CCCNC(=O)C[C@@H](C)C(=O)OC 308225087 573017297 /nfs/dbraw/zinc/01/72/97/573017297.db2.gz MRHSPODESWCJBL-SSDOTTSWSA-N 0 0 187.239 0.712 10 0 ACAERN Nc1nc(NC[C@H]2CCCOC2)n[nH]1 85420148 573016691 /nfs/dbraw/zinc/01/66/91/573016691.db2.gz OOEWBHOWSADMAC-ZCFIWIBFSA-N 0 0 197.242 0.225 10 0 ACAERN CC(=O)CCCCC(N)=O 104569624 573016705 /nfs/dbraw/zinc/01/67/05/573016705.db2.gz DMTOPWUCJPVQQU-UHFFFAOYSA-N 0 0 143.186 0.621 10 0 ACAERN COc1ccc(NN)c(C(N)=O)c1 104567696 573016718 /nfs/dbraw/zinc/01/67/18/573016718.db2.gz VUJSNNKJVRZTNB-UHFFFAOYSA-N 0 0 181.195 0.080 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+][C@H](c2ncco2)C1 82385989 573016767 /nfs/dbraw/zinc/01/67/67/573016767.db2.gz DZVQTOCQXNWGCQ-BQBZGAKWSA-N 0 0 196.206 0.800 10 0 ACAERN NN[C@@H]1CCn2ncc(Cl)c2C1 104565590 573016777 /nfs/dbraw/zinc/01/67/77/573016777.db2.gz BXGKIKCZEDQXPC-RXMQYKEDSA-N 0 0 186.646 0.315 10 0 ACAERN CCNc1cc2n[nH]c(=O)n2c(C)n1 85419757 573016816 /nfs/dbraw/zinc/01/68/16/573016816.db2.gz OWRKGNMCFODGKJ-UHFFFAOYSA-N 0 0 193.210 0.158 10 0 ACAERN COC(=O)[C@@H]1COC[C@@H](C2CCC2)N1 257924757 573016822 /nfs/dbraw/zinc/01/68/22/573016822.db2.gz YTLURSJZENXZKN-IUCAKERBSA-N 0 0 199.250 0.317 10 0 ACAERN NOCc1c(F)ccc2c1OCCO2 258224500 573016830 /nfs/dbraw/zinc/01/68/30/573016830.db2.gz VHNNEMKJMAWRHF-UHFFFAOYSA-N 0 0 199.181 0.987 10 0 ACAERN CCN(c1n[nH]c(N)n1)C1CC1 85420333 573016859 /nfs/dbraw/zinc/01/68/59/573016859.db2.gz IHJICZVBCYNIBX-UHFFFAOYSA-N 0 0 167.216 0.376 10 0 ACAERN C[C@@H]1CCC[C@@H]1Nc1n[nH]c(N)n1 85420499 573016883 /nfs/dbraw/zinc/01/68/83/573016883.db2.gz ATMLVZRLPWZJEX-RITPCOANSA-N 0 0 181.243 0.987 10 0 ACAERN CCCNC(=O)C[C@H](C)C(=O)OC 308225387 573016895 /nfs/dbraw/zinc/01/68/95/573016895.db2.gz MRHSPODESWCJBL-ZETCQYMHSA-N 0 0 187.239 0.712 10 0 ACAERN C[C@@H](Nc1[nH]cc[nH+]1)C(=O)[O-] 141702550 573016917 /nfs/dbraw/zinc/01/69/17/573016917.db2.gz YZSOPZXHDQUUJP-SCSAIBSYSA-N 0 0 155.157 0.295 10 0 ACAERN COC(=O)[C@H]1COC[C@H](C2CCC2)N1 257924761 573016937 /nfs/dbraw/zinc/01/69/37/573016937.db2.gz YTLURSJZENXZKN-RKDXNWHRSA-N 0 0 199.250 0.317 10 0 ACAERN O=c1[nH]n(C2CC2)c2c1CCOC2 257924695 573016955 /nfs/dbraw/zinc/01/69/55/573016955.db2.gz RYDZMNBOEZSQFQ-UHFFFAOYSA-N 0 0 180.207 0.996 10 0 ACAERN Nc1nc(NC2(CO)CCCC2)n[nH]1 85420770 573016957 /nfs/dbraw/zinc/01/69/57/573016957.db2.gz DSJSAMHWXOTNQX-UHFFFAOYSA-N 0 0 197.242 0.104 10 0 ACAERN CC[C@H](CO)N[C@@H]1C[C@H](C)OC1=O 308475688 573016960 /nfs/dbraw/zinc/01/69/60/573016960.db2.gz LWORLBJKQNFGIA-XLPZGREQSA-N 0 0 187.239 0.051 10 0 ACAERN Cc1nnc(=S)[nH]c1NN 104565922 573016967 /nfs/dbraw/zinc/01/69/67/573016967.db2.gz ZYJOBARMROKPKP-UHFFFAOYSA-N 0 0 157.202 0.128 10 0 ACAERN COC1(CNN)CCCC1 113655633 573016990 /nfs/dbraw/zinc/01/69/90/573016990.db2.gz ONGDVSSLQWMUOZ-UHFFFAOYSA-N 0 0 144.218 0.409 10 0 ACAERN CC1=C[C@H](O)C[C@@H]1O 238253924 573017030 /nfs/dbraw/zinc/01/70/30/573017030.db2.gz RSSYMIFMUFBEAL-WDSKDSINSA-N 0 0 114.144 0.058 10 0 ACAERN Cn1c(=O)[nH]c2cccc(NN)c21 104566717 573017036 /nfs/dbraw/zinc/01/70/36/573017036.db2.gz MFGVGVXAPMIPHH-UHFFFAOYSA-N 0 0 178.195 0.152 10 0 ACAERN CC1=C[C@H](O)CC[C@@H]1CO 238253859 573017061 /nfs/dbraw/zinc/01/70/61/573017061.db2.gz IZFNTGGYCAYQTG-HTQZYQBOSA-N 0 0 142.198 0.696 10 0 ACAERN C[C@@H]1CCC[C@H]1Nc1n[nH]c(N)n1 85420501 573017063 /nfs/dbraw/zinc/01/70/63/573017063.db2.gz ATMLVZRLPWZJEX-PHDIDXHHSA-N 0 0 181.243 0.987 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H](c2ccno2)C1 82385992 573017072 /nfs/dbraw/zinc/01/70/72/573017072.db2.gz YFVVCFRUFSMKKC-RNFRBKRXSA-N 0 0 196.206 0.800 10 0 ACAERN C/C=C/C=C/CC(N)=O 104571794 573017099 /nfs/dbraw/zinc/01/70/99/573017099.db2.gz FTZVWXKAUHBLOJ-MQQKCMAXSA-N 0 0 125.171 0.994 10 0 ACAERN O=Cc1cnnc(Br)n1 82391531 573017103 /nfs/dbraw/zinc/01/71/03/573017103.db2.gz RFENUWMXTUONOC-UHFFFAOYSA-N 0 0 187.984 0.447 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+][C@@H](c2ncco2)C1 82385990 573017118 /nfs/dbraw/zinc/01/71/18/573017118.db2.gz DZVQTOCQXNWGCQ-NKWVEPMBSA-N 0 0 196.206 0.800 10 0 ACAERN C[C@H](CCCO)Nc1ccn(C)n1 308223666 573017137 /nfs/dbraw/zinc/01/71/37/573017137.db2.gz DAUHAMUPDYGDEM-MRVPVSSYSA-N 0 0 183.255 0.993 10 0 ACAERN CC[C@H]1CCCN1c1n[nH]c(N)n1 85419861 573017157 /nfs/dbraw/zinc/01/71/57/573017157.db2.gz BLKZXFMNGVGJFC-LURJTMIESA-N 0 0 181.243 0.766 10 0 ACAERN CCC(N)=C(C)C(N)=O 104565350 573017161 /nfs/dbraw/zinc/01/71/61/573017161.db2.gz NOTHJSQMIRODFA-SNAWJCMRSA-N 0 0 128.175 0.114 10 0 ACAERN C/C=C(/Cl)C(N)=O 104568209 573017177 /nfs/dbraw/zinc/01/71/77/573017177.db2.gz IISYASWCXGQAKL-NSCUHMNNSA-N 0 0 119.551 0.614 10 0 ACAERN CC[C@@](C)(Cl)C(N)=O 104570793 573017204 /nfs/dbraw/zinc/01/72/04/573017204.db2.gz CCMYGKQOYXSVBT-RXMQYKEDSA-N 0 0 135.594 0.879 10 0 ACAERN Cc1csc(N)[n+]1[O-] 104567439 573017214 /nfs/dbraw/zinc/01/72/14/573017214.db2.gz HULNCYMYHKKWHW-UHFFFAOYSA-N 0 0 130.172 0.272 10 0 ACAERN C[S@](=O)c1ccccc1NN 104565607 573017224 /nfs/dbraw/zinc/01/72/24/573017224.db2.gz DVYWQPKGGCCWHA-LLVKDONJSA-N 0 0 170.237 0.710 10 0 ACAERN COC(=O)[C@H]1C[C@H](c2ccoc2)CN1 259595635 573017573 /nfs/dbraw/zinc/01/75/73/573017573.db2.gz CKRYYEHWRRGTAW-DTWKUNHWSA-N 0 0 195.218 0.898 10 0 ACAERN CO[C@H]1CCC[C@@H]1Nc1n[nH]c(N)n1 85419943 573017511 /nfs/dbraw/zinc/01/75/11/573017511.db2.gz JNUPKDNTZQBPBY-WDSKDSINSA-N 0 0 197.242 0.366 10 0 ACAERN CCN1CC2(CCC2)NC1=O 238253816 573017523 /nfs/dbraw/zinc/01/75/23/573017523.db2.gz IGFNRQZCELGSBE-UHFFFAOYSA-N 0 0 154.213 0.954 10 0 ACAERN CN(CC1CCC1)c1n[nH]c(N)n1 85420454 573017527 /nfs/dbraw/zinc/01/75/27/573017527.db2.gz GHSCKZVHYJVWMB-UHFFFAOYSA-N 0 0 181.243 0.623 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)C1CC1 85420371 573017536 /nfs/dbraw/zinc/01/75/36/573017536.db2.gz ZHRKGDQIHGUSLU-BYPYZUCNSA-N 0 0 167.216 0.597 10 0 ACAERN Cc1ccccc1NNC(=S)NN 104567567 573017537 /nfs/dbraw/zinc/01/75/37/573017537.db2.gz RNUVMKIEPRFXQM-UHFFFAOYSA-N 0 0 196.279 0.660 10 0 ACAERN COc1cncnc1N(C)[C@H](C)CO 308476029 573017556 /nfs/dbraw/zinc/01/75/56/573017556.db2.gz DTICUZJEEOUDPW-SSDOTTSWSA-N 0 0 197.238 0.302 10 0 ACAERN O=C1CC[C@H](NC(=O)CC2CC2)CN1 82382722 573017587 /nfs/dbraw/zinc/01/75/87/573017587.db2.gz NEZUALATBCAMDV-QMMMGPOBSA-N 0 0 196.250 0.181 10 0 ACAERN CC1(C)CN(c2n[nH]c(N)n2)CCO1 85419892 573017597 /nfs/dbraw/zinc/01/75/97/573017597.db2.gz MEPQWRMPGINZEO-UHFFFAOYSA-N 0 0 197.242 0.002 10 0 ACAERN CCc1nc(O)c[nH]1 113601751 573017603 /nfs/dbraw/zinc/01/76/03/573017603.db2.gz GYWBDJDNOBBXCS-UHFFFAOYSA-N 0 0 112.132 0.678 10 0 ACAERN O=Cc1cccn2c(CCO)nnc12 258225246 573017633 /nfs/dbraw/zinc/01/76/33/573017633.db2.gz LAVVFVJRCDHUFX-UHFFFAOYSA-N 0 0 191.190 0.077 10 0 ACAERN CCCc1nc2c(=O)[nH]c(C)nc2[nH]1 238254034 573017669 /nfs/dbraw/zinc/01/76/69/573017669.db2.gz RSZVIILLYPCDLM-UHFFFAOYSA-N 0 0 192.222 0.907 10 0 ACAERN CC[C@@H]1COCCN1c1n[nH]c(N)n1 85419893 573017684 /nfs/dbraw/zinc/01/76/84/573017684.db2.gz LAWHEYGIVOHURE-ZCFIWIBFSA-N 0 0 197.242 0.002 10 0 ACAERN C[C@H]1CN(C(=O)n2ccnc2)CCO1 82390157 573017687 /nfs/dbraw/zinc/01/76/87/573017687.db2.gz KEQSGZBISICAPO-QMMMGPOBSA-N 0 0 195.222 0.572 10 0 ACAERN CCC[C@@H](O)OC(C)=O 113648297 573017644 /nfs/dbraw/zinc/01/76/44/573017644.db2.gz BMNRJWUOBYYCRX-LURJTMIESA-N 0 0 132.159 0.668 10 0 ACAERN COC(=O)[C@@H](C)C(N)=S 104565312 573017650 /nfs/dbraw/zinc/01/76/50/573017650.db2.gz FQMZUJNPVMSWIM-VKHMYHEASA-N 0 0 147.199 0.082 10 0 ACAERN CC(C)[C@H]([C@H](N)CC(=O)[O-])[NH+](C)C 259312081 573017668 /nfs/dbraw/zinc/01/76/68/573017668.db2.gz 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/nfs/dbraw/zinc/01/79/41/573017941.db2.gz FCMYWWGICLETGZ-RNFRBKRXSA-N 0 0 186.255 0.465 10 0 ACAERN C/C=C(/C)[C@@H]([NH3+])C(=O)[O-] 104571671 573017952 /nfs/dbraw/zinc/01/79/52/573017952.db2.gz WLNGAYXEECPGBD-CLBPYYFESA-N 0 0 129.159 0.365 10 0 ACAERN Nc1nc(NCC[C@@H]2CCCO2)n[nH]1 85420204 573017954 /nfs/dbraw/zinc/01/79/54/573017954.db2.gz RBWXALJRIPEEQL-LURJTMIESA-N 0 0 197.242 0.368 10 0 ACAERN CCC1=NN(C(N)=O)CC1 104568743 573018017 /nfs/dbraw/zinc/01/80/17/573018017.db2.gz YUFJLMOGNXRYCJ-UHFFFAOYSA-N 0 0 141.174 0.537 10 0 ACAERN CS(=O)(=O)Cc1ccc(F)nc1 113627584 573018039 /nfs/dbraw/zinc/01/80/39/573018039.db2.gz ZXXMYKVCQKQXAZ-UHFFFAOYSA-N 0 0 189.211 0.765 10 0 ACAERN CC1=C[C@H](O)[C@@H](O)CC1 238254082 573018040 /nfs/dbraw/zinc/01/80/40/573018040.db2.gz XBJFJPIPUOYABO-BQBZGAKWSA-N 0 0 128.171 0.448 10 0 ACAERN C[C@@H](Nc1ccn(C)n1)C(=O)N(C)C 82390132 573018060 /nfs/dbraw/zinc/01/80/60/573018060.db2.gz KEJVEFXHTSKAOD-SSDOTTSWSA-N 0 0 196.254 0.309 10 0 ACAERN 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/nfs/dbraw/zinc/01/84/29/573018429.db2.gz DNXIGAURQUGFLI-RXMQYKEDSA-N 0 0 193.193 0.529 10 0 ACAERN CCN(CC)NC(=S)NC 238253641 573018431 /nfs/dbraw/zinc/01/84/31/573018431.db2.gz XXYOZHVCMBVOOL-UHFFFAOYSA-N 0 0 161.274 0.337 10 0 ACAERN Nc1cc(O)cc(N)c1O 104567021 573018439 /nfs/dbraw/zinc/01/84/39/573018439.db2.gz PFUWOPAGSMRZSD-UHFFFAOYSA-N 0 0 140.142 0.262 10 0 ACAERN Nc1noc(Cc2ccc(O)cc2)n1 257923924 573018463 /nfs/dbraw/zinc/01/84/63/573018463.db2.gz GMMCCUMENGUFSA-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN CC[C@@H](C)Nc1n[nH]c(N)n1 85420022 573018473 /nfs/dbraw/zinc/01/84/73/573018473.db2.gz QRYBSVBCRXVGQG-SCSAIBSYSA-N 0 0 155.205 0.597 10 0 ACAERN CC1(CCC(N)=O)N=N1 104571905 573018501 /nfs/dbraw/zinc/01/85/01/573018501.db2.gz GFWDWZPUHOBTDB-UHFFFAOYSA-N 0 0 127.147 0.434 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)[C@@H]1CCCO1 85420375 573018526 /nfs/dbraw/zinc/01/85/26/573018526.db2.gz SXQSZLVDNMORCH-WDSKDSINSA-N 0 0 197.242 0.366 10 0 ACAERN CC1=C[C@H](O)CC[C@H]1O 238253907 573018537 /nfs/dbraw/zinc/01/85/37/573018537.db2.gz XEDJURNSHAMGQW-RNFRBKRXSA-N 0 0 128.171 0.448 10 0 ACAERN CO[C@@H]1CCC[C@H]1Nc1n[nH]c(N)n1 85419944 573018560 /nfs/dbraw/zinc/01/85/60/573018560.db2.gz JNUPKDNTZQBPBY-PHDIDXHHSA-N 0 0 197.242 0.366 10 0 ACAERN Cc1cc(NN)sn1 104569998 573018566 /nfs/dbraw/zinc/01/85/66/573018566.db2.gz WIPLJBKAXYGBSR-UHFFFAOYSA-N 0 0 129.188 0.737 10 0 ACAERN CN(C[C@H]1CCCO1)c1n[nH]c(N)n1 85420114 573018571 /nfs/dbraw/zinc/01/85/71/573018571.db2.gz SBIMBUOVRTVAMS-ZCFIWIBFSA-N 0 0 197.242 0.002 10 0 ACAERN C[C@@H]1COC[C@@H]1C(=O)NC1CC(=O)C1 717042399 573018585 /nfs/dbraw/zinc/01/85/85/573018585.db2.gz UOLHGQXEQDSMIQ-MUWHJKNJSA-N 0 0 197.234 0.117 10 0 ACAERN COc1ncc(C)nc1N 104571007 573018613 /nfs/dbraw/zinc/01/86/13/573018613.db2.gz VCGSPGPVBLWIHB-UHFFFAOYSA-N 0 0 139.158 0.376 10 0 ACAERN CCCc1nc2ncnc(N)n2n1 238254168 573018616 /nfs/dbraw/zinc/01/86/16/573018616.db2.gz VVQSQOIMQLLIFV-UHFFFAOYSA-N 0 0 178.199 0.054 10 0 ACAERN CC(C)N(NC(=S)NN)C(C)C 104566635 573018632 /nfs/dbraw/zinc/01/86/32/573018632.db2.gz BYROSCGFRFSRPF-UHFFFAOYSA-N 0 0 190.316 0.358 10 0 ACAERN C[C@H]1CN(c2n[nH]c(N)n2)C[C@@H](C)O1 85420028 573018638 /nfs/dbraw/zinc/01/86/38/573018638.db2.gz UYRWPEKNCDGVOX-OLQVQODUSA-N 0 0 197.242 0.001 10 0 ACAERN CCOC(=O)[C@@H](N)c1cncc(C)n1 238253827 573018650 /nfs/dbraw/zinc/01/86/50/573018650.db2.gz JPBKQAXNONMXQE-QMMMGPOBSA-N 0 0 195.222 0.348 10 0 ACAERN COCCc1cc2ncc(N)cn2n1 259312200 573018654 /nfs/dbraw/zinc/01/86/54/573018654.db2.gz CBJALAZBZFAMQT-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN CCOC(=O)[C@H](N)CSO 238253961 573018665 /nfs/dbraw/zinc/01/86/65/573018665.db2.gz PWEBPPNJAKFCCH-SCSAIBSYSA-N 0 0 165.214 0.083 10 0 ACAERN CO[C@@H]1CCC[C@@H]1Nc1n[nH]c(N)n1 85419942 573019009 /nfs/dbraw/zinc/01/90/09/573019009.db2.gz JNUPKDNTZQBPBY-NTSWFWBYSA-N 0 0 197.242 0.366 10 0 ACAERN NNc1cccc2c1OCO2 104567784 573018735 /nfs/dbraw/zinc/01/87/35/573018735.db2.gz NIWDEBQFJFGZBZ-UHFFFAOYSA-N 0 0 152.153 0.701 10 0 ACAERN CCC(CC)Nc1n[nH]c(N)n1 85420027 573018743 /nfs/dbraw/zinc/01/87/43/573018743.db2.gz ITRFPKIIGUVPJJ-UHFFFAOYSA-N 0 0 169.232 0.987 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+][C@H](c2ccno2)C1 82385993 573018747 /nfs/dbraw/zinc/01/87/47/573018747.db2.gz YFVVCFRUFSMKKC-BQBZGAKWSA-N 0 0 196.206 0.800 10 0 ACAERN COC(=O)c1c2c(nn1C)NCCO2 259595723 573018751 /nfs/dbraw/zinc/01/87/51/573018751.db2.gz GIYLYKJJJFANLS-UHFFFAOYSA-N 0 0 197.194 0.011 10 0 ACAERN CCOC(=O)[C@@H](O)C(C)(C)Cl 238257165 573018783 /nfs/dbraw/zinc/01/87/83/573018783.db2.gz QTKOVVUPMMLMFO-RXMQYKEDSA-N 0 0 180.631 0.928 10 0 ACAERN C[C@@H](Nc1n[nH]c(N)n1)[C@@H]1CCCO1 85420376 573018832 /nfs/dbraw/zinc/01/88/32/573018832.db2.gz SXQSZLVDNMORCH-RITPCOANSA-N 0 0 197.242 0.366 10 0 ACAERN C[C@H](OCCO)C(F)(F)F 85422396 573019020 /nfs/dbraw/zinc/01/90/20/573019020.db2.gz LKCQUAHCACMCPJ-BYPYZUCNSA-N 0 0 158.119 0.946 10 0 ACAERN CCO[C@@H](C)c1[nH]c(=O)[nH]c(=O)c1C 238253866 573018842 /nfs/dbraw/zinc/01/88/42/573018842.db2.gz 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/nfs/dbraw/zinc/01/89/87/573018987.db2.gz SVMXFKMLKYEFNC-SSDOTTSWSA-N 0 0 149.197 0.532 10 0 ACAERN O=C1CC[C@@H](NC(=O)CC2CC2)CN1 82382721 573018926 /nfs/dbraw/zinc/01/89/26/573018926.db2.gz NEZUALATBCAMDV-MRVPVSSYSA-N 0 0 196.250 0.181 10 0 ACAERN C[C@H]1CCC[C@@H]1Nc1n[nH]c(N)n1 85420500 573018937 /nfs/dbraw/zinc/01/89/37/573018937.db2.gz ATMLVZRLPWZJEX-WDSKDSINSA-N 0 0 181.243 0.987 10 0 ACAERN CCSC(=S)C(N)=O 104569653 573019024 /nfs/dbraw/zinc/01/90/24/573019024.db2.gz ZOHXXUUZAKUTDE-UHFFFAOYSA-N 0 0 149.240 0.552 10 0 ACAERN COC(=O)[C@H](NC(C)=O)c1ccc[nH]1 259311320 573018973 /nfs/dbraw/zinc/01/89/73/573018973.db2.gz NWVUKIVVEGYLQL-MRVPVSSYSA-N 0 0 196.206 0.365 10 0 ACAERN Nc1nc(NCc2nccs2)n[nH]1 85420134 573019410 /nfs/dbraw/zinc/01/94/10/573019410.db2.gz AYPHIIOKFNORQV-UHFFFAOYSA-N 0 0 196.239 0.456 10 0 ACAERN C/C=C/CCC(N)=O 104567411 573019215 /nfs/dbraw/zinc/01/92/15/573019215.db2.gz UKYLTPHSUBKYSC-NSCUHMNNSA-N 0 0 113.160 0.828 10 0 ACAERN Nc1nc(NCC2CCC2)n[nH]1 85420347 573019234 /nfs/dbraw/zinc/01/92/34/573019234.db2.gz HKLJGIJXRZIFHT-UHFFFAOYSA-N 0 0 167.216 0.599 10 0 ACAERN C[C@H](O)OCC(F)(F)F 113597912 573019235 /nfs/dbraw/zinc/01/92/35/573019235.db2.gz XXZGTQWSPXACIV-GSVOUGTGSA-N 0 0 144.092 0.904 10 0 ACAERN Nc1nc(NCC2(O)CCCC2)n[nH]1 85420804 573019268 /nfs/dbraw/zinc/01/92/68/573019268.db2.gz OPFNMRQDFRRTJO-UHFFFAOYSA-N 0 0 197.242 0.104 10 0 ACAERN O=C1C[C@@H](C(=O)c2ccccc2)N1 141726258 573019272 /nfs/dbraw/zinc/01/92/72/573019272.db2.gz PMQNUSAONGKOID-QMMMGPOBSA-N 0 0 175.187 0.758 10 0 ACAERN Nc1nc(NCC(F)(F)F)n[nH]1 85419925 573019323 /nfs/dbraw/zinc/01/93/23/573019323.db2.gz ICKSMHKMDFZEFC-UHFFFAOYSA-N 0 0 181.121 0.361 10 0 ACAERN CN(C)c1nc(C=O)cn1C 141725601 573019325 /nfs/dbraw/zinc/01/93/25/573019325.db2.gz JNOUIMQUWYCRJT-UHFFFAOYSA-N 0 0 153.185 0.299 10 0 ACAERN CC[C@H]1COCCN1c1n[nH]c(N)n1 85419894 573019347 /nfs/dbraw/zinc/01/93/47/573019347.db2.gz LAWHEYGIVOHURE-LURJTMIESA-N 0 0 197.242 0.002 10 0 ACAERN CCONCCCCCO 82382996 573019390 /nfs/dbraw/zinc/01/93/90/573019390.db2.gz WPQGHVNVGBUXRV-UHFFFAOYSA-N 0 0 147.218 0.690 10 0 ACAERN CCC[C@H](O)OC(C)=O 113648299 573019394 /nfs/dbraw/zinc/01/93/94/573019394.db2.gz BMNRJWUOBYYCRX-ZCFIWIBFSA-N 0 0 132.159 0.668 10 0 ACAERN Nc1nc(NCC2CC2)n[nH]1 85420038 573019866 /nfs/dbraw/zinc/01/98/66/573019866.db2.gz HIMLNQXZEXCQFN-UHFFFAOYSA-N 0 0 153.189 0.209 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)c1n[nH]c(N)n1 85420550 573019430 /nfs/dbraw/zinc/01/94/30/573019430.db2.gz DJIDCLHXJSZWPP-NTSWFWBYSA-N 0 0 181.243 0.479 10 0 ACAERN CC[C@](C)(Cl)C(N)=O 104570788 573019443 /nfs/dbraw/zinc/01/94/43/573019443.db2.gz CCMYGKQOYXSVBT-YFKPBYRVSA-N 0 0 135.594 0.879 10 0 ACAERN CC(=O)N[C@H](C)n1ccnc1C 141725412 573019447 /nfs/dbraw/zinc/01/94/47/573019447.db2.gz DLOAKBWGBMGIAV-ZETCQYMHSA-N 0 0 167.212 0.846 10 0 ACAERN C[C@@H](O)[C@@H]1Cc2ccccc2N1N 141711220 573019480 /nfs/dbraw/zinc/01/94/80/573019480.db2.gz OBRFAZDWHSFHTO-XCBNKYQSSA-N 0 0 178.235 0.672 10 0 ACAERN Cc1ccc(CNc2n[nH]c(N)n2)o1 85420433 573019547 /nfs/dbraw/zinc/01/95/47/573019547.db2.gz MJNMZSXROMRLJB-UHFFFAOYSA-N 0 0 193.210 0.900 10 0 ACAERN CCC(=O)NCCC(=O)N(C)CC 308227187 573019549 /nfs/dbraw/zinc/01/95/49/573019549.db2.gz NIJDSBOHBICQHE-UHFFFAOYSA-N 0 0 186.255 0.381 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N[C@@H]1CC(C)C 259595644 573019550 /nfs/dbraw/zinc/01/95/50/573019550.db2.gz GHAVBJQTWMLJGL-HTQZYQBOSA-N 0 0 199.250 0.710 10 0 ACAERN CCOC(=O)c1ncc2cccn2n1 259595591 573019555 /nfs/dbraw/zinc/01/95/55/573019555.db2.gz CJYFDXDBHGFRJR-UHFFFAOYSA-N 0 0 191.190 0.906 10 0 ACAERN C[C@@H]1CN(C(=O)n2ccnc2)CCO1 82390156 573019557 /nfs/dbraw/zinc/01/95/57/573019557.db2.gz KEQSGZBISICAPO-MRVPVSSYSA-N 0 0 195.222 0.572 10 0 ACAERN CC[C@@H](/C=C/C(=O)[O-])[NH2+]C 259596338 573019905 /nfs/dbraw/zinc/01/99/05/573019905.db2.gz XXYPACDGSXQSQR-OVCGOVNKSA-N 0 0 143.186 0.625 10 0 ACAERN COC(=O)[C@@H](C)c1cc(=O)[nH]c(=O)[nH]1 259595578 573019607 /nfs/dbraw/zinc/01/96/07/573019607.db2.gz GGKHCPUBDXSOLM-BYPYZUCNSA-N 0 0 198.178 0.164 10 0 ACAERN COC(=O)[C@H](C)C(N)=S 104565316 573019608 /nfs/dbraw/zinc/01/96/08/573019608.db2.gz FQMZUJNPVMSWIM-GSVOUGTGSA-N 0 0 147.199 0.082 10 0 ACAERN C[C@H](OCC(N)=O)C(F)(F)F 85422322 573019609 /nfs/dbraw/zinc/01/96/09/573019609.db2.gz BSSUBWKUPIHVKA-VKHMYHEASA-N 0 0 171.118 0.439 10 0 ACAERN CC[C@@H]1CCCN1c1n[nH]c(N)n1 85419860 573019616 /nfs/dbraw/zinc/01/96/16/573019616.db2.gz BLKZXFMNGVGJFC-ZCFIWIBFSA-N 0 0 181.243 0.766 10 0 ACAERN NC(=O)N1C=CCC1 104570699 573019655 /nfs/dbraw/zinc/01/96/55/573019655.db2.gz FWPHQUJGZVELBK-UHFFFAOYSA-N 0 0 112.132 0.285 10 0 ACAERN CC(C)[C@@H](C)N(C)c1n[nH]c(N)n1 85420397 573019672 /nfs/dbraw/zinc/01/96/72/573019672.db2.gz XLZZGJGZGJQUQB-ZCFIWIBFSA-N 0 0 183.259 0.868 10 0 ACAERN Cc1ccc(N)c(C(=S)NN)c1 104567729 573019968 /nfs/dbraw/zinc/01/99/68/573019968.db2.gz JNYQFLDUIXQHQC-UHFFFAOYSA-N 0 0 181.264 0.716 10 0 ACAERN CC1=C[C@H](O)CC[C@H]1CO 238253892 573019690 /nfs/dbraw/zinc/01/96/90/573019690.db2.gz IZFNTGGYCAYQTG-JGVFFNPUSA-N 0 0 142.198 0.696 10 0 ACAERN CC[NH2+]C(C)(C)C(=O)[N-]OC 82382964 573019697 /nfs/dbraw/zinc/01/96/97/573019697.db2.gz UDYUESSWNZRJOC-UHFFFAOYSA-N 0 0 160.217 0.052 10 0 ACAERN CCC[C@@H](C)Nc1n[nH]c(N)n1 85419875 573019701 /nfs/dbraw/zinc/01/97/01/573019701.db2.gz HJBKGNBOMVEAOQ-RXMQYKEDSA-N 0 0 169.232 0.987 10 0 ACAERN CCCCN(C)NC(=S)NC 238254163 573019714 /nfs/dbraw/zinc/01/97/14/573019714.db2.gz VRVJSRPNROOQEW-UHFFFAOYSA-N 0 0 175.301 0.727 10 0 ACAERN CCN(O)c1nc2ncnc(N)c2[nH]1 238253824 573019722 /nfs/dbraw/zinc/01/97/22/573019722.db2.gz FTHZFVJLDLCGRV-UHFFFAOYSA-N 0 0 194.198 0.151 10 0 ACAERN OCCC[C@@H](O)[C@@H](O)c1ccccc1 308483435 573019757 /nfs/dbraw/zinc/01/97/57/573019757.db2.gz ZHXXLBLRMNDDDN-MNOVXSKESA-N 0 0 196.246 0.853 10 0 ACAERN CCC/C=C/CNC(=S)NN 104568801 573019855 /nfs/dbraw/zinc/01/98/55/573019855.db2.gz FRXZVUIYVJUGQU-SNAWJCMRSA-N 0 0 173.285 0.681 10 0 ACAERN Nc1nc(NC[C@@H]2CCCCO2)n[nH]1 85419973 573019768 /nfs/dbraw/zinc/01/97/68/573019768.db2.gz QGRRXNWTKYYAGB-LURJTMIESA-N 0 0 197.242 0.368 10 0 ACAERN CCCC(=O)N[C@H]1CCC(=O)NC1 82382765 573019776 /nfs/dbraw/zinc/01/97/76/573019776.db2.gz JPLFIZOLRXWWJV-ZETCQYMHSA-N 0 0 184.239 0.181 10 0 ACAERN CC1=C[C@H](CO)OC1 238253450 573019778 /nfs/dbraw/zinc/01/97/78/573019778.db2.gz MQWKILQTAOEWEO-ZCFIWIBFSA-N 0 0 114.144 0.324 10 0 ACAERN Nc1nc(NCC2CCCC2)n[nH]1 85420352 573019798 /nfs/dbraw/zinc/01/97/98/573019798.db2.gz AKEHTAISABMUCB-UHFFFAOYSA-N 0 0 181.243 0.989 10 0 ACAERN CN1C(=O)CNc2c(CO)cccc21 259310998 573019814 /nfs/dbraw/zinc/01/98/14/573019814.db2.gz RHVGSGIHOBJWOA-UHFFFAOYSA-N 0 0 192.218 0.567 10 0 ACAERN CN(CC(F)(F)F)c1n[nH]c(N)n1 85419910 573019834 /nfs/dbraw/zinc/01/98/34/573019834.db2.gz KAMOQYQLBQXSMF-UHFFFAOYSA-N 0 0 195.148 0.385 10 0 ACAERN CCC/C=C/C(=O)OCCC(N)=O 308225964 573019840 /nfs/dbraw/zinc/01/98/40/573019840.db2.gz MYOWJHIDKBQGGC-SNAWJCMRSA-N 0 0 185.223 0.761 10 0 ACAERN NN[C@H]1CCc2cccnc21 104566847 573020009 /nfs/dbraw/zinc/02/00/09/573020009.db2.gz SVMXFKMLKYEFNC-ZETCQYMHSA-N 0 0 149.197 0.532 10 0 ACAERN CCOC(=O)OCCO 113626324 573019940 /nfs/dbraw/zinc/01/99/40/573019940.db2.gz UOQTVEMFXWKBBS-UHFFFAOYSA-N 0 0 134.131 0.152 10 0 ACAERN NNc1nc(=O)[nH]c2ccsc12 104568873 573019944 /nfs/dbraw/zinc/01/99/44/573019944.db2.gz NBBRHFVEMWEXIP-UHFFFAOYSA-N 0 0 182.208 0.270 10 0 ACAERN NNc1ccc(F)c(F)n1 104571245 573019961 /nfs/dbraw/zinc/01/99/61/573019961.db2.gz NGZYTMUAMQCRFD-UHFFFAOYSA-N 0 0 145.112 0.645 10 0 ACAERN CCNC(=O)[C@H](C)Nc1ccn(C)n1 82390136 573019982 /nfs/dbraw/zinc/01/99/82/573019982.db2.gz HHJZDODQEOOYOX-ZETCQYMHSA-N 0 0 196.254 0.357 10 0 ACAERN COc1nnc(N)cc1C 104571922 573019984 /nfs/dbraw/zinc/01/99/84/573019984.db2.gz NQUCKFUKJMLHLU-UHFFFAOYSA-N 0 0 139.158 0.376 10 0 ACAERN C[C@H]1C[C@@H]1Nc1n[nH]c(N)n1 85420424 573020051 /nfs/dbraw/zinc/02/00/51/573020051.db2.gz AXGVCRRBKHRUHK-IMJSIDKUSA-N 0 0 153.189 0.207 10 0 ACAERN CC(C)[C@@H]([C@H](N)CC(=O)[O-])[NH+](C)C 259312069 573020053 /nfs/dbraw/zinc/02/00/53/573020053.db2.gz DJGCVMQXBIDDPE-APPZFPTMSA-N 0 0 188.271 0.375 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1n[nH]c(N)n1 85420423 573020066 /nfs/dbraw/zinc/02/00/66/573020066.db2.gz AXGVCRRBKHRUHK-DMTCNVIQSA-N 0 0 153.189 0.207 10 0 ACAERN CC[C@@H]1CN(c2n[nH]c(N)n2)CCO1 85420393 573020095 /nfs/dbraw/zinc/02/00/95/573020095.db2.gz VQGZSMYOLNEWSH-ZCFIWIBFSA-N 0 0 197.242 0.002 10 0 ACAERN CC(C)(C)C(=O)C(N)=S 104569610 573020101 /nfs/dbraw/zinc/02/01/01/573020101.db2.gz RHDCSUIVJBMHCT-UHFFFAOYSA-N 0 0 145.227 0.888 10 0 ACAERN CO[C@H](C)CN(C)C(=O)[C@@H]1CCO1 308483740 573020103 /nfs/dbraw/zinc/02/01/03/573020103.db2.gz OFGMCZILVHHMTD-SFYZADRCSA-N 0 0 187.239 0.269 10 0 ACAERN CN(CC(C)(C)C)c1n[nH]c(N)n1 85420242 573020112 /nfs/dbraw/zinc/02/01/12/573020112.db2.gz ZJLGHMRMHKRETA-UHFFFAOYSA-N 0 0 183.259 0.869 10 0 ACAERN C[C@H](O)[C@@H](O)C[C@@H](O)c1ccccc1 308484498 573020113 /nfs/dbraw/zinc/02/01/13/573020113.db2.gz LECKURJARXGJGW-INTQDDNPSA-N 0 0 196.246 0.852 10 0 ACAERN CC(C)[NH2+]Cc1coc(C(=O)[O-])n1 258226333 573020137 /nfs/dbraw/zinc/02/01/37/573020137.db2.gz POQLTTXARBKSBE-UHFFFAOYSA-N 0 0 184.195 0.871 10 0 ACAERN C[C@H]1CCN(c2n[nH]c(N)n2)C1 85419962 573020146 /nfs/dbraw/zinc/02/01/46/573020146.db2.gz XXWWFWOTMFNBQE-YFKPBYRVSA-N 0 0 167.216 0.233 10 0 ACAERN Nc1nc(N2CCCSCC2)n[nH]1 85420296 573020215 /nfs/dbraw/zinc/02/02/15/573020215.db2.gz WIMLCVJRFIFXHV-UHFFFAOYSA-N 0 0 199.283 0.330 10 0 ACAERN COC(=O)c1nc(N(C)C)oc1C 259595999 573020217 /nfs/dbraw/zinc/02/02/17/573020217.db2.gz COILGDCKKQWURY-UHFFFAOYSA-N 0 0 184.195 0.836 10 0 ACAERN C[C@@H](Nc1n[nH]c(N)n1)[C@H]1CCCO1 85420378 573020202 /nfs/dbraw/zinc/02/02/02/573020202.db2.gz SXQSZLVDNMORCH-PHDIDXHHSA-N 0 0 197.242 0.366 10 0 ACAERN C[C@@H](O)OCC(F)(F)F 113597909 573020284 /nfs/dbraw/zinc/02/02/84/573020284.db2.gz XXZGTQWSPXACIV-VKHMYHEASA-N 0 0 144.092 0.904 10 0 ACAERN C[C@H]1CSCCN1c1n[nH]c(N)n1 85420575 573020290 /nfs/dbraw/zinc/02/02/90/573020290.db2.gz YZQHURNMTWIFQV-YFKPBYRVSA-N 0 0 199.283 0.329 10 0 ACAERN CCCc1nc2c(cnn2C)c(=O)[nH]1 238254016 573020299 /nfs/dbraw/zinc/02/02/99/573020299.db2.gz GRBLGSBNBGZUMJ-UHFFFAOYSA-N 0 0 192.222 0.609 10 0 ACAERN COC(=O)[C@@H](NN)C(C)(C)C 104565490 573020301 /nfs/dbraw/zinc/02/03/01/573020301.db2.gz GTYTVQPCSXAMFA-RXMQYKEDSA-N 0 0 160.217 0.037 10 0 ACAERN Cc1ccc2nc(NN)[nH]c(=O)c2c1 104570288 573020308 /nfs/dbraw/zinc/02/03/08/573020308.db2.gz OEFIUGTUBQYRJZ-UHFFFAOYSA-N 0 0 190.206 0.517 10 0 ACAERN N=NC(N)N[C@@H]1CCc2ccccc21 104568812 573020341 /nfs/dbraw/zinc/02/03/41/573020341.db2.gz CNCNNVUBWNVIPE-SECBINFHSA-N 0 0 190.250 0.662 10 0 ACAERN Cn1ncc2c(N)cccc2c1=O 113595811 573020344 /nfs/dbraw/zinc/02/03/44/573020344.db2.gz WJDIKSPSEFZBFL-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN CCOC(=O)[C@@H](O)C(C)(C)F 238257178 573020351 /nfs/dbraw/zinc/02/03/51/573020351.db2.gz TXBNWQVBKMGKOK-RXMQYKEDSA-N 0 0 164.176 0.659 10 0 ACAERN N=C1NC(=N)c2ncccc21 104570683 573020357 /nfs/dbraw/zinc/02/03/57/573020357.db2.gz MRUKWJCMBWCDRD-UHFFFAOYSA-N 0 0 146.153 0.126 10 0 ACAERN CC(=O)c1noc(C)c1N 104567561 573020370 /nfs/dbraw/zinc/02/03/70/573020370.db2.gz OQYAWMRZCHTRON-UHFFFAOYSA-N 0 0 140.142 0.768 10 0 ACAERN Cn1nc(C(C)(C)C)cc1C(=O)CO 113638824 573020387 /nfs/dbraw/zinc/02/03/87/573020387.db2.gz VKORBVMQDYNBTG-UHFFFAOYSA-N 0 0 196.250 0.893 10 0 ACAERN CC(C)Nc1cc2n[nH]c(=O)n2cn1 85419454 573020662 /nfs/dbraw/zinc/02/06/62/573020662.db2.gz QUUQFIZRPXYJLD-UHFFFAOYSA-N 0 0 193.210 0.238 10 0 ACAERN CC1(C)C[C@H]1Nc1n[nH]c(N)n1 85420079 573020397 /nfs/dbraw/zinc/02/03/97/573020397.db2.gz BUMUDHJDRKAPPG-SCSAIBSYSA-N 0 0 167.216 0.597 10 0 ACAERN C[C@H](O)C[C@H](C)CCO 113623075 573020401 /nfs/dbraw/zinc/02/04/01/573020401.db2.gz SKIKWYMNQLOTQO-RQJHMYQMSA-N 0 0 132.203 0.776 10 0 ACAERN CCO[C@@H](C)C1=C(C)C(=O)NC1=O 238253896 573020404 /nfs/dbraw/zinc/02/04/04/573020404.db2.gz WXMZSASTPVZSNZ-LURJTMIESA-N 0 0 183.207 0.384 10 0 ACAERN COc1ccc(N)c(C(N)=O)c1OC 113635720 573020409 /nfs/dbraw/zinc/02/04/09/573020409.db2.gz ZIBKWGLGCZKLHZ-UHFFFAOYSA-N 0 0 196.206 0.385 10 0 ACAERN CCOC(=O)c1ncsc1NN 104569991 573020421 /nfs/dbraw/zinc/02/04/21/573020421.db2.gz AXSGVHASKVIRCZ-UHFFFAOYSA-N 0 0 187.224 0.605 10 0 ACAERN CC(C)[C@H](C)N(C)c1n[nH]c(N)n1 85420398 573020422 /nfs/dbraw/zinc/02/04/22/573020422.db2.gz XLZZGJGZGJQUQB-LURJTMIESA-N 0 0 183.259 0.868 10 0 ACAERN CCCCNc1n[nH]c(N)n1 85419882 573020436 /nfs/dbraw/zinc/02/04/36/573020436.db2.gz YIKRUEMBDJYHGO-UHFFFAOYSA-N 0 0 155.205 0.599 10 0 ACAERN CC1(CC(=O)CCO)OCCO1 238253510 573020448 /nfs/dbraw/zinc/02/04/48/573020448.db2.gz DOTCTTJWCRHXJS-UHFFFAOYSA-N 0 0 174.196 0.091 10 0 ACAERN CC(C)(C)CNc1n[nH]c(N)n1 85419965 573020468 /nfs/dbraw/zinc/02/04/68/573020468.db2.gz FDCNHPPAMWWXPE-UHFFFAOYSA-N 0 0 169.232 0.845 10 0 ACAERN CCOC(=O)c1cc(C)[nH]c(=O)c1N 238253999 573020502 /nfs/dbraw/zinc/02/05/02/573020502.db2.gz ZXGPTURVBYONHX-UHFFFAOYSA-N 0 0 196.206 0.442 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](c2ccoc2)CN1 259595633 573020524 /nfs/dbraw/zinc/02/05/24/573020524.db2.gz CKRYYEHWRRGTAW-BDAKNGLRSA-N 0 0 195.218 0.898 10 0 ACAERN COc1cc(C)c(CO)c(CO)c1 141718258 573020527 /nfs/dbraw/zinc/02/05/27/573020527.db2.gz LCLWIXOPWLCZGW-UHFFFAOYSA-N 0 0 182.219 0.988 10 0 ACAERN CC[C@H](C)N(C)c1n[nH]c(N)n1 85420328 573020528 /nfs/dbraw/zinc/02/05/28/573020528.db2.gz WJOQBFLFADDYCZ-YFKPBYRVSA-N 0 0 169.232 0.622 10 0 ACAERN C[C@@H]1CN(c2n[nH]c(N)n2)C[C@@H](C)O1 85420030 573020537 /nfs/dbraw/zinc/02/05/37/573020537.db2.gz UYRWPEKNCDGVOX-PHDIDXHHSA-N 0 0 197.242 0.001 10 0 ACAERN Cc1nc(C=O)ccc1N 104569782 573020547 /nfs/dbraw/zinc/02/05/47/573020547.db2.gz RPSAWTPEJZHVMI-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN COC(C)(C)C(=O)O[C@@H]1CCOC1 308483638 573020550 /nfs/dbraw/zinc/02/05/50/573020550.db2.gz ODTIMWZIGLZMMJ-SSDOTTSWSA-N 0 0 188.223 0.744 10 0 ACAERN Nc1nc(NC[C@@H]2CCCOC2)n[nH]1 85420149 573020557 /nfs/dbraw/zinc/02/05/57/573020557.db2.gz OOEWBHOWSADMAC-LURJTMIESA-N 0 0 197.242 0.225 10 0 ACAERN CC1(C)ON1C(N)=O 104567442 573020561 /nfs/dbraw/zinc/02/05/61/573020561.db2.gz XYMYDGPTEHRWDL-UHFFFAOYSA-N 0 0 116.120 0.048 10 0 ACAERN COC(=O)N1CCc2oc(N)nc2C1 259311013 573020575 /nfs/dbraw/zinc/02/05/75/573020575.db2.gz WUMQVBNKSKHROS-UHFFFAOYSA-N 0 0 197.194 0.381 10 0 ACAERN CC(C)CNc1n[nH]c(N)n1 85420025 573020584 /nfs/dbraw/zinc/02/05/84/573020584.db2.gz RUNCXKVNYAEWRT-UHFFFAOYSA-N 0 0 155.205 0.455 10 0 ACAERN N=NC(N)N[C@H]1CCc2ccccc21 104568807 573020585 /nfs/dbraw/zinc/02/05/85/573020585.db2.gz CNCNNVUBWNVIPE-VIFPVBQESA-N 0 0 190.250 0.662 10 0 ACAERN COC(=O)[C@@H]1C[C@H](c2ccoc2)CN1 259595640 573020592 /nfs/dbraw/zinc/02/05/92/573020592.db2.gz CKRYYEHWRRGTAW-IUCAKERBSA-N 0 0 195.218 0.898 10 0 ACAERN COCC(=O)OCC1=COCCO1 308484394 573020603 /nfs/dbraw/zinc/02/06/03/573020603.db2.gz ONKCQGYCOSEMCJ-UHFFFAOYSA-N 0 0 188.179 0.064 10 0 ACAERN Nc1nc(N[C@H]2CCCC[C@H]2O)n[nH]1 85420421 573020621 /nfs/dbraw/zinc/02/06/21/573020621.db2.gz LZTOTSZXPPCZMB-NTSWFWBYSA-N 0 0 197.242 0.102 10 0 ACAERN CN(c1n[nH]c(N)n1)[C@@H]1CCSC1 85420348 573020631 /nfs/dbraw/zinc/02/06/31/573020631.db2.gz GPZNSQRFVLFCGD-RXMQYKEDSA-N 0 0 199.283 0.329 10 0 ACAERN CCC(C(=O)OC)=C(C)N 104566421 573020667 /nfs/dbraw/zinc/02/06/67/573020667.db2.gz KWZABWOTTQCERW-AATRIKPKSA-N 0 0 143.186 0.802 10 0 ACAERN CC1(C)CCCN1c1n[nH]c(N)n1 85420490 573020683 /nfs/dbraw/zinc/02/06/83/573020683.db2.gz HSNUXSWSJZBMCY-UHFFFAOYSA-N 0 0 181.243 0.766 10 0 ACAERN CC[C@H]1CN(c2n[nH]c(N)n2)CCO1 85420394 573020693 /nfs/dbraw/zinc/02/06/93/573020693.db2.gz VQGZSMYOLNEWSH-LURJTMIESA-N 0 0 197.242 0.002 10 0 ACAERN COC(=O)C(=O)c1ccc(N)cc1 141711796 573020704 /nfs/dbraw/zinc/02/07/04/573020704.db2.gz NAHHESPRHNGMCQ-UHFFFAOYSA-N 0 0 179.175 0.625 10 0 ACAERN CC[C@@H]1OC(=O)C=C1N 104566496 573020705 /nfs/dbraw/zinc/02/07/05/573020705.db2.gz FOTOFVUOURYGNI-YFKPBYRVSA-N 0 0 127.143 0.164 10 0 ACAERN CN(C)Cc1cc(N)sn1 257924274 573020707 /nfs/dbraw/zinc/02/07/07/573020707.db2.gz OCFKMLYKEOKWCY-UHFFFAOYSA-N 0 0 157.242 0.787 10 0 ACAERN C[C@@H]1CCCCN1c1n[nH]c(N)n1 85420020 573020711 /nfs/dbraw/zinc/02/07/11/573020711.db2.gz YPEMFKXSUMIWIQ-ZCFIWIBFSA-N 0 0 181.243 0.766 10 0 ACAERN CC(=O)CSC(N)=S 104569346 573020714 /nfs/dbraw/zinc/02/07/14/573020714.db2.gz LBXJTTGKJXIGIS-UHFFFAOYSA-N 0 0 149.240 0.552 10 0 ACAERN C[C@@H](OCCO)C(F)(F)F 85422397 573020718 /nfs/dbraw/zinc/02/07/18/573020718.db2.gz LKCQUAHCACMCPJ-SCSAIBSYSA-N 0 0 158.119 0.946 10 0 ACAERN CO[C@@H](C)CN(C)C(=O)[C@H]1CCO1 308483739 573020725 /nfs/dbraw/zinc/02/07/25/573020725.db2.gz OFGMCZILVHHMTD-JGVFFNPUSA-N 0 0 187.239 0.269 10 0 ACAERN C[C@@H](CC1CC1)Nc1n[nH]c(N)n1 85420566 573020736 /nfs/dbraw/zinc/02/07/36/573020736.db2.gz SCPKQZRYBPAPBY-YFKPBYRVSA-N 0 0 181.243 0.987 10 0 ACAERN C[C@@H](O)[C@H]1Cc2ccccc2N1N 141712722 573020975 /nfs/dbraw/zinc/02/09/75/573020975.db2.gz OBRFAZDWHSFHTO-GMSGAONNSA-N 0 0 178.235 0.672 10 0 ACAERN CN(c1n[nH]c(N)n1)[C@H]1CCSC1 85420349 573020991 /nfs/dbraw/zinc/02/09/91/573020991.db2.gz GPZNSQRFVLFCGD-YFKPBYRVSA-N 0 0 199.283 0.329 10 0 ACAERN C[NH+](C)[C@H](C(=O)[O-])[C@@H]1CCCOC1 82391780 573020993 /nfs/dbraw/zinc/02/09/93/573020993.db2.gz PWFRMJJRCBWTLI-SFYZADRCSA-N 0 0 187.239 0.428 10 0 ACAERN COC(=O)CC[C@@H](O)c1ncc(C)o1 259595587 573021255 /nfs/dbraw/zinc/02/12/55/573021255.db2.gz GGMGYIWKTUYRED-SSDOTTSWSA-N 0 0 199.206 0.970 10 0 ACAERN CC(=O)OC[C@@H]1OCC[C@H]1C 141720056 573021012 /nfs/dbraw/zinc/02/10/12/573021012.db2.gz NPLOATRTJKXDNQ-SVRRBLITSA-N 0 0 158.197 0.975 10 0 ACAERN CC(=O)OC[C@@H]1OCC[C@@H]1C 141720248 573021185 /nfs/dbraw/zinc/02/11/85/573021185.db2.gz NPLOATRTJKXDNQ-XPUUQOCRSA-N 0 0 158.197 0.975 10 0 ACAERN CONCC(=O)NCCCC(C)C 308483745 573021064 /nfs/dbraw/zinc/02/10/64/573021064.db2.gz OFTPKZDQQRVXBW-UHFFFAOYSA-N 0 0 188.271 0.690 10 0 ACAERN CCCN(C)c1n[nH]c(N)n1 85420343 573021039 /nfs/dbraw/zinc/02/10/39/573021039.db2.gz OULWQVKPLBNAQH-UHFFFAOYSA-N 0 0 155.205 0.233 10 0 ACAERN NN[C@H]1CCCCC=N1 104571216 573021046 /nfs/dbraw/zinc/02/10/46/573021046.db2.gz XITVCLIGCZBJTJ-LURJTMIESA-N 0 0 127.191 0.421 10 0 ACAERN CN(Cc1ccco1)c1n[nH]c(N)n1 85420857 573021048 /nfs/dbraw/zinc/02/10/48/573021048.db2.gz JYWSQLAIEIOXMO-UHFFFAOYSA-N 0 0 193.210 0.616 10 0 ACAERN CCOC(=O)C(N)=C(C)C 104570343 573021051 /nfs/dbraw/zinc/02/10/51/573021051.db2.gz ZSQBIBWXGGYUOI-UHFFFAOYSA-N 0 0 143.186 0.802 10 0 ACAERN CCCC1(C(=O)N2CC([NH3+])C2)CC1 308226552 573021052 /nfs/dbraw/zinc/02/10/52/573021052.db2.gz QYYSJMHUJSMYAS-UHFFFAOYSA-N 0 0 182.267 0.736 10 0 ACAERN CCCNc1cc2n[nH]c(=O)n2cn1 85419453 573021092 /nfs/dbraw/zinc/02/10/92/573021092.db2.gz GYGFVFLNUSGIDE-UHFFFAOYSA-N 0 0 193.210 0.240 10 0 ACAERN Cc1cccc(N(C)C(CO)CO)n1 308484319 573021095 /nfs/dbraw/zinc/02/10/95/573021095.db2.gz NRQJDYUFCJHGID-UHFFFAOYSA-N 0 0 196.250 0.179 10 0 ACAERN C[C@H]1C[C@H]1Nc1n[nH]c(N)n1 85420426 573021098 /nfs/dbraw/zinc/02/10/98/573021098.db2.gz AXGVCRRBKHRUHK-IUYQGCFVSA-N 0 0 153.189 0.207 10 0 ACAERN CC(C)C[C@H](CO)Nc1nnco1 308226164 573021120 /nfs/dbraw/zinc/02/11/20/573021120.db2.gz DTRAPRGVGDPMDY-SSDOTTSWSA-N 0 0 185.227 0.889 10 0 ACAERN C[C@H](O)C[C@H](C)NC(=O)[C@H]1CCO1 308226198 573021125 /nfs/dbraw/zinc/02/11/25/573021125.db2.gz DUKQXCSPTPEBFT-BIIVOSGPSA-N 0 0 187.239 0.051 10 0 ACAERN c1ncn(CCNOC2CCCC2)n1 308484255 573021157 /nfs/dbraw/zinc/02/11/57/573021157.db2.gz NQIYETXKYRCIFW-UHFFFAOYSA-N 0 0 196.254 0.742 10 0 ACAERN O=C1C[C@H](C(=O)c2ccccc2)N1 141726462 573021165 /nfs/dbraw/zinc/02/11/65/573021165.db2.gz PMQNUSAONGKOID-MRVPVSSYSA-N 0 0 175.187 0.758 10 0 ACAERN C[C@H]1CCCCN1c1n[nH]c(N)n1 85420021 573021211 /nfs/dbraw/zinc/02/12/11/573021211.db2.gz YPEMFKXSUMIWIQ-LURJTMIESA-N 0 0 181.243 0.766 10 0 ACAERN COC(=O)CC[C@H](O)c1ncc(C)o1 259595589 573021315 /nfs/dbraw/zinc/02/13/15/573021315.db2.gz GGMGYIWKTUYRED-ZETCQYMHSA-N 0 0 199.206 0.970 10 0 ACAERN CCO[C@@H](C)c1cc(=O)[nH]c(=O)[nH]1 238253932 573021283 /nfs/dbraw/zinc/02/12/83/573021283.db2.gz QDVMMYSGIPDHBA-YFKPBYRVSA-N 0 0 184.195 0.161 10 0 ACAERN COC(=O)CNCc1cccnc1C 308484962 573021288 /nfs/dbraw/zinc/02/12/88/573021288.db2.gz NXDRBKPYRROJTI-UHFFFAOYSA-N 0 0 194.234 0.653 10 0 ACAERN C[C@H](O)C(=O)NCC(F)(F)C1CC1 308225430 573021309 /nfs/dbraw/zinc/02/13/09/573021309.db2.gz DNXIGAURQUGFLI-YFKPBYRVSA-N 0 0 193.193 0.529 10 0 ACAERN CCCC[C@@H](NN)c1ncnn1CC 308484632 573021319 /nfs/dbraw/zinc/02/13/19/573021319.db2.gz OHKOFULPLMZMRX-MRVPVSSYSA-N 0 0 197.286 0.993 10 0 ACAERN CCOC(=O)[C@H]1C[C@H]1CNC(C)=O 141731765 573021321 /nfs/dbraw/zinc/02/13/21/573021321.db2.gz RDBVTUKQEUVVOA-YUMQZZPRSA-N 0 0 185.223 0.322 10 0 ACAERN C[C@H]1C[C@H]1Nc1cncc(N)n1 82403742 573021334 /nfs/dbraw/zinc/02/13/34/573021334.db2.gz YOADXVIJVVDPGV-NTSWFWBYSA-N 0 0 164.212 0.879 10 0 ACAERN CCC(=O)N[C@H]1C[C@@H]1C 82400092 573021425 /nfs/dbraw/zinc/02/14/25/573021425.db2.gz ZEWMPNGHEWAXGL-WDSKDSINSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@H](OC(=O)N1CCCC1)[C@@H](C)O 308225720 573021429 /nfs/dbraw/zinc/02/14/29/573021429.db2.gz QNKSFMCQCVJIIJ-SFYZADRCSA-N 0 0 187.239 0.988 10 0 ACAERN CN(C)c1nsnc1N 113685947 573021449 /nfs/dbraw/zinc/02/14/49/573021449.db2.gz MNXYZDXHVDSOTD-UHFFFAOYSA-N 0 0 144.203 0.186 10 0 ACAERN CC[C@@](C)(NCc1ncc[nH]1)C(N)=O 308485181 573021472 /nfs/dbraw/zinc/02/14/72/573021472.db2.gz OOFGTNBOIARGQU-SECBINFHSA-N 0 0 196.254 0.153 10 0 ACAERN C[C@H](O)[C@@H](C)OC(=O)N1CCCC1 308225716 573021560 /nfs/dbraw/zinc/02/15/60/573021560.db2.gz QNKSFMCQCVJIIJ-JGVFFNPUSA-N 0 0 187.239 0.988 10 0 ACAERN C[C@H](O)C[C@@H](C)NC(=O)[C@H]1CCO1 308226204 573021571 /nfs/dbraw/zinc/02/15/71/573021571.db2.gz DUKQXCSPTPEBFT-GJMOJQLCSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H](CC(=O)[O-])c1nccn1C 82402154 573021632 /nfs/dbraw/zinc/02/16/32/573021632.db2.gz PVXITPYOFKAAOQ-ZCFIWIBFSA-N 0 0 168.196 0.998 10 0 ACAERN NNC(=S)NCC[C@@H]1CC[C@H]2C[C@@H]12 717056127 573021677 /nfs/dbraw/zinc/02/16/77/573021677.db2.gz DIYBGJNEOQVLNH-FXQIFTODSA-N 0 0 199.323 0.760 10 0 ACAERN NNC(=S)NCC[C@@H]1CC[C@@H]2C[C@H]12 717056132 573021699 /nfs/dbraw/zinc/02/16/99/573021699.db2.gz DIYBGJNEOQVLNH-XLPZGREQSA-N 0 0 199.323 0.760 10 0 ACAERN NNc1ccc(F)c(CO)c1 104572177 573021743 /nfs/dbraw/zinc/02/17/43/573021743.db2.gz GGEYFCVNGZZVIQ-UHFFFAOYSA-N 0 0 156.160 0.604 10 0 ACAERN Cc1nn(C(=S)NN)c(C)c1C 104572031 573021762 /nfs/dbraw/zinc/02/17/62/573021762.db2.gz HXFAYSUHVBDCPX-UHFFFAOYSA-N 0 0 184.268 0.405 10 0 ACAERN CN[C@H](C[C@H](C)O)C(F)(F)F 104573920 573021808 /nfs/dbraw/zinc/02/18/08/573021808.db2.gz FCODZDSNGTZFBJ-CRCLSJGQSA-N 0 0 171.162 0.908 10 0 ACAERN CN(Cc1cc(N)n[nH]1)c1ccc[nH]1 259313164 573021863 /nfs/dbraw/zinc/02/18/63/573021863.db2.gz VISBICWCZQZOLB-UHFFFAOYSA-N 0 0 191.238 0.956 10 0 ACAERN Nc1cc(C(=O)NC2CCCC2)on1 257924470 573021912 /nfs/dbraw/zinc/02/19/12/573021912.db2.gz OEVITFXMGPEASD-UHFFFAOYSA-N 0 0 195.222 0.929 10 0 ACAERN CS(=O)(=O)Cc1ncc(N)s1 257924273 573021943 /nfs/dbraw/zinc/02/19/43/573021943.db2.gz RUBKQQGTHQZCDT-UHFFFAOYSA-N 0 0 192.265 0.270 10 0 ACAERN CC[N@@H+]1C[C@@H]2C[C@@H]2[C@H]1C(=O)[O-] 258473298 573021945 /nfs/dbraw/zinc/02/19/45/573021945.db2.gz IOUJFUYGDLIQJY-ACZMJKKPSA-N 0 0 155.197 0.411 10 0 ACAERN CCC(=O)N[C@@H]1C[C@@H]1C 82400090 573021959 /nfs/dbraw/zinc/02/19/59/573021959.db2.gz ZEWMPNGHEWAXGL-NTSWFWBYSA-N 0 0 127.187 0.921 10 0 ACAERN O=C([O-])[C@H](O)C[NH2+]CCC1=CCCC1 308483205 573022003 /nfs/dbraw/zinc/02/20/03/573022003.db2.gz MJWKKAYXNCQOOX-SECBINFHSA-N 0 0 199.250 0.522 10 0 ACAERN Cn1cc(C=O)c(-c2cn[nH]c2)n1 82398846 573021998 /nfs/dbraw/zinc/02/19/98/573021998.db2.gz XPMMOYWHLFHLSJ-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN CC[C@](C)(NCc1ncc[nH]1)C(N)=O 308485183 573022028 /nfs/dbraw/zinc/02/20/28/573022028.db2.gz OOFGTNBOIARGQU-VIFPVBQESA-N 0 0 196.254 0.153 10 0 ACAERN CC(C)[C@@H]1C=C(F)C(=O)N1 113677353 573022031 /nfs/dbraw/zinc/02/20/31/573022031.db2.gz BDMSABKVTVDXBC-LURJTMIESA-N 0 0 143.161 0.994 10 0 ACAERN CCc1c2ccc(=O)[nH]c2cc[n+]1[O-] 141718181 573022055 /nfs/dbraw/zinc/02/20/55/573022055.db2.gz OGHJYHGSNXLBEK-UHFFFAOYSA-N 0 0 190.202 0.724 10 0 ACAERN CCC[C@@H]([NH2+]Cc1cn[nH]c1)C(=O)[O-] 308483516 573022056 /nfs/dbraw/zinc/02/20/56/573022056.db2.gz NJLBMSJMJCHQRZ-MRVPVSSYSA-N 0 0 197.238 0.753 10 0 ACAERN CC(C)C[C@@H](CO)Nc1nnco1 308226165 573022062 /nfs/dbraw/zinc/02/20/62/573022062.db2.gz DTRAPRGVGDPMDY-ZETCQYMHSA-N 0 0 185.227 0.889 10 0 ACAERN Oc1cncc([C@H]2COCCN2)c1 104574672 573022097 /nfs/dbraw/zinc/02/20/97/573022097.db2.gz CLONVKLYRFUGHM-SECBINFHSA-N 0 0 180.207 0.448 10 0 ACAERN Nc1nsc(NCc2cc[nH]n2)n1 85428010 573022110 /nfs/dbraw/zinc/02/21/10/573022110.db2.gz DSGVOILLMJCOOB-UHFFFAOYSA-N 0 0 196.239 0.456 10 0 ACAERN CC(=O)[C@@H]1C[C@@H](C)NC1=O 113685192 573022124 /nfs/dbraw/zinc/02/21/24/573022124.db2.gz PQLJCDDLAGBVJY-XINAWCOVSA-N 0 0 141.170 0.100 10 0 ACAERN O=C1OC[C@@H](CO)N1c1ccncc1 258227001 573022179 /nfs/dbraw/zinc/02/21/79/573022179.db2.gz RKYLMSHWARHYBN-MRVPVSSYSA-N 0 0 194.190 0.399 10 0 ACAERN Cn1ncc(CCC[C@@H](O)C2CC2)n1 308484670 573022222 /nfs/dbraw/zinc/02/22/22/573022222.db2.gz MYROYDJLHVTGDS-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN Nc1nsnc1N1CCCC1 113685958 573022224 /nfs/dbraw/zinc/02/22/24/573022224.db2.gz KESXQGIIQLQIID-UHFFFAOYSA-N 0 0 170.241 0.721 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccoc1 104574707 573022235 /nfs/dbraw/zinc/02/22/35/573022235.db2.gz VICKFMDNXLNHBT-ZETCQYMHSA-N 0 0 155.153 0.538 10 0 ACAERN CC1(C)N(O)C(CO)N(O)C1(C)C 238255339 573022260 /nfs/dbraw/zinc/02/22/60/573022260.db2.gz PCOJJXFKMFQILD-UHFFFAOYSA-N 0 0 190.243 0.258 10 0 ACAERN OC[C@H](NO)c1ccccc1 113693869 573022363 /nfs/dbraw/zinc/02/23/63/573022363.db2.gz QUVAFEWWDUJASM-QMMMGPOBSA-N 0 0 153.181 0.699 10 0 ACAERN CCC[C@@H](O)C1OCCO1 238254256 573022372 /nfs/dbraw/zinc/02/23/72/573022372.db2.gz NCHFTZKZNZFKTA-ZCFIWIBFSA-N 0 0 146.186 0.520 10 0 ACAERN Cc1cccc([C@@H]([NH3+])C(=O)[O-])c1N 104577063 573022373 /nfs/dbraw/zinc/02/23/73/573022373.db2.gz LRURKGUNWXJHAG-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN C[C@H](NC(=O)N[C@H](C)CO)C1CC1 308226991 573022376 /nfs/dbraw/zinc/02/23/76/573022376.db2.gz FCMYWWGICLETGZ-RQJHMYQMSA-N 0 0 186.255 0.465 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccncc1O 104575319 573022400 /nfs/dbraw/zinc/02/24/00/573022400.db2.gz OVNCGWTUQGVMJG-MRVPVSSYSA-N 0 0 182.179 0.046 10 0 ACAERN CCNc1ccccc1C(=O)NCO 238255132 573022403 /nfs/dbraw/zinc/02/24/03/573022403.db2.gz FBWOLCWMEDVPJR-UHFFFAOYSA-N 0 0 194.234 0.798 10 0 ACAERN C[C@H](O)C[C@H](C)NC(=O)[C@@H]1CCO1 308226202 573022466 /nfs/dbraw/zinc/02/24/66/573022466.db2.gz DUKQXCSPTPEBFT-FXQIFTODSA-N 0 0 187.239 0.051 10 0 ACAERN Nc1cc(N)c2c(c1)NC(=O)CO2 113686853 573022504 /nfs/dbraw/zinc/02/25/04/573022504.db2.gz ZFGSCRYWCFXBCP-UHFFFAOYSA-N 0 0 179.179 0.182 10 0 ACAERN Cc1cnc(N2CC[C@@H](O)C2)c(N)c1 85425835 573022528 /nfs/dbraw/zinc/02/25/28/573022528.db2.gz ZWYLXBSSWKINTN-MRVPVSSYSA-N 0 0 193.250 0.543 10 0 ACAERN Cc1ccc(-n2nnnc2NN)cc1 113690509 573022555 /nfs/dbraw/zinc/02/25/55/573022555.db2.gz UMIVTAZNXDPLNL-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CONCCC(=O)NC1CCCC1 308482975 573022569 /nfs/dbraw/zinc/02/25/69/573022569.db2.gz NXNLEGCRMWYJCW-UHFFFAOYSA-N 0 0 186.255 0.586 10 0 ACAERN CCC[C@H]([NH2+]Cc1cn[nH]c1)C(=O)[O-] 308483519 573023019 /nfs/dbraw/zinc/02/30/19/573023019.db2.gz NJLBMSJMJCHQRZ-QMMMGPOBSA-N 0 0 197.238 0.753 10 0 ACAERN C[C@H]1OCC[C@]1(C)N1C(=O)C=CC1=O 235687677 573022631 /nfs/dbraw/zinc/02/26/31/573022631.db2.gz SYMNPUKSUFAROR-XCBNKYQSSA-N 0 0 195.218 0.479 10 0 ACAERN Cc1cnc(N2CC[C@H](O)C2)c(N)c1 85425833 573022634 /nfs/dbraw/zinc/02/26/34/573022634.db2.gz ZWYLXBSSWKINTN-QMMMGPOBSA-N 0 0 193.250 0.543 10 0 ACAERN CCNC(=O)[C@H]1CC=C[C@H]1O 238255068 573022720 /nfs/dbraw/zinc/02/27/20/573022720.db2.gz LXBSUVZBSKYVKS-NKWVEPMBSA-N 0 0 155.197 0.060 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cncc(N)n1 82403740 573022854 /nfs/dbraw/zinc/02/28/54/573022854.db2.gz YOADXVIJVVDPGV-PHDIDXHHSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H](Cc1nccn1C)C(=O)[O-] 82402157 573022958 /nfs/dbraw/zinc/02/29/58/573022958.db2.gz FSNOMANIBPEVGL-ZCFIWIBFSA-N 0 0 168.196 0.683 10 0 ACAERN COCCC[C@H](C)NCC(=O)OC 308484826 573023545 /nfs/dbraw/zinc/02/35/45/573023545.db2.gz OQGLPYYZRQPLBK-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN Nc1cc(N)n(C2CC2)n1 23848428 573023730 /nfs/dbraw/zinc/02/37/30/573023730.db2.gz GJBQSMSANICAFD-UHFFFAOYSA-N 0 0 138.174 0.382 10 0 ACAERN CCOC1=N[C@@H](C)C(=O)N[C@H]1C 238255583 573023696 /nfs/dbraw/zinc/02/36/96/573023696.db2.gz INHWXMSCWBLMHH-WDSKDSINSA-N 0 0 170.212 0.328 10 0 ACAERN CCC(=O)N[C@H]1C[C@H]1C 82400096 573023697 /nfs/dbraw/zinc/02/36/97/573023697.db2.gz ZEWMPNGHEWAXGL-RITPCOANSA-N 0 0 127.187 0.921 10 0 ACAERN O=c1ccc2c[nH]nc2cc1 198646646 573024162 /nfs/dbraw/zinc/02/41/62/573024162.db2.gz FDUHMIXBEXFJRD-UHFFFAOYSA-N 0 0 146.149 0.923 10 0 ACAERN C[C@@H]1CCN(c2nc(N)ns2)C1 85437450 573023743 /nfs/dbraw/zinc/02/37/43/573023743.db2.gz OLUBDARLVVLHLI-RXMQYKEDSA-N 0 0 184.268 0.967 10 0 ACAERN O=C([O-])[C@@H](O)C[NH2+]CCC1=CCCC1 308483206 573023752 /nfs/dbraw/zinc/02/37/52/573023752.db2.gz MJWKKAYXNCQOOX-VIFPVBQESA-N 0 0 199.250 0.522 10 0 ACAERN C[NH+](C)[C@H](C(=O)[O-])[C@H]1CCCOC1 82391782 573023766 /nfs/dbraw/zinc/02/37/66/573023766.db2.gz PWFRMJJRCBWTLI-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN CCOC1=NO[C@H](C(C)C)N1 238255465 573023805 /nfs/dbraw/zinc/02/38/05/573023805.db2.gz RQQHCQARWPILSK-ZCFIWIBFSA-N 0 0 158.201 0.896 10 0 ACAERN COc1cc(N)c2c(c1)C(=O)CO2 113689190 573023806 /nfs/dbraw/zinc/02/38/06/573023806.db2.gz DEKSXDPJXZIMBN-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN [NH3+][C@H](Cc1cccc(F)n1)C(=O)[O-] 104574121 573023829 /nfs/dbraw/zinc/02/38/29/573023829.db2.gz IXXUWKPQAPDHCL-ZCFIWIBFSA-N 0 0 184.170 0.175 10 0 ACAERN Fc1cccc([C@H]2COCCN2)n1 104574717 573023850 /nfs/dbraw/zinc/02/38/50/573023850.db2.gz MSQYIUMBBRIISP-MRVPVSSYSA-N 0 0 182.198 0.882 10 0 ACAERN CCNC(=O)[C@H]1C=CC=CN=C1OC 238255011 573023856 /nfs/dbraw/zinc/02/38/56/573023856.db2.gz MSLVHTWMLKJRFT-MRVPVSSYSA-N 0 0 194.234 0.867 10 0 ACAERN C[C@H]1C[C@H]1Nc1nc(N)ns1 85428471 573023876 /nfs/dbraw/zinc/02/38/76/573023876.db2.gz ZDIRLBKJYBQKLE-IUYQGCFVSA-N 0 0 170.241 0.941 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](c2ccc[nH]2)[NH2+]1 104573529 573023879 /nfs/dbraw/zinc/02/38/79/573023879.db2.gz JLNYAPTZUYLINW-YUMQZZPRSA-N 0 0 180.207 0.892 10 0 ACAERN C[C@H]([NH3+])c1ccc(N)c(C(=O)[O-])c1 104574272 573023903 /nfs/dbraw/zinc/02/39/03/573023903.db2.gz WNCNQKONCZJTIF-YFKPBYRVSA-N 0 0 180.207 0.987 10 0 ACAERN Cc1ccncc1[C@@]1(O)CCOC1 85440183 573023918 /nfs/dbraw/zinc/02/39/18/573023918.db2.gz ZWDUCSUNIOSMBV-SNVBAGLBSA-N 0 0 179.219 0.998 10 0 ACAERN Cc1cc(NCCO)on1 113686626 573023928 /nfs/dbraw/zinc/02/39/28/573023928.db2.gz PEJOBUBIUGZILO-UHFFFAOYSA-N 0 0 142.158 0.387 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ncccc1F 104575935 573024427 /nfs/dbraw/zinc/02/44/27/573024427.db2.gz MATMFGVQZMTBOS-MRVPVSSYSA-N 0 0 184.170 0.479 10 0 ACAERN CCOC1=CCCCNC1=O 238254219 573024000 /nfs/dbraw/zinc/02/40/00/573024000.db2.gz DJCUVXAQJJXWBV-UHFFFAOYSA-N 0 0 155.197 0.817 10 0 ACAERN [NH3+][C@@H]1c2ccccc2O[C@H]1C(=O)[O-] 113689439 573024001 /nfs/dbraw/zinc/02/40/01/573024001.db2.gz HUIVRCNWABHQSV-HTQZYQBOSA-N 0 0 179.175 0.532 10 0 ACAERN CCC[C@](C)([NH3+])C(=O)c1cnn(C)n1 393655429 573024009 /nfs/dbraw/zinc/02/40/09/573024009.db2.gz HRNGULPKGSPVHA-VIFPVBQESA-N 0 0 196.254 0.515 10 0 ACAERN Nc1nsc(NC2CC(O)C2)n1 85437324 573024024 /nfs/dbraw/zinc/02/40/24/573024024.db2.gz LYSWBOLVMCLLFR-UHFFFAOYSA-N 0 0 186.240 0.056 10 0 ACAERN CC1(C)C(N)=NC(=S)N1O 238255289 573024029 /nfs/dbraw/zinc/02/40/29/573024029.db2.gz MWGXEOAFTZBQGF-UHFFFAOYSA-N 0 0 159.214 0.112 10 0 ACAERN C[C@H](O)COC(=O)[C@@H]1CC[C@H](C)O1 308229367 573024045 /nfs/dbraw/zinc/02/40/45/573024045.db2.gz FZLWRZSHINOEHM-FXQIFTODSA-N 0 0 188.223 0.478 10 0 ACAERN C[C@@H]([NH3+])c1ccc(N)c(C(=O)[O-])c1 104574276 573024058 /nfs/dbraw/zinc/02/40/58/573024058.db2.gz WNCNQKONCZJTIF-RXMQYKEDSA-N 0 0 180.207 0.987 10 0 ACAERN CC1(C)N=NC(N)=N1 238255828 573024089 /nfs/dbraw/zinc/02/40/89/573024089.db2.gz DKWHTGYHMVGCLN-UHFFFAOYSA-N 0 0 112.136 0.713 10 0 ACAERN C=Cc1c(OCC)c(=O)c1=O 238255533 573024455 /nfs/dbraw/zinc/02/44/55/573024455.db2.gz GKHMHFSPNOHTDS-UHFFFAOYSA-N 0 0 152.149 0.324 10 0 ACAERN CC(=O)OC1(CO)CC1 113688420 573024131 /nfs/dbraw/zinc/02/41/31/573024131.db2.gz VMPDITOQYMVMOJ-UHFFFAOYSA-N 0 0 130.143 0.074 10 0 ACAERN Cc1ccccc1-n1nnnc1NN 113690503 573024323 /nfs/dbraw/zinc/02/43/23/573024323.db2.gz AIMZLZMUBXOORN-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CCCC(=O)OC[C@@H]1COCCO1 308228047 573024146 /nfs/dbraw/zinc/02/41/46/573024146.db2.gz NSVPBXYMDWZTCZ-QMMMGPOBSA-N 0 0 188.223 0.745 10 0 ACAERN Cln1ccnc1 113676348 573024171 /nfs/dbraw/zinc/02/41/71/573024171.db2.gz AUKMKXXKWVZIKK-UHFFFAOYSA-N 0 0 102.524 0.885 10 0 ACAERN CCOC1=C[C@@H](O)C[C@H](CO)C1 238254721 573024172 /nfs/dbraw/zinc/02/41/72/573024172.db2.gz GPZZVFUXSOZNFR-YUMQZZPRSA-N 0 0 172.224 0.670 10 0 ACAERN C[C@H](NN[C@H]1CC[C@@H](C)C1)C(N)=O 308228138 573024188 /nfs/dbraw/zinc/02/41/88/573024188.db2.gz FQOHIPSDXKSPTC-CSMHCCOUSA-N 0 0 185.271 0.143 10 0 ACAERN Nc1cnccc1[C@H]1COCCN1 104575302 573024217 /nfs/dbraw/zinc/02/42/17/573024217.db2.gz ARQKTGGCPXEEKG-SECBINFHSA-N 0 0 179.223 0.325 10 0 ACAERN Cc1nc(NC(N)=S)ns1 113681023 573024281 /nfs/dbraw/zinc/02/42/81/573024281.db2.gz NSMMYEGIAASYRZ-UHFFFAOYSA-N 0 0 174.254 0.502 10 0 ACAERN CN1CCN[C@H](c2cnsc2)C1 82393726 573024283 /nfs/dbraw/zinc/02/42/83/573024283.db2.gz OOWHGNUIRIQHRB-QMMMGPOBSA-N 0 0 183.280 0.719 10 0 ACAERN CCn1c(C)cnc1S(C)(=O)=O 258226461 573024338 /nfs/dbraw/zinc/02/43/38/573024338.db2.gz PRBQIMMCZZLZAQ-UHFFFAOYSA-N 0 0 188.252 0.615 10 0 ACAERN COC[C@H](C(=O)OC)c1ccncc1 258229283 573024343 /nfs/dbraw/zinc/02/43/43/573024343.db2.gz KWWHAFWTXXXPDL-VIFPVBQESA-N 0 0 195.218 0.985 10 0 ACAERN O=C([O-])[C@H](O)C[N@H+](CC1CC1)C1CC1 308478260 573024352 /nfs/dbraw/zinc/02/43/52/573024352.db2.gz KIBCTYDFIBMNKL-SECBINFHSA-N 0 0 199.250 0.306 10 0 ACAERN CC1=C[C@@H]2C(=O)NC(=N)N[C@H]2S1 238255893 573024358 /nfs/dbraw/zinc/02/43/58/573024358.db2.gz PGONZWTZWRASDQ-XINAWCOVSA-N 0 0 183.236 0.024 10 0 ACAERN CCc1c(C(=O)OC)[nH]c(=O)n1C 258229405 573024368 /nfs/dbraw/zinc/02/43/68/573024368.db2.gz YKEOMHJTQARAJY-UHFFFAOYSA-N 0 0 184.195 0.475 10 0 ACAERN CCC[C@H](C)NC(=O)/C=C/C(N)=O 308227965 573024383 /nfs/dbraw/zinc/02/43/83/573024383.db2.gz NQYPESBBOLVEQW-XPPMVYLVSA-N 0 0 184.239 0.333 10 0 ACAERN CCN(CC)c1nsnc1N 113685951 573024403 /nfs/dbraw/zinc/02/44/03/573024403.db2.gz VSYNBXFQMSIPNL-UHFFFAOYSA-N 0 0 172.257 0.967 10 0 ACAERN CC[C@H]([NH3+])/C=C/C(=O)[O-] 113704992 573024415 /nfs/dbraw/zinc/02/44/15/573024415.db2.gz SXHSRDKALKSXIZ-BHYDHMSTSA-N 0 0 129.159 0.365 10 0 ACAERN CCOC1=NO[C@@H](C(C)C)N1 238255447 573024467 /nfs/dbraw/zinc/02/44/67/573024467.db2.gz RQQHCQARWPILSK-LURJTMIESA-N 0 0 158.201 0.896 10 0 ACAERN [NH3+][C@H]1c2ccccc2O[C@H]1C(=O)[O-] 113689436 573024475 /nfs/dbraw/zinc/02/44/75/573024475.db2.gz HUIVRCNWABHQSV-JGVFFNPUSA-N 0 0 179.175 0.532 10 0 ACAERN CN(c1nc(N)ns1)C1CC1 85437904 573024491 /nfs/dbraw/zinc/02/44/91/573024491.db2.gz OJJMYBGBCAYHHK-UHFFFAOYSA-N 0 0 170.241 0.719 10 0 ACAERN OCc1cnc2cccc(O)n12 258473153 573024502 /nfs/dbraw/zinc/02/45/02/573024502.db2.gz INMLUBLEYAKJDH-UHFFFAOYSA-N 0 0 164.164 0.532 10 0 ACAERN CC[C@](C)(O)Cn1nncc1[C@@H](C)O 308479062 573024565 /nfs/dbraw/zinc/02/45/65/573024565.db2.gz LRKFDFSSZOCMOC-APPZFPTMSA-N 0 0 199.254 0.492 10 0 ACAERN CC(=O)N[C@H]1C[C@@H]1C 82400142 573025199 /nfs/dbraw/zinc/02/51/99/573025199.db2.gz IMELVFLWYKHCSM-NJGYIYPDSA-N 0 0 113.160 0.531 10 0 ACAERN CC(C)OC[C@H](O)Cc1cnn(C)n1 308478334 573025204 /nfs/dbraw/zinc/02/52/04/573025204.db2.gz KLYWTCAHQBQVCG-SECBINFHSA-N 0 0 199.254 0.144 10 0 ACAERN CCN(CC)c1nc(N)ns1 85437833 573025268 /nfs/dbraw/zinc/02/52/68/573025268.db2.gz PEMOSZSAIMIFID-UHFFFAOYSA-N 0 0 172.257 0.967 10 0 ACAERN COc1cc(N)cc2c1OCC2=O 113689033 573025269 /nfs/dbraw/zinc/02/52/69/573025269.db2.gz UVOXJIPFJRZPFJ-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN O=C(N1CCCCC1)N1CC(O)C1 82403800 573025270 /nfs/dbraw/zinc/02/52/70/573025270.db2.gz WTZRCPWTJQLIRQ-UHFFFAOYSA-N 0 0 184.239 0.269 10 0 ACAERN CCCn1nncc1CC(=O)OCC 128744989 573025286 /nfs/dbraw/zinc/02/52/86/573025286.db2.gz GKXSBJGLZCMNSV-UHFFFAOYSA-N 0 0 197.238 0.794 10 0 ACAERN COCCOCn1nc(N)cc1C 379352795 573025290 /nfs/dbraw/zinc/02/52/90/573025290.db2.gz CRLJESPUCXSIHL-UHFFFAOYSA-N 0 0 185.227 0.225 10 0 ACAERN CC[C@@H]1CN(C#N)C(=O)N1C 259312888 573025296 /nfs/dbraw/zinc/02/52/96/573025296.db2.gz GSRZKIIIHZEQGO-ZCFIWIBFSA-N 0 0 153.185 0.613 10 0 ACAERN CC(C)OC[C@@H](O)Cc1cnn(C)n1 308478336 573026031 /nfs/dbraw/zinc/02/60/31/573026031.db2.gz KLYWTCAHQBQVCG-VIFPVBQESA-N 0 0 199.254 0.144 10 0 ACAERN Nc1nsc(NCc2cn[nH]c2)n1 85427820 573025319 /nfs/dbraw/zinc/02/53/19/573025319.db2.gz ZZGPZWXVMDIJAN-UHFFFAOYSA-N 0 0 196.239 0.456 10 0 ACAERN COc1ccc2c(c1)[C@@](C)(N)C(=O)O2 113689915 573025348 /nfs/dbraw/zinc/02/53/48/573025348.db2.gz ZMWVBYAOLSQZHR-SNVBAGLBSA-N 0 0 193.202 0.788 10 0 ACAERN Cc1cnccc1[C@](C)([NH3+])C(=O)[O-] 104575824 573025367 /nfs/dbraw/zinc/02/53/67/573025367.db2.gz KKSLDGNFADAVBX-VIFPVBQESA-N 0 0 180.207 0.649 10 0 ACAERN COCCNc1nc(N)ns1 85427422 573025376 /nfs/dbraw/zinc/02/53/76/573025376.db2.gz ZEKNUXSDKAGUPJ-UHFFFAOYSA-N 0 0 174.229 0.179 10 0 ACAERN C[C@]1(N)C(=O)Oc2ccccc21 113689905 573025378 /nfs/dbraw/zinc/02/53/78/573025378.db2.gz DBYHYRRUMQVMPW-SECBINFHSA-N 0 0 163.176 0.780 10 0 ACAERN CCCn1ncnc1[C@H](O)COC 308232333 573025381 /nfs/dbraw/zinc/02/53/81/573025381.db2.gz UBRRRWURXMDTAG-SSDOTTSWSA-N 0 0 185.227 0.368 10 0 ACAERN CCOC1=N[C@@H](C)C(=O)N[C@H]1C(C)C 238255595 573025430 /nfs/dbraw/zinc/02/54/30/573025430.db2.gz UFTYIIDMVQWMFD-YUMQZZPRSA-N 0 0 198.266 0.964 10 0 ACAERN CC(=O)[C@@H]1C[C@H](C)NC1=O 113685193 573025432 /nfs/dbraw/zinc/02/54/32/573025432.db2.gz PQLJCDDLAGBVJY-NJGYIYPDSA-N 0 0 141.170 0.100 10 0 ACAERN CCOC1=N[C@H](C)C(=O)N[C@H]1C 238255728 573025447 /nfs/dbraw/zinc/02/54/47/573025447.db2.gz INHWXMSCWBLMHH-RITPCOANSA-N 0 0 170.212 0.328 10 0 ACAERN Cc1ccn(-c2ncncc2N)n1 82399101 573025457 /nfs/dbraw/zinc/02/54/57/573025457.db2.gz UAEVRHFGUHBHIG-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC[C@@](C)(O)Cn1nncc1[C@@H](C)O 308479065 573025461 /nfs/dbraw/zinc/02/54/61/573025461.db2.gz LRKFDFSSZOCMOC-VXNVDRBHSA-N 0 0 199.254 0.492 10 0 ACAERN O=C1OC[C@H](CO)N1c1ccncc1 258227002 573025466 /nfs/dbraw/zinc/02/54/66/573025466.db2.gz RKYLMSHWARHYBN-QMMMGPOBSA-N 0 0 194.190 0.399 10 0 ACAERN COC(=O)CNc1ncc(C)cc1N 85425168 573025477 /nfs/dbraw/zinc/02/54/77/573025477.db2.gz SZFRTGAIBGUYPZ-UHFFFAOYSA-N 0 0 195.222 0.557 10 0 ACAERN CSCCNc1nc(N)ns1 85428656 573025482 /nfs/dbraw/zinc/02/54/82/573025482.db2.gz FZCZUJGUMRNTOG-UHFFFAOYSA-N 0 0 190.297 0.895 10 0 ACAERN CCCC(=O)OC[C@H]1COCCO1 308228044 573025501 /nfs/dbraw/zinc/02/55/01/573025501.db2.gz NSVPBXYMDWZTCZ-MRVPVSSYSA-N 0 0 188.223 0.745 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccncc1F 104576745 573026644 /nfs/dbraw/zinc/02/66/44/573026644.db2.gz OAUVKCBQMUCKMC-MRVPVSSYSA-N 0 0 184.170 0.479 10 0 ACAERN CC[C@@H](N)c1nc(N)no1 82409712 573030914 /nfs/dbraw/zinc/03/09/14/573030914.db2.gz IBFINYKPOXVEJN-GSVOUGTGSA-N 0 0 142.162 0.062 10 0 ACAERN [NH3+]CN1CCc2cccnc21 258229604 573025548 /nfs/dbraw/zinc/02/55/48/573025548.db2.gz YLAQMPQWEQEOJR-UHFFFAOYSA-N 0 0 149.197 0.360 10 0 ACAERN CCc1nc(Cl)nc(NN)n1 104572079 573025638 /nfs/dbraw/zinc/02/56/38/573025638.db2.gz YMYIJJQKWDQUOF-UHFFFAOYSA-N 0 0 173.607 0.373 10 0 ACAERN C[C@@H](O)CCNc1nc(N)ns1 85428810 573025640 /nfs/dbraw/zinc/02/56/40/573025640.db2.gz PASHBNPTMLINEF-SCSAIBSYSA-N 0 0 188.256 0.303 10 0 ACAERN CCCc1ncc2[nH]c(=O)n(C)c2n1 238254421 573025641 /nfs/dbraw/zinc/02/56/41/573025641.db2.gz HJMXKCKRRHRUSH-UHFFFAOYSA-N 0 0 192.222 0.609 10 0 ACAERN CCOC=C(N)C(=O)OCC 224452260 573025663 /nfs/dbraw/zinc/02/56/63/573025663.db2.gz XAOOBKRNTBOUON-AATRIKPKSA-N 0 0 159.185 0.386 10 0 ACAERN C[C@@]1(N)C(=O)Oc2ccccc21 113689902 573026034 /nfs/dbraw/zinc/02/60/34/573026034.db2.gz DBYHYRRUMQVMPW-VIFPVBQESA-N 0 0 163.176 0.780 10 0 ACAERN CC1([NH3+])CCC(C(=O)[O-])CC1 113685335 573025697 /nfs/dbraw/zinc/02/56/97/573025697.db2.gz YHFYFCXLXSUWER-UHFFFAOYSA-N 0 0 157.213 0.979 10 0 ACAERN CCOC1=C[C@H](O)C[C@H](CO)C1 238254902 573025751 /nfs/dbraw/zinc/02/57/51/573025751.db2.gz GPZZVFUXSOZNFR-JGVFFNPUSA-N 0 0 172.224 0.670 10 0 ACAERN NC(=S)Nc1ccc(F)nc1 113672699 573025755 /nfs/dbraw/zinc/02/57/55/573025755.db2.gz JPANFRKDNPGDIJ-UHFFFAOYSA-N 0 0 171.200 0.876 10 0 ACAERN CCC[C@@H](C)NC(=O)/C=C/C(N)=O 308227963 573025785 /nfs/dbraw/zinc/02/57/85/573025785.db2.gz NQYPESBBOLVEQW-WEWAHIQMSA-N 0 0 184.239 0.333 10 0 ACAERN CCOc1c(Cl)c(=O)c1=O 238255822 573025821 /nfs/dbraw/zinc/02/58/21/573025821.db2.gz IBIGSOMYDDFFBI-UHFFFAOYSA-N 0 0 160.556 0.335 10 0 ACAERN O=C([O-])[C@H]1CC[C@H](c2ccc[nH]2)[NH2+]1 104573526 573025834 /nfs/dbraw/zinc/02/58/34/573025834.db2.gz JLNYAPTZUYLINW-HTQZYQBOSA-N 0 0 180.207 0.892 10 0 ACAERN C[C@H](O)[C@H](CO)O[C@H]1CCCCO1 308229767 573025842 /nfs/dbraw/zinc/02/58/42/573025842.db2.gz SHYISEUFUGOYJZ-CIUDSAMLSA-N 0 0 190.239 0.271 10 0 ACAERN C[NH+](C)[C@@H](C(=O)[O-])[C@@H]1CCCOC1 82391781 573025852 /nfs/dbraw/zinc/02/58/52/573025852.db2.gz PWFRMJJRCBWTLI-HTQZYQBOSA-N 0 0 187.239 0.428 10 0 ACAERN Cn1cnc([C@H](O)[C@@H]2CC2(C)C)n1 714791053 573025892 /nfs/dbraw/zinc/02/58/92/573025892.db2.gz VTVJGMKTYYPSOM-NKWVEPMBSA-N 0 0 181.239 0.895 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ncccc1O 104575884 573025894 /nfs/dbraw/zinc/02/58/94/573025894.db2.gz UBAHGYFDPREEEN-MRVPVSSYSA-N 0 0 182.179 0.046 10 0 ACAERN CCOC1=N[C@H](C)C(=O)N(C)C1 238254552 573025913 /nfs/dbraw/zinc/02/59/13/573025913.db2.gz NPWJBRGJIXMCCR-ZCFIWIBFSA-N 0 0 170.212 0.272 10 0 ACAERN Cc1cncc([C@@](C)([NH3+])C(=O)[O-])c1 104573506 573026040 /nfs/dbraw/zinc/02/60/40/573026040.db2.gz COZOOBDWPRQHPJ-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN Nc1cnc2ncccc2n1 104571956 573025965 /nfs/dbraw/zinc/02/59/65/573025965.db2.gz YGDSATOLXZOQTI-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN COC[C@H](O)Cn1ccc(=O)c(C)c1 308477192 573025972 /nfs/dbraw/zinc/02/59/72/573025972.db2.gz FERUZIHBKMUFRM-SECBINFHSA-N 0 0 197.234 0.164 10 0 ACAERN CCN[C@@H]1Nc2ccnn2S1 238255658 573025973 /nfs/dbraw/zinc/02/59/73/573025973.db2.gz SLHKSILAEBQLPP-ZCFIWIBFSA-N 0 0 170.241 0.698 10 0 ACAERN Cc1nn([C@@H](C)C(=O)N(C)C)cc1N 224462210 573025974 /nfs/dbraw/zinc/02/59/74/573025974.db2.gz JDHSVPJQTKARAA-ZETCQYMHSA-N 0 0 196.254 0.423 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nc(N)ns1 85428463 573025976 /nfs/dbraw/zinc/02/59/76/573025976.db2.gz ZDIRLBKJYBQKLE-DMTCNVIQSA-N 0 0 170.241 0.941 10 0 ACAERN CC1=C[C@H](O/C=C(\C)CO)OC1=O 238254393 573026013 /nfs/dbraw/zinc/02/60/13/573026013.db2.gz GGWKTHBCLZGMSD-HQZHTGGTSA-N 0 0 184.191 0.728 10 0 ACAERN CC(=O)[C@H]1C[C@H](C)NC1=O 113685189 573026029 /nfs/dbraw/zinc/02/60/29/573026029.db2.gz PQLJCDDLAGBVJY-UJURSFKZSA-N 0 0 141.170 0.100 10 0 ACAERN CC1(C)NC(=O)N2O[C@@]21C 238249175 573035809 /nfs/dbraw/zinc/03/58/09/573035809.db2.gz WLZOFYKSNZFOOB-XPJFZRNWSA-N 0 0 142.158 0.452 10 0 ACAERN C[NH+](C)[C@@H](C(=O)[O-])[C@H]1CCCOC1 82391783 573026677 /nfs/dbraw/zinc/02/66/77/573026677.db2.gz PWFRMJJRCBWTLI-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN CCCn1ncnc1[C@H](O)[C@@H](O)CC 308478349 573026848 /nfs/dbraw/zinc/02/68/48/573026848.db2.gz LUIRJUPCXFZDGD-JGVFFNPUSA-N 0 0 199.254 0.492 10 0 ACAERN CCO[C@@H](C)n1cc(C)c(N)nc1=O 238254299 573026851 /nfs/dbraw/zinc/02/68/51/573026851.db2.gz BCDGIGAPYYEKRK-ZETCQYMHSA-N 0 0 197.238 0.689 10 0 ACAERN Nc1cc(F)ccc1[C@@H]([NH3+])C(=O)[O-] 104577026 573026333 /nfs/dbraw/zinc/02/63/33/573026333.db2.gz OBZDZEUBTXFOIL-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN Cc1ccncc1[C@]1(O)CCOC1 85440180 573026356 /nfs/dbraw/zinc/02/63/56/573026356.db2.gz ZWDUCSUNIOSMBV-JTQLQIEISA-N 0 0 179.219 0.998 10 0 ACAERN Nc1ncncc1C(F)F 258473245 573026808 /nfs/dbraw/zinc/02/68/08/573026808.db2.gz IOCRWVSVYIKOLC-UHFFFAOYSA-N 0 0 145.112 0.996 10 0 ACAERN CC1(C)C(N)=NC(=O)N1O 238255267 573026391 /nfs/dbraw/zinc/02/63/91/573026391.db2.gz ZACPXDPKNZEUTP-UHFFFAOYSA-N 0 0 143.146 0.157 10 0 ACAERN CCN(C)C(=O)NC(C)(C)[C@@H](C)O 128485750 573026403 /nfs/dbraw/zinc/02/64/03/573026403.db2.gz QQLPQEJVCYHAKM-SSDOTTSWSA-N 0 0 188.271 0.807 10 0 ACAERN Cn1cnc([C@@H](O)[C@@H]2CC2(C)C)n1 714791051 573026410 /nfs/dbraw/zinc/02/64/10/573026410.db2.gz VTVJGMKTYYPSOM-BQBZGAKWSA-N 0 0 181.239 0.895 10 0 ACAERN CCOC1=N[C@H](C)C(=O)N[C@@H]1C(C)C 238255720 573026432 /nfs/dbraw/zinc/02/64/32/573026432.db2.gz UFTYIIDMVQWMFD-HTQZYQBOSA-N 0 0 198.266 0.964 10 0 ACAERN CC[C@@H](CO)NC(=O)N(C)C(C)C 308229698 573026480 /nfs/dbraw/zinc/02/64/80/573026480.db2.gz OEZSOFVXBDTTRN-QMMMGPOBSA-N 0 0 188.271 0.807 10 0 ACAERN CC[C@@H](OC)[C@H](O)Cc1cnn(C)n1 308477603 573026515 /nfs/dbraw/zinc/02/65/15/573026515.db2.gz KBIZGEPINZRADT-RKDXNWHRSA-N 0 0 199.254 0.144 10 0 ACAERN CC[C@H](F)COC(=O)c1cn[nH]n1 308229261 573026593 /nfs/dbraw/zinc/02/65/93/573026593.db2.gz OCNOVGNEMOXDSJ-YFKPBYRVSA-N 0 0 187.174 0.710 10 0 ACAERN CCOC1=N[C@@H](C)C(=O)N(C)C1 238254562 573026602 /nfs/dbraw/zinc/02/66/02/573026602.db2.gz NPWJBRGJIXMCCR-LURJTMIESA-N 0 0 170.212 0.272 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccoc1 104574703 573026855 /nfs/dbraw/zinc/02/68/55/573026855.db2.gz VICKFMDNXLNHBT-SSDOTTSWSA-N 0 0 155.153 0.538 10 0 ACAERN C[C@H](NN[C@@H]1CC[C@@H](C)C1)C(N)=O 308228148 573026857 /nfs/dbraw/zinc/02/68/57/573026857.db2.gz FQOHIPSDXKSPTC-GJMOJQLCSA-N 0 0 185.271 0.143 10 0 ACAERN CC1=C[C@H]1C[NH2+]CC(=O)[O-] 238254529 573026664 /nfs/dbraw/zinc/02/66/64/573026664.db2.gz ORNHYTDEOGLYAH-LURJTMIESA-N 0 0 141.170 0.237 10 0 ACAERN C[C@H](O)COC(=O)[C@H]1CC[C@@H](C)O1 308229373 573026687 /nfs/dbraw/zinc/02/66/87/573026687.db2.gz FZLWRZSHINOEHM-XLPZGREQSA-N 0 0 188.223 0.478 10 0 ACAERN Cc1c(C[NH3+])nnn1C1CCC1 258526580 573026690 /nfs/dbraw/zinc/02/66/90/573026690.db2.gz MXGARLTXOQWRKM-UHFFFAOYSA-N 0 0 166.228 0.770 10 0 ACAERN CC[C@H](CO)NC(=O)N(C)C(C)C 308229696 573026735 /nfs/dbraw/zinc/02/67/35/573026735.db2.gz OEZSOFVXBDTTRN-MRVPVSSYSA-N 0 0 188.271 0.807 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H](c2ccc[nH]2)[NH2+]1 104573521 573026772 /nfs/dbraw/zinc/02/67/72/573026772.db2.gz JLNYAPTZUYLINW-JGVFFNPUSA-N 0 0 180.207 0.892 10 0 ACAERN CCCCO[C@@H]1C[C@H](O)[C@H](CO)O1 308229824 573026875 /nfs/dbraw/zinc/02/68/75/573026875.db2.gz SIYUWVDYRJUECE-CIUDSAMLSA-N 0 0 190.239 0.271 10 0 ACAERN COC[C@@H](O)c1ncnn1C(C)C 308227837 573026885 /nfs/dbraw/zinc/02/68/85/573026885.db2.gz RNQQDALRFIESHE-SSDOTTSWSA-N 0 0 185.227 0.539 10 0 ACAERN CCNC(=O)[C@H]1CC=C[C@@H]1O 238255061 573026921 /nfs/dbraw/zinc/02/69/21/573026921.db2.gz LXBSUVZBSKYVKS-BQBZGAKWSA-N 0 0 155.197 0.060 10 0 ACAERN Nc1nn(-c2ccccc2)c(=O)s1 141743238 573026922 /nfs/dbraw/zinc/02/69/22/573026922.db2.gz UYPADXFOBCYOMO-UHFFFAOYSA-N 0 0 193.231 0.876 10 0 ACAERN CC(C)(O)CNc1nc(N)ns1 85428833 573026925 /nfs/dbraw/zinc/02/69/25/573026925.db2.gz MYWPJKRIIQFQBU-UHFFFAOYSA-N 0 0 188.256 0.303 10 0 ACAERN [NH3+][C@@H](Cc1cccc(F)n1)C(=O)[O-] 104574118 573026985 /nfs/dbraw/zinc/02/69/85/573026985.db2.gz IXXUWKPQAPDHCL-LURJTMIESA-N 0 0 184.170 0.175 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1Nc1n[nH]c(N)n1 717062020 573026998 /nfs/dbraw/zinc/02/69/98/573026998.db2.gz GPDBAHLCJFUSDC-JRTVQGFMSA-N 0 0 193.254 0.843 10 0 ACAERN CC(C)c1nc(Cl)nc(NN)n1 104572070 573027049 /nfs/dbraw/zinc/02/70/49/573027049.db2.gz XJNJXXRGNFZWJQ-UHFFFAOYSA-N 0 0 187.634 0.934 10 0 ACAERN COC(=O)N[C@H](C[NH+](C)C)C(C)C 123452111 573027084 /nfs/dbraw/zinc/02/70/84/573027084.db2.gz VGQDRWOKNSKYAP-MRVPVSSYSA-N 0 0 188.271 0.929 10 0 ACAERN O=C(NC1CCCC1)N1CC(O)C1 82403799 573027085 /nfs/dbraw/zinc/02/70/85/573027085.db2.gz KYUOMPCPFJKESY-UHFFFAOYSA-N 0 0 184.239 0.315 10 0 ACAERN CCCc1ncc2[nH]c(=O)[nH]c2n1 238254405 573027117 /nfs/dbraw/zinc/02/71/17/573027117.db2.gz BVLRZLVTHHTYOM-UHFFFAOYSA-N 0 0 178.195 0.599 10 0 ACAERN C[C@H](O)COC(=O)[C@H]1CC[C@H](C)O1 308229364 573027108 /nfs/dbraw/zinc/02/71/08/573027108.db2.gz FZLWRZSHINOEHM-BIIVOSGPSA-N 0 0 188.223 0.478 10 0 ACAERN CC[C@H](CO)Nc1nc(N)ns1 85427645 573027721 /nfs/dbraw/zinc/02/77/21/573027721.db2.gz JIIYOPUYOBRZEB-SCSAIBSYSA-N 0 0 188.256 0.303 10 0 ACAERN C[C@H](O)CCCC(=O)NC[C@H](C)O 308227969 573027727 /nfs/dbraw/zinc/02/77/27/573027727.db2.gz FPKAHKGOSBDEMG-YUMQZZPRSA-N 0 0 189.255 0.035 10 0 ACAERN CN[C@@H](C[C@H](C)O)C(F)(F)F 104573916 573027731 /nfs/dbraw/zinc/02/77/31/573027731.db2.gz FCODZDSNGTZFBJ-WHFBIAKZSA-N 0 0 171.162 0.908 10 0 ACAERN C[C@](O)(CO)Cc1cccc(O)c1 257924597 573027786 /nfs/dbraw/zinc/02/77/86/573027786.db2.gz RXISFKHSHGNWSK-SNVBAGLBSA-N 0 0 182.219 0.678 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc(CO)c1 104574344 573027694 /nfs/dbraw/zinc/02/76/94/573027694.db2.gz USNGPAYEAHWXJF-MRVPVSSYSA-N 0 0 181.191 0.263 10 0 ACAERN C[C@H](O)CCNc1nc(N)ns1 85428809 573027704 /nfs/dbraw/zinc/02/77/04/573027704.db2.gz PASHBNPTMLINEF-BYPYZUCNSA-N 0 0 188.256 0.303 10 0 ACAERN CCN[S@@](=O)C(C)(C)C(C)=O 238248046 573027989 /nfs/dbraw/zinc/02/79/89/573027989.db2.gz CZUKVZABOPOSMO-NSHDSACASA-N 0 0 177.269 0.627 10 0 ACAERN Nc1cnccc1[C@@H]1COCCN1 104575298 573027796 /nfs/dbraw/zinc/02/77/96/573027796.db2.gz ARQKTGGCPXEEKG-VIFPVBQESA-N 0 0 179.223 0.325 10 0 ACAERN CC1(C)O[C@@H](O)CC1=O 198658039 573027827 /nfs/dbraw/zinc/02/78/27/573027827.db2.gz STWWEANWYINSLL-RXMQYKEDSA-N 0 0 130.143 0.073 10 0 ACAERN C[C@@H]1CC[C@H](NN[C@H](C)C(N)=O)C1 308228157 573027873 /nfs/dbraw/zinc/02/78/73/573027873.db2.gz FQOHIPSDXKSPTC-PRJMDXOYSA-N 0 0 185.271 0.143 10 0 ACAERN O=c1cc([C@@H]2COCC[NH2+]2)cc[nH]1 104577863 573028289 /nfs/dbraw/zinc/02/82/89/573028289.db2.gz FEJFQJBBCADOQE-QMMMGPOBSA-N 0 0 180.207 0.448 10 0 ACAERN CC1CCC(c2nnc(N)n2N)CC1 123467747 573027956 /nfs/dbraw/zinc/02/79/56/573027956.db2.gz SCDGBLSRMZGEPW-UHFFFAOYSA-N 0 0 195.270 0.868 10 0 ACAERN Cc1cnc(-n2cncn2)c(N)c1 85426269 573027979 /nfs/dbraw/zinc/02/79/79/573027979.db2.gz KGGBRFSWLYDBEV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN O=c1[nH]c2n[nH]cc2o1 82411515 573028004 /nfs/dbraw/zinc/02/80/04/573028004.db2.gz IPSMOKTXLJFZDC-UHFFFAOYSA-N 0 0 125.087 0.257 10 0 ACAERN CCNC(=O)c1c(N)nc(C)n1CC 238256413 573028045 /nfs/dbraw/zinc/02/80/45/573028045.db2.gz DBBCLBKZVYCLLR-UHFFFAOYSA-N 0 0 196.254 0.543 10 0 ACAERN CCOCCC(=O)NOC 82409883 573028125 /nfs/dbraw/zinc/02/81/25/573028125.db2.gz DWWIMPURTDLIEY-UHFFFAOYSA-N 0 0 147.174 0.091 10 0 ACAERN CCCN(C)c1nc(N)ns1 85437934 573028133 /nfs/dbraw/zinc/02/81/33/573028133.db2.gz IHIPSVQLGGFJDN-UHFFFAOYSA-N 0 0 172.257 0.967 10 0 ACAERN COc1cncnc1NC[C@H](C)CO 308478542 573028189 /nfs/dbraw/zinc/02/81/89/573028189.db2.gz FRYAXDHEBRTFKF-ZETCQYMHSA-N 0 0 197.238 0.526 10 0 ACAERN C[C@@H](O)CCCC(=O)NC[C@@H](C)O 308227960 573028183 /nfs/dbraw/zinc/02/81/83/573028183.db2.gz FPKAHKGOSBDEMG-HTQZYQBOSA-N 0 0 189.255 0.035 10 0 ACAERN CCC[C@](C)(O)C(=O)CO 238256799 573028200 /nfs/dbraw/zinc/02/82/00/573028200.db2.gz KLRXGDULCYIAOM-ZETCQYMHSA-N 0 0 146.186 0.099 10 0 ACAERN CC1=C[C@@H](O)C[C@H]1O 238248444 573028266 /nfs/dbraw/zinc/02/82/66/573028266.db2.gz RSSYMIFMUFBEAL-PHDIDXHHSA-N 0 0 114.144 0.058 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@@H+]1C 82409493 573028283 /nfs/dbraw/zinc/02/82/83/573028283.db2.gz WRRKYLYFPBCVRR-PHDIDXHHSA-N 0 0 143.186 0.411 10 0 ACAERN Cc1c[nH+]c(N(C)CC(=O)[O-])c(N)c1 85425747 573028322 /nfs/dbraw/zinc/02/83/22/573028322.db2.gz DPSOKVIKEYYNOK-UHFFFAOYSA-N 0 0 195.222 0.493 10 0 ACAERN CC1=C[C@@H](O)CC[C@H]1O 238248388 573028310 /nfs/dbraw/zinc/02/83/10/573028310.db2.gz XEDJURNSHAMGQW-NKWVEPMBSA-N 0 0 128.171 0.448 10 0 ACAERN Cc1noc(N2CCC(CO)CC2)n1 113715628 573028390 /nfs/dbraw/zinc/02/83/90/573028390.db2.gz GZOYACZDRZZFKH-UHFFFAOYSA-N 0 0 197.238 0.587 10 0 ACAERN CC1=C[C@@H](O)CC[C@@H]1CO 238248331 573028423 /nfs/dbraw/zinc/02/84/23/573028423.db2.gz IZFNTGGYCAYQTG-SFYZADRCSA-N 0 0 142.198 0.696 10 0 ACAERN CC[C@@H](CO)Nc1nc(N)ns1 85427644 573028490 /nfs/dbraw/zinc/02/84/90/573028490.db2.gz JIIYOPUYOBRZEB-BYPYZUCNSA-N 0 0 188.256 0.303 10 0 ACAERN O=C1C=C(O)[C@@H]2CC[C@H]12 113805621 573028472 /nfs/dbraw/zinc/02/84/72/573028472.db2.gz RUSUJAKXQJRXRZ-SYDPRGILSA-N 0 0 124.139 0.555 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1Nc1n[nH]c(N)n1 717062023 573028524 /nfs/dbraw/zinc/02/85/24/573028524.db2.gz GPDBAHLCJFUSDC-UCROKIRRSA-N 0 0 193.254 0.843 10 0 ACAERN C[C@@H](O)C[C@@H](N)C(F)(F)F 104579692 573028528 /nfs/dbraw/zinc/02/85/28/573028528.db2.gz RGJMKYZMOYWDHO-QWWZWVQMSA-N 0 0 157.135 0.647 10 0 ACAERN CCCC1(C(=O)N2C[C@H](O)CO2)CC1 308477156 573028531 /nfs/dbraw/zinc/02/85/31/573028531.db2.gz FELSZHAGAUXYEF-QMMMGPOBSA-N 0 0 199.250 0.701 10 0 ACAERN COc1ccc(O)cc1[C@H]([NH3+])CO 104577489 573028555 /nfs/dbraw/zinc/02/85/55/573028555.db2.gz XRNVPANERNBCEA-MRVPVSSYSA-N 0 0 183.207 0.393 10 0 ACAERN C[C@H](O)CCCC(=O)NC[C@@H](C)O 308227961 573028563 /nfs/dbraw/zinc/02/85/63/573028563.db2.gz FPKAHKGOSBDEMG-JGVFFNPUSA-N 0 0 189.255 0.035 10 0 ACAERN CC(C)N(C)c1nc(N)ns1 85437860 573028564 /nfs/dbraw/zinc/02/85/64/573028564.db2.gz KQXIQGZKRZMUSE-UHFFFAOYSA-N 0 0 172.257 0.965 10 0 ACAERN C[C@H]([NH3+])C/C=C\C(=O)[O-] 211871671 573028569 /nfs/dbraw/zinc/02/85/69/573028569.db2.gz IDJLEPZZSIFZGI-PSRSYCBASA-N 0 0 129.159 0.365 10 0 ACAERN CC[NH2+]Cc1cn(C)c(C(=O)[O-])n1 258230802 573029161 /nfs/dbraw/zinc/02/91/61/573029161.db2.gz PWYOMBCXIKZJCM-UHFFFAOYSA-N 0 0 183.211 0.228 10 0 ACAERN CC1=C[C@](C)(O)C(=O)[C@@]2(C)O[C@@H]12 238256630 573029184 /nfs/dbraw/zinc/02/91/84/573029184.db2.gz NWJZNPUEAIUQMU-XVYDVKMFSA-N 0 0 168.192 0.424 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)CCC(F)F 308230297 573029202 /nfs/dbraw/zinc/02/92/02/573029202.db2.gz GHCIYOCQKOSMBF-PHDIDXHHSA-N 0 0 195.209 0.917 10 0 ACAERN CCOC(=O)C1=CNC(=O)SC1 238248515 573029214 /nfs/dbraw/zinc/02/92/14/573029214.db2.gz JZGSYBPMRPCJKU-UHFFFAOYSA-N 0 0 187.220 0.890 10 0 ACAERN CC1(C)NC(=O)NC(=O)S1 238256499 573029219 /nfs/dbraw/zinc/02/92/19/573029219.db2.gz AZQMWKXYHGQTFK-UHFFFAOYSA-N 0 0 160.198 0.889 10 0 ACAERN CC1=C[C@@H](O)C[C@@H]1O 238248420 573029231 /nfs/dbraw/zinc/02/92/31/573029231.db2.gz RSSYMIFMUFBEAL-RITPCOANSA-N 0 0 114.144 0.058 10 0 ACAERN CCCC(=O)NC1=CCOC1=O 197974652 573029235 /nfs/dbraw/zinc/02/92/35/573029235.db2.gz OAFCQERETJESOV-UHFFFAOYSA-N 0 0 169.180 0.343 10 0 ACAERN C[C@H](OC(=O)CO)c1ccccn1 308230427 573029333 /nfs/dbraw/zinc/02/93/33/573029333.db2.gz GIBWHIINDNJJEN-ZETCQYMHSA-N 0 0 181.191 0.678 10 0 ACAERN CC1=CC(C)(C)S[C@@H]2[C@H](N)C(=O)N12 238256487 573029351 /nfs/dbraw/zinc/02/93/51/573029351.db2.gz CBEOXSQFOCHTNT-HTRCEHHLSA-N 0 0 198.291 0.911 10 0 ACAERN Cc1ccncc1[C@H](O)c1nc[nH]n1 85441113 573029374 /nfs/dbraw/zinc/02/93/74/573029374.db2.gz CDNDAQGQTLVIIZ-QMMMGPOBSA-N 0 0 190.206 0.590 10 0 ACAERN CC(C)C(=O)OC[C@@H]1CCOCO1 308230330 573029381 /nfs/dbraw/zinc/02/93/81/573029381.db2.gz GHPNXPWICSMKOV-QMMMGPOBSA-N 0 0 188.223 0.949 10 0 ACAERN CCNC(=O)c1cnc(NCC)[nH]1 238256475 573029425 /nfs/dbraw/zinc/02/94/25/573029425.db2.gz OTPXQZCXPKINAK-UHFFFAOYSA-N 0 0 182.227 0.591 10 0 ACAERN CCNc1cncnc1NC 238256560 573029445 /nfs/dbraw/zinc/02/94/45/573029445.db2.gz JEOXLKSCBWKXMI-UHFFFAOYSA-N 0 0 152.201 0.950 10 0 ACAERN CCOC(=O)c1nnc(C(C)(C)[NH3+])[n-]1 85443490 573029458 /nfs/dbraw/zinc/02/94/58/573029458.db2.gz ZSZWEIZMDAMSOU-UHFFFAOYSA-N 0 0 198.226 0.175 10 0 ACAERN CCNC(=O)c1cc(F)cc(N)c1N 238256876 573029535 /nfs/dbraw/zinc/02/95/35/573029535.db2.gz BUORXHLQCZXNHF-UHFFFAOYSA-N 0 0 197.213 0.740 10 0 ACAERN CCCn1c(=O)[nH]c(=O)c2cc[nH]c21 238256192 573029550 /nfs/dbraw/zinc/02/95/50/573029550.db2.gz AIPNPIMBQUPEGA-UHFFFAOYSA-N 0 0 193.206 0.428 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)CCC(F)F 308230303 573029645 /nfs/dbraw/zinc/02/96/45/573029645.db2.gz GHCIYOCQKOSMBF-WDSKDSINSA-N 0 0 195.209 0.917 10 0 ACAERN Cc1c(O)cccc1[C@@H]([NH3+])C(=O)[O-] 104579068 573029574 /nfs/dbraw/zinc/02/95/74/573029574.db2.gz WRPGPNSWYXPZHS-MRVPVSSYSA-N 0 0 181.191 0.785 10 0 ACAERN Cc1ccncc1-n1cnc(N)n1 85441953 573029586 /nfs/dbraw/zinc/02/95/86/573029586.db2.gz IZGUSYIYIBYMPD-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC(=O)CCn1cc(C)cnc1=O 82415968 573029625 /nfs/dbraw/zinc/02/96/25/573029625.db2.gz TVGAQNQSOKXGJF-UHFFFAOYSA-N 0 0 180.207 0.531 10 0 ACAERN C[C@H](SCC1C[NH2+]C1)C(=O)[O-] 85443936 573029637 /nfs/dbraw/zinc/02/96/37/573029637.db2.gz DMSLUFWKGQYHKD-YFKPBYRVSA-N 0 0 175.253 0.412 10 0 ACAERN COc1ccc(C)cc1C(N)N 259314283 573029657 /nfs/dbraw/zinc/02/96/57/573029657.db2.gz KPRSVQXUKPXHDB-UHFFFAOYSA-N 0 0 166.224 0.920 10 0 ACAERN C[C@]([NH3+])(CO)c1ccncc1F 104577384 573029735 /nfs/dbraw/zinc/02/97/35/573029735.db2.gz ZNGYBDNVAIVKQD-QMMMGPOBSA-N 0 0 170.187 0.387 10 0 ACAERN C[C@@]([NH3+])(CO)c1cccc(C=O)n1 104577398 573029749 /nfs/dbraw/zinc/02/97/49/573029749.db2.gz NTXBIWPNQLLIFR-SECBINFHSA-N 0 0 180.207 0.060 10 0 ACAERN CCCn1c(=O)[nH]cc(C)c1=O 238256301 573029771 /nfs/dbraw/zinc/02/97/71/573029771.db2.gz RCKCPEAMKRRAMP-UHFFFAOYSA-N 0 0 168.196 0.255 10 0 ACAERN Cn1nc([C@@]2(C)CCOC2)cc1N 259642493 573029816 /nfs/dbraw/zinc/02/98/16/573029816.db2.gz GUASDPYEYKADAD-VIFPVBQESA-N 0 0 181.239 0.680 10 0 ACAERN C[C@@H]([NH3+])c1cc(O)ccc1N 104577649 573029884 /nfs/dbraw/zinc/02/98/84/573029884.db2.gz CFECDZLFYSGSAZ-RXMQYKEDSA-N 0 0 152.197 0.994 10 0 ACAERN COC(=O)[C@@H](O)[C@H]1CCCOCC1 85446050 573030915 /nfs/dbraw/zinc/03/09/15/573030915.db2.gz NXVSGWYTALTIRD-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)[C@@H]1NC2(CC2)C[C@@H]2C[C@@H]21 257930744 573031458 /nfs/dbraw/zinc/03/14/58/573031458.db2.gz SVTAYWPTYBKFMR-BIIVOSGPSA-N 0 0 181.235 0.690 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cccc(C=O)n1 104577393 573030688 /nfs/dbraw/zinc/03/06/88/573030688.db2.gz XVSNTZCCTVAWJS-MUWHJKNJSA-N 0 0 180.207 0.275 10 0 ACAERN Nc1ccc(O)cc1[C@@H]([NH3+])C(=O)[O-] 104578774 573030478 /nfs/dbraw/zinc/03/04/78/573030478.db2.gz FOZSFRKWOFTJAF-SSDOTTSWSA-N 0 0 182.179 0.059 10 0 ACAERN CC1=C[C@@H](O)C(O)C1=O 238248122 573030512 /nfs/dbraw/zinc/03/05/12/573030512.db2.gz PIOSXJOONKQNAQ-SCSAIBSYSA-N 0 0 128.127 0.635 10 0 ACAERN Cc1cc(N)nn1-c1cnccn1 87969635 573030540 /nfs/dbraw/zinc/03/05/40/573030540.db2.gz CSUSBGRTLMWDLF-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC1(C)NC(=O)CCO1 238256105 573030552 /nfs/dbraw/zinc/03/05/52/573030552.db2.gz GTAFDHFOYUQPOL-UHFFFAOYSA-N 0 0 129.159 0.259 10 0 ACAERN C[C@H]1C[C@H](C(=O)[O-])C[N@@H+]1C 82409492 573030577 /nfs/dbraw/zinc/03/05/77/573030577.db2.gz WRRKYLYFPBCVRR-WDSKDSINSA-N 0 0 143.186 0.411 10 0 ACAERN COc1ccc(O)cc1[C@@H](N)C[NH3+] 104577500 573030601 /nfs/dbraw/zinc/03/06/01/573030601.db2.gz PAYQTXUDPVPABG-QMMMGPOBSA-N 0 0 182.223 0.359 10 0 ACAERN Cc1nc2ncc(C=O)cn2n1 82404924 573030610 /nfs/dbraw/zinc/03/06/10/573030610.db2.gz SUWINJXMISPTBS-UHFFFAOYSA-N 0 0 162.152 0.245 10 0 ACAERN C[C@H](O)C[C@H](N)C(F)(F)F 104579682 573030630 /nfs/dbraw/zinc/03/06/30/573030630.db2.gz RGJMKYZMOYWDHO-IMJSIDKUSA-N 0 0 157.135 0.647 10 0 ACAERN C[C@H](CC(=O)[N-]C#N)[C@H]1CCC[NH2+]C1 87973547 573030644 /nfs/dbraw/zinc/03/06/44/573030644.db2.gz AEGGUADYJWZTOF-BDAKNGLRSA-N 0 0 195.266 0.609 10 0 ACAERN CCc1[nH][nH]c(=O)c1N 82411327 573031466 /nfs/dbraw/zinc/03/14/66/573031466.db2.gz ZJSJHLKMEYURKX-UHFFFAOYSA-N 0 0 127.147 0.260 10 0 ACAERN COC[C@@H](N)c1ncns1 82405498 573030703 /nfs/dbraw/zinc/03/07/03/573030703.db2.gz LVEALMUNPMXRPT-SCSAIBSYSA-N 0 0 159.214 0.184 10 0 ACAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])ccc1N 104579586 573030711 /nfs/dbraw/zinc/03/07/11/573030711.db2.gz BSJFKRFHJCKMTM-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN Cc1nc(N)c2cnoc2n1 82408520 573030720 /nfs/dbraw/zinc/03/07/20/573030720.db2.gz FTIWNFJWLUGZCH-UHFFFAOYSA-N 0 0 150.141 0.508 10 0 ACAERN CCNC(=O)C(=O)NCC(C)(C)C 308230268 573030733 /nfs/dbraw/zinc/03/07/33/573030733.db2.gz OKLHLJSARFDYQF-UHFFFAOYSA-N 0 0 186.255 0.285 10 0 ACAERN CCNc1n[nH]c(C)c1C(=O)OC 238256681 573030743 /nfs/dbraw/zinc/03/07/43/573030743.db2.gz IXHFTEMUVLALKL-UHFFFAOYSA-N 0 0 183.211 0.937 10 0 ACAERN CC(C)c1[nH][nH]c(=O)c1N 82410054 573030748 /nfs/dbraw/zinc/03/07/48/573030748.db2.gz XOWRRHJFJBDMNM-UHFFFAOYSA-N 0 0 141.174 0.821 10 0 ACAERN Cc1ccncc1[C@@H](O)c1nc[nH]n1 85441115 573030764 /nfs/dbraw/zinc/03/07/64/573030764.db2.gz CDNDAQGQTLVIIZ-MRVPVSSYSA-N 0 0 190.206 0.590 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ncccc1N 104577331 573030778 /nfs/dbraw/zinc/03/07/78/573030778.db2.gz VBUTUQBSTPOXPE-FSPLSTOPSA-N 0 0 167.212 0.044 10 0 ACAERN CCCS(=O)(=O)CC1COC1 259315627 573030793 /nfs/dbraw/zinc/03/07/93/573030793.db2.gz VPQBQZJTHPAZFM-UHFFFAOYSA-N 0 0 178.253 0.458 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1ncccc1N 104577334 573030799 /nfs/dbraw/zinc/03/07/99/573030799.db2.gz VBUTUQBSTPOXPE-VDTYLAMSSA-N 0 0 167.212 0.044 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])c1ccc[nH]1 82407119 573030805 /nfs/dbraw/zinc/03/08/05/573030805.db2.gz NANSPXVHZRWOEE-RXMQYKEDSA-N 0 0 154.169 0.142 10 0 ACAERN Cc1nc(N)ccc1[C@@H]([NH3+])[C@@H](C)O 104577885 573030827 /nfs/dbraw/zinc/03/08/27/573030827.db2.gz JYQNRUWNVPKEKB-MUWHJKNJSA-N 0 0 181.239 0.353 10 0 ACAERN CC1=C[C@](C)(O)C(=O)[C@](C)(O)C1 238256639 573030829 /nfs/dbraw/zinc/03/08/29/573030829.db2.gz CPPGOARAKVAYMZ-DTWKUNHWSA-N 0 0 170.208 0.408 10 0 ACAERN Cc1c(C=O)cnn1-c1cnccn1 87969469 573030910 /nfs/dbraw/zinc/03/09/10/573030910.db2.gz GIVMWKGITKNVPO-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)Nc2ncc[nH]2)O1 87969344 573030931 /nfs/dbraw/zinc/03/09/31/573030931.db2.gz YCTIZOZDTMMUMA-RNFRBKRXSA-N 0 0 195.222 0.338 10 0 ACAERN CCOCc1coc(N)n1 258230923 573030947 /nfs/dbraw/zinc/03/09/47/573030947.db2.gz PXSSNLIQIIKZIW-UHFFFAOYSA-N 0 0 142.158 0.793 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ncccc1N 104577340 573030955 /nfs/dbraw/zinc/03/09/55/573030955.db2.gz VBUTUQBSTPOXPE-IYSWYEEDSA-N 0 0 167.212 0.044 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccnc(F)c1 104577302 573030967 /nfs/dbraw/zinc/03/09/67/573030967.db2.gz AUPDDSAMVCPPGS-SVGQVSJJSA-N 0 0 170.187 0.601 10 0 ACAERN C[NH2+][C@@H](C)c1ccc(C(=O)[O-])[nH]1 258526312 573031005 /nfs/dbraw/zinc/03/10/05/573031005.db2.gz MVZMBGLTTDYTGQ-YFKPBYRVSA-N 0 0 168.196 0.993 10 0 ACAERN O=C(Nc1ncc[nH]1)c1cscn1 82419221 573031014 /nfs/dbraw/zinc/03/10/14/573031014.db2.gz INODJZQUKDAKSZ-UHFFFAOYSA-N 0 0 194.219 0.540 10 0 ACAERN CCc1nc(N)n(-c2cnccn2)n1 87969628 573031047 /nfs/dbraw/zinc/03/10/47/573031047.db2.gz DLHSBGWKSFZCTO-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN CCOC(=O)[C@@H](C)c1nc(N)n(C)n1 128398327 573031055 /nfs/dbraw/zinc/03/10/55/573031055.db2.gz CMNRICCTHUDZIJ-YFKPBYRVSA-N 0 0 198.226 0.064 10 0 ACAERN CC[C@H](N)c1nc(N)no1 82409710 573031062 /nfs/dbraw/zinc/03/10/62/573031062.db2.gz IBFINYKPOXVEJN-VKHMYHEASA-N 0 0 142.162 0.062 10 0 ACAERN COC(=O)[C@@H]1NC2(CC2)C[C@H]2C[C@H]21 257930748 573031069 /nfs/dbraw/zinc/03/10/69/573031069.db2.gz SVTAYWPTYBKFMR-BWZBUEFSSA-N 0 0 181.235 0.690 10 0 ACAERN CC1=CC(C)(C)S[C@H]2[C@@H](N)C(=O)N12 238256493 573031076 /nfs/dbraw/zinc/03/10/76/573031076.db2.gz CBEOXSQFOCHTNT-XPUUQOCRSA-N 0 0 198.291 0.911 10 0 ACAERN COC(=O)[C@@H](O)C1CCSCC1 85445488 573031077 /nfs/dbraw/zinc/03/10/77/573031077.db2.gz DVUBZDOPRZKRHQ-ZETCQYMHSA-N 0 0 190.264 0.664 10 0 ACAERN CCC[C@@H](O)[C@@H](C)C(=O)NC 238256809 573031101 /nfs/dbraw/zinc/03/11/01/573031101.db2.gz ZNFOUKYWTNBELC-RNFRBKRXSA-N 0 0 159.229 0.530 10 0 ACAERN Cc1nc(N)ccc1[C@H]([NH3+])[C@@H](C)O 104577883 573031113 /nfs/dbraw/zinc/03/11/13/573031113.db2.gz JYQNRUWNVPKEKB-HZGVNTEJSA-N 0 0 181.239 0.353 10 0 ACAERN C[C@H](CC(=O)[N-]C#N)[C@@H]1CCC[NH2+]C1 87973545 573031122 /nfs/dbraw/zinc/03/11/22/573031122.db2.gz AEGGUADYJWZTOF-RKDXNWHRSA-N 0 0 195.266 0.609 10 0 ACAERN CCC(=O)C(C)(C)[NH3+] 82411726 573031131 /nfs/dbraw/zinc/03/11/31/573031131.db2.gz OVUGUXAGSGDBNN-UHFFFAOYSA-N 0 0 115.176 0.703 10 0 ACAERN O=C1C=C(O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]12 113759159 573031138 /nfs/dbraw/zinc/03/11/38/573031138.db2.gz MOVSEOQLZFRDER-SPJNRGJMSA-N 0 0 164.160 0.098 10 0 ACAERN Cc1c(N)cnn1-c1cnccn1 87969593 573031142 /nfs/dbraw/zinc/03/11/42/573031142.db2.gz YQOMEHWDHJLGNL-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN O=Cc1cc2n(c(=O)c1)CCCC2 257931827 573031152 /nfs/dbraw/zinc/03/11/52/573031152.db2.gz SWYPAJCXOPPYHG-UHFFFAOYSA-N 0 0 177.203 0.997 10 0 ACAERN CCNC(=O)/N=c1/sccn1C 238256213 573031158 /nfs/dbraw/zinc/03/11/58/573031158.db2.gz DUZHKOFKCXXPMH-VQHVLOKHSA-N 0 0 185.252 0.717 10 0 ACAERN CCNc1n[nH]c(NCC)n1 238256702 573031184 /nfs/dbraw/zinc/03/11/84/573031184.db2.gz CWHPMYUXMKCWMU-UHFFFAOYSA-N 0 0 155.205 0.668 10 0 ACAERN C[NH2+]Cc1ncc(C(=O)[O-])n1C(C)C 257931742 573031328 /nfs/dbraw/zinc/03/13/28/573031328.db2.gz TWTXXMZZBIAERL-UHFFFAOYSA-N 0 0 197.238 0.882 10 0 ACAERN Nc1cncc([C@H]2COCCN2)c1 104579430 573031334 /nfs/dbraw/zinc/03/13/34/573031334.db2.gz UFQPNBCBWGXTLP-SECBINFHSA-N 0 0 179.223 0.325 10 0 ACAERN Cc1nc(C)c2ccc(=O)[nH]c2n1 104578797 573031236 /nfs/dbraw/zinc/03/12/36/573031236.db2.gz HCPWFBPLGLXDIU-UHFFFAOYSA-N 0 0 175.191 0.935 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccnc(F)c1 104577291 573031253 /nfs/dbraw/zinc/03/12/53/573031253.db2.gz AUPDDSAMVCPPGS-XNCJUZBTSA-N 0 0 170.187 0.601 10 0 ACAERN C[C@@H](C(=O)[O-])[C@]1(F)CCC[NH2+]C1 257930826 573031264 /nfs/dbraw/zinc/03/12/64/573031264.db2.gz SWPRPAYLZRJUIM-XPUUQOCRSA-N 0 0 175.203 0.799 10 0 ACAERN CC1(C)NC(=O)C[C@]2(C)C[C@H](O)[C@H]12 238256255 573031267 /nfs/dbraw/zinc/03/12/67/573031267.db2.gz WFXMKMXNMCKILO-IONOHQLYSA-N 0 0 183.251 0.672 10 0 ACAERN Cn1nc(C[C@@H]2CCCO2)cc1C=O 259315645 573031307 /nfs/dbraw/zinc/03/13/07/573031307.db2.gz RNRSWDNXSGGRDK-JTQLQIEISA-N 0 0 194.234 0.954 10 0 ACAERN CC1=C[C@@H](O)CC[C@H]1CO 238248374 573031308 /nfs/dbraw/zinc/03/13/08/573031308.db2.gz IZFNTGGYCAYQTG-YUMQZZPRSA-N 0 0 142.198 0.696 10 0 ACAERN NC1=CN=C2SC=NN2C1 82407056 573031372 /nfs/dbraw/zinc/03/13/72/573031372.db2.gz LGPBADRVCSXBGX-UHFFFAOYSA-N 0 0 154.198 0.148 10 0 ACAERN CCNc1nc(=O)n(C)cc1CC 238256857 573031375 /nfs/dbraw/zinc/03/13/75/573031375.db2.gz JOXQLVHBYJOXQZ-UHFFFAOYSA-N 0 0 181.239 0.775 10 0 ACAERN Cc1cc(=O)c(C(N)=S)c(C)[nH]1 87975227 573031378 /nfs/dbraw/zinc/03/13/78/573031378.db2.gz AOSCVNCTFKASOC-UHFFFAOYSA-N 0 0 182.248 0.626 10 0 ACAERN Cc1sc(=O)n(C[C@@H](C)O)c1C 82425410 573031384 /nfs/dbraw/zinc/03/13/84/573031384.db2.gz RLYZLUWXDYTUOC-RXMQYKEDSA-N 0 0 187.264 0.907 10 0 ACAERN CN(C)Cc1nc(N)cn1C 257931906 573031400 /nfs/dbraw/zinc/03/14/00/573031400.db2.gz TYTWCZMGCAFFNP-UHFFFAOYSA-N 0 0 154.217 0.064 10 0 ACAERN CCOCCC(=O)Nc1ncc[nH]1 82410221 573031419 /nfs/dbraw/zinc/03/14/19/573031419.db2.gz HSZJXIMELSMBPI-UHFFFAOYSA-N 0 0 183.211 0.197 10 0 ACAERN CC1(C)NC(=O)C[C@]2(C)C[C@@H](O)[C@H]12 238256245 573031420 /nfs/dbraw/zinc/03/14/20/573031420.db2.gz WFXMKMXNMCKILO-YNEQXMIYSA-N 0 0 183.251 0.672 10 0 ACAERN Nc1cc(C(=O)N2CCCC2)on1 257931029 573031428 /nfs/dbraw/zinc/03/14/28/573031428.db2.gz PBOGFTSNYURGHI-UHFFFAOYSA-N 0 0 181.195 0.493 10 0 ACAERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(N)c1 104579634 573031432 /nfs/dbraw/zinc/03/14/32/573031432.db2.gz OFXBGYHHMOKVGB-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN C[C@@H](CC(=O)[N-]C#N)[C@H]1CCC[NH2+]C1 87973546 573031433 /nfs/dbraw/zinc/03/14/33/573031433.db2.gz AEGGUADYJWZTOF-IUCAKERBSA-N 0 0 195.266 0.609 10 0 ACAERN CCC[C@H]1NC(=O)C2=CCCN2C1=O 238248381 573031723 /nfs/dbraw/zinc/03/17/23/573031723.db2.gz VEAYDNVMHNPYTB-SSDOTTSWSA-N 0 0 194.234 0.401 10 0 ACAERN Nc1cnoc1-c1cnoc1 82408271 573031696 /nfs/dbraw/zinc/03/16/96/573031696.db2.gz QGCLHTPIAJRXJV-UHFFFAOYSA-N 0 0 151.125 0.912 10 0 ACAERN Cc1c(C=O)cccc1C(N)=O 224484053 573031717 /nfs/dbraw/zinc/03/17/17/573031717.db2.gz CDVZCSJSPGXLCZ-UHFFFAOYSA-N 0 0 163.176 0.906 10 0 ACAERN COCC[C@@H](C)[C@H](O)C(=O)OC 85445676 573031731 /nfs/dbraw/zinc/03/17/31/573031731.db2.gz WSNUKDMDSFIKDQ-RQJHMYQMSA-N 0 0 176.212 0.193 10 0 ACAERN CCc1cc(N)nn1-c1cnccn1 87969636 573031735 /nfs/dbraw/zinc/03/17/35/573031735.db2.gz OXYGWKMBIWLRGB-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN COC(=O)Cc1ncc(C)c(C)n1 257931881 573031746 /nfs/dbraw/zinc/03/17/46/573031746.db2.gz SYKNMTNOSLEGTF-UHFFFAOYSA-N 0 0 180.207 0.809 10 0 ACAERN C[C@H]([NH3+])c1cc(O)ccc1N 104577647 573032270 /nfs/dbraw/zinc/03/22/70/573032270.db2.gz CFECDZLFYSGSAZ-YFKPBYRVSA-N 0 0 152.197 0.994 10 0 ACAERN COC(=O)[C@H](O)[C@H]1CCCOCC1 85446049 573031825 /nfs/dbraw/zinc/03/18/25/573031825.db2.gz NXVSGWYTALTIRD-JGVFFNPUSA-N 0 0 188.223 0.337 10 0 ACAERN Cc1cc2nc(N)nc(N)c2c(C)n1 87975768 573031848 /nfs/dbraw/zinc/03/18/48/573031848.db2.gz ZZVMGQNUOWSXJV-UHFFFAOYSA-N 0 0 189.222 0.806 10 0 ACAERN [NH3+][C@@H](Cc1ccnc(F)c1)C(=O)[O-] 104577319 573031880 /nfs/dbraw/zinc/03/18/80/573031880.db2.gz AEAJWSPHEXXKSO-LURJTMIESA-N 0 0 184.170 0.175 10 0 ACAERN C[C@@H]1C=C[C@H]([NH3+])[C@H](C(=O)[O-])C1 141786729 573031888 /nfs/dbraw/zinc/03/18/88/573031888.db2.gz BHRGPPNQHPHIFT-QYNIQEEDSA-N 0 0 155.197 0.611 10 0 ACAERN Cc1nn(-c2cnccn2)c(N)c1C 87969569 573031916 /nfs/dbraw/zinc/03/19/16/573031916.db2.gz BGUFDVHRYKKSKM-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1ccc(C(=O)CN)o1 82410567 573031921 /nfs/dbraw/zinc/03/19/21/573031921.db2.gz QLMLZXZDJCRTSV-UHFFFAOYSA-N 0 0 139.154 0.729 10 0 ACAERN Nc1ccc2nc(CCCO)nn2c1 257931362 573031922 /nfs/dbraw/zinc/03/19/22/573031922.db2.gz KUVGMCUYZMLWJQ-UHFFFAOYSA-N 0 0 192.222 0.236 10 0 ACAERN COC(=O)[C@H](O)[C@@H](C)C(C)C 85445650 573031924 /nfs/dbraw/zinc/03/19/24/573031924.db2.gz HFCMHVNYABKXCA-NKWVEPMBSA-N 0 0 160.213 0.812 10 0 ACAERN Cc1ccnn1-c1cnccn1 87969592 573031941 /nfs/dbraw/zinc/03/19/41/573031941.db2.gz NDYHGLWBZUTOMY-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CCCS(=O)(=O)CNCC 259315570 573031949 /nfs/dbraw/zinc/03/19/49/573031949.db2.gz VOULEVSFUDFFFF-UHFFFAOYSA-N 0 0 165.258 0.378 10 0 ACAERN CC1(C[NH2+]C/C=C/C(=O)[O-])COC1 232803304 573031973 /nfs/dbraw/zinc/03/19/73/573031973.db2.gz ZNZGIIJMIPVZIC-NSCUHMNNSA-N 0 0 185.223 0.253 10 0 ACAERN NC(=O)NC(=O)C=Cc1ccco1 45335068 573032047 /nfs/dbraw/zinc/03/20/47/573032047.db2.gz OQDFNZKTCBYWQZ-ONEGZZNKSA-N 0 0 180.163 0.902 10 0 ACAERN Cc1ccncc1[C@@H](N)c1nc[nH]n1 85441762 573032049 /nfs/dbraw/zinc/03/20/49/573032049.db2.gz GNMXBANLZRMZQP-MRVPVSSYSA-N 0 0 189.222 0.556 10 0 ACAERN CON(C)C(=O)C[C@H](O)[C@@H]1C[C@@H]1C 308236640 573032099 /nfs/dbraw/zinc/03/20/99/573032099.db2.gz WHVPIFDYYSOYBG-RNJXMRFFSA-N 0 0 187.239 0.413 10 0 ACAERN CC[N@@H+]1CC[C@@H](/C=C\C(=O)[O-])C1 258230264 573032104 /nfs/dbraw/zinc/03/21/04/573032104.db2.gz PLBOKFLLTOEINF-TUUFMJSCSA-N 0 0 169.224 0.969 10 0 ACAERN Nc1cnc2cc(CO)ccc2n1 257931977 573032123 /nfs/dbraw/zinc/03/21/23/573032123.db2.gz TUQLTCGZBCRYHM-UHFFFAOYSA-N 0 0 175.191 0.704 10 0 ACAERN CC(C)(C(=O)[O-])[C@@]1(F)CC[NH2+]C1 257930762 573032165 /nfs/dbraw/zinc/03/21/65/573032165.db2.gz SVTBPDWNWSFKAQ-MRVPVSSYSA-N 0 0 175.203 0.799 10 0 ACAERN N[C@@H](c1c[nH]cn1)C(F)(F)F 104580222 573032191 /nfs/dbraw/zinc/03/21/91/573032191.db2.gz XLDOKZBWCBOXRZ-BYPYZUCNSA-N 0 0 165.118 0.972 10 0 ACAERN COC(=O)[C@@H](O)[C@@H](C)C(C)C 85445646 573032205 /nfs/dbraw/zinc/03/22/05/573032205.db2.gz HFCMHVNYABKXCA-BQBZGAKWSA-N 0 0 160.213 0.812 10 0 ACAERN Nc1cc([C@H]2COCCN2)ccn1 104578961 573032223 /nfs/dbraw/zinc/03/22/23/573032223.db2.gz BTCXCOOISWHEAH-MRVPVSSYSA-N 0 0 179.223 0.325 10 0 ACAERN C[C@@](O)(CON)c1cccc(O)c1 257931859 573032242 /nfs/dbraw/zinc/03/22/42/573032242.db2.gz SXNFFQPLCNULCN-SECBINFHSA-N 0 0 183.207 0.490 10 0 ACAERN OC[C@@H]1CCCOCC1 82411080 573032287 /nfs/dbraw/zinc/03/22/87/573032287.db2.gz KCBZEQIKCZEMMW-SSDOTTSWSA-N 0 0 130.187 0.795 10 0 ACAERN CCCN1C(=O)C[C@H](C)CNC1=O 87982457 573032314 /nfs/dbraw/zinc/03/23/14/573032314.db2.gz YBOLESXIHBFKKO-ZETCQYMHSA-N 0 0 184.239 0.974 10 0 ACAERN CN(C)Cc1nc(N)cs1 82405902 573032330 /nfs/dbraw/zinc/03/23/30/573032330.db2.gz YGRILSACFGHIPQ-UHFFFAOYSA-N 0 0 157.242 0.787 10 0 ACAERN Cc1cc(N)nn1CCC[C@@H](C)O 379393970 573032491 /nfs/dbraw/zinc/03/24/91/573032491.db2.gz WDJXJGSOQOWVTM-MRVPVSSYSA-N 0 0 183.255 0.765 10 0 ACAERN CON(C)C(=O)C[C@H](O)[C@H]1C[C@H]1C 308236634 573032507 /nfs/dbraw/zinc/03/25/07/573032507.db2.gz WHVPIFDYYSOYBG-CSMHCCOUSA-N 0 0 187.239 0.413 10 0 ACAERN Nc1ncc(-n2cccn2)o1 82408514 573032513 /nfs/dbraw/zinc/03/25/13/573032513.db2.gz JTRNPHTZBCSLCF-UHFFFAOYSA-N 0 0 150.141 0.443 10 0 ACAERN Cc1ccc(CO)c(CO)c1O 113730306 573032531 /nfs/dbraw/zinc/03/25/31/573032531.db2.gz QREHRNXZYVQAEZ-UHFFFAOYSA-N 0 0 168.192 0.685 10 0 ACAERN Cc1sc(=O)n(C[C@H](C)O)c1C 82425411 573032541 /nfs/dbraw/zinc/03/25/41/573032541.db2.gz RLYZLUWXDYTUOC-YFKPBYRVSA-N 0 0 187.264 0.907 10 0 ACAERN CCc1ncnc(N)c1C 82410764 573032551 /nfs/dbraw/zinc/03/25/51/573032551.db2.gz YOBJJLTVQDPOSS-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN Cc1nc2c(c(=O)[nH]1)SCCN2 141820905 573032562 /nfs/dbraw/zinc/03/25/62/573032562.db2.gz NKSCQTFTHMJRJZ-UHFFFAOYSA-N 0 0 183.236 0.596 10 0 ACAERN Cc1c(CO)ccc(O)c1CO 113814765 573032638 /nfs/dbraw/zinc/03/26/38/573032638.db2.gz HTSBTVKKPNTQFX-UHFFFAOYSA-N 0 0 168.192 0.685 10 0 ACAERN CC(C)(C)CN1C(=O)OC[C@H]1CO 257931512 573032640 /nfs/dbraw/zinc/03/26/40/573032640.db2.gz BNVFADAIROYHLZ-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN Nc1cc[nH]c(=S)c1N 113791056 573032654 /nfs/dbraw/zinc/03/26/54/573032654.db2.gz FGMRLHBTJGXABZ-UHFFFAOYSA-N 0 0 141.199 0.535 10 0 ACAERN O=C1CC2(CCCC2)NN1CCO 257931892 573032655 /nfs/dbraw/zinc/03/26/55/573032655.db2.gz SYSRQOHZPAKMIO-UHFFFAOYSA-N 0 0 184.239 0.028 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1Nc1n[nH]c(N)n1 717062017 573032712 /nfs/dbraw/zinc/03/27/12/573032712.db2.gz GPDBAHLCJFUSDC-BWBBJGPYSA-N 0 0 193.254 0.843 10 0 ACAERN CC(C)Cc1cnnc(CCO)n1 257930793 573032714 /nfs/dbraw/zinc/03/27/14/573032714.db2.gz SWIILDWOMGQENH-UHFFFAOYSA-N 0 0 181.239 0.605 10 0 ACAERN Cc1cc(C)c([C@](C)([NH3+])C(=O)[O-])[nH]1 104579868 573032722 /nfs/dbraw/zinc/03/27/22/573032722.db2.gz AEIJKXNXMNQYBY-VIFPVBQESA-N 0 0 182.223 0.890 10 0 ACAERN CC1(C)C=C[C@@H](O)[C@@H](O)C1 238249446 573032741 /nfs/dbraw/zinc/03/27/41/573032741.db2.gz QWZRCJYDIPWZQO-RQJHMYQMSA-N 0 0 142.198 0.694 10 0 ACAERN Cc1cnc(N)c([C@@H]([NH3+])[C@H](C)O)c1 104577878 573032746 /nfs/dbraw/zinc/03/27/46/573032746.db2.gz OMUZSQYHJBSFAP-XPUUQOCRSA-N 0 0 181.239 0.353 10 0 ACAERN CC(C)(C)c1nc(C(=O)[O-])c(C[NH3+])[nH]1 257931449 573033292 /nfs/dbraw/zinc/03/32/92/573033292.db2.gz BMQWREUEOPFAAB-UHFFFAOYSA-N 0 0 197.238 0.864 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@]1(F)CCC[NH2+]C1 257930821 573032786 /nfs/dbraw/zinc/03/27/86/573032786.db2.gz SWPRPAYLZRJUIM-POYBYMJQSA-N 0 0 175.203 0.799 10 0 ACAERN NC(=O)CC1Oc2ccccc2O1 113760837 573032792 /nfs/dbraw/zinc/03/27/92/573032792.db2.gz UGOVTQOFFDSKAQ-UHFFFAOYSA-N 0 0 179.175 0.659 10 0 ACAERN CCOCCN(C)C(N)=S 87976741 573032793 /nfs/dbraw/zinc/03/27/93/573032793.db2.gz ZXQJQHGMGMYWFA-UHFFFAOYSA-N 0 0 162.258 0.198 10 0 ACAERN Cc1nc(N)c2c(n1)CCN2C 82404242 573032798 /nfs/dbraw/zinc/03/27/98/573032798.db2.gz HYTSLRGVVFFBSY-UHFFFAOYSA-N 0 0 164.212 0.360 10 0 ACAERN CC1=C[C@@H](O)[C@H](O)CC1 238248917 573032816 /nfs/dbraw/zinc/03/28/16/573032816.db2.gz XBJFJPIPUOYABO-RNFRBKRXSA-N 0 0 128.171 0.448 10 0 ACAERN O=c1cc([C@H]2COCC[NH2+]2)cc[nH]1 104577866 573032819 /nfs/dbraw/zinc/03/28/19/573032819.db2.gz FEJFQJBBCADOQE-MRVPVSSYSA-N 0 0 180.207 0.448 10 0 ACAERN Cc1nc(N)ccc1[C@@H]([NH3+])[C@H](C)O 104577890 573032848 /nfs/dbraw/zinc/03/28/48/573032848.db2.gz JYQNRUWNVPKEKB-RCOVLWMOSA-N 0 0 181.239 0.353 10 0 ACAERN CC(C)(C(=O)[O-])[C@]1(F)CC[NH2+]C1 257930765 573032860 /nfs/dbraw/zinc/03/28/60/573032860.db2.gz SVTBPDWNWSFKAQ-QMMMGPOBSA-N 0 0 175.203 0.799 10 0 ACAERN Nc1scnc1CNC1CC1 257931066 573032910 /nfs/dbraw/zinc/03/29/10/573032910.db2.gz PECXUIRXKLIOCW-UHFFFAOYSA-N 0 0 169.253 0.977 10 0 ACAERN CC[N@@H+]1CC[C@H](/C=C\C(=O)[O-])C1 258230266 573032927 /nfs/dbraw/zinc/03/29/27/573032927.db2.gz PLBOKFLLTOEINF-VEMNSZJBSA-N 0 0 169.224 0.969 10 0 ACAERN CC[C@@H](C)CN1CN[C@H](C)C1=O 123475264 573032957 /nfs/dbraw/zinc/03/29/57/573032957.db2.gz SZVSDBJVNZEQET-HTQZYQBOSA-N 0 0 170.256 0.810 10 0 ACAERN CC(C)[NH2+]Cc1cc(C(=O)[O-])on1 257931100 573032961 /nfs/dbraw/zinc/03/29/61/573032961.db2.gz PFYWHLQWOHJVRW-UHFFFAOYSA-N 0 0 184.195 0.871 10 0 ACAERN Nc1cnnc([C@@H]2CCCO2)c1 259313403 573032966 /nfs/dbraw/zinc/03/29/66/573032966.db2.gz DFGUYVCHYZFYJF-QMMMGPOBSA-N 0 0 165.196 0.910 10 0 ACAERN CCOC(=O)c1nnc2n1CCCC2 87978495 573033614 /nfs/dbraw/zinc/03/36/14/573033614.db2.gz IHFSUDJYARAEHB-UHFFFAOYSA-N 0 0 195.222 0.791 10 0 ACAERN Nc1coc(N2CCOCC2)n1 257931937 573033005 /nfs/dbraw/zinc/03/30/05/573033005.db2.gz TZMRPICEHJYFJH-UHFFFAOYSA-N 0 0 169.184 0.093 10 0 ACAERN C[C@](O)(CNN)c1ccc(O)cc1 257931995 573033011 /nfs/dbraw/zinc/03/30/11/573033011.db2.gz TVDHINHONRGRLH-VIFPVBQESA-N 0 0 182.223 0.063 10 0 ACAERN C/C=C(\C[NH2+]C)C(=O)[O-] 211932730 573033618 /nfs/dbraw/zinc/03/36/18/573033618.db2.gz OKLLOCDNOVQDOW-HWKANZROSA-N 0 0 129.159 0.237 10 0 ACAERN O=c1[nH]cccc1[C@H]1COCCN1 104578422 573033123 /nfs/dbraw/zinc/03/31/23/573033123.db2.gz XGHUFJFVWKXQCP-MRVPVSSYSA-N 0 0 180.207 0.448 10 0 ACAERN COC(=O)[C@H](O)[C@@H]1CCCOCC1 85446044 573033211 /nfs/dbraw/zinc/03/32/11/573033211.db2.gz NXVSGWYTALTIRD-HTQZYQBOSA-N 0 0 188.223 0.337 10 0 ACAERN [NH3+]C1(CCCn2cc([O-])cn2)CC1 257932019 573033154 /nfs/dbraw/zinc/03/31/54/573033154.db2.gz TVKAXUCXOQWZMA-UHFFFAOYSA-N 0 0 181.239 0.860 10 0 ACAERN OC[C@H]1CCCOCC1 82411079 573033162 /nfs/dbraw/zinc/03/31/62/573033162.db2.gz KCBZEQIKCZEMMW-ZETCQYMHSA-N 0 0 130.187 0.795 10 0 ACAERN C[C@]([NH3+])(CO)c1ccnc(F)c1 104577312 573033172 /nfs/dbraw/zinc/03/31/72/573033172.db2.gz QJSQXLBZZJPENX-QMMMGPOBSA-N 0 0 170.187 0.387 10 0 ACAERN CCn1nc2c(c1C=O)COCC2 257931867 573033184 /nfs/dbraw/zinc/03/31/84/573033184.db2.gz SYCDTIZUQVTYQW-UHFFFAOYSA-N 0 0 180.207 0.788 10 0 ACAERN CC[C@H](C)CN1CN[C@H](C)C1=O 123475464 573033186 /nfs/dbraw/zinc/03/31/86/573033186.db2.gz SZVSDBJVNZEQET-JGVFFNPUSA-N 0 0 170.256 0.810 10 0 ACAERN CCOC(=O)[C@@H](N)c1cc(C)ncn1 259597790 573033199 /nfs/dbraw/zinc/03/31/99/573033199.db2.gz CMSBNEMAOBQINE-QMMMGPOBSA-N 0 0 195.222 0.348 10 0 ACAERN Cc1cnc(N)c([C@H]([NH3+])[C@H](C)O)c1 104577877 573033237 /nfs/dbraw/zinc/03/32/37/573033237.db2.gz OMUZSQYHJBSFAP-POYBYMJQSA-N 0 0 181.239 0.353 10 0 ACAERN CCOC(=O)C1=CO[C@H](O)CC1 238248782 573033244 /nfs/dbraw/zinc/03/32/44/573033244.db2.gz VSZHETMRTGERQW-ZETCQYMHSA-N 0 0 172.180 0.562 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1cccc(C=O)n1 104577395 573033253 /nfs/dbraw/zinc/03/32/53/573033253.db2.gz XVSNTZCCTVAWJS-IMTBSYHQSA-N 0 0 180.207 0.275 10 0 ACAERN Cc1cc(C)c([C@@](C)([NH3+])C(=O)[O-])[nH]1 104579872 573033277 /nfs/dbraw/zinc/03/32/77/573033277.db2.gz AEIJKXNXMNQYBY-SECBINFHSA-N 0 0 182.223 0.890 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)Nc2ncc[nH]2)O1 87969347 573033283 /nfs/dbraw/zinc/03/32/83/573033283.db2.gz YCTIZOZDTMMUMA-RQJHMYQMSA-N 0 0 195.222 0.338 10 0 ACAERN CC1(C)C=C[C@H](O)[C@@H](O)C1 238249125 573033291 /nfs/dbraw/zinc/03/32/91/573033291.db2.gz QWZRCJYDIPWZQO-BQBZGAKWSA-N 0 0 142.198 0.694 10 0 ACAERN CCCNc1[nH]c(=O)nc(N)c1N=O 238248762 573033623 /nfs/dbraw/zinc/03/36/23/573033623.db2.gz BNSZKIXFEXGYCK-UHFFFAOYSA-N 0 0 197.198 0.572 10 0 ACAERN CCONCCCCO 82416882 573033299 /nfs/dbraw/zinc/03/32/99/573033299.db2.gz NTGFWMPEYQVAFF-UHFFFAOYSA-N 0 0 133.191 0.300 10 0 ACAERN CCCC[C@H]1SCC(=O)NC1=O 238249211 573033310 /nfs/dbraw/zinc/03/33/10/573033310.db2.gz SMIAJTIMYJOVEF-ZCFIWIBFSA-N 0 0 187.264 0.935 10 0 ACAERN CCOC(=O)[C@H]1NCc2cnoc21 259597769 573033343 /nfs/dbraw/zinc/03/33/43/573033343.db2.gz CMCKOPJBOUVGRA-LURJTMIESA-N 0 0 182.179 0.382 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cccc(C=O)n1 104577389 573033355 /nfs/dbraw/zinc/03/33/55/573033355.db2.gz XVSNTZCCTVAWJS-RCOVLWMOSA-N 0 0 180.207 0.275 10 0 ACAERN CCOC(=O)[C@H](N)c1cc(C)ncn1 259597788 573033377 /nfs/dbraw/zinc/03/33/77/573033377.db2.gz CMSBNEMAOBQINE-MRVPVSSYSA-N 0 0 195.222 0.348 10 0 ACAERN CCOC(=O)C1=NOC(C)(C)[C@H]1O 238249489 573033408 /nfs/dbraw/zinc/03/34/08/573033408.db2.gz MXOKOJZTESKZET-LURJTMIESA-N 0 0 187.195 0.075 10 0 ACAERN CCN(C)C(=O)N[C@@H](CO)C1CC1 308235381 573033430 /nfs/dbraw/zinc/03/34/30/573033430.db2.gz QSEDHYDSHSVHAL-QMMMGPOBSA-N 0 0 186.255 0.419 10 0 ACAERN COC(=O)[C@H](O)c1c[nH]c(C)c1 259597855 573033441 /nfs/dbraw/zinc/03/34/41/573033441.db2.gz CNLRGMKOEHCSRR-SSDOTTSWSA-N 0 0 169.180 0.530 10 0 ACAERN C[C@@]([NH3+])(CO)c1ccncc1F 104577380 573033467 /nfs/dbraw/zinc/03/34/67/573033467.db2.gz ZNGYBDNVAIVKQD-MRVPVSSYSA-N 0 0 170.187 0.387 10 0 ACAERN CC1(C)NC(=O)[C@]2(CC=C[C@H](O)C2)O1 238249713 573033510 /nfs/dbraw/zinc/03/35/10/573033510.db2.gz WLBZTUPYZGXEQV-OIBJUYFYSA-N 0 0 197.234 0.319 10 0 ACAERN CON(C)C(=O)C[C@H](O)[C@@H]1C[C@H]1C 308236638 573033514 /nfs/dbraw/zinc/03/35/14/573033514.db2.gz WHVPIFDYYSOYBG-PRJMDXOYSA-N 0 0 187.239 0.413 10 0 ACAERN CN1C(=O)[C@@](C)(CO)c2ccccc21 141784652 573033541 /nfs/dbraw/zinc/03/35/41/573033541.db2.gz QOIAGHZMCYOZIB-NSHDSACASA-N 0 0 191.230 0.913 10 0 ACAERN CC1=C[C@@H](O)[C@@H](O)CC1 238248634 573033559 /nfs/dbraw/zinc/03/35/59/573033559.db2.gz XBJFJPIPUOYABO-NKWVEPMBSA-N 0 0 128.171 0.448 10 0 ACAERN O=C1CCC(=O)C12CCC[C@H](O)C2 141795154 573033576 /nfs/dbraw/zinc/03/35/76/573033576.db2.gz RDUKKNMJYHVJJS-ZETCQYMHSA-N 0 0 182.219 0.840 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)N[C@@H](C)CO 308235287 573033587 /nfs/dbraw/zinc/03/35/87/573033587.db2.gz QPTTXPSDWXFOJA-BIIVOSGPSA-N 0 0 186.255 0.465 10 0 ACAERN Nc1c(Cl)cnn1-c1cnccn1 87969567 573033595 /nfs/dbraw/zinc/03/35/95/573033595.db2.gz OMIGXDCPERNSHK-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1c(F)cccc1[C@@H]([NH3+])C(=O)[O-] 104578146 573033640 /nfs/dbraw/zinc/03/36/40/573033640.db2.gz JVPLEOHACQVSOQ-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN CC1(C)NC(=O)[C@]2(CC=C[C@@H](O)C2)O1 238249699 573033649 /nfs/dbraw/zinc/03/36/49/573033649.db2.gz WLBZTUPYZGXEQV-GMSGAONNSA-N 0 0 197.234 0.319 10 0 ACAERN Cc1cnc(N)c([C@@H]([NH3+])[C@@H](C)O)c1 104577873 573033658 /nfs/dbraw/zinc/03/36/58/573033658.db2.gz OMUZSQYHJBSFAP-SVRRBLITSA-N 0 0 181.239 0.353 10 0 ACAERN CCCC(=O)NCC(=O)OCCF 308234894 573033700 /nfs/dbraw/zinc/03/37/00/573033700.db2.gz QJZBWTDGERMBOL-UHFFFAOYSA-N 0 0 191.202 0.415 10 0 ACAERN CON(C)C(=O)C[C@H](O)[C@H]1C[C@@H]1C 308236635 573033717 /nfs/dbraw/zinc/03/37/17/573033717.db2.gz WHVPIFDYYSOYBG-FXQIFTODSA-N 0 0 187.239 0.413 10 0 ACAERN CCOC(=O)[C@H](C)c1[nH]nnc1C 259597838 573033733 /nfs/dbraw/zinc/03/37/33/573033733.db2.gz CNFPQDCRIDMVJK-RXMQYKEDSA-N 0 0 183.211 0.780 10 0 ACAERN CC1=NN(c2cnccn2)C(C)C1=O 87969680 573033753 /nfs/dbraw/zinc/03/37/53/573033753.db2.gz AANUIDHVHYWJAB-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN COC(=O)[C@@H](O)[C@@H]1CCCOCC1 85446046 573033803 /nfs/dbraw/zinc/03/38/03/573033803.db2.gz NXVSGWYTALTIRD-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)Cc1nnc2n1CCCC2 87978482 573033823 /nfs/dbraw/zinc/03/38/23/573033823.db2.gz MCTDAQAAKODKMY-UHFFFAOYSA-N 0 0 195.222 0.330 10 0 ACAERN CCOC(=O)c1n[nH]c2[nH]c(=O)oc12 259597776 573033830 /nfs/dbraw/zinc/03/38/30/573033830.db2.gz CMFJKZZHZMWDQI-UHFFFAOYSA-N 0 0 197.150 0.021 10 0 ACAERN CN[C@@H](N)c1ccc[nH]1 259317102 573033833 /nfs/dbraw/zinc/03/38/33/573033833.db2.gz KROFVZMRFHQEIJ-ZCFIWIBFSA-N 0 0 125.175 0.191 10 0 ACAERN CCCNc1nc(N)c(N=O)c(=O)[nH]1 238249288 573033844 /nfs/dbraw/zinc/03/38/44/573033844.db2.gz YNLUIJPVEOSMDY-UHFFFAOYSA-N 0 0 197.198 0.572 10 0 ACAERN COC(=O)[C@H](O)[C@H](C)C(C)C 85445648 573033888 /nfs/dbraw/zinc/03/38/88/573033888.db2.gz HFCMHVNYABKXCA-RNFRBKRXSA-N 0 0 160.213 0.812 10 0 ACAERN CC1(C)NC(=O)N(CC[C@H]2CO2)C1=O 238248961 573033902 /nfs/dbraw/zinc/03/39/02/573033902.db2.gz YBXHIBLWBWHHHL-LURJTMIESA-N 0 0 198.222 0.106 10 0 ACAERN Cc1ccncc1C(=O)c1nc[nH]n1 85440914 573033906 /nfs/dbraw/zinc/03/39/06/573033906.db2.gz SNCMQYVNQKVKFE-UHFFFAOYSA-N 0 0 188.190 0.739 10 0 ACAERN O=C([O-])[C@]12CCC[N@@H+]1CC[C@H]2F 257925700 573033947 /nfs/dbraw/zinc/03/39/47/573033947.db2.gz SBBDHKLUOLRQRH-HTRCEHHLSA-N 0 0 173.187 0.647 10 0 ACAERN CCOCOC(C)=O 113848058 573033951 /nfs/dbraw/zinc/03/39/51/573033951.db2.gz NDMXSCGMYOVVJE-UHFFFAOYSA-N 0 0 118.132 0.544 10 0 ACAERN CC(C)n1nc(N)c(CO)c1N 257926483 573033955 /nfs/dbraw/zinc/03/39/55/573033955.db2.gz PDDXUZMOANKUTN-UHFFFAOYSA-N 0 0 170.216 0.121 10 0 ACAERN Nc1nn(-c2ccc(F)cc2)nc1N 141806426 573033956 /nfs/dbraw/zinc/03/39/56/573033956.db2.gz REBJIKKKKADVPJ-UHFFFAOYSA-N 0 0 193.185 0.571 10 0 ACAERN CCN1C(=O)C[C@@H](C)CNC1=O 87982452 573033957 /nfs/dbraw/zinc/03/39/57/573033957.db2.gz DATZLCHYUMKVQI-ZCFIWIBFSA-N 0 0 170.212 0.584 10 0 ACAERN CCCOc1nonc1C(=O)OC 259597989 573033958 /nfs/dbraw/zinc/03/39/58/573033958.db2.gz CPALIEWKSHNWLE-UHFFFAOYSA-N 0 0 186.167 0.645 10 0 ACAERN CCC[C@H]1COC[C@H](C(=O)OC)N1 257925781 573033962 /nfs/dbraw/zinc/03/39/62/573033962.db2.gz SDFUMDWIDMIZSX-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)[C@H](O)c1cnccc1C 85440579 573033966 /nfs/dbraw/zinc/03/39/66/573033966.db2.gz WITYDVOCKUGAJG-MRVPVSSYSA-N 0 0 181.191 0.596 10 0 ACAERN CCCN1C(=O)C[C@@H](C)CNC1=O 87982458 573033980 /nfs/dbraw/zinc/03/39/80/573033980.db2.gz YBOLESXIHBFKKO-SSDOTTSWSA-N 0 0 184.239 0.974 10 0 ACAERN COc1cccc2cnc(CO)n12 257926936 573033992 /nfs/dbraw/zinc/03/39/92/573033992.db2.gz SEVFMBCAVHDPHA-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN COC(=O)C[C@@H]1Cc2[nH][nH]c(=O)c2C1 259597745 573034014 /nfs/dbraw/zinc/03/40/14/573034014.db2.gz CLSOCVXYAANHGE-YFKPBYRVSA-N 0 0 196.206 0.393 10 0 ACAERN COC(=O)[C@@H](O)[C@H](C)C(C)C 85445644 573034025 /nfs/dbraw/zinc/03/40/25/573034025.db2.gz HFCMHVNYABKXCA-RQJHMYQMSA-N 0 0 160.213 0.812 10 0 ACAERN Nc1nnc(N[C@H]2C[C@@H]2C2CC2)o1 717062179 573034041 /nfs/dbraw/zinc/03/40/41/573034041.db2.gz HBBRBUSDEYIIFA-RITPCOANSA-N 0 0 180.211 0.862 10 0 ACAERN COC(=O)c1noc(C)c1N 259597852 573034055 /nfs/dbraw/zinc/03/40/55/573034055.db2.gz CNLCJLKRZKWIDE-UHFFFAOYSA-N 0 0 156.141 0.352 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)Nc2ncc[nH]2)O1 87969348 573034071 /nfs/dbraw/zinc/03/40/71/573034071.db2.gz YCTIZOZDTMMUMA-BQBZGAKWSA-N 0 0 195.222 0.338 10 0 ACAERN CC1(C)NC(=O)[C@@]2(CC=C[C@@H](O)C2)O1 238249429 573034078 /nfs/dbraw/zinc/03/40/78/573034078.db2.gz WLBZTUPYZGXEQV-XCBNKYQSSA-N 0 0 197.234 0.319 10 0 ACAERN CCN1C(=O)C[C@H](C)CNC1=O 87982451 573034082 /nfs/dbraw/zinc/03/40/82/573034082.db2.gz DATZLCHYUMKVQI-LURJTMIESA-N 0 0 170.212 0.584 10 0 ACAERN C[C@H]1CC[C@H](C(=O)Nc2ncc[nH]2)O1 87969346 573034097 /nfs/dbraw/zinc/03/40/97/573034097.db2.gz YCTIZOZDTMMUMA-NKWVEPMBSA-N 0 0 195.222 0.338 10 0 ACAERN CCCNc1ncc(CO)c(N)n1 238249882 573034098 /nfs/dbraw/zinc/03/40/98/573034098.db2.gz XCAOQTKILDOKNB-UHFFFAOYSA-N 0 0 182.227 0.373 10 0 ACAERN Nc1ccnn1-c1cnccn1 87969396 573034126 /nfs/dbraw/zinc/03/41/26/573034126.db2.gz VHKCRUCZWILPOX-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnc(CN2CCCC2)o1 257925834 573034143 /nfs/dbraw/zinc/03/41/43/573034143.db2.gz SCVIIPZEWFNPGI-UHFFFAOYSA-N 0 0 167.212 0.853 10 0 ACAERN COC(=O)c1cc2c(C)[nH]n(C)c-2n1 259597847 573034146 /nfs/dbraw/zinc/03/41/46/573034146.db2.gz CNKPFQIHPYBPIO-UHFFFAOYSA-N 0 0 193.206 0.996 10 0 ACAERN CC1(C)NC(=O)c2cccnc2N1 238249974 573034285 /nfs/dbraw/zinc/03/42/85/573034285.db2.gz RBBNOOHNBPCGGH-UHFFFAOYSA-N 0 0 177.207 0.973 10 0 ACAERN C[C@H]1C(=O)N(c2cn[nH]c2)C(=O)[C@@H]1C 235445161 573034157 /nfs/dbraw/zinc/03/41/57/573034157.db2.gz NWJCPNUIUBYKGG-PHDIDXHHSA-N 0 0 193.206 0.555 10 0 ACAERN COCCCC[C@@H](O)[C@@H](O)C1CC1 308235796 573034162 /nfs/dbraw/zinc/03/41/62/573034162.db2.gz VXEZXJBXHYHLOS-ZJUUUORDSA-N 0 0 188.267 0.935 10 0 ACAERN CC(C)NC(=O)c1ncsc1N 257926060 573034218 /nfs/dbraw/zinc/03/42/18/573034218.db2.gz OKUJKLSGDIKFEP-UHFFFAOYSA-N 0 0 185.252 0.864 10 0 ACAERN CCOC(=O)C1=CO[C@@H](O)CC1 238248764 573034309 /nfs/dbraw/zinc/03/43/09/573034309.db2.gz VSZHETMRTGERQW-SSDOTTSWSA-N 0 0 172.180 0.562 10 0 ACAERN CC1(C)NC(=O)N(CC[C@@H]2CO2)C1=O 238248947 573034379 /nfs/dbraw/zinc/03/43/79/573034379.db2.gz YBXHIBLWBWHHHL-ZCFIWIBFSA-N 0 0 198.222 0.106 10 0 ACAERN CC1(C)NC(=O)N2O[C@]21C 238249192 573034326 /nfs/dbraw/zinc/03/43/26/573034326.db2.gz WLZOFYKSNZFOOB-UUEFVBAFSA-N 0 0 142.158 0.452 10 0 ACAERN COCc1ccn(-c2cnccn2)n1 87969722 573034370 /nfs/dbraw/zinc/03/43/70/573034370.db2.gz INIVNGDNGIYQDX-UHFFFAOYSA-N 0 0 190.206 0.809 10 0 ACAERN CCCNc1ncc(C(N)=O)c(=O)[nH]1 238249725 573034394 /nfs/dbraw/zinc/03/43/94/573034394.db2.gz YIFKRQHQYHLYOH-UHFFFAOYSA-N 0 0 196.210 0.103 10 0 ACAERN O=C(N1CCCC1)N1CC[C@H](O)C1 82432425 573034396 /nfs/dbraw/zinc/03/43/96/573034396.db2.gz KLOYNSJFCAJDRN-QMMMGPOBSA-N 0 0 184.239 0.269 10 0 ACAERN Cc1ccc(OCCO)c(CO)c1 82426888 573034412 /nfs/dbraw/zinc/03/44/12/573034412.db2.gz LRGLXNJSVMUDLO-UHFFFAOYSA-N 0 0 182.219 0.858 10 0 ACAERN CCC[C@H]1COC[C@@H](C(=O)OC)N1 257925783 573034440 /nfs/dbraw/zinc/03/44/40/573034440.db2.gz SDFUMDWIDMIZSX-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H]1CCC[C@](O)(CNC(N)=O)C1 82432581 573034467 /nfs/dbraw/zinc/03/44/67/573034467.db2.gz XECQDKYUZRPLDH-IONNQARKSA-N 0 0 186.255 0.596 10 0 ACAERN CC1C(=O)C=C2NC=CN2[C@@H]1O 238248964 573034489 /nfs/dbraw/zinc/03/44/89/573034489.db2.gz JHWXQDFWFRQHGP-MRVPVSSYSA-N 0 0 166.180 0.368 10 0 ACAERN C[C@H](O)CCN1C(=O)CCCN1C 257925734 573034542 /nfs/dbraw/zinc/03/45/42/573034542.db2.gz SBZDZNMPTYHDNU-QMMMGPOBSA-N 0 0 186.255 0.227 10 0 ACAERN Cc1noc(CC[C@@H](C)O)n1 82430387 573034561 /nfs/dbraw/zinc/03/45/61/573034561.db2.gz QWYIYYOGSOVHLX-RXMQYKEDSA-N 0 0 156.185 0.691 10 0 ACAERN Cc1cc(N)ccc1[C@@H]([NH3+])C(=O)[O-] 104581105 573034578 /nfs/dbraw/zinc/03/45/78/573034578.db2.gz XHJXAAKXFXAZOI-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN CC1(C)C[C@@H](O)O[C@@H](O)C1 238248966 573034581 /nfs/dbraw/zinc/03/45/81/573034581.db2.gz YCHIHAQUUCPAGH-OLQVQODUSA-N 0 0 146.186 0.460 10 0 ACAERN CC[C@@H](C)CN1CN[C@@H](C)C1=O 123475660 573034642 /nfs/dbraw/zinc/03/46/42/573034642.db2.gz SZVSDBJVNZEQET-SFYZADRCSA-N 0 0 170.256 0.810 10 0 ACAERN CC(C)OCCN(C)C=O 87979445 573034659 /nfs/dbraw/zinc/03/46/59/573034659.db2.gz HEJNAELWHHWFKP-UHFFFAOYSA-N 0 0 145.202 0.500 10 0 ACAERN CC(C)(C)c1cnnc(CCO)n1 257925754 573034668 /nfs/dbraw/zinc/03/46/68/573034668.db2.gz SCTBUZVMJIYIKI-UHFFFAOYSA-N 0 0 181.239 0.704 10 0 ACAERN CCC[C@@H](O)[C@H](O)c1cnn(C)c1 233299619 573034697 /nfs/dbraw/zinc/03/46/97/573034697.db2.gz JTRKIJHHQVLMIQ-RKDXNWHRSA-N 0 0 184.239 0.615 10 0 ACAERN CCC[C@@H]1COC[C@@H](C(=O)OC)N1 257925782 573034727 /nfs/dbraw/zinc/03/47/27/573034727.db2.gz SDFUMDWIDMIZSX-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CSCc1noc([C@@H](C)O)n1 82430501 573034758 /nfs/dbraw/zinc/03/47/58/573034758.db2.gz SYBYHFUSUSXDDW-SCSAIBSYSA-N 0 0 174.225 0.986 10 0 ACAERN CN[C@H](N)c1ccc[nH]1 259317096 573034802 /nfs/dbraw/zinc/03/48/02/573034802.db2.gz KROFVZMRFHQEIJ-LURJTMIESA-N 0 0 125.175 0.191 10 0 ACAERN O[C@H]1[C@H]2CC=CC[C@H]2C[C@H]1O 141793854 573034810 /nfs/dbraw/zinc/03/48/10/573034810.db2.gz SGOZVFJALSLHSZ-MAUMQABQSA-N 0 0 154.209 0.694 10 0 ACAERN CO[C@H](C)C[C@H]([NH3+])c1cncnc1 128407618 573034830 /nfs/dbraw/zinc/03/48/30/573034830.db2.gz MOSSZOVWVZWPTK-APPZFPTMSA-N 0 0 181.239 0.901 10 0 ACAERN CCc1nc(C)c(C(=O)C(=O)OC)[nH]1 259597941 573034855 /nfs/dbraw/zinc/03/48/55/573034855.db2.gz COPYDAHGXHEGQD-UHFFFAOYSA-N 0 0 196.206 0.636 10 0 ACAERN C[C@@H](CC(=O)[N-]C#N)[C@@H]1CCC[NH2+]C1 87973542 573034886 /nfs/dbraw/zinc/03/48/86/573034886.db2.gz AEGGUADYJWZTOF-DTWKUNHWSA-N 0 0 195.266 0.609 10 0 ACAERN OCc1coc([C@@H]2CCOC2)n1 257926847 573034889 /nfs/dbraw/zinc/03/48/89/573034889.db2.gz DPLJFVIMVYQTKK-ZCFIWIBFSA-N 0 0 169.180 0.671 10 0 ACAERN CC(C)C1CC(N2CC(=O)NC2=O)C1 714620023 573034891 /nfs/dbraw/zinc/03/48/91/573034891.db2.gz MIGRRWRDWOLDKH-UHFFFAOYSA-N 0 0 196.250 0.973 10 0 ACAERN O=C1CCC(=O)C12CCC[C@@H](O)C2 141795359 573034920 /nfs/dbraw/zinc/03/49/20/573034920.db2.gz RDUKKNMJYHVJJS-SSDOTTSWSA-N 0 0 182.219 0.840 10 0 ACAERN CSCc1noc([C@H](C)O)n1 82430500 573034921 /nfs/dbraw/zinc/03/49/21/573034921.db2.gz SYBYHFUSUSXDDW-BYPYZUCNSA-N 0 0 174.225 0.986 10 0 ACAERN Nc1nnc(N[C@@H]2C[C@H]2C2CC2)o1 717062177 573034922 /nfs/dbraw/zinc/03/49/22/573034922.db2.gz HBBRBUSDEYIIFA-NTSWFWBYSA-N 0 0 180.211 0.862 10 0 ACAERN CC1(C)C[C@H](O)O[C@@H](O)C1 238248941 573034924 /nfs/dbraw/zinc/03/49/24/573034924.db2.gz YCHIHAQUUCPAGH-PHDIDXHHSA-N 0 0 146.186 0.460 10 0 ACAERN CO[C@H](C)C[C@@H]([NH3+])c1cncnc1 128408061 573035193 /nfs/dbraw/zinc/03/51/93/573035193.db2.gz MOSSZOVWVZWPTK-VXNVDRBHSA-N 0 0 181.239 0.901 10 0 ACAERN Nc1nc[nH]c1C(=O)NC1CCCC1 257925969 573034984 /nfs/dbraw/zinc/03/49/84/573034984.db2.gz OHPHUQXOCQRVEM-UHFFFAOYSA-N 0 0 194.238 0.664 10 0 ACAERN CCSC(=O)c1cnc(N)cn1 257926112 573034991 /nfs/dbraw/zinc/03/49/91/573034991.db2.gz OMNHUHIKNXDPIG-UHFFFAOYSA-N 0 0 183.236 0.952 10 0 ACAERN C[C@H]([NH2+]C[C@]1(C)C[C@H]1C)c1nnn[n-]1 714621755 573035001 /nfs/dbraw/zinc/03/50/01/573035001.db2.gz KUGKQFHKMJMNDB-FJXKBIBVSA-N 0 0 195.270 0.896 10 0 ACAERN NC(=O)C1Oc2ccccc2O1 113842677 573035012 /nfs/dbraw/zinc/03/50/12/573035012.db2.gz FWSOIIAHHDLMOX-UHFFFAOYSA-N 0 0 165.148 0.269 10 0 ACAERN Nc1cc([C@@H]([NH3+])C(=O)[O-])ccc1F 104581224 573035059 /nfs/dbraw/zinc/03/50/59/573035059.db2.gz IVIZGLNLZZBKBL-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN CCO[C@@H](C(=O)[O-])[C@H]1CCC[NH2+]C1 257927180 573035073 /nfs/dbraw/zinc/03/50/73/573035073.db2.gz SINSZALGUMNWCZ-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN O=C(N1CCCCC1)N1CC[C@H](O)C1 82432428 573035083 /nfs/dbraw/zinc/03/50/83/573035083.db2.gz SVWHHPFTBJOEHR-VIFPVBQESA-N 0 0 198.266 0.659 10 0 ACAERN CN1C(=O)c2cc(N)c(N)cc2C1=O 113840699 573035197 /nfs/dbraw/zinc/03/51/97/573035197.db2.gz JTADRDAHUIRCAA-UHFFFAOYSA-N 0 0 191.190 0.077 10 0 ACAERN CCN1C(=O)C[C@H](C)N1N=O 238248535 573035216 /nfs/dbraw/zinc/03/52/16/573035216.db2.gz ZWKUPBXDCUVMAS-YFKPBYRVSA-N 0 0 157.173 0.526 10 0 ACAERN OCc1coc([C@H]2CCOC2)n1 257926845 573035219 /nfs/dbraw/zinc/03/52/19/573035219.db2.gz DPLJFVIMVYQTKK-LURJTMIESA-N 0 0 169.180 0.671 10 0 ACAERN CCN(C)C(=O)N[C@H](CO)C1CC1 308235380 573035223 /nfs/dbraw/zinc/03/52/23/573035223.db2.gz QSEDHYDSHSVHAL-MRVPVSSYSA-N 0 0 186.255 0.419 10 0 ACAERN Nc1nnc(N[C@H]2C[C@H]2C2CC2)o1 717062180 573035257 /nfs/dbraw/zinc/03/52/57/573035257.db2.gz HBBRBUSDEYIIFA-WDSKDSINSA-N 0 0 180.211 0.862 10 0 ACAERN Cc1cc(N)nn1CCC[C@H](C)O 379393971 573035261 /nfs/dbraw/zinc/03/52/61/573035261.db2.gz WDJXJGSOQOWVTM-QMMMGPOBSA-N 0 0 183.255 0.765 10 0 ACAERN COC1(OC)CN(CC[C@@H](C)O)C1 123474855 573035346 /nfs/dbraw/zinc/03/53/46/573035346.db2.gz MTANVCYEYBPPLF-MRVPVSSYSA-N 0 0 189.255 0.062 10 0 ACAERN C[C@H](CO)CN1O[C@H](C)CC1=O 257927141 573035354 /nfs/dbraw/zinc/03/53/54/573035354.db2.gz SHNFLRQCGLSTBT-NKWVEPMBSA-N 0 0 173.212 0.167 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1N1CC(=O)NC1=O 717063510 573035401 /nfs/dbraw/zinc/03/54/01/573035401.db2.gz BIDIZLVIOYHWJG-CWKFCGSDSA-N 0 0 194.234 0.583 10 0 ACAERN COCC[C@@H](C(=O)OC)N(C)C 257927171 573035403 /nfs/dbraw/zinc/03/54/03/573035403.db2.gz SILRRFBVGPGUPN-ZETCQYMHSA-N 0 0 175.228 0.126 10 0 ACAERN CCN1C(=O)C[C@@H](C)N1N=O 238248549 573035427 /nfs/dbraw/zinc/03/54/27/573035427.db2.gz ZWKUPBXDCUVMAS-RXMQYKEDSA-N 0 0 157.173 0.526 10 0 ACAERN C[C@@H](O)c1nc(-c2ncccn2)no1 82430442 573035467 /nfs/dbraw/zinc/03/54/67/573035467.db2.gz LKICNIAOPPDWPH-RXMQYKEDSA-N 0 0 192.178 0.580 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+](C)[C@@H](C)C(=O)[O-] 687950594 573035485 /nfs/dbraw/zinc/03/54/85/573035485.db2.gz BZHHOZBDZIVPSQ-CSMHCCOUSA-N 0 0 187.239 0.426 10 0 ACAERN C[C@@H](CO)CNc1cc(N)ncn1 82426676 573035562 /nfs/dbraw/zinc/03/55/62/573035562.db2.gz KIPQOIGALHEYFK-ZCFIWIBFSA-N 0 0 182.227 0.099 10 0 ACAERN CCNC(C)=S 104582249 573035661 /nfs/dbraw/zinc/03/56/61/573035661.db2.gz JXRGNOBBIHTYBO-UHFFFAOYSA-N 0 0 103.190 0.943 10 0 ACAERN CCOC[C@@H](O)c1cn(C)nc1C 128432639 573036296 /nfs/dbraw/zinc/03/62/96/573036296.db2.gz QHHYGWQDVBYFSD-SECBINFHSA-N 0 0 184.239 0.798 10 0 ACAERN CCc1nc(COC)[nH]c(=O)c1C 82442220 573036297 /nfs/dbraw/zinc/03/62/97/573036297.db2.gz LJGPKVMGVGZKJG-UHFFFAOYSA-N 0 0 182.223 0.787 10 0 ACAERN C[C@H](F)C[C@@H]([NH3+])C(=O)[O-] 104582428 573035708 /nfs/dbraw/zinc/03/57/08/573035708.db2.gz AVNQVRHGGLKNMK-IUYQGCFVSA-N 0 0 135.138 0.146 10 0 ACAERN CC[C@H](O)C(=O)NCC(C)C 141814292 573035718 /nfs/dbraw/zinc/03/57/18/573035718.db2.gz QAUOZHUBMZXTKL-ZETCQYMHSA-N 0 0 159.229 0.530 10 0 ACAERN COCCc1noc([C@H](C)O)n1 82430567 573035740 /nfs/dbraw/zinc/03/57/40/573035740.db2.gz GRVJVKVCNKSZLW-YFKPBYRVSA-N 0 0 172.184 0.312 10 0 ACAERN CC1(C)NC(=O)c2cc(O)cnc21 238249835 573036300 /nfs/dbraw/zinc/03/63/00/573036300.db2.gz QOSSGAPRDLEIGT-UHFFFAOYSA-N 0 0 178.191 0.766 10 0 ACAERN Cc1ncccc1[C@@](C)([NH3+])C(=O)[O-] 104581522 573035755 /nfs/dbraw/zinc/03/57/55/573035755.db2.gz REOUIPUSSLOWKV-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN CC/C(C)=C\C(N)=O 211878425 573035763 /nfs/dbraw/zinc/03/57/63/573035763.db2.gz VGTLBBFCIHKUDN-PLNGDYQASA-N 0 0 113.160 0.828 10 0 ACAERN CCC[C@@H](O)[C@H](O)c1nccn1C 233299632 573035765 /nfs/dbraw/zinc/03/57/65/573035765.db2.gz IKBPTIVJOYMVFE-SFYZADRCSA-N 0 0 184.239 0.615 10 0 ACAERN CC[C@H](C)CN1CN[C@@H](C)C1=O 123475839 573035772 /nfs/dbraw/zinc/03/57/72/573035772.db2.gz SZVSDBJVNZEQET-YUMQZZPRSA-N 0 0 170.256 0.810 10 0 ACAERN CCCc1noc(C[C@H](C)O)n1 82430462 573035775 /nfs/dbraw/zinc/03/57/75/573035775.db2.gz IHXPQMKFGYKEAH-LURJTMIESA-N 0 0 170.212 0.945 10 0 ACAERN COC(=O)Cc1nc2n(c1C)CCO2 259597974 573035786 /nfs/dbraw/zinc/03/57/86/573035786.db2.gz COWMRJRFYSMXJE-UHFFFAOYSA-N 0 0 196.206 0.299 10 0 ACAERN COC(=O)c1nc(N)cc(C(C)C)n1 85447483 573035793 /nfs/dbraw/zinc/03/57/93/573035793.db2.gz FBGBSXIIWNEEJQ-UHFFFAOYSA-N 0 0 195.222 0.969 10 0 ACAERN COC(=O)[C@@H](O)c1c[nH]c(C)c1 259597858 573035803 /nfs/dbraw/zinc/03/58/03/573035803.db2.gz CNLRGMKOEHCSRR-ZETCQYMHSA-N 0 0 169.180 0.530 10 0 ACAERN CCO[C@@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 257927179 573035816 /nfs/dbraw/zinc/03/58/16/573035816.db2.gz SINSZALGUMNWCZ-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN Cn1ccc(NC[C@H]2CCOCO2)n1 88007945 573035825 /nfs/dbraw/zinc/03/58/25/573035825.db2.gz QOXBAYROALJEFV-MRVPVSSYSA-N 0 0 197.238 0.595 10 0 ACAERN CC(C)CN1C(=O)OCC[C@H]1CO 259317383 573035838 /nfs/dbraw/zinc/03/58/38/573035838.db2.gz MMCLUXSVOUKZOP-QMMMGPOBSA-N 0 0 187.239 0.846 10 0 ACAERN Cc1nc(N)sc1C(=O)CON 257925680 573035870 /nfs/dbraw/zinc/03/58/70/573035870.db2.gz SARQZKATVXYZRV-UHFFFAOYSA-N 0 0 187.224 0.107 10 0 ACAERN CCCNc1nc(SC)nnc1N 238249430 573035872 /nfs/dbraw/zinc/03/58/72/573035872.db2.gz FFMWWCZHLOYCOA-UHFFFAOYSA-N 0 0 199.283 0.998 10 0 ACAERN CCC(F)(F)C[C@@H]([NH3+])C(=O)[O-] 258472608 573035886 /nfs/dbraw/zinc/03/58/86/573035886.db2.gz IIYLENDVDNQVHU-SCSAIBSYSA-N 0 0 167.155 0.834 10 0 ACAERN CCO[C@H](C(=O)[O-])[C@H]1CCC[NH2+]C1 257927183 573035899 /nfs/dbraw/zinc/03/58/99/573035899.db2.gz SINSZALGUMNWCZ-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H]1C=C[C@H]([NH3+])[C@@H](C(=O)[O-])C1 141786286 573035916 /nfs/dbraw/zinc/03/59/16/573035916.db2.gz BHRGPPNQHPHIFT-VQVTYTSYSA-N 0 0 155.197 0.611 10 0 ACAERN CCc1c(C)nc(C(=O)OC)nc1N 85447474 573035948 /nfs/dbraw/zinc/03/59/48/573035948.db2.gz YBPJDUUFRSRMKW-UHFFFAOYSA-N 0 0 195.222 0.716 10 0 ACAERN C[C@@H](O)CCN1C(=O)CCCN1C 257925732 573035955 /nfs/dbraw/zinc/03/59/55/573035955.db2.gz SBZDZNMPTYHDNU-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN CC(C)CN1C(=O)OCC[C@@H]1CO 259317381 573035979 /nfs/dbraw/zinc/03/59/79/573035979.db2.gz MMCLUXSVOUKZOP-MRVPVSSYSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@@H](O)c1nc(C[C@H]2CCCO2)no1 82430313 573036007 /nfs/dbraw/zinc/03/60/07/573036007.db2.gz MELHSIHEVZYUCU-RNFRBKRXSA-N 0 0 198.222 0.844 10 0 ACAERN O=C(N1CCCCC1)N1CC[C@@H](O)C1 82432433 573036012 /nfs/dbraw/zinc/03/60/12/573036012.db2.gz SVWHHPFTBJOEHR-SECBINFHSA-N 0 0 198.266 0.659 10 0 ACAERN NOCCC[C@H]1CCS(=O)(=O)C1 257925581 573036025 /nfs/dbraw/zinc/03/60/25/573036025.db2.gz KHOBTGCBSHGQMS-ZETCQYMHSA-N 0 0 193.268 0.092 10 0 ACAERN COC[C@@H]1Nc2ncccc2NC1=O 88001950 573036042 /nfs/dbraw/zinc/03/60/42/573036042.db2.gz RWIZIALQMTVGRP-ZETCQYMHSA-N 0 0 193.206 0.461 10 0 ACAERN CCc1nc(N(C)C)[nH]c(=O)c1C 82442214 573036076 /nfs/dbraw/zinc/03/60/76/573036076.db2.gz CFSHEVUVZBVAAK-UHFFFAOYSA-N 0 0 181.239 0.707 10 0 ACAERN O=C(N1CCCC1)N1CC[C@@H](O)C1 82432430 573036171 /nfs/dbraw/zinc/03/61/71/573036171.db2.gz KLOYNSJFCAJDRN-MRVPVSSYSA-N 0 0 184.239 0.269 10 0 ACAERN NCC(F)(F)[C@@H](O)C1CCC1 258472457 573036193 /nfs/dbraw/zinc/03/61/93/573036193.db2.gz IIKUCTNBHQCMPZ-LURJTMIESA-N 0 0 165.183 0.741 10 0 ACAERN Cn1ccnc1N1CCC(C)(O)CC1 88023302 573036256 /nfs/dbraw/zinc/03/62/56/573036256.db2.gz SNRHAHUMSIIDON-UHFFFAOYSA-N 0 0 195.266 0.771 10 0 ACAERN CCCNc1nc(F)nc(NC)n1 238249234 573036267 /nfs/dbraw/zinc/03/62/67/573036267.db2.gz QGBGGZKXLPGNGL-UHFFFAOYSA-N 0 0 185.206 0.874 10 0 ACAERN Nc1sncc1C(=O)NC1CC1 257926053 573036269 /nfs/dbraw/zinc/03/62/69/573036269.db2.gz OKKORSIKRJWHOZ-UHFFFAOYSA-N 0 0 183.236 0.618 10 0 ACAERN Nc1cccc(F)c1[C@@H]([NH3+])C(=O)[O-] 104581209 573036292 /nfs/dbraw/zinc/03/62/92/573036292.db2.gz PXYAOAHTMITIFY-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN CCOC(=O)[C@@H]1NCc2cnoc21 259597772 573036276 /nfs/dbraw/zinc/03/62/76/573036276.db2.gz CMCKOPJBOUVGRA-ZCFIWIBFSA-N 0 0 182.179 0.382 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cc(N)ncn1 82426801 573036308 /nfs/dbraw/zinc/03/63/08/573036308.db2.gz RZDHKHLWWGIRRF-PHDIDXHHSA-N 0 0 164.212 0.879 10 0 ACAERN CCn1ncc(N)c1CN(C)C 257925928 573036315 /nfs/dbraw/zinc/03/63/15/573036315.db2.gz OGBYVOOVFOFJAT-UHFFFAOYSA-N 0 0 168.244 0.547 10 0 ACAERN CC1(C)C[C@H](O)CN(O)C1 238248657 573036316 /nfs/dbraw/zinc/03/63/16/573036316.db2.gz BLKNHEBHTISBOG-LURJTMIESA-N 0 0 145.202 0.468 10 0 ACAERN Nc1ncc2c(n1)CCSC2 82442064 573036326 /nfs/dbraw/zinc/03/63/26/573036326.db2.gz MIEKPRYRMOOVPR-UHFFFAOYSA-N 0 0 167.237 0.848 10 0 ACAERN C[C@H](O)c1nc(C[C@H]2CCCO2)no1 82430312 573036334 /nfs/dbraw/zinc/03/63/34/573036334.db2.gz MELHSIHEVZYUCU-NKWVEPMBSA-N 0 0 198.222 0.844 10 0 ACAERN CC(C)[C@H]([NH3+])C1(C(=O)[O-])CC1 259314610 573036347 /nfs/dbraw/zinc/03/63/47/573036347.db2.gz NXWHDYURPQTAHK-LURJTMIESA-N 0 0 157.213 0.835 10 0 ACAERN COC[C@@H](N)c1nc(C)no1 88001090 573036366 /nfs/dbraw/zinc/03/63/66/573036366.db2.gz KBHFCRZIGPDKJD-RXMQYKEDSA-N 0 0 157.173 0.024 10 0 ACAERN CCNc1c(C(N)=O)ncn1CC 238248642 573036380 /nfs/dbraw/zinc/03/63/80/573036380.db2.gz ROQGXDFXCYKEQY-UHFFFAOYSA-N 0 0 182.227 0.434 10 0 ACAERN Nc1c(CO)cnn1-c1ccccc1 257925238 573036402 /nfs/dbraw/zinc/03/64/02/573036402.db2.gz JLYSDXZHOQUZFI-UHFFFAOYSA-N 0 0 189.218 0.947 10 0 ACAERN Nc1cnoc1CN1CCOCC1 257926013 573036411 /nfs/dbraw/zinc/03/64/11/573036411.db2.gz OJKPUKKGTPLVEC-UHFFFAOYSA-N 0 0 183.211 0.089 10 0 ACAERN COC[C@H](N)c1nc2cc[nH]cc-2n1 88000628 573036413 /nfs/dbraw/zinc/03/64/13/573036413.db2.gz IATMRGNGVJTWLF-LURJTMIESA-N 0 0 192.222 0.604 10 0 ACAERN CC1=C[C@@H](O/C=C(\C)CO)OC1=O 238249116 573036443 /nfs/dbraw/zinc/03/64/43/573036443.db2.gz GGWKTHBCLZGMSD-GJIOHYHPSA-N 0 0 184.191 0.728 10 0 ACAERN Nc1nnc(N[C@@H]2C[C@@H]2C2CC2)o1 717062178 573036450 /nfs/dbraw/zinc/03/64/50/573036450.db2.gz HBBRBUSDEYIIFA-PHDIDXHHSA-N 0 0 180.211 0.862 10 0 ACAERN CC(C)N1C(=O)C[C@@H](C)CNC1=O 87982463 573036464 /nfs/dbraw/zinc/03/64/64/573036464.db2.gz ZMOITZMHOISXRS-SSDOTTSWSA-N 0 0 184.239 0.973 10 0 ACAERN CCc1cc(N)nc(C(=O)OC)n1 85447481 573036491 /nfs/dbraw/zinc/03/64/91/573036491.db2.gz IPIAGZIBVZIVRC-UHFFFAOYSA-N 0 0 181.195 0.408 10 0 ACAERN O=C1CN([C@H]2C[C@H]2C2CC2)C(=O)N1 717069343 573036511 /nfs/dbraw/zinc/03/65/11/573036511.db2.gz NMUIGCGBLDEWCP-BQBZGAKWSA-N 0 0 180.207 0.337 10 0 ACAERN CC(=O)c1c2c(nn1C)CCOC2 257925776 573036522 /nfs/dbraw/zinc/03/65/22/573036522.db2.gz SDDGAELQWFXCDE-UHFFFAOYSA-N 0 0 180.207 0.695 10 0 ACAERN C[C@H](CO)CN1O[C@@H](C)CC1=O 257927139 573036546 /nfs/dbraw/zinc/03/65/46/573036546.db2.gz SHNFLRQCGLSTBT-BQBZGAKWSA-N 0 0 173.212 0.167 10 0 ACAERN CC[NH+]1CC([C@@H](F)CC(=O)[O-])C1 257927130 573036597 /nfs/dbraw/zinc/03/65/97/573036597.db2.gz SHKBRBXMSHEDRS-ZETCQYMHSA-N 0 0 175.203 0.751 10 0 ACAERN CONC(=O)c1cccn1C 82435469 573036611 /nfs/dbraw/zinc/03/66/11/573036611.db2.gz FUDXSZOXJDWWBR-UHFFFAOYSA-N 0 0 154.169 0.316 10 0 ACAERN Nc1sncc1CN1CCOCC1 257926066 573036621 /nfs/dbraw/zinc/03/66/21/573036621.db2.gz OLCDORUQHRMLQB-UHFFFAOYSA-N 0 0 199.279 0.558 10 0 ACAERN CC1C(=O)C=C2NC=CN2[C@H]1O 238248976 573036685 /nfs/dbraw/zinc/03/66/85/573036685.db2.gz JHWXQDFWFRQHGP-QMMMGPOBSA-N 0 0 166.180 0.368 10 0 ACAERN CCONC(=O)c1cc(C)on1 82435460 573036853 /nfs/dbraw/zinc/03/68/53/573036853.db2.gz AUIAETLMMRJKSV-UHFFFAOYSA-N 0 0 170.168 0.664 10 0 ACAERN CCOC(=O)C1=NOC(C)(C)[C@@H]1O 238249475 573036738 /nfs/dbraw/zinc/03/67/38/573036738.db2.gz MXOKOJZTESKZET-ZCFIWIBFSA-N 0 0 187.195 0.075 10 0 ACAERN CCOC(=O)[C@@H](C)c1[nH]nnc1C 259597842 573036766 /nfs/dbraw/zinc/03/67/66/573036766.db2.gz CNFPQDCRIDMVJK-YFKPBYRVSA-N 0 0 183.211 0.780 10 0 ACAERN CC1(C)NC(=O)[C@@]2(CC=C[C@H](O)C2)O1 238249440 573036785 /nfs/dbraw/zinc/03/67/85/573036785.db2.gz WLBZTUPYZGXEQV-XVKPBYJWSA-N 0 0 197.234 0.319 10 0 ACAERN O=CN1CC[C@@]2(O)CCCC[C@H]2C1 88022588 573036786 /nfs/dbraw/zinc/03/67/86/573036786.db2.gz YDBKUDPRIZVSSV-UWVGGRQHSA-N 0 0 183.251 0.770 10 0 ACAERN CC1=C[C@@H]1C[NH2+]CC(=O)[O-] 238249323 573036867 /nfs/dbraw/zinc/03/68/67/573036867.db2.gz ORNHYTDEOGLYAH-ZCFIWIBFSA-N 0 0 141.170 0.237 10 0 ACAERN CCC[C@@H](O)[C@H](O)c1cnnn1C 233299622 573036920 /nfs/dbraw/zinc/03/69/20/573036920.db2.gz YZSJDNLYWGKFDQ-HTQZYQBOSA-N 0 0 185.227 0.010 10 0 ACAERN C[C@@H]1C[NH2+][C@](C)(CCCO)OC1 258471958 573036942 /nfs/dbraw/zinc/03/69/42/573036942.db2.gz KWVDEDKXTSZREZ-BDAKNGLRSA-N 0 0 173.256 0.731 10 0 ACAERN O=C1NCCN1C(=O)c1cccs1 113874427 573036966 /nfs/dbraw/zinc/03/69/66/573036966.db2.gz LYYICWHTWUPNLC-UHFFFAOYSA-N 0 0 196.231 0.914 10 0 ACAERN C[C@@H](O)c1nc(-c2cnccn2)no1 82430466 573036968 /nfs/dbraw/zinc/03/69/68/573036968.db2.gz HHORPBDYSMGWHZ-RXMQYKEDSA-N 0 0 192.178 0.580 10 0 ACAERN O=C([O-])[C@@]12CCC[N@@H+]1CC[C@@H]2F 257925706 573036970 /nfs/dbraw/zinc/03/69/70/573036970.db2.gz SBBDHKLUOLRQRH-XPUUQOCRSA-N 0 0 173.187 0.647 10 0 ACAERN CC1(O)CCN(c2ncns2)CC1 88023331 573036981 /nfs/dbraw/zinc/03/69/81/573036981.db2.gz BQFVNEZVTIMBDT-UHFFFAOYSA-N 0 0 199.279 0.889 10 0 ACAERN CC(C)[C@H]1CC(=O)N(CCCO)O1 257925040 573036998 /nfs/dbraw/zinc/03/69/98/573036998.db2.gz SALJCIANBWENMW-MRVPVSSYSA-N 0 0 187.239 0.557 10 0 ACAERN COC[C@@H](N)c1nnc2ccccn12 88001009 573037036 /nfs/dbraw/zinc/03/70/36/573037036.db2.gz GUPGVMUNDNMXNG-SSDOTTSWSA-N 0 0 192.222 0.376 10 0 ACAERN CC[C@](C)([NH3+])[P@@H](=O)[O-] 104586417 573037553 /nfs/dbraw/zinc/03/75/53/573037553.db2.gz LMMMGHCIQBBMKN-SCSAIBSYSA-N 0 0 137.119 0.538 10 0 ACAERN COC[C@H]1Nc2ncccc2NC1=O 88001949 573037048 /nfs/dbraw/zinc/03/70/48/573037048.db2.gz RWIZIALQMTVGRP-SSDOTTSWSA-N 0 0 193.206 0.461 10 0 ACAERN CC(C)[C@@H]([NH3+])C1(C(=O)[O-])CC1 259314622 573037054 /nfs/dbraw/zinc/03/70/54/573037054.db2.gz NXWHDYURPQTAHK-ZCFIWIBFSA-N 0 0 157.213 0.835 10 0 ACAERN C/C=C/[C@H](O)[C@@H](C)O 141827772 573037074 /nfs/dbraw/zinc/03/70/74/573037074.db2.gz HTIMRBZOFJVAFL-ZRKSVAJOSA-N 0 0 116.160 0.304 10 0 ACAERN Cn1cc(NC[C@@H]2CCOCO2)cn1 88007935 573037078 /nfs/dbraw/zinc/03/70/78/573037078.db2.gz UOZNNUVAZTURIH-VIFPVBQESA-N 0 0 197.238 0.595 10 0 ACAERN CC[C@@H](O)C(=O)N(CC)CC(F)F 308233769 573037111 /nfs/dbraw/zinc/03/71/11/573037111.db2.gz QALKFLILKPTIID-ZCFIWIBFSA-N 0 0 195.209 0.871 10 0 ACAERN CCOC[C@H](O)c1cn(C)nc1C 128432394 573037564 /nfs/dbraw/zinc/03/75/64/573037564.db2.gz QHHYGWQDVBYFSD-VIFPVBQESA-N 0 0 184.239 0.798 10 0 ACAERN COC(=O)/C=C/N1CCC(C)(O)CC1 88022686 573037565 /nfs/dbraw/zinc/03/75/65/573037565.db2.gz BJSXILJNQUVIAC-ZZXKWVIFSA-N 0 0 199.250 0.520 10 0 ACAERN COC[C@H](N)c1nnc2n1CCCC2 88001042 573037566 /nfs/dbraw/zinc/03/75/66/573037566.db2.gz MJNCACKXEUMYPB-ZETCQYMHSA-N 0 0 196.254 0.261 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+](C)[C@H](C)C(=O)[O-] 687950757 573037175 /nfs/dbraw/zinc/03/71/75/573037175.db2.gz BZHHOZBDZIVPSQ-PRJMDXOYSA-N 0 0 187.239 0.426 10 0 ACAERN CC(C)OC(=O)c1cn[nH]c1 82426829 573037204 /nfs/dbraw/zinc/03/72/04/573037204.db2.gz DGOURJVMLMKIPE-UHFFFAOYSA-N 0 0 154.169 0.975 10 0 ACAERN O=C1CN([C@H]2C[C@@H]2C2CC2)C(=O)N1 717069362 573037212 /nfs/dbraw/zinc/03/72/12/573037212.db2.gz NMUIGCGBLDEWCP-RQJHMYQMSA-N 0 0 180.207 0.337 10 0 ACAERN C[C@H](CO)CNc1cc(N)ncn1 82426674 573037232 /nfs/dbraw/zinc/03/72/32/573037232.db2.gz KIPQOIGALHEYFK-LURJTMIESA-N 0 0 182.227 0.099 10 0 ACAERN O=C1CN([C@@H]2C[C@@H]2C2CC2)C(=O)N1 717069356 573037233 /nfs/dbraw/zinc/03/72/33/573037233.db2.gz NMUIGCGBLDEWCP-RNFRBKRXSA-N 0 0 180.207 0.337 10 0 ACAERN CCCN1N=CS[C@H]1N 104587300 573037264 /nfs/dbraw/zinc/03/72/64/573037264.db2.gz LKXLOOCBWUHQQK-YFKPBYRVSA-N 0 0 145.231 0.631 10 0 ACAERN O=C([O-])[C@]12CCC[N@@H+]1CC[C@@H]2F 257925702 573037313 /nfs/dbraw/zinc/03/73/13/573037313.db2.gz SBBDHKLUOLRQRH-POYBYMJQSA-N 0 0 173.187 0.647 10 0 ACAERN CCC/C=C(\N)C(N)=O 104585023 573037350 /nfs/dbraw/zinc/03/73/50/573037350.db2.gz JZSJHFKZJIQECL-PLNGDYQASA-N 0 0 128.175 0.114 10 0 ACAERN O=C([O-])[C@@]12CCC[N@@H+]1CC[C@H]2F 257925704 573037364 /nfs/dbraw/zinc/03/73/64/573037364.db2.gz SBBDHKLUOLRQRH-SVRRBLITSA-N 0 0 173.187 0.647 10 0 ACAERN Cc1ccc(C2(CO)COC2)o1 259316031 573037372 /nfs/dbraw/zinc/03/73/72/573037372.db2.gz TZJKUNSFLNNUGE-UHFFFAOYSA-N 0 0 168.192 0.848 10 0 ACAERN CC(C)[N@H+](C1CC1)[C@@H]1COC[C@H]1O 687953302 573037378 /nfs/dbraw/zinc/03/73/78/573037378.db2.gz HWOJHNMJZSDOOF-NXEZZACHSA-N 0 0 185.267 0.619 10 0 ACAERN COC(=O)c1nc(N)c2c(n1)CCC2 85447472 573037392 /nfs/dbraw/zinc/03/73/92/573037392.db2.gz IFNFGFYXIANAAO-UHFFFAOYSA-N 0 0 193.206 0.334 10 0 ACAERN O=C1CN([C@@H]2C[C@H]2C2CC2)C(=O)N1 717069351 573037400 /nfs/dbraw/zinc/03/74/00/573037400.db2.gz NMUIGCGBLDEWCP-NKWVEPMBSA-N 0 0 180.207 0.337 10 0 ACAERN Nc1ncccc1[C@@H]1CO1 104584557 573037408 /nfs/dbraw/zinc/03/74/08/573037408.db2.gz JRXHVHVWSSSOSB-LURJTMIESA-N 0 0 136.154 0.735 10 0 ACAERN COC(=O)c1nc(C)cc(=S)[nH]1 85446781 573037441 /nfs/dbraw/zinc/03/74/41/573037441.db2.gz QRPZUNADEWRUCF-UHFFFAOYSA-N 0 0 184.220 0.860 10 0 ACAERN Fc1cocn1 113854629 573037449 /nfs/dbraw/zinc/03/74/49/573037449.db2.gz AAZBCSGNBHLRLG-UHFFFAOYSA-N 0 0 87.053 0.814 10 0 ACAERN C[C@H](O)c1nc(-c2ncccn2)no1 82430441 573037505 /nfs/dbraw/zinc/03/75/05/573037505.db2.gz LKICNIAOPPDWPH-YFKPBYRVSA-N 0 0 192.178 0.580 10 0 ACAERN CC[C@H](OC)C(=O)NN1CCCC1 308237044 573037578 /nfs/dbraw/zinc/03/75/78/573037578.db2.gz RDHOMOIBTXEUFZ-QMMMGPOBSA-N 0 0 186.255 0.538 10 0 ACAERN [NH3+]Cc1ccc(-c2n[nH]c(=O)[n-]2)nc1 88022285 573037580 /nfs/dbraw/zinc/03/75/80/573037580.db2.gz VURUNYGTNPSVAV-UHFFFAOYSA-N 0 0 191.194 0.031 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H]1F 104587751 573037591 /nfs/dbraw/zinc/03/75/91/573037591.db2.gz FGMOLHMIOXUKET-INEUFUBQSA-N 0 0 147.149 0.291 10 0 ACAERN CCn1[n-]c2c(c1=O)[C@H](C)[NH2+]C2 259599281 573037627 /nfs/dbraw/zinc/03/76/27/573037627.db2.gz DAQPBLBFMNHNDQ-YFKPBYRVSA-N 0 0 167.212 0.773 10 0 ACAERN CCc1cnc2c(C=O)nnn2c1 257926940 573037665 /nfs/dbraw/zinc/03/76/65/573037665.db2.gz SEWCPGHWHWTYOH-UHFFFAOYSA-N 0 0 176.179 0.499 10 0 ACAERN CCC[C@@H](O)C(N)=S 104587600 573037680 /nfs/dbraw/zinc/03/76/80/573037680.db2.gz DOLNLDKZJKDWLS-SCSAIBSYSA-N 0 0 133.216 0.434 10 0 ACAERN NN1CC[C@]2(O)CCCC[C@H]2C1 88023361 573037683 /nfs/dbraw/zinc/03/76/83/573037683.db2.gz HVSRADLMVDODCT-DTWKUNHWSA-N 0 0 170.256 0.487 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1N1CC(=O)NC1=O 717063513 573037687 /nfs/dbraw/zinc/03/76/87/573037687.db2.gz BIDIZLVIOYHWJG-KVPKETBZSA-N 0 0 194.234 0.583 10 0 ACAERN COCC[C@H](C)CC(N)=O 104585574 573037723 /nfs/dbraw/zinc/03/77/23/573037723.db2.gz WLVMOZUYWKLHJT-LURJTMIESA-N 0 0 145.202 0.534 10 0 ACAERN O=C([O-])C[NH2+]CCCF 88026030 573044810 /nfs/dbraw/zinc/04/48/10/573044810.db2.gz NFKYBYBPUQIFBU-UHFFFAOYSA-N 0 0 135.138 0.020 10 0 ACAERN COC(=O)c1nc(C)c(F)c(N)n1 85447546 573037751 /nfs/dbraw/zinc/03/77/51/573037751.db2.gz KAJKRYWFWJQBCG-UHFFFAOYSA-N 0 0 185.158 0.293 10 0 ACAERN CCOc1cc(N)cc(C(N)=O)c1 88009607 573037778 /nfs/dbraw/zinc/03/77/78/573037778.db2.gz MPRQQHGTWXSLHJ-UHFFFAOYSA-N 0 0 180.207 0.766 10 0 ACAERN CC1(O)CC[NH+](C/C=C/C(=O)[O-])CC1 88022715 573037782 /nfs/dbraw/zinc/03/77/82/573037782.db2.gz DVVLDCSANGDUFR-NSCUHMNNSA-N 0 0 199.250 0.474 10 0 ACAERN C[C@@H](O)n1cccn1 113988188 573044815 /nfs/dbraw/zinc/04/48/15/573044815.db2.gz UOHWJOYPSCOGLU-RXMQYKEDSA-N 0 0 112.132 0.394 10 0 ACAERN C[C@H](CO)CN1CCCC1=O 123492140 573037909 /nfs/dbraw/zinc/03/79/09/573037909.db2.gz UUACCABUZVDENR-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN Cc1noc(CC[C@H](C)O)n1 82430389 573037940 /nfs/dbraw/zinc/03/79/40/573037940.db2.gz QWYIYYOGSOVHLX-YFKPBYRVSA-N 0 0 156.185 0.691 10 0 ACAERN CC(F)(F)C(N)=S 104586217 573037945 /nfs/dbraw/zinc/03/79/45/573037945.db2.gz VQRVQMWGPZSNLA-UHFFFAOYSA-N 0 0 125.143 0.928 10 0 ACAERN N[C@H](O)c1nccs1 104585083 573037966 /nfs/dbraw/zinc/03/79/66/573037966.db2.gz PODXWSYRZRGHCV-GSVOUGTGSA-N 0 0 130.172 0.093 10 0 ACAERN CNc1cc(C)nc(C(=O)OC)n1 85446877 573037967 /nfs/dbraw/zinc/03/79/67/573037967.db2.gz VLXGECGZOHOYGH-UHFFFAOYSA-N 0 0 181.195 0.613 10 0 ACAERN O=C1CC[C@H](Nc2nccs2)CN1 82426761 573037969 /nfs/dbraw/zinc/03/79/69/573037969.db2.gz HTPSRAHWPTVHNF-LURJTMIESA-N 0 0 197.263 0.834 10 0 ACAERN C[C@H]1CNC(=O)N(C2CC2)C(=O)C1 87982459 573037975 /nfs/dbraw/zinc/03/79/75/573037975.db2.gz WHNHDXQURFXYSY-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN COCCOCCN1CCCO1 393333227 573041724 /nfs/dbraw/zinc/04/17/24/573041724.db2.gz SXIAOIQZAZHEBW-UHFFFAOYSA-N 0 0 175.228 0.287 10 0 ACAERN CC(C)n1cnc(=O)c(N)c1 257926502 573038086 /nfs/dbraw/zinc/03/80/86/573038086.db2.gz PEIKNFNQYXYVBY-UHFFFAOYSA-N 0 0 153.185 0.406 10 0 ACAERN CNC(=O)c1cccc(N)c1NC 113822029 573038088 /nfs/dbraw/zinc/03/80/88/573038088.db2.gz WUFIZTHEOIJXRS-UHFFFAOYSA-N 0 0 179.223 0.670 10 0 ACAERN C[NH2+]Cc1ncc(C(=O)[O-])c(C)n1 257925721 573038095 /nfs/dbraw/zinc/03/80/95/573038095.db2.gz SBLPXMZKIZMTRM-UHFFFAOYSA-N 0 0 181.195 0.203 10 0 ACAERN CC(C)[N@H+](C1CC1)[C@H]1COC[C@H]1O 687953322 573038121 /nfs/dbraw/zinc/03/81/21/573038121.db2.gz HWOJHNMJZSDOOF-VHSXEESVSA-N 0 0 185.267 0.619 10 0 ACAERN C[C@@H]1CCC[C@](O)(CNC(N)=O)C1 82432580 573038129 /nfs/dbraw/zinc/03/81/29/573038129.db2.gz XECQDKYUZRPLDH-VXNVDRBHSA-N 0 0 186.255 0.596 10 0 ACAERN CCCC(=O)O[C@H]1CCCNC1=O 308238014 573038133 /nfs/dbraw/zinc/03/81/33/573038133.db2.gz RNJNDZARYGYKAA-ZETCQYMHSA-N 0 0 185.223 0.608 10 0 ACAERN C[C@H]1CCC[C@@](O)(CNC(N)=O)C1 82432583 573038147 /nfs/dbraw/zinc/03/81/47/573038147.db2.gz XECQDKYUZRPLDH-CBAPKCEASA-N 0 0 186.255 0.596 10 0 ACAERN C/C=C/C(=O)N1CCC[C@H]1C(=O)NC 82433066 573038167 /nfs/dbraw/zinc/03/81/67/573038167.db2.gz SYZUHOVDDYVJOC-WGAJWPLOSA-N 0 0 196.250 0.300 10 0 ACAERN CC1(C)C[C@H]1NC1=NCCO1 238250114 573038169 /nfs/dbraw/zinc/03/81/69/573038169.db2.gz VPMGHADXRQEVTC-ZCFIWIBFSA-N 0 0 154.213 0.761 10 0 ACAERN C[C@@H]1CNC(=O)N(C2CC2)C(=O)C1 87982460 573038191 /nfs/dbraw/zinc/03/81/91/573038191.db2.gz WHNHDXQURFXYSY-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN c1ccn(NC[C@@H]2CCOCO2)c1 88007894 573038224 /nfs/dbraw/zinc/03/82/24/573038224.db2.gz ZPNPECJKELKNBS-VIFPVBQESA-N 0 0 182.223 0.795 10 0 ACAERN Cn1cc(NC[C@H]2CCOCO2)cn1 88007941 573038240 /nfs/dbraw/zinc/03/82/40/573038240.db2.gz UOZNNUVAZTURIH-SECBINFHSA-N 0 0 197.238 0.595 10 0 ACAERN C/C=C/C=C(\C)C(N)=O 104586788 573038245 /nfs/dbraw/zinc/03/82/45/573038245.db2.gz RDYBGTLOFAVUHU-VNKDHWASSA-N 0 0 125.171 0.994 10 0 ACAERN C/C=C/C(=O)N1CCC[C@@H]1C(=O)NC 82433065 573038271 /nfs/dbraw/zinc/03/82/71/573038271.db2.gz SYZUHOVDDYVJOC-RYEJSQLPSA-N 0 0 196.250 0.300 10 0 ACAERN C[C@@H](CO)CN1O[C@H](C)CC1=O 257927144 573038272 /nfs/dbraw/zinc/03/82/72/573038272.db2.gz SHNFLRQCGLSTBT-RNFRBKRXSA-N 0 0 173.212 0.167 10 0 ACAERN N[C@@H](O)c1nccs1 104585081 573038321 /nfs/dbraw/zinc/03/83/21/573038321.db2.gz PODXWSYRZRGHCV-VKHMYHEASA-N 0 0 130.172 0.093 10 0 ACAERN CNOCCc1cccnc1 257927562 573043723 /nfs/dbraw/zinc/04/37/23/573043723.db2.gz KLRZQYVNOVOUSU-UHFFFAOYSA-N 0 0 152.197 0.775 10 0 ACAERN O=C1NC[C@H]2CCCN12 113878461 573038363 /nfs/dbraw/zinc/03/83/63/573038363.db2.gz MJUFUPGSOJMUNB-RXMQYKEDSA-N 0 0 126.159 0.174 10 0 ACAERN COCc1ncc(N)o1 257925901 573038487 /nfs/dbraw/zinc/03/84/87/573038487.db2.gz SIQWBNDNLQHRFH-UHFFFAOYSA-N 0 0 128.131 0.403 10 0 ACAERN COCC[C@H](C(=O)OC)N(C)C 257927169 573038388 /nfs/dbraw/zinc/03/83/88/573038388.db2.gz SILRRFBVGPGUPN-SSDOTTSWSA-N 0 0 175.228 0.126 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(CCCO)O1 257925676 573038415 /nfs/dbraw/zinc/03/84/15/573038415.db2.gz SALJCIANBWENMW-QMMMGPOBSA-N 0 0 187.239 0.557 10 0 ACAERN O=C1C[C@@H](C2CCC2)C(=O)N1 123481967 573038423 /nfs/dbraw/zinc/03/84/23/573038423.db2.gz VKBKJFVRVJIOEK-LURJTMIESA-N 0 0 153.181 0.449 10 0 ACAERN C[C@@H]1CCC[C@@](O)(CNC(N)=O)C1 82432582 573038444 /nfs/dbraw/zinc/03/84/44/573038444.db2.gz XECQDKYUZRPLDH-APPZFPTMSA-N 0 0 186.255 0.596 10 0 ACAERN Cn1nc(C(=O)[O-])cc1C[NH2+]C1CC1 257926070 573038492 /nfs/dbraw/zinc/03/84/92/573038492.db2.gz OLDWQJOMNBIANY-UHFFFAOYSA-N 0 0 195.222 0.370 10 0 ACAERN CCOc1nc(C)nc2c1CNC2 257926906 573038516 /nfs/dbraw/zinc/03/85/16/573038516.db2.gz SEIHXSABCZVFQT-UHFFFAOYSA-N 0 0 179.223 0.787 10 0 ACAERN CCCCOC(=O)Cn1cnc(N)n1 41046587 573038542 /nfs/dbraw/zinc/03/85/42/573038542.db2.gz HSFRLSIUNBIKEU-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN CSc1cnnc(N)n1 104588117 573038548 /nfs/dbraw/zinc/03/85/48/573038548.db2.gz HWQNBROYVFMRQC-UHFFFAOYSA-N 0 0 142.187 0.176 10 0 ACAERN CCNC(=S)OC 104586651 573038561 /nfs/dbraw/zinc/03/85/61/573038561.db2.gz ZYOAATWGQPZZFV-UHFFFAOYSA-N 0 0 119.189 0.527 10 0 ACAERN CCNC(=O)n1ccc(NC(C)=O)n1 238262496 573038578 /nfs/dbraw/zinc/03/85/78/573038578.db2.gz GZDAKXGKUNSDTC-UHFFFAOYSA-N 0 0 196.210 0.419 10 0 ACAERN C[C@H]1CC(=O)N(C[C@@H](C)CO)O1 257927145 573038579 /nfs/dbraw/zinc/03/85/79/573038579.db2.gz SHNFLRQCGLSTBT-RQJHMYQMSA-N 0 0 173.212 0.167 10 0 ACAERN CC1(O)CCN(c2ccncn2)CC1 88023364 573038582 /nfs/dbraw/zinc/03/85/82/573038582.db2.gz VKFAYGKBFHYVAD-UHFFFAOYSA-N 0 0 193.250 0.828 10 0 ACAERN CO[C@@H](C)C[C@@H]([NH3+])c1cncnc1 128407808 573038583 /nfs/dbraw/zinc/03/85/83/573038583.db2.gz MOSSZOVWVZWPTK-IONNQARKSA-N 0 0 181.239 0.901 10 0 ACAERN Nc1n[nH]cc1Sc1cnccn1 82433889 573038606 /nfs/dbraw/zinc/03/86/06/573038606.db2.gz PZCKSGWURZWDDW-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN CCN(C)C(=O)NOCCCOC 308237467 573038637 /nfs/dbraw/zinc/03/86/37/573038637.db2.gz RIHHCEQHWFEWKT-UHFFFAOYSA-N 0 0 190.243 0.616 10 0 ACAERN Cc1cc(NC(=O)c2cn[nH]n2)on1 82432133 573038642 /nfs/dbraw/zinc/03/86/42/573038642.db2.gz VQUGQGPYDYLYCP-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN CC[C@H]1CNC(=O)NC(=O)C1 87982485 573038643 /nfs/dbraw/zinc/03/86/43/573038643.db2.gz QEZKXFQTPGFLNS-RXMQYKEDSA-N 0 0 156.185 0.242 10 0 ACAERN C[C@H](C[N@@H+]1CC[C@@](C)(O)C1)C(=O)[O-] 235447797 573038652 /nfs/dbraw/zinc/03/86/52/573038652.db2.gz IBKGUJLMYUKZEK-VXNVDRBHSA-N 0 0 187.239 0.164 10 0 ACAERN O=C1C[C@@H]2CC[C@H](C1)C2O 259314633 573038679 /nfs/dbraw/zinc/03/86/79/573038679.db2.gz NXZHHKKXXUMTTO-OFWQXNEASA-N 0 0 140.182 0.736 10 0 ACAERN CC[NH+]1CC([C@H](F)CC(=O)[O-])C1 257927127 573038715 /nfs/dbraw/zinc/03/87/15/573038715.db2.gz SHKBRBXMSHEDRS-SSDOTTSWSA-N 0 0 175.203 0.751 10 0 ACAERN O=C(N1CCCC1)N1CCC[C@H]1CO 82432445 573038716 /nfs/dbraw/zinc/03/87/16/573038716.db2.gz RMKNWIGXVOEDRY-VIFPVBQESA-N 0 0 198.266 0.659 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCNC[C@@H]1C 77004732 573038738 /nfs/dbraw/zinc/03/87/38/573038738.db2.gz WVIZTHMAUZKCTQ-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN C/C=C\CCNC(=O)CNC(C)=O 308233185 573038750 /nfs/dbraw/zinc/03/87/50/573038750.db2.gz UPTJQWDVYBDPES-ARJAWSKDSA-N 0 0 184.239 0.205 10 0 ACAERN COC(=O)c1nc(C)c(C)c(N)n1 85447487 573038758 /nfs/dbraw/zinc/03/87/58/573038758.db2.gz UWUGNPNRPOURTJ-UHFFFAOYSA-N 0 0 181.195 0.462 10 0 ACAERN C[C@H](O)c1nc(-c2cnccn2)no1 82430464 573038765 /nfs/dbraw/zinc/03/87/65/573038765.db2.gz HHORPBDYSMGWHZ-YFKPBYRVSA-N 0 0 192.178 0.580 10 0 ACAERN O=CN1CC[C@]2(O)CCCC[C@@H]2C1 88022591 573038771 /nfs/dbraw/zinc/03/87/71/573038771.db2.gz YDBKUDPRIZVSSV-NXEZZACHSA-N 0 0 183.251 0.770 10 0 ACAERN O=C1CC[C@@H](Nc2nccs2)CN1 82426760 573038832 /nfs/dbraw/zinc/03/88/32/573038832.db2.gz HTPSRAHWPTVHNF-ZCFIWIBFSA-N 0 0 197.263 0.834 10 0 ACAERN COC(=O)c1nccc(=S)[nH]1 85446779 573038868 /nfs/dbraw/zinc/03/88/68/573038868.db2.gz KCVVOCGQIMDYTD-UHFFFAOYSA-N 0 0 170.193 0.552 10 0 ACAERN CC(C)CC(=O)NCO 104585558 573038877 /nfs/dbraw/zinc/03/88/77/573038877.db2.gz UHQXBIUPVNPSCO-UHFFFAOYSA-N 0 0 131.175 0.099 10 0 ACAERN C[C@H](O)c1nc(C[C@@H]2CCCO2)no1 82430309 573038901 /nfs/dbraw/zinc/03/89/01/573038901.db2.gz MELHSIHEVZYUCU-BQBZGAKWSA-N 0 0 198.222 0.844 10 0 ACAERN CCC[C@@H]1COC[C@H](C(=O)OC)N1 257925780 573038916 /nfs/dbraw/zinc/03/89/16/573038916.db2.gz SDFUMDWIDMIZSX-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H]1OCC[C@H]1Cn1cncc1CO 235690396 573038926 /nfs/dbraw/zinc/03/89/26/573038926.db2.gz ZRJDADGKLOGLHJ-BDAKNGLRSA-N 0 0 196.250 0.800 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+](C)[C@H](C)C(=O)[O-] 687950584 573038994 /nfs/dbraw/zinc/03/89/94/573038994.db2.gz BZHHOZBDZIVPSQ-BWZBUEFSSA-N 0 0 187.239 0.426 10 0 ACAERN NC(=S)Nc1ccco1 104587023 573039002 /nfs/dbraw/zinc/03/90/02/573039002.db2.gz YPSDAJPCFKULJI-UHFFFAOYSA-N 0 0 142.183 0.935 10 0 ACAERN CCON1C=CC(=O)C1N 104584709 573039012 /nfs/dbraw/zinc/03/90/12/573039012.db2.gz FFYQJHULYTVYSM-UHFFFAOYSA-N 0 0 142.158 0.224 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CCNC[C@@H]1C 77004735 573039018 /nfs/dbraw/zinc/03/90/18/573039018.db2.gz WVIZTHMAUZKCTQ-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN CCO[C@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 257927181 573039082 /nfs/dbraw/zinc/03/90/82/573039082.db2.gz SINSZALGUMNWCZ-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN CNc1ncc(COC)c(C)n1 82442158 573039091 /nfs/dbraw/zinc/03/90/91/573039091.db2.gz XDMWZGAJYMOGFR-UHFFFAOYSA-N 0 0 167.212 0.973 10 0 ACAERN Nc1ccc(C(=O)C=O)cc1 104588197 573039103 /nfs/dbraw/zinc/03/91/03/573039103.db2.gz RVUUKKALCQJNTC-UHFFFAOYSA-N 0 0 149.149 0.650 10 0 ACAERN c1ccn(NC[C@H]2CCOCO2)c1 88007896 573039105 /nfs/dbraw/zinc/03/91/05/573039105.db2.gz ZPNPECJKELKNBS-SECBINFHSA-N 0 0 182.223 0.795 10 0 ACAERN CC[C@@H]1CNC(=O)NC(=O)C1 87982486 573039120 /nfs/dbraw/zinc/03/91/20/573039120.db2.gz QEZKXFQTPGFLNS-YFKPBYRVSA-N 0 0 156.185 0.242 10 0 ACAERN C[C@H]1C[C@H]1Nc1cc(N)ncn1 82426802 573039141 /nfs/dbraw/zinc/03/91/41/573039141.db2.gz RZDHKHLWWGIRRF-NTSWFWBYSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H](CO)CN1CCCOC1=O 123488983 573039142 /nfs/dbraw/zinc/03/91/42/573039142.db2.gz WZVTYQJXYKAYFZ-ZETCQYMHSA-N 0 0 173.212 0.457 10 0 ACAERN NN1CC[C@@]2(O)CCCC[C@H]2C1 88023360 573039152 /nfs/dbraw/zinc/03/91/52/573039152.db2.gz HVSRADLMVDODCT-IUCAKERBSA-N 0 0 170.256 0.487 10 0 ACAERN CC(C)c1cnn(C)c(=O)c1N 257925603 573039164 /nfs/dbraw/zinc/03/91/64/573039164.db2.gz KIKBXEFFDCKLQW-UHFFFAOYSA-N 0 0 167.212 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/nfs/dbraw/zinc/04/06/02/573040602.db2.gz NKTJKLHLQUAHSJ-RXMQYKEDSA-N 0 0 127.143 0.800 10 0 ACAERN Cc1nc(N)c(C(C)C)c(=O)[nH]1 82450900 573040605 /nfs/dbraw/zinc/04/06/05/573040605.db2.gz IUWGNTNSPHINCO-UHFFFAOYSA-N 0 0 167.212 0.784 10 0 ACAERN CS[C@H](N)N(C)C 104586868 573040628 /nfs/dbraw/zinc/04/06/28/573040628.db2.gz NSMRNRKEEPNXNN-SCSAIBSYSA-N 0 0 120.221 0.153 10 0 ACAERN CCOC(=O)[C@H]1C(=O)N[C@@H](C)C1(C)C 238260419 573040631 /nfs/dbraw/zinc/04/06/31/573040631.db2.gz KAIOTLRZYZNBHU-NKWVEPMBSA-N 0 0 199.250 0.710 10 0 ACAERN CCc1nc(N)c(CC)c(=O)[nH]1 82450793 573040632 /nfs/dbraw/zinc/04/06/32/573040632.db2.gz ISXQXIWNTDHDGL-UHFFFAOYSA-N 0 0 167.212 0.477 10 0 ACAERN CCC[C@@]1(C(=O)[O-])COCCC[NH2+]1 257928018 573040658 /nfs/dbraw/zinc/04/06/58/573040658.db2.gz SJSAYTARTGPLGU-VIFPVBQESA-N 0 0 187.239 0.620 10 0 ACAERN OCc1ccc(O[C@H]2CCOC2)nc1 82455061 573040669 /nfs/dbraw/zinc/04/06/69/573040669.db2.gz JQRPPEYWPSHHQL-VIFPVBQESA-N 0 0 195.218 0.742 10 0 ACAERN CO[C@@H](C)C[C@H]([NH3+])c1cncnc1 128407393 573040690 /nfs/dbraw/zinc/04/06/90/573040690.db2.gz MOSSZOVWVZWPTK-CBAPKCEASA-N 0 0 181.239 0.901 10 0 ACAERN COC(=O)C[C@@H]1CC[C@@H]([C@H](C)O)O1 308233250 573041725 /nfs/dbraw/zinc/04/17/25/573041725.db2.gz UUWNIESNZALQPL-FXQIFTODSA-N 0 0 188.223 0.478 10 0 ACAERN N[C@@H]1C(=O)Oc2ccccc21 104587761 573040697 /nfs/dbraw/zinc/04/06/97/573040697.db2.gz DTERRKRLTVJLQR-ZETCQYMHSA-N 0 0 149.149 0.605 10 0 ACAERN COC[C@@H](N)c1nc2cc[nH]cc-2n1 88000629 573040706 /nfs/dbraw/zinc/04/07/06/573040706.db2.gz IATMRGNGVJTWLF-ZCFIWIBFSA-N 0 0 192.222 0.604 10 0 ACAERN CSC(=O)c1cc(N)n[nH]1 257927767 573040710 /nfs/dbraw/zinc/04/07/10/573040710.db2.gz OROKIZROZGYJPN-UHFFFAOYSA-N 0 0 157.198 0.495 10 0 ACAERN CC(C)N1C(=O)C[C@H](C)CNC1=O 87982464 573040760 /nfs/dbraw/zinc/04/07/60/573040760.db2.gz ZMOITZMHOISXRS-ZETCQYMHSA-N 0 0 184.239 0.973 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1cc(C2CC2)on1 107186486 573040772 /nfs/dbraw/zinc/04/07/72/573040772.db2.gz XQKAHSMDYJIRAP-LURJTMIESA-N 0 0 196.206 0.679 10 0 ACAERN C/C=C/C(=O)OCC(=O)N(C)CC 308237187 573042659 /nfs/dbraw/zinc/04/26/59/573042659.db2.gz RFRUCKLMRHDRNK-GQCTYLIASA-N 0 0 185.223 0.584 10 0 ACAERN CC[C@H](C)ONC(=O)c1cnon1 308233462 573040803 /nfs/dbraw/zinc/04/08/03/573040803.db2.gz PXMVFGQZVVLSKS-YFKPBYRVSA-N 0 0 185.183 0.530 10 0 ACAERN [O-]c1cnn(C[C@H]2CCC[NH2+]2)c1 257933327 573040838 /nfs/dbraw/zinc/04/08/38/573040838.db2.gz KXJMJHMDLCRNFB-SSDOTTSWSA-N 0 0 167.212 0.341 10 0 ACAERN CCc1c(N)nc(C2CC2)[nH]c1=O 82450799 573040852 /nfs/dbraw/zinc/04/08/52/573040852.db2.gz OWVLQAXSNHUDFW-UHFFFAOYSA-N 0 0 179.223 0.792 10 0 ACAERN CCNC(=O)Cc1nc(C)cc(C)n1 224816839 573040854 /nfs/dbraw/zinc/04/08/54/573040854.db2.gz CYKBDHPOAJZQDI-UHFFFAOYSA-N 0 0 193.250 0.772 10 0 ACAERN C/C=C(\N)C(=O)OC(C)C 104587173 573040861 /nfs/dbraw/zinc/04/08/61/573040861.db2.gz JEMFYCFWXQJCPM-XQRVVYSFSA-N 0 0 143.186 0.801 10 0 ACAERN Cc1cc(C(N)=O)c(C(N)=O)cc1C 141838225 573040871 /nfs/dbraw/zinc/04/08/71/573040871.db2.gz PWGKFKRQJRBVLJ-UHFFFAOYSA-N 0 0 192.218 0.501 10 0 ACAERN CCON(N)CC 113978416 573040872 /nfs/dbraw/zinc/04/08/72/573040872.db2.gz MOYQQLPZYZCCNR-UHFFFAOYSA-N 0 0 104.153 0.134 10 0 ACAERN COc1cc(-n2ccc(N)n2)ncn1 85481485 573040887 /nfs/dbraw/zinc/04/08/87/573040887.db2.gz FCBVHWYCPHCXIZ-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN CC(C)(O)c1cnoc1N 104587576 573040894 /nfs/dbraw/zinc/04/08/94/573040894.db2.gz KKQUPAQHHMAROA-UHFFFAOYSA-N 0 0 142.158 0.484 10 0 ACAERN O=CN1CC[C@@]2(O)CCCC[C@@H]2C1 88022590 573040899 /nfs/dbraw/zinc/04/08/99/573040899.db2.gz YDBKUDPRIZVSSV-ZJUUUORDSA-N 0 0 183.251 0.770 10 0 ACAERN CN1CCC[C@H]1c1nc(C=O)no1 257934105 573040913 /nfs/dbraw/zinc/04/09/13/573040913.db2.gz HIQCUCDFAQESTE-LURJTMIESA-N 0 0 181.195 0.649 10 0 ACAERN COc1cc(-n2cc(N)cn2)ncn1 85481481 573040918 /nfs/dbraw/zinc/04/09/18/573040918.db2.gz RIXLOHTYHQSYGZ-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN CCONCC(OC)OC 88008705 573040955 /nfs/dbraw/zinc/04/09/55/573040955.db2.gz IOVZNRMEDRKNIY-UHFFFAOYSA-N 0 0 149.190 0.146 10 0 ACAERN Nc1cc2ccn(O)n2c1 104585897 573040962 /nfs/dbraw/zinc/04/09/62/573040962.db2.gz ILFCXJGWNWBMDQ-UHFFFAOYSA-N 0 0 137.142 0.560 10 0 ACAERN O=C1CNc2ccc(F)cc2CN1 141848744 573040979 /nfs/dbraw/zinc/04/09/79/573040979.db2.gz XUSSCKHYQRHGKX-UHFFFAOYSA-N 0 0 180.182 0.867 10 0 ACAERN C[NH2+][C@H](C)Cc1nc(C(=O)[O-])co1 257933349 573041752 /nfs/dbraw/zinc/04/17/52/573041752.db2.gz TWYCANGFFHCGPA-RXMQYKEDSA-N 0 0 184.195 0.523 10 0 ACAERN Nc1cn(N)c2[nH]ccc12 104585265 573041018 /nfs/dbraw/zinc/04/10/18/573041018.db2.gz BOTRIRNKWRHWLD-UHFFFAOYSA-N 0 0 136.158 0.265 10 0 ACAERN CC(C)(C)[C@H]1CN(CCO)C(=O)N1 259599508 573041030 /nfs/dbraw/zinc/04/10/30/573041030.db2.gz WPXQIQRAHVWPLZ-SSDOTTSWSA-N 0 0 186.255 0.419 10 0 ACAERN CNc1nc(C(=O)OC)nc(C)c1C 85447514 573041033 /nfs/dbraw/zinc/04/10/33/573041033.db2.gz MJVXYVKNNVEFQR-UHFFFAOYSA-N 0 0 195.222 0.922 10 0 ACAERN OCc1cccnc1O[C@H]1CCOC1 82455045 573041038 /nfs/dbraw/zinc/04/10/38/573041038.db2.gz OGJDIPPQVFMNSP-VIFPVBQESA-N 0 0 195.218 0.742 10 0 ACAERN NC(=O)C1(C2CC2)CC1 104584460 573041045 /nfs/dbraw/zinc/04/10/45/573041045.db2.gz UIJWEXHVJQFSKZ-UHFFFAOYSA-N 0 0 125.171 0.662 10 0 ACAERN C[C@@H]([NH3+])SCC(=O)[O-] 104586109 573041077 /nfs/dbraw/zinc/04/10/77/573041077.db2.gz PKEVDXJXFGNYEN-VKHMYHEASA-N 0 0 135.188 0.109 10 0 ACAERN CCOC(=O)[C@H]1CCCCNC1=O 238262521 573041115 /nfs/dbraw/zinc/04/11/15/573041115.db2.gz RGZGOMAQYBEMMP-ZETCQYMHSA-N 0 0 185.223 0.466 10 0 ACAERN N=C1N=NCCS1 104587293 573041136 /nfs/dbraw/zinc/04/11/36/573041136.db2.gz BSMHLFYSFPJFNN-UHFFFAOYSA-N 0 0 115.161 0.034 10 0 ACAERN NC(=O)N[C@@H]1CC12CC2 104586434 573041139 /nfs/dbraw/zinc/04/11/39/573041139.db2.gz WBFXEDNQNRAVBT-SCSAIBSYSA-N 0 0 126.159 0.207 10 0 ACAERN Nc1cccnc1P 104586250 573041143 /nfs/dbraw/zinc/04/11/43/573041143.db2.gz DIRZBHQPTJCVBH-UHFFFAOYSA-N 0 0 126.099 0.164 10 0 ACAERN Nc1ncc2ncccc2n1 104585194 573041188 /nfs/dbraw/zinc/04/11/88/573041188.db2.gz WZUYRUCXPBGUOM-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Cc1cc(C=O)cc(C(N)=O)c1 224589435 573041282 /nfs/dbraw/zinc/04/12/82/573041282.db2.gz WZJUDPLIVVNRKO-UHFFFAOYSA-N 0 0 163.176 0.906 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1Cc1cn(C)nn1 235447523 573041288 /nfs/dbraw/zinc/04/12/88/573041288.db2.gz GJEYIJNJVYKKRL-HTQZYQBOSA-N 0 0 193.250 0.973 10 0 ACAERN C[C@@H]1C(=O)N(C2CC(O)C2)C(=O)[C@H]1C 235692041 573041289 /nfs/dbraw/zinc/04/12/89/573041289.db2.gz YQEJVQVCPIMTNU-LHZZQDSXSA-N 0 0 197.234 0.151 10 0 ACAERN CCO[C@@H]1CC(=O)[C@@H](C)CO1 238262637 573041318 /nfs/dbraw/zinc/04/13/18/573041318.db2.gz YKAAWRKXJBFEMD-XPUUQOCRSA-N 0 0 158.197 0.975 10 0 ACAERN C/C=C\[C@H]1CC(=O)N1 211940146 573041381 /nfs/dbraw/zinc/04/13/81/573041381.db2.gz SHVXRTJGLOLUAD-KQLGLEPJSA-N 0 0 111.144 0.451 10 0 ACAERN CCc1nc(C(=O)OC)nc(N)c1C 85447539 573041336 /nfs/dbraw/zinc/04/13/36/573041336.db2.gz RAJPCVVZKVVIJO-UHFFFAOYSA-N 0 0 195.222 0.716 10 0 ACAERN O=C1CCNN1CCC1CC1 257933947 573041368 /nfs/dbraw/zinc/04/13/68/573041368.db2.gz BAQVKWMRAFSKDR-UHFFFAOYSA-N 0 0 154.213 0.523 10 0 ACAERN C[C@H](O)CCN1OC2(CC2)CC1=O 257928103 573041394 /nfs/dbraw/zinc/04/13/94/573041394.db2.gz SNDODVOXIYCUEQ-ZETCQYMHSA-N 0 0 185.223 0.454 10 0 ACAERN CC1CC(N2CCC(=O)C2=O)C1 123502090 573041429 /nfs/dbraw/zinc/04/14/29/573041429.db2.gz ORCNVJCAJLMQQJ-UHFFFAOYSA-N 0 0 167.208 0.586 10 0 ACAERN CC1=C[C@H](C(=O)[O-])[C@@H]([NH3+])C1 104587080 573041452 /nfs/dbraw/zinc/04/14/52/573041452.db2.gz MZKAIPSOMHSQTP-WDSKDSINSA-N 0 0 141.170 0.365 10 0 ACAERN Nc1oncc1C(=O)N1CCCC1 257933506 573041454 /nfs/dbraw/zinc/04/14/54/573041454.db2.gz UABZFBCEEKPYGE-UHFFFAOYSA-N 0 0 181.195 0.493 10 0 ACAERN CS[C@@H](N)N(C)C 104586870 573041458 /nfs/dbraw/zinc/04/14/58/573041458.db2.gz NSMRNRKEEPNXNN-BYPYZUCNSA-N 0 0 120.221 0.153 10 0 ACAERN CCC[C@H](O)COCOC 238262484 573041477 /nfs/dbraw/zinc/04/14/77/573041477.db2.gz VEPICJCNIJOESJ-ZETCQYMHSA-N 0 0 148.202 0.768 10 0 ACAERN NC(=O)c1ccc(NO)cc1 1572840 573041409 /nfs/dbraw/zinc/04/14/09/573041409.db2.gz RKDOGWCCSFCHNE-UHFFFAOYSA-N 0 0 152.153 0.587 10 0 ACAERN [NH3+][C@@H]1CSC[C@@H]1CCC(=O)[O-] 257927996 573041485 /nfs/dbraw/zinc/04/14/85/573041485.db2.gz SIUVLPKGZWALBK-NTSWFWBYSA-N 0 0 175.253 0.542 10 0 ACAERN OCc1ccnc(O[C@@H]2CCOC2)c1 82455040 573041513 /nfs/dbraw/zinc/04/15/13/573041513.db2.gz VFBVFAGYMBJFLW-SECBINFHSA-N 0 0 195.218 0.742 10 0 ACAERN NC(=O)Oc1ccccn1 104586908 573041548 /nfs/dbraw/zinc/04/15/48/573041548.db2.gz CYVBUBORVHPEGF-UHFFFAOYSA-N 0 0 138.126 0.539 10 0 ACAERN CCN(CC)c1nc(=O)c(C)c(N)[nH]1 82450760 573041619 /nfs/dbraw/zinc/04/16/19/573041619.db2.gz MLEWLLVVSDWEIF-UHFFFAOYSA-N 0 0 196.254 0.507 10 0 ACAERN Nc1ncnc(N[C@H]2C[C@@H]2C2CC2)n1 717074221 573041624 /nfs/dbraw/zinc/04/16/24/573041624.db2.gz GBTKARQTOOAAPI-RQJHMYQMSA-N 0 0 191.238 0.664 10 0 ACAERN O=C(OCc1ccccc1)C(O)O 113893527 573041644 /nfs/dbraw/zinc/04/16/44/573041644.db2.gz PVYYFYTXAKSXEA-UHFFFAOYSA-N 0 0 182.175 0.041 10 0 ACAERN CN1CCC(c2noc(C=O)n2)CC1 257934033 573041649 /nfs/dbraw/zinc/04/16/49/573041649.db2.gz HGQRJEHPTJHTQU-UHFFFAOYSA-N 0 0 195.222 0.691 10 0 ACAERN CCSC(=O)c1[nH]cnc1N 257927711 573043662 /nfs/dbraw/zinc/04/36/62/573043662.db2.gz OQKUXSUVONFNTO-UHFFFAOYSA-N 0 0 171.225 0.885 10 0 ACAERN CCNc1ccc(N)n1O 104590471 573043669 /nfs/dbraw/zinc/04/36/69/573043669.db2.gz OATPUAMYAVJVDM-UHFFFAOYSA-N 0 0 141.174 0.739 10 0 ACAERN CCOCc1cc(N)n2nccc2n1 141824294 573042337 /nfs/dbraw/zinc/04/23/37/573042337.db2.gz FCJQRAMVLQJQEB-UHFFFAOYSA-N 0 0 192.222 0.848 10 0 ACAERN CCc1cn(CC(C)C)c(=O)[nH]c1=O 85486719 573042354 /nfs/dbraw/zinc/04/23/54/573042354.db2.gz DXUZRSNEYPOTFJ-UHFFFAOYSA-N 0 0 196.250 0.755 10 0 ACAERN OCCCn1nnc2cc(O)ccc21 77019017 573042412 /nfs/dbraw/zinc/04/24/12/573042412.db2.gz YXMATVXZWNTRPA-UHFFFAOYSA-N 0 0 193.206 0.519 10 0 ACAERN Cn1cc(-c2cccc(CO)c2)nn1 404795127 573042462 /nfs/dbraw/zinc/04/24/62/573042462.db2.gz INQZAOLHJAJRIU-UHFFFAOYSA-N 0 0 189.218 0.974 10 0 ACAERN COC(=O)[C@H](N)CC(=O)n1cccc1 259599886 573042465 /nfs/dbraw/zinc/04/24/65/573042465.db2.gz CQCBJFXZWLYVSN-SSDOTTSWSA-N 0 0 196.206 0.019 10 0 ACAERN CCN1C(=O)NCC[C@@H]1C 238250441 573042484 /nfs/dbraw/zinc/04/24/84/573042484.db2.gz LMXSOSMDILNZOZ-LURJTMIESA-N 0 0 142.202 0.810 10 0 ACAERN CCOC(=O)c1c[nH]c(=O)cc1N 259599892 573042498 /nfs/dbraw/zinc/04/24/98/573042498.db2.gz CQDUOYLIROJKHP-UHFFFAOYSA-N 0 0 182.179 0.546 10 0 ACAERN CCC(CO)(OC)OC 113967808 573042544 /nfs/dbraw/zinc/04/25/44/573042544.db2.gz ZDKJKTDJMGSIRK-UHFFFAOYSA-N 0 0 134.175 0.378 10 0 ACAERN C[C@@H](/C=C\[C@@H](C)[NH3+])C(=O)[O-] 211952420 573042599 /nfs/dbraw/zinc/04/25/99/573042599.db2.gz JSNMGIPRYKRLBL-MDQSYURESA-N 0 0 143.186 0.611 10 0 ACAERN CC[C@H](O)C(=O)N(CC)CC(F)F 308233768 573042607 /nfs/dbraw/zinc/04/26/07/573042607.db2.gz QALKFLILKPTIID-LURJTMIESA-N 0 0 195.209 0.871 10 0 ACAERN CCC[C@@H](O)C(=O)c1ncnn1C 308236959 573042624 /nfs/dbraw/zinc/04/26/24/573042624.db2.gz WNJCCZRWFFJEHG-ZCFIWIBFSA-N 0 0 183.211 0.159 10 0 ACAERN O=C([O-])[C@@H]1COC[C@H](C2CCC2)[NH2+]1 257933477 573042649 /nfs/dbraw/zinc/04/26/49/573042649.db2.gz TZPZXNXEBLFKJT-SFYZADRCSA-N 0 0 185.223 0.228 10 0 ACAERN CN(C)Cc1nc(N)co1 257933635 573042673 /nfs/dbraw/zinc/04/26/73/573042673.db2.gz UFGJOCJFQXDFIP-UHFFFAOYSA-N 0 0 141.174 0.318 10 0 ACAERN CCc1cn(CC)c(=O)[nH]c1=O 85486733 573042694 /nfs/dbraw/zinc/04/26/94/573042694.db2.gz CDJNIKWPTUOGQX-UHFFFAOYSA-N 0 0 168.196 0.119 10 0 ACAERN CCc1ncoc1CC(=O)OC 259599882 573042697 /nfs/dbraw/zinc/04/26/97/573042697.db2.gz CPZQFRNVKZGBQM-UHFFFAOYSA-N 0 0 169.180 0.953 10 0 ACAERN OCc1ccnc(O[C@H]2CCOC2)c1 82455042 573042714 /nfs/dbraw/zinc/04/27/14/573042714.db2.gz VFBVFAGYMBJFLW-VIFPVBQESA-N 0 0 195.218 0.742 10 0 ACAERN COC(=O)[C@@H](N)CC(=O)n1cccc1 259599890 573042724 /nfs/dbraw/zinc/04/27/24/573042724.db2.gz CQCBJFXZWLYVSN-ZETCQYMHSA-N 0 0 196.206 0.019 10 0 ACAERN CC1C(=O)N=C(CNC2CC2)NC1=O 82450530 573042732 /nfs/dbraw/zinc/04/27/32/573042732.db2.gz ZCBPPHNIYVHQCW-UHFFFAOYSA-N 0 0 195.222 0.036 10 0 ACAERN CC(C)(C)CN1C(=O)OC[C@@H]1CO 257933585 573042851 /nfs/dbraw/zinc/04/28/51/573042851.db2.gz BNVFADAIROYHLZ-ZETCQYMHSA-N 0 0 187.239 0.846 10 0 ACAERN [NH3+][C@H]1CSC[C@@H]1CCC(=O)[O-] 257927999 573042815 /nfs/dbraw/zinc/04/28/15/573042815.db2.gz SIUVLPKGZWALBK-WDSKDSINSA-N 0 0 175.253 0.542 10 0 ACAERN O=Cc1cn(CCCF)nn1 88027738 573042816 /nfs/dbraw/zinc/04/28/16/573042816.db2.gz POAQYPDOSPAKQR-UHFFFAOYSA-N 0 0 157.148 0.450 10 0 ACAERN CC(=O)CO[C@H]1CCOC1 82454056 573042825 /nfs/dbraw/zinc/04/28/25/573042825.db2.gz YJCZCTPXVNDKLZ-ZETCQYMHSA-N 0 0 144.170 0.381 10 0 ACAERN [NH3+]CC1(F)CCC(C(=O)[O-])CC1 257928140 573042836 /nfs/dbraw/zinc/04/28/36/573042836.db2.gz SNXPKLNRVHVBCE-UHFFFAOYSA-N 0 0 175.203 0.928 10 0 ACAERN CC(=O)c1cc2c(nc1N)COC2 257928104 573042845 /nfs/dbraw/zinc/04/28/45/573042845.db2.gz SNGGYLRDUFAVBH-UHFFFAOYSA-N 0 0 178.191 0.897 10 0 ACAERN C[C@@H](O)CCN1OC2(CC2)CC1=O 257928101 573042877 /nfs/dbraw/zinc/04/28/77/573042877.db2.gz SNDODVOXIYCUEQ-SSDOTTSWSA-N 0 0 185.223 0.454 10 0 ACAERN CCc1oncc1C(N)=O 104590773 573042888 /nfs/dbraw/zinc/04/28/88/573042888.db2.gz OUAWEPPBGSVAAD-UHFFFAOYSA-N 0 0 140.142 0.336 10 0 ACAERN CCCc1nc(N)c(CC)c(=O)[nH]1 82450821 573042933 /nfs/dbraw/zinc/04/29/33/573042933.db2.gz YXVWQTQBUBNBFB-UHFFFAOYSA-N 0 0 181.239 0.867 10 0 ACAERN C/C=C\CNC(N)=O 104591094 573042945 /nfs/dbraw/zinc/04/29/45/573042945.db2.gz VFZBVCCXSCVAGU-IHWYPQMZSA-N 0 0 114.148 0.231 10 0 ACAERN [NH3+][C@H]1CSC[C@H]1CCC(=O)[O-] 257927998 573042984 /nfs/dbraw/zinc/04/29/84/573042984.db2.gz SIUVLPKGZWALBK-RITPCOANSA-N 0 0 175.253 0.542 10 0 ACAERN CCO[C@@H](O)/C=C(\C)N 104591666 573042968 /nfs/dbraw/zinc/04/29/68/573042968.db2.gz BIBDRUQXDBDXSA-BMMSZFGTSA-N 0 0 131.175 0.204 10 0 ACAERN COC(=O)CNc1nc(C)ccc1N 88034726 573042973 /nfs/dbraw/zinc/04/29/73/573042973.db2.gz ADFFJPGHYUGOMP-UHFFFAOYSA-N 0 0 195.222 0.557 10 0 ACAERN COCC[C@H](C(=O)[O-])[NH+]1CCC1 257933333 573042895 /nfs/dbraw/zinc/04/28/95/573042895.db2.gz TWUYQRCVSORATQ-SSDOTTSWSA-N 0 0 173.212 0.182 10 0 ACAERN C/C=C/[C@@]([NH3+])(CC)C(=O)[O-] 104590156 573042905 /nfs/dbraw/zinc/04/29/05/573042905.db2.gz DFLGUCKHKKCGBZ-MZTFZBDOSA-N 0 0 143.186 0.755 10 0 ACAERN OCc1cccc(O[C@H]2CCOC2)n1 82455021 573044727 /nfs/dbraw/zinc/04/47/27/573044727.db2.gz ZYFLMNRIDZQXTK-VIFPVBQESA-N 0 0 195.218 0.742 10 0 ACAERN NC1=C[C@@H](O)CCC1 104589289 573043068 /nfs/dbraw/zinc/04/30/68/573043068.db2.gz ZCLWZPWEHZCYQF-LURJTMIESA-N 0 0 113.160 0.374 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1N1CNCC1=O 717067407 573043103 /nfs/dbraw/zinc/04/31/03/573043103.db2.gz PNHILZIHSLYPAX-RYPBNFRJSA-N 0 0 180.251 0.420 10 0 ACAERN CCCC/C=C(\N)C(N)=O 104591762 573043116 /nfs/dbraw/zinc/04/31/16/573043116.db2.gz TUYMMVYDGLJNRY-WAYWQWQTSA-N 0 0 142.202 0.505 10 0 ACAERN COCc1nc(N)c[nH]1 257933695 573043122 /nfs/dbraw/zinc/04/31/22/573043122.db2.gz UGVZXDZDFRERDV-UHFFFAOYSA-N 0 0 127.147 0.138 10 0 ACAERN CC1(OCCO)CC1 113971451 573043128 /nfs/dbraw/zinc/04/31/28/573043128.db2.gz TYIFOPYCGBVBFC-UHFFFAOYSA-N 0 0 116.160 0.548 10 0 ACAERN CCOC1OC(=O)C=C1N 104588557 573043144 /nfs/dbraw/zinc/04/31/44/573043144.db2.gz KXXPSXXGAUOWPB-UHFFFAOYSA-N 0 0 143.142 0.098 10 0 ACAERN OCc1cnn(CCCF)c1 88026929 573043159 /nfs/dbraw/zinc/04/31/59/573043159.db2.gz JNKWKQVMLUPPBI-UHFFFAOYSA-N 0 0 158.176 0.735 10 0 ACAERN OCc1ccc(O[C@@H]2CCOC2)nc1 82455059 573043165 /nfs/dbraw/zinc/04/31/65/573043165.db2.gz JQRPPEYWPSHHQL-SECBINFHSA-N 0 0 195.218 0.742 10 0 ACAERN C[C@@](N)(F)C(F)F 104591769 573043188 /nfs/dbraw/zinc/04/31/88/573043188.db2.gz MECOXCGGCKTPFD-VKHMYHEASA-N 0 0 113.082 0.896 10 0 ACAERN [NH3+][C@H](C[C@H]1CCCCC1=O)C(=O)[O-] 113966057 573043196 /nfs/dbraw/zinc/04/31/96/573043196.db2.gz BZWDLEQKRVDHFF-RNFRBKRXSA-N 0 0 185.223 0.548 10 0 ACAERN O=C([O-])c1cnc(C2C[NH2+]C2)s1 257928003 573043199 /nfs/dbraw/zinc/04/31/99/573043199.db2.gz SJDVRBXMXADCFO-UHFFFAOYSA-N 0 0 184.220 0.528 10 0 ACAERN O=C([O-])CC[NH2+]CCCn1cccn1 128470352 573043209 /nfs/dbraw/zinc/04/32/09/573043209.db2.gz VDSYTHACRCZNJB-UHFFFAOYSA-N 0 0 197.238 0.338 10 0 ACAERN CCC[C@@H]1C[C@@H]1C(=O)NOCCO 308248122 573043210 /nfs/dbraw/zinc/04/32/10/573043210.db2.gz YVPUODWPKYGHDO-SFYZADRCSA-N 0 0 187.239 0.463 10 0 ACAERN COC(=O)CCOC[C@@H]1CCOC1 49688124 573043242 /nfs/dbraw/zinc/04/32/42/573043242.db2.gz GDJCHBDZXAQQHH-MRVPVSSYSA-N 0 0 188.223 0.603 10 0 ACAERN O=C([O-])[C@@H]1COC[C@@H](C2CCC2)[NH2+]1 257933479 573043247 /nfs/dbraw/zinc/04/32/47/573043247.db2.gz TZPZXNXEBLFKJT-YUMQZZPRSA-N 0 0 185.223 0.228 10 0 ACAERN CCn1nnc2cc(CO)ccc21 77019034 573043269 /nfs/dbraw/zinc/04/32/69/573043269.db2.gz OYQJPCZXTJMTGP-UHFFFAOYSA-N 0 0 177.207 0.944 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C2(CC2)C1 257933698 573043285 /nfs/dbraw/zinc/04/32/85/573043285.db2.gz AZUFMQXRCBYFTB-RXMQYKEDSA-N 0 0 141.170 0.213 10 0 ACAERN NO[C@@H](CCO)C(F)(F)F 257934017 573043292 /nfs/dbraw/zinc/04/32/92/573043292.db2.gz BCCGPOZSKPHESQ-VKHMYHEASA-N 0 0 159.107 0.190 10 0 ACAERN [NH3+][C@@H](C[C@@H]1CCCCC1=O)C(=O)[O-] 113966051 573043320 /nfs/dbraw/zinc/04/33/20/573043320.db2.gz BZWDLEQKRVDHFF-BQBZGAKWSA-N 0 0 185.223 0.548 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])CC12CC2 104589905 573043328 /nfs/dbraw/zinc/04/33/28/573043328.db2.gz QOLADYIAXULPBE-SSDOTTSWSA-N 0 0 141.170 0.343 10 0 ACAERN Cc1c(N)nc(CC(C)C)[nH]c1=O 82450723 573043333 /nfs/dbraw/zinc/04/33/33/573043333.db2.gz PLHIPMUVRZSRKI-UHFFFAOYSA-N 0 0 181.239 0.859 10 0 ACAERN COC(=O)CNCCCF 88024312 573043335 /nfs/dbraw/zinc/04/33/35/573043335.db2.gz QHOWIKAKMRRCIX-UHFFFAOYSA-N 0 0 149.165 0.109 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])C[C@@H]1C1CC1 104588445 573043366 /nfs/dbraw/zinc/04/33/66/573043366.db2.gz UYSKIGIVVFKPAL-VDTYLAMSSA-N 0 0 141.170 0.198 10 0 ACAERN O=C(NCCO)N[C@H]1CCCS1 258472894 573043369 /nfs/dbraw/zinc/04/33/69/573043369.db2.gz KYLPRKHGJGZYPL-ZCFIWIBFSA-N 0 0 190.268 0.131 10 0 ACAERN Cn1cnc(-c2cncc(=S)[nH]2)n1 714809121 573043408 /nfs/dbraw/zinc/04/34/08/573043408.db2.gz BDNHNKVBECHZKO-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN NC(=S)CO[C@H]1CCOC1 82453771 573043439 /nfs/dbraw/zinc/04/34/39/573043439.db2.gz CRLLYRPNOBNSNN-YFKPBYRVSA-N 0 0 161.226 0.078 10 0 ACAERN O=S1(=O)NCCNc2ccccc21 113928935 573043449 /nfs/dbraw/zinc/04/34/49/573043449.db2.gz ZRZCTHXIQSYCTI-UHFFFAOYSA-N 0 0 198.247 0.390 10 0 ACAERN CN(C(N)=O)N1CCCC1 104590895 573044704 /nfs/dbraw/zinc/04/47/04/573044704.db2.gz KELDPESEQJGGTF-UHFFFAOYSA-N 0 0 143.190 0.008 10 0 ACAERN CCC[C@@H](O)[C@@](C)(O)C(C)=O 238258618 573044734 /nfs/dbraw/zinc/04/47/34/573044734.db2.gz ZVVKNSOQIYERNY-SFYZADRCSA-N 0 0 160.213 0.487 10 0 ACAERN C[C@H](F)C(F)(F)C(N)=O 104590778 573043486 /nfs/dbraw/zinc/04/34/86/573043486.db2.gz NRGBUGMONYSUKP-REOHCLBHSA-N 0 0 141.092 0.465 10 0 ACAERN OCc1cccnc1O[C@@H]1CCOC1 82455043 573043488 /nfs/dbraw/zinc/04/34/88/573043488.db2.gz OGJDIPPQVFMNSP-SECBINFHSA-N 0 0 195.218 0.742 10 0 ACAERN C/C(=C\C(=O)[O-])[C@H](C)[NH3+] 104590147 573043493 /nfs/dbraw/zinc/04/34/93/573043493.db2.gz JFRIZQHXXPSHQA-BHYDHMSTSA-N 0 0 129.159 0.365 10 0 ACAERN COc1cc(NC[C@@H](C)O)nc(C)n1 85485457 573043536 /nfs/dbraw/zinc/04/35/36/573043536.db2.gz NQHKRGAMINVZLH-ZCFIWIBFSA-N 0 0 197.238 0.586 10 0 ACAERN NC(=O)c1cccc2c(=O)c12 104591962 573043552 /nfs/dbraw/zinc/04/35/52/573043552.db2.gz PNLZVMZKJGNWSD-UHFFFAOYSA-N 0 0 147.133 0.175 10 0 ACAERN O=C(Cc1cncnc1)OCCF 308248239 573044736 /nfs/dbraw/zinc/04/47/36/573044736.db2.gz ZATMPIVZTCZRGJ-UHFFFAOYSA-N 0 0 184.170 0.532 10 0 ACAERN N[C@@H]1C(=O)O[C@@H]2CCC[C@H]12 104590178 573043583 /nfs/dbraw/zinc/04/35/83/573043583.db2.gz RMXJQSYXVKBIOR-JKUQZMGJSA-N 0 0 141.170 0.039 10 0 ACAERN Nc1nnc2cccc(O)n12 257933975 573043585 /nfs/dbraw/zinc/04/35/85/573043585.db2.gz BAUJJLNLORXMON-UHFFFAOYSA-N 0 0 150.141 0.017 10 0 ACAERN C[C@H]1C[C@H](C)N(c2nnc(CN)o2)C1 235691948 573043590 /nfs/dbraw/zinc/04/35/90/573043590.db2.gz ATNBLOUPKNEODT-BQBZGAKWSA-N 0 0 196.254 0.763 10 0 ACAERN O=Cc1ccn2nc(CCO)nc2c1 257927933 573043598 /nfs/dbraw/zinc/04/35/98/573043598.db2.gz ISVKVFQKHXKPMB-UHFFFAOYSA-N 0 0 191.190 0.077 10 0 ACAERN CC[C@H](C)ONC(=O)NC[C@H](C)O 308248224 573043599 /nfs/dbraw/zinc/04/35/99/573043599.db2.gz ZAEKLEJLBXRVDU-BQBZGAKWSA-N 0 0 190.243 0.397 10 0 ACAERN [NH3+][C@@H]1CSC[C@H]1CCC(=O)[O-] 257927997 573043604 /nfs/dbraw/zinc/04/36/04/573043604.db2.gz SIUVLPKGZWALBK-PHDIDXHHSA-N 0 0 175.253 0.542 10 0 ACAERN CCc1cn(C(F)F)c(=O)[nH]c1=O 85486731 573043671 /nfs/dbraw/zinc/04/36/71/573043671.db2.gz ROXHEBIMQSCOIQ-UHFFFAOYSA-N 0 0 190.149 0.494 10 0 ACAERN CC(F)(F)[C@@H](C[NH3+])C(=O)[O-] 258472999 573043688 /nfs/dbraw/zinc/04/36/88/573043688.db2.gz IMUOXHHMOSJPEV-VKHMYHEASA-N 0 0 153.128 0.301 10 0 ACAERN CONCCCF 88025053 573043731 /nfs/dbraw/zinc/04/37/31/573043731.db2.gz UEESCOSNJMBITL-UHFFFAOYSA-N 0 0 107.128 0.497 10 0 ACAERN Nc1cccnc1O[C@@H]1CCOC1 82452639 573043751 /nfs/dbraw/zinc/04/37/51/573043751.db2.gz WLNBHKZFBPTGQJ-SSDOTTSWSA-N 0 0 180.207 0.832 10 0 ACAERN C[C@H]1OCC[C@]1(C)n1cnnc1CO 235691872 573043755 /nfs/dbraw/zinc/04/37/55/573043755.db2.gz VMBUWHUMZXCSJS-APPZFPTMSA-N 0 0 197.238 0.294 10 0 ACAERN CNc1ncnc(OC)c1C 85485202 573043767 /nfs/dbraw/zinc/04/37/67/573043767.db2.gz HODMTVCFARWWPR-UHFFFAOYSA-N 0 0 153.185 0.835 10 0 ACAERN CC(=O)c1cnn(C)c1F 259318472 573043792 /nfs/dbraw/zinc/04/37/92/573043792.db2.gz OCNSKECXINGZTM-UHFFFAOYSA-N 0 0 142.133 0.762 10 0 ACAERN Cn1ccc(C(=O)OCCF)cc1=O 739325520 573043863 /nfs/dbraw/zinc/04/38/63/573043863.db2.gz CHLGXBXQANTBKL-UHFFFAOYSA-N 0 0 199.181 0.512 10 0 ACAERN CCSC(=N)NC(N)=O 104589712 573043887 /nfs/dbraw/zinc/04/38/87/573043887.db2.gz BUGIUYTWGZDZBF-UHFFFAOYSA-N 0 0 147.203 0.343 10 0 ACAERN COc1cc(N[C@H](C)CO)nc(C)n1 85485462 573043897 /nfs/dbraw/zinc/04/38/97/573043897.db2.gz VKTGBHYTTFATHI-ZCFIWIBFSA-N 0 0 197.238 0.586 10 0 ACAERN Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1F 113887689 573043929 /nfs/dbraw/zinc/04/39/29/573043929.db2.gz RRGQQDFYSCCXER-UHFFFAOYSA-N 0 0 194.165 0.664 10 0 ACAERN [NH3+]C/C=C/[C@@H]1C[C@H]1C(=O)[O-] 104591368 573043930 /nfs/dbraw/zinc/04/39/30/573043930.db2.gz PYXXECJDZWSXKS-IYTQHBPKSA-N 0 0 141.170 0.222 10 0 ACAERN FCCCn1cncn1 88027149 573043943 /nfs/dbraw/zinc/04/39/43/573043943.db2.gz RLGMJQTVMLTQJT-UHFFFAOYSA-N 0 0 129.138 0.638 10 0 ACAERN COC[C@@H](C)[C@@]1(CO)CCOC1 128465479 573043954 /nfs/dbraw/zinc/04/39/54/573043954.db2.gz NPTBHJVCGQMVEE-RKDXNWHRSA-N 0 0 174.240 0.668 10 0 ACAERN Nc1cc(O)c2c(c1)CC(=O)N2 257927716 573043978 /nfs/dbraw/zinc/04/39/78/573043978.db2.gz OQSUYDLTLSBZOB-UHFFFAOYSA-N 0 0 164.164 0.469 10 0 ACAERN O=C([O-])CC[NH2+]CCCF 88026031 573044007 /nfs/dbraw/zinc/04/40/07/573044007.db2.gz OTCYYDHXBLZEFY-UHFFFAOYSA-N 0 0 149.165 0.410 10 0 ACAERN O=C(NCCO)N[C@@H]1CCCS1 258472855 573044021 /nfs/dbraw/zinc/04/40/21/573044021.db2.gz KYLPRKHGJGZYPL-LURJTMIESA-N 0 0 190.268 0.131 10 0 ACAERN C[C@H](O)n1cccn1 113988191 573044025 /nfs/dbraw/zinc/04/40/25/573044025.db2.gz UOHWJOYPSCOGLU-YFKPBYRVSA-N 0 0 112.132 0.394 10 0 ACAERN [NH3+][C@H](C[C@H]1CCCC1=O)C(=O)[O-] 113966315 573044043 /nfs/dbraw/zinc/04/40/43/573044043.db2.gz AMNVEFVSTOVUPU-PHDIDXHHSA-N 0 0 171.196 0.158 10 0 ACAERN CCCc1c(N)[nH]c(NC)nc1=O 82450067 573044054 /nfs/dbraw/zinc/04/40/54/573044054.db2.gz PUVYMXQPMGJAJH-UHFFFAOYSA-N 0 0 182.227 0.346 10 0 ACAERN C=CC(=C)C(N)=O 104590746 573044059 /nfs/dbraw/zinc/04/40/59/573044059.db2.gz XBIPWOJKRZBTQK-UHFFFAOYSA-N 0 0 97.117 0.214 10 0 ACAERN CSCc1nc(N)c(C)c(=O)[nH]1 82450750 573044767 /nfs/dbraw/zinc/04/47/67/573044767.db2.gz QXYSXKKTXCTQPU-UHFFFAOYSA-N 0 0 185.252 0.524 10 0 ACAERN Nc1nn[nH]c1COc1ccccc1 257927845 573044092 /nfs/dbraw/zinc/04/40/92/573044092.db2.gz OTQWAUOMAIFZSG-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN [NH3+][C@@]1(CC(=O)[O-])CC12CC2 104589909 573044109 /nfs/dbraw/zinc/04/41/09/573044109.db2.gz QOLADYIAXULPBE-ZETCQYMHSA-N 0 0 141.170 0.343 10 0 ACAERN CO/C(C)=C(\C)C(N)=O 104589510 573044116 /nfs/dbraw/zinc/04/41/16/573044116.db2.gz QTPIGLJOZVLNRR-SNAWJCMRSA-N 0 0 129.159 0.412 10 0 ACAERN CCCC[C@@H](O)C(=O)N(C)OCC 308248193 573044117 /nfs/dbraw/zinc/04/41/17/573044117.db2.gz YYPIFZQYYRJKIX-MRVPVSSYSA-N 0 0 189.255 0.947 10 0 ACAERN Nc1c[nH]c(C(=O)O[C@@H]2CCOC2)c1 82454802 573044123 /nfs/dbraw/zinc/04/41/23/573044123.db2.gz ZLINZUCQCTXHSM-SSDOTTSWSA-N 0 0 196.206 0.543 10 0 ACAERN CN[C@@H](NN)c1ccc(F)cc1F 259319637 573044131 /nfs/dbraw/zinc/04/41/31/573044131.db2.gz RIRQEGLZPMRZGR-QMMMGPOBSA-N 0 0 187.193 0.646 10 0 ACAERN NC(=S)CO[C@@H]1CCOC1 82453769 573044139 /nfs/dbraw/zinc/04/41/39/573044139.db2.gz CRLLYRPNOBNSNN-RXMQYKEDSA-N 0 0 161.226 0.078 10 0 ACAERN CCCC[C@H](O)C(=O)N(C)OCC 308248194 573044165 /nfs/dbraw/zinc/04/41/65/573044165.db2.gz YYPIFZQYYRJKIX-QMMMGPOBSA-N 0 0 189.255 0.947 10 0 ACAERN CCOC(=O)[C@H](O)C(C)(C)Cl 238257833 573044180 /nfs/dbraw/zinc/04/41/80/573044180.db2.gz QTKOVVUPMMLMFO-YFKPBYRVSA-N 0 0 180.631 0.928 10 0 ACAERN CSCc1cc(N)n(C)n1 257927792 573044190 /nfs/dbraw/zinc/04/41/90/573044190.db2.gz OSMXJIBAYLLCCM-UHFFFAOYSA-N 0 0 157.242 0.865 10 0 ACAERN CCOC(=O)CNc1ncc(F)cn1 128459348 573044200 /nfs/dbraw/zinc/04/42/00/573044200.db2.gz FLQRTXFRVXHIGZ-UHFFFAOYSA-N 0 0 199.185 0.591 10 0 ACAERN [O-]c1cnn(C[C@@H]2CCC[NH2+]2)c1 257933330 573044214 /nfs/dbraw/zinc/04/42/14/573044214.db2.gz KXJMJHMDLCRNFB-ZETCQYMHSA-N 0 0 167.212 0.341 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1CNC(=O)CON 717082751 573044221 /nfs/dbraw/zinc/04/42/21/573044221.db2.gz XJXUMYOQSXUDCN-HXFLIBJXSA-N 0 0 198.266 0.285 10 0 ACAERN CCc1c(N)nc(CSC)[nH]c1=O 82450828 573044226 /nfs/dbraw/zinc/04/42/26/573044226.db2.gz VAMCDTPXRQCHJW-UHFFFAOYSA-N 0 0 199.279 0.778 10 0 ACAERN COCC[C@@H](C(=O)[O-])[NH+]1CCC1 257933334 573044230 /nfs/dbraw/zinc/04/42/30/573044230.db2.gz TWUYQRCVSORATQ-ZETCQYMHSA-N 0 0 173.212 0.182 10 0 ACAERN CCC(=O)CO[C@H]1CCOC1 82454356 573044343 /nfs/dbraw/zinc/04/43/43/573044343.db2.gz CDTJXQHQXHDSSG-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN C[NH2+][C@@H](C)Cc1nc(C(=O)[O-])co1 257933351 573044357 /nfs/dbraw/zinc/04/43/57/573044357.db2.gz TWYCANGFFHCGPA-YFKPBYRVSA-N 0 0 184.195 0.523 10 0 ACAERN CC(=O)CN1O[C@H](C2CC2)CC1=O 257933464 573044369 /nfs/dbraw/zinc/04/43/69/573044369.db2.gz TZLPREPVRQGYBH-QMMMGPOBSA-N 0 0 183.207 0.518 10 0 ACAERN C[C@](N)(F)C(F)F 104591773 573044388 /nfs/dbraw/zinc/04/43/88/573044388.db2.gz MECOXCGGCKTPFD-GSVOUGTGSA-N 0 0 113.082 0.896 10 0 ACAERN CC1=N[C@H](N)C(Cl)=C(C)N1 238258145 573044412 /nfs/dbraw/zinc/04/44/12/573044412.db2.gz KWMWSPLHVMGPTE-LURJTMIESA-N 0 0 159.620 0.763 10 0 ACAERN CCO[C@H](C)NC=O 104589056 573044416 /nfs/dbraw/zinc/04/44/16/573044416.db2.gz SCIZUMQARSPVKK-RXMQYKEDSA-N 0 0 117.148 0.115 10 0 ACAERN Cc1nn(C)c(O[C@H]2CCOC2)c1N 82452638 573044432 /nfs/dbraw/zinc/04/44/32/573044432.db2.gz VYVXOPIEJHRASM-ZETCQYMHSA-N 0 0 197.238 0.478 10 0 ACAERN O=C(O[C@H]1CCOC1)[C@H]1CCCCN1 82454278 573044437 /nfs/dbraw/zinc/04/44/37/573044437.db2.gz XVRDBSFMAAOWOJ-DTWKUNHWSA-N 0 0 199.250 0.461 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CNC(=O)CON 717082754 573044453 /nfs/dbraw/zinc/04/44/53/573044453.db2.gz XJXUMYOQSXUDCN-XGEHTFHBSA-N 0 0 198.266 0.285 10 0 ACAERN Nc1cccnc1O[C@H]1CCOC1 82452641 573044455 /nfs/dbraw/zinc/04/44/55/573044455.db2.gz WLNBHKZFBPTGQJ-ZETCQYMHSA-N 0 0 180.207 0.832 10 0 ACAERN CC1=NC(C)(C)N=C1NCCO 238258040 573044492 /nfs/dbraw/zinc/04/44/92/573044492.db2.gz ZQFDZUCYVWANTE-UHFFFAOYSA-N 0 0 169.228 0.177 10 0 ACAERN COc1ccsc1CNN 88028336 573044531 /nfs/dbraw/zinc/04/45/31/573044531.db2.gz OWQLGSHLWGBRKV-UHFFFAOYSA-N 0 0 158.226 0.720 10 0 ACAERN COC(=O)COC[C@@H]1CCOC1 49688120 573044558 /nfs/dbraw/zinc/04/45/58/573044558.db2.gz YYCGZXXARFNHBI-SSDOTTSWSA-N 0 0 174.196 0.213 10 0 ACAERN Cc1c(N)[nH]c(N2CCCC2)nc1=O 82450757 573044789 /nfs/dbraw/zinc/04/47/89/573044789.db2.gz RFOJJYHDUJLBHQ-UHFFFAOYSA-N 0 0 194.238 0.261 10 0 ACAERN [NH3+]CCCCC(=O)C(=O)[O-] 104588792 573044639 /nfs/dbraw/zinc/04/46/39/573044639.db2.gz KKOQJRNPTCAJEY-HWKANZROSA-N 0 0 145.158 0.252 10 0 ACAERN CCCc1c(O)nc(NC)[nH]c1=O 82450057 573044849 /nfs/dbraw/zinc/04/48/49/573044849.db2.gz IKMSOMNPQQGOFF-UHFFFAOYSA-N 0 0 183.211 0.470 10 0 ACAERN COCc1nc(N)c(C(C)C)c(=O)[nH]1 82450938 573044864 /nfs/dbraw/zinc/04/48/64/573044864.db2.gz AHIIZTUHGLAOBY-UHFFFAOYSA-N 0 0 197.238 0.622 10 0 ACAERN OCc1ncnn1CCCF 88026934 573044902 /nfs/dbraw/zinc/04/49/02/573044902.db2.gz OLSAXWQRVVZCDD-UHFFFAOYSA-N 0 0 159.164 0.130 10 0 ACAERN CCc1nnc(N)nc1C 104591480 573044907 /nfs/dbraw/zinc/04/49/07/573044907.db2.gz UPHCZWPUOYMRGH-UHFFFAOYSA-N 0 0 138.174 0.325 10 0 ACAERN COc1ccsc1C(=O)NC#N 88028752 573044923 /nfs/dbraw/zinc/04/49/23/573044923.db2.gz IQYGZFDJIXYSOS-UHFFFAOYSA-N 0 0 182.204 0.968 10 0 ACAERN CCNc1nc(N(C)C)ncc1N 238258113 573044940 /nfs/dbraw/zinc/04/49/40/573044940.db2.gz HJLHGXDMZYBIRO-UHFFFAOYSA-N 0 0 181.243 0.557 10 0 ACAERN NC1=C[C@H](O)CCC1 104589292 573044944 /nfs/dbraw/zinc/04/49/44/573044944.db2.gz ZCLWZPWEHZCYQF-ZCFIWIBFSA-N 0 0 113.160 0.374 10 0 ACAERN NC(=S)CCO[C@H]1CCOC1 82453757 573044950 /nfs/dbraw/zinc/04/49/50/573044950.db2.gz YPWSCAQBHVUGKQ-LURJTMIESA-N 0 0 175.253 0.468 10 0 ACAERN O=C1C=C(NCC(F)F)CO1 113976057 573044985 /nfs/dbraw/zinc/04/49/85/573044985.db2.gz VLVQKHOAIGBZTD-UHFFFAOYSA-N 0 0 163.123 0.282 10 0 ACAERN CCN(C(=O)NC[C@@H](C)O)C(C)C 308233826 573044986 /nfs/dbraw/zinc/04/49/86/573044986.db2.gz QCTVKIUIZLIYOH-MRVPVSSYSA-N 0 0 188.271 0.807 10 0 ACAERN CCOC(=O)c1cc(O)c(N)c(O)c1 238259318 573044990 /nfs/dbraw/zinc/04/49/90/573044990.db2.gz PVBWYIHGNRONJD-UHFFFAOYSA-N 0 0 197.190 0.857 10 0 ACAERN CCc1coc([C@H]2COCCN2)n1 257934575 573045086 /nfs/dbraw/zinc/04/50/86/573045086.db2.gz UCAMRFNRJGIEHT-MRVPVSSYSA-N 0 0 182.223 0.898 10 0 ACAERN CCOC(=O)c1cc(NC=O)nn1C 238259194 573045099 /nfs/dbraw/zinc/04/50/99/573045099.db2.gz OVZGRGQWCHQZAT-UHFFFAOYSA-N 0 0 197.194 0.165 10 0 ACAERN Nc1cncc(N2CCC[C@@H]2CO)n1 85485913 573045104 /nfs/dbraw/zinc/04/51/04/573045104.db2.gz ASDLYZGFXFVBNA-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CNC(=O)CON 717082752 573045111 /nfs/dbraw/zinc/04/51/11/573045111.db2.gz XJXUMYOQSXUDCN-LURQLKTLSA-N 0 0 198.266 0.285 10 0 ACAERN COC(=O)[C@@H]1COC[C@H](C(C)C)N1 257934633 573045114 /nfs/dbraw/zinc/04/51/14/573045114.db2.gz UCWJCSUUGLRUOZ-SFYZADRCSA-N 0 0 187.239 0.172 10 0 ACAERN Cc1c(N)nc(C2CC2)[nH]c1=O 82450721 573045144 /nfs/dbraw/zinc/04/51/44/573045144.db2.gz SNVASEBAJIXXLN-UHFFFAOYSA-N 0 0 165.196 0.538 10 0 ACAERN [NH3+][C@H](C[C@@H]1CCCCC1=O)C(=O)[O-] 113966054 573045147 /nfs/dbraw/zinc/04/51/47/573045147.db2.gz BZWDLEQKRVDHFF-NKWVEPMBSA-N 0 0 185.223 0.548 10 0 ACAERN O=C([O-])CC[C@@H]1CC[NH2+]CC[C@@H]1O 257936038 573045178 /nfs/dbraw/zinc/04/51/78/573045178.db2.gz UHRRLSIDJGIYAB-SFYZADRCSA-N 0 0 187.239 0.212 10 0 ACAERN C[C@@H](C(N)=O)C(C)(C)CO 104588547 573045229 /nfs/dbraw/zinc/04/52/29/573045229.db2.gz XRDWFFPDGXUBGS-YFKPBYRVSA-N 0 0 145.202 0.126 10 0 ACAERN OCc1ncc2cc(O)ccn12 257932645 573045239 /nfs/dbraw/zinc/04/52/39/573045239.db2.gz AWOAWCVYOSGJRA-UHFFFAOYSA-N 0 0 164.164 0.532 10 0 ACAERN CCCN(C)C(=O)N[C@H]1C[C@@H]1CO 308247962 573045252 /nfs/dbraw/zinc/04/52/52/573045252.db2.gz YMOSTUNHTKTHME-SFYZADRCSA-N 0 0 186.255 0.419 10 0 ACAERN CCNC(=O)c1ccoc1N 257932754 573045264 /nfs/dbraw/zinc/04/52/64/573045264.db2.gz PGXFGOUISLAZKM-UHFFFAOYSA-N 0 0 154.169 0.612 10 0 ACAERN CCOn1ccc(N)c1N 104590461 573045302 /nfs/dbraw/zinc/04/53/02/573045302.db2.gz MDWRNFGBHOWIEJ-UHFFFAOYSA-N 0 0 141.174 0.101 10 0 ACAERN CC(C)c1c(N)[nH]c(N)nc1=O 82450054 573045305 /nfs/dbraw/zinc/04/53/05/573045305.db2.gz ZANKMRGJKRCFQP-UHFFFAOYSA-N 0 0 168.200 0.058 10 0 ACAERN CCNc1nc[nH]c(=O)c1C=O 238259136 573045315 /nfs/dbraw/zinc/04/53/15/573045315.db2.gz SEVDMUGBISUVJB-UHFFFAOYSA-N 0 0 167.168 0.014 10 0 ACAERN [NH3+][C@@H](C[C@H]1CCCCC1=O)C(=O)[O-] 113966052 573045322 /nfs/dbraw/zinc/04/53/22/573045322.db2.gz BZWDLEQKRVDHFF-RQJHMYQMSA-N 0 0 185.223 0.548 10 0 ACAERN COc1cc(NC2CC(O)C2)ncn1 85485174 573045327 /nfs/dbraw/zinc/04/53/27/573045327.db2.gz RCIPMUOPUKJWIQ-UHFFFAOYSA-N 0 0 195.222 0.420 10 0 ACAERN CCNc1nc(F)c(C)c(=O)[nH]1 238257975 573045333 /nfs/dbraw/zinc/04/53/33/573045333.db2.gz RJUSHMHYDRRXNI-UHFFFAOYSA-N 0 0 171.175 0.649 10 0 ACAERN CCNC(=O)NCC[C@H](O)C(C)C 308247844 573045337 /nfs/dbraw/zinc/04/53/37/573045337.db2.gz YHAVMKZUINZLNE-QMMMGPOBSA-N 0 0 188.271 0.713 10 0 ACAERN NC(=O)OC1CC1 104588581 573045364 /nfs/dbraw/zinc/04/53/64/573045364.db2.gz RZZFOJKGQIYSBE-UHFFFAOYSA-N 0 0 101.105 0.244 10 0 ACAERN Cc1ccc(N)c(N(C)CC(=O)[O-])[nH+]1 88035241 573045374 /nfs/dbraw/zinc/04/53/74/573045374.db2.gz ZCJFAFKNTXNMID-UHFFFAOYSA-N 0 0 195.222 0.493 10 0 ACAERN CCCC(=S)C(N)=O 104589673 573045375 /nfs/dbraw/zinc/04/53/75/573045375.db2.gz WWEFYMYSSCEXOX-ARJAWSKDSA-N 0 0 131.200 0.695 10 0 ACAERN COC(=O)/C=C/[C@H](O)[C@@H](C)CCO 308233844 573045470 /nfs/dbraw/zinc/04/54/70/573045470.db2.gz UXNYJPRQRGTCEF-HENSLRDNSA-N 0 0 188.223 0.095 10 0 ACAERN CCCc1c(N)nc(CC)[nH]c1=O 82450858 573045483 /nfs/dbraw/zinc/04/54/83/573045483.db2.gz MPNKXMXSGGIUPE-UHFFFAOYSA-N 0 0 181.239 0.867 10 0 ACAERN COc1cc(NC[C@H](C)O)nc(C)n1 85485458 573045513 /nfs/dbraw/zinc/04/55/13/573045513.db2.gz NQHKRGAMINVZLH-LURJTMIESA-N 0 0 197.238 0.586 10 0 ACAERN CCC[C@H]1C[C@@H]1C(=O)NOCCO 308248123 573045514 /nfs/dbraw/zinc/04/55/14/573045514.db2.gz YVPUODWPKYGHDO-YUMQZZPRSA-N 0 0 187.239 0.463 10 0 ACAERN CON(Cl)C(N)=O 104591610 573045517 /nfs/dbraw/zinc/04/55/17/573045517.db2.gz MIYDMYVVPSTDDL-UHFFFAOYSA-N 0 0 124.527 0.082 10 0 ACAERN COc1csc(C(=O)CN)c1 88033021 573045523 /nfs/dbraw/zinc/04/55/23/573045523.db2.gz GGQVHZRKVLFUOD-UHFFFAOYSA-N 0 0 171.221 0.898 10 0 ACAERN CCO[C@@H](C)NC=O 104589052 573045531 /nfs/dbraw/zinc/04/55/31/573045531.db2.gz SCIZUMQARSPVKK-YFKPBYRVSA-N 0 0 117.148 0.115 10 0 ACAERN CC[C@@](C)(O)CN1CCCC1=O 123510719 573045571 /nfs/dbraw/zinc/04/55/71/573045571.db2.gz COJRBKUQXPCOTF-SECBINFHSA-N 0 0 171.240 0.770 10 0 ACAERN COc1csc(CNN)c1 88028337 573045583 /nfs/dbraw/zinc/04/55/83/573045583.db2.gz HHFNWHTVBAZVOI-UHFFFAOYSA-N 0 0 158.226 0.720 10 0 ACAERN CCCN(C)C(=O)N[C@@H]1C[C@H]1CO 308247961 573045602 /nfs/dbraw/zinc/04/56/02/573045602.db2.gz YMOSTUNHTKTHME-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN CCOC(=O)c1c(C)nc(C)n1O 259318237 573045603 /nfs/dbraw/zinc/04/56/03/573045603.db2.gz CWYVXGFPKQLKMG-UHFFFAOYSA-N 0 0 184.195 0.914 10 0 ACAERN NC(=S)CCO[C@@H]1CCOC1 82453754 573045620 /nfs/dbraw/zinc/04/56/20/573045620.db2.gz YPWSCAQBHVUGKQ-ZCFIWIBFSA-N 0 0 175.253 0.468 10 0 ACAERN O=C1CC2(CCOCC2)C2(CC2)N1 257935929 573045627 /nfs/dbraw/zinc/04/56/27/573045627.db2.gz UGFBYMQHTAKROL-UHFFFAOYSA-N 0 0 181.235 0.836 10 0 ACAERN CCONCCCF 88025055 573045679 /nfs/dbraw/zinc/04/56/79/573045679.db2.gz CEYJLEDNNRGVMS-UHFFFAOYSA-N 0 0 121.155 0.887 10 0 ACAERN CC(C)C[C@H](NN)c1ncnn1C 308234460 573045682 /nfs/dbraw/zinc/04/56/82/573045682.db2.gz VFUHQHRBTNAZJS-ZETCQYMHSA-N 0 0 183.259 0.366 10 0 ACAERN CNc1nc(=O)c(C(C)C)c(N)[nH]1 82450069 573045683 /nfs/dbraw/zinc/04/56/83/573045683.db2.gz HVZKMLXSSKBRSF-UHFFFAOYSA-N 0 0 182.227 0.517 10 0 ACAERN COc1ncnc(N[C@@H](C)CO)c1C 85485262 573045792 /nfs/dbraw/zinc/04/57/92/573045792.db2.gz QKTZXYCHPNHOLI-LURJTMIESA-N 0 0 197.238 0.586 10 0 ACAERN CC(=O)CO[C@@H]1CCOC1 82454053 573045800 /nfs/dbraw/zinc/04/58/00/573045800.db2.gz YJCZCTPXVNDKLZ-SSDOTTSWSA-N 0 0 144.170 0.381 10 0 ACAERN CC1(O)CN(CCCF)C1 88026821 573045807 /nfs/dbraw/zinc/04/58/07/573045807.db2.gz BJSHDJALKSXOOO-UHFFFAOYSA-N 0 0 147.193 0.413 10 0 ACAERN Nc1nc[nH]c1Cl 104591718 573045844 /nfs/dbraw/zinc/04/58/44/573045844.db2.gz VAJPDWXMFHKDJY-UHFFFAOYSA-N 0 0 117.539 0.645 10 0 ACAERN Cc1cccc(-c2noc(CN)n2)n1 82450961 573045829 /nfs/dbraw/zinc/04/58/29/573045829.db2.gz HLJQEUVNIDJIST-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN O=C1O[C@H]2CCC[C@H]2CN1CCO 257936057 573045832 /nfs/dbraw/zinc/04/58/32/573045832.db2.gz UHYNFVMJXQTOFQ-YUMQZZPRSA-N 0 0 185.223 0.600 10 0 ACAERN C[C@H](C(N)=O)C(C)(C)CO 104588550 573045836 /nfs/dbraw/zinc/04/58/36/573045836.db2.gz XRDWFFPDGXUBGS-RXMQYKEDSA-N 0 0 145.202 0.126 10 0 ACAERN O=C1NCC[C@@H]1c1cccc(O)c1 257935899 573046991 /nfs/dbraw/zinc/04/69/91/573046991.db2.gz UFANJQYYGYBDMX-SECBINFHSA-N 0 0 177.203 0.996 10 0 ACAERN CCOC(=O)Cc1c[nH]nc1N 113921384 573045883 /nfs/dbraw/zinc/04/58/83/573045883.db2.gz HKBXFEPQQRFDGI-UHFFFAOYSA-N 0 0 169.184 0.098 10 0 ACAERN CCCC[S@](=O)CCCO 238258729 573045915 /nfs/dbraw/zinc/04/59/15/573045915.db2.gz ZLCQMMHZDLFKDW-JTQLQIEISA-N 0 0 164.270 0.918 10 0 ACAERN CC(C)/C=C/NC(N)=O 104590712 573045918 /nfs/dbraw/zinc/04/59/18/573045918.db2.gz YVJXWVSGWLOBPQ-ONEGZZNKSA-N 0 0 128.175 0.824 10 0 ACAERN COC(=O)[C@H]1COC[C@H](C(C)C)N1 257934629 573045945 /nfs/dbraw/zinc/04/59/45/573045945.db2.gz UCWJCSUUGLRUOZ-HTQZYQBOSA-N 0 0 187.239 0.172 10 0 ACAERN CCCS[C@H]([NH3+])C(=O)[O-] 104589741 573047000 /nfs/dbraw/zinc/04/70/00/573047000.db2.gz OUOCMZZLEQVNNY-BYPYZUCNSA-N 0 0 149.215 0.499 10 0 ACAERN CC1=C[C@@H]([NH3+])[C@H](C(=O)[O-])C1 104588261 573045959 /nfs/dbraw/zinc/04/59/59/573045959.db2.gz JHTWYDHODRPLCW-PHDIDXHHSA-N 0 0 141.170 0.365 10 0 ACAERN CC[C@@H]([NH3+])[P@@](C)(=O)[O-] 104591472 573045975 /nfs/dbraw/zinc/04/59/75/573045975.db2.gz VAVBTRPBTPCROI-BYPYZUCNSA-N 0 0 137.119 0.581 10 0 ACAERN CCc1[nH][nH]c(=O)c1C 82449666 573045976 /nfs/dbraw/zinc/04/59/76/573045976.db2.gz FHYUXDOSOGAFCR-UHFFFAOYSA-N 0 0 126.159 0.986 10 0 ACAERN CN1C(=O)Cc2c1ccc(N)c2O 257934664 573046009 /nfs/dbraw/zinc/04/60/09/573046009.db2.gz PTFQYFDRXQHUEC-UHFFFAOYSA-N 0 0 178.191 0.493 10 0 ACAERN CCNc1nc(N)nc(C(F)F)n1 238258267 573046028 /nfs/dbraw/zinc/04/60/28/573046028.db2.gz BMWJYCXZKPUEMZ-UHFFFAOYSA-N 0 0 189.169 0.823 10 0 ACAERN CCC(CC)CN1CC(=O)NC1=O 128575710 573046127 /nfs/dbraw/zinc/04/61/27/573046127.db2.gz GMHFURYTDHSJBQ-UHFFFAOYSA-N 0 0 184.239 0.974 10 0 ACAERN O=C(O[C@@H]1CCOC1)[C@@H]1CCCCN1 82454273 573046136 /nfs/dbraw/zinc/04/61/36/573046136.db2.gz XVRDBSFMAAOWOJ-BDAKNGLRSA-N 0 0 199.250 0.461 10 0 ACAERN CCCn1nnnc1COC(C)=O 308247517 573046182 /nfs/dbraw/zinc/04/61/82/573046182.db2.gz XRVXLKINFOJNNB-UHFFFAOYSA-N 0 0 184.199 0.146 10 0 ACAERN COC(=O)[C@@]1(N)C=CCC1 104590330 573046186 /nfs/dbraw/zinc/04/61/86/573046186.db2.gz HDZGWITZDDEEEF-SSDOTTSWSA-N 0 0 141.170 0.207 10 0 ACAERN CCC1(C(=O)OC2COC2)COC1 308248086 573046208 /nfs/dbraw/zinc/04/62/08/573046208.db2.gz YUEIFQPPOBEZGU-UHFFFAOYSA-N 0 0 186.207 0.355 10 0 ACAERN Cc1cn(CCCF)c(=O)[nH]c1=O 88027156 573046217 /nfs/dbraw/zinc/04/62/17/573046217.db2.gz LTARMQHPEATIBA-UHFFFAOYSA-N 0 0 186.186 0.205 10 0 ACAERN COc1ncnc(NC[C@@H](C)O)c1C 85485258 573046221 /nfs/dbraw/zinc/04/62/21/573046221.db2.gz HMUFTPUUHHQZIB-ZCFIWIBFSA-N 0 0 197.238 0.586 10 0 ACAERN COC(=O)COC[C@H]1CCOC1 49688121 573046226 /nfs/dbraw/zinc/04/62/26/573046226.db2.gz YYCGZXXARFNHBI-ZETCQYMHSA-N 0 0 174.196 0.213 10 0 ACAERN CCO[C@H](O)/C=C(\C)N 104591662 573046248 /nfs/dbraw/zinc/04/62/48/573046248.db2.gz BIBDRUQXDBDXSA-OVCGOVNKSA-N 0 0 131.175 0.204 10 0 ACAERN CCOC(=O)[C@H](O)C(C)(C)F 238257841 573046255 /nfs/dbraw/zinc/04/62/55/573046255.db2.gz TXBNWQVBKMGKOK-YFKPBYRVSA-N 0 0 164.176 0.659 10 0 ACAERN OCc1cc(O[C@H]2CCOC2)ccn1 82455054 573046262 /nfs/dbraw/zinc/04/62/62/573046262.db2.gz NKPXKKXCRKOXRY-JTQLQIEISA-N 0 0 195.218 0.742 10 0 ACAERN CONCCOC[C@H]1CCCCO1 308487088 573046280 /nfs/dbraw/zinc/04/62/80/573046280.db2.gz POTPHGUVCCATLN-SECBINFHSA-N 0 0 189.255 0.723 10 0 ACAERN Nc1c[nH]c(C(=O)O[C@H]2CCOC2)c1 82454803 573046287 /nfs/dbraw/zinc/04/62/87/573046287.db2.gz ZLINZUCQCTXHSM-ZETCQYMHSA-N 0 0 196.206 0.543 10 0 ACAERN CCOc1c(NC(C)C)c(=O)c1=O 238257593 573046296 /nfs/dbraw/zinc/04/62/96/573046296.db2.gz PEFIBDWQZCTSNK-UHFFFAOYSA-N 0 0 183.207 0.502 10 0 ACAERN O=C(O[C@@H]1CCOC1)[C@H]1CCCCN1 82454274 573046299 /nfs/dbraw/zinc/04/62/99/573046299.db2.gz XVRDBSFMAAOWOJ-RKDXNWHRSA-N 0 0 199.250 0.461 10 0 ACAERN C/C=C/c1nnc(N)o1 104590978 573046316 /nfs/dbraw/zinc/04/63/16/573046316.db2.gz UWRARCKTYZDNMV-NSCUHMNNSA-N 0 0 125.131 0.685 10 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/nfs/dbraw/zinc/04/64/89/573046489.db2.gz PNHILZIHSLYPAX-BZNPZCIMSA-N 0 0 180.251 0.420 10 0 ACAERN CCNC(=O)NCC[C@@H](O)C(C)C 308247843 573046513 /nfs/dbraw/zinc/04/65/13/573046513.db2.gz YHAVMKZUINZLNE-MRVPVSSYSA-N 0 0 188.271 0.713 10 0 ACAERN O=c1nncc(C(F)(F)F)[nH]1 258473076 573046525 /nfs/dbraw/zinc/04/65/25/573046525.db2.gz IMXYXASWIAJXEB-UHFFFAOYSA-N 0 0 165.074 0.596 10 0 ACAERN CC1=CC[C@](C)(C(N)=O)O1 104589706 573046532 /nfs/dbraw/zinc/04/65/32/573046532.db2.gz ADRVQNUXAZWWHR-SSDOTTSWSA-N 0 0 141.170 0.555 10 0 ACAERN Cc1c(N)nc(C(C)C)[nH]c1=O 82450724 573046533 /nfs/dbraw/zinc/04/65/33/573046533.db2.gz WJCGVBIHHWEGJI-UHFFFAOYSA-N 0 0 167.212 0.784 10 0 ACAERN COC(=O)[C@@H]1COC[C@@H](C(C)C)N1 257934634 573046536 /nfs/dbraw/zinc/04/65/36/573046536.db2.gz UCWJCSUUGLRUOZ-YUMQZZPRSA-N 0 0 187.239 0.172 10 0 ACAERN C/C=C/Cn1cc(CC)c(=O)[nH]c1=O 85486750 573046551 /nfs/dbraw/zinc/04/65/51/573046551.db2.gz YMXQGKILYAHDSJ-HWKANZROSA-N 0 0 194.234 0.675 10 0 ACAERN CC1(C)NOC(C)(C)C1=O 238258505 573046553 /nfs/dbraw/zinc/04/65/53/573046553.db2.gz BQRLUSAWAHSCNV-UHFFFAOYSA-N 0 0 143.186 0.648 10 0 ACAERN CCC[C@@H](O)[C@@H]1CC(=O)N(C)C1=O 238258096 573046584 /nfs/dbraw/zinc/04/65/84/573046584.db2.gz APGDMKPKEYEMOY-NKWVEPMBSA-N 0 0 185.223 0.152 10 0 ACAERN CCc1cn(CC2CC2)c(=O)[nH]c1=O 85486744 573046592 /nfs/dbraw/zinc/04/65/92/573046592.db2.gz OUGUGEZFCNWXBY-UHFFFAOYSA-N 0 0 194.234 0.509 10 0 ACAERN CCC[NH2+]Cc1cnc(OC)nc1 308234501 573046617 /nfs/dbraw/zinc/04/66/17/573046617.db2.gz VJARXHFJAQSKFP-UHFFFAOYSA-N 0 0 181.239 0.985 10 0 ACAERN CC[C@H](N)P(=O)=O 104589656 573046624 /nfs/dbraw/zinc/04/66/24/573046624.db2.gz WXBMGCVZVVAEBM-GSVOUGTGSA-N 0 0 121.076 0.854 10 0 ACAERN CCOC(=O)Cc1nc(OC)co1 259600006 573046653 /nfs/dbraw/zinc/04/66/53/573046653.db2.gz CTGVLUQVSOEVNX-UHFFFAOYSA-N 0 0 185.179 0.789 10 0 ACAERN CC(=O)CCO[C@@H]1CCOC1 82454011 573046665 /nfs/dbraw/zinc/04/66/65/573046665.db2.gz WRNGZFIGVOMHMB-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN 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141.092 0.465 10 0 ACAERN O=CN1CCC(F)(F)C1 113943119 573047138 /nfs/dbraw/zinc/04/71/38/573047138.db2.gz YCUPJMVPTQEKTH-UHFFFAOYSA-N 0 0 135.113 0.484 10 0 ACAERN CNc1nc(O)c(C(C)C)c(=O)[nH]1 82450061 573047146 /nfs/dbraw/zinc/04/71/46/573047146.db2.gz GLHIKTDMXWQREX-UHFFFAOYSA-N 0 0 183.211 0.641 10 0 ACAERN COC(=O)C1=CC=C(N)C1 104588532 573047163 /nfs/dbraw/zinc/04/71/63/573047163.db2.gz AWYNTECJOHMDOV-UHFFFAOYSA-N 0 0 139.154 0.332 10 0 ACAERN COc1cc(N[C@@H](C)CO)nc(C)n1 85485461 573047194 /nfs/dbraw/zinc/04/71/94/573047194.db2.gz VKTGBHYTTFATHI-LURJTMIESA-N 0 0 197.238 0.586 10 0 ACAERN Cc1nn(C)c(O[C@@H]2CCOC2)c1N 82452636 573047222 /nfs/dbraw/zinc/04/72/22/573047222.db2.gz VYVXOPIEJHRASM-SSDOTTSWSA-N 0 0 197.238 0.478 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1N1CNCC1=O 717067409 573047255 /nfs/dbraw/zinc/04/72/55/573047255.db2.gz PNHILZIHSLYPAX-XAVMHZPKSA-N 0 0 180.251 0.420 10 0 ACAERN COc1cc(C=O)nn1C 113918323 573047262 /nfs/dbraw/zinc/04/72/62/573047262.db2.gz 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/nfs/dbraw/zinc/04/76/33/573047633.db2.gz HMUFTPUUHHQZIB-LURJTMIESA-N 0 0 197.238 0.586 10 0 ACAERN CC[C@@H](C)ONC(=O)NC[C@H](C)O 308248225 573047640 /nfs/dbraw/zinc/04/76/40/573047640.db2.gz ZAEKLEJLBXRVDU-NKWVEPMBSA-N 0 0 190.243 0.397 10 0 ACAERN CC(C)Oc1nc(N)c[nH]1 257935132 573047674 /nfs/dbraw/zinc/04/76/74/573047674.db2.gz UMMPAYWTFFCDAO-UHFFFAOYSA-N 0 0 141.174 0.779 10 0 ACAERN CP(O)OC(N)=O 104589977 573047680 /nfs/dbraw/zinc/04/76/80/573047680.db2.gz HTRYSXZHMNYCPQ-UHFFFAOYSA-N 0 0 123.048 0.016 10 0 ACAERN CC1=CC[C@@](C)(C(N)=O)O1 104589701 573047749 /nfs/dbraw/zinc/04/77/49/573047749.db2.gz ADRVQNUXAZWWHR-ZETCQYMHSA-N 0 0 141.170 0.555 10 0 ACAERN OCCNCc1coc(C2CC2)n1 308248056 573047751 /nfs/dbraw/zinc/04/77/51/573047751.db2.gz YSUJLNKEZCSASZ-UHFFFAOYSA-N 0 0 182.223 0.634 10 0 ACAERN OC[C@H]1COc2cc(O)ccc2C1 257935994 573047778 /nfs/dbraw/zinc/04/77/78/573047778.db2.gz UGTWTNDJVXXXQG-ZETCQYMHSA-N 0 0 180.203 0.936 10 0 ACAERN COC[C@H](C)[C@]1(CO)CCOC1 128464867 573047815 /nfs/dbraw/zinc/04/78/15/573047815.db2.gz NPTBHJVCGQMVEE-IUCAKERBSA-N 0 0 174.240 0.668 10 0 ACAERN CC1=NC(C)(C)C[C@H]1O 238257999 573047820 /nfs/dbraw/zinc/04/78/20/573047820.db2.gz CSJDUOBDOOJXRH-ZCFIWIBFSA-N 0 0 127.187 0.991 10 0 ACAERN Cc1cn2nc(N)cc2[nH]1 104589533 573047840 /nfs/dbraw/zinc/04/78/40/573047840.db2.gz DWEDFAZMPVMEOU-UHFFFAOYSA-N 0 0 136.158 0.553 10 0 ACAERN O=C(CNC1CC1)OC[C@H]1CCOC1 49688279 573047879 /nfs/dbraw/zinc/04/78/79/573047879.db2.gz KHTMACSYULBTKB-QMMMGPOBSA-N 0 0 199.250 0.318 10 0 ACAERN COc1cc(NCCO)nc(C)n1 85485433 573047895 /nfs/dbraw/zinc/04/78/95/573047895.db2.gz MZUQVJNPPPWHPN-UHFFFAOYSA-N 0 0 183.211 0.198 10 0 ACAERN COC[C@H](C)[C@@]1(CO)CCOC1 128465279 573047940 /nfs/dbraw/zinc/04/79/40/573047940.db2.gz NPTBHJVCGQMVEE-DTWKUNHWSA-N 0 0 174.240 0.668 10 0 ACAERN C[C@H]1CNC(=O)c2ncoc21 257935372 573047955 /nfs/dbraw/zinc/04/79/55/573047955.db2.gz CIEAXFGIGPRRKS-BYPYZUCNSA-N 0 0 152.153 0.522 10 0 ACAERN CCOCNC(=O)OCC 104590023 573048014 /nfs/dbraw/zinc/04/80/14/573048014.db2.gz NIXOHXPJIHXQSZ-UHFFFAOYSA-N 0 0 147.174 0.727 10 0 ACAERN COc1ncnc(NCCO)c1C 85485232 573048025 /nfs/dbraw/zinc/04/80/25/573048025.db2.gz TXZXDLWSFOYPCK-UHFFFAOYSA-N 0 0 183.211 0.198 10 0 ACAERN CCOn1c(N)ccc1N 104589417 573048045 /nfs/dbraw/zinc/04/80/45/573048045.db2.gz PGSUEZPAXOPMKI-UHFFFAOYSA-N 0 0 141.174 0.101 10 0 ACAERN Nc1ccn2c1ccn2O 104588320 573048067 /nfs/dbraw/zinc/04/80/67/573048067.db2.gz CUHLZKWGVZPTQS-UHFFFAOYSA-N 0 0 137.142 0.560 10 0 ACAERN COC(=O)[C@H]1COC[C@@H](C(C)C)N1 257934630 573048073 /nfs/dbraw/zinc/04/80/73/573048073.db2.gz UCWJCSUUGLRUOZ-JGVFFNPUSA-N 0 0 187.239 0.172 10 0 ACAERN CCCOC(=O)C=C(N)N 104590499 573048079 /nfs/dbraw/zinc/04/80/79/573048079.db2.gz LDCBBNBRKMDBSZ-UHFFFAOYSA-N 0 0 144.174 0.266 10 0 ACAERN CC1(C)NN(CCO)C(=S)S1 238258331 573048098 /nfs/dbraw/zinc/04/80/98/573048098.db2.gz NTLKDHHPONMEJY-UHFFFAOYSA-N 0 0 192.309 0.553 10 0 ACAERN O[C@H](C[C@H]1CCCO1)[C@@H]1CCOC1 82456562 573049042 /nfs/dbraw/zinc/04/90/42/573049042.db2.gz HQKOPIWWRRIKJV-OPRDCNLKSA-N 0 0 186.251 0.953 10 0 ACAERN O=C(c1cnccn1)[C@@H]1CCOC1 82456454 573048109 /nfs/dbraw/zinc/04/81/09/573048109.db2.gz DPQXJHUKSWOINO-SSDOTTSWSA-N 0 0 178.191 0.696 10 0 ACAERN CCOc1cc(=O)[nH]c(=S)[nH]1 238259345 573048118 /nfs/dbraw/zinc/04/81/18/573048118.db2.gz DOTVCVMJLGCIIT-UHFFFAOYSA-N 0 0 172.209 0.831 10 0 ACAERN NOC[C@@H](CO)c1ccccc1F 257936094 573048127 /nfs/dbraw/zinc/04/81/27/573048127.db2.gz UIMVIQTUJCOTLK-SSDOTTSWSA-N 0 0 185.198 0.792 10 0 ACAERN CC[C@@H](N)P(=O)=O 104589654 573048130 /nfs/dbraw/zinc/04/81/30/573048130.db2.gz WXBMGCVZVVAEBM-VKHMYHEASA-N 0 0 121.076 0.854 10 0 ACAERN C[C@H](O)CCO[C@H]1CCOC1 82455143 573048151 /nfs/dbraw/zinc/04/81/51/573048151.db2.gz SBUGTNURTBSTKG-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN CCCS[C@@H]([NH3+])C(=O)[O-] 104589744 573048157 /nfs/dbraw/zinc/04/81/57/573048157.db2.gz OUOCMZZLEQVNNY-SCSAIBSYSA-N 0 0 149.215 0.499 10 0 ACAERN CCCC[S@@](=O)CCCO 238258129 573048161 /nfs/dbraw/zinc/04/81/61/573048161.db2.gz ZLCQMMHZDLFKDW-SNVBAGLBSA-N 0 0 164.270 0.918 10 0 ACAERN CCN(C(=O)NC[C@H](C)O)C(C)C 308233827 573048163 /nfs/dbraw/zinc/04/81/63/573048163.db2.gz QCTVKIUIZLIYOH-QMMMGPOBSA-N 0 0 188.271 0.807 10 0 ACAERN COC(=O)[C@H](N)[C@@H](F)C1CCC1 257934701 573048178 /nfs/dbraw/zinc/04/81/78/573048178.db2.gz UEDHAYRNDRAFLU-NKWVEPMBSA-N 0 0 175.203 0.625 10 0 ACAERN COCCC(=O)[C@@H]1CCOC1 82456466 573048183 /nfs/dbraw/zinc/04/81/83/573048183.db2.gz ORYFMMRSFPXGJB-SSDOTTSWSA-N 0 0 158.197 0.629 10 0 ACAERN CCCNC(=O)Nc1ncc[nH]1 82457673 573048214 /nfs/dbraw/zinc/04/82/14/573048214.db2.gz NZGQFRINUIWDPO-UHFFFAOYSA-N 0 0 168.200 0.363 10 0 ACAERN CCCN(C)C(=O)N[C@@H]1C[C@@H]1CO 308247960 573048226 /nfs/dbraw/zinc/04/82/26/573048226.db2.gz YMOSTUNHTKTHME-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN S=C1COC(=S)N1 113965575 573048261 /nfs/dbraw/zinc/04/82/61/573048261.db2.gz GBFMQFSZQMXGDO-UHFFFAOYSA-N 0 0 133.197 0.219 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](F)C1CCC1 257934699 573048265 /nfs/dbraw/zinc/04/82/65/573048265.db2.gz UEDHAYRNDRAFLU-BQBZGAKWSA-N 0 0 175.203 0.625 10 0 ACAERN Nc1ccc(CO[C@@H]2CCOC2)cn1 82455553 573048270 /nfs/dbraw/zinc/04/82/70/573048270.db2.gz PRKGHNQBGOVMNT-SECBINFHSA-N 0 0 194.234 0.969 10 0 ACAERN COC[C@@H](O)[C@@H]1CCOC1 82456621 573048290 /nfs/dbraw/zinc/04/82/90/573048290.db2.gz SHESIAOTXGUBBZ-RNFRBKRXSA-N 0 0 146.186 0.030 10 0 ACAERN O[C@H](C[C@@H]1CCCO1)[C@@H]1CCOC1 82456563 573048294 /nfs/dbraw/zinc/04/82/94/573048294.db2.gz HQKOPIWWRRIKJV-KXUCPTDWSA-N 0 0 186.251 0.953 10 0 ACAERN CC1=NC(C)(O)N=C(C)N1 238258125 573048298 /nfs/dbraw/zinc/04/82/98/573048298.db2.gz BEXUYFAQKSESLL-UHFFFAOYSA-N 0 0 141.174 0.092 10 0 ACAERN CC1=NC(C)(C)C[C@@H]1O 238257977 573048314 /nfs/dbraw/zinc/04/83/14/573048314.db2.gz CSJDUOBDOOJXRH-LURJTMIESA-N 0 0 127.187 0.991 10 0 ACAERN O=C(Nc1ncc[nH]1)[C@H]1CCCCO1 82457650 573048343 /nfs/dbraw/zinc/04/83/43/573048343.db2.gz SJDPNYYRWMBBGD-SSDOTTSWSA-N 0 0 195.222 0.339 10 0 ACAERN Nc1cccc2c1C[C@H](O)CO2 113905241 573048352 /nfs/dbraw/zinc/04/83/52/573048352.db2.gz VAUMAJVWHVSFGM-LURJTMIESA-N 0 0 165.192 0.565 10 0 ACAERN O=C1CC2(CCSCC2)ON1 257934550 573048367 /nfs/dbraw/zinc/04/83/67/573048367.db2.gz UBJPAVXSOULINY-UHFFFAOYSA-N 0 0 173.237 0.704 10 0 ACAERN CCc1nc(N)nn1CC 104591866 573048370 /nfs/dbraw/zinc/04/83/70/573048370.db2.gz LKNRHDJYCPXKQL-UHFFFAOYSA-N 0 0 140.190 0.443 10 0 ACAERN c1snnc1[C@@H]1CCC[NH2+]1 88039882 573048395 /nfs/dbraw/zinc/04/83/95/573048395.db2.gz YJPXLTHYYHOZIG-YFKPBYRVSA-N 0 0 155.226 0.963 10 0 ACAERN Nc1cccc2c1C[C@@H](O)CO2 113905238 573048412 /nfs/dbraw/zinc/04/84/12/573048412.db2.gz VAUMAJVWHVSFGM-ZCFIWIBFSA-N 0 0 165.192 0.565 10 0 ACAERN COC(=O)/C=C\[C@H](O)[C@@H](C)CCO 308233843 573048424 /nfs/dbraw/zinc/04/84/24/573048424.db2.gz UXNYJPRQRGTCEF-FBJRUSGASA-N 0 0 188.223 0.095 10 0 ACAERN C[C@@H]1CC[C@H](NO)CO1 401939023 573048429 /nfs/dbraw/zinc/04/84/29/573048429.db2.gz NVXSELQSRXEYCF-RITPCOANSA-N 0 0 131.175 0.533 10 0 ACAERN [NH3+]C1(c2nnc3ncccn23)CCC1 88049082 573048488 /nfs/dbraw/zinc/04/84/88/573048488.db2.gz JJVCJIKPEOFLLD-UHFFFAOYSA-N 0 0 189.222 0.462 10 0 ACAERN CCC[C@H]1C[C@H]1C(=O)NOCCO 308248121 573048499 /nfs/dbraw/zinc/04/84/99/573048499.db2.gz YVPUODWPKYGHDO-JGVFFNPUSA-N 0 0 187.239 0.463 10 0 ACAERN NOC[C@H](CO)c1ccccc1F 257936096 573048501 /nfs/dbraw/zinc/04/85/01/573048501.db2.gz UIMVIQTUJCOTLK-ZETCQYMHSA-N 0 0 185.198 0.792 10 0 ACAERN [NH3+]C/C=C/[C@@H]1C[C@@H]1C(=O)[O-] 104591364 573048524 /nfs/dbraw/zinc/04/85/24/573048524.db2.gz PYXXECJDZWSXKS-GONBATFASA-N 0 0 141.170 0.222 10 0 ACAERN Cc1cnoc1C(=O)N1CC(CO)C1 85502499 573048546 /nfs/dbraw/zinc/04/85/46/573048546.db2.gz WSNVEUCOXQDGIC-UHFFFAOYSA-N 0 0 196.206 0.047 10 0 ACAERN CCNc1nc(N)c(N)c(NC)n1 238258220 573048585 /nfs/dbraw/zinc/04/85/85/573048585.db2.gz BUOFENVVCLXXLH-UHFFFAOYSA-N 0 0 182.231 0.115 10 0 ACAERN Nc1cc(CO[C@H]2CCOC2)ccn1 82455580 573048591 /nfs/dbraw/zinc/04/85/91/573048591.db2.gz JUAHTZKXYZKMOL-VIFPVBQESA-N 0 0 194.234 0.969 10 0 ACAERN Nc1ncccc1CO[C@H]1CCOC1 82455574 573048620 /nfs/dbraw/zinc/04/86/20/573048620.db2.gz MQEHHWCGHUIRGC-VIFPVBQESA-N 0 0 194.234 0.969 10 0 ACAERN COCC(=O)[C@H]1CCOC1 82456471 573048633 /nfs/dbraw/zinc/04/86/33/573048633.db2.gz LVTFHKWBIQWZGE-LURJTMIESA-N 0 0 144.170 0.238 10 0 ACAERN CCN(OC)C(=O)[C@H]1OCC[C@H]1C 308234809 573048644 /nfs/dbraw/zinc/04/86/44/573048644.db2.gz QIBLHIRGRLWBGD-SFYZADRCSA-N 0 0 187.239 0.821 10 0 ACAERN CCc1coc([C@@H]2COCCN2)n1 257934578 573048650 /nfs/dbraw/zinc/04/86/50/573048650.db2.gz UCAMRFNRJGIEHT-QMMMGPOBSA-N 0 0 182.223 0.898 10 0 ACAERN O=C1CC(OC[C@H]2CCCO2)C1 85504995 573048659 /nfs/dbraw/zinc/04/86/59/573048659.db2.gz XHYLWHFZARLSLU-MRVPVSSYSA-N 0 0 170.208 0.914 10 0 ACAERN CC[C@H](O)CO[C@H]1CCOC1 82455161 573048676 /nfs/dbraw/zinc/04/86/76/573048676.db2.gz CYEVTMNZJLGFIL-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN CCCc1nn(CC(C)=O)c(=O)o1 308248115 573048706 /nfs/dbraw/zinc/04/87/06/573048706.db2.gz YVFQRMOKWQAWLX-UHFFFAOYSA-N 0 0 184.195 0.378 10 0 ACAERN [NH3+]C1(CCC(F)(F)C(=O)[O-])CC1 257934472 573048709 /nfs/dbraw/zinc/04/87/09/573048709.db2.gz UAOCKHDLPXHOBB-UHFFFAOYSA-N 0 0 179.166 0.978 10 0 ACAERN CC(C)n1ccc(C(N)=O)c1N 257934657 573048727 /nfs/dbraw/zinc/04/87/27/573048727.db2.gz PTDIEIMPLDAYCY-UHFFFAOYSA-N 0 0 167.212 0.750 10 0 ACAERN O[C@@]1([C@H]2CCOC2)CCOC1 82456273 573048754 /nfs/dbraw/zinc/04/87/54/573048754.db2.gz AOVCKFDNFWQXOT-YUMQZZPRSA-N 0 0 158.197 0.174 10 0 ACAERN CCCC[N@H+](C)CC(=O)[N-]OCC 308247973 573048779 /nfs/dbraw/zinc/04/87/79/573048779.db2.gz YNNITZITFWEQTH-UHFFFAOYSA-N 0 0 188.271 0.786 10 0 ACAERN COC[C@@H](O)[C@H]1CCOC1 82456623 573048785 /nfs/dbraw/zinc/04/87/85/573048785.db2.gz SHESIAOTXGUBBZ-NKWVEPMBSA-N 0 0 146.186 0.030 10 0 ACAERN Cc1cnoc1C(=O)N[C@H](C)CO 85502432 573048788 /nfs/dbraw/zinc/04/87/88/573048788.db2.gz BTQVFJQOMYZLIY-ZCFIWIBFSA-N 0 0 184.195 0.094 10 0 ACAERN O=C(c1cnccn1)[C@H]1CCOC1 82456455 573048793 /nfs/dbraw/zinc/04/87/93/573048793.db2.gz DPQXJHUKSWOINO-ZETCQYMHSA-N 0 0 178.191 0.696 10 0 ACAERN O[C@H](c1ncccn1)[C@H]1CCOC1 82456605 573048801 /nfs/dbraw/zinc/04/88/01/573048801.db2.gz NBZPBNJNDUEFSW-YUMQZZPRSA-N 0 0 180.207 0.547 10 0 ACAERN O[C@@H](c1cnccn1)[C@H]1CCOC1 82456600 573048833 /nfs/dbraw/zinc/04/88/33/573048833.db2.gz UBUYYBZQZRLCBP-IONNQARKSA-N 0 0 180.207 0.547 10 0 ACAERN C[C@@H](O)CCO[C@@H]1CCOC1 82455142 573048840 /nfs/dbraw/zinc/04/88/40/573048840.db2.gz SBUGTNURTBSTKG-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN O=C([O-])CC[C@H]1CC[NH2+]CC[C@@H]1O 257936041 573048841 /nfs/dbraw/zinc/04/88/41/573048841.db2.gz UHRRLSIDJGIYAB-YUMQZZPRSA-N 0 0 187.239 0.212 10 0 ACAERN CC(C)N1C(=O)CCN1C[C@H](C)O 257934485 573048848 /nfs/dbraw/zinc/04/88/48/573048848.db2.gz UAPYBBUSPPPPLD-QMMMGPOBSA-N 0 0 186.255 0.225 10 0 ACAERN CC(C)N1C(=O)CCN1C[C@@H](C)O 257934481 573048865 /nfs/dbraw/zinc/04/88/65/573048865.db2.gz UAPYBBUSPPPPLD-MRVPVSSYSA-N 0 0 186.255 0.225 10 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185.223 0.600 10 0 ACAERN CCCCNC(=O)Nc1ncc[nH]1 82457672 573049024 /nfs/dbraw/zinc/04/90/24/573049024.db2.gz WVMMJUZXHKKKBD-UHFFFAOYSA-N 0 0 182.227 0.753 10 0 ACAERN CC1=N[C@@H](N)C(Cl)=C(C)N1 238258156 573049030 /nfs/dbraw/zinc/04/90/30/573049030.db2.gz KWMWSPLHVMGPTE-ZCFIWIBFSA-N 0 0 159.620 0.763 10 0 ACAERN c1nsnc1[C@H]1CCC[NH2+]1 88039764 573049056 /nfs/dbraw/zinc/04/90/56/573049056.db2.gz OAYWCSWYRFLPTE-RXMQYKEDSA-N 0 0 155.226 0.963 10 0 ACAERN COC(=O)Cc1nncc2[nH]ccc12 259600007 573049085 /nfs/dbraw/zinc/04/90/85/573049085.db2.gz CTHBACTWGDZIOV-UHFFFAOYSA-N 0 0 191.190 0.673 10 0 ACAERN CC=CC=CC(=O)Nc1ncc[nH]1 82457590 573049087 /nfs/dbraw/zinc/04/90/87/573049087.db2.gz IFWNIHPEVPFPLB-MQQKCMAXSA-N 0 0 177.207 0.902 10 0 ACAERN CC(C)NC(=O)Nc1ncc[nH]1 82457659 573049092 /nfs/dbraw/zinc/04/90/92/573049092.db2.gz CWKHWQRCMSRDKI-UHFFFAOYSA-N 0 0 168.200 0.362 10 0 ACAERN COC(=O)[C@@H](N)[C@H](F)C1CCC1 257934704 573049130 /nfs/dbraw/zinc/04/91/30/573049130.db2.gz 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/nfs/dbraw/zinc/04/92/84/573049284.db2.gz KETKJSNUFASACG-UHFFFAOYSA-N 0 0 193.181 0.953 10 0 ACAERN CC(=O)OC=C(C)N 104595328 573049289 /nfs/dbraw/zinc/04/92/89/573049289.db2.gz YHNRHZYDPRHMRH-ARJAWSKDSA-N 0 0 115.132 0.370 10 0 ACAERN CCOC(=O)c1cc(N)nc(C)n1 238258853 573049299 /nfs/dbraw/zinc/04/92/99/573049299.db2.gz OTQRZNYENZTTID-UHFFFAOYSA-N 0 0 181.195 0.544 10 0 ACAERN Cc1cnoc1C(=O)NCC(C)(C)O 85502482 573049312 /nfs/dbraw/zinc/04/93/12/573049312.db2.gz RCSVGBCQCKFVCV-UHFFFAOYSA-N 0 0 198.222 0.484 10 0 ACAERN O=C([O-])CC[C@H]1CC[NH2+]CC[C@H]1O 257936036 573049327 /nfs/dbraw/zinc/04/93/27/573049327.db2.gz UHRRLSIDJGIYAB-JGVFFNPUSA-N 0 0 187.239 0.212 10 0 ACAERN CNC(=O)c1oncc1C 85502668 573049339 /nfs/dbraw/zinc/04/93/39/573049339.db2.gz ZJTJDOAQIZCXJM-UHFFFAOYSA-N 0 0 140.142 0.343 10 0 ACAERN Nc1cccc2c1ccn2N 104592986 573049349 /nfs/dbraw/zinc/04/93/49/573049349.db2.gz HQSJJWPYULPRRE-UHFFFAOYSA-N 0 0 147.181 0.937 10 0 ACAERN O=C1O[C@@H]2CCC[C@H]2CN1CCO 257936051 573049361 /nfs/dbraw/zinc/04/93/61/573049361.db2.gz UHYNFVMJXQTOFQ-JGVFFNPUSA-N 0 0 185.223 0.600 10 0 ACAERN OC[C@@H]1COc2cc(O)ccc2C1 257935991 573049368 /nfs/dbraw/zinc/04/93/68/573049368.db2.gz UGTWTNDJVXXXQG-SSDOTTSWSA-N 0 0 180.203 0.936 10 0 ACAERN C[C@H]1CC[C@@H](NO)CO1 401939020 573049391 /nfs/dbraw/zinc/04/93/91/573049391.db2.gz NVXSELQSRXEYCF-NTSWFWBYSA-N 0 0 131.175 0.533 10 0 ACAERN CCn1nc2ccc(CO)cc2n1 114056328 573049396 /nfs/dbraw/zinc/04/93/96/573049396.db2.gz JWARVBJTUGJCRU-UHFFFAOYSA-N 0 0 177.207 0.944 10 0 ACAERN CC[NH2+]C[P@@](=O)([O-])OCC 238258720 573049407 /nfs/dbraw/zinc/04/94/07/573049407.db2.gz IPIWFWWAJLOGMB-UHFFFAOYSA-N 0 0 167.145 0.775 10 0 ACAERN Nc1ncccc1CO[C@@H]1CCOC1 82455573 573049410 /nfs/dbraw/zinc/04/94/10/573049410.db2.gz MQEHHWCGHUIRGC-SECBINFHSA-N 0 0 194.234 0.969 10 0 ACAERN O[C@@H](c1ncccn1)[C@H]1CCOC1 82456604 573049437 /nfs/dbraw/zinc/04/94/37/573049437.db2.gz NBZPBNJNDUEFSW-JGVFFNPUSA-N 0 0 180.207 0.547 10 0 ACAERN O=C1NCC[C@H]1c1cccc(O)c1 257935900 573049447 /nfs/dbraw/zinc/04/94/47/573049447.db2.gz UFANJQYYGYBDMX-VIFPVBQESA-N 0 0 177.203 0.996 10 0 ACAERN CC[C@@H](C)[C@H](CO)NC(=O)C1CC1 308249105 573049500 /nfs/dbraw/zinc/04/95/00/573049500.db2.gz AIOSBHILTBEQSV-APPZFPTMSA-N 0 0 185.267 0.920 10 0 ACAERN CC[C@H](C)[C@H](CO)NC(=O)C1CC1 308249110 573049515 /nfs/dbraw/zinc/04/95/15/573049515.db2.gz AIOSBHILTBEQSV-CBAPKCEASA-N 0 0 185.267 0.920 10 0 ACAERN C=CO[C@@H]1CCOC1 85503682 573049517 /nfs/dbraw/zinc/04/95/17/573049517.db2.gz FVCFPZCDMLHKGN-ZCFIWIBFSA-N 0 0 114.144 0.935 10 0 ACAERN CN(C)C(=O)c1cc[nH]c1N 257934675 573049538 /nfs/dbraw/zinc/04/95/38/573049538.db2.gz PTJQDBMHDAGZAW-UHFFFAOYSA-N 0 0 153.185 0.299 10 0 ACAERN CC1(C)NCC(=N)O1 104596527 573049751 /nfs/dbraw/zinc/04/97/51/573049751.db2.gz BHBCDMJVBSMRQJ-UHFFFAOYSA-N 0 0 114.148 0.320 10 0 ACAERN CCC[C@@H](O)[C@H](C)C(=O)NC 238259005 573049560 /nfs/dbraw/zinc/04/95/60/573049560.db2.gz ZNFOUKYWTNBELC-NKWVEPMBSA-N 0 0 159.229 0.530 10 0 ACAERN 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573050715 /nfs/dbraw/zinc/05/07/15/573050715.db2.gz LVTFHKWBIQWZGE-ZCFIWIBFSA-N 0 0 144.170 0.238 10 0 ACAERN CC[C@H](OC)OC(N)=O 104594554 573050527 /nfs/dbraw/zinc/05/05/27/573050527.db2.gz YFUDBJBPSNAQOK-SCSAIBSYSA-N 0 0 133.147 0.464 10 0 ACAERN CNC(=O)c1cc[nH]c1 104592347 573050569 /nfs/dbraw/zinc/05/05/69/573050569.db2.gz CQASWKGQWZLKHN-UHFFFAOYSA-N 0 0 124.143 0.374 10 0 ACAERN Nc1ccc(CO[C@H]2CCOC2)cn1 82455554 573050574 /nfs/dbraw/zinc/05/05/74/573050574.db2.gz PRKGHNQBGOVMNT-VIFPVBQESA-N 0 0 194.234 0.969 10 0 ACAERN CON(SC)C(N)=O 104593213 573050575 /nfs/dbraw/zinc/05/05/75/573050575.db2.gz SOQOWTNHZSFPNO-UHFFFAOYSA-N 0 0 136.176 0.207 10 0 ACAERN O=C(C[C@@H]1CCCO1)Nc1ncc[nH]1 88046647 573050578 /nfs/dbraw/zinc/05/05/78/573050578.db2.gz WHMRLGFMWAGNAP-ZETCQYMHSA-N 0 0 195.222 0.339 10 0 ACAERN Cc1cnoc1C(=O)N1CC[C@H](O)C1 85502469 573050609 /nfs/dbraw/zinc/05/06/09/573050609.db2.gz ZAYGWULSIOPULK-ZETCQYMHSA-N 0 0 196.206 0.190 10 0 ACAERN Nc1cccc2c1C(=O)CO2 104593156 573050615 /nfs/dbraw/zinc/05/06/15/573050615.db2.gz ZDOQQIZXNKHHAK-UHFFFAOYSA-N 0 0 149.149 0.844 10 0 ACAERN CC[C@@H](O)CO[C@@H]1CCOC1 82455160 573050635 /nfs/dbraw/zinc/05/06/35/573050635.db2.gz CYEVTMNZJLGFIL-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN N[C@H]1NC[C@@H](c2ccccc2)O1 114049548 573050640 /nfs/dbraw/zinc/05/06/40/573050640.db2.gz ZMADPCSVOQCMBO-IUCAKERBSA-N 0 0 164.208 0.590 10 0 ACAERN C[C@H](O)CCNC(=O)c1cnoc1 308248764 573050663 /nfs/dbraw/zinc/05/06/63/573050663.db2.gz GRTDGNUSILJDRA-LURJTMIESA-N 0 0 184.195 0.175 10 0 ACAERN CSC[C@H](O)[C@@H]1CCOC1 82456684 573050668 /nfs/dbraw/zinc/05/06/68/573050668.db2.gz SXQZZUBUZIJQDG-RQJHMYQMSA-N 0 0 162.254 0.747 10 0 ACAERN Nc1cc(CO[C@@H]2CCOC2)ccn1 82455579 573050683 /nfs/dbraw/zinc/05/06/83/573050683.db2.gz JUAHTZKXYZKMOL-SECBINFHSA-N 0 0 194.234 0.969 10 0 ACAERN C=COCCOC(=O)c1cc[nH]n1 308250016 573050688 /nfs/dbraw/zinc/05/06/88/573050688.db2.gz FCWHGHTZJFWMNO-UHFFFAOYSA-N 0 0 182.179 0.727 10 0 ACAERN CCOCCOC(=O)COC(C)C 308248902 573050697 /nfs/dbraw/zinc/05/06/97/573050697.db2.gz APJJAENHIHXBGA-UHFFFAOYSA-N 0 0 190.239 0.991 10 0 ACAERN C[C@H](O)CCO[C@@H]1CCOC1 82455141 573050754 /nfs/dbraw/zinc/05/07/54/573050754.db2.gz SBUGTNURTBSTKG-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN CCNC(=O)c1ccnc(Cl)n1 238259632 573050778 /nfs/dbraw/zinc/05/07/78/573050778.db2.gz XTLVEVFKTJXCIV-UHFFFAOYSA-N 0 0 185.614 0.880 10 0 ACAERN CC1=NN(C(N)=O)[C@](O)(C(C)(C)C)C1 238259716 573050797 /nfs/dbraw/zinc/05/07/97/573050797.db2.gz LMUZDPXKAUIQLY-SECBINFHSA-N 0 0 199.254 0.881 10 0 ACAERN NC(=O)N1C=CNS1 104594708 573050816 /nfs/dbraw/zinc/05/08/16/573050816.db2.gz OWFOQLFCJQCNIU-UHFFFAOYSA-N 0 0 131.160 0.005 10 0 ACAERN OC1([C@@H]2CCOC2)CCOCC1 82456266 573050895 /nfs/dbraw/zinc/05/08/95/573050895.db2.gz BAQUTVAKKQOMGC-MRVPVSSYSA-N 0 0 172.224 0.564 10 0 ACAERN CC/C=C\C(=O)NCCOCCO 308248519 573050898 /nfs/dbraw/zinc/05/08/98/573050898.db2.gz ZNIWJAYRWZNQOR-ARJAWSKDSA-N 0 0 187.239 0.078 10 0 ACAERN CCONCCN1CCCOCC1 308248751 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573064621 /nfs/dbraw/zinc/06/46/21/573064621.db2.gz UXBJWUZQDDVANZ-UHFFFAOYSA-N 0 0 147.228 0.726 10 0 ACAERN CCOC(=O)[C@H]1CCNCC1(F)F 238264071 573064632 /nfs/dbraw/zinc/06/46/32/573064632.db2.gz YXBILDWCXMGIER-ZCFIWIBFSA-N 0 0 193.193 0.794 10 0 ACAERN CCO[C@@H]1CCC[C@H](O)[C@@H]1O 238263957 573064649 /nfs/dbraw/zinc/06/46/49/573064649.db2.gz NMMNNOYPTLMFOZ-RNJXMRFFSA-N 0 0 160.213 0.297 10 0 ACAERN CCO[C@H](C)NC#N 104603977 573064655 /nfs/dbraw/zinc/06/46/55/573064655.db2.gz ZJEQGHGASIUJGI-RXMQYKEDSA-N 0 0 114.148 0.440 10 0 ACAERN O=C([O-])[C@@]12CCC[C@H]1CC[NH2+]2 141859144 573064659 /nfs/dbraw/zinc/06/46/59/573064659.db2.gz ZKJJSWGYNQZAJS-POYBYMJQSA-N 0 0 155.197 0.603 10 0 ACAERN CCCCO[C@@H]1C[C@H](O)[C@H](O)CO1 308241845 573064666 /nfs/dbraw/zinc/06/46/66/573064666.db2.gz YXSGYQCFXPYRNF-YIZRAAEISA-N 0 0 190.239 0.271 10 0 ACAERN CCNC(=S)c1cnccn1 238264579 573064667 /nfs/dbraw/zinc/06/46/67/573064667.db2.gz DFBCRQWAAKCRCF-UHFFFAOYSA-N 0 0 167.237 0.762 10 0 ACAERN 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308245217 573066273 /nfs/dbraw/zinc/06/62/73/573066273.db2.gz VCEPYAHDDOGUDR-UHFFFAOYSA-N 0 0 196.216 0.839 10 0 ACAERN COC(=O)N[C@@H]1CCCO1 104611471 573066280 /nfs/dbraw/zinc/06/62/80/573066280.db2.gz KBIWKYFBLJPJPI-YFKPBYRVSA-N 0 0 145.158 0.479 10 0 ACAERN C=Cc1nn(CCC)c(=O)[nH]1 238264940 573066293 /nfs/dbraw/zinc/06/62/93/573066293.db2.gz MGWGPXQFNWDXKZ-UHFFFAOYSA-N 0 0 153.185 0.624 10 0 ACAERN Cn1cnc(C[NH2+]CCCC(=O)[O-])c1 308494309 573066301 /nfs/dbraw/zinc/06/63/01/573066301.db2.gz BFMWZSFTTFUUEI-UHFFFAOYSA-N 0 0 197.238 0.375 10 0 ACAERN CCNC(=O)C(=O)NCC1(C)CC1 308246630 573066405 /nfs/dbraw/zinc/06/64/05/573066405.db2.gz WNQQNCOELOKSEJ-UHFFFAOYSA-N 0 0 184.239 0.039 10 0 ACAERN CCC[S@@](=O)CCCO 238264988 573066424 /nfs/dbraw/zinc/06/64/24/573066424.db2.gz OJPGNKMOCZJWDK-SECBINFHSA-N 0 0 150.243 0.528 10 0 ACAERN CCC[C@H]1NNC(=S)N1 104609237 573066432 /nfs/dbraw/zinc/06/64/32/573066432.db2.gz BGQPKCOFFUBRBU-SCSAIBSYSA-N 0 0 145.231 0.095 10 0 ACAERN O=C1C[C@@H](O)CN1c1ccsc1 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129.184 0.749 10 0 ACAERN CCCn1cnc(CCO)c1 238264267 573067156 /nfs/dbraw/zinc/06/71/56/573067156.db2.gz FVUBEAFTVFUJCH-UHFFFAOYSA-N 0 0 154.213 0.828 10 0 ACAERN [NH3+]CCSC(F)(F)C(=O)[O-] 88099430 573067159 /nfs/dbraw/zinc/06/71/59/573067159.db2.gz NCSLPXDEWSNRRJ-UHFFFAOYSA-N 0 0 171.168 0.356 10 0 ACAERN COC1=C[C@H](C)NC1=O 104611492 573067177 /nfs/dbraw/zinc/06/71/77/573067177.db2.gz OKJSNLQODXJUEI-BYPYZUCNSA-N 0 0 127.143 0.035 10 0 ACAERN COC(=O)C1(c2cc[nH]c2)COC1 259321877 573067226 /nfs/dbraw/zinc/06/72/26/573067226.db2.gz RTTMXDNNOLRRGD-UHFFFAOYSA-N 0 0 181.191 0.456 10 0 ACAERN OCc1csc(-n2ccnc2)n1 141869356 573067238 /nfs/dbraw/zinc/06/72/38/573067238.db2.gz YXPMLRCXYJYRMO-UHFFFAOYSA-N 0 0 181.220 0.821 10 0 ACAERN CCN(C[C@@H](C)O)c1ncccn1 308245433 573067256 /nfs/dbraw/zinc/06/72/56/573067256.db2.gz VEUOBXUKVOXFNG-MRVPVSSYSA-N 0 0 181.239 0.684 10 0 ACAERN C[C@H]1NC(=S)NC1=S 104610023 573067265 /nfs/dbraw/zinc/06/72/65/573067265.db2.gz WVOPGXWBGHEELY-UWTATZPHSA-N 0 0 146.240 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181.239 0.684 10 0 ACAERN CC[C@H](C)NC(=[NH2+])C(=O)[O-] 104611748 573067942 /nfs/dbraw/zinc/06/79/42/573067942.db2.gz IBIFBIPZVSLHAT-BYPYZUCNSA-N 0 0 144.174 0.436 10 0 ACAERN C[N@H+](CCC1CC1)C[C@H](O)C(=O)[O-] 308246893 573068087 /nfs/dbraw/zinc/06/80/87/573068087.db2.gz WTIMJXCUXGRUOQ-QMMMGPOBSA-N 0 0 187.239 0.164 10 0 ACAERN [S-]c1c[nH+]c[nH]1 104611277 573068040 /nfs/dbraw/zinc/06/80/40/573068040.db2.gz CXYVKXKWSPEULT-UHFFFAOYSA-N 0 0 100.146 0.698 10 0 ACAERN CC[C@@H](F)COC(=O)[C@@H](O)COC 393548125 573068050 /nfs/dbraw/zinc/06/80/50/573068050.db2.gz KXNMTHXDCDOJRT-RQJHMYQMSA-N 0 0 194.202 0.285 10 0 ACAERN CCC(C)(C)[C@H](NN)c1ncnn1C 308488505 573068058 /nfs/dbraw/zinc/06/80/58/573068058.db2.gz PRZAVNNECXRTNE-SSDOTTSWSA-N 0 0 197.286 0.756 10 0 ACAERN CNC=C(C)C(=O)OC 104607578 573068084 /nfs/dbraw/zinc/06/80/84/573068084.db2.gz VABCDQGHJCAUJL-PLNGDYQASA-N 0 0 129.159 0.283 10 0 ACAERN Nc1cc(Cl)c(CO)cc1N 222728918 573068103 /nfs/dbraw/zinc/06/81/03/573068103.db2.gz 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/nfs/dbraw/zinc/07/25/08/573072508.db2.gz JOWCBSFIUWWIGP-BQBZGAKWSA-N 0 0 167.208 0.132 10 0 ACAERN CC(=O)Oc1ccc(N)nc1C 143920039 573072520 /nfs/dbraw/zinc/07/25/20/573072520.db2.gz DUMBWVPMMQJQGO-UHFFFAOYSA-N 0 0 166.180 0.898 10 0 ACAERN CCOC(=O)N[C@H](C)OC 104612497 573072536 /nfs/dbraw/zinc/07/25/36/573072536.db2.gz SFPWWCWFMWMOFP-YFKPBYRVSA-N 0 0 147.174 0.725 10 0 ACAERN CC[C@@H](O)C1=C[C@@H](C)OC1=O 238268142 573072560 /nfs/dbraw/zinc/07/25/60/573072560.db2.gz LGGKLXWDIBAEFJ-IYSWYEEDSA-N 0 0 156.181 0.629 10 0 ACAERN C[C@@H](CO)N(C)C(=O)/C=C\C1CC1 308254276 573072579 /nfs/dbraw/zinc/07/25/79/573072579.db2.gz JNQPIBXFNSBHOF-SLGIHZDVSA-N 0 0 183.251 0.792 10 0 ACAERN CCC(=O)CN1C[C@@H]2CC[C@H](C1)O2 85540744 573072580 /nfs/dbraw/zinc/07/25/80/573072580.db2.gz HIOKQTSRRRCYJU-AOOOYVTPSA-N 0 0 183.251 0.829 10 0 ACAERN CC1(C)OC[C@H]2C[C@]2(CO)CO1 141895338 573072609 /nfs/dbraw/zinc/07/26/09/573072609.db2.gz ITAXCVZVBVPKSB-APPZFPTMSA-N 0 0 172.224 0.768 10 0 ACAERN NNC[C@@H]1Cc2cc(F)ccc2O1 85538231 573073569 /nfs/dbraw/zinc/07/35/69/573073569.db2.gz RUYGPDDMXCULTB-QMMMGPOBSA-N 0 0 182.198 0.593 10 0 ACAERN O=C1C=Nc2ncccc2C1 114355915 573073571 /nfs/dbraw/zinc/07/35/71/573073571.db2.gz QPYPBNRHDGXJMA-UHFFFAOYSA-N 0 0 146.149 0.909 10 0 ACAERN CCCNC(=O)N[C@@H]1C[C@H]1OCC 308489558 573072684 /nfs/dbraw/zinc/07/26/84/573072684.db2.gz QPJXEVIRDCKDMR-HTQZYQBOSA-N 0 0 186.255 0.873 10 0 ACAERN NC(=O)c1ccc(NC2COC2)cc1 82487860 573072709 /nfs/dbraw/zinc/07/27/09/573072709.db2.gz APNPUXUUJGXUCL-UHFFFAOYSA-N 0 0 192.218 0.596 10 0 ACAERN CCCNC(=O)N[C@H]1C[C@@H]1OCC 308489561 573072654 /nfs/dbraw/zinc/07/26/54/573072654.db2.gz QPJXEVIRDCKDMR-YUMQZZPRSA-N 0 0 186.255 0.873 10 0 ACAERN CCONC[C@@H](O)CCOC(C)C 308250552 573072665 /nfs/dbraw/zinc/07/26/65/573072665.db2.gz BJMMORMFIGFHSX-VIFPVBQESA-N 0 0 191.271 0.704 10 0 ACAERN CCN1C(=O)N[C@H](OC)C1(C)C 238268520 573072742 /nfs/dbraw/zinc/07/27/42/573072742.db2.gz JZUHAPXVAYKJPH-ZCFIWIBFSA-N 0 0 172.228 0.783 10 0 ACAERN CC1=N[C@@H]2CC[C@@H](O)C[C@H]2O1 257939877 573072753 /nfs/dbraw/zinc/07/27/53/573072753.db2.gz KSDFUUWDKCJZKJ-BWZBUEFSSA-N 0 0 155.197 0.717 10 0 ACAERN CC(C)(O)[C@H]1CCC(=O)N1 104614993 573072771 /nfs/dbraw/zinc/07/27/71/573072771.db2.gz VIJNZUNFSBLFFL-RXMQYKEDSA-N 0 0 143.186 0.036 10 0 ACAERN CCOC(=O)[C@H](F)N1CCOC1=O 88126953 573072801 /nfs/dbraw/zinc/07/28/01/573072801.db2.gz CRJQNFHKDKZJLU-RXMQYKEDSA-N 0 0 191.158 0.297 10 0 ACAERN NNC[C@H]1Cc2cc(F)ccc2O1 85538230 573072808 /nfs/dbraw/zinc/07/28/08/573072808.db2.gz RUYGPDDMXCULTB-MRVPVSSYSA-N 0 0 182.198 0.593 10 0 ACAERN CCOc1ncc[nH]1 104614476 573072832 /nfs/dbraw/zinc/07/28/32/573072832.db2.gz OLXMODWSCGZHKO-UHFFFAOYSA-N 0 0 112.132 0.808 10 0 ACAERN C[C@H](F)CCNC=O 224878649 573072841 /nfs/dbraw/zinc/07/28/41/573072841.db2.gz HHGHHOYREPHATF-YFKPBYRVSA-N 0 0 119.139 0.481 10 0 ACAERN COC(=O)[C@H](N)C1(C)CCC1 686130811 573072843 /nfs/dbraw/zinc/07/28/43/573072843.db2.gz JEBAGHVNWQEDRH-LURJTMIESA-N 0 0 157.213 0.677 10 0 ACAERN C/C=C/[C@H]1CC[C@@H](C(=O)OC)N1 114309159 573072867 /nfs/dbraw/zinc/07/28/67/573072867.db2.gz UHNIXDYVQJHYQF-HENSLRDNSA-N 0 0 169.224 0.856 10 0 ACAERN CCn1ncnc1[C@H](NN)[C@H]1C[C@H]1C 308489946 573072890 /nfs/dbraw/zinc/07/28/90/573072890.db2.gz QGMQDWXSMMZQHI-GJMOJQLCSA-N 0 0 195.270 0.458 10 0 ACAERN CC(=O)NCC(=O)O[C@@H](C)C1CC1 308253890 573072961 /nfs/dbraw/zinc/07/29/61/573072961.db2.gz JGKLOXMUIPUGSH-LURJTMIESA-N 0 0 185.223 0.464 10 0 ACAERN O=C(Nc1cn[nH]c1)n1ccnc1 88121113 573072979 /nfs/dbraw/zinc/07/29/79/573072979.db2.gz UMWJIHSQRMNXPO-UHFFFAOYSA-N 0 0 177.167 0.686 10 0 ACAERN C[C@H](CN/C=C\C(=O)[O-])[N@H+](C)C1CC1 308489664 573073008 /nfs/dbraw/zinc/07/30/08/573073008.db2.gz PFQJUXKALWBQAD-RPSMYOMKSA-N 0 0 198.266 0.657 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@@H]1O 104615827 573073011 /nfs/dbraw/zinc/07/30/11/573073011.db2.gz WGWDTEAABXNFMD-RQJHMYQMSA-N 0 0 143.186 0.036 10 0 ACAERN O=C(NCc1cn[nH]c1)n1ccnc1 88121149 573073041 /nfs/dbraw/zinc/07/30/41/573073041.db2.gz WSPJITFAMJHLRX-UHFFFAOYSA-N 0 0 191.194 0.364 10 0 ACAERN CCO[C@@H]1OCCC[C@H]1NC(C)=O 238268109 573073055 /nfs/dbraw/zinc/07/30/55/573073055.db2.gz LKACYYAFUUDROS-RKDXNWHRSA-N 0 0 187.239 0.664 10 0 ACAERN Cc1ccc2c(c1)C[C@H](CNN)O2 85538757 573073058 /nfs/dbraw/zinc/07/30/58/573073058.db2.gz ISVCKFZRMJJEBV-SECBINFHSA-N 0 0 178.235 0.762 10 0 ACAERN O=C1C[C@H]([C@H]2CCCOCC2)C(=O)N1 114411584 573073076 /nfs/dbraw/zinc/07/30/76/573073076.db2.gz BEGAUQQMBHXZSR-JGVFFNPUSA-N 0 0 197.234 0.466 10 0 ACAERN CCOC(=O)c1ccn2c1C[C@H](O)C2 238269057 573073079 /nfs/dbraw/zinc/07/30/79/573073079.db2.gz MGESJAUBUNKQED-ZETCQYMHSA-N 0 0 195.218 0.582 10 0 ACAERN c1ccn2nc(CNC3CC3)nc2c1 258473552 573073080 /nfs/dbraw/zinc/07/30/80/573073080.db2.gz HWVIMIXXZDJXRH-UHFFFAOYSA-N 0 0 188.234 0.981 10 0 ACAERN OCc1nnnn1-c1cccc(F)c1 258476138 573073092 /nfs/dbraw/zinc/07/30/92/573073092.db2.gz AWBALSORBPWTLH-UHFFFAOYSA-N 0 0 194.169 0.294 10 0 ACAERN CC[C@@H](O)C1=C[C@@H]1C(=O)OC 238268159 573073094 /nfs/dbraw/zinc/07/30/94/573073094.db2.gz IGGYRWGYLSRDAS-NKWVEPMBSA-N 0 0 156.181 0.487 10 0 ACAERN CC[C@@H](O)C(=O)NCc1ccco1 308250507 573073139 /nfs/dbraw/zinc/07/31/39/573073139.db2.gz BBPXODDEAVVCJN-MRVPVSSYSA-N 0 0 183.207 0.667 10 0 ACAERN O=C1N[C@H]2C=CCC[C@H]2O1 104614668 573073203 /nfs/dbraw/zinc/07/32/03/573073203.db2.gz IICLABZRJZLGBX-NTSWFWBYSA-N 0 0 139.154 0.813 10 0 ACAERN CC/C=C/NC=O 104615541 573073208 /nfs/dbraw/zinc/07/32/08/573073208.db2.gz HESSZSSRMUIVMT-ONEGZZNKSA-N 0 0 99.133 0.656 10 0 ACAERN C[C@H](CO)N(C)C(=O)/C=C/C1CC1 308254274 573073235 /nfs/dbraw/zinc/07/32/35/573073235.db2.gz JNQPIBXFNSBHOF-HQZHTGGTSA-N 0 0 183.251 0.792 10 0 ACAERN CCOc1cc(N)cc(=O)[nH]1 238268407 573073583 /nfs/dbraw/zinc/07/35/83/573073583.db2.gz NWSWAILFLPNPRB-UHFFFAOYSA-N 0 0 154.169 0.356 10 0 ACAERN CC(C)NC(=O)N(C)O 104612533 573073292 /nfs/dbraw/zinc/07/32/92/573073292.db2.gz XELAXRKTQCVUHJ-UHFFFAOYSA-N 0 0 132.163 0.425 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H](O)C[C@@H](C)N1 238267579 573073301 /nfs/dbraw/zinc/07/33/01/573073301.db2.gz HGGAQYLFIOTYKD-GJMOJQLCSA-N 0 0 187.239 0.051 10 0 ACAERN O=C1CCC[C@@H]1N1C[C@@H]2CC[C@H](C1)O2 85540755 573073302 /nfs/dbraw/zinc/07/33/02/573073302.db2.gz BVTQFFIWBUMRMW-AEJSXWLSSA-N 0 0 195.262 0.971 10 0 ACAERN CC1=NO[C@@H](C(C)C)N1 104612039 573073304 /nfs/dbraw/zinc/07/33/04/573073304.db2.gz AKSGWPGGAKDXLC-LURJTMIESA-N 0 0 128.175 0.922 10 0 ACAERN S=c1cc(S)[nH]cn1 104613067 573073319 /nfs/dbraw/zinc/07/33/19/573073319.db2.gz HUDXSGIKOKXXRM-UHFFFAOYSA-N 0 0 144.224 0.663 10 0 ACAERN CON(C)C(=O)CCCCC(N)=O 308250564 573073338 /nfs/dbraw/zinc/07/33/38/573073338.db2.gz BCPFAIBCCZHXNZ-UHFFFAOYSA-N 0 0 188.227 0.052 10 0 ACAERN NOC/C=C/c1ccncc1 258476189 573073372 /nfs/dbraw/zinc/07/33/72/573073372.db2.gz AXBBACYGTAXJKM-OWOJBTEDSA-N 0 0 150.181 0.985 10 0 ACAERN CC[C@H]1C[N@H+](CC(=O)[O-])CCN1C 82484049 573073384 /nfs/dbraw/zinc/07/33/84/573073384.db2.gz KWXQXTPUJPYZHA-QMMMGPOBSA-N 0 0 186.255 0.097 10 0 ACAERN CCOc1cc(N)c(N)c(C(N)=O)c1 238268220 573073392 /nfs/dbraw/zinc/07/33/92/573073392.db2.gz BDDDHXGFQASZQW-UHFFFAOYSA-N 0 0 195.222 0.349 10 0 ACAERN CCOC(=O)c1ccn2c1C[C@@H](O)C2 238269066 573073440 /nfs/dbraw/zinc/07/34/40/573073440.db2.gz MGESJAUBUNKQED-SSDOTTSWSA-N 0 0 195.218 0.582 10 0 ACAERN CC[C@@H](O)C1=C(OC)[C@@H](C)OC1=O 238267853 573073464 /nfs/dbraw/zinc/07/34/64/573073464.db2.gz QVVZGQLKCIDSPM-PHDIDXHHSA-N 0 0 186.207 0.603 10 0 ACAERN CC1=NO[C@H](C(C)C)N1 104612036 573073476 /nfs/dbraw/zinc/07/34/76/573073476.db2.gz AKSGWPGGAKDXLC-ZCFIWIBFSA-N 0 0 128.175 0.922 10 0 ACAERN CC(=O)NCC(=O)O[C@H](C)C1CC1 308253891 573073482 /nfs/dbraw/zinc/07/34/82/573073482.db2.gz JGKLOXMUIPUGSH-ZCFIWIBFSA-N 0 0 185.223 0.464 10 0 ACAERN COC[C@H](C)N(C)C(=O)[C@@H]1CCO1 308250539 573073534 /nfs/dbraw/zinc/07/35/34/573073534.db2.gz BJHAUQOCNFBOOC-YUMQZZPRSA-N 0 0 187.239 0.269 10 0 ACAERN NCc1nc(-c2nc(N)no2)cs1 85546517 573073536 /nfs/dbraw/zinc/07/35/36/573073536.db2.gz UOUWVUOKHCYTIT-UHFFFAOYSA-N 0 0 197.223 0.234 10 0 ACAERN COC(=O)[C@@H](N)C1(C)CCC1 686130814 573073539 /nfs/dbraw/zinc/07/35/39/573073539.db2.gz JEBAGHVNWQEDRH-ZCFIWIBFSA-N 0 0 157.213 0.677 10 0 ACAERN CC[C@@H](C)NC(=N)NC#N 104613868 573073597 /nfs/dbraw/zinc/07/35/97/573073597.db2.gz FRSBQARBVCCDCW-RXMQYKEDSA-N 0 0 140.190 0.380 10 0 ACAERN CCO[C@@H]1OCCC[C@H]1NC(N)=O 238268120 573073627 /nfs/dbraw/zinc/07/36/27/573073627.db2.gz HDILBVSYENIUFG-RNFRBKRXSA-N 0 0 188.227 0.196 10 0 ACAERN CC(C)=CC(=O)N(C)[C@@H](C)C(N)=O 308250615 573073630 /nfs/dbraw/zinc/07/36/30/573073630.db2.gz HFVWTNXLBSRPKH-ZETCQYMHSA-N 0 0 184.239 0.285 10 0 ACAERN CC1=N[C@@H]2CC[C@H](O)C[C@@H]2O1 257939883 573073668 /nfs/dbraw/zinc/07/36/68/573073668.db2.gz KSDFUUWDKCJZKJ-RNJXMRFFSA-N 0 0 155.197 0.717 10 0 ACAERN CCOC(=O)[C@H](O)[C@H](C)F 141891136 573073657 /nfs/dbraw/zinc/07/36/57/573073657.db2.gz FBEMDRVJIDGDAW-CRCLSJGQSA-N 0 0 150.149 0.268 10 0 ACAERN CC[C@@H](O)C=C=CC(=O)OC 238268392 573073693 /nfs/dbraw/zinc/07/36/93/573073693.db2.gz AKRNWJROIBSWHI-HWZXHQHMSA-N 0 0 156.181 0.642 10 0 ACAERN CCO[C@H]1C=CC[C@H](C(N)=O)O1 238268451 573073706 /nfs/dbraw/zinc/07/37/06/573073706.db2.gz HLSVFBMFWRDTDJ-RNFRBKRXSA-N 0 0 171.196 0.179 10 0 ACAERN C[C@H](O)COC(=O)[C@]1(C)CCCO1 308254457 573073715 /nfs/dbraw/zinc/07/37/15/573073715.db2.gz JQFPDRSFHQKYGQ-CBAPKCEASA-N 0 0 188.223 0.480 10 0 ACAERN NC(=S)SCSC(N)=S 114412154 573073728 /nfs/dbraw/zinc/07/37/28/573073728.db2.gz AOIPLBHVRJFIRV-UHFFFAOYSA-N 0 0 198.363 0.898 10 0 ACAERN CCOC(=O)N1C=CC[C@H](O)CN1 238268176 573073744 /nfs/dbraw/zinc/07/37/44/573073744.db2.gz QTYWDAVKPNVTMR-ZETCQYMHSA-N 0 0 186.211 0.228 10 0 ACAERN CC[C@@H](O)C1=C[C@H]1C(=O)OC 238268181 573073776 /nfs/dbraw/zinc/07/37/76/573073776.db2.gz IGGYRWGYLSRDAS-RNFRBKRXSA-N 0 0 156.181 0.487 10 0 ACAERN CCOC(=O)[C@H](F)N1CCCC1=O 88126696 573073780 /nfs/dbraw/zinc/07/37/80/573073780.db2.gz QNQZDBYPLHOHAH-SSDOTTSWSA-N 0 0 189.186 0.468 10 0 ACAERN CC[C@H](C)NC(=N)NC#N 104613872 573073784 /nfs/dbraw/zinc/07/37/84/573073784.db2.gz FRSBQARBVCCDCW-YFKPBYRVSA-N 0 0 140.190 0.380 10 0 ACAERN Cn1cc(NC(=O)n2ccnc2)cn1 88121112 573073787 /nfs/dbraw/zinc/07/37/87/573073787.db2.gz AZHDPULPAYHTRS-UHFFFAOYSA-N 0 0 191.194 0.697 10 0 ACAERN O=C(Nc1nc[nH]n1)n1ccnc1 88121088 573073800 /nfs/dbraw/zinc/07/38/00/573073800.db2.gz SIRQHRLEWFUOJG-UHFFFAOYSA-N 0 0 178.155 0.081 10 0 ACAERN CCCNC(=O)N[C@@H]1C[C@@H]1OCC 308489560 573075104 /nfs/dbraw/zinc/07/51/04/573075104.db2.gz QPJXEVIRDCKDMR-SFYZADRCSA-N 0 0 186.255 0.873 10 0 ACAERN Nc1c(CO)cnn1C1CCC1 257939897 573074114 /nfs/dbraw/zinc/07/41/14/573074114.db2.gz KSERXHFLRWHUTH-UHFFFAOYSA-N 0 0 167.212 0.683 10 0 ACAERN CON(C)C(=O)CN1CC=CCC1 308490056 573074275 /nfs/dbraw/zinc/07/42/75/573074275.db2.gz QUTMZAMJVBTVHA-UHFFFAOYSA-N 0 0 184.239 0.268 10 0 ACAERN O=C(CN1C[C@@H]2CC[C@H](C1)O2)C1CC1 85540795 573074298 /nfs/dbraw/zinc/07/42/98/573074298.db2.gz SNBINGFIZIWTEZ-AOOOYVTPSA-N 0 0 195.262 0.829 10 0 ACAERN 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/nfs/dbraw/zinc/07/65/16/573076516.db2.gz OIFHAADIEWPTDM-UHFFFAOYSA-N 0 0 191.194 0.364 10 0 ACAERN CCNC(=O)NC1CC(=O)C1 717098766 573077821 /nfs/dbraw/zinc/07/78/21/573077821.db2.gz VUYLDEJNDCZXIQ-UHFFFAOYSA-N 0 0 156.185 0.037 10 0 ACAERN C[C@H]1NC(C)(C)OC1=N 104616756 573076558 /nfs/dbraw/zinc/07/65/58/573076558.db2.gz FBYSFLGROQLQSP-SCSAIBSYSA-N 0 0 128.175 0.708 10 0 ACAERN CCC(CC)[C@H](NN)c1ncnn1C 308490761 573076570 /nfs/dbraw/zinc/07/65/70/573076570.db2.gz QOXLKOAJMNKMPF-QMMMGPOBSA-N 0 0 197.286 0.756 10 0 ACAERN C[C@H](CO)O[C@H](C)c1cc[nH]n1 224876929 573076573 /nfs/dbraw/zinc/07/65/73/573076573.db2.gz KXNUUHDESZAZFX-RNFRBKRXSA-N 0 0 170.212 0.868 10 0 ACAERN CC(C)(O)CNC(=O)n1ccnc1 88121185 573076577 /nfs/dbraw/zinc/07/65/77/573076577.db2.gz AVJKSXNZAMFAFV-UHFFFAOYSA-N 0 0 183.211 0.212 10 0 ACAERN C[C@@]12CC[C@@H]1NC(=O)O2 104618454 573076667 /nfs/dbraw/zinc/07/66/67/573076667.db2.gz UGRSTRATORPUBN-UJURSFKZSA-N 0 0 127.143 0.647 10 0 ACAERN O=C1N[C@H]2C[C@H]2CO1 104618446 573079906 /nfs/dbraw/zinc/07/99/06/573079906.db2.gz XNBXWVKJMPLVAO-IMJSIDKUSA-N 0 0 113.116 0.115 10 0 ACAERN CC[C@]1(C)C(=O)CC(=O)N1C 238270863 573076595 /nfs/dbraw/zinc/07/65/95/573076595.db2.gz KFIXDYBNSPQWIG-MRVPVSSYSA-N 0 0 155.197 0.586 10 0 ACAERN C[C@H]1N=CC=CNC1=O 104618072 573076599 /nfs/dbraw/zinc/07/65/99/573076599.db2.gz CGMDMBSRDYZHBM-RXMQYKEDSA-N 0 0 124.143 0.089 10 0 ACAERN O=C1C[C@@H](O)CN1[C@@H]1CC12CC2 715237950 573076642 /nfs/dbraw/zinc/07/66/42/573076642.db2.gz JOWCBSFIUWWIGP-RNFRBKRXSA-N 0 0 167.208 0.132 10 0 ACAERN CC(=O)C1CCCNC1=O 104617076 573076643 /nfs/dbraw/zinc/07/66/43/573076643.db2.gz OAWVMHUNBLCWFO-WAYWQWQTSA-N 0 0 141.170 0.728 10 0 ACAERN COC1=CNCC1 104625476 573087900 /nfs/dbraw/zinc/08/79/00/573087900.db2.gz IPDFQQAAVKAUAR-UHFFFAOYSA-N 0 0 99.133 0.468 10 0 ACAERN CC(=O)CSCCS(C)(=O)=O 82514454 573081551 /nfs/dbraw/zinc/08/15/51/573081551.db2.gz AOHAOVSGIDWZIV-UHFFFAOYSA-N 0 0 196.293 0.353 10 0 ACAERN COC(=O)C[C@@H]1CO[C@@H](C(C)C)O1 258475530 573077007 /nfs/dbraw/zinc/07/70/07/573077007.db2.gz FAEHOBWPSZRNHJ-VXNVDRBHSA-N 0 0 188.223 0.947 10 0 ACAERN CCN1C(=S)N[C@H](C)C[C@]1(C)O 238269188 573077025 /nfs/dbraw/zinc/07/70/25/573077025.db2.gz XPJHESARMPOGHI-SVRRBLITSA-N 0 0 188.296 0.684 10 0 ACAERN O=C(N1CCC[C@H]1CO)n1ccnc1 88121166 573077038 /nfs/dbraw/zinc/07/70/38/573077038.db2.gz RECUUTBUMRVPCV-QMMMGPOBSA-N 0 0 195.222 0.308 10 0 ACAERN COCCO[C@@H](C)C(=O)N1CCC1 308491435 573077059 /nfs/dbraw/zinc/07/70/59/573077059.db2.gz RIPHUDNGIVZGEU-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN CCC[C@@H]1NC(=O)C[C@@H]1O 104622523 573085472 /nfs/dbraw/zinc/08/54/72/573085472.db2.gz BLLGGLIPSNDBKC-WDSKDSINSA-N 0 0 143.186 0.036 10 0 ACAERN CC[C@@]1(C)C[C@H](O)OC1=O 238270575 573077090 /nfs/dbraw/zinc/07/70/90/573077090.db2.gz UYZWSWDAHIAQNJ-VDTYLAMSSA-N 0 0 144.170 0.668 10 0 ACAERN CC(=O)N[C@@H](C)OC(C)=O 104617404 573077093 /nfs/dbraw/zinc/07/70/93/573077093.db2.gz UGFYXWGDPOGNSZ-RXMQYKEDSA-N 0 0 145.158 0.032 10 0 ACAERN CCN[C@H](COC)c1ncnn1CC 308491203 573077103 /nfs/dbraw/zinc/07/71/03/573077103.db2.gz QVAVQVAIEDLBJI-MRVPVSSYSA-N 0 0 198.270 0.595 10 0 ACAERN COC(=O)CCC[C@H](C)[C@H](O)CO 224821077 573077105 /nfs/dbraw/zinc/07/71/05/573077105.db2.gz PMNKBVUZHIRDNK-JGVFFNPUSA-N 0 0 190.239 0.319 10 0 ACAERN CCCc1nnc2n1CC[C@H](O)C2 258475869 573077113 /nfs/dbraw/zinc/07/71/13/573077113.db2.gz XZXMPLHYOLWFLC-ZETCQYMHSA-N 0 0 181.239 0.538 10 0 ACAERN C[C@@H](NC(=O)CC1CC1)C(N)=S 49730591 573077181 /nfs/dbraw/zinc/07/71/81/573077181.db2.gz PUSVNTXWVSCPBB-RXMQYKEDSA-N 0 0 186.280 0.577 10 0 ACAERN Nc1cc(F)cc(-n2nccn2)c1 224832203 573077199 /nfs/dbraw/zinc/07/71/99/573077199.db2.gz SOBFJOJAUCNQNU-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN CCC(CC)(CC(=O)OC)C(N)=O 308491009 573077200 /nfs/dbraw/zinc/07/72/00/573077200.db2.gz REBWTIKGULIUET-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN CCN1CC(C)(C)C(=O)[C@@H]1O 238270246 573077221 /nfs/dbraw/zinc/07/72/21/573077221.db2.gz HLIZGHYAIOLLLV-ZETCQYMHSA-N 0 0 157.213 0.236 10 0 ACAERN O=C1C[C@H](O)CN1C1C2(CC2)C12CC2 715238090 573077224 /nfs/dbraw/zinc/07/72/24/573077224.db2.gz KXFMKYFZFRCKHO-ZETCQYMHSA-N 0 0 193.246 0.522 10 0 ACAERN O=C1NCC[C@@H]2CCCN12 104617877 573077243 /nfs/dbraw/zinc/07/72/43/573077243.db2.gz FYPGLGULKXSBIE-LURJTMIESA-N 0 0 140.186 0.564 10 0 ACAERN O=c1ccn(C(F)(F)F)c(=O)[nH]1 114349612 573077245 /nfs/dbraw/zinc/07/72/45/573077245.db2.gz NSBWJCIZOONNQY-UHFFFAOYSA-N 0 0 180.085 0.013 10 0 ACAERN CC(C)NC(=O)NCl 104618759 573077256 /nfs/dbraw/zinc/07/72/56/573077256.db2.gz ZHNQIRAQTMGUFO-UHFFFAOYSA-N 0 0 136.582 0.848 10 0 ACAERN CC[C@H](C)C[C@H](NN)c1cnn(C)n1 308490795 573077265 /nfs/dbraw/zinc/07/72/65/573077265.db2.gz QPNDCDSRGGZITA-YUMQZZPRSA-N 0 0 197.286 0.756 10 0 ACAERN CCONC[C@H](O)CC 82491766 573077266 /nfs/dbraw/zinc/07/72/66/573077266.db2.gz RBEPXHMJSVVTBA-ZCFIWIBFSA-N 0 0 133.191 0.298 10 0 ACAERN CC(C)CNC=S=O 104618966 573077275 /nfs/dbraw/zinc/07/72/75/573077275.db2.gz BRSTVMWBPCSRAW-UHFFFAOYSA-N 0 0 133.216 0.205 10 0 ACAERN O=C1C[C@H](O)CN1[C@@H]1CC12CC2 715237925 573077300 /nfs/dbraw/zinc/07/73/00/573077300.db2.gz JOWCBSFIUWWIGP-NKWVEPMBSA-N 0 0 167.208 0.132 10 0 ACAERN CN1C=CC(=O)C1 114319746 573077309 /nfs/dbraw/zinc/07/73/09/573077309.db2.gz YMGBDORZBGLLER-UHFFFAOYSA-N 0 0 97.117 0.731 10 0 ACAERN CC[C@H](C(=O)OC)C(=O)N(C)OC 308251977 573077321 /nfs/dbraw/zinc/07/73/21/573077321.db2.gz BQWMCHXRYGZNDU-LURJTMIESA-N 0 0 189.211 0.205 10 0 ACAERN O=CN1C[C@@H]2CC[C@H](C1)O2 85542560 573077337 /nfs/dbraw/zinc/07/73/37/573077337.db2.gz ZYIFIOXQMZMTAE-KNVOCYPGSA-N 0 0 141.170 0.006 10 0 ACAERN C[C@@H]1C[C@@]1(C)CNN1CCOCC1 714625804 573077338 /nfs/dbraw/zinc/07/73/38/573077338.db2.gz VDMVUNOKMCXUMC-ZJUUUORDSA-N 0 0 184.283 0.869 10 0 ACAERN OCC[C@@H]1CCNC1=S 104618602 573077341 /nfs/dbraw/zinc/07/73/41/573077341.db2.gz ACTIYIMOPITZDT-YFKPBYRVSA-N 0 0 145.227 0.306 10 0 ACAERN O=CN[C@H]1CCCCO1 104619413 573077349 /nfs/dbraw/zinc/07/73/49/573077349.db2.gz CHXGAGGKOOHVRZ-ZCFIWIBFSA-N 0 0 129.159 0.259 10 0 ACAERN Cc1nccn1CCC[C@@H](O)CO 308251919 573077353 /nfs/dbraw/zinc/07/73/53/573077353.db2.gz GCRBVULASZGZSM-SECBINFHSA-N 0 0 184.239 0.325 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H]2CC[C@H](C1)O2 85540572 573077364 /nfs/dbraw/zinc/07/73/64/573077364.db2.gz UQNWTQYZSIICMT-HLTSFMKQSA-N 0 0 199.250 0.713 10 0 ACAERN CC[C@@H](C)C[C@H](NN)c1cnn(C)n1 308490793 573077374 /nfs/dbraw/zinc/07/73/74/573077374.db2.gz QPNDCDSRGGZITA-SFYZADRCSA-N 0 0 197.286 0.756 10 0 ACAERN CCNC(=O)NC(=O)OC 104617974 573077387 /nfs/dbraw/zinc/07/73/87/573077387.db2.gz AAGSPGDWPOSLCF-UHFFFAOYSA-N 0 0 146.146 0.072 10 0 ACAERN CC[C@H]1NC(=O)[C@H]1CCOC 238269763 573077390 /nfs/dbraw/zinc/07/73/90/573077390.db2.gz FFHJQUSIFCONBS-NKWVEPMBSA-N 0 0 157.213 0.548 10 0 ACAERN CCn1cnnc1[S@@](=O)CC1CC1 308251163 573077391 /nfs/dbraw/zinc/07/73/91/573077391.db2.gz FLEVZLPMDFFGOZ-ZDUSSCGKSA-N 0 0 199.279 0.816 10 0 ACAERN C[C@@H]1NC(C)(C)OC1=N 104616760 573077431 /nfs/dbraw/zinc/07/74/31/573077431.db2.gz FBYSFLGROQLQSP-BYPYZUCNSA-N 0 0 128.175 0.708 10 0 ACAERN CCN1CC(C)(C)C(=O)[C@H]1OC 238270313 573077447 /nfs/dbraw/zinc/07/74/47/573077447.db2.gz VKVZVSNCUTXAPX-MRVPVSSYSA-N 0 0 171.240 0.890 10 0 ACAERN CC(=O)CCN1C[C@@H]2CC[C@H](C1)O2 85540776 573077400 /nfs/dbraw/zinc/07/74/00/573077400.db2.gz OBVAWTWJDKFJHI-AOOOYVTPSA-N 0 0 183.251 0.829 10 0 ACAERN CC[C@@H]1NC(=O)N[C@H]1CC 104616788 573077497 /nfs/dbraw/zinc/07/74/97/573077497.db2.gz CCKCZQFQXRAMJB-WDSKDSINSA-N 0 0 142.202 0.856 10 0 ACAERN O=C1C=C[C@H]2CC[C@H](C2)N1 104618616 573077513 /nfs/dbraw/zinc/07/75/13/573077513.db2.gz PZNRGFFOQBAQRU-RNFRBKRXSA-N 0 0 137.182 0.841 10 0 ACAERN CC[C@@H]1CNOC1 238270779 573077527 /nfs/dbraw/zinc/07/75/27/573077527.db2.gz GMZNERQYQDHBBE-RXMQYKEDSA-N 0 0 101.149 0.547 10 0 ACAERN CC[C@@H](O)C(=O)OCc1ccno1 308250986 573077532 /nfs/dbraw/zinc/07/75/32/573077532.db2.gz AZMIFMIBXBPPPF-SSDOTTSWSA-N 0 0 185.179 0.489 10 0 ACAERN N#C[C@@H]1C[C@H]2C(=O)NC=C[C@H]12 104616854 573077535 /nfs/dbraw/zinc/07/75/35/573077535.db2.gz OZESASSKKPBAJX-RRKCRQDMSA-N 0 0 148.165 0.406 10 0 ACAERN [NH3+]CCCC[C@@H](C(=O)[O-])n1cncn1 308491684 573077555 /nfs/dbraw/zinc/07/75/55/573077555.db2.gz RHKLNUAJBLSOJM-ZETCQYMHSA-N 0 0 198.226 0.033 10 0 ACAERN O=C1C[C@@H](O)CN1C1C2(CC2)C12CC2 715238081 573077583 /nfs/dbraw/zinc/07/75/83/573077583.db2.gz KXFMKYFZFRCKHO-SSDOTTSWSA-N 0 0 193.246 0.522 10 0 ACAERN CO[C@@H](C)[C@@H](C)NC(=O)C1COC1 308491832 573077584 /nfs/dbraw/zinc/07/75/84/573077584.db2.gz RNFJAIJIRPJBIB-RQJHMYQMSA-N 0 0 187.239 0.172 10 0 ACAERN C=COc1ncc[nH]1 104616180 573077665 /nfs/dbraw/zinc/07/76/65/573077665.db2.gz LHGRROCBVJLYPE-UHFFFAOYSA-N 0 0 110.116 0.932 10 0 ACAERN C[C@@H]1N=CC=CNC1=O 104618078 573077654 /nfs/dbraw/zinc/07/76/54/573077654.db2.gz CGMDMBSRDYZHBM-YFKPBYRVSA-N 0 0 124.143 0.089 10 0 ACAERN Nc1cccc(F)c1N1CCNC1=O 88134682 573077725 /nfs/dbraw/zinc/07/77/25/573077725.db2.gz WTTNRTRSEBUJHG-UHFFFAOYSA-N 0 0 195.197 0.938 10 0 ACAERN ONc1ncc[nH]1 104619604 573077727 /nfs/dbraw/zinc/07/77/27/573077727.db2.gz UTZNBBAISHNYPT-UHFFFAOYSA-N 0 0 99.093 0.211 10 0 ACAERN CC1=N[C@@H](C)C(C)N=N1 104619914 573077765 /nfs/dbraw/zinc/07/77/65/573077765.db2.gz WKAQCOBAEATDII-BYPYZUCNSA-N 0 0 125.175 0.772 10 0 ACAERN CC(=O)[C@@H](C)N1C[C@@H]2CC[C@H](C1)O2 85540787 573077843 /nfs/dbraw/zinc/07/78/43/573077843.db2.gz NBPASCRWUUPDLJ-QNSHHTMESA-N 0 0 183.251 0.827 10 0 ACAERN CC1O[C@@H](C)N[C@H](C)O1 104619841 573077959 /nfs/dbraw/zinc/07/79/59/573077959.db2.gz SFXSIOMBDISNEZ-WHFBIAKZSA-N 0 0 131.175 0.661 10 0 ACAERN CC1=NC(=S)NCC1 104617756 573077852 /nfs/dbraw/zinc/07/78/52/573077852.db2.gz QFMYNYBQGDAHDF-UHFFFAOYSA-N 0 0 128.200 0.368 10 0 ACAERN CCN=C1CC[S@](=O)C1 104618128 573077914 /nfs/dbraw/zinc/07/79/14/573077914.db2.gz RXJHLXLAXMOPOB-SECBINFHSA-N 0 0 145.227 0.590 10 0 ACAERN CCN1CC(=O)[C@@H](C)C1=O 238270169 573077907 /nfs/dbraw/zinc/07/79/07/573077907.db2.gz VUVYSNSVQZKPAQ-RXMQYKEDSA-N 0 0 141.170 0.054 10 0 ACAERN CCN1CC(C)(C)CC(=O)C1=O 238270334 573077986 /nfs/dbraw/zinc/07/79/86/573077986.db2.gz PUWLWYBYEQQEKE-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN CC[C@H]1N=CNc2c1nnn2C 238270593 573077997 /nfs/dbraw/zinc/07/79/97/573077997.db2.gz UZQCHXOKLASICZ-RXMQYKEDSA-N 0 0 165.200 0.529 10 0 ACAERN C[P@@](=O)([O-])[C@@H]1CCC[NH2+]1 104619694 573078013 /nfs/dbraw/zinc/07/80/13/573078013.db2.gz FGZBTWQYRKWQME-RXMQYKEDSA-N 0 0 149.130 0.596 10 0 ACAERN CC1=C(C)[C@@H](C)NC1=O 104619462 573078041 /nfs/dbraw/zinc/07/80/41/573078041.db2.gz NZDWUTZVYQNGMD-ZCFIWIBFSA-N 0 0 125.171 0.841 10 0 ACAERN C[C@H](N)c1nc(C(=O)N(C)C)cs1 85548057 573078051 /nfs/dbraw/zinc/07/80/51/573078051.db2.gz OLMRFQHUXXEISM-YFKPBYRVSA-N 0 0 199.279 0.865 10 0 ACAERN CC(=O)Nc1cc[nH]c1 104618308 573078065 /nfs/dbraw/zinc/07/80/65/573078065.db2.gz MXYIEYRHHQWZQY-UHFFFAOYSA-N 0 0 124.143 0.973 10 0 ACAERN CONCC1(O)CCCCC1 82491752 573078505 /nfs/dbraw/zinc/07/85/05/573078505.db2.gz DBXWQCOXFLDMAO-UHFFFAOYSA-N 0 0 159.229 0.833 10 0 ACAERN CC[C@H]1NC(=O)[C@@H]1CCOC 238269625 573078078 /nfs/dbraw/zinc/07/80/78/573078078.db2.gz FFHJQUSIFCONBS-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN CSC[C@H](C)C(=O)c1cn(C)nn1 308251595 573078106 /nfs/dbraw/zinc/07/81/06/573078106.db2.gz FUWRUIPVWCSPEE-LURJTMIESA-N 0 0 199.279 0.997 10 0 ACAERN Cc1nc([C@H](N)COC(C)C)no1 128607583 573078123 /nfs/dbraw/zinc/07/81/23/573078123.db2.gz OBNQZYMBOTWBDH-SSDOTTSWSA-N 0 0 185.227 0.803 10 0 ACAERN CC[C@@]1(C)CNC(=S)N1 104618470 573078133 /nfs/dbraw/zinc/07/81/33/573078133.db2.gz RYSRKVPUVLAJEV-LURJTMIESA-N 0 0 144.243 0.633 10 0 ACAERN CCOC(=O)[C@@H](O)c1cn(C)nc1C 128599122 573078135 /nfs/dbraw/zinc/07/81/35/573078135.db2.gz OKMRYUJPFFKWLL-QMMMGPOBSA-N 0 0 198.222 0.325 10 0 ACAERN Cc1nc([C@@H](N)COC(C)C)no1 128607793 573078146 /nfs/dbraw/zinc/07/81/46/573078146.db2.gz OBNQZYMBOTWBDH-ZETCQYMHSA-N 0 0 185.227 0.803 10 0 ACAERN C[C@@H](O)C(=O)OCCc1ccoc1 308251520 573078153 /nfs/dbraw/zinc/07/81/53/573078153.db2.gz HQOPLWRBXZTOIK-SSDOTTSWSA-N 0 0 184.191 0.746 10 0 ACAERN CC[C@@]1(C)NC(=O)C(C)(C)N1 238271026 573078156 /nfs/dbraw/zinc/07/81/56/573078156.db2.gz RYBCNFDIDXWPJN-QMMMGPOBSA-N 0 0 156.229 0.611 10 0 ACAERN CCC(CC)[C@@H](NN)c1ncnn1C 308490759 573078184 /nfs/dbraw/zinc/07/81/84/573078184.db2.gz QOXLKOAJMNKMPF-MRVPVSSYSA-N 0 0 197.286 0.756 10 0 ACAERN CCNC(=O)N(F)CC 104616451 573078199 /nfs/dbraw/zinc/07/81/99/573078199.db2.gz SMLNWJMTXHQYRH-UHFFFAOYSA-N 0 0 134.154 0.922 10 0 ACAERN CCC1(CC)CNC(=O)N1 104616741 573078231 /nfs/dbraw/zinc/07/82/31/573078231.db2.gz JMVYQNRLZIHICK-UHFFFAOYSA-N 0 0 142.202 0.858 10 0 ACAERN CCOc1cc(O)ccc1C(N)=O 238270728 573078244 /nfs/dbraw/zinc/07/82/44/573078244.db2.gz NROUEUVGAFVIAW-UHFFFAOYSA-N 0 0 181.191 0.890 10 0 ACAERN CC1=NO[C@H](C)N1 104616299 573078252 /nfs/dbraw/zinc/07/82/52/573078252.db2.gz NVRUDHSUWVUWDP-SCSAIBSYSA-N 0 0 100.121 0.286 10 0 ACAERN C[C@@]12CC[C@H]1NC(=O)O2 104618459 573078276 /nfs/dbraw/zinc/07/82/76/573078276.db2.gz UGRSTRATORPUBN-INEUFUBQSA-N 0 0 127.143 0.647 10 0 ACAERN Cc1ccc(N)cc1-c1nc(N)n[nH]1 82505008 573078311 /nfs/dbraw/zinc/07/83/11/573078311.db2.gz JCLRUNUGDASQLR-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN O=C1CC[C@H](NCC(F)F)CN1 82515633 573078367 /nfs/dbraw/zinc/07/83/67/573078367.db2.gz QCGNZUIUZKSEJT-YFKPBYRVSA-N 0 0 178.182 0.120 10 0 ACAERN C[C@]12CC[C@H]1NC(=O)O2 104618462 573078372 /nfs/dbraw/zinc/07/83/72/573078372.db2.gz UGRSTRATORPUBN-XINAWCOVSA-N 0 0 127.143 0.647 10 0 ACAERN CC[C@H](C[P@@](=O)([O-])O)[NH2+]C 238270084 573078388 /nfs/dbraw/zinc/07/83/88/573078388.db2.gz UFHVBNQWVQBJJP-RXMQYKEDSA-N 0 0 167.145 0.162 10 0 ACAERN CNc1ccnc2n[nH]nc12 104618548 573078398 /nfs/dbraw/zinc/07/83/98/573078398.db2.gz CAGUYGWIQBGYOP-UHFFFAOYSA-N 0 0 149.157 0.395 10 0 ACAERN CC(C)CNC(=N)NC#N 104617968 573078404 /nfs/dbraw/zinc/07/84/04/573078404.db2.gz BUEYHAPIAJYKKL-UHFFFAOYSA-N 0 0 140.190 0.237 10 0 ACAERN CCOc1cc(N)c2n[nH]nc2c1 238270621 573078414 /nfs/dbraw/zinc/07/84/14/573078414.db2.gz KZWOBUKHQZWPIV-UHFFFAOYSA-N 0 0 178.195 0.939 10 0 ACAERN COCC(=O)Oc1ccc(C)nc1 308490570 573078448 /nfs/dbraw/zinc/07/84/48/573078448.db2.gz QYYYFRBFMVCOOR-UHFFFAOYSA-N 0 0 181.191 0.942 10 0 ACAERN CC(=O)N[C@H](C)OC(C)=O 104617401 573078452 /nfs/dbraw/zinc/07/84/52/573078452.db2.gz UGFYXWGDPOGNSZ-YFKPBYRVSA-N 0 0 145.158 0.032 10 0 ACAERN CC[C@]1(C)C(=O)NC(=O)N1N=O 238270909 573078472 /nfs/dbraw/zinc/07/84/72/573078472.db2.gz WCLKASGNGXPLCP-ZCFIWIBFSA-N 0 0 171.156 0.388 10 0 ACAERN CCN1[C@@H](C)N[C@@H]1C 104619307 573078474 /nfs/dbraw/zinc/07/84/74/573078474.db2.gz IEFQUVOFBQUQRK-WDSKDSINSA-N 0 0 114.192 0.604 10 0 ACAERN C[C@@H]1C=NN2C=CC=C[C@@H]2N1 104618418 573078508 /nfs/dbraw/zinc/07/85/08/573078508.db2.gz XYGXXEFXPMJWKV-HTQZYQBOSA-N 0 0 149.197 0.676 10 0 ACAERN CC[C@@H](O)CN1C[C@H](C)OC1=O 238271010 573078516 /nfs/dbraw/zinc/07/85/16/573078516.db2.gz WGNANVIHVWJASQ-NKWVEPMBSA-N 0 0 173.212 0.598 10 0 ACAERN CC1=CNC(=O)[C@@H](C)O1 104616749 573078550 /nfs/dbraw/zinc/07/85/50/573078550.db2.gz DYYBBQUEHMOEFA-RXMQYKEDSA-N 0 0 127.143 0.383 10 0 ACAERN OC[C@@H](O)CCc1cscn1 114482508 573078555 /nfs/dbraw/zinc/07/85/55/573078555.db2.gz INIHWMWCDKUAEC-ZETCQYMHSA-N 0 0 173.237 0.429 10 0 ACAERN C[C@H](CCO)C(=O)N1CCCC1 78285963 573078577 /nfs/dbraw/zinc/07/85/77/573078577.db2.gz JCUPBTPFJNVVJQ-MRVPVSSYSA-N 0 0 171.240 0.627 10 0 ACAERN CCC[C@H]1C(=O)NC(=O)c2[nH]cnc21 238270051 573078611 /nfs/dbraw/zinc/07/86/11/573078611.db2.gz YWSZHXNLPZOUQF-RXMQYKEDSA-N 0 0 193.206 0.563 10 0 ACAERN OCC1OCC2(CCC2)CO1 114443690 573078666 /nfs/dbraw/zinc/07/86/66/573078666.db2.gz VYNKDICWXATJDX-UHFFFAOYSA-N 0 0 158.197 0.522 10 0 ACAERN C[C@]12CCCO[C@H]1NC2=O 104619652 573078667 /nfs/dbraw/zinc/07/86/67/573078667.db2.gz QQBASONTROBYIH-RNFRBKRXSA-N 0 0 141.170 0.259 10 0 ACAERN C[C@H]1C[C@H]1CC(=O)NCCC(N)=O 308252052 573078672 /nfs/dbraw/zinc/07/86/72/573078672.db2.gz BUGXJESATBJMCZ-BQBZGAKWSA-N 0 0 184.239 0.024 10 0 ACAERN Cn1ncnc1Cn1cccc1C=O 85580357 573078675 /nfs/dbraw/zinc/07/86/75/573078675.db2.gz QTSROSOPZOEBJS-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN C[C@H]1C=NN2C=CC=C[C@H]2N1 104618428 573078679 /nfs/dbraw/zinc/07/86/79/573078679.db2.gz XYGXXEFXPMJWKV-YUMQZZPRSA-N 0 0 149.197 0.676 10 0 ACAERN CCN1[C@H](C)N[C@H]1C 104619312 573078704 /nfs/dbraw/zinc/07/87/04/573078704.db2.gz IEFQUVOFBQUQRK-PHDIDXHHSA-N 0 0 114.192 0.604 10 0 ACAERN COC(=O)O[C@H](C)N1CCOCC1 308250725 573078732 /nfs/dbraw/zinc/07/87/32/573078732.db2.gz FFLZDDUXWSIXNF-SSDOTTSWSA-N 0 0 189.211 0.448 10 0 ACAERN CC[C@H]1NC(C)=NO1 104617846 573078747 /nfs/dbraw/zinc/07/87/47/573078747.db2.gz PLTRKYRHGLCMBU-YFKPBYRVSA-N 0 0 114.148 0.676 10 0 ACAERN O=Cc1ccn(Cc2ncon2)c1 85580593 573078751 /nfs/dbraw/zinc/07/87/51/573078751.db2.gz IFWKCLLGIOBXKI-UHFFFAOYSA-N 0 0 177.163 0.732 10 0 ACAERN O=C1N[C@@H]2C[C@@H]2CO1 104618442 573078782 /nfs/dbraw/zinc/07/87/82/573078782.db2.gz XNBXWVKJMPLVAO-QWWZWVQMSA-N 0 0 113.116 0.115 10 0 ACAERN CCO[C@H]1C=C[C@@H](O)O1 238269283 573078802 /nfs/dbraw/zinc/07/88/02/573078802.db2.gz NWWRDMWURPFIPU-NTSWFWBYSA-N 0 0 130.143 0.254 10 0 ACAERN CC1O[C@H](C)N[C@@H](C)O1 104619845 573078811 /nfs/dbraw/zinc/07/88/11/573078811.db2.gz SFXSIOMBDISNEZ-RFZPGFLSSA-N 0 0 131.175 0.661 10 0 ACAERN CC[NH2+][C@H](C)C[P@@](=O)([O-])O 238269426 573078832 /nfs/dbraw/zinc/07/88/32/573078832.db2.gz JIURRTUGQMCCKO-RXMQYKEDSA-N 0 0 167.145 0.162 10 0 ACAERN CC(=O)OCCN1CCO[C@H](C)C1 308252014 573078875 /nfs/dbraw/zinc/07/88/75/573078875.db2.gz BTDMQQPLQSCBSV-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN CCO[C@@H]1[C@@H](C)C(=O)[C@@]1(C)O 238269443 573079550 /nfs/dbraw/zinc/07/95/50/573079550.db2.gz HDZQIWLGFKIZMU-UIISKDMLSA-N 0 0 158.197 0.361 10 0 ACAERN COCC(=O)Nc1c(N)cccc1F 88134284 573078912 /nfs/dbraw/zinc/07/89/12/573078912.db2.gz WOPVEOWHULHFFK-UHFFFAOYSA-N 0 0 198.197 0.993 10 0 ACAERN O=CN[C@@H]1CCCCO1 104619409 573078914 /nfs/dbraw/zinc/07/89/14/573078914.db2.gz CHXGAGGKOOHVRZ-LURJTMIESA-N 0 0 129.159 0.259 10 0 ACAERN CC[N@@H+]1CC[C@H]2C[C@@]2(C(=O)[O-])C1 238270840 573078918 /nfs/dbraw/zinc/07/89/18/573078918.db2.gz BAXORNCGNRZQRP-IONNQARKSA-N 0 0 169.224 0.803 10 0 ACAERN CCC1(CO)OCCCO1 114444193 573078955 /nfs/dbraw/zinc/07/89/55/573078955.db2.gz IQIHTIUTLUNZFF-UHFFFAOYSA-N 0 0 146.186 0.522 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])Cc1cccc(F)n1 238618089 573079253 /nfs/dbraw/zinc/07/92/53/573079253.db2.gz SIDVTCNIXCTXQA-LURJTMIESA-N 0 0 198.197 0.565 10 0 ACAERN C[C@H](O)Cn1ccc(C=O)c1 85581205 573078983 /nfs/dbraw/zinc/07/89/83/573078983.db2.gz CVKNVHFVKIKNRC-ZETCQYMHSA-N 0 0 153.181 0.681 10 0 ACAERN CSC[C@@H](C)C(=O)c1cn(C)nn1 308251596 573079485 /nfs/dbraw/zinc/07/94/85/573079485.db2.gz FUWRUIPVWCSPEE-ZCFIWIBFSA-N 0 0 199.279 0.997 10 0 ACAERN CONCCCOC[C@H]1CCCO1 308490587 573078999 /nfs/dbraw/zinc/07/89/99/573078999.db2.gz RAFICRHIJLJXOJ-SECBINFHSA-N 0 0 189.255 0.723 10 0 ACAERN Cc1ccc(C(=O)C2(CO)COC2)o1 259035379 573079001 /nfs/dbraw/zinc/07/90/01/573079001.db2.gz CBOCTSKAUOVHPS-UHFFFAOYSA-N 0 0 196.202 0.780 10 0 ACAERN CNC(=O)N(C)F 104616447 573079055 /nfs/dbraw/zinc/07/90/55/573079055.db2.gz MJVSOBKVENJNHA-UHFFFAOYSA-N 0 0 106.100 0.142 10 0 ACAERN CCN(CC(F)F)C(=O)C1COC1 308491483 573079056 /nfs/dbraw/zinc/07/90/56/573079056.db2.gz RLEXRISWZWGACC-UHFFFAOYSA-N 0 0 193.193 0.746 10 0 ACAERN CCCCOC(=O)NCO 104619517 573079087 /nfs/dbraw/zinc/07/90/87/573079087.db2.gz AKABDMPTTNJDLL-UHFFFAOYSA-N 0 0 147.174 0.463 10 0 ACAERN COC(=O)C1C[C@H]2COC[C@@H]2C1 143940438 573079091 /nfs/dbraw/zinc/07/90/91/573079091.db2.gz JUUYMVRNJPFRCU-YUMQZZPRSA-N 0 0 170.208 0.832 10 0 ACAERN CC(C)=CCNC=O 104618776 573079095 /nfs/dbraw/zinc/07/90/95/573079095.db2.gz FOPAKCFWVFGOMA-UHFFFAOYSA-N 0 0 113.160 0.699 10 0 ACAERN CNC(=O)C(C)(C)Cl 104618703 573079100 /nfs/dbraw/zinc/07/91/00/573079100.db2.gz ZEAQQNVJAPJNQJ-UHFFFAOYSA-N 0 0 135.594 0.750 10 0 ACAERN Cc1ccc([C@@H]2CNC(=O)C2)nc1 88136620 573079112 /nfs/dbraw/zinc/07/91/12/573079112.db2.gz YSZAVFDFSNIGJN-QMMMGPOBSA-N 0 0 176.219 0.994 10 0 ACAERN OC1COC2(CCC2)OC1 114440917 573079335 /nfs/dbraw/zinc/07/93/35/573079335.db2.gz RWRUYDWOKIKMLD-UHFFFAOYSA-N 0 0 144.170 0.274 10 0 ACAERN CC1=CNC(=O)[C@H](C)O1 104616751 573079131 /nfs/dbraw/zinc/07/91/31/573079131.db2.gz DYYBBQUEHMOEFA-YFKPBYRVSA-N 0 0 127.143 0.383 10 0 ACAERN Nc1noc(-c2ccc(N)s2)n1 114456832 573079134 /nfs/dbraw/zinc/07/91/34/573079134.db2.gz QSICAIUOLGITRB-UHFFFAOYSA-N 0 0 182.208 0.963 10 0 ACAERN CON(CCO)C(=O)[C@H]1CC1(C)C 308491108 573079337 /nfs/dbraw/zinc/07/93/37/573079337.db2.gz RFXKOPXEMMMVNR-SSDOTTSWSA-N 0 0 187.239 0.415 10 0 ACAERN Cc1noc(N[C@H](C)[C@H](C)CO)n1 235457756 573079160 /nfs/dbraw/zinc/07/91/60/573079160.db2.gz JZBRWNHLOOMXRX-PHDIDXHHSA-N 0 0 185.227 0.807 10 0 ACAERN CC[C@H](OC)OCCCO 238271140 573079186 /nfs/dbraw/zinc/07/91/86/573079186.db2.gz UDQCUFDEOGRJGX-SSDOTTSWSA-N 0 0 148.202 0.768 10 0 ACAERN C[C@@H](O)Cn1ccc(C=O)c1 85581207 573079216 /nfs/dbraw/zinc/07/92/16/573079216.db2.gz CVKNVHFVKIKNRC-SSDOTTSWSA-N 0 0 153.181 0.681 10 0 ACAERN CCN(C)C(=O)Cn1cccc1C[NH3+] 85581372 573079222 /nfs/dbraw/zinc/07/92/22/573079222.db2.gz RISYRGMJPRIFSA-UHFFFAOYSA-N 0 0 195.266 0.425 10 0 ACAERN c1c[nH]c(-c2cc[nH]n2)n1 104617890 573079236 /nfs/dbraw/zinc/07/92/36/573079236.db2.gz MDRQCJYXVREJPW-UHFFFAOYSA-N 0 0 134.142 0.800 10 0 ACAERN CC1=CNC([S-])=[NH+]C1 104616308 573079259 /nfs/dbraw/zinc/07/92/59/573079259.db2.gz LDEHHYPPDFPZOZ-UHFFFAOYSA-N 0 0 128.200 0.368 10 0 ACAERN NC(=O)C(=O)c1cccc(F)c1 78284080 573079270 /nfs/dbraw/zinc/07/92/70/573079270.db2.gz HEYKRVPUERWEQC-UHFFFAOYSA-N 0 0 167.139 0.494 10 0 ACAERN O=Cc1ccn(CCO)c1 85580890 573079285 /nfs/dbraw/zinc/07/92/85/573079285.db2.gz DNJXMTMAOCGUBI-UHFFFAOYSA-N 0 0 139.154 0.293 10 0 ACAERN CC[N@@H+]1CC(C)(C)[C@@H]1C(=O)[O-] 238270421 573079309 /nfs/dbraw/zinc/07/93/09/573079309.db2.gz JNXBWGDEZUZXLA-LURJTMIESA-N 0 0 157.213 0.801 10 0 ACAERN Cc1nnc(Cn2cccc2C[NH3+])o1 85581422 573079357 /nfs/dbraw/zinc/07/93/57/573079357.db2.gz BCMFVXBSJUVMNY-UHFFFAOYSA-N 0 0 192.222 0.687 10 0 ACAERN C[C@H]1C[C@]1(C)CNN1CCOCC1 714625803 573079380 /nfs/dbraw/zinc/07/93/80/573079380.db2.gz VDMVUNOKMCXUMC-VHSXEESVSA-N 0 0 184.283 0.869 10 0 ACAERN C=C(OC)C(=O)NCCC 104619758 573079390 /nfs/dbraw/zinc/07/93/90/573079390.db2.gz DBJAKNWPQLDRMQ-UHFFFAOYSA-N 0 0 143.186 0.673 10 0 ACAERN Nc1cccc(F)c1-n1cnnn1 88134664 573079391 /nfs/dbraw/zinc/07/93/91/573079391.db2.gz LNAKNXDJPDBUAN-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN C[C@H](O)Cn1cccc1C[NH3+] 85581641 573079407 /nfs/dbraw/zinc/07/94/07/573079407.db2.gz KDTPHYFDTROYAA-ZETCQYMHSA-N 0 0 154.213 0.328 10 0 ACAERN CNc1cc(C)oc(=O)c1 104619712 573079446 /nfs/dbraw/zinc/07/94/46/573079446.db2.gz QBAQTLIREGQTNM-UHFFFAOYSA-N 0 0 139.154 0.990 10 0 ACAERN CCCC(NC)=S=O 104617500 573079473 /nfs/dbraw/zinc/07/94/73/573079473.db2.gz UYQVGRQTUJVXQK-UHFFFAOYSA-N 0 0 133.216 0.349 10 0 ACAERN CC[C@H](OC)C(=O)C(C)(C)O 238270993 573079521 /nfs/dbraw/zinc/07/95/21/573079521.db2.gz QOLREZOKJUBHKF-LURJTMIESA-N 0 0 160.213 0.751 10 0 ACAERN C[C@@H]1NC(=O)SC1=N 104619114 573079587 /nfs/dbraw/zinc/07/95/87/573079587.db2.gz ZGJZOMPNQSRPLR-REOHCLBHSA-N 0 0 130.172 0.809 10 0 ACAERN CCSC1=NC=CS1(=O)=O 257940146 573079596 /nfs/dbraw/zinc/07/95/96/573079596.db2.gz VJISXTZCZBEZDV-UHFFFAOYSA-N 0 0 177.250 0.995 10 0 ACAERN CCCc1c(CC)c(=O)[nH]c(=O)n1C 238269623 573079600 /nfs/dbraw/zinc/07/96/00/573079600.db2.gz XQBRCGDVBWMUGF-UHFFFAOYSA-N 0 0 196.250 0.589 10 0 ACAERN Cc1ccc([C@H]2CNC(=O)C2)nc1 88136619 573079605 /nfs/dbraw/zinc/07/96/05/573079605.db2.gz YSZAVFDFSNIGJN-MRVPVSSYSA-N 0 0 176.219 0.994 10 0 ACAERN CCNc1ncc2cnc(N)nc2n1 238269495 573079607 /nfs/dbraw/zinc/07/96/07/573079607.db2.gz WOJXLXVXEYZLIC-UHFFFAOYSA-N 0 0 190.210 0.434 10 0 ACAERN OCC1COC(CF)(CF)OC1 114442246 573079613 /nfs/dbraw/zinc/07/96/13/573079613.db2.gz WSCUZYMIQUPGHN-UHFFFAOYSA-N 0 0 182.166 0.277 10 0 ACAERN C[C@@]12CCCNC(=O)[C@@H]1O2 104617424 573079670 /nfs/dbraw/zinc/07/96/70/573079670.db2.gz IIONOALJFROKOP-CAHLUQPWSA-N 0 0 141.170 0.054 10 0 ACAERN Cc1nnnn1-c1c(N)cccc1F 88134670 573079679 /nfs/dbraw/zinc/07/96/79/573079679.db2.gz SPCSYARZVMJLCY-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN CCOC(=O)[C@H]1NC(=O)NC1(C)C 238270196 573079701 /nfs/dbraw/zinc/07/97/01/573079701.db2.gz FGQQFYUFRCWIMS-RXMQYKEDSA-N 0 0 186.211 0.010 10 0 ACAERN C[C@H]1NC(=O)[C@@H]2C=C[C@H]12 104617471 573079704 /nfs/dbraw/zinc/07/97/04/573079704.db2.gz CQJLBDKBLCSZOV-HSUXUTPPSA-N 0 0 123.155 0.307 10 0 ACAERN CCn1cnnc1[S@](=O)CC1CC1 308251162 573079722 /nfs/dbraw/zinc/07/97/22/573079722.db2.gz FLEVZLPMDFFGOZ-CYBMUJFWSA-N 0 0 199.279 0.816 10 0 ACAERN C[C@]12CCCNC(=O)[C@H]1O2 104617432 573079758 /nfs/dbraw/zinc/07/97/58/573079758.db2.gz IIONOALJFROKOP-VDTYLAMSSA-N 0 0 141.170 0.054 10 0 ACAERN CC[C@@]1(C)C[C@@H](O)OC1=O 238269951 573079764 /nfs/dbraw/zinc/07/97/64/573079764.db2.gz UYZWSWDAHIAQNJ-FSPLSTOPSA-N 0 0 144.170 0.668 10 0 ACAERN C[C@H](O)Cn1cccc1C=O 85580549 573079998 /nfs/dbraw/zinc/07/99/98/573079998.db2.gz HQNYIDZDTXOZSJ-ZETCQYMHSA-N 0 0 153.181 0.681 10 0 ACAERN CCC1(CO)OCCO1 114441078 573079806 /nfs/dbraw/zinc/07/98/06/573079806.db2.gz DMSQUENSYBWKSL-UHFFFAOYSA-N 0 0 132.159 0.132 10 0 ACAERN CC[C@@H]1CN[C@@H](C)C(=O)N1C 238270936 573079814 /nfs/dbraw/zinc/07/98/14/573079814.db2.gz VHDGZVWSNXCHKE-NKWVEPMBSA-N 0 0 156.229 0.215 10 0 ACAERN C[C@@]12CCCNC(=O)[C@H]1O2 104617430 573079816 /nfs/dbraw/zinc/07/98/16/573079816.db2.gz IIONOALJFROKOP-IYSWYEEDSA-N 0 0 141.170 0.054 10 0 ACAERN C[C@@H](O)C(=O)OC[C@@]1(C)CCCO1 308251798 573079854 /nfs/dbraw/zinc/07/98/54/573079854.db2.gz HUSOBPHSCANGQX-VXNVDRBHSA-N 0 0 188.223 0.480 10 0 ACAERN [NH3+]Cc1cccn1Cc1ncon1 85581864 573079863 /nfs/dbraw/zinc/07/98/63/573079863.db2.gz GWPZQSLXGGEMHF-UHFFFAOYSA-N 0 0 178.195 0.378 10 0 ACAERN CC(=O)N[C@@H](C)N(C)C 104618734 573079891 /nfs/dbraw/zinc/07/98/91/573079891.db2.gz WGRDITNYSHGAOP-RXMQYKEDSA-N 0 0 130.191 0.030 10 0 ACAERN C[C@@H](O)Cn1cccc1C=O 85580551 573079892 /nfs/dbraw/zinc/07/98/92/573079892.db2.gz HQNYIDZDTXOZSJ-SSDOTTSWSA-N 0 0 153.181 0.681 10 0 ACAERN Cc1nnn(-c2ccc(O)cc2)n1 114452019 573079916 /nfs/dbraw/zinc/07/99/16/573079916.db2.gz IINORHGEZYKQLX-UHFFFAOYSA-N 0 0 176.179 0.676 10 0 ACAERN CC[C@]1(C)CNC(=S)N1 104618466 573079925 /nfs/dbraw/zinc/07/99/25/573079925.db2.gz RYSRKVPUVLAJEV-ZCFIWIBFSA-N 0 0 144.243 0.633 10 0 ACAERN CCN(C)C(=O)Cn1cccc1C=O 85580272 573079928 /nfs/dbraw/zinc/07/99/28/573079928.db2.gz IVUFYOUJOPDMHK-UHFFFAOYSA-N 0 0 194.234 0.779 10 0 ACAERN CCONC(=O)c1c(C)n[nH]c1C 82506033 573079936 /nfs/dbraw/zinc/07/99/36/573079936.db2.gz JRWDKUKTDATVEH-UHFFFAOYSA-N 0 0 183.211 0.708 10 0 ACAERN Cc1ccc([C@H]2CC(=O)N2)nc1 88136510 573079944 /nfs/dbraw/zinc/07/99/44/573079944.db2.gz MIXQCRJDTLINOQ-MRVPVSSYSA-N 0 0 162.192 0.951 10 0 ACAERN CC[C@@H](CO)Nc1nccnc1OC 308490753 573079958 /nfs/dbraw/zinc/07/99/58/573079958.db2.gz BMJGBFORNHCGEK-ZETCQYMHSA-N 0 0 197.238 0.668 10 0 ACAERN CCONC[C@@H](O)CC 82491764 573079968 /nfs/dbraw/zinc/07/99/68/573079968.db2.gz RBEPXHMJSVVTBA-LURJTMIESA-N 0 0 133.191 0.298 10 0 ACAERN COCn1ccc(C=O)c1 85580798 573080155 /nfs/dbraw/zinc/08/01/55/573080155.db2.gz NONZDIHYBTYTEG-UHFFFAOYSA-N 0 0 139.154 0.905 10 0 ACAERN CCOC(=O)[C@H]1NC=CS1 238270702 573080139 /nfs/dbraw/zinc/08/01/39/573080139.db2.gz LWRGKNMDPKWEDZ-YFKPBYRVSA-N 0 0 159.210 0.683 10 0 ACAERN Cc1cn(C)c(N2CCOCC2)n1 257940140 573080196 /nfs/dbraw/zinc/08/01/96/573080196.db2.gz VIZWKYJDCUVPRN-UHFFFAOYSA-N 0 0 181.239 0.565 10 0 ACAERN O=C1NCC[C@H]2CCCN12 104617873 573080227 /nfs/dbraw/zinc/08/02/27/573080227.db2.gz FYPGLGULKXSBIE-ZCFIWIBFSA-N 0 0 140.186 0.564 10 0 ACAERN C[C@@H]1N=CNc2nn[nH]c21 104618555 573080254 /nfs/dbraw/zinc/08/02/54/573080254.db2.gz GLCLGWGQKXORIQ-VKHMYHEASA-N 0 0 137.146 0.129 10 0 ACAERN Cc1ccc([C@@H]2NC(=O)NC2=O)nc1 88135656 573080261 /nfs/dbraw/zinc/08/02/61/573080261.db2.gz ICLJBMDVVDTLEU-ZETCQYMHSA-N 0 0 191.190 0.271 10 0 ACAERN CO[C@H](C)COC(=O)[C@@H]1CCCO1 308251896 573080290 /nfs/dbraw/zinc/08/02/90/573080290.db2.gz GBHYVXZXLUUOKW-SFYZADRCSA-N 0 0 188.223 0.744 10 0 ACAERN O=C1N[C@@H]2C[C@H]1[C@@H](F)[C@H]2F 104619681 573080336 /nfs/dbraw/zinc/08/03/36/573080336.db2.gz WUNLIIZNDLBPMV-RSJOWCBRSA-N 0 0 147.124 0.181 10 0 ACAERN C[C@@H](O)Cn1cccc1C[NH3+] 85581643 573080385 /nfs/dbraw/zinc/08/03/85/573080385.db2.gz KDTPHYFDTROYAA-SSDOTTSWSA-N 0 0 154.213 0.328 10 0 ACAERN NC=C1CCNC1=O 104618324 573080737 /nfs/dbraw/zinc/08/07/37/573080737.db2.gz SLVSGHUPHXDTSY-UHFFFAOYSA-N 0 0 112.132 0.399 10 0 ACAERN CCN[C@@H](COC)c1ncnn1CC 308491204 573080430 /nfs/dbraw/zinc/08/04/30/573080430.db2.gz QVAVQVAIEDLBJI-QMMMGPOBSA-N 0 0 198.270 0.595 10 0 ACAERN [NH3+]CCCC[C@H](CCO)C(=O)[O-] 128624243 573080432 /nfs/dbraw/zinc/08/04/32/573080432.db2.gz SNCAHVGSOJFSRY-SSDOTTSWSA-N 0 0 175.228 0.199 10 0 ACAERN C[C@@H]1C=NN2C=CC=C[C@H]2N1 104618426 573080438 /nfs/dbraw/zinc/08/04/38/573080438.db2.gz XYGXXEFXPMJWKV-SFYZADRCSA-N 0 0 149.197 0.676 10 0 ACAERN CCONCC(C)(C)O 82491771 573080446 /nfs/dbraw/zinc/08/04/46/573080446.db2.gz JHGQTMVEPWDALS-UHFFFAOYSA-N 0 0 133.191 0.298 10 0 ACAERN C[C@H](O)CO[C@@H](C)[C@@H](C)O 114483960 573080459 /nfs/dbraw/zinc/08/04/59/573080459.db2.gz JZOCZDMVGKPUNA-XVMARJQXSA-N 0 0 148.202 0.153 10 0 ACAERN CCN1CC(=O)[C@H](C)C1=O 238270189 573080461 /nfs/dbraw/zinc/08/04/61/573080461.db2.gz VUVYSNSVQZKPAQ-YFKPBYRVSA-N 0 0 141.170 0.054 10 0 ACAERN CCN1[C@@H](C)N[C@H]1C 104619301 573080469 /nfs/dbraw/zinc/08/04/69/573080469.db2.gz IEFQUVOFBQUQRK-OLQVQODUSA-N 0 0 114.192 0.604 10 0 ACAERN CONC(=O)c1c(C)n[nH]c1C 82506035 573080489 /nfs/dbraw/zinc/08/04/89/573080489.db2.gz RPMIAEGZLDSBRN-UHFFFAOYSA-N 0 0 169.184 0.318 10 0 ACAERN CC[C@@]1(C)NC(=O)N(C)C(=O)N1C 238271143 573080495 /nfs/dbraw/zinc/08/04/95/573080495.db2.gz DAMJXJXZIFQEPT-QMMMGPOBSA-N 0 0 185.227 0.819 10 0 ACAERN CCN1CC(C)(C)C(=O)[C@@H]1OC 238270264 573080504 /nfs/dbraw/zinc/08/05/04/573080504.db2.gz VKVZVSNCUTXAPX-QMMMGPOBSA-N 0 0 171.240 0.890 10 0 ACAERN CC[C@@H]1NC(C)=NO1 104617844 573080524 /nfs/dbraw/zinc/08/05/24/573080524.db2.gz PLTRKYRHGLCMBU-RXMQYKEDSA-N 0 0 114.148 0.676 10 0 ACAERN COCCn1ccc(C=O)c1 85580746 573080564 /nfs/dbraw/zinc/08/05/64/573080564.db2.gz PQAOVPGITRZIJT-UHFFFAOYSA-N 0 0 153.181 0.947 10 0 ACAERN OCC1OCC2(CC2)CO1 114443429 573080567 /nfs/dbraw/zinc/08/05/67/573080567.db2.gz BAZKAFMGZLOBMF-UHFFFAOYSA-N 0 0 144.170 0.132 10 0 ACAERN CCN1C(=S)N[C@H](C)C[C@@]1(C)O 238269177 573080687 /nfs/dbraw/zinc/08/06/87/573080687.db2.gz XPJHESARMPOGHI-HTRCEHHLSA-N 0 0 188.296 0.684 10 0 ACAERN CNC(=O)NC(F)(F)F 104616174 573080689 /nfs/dbraw/zinc/08/06/89/573080689.db2.gz ZTIKQZVOPDMAHR-UHFFFAOYSA-N 0 0 142.080 0.435 10 0 ACAERN CO[C@@H](C)COC(=O)[C@H]1CCCO1 308251895 573080715 /nfs/dbraw/zinc/08/07/15/573080715.db2.gz GBHYVXZXLUUOKW-JGVFFNPUSA-N 0 0 188.223 0.744 10 0 ACAERN CC1(C)COC(CO)OC1 114441045 573080723 /nfs/dbraw/zinc/08/07/23/573080723.db2.gz PTMSWUPHDRNEMA-UHFFFAOYSA-N 0 0 146.186 0.378 10 0 ACAERN CC[C@@H](C)O[N-]C(=O)C[NH+]1CCC1 308251673 573081092 /nfs/dbraw/zinc/08/10/92/573081092.db2.gz BLDNWAMRAVRLMC-MRVPVSSYSA-N 0 0 186.255 0.538 10 0 ACAERN C[C@H]1N=CNc2nn[nH]c21 104618550 573080762 /nfs/dbraw/zinc/08/07/62/573080762.db2.gz GLCLGWGQKXORIQ-GSVOUGTGSA-N 0 0 137.146 0.129 10 0 ACAERN [NH3+]CCCSCCC(=O)[O-] 82505111 573080763 /nfs/dbraw/zinc/08/07/63/573080763.db2.gz CYVCWLWYKRJZII-UHFFFAOYSA-N 0 0 163.242 0.543 10 0 ACAERN OCCO[C@H]1C=CC=CO1 114446198 573080781 /nfs/dbraw/zinc/08/07/81/573080781.db2.gz DVPXWBSJPHWCOL-ZETCQYMHSA-N 0 0 142.154 0.422 10 0 ACAERN CC[C@H]1CNC1=O 104617564 573080791 /nfs/dbraw/zinc/08/07/91/573080791.db2.gz QKYJNCKFUWTGFK-BYPYZUCNSA-N 0 0 99.133 0.142 10 0 ACAERN CCN1CC(=O)C1(C)C 238269847 573080877 /nfs/dbraw/zinc/08/08/77/573080877.db2.gz AXVZSCWJOLPFCA-UHFFFAOYSA-N 0 0 127.187 0.670 10 0 ACAERN OCC[C@H]1CCNC1=S 104618608 573080935 /nfs/dbraw/zinc/08/09/35/573080935.db2.gz ACTIYIMOPITZDT-RXMQYKEDSA-N 0 0 145.227 0.306 10 0 ACAERN NC(=O)NC(=O)[C@H]1Cc2ccccc21 85577996 573081090 /nfs/dbraw/zinc/08/10/90/573081090.db2.gz KQAXVNXWLWMEAS-QMMMGPOBSA-N 0 0 190.202 0.521 10 0 ACAERN CCc1cc(NC=O)no1 104616998 573080951 /nfs/dbraw/zinc/08/09/51/573080951.db2.gz DJYSUTZKSBIFLG-UHFFFAOYSA-N 0 0 140.142 0.805 10 0 ACAERN COC(=O)[C@H]1NC(=O)CC12CCCC2 215521552 573080952 /nfs/dbraw/zinc/08/09/52/573080952.db2.gz WMDIEWTYAXBWCY-MRVPVSSYSA-N 0 0 197.234 0.608 10 0 ACAERN CNC1=NOC(C)(C)C1 104616342 573080958 /nfs/dbraw/zinc/08/09/58/573080958.db2.gz DHEVDUDPPXJGMM-UHFFFAOYSA-N 0 0 128.175 0.718 10 0 ACAERN CC[C@@H](C(=O)OC)C(=O)N(C)OC 308251978 573081004 /nfs/dbraw/zinc/08/10/04/573081004.db2.gz BQWMCHXRYGZNDU-ZCFIWIBFSA-N 0 0 189.211 0.205 10 0 ACAERN CC[C@H](C)O[N-]C(=O)C[NH+]1CCC1 308251674 573081022 /nfs/dbraw/zinc/08/10/22/573081022.db2.gz BLDNWAMRAVRLMC-QMMMGPOBSA-N 0 0 186.255 0.538 10 0 ACAERN CCN=C1CC[S@@](=O)C1 104618130 573081079 /nfs/dbraw/zinc/08/10/79/573081079.db2.gz RXJHLXLAXMOPOB-VIFPVBQESA-N 0 0 145.227 0.590 10 0 ACAERN C[C@H]1C=NN2C=CC=C[C@@H]2N1 104618420 573081059 /nfs/dbraw/zinc/08/10/59/573081059.db2.gz XYGXXEFXPMJWKV-JGVFFNPUSA-N 0 0 149.197 0.676 10 0 ACAERN Nc1cccc(F)c1-n1cnnc1 88134806 573081062 /nfs/dbraw/zinc/08/10/62/573081062.db2.gz XSBURPCFKOBVLK-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN CC[C@H]1NC(=O)N[C@@H]1CC 104616793 573081063 /nfs/dbraw/zinc/08/10/63/573081063.db2.gz CCKCZQFQXRAMJB-PHDIDXHHSA-N 0 0 142.202 0.856 10 0 ACAERN S=C1NCNC(=S)N1 104617839 573081071 /nfs/dbraw/zinc/08/10/71/573081071.db2.gz QIAQXEZYRXUEKI-UHFFFAOYSA-N 0 0 147.228 0.119 10 0 ACAERN NNC[C@@H]1Cc2ccccc21 85573700 573081478 /nfs/dbraw/zinc/08/14/78/573081478.db2.gz CLGOZBWXBYDHRE-QMMMGPOBSA-N 0 0 148.209 0.790 10 0 ACAERN [NH3+]CCCC[C@H](C(=O)[O-])n1cncn1 308491683 573081780 /nfs/dbraw/zinc/08/17/80/573081780.db2.gz RHKLNUAJBLSOJM-SSDOTTSWSA-N 0 0 198.226 0.033 10 0 ACAERN Cc1nonc1Cn1cccc1C[NH3+] 85581390 573081455 /nfs/dbraw/zinc/08/14/55/573081455.db2.gz BZJMKKHAHZFWKQ-UHFFFAOYSA-N 0 0 192.222 0.687 10 0 ACAERN N[C@@H](CO)c1nc(CC2CCC2)no1 308491627 573081470 /nfs/dbraw/zinc/08/14/70/573081470.db2.gz RCDZALGOMSJMBJ-ZETCQYMHSA-N 0 0 197.238 0.404 10 0 ACAERN CC1(CO)OCCCO1 114444018 573081486 /nfs/dbraw/zinc/08/14/86/573081486.db2.gz VSLOVZCJTHSPOQ-UHFFFAOYSA-N 0 0 132.159 0.132 10 0 ACAERN CO[C@H](C)COC(=O)[C@H]1CCCO1 308251894 573081488 /nfs/dbraw/zinc/08/14/88/573081488.db2.gz GBHYVXZXLUUOKW-HTQZYQBOSA-N 0 0 188.223 0.744 10 0 ACAERN O=Cc1cccn1Cc1ncon1 85580256 573081526 /nfs/dbraw/zinc/08/15/26/573081526.db2.gz SWQHPVYLJFJUIP-UHFFFAOYSA-N 0 0 177.163 0.732 10 0 ACAERN Nc1cc(F)cc(F)c1-n1cnnn1 88134654 573081533 /nfs/dbraw/zinc/08/15/33/573081533.db2.gz DDMVZNODZJXRNL-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN CC[C@H](O)C(=O)OCc1ccno1 308250987 573081541 /nfs/dbraw/zinc/08/15/41/573081541.db2.gz AZMIFMIBXBPPPF-ZETCQYMHSA-N 0 0 185.179 0.489 10 0 ACAERN CN(CCCCO)C(=O)C(C)(F)F 308490601 573081554 /nfs/dbraw/zinc/08/15/54/573081554.db2.gz RBDMICAPOIQNLP-UHFFFAOYSA-N 0 0 195.209 0.873 10 0 ACAERN Cn1ncnc1Cn1ccc(C=O)c1 85580771 573081579 /nfs/dbraw/zinc/08/15/79/573081579.db2.gz NPUBUVMXXRYDCN-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN OCC1(CF)OCCCO1 114440901 573081587 /nfs/dbraw/zinc/08/15/87/573081587.db2.gz YZTKAAJQROYDAH-UHFFFAOYSA-N 0 0 150.149 0.081 10 0 ACAERN Cc1ccc(CNC2COC2)nc1 88135568 573081628 /nfs/dbraw/zinc/08/16/28/573081628.db2.gz XBXOUSLUASISSE-UHFFFAOYSA-N 0 0 178.235 0.878 10 0 ACAERN CCOC(=O)C1=C(O)[C@H](O)C[C@@H]1C 238272210 573081679 /nfs/dbraw/zinc/08/16/79/573081679.db2.gz CZWSZTPOEDVACV-XVMARJQXSA-N 0 0 186.207 0.136 10 0 ACAERN C[C@H](OC(=O)[C@@H](C)O)[C@H]1CCCO1 308252505 573082790 /nfs/dbraw/zinc/08/27/90/573082790.db2.gz ILPHFNVSNYNYNU-GJMOJQLCSA-N 0 0 188.223 0.478 10 0 ACAERN NC(=O)Nc1c(N)cccc1F 88134468 573081745 /nfs/dbraw/zinc/08/17/45/573081745.db2.gz BYVHVCPANADUMJ-UHFFFAOYSA-N 0 0 169.159 0.899 10 0 ACAERN C[C@H](OC(=O)CO)[C@]1(C)CCCO1 308253123 573082796 /nfs/dbraw/zinc/08/27/96/573082796.db2.gz ITVWHEAGTQZAGA-CBAPKCEASA-N 0 0 188.223 0.480 10 0 ACAERN CC[C@H](C)C[C@@H](NN)c1cnn(C)n1 308490791 573081845 /nfs/dbraw/zinc/08/18/45/573081845.db2.gz QPNDCDSRGGZITA-JGVFFNPUSA-N 0 0 197.286 0.756 10 0 ACAERN OCC12COC(C3CC3)(OC1)OC2 114445163 573082801 /nfs/dbraw/zinc/08/28/01/573082801.db2.gz GDORXRSVVFCJIT-UHFFFAOYSA-N 0 0 186.207 0.106 10 0 ACAERN CC(=O)CN(C)C(=O)c1ccon1 308491141 573081873 /nfs/dbraw/zinc/08/18/73/573081873.db2.gz RGPLJHJCXGMSKG-UHFFFAOYSA-N 0 0 182.179 0.336 10 0 ACAERN CCCc1cc(=O)[nH]c(=O)n1C 238272844 573081909 /nfs/dbraw/zinc/08/19/09/573081909.db2.gz ZYLSVWDDBGTFMH-UHFFFAOYSA-N 0 0 168.196 0.026 10 0 ACAERN CC(C)C[C@@H]1CNC1=O 104622152 573081969 /nfs/dbraw/zinc/08/19/69/573081969.db2.gz OQGBQLWWXLAYRC-ZCFIWIBFSA-N 0 0 127.187 0.779 10 0 ACAERN O=Cc1ccn(CCCO)c1 85580829 573081979 /nfs/dbraw/zinc/08/19/79/573081979.db2.gz NKPKYOCXMGHZBH-UHFFFAOYSA-N 0 0 153.181 0.683 10 0 ACAERN CCC[C@@]1(C)CNC1=O 104621065 573081996 /nfs/dbraw/zinc/08/19/96/573081996.db2.gz YZVXIINJPREDDQ-ZETCQYMHSA-N 0 0 127.187 0.923 10 0 ACAERN O=C1CC[C@@H](NCC(F)F)CN1 82515632 573082007 /nfs/dbraw/zinc/08/20/07/573082007.db2.gz QCGNZUIUZKSEJT-RXMQYKEDSA-N 0 0 178.182 0.120 10 0 ACAERN NNC[C@H]1Cc2ccccc21 85573699 573082010 /nfs/dbraw/zinc/08/20/10/573082010.db2.gz CLGOZBWXBYDHRE-MRVPVSSYSA-N 0 0 148.209 0.790 10 0 ACAERN S=C1CCNC(=S)N1 104620034 573082012 /nfs/dbraw/zinc/08/20/12/573082012.db2.gz LNHFVNLMAUJVAF-UHFFFAOYSA-N 0 0 146.240 0.182 10 0 ACAERN COC(=O)c1c(N)[nH]c(=O)n1C(C)C 259323618 573082058 /nfs/dbraw/zinc/08/20/58/573082058.db2.gz KGPHNMXRFKQEKX-UHFFFAOYSA-N 0 0 199.210 0.126 10 0 ACAERN N#C[N-]C(=O)Cc1ccccc1C[NH3+] 88138368 573082064 /nfs/dbraw/zinc/08/20/64/573082064.db2.gz JIBLTVIHWZGQIT-UHFFFAOYSA-N 0 0 189.218 0.285 10 0 ACAERN CCC[C@@H]1NC(=O)C[C@H]1O 104622516 573082809 /nfs/dbraw/zinc/08/28/09/573082809.db2.gz BLLGGLIPSNDBKC-NTSWFWBYSA-N 0 0 143.186 0.036 10 0 ACAERN CC[C@@H]1CN[C@H](C)C(=O)N1C 238271532 573082093 /nfs/dbraw/zinc/08/20/93/573082093.db2.gz VHDGZVWSNXCHKE-RNFRBKRXSA-N 0 0 156.229 0.215 10 0 ACAERN CC[C@H](O)C(=O)NC(C)C 104620344 573082132 /nfs/dbraw/zinc/08/21/32/573082132.db2.gz NPZYXYPTGUIJTG-LURJTMIESA-N 0 0 145.202 0.282 10 0 ACAERN CC[C@@H]1COC[C@@H]1[C@H](O)C(=O)OC 687982814 573082136 /nfs/dbraw/zinc/08/21/36/573082136.db2.gz AVUGKDQSTDHNFP-CSMHCCOUSA-N 0 0 188.223 0.193 10 0 ACAERN O=C1N[C@H]2C=CCC[C@@H]12 104620624 573082172 /nfs/dbraw/zinc/08/21/72/573082172.db2.gz ZICVDPIJTAJVJA-RITPCOANSA-N 0 0 123.155 0.451 10 0 ACAERN [NH3+]CCCC[C@@H](CCO)C(=O)[O-] 128624038 573082176 /nfs/dbraw/zinc/08/21/76/573082176.db2.gz SNCAHVGSOJFSRY-ZETCQYMHSA-N 0 0 175.228 0.199 10 0 ACAERN Cc1ccc([C@@H]2CC(=O)N2)nc1 88136509 573082225 /nfs/dbraw/zinc/08/22/25/573082225.db2.gz MIXQCRJDTLINOQ-QMMMGPOBSA-N 0 0 162.192 0.951 10 0 ACAERN CNC(=O)/C(C)=C/N(C)C 104620370 573082227 /nfs/dbraw/zinc/08/22/27/573082227.db2.gz BNUAGIIXRVRHQW-AATRIKPKSA-N 0 0 142.202 0.198 10 0 ACAERN Cc1cccc(N)c1OCCC(N)=O 128616648 573082231 /nfs/dbraw/zinc/08/22/31/573082231.db2.gz KMMUAMJSFWHZOT-UHFFFAOYSA-N 0 0 194.234 0.831 10 0 ACAERN CC[S@](=O)c1ccc(N)nn1 238271608 573082241 /nfs/dbraw/zinc/08/22/41/573082241.db2.gz XMJRZJMJOWULMS-NSHDSACASA-N 0 0 171.225 0.186 10 0 ACAERN Cc1cccc(S(=O)(=O)C(N)=O)c1 259323370 573082264 /nfs/dbraw/zinc/08/22/64/573082264.db2.gz WFJZTOGGDJYQHZ-UHFFFAOYSA-N 0 0 199.231 0.847 10 0 ACAERN CC[C@H](OCOC)C(C)=O 238272435 573082270 /nfs/dbraw/zinc/08/22/70/573082270.db2.gz OTYDPJBNFXUEKW-ZETCQYMHSA-N 0 0 146.186 0.975 10 0 ACAERN OCC1=CC=CC=C(CO)C1 141886195 573082312 /nfs/dbraw/zinc/08/23/12/573082312.db2.gz AQFCXUAPGOSWEY-UHFFFAOYSA-N 0 0 152.193 0.784 10 0 ACAERN CCOC(=O)[C@@H]1C(=O)NC[C@H](C)[C@@H]1C 238272457 573082360 /nfs/dbraw/zinc/08/23/60/573082360.db2.gz LJIQRTFITVCGQQ-FXQIFTODSA-N 0 0 199.250 0.568 10 0 ACAERN CCc1nc(C)c[nH]c1=O 104623520 573082393 /nfs/dbraw/zinc/08/23/93/573082393.db2.gz CQQIWERNPCUSAK-UHFFFAOYSA-N 0 0 138.170 0.641 10 0 ACAERN CC[C@@H](/C=C/CO)OC 238271818 573082395 /nfs/dbraw/zinc/08/23/95/573082395.db2.gz UUNHDYVZXAKBQL-KPJROHGDSA-N 0 0 130.187 0.960 10 0 ACAERN CNc1nc(F)nc(F)n1 104623644 573082414 /nfs/dbraw/zinc/08/24/14/573082414.db2.gz QJOLKDQSXWLQGW-UHFFFAOYSA-N 0 0 146.100 0.192 10 0 ACAERN CCO[C@H]1COC(=O)N1 104620109 573082432 /nfs/dbraw/zinc/08/24/32/573082432.db2.gz YXOHYCYUHLYRJN-BYPYZUCNSA-N 0 0 131.131 0.089 10 0 ACAERN C[C@H]([NH3+])CC[P@@](C)(=O)[O-] 114472931 573082436 /nfs/dbraw/zinc/08/24/36/573082436.db2.gz QBBWJGYUQCHNNM-YFKPBYRVSA-N 0 0 151.146 0.624 10 0 ACAERN COC(=O)CCn1ccc(C=O)c1 85580982 573082443 /nfs/dbraw/zinc/08/24/43/573082443.db2.gz PNVBCGZDDQKZDD-UHFFFAOYSA-N 0 0 181.191 0.864 10 0 ACAERN OC[C@H](O)CCc1cscn1 114482510 573082452 /nfs/dbraw/zinc/08/24/52/573082452.db2.gz INIHWMWCDKUAEC-SSDOTTSWSA-N 0 0 173.237 0.429 10 0 ACAERN CC[S@](=O)c1nnc(NC)s1 238271733 573082493 /nfs/dbraw/zinc/08/24/93/573082493.db2.gz MJFGTVBMHCJFPT-NSHDSACASA-N 0 0 191.281 0.707 10 0 ACAERN C[C@@H]1Nc2cncnc2N1 104621359 573082522 /nfs/dbraw/zinc/08/25/22/573082522.db2.gz IIWLXDPLBBKXMX-SCSAIBSYSA-N 0 0 136.158 0.660 10 0 ACAERN COc1ccc2[nH]c(=O)cnc2n1 114431199 573082542 /nfs/dbraw/zinc/08/25/42/573082542.db2.gz PPVGBXPCERVTHN-UHFFFAOYSA-N 0 0 177.163 0.327 10 0 ACAERN CC(=O)CNC(=O)[C@@H]1CC[C@H](C)O1 88141429 573083323 /nfs/dbraw/zinc/08/33/23/573083323.db2.gz YWSXXAGUUCWRGA-YUMQZZPRSA-N 0 0 185.223 0.259 10 0 ACAERN Cn1nnc([C@@H](N)C(C)(C)C)n1 114486492 573082583 /nfs/dbraw/zinc/08/25/83/573082583.db2.gz KQIAHBBYVRWPSO-RXMQYKEDSA-N 0 0 169.232 0.256 10 0 ACAERN O=C1CC[C@H](NCC(F)(F)F)CN1 82515637 573082601 /nfs/dbraw/zinc/08/26/01/573082601.db2.gz MKQDPUANMBJPOJ-YFKPBYRVSA-N 0 0 196.172 0.417 10 0 ACAERN Cc1[nH]cnc1N(C)C 104623393 573082610 /nfs/dbraw/zinc/08/26/10/573082610.db2.gz UWZAPSVEKYACNM-UHFFFAOYSA-N 0 0 125.175 0.784 10 0 ACAERN COC(=O)[C@H](C)CC(=O)NC(C)C 308497560 573082611 /nfs/dbraw/zinc/08/26/11/573082611.db2.gz UTSXYSXXBFKYFF-SSDOTTSWSA-N 0 0 187.239 0.710 10 0 ACAERN C[C@H](OC(=O)CO)c1cnn(C)c1 308253184 573082614 /nfs/dbraw/zinc/08/26/14/573082614.db2.gz IWZBRQRFMMTLLK-LURJTMIESA-N 0 0 184.195 0.017 10 0 ACAERN O=C1CCCC(=O)NCC1 104623991 573082619 /nfs/dbraw/zinc/08/26/19/573082619.db2.gz LEZZYCGUFZINHO-UHFFFAOYSA-N 0 0 141.170 0.246 10 0 ACAERN CC(C)(C)OC(=O)[C@H]1CCCNC1=O 143940510 573082630 /nfs/dbraw/zinc/08/26/30/573082630.db2.gz JDXHOOVUGZTNEH-ZETCQYMHSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@H]1C=C(C(=O)[O-])C[NH2+]C1 104620546 573082638 /nfs/dbraw/zinc/08/26/38/573082638.db2.gz VFZFFMXTKZOHOC-YFKPBYRVSA-N 0 0 141.170 0.237 10 0 ACAERN CC1=NC(=O)[C@@H](C)CN1 104623693 573082649 /nfs/dbraw/zinc/08/26/49/573082649.db2.gz DNYWEEOYWIQGRI-BYPYZUCNSA-N 0 0 126.159 0.171 10 0 ACAERN CCOCn1cccc1C[NH3+] 85581630 573082659 /nfs/dbraw/zinc/08/26/59/573082659.db2.gz FJPGBRLOOTVZPZ-UHFFFAOYSA-N 0 0 154.213 0.941 10 0 ACAERN Cc1noc(NC=O)c1C 104622884 573082689 /nfs/dbraw/zinc/08/26/89/573082689.db2.gz KNFMQWKTVYUWQZ-UHFFFAOYSA-N 0 0 140.142 0.860 10 0 ACAERN CCC[C@]1(C)CNC1=O 104621062 573082695 /nfs/dbraw/zinc/08/26/95/573082695.db2.gz YZVXIINJPREDDQ-SSDOTTSWSA-N 0 0 127.187 0.923 10 0 ACAERN C/C=C(/C[NH2+]C)C(=O)[O-] 104622245 573082718 /nfs/dbraw/zinc/08/27/18/573082718.db2.gz OKLLOCDNOVQDOW-HYXAFXHYSA-N 0 0 129.159 0.237 10 0 ACAERN C[C@H](O)COC(=O)[C@H]1CCC1(F)F 308252841 573082726 /nfs/dbraw/zinc/08/27/26/573082726.db2.gz ITPAMFUCUCEVHA-NTSWFWBYSA-N 0 0 194.177 0.956 10 0 ACAERN CC(=O)NCCC(=O)N(C)C1CC1 308497553 573082729 /nfs/dbraw/zinc/08/27/29/573082729.db2.gz UTIMIBMITJGHDG-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN CCO[C@@H]1COC(=O)N1 104620107 573082740 /nfs/dbraw/zinc/08/27/40/573082740.db2.gz YXOHYCYUHLYRJN-SCSAIBSYSA-N 0 0 131.131 0.089 10 0 ACAERN C[C@H]1CNC(=O)O[C@H]1C 104623206 573082764 /nfs/dbraw/zinc/08/27/64/573082764.db2.gz XOJOQDVYNOQZNL-WHFBIAKZSA-N 0 0 129.159 0.751 10 0 ACAERN CC[C@H](OC)[C@@]1(O)CCC(=O)N1 238271523 573082771 /nfs/dbraw/zinc/08/27/71/573082771.db2.gz VFCZZWDLWVJWNQ-XPUUQOCRSA-N 0 0 173.212 0.010 10 0 ACAERN CC[C@H](OC)[C@]1(C)NC(=O)NC1=O 238271744 573082849 /nfs/dbraw/zinc/08/28/49/573082849.db2.gz NKEDDWYQQXRSJK-XNCJUZBTSA-N 0 0 186.211 0.010 10 0 ACAERN [NH3+][C@H](/C=C/C(=O)[O-])c1cc[nH]c1 259323582 573082824 /nfs/dbraw/zinc/08/28/24/573082824.db2.gz IUXPDBKCEMICGR-QOHHWTFISA-N 0 0 166.180 0.655 10 0 ACAERN C[C@H]1CC[C@H](C(=O)NC2CC(O)C2)O1 88141947 573082913 /nfs/dbraw/zinc/08/29/13/573082913.db2.gz FPBACQCWLDLGFF-DFAZKQQPSA-N 0 0 199.250 0.193 10 0 ACAERN O[C@@H]1NC=Cc2nccnc21 104623635 573082918 /nfs/dbraw/zinc/08/29/18/573082918.db2.gz MWMMGBFFZUFBPP-ZETCQYMHSA-N 0 0 149.153 0.041 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@]1(C)O 238271412 573082923 /nfs/dbraw/zinc/08/29/23/573082923.db2.gz HAQDLGJYOJXPFV-RQJHMYQMSA-N 0 0 143.186 0.036 10 0 ACAERN CC[C@@H](O)C(=O)NC(C)C 104620347 573082957 /nfs/dbraw/zinc/08/29/57/573082957.db2.gz NPZYXYPTGUIJTG-ZCFIWIBFSA-N 0 0 145.202 0.282 10 0 ACAERN CC[C@@H]1CN[C@@H]1C(=O)OC 238271283 573082970 /nfs/dbraw/zinc/08/29/70/573082970.db2.gz CQIUONVLLVORLN-RITPCOANSA-N 0 0 143.186 0.157 10 0 ACAERN Cc1c[nH]c(=S)n1[C@H](C)C(N)=O 88146138 573082994 /nfs/dbraw/zinc/08/29/94/573082994.db2.gz INIVSCCBKVIOKW-RXMQYKEDSA-N 0 0 185.252 0.900 10 0 ACAERN CC[C@@](C)(OC)C(=O)c1ncnn1C 308497321 573083018 /nfs/dbraw/zinc/08/30/18/573083018.db2.gz UEGDJSFNGLSFPH-SECBINFHSA-N 0 0 197.238 0.813 10 0 ACAERN Cc1c[nH]c(=S)n1CC(=O)N(C)C 88146069 573083030 /nfs/dbraw/zinc/08/30/30/573083030.db2.gz YSURSKAERRNVLK-UHFFFAOYSA-N 0 0 199.279 0.942 10 0 ACAERN Cn1ncnc1Cn1cccc1C[NH3+] 85581514 573083034 /nfs/dbraw/zinc/08/30/34/573083034.db2.gz XOYWTKVQBPUDTN-UHFFFAOYSA-N 0 0 191.238 0.124 10 0 ACAERN O=C1N[C@@H]2C=CCC[C@@H]12 104620621 573083044 /nfs/dbraw/zinc/08/30/44/573083044.db2.gz ZICVDPIJTAJVJA-PHDIDXHHSA-N 0 0 123.155 0.451 10 0 ACAERN C[C@]1(Cl)CCCNC1=O 104621008 573083051 /nfs/dbraw/zinc/08/30/51/573083051.db2.gz BDBNWQQTELEBBF-LURJTMIESA-N 0 0 147.605 0.894 10 0 ACAERN CCC[C@H]1CC12C(=O)NC(=O)NC2=O 238272087 573083057 /nfs/dbraw/zinc/08/30/57/573083057.db2.gz WSJGLICPGRHSSC-YFKPBYRVSA-N 0 0 196.206 0.159 10 0 ACAERN COC[C@@H](C)COC(=O)[C@@H](C)OC 308252577 573083628 /nfs/dbraw/zinc/08/36/28/573083628.db2.gz GMMVGHYSDPFFJO-HTQZYQBOSA-N 0 0 190.239 0.847 10 0 ACAERN CC[C@H](C)[C@H](O)[C@H](C)O 238272841 573083075 /nfs/dbraw/zinc/08/30/75/573083075.db2.gz OCXHYXBMBDHYQJ-ACZMJKKPSA-N 0 0 132.203 0.774 10 0 ACAERN [NH3+]Cc1cccn1Cc1ncccn1 85581758 573083085 /nfs/dbraw/zinc/08/30/85/573083085.db2.gz LQSLJRNOEWWIPS-UHFFFAOYSA-N 0 0 188.234 0.785 10 0 ACAERN CCC(C)(CC)[NH2+]CC(=O)[N-]OC 308253218 573083118 /nfs/dbraw/zinc/08/31/18/573083118.db2.gz CJKSJPADXMVBLZ-UHFFFAOYSA-N 0 0 188.271 0.832 10 0 ACAERN CCNC(=O)Cn1c(C)c[nH]c1=S 88146153 573083136 /nfs/dbraw/zinc/08/31/36/573083136.db2.gz UXVABZFDRWNPFR-UHFFFAOYSA-N 0 0 199.279 0.990 10 0 ACAERN [NH3+]Cc1cccn1Cc1ccno1 85581459 573083143 /nfs/dbraw/zinc/08/31/43/573083143.db2.gz HDSPVDYJELIOMM-UHFFFAOYSA-N 0 0 177.207 0.983 10 0 ACAERN C[C@@H]1CC[C@H](c2nc(N)no2)O1 88142810 573083154 /nfs/dbraw/zinc/08/31/54/573083154.db2.gz XGDDILTYRVCVBX-RFZPGFLSSA-N 0 0 169.184 0.892 10 0 ACAERN CNC(=O)Cn1ccc(C=O)c1 85580586 573083179 /nfs/dbraw/zinc/08/31/79/573083179.db2.gz RNLCVUQHFXYJJN-UHFFFAOYSA-N 0 0 166.180 0.047 10 0 ACAERN NC(=O)Nc1cccc(CNO)c1 257942505 573083214 /nfs/dbraw/zinc/08/32/14/573083214.db2.gz DNHQFYRWAYKSQI-UHFFFAOYSA-N 0 0 181.195 0.656 10 0 ACAERN CCNC(=O)N(F)F 104622265 573083651 /nfs/dbraw/zinc/08/36/51/573083651.db2.gz ZHIZWKGHBILCHH-UHFFFAOYSA-N 0 0 124.090 0.787 10 0 ACAERN Cc1nc(Cn2cccc2C[NH3+])no1 85581722 573083228 /nfs/dbraw/zinc/08/32/28/573083228.db2.gz DBIMQTHUGBYSOS-UHFFFAOYSA-N 0 0 192.222 0.687 10 0 ACAERN CC[C@@H](CO)N1CCC(=O)CC1 238272703 573083235 /nfs/dbraw/zinc/08/32/35/573083235.db2.gz CPFSOEKCCPKCGT-QMMMGPOBSA-N 0 0 171.240 0.422 10 0 ACAERN COCCCOC(=O)c1ccno1 308496496 573083249 /nfs/dbraw/zinc/08/32/49/573083249.db2.gz UHCUNFCZJQHKGE-UHFFFAOYSA-N 0 0 185.179 0.868 10 0 ACAERN COC1CC(NCc2nnco2)C1 308252647 573083260 /nfs/dbraw/zinc/08/32/60/573083260.db2.gz GSBKHLZDBPYJFN-UHFFFAOYSA-N 0 0 183.211 0.337 10 0 ACAERN OCC1COC2(CCOCC2)OC1 114441271 573083266 /nfs/dbraw/zinc/08/32/66/573083266.db2.gz FQMYQBSEAABFOP-UHFFFAOYSA-N 0 0 188.223 0.148 10 0 ACAERN CCC[C@H]1NC(=O)C[C@@H]1O 104622517 573083267 /nfs/dbraw/zinc/08/32/67/573083267.db2.gz BLLGGLIPSNDBKC-RITPCOANSA-N 0 0 143.186 0.036 10 0 ACAERN CC(=O)CNC(=O)[C@H]1CC[C@@H](C)O1 88141426 573083276 /nfs/dbraw/zinc/08/32/76/573083276.db2.gz YWSXXAGUUCWRGA-HTQZYQBOSA-N 0 0 185.223 0.259 10 0 ACAERN CC(C)OC1=CC(=O)NC1 104623223 573083281 /nfs/dbraw/zinc/08/32/81/573083281.db2.gz BTXQJKHZBGHBPG-UHFFFAOYSA-N 0 0 141.170 0.425 10 0 ACAERN CC[C@@H](Nc1cnnn1C)C(=O)OC 308497629 573083290 /nfs/dbraw/zinc/08/32/90/573083290.db2.gz UIQMVKYWFFHERW-ZCFIWIBFSA-N 0 0 198.226 0.179 10 0 ACAERN C[C@@H](N[C@H](C(F)F)C1CC1)C(N)=O 308252099 573083293 /nfs/dbraw/zinc/08/32/93/573083293.db2.gz IAQVQZVIZOMOGB-XINAWCOVSA-N 0 0 192.209 0.494 10 0 ACAERN CCC[C@@H]1NC(=O)[C@H]1C 104622162 573083304 /nfs/dbraw/zinc/08/33/04/573083304.db2.gz STSJEKBPTLUZTG-WDSKDSINSA-N 0 0 127.187 0.921 10 0 ACAERN CCN(O)C(=S)NC 104622254 573083351 /nfs/dbraw/zinc/08/33/51/573083351.db2.gz YCVTUHHXADWBGZ-UHFFFAOYSA-N 0 0 134.204 0.202 10 0 ACAERN CCC1=NCN[C@H]1C 104621581 573083363 /nfs/dbraw/zinc/08/33/63/573083363.db2.gz RDPMRSOKACSKAG-YFKPBYRVSA-N 0 0 112.176 0.787 10 0 ACAERN CC1(C)CNC(=O)C(=O)C1 104624060 573083436 /nfs/dbraw/zinc/08/34/36/573083436.db2.gz QZIUMSHKRRKAQJ-UHFFFAOYSA-N 0 0 141.170 0.102 10 0 ACAERN C[C@H]1Nc2cncnc2N1 104621362 573083439 /nfs/dbraw/zinc/08/34/39/573083439.db2.gz IIWLXDPLBBKXMX-BYPYZUCNSA-N 0 0 136.158 0.660 10 0 ACAERN CCOC(=O)NC(=O)c1ccc[nH]1 238271797 573083385 /nfs/dbraw/zinc/08/33/85/573083385.db2.gz NOASDCZNJXIANN-UHFFFAOYSA-N 0 0 182.179 0.901 10 0 ACAERN C[C@@H]1CC[C@@H](c2nc(CN)no2)O1 88142740 573083388 /nfs/dbraw/zinc/08/33/88/573083388.db2.gz DTMUVOWTEPOBLV-RITPCOANSA-N 0 0 183.211 0.768 10 0 ACAERN COCCNC(=O)[C@@H](C)CCOC 308497552 573083582 /nfs/dbraw/zinc/08/35/82/573083582.db2.gz UTBJHNNWNQSMOI-QMMMGPOBSA-N 0 0 189.255 0.422 10 0 ACAERN C[C@H]1CC[C@H](c2nc(CN)no2)O1 88142739 573083585 /nfs/dbraw/zinc/08/35/85/573083585.db2.gz DTMUVOWTEPOBLV-NTSWFWBYSA-N 0 0 183.211 0.768 10 0 ACAERN CO[N-]C(=O)C[N@H+](C)CCC(C)C 308498317 573083522 /nfs/dbraw/zinc/08/35/22/573083522.db2.gz VGFOMAXUBNVISA-UHFFFAOYSA-N 0 0 188.271 0.642 10 0 ACAERN C[C@@H]1OC(=O)NC[C@H]1C 104623203 573083536 /nfs/dbraw/zinc/08/35/36/573083536.db2.gz XOJOQDVYNOQZNL-UHNVWZDZSA-N 0 0 129.159 0.751 10 0 ACAERN CC(C)Cc1c[nH]c(=O)[nH]1 104621619 573083541 /nfs/dbraw/zinc/08/35/41/573083541.db2.gz IUCBEIVJWJTERM-UHFFFAOYSA-N 0 0 140.186 0.902 10 0 ACAERN CCS[C@@H]1NC(=O)[C@H]1C 104620197 573083559 /nfs/dbraw/zinc/08/35/59/573083559.db2.gz YOHHAPNFHBIWRH-XINAWCOVSA-N 0 0 145.227 0.832 10 0 ACAERN CC1(C)O[C@@H]2O[C@H](CO)C[C@@]2(C)O1 114460254 573083576 /nfs/dbraw/zinc/08/35/76/573083576.db2.gz HYDRJNRSGUGKPJ-ACLDMZEESA-N 0 0 188.223 0.635 10 0 ACAERN CCO[C@@H]1C[C@@H]1NCc1nccn1C 308496848 573085072 /nfs/dbraw/zinc/08/50/72/573085072.db2.gz DNYKPVZSEQYRME-DTWKUNHWSA-N 0 0 195.266 0.687 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)N[C@H](C)CO)O1 88141981 573085253 /nfs/dbraw/zinc/08/52/53/573085253.db2.gz ZMOUTXVZWBJVNG-CSMHCCOUSA-N 0 0 187.239 0.051 10 0 ACAERN Cc1c[nH]c(=S)n1CCC(N)=O 88146147 573084241 /nfs/dbraw/zinc/08/42/41/573084241.db2.gz LCUSXBOHOXCPAT-UHFFFAOYSA-N 0 0 185.252 0.730 10 0 ACAERN CC[C@H](OC)[C@@]1(C)NC(=O)NC1=O 238271487 573084291 /nfs/dbraw/zinc/08/42/91/573084291.db2.gz NKEDDWYQQXRSJK-YLWLKBPMSA-N 0 0 186.211 0.010 10 0 ACAERN C[C@@H](OC(=O)CO)c1cnn(C)c1 308253185 573084310 /nfs/dbraw/zinc/08/43/10/573084310.db2.gz IWZBRQRFMMTLLK-ZCFIWIBFSA-N 0 0 184.195 0.017 10 0 ACAERN C[C@@H]1CC[C@@H](c2nc(N)no2)O1 88142812 573084320 /nfs/dbraw/zinc/08/43/20/573084320.db2.gz XGDDILTYRVCVBX-UHNVWZDZSA-N 0 0 169.184 0.892 10 0 ACAERN Cc1noc(Cn2ccc(CO)c2)n1 85589451 573085261 /nfs/dbraw/zinc/08/52/61/573085261.db2.gz AVBJVNPJVVMSQV-UHFFFAOYSA-N 0 0 193.206 0.720 10 0 ACAERN O=C([O-])C1=CCC[NH2+]CC1 104621650 573084327 /nfs/dbraw/zinc/08/43/27/573084327.db2.gz YXSFJEQZBBZJMD-UHFFFAOYSA-N 0 0 141.170 0.381 10 0 ACAERN COCCNC(=O)[C@H](C)CCOC 308497551 573084333 /nfs/dbraw/zinc/08/43/33/573084333.db2.gz UTBJHNNWNQSMOI-MRVPVSSYSA-N 0 0 189.255 0.422 10 0 ACAERN Oc1cccc([C@H]2CCNN2)c1 258477611 573084340 /nfs/dbraw/zinc/08/43/40/573084340.db2.gz IXRMKFITFWCXIA-SECBINFHSA-N 0 0 164.208 0.931 10 0 ACAERN O=C1NC2(CC2)CC2(CC2)N1 258477587 573084361 /nfs/dbraw/zinc/08/43/61/573084361.db2.gz IWZDIAVHSUIGDY-UHFFFAOYSA-N 0 0 152.197 0.755 10 0 ACAERN O=PCO 114428186 573084374 /nfs/dbraw/zinc/08/43/74/573084374.db2.gz VFTBSCMHCVHLKH-UHFFFAOYSA-N 0 0 78.007 0.228 10 0 ACAERN C1=C[C@H]2NC=CN2C=C1 104623729 573084385 /nfs/dbraw/zinc/08/43/85/573084385.db2.gz OFNNNCPCYWMBBH-ZETCQYMHSA-N 0 0 120.155 0.772 10 0 ACAERN C[C@@H]1CNC(=O)N1Cl 104620039 573084394 /nfs/dbraw/zinc/08/43/94/573084394.db2.gz KUEVGCZAANZBBX-GSVOUGTGSA-N 0 0 134.566 0.554 10 0 ACAERN CCOC(=O)C1=C(O)[C@@H](O)C[C@@H]1C 238272252 573085269 /nfs/dbraw/zinc/08/52/69/573085269.db2.gz CZWSZTPOEDVACV-ACZMJKKPSA-N 0 0 186.207 0.136 10 0 ACAERN Cc1c[nH]c(=S)n1[C@@H](C)C(N)=O 88146137 573084410 /nfs/dbraw/zinc/08/44/10/573084410.db2.gz INIVSCCBKVIOKW-YFKPBYRVSA-N 0 0 185.252 0.900 10 0 ACAERN CC[C@@H]1COC[C@H]1[C@@H](O)C(=O)OC 687982811 573084422 /nfs/dbraw/zinc/08/44/22/573084422.db2.gz AVUGKDQSTDHNFP-BWZBUEFSSA-N 0 0 188.223 0.193 10 0 ACAERN OCC1COC2(CCCC2)OC1 114444295 573084456 /nfs/dbraw/zinc/08/44/56/573084456.db2.gz XCZJFYAFEVVKDB-UHFFFAOYSA-N 0 0 172.224 0.912 10 0 ACAERN CC[S@](=O)c1nsc(N)n1 238271745 573084457 /nfs/dbraw/zinc/08/44/57/573084457.db2.gz WSBXHTWTXCPRIO-JTQLQIEISA-N 0 0 177.254 0.248 10 0 ACAERN C[C@@H](O)COC(=O)[C@@H]1CCC1(F)F 308252843 573084462 /nfs/dbraw/zinc/08/44/62/573084462.db2.gz ITPAMFUCUCEVHA-RITPCOANSA-N 0 0 194.177 0.956 10 0 ACAERN CC[C@H](Nc1cnnn1C)C(=O)OC 308497628 573084476 /nfs/dbraw/zinc/08/44/76/573084476.db2.gz UIQMVKYWFFHERW-LURJTMIESA-N 0 0 198.226 0.179 10 0 ACAERN CNc1nncc(C)n1 104620798 573084495 /nfs/dbraw/zinc/08/44/95/573084495.db2.gz GIABYWMIEWFVNI-UHFFFAOYSA-N 0 0 124.147 0.222 10 0 ACAERN C(=Cc1nnc[nH]1)c1ncsn1 143934622 573084518 /nfs/dbraw/zinc/08/45/18/573084518.db2.gz BBLDSDWNHZEXOM-OWOJBTEDSA-N 0 0 179.208 0.827 10 0 ACAERN CCC[C@H]1CC1(CO)CO 238272070 573084530 /nfs/dbraw/zinc/08/45/30/573084530.db2.gz GNBVPUUEJRUHSR-ZETCQYMHSA-N 0 0 144.214 0.777 10 0 ACAERN CNC(=O)CCCCCO 104622258 573084550 /nfs/dbraw/zinc/08/45/50/573084550.db2.gz ARBABAXCNWMWMS-UHFFFAOYSA-N 0 0 145.202 0.285 10 0 ACAERN COC[C@H](C)COC(=O)[C@@H](C)OC 308252578 573084551 /nfs/dbraw/zinc/08/45/51/573084551.db2.gz GMMVGHYSDPFFJO-JGVFFNPUSA-N 0 0 190.239 0.847 10 0 ACAERN COC[C@@H](C)COC(=O)[C@H](C)OC 308252579 573084563 /nfs/dbraw/zinc/08/45/63/573084563.db2.gz GMMVGHYSDPFFJO-SFYZADRCSA-N 0 0 190.239 0.847 10 0 ACAERN CCC[C@]([NH3+])(C(=O)[O-])[C@H](C)F 258476895 573084567 /nfs/dbraw/zinc/08/45/67/573084567.db2.gz IUVJMAISEWUBDD-CAHLUQPWSA-N 0 0 163.192 0.927 10 0 ACAERN C[C@@H]1CC[C@H](c2nnc(N)o2)O1 88140854 573084574 /nfs/dbraw/zinc/08/45/74/573084574.db2.gz UZKWKAQVKWNHGH-RFZPGFLSSA-N 0 0 169.184 0.892 10 0 ACAERN C[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1C 104623403 573084575 /nfs/dbraw/zinc/08/45/75/573084575.db2.gz PMXDEUDPVBVDFK-PBXRRBTRSA-N 0 0 143.186 0.315 10 0 ACAERN Nc1noc(-c2ccsc2N)n1 114456936 573084606 /nfs/dbraw/zinc/08/46/06/573084606.db2.gz QVFBTCQKFVIIIC-UHFFFAOYSA-N 0 0 182.208 0.963 10 0 ACAERN CC(=O)NCCn1c(C)c[nH]c1=S 88146144 573084634 /nfs/dbraw/zinc/08/46/34/573084634.db2.gz FCEFIJDUYYVAJW-UHFFFAOYSA-N 0 0 199.279 0.990 10 0 ACAERN C/C=C/C=C/C(=O)NCO 104621115 573084649 /nfs/dbraw/zinc/08/46/49/573084649.db2.gz ZYSVFFGRUZUXCT-MQQKCMAXSA-N 0 0 141.170 0.185 10 0 ACAERN C[C@@H]1CC[C@@H](c2nnc(N)o2)O1 88140856 573084660 /nfs/dbraw/zinc/08/46/60/573084660.db2.gz 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IRQNMLFDTRFOLY-YFKPBYRVSA-N 0 0 141.170 0.425 10 0 ACAERN C[C@@H]1CC[C@H](c2nnc(CN)o2)O1 88142878 573084712 /nfs/dbraw/zinc/08/47/12/573084712.db2.gz WVRFBVFHGSZKTE-PHDIDXHHSA-N 0 0 183.211 0.768 10 0 ACAERN CCC[C@@H]1NC(=O)[C@@H]1C 104621088 573084718 /nfs/dbraw/zinc/08/47/18/573084718.db2.gz STSJEKBPTLUZTG-RITPCOANSA-N 0 0 127.187 0.921 10 0 ACAERN O=C1CC[C@H](n2cccc2)CN1 82516197 573084721 /nfs/dbraw/zinc/08/47/21/573084721.db2.gz ILFAKGUUYRIIKA-QMMMGPOBSA-N 0 0 164.208 0.939 10 0 ACAERN CCC[C@H]1NC(=O)C[C@H]1O 104622513 573084729 /nfs/dbraw/zinc/08/47/29/573084729.db2.gz BLLGGLIPSNDBKC-PHDIDXHHSA-N 0 0 143.186 0.036 10 0 ACAERN CNC(=O)Cn1c(C)c[nH]c1=S 88146066 573084730 /nfs/dbraw/zinc/08/47/30/573084730.db2.gz UENGHGGTYNJLOW-UHFFFAOYSA-N 0 0 185.252 0.600 10 0 ACAERN O=Cc1cn(CCO)c2ncccc12 85607315 573085279 /nfs/dbraw/zinc/08/52/79/573085279.db2.gz BZNSUCXXMAZZPZ-UHFFFAOYSA-N 0 0 190.202 0.841 10 0 ACAERN N[C@@H](CO)c1nc2ccc(F)cc2o1 82523976 573084775 /nfs/dbraw/zinc/08/47/75/573084775.db2.gz BBFHTVXZNGWLEH-LURJTMIESA-N 0 0 196.181 0.959 10 0 ACAERN CCCNC(=O)c1cnoc1N 258477359 573084792 /nfs/dbraw/zinc/08/47/92/573084792.db2.gz IVIJPVMAQFXMJB-UHFFFAOYSA-N 0 0 169.184 0.397 10 0 ACAERN C[C@@]1(Cl)CCCNC1=O 104621011 573084822 /nfs/dbraw/zinc/08/48/22/573084822.db2.gz BDBNWQQTELEBBF-ZCFIWIBFSA-N 0 0 147.605 0.894 10 0 ACAERN CC(C)(C)O[C@@H]1CC(=O)N1 104621048 573084860 /nfs/dbraw/zinc/08/48/60/573084860.db2.gz IRDJAOJSAGTUKU-ZCFIWIBFSA-N 0 0 143.186 0.648 10 0 ACAERN Cc1c[nH]c(=S)n1CC(N)=O 88145766 573084886 /nfs/dbraw/zinc/08/48/86/573084886.db2.gz XDJMKMBSPSNJFR-UHFFFAOYSA-N 0 0 171.225 0.339 10 0 ACAERN OCCCc1cocn1 114481807 573084890 /nfs/dbraw/zinc/08/48/90/573084890.db2.gz ISNFOLPMZHAFMX-UHFFFAOYSA-N 0 0 127.143 0.600 10 0 ACAERN OCCCn1cccc1CO 85588422 573084920 /nfs/dbraw/zinc/08/49/20/573084920.db2.gz MRVSMQJAYOSQMI-UHFFFAOYSA-N 0 0 155.197 0.363 10 0 ACAERN CCC[C@@H]1CN(CC)C(=O)C(=O)N1 238271693 573084921 /nfs/dbraw/zinc/08/49/21/573084921.db2.gz RALAZARWJUULGP-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN C[C@@H](O)Cn1ccc(CO)c1 85589126 573084929 /nfs/dbraw/zinc/08/49/29/573084929.db2.gz QPJFCSYJIZKWRD-SSDOTTSWSA-N 0 0 155.197 0.361 10 0 ACAERN CC1=C(C)CC(=O)NC1 104621074 573084930 /nfs/dbraw/zinc/08/49/30/573084930.db2.gz ZKLKFBDSWMXILC-UHFFFAOYSA-N 0 0 125.171 0.843 10 0 ACAERN C[C@@H]1CC[C@H](c2nc(N)n[nH]2)O1 88140846 573084947 /nfs/dbraw/zinc/08/49/47/573084947.db2.gz GWCWJJWSABYZJF-RFZPGFLSSA-N 0 0 168.200 0.627 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@@]1(C)O 238271363 573084952 /nfs/dbraw/zinc/08/49/52/573084952.db2.gz HAQDLGJYOJXPFV-RNFRBKRXSA-N 0 0 143.186 0.036 10 0 ACAERN Cc1cnc(CN(C)CCO)n1C 308252899 573084969 /nfs/dbraw/zinc/08/49/69/573084969.db2.gz GVDPNBDJCMUNGO-UHFFFAOYSA-N 0 0 183.255 0.153 10 0 ACAERN COC(=O)[C@@H]1NC(=O)CC12CCCC2 215521599 573084974 /nfs/dbraw/zinc/08/49/74/573084974.db2.gz WMDIEWTYAXBWCY-QMMMGPOBSA-N 0 0 197.234 0.608 10 0 ACAERN O=C1CC[C@H](/C=C\F)N1 104620794 573084991 /nfs/dbraw/zinc/08/49/91/573084991.db2.gz KDMZDICDCZJINX-CLBPYYFESA-N 0 0 129.134 0.748 10 0 ACAERN O=C1CC[C@@H](Nc2ncccn2)CN1 82516072 573085012 /nfs/dbraw/zinc/08/50/12/573085012.db2.gz LQPYPYJYUBZKTI-SSDOTTSWSA-N 0 0 192.222 0.167 10 0 ACAERN C[C@H]1CC[C@H](C(=O)N[C@H](C)CO)O1 88141979 573085047 /nfs/dbraw/zinc/08/50/47/573085047.db2.gz ZMOUTXVZWBJVNG-GJMOJQLCSA-N 0 0 187.239 0.051 10 0 ACAERN CNc1ccc(C=O)nc1 104621509 573085050 /nfs/dbraw/zinc/08/50/50/573085050.db2.gz INDLNWPJXWQVAH-UHFFFAOYSA-N 0 0 136.154 0.936 10 0 ACAERN CC[C@](C)(OC)C(=O)c1ncnn1C 308497322 573085060 /nfs/dbraw/zinc/08/50/60/573085060.db2.gz UEGDJSFNGLSFPH-VIFPVBQESA-N 0 0 197.238 0.813 10 0 ACAERN Cc1noc(Cn2cccc2CO)n1 85588439 573085084 /nfs/dbraw/zinc/08/50/84/573085084.db2.gz BACSETBIEBHWTD-UHFFFAOYSA-N 0 0 193.206 0.720 10 0 ACAERN Cn1oc(=O)c2cc(N)ccc21 258477499 573085094 /nfs/dbraw/zinc/08/50/94/573085094.db2.gz IWFLKGSNKQSQMF-UHFFFAOYSA-N 0 0 164.164 0.714 10 0 ACAERN CSCNC=O 104623042 573085096 /nfs/dbraw/zinc/08/50/96/573085096.db2.gz SKWDSUNWUFFBHB-UHFFFAOYSA-N 0 0 105.162 0.053 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)NC2CC(O)C2)O1 88141948 573085242 /nfs/dbraw/zinc/08/52/42/573085242.db2.gz FPBACQCWLDLGFF-KHONBHQKSA-N 0 0 199.250 0.193 10 0 ACAERN C[C@H]1CC[C@H](c2nc(N)n[nH]2)O1 88140847 573085183 /nfs/dbraw/zinc/08/51/83/573085183.db2.gz GWCWJJWSABYZJF-CRCLSJGQSA-N 0 0 168.200 0.627 10 0 ACAERN CC1=C(C)NC([O-])=[NH+]C1 104620080 573085185 /nfs/dbraw/zinc/08/51/85/573085185.db2.gz RFZYULWSLBVOHU-UHFFFAOYSA-N 0 0 126.159 0.593 10 0 ACAERN [NH3+][C@@H](/C=C/C(=O)[O-])c1cc[nH]c1 259323579 573085197 /nfs/dbraw/zinc/08/51/97/573085197.db2.gz IUXPDBKCEMICGR-HIXXPVPXSA-N 0 0 166.180 0.655 10 0 ACAERN C1=C[C@@H]2NC=CN2C=C1 104623724 573085201 /nfs/dbraw/zinc/08/52/01/573085201.db2.gz OFNNNCPCYWMBBH-SSDOTTSWSA-N 0 0 120.155 0.772 10 0 ACAERN Cn1ccnc1Cn1ccc(CO)c1 85589019 573085206 /nfs/dbraw/zinc/08/52/06/573085206.db2.gz KAYCKNQTUADMBW-UHFFFAOYSA-N 0 0 191.234 0.762 10 0 ACAERN C[C@@H](OC(=O)CO)[C@]1(C)CCCO1 308253122 573085223 /nfs/dbraw/zinc/08/52/23/573085223.db2.gz ITVWHEAGTQZAGA-APPZFPTMSA-N 0 0 188.223 0.480 10 0 ACAERN CC(C)Cn1ccc(CC(N)=O)n1 308252284 573085330 /nfs/dbraw/zinc/08/53/30/573085330.db2.gz IEPOEKWTCGCDDG-UHFFFAOYSA-N 0 0 181.239 0.567 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)NC2COC2)O1 88141801 573085334 /nfs/dbraw/zinc/08/53/34/573085334.db2.gz DQFVEHGPXCAQPM-XPUUQOCRSA-N 0 0 185.223 0.069 10 0 ACAERN O=C1CC[C@H](Nc2ccncn2)CN1 82516083 573085338 /nfs/dbraw/zinc/08/53/38/573085338.db2.gz VZKVKTIGHKATKL-ZETCQYMHSA-N 0 0 192.222 0.167 10 0 ACAERN Cc1nc(C(C)(C)O)c[nH]1 104623717 573085359 /nfs/dbraw/zinc/08/53/59/573085359.db2.gz CCPUPPRCSFTOQN-UHFFFAOYSA-N 0 0 140.186 0.946 10 0 ACAERN C[C@@H]1CC[C@@H](c2nnc(CN)o2)O1 88142880 573085361 /nfs/dbraw/zinc/08/53/61/573085361.db2.gz WVRFBVFHGSZKTE-RITPCOANSA-N 0 0 183.211 0.768 10 0 ACAERN CC[C@](C)(NC(=O)NC1CC1)C(N)=O 308497606 573085367 /nfs/dbraw/zinc/08/53/67/573085367.db2.gz UIACTORKMFOURZ-VIFPVBQESA-N 0 0 199.254 0.102 10 0 ACAERN CC(=O)CNC(=O)[C@H]1CC[C@H](C)O1 88141427 573085412 /nfs/dbraw/zinc/08/54/12/573085412.db2.gz YWSXXAGUUCWRGA-JGVFFNPUSA-N 0 0 185.223 0.259 10 0 ACAERN CCOC(=O)C(=O)N1CC[C@@H](F)C1 689836289 573085416 /nfs/dbraw/zinc/08/54/16/573085416.db2.gz CCHOFJFFWSFXMI-ZCFIWIBFSA-N 0 0 189.186 0.120 10 0 ACAERN CC(=O)[C@@H](C)OC(=O)c1ccno1 308253188 573085440 /nfs/dbraw/zinc/08/54/40/573085440.db2.gz IXBMXQQKXVFYCQ-ZCFIWIBFSA-N 0 0 183.163 0.809 10 0 ACAERN Nc1c2c(nn1C1CC1)CNC2 258476871 573085443 /nfs/dbraw/zinc/08/54/43/573085443.db2.gz IUDSRWOYPDTSAE-UHFFFAOYSA-N 0 0 164.212 0.403 10 0 ACAERN N[C@H](CC1CC1)C(=O)O[C@@H]1CCOC1 308498388 573085471 /nfs/dbraw/zinc/08/54/71/573085471.db2.gz USGWTUBBULQARS-RKDXNWHRSA-N 0 0 199.250 0.446 10 0 ACAERN CC[C@@H]1CN[C@H]1C(=O)OC 238271881 573085819 /nfs/dbraw/zinc/08/58/19/573085819.db2.gz CQIUONVLLVORLN-PHDIDXHHSA-N 0 0 143.186 0.157 10 0 ACAERN CC1=CC(=O)NCCC1 104620743 573085651 /nfs/dbraw/zinc/08/56/51/573085651.db2.gz RSXKVLCPJPHGFZ-UHFFFAOYSA-N 0 0 125.171 0.843 10 0 ACAERN C[C@H]1C[C@@H]1CC(=O)NCCC(N)=O 308252352 573085682 /nfs/dbraw/zinc/08/56/82/573085682.db2.gz BUGXJESATBJMCZ-NKWVEPMBSA-N 0 0 184.239 0.024 10 0 ACAERN CC[C@@]1(C)OC(=O)C1=C(C)O 238272541 573085695 /nfs/dbraw/zinc/08/56/95/573085695.db2.gz XNBOSJKAVAYVNH-HTRCEHHLSA-N 0 0 156.181 0.917 10 0 ACAERN O=C1CC[C@@H](Nc2ccccn2)CN1 82516028 573085703 /nfs/dbraw/zinc/08/57/03/573085703.db2.gz XGEVEBHMAJMSFM-MRVPVSSYSA-N 0 0 191.234 0.772 10 0 ACAERN C[C@H](N[C@@H](C(F)F)C1CC1)C(N)=O 308252098 573085726 /nfs/dbraw/zinc/08/57/26/573085726.db2.gz IAQVQZVIZOMOGB-UJURSFKZSA-N 0 0 192.209 0.494 10 0 ACAERN C[C@@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H]1C 104623412 573085748 /nfs/dbraw/zinc/08/57/48/573085748.db2.gz PMXDEUDPVBVDFK-HSUXUTPPSA-N 0 0 143.186 0.315 10 0 ACAERN CCC1=NCN[C@@H]1C 104621575 573085753 /nfs/dbraw/zinc/08/57/53/573085753.db2.gz RDPMRSOKACSKAG-RXMQYKEDSA-N 0 0 112.176 0.787 10 0 ACAERN CC(C)(C)O[C@H]1CC(=O)N1 104621052 573085763 /nfs/dbraw/zinc/08/57/63/573085763.db2.gz IRDJAOJSAGTUKU-LURJTMIESA-N 0 0 143.186 0.648 10 0 ACAERN CCOC(=O)[C@H]1OC(C)(C)C1=O 238271536 573085768 /nfs/dbraw/zinc/08/57/68/573085768.db2.gz JXYXOJUTKMQIML-YFKPBYRVSA-N 0 0 172.180 0.296 10 0 ACAERN CCNC(=O)CCn1ccc(CO)c1 85589021 573085801 /nfs/dbraw/zinc/08/58/01/573085801.db2.gz GSNKIIMSJYRYDG-UHFFFAOYSA-N 0 0 196.250 0.507 10 0 ACAERN C[C@H](CO)NC(=O)[C@H]1CC[C@@H](C)O1 88141978 573085872 /nfs/dbraw/zinc/08/58/72/573085872.db2.gz ZMOUTXVZWBJVNG-BWZBUEFSSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H](O)Cn1ccc(CO)c1 85589122 573085885 /nfs/dbraw/zinc/08/58/85/573085885.db2.gz QPJFCSYJIZKWRD-ZETCQYMHSA-N 0 0 155.197 0.361 10 0 ACAERN CC[C@@H](OC)C(=O)OCCC(C)=O 308497567 573086292 /nfs/dbraw/zinc/08/62/92/573086292.db2.gz UUAINNNXKDIOQH-MRVPVSSYSA-N 0 0 188.223 0.934 10 0 ACAERN C/C=C(/C)C(=O)N(C)[C@H](C)C(N)=O 308252417 573085906 /nfs/dbraw/zinc/08/59/06/573085906.db2.gz BYGCBVPWSLNJFC-KXTMECRCSA-N 0 0 184.239 0.285 10 0 ACAERN CC(C)Nc1nnns1 104622887 573085930 /nfs/dbraw/zinc/08/59/30/573085930.db2.gz BNMBMOWXHDMUOR-UHFFFAOYSA-N 0 0 144.203 0.753 10 0 ACAERN C[C@H](O)COC(=O)C1=CCCCO1 308252268 573085990 /nfs/dbraw/zinc/08/59/90/573085990.db2.gz IDLPYPMWZJJCTQ-ZETCQYMHSA-N 0 0 186.207 0.605 10 0 ACAERN CCONCc1[nH]ccc1C(=O)OC 308498100 573085992 /nfs/dbraw/zinc/08/59/92/573085992.db2.gz UPXSYVBWASLICZ-UHFFFAOYSA-N 0 0 198.222 0.842 10 0 ACAERN CC(C)[C@@H]1CN(C)C(=O)N1 114536004 573086020 /nfs/dbraw/zinc/08/60/20/573086020.db2.gz YEDAYDNOFMDESS-LURJTMIESA-N 0 0 142.202 0.666 10 0 ACAERN O=C1CC[C@@H](Nc2cnccn2)CN1 82516070 573086084 /nfs/dbraw/zinc/08/60/84/573086084.db2.gz CCQRTJFMLSSTQO-SSDOTTSWSA-N 0 0 192.222 0.167 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H](N)CCO 40699950 573086108 /nfs/dbraw/zinc/08/61/08/573086108.db2.gz LRXRIKDASIAVBZ-BQBZGAKWSA-N 0 0 175.228 0.038 10 0 ACAERN O=C1CCC(O)(c2ncccn2)CC1 114496451 573086121 /nfs/dbraw/zinc/08/61/21/573086121.db2.gz FOZKLMLVBIHOAO-UHFFFAOYSA-N 0 0 192.218 0.807 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)NC2COC2)O1 88141800 573086128 /nfs/dbraw/zinc/08/61/28/573086128.db2.gz DQFVEHGPXCAQPM-SVRRBLITSA-N 0 0 185.223 0.069 10 0 ACAERN CCc1cn2c(n1)CC[C@H](O)C2 258477176 573086136 /nfs/dbraw/zinc/08/61/36/573086136.db2.gz QKHKCJFQQLIENS-QMMMGPOBSA-N 0 0 166.224 0.753 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)NC2CC(O)C2)O1 88141949 573086145 /nfs/dbraw/zinc/08/61/45/573086145.db2.gz FPBACQCWLDLGFF-KRTGUUSXSA-N 0 0 199.250 0.193 10 0 ACAERN CCC12OCC(CO1)CO2 224950944 573086398 /nfs/dbraw/zinc/08/63/98/573086398.db2.gz TXHIVNMNGMVDEJ-UHFFFAOYSA-N 0 0 144.170 0.743 10 0 ACAERN CC[C@@]1(C)NN1CCC(C)=O 238271886 573086175 /nfs/dbraw/zinc/08/61/75/573086175.db2.gz QXJCALGJLQTDKC-PEHGTWAWSA-N 0 0 156.229 0.912 10 0 ACAERN CCOCn1cccc1CO 85588318 573086179 /nfs/dbraw/zinc/08/61/79/573086179.db2.gz NPWMIUPFYACQGN-UHFFFAOYSA-N 0 0 155.197 0.974 10 0 ACAERN NC(=O)[C@@H](O)c1cccc(F)c1F 82523116 573086195 /nfs/dbraw/zinc/08/61/95/573086195.db2.gz PRZHZPKZEZCFMH-ZETCQYMHSA-N 0 0 187.145 0.484 10 0 ACAERN Cn1cc(Cn2cccc2CO)cn1 85588296 573086218 /nfs/dbraw/zinc/08/62/18/573086218.db2.gz KSDWPFVGSZIYRR-UHFFFAOYSA-N 0 0 191.234 0.762 10 0 ACAERN O=C1CC[C@@H](n2cn[nH]c2=S)CN1 82516114 573086253 /nfs/dbraw/zinc/08/62/53/573086253.db2.gz XYKZTBAXBUOIDW-RXMQYKEDSA-N 0 0 198.251 0.392 10 0 ACAERN CC(C)(ON)[C@@H]1CCOC1 259324555 573086259 /nfs/dbraw/zinc/08/62/59/573086259.db2.gz CUYQHBSNRYQYHC-ZCFIWIBFSA-N 0 0 145.202 0.692 10 0 ACAERN OCCCn1ccc(CO)c1 85589435 573086277 /nfs/dbraw/zinc/08/62/77/573086277.db2.gz AMPUTZIWWCRZAX-UHFFFAOYSA-N 0 0 155.197 0.363 10 0 ACAERN CC[C@H]1N[C@@H](C)CN(C)C1=O 238272709 573086290 /nfs/dbraw/zinc/08/62/90/573086290.db2.gz CNFWUMJABNXCRZ-NKWVEPMBSA-N 0 0 156.229 0.215 10 0 ACAERN CCC[C@H]1C(=O)N[C@H]1C 104621058 573086333 /nfs/dbraw/zinc/08/63/33/573086333.db2.gz QOOCVXMLMFEWGJ-NTSWFWBYSA-N 0 0 127.187 0.921 10 0 ACAERN O=C1CC[C@@H](/C=C\F)N1 104620792 573086342 /nfs/dbraw/zinc/08/63/42/573086342.db2.gz KDMZDICDCZJINX-XUELKZDXSA-N 0 0 129.134 0.748 10 0 ACAERN Cn1cncc1Cn1cccc1CO 85588662 573086425 /nfs/dbraw/zinc/08/64/25/573086425.db2.gz JDABPSFQYPWDMP-UHFFFAOYSA-N 0 0 191.234 0.762 10 0 ACAERN COCn1ccc(CO)c1 85588671 573086441 /nfs/dbraw/zinc/08/64/41/573086441.db2.gz FTGGTPDMHSCXLP-UHFFFAOYSA-N 0 0 141.170 0.584 10 0 ACAERN COC(=O)c1c(O)ccc(N)c1O 114498517 573086459 /nfs/dbraw/zinc/08/64/59/573086459.db2.gz IWEZUEBYLQPXMQ-UHFFFAOYSA-N 0 0 183.163 0.467 10 0 ACAERN COC[C@@H](C)N(C)c1ncccn1 308496508 573086470 /nfs/dbraw/zinc/08/64/70/573086470.db2.gz UHMKXMCIHFAUTN-MRVPVSSYSA-N 0 0 181.239 0.948 10 0 ACAERN CNc1ncnnc1-c1cc[nH]c1 259325771 573086510 /nfs/dbraw/zinc/08/65/10/573086510.db2.gz UJPKYWWLQHGJAK-UHFFFAOYSA-N 0 0 175.195 0.908 10 0 ACAERN N[C@H](CO)c1nc2ccc(F)cc2o1 82523975 573086520 /nfs/dbraw/zinc/08/65/20/573086520.db2.gz BBFHTVXZNGWLEH-ZCFIWIBFSA-N 0 0 196.181 0.959 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@H]1CC[C@@H](C)O1 88141430 573086521 /nfs/dbraw/zinc/08/65/21/573086521.db2.gz LXLCOIKLODHGMB-BKPPORCPSA-N 0 0 199.250 0.648 10 0 ACAERN C[C@@H]1C[C@H]1CC(=O)NCCC(N)=O 308252355 573086530 /nfs/dbraw/zinc/08/65/30/573086530.db2.gz BUGXJESATBJMCZ-RQJHMYQMSA-N 0 0 184.239 0.024 10 0 ACAERN CCC(=O)NC[C@H](O)C(F)(F)F 223837790 573086532 /nfs/dbraw/zinc/08/65/32/573086532.db2.gz XPCOJCXIZLVIPH-BYPYZUCNSA-N 0 0 185.145 0.436 10 0 ACAERN CNC(=O)CCn1c(C)c[nH]c1=S 88146514 573086561 /nfs/dbraw/zinc/08/65/61/573086561.db2.gz FZYWCTCPIOCBIE-UHFFFAOYSA-N 0 0 199.279 0.990 10 0 ACAERN C[C@@H](O)COC(=O)[C@H]1CCC1(F)F 308252842 573086595 /nfs/dbraw/zinc/08/65/95/573086595.db2.gz ITPAMFUCUCEVHA-PHDIDXHHSA-N 0 0 194.177 0.956 10 0 ACAERN N[C@@H](CC1CC1)C(=O)O[C@@H]1CCOC1 308498385 573086622 /nfs/dbraw/zinc/08/66/22/573086622.db2.gz USGWTUBBULQARS-BDAKNGLRSA-N 0 0 199.250 0.446 10 0 ACAERN O=C([O-])/C=C\C[NH2+]Cc1ccncn1 308497992 573086640 /nfs/dbraw/zinc/08/66/40/573086640.db2.gz YGVKEWFQZJCVES-UPHRSURJSA-N 0 0 193.206 0.207 10 0 ACAERN CC[C@@H](CO)C1OCCCO1 238271994 573086666 /nfs/dbraw/zinc/08/66/66/573086666.db2.gz MUMRNDFDUWIGCT-ZETCQYMHSA-N 0 0 160.213 0.768 10 0 ACAERN CC[C@@]1(C)OC(=O)N[C@@]1(C)C(N)=O 238272407 573086672 /nfs/dbraw/zinc/08/66/72/573086672.db2.gz RIDRNCFZGSYVGK-SFYZADRCSA-N 0 0 186.211 0.139 10 0 ACAERN CN1C(=O)CNCc2ccc(F)cc21 114592891 573086679 /nfs/dbraw/zinc/08/66/79/573086679.db2.gz XOKJVEMQSQLJMA-UHFFFAOYSA-N 0 0 194.209 0.892 10 0 ACAERN C[C@H]1CC[C@@H](c2nc(N)no2)O1 88142813 573086716 /nfs/dbraw/zinc/08/67/16/573086716.db2.gz XGDDILTYRVCVBX-WHFBIAKZSA-N 0 0 169.184 0.892 10 0 ACAERN COC(=O)[C@@H](C)CC(=O)NC(C)C 308497561 573086734 /nfs/dbraw/zinc/08/67/34/573086734.db2.gz UTSXYSXXBFKYFF-ZETCQYMHSA-N 0 0 187.239 0.710 10 0 ACAERN CCN[C@H]1Nc2ccnn2S1 238272455 573086740 /nfs/dbraw/zinc/08/67/40/573086740.db2.gz SLHKSILAEBQLPP-LURJTMIESA-N 0 0 170.241 0.698 10 0 ACAERN COC[C@H](C)N[C@@H]1C[C@H](C)OC1=O 308254549 573086746 /nfs/dbraw/zinc/08/67/46/573086746.db2.gz 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238275653 573088950 /nfs/dbraw/zinc/08/89/50/573088950.db2.gz RTFKQVLAMPJTSW-VXNVDRBHSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H](F)[C@](C)(C[NH3+])C(=O)[O-] 258477540 573090047 /nfs/dbraw/zinc/09/00/47/573090047.db2.gz IWNBUYIZYFMAGF-NJGYIYPDSA-N 0 0 149.165 0.394 10 0 ACAERN CNC(=O)Cn1cc(C)[nH]c1=S 88154512 573088991 /nfs/dbraw/zinc/08/89/91/573088991.db2.gz RHIMFFNDHWSICO-UHFFFAOYSA-N 0 0 185.252 0.600 10 0 ACAERN O=NN1CCCCNC1=O 104624074 573089038 /nfs/dbraw/zinc/08/90/38/573089038.db2.gz SPMQQVBPIWRLCT-UHFFFAOYSA-N 0 0 143.146 0.473 10 0 ACAERN Cc1cc(Oc2ncncc2N)n[nH]1 88156534 573089053 /nfs/dbraw/zinc/08/90/53/573089053.db2.gz ISCHADAETUJWQV-UHFFFAOYSA-N 0 0 191.194 0.883 10 0 ACAERN C[C@@H](F)[C@@](C)(C[NH3+])C(=O)[O-] 258477536 573089066 /nfs/dbraw/zinc/08/90/66/573089066.db2.gz IWNBUYIZYFMAGF-INEUFUBQSA-N 0 0 149.165 0.394 10 0 ACAERN Cc1cc2c(=O)[nH]ccn2c1 104626665 573089080 /nfs/dbraw/zinc/08/90/80/573089080.db2.gz VSIRYTWKYHJCRJ-UHFFFAOYSA-N 0 0 148.165 0.936 10 0 ACAERN 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175.253 0.791 10 0 ACAERN C[C@H](CO)NC(=O)/C=C/C1CCC1 308259262 573093371 /nfs/dbraw/zinc/09/33/71/573093371.db2.gz MNWBDDOMVOOHGQ-HQZHTGGTSA-N 0 0 183.251 0.840 10 0 ACAERN C[C@H](O)CSc1ccncn1 82535614 573093372 /nfs/dbraw/zinc/09/33/72/573093372.db2.gz BFUCWHLTKIMASO-LURJTMIESA-N 0 0 170.237 0.950 10 0 ACAERN CC[C@@]1(C)CNC1=O 104628846 573093379 /nfs/dbraw/zinc/09/33/79/573093379.db2.gz ZZYQMABCMJVWAJ-LURJTMIESA-N 0 0 113.160 0.533 10 0 ACAERN O=C1OCCN1C[C@@H]1CCC[C@@H]1O 123590852 573093432 /nfs/dbraw/zinc/09/34/32/573093432.db2.gz YYLUFGMJEACAHZ-YUMQZZPRSA-N 0 0 185.223 0.600 10 0 ACAERN O=C1CCOc2cc[nH]c21 104630933 573093434 /nfs/dbraw/zinc/09/34/34/573093434.db2.gz BKTVFCOUPYIOJA-UHFFFAOYSA-N 0 0 137.138 0.980 10 0 ACAERN COC(=O)[C@H](N)CC[C@@H](C)OC 257943425 573093436 /nfs/dbraw/zinc/09/34/36/573093436.db2.gz VIXUYCHZHXDONP-RNFRBKRXSA-N 0 0 175.228 0.302 10 0 ACAERN CCCOCCOC[C@H](C)O 82528848 573093441 /nfs/dbraw/zinc/09/34/41/573093441.db2.gz RTKHJFDMHDXSGE-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN NC(=O)N/C=C1/C(=O)O[C@@H]2CCC[C@@H]12 308260182 573093472 /nfs/dbraw/zinc/09/34/72/573093472.db2.gz ADARAYCJUBGXBS-LGKUNXSESA-N 0 0 196.206 0.264 10 0 ACAERN COCC(=O)N(C[C@H](C)O)C(C)C 308500356 573093476 /nfs/dbraw/zinc/09/34/76/573093476.db2.gz WKXZWJBDTDMOJA-QMMMGPOBSA-N 0 0 189.255 0.251 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(N)no1 82539161 573093488 /nfs/dbraw/zinc/09/34/88/573093488.db2.gz JUEIPKSNZLARKX-DMTCNVIQSA-N 0 0 139.158 0.775 10 0 ACAERN C[C@H](O)c1ccc[nH]c1=O 104630537 573093542 /nfs/dbraw/zinc/09/35/42/573093542.db2.gz DWUUNEHQMCBIHW-YFKPBYRVSA-N 0 0 139.154 0.428 10 0 ACAERN CC[C@@]1(C)OCO[C@@H]1O 238273012 573093552 /nfs/dbraw/zinc/09/35/52/573093552.db2.gz YUIDSYFRUHVJRM-NTSWFWBYSA-N 0 0 132.159 0.478 10 0 ACAERN CC[C@@H](O)N(F)F 238273043 573093588 /nfs/dbraw/zinc/09/35/88/573093588.db2.gz GUFSUPFBFGHUPD-GSVOUGTGSA-N 0 0 111.091 0.786 10 0 ACAERN CC[C@H]1OCCn2nc(N)nc21 238275318 573093603 /nfs/dbraw/zinc/09/36/03/573093603.db2.gz 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/nfs/dbraw/zinc/09/36/68/573093668.db2.gz FDAKBYMMZYCJML-UHFFFAOYSA-N 0 0 167.168 0.444 10 0 ACAERN C=COCCNC(=O)C=C 104630636 573093713 /nfs/dbraw/zinc/09/37/13/573093713.db2.gz LMYBEGLNERPEPP-UHFFFAOYSA-N 0 0 141.170 0.449 10 0 ACAERN C[C@@H](CO)NC(=O)/C=C/C1CCC1 308259261 573093716 /nfs/dbraw/zinc/09/37/16/573093716.db2.gz MNWBDDOMVOOHGQ-GJIOHYHPSA-N 0 0 183.251 0.840 10 0 ACAERN O=C(CF)NCCF 104629820 573093725 /nfs/dbraw/zinc/09/37/25/573093725.db2.gz YCDIIABELFVSKJ-UHFFFAOYSA-N 0 0 123.102 0.042 10 0 ACAERN CCS(=O)(=O)c1nc(N)co1 257943223 573093740 /nfs/dbraw/zinc/09/37/40/573093740.db2.gz VXXDCWHZUXBTCT-UHFFFAOYSA-N 0 0 176.197 0.050 10 0 ACAERN COC(=O)[C@@H](NC1CCC1)[C@H](C)O 308259784 573093751 /nfs/dbraw/zinc/09/37/51/573093751.db2.gz LVBWCYRAELYSEG-XPUUQOCRSA-N 0 0 187.239 0.051 10 0 ACAERN OC[C@@H]1CCC(=S)N1 104631727 573093771 /nfs/dbraw/zinc/09/37/71/573093771.db2.gz OJUJNLAENWACEH-BYPYZUCNSA-N 0 0 131.200 0.058 10 0 ACAERN CC[C@H]1C=CNC1=O 104628895 573093779 /nfs/dbraw/zinc/09/37/79/573093779.db2.gz UGAHQGBVQJDSNG-YFKPBYRVSA-N 0 0 111.144 0.656 10 0 ACAERN O=C1N=CC=CCN1 104629983 573093802 /nfs/dbraw/zinc/09/38/02/573093802.db2.gz CWZBVGPRMXKRDX-UHFFFAOYSA-N 0 0 110.116 0.327 10 0 ACAERN COCCC(C)(C)NC(=O)NOC 308259295 573093827 /nfs/dbraw/zinc/09/38/27/573093827.db2.gz LNWXYFDXEMQBTB-UHFFFAOYSA-N 0 0 190.243 0.662 10 0 ACAERN COC(=O)C1(c2nccs2)COC1 259326353 573094132 /nfs/dbraw/zinc/09/41/32/573094132.db2.gz DOKAPJROIAVKHA-UHFFFAOYSA-N 0 0 199.231 0.584 10 0 ACAERN CC[C@@H](NC(=O)OC)OC 104629536 573094147 /nfs/dbraw/zinc/09/41/47/573094147.db2.gz UMWHHDJJOWITCD-YFKPBYRVSA-N 0 0 147.174 0.725 10 0 ACAERN COC(=O)[C@H](N)CC[C@H](C)OC 257943423 573094230 /nfs/dbraw/zinc/09/42/30/573094230.db2.gz VIXUYCHZHXDONP-NKWVEPMBSA-N 0 0 175.228 0.302 10 0 ACAERN O=C1CO[C@H](CCCO)CN1C1CC1 259327625 573094238 /nfs/dbraw/zinc/09/42/38/573094238.db2.gz NCPACRDMZKHAPA-SECBINFHSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@H]1C[C@@H](C)C[N@H+]1C[C@@H](N)C(=O)[O-] 222621963 573095620 /nfs/dbraw/zinc/09/56/20/573095620.db2.gz SAEBCFPJGAIFSR-GJMOJQLCSA-N 0 0 186.255 0.129 10 0 ACAERN CCCNC(=O)CC[C@@H](C)O 49804699 573094320 /nfs/dbraw/zinc/09/43/20/573094320.db2.gz AZFSDICHDWFBBA-SSDOTTSWSA-N 0 0 159.229 0.674 10 0 ACAERN CCn1cncc1[C@@H]1C[C@H]1CO 88159172 573094354 /nfs/dbraw/zinc/09/43/54/573094354.db2.gz KXCASKPCZPYUNE-JGVFFNPUSA-N 0 0 166.224 0.999 10 0 ACAERN CC[C@@H]1C=CNC1=O 104628889 573094490 /nfs/dbraw/zinc/09/44/90/573094490.db2.gz UGAHQGBVQJDSNG-RXMQYKEDSA-N 0 0 111.144 0.656 10 0 ACAERN CC1(C)C[NH2+]CC1=O 104628855 573094461 /nfs/dbraw/zinc/09/44/61/573094461.db2.gz KMWGVDOGQKOKRN-UHFFFAOYSA-N 0 0 113.160 0.185 10 0 ACAERN C=C=CC(=C=C)[C@H]1CC(=O)N1 104628474 573094495 /nfs/dbraw/zinc/09/44/95/573094495.db2.gz GQSZALGTQVTNNU-MRVPVSSYSA-N 0 0 147.177 0.927 10 0 ACAERN CC1(C)O[C@H]2OC(=O)N[C@H]21 104631397 573094523 /nfs/dbraw/zinc/09/45/23/573094523.db2.gz FGALCDPJDMYECK-QWWZWVQMSA-N 0 0 143.142 0.230 10 0 ACAERN CC(C)C(=O)O[C@@H](C)O 114626427 573094525 /nfs/dbraw/zinc/09/45/25/573094525.db2.gz ZUXFKMRZJMVDLI-YFKPBYRVSA-N 0 0 132.159 0.524 10 0 ACAERN C[C@@H](O)c1ccc[nH]c1=O 104630540 573094534 /nfs/dbraw/zinc/09/45/34/573094534.db2.gz DWUUNEHQMCBIHW-RXMQYKEDSA-N 0 0 139.154 0.428 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1CNC(N)N=N 717125260 573094567 /nfs/dbraw/zinc/09/45/67/573094567.db2.gz NZDNQIQMIWVUNS-VGRMVHKJSA-N 0 0 182.271 0.266 10 0 ACAERN OC[C@H]1C[C@@H]1c1ccncn1 88159024 573094580 /nfs/dbraw/zinc/09/45/80/573094580.db2.gz YFNCBKXUUQSQBR-RQJHMYQMSA-N 0 0 150.181 0.572 10 0 ACAERN COC(=O)C[C@H](C)OC(=O)C(F)F 308500391 573094686 /nfs/dbraw/zinc/09/46/86/573094686.db2.gz WMPXCPIECNSSBB-BYPYZUCNSA-N 0 0 196.149 0.746 10 0 ACAERN O=C1C=CC=CC=CN1 104628883 573094640 /nfs/dbraw/zinc/09/46/40/573094640.db2.gz MXYHHRIZRNXYAN-UHFFFAOYSA-N 0 0 121.139 0.742 10 0 ACAERN COc1ncccc1-c1nc(N)no1 82539123 573094648 /nfs/dbraw/zinc/09/46/48/573094648.db2.gz JKYLTBLPXINVHX-UHFFFAOYSA-N 0 0 192.178 0.722 10 0 ACAERN 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/nfs/dbraw/zinc/11/00/48/573110048.db2.gz LEKBZRFIUHHVTF-ZETCQYMHSA-N 0 0 158.197 0.855 10 0 ACAERN Cc1ccc([C@@H](O)[C@H]([NH3+])CO)cc1 77268841 573110055 /nfs/dbraw/zinc/11/00/55/573110055.db2.gz KSNIEIDDILKCPF-NXEZZACHSA-N 0 0 181.235 0.348 10 0 ACAERN CN(CC(F)(F)F)C(=O)C1COC1 308262512 573110062 /nfs/dbraw/zinc/11/00/62/573110062.db2.gz NIFUQXCAHKFPAP-UHFFFAOYSA-N 0 0 197.156 0.654 10 0 ACAERN Cc1nc([C@@H]2CCCOC2)c(N)n1N 82580865 573110098 /nfs/dbraw/zinc/11/00/98/573110098.db2.gz YTZGEKMYKDTVBV-SSDOTTSWSA-N 0 0 196.254 0.382 10 0 ACAERN Cc1cccn2c(CCO)nnc12 257942091 573110151 /nfs/dbraw/zinc/11/01/51/573110151.db2.gz VEBWCHGVLXJHGM-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN COCC[C@H](C)C(N)=O 104641389 573110152 /nfs/dbraw/zinc/11/01/52/573110152.db2.gz RLMIRRJCWFASDC-YFKPBYRVSA-N 0 0 131.175 0.144 10 0 ACAERN CC(=O)O[C@]1(CF)COC(=O)C1 141975117 573110185 /nfs/dbraw/zinc/11/01/85/573110185.db2.gz GWXRVHFLYJCNRQ-SSDOTTSWSA-N 0 0 176.143 0.205 10 0 ACAERN CO[C@@H](C)CCOC(N)=O 104642139 573110238 /nfs/dbraw/zinc/11/02/38/573110238.db2.gz KQSPFYUFFHWWMR-YFKPBYRVSA-N 0 0 147.174 0.507 10 0 ACAERN C[C@H](CO)CN(C)c1cnccn1 308262467 573110284 /nfs/dbraw/zinc/11/02/84/573110284.db2.gz NZSDCIRPCTUODO-QMMMGPOBSA-N 0 0 181.239 0.541 10 0 ACAERN [NH3+][C@@H]1CC[C@@]2(CC([O-])=NO2)C1 258479223 573110396 /nfs/dbraw/zinc/11/03/96/573110396.db2.gz IYLXEXYOHZZCMH-VDTYLAMSSA-N 0 0 156.185 0.528 10 0 ACAERN CCCO[C@H](C)NC(N)=O 104640621 573110301 /nfs/dbraw/zinc/11/03/01/573110301.db2.gz GEQUSYNUHLCZKI-RXMQYKEDSA-N 0 0 146.190 0.427 10 0 ACAERN CCOC(=O)[C@@H](N)[C@@H](C)F 104643260 573110313 /nfs/dbraw/zinc/11/03/13/573110313.db2.gz YSJKAOOYDJMDQL-UHNVWZDZSA-N 0 0 149.165 0.235 10 0 ACAERN [NH3+]Cc1cccc(C=O)n1 104641680 573110328 /nfs/dbraw/zinc/11/03/28/573110328.db2.gz QWQYRJNAWBMKHD-UHFFFAOYSA-N 0 0 136.154 0.353 10 0 ACAERN NC(=O)c1nocc1-c1ccccn1 686130950 573110351 /nfs/dbraw/zinc/11/03/51/573110351.db2.gz NFZXGPYCUQUDTE-UHFFFAOYSA-N 0 0 189.174 0.836 10 0 ACAERN COC[C@@H](C)N[C@H](C)c1ncon1 308263700 573110418 /nfs/dbraw/zinc/11/04/18/573110418.db2.gz OAKIPYRUGOTZLX-RNFRBKRXSA-N 0 0 185.227 0.755 10 0 ACAERN Nc1c([C@@H]2CCCOC2)ncn1N 82580863 573110424 /nfs/dbraw/zinc/11/04/24/573110424.db2.gz HIODWQPHQJUOCG-ZCFIWIBFSA-N 0 0 182.227 0.073 10 0 ACAERN C[C@H](CO)CNC(=O)N[C@H]1C[C@@H]1C 308262647 573110433 /nfs/dbraw/zinc/11/04/33/573110433.db2.gz OCTQNTFPBSTVPN-FXQIFTODSA-N 0 0 186.255 0.322 10 0 ACAERN CC(=O)Nc1ccnnc1NC(C)=O 141994875 573110475 /nfs/dbraw/zinc/11/04/75/573110475.db2.gz IXWCLQFTAWFOFL-UHFFFAOYSA-N 0 0 194.194 0.393 10 0 ACAERN COC[C@@H](C)OC(=O)c1cn[nH]c1 308263226 573110521 /nfs/dbraw/zinc/11/05/21/573110521.db2.gz NTHIVWMERKJGHW-ZCFIWIBFSA-N 0 0 184.195 0.601 10 0 ACAERN CCN1C(=O)OCC[C@H]1CO 259333067 573110524 /nfs/dbraw/zinc/11/05/24/573110524.db2.gz NLCYWCUKYUVGLE-LURJTMIESA-N 0 0 159.185 0.210 10 0 ACAERN NNc1ccnc([C@H]2CCCOC2)n1 82581000 573110531 /nfs/dbraw/zinc/11/05/31/573110531.db2.gz BFMBIODVEDVGPJ-ZETCQYMHSA-N 0 0 194.238 0.656 10 0 ACAERN CC(C)CCN1CCN[C@@H](C)C1=O 77271448 573110557 /nfs/dbraw/zinc/11/05/57/573110557.db2.gz MXKZLNCDHDOLBN-VIFPVBQESA-N 0 0 184.283 0.853 10 0 ACAERN CO[C@H](O)C(=O)Nc1ccccc1 141999290 573110577 /nfs/dbraw/zinc/11/05/77/573110577.db2.gz UXINVWURNAWAND-VIFPVBQESA-N 0 0 181.191 0.590 10 0 ACAERN O=C1CCN[C@H]2C=CC=CN12 142000462 573110582 /nfs/dbraw/zinc/11/05/82/573110582.db2.gz QAQFAJIIPMSBLZ-SSDOTTSWSA-N 0 0 150.181 0.218 10 0 ACAERN O=CN[C@H]1C[C@H]1C1CC1 717133480 573110592 /nfs/dbraw/zinc/11/05/92/573110592.db2.gz AQIOKHZPKZSUBK-BQBZGAKWSA-N 0 0 125.171 0.531 10 0 ACAERN CN(C)C(=O)[C@@H](N)c1cccs1 77271085 573110596 /nfs/dbraw/zinc/11/05/96/573110596.db2.gz HECQMALSNYBHDI-ZETCQYMHSA-N 0 0 184.264 0.836 10 0 ACAERN CC(=O)O[C@@H](C)c1nccc(=O)[nH]1 142020865 573110651 /nfs/dbraw/zinc/11/06/51/573110651.db2.gz DZMRSJDXNPKLBA-YFKPBYRVSA-N 0 0 182.179 0.394 10 0 ACAERN O=C1CC([C@@H]2CCCOC2)CC(=O)N1 82582054 573110665 /nfs/dbraw/zinc/11/06/65/573110665.db2.gz PFGQQAFSUVLZRO-SSDOTTSWSA-N 0 0 197.234 0.466 10 0 ACAERN COC(=O)[C@H](N)C(C)(C)F 104642629 573110669 /nfs/dbraw/zinc/11/06/69/573110669.db2.gz GWTQQCIBNYVBMO-BYPYZUCNSA-N 0 0 149.165 0.235 10 0 ACAERN CC[C@@H]1NC(=O)[C@H](C(C)=O)[C@@H]1C 238286069 573110690 /nfs/dbraw/zinc/11/06/90/573110690.db2.gz IWDLBLYERMXTNR-DTLFHODZSA-N 0 0 169.224 0.736 10 0 ACAERN CC[C@H]1CC(=O)CCN1C(C)=O 238286992 573110700 /nfs/dbraw/zinc/11/07/00/573110700.db2.gz NEWACOSKRFOYNW-QMMMGPOBSA-N 0 0 169.224 0.976 10 0 ACAERN CC1(C)S[C@@H]1C(N)=O 104641171 573110704 /nfs/dbraw/zinc/11/07/04/573110704.db2.gz CNTPNLFBBNWWSN-GSVOUGTGSA-N 0 0 131.200 0.366 10 0 ACAERN O=c1cc(O)nc([C@H]2CCCOC2)[nH]1 82580534 573110713 /nfs/dbraw/zinc/11/07/13/573110713.db2.gz IGKDMBKVVIUREH-LURJTMIESA-N 0 0 196.206 0.370 10 0 ACAERN C[C@@H]1OC(=O)[C@@H](N)C1(C)C 104643409 573110714 /nfs/dbraw/zinc/11/07/14/573110714.db2.gz QJSCYCYQAPNNBX-CRCLSJGQSA-N 0 0 143.186 0.285 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)OCCCC(N)=O 308263525 573110738 /nfs/dbraw/zinc/11/07/38/573110738.db2.gz OOMPFFLZHBSLMA-RNFRBKRXSA-N 0 0 185.223 0.451 10 0 ACAERN C[C@@H](NC=O)C(F)(F)F 114718891 573110739 /nfs/dbraw/zinc/11/07/39/573110739.db2.gz QIMZUANHGOZGGY-GSVOUGTGSA-N 0 0 141.092 0.683 10 0 ACAERN COC(=O)[C@H](O)[C@@](C)(O)C(C)(C)C 225112999 573110754 /nfs/dbraw/zinc/11/07/54/573110754.db2.gz STCUTVMBHBZPGX-IMTBSYHQSA-N 0 0 190.239 0.317 10 0 ACAERN C=C=C[C@H](C)[C@H]([NH3+])C(=O)[O-] 104641012 573110761 /nfs/dbraw/zinc/11/07/61/573110761.db2.gz UBUMJALYWVBXIB-WDSKDSINSA-N 0 0 141.170 0.376 10 0 ACAERN CO[C@@H](CN(C)N)C(C)(C)C 258479459 573110765 /nfs/dbraw/zinc/11/07/65/573110765.db2.gz JCPGERPIJOIMLD-ZETCQYMHSA-N 0 0 160.261 0.853 10 0 ACAERN C=C=C(C)C[C@H]([NH3+])C(=O)[O-] 104641033 573110769 /nfs/dbraw/zinc/11/07/69/573110769.db2.gz VYGAGZDOGLVCRM-LURJTMIESA-N 0 0 141.170 0.520 10 0 ACAERN COC[C@H](C)OC(=O)c1cn[nH]c1 308263224 573110772 /nfs/dbraw/zinc/11/07/72/573110772.db2.gz NTHIVWMERKJGHW-LURJTMIESA-N 0 0 184.195 0.601 10 0 ACAERN C[NH2+]C[C@@]1(F)CC[C@@H](C(=O)[O-])C1 257942145 573110781 /nfs/dbraw/zinc/11/07/81/573110781.db2.gz VFQILTZNNVRVDP-HTRCEHHLSA-N 0 0 175.203 0.799 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]C2(CC2)[C@H]2C[C@H]21 258528319 573110801 /nfs/dbraw/zinc/11/08/01/573110801.db2.gz NCYZYKNXAWBHLV-NGJCXOISSA-N 0 0 153.181 0.212 10 0 ACAERN C[C@@H](N)C(=O)OCCc1ccco1 77270534 573110805 /nfs/dbraw/zinc/11/08/05/573110805.db2.gz VLHWSEZFVLAXLS-SSDOTTSWSA-N 0 0 183.207 0.713 10 0 ACAERN COC(=O)[C@H]1C[C@H](C2CC2)N1 258479315 573110812 /nfs/dbraw/zinc/11/08/12/573110812.db2.gz JBEDBSFKQZBJCP-RNFRBKRXSA-N 0 0 155.197 0.300 10 0 ACAERN Nc1ccnn1C[C@@H]1CCCOC1 82581264 573110829 /nfs/dbraw/zinc/11/08/29/573110829.db2.gz HVQFPJJQWGHTJZ-QMMMGPOBSA-N 0 0 181.239 0.892 10 0 ACAERN CCn1c(=O)cc(N)n(C(C)C)c1=O 238286776 573110833 /nfs/dbraw/zinc/11/08/33/573110833.db2.gz KFJPKRNTKNJTLB-UHFFFAOYSA-N 0 0 197.238 0.193 10 0 ACAERN CCn1c(=O)[nH]c2ncncc21 238286303 573110851 /nfs/dbraw/zinc/11/08/51/573110851.db2.gz IYPCLJURAJXFFR-UHFFFAOYSA-N 0 0 164.168 0.140 10 0 ACAERN COC(=O)N[C@H](C)Cn1cncn1 308262970 573110858 /nfs/dbraw/zinc/11/08/58/573110858.db2.gz NRXRZUWPDBZIFH-ZCFIWIBFSA-N 0 0 184.199 0.023 10 0 ACAERN CC[C@H]1[C@H](C)C=NN1C(N)=O 238286867 573110859 /nfs/dbraw/zinc/11/08/59/573110859.db2.gz GRKGBRPMUFKCGX-RITPCOANSA-N 0 0 155.201 0.781 10 0 ACAERN C[NH2+]C[C@@]1(F)CC[C@H](C(=O)[O-])C1 257942147 573110860 /nfs/dbraw/zinc/11/08/60/573110860.db2.gz VFQILTZNNVRVDP-POYBYMJQSA-N 0 0 175.203 0.799 10 0 ACAERN CNCC(=O)OCCc1cc[nH]c1 77269728 573110904 /nfs/dbraw/zinc/11/09/04/573110904.db2.gz ZBUFPIGHJPITSA-UHFFFAOYSA-N 0 0 182.223 0.320 10 0 ACAERN Cn1cc([S@](C)=O)cc1C=O 141966717 573111014 /nfs/dbraw/zinc/11/10/14/573111014.db2.gz PMATVUXQVPLOPA-LLVKDONJSA-N 0 0 171.221 0.575 10 0 ACAERN C1=NCNCS1 88240408 573110929 /nfs/dbraw/zinc/11/09/29/573110929.db2.gz GNNHQRGDLMQALS-UHFFFAOYSA-N 0 0 102.162 0.266 10 0 ACAERN N/C=C/C=C/CO 104642334 573110939 /nfs/dbraw/zinc/11/09/39/573110939.db2.gz IARGTHPPBBFFLJ-ZPUQHVIOSA-N 0 0 99.133 0.007 10 0 ACAERN Cn1cccc1CCOC(=O)CN 77269705 573110959 /nfs/dbraw/zinc/11/09/59/573110959.db2.gz FVWYZMGOALEPSH-UHFFFAOYSA-N 0 0 182.223 0.070 10 0 ACAERN CCc1cnc(C)nc1N 104643514 573110963 /nfs/dbraw/zinc/11/09/63/573110963.db2.gz FGAFZWOJVSSWNT-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN CCOC(=O)[C@@H](N)[C@H](C)F 104643264 573111370 /nfs/dbraw/zinc/11/13/70/573111370.db2.gz YSJKAOOYDJMDQL-WHFBIAKZSA-N 0 0 149.165 0.235 10 0 ACAERN CCOC(=O)N[C@H]1COCCN1C 238286338 573111392 /nfs/dbraw/zinc/11/13/92/573111392.db2.gz PMZRORRPVLJIMK-SSDOTTSWSA-N 0 0 188.227 0.021 10 0 ACAERN CC(=O)COC(=O)CCC(C)(C)O 308262382 573111395 /nfs/dbraw/zinc/11/13/95/573111395.db2.gz NXTRFTFSTPJUFD-UHFFFAOYSA-N 0 0 188.223 0.670 10 0 ACAERN Nc1ccnc([C@@H]2CCCOC2)n1 82580917 573111436 /nfs/dbraw/zinc/11/14/36/573111436.db2.gz AXPRLZWMSANQKK-SSDOTTSWSA-N 0 0 179.223 0.953 10 0 ACAERN CC[C@@H]1C(=O)CC[C@H]2C(=O)NC(=O)[C@H]12 238286135 573112123 /nfs/dbraw/zinc/11/21/23/573112123.db2.gz CKNWYOLWLMGHAV-ATRFCDNQSA-N 0 0 195.218 0.264 10 0 ACAERN CO[C@H](C)CCOC(N)=O 104642143 573111475 /nfs/dbraw/zinc/11/14/75/573111475.db2.gz KQSPFYUFFHWWMR-RXMQYKEDSA-N 0 0 147.174 0.507 10 0 ACAERN C[C@](O)(CNN)C1CCCC1 258528253 573111481 /nfs/dbraw/zinc/11/14/81/573111481.db2.gz NASVWKVOFQQHEF-QMMMGPOBSA-N 0 0 158.245 0.391 10 0 ACAERN OCc1c[nH]c([C@@H]2CCCOC2)n1 82581035 573111483 /nfs/dbraw/zinc/11/14/83/573111483.db2.gz AGAGUIWYHYIRPG-SSDOTTSWSA-N 0 0 182.223 0.796 10 0 ACAERN CCC(=O)[C@H](CC)C(N)=O 104642117 573111484 /nfs/dbraw/zinc/11/14/84/573111484.db2.gz JUPZCBLEFWCJOW-YFKPBYRVSA-N 0 0 143.186 0.477 10 0 ACAERN CC(=O)N[C@H]1CCC=C[C@H]1OC(C)=O 142017402 573111504 /nfs/dbraw/zinc/11/15/04/573111504.db2.gz ODKNJLCAMLPMNV-VHSXEESVSA-N 0 0 197.234 0.773 10 0 ACAERN CC(C)OC(=O)OCCO 114742031 573111524 /nfs/dbraw/zinc/11/15/24/573111524.db2.gz MDIBRZSQPVHYNI-UHFFFAOYSA-N 0 0 148.158 0.540 10 0 ACAERN CC(C)N1CCCC(=O)N1CCO 257942063 573111548 /nfs/dbraw/zinc/11/15/48/573111548.db2.gz VDDKXLAVDHARCJ-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN CCC(=O)[C@@H](CC)C(N)=O 104642121 573111562 /nfs/dbraw/zinc/11/15/62/573111562.db2.gz JUPZCBLEFWCJOW-RXMQYKEDSA-N 0 0 143.186 0.477 10 0 ACAERN C[C@@]1(C[NH3+])C[C@H]1C(=O)[O-] 104640989 573111568 /nfs/dbraw/zinc/11/15/68/573111568.db2.gz FSDGLSGIARCWIR-NJGYIYPDSA-N 0 0 129.159 0.056 10 0 ACAERN CCn1cnc(CO)c1C 114721895 573111573 /nfs/dbraw/zinc/11/15/73/573111573.db2.gz VJYVQUXUNSVRNJ-UHFFFAOYSA-N 0 0 140.186 0.704 10 0 ACAERN O=C([O-])C[C@H](F)[C@H]1CCC[NH2+]C1 257953617 573111593 /nfs/dbraw/zinc/11/15/93/573111593.db2.gz WPGFWCTVAKRCTC-BQBZGAKWSA-N 0 0 175.203 0.799 10 0 ACAERN C[C@H]1C[C@H]1C(=O)OCCCC(N)=O 308263524 573111619 /nfs/dbraw/zinc/11/16/19/573111619.db2.gz OOMPFFLZHBSLMA-NKWVEPMBSA-N 0 0 185.223 0.451 10 0 ACAERN C[C@]1(CO)COC(=O)N1C1CC1 257953820 573111624 /nfs/dbraw/zinc/11/16/24/573111624.db2.gz CVYUCCALRBNNDH-QMMMGPOBSA-N 0 0 171.196 0.352 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)OCCCC(N)=O 308263526 573111671 /nfs/dbraw/zinc/11/16/71/573111671.db2.gz OOMPFFLZHBSLMA-RQJHMYQMSA-N 0 0 185.223 0.451 10 0 ACAERN Nc1ccnn1C[C@H]1CCCOC1 82581265 573111711 /nfs/dbraw/zinc/11/17/11/573111711.db2.gz HVQFPJJQWGHTJZ-MRVPVSSYSA-N 0 0 181.239 0.892 10 0 ACAERN COC(=O)c1coc(CNO)c1 128711579 573111717 /nfs/dbraw/zinc/11/17/17/573111717.db2.gz UVXYSIXFAREZIW-UHFFFAOYSA-N 0 0 171.152 0.545 10 0 ACAERN Nc1cccc2c(=O)c(=O)c12 104640728 573111720 /nfs/dbraw/zinc/11/17/20/573111720.db2.gz OOSHUVWGELCBMQ-UHFFFAOYSA-N 0 0 147.133 0.018 10 0 ACAERN CCO[C@H](C)n1cc(C)c(N)nc1=O 238285410 573111729 /nfs/dbraw/zinc/11/17/29/573111729.db2.gz BCDGIGAPYYEKRK-SSDOTTSWSA-N 0 0 197.238 0.689 10 0 ACAERN C=C=C[C@@H](C)[C@H]([NH3+])C(=O)[O-] 104641016 573111735 /nfs/dbraw/zinc/11/17/35/573111735.db2.gz UBUMJALYWVBXIB-RITPCOANSA-N 0 0 141.170 0.376 10 0 ACAERN CC[C@@H](F)C(=O)C(=O)OC 238286484 573111761 /nfs/dbraw/zinc/11/17/61/573111761.db2.gz SGLOZYNLUXGQDG-SCSAIBSYSA-N 0 0 148.133 0.477 10 0 ACAERN CCOC(=O)N[C@H]1CSC[C@H]1O 238286508 573111766 /nfs/dbraw/zinc/11/17/66/573111766.db2.gz CQQXNRWPVQUDKR-NTSWFWBYSA-N 0 0 191.252 0.209 10 0 ACAERN CC=C=CC[C@@H]([NH3+])C(=O)[O-] 104641575 573111772 /nfs/dbraw/zinc/11/17/72/573111772.db2.gz PHWDBZCRUNKABS-PUOGSPQQSA-N 0 0 141.170 0.520 10 0 ACAERN C[NH2+]C[C@]1(F)CC[C@@H](C(=O)[O-])C1 257942149 573111787 /nfs/dbraw/zinc/11/17/87/573111787.db2.gz VFQILTZNNVRVDP-SVRRBLITSA-N 0 0 175.203 0.799 10 0 ACAERN CCn1c(=O)cc(SC)[nH]c1=O 238286932 573111800 /nfs/dbraw/zinc/11/18/00/573111800.db2.gz CAXFHCOTSVCMOQ-UHFFFAOYSA-N 0 0 186.236 0.278 10 0 ACAERN CCSC[C@H](CO)OC 238285307 573111818 /nfs/dbraw/zinc/11/18/18/573111818.db2.gz WAHIDGSSNLZJFS-LURJTMIESA-N 0 0 150.243 0.747 10 0 ACAERN COCC[C@@H](C)C(N)=O 104641392 573111842 /nfs/dbraw/zinc/11/18/42/573111842.db2.gz RLMIRRJCWFASDC-RXMQYKEDSA-N 0 0 131.175 0.144 10 0 ACAERN CCc1cn(CC)nc1CO 114722850 573111860 /nfs/dbraw/zinc/11/18/60/573111860.db2.gz CXAJFYHFZPWGNF-UHFFFAOYSA-N 0 0 154.213 0.958 10 0 ACAERN Nc1[nH]c(=O)ccc1N=O 104643497 573111889 /nfs/dbraw/zinc/11/18/89/573111889.db2.gz DINYQJUUWQESCN-UHFFFAOYSA-N 0 0 139.114 0.355 10 0 ACAERN OCn1nccc1Cl 114720769 573111893 /nfs/dbraw/zinc/11/18/93/573111893.db2.gz QEMQOUUPAKJQBQ-UHFFFAOYSA-N 0 0 132.550 0.486 10 0 ACAERN CCOC(=O)N[C@@H]1C=C[C@H](O)CC1 238286168 573111920 /nfs/dbraw/zinc/11/19/20/573111920.db2.gz WOQPURQIMFLWLJ-SFYZADRCSA-N 0 0 185.223 0.812 10 0 ACAERN CCn1c(=O)[nH]c(=O)c2[nH]c(C)cc21 238285864 573111936 /nfs/dbraw/zinc/11/19/36/573111936.db2.gz VYSMUDBBGLJQLW-UHFFFAOYSA-N 0 0 193.206 0.346 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](F)CC[NH2+]1 258528296 573111980 /nfs/dbraw/zinc/11/19/80/573111980.db2.gz NCDOFKVDKGYGOY-RITPCOANSA-N 0 0 161.176 0.551 10 0 ACAERN NO[C@H](CCO)C1CCC1 258528324 573111988 /nfs/dbraw/zinc/11/19/88/573111988.db2.gz NDCROKPRQRUABN-SSDOTTSWSA-N 0 0 145.202 0.428 10 0 ACAERN CCOC(=O)[C@@]1(C)C(=O)NCC[C@H]1C 238285815 573112020 /nfs/dbraw/zinc/11/20/20/573112020.db2.gz YIEKRYXWQLSFIL-GMSGAONNSA-N 0 0 199.250 0.712 10 0 ACAERN O=C1NC2(CC2)C2CC1C2 258528394 573112035 /nfs/dbraw/zinc/11/20/35/573112035.db2.gz NEUVHGWCNJKJFM-UHFFFAOYSA-N 0 0 137.182 0.675 10 0 ACAERN CC[C@H]1CC(=O)CC(=O)C[C@H]1O 238286890 573112040 /nfs/dbraw/zinc/11/20/40/573112040.db2.gz RPXSIPMAWABXMC-IMTBSYHQSA-N 0 0 170.208 0.696 10 0 ACAERN CN(C)C(=O)C1(C)COC(=O)OC1 114700402 573112041 /nfs/dbraw/zinc/11/20/41/573112041.db2.gz HKCNBIBMCPCYNJ-UHFFFAOYSA-N 0 0 187.195 0.248 10 0 ACAERN OCc1c[nH]c([C@H]2CCCOC2)n1 82581036 573112046 /nfs/dbraw/zinc/11/20/46/573112046.db2.gz AGAGUIWYHYIRPG-ZETCQYMHSA-N 0 0 182.223 0.796 10 0 ACAERN Cc1ccc([C@@H](O)[C@@H]([NH3+])CO)cc1 77268848 573112047 /nfs/dbraw/zinc/11/20/47/573112047.db2.gz KSNIEIDDILKCPF-VHSXEESVSA-N 0 0 181.235 0.348 10 0 ACAERN CC(C)(O)c1nc2ccccn2n1 259330183 573112085 /nfs/dbraw/zinc/11/20/85/573112085.db2.gz DSCRIUSSQAMERJ-UHFFFAOYSA-N 0 0 177.207 0.957 10 0 ACAERN 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ACAERN Nc1[nH]c(C2CCC2)c(C(=O)[O-])[nH+]1 257953585 573112286 /nfs/dbraw/zinc/11/22/86/573112286.db2.gz WONQQKDSPJWZGY-UHFFFAOYSA-N 0 0 181.195 0.958 10 0 ACAERN CC(C)(C)OC(=O)CNC=O 114742242 573112719 /nfs/dbraw/zinc/11/27/19/573112719.db2.gz AWCUWCRQTQPXLK-UHFFFAOYSA-N 0 0 159.185 0.074 10 0 ACAERN C[C@@H](O)CCNC(=O)C=C1CCC1 308264433 573112753 /nfs/dbraw/zinc/11/27/53/573112753.db2.gz PAPSFWLWZIYHKD-MRVPVSSYSA-N 0 0 183.251 0.984 10 0 ACAERN O=Cc1nnc2cccc(O)n12 258528407 573112688 /nfs/dbraw/zinc/11/26/88/573112688.db2.gz NFBPUOVPCYSEHF-UHFFFAOYSA-N 0 0 163.136 0.247 10 0 ACAERN COC(=O)c1occ2c1NC(=O)CN2 259332506 573112694 /nfs/dbraw/zinc/11/26/94/573112694.db2.gz LBYRFYHPQDZFDU-UHFFFAOYSA-N 0 0 196.162 0.430 10 0 ACAERN C/C=C\[C@H]1CNC(=S)O1 212102801 573112697 /nfs/dbraw/zinc/11/26/97/573112697.db2.gz DTLDZHXLTSHVQS-KQLGLEPJSA-N 0 0 143.211 0.836 10 0 ACAERN COC(=O)c1c2ncncc2cn1C 259332614 573112701 /nfs/dbraw/zinc/11/27/01/573112701.db2.gz LECWOVSIEPGNND-UHFFFAOYSA-N 0 0 191.190 0.755 10 0 ACAERN CNOC[C@H]1CCSC1 258479268 573112703 /nfs/dbraw/zinc/11/27/03/573112703.db2.gz IZUPMFPWIPPWTE-ZCFIWIBFSA-N 0 0 147.243 0.891 10 0 ACAERN CC(C)N(CCO)c1cnn(C)c1 308264521 573112708 /nfs/dbraw/zinc/11/27/08/573112708.db2.gz PEEXXTAUNVUBGT-UHFFFAOYSA-N 0 0 183.255 0.627 10 0 ACAERN O=C1CNCN1CC1(C(F)F)CC1 642844283 573112709 /nfs/dbraw/zinc/11/27/09/573112709.db2.gz AGQOEZBWAQIUMH-UHFFFAOYSA-N 0 0 190.193 0.421 10 0 ACAERN CCOC(=O)N[C@H]1CCCO[C@H]1O 238285848 573112733 /nfs/dbraw/zinc/11/27/33/573112733.db2.gz SSDPYDYFDGMVGF-NKWVEPMBSA-N 0 0 189.211 0.230 10 0 ACAERN c1ccn(N2CCOCC2)c1 88259858 573112741 /nfs/dbraw/zinc/11/27/41/573112741.db2.gz JPLKFYDUTGVARN-UHFFFAOYSA-N 0 0 152.197 0.456 10 0 ACAERN C=COC(=O)C[C@H](C)O 142028816 573112804 /nfs/dbraw/zinc/11/28/04/573112804.db2.gz FLCFJOIUFPJQTO-YFKPBYRVSA-N 0 0 130.143 0.444 10 0 ACAERN OC1CC(c2ccon2)C1 114743221 573112834 /nfs/dbraw/zinc/11/28/34/573112834.db2.gz UOILUJGHIKSYKC-UHFFFAOYSA-N 0 0 139.154 0.913 10 0 ACAERN CCOC[C@@H](F)CO 238286180 573112846 /nfs/dbraw/zinc/11/28/46/573112846.db2.gz XVBGUTTUBWJIAQ-YFKPBYRVSA-N 0 0 122.139 0.353 10 0 ACAERN C[C@@H](O)Cc1noc([C@@H]2CCCO2)n1 257943910 573112853 /nfs/dbraw/zinc/11/28/53/573112853.db2.gz IDVOWEYZAACHAD-RQJHMYQMSA-N 0 0 198.222 0.844 10 0 ACAERN NC1=NO[C@@H](C2CCC2)C1 258479304 573112868 /nfs/dbraw/zinc/11/28/68/573112868.db2.gz JAZPBJAMODCTSU-ZCFIWIBFSA-N 0 0 140.186 0.848 10 0 ACAERN CCc1c(C)[nH]c(=O)c(OC)c1O 238286552 573113514 /nfs/dbraw/zinc/11/35/14/573113514.db2.gz CCYBTSGZCQDBKZ-UHFFFAOYSA-N 0 0 183.207 0.960 10 0 ACAERN CCOC(=O)N[C@H]1CC[C@@H](O)C1 238286151 573112886 /nfs/dbraw/zinc/11/28/86/573112886.db2.gz NQRXYQZCWKHHCF-NKWVEPMBSA-N 0 0 173.212 0.646 10 0 ACAERN CC(=O)C1(c2cc[nH]c2)COC1 259332101 573112914 /nfs/dbraw/zinc/11/29/14/573112914.db2.gz SIBGVIYLFWGJHZ-UHFFFAOYSA-N 0 0 165.192 0.872 10 0 ACAERN CC[C@@H]([NH2+]C)P(=O)([O-])[O-] 142086990 573112919 /nfs/dbraw/zinc/11/29/19/573112919.db2.gz TZMMZJQKFQYLJP-BYPYZUCNSA-N 0 0 153.118 0.120 10 0 ACAERN NC1=CCc2cccnc2O1 104646653 573112936 /nfs/dbraw/zinc/11/29/36/573112936.db2.gz YINOCXVKTZFMHG-UHFFFAOYSA-N 0 0 148.165 0.817 10 0 ACAERN OCCc1ccc2c(c1O)OCCO2 257953874 573112955 /nfs/dbraw/zinc/11/29/55/573112955.db2.gz BDWADMKYDWGKHM-UHFFFAOYSA-N 0 0 196.202 0.698 10 0 ACAERN CCc1ccc(CCO)[n+]([O-])c1 114736115 573112959 /nfs/dbraw/zinc/11/29/59/573112959.db2.gz OKGBUKOLAPLDOZ-UHFFFAOYSA-N 0 0 167.208 0.417 10 0 ACAERN COC(=O)[C@@H](O)c1cccc(O)c1C 257954011 573112961 /nfs/dbraw/zinc/11/29/61/573112961.db2.gz BHQJLLISTXUQGP-VIFPVBQESA-N 0 0 196.202 0.907 10 0 ACAERN O=C([O-])c1cc(C[C@@H]2CCC[NH2+]2)[nH]n1 259332268 573112973 /nfs/dbraw/zinc/11/29/73/573112973.db2.gz SOFGBEDYSIPVEF-LURJTMIESA-N 0 0 195.222 0.402 10 0 ACAERN O=Cc1cn2cc(O)ccc2n1 258479322 573112981 /nfs/dbraw/zinc/11/29/81/573112981.db2.gz JBJVDEAAHFCFPJ-UHFFFAOYSA-N 0 0 162.148 0.852 10 0 ACAERN CC[C@H]1CC(=O)CC(=O)C[C@@H]1O 238286881 573113138 /nfs/dbraw/zinc/11/31/38/573113138.db2.gz RPXSIPMAWABXMC-RCOVLWMOSA-N 0 0 170.208 0.696 10 0 ACAERN CCOc1ccc(N)c(N)c1C(N)=O 238286047 573112991 /nfs/dbraw/zinc/11/29/91/573112991.db2.gz PUHTYHRCPVYOAX-UHFFFAOYSA-N 0 0 195.222 0.349 10 0 ACAERN CNc1c(C(N)=S)c(C)nn1C 82583805 573113020 /nfs/dbraw/zinc/11/30/20/573113020.db2.gz MJEHJKVFBBNNOA-UHFFFAOYSA-N 0 0 184.268 0.404 10 0 ACAERN COC(=O)c1c(N)noc1C 258479298 573113034 /nfs/dbraw/zinc/11/30/34/573113034.db2.gz JATZRSXLISNWHT-UHFFFAOYSA-N 0 0 156.141 0.352 10 0 ACAERN CCN1C(=O)CCCN1CCCO 257944476 573113038 /nfs/dbraw/zinc/11/30/38/573113038.db2.gz VLERDIFMPWGKOW-UHFFFAOYSA-N 0 0 186.255 0.228 10 0 ACAERN CCn1ccc(C(=O)NC)c1N 257944438 573113042 /nfs/dbraw/zinc/11/30/42/573113042.db2.gz RIVVRKUOBKGPAW-UHFFFAOYSA-N 0 0 167.212 0.450 10 0 ACAERN N[C@@H]1C=Nc2ncccc2N1 104645097 573113044 /nfs/dbraw/zinc/11/30/44/573113044.db2.gz XWYYQDFULDYSRK-LURJTMIESA-N 0 0 148.169 0.494 10 0 ACAERN C=Cc1c(N)ncnc1N 104646214 573113055 /nfs/dbraw/zinc/11/30/55/573113055.db2.gz DXTQYGGBNMZRQT-UHFFFAOYSA-N 0 0 136.158 0.284 10 0 ACAERN Cc1ccc(N)[nH]c1=O 104644525 573113076 /nfs/dbraw/zinc/11/30/76/573113076.db2.gz NTTZNANGQSAREX-SCSAIBSYSA-N 0 0 124.143 0.076 10 0 ACAERN COC(=O)[C@H](O)c1cccc(O)c1C 257954009 573113079 /nfs/dbraw/zinc/11/30/79/573113079.db2.gz BHQJLLISTXUQGP-SECBINFHSA-N 0 0 196.202 0.907 10 0 ACAERN CCC[C@@H]([NH3+])C(=O)[S-] 104644715 573113090 /nfs/dbraw/zinc/11/30/90/573113090.db2.gz SWMDCXYSYSMCJM-SCSAIBSYSA-N 0 0 133.216 0.570 10 0 ACAERN OCc1nc(Cc2ccccn2)no1 82583335 573113120 /nfs/dbraw/zinc/11/31/20/573113120.db2.gz STFQDLFWPGSZEF-UHFFFAOYSA-N 0 0 191.190 0.548 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1NC(=O)CCCO 717133434 573113160 /nfs/dbraw/zinc/11/31/60/573113160.db2.gz AHDISSQFCLTYEL-RGOKHQFPSA-N 0 0 197.278 0.920 10 0 ACAERN COC(=O)C(=O)CCc1ncc(C)o1 259601480 573113164 /nfs/dbraw/zinc/11/31/64/573113164.db2.gz GRHWMAXXBPQACO-UHFFFAOYSA-N 0 0 197.190 0.658 10 0 ACAERN CCN1C(=O)OCC[C@@H]1CO 259333071 573113175 /nfs/dbraw/zinc/11/31/75/573113175.db2.gz NLCYWCUKYUVGLE-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN C[C@@H](O)Cc1noc([C@H]2CCCO2)n1 257943906 573113176 /nfs/dbraw/zinc/11/31/76/573113176.db2.gz IDVOWEYZAACHAD-RNFRBKRXSA-N 0 0 198.222 0.844 10 0 ACAERN COCCc1noc(C=O)n1 82583278 573113234 /nfs/dbraw/zinc/11/32/34/573113234.db2.gz PKRRLTAQCOBCAK-UHFFFAOYSA-N 0 0 156.141 0.071 10 0 ACAERN CCOC(=O)N[C@@H]1C=C[C@@H](O)CC1 238286246 573113264 /nfs/dbraw/zinc/11/32/64/573113264.db2.gz WOQPURQIMFLWLJ-HTQZYQBOSA-N 0 0 185.223 0.812 10 0 ACAERN CC[C@@]1(C(N)=O)Cc2ncccc2O1 238286605 573113303 /nfs/dbraw/zinc/11/33/03/573113303.db2.gz NXWXDNNCAXJAPP-JTQLQIEISA-N 0 0 192.218 0.651 10 0 ACAERN CSCc1noc(C=O)n1 82583247 573113309 /nfs/dbraw/zinc/11/33/09/573113309.db2.gz BOFNXJNGKLKOTG-UHFFFAOYSA-N 0 0 158.182 0.745 10 0 ACAERN CC(C)n1nc2c(c1C=O)CNC2 257944824 573113314 /nfs/dbraw/zinc/11/33/14/573113314.db2.gz VOPGKWAJQMMGFM-UHFFFAOYSA-N 0 0 179.223 0.880 10 0 ACAERN CCOC[C@H](C)OCCON 394427540 573113328 /nfs/dbraw/zinc/11/33/28/573113328.db2.gz UHJAFILNILKNKI-ZETCQYMHSA-N 0 0 163.217 0.318 10 0 ACAERN O=Cc1nc(-c2cccnc2)no1 82584713 573113331 /nfs/dbraw/zinc/11/33/31/573113331.db2.gz PVTQONJDNLCJQE-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN CCCO/C=C(/C)C(N)=O 104645363 573113337 /nfs/dbraw/zinc/11/33/37/573113337.db2.gz SXQNHXPXUXTKRB-WAYWQWQTSA-N 0 0 143.186 0.802 10 0 ACAERN CCc1c(OC)nc(=O)[nH]c1C 238286641 573113349 /nfs/dbraw/zinc/11/33/49/573113349.db2.gz CVQWERXKBNXXQL-UHFFFAOYSA-N 0 0 168.196 0.649 10 0 ACAERN CC[C@@H](CCC[NH3+])C(=O)[O-] 104645225 573113357 /nfs/dbraw/zinc/11/33/57/573113357.db2.gz MNEGCHZAKQMXCP-LURJTMIESA-N 0 0 145.202 0.836 10 0 ACAERN COCCNc1cc(N)ccc1N 114715179 573113386 /nfs/dbraw/zinc/11/33/86/573113386.db2.gz FBKBDQUAGGFGNY-UHFFFAOYSA-N 0 0 181.239 0.909 10 0 ACAERN Cc1ccc(=O)ccc1N 104644925 573113390 /nfs/dbraw/zinc/11/33/90/573113390.db2.gz PHUDHPQEZQCANY-UHFFFAOYSA-N 0 0 135.166 0.937 10 0 ACAERN C=CC(=O)N1CC[C@](C)(O)C1 235710260 573113391 /nfs/dbraw/zinc/11/33/91/573113391.db2.gz OUGPRWQMHQXJHY-QMMMGPOBSA-N 0 0 155.197 0.156 10 0 ACAERN CN(C)[C@@H](CCO)C(F)(F)F 238285527 573113396 /nfs/dbraw/zinc/11/33/96/573113396.db2.gz VHWZTRCFLJURHL-YFKPBYRVSA-N 0 0 171.162 0.861 10 0 ACAERN CCOC(=O)N[C@H]1CCCC1=O 238285435 573113401 /nfs/dbraw/zinc/11/34/01/573113401.db2.gz FQFSZAKCCFCKQE-LURJTMIESA-N 0 0 171.196 0.854 10 0 ACAERN O=CN[C@@H]1C[C@H]1C1CC1 717133483 573113607 /nfs/dbraw/zinc/11/36/07/573113607.db2.gz AQIOKHZPKZSUBK-NKWVEPMBSA-N 0 0 125.171 0.531 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2[C@H](O)CCC[C@H]21 257944664 573113411 /nfs/dbraw/zinc/11/34/11/573113411.db2.gz VNALQWZJLVDRPB-BZNPZCIMSA-N 0 0 184.235 0.957 10 0 ACAERN [NH3+]CC1=CC=CCO1 104643677 573113415 /nfs/dbraw/zinc/11/34/15/573113415.db2.gz ISAOEHLAFNWSDW-UHFFFAOYSA-N 0 0 111.144 0.415 10 0 ACAERN COC[C@H](C(N)=O)C(C)C 104643763 573113419 /nfs/dbraw/zinc/11/34/19/573113419.db2.gz QNTHKWWSMRCXAE-LURJTMIESA-N 0 0 145.202 0.390 10 0 ACAERN CC(C)=C(F)C(N)=O 104646741 573113454 /nfs/dbraw/zinc/11/34/54/573113454.db2.gz BTOBKVCRPCGAMB-UHFFFAOYSA-N 0 0 117.123 0.735 10 0 ACAERN CC(C)CN1C(=O)C[C@H](CO)[C@@H]1C 259329963 573113455 /nfs/dbraw/zinc/11/34/55/573113455.db2.gz IVDBJLNVTPZRJZ-DTWKUNHWSA-N 0 0 185.267 0.872 10 0 ACAERN Nc1ccc(N=O)c(=O)[nH]1 104645022 573113460 /nfs/dbraw/zinc/11/34/60/573113460.db2.gz HLMDGPIXOPROBS-UHFFFAOYSA-N 0 0 139.114 0.355 10 0 ACAERN [NH3+][C@H](CCSN=O)C(=O)[O-] 88266179 573113468 /nfs/dbraw/zinc/11/34/68/573113468.db2.gz QWPCKAAAWDCDCW-GSVOUGTGSA-N 0 0 164.186 0.203 10 0 ACAERN C/C=C(\CC)[C@@H]([NH3+])C(=O)[O-] 104645764 573113473 /nfs/dbraw/zinc/11/34/73/573113473.db2.gz LNLPABCKUFFBBD-MXTDHUQFSA-N 0 0 143.186 0.755 10 0 ACAERN CCSC[C@H]1CNC(=O)C1 238286075 573113475 /nfs/dbraw/zinc/11/34/75/573113475.db2.gz CNYVLWRSSHJNNP-ZCFIWIBFSA-N 0 0 159.254 0.876 10 0 ACAERN C=Cc1cnc(C(=O)OC)c(N)n1 143970305 573113478 /nfs/dbraw/zinc/11/34/78/573113478.db2.gz PNDPUMHMVXOQOT-UHFFFAOYSA-N 0 0 179.179 0.488 10 0 ACAERN CC[C@H]([NH2+]C)P(=O)([O-])[O-] 142087165 573113494 /nfs/dbraw/zinc/11/34/94/573113494.db2.gz TZMMZJQKFQYLJP-SCSAIBSYSA-N 0 0 153.118 0.120 10 0 ACAERN C[C@H]1CCC=N[C@H]1N 104646507 573113521 /nfs/dbraw/zinc/11/35/21/573113521.db2.gz HMQBKWQEHOEKFG-NTSWFWBYSA-N 0 0 112.176 0.772 10 0 ACAERN C/C=C(/C)[C@@H](N)C(=O)OC 104645770 573113534 /nfs/dbraw/zinc/11/35/34/573113534.db2.gz YYXRGMFHJYJKCU-WWVFMHICSA-N 0 0 143.186 0.453 10 0 ACAERN CCO[C@@H](CC)CC(N)=O 104643752 573113558 /nfs/dbraw/zinc/11/35/58/573113558.db2.gz MDQRHADLSXZLQK-LURJTMIESA-N 0 0 145.202 0.677 10 0 ACAERN COc1cc(N)cc2c1N(C)C(=O)C2 257944507 573113565 /nfs/dbraw/zinc/11/35/65/573113565.db2.gz RJRMPCGSIYTKRK-UHFFFAOYSA-N 0 0 192.218 0.796 10 0 ACAERN COC(=O)N[C@H](CO)CC1CCC1 308261955 573113566 /nfs/dbraw/zinc/11/35/66/573113566.db2.gz NBLHXFGCORLWMQ-QMMMGPOBSA-N 0 0 187.239 0.894 10 0 ACAERN Cc1cccnc1-c1noc(CO)n1 82583381 573113567 /nfs/dbraw/zinc/11/35/67/573113567.db2.gz QPQBCKYOOCHIHC-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN CC[P@@](=O)([O-])[C@H](C)[NH3+] 104644729 573113573 /nfs/dbraw/zinc/11/35/73/573113573.db2.gz CADNIQWYBKAMKW-SCSAIBSYSA-N 0 0 137.119 0.581 10 0 ACAERN Cn1cnc(CO)c1Cl 114722269 573113955 /nfs/dbraw/zinc/11/39/55/573113955.db2.gz PVSHIFKGTPDYKF-UHFFFAOYSA-N 0 0 146.577 0.566 10 0 ACAERN C[C@H](O)c1cc(Br)no1 642844160 573113957 /nfs/dbraw/zinc/11/39/57/573113957.db2.gz JZKMZJIALYMPNC-VKHMYHEASA-N 0 0 192.012 0.621 10 0 ACAERN NC1=NO[C@H]2CCCC[C@@H]12 104645997 573113932 /nfs/dbraw/zinc/11/39/32/573113932.db2.gz OBHJTAQSJUJVML-RITPCOANSA-N 0 0 140.186 0.848 10 0 ACAERN OC[C@H]1CC(F)(F)[C@H]1F 142071102 573113937 /nfs/dbraw/zinc/11/39/37/573113937.db2.gz ICKNSHDMMUCLHB-DMTCNVIQSA-N 0 0 140.104 0.972 10 0 ACAERN CC[C@H](C)N(C#N)C(N)=O 104645950 573113942 /nfs/dbraw/zinc/11/39/42/573113942.db2.gz KRHDLWJRRUERFT-YFKPBYRVSA-N 0 0 141.174 0.647 10 0 ACAERN C[C@H]1CCN(c2cncc(C[NH3+])n2)C1 85694188 573113966 /nfs/dbraw/zinc/11/39/66/573113966.db2.gz JBCJLVGKFRYPDK-QMMMGPOBSA-N 0 0 192.266 0.782 10 0 ACAERN COCc1noc(C=O)n1 82583286 573113990 /nfs/dbraw/zinc/11/39/90/573113990.db2.gz AMALJVFSFRHREV-UHFFFAOYSA-N 0 0 142.114 0.029 10 0 ACAERN CCOC(=O)[C@]1(C)C[C@H](C)CNC1=O 238285522 573114015 /nfs/dbraw/zinc/11/40/15/573114015.db2.gz YFQBAMDZVNIFAW-OIBJUYFYSA-N 0 0 199.250 0.712 10 0 ACAERN CCOC(=O)N[C@H]1CCCOC1=O 238285809 573114023 /nfs/dbraw/zinc/11/40/23/573114023.db2.gz NHYSYKYOIMHNMK-LURJTMIESA-N 0 0 187.195 0.438 10 0 ACAERN C[C@H](O)CN1C(=O)CSC1=O 88282612 573114072 /nfs/dbraw/zinc/11/40/72/573114072.db2.gz IPTSHGKUGBROAG-BYPYZUCNSA-N 0 0 175.209 0.063 10 0 ACAERN CC[P@@](=O)([O-])[C@@H](C)[NH3+] 104644723 573114090 /nfs/dbraw/zinc/11/40/90/573114090.db2.gz CADNIQWYBKAMKW-BYPYZUCNSA-N 0 0 137.119 0.581 10 0 ACAERN CC[N@@H+]1CCOC[C@@H]1CCC(=O)[O-] 259332962 573114116 /nfs/dbraw/zinc/11/41/16/573114116.db2.gz NJZPYLHLYONGKI-QMMMGPOBSA-N 0 0 187.239 0.572 10 0 ACAERN O=C1[C@H]2CCC[C@@H]12 142059441 573114147 /nfs/dbraw/zinc/11/41/47/573114147.db2.gz CXTZXPAKKHLMDR-SYDPRGILSA-N 0 0 96.129 0.985 10 0 ACAERN CCOC(=O)[C@]1(C)C[C@@H](C)CNC1=O 238285423 573114148 /nfs/dbraw/zinc/11/41/48/573114148.db2.gz YFQBAMDZVNIFAW-GMSGAONNSA-N 0 0 199.250 0.712 10 0 ACAERN COCC[C@H](COC)C(=O)OC 258232845 573114169 /nfs/dbraw/zinc/11/41/69/573114169.db2.gz RNFIELQKQXCIEI-SSDOTTSWSA-N 0 0 176.212 0.459 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H]1CCOC 238286000 573114184 /nfs/dbraw/zinc/11/41/84/573114184.db2.gz FFHJQUSIFCONBS-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@@H](O)c1cnn(CC)n1 238285337 573114190 /nfs/dbraw/zinc/11/41/90/573114190.db2.gz IWLAURSJYLXJQE-SSDOTTSWSA-N 0 0 155.201 0.741 10 0 ACAERN OCc1nc(Cc2ccncc2)no1 82583354 573114192 /nfs/dbraw/zinc/11/41/92/573114192.db2.gz VYRDVCHCZRUIPD-UHFFFAOYSA-N 0 0 191.190 0.548 10 0 ACAERN CC(C)(C)N1C(=O)OC[C@@H]1CO 257944123 573114321 /nfs/dbraw/zinc/11/43/21/573114321.db2.gz CHQHVNDDTMXRIK-LURJTMIESA-N 0 0 173.212 0.598 10 0 ACAERN [NH3+]Cc1cncc(N2CCCCC2)n1 85693781 573114332 /nfs/dbraw/zinc/11/43/32/573114332.db2.gz RQXFEWSOENTFNH-UHFFFAOYSA-N 0 0 192.266 0.926 10 0 ACAERN CC[C@@H](C)N(C#N)C(N)=O 104645946 573114333 /nfs/dbraw/zinc/11/43/33/573114333.db2.gz KRHDLWJRRUERFT-RXMQYKEDSA-N 0 0 141.174 0.647 10 0 ACAERN CC[C@@H](C)NC(=[NH2+])[N-]C(=O)OC 238286068 573114334 /nfs/dbraw/zinc/11/43/34/573114334.db2.gz WCXADLOQVDLYHG-RXMQYKEDSA-N 0 0 173.216 0.665 10 0 ACAERN CSCc1noc(CO)n1 82583353 573114875 /nfs/dbraw/zinc/11/48/75/573114875.db2.gz GHDVODAKWWHICC-UHFFFAOYSA-N 0 0 160.198 0.425 10 0 ACAERN O=C([O-])c1cc(C[C@H]2CCC[NH2+]2)[nH]n1 259332274 573114370 /nfs/dbraw/zinc/11/43/70/573114370.db2.gz SOFGBEDYSIPVEF-ZCFIWIBFSA-N 0 0 195.222 0.402 10 0 ACAERN CC[C@@H](C)NNC(N)=S 104647272 573114391 /nfs/dbraw/zinc/11/43/91/573114391.db2.gz SSTJBYCLJZNGSW-SCSAIBSYSA-N 0 0 147.247 0.123 10 0 ACAERN NC1OC=CC1=O 104646436 573114398 /nfs/dbraw/zinc/11/43/98/573114398.db2.gz RVTOFGBKWNLTIH-UHFFFAOYSA-N 0 0 99.089 0.567 10 0 ACAERN CC[C@@H]1C(=O)CC[C@@H]2C(=O)NC(=O)[C@H]12 238286181 573114405 /nfs/dbraw/zinc/11/44/05/573114405.db2.gz CKNWYOLWLMGHAV-GKROBHDKSA-N 0 0 195.218 0.264 10 0 ACAERN CC(C)N(C)c1cncc(C[NH3+])n1 85693761 573114454 /nfs/dbraw/zinc/11/44/54/573114454.db2.gz MOCOVBGVLZXXDY-UHFFFAOYSA-N 0 0 180.255 0.780 10 0 ACAERN CCC[C@H](O)C(=O)c1cnn(C)n1 308261837 573114469 /nfs/dbraw/zinc/11/44/69/573114469.db2.gz MXUOPWIOEPXWQF-ZETCQYMHSA-N 0 0 183.211 0.159 10 0 ACAERN CCc1c(N)c(N)nn1C 104644943 573114471 /nfs/dbraw/zinc/11/44/71/573114471.db2.gz RFXIBRGDMRRTET-UHFFFAOYSA-N 0 0 140.190 0.147 10 0 ACAERN CCC[C@@H](O)C(=O)c1cnn(C)n1 308261836 573114480 /nfs/dbraw/zinc/11/44/80/573114480.db2.gz MXUOPWIOEPXWQF-SSDOTTSWSA-N 0 0 183.211 0.159 10 0 ACAERN C[C@H]1CCCN1c1cncc(C[NH3+])n1 85693622 573114500 /nfs/dbraw/zinc/11/45/00/573114500.db2.gz SAZXOBGUWQAIKK-QMMMGPOBSA-N 0 0 192.266 0.924 10 0 ACAERN Cc1cc(C(=O)CN)c(C)[nH]1 82587530 573114502 /nfs/dbraw/zinc/11/45/02/573114502.db2.gz ZSDMFSQHWUNWKD-UHFFFAOYSA-N 0 0 152.197 0.773 10 0 ACAERN CC[C@H](C)NNC(N)=S 104647276 573114513 /nfs/dbraw/zinc/11/45/13/573114513.db2.gz SSTJBYCLJZNGSW-BYPYZUCNSA-N 0 0 147.247 0.123 10 0 ACAERN C[C@@]1(C(N)=O)CCC=CO1 104646450 573114523 /nfs/dbraw/zinc/11/45/23/573114523.db2.gz OJOOWCVCCMLZRP-ZETCQYMHSA-N 0 0 141.170 0.555 10 0 ACAERN C[C@H]1C[C@@H](n2cnnc2CO)CCO1 235710291 573114527 /nfs/dbraw/zinc/11/45/27/573114527.db2.gz OCNPRPKCOAOWLW-YUMQZZPRSA-N 0 0 197.238 0.510 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](C(C)=O)[C@@H]1C 238285942 573114570 /nfs/dbraw/zinc/11/45/70/573114570.db2.gz IWDLBLYERMXTNR-MHSYXAOVSA-N 0 0 169.224 0.736 10 0 ACAERN OCc1nc(-c2ncccn2)no1 82583346 573114574 /nfs/dbraw/zinc/11/45/74/573114574.db2.gz PXRQMPNLWCNSPQ-UHFFFAOYSA-N 0 0 178.151 0.019 10 0 ACAERN CC[N@@H+]1CCOC[C@H]1CCC(=O)[O-] 259332959 573114621 /nfs/dbraw/zinc/11/46/21/573114621.db2.gz NJZPYLHLYONGKI-MRVPVSSYSA-N 0 0 187.239 0.572 10 0 ACAERN C[C@@H]1[C@H](N)C(=O)OC1(C)C 104644963 573114624 /nfs/dbraw/zinc/11/46/24/573114624.db2.gz NXJMFYFZUFURNM-UHNVWZDZSA-N 0 0 143.186 0.285 10 0 ACAERN NC(=O)Oc1ccc[nH]1 104646689 573114643 /nfs/dbraw/zinc/11/46/43/573114643.db2.gz OTJVNGKMERGPIY-UHFFFAOYSA-N 0 0 126.115 0.472 10 0 ACAERN C=C(SC(N)=[NH2+])C(=O)[O-] 104645670 573114660 /nfs/dbraw/zinc/11/46/60/573114660.db2.gz MJYLCYIHFGCZOP-UHFFFAOYSA-N 0 0 146.171 0.211 10 0 ACAERN CC(C)Oc1cncc(CO)n1 85695623 573114662 /nfs/dbraw/zinc/11/46/62/573114662.db2.gz DOBQFZAPQXUQDL-UHFFFAOYSA-N 0 0 168.196 0.756 10 0 ACAERN CSCNC(N)=S 104644696 573114665 /nfs/dbraw/zinc/11/46/65/573114665.db2.gz NGQKXCLEXSMZCX-UHFFFAOYSA-N 0 0 136.245 0.140 10 0 ACAERN Cc1c(N)cc(O)cc1O 104644170 573114677 /nfs/dbraw/zinc/11/46/77/573114677.db2.gz DAFSGFPUBGMBJF-UHFFFAOYSA-N 0 0 139.154 0.988 10 0 ACAERN Nc1ccccc(N)c1=O 104644782 573114883 /nfs/dbraw/zinc/11/48/83/573114883.db2.gz DMJKJWYREMZBJC-UHFFFAOYSA-N 0 0 136.154 0.211 10 0 ACAERN O=Cc1nc(CC(F)(F)F)no1 82583280 573114692 /nfs/dbraw/zinc/11/46/92/573114692.db2.gz YTGGOTZCXPEXJQ-UHFFFAOYSA-N 0 0 180.085 0.987 10 0 ACAERN CCNC(=O)C(=O)c1ccc[nH]1 143961135 573114694 /nfs/dbraw/zinc/11/46/94/573114694.db2.gz WYHMBDJWGLISRA-UHFFFAOYSA-N 0 0 166.180 0.334 10 0 ACAERN C[C@H]1C[C@H]1C(N)=S 88359115 573114766 /nfs/dbraw/zinc/11/47/66/573114766.db2.gz GXXZWCVMSQNCGP-IUYQGCFVSA-N 0 0 115.201 0.929 10 0 ACAERN CCSC[C@H]([NH3+])CC(=O)[O-] 238285548 573114821 /nfs/dbraw/zinc/11/48/21/573114821.db2.gz SVIDJVAZRGGUPL-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN CN(N)c1ccccc1N 104644792 573114841 /nfs/dbraw/zinc/11/48/41/573114841.db2.gz LQMFMBGYAQXRRX-UHFFFAOYSA-N 0 0 137.186 0.579 10 0 ACAERN C/C(=C/Cl)C(N)=O 104646717 573114861 /nfs/dbraw/zinc/11/48/61/573114861.db2.gz IZXWOWLWJRAYNI-IHWYPQMZSA-N 0 0 119.551 0.614 10 0 ACAERN CON(C)C(=O)c1cc(C)nn1C 88324404 573114864 /nfs/dbraw/zinc/11/48/64/573114864.db2.gz IDHCBMNZNMMHRJ-UHFFFAOYSA-N 0 0 183.211 0.362 10 0 ACAERN CNC(=O)COC(=O)C[C@@H]1C[C@H]1C 308266493 573115326 /nfs/dbraw/zinc/11/53/26/573115326.db2.gz PVZZOPWMABHETA-RQJHMYQMSA-N 0 0 185.223 0.322 10 0 ACAERN CNC(=O)COC(=O)C[C@H]1C[C@@H]1C 308266489 573115260 /nfs/dbraw/zinc/11/52/60/573115260.db2.gz PVZZOPWMABHETA-NKWVEPMBSA-N 0 0 185.223 0.322 10 0 ACAERN Nc1ccc2c(c1)N[C@@H]2O 104644128 573115265 /nfs/dbraw/zinc/11/52/65/573115265.db2.gz USKBZIYGDNAWFP-SSDOTTSWSA-N 0 0 136.154 0.685 10 0 ACAERN C[C@@H](NC1=NCCO1)C(F)(F)F 142083902 573115289 /nfs/dbraw/zinc/11/52/89/573115289.db2.gz RDVUWFNWFGWCEQ-SCSAIBSYSA-N 0 0 182.145 0.913 10 0 ACAERN Cc1nnc2ccc(N)nn12 104645981 573115309 /nfs/dbraw/zinc/11/53/09/573115309.db2.gz FYEHMNBJPAUSAP-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN COC(=O)c1cncc(=S)[nH]1 85680867 573115329 /nfs/dbraw/zinc/11/53/29/573115329.db2.gz GUEHHCWCLASWIH-UHFFFAOYSA-N 0 0 170.193 0.552 10 0 ACAERN CC[C@H]1CC(=O)[C@@]1(C)O 238287794 573115339 /nfs/dbraw/zinc/11/53/39/573115339.db2.gz VGRDSZGYUWMMHF-FSPLSTOPSA-N 0 0 128.171 0.736 10 0 ACAERN CN(C)[C@@H](NN)c1ccc(F)cc1 259331172 573115348 /nfs/dbraw/zinc/11/53/48/573115348.db2.gz YKYMVZIAJFBTOH-SECBINFHSA-N 0 0 183.230 0.849 10 0 ACAERN CC1(C)O[C@@H](CO)[C@H](c2c[nH]cn2)O1 144073431 573115360 /nfs/dbraw/zinc/11/53/60/573115360.db2.gz IOWVXIDAQVKDJT-YUMQZZPRSA-N 0 0 198.222 0.595 10 0 ACAERN Cc1nn(C)c(N(C)C)c1C(N)=S 82583896 573115378 /nfs/dbraw/zinc/11/53/78/573115378.db2.gz BLHMANPSXKSLIP-UHFFFAOYSA-N 0 0 198.295 0.429 10 0 ACAERN C[C@H]1CCC=N[C@@H]1N 104646495 573115387 /nfs/dbraw/zinc/11/53/87/573115387.db2.gz HMQBKWQEHOEKFG-WDSKDSINSA-N 0 0 112.176 0.772 10 0 ACAERN CC(C)N(C)c1cncc(CO)n1 85695251 573115401 /nfs/dbraw/zinc/11/54/01/573115401.db2.gz LCAAYRLIQNSQBF-UHFFFAOYSA-N 0 0 181.239 0.814 10 0 ACAERN C[C@H]([NH3+])Cc1ccc(O)cc1C(=O)[O-] 143982641 573115459 /nfs/dbraw/zinc/11/54/59/573115459.db2.gz QPQBZBQKMFJPRL-LURJTMIESA-N 0 0 195.218 0.980 10 0 ACAERN CC[C@@H]1C(=O)N[C@H]1[C@@H](C)CO 238288185 573115461 /nfs/dbraw/zinc/11/54/61/573115461.db2.gz WYIXGAGXBZAZIL-ACZMJKKPSA-N 0 0 157.213 0.139 10 0 ACAERN [NH3+]Cc1cncc(-n2cccn2)n1 85694597 573115480 /nfs/dbraw/zinc/11/54/80/573115480.db2.gz ZSJJZXJWBGOKPO-UHFFFAOYSA-N 0 0 175.195 0.121 10 0 ACAERN N[C@@H]1C=Nc2cccnc2N1 104645087 573115481 /nfs/dbraw/zinc/11/54/81/573115481.db2.gz CNGHOYZDXYXANY-LURJTMIESA-N 0 0 148.169 0.494 10 0 ACAERN CCc1cc(C(N)=O)on1 104643651 573115533 /nfs/dbraw/zinc/11/55/33/573115533.db2.gz JMVQTPHKJZWESY-UHFFFAOYSA-N 0 0 140.142 0.336 10 0 ACAERN COC(/C=C/N)OC 104654301 573127413 /nfs/dbraw/zinc/12/74/13/573127413.db2.gz YODLVJKMAPKBLM-ONEGZZNKSA-N 0 0 117.148 0.078 10 0 ACAERN CC(C)N(C#N)C(N)=O 104653829 573128236 /nfs/dbraw/zinc/12/82/36/573128236.db2.gz UOEFURFCZPRWCA-UHFFFAOYSA-N 0 0 127.147 0.257 10 0 ACAERN CCOc1c(C(N)=S)c(C)nn1C 82583993 573115559 /nfs/dbraw/zinc/11/55/59/573115559.db2.gz KSERBXCWMRAWBF-UHFFFAOYSA-N 0 0 199.279 0.761 10 0 ACAERN OCc1nc(C[C@@H]2CCCO2)no1 82583331 573115574 /nfs/dbraw/zinc/11/55/74/573115574.db2.gz CWGHCLMODLYDHA-LURJTMIESA-N 0 0 184.195 0.283 10 0 ACAERN C[NH2+]Cc1cncc(N(C)C)n1 85693791 573115605 /nfs/dbraw/zinc/11/56/05/573115605.db2.gz ZUWBWSHMZXZQEB-UHFFFAOYSA-N 0 0 166.228 0.262 10 0 ACAERN Cn1cncc1C(F)(F)CO 258530331 573117922 /nfs/dbraw/zinc/11/79/22/573117922.db2.gz NGCFODFZDSDTBZ-UHFFFAOYSA-N 0 0 162.139 0.504 10 0 ACAERN Cn1ccnc1C(=O)[C@@H]1CCCO1 88362418 573115845 /nfs/dbraw/zinc/11/58/45/573115845.db2.gz NMBPMNVCECWKEU-ZETCQYMHSA-N 0 0 180.207 0.782 10 0 ACAERN Cn1cc([C@@H](O)[C@H]2CCCO2)cn1 88330607 573115624 /nfs/dbraw/zinc/11/56/24/573115624.db2.gz SGADEEDDXDYTIC-RKDXNWHRSA-N 0 0 182.223 0.633 10 0 ACAERN [NH3+]Cc1cncc(O[C@@H]2CCOC2)n1 85695172 573115663 /nfs/dbraw/zinc/11/56/63/573115663.db2.gz TXYJVPKJDUOAKR-MRVPVSSYSA-N 0 0 195.222 0.103 10 0 ACAERN CNC(=O)COC(=O)C[C@H]1C[C@H]1C 308266491 573115683 /nfs/dbraw/zinc/11/56/83/573115683.db2.gz PVZZOPWMABHETA-RNFRBKRXSA-N 0 0 185.223 0.322 10 0 ACAERN O[C@H]1COC[C@H]1c1cnsc1 687982859 573115692 /nfs/dbraw/zinc/11/56/92/573115692.db2.gz LOAKHUQYHXDYEN-BQBZGAKWSA-N 0 0 171.221 0.618 10 0 ACAERN [NH3+]Cc1cncc(O[C@H]2CCOC2)n1 85695174 573115712 /nfs/dbraw/zinc/11/57/12/573115712.db2.gz TXYJVPKJDUOAKR-QMMMGPOBSA-N 0 0 195.222 0.103 10 0 ACAERN O=C(N1CCSCC1)n1ccnc1 88329874 573115719 /nfs/dbraw/zinc/11/57/19/573115719.db2.gz AJSBOOQUPNBMGI-UHFFFAOYSA-N 0 0 197.263 0.900 10 0 ACAERN CNc1nc(F)nc(F)c1F 142055218 573115730 /nfs/dbraw/zinc/11/57/30/573115730.db2.gz OVHKNEPRHPCOHX-UHFFFAOYSA-N 0 0 163.102 0.936 10 0 ACAERN CCn1c(=O)n(CC)c2oc(=O)[n-]c21 238287317 573115852 /nfs/dbraw/zinc/11/58/52/573115852.db2.gz RPJKIQXIMQTIIL-UHFFFAOYSA-N 0 0 197.194 0.124 10 0 ACAERN CC[C@@H]1C(=O)NCC[C@H]1COC 238287768 573115757 /nfs/dbraw/zinc/11/57/57/573115757.db2.gz DHFISLRCKRLKDX-YUMQZZPRSA-N 0 0 171.240 0.795 10 0 ACAERN CC[C@@H]1C(=O)OC[C@H]1CC(=O)NC 238287427 573115822 /nfs/dbraw/zinc/11/58/22/573115822.db2.gz JQYYCHIRWPKYSB-RQJHMYQMSA-N 0 0 185.223 0.322 10 0 ACAERN COCCC(=O)OCCC1(O)CC1 308266991 573115866 /nfs/dbraw/zinc/11/58/66/573115866.db2.gz PZSVQBMTVNCJDD-UHFFFAOYSA-N 0 0 188.223 0.481 10 0 ACAERN CCSC(=O)c1cnn(C)c1N 257944593 573115870 /nfs/dbraw/zinc/11/58/70/573115870.db2.gz RKNMNAKPKSUTFT-UHFFFAOYSA-N 0 0 185.252 0.896 10 0 ACAERN Cc1ccc(N)[nH]c1=O 104644529 573115936 /nfs/dbraw/zinc/11/59/36/573115936.db2.gz NTTZNANGQSAREX-BYPYZUCNSA-N 0 0 124.143 0.076 10 0 ACAERN CCOC[C@@H]1CNC(=O)C1 238287753 573115937 /nfs/dbraw/zinc/11/59/37/573115937.db2.gz GVYSQKKDZROOTP-LURJTMIESA-N 0 0 143.186 0.159 10 0 ACAERN CCN(C)c1cncc(CO)n1 85695280 573115975 /nfs/dbraw/zinc/11/59/75/573115975.db2.gz OAQVCBQXQNRDRY-UHFFFAOYSA-N 0 0 167.212 0.425 10 0 ACAERN O=C1CCCN1CC1CC(O)C1 123659763 573115981 /nfs/dbraw/zinc/11/59/81/573115981.db2.gz ZJNLYOUISOHDAP-UHFFFAOYSA-N 0 0 169.224 0.380 10 0 ACAERN COC(=O)[C@H](O)[C@@]1(C)CCCC1=O 144014156 573115992 /nfs/dbraw/zinc/11/59/92/573115992.db2.gz ZHBQPUSEPMSVIM-CBAPKCEASA-N 0 0 186.207 0.280 10 0 ACAERN CCSN1C(=O)NC(C)(C)C1=O 238287344 573116012 /nfs/dbraw/zinc/11/60/12/573116012.db2.gz VPRYYRUNSJTGGE-UHFFFAOYSA-N 0 0 188.252 0.985 10 0 ACAERN COc1cccn2c(CO)ncc12 257944768 573116013 /nfs/dbraw/zinc/11/60/13/573116013.db2.gz VNVWCYIKGIBCPV-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN CC[C@@H](OC)OCCO 238287824 573116056 /nfs/dbraw/zinc/11/60/56/573116056.db2.gz HXFJSYHLJUKSBL-LURJTMIESA-N 0 0 134.175 0.378 10 0 ACAERN Cn1cc([C@H](O)[C@@H]2CCCO2)cn1 88330604 573116077 /nfs/dbraw/zinc/11/60/77/573116077.db2.gz SGADEEDDXDYTIC-IUCAKERBSA-N 0 0 182.223 0.633 10 0 ACAERN CCc1n[nH]cc1C(=O)OCCO 308268002 573116181 /nfs/dbraw/zinc/11/61/81/573116181.db2.gz QLULSHFTVVTGFL-UHFFFAOYSA-N 0 0 184.195 0.121 10 0 ACAERN C[NH2+]Cc1cncc(OC)n1 85694815 573116259 /nfs/dbraw/zinc/11/62/59/573116259.db2.gz LCAUCNZZQIIEHL-UHFFFAOYSA-N 0 0 153.185 0.205 10 0 ACAERN C[C@H](O)c1cc(N)cc(N)c1 142052563 573116212 /nfs/dbraw/zinc/11/62/12/573116212.db2.gz IXRSNJFYFRCUGY-YFKPBYRVSA-N 0 0 152.197 0.904 10 0 ACAERN CNc1cc2c(cc1F)C(=O)NCO2 142080071 573116230 /nfs/dbraw/zinc/11/62/30/573116230.db2.gz VTNGEMDEEHFJLF-UHFFFAOYSA-N 0 0 196.181 0.947 10 0 ACAERN N[C@H]1C=Nc2cccnc2N1 104645090 573116240 /nfs/dbraw/zinc/11/62/40/573116240.db2.gz CNGHOYZDXYXANY-ZCFIWIBFSA-N 0 0 148.169 0.494 10 0 ACAERN Cc1cnn2c(N)ncnc12 104644418 573116255 /nfs/dbraw/zinc/11/62/55/573116255.db2.gz ZEIUYCHYRVQCLI-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN CN(C)c1cncc(C[NH3+])n1 85693793 573116270 /nfs/dbraw/zinc/11/62/70/573116270.db2.gz LSAYEMGDOPZDQK-UHFFFAOYSA-N 0 0 152.201 0.001 10 0 ACAERN CC(C)[C@@H](O)[C@@H](C)C(N)=O 104645703 573116272 /nfs/dbraw/zinc/11/62/72/573116272.db2.gz INLHIWDROMGPPJ-PHDIDXHHSA-N 0 0 145.202 0.125 10 0 ACAERN C[NH2+][C@@H](C)n1cc(OC)cn1 257944316 573116299 /nfs/dbraw/zinc/11/62/99/573116299.db2.gz LTDGZVIPXSIKJR-ZCFIWIBFSA-N 0 0 155.201 0.630 10 0 ACAERN CC(C)CN(N)C(N)=S 104651119 573120055 /nfs/dbraw/zinc/12/00/55/573120055.db2.gz ANHYMZSAJUXZIP-UHFFFAOYSA-N 0 0 147.247 0.062 10 0 ACAERN C[C@H](O)C(=O)OCC(=O)C(C)(C)C 308267561 573116332 /nfs/dbraw/zinc/11/63/32/573116332.db2.gz QMVUEUGNZHAXAH-LURJTMIESA-N 0 0 188.223 0.526 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2[C@@H]1CCC[C@H]2O 257944673 573116333 /nfs/dbraw/zinc/11/63/33/573116333.db2.gz VNALQWZJLVDRPB-RBXMUDONSA-N 0 0 184.235 0.957 10 0 ACAERN CC(C)Cn1[n-]c(CC[NH3+])cc1=O 123665375 573116334 /nfs/dbraw/zinc/11/63/34/573116334.db2.gz HDXQYXUVSKKSPQ-UHFFFAOYSA-N 0 0 183.255 0.580 10 0 ACAERN Cc1cnn(-c2cncc(CO)n2)c1 85695535 573116335 /nfs/dbraw/zinc/11/63/35/573116335.db2.gz CJYZROFIBWZQCA-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN Nc1cnnn1-c1ccccc1F 257944592 573116361 /nfs/dbraw/zinc/11/63/61/573116361.db2.gz VMHRFENVUSTMBL-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN COCC(=O)NC[C@H]1CCCC1=O 308266982 573116374 /nfs/dbraw/zinc/11/63/74/573116374.db2.gz PZPVKMVXACFFKP-SSDOTTSWSA-N 0 0 185.223 0.118 10 0 ACAERN CC1=CC=C2SC(=O)CN2[C@H]1[NH3+] 142081452 573116378 /nfs/dbraw/zinc/11/63/78/573116378.db2.gz JUQUZEDNSGSWGB-MRVPVSSYSA-N 0 0 182.248 0.648 10 0 ACAERN COC(=O)C(=O)C1CCC1 114747177 573116379 /nfs/dbraw/zinc/11/63/79/573116379.db2.gz HIMCLADKZKFCGZ-UHFFFAOYSA-N 0 0 142.154 0.529 10 0 ACAERN C[C@@H]1CCC=N[C@@H]1N 104646491 573116427 /nfs/dbraw/zinc/11/64/27/573116427.db2.gz HMQBKWQEHOEKFG-RITPCOANSA-N 0 0 112.176 0.772 10 0 ACAERN N[C@H]1C=Nc2ncccc2N1 104645094 573116454 /nfs/dbraw/zinc/11/64/54/573116454.db2.gz XWYYQDFULDYSRK-ZCFIWIBFSA-N 0 0 148.169 0.494 10 0 ACAERN Cc1cc(=O)cccc1N 104646243 573116462 /nfs/dbraw/zinc/11/64/62/573116462.db2.gz MWYABHIBKWIHJZ-UHFFFAOYSA-N 0 0 135.166 0.937 10 0 ACAERN CC[C@@H](OC)[C@@]1(C)NC(=O)NC1=O 238288062 573116488 /nfs/dbraw/zinc/11/64/88/573116488.db2.gz NKEDDWYQQXRSJK-SVGQVSJJSA-N 0 0 186.211 0.010 10 0 ACAERN CC(C)=C(C[NH3+])C(=O)[O-] 104644756 573116516 /nfs/dbraw/zinc/11/65/16/573116516.db2.gz DGCJUZFFCRVOHQ-UHFFFAOYSA-N 0 0 129.159 0.366 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H](N)c1ccc(C)o1 259331018 573116543 /nfs/dbraw/zinc/11/65/43/573116543.db2.gz JBYBAMGVUOZQGS-JGVFFNPUSA-N 0 0 198.222 0.260 10 0 ACAERN N#CNCC(F)F 88266765 573116556 /nfs/dbraw/zinc/11/65/56/573116556.db2.gz LJGQDYNHNJZDRN-UHFFFAOYSA-N 0 0 106.075 0.322 10 0 ACAERN CCN(C)c1nc(N)nc2nc[nH]c12 142068924 573116562 /nfs/dbraw/zinc/11/65/62/573116562.db2.gz MJFSSASHHMFAMA-UHFFFAOYSA-N 0 0 192.226 0.391 10 0 ACAERN CCC[C@](O)(CC)C(N)=O 104643766 573116598 /nfs/dbraw/zinc/11/65/98/573116598.db2.gz WIMBMTLEAYHHAH-SSDOTTSWSA-N 0 0 145.202 0.413 10 0 ACAERN CNOCCCCCOC 257944518 573116611 /nfs/dbraw/zinc/11/66/11/573116611.db2.gz LUUXIZBPQOBDSV-UHFFFAOYSA-N 0 0 147.218 0.954 10 0 ACAERN CC(=O)Nc1ncnc(C)n1 144072684 573116616 /nfs/dbraw/zinc/11/66/16/573116616.db2.gz VNCYXAWRFNTKLC-UHFFFAOYSA-N 0 0 152.157 0.138 10 0 ACAERN CCC[C@H]([NH3+])C(=O)[S-] 104644712 573116646 /nfs/dbraw/zinc/11/66/46/573116646.db2.gz SWMDCXYSYSMCJM-BYPYZUCNSA-N 0 0 133.216 0.570 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H](N)c1ccc(C)o1 259331025 573116673 /nfs/dbraw/zinc/11/66/73/573116673.db2.gz JBYBAMGVUOZQGS-YUMQZZPRSA-N 0 0 198.222 0.260 10 0 ACAERN CC[C@H]1CC(=O)C[C@H]1O 238287429 573116686 /nfs/dbraw/zinc/11/66/86/573116686.db2.gz TVHAOMQRNURDGT-CAHLUQPWSA-N 0 0 128.171 0.736 10 0 ACAERN CCOC(=O)Nc1c[nH]cn1 238288028 573116726 /nfs/dbraw/zinc/11/67/26/573116726.db2.gz PYNKFMMSXJLXHN-UHFFFAOYSA-N 0 0 155.157 0.978 10 0 ACAERN O[C@@H]1COC[C@H]1c1cnsc1 687982862 573117543 /nfs/dbraw/zinc/11/75/43/573117543.db2.gz LOAKHUQYHXDYEN-NKWVEPMBSA-N 0 0 171.221 0.618 10 0 ACAERN CC(=O)NOCC(C)C 88346206 573116755 /nfs/dbraw/zinc/11/67/55/573116755.db2.gz HIFQBEBSFCRAMV-UHFFFAOYSA-N 0 0 131.175 0.710 10 0 ACAERN Cc1ccn(-c2cncc(CO)n2)n1 85695546 573116763 /nfs/dbraw/zinc/11/67/63/573116763.db2.gz ZEAADCQJXFSXMB-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN O=Cc1nc(Cc2ccncc2)no1 82583249 573116780 /nfs/dbraw/zinc/11/67/80/573116780.db2.gz FHDVSFDMVQVIQH-UHFFFAOYSA-N 0 0 189.174 0.868 10 0 ACAERN CO[C@@H]1C[C@H](OC(=O)CO)C1(C)C 308273617 573116783 /nfs/dbraw/zinc/11/67/83/573116783.db2.gz UFUUVBNAWGKCOK-RQJHMYQMSA-N 0 0 188.223 0.335 10 0 ACAERN CN(c1cncc(CO)n1)C1CC1 85695279 573116789 /nfs/dbraw/zinc/11/67/89/573116789.db2.gz QVQKSGFAVVPVGX-UHFFFAOYSA-N 0 0 179.223 0.568 10 0 ACAERN COCC[C@@H](COC)C(=O)OC 258232846 573116805 /nfs/dbraw/zinc/11/68/05/573116805.db2.gz RNFIELQKQXCIEI-ZETCQYMHSA-N 0 0 176.212 0.459 10 0 ACAERN CC[C@H]1CC(=O)C[C@@H]1O 238287300 573116827 /nfs/dbraw/zinc/11/68/27/573116827.db2.gz TVHAOMQRNURDGT-FSPLSTOPSA-N 0 0 128.171 0.736 10 0 ACAERN C=C=C(C(=O)OCC)[C@H](C)O 238287188 573116841 /nfs/dbraw/zinc/11/68/41/573116841.db2.gz RJTAQSDAUPRVBQ-LURJTMIESA-N 0 0 156.181 0.642 10 0 ACAERN OCc1cncc(O[C@@H]2CCOC2)n1 85695689 573116881 /nfs/dbraw/zinc/11/68/81/573116881.db2.gz KLODRQCFQIQEMG-MRVPVSSYSA-N 0 0 196.206 0.137 10 0 ACAERN C[NH2+][C@H](C)n1cc(OC)cn1 257944315 573116893 /nfs/dbraw/zinc/11/68/93/573116893.db2.gz LTDGZVIPXSIKJR-LURJTMIESA-N 0 0 155.201 0.630 10 0 ACAERN Nc1cc(-c2cccnc2)nnc1N 259330870 573116917 /nfs/dbraw/zinc/11/69/17/573116917.db2.gz FFNVITWXVRCZAD-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN CC(C)n1c(N)cnc1CO 257944935 573116924 /nfs/dbraw/zinc/11/69/24/573116924.db2.gz WCFPQUAGAMDRCH-UHFFFAOYSA-N 0 0 155.201 0.539 10 0 ACAERN CCOC(=O)C(F)(F)OC 85680754 573116949 /nfs/dbraw/zinc/11/69/49/573116949.db2.gz JOFMQMLYKQJIAZ-UHFFFAOYSA-N 0 0 154.112 0.789 10 0 ACAERN CCOC(=O)N[C@]1(O)CCCCO1 238287554 573116966 /nfs/dbraw/zinc/11/69/66/573116966.db2.gz YAHIGALSTYSXLG-QMMMGPOBSA-N 0 0 189.211 0.579 10 0 ACAERN CCOC(=O)CCc1cnnn1C 128739739 573116983 /nfs/dbraw/zinc/11/69/83/573116983.db2.gz AMGZEGBHJSCPCK-UHFFFAOYSA-N 0 0 183.211 0.311 10 0 ACAERN CCc1nccnc1C(=O)OC 238287406 573116986 /nfs/dbraw/zinc/11/69/86/573116986.db2.gz HTSJECRPZOOJPY-UHFFFAOYSA-N 0 0 166.180 0.826 10 0 ACAERN CC[C@H]1CC(=O)N[C@H]1C(=O)OC 238287600 573117046 /nfs/dbraw/zinc/11/70/46/573117046.db2.gz RNRKWTVSLHKJOO-CAHLUQPWSA-N 0 0 171.196 0.074 10 0 ACAERN CO[C@@H]1C[C@@H](OC(=O)CO)C1(C)C 308273614 573117066 /nfs/dbraw/zinc/11/70/66/573117066.db2.gz UFUUVBNAWGKCOK-RNFRBKRXSA-N 0 0 188.223 0.335 10 0 ACAERN O=C(C1CCOCC1)C1(CO)CC1 259331259 573117093 /nfs/dbraw/zinc/11/70/93/573117093.db2.gz YLSQBHACTKWHPC-UHFFFAOYSA-N 0 0 184.235 0.755 10 0 ACAERN OCc1nc(C[C@H]2CCCO2)no1 82583330 573117107 /nfs/dbraw/zinc/11/71/07/573117107.db2.gz CWGHCLMODLYDHA-ZCFIWIBFSA-N 0 0 184.195 0.283 10 0 ACAERN CCS[C@@H](C(=O)[O-])C(C)(C)[NH3+] 238287927 573117122 /nfs/dbraw/zinc/11/71/22/573117122.db2.gz KTBZYVRCROEZQG-YFKPBYRVSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@@H](O)CN1C(=O)CSC1=O 88282613 573117165 /nfs/dbraw/zinc/11/71/65/573117165.db2.gz IPTSHGKUGBROAG-SCSAIBSYSA-N 0 0 175.209 0.063 10 0 ACAERN OCc1cncc(O[C@H]2CCOC2)n1 85695692 573117166 /nfs/dbraw/zinc/11/71/66/573117166.db2.gz KLODRQCFQIQEMG-QMMMGPOBSA-N 0 0 196.206 0.137 10 0 ACAERN C[C@@H]1CCN(c2cncc(CO)n2)C1 85695363 573117180 /nfs/dbraw/zinc/11/71/80/573117180.db2.gz CKSXMUXRANNTKC-MRVPVSSYSA-N 0 0 193.250 0.815 10 0 ACAERN OCN(F)F 142060023 573117189 /nfs/dbraw/zinc/11/71/89/573117189.db2.gz DOFFPCXITOSXPF-UHFFFAOYSA-N 0 0 83.037 0.007 10 0 ACAERN OCc1cncc(N2CCCC2)n1 85695220 573117241 /nfs/dbraw/zinc/11/72/41/573117241.db2.gz XUUPLTMHQSISLZ-UHFFFAOYSA-N 0 0 179.223 0.569 10 0 ACAERN CC[C@@H](OC)OCCCO 238287812 573117258 /nfs/dbraw/zinc/11/72/58/573117258.db2.gz UDQCUFDEOGRJGX-ZETCQYMHSA-N 0 0 148.202 0.768 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H](N)c1ccc(C)o1 259331021 573117284 /nfs/dbraw/zinc/11/72/84/573117284.db2.gz JBYBAMGVUOZQGS-SFYZADRCSA-N 0 0 198.222 0.260 10 0 ACAERN CCO[C@H](CC)CC(N)=O 104643753 573117297 /nfs/dbraw/zinc/11/72/97/573117297.db2.gz MDQRHADLSXZLQK-ZCFIWIBFSA-N 0 0 145.202 0.677 10 0 ACAERN CC(C)Oc1cncc(C[NH3+])n1 85694948 573117315 /nfs/dbraw/zinc/11/73/15/573117315.db2.gz SKBLGYSRHQIGTC-UHFFFAOYSA-N 0 0 167.212 0.723 10 0 ACAERN CCOC[C@@H](SC)C(N)=O 238287532 573117317 /nfs/dbraw/zinc/11/73/17/573117317.db2.gz PVFIFPKKGSNZIB-RXMQYKEDSA-N 0 0 163.242 0.240 10 0 ACAERN OCc1cncc(-n2cccn2)n1 85695530 573117329 /nfs/dbraw/zinc/11/73/29/573117329.db2.gz AQWYDOJUOXONCZ-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN CCO[C@H](C)[C@@H](O)c1cn(C)nn1 308268047 573117337 /nfs/dbraw/zinc/11/73/37/573117337.db2.gz QPIBTJIWOODMGV-HTRCEHHLSA-N 0 0 185.227 0.274 10 0 ACAERN COc1cc2c[nH]nc2ccc1=O 144066776 573117388 /nfs/dbraw/zinc/11/73/88/573117388.db2.gz OHPMLNDJDVCLNH-UHFFFAOYSA-N 0 0 176.175 0.932 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2[C@@H](O)CCC[C@H]21 257944678 573117364 /nfs/dbraw/zinc/11/73/64/573117364.db2.gz VNALQWZJLVDRPB-XAVMHZPKSA-N 0 0 184.235 0.957 10 0 ACAERN Cn1cc([C@H](O)[C@H]2CCCO2)cn1 88330606 573117368 /nfs/dbraw/zinc/11/73/68/573117368.db2.gz SGADEEDDXDYTIC-BDAKNGLRSA-N 0 0 182.223 0.633 10 0 ACAERN C[C@H]1C[C@@H]1C(N)=S 88359113 573117377 /nfs/dbraw/zinc/11/73/77/573117377.db2.gz GXXZWCVMSQNCGP-IMJSIDKUSA-N 0 0 115.201 0.929 10 0 ACAERN NC(=O)C[C@H]1CC[C@@H](CC(N)=O)CC1 308267357 573117389 /nfs/dbraw/zinc/11/73/89/573117389.db2.gz KTKRWAZCJQRWDS-OCAPTIKFSA-N 0 0 198.266 0.544 10 0 ACAERN CCNc1c(C(N)=S)c(C)nn1C 82583807 573117390 /nfs/dbraw/zinc/11/73/90/573117390.db2.gz GNYCXMXOSISEDM-UHFFFAOYSA-N 0 0 198.295 0.795 10 0 ACAERN NC(=O)c1cnc2c(N)cccc2c1 144047794 573117397 /nfs/dbraw/zinc/11/73/97/573117397.db2.gz OQGZWSGZVDXFRZ-UHFFFAOYSA-N 0 0 187.202 0.916 10 0 ACAERN C[C@@H]1CCN(c2cncc(C[NH3+])n2)C1 85694185 573117430 /nfs/dbraw/zinc/11/74/30/573117430.db2.gz JBCJLVGKFRYPDK-MRVPVSSYSA-N 0 0 192.266 0.782 10 0 ACAERN COCCCC(=O)NOC 88284444 573117488 /nfs/dbraw/zinc/11/74/88/573117488.db2.gz BXOPGHUEHWRGBQ-UHFFFAOYSA-N 0 0 147.174 0.091 10 0 ACAERN CC(=O)NCCC(=O)N1CC[C@H]1C 308266786 573117492 /nfs/dbraw/zinc/11/74/92/573117492.db2.gz QDPJPPRDFLQWPO-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN COc1ccc([C@H](N)NN)cc1C 259330891 573117502 /nfs/dbraw/zinc/11/75/02/573117502.db2.gz JBGOMMFUVWIFCZ-SECBINFHSA-N 0 0 181.239 0.424 10 0 ACAERN Cn1ccnc1C(=O)[C@H]1CCCO1 88362421 573117511 /nfs/dbraw/zinc/11/75/11/573117511.db2.gz NMBPMNVCECWKEU-SSDOTTSWSA-N 0 0 180.207 0.782 10 0 ACAERN O=Cc1nc(Cc2cccnc2)no1 82583253 573117580 /nfs/dbraw/zinc/11/75/80/573117580.db2.gz AWENYXLDAIIYFJ-UHFFFAOYSA-N 0 0 189.174 0.868 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H](N)c1ccc(C)o1 259331015 573117585 /nfs/dbraw/zinc/11/75/85/573117585.db2.gz JBYBAMGVUOZQGS-HTQZYQBOSA-N 0 0 198.222 0.260 10 0 ACAERN C[C@H](CO)COC(=O)C1(O)CCC1 308267471 573117668 /nfs/dbraw/zinc/11/76/68/573117668.db2.gz QJRKAZIFRFEAKR-SSDOTTSWSA-N 0 0 188.223 0.073 10 0 ACAERN O=C(c1cnccn1)c1ncc[nH]1 88300819 573117661 /nfs/dbraw/zinc/11/76/61/573117661.db2.gz UDQHDKSWHQNRBU-UHFFFAOYSA-N 0 0 174.163 0.431 10 0 ACAERN CCOc1cncc(C[NH3+])n1 85694857 573117883 /nfs/dbraw/zinc/11/78/83/573117883.db2.gz HAMSPVMTYNYSHQ-UHFFFAOYSA-N 0 0 153.185 0.334 10 0 ACAERN CC[C@@H](OC)[C@]1(C)NC(=O)NC1=O 238288364 573118244 /nfs/dbraw/zinc/11/82/44/573118244.db2.gz NKEDDWYQQXRSJK-XRGYYRRGSA-N 0 0 186.211 0.010 10 0 ACAERN [NH3+]Cc1cncc(N2CCCC2)n1 85693638 573117933 /nfs/dbraw/zinc/11/79/33/573117933.db2.gz OLQXCBJGJFQAKV-UHFFFAOYSA-N 0 0 178.239 0.536 10 0 ACAERN O=Cc1nc(Cc2ccccn2)no1 82583218 573117939 /nfs/dbraw/zinc/11/79/39/573117939.db2.gz CMBUPENRNOVVHY-UHFFFAOYSA-N 0 0 189.174 0.868 10 0 ACAERN CC(C)(O)C(=O)[C@@H]1CCCCO1 197089088 573117958 /nfs/dbraw/zinc/11/79/58/573117958.db2.gz OKOKADDXQUALQZ-ZETCQYMHSA-N 0 0 172.224 0.896 10 0 ACAERN CC(C)Sc1nc(=O)[nH]n1C 197085975 573117968 /nfs/dbraw/zinc/11/79/68/573117968.db2.gz AZPIYNJGJIIBHO-UHFFFAOYSA-N 0 0 173.241 0.609 10 0 ACAERN O=C([C@H]1CCCO1)[C@H]1CCCO1 143983086 573117982 /nfs/dbraw/zinc/11/79/82/573117982.db2.gz RDZWDNLPNSFDPR-HTQZYQBOSA-N 0 0 170.208 0.914 10 0 ACAERN Cc1cnn(-c2cncc(C[NH3+])n2)c1 85694644 573118251 /nfs/dbraw/zinc/11/82/51/573118251.db2.gz MVTXZOORRWZRPN-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN C[C@]1(C(=O)CO)CCCCO1 197089120 573118047 /nfs/dbraw/zinc/11/80/47/573118047.db2.gz AVWRFIZDVFVTCF-MRVPVSSYSA-N 0 0 158.197 0.507 10 0 ACAERN C[C@@H](CO)COC(=O)C1=COCC1 308267202 573118102 /nfs/dbraw/zinc/11/81/02/573118102.db2.gz QFZHONIMWHTHSI-ZETCQYMHSA-N 0 0 186.207 0.462 10 0 ACAERN CC1(C)OCC[C@H](O)C1=O 197088942 573118106 /nfs/dbraw/zinc/11/81/06/573118106.db2.gz OYRACNWKNZZFHG-YFKPBYRVSA-N 0 0 144.170 0.115 10 0 ACAERN CN(C)[C@@H](O)C(=O)c1ccccc1 238287038 573118122 /nfs/dbraw/zinc/11/81/22/573118122.db2.gz LYEXONBZZRPJJJ-JTQLQIEISA-N 0 0 179.219 0.749 10 0 ACAERN C[C@]1(C(=O)CO)CCCO1 197089055 573118132 /nfs/dbraw/zinc/11/81/32/573118132.db2.gz RFMOEHWIMLESMQ-SSDOTTSWSA-N 0 0 144.170 0.117 10 0 ACAERN NC(=O)[C@@H](O)C/C=C\c1ccccc1 308266959 573118139 /nfs/dbraw/zinc/11/81/39/573118139.db2.gz JCQLNIAXRQYIII-VAWSOJLPSA-N 0 0 191.230 0.936 10 0 ACAERN C[C@@H]1C[C@@H]1C(N)=S 88359112 573118158 /nfs/dbraw/zinc/11/81/58/573118158.db2.gz GXXZWCVMSQNCGP-DMTCNVIQSA-N 0 0 115.201 0.929 10 0 ACAERN C=C=C[C@H]([NH3+])CC(=O)[O-] 104649445 573118178 /nfs/dbraw/zinc/11/81/78/573118178.db2.gz FUDZHGZFVIJRDM-YFKPBYRVSA-N 0 0 127.143 0.130 10 0 ACAERN COC(=O)Cc1[nH]nnc1C(C)(C)C 259601545 573118185 /nfs/dbraw/zinc/11/81/85/573118185.db2.gz GRWILXWUFIIINT-UHFFFAOYSA-N 0 0 197.238 0.818 10 0 ACAERN CC[C@H]1[C@H](O)OC=C2C(=O)OCC[C@@H]21 238288030 573118197 /nfs/dbraw/zinc/11/81/97/573118197.db2.gz UTSGUWVIYMXZBB-ZXFLCMHBSA-N 0 0 198.218 0.808 10 0 ACAERN O=C(CO)[C@H]1CCCCO1 197089161 573118212 /nfs/dbraw/zinc/11/82/12/573118212.db2.gz DUCUJWHBVWKZKX-SSDOTTSWSA-N 0 0 144.170 0.117 10 0 ACAERN CCOc1cncc(CO)n1 85695601 573118214 /nfs/dbraw/zinc/11/82/14/573118214.db2.gz DEAUXHUKRHANIO-UHFFFAOYSA-N 0 0 154.169 0.368 10 0 ACAERN COC(=O)c1cncc(SC)n1 85694916 573118232 /nfs/dbraw/zinc/11/82/32/573118232.db2.gz DAHYAHQQUYIWFJ-UHFFFAOYSA-N 0 0 184.220 0.985 10 0 ACAERN CC[C@@H](OC)C(=O)C(C)(C)O 238287287 573118325 /nfs/dbraw/zinc/11/83/25/573118325.db2.gz QOLREZOKJUBHKF-ZCFIWIBFSA-N 0 0 160.213 0.751 10 0 ACAERN CC[C@H](C)Oc1cnc(N)[nH]c1=O 238288320 573118262 /nfs/dbraw/zinc/11/82/62/573118262.db2.gz HJKKEKMHNZKVJD-YFKPBYRVSA-N 0 0 183.211 0.942 10 0 ACAERN OCc1cncc(OC2CCC2)n1 85695681 573118264 /nfs/dbraw/zinc/11/82/64/573118264.db2.gz ANGVHSGXHWELGE-UHFFFAOYSA-N 0 0 180.207 0.900 10 0 ACAERN CNC(=O)CCOC(=O)CC(C)C 308267034 573118327 /nfs/dbraw/zinc/11/83/27/573118327.db2.gz QBBNSCPSPBBHNW-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN [NH3+]Cc1cncc(OC2CCC2)n1 85694723 573118293 /nfs/dbraw/zinc/11/82/93/573118293.db2.gz ONOJIYJVNZGDMU-UHFFFAOYSA-N 0 0 179.223 0.867 10 0 ACAERN COC(=O)c1nccn1-c1ncco1 259331725 573118311 /nfs/dbraw/zinc/11/83/11/573118311.db2.gz DQLPDOIZLHNMTO-UHFFFAOYSA-N 0 0 193.162 0.647 10 0 ACAERN CCc1nc2ncccc2c(=O)[nH]1 143997547 573118320 /nfs/dbraw/zinc/11/83/20/573118320.db2.gz FTCYYFYJNQPYBW-UHFFFAOYSA-N 0 0 175.191 0.881 10 0 ACAERN C[C@@H](C(N)=S)c1ccncn1 197087296 573118349 /nfs/dbraw/zinc/11/83/49/573118349.db2.gz DHDHSEBATZEOJE-RXMQYKEDSA-N 0 0 167.237 0.866 10 0 ACAERN C[C@@H]1CN(C)CCN1CC(=O)C1CC1 235466642 573118353 /nfs/dbraw/zinc/11/83/53/573118353.db2.gz IVWCHKCBRMVTGZ-SECBINFHSA-N 0 0 196.294 0.601 10 0 ACAERN C[C@@]1(C(=O)CO)CCCO1 197089070 573118397 /nfs/dbraw/zinc/11/83/97/573118397.db2.gz RFMOEHWIMLESMQ-ZETCQYMHSA-N 0 0 144.170 0.117 10 0 ACAERN C[C@@H](CO)COC(=O)C1(O)CCC1 308267472 573118399 /nfs/dbraw/zinc/11/83/99/573118399.db2.gz QJRKAZIFRFEAKR-ZETCQYMHSA-N 0 0 188.223 0.073 10 0 ACAERN CCCNc1nnc(N)o1 104649611 573118433 /nfs/dbraw/zinc/11/84/33/573118433.db2.gz CFTJSFCDWRCHCI-UHFFFAOYSA-N 0 0 142.162 0.474 10 0 ACAERN CC(=O)[C@@H]1CC[C@@H]1C(N)=O 144073646 573118435 /nfs/dbraw/zinc/11/84/35/573118435.db2.gz OIGTYKFSOSSOCJ-WDSKDSINSA-N 0 0 141.170 0.087 10 0 ACAERN C[C@H](C(N)=S)c1ccncn1 197087284 573118438 /nfs/dbraw/zinc/11/84/38/573118438.db2.gz DHDHSEBATZEOJE-YFKPBYRVSA-N 0 0 167.237 0.866 10 0 ACAERN O=C([O-])C1=C[C@@H](C2CC2)[NH2+]CC1 258530446 573118454 /nfs/dbraw/zinc/11/84/54/573118454.db2.gz NGQJQEUYEUTMIV-QMMMGPOBSA-N 0 0 167.208 0.769 10 0 ACAERN CCN(C)c1cncc(C[NH3+])n1 85693882 573118474 /nfs/dbraw/zinc/11/84/74/573118474.db2.gz PGSCKNVJGITYNX-UHFFFAOYSA-N 0 0 166.228 0.391 10 0 ACAERN Nc1ccc2nnnc-2cc1 104648357 573118518 /nfs/dbraw/zinc/11/85/18/573118518.db2.gz IUKMVXYBDLGYMH-UHFFFAOYSA-N 0 0 146.153 0.559 10 0 ACAERN C[C@@]1(C(=O)CO)CCCCO1 197089134 573118573 /nfs/dbraw/zinc/11/85/73/573118573.db2.gz AVWRFIZDVFVTCF-QMMMGPOBSA-N 0 0 158.197 0.507 10 0 ACAERN O=C(CO)[C@@H]1CCCCO1 197089147 573118580 /nfs/dbraw/zinc/11/85/80/573118580.db2.gz DUCUJWHBVWKZKX-ZETCQYMHSA-N 0 0 144.170 0.117 10 0 ACAERN NC1=CCCC(=O)C1 104647733 573118604 /nfs/dbraw/zinc/11/86/04/573118604.db2.gz GKCKJIFLNAXHPE-UHFFFAOYSA-N 0 0 111.144 0.582 10 0 ACAERN CC[C@H](/C=C/CO)OC 238288426 573118621 /nfs/dbraw/zinc/11/86/21/573118621.db2.gz UUNHDYVZXAKBQL-SMMXGFFBSA-N 0 0 130.187 0.960 10 0 ACAERN C[C@@H]([NH3+])C[C@@H](C)CC(=O)[O-] 104649942 573118665 /nfs/dbraw/zinc/11/86/65/573118665.db2.gz PXXFHIJOPFOMFQ-PHDIDXHHSA-N 0 0 145.202 0.835 10 0 ACAERN C[C@H]1CCCN1c1cncc(CO)n1 85695210 573118683 /nfs/dbraw/zinc/11/86/83/573118683.db2.gz FJYGQRSIRLDJCH-QMMMGPOBSA-N 0 0 193.250 0.958 10 0 ACAERN COC[C@H]1CCN(C(=O)NOC)C1 308268052 573118697 /nfs/dbraw/zinc/11/86/97/573118697.db2.gz QPJUXFWHSHUFEQ-ZETCQYMHSA-N 0 0 188.227 0.226 10 0 ACAERN CCn1c(=O)n(C)c(=O)c2cc[nH]c21 238287165 573118714 /nfs/dbraw/zinc/11/87/14/573118714.db2.gz PQJOLLBARKHKKY-UHFFFAOYSA-N 0 0 193.206 0.048 10 0 ACAERN CCN(OC(C)C)C(N)=O 104651135 573118764 /nfs/dbraw/zinc/11/87/64/573118764.db2.gz SRKVMTLRPFTRMV-UHFFFAOYSA-N 0 0 146.190 0.727 10 0 ACAERN CC(O)=CC(=O)CN(C)C 238288363 573118809 /nfs/dbraw/zinc/11/88/09/573118809.db2.gz GXKZTJPQNDCTBR-UHFFFAOYSA-N 0 0 143.186 0.096 10 0 ACAERN C[NH2+]Cc1cncc(N2CCCC2)n1 85693637 573118780 /nfs/dbraw/zinc/11/87/80/573118780.db2.gz KVANJNOKYZQMFC-UHFFFAOYSA-N 0 0 192.266 0.796 10 0 ACAERN COc1ccc([C@@H](N)NN)cc1C 259330894 573118785 /nfs/dbraw/zinc/11/87/85/573118785.db2.gz JBGOMMFUVWIFCZ-VIFPVBQESA-N 0 0 181.239 0.424 10 0 ACAERN COC(=O)CC[C@H]1CNC(=O)C1 215526904 573118816 /nfs/dbraw/zinc/11/88/16/573118816.db2.gz 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/nfs/dbraw/zinc/11/89/10/573118910.db2.gz REEWTSKLBBNDSU-SCSAIBSYSA-N 0 0 142.158 0.708 10 0 ACAERN C/C(=C\C(=O)[O-])C[N@@H+]1CC[C@@H](O)C1 82604805 573118911 /nfs/dbraw/zinc/11/89/11/573118911.db2.gz MCVVAXUHBZMMBA-RXLGXGPVSA-N 0 0 185.223 0.084 10 0 ACAERN C[C@@H](O)C(=O)OCc1cccnc1 308273784 573118925 /nfs/dbraw/zinc/11/89/25/573118925.db2.gz UFVWTVVKJGQAOA-SSDOTTSWSA-N 0 0 181.191 0.506 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH+]1CCN(C)CC1 82604322 573118932 /nfs/dbraw/zinc/11/89/32/573118932.db2.gz GHLWEOPOBLHFAD-VQHVLOKHSA-N 0 0 198.266 0.265 10 0 ACAERN O=C(Nc1cccnc1)c1cn[nH]n1 88353644 573118938 /nfs/dbraw/zinc/11/89/38/573118938.db2.gz JXSRRDGSNRHDOH-UHFFFAOYSA-N 0 0 189.178 0.452 10 0 ACAERN CC[C@H]1CC(=O)N[C@@H]1C(=O)OC 238287573 573118940 /nfs/dbraw/zinc/11/89/40/573118940.db2.gz RNRKWTVSLHKJOO-FSPLSTOPSA-N 0 0 171.196 0.074 10 0 ACAERN CCOC(=O)Nc1c(N)ncnc1N 238287946 573118953 /nfs/dbraw/zinc/11/89/53/573118953.db2.gz GIPMWJGKVJKSAP-UHFFFAOYSA-N 0 0 197.198 0.209 10 0 ACAERN 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/nfs/dbraw/zinc/12/03/17/573120317.db2.gz UTJLIFNVEXVSDN-YFKPBYRVSA-N 0 0 132.159 0.668 10 0 ACAERN C/C=C\[C@@H]1C[C@H]1NC(N)=O 104647528 573120318 /nfs/dbraw/zinc/12/03/18/573120318.db2.gz MSNVJUILBVNVRE-YRFGGMSTSA-N 0 0 140.186 0.619 10 0 ACAERN C[C@@H](Cn1cnccc1=O)C(N)=S 82599056 573120415 /nfs/dbraw/zinc/12/04/15/573120415.db2.gz QPXCNFHTSXXYBR-LURJTMIESA-N 0 0 197.263 0.166 10 0 ACAERN CS(=O)(=O)CCC1OCCCO1 85706450 573120429 /nfs/dbraw/zinc/12/04/29/573120429.db2.gz GCRPEAHNHBFPCB-UHFFFAOYSA-N 0 0 194.252 0.184 10 0 ACAERN [NH3+]C/C(=C/F)CC(=O)[O-] 104649457 573120435 /nfs/dbraw/zinc/12/04/35/573120435.db2.gz PVAJOVXHWPFTCT-DUXPYHPUSA-N 0 0 133.122 0.273 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1cn(C)nn1 308268050 573120443 /nfs/dbraw/zinc/12/04/43/573120443.db2.gz QPIBTJIWOODMGV-XPUUQOCRSA-N 0 0 185.227 0.274 10 0 ACAERN Cc1ccc(CO[C@@H](C[NH3+])C(=O)[O-])o1 715455972 573120446 /nfs/dbraw/zinc/12/04/46/573120446.db2.gz ABLNTBXFACBJOD-QMMMGPOBSA-N 0 0 199.206 0.517 10 0 ACAERN Cc1cc(=O)n(C[C@H](C)O)c(C)n1 82599183 573120453 /nfs/dbraw/zinc/12/04/53/573120453.db2.gz WFJNRKJTKCWVRB-ZETCQYMHSA-N 0 0 182.223 0.241 10 0 ACAERN CC[NH2+]C[C@@]1(O)CC[C@H](C(=O)[O-])C1 257947720 573120458 /nfs/dbraw/zinc/12/04/58/573120458.db2.gz VVWPMQJHODILIA-IONNQARKSA-N 0 0 187.239 0.212 10 0 ACAERN CC(=O)OCCCc1nccn1C 308267540 573120586 /nfs/dbraw/zinc/12/05/86/573120586.db2.gz QLIMZTCRAFSTLP-UHFFFAOYSA-N 0 0 182.223 0.916 10 0 ACAERN CN(N)c1cccc([N+](=O)[O-])c1 218568105 573120646 /nfs/dbraw/zinc/12/06/46/573120646.db2.gz DMMZRPZSFMUGMY-UHFFFAOYSA-N 0 0 167.168 0.905 10 0 ACAERN [NH3+]C1CN(Cc2ccccn2)C1 82595520 573120622 /nfs/dbraw/zinc/12/06/22/573120622.db2.gz SFAWMOVLYKALRY-UHFFFAOYSA-N 0 0 163.224 0.225 10 0 ACAERN CC[C@](F)(C[NH3+])C(=O)[O-] 104649666 573121034 /nfs/dbraw/zinc/12/10/34/573121034.db2.gz HHAXMMAXITVLGH-YFKPBYRVSA-N 0 0 135.138 0.148 10 0 ACAERN CC[NH2+]C[C@]1(O)CC[C@H](C(=O)[O-])C1 257947718 573120713 /nfs/dbraw/zinc/12/07/13/573120713.db2.gz 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/nfs/dbraw/zinc/12/08/34/573120834.db2.gz QAYPFHIZJSDUSF-UHFFFAOYSA-N 0 0 107.112 0.442 10 0 ACAERN C[C@@H]1CCC[C@@H]1N1CC(=O)NC(=O)C1 82606104 573120926 /nfs/dbraw/zinc/12/09/26/573120926.db2.gz NCLCURYFRDLXIE-SFYZADRCSA-N 0 0 196.250 0.133 10 0 ACAERN CCC[C@H](C)COC[C@H]([NH3+])C(=O)[O-] 233333718 573120859 /nfs/dbraw/zinc/12/08/59/573120859.db2.gz OVDJABNUAWQDQZ-YUMQZZPRSA-N 0 0 189.255 0.851 10 0 ACAERN CC(C)[C@H](C)C(=O)C(N)=O 104650853 573120875 /nfs/dbraw/zinc/12/08/75/573120875.db2.gz YOLOTZANBWSCKI-YFKPBYRVSA-N 0 0 143.186 0.333 10 0 ACAERN CC(N)=CC(=O)O[C@H](C)N(C)C 217833338 573120877 /nfs/dbraw/zinc/12/08/77/573120877.db2.gz WNMFGVLJMNONCM-WEWAHIQMSA-N 0 0 172.228 0.300 10 0 ACAERN C=Cc1nnc(N)o1 104650572 573120887 /nfs/dbraw/zinc/12/08/87/573120887.db2.gz RCZUHAOXUSUTEK-UHFFFAOYSA-N 0 0 111.104 0.295 10 0 ACAERN CC(C)c1ncc(OCCO)cn1 258532538 573120896 /nfs/dbraw/zinc/12/08/96/573120896.db2.gz NQRIONHDYXKKTE-UHFFFAOYSA-N 0 0 182.223 0.971 10 0 ACAERN CC[C@H](O)Cn1c(C)nc(C)cc1=O 82599184 573120908 /nfs/dbraw/zinc/12/09/08/573120908.db2.gz FTKDLRBKLIKFEU-VIFPVBQESA-N 0 0 196.250 0.631 10 0 ACAERN CC/C=C(\C)[C@@H](O)C(N)=O 104649850 573120915 /nfs/dbraw/zinc/12/09/15/573120915.db2.gz VOSQIPHAGRCHHA-BMMSZFGTSA-N 0 0 143.186 0.189 10 0 ACAERN O=C([C@@H]1CCCO1)[C@H]1CCCO1 143982878 573120943 /nfs/dbraw/zinc/12/09/43/573120943.db2.gz RDZWDNLPNSFDPR-OCAPTIKFSA-N 0 0 170.208 0.914 10 0 ACAERN CCC[C@@H]1SC[C@H]2C(=O)NC(=O)[C@@H]12 238280953 573120967 /nfs/dbraw/zinc/12/09/67/573120967.db2.gz CNDVTIVJTQPFQT-DSYKOEDSSA-N 0 0 199.275 0.791 10 0 ACAERN COC(=O)CC[C@@H]1CNC(=O)C1 215526941 573120978 /nfs/dbraw/zinc/12/09/78/573120978.db2.gz NTYNVGJWOGWDHP-LURJTMIESA-N 0 0 171.196 0.076 10 0 ACAERN N[C@@H]1Nc2ccccc2O1 104649473 573120999 /nfs/dbraw/zinc/12/09/99/573120999.db2.gz XDZAIZHKZFOFOF-SSDOTTSWSA-N 0 0 136.154 0.733 10 0 ACAERN C[NH2+]Cc1coc(C[C@H]2CCOC2)n1 257947508 573121014 /nfs/dbraw/zinc/12/10/14/573121014.db2.gz 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/nfs/dbraw/zinc/12/11/94/573121194.db2.gz RDZWDNLPNSFDPR-YUMQZZPRSA-N 0 0 170.208 0.914 10 0 ACAERN CC(C)Nc1nnc(N)o1 104649606 573121211 /nfs/dbraw/zinc/12/12/11/573121211.db2.gz QEGMLNZWCPMNAE-UHFFFAOYSA-N 0 0 142.162 0.472 10 0 ACAERN Cc1cc(=O)n(CCCO)c(C)n1 82599171 573121237 /nfs/dbraw/zinc/12/12/37/573121237.db2.gz MDSUBNFTNQIRMI-UHFFFAOYSA-N 0 0 182.223 0.243 10 0 ACAERN CCO[C@H](C)NC(N)=O 104649842 573121258 /nfs/dbraw/zinc/12/12/58/573121258.db2.gz AFABXFUDOMJCSS-SCSAIBSYSA-N 0 0 132.163 0.037 10 0 ACAERN C[C@H](CO)CNC(=O)N[C@@H](C)CF 308268937 573121269 /nfs/dbraw/zinc/12/12/69/573121269.db2.gz RCLNDSKDEGPGGS-BQBZGAKWSA-N 0 0 192.234 0.272 10 0 ACAERN OCCCc1nc2n(n1)[C@@H](O)CCC2 258479880 573121271 /nfs/dbraw/zinc/12/12/71/573121271.db2.gz QMBSAGVPJQOBGK-VIFPVBQESA-N 0 0 197.238 0.030 10 0 ACAERN CCO[C@@H](C)NC(N)=O 104649837 573121289 /nfs/dbraw/zinc/12/12/89/573121289.db2.gz AFABXFUDOMJCSS-BYPYZUCNSA-N 0 0 132.163 0.037 10 0 ACAERN CC[C@@H](C)[C@H](C)N1CC(=O)NC(=O)C1 82606184 573121358 /nfs/dbraw/zinc/12/13/58/573121358.db2.gz IZPULHADUKSBIG-SFYZADRCSA-N 0 0 198.266 0.379 10 0 ACAERN CONC(=O)c1cccnc1C 82605218 573121933 /nfs/dbraw/zinc/12/19/33/573121933.db2.gz BHLDCVXGDQNCFV-UHFFFAOYSA-N 0 0 166.180 0.681 10 0 ACAERN O=C([O-])[C@]1([C@H]2CCC[NH2+]2)CCCC[NH2+]1 258233605 573121941 /nfs/dbraw/zinc/12/19/41/573121941.db2.gz RVZOEJUFCGKUDU-PSASIEDQSA-N 0 0 198.266 0.335 10 0 ACAERN Cc1ccc(C2(NN)COC2)c(C)c1 258531070 573121951 /nfs/dbraw/zinc/12/19/51/573121951.db2.gz IJEYEMGQLANWPZ-UHFFFAOYSA-N 0 0 192.262 0.992 10 0 ACAERN C/C(=C\C(=O)[O-])CN1CCOC[C@H]1C 82604456 573121957 /nfs/dbraw/zinc/12/19/57/573121957.db2.gz DWAFHCAENHPZFU-WHXYTISESA-N 0 0 199.250 0.738 10 0 ACAERN C[C@H](CCCO)NC(=O)[C@H]1CCO1 308274911 573121999 /nfs/dbraw/zinc/12/19/99/573121999.db2.gz UTJSACKHKXKDOX-HTQZYQBOSA-N 0 0 187.239 0.053 10 0 ACAERN CO[C@H]1C[C@@H]1c1nc2cncnc2[nH]1 689918351 573122016 /nfs/dbraw/zinc/12/20/16/573122016.db2.gz LACGXENIZGYXTF-FSPLSTOPSA-N 0 0 190.206 0.855 10 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/nfs/dbraw/zinc/12/26/32/573122632.db2.gz UIJYMMCFQMTFLO-RNFRBKRXSA-N 0 0 176.237 0.316 10 0 ACAERN CCOC(=O)c1nc(N)ccc1N 238280879 573122642 /nfs/dbraw/zinc/12/26/42/573122642.db2.gz RUPFIMOBVZLRQD-UHFFFAOYSA-N 0 0 181.195 0.423 10 0 ACAERN C/C(=C\C(=O)[O-])CN1CCC(=O)CC1 82604518 573122654 /nfs/dbraw/zinc/12/26/54/573122654.db2.gz SXVWYNSKGFECRO-SOFGYWHQSA-N 0 0 197.234 0.682 10 0 ACAERN CCC1=C(C)C(=O)NC1=N 238288826 573122674 /nfs/dbraw/zinc/12/26/74/573122674.db2.gz YQSNKDAMZHPVQU-UHFFFAOYSA-N 0 0 138.170 0.820 10 0 ACAERN NOCc1cccc2c1OCOC2 257947056 573122680 /nfs/dbraw/zinc/12/26/80/573122680.db2.gz FBCTWSDZMUDBQD-UHFFFAOYSA-N 0 0 181.191 0.943 10 0 ACAERN Cc1cc(=O)n(CC[C@H](C)O)c(C)n1 82599263 573122681 /nfs/dbraw/zinc/12/26/81/573122681.db2.gz MHFQJRURTUQEEX-QMMMGPOBSA-N 0 0 196.250 0.631 10 0 ACAERN C[C@H]([NH3+])C[C@@H](C)CC(=O)[O-] 104649947 573122684 /nfs/dbraw/zinc/12/26/84/573122684.db2.gz PXXFHIJOPFOMFQ-RITPCOANSA-N 0 0 145.202 0.835 10 0 ACAERN C[C@H]1Nc2ccc(CO)cc2OC1=O 259336324 573122723 /nfs/dbraw/zinc/12/27/23/573122723.db2.gz SSSLSOUUGSPWOS-ZCFIWIBFSA-N 0 0 193.202 0.898 10 0 ACAERN C[C@H](C[NH3+])c1cc(=O)[n-]o1 104649371 573122773 /nfs/dbraw/zinc/12/27/73/573122773.db2.gz WXXWZVFICIPXOB-SCSAIBSYSA-N 0 0 142.158 0.442 10 0 ACAERN C[C@H](O)COC(=O)[C@@H]1OCC[C@@H]1C 308274884 573122803 /nfs/dbraw/zinc/12/28/03/573122803.db2.gz USRLTAIIQJSCQO-BIIVOSGPSA-N 0 0 188.223 0.335 10 0 ACAERN C=C=C[C@@H]([NH3+])CC(=O)[O-] 104649447 573122819 /nfs/dbraw/zinc/12/28/19/573122819.db2.gz FUDZHGZFVIJRDM-RXMQYKEDSA-N 0 0 127.143 0.130 10 0 ACAERN CC[C@H](C[C@H](N)C(=O)[O-])[NH+](C)C 259337105 573122838 /nfs/dbraw/zinc/12/28/38/573122838.db2.gz FANYUYMSHMFKQG-RQJHMYQMSA-N 0 0 174.244 0.129 10 0 ACAERN CSc1nnc(CCO)o1 259334936 573122861 /nfs/dbraw/zinc/12/28/61/573122861.db2.gz XOBNYYORFCHMOZ-UHFFFAOYSA-N 0 0 160.198 0.326 10 0 ACAERN C[C@H](CCCO)NC(=O)[C@@H]1CCO1 308274918 573122882 /nfs/dbraw/zinc/12/28/82/573122882.db2.gz UTJSACKHKXKDOX-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN Cc1cc(=O)n(CC[C@@H](C)O)c(C)n1 82599262 573122887 /nfs/dbraw/zinc/12/28/87/573122887.db2.gz MHFQJRURTUQEEX-MRVPVSSYSA-N 0 0 196.250 0.631 10 0 ACAERN CCC[C@H](C)N1CC(=O)NC(=O)C1 82605868 573122922 /nfs/dbraw/zinc/12/29/22/573122922.db2.gz LEYFJPVUBCRGRH-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN CC(N)=CC(=O)O[C@@H](C)N(C)C 217832437 573122929 /nfs/dbraw/zinc/12/29/29/573122929.db2.gz WNMFGVLJMNONCM-RBSILHGTSA-N 0 0 172.228 0.300 10 0 ACAERN Nc1cnn(C[C@@H](O)C(F)(F)F)c1 585158717 573122935 /nfs/dbraw/zinc/12/29/35/573122935.db2.gz WECXKHPCWFSEAN-RXMQYKEDSA-N 0 0 195.144 0.389 10 0 ACAERN C[C@H](CF)NCN1CCC(=O)CC1 308274446 573122939 /nfs/dbraw/zinc/12/29/39/573122939.db2.gz UOAAEVJOPRDEDK-MRVPVSSYSA-N 0 0 188.246 0.556 10 0 ACAERN C[NH2+]Cc1coc(C[C@@H]2CCOC2)n1 257947509 573122950 /nfs/dbraw/zinc/12/29/50/573122950.db2.gz FRMDNOFMGGZSAX-QMMMGPOBSA-N 0 0 196.250 0.973 10 0 ACAERN CCCCn1[n-]c(CC[NH3+])cc1=O 123670211 573123012 /nfs/dbraw/zinc/12/30/12/573123012.db2.gz JZQQPPPSZPTSSJ-UHFFFAOYSA-N 0 0 183.255 0.724 10 0 ACAERN C[C@@H](CF)NC(=O)NC[C@@H](C)CO 308268940 573123101 /nfs/dbraw/zinc/12/31/01/573123101.db2.gz RCLNDSKDEGPGGS-RQJHMYQMSA-N 0 0 192.234 0.272 10 0 ACAERN O=CNc1ccc(F)nc1F 114826914 573123056 /nfs/dbraw/zinc/12/30/56/573123056.db2.gz QEJHMMQHROTPFC-UHFFFAOYSA-N 0 0 158.107 0.928 10 0 ACAERN [NH3+][C@H](c1ccccn1)C1(C(=O)[O-])CC1 259336281 573123119 /nfs/dbraw/zinc/12/31/19/573123119.db2.gz JFRSDHMNLMNZDD-MRVPVSSYSA-N 0 0 192.218 0.946 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH+](C)C 82604387 573123152 /nfs/dbraw/zinc/12/31/52/573123152.db2.gz ANSZYJGMKWYRKE-GQCTYLIASA-N 0 0 143.186 0.579 10 0 ACAERN Cc1noc(OC[C@H](C)[NH+](C)C)n1 308268503 573123196 /nfs/dbraw/zinc/12/31/96/573123196.db2.gz QYESMZMMTHFKSV-LURJTMIESA-N 0 0 185.227 0.707 10 0 ACAERN CC(C)Cc1noc([C@@H](N)CCO)n1 40710559 573123224 /nfs/dbraw/zinc/12/32/24/573123224.db2.gz FNYDPTCAMUEXEJ-ZETCQYMHSA-N 0 0 199.254 0.650 10 0 ACAERN CCNC(=[NH2+])c1ccc(N)cc1[O-] 238280633 573123228 /nfs/dbraw/zinc/12/32/28/573123228.db2.gz XIHUVFZVNQASPI-UHFFFAOYSA-N 0 0 179.223 0.909 10 0 ACAERN CCOC(=O)N[C@@H]1CCCOC1=O 238281043 573123249 /nfs/dbraw/zinc/12/32/49/573123249.db2.gz NHYSYKYOIMHNMK-ZCFIWIBFSA-N 0 0 187.195 0.438 10 0 ACAERN COC(=O)Cn1c(C)nc(C)cc1=O 82598636 573123255 /nfs/dbraw/zinc/12/32/55/573123255.db2.gz GGMZKOTWMMISFT-UHFFFAOYSA-N 0 0 196.206 0.033 10 0 ACAERN CC(=O)CCn1cnccc1=O 82599161 573123280 /nfs/dbraw/zinc/12/32/80/573123280.db2.gz BSEAGSXSXNIGBA-UHFFFAOYSA-N 0 0 166.180 0.222 10 0 ACAERN C[C@H]1CCC[C@H]1N1CC(=O)NC(=O)C1 82606111 573123310 /nfs/dbraw/zinc/12/33/10/573123310.db2.gz NCLCURYFRDLXIE-JGVFFNPUSA-N 0 0 196.250 0.133 10 0 ACAERN CC[C@@H](O)Cn1c(C)nc(C)cc1=O 82599185 573123327 /nfs/dbraw/zinc/12/33/27/573123327.db2.gz FTKDLRBKLIKFEU-SECBINFHSA-N 0 0 196.250 0.631 10 0 ACAERN CC[C@H](C(C)C)N1CC(=O)NC(=O)C1 82606200 573123338 /nfs/dbraw/zinc/12/33/38/573123338.db2.gz FQIOTJFDVJLCFU-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CCNN(CC)C(=S)NC 238280567 573123345 /nfs/dbraw/zinc/12/33/45/573123345.db2.gz GFLWIYZDKIYOPE-UHFFFAOYSA-N 0 0 161.274 0.337 10 0 ACAERN C[C@H](CCO)NC(=O)C1(F)CCC1 308274423 573123351 /nfs/dbraw/zinc/12/33/51/573123351.db2.gz UNNYMTOGQUJVBM-SSDOTTSWSA-N 0 0 189.230 0.766 10 0 ACAERN CC[C@@H](OCOC)C(C)=O 238288839 573123355 /nfs/dbraw/zinc/12/33/55/573123355.db2.gz OTYDPJBNFXUEKW-SSDOTTSWSA-N 0 0 146.186 0.975 10 0 ACAERN CNO[C@@H]1CCCCN1C 257946907 573123357 /nfs/dbraw/zinc/12/33/57/573123357.db2.gz MCPDXNSXUYPQTE-SSDOTTSWSA-N 0 0 144.218 0.579 10 0 ACAERN CC[C@@H](O)[C@@H]1N=C(C(C)C)C(=O)O1 238281253 573123394 /nfs/dbraw/zinc/12/33/94/573123394.db2.gz NHAPXDABGXDIAL-HTRCEHHLSA-N 0 0 185.223 0.737 10 0 ACAERN COC(=O)C[C@@H]1Cn2cccc2CN1 259601142 573123402 /nfs/dbraw/zinc/12/34/02/573123402.db2.gz MDIGEZGIWNMJRX-MRVPVSSYSA-N 0 0 194.234 0.523 10 0 ACAERN C[C@@H](CCCO)NC(=O)[C@H]1CCO1 308274915 573123462 /nfs/dbraw/zinc/12/34/62/573123462.db2.gz UTJSACKHKXKDOX-JGVFFNPUSA-N 0 0 187.239 0.053 10 0 ACAERN CCc1nc(SC)nc(N)c1N 238280749 573123493 /nfs/dbraw/zinc/12/34/93/573123493.db2.gz GXJNIKLNDSNTDX-UHFFFAOYSA-N 0 0 184.268 0.925 10 0 ACAERN C[C@H]1C[C@H](Nc2nnc(N)o2)CCO1 235718388 573123516 /nfs/dbraw/zinc/12/35/16/573123516.db2.gz SHQBVAHTIBLXAZ-NTSWFWBYSA-N 0 0 198.226 0.631 10 0 ACAERN CC(C)C[C@H](C)N1CC(=O)NC(=O)C1 82605940 573123563 /nfs/dbraw/zinc/12/35/63/573123563.db2.gz XOFCZGWHOKWANI-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN OCCn1nnc(C2CCCC2)n1 258531435 573123565 /nfs/dbraw/zinc/12/35/65/573123565.db2.gz CUHIUWDRNJPRRN-UHFFFAOYSA-N 0 0 182.227 0.323 10 0 ACAERN CC(=O)CCN1NC(C)(C)CC1=O 257947592 573123581 /nfs/dbraw/zinc/12/35/81/573123581.db2.gz VUOWPJGBUZYLLP-UHFFFAOYSA-N 0 0 184.239 0.481 10 0 ACAERN CCCON(CC)C(N)=O 104652667 573123592 /nfs/dbraw/zinc/12/35/92/573123592.db2.gz YCHZVBWLKJNIHY-UHFFFAOYSA-N 0 0 146.190 0.729 10 0 ACAERN C[C@H](O)COC(=O)[C@@H]1OCC[C@H]1C 308274890 573123649 /nfs/dbraw/zinc/12/36/49/573123649.db2.gz USRLTAIIQJSCQO-GJMOJQLCSA-N 0 0 188.223 0.335 10 0 ACAERN CC[C@H](C)[C@H](C)N1CC(=O)NC(=O)C1 82606186 573123654 /nfs/dbraw/zinc/12/36/54/573123654.db2.gz IZPULHADUKSBIG-YUMQZZPRSA-N 0 0 198.266 0.379 10 0 ACAERN C[C@@H]1NCCN(c2ccco2)C1=O 257947595 573123655 /nfs/dbraw/zinc/12/36/55/573123655.db2.gz CBMMBKXCCSCVNU-ZETCQYMHSA-N 0 0 180.207 0.604 10 0 ACAERN CCC1=C(C)/C(=C\C(=O)OC)NC1=O 238288742 573123662 /nfs/dbraw/zinc/12/36/62/573123662.db2.gz ZYDPORYXDZZXIU-VMPITWQZSA-N 0 0 195.218 0.900 10 0 ACAERN CNC(=O)CC(=O)OC1CCCC1 308274825 573123673 /nfs/dbraw/zinc/12/36/73/573123673.db2.gz UXDZDDWWPFSYTN-UHFFFAOYSA-N 0 0 185.223 0.608 10 0 ACAERN CCCN(OCC)C(N)=O 104652662 573123674 /nfs/dbraw/zinc/12/36/74/573123674.db2.gz VRPFIZCYOIJTOI-UHFFFAOYSA-N 0 0 146.190 0.729 10 0 ACAERN OC[C@H]1CC2CC1[C@@H](CO)C2 114795698 573123687 /nfs/dbraw/zinc/12/36/87/573123687.db2.gz SQOIPIWSMPYRCJ-OMRMXDSLSA-N 0 0 156.225 0.633 10 0 ACAERN OCCCc1nc2n(n1)[C@H](O)CCC2 258479878 573123705 /nfs/dbraw/zinc/12/37/05/573123705.db2.gz QMBSAGVPJQOBGK-SECBINFHSA-N 0 0 197.238 0.030 10 0 ACAERN Cc1cccn2nc(CO)nc12 259333901 573123734 /nfs/dbraw/zinc/12/37/34/573123734.db2.gz DVLRVVQZPGQDQB-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN CCOC(=O)[C@@H]1CC(C)(C)C(=O)N1 114814069 573123798 /nfs/dbraw/zinc/12/37/98/573123798.db2.gz ZPVMBRHOTJXVSL-LURJTMIESA-N 0 0 185.223 0.464 10 0 ACAERN [NH3+]Cc1ncccc1[S-] 104651997 573123808 /nfs/dbraw/zinc/12/38/08/573123808.db2.gz HRWGITWHQXHLSD-UHFFFAOYSA-N 0 0 140.211 0.829 10 0 ACAERN C[C@H](O)N(c1cccc(N)c1)[C@@H](C)O 144084355 573123809 /nfs/dbraw/zinc/12/38/09/573123809.db2.gz SVKSLZVATGDTAE-OCAPTIKFSA-N 0 0 196.250 0.752 10 0 ACAERN CC[S@](=O)NC1CC(CO)C1 642846396 573123836 /nfs/dbraw/zinc/12/38/36/573123836.db2.gz XAHHTRLPUGHEHS-OGIFLDNPSA-N 0 0 177.269 0.031 10 0 ACAERN CCO[C@H](C)N(C)C(N)=O 104653770 573123925 /nfs/dbraw/zinc/12/39/25/573123925.db2.gz GQBVHHVJGUPOKR-RXMQYKEDSA-N 0 0 146.190 0.379 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])Cc1ncccc1O 238620050 573123938 /nfs/dbraw/zinc/12/39/38/573123938.db2.gz YAQMFNCKMNKSSY-LURJTMIESA-N 0 0 196.206 0.132 10 0 ACAERN Cc1cc(O[C@@H](C[NH3+])C(=O)[O-])ccn1 715446921 573123947 /nfs/dbraw/zinc/12/39/47/573123947.db2.gz LNZHHOPEOZWXDV-QMMMGPOBSA-N 0 0 196.206 0.181 10 0 ACAERN C[C@@H](CCCO)NC(=O)[C@@H]1CCO1 308274919 573123954 /nfs/dbraw/zinc/12/39/54/573123954.db2.gz UTJSACKHKXKDOX-YUMQZZPRSA-N 0 0 187.239 0.053 10 0 ACAERN CCOC(=O)c1nc(N)cnc1C 238280959 573125393 /nfs/dbraw/zinc/12/53/93/573125393.db2.gz LSPPIUSUMZDMAW-UHFFFAOYSA-N 0 0 181.195 0.544 10 0 ACAERN CSc1cc(CNN)ccc1N 259334917 573124029 /nfs/dbraw/zinc/12/40/29/573124029.db2.gz XNFYZZJRIXALCZ-UHFFFAOYSA-N 0 0 183.280 0.954 10 0 ACAERN O=C1OCCCN1[C@@H](CO)C1CCC1 717595255 573124031 /nfs/dbraw/zinc/12/40/31/573124031.db2.gz NLBADCISEKPIPM-VIFPVBQESA-N 0 0 199.250 0.990 10 0 ACAERN C/C=C(/C)N 104653234 573124032 /nfs/dbraw/zinc/12/40/32/573124032.db2.gz KZFUWRMVPLBQKD-ARJAWSKDSA-N 0 0 71.123 0.869 10 0 ACAERN C[C@@H](CF)NCN1CCC(=O)CC1 308274447 573124044 /nfs/dbraw/zinc/12/40/44/573124044.db2.gz UOAAEVJOPRDEDK-QMMMGPOBSA-N 0 0 188.246 0.556 10 0 ACAERN CCc1nnc(CN(C)OC)n1C 308274348 573124065 /nfs/dbraw/zinc/12/40/65/573124065.db2.gz URWBGXIYENIMTH-UHFFFAOYSA-N 0 0 184.243 0.371 10 0 ACAERN C[C@H](CC(N)=O)C(C)(C)O 104654024 573124104 /nfs/dbraw/zinc/12/41/04/573124104.db2.gz KCSFNHHKMDZHOC-RXMQYKEDSA-N 0 0 145.202 0.269 10 0 ACAERN C[C@@H](O)CCCNc1cnn(C)c1 308274375 573124280 /nfs/dbraw/zinc/12/42/80/573124280.db2.gz UTRNWZMFTHFAIB-MRVPVSSYSA-N 0 0 183.255 0.993 10 0 ACAERN CCOCCC(=O)c1cn(C)nn1 308268615 573124290 /nfs/dbraw/zinc/12/42/90/573124290.db2.gz QVGMWFRJRGTMGC-UHFFFAOYSA-N 0 0 183.211 0.424 10 0 ACAERN c1coc(Cn2cncn2)c1 82615436 573125437 /nfs/dbraw/zinc/12/54/37/573125437.db2.gz TYHQCFQAUARASK-UHFFFAOYSA-N 0 0 149.153 0.919 10 0 ACAERN CCc1nc[nH]c(=O)c1C(=O)OC 238281103 573124380 /nfs/dbraw/zinc/12/43/80/573124380.db2.gz SHXSGVZJXBJFGG-UHFFFAOYSA-N 0 0 182.179 0.119 10 0 ACAERN Cc1cc(N)c(N)c(=O)[nH]1 104653424 573124404 /nfs/dbraw/zinc/12/44/04/573124404.db2.gz QDPBFNSXUVIBTG-UHFFFAOYSA-N 0 0 139.158 0.260 10 0 ACAERN CCCCNC(=O)c1nonc1N 49834600 573124414 /nfs/dbraw/zinc/12/44/14/573124414.db2.gz JSBSFAMQNSXPSD-UHFFFAOYSA-N 0 0 184.199 0.182 10 0 ACAERN CC(=O)[C@H](C(N)=O)C(C)C 104653678 573124478 /nfs/dbraw/zinc/12/44/78/573124478.db2.gz WUSLYFXHDQTUTC-ZCFIWIBFSA-N 0 0 143.186 0.333 10 0 ACAERN C[C@H](CO)CNC(=O)N[C@H](C)CF 308268938 573124479 /nfs/dbraw/zinc/12/44/79/573124479.db2.gz RCLNDSKDEGPGGS-NKWVEPMBSA-N 0 0 192.234 0.272 10 0 ACAERN CO[C@H]1C[C@H]1c1nc2cncnc2[nH]1 689918361 573124561 /nfs/dbraw/zinc/12/45/61/573124561.db2.gz LACGXENIZGYXTF-VDTYLAMSSA-N 0 0 190.206 0.855 10 0 ACAERN CCC[C@@H]1SC[C@@H]2C(=O)NC(=O)[C@@H]12 238281282 573124562 /nfs/dbraw/zinc/12/45/62/573124562.db2.gz CNDVTIVJTQPFQT-LYFYHCNISA-N 0 0 199.275 0.791 10 0 ACAERN OCCC[C@@H]1OCCC[C@@H]1O 198676697 573124583 /nfs/dbraw/zinc/12/45/83/573124583.db2.gz HNQSVHWZABMZAE-YUMQZZPRSA-N 0 0 160.213 0.299 10 0 ACAERN CCc1nc(NC)nc(=S)[nH]1 238280653 573124617 /nfs/dbraw/zinc/12/46/17/573124617.db2.gz NJMFEZCLRALDRU-UHFFFAOYSA-N 0 0 170.241 0.764 10 0 ACAERN Cc1ncoc1C(N)=S 104653489 573124645 /nfs/dbraw/zinc/12/46/45/573124645.db2.gz YVNPUFWTVKPEJS-UHFFFAOYSA-N 0 0 142.183 0.617 10 0 ACAERN CNOCCCCCO 257949490 573124650 /nfs/dbraw/zinc/12/46/50/573124650.db2.gz MGEUONQSGSXLDA-UHFFFAOYSA-N 0 0 133.191 0.300 10 0 ACAERN C/C=C/Cn1c(=O)ccn(C)c1=O 82614970 573124661 /nfs/dbraw/zinc/12/46/61/573124661.db2.gz CNMKPHIMRIALLH-ONEGZZNKSA-N 0 0 180.207 0.123 10 0 ACAERN NC(=O)[C@]12C[C@@H]3C[C@H]1[C@H]2C3 104652964 573124681 /nfs/dbraw/zinc/12/46/81/573124681.db2.gz ARRMFGCGCHTSDF-KINIKFKOSA-N 0 0 137.182 0.518 10 0 ACAERN [NH3+][C@@H](CC1=CCC1)C(=O)[O-] 104652614 573124711 /nfs/dbraw/zinc/12/47/11/573124711.db2.gz IFAICFYSKHRTER-LURJTMIESA-N 0 0 141.170 0.509 10 0 ACAERN CN(C)C(C)(C)C(=O)c1cncnc1 85734632 573125422 /nfs/dbraw/zinc/12/54/22/573125422.db2.gz IXXHZNNEMIUYBH-UHFFFAOYSA-N 0 0 193.250 1.000 10 0 ACAERN CCc1nc(SC)ncc1C(N)=O 238280821 573124735 /nfs/dbraw/zinc/12/47/35/573124735.db2.gz WBOVXKHZOOTXMB-UHFFFAOYSA-N 0 0 197.263 0.860 10 0 ACAERN COc1cccc(-n2cncn2)n1 82615657 573124739 /nfs/dbraw/zinc/12/47/39/573124739.db2.gz QEZVSTMUSXUITC-UHFFFAOYSA-N 0 0 176.179 0.671 10 0 ACAERN Cc1nccn1-c1nccn(C)c1=O 82615613 573124745 /nfs/dbraw/zinc/12/47/45/573124745.db2.gz CUEAGEHLSMOZCD-UHFFFAOYSA-N 0 0 190.206 0.274 10 0 ACAERN COc1ccnc2c(C=O)cnn12 257950560 573124748 /nfs/dbraw/zinc/12/47/48/573124748.db2.gz WEDASVBZCHLNNT-UHFFFAOYSA-N 0 0 177.163 0.550 10 0 ACAERN Cc1ccc(CO[C@H](C[NH3+])C(=O)[O-])o1 715455964 573124757 /nfs/dbraw/zinc/12/47/57/573124757.db2.gz ABLNTBXFACBJOD-MRVPVSSYSA-N 0 0 199.206 0.517 10 0 ACAERN C[C@@H](Cn1ccnc1)C(N)=O 82615249 573124759 /nfs/dbraw/zinc/12/47/59/573124759.db2.gz SWVYGXWJFIRWRR-LURJTMIESA-N 0 0 153.185 0.005 10 0 ACAERN C[C@H](O)N(c1cccc(N)c1)[C@H](C)O 144084777 573124822 /nfs/dbraw/zinc/12/48/22/573124822.db2.gz SVKSLZVATGDTAE-YUMQZZPRSA-N 0 0 196.250 0.752 10 0 ACAERN Cn1nc(C2CC2)c2c(N)n[nH]c21 82613498 573124776 /nfs/dbraw/zinc/12/47/76/573124776.db2.gz SWSADPYFLXMDSP-UHFFFAOYSA-N 0 0 177.211 0.756 10 0 ACAERN NOc1ccc2c(c1)OCCO2 257950485 573124777 /nfs/dbraw/zinc/12/47/77/573124777.db2.gz FSHIEEMRXVAGIW-UHFFFAOYSA-N 0 0 167.164 0.710 10 0 ACAERN c1cncc(CCn2cncn2)c1 82615498 573124793 /nfs/dbraw/zinc/12/47/93/573124793.db2.gz XDTWDVZHMJCBBU-UHFFFAOYSA-N 0 0 174.207 0.916 10 0 ACAERN CC[C@]1(C)CC(=O)N(C[C@@H](C)O)O1 257949212 573124814 /nfs/dbraw/zinc/12/48/14/573124814.db2.gz VWPJDTQUXQLJMH-VXNVDRBHSA-N 0 0 187.239 0.700 10 0 ACAERN CCCCCn1ccc(=O)[nH]c1=O 82614929 573124826 /nfs/dbraw/zinc/12/48/26/573124826.db2.gz NMBINAACASKEPS-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN CCn1nc(COC)c2c(N)n[nH]c21 82613530 573124843 /nfs/dbraw/zinc/12/48/43/573124843.db2.gz URPPULGPKYFZFV-UHFFFAOYSA-N 0 0 195.226 0.508 10 0 ACAERN Fc1ccc(-n2cncn2)nc1 82615658 573124864 /nfs/dbraw/zinc/12/48/64/573124864.db2.gz MMLWWZLHLYWLEJ-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN CC(=O)c1ncc2c(n1)COCC2 257949371 573124872 /nfs/dbraw/zinc/12/48/72/573124872.db2.gz WAMGIHKOZSUECA-UHFFFAOYSA-N 0 0 178.191 0.752 10 0 ACAERN C/C=C/Cn1ccc(=O)[nH]c1=O 82614934 573124899 /nfs/dbraw/zinc/12/48/99/573124899.db2.gz MURRMXKERXMESU-NSCUHMNNSA-N 0 0 166.180 0.113 10 0 ACAERN CCc1c[nH]c([C@@H]2COCCN2)n1 257949258 573124948 /nfs/dbraw/zinc/12/49/48/573124948.db2.gz VYBFUUYAVHBSTN-QMMMGPOBSA-N 0 0 181.239 0.633 10 0 ACAERN c1ncn(C[C@H]2CCCCO2)n1 82615443 573124953 /nfs/dbraw/zinc/12/49/53/573124953.db2.gz SVINKJIXKVTTRP-MRVPVSSYSA-N 0 0 167.212 0.847 10 0 ACAERN OCCC[C@@H]1OCCC[C@H]1O 198676713 573124984 /nfs/dbraw/zinc/12/49/84/573124984.db2.gz HNQSVHWZABMZAE-SFYZADRCSA-N 0 0 160.213 0.299 10 0 ACAERN CC[C@@H]1N[C@@H](C)CN(C)C1=O 238288706 573124987 /nfs/dbraw/zinc/12/49/87/573124987.db2.gz CNFWUMJABNXCRZ-BQBZGAKWSA-N 0 0 156.229 0.215 10 0 ACAERN NC(=O)c1ccccc1-n1cncn1 82615687 573124997 /nfs/dbraw/zinc/12/49/97/573124997.db2.gz NRJVUCPIPPLKIZ-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN Cc1ncccc1NC(N)=O 85726920 573125014 /nfs/dbraw/zinc/12/50/14/573125014.db2.gz ZNVUYBBDEJHVEJ-UHFFFAOYSA-N 0 0 151.169 0.881 10 0 ACAERN C=C=CN 104653208 573125046 /nfs/dbraw/zinc/12/50/46/573125046.db2.gz MMIYQUJJUSEAKX-UHFFFAOYSA-N 0 0 55.080 0.244 10 0 ACAERN O=C1OCCCN1[C@H](CO)C1CCC1 717595252 573125052 /nfs/dbraw/zinc/12/50/52/573125052.db2.gz NLBADCISEKPIPM-SECBINFHSA-N 0 0 199.250 0.990 10 0 ACAERN CC(C)(C)[C@](C)(CO)CON 258532561 573125057 /nfs/dbraw/zinc/12/50/57/573125057.db2.gz NJYYHGCHGRFSCK-MRVPVSSYSA-N 0 0 161.245 0.921 10 0 ACAERN CCc1nn(CC)c2[nH]nc(N)c12 82613526 573125069 /nfs/dbraw/zinc/12/50/69/573125069.db2.gz FFHTZJXABNTXIV-UHFFFAOYSA-N 0 0 179.227 0.924 10 0 ACAERN c1ncn(C[C@@H]2CCCCO2)n1 82615442 573125082 /nfs/dbraw/zinc/12/50/82/573125082.db2.gz SVINKJIXKVTTRP-QMMMGPOBSA-N 0 0 167.212 0.847 10 0 ACAERN Nc1cnn(CC2(O)CCCC2)c1 585158585 573125094 /nfs/dbraw/zinc/12/50/94/573125094.db2.gz KHRIYKNXIZNVCQ-UHFFFAOYSA-N 0 0 181.239 0.770 10 0 ACAERN CC/C(=C/CO)OC 238280844 573125116 /nfs/dbraw/zinc/12/51/16/573125116.db2.gz URNMGLMPUFUUIY-XQRVVYSFSA-N 0 0 116.160 0.919 10 0 ACAERN CCc1nccn1Cc1ncon1 82615360 573125136 /nfs/dbraw/zinc/12/51/36/573125136.db2.gz WCDHMDZUJSGFMU-UHFFFAOYSA-N 0 0 178.195 0.877 10 0 ACAERN O=Cc1ncc2ccc(O)cn12 258532546 573125141 /nfs/dbraw/zinc/12/51/41/573125141.db2.gz NJTWTWFKQRMTAN-UHFFFAOYSA-N 0 0 162.148 0.852 10 0 ACAERN CCC[C@H]1C[C@@H](C(N)=O)OC1=O 238281036 573125148 /nfs/dbraw/zinc/12/51/48/573125148.db2.gz RQNZOHHFDVPLKU-WDSKDSINSA-N 0 0 171.196 0.204 10 0 ACAERN CCSCCC[NH2+]CC(N)=O 128860896 573125173 /nfs/dbraw/zinc/12/51/73/573125173.db2.gz PKARYUCBFRCNHC-UHFFFAOYSA-N 0 0 176.285 0.205 10 0 ACAERN CCn1ccc(=O)n(C(F)F)c1=O 82614950 573125178 /nfs/dbraw/zinc/12/51/78/573125178.db2.gz URYSNTUJHGMSKZ-UHFFFAOYSA-N 0 0 190.149 0.425 10 0 ACAERN CSc1c(CO)c(C)nn1C 82617043 573125207 /nfs/dbraw/zinc/12/52/07/573125207.db2.gz AZDYHAJCNPNLDM-UHFFFAOYSA-N 0 0 172.253 0.943 10 0 ACAERN CCC[C@H]1COCO[C@H]1O 238280621 573125211 /nfs/dbraw/zinc/12/52/11/573125211.db2.gz AFIAZTQCGCHTGJ-NKWVEPMBSA-N 0 0 146.186 0.725 10 0 ACAERN CCc1noc([C@@H](N)CCO)n1 40710603 573125228 /nfs/dbraw/zinc/12/52/28/573125228.db2.gz ZHEBTFVXKVFFSN-YFKPBYRVSA-N 0 0 171.200 0.014 10 0 ACAERN COc1ncc(N)o1 257950712 573125275 /nfs/dbraw/zinc/12/52/75/573125275.db2.gz WXLSMMKCZMDCES-UHFFFAOYSA-N 0 0 114.104 0.265 10 0 ACAERN CC[C@@H](C[C@H](N)C(=O)[O-])[NH+](C)C 259337098 573125292 /nfs/dbraw/zinc/12/52/92/573125292.db2.gz FANYUYMSHMFKQG-BQBZGAKWSA-N 0 0 174.244 0.129 10 0 ACAERN COC(=O)C[C@H]1CO[C@@H](C2CC2)O1 258535092 573127504 /nfs/dbraw/zinc/12/75/04/573127504.db2.gz HDWXHXSZEMIZSR-IONNQARKSA-N 0 0 186.207 0.701 10 0 ACAERN Cc1cc(-n2cncn2)ncn1 82615683 573125620 /nfs/dbraw/zinc/12/56/20/573125620.db2.gz WCRHNELZPGOAHV-UHFFFAOYSA-N 0 0 161.168 0.366 10 0 ACAERN COc1ccn2c(CO)ncc2c1 257949285 573125641 /nfs/dbraw/zinc/12/56/41/573125641.db2.gz VYSKPMMOIKTPLJ-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN OCCSc1cc(F)nc(F)n1 642846654 573125643 /nfs/dbraw/zinc/12/56/43/573125643.db2.gz HXICPIVJPIIEDR-UHFFFAOYSA-N 0 0 192.190 0.892 10 0 ACAERN CCO[C@@H](C)N(C)C(N)=O 104653767 573125673 /nfs/dbraw/zinc/12/56/73/573125673.db2.gz GQBVHHVJGUPOKR-YFKPBYRVSA-N 0 0 146.190 0.379 10 0 ACAERN COCC(=O)N1C[C@@H]2[C@H](C1)C2(F)F 715456724 573125688 /nfs/dbraw/zinc/12/56/88/573125688.db2.gz FLRMWNYOGNVWCW-OLQVQODUSA-N 0 0 191.177 0.356 10 0 ACAERN [NH3+][C@H](CC1=CCC1)C(=O)[O-] 104652618 573125702 /nfs/dbraw/zinc/12/57/02/573125702.db2.gz IFAICFYSKHRTER-ZCFIWIBFSA-N 0 0 141.170 0.509 10 0 ACAERN [NH3+][C@@H](c1ccccn1)C1(C(=O)[O-])CC1 259336286 573127970 /nfs/dbraw/zinc/12/79/70/573127970.db2.gz JFRSDHMNLMNZDD-QMMMGPOBSA-N 0 0 192.218 0.946 10 0 ACAERN Cc1cccnc1-n1cncn1 82615651 573125757 /nfs/dbraw/zinc/12/57/57/573125757.db2.gz LPZOMZYLONOZMO-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CCC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 259334166 573125773 /nfs/dbraw/zinc/12/57/73/573125773.db2.gz OTUSKSWYOLKYKA-JIGDXULJSA-N 0 0 169.224 0.659 10 0 ACAERN CCC(=O)CCC(N)=O 104654640 573125780 /nfs/dbraw/zinc/12/57/80/573125780.db2.gz JLHFXRQYPGSFGJ-UHFFFAOYSA-N 0 0 129.159 0.231 10 0 ACAERN CCn1nc(C)c2c(N)n[nH]c21 82613529 573125808 /nfs/dbraw/zinc/12/58/08/573125808.db2.gz KDUGOEFFEONCDJ-UHFFFAOYSA-N 0 0 165.200 0.670 10 0 ACAERN Cn1ccnc1-n1ccnc1 82615568 573125724 /nfs/dbraw/zinc/12/57/24/573125724.db2.gz SYEZSPQZMFXCEC-UHFFFAOYSA-N 0 0 148.169 0.606 10 0 ACAERN C[C@@H]1CCCN1NC(N)=O 104651979 573125739 /nfs/dbraw/zinc/12/57/39/573125739.db2.gz WZEJOBGNMBLYMP-RXMQYKEDSA-N 0 0 143.190 0.054 10 0 ACAERN COC(=O)C1(CCO)CSC1 257949260 573128238 /nfs/dbraw/zinc/12/82/38/573128238.db2.gz VYFSYQWCCFWCCZ-UHFFFAOYSA-N 0 0 176.237 0.275 10 0 ACAERN CC[C@@H]1[NH2+]C[C@@H]2[C@@H](C(=O)[O-])[C@H]12 238288608 573125836 /nfs/dbraw/zinc/12/58/36/573125836.db2.gz MGCSHKSCVBCZHR-ZTYPAOSTSA-N 0 0 155.197 0.315 10 0 ACAERN Cc1cccc(-n2cncn2)n1 82615654 573125838 /nfs/dbraw/zinc/12/58/38/573125838.db2.gz RFJLMFBHNCKSEU-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CC(N)=C(C)C(N)=S 104652477 573125865 /nfs/dbraw/zinc/12/58/65/573125865.db2.gz MAFVRLBWMBLMLR-VKHMYHEASA-N 0 0 130.216 0.948 10 0 ACAERN NC1=CCn2cccc21 104653547 573125881 /nfs/dbraw/zinc/12/58/81/573125881.db2.gz FRXRIVRLOHDKOE-UHFFFAOYSA-N 0 0 120.155 0.801 10 0 ACAERN Nc1cnn(C[C@H](O)C(F)(F)F)c1 585158718 573125895 /nfs/dbraw/zinc/12/58/95/573125895.db2.gz WECXKHPCWFSEAN-YFKPBYRVSA-N 0 0 195.144 0.389 10 0 ACAERN Cn1cc(Cn2cncn2)cn1 82615504 573125914 /nfs/dbraw/zinc/12/59/14/573125914.db2.gz ZQEKTXDKWQSJMM-UHFFFAOYSA-N 0 0 163.184 0.060 10 0 ACAERN CC(C)N(C#N)C(N)=S 104653833 573125966 /nfs/dbraw/zinc/12/59/66/573125966.db2.gz YWPZHKFBKUFROS-UHFFFAOYSA-N 0 0 143.215 0.421 10 0 ACAERN OC[C@@H]1CC2CC1[C@H](CO)C2 114795695 573126060 /nfs/dbraw/zinc/12/60/60/573126060.db2.gz SQOIPIWSMPYRCJ-QXNPHUFVSA-N 0 0 156.225 0.633 10 0 ACAERN CC(=O)[C@@H](C(N)=O)C(C)C 104653674 573126068 /nfs/dbraw/zinc/12/60/68/573126068.db2.gz WUSLYFXHDQTUTC-LURJTMIESA-N 0 0 143.186 0.333 10 0 ACAERN C[NH2+]C[C@@H](C(=O)[O-])c1ccco1 258235034 573126079 /nfs/dbraw/zinc/12/60/79/573126079.db2.gz RPHCAFLDKBVTMP-ZCFIWIBFSA-N 0 0 169.180 0.667 10 0 ACAERN Cc1cc(C)n(C[C@H](C)C(N)=O)n1 82615120 573126146 /nfs/dbraw/zinc/12/61/46/573126146.db2.gz OFLCHNUNDFJATO-LURJTMIESA-N 0 0 181.239 0.621 10 0 ACAERN COC(C)(C)CN[C@@H]1CCOC1=O 308273207 573126178 /nfs/dbraw/zinc/12/61/78/573126178.db2.gz UBNNCSJGPWYBOU-SSDOTTSWSA-N 0 0 187.239 0.317 10 0 ACAERN CN1CCC[C@@H]1c1nc(CCO)no1 257951051 573128257 /nfs/dbraw/zinc/12/82/57/573128257.db2.gz IPWLUOVSNRIHOI-SSDOTTSWSA-N 0 0 197.238 0.371 10 0 ACAERN c1ccn(Cc2ncon2)c1 82615155 573126190 /nfs/dbraw/zinc/12/61/90/573126190.db2.gz SLPJFVKUEXPBTR-UHFFFAOYSA-N 0 0 149.153 0.919 10 0 ACAERN COC(=O)/C=C\NCc1cccnc1 308272319 573126243 /nfs/dbraw/zinc/12/62/43/573126243.db2.gz DETXQZWMBWSTIF-XQRVVYSFSA-N 0 0 192.218 0.858 10 0 ACAERN Cc1ccc(-n2cncn2)nc1 82615668 573126249 /nfs/dbraw/zinc/12/62/49/573126249.db2.gz CUYOQFJRCCIRBZ-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN C[C@@H](O)CN1NC2(CCC2)CC1=O 257949373 573126290 /nfs/dbraw/zinc/12/62/90/573126290.db2.gz WAOPUEWGRLVUQG-SSDOTTSWSA-N 0 0 184.239 0.027 10 0 ACAERN CC[C@]1(C)CC(=O)N(C[C@H](C)O)O1 257949210 573126307 /nfs/dbraw/zinc/12/63/07/573126307.db2.gz VWPJDTQUXQLJMH-IONNQARKSA-N 0 0 187.239 0.700 10 0 ACAERN C[C@H](O)CN1NC2(CCC2)CC1=O 257949374 573126343 /nfs/dbraw/zinc/12/63/43/573126343.db2.gz WAOPUEWGRLVUQG-ZETCQYMHSA-N 0 0 184.239 0.027 10 0 ACAERN OC[C@H](c1cccnc1)C1COC1 258480079 573126366 /nfs/dbraw/zinc/12/63/66/573126366.db2.gz BHGGDXIOIIZOGT-SNVBAGLBSA-N 0 0 179.219 0.804 10 0 ACAERN COC(=O)C(F)(F)C(=O)C1CC1 257949353 573126383 /nfs/dbraw/zinc/12/63/83/573126383.db2.gz WAFMVWZWMNHNSP-UHFFFAOYSA-N 0 0 178.134 0.774 10 0 ACAERN CC[C@@H]1C(=O)OC[C@@H]1CC(=O)NC 238283101 573128269 /nfs/dbraw/zinc/12/82/69/573128269.db2.gz JQYYCHIRWPKYSB-BQBZGAKWSA-N 0 0 185.223 0.322 10 0 ACAERN Cc1ccnn1CCC[C@@H](O)CO 308272028 573126412 /nfs/dbraw/zinc/12/64/12/573126412.db2.gz SNMKKLZBVYJXCL-SECBINFHSA-N 0 0 184.239 0.325 10 0 ACAERN CC[C@](C)(Cl)[C@H]([NH3+])C(=O)[O-] 238282295 573126417 /nfs/dbraw/zinc/12/64/17/573126417.db2.gz LFXZIUVCPKLQNW-XINAWCOVSA-N 0 0 165.620 0.806 10 0 ACAERN CC[C@](C)(Cl)[C@@H]([NH3+])C(=O)[O-] 238282221 573126445 /nfs/dbraw/zinc/12/64/45/573126445.db2.gz LFXZIUVCPKLQNW-NJGYIYPDSA-N 0 0 165.620 0.806 10 0 ACAERN CC[C@H](C)n1cc(C(N)=O)c(N)n1 123695038 573126458 /nfs/dbraw/zinc/12/64/58/573126458.db2.gz XMILYSUIUYJFDZ-YFKPBYRVSA-N 0 0 182.227 0.535 10 0 ACAERN Cc1cc(NC=O)n[nH]1 82617656 573126470 /nfs/dbraw/zinc/12/64/70/573126470.db2.gz NZLKISRPMUPIKR-UHFFFAOYSA-N 0 0 125.131 0.286 10 0 ACAERN C/C=C/C(=O)N[C@@](C)(CO)COC 308272081 573126473 /nfs/dbraw/zinc/12/64/73/573126473.db2.gz SRTURRMQUNTRPA-MOVJSRMASA-N 0 0 187.239 0.076 10 0 ACAERN CCP(CC)CC(N)=O 104653854 573126481 /nfs/dbraw/zinc/12/64/81/573126481.db2.gz GPUVGASUJHBQNP-UHFFFAOYSA-N 0 0 147.158 0.993 10 0 ACAERN C[C@@H](O)N(c1cccc(N)c1)[C@@H](C)O 144084568 573126523 /nfs/dbraw/zinc/12/65/23/573126523.db2.gz SVKSLZVATGDTAE-HTQZYQBOSA-N 0 0 196.250 0.752 10 0 ACAERN Cc1ccnc(-n2cncn2)n1 82615661 573126536 /nfs/dbraw/zinc/12/65/36/573126536.db2.gz UFXUJXXKCSXWOE-UHFFFAOYSA-N 0 0 161.168 0.366 10 0 ACAERN CCc1nc2cccc(O)n2n1 257949433 573126543 /nfs/dbraw/zinc/12/65/43/573126543.db2.gz MEGMYQKYZBBDHM-UHFFFAOYSA-N 0 0 163.180 0.997 10 0 ACAERN CCNC(=O)[C@@H](C)n1ccnc1C 82615317 573126544 /nfs/dbraw/zinc/12/65/44/573126544.db2.gz OEASODUHZAMQQE-SSDOTTSWSA-N 0 0 181.239 0.889 10 0 ACAERN CCCC=C=CC(N)=O 104652300 573126588 /nfs/dbraw/zinc/12/65/88/573126588.db2.gz DGCNDHQJZHWDQH-UHFFFAOYSA-N 0 0 125.171 0.983 10 0 ACAERN c1nc2c(c(-n3cncn3)n1)CCC2 82615681 573126592 /nfs/dbraw/zinc/12/65/92/573126592.db2.gz OCNANGSUUAKIMJ-UHFFFAOYSA-N 0 0 187.206 0.546 10 0 ACAERN CC[C@H](C)Cn1ccc(=O)[nH]c1=O 82614927 573126598 /nfs/dbraw/zinc/12/65/98/573126598.db2.gz AJDAKHHBEMRCEW-ZETCQYMHSA-N 0 0 182.223 0.583 10 0 ACAERN CCn1ccnc1-n1cncn1 82615655 573126606 /nfs/dbraw/zinc/12/66/06/573126606.db2.gz YQIMZCWEVAMLAR-UHFFFAOYSA-N 0 0 163.184 0.484 10 0 ACAERN Nc1cc(F)nc(Cl)n1 104653501 573126607 /nfs/dbraw/zinc/12/66/07/573126607.db2.gz KUWSOFUNKJGFPZ-UHFFFAOYSA-N 0 0 147.540 0.851 10 0 ACAERN C[C@@H]1Nc2ccc(CO)cc2OC1=O 259336311 573126608 /nfs/dbraw/zinc/12/66/08/573126608.db2.gz SSSLSOUUGSPWOS-LURJTMIESA-N 0 0 193.202 0.898 10 0 ACAERN Cc1cnc(-n2cncn2)nc1 82615660 573126613 /nfs/dbraw/zinc/12/66/13/573126613.db2.gz YWWSNFSYERRHCB-UHFFFAOYSA-N 0 0 161.168 0.366 10 0 ACAERN Cn1oc(=O)c2c(O)cccc21 258534034 573126626 /nfs/dbraw/zinc/12/66/26/573126626.db2.gz NTZIWXMKYVPODL-UHFFFAOYSA-N 0 0 165.148 0.837 10 0 ACAERN c1cnnc(-n2cncn2)c1 82615682 573126635 /nfs/dbraw/zinc/12/66/35/573126635.db2.gz IOMMWDFZKRKJNB-UHFFFAOYSA-N 0 0 147.141 0.057 10 0 ACAERN O=C1NCCCC[C@@H]1n1cncn1 82615410 573126640 /nfs/dbraw/zinc/12/66/40/573126640.db2.gz DFAUSZOOTPWSJE-ZETCQYMHSA-N 0 0 180.211 0.119 10 0 ACAERN Cn1ccnc1-n1cncn1 82615650 573126685 /nfs/dbraw/zinc/12/66/85/573126685.db2.gz KMNWZKGBRLNTEL-UHFFFAOYSA-N 0 0 149.157 0.001 10 0 ACAERN CN1CCC[C@H]1c1nc(CCO)no1 257951052 573126691 /nfs/dbraw/zinc/12/66/91/573126691.db2.gz IPWLUOVSNRIHOI-ZETCQYMHSA-N 0 0 197.238 0.371 10 0 ACAERN C[C@H]1CCCN1NC(N)=O 104651982 573126712 /nfs/dbraw/zinc/12/67/12/573126712.db2.gz WZEJOBGNMBLYMP-YFKPBYRVSA-N 0 0 143.190 0.054 10 0 ACAERN CC(C)(C)n1cc(C(N)=O)c(N)n1 123688754 573126721 /nfs/dbraw/zinc/12/67/21/573126721.db2.gz JGRVUKLFDZDLMD-UHFFFAOYSA-N 0 0 182.227 0.319 10 0 ACAERN CC(=O)Nc1c(O)cccc1CCO 257949675 573126722 /nfs/dbraw/zinc/12/67/22/573126722.db2.gz AVUAJOURSKZSKK-UHFFFAOYSA-N 0 0 195.218 0.885 10 0 ACAERN Cc1c[nH]c(C)c1C(N)=O 104653396 573126779 /nfs/dbraw/zinc/12/67/79/573126779.db2.gz XMEDONBRMQPJIX-UHFFFAOYSA-N 0 0 138.170 0.730 10 0 ACAERN Cn1ncc(C(C)(C)C)c(N)c1=O 257949402 573126830 /nfs/dbraw/zinc/12/68/30/573126830.db2.gz MDEIWZAICOCXJY-UHFFFAOYSA-N 0 0 181.239 0.660 10 0 ACAERN CNO[C@H]1CCCCN1C 257949381 573126853 /nfs/dbraw/zinc/12/68/53/573126853.db2.gz MCPDXNSXUYPQTE-ZETCQYMHSA-N 0 0 144.218 0.579 10 0 ACAERN Cc1cc(C)n(Cc2ncon2)n1 82615076 573126875 /nfs/dbraw/zinc/12/68/75/573126875.db2.gz QQHXFVFHYJIFOT-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN Cc1nccc(-n2cncn2)n1 82615666 573126897 /nfs/dbraw/zinc/12/68/97/573126897.db2.gz ZEDMBAUNKDOJPW-UHFFFAOYSA-N 0 0 161.168 0.366 10 0 ACAERN c1cc(Cn2cncn2)ccn1 82615479 573126903 /nfs/dbraw/zinc/12/69/03/573126903.db2.gz IHRDKZXYFLDLDQ-UHFFFAOYSA-N 0 0 160.180 0.721 10 0 ACAERN C[N-]C(=S)SC(N)=[NH2+] 104652352 573126942 /nfs/dbraw/zinc/12/69/42/573126942.db2.gz IHZHFUNGGYVNBE-UHFFFAOYSA-N 0 0 149.244 0.117 10 0 ACAERN Cn1nc(C(F)F)c2c(N)n[nH]c21 82613496 573126978 /nfs/dbraw/zinc/12/69/78/573126978.db2.gz CCDVFMZTKZTDDY-UHFFFAOYSA-N 0 0 187.153 0.816 10 0 ACAERN CNC(=O)CCOC(=O)C(C)(C)F 308272414 573126986 /nfs/dbraw/zinc/12/69/86/573126986.db2.gz STZHYPDOCTWADO-UHFFFAOYSA-N 0 0 191.202 0.414 10 0 ACAERN Cc1nccn1C[C@@H](C)C(N)=O 82615319 573126997 /nfs/dbraw/zinc/12/69/97/573126997.db2.gz RBTOKEMXKBCFIB-ZCFIWIBFSA-N 0 0 167.212 0.313 10 0 ACAERN Cc1ccc(-n2cncn2)nn1 82615685 573127016 /nfs/dbraw/zinc/12/70/16/573127016.db2.gz ZKBYYTSGKWRICI-UHFFFAOYSA-N 0 0 161.168 0.366 10 0 ACAERN CC[C@@]12CCCN(C(=O)NC1=O)C2=O 238282520 573127023 /nfs/dbraw/zinc/12/70/23/573127023.db2.gz APCXNKKFSZILKB-SECBINFHSA-N 0 0 196.206 0.255 10 0 ACAERN Cc1nccn1-c1cnccn1 82615612 573127042 /nfs/dbraw/zinc/12/70/42/573127042.db2.gz CRSUUPWWZBGAFB-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CC[C@@]12CCC(=O)[C@@H]1O2 238282077 573127066 /nfs/dbraw/zinc/12/70/66/573127066.db2.gz WVQJDIOZHLMZFM-NKWVEPMBSA-N 0 0 126.155 0.897 10 0 ACAERN Cc1nc2c([nH]1)C[C@H](CO)CC2=O 74303889 573127068 /nfs/dbraw/zinc/12/70/68/573127068.db2.gz RUGWLQDFYNTVNT-LURJTMIESA-N 0 0 180.207 0.456 10 0 ACAERN Cc1ccnc(-n2cncn2)c1 82615693 573127073 /nfs/dbraw/zinc/12/70/73/573127073.db2.gz AKNGQQMHISUGPZ-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN Cc1cc(F)cc(NC[C@H](O)CO)c1 85730893 573127093 /nfs/dbraw/zinc/12/70/93/573127093.db2.gz WUIQBRNDYCEMNT-JTQLQIEISA-N 0 0 199.225 0.899 10 0 ACAERN O=C1NCCCC[C@@H]1n1cccn1 82614993 573127133 /nfs/dbraw/zinc/12/71/33/573127133.db2.gz NEQVNAZWKHBSMU-QMMMGPOBSA-N 0 0 179.223 0.724 10 0 ACAERN OCCc1ncc2c(n1)CSC2 257950480 573127144 /nfs/dbraw/zinc/12/71/44/573127144.db2.gz WCOPQFMIJKNUKB-UHFFFAOYSA-N 0 0 182.248 0.758 10 0 ACAERN CCNC(=O)C1=CN(C)[C@H](O)CC1 238282830 573127148 /nfs/dbraw/zinc/12/71/48/573127148.db2.gz ZJPQUHXSYGWYML-MRVPVSSYSA-N 0 0 184.239 0.050 10 0 ACAERN Cc1nnc(Cn2cncn2)o1 82615486 573127160 /nfs/dbraw/zinc/12/71/60/573127160.db2.gz GURIILJBMBIUPX-UHFFFAOYSA-N 0 0 165.156 0.018 10 0 ACAERN c1cnn(Cc2ncon2)c1 82614998 573127169 /nfs/dbraw/zinc/12/71/69/573127169.db2.gz QMZJJLGWSKATOD-UHFFFAOYSA-N 0 0 150.141 0.314 10 0 ACAERN CNCc1ncc2c(n1)COC2 258532759 573127208 /nfs/dbraw/zinc/12/72/08/573127208.db2.gz NQACGHAYTJZOAW-UHFFFAOYSA-N 0 0 165.196 0.226 10 0 ACAERN C[C@@H]1Nc2c(N)cccc2OC1=O 259336009 573127211 /nfs/dbraw/zinc/12/72/11/573127211.db2.gz SRQLVFCDVNKZTN-YFKPBYRVSA-N 0 0 178.191 0.988 10 0 ACAERN O=C1NCCCC[C@H]1n1cccn1 82614992 573127228 /nfs/dbraw/zinc/12/72/28/573127228.db2.gz NEQVNAZWKHBSMU-MRVPVSSYSA-N 0 0 179.223 0.724 10 0 ACAERN CC[C@H]1CC(=O)[C@@H](O)C1 238283077 573127248 /nfs/dbraw/zinc/12/72/48/573127248.db2.gz CTTNXBNXAAJNTE-RITPCOANSA-N 0 0 128.171 0.736 10 0 ACAERN CC(C)CCNC(=O)c1nonc1N 49834537 573127263 /nfs/dbraw/zinc/12/72/63/573127263.db2.gz XSZZLFBSSMSDPW-UHFFFAOYSA-N 0 0 198.226 0.428 10 0 ACAERN CCn1[nH]c2cc(N)ccc2c1=O 257950412 573127266 /nfs/dbraw/zinc/12/72/66/573127266.db2.gz WBHXPFBOEAXOJO-UHFFFAOYSA-N 0 0 177.207 0.932 10 0 ACAERN CC[C@H]1[C@@H](C)C=NN1C(N)=O 238281727 573127278 /nfs/dbraw/zinc/12/72/78/573127278.db2.gz GRKGBRPMUFKCGX-WDSKDSINSA-N 0 0 155.201 0.781 10 0 ACAERN NC(=O)OC1CCC1 104651938 573127283 /nfs/dbraw/zinc/12/72/83/573127283.db2.gz LWABFMLTBBNLTA-UHFFFAOYSA-N 0 0 115.132 0.634 10 0 ACAERN CCC[C@@H]1[C@@H](O)CCC(=O)N1C 238282323 573127284 /nfs/dbraw/zinc/12/72/84/573127284.db2.gz QAICNEHNKMYNID-SFYZADRCSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)CC1COC1 308272942 573127297 /nfs/dbraw/zinc/12/72/97/573127297.db2.gz SZUNNAXQAQDGHC-CBAPKCEASA-N 0 0 183.251 0.795 10 0 ACAERN CC[C@]1(C(=O)OC)COCCCN1 257949248 573127335 /nfs/dbraw/zinc/12/73/35/573127335.db2.gz VXWXTUYGJYNFMO-SECBINFHSA-N 0 0 187.239 0.318 10 0 ACAERN NNC1(C2CCCCC2)COC1 258535712 573127368 /nfs/dbraw/zinc/12/73/68/573127368.db2.gz IYFJEFXAICNHPP-UHFFFAOYSA-N 0 0 170.256 0.799 10 0 ACAERN CCOC(=O)N[C@@H]1CSC[C@@H]1O 238282027 573127379 /nfs/dbraw/zinc/12/73/79/573127379.db2.gz CQQXNRWPVQUDKR-RITPCOANSA-N 0 0 191.252 0.209 10 0 ACAERN Cc1nccn1[C@H](C)C(=O)N(C)C 82615278 573127385 /nfs/dbraw/zinc/12/73/85/573127385.db2.gz BVFRWIDXMFWKMR-SSDOTTSWSA-N 0 0 181.239 0.841 10 0 ACAERN CO[C@@]1(C(=O)OCCF)CCOC1 308277062 573127387 /nfs/dbraw/zinc/12/73/87/573127387.db2.gz WFISRNTZYODSHP-QMMMGPOBSA-N 0 0 192.186 0.305 10 0 ACAERN CN(C)C(C)(C)C(=O)c1nccn1C 85734925 573127428 /nfs/dbraw/zinc/12/74/28/573127428.db2.gz RMMLKJSYQRHLHB-UHFFFAOYSA-N 0 0 195.266 0.943 10 0 ACAERN COC(=O)[C@H](N)C[C@@H](F)C1CC1 257949308 573127434 /nfs/dbraw/zinc/12/74/34/573127434.db2.gz VZDCEKMCXJCPQC-RNFRBKRXSA-N 0 0 175.203 0.625 10 0 ACAERN Cc1cc(C)n2cc(N)nc2n1 258532658 573127440 /nfs/dbraw/zinc/12/74/40/573127440.db2.gz NMKZLLNJAHNKGV-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1nccn1-c1nccn1C 82615597 573127454 /nfs/dbraw/zinc/12/74/54/573127454.db2.gz QCDIZHZMXFLSFI-UHFFFAOYSA-N 0 0 162.196 0.914 10 0 ACAERN Cn1cc(Cn2cccn2)cn1 82614988 573127514 /nfs/dbraw/zinc/12/75/14/573127514.db2.gz QRBVUQVIIODKNK-UHFFFAOYSA-N 0 0 162.196 0.665 10 0 ACAERN C[NH2+]C[C@H](C(=O)[O-])c1ccco1 258235032 573127521 /nfs/dbraw/zinc/12/75/21/573127521.db2.gz RPHCAFLDKBVTMP-LURJTMIESA-N 0 0 169.180 0.667 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)CC1COC1 308272941 573127543 /nfs/dbraw/zinc/12/75/43/573127543.db2.gz SZUNNAXQAQDGHC-APPZFPTMSA-N 0 0 183.251 0.795 10 0 ACAERN CC(N)=C(C)C(N)=S 104652483 573127576 /nfs/dbraw/zinc/12/75/76/573127576.db2.gz MAFVRLBWMBLMLR-GSVOUGTGSA-N 0 0 130.216 0.948 10 0 ACAERN C[C@H](Cn1ccnc1)C(N)=O 82615250 573127629 /nfs/dbraw/zinc/12/76/29/573127629.db2.gz SWVYGXWJFIRWRR-ZCFIWIBFSA-N 0 0 153.185 0.005 10 0 ACAERN Cc1cc(C)[n+]([O-])cc1N 104653428 573127691 /nfs/dbraw/zinc/12/76/91/573127691.db2.gz VZTWJONLKCPYDN-UHFFFAOYSA-N 0 0 138.170 0.519 10 0 ACAERN CONCc1ccccc1[C@@H](O)CO 257954026 573127726 /nfs/dbraw/zinc/12/77/26/573127726.db2.gz BHZBTEHHIOCNPI-JTQLQIEISA-N 0 0 197.234 0.363 10 0 ACAERN CC[C@@H]1C[C@H](C(=O)OC)NC1=S 238281528 573127742 /nfs/dbraw/zinc/12/77/42/573127742.db2.gz ROCDYFWXOOKUJH-PHDIDXHHSA-N 0 0 187.264 0.875 10 0 ACAERN CC(=O)C(C)(C)C(N)=S 104654702 573127759 /nfs/dbraw/zinc/12/77/59/573127759.db2.gz MXJFURONUCVOQE-UHFFFAOYSA-N 0 0 145.227 0.888 10 0 ACAERN CCn1ccnc(-n2cccn2)c1=O 82615546 573127782 /nfs/dbraw/zinc/12/77/82/573127782.db2.gz HMGWNKKNMBQPTF-UHFFFAOYSA-N 0 0 190.206 0.449 10 0 ACAERN CCOC(=O)c1nc(NC=O)cn1C 238281495 573127849 /nfs/dbraw/zinc/12/78/49/573127849.db2.gz ODSHQSUFKLRUNK-UHFFFAOYSA-N 0 0 197.194 0.165 10 0 ACAERN Cc1cnc(-n2cccn2)nc1 82615542 573127856 /nfs/dbraw/zinc/12/78/56/573127856.db2.gz VNNGJQIIOHBUOV-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN COC(=O)[C@@H](N)C[C@@H](F)C1CC1 257949310 573127858 /nfs/dbraw/zinc/12/78/58/573127858.db2.gz VZDCEKMCXJCPQC-RQJHMYQMSA-N 0 0 175.203 0.625 10 0 ACAERN CCCc1nn(C)c2[nH]nc(N)c12 82613495 573127888 /nfs/dbraw/zinc/12/78/88/573127888.db2.gz JNSMJMJWONIXCJ-UHFFFAOYSA-N 0 0 179.227 0.831 10 0 ACAERN Cc1cc(C)n(C[C@@H](C)C(N)=O)n1 82615119 573127923 /nfs/dbraw/zinc/12/79/23/573127923.db2.gz OFLCHNUNDFJATO-ZCFIWIBFSA-N 0 0 181.239 0.621 10 0 ACAERN Fc1cccnc1-n1cncn1 82615689 573127990 /nfs/dbraw/zinc/12/79/90/573127990.db2.gz YMURNOQBSDMHMT-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN C[C@H](CO)CN(C)c1cccnn1 308277250 573128036 /nfs/dbraw/zinc/12/80/36/573128036.db2.gz VOMJZRLWRKBFBH-QMMMGPOBSA-N 0 0 181.239 0.541 10 0 ACAERN CC(=O)NCCCc1nnc(C)[nH]1 308273310 573128053 /nfs/dbraw/zinc/12/80/53/573128053.db2.gz TWMHMPNZJMDBAU-UHFFFAOYSA-N 0 0 182.227 0.182 10 0 ACAERN [NH3+]Cc1ccc(C=O)o1 104652035 573128057 /nfs/dbraw/zinc/12/80/57/573128057.db2.gz NUINAHPIQAGHEB-UHFFFAOYSA-N 0 0 125.127 0.551 10 0 ACAERN CCc1ncc(C(N)=O)c(C)n1 238282527 573128092 /nfs/dbraw/zinc/12/80/92/573128092.db2.gz OBJDXBKWPPWZJZ-UHFFFAOYSA-N 0 0 165.196 0.446 10 0 ACAERN Cc1occ2c1C[NH2+]C[C@@H]2C(=O)[O-] 74302789 573128108 /nfs/dbraw/zinc/12/81/08/573128108.db2.gz HHDIDDNTNYUTFF-ZETCQYMHSA-N 0 0 181.191 0.859 10 0 ACAERN C[C@H](CN/C=C\C(=O)[O-])C[NH+](C)C 308272411 573128114 /nfs/dbraw/zinc/12/81/14/573128114.db2.gz STZCZVUPMUPKQM-PULIVWKDSA-N 0 0 186.255 0.372 10 0 ACAERN Cc1ccc(-n2ccnc2)nn1 82615591 573128154 /nfs/dbraw/zinc/12/81/54/573128154.db2.gz LAGWHCZUHDHHHW-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CCc1ncc(C)[nH]c1=O 238282858 573128212 /nfs/dbraw/zinc/12/82/12/573128212.db2.gz DYGWGHXKUQVABT-UHFFFAOYSA-N 0 0 138.170 0.641 10 0 ACAERN O=C1OC2(CCN1CCO)CC2 257950420 573128342 /nfs/dbraw/zinc/12/83/42/573128342.db2.gz WBMIPXFUMJHRMH-UHFFFAOYSA-N 0 0 171.196 0.354 10 0 ACAERN C[C@@H](CC(=O)N(C)C)N1CC(F)C1 308273376 573128643 /nfs/dbraw/zinc/12/86/43/573128643.db2.gz TZMQONLKCFGTAF-ZETCQYMHSA-N 0 0 188.246 0.507 10 0 ACAERN CCn1ncc([C@H](C)O)c1C 642847764 573129296 /nfs/dbraw/zinc/12/92/96/573129296.db2.gz CGZGAODXSUTVCQ-ZETCQYMHSA-N 0 0 153.205 0.766 10 0 ACAERN CC[C@H](C[C@@H](N)C(=O)[O-])[NH+](C)C 259337104 573128544 /nfs/dbraw/zinc/12/85/44/573128544.db2.gz FANYUYMSHMFKQG-RNFRBKRXSA-N 0 0 174.244 0.129 10 0 ACAERN CCC[C@H]1C[C@@H](CO)C(=O)O1 238281512 573128547 /nfs/dbraw/zinc/12/85/47/573128547.db2.gz HHQAULQCXVNYAK-BQBZGAKWSA-N 0 0 158.197 0.711 10 0 ACAERN CC[C@@H](O)/C=C(/C)NC(C)=O 238282461 573128555 /nfs/dbraw/zinc/12/85/55/573128555.db2.gz JPHQVWZEGPERSC-RPSMYOMKSA-N 0 0 157.213 0.797 10 0 ACAERN CC[C@@H](C)Cn1ccc(=O)[nH]c1=O 82614926 573128562 /nfs/dbraw/zinc/12/85/62/573128562.db2.gz AJDAKHHBEMRCEW-SSDOTTSWSA-N 0 0 182.223 0.583 10 0 ACAERN C[C@H](Cn1cccc1)C(N)=O 82615206 573128584 /nfs/dbraw/zinc/12/85/84/573128584.db2.gz BEMVXRLEFSCRPF-SSDOTTSWSA-N 0 0 152.197 0.610 10 0 ACAERN CCOc1ccc(CO)c(N)c1N 238282477 573128599 /nfs/dbraw/zinc/12/85/99/573128599.db2.gz DTMSXDDLYMPNLE-UHFFFAOYSA-N 0 0 182.223 0.742 10 0 ACAERN NCc1nnc2c(n1)CCCCC2 257950646 573128605 /nfs/dbraw/zinc/12/86/05/573128605.db2.gz WEZUXEIPDFALHL-UHFFFAOYSA-N 0 0 178.239 0.599 10 0 ACAERN Cc1nc(Cn2cncn2)no1 82615452 573128615 /nfs/dbraw/zinc/12/86/15/573128615.db2.gz QHJUJNSVYJXIQU-UHFFFAOYSA-N 0 0 165.156 0.018 10 0 ACAERN C[N@@H+]1CC[C@@H](Cc2ncc(C=O)o2)C1 257950025 573128625 /nfs/dbraw/zinc/12/86/25/573128625.db2.gz FTSYAQJXVGOHPX-QMMMGPOBSA-N 0 0 194.234 0.981 10 0 ACAERN O=C1NCCCC[C@H]1n1cncn1 82615409 573128627 /nfs/dbraw/zinc/12/86/27/573128627.db2.gz DFAUSZOOTPWSJE-SSDOTTSWSA-N 0 0 180.211 0.119 10 0 ACAERN COC(=O)[C@@H](N)C[C@H](F)C1CC1 257949305 573128651 /nfs/dbraw/zinc/12/86/51/573128651.db2.gz VZDCEKMCXJCPQC-BQBZGAKWSA-N 0 0 175.203 0.625 10 0 ACAERN Cc1nnc(Cn2cccc2)n1C 82615203 573128665 /nfs/dbraw/zinc/12/86/65/573128665.db2.gz RANZODMKHJTGCC-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN [NH3+]C[C@H](OC[C@H]1C[C@@H]2C[C@@H]2C1)C(=O)[O-] 715470373 573128682 /nfs/dbraw/zinc/12/86/82/573128682.db2.gz WUHHHFSYWWNULP-KZVJFYERSA-N 0 0 199.250 0.461 10 0 ACAERN CCc1noc([C@H](N)CCO)n1 40710601 573128716 /nfs/dbraw/zinc/12/87/16/573128716.db2.gz ZHEBTFVXKVFFSN-RXMQYKEDSA-N 0 0 171.200 0.014 10 0 ACAERN CCNC(=O)[C@H](C)n1ccnc1C 82615318 573128718 /nfs/dbraw/zinc/12/87/18/573128718.db2.gz OEASODUHZAMQQE-ZETCQYMHSA-N 0 0 181.239 0.889 10 0 ACAERN CO[C@]1(C(=O)OCCF)CCOC1 308277061 573128747 /nfs/dbraw/zinc/12/87/47/573128747.db2.gz WFISRNTZYODSHP-MRVPVSSYSA-N 0 0 192.186 0.305 10 0 ACAERN C/C=C/Cn1c(=O)ccn(CC)c1=O 82614951 573128796 /nfs/dbraw/zinc/12/87/96/573128796.db2.gz PPWACWQLNGWHAX-HWKANZROSA-N 0 0 194.234 0.606 10 0 ACAERN Cc1nccn1Cc1ncon1 82615276 573128803 /nfs/dbraw/zinc/12/88/03/573128803.db2.gz TWBUSAGGWZHWKX-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN O[C@H]1COC[C@H]1N1CCCSC1 687955097 573128819 /nfs/dbraw/zinc/12/88/19/573128819.db2.gz URXWHNOCNPYHMB-SFYZADRCSA-N 0 0 189.280 0.143 10 0 ACAERN C/C=C(\C(=O)OC)[C@@H](O)CC 225193926 573128839 /nfs/dbraw/zinc/12/88/39/573128839.db2.gz NZZMCPJWNISXFH-NGAMADIESA-N 0 0 158.197 0.877 10 0 ACAERN NNC[C@@H](O)C1CCCCCC1 257949302 573128843 /nfs/dbraw/zinc/12/88/43/573128843.db2.gz VYYCHILBQYSPFT-SECBINFHSA-N 0 0 172.272 0.781 10 0 ACAERN C[C@@H](CC(N)=O)C(C)(C)O 104654019 573128846 /nfs/dbraw/zinc/12/88/46/573128846.db2.gz KCSFNHHKMDZHOC-YFKPBYRVSA-N 0 0 145.202 0.269 10 0 ACAERN CC[C@@]1(C(=O)OC)COCCCN1 257949251 573128851 /nfs/dbraw/zinc/12/88/51/573128851.db2.gz VXWXTUYGJYNFMO-VIFPVBQESA-N 0 0 187.239 0.318 10 0 ACAERN COC(=O)C(Cl)=C(C)N 104653296 573128922 /nfs/dbraw/zinc/12/89/22/573128922.db2.gz LMFRXSNDOQJSIZ-ONEGZZNKSA-N 0 0 149.577 0.588 10 0 ACAERN c1cnc(Cn2cccn2)nc1 82615040 573129032 /nfs/dbraw/zinc/12/90/32/573129032.db2.gz ATXCCCFPIFIGEY-UHFFFAOYSA-N 0 0 160.180 0.721 10 0 ACAERN Cn1ccnc1Cn1cccn1 82615029 573129065 /nfs/dbraw/zinc/12/90/65/573129065.db2.gz WUQHQIFOUTWYBA-UHFFFAOYSA-N 0 0 162.196 0.665 10 0 ACAERN Cc1ncccc1N1C[C@@H](O)CC1=O 85728644 573129073 /nfs/dbraw/zinc/12/90/73/573129073.db2.gz MQUZDKVPVLHRGQ-QMMMGPOBSA-N 0 0 192.218 0.488 10 0 ACAERN O=C1NCCCC[C@H]1n1ccnc1 82615220 573129087 /nfs/dbraw/zinc/12/90/87/573129087.db2.gz WBXQGMAGOWUNCZ-MRVPVSSYSA-N 0 0 179.223 0.724 10 0 ACAERN CCn1cc(Cn2cncn2)cn1 82615419 573129117 /nfs/dbraw/zinc/12/91/17/573129117.db2.gz WXTQYDWVYAQRPI-UHFFFAOYSA-N 0 0 177.211 0.543 10 0 ACAERN c1cnc(-n2cncn2)cn1 82615675 573129129 /nfs/dbraw/zinc/12/91/29/573129129.db2.gz VVKJYZBEPBWVTC-UHFFFAOYSA-N 0 0 147.141 0.057 10 0 ACAERN O=c1ccn(CC2CCCC2)c(=O)[nH]1 82614928 573129185 /nfs/dbraw/zinc/12/91/85/573129185.db2.gz DADCIZIRENCZCB-UHFFFAOYSA-N 0 0 194.234 0.727 10 0 ACAERN CCC(F)(F)CO[C@H](C[NH3+])C(=O)[O-] 715476074 573129214 /nfs/dbraw/zinc/12/92/14/573129214.db2.gz IXAYHRFPNLPETK-RXMQYKEDSA-N 0 0 197.181 0.460 10 0 ACAERN CNC(=O)[C@@H](C)n1ccnc1C 82615292 573129284 /nfs/dbraw/zinc/12/92/84/573129284.db2.gz XADWVWARMROFNR-ZCFIWIBFSA-N 0 0 167.212 0.499 10 0 ACAERN CC[C@H](O)[C@@H]1CC=C[C@H](CC(=O)[O-])[NH2+]1 308277409 573129256 /nfs/dbraw/zinc/12/92/56/573129256.db2.gz QRMOQHVPUPMPRQ-VGMNWLOBSA-N 0 0 199.250 0.519 10 0 ACAERN CCOC(=O)N[C@@H]1CC[C@@H](O)C1 238281529 573129262 /nfs/dbraw/zinc/12/92/62/573129262.db2.gz NQRXYQZCWKHHCF-RNFRBKRXSA-N 0 0 173.212 0.646 10 0 ACAERN C/C=C\C(=O)N[C@@](C)(CO)COC 308272082 573129322 /nfs/dbraw/zinc/12/93/22/573129322.db2.gz SRTURRMQUNTRPA-WBSSQXGSSA-N 0 0 187.239 0.076 10 0 ACAERN c1ncn(Cc2cscn2)n1 82615481 573129328 /nfs/dbraw/zinc/12/93/28/573129328.db2.gz LFAARPKJXLGTDG-UHFFFAOYSA-N 0 0 166.209 0.783 10 0 ACAERN Cc1nccn1C[C@H](C)C(N)=O 82615320 573129737 /nfs/dbraw/zinc/12/97/37/573129737.db2.gz RBTOKEMXKBCFIB-LURJTMIESA-N 0 0 167.212 0.313 10 0 ACAERN CCc1cc(-n2cncn2)ncn1 82615684 573129357 /nfs/dbraw/zinc/12/93/57/573129357.db2.gz WWEVJHLLJKXGSN-UHFFFAOYSA-N 0 0 175.195 0.620 10 0 ACAERN c1cc(CCn2cncn2)ccn1 82615511 573129378 /nfs/dbraw/zinc/12/93/78/573129378.db2.gz DCTCJNVTABIAPB-UHFFFAOYSA-N 0 0 174.207 0.916 10 0 ACAERN CNC(=O)COC(=O)C1CC(C)C1 308272861 573129407 /nfs/dbraw/zinc/12/94/07/573129407.db2.gz TWQBEZDPLWRIQJ-UHFFFAOYSA-N 0 0 185.223 0.322 10 0 ACAERN CCNC(=O)C1=CN(C)[C@@H](O)CC1 238282812 573129411 /nfs/dbraw/zinc/12/94/11/573129411.db2.gz ZJPQUHXSYGWYML-QMMMGPOBSA-N 0 0 184.239 0.050 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)CC1COC1 308272944 573129443 /nfs/dbraw/zinc/12/94/43/573129443.db2.gz SZUNNAXQAQDGHC-VXNVDRBHSA-N 0 0 183.251 0.795 10 0 ACAERN [NH3+]C1C=CN2SN=CC2=C1 114850555 573129475 /nfs/dbraw/zinc/12/94/75/573129475.db2.gz AGJBPOHKZALLFJ-UHFFFAOYSA-N 0 0 153.210 0.666 10 0 ACAERN CC(C)(F)[C@](C)([NH3+])C(=O)[O-] 258532682 573129487 /nfs/dbraw/zinc/12/94/87/573129487.db2.gz NMRFNXGREYBOPW-ZCFIWIBFSA-N 0 0 149.165 0.537 10 0 ACAERN C[C@H](CN/C=C/C(=O)[O-])C[NH+](C)C 308272412 573129501 /nfs/dbraw/zinc/12/95/01/573129501.db2.gz STZCZVUPMUPKQM-WTSVBCDHSA-N 0 0 186.255 0.372 10 0 ACAERN Cc1nccc(-n2cccn2)n1 82615547 573129533 /nfs/dbraw/zinc/12/95/33/573129533.db2.gz HARVSECPZNQMQO-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CCc1c[nH]c([C@H]2COCCN2)n1 257949255 573129989 /nfs/dbraw/zinc/12/99/89/573129989.db2.gz VYBFUUYAVHBSTN-MRVPVSSYSA-N 0 0 181.239 0.633 10 0 ACAERN CS(=O)(=O)C(=O)c1ccoc1N 257949967 573129559 /nfs/dbraw/zinc/12/95/59/573129559.db2.gz SBAHECNBGXUEFL-UHFFFAOYSA-N 0 0 189.192 0.047 10 0 ACAERN CCOC(=O)N[C@H]1C=C[C@H](O)CC1 238281546 573129562 /nfs/dbraw/zinc/12/95/62/573129562.db2.gz WOQPURQIMFLWLJ-YUMQZZPRSA-N 0 0 185.223 0.812 10 0 ACAERN NNc1[nH+]c(C(=O)[O-])c2ccccn12 259338795 573129567 /nfs/dbraw/zinc/12/95/67/573129567.db2.gz HTKGQFVXMQBDQD-UHFFFAOYSA-N 0 0 192.178 0.318 10 0 ACAERN COC(C)(C)CN[C@H]1CCOC1=O 308273215 573129572 /nfs/dbraw/zinc/12/95/72/573129572.db2.gz UBNNCSJGPWYBOU-ZETCQYMHSA-N 0 0 187.239 0.317 10 0 ACAERN CC(C)=CCn1ccc(=O)[nH]c1=O 82614918 573129603 /nfs/dbraw/zinc/12/96/03/573129603.db2.gz JUTVUSYMJSMECR-UHFFFAOYSA-N 0 0 180.207 0.503 10 0 ACAERN CCOC(=O)N[C@@H]1CSCC1=O 238282004 573129646 /nfs/dbraw/zinc/12/96/46/573129646.db2.gz LDMDDKUXTUTHTN-RXMQYKEDSA-N 0 0 189.236 0.417 10 0 ACAERN COC[C@@H](O)C(=O)N(C)C1CCC1 308272830 573129649 /nfs/dbraw/zinc/12/96/49/573129649.db2.gz TVGNFGGRQVEQBC-MRVPVSSYSA-N 0 0 187.239 0.005 10 0 ACAERN Nc1nc(-c2nccs2)cc(=O)[nH]1 114864439 573129657 /nfs/dbraw/zinc/12/96/57/573129657.db2.gz FUZAUBHPYCFVPP-UHFFFAOYSA-N 0 0 194.219 0.888 10 0 ACAERN C=CC(=O)Nc1cc(C)[nH]n1 82617646 573129662 /nfs/dbraw/zinc/12/96/62/573129662.db2.gz OOCBCWUSBPYPHL-UHFFFAOYSA-N 0 0 151.169 0.843 10 0 ACAERN Cc1cc(C)n(-c2nnnn2C)n1 82615531 573129668 /nfs/dbraw/zinc/12/96/68/573129668.db2.gz WLVHTBRMCWXMQK-UHFFFAOYSA-N 0 0 178.199 0.013 10 0 ACAERN CC[C@](C)(F)C(=O)C(=O)OC 238282335 573129669 /nfs/dbraw/zinc/12/96/69/573129669.db2.gz TZEMYHMWKHOKMT-ZETCQYMHSA-N 0 0 162.160 0.867 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)Nc1n[nH]c(N)n1 235476756 573129699 /nfs/dbraw/zinc/12/96/99/573129699.db2.gz CCNYNFZEYAJPTM-YLWLKBPMSA-N 0 0 197.242 0.366 10 0 ACAERN Cc1cc(N)cc(C(=O)OCCO)c1 131961447 573129707 /nfs/dbraw/zinc/12/97/07/573129707.db2.gz BMHNEFCCPZCJLW-UHFFFAOYSA-N 0 0 195.218 0.726 10 0 ACAERN Cc1ccnn1CCC[C@H](O)CO 308272029 573129708 /nfs/dbraw/zinc/12/97/08/573129708.db2.gz SNMKKLZBVYJXCL-VIFPVBQESA-N 0 0 184.239 0.325 10 0 ACAERN CCOC(=O)N[C@H]1C=C(C)ON1 238282612 573129734 /nfs/dbraw/zinc/12/97/34/573129734.db2.gz JEVCMBBOWOPMEZ-ZCFIWIBFSA-N 0 0 172.184 0.497 10 0 ACAERN Cn1ccnc1Cn1cncn1 82615482 573129749 /nfs/dbraw/zinc/12/97/49/573129749.db2.gz IRQAYLJGLLNIQU-UHFFFAOYSA-N 0 0 163.184 0.060 10 0 ACAERN CCOC(=O)c1ncc(N)cc1F 238283130 573129761 /nfs/dbraw/zinc/12/97/61/573129761.db2.gz VRKUBTJIEHYEEG-UHFFFAOYSA-N 0 0 184.170 0.980 10 0 ACAERN COC1(CCO)CSC1 258532720 573129762 /nfs/dbraw/zinc/12/97/62/573129762.db2.gz NNQAJNATGHMSRW-UHFFFAOYSA-N 0 0 148.227 0.501 10 0 ACAERN CC[C@]1(C)C[C@@H](N)C(=O)O1 104658603 573129770 /nfs/dbraw/zinc/12/97/70/573129770.db2.gz FPTQYROUDSYTQB-IYSWYEEDSA-N 0 0 143.186 0.429 10 0 ACAERN c1cnc(Cn2cncn2)nc1 82615512 573129778 /nfs/dbraw/zinc/12/97/78/573129778.db2.gz NBZOTZRJCSUTSC-UHFFFAOYSA-N 0 0 161.168 0.116 10 0 ACAERN CCn1ccnc1Cn1cncn1 82615456 573129790 /nfs/dbraw/zinc/12/97/90/573129790.db2.gz DGKPEBTWAIWJNN-UHFFFAOYSA-N 0 0 177.211 0.543 10 0 ACAERN Cc1ncccc1N1CCNCC1=O 85728722 573129796 /nfs/dbraw/zinc/12/97/96/573129796.db2.gz NJPZLBQAIVCAPG-UHFFFAOYSA-N 0 0 191.234 0.326 10 0 ACAERN C[N@@H+]1CC[C@H](Cc2ncc(C=O)o2)C1 257950021 573129800 /nfs/dbraw/zinc/12/98/00/573129800.db2.gz FTSYAQJXVGOHPX-MRVPVSSYSA-N 0 0 194.234 0.981 10 0 ACAERN Cn1c(Cl)cnc1Cn1cncn1 82615417 573129816 /nfs/dbraw/zinc/12/98/16/573129816.db2.gz PYRXWNRPEFXMFY-UHFFFAOYSA-N 0 0 197.629 0.713 10 0 ACAERN Cc1nccn1[C@@H](C)C(=O)N(C)C 82615277 573129836 /nfs/dbraw/zinc/12/98/36/573129836.db2.gz BVFRWIDXMFWKMR-ZETCQYMHSA-N 0 0 181.239 0.841 10 0 ACAERN CCNC(=O)C12CCC(CC1)C(=O)N2 238282573 573131179 /nfs/dbraw/zinc/13/11/79/573131179.db2.gz JBYIZVCHHOVABU-UHFFFAOYSA-N 0 0 196.250 0.181 10 0 ACAERN CC[C@@H](O)[C@]1(C)OC(C)(C)OC1=O 238281955 573129848 /nfs/dbraw/zinc/12/98/48/573129848.db2.gz GPQLFYGWFJTOKQ-MUWHJKNJSA-N 0 0 188.223 0.826 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCC12CC2 104655028 573129868 /nfs/dbraw/zinc/12/98/68/573129868.db2.gz LACRZQMDZCUXPP-SSDOTTSWSA-N 0 0 141.170 0.343 10 0 ACAERN CC[C@@H](O)[C@](C)(Cl)C(=O)OC 238281582 573129886 /nfs/dbraw/zinc/12/98/86/573129886.db2.gz UMMJLNQXUCIPGO-VDTYLAMSSA-N 0 0 180.631 0.928 10 0 ACAERN CC1=CN=C(C)[C@H](N)N1C 104657094 573129929 /nfs/dbraw/zinc/12/99/29/573129929.db2.gz CCHZGZGYDZNFGK-SSDOTTSWSA-N 0 0 139.202 0.539 10 0 ACAERN NNC[C@H](O)C1CCCCCC1 257949303 573130003 /nfs/dbraw/zinc/13/00/03/573130003.db2.gz VYYCHILBQYSPFT-VIFPVBQESA-N 0 0 172.272 0.781 10 0 ACAERN COC(=O)C[C@@H](ON)C1CC1 258534056 573130010 /nfs/dbraw/zinc/13/00/10/573130010.db2.gz NUNYTKYTHYPHIR-ZCFIWIBFSA-N 0 0 159.185 0.218 10 0 ACAERN Cc1ncccc1N1C[C@H](O)CC1=O 85728640 573130022 /nfs/dbraw/zinc/13/00/22/573130022.db2.gz MQUZDKVPVLHRGQ-MRVPVSSYSA-N 0 0 192.218 0.488 10 0 ACAERN Cc1cc2ncc(CO)cn2n1 82610883 573130025 /nfs/dbraw/zinc/13/00/25/573130025.db2.gz DBWYCCLDKZLIHQ-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN CC[C@@H]1C[C@H](O)OC1=O 238283137 573130031 /nfs/dbraw/zinc/13/00/31/573130031.db2.gz VXEQSSUFHYCCIU-RFZPGFLSSA-N 0 0 130.143 0.278 10 0 ACAERN Cc1ncccc1N1C(=O)C=CC1=O 85728261 573131199 /nfs/dbraw/zinc/13/11/99/573131199.db2.gz SBADKOIJDSDRTN-UHFFFAOYSA-N 0 0 188.186 0.819 10 0 ACAERN CN(C)C(C)(C)C(=O)c1ccnn1C 85734511 573130076 /nfs/dbraw/zinc/13/00/76/573130076.db2.gz QBSOGPVJQMJFHU-UHFFFAOYSA-N 0 0 195.266 0.943 10 0 ACAERN CCNC(=O)C1=CN2CCC1CC2 238282853 573131200 /nfs/dbraw/zinc/13/12/00/573131200.db2.gz AVMBNAJONNTOCL-UHFFFAOYSA-N 0 0 180.251 0.732 10 0 ACAERN OCc1nnnn1-c1ccc(F)cc1 258480124 573130104 /nfs/dbraw/zinc/13/01/04/573130104.db2.gz BHZVWOFJAVCBOX-UHFFFAOYSA-N 0 0 194.169 0.294 10 0 ACAERN CNC(=O)[C@H](C)n1ccnc1C 82615291 573130152 /nfs/dbraw/zinc/13/01/52/573130152.db2.gz XADWVWARMROFNR-LURJTMIESA-N 0 0 167.212 0.499 10 0 ACAERN CCOCOCC[C@@H](C)O 238282580 573130173 /nfs/dbraw/zinc/13/01/73/573130173.db2.gz ULUNQQHIXJEYRF-SSDOTTSWSA-N 0 0 148.202 0.768 10 0 ACAERN CC(C)C1([C@@H]([NH3+])CC(=O)[O-])COC1 258533382 573130187 /nfs/dbraw/zinc/13/01/87/573130187.db2.gz IQFNYHCMMCEUAI-ZETCQYMHSA-N 0 0 187.239 0.461 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)Nc1nnc(N)o1 235476777 573130204 /nfs/dbraw/zinc/13/02/04/573130204.db2.gz QHAWQRQQERAYLA-YLWLKBPMSA-N 0 0 198.226 0.631 10 0 ACAERN Cc1cc(C)nc(-n2cncn2)n1 82615688 573130240 /nfs/dbraw/zinc/13/02/40/573130240.db2.gz QFAFBSIQZYFRJU-UHFFFAOYSA-N 0 0 175.195 0.674 10 0 ACAERN CC[C@H]([C@H]1CNC(=O)C1)n1cccn1 238281960 573130241 /nfs/dbraw/zinc/13/02/41/573130241.db2.gz SFZSOTSXXTVIES-RKDXNWHRSA-N 0 0 193.250 0.970 10 0 ACAERN CCOC(=O)N[C@@H]1CC[C@H](O)C1 238281679 573130248 /nfs/dbraw/zinc/13/02/48/573130248.db2.gz NQRXYQZCWKHHCF-RQJHMYQMSA-N 0 0 173.212 0.646 10 0 ACAERN O=C1CC[C@H]2C=C[C@@H]1O2 114858935 573130304 /nfs/dbraw/zinc/13/03/04/573130304.db2.gz BFQDYHKGEHODQT-FSPLSTOPSA-N 0 0 124.139 0.673 10 0 ACAERN CC[C@@]1(C)CC(=O)N(C[C@H](C)O)O1 257949208 573130307 /nfs/dbraw/zinc/13/03/07/573130307.db2.gz VWPJDTQUXQLJMH-CBAPKCEASA-N 0 0 187.239 0.700 10 0 ACAERN Oc1ccccc1C1CNNC1 258532597 573130308 /nfs/dbraw/zinc/13/03/08/573130308.db2.gz NKVFBZNSFSOCBQ-UHFFFAOYSA-N 0 0 164.208 0.584 10 0 ACAERN COCc1nn(C)c2[nH]nc(N)c12 82613500 573130310 /nfs/dbraw/zinc/13/03/10/573130310.db2.gz MYQZRIDOWXDFTJ-UHFFFAOYSA-N 0 0 181.199 0.025 10 0 ACAERN COC(=O)[C@H](F)CN1CC[C@H]2C[C@H]21 308272473 573130331 /nfs/dbraw/zinc/13/03/31/573130331.db2.gz SWNUHYANRIFVOD-XLPZGREQSA-N 0 0 187.214 0.592 10 0 ACAERN CC(C)Nc1nonc1N 104657942 573130354 /nfs/dbraw/zinc/13/03/54/573130354.db2.gz JELCGDRXFWFQHS-UHFFFAOYSA-N 0 0 142.162 0.472 10 0 ACAERN c1ccc(CCn2cncn2)nc1 82615438 573130365 /nfs/dbraw/zinc/13/03/65/573130365.db2.gz ZMUSYMHBIGKNMM-UHFFFAOYSA-N 0 0 174.207 0.916 10 0 ACAERN CC[C@@]1(C)CC(=O)N(C[C@@H](C)O)O1 257949205 573130375 /nfs/dbraw/zinc/13/03/75/573130375.db2.gz VWPJDTQUXQLJMH-APPZFPTMSA-N 0 0 187.239 0.700 10 0 ACAERN COC[C@H](O)C(=O)N(C)C1CCC1 308272832 573130397 /nfs/dbraw/zinc/13/03/97/573130397.db2.gz TVGNFGGRQVEQBC-QMMMGPOBSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@]([NH3+])(CC(F)F)C(=O)[O-] 258533938 573130403 /nfs/dbraw/zinc/13/04/03/573130403.db2.gz NQEZHIOQXIRKQU-YFKPBYRVSA-N 0 0 153.128 0.444 10 0 ACAERN C[C@@H](CN/C=C/C(=O)[O-])C[NH+](C)C 308272413 573130415 /nfs/dbraw/zinc/13/04/15/573130415.db2.gz STZCZVUPMUPKQM-ZJELKQJVSA-N 0 0 186.255 0.372 10 0 ACAERN CC(=O)c1cc(CCCO)on1 259339727 573130423 /nfs/dbraw/zinc/13/04/23/573130423.db2.gz SYIKXETULKTGSN-UHFFFAOYSA-N 0 0 169.180 0.802 10 0 ACAERN O[C@@H]1COC[C@H]1N1CCCSC1 687955080 573130424 /nfs/dbraw/zinc/13/04/24/573130424.db2.gz URXWHNOCNPYHMB-HTQZYQBOSA-N 0 0 189.280 0.143 10 0 ACAERN CCc1ncc(C(N)=O)cc1F 238282632 573130443 /nfs/dbraw/zinc/13/04/43/573130443.db2.gz NRKBZQMHFPWFCZ-UHFFFAOYSA-N 0 0 168.171 0.882 10 0 ACAERN C[C@@H](C[NH3+])CCCC(=O)[O-] 104658931 573130459 /nfs/dbraw/zinc/13/04/59/573130459.db2.gz KKYHAVZALLEIKG-ZCFIWIBFSA-N 0 0 145.202 0.836 10 0 ACAERN CN(N)C[C@@H](CO)C(C)(C)C 258533981 573130465 /nfs/dbraw/zinc/13/04/65/573130465.db2.gz NSGGYRBGIRHTBU-ZETCQYMHSA-N 0 0 160.261 0.447 10 0 ACAERN CCOc1c[nH]nc1N 104658636 573130467 /nfs/dbraw/zinc/13/04/67/573130467.db2.gz CMAMJVDEKIXGHC-UHFFFAOYSA-N 0 0 127.147 0.391 10 0 ACAERN CCc1nnc(CNCCCO)o1 308272739 573130480 /nfs/dbraw/zinc/13/04/80/573130480.db2.gz SXYVLHRETZBAOO-UHFFFAOYSA-N 0 0 185.227 0.104 10 0 ACAERN O[C@@H]1COC[C@@H]1N1CCCSC1 687955095 573130482 /nfs/dbraw/zinc/13/04/82/573130482.db2.gz URXWHNOCNPYHMB-JGVFFNPUSA-N 0 0 189.280 0.143 10 0 ACAERN COC(=O)[C@H](N)C[C@H](F)C1CC1 257949307 573130492 /nfs/dbraw/zinc/13/04/92/573130492.db2.gz VZDCEKMCXJCPQC-NKWVEPMBSA-N 0 0 175.203 0.625 10 0 ACAERN CCOc1ccc(C[NH3+])c(N)c1N 238281915 573130493 /nfs/dbraw/zinc/13/04/93/573130493.db2.gz LLRXTFZHURTBDM-UHFFFAOYSA-N 0 0 181.239 0.708 10 0 ACAERN NC(=O)[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 104658061 573130494 /nfs/dbraw/zinc/13/04/94/573130494.db2.gz ZZRRLZGIRYUZNV-BIVRFLNRSA-N 0 0 137.182 0.374 10 0 ACAERN O[C@H]1COC[C@@H]1N1CCCSC1 687955098 573130515 /nfs/dbraw/zinc/13/05/15/573130515.db2.gz URXWHNOCNPYHMB-YUMQZZPRSA-N 0 0 189.280 0.143 10 0 ACAERN Cc1cc(F)cc2[nH]c(=O)oc(=O)c12 85732446 573130535 /nfs/dbraw/zinc/13/05/35/573130535.db2.gz VTKHZSPYTAVHDI-UHFFFAOYSA-N 0 0 195.149 0.929 10 0 ACAERN CC[C@]1(C)C[C@H](N)C(=O)O1 104658598 573130539 /nfs/dbraw/zinc/13/05/39/573130539.db2.gz FPTQYROUDSYTQB-CAHLUQPWSA-N 0 0 143.186 0.429 10 0 ACAERN CC[C@H](CC(=O)OC)ON 258534044 573130573 /nfs/dbraw/zinc/13/05/73/573130573.db2.gz NUHKPUVTXQKRGT-RXMQYKEDSA-N 0 0 147.174 0.218 10 0 ACAERN N/C=C(/N)c1ccccc1 104657439 573130591 /nfs/dbraw/zinc/13/05/91/573130591.db2.gz SHYNPFJHOMPGIK-SOFGYWHQSA-N 0 0 134.182 0.902 10 0 ACAERN C[C@H](CC(=O)N(C)C)N1CC(F)C1 308273375 573130596 /nfs/dbraw/zinc/13/05/96/573130596.db2.gz TZMQONLKCFGTAF-SSDOTTSWSA-N 0 0 188.246 0.507 10 0 ACAERN Nc1nc(F)cnc1F 104658709 573130615 /nfs/dbraw/zinc/13/06/15/573130615.db2.gz PNHBOTHQIIEVLK-UHFFFAOYSA-N 0 0 131.085 0.337 10 0 ACAERN CC[C@@H]1C[C@H](C)[C@@H]([C@@H]([NH3+])C(=O)[O-])O1 238282339 573130645 /nfs/dbraw/zinc/13/06/45/573130645.db2.gz ONQZZSQUGPBBLU-OSMVPFSASA-N 0 0 187.239 0.602 10 0 ACAERN CC[C@@H](CC(=O)OC)ON 258534045 573130646 /nfs/dbraw/zinc/13/06/46/573130646.db2.gz NUHKPUVTXQKRGT-YFKPBYRVSA-N 0 0 147.174 0.218 10 0 ACAERN CCOC(=O)c1ncc(N)cc1N 238283150 573130669 /nfs/dbraw/zinc/13/06/69/573130669.db2.gz FVLWGZFBVHQAAC-UHFFFAOYSA-N 0 0 181.195 0.423 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1NC(=O)OCCO 717148063 573130680 /nfs/dbraw/zinc/13/06/80/573130680.db2.gz ZHJCBTMPPOGOGY-XAVMHZPKSA-N 0 0 199.250 0.749 10 0 ACAERN [NH3+]CCCC[C@H](F)C(=O)[O-] 104655584 573130689 /nfs/dbraw/zinc/13/06/89/573130689.db2.gz MBBLEICHHMEVDJ-YFKPBYRVSA-N 0 0 149.165 0.538 10 0 ACAERN CC[C@@H]1C[C@H]([NH3+])[P@@](=O)([O-])O1 238283018 573130695 /nfs/dbraw/zinc/13/06/95/573130695.db2.gz VUEYDGOTSJTXRC-RFZPGFLSSA-N 0 0 165.129 0.656 10 0 ACAERN CCNC(=O)C(F)(F)Cl 238282367 573130714 /nfs/dbraw/zinc/13/07/14/573130714.db2.gz FMLRJJOOHZZKBE-UHFFFAOYSA-N 0 0 157.547 0.954 10 0 ACAERN COC(=O)[C@H](F)CN1CC[C@@H]2C[C@@H]21 308272471 573130715 /nfs/dbraw/zinc/13/07/15/573130715.db2.gz SWNUHYANRIFVOD-PRJMDXOYSA-N 0 0 187.214 0.592 10 0 ACAERN CCO[C@H](C)CC(N)=O 104658186 573130724 /nfs/dbraw/zinc/13/07/24/573130724.db2.gz NEFGGCMCVYRVCN-RXMQYKEDSA-N 0 0 131.175 0.287 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)CC1COC1 308272943 573130747 /nfs/dbraw/zinc/13/07/47/573130747.db2.gz SZUNNAXQAQDGHC-IONNQARKSA-N 0 0 183.251 0.795 10 0 ACAERN CCOCOCCC(C)=O 238282492 573130762 /nfs/dbraw/zinc/13/07/62/573130762.db2.gz MGGGBXMHLCOWQU-UHFFFAOYSA-N 0 0 146.186 0.976 10 0 ACAERN CN(C)[C@H](NN)C1CCCC1 259339521 573130779 /nfs/dbraw/zinc/13/07/79/573130779.db2.gz ZBDYYUKSKPQGGD-QMMMGPOBSA-N 0 0 157.261 0.528 10 0 ACAERN CC(=O)[C@@H](C)CCC(N)=O 104657277 573130797 /nfs/dbraw/zinc/13/07/97/573130797.db2.gz NDVVKKQMIHKJJK-YFKPBYRVSA-N 0 0 143.186 0.477 10 0 ACAERN CN(C)C(C)(C)C(=O)c1cnn(C)c1 85734921 573130805 /nfs/dbraw/zinc/13/08/05/573130805.db2.gz PERQFNDJOFGVPO-UHFFFAOYSA-N 0 0 195.266 0.943 10 0 ACAERN CC[C@](C)(F)[C@@H](N)C(=O)OC 238282394 573130817 /nfs/dbraw/zinc/13/08/17/573130817.db2.gz CNQSTIWYHIXGGI-FSPLSTOPSA-N 0 0 163.192 0.625 10 0 ACAERN CC[C@@H](O)[C@](C)(O)C(C)(C)O 238281687 573130824 /nfs/dbraw/zinc/13/08/24/573130824.db2.gz NKEBKYQCNWUDBM-SVRRBLITSA-N 0 0 162.229 0.279 10 0 ACAERN COC(=O)C[C@H]1CO[C@H](C2CC2)O1 258535091 573130833 /nfs/dbraw/zinc/13/08/33/573130833.db2.gz HDWXHXSZEMIZSR-CBAPKCEASA-N 0 0 186.207 0.701 10 0 ACAERN CCOCOCC[C@H](C)O 238282600 573130840 /nfs/dbraw/zinc/13/08/40/573130840.db2.gz ULUNQQHIXJEYRF-ZETCQYMHSA-N 0 0 148.202 0.768 10 0 ACAERN Cc1ncccc1NC(=S)NN 85728270 573130851 /nfs/dbraw/zinc/13/08/51/573130851.db2.gz ITUVNJFJEWJQFZ-UHFFFAOYSA-N 0 0 182.252 0.550 10 0 ACAERN Nc1cc2cccc(N)c2oc1=O 114864191 573130853 /nfs/dbraw/zinc/13/08/53/573130853.db2.gz PSQYITCZCXJEEM-UHFFFAOYSA-N 0 0 176.175 0.957 10 0 ACAERN O=Cc1ccc2[nH]oc(=O)c2c1 258532684 573130864 /nfs/dbraw/zinc/13/08/64/573130864.db2.gz NMSBVAMUULRDFJ-UHFFFAOYSA-N 0 0 163.132 0.934 10 0 ACAERN CCOC(=O)c1ncc(N)nc1C 238283176 573130917 /nfs/dbraw/zinc/13/09/17/573130917.db2.gz BOSAJCIXTQLPAP-UHFFFAOYSA-N 0 0 181.195 0.544 10 0 ACAERN NC(=S)NCc1cscn1 82626490 573130929 /nfs/dbraw/zinc/13/09/29/573130929.db2.gz SPTPCIDXOVEXSK-UHFFFAOYSA-N 0 0 173.266 0.476 10 0 ACAERN CCOC(=O)N[C@H]1C=C[C@@H](O)CC1 238281690 573130978 /nfs/dbraw/zinc/13/09/78/573130978.db2.gz WOQPURQIMFLWLJ-JGVFFNPUSA-N 0 0 185.223 0.812 10 0 ACAERN CCOC(=O)[C@](F)(Cl)CO 238283189 573131011 /nfs/dbraw/zinc/13/10/11/573131011.db2.gz NWWZJVWWTAYQDI-YFKPBYRVSA-N 0 0 170.567 0.446 10 0 ACAERN CCc1c[nH]c(=O)c(N)c1 258532590 573131021 /nfs/dbraw/zinc/13/10/21/573131021.db2.gz NKQHLEFQQWDZEU-UHFFFAOYSA-N 0 0 138.170 0.932 10 0 ACAERN CC[C@@H](O)/C=C(/C)CO 238282379 573131060 /nfs/dbraw/zinc/13/10/60/573131060.db2.gz MOOPLMYWYUEBBW-FXXDRWHHSA-N 0 0 130.187 0.696 10 0 ACAERN CCCC(N)=CC(N)=O 104656248 573131190 /nfs/dbraw/zinc/13/11/90/573131190.db2.gz MYJKIGLHTGUIGK-PLNGDYQASA-N 0 0 128.175 0.114 10 0 ACAERN COC(=O)N[C@H]1CCC[C@H]1CCO 308272069 573131127 /nfs/dbraw/zinc/13/11/27/573131127.db2.gz SRCIGPHBHURVDU-YUMQZZPRSA-N 0 0 187.239 0.894 10 0 ACAERN CC[C@@]1(C)C[C@H](N)C(=O)O1 104658601 573131174 /nfs/dbraw/zinc/13/11/74/573131174.db2.gz FPTQYROUDSYTQB-FSPLSTOPSA-N 0 0 143.186 0.429 10 0 ACAERN CC[C@@H](C)n1cc(C(N)=O)c(N)n1 123694825 573131217 /nfs/dbraw/zinc/13/12/17/573131217.db2.gz XMILYSUIUYJFDZ-RXMQYKEDSA-N 0 0 182.227 0.535 10 0 ACAERN COc1cc(O)c(F)c(CON)c1 257951766 573131231 /nfs/dbraw/zinc/13/12/31/573131231.db2.gz BBHQZHJXOGPNGD-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN C[C@@H](Cc1cccnc1)C(N)=O 114872178 573131267 /nfs/dbraw/zinc/13/12/67/573131267.db2.gz RAZMBJQPBSXPRM-ZETCQYMHSA-N 0 0 164.208 0.746 10 0 ACAERN CN(N)C[C@H](CO)C(C)(C)C 258533980 573131280 /nfs/dbraw/zinc/13/12/80/573131280.db2.gz NSGGYRBGIRHTBU-SSDOTTSWSA-N 0 0 160.261 0.447 10 0 ACAERN CCS(=O)(=O)Cc1nc(C)c[nH]1 257952455 573131281 /nfs/dbraw/zinc/13/12/81/573131281.db2.gz XDGBGMMUOFHFQJ-UHFFFAOYSA-N 0 0 188.252 0.653 10 0 ACAERN COC(=O)C[C@@H]1CO[C@H](C2CC2)O1 258535090 573131334 /nfs/dbraw/zinc/13/13/34/573131334.db2.gz HDWXHXSZEMIZSR-APPZFPTMSA-N 0 0 186.207 0.701 10 0 ACAERN CC[C@@H]1C[C@H](CO)C(=O)O1 238282782 573131336 /nfs/dbraw/zinc/13/13/36/573131336.db2.gz VRPIVNBQXPMXAP-PHDIDXHHSA-N 0 0 144.170 0.320 10 0 ACAERN CC1(CNC(=S)NN)CCCC1 82625624 573131339 /nfs/dbraw/zinc/13/13/39/573131339.db2.gz RALQMKJIWJRHTA-UHFFFAOYSA-N 0 0 187.312 0.905 10 0 ACAERN CCCC(=O)OCN 104656795 573131348 /nfs/dbraw/zinc/13/13/48/573131348.db2.gz FEPUXABXTKOQAJ-UHFFFAOYSA-N 0 0 117.148 0.246 10 0 ACAERN COCCCSCC(N)=O 82630061 573131352 /nfs/dbraw/zinc/13/13/52/573131352.db2.gz COUWXECBHXZUQV-UHFFFAOYSA-N 0 0 163.242 0.241 10 0 ACAERN NC1=CC=C1[N+](=O)[O-] 104655811 573131356 /nfs/dbraw/zinc/13/13/56/573131356.db2.gz KSNMMUBUZPIIED-UHFFFAOYSA-N 0 0 112.088 0.003 10 0 ACAERN C[C@@H](C1CC1)n1cc(C(N)=O)c(N)n1 123696123 573131397 /nfs/dbraw/zinc/13/13/97/573131397.db2.gz NLJWXYPJHVMVNS-YFKPBYRVSA-N 0 0 194.238 0.535 10 0 ACAERN CCOC(=O)N[C@@H]1COCCN1C 238281814 573131417 /nfs/dbraw/zinc/13/14/17/573131417.db2.gz PMZRORRPVLJIMK-ZETCQYMHSA-N 0 0 188.227 0.021 10 0 ACAERN C=C/C=C/COC(N)=O 104656731 573131467 /nfs/dbraw/zinc/13/14/67/573131467.db2.gz SEWZFZSHEKFAJG-ONEGZZNKSA-N 0 0 127.143 0.824 10 0 ACAERN C=Cc1cnc(N)cn1 104658506 573131475 /nfs/dbraw/zinc/13/14/75/573131475.db2.gz NBIFUTPRGMFQQO-UHFFFAOYSA-N 0 0 121.143 0.702 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(N)=O 104657754 573131505 /nfs/dbraw/zinc/13/15/05/573131505.db2.gz ABIKMUWEFUMATG-NTSWFWBYSA-N 0 0 127.187 0.764 10 0 ACAERN C[C@@](CO)(CON)C1CCC1 258534001 573131546 /nfs/dbraw/zinc/13/15/46/573131546.db2.gz NSTKXIZSSNGKKL-MRVPVSSYSA-N 0 0 159.229 0.675 10 0 ACAERN CCC[C@@H]1[C@H](O)CCC(=O)N1C 238283190 573131553 /nfs/dbraw/zinc/13/15/53/573131553.db2.gz QAICNEHNKMYNID-HTQZYQBOSA-N 0 0 171.240 0.768 10 0 ACAERN NC(=O)OCC1CCC1 104657740 573131573 /nfs/dbraw/zinc/13/15/73/573131573.db2.gz SJEDODNXENQEQD-UHFFFAOYSA-N 0 0 129.159 0.882 10 0 ACAERN C[C@@H](O)CC(=O)c1nccn1C 141940876 573131597 /nfs/dbraw/zinc/13/15/97/573131597.db2.gz XGBSKHPFFAREEK-ZCFIWIBFSA-N 0 0 168.196 0.374 10 0 ACAERN CC[C@@H]1C[C@H](C(C)=O)OC1=O 238281594 573131625 /nfs/dbraw/zinc/13/16/25/573131625.db2.gz RMYCIHGGUMRFRL-RNFRBKRXSA-N 0 0 156.181 0.917 10 0 ACAERN C[C@H](O)[C@H](O)COCc1ccccc1 141950429 573131645 /nfs/dbraw/zinc/13/16/45/573131645.db2.gz ANKPCTWGDMEUSH-GXSJLCMTSA-N 0 0 196.246 0.945 10 0 ACAERN C[C@@]([NH3+])(CC(F)F)C(=O)[O-] 258533937 573131653 /nfs/dbraw/zinc/13/16/53/573131653.db2.gz NQEZHIOQXIRKQU-RXMQYKEDSA-N 0 0 153.128 0.444 10 0 ACAERN Cn1oc(=O)c2cccc(C=O)c21 257951894 573131656 /nfs/dbraw/zinc/13/16/56/573131656.db2.gz WIUOYGBWCVGXOI-UHFFFAOYSA-N 0 0 177.159 0.944 10 0 ACAERN CC(C)CN(C#N)C(N)=O 104657445 573131686 /nfs/dbraw/zinc/13/16/86/573131686.db2.gz VTDAMAWJBLWSBJ-UHFFFAOYSA-N 0 0 141.174 0.504 10 0 ACAERN Nc1c(O)ccccc1=O 104658353 573131735 /nfs/dbraw/zinc/13/17/35/573131735.db2.gz DPQHTCSHCWEQPD-UHFFFAOYSA-N 0 0 137.138 0.335 10 0 ACAERN CO/C=C(\Cl)C(N)=O 104655433 573131743 /nfs/dbraw/zinc/13/17/43/573131743.db2.gz OSQBDEPCHULAOP-IHWYPQMZSA-N 0 0 135.550 0.198 10 0 ACAERN Cc1nc(N)c(C)nc1N 104657065 573131793 /nfs/dbraw/zinc/13/17/93/573131793.db2.gz BDOOUSSVZRLJHP-UHFFFAOYSA-N 0 0 138.174 0.258 10 0 ACAERN O=C1CCN(Cc2cscn2)C1 82626338 573131802 /nfs/dbraw/zinc/13/18/02/573131802.db2.gz HGFIKVALFSCVAU-UHFFFAOYSA-N 0 0 182.248 0.918 10 0 ACAERN CN1C(=O)Oc2ccc(O)cc2[C@@H]1O 238299099 573133275 /nfs/dbraw/zinc/13/32/75/573133275.db2.gz IFOKIRNSTHNXOB-QMMMGPOBSA-N 0 0 195.174 0.827 10 0 ACAERN CCO[C@@H](C)CC(N)=O 104658181 573131846 /nfs/dbraw/zinc/13/18/46/573131846.db2.gz NEFGGCMCVYRVCN-YFKPBYRVSA-N 0 0 131.175 0.287 10 0 ACAERN CC[C@@]1(C)C[C@@H](N)C(=O)O1 104658605 573131854 /nfs/dbraw/zinc/13/18/54/573131854.db2.gz FPTQYROUDSYTQB-VDTYLAMSSA-N 0 0 143.186 0.429 10 0 ACAERN Cc1ncccc1N1CCC(=O)C1=O 85728001 573131872 /nfs/dbraw/zinc/13/18/72/573131872.db2.gz CJARTLOSBWWNCD-UHFFFAOYSA-N 0 0 190.202 0.696 10 0 ACAERN CCOC(=O)[C@@](C)(N)F 104656202 573131874 /nfs/dbraw/zinc/13/18/74/573131874.db2.gz RPBVZTBVNMXYRD-RXMQYKEDSA-N 0 0 135.138 0.194 10 0 ACAERN CN(C)C(C)(C)C(=O)c1cnccn1 85734402 573131887 /nfs/dbraw/zinc/13/18/87/573131887.db2.gz UQWMSDFWEWDFEA-UHFFFAOYSA-N 0 0 193.250 1.000 10 0 ACAERN COC[C@H](C)OC(N)=O 104658313 573131911 /nfs/dbraw/zinc/13/19/11/573131911.db2.gz FWGCLRICAFHAKB-BYPYZUCNSA-N 0 0 133.147 0.117 10 0 ACAERN CC(C)C1([C@H]([NH3+])CC(=O)[O-])COC1 258533379 573132232 /nfs/dbraw/zinc/13/22/32/573132232.db2.gz IQFNYHCMMCEUAI-SSDOTTSWSA-N 0 0 187.239 0.461 10 0 ACAERN Nc1ccc2cnncc2n1 104657050 573131964 /nfs/dbraw/zinc/13/19/64/573131964.db2.gz SEDQZYNTXBMTIE-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCC12CC2 104655025 573131975 /nfs/dbraw/zinc/13/19/75/573131975.db2.gz LACRZQMDZCUXPP-ZETCQYMHSA-N 0 0 141.170 0.343 10 0 ACAERN Nc1cccc(O)c1CO 104658497 573131988 /nfs/dbraw/zinc/13/19/88/573131988.db2.gz RGIYJHGEVMFABF-UHFFFAOYSA-N 0 0 139.154 0.467 10 0 ACAERN CC(=O)c1ncsc1N 104658749 573132234 /nfs/dbraw/zinc/13/22/34/573132234.db2.gz BOZHYQJPQRFMBQ-UHFFFAOYSA-N 0 0 142.183 0.928 10 0 ACAERN NOCCc1ccc(O)cc1F 257952159 573132237 /nfs/dbraw/zinc/13/22/37/573132237.db2.gz FWBCMFHEKANZEU-UHFFFAOYSA-N 0 0 171.171 0.964 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@H]1NC(=O)OCCO 717148059 573131997 /nfs/dbraw/zinc/13/19/97/573131997.db2.gz ZHJCBTMPPOGOGY-BZNPZCIMSA-N 0 0 199.250 0.749 10 0 ACAERN NC1=CC([N+](=O)[O-])=C1 104655783 573132097 /nfs/dbraw/zinc/13/20/97/573132097.db2.gz LNFJWNKTCFUMCA-UHFFFAOYSA-N 0 0 112.088 0.003 10 0 ACAERN COCCc1nnc2ccc(O)cn12 257953171 573132122 /nfs/dbraw/zinc/13/21/22/573132122.db2.gz LGGBJYLNPNGMRW-UHFFFAOYSA-N 0 0 193.206 0.624 10 0 ACAERN NC(=O)C1(Cl)CC1 104655978 573132148 /nfs/dbraw/zinc/13/21/48/573132148.db2.gz MPLGPKQCMGHDRP-UHFFFAOYSA-N 0 0 119.551 0.243 10 0 ACAERN CCC(F)(F)CO[C@@H](C[NH3+])C(=O)[O-] 715476076 573132155 /nfs/dbraw/zinc/13/21/55/573132155.db2.gz IXAYHRFPNLPETK-YFKPBYRVSA-N 0 0 197.181 0.460 10 0 ACAERN O=C1C=CC(=O)N1Cc1cscn1 82626395 573132157 /nfs/dbraw/zinc/13/21/57/573132157.db2.gz GGSXOLRQIMTOME-UHFFFAOYSA-N 0 0 194.215 0.568 10 0 ACAERN COC(=O)[C@@H](CCO)N1CCCC1 257951953 573132158 /nfs/dbraw/zinc/13/21/58/573132158.db2.gz WJUPIPWGWJGNAH-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN COC(=O)C[C@@H]1CO[C@@H](C2CC2)O1 258535093 573132184 /nfs/dbraw/zinc/13/21/84/573132184.db2.gz HDWXHXSZEMIZSR-VXNVDRBHSA-N 0 0 186.207 0.701 10 0 ACAERN CC(=O)CC(C)(C)C(N)=O 104658554 573132281 /nfs/dbraw/zinc/13/22/81/573132281.db2.gz BXFUHGABNFLKSP-UHFFFAOYSA-N 0 0 143.186 0.477 10 0 ACAERN NC(=S)CCc1ncc[nH]1 141901401 573132285 /nfs/dbraw/zinc/13/22/85/573132285.db2.gz OUTQAYUYXAOWDJ-UHFFFAOYSA-N 0 0 155.226 0.628 10 0 ACAERN Cn1nnc(C2CCC2)c1N 258533962 573132320 /nfs/dbraw/zinc/13/23/20/573132320.db2.gz NRJYHBQOGXNGAC-UHFFFAOYSA-N 0 0 152.201 0.665 10 0 ACAERN CC(C)(C)OC(=O)[C@H]1CCCC(=O)N1 114857296 573132336 /nfs/dbraw/zinc/13/23/36/573132336.db2.gz VBGWLMQABAJEAR-SSDOTTSWSA-N 0 0 199.250 0.997 10 0 ACAERN CN1C(=O)[C@@H]2CCCC[C@H]2[C@@H]1O 238299016 573132340 /nfs/dbraw/zinc/13/23/40/573132340.db2.gz GOLYNTCCKWNZGC-PRJMDXOYSA-N 0 0 169.224 0.583 10 0 ACAERN CCNC(=O)c1cc[nH]c1N 257952440 573132352 /nfs/dbraw/zinc/13/23/52/573132352.db2.gz SKCIXQSPVCTUNT-UHFFFAOYSA-N 0 0 153.185 0.347 10 0 ACAERN CC(=O)[C@H](C)OC(=O)CCCCO 308278659 573132357 /nfs/dbraw/zinc/13/23/57/573132357.db2.gz WDEILIWLDSGOGL-QMMMGPOBSA-N 0 0 188.223 0.670 10 0 ACAERN COCCCCOC(=O)C1COC1 308279284 573132369 /nfs/dbraw/zinc/13/23/69/573132369.db2.gz WYXUDIULEMHCMC-UHFFFAOYSA-N 0 0 188.223 0.603 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1NC(=O)OCCO 717148065 573132402 /nfs/dbraw/zinc/13/24/02/573132402.db2.gz ZHJCBTMPPOGOGY-XGEHTFHBSA-N 0 0 199.250 0.749 10 0 ACAERN C[C@H](C[NH3+])CCCC(=O)[O-] 104658927 573132406 /nfs/dbraw/zinc/13/24/06/573132406.db2.gz KKYHAVZALLEIKG-LURJTMIESA-N 0 0 145.202 0.836 10 0 ACAERN C[C@]1(CCCO)OC[C@@H](CCO)O1 258535584 573133788 /nfs/dbraw/zinc/13/37/88/573133788.db2.gz HGCFFXSTUQQFIO-BDAKNGLRSA-N 0 0 190.239 0.273 10 0 ACAERN CC[C@@H]1[C@H]2CON1CCC2=O 238299159 573132479 /nfs/dbraw/zinc/13/24/79/573132479.db2.gz MEGUDKKGUKVDJE-RNFRBKRXSA-N 0 0 155.197 0.601 10 0 ACAERN NC(=S)NCCc1cscn1 82626491 573132507 /nfs/dbraw/zinc/13/25/07/573132507.db2.gz NAUIHGUGEQENIT-UHFFFAOYSA-N 0 0 187.293 0.519 10 0 ACAERN CCN1CCC[C@@H]1c1noc(N)n1 257953325 573132538 /nfs/dbraw/zinc/13/25/38/573132538.db2.gz IUARAAUJVYFDJI-ZCFIWIBFSA-N 0 0 182.227 0.809 10 0 ACAERN [NH3+]C[C@@H](OC[C@H]1C[C@@H]2C[C@@H]2C1)C(=O)[O-] 715470367 573132552 /nfs/dbraw/zinc/13/25/52/573132552.db2.gz WUHHHFSYWWNULP-BZNPZCIMSA-N 0 0 199.250 0.461 10 0 ACAERN C[C@@H](O)c1cnc(N2CCC2)s1 642849265 573132564 /nfs/dbraw/zinc/13/25/64/573132564.db2.gz ZRMWGTFGQDQRBZ-ZCFIWIBFSA-N 0 0 183.256 0.820 10 0 ACAERN COC[C@@H](C)OC(N)=O 104658315 573132569 /nfs/dbraw/zinc/13/25/69/573132569.db2.gz FWGCLRICAFHAKB-SCSAIBSYSA-N 0 0 133.147 0.117 10 0 ACAERN CNOCCc1ccccn1 218802876 573134007 /nfs/dbraw/zinc/13/40/07/573134007.db2.gz NZTCOZXXZGCUSQ-UHFFFAOYSA-N 0 0 152.197 0.775 10 0 ACAERN OCCCC[C@@H](CO)CCO 141899138 573132570 /nfs/dbraw/zinc/13/25/70/573132570.db2.gz USCRXJVLPOVNLJ-MRVPVSSYSA-N 0 0 162.229 0.140 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)C[C@@H]1C[C@@H]1C 308277708 573132588 /nfs/dbraw/zinc/13/25/88/573132588.db2.gz VTRAELWSQRXRQZ-JBDRJPRFSA-N 0 0 185.267 0.918 10 0 ACAERN CC(C)CC1(C(N)=O)COC1 258480242 573132593 /nfs/dbraw/zinc/13/25/93/573132593.db2.gz BMHYCLCYRSNQEK-UHFFFAOYSA-N 0 0 157.213 0.534 10 0 ACAERN CC[C@@H]1C[C@H]2CN[C@@H]1C(=O)C2 238283560 573132634 /nfs/dbraw/zinc/13/26/34/573132634.db2.gz UYEIOJFQOUOCRD-BHNWBGBOSA-N 0 0 153.225 0.964 10 0 ACAERN C[C@](CO)(CON)C1CCC1 258534003 573132651 /nfs/dbraw/zinc/13/26/51/573132651.db2.gz NSTKXIZSSNGKKL-QMMMGPOBSA-N 0 0 159.229 0.675 10 0 ACAERN CC1=CN=C(C)[C@@H](N)N1C 104657098 573132656 /nfs/dbraw/zinc/13/26/56/573132656.db2.gz CCHZGZGYDZNFGK-ZETCQYMHSA-N 0 0 139.202 0.539 10 0 ACAERN CCc1c(N)n(C)oc1=O 104657121 573132683 /nfs/dbraw/zinc/13/26/83/573132683.db2.gz XWLPBSAUDTYFIG-UHFFFAOYSA-N 0 0 142.158 0.123 10 0 ACAERN 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0.682 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H]1C[C@@H](C)O 238283759 573134181 /nfs/dbraw/zinc/13/41/81/573134181.db2.gz TUVFIOASHYPTMZ-DSYKOEDSSA-N 0 0 157.213 0.282 10 0 ACAERN CC[C@@H]1C[C@H]1OCCO 238283320 573134165 /nfs/dbraw/zinc/13/41/65/573134165.db2.gz FBUHBMVYAYFVNG-RNFRBKRXSA-N 0 0 130.187 0.794 10 0 ACAERN C[C@H](O)CCC[C@H]1COCC[C@H]1O 308278780 573134171 /nfs/dbraw/zinc/13/41/71/573134171.db2.gz WWYJSMHGCSNLQT-LPEHRKFASA-N 0 0 188.267 0.935 10 0 ACAERN CNc1ncc(N)o1 257952682 573134195 /nfs/dbraw/zinc/13/41/95/573134195.db2.gz XGBUACQGZFIAFA-UHFFFAOYSA-N 0 0 113.120 0.299 10 0 ACAERN COC(=O)C[C@@H](C)OC(=O)C(F)F 308277829 573134241 /nfs/dbraw/zinc/13/42/41/573134241.db2.gz WMPXCPIECNSSBB-SCSAIBSYSA-N 0 0 196.149 0.746 10 0 ACAERN C[C@H](OC(=O)/C=C/C1CC1)C(N)=O 308279646 573134255 /nfs/dbraw/zinc/13/42/55/573134255.db2.gz WNWQWIKBYYOFJD-OVCGOVNKSA-N 0 0 183.207 0.370 10 0 ACAERN OCCc1nncc(C2CCC2)n1 257951991 573134271 /nfs/dbraw/zinc/13/42/71/573134271.db2.gz WKMRDPUCCVAWCM-UHFFFAOYSA-N 0 0 179.223 0.674 10 0 ACAERN CN1C(=O)C2(CCCCC2)N(C)[C@@H]1O 238298969 573134306 /nfs/dbraw/zinc/13/43/06/573134306.db2.gz CODUOBSJYOWFBP-SECBINFHSA-N 0 0 198.266 0.369 10 0 ACAERN CCSC[C@@H](CO)OC 238284264 573134537 /nfs/dbraw/zinc/13/45/37/573134537.db2.gz WAHIDGSSNLZJFS-ZCFIWIBFSA-N 0 0 150.243 0.747 10 0 ACAERN CC(C)(C)n1cc(N)c(=O)[nH]c1=O 257953054 573134330 /nfs/dbraw/zinc/13/43/30/573134330.db2.gz RXQBORMUQBAGMB-UHFFFAOYSA-N 0 0 183.211 0.286 10 0 ACAERN Cc1ccc2c(n1)N(C)CCNC2=O 238298916 573134350 /nfs/dbraw/zinc/13/43/50/573134350.db2.gz QUTNPGUCYIXYNI-UHFFFAOYSA-N 0 0 191.234 0.570 10 0 ACAERN CCSC(=O)c1cc(N)n[nH]1 257952453 573134353 /nfs/dbraw/zinc/13/43/53/573134353.db2.gz SKFRURSGONACOK-UHFFFAOYSA-N 0 0 171.225 0.885 10 0 ACAERN CC(C)C1(C)CNC(=O)NC1 258535752 573134358 /nfs/dbraw/zinc/13/43/58/573134358.db2.gz NUPUDZDBHHUOLN-UHFFFAOYSA-N 0 0 156.229 0.962 10 0 ACAERN CCOC(=O)[C@@H](O)[C@@H](C)OCC 238284646 573134359 /nfs/dbraw/zinc/13/43/59/573134359.db2.gz XPZSENLYHCMEMO-RQJHMYQMSA-N 0 0 176.212 0.335 10 0 ACAERN C[C@@H](OC(=O)/C=C/C1CC1)C(N)=O 308279645 573134378 /nfs/dbraw/zinc/13/43/78/573134378.db2.gz WNWQWIKBYYOFJD-BMMSZFGTSA-N 0 0 183.207 0.370 10 0 ACAERN CCOC(=O)CCn1cncn1 8731343 573134391 /nfs/dbraw/zinc/13/43/91/573134391.db2.gz JINOKJMYSFQPKD-UHFFFAOYSA-N 0 0 169.184 0.231 10 0 ACAERN CC[C@@](C)(O)/C=C/CO 238299227 573134408 /nfs/dbraw/zinc/13/44/08/573134408.db2.gz UFEOYRQDRAKDKR-SMMXGFFBSA-N 0 0 130.187 0.696 10 0 ACAERN C[C@@]1(CCCO)OC[C@H](CCO)O1 258535592 573134421 /nfs/dbraw/zinc/13/44/21/573134421.db2.gz HGCFFXSTUQQFIO-DTWKUNHWSA-N 0 0 190.239 0.273 10 0 ACAERN COC(=O)[C@@H]1N[C@H](C)C[C@@H]2C[C@@H]21 258536027 573134426 /nfs/dbraw/zinc/13/44/26/573134426.db2.gz NYTYXPQNRYKJHU-OOJXKGFFSA-N 0 0 169.224 0.546 10 0 ACAERN Clc1cc2c(nn1)OCCN2 257952147 573134468 /nfs/dbraw/zinc/13/44/68/573134468.db2.gz FVLBMIQFMPJYIG-UHFFFAOYSA-N 0 0 171.587 0.934 10 0 ACAERN CCC1([C@@H]([NH2+]C)C(=O)[O-])COC1 258535659 573134477 /nfs/dbraw/zinc/13/44/77/573134477.db2.gz IVTCGCWHKOWWBX-LURJTMIESA-N 0 0 173.212 0.086 10 0 ACAERN CCO[C@H]1NC(=S)NC[C@H]1C 238298934 573134482 /nfs/dbraw/zinc/13/44/82/573134482.db2.gz PPSJFRWJOSWLFH-PHDIDXHHSA-N 0 0 174.269 0.463 10 0 ACAERN C[C@H](OC(=O)/C=C\C1CC1)C(N)=O 308279648 573134561 /nfs/dbraw/zinc/13/45/61/573134561.db2.gz WNWQWIKBYYOFJD-XSIKTDMUSA-N 0 0 183.207 0.370 10 0 ACAERN COC(=O)[C@@H]1N[C@H](C)C[C@H]2C[C@H]21 258536030 573134552 /nfs/dbraw/zinc/13/45/52/573134552.db2.gz NYTYXPQNRYKJHU-ULAWRXDQSA-N 0 0 169.224 0.546 10 0 ACAERN OC1([C@H]2CCOC2)CCC1 85754279 573134574 /nfs/dbraw/zinc/13/45/74/573134574.db2.gz KOGHKTDFSXKQFQ-ZETCQYMHSA-N 0 0 142.198 0.938 10 0 ACAERN C[C@H](CO)CNC(=O)NCCCF 308278038 573134588 /nfs/dbraw/zinc/13/45/88/573134588.db2.gz VYDUINSPXLMRFT-ZETCQYMHSA-N 0 0 192.234 0.274 10 0 ACAERN Cc1c[nH]nc1Cn1ccccc1=O 715490678 573134602 /nfs/dbraw/zinc/13/46/02/573134602.db2.gz ACBBREMHAONGNB-UHFFFAOYSA-N 0 0 189.218 0.928 10 0 ACAERN C/C=C\C(=O)NC[C@H](C)CO 213010688 573134612 /nfs/dbraw/zinc/13/46/12/573134612.db2.gz YNNDQMMEPVCREJ-AVALRIAPSA-N 0 0 157.213 0.307 10 0 ACAERN O=C1CC2(CCC2)NN1CCCO 257951805 573134617 /nfs/dbraw/zinc/13/46/17/573134617.db2.gz WGYDVHBSIISVRM-UHFFFAOYSA-N 0 0 184.239 0.028 10 0 ACAERN CCN1CCC[C@H]1c1noc(N)n1 257953323 573134637 /nfs/dbraw/zinc/13/46/37/573134637.db2.gz IUARAAUJVYFDJI-LURJTMIESA-N 0 0 182.227 0.809 10 0 ACAERN CC[C@@H]1C(Cl)=NO[C@@H]1CO 238283709 573134657 /nfs/dbraw/zinc/13/46/57/573134657.db2.gz FMZXYXKEYYBMRX-CRCLSJGQSA-N 0 0 163.604 0.956 10 0 ACAERN CCNC(=O)Nc1cc(C)[nH]n1 82617674 573134681 /nfs/dbraw/zinc/13/46/81/573134681.db2.gz JEDIVFSSZZSIIB-UHFFFAOYSA-N 0 0 168.200 0.860 10 0 ACAERN COc1nc(C=O)nc2c1CCC2 257951844 573134693 /nfs/dbraw/zinc/13/46/93/573134693.db2.gz WHQDPGRCNWGSAE-UHFFFAOYSA-N 0 0 178.191 0.786 10 0 ACAERN O=Cc1cnncc1C=O 114845846 573134694 /nfs/dbraw/zinc/13/46/94/573134694.db2.gz WVXFIUXVWXRBDS-UHFFFAOYSA-N 0 0 136.110 0.102 10 0 ACAERN CO[C@@]1(CC(=O)[O-])CCC[NH2+]CC1 257951832 573134751 /nfs/dbraw/zinc/13/47/51/573134751.db2.gz WHNKBQJWLQLUTF-VIFPVBQESA-N 0 0 187.239 0.620 10 0 ACAERN O=S(=O)(CO)c1cccs1 259339262 573134827 /nfs/dbraw/zinc/13/48/27/573134827.db2.gz XPNNWDSBVMYVHB-UHFFFAOYSA-N 0 0 178.234 0.472 10 0 ACAERN C[C@@H](CCCO)NCC(F)(F)CO 308280247 573135251 /nfs/dbraw/zinc/13/52/51/573135251.db2.gz WRSUHFDQBFRXIW-ZETCQYMHSA-N 0 0 197.225 0.365 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H]1[C@@H](C)CO 238284529 573135252 /nfs/dbraw/zinc/13/52/52/573135252.db2.gz WYIXGAGXBZAZIL-LYFYHCNISA-N 0 0 157.213 0.139 10 0 ACAERN CC(=O)NOCCc1cccnc1 308277790 573135264 /nfs/dbraw/zinc/13/52/64/573135264.db2.gz VUZGZFUDTDCRCW-UHFFFAOYSA-N 0 0 180.207 0.692 10 0 ACAERN CN[C@H](C)c1nc(C(=O)OC)co1 257951846 573135269 /nfs/dbraw/zinc/13/52/69/573135269.db2.gz WHSVJGUIXSPNRA-RXMQYKEDSA-N 0 0 184.195 0.742 10 0 ACAERN C/C=C1\[C@H](C)[C@H]1C(N)=O 104659084 573135314 /nfs/dbraw/zinc/13/53/14/573135314.db2.gz PLUJSAHMEHLEQB-DGWAAEPVSA-N 0 0 125.171 0.684 10 0 ACAERN CCO[C@H]1NC(=S)NC[C@@H]1C 238298924 573135315 /nfs/dbraw/zinc/13/53/15/573135315.db2.gz PPSJFRWJOSWLFH-NTSWFWBYSA-N 0 0 174.269 0.463 10 0 ACAERN CC[C@H]1C(=O)C[C@H](C)OC1=O 238284116 573135295 /nfs/dbraw/zinc/13/52/95/573135295.db2.gz WGUUUURGUIDRIM-WDSKDSINSA-N 0 0 156.181 0.917 10 0 ACAERN NC(=S)CCc1c[nH]cn1 141902196 573135374 /nfs/dbraw/zinc/13/53/74/573135374.db2.gz SZVAOKBEKRXLQY-UHFFFAOYSA-N 0 0 155.226 0.628 10 0 ACAERN CCc1ncc(N)cc1CO 238284505 573135380 /nfs/dbraw/zinc/13/53/80/573135380.db2.gz UDJSNRYELFIDGP-UHFFFAOYSA-N 0 0 152.197 0.719 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccc(CO)cc1 104660860 573135401 /nfs/dbraw/zinc/13/54/01/573135401.db2.gz DYKUNUDYNHLJSH-XVKPBYJWSA-N 0 0 181.235 0.560 10 0 ACAERN CC[C@@H](C)N1CC(C)(C)NC(=O)C1=O 238284026 573135438 /nfs/dbraw/zinc/13/54/38/573135438.db2.gz AHCVBZOEKQQPBN-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN O=Cc1cnnn1C1CCC1 258535909 573135475 /nfs/dbraw/zinc/13/54/75/573135475.db2.gz NXAYWLWGTQDIFT-UHFFFAOYSA-N 0 0 151.169 0.816 10 0 ACAERN Nc1n[nH]c(=O)c2c1C1CCN2CC1 141901375 573135476 /nfs/dbraw/zinc/13/54/76/573135476.db2.gz UMBZOQPNGPAHDQ-UHFFFAOYSA-N 0 0 192.222 0.050 10 0 ACAERN COC[C@@H]([NH3+])c1cc[nH]c(=O)c1 104660314 573135484 /nfs/dbraw/zinc/13/54/84/573135484.db2.gz PLBPXOQKRIRQCN-SSDOTTSWSA-N 0 0 168.196 0.433 10 0 ACAERN CC(=O)[C@@H](C)OC(=O)CCCCO 308278658 573135486 /nfs/dbraw/zinc/13/54/86/573135486.db2.gz WDEILIWLDSGOGL-MRVPVSSYSA-N 0 0 188.223 0.670 10 0 ACAERN Cc1cccnc1[C@H]([NH3+])[C@H](C)O 104662121 573135545 /nfs/dbraw/zinc/13/55/45/573135545.db2.gz DQBCTRQNAUNHSR-JGVFFNPUSA-N 0 0 166.224 0.771 10 0 ACAERN O=CN[C@H](/C=C\c1ccccc1)CO 308277671 573135335 /nfs/dbraw/zinc/13/53/35/573135335.db2.gz RLAYFECPQVAXLL-JMEBYUIHSA-N 0 0 191.230 0.807 10 0 ACAERN [NH3+][C@H](CCO)c1cncc(O)c1 104660730 573135570 /nfs/dbraw/zinc/13/55/70/573135570.db2.gz KTCIWYUCCWFLPZ-MRVPVSSYSA-N 0 0 168.196 0.169 10 0 ACAERN C[C@H]([NH3+])c1cnc(C(=O)[O-])c(F)c1 104662539 573135590 /nfs/dbraw/zinc/13/55/90/573135590.db2.gz FUOVLDXRNZJJME-BYPYZUCNSA-N 0 0 184.170 0.939 10 0 ACAERN C[C@@H](O)[C@@H](O)COCc1ccccc1 141951040 573135592 /nfs/dbraw/zinc/13/55/92/573135592.db2.gz ANKPCTWGDMEUSH-KOLCDFICSA-N 0 0 196.246 0.945 10 0 ACAERN COC(=O)N1CCCC[C@@]1(C)CO 642850348 573135719 /nfs/dbraw/zinc/13/57/19/573135719.db2.gz PYGXRUPQBITLTE-VIFPVBQESA-N 0 0 187.239 0.990 10 0 ACAERN CC(C)(C)OC(=O)NCCNO 114863603 573135737 /nfs/dbraw/zinc/13/57/37/573135737.db2.gz UCPRVVQQSWFAMS-UHFFFAOYSA-N 0 0 176.216 0.490 10 0 ACAERN CC(C)(C)[C@@](C)(O)CNN 258535993 573136198 /nfs/dbraw/zinc/13/61/98/573136198.db2.gz NYLOVCQHWKQZJQ-ZETCQYMHSA-N 0 0 146.234 0.247 10 0 ACAERN NOCCc1ccc2c(c1)OCOC2 257951732 573135751 /nfs/dbraw/zinc/13/57/51/573135751.db2.gz AZFWGTICQNKBLR-UHFFFAOYSA-N 0 0 195.218 0.986 10 0 ACAERN O=C1CC2(CCCC2)NC(=O)[C@@H]1F 257951826 573135776 /nfs/dbraw/zinc/13/57/76/573135776.db2.gz WHIRHDBZQVFKSH-SSDOTTSWSA-N 0 0 185.198 0.726 10 0 ACAERN COC[C@H]([NH3+])c1ccnc(N)c1 104661464 573135809 /nfs/dbraw/zinc/13/58/09/573135809.db2.gz SSTGTMCYJVZNOX-ZETCQYMHSA-N 0 0 167.212 0.310 10 0 ACAERN CCSCNC(=O)CF 238283836 573135861 /nfs/dbraw/zinc/13/58/61/573135861.db2.gz RSMHEGCJRJUMJZ-UHFFFAOYSA-N 0 0 151.206 0.783 10 0 ACAERN Cc1ccc(N)c([C@@H]([NH3+])[C@H](C)O)c1 104660949 573135872 /nfs/dbraw/zinc/13/58/72/573135872.db2.gz CGZJUSOGRRMNSP-XVKPBYJWSA-N 0 0 180.251 0.958 10 0 ACAERN CC[C@H]1C(=O)N[C@H]1SC(C)=O 238298957 573135892 /nfs/dbraw/zinc/13/58/92/573135892.db2.gz RISPIKXPVKFTAM-FSPLSTOPSA-N 0 0 173.237 0.748 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ccc(CO)cc1 104660869 573135910 /nfs/dbraw/zinc/13/59/10/573135910.db2.gz DYKUNUDYNHLJSH-OIBJUYFYSA-N 0 0 181.235 0.560 10 0 ACAERN [NH3+]C/C=C(\Cl)C(=O)[O-] 104659226 573135978 /nfs/dbraw/zinc/13/59/78/573135978.db2.gz AONNALBKPGSDTD-IWQZZHSRSA-N 0 0 135.550 0.152 10 0 ACAERN C[C@H](O)CCC[C@@H]1COCC[C@H]1O 308278778 573135980 /nfs/dbraw/zinc/13/59/80/573135980.db2.gz WWYJSMHGCSNLQT-IVZWLZJFSA-N 0 0 188.267 0.935 10 0 ACAERN CCO[C@H](C)[C@@H]1CC(=O)[C@@H]2O[C@H]12 238284145 573136053 /nfs/dbraw/zinc/13/60/53/573136053.db2.gz JVUPSKTZFKOINN-BUVSBJAHSA-N 0 0 170.208 0.768 10 0 ACAERN Cc1sc(N(C)C#N)nc1CO 238283808 573136067 /nfs/dbraw/zinc/13/60/67/573136067.db2.gz UZWXFHWSPJEPJV-UHFFFAOYSA-N 0 0 183.236 0.861 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)C[C@@H]1C[C@H]1C 308277716 573136085 /nfs/dbraw/zinc/13/60/85/573136085.db2.gz VTRAELWSQRXRQZ-XGEHTFHBSA-N 0 0 185.267 0.918 10 0 ACAERN Cc1ccc(C2(C(N)=O)COC2)cc1 258535656 573136088 /nfs/dbraw/zinc/13/60/88/573136088.db2.gz IVRFUIYFSVOMDX-UHFFFAOYSA-N 0 0 191.230 0.748 10 0 ACAERN C[C@@H](CO)CNC(=O)NCCCF 308278036 573136116 /nfs/dbraw/zinc/13/61/16/573136116.db2.gz VYDUINSPXLMRFT-SSDOTTSWSA-N 0 0 192.234 0.274 10 0 ACAERN COC[C@@H]([NH3+])c1ccnc(N)c1 104661468 573136117 /nfs/dbraw/zinc/13/61/17/573136117.db2.gz SSTGTMCYJVZNOX-SSDOTTSWSA-N 0 0 167.212 0.310 10 0 ACAERN C[C@H](O)CCC[C@H]1COCC[C@@H]1O 308278777 573136156 /nfs/dbraw/zinc/13/61/56/573136156.db2.gz WWYJSMHGCSNLQT-GUBZILKMSA-N 0 0 188.267 0.935 10 0 ACAERN CCO[C@H](C)[C@H](O)C(C)=O 238284653 573136233 /nfs/dbraw/zinc/13/62/33/573136233.db2.gz ZROOAYHHOSHRDT-RNFRBKRXSA-N 0 0 146.186 0.361 10 0 ACAERN CCOC(=O)[C@@H](O)/C=C/c1ccc[nH]1 308278306 573136275 /nfs/dbraw/zinc/13/62/75/573136275.db2.gz SLJJLEDQHQFKAI-CYNONHLPSA-N 0 0 195.218 0.952 10 0 ACAERN CNOCC[C@H]1CCCOC1 258535757 573136294 /nfs/dbraw/zinc/13/62/94/573136294.db2.gz NUPZTPYWJNASGU-MRVPVSSYSA-N 0 0 159.229 0.954 10 0 ACAERN CC[C@@H]1C(=O)Nc2nc(C)cc(=O)n21 238299176 573136318 /nfs/dbraw/zinc/13/63/18/573136318.db2.gz VMQNNJKULXTPFV-ZCFIWIBFSA-N 0 0 193.206 0.455 10 0 ACAERN CCOC(=O)N[C@@]1(O)CCCCO1 238283623 573136332 /nfs/dbraw/zinc/13/63/32/573136332.db2.gz YAHIGALSTYSXLG-MRVPVSSYSA-N 0 0 189.211 0.579 10 0 ACAERN [NH3+][C@@H]1COc2cc(O)c(F)cc21 104662255 573136362 /nfs/dbraw/zinc/13/63/62/573136362.db2.gz NAMGIGIBZWKNDX-ZCFIWIBFSA-N 0 0 169.155 0.924 10 0 ACAERN Cc1cccc([C@@](C)([NH3+])CO)n1 104662102 573136394 /nfs/dbraw/zinc/13/63/94/573136394.db2.gz RHBMWZVDQZJYLP-VIFPVBQESA-N 0 0 166.224 0.556 10 0 ACAERN COC(=O)c1cc(CNO)oc1C 131993661 573136399 /nfs/dbraw/zinc/13/63/99/573136399.db2.gz XGUSBXJGDIJPKX-UHFFFAOYSA-N 0 0 185.179 0.853 10 0 ACAERN CCc1c(C)nc2n(c1=O)CC(=O)N2 238299085 573136407 /nfs/dbraw/zinc/13/64/07/573136407.db2.gz FJZJYYJQKOTNBD-UHFFFAOYSA-N 0 0 193.206 0.066 10 0 ACAERN COC[C@H]([NH3+])c1ccnc(F)c1 104660294 573136416 /nfs/dbraw/zinc/13/64/16/573136416.db2.gz NGUPAZNKCRJLFU-ZETCQYMHSA-N 0 0 170.187 0.867 10 0 ACAERN C[C@]1(CCCO)OC[C@H](CCO)O1 258535599 573136426 /nfs/dbraw/zinc/13/64/26/573136426.db2.gz HGCFFXSTUQQFIO-IUCAKERBSA-N 0 0 190.239 0.273 10 0 ACAERN CNC(=O)Cc1cccc2c1CCN2 257955542 573136435 /nfs/dbraw/zinc/13/64/35/573136435.db2.gz CQINQCADGSBFNI-UHFFFAOYSA-N 0 0 190.246 0.943 10 0 ACAERN C[C@@H](O)CCN(C)C(=O)C1=CCC1 308279144 573136931 /nfs/dbraw/zinc/13/69/31/573136931.db2.gz WKQCZEIRNSXHOL-MRVPVSSYSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H](OC(=O)/C=C\C1CC1)C(N)=O 308279647 573136446 /nfs/dbraw/zinc/13/64/46/573136446.db2.gz WNWQWIKBYYOFJD-WWVFMHICSA-N 0 0 183.207 0.370 10 0 ACAERN CCc1nnc(CNC[C@@H](C)O)o1 308280193 573136480 /nfs/dbraw/zinc/13/64/80/573136480.db2.gz XMJNYZVWPBRFLO-ZCFIWIBFSA-N 0 0 185.227 0.102 10 0 ACAERN CCc1nnc(CCNC(C)=O)o1 308278266 573136491 /nfs/dbraw/zinc/13/64/91/573136491.db2.gz WQZNCPZLIHWDIR-UHFFFAOYSA-N 0 0 183.211 0.311 10 0 ACAERN CC[C@@H]1C(=O)NCC[C@@H]1COC 238283745 573136550 /nfs/dbraw/zinc/13/65/50/573136550.db2.gz DHFISLRCKRLKDX-SFYZADRCSA-N 0 0 171.240 0.795 10 0 ACAERN C[C@@H](OC(=O)CO)c1ccnn1C 308279055 573136566 /nfs/dbraw/zinc/13/65/66/573136566.db2.gz WHLHHYMTSBGNTH-ZCFIWIBFSA-N 0 0 184.195 0.017 10 0 ACAERN CC[C@@]12C[C@@H]1C(=O)NC2=O 238283858 573136569 /nfs/dbraw/zinc/13/65/69/573136569.db2.gz GKCFEUHGXBOXRS-CLZZGJSISA-N 0 0 139.154 0.059 10 0 ACAERN OCc1nc2c(Cl)cccn2n1 258535422 573136570 /nfs/dbraw/zinc/13/65/70/573136570.db2.gz MYSGMUYNICZNRP-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN O=CN[C@@H](/C=C\c1ccccc1)CO 308277675 573136578 /nfs/dbraw/zinc/13/65/78/573136578.db2.gz RLAYFECPQVAXLL-ZADCQDASSA-N 0 0 191.230 0.807 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccc(CO)cc1 104660873 573136632 /nfs/dbraw/zinc/13/66/32/573136632.db2.gz DYKUNUDYNHLJSH-GMSGAONNSA-N 0 0 181.235 0.560 10 0 ACAERN CN(C)C(=O)NC1(CCO)CC1 335621039 573136636 /nfs/dbraw/zinc/13/66/36/573136636.db2.gz JXNGYAUEELMGAI-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN C[C@H](OC(=O)CO)c1ccnn1C 308279052 573136646 /nfs/dbraw/zinc/13/66/46/573136646.db2.gz WHLHHYMTSBGNTH-LURJTMIESA-N 0 0 184.195 0.017 10 0 ACAERN CC[C@@H]1C[C@H]2ON1CCC2=O 238283826 573136658 /nfs/dbraw/zinc/13/66/58/573136658.db2.gz ASGPMVFVHXUDKV-HTRCEHHLSA-N 0 0 155.197 0.744 10 0 ACAERN Cc1ccc(N)c([C@@H]([NH3+])[C@@H](C)O)c1 104660942 573136722 /nfs/dbraw/zinc/13/67/22/573136722.db2.gz CGZJUSOGRRMNSP-XCBNKYQSSA-N 0 0 180.251 0.958 10 0 ACAERN CC[N@@H+]1CC[C@@](CC(=O)[O-])(OC)C1 257953427 573136728 /nfs/dbraw/zinc/13/67/28/573136728.db2.gz WLARFZPIHYZAOK-VIFPVBQESA-N 0 0 187.239 0.572 10 0 ACAERN CO[C@@H]1C[C@H]1[C@@H](NN)c1ccns1 689922647 573136920 /nfs/dbraw/zinc/13/69/20/573136920.db2.gz RDEDNZWVKAALSM-ATRFCDNQSA-N 0 0 199.279 0.682 10 0 ACAERN Cc1ccnc(-c2noc(CO)n2)c1 82643935 573136827 /nfs/dbraw/zinc/13/68/27/573136827.db2.gz UWLFWFPCTAVFQY-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN Oc1cncc([C@H]2CC[NH2+]2)c1 104659870 573136863 /nfs/dbraw/zinc/13/68/63/573136863.db2.gz KGXUKRSRNHSFOO-MRVPVSSYSA-N 0 0 150.181 0.822 10 0 ACAERN CC[C@@H]1C(=O)Nc2nc(=O)cc(C)n21 238299161 573136879 /nfs/dbraw/zinc/13/68/79/573136879.db2.gz ICVMKIZFBMWYBD-ZCFIWIBFSA-N 0 0 193.206 0.455 10 0 ACAERN [NH3+][C@H](c1cc(CO)ccn1)C1CC1 104662686 573136950 /nfs/dbraw/zinc/13/69/50/573136950.db2.gz WXHAQIZTTWXCFP-JTQLQIEISA-N 0 0 178.235 0.984 10 0 ACAERN CCC(CC)CN1CC(=O)NCC1=O 128785636 573136982 /nfs/dbraw/zinc/13/69/82/573136982.db2.gz MGOZJBZQLODEMZ-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN NC(=O)/C(F)=C/Cl 104659199 573136994 /nfs/dbraw/zinc/13/69/94/573136994.db2.gz AXGLRDRRFZLFJL-UPHRSURJSA-N 0 0 123.514 0.521 10 0 ACAERN CC[C@@](C)(O)c1sc(N)nc1O 238299165 573136998 /nfs/dbraw/zinc/13/69/98/573136998.db2.gz VYSAPTSCILDECW-MHTLYPKNSA-N 0 0 188.252 0.104 10 0 ACAERN CCNC(=O)NC1CC1 114934645 573137000 /nfs/dbraw/zinc/13/70/00/573137000.db2.gz KFLAAHKAKSBCAL-UHFFFAOYSA-N 0 0 128.175 0.468 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@H](NN)c1ccns1 689922650 573137007 /nfs/dbraw/zinc/13/70/07/573137007.db2.gz RDEDNZWVKAALSM-BBVRLYRLSA-N 0 0 199.279 0.682 10 0 ACAERN NCC(=O)c1cc(F)ccc1N 258537521 573137012 /nfs/dbraw/zinc/13/70/12/573137012.db2.gz OCIVZPVDPRDCFC-UHFFFAOYSA-N 0 0 168.171 0.549 10 0 ACAERN Cc1cccnc1[C@@H]([NH3+])[C@@H](C)O 104662116 573137013 /nfs/dbraw/zinc/13/70/13/573137013.db2.gz DQBCTRQNAUNHSR-SFYZADRCSA-N 0 0 166.224 0.771 10 0 ACAERN CC[C@@H](C)Nc1ncn(CC)c(=O)n1 238298956 573137086 /nfs/dbraw/zinc/13/70/86/573137086.db2.gz ULMSCMQKQWDXJT-SSDOTTSWSA-N 0 0 196.254 0.869 10 0 ACAERN COc1c(O)ccc2c1OC[C@H]2[NH3+] 104661068 573137150 /nfs/dbraw/zinc/13/71/50/573137150.db2.gz VXDQDOCHULAKQS-ZCFIWIBFSA-N 0 0 181.191 0.793 10 0 ACAERN Oc1cccnc1[C@H]1CC[NH2+]1 104661193 573137181 /nfs/dbraw/zinc/13/71/81/573137181.db2.gz SSRDRQKMRWKGOI-ZCFIWIBFSA-N 0 0 150.181 0.822 10 0 ACAERN C[C@@H](ON)[C@H]1CCOC1 259337786 573137203 /nfs/dbraw/zinc/13/72/03/573137203.db2.gz DNQKPPBUDCAWEW-RITPCOANSA-N 0 0 131.175 0.302 10 0 ACAERN Cc1ccc([C@H](N)[C@@H]([NH3+])CO)cc1 259340847 573137212 /nfs/dbraw/zinc/13/72/12/573137212.db2.gz JJDSRRMZAUUFFL-UWVGGRQHSA-N 0 0 180.251 0.314 10 0 ACAERN CC(=O)CN1N[C@@H](C2CC2)CC1=O 257956477 573137233 /nfs/dbraw/zinc/13/72/33/573137233.db2.gz WXCOZFTWQUALBU-MRVPVSSYSA-N 0 0 182.223 0.091 10 0 ACAERN [NH3+][C@@](CF)(C(=O)[O-])C1CCC1 258535880 573137246 /nfs/dbraw/zinc/13/72/46/573137246.db2.gz NWRDWGZHDIWLGH-SSDOTTSWSA-N 0 0 161.176 0.538 10 0 ACAERN CCC[C@@H](C(=O)[O-])n1ccnc1C[NH3+] 212490540 573137267 /nfs/dbraw/zinc/13/72/67/573137267.db2.gz BBOXHTTURWVIRN-ZETCQYMHSA-N 0 0 197.238 0.768 10 0 ACAERN COC[C@@H]([NH3+])c1cccc(N)c1 104660279 573137323 /nfs/dbraw/zinc/13/73/23/573137323.db2.gz GWOFNYQARIJSMD-SECBINFHSA-N 0 0 166.224 0.915 10 0 ACAERN Cc1sc(=N)n(CCO)c1C 114925725 573137329 /nfs/dbraw/zinc/13/73/29/573137329.db2.gz WTOYNNRJPKTHOR-UHFFFAOYSA-N 0 0 172.253 0.638 10 0 ACAERN CC(=O)CN1N[C@H](C2CC2)CC1=O 257956480 573137358 /nfs/dbraw/zinc/13/73/58/573137358.db2.gz WXCOZFTWQUALBU-QMMMGPOBSA-N 0 0 182.223 0.091 10 0 ACAERN Cc1cc(Br)cn[n+]1[O-] 114927360 573137388 /nfs/dbraw/zinc/13/73/88/573137388.db2.gz PDTSSFVQMZVPGH-UHFFFAOYSA-N 0 0 189.012 0.786 10 0 ACAERN CCOC[C@H](NN)[C@@H]1C[C@@H]1OCC 689881947 573137393 /nfs/dbraw/zinc/13/73/93/573137393.db2.gz CGYAUTOKVXKTRE-CIUDSAMLSA-N 0 0 188.271 0.280 10 0 ACAERN CN1C(=O)[C@@H]2CCCC[C@@H]2[C@@H]1O 238299051 573137425 /nfs/dbraw/zinc/13/74/25/573137425.db2.gz GOLYNTCCKWNZGC-RNJXMRFFSA-N 0 0 169.224 0.583 10 0 ACAERN CC[C@@H](C)n1[n-]c(C[NH3+])cc1=O 82633436 573137429 /nfs/dbraw/zinc/13/74/29/573137429.db2.gz BNBXFXZFYZQUJM-ZCFIWIBFSA-N 0 0 169.228 0.332 10 0 ACAERN CC[C@@H](C)N(N)C(=S)NC 238283641 573137434 /nfs/dbraw/zinc/13/74/34/573137434.db2.gz KVGFXXDYBQAYTJ-RXMQYKEDSA-N 0 0 161.274 0.465 10 0 ACAERN C[C@H](ON)[C@@H]1CCOC1 259337784 573137445 /nfs/dbraw/zinc/13/74/45/573137445.db2.gz DNQKPPBUDCAWEW-NTSWFWBYSA-N 0 0 131.175 0.302 10 0 ACAERN Cc1ccccc1[C@H](O)CON 258537514 573137447 /nfs/dbraw/zinc/13/74/47/573137447.db2.gz OCGFWJYZRXDCPO-SECBINFHSA-N 0 0 167.208 0.919 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ccc(F)cn1 104661875 573137465 /nfs/dbraw/zinc/13/74/65/573137465.db2.gz PHCXJCVLNBJQOZ-YLWLKBPMSA-N 0 0 170.187 0.601 10 0 ACAERN [NH3+][C@@H](CCO)c1cncc(O)c1 104661125 573137499 /nfs/dbraw/zinc/13/74/99/573137499.db2.gz KTCIWYUCCWFLPZ-QMMMGPOBSA-N 0 0 168.196 0.169 10 0 ACAERN CC(=O)N(C)[C@H](CO)c1ccc[nH]1 259338137 573137991 /nfs/dbraw/zinc/13/79/91/573137991.db2.gz OYNLWKAFEICCDB-SECBINFHSA-N 0 0 182.223 0.526 10 0 ACAERN C[NH2+]Cc1cc(C(=O)[O-])sn1 257956476 573138012 /nfs/dbraw/zinc/13/80/12/573138012.db2.gz SZCSZMJKRINERD-UHFFFAOYSA-N 0 0 172.209 0.561 10 0 ACAERN CCO[C@H]1OCCC[C@@H]1NC(C)=O 238299305 573138014 /nfs/dbraw/zinc/13/80/14/573138014.db2.gz LKACYYAFUUDROS-IUCAKERBSA-N 0 0 187.239 0.664 10 0 ACAERN NC(=S)N[C@H]1C=CCC1 104659289 573138114 /nfs/dbraw/zinc/13/81/14/573138114.db2.gz ODVRSYIUAFPQJS-YFKPBYRVSA-N 0 0 142.227 0.538 10 0 ACAERN CO[C@@H]1C[C@H]1[C@H](NN)c1ccns1 689922653 573138147 /nfs/dbraw/zinc/13/81/47/573138147.db2.gz RDEDNZWVKAALSM-JKMUOGBPSA-N 0 0 199.279 0.682 10 0 ACAERN CC(C)/C=C\NC(N)=O 211882797 573138161 /nfs/dbraw/zinc/13/81/61/573138161.db2.gz YVJXWVSGWLOBPQ-ARJAWSKDSA-N 0 0 128.175 0.824 10 0 ACAERN COC[C@@H](C)CN(C)c1n[nH]c(N)n1 308507561 573138165 /nfs/dbraw/zinc/13/81/65/573138165.db2.gz JLIIYPNHBUBQMF-LURJTMIESA-N 0 0 199.258 0.106 10 0 ACAERN C/C=C1\[C@@H](C)[C@@H]1C(N)=O 104659080 573138240 /nfs/dbraw/zinc/13/82/40/573138240.db2.gz PLUJSAHMEHLEQB-UQNSWBRFSA-N 0 0 125.171 0.684 10 0 ACAERN CC(C)c1nnn2cc(N)cnc12 257956316 573138241 /nfs/dbraw/zinc/13/82/41/573138241.db2.gz WVDBXABAQKTUFX-UHFFFAOYSA-N 0 0 177.211 0.830 10 0 ACAERN CC[C@H]1C=C(OC)C(=O)O1 238289419 573138293 /nfs/dbraw/zinc/13/82/93/573138293.db2.gz KZDXHBCUDDWOOT-YFKPBYRVSA-N 0 0 142.154 0.852 10 0 ACAERN CCS[C@@H]1C=CN(C)C=C1C(N)=O 238289307 573138303 /nfs/dbraw/zinc/13/83/03/573138303.db2.gz HZZCXZFSISCPHM-MRVPVSSYSA-N 0 0 198.291 0.936 10 0 ACAERN Cc1ccc(N)c([C@H]([NH3+])[C@@H](C)O)c1 104660937 573138402 /nfs/dbraw/zinc/13/84/02/573138402.db2.gz CGZJUSOGRRMNSP-GMSGAONNSA-N 0 0 180.251 0.958 10 0 ACAERN NS(=O)(=O)C1=Cc2ccccc2C1 82643162 573138371 /nfs/dbraw/zinc/13/83/71/573138371.db2.gz IPGAONYRDRGQTK-UHFFFAOYSA-N 0 0 195.243 0.872 10 0 ACAERN Nc1nc2c(s1)CCOC2 114893425 573138416 /nfs/dbraw/zinc/13/84/16/573138416.db2.gz JCMHMPSXEQLMPA-UHFFFAOYSA-N 0 0 156.210 0.798 10 0 ACAERN CC(=O)[C@@H]1CCC[C@H]2C=NN[C@H]21 257729754 573139009 /nfs/dbraw/zinc/13/90/09/573139009.db2.gz OJRYITGEXQDARH-XHNCKOQMSA-N 0 0 166.224 0.949 10 0 ACAERN NC1=CN2C(=O)CN=C2N=C1 258535917 573138437 /nfs/dbraw/zinc/13/84/37/573138437.db2.gz NXIMIKPOZDKMJZ-UHFFFAOYSA-N 0 0 150.141 0.017 10 0 ACAERN Cc1ccccc1[C@@H](O)CON 258537515 573138448 /nfs/dbraw/zinc/13/84/48/573138448.db2.gz OCGFWJYZRXDCPO-VIFPVBQESA-N 0 0 167.208 0.919 10 0 ACAERN CCOC(=O)C(=O)C1(C)CC1 238289215 573138459 /nfs/dbraw/zinc/13/84/59/573138459.db2.gz UDAOEWKKDPZNSB-UHFFFAOYSA-N 0 0 156.181 0.919 10 0 ACAERN CNC(=O)CN1CCC[C@H](C(C)=O)C1 82644672 573138466 /nfs/dbraw/zinc/13/84/66/573138466.db2.gz KFXIDVSYKCXRNI-VIFPVBQESA-N 0 0 198.266 0.033 10 0 ACAERN CCCN1CC[C@@H](CO)OC1=O 259340828 573138489 /nfs/dbraw/zinc/13/84/89/573138489.db2.gz NYEBBQIDDIPRDT-ZETCQYMHSA-N 0 0 173.212 0.600 10 0 ACAERN CC[NH2+]Cc1nc(C(=O)[O-])cn1C 257956829 573138493 /nfs/dbraw/zinc/13/84/93/573138493.db2.gz XVDFAMLFPVVABM-UHFFFAOYSA-N 0 0 183.211 0.228 10 0 ACAERN CC(C)(C)N1C[C@H](O)CCC1=O 259341906 573138554 /nfs/dbraw/zinc/13/85/54/573138554.db2.gz JHIFEHGENUAMEK-SSDOTTSWSA-N 0 0 171.240 0.768 10 0 ACAERN OC[C@@H]1Cc2cccc3c2N1CCO3 257956731 573138633 /nfs/dbraw/zinc/13/86/33/573138633.db2.gz GISQTFQIHPBBFC-VIFPVBQESA-N 0 0 191.230 0.802 10 0 ACAERN CCOC[C@H](NN)[C@H]1C[C@@H]1OCC 689881951 573138684 /nfs/dbraw/zinc/13/86/84/573138684.db2.gz CGYAUTOKVXKTRE-VGMNWLOBSA-N 0 0 188.271 0.280 10 0 ACAERN O=COc1cccc2c1OCO2 114914416 573138699 /nfs/dbraw/zinc/13/86/99/573138699.db2.gz JKGDWSVLQQAXAB-UHFFFAOYSA-N 0 0 166.132 0.951 10 0 ACAERN CC(=O)[C@@H]1CCC[C@@H]2C=NN[C@H]21 257729750 573138700 /nfs/dbraw/zinc/13/87/00/573138700.db2.gz OJRYITGEXQDARH-HRDYMLBCSA-N 0 0 166.224 0.949 10 0 ACAERN CNOCC[C@@H]1CCCOC1 258535760 573138743 /nfs/dbraw/zinc/13/87/43/573138743.db2.gz NUPZTPYWJNASGU-QMMMGPOBSA-N 0 0 159.229 0.954 10 0 ACAERN CC[C@H]1CC(=O)N(CC(C)=O)N1C 257956472 573139024 /nfs/dbraw/zinc/13/90/24/573139024.db2.gz WWXOAAPUBMWHSZ-QMMMGPOBSA-N 0 0 184.239 0.433 10 0 ACAERN CC[C@@H]1OC(=O)C[C@H](O)[C@@H]1C 238289537 573138800 /nfs/dbraw/zinc/13/88/00/573138800.db2.gz NWVLFLLVHIPLNP-ACZMJKKPSA-N 0 0 158.197 0.709 10 0 ACAERN CC(C)(C)C1([C@H]([NH3+])C(=O)[O-])COC1 259344831 573138833 /nfs/dbraw/zinc/13/88/33/573138833.db2.gz TWRBVIWONQTVLA-ZCFIWIBFSA-N 0 0 187.239 0.461 10 0 ACAERN CCOC(=O)C[C@@H]1CC(=O)N1C 225313953 573138842 /nfs/dbraw/zinc/13/88/42/573138842.db2.gz QWPQNZPZJNTHOB-LURJTMIESA-N 0 0 171.196 0.170 10 0 ACAERN O=C([O-])c1cnccc1[C@H]1CC[NH2+]1 104662471 573139348 /nfs/dbraw/zinc/13/93/48/573139348.db2.gz JYULCTCNLGGCDL-MRVPVSSYSA-N 0 0 178.191 0.814 10 0 ACAERN Cc1ccc(C(=O)[C@H](N)CO)cc1C 259344887 573138875 /nfs/dbraw/zinc/13/88/75/573138875.db2.gz ZKMJKKUDJBKILD-SNVBAGLBSA-N 0 0 193.246 0.806 10 0 ACAERN C[N@@H+]1CCC[C@@H]1Cc1nc(=O)o[n-]1 257956779 573138878 /nfs/dbraw/zinc/13/88/78/573138878.db2.gz IXGRTHNCLDVBJV-ZCFIWIBFSA-N 0 0 183.211 0.412 10 0 ACAERN CO[C@@H](C)CC(=O)c1cnn(C)n1 308281210 573139109 /nfs/dbraw/zinc/13/91/09/573139109.db2.gz XVDVHFVVYAYNRV-LURJTMIESA-N 0 0 183.211 0.423 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1ccc(CO)cc1 104660863 573138896 /nfs/dbraw/zinc/13/88/96/573138896.db2.gz DYKUNUDYNHLJSH-XCBNKYQSSA-N 0 0 181.235 0.560 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccc(N)c(F)c1 104660898 573138914 /nfs/dbraw/zinc/13/89/14/573138914.db2.gz HJOPAJFUCLJNAH-CDUCUWFYSA-N 0 0 184.214 0.789 10 0 ACAERN CC(C)(C)[C@](C)(O)CNN 258535991 573138925 /nfs/dbraw/zinc/13/89/25/573138925.db2.gz NYLOVCQHWKQZJQ-SSDOTTSWSA-N 0 0 146.234 0.247 10 0 ACAERN Cc1cnn(C[C@H](C)CO)c(=O)c1 235484546 573138970 /nfs/dbraw/zinc/13/89/70/573138970.db2.gz BOYOFIVCVOVMCU-QMMMGPOBSA-N 0 0 182.223 0.180 10 0 ACAERN C[C@@H](CF)N[C@@H](C)c1nncn1C 308280820 573138976 /nfs/dbraw/zinc/13/89/76/573138976.db2.gz WXIOSVLJGHZVJW-BQBZGAKWSA-N 0 0 186.234 0.824 10 0 ACAERN CONCc1ccccc1[C@H](O)CO 257955886 573138977 /nfs/dbraw/zinc/13/89/77/573138977.db2.gz BHZBTEHHIOCNPI-SNVBAGLBSA-N 0 0 197.234 0.363 10 0 ACAERN CO[C@@H](C)CCNCc1nnc(C)o1 308507647 573139040 /nfs/dbraw/zinc/13/90/40/573139040.db2.gz GXHIQZOWLJBCHL-ZETCQYMHSA-N 0 0 199.254 0.893 10 0 ACAERN COC[C@H]([NH3+])c1cccc(N)c1 104660276 573139051 /nfs/dbraw/zinc/13/90/51/573139051.db2.gz GWOFNYQARIJSMD-VIFPVBQESA-N 0 0 166.224 0.915 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1ccc(F)nc1 104660746 573139060 /nfs/dbraw/zinc/13/90/60/573139060.db2.gz IZBBRUOHWGDAAG-ZCFIWIBFSA-N 0 0 184.170 0.695 10 0 ACAERN CCc1nn(C)c2nc(C)[nH]c(=O)c12 238289003 573139073 /nfs/dbraw/zinc/13/90/73/573139073.db2.gz YYDSHPASYUUMRW-UHFFFAOYSA-N 0 0 192.222 0.527 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccc(O)cn1 104661687 573139087 /nfs/dbraw/zinc/13/90/87/573139087.db2.gz SPCIEAVSGWCCPJ-XNCJUZBTSA-N 0 0 168.196 0.168 10 0 ACAERN CCOC(=O)C[C@H]1CC(=O)N1C 225313985 573139198 /nfs/dbraw/zinc/13/91/98/573139198.db2.gz QWPQNZPZJNTHOB-ZCFIWIBFSA-N 0 0 171.196 0.170 10 0 ACAERN COC[C@@H]([NH3+])c1ccccc1N 104659644 573139117 /nfs/dbraw/zinc/13/91/17/573139117.db2.gz JYMCTUFKZLDHHW-SECBINFHSA-N 0 0 166.224 0.915 10 0 ACAERN C[C@@H]1C(=O)N(C[C@@H]2CO2)C(=O)[C@@H]1C 114926809 573139151 /nfs/dbraw/zinc/13/91/51/573139151.db2.gz PVXIJYUVZSFHBW-DSYKOEDSSA-N 0 0 183.207 0.026 10 0 ACAERN C[C@H](N[C@H](C)CF)c1nncn1C 308280825 573139162 /nfs/dbraw/zinc/13/91/62/573139162.db2.gz WXIOSVLJGHZVJW-RQJHMYQMSA-N 0 0 186.234 0.824 10 0 ACAERN CCn1c(C)nc2c(N)nc(N)nc21 238289806 573139166 /nfs/dbraw/zinc/13/91/66/573139166.db2.gz HJNVOWUERWUIPX-UHFFFAOYSA-N 0 0 192.226 0.319 10 0 ACAERN CC(C)(C)C1([C@@H]([NH3+])C(=O)[O-])COC1 259344828 573139178 /nfs/dbraw/zinc/13/91/78/573139178.db2.gz TWRBVIWONQTVLA-LURJTMIESA-N 0 0 187.239 0.461 10 0 ACAERN Nc1nncc([C@H]2CCCCO2)n1 257953485 573139202 /nfs/dbraw/zinc/13/92/02/573139202.db2.gz WMJBPPITGDSICV-SSDOTTSWSA-N 0 0 180.211 0.695 10 0 ACAERN CCC[C@H](C)CO[C@H](C[NH3+])C(=O)[O-] 233337510 573139209 /nfs/dbraw/zinc/13/92/09/573139209.db2.gz CITQPTZULCAEGR-JGVFFNPUSA-N 0 0 189.255 0.851 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cncc(F)c1 104660591 573139222 /nfs/dbraw/zinc/13/92/22/573139222.db2.gz NIDDRSSFYRBQIU-ZETCQYMHSA-N 0 0 184.170 0.695 10 0 ACAERN Nc1cncc([C@H]([NH3+])CCO)c1 104659525 573139243 /nfs/dbraw/zinc/13/92/43/573139243.db2.gz JSWGOCBCHUXEBZ-MRVPVSSYSA-N 0 0 167.212 0.046 10 0 ACAERN OC[C@H]1Cc2cccc3c2N1CCO3 257956712 573139251 /nfs/dbraw/zinc/13/92/51/573139251.db2.gz GISQTFQIHPBBFC-SECBINFHSA-N 0 0 191.230 0.802 10 0 ACAERN Nc1cncc([C@H]([NH3+])CC(=O)[O-])c1 104659521 573139252 /nfs/dbraw/zinc/13/92/52/573139252.db2.gz LIJWWPCIVAHSCF-SSDOTTSWSA-N 0 0 181.195 0.138 10 0 ACAERN COC(=O)c1cc(C)c(C)n1CCO 107187447 573139262 /nfs/dbraw/zinc/13/92/62/573139262.db2.gz BMGDAOCPZBIXRX-UHFFFAOYSA-N 0 0 197.234 0.884 10 0 ACAERN CC1=CS(=O)(=O)C(=NC2CC2)N1 257956850 573139292 /nfs/dbraw/zinc/13/92/92/573139292.db2.gz XWBCMPKALRGLHA-UHFFFAOYSA-N 0 0 186.236 0.384 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccc(F)cn1 104662037 573139321 /nfs/dbraw/zinc/13/93/21/573139321.db2.gz PHCXJCVLNBJQOZ-SVGQVSJJSA-N 0 0 170.187 0.601 10 0 ACAERN COC(=O)c1[nH]cc2c1NCC(=O)N2 259344207 573139330 /nfs/dbraw/zinc/13/93/30/573139330.db2.gz MAVBWYRAGBQQSO-UHFFFAOYSA-N 0 0 195.178 0.165 10 0 ACAERN COC[C@H]([NH3+])c1ccc(N)nc1 104661858 573139331 /nfs/dbraw/zinc/13/93/31/573139331.db2.gz RKCCJTBXQVTUEZ-ZETCQYMHSA-N 0 0 167.212 0.310 10 0 ACAERN [NH3+][C@H](CCO)c1ncccc1F 104660781 573139455 /nfs/dbraw/zinc/13/94/55/573139455.db2.gz PWCKMUVUWKIFEJ-SSDOTTSWSA-N 0 0 170.187 0.603 10 0 ACAERN C[C@@H](CF)N[C@H](C)c1nncn1C 308280822 573139462 /nfs/dbraw/zinc/13/94/62/573139462.db2.gz WXIOSVLJGHZVJW-NKWVEPMBSA-N 0 0 186.234 0.824 10 0 ACAERN O=Cc1ccc2c(c1)OC[C@H](CO)O2 114895186 573139467 /nfs/dbraw/zinc/13/94/67/573139467.db2.gz SSYWOGXAJNSYCK-QMMMGPOBSA-N 0 0 194.186 0.631 10 0 ACAERN CN1CCNc2nnc(Cl)cc21 257956005 573139479 /nfs/dbraw/zinc/13/94/79/573139479.db2.gz GGLYHLAXMILMOI-UHFFFAOYSA-N 0 0 184.630 0.992 10 0 ACAERN CCOC(=O)c1nn(C)c2c1CCO2 238299589 573139516 /nfs/dbraw/zinc/13/95/16/573139516.db2.gz IHRJYFUTZXNWPS-UHFFFAOYSA-N 0 0 196.206 0.532 10 0 ACAERN Nc1nncc([C@@H]2CCCCO2)n1 257953488 573139527 /nfs/dbraw/zinc/13/95/27/573139527.db2.gz WMJBPPITGDSICV-ZETCQYMHSA-N 0 0 180.211 0.695 10 0 ACAERN COCc1ccc(CON)cc1O 257955894 573139610 /nfs/dbraw/zinc/13/96/10/573139610.db2.gz BIIOBHCPYPMSFG-UHFFFAOYSA-N 0 0 183.207 0.929 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)n1cnnc1CO 235484963 573139619 /nfs/dbraw/zinc/13/96/19/573139619.db2.gz VMBUWHUMZXCSJS-IONNQARKSA-N 0 0 197.238 0.294 10 0 ACAERN Nc1cc2c3c(c1)oc(=O)n3CC2 257956303 573139635 /nfs/dbraw/zinc/13/96/35/573139635.db2.gz GGWNYPZGPVBRJH-UHFFFAOYSA-N 0 0 176.175 0.733 10 0 ACAERN CC(C)(C)[C@@](C)(O)CON 258545936 573139651 /nfs/dbraw/zinc/13/96/51/573139651.db2.gz PATIJQPTMNKAMC-ZETCQYMHSA-N 0 0 147.218 0.674 10 0 ACAERN COC(=O)[C@@H](NC(C)=O)C1CCC1 259345089 573139652 /nfs/dbraw/zinc/13/96/52/573139652.db2.gz PHHIXMAQFRJNGT-QMMMGPOBSA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)n1[n-]c(CC[NH3+])cc1=O 82633439 573139662 /nfs/dbraw/zinc/13/96/62/573139662.db2.gz HTXIXLWMGHOVAV-UHFFFAOYSA-N 0 0 169.228 0.332 10 0 ACAERN COC[C@H]([NH3+])c1cccc(N)n1 104659394 573139684 /nfs/dbraw/zinc/13/96/84/573139684.db2.gz SZECGOHYLJSYQE-LURJTMIESA-N 0 0 167.212 0.310 10 0 ACAERN Cn1cc(CC2(O)CCC2)cn1 85754580 573139704 /nfs/dbraw/zinc/13/97/04/573139704.db2.gz RNQUQFZLLJMOJV-UHFFFAOYSA-N 0 0 166.224 0.878 10 0 ACAERN Nc1cc2c(cc1O)CC(=O)N2 257955814 573139726 /nfs/dbraw/zinc/13/97/26/573139726.db2.gz GECOWPPCWBSJNY-UHFFFAOYSA-N 0 0 164.164 0.469 10 0 ACAERN [NH3+][C@@H](Cc1ccc(F)cn1)C(=O)[O-] 104661679 573139741 /nfs/dbraw/zinc/13/97/41/573139741.db2.gz YZUVKRZLMIRVEE-ZETCQYMHSA-N 0 0 184.170 0.175 10 0 ACAERN COC1=N[C@](Cl)(OC)N=CN1 114893454 573139750 /nfs/dbraw/zinc/13/97/50/573139750.db2.gz MLDQSCKTFVLZNX-RXMQYKEDSA-N 0 0 177.591 0.117 10 0 ACAERN CCO[C@H]1OCCC[C@H]1NC(C)=O 238299362 573139756 /nfs/dbraw/zinc/13/97/56/573139756.db2.gz LKACYYAFUUDROS-BDAKNGLRSA-N 0 0 187.239 0.664 10 0 ACAERN Cc1cccnc1[C@@H]([NH3+])[C@H](C)O 104662128 573139800 /nfs/dbraw/zinc/13/98/00/573139800.db2.gz DQBCTRQNAUNHSR-YUMQZZPRSA-N 0 0 166.224 0.771 10 0 ACAERN CC[C@H](C)n1[n-]c(C[NH3+])cc1=O 82633437 573139835 /nfs/dbraw/zinc/13/98/35/573139835.db2.gz BNBXFXZFYZQUJM-LURJTMIESA-N 0 0 169.228 0.332 10 0 ACAERN CCO[C@H]1OCCC[C@@H]1NC(N)=O 238299315 573139839 /nfs/dbraw/zinc/13/98/39/573139839.db2.gz HDILBVSYENIUFG-BQBZGAKWSA-N 0 0 188.227 0.196 10 0 ACAERN C/C=C1\[C@@H](C)[C@H]1C(N)=O 104659088 573139866 /nfs/dbraw/zinc/13/98/66/573139866.db2.gz PLUJSAHMEHLEQB-WRLHNVQLSA-N 0 0 125.171 0.684 10 0 ACAERN C/C=C1/[C@@H](C(N)=O)[C@H]1C 104659075 573139875 /nfs/dbraw/zinc/13/98/75/573139875.db2.gz PLUJSAHMEHLEQB-ZHTATXEXSA-N 0 0 125.171 0.684 10 0 ACAERN CC[C@@H](C)NC(=O)N1CCC[NH2+]CC1 238289379 573139885 /nfs/dbraw/zinc/13/98/85/573139885.db2.gz RYXYOTDPEODPPO-SECBINFHSA-N 0 0 199.298 0.790 10 0 ACAERN CCC/C=C\[C@H](O)[C@H](O)CO 225272153 573139914 /nfs/dbraw/zinc/13/99/14/573139914.db2.gz BFHOBKCLIDIEBB-GBSWACPJSA-N 0 0 160.213 0.057 10 0 ACAERN Cc1ccc(N)c([C@H]([NH3+])[C@H](C)O)c1 104660944 573139917 /nfs/dbraw/zinc/13/99/17/573139917.db2.gz CGZJUSOGRRMNSP-OIBJUYFYSA-N 0 0 180.251 0.958 10 0 ACAERN OCc1cnnc(Cl)n1 258545639 573139918 /nfs/dbraw/zinc/13/99/18/573139918.db2.gz OXHNETQMCJUIGB-UHFFFAOYSA-N 0 0 145.549 0.017 10 0 ACAERN CC[C@](O)(COC)[C@H](C)O 238299627 573139925 /nfs/dbraw/zinc/13/99/25/573139925.db2.gz KKEDNZWVOMAPDW-BQBZGAKWSA-N 0 0 148.202 0.155 10 0 ACAERN COC1=N[C@@](Cl)(OC)N=CN1 114893456 573139931 /nfs/dbraw/zinc/13/99/31/573139931.db2.gz MLDQSCKTFVLZNX-YFKPBYRVSA-N 0 0 177.591 0.117 10 0 ACAERN Cc1cc(F)ncc1[C@H]([NH3+])CCO 104660762 573139932 /nfs/dbraw/zinc/13/99/32/573139932.db2.gz COYLWLVKOQVLHH-MRVPVSSYSA-N 0 0 184.214 0.911 10 0 ACAERN Cc1ccc([C@@H](N)[C@@H]([NH3+])CO)cc1 259340849 573139985 /nfs/dbraw/zinc/13/99/85/573139985.db2.gz JJDSRRMZAUUFFL-VHSXEESVSA-N 0 0 180.251 0.314 10 0 ACAERN COC[C@H]([NH3+])c1c[nH]c(=O)cc1C 104660664 573140144 /nfs/dbraw/zinc/14/01/44/573140144.db2.gz CFLYYDDZVFAJGE-QMMMGPOBSA-N 0 0 182.223 0.742 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]1C1CCC1 258545667 573140095 /nfs/dbraw/zinc/14/00/95/573140095.db2.gz OXWSXYWONRJHII-RQJHMYQMSA-N 0 0 155.197 0.459 10 0 ACAERN O=C([O-])C(F)(F)C1=CC[NH2+]CC1 257956395 573140149 /nfs/dbraw/zinc/14/01/49/573140149.db2.gz WVZVAZHKJFIFNP-UHFFFAOYSA-N 0 0 177.150 0.626 10 0 ACAERN COC(=O)c1cncn1-c1ccon1 259340854 573140107 /nfs/dbraw/zinc/14/01/07/573140107.db2.gz LRXLORNBCRDQQF-UHFFFAOYSA-N 0 0 193.162 0.647 10 0 ACAERN COC[C@H]([NH3+])c1ccc(=O)[nH]c1C 104660657 573140054 /nfs/dbraw/zinc/14/00/54/573140054.db2.gz QXHBJJGKNPGVKX-QMMMGPOBSA-N 0 0 182.223 0.742 10 0 ACAERN O=C1O[C@H](CO)CC12CC2 258546027 573140121 /nfs/dbraw/zinc/14/01/21/573140121.db2.gz PBBALXGXBBWXGU-YFKPBYRVSA-N 0 0 142.154 0.074 10 0 ACAERN CNC(=O)N(C)C1CC1 114937206 573140130 /nfs/dbraw/zinc/14/01/30/573140130.db2.gz OFEKNNSEMZDRQQ-UHFFFAOYSA-N 0 0 128.175 0.420 10 0 ACAERN CCS(=O)(=O)Cc1cc(N)no1 257956355 573140138 /nfs/dbraw/zinc/14/01/38/573140138.db2.gz SXFCPEPJGSEUNE-UHFFFAOYSA-N 0 0 190.224 0.192 10 0 ACAERN O=Cc1cn2c(n1)[C@H](O)CCC2 258545619 573140167 /nfs/dbraw/zinc/14/01/67/573140167.db2.gz OWTRBVOCLGBBBT-SSDOTTSWSA-N 0 0 166.180 0.523 10 0 ACAERN [NH3+][C@H]1COc2cc(O)c(F)cc21 104662252 573140196 /nfs/dbraw/zinc/14/01/96/573140196.db2.gz NAMGIGIBZWKNDX-LURJTMIESA-N 0 0 169.155 0.924 10 0 ACAERN COC[C@H]([NH3+])c1cccc(=O)[nH]1 104659399 573140216 /nfs/dbraw/zinc/14/02/16/573140216.db2.gz RUCKXMRGYRWZOT-LURJTMIESA-N 0 0 168.196 0.433 10 0 ACAERN OC[C@@H](c1ccccn1)C1COC1 258550560 573140218 /nfs/dbraw/zinc/14/02/18/573140218.db2.gz JDWYZASAWHAOKO-SECBINFHSA-N 0 0 179.219 0.804 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C1CCOCC1 235722536 573140235 /nfs/dbraw/zinc/14/02/35/573140235.db2.gz RDCONIVVDULRNU-SOFGYWHQSA-N 0 0 199.250 0.786 10 0 ACAERN CCc1c(C(N)=O)[nH]c(C(N)=O)c1C 238289156 573140251 /nfs/dbraw/zinc/14/02/51/573140251.db2.gz BPIUNZFMEPWGRX-UHFFFAOYSA-N 0 0 195.222 0.083 10 0 ACAERN NNC1(c2ccccc2)COC1 258547295 573140256 /nfs/dbraw/zinc/14/02/56/573140256.db2.gz KJAPAWYVQPRFDE-UHFFFAOYSA-N 0 0 164.208 0.375 10 0 ACAERN CNC(=O)CN1CCC[C@@H](C(C)=O)C1 82644669 573140276 /nfs/dbraw/zinc/14/02/76/573140276.db2.gz KFXIDVSYKCXRNI-SECBINFHSA-N 0 0 198.266 0.033 10 0 ACAERN CC[C@@H]1OC(=O)N[C@@]1(C)CO 238289815 573140284 /nfs/dbraw/zinc/14/02/84/573140284.db2.gz JHAPLUICCQBRCT-FSPLSTOPSA-N 0 0 159.185 0.256 10 0 ACAERN CCOC(=O)[C@]12CCC[C@H]1CNC2=O 238289240 573140292 /nfs/dbraw/zinc/14/02/92/573140292.db2.gz NOAMBHNXCFZDKC-OIBJUYFYSA-N 0 0 197.234 0.466 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ccc(N)c(F)c1 104660905 573140299 /nfs/dbraw/zinc/14/02/99/573140299.db2.gz HJOPAJFUCLJNAH-SSDLBLMSSA-N 0 0 184.214 0.789 10 0 ACAERN [NH3+]C1([C@H]2C[C@@H]2C(=O)[O-])CC1 258548260 573140424 /nfs/dbraw/zinc/14/04/24/573140424.db2.gz PEFPZIQHDAIJDR-WHFBIAKZSA-N 0 0 141.170 0.198 10 0 ACAERN C[C@H]([NH3+])c1cc(CO)ccn1 104661514 573140425 /nfs/dbraw/zinc/14/04/25/573140425.db2.gz LVOHMXYDWWBBJV-LURJTMIESA-N 0 0 152.197 0.594 10 0 ACAERN CCOCC[C@@H](NN)c1cnn(C)c1 128941180 573140351 /nfs/dbraw/zinc/14/03/51/573140351.db2.gz SCUKVWCTICIEKD-SECBINFHSA-N 0 0 198.270 0.351 10 0 ACAERN CCOC(=O)C(NC(N)=O)=C(C)C 238299394 573140355 /nfs/dbraw/zinc/14/03/55/573140355.db2.gz LPQDGVZTGKABBU-UHFFFAOYSA-N 0 0 186.211 0.512 10 0 ACAERN C[C@H](ON)[C@H]1CCOC1 259337787 573140357 /nfs/dbraw/zinc/14/03/57/573140357.db2.gz DNQKPPBUDCAWEW-WDSKDSINSA-N 0 0 131.175 0.302 10 0 ACAERN Cc1nc2n(n1)[C@H](CO)CCC2 258549116 573140361 /nfs/dbraw/zinc/14/03/61/573140361.db2.gz SYAYBEFPFNXPMC-ZETCQYMHSA-N 0 0 167.212 0.456 10 0 ACAERN OCc1cccc([C@H]2CC[NH2+]2)n1 104660345 573140396 /nfs/dbraw/zinc/14/03/96/573140396.db2.gz PQCIRLPKVDBIPS-MRVPVSSYSA-N 0 0 164.208 0.608 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@H]1C1CCC1 258545664 573140434 /nfs/dbraw/zinc/14/04/34/573140434.db2.gz OXWSXYWONRJHII-BQBZGAKWSA-N 0 0 155.197 0.459 10 0 ACAERN CCc1nn(C)c2nc[nH]c(=O)c12 238289080 573140451 /nfs/dbraw/zinc/14/04/51/573140451.db2.gz QIDJRPGPWBVATB-UHFFFAOYSA-N 0 0 178.195 0.219 10 0 ACAERN CCO[C@H]1OCCC(=O)[C@@H]1C 238299241 573140455 /nfs/dbraw/zinc/14/04/55/573140455.db2.gz PSEUUNXTOUXJFB-XPUUQOCRSA-N 0 0 158.197 0.975 10 0 ACAERN CC(C)[C@@]([NH3+])(C(=O)[O-])[C@H](C)F 258550186 573140461 /nfs/dbraw/zinc/14/04/61/573140461.db2.gz PGZJLRKIDOWKAB-FSPLSTOPSA-N 0 0 163.192 0.783 10 0 ACAERN CCNn1ncc2cc(N)c(N)cc21 89197696 573140471 /nfs/dbraw/zinc/14/04/71/573140471.db2.gz XQONIFOXGSRDKM-UHFFFAOYSA-N 0 0 191.238 0.764 10 0 ACAERN CC(=O)N[C@H](CO)c1ccc(C)o1 259341225 573140795 /nfs/dbraw/zinc/14/07/95/573140795.db2.gz PCMYRBRZDZVWDA-MRVPVSSYSA-N 0 0 183.207 0.758 10 0 ACAERN Nc1ncc(-c2cccnc2)c(=O)[nH]1 258548976 573140485 /nfs/dbraw/zinc/14/04/85/573140485.db2.gz OGJFCSNRRLUNEZ-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN OCC(F)(F)C1COC1 258548536 573140499 /nfs/dbraw/zinc/14/04/99/573140499.db2.gz PFIFSEXVAUGZNO-UHFFFAOYSA-N 0 0 138.113 0.260 10 0 ACAERN OCc1ccnc([C@H]2CC[NH2+]2)c1 104662710 573140507 /nfs/dbraw/zinc/14/05/07/573140507.db2.gz ASGJNPPAQVQTQN-MRVPVSSYSA-N 0 0 164.208 0.608 10 0 ACAERN C[C@H]([NH3+])c1cccc(N)n1 104661579 573140521 /nfs/dbraw/zinc/14/05/21/573140521.db2.gz QLXUFEACGXTPSC-YFKPBYRVSA-N 0 0 137.186 0.684 10 0 ACAERN O=Cc1ccc2c(c1)OC[C@@H](CO)O2 114895184 573140523 /nfs/dbraw/zinc/14/05/23/573140523.db2.gz SSYWOGXAJNSYCK-MRVPVSSYSA-N 0 0 194.186 0.631 10 0 ACAERN [NH3+][C@@H](CO)c1cnccc1Cl 104660060 573140541 /nfs/dbraw/zinc/14/05/41/573140541.db2.gz HOLJTNOCKBJMEJ-ZETCQYMHSA-N 0 0 172.615 0.727 10 0 ACAERN COc1cc2c(cc1O)OC[C@@H]2[NH3+] 104661058 573140553 /nfs/dbraw/zinc/14/05/53/573140553.db2.gz QUWYHALJSUBOJG-LURJTMIESA-N 0 0 181.191 0.793 10 0 ACAERN OCCCc1cccc(CO)c1O 257955914 573140560 /nfs/dbraw/zinc/14/05/60/573140560.db2.gz BISZYIXSEOQKRF-UHFFFAOYSA-N 0 0 182.219 0.809 10 0 ACAERN CCn1cc(C(N)=S)c(C)n1 114908074 573140582 /nfs/dbraw/zinc/14/05/82/573140582.db2.gz JOJMSSAREMWOTH-UHFFFAOYSA-N 0 0 169.253 0.846 10 0 ACAERN C[NH+](C)[C@@H]1CC[C@@]2(C(=O)[O-])C[C@@H]12 238289684 573140596 /nfs/dbraw/zinc/14/05/96/573140596.db2.gz LTCWWLAAOJQTDA-LKEWCRSYSA-N 0 0 169.224 0.801 10 0 ACAERN COC[C@H]([NH3+])c1cc[nH]c(=O)c1 104660308 573140637 /nfs/dbraw/zinc/14/06/37/573140637.db2.gz PLBPXOQKRIRQCN-ZETCQYMHSA-N 0 0 168.196 0.433 10 0 ACAERN CCOc1ccc(NC(C)=O)nn1 238289446 573140644 /nfs/dbraw/zinc/14/06/44/573140644.db2.gz GEWMSMVTDNDMEG-UHFFFAOYSA-N 0 0 181.195 0.834 10 0 ACAERN CCCn1ncnc1[C@@](C)(O)COC 308507668 573140668 /nfs/dbraw/zinc/14/06/68/573140668.db2.gz ZWPURROBLOBDPE-VIFPVBQESA-N 0 0 199.254 0.542 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1ccc(F)cn1 104662032 573140690 /nfs/dbraw/zinc/14/06/90/573140690.db2.gz PHCXJCVLNBJQOZ-XRGYYRRGSA-N 0 0 170.187 0.601 10 0 ACAERN COCC[C@H]1CC[NH2+][C@H](C(=O)[O-])C1 258481155 573140692 /nfs/dbraw/zinc/14/06/92/573140692.db2.gz IOQPIBPLUSQBOV-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN CC(=O)N1CC(=O)CCC1(C)C 259344418 573140709 /nfs/dbraw/zinc/14/07/09/573140709.db2.gz YLGVAJDBJSEJPU-UHFFFAOYSA-N 0 0 169.224 0.976 10 0 ACAERN NC(=S)N[C@@H]1C=CCC1 104659286 573140710 /nfs/dbraw/zinc/14/07/10/573140710.db2.gz ODVRSYIUAFPQJS-RXMQYKEDSA-N 0 0 142.227 0.538 10 0 ACAERN Cc1cccnc1[C@H]([NH3+])[C@@H](C)O 104662111 573140726 /nfs/dbraw/zinc/14/07/26/573140726.db2.gz DQBCTRQNAUNHSR-HTQZYQBOSA-N 0 0 166.224 0.771 10 0 ACAERN CC(C)[C@@]([NH3+])(C(=O)[O-])[C@@H](C)F 258550195 573140752 /nfs/dbraw/zinc/14/07/52/573140752.db2.gz PGZJLRKIDOWKAB-VDTYLAMSSA-N 0 0 163.192 0.783 10 0 ACAERN COc1nnc(CO)cc1Cl 259337746 573140814 /nfs/dbraw/zinc/14/08/14/573140814.db2.gz DMCBHQOFIQCHBK-UHFFFAOYSA-N 0 0 174.587 0.631 10 0 ACAERN CCO[C@@H]1C=CC[C@H](C(N)=O)O1 238299643 573140864 /nfs/dbraw/zinc/14/08/64/573140864.db2.gz HLSVFBMFWRDTDJ-RQJHMYQMSA-N 0 0 171.196 0.179 10 0 ACAERN C[C@@H]1C(=O)N(C[C@@H]2CO2)C(=O)[C@H]1C 114926810 573140874 /nfs/dbraw/zinc/14/08/74/573140874.db2.gz PVXIJYUVZSFHBW-LYFYHCNISA-N 0 0 183.207 0.026 10 0 ACAERN [NH3+]C1([C@@H]2C[C@H]2C(=O)[O-])CC1 258548233 573140883 /nfs/dbraw/zinc/14/08/83/573140883.db2.gz PEFPZIQHDAIJDR-RFZPGFLSSA-N 0 0 141.170 0.198 10 0 ACAERN CC[C@@H]1OC(=O)C(NC(C)=O)=C1[O-] 238289403 573140923 /nfs/dbraw/zinc/14/09/23/573140923.db2.gz PWYHYYCGYXYEBC-YFKPBYRVSA-N 0 0 185.179 0.228 10 0 ACAERN Cc1ccnc(-c2noc(CN)n2)c1 82643342 573140933 /nfs/dbraw/zinc/14/09/33/573140933.db2.gz PCHFUDKMAWRMIO-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@@H]1C1CCC1 258545665 573144942 /nfs/dbraw/zinc/14/49/42/573144942.db2.gz OXWSXYWONRJHII-NKWVEPMBSA-N 0 0 155.197 0.459 10 0 ACAERN CC[C@@H]1CC(=O)N(CC(C)=O)N1C 257956470 573140980 /nfs/dbraw/zinc/14/09/80/573140980.db2.gz WWXOAAPUBMWHSZ-MRVPVSSYSA-N 0 0 184.239 0.433 10 0 ACAERN C[NH+](C)Cc1ccncc1C(=O)[O-] 257953526 573140997 /nfs/dbraw/zinc/14/09/97/573140997.db2.gz WNBQBFYUZUDJBN-UHFFFAOYSA-N 0 0 180.207 0.841 10 0 ACAERN Cc1n[nH]cc1CCCO 258550428 573141026 /nfs/dbraw/zinc/14/10/26/573141026.db2.gz PHOGLFFDCOCNKC-UHFFFAOYSA-N 0 0 140.186 0.643 10 0 ACAERN CCc1nn(CO)c(=S)o1 238289449 573141054 /nfs/dbraw/zinc/14/10/54/573141054.db2.gz LNJMFTFXBATNFB-UHFFFAOYSA-N 0 0 160.198 0.718 10 0 ACAERN Cc1ccc(C(=O)[C@@H](N)CO)cc1C 259344884 573141068 /nfs/dbraw/zinc/14/10/68/573141068.db2.gz ZKMJKKUDJBKILD-JTQLQIEISA-N 0 0 193.246 0.806 10 0 ACAERN CC(C)C[C@H](NN)N(C)C 259342553 573141093 /nfs/dbraw/zinc/14/10/93/573141093.db2.gz ZFJYDSRBPLAABR-SSDOTTSWSA-N 0 0 145.250 0.384 10 0 ACAERN CCn1c(C)nc2c(C)[nH]c(=O)nc21 238289762 573141146 /nfs/dbraw/zinc/14/11/46/573141146.db2.gz NDVDCLMVPIJGEX-UHFFFAOYSA-N 0 0 192.222 0.756 10 0 ACAERN CNn1ncc2cc(N)c(N)cc21 89197694 573141185 /nfs/dbraw/zinc/14/11/85/573141185.db2.gz HHEDJJUPIQLORT-UHFFFAOYSA-N 0 0 177.211 0.374 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]1C1CCC1 258545666 573141190 /nfs/dbraw/zinc/14/11/90/573141190.db2.gz OXWSXYWONRJHII-RNFRBKRXSA-N 0 0 155.197 0.459 10 0 ACAERN CC[C@H](O)Cn1cnc(C(F)F)n1 308276970 573141192 /nfs/dbraw/zinc/14/11/92/573141192.db2.gz WCMCDTJIKSWHGY-YFKPBYRVSA-N 0 0 191.181 0.987 10 0 ACAERN Cn1[nH]c(=S)nc1C1CC1 114929813 573141207 /nfs/dbraw/zinc/14/12/07/573141207.db2.gz VFESUTTTWYOSQX-UHFFFAOYSA-N 0 0 155.226 0.981 10 0 ACAERN CCNn1ncc2c(N)ccc(N)c21 89200742 573141222 /nfs/dbraw/zinc/14/12/22/573141222.db2.gz QDWQCDYODMUTOP-UHFFFAOYSA-N 0 0 191.238 0.764 10 0 ACAERN CC[C@@H]1OC(=O)N[C@]1(C)CO 238289934 573146029 /nfs/dbraw/zinc/14/60/29/573146029.db2.gz JHAPLUICCQBRCT-CAHLUQPWSA-N 0 0 159.185 0.256 10 0 ACAERN CC(C)[NH2+]CC1(C(=O)[O-])COC1 258550094 573141250 /nfs/dbraw/zinc/14/12/50/573141250.db2.gz ALVVZALRXGVIMX-UHFFFAOYSA-N 0 0 173.212 0.086 10 0 ACAERN Cc1nn2ccccc2c1C(N)=O 114914064 573141261 /nfs/dbraw/zinc/14/12/61/573141261.db2.gz YKNLWHVIBBAMNF-UHFFFAOYSA-N 0 0 175.191 0.742 10 0 ACAERN CCn1cccc1S(C)(=O)=O 238299778 573141280 /nfs/dbraw/zinc/14/12/80/573141280.db2.gz UILGLBBEAPDHIL-UHFFFAOYSA-N 0 0 173.237 0.912 10 0 ACAERN OCc1nc(-c2ccc(O)cc2)no1 82644365 573141298 /nfs/dbraw/zinc/14/12/98/573141298.db2.gz SSXZHGXIKXKYEJ-UHFFFAOYSA-N 0 0 192.174 0.935 10 0 ACAERN O=C1OC[C@@H]2C[C@@H](F)C[C@H]12 258537589 573141313 /nfs/dbraw/zinc/14/13/13/573141313.db2.gz ODGDFVTXSUWLEF-JKUQZMGJSA-N 0 0 144.145 0.908 10 0 ACAERN CCO[C@H]1OCCC(=O)[C@H]1C 238299250 573141327 /nfs/dbraw/zinc/14/13/27/573141327.db2.gz PSEUUNXTOUXJFB-SVRRBLITSA-N 0 0 158.197 0.975 10 0 ACAERN Nc1ccc2c(n1)NC(=O)CN2 258548042 573141329 /nfs/dbraw/zinc/14/13/29/573141329.db2.gz PCEHBLGNKOTLTB-UHFFFAOYSA-N 0 0 164.168 0.028 10 0 ACAERN O=Cc1cn2c(n1)[C@@H](O)CCC2 258545627 573141341 /nfs/dbraw/zinc/14/13/41/573141341.db2.gz OWTRBVOCLGBBBT-ZETCQYMHSA-N 0 0 166.180 0.523 10 0 ACAERN CCCC[NH2+]C[C@H](NC)C(=O)[O-] 258551874 573148715 /nfs/dbraw/zinc/14/87/15/573148715.db2.gz AQQVWSVKMGIUSY-ZETCQYMHSA-N 0 0 174.244 0.049 10 0 ACAERN CCCN1CC[C@H](CO)OC1=O 259340827 573141419 /nfs/dbraw/zinc/14/14/19/573141419.db2.gz NYEBBQIDDIPRDT-SSDOTTSWSA-N 0 0 173.212 0.600 10 0 ACAERN [NH3+][C@@H]1CCCC[C@@]12C[C@@H]2C(=O)[O-] 258550200 573141377 /nfs/dbraw/zinc/14/13/77/573141377.db2.gz PGZKYECVWIFACK-BHNWBGBOSA-N 0 0 169.224 0.979 10 0 ACAERN CCc1nc2n(n1)CC[C@H](CO)C2 258548886 573141448 /nfs/dbraw/zinc/14/14/48/573141448.db2.gz SVYXLSQHJYSZGW-ZETCQYMHSA-N 0 0 181.239 0.395 10 0 ACAERN O=C1OC[C@@H]2C[C@H](F)C[C@H]12 258537595 573141453 /nfs/dbraw/zinc/14/14/53/573141453.db2.gz ODGDFVTXSUWLEF-ZLUOBGJFSA-N 0 0 144.145 0.908 10 0 ACAERN CC(C)(C)N1C[C@@H](O)CCC1=O 259341911 573141479 /nfs/dbraw/zinc/14/14/79/573141479.db2.gz JHIFEHGENUAMEK-ZETCQYMHSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@H](C1CC1)n1[n-]c(C[NH3+])cc1=O 82635170 573141482 /nfs/dbraw/zinc/14/14/82/573141482.db2.gz NYOOBGTVGHYOHE-ZCFIWIBFSA-N 0 0 181.239 0.332 10 0 ACAERN CC1CC(NC(=O)c2c[nH]nc2N)C1 123712361 573141488 /nfs/dbraw/zinc/14/14/88/573141488.db2.gz DNSQRLVMAKHNKW-UHFFFAOYSA-N 0 0 194.238 0.520 10 0 ACAERN CC(=O)[C@H](N)c1ccc[nH]1 104664213 573141494 /nfs/dbraw/zinc/14/14/94/573141494.db2.gz QWRNCVDMQOXKMU-ZETCQYMHSA-N 0 0 138.170 0.604 10 0 ACAERN CC(C)[C@@H](O)CCc1cnnn1C 128917495 573141535 /nfs/dbraw/zinc/14/15/35/573141535.db2.gz YWKBIOAMOGSWIE-VIFPVBQESA-N 0 0 183.255 0.765 10 0 ACAERN COCNCc1ccco1 258548310 573141558 /nfs/dbraw/zinc/14/15/58/573141558.db2.gz ACFGIFWIMKOOMZ-UHFFFAOYSA-N 0 0 141.170 0.973 10 0 ACAERN CC(=O)[C@@H](N)c1cc(CO)ccn1 104664173 573141563 /nfs/dbraw/zinc/14/15/63/573141563.db2.gz AFGFWPCYNYLDQV-SECBINFHSA-N 0 0 180.207 0.163 10 0 ACAERN Cn1ccnc1C1(O)CCC1 85754640 573141575 /nfs/dbraw/zinc/14/15/75/573141575.db2.gz OMLQMMNAOGMFGU-UHFFFAOYSA-N 0 0 152.197 0.792 10 0 ACAERN OCC12CCN(CC1)C[C@@H]2F 258537670 573141586 /nfs/dbraw/zinc/14/15/86/573141586.db2.gz OEBKVTXHKUYIAQ-ZETCQYMHSA-N 0 0 159.204 0.413 10 0 ACAERN C[C@@H]([NH3+])c1c[nH]c(=O)c(C(=O)[O-])c1 104665034 573141600 /nfs/dbraw/zinc/14/16/00/573141600.db2.gz PYTGSDIOUGORSO-SCSAIBSYSA-N 0 0 182.179 0.505 10 0 ACAERN CC[C@](O)(COC)[C@@H](C)O 238299584 573141605 /nfs/dbraw/zinc/14/16/05/573141605.db2.gz KKEDNZWVOMAPDW-RQJHMYQMSA-N 0 0 148.202 0.155 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1ccnc(F)c1 104664443 573141610 /nfs/dbraw/zinc/14/16/10/573141610.db2.gz RZMPFSNCTXNCAF-ZCFIWIBFSA-N 0 0 184.170 0.695 10 0 ACAERN CCc1nc2n(n1)CC[C@@H](CO)C2 258548882 573141634 /nfs/dbraw/zinc/14/16/34/573141634.db2.gz SVYXLSQHJYSZGW-SSDOTTSWSA-N 0 0 181.239 0.395 10 0 ACAERN OCCOc1nc(Cl)ncc1F 85754718 573141638 /nfs/dbraw/zinc/14/16/38/573141638.db2.gz FRZWBRKWGYWHCY-UHFFFAOYSA-N 0 0 192.577 0.640 10 0 ACAERN CC[C@@H](CO)CCCO 114932712 573141645 /nfs/dbraw/zinc/14/16/45/573141645.db2.gz DEPDXIXAMMDTBV-SSDOTTSWSA-N 0 0 132.203 0.777 10 0 ACAERN CCn1c(C)nc(N)c1C(=O)OC 238289713 573141646 /nfs/dbraw/zinc/14/16/46/573141646.db2.gz NXIUZBZOUGUWOZ-UHFFFAOYSA-N 0 0 183.211 0.580 10 0 ACAERN O=C([O-])c1ccc([C@H]2CC[NH2+]2)cn1 104664087 573142438 /nfs/dbraw/zinc/14/24/38/573142438.db2.gz JICKUQLFLKHZGR-SSDOTTSWSA-N 0 0 178.191 0.814 10 0 ACAERN CCO[C@H]1OCCC=C1NC(C)=O 238299259 573141705 /nfs/dbraw/zinc/14/17/05/573141705.db2.gz LVQBYCGNPWOEKS-VIFPVBQESA-N 0 0 185.223 0.789 10 0 ACAERN CC(=O)[C@H](N)c1cccc(C)n1 104664183 573141714 /nfs/dbraw/zinc/14/17/14/573141714.db2.gz GDRZVZPCALAVCX-VIFPVBQESA-N 0 0 164.208 0.979 10 0 ACAERN CC(=O)[C@H](N)c1cccc(CO)n1 104662864 573141752 /nfs/dbraw/zinc/14/17/52/573141752.db2.gz PGCLQDUJEFYHGG-VIFPVBQESA-N 0 0 180.207 0.163 10 0 ACAERN CCS[C@@H]1C=NC(C(N)=O)=CN1C 238289325 573141755 /nfs/dbraw/zinc/14/17/55/573141755.db2.gz CVIRMTSTQKBVIX-SSDOTTSWSA-N 0 0 199.279 0.409 10 0 ACAERN CC(C)C[C@@H](NN)N(C)C 259342556 573141773 /nfs/dbraw/zinc/14/17/73/573141773.db2.gz ZFJYDSRBPLAABR-ZETCQYMHSA-N 0 0 145.250 0.384 10 0 ACAERN CNn1ncc2c(N)ccc(N)c21 89200740 573141825 /nfs/dbraw/zinc/14/18/25/573141825.db2.gz KCCSJLIHTBBTOG-UHFFFAOYSA-N 0 0 177.211 0.374 10 0 ACAERN CCO[C@H]1OCCC[C@H]1NC(N)=O 238299370 573141840 /nfs/dbraw/zinc/14/18/40/573141840.db2.gz HDILBVSYENIUFG-RQJHMYQMSA-N 0 0 188.227 0.196 10 0 ACAERN Cc1ccc([C@@H](N)[C@H]([NH3+])CO)cc1 259340845 573141907 /nfs/dbraw/zinc/14/19/07/573141907.db2.gz JJDSRRMZAUUFFL-NXEZZACHSA-N 0 0 180.251 0.314 10 0 ACAERN CC(C)Cn1[n-]c(C[NH3+])cc1=O 82633434 573141943 /nfs/dbraw/zinc/14/19/43/573141943.db2.gz IOYOQBIDRGHJRG-UHFFFAOYSA-N 0 0 169.228 0.189 10 0 ACAERN CC(=O)[C@H](N)c1ccc(O)cn1 104662848 573141997 /nfs/dbraw/zinc/14/19/97/573141997.db2.gz HDXIAFIUCPYJPF-QMMMGPOBSA-N 0 0 166.180 0.376 10 0 ACAERN C[C@@H](ON)[C@@H]1CCOC1 259337785 573142020 /nfs/dbraw/zinc/14/20/20/573142020.db2.gz DNQKPPBUDCAWEW-PHDIDXHHSA-N 0 0 131.175 0.302 10 0 ACAERN CC[C@@H](C)NC(=O)N1CC[NH2+]C[C@H]1C 238289488 573142034 /nfs/dbraw/zinc/14/20/34/573142034.db2.gz SBGQOVYHOHPRTK-RKDXNWHRSA-N 0 0 199.298 0.788 10 0 ACAERN Cn1nnc2c(C=O)nccc21 258545659 573142043 /nfs/dbraw/zinc/14/20/43/573142043.db2.gz OXMUAUOBBLDSII-UHFFFAOYSA-N 0 0 162.152 0.176 10 0 ACAERN Cc1ccc([C@H](N)[C@H]([NH3+])CO)cc1 259340850 573142056 /nfs/dbraw/zinc/14/20/56/573142056.db2.gz JJDSRRMZAUUFFL-ZJUUUORDSA-N 0 0 180.251 0.314 10 0 ACAERN CC[C@H](Nc1cccnn1)C(=O)OC 308503151 573142088 /nfs/dbraw/zinc/14/20/88/573142088.db2.gz XQXWKCDNYXHHPH-ZETCQYMHSA-N 0 0 195.222 0.840 10 0 ACAERN CC[C@@H]1[NH2+][C@H](C(=O)[O-])C[C@@H]1C 238288993 573142090 /nfs/dbraw/zinc/14/20/90/573142090.db2.gz XHWUFIYVLFVDMM-ACZMJKKPSA-N 0 0 157.213 0.848 10 0 ACAERN CCn1nc2c(c1C=O)COC2 258550154 573142091 /nfs/dbraw/zinc/14/20/91/573142091.db2.gz PGMBBQIPURXQBX-UHFFFAOYSA-N 0 0 166.180 0.746 10 0 ACAERN C[C@H](O)[C@@H](F)[C@H]1CCCO1 258481511 573142106 /nfs/dbraw/zinc/14/21/06/573142106.db2.gz JDESISLOVUSHGB-RRKCRQDMSA-N 0 0 148.177 0.884 10 0 ACAERN [NH3+][C@@H]1CCCC[C@@]12C[C@H]2C(=O)[O-] 258550215 573142112 /nfs/dbraw/zinc/14/21/12/573142112.db2.gz PGZKYECVWIFACK-OOZYFLPDSA-N 0 0 169.224 0.979 10 0 ACAERN CC[C@@H]1[NH2+][C@H](C)[C@@H](C)NC1=O 238289193 573142129 /nfs/dbraw/zinc/14/21/29/573142129.db2.gz RZTWIHZVOQFSIY-QYNIQEEDSA-N 0 0 156.229 0.261 10 0 ACAERN C[C@H](O)[C@H](F)[C@@H]1CCCO1 258481463 573142145 /nfs/dbraw/zinc/14/21/45/573142145.db2.gz JDESISLOVUSHGB-ACZMJKKPSA-N 0 0 148.177 0.884 10 0 ACAERN CC[C@@H](C)NC(=O)N1CC[NH2+]C[C@@H]1C 238289477 573142459 /nfs/dbraw/zinc/14/24/59/573142459.db2.gz SBGQOVYHOHPRTK-BDAKNGLRSA-N 0 0 199.298 0.788 10 0 ACAERN CCOC(=O)[C@]12CCC[C@@H]1CNC2=O 238289155 573142169 /nfs/dbraw/zinc/14/21/69/573142169.db2.gz NOAMBHNXCFZDKC-GMSGAONNSA-N 0 0 197.234 0.466 10 0 ACAERN Cc1nnn(C(C)C)c1C=O 258537465 573142206 /nfs/dbraw/zinc/14/22/06/573142206.db2.gz OBMRXPOEMWGULN-UHFFFAOYSA-N 0 0 153.185 0.980 10 0 ACAERN CC(=O)[C@@H](N)c1cc(F)ccc1N 104664147 573142462 /nfs/dbraw/zinc/14/24/62/573142462.db2.gz ZWDUBAOMSMZIND-SECBINFHSA-N 0 0 182.198 0.997 10 0 ACAERN COCC(=O)Cn1cnc(C(C)C)n1 308507765 573142231 /nfs/dbraw/zinc/14/22/31/573142231.db2.gz QHCMHXYSTASIPG-UHFFFAOYSA-N 0 0 197.238 0.617 10 0 ACAERN CC/C=C(\C)C(=O)N[C@@H]1C[C@@H]1CO 308503523 573142237 /nfs/dbraw/zinc/14/22/37/573142237.db2.gz YBAQENJBWDBYKF-AOZRHXBJSA-N 0 0 183.251 0.840 10 0 ACAERN C[NH+](C)[C@H]1CC[C@@]2(C(=O)[O-])C[C@@H]12 238299283 573142278 /nfs/dbraw/zinc/14/22/78/573142278.db2.gz LTCWWLAAOJQTDA-ACLDMZEESA-N 0 0 169.224 0.801 10 0 ACAERN CC(=O)N(C)[C@@H](CO)c1ccc[nH]1 259338139 573142300 /nfs/dbraw/zinc/14/23/00/573142300.db2.gz OYNLWKAFEICCDB-VIFPVBQESA-N 0 0 182.223 0.526 10 0 ACAERN [NH3+][C@@H]1CCCC[C@]12C[C@H]2C(=O)[O-] 258550207 573142301 /nfs/dbraw/zinc/14/23/01/573142301.db2.gz PGZKYECVWIFACK-LKEWCRSYSA-N 0 0 169.224 0.979 10 0 ACAERN Cc1ccncc1[C@@](C)([NH3+])C(=O)[O-] 104664662 573142318 /nfs/dbraw/zinc/14/23/18/573142318.db2.gz MAIYHODYHJEBKV-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN CCS[C@@H]1C=CC(C(N)=O)=CN1C 238289264 573142325 /nfs/dbraw/zinc/14/23/25/573142325.db2.gz QTRCGMGZQTVKDG-MRVPVSSYSA-N 0 0 198.291 0.936 10 0 ACAERN CC[C@H](CO)CCCO 114932714 573142360 /nfs/dbraw/zinc/14/23/60/573142360.db2.gz DEPDXIXAMMDTBV-ZETCQYMHSA-N 0 0 132.203 0.777 10 0 ACAERN Cc1cc(C(N)=S)cc(N)n1 114908793 573142466 /nfs/dbraw/zinc/14/24/66/573142466.db2.gz PDBJLYLKOIOSIA-UHFFFAOYSA-N 0 0 167.237 0.606 10 0 ACAERN CN(C)C(=O)N(C)C[C@@H](O)C1CC1 308276921 573142380 /nfs/dbraw/zinc/14/23/80/573142380.db2.gz WBIIWDIMRUJKMR-MRVPVSSYSA-N 0 0 186.255 0.371 10 0 ACAERN CCc1nn(C)c2nc(C[NH3+])ccc12 238289033 573142383 /nfs/dbraw/zinc/14/23/83/573142383.db2.gz XUEMAWBDQXBLLY-UHFFFAOYSA-N 0 0 190.250 0.989 10 0 ACAERN CC(=O)[C@@H](N)c1ncccc1C 104665412 573142397 /nfs/dbraw/zinc/14/23/97/573142397.db2.gz IREBPXMDGXLPKH-MRVPVSSYSA-N 0 0 164.208 0.979 10 0 ACAERN CC(=O)N[C@@H](CO)c1ccc(C)o1 259341232 573142585 /nfs/dbraw/zinc/14/25/85/573142585.db2.gz PCMYRBRZDZVWDA-QMMMGPOBSA-N 0 0 183.207 0.758 10 0 ACAERN CC[C@@H](Nc1cccnn1)C(=O)OC 308503149 573143209 /nfs/dbraw/zinc/14/32/09/573143209.db2.gz XQXWKCDNYXHHPH-SSDOTTSWSA-N 0 0 195.222 0.840 10 0 ACAERN Cc1nc2n(n1)[C@@H](CO)CCC2 258549114 573142590 /nfs/dbraw/zinc/14/25/90/573142590.db2.gz SYAYBEFPFNXPMC-SSDOTTSWSA-N 0 0 167.212 0.456 10 0 ACAERN [NH3+]C1([C@H]2C[C@H]2C(=O)[O-])CC1 258548248 573142598 /nfs/dbraw/zinc/14/25/98/573142598.db2.gz PEFPZIQHDAIJDR-UHNVWZDZSA-N 0 0 141.170 0.198 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cc[nH]c(=O)c1 104665620 573142628 /nfs/dbraw/zinc/14/26/28/573142628.db2.gz XEXLCQHWUFTOTM-ZCFIWIBFSA-N 0 0 182.179 0.262 10 0 ACAERN NOCc1ccc(F)c(CO)c1 257956895 573142655 /nfs/dbraw/zinc/14/26/55/573142655.db2.gz GJARFWIQERUWCG-UHFFFAOYSA-N 0 0 171.171 0.708 10 0 ACAERN CNn1ncc2ccc(N)cc21 89197766 573142661 /nfs/dbraw/zinc/14/26/61/573142661.db2.gz KSBCECVRLBHITC-UHFFFAOYSA-N 0 0 162.196 0.792 10 0 ACAERN CC(C)=C(C)C(=O)OCCO 114919561 573142681 /nfs/dbraw/zinc/14/26/81/573142681.db2.gz AOIDYWIUVADOPM-UHFFFAOYSA-N 0 0 158.197 0.878 10 0 ACAERN Cc1nc(N)nc(-c2ncccn2)n1 82664150 573142689 /nfs/dbraw/zinc/14/26/89/573142689.db2.gz GNQNQNLEIZDPIM-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN COc1cccc([C@H](N)C(C)=O)n1 104665423 573142724 /nfs/dbraw/zinc/14/27/24/573142724.db2.gz MKJJKZCNXGXZMN-SECBINFHSA-N 0 0 180.207 0.679 10 0 ACAERN Cc1noc(NCC[S@](C)=O)n1 235720953 573142732 /nfs/dbraw/zinc/14/27/32/573142732.db2.gz MAJAGZPFEXOUIO-LBPRGKRZSA-N 0 0 189.240 0.168 10 0 ACAERN O=C1O[C@@H](CO)CC12CC2 258546022 573142757 /nfs/dbraw/zinc/14/27/57/573142757.db2.gz PBBALXGXBBWXGU-RXMQYKEDSA-N 0 0 142.154 0.074 10 0 ACAERN C[C@H](O)[C@H](F)[C@H]1CCCO1 258481532 573142802 /nfs/dbraw/zinc/14/28/02/573142802.db2.gz JDESISLOVUSHGB-XVMARJQXSA-N 0 0 148.177 0.884 10 0 ACAERN Cn1ncnc1CC1(O)CCC1 85754508 573142826 /nfs/dbraw/zinc/14/28/26/573142826.db2.gz YCEOPRSJSBOZSV-UHFFFAOYSA-N 0 0 167.212 0.273 10 0 ACAERN C[C@@H]1C[C@@H]1CN(C)C(N)=O 82648963 573142830 /nfs/dbraw/zinc/14/28/30/573142830.db2.gz TZIPJGFEIIBNON-PHDIDXHHSA-N 0 0 142.202 0.653 10 0 ACAERN CC(=O)[C@H](N)c1ccncc1 104665431 573142860 /nfs/dbraw/zinc/14/28/60/573142860.db2.gz OUOVHGVGNBTVOY-QMMMGPOBSA-N 0 0 150.181 0.670 10 0 ACAERN O=C1CC[C@H](CNCc2cocn2)N1 308503223 573142905 /nfs/dbraw/zinc/14/29/05/573142905.db2.gz BOEHURFFUNRPJQ-SSDOTTSWSA-N 0 0 195.222 0.043 10 0 ACAERN OC[C@H](c1ccccn1)C1COC1 258550563 573142912 /nfs/dbraw/zinc/14/29/12/573142912.db2.gz JDWYZASAWHAOKO-VIFPVBQESA-N 0 0 179.219 0.804 10 0 ACAERN Nc1ccc([C@H]2COCCN2)nc1 104663237 573142945 /nfs/dbraw/zinc/14/29/45/573142945.db2.gz MBWSUBVAUPDFKL-SECBINFHSA-N 0 0 179.223 0.325 10 0 ACAERN CCc1nc(N)nc(COC)n1 82664525 573142951 /nfs/dbraw/zinc/14/29/51/573142951.db2.gz AJOYVUJVDYKSIE-UHFFFAOYSA-N 0 0 168.200 0.163 10 0 ACAERN O=C1CC[C@@H](CNCc2cocn2)N1 308503224 573142973 /nfs/dbraw/zinc/14/29/73/573142973.db2.gz BOEHURFFUNRPJQ-ZETCQYMHSA-N 0 0 195.222 0.043 10 0 ACAERN CSCc1nc(C)nc(N)n1 82664211 573143044 /nfs/dbraw/zinc/14/30/44/573143044.db2.gz ZGCINOVVLXPOKC-UHFFFAOYSA-N 0 0 170.241 0.625 10 0 ACAERN CCc1nc2n(n1)[C@H](CO)CCC2 258545891 573143078 /nfs/dbraw/zinc/14/30/78/573143078.db2.gz SVFFDEWJMBBQAT-ZETCQYMHSA-N 0 0 181.239 0.710 10 0 ACAERN CN(C)c1ncc2c(n1)CCC(=O)C2 238290865 573143117 /nfs/dbraw/zinc/14/31/17/573143117.db2.gz GXTZLJHMNNIJSD-UHFFFAOYSA-N 0 0 191.234 0.600 10 0 ACAERN CN(C)C(=O)N(C)C[C@H](O)C1CC1 308276923 573143133 /nfs/dbraw/zinc/14/31/33/573143133.db2.gz WBIIWDIMRUJKMR-QMMMGPOBSA-N 0 0 186.255 0.371 10 0 ACAERN CCSCCCNCC(=O)OC 128838267 573143160 /nfs/dbraw/zinc/14/31/60/573143160.db2.gz RDKSKIZFPFJQBP-UHFFFAOYSA-N 0 0 191.296 0.892 10 0 ACAERN C[NH+](C)[C@@H]1COC[C@@H]1CC(=O)[O-] 238290495 573143261 /nfs/dbraw/zinc/14/32/61/573143261.db2.gz ZELOKDIJSYYGQA-NKWVEPMBSA-N 0 0 173.212 0.038 10 0 ACAERN CC(=O)[C@H](N)c1ncccc1C 104665416 573143298 /nfs/dbraw/zinc/14/32/98/573143298.db2.gz IREBPXMDGXLPKH-QMMMGPOBSA-N 0 0 164.208 0.979 10 0 ACAERN [NH3+][C@@H]1CC[C@@]2(C[C@@H]2C(=O)[O-])C1 258545658 573143331 /nfs/dbraw/zinc/14/33/31/573143331.db2.gz OXLTWWHTJZSAIK-JKMUOGBPSA-N 0 0 155.197 0.589 10 0 ACAERN CNC(=O)CN1CCCC[C@@H]1C(C)=O 82645148 573143374 /nfs/dbraw/zinc/14/33/74/573143374.db2.gz NBLVJHUROHHNCY-SECBINFHSA-N 0 0 198.266 0.176 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ccc(=O)[nH]c1 104665021 573143386 /nfs/dbraw/zinc/14/33/86/573143386.db2.gz XMMIAPDTLRFLED-LURJTMIESA-N 0 0 182.179 0.262 10 0 ACAERN CC(C)CCC(=O)Nn1cnnc1N 308507989 573143401 /nfs/dbraw/zinc/14/34/01/573143401.db2.gz JNLNTZWQIIUVNS-UHFFFAOYSA-N 0 0 197.242 0.367 10 0 ACAERN O=C([O-])c1cc([C@H]2CC[NH2+]2)ccn1 104663781 573143406 /nfs/dbraw/zinc/14/34/06/573143406.db2.gz WYNCDGQNUWBBJD-SSDOTTSWSA-N 0 0 178.191 0.814 10 0 ACAERN COC(=O)c1cccn1-c1cn[nH]c1 259346158 573143469 /nfs/dbraw/zinc/14/34/69/573143469.db2.gz FRGQQOOPZUDPGL-UHFFFAOYSA-N 0 0 191.190 0.987 10 0 ACAERN CN(C(N)=O)C1CCC1 114938186 573143487 /nfs/dbraw/zinc/14/34/87/573143487.db2.gz MHEUZZGUAXGENV-UHFFFAOYSA-N 0 0 128.175 0.549 10 0 ACAERN COC(=O)C=C1NCC[C@@H]1C 209465806 573143497 /nfs/dbraw/zinc/14/34/97/573143497.db2.gz YXTVLISSTLIGAF-YXXZKMSWSA-N 0 0 155.197 0.673 10 0 ACAERN CC(=O)[C@@H](N)c1cccnc1F 104664236 573143525 /nfs/dbraw/zinc/14/35/25/573143525.db2.gz XRAAIBVISQSSHX-SSDOTTSWSA-N 0 0 168.171 0.810 10 0 ACAERN COC(C)(C)CNC(=O)C1COC1 308276942 573143536 /nfs/dbraw/zinc/14/35/36/573143536.db2.gz WBTDMKHMTFYDRL-UHFFFAOYSA-N 0 0 187.239 0.174 10 0 ACAERN [NH3+][C@@H]1CC[C@]2(C1)C[C@H]2C(=O)[O-] 258545646 573143540 /nfs/dbraw/zinc/14/35/40/573143540.db2.gz OXLTWWHTJZSAIK-CHKWXVPMSA-N 0 0 155.197 0.589 10 0 ACAERN Cc1cnc(Cl)nc1OCCO 85786384 573143561 /nfs/dbraw/zinc/14/35/61/573143561.db2.gz JUIVHKRQZAZETF-UHFFFAOYSA-N 0 0 188.614 0.810 10 0 ACAERN Nc1ccc([C@@H]([NH3+])CC(=O)[O-])cn1 104664278 573144382 /nfs/dbraw/zinc/14/43/82/573144382.db2.gz TWIIAARJRCZQFG-LURJTMIESA-N 0 0 181.195 0.138 10 0 ACAERN CN[C@H](N)c1ccc(OC)cc1OC 259343000 573143583 /nfs/dbraw/zinc/14/35/83/573143583.db2.gz LPBXAQNGTSAUIR-JTQLQIEISA-N 0 0 196.250 0.881 10 0 ACAERN CC[C@@H]1OC(=O)[C@H](O)[C@@H]1C 238290169 573143592 /nfs/dbraw/zinc/14/35/92/573143592.db2.gz WSCAAQTYXVAFND-NGJCXOISSA-N 0 0 144.170 0.319 10 0 ACAERN Nc1ncnc(C[C@@H]2CCCO2)n1 82664315 573144410 /nfs/dbraw/zinc/14/44/10/573144410.db2.gz GODNSMCMXSTBPO-LURJTMIESA-N 0 0 180.211 0.175 10 0 ACAERN Cc1nc(N)ccc1[C@@H]([NH3+])C(=O)[O-] 104664962 573143617 /nfs/dbraw/zinc/14/36/17/573143617.db2.gz QEYDSVQNTFZODM-SSDOTTSWSA-N 0 0 181.195 0.057 10 0 ACAERN CC[C@H](C)[C@@H](C)C(=O)NC(N)=O 238290605 573143620 /nfs/dbraw/zinc/14/36/20/573143620.db2.gz YRTOKHZJABIGEQ-NTSWFWBYSA-N 0 0 172.228 0.864 10 0 ACAERN CC[N@H+](C)CC(=O)N(C)CC1CC1 308502889 573143626 /nfs/dbraw/zinc/14/36/26/573143626.db2.gz XSJAKPSPCAEROG-UHFFFAOYSA-N 0 0 184.283 0.807 10 0 ACAERN C[NH2+][C@@H](/C=C/C(=O)[O-])C(C)C 259344181 573143658 /nfs/dbraw/zinc/14/36/58/573143658.db2.gz KMOMEXFIOOOCDH-KPJROHGDSA-N 0 0 157.213 0.871 10 0 ACAERN Nc1ncnc(-c2ccco2)n1 82664340 573143698 /nfs/dbraw/zinc/14/36/98/573143698.db2.gz CNKSPZRPOORNRY-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1cccc([C@H]([NH3+])CC(=O)[O-])n1 104664429 573143716 /nfs/dbraw/zinc/14/37/16/573143716.db2.gz SUTHQJCIDWXGBM-RXMQYKEDSA-N 0 0 181.195 0.138 10 0 ACAERN CNn1ncc2cccc(N)c21 89200806 573143721 /nfs/dbraw/zinc/14/37/21/573143721.db2.gz RATXPDGOJJGLCF-UHFFFAOYSA-N 0 0 162.196 0.792 10 0 ACAERN [NH3+][C@@H]1CC[C@@]2(C1)C[C@H]2C(=O)[O-] 258545650 573143738 /nfs/dbraw/zinc/14/37/38/573143738.db2.gz OXLTWWHTJZSAIK-GKROBHDKSA-N 0 0 155.197 0.589 10 0 ACAERN CC/C=C(\C)C(=O)N[C@@H]1C[C@H]1CO 308503526 573143756 /nfs/dbraw/zinc/14/37/56/573143756.db2.gz YBAQENJBWDBYKF-UFVYQPJESA-N 0 0 183.251 0.840 10 0 ACAERN Cn1nccc1C1(O)CCC1 85754416 573143763 /nfs/dbraw/zinc/14/37/63/573143763.db2.gz FSXBZZSMMJPBSE-UHFFFAOYSA-N 0 0 152.197 0.792 10 0 ACAERN NCC(F)(F)C1(O)CCCC1 258537577 573143766 /nfs/dbraw/zinc/14/37/66/573143766.db2.gz ODDQICSUOZZURS-UHFFFAOYSA-N 0 0 165.183 0.886 10 0 ACAERN Cc1ccnc(-c2ncnc(N)n2)c1 82664280 573143806 /nfs/dbraw/zinc/14/38/06/573143806.db2.gz IGTNVOMLIFKPOM-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN [NH3+]C1([C@@H]2C[C@@H]2C(=O)[O-])CC1 258548220 573143840 /nfs/dbraw/zinc/14/38/40/573143840.db2.gz PEFPZIQHDAIJDR-CRCLSJGQSA-N 0 0 141.170 0.198 10 0 ACAERN Nc1ncc(-n2ccnc2)cc1C=O 114985380 573143886 /nfs/dbraw/zinc/14/38/86/573143886.db2.gz NJEQBYLYROICBE-UHFFFAOYSA-N 0 0 188.190 0.662 10 0 ACAERN COCC(=O)c1ncn(CC2CC2)n1 714829745 573143901 /nfs/dbraw/zinc/14/39/01/573143901.db2.gz OIXADXITYUXVAX-UHFFFAOYSA-N 0 0 195.222 0.517 10 0 ACAERN CC/C=C(/C)C(=O)N[C@@H]1C[C@@H]1CO 308503525 573143918 /nfs/dbraw/zinc/14/39/18/573143918.db2.gz YBAQENJBWDBYKF-QNVIJMGISA-N 0 0 183.251 0.840 10 0 ACAERN NC(=O)C1(c2ccc(F)cc2)COC1 258547263 573143928 /nfs/dbraw/zinc/14/39/28/573143928.db2.gz KHDRPQCELQRGRD-UHFFFAOYSA-N 0 0 195.193 0.579 10 0 ACAERN Cc1cccc(-c2ncnc(N)n2)n1 82664404 573143940 /nfs/dbraw/zinc/14/39/40/573143940.db2.gz CQIDLADXGBPQAJ-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Nc1ncnc(N2CCCCCC2)n1 82664271 573144455 /nfs/dbraw/zinc/14/44/55/573144455.db2.gz ILMWPCOMSIKRRL-UHFFFAOYSA-N 0 0 193.254 0.834 10 0 ACAERN C[C@@H]1C[C@H]1CN(C)C(N)=S 82648889 573143977 /nfs/dbraw/zinc/14/39/77/573143977.db2.gz MVAAKYFOYURYQY-RITPCOANSA-N 0 0 158.270 0.818 10 0 ACAERN Nc1ncnc(Cc2cccnc2)n1 82664285 573143984 /nfs/dbraw/zinc/14/39/84/573143984.db2.gz YGLHLXSBWKRZKB-UHFFFAOYSA-N 0 0 187.206 0.440 10 0 ACAERN CC(C)(C)[C@](C)(O)CON 258545927 573145161 /nfs/dbraw/zinc/14/51/61/573145161.db2.gz PATIJQPTMNKAMC-SSDOTTSWSA-N 0 0 147.218 0.674 10 0 ACAERN CNC(=O)CN1CCCC[C@H]1C(C)=O 82645147 573144040 /nfs/dbraw/zinc/14/40/40/573144040.db2.gz NBLVJHUROHHNCY-VIFPVBQESA-N 0 0 198.266 0.176 10 0 ACAERN CC(=O)Nc1scnc1N 258545741 573144047 /nfs/dbraw/zinc/14/40/47/573144047.db2.gz OYUQMJNGZPQPJA-UHFFFAOYSA-N 0 0 157.198 0.684 10 0 ACAERN C[C@@H]1C[C@H]1CN(C)C(N)=O 82648965 573144060 /nfs/dbraw/zinc/14/40/60/573144060.db2.gz TZIPJGFEIIBNON-RITPCOANSA-N 0 0 142.202 0.653 10 0 ACAERN OCc1ncc2cccc(O)n12 258548140 573144097 /nfs/dbraw/zinc/14/40/97/573144097.db2.gz PDTHEDKAWPXMQX-UHFFFAOYSA-N 0 0 164.164 0.532 10 0 ACAERN Nc1ncnc(-c2cccnc2)n1 82664242 573144104 /nfs/dbraw/zinc/14/41/04/573144104.db2.gz CNEJSELUJNHHRC-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CC[C@H](C)[C@@H](C(C)=O)C(N)=O 238290531 573144111 /nfs/dbraw/zinc/14/41/11/573144111.db2.gz SDCBNWSXMYIJOG-FSPLSTOPSA-N 0 0 157.213 0.723 10 0 ACAERN COCC[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1 258481151 573144115 /nfs/dbraw/zinc/14/41/15/573144115.db2.gz IOQPIBPLUSQBOV-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(F)nc1 104664205 573144120 /nfs/dbraw/zinc/14/41/20/573144120.db2.gz SHWPGDRRWLOIPE-MRVPVSSYSA-N 0 0 168.171 0.810 10 0 ACAERN Cc1nc(N)nc(-c2cnccn2)n1 82664193 573144133 /nfs/dbraw/zinc/14/41/33/573144133.db2.gz HNSCMGFXSPQOKM-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN C[C@@H]([NH3+])c1ccnc(C(=O)[O-])c1 104663750 573144154 /nfs/dbraw/zinc/14/41/54/573144154.db2.gz ABBFHKAXTUPXQQ-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cccnc1F 104665653 573144261 /nfs/dbraw/zinc/14/42/61/573144261.db2.gz QXQUFWGOWUVMPW-ZCFIWIBFSA-N 0 0 184.170 0.695 10 0 ACAERN CC(=O)[C@@H](N)c1ccc[nH]1 104664218 573144272 /nfs/dbraw/zinc/14/42/72/573144272.db2.gz QWRNCVDMQOXKMU-SSDOTTSWSA-N 0 0 138.170 0.604 10 0 ACAERN CC(C)[C@]([NH3+])(C(=O)[O-])[C@H](C)F 258550180 573144274 /nfs/dbraw/zinc/14/42/74/573144274.db2.gz PGZJLRKIDOWKAB-CAHLUQPWSA-N 0 0 163.192 0.783 10 0 ACAERN Nc1ncnc(CC(F)(F)F)n1 82664439 573144292 /nfs/dbraw/zinc/14/42/92/573144292.db2.gz LEXHRWPQNQLTNZ-UHFFFAOYSA-N 0 0 178.117 0.559 10 0 ACAERN C[NH+](C)[C@@H]1COC[C@H]1CC(=O)[O-] 238290560 573144322 /nfs/dbraw/zinc/14/43/22/573144322.db2.gz ZELOKDIJSYYGQA-RNFRBKRXSA-N 0 0 173.212 0.038 10 0 ACAERN Cc1cccnc1[C@@](C)([NH3+])C(=O)[O-] 104663167 573144331 /nfs/dbraw/zinc/14/43/31/573144331.db2.gz KRKISVJFIYXUPG-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN O=C1OC[C@@H]2C[C@H](F)C[C@@H]12 258537585 573144360 /nfs/dbraw/zinc/14/43/60/573144360.db2.gz ODGDFVTXSUWLEF-HCWXCVPCSA-N 0 0 144.145 0.908 10 0 ACAERN O=C(NCCNc1cn[nH]c1)C1CC1 308502797 573144362 /nfs/dbraw/zinc/14/43/62/573144362.db2.gz BFMVCVVAFZTZQI-UHFFFAOYSA-N 0 0 194.238 0.348 10 0 ACAERN Nc1cnccc1[C@@H]([NH3+])CC(=O)[O-] 104663821 573144471 /nfs/dbraw/zinc/14/44/71/573144471.db2.gz KWLUSUMYKPGTLL-LURJTMIESA-N 0 0 181.195 0.138 10 0 ACAERN CCC1(CC(=O)OC)COC1 258549610 573144849 /nfs/dbraw/zinc/14/48/49/573144849.db2.gz KOKDLJXSZWUPES-UHFFFAOYSA-N 0 0 158.197 0.976 10 0 ACAERN CN(C)Cc1nnc2cccc(N)n12 258537560 573144506 /nfs/dbraw/zinc/14/45/06/573144506.db2.gz NGCIIJPEYVYSDF-UHFFFAOYSA-N 0 0 191.238 0.373 10 0 ACAERN CC(=O)[C@H](N)c1ccc(N)c(F)c1 104664155 573144510 /nfs/dbraw/zinc/14/45/10/573144510.db2.gz UCCKOJNFGMYCQZ-VIFPVBQESA-N 0 0 182.198 0.997 10 0 ACAERN CCC[C@@H](O)CCc1cnnn1C 128913862 573144512 /nfs/dbraw/zinc/14/45/12/573144512.db2.gz MOZRGDZNHCQTRF-SECBINFHSA-N 0 0 183.255 0.909 10 0 ACAERN CNc1cnnc(-c2cc[nH]c2)n1 259343464 573144516 /nfs/dbraw/zinc/14/45/16/573144516.db2.gz VIIZIDKEUHUVAC-UHFFFAOYSA-N 0 0 175.195 0.908 10 0 ACAERN CN(CCCCO)C(=O)C(C)(C)F 308503504 573144542 /nfs/dbraw/zinc/14/45/42/573144542.db2.gz YAKZBKNLPGOLBX-UHFFFAOYSA-N 0 0 191.246 0.965 10 0 ACAERN CC(=O)[C@@H](N)c1cncc(O)c1 104662890 573144556 /nfs/dbraw/zinc/14/45/56/573144556.db2.gz UJIWCVUQCBLNGV-MRVPVSSYSA-N 0 0 166.180 0.376 10 0 ACAERN c1[nH]cc2c1OCO2 114964785 573144559 /nfs/dbraw/zinc/14/45/59/573144559.db2.gz UMJJLMWBCBJEBL-UHFFFAOYSA-N 0 0 111.100 0.743 10 0 ACAERN CC(=O)OC[C@H]1C[C@@H]1CO 197003214 573144591 /nfs/dbraw/zinc/14/45/91/573144591.db2.gz WQSPCCCSJFSVPD-RNFRBKRXSA-N 0 0 144.170 0.178 10 0 ACAERN [NH3+][C@@H]1CCCC[C@]12C[C@@H]2C(=O)[O-] 258550221 573144594 /nfs/dbraw/zinc/14/45/94/573144594.db2.gz PGZKYECVWIFACK-ZXFLCMHBSA-N 0 0 169.224 0.979 10 0 ACAERN [NH3+][C@@H]1CC[C@]2(C[C@@H]2C(=O)[O-])C1 258545642 573144600 /nfs/dbraw/zinc/14/46/00/573144600.db2.gz OXLTWWHTJZSAIK-ATRFCDNQSA-N 0 0 155.197 0.589 10 0 ACAERN CC(=O)N1CC[C@@H](c2nnc(C)o2)C1 212275790 573144615 /nfs/dbraw/zinc/14/46/15/573144615.db2.gz KZTHDIPPSZXJSR-MRVPVSSYSA-N 0 0 195.222 0.714 10 0 ACAERN CCSCCNCC(=O)OC 128838480 573144633 /nfs/dbraw/zinc/14/46/33/573144633.db2.gz DGBFDCMSCUCKAM-UHFFFAOYSA-N 0 0 177.269 0.502 10 0 ACAERN CC(=O)OC[C@@H]1C[C@H]1CO 197003222 573144637 /nfs/dbraw/zinc/14/46/37/573144637.db2.gz WQSPCCCSJFSVPD-BQBZGAKWSA-N 0 0 144.170 0.178 10 0 ACAERN Cc1cccnc1-c1ncnc(N)n1 82664295 573144639 /nfs/dbraw/zinc/14/46/39/573144639.db2.gz ZPMBGXFKUQEJOW-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CCOc1c[nH]cc(N)c1=O 258548554 573144649 /nfs/dbraw/zinc/14/46/49/573144649.db2.gz PFMGLSRJTQIBCK-UHFFFAOYSA-N 0 0 154.169 0.768 10 0 ACAERN CON(C)CCCc1nnc(C)o1 308503100 573144663 /nfs/dbraw/zinc/14/46/63/573144663.db2.gz XWVKNSACESANRU-UHFFFAOYSA-N 0 0 185.227 0.804 10 0 ACAERN CN(C)c1ncc2[nH]c(=S)[nH]c2n1 238290945 573144722 /nfs/dbraw/zinc/14/47/22/573144722.db2.gz JSEQKKZRIOUPNK-UHFFFAOYSA-N 0 0 195.251 0.708 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)C(N)=S 82648888 573144735 /nfs/dbraw/zinc/14/47/35/573144735.db2.gz MVAAKYFOYURYQY-NTSWFWBYSA-N 0 0 158.270 0.818 10 0 ACAERN Fc1cnc(Cl)nc1-n1cncn1 85786142 573144771 /nfs/dbraw/zinc/14/47/71/573144771.db2.gz NHSTXDBGDFXGNW-UHFFFAOYSA-N 0 0 199.576 0.850 10 0 ACAERN CN(C)[C@@H]1CNCc2n[nH]cc21 238290347 573144834 /nfs/dbraw/zinc/14/48/34/573144834.db2.gz FGSWWDDLNQAZHQ-MRVPVSSYSA-N 0 0 166.228 0.116 10 0 ACAERN CC/C=C(/C)C(=O)N[C@@H]1C[C@H]1CO 308503524 573144847 /nfs/dbraw/zinc/14/48/47/573144847.db2.gz YBAQENJBWDBYKF-JYUDYDOHSA-N 0 0 183.251 0.840 10 0 ACAERN Cc1nc2[nH]c(N(C)C)nc2c(=O)[nH]1 238289974 573144865 /nfs/dbraw/zinc/14/48/65/573144865.db2.gz JJUXSTNXERCCHW-UHFFFAOYSA-N 0 0 193.210 0.021 10 0 ACAERN COCC[C@@H]1CC[NH2+][C@H](C(=O)[O-])C1 258481158 573144876 /nfs/dbraw/zinc/14/48/76/573144876.db2.gz IOQPIBPLUSQBOV-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 ACAERN Cc1ccnc([C@](C)([NH3+])C(=O)[O-])c1 104663288 573144909 /nfs/dbraw/zinc/14/49/09/573144909.db2.gz URITXGMGJHCPML-VIFPVBQESA-N 0 0 180.207 0.649 10 0 ACAERN CCSCCN[C@@H](C)C(=O)OC 128910645 573144966 /nfs/dbraw/zinc/14/49/66/573144966.db2.gz QEOXCUOCHBSIFM-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(N)c(F)c1 104664159 573145024 /nfs/dbraw/zinc/14/50/24/573145024.db2.gz UCCKOJNFGMYCQZ-SECBINFHSA-N 0 0 182.198 0.997 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])C1CCC1 259346021 573145055 /nfs/dbraw/zinc/14/50/55/573145055.db2.gz LUNBKERAKYDRHE-CAHLUQPWSA-N 0 0 157.213 0.835 10 0 ACAERN CC(C)[C@]([NH3+])(C(=O)[O-])[C@@H](C)F 258550189 573145127 /nfs/dbraw/zinc/14/51/27/573145127.db2.gz PGZJLRKIDOWKAB-IYSWYEEDSA-N 0 0 163.192 0.783 10 0 ACAERN CC(=O)[C@H](N)c1cncc(O)c1 104662885 573145136 /nfs/dbraw/zinc/14/51/36/573145136.db2.gz UJIWCVUQCBLNGV-QMMMGPOBSA-N 0 0 166.180 0.376 10 0 ACAERN C[NH+](C)[C@@H]1C[C@H](O)CC[C@@H]1C(=O)[O-] 238291094 573145138 /nfs/dbraw/zinc/14/51/38/573145138.db2.gz DPTAJYOYPMTBKG-GJMOJQLCSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H](CC(F)F)CS(N)(=O)=O 688716049 573145167 /nfs/dbraw/zinc/14/51/67/573145167.db2.gz RUTLWCNRFSQSFJ-BYPYZUCNSA-N 0 0 187.211 0.566 10 0 ACAERN CC[C@@H](O)CCCS(=O)(=O)CC 49852232 573145208 /nfs/dbraw/zinc/14/52/08/573145208.db2.gz RJXNTTHAGWQQOG-MRVPVSSYSA-N 0 0 194.296 0.972 10 0 ACAERN OCC12CCN(CC1)C[C@H]2F 258537669 573145271 /nfs/dbraw/zinc/14/52/71/573145271.db2.gz OEBKVTXHKUYIAQ-SSDOTTSWSA-N 0 0 159.204 0.413 10 0 ACAERN C[C@H]([NH3+])c1ccc(C(=O)[O-])nc1 104664071 573145275 /nfs/dbraw/zinc/14/52/75/573145275.db2.gz HRRSCPVHCRPVLI-YFKPBYRVSA-N 0 0 166.180 0.800 10 0 ACAERN C[N@@H+]1CCC[C@]1(CO)c1cccnc1 114939981 573145281 /nfs/dbraw/zinc/14/52/81/573145281.db2.gz SJLNCDCWHAGZSK-NSHDSACASA-N 0 0 192.262 0.995 10 0 ACAERN CC(=O)OC[C@@H]1C[C@@H]1CO 197003205 573145287 /nfs/dbraw/zinc/14/52/87/573145287.db2.gz WQSPCCCSJFSVPD-RQJHMYQMSA-N 0 0 144.170 0.178 10 0 ACAERN C[C@@]1(CC(=O)[O-])CC[NH2+]C1 259346246 573145303 /nfs/dbraw/zinc/14/53/03/573145303.db2.gz PGRDLAWOKXWIPP-ZETCQYMHSA-N 0 0 143.186 0.461 10 0 ACAERN C/C=C/C(=O)N1C[C@@H]2CC[C@H](C1)O2 85789380 573145352 /nfs/dbraw/zinc/14/53/52/573145352.db2.gz XIQBTBMGORQGMH-MMCMULPCSA-N 0 0 181.235 0.952 10 0 ACAERN Nc1ncnc(Cc2ccncc2)n1 82664458 573145354 /nfs/dbraw/zinc/14/53/54/573145354.db2.gz CCZWRDLBTMAISK-UHFFFAOYSA-N 0 0 187.206 0.440 10 0 ACAERN NC(=O)n1cc2ccccc2n1 114944767 573145357 /nfs/dbraw/zinc/14/53/57/573145357.db2.gz PWQGFJMJIWRLFW-UHFFFAOYSA-N 0 0 161.164 0.963 10 0 ACAERN COCC[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1 258481153 573145358 /nfs/dbraw/zinc/14/53/58/573145358.db2.gz IOQPIBPLUSQBOV-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN Cc1nc(N)nc(C[C@@H]2CCCO2)n1 82664111 573145361 /nfs/dbraw/zinc/14/53/61/573145361.db2.gz JJQRBXDRYUBOCV-ZETCQYMHSA-N 0 0 194.238 0.484 10 0 ACAERN Fc1cncc([C@@H]2COCCN2)c1 104664553 573145406 /nfs/dbraw/zinc/14/54/06/573145406.db2.gz TVBWRUJXUNQRCD-VIFPVBQESA-N 0 0 182.198 0.882 10 0 ACAERN COC(=O)COC(=O)C(C)(C)OC 308503007 573145461 /nfs/dbraw/zinc/14/54/61/573145461.db2.gz XVGNCXDDMPRAJC-UHFFFAOYSA-N 0 0 190.195 0.128 10 0 ACAERN CC(=O)[C@H](N)c1ccc[nH]c1=S 104665463 573145465 /nfs/dbraw/zinc/14/54/65/573145465.db2.gz XUAMNITVYKVAAR-ZETCQYMHSA-N 0 0 182.248 0.959 10 0 ACAERN CCOCC[C@H](NN)c1cnn(C)c1 128940996 573145492 /nfs/dbraw/zinc/14/54/92/573145492.db2.gz SCUKVWCTICIEKD-VIFPVBQESA-N 0 0 198.270 0.351 10 0 ACAERN CC(=O)[C@@H](N)c1cccc(C)n1 104664180 573145513 /nfs/dbraw/zinc/14/55/13/573145513.db2.gz GDRZVZPCALAVCX-SECBINFHSA-N 0 0 164.208 0.979 10 0 ACAERN CC[C@](C)(O)C(=O)[C@@H](C)OC 238290110 573145559 /nfs/dbraw/zinc/14/55/59/573145559.db2.gz KFIMOYZVZBGDSJ-SVRRBLITSA-N 0 0 160.213 0.751 10 0 ACAERN CC(=O)[C@H](N)c1cc(F)ccc1N 104664144 573145588 /nfs/dbraw/zinc/14/55/88/573145588.db2.gz ZWDUBAOMSMZIND-VIFPVBQESA-N 0 0 182.198 0.997 10 0 ACAERN CC[C@@H](C)c1ncnc(N)n1 82664235 573145636 /nfs/dbraw/zinc/14/56/36/573145636.db2.gz FMDZMFXPYWLMHZ-RXMQYKEDSA-N 0 0 152.201 0.967 10 0 ACAERN CN(N)C1=NOCc2ccc(N)cc21 238290039 573145675 /nfs/dbraw/zinc/14/56/75/573145675.db2.gz QSYYDSKNJGMJJZ-UHFFFAOYSA-N 0 0 192.222 0.266 10 0 ACAERN CC[C@@H](O)CCCS(C)(=O)=O 49852226 573145688 /nfs/dbraw/zinc/14/56/88/573145688.db2.gz ZPNRVKZEZRJERC-SSDOTTSWSA-N 0 0 180.269 0.582 10 0 ACAERN Nc1oncc1[C@H]1CCOC1 258541330 573145690 /nfs/dbraw/zinc/14/56/90/573145690.db2.gz OKTXSGMEEJCIIM-YFKPBYRVSA-N 0 0 154.169 0.761 10 0 ACAERN CCc1nsnc1CO 258550747 573145716 /nfs/dbraw/zinc/14/57/16/573145716.db2.gz PIJWNRPBZTUFQM-UHFFFAOYSA-N 0 0 144.199 0.593 10 0 ACAERN CCc1nnc2n1CCC(=O)CC2 238291166 573145756 /nfs/dbraw/zinc/14/57/56/573145756.db2.gz CHPNGSQNJZOKSU-UHFFFAOYSA-N 0 0 179.223 0.746 10 0 ACAERN CC(=O)[C@H](N)c1ccc(CO)o1 104662898 573145762 /nfs/dbraw/zinc/14/57/62/573145762.db2.gz GYXMVCWVODULIO-QMMMGPOBSA-N 0 0 169.180 0.361 10 0 ACAERN COCc1nnc2cc(N)ccn12 258551561 573145773 /nfs/dbraw/zinc/14/57/73/573145773.db2.gz OMSZAPORUSSAOH-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN Cc1nnc(-c2cccnc2)c(N)n1 259343578 573145796 /nfs/dbraw/zinc/14/57/96/573145796.db2.gz VMZSMKIHNFMLJC-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CC[C@](C)(O)C(=O)C[C@H](C)O 238290052 573145876 /nfs/dbraw/zinc/14/58/76/573145876.db2.gz ZZUGBQNMBGUQLU-XPUUQOCRSA-N 0 0 160.213 0.487 10 0 ACAERN CC(C)Cc1ncnc(N)n1 82664391 573146579 /nfs/dbraw/zinc/14/65/79/573146579.db2.gz XHUVARSQZBFRDO-UHFFFAOYSA-N 0 0 152.201 0.652 10 0 ACAERN CCO[C@H](CO)C[C@H](C)O 238289941 573145900 /nfs/dbraw/zinc/14/59/00/573145900.db2.gz YTBTVQRKOXWILL-BQBZGAKWSA-N 0 0 148.202 0.155 10 0 ACAERN COc1cccc([C@@H](N)C(C)=O)n1 104665420 573145928 /nfs/dbraw/zinc/14/59/28/573145928.db2.gz MKJJKZCNXGXZMN-VIFPVBQESA-N 0 0 180.207 0.679 10 0 ACAERN CCS[C@H](C(=O)[O-])C(C)(C)[NH3+] 238290403 573145973 /nfs/dbraw/zinc/14/59/73/573145973.db2.gz KTBZYVRCROEZQG-RXMQYKEDSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@]1(CC(=O)[O-])CC[NH2+]C1 259346244 573146007 /nfs/dbraw/zinc/14/60/07/573146007.db2.gz PGRDLAWOKXWIPP-SSDOTTSWSA-N 0 0 143.186 0.461 10 0 ACAERN C[C@H](O)[C@@H](F)[C@@H]1CCCO1 258481488 573146013 /nfs/dbraw/zinc/14/60/13/573146013.db2.gz JDESISLOVUSHGB-LYFYHCNISA-N 0 0 148.177 0.884 10 0 ACAERN O=C1OCC[C@@H]1NCCOCC1CC1 308503167 573146062 /nfs/dbraw/zinc/14/60/62/573146062.db2.gz BIIGVMKNMBUOLQ-VIFPVBQESA-N 0 0 199.250 0.318 10 0 ACAERN CC[C@@H]1OCC[C@@H]1NC(=O)OC 238290761 573146076 /nfs/dbraw/zinc/14/60/76/573146076.db2.gz CUVMAWNLQWMFLC-BQBZGAKWSA-N 0 0 173.212 0.910 10 0 ACAERN O=C1CCNN1CC1CCC1 258550894 573146103 /nfs/dbraw/zinc/14/61/03/573146103.db2.gz PJEKPJXNSPTBDB-UHFFFAOYSA-N 0 0 154.213 0.523 10 0 ACAERN CCc1occc1[C@@H]([NH3+])C(=O)[O-] 104664318 573146106 /nfs/dbraw/zinc/14/61/06/573146106.db2.gz XBSDRQPXMQCSTI-SSDOTTSWSA-N 0 0 169.180 0.926 10 0 ACAERN CC(=O)C1CCN([C@H](C)C(N)=O)CC1 82644850 573146115 /nfs/dbraw/zinc/14/61/15/573146115.db2.gz YCISNMMIUXZVBN-SSDOTTSWSA-N 0 0 198.266 0.161 10 0 ACAERN C[C@H](CC(F)F)CS(N)(=O)=O 688716050 573146151 /nfs/dbraw/zinc/14/61/51/573146151.db2.gz RUTLWCNRFSQSFJ-SCSAIBSYSA-N 0 0 187.211 0.566 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2[nH]ccc2n1 89221239 573146165 /nfs/dbraw/zinc/14/61/65/573146165.db2.gz KKOFDNHFXPTMNR-MRVPVSSYSA-N 0 0 191.190 0.647 10 0 ACAERN CC[C@](C)(O)C(=O)C[C@@H](C)O 238290021 573146220 /nfs/dbraw/zinc/14/62/20/573146220.db2.gz ZZUGBQNMBGUQLU-SVRRBLITSA-N 0 0 160.213 0.487 10 0 ACAERN OCCc1ccoc1CCO 114965928 573146242 /nfs/dbraw/zinc/14/62/42/573146242.db2.gz IGXAEZGHUPJLMO-UHFFFAOYSA-N 0 0 156.181 0.349 10 0 ACAERN CC(C)N(C)C(=O)COc1cn[nH]c1 308507892 573146279 /nfs/dbraw/zinc/14/62/79/573146279.db2.gz AQIWWUSPUCVFLP-UHFFFAOYSA-N 0 0 197.238 0.655 10 0 ACAERN O=S1(=O)CCC[C@H]1c1cccnn1 259343170 573146281 /nfs/dbraw/zinc/14/62/81/573146281.db2.gz FXVHGXUTQABQIY-QMMMGPOBSA-N 0 0 198.247 0.726 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(CO)o1 104662905 573146312 /nfs/dbraw/zinc/14/63/12/573146312.db2.gz GYXMVCWVODULIO-MRVPVSSYSA-N 0 0 169.180 0.361 10 0 ACAERN CC[C@@H]1OC(=O)[C@@H](CC)[C@@H]1O 238289996 573146324 /nfs/dbraw/zinc/14/63/24/573146324.db2.gz MPVXFWGVQVXSCK-ACZMJKKPSA-N 0 0 158.197 0.709 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)C(N)=O 82648964 573146325 /nfs/dbraw/zinc/14/63/25/573146325.db2.gz TZIPJGFEIIBNON-NTSWFWBYSA-N 0 0 142.202 0.653 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(O)cn1 104662852 573146327 /nfs/dbraw/zinc/14/63/27/573146327.db2.gz HDXIAFIUCPYJPF-MRVPVSSYSA-N 0 0 166.180 0.376 10 0 ACAERN COC(=O)c1ccc([C@@H](C)O)cn1 114975666 573146329 /nfs/dbraw/zinc/14/63/29/573146329.db2.gz VOAQPGSDZYDAHA-ZCFIWIBFSA-N 0 0 181.191 0.922 10 0 ACAERN CN(C)c1ncc2c(N)snc2n1 238290983 573146342 /nfs/dbraw/zinc/14/63/42/573146342.db2.gz RMBTXUUBRVVQEW-UHFFFAOYSA-N 0 0 195.251 0.735 10 0 ACAERN COC(=O)/C=C/C=C\N 211889093 573146346 /nfs/dbraw/zinc/14/63/46/573146346.db2.gz BDLXWTNMJUQNBK-HZDAAVBUSA-N 0 0 127.143 0.188 10 0 ACAERN O=Cc1ncc2cc(O)ccn12 258539232 573146359 /nfs/dbraw/zinc/14/63/59/573146359.db2.gz OHLIILOPOKREFX-UHFFFAOYSA-N 0 0 162.148 0.852 10 0 ACAERN CCC1=CC(=O)OC1 114960434 573146469 /nfs/dbraw/zinc/14/64/69/573146469.db2.gz BJKFTSQAYAXFKY-UHFFFAOYSA-N 0 0 112.128 0.880 10 0 ACAERN CCCC1([C@@H]([NH2+]C)C(=O)[O-])COC1 258551981 573146605 /nfs/dbraw/zinc/14/66/05/573146605.db2.gz KYAMFXQTUQYBBV-ZETCQYMHSA-N 0 0 187.239 0.476 10 0 ACAERN CONCC[S@@](=O)c1ccccc1 308502633 573147213 /nfs/dbraw/zinc/14/72/13/573147213.db2.gz XRLXUOUQNNYNFX-CYBMUJFWSA-N 0 0 199.275 0.945 10 0 ACAERN CC(=O)CN1C(=O)C[C@H](C)N1C 258552640 573147455 /nfs/dbraw/zinc/14/74/55/573147455.db2.gz POQUUJQNLGPVFZ-LURJTMIESA-N 0 0 170.212 0.043 10 0 ACAERN Nc1ncnc(C[C@H]2CCCO2)n1 82664319 573147075 /nfs/dbraw/zinc/14/70/75/573147075.db2.gz GODNSMCMXSTBPO-ZCFIWIBFSA-N 0 0 180.211 0.175 10 0 ACAERN CN1CCO[C@H]([C@H](O)C2CCCC2)C1 85793617 573147089 /nfs/dbraw/zinc/14/70/89/573147089.db2.gz ZPIVTGOCYLBHAU-WDEREUQCSA-N 0 0 199.294 0.868 10 0 ACAERN CC(=O)CN1C(=O)C[C@@H](C)N1C 258552643 573147095 /nfs/dbraw/zinc/14/70/95/573147095.db2.gz POQUUJQNLGPVFZ-ZCFIWIBFSA-N 0 0 170.212 0.043 10 0 ACAERN O=C1OCC[C@H]1NCCOCC1CC1 308503165 573147099 /nfs/dbraw/zinc/14/70/99/573147099.db2.gz BIIGVMKNMBUOLQ-SECBINFHSA-N 0 0 199.250 0.318 10 0 ACAERN Nc1cnccc1[C@H]([NH3+])CC(=O)[O-] 104663816 573147124 /nfs/dbraw/zinc/14/71/24/573147124.db2.gz KWLUSUMYKPGTLL-ZCFIWIBFSA-N 0 0 181.195 0.138 10 0 ACAERN CC[C@@H](O)[C@@H]1CN(C)CCO1 85793758 573147131 /nfs/dbraw/zinc/14/71/31/573147131.db2.gz MMDIKWIQBNYGAC-SFYZADRCSA-N 0 0 159.229 0.088 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])C1CCC1 259346029 573147134 /nfs/dbraw/zinc/14/71/34/573147134.db2.gz LUNBKERAKYDRHE-IYSWYEEDSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@]1(CC(=O)[O-])CCC[C@@H]1[NH3+] 258541517 573147136 /nfs/dbraw/zinc/14/71/36/573147136.db2.gz OMFOELVFGWFNHD-XPUUQOCRSA-N 0 0 157.213 0.979 10 0 ACAERN O=C([O-])c1cccc([C@H]2CC[NH2+]2)n1 104665267 573147181 /nfs/dbraw/zinc/14/71/81/573147181.db2.gz HCBRAFYWHLSNBQ-ZCFIWIBFSA-N 0 0 178.191 0.814 10 0 ACAERN CC[C@](C)(O)CN(C)C(N)=O 238290733 573147182 /nfs/dbraw/zinc/14/71/82/573147182.db2.gz PHJRUHZUNBLJCB-ZETCQYMHSA-N 0 0 160.217 0.158 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])C1CCC1 259346025 573147183 /nfs/dbraw/zinc/14/71/83/573147183.db2.gz LUNBKERAKYDRHE-FSPLSTOPSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@@H]1CN(C)C(N)=S 82648887 573147187 /nfs/dbraw/zinc/14/71/87/573147187.db2.gz MVAAKYFOYURYQY-PHDIDXHHSA-N 0 0 158.270 0.818 10 0 ACAERN Cc1ccnc(N)c1C(=O)CN(C)C 85792957 573147188 /nfs/dbraw/zinc/14/71/88/573147188.db2.gz BFDWMALMTYJUCY-UHFFFAOYSA-N 0 0 193.250 0.717 10 0 ACAERN CC(=O)[C@H](N)c1ccc(F)nc1 104664201 573147199 /nfs/dbraw/zinc/14/71/99/573147199.db2.gz SHWPGDRRWLOIPE-QMMMGPOBSA-N 0 0 168.171 0.810 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])c1cc(C)nn1C 107187553 573147220 /nfs/dbraw/zinc/14/72/20/573147220.db2.gz SADLIWIAWHJZQI-ZETCQYMHSA-N 0 0 197.238 0.464 10 0 ACAERN C[C@H]([NH3+])c1ccnc(C(=O)[O-])c1 104663747 573147230 /nfs/dbraw/zinc/14/72/30/573147230.db2.gz ABBFHKAXTUPXQQ-YFKPBYRVSA-N 0 0 166.180 0.800 10 0 ACAERN CN1CCO[C@H]([C@H](O)C(C)(C)C)C1 85793662 573147253 /nfs/dbraw/zinc/14/72/53/573147253.db2.gz VBJROCBJEXPXKU-IUCAKERBSA-N 0 0 187.283 0.724 10 0 ACAERN CC(C)C[C@](C)(CO)CON 258541381 573147255 /nfs/dbraw/zinc/14/72/55/573147255.db2.gz OLGKMWUMILHMOD-MRVPVSSYSA-N 0 0 161.245 0.921 10 0 ACAERN COC[C@@H](C)C(=O)Nn1cccc1 308287786 573147260 /nfs/dbraw/zinc/14/72/60/573147260.db2.gz CTJMDDGSRHFYKS-MRVPVSSYSA-N 0 0 182.223 0.841 10 0 ACAERN O=C([O-])c1cc([C@@H]2CC[NH2+]2)ccn1 104663776 573147263 /nfs/dbraw/zinc/14/72/63/573147263.db2.gz WYNCDGQNUWBBJD-ZETCQYMHSA-N 0 0 178.191 0.814 10 0 ACAERN C[C@H]([NH3+])c1c[nH]c(=O)c(C(=O)[O-])c1 104665028 573147285 /nfs/dbraw/zinc/14/72/85/573147285.db2.gz PYTGSDIOUGORSO-BYPYZUCNSA-N 0 0 182.179 0.505 10 0 ACAERN CCC(=O)OCCCn1cncn1 308288739 573147286 /nfs/dbraw/zinc/14/72/86/573147286.db2.gz FSGASDKXVBCJKE-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN Nc1cncc([C@@H]([NH3+])CC(=O)[O-])c1 104663670 573147350 /nfs/dbraw/zinc/14/73/50/573147350.db2.gz LIJWWPCIVAHSCF-ZETCQYMHSA-N 0 0 181.195 0.138 10 0 ACAERN CC(C)C[C@H](O)[C@H]1CN(C)CCO1 85793827 573147354 /nfs/dbraw/zinc/14/73/54/573147354.db2.gz USYXKRWAKUDVQP-VHSXEESVSA-N 0 0 187.283 0.724 10 0 ACAERN [NH3+][C@](CF)(C(=O)[O-])C1CC1 258541331 573147406 /nfs/dbraw/zinc/14/74/06/573147406.db2.gz OKYKFZIAVNHHDW-LURJTMIESA-N 0 0 147.149 0.148 10 0 ACAERN Cc1nc(N)nc(CC(F)(F)F)n1 82664181 573147416 /nfs/dbraw/zinc/14/74/16/573147416.db2.gz PEVUXCWIDAQEQG-UHFFFAOYSA-N 0 0 192.144 0.867 10 0 ACAERN CN1CCO[C@@H](C(=O)c2ccco2)C1 85792607 573147421 /nfs/dbraw/zinc/14/74/21/573147421.db2.gz WJMSVLZPGZLUBP-SECBINFHSA-N 0 0 195.218 0.793 10 0 ACAERN CO[C@H](C)CCn1cncc1CO 308288181 573147434 /nfs/dbraw/zinc/14/74/34/573147434.db2.gz APHIYUIYUAEOKU-MRVPVSSYSA-N 0 0 184.239 0.800 10 0 ACAERN CC[C@H]1N=C(CO)CO1 238290693 573147436 /nfs/dbraw/zinc/14/74/36/573147436.db2.gz GXOILZDBPCSNBB-LURJTMIESA-N 0 0 129.159 0.186 10 0 ACAERN CN(C)CC(=O)c1cncc(F)c1 85793054 573147485 /nfs/dbraw/zinc/14/74/85/573147485.db2.gz TUJTZWJSZVYADT-UHFFFAOYSA-N 0 0 182.198 0.965 10 0 ACAERN CC1(c2nnc(C=O)o2)CC1 259342619 573147547 /nfs/dbraw/zinc/14/75/47/573147547.db2.gz PEBXMUIGECWWBJ-UHFFFAOYSA-N 0 0 152.153 0.934 10 0 ACAERN CCc1cnnc([C@@H](C)NC)n1 258539245 573147529 /nfs/dbraw/zinc/14/75/29/573147529.db2.gz OHULFPHVARDEBY-ZCFIWIBFSA-N 0 0 166.228 0.714 10 0 ACAERN CCn1c(C)nc2noc(C(N)=O)c21 238290035 573147545 /nfs/dbraw/zinc/14/75/45/573147545.db2.gz RVLPQGREDIWZJD-UHFFFAOYSA-N 0 0 194.194 0.452 10 0 ACAERN CN(C)Cc1nc2cccc(N)n2n1 258541948 573147567 /nfs/dbraw/zinc/14/75/67/573147567.db2.gz NOPZCVIXWDHOPB-UHFFFAOYSA-N 0 0 191.238 0.373 10 0 ACAERN C/C=C\C(=O)OCc1ncnn1C 308287506 573147578 /nfs/dbraw/zinc/14/75/78/573147578.db2.gz FCODPYKDEOSNBA-ARJAWSKDSA-N 0 0 181.195 0.434 10 0 ACAERN CC(=O)Nc1cc[n+]([O-])c2cc[nH]c12 89221170 573147612 /nfs/dbraw/zinc/14/76/12/573147612.db2.gz GFJBNHDJJWFXRP-UHFFFAOYSA-N 0 0 191.190 0.760 10 0 ACAERN C/C=C\CN1CCN(C(C)=O)CC1 308288136 573147613 /nfs/dbraw/zinc/14/76/13/573147613.db2.gz FJMUAZWHAZQBDF-ARJAWSKDSA-N 0 0 182.267 0.727 10 0 ACAERN CN[C@@H](N)c1ccc(OC)cc1OC 259343003 573147623 /nfs/dbraw/zinc/14/76/23/573147623.db2.gz LPBXAQNGTSAUIR-SNVBAGLBSA-N 0 0 196.250 0.881 10 0 ACAERN Cc1nc(N)ccc1[C@H]([NH3+])C(=O)[O-] 104664958 573147629 /nfs/dbraw/zinc/14/76/29/573147629.db2.gz QEYDSVQNTFZODM-ZETCQYMHSA-N 0 0 181.195 0.057 10 0 ACAERN CC[C@@H]1OCCn2nc(N)nc21 238290874 573147636 /nfs/dbraw/zinc/14/76/36/573147636.db2.gz UTWGXICSOHFYSX-YFKPBYRVSA-N 0 0 168.200 0.342 10 0 ACAERN CC[C@H](O)CCCS(=O)(=O)CC 49852231 573147643 /nfs/dbraw/zinc/14/76/43/573147643.db2.gz RJXNTTHAGWQQOG-QMMMGPOBSA-N 0 0 194.296 0.972 10 0 ACAERN O=C(NCCCO)OCc1ccco1 258540822 573147595 /nfs/dbraw/zinc/14/75/95/573147595.db2.gz IEEQRJZFYRSDIF-UHFFFAOYSA-N 0 0 199.206 0.888 10 0 ACAERN CC(=O)[C@@H](N)c1ccncc1 104665435 573147740 /nfs/dbraw/zinc/14/77/40/573147740.db2.gz OUOVHGVGNBTVOY-MRVPVSSYSA-N 0 0 150.181 0.670 10 0 ACAERN C[C@H]1C[C@H]1CN(C)C(N)=S 82648890 573147767 /nfs/dbraw/zinc/14/77/67/573147767.db2.gz MVAAKYFOYURYQY-WDSKDSINSA-N 0 0 158.270 0.818 10 0 ACAERN O=c1[nH]nc2cc(F)ccn12 258539099 573147818 /nfs/dbraw/zinc/14/78/18/573147818.db2.gz OGDBDVJNAMCNTG-UHFFFAOYSA-N 0 0 153.116 0.574 10 0 ACAERN CNC(=O)CN1CCC(C(C)=O)CC1 82644841 573147819 /nfs/dbraw/zinc/14/78/19/573147819.db2.gz RLGLDFYINJBBPC-UHFFFAOYSA-N 0 0 198.266 0.033 10 0 ACAERN CCc1nc(CN(C)C)[nH]c(=O)c1C 85792232 573147828 /nfs/dbraw/zinc/14/78/28/573147828.db2.gz MQJMBZAEZFQPJK-UHFFFAOYSA-N 0 0 195.266 0.702 10 0 ACAERN C[NH+](C)[C@@H]1C[C@@H](O)CC[C@@H]1C(=O)[O-] 238290831 573147849 /nfs/dbraw/zinc/14/78/49/573147849.db2.gz DPTAJYOYPMTBKG-BIIVOSGPSA-N 0 0 187.239 0.162 10 0 ACAERN Nc1nnc(-c2ccsc2)c(N)n1 114958378 573147854 /nfs/dbraw/zinc/14/78/54/573147854.db2.gz DJUUCKXNQRVFMV-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN CCNC(=O)N[C@H](CO)[C@@H](C)CC 308504926 573147857 /nfs/dbraw/zinc/14/78/57/573147857.db2.gz YSDIGVJQSNXEFP-JGVFFNPUSA-N 0 0 188.271 0.713 10 0 ACAERN CC[C@@H]1OC(=O)[C@H](CC)[C@@H]1O 238290096 573148087 /nfs/dbraw/zinc/14/80/87/573148087.db2.gz MPVXFWGVQVXSCK-VQVTYTSYSA-N 0 0 158.197 0.709 10 0 ACAERN CCCN(C)C(=O)Cc1nnco1 308504443 573147932 /nfs/dbraw/zinc/14/79/32/573147932.db2.gz YMDKWIQXRUPEIA-UHFFFAOYSA-N 0 0 183.211 0.481 10 0 ACAERN O=c1[n-]c(Cl)ncc1[C@H]1CC[NH2+]C1 258540053 573147966 /nfs/dbraw/zinc/14/79/66/573147966.db2.gz NLRPQMQSUAYDMM-YFKPBYRVSA-N 0 0 199.641 0.913 10 0 ACAERN O=C1CCN(N2CCCCC2)C(=O)C1 114960164 573147967 /nfs/dbraw/zinc/14/79/67/573147967.db2.gz KXVSTSQJPLKEQQ-UHFFFAOYSA-N 0 0 196.250 0.579 10 0 ACAERN COC(=O)C1=CC[C@@H](O)CC1 258539206 573148012 /nfs/dbraw/zinc/14/80/12/573148012.db2.gz OGZXVRPBZPQHLO-SSDOTTSWSA-N 0 0 156.181 0.631 10 0 ACAERN Nc1oncc1[C@@H]1CCOC1 258541329 573148019 /nfs/dbraw/zinc/14/80/19/573148019.db2.gz OKTXSGMEEJCIIM-RXMQYKEDSA-N 0 0 154.169 0.761 10 0 ACAERN C/C=C\C[N@H+](C)[C@H]1CCCNC1=O 308288158 573148020 /nfs/dbraw/zinc/14/80/20/573148020.db2.gz FJQKTVKGUHTBKU-TYRPZCRBSA-N 0 0 182.267 0.773 10 0 ACAERN CN1CCO[C@@H]([C@H](O)C2CCCC2)C1 85793619 573148022 /nfs/dbraw/zinc/14/80/22/573148022.db2.gz ZPIVTGOCYLBHAU-GHMZBOCLSA-N 0 0 199.294 0.868 10 0 ACAERN CN1CCO[C@H]([C@H](O)C2CC2)C1 85793904 573148055 /nfs/dbraw/zinc/14/80/55/573148055.db2.gz IQVNGBUXXFTNRE-DTWKUNHWSA-N 0 0 171.240 0.088 10 0 ACAERN Cc1ccccc1[C@@H](CO)ON 258552581 573148067 /nfs/dbraw/zinc/14/80/67/573148067.db2.gz PNTXLNHKIBXDTC-SECBINFHSA-N 0 0 167.208 0.919 10 0 ACAERN CCCc1ncnc(N)n1 82664333 573148071 /nfs/dbraw/zinc/14/80/71/573148071.db2.gz PWCRCJMYDQRDNC-UHFFFAOYSA-N 0 0 138.174 0.406 10 0 ACAERN Nc1ncnc(-c2ccccn2)n1 82664256 573148094 /nfs/dbraw/zinc/14/80/94/573148094.db2.gz QLRNHERUYKDQFX-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN OC[C@H](CNc1cccnn1)C1CC1 308504439 573148515 /nfs/dbraw/zinc/14/85/15/573148515.db2.gz CRVAVBQQLISWNP-VIFPVBQESA-N 0 0 193.250 0.907 10 0 ACAERN CC[C@H](CO)C[C@@H]1COC(=O)C1 212369785 573148415 /nfs/dbraw/zinc/14/84/15/573148415.db2.gz GMXSQQJGKNIYSN-YUMQZZPRSA-N 0 0 172.224 0.958 10 0 ACAERN Nc1ncnc(Cc2ccccn2)n1 82664310 573148417 /nfs/dbraw/zinc/14/84/17/573148417.db2.gz XCUUZJFAPTYXSO-UHFFFAOYSA-N 0 0 187.206 0.440 10 0 ACAERN OC[C@@H](CNc1cnccn1)C1CC1 308503980 573148422 /nfs/dbraw/zinc/14/84/22/573148422.db2.gz CEEJWIGLJQDWQE-SECBINFHSA-N 0 0 193.250 0.907 10 0 ACAERN OCc1ncc2n1CCC[C@H]2O 258539215 573148423 /nfs/dbraw/zinc/14/84/23/573148423.db2.gz OHELUTDUPHBFJL-SSDOTTSWSA-N 0 0 168.196 0.203 10 0 ACAERN CCc1nnc(NC(N)=S)s1 238290313 573148435 /nfs/dbraw/zinc/14/84/35/573148435.db2.gz UOMVMGNJRQDKLQ-UHFFFAOYSA-N 0 0 188.281 0.756 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CN(C)CCO1 85793768 573148456 /nfs/dbraw/zinc/14/84/56/573148456.db2.gz JOKQMZIOLHTACN-RKDXNWHRSA-N 0 0 173.256 0.334 10 0 ACAERN C/C=C/C=C\C(=O)NC[C@@H](C)CO 213009335 573148479 /nfs/dbraw/zinc/14/84/79/573148479.db2.gz ZSDUFBAKOWFKQQ-WUYIJIDZSA-N 0 0 183.251 0.863 10 0 ACAERN CN(C)CC(=O)c1cnn(C)c1 85793137 573148490 /nfs/dbraw/zinc/14/84/90/573148490.db2.gz JACPNDOQNADFCG-UHFFFAOYSA-N 0 0 167.212 0.164 10 0 ACAERN CC[C@H](O)CCCS(C)(=O)=O 49852225 573148546 /nfs/dbraw/zinc/14/85/46/573148546.db2.gz ZPNRVKZEZRJERC-ZETCQYMHSA-N 0 0 180.269 0.582 10 0 ACAERN O=C([O-])C[C@]1(O)CC[N@@H+](C2CC2)C1 61992278 573148567 /nfs/dbraw/zinc/14/85/67/573148567.db2.gz YNVUPYFWDSVZPP-SECBINFHSA-N 0 0 185.223 0.060 10 0 ACAERN CO[C@H](C)[C@@H](NN)c1cnc(C)n1C 308505092 573148572 /nfs/dbraw/zinc/14/85/72/573148572.db2.gz YNLOMGZFJYMEOF-HZGVNTEJSA-N 0 0 198.270 0.268 10 0 ACAERN CCC(=N)NC#N 82664224 573148722 /nfs/dbraw/zinc/14/87/22/573148722.db2.gz ULLKIDSUQPSFFI-UHFFFAOYSA-N 0 0 97.121 0.444 10 0 ACAERN C[C@H]1C[C@H]1CN(C)C(N)=O 82648966 573148761 /nfs/dbraw/zinc/14/87/61/573148761.db2.gz TZIPJGFEIIBNON-WDSKDSINSA-N 0 0 142.202 0.653 10 0 ACAERN CC(=O)C1CCN([C@@H](C)C(N)=O)CC1 82644849 573148872 /nfs/dbraw/zinc/14/88/72/573148872.db2.gz YCISNMMIUXZVBN-ZETCQYMHSA-N 0 0 198.266 0.161 10 0 ACAERN O=C1NCCSCC12CC2 259342710 573148794 /nfs/dbraw/zinc/14/87/94/573148794.db2.gz TWCLSUYFPKIQNC-UHFFFAOYSA-N 0 0 157.238 0.630 10 0 ACAERN CC[C@H](C)c1ncnc(N)n1 82664239 573148812 /nfs/dbraw/zinc/14/88/12/573148812.db2.gz FMDZMFXPYWLMHZ-YFKPBYRVSA-N 0 0 152.201 0.967 10 0 ACAERN Cc1nc(N)nc(C[C@H]2CCCO2)n1 82664115 573148835 /nfs/dbraw/zinc/14/88/35/573148835.db2.gz JJQRBXDRYUBOCV-SSDOTTSWSA-N 0 0 194.238 0.484 10 0 ACAERN CC(C)c1cc(=O)[nH]c(CN(C)C)n1 85792202 573148896 /nfs/dbraw/zinc/14/88/96/573148896.db2.gz MRVGXRVOYZHCEL-UHFFFAOYSA-N 0 0 195.266 0.955 10 0 ACAERN CC(=O)[C@H]1CCCCN1[C@@H](C)C(N)=O 82645161 573148932 /nfs/dbraw/zinc/14/89/32/573148932.db2.gz XXIUTUOPNOXGTN-IONNQARKSA-N 0 0 198.266 0.304 10 0 ACAERN O=C([O-])c1ccnc([C@H]2CC[NH2+]2)c1 104666506 573148935 /nfs/dbraw/zinc/14/89/35/573148935.db2.gz CDRLGVCIDZKSEL-SSDOTTSWSA-N 0 0 178.191 0.814 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cccc(=O)[nH]1 104668041 573148961 /nfs/dbraw/zinc/14/89/61/573148961.db2.gz MDOGDGROQQKRBK-RXMQYKEDSA-N 0 0 182.179 0.262 10 0 ACAERN O=C([O-])CC12C[NH2+]C(C1)C2 258552497 573148982 /nfs/dbraw/zinc/14/89/82/573148982.db2.gz PLWYIBMBBWANJE-UHFFFAOYSA-N 0 0 141.170 0.213 10 0 ACAERN CC[C@H](C)C(=O)O[C@H]1CNC(=O)C1 308288088 573149006 /nfs/dbraw/zinc/14/90/06/573149006.db2.gz FIGVOKXFTAWFIL-NKWVEPMBSA-N 0 0 185.223 0.464 10 0 ACAERN NNc1ccc2oc(=O)[nH]c2c1 259343152 573149022 /nfs/dbraw/zinc/14/90/22/573149022.db2.gz SRKYQCJBBPUXLU-UHFFFAOYSA-N 0 0 165.152 0.407 10 0 ACAERN Cc1ccccc1[C@H](CO)ON 258552585 573149027 /nfs/dbraw/zinc/14/90/27/573149027.db2.gz PNTXLNHKIBXDTC-VIFPVBQESA-N 0 0 167.208 0.919 10 0 ACAERN CN(N)CC1(O)CCCCC1 258552535 573149081 /nfs/dbraw/zinc/14/90/81/573149081.db2.gz PMWWXFYNEUMNSD-UHFFFAOYSA-N 0 0 158.245 0.487 10 0 ACAERN CN(N)CCc1ccc(O)cc1 258539369 573149096 /nfs/dbraw/zinc/14/90/96/573149096.db2.gz OJRMDFYLXIECHA-UHFFFAOYSA-N 0 0 166.224 0.740 10 0 ACAERN C[NH2+][C@H](/C=C/C(=O)[O-])C(C)C 259344183 573149173 /nfs/dbraw/zinc/14/91/73/573149173.db2.gz KMOMEXFIOOOCDH-SMMXGFFBSA-N 0 0 157.213 0.871 10 0 ACAERN CCCC[NH2+]C[C@@H](NC)C(=O)[O-] 258551873 573149183 /nfs/dbraw/zinc/14/91/83/573149183.db2.gz AQQVWSVKMGIUSY-SSDOTTSWSA-N 0 0 174.244 0.049 10 0 ACAERN CC(=O)[C@@H](N)c1ccoc1 104667873 573149227 /nfs/dbraw/zinc/14/92/27/573149227.db2.gz BBFLSALWBAUYKQ-SSDOTTSWSA-N 0 0 139.154 0.868 10 0 ACAERN COC(=O)C1(C2(C)COC2)COC1 258537973 573149233 /nfs/dbraw/zinc/14/92/33/573149233.db2.gz JBVNASQKABZBDN-UHFFFAOYSA-N 0 0 186.207 0.213 10 0 ACAERN Cn1cc([C@@H](CC2CCC2)NN)nn1 308504265 573149247 /nfs/dbraw/zinc/14/92/47/573149247.db2.gz YAOWTLBLSRVEEH-MRVPVSSYSA-N 0 0 195.270 0.510 10 0 ACAERN CONC(=O)NC[C@@H](C)C[C@@H](C)O 308504515 573149265 /nfs/dbraw/zinc/14/92/65/573149265.db2.gz YNQONUSSIZXZPK-NKWVEPMBSA-N 0 0 190.243 0.254 10 0 ACAERN CC[C@](C)(O)c1sc(N)nc1O 238291590 573149273 /nfs/dbraw/zinc/14/92/73/573149273.db2.gz VYSAPTSCILDECW-FFWSUHOLSA-N 0 0 188.252 0.104 10 0 ACAERN CN1CCO[C@H](C(=O)c2ccco2)C1 85792606 573149283 /nfs/dbraw/zinc/14/92/83/573149283.db2.gz WJMSVLZPGZLUBP-VIFPVBQESA-N 0 0 195.218 0.793 10 0 ACAERN Cc1nc([C@@H]([NH3+])C(=O)[O-])ccc1F 104668422 573149300 /nfs/dbraw/zinc/14/93/00/573149300.db2.gz DVOGHZAVEWYVLI-SSDOTTSWSA-N 0 0 184.170 0.614 10 0 ACAERN CCC1(CC)N[C@@H](C(=O)OC)CO1 215530145 573149302 /nfs/dbraw/zinc/14/93/02/573149302.db2.gz XJGBDIJNAVFRAY-SSDOTTSWSA-N 0 0 187.239 0.664 10 0 ACAERN OCc1ncc2cccc(F)n12 258552488 573149311 /nfs/dbraw/zinc/14/93/11/573149311.db2.gz PLPDSNRIFUCXQF-UHFFFAOYSA-N 0 0 166.155 0.966 10 0 ACAERN CC[C@@H](C)C(=O)O[C@H]1CNC(=O)C1 308288091 573149335 /nfs/dbraw/zinc/14/93/35/573149335.db2.gz FIGVOKXFTAWFIL-RNFRBKRXSA-N 0 0 185.223 0.464 10 0 ACAERN C/C=C(\CC)C(=O)N[C@@H]1C[C@@H]1CO 308288759 573149365 /nfs/dbraw/zinc/14/93/65/573149365.db2.gz FTKBDELRHPGTHU-FWZCLXCUSA-N 0 0 183.251 0.840 10 0 ACAERN OCc1ncc2n1CCC[C@@H]2O 258539219 573149389 /nfs/dbraw/zinc/14/93/89/573149389.db2.gz OHELUTDUPHBFJL-ZETCQYMHSA-N 0 0 168.196 0.203 10 0 ACAERN CCNC(=O)[C@@H](C)[N@@H+]1CC[C@H]1CC 308288076 573149391 /nfs/dbraw/zinc/14/93/91/573149391.db2.gz AFZOUELFGCMSSL-RKDXNWHRSA-N 0 0 184.283 0.995 10 0 ACAERN CCC(=O)NCC(=O)OCC(C)C 308288764 573149550 /nfs/dbraw/zinc/14/95/50/573149550.db2.gz FTPRKXGVSOPPSI-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN CCO[C@H](O)[C@@H]1CCCC1=O 238291473 573149551 /nfs/dbraw/zinc/14/95/51/573149551.db2.gz PQOAGHRMFOAGAB-SVRRBLITSA-N 0 0 158.197 0.711 10 0 ACAERN [NH3+][C@@](CF)(C(=O)[O-])C1CC1 258541334 573149427 /nfs/dbraw/zinc/14/94/27/573149427.db2.gz OKYKFZIAVNHHDW-ZCFIWIBFSA-N 0 0 147.149 0.148 10 0 ACAERN CCc1cccnc1[C@@H]([NH3+])C(=O)[O-] 104667735 573149433 /nfs/dbraw/zinc/14/94/33/573149433.db2.gz HUAKDSVSDFCFIH-SSDOTTSWSA-N 0 0 180.207 0.728 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc2[nH]ccc2n1 89221237 573149458 /nfs/dbraw/zinc/14/94/58/573149458.db2.gz KKOFDNHFXPTMNR-QMMMGPOBSA-N 0 0 191.190 0.647 10 0 ACAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])c[nH]c1=O 104668492 573149468 /nfs/dbraw/zinc/14/94/68/573149468.db2.gz NUHWINVEUPEVMH-ZCFIWIBFSA-N 0 0 182.179 0.180 10 0 ACAERN CC1=CN=C(Cl)S1(=O)=O 258541861 573149519 /nfs/dbraw/zinc/14/95/19/573149519.db2.gz NNZUFVYIWGCYET-UHFFFAOYSA-N 0 0 165.601 0.871 10 0 ACAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])cnc1F 104667394 573149533 /nfs/dbraw/zinc/14/95/33/573149533.db2.gz VYBKUHUICSVPCV-ZCFIWIBFSA-N 0 0 184.170 0.614 10 0 ACAERN CCNC(=O)N[C@H](CO)[C@H](C)CC 308504925 573149560 /nfs/dbraw/zinc/14/95/60/573149560.db2.gz YSDIGVJQSNXEFP-HTQZYQBOSA-N 0 0 188.271 0.713 10 0 ACAERN Cc1nc([C@H]([NH3+])C(=O)[O-])ccc1F 104668419 573149593 /nfs/dbraw/zinc/14/95/93/573149593.db2.gz DVOGHZAVEWYVLI-ZETCQYMHSA-N 0 0 184.170 0.614 10 0 ACAERN CC(=O)[C@H](N)c1cc(N)ccc1F 104668752 573149606 /nfs/dbraw/zinc/14/96/06/573149606.db2.gz FKBRRPDWTOMEQI-VIFPVBQESA-N 0 0 182.198 0.997 10 0 ACAERN CC[C@@H]1O[C@@H]1C[C@@H](C)O 238291713 573149616 /nfs/dbraw/zinc/14/96/16/573149616.db2.gz HGMOZUAMVRZNGB-DSYKOEDSSA-N 0 0 130.187 0.935 10 0 ACAERN Cn1c(N)c(Cl)ccc1=O 258550754 573149634 /nfs/dbraw/zinc/14/96/34/573149634.db2.gz PIPGHTAXHIDGGY-UHFFFAOYSA-N 0 0 158.588 0.621 10 0 ACAERN CO[C@H](C)CCn1cnc(CO)c1 308288308 573149642 /nfs/dbraw/zinc/14/96/42/573149642.db2.gz AXLGSYKTAXVESD-MRVPVSSYSA-N 0 0 184.239 0.800 10 0 ACAERN CN[C@@H](C)c1nnc(C)c(C)n1 258541283 573149687 /nfs/dbraw/zinc/14/96/87/573149687.db2.gz OKIHJUSXRYOOLY-ZETCQYMHSA-N 0 0 166.228 0.769 10 0 ACAERN CCO[C@H](O)[C@H](O)C(C)C 238291597 573149705 /nfs/dbraw/zinc/14/97/05/573149705.db2.gz PWTMPSCOKUKGHC-RQJHMYQMSA-N 0 0 148.202 0.358 10 0 ACAERN CCNC(=O)[C@H](C)[N@@H+]1CC[C@H]1CC 308288068 573149720 /nfs/dbraw/zinc/14/97/20/573149720.db2.gz AFZOUELFGCMSSL-DTWKUNHWSA-N 0 0 184.283 0.995 10 0 ACAERN CCOC(=O)CC(=O)Cn1cccn1 82671417 573149732 /nfs/dbraw/zinc/14/97/32/573149732.db2.gz YKEXDTFVMORHKR-UHFFFAOYSA-N 0 0 196.206 0.405 10 0 ACAERN Cc1cccc(C2(NN)COC2)c1 258538274 573149747 /nfs/dbraw/zinc/14/97/47/573149747.db2.gz JIKKZUOGUYYFDO-UHFFFAOYSA-N 0 0 178.235 0.684 10 0 ACAERN CO[C@H](C)[C@H](NN)c1cnc(C)n1C 308505094 573149749 /nfs/dbraw/zinc/14/97/49/573149749.db2.gz 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/nfs/dbraw/zinc/14/98/60/573149860.db2.gz GKWAXOQNCCENFQ-VQVTYTSYSA-N 0 0 130.187 0.935 10 0 ACAERN CC[C@](C[NH3+])(C(=O)[O-])C(F)F 258552548 573149862 /nfs/dbraw/zinc/14/98/62/573149862.db2.gz PNAAAYCEMFCNBP-ZCFIWIBFSA-N 0 0 167.155 0.691 10 0 ACAERN COC(=O)C1=CC[C@H](O)CC1 258539208 573149902 /nfs/dbraw/zinc/14/99/02/573149902.db2.gz OGZXVRPBZPQHLO-ZETCQYMHSA-N 0 0 156.181 0.631 10 0 ACAERN O=C([O-])c1cccnc1[C@H]1CC[NH2+]1 104667661 573149946 /nfs/dbraw/zinc/14/99/46/573149946.db2.gz JDZGKTAKTBCMPQ-SSDOTTSWSA-N 0 0 178.191 0.814 10 0 ACAERN CN(C)c1nn2cccc2c(=O)[nH]1 238291795 573149948 /nfs/dbraw/zinc/14/99/48/573149948.db2.gz HIGIRXSGEOZHRT-UHFFFAOYSA-N 0 0 178.195 0.089 10 0 ACAERN CC[C@@H]([C@@H](C)[NH3+])[P@@](=O)([O-])O 238292160 573149954 /nfs/dbraw/zinc/14/99/54/573149954.db2.gz SGVSSKNWYHIXTA-UHNVWZDZSA-N 0 0 167.145 0.290 10 0 ACAERN CC(=O)[C@@H](N)c1ccnc(C)c1 104667862 573149971 /nfs/dbraw/zinc/14/99/71/573149971.db2.gz LBEOUTCEGRRCJM-SECBINFHSA-N 0 0 164.208 0.979 10 0 ACAERN CN(C)Cc1noc(C(C)(C)N)n1 85791897 573149991 /nfs/dbraw/zinc/14/99/91/573149991.db2.gz TWBPRMIWIBTQHA-UHFFFAOYSA-N 0 0 184.243 0.325 10 0 ACAERN Nc1cccnc1[C@@H]([NH3+])CC(=O)[O-] 104666804 573150014 /nfs/dbraw/zinc/15/00/14/573150014.db2.gz FOGWSSMXCQPJBK-LURJTMIESA-N 0 0 181.195 0.138 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1nccc2[nH]ccc12 89220638 573150036 /nfs/dbraw/zinc/15/00/36/573150036.db2.gz RTHFTECWDIWDKW-ZETCQYMHSA-N 0 0 191.190 0.647 10 0 ACAERN CN1CCO[C@@H]([C@H](O)C2CC2)C1 85793906 573150065 /nfs/dbraw/zinc/15/00/65/573150065.db2.gz IQVNGBUXXFTNRE-RKDXNWHRSA-N 0 0 171.240 0.088 10 0 ACAERN CCOCC(=O)N[C@@H]1C[C@@H]1OCC 308288519 573150066 /nfs/dbraw/zinc/15/00/66/573150066.db2.gz BYLAJIAQRMKJLS-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CCNC(=O)N[C@@H](CO)[C@H](C)CC 308504927 573150074 /nfs/dbraw/zinc/15/00/74/573150074.db2.gz YSDIGVJQSNXEFP-SFYZADRCSA-N 0 0 188.271 0.713 10 0 ACAERN CN[C@H](C)c1nnc(C)c(C)n1 258541272 573150079 /nfs/dbraw/zinc/15/00/79/573150079.db2.gz OKIHJUSXRYOOLY-SSDOTTSWSA-N 0 0 166.228 0.769 10 0 ACAERN CC(=O)[C@H](N)c1ccncc1C 104667853 573150103 /nfs/dbraw/zinc/15/01/03/573150103.db2.gz MDZJMFVDGJPRMV-VIFPVBQESA-N 0 0 164.208 0.979 10 0 ACAERN CCOCC(=O)N1CC2(CCO2)C1 308288157 573150110 /nfs/dbraw/zinc/15/01/10/573150110.db2.gz BUDUWLHPRZSNIE-UHFFFAOYSA-N 0 0 185.223 0.024 10 0 ACAERN CCc1cnnc([C@H](C)NC)n1 258539241 573150114 /nfs/dbraw/zinc/15/01/14/573150114.db2.gz OHULFPHVARDEBY-LURJTMIESA-N 0 0 166.228 0.714 10 0 ACAERN CC(C)[C@H](O)[C@H]1CN(C)CCO1 85793766 573150127 /nfs/dbraw/zinc/15/01/27/573150127.db2.gz JOKQMZIOLHTACN-BDAKNGLRSA-N 0 0 173.256 0.334 10 0 ACAERN CCn1ccc(C=O)cc1=O 258539353 573150146 /nfs/dbraw/zinc/15/01/46/573150146.db2.gz OJNQUAHDOJGNHS-UHFFFAOYSA-N 0 0 151.165 0.681 10 0 ACAERN CC[C@@H](C)N1C(=O)OCC[C@@H]1CO 259345736 573150174 /nfs/dbraw/zinc/15/01/74/573150174.db2.gz OEGHKAXCASBLJD-HTQZYQBOSA-N 0 0 187.239 0.988 10 0 ACAERN CC(=O)[C@@H](N)c1cccc(CO)c1 104667812 573150191 /nfs/dbraw/zinc/15/01/91/573150191.db2.gz UMMMEJUZXVBCOS-SNVBAGLBSA-N 0 0 179.219 0.768 10 0 ACAERN CC[C@@H]1O[C@@H](CC)C(=O)NC1=O 238291308 573150194 /nfs/dbraw/zinc/15/01/94/573150194.db2.gz LVVOCDIOWGYEMI-WDSKDSINSA-N 0 0 171.196 0.217 10 0 ACAERN C/C=C\C[N@H+](C)[C@@H]1CCCNC1=O 308288160 573150214 /nfs/dbraw/zinc/15/02/14/573150214.db2.gz FJQKTVKGUHTBKU-ZBJFTSOASA-N 0 0 182.267 0.773 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccnc(F)c1 104666090 573150225 /nfs/dbraw/zinc/15/02/25/573150225.db2.gz UHAGJUITLDSRQW-ZCFIWIBFSA-N 0 0 170.143 0.305 10 0 ACAERN CC[C@H](C(N)=O)N1CCCC1=S 238292184 573150406 /nfs/dbraw/zinc/15/04/06/573150406.db2.gz VGBFRNLWAOMGPM-ZCFIWIBFSA-N 0 0 186.280 0.674 10 0 ACAERN C1=Nc2cnc3c(c2=N1)=NCS3 89203330 573150262 /nfs/dbraw/zinc/15/02/62/573150262.db2.gz ZZXAWCJCDHNQIU-UHFFFAOYSA-N 0 0 176.204 0.057 10 0 ACAERN CN1CCO[C@@H](C(=O)C2CC2)C1 85792586 573150269 /nfs/dbraw/zinc/15/02/69/573150269.db2.gz VGVAEBDJTQJYSS-MRVPVSSYSA-N 0 0 169.224 0.296 10 0 ACAERN O=C1NCc2cc3c(cc21)C(=O)NC3 89211444 573150294 /nfs/dbraw/zinc/15/02/94/573150294.db2.gz FCHIHAWYJUITMW-UHFFFAOYSA-N 0 0 188.186 0.173 10 0 ACAERN CCO[C@H](O)[C@H]1CCCC1=O 238291624 573150295 /nfs/dbraw/zinc/15/02/95/573150295.db2.gz PQOAGHRMFOAGAB-XPUUQOCRSA-N 0 0 158.197 0.711 10 0 ACAERN OC[C@H](CNc1cnccn1)C1CC1 308503981 573150297 /nfs/dbraw/zinc/15/02/97/573150297.db2.gz CEEJWIGLJQDWQE-VIFPVBQESA-N 0 0 193.250 0.907 10 0 ACAERN O=c1[n-]c(Cl)ncc1[C@@H]1CC[NH2+]C1 258540049 573150302 /nfs/dbraw/zinc/15/03/02/573150302.db2.gz NLRPQMQSUAYDMM-RXMQYKEDSA-N 0 0 199.641 0.913 10 0 ACAERN CN1CCO[C@H]([C@@H](O)C(C)(C)C)C1 85793659 573150386 /nfs/dbraw/zinc/15/03/86/573150386.db2.gz VBJROCBJEXPXKU-DTWKUNHWSA-N 0 0 187.283 0.724 10 0 ACAERN C[NH+]1CC([C@@H](F)CC(=O)[O-])C1 258550680 573150392 /nfs/dbraw/zinc/15/03/92/573150392.db2.gz PIBMEHZSEBHYLX-LURJTMIESA-N 0 0 161.176 0.361 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ccncc1O 104668561 573150325 /nfs/dbraw/zinc/15/03/25/573150325.db2.gz BTHQIUSOVUVNCZ-LURJTMIESA-N 0 0 182.179 0.262 10 0 ACAERN CC(=O)[C@H](N)c1ccccc1CO 104667824 573150338 /nfs/dbraw/zinc/15/03/38/573150338.db2.gz CCMHSNLYQOMJOM-JTQLQIEISA-N 0 0 179.219 0.768 10 0 ACAERN OCCCOCCNc1cccnn1 308504074 573150343 /nfs/dbraw/zinc/15/03/43/573150343.db2.gz CNXRCHTXYWTWGE-UHFFFAOYSA-N 0 0 197.238 0.288 10 0 ACAERN CC[C@@H]1O[C@H]1C[C@@H](C)O 238292522 573150351 /nfs/dbraw/zinc/15/03/51/573150351.db2.gz HGMOZUAMVRZNGB-VQVTYTSYSA-N 0 0 130.187 0.935 10 0 ACAERN CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H]1CC 308288065 573150428 /nfs/dbraw/zinc/15/04/28/573150428.db2.gz AFZOUELFGCMSSL-BDAKNGLRSA-N 0 0 184.283 0.995 10 0 ACAERN Cc1cccc(N(C)N)c(=O)c1 238291779 573150438 /nfs/dbraw/zinc/15/04/38/573150438.db2.gz SGVCKCNJOMGPCE-UHFFFAOYSA-N 0 0 164.208 0.665 10 0 ACAERN CCCc1nc(N)nc(N(C)C)n1 82664777 573150443 /nfs/dbraw/zinc/15/04/43/573150443.db2.gz UUFVGOHRJYQWFM-UHFFFAOYSA-N 0 0 181.243 0.472 10 0 ACAERN CC1=NC(N2CC[C@@H](CO)C2)=S=C1 642828252 573150471 /nfs/dbraw/zinc/15/04/71/573150471.db2.gz DJAJWXQWCFAMTL-MRVPVSSYSA-N 0 0 198.291 0.029 10 0 ACAERN C[C@]1(CC(=O)[O-])CCC[C@@H]1[NH3+] 258541485 573150490 /nfs/dbraw/zinc/15/04/90/573150490.db2.gz OMFOELVFGWFNHD-POYBYMJQSA-N 0 0 157.213 0.979 10 0 ACAERN COCc1nc(N)nc(C(C)C)n1 82664831 573150524 /nfs/dbraw/zinc/15/05/24/573150524.db2.gz YGVBXRLOTUTZJV-UHFFFAOYSA-N 0 0 182.227 0.724 10 0 ACAERN CN1CCO[C@@H]([C@H](O)CC2CC2)C1 85793621 573150532 /nfs/dbraw/zinc/15/05/32/573150532.db2.gz GQHKMFXOZFYNNQ-NXEZZACHSA-N 0 0 185.267 0.478 10 0 ACAERN COC(=O)[C@@H]1CC[C@]2(CCOC2)N1 215531001 573150538 /nfs/dbraw/zinc/15/05/38/573150538.db2.gz FDKKMUMOYSGVMB-IONNQARKSA-N 0 0 185.223 0.071 10 0 ACAERN CC(=O)[C@@]1(C)CCCN(C)C1=O 238292643 573150560 /nfs/dbraw/zinc/15/05/60/573150560.db2.gz NDJAGFLEAYBIOE-SECBINFHSA-N 0 0 169.224 0.834 10 0 ACAERN COC(=O)c1c2cc[nH]c2cc[n+]1[O-] 89220702 573150563 /nfs/dbraw/zinc/15/05/63/573150563.db2.gz QAWNDJQJBPWKLG-UHFFFAOYSA-N 0 0 192.174 0.588 10 0 ACAERN CCc1cccnc1[C@H]([NH3+])C(=O)[O-] 104666911 573150568 /nfs/dbraw/zinc/15/05/68/573150568.db2.gz HUAKDSVSDFCFIH-ZETCQYMHSA-N 0 0 180.207 0.728 10 0 ACAERN CN(N)c1nc2ccccc2[nH]c1=O 238292606 573150649 /nfs/dbraw/zinc/15/06/49/573150649.db2.gz VFYLSWJMPNCOLV-UHFFFAOYSA-N 0 0 190.206 0.233 10 0 ACAERN CCOCC(=O)N[C@H]1C[C@@H]1OCC 308288520 573150654 /nfs/dbraw/zinc/15/06/54/573150654.db2.gz BYLAJIAQRMKJLS-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CCOC[C@H](F)CO 238291612 573150671 /nfs/dbraw/zinc/15/06/71/573150671.db2.gz XVBGUTTUBWJIAQ-RXMQYKEDSA-N 0 0 122.139 0.353 10 0 ACAERN CC[C@@](C)(O)C[C@@H](C)O 115011730 573150795 /nfs/dbraw/zinc/15/07/95/573150795.db2.gz UFPKCZXPUJSYMN-RNFRBKRXSA-N 0 0 132.203 0.918 10 0 ACAERN CCC1C(=O)N=C(CN(C)C)NC1=O 85792244 573150677 /nfs/dbraw/zinc/15/06/77/573150677.db2.gz RZMHZXRTXQWXMC-UHFFFAOYSA-N 0 0 197.238 0.100 10 0 ACAERN CCc1nnc2n1C[C@@H](CO)C2 238291446 573150685 /nfs/dbraw/zinc/15/06/85/573150685.db2.gz RLUGSELKDGEITL-LURJTMIESA-N 0 0 167.212 0.005 10 0 ACAERN CCCC1([C@H]([NH2+]C)C(=O)[O-])COC1 258551979 573150724 /nfs/dbraw/zinc/15/07/24/573150724.db2.gz KYAMFXQTUQYBBV-SSDOTTSWSA-N 0 0 187.239 0.476 10 0 ACAERN CCc1nnc2[nH]c(C)cn12 238291703 573150737 /nfs/dbraw/zinc/15/07/37/573150737.db2.gz VXGQOBZUPDVEMD-UHFFFAOYSA-N 0 0 150.185 0.928 10 0 ACAERN CN(CCc1cnccn1)C(N)=O 308504938 573150742 /nfs/dbraw/zinc/15/07/42/573150742.db2.gz YSLRBEZKVWAGPN-UHFFFAOYSA-N 0 0 180.211 0.030 10 0 ACAERN CC[C@](C)(O)c1cc(N)nc(C)n1 238291736 573150745 /nfs/dbraw/zinc/15/07/45/573150745.db2.gz GVLKIJOXQUZZTH-VIFPVBQESA-N 0 0 181.239 0.985 10 0 ACAERN CO[C@@H](C)[C@@H](NN)c1cnc(C)n1C 308505093 573150748 /nfs/dbraw/zinc/15/07/48/573150748.db2.gz YNLOMGZFJYMEOF-IMTBSYHQSA-N 0 0 198.270 0.268 10 0 ACAERN O=C([O-])c1cncc([C@H]2CC[NH2+]2)c1 104668712 573150805 /nfs/dbraw/zinc/15/08/05/573150805.db2.gz IRDPWZLPQJLYFN-MRVPVSSYSA-N 0 0 178.191 0.814 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1ccncc1O 104668558 573150777 /nfs/dbraw/zinc/15/07/77/573150777.db2.gz BTHQIUSOVUVNCZ-ZCFIWIBFSA-N 0 0 182.179 0.262 10 0 ACAERN CC(C)C[C@@](C)(CO)CON 258541390 573150785 /nfs/dbraw/zinc/15/07/85/573150785.db2.gz OLGKMWUMILHMOD-QMMMGPOBSA-N 0 0 161.245 0.921 10 0 ACAERN CC[C@](C)(O)/C=C/CO 238291668 573150787 /nfs/dbraw/zinc/15/07/87/573150787.db2.gz UFEOYRQDRAKDKR-KPJROHGDSA-N 0 0 130.187 0.696 10 0 ACAERN COC[C@H](C)C(=O)Nn1cccc1 308287788 573151799 /nfs/dbraw/zinc/15/17/99/573151799.db2.gz CTJMDDGSRHFYKS-QMMMGPOBSA-N 0 0 182.223 0.841 10 0 ACAERN NC(=O)CCN1CCCC(F)(F)C1 115015148 573151308 /nfs/dbraw/zinc/15/13/08/573151308.db2.gz MVMSUWAAAGDRJT-UHFFFAOYSA-N 0 0 192.209 0.593 10 0 ACAERN CC[C@@H]1O[C@]1(C)[C@@H]1O[C@@H]1CO 238292694 573151325 /nfs/dbraw/zinc/15/13/25/573151325.db2.gz XOWOJHHPVDEYBV-CWKFCGSDSA-N 0 0 158.197 0.314 10 0 ACAERN CC(=O)Nc1ccccc1N(C)N 238291940 573152556 /nfs/dbraw/zinc/15/25/56/573152556.db2.gz WMDUPTRQIPWKRZ-UHFFFAOYSA-N 0 0 179.223 0.955 10 0 ACAERN CO[C@@H](CC(C)C)CN(C)N 258481919 573151402 /nfs/dbraw/zinc/15/14/02/573151402.db2.gz JGKJDQLLLSMAIS-QMMMGPOBSA-N 0 0 160.261 0.853 10 0 ACAERN CN1CCO[C@@H](C(=O)CC2CC2)C1 85792869 573151415 /nfs/dbraw/zinc/15/14/15/573151415.db2.gz QYFVJEOSMYADAJ-SNVBAGLBSA-N 0 0 183.251 0.686 10 0 ACAERN CCn1c(=S)[nH]c(C=O)c(C)c1=O 238292589 573151427 /nfs/dbraw/zinc/15/14/27/573151427.db2.gz CKFCHRGLIFLCCA-UHFFFAOYSA-N 0 0 198.247 0.673 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@@H]([NH3+])C(=O)[O-] 104667751 573151437 /nfs/dbraw/zinc/15/14/37/573151437.db2.gz HETRUNOUFDWVBZ-SSDOTTSWSA-N 0 0 182.179 0.180 10 0 ACAERN CCNC(=O)N[C@@H](CO)[C@@H](C)CC 308504928 573151439 /nfs/dbraw/zinc/15/14/39/573151439.db2.gz YSDIGVJQSNXEFP-YUMQZZPRSA-N 0 0 188.271 0.713 10 0 ACAERN CO[C@@H](C)CCn1cnc(CO)c1 308288309 573151474 /nfs/dbraw/zinc/15/14/74/573151474.db2.gz AXLGSYKTAXVESD-QMMMGPOBSA-N 0 0 184.239 0.800 10 0 ACAERN CO[C@@H](C)[C@H](NN)c1cnc(C)n1C 308505096 573151477 /nfs/dbraw/zinc/15/14/77/573151477.db2.gz YNLOMGZFJYMEOF-RCOVLWMOSA-N 0 0 198.270 0.268 10 0 ACAERN COCc1ccnc(C(N)=S)c1 82668568 573151494 /nfs/dbraw/zinc/15/14/94/573151494.db2.gz DCBICBDUVGCGRS-UHFFFAOYSA-N 0 0 182.248 0.862 10 0 ACAERN CN(C(N)=S)N1CCCC1 238292682 573151498 /nfs/dbraw/zinc/15/14/98/573151498.db2.gz APVKERSUTBVYHL-UHFFFAOYSA-N 0 0 159.258 0.173 10 0 ACAERN CC[C@@H]1O[C@@H](OC)CC1=O 238291424 573151538 /nfs/dbraw/zinc/15/15/38/573151538.db2.gz ZLVMGYFMIGRZRF-NKWVEPMBSA-N 0 0 144.170 0.727 10 0 ACAERN CN(N)c1cccccc1=O 238291961 573151546 /nfs/dbraw/zinc/15/15/46/573151546.db2.gz PDXZFMOJABPCGY-UHFFFAOYSA-N 0 0 150.181 0.357 10 0 ACAERN CN1CCO[C@H](C(=O)C2CC2)C1 85792585 573151561 /nfs/dbraw/zinc/15/15/61/573151561.db2.gz VGVAEBDJTQJYSS-QMMMGPOBSA-N 0 0 169.224 0.296 10 0 ACAERN CC[C@@](C)(O)C[C@H](C)O 115011734 573151673 /nfs/dbraw/zinc/15/16/73/573151673.db2.gz UFPKCZXPUJSYMN-NKWVEPMBSA-N 0 0 132.203 0.918 10 0 ACAERN CN(C)Cc1nc2c(c(=O)[nH]1)CCC2 85792218 573151682 /nfs/dbraw/zinc/15/16/82/573151682.db2.gz AQYPESGXOHVLHV-UHFFFAOYSA-N 0 0 193.250 0.320 10 0 ACAERN CC(=O)[C@H](N)c1ccc(N)cn1 104666682 573152521 /nfs/dbraw/zinc/15/25/21/573152521.db2.gz LBEXQJJJBQXQHX-QMMMGPOBSA-N 0 0 165.196 0.253 10 0 ACAERN CC[C@@](C)(F)C(=O)C(=O)OC 238292018 573151746 /nfs/dbraw/zinc/15/17/46/573151746.db2.gz TZEMYHMWKHOKMT-SSDOTTSWSA-N 0 0 162.160 0.867 10 0 ACAERN CCC(=O)NCC(=O)OCC(F)F 308288724 573151769 /nfs/dbraw/zinc/15/17/69/573151769.db2.gz FRQLLEQWFSLWBV-UHFFFAOYSA-N 0 0 195.165 0.321 10 0 ACAERN Cn1cc([C@H](CC2CCC2)NN)nn1 308504266 573151796 /nfs/dbraw/zinc/15/17/96/573151796.db2.gz YAOWTLBLSRVEEH-QMMMGPOBSA-N 0 0 195.270 0.510 10 0 ACAERN CCc1nnn(CC)c1N 258544097 573151797 /nfs/dbraw/zinc/15/17/97/573151797.db2.gz OVKJJQQKFQAUBC-UHFFFAOYSA-N 0 0 140.190 0.443 10 0 ACAERN CCC[C@H](C)C(=O)N[C@H]1C[C@@H]1CO 308288474 573151805 /nfs/dbraw/zinc/15/18/05/573151805.db2.gz FPPZZLJZQFVGRS-YIZRAAEISA-N 0 0 185.267 0.920 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnc2cc[nH]c2c1 89221698 573151843 /nfs/dbraw/zinc/15/18/43/573151843.db2.gz HIWFEPQJWAXYOA-MRVPVSSYSA-N 0 0 191.190 0.647 10 0 ACAERN CC(C)CC(=O)[C@@H]1CN(C)CCO1 85792737 573151859 /nfs/dbraw/zinc/15/18/59/573151859.db2.gz SNRIWYCQRNGHEQ-JTQLQIEISA-N 0 0 185.267 0.932 10 0 ACAERN CCn1c(C)ccc(C(N)=S)c1=O 82669336 573151860 /nfs/dbraw/zinc/15/18/60/573151860.db2.gz IECBUOKDTJRWPT-UHFFFAOYSA-N 0 0 196.275 0.811 10 0 ACAERN [NH3+][C@H](CCC(=O)[O-])C1CCC1 104668015 573151879 /nfs/dbraw/zinc/15/18/79/573151879.db2.gz PQIPUIGOOVPCJO-SSDOTTSWSA-N 0 0 157.213 0.979 10 0 ACAERN CONC(=O)NC[C@H](C)C[C@@H](C)O 308504516 573151887 /nfs/dbraw/zinc/15/18/87/573151887.db2.gz YNQONUSSIZXZPK-RNFRBKRXSA-N 0 0 190.243 0.254 10 0 ACAERN CCCC(=O)[C@H]1CN(C)CCO1 85792644 573151891 /nfs/dbraw/zinc/15/18/91/573151891.db2.gz ZMNVEQFJOOODME-SECBINFHSA-N 0 0 171.240 0.686 10 0 ACAERN Cc1nc(F)ccc1[C@@H]([NH3+])C(=O)[O-] 104666262 573151914 /nfs/dbraw/zinc/15/19/14/573151914.db2.gz LVMWRVBKSHJJQZ-SSDOTTSWSA-N 0 0 184.170 0.614 10 0 ACAERN CCO[C@H](O)[C@@H]1OCC(C)(C)C1=O 238291539 573151935 /nfs/dbraw/zinc/15/19/35/573151935.db2.gz RRXXKYBGBWAQPL-SVRRBLITSA-N 0 0 188.223 0.335 10 0 ACAERN C/C=C/C(=O)OCc1ncnn1C 308287507 573151938 /nfs/dbraw/zinc/15/19/38/573151938.db2.gz FCODPYKDEOSNBA-ONEGZZNKSA-N 0 0 181.195 0.434 10 0 ACAERN Cc1cc(NCCCC(N)=O)ncn1 40727259 573151959 /nfs/dbraw/zinc/15/19/59/573151959.db2.gz JTDFXLFWCWMREJ-UHFFFAOYSA-N 0 0 194.238 0.462 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ccc(F)nc1 104668317 573151971 /nfs/dbraw/zinc/15/19/71/573151971.db2.gz IZBBRUOHWGDAAG-LURJTMIESA-N 0 0 184.170 0.695 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(C)cn1 104667829 573151994 /nfs/dbraw/zinc/15/19/94/573151994.db2.gz CXMMSIKPMAKLOV-SECBINFHSA-N 0 0 164.208 0.979 10 0 ACAERN COCCN(C)C(=O)C1=CCCO1 308504513 573152003 /nfs/dbraw/zinc/15/20/03/573152003.db2.gz YNQIRIOUQBIBEX-UHFFFAOYSA-N 0 0 185.223 0.395 10 0 ACAERN CN(C(N)=S)N1CCCCC1 238292716 573152052 /nfs/dbraw/zinc/15/20/52/573152052.db2.gz HPCMRXYNVNLWRR-UHFFFAOYSA-N 0 0 173.285 0.563 10 0 ACAERN C[NH2+][C@H](c1ccccc1)[C@H](N)C(=O)[O-] 259346654 573152071 /nfs/dbraw/zinc/15/20/71/573152071.db2.gz KMVDTIWMTMVGGS-DTWKUNHWSA-N 0 0 194.234 0.359 10 0 ACAERN CCC[C@@H](O)[C@H]1CN(C)CCO1 85793583 573152074 /nfs/dbraw/zinc/15/20/74/573152074.db2.gz IPIATTZGOSCGOE-RKDXNWHRSA-N 0 0 173.256 0.478 10 0 ACAERN CC(=O)[C@H](N)c1ncccc1F 104668795 573152125 /nfs/dbraw/zinc/15/21/25/573152125.db2.gz PFKPXOXZBYNLGB-ZETCQYMHSA-N 0 0 168.171 0.810 10 0 ACAERN CCC(=O)[C@@H]1CN(C)CCO1 85792567 573152127 /nfs/dbraw/zinc/15/21/27/573152127.db2.gz VEEVRRVTAMZSLH-QMMMGPOBSA-N 0 0 157.213 0.296 10 0 ACAERN CC(=O)[C@H](N)c1ccc(C)cn1 104667831 573152136 /nfs/dbraw/zinc/15/21/36/573152136.db2.gz CXMMSIKPMAKLOV-VIFPVBQESA-N 0 0 164.208 0.979 10 0 ACAERN O=C1OCCN(Cc2ccco2)C1=O 259348426 573152140 /nfs/dbraw/zinc/15/21/40/573152140.db2.gz OIMZTJAVAQLRLY-UHFFFAOYSA-N 0 0 195.174 0.165 10 0 ACAERN CCSc1n[nH]nc1C(N)=O 238292582 573152147 /nfs/dbraw/zinc/15/21/47/573152147.db2.gz PKUUDWYBSQWGOF-UHFFFAOYSA-N 0 0 172.213 0.016 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc(F)nc1 104667234 573152169 /nfs/dbraw/zinc/15/21/69/573152169.db2.gz LWMQYXPSTVKINX-ZCFIWIBFSA-N 0 0 170.143 0.305 10 0 ACAERN CC(C)C[C@@H](O)[C@@H]1CN(C)CCO1 85793825 573152192 /nfs/dbraw/zinc/15/21/92/573152192.db2.gz USYXKRWAKUDVQP-ZJUUUORDSA-N 0 0 187.283 0.724 10 0 ACAERN CC(=O)Nc1ccc(N(C)N)cc1 238291652 573152215 /nfs/dbraw/zinc/15/22/15/573152215.db2.gz XDZDOUYCLSKXCU-UHFFFAOYSA-N 0 0 179.223 0.955 10 0 ACAERN CN(C)Cc1noc([C@@H](N)C2CC2)n1 85791925 573152219 /nfs/dbraw/zinc/15/22/19/573152219.db2.gz JJFLSWVNTKWYFB-QMMMGPOBSA-N 0 0 196.254 0.541 10 0 ACAERN C[NH2+][C@@H](c1cc[nH]c1)[C@@H]1COCCN1 259346807 573152245 /nfs/dbraw/zinc/15/22/45/573152245.db2.gz KNLVWKYRQXVEMV-UWVGGRQHSA-N 0 0 195.266 0.264 10 0 ACAERN Cc1cc([C@H]([NH3+])C(=O)[O-])c[nH]c1=O 104668488 573152250 /nfs/dbraw/zinc/15/22/50/573152250.db2.gz NUHWINVEUPEVMH-LURJTMIESA-N 0 0 182.179 0.180 10 0 ACAERN CC(=O)[C@@H](N)c1cccc(O)c1 104666640 573152261 /nfs/dbraw/zinc/15/22/61/573152261.db2.gz OXNXLGIUDVSFMJ-SECBINFHSA-N 0 0 165.192 0.981 10 0 ACAERN C[NH2+][C@H](c1cc[nH]c1)[C@@H]1COCCN1 259346810 573152263 /nfs/dbraw/zinc/15/22/63/573152263.db2.gz KNLVWKYRQXVEMV-VHSXEESVSA-N 0 0 195.266 0.264 10 0 ACAERN CCc1ccncc1[C@@H]([NH3+])C(=O)[O-] 104667918 573152283 /nfs/dbraw/zinc/15/22/83/573152283.db2.gz MBXSSMVYKKAIKN-MRVPVSSYSA-N 0 0 180.207 0.728 10 0 ACAERN Cn1[nH]c2cc(N)ccc2c1=O 258554468 573152285 /nfs/dbraw/zinc/15/22/85/573152285.db2.gz PSQDBDZAOJGOJS-UHFFFAOYSA-N 0 0 163.180 0.449 10 0 ACAERN C[C@H](O)CC(C)(C)c1cnnn1C 642853903 573152291 /nfs/dbraw/zinc/15/22/91/573152291.db2.gz WZMUFTQIWCVYPT-ZETCQYMHSA-N 0 0 183.255 0.702 10 0 ACAERN CC(=O)[C@@H](N)c1ncccc1F 104668798 573152326 /nfs/dbraw/zinc/15/23/26/573152326.db2.gz PFKPXOXZBYNLGB-SSDOTTSWSA-N 0 0 168.171 0.810 10 0 ACAERN CC[C@@H]1O[C@@H]1C(=O)[C@@H]1OC1(C)C 238291516 573152346 /nfs/dbraw/zinc/15/23/46/573152346.db2.gz XAYLZBSQTZXLGD-GEVIPFJHSA-N 0 0 170.208 0.910 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cccc(F)n1 104668061 573152368 /nfs/dbraw/zinc/15/23/68/573152368.db2.gz FPWRFFMTUHSOQB-RXMQYKEDSA-N 0 0 184.170 0.695 10 0 ACAERN [NH3+]CC[C@@H]1CCCN1C(=O)[O-] 89223429 573152370 /nfs/dbraw/zinc/15/23/70/573152370.db2.gz KZDLERILEHMKCX-LURJTMIESA-N 0 0 158.201 0.478 10 0 ACAERN CCOC(=O)CN1CCO[C@H]2C[C@H]21 308288980 573152375 /nfs/dbraw/zinc/15/23/75/573152375.db2.gz CVQBWQVBLTWOOG-SFYZADRCSA-N 0 0 185.223 0.023 10 0 ACAERN CCOC(=O)CN1CCO[C@@H]2C[C@@H]21 308288979 573152380 /nfs/dbraw/zinc/15/23/80/573152380.db2.gz CVQBWQVBLTWOOG-JGVFFNPUSA-N 0 0 185.223 0.023 10 0 ACAERN CCS[C@H]1C=NC(C(N)=O)=CN1C 238291554 573152383 /nfs/dbraw/zinc/15/23/83/573152383.db2.gz CVIRMTSTQKBVIX-ZETCQYMHSA-N 0 0 199.279 0.409 10 0 ACAERN CN1CCO[C@H](c2ncc(N)cn2)C1 85792149 573152498 /nfs/dbraw/zinc/15/24/98/573152498.db2.gz XROXIDPRVLRKES-QMMMGPOBSA-N 0 0 194.238 0.062 10 0 ACAERN CC[C@@H](C)N1C(=O)OCC[C@H]1CO 259345744 573152387 /nfs/dbraw/zinc/15/23/87/573152387.db2.gz OEGHKAXCASBLJD-SFYZADRCSA-N 0 0 187.239 0.988 10 0 ACAERN CN1CCO[C@@H](C(=O)c2ccoc2)C1 85792858 573152401 /nfs/dbraw/zinc/15/24/01/573152401.db2.gz ZBNVGHPYQHESQJ-SECBINFHSA-N 0 0 195.218 0.793 10 0 ACAERN CC(=O)[C@H](N)c1ccoc1 104667869 573152430 /nfs/dbraw/zinc/15/24/30/573152430.db2.gz BBFLSALWBAUYKQ-ZETCQYMHSA-N 0 0 139.154 0.868 10 0 ACAERN CN1CCO[C@H]([C@H](O)CC2CC2)C1 85793620 573152435 /nfs/dbraw/zinc/15/24/35/573152435.db2.gz GQHKMFXOZFYNNQ-ZJUUUORDSA-N 0 0 185.267 0.478 10 0 ACAERN CCc1cc(=O)[nH]c(CN(C)C)n1 85792201 573152664 /nfs/dbraw/zinc/15/26/64/573152664.db2.gz ZWTJTOKAVXTJDW-UHFFFAOYSA-N 0 0 181.239 0.394 10 0 ACAERN CC(=O)[C@@H](N)c1cc[nH]c(=O)c1 104668783 573152686 /nfs/dbraw/zinc/15/26/86/573152686.db2.gz JWTHCBHHLBNCOP-MRVPVSSYSA-N 0 0 166.180 0.376 10 0 ACAERN CC(=O)[C@H](N)c1c(N)cccc1F 104668741 573152724 /nfs/dbraw/zinc/15/27/24/573152724.db2.gz VMCBGSABVFKFQW-VIFPVBQESA-N 0 0 182.198 0.997 10 0 ACAERN O=C([O-])C1(C[NH2+]C[C@@H]2CCCO2)CC1 258554971 573152760 /nfs/dbraw/zinc/15/27/60/573152760.db2.gz AZPCYQUSULUJGQ-QMMMGPOBSA-N 0 0 199.250 0.620 10 0 ACAERN CCS[C@H]1C=CC(C(N)=O)=CN1C 238291500 573152774 /nfs/dbraw/zinc/15/27/74/573152774.db2.gz QTRCGMGZQTVKDG-QMMMGPOBSA-N 0 0 198.291 0.936 10 0 ACAERN O=c1nc2c(c(CCO)[nH]1)CCCC2 107291489 573152775 /nfs/dbraw/zinc/15/27/75/573152775.db2.gz DFNLIWVSBGMSQN-UHFFFAOYSA-N 0 0 194.234 0.596 10 0 ACAERN CCCC(=O)[C@@H]1CN(C)CCO1 85792641 573152819 /nfs/dbraw/zinc/15/28/19/573152819.db2.gz ZMNVEQFJOOODME-VIFPVBQESA-N 0 0 171.240 0.686 10 0 ACAERN Cc1cc(N(C)N)nc2[nH]nc(N)c12 238292424 573152853 /nfs/dbraw/zinc/15/28/53/573152853.db2.gz RKLJFNVFXJCIBH-UHFFFAOYSA-N 0 0 192.226 0.158 10 0 ACAERN O=C1[C@H](O)CCCN1C[C@@H]1CCCO1 259345585 573152881 /nfs/dbraw/zinc/15/28/81/573152881.db2.gz JKMPZQZSBRIYGV-DTWKUNHWSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@@H](CO)CSCC1COC1 393615281 573152945 /nfs/dbraw/zinc/15/29/45/573152945.db2.gz JLNUQBLPMIPSHB-ZETCQYMHSA-N 0 0 176.281 0.994 10 0 ACAERN CCc1noc(NC(=N)NC)n1 238292616 573152947 /nfs/dbraw/zinc/15/29/47/573152947.db2.gz LSTWORUFLZCKMY-UHFFFAOYSA-N 0 0 169.188 0.198 10 0 ACAERN CC(C)(C)Cc1nc(N)cc(=O)[nH]1 82673438 573152952 /nfs/dbraw/zinc/15/29/52/573152952.db2.gz YMYNSDBUOBRBPS-UHFFFAOYSA-N 0 0 181.239 0.941 10 0 ACAERN O=C1[C@@H](O)CCCN1C[C@H]1CCCO1 259345582 573152973 /nfs/dbraw/zinc/15/29/73/573152973.db2.gz JKMPZQZSBRIYGV-BDAKNGLRSA-N 0 0 199.250 0.149 10 0 ACAERN Cc1cc(COC(=O)[C@@H](C)O)on1 308283855 573152980 /nfs/dbraw/zinc/15/29/80/573152980.db2.gz XYESWICTRMESTD-ZCFIWIBFSA-N 0 0 185.179 0.407 10 0 ACAERN CC(=O)[C@H](N)c1cccc(CO)c1 104667810 573152983 /nfs/dbraw/zinc/15/29/83/573152983.db2.gz UMMMEJUZXVBCOS-JTQLQIEISA-N 0 0 179.219 0.768 10 0 ACAERN CCO[C@H](O)[C@@H](O)C(C)C 238291444 573153027 /nfs/dbraw/zinc/15/30/27/573153027.db2.gz PWTMPSCOKUKGHC-BQBZGAKWSA-N 0 0 148.202 0.358 10 0 ACAERN O=C1CNCC[C@@H]1C1CCC1 258544036 573153052 /nfs/dbraw/zinc/15/30/52/573153052.db2.gz OUVBBFAZULNZGY-MRVPVSSYSA-N 0 0 153.225 0.965 10 0 ACAERN CC(C)C[C@H](O)[C@@H]1CN(C)CCO1 85793824 573153060 /nfs/dbraw/zinc/15/30/60/573153060.db2.gz USYXKRWAKUDVQP-UWVGGRQHSA-N 0 0 187.283 0.724 10 0 ACAERN C[C@H](OC(=O)C[C@H]1C[C@H]1C)C(N)=O 308282311 573153062 /nfs/dbraw/zinc/15/30/62/573153062.db2.gz XMBYOHRSXSFQRD-DSYKOEDSSA-N 0 0 185.223 0.450 10 0 ACAERN CNc1nc(N(C)C)nc2n[nH]cc12 89222316 573153086 /nfs/dbraw/zinc/15/30/86/573153086.db2.gz WLCGJEIMGZCDGQ-UHFFFAOYSA-N 0 0 192.226 0.461 10 0 ACAERN C[C@H](OC(=O)C[C@@H]1C[C@H]1C)C(N)=O 308282316 573153101 /nfs/dbraw/zinc/15/31/01/573153101.db2.gz XMBYOHRSXSFQRD-VQVTYTSYSA-N 0 0 185.223 0.450 10 0 ACAERN CC(=O)[C@H](N)c1ccnc(C)c1 104667863 573153103 /nfs/dbraw/zinc/15/31/03/573153103.db2.gz LBEOUTCEGRRCJM-VIFPVBQESA-N 0 0 164.208 0.979 10 0 ACAERN CN1CCO[C@H]([C@H](O)c2ccoc2)C1 85793945 573153126 /nfs/dbraw/zinc/15/31/26/573153126.db2.gz DTFRXYCAZJVPAM-VHSXEESVSA-N 0 0 197.234 0.644 10 0 ACAERN Cc1cc([C@H]([NH3+])C(=O)[O-])cnc1F 104667390 573153146 /nfs/dbraw/zinc/15/31/46/573153146.db2.gz VYBKUHUICSVPCV-LURJTMIESA-N 0 0 184.170 0.614 10 0 ACAERN N[C@@H](c1nccs1)[S@](=O)[O-] 115005592 573153172 /nfs/dbraw/zinc/15/31/72/573153172.db2.gz HYAIHOPQIPDKMB-GSVOUGTGSA-N 0 0 178.238 0.322 10 0 ACAERN CCC[C@@H]1[NH2+]C[C@@H]1C(=O)[O-] 258552693 573153178 /nfs/dbraw/zinc/15/31/78/573153178.db2.gz PPRXWRSONQTQEP-WDSKDSINSA-N 0 0 143.186 0.459 10 0 ACAERN CCc1nnc2n1NC(=O)C=C(C)N2 238291687 573153179 /nfs/dbraw/zinc/15/31/79/573153179.db2.gz QRSREBPMDAOBAN-UHFFFAOYSA-N 0 0 193.210 0.240 10 0 ACAERN Cn1cccc1CNCc1nnco1 308506716 573153211 /nfs/dbraw/zinc/15/32/11/573153211.db2.gz FVCOJYOSJMJXRS-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN C/C=C/[C@@H](O)COCC 238292480 573153233 /nfs/dbraw/zinc/15/32/33/573153233.db2.gz IMTZOUZMBINKTI-OHCKJTPYSA-N 0 0 130.187 0.960 10 0 ACAERN C[C@@H](N)c1nc(CN(C)C)no1 85791861 573153237 /nfs/dbraw/zinc/15/32/37/573153237.db2.gz ZHHAJMZCWDLKLG-RXMQYKEDSA-N 0 0 170.216 0.151 10 0 ACAERN CC[C@H](C)[C@@H](O)c1cnnn1C 642853952 573153262 /nfs/dbraw/zinc/15/32/62/573153262.db2.gz VBQAMWBFCGDHGJ-POYBYMJQSA-N 0 0 169.228 0.312 10 0 ACAERN C[C@H](O)COc1cccnc1C=O 308284259 573153303 /nfs/dbraw/zinc/15/33/03/573153303.db2.gz YGSUTQPDRPRHGD-ZETCQYMHSA-N 0 0 181.191 0.654 10 0 ACAERN COC(=O)[C@@]1(C(C)C)CC(=O)N1 215531186 573153319 /nfs/dbraw/zinc/15/33/19/573153319.db2.gz OXFJMIFDIBTNBQ-QMMMGPOBSA-N 0 0 171.196 0.074 10 0 ACAERN CN(C)CC(=O)c1cnccc1N 85793142 573153321 /nfs/dbraw/zinc/15/33/21/573153321.db2.gz ZYYKVKCTVSIROD-UHFFFAOYSA-N 0 0 179.223 0.408 10 0 ACAERN C[N@@H+]1CCC[C@H]1[C@@H](F)CC(=O)[O-] 238291636 573153345 /nfs/dbraw/zinc/15/33/45/573153345.db2.gz IOONJMICVDJHII-BQBZGAKWSA-N 0 0 175.203 0.893 10 0 ACAERN CN1CCO[C@@H]([C@H](O)c2ccco2)C1 85793963 573153410 /nfs/dbraw/zinc/15/34/10/573153410.db2.gz IXTSYHSYVIIIJQ-NXEZZACHSA-N 0 0 197.234 0.644 10 0 ACAERN CN1CCO[C@@H](C(=O)C(C)(C)C)C1 85792577 573153435 /nfs/dbraw/zinc/15/34/35/573153435.db2.gz WFYQRPKIVIXBEM-MRVPVSSYSA-N 0 0 185.267 0.932 10 0 ACAERN CC[C@@H]1O[C@H](OC)CC1=O 238292300 573153459 /nfs/dbraw/zinc/15/34/59/573153459.db2.gz ZLVMGYFMIGRZRF-BQBZGAKWSA-N 0 0 144.170 0.727 10 0 ACAERN CC(=O)[C@H](N)c1ccc(O)cc1 104667781 573153470 /nfs/dbraw/zinc/15/34/70/573153470.db2.gz ITFBJOBKGGQSMB-VIFPVBQESA-N 0 0 165.192 0.981 10 0 ACAERN CCn1ncnc1[C@@H](O)[C@@H](O)C(C)C 308505480 573153474 /nfs/dbraw/zinc/15/34/74/573153474.db2.gz YTRCPZLDGVJBEH-YUMQZZPRSA-N 0 0 199.254 0.348 10 0 ACAERN Nc1cc([C@H]([NH3+])CC(=O)[O-])ccn1 104666924 573153511 /nfs/dbraw/zinc/15/35/11/573153511.db2.gz XAMWDZSBIWGYAK-ZCFIWIBFSA-N 0 0 181.195 0.138 10 0 ACAERN CN(C)CC(=O)c1csc(N)n1 238291609 573153518 /nfs/dbraw/zinc/15/35/18/573153518.db2.gz XLVMJDUVBDNQEO-UHFFFAOYSA-N 0 0 185.252 0.470 10 0 ACAERN C[NH2+][C@@H](c1cc[nH]c1)[C@H]1COCCN1 259346813 573153528 /nfs/dbraw/zinc/15/35/28/573153528.db2.gz KNLVWKYRQXVEMV-ZJUUUORDSA-N 0 0 195.266 0.264 10 0 ACAERN CCC[C@@H](O)[C@@H]1CN(C)CCO1 85793581 573153557 /nfs/dbraw/zinc/15/35/57/573153557.db2.gz IPIATTZGOSCGOE-BDAKNGLRSA-N 0 0 173.256 0.478 10 0 ACAERN O=C1NNC[C@@H]2CCC[C@@H]12 258554481 573153585 /nfs/dbraw/zinc/15/35/85/573153585.db2.gz PTPISAXWIIUPJS-NTSWFWBYSA-N 0 0 140.186 0.037 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)[C@H](C)C1CC1 308282814 573153586 /nfs/dbraw/zinc/15/35/86/573153586.db2.gz XRKNMRXTSFBSRH-CSMHCCOUSA-N 0 0 185.267 0.918 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1C[NH2+]C[C@@H]1CCCO1 258553009 573153604 /nfs/dbraw/zinc/15/36/04/573153604.db2.gz AVBBXKZDRBINFY-HRDYMLBCSA-N 0 0 199.250 0.476 10 0 ACAERN CCO[C@H](O)[C@H]1CCCC[C@@H]1O 238291638 573153622 /nfs/dbraw/zinc/15/36/22/573153622.db2.gz DWZCTFHGVGAVKI-CIUDSAMLSA-N 0 0 174.240 0.892 10 0 ACAERN CCC[C@H](O)[C@H]1CN(C)CCO1 85793582 573153731 /nfs/dbraw/zinc/15/37/31/573153731.db2.gz IPIATTZGOSCGOE-DTWKUNHWSA-N 0 0 173.256 0.478 10 0 ACAERN NC(n1ccnc1)n1ccnc1 115013771 573153744 /nfs/dbraw/zinc/15/37/44/573153744.db2.gz HBPTWIBLUCHDMI-UHFFFAOYSA-N 0 0 163.184 0.043 10 0 ACAERN COCNC(=O)c1cc(C)on1 115051817 573153675 /nfs/dbraw/zinc/15/36/75/573153675.db2.gz CLVMJAVDTSYOHN-UHFFFAOYSA-N 0 0 170.168 0.317 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ccc[nH]c1=O 104668807 573153954 /nfs/dbraw/zinc/15/39/54/573153954.db2.gz NGDVWUBVPULIPI-LURJTMIESA-N 0 0 182.179 0.262 10 0 ACAERN O=C([O-])C1(C[NH2+]C[C@H]2CCCO2)CC1 258554968 573153704 /nfs/dbraw/zinc/15/37/04/573153704.db2.gz AZPCYQUSULUJGQ-MRVPVSSYSA-N 0 0 199.250 0.620 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(F)cc1N 104667820 573153714 /nfs/dbraw/zinc/15/37/14/573153714.db2.gz OSWSFCDPMZJHML-SECBINFHSA-N 0 0 182.198 0.997 10 0 ACAERN CC(C)[C@H](O)[C@@H]1CN(C)CCO1 85793763 573153751 /nfs/dbraw/zinc/15/37/51/573153751.db2.gz JOKQMZIOLHTACN-IUCAKERBSA-N 0 0 173.256 0.334 10 0 ACAERN C[C@]1([P@@](C)(=O)[O-])[NH2+]CCS1 115053054 573153939 /nfs/dbraw/zinc/15/39/39/573153939.db2.gz XGAGVGSMWMFFHR-RXMQYKEDSA-N 0 0 181.197 0.897 10 0 ACAERN CC(C)CC(=O)[C@H]1CN(C)CCO1 85792739 573153963 /nfs/dbraw/zinc/15/39/63/573153963.db2.gz SNRIWYCQRNGHEQ-SNVBAGLBSA-N 0 0 185.267 0.932 10 0 ACAERN CC(=O)[C@@]1(O)CCCOC1 115098110 573159927 /nfs/dbraw/zinc/15/99/27/573159927.db2.gz FCHPWVRCILIYOC-SSDOTTSWSA-N 0 0 144.170 0.117 10 0 ACAERN O=C1C[C@H](Nc2cn[nH]c2)CCCN1 82667832 573154000 /nfs/dbraw/zinc/15/40/00/573154000.db2.gz KTYYVTDEDZKGGU-SSDOTTSWSA-N 0 0 194.238 0.490 10 0 ACAERN CC(=O)[C@@H](N)c1cc(N)ccc1F 104668756 573154010 /nfs/dbraw/zinc/15/40/10/573154010.db2.gz FKBRRPDWTOMEQI-SECBINFHSA-N 0 0 182.198 0.997 10 0 ACAERN CC(=O)[C@@H](N)c1ccncc1F 104668804 573154041 /nfs/dbraw/zinc/15/40/41/573154041.db2.gz AZQZTKYKFRFKBU-MRVPVSSYSA-N 0 0 168.171 0.810 10 0 ACAERN COc1c(C)nn(C)c1OC 258543935 573154057 /nfs/dbraw/zinc/15/40/57/573154057.db2.gz OSTBPYNBWZWOEH-UHFFFAOYSA-N 0 0 156.185 0.746 10 0 ACAERN O=Cc1ccnc2c1OCC2 258543914 573154066 /nfs/dbraw/zinc/15/40/66/573154066.db2.gz OSIPYJMNJGUTSE-UHFFFAOYSA-N 0 0 149.149 0.829 10 0 ACAERN COC(=O)c1nn(C)c2c1CCCN2 257954091 573154067 /nfs/dbraw/zinc/15/40/67/573154067.db2.gz GBAKEOZKGMRFJS-UHFFFAOYSA-N 0 0 195.222 0.565 10 0 ACAERN CC(C)C(=O)[C@H]1CN(C)CCO1 85792640 573154072 /nfs/dbraw/zinc/15/40/72/573154072.db2.gz ZVDUYJPJAWOGEJ-MRVPVSSYSA-N 0 0 171.240 0.542 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1C[NH2+]C1CC1 258554852 573154081 /nfs/dbraw/zinc/15/40/81/573154081.db2.gz AYCDVNDISSCSGF-VDTYLAMSSA-N 0 0 155.197 0.459 10 0 ACAERN CCOC[C@H](SC)C(N)=O 238292539 573154086 /nfs/dbraw/zinc/15/40/86/573154086.db2.gz PVFIFPKKGSNZIB-YFKPBYRVSA-N 0 0 163.242 0.240 10 0 ACAERN CC(O)=CC(=O)C(F)(F)F 101149155 573154124 /nfs/dbraw/zinc/15/41/24/573154124.db2.gz KWEIKMCNZOQLCQ-UHFFFAOYSA-N 0 0 153.079 0.911 10 0 ACAERN CCc1nc(C2(CO)COC2)[nH]c1C 258542375 573154147 /nfs/dbraw/zinc/15/41/47/573154147.db2.gz JUGVPHKFEWCSGO-UHFFFAOYSA-N 0 0 196.250 0.541 10 0 ACAERN COc1ccc([C@H](N)NN)c(C)c1C 259348311 573154202 /nfs/dbraw/zinc/15/42/02/573154202.db2.gz JRYVCNLNHNHYAG-SNVBAGLBSA-N 0 0 195.266 0.733 10 0 ACAERN CC(C)[C@@H](O)CC(=O)NCC(F)F 308284096 573154220 /nfs/dbraw/zinc/15/42/20/573154220.db2.gz YDRUWBSNMUHMPN-LURJTMIESA-N 0 0 195.209 0.775 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(O)cc1 104667786 573154224 /nfs/dbraw/zinc/15/42/24/573154224.db2.gz ITFBJOBKGGQSMB-SECBINFHSA-N 0 0 165.192 0.981 10 0 ACAERN CN1CCO[C@@H]([C@H](O)c2ccoc2)C1 85793946 573154225 /nfs/dbraw/zinc/15/42/25/573154225.db2.gz DTFRXYCAZJVPAM-NXEZZACHSA-N 0 0 197.234 0.644 10 0 ACAERN CC[C@@H]1[C@@H]2CNC(=O)[C@@H]21 257954088 573154523 /nfs/dbraw/zinc/15/45/23/573154523.db2.gz GAYONPDBXKVMBS-NGJCXOISSA-N 0 0 125.171 0.388 10 0 ACAERN CC[C@@H](O)[C@H]1CN(C)CCO1 85793761 573154303 /nfs/dbraw/zinc/15/43/03/573154303.db2.gz MMDIKWIQBNYGAC-HTQZYQBOSA-N 0 0 159.229 0.088 10 0 ACAERN Cn1cnnc1CNCc1cocn1 308505744 573154310 /nfs/dbraw/zinc/15/43/10/573154310.db2.gz DZICZFOVJBMREC-UHFFFAOYSA-N 0 0 193.210 0.093 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cnc2cc[nH]c2c1 89221696 573154312 /nfs/dbraw/zinc/15/43/12/573154312.db2.gz HIWFEPQJWAXYOA-QMMMGPOBSA-N 0 0 191.190 0.647 10 0 ACAERN CC(C)[C@@H](O)CC(=O)NCC1CC1 308283898 573154333 /nfs/dbraw/zinc/15/43/33/573154333.db2.gz XYRMDMGXUNILCC-VIFPVBQESA-N 0 0 185.267 0.920 10 0 ACAERN Cn1cc(CNCc2cc[nH]c2)nn1 308506237 573154335 /nfs/dbraw/zinc/15/43/35/573154335.db2.gz FODAKXOVVBKXRB-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN CON(C)CC(=O)N(C)CC(C)C 308507016 573154352 /nfs/dbraw/zinc/15/43/52/573154352.db2.gz ZUWMWPMDQZJTDV-UHFFFAOYSA-N 0 0 188.271 0.594 10 0 ACAERN CCn1[n-]c2c(c1=O)C[NH2+]C2 258552658 573154393 /nfs/dbraw/zinc/15/43/93/573154393.db2.gz PPFIJUGVIIQSPS-UHFFFAOYSA-N 0 0 153.185 0.212 10 0 ACAERN CC(=O)[C@H](N)c1ccncc1F 104668802 573154397 /nfs/dbraw/zinc/15/43/97/573154397.db2.gz AZQZTKYKFRFKBU-QMMMGPOBSA-N 0 0 168.171 0.810 10 0 ACAERN C[C@H](OC(=O)C[C@H]1C[C@@H]1C)C(N)=O 308282313 573154407 /nfs/dbraw/zinc/15/44/07/573154407.db2.gz XMBYOHRSXSFQRD-LYFYHCNISA-N 0 0 185.223 0.450 10 0 ACAERN CC(=O)[C@@H](N)c1c(N)cccc1F 104668745 573154414 /nfs/dbraw/zinc/15/44/14/573154414.db2.gz VMCBGSABVFKFQW-SECBINFHSA-N 0 0 182.198 0.997 10 0 ACAERN CCn1ncnc1[C@@H](O)[C@H](O)C(C)C 308505478 573154455 /nfs/dbraw/zinc/15/44/55/573154455.db2.gz YTRCPZLDGVJBEH-SFYZADRCSA-N 0 0 199.254 0.348 10 0 ACAERN CN1CCO[C@H](C(=O)c2ccoc2)C1 85792856 573154464 /nfs/dbraw/zinc/15/44/64/573154464.db2.gz ZBNVGHPYQHESQJ-VIFPVBQESA-N 0 0 195.218 0.793 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ccnc(F)c1 104667240 573154519 /nfs/dbraw/zinc/15/45/19/573154519.db2.gz RZMPFSNCTXNCAF-LURJTMIESA-N 0 0 184.170 0.695 10 0 ACAERN NO[C@@H](CO)c1cccc(F)c1 258543895 573154496 /nfs/dbraw/zinc/15/44/96/573154496.db2.gz ORWXIMBKRMAJQF-QMMMGPOBSA-N 0 0 171.171 0.749 10 0 ACAERN CC(=O)[C@@H](N)c1ccncc1C 104667850 573154504 /nfs/dbraw/zinc/15/45/04/573154504.db2.gz MDZJMFVDGJPRMV-SECBINFHSA-N 0 0 164.208 0.979 10 0 ACAERN COCC(=O)N(C)c1ccnn1C 308506485 573154507 /nfs/dbraw/zinc/15/45/07/573154507.db2.gz ZISBPRIZKQTQTL-UHFFFAOYSA-N 0 0 183.211 0.029 10 0 ACAERN O=C1NNC[C@@H]2CCC[C@H]12 258554486 573154799 /nfs/dbraw/zinc/15/47/99/573154799.db2.gz PTPISAXWIIUPJS-WDSKDSINSA-N 0 0 140.186 0.037 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1C[NH2+]C1CC1 258554847 573154548 /nfs/dbraw/zinc/15/45/48/573154548.db2.gz AYCDVNDISSCSGF-FSPLSTOPSA-N 0 0 155.197 0.459 10 0 ACAERN CN1CCO[C@H]([C@H](N)c2ccco2)C1 85796387 573154551 /nfs/dbraw/zinc/15/45/51/573154551.db2.gz PDHLHZXQGGCUEK-VHSXEESVSA-N 0 0 196.250 0.610 10 0 ACAERN CC[C@H](O)[C@H]1CN(C)CCO1 85793760 573154568 /nfs/dbraw/zinc/15/45/68/573154568.db2.gz MMDIKWIQBNYGAC-JGVFFNPUSA-N 0 0 159.229 0.088 10 0 ACAERN CCCCOC[C@H](O)CN(C)OC 308505634 573154578 /nfs/dbraw/zinc/15/45/78/573154578.db2.gz ZAQTZMYIABXERE-SECBINFHSA-N 0 0 191.271 0.657 10 0 ACAERN CN(C)CC(=O)c1ccnn1C 85792953 573154596 /nfs/dbraw/zinc/15/45/96/573154596.db2.gz DSSQHYIQJQBUKP-UHFFFAOYSA-N 0 0 167.212 0.164 10 0 ACAERN CC[C@](C)(O)C[C@H](C)O 115011735 573154617 /nfs/dbraw/zinc/15/46/17/573154617.db2.gz UFPKCZXPUJSYMN-BQBZGAKWSA-N 0 0 132.203 0.918 10 0 ACAERN CO[C@@H](C)CCNc1ncc(N)cn1 308506167 573154632 /nfs/dbraw/zinc/15/46/32/573154632.db2.gz FIBMNVWIKBHVSU-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN CC(=O)[C@H](N)c1cccc(O)c1 104666634 573154637 /nfs/dbraw/zinc/15/46/37/573154637.db2.gz OXNXLGIUDVSFMJ-VIFPVBQESA-N 0 0 165.192 0.981 10 0 ACAERN CN1CCO[C@@H]([C@H](N)c2ccco2)C1 85796389 573154638 /nfs/dbraw/zinc/15/46/38/573154638.db2.gz PDHLHZXQGGCUEK-NXEZZACHSA-N 0 0 196.250 0.610 10 0 ACAERN C[C@H](N)c1nc(CN(C)C)no1 85791859 573154671 /nfs/dbraw/zinc/15/46/71/573154671.db2.gz ZHHAJMZCWDLKLG-YFKPBYRVSA-N 0 0 170.216 0.151 10 0 ACAERN CCn1ncnc1[C@H](O)[C@@H](O)C(C)C 308505476 573154677 /nfs/dbraw/zinc/15/46/77/573154677.db2.gz YTRCPZLDGVJBEH-JGVFFNPUSA-N 0 0 199.254 0.348 10 0 ACAERN O=c1nc2c(c(CCO)[nH]1)CCC2 107291460 573154723 /nfs/dbraw/zinc/15/47/23/573154723.db2.gz PYZAZGAXXVCIKJ-UHFFFAOYSA-N 0 0 180.207 0.206 10 0 ACAERN CCc1c(C)nc(CN(C)C)[nH]c1=O 85792217 573154767 /nfs/dbraw/zinc/15/47/67/573154767.db2.gz POFHPYVCKACFRU-UHFFFAOYSA-N 0 0 195.266 0.702 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1C[NH2+]C1CC1 258554843 573154742 /nfs/dbraw/zinc/15/47/42/573154742.db2.gz AYCDVNDISSCSGF-CAHLUQPWSA-N 0 0 155.197 0.459 10 0 ACAERN Cn1ncc2c1cc(C=O)n2C 258544004 573154778 /nfs/dbraw/zinc/15/47/78/573154778.db2.gz OUDZDDJMIROYMP-UHFFFAOYSA-N 0 0 163.180 0.724 10 0 ACAERN CO[C@H](CC(C)C)CN(C)N 258481915 573154785 /nfs/dbraw/zinc/15/47/85/573154785.db2.gz JGKJDQLLLSMAIS-MRVPVSSYSA-N 0 0 160.261 0.853 10 0 ACAERN Cc1cnc(N)c(C(=O)CN(C)C)c1 85793112 573154816 /nfs/dbraw/zinc/15/48/16/573154816.db2.gz YFLSXCJMQQAPHG-UHFFFAOYSA-N 0 0 193.250 0.717 10 0 ACAERN CCC[C@@H]1[NH2+]C[C@H]1C(=O)[O-] 258552689 573154829 /nfs/dbraw/zinc/15/48/29/573154829.db2.gz PPRXWRSONQTQEP-RITPCOANSA-N 0 0 143.186 0.459 10 0 ACAERN CC(C)C[C@@H](O)[C@H]1CN(C)CCO1 85793828 573154832 /nfs/dbraw/zinc/15/48/32/573154832.db2.gz USYXKRWAKUDVQP-NXEZZACHSA-N 0 0 187.283 0.724 10 0 ACAERN COCC[C@@H](COC)NC(=O)OC 308282399 573154842 /nfs/dbraw/zinc/15/48/42/573154842.db2.gz YKHTXVFSLFZGPF-ZETCQYMHSA-N 0 0 191.227 0.394 10 0 ACAERN CN(c1ccccc1)c1nc(O)c[nH]1 238293775 573154843 /nfs/dbraw/zinc/15/48/43/573154843.db2.gz WHYXDKNFURFYQY-UHFFFAOYSA-N 0 0 189.218 0.609 10 0 ACAERN CCc1c(C=O)[nH]c(=S)[nH]c1=O 238292991 573154868 /nfs/dbraw/zinc/15/48/68/573154868.db2.gz BQMGVQGGOFUTGQ-UHFFFAOYSA-N 0 0 184.220 0.434 10 0 ACAERN COC(=O)[C@H](F)CN1[C@@H](C)C[C@@H]1C 308284606 573154895 /nfs/dbraw/zinc/15/48/95/573154895.db2.gz ZWZXXYBPSSRPQY-BIIVOSGPSA-N 0 0 189.230 0.980 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1C[NH2+]C[C@H]1CCCO1 258553007 573154909 /nfs/dbraw/zinc/15/49/09/573154909.db2.gz AVBBXKZDRBINFY-DJLDLDEBSA-N 0 0 199.250 0.476 10 0 ACAERN CCC[C@H]1[NH2+]C[C@H]1C(=O)[O-] 258552688 573154925 /nfs/dbraw/zinc/15/49/25/573154925.db2.gz PPRXWRSONQTQEP-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc(F)nc1 104667231 573154969 /nfs/dbraw/zinc/15/49/69/573154969.db2.gz LWMQYXPSTVKINX-LURJTMIESA-N 0 0 170.143 0.305 10 0 ACAERN COCCO[C@H](C)C(=O)NCCF 308506517 573154972 /nfs/dbraw/zinc/15/49/72/573154972.db2.gz ZLKPTPARVHUUDB-SSDOTTSWSA-N 0 0 193.218 0.124 10 0 ACAERN CCO[C@H]1CC(=O)[C@@H](C)CO1 238292945 573154979 /nfs/dbraw/zinc/15/49/79/573154979.db2.gz YKAAWRKXJBFEMD-POYBYMJQSA-N 0 0 158.197 0.975 10 0 ACAERN NC(=O)CNCc1coc(C2CC2)n1 308506134 573154983 /nfs/dbraw/zinc/15/49/83/573154983.db2.gz FFLSZZGPQLMHTG-UHFFFAOYSA-N 0 0 195.222 0.127 10 0 ACAERN CC(=O)[C@@H](N)c1ccccc1CO 104667826 573154984 /nfs/dbraw/zinc/15/49/84/573154984.db2.gz CCMHSNLYQOMJOM-SNVBAGLBSA-N 0 0 179.219 0.768 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CN(C)CCO1 85793765 573155010 /nfs/dbraw/zinc/15/50/10/573155010.db2.gz JOKQMZIOLHTACN-DTWKUNHWSA-N 0 0 173.256 0.334 10 0 ACAERN OC/C=C/CCCCO 115028287 573155024 /nfs/dbraw/zinc/15/50/24/573155024.db2.gz XTOMPNQYJOGYGA-DUXPYHPUSA-N 0 0 130.187 0.698 10 0 ACAERN CCc1nc(N)nc(CSC)n1 82664657 573155041 /nfs/dbraw/zinc/15/50/41/573155041.db2.gz UXOGTJDNWRUOTM-UHFFFAOYSA-N 0 0 184.268 0.879 10 0 ACAERN CC[C@@H]1SCCO[C@@H]1O 238293044 573155051 /nfs/dbraw/zinc/15/50/51/573155051.db2.gz ICZXOOBPNXOMBJ-WDSKDSINSA-N 0 0 148.227 0.847 10 0 ACAERN CCn1c(SC)nc(N)nc1=N 238292899 573155065 /nfs/dbraw/zinc/15/50/65/573155065.db2.gz NFOSMTQZNXLWPH-UHFFFAOYSA-N 0 0 185.256 0.082 10 0 ACAERN CC(C)C[C@H](CO)CS(C)(=O)=O 257957298 573155067 /nfs/dbraw/zinc/15/50/67/573155067.db2.gz AZHGSSQKHBZJSQ-MRVPVSSYSA-N 0 0 194.296 0.686 10 0 ACAERN C[C@@H]1CCN1C(N)=S 145968876 573155076 /nfs/dbraw/zinc/15/50/76/573155076.db2.gz MNRKTMQJNNILNO-SCSAIBSYSA-N 0 0 130.216 0.324 10 0 ACAERN Nc1ccc([C@@H]([NH3+])CC(=O)[O-])nc1 104667888 573155085 /nfs/dbraw/zinc/15/50/85/573155085.db2.gz SCTCRFVTBVSVQM-LURJTMIESA-N 0 0 181.195 0.138 10 0 ACAERN C[NH2+][C@H](c1ccccc1)[C@@H](N)C(=O)[O-] 259346659 573155104 /nfs/dbraw/zinc/15/51/04/573155104.db2.gz KMVDTIWMTMVGGS-RKDXNWHRSA-N 0 0 194.234 0.359 10 0 ACAERN Cc1nc(F)ccc1[C@H]([NH3+])C(=O)[O-] 104666260 573155111 /nfs/dbraw/zinc/15/51/11/573155111.db2.gz LVMWRVBKSHJJQZ-ZETCQYMHSA-N 0 0 184.170 0.614 10 0 ACAERN CN1CCO[C@H]([C@H](O)c2ccco2)C1 85793961 573155147 /nfs/dbraw/zinc/15/51/47/573155147.db2.gz IXTSYHSYVIIIJQ-VHSXEESVSA-N 0 0 197.234 0.644 10 0 ACAERN NOCC1(CCO)CCCC1 258544079 573155148 /nfs/dbraw/zinc/15/51/48/573155148.db2.gz OVGARKCSSUOUMQ-UHFFFAOYSA-N 0 0 159.229 0.820 10 0 ACAERN CC[C@H](NC(=O)C=C(C)C)C(N)=O 308506660 573155231 /nfs/dbraw/zinc/15/52/31/573155231.db2.gz ZMLANNDCWCRPQX-ZETCQYMHSA-N 0 0 184.239 0.333 10 0 ACAERN CCc1nnn2cc(N)cnc12 258543872 573155268 /nfs/dbraw/zinc/15/52/68/573155268.db2.gz OQVVUDHDUFOHLS-UHFFFAOYSA-N 0 0 163.184 0.269 10 0 ACAERN CN1C(=O)Cc2c1ccc(O)c2N 257954124 573155269 /nfs/dbraw/zinc/15/52/69/573155269.db2.gz GCYGNQNODAAMNF-UHFFFAOYSA-N 0 0 178.191 0.493 10 0 ACAERN CC[C@](C)(O)C[C@@H](C)O 115011732 573155277 /nfs/dbraw/zinc/15/52/77/573155277.db2.gz UFPKCZXPUJSYMN-RQJHMYQMSA-N 0 0 132.203 0.918 10 0 ACAERN NC(=S)c1cc(CO)ccn1 82668578 573155287 /nfs/dbraw/zinc/15/52/87/573155287.db2.gz WUIKRBNSHRZVEC-UHFFFAOYSA-N 0 0 168.221 0.208 10 0 ACAERN C[C@@H](CF)NC(=O)[C@@H](O)C(C)(C)C 308283636 573155305 /nfs/dbraw/zinc/15/53/05/573155305.db2.gz XYDYOEFFXAFLHZ-NKWVEPMBSA-N 0 0 191.246 0.868 10 0 ACAERN CC(=O)Cc1cnc(CCCO)o1 257957300 573155325 /nfs/dbraw/zinc/15/53/25/573155325.db2.gz GECLNKIRNPYFPE-UHFFFAOYSA-N 0 0 183.207 0.731 10 0 ACAERN Cc1c(C(N)=O)ccc(C(N)=O)c1C 115045269 573155377 /nfs/dbraw/zinc/15/53/77/573155377.db2.gz HHKKOKUCMRJPET-UHFFFAOYSA-N 0 0 192.218 0.501 10 0 ACAERN CC1=C2C=CC=C2[C@H]2C(=O)NC(=O)[C@@H]12 223917709 573155397 /nfs/dbraw/zinc/15/53/97/573155397.db2.gz NRLVNGUPQKFJMU-DTWKUNHWSA-N 0 0 187.198 0.702 10 0 ACAERN CCC[C@H](NN)c1ncnn1CCC 308505884 573155398 /nfs/dbraw/zinc/15/53/98/573155398.db2.gz YWWLGQCBVLSMTB-QMMMGPOBSA-N 0 0 197.286 0.993 10 0 ACAERN CNC(=O)C[N@H+](C)[C@H](C)C1CCC1 308283307 573155408 /nfs/dbraw/zinc/15/54/08/573155408.db2.gz YWKWWHRSCPGSQC-MRVPVSSYSA-N 0 0 184.283 0.853 10 0 ACAERN CCSc1c(NC(C)=O)c(=O)c1=O 238293428 573155423 /nfs/dbraw/zinc/15/54/23/573155423.db2.gz FGNUGMLMSBZGDX-UHFFFAOYSA-N 0 0 199.231 0.353 10 0 ACAERN C[NH2+][C@@H](c1ccccc1)[C@@H](N)C(=O)[O-] 259346651 573155425 /nfs/dbraw/zinc/15/54/25/573155425.db2.gz KMVDTIWMTMVGGS-BDAKNGLRSA-N 0 0 194.234 0.359 10 0 ACAERN CNOC[C@H]1CCCOC1 258542142 573155435 /nfs/dbraw/zinc/15/54/35/573155435.db2.gz OOSXUSGXWAENCF-ZETCQYMHSA-N 0 0 145.202 0.564 10 0 ACAERN CCO[C@H]1CC(=O)[C@H](C)CO1 238293055 573155441 /nfs/dbraw/zinc/15/54/41/573155441.db2.gz YKAAWRKXJBFEMD-HTRCEHHLSA-N 0 0 158.197 0.975 10 0 ACAERN O=C1CNCC[C@H]1C1CCC1 258544040 573155455 /nfs/dbraw/zinc/15/54/55/573155455.db2.gz OUVBBFAZULNZGY-QMMMGPOBSA-N 0 0 153.225 0.965 10 0 ACAERN OCc1cc(CF)on1 257954072 573155458 /nfs/dbraw/zinc/15/54/58/573155458.db2.gz GAFUTHBGKQSACU-UHFFFAOYSA-N 0 0 131.106 0.636 10 0 ACAERN O=C1[C@H](O)CCCN1C[C@H]1CCCO1 259345593 573155462 /nfs/dbraw/zinc/15/54/62/573155462.db2.gz JKMPZQZSBRIYGV-RKDXNWHRSA-N 0 0 199.250 0.149 10 0 ACAERN COc1ccc([C@@H](N)NN)c(C)c1C 259348308 573155471 /nfs/dbraw/zinc/15/54/71/573155471.db2.gz JRYVCNLNHNHYAG-JTQLQIEISA-N 0 0 195.266 0.733 10 0 ACAERN CO[C@H](C)CCNc1ncc(N)cn1 308506166 573155492 /nfs/dbraw/zinc/15/54/92/573155492.db2.gz FIBMNVWIKBHVSU-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN COC(=O)c1ccc(F)c(O)c1N 115013715 573155512 /nfs/dbraw/zinc/15/55/12/573155512.db2.gz DGRIHUSZDAWLNX-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN CC(C)C[C@@H](CO)CS(C)(=O)=O 257957301 573155530 /nfs/dbraw/zinc/15/55/30/573155530.db2.gz AZHGSSQKHBZJSQ-QMMMGPOBSA-N 0 0 194.296 0.686 10 0 ACAERN C[C@H](OC(=O)C[C@@H]1C[C@@H]1C)C(N)=O 308282308 573155535 /nfs/dbraw/zinc/15/55/35/573155535.db2.gz XMBYOHRSXSFQRD-ACZMJKKPSA-N 0 0 185.223 0.450 10 0 ACAERN C[C@H](CF)NC(=O)[C@@H](O)C(C)(C)C 308283840 573155542 /nfs/dbraw/zinc/15/55/42/573155542.db2.gz XYDYOEFFXAFLHZ-RNFRBKRXSA-N 0 0 191.246 0.868 10 0 ACAERN CCC[C@H]1[NH2+]C[C@@H]1C(=O)[O-] 258552685 573155556 /nfs/dbraw/zinc/15/55/56/573155556.db2.gz PPRXWRSONQTQEP-NTSWFWBYSA-N 0 0 143.186 0.459 10 0 ACAERN CN(C)[C@@]1(C)C[C@@H](CCO)OC1=O 238294579 573155603 /nfs/dbraw/zinc/15/56/03/573155603.db2.gz ZUMAMIRZVSYSHU-APPZFPTMSA-N 0 0 187.239 0.005 10 0 ACAERN C[NH+](C)Cc1ccnc(C(=O)[O-])c1 82668786 573155604 /nfs/dbraw/zinc/15/56/04/573155604.db2.gz CCUISOWSAINFHJ-UHFFFAOYSA-N 0 0 180.207 0.841 10 0 ACAERN OCC1(c2ncccn2)CCC1 259348043 573155605 /nfs/dbraw/zinc/15/56/05/573155605.db2.gz YNTSQCKTRROUIQ-UHFFFAOYSA-N 0 0 164.208 0.891 10 0 ACAERN C[C@](O)(CO)c1cncc(F)c1 235723120 573155611 /nfs/dbraw/zinc/15/56/11/573155611.db2.gz KGCLFOCBODQBJY-QMMMGPOBSA-N 0 0 171.171 0.421 10 0 ACAERN O=C1CCOC[C@@H]1CF 223907918 573155612 /nfs/dbraw/zinc/15/56/12/573155612.db2.gz LVZPVDGKQRPEJP-YFKPBYRVSA-N 0 0 132.134 0.562 10 0 ACAERN CC[C@H](C)N1C(=O)OCC[C@H]1CO 259345749 573155675 /nfs/dbraw/zinc/15/56/75/573155675.db2.gz OEGHKAXCASBLJD-YUMQZZPRSA-N 0 0 187.239 0.988 10 0 ACAERN CCSc1c(NC)cnn(C)c1=O 238293442 573155678 /nfs/dbraw/zinc/15/56/78/573155678.db2.gz NPPBVAKOPJMCKD-UHFFFAOYSA-N 0 0 199.279 0.934 10 0 ACAERN CC(C)[N@@H+]1C2CC(C2)[C@@H]1C(=O)[O-] 258552728 573155679 /nfs/dbraw/zinc/15/56/79/573155679.db2.gz PQHGESBZNDHKCN-KAVNDROISA-N 0 0 169.224 0.942 10 0 ACAERN CC(C)[C@H](O)CC(=O)NCC(F)F 308284099 573155680 /nfs/dbraw/zinc/15/56/80/573155680.db2.gz YDRUWBSNMUHMPN-ZCFIWIBFSA-N 0 0 195.209 0.775 10 0 ACAERN NC1=NO[C@@H]2OCCC[C@@H]12 257954134 573155683 /nfs/dbraw/zinc/15/56/83/573155683.db2.gz GDWFGPWBBYNNKS-NJGYIYPDSA-N 0 0 142.158 0.042 10 0 ACAERN C[C@H](CF)NC(=O)[C@H](O)C(C)(C)C 308283845 573155722 /nfs/dbraw/zinc/15/57/22/573155722.db2.gz XYDYOEFFXAFLHZ-RQJHMYQMSA-N 0 0 191.246 0.868 10 0 ACAERN CC[C@H]1[C@@H]2C(=O)NC[C@@H]21 257954089 573155739 /nfs/dbraw/zinc/15/57/39/573155739.db2.gz GAYONPDBXKVMBS-PBXRRBTRSA-N 0 0 125.171 0.388 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(F)c(N)c1 104670139 573155757 /nfs/dbraw/zinc/15/57/57/573155757.db2.gz MVAIUORHBJNIAE-SECBINFHSA-N 0 0 182.198 0.997 10 0 ACAERN NO[C@H](CO)c1cccc(F)c1 258543894 573155759 /nfs/dbraw/zinc/15/57/59/573155759.db2.gz ORWXIMBKRMAJQF-MRVPVSSYSA-N 0 0 171.171 0.749 10 0 ACAERN CCOC[C@H](O)c1ncnn1C(C)C 308506468 573156912 /nfs/dbraw/zinc/15/69/12/573156912.db2.gz ZDORCPZSKMBMFH-QMMMGPOBSA-N 0 0 199.254 0.929 10 0 ACAERN CCc1cnnc(C=O)n1 258552655 573155776 /nfs/dbraw/zinc/15/57/76/573155776.db2.gz PPCPSBCCWQBCLV-UHFFFAOYSA-N 0 0 137.142 0.247 10 0 ACAERN CC(=O)[C@@H](N)c1cccc(N)n1 104670175 573155788 /nfs/dbraw/zinc/15/57/88/573155788.db2.gz ISOQTUKCWSLLFW-MRVPVSSYSA-N 0 0 165.196 0.253 10 0 ACAERN CCOC(=O)/C=C1/COCC[C@@H]1O 238293077 573155794 /nfs/dbraw/zinc/15/57/94/573155794.db2.gz WRHCQWLRFMSVHN-TVSKSKRASA-N 0 0 186.207 0.257 10 0 ACAERN CNC(=O)C[N@H+](C)[C@@H](C)C1CCC1 308283310 573155799 /nfs/dbraw/zinc/15/57/99/573155799.db2.gz YWKWWHRSCPGSQC-QMMMGPOBSA-N 0 0 184.283 0.853 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1C[NH2+]C[C@@H]1CCCO1 258553015 573155805 /nfs/dbraw/zinc/15/58/05/573155805.db2.gz AVBBXKZDRBINFY-XHNCKOQMSA-N 0 0 199.250 0.476 10 0 ACAERN Cc1cc(=O)[nH]cc1[C@H]([NH3+])C(=O)[O-] 104672608 573155809 /nfs/dbraw/zinc/15/58/09/573155809.db2.gz CIFIDXZUKFIQEH-ZETCQYMHSA-N 0 0 182.179 0.180 10 0 ACAERN CC[C@@]1(c2ccccn2)O[C@H]1C(N)=O 238294322 573156915 /nfs/dbraw/zinc/15/69/15/573156915.db2.gz AIHJBERXBDLZNA-WPRPVWTQSA-N 0 0 192.218 0.571 10 0 ACAERN O=C1C[C@@H](Nc2cn[nH]c2)CCCN1 82667833 573155815 /nfs/dbraw/zinc/15/58/15/573155815.db2.gz KTYYVTDEDZKGGU-ZETCQYMHSA-N 0 0 194.238 0.490 10 0 ACAERN CC[C@H](C)N1C(=O)OCC[C@@H]1CO 259345738 573155821 /nfs/dbraw/zinc/15/58/21/573155821.db2.gz OEGHKAXCASBLJD-JGVFFNPUSA-N 0 0 187.239 0.988 10 0 ACAERN CCc1nc(CN(C)C)nc(N)c1C 85801197 573155840 /nfs/dbraw/zinc/15/58/40/573155840.db2.gz WPJONZBJKZULPG-UHFFFAOYSA-N 0 0 194.282 0.991 10 0 ACAERN CCOC(=O)/C=C1/CC[C@@H](O)[C@@H](C)N1 238292985 573155884 /nfs/dbraw/zinc/15/58/84/573155884.db2.gz CJIOBQNPZOWQAO-IDJYNPRVSA-N 0 0 199.250 0.566 10 0 ACAERN CN1CCCc2c1[nH]c(N)nc2=O 238293509 573155907 /nfs/dbraw/zinc/15/59/07/573155907.db2.gz HSQFJIRWRRJJCD-UHFFFAOYSA-N 0 0 180.211 0.147 10 0 ACAERN CC(=O)[C@H](N)c1cccc(=O)[nH]1 104671884 573155924 /nfs/dbraw/zinc/15/59/24/573155924.db2.gz OTUOTLACLOJTCQ-QMMMGPOBSA-N 0 0 166.180 0.376 10 0 ACAERN CCC[C@H](O)C[C@H](O)CCO 225399710 573156918 /nfs/dbraw/zinc/15/69/18/573156918.db2.gz ACJYCDKJLOEELU-JGVFFNPUSA-N 0 0 162.229 0.281 10 0 ACAERN O=C1NNC[C@H]2CCC[C@H]12 258554484 573155943 /nfs/dbraw/zinc/15/59/43/573155943.db2.gz PTPISAXWIIUPJS-RITPCOANSA-N 0 0 140.186 0.037 10 0 ACAERN CC1=C2C=CC=C2[C@H]2C(=O)NC(=O)[C@H]12 223917658 573155956 /nfs/dbraw/zinc/15/59/56/573155956.db2.gz NRLVNGUPQKFJMU-RKDXNWHRSA-N 0 0 187.198 0.702 10 0 ACAERN Cn1oc(=O)c2cc(O)ccc21 258544087 573155962 /nfs/dbraw/zinc/15/59/62/573155962.db2.gz OVHVGVPIWWQCBO-UHFFFAOYSA-N 0 0 165.148 0.837 10 0 ACAERN CC(=O)[C@H](N)c1cccnc1 104671904 573155981 /nfs/dbraw/zinc/15/59/81/573155981.db2.gz KJNGBXIMPSWHCV-QMMMGPOBSA-N 0 0 150.181 0.670 10 0 ACAERN C[C@@](O)(CO)C1CCCC1 258542348 573155986 /nfs/dbraw/zinc/15/59/86/573155986.db2.gz OPDWSFMTAWEVOP-MRVPVSSYSA-N 0 0 144.214 0.920 10 0 ACAERN CC(=O)[C@H](N)c1ccnc(N)c1 104669542 573155995 /nfs/dbraw/zinc/15/59/95/573155995.db2.gz IVOKWBNLBXYQGY-QMMMGPOBSA-N 0 0 165.196 0.253 10 0 ACAERN CONC(=O)N(C)Cc1ccc[nH]1 308506860 573156003 /nfs/dbraw/zinc/15/60/03/573156003.db2.gz ZPSPLBQCRUJKQN-UHFFFAOYSA-N 0 0 183.211 0.718 10 0 ACAERN CNc1cc(C)nc(CN(C)C)n1 85801075 573156029 /nfs/dbraw/zinc/15/60/29/573156029.db2.gz IRQOPRUAUILIKO-UHFFFAOYSA-N 0 0 180.255 0.888 10 0 ACAERN CCc1nsc(NC(=O)NC)n1 238293186 573156039 /nfs/dbraw/zinc/15/60/39/573156039.db2.gz AYOMTNBIOXGXHY-UHFFFAOYSA-N 0 0 186.240 0.852 10 0 ACAERN COc1cncc([C@@H]([NH3+])C(=O)[O-])c1 104672346 573156048 /nfs/dbraw/zinc/15/60/48/573156048.db2.gz UFZYENGHEXASEL-SSDOTTSWSA-N 0 0 182.179 0.175 10 0 ACAERN CC(C)C(=O)OC[C@H]1CNC(=O)C1 308282335 573156070 /nfs/dbraw/zinc/15/60/70/573156070.db2.gz XMMGDDPIJPPSSW-SSDOTTSWSA-N 0 0 185.223 0.322 10 0 ACAERN CNC(=O)NC[C@H](CO)C1CCC1 308506947 573156073 /nfs/dbraw/zinc/15/60/73/573156073.db2.gz ZTIOGKAKASKNKN-MRVPVSSYSA-N 0 0 186.255 0.324 10 0 ACAERN CC(=O)[C@@H](N)c1ncccc1O 104669552 573156922 /nfs/dbraw/zinc/15/69/22/573156922.db2.gz XVPZBXYAMIMSTM-SSDOTTSWSA-N 0 0 166.180 0.376 10 0 ACAERN CC(=O)[C@H](N)c1cc(C)cnc1N 104671019 573156254 /nfs/dbraw/zinc/15/62/54/573156254.db2.gz HKXCZXVMTACGBC-QMMMGPOBSA-N 0 0 179.223 0.561 10 0 ACAERN CC1=C2C=CC=C2[C@@H]2C(=O)NC(=O)[C@@H]12 223917752 573156122 /nfs/dbraw/zinc/15/61/22/573156122.db2.gz NRLVNGUPQKFJMU-IUCAKERBSA-N 0 0 187.198 0.702 10 0 ACAERN NC1=NO[C@H]2OCCC[C@@H]12 257954135 573156138 /nfs/dbraw/zinc/15/61/38/573156138.db2.gz GDWFGPWBBYNNKS-UJURSFKZSA-N 0 0 142.158 0.042 10 0 ACAERN C[NH2+][C@H](c1cc[nH]c1)[C@H]1COCCN1 259346805 573156146 /nfs/dbraw/zinc/15/61/46/573156146.db2.gz KNLVWKYRQXVEMV-NXEZZACHSA-N 0 0 195.266 0.264 10 0 ACAERN CN1CCCc2c[nH]c(=O)nc21 238294251 573156153 /nfs/dbraw/zinc/15/61/53/573156153.db2.gz RCYJOYNRNNILHY-UHFFFAOYSA-N 0 0 165.196 0.152 10 0 ACAERN CO[C@H](C)CCNc1cnc(N)cn1 308506837 573156156 /nfs/dbraw/zinc/15/61/56/573156156.db2.gz FZAIJZPLRBCCTG-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN CCONC(=O)N[C@H]1C[C@H]1OCC 308288895 573156163 /nfs/dbraw/zinc/15/61/63/573156163.db2.gz CJFCGUJRRUFOJQ-NKWVEPMBSA-N 0 0 188.227 0.415 10 0 ACAERN COC(=O)[C@H](F)CN1[C@H](C)C[C@H]1C 308284608 573156168 /nfs/dbraw/zinc/15/61/68/573156168.db2.gz ZWZXXYBPSSRPQY-BWZBUEFSSA-N 0 0 189.230 0.980 10 0 ACAERN CC(=O)[C@@H](N)c1cc(C)cnc1N 104671015 573156198 /nfs/dbraw/zinc/15/61/98/573156198.db2.gz HKXCZXVMTACGBC-MRVPVSSYSA-N 0 0 179.223 0.561 10 0 ACAERN CN(C)Cc1nccc(CO)n1 85801908 573156202 /nfs/dbraw/zinc/15/62/02/573156202.db2.gz GMJNDSOKFXJJLL-UHFFFAOYSA-N 0 0 167.212 0.031 10 0 ACAERN CCOCc1cc(C)nc(N)n1 238294379 573156203 /nfs/dbraw/zinc/15/62/03/573156203.db2.gz RZCZHXVFKLYVGK-UHFFFAOYSA-N 0 0 167.212 0.904 10 0 ACAERN CC[N@@H+]1CC2CC(C2)[C@H]1C(=O)[O-] 258543926 573156975 /nfs/dbraw/zinc/15/69/75/573156975.db2.gz OSQWKBXIDVKSIB-RRQHEKLDSA-N 0 0 169.224 0.801 10 0 ACAERN CCn1ncnc1[C@H](O)[C@H](O)C(C)C 308505475 573156976 /nfs/dbraw/zinc/15/69/76/573156976.db2.gz YTRCPZLDGVJBEH-HTQZYQBOSA-N 0 0 199.254 0.348 10 0 ACAERN O=C1NNC[C@H]2CCC[C@@H]12 258554483 573156281 /nfs/dbraw/zinc/15/62/81/573156281.db2.gz PTPISAXWIIUPJS-PHDIDXHHSA-N 0 0 140.186 0.037 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)[C@H](C)C1CC1 308282829 573156282 /nfs/dbraw/zinc/15/62/82/573156282.db2.gz XRKNMRXTSFBSRH-PRJMDXOYSA-N 0 0 185.267 0.918 10 0 ACAERN COCC[C@H](COC)NC(=O)OC 308282397 573156293 /nfs/dbraw/zinc/15/62/93/573156293.db2.gz YKHTXVFSLFZGPF-SSDOTTSWSA-N 0 0 191.227 0.394 10 0 ACAERN CC1=C(C(=O)[O-])CC[NH2+]C1 258543825 573156296 /nfs/dbraw/zinc/15/62/96/573156296.db2.gz OPOCWJRKCMOEIG-UHFFFAOYSA-N 0 0 141.170 0.381 10 0 ACAERN CC(=O)[C@H](N)c1ccc[nH]c1=O 104671956 573156300 /nfs/dbraw/zinc/15/63/00/573156300.db2.gz NRTSASCFNOCFHW-ZETCQYMHSA-N 0 0 166.180 0.376 10 0 ACAERN CC(=O)[C@H](N)c1cccc(N)c1N 104670150 573156359 /nfs/dbraw/zinc/15/63/59/573156359.db2.gz OKJRODRGQATCFW-QMMMGPOBSA-N 0 0 179.223 0.440 10 0 ACAERN CC[C@@]1(c2ccccc2)NCNC1=O 238294002 573156387 /nfs/dbraw/zinc/15/63/87/573156387.db2.gz ZGGLTPCWGMRDEY-NSHDSACASA-N 0 0 190.246 0.969 10 0 ACAERN CC(C)[N@@H+]1C2CC(C2)[C@H]1C(=O)[O-] 258552731 573156394 /nfs/dbraw/zinc/15/63/94/573156394.db2.gz PQHGESBZNDHKCN-RRQHEKLDSA-N 0 0 169.224 0.942 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1C[NH2+]C[C@H]1CCCO1 258553012 573156444 /nfs/dbraw/zinc/15/64/44/573156444.db2.gz AVBBXKZDRBINFY-IWSPIJDZSA-N 0 0 199.250 0.476 10 0 ACAERN Nc1cc(C(=O)[O-])cc(N)c1N 115001258 573156450 /nfs/dbraw/zinc/15/64/50/573156450.db2.gz JOSLTWKGYSUVOL-UHFFFAOYSA-N 0 0 167.168 0.131 10 0 ACAERN CCc1c(C)nc(CN(C)C)nc1N 85800991 573156453 /nfs/dbraw/zinc/15/64/53/573156453.db2.gz DCVHKTTUSIOLLH-UHFFFAOYSA-N 0 0 194.282 0.991 10 0 ACAERN COC(=O)CNC(=O)/C=C\C(C)C 308505667 573156482 /nfs/dbraw/zinc/15/64/82/573156482.db2.gz ZCDLACTUKWDDQK-PLNGDYQASA-N 0 0 185.223 0.488 10 0 ACAERN COc1nc(N)nc(N2CCCC2)n1 82703650 573156485 /nfs/dbraw/zinc/15/64/85/573156485.db2.gz DJHKBFGRBGFEIB-UHFFFAOYSA-N 0 0 195.226 0.063 10 0 ACAERN CN(N=O)c1nc2cncnc2[nH]1 238294035 573156489 /nfs/dbraw/zinc/15/64/89/573156489.db2.gz AXCLDZNOOYTYPD-UHFFFAOYSA-N 0 0 178.155 0.471 10 0 ACAERN O=C1CN=C2C(O)=CC=CN12 258542263 573156932 /nfs/dbraw/zinc/15/69/32/573156932.db2.gz OOZCCOPSPHCECS-UHFFFAOYSA-N 0 0 150.137 0.746 10 0 ACAERN CC[C@H](O)Cc1nc(CN(C)C)no1 85802835 573156933 /nfs/dbraw/zinc/15/69/33/573156933.db2.gz CUYAQNXJIKZIAI-ZETCQYMHSA-N 0 0 199.254 0.445 10 0 ACAERN COC(=O)[C@H]1CC[C@]2(CCOC2)N1 215531037 573156934 /nfs/dbraw/zinc/15/69/34/573156934.db2.gz FDKKMUMOYSGVMB-VXNVDRBHSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@H](O)COc1cccnc1C=O 308284257 573156555 /nfs/dbraw/zinc/15/65/55/573156555.db2.gz YGSUTQPDRPRHGD-SSDOTTSWSA-N 0 0 181.191 0.654 10 0 ACAERN COc1cc([C@H](N)C(C)=O)ccn1 104669538 573156556 /nfs/dbraw/zinc/15/65/56/573156556.db2.gz IPWFSHJPXJFNFS-SECBINFHSA-N 0 0 180.207 0.679 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1C[NH2+]C1CC1 258554849 573156568 /nfs/dbraw/zinc/15/65/68/573156568.db2.gz AYCDVNDISSCSGF-IYSWYEEDSA-N 0 0 155.197 0.459 10 0 ACAERN CCC[C@@H](NN)c1ncnn1CCC 308505882 573156585 /nfs/dbraw/zinc/15/65/85/573156585.db2.gz YWWLGQCBVLSMTB-MRVPVSSYSA-N 0 0 197.286 0.993 10 0 ACAERN Nc1cc(N)c(N)c(C(=O)[O-])c1 114999300 573156592 /nfs/dbraw/zinc/15/65/92/573156592.db2.gz GZGKVTXSCNPTPE-UHFFFAOYSA-N 0 0 167.168 0.131 10 0 ACAERN CCn1cc([C@@H](O)[C@H]2CCOC2)cn1 82677288 573156624 /nfs/dbraw/zinc/15/66/24/573156624.db2.gz XBYDRIMROLUHNK-WPRPVWTQSA-N 0 0 196.250 0.973 10 0 ACAERN CCc1cc(N)nc(CN(C)C)n1 85801004 573156625 /nfs/dbraw/zinc/15/66/25/573156625.db2.gz WDJBEBCGQFAJSA-UHFFFAOYSA-N 0 0 180.255 0.683 10 0 ACAERN OCCc1cnsn1 642853461 573156627 /nfs/dbraw/zinc/15/66/27/573156627.db2.gz CVEFUIIAEYBTSN-UHFFFAOYSA-N 0 0 130.172 0.089 10 0 ACAERN CCC(C)(C)OCCNC=O 308507060 573156646 /nfs/dbraw/zinc/15/66/46/573156646.db2.gz GGGURFJJGXNIOH-UHFFFAOYSA-N 0 0 159.229 0.938 10 0 ACAERN CC(=O)NC(=O)CNCc1ccco1 308505497 573156655 /nfs/dbraw/zinc/15/66/55/573156655.db2.gz IKUZQTKFPCFYOT-UHFFFAOYSA-N 0 0 196.206 0.032 10 0 ACAERN CCCCOC[C@@H](O)CN(C)OC 308505635 573156712 /nfs/dbraw/zinc/15/67/12/573156712.db2.gz ZAQTZMYIABXERE-VIFPVBQESA-N 0 0 191.271 0.657 10 0 ACAERN COC(=O)[C@@H]1CC[C@@]2(CCOC2)N1 215531079 573156714 /nfs/dbraw/zinc/15/67/14/573156714.db2.gz FDKKMUMOYSGVMB-CBAPKCEASA-N 0 0 185.223 0.071 10 0 ACAERN CN(C)Cc1nc(C=O)c[nH]1 85803345 573156755 /nfs/dbraw/zinc/15/67/55/573156755.db2.gz NLUGTATZTOLCMQ-UHFFFAOYSA-N 0 0 153.185 0.284 10 0 ACAERN Cc1nc(Cl)ncc1C[NH3+] 258543946 573156767 /nfs/dbraw/zinc/15/67/67/573156767.db2.gz OSYOFEAWLQPJOK-UHFFFAOYSA-N 0 0 157.604 0.897 10 0 ACAERN Cc1nc(CN(C)C)nc(N)c1C 85801060 573156784 /nfs/dbraw/zinc/15/67/84/573156784.db2.gz AUIHTKYEHNSEPN-UHFFFAOYSA-N 0 0 180.255 0.737 10 0 ACAERN CC(=O)[C@H](N)c1ncccc1N 104670192 573156819 /nfs/dbraw/zinc/15/68/19/573156819.db2.gz OZLNKRPXQCDOHC-ZETCQYMHSA-N 0 0 165.196 0.253 10 0 ACAERN O=C1[C@@H](O)CCCN1C[C@@H]1CCCO1 259345589 573156831 /nfs/dbraw/zinc/15/68/31/573156831.db2.gz JKMPZQZSBRIYGV-IUCAKERBSA-N 0 0 199.250 0.149 10 0 ACAERN COc1cccnc1[C@H](N)C(C)=O 104669525 573157852 /nfs/dbraw/zinc/15/78/52/573157852.db2.gz IAQGKXDFFAIZRF-MRVPVSSYSA-N 0 0 180.207 0.679 10 0 ACAERN CC1(CNC(=O)[C@@H]2CCOC2)COC1 82693882 573157303 /nfs/dbraw/zinc/15/73/03/573157303.db2.gz DKPPUAPTXBFHJV-MRVPVSSYSA-N 0 0 199.250 0.176 10 0 ACAERN CN(C)Cc1nc(N)nc(C2CC2)n1 85803335 573157308 /nfs/dbraw/zinc/15/73/08/573157308.db2.gz UKJZNKXKUHHSKS-UHFFFAOYSA-N 0 0 193.254 0.393 10 0 ACAERN C[C@H](O)C(=O)OC[C@@H]1CCO[C@H]1C 308282165 573157317 /nfs/dbraw/zinc/15/73/17/573157317.db2.gz XJMAAZZGAAOJPH-FXQIFTODSA-N 0 0 188.223 0.335 10 0 ACAERN CC[C@@]1(c2ccccn2)O[C@@H]1C(N)=O 238294309 573157350 /nfs/dbraw/zinc/15/73/50/573157350.db2.gz AIHJBERXBDLZNA-SCZZXKLOSA-N 0 0 192.218 0.571 10 0 ACAERN C[NH+]1CCC2(CC[C@H](C(=O)[O-])O2)CC1 238294592 573157389 /nfs/dbraw/zinc/15/73/89/573157389.db2.gz BELVDWGTLWUETE-MRVPVSSYSA-N 0 0 199.250 0.714 10 0 ACAERN C[C@H](C(=O)N[C@@H](C)[C@H](C)O)C1CC1 308282824 573157394 /nfs/dbraw/zinc/15/73/94/573157394.db2.gz XRKNMRXTSFBSRH-FXQIFTODSA-N 0 0 185.267 0.918 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc(F)cn1 104669389 573157431 /nfs/dbraw/zinc/15/74/31/573157431.db2.gz PISGMALMMZRWOV-LURJTMIESA-N 0 0 170.143 0.305 10 0 ACAERN CCOC(=O)CC1=C2C=C[C@H]2N1 238293422 573157442 /nfs/dbraw/zinc/15/74/42/573157442.db2.gz FHXPBCLOVOLROP-BAMBELOYSA-N 0 0 165.192 0.591 10 0 ACAERN CN(C)Cc1nccc(N)n1 85801032 573157443 /nfs/dbraw/zinc/15/74/43/573157443.db2.gz AVAGPVZEIMIBDP-UHFFFAOYSA-N 0 0 152.201 0.120 10 0 ACAERN CCOC(=O)/C=C1/CC[C@@H]1O 238293002 573157464 /nfs/dbraw/zinc/15/74/64/573157464.db2.gz FFWBTFUFXPPKQP-RBSILHGTSA-N 0 0 156.181 0.631 10 0 ACAERN CC(=O)[C@H](N)c1cc(O)ccc1N 104670931 573158509 /nfs/dbraw/zinc/15/85/09/573158509.db2.gz HDDLLBZWTZFSNN-VIFPVBQESA-N 0 0 180.207 0.563 10 0 ACAERN 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/nfs/dbraw/zinc/15/79/29/573157929.db2.gz FHXPBCLOVOLROP-OAVJAUTGSA-N 0 0 165.192 0.591 10 0 ACAERN [NH2+]=C(Cc1ccc(C(=O)[O-])cc1)NO 115140849 573157969 /nfs/dbraw/zinc/15/79/69/573157969.db2.gz DLKHRFJYBQXMJL-UHFFFAOYSA-N 0 0 194.190 0.883 10 0 ACAERN CC[C@]([NH3+])(C(=O)[O-])C(C)(C)F 258554525 573157997 /nfs/dbraw/zinc/15/79/97/573157997.db2.gz PUZWZRZJIHYCJS-ZETCQYMHSA-N 0 0 163.192 0.927 10 0 ACAERN O[C@H](c1cncnc1)[C@@H]1CCCOC1 82678248 573158016 /nfs/dbraw/zinc/15/80/16/573158016.db2.gz NCDAPXPAZWVVAV-SCZZXKLOSA-N 0 0 194.234 0.937 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2C[C@@H]2CN1 258554564 573158034 /nfs/dbraw/zinc/15/80/34/573158034.db2.gz PVOVRKPMSZFVJC-XVMARJQXSA-N 0 0 155.197 0.157 10 0 ACAERN O=Cc1[nH]c(=O)nc2c1COCC2 107291513 573158050 /nfs/dbraw/zinc/15/80/50/573158050.db2.gz XFVZEIBLCUNALF-UHFFFAOYSA-N 0 0 180.163 0.067 10 0 ACAERN CC(=O)[C@@H](N)c1cccnc1 104671911 573158070 /nfs/dbraw/zinc/15/80/70/573158070.db2.gz KJNGBXIMPSWHCV-MRVPVSSYSA-N 0 0 150.181 0.670 10 0 ACAERN 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573158632 /nfs/dbraw/zinc/15/86/32/573158632.db2.gz ABYHRDAOVVXDHH-UHFFFAOYSA-N 0 0 165.196 0.351 10 0 ACAERN CCc1nsc(N)c1C(N)=O 238293122 573158641 /nfs/dbraw/zinc/15/86/41/573158641.db2.gz LGSWUFQOABCYPO-UHFFFAOYSA-N 0 0 171.225 0.387 10 0 ACAERN O=C1CC[C@H](CCO)[C@@H](C2CC2)N1 215085695 573158648 /nfs/dbraw/zinc/15/86/48/573158648.db2.gz DVKMQMLLUCGTTC-PSASIEDQSA-N 0 0 183.251 0.674 10 0 ACAERN CC[C@@H](C)CN(C)N[C@H](C)C(N)=O 308284852 573158653 /nfs/dbraw/zinc/15/86/53/573158653.db2.gz CVQVGFXIUFQLMV-HTQZYQBOSA-N 0 0 187.287 0.343 10 0 ACAERN CCOC(=O)/C=C1/CC[C@H](O)[C@@H](C)N1 238293041 573158655 /nfs/dbraw/zinc/15/86/55/573158655.db2.gz CJIOBQNPZOWQAO-MMYZGBSVSA-N 0 0 199.250 0.566 10 0 ACAERN CC(=O)c1nc(CN(C)C)no1 85802631 573158826 /nfs/dbraw/zinc/15/88/26/573158826.db2.gz WCCLJIRRWVBQKY-UHFFFAOYSA-N 0 0 169.184 0.334 10 0 ACAERN CC[C@@H]1SC[C@H](CC(=O)[O-])[C@@H]1[NH3+] 238293754 573158839 /nfs/dbraw/zinc/15/88/39/573158839.db2.gz MBJUMPMKXFLQIP-HAFWLYHUSA-N 0 0 189.280 0.930 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CC[C@H](O)C(=O)N[C@H](C)[C@H](C)OC 308284861 573159885 /nfs/dbraw/zinc/15/98/85/573159885.db2.gz BJDOCXFODGNRPB-CSMHCCOUSA-N 0 0 189.255 0.297 10 0 ACAERN Cc1nn2c(c1CO)N(C)CCC2 238294551 573159900 /nfs/dbraw/zinc/15/99/00/573159900.db2.gz QVIAZJAQBMUYRW-UHFFFAOYSA-N 0 0 181.239 0.524 10 0 ACAERN Nc1ccc([C@H]([NH3+])CC(=O)[O-])cn1 104672621 573159916 /nfs/dbraw/zinc/15/99/16/573159916.db2.gz TWIIAARJRCZQFG-ZCFIWIBFSA-N 0 0 181.195 0.138 10 0 ACAERN CC[C@@H](F)C[C@H](N)C(=O)OC 258558435 573160131 /nfs/dbraw/zinc/16/01/31/573160131.db2.gz QEWGLZCULTXZSK-RITPCOANSA-N 0 0 163.192 0.625 10 0 ACAERN C[C@@H](CCO)NC(=O)NC1(C)CC1 308284980 573160150 /nfs/dbraw/zinc/16/01/50/573160150.db2.gz YMRIYBNRXDDKMT-ZETCQYMHSA-N 0 0 186.255 0.609 10 0 ACAERN CC[C@H](C)[C@@H](CO)NCC(=O)OC 308284910 573160182 /nfs/dbraw/zinc/16/01/82/573160182.db2.gz CXTPJWYEBZJDOH-JGVFFNPUSA-N 0 0 189.255 0.156 10 0 ACAERN CC[C@@H](C)[C@H](CO)NCC(=O)OC 308284911 573160195 /nfs/dbraw/zinc/16/01/95/573160195.db2.gz 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/nfs/dbraw/zinc/16/03/36/573160336.db2.gz REZUERZVOHRMPR-BYPYZUCNSA-N 0 0 136.241 0.785 10 0 ACAERN CC[C@](C)(O)CNc1cncc(N)n1 82687866 573160353 /nfs/dbraw/zinc/16/03/53/573160353.db2.gz GFMUNGSSEQNHRP-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN [NH3+]C[C@@](C(=O)[O-])(C(F)F)C1CC1 257954696 573160376 /nfs/dbraw/zinc/16/03/76/573160376.db2.gz WSVMEIHTUWXPOK-ZETCQYMHSA-N 0 0 179.166 0.691 10 0 ACAERN O=C1NNC[C@@H](C2CCCC2)O1 258560131 573160397 /nfs/dbraw/zinc/16/03/97/573160397.db2.gz QKUZAOQBZHWQQL-ZETCQYMHSA-N 0 0 170.212 0.790 10 0 ACAERN O=c1[nH]cnc2ccnc(Cl)c12 115126679 573160398 /nfs/dbraw/zinc/16/03/98/573160398.db2.gz SNJUHIYWYLYNEI-UHFFFAOYSA-N 0 0 181.582 0.972 10 0 ACAERN O[C@H](c1cncnc1)[C@@H]1CCOC1 82677253 573160435 /nfs/dbraw/zinc/16/04/35/573160435.db2.gz AVIKLLILSDPWAZ-APPZFPTMSA-N 0 0 180.207 0.547 10 0 ACAERN Oc1ccc(-n2cnnn2)cc1F 115139906 573160447 /nfs/dbraw/zinc/16/04/47/573160447.db2.gz FTESLVUXEDIYKX-UHFFFAOYSA-N 0 0 180.142 0.507 10 0 ACAERN O=C1NCC(F)(F)CO1 258562232 573160461 /nfs/dbraw/zinc/16/04/61/573160461.db2.gz QRCBFZBZQKFHMT-UHFFFAOYSA-N 0 0 137.085 0.362 10 0 ACAERN O=CS(=O)(=O)C1CCCC1 259349585 573160465 /nfs/dbraw/zinc/16/04/65/573160465.db2.gz YPYSTIGYBYSMCR-UHFFFAOYSA-N 0 0 162.210 0.534 10 0 ACAERN CC[C@H](C)[C@H](CO)NCC(=O)OC 308284912 573160488 /nfs/dbraw/zinc/16/04/88/573160488.db2.gz CXTPJWYEBZJDOH-YUMQZZPRSA-N 0 0 189.255 0.156 10 0 ACAERN Nc1cnc(N2CCCC2)o1 257954581 573160489 /nfs/dbraw/zinc/16/04/89/573160489.db2.gz XLELSHAOUHPAKE-UHFFFAOYSA-N 0 0 153.185 0.857 10 0 ACAERN COC(=O)[C@H](C)[C@]1(O)COC[C@@H]1C 687955323 573160508 /nfs/dbraw/zinc/16/05/08/573160508.db2.gz UQCODEDREIRSFA-ZKWXMUAHSA-N 0 0 188.223 0.193 10 0 ACAERN CC[C@@H](F)C[C@@H](N)C(=O)OC 258558430 573160547 /nfs/dbraw/zinc/16/05/47/573160547.db2.gz QEWGLZCULTXZSK-PHDIDXHHSA-N 0 0 163.192 0.625 10 0 ACAERN Nc1cncc(NCC2CC2)n1 82687802 573160585 /nfs/dbraw/zinc/16/05/85/573160585.db2.gz YJIXONBECJRXSH-UHFFFAOYSA-N 0 0 164.212 0.881 10 0 ACAERN 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573162435 /nfs/dbraw/zinc/16/24/35/573162435.db2.gz YNDPPNGMJGEUKH-CBAPKCEASA-N 0 0 171.240 0.530 10 0 ACAERN COC(=O)CC[C@@H]1CN(C)CC1=O 259602324 573162446 /nfs/dbraw/zinc/16/24/46/573162446.db2.gz CYXDJVMAQAUVIA-SSDOTTSWSA-N 0 0 185.223 0.070 10 0 ACAERN NC(N)c1ccc2[nH]c(=O)oc2c1 259348829 573162476 /nfs/dbraw/zinc/16/24/76/573162476.db2.gz LXBXCMFVPURLAU-UHFFFAOYSA-N 0 0 179.179 0.037 10 0 ACAERN Cc1nnc(CNn2cccc2)n1C 85830274 573162477 /nfs/dbraw/zinc/16/24/77/573162477.db2.gz KNBBZVCSJSAQQA-UHFFFAOYSA-N 0 0 191.238 0.669 10 0 ACAERN CCOc1ccc2nnc(C)nn12 238298112 573162480 /nfs/dbraw/zinc/16/24/80/573162480.db2.gz OIXQKVBANPXPDI-UHFFFAOYSA-N 0 0 178.195 0.831 10 0 ACAERN CN1N[C@H](c2ccccc2)[C@@H](N)C1=O 238297956 573162487 /nfs/dbraw/zinc/16/24/87/573162487.db2.gz PKYRFPSBAQXCOQ-RKDXNWHRSA-N 0 0 191.234 0.032 10 0 ACAERN CN1N[C@H](c2ccccc2)[C@H](N)C1=O 238297967 573162509 /nfs/dbraw/zinc/16/25/09/573162509.db2.gz PKYRFPSBAQXCOQ-DTWKUNHWSA-N 0 0 191.234 0.032 10 0 ACAERN NCC(=O)c1ccc(F)cc1N 258558342 573162533 /nfs/dbraw/zinc/16/25/33/573162533.db2.gz QEDFSDSWVAIENY-UHFFFAOYSA-N 0 0 168.171 0.549 10 0 ACAERN CC[C@H](C)[N@H+](C)[C@H](COC)C(=O)[O-] 299993632 573162578 /nfs/dbraw/zinc/16/25/78/573162578.db2.gz CAVUHCAFUAKCJZ-JGVFFNPUSA-N 0 0 189.255 0.816 10 0 ACAERN COC[C@H](C)CNC(=O)[C@H]1CCO1 308285597 573162596 /nfs/dbraw/zinc/16/25/96/573162596.db2.gz ATOQQIKBOTYEQO-HTQZYQBOSA-N 0 0 187.239 0.174 10 0 ACAERN CCOc1ccc([C@H](NC)NN)cc1 259350290 573162724 /nfs/dbraw/zinc/16/27/24/573162724.db2.gz TUHDIKHKVCKZOX-SNVBAGLBSA-N 0 0 195.266 0.767 10 0 ACAERN COCCCOC(=O)CC[C@@H](C)O 308285217 573162619 /nfs/dbraw/zinc/16/26/19/573162619.db2.gz BMYMELOHLMBUOP-MRVPVSSYSA-N 0 0 190.239 0.727 10 0 ACAERN CCOC[C@H](NN)c1cnc(C)n1C 308507427 573162667 /nfs/dbraw/zinc/16/26/67/573162667.db2.gz ZUKUOBVRTSVOKJ-QMMMGPOBSA-N 0 0 198.270 0.269 10 0 ACAERN CCC[C@@H](C)C(O)O 115130621 573162678 /nfs/dbraw/zinc/16/26/78/573162678.db2.gz ACOQOLIJGGKILA-RXMQYKEDSA-N 0 0 118.176 0.733 10 0 ACAERN O=C([O-])C[C@@H](F)[C@H]1CC[NH2+]C1 258562284 573162695 /nfs/dbraw/zinc/16/26/95/573162695.db2.gz QSJSGCSIKGZNHU-NTSWFWBYSA-N 0 0 161.176 0.409 10 0 ACAERN CN[C@@H](NN)c1ccccc1F 259350243 573162702 /nfs/dbraw/zinc/16/27/02/573162702.db2.gz SYZIENRXIUCTJR-QMMMGPOBSA-N 0 0 169.203 0.507 10 0 ACAERN CCOC(=O)CN[C@@H]1[C@H]2CCC[C@H]21 308285274 573163379 /nfs/dbraw/zinc/16/33/79/573163379.db2.gz BQFFLGALBUZBGG-MBTKJCJQSA-N 0 0 183.251 0.938 10 0 ACAERN CCc1ccncc1[C@H]([NH3+])C(=O)[O-] 104672995 573162944 /nfs/dbraw/zinc/16/29/44/573162944.db2.gz MBXSSMVYKKAIKN-QMMMGPOBSA-N 0 0 180.207 0.728 10 0 ACAERN CN1CC(=O)CS1 115161991 573162950 /nfs/dbraw/zinc/16/29/50/573162950.db2.gz NHKHUHXMKHSOJT-UHFFFAOYSA-N 0 0 117.173 0.149 10 0 ACAERN CO[C@@H]1CN(CC(F)F)C[C@H]1OC 308285613 573162955 /nfs/dbraw/zinc/16/29/55/573162955.db2.gz BQFXIJUMGIYHFC-RNFRBKRXSA-N 0 0 195.209 0.597 10 0 ACAERN CN1N[C@@H](c2ccccc2)[C@@H](N)C1=O 238297912 573162984 /nfs/dbraw/zinc/16/29/84/573162984.db2.gz PKYRFPSBAQXCOQ-BDAKNGLRSA-N 0 0 191.234 0.032 10 0 ACAERN N[C@]1(C(=O)[O-])C[C@@H]([NH3+])c2ccccc21 104675466 573163055 /nfs/dbraw/zinc/16/30/55/573163055.db2.gz ZPXGXJGCGLMKLD-PSASIEDQSA-N 0 0 192.218 0.329 10 0 ACAERN CC[C@H](F)C[C@@H](N)C(=O)OC 258558425 573163158 /nfs/dbraw/zinc/16/31/58/573163158.db2.gz QEWGLZCULTXZSK-NTSWFWBYSA-N 0 0 163.192 0.625 10 0 ACAERN CCON1C(=O)[C@H]2CC=CC[C@@H]2C1=O 238298309 573163174 /nfs/dbraw/zinc/16/31/74/573163174.db2.gz WULKJVCHNFRCPK-YUMQZZPRSA-N 0 0 195.218 0.889 10 0 ACAERN Cn1cncc1CNn1cccc1 85829132 573163811 /nfs/dbraw/zinc/16/38/11/573163811.db2.gz RRAQTXHURHLPDF-UHFFFAOYSA-N 0 0 176.223 0.965 10 0 ACAERN Nc1cccc2c(=O)o[nH]c12 258560031 573163837 /nfs/dbraw/zinc/16/38/37/573163837.db2.gz QJAFHADBZPCPPU-UHFFFAOYSA-N 0 0 150.137 0.703 10 0 ACAERN c1ccn(NCc2ncc[nH]2)c1 85828448 573163268 /nfs/dbraw/zinc/16/32/68/573163268.db2.gz QIELMMPUPNVISD-UHFFFAOYSA-N 0 0 162.196 0.955 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(=O)[nH]1 104674554 573163309 /nfs/dbraw/zinc/16/33/09/573163309.db2.gz UHKMNIFLDCJOHN-QMMMGPOBSA-N 0 0 182.179 0.046 10 0 ACAERN CN(C)C(=O)C(=O)c1ccco1 238296955 573163341 /nfs/dbraw/zinc/16/33/41/573163341.db2.gz TWNZYGWOYBYRIH-UHFFFAOYSA-N 0 0 167.164 0.551 10 0 ACAERN CC(=O)[C@H](N)c1cnc(N)cc1C 104672710 573163357 /nfs/dbraw/zinc/16/33/57/573163357.db2.gz AVZDIVIJFVFUDM-VIFPVBQESA-N 0 0 179.223 0.561 10 0 ACAERN CC[C@@H](C)[C@@H](CO)NCC(=O)OC 308284909 573163362 /nfs/dbraw/zinc/16/33/62/573163362.db2.gz CXTPJWYEBZJDOH-HTQZYQBOSA-N 0 0 189.255 0.156 10 0 ACAERN O=C1CO[C@H](C[C@@H]2CCCO2)CN1 258560837 573163394 /nfs/dbraw/zinc/16/33/94/573163394.db2.gz UCHMBWPRTVOBCR-JGVFFNPUSA-N 0 0 185.223 0.071 10 0 ACAERN CC(=O)[C@H](N)c1cnccc1C 104675079 573163421 /nfs/dbraw/zinc/16/34/21/573163421.db2.gz RQUXKUWTCAXHNT-VIFPVBQESA-N 0 0 164.208 0.979 10 0 ACAERN CC/C=C(\C)C(=O)O[C@H]1CNOC1 308285646 573163461 /nfs/dbraw/zinc/16/34/61/573163461.db2.gz BRWALHLKHRAGNF-IPWDFOCMSA-N 0 0 185.223 0.789 10 0 ACAERN NC(=O)CC(F)F 115074581 573163483 /nfs/dbraw/zinc/16/34/83/573163483.db2.gz YPPSSYNABRBHKG-UHFFFAOYSA-N 0 0 109.075 0.127 10 0 ACAERN CC1=C(C(=O)N(C)C)SCCN1 238297465 573163508 /nfs/dbraw/zinc/16/35/08/573163508.db2.gz YIBJUMDEPHHZGX-UHFFFAOYSA-N 0 0 186.280 0.643 10 0 ACAERN CC[C@H](O)CN1C(=O)N=NC1=O 642855049 573163511 /nfs/dbraw/zinc/16/35/11/573163511.db2.gz ZGKGJUDKDGQAIJ-BYPYZUCNSA-N 0 0 171.156 0.765 10 0 ACAERN CCOC(=O)[C@H]1CCc2n[nH]nc2C1 259602272 573163518 /nfs/dbraw/zinc/16/35/18/573163518.db2.gz CXJBHFSVVSRUED-LURJTMIESA-N 0 0 195.222 0.473 10 0 ACAERN CCC(=O)[C@](O)(CC)C(C)=O 115106485 573163524 /nfs/dbraw/zinc/16/35/24/573163524.db2.gz ARDHUNBGNCKXIZ-QMMMGPOBSA-N 0 0 158.197 0.696 10 0 ACAERN CC(C)[C@H]1NC(=O)CC[C@@H]1CCO 215083605 573163546 /nfs/dbraw/zinc/16/35/46/573163546.db2.gz GCNXRPNDRSJTRQ-PSASIEDQSA-N 0 0 185.267 0.920 10 0 ACAERN CC[C@H]1C(=O)N[C@@H]1SC(C)=O 238296427 573163551 /nfs/dbraw/zinc/16/35/51/573163551.db2.gz RISPIKXPVKFTAM-CAHLUQPWSA-N 0 0 173.237 0.748 10 0 ACAERN COCCSCC(=O)N1CC1 393505716 573163580 /nfs/dbraw/zinc/16/35/80/573163580.db2.gz BLALPKYUZHPPRN-UHFFFAOYSA-N 0 0 175.253 0.208 10 0 ACAERN C1=CCC2=c3[nH]cnc3=CC2=C1 104675113 573163598 /nfs/dbraw/zinc/16/35/98/573163598.db2.gz GDFPOHUBFOIHLW-UHFFFAOYSA-N 0 0 156.188 0.241 10 0 ACAERN C[C@@H]([NH3+])c1cnc(N)cc1C(=O)[O-] 104673180 573163612 /nfs/dbraw/zinc/16/36/12/573163612.db2.gz IGFJWAUVUVDQES-SCSAIBSYSA-N 0 0 181.195 0.382 10 0 ACAERN O=c1cccc([C@@H]2COCCN2)[nH]1 104674563 573163618 /nfs/dbraw/zinc/16/36/18/573163618.db2.gz WWQILWQCUGTAHG-QMMMGPOBSA-N 0 0 180.207 0.448 10 0 ACAERN CC/C=C/C(=O)O[C@H]1CNC(=O)C1 308284767 573163619 /nfs/dbraw/zinc/16/36/19/573163619.db2.gz BEJYPWWBRXPGDK-KGGZQZJCSA-N 0 0 183.207 0.384 10 0 ACAERN CNC(=O)OCc1ncccc1O 238298313 573163620 /nfs/dbraw/zinc/16/36/20/573163620.db2.gz JLDBGUAWTVMWKE-UHFFFAOYSA-N 0 0 182.179 0.643 10 0 ACAERN CC[C@H](F)CN1CCC[C@H]1C(N)=O 308285278 573163635 /nfs/dbraw/zinc/16/36/35/573163635.db2.gz CZJNSQDRLXBWNW-YUMQZZPRSA-N 0 0 188.246 0.684 10 0 ACAERN Cn1cc(CNn2cccc2)cn1 85828357 573163756 /nfs/dbraw/zinc/16/37/56/573163756.db2.gz SJZFFMMFXXASQK-UHFFFAOYSA-N 0 0 176.223 0.965 10 0 ACAERN CC(=O)[C@H](N)c1c[nH]c(=O)c(C)c1 104673521 573163702 /nfs/dbraw/zinc/16/37/02/573163702.db2.gz DWLCFKBJQTYEPS-QMMMGPOBSA-N 0 0 180.207 0.684 10 0 ACAERN O=C1CO[C@H](C[C@H]2CCCO2)CN1 258560833 573163708 /nfs/dbraw/zinc/16/37/08/573163708.db2.gz UCHMBWPRTVOBCR-HTQZYQBOSA-N 0 0 185.223 0.071 10 0 ACAERN C/C=C\[C@H](O)CC(=O)N(C)C 219027511 573163843 /nfs/dbraw/zinc/16/38/43/573163843.db2.gz WKJWXTLFDZUONX-MJSGSUOKSA-N 0 0 157.213 0.402 10 0 ACAERN C[C@@H]([NH3+])c1cnc(N)c(C(=O)[O-])c1 104673188 573163736 /nfs/dbraw/zinc/16/37/36/573163736.db2.gz XWQHVBABVKMHCV-SCSAIBSYSA-N 0 0 181.195 0.382 10 0 ACAERN C[C@@H]1COC[C@H]1[NH2+]CCCC(=O)[O-] 687951232 573163755 /nfs/dbraw/zinc/16/37/55/573163755.db2.gz GBBAPJWDXXDZOJ-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN O=C1C[C@@H](Nn2cccc2)CCCN1 85830227 573163766 /nfs/dbraw/zinc/16/37/66/573163766.db2.gz ZZDJJXAGZKLXOS-VIFPVBQESA-N 0 0 193.250 0.700 10 0 ACAERN CCON(C[C@@H](C)O)N=O 238298011 573164255 /nfs/dbraw/zinc/16/42/55/573164255.db2.gz GKIPCCNJRBQQRD-RXMQYKEDSA-N 0 0 148.162 0.302 10 0 ACAERN COC(=O)C=C1N(C)CCCN1C 259602234 573164205 /nfs/dbraw/zinc/16/42/05/573164205.db2.gz CWLHFWLRDKWLTE-UHFFFAOYSA-N 0 0 184.239 0.268 10 0 ACAERN CC[C@H](F)C[C@H](N)C(=O)OC 258558440 573164209 /nfs/dbraw/zinc/16/42/09/573164209.db2.gz QEWGLZCULTXZSK-WDSKDSINSA-N 0 0 163.192 0.625 10 0 ACAERN C[C@H](C1CC1)[C@H](NN)c1cnn(C)c1 128905617 573164168 /nfs/dbraw/zinc/16/41/68/573164168.db2.gz XWQAJLOXNVYOMV-XCBNKYQSSA-N 0 0 194.282 0.971 10 0 ACAERN CN(CC(N)=S)C(=O)CC1CC1 49937001 573164172 /nfs/dbraw/zinc/16/41/72/573164172.db2.gz XRSDSWJGGUQJSE-UHFFFAOYSA-N 0 0 186.280 0.531 10 0 ACAERN CC(=O)[C@@H](N)c1cnc(F)c(N)c1 104673532 573164181 /nfs/dbraw/zinc/16/41/81/573164181.db2.gz WYNVHLNVHWZVEG-SSDOTTSWSA-N 0 0 183.186 0.392 10 0 ACAERN CCCS[C@H]([NH3+])CC(=O)[O-] 259349436 573164236 /nfs/dbraw/zinc/16/42/36/573164236.db2.gz YNUMEXNGZIPVBD-YFKPBYRVSA-N 0 0 163.242 0.889 10 0 ACAERN CCc1c(N)n(N(C)C)c(=O)[nH]c1=O 238297090 573164284 /nfs/dbraw/zinc/16/42/84/573164284.db2.gz WGPFLZLXVIRLKQ-RXMQYKEDSA-N 0 0 198.226 0.018 10 0 ACAERN COC(=O)C=CNCC[C@@H](C)OC 308289499 573164292 /nfs/dbraw/zinc/16/42/92/573164292.db2.gz DTKANHQMZJOVMW-WVXIBAHESA-N 0 0 187.239 0.688 10 0 ACAERN CCn1cc(Cl)nn1 238296624 573164338 /nfs/dbraw/zinc/16/43/38/573164338.db2.gz IHPSJYBTQOEACG-UHFFFAOYSA-N 0 0 131.566 0.951 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(O)cn1 104673726 573165217 /nfs/dbraw/zinc/16/52/17/573165217.db2.gz ZKPJIVOKVNMZNO-MRVPVSSYSA-N 0 0 182.179 0.046 10 0 ACAERN CC1(C)CCCN(N)C1 82713337 573164435 /nfs/dbraw/zinc/16/44/35/573164435.db2.gz IGBZQNCZFLXHIZ-UHFFFAOYSA-N 0 0 128.219 0.982 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc[nH]c1=S 104674126 573164475 /nfs/dbraw/zinc/16/44/75/573164475.db2.gz DCPKERZCLGTXDN-YFKPBYRVSA-N 0 0 184.220 0.455 10 0 ACAERN CC[C@@H](C)[C@H](NCC(F)F)C(N)=O 308290119 573164481 /nfs/dbraw/zinc/16/44/81/573164481.db2.gz GOWSYUUKHPGJHU-VDTYLAMSSA-N 0 0 194.225 0.741 10 0 ACAERN CC[C@H]1C(=O)OC[C@H]1CC(=O)NC 238298030 573164525 /nfs/dbraw/zinc/16/45/25/573164525.db2.gz JQYYCHIRWPKYSB-RNFRBKRXSA-N 0 0 185.223 0.322 10 0 ACAERN c1ccn(N[C@H]2CCOC2)c1 85828464 573164575 /nfs/dbraw/zinc/16/45/75/573164575.db2.gz SASCNPTUGHUNJU-QMMMGPOBSA-N 0 0 152.197 0.821 10 0 ACAERN CCOC(=O)[C@@H]1CCc2n[nH]nc2C1 259602274 573164565 /nfs/dbraw/zinc/16/45/65/573164565.db2.gz CXJBHFSVVSRUED-ZCFIWIBFSA-N 0 0 195.222 0.473 10 0 ACAERN CCOCC(=O)N(C)CCC(C)=O 308300542 573164569 /nfs/dbraw/zinc/16/45/69/573164569.db2.gz KHKWKUUQQZBECA-UHFFFAOYSA-N 0 0 187.239 0.460 10 0 ACAERN O=C1NNC[C@H](C2CCCC2)O1 258560129 573164583 /nfs/dbraw/zinc/16/45/83/573164583.db2.gz QKUZAOQBZHWQQL-SSDOTTSWSA-N 0 0 170.212 0.790 10 0 ACAERN CCOC(=O)c1nc2c(o1)CCOC2 238298299 573164589 /nfs/dbraw/zinc/16/45/89/573164589.db2.gz BJNHWCIZWNVEGX-UHFFFAOYSA-N 0 0 197.190 0.924 10 0 ACAERN O=C([O-])C1([NH+]2CCC2)CCC1 258560166 573164617 /nfs/dbraw/zinc/16/46/17/573164617.db2.gz QLMWTMQMIXUNKH-UHFFFAOYSA-N 0 0 155.197 0.699 10 0 ACAERN CCOCCOC(=O)[C@@H](C)COC 308289235 573164643 /nfs/dbraw/zinc/16/46/43/573164643.db2.gz COUIWHWPCKDWSU-QMMMGPOBSA-N 0 0 190.239 0.849 10 0 ACAERN COC(=O)[C@H](C)[C@@]1(O)COC[C@H]1C 687955313 573164715 /nfs/dbraw/zinc/16/47/15/573164715.db2.gz UQCODEDREIRSFA-BKPPORCPSA-N 0 0 188.223 0.193 10 0 ACAERN CN1N=C(c2ccc(N)cc2)CC1=O 238297289 573164823 /nfs/dbraw/zinc/16/48/23/573164823.db2.gz VEMZBYPUGOZHPH-UHFFFAOYSA-N 0 0 189.218 0.835 10 0 ACAERN CC(=O)[C@H](N)c1c[nH]c(=O)cc1C 104673494 573164849 /nfs/dbraw/zinc/16/48/49/573164849.db2.gz RHHXLURQLGZFPM-VIFPVBQESA-N 0 0 180.207 0.684 10 0 ACAERN Cc1c(N)cccc1[C@@H]([NH3+])C(=O)[O-] 104675327 573164894 /nfs/dbraw/zinc/16/48/94/573164894.db2.gz JXGDSPQFPCXQOZ-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN O=S1CCC(Nn2cccc2)CC1 85828755 573164907 /nfs/dbraw/zinc/16/49/07/573164907.db2.gz JJWSAKLMHUQPMS-UHFFFAOYSA-N 0 0 198.291 0.943 10 0 ACAERN C[C@H](C1CC1)[C@@H](NN)c1cnn(C)c1 128906069 573164913 /nfs/dbraw/zinc/16/49/13/573164913.db2.gz XWQAJLOXNVYOMV-GMSGAONNSA-N 0 0 194.282 0.971 10 0 ACAERN CCON(C)C(=O)C[C@H]1CCOC1 308300455 573164915 /nfs/dbraw/zinc/16/49/15/573164915.db2.gz KCTJJYHRSQNGJI-MRVPVSSYSA-N 0 0 187.239 0.823 10 0 ACAERN COc1nnc(C2CC2)cc1N 257957499 573164922 /nfs/dbraw/zinc/16/49/22/573164922.db2.gz MUTGYNTUOSEHBU-UHFFFAOYSA-N 0 0 165.196 0.945 10 0 ACAERN CO[C@@H](C)CCN1CCC(=O)C1=O 308290025 573164949 /nfs/dbraw/zinc/16/49/49/573164949.db2.gz FZVPUAZLPACLOY-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN COc1cnc(C[C@H](C)OC)[nH]c1=O 308512240 573164997 /nfs/dbraw/zinc/16/49/97/573164997.db2.gz SSABNQPZRIKLDG-LURJTMIESA-N 0 0 198.222 0.768 10 0 ACAERN CC(C)n1nc2c(c1CO)CNC2 257957654 573165018 /nfs/dbraw/zinc/16/50/18/573165018.db2.gz XCAMXKAAGOBRHI-UHFFFAOYSA-N 0 0 181.239 0.560 10 0 ACAERN O=C([O-])[C@H]1COCC2(CCCC2)[NH2+]1 257957634 573165060 /nfs/dbraw/zinc/16/50/60/573165060.db2.gz XBFAPDXSFGCAES-SSDOTTSWSA-N 0 0 185.223 0.372 10 0 ACAERN CCONC(=O)Cc1cncnc1 308300160 573165073 /nfs/dbraw/zinc/16/50/73/573165073.db2.gz JYOYXOPAKSNEON-UHFFFAOYSA-N 0 0 181.195 0.087 10 0 ACAERN CC(=O)NCCCCC(N)=S 82730320 573165082 /nfs/dbraw/zinc/16/50/82/573165082.db2.gz YZCKSOFZTGERQE-UHFFFAOYSA-N 0 0 174.269 0.579 10 0 ACAERN c1ccn(N[C@@H]2CCOC2)c1 85828461 573165091 /nfs/dbraw/zinc/16/50/91/573165091.db2.gz SASCNPTUGHUNJU-MRVPVSSYSA-N 0 0 152.197 0.821 10 0 ACAERN CCOCc1nc[nH]c(=O)c1C 238296865 573165097 /nfs/dbraw/zinc/16/50/97/573165097.db2.gz PRLKARSZDCFZPO-UHFFFAOYSA-N 0 0 168.196 0.615 10 0 ACAERN CC=C(C)C(=O)NCc1cn[nH]n1 308289090 573165099 /nfs/dbraw/zinc/16/50/99/573165099.db2.gz GAFIWLVSOAQWOE-ZZXKWVIFSA-N 0 0 180.211 0.387 10 0 ACAERN C/C=C\C(=O)N1CC[C@](C)(CO)C1 308299847 573165117 /nfs/dbraw/zinc/16/51/17/573165117.db2.gz LIUQDPRAOLWKRJ-XOULXFPDSA-N 0 0 183.251 0.793 10 0 ACAERN C/C=C(C)/C=C/C(=O)NCC(N)=O 308289105 573165122 /nfs/dbraw/zinc/16/51/22/573165122.db2.gz GANIVSOZKKKAMF-JLVHPEPXSA-N 0 0 182.223 0.110 10 0 ACAERN COCCOCn1cc(N)ccc1=O 379502142 573165161 /nfs/dbraw/zinc/16/51/61/573165161.db2.gz KDZMIXPTPTWZEZ-UHFFFAOYSA-N 0 0 198.222 0.051 10 0 ACAERN Cn1c(C[NH+](C)C)cnc1C(=O)[O-] 258236544 573165166 /nfs/dbraw/zinc/16/51/66/573165166.db2.gz QIQQFCYPRPLQRZ-UHFFFAOYSA-N 0 0 183.211 0.180 10 0 ACAERN CC(=O)[C@@H](N)c1cncc(N)c1 104673512 573165174 /nfs/dbraw/zinc/16/51/74/573165174.db2.gz BZHIKRHWIVXIGV-MRVPVSSYSA-N 0 0 165.196 0.253 10 0 ACAERN CCOCc1cnc(N)nc1 238296648 573165177 /nfs/dbraw/zinc/16/51/77/573165177.db2.gz DYZAUPWHIFLKOZ-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN O=C1C[C@H](Nn2cccc2)CCCN1 85830225 573165186 /nfs/dbraw/zinc/16/51/86/573165186.db2.gz ZZDJJXAGZKLXOS-SECBINFHSA-N 0 0 193.250 0.700 10 0 ACAERN COc1cncc([C@@H](N)C(C)=O)c1 104672701 573165187 /nfs/dbraw/zinc/16/51/87/573165187.db2.gz JSKJYVBZELGZAD-VIFPVBQESA-N 0 0 180.207 0.679 10 0 ACAERN Cn1cc(CNn2cccc2)nn1 85829110 573165206 /nfs/dbraw/zinc/16/52/06/573165206.db2.gz VRPVUDHCCPEKIM-UHFFFAOYSA-N 0 0 177.211 0.360 10 0 ACAERN CCc1ccc(C(=O)NC(N)=O)o1 85827486 573165212 /nfs/dbraw/zinc/16/52/12/573165212.db2.gz FQQRKRGPRYWCJK-UHFFFAOYSA-N 0 0 182.179 0.651 10 0 ACAERN Cn1nccc1CNn1cccc1 85828421 573165273 /nfs/dbraw/zinc/16/52/73/573165273.db2.gz YIUXQCFBKBDVSP-UHFFFAOYSA-N 0 0 176.223 0.965 10 0 ACAERN C=C=C(CO)C(=O)OCC 238297642 573165298 /nfs/dbraw/zinc/16/52/98/573165298.db2.gz MUSYFJBOLUOQCS-UHFFFAOYSA-N 0 0 142.154 0.253 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2ccncc21 104673566 573165324 /nfs/dbraw/zinc/16/53/24/573165324.db2.gz JSGOAONRERQIAK-SECBINFHSA-N 0 0 178.191 0.266 10 0 ACAERN O=C([O-])C[C@H](F)[C@@H]1CC[NH2+]C1 258563732 573165326 /nfs/dbraw/zinc/16/53/26/573165326.db2.gz QSJSGCSIKGZNHU-RITPCOANSA-N 0 0 161.176 0.409 10 0 ACAERN CC(=O)[C@@H](N)c1cnc(N)cc1C 104672709 573165346 /nfs/dbraw/zinc/16/53/46/573165346.db2.gz AVZDIVIJFVFUDM-SECBINFHSA-N 0 0 179.223 0.561 10 0 ACAERN CCO[C@H]1C[C@H]1C(=O)c1ncnn1C 689928712 573165358 /nfs/dbraw/zinc/16/53/58/573165358.db2.gz YTVNYJHNPNSKIE-RQJHMYQMSA-N 0 0 195.222 0.423 10 0 ACAERN CC(=O)c1ncc2c(n1)COC2 258567469 573165365 /nfs/dbraw/zinc/16/53/65/573165365.db2.gz RHBYXIDUWGIFIW-UHFFFAOYSA-N 0 0 164.164 0.709 10 0 ACAERN C/C=C\Cn1ccnn1 82200754 573165372 /nfs/dbraw/zinc/16/53/72/573165372.db2.gz ZEACAHRBXLNEOV-IHWYPQMZSA-N 0 0 123.159 0.854 10 0 ACAERN CCO[N-]C(=O)C[N@H+](C)CC(C)C 308300514 573165398 /nfs/dbraw/zinc/16/53/98/573165398.db2.gz KFDRSYGNYLMCDT-UHFFFAOYSA-N 0 0 188.271 0.642 10 0 ACAERN CCOC(=O)C1=NN(C)C(=O)CC1 82719742 573165404 /nfs/dbraw/zinc/16/54/04/573165404.db2.gz CGSIRVGLLOBQSJ-UHFFFAOYSA-N 0 0 184.195 0.158 10 0 ACAERN CC[C@@H](O)c1cc(C(=O)OC)n[nH]1 259349762 573165426 /nfs/dbraw/zinc/16/54/26/573165426.db2.gz CQTGEALWAIMZEM-SSDOTTSWSA-N 0 0 184.195 0.640 10 0 ACAERN CCc1nc2ccc(O)cn2n1 257957621 573165501 /nfs/dbraw/zinc/16/55/01/573165501.db2.gz MYGXBNDBAJLNRS-UHFFFAOYSA-N 0 0 163.180 0.997 10 0 ACAERN O=c1[nH]cc2c(O)cccn12 258563830 573165502 /nfs/dbraw/zinc/16/55/02/573165502.db2.gz QTKOVAUXWHQYLR-UHFFFAOYSA-N 0 0 150.137 0.746 10 0 ACAERN COC(=O)C(=O)CC1CC1 115225123 573165514 /nfs/dbraw/zinc/16/55/14/573165514.db2.gz KSCRCJTZVKPHIR-UHFFFAOYSA-N 0 0 142.154 0.529 10 0 ACAERN C[C@@H](C1CC1)[C@H](NN)c1cnn(C)c1 128905420 573165515 /nfs/dbraw/zinc/16/55/15/573165515.db2.gz XWQAJLOXNVYOMV-XVKPBYJWSA-N 0 0 194.282 0.971 10 0 ACAERN COc1ncccc1[C@@H](N)C(C)=O 104675069 573165516 /nfs/dbraw/zinc/16/55/16/573165516.db2.gz NGLFUTZBXQEXMM-QMMMGPOBSA-N 0 0 180.207 0.679 10 0 ACAERN CCO[C@@H]1C[C@H]1C(=O)c1cnn(C)n1 689927990 573165521 /nfs/dbraw/zinc/16/55/21/573165521.db2.gz XYTCIROATDBKLT-HTRCEHHLSA-N 0 0 195.222 0.423 10 0 ACAERN COc1ccc([C@H](N)C(C)=O)cn1 104674408 573165532 /nfs/dbraw/zinc/16/55/32/573165532.db2.gz FIRIIZSWUQVBHI-SECBINFHSA-N 0 0 180.207 0.679 10 0 ACAERN C[C@H]1COC[C@H]1[NH2+]CCCC(=O)[O-] 687951234 573165548 /nfs/dbraw/zinc/16/55/48/573165548.db2.gz GBBAPJWDXXDZOJ-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCCc2cccnc21 104675447 573165550 /nfs/dbraw/zinc/16/55/50/573165550.db2.gz WBCGWLZGIQYTGI-JTQLQIEISA-N 0 0 192.218 0.657 10 0 ACAERN CN(C)C(=O)C(=O)c1ccccn1 238296930 573165561 /nfs/dbraw/zinc/16/55/61/573165561.db2.gz CVHMUWDDQSIDRR-UHFFFAOYSA-N 0 0 178.191 0.353 10 0 ACAERN CC(=O)CN(C)C(=O)[C@H]1CCOC1 308289329 573165574 /nfs/dbraw/zinc/16/55/74/573165574.db2.gz CRZHBXFPEBFBDT-QMMMGPOBSA-N 0 0 185.223 0.070 10 0 ACAERN O=C([O-])C1C[NH+](CC2CC2)C1 82713743 573165575 /nfs/dbraw/zinc/16/55/75/573165575.db2.gz OGRJUFFAWNXQSI-UHFFFAOYSA-N 0 0 155.197 0.413 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@H+](C)CCC(=O)[O-] 687950814 573165618 /nfs/dbraw/zinc/16/56/18/573165618.db2.gz CMIXVZMQUKNHPP-SFYZADRCSA-N 0 0 187.239 0.428 10 0 ACAERN O=C([O-])C[C@H](F)C1C[NH2+]C1 258567206 573165639 /nfs/dbraw/zinc/16/56/39/573165639.db2.gz REQNEMAPTXJSJG-YFKPBYRVSA-N 0 0 147.149 0.019 10 0 ACAERN C[C@H]1COC[C@@H]1[N@H+](C)CCC(=O)[O-] 687950815 573165648 /nfs/dbraw/zinc/16/56/48/573165648.db2.gz CMIXVZMQUKNHPP-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN O=C([O-])[C@@H]1COCC2(CCCC2)[NH2+]1 257957635 573165651 /nfs/dbraw/zinc/16/56/51/573165651.db2.gz XBFAPDXSFGCAES-ZETCQYMHSA-N 0 0 185.223 0.372 10 0 ACAERN C/C=C(C)/C=C\C(=O)NCC(N)=O 308289106 573165660 /nfs/dbraw/zinc/16/56/60/573165660.db2.gz GANIVSOZKKKAMF-SBYNAHCQSA-N 0 0 182.223 0.110 10 0 ACAERN CC(=O)[C@H](N)c1ccc(C)nc1 104672680 573165664 /nfs/dbraw/zinc/16/56/64/573165664.db2.gz JIOMNRNOSCOWNG-VIFPVBQESA-N 0 0 164.208 0.979 10 0 ACAERN O=c1nnc2c([nH]1)CCCC2 258562092 573165669 /nfs/dbraw/zinc/16/56/69/573165669.db2.gz QOWHKPGTWFXJFJ-UHFFFAOYSA-N 0 0 151.169 0.456 10 0 ACAERN CCOCc1ncnc(N)c1C 238296942 573165680 /nfs/dbraw/zinc/16/56/80/573165680.db2.gz DXWKCFURXPVOTI-UHFFFAOYSA-N 0 0 167.212 0.904 10 0 ACAERN CC(C)[C@H]1CC(=O)N(C)N1 258565513 573172428 /nfs/dbraw/zinc/17/24/28/573172428.db2.gz RCVZMMPZVSFXBK-ZCFIWIBFSA-N 0 0 142.202 0.378 10 0 ACAERN CN1CCN(C)c2c(O)ccc(O)c21 238296531 573165708 /nfs/dbraw/zinc/16/57/08/573165708.db2.gz MHHPEDTVRPBKEM-UHFFFAOYSA-N 0 0 194.234 0.984 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc[nH]c1=S 104674129 573165715 /nfs/dbraw/zinc/16/57/15/573165715.db2.gz DCPKERZCLGTXDN-RXMQYKEDSA-N 0 0 184.220 0.455 10 0 ACAERN CN(C)C(=O)C1Oc2ccccc2O1 238297955 573165723 /nfs/dbraw/zinc/16/57/23/573165723.db2.gz LIWHVAYLEIVXJH-UHFFFAOYSA-N 0 0 193.202 0.872 10 0 ACAERN C[C@H](O)CCCN1CCO[C@H]2C[C@H]21 308290050 573165736 /nfs/dbraw/zinc/16/57/36/573165736.db2.gz GHWFYXTYZBVUGR-AEJSXWLSSA-N 0 0 185.267 0.621 10 0 ACAERN CN(C)C(=O)C1=CN(C)[C@H](O)CC1 238297538 573166325 /nfs/dbraw/zinc/16/63/25/573166325.db2.gz BKSQVBLRRRIXTK-MRVPVSSYSA-N 0 0 184.239 0.003 10 0 ACAERN CC(=O)[C@@H](N)c1cnccc1C 104675076 573165738 /nfs/dbraw/zinc/16/57/38/573165738.db2.gz RQUXKUWTCAXHNT-SECBINFHSA-N 0 0 164.208 0.979 10 0 ACAERN CC[C@@H](NN)c1ccnn1CCOC 308512136 573165750 /nfs/dbraw/zinc/16/57/50/573165750.db2.gz CPMJGLGVEWFULL-MRVPVSSYSA-N 0 0 198.270 0.444 10 0 ACAERN CC[C@H]1COC[C@]1(C(=O)[O-])[NH+](C)C 687951165 573165788 /nfs/dbraw/zinc/16/57/88/573165788.db2.gz FNFUKUUXQHPOMO-CBAPKCEASA-N 0 0 187.239 0.428 10 0 ACAERN Cc1ccc([C@@](C)([NH3+])C(=O)[O-])nc1 104674470 573165790 /nfs/dbraw/zinc/16/57/90/573165790.db2.gz BHTATXRODWBNJC-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN O=C([O-])C[C@@H](F)[C@@H]1CC[NH2+]C1 258563728 573165800 /nfs/dbraw/zinc/16/58/00/573165800.db2.gz QSJSGCSIKGZNHU-PHDIDXHHSA-N 0 0 161.176 0.409 10 0 ACAERN O=c1cccc([C@H]2COCCN2)[nH]1 104674566 573165817 /nfs/dbraw/zinc/16/58/17/573165817.db2.gz WWQILWQCUGTAHG-MRVPVSSYSA-N 0 0 180.207 0.448 10 0 ACAERN Nc1cccc([C@H]2COCCN2)n1 104674542 573165873 /nfs/dbraw/zinc/16/58/73/573165873.db2.gz HQXJWWANLMWINQ-MRVPVSSYSA-N 0 0 179.223 0.325 10 0 ACAERN Cc1cc(N)ncc1[C@H]([NH3+])C(=O)[O-] 104674771 573165886 /nfs/dbraw/zinc/16/58/86/573165886.db2.gz OZLZSPNMQSXFHE-ZETCQYMHSA-N 0 0 181.195 0.057 10 0 ACAERN O=C1C[C@H]2CC[C@@H]1[C@@H](O)C2 115166953 573166299 /nfs/dbraw/zinc/16/62/99/573166299.db2.gz NIRXVBNTTMVMMA-XVMARJQXSA-N 0 0 140.182 0.736 10 0 ACAERN CN(O)c1nc2nc[nH]c2c(=S)[nH]1 238296412 573165957 /nfs/dbraw/zinc/16/59/57/573165957.db2.gz FSLOXVUSEKNCFC-UHFFFAOYSA-N 0 0 197.223 0.467 10 0 ACAERN CC(=O)[C@@H](N)c1c[nH]c(=O)cc1C 104673490 573165998 /nfs/dbraw/zinc/16/59/98/573165998.db2.gz RHHXLURQLGZFPM-SECBINFHSA-N 0 0 180.207 0.684 10 0 ACAERN CCn1c(C(=O)[O-])c[nH+]c1N 258236629 573165999 /nfs/dbraw/zinc/16/59/99/573165999.db2.gz QJVCNVJPEOIGEH-UHFFFAOYSA-N 0 0 155.157 0.183 10 0 ACAERN CCn1cc(OC)c(=O)cc1CO 238297874 573166015 /nfs/dbraw/zinc/16/60/15/573166015.db2.gz JRGKFAPWIHKHKC-UHFFFAOYSA-N 0 0 183.207 0.369 10 0 ACAERN O=C1C[C@@H](C2CCC2)ON1 258563980 573166034 /nfs/dbraw/zinc/16/60/34/573166034.db2.gz QWIYKEOVSBGKAG-LURJTMIESA-N 0 0 141.170 0.607 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N(C2CC2)[C@H]1C 259351213 573166059 /nfs/dbraw/zinc/16/60/59/573166059.db2.gz JRMMVAVVAPQMJF-POYBYMJQSA-N 0 0 197.234 0.559 10 0 ACAERN [NH3+][C@@H]1CCC[C@@]12C[C@@H]2C(=O)[O-] 258567272 573166071 /nfs/dbraw/zinc/16/60/71/573166071.db2.gz RFMCXGHYNJNCDC-JKMUOGBPSA-N 0 0 155.197 0.589 10 0 ACAERN Cc1ccc([C@@](C)([NH3+])C(=O)[O-])cn1 104674574 573166090 /nfs/dbraw/zinc/16/60/90/573166090.db2.gz UEGPDAVGURWNRX-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN CCCn1nc(C(=O)OC)cc1N 259602242 573166308 /nfs/dbraw/zinc/16/63/08/573166308.db2.gz CWSONNJZXZQSDE-UHFFFAOYSA-N 0 0 183.211 0.662 10 0 ACAERN N[C@@]1(C(=O)[O-])C[C@@H]([NH3+])c2ccccc21 104675471 573166099 /nfs/dbraw/zinc/16/60/99/573166099.db2.gz ZPXGXJGCGLMKLD-SCZZXKLOSA-N 0 0 192.218 0.329 10 0 ACAERN CO[C@@H](C)[C@H](O)C(=O)N(C)C1CC1 308289492 573166310 /nfs/dbraw/zinc/16/63/10/573166310.db2.gz DSWLDAWRYVMOEW-XPUUQOCRSA-N 0 0 187.239 0.003 10 0 ACAERN Cc1cc(N)ncc1[C@@H]([NH3+])C(=O)[O-] 104674772 573166123 /nfs/dbraw/zinc/16/61/23/573166123.db2.gz OZLZSPNMQSXFHE-SSDOTTSWSA-N 0 0 181.195 0.057 10 0 ACAERN CCc1c(N)ncnc1N 82707689 573166124 /nfs/dbraw/zinc/16/61/24/573166124.db2.gz INUFKEKPQLXFAG-UHFFFAOYSA-N 0 0 138.174 0.203 10 0 ACAERN OCCC1(c2ccc[nH]2)COC1 259351701 573166135 /nfs/dbraw/zinc/16/61/35/573166135.db2.gz UFQZCXFCSVWACS-UHFFFAOYSA-N 0 0 167.208 0.665 10 0 ACAERN Cc1cc(F)ncc1[C@@H]([NH3+])C(=O)[O-] 104674036 573166142 /nfs/dbraw/zinc/16/61/42/573166142.db2.gz GRGCHUUJXRKATI-SSDOTTSWSA-N 0 0 184.170 0.614 10 0 ACAERN CN(C)C(=O)C1=CN(C)[C@@H](O)CC1 238297525 573166161 /nfs/dbraw/zinc/16/61/61/573166161.db2.gz BKSQVBLRRRIXTK-QMMMGPOBSA-N 0 0 184.239 0.003 10 0 ACAERN CC[C@](C)([NH2+]Cc1cn[nH]c1)C(=O)[O-] 308511676 573166173 /nfs/dbraw/zinc/16/61/73/573166173.db2.gz SITRRWGKTUTGDE-VIFPVBQESA-N 0 0 197.238 0.753 10 0 ACAERN N[C@@]12CCN(CC1(F)F)C2 258563916 573166177 /nfs/dbraw/zinc/16/61/77/573166177.db2.gz QVDODDLBBKFKSC-RXMQYKEDSA-N 0 0 148.156 0.039 10 0 ACAERN CC[NH2+]Cc1cccc(N)n1 115172686 573166195 /nfs/dbraw/zinc/16/61/95/573166195.db2.gz SXCCVJFTQZXWBY-UHFFFAOYSA-N 0 0 151.213 0.773 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1ncccc1F 104673236 573166210 /nfs/dbraw/zinc/16/62/10/573166210.db2.gz XYOZBWHXDKTWGO-LURJTMIESA-N 0 0 184.170 0.695 10 0 ACAERN Nc1ccc([C@H]([NH3+])CC(=O)[O-])nc1 104673331 573166316 /nfs/dbraw/zinc/16/63/16/573166316.db2.gz SCTCRFVTBVSVQM-ZCFIWIBFSA-N 0 0 181.195 0.138 10 0 ACAERN CC[C@@H]1COC[C@]1(C(=O)[O-])[NH+](C)C 687951164 573166231 /nfs/dbraw/zinc/16/62/31/573166231.db2.gz FNFUKUUXQHPOMO-APPZFPTMSA-N 0 0 187.239 0.428 10 0 ACAERN CC[C@@H](C)[C@@H](O)CCO 115189208 573166280 /nfs/dbraw/zinc/16/62/80/573166280.db2.gz PESGUTZAXXQWJP-RQJHMYQMSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@H](O)CNn1cccc1 85830720 573167147 /nfs/dbraw/zinc/16/71/47/573167147.db2.gz YLMBSNHQUWSZMF-ZETCQYMHSA-N 0 0 140.186 0.412 10 0 ACAERN CC(=O)[C@H](N)c1cncc(F)c1 104673479 573168044 /nfs/dbraw/zinc/16/80/44/573168044.db2.gz XCVPSQODAGPKDK-QMMMGPOBSA-N 0 0 168.171 0.810 10 0 ACAERN O=C1N[C@@H](O)c2c(F)cccc21 115186961 573166967 /nfs/dbraw/zinc/16/69/67/573166967.db2.gz FGJCVUHQFUCHRA-QMMMGPOBSA-N 0 0 167.139 0.560 10 0 ACAERN Nc1cc([C@@H]([NH3+])CC(=O)[O-])ccn1 104674685 573166968 /nfs/dbraw/zinc/16/69/68/573166968.db2.gz XAMWDZSBIWGYAK-LURJTMIESA-N 0 0 181.195 0.138 10 0 ACAERN CCO[C@@H]1C[C@@H]1C(=O)c1cnn(C)n1 689927993 573166987 /nfs/dbraw/zinc/16/69/87/573166987.db2.gz XYTCIROATDBKLT-POYBYMJQSA-N 0 0 195.222 0.423 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCc2ccncc21 104673568 573167004 /nfs/dbraw/zinc/16/70/04/573167004.db2.gz JSGOAONRERQIAK-VIFPVBQESA-N 0 0 178.191 0.266 10 0 ACAERN CN1Cc2cnc(N)nc2NC1=O 238296377 573167016 /nfs/dbraw/zinc/16/70/16/573167016.db2.gz ZWHPBGCQMJCPLK-UHFFFAOYSA-N 0 0 179.183 0.036 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N(C2CC2)[C@@H]1C 259351210 573167047 /nfs/dbraw/zinc/16/70/47/573167047.db2.gz JRMMVAVVAPQMJF-HTRCEHHLSA-N 0 0 197.234 0.559 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(C)nc1 104672676 573167071 /nfs/dbraw/zinc/16/70/71/573167071.db2.gz JIOMNRNOSCOWNG-SECBINFHSA-N 0 0 164.208 0.979 10 0 ACAERN OCC1(Cc2cccnc2)COC1 259351600 573168054 /nfs/dbraw/zinc/16/80/54/573168054.db2.gz LZXZJDOGMVSVTI-UHFFFAOYSA-N 0 0 179.219 0.633 10 0 ACAERN CCCN1C(=O)CCN1[C@@H](C)CO 257957644 573167091 /nfs/dbraw/zinc/16/70/91/573167091.db2.gz XBRNLZRRMOVKPN-QMMMGPOBSA-N 0 0 186.255 0.227 10 0 ACAERN Fc1ccc([C@H]2COCCN2)nc1 104673710 573167184 /nfs/dbraw/zinc/16/71/84/573167184.db2.gz AIVMVSAXSXKBGQ-SECBINFHSA-N 0 0 182.198 0.882 10 0 ACAERN O[C@@H]1CCC[C@@H]1Nn1cccc1 85830921 573167205 /nfs/dbraw/zinc/16/72/05/573167205.db2.gz VRDVQCXTWCEPHG-DTWKUNHWSA-N 0 0 166.224 0.945 10 0 ACAERN CN1CC[C@H](Nn2cccc2)C1=O 85830422 573168058 /nfs/dbraw/zinc/16/80/58/573168058.db2.gz XGGUCIYGSGAIQO-QMMMGPOBSA-N 0 0 179.223 0.262 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCCc2ccncc21 104675454 573167214 /nfs/dbraw/zinc/16/72/14/573167214.db2.gz MJYUZWHCVXELPY-JTQLQIEISA-N 0 0 192.218 0.657 10 0 ACAERN COC(=O)CNn1cccc1 85830891 573167217 /nfs/dbraw/zinc/16/72/17/573167217.db2.gz CAYHHFMOBSMVRE-UHFFFAOYSA-N 0 0 154.169 0.205 10 0 ACAERN Cc1cc(F)ncc1[C@H]([NH3+])C(=O)[O-] 104674033 573167233 /nfs/dbraw/zinc/16/72/33/573167233.db2.gz GRGCHUUJXRKATI-ZETCQYMHSA-N 0 0 184.170 0.614 10 0 ACAERN COC(=O)[C@H]1CC(=O)N(C2CC2)[C@@H]1C 259351216 573167234 /nfs/dbraw/zinc/16/72/34/573167234.db2.gz JRMMVAVVAPQMJF-SVRRBLITSA-N 0 0 197.234 0.559 10 0 ACAERN Cc1ccc(C)n1N[C@H](C)C(N)=O 85831351 573167241 /nfs/dbraw/zinc/16/72/41/573167241.db2.gz JCXBXIJTEDEGGI-MRVPVSSYSA-N 0 0 181.239 0.522 10 0 ACAERN O=C(Nn1cccc1)[C@H]1CSCN1 85831630 573167248 /nfs/dbraw/zinc/16/72/48/573167248.db2.gz AVVIIJKWHYTZOY-SSDOTTSWSA-N 0 0 197.263 0.221 10 0 ACAERN [NH3+][C@@H]1CCC[C@]12C[C@H]2C(=O)[O-] 258567273 573167264 /nfs/dbraw/zinc/16/72/64/573167264.db2.gz RFMCXGHYNJNCDC-SHYZEUOFSA-N 0 0 155.197 0.589 10 0 ACAERN CC[C@@H](C)[C@@H](NC(=O)OC)C(N)=O 308290440 573167267 /nfs/dbraw/zinc/16/72/67/573167267.db2.gz GRONJJMKMFUDNP-PHDIDXHHSA-N 0 0 188.227 0.242 10 0 ACAERN CC(=O)c1cccn1CC(N)=O 85832469 573167274 /nfs/dbraw/zinc/16/72/74/573167274.db2.gz GMEOOVLZIPYBQA-UHFFFAOYSA-N 0 0 166.180 0.176 10 0 ACAERN O=C1C[C@@H](CO)CC2(CC2)N1 258567417 573167283 /nfs/dbraw/zinc/16/72/83/573167283.db2.gz RGHDSCWXPOWPEY-ZCFIWIBFSA-N 0 0 155.197 0.038 10 0 ACAERN CC(C)(C)C(=O)NC(C)(C)C(N)=O 82738191 573167326 /nfs/dbraw/zinc/16/73/26/573167326.db2.gz XLPXTPVKTYNQJP-UHFFFAOYSA-N 0 0 186.255 0.413 10 0 ACAERN CCCN1C(=O)CCN1[C@H](C)CO 257957641 573168061 /nfs/dbraw/zinc/16/80/61/573168061.db2.gz XBRNLZRRMOVKPN-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN Cc1ccc(C)n1N[C@H]1COC[C@H]1O 85830995 573167355 /nfs/dbraw/zinc/16/73/55/573167355.db2.gz ZPSMFAZUDFKPLW-VHSXEESVSA-N 0 0 196.250 0.408 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cccc(=O)[nH]1 104674303 573167807 /nfs/dbraw/zinc/16/78/07/573167807.db2.gz MDOGDGROQQKRBK-YFKPBYRVSA-N 0 0 182.179 0.262 10 0 ACAERN C[C@@H]1COC[C@H]1[N@H+](C)CCC(=O)[O-] 687950812 573167418 /nfs/dbraw/zinc/16/74/18/573167418.db2.gz CMIXVZMQUKNHPP-HTQZYQBOSA-N 0 0 187.239 0.428 10 0 ACAERN O=C1C[C@H](C2CCC2)ON1 258563983 573167425 /nfs/dbraw/zinc/16/74/25/573167425.db2.gz QWIYKEOVSBGKAG-ZCFIWIBFSA-N 0 0 141.170 0.607 10 0 ACAERN CC[C@@H](C)[C@@H](NCC(F)F)C(N)=O 308290118 573167441 /nfs/dbraw/zinc/16/74/41/573167441.db2.gz GOWSYUUKHPGJHU-IYSWYEEDSA-N 0 0 194.225 0.741 10 0 ACAERN CC(C)NN1CCOCC1 115210848 573167442 /nfs/dbraw/zinc/16/74/42/573167442.db2.gz IGEHYYSPQFMIOU-UHFFFAOYSA-N 0 0 144.218 0.232 10 0 ACAERN COC[C@@H](C)CC(N)=O 82707734 573167482 /nfs/dbraw/zinc/16/74/82/573167482.db2.gz HQMDVQZBNKYNBL-YFKPBYRVSA-N 0 0 131.175 0.144 10 0 ACAERN O=Cc1nncc(C2CCC2)n1 258563880 573167487 /nfs/dbraw/zinc/16/74/87/573167487.db2.gz QUCFXKYJAWABLF-UHFFFAOYSA-N 0 0 163.180 0.952 10 0 ACAERN C[C@@H](O)CCNc1cncc(N)n1 82707880 573167531 /nfs/dbraw/zinc/16/75/31/573167531.db2.gz WCVOUHVKGYVAFG-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2cccnc21 104673561 573167533 /nfs/dbraw/zinc/16/75/33/573167533.db2.gz BQAHDHHYMYFMJO-SECBINFHSA-N 0 0 178.191 0.266 10 0 ACAERN Cn1ccnc(Nn2cccc2)c1=O 85832146 573167552 /nfs/dbraw/zinc/16/75/52/573167552.db2.gz IIPMGAOIINUZKT-UHFFFAOYSA-N 0 0 190.206 0.457 10 0 ACAERN Cc1ccc(C)n1Nc1nnnn1C 85832368 573167575 /nfs/dbraw/zinc/16/75/75/573167575.db2.gz COGVHFHXENAZQY-UHFFFAOYSA-N 0 0 192.226 0.504 10 0 ACAERN O=C([O-])[C@@H](F)C[C@@H]1CC[NH2+]C1 258563813 573167600 /nfs/dbraw/zinc/16/76/00/573167600.db2.gz QTDMLSZDPMXKGL-WDSKDSINSA-N 0 0 161.176 0.409 10 0 ACAERN CC(=O)CN(C)C(=O)[C@@H]1CCOC1 308289326 573167639 /nfs/dbraw/zinc/16/76/39/573167639.db2.gz CRZHBXFPEBFBDT-MRVPVSSYSA-N 0 0 185.223 0.070 10 0 ACAERN CCn1c(SC)nc(N)cc1=O 257957557 573167642 /nfs/dbraw/zinc/16/76/42/573167642.db2.gz WZODEHWSJXRHDO-UHFFFAOYSA-N 0 0 185.252 0.567 10 0 ACAERN C[C@H]([NH3+])c1cnc(N)cc1C(=O)[O-] 104673178 573167645 /nfs/dbraw/zinc/16/76/45/573167645.db2.gz IGFJWAUVUVDQES-BYPYZUCNSA-N 0 0 181.195 0.382 10 0 ACAERN CC[C@H]1C(Cl)=NO[C@H]1CO 238298452 573167670 /nfs/dbraw/zinc/16/76/70/573167670.db2.gz FMZXYXKEYYBMRX-UHNVWZDZSA-N 0 0 163.604 0.956 10 0 ACAERN [NH3+][C@@H](CCC(=O)[O-])C1CCC1 104674958 573167678 /nfs/dbraw/zinc/16/76/78/573167678.db2.gz PQIPUIGOOVPCJO-ZETCQYMHSA-N 0 0 157.213 0.979 10 0 ACAERN NNCN1CCc2ccccc21 258567107 573167683 /nfs/dbraw/zinc/16/76/83/573167683.db2.gz CLQPQEMBQLANHF-UHFFFAOYSA-N 0 0 163.224 0.470 10 0 ACAERN Nc1ccc2c(c1)C[C@@H](O)CO2 258562109 573167686 /nfs/dbraw/zinc/16/76/86/573167686.db2.gz QPEUNDWGHFZPCK-MRVPVSSYSA-N 0 0 165.192 0.565 10 0 ACAERN CN(C)[P@@]1(=O)OCC[C@@H]1O 238303734 573167698 /nfs/dbraw/zinc/16/76/98/573167698.db2.gz ROPGHRKEBMUUIT-FWOIEVBISA-N 0 0 165.129 0.480 10 0 ACAERN CC[C@H](C)[C@H](O)CCO 115189215 573167702 /nfs/dbraw/zinc/16/77/02/573167702.db2.gz PESGUTZAXXQWJP-NKWVEPMBSA-N 0 0 132.203 0.776 10 0 ACAERN Cc1nonc1CNn1cccc1 85830636 573167704 /nfs/dbraw/zinc/16/77/04/573167704.db2.gz YFOASEMJLDUVJT-UHFFFAOYSA-N 0 0 178.195 0.923 10 0 ACAERN CCCc1cnnc(CNC)n1 258563849 573167727 /nfs/dbraw/zinc/16/77/27/573167727.db2.gz QTSXTGISAJQGDW-UHFFFAOYSA-N 0 0 166.228 0.544 10 0 ACAERN C[C@H](O)Cn1ccc([C@H](C)O)c1 85834272 573167733 /nfs/dbraw/zinc/16/77/33/573167733.db2.gz AXRNVWCKNQVCPH-YUMQZZPRSA-N 0 0 169.224 0.922 10 0 ACAERN Cc1ccc(C)n1N[C@@H]1COC[C@@H]1O 85830990 573167742 /nfs/dbraw/zinc/16/77/42/573167742.db2.gz ZPSMFAZUDFKPLW-ZJUUUORDSA-N 0 0 196.250 0.408 10 0 ACAERN C[C@H](O)c1cccn1Cc1ncon1 85833339 573167748 /nfs/dbraw/zinc/16/77/48/573167748.db2.gz BXGOTCXGOLQSFL-ZETCQYMHSA-N 0 0 193.206 0.973 10 0 ACAERN CC(C)C(=O)Nc1c[nH]c(C=O)n1 115187588 573167784 /nfs/dbraw/zinc/16/77/84/573167784.db2.gz JYNVDZRAIMUJLJ-UHFFFAOYSA-N 0 0 181.195 0.817 10 0 ACAERN C[C@@H](O)Cn1cccc1[C@@H](C)O 85833511 573167800 /nfs/dbraw/zinc/16/78/00/573167800.db2.gz CPHTXKJBUHFEGR-HTQZYQBOSA-N 0 0 169.224 0.922 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2cnccc21 104673576 573168097 /nfs/dbraw/zinc/16/80/97/573168097.db2.gz GWGYFNOOOHPMTJ-SECBINFHSA-N 0 0 178.191 0.266 10 0 ACAERN CC(=O)[C@H](N)c1cncc(N)c1 104673509 573167823 /nfs/dbraw/zinc/16/78/23/573167823.db2.gz BZHIKRHWIVXIGV-QMMMGPOBSA-N 0 0 165.196 0.253 10 0 ACAERN [NH3+][C@@H]1CCC[C@@]12C[C@H]2C(=O)[O-] 258567271 573167834 /nfs/dbraw/zinc/16/78/34/573167834.db2.gz RFMCXGHYNJNCDC-BBVRLYRLSA-N 0 0 155.197 0.589 10 0 ACAERN CCn1ccc(=O)c(OC)c1 238298522 573167857 /nfs/dbraw/zinc/16/78/57/573167857.db2.gz PPNWQSKUKSIGGB-UHFFFAOYSA-N 0 0 153.181 0.877 10 0 ACAERN O=C([O-])[C@@H](F)C[C@H]1CC[NH2+]C1 258563808 573167890 /nfs/dbraw/zinc/16/78/90/573167890.db2.gz QTDMLSZDPMXKGL-RITPCOANSA-N 0 0 161.176 0.409 10 0 ACAERN CO[C@H](C)[C@H](O)C(=O)N(C)C1CC1 308289491 573167962 /nfs/dbraw/zinc/16/79/62/573167962.db2.gz DSWLDAWRYVMOEW-SVRRBLITSA-N 0 0 187.239 0.003 10 0 ACAERN CN1C(=O)C[C@@H](O)[C@H]1c1cccnc1 238303128 573167965 /nfs/dbraw/zinc/16/79/65/573167965.db2.gz XGCCBKJIKOMKRR-PSASIEDQSA-N 0 0 192.218 0.346 10 0 ACAERN N[C@@]1(C(=O)[O-])C[C@H]([NH3+])c2ccccc21 104675474 573167966 /nfs/dbraw/zinc/16/79/66/573167966.db2.gz ZPXGXJGCGLMKLD-WPRPVWTQSA-N 0 0 192.218 0.329 10 0 ACAERN O=C1NCCCC[C@@H]1Nn1cccc1 85830747 573167984 /nfs/dbraw/zinc/16/79/84/573167984.db2.gz PHYQLAHIBNZHIT-VIFPVBQESA-N 0 0 193.250 0.700 10 0 ACAERN C[C@@H]([NH3+])c1cc(C(=O)[O-])cnc1N 104674829 573168010 /nfs/dbraw/zinc/16/80/10/573168010.db2.gz CDFCUBDNXDFLKQ-SCSAIBSYSA-N 0 0 181.195 0.382 10 0 ACAERN O[C@H]1CCC[C@H]1Nn1cccc1 85830916 573168011 /nfs/dbraw/zinc/16/80/11/573168011.db2.gz VRDVQCXTWCEPHG-BDAKNGLRSA-N 0 0 166.224 0.945 10 0 ACAERN CCc1nc(C(=O)N(CC)OC)n[nH]1 308511459 573168013 /nfs/dbraw/zinc/16/80/13/573168013.db2.gz CGTIFFGKWYBKKC-UHFFFAOYSA-N 0 0 198.226 0.391 10 0 ACAERN CC[C@H](C)[C@H](NCC(F)F)C(N)=O 308290117 573168017 /nfs/dbraw/zinc/16/80/17/573168017.db2.gz GOWSYUUKHPGJHU-FSPLSTOPSA-N 0 0 194.225 0.741 10 0 ACAERN COCCOCn1cccc(N)c1=O 379537061 573168378 /nfs/dbraw/zinc/16/83/78/573168378.db2.gz MBCDXYMRRAPPOW-UHFFFAOYSA-N 0 0 198.222 0.051 10 0 ACAERN Cc1ccc(C)n1N[C@H]1COC[C@@H]1O 85830992 573168342 /nfs/dbraw/zinc/16/83/42/573168342.db2.gz ZPSMFAZUDFKPLW-UWVGGRQHSA-N 0 0 196.250 0.408 10 0 ACAERN CCc1occc1[C@H]([NH3+])C(=O)[O-] 104673076 573168357 /nfs/dbraw/zinc/16/83/57/573168357.db2.gz XBSDRQPXMQCSTI-ZETCQYMHSA-N 0 0 169.180 0.926 10 0 ACAERN C[C@H](O)Cn1cccc1[C@@H](C)O 85833510 573168399 /nfs/dbraw/zinc/16/83/99/573168399.db2.gz CPHTXKJBUHFEGR-JGVFFNPUSA-N 0 0 169.224 0.922 10 0 ACAERN CCO[C@H]1C[C@H]1C(=O)c1cnn(C)n1 689927998 573168407 /nfs/dbraw/zinc/16/84/07/573168407.db2.gz XYTCIROATDBKLT-SVRRBLITSA-N 0 0 195.222 0.423 10 0 ACAERN C[C@@H](O)c1ccn(CC(N)=O)c1 85833902 573168421 /nfs/dbraw/zinc/16/84/21/573168421.db2.gz DLFLAJMQCUMFGK-ZCFIWIBFSA-N 0 0 168.196 0.027 10 0 ACAERN C/C=C\C(=O)N1CC[C@@](C)(CO)C1 308299846 573168423 /nfs/dbraw/zinc/16/84/23/573168423.db2.gz LIUQDPRAOLWKRJ-UMBAGQNISA-N 0 0 183.251 0.793 10 0 ACAERN O=C([O-])C[C@@H](F)C1C[NH2+]C1 258567202 573168492 /nfs/dbraw/zinc/16/84/92/573168492.db2.gz REQNEMAPTXJSJG-RXMQYKEDSA-N 0 0 147.149 0.019 10 0 ACAERN CC[C@@H](C)[NH2+]CC1(C(=O)[O-])COC1 258561846 573168501 /nfs/dbraw/zinc/16/85/01/573168501.db2.gz BVWPPTDEDGQBKL-SSDOTTSWSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@H]([NH3+])c1cc(C(=O)[O-])cnc1N 104674825 573168505 /nfs/dbraw/zinc/16/85/05/573168505.db2.gz CDFCUBDNXDFLKQ-BYPYZUCNSA-N 0 0 181.195 0.382 10 0 ACAERN COC(=O)C=CNCC[C@H](C)OC 308289497 573168513 /nfs/dbraw/zinc/16/85/13/573168513.db2.gz DTKANHQMZJOVMW-IVGLGHLBSA-N 0 0 187.239 0.688 10 0 ACAERN CCOCCOC(=O)[C@H](C)COC 308289233 573168551 /nfs/dbraw/zinc/16/85/51/573168551.db2.gz COUIWHWPCKDWSU-MRVPVSSYSA-N 0 0 190.239 0.849 10 0 ACAERN CN1C(=O)CC[C@H]2CCNC(=O)C[C@@H]21 238303463 573168556 /nfs/dbraw/zinc/16/85/56/573168556.db2.gz RPLDXQNNYQSTCT-YUMQZZPRSA-N 0 0 196.250 0.133 10 0 ACAERN O=C1N[C@@H](O)c2cc(F)c(F)cc21 115189897 573168592 /nfs/dbraw/zinc/16/85/92/573168592.db2.gz IWELDUGCUOLGSM-ZETCQYMHSA-N 0 0 185.129 0.699 10 0 ACAERN CC(=O)[C@H](N)c1cnc(F)c(N)c1 104673527 573168610 /nfs/dbraw/zinc/16/86/10/573168610.db2.gz WYNVHLNVHWZVEG-ZETCQYMHSA-N 0 0 183.186 0.392 10 0 ACAERN CC[C@H](O)C(=N)OC 238303342 573168611 /nfs/dbraw/zinc/16/86/11/573168611.db2.gz GIUCFUVCGVSECH-BYPYZUCNSA-N 0 0 117.148 0.381 10 0 ACAERN CN1C(=O)C[C@H]2CCC(=O)C[C@@H]21 238303426 573168640 /nfs/dbraw/zinc/16/86/40/573168640.db2.gz XBAHTTMAGJCRFD-SVRRBLITSA-N 0 0 167.208 0.586 10 0 ACAERN C/C=C\CNN 82224940 573168642 /nfs/dbraw/zinc/16/86/42/573168642.db2.gz SHHBQSBSBLLJKJ-IHWYPQMZSA-N 0 0 86.138 0.026 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCCc2cccnc21 104675450 573168886 /nfs/dbraw/zinc/16/88/86/573168886.db2.gz WBCGWLZGIQYTGI-SNVBAGLBSA-N 0 0 192.218 0.657 10 0 ACAERN CC[C@]1(C)C(=O)NC[C@@H](C)C1=O 238302953 573168681 /nfs/dbraw/zinc/16/86/81/573168681.db2.gz UDFMSKBSHCARDC-MUWHJKNJSA-N 0 0 169.224 0.738 10 0 ACAERN C[C@@H](O)c1cccn1Cc1ncon1 85833341 573168697 /nfs/dbraw/zinc/16/86/97/573168697.db2.gz BXGOTCXGOLQSFL-SSDOTTSWSA-N 0 0 193.206 0.973 10 0 ACAERN CNC(=O)CNn1c(C)ccc1C 85831220 573168892 /nfs/dbraw/zinc/16/88/92/573168892.db2.gz RAXKBKQGCSUYEP-UHFFFAOYSA-N 0 0 181.239 0.394 10 0 ACAERN Cc1ccc(C)n1N[C@@H](C)C(N)=O 85831350 573168724 /nfs/dbraw/zinc/16/87/24/573168724.db2.gz JCXBXIJTEDEGGI-QMMMGPOBSA-N 0 0 181.239 0.522 10 0 ACAERN CCO[C@H]1NC(=O)Nc2nccnc21 238298799 573168748 /nfs/dbraw/zinc/16/87/48/573168748.db2.gz HJOXYVYTCLZBOT-SSDOTTSWSA-N 0 0 194.194 0.647 10 0 ACAERN CC[C@H](O)c1cc(C(=O)OC)n[nH]1 259349766 573168766 /nfs/dbraw/zinc/16/87/66/573168766.db2.gz CQTGEALWAIMZEM-ZETCQYMHSA-N 0 0 184.195 0.640 10 0 ACAERN CC(=O)[C@H](N)c1ccc(=O)[nH]c1 104675087 573168769 /nfs/dbraw/zinc/16/87/69/573168769.db2.gz DNTSDWNMKFOZNS-QMMMGPOBSA-N 0 0 166.180 0.376 10 0 ACAERN C[C@H](O)CCCN1CCO[C@@H]2C[C@@H]21 308290216 573168806 /nfs/dbraw/zinc/16/88/06/573168806.db2.gz GHWFYXTYZBVUGR-LPEHRKFASA-N 0 0 185.267 0.621 10 0 ACAERN CC[C@H](NN)c1ccnn1CCOC 308512137 573168822 /nfs/dbraw/zinc/16/88/22/573168822.db2.gz CPMJGLGVEWFULL-QMMMGPOBSA-N 0 0 198.270 0.444 10 0 ACAERN O=C([O-])[C@H](F)C[C@H]1CC[NH2+]C1 258563805 573168838 /nfs/dbraw/zinc/16/88/38/573168838.db2.gz QTDMLSZDPMXKGL-PHDIDXHHSA-N 0 0 161.176 0.409 10 0 ACAERN CC[C@@](C)(CON)C(=O)OC 258563878 573168862 /nfs/dbraw/zinc/16/88/62/573168862.db2.gz QUAOKVBLSSAICV-ZETCQYMHSA-N 0 0 161.201 0.466 10 0 ACAERN Cc1ccc(C)n1NCCOCCO 85831367 573168874 /nfs/dbraw/zinc/16/88/74/573168874.db2.gz AHZMAJJSCZVBJB-UHFFFAOYSA-N 0 0 198.266 0.657 10 0 ACAERN CCC1=C(C(=O)[O-])C[NH2+]CC1 258567434 573168876 /nfs/dbraw/zinc/16/88/76/573168876.db2.gz RGTYZNKMSXEHDP-UHFFFAOYSA-N 0 0 155.197 0.771 10 0 ACAERN Nc1nnc2n1CC[C@H](F)C2 258563920 573168897 /nfs/dbraw/zinc/16/88/97/573168897.db2.gz QVGLBRHMRWNLFW-BYPYZUCNSA-N 0 0 156.164 0.145 10 0 ACAERN O=C1NCCCC[C@H]1Nn1cccc1 85830745 573168915 /nfs/dbraw/zinc/16/89/15/573168915.db2.gz PHYQLAHIBNZHIT-SECBINFHSA-N 0 0 193.250 0.700 10 0 ACAERN COC1(c2ccccn2)COC1 258564045 573168927 /nfs/dbraw/zinc/16/89/27/573168927.db2.gz MNDBYXRJGZOTQP-UHFFFAOYSA-N 0 0 165.192 0.954 10 0 ACAERN O[C@@H]1CCC[C@H]1Nn1cccc1 85830920 573168939 /nfs/dbraw/zinc/16/89/39/573168939.db2.gz VRDVQCXTWCEPHG-RKDXNWHRSA-N 0 0 166.224 0.945 10 0 ACAERN CC(=O)[C@@H](N)c1c[nH]c(=O)c(C)c1 104673518 573168981 /nfs/dbraw/zinc/16/89/81/573168981.db2.gz DWLCFKBJQTYEPS-MRVPVSSYSA-N 0 0 180.207 0.684 10 0 ACAERN CC(=O)[C@@H](N)c1ccco1 104672695 573168995 /nfs/dbraw/zinc/16/89/95/573168995.db2.gz IQAOAYDLMHTSHD-SSDOTTSWSA-N 0 0 139.154 0.868 10 0 ACAERN CCOCC1CCN(C(N)=O)CC1 308300459 573169006 /nfs/dbraw/zinc/16/90/06/573169006.db2.gz KDAIPASZHYBRDY-UHFFFAOYSA-N 0 0 186.255 0.814 10 0 ACAERN C[C@H]1CN(C2CCC(=O)CC2)C(=O)N1 259351242 573169030 /nfs/dbraw/zinc/16/90/30/573169030.db2.gz IERWMEXVUFFHQF-ZETCQYMHSA-N 0 0 196.250 0.912 10 0 ACAERN CNC(=O)Cn1ccc(C(C)=O)c1 85832824 573169031 /nfs/dbraw/zinc/16/90/31/573169031.db2.gz UVVLIWSYETURHX-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN COC[C@@H](O)CNc1nc(C)co1 308285987 573169035 /nfs/dbraw/zinc/16/90/35/573169035.db2.gz BXHZJLQGIHAQMF-ZETCQYMHSA-N 0 0 186.211 0.402 10 0 ACAERN CC[C@H](O)C(=O)C(C)(C)O 238303384 573169054 /nfs/dbraw/zinc/16/90/54/573169054.db2.gz UMKQYMLJBHSAKC-YFKPBYRVSA-N 0 0 146.186 0.097 10 0 ACAERN CC(C)OC(=O)CNn1cccc1 85830315 573169367 /nfs/dbraw/zinc/16/93/67/573169367.db2.gz BTLVYDRRVRPYKR-UHFFFAOYSA-N 0 0 182.223 0.983 10 0 ACAERN CC(=O)[C@H](N)c1ccc(CO)nc1 104674413 573169082 /nfs/dbraw/zinc/16/90/82/573169082.db2.gz MNVNVHKUORSPIR-VIFPVBQESA-N 0 0 180.207 0.163 10 0 ACAERN c1ccn(NC2COC2)c1 85830497 573169090 /nfs/dbraw/zinc/16/90/90/573169090.db2.gz SXBGOOOHEFEGOB-UHFFFAOYSA-N 0 0 138.170 0.430 10 0 ACAERN COc1ccc([C@@H](N)C(C)=O)cn1 104674404 573169097 /nfs/dbraw/zinc/16/90/97/573169097.db2.gz FIRIIZSWUQVBHI-VIFPVBQESA-N 0 0 180.207 0.679 10 0 ACAERN CC[C@@H]1[C@H](O)OC=C2C(=O)NCC[C@@H]21 238298801 573169109 /nfs/dbraw/zinc/16/91/09/573169109.db2.gz ZKGJDWQEROBQOX-NYNCVSEMSA-N 0 0 197.234 0.381 10 0 ACAERN C[C@H](N)c1nnc(N[C@@H]2CCOC2)o1 235516289 573169113 /nfs/dbraw/zinc/16/91/13/573169113.db2.gz GJLXYQGSZYCICK-NTSWFWBYSA-N 0 0 198.226 0.290 10 0 ACAERN CCO[C@H]1C[C@@H]1C(=O)c1cnn(C)n1 689928001 573169372 /nfs/dbraw/zinc/16/93/72/573169372.db2.gz XYTCIROATDBKLT-XPUUQOCRSA-N 0 0 195.222 0.423 10 0 ACAERN CN1CC[C@@H](Nn2cccc2)C1=O 85830423 573169131 /nfs/dbraw/zinc/16/91/31/573169131.db2.gz XGGUCIYGSGAIQO-MRVPVSSYSA-N 0 0 179.223 0.262 10 0 ACAERN C[C@H](O)c1cccn1CC(N)=O 85833211 573169373 /nfs/dbraw/zinc/16/93/73/573169373.db2.gz WJQNGKCWVHFMCK-LURJTMIESA-N 0 0 168.196 0.027 10 0 ACAERN CCC(=O)O[C@H]1CCN(CCF)C1 308289360 573169161 /nfs/dbraw/zinc/16/91/61/573169161.db2.gz GCFQRECIXDNFIJ-QMMMGPOBSA-N 0 0 189.230 0.983 10 0 ACAERN CC[C@@H]1C(=O)C[C@@H](C)OC1=O 238298609 573169164 /nfs/dbraw/zinc/16/91/64/573169164.db2.gz WGUUUURGUIDRIM-PHDIDXHHSA-N 0 0 156.181 0.917 10 0 ACAERN C[NH2+]Cc1cccnc1C(=O)[O-] 258564009 573169178 /nfs/dbraw/zinc/16/91/78/573169178.db2.gz QWZDXQMYVYFBFW-UHFFFAOYSA-N 0 0 166.180 0.499 10 0 ACAERN O=C(NCCCCF)c1cnon1 308290013 573169188 /nfs/dbraw/zinc/16/91/88/573169188.db2.gz FYXQVDKCYSFCCD-UHFFFAOYSA-N 0 0 187.174 0.549 10 0 ACAERN CN1C[C@@H](NCC(F)F)CCC1=O 82756787 573169210 /nfs/dbraw/zinc/16/92/10/573169210.db2.gz ZLIQXTYCECPKNM-LURJTMIESA-N 0 0 192.209 0.462 10 0 ACAERN CCOS1=NC(=N)NC(Cl)=N1 238303376 573169213 /nfs/dbraw/zinc/16/92/13/573169213.db2.gz YVWPIYYVAJNJOM-UHFFFAOYSA-N 0 0 194.647 0.578 10 0 ACAERN Cn1c(=S)[nH]c2nccnc21 115243854 573169232 /nfs/dbraw/zinc/16/92/32/573169232.db2.gz OJFFZJILXIKOMK-UHFFFAOYSA-N 0 0 166.209 0.652 10 0 ACAERN Nc1nnc2n1CC[C@@H](F)C2 258563923 573169243 /nfs/dbraw/zinc/16/92/43/573169243.db2.gz QVGLBRHMRWNLFW-SCSAIBSYSA-N 0 0 156.164 0.145 10 0 ACAERN CC[C@H](C)[C@@H](O)CCO 115189210 573169259 /nfs/dbraw/zinc/16/92/59/573169259.db2.gz PESGUTZAXXQWJP-BQBZGAKWSA-N 0 0 132.203 0.776 10 0 ACAERN CCO[C@@H]1C[C@H]1C(=O)N1CCC(=O)C1 689928227 573169262 /nfs/dbraw/zinc/16/92/62/573169262.db2.gz YFLYVZRVYINNND-RKDXNWHRSA-N 0 0 197.234 0.213 10 0 ACAERN COc1ncccc1[C@H](N)C(C)=O 104675072 573169264 /nfs/dbraw/zinc/16/92/64/573169264.db2.gz NGLFUTZBXQEXMM-MRVPVSSYSA-N 0 0 180.207 0.679 10 0 ACAERN C[C@H](O)c1ccn(CCO)c1 85834190 573169302 /nfs/dbraw/zinc/16/93/02/573169302.db2.gz MYGTVNUSPCLBDZ-ZETCQYMHSA-N 0 0 155.197 0.534 10 0 ACAERN CC[C@H](C)[NH2+]CC1(C(=O)[O-])COC1 258561849 573169316 /nfs/dbraw/zinc/16/93/16/573169316.db2.gz BVWPPTDEDGQBKL-ZETCQYMHSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H](O)Cn1ccc([C@@H](C)O)c1 85834271 573169327 /nfs/dbraw/zinc/16/93/27/573169327.db2.gz AXRNVWCKNQVCPH-HTQZYQBOSA-N 0 0 169.224 0.922 10 0 ACAERN CNC(=O)Cn1cccc1[C@H](C)O 85833321 573169358 /nfs/dbraw/zinc/16/93/58/573169358.db2.gz RDTKVQDBYJSQNF-ZETCQYMHSA-N 0 0 182.223 0.287 10 0 ACAERN CN1C(=O)CC[C@@H]2CCNC(=O)C[C@@H]21 238303474 573169566 /nfs/dbraw/zinc/16/95/66/573169566.db2.gz RPLDXQNNYQSTCT-SFYZADRCSA-N 0 0 196.250 0.133 10 0 ACAERN CC[C@@](C)(O)CN(C)C(N)=O 238298420 573169619 /nfs/dbraw/zinc/16/96/19/573169619.db2.gz PHJRUHZUNBLJCB-SSDOTTSWSA-N 0 0 160.217 0.158 10 0 ACAERN Nc1cccc2c1CC[C@]2([NH3+])C(=O)[O-] 104676234 573169627 /nfs/dbraw/zinc/16/96/27/573169627.db2.gz HGVXJTJMACYBEK-SNVBAGLBSA-N 0 0 192.218 0.454 10 0 ACAERN C[C@@H](CO)CN1NC(C)(C)CC1=O 257957745 573169630 /nfs/dbraw/zinc/16/96/30/573169630.db2.gz XDDZBSKFLUENTD-SSDOTTSWSA-N 0 0 186.255 0.130 10 0 ACAERN C[N@@H+](/C=C/C(=O)[O-])CC(C)(C)O 125794411 573169668 /nfs/dbraw/zinc/16/96/68/573169668.db2.gz IOYDDHFKAPOFTE-SNAWJCMRSA-N 0 0 173.212 0.287 10 0 ACAERN O=C([O-])C[C@H](F)[C@H]1CC[NH2+]C1 258563735 573169679 /nfs/dbraw/zinc/16/96/79/573169679.db2.gz QSJSGCSIKGZNHU-WDSKDSINSA-N 0 0 161.176 0.409 10 0 ACAERN CC[C@H](C)NC(=O)N(C)[C@H](C)CO 308291991 573169713 /nfs/dbraw/zinc/16/97/13/573169713.db2.gz HQTIEPWRQWRBQJ-JGVFFNPUSA-N 0 0 188.271 0.807 10 0 ACAERN CC(=O)CN(C)C(=O)[C@@H]1CCCO1 308291815 573169730 /nfs/dbraw/zinc/16/97/30/573169730.db2.gz FMIGFQXTJRBFKY-QMMMGPOBSA-N 0 0 185.223 0.213 10 0 ACAERN C[C@@H](O)c1cccn1CCO 85833455 573169734 /nfs/dbraw/zinc/16/97/34/573169734.db2.gz WKKBTDMNBGUAJT-SSDOTTSWSA-N 0 0 155.197 0.534 10 0 ACAERN C[C@@H](O)CNn1cccc1 85830722 573170190 /nfs/dbraw/zinc/17/01/90/573170190.db2.gz YLMBSNHQUWSZMF-SSDOTTSWSA-N 0 0 140.186 0.412 10 0 ACAERN Nc1cccc([C@H]2COCCN2)c1N 104678154 573169748 /nfs/dbraw/zinc/16/97/48/573169748.db2.gz WWPAFENNYPJGCW-SECBINFHSA-N 0 0 193.250 0.512 10 0 ACAERN CCOC(=O)C1=C(C)NC(=O)[C@@H](C)C1 238302894 573169756 /nfs/dbraw/zinc/16/97/56/573169756.db2.gz IWOHQLATJZDWKE-LURJTMIESA-N 0 0 197.234 0.980 10 0 ACAERN CN1[C@@H](C2CC2)c2c[nH]nc2[C@@H]1CO 238298716 573169766 /nfs/dbraw/zinc/16/97/66/573169766.db2.gz NYWKYBFVSNCFGX-WPRPVWTQSA-N 0 0 193.250 0.840 10 0 ACAERN CN1CCN(C2CCCC2)C(=O)C1=O 259351141 573169767 /nfs/dbraw/zinc/16/97/67/573169767.db2.gz TVTKJXAODBJKRQ-UHFFFAOYSA-N 0 0 196.250 0.230 10 0 ACAERN CC(C)(O)CNn1cccc1 85830727 573169768 /nfs/dbraw/zinc/16/97/68/573169768.db2.gz LMTFHOIQUBVVSE-UHFFFAOYSA-N 0 0 154.213 0.803 10 0 ACAERN OCCNn1cccc1 85830651 573169783 /nfs/dbraw/zinc/16/97/83/573169783.db2.gz QTNHQKXQKRXMCG-UHFFFAOYSA-N 0 0 126.159 0.024 10 0 ACAERN CCOC(=O)c1c(C)c1=O 238298564 573169793 /nfs/dbraw/zinc/16/97/93/573169793.db2.gz GWBISJSRRFIZEE-UHFFFAOYSA-N 0 0 140.138 0.408 10 0 ACAERN CC(=O)c1ccn(CC(N)=O)c1 85832766 573169869 /nfs/dbraw/zinc/16/98/69/573169869.db2.gz OFAZESIYDUQSSK-UHFFFAOYSA-N 0 0 166.180 0.176 10 0 ACAERN CCO[C@H]1NC(=O)[C@@H]2CCC[C@H]12 238298857 573169876 /nfs/dbraw/zinc/16/98/76/573169876.db2.gz GHRHHKBZQVWFKH-BKPPORCPSA-N 0 0 169.224 0.895 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)OCCOC 308292047 573169898 /nfs/dbraw/zinc/16/98/98/573169898.db2.gz HSQZNAIINUAIMC-HTQZYQBOSA-N 0 0 190.239 0.583 10 0 ACAERN Cn1ncnc1CNn1cccc1 85830815 573169921 /nfs/dbraw/zinc/16/99/21/573169921.db2.gz WBQAQASLWBKZGH-UHFFFAOYSA-N 0 0 177.211 0.360 10 0 ACAERN C/C=C/COC(=O)[C@@H]1CCC(=O)O1 308291047 573169922 /nfs/dbraw/zinc/16/99/22/573169922.db2.gz HDTPPVCGRPANNA-AIYRYJHASA-N 0 0 184.191 0.811 10 0 ACAERN CC[C@H]([NH2+]C1CCC1)C(=O)[O-] 82758702 573169992 /nfs/dbraw/zinc/16/99/92/573169992.db2.gz YBORHUCCVPLEAV-ZETCQYMHSA-N 0 0 157.213 0.992 10 0 ACAERN CO[C@H](C)[C@H](O)C(=O)NCC(C)C 308291098 573169998 /nfs/dbraw/zinc/16/99/98/573169998.db2.gz INKJWBWPGKOGLE-SFYZADRCSA-N 0 0 189.255 0.154 10 0 ACAERN Cc1ccc(C)n1N[C@@H]1COC[C@H]1O 85830994 573170201 /nfs/dbraw/zinc/17/02/01/573170201.db2.gz ZPSMFAZUDFKPLW-NXEZZACHSA-N 0 0 196.250 0.408 10 0 ACAERN CCOC(=O)c1cc(=O)[nH]c(C)c1N 238303449 573170061 /nfs/dbraw/zinc/17/00/61/573170061.db2.gz JTYOJOWVVUKPKJ-UHFFFAOYSA-N 0 0 196.206 0.442 10 0 ACAERN CCn1cc(OCC(C)=O)cn1 258564548 573170074 /nfs/dbraw/zinc/17/00/74/573170074.db2.gz PALSPKVPMBHOHG-UHFFFAOYSA-N 0 0 168.196 0.871 10 0 ACAERN CN(C)[C@]1(C)C[C@@H](CCO)OC1=O 238303184 573170079 /nfs/dbraw/zinc/17/00/79/573170079.db2.gz ZUMAMIRZVSYSHU-VXNVDRBHSA-N 0 0 187.239 0.005 10 0 ACAERN CCO[C@@H]1C[C@H]1C(=O)c1ncnn1C 689928709 573170095 /nfs/dbraw/zinc/17/00/95/573170095.db2.gz YTVNYJHNPNSKIE-RNFRBKRXSA-N 0 0 195.222 0.423 10 0 ACAERN C[N@@H+]1CCNC(=O)[C@H]1C1CCCCC1 238298821 573170110 /nfs/dbraw/zinc/17/01/10/573170110.db2.gz BLBCMFLLPJCFLW-SNVBAGLBSA-N 0 0 196.294 0.997 10 0 ACAERN C/C=C/Cn1ccnn1 82200755 573170121 /nfs/dbraw/zinc/17/01/21/573170121.db2.gz ZEACAHRBXLNEOV-NSCUHMNNSA-N 0 0 123.159 0.854 10 0 ACAERN O[C@H]1CCC[C@@H]1Nn1cccc1 85830918 573170125 /nfs/dbraw/zinc/17/01/25/573170125.db2.gz VRDVQCXTWCEPHG-IUCAKERBSA-N 0 0 166.224 0.945 10 0 ACAERN CC[C@H]([NH2+][C@H]1C[C@@H]1C)C(=O)[O-] 82758708 573170128 /nfs/dbraw/zinc/17/01/28/573170128.db2.gz SIEWEAVVPSMVAI-ACZMJKKPSA-N 0 0 157.213 0.848 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](c2cnccn2)[NH2+]1 104676335 573170129 /nfs/dbraw/zinc/17/01/29/573170129.db2.gz CQNMCWWSPAFYPP-BQBZGAKWSA-N 0 0 193.206 0.354 10 0 ACAERN CC[C@H](O)CNn1cccc1 85830459 573170134 /nfs/dbraw/zinc/17/01/34/573170134.db2.gz NGRXJIPWTQZKAA-QMMMGPOBSA-N 0 0 154.213 0.803 10 0 ACAERN C[C@@H](O)c1ccn(Cc2ncon2)c1 85834036 573170018 /nfs/dbraw/zinc/17/00/18/573170018.db2.gz BJZAHLSLVODJSK-SSDOTTSWSA-N 0 0 193.206 0.973 10 0 ACAERN COC(=O)C(C)(C)NC[C@H](C)CO 308290806 573170176 /nfs/dbraw/zinc/17/01/76/573170176.db2.gz DSBKDRFWZCLWBX-ZETCQYMHSA-N 0 0 189.255 0.156 10 0 ACAERN C[C@H](O)c1cccn1CCO 85833453 573170184 /nfs/dbraw/zinc/17/01/84/573170184.db2.gz WKKBTDMNBGUAJT-ZETCQYMHSA-N 0 0 155.197 0.534 10 0 ACAERN CNC(=O)Cn1cccc1C(C)=O 85832524 573170256 /nfs/dbraw/zinc/17/02/56/573170256.db2.gz KGKQYTZUVYGOED-UHFFFAOYSA-N 0 0 180.207 0.437 10 0 ACAERN OCCCNn1cccc1 85830389 573170301 /nfs/dbraw/zinc/17/03/01/573170301.db2.gz ANSZCKZEHLYSKR-UHFFFAOYSA-N 0 0 140.186 0.414 10 0 ACAERN C[C@@H](O)c1ccn(CCO)c1 85834192 573170320 /nfs/dbraw/zinc/17/03/20/573170320.db2.gz MYGTVNUSPCLBDZ-SSDOTTSWSA-N 0 0 155.197 0.534 10 0 ACAERN CN(C)[C@]1(C)C[C@H](CCO)OC1=O 238303222 573170524 /nfs/dbraw/zinc/17/05/24/573170524.db2.gz ZUMAMIRZVSYSHU-IONNQARKSA-N 0 0 187.239 0.005 10 0 ACAERN CCc1ccc2nc(N)nn2c1 258563845 573170362 /nfs/dbraw/zinc/17/03/62/573170362.db2.gz QTOSHXMWDZOQDO-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cncnc1 104676056 573170378 /nfs/dbraw/zinc/17/03/78/573170378.db2.gz NOIRGEZRILSHNF-MRVPVSSYSA-N 0 0 181.195 0.125 10 0 ACAERN Cc1cc(N)ncc1[C@H]1COCCN1 104678774 573170402 /nfs/dbraw/zinc/17/04/02/573170402.db2.gz CESRKILLUBGOLY-SECBINFHSA-N 0 0 193.250 0.633 10 0 ACAERN O=C1C[C@H](CO)CC2(CC2)N1 258567410 573170406 /nfs/dbraw/zinc/17/04/06/573170406.db2.gz RGHDSCWXPOWPEY-LURJTMIESA-N 0 0 155.197 0.038 10 0 ACAERN C/C=C/COC(=O)[C@H]1CCC(=O)O1 308291049 573170450 /nfs/dbraw/zinc/17/04/50/573170450.db2.gz HDTPPVCGRPANNA-TYWZFMJISA-N 0 0 184.191 0.811 10 0 ACAERN CN1C(=O)C[C@@H]2CCC(=O)C[C@@H]21 238303435 573170467 /nfs/dbraw/zinc/17/04/67/573170467.db2.gz XBAHTTMAGJCRFD-XPUUQOCRSA-N 0 0 167.208 0.586 10 0 ACAERN O=C(N[C@@H]1CC12CC2)C(F)F 715554744 573170483 /nfs/dbraw/zinc/17/04/83/573170483.db2.gz LNTQHWWLWCVQCZ-SCSAIBSYSA-N 0 0 161.151 0.920 10 0 ACAERN CNC(=O)[C@H](C)Nn1cccc1 85830516 573170503 /nfs/dbraw/zinc/17/05/03/573170503.db2.gz HBCJEDXOWQDIGR-ZETCQYMHSA-N 0 0 167.212 0.166 10 0 ACAERN CC[C@](C)(CON)C(=O)OC 258563874 573170729 /nfs/dbraw/zinc/17/07/29/573170729.db2.gz QUAOKVBLSSAICV-SSDOTTSWSA-N 0 0 161.201 0.466 10 0 ACAERN CC(=O)c1ccn(CCO)c1 85832913 573170536 /nfs/dbraw/zinc/17/05/36/573170536.db2.gz GNGLJQZPNRUPBV-UHFFFAOYSA-N 0 0 153.181 0.683 10 0 ACAERN CCONCCC(=O)NC(C)(C)C 308291256 573170537 /nfs/dbraw/zinc/17/05/37/573170537.db2.gz DYSZIBFGHLWKHI-UHFFFAOYSA-N 0 0 188.271 0.832 10 0 ACAERN CCc1ccncc1[C@](C)([NH3+])C(=O)[O-] 104676537 573170539 /nfs/dbraw/zinc/17/05/39/573170539.db2.gz QTNZMHMJPREPBG-JTQLQIEISA-N 0 0 194.234 0.903 10 0 ACAERN O=C(NCCO)OCc1ccccn1 258564687 573170543 /nfs/dbraw/zinc/17/05/43/573170543.db2.gz KMTXEYNVASOOHO-UHFFFAOYSA-N 0 0 196.206 0.300 10 0 ACAERN Nc1cc2c(cc1C(=O)[O-])[C@@H]([NH3+])CO2 104676463 573170602 /nfs/dbraw/zinc/17/06/02/573170602.db2.gz UQNMDHPIKWJDLE-ZETCQYMHSA-N 0 0 194.190 0.359 10 0 ACAERN COc1ncccc1[C@@H]1COCCN1 104677539 573170620 /nfs/dbraw/zinc/17/06/20/573170620.db2.gz XVQATEPSCYSANC-VIFPVBQESA-N 0 0 194.234 0.751 10 0 ACAERN CNC(=O)Cn1cccc1[C@@H](C)O 85833323 573170645 /nfs/dbraw/zinc/17/06/45/573170645.db2.gz RDTKVQDBYJSQNF-SSDOTTSWSA-N 0 0 182.223 0.287 10 0 ACAERN CCO[C@H]1COCC[C@H]1CO 642855881 573170712 /nfs/dbraw/zinc/17/07/12/573170712.db2.gz IGEFHGGSGRXHMN-YUMQZZPRSA-N 0 0 160.213 0.420 10 0 ACAERN Cc1ccc(C)n1NCC(N)=O 85831085 573170724 /nfs/dbraw/zinc/17/07/24/573170724.db2.gz QSBPADIEXPTSGP-UHFFFAOYSA-N 0 0 167.212 0.134 10 0 ACAERN C[C@H](CO)CN1NC(C)(C)CC1=O 257957750 573172234 /nfs/dbraw/zinc/17/22/34/573172234.db2.gz XDDZBSKFLUENTD-ZETCQYMHSA-N 0 0 186.255 0.130 10 0 ACAERN Nc1ccc2c(c1)[C@]([NH3+])(C(=O)[O-])CC2 104676227 573171649 /nfs/dbraw/zinc/17/16/49/573171649.db2.gz ZESGTLUSFXRLIR-JTQLQIEISA-N 0 0 192.218 0.454 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H](c2cnccn2)[NH2+]1 104676327 573170940 /nfs/dbraw/zinc/17/09/40/573170940.db2.gz CQNMCWWSPAFYPP-NKWVEPMBSA-N 0 0 193.206 0.354 10 0 ACAERN CCON(C)C(=O)Cc1ccon1 308291215 573170950 /nfs/dbraw/zinc/17/09/50/573170950.db2.gz DWJAKRKMDQYILF-UHFFFAOYSA-N 0 0 184.195 0.627 10 0 ACAERN COc1ccc([C@@H](N)C(C)=O)c(C)n1 104678252 573170957 /nfs/dbraw/zinc/17/09/57/573170957.db2.gz MJECGSYEXYVTPG-JTQLQIEISA-N 0 0 194.234 0.987 10 0 ACAERN Nc1cnc2c(c1)nc1n2CC[C@@H]1O 115217484 573171000 /nfs/dbraw/zinc/17/10/00/573171000.db2.gz SJINOCGWGQSSQT-ZETCQYMHSA-N 0 0 190.206 0.451 10 0 ACAERN CC[C@H]1C(=O)NCC[C@H]1COC 238298479 573171017 /nfs/dbraw/zinc/17/10/17/573171017.db2.gz DHFISLRCKRLKDX-JGVFFNPUSA-N 0 0 171.240 0.795 10 0 ACAERN COC(=O)c1ncc2c(N)coc2n1 259352768 573171031 /nfs/dbraw/zinc/17/10/31/573171031.db2.gz MRDFCBWQRLSXIW-UHFFFAOYSA-N 0 0 193.162 0.592 10 0 ACAERN COC(=O)[C@H]1CC(=O)N(C2CC2)[C@H]1C 259351218 573171037 /nfs/dbraw/zinc/17/10/37/573171037.db2.gz JRMMVAVVAPQMJF-XPUUQOCRSA-N 0 0 197.234 0.559 10 0 ACAERN Nc1nc(=S)[nH]cc1C1(N)CC1 104677690 573171038 /nfs/dbraw/zinc/17/10/38/573171038.db2.gz ZNLZLDHJDFJZAH-UHFFFAOYSA-N 0 0 182.252 0.295 10 0 ACAERN COCC(C)(C)COC(=O)[C@@H](C)O 308290899 573171109 /nfs/dbraw/zinc/17/11/09/573171109.db2.gz HTWLGRWAAKHOOQ-SSDOTTSWSA-N 0 0 190.239 0.583 10 0 ACAERN CO[C@@H](C)CCN1CCCNC1=O 308290902 573171149 /nfs/dbraw/zinc/17/11/49/573171149.db2.gz HUCPLAMPDQGCMK-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN CCON1CCN(C)CC1 104676926 573171196 /nfs/dbraw/zinc/17/11/96/573171196.db2.gz ZELAUPRECLNAEE-UHFFFAOYSA-N 0 0 144.218 0.185 10 0 ACAERN CN(C)[P@@]1(=O)OCC[C@H]1O 238303745 573171215 /nfs/dbraw/zinc/17/12/15/573171215.db2.gz ROPGHRKEBMUUIT-RRAGMBSWSA-N 0 0 165.129 0.480 10 0 ACAERN Nc1cnc2c(c1)nc1n2CC[C@H]1O 115217482 573171229 /nfs/dbraw/zinc/17/12/29/573171229.db2.gz SJINOCGWGQSSQT-SSDOTTSWSA-N 0 0 190.206 0.451 10 0 ACAERN C/C=C/CCNC(=O)NC[C@@H](C)O 308291349 573171251 /nfs/dbraw/zinc/17/12/51/573171251.db2.gz HEDLVFLMVGAMNK-MPJRPATESA-N 0 0 186.255 0.633 10 0 ACAERN CC(C)N1CC[C@@H](CO)OC1=O 259351040 573171275 /nfs/dbraw/zinc/17/12/75/573171275.db2.gz OMTUOBUBBPRHTF-ZETCQYMHSA-N 0 0 173.212 0.598 10 0 ACAERN CC[C@@H]1[C@H](O)OC=C2C(=O)OCC[C@@H]21 238298814 573171285 /nfs/dbraw/zinc/17/12/85/573171285.db2.gz UTSGUWVIYMXZBB-LKEWCRSYSA-N 0 0 198.218 0.808 10 0 ACAERN Nc1occc1C(=O)N1CCOCC1 257958090 573171305 /nfs/dbraw/zinc/17/13/05/573171305.db2.gz TXZPMHFKMLRPKJ-UHFFFAOYSA-N 0 0 196.206 0.334 10 0 ACAERN C/C=C/CCNC(=O)NC[C@H](C)O 308291350 573171306 /nfs/dbraw/zinc/17/13/06/573171306.db2.gz HEDLVFLMVGAMNK-RTMURIBGSA-N 0 0 186.255 0.633 10 0 ACAERN CCn1cnc(C=O)c1C=O 238303282 573171315 /nfs/dbraw/zinc/17/13/15/573171315.db2.gz PEWORFOAWSDOEL-UHFFFAOYSA-N 0 0 152.153 0.528 10 0 ACAERN CO[C@@H](C)[C@@H](O)C(=O)NCC(C)C 308291097 573171334 /nfs/dbraw/zinc/17/13/34/573171334.db2.gz INKJWBWPGKOGLE-JGVFFNPUSA-N 0 0 189.255 0.154 10 0 ACAERN COc1ccc([C@H](N)C(C)=O)c(C)n1 104678249 573171345 /nfs/dbraw/zinc/17/13/45/573171345.db2.gz MJECGSYEXYVTPG-SNVBAGLBSA-N 0 0 194.234 0.987 10 0 ACAERN CCOCCn1cnc(C(N)=O)c1 308292111 573171367 /nfs/dbraw/zinc/17/13/67/573171367.db2.gz FRCPTNALDXNUCW-UHFFFAOYSA-N 0 0 183.211 0.019 10 0 ACAERN COc1cc(C)c([C@H](N)C(C)=O)cn1 104675718 573172371 /nfs/dbraw/zinc/17/23/71/573172371.db2.gz VSMFTLOFGDPGRT-SNVBAGLBSA-N 0 0 194.234 0.987 10 0 ACAERN C/C=C\C(=O)N[C@@H]1CCC[C@@H](O)C1 226662697 573171469 /nfs/dbraw/zinc/17/14/69/573171469.db2.gz MEAZHISKDDOFIS-HWTYGCMBSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@H]1CNC(=O)S1 104676844 573171497 /nfs/dbraw/zinc/17/14/97/573171497.db2.gz DCIQLFGNYQYEAV-VKHMYHEASA-N 0 0 117.173 0.831 10 0 ACAERN CNC(=O)SCC(=O)OC 238303462 573171503 /nfs/dbraw/zinc/17/15/03/573171503.db2.gz GYONLCJQCAWAIR-UHFFFAOYSA-N 0 0 163.198 0.232 10 0 ACAERN O=c1snc2sccn12 104678509 573171511 /nfs/dbraw/zinc/17/15/11/573171511.db2.gz CUEFCOSKQZBQHK-UHFFFAOYSA-N 0 0 158.207 0.818 10 0 ACAERN CC(C)[C@@H](Cn1cccn1)NN(C)C 308508591 573171513 /nfs/dbraw/zinc/17/15/13/573171513.db2.gz AZBVISQWSGEDEZ-SNVBAGLBSA-N 0 0 196.298 0.974 10 0 ACAERN CC[C@@H](CCO)NC(=O)N(C)C 125805594 573171514 /nfs/dbraw/zinc/17/15/14/573171514.db2.gz SHVADVZJLMVIRO-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN CCONCC(=O)N(C)CC(C)C 308291606 573171530 /nfs/dbraw/zinc/17/15/30/573171530.db2.gz FHBOCOCNCZKUPI-UHFFFAOYSA-N 0 0 188.271 0.642 10 0 ACAERN CCOC(=O)C1=C(C)NC(=O)[C@H](C)C1 238302954 573171532 /nfs/dbraw/zinc/17/15/32/573171532.db2.gz IWOHQLATJZDWKE-ZCFIWIBFSA-N 0 0 197.234 0.980 10 0 ACAERN C/C=C/C(=O)N(C)[C@H](C)C(=O)OC 308290765 573171534 /nfs/dbraw/zinc/17/15/34/573171534.db2.gz DRGKPSIMQWYDHE-WEWAHIQMSA-N 0 0 185.223 0.582 10 0 ACAERN O=C1CCC(Br)=NN1 115217170 573171570 /nfs/dbraw/zinc/17/15/70/573171570.db2.gz MRLOIRWZHRICRK-UHFFFAOYSA-N 0 0 177.001 0.605 10 0 ACAERN CCn1cnc(NC(C)(C)C)nc1=O 238303488 573171612 /nfs/dbraw/zinc/17/16/12/573171612.db2.gz WMKFPCBOADMRIE-UHFFFAOYSA-N 0 0 196.254 0.869 10 0 ACAERN CO[C@H](C)[C@@H](O)C(=O)NCC(C)C 308291096 573171626 /nfs/dbraw/zinc/17/16/26/573171626.db2.gz INKJWBWPGKOGLE-HTQZYQBOSA-N 0 0 189.255 0.154 10 0 ACAERN O=c1[nH]c2c(CNO)cccc2o1 257958283 573171638 /nfs/dbraw/zinc/17/16/38/573171638.db2.gz GNCSFNBBZBPSNZ-UHFFFAOYSA-N 0 0 180.163 0.600 10 0 ACAERN CC[C@@H]([NH2+]C1CCC1)C(=O)[O-] 82758703 573171665 /nfs/dbraw/zinc/17/16/65/573171665.db2.gz YBORHUCCVPLEAV-SSDOTTSWSA-N 0 0 157.213 0.992 10 0 ACAERN C/C=C\CCNC(=O)NC[C@@H](C)O 308291352 573171669 /nfs/dbraw/zinc/17/16/69/573171669.db2.gz HEDLVFLMVGAMNK-TUUFMJSCSA-N 0 0 186.255 0.633 10 0 ACAERN C/C=C\CCNC(=O)NC[C@H](C)O 308291354 573171697 /nfs/dbraw/zinc/17/16/97/573171697.db2.gz HEDLVFLMVGAMNK-VEMNSZJBSA-N 0 0 186.255 0.633 10 0 ACAERN C[C@]1(C2CC2)NC(=O)N(C2CC2)C1=O 82757461 573171725 /nfs/dbraw/zinc/17/17/25/573171725.db2.gz YLDNHYGIPVUYHX-SNVBAGLBSA-N 0 0 194.234 0.869 10 0 ACAERN CC(=O)[C@H](N)c1cncnc1 104676966 573171728 /nfs/dbraw/zinc/17/17/28/573171728.db2.gz PREGUYBMAAYLPR-ZETCQYMHSA-N 0 0 151.169 0.065 10 0 ACAERN C/C=C(\C)C(=O)N1CC(CCO)C1 308290472 573171741 /nfs/dbraw/zinc/17/17/41/573171741.db2.gz GTGORLDDAZOUKN-FPYGCLRLSA-N 0 0 183.251 0.793 10 0 ACAERN CNC(=O)P(=O)(OC)OC 238303345 573171786 /nfs/dbraw/zinc/17/17/86/573171786.db2.gz SMIPGVIIZBIKBJ-UHFFFAOYSA-N 0 0 167.101 0.812 10 0 ACAERN Nc1ccc2c(c1C(=O)[O-])OC[C@H]2[NH3+] 104678844 573171823 /nfs/dbraw/zinc/17/18/23/573171823.db2.gz BDYGNZSWXIPLNO-ZCFIWIBFSA-N 0 0 194.190 0.359 10 0 ACAERN CN1C(=O)CC[C@H]1c1cccnc1N 238303157 573171826 /nfs/dbraw/zinc/17/18/26/573171826.db2.gz HVOKJEQFLDJNJU-QMMMGPOBSA-N 0 0 191.234 0.957 10 0 ACAERN OC[C@H](F)[C@@H]1CCCOC1 258565390 573171829 /nfs/dbraw/zinc/17/18/29/573171829.db2.gz QZQLGSOKDUVKNT-RQJHMYQMSA-N 0 0 148.177 0.743 10 0 ACAERN CC[C@H](C(N)=O)C1(O)CCCC1 238302961 573171835 /nfs/dbraw/zinc/17/18/35/573171835.db2.gz AASGORCJFDYOJR-SSDOTTSWSA-N 0 0 171.240 0.803 10 0 ACAERN Nc1cccc([C@@H]2COCCN2)c1N 104678152 573171866 /nfs/dbraw/zinc/17/18/66/573171866.db2.gz WWPAFENNYPJGCW-VIFPVBQESA-N 0 0 193.250 0.512 10 0 ACAERN C[NH2+]Cc1cc(C(=O)[O-])nn1C(C)C 257957956 573171893 /nfs/dbraw/zinc/17/18/93/573171893.db2.gz TVUWTGSPPDBTCC-UHFFFAOYSA-N 0 0 197.238 0.882 10 0 ACAERN COc1cncc([C@@H]2COCCN2)c1 104678941 573171894 /nfs/dbraw/zinc/17/18/94/573171894.db2.gz QXMKPJLODMFRCF-JTQLQIEISA-N 0 0 194.234 0.751 10 0 ACAERN CC1CC(N2C[C@H](CO)CC2=O)C1 123758290 573171908 /nfs/dbraw/zinc/17/19/08/573171908.db2.gz URLZEVNOWGMHCT-QJAFJHJLSA-N 0 0 183.251 0.626 10 0 ACAERN CCONCc1ncnn1CCF 308290659 573171939 /nfs/dbraw/zinc/17/19/39/573171939.db2.gz DPGNTEAEGWMIEU-UHFFFAOYSA-N 0 0 188.206 0.289 10 0 ACAERN CCOC(=O)C1=C(C)OCC[C@H]1O 238303754 573171956 /nfs/dbraw/zinc/17/19/56/573171956.db2.gz MSOWFURCXYERDZ-SSDOTTSWSA-N 0 0 186.207 0.605 10 0 ACAERN Nc1cccc2c1[C@@]([NH3+])(C(=O)[O-])CC2 104676245 573171992 /nfs/dbraw/zinc/17/19/92/573171992.db2.gz GUBAMBXZVLNLEZ-SNVBAGLBSA-N 0 0 192.218 0.454 10 0 ACAERN CC[C@H](C)[C@](C)(O)c1nnnn1C 642858745 573172005 /nfs/dbraw/zinc/17/20/05/573172005.db2.gz NSMGZCPWTXCOOI-XPUUQOCRSA-N 0 0 184.243 0.464 10 0 ACAERN CC(C)[C@@H](C)S(=O)(=O)CCON 394427852 573172033 /nfs/dbraw/zinc/17/20/33/573172033.db2.gz UTFCRVJMKGRMAX-SSDOTTSWSA-N 0 0 195.284 0.336 10 0 ACAERN CSCC(=O)N(C)c1ccncn1 308290818 573172066 /nfs/dbraw/zinc/17/20/66/573172066.db2.gz DSQMTQGBTOUDIP-UHFFFAOYSA-N 0 0 197.263 0.802 10 0 ACAERN OCCOc1cnoc1 258483225 573172089 /nfs/dbraw/zinc/17/20/89/573172089.db2.gz LIVHQURXJSIBIY-UHFFFAOYSA-N 0 0 129.115 0.046 10 0 ACAERN CCOC(C)(C)[C@H](O)C(C)=O 238303562 573172115 /nfs/dbraw/zinc/17/21/15/573172115.db2.gz SSDSYGJXFMSKCU-SSDOTTSWSA-N 0 0 160.213 0.751 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCc2ccc(O)cc21 104678684 573172125 /nfs/dbraw/zinc/17/21/25/573172125.db2.gz PRFCBJYYZZUWBT-JTQLQIEISA-N 0 0 193.202 0.577 10 0 ACAERN COC(=O)c1cc2cncnc2n1C 259355476 573172130 /nfs/dbraw/zinc/17/21/30/573172130.db2.gz MWSYZTBGPJSJKC-UHFFFAOYSA-N 0 0 191.190 0.755 10 0 ACAERN Nc1cccc2c1CC[C@@]2([NH3+])C(=O)[O-] 104676239 573172137 /nfs/dbraw/zinc/17/21/37/573172137.db2.gz HGVXJTJMACYBEK-JTQLQIEISA-N 0 0 192.218 0.454 10 0 ACAERN CC[C@@H]1C[C@H]1O 115256616 573172143 /nfs/dbraw/zinc/17/21/43/573172143.db2.gz ZPPTYIDCMYFUOJ-RFZPGFLSSA-N 0 0 86.134 0.777 10 0 ACAERN OCc1ccc([C@H]2COCCN2)cn1 104677536 573172155 /nfs/dbraw/zinc/17/21/55/573172155.db2.gz XTINFQZIVZKYHV-SNVBAGLBSA-N 0 0 194.234 0.235 10 0 ACAERN Nc1cncc(NC[C@@H](O)C2CC2)n1 85838291 573173570 /nfs/dbraw/zinc/17/35/70/573173570.db2.gz RAOUBQJBTYIMNM-SSDOTTSWSA-N 0 0 194.238 0.242 10 0 ACAERN CC[C@H]([NH2+][C@@H]1C[C@@H]1C)C(=O)[O-] 82758706 573172197 /nfs/dbraw/zinc/17/21/97/573172197.db2.gz SIEWEAVVPSMVAI-LYFYHCNISA-N 0 0 157.213 0.848 10 0 ACAERN O=C1CSC(N2CC[C@H](F)C2)=N1 689928895 573172229 /nfs/dbraw/zinc/17/22/29/573172229.db2.gz IYCBDIAHTZXDGV-YFKPBYRVSA-N 0 0 188.227 0.660 10 0 ACAERN COC(=O)C(C)(C)NC[C@@H](C)CO 308290805 573172337 /nfs/dbraw/zinc/17/23/37/573172337.db2.gz DSBKDRFWZCLWBX-SSDOTTSWSA-N 0 0 189.255 0.156 10 0 ACAERN C/C=C/C(=O)N(CC(N)=O)C1CC1 308290458 573172360 /nfs/dbraw/zinc/17/23/60/573172360.db2.gz GSOSENMZPCPKED-NSCUHMNNSA-N 0 0 182.223 0.039 10 0 ACAERN CCN1CC[C@H]([NH2+][C@@H]2CC23CC3)C1=O 715255457 573172368 /nfs/dbraw/zinc/17/23/68/573172368.db2.gz KNUMCDOIFAUIKR-DTWKUNHWSA-N 0 0 194.278 0.749 10 0 ACAERN C[C@H](N)c1nnc(N[C@H]2CCOC2)o1 235516930 573172373 /nfs/dbraw/zinc/17/23/73/573172373.db2.gz GJLXYQGSZYCICK-WDSKDSINSA-N 0 0 198.226 0.290 10 0 ACAERN CS[C@@H]1CC[NH2+]C[C@H]1C(=O)[O-] 257957756 573172376 /nfs/dbraw/zinc/17/23/76/573172376.db2.gz XDFWIYUYEGJFSN-PHDIDXHHSA-N 0 0 175.253 0.412 10 0 ACAERN CCC(=O)O[C@@H](C)c1nncn1C 308291662 573172413 /nfs/dbraw/zinc/17/24/13/573172413.db2.gz HMCZYUNCBLZCHK-LURJTMIESA-N 0 0 183.211 0.829 10 0 ACAERN Nc1ncc(CO)c(C(F)(F)F)n1 104677291 573172425 /nfs/dbraw/zinc/17/24/25/573172425.db2.gz SJFAXRZNLNWMBR-UHFFFAOYSA-N 0 0 193.128 0.570 10 0 ACAERN CC(=O)CN(C)C(=O)[C@H]1CCCO1 308291806 573172429 /nfs/dbraw/zinc/17/24/29/573172429.db2.gz FMIGFQXTJRBFKY-MRVPVSSYSA-N 0 0 185.223 0.213 10 0 ACAERN Nc1ccc2c(c1)CC[C@@]2([NH3+])C(=O)[O-] 104676232 573172467 /nfs/dbraw/zinc/17/24/67/573172467.db2.gz DCILHBUZCKOYJI-JTQLQIEISA-N 0 0 192.218 0.454 10 0 ACAERN CN1C[C@H](NCC(F)F)CCC1=O 82756786 573172539 /nfs/dbraw/zinc/17/25/39/573172539.db2.gz ZLIQXTYCECPKNM-ZCFIWIBFSA-N 0 0 192.209 0.462 10 0 ACAERN O=C1CSC(N2CC[C@@H](F)C2)=N1 689928892 573172557 /nfs/dbraw/zinc/17/25/57/573172557.db2.gz IYCBDIAHTZXDGV-RXMQYKEDSA-N 0 0 188.227 0.660 10 0 ACAERN CN[C@H](NN)c1ccc(C)o1 259352908 573172608 /nfs/dbraw/zinc/17/26/08/573172608.db2.gz TZWJVAONYQAQPH-SSDOTTSWSA-N 0 0 155.201 0.269 10 0 ACAERN CN1C(=O)Cc2cccc(CON)c21 257958211 573172614 /nfs/dbraw/zinc/17/26/14/573172614.db2.gz BPIPHVPPLHVCSJ-UHFFFAOYSA-N 0 0 192.218 0.596 10 0 ACAERN NC1(c2cccc[n+]2[O-])CC1 104677676 573172649 /nfs/dbraw/zinc/17/26/49/573172649.db2.gz ROVNUFFXROROKT-UHFFFAOYSA-N 0 0 150.181 0.268 10 0 ACAERN CCn1ncc(C(=O)SC)c1N 257957958 573172666 /nfs/dbraw/zinc/17/26/66/573172666.db2.gz TVUXKYTXGCHGAO-UHFFFAOYSA-N 0 0 185.252 0.988 10 0 ACAERN Nc1ccc2c(c1C(=O)[O-])OC[C@@H]2[NH3+] 104676466 573172670 /nfs/dbraw/zinc/17/26/70/573172670.db2.gz BDYGNZSWXIPLNO-LURJTMIESA-N 0 0 194.190 0.359 10 0 ACAERN CCC(=O)O[C@H](C)c1nncn1C 308291663 573172710 /nfs/dbraw/zinc/17/27/10/573172710.db2.gz HMCZYUNCBLZCHK-ZCFIWIBFSA-N 0 0 183.211 0.829 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(C)N1 258565511 573172768 /nfs/dbraw/zinc/17/27/68/573172768.db2.gz RCVZMMPZVSFXBK-LURJTMIESA-N 0 0 142.202 0.378 10 0 ACAERN [NH3+][C@H]1COc2cc(C(=O)[O-])c(O)cc21 104678338 573172797 /nfs/dbraw/zinc/17/27/97/573172797.db2.gz MQKQLMAKNYBICB-LURJTMIESA-N 0 0 195.174 0.483 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)OCCOC 308292052 573172821 /nfs/dbraw/zinc/17/28/21/573172821.db2.gz HSQZNAIINUAIMC-YUMQZZPRSA-N 0 0 190.239 0.583 10 0 ACAERN CN(C=O)[C@@H]1CCCC[C@H]1C(N)=O 238304476 573172822 /nfs/dbraw/zinc/17/28/22/573172822.db2.gz WNANOSCXMSTVMA-HTQZYQBOSA-N 0 0 184.239 0.119 10 0 ACAERN CCCOCCn1cc(C(C)=O)nn1 308508679 573172862 /nfs/dbraw/zinc/17/28/62/573172862.db2.gz QUFZSUKOJNRZMD-UHFFFAOYSA-N 0 0 197.238 0.907 10 0 ACAERN [NH3+][C@H]1COc2c1ccc(C(=O)[O-])c2O 104678332 573172863 /nfs/dbraw/zinc/17/28/63/573172863.db2.gz LHIZTHWPWVGBEO-LURJTMIESA-N 0 0 195.174 0.483 10 0 ACAERN O=C1C=c2c(ccc3ccccc23)=N1 104678464 573172874 /nfs/dbraw/zinc/17/28/74/573172874.db2.gz DXZZQEOGNHZTJQ-UHFFFAOYSA-N 0 0 181.194 0.780 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])c1cn(C)nc1C 129000098 573172897 /nfs/dbraw/zinc/17/28/97/573172897.db2.gz SXSRTSCUWBSHBH-MRVPVSSYSA-N 0 0 197.238 0.464 10 0 ACAERN Cc1nccn(CCCCCO)c1=O 308508676 573172909 /nfs/dbraw/zinc/17/29/09/573172909.db2.gz QUASCKGPMUXGTG-UHFFFAOYSA-N 0 0 196.250 0.714 10 0 ACAERN CC(=O)[C@@H](N)c1cncnc1 104676972 573172990 /nfs/dbraw/zinc/17/29/90/573172990.db2.gz PREGUYBMAAYLPR-SSDOTTSWSA-N 0 0 151.169 0.065 10 0 ACAERN O=CNC1CCC2(CC1)OCCO2 85871242 573173030 /nfs/dbraw/zinc/17/30/30/573173030.db2.gz FIDOHHXHBNHOCQ-UHFFFAOYSA-N 0 0 185.223 0.418 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H](c2cnccn2)[NH2+]1 104676339 573173047 /nfs/dbraw/zinc/17/30/47/573173047.db2.gz CQNMCWWSPAFYPP-RQJHMYQMSA-N 0 0 193.206 0.354 10 0 ACAERN C/C=C\COC(=O)[C@@H]1CCC(=O)O1 308291050 573173049 /nfs/dbraw/zinc/17/30/49/573173049.db2.gz HDTPPVCGRPANNA-XDVGHUOJSA-N 0 0 184.191 0.811 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)CCCO 128996405 573173068 /nfs/dbraw/zinc/17/30/68/573173068.db2.gz ZEBUQKINUHERAJ-ZETCQYMHSA-N 0 0 189.255 0.035 10 0 ACAERN NCC(=O)c1ccc(F)c2c1OCO2 257958143 573173083 /nfs/dbraw/zinc/17/30/83/573173083.db2.gz BMUFIFPKYBEVAT-UHFFFAOYSA-N 0 0 197.165 0.696 10 0 ACAERN CCOCC(=O)OCCCCOC 308292107 573173095 /nfs/dbraw/zinc/17/30/95/573173095.db2.gz FQZOIWRBARFPSH-UHFFFAOYSA-N 0 0 190.239 0.993 10 0 ACAERN Nc1[nH]ccc1C(=O)NC1CC1 257957798 573173132 /nfs/dbraw/zinc/17/31/32/573173132.db2.gz SZPVBALQULBXIU-UHFFFAOYSA-N 0 0 165.196 0.489 10 0 ACAERN COCCn1nccc1C1(O)CCC1 308509029 573173181 /nfs/dbraw/zinc/17/31/81/573173181.db2.gz BGGFZEFLYXTMDV-UHFFFAOYSA-N 0 0 196.250 0.901 10 0 ACAERN CO[C@H](C)CCN1CCCNC1=O 308290901 573173222 /nfs/dbraw/zinc/17/32/22/573173222.db2.gz HUCPLAMPDQGCMK-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN CCn1cnc2nc(N)ncc21 238304377 573173238 /nfs/dbraw/zinc/17/32/38/573173238.db2.gz PWCKHJJQSRLWRV-UHFFFAOYSA-N 0 0 163.184 0.428 10 0 ACAERN CN(C)CC(=O)c1ncccn1 104675856 573173239 /nfs/dbraw/zinc/17/32/39/573173239.db2.gz SEBIUDRSAVGCBL-UHFFFAOYSA-N 0 0 165.196 0.221 10 0 ACAERN CC[C@@H]1C[C@@H]1O 115256612 573173242 /nfs/dbraw/zinc/17/32/42/573173242.db2.gz ZPPTYIDCMYFUOJ-UHNVWZDZSA-N 0 0 86.134 0.777 10 0 ACAERN CCc1ccncc1[C@@](C)([NH3+])C(=O)[O-] 104678265 573173252 /nfs/dbraw/zinc/17/32/52/573173252.db2.gz QTNZMHMJPREPBG-SNVBAGLBSA-N 0 0 194.234 0.903 10 0 ACAERN CC(C)n1cc(C[C@@H]([NH3+])C(=O)[O-])cn1 107187630 573173256 /nfs/dbraw/zinc/17/32/56/573173256.db2.gz DIBHLOBKUHRRAV-MRVPVSSYSA-N 0 0 197.238 0.418 10 0 ACAERN COC(=O)C/C(C)=C/CO 115280798 573173292 /nfs/dbraw/zinc/17/32/92/573173292.db2.gz MUXOPDBYKTWZJP-ZZXKWVIFSA-N 0 0 144.170 0.488 10 0 ACAERN CC(C)C[C@@](C)(O)CNN 258565601 573173293 /nfs/dbraw/zinc/17/32/93/573173293.db2.gz REHVRUKILXGKRK-SSDOTTSWSA-N 0 0 146.234 0.247 10 0 ACAERN CS[C@H]1CC[NH2+]C[C@H]1C(=O)[O-] 257957759 573173304 /nfs/dbraw/zinc/17/33/04/573173304.db2.gz XDFWIYUYEGJFSN-RITPCOANSA-N 0 0 175.253 0.412 10 0 ACAERN CSCC1=NC=CS1(=O)=O 257959013 573173311 /nfs/dbraw/zinc/17/33/11/573173311.db2.gz YAPCLMDWVJQVFA-UHFFFAOYSA-N 0 0 177.250 0.648 10 0 ACAERN ONC1CCC1 115286388 573173781 /nfs/dbraw/zinc/17/37/81/573173781.db2.gz FWVWNPGJLBPKME-UHFFFAOYSA-N 0 0 87.122 0.518 10 0 ACAERN CCOCC(=O)N[C@H]1C[C@@H](OC)C1 308292123 573173327 /nfs/dbraw/zinc/17/33/27/573173327.db2.gz FRQIZDZFHVNWMG-OCAPTIKFSA-N 0 0 187.239 0.317 10 0 ACAERN Cc1nccnc1C(=O)CN(C)C 104675861 573173343 /nfs/dbraw/zinc/17/33/43/573173343.db2.gz GKANLOHPMCHYDN-UHFFFAOYSA-N 0 0 179.223 0.529 10 0 ACAERN CS[C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-] 257957754 573173445 /nfs/dbraw/zinc/17/34/45/573173445.db2.gz XDFWIYUYEGJFSN-NTSWFWBYSA-N 0 0 175.253 0.412 10 0 ACAERN C[C@@H](C(=O)[O-])[N@H+](C)C1CCC(=O)CC1 85871982 573173453 /nfs/dbraw/zinc/17/34/53/573173453.db2.gz NLWYOTWNVVLRAK-ZETCQYMHSA-N 0 0 199.250 0.903 10 0 ACAERN CC(C)[C@H](Cn1cccn1)NN(C)C 308508590 573173459 /nfs/dbraw/zinc/17/34/59/573173459.db2.gz AZBVISQWSGEDEZ-JTQLQIEISA-N 0 0 196.298 0.974 10 0 ACAERN CC(=O)[C@H](N)c1ccc(N)c(O)c1 104677814 573173507 /nfs/dbraw/zinc/17/35/07/573173507.db2.gz QEYNRBRYNNUEOQ-VIFPVBQESA-N 0 0 180.207 0.563 10 0 ACAERN NN[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2 104679069 573173554 /nfs/dbraw/zinc/17/35/54/573173554.db2.gz DBCCMWTZLHPNJS-WSXYFGSUSA-N 0 0 182.267 0.389 10 0 ACAERN C[C@@H](O)CC(C)(C)c1nnnn1C 642858633 573173604 /nfs/dbraw/zinc/17/36/04/573173604.db2.gz JRRPFRDLTFTMLI-ZCFIWIBFSA-N 0 0 184.243 0.259 10 0 ACAERN C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](F)C1 238304625 573173642 /nfs/dbraw/zinc/17/36/42/573173642.db2.gz BENDRIZGZUQVEQ-RITPCOANSA-N 0 0 161.176 0.361 10 0 ACAERN COc1cc(F)c(O)cc1CON 257958144 573173648 /nfs/dbraw/zinc/17/36/48/573173648.db2.gz BMUSXZOZFZJFNV-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN Nc1cc2n(n1)CCSC2 258567901 573173659 /nfs/dbraw/zinc/17/36/59/573173659.db2.gz RIHGETGBPWPAHB-UHFFFAOYSA-N 0 0 155.226 0.712 10 0 ACAERN O=C1CSC[C@@H](C2CC2)N1 258567972 573173684 /nfs/dbraw/zinc/17/36/84/573173684.db2.gz RJQDFOOEUIURKO-LURJTMIESA-N 0 0 157.238 0.628 10 0 ACAERN Cc1nc(N)ccc1[C@H]1COCCN1 104678161 573173689 /nfs/dbraw/zinc/17/36/89/573173689.db2.gz IOKKQIKCMZKLBI-SECBINFHSA-N 0 0 193.250 0.633 10 0 ACAERN CCONCc1noc(C2CC2)n1 308292028 573173696 /nfs/dbraw/zinc/17/36/96/573173696.db2.gz FOEURQIQJDBMQC-UHFFFAOYSA-N 0 0 183.211 0.988 10 0 ACAERN CN(C=O)c1ccc(NC=O)cc1 238304958 573173707 /nfs/dbraw/zinc/17/37/07/573173707.db2.gz RRCKBXNBRVMJOM-UHFFFAOYSA-N 0 0 178.191 0.848 10 0 ACAERN Cc1cnc(C(=O)CN(C)C)c(C)n1 104675604 573173730 /nfs/dbraw/zinc/17/37/30/573173730.db2.gz ZLKGHSWUBDYNJI-UHFFFAOYSA-N 0 0 193.250 0.838 10 0 ACAERN C[C@@H]1COCC(=O)C1 115249275 573173732 /nfs/dbraw/zinc/17/37/32/573173732.db2.gz AYSQVLARZJSBRL-YFKPBYRVSA-N 0 0 114.144 0.612 10 0 ACAERN C1=C(CNCc2cocn2)OCCO1 308508423 573173828 /nfs/dbraw/zinc/17/38/28/573173828.db2.gz JSODCBHUWCOBGO-UHFFFAOYSA-N 0 0 196.206 0.652 10 0 ACAERN Cc1cnc(N)c([C@H]2COCCN2)c1 104678156 573173847 /nfs/dbraw/zinc/17/38/47/573173847.db2.gz ZFELIQYNEVGPTL-SECBINFHSA-N 0 0 193.250 0.633 10 0 ACAERN CCOCCNC(=O)c1cc(N)on1 308508704 573173850 /nfs/dbraw/zinc/17/38/50/573173850.db2.gz QVZJJBAHUXXEHH-UHFFFAOYSA-N 0 0 199.210 0.023 10 0 ACAERN CN(C=O)[C@H]1CCCC[C@H]1C(N)=O 238304637 573173868 /nfs/dbraw/zinc/17/38/68/573173868.db2.gz WNANOSCXMSTVMA-SFYZADRCSA-N 0 0 184.239 0.119 10 0 ACAERN CN(C(N)=O)C1CCC(=O)CC1 85871447 573173896 /nfs/dbraw/zinc/17/38/96/573173896.db2.gz WOPRMYGRCWMPIN-UHFFFAOYSA-N 0 0 170.212 0.509 10 0 ACAERN CNC(=S)[C@@H](C)NC(C)=O 238304044 573173912 /nfs/dbraw/zinc/17/39/12/573173912.db2.gz MCOPNHMBFMWINA-SCSAIBSYSA-N 0 0 160.242 0.058 10 0 ACAERN CC[C@H]1C[C@H]1O 115256617 573173933 /nfs/dbraw/zinc/17/39/33/573173933.db2.gz ZPPTYIDCMYFUOJ-CRCLSJGQSA-N 0 0 86.134 0.777 10 0 ACAERN CN(C)C(=O)CNc1ccc(O)cc1 238304032 573173937 /nfs/dbraw/zinc/17/39/37/573173937.db2.gz SYQCKOGMIHQDLU-UHFFFAOYSA-N 0 0 194.234 0.892 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(N)c(O)c1 104677815 573173960 /nfs/dbraw/zinc/17/39/60/573173960.db2.gz QEYNRBRYNNUEOQ-SECBINFHSA-N 0 0 180.207 0.563 10 0 ACAERN Nc1cccc2c1[C@]([NH3+])(C(=O)[O-])CC2 104676243 573173990 /nfs/dbraw/zinc/17/39/90/573173990.db2.gz GUBAMBXZVLNLEZ-JTQLQIEISA-N 0 0 192.218 0.454 10 0 ACAERN CN(C)[P@]1(=O)OCC[C@@H]1O 238303880 573174014 /nfs/dbraw/zinc/17/40/14/573174014.db2.gz ROPGHRKEBMUUIT-GPXNAGAYSA-N 0 0 165.129 0.480 10 0 ACAERN CC[N@@H+](/C=C/C(=O)[O-])CC(C)(C)O 125794705 573174015 /nfs/dbraw/zinc/17/40/15/573174015.db2.gz MALOQBOQCWMQKG-AATRIKPKSA-N 0 0 187.239 0.678 10 0 ACAERN COc1cc(C)c([C@@H](N)C(C)=O)cn1 104675721 573174030 /nfs/dbraw/zinc/17/40/30/573174030.db2.gz VSMFTLOFGDPGRT-JTQLQIEISA-N 0 0 194.234 0.987 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)OCCOC 308292049 573174063 /nfs/dbraw/zinc/17/40/63/573174063.db2.gz HSQZNAIINUAIMC-JGVFFNPUSA-N 0 0 190.239 0.583 10 0 ACAERN CC[C@@H](C)[C@@](C)(O)c1nnnn1C 642858742 573174112 /nfs/dbraw/zinc/17/41/12/573174112.db2.gz NSMGZCPWTXCOOI-HTRCEHHLSA-N 0 0 184.243 0.464 10 0 ACAERN CN(/C=C/C(=O)[O-])C[C@H]1CCC[N@@H+]1C 125793351 573174080 /nfs/dbraw/zinc/17/40/80/573174080.db2.gz WUWJQZHSRHFCCJ-VPIOIWJLSA-N 0 0 198.266 0.611 10 0 ACAERN CCN(OC)c1ncnc(OC)c1N 308508646 573174157 /nfs/dbraw/zinc/17/41/57/573174157.db2.gz BBMKVQKYTBMVTR-UHFFFAOYSA-N 0 0 198.226 0.455 10 0 ACAERN CC[C@H](CCO)NC(=O)N(C)C 125805800 573174165 /nfs/dbraw/zinc/17/41/65/573174165.db2.gz SHVADVZJLMVIRO-SSDOTTSWSA-N 0 0 174.244 0.419 10 0 ACAERN CCOCCCC(=O)OCC(C)=O 308292005 573174177 /nfs/dbraw/zinc/17/41/77/573174177.db2.gz FNTNUTRMAQGCEI-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN CC[C@H]1CCCN[C@@H]1C(=O)OC 238304290 573174184 /nfs/dbraw/zinc/17/41/84/573174184.db2.gz NGZHKUOZSSLYON-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN COCC(C)(C)COC(=O)[C@H](C)O 308290900 573174197 /nfs/dbraw/zinc/17/41/97/573174197.db2.gz HTWLGRWAAKHOOQ-ZETCQYMHSA-N 0 0 190.239 0.583 10 0 ACAERN CS[C@H]1CC[NH2+]C[C@@H]1C(=O)[O-] 257957762 573174233 /nfs/dbraw/zinc/17/42/33/573174233.db2.gz XDFWIYUYEGJFSN-WDSKDSINSA-N 0 0 175.253 0.412 10 0 ACAERN Cc1cc(-c2nc(CN)no2)ccn1 235873497 573174241 /nfs/dbraw/zinc/17/42/41/573174241.db2.gz LFAVYCPCZUWCCZ-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN Nc1cc2c(cc1C(=O)[O-])[C@H]([NH3+])CO2 104678213 573174265 /nfs/dbraw/zinc/17/42/65/573174265.db2.gz UQNMDHPIKWJDLE-SSDOTTSWSA-N 0 0 194.190 0.359 10 0 ACAERN Nc1cncc(NC[C@H](O)C2CC2)n1 85838290 573174298 /nfs/dbraw/zinc/17/42/98/573174298.db2.gz RAOUBQJBTYIMNM-ZETCQYMHSA-N 0 0 194.238 0.242 10 0 ACAERN OC[C@@H](F)[C@@H]1CCCOC1 258565389 573174303 /nfs/dbraw/zinc/17/43/03/573174303.db2.gz QZQLGSOKDUVKNT-RNFRBKRXSA-N 0 0 148.177 0.743 10 0 ACAERN CO[C@@H](C)[C@H](O)C(=O)NCC(C)C 308291099 573174317 /nfs/dbraw/zinc/17/43/17/573174317.db2.gz INKJWBWPGKOGLE-YUMQZZPRSA-N 0 0 189.255 0.154 10 0 ACAERN COc1nnc([C@@H]2CCOC2)cc1N 259352996 573174324 /nfs/dbraw/zinc/17/43/24/573174324.db2.gz FKLFIEXJUHVZAM-ZCFIWIBFSA-N 0 0 195.222 0.571 10 0 ACAERN CCC(=O)NC(=S)C=CN(C)C 104677704 573174386 /nfs/dbraw/zinc/17/43/86/573174386.db2.gz BYGLCSXCRSFURJ-AATRIKPKSA-N 0 0 186.280 0.915 10 0 ACAERN CNCc1nnn(C2CCCCC2)n1 258567654 573174409 /nfs/dbraw/zinc/17/44/09/573174409.db2.gz JPUCGMBRFSJDTN-UHFFFAOYSA-N 0 0 195.270 0.898 10 0 ACAERN C/C=C\C(=O)N(CC(N)=O)C1CC1 308290457 573174460 /nfs/dbraw/zinc/17/44/60/573174460.db2.gz GSOSENMZPCPKED-IHWYPQMZSA-N 0 0 182.223 0.039 10 0 ACAERN Nc1cc(-c2cccnc2)c(=O)[nH]n1 258569033 573174490 /nfs/dbraw/zinc/17/44/90/573174490.db2.gz LAYRSPZSPSSNPO-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN CN(C=O)C1CCC2(CC1)OCCO2 85871243 573174518 /nfs/dbraw/zinc/17/45/18/573174518.db2.gz MQWAQROJPZCHDY-UHFFFAOYSA-N 0 0 199.250 0.760 10 0 ACAERN C/C=C\C(=O)N[C@H]1CCC[C@@H](O)C1 226662700 573174543 /nfs/dbraw/zinc/17/45/43/573174543.db2.gz MEAZHISKDDOFIS-IVSKAITFSA-N 0 0 183.251 0.982 10 0 ACAERN O=C([O-])[C@H]1CC[C@H](c2cnccn2)[NH2+]1 104676330 573174584 /nfs/dbraw/zinc/17/45/84/573174584.db2.gz CQNMCWWSPAFYPP-RNFRBKRXSA-N 0 0 193.206 0.354 10 0 ACAERN NCC(=O)c1ccc(F)cc1C=O 257958245 573174585 /nfs/dbraw/zinc/17/45/85/573174585.db2.gz GLHMMFWJMMTGPI-UHFFFAOYSA-N 0 0 181.166 0.780 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCc2cc(O)ccc21 104678688 573174664 /nfs/dbraw/zinc/17/46/64/573174664.db2.gz OEGCFAYAFRJGDK-JTQLQIEISA-N 0 0 193.202 0.577 10 0 ACAERN CCc1ccnc(C(N)=O)n1 219094086 573174672 /nfs/dbraw/zinc/17/46/72/573174672.db2.gz HBHVOBOVMPZXIE-UHFFFAOYSA-N 0 0 151.169 0.138 10 0 ACAERN CCCCNC(=O)c1cnon1 165973904 573174697 /nfs/dbraw/zinc/17/46/97/573174697.db2.gz SGRRPHACPOUILV-UHFFFAOYSA-N 0 0 169.184 0.600 10 0 ACAERN NOC[C@@H](CO)C(F)(F)F 258565428 573174710 /nfs/dbraw/zinc/17/47/10/573174710.db2.gz RASZSCCKJJOURI-GSVOUGTGSA-N 0 0 159.107 0.048 10 0 ACAERN CN(C)C(=O)CNc1ccccc1O 238304075 573174724 /nfs/dbraw/zinc/17/47/24/573174724.db2.gz OFZOAYIIQKQBOK-UHFFFAOYSA-N 0 0 194.234 0.892 10 0 ACAERN CCc1cccnc1[C@@](C)([NH3+])C(=O)[O-] 104675737 573174814 /nfs/dbraw/zinc/17/48/14/573174814.db2.gz YKFKTAKWZDHHGX-SNVBAGLBSA-N 0 0 194.234 0.903 10 0 ACAERN CNC(=S)[C@@H]1C[C@H]1C(=S)NC 238304381 573174850 /nfs/dbraw/zinc/17/48/50/573174850.db2.gz JPFGGFINNZIDBG-RFZPGFLSSA-N 0 0 188.321 0.716 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])c1cn(C)nc1C 129000225 573174858 /nfs/dbraw/zinc/17/48/58/573174858.db2.gz SXSRTSCUWBSHBH-QMMMGPOBSA-N 0 0 197.238 0.464 10 0 ACAERN CCCC(=O)COC(=O)COCC 308292663 573177267 /nfs/dbraw/zinc/17/72/67/573177267.db2.gz IBXCDNSUPRGBQR-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN CCC1([C@@H](O)c2nnnn2C)CC1 642858728 573174947 /nfs/dbraw/zinc/17/49/47/573174947.db2.gz MYLCBEJPMSKNGJ-LURJTMIESA-N 0 0 182.227 0.434 10 0 ACAERN CC[C@@H](C)[C@](C)(O)c1nnnn1C 642858744 573174955 /nfs/dbraw/zinc/17/49/55/573174955.db2.gz NSMGZCPWTXCOOI-SVRRBLITSA-N 0 0 184.243 0.464 10 0 ACAERN CCOC(CC)(CO)CO 238304606 573175061 /nfs/dbraw/zinc/17/50/61/573175061.db2.gz BFEWUOGOHYLTJI-UHFFFAOYSA-N 0 0 148.202 0.156 10 0 ACAERN O=C1C[C@@H](C2CCOCC2)N1 82762354 573175070 /nfs/dbraw/zinc/17/50/70/573175070.db2.gz WRDUKOLZLCRYNL-ZETCQYMHSA-N 0 0 155.197 0.302 10 0 ACAERN COCc1nc2cc(N)ccn2n1 258565947 573175072 /nfs/dbraw/zinc/17/50/72/573175072.db2.gz PPVXMHIDXSXVJN-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)CC(=O)N2 82762456 573175084 /nfs/dbraw/zinc/17/50/84/573175084.db2.gz SXCHLNAEPXHGPK-HTRCEHHLSA-N 0 0 155.197 0.444 10 0 ACAERN CCN1CC[C@@H]([NH2+][C@@H]2CC23CC3)C1=O 715255459 573175132 /nfs/dbraw/zinc/17/51/32/573175132.db2.gz KNUMCDOIFAUIKR-RKDXNWHRSA-N 0 0 194.278 0.749 10 0 ACAERN CCOC(=O)C1=C(C)O[C@H](C)C(=O)N1 238303921 573175153 /nfs/dbraw/zinc/17/51/53/573175153.db2.gz FVLORGNYZUGHMR-ZCFIWIBFSA-N 0 0 199.206 0.316 10 0 ACAERN COCC(=O)OCC(C)(C)COC 308292199 573175156 /nfs/dbraw/zinc/17/51/56/573175156.db2.gz LIQXORJIPVEIAL-UHFFFAOYSA-N 0 0 190.239 0.849 10 0 ACAERN CCc1nc(N)c2ncoc2n1 238304477 573175163 /nfs/dbraw/zinc/17/51/63/573175163.db2.gz IFMCNBUACPPMSH-UHFFFAOYSA-N 0 0 164.168 0.762 10 0 ACAERN CC[C@H](O)c1ccn(CCO)c1 85839076 573175200 /nfs/dbraw/zinc/17/52/00/573175200.db2.gz PRVJMDLGEPWIPW-VIFPVBQESA-N 0 0 169.224 0.924 10 0 ACAERN [NH3+][C@@H]1COc2c1ccc(C(=O)[O-])c2O 104678998 573175214 /nfs/dbraw/zinc/17/52/14/573175214.db2.gz LHIZTHWPWVGBEO-ZCFIWIBFSA-N 0 0 195.174 0.483 10 0 ACAERN CCOC(=O)Cc1c(N)c(C)nn1C 259602869 573175230 /nfs/dbraw/zinc/17/52/30/573175230.db2.gz MEQNSCDBQVUJPG-UHFFFAOYSA-N 0 0 197.238 0.416 10 0 ACAERN C[C@@]1(c2cccnc2)CC(=O)N1 82762183 573175232 /nfs/dbraw/zinc/17/52/32/573175232.db2.gz HFQBUTNBBRTJSP-VIFPVBQESA-N 0 0 162.192 0.817 10 0 ACAERN CCc1cccnc1[C@](C)([NH3+])C(=O)[O-] 104675733 573175243 /nfs/dbraw/zinc/17/52/43/573175243.db2.gz YKFKTAKWZDHHGX-JTQLQIEISA-N 0 0 194.234 0.903 10 0 ACAERN C[C@H](C(=O)[O-])[N@H+](C)C1CCC(=O)CC1 85871985 573175252 /nfs/dbraw/zinc/17/52/52/573175252.db2.gz NLWYOTWNVVLRAK-SSDOTTSWSA-N 0 0 199.250 0.903 10 0 ACAERN CC[C@@](O)(COC)[C@H](C)O 238304945 573175265 /nfs/dbraw/zinc/17/52/65/573175265.db2.gz KKEDNZWVOMAPDW-NKWVEPMBSA-N 0 0 148.202 0.155 10 0 ACAERN Nc1ccc2c(c1)[C@@]([NH3+])(C(=O)[O-])CC2 104676229 573175272 /nfs/dbraw/zinc/17/52/72/573175272.db2.gz ZESGTLUSFXRLIR-SNVBAGLBSA-N 0 0 192.218 0.454 10 0 ACAERN C[C@@H](O)COc1cncnc1 258565344 573175323 /nfs/dbraw/zinc/17/53/23/573175323.db2.gz PFJNXVSBOOJHHH-ZCFIWIBFSA-N 0 0 154.169 0.236 10 0 ACAERN CC[C@](C)(CCO)NC(=O)NOC 308293060 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/nfs/dbraw/zinc/17/83/02/573178302.db2.gz QHGDBPBBFQCMIY-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN CO[C@H](C)CCNc1cnnn1C 308294039 573178307 /nfs/dbraw/zinc/17/83/07/573178307.db2.gz QBYZZBIXQNETKZ-SSDOTTSWSA-N 0 0 184.243 0.652 10 0 ACAERN O=C([O-])c1cc([C@@H]2CC[NH2+]2)c[nH]c1=O 104679530 573178365 /nfs/dbraw/zinc/17/83/65/573178365.db2.gz JIWXQMHPARDJEN-ZETCQYMHSA-N 0 0 194.190 0.520 10 0 ACAERN C[C@@]([NH3+])(CC1CCC1)C(=O)[O-] 104680608 573178380 /nfs/dbraw/zinc/17/83/80/573178380.db2.gz PNYZSYOQKIXTEL-MRVPVSSYSA-N 0 0 157.213 0.979 10 0 ACAERN CCOc1ccc(NCNN)cc1 258568772 573178419 /nfs/dbraw/zinc/17/84/19/573178419.db2.gz CQWIHVGHNLEVFE-UHFFFAOYSA-N 0 0 181.239 0.918 10 0 ACAERN O=Cc1cccc([C@@H]2COCCN2)n1 104681428 573178465 /nfs/dbraw/zinc/17/84/65/573178465.db2.gz FOWMGBQONQACAH-JTQLQIEISA-N 0 0 192.218 0.555 10 0 ACAERN CNC(=S)c1c(NC)ncn1C 238305401 573178490 /nfs/dbraw/zinc/17/84/90/573178490.db2.gz XKBCEFFXVIBEHQ-UHFFFAOYSA-N 0 0 184.268 0.357 10 0 ACAERN 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573179149 /nfs/dbraw/zinc/17/91/49/573179149.db2.gz NHMORYXUQCNHOU-RITPCOANSA-N 0 0 171.196 0.132 10 0 ACAERN CO[C@@H]1C[C@H](C)O[C@H](O)C1 222853630 573179174 /nfs/dbraw/zinc/17/91/74/573179174.db2.gz SQAQKWOUXLQQAT-XVMARJQXSA-N 0 0 146.186 0.519 10 0 ACAERN CC[C@]1(C)CC(=O)N1 82762314 573179220 /nfs/dbraw/zinc/17/92/20/573179220.db2.gz ZAOYRNCMRCGQMR-ZCFIWIBFSA-N 0 0 113.160 0.675 10 0 ACAERN C[C@]1(c2ccccn2)CC(=O)N1 82762436 573179226 /nfs/dbraw/zinc/17/92/26/573179226.db2.gz RFJPZOSYKWFVJI-SECBINFHSA-N 0 0 162.192 0.817 10 0 ACAERN CCCN1C(=O)C[C@H]([NH3+])[C@@H]1C 259356064 573179231 /nfs/dbraw/zinc/17/92/31/573179231.db2.gz UDHWNOINTKVIKS-BQBZGAKWSA-N 0 0 156.229 0.345 10 0 ACAERN O=C1C[C@@]2(CCCOC2)N1 82762402 573179289 /nfs/dbraw/zinc/17/92/89/573179289.db2.gz FTFZZDXKTCOQQE-SSDOTTSWSA-N 0 0 141.170 0.056 10 0 ACAERN CCC1C(=O)C(C(C)=O)=NN1C 115332231 573179321 /nfs/dbraw/zinc/17/93/21/573179321.db2.gz XMWGFLLJDLLRRT-UHFFFAOYSA-N 0 0 168.196 0.891 10 0 ACAERN CCc1nc(NC)n2nccc2n1 238305204 573179329 /nfs/dbraw/zinc/17/93/29/573179329.db2.gz YZMWJUMMEZGXHW-UHFFFAOYSA-N 0 0 177.211 0.728 10 0 ACAERN CNC(=S)c1ccnc(N)c1 238305726 573179353 /nfs/dbraw/zinc/17/93/53/573179353.db2.gz DCXFDIMXZVNBQR-UHFFFAOYSA-N 0 0 167.237 0.559 10 0 ACAERN C[NH2+]Cc1c(C(=O)[O-])cnn1C(C)C 257959833 573179369 /nfs/dbraw/zinc/17/93/69/573179369.db2.gz UEJWYGJRVBATHK-UHFFFAOYSA-N 0 0 197.238 0.882 10 0 ACAERN Nc1ccc([C@H]([NH3+])C(=O)[O-])cc1O 104680567 573179386 /nfs/dbraw/zinc/17/93/86/573179386.db2.gz RSGMNXVPGLSWCM-ZETCQYMHSA-N 0 0 182.179 0.059 10 0 ACAERN Cn1nc([C@@H]2CCCO2)cc1CO 259359972 573179400 /nfs/dbraw/zinc/17/94/00/573179400.db2.gz UWAWJHZVNKRSEE-VIFPVBQESA-N 0 0 182.223 0.764 10 0 ACAERN CC[C@H](O)C1=C(OC)[C@H](C)OC1=O 238305303 573179414 /nfs/dbraw/zinc/17/94/14/573179414.db2.gz QVVZGQLKCIDSPM-WDSKDSINSA-N 0 0 186.207 0.603 10 0 ACAERN [NH3+][C@H]1C(=O)[N-]O[C@H]1c1ccccc1 104680413 573179430 /nfs/dbraw/zinc/17/94/30/573179430.db2.gz UFWCLDZHYBFPJN-SFYZADRCSA-N 0 0 178.191 0.116 10 0 ACAERN CC[C@H](O)C1=C[C@H](C)OC1=O 238305547 573179500 /nfs/dbraw/zinc/17/95/00/573179500.db2.gz LGGKLXWDIBAEFJ-FSPLSTOPSA-N 0 0 156.181 0.629 10 0 ACAERN CC[C@@]1(C)NC(=S)N(C)N1 238306606 573179439 /nfs/dbraw/zinc/17/94/39/573179439.db2.gz FKGLWLMRSGHGCH-LURJTMIESA-N 0 0 159.258 0.437 10 0 ACAERN COC(=O)C(=O)c1occc1N 104679795 573179441 /nfs/dbraw/zinc/17/94/41/573179441.db2.gz KSJDYDXCPFISMM-UHFFFAOYSA-N 0 0 169.136 0.218 10 0 ACAERN CC[C@H](O)C=C=CC(=O)OC 238305700 573179447 /nfs/dbraw/zinc/17/94/47/573179447.db2.gz AKRNWJROIBSWHI-DRGSQQHPSA-N 0 0 156.181 0.642 10 0 ACAERN CCC1(O)CN(CCc2cn[nH]c2)C1 308510608 573179559 /nfs/dbraw/zinc/17/95/59/573179559.db2.gz RVGZCPQAPXZZCX-UHFFFAOYSA-N 0 0 195.266 0.409 10 0 ACAERN CCCN1C(=O)C[C@@H]([NH3+])[C@H]1C 259356070 573179562 /nfs/dbraw/zinc/17/95/62/573179562.db2.gz UDHWNOINTKVIKS-RNFRBKRXSA-N 0 0 156.229 0.345 10 0 ACAERN CCOC(=O)c1cc([C@@H](C)O)[nH]n1 259357835 573179577 /nfs/dbraw/zinc/17/95/77/573179577.db2.gz DABNPCICDOLTRU-RXMQYKEDSA-N 0 0 184.195 0.640 10 0 ACAERN COCC[C@]1(C)CC(=O)N1 82762397 573179580 /nfs/dbraw/zinc/17/95/80/573179580.db2.gz BJYCSSHUGDCRMS-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN O=C1C[C@H](C2CCOCC2)N1 82762355 573179613 /nfs/dbraw/zinc/17/96/13/573179613.db2.gz WRDUKOLZLCRYNL-SSDOTTSWSA-N 0 0 155.197 0.302 10 0 ACAERN Nc1ccc([C@@H]([NH3+])C(=O)[O-])cc1O 104680569 573179616 /nfs/dbraw/zinc/17/96/16/573179616.db2.gz RSGMNXVPGLSWCM-SSDOTTSWSA-N 0 0 182.179 0.059 10 0 ACAERN CCc1nc([C@@H]2C[NH2+]CCN2)c[nH]1 238305742 573180055 /nfs/dbraw/zinc/18/00/55/573180055.db2.gz VKCGOCPUPDWYQR-ZETCQYMHSA-N 0 0 180.255 0.206 10 0 ACAERN CCONC(=O)N(C)C[C@H](C)CO 308292557 573179654 /nfs/dbraw/zinc/17/96/54/573179654.db2.gz FZXTXURBUBNKIK-ZETCQYMHSA-N 0 0 190.243 0.208 10 0 ACAERN Cc1cnc2ncc(CO)n2c1 258569938 573179720 /nfs/dbraw/zinc/17/97/20/573179720.db2.gz RMYKNQNMZVKYML-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN CC[C@H]1C[C@]2(CCO1)CC(=O)N2 82762254 573179735 /nfs/dbraw/zinc/17/97/35/573179735.db2.gz AHPFNHAUWZPJDM-IONNQARKSA-N 0 0 169.224 0.834 10 0 ACAERN CC[C@]1(C)NC(=O)C(C)(C)N1 238306009 573179736 /nfs/dbraw/zinc/17/97/36/573179736.db2.gz RYBCNFDIDXWPJN-MRVPVSSYSA-N 0 0 156.229 0.611 10 0 ACAERN O=c1c(=O)c2nc3ccccc3nc12 104679722 573179761 /nfs/dbraw/zinc/17/97/61/573179761.db2.gz SINKFPUTKMWZAJ-UHFFFAOYSA-N 0 0 184.154 0.379 10 0 ACAERN O=C1C[C@H](c2ccncn2)N1 82762361 573179763 /nfs/dbraw/zinc/17/97/63/573179763.db2.gz IWZLFQBGIHKASK-ZCFIWIBFSA-N 0 0 149.153 0.038 10 0 ACAERN OCCCOCCNc1ccccn1 308510370 573179799 /nfs/dbraw/zinc/17/97/99/573179799.db2.gz JGTAOPLQPZDJTM-UHFFFAOYSA-N 0 0 196.250 0.893 10 0 ACAERN CC(=O)NCCC(=O)N[C@H]1C[C@@H]1C 308293154 573179814 /nfs/dbraw/zinc/17/98/14/573179814.db2.gz INZTYRMSVHDCHU-XPUUQOCRSA-N 0 0 184.239 0.037 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H](c2cncnc2)[NH2+]1 104680815 573179826 /nfs/dbraw/zinc/17/98/26/573179826.db2.gz XPVILJKHGIHZHV-JGVFFNPUSA-N 0 0 193.206 0.354 10 0 ACAERN [NH3+][C@H](CO)c1cc([O-])ccc1C=O 257961607 573180477 /nfs/dbraw/zinc/18/04/77/573180477.db2.gz GZXMWOXVEUVYAQ-SECBINFHSA-N 0 0 181.191 0.197 10 0 ACAERN C=CS(=O)(=O)NC(C)(C)C 115340773 573179947 /nfs/dbraw/zinc/17/99/47/573179947.db2.gz NLUKZLDJYHTUFK-UHFFFAOYSA-N 0 0 163.242 0.848 10 0 ACAERN Oc1cccc(C2CNNC2)c1 258485899 573180003 /nfs/dbraw/zinc/18/00/03/573180003.db2.gz JOSFAYUHTZXBQP-UHFFFAOYSA-N 0 0 164.208 0.584 10 0 ACAERN CCc1nc2c(c(C)nn2C)c(=O)[nH]1 238305388 573180006 /nfs/dbraw/zinc/18/00/06/573180006.db2.gz UBDUZALRJJLXES-UHFFFAOYSA-N 0 0 192.222 0.940 10 0 ACAERN CC[C@]1(C(N)=O)CC=C(C(N)=O)CC1 238306521 573180015 /nfs/dbraw/zinc/18/00/15/573180015.db2.gz YPWLFOLZSIPSCT-JTQLQIEISA-N 0 0 196.250 0.464 10 0 ACAERN C[C@H](NN(C)C)c1ccnn1C 235507579 573180079 /nfs/dbraw/zinc/18/00/79/573180079.db2.gz HGJTZINSSQKEJP-ZETCQYMHSA-N 0 0 168.244 0.547 10 0 ACAERN CCOCCOCC(=O)OCCF 308292464 573180144 /nfs/dbraw/zinc/18/01/44/573180144.db2.gz FYQHBEUCXKSCPB-UHFFFAOYSA-N 0 0 194.202 0.552 10 0 ACAERN CNC(=S)n1cc(OC)cn1 238305944 573180163 /nfs/dbraw/zinc/18/01/63/573180163.db2.gz GQLMSCUHZBGJQO-UHFFFAOYSA-N 0 0 171.225 0.244 10 0 ACAERN O=C(CN1CCOCC1)c1cc[nH]c1 104680938 573180193 /nfs/dbraw/zinc/18/01/93/573180193.db2.gz WFBAQJIVILJLGT-UHFFFAOYSA-N 0 0 194.234 0.530 10 0 ACAERN Nc1cnoc1C[C@@H]1CCCO1 259360330 573180220 /nfs/dbraw/zinc/18/02/20/573180220.db2.gz UWQPUSQDKFKPEQ-LURJTMIESA-N 0 0 168.196 0.978 10 0 ACAERN O=C(CN1CCOCC1)c1ccoc1 104680303 573180237 /nfs/dbraw/zinc/18/02/37/573180237.db2.gz SWJNKZOZCVAFOK-UHFFFAOYSA-N 0 0 195.218 0.795 10 0 ACAERN O=C1C[C@@H](CCO[C@@H]2CCCCO2)N1 238626079 573180263 /nfs/dbraw/zinc/18/02/63/573180263.db2.gz ZKSMXSIFSWTKEY-PSASIEDQSA-N 0 0 199.250 0.808 10 0 ACAERN [NH3+][C@@H]1C(=O)[N-]O[C@@H]1c1ccccc1 104680406 573180298 /nfs/dbraw/zinc/18/02/98/573180298.db2.gz UFWCLDZHYBFPJN-JGVFFNPUSA-N 0 0 178.191 0.116 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cncnc1 104681305 573180322 /nfs/dbraw/zinc/18/03/22/573180322.db2.gz NOIRGEZRILSHNF-QMMMGPOBSA-N 0 0 181.195 0.125 10 0 ACAERN [NH3+][C@H](c1ccncc1)[C@H]1C[C@H]1C(=O)[O-] 259356536 573180407 /nfs/dbraw/zinc/18/04/07/573180407.db2.gz MDADOPYDVXLKNO-DJLDLDEBSA-N 0 0 192.218 0.802 10 0 ACAERN Cn1nc([C@H]2CCCO2)cc1CO 259359934 573180412 /nfs/dbraw/zinc/18/04/12/573180412.db2.gz UWAWJHZVNKRSEE-SECBINFHSA-N 0 0 182.223 0.764 10 0 ACAERN C[C@@H](ON)C(F)F 259356830 573180416 /nfs/dbraw/zinc/18/04/16/573180416.db2.gz FPHREQBMWYILOU-UWTATZPHSA-N 0 0 111.091 0.530 10 0 ACAERN O=C([O-])c1c[nH]c([C@H]2CC[NH2+]C2)n1 257960976 573180427 /nfs/dbraw/zinc/18/04/27/573180427.db2.gz XJKUMIDENNRYLY-YFKPBYRVSA-N 0 0 181.195 0.185 10 0 ACAERN CCOC(=O)c1cc([C@H](C)O)[nH]n1 259357837 573180449 /nfs/dbraw/zinc/18/04/49/573180449.db2.gz DABNPCICDOLTRU-YFKPBYRVSA-N 0 0 184.195 0.640 10 0 ACAERN [NH3+][C@H](c1ccncc1)[C@H]1C[C@@H]1C(=O)[O-] 259356546 573180460 /nfs/dbraw/zinc/18/04/60/573180460.db2.gz MDADOPYDVXLKNO-XHNCKOQMSA-N 0 0 192.218 0.802 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](c2cncnc2)[NH2+]1 104680819 573180467 /nfs/dbraw/zinc/18/04/67/573180467.db2.gz XPVILJKHGIHZHV-YUMQZZPRSA-N 0 0 193.206 0.354 10 0 ACAERN CN(C)CC(=O)c1cc(O)ccc1O 104679656 573180545 /nfs/dbraw/zinc/18/05/45/573180545.db2.gz AXHQHFGNUHGWFI-UHFFFAOYSA-N 0 0 195.218 0.842 10 0 ACAERN CN(C=O)c1cccc(NC=O)c1 238305042 573180560 /nfs/dbraw/zinc/18/05/60/573180560.db2.gz MFLLCAJXYICDBQ-UHFFFAOYSA-N 0 0 178.191 0.848 10 0 ACAERN COCc1ncc(CO)n1C 142105605 573180589 /nfs/dbraw/zinc/18/05/89/573180589.db2.gz OYBHYUFLONBLON-UHFFFAOYSA-N 0 0 156.185 0.059 10 0 ACAERN Cc1ccc(C(=O)[O-])c([C@H]([NH3+])CO)c1 104681762 573180598 /nfs/dbraw/zinc/18/05/98/573180598.db2.gz SVAIUTJZARBTLJ-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN CC[C@]1(C)NNC(=S)N1 238306656 573180603 /nfs/dbraw/zinc/18/06/03/573180603.db2.gz PGTXUUAWZIPXAR-YFKPBYRVSA-N 0 0 145.231 0.095 10 0 ACAERN CC[C@H](O)C1=C(OC)[C@@H](C)OC1=O 238305288 573180610 /nfs/dbraw/zinc/18/06/10/573180610.db2.gz QVVZGQLKCIDSPM-RITPCOANSA-N 0 0 186.207 0.603 10 0 ACAERN O=c1ccc2c[nH]c3nc[nH]c(n1)c23 142142432 573180614 /nfs/dbraw/zinc/18/06/14/573180614.db2.gz PJIZOBRVBDTZJY-UHFFFAOYSA-N 0 0 186.174 0.799 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)OCC(C)=O 308295181 573180620 /nfs/dbraw/zinc/18/06/20/573180620.db2.gz JQSOQOZHFXUHDS-XPUUQOCRSA-N 0 0 188.223 0.526 10 0 ACAERN COCCc1nc(C[C@H](C)O)no1 257960783 573181097 /nfs/dbraw/zinc/18/10/97/573181097.db2.gz JHPNMODGHYLCDQ-LURJTMIESA-N 0 0 186.211 0.182 10 0 ACAERN O=C([O-])[C@@]1(CN2CCCC2)CCC[NH2+]1 257961437 573180651 /nfs/dbraw/zinc/18/06/51/573180651.db2.gz GUSIGCXNVQVNHD-JTQLQIEISA-N 0 0 198.266 0.289 10 0 ACAERN C[C@H](CO)Cc1cncnc1 82764768 573180668 /nfs/dbraw/zinc/18/06/68/573180668.db2.gz NCTWPKZCKUIINO-ZETCQYMHSA-N 0 0 152.197 0.648 10 0 ACAERN Oc1ccc2c(c1)[C@H](O)C2 258572266 573180677 /nfs/dbraw/zinc/18/06/77/573180677.db2.gz RQXRTLMUANOBMZ-MRVPVSSYSA-N 0 0 136.150 0.982 10 0 ACAERN NN[C@@H](N)c1ccc2c(c1)CCO2 259359953 573180698 /nfs/dbraw/zinc/18/06/98/573180698.db2.gz KDSIFFQVMSASFI-SECBINFHSA-N 0 0 179.223 0.042 10 0 ACAERN CC[C@](C)(CO)CNC(=O)NOC 308295797 573180700 /nfs/dbraw/zinc/18/07/00/573180700.db2.gz JVTINYDCOHGBGM-QMMMGPOBSA-N 0 0 190.243 0.256 10 0 ACAERN CCn1nc(C(=O)[O-])cc1C[NH2+]C 257961845 573180703 /nfs/dbraw/zinc/18/07/03/573180703.db2.gz ULZDUKYRIQIECC-UHFFFAOYSA-N 0 0 183.211 0.321 10 0 ACAERN COCCc1nc(C[C@@H](C)O)no1 257960788 573180715 /nfs/dbraw/zinc/18/07/15/573180715.db2.gz JHPNMODGHYLCDQ-ZCFIWIBFSA-N 0 0 186.211 0.182 10 0 ACAERN NC(=O)n1nc2ccccc2n1 142104499 573180718 /nfs/dbraw/zinc/18/07/18/573180718.db2.gz MSIIOXCRNTXCNC-UHFFFAOYSA-N 0 0 162.152 0.358 10 0 ACAERN CCOCCCN1CCO[C@H]2C[C@H]21 308295942 573180733 /nfs/dbraw/zinc/18/07/33/573180733.db2.gz VFIBGLOOZGRXCR-ZJUUUORDSA-N 0 0 185.267 0.886 10 0 ACAERN CNC(=S)c1cnc([C@H](C)O)cn1 238305783 573180734 /nfs/dbraw/zinc/18/07/34/573180734.db2.gz QVJKJKMXJDQGJN-YFKPBYRVSA-N 0 0 197.263 0.425 10 0 ACAERN CN1C(=O)Cc2c1ccc(N)c2F 257961858 573180788 /nfs/dbraw/zinc/18/07/88/573180788.db2.gz UNEZQHCOICDRDJ-UHFFFAOYSA-N 0 0 180.182 0.927 10 0 ACAERN CCN1C(=O)CC(C)(C)NC1=O 82770805 573180821 /nfs/dbraw/zinc/18/08/21/573180821.db2.gz JLJOSJMVJCLMIZ-UHFFFAOYSA-N 0 0 170.212 0.727 10 0 ACAERN CC(=O)Nc1c(O)cccc1CO 257961453 573180843 /nfs/dbraw/zinc/18/08/43/573180843.db2.gz GVJOIBLLXTVTCL-UHFFFAOYSA-N 0 0 181.191 0.843 10 0 ACAERN Cc1ccc([C@@](C)([NH3+])C(=O)[O-])c(C)n1 104679600 573180868 /nfs/dbraw/zinc/18/08/68/573180868.db2.gz KKUNZGXUTKATPU-SNVBAGLBSA-N 0 0 194.234 0.957 10 0 ACAERN CN(C)c1nc[n-]c(=O)c1[N+]#N 238306644 573180879 /nfs/dbraw/zinc/18/08/79/573180879.db2.gz QPQWUPPVQMECAK-UHFFFAOYSA-O 0 0 166.164 0.320 10 0 ACAERN O=C1C[C@H]2[C@H](C[C@H](F)[C@@H]2CO)O1 104679203 573180932 /nfs/dbraw/zinc/18/09/32/573180932.db2.gz ZTQAMSZPBUVPSX-JWXFUTCRSA-N 0 0 174.171 0.268 10 0 ACAERN CN(C)CC(=O)c1c(O)cccc1O 104679661 573180938 /nfs/dbraw/zinc/18/09/38/573180938.db2.gz WYXKSOHSKAZRSC-UHFFFAOYSA-N 0 0 195.218 0.842 10 0 ACAERN COC(=O)[C@@H]1C[C@H](F)C[C@H]1CO 257962224 573180984 /nfs/dbraw/zinc/18/09/84/573180984.db2.gz XOAWSLRCJGNJNE-RRKCRQDMSA-N 0 0 176.187 0.516 10 0 ACAERN COC[C@H]1C[NH2+][C@](C)(C(=O)[O-])C1 258238137 573181010 /nfs/dbraw/zinc/18/10/10/573181010.db2.gz PUJMEDAJOUDPQC-SVRRBLITSA-N 0 0 173.212 0.086 10 0 ACAERN COCCN(CCO)C(=O)C(C)C 125823057 573181029 /nfs/dbraw/zinc/18/10/29/573181029.db2.gz FSWXYFATVZMORE-UHFFFAOYSA-N 0 0 189.255 0.110 10 0 ACAERN O=C([O-])c1cc([C@H]2CC[NH2+]2)c[nH]c1=O 104679533 573181099 /nfs/dbraw/zinc/18/10/99/573181099.db2.gz JIWXQMHPARDJEN-SSDOTTSWSA-N 0 0 194.190 0.520 10 0 ACAERN CN1CCC[C@]2(CC[C@@H](C(=O)[O-])[NH2+]2)C1 238306057 573181089 /nfs/dbraw/zinc/18/10/89/573181089.db2.gz VMKPUGGANDNWDT-WPRPVWTQSA-N 0 0 198.266 0.287 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](F)C[C@@H]1CO 257962216 573181114 /nfs/dbraw/zinc/18/11/14/573181114.db2.gz XOAWSLRCJGNJNE-DSYKOEDSSA-N 0 0 176.187 0.516 10 0 ACAERN CC[C@H](C)N(OC)C(=O)CC(N)=O 308295321 573181134 /nfs/dbraw/zinc/18/11/34/573181134.db2.gz JTBZBLHZBVEHOD-LURJTMIESA-N 0 0 188.227 0.050 10 0 ACAERN COC(=O)c1nccn1-c1cc[nH]n1 259360448 573181143 /nfs/dbraw/zinc/18/11/43/573181143.db2.gz GNYYEPNLXSBDRE-UHFFFAOYSA-N 0 0 192.178 0.382 10 0 ACAERN CCOCCCN1CCO[C@@H]2C[C@@H]21 308295941 573181167 /nfs/dbraw/zinc/18/11/67/573181167.db2.gz VFIBGLOOZGRXCR-VHSXEESVSA-N 0 0 185.267 0.886 10 0 ACAERN CNC(=S)[C@H]1C[C@@H]1C(=S)NC 238305026 573181180 /nfs/dbraw/zinc/18/11/80/573181180.db2.gz JPFGGFINNZIDBG-WHFBIAKZSA-N 0 0 188.321 0.716 10 0 ACAERN NN[C@H](N)c1ccc2c(c1)CCO2 259359959 573181182 /nfs/dbraw/zinc/18/11/82/573181182.db2.gz KDSIFFQVMSASFI-VIFPVBQESA-N 0 0 179.223 0.042 10 0 ACAERN CO[C@H](C)CCNC(=O)CCCO 308295213 573181215 /nfs/dbraw/zinc/18/12/15/573181215.db2.gz SWFLWQYGYZBVMA-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CC1(C)CC(=O)N(C2CC2)C(=O)N1 82770815 573181256 /nfs/dbraw/zinc/18/12/56/573181256.db2.gz PADREGWTALVFJW-UHFFFAOYSA-N 0 0 182.223 0.869 10 0 ACAERN CC[C@]1(C)C[C@H](O)OC1=O 238305645 573181264 /nfs/dbraw/zinc/18/12/64/573181264.db2.gz UYZWSWDAHIAQNJ-IYSWYEEDSA-N 0 0 144.170 0.668 10 0 ACAERN O=C([O-])[C@]1(CN2CCCC2)CCC[NH2+]1 257961439 573181325 /nfs/dbraw/zinc/18/13/25/573181325.db2.gz GUSIGCXNVQVNHD-SNVBAGLBSA-N 0 0 198.266 0.289 10 0 ACAERN Cc1nccnc1[C@H](C)NC1COC1 235508574 573181352 /nfs/dbraw/zinc/18/13/52/573181352.db2.gz ODNVSLZQWDFNDJ-QMMMGPOBSA-N 0 0 193.250 0.834 10 0 ACAERN C[N@@H+]1CCC[C@H](/C=C/C(=O)[O-])C1 259355855 573181353 /nfs/dbraw/zinc/18/13/53/573181353.db2.gz PYWNDUUYOYGZBP-WTSVBCDHSA-N 0 0 169.224 0.969 10 0 ACAERN CN1C(=O)C(C)(C)C(=O)[C@@H]2C[C@@H]21 238305040 573181365 /nfs/dbraw/zinc/18/13/65/573181365.db2.gz ACVRGWGIMDYYFW-RITPCOANSA-N 0 0 167.208 0.442 10 0 ACAERN CNC(=O)[C@@H](C)NC(C)=S 238305658 573181369 /nfs/dbraw/zinc/18/13/69/573181369.db2.gz CPIUCNLARWQIIO-SCSAIBSYSA-N 0 0 160.242 0.058 10 0 ACAERN CC[C@@]1(C)C(=O)CC(=O)N1C 238305875 573181411 /nfs/dbraw/zinc/18/14/11/573181411.db2.gz KFIXDYBNSPQWIG-QMMMGPOBSA-N 0 0 155.197 0.586 10 0 ACAERN Cc1nc(N)c2c(n1)CCOCC2 107300393 573181415 /nfs/dbraw/zinc/18/14/15/573181415.db2.gz QRMJDRIGRHVKHK-UHFFFAOYSA-N 0 0 179.223 0.482 10 0 ACAERN CCOC[C@@H](C(C)C)n1cnc(N)n1 387531460 573181419 /nfs/dbraw/zinc/18/14/19/573181419.db2.gz MKUOPTFTADBAHG-QMMMGPOBSA-N 0 0 198.270 0.924 10 0 ACAERN CC[C@H](C)C(=O)OCCCC(N)=O 308294696 573181436 /nfs/dbraw/zinc/18/14/36/573181436.db2.gz JLORKHKKGVXKTJ-ZETCQYMHSA-N 0 0 187.239 0.841 10 0 ACAERN C[N@@H+]1CCCn2cccc2[C@@H]1C(=O)[O-] 238306642 573181451 /nfs/dbraw/zinc/18/14/51/573181451.db2.gz OFUJZUUDXLCQMK-SECBINFHSA-N 0 0 194.234 0.949 10 0 ACAERN CCCC(=O)N(CCO)CCOC 125822549 573181465 /nfs/dbraw/zinc/18/14/65/573181465.db2.gz OTQRNLCFZUGLBV-UHFFFAOYSA-N 0 0 189.255 0.254 10 0 ACAERN CC[C@H](O)C1=C[C@@H](C)OC1=O 238305526 573181519 /nfs/dbraw/zinc/18/15/19/573181519.db2.gz LGGKLXWDIBAEFJ-VDTYLAMSSA-N 0 0 156.181 0.629 10 0 ACAERN CNC(=S)c1ccc(O)cc1O 238305564 573181528 /nfs/dbraw/zinc/18/15/28/573181528.db2.gz PBAGDQKVNXORSF-UHFFFAOYSA-N 0 0 183.232 0.993 10 0 ACAERN Nc1cnoc1C[C@H]1CCCO1 259360342 573181554 /nfs/dbraw/zinc/18/15/54/573181554.db2.gz UWQPUSQDKFKPEQ-ZCFIWIBFSA-N 0 0 168.196 0.978 10 0 ACAERN CC[C@H](C)[C@H](CO)NC(=O)NOC 308295760 573181599 /nfs/dbraw/zinc/18/15/99/573181599.db2.gz JVHMEYGOWJFRFM-BQBZGAKWSA-N 0 0 190.243 0.254 10 0 ACAERN C/C=C(\C)C(=O)N[C@@H]1[C@H]2COC[C@H]21 308295893 573181653 /nfs/dbraw/zinc/18/16/53/573181653.db2.gz JYCGEBNCTFZCGO-CNSKZANRSA-N 0 0 181.235 0.714 10 0 ACAERN CC[NH2+]Cc1cnc(C(=O)[O-])cn1 257962122 573181679 /nfs/dbraw/zinc/18/16/79/573181679.db2.gz XLBMATQYLVYRBI-UHFFFAOYSA-N 0 0 181.195 0.284 10 0 ACAERN CNC(=S)[C@H]1C[C@H]1C(=S)NC 238305046 573181748 /nfs/dbraw/zinc/18/17/48/573181748.db2.gz JPFGGFINNZIDBG-SYDPRGILSA-N 0 0 188.321 0.716 10 0 ACAERN C[C@H](NC1COC1)c1ccnn1C 235508513 573181758 /nfs/dbraw/zinc/18/17/58/573181758.db2.gz XYJYHGKMTSAKCM-ZETCQYMHSA-N 0 0 181.239 0.470 10 0 ACAERN CNC(=S)c1cnc([C@@H](C)O)cn1 238305777 573181761 /nfs/dbraw/zinc/18/17/61/573181761.db2.gz QVJKJKMXJDQGJN-RXMQYKEDSA-N 0 0 197.263 0.425 10 0 ACAERN CC[C@@](C)(CO)CNC(=O)NOC 308295793 573181790 /nfs/dbraw/zinc/18/17/90/573181790.db2.gz JVTINYDCOHGBGM-MRVPVSSYSA-N 0 0 190.243 0.256 10 0 ACAERN CO[C@H](C)CCN1C[C@@H](O)CC1=O 308294841 573181804 /nfs/dbraw/zinc/18/18/04/573181804.db2.gz RYCSRUTXVTZDHY-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN Cc1cc(N)ccc1C[C@H]([NH3+])C(=O)[O-] 104683497 573181831 /nfs/dbraw/zinc/18/18/31/573181831.db2.gz NTJIKYSOUNWZSL-VIFPVBQESA-N 0 0 194.234 0.532 10 0 ACAERN C[C@H](O)CN1C(=O)CC(C)(C)N1C 257961111 573182683 /nfs/dbraw/zinc/18/26/83/573182683.db2.gz XKNIIFJGZJLARY-ZETCQYMHSA-N 0 0 186.255 0.225 10 0 ACAERN Nc1cc(C(=O)[O-])c([C@H]2CC[NH2+]2)cn1 104682713 573181865 /nfs/dbraw/zinc/18/18/65/573181865.db2.gz GTNIACQMOWKVPI-SSDOTTSWSA-N 0 0 193.206 0.396 10 0 ACAERN CCCN1C(=O)C[C@@H]([NH3+])[C@@H]1C 259356067 573181868 /nfs/dbraw/zinc/18/18/68/573181868.db2.gz UDHWNOINTKVIKS-NKWVEPMBSA-N 0 0 156.229 0.345 10 0 ACAERN CCO[C@]1(C)SCCO[C@@H]1O 238306665 573181882 /nfs/dbraw/zinc/18/18/82/573181882.db2.gz HCWUTKKKYHKVTK-NKWVEPMBSA-N 0 0 178.253 0.821 10 0 ACAERN Cc1cc(=O)c(-c2cc(N)no2)c[nH]1 235899134 573181886 /nfs/dbraw/zinc/18/18/86/573181886.db2.gz ANOXSPUTQVLGJN-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN COc1cc(C(=O)CN)cc(C)c1O 257960436 573181911 /nfs/dbraw/zinc/18/19/11/573181911.db2.gz BVTDTEZSIUARHP-UHFFFAOYSA-N 0 0 195.218 0.851 10 0 ACAERN CN(C=O)c1ccccc1C(N)=O 238305096 573182416 /nfs/dbraw/zinc/18/24/16/573182416.db2.gz ABTFXCKHBVKZTH-UHFFFAOYSA-N 0 0 178.191 0.378 10 0 ACAERN CC[C@]1(C)NN1CCC(C)=O 238306620 573181948 /nfs/dbraw/zinc/18/19/48/573181948.db2.gz QXJCALGJLQTDKC-HNHGDDPOSA-N 0 0 156.229 0.912 10 0 ACAERN NOC[C@@H](CO)c1ccc(O)cc1 257960748 573181949 /nfs/dbraw/zinc/18/19/49/573181949.db2.gz XHMPIIVITGWXOA-MRVPVSSYSA-N 0 0 183.207 0.358 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](F)C[C@H]1CO 257962221 573181975 /nfs/dbraw/zinc/18/19/75/573181975.db2.gz XOAWSLRCJGNJNE-LYFYHCNISA-N 0 0 176.187 0.516 10 0 ACAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])cc(C)c1N 104683513 573181968 /nfs/dbraw/zinc/18/19/68/573181968.db2.gz MZNDVTPIHCQYNC-SECBINFHSA-N 0 0 194.234 0.970 10 0 ACAERN CC[C@@H](C)N(CC(=O)N(C)C)OC 308294726 573181969 /nfs/dbraw/zinc/18/19/69/573181969.db2.gz JNZPLEQCMHXRLO-MRVPVSSYSA-N 0 0 188.271 0.737 10 0 ACAERN CN1Cc2c(N)nn(C3CC3)c2C1 257962142 573182841 /nfs/dbraw/zinc/18/28/41/573182841.db2.gz XMCKLRBELUTGGJ-UHFFFAOYSA-N 0 0 178.239 0.746 10 0 ACAERN O=C([O-])C[C@H](F)C1CC[NH2+]CC1 257962302 573181993 /nfs/dbraw/zinc/18/19/93/573181993.db2.gz XPIUFNDQHBXFEQ-ZETCQYMHSA-N 0 0 175.203 0.799 10 0 ACAERN COCCCc1ncc(CO)o1 258238052 573182007 /nfs/dbraw/zinc/18/20/07/573182007.db2.gz VYOPZEDCBOJZFW-UHFFFAOYSA-N 0 0 171.196 0.746 10 0 ACAERN CCCN1C(=O)C[C@H]([NH3+])[C@H]1C 259356072 573182021 /nfs/dbraw/zinc/18/20/21/573182021.db2.gz UDHWNOINTKVIKS-RQJHMYQMSA-N 0 0 156.229 0.345 10 0 ACAERN COc1c(O)cccc1CON 257961468 573182081 /nfs/dbraw/zinc/18/20/81/573182081.db2.gz GWCYLKLRSDBFAF-UHFFFAOYSA-N 0 0 169.180 0.791 10 0 ACAERN Cc1cc([C@@](C)([NH3+])C(=O)[O-])ccc1N 104684029 573182084 /nfs/dbraw/zinc/18/20/84/573182084.db2.gz FLRRMTLBNLYDFC-SNVBAGLBSA-N 0 0 194.234 0.836 10 0 ACAERN COC(=O)C[C@@H](CO)C(C)C 258572430 573182112 /nfs/dbraw/zinc/18/21/12/573182112.db2.gz RSKHLZDSOBLJLQ-ZETCQYMHSA-N 0 0 160.213 0.814 10 0 ACAERN O=c1c2c([n-]n1C1CCC1)C[NH2+]C2 257960768 573182132 /nfs/dbraw/zinc/18/21/32/573182132.db2.gz XHNVSFQXRJUBAR-UHFFFAOYSA-N 0 0 179.223 0.917 10 0 ACAERN Cc1ccc(C[C@@H]([NH3+])C(=O)[O-])c(N)c1 104684518 573182149 /nfs/dbraw/zinc/18/21/49/573182149.db2.gz ZIAYHZBNDYJFKK-SECBINFHSA-N 0 0 194.234 0.532 10 0 ACAERN NOCC(F)(F)C1CCOCC1 259603062 573182191 /nfs/dbraw/zinc/18/21/91/573182191.db2.gz DEJLTVAPDOSUGA-UHFFFAOYSA-N 0 0 181.182 0.939 10 0 ACAERN CCOC(=O)c1cc(C)n(C)c(=O)c1 260458366 573182638 /nfs/dbraw/zinc/18/26/38/573182638.db2.gz FJFMRZCAEZPLHW-UHFFFAOYSA-N 0 0 195.218 0.870 10 0 ACAERN [NH3+][C@@H](CO)c1cc([O-])ccc1C=O 257961611 573182213 /nfs/dbraw/zinc/18/22/13/573182213.db2.gz GZXMWOXVEUVYAQ-VIFPVBQESA-N 0 0 181.191 0.197 10 0 ACAERN COC(=O)[C@@H]1C[C@H](F)C[C@@H]1CO 257962219 573182228 /nfs/dbraw/zinc/18/22/28/573182228.db2.gz XOAWSLRCJGNJNE-FSDSQADBSA-N 0 0 176.187 0.516 10 0 ACAERN CSCC[C@@H](C[NH3+])C(=O)[O-] 104683066 573182253 /nfs/dbraw/zinc/18/22/53/573182253.db2.gz QNMCQXHZGPOKQR-YFKPBYRVSA-N 0 0 163.242 0.399 10 0 ACAERN CS/C=C\C(=O)N[C@@H]1[C@H]2COC[C@H]21 308296125 573182644 /nfs/dbraw/zinc/18/26/44/573182644.db2.gz IERWWXNMVADRHQ-IYJLGBBZSA-N 0 0 199.275 0.624 10 0 ACAERN CC[C@H](CO)C(=O)OCCCOC 308296344 573182328 /nfs/dbraw/zinc/18/23/28/573182328.db2.gz KDCJRICSYIGIEY-MRVPVSSYSA-N 0 0 190.239 0.585 10 0 ACAERN Nc1ccc2c(c1O)OCCC2=O 104684276 573182345 /nfs/dbraw/zinc/18/23/45/573182345.db2.gz MTUYASNZTLBIAZ-UHFFFAOYSA-N 0 0 179.175 0.940 10 0 ACAERN Nc1ccc2c(c1C(=O)[O-])CC[C@@H]2[NH3+] 104683843 573182357 /nfs/dbraw/zinc/18/23/57/573182357.db2.gz JLYWGIBVVZTIDW-ZETCQYMHSA-N 0 0 192.218 0.913 10 0 ACAERN OCC1(C2(C3CCC3)COC2)COC1 259358276 573182387 /nfs/dbraw/zinc/18/23/87/573182387.db2.gz UNKAVDWHDKAXNV-UHFFFAOYSA-N 0 0 198.262 0.812 10 0 ACAERN Cc1ccc(C(=O)[O-])c([C@@H]([NH3+])CO)c1 104682905 573182421 /nfs/dbraw/zinc/18/24/21/573182421.db2.gz SVAIUTJZARBTLJ-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN COC(=O)[C@H](F)[C@@H]1CCOC1 258572362 573182452 /nfs/dbraw/zinc/18/24/52/573182452.db2.gz RSHDOWAUKJSHAZ-PHDIDXHHSA-N 0 0 162.160 0.534 10 0 ACAERN [NH3+]C1(Cc2n[nH]c(=O)[n-]2)CCCCC1 82770892 573182460 /nfs/dbraw/zinc/18/24/60/573182460.db2.gz GPHHUTWAJWBIEH-UHFFFAOYSA-N 0 0 196.254 0.302 10 0 ACAERN [NH3+]C1(CCc2nc(=O)o[n-]2)CC1 258485957 573182477 /nfs/dbraw/zinc/18/24/77/573182477.db2.gz JPPRKFSHDMOHDH-UHFFFAOYSA-N 0 0 169.184 0.199 10 0 ACAERN CCC/C=C/C(=O)N1CC[C@@H](O)C1 308294304 573182478 /nfs/dbraw/zinc/18/24/78/573182478.db2.gz JFBNRFCMHXDWTP-XNPJLODASA-N 0 0 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/nfs/dbraw/zinc/18/50/50/573185050.db2.gz DUPUTQKALWBSNT-FXQIFTODSA-N 0 0 144.214 0.918 10 0 ACAERN Cc1cc(N)ccc1C[C@@H]([NH3+])C(=O)[O-] 104683499 573185059 /nfs/dbraw/zinc/18/50/59/573185059.db2.gz NTJIKYSOUNWZSL-SECBINFHSA-N 0 0 194.234 0.532 10 0 ACAERN CC(C)OCCN1CCO[C@@H]2C[C@@H]21 308296002 573185061 /nfs/dbraw/zinc/18/50/61/573185061.db2.gz VQLITDVYXLYASF-VHSXEESVSA-N 0 0 185.267 0.885 10 0 ACAERN NC(=O)C1(c2cccs2)COC1 258573339 573185107 /nfs/dbraw/zinc/18/51/07/573185107.db2.gz NPFWJEXAPYHDRI-UHFFFAOYSA-N 0 0 183.232 0.501 10 0 ACAERN C[C@@H]1Cc2ocnc2C(=O)N1 257961461 573185126 /nfs/dbraw/zinc/18/51/26/573185126.db2.gz GVUIZEZNHPGQIN-SCSAIBSYSA-N 0 0 152.153 0.349 10 0 ACAERN CC[C@H](C)N(CC(=O)N(C)C)OC 308294727 573185130 /nfs/dbraw/zinc/18/51/30/573185130.db2.gz JNZPLEQCMHXRLO-QMMMGPOBSA-N 0 0 188.271 0.737 10 0 ACAERN CCC1(CCNN)COC1 257961583 573185148 /nfs/dbraw/zinc/18/51/48/573185148.db2.gz GZCIOOWOYPKVGU-UHFFFAOYSA-N 0 0 144.218 0.266 10 0 ACAERN 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196.206 0.950 10 0 ACAERN CC(C)S[C@@H](C[NH3+])C(=O)[O-] 82776254 573190377 /nfs/dbraw/zinc/19/03/77/573190377.db2.gz XKGLPCQHXNXQLV-YFKPBYRVSA-N 0 0 163.242 0.540 10 0 ACAERN CC[C@@]1(C(C)C)C(=O)NC(=O)N=C1N 238301474 573190378 /nfs/dbraw/zinc/19/03/78/573190378.db2.gz ONAZMJGOSGQJID-VIFPVBQESA-N 0 0 197.238 0.646 10 0 ACAERN CCS[C@H](CC[NH3+])C(=O)[O-] 82776127 573190414 /nfs/dbraw/zinc/19/04/14/573190414.db2.gz WXXLEHLHGJMILK-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN C[C@H](NO)c1ccnn1C 235512464 573190425 /nfs/dbraw/zinc/19/04/25/573190425.db2.gz NTEBGRNJNLGSHG-YFKPBYRVSA-N 0 0 141.174 0.460 10 0 ACAERN Cc1ccc2n1CCC(=O)NC2 142188603 573190426 /nfs/dbraw/zinc/19/04/26/573190426.db2.gz BAAFEPOCZORNNI-UHFFFAOYSA-N 0 0 164.208 0.816 10 0 ACAERN CO[C@@H]1NC(=O)O[C@H]1C 104692291 573190430 /nfs/dbraw/zinc/19/04/30/573190430.db2.gz GNZHLRJPEHPTKQ-IMJSIDKUSA-N 0 0 131.131 0.087 10 0 ACAERN CCNC(=O)[C@H]1CC(Cl)=NN1C 222654557 573190452 /nfs/dbraw/zinc/19/04/52/573190452.db2.gz DKMOVPYFXBHCGW-RXMQYKEDSA-N 0 0 189.646 0.379 10 0 ACAERN Cc1ncn([C@@H](C[NH3+])C(=O)[O-])c1C 82775868 573190458 /nfs/dbraw/zinc/19/04/58/573190458.db2.gz UVTNBYICQCCSSZ-ZETCQYMHSA-N 0 0 183.211 0.084 10 0 ACAERN CCc1cnc(N(C)CCCO)nc1 259360856 573190472 /nfs/dbraw/zinc/19/04/72/573190472.db2.gz IPBCOTWDWWVVSK-UHFFFAOYSA-N 0 0 195.266 0.858 10 0 ACAERN CCCNC(=O)N[C@H](C)[C@H](C)CO 125838476 573190483 /nfs/dbraw/zinc/19/04/83/573190483.db2.gz IMPVMZMVPSYROI-HTQZYQBOSA-N 0 0 188.271 0.713 10 0 ACAERN CC[C@H](O)[C@@H]1CCC(=O)N1 104692250 573190485 /nfs/dbraw/zinc/19/04/85/573190485.db2.gz FMDVKFLOBJUEFH-WDSKDSINSA-N 0 0 143.186 0.036 10 0 ACAERN Cc1cccc([C@H]2NCCN2C)n1 238301486 573190530 /nfs/dbraw/zinc/19/05/30/573190530.db2.gz ZBNGEPOSSNHZDX-JTQLQIEISA-N 0 0 177.251 0.924 10 0 ACAERN CCC/C=C1\CNC1=O 104690571 573190552 /nfs/dbraw/zinc/19/05/52/573190552.db2.gz KYRBRFXZKFKSKE-GQCTYLIASA-N 0 0 125.171 0.843 10 0 ACAERN OCCc1cc(O)cc2c1OCO2 257962640 573190618 /nfs/dbraw/zinc/19/06/18/573190618.db2.gz BYQAWXLVPHNRQJ-UHFFFAOYSA-N 0 0 182.175 0.656 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])n1cc(Cl)cn1 82775826 573190639 /nfs/dbraw/zinc/19/06/39/573190639.db2.gz PLWULQZIYDUHSU-YFKPBYRVSA-N 0 0 189.602 0.121 10 0 ACAERN CN1C(=O)c2ccccc2C[C@H]1CO 238302194 573190648 /nfs/dbraw/zinc/19/06/48/573190648.db2.gz KIXXQRTTYSTPHT-VIFPVBQESA-N 0 0 191.230 0.676 10 0 ACAERN CC[C@@]1(C(N)=O)CC=C(C(N)=O)CC1 238301544 573190653 /nfs/dbraw/zinc/19/06/53/573190653.db2.gz YPWLFOLZSIPSCT-SNVBAGLBSA-N 0 0 196.250 0.464 10 0 ACAERN CO[C@@H](C)[C@@H](O)C(=O)NC(C)(C)C 308298193 573190754 /nfs/dbraw/zinc/19/07/54/573190754.db2.gz YIRONONOFGCJBN-NKWVEPMBSA-N 0 0 189.255 0.297 10 0 ACAERN S=C1NCC=CCN1 104691423 573190776 /nfs/dbraw/zinc/19/07/76/573190776.db2.gz QOWFPWZEGSLQRM-UHFFFAOYSA-N 0 0 128.200 0.020 10 0 ACAERN CCON[C@H]1CCN(C2CC2)C1=O 308298318 573190808 /nfs/dbraw/zinc/19/08/08/573190808.db2.gz JCXZTBDHJOAPQS-QMMMGPOBSA-N 0 0 184.239 0.291 10 0 ACAERN Cc1coc([C@H](F)C[NH3+])n1 259361730 573190817 /nfs/dbraw/zinc/19/08/17/573190817.db2.gz QBXFJTFHSXGBKR-RXMQYKEDSA-N 0 0 144.149 0.952 10 0 ACAERN CCCC(=O)CC(=O)NC 104691353 573190845 /nfs/dbraw/zinc/19/08/45/573190845.db2.gz HNVLCZWPWYAMCO-UHFFFAOYSA-N 0 0 143.186 0.492 10 0 ACAERN C[C@@H]([NH3+])Cc1ncc(C(=O)[O-])o1 258486133 573190855 /nfs/dbraw/zinc/19/08/55/573190855.db2.gz JREKUERKVJKKKP-SCSAIBSYSA-N 0 0 170.168 0.263 10 0 ACAERN C[C@H]([NH3+])Cc1ncc(C(=O)[O-])o1 258486130 573190864 /nfs/dbraw/zinc/19/08/64/573190864.db2.gz JREKUERKVJKKKP-BYPYZUCNSA-N 0 0 170.168 0.263 10 0 ACAERN CCOC[C@H]1CC[C@H](O)CO1 142119582 573190873 /nfs/dbraw/zinc/19/08/73/573190873.db2.gz SUBIOVFSYUKBCX-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN CC1(c2cccc(CO)n2)OCCO1 115376731 573190887 /nfs/dbraw/zinc/19/08/87/573190887.db2.gz BOTOVDMSHKPGBP-UHFFFAOYSA-N 0 0 195.218 0.793 10 0 ACAERN CCOC(=S)NC(=O)N(C)C 238301663 573190889 /nfs/dbraw/zinc/19/08/89/573190889.db2.gz SVBSEKNWWAFAEN-UHFFFAOYSA-N 0 0 176.241 0.579 10 0 ACAERN C[C@@H](CO)C[C@H](C[NH3+])CC(=O)[O-] 78322619 573190896 /nfs/dbraw/zinc/19/08/96/573190896.db2.gz OJKUJPIRCGOCSG-RQJHMYQMSA-N 0 0 175.228 0.055 10 0 in-vitro ACAERN CC[C@H](C(N)=O)n1cnc(C2CC2)n1 308514874 573190900 /nfs/dbraw/zinc/19/09/00/573190900.db2.gz UQFSJCBOCKEAIT-SSDOTTSWSA-N 0 0 194.238 0.592 10 0 ACAERN CC[C@@](C)(O)CNC(=O)[C@H]1CCO1 308299325 573190904 /nfs/dbraw/zinc/19/09/04/573190904.db2.gz LBZSKNQELDVIQY-VXNVDRBHSA-N 0 0 187.239 0.053 10 0 ACAERN O=C1NCc2occc21 104691644 573190930 /nfs/dbraw/zinc/19/09/30/573190930.db2.gz YGCWQYOIPFWXLF-UHFFFAOYSA-N 0 0 123.111 0.523 10 0 ACAERN Cn1nnc2ccc(CCCO)cc21 257962726 573190931 /nfs/dbraw/zinc/19/09/31/573190931.db2.gz CABYZUQTGMFVOF-UHFFFAOYSA-N 0 0 191.234 0.893 10 0 ACAERN C=C=CC[C@H]1CC(=O)N1 104691170 573190953 /nfs/dbraw/zinc/19/09/53/573190953.db2.gz YPSBSYZJNPDTOX-LURJTMIESA-N 0 0 123.155 0.606 10 0 ACAERN CC[C@@H](O)[C@@H]1CCC(=O)N1 104692253 573190960 /nfs/dbraw/zinc/19/09/60/573190960.db2.gz FMDVKFLOBJUEFH-NTSWFWBYSA-N 0 0 143.186 0.036 10 0 ACAERN O=C1CC2=C(CCC2)NN1 259361820 573190965 /nfs/dbraw/zinc/19/09/65/573190965.db2.gz QDFPYRKNAPAKBU-UHFFFAOYSA-N 0 0 138.170 0.449 10 0 ACAERN CO[C@H]1NC(=O)O[C@H]1C 104692296 573190985 /nfs/dbraw/zinc/19/09/85/573190985.db2.gz GNZHLRJPEHPTKQ-IUYQGCFVSA-N 0 0 131.131 0.087 10 0 ACAERN CC[C@@H]1CNC(=O)[C@@H]1C 104691324 573190991 /nfs/dbraw/zinc/19/09/91/573190991.db2.gz ZTUQRWBHHATQHD-PHDIDXHHSA-N 0 0 127.187 0.779 10 0 ACAERN COCCOCCO[C@@H](C)C(C)=O 125847394 573191007 /nfs/dbraw/zinc/19/10/07/573191007.db2.gz VJCZQUHJYMUWJQ-VIFPVBQESA-N 0 0 190.239 0.644 10 0 ACAERN Cc1cc(C)n([C@@H](C[NH3+])C(=O)[O-])n1 82775806 573191061 /nfs/dbraw/zinc/19/10/61/573191061.db2.gz HZRANHJVCLJUCI-ZETCQYMHSA-N 0 0 183.211 0.084 10 0 ACAERN C[C@@H]1C[C@H](NC=O)C=CO1 104690291 573191066 /nfs/dbraw/zinc/19/10/66/573191066.db2.gz WTKKACIEJLZTEY-RNFRBKRXSA-N 0 0 141.170 0.424 10 0 ACAERN O=C([O-])[C@@H](O)C[NH2+][C@@H]1[C@H]2CCCC[C@H]21 308515028 573191102 /nfs/dbraw/zinc/19/11/02/573191102.db2.gz MIVNHYXNHWAKBL-UYXSQOIJSA-N 0 0 199.250 0.210 10 0 ACAERN CNC(=O)Oc1ccc(Cl)nn1 238301458 573191105 /nfs/dbraw/zinc/19/11/05/573191105.db2.gz NVINWXVLHPIZCS-UHFFFAOYSA-N 0 0 187.586 0.848 10 0 ACAERN CN/C=C1/CCCO1 104691638 573191133 /nfs/dbraw/zinc/19/11/33/573191133.db2.gz OTZCPNHNIYTILF-WAYWQWQTSA-N 0 0 113.160 0.858 10 0 ACAERN Nc1nc(N)c(Cl)s1 219223926 573191140 /nfs/dbraw/zinc/19/11/40/573191140.db2.gz FEPIYWVWJRGLLV-UHFFFAOYSA-N 0 0 149.606 0.961 10 0 ACAERN Cc1cnc(NC=O)cn1 104690058 573191143 /nfs/dbraw/zinc/19/11/43/573191143.db2.gz JDOGBTHTAKZZDG-UHFFFAOYSA-N 0 0 137.142 0.353 10 0 ACAERN C/C=C/[C@@H]1NC(=O)N[C@@H]1C 104691005 573191215 /nfs/dbraw/zinc/19/12/15/573191215.db2.gz JQCLAKNPXNHMSM-ZRKSVAJOSA-N 0 0 140.186 0.632 10 0 ACAERN COC1=CNCC(OC)=C1 104691273 573191237 /nfs/dbraw/zinc/19/12/37/573191237.db2.gz VEZZPKOKMYMXCX-UHFFFAOYSA-N 0 0 141.170 0.608 10 0 ACAERN CC(=O)c1coc(CO)n1 115377107 573191256 /nfs/dbraw/zinc/19/12/56/573191256.db2.gz ARSFIVKEXSOWSY-UHFFFAOYSA-N 0 0 141.126 0.370 10 0 ACAERN CC[C@@]1(C(N)=O)CC[C@H](C)O1 238306566 573191258 /nfs/dbraw/zinc/19/12/58/573191258.db2.gz BQTJFVNHTHATPV-XPUUQOCRSA-N 0 0 157.213 0.819 10 0 ACAERN C=C=C1C(=O)N[C@H]1C 104690051 573191270 /nfs/dbraw/zinc/19/12/70/573191270.db2.gz BFPRUXKXXDNDBE-BYPYZUCNSA-N 0 0 109.128 0.216 10 0 ACAERN CN1CCN[C@H]1c1ccccn1 238301673 573191281 /nfs/dbraw/zinc/19/12/81/573191281.db2.gz KMYILVBBCXGHHG-SECBINFHSA-N 0 0 163.224 0.615 10 0 ACAERN CO[C@H](C)[C@H]1C(=O)N[C@H]1C 104689964 573191301 /nfs/dbraw/zinc/19/13/01/573191301.db2.gz XZWFJGADIMIDRS-JKUQZMGJSA-N 0 0 143.186 0.156 10 0 ACAERN Cc1coc([C@@H](F)C[NH3+])n1 259361733 573191319 /nfs/dbraw/zinc/19/13/19/573191319.db2.gz QBXFJTFHSXGBKR-YFKPBYRVSA-N 0 0 144.149 0.952 10 0 ACAERN [NH3+][C@@H](c1ccc[nH]1)C1(C(=O)[O-])COC1 259362604 573191344 /nfs/dbraw/zinc/19/13/44/573191344.db2.gz KGXXKCUJMGFDDX-ZETCQYMHSA-N 0 0 196.206 0.116 10 0 ACAERN CC1(C)[C@H](CO)OC(=O)N1Cl 142118970 573191373 /nfs/dbraw/zinc/19/13/73/573191373.db2.gz UZSSTEZNHQFDQL-BYPYZUCNSA-N 0 0 179.603 0.732 10 0 ACAERN CCCNc1n[nH]c(C)n1 104688645 573191401 /nfs/dbraw/zinc/19/14/01/573191401.db2.gz XXKSJXOMTNCAIW-UHFFFAOYSA-N 0 0 140.190 0.935 10 0 ACAERN CNC(=O)Oc1ccc(SC)nn1 238301656 573191409 /nfs/dbraw/zinc/19/14/09/573191409.db2.gz SLKDCXPZFABRPG-UHFFFAOYSA-N 0 0 199.235 0.917 10 0 ACAERN C=Cn1cc[nH]c1=O 104690601 573191422 /nfs/dbraw/zinc/19/14/22/573191422.db2.gz LITSFUAQSGPXMJ-UHFFFAOYSA-N 0 0 110.116 0.277 10 0 ACAERN CC[C@]1(C(N)=O)CC[C@@H](C)O1 238301570 573191426 /nfs/dbraw/zinc/19/14/26/573191426.db2.gz BQTJFVNHTHATPV-HTRCEHHLSA-N 0 0 157.213 0.819 10 0 ACAERN C[C@H](O)c1ccno1 142260560 573191437 /nfs/dbraw/zinc/19/14/37/573191437.db2.gz YPRGZMXHEJCZEC-BYPYZUCNSA-N 0 0 113.116 0.728 10 0 ACAERN CCC(C)(C)[N@H+](C)CC(=O)[N-]OC 308302106 573191451 /nfs/dbraw/zinc/19/14/51/573191451.db2.gz MKFGNDSSDCHXSG-UHFFFAOYSA-N 0 0 188.271 0.784 10 0 ACAERN 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/nfs/dbraw/zinc/19/21/99/573192199.db2.gz JQCLAKNPXNHMSM-WFYOFFIASA-N 0 0 140.186 0.632 10 0 ACAERN CC[C@@H]1CC(=O)NCCC[NH2+]1 238301189 573192212 /nfs/dbraw/zinc/19/22/12/573192212.db2.gz XAPKIVDVNSIXEL-SSDOTTSWSA-N 0 0 156.229 0.265 10 0 ACAERN CCCN1CC[C@@H]([NH2+]CC(=O)[O-])C1 258572923 573192213 /nfs/dbraw/zinc/19/22/13/573192213.db2.gz LLDLERUULYYYOS-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN CC[C@@H](C)C[C@H](NN)c1nnnn1C 687946136 573192518 /nfs/dbraw/zinc/19/25/18/573192518.db2.gz AYWHIKYJBXVKAD-RQJHMYQMSA-N 0 0 198.274 0.151 10 0 ACAERN Cn1nnnc1[C@@]1(C)CCC[C@]1(C)O 687946137 573192232 /nfs/dbraw/zinc/19/22/32/573192232.db2.gz AZHFEJFPHVOZBV-BDAKNGLRSA-N 0 0 196.254 0.403 10 0 ACAERN C[NH+](C)CC/C=C/C(=O)[O-] 104687645 573192243 /nfs/dbraw/zinc/19/22/43/573192243.db2.gz TTXIQYHBQWQYHJ-HWKANZROSA-N 0 0 143.186 0.579 10 0 ACAERN O=C1[C@H](O)CCN1Cc1cccnc1 259363021 573192255 /nfs/dbraw/zinc/19/22/55/573192255.db2.gz KJGUAYZVIAWCDN-SECBINFHSA-N 0 0 192.218 0.175 10 0 ACAERN CC[C@H](O)C(=O)OCCCCOC 308301187 573192287 /nfs/dbraw/zinc/19/22/87/573192287.db2.gz MBTYMMIQSDBKQK-QMMMGPOBSA-N 0 0 190.239 0.727 10 0 ACAERN CC[C@]1(C(=O)OC)C[NH2+]CCS1 238301081 573192292 /nfs/dbraw/zinc/19/22/92/573192292.db2.gz RXUDXWZTGSMDHX-MRVPVSSYSA-N 0 0 189.280 0.645 10 0 ACAERN C[C@H]1CC(=O)NC[C@@H]1C 104691515 573192297 /nfs/dbraw/zinc/19/22/97/573192297.db2.gz YYYQYOANTLJRGZ-WDSKDSINSA-N 0 0 127.187 0.779 10 0 ACAERN C[NH2+][C@@H](O)c1ccc(OC)cc1OC 259362113 573192302 /nfs/dbraw/zinc/19/23/02/573192302.db2.gz LCKAMSIKWKQETD-JTQLQIEISA-N 0 0 197.234 0.914 10 0 ACAERN CCCNC(=O)N[C@H](CC)CCO 125849371 573192319 /nfs/dbraw/zinc/19/23/19/573192319.db2.gz GSQZDCOXWTXUJN-MRVPVSSYSA-N 0 0 188.271 0.857 10 0 ACAERN O=C1N[C@@H]2CC=C[C@H]12 104691191 573192323 /nfs/dbraw/zinc/19/23/23/573192323.db2.gz HKHFWDYFHFHYEU-CRCLSJGQSA-N 0 0 109.128 0.061 10 0 ACAERN COC(=O)c1cc(C)nc2cncn12 142220601 573192331 /nfs/dbraw/zinc/19/23/31/573192331.db2.gz NRRHYSHILHFGGF-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN NC(=O)c1c(N)cnc2ccccc12 142193799 573192362 /nfs/dbraw/zinc/19/23/62/573192362.db2.gz JFFFPYKPUYTMEN-UHFFFAOYSA-N 0 0 187.202 0.916 10 0 ACAERN CN1C(=O)C2(CCCCC2)N[C@H]1O 238302335 573192401 /nfs/dbraw/zinc/19/24/01/573192401.db2.gz IUQGWJHZUWYLEM-MRVPVSSYSA-N 0 0 184.239 0.027 10 0 ACAERN Cc1nonc1CNCCC(C)(C)O 308515463 573192406 /nfs/dbraw/zinc/19/24/06/573192406.db2.gz UWTQFKRFSRDCMN-UHFFFAOYSA-N 0 0 199.254 0.629 10 0 ACAERN O=C1N[C@H]2CC=C[C@@H]12 104691193 573192412 /nfs/dbraw/zinc/19/24/12/573192412.db2.gz HKHFWDYFHFHYEU-UHNVWZDZSA-N 0 0 109.128 0.061 10 0 ACAERN [NH3+][C@H](c1ccc[nH]1)C1(C(=O)[O-])COC1 259362602 573192438 /nfs/dbraw/zinc/19/24/38/573192438.db2.gz KGXXKCUJMGFDDX-SSDOTTSWSA-N 0 0 196.206 0.116 10 0 ACAERN CC1(N2CCNCC2=O)CCCC1 82785742 573192460 /nfs/dbraw/zinc/19/24/60/573192460.db2.gz DIBNEZZQRYDGGS-UHFFFAOYSA-N 0 0 182.267 0.751 10 0 ACAERN C/C=C\C(=O)N1CC[C@@](F)(CO)C1 308302558 573192531 /nfs/dbraw/zinc/19/25/31/573192531.db2.gz MRMHRWUFEWMCRT-XADBCAIWSA-N 0 0 187.214 0.495 10 0 ACAERN CC[C@H](C)[C@H](C(C)=O)C(N)=O 238302401 573192485 /nfs/dbraw/zinc/19/24/85/573192485.db2.gz SDCBNWSXMYIJOG-CAHLUQPWSA-N 0 0 157.213 0.723 10 0 ACAERN Nc1ccc(CO)c(CCO)c1 142269858 573194650 /nfs/dbraw/zinc/19/46/50/573194650.db2.gz POXYSHFMRRORKX-UHFFFAOYSA-N 0 0 167.208 0.296 10 0 ACAERN OC[C@@H]1CO[C@@H](C[C@H]2CCOC2)O1 259366424 573194651 /nfs/dbraw/zinc/19/46/51/573194651.db2.gz VDWJPIDUXHDFHS-IWSPIJDZSA-N 0 0 188.223 0.147 10 0 ACAERN C=CNC(=O)c1ccncc1 104692874 573193151 /nfs/dbraw/zinc/19/31/51/573193151.db2.gz GYEJUFFWNGWMLW-UHFFFAOYSA-N 0 0 148.165 0.955 10 0 ACAERN C[C@@H]1CCCCN(N)C1 220384822 573193166 /nfs/dbraw/zinc/19/31/66/573193166.db2.gz NSDVEGDZBXFLBZ-SSDOTTSWSA-N 0 0 128.219 0.982 10 0 ACAERN CC[C@@H]1CC(=O)CC(=O)C[C@@H]1O 238300730 573193193 /nfs/dbraw/zinc/19/31/93/573193193.db2.gz RPXSIPMAWABXMC-MUWHJKNJSA-N 0 0 170.208 0.696 10 0 ACAERN CN[C@H]1CCSC1=O 104695094 573193200 /nfs/dbraw/zinc/19/32/00/573193200.db2.gz QDGBSTOOWMEQQB-BYPYZUCNSA-N 0 0 131.200 0.238 10 0 ACAERN CCOC(=S)NC(=O)CC 238301637 573193208 /nfs/dbraw/zinc/19/32/08/573193208.db2.gz FEAYFLJWVZASPQ-UHFFFAOYSA-N 0 0 161.226 0.834 10 0 ACAERN C=COC(=O)NCCCO 104694573 573193225 /nfs/dbraw/zinc/19/32/25/573193225.db2.gz LRVBCMCYSUOQRR-UHFFFAOYSA-N 0 0 145.158 0.239 10 0 ACAERN Cn1nc(N)nc1-c1ccncc1 142129024 573193231 /nfs/dbraw/zinc/19/32/31/573193231.db2.gz HTFAEHZQDNKXOE-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC[C@@H]1CC(=O)[C@@]1(C)O 238302183 573193267 /nfs/dbraw/zinc/19/32/67/573193267.db2.gz VGRDSZGYUWMMHF-VDTYLAMSSA-N 0 0 128.171 0.736 10 0 ACAERN CCCC(=O)O[C@H](C)CNC(C)=O 308300892 573193284 /nfs/dbraw/zinc/19/32/84/573193284.db2.gz LVNBATGGKKBIEP-SSDOTTSWSA-N 0 0 187.239 0.854 10 0 ACAERN CN1CCNc2nc(CO)ccc21 238302075 573193286 /nfs/dbraw/zinc/19/32/86/573193286.db2.gz ARHVKPQVVJTXSB-UHFFFAOYSA-N 0 0 179.223 0.436 10 0 ACAERN CC(=O)CCN1N[C@@H](C)CC1=O 258486155 573193323 /nfs/dbraw/zinc/19/33/23/573193323.db2.gz JRLPSDVGDRSIDZ-LURJTMIESA-N 0 0 170.212 0.091 10 0 ACAERN COCc1nc(CO)c(Cl)n1C 142115499 573193366 /nfs/dbraw/zinc/19/33/66/573193366.db2.gz CQGJEUAHLVHXKY-UHFFFAOYSA-N 0 0 190.630 0.712 10 0 ACAERN CO[C@H](C)CC(=O)OC[C@H](C)CO 308303210 573193379 /nfs/dbraw/zinc/19/33/79/573193379.db2.gz LYORLPSSRADGIO-HTQZYQBOSA-N 0 0 190.239 0.583 10 0 ACAERN CN1C(=O)Oc2ccc(O)cc2[C@H]1O 238302379 573193392 /nfs/dbraw/zinc/19/33/92/573193392.db2.gz IFOKIRNSTHNXOB-MRVPVSSYSA-N 0 0 195.174 0.827 10 0 ACAERN Cn1nnnc1CNCc1ccco1 308516165 573193425 /nfs/dbraw/zinc/19/34/25/573193425.db2.gz NSAHISZHOFHDCI-UHFFFAOYSA-N 0 0 193.210 0.093 10 0 ACAERN OC[C@@H](O)Cc1cccc(O)c1 142132483 573193429 /nfs/dbraw/zinc/19/34/29/573193429.db2.gz YPWRXKAOIVYYIS-VIFPVBQESA-N 0 0 168.192 0.288 10 0 ACAERN Cc1ccc(N2CC[NH2+]CCC2=O)o1 257963392 573193991 /nfs/dbraw/zinc/19/39/91/573193991.db2.gz CXHQLMFUGDQQFH-UHFFFAOYSA-N 0 0 194.234 0.914 10 0 ACAERN CCONCc1nnc(CC)n1C 308305839 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/nfs/dbraw/zinc/20/17/83/573201783.db2.gz RDOYWVBVYTWNFK-UHFFFAOYSA-N 0 0 191.238 0.373 10 0 ACAERN O=Cc1ccn2nccc2n1 258484282 573201294 /nfs/dbraw/zinc/20/12/94/573201294.db2.gz JNGJGNIJQQXKDI-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN C=C=C(C)[C@H]1COC(=O)N1 104697629 573201296 /nfs/dbraw/zinc/20/12/96/573201296.db2.gz PRHNOPCFILRQIA-ZCFIWIBFSA-N 0 0 139.154 0.826 10 0 ACAERN CC[C@H](O)[C@@H](O)c1ccccn1 238311358 573201059 /nfs/dbraw/zinc/20/10/59/573201059.db2.gz CKKMLBIFNAHCDF-IUCAKERBSA-N 0 0 167.208 0.886 10 0 ACAERN COC(=O)C1(C2CCC2)COC1 259370440 573201069 /nfs/dbraw/zinc/20/10/69/573201069.db2.gz VKSAKIOLQPTPQX-UHFFFAOYSA-N 0 0 170.208 0.976 10 0 ACAERN ONCC1(O)CCCCC1 90741837 573201089 /nfs/dbraw/zinc/20/10/89/573201089.db2.gz OYCFZSLPDNEYKN-UHFFFAOYSA-N 0 0 145.202 0.660 10 0 ACAERN NNc1n[nH]c(-c2ccccc2O)n1 104696775 573201101 /nfs/dbraw/zinc/20/11/01/573201101.db2.gz YAFJUPJJOIKZLN-UHFFFAOYSA-N 0 0 191.194 0.463 10 0 ACAERN c1c[nH]c(Cc2cc[nH]n2)n1 104699854 573201147 /nfs/dbraw/zinc/20/11/47/573201147.db2.gz ZAVBVQXYOSIYAC-UHFFFAOYSA-N 0 0 148.169 0.724 10 0 ACAERN COC(=O)NC1=C(C)COC1=O 238311575 573201149 /nfs/dbraw/zinc/20/11/49/573201149.db2.gz IJXIACICWQXNTC-UHFFFAOYSA-N 0 0 171.152 0.173 10 0 ACAERN O=C1CCC[C@H]2C[C@@H]2N1 104697690 573201170 /nfs/dbraw/zinc/20/11/70/573201170.db2.gz ANXZMNQMFHAPRJ-WDSKDSINSA-N 0 0 125.171 0.675 10 0 ACAERN NC(=O)c1cc(CF)on1 257968290 573201173 /nfs/dbraw/zinc/20/11/73/573201173.db2.gz HYQDYJWKHOVPJO-UHFFFAOYSA-N 0 0 144.105 0.243 10 0 ACAERN CCC(=O)N(C)C(=O)NC 104697415 573201177 /nfs/dbraw/zinc/20/11/77/573201177.db2.gz NWSJCLKFSKNLLT-UHFFFAOYSA-N 0 0 144.174 0.194 10 0 ACAERN OCc1cccc(C2(O)CC2)c1O 257969901 573201179 /nfs/dbraw/zinc/20/11/79/573201179.db2.gz IFUMGGZGZMKHQQ-UHFFFAOYSA-N 0 0 180.203 0.866 10 0 ACAERN CNC(=S)/C=C/N(C)C 104698417 573201187 /nfs/dbraw/zinc/20/11/87/573201187.db2.gz BWJRUOMCFHYJPJ-SNAWJCMRSA-N 0 0 144.243 0.609 10 0 ACAERN Nc1cncc2cccn12 257969819 573201208 /nfs/dbraw/zinc/20/12/08/573201208.db2.gz ICOZTSORQPLEEQ-UHFFFAOYSA-N 0 0 133.154 0.917 10 0 ACAERN COC1=NCC=CN1 104696316 573201214 /nfs/dbraw/zinc/20/12/14/573201214.db2.gz OPXUOGJJHRLYAJ-UHFFFAOYSA-N 0 0 112.132 0.106 10 0 ACAERN C/C=C/[C@@H](O)[C@H](CC)CO 238310837 573201222 /nfs/dbraw/zinc/20/12/22/573201222.db2.gz LTYHUSKOBYPZCM-LFHXBRCSSA-N 0 0 144.214 0.942 10 0 ACAERN CCO[C@H]1NC(=O)C=C1C 104700646 573201244 /nfs/dbraw/zinc/20/12/44/573201244.db2.gz KPHGMEGNUFGHTN-SSDOTTSWSA-N 0 0 141.170 0.425 10 0 ACAERN COC(C)(C)[NH2+]CC(=O)[O-] 104699725 573201275 /nfs/dbraw/zinc/20/12/75/573201275.db2.gz YLGJHXOZIXXXDB-UHFFFAOYSA-N 0 0 147.174 0.043 10 0 ACAERN O[C@@H]1OC[C@H]2CC[C@@H]21 90716041 573201293 /nfs/dbraw/zinc/20/12/93/573201293.db2.gz LVXKQWINVSOVOC-NGJCXOISSA-N 0 0 114.144 0.361 10 0 ACAERN Cc1nc(CN[C@@H]2CCOC2)no1 235941472 573201466 /nfs/dbraw/zinc/20/14/66/573201466.db2.gz DSMLUKTZSFYVIX-SSDOTTSWSA-N 0 0 183.211 0.257 10 0 ACAERN C[N@@H+]1C[C@H]2[C@@H](C1)[C@]2(C)C(=O)[O-] 258584730 573201306 /nfs/dbraw/zinc/20/13/06/573201306.db2.gz SSPTXMNXKLNMPV-BDINMYNLSA-N 0 0 155.197 0.269 10 0 ACAERN COc1ccc(CCO)c(O)c1OC 257969012 573201308 /nfs/dbraw/zinc/20/13/08/573201308.db2.gz CQEKWUYDBQYHFE-UHFFFAOYSA-N 0 0 198.218 0.944 10 0 ACAERN CSCCCn1nnc(N)c1C 132071957 573201340 /nfs/dbraw/zinc/20/13/40/573201340.db2.gz TUNNTJOTKZBRLG-UHFFFAOYSA-N 0 0 186.284 0.922 10 0 ACAERN O=CNCC(=O)Oc1ccccc1 238627650 573201349 /nfs/dbraw/zinc/20/13/49/573201349.db2.gz NXESKHQORNELDC-UHFFFAOYSA-N 0 0 179.175 0.338 10 0 ACAERN CC(=O)Oc1cc[nH]c1 104698248 573201350 /nfs/dbraw/zinc/20/13/50/573201350.db2.gz NZIOWGZVOZPKKS-UHFFFAOYSA-N 0 0 125.127 0.940 10 0 ACAERN COC(=O)N=C1N[C@H]2CCCC[C@@H]2N1 238311964 573201352 /nfs/dbraw/zinc/20/13/52/573201352.db2.gz FTKOLCZUGQGIBO-BQBZGAKWSA-N 0 0 197.238 0.613 10 0 ACAERN CCCCN(C)CNN 258584274 573201362 /nfs/dbraw/zinc/20/13/62/573201362.db2.gz FNHKIMPMFRUCET-UHFFFAOYSA-N 0 0 131.223 0.139 10 0 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573204281 /nfs/dbraw/zinc/20/42/81/573204281.db2.gz SYOAJHHDWOKIRX-HTQZYQBOSA-N 0 0 169.224 0.690 10 0 ACAERN COCC(=O)[C@H](OC)C1CC1 132104077 573213513 /nfs/dbraw/zinc/21/35/13/573213513.db2.gz OKQFGONOSQYNQF-MRVPVSSYSA-N 0 0 158.197 0.627 10 0 ACAERN COC(=O)C1=C[C@@H](CO)C=C1 238310773 573204562 /nfs/dbraw/zinc/20/45/62/573204562.db2.gz UGOHTHPFGCJICK-LURJTMIESA-N 0 0 154.165 0.264 10 0 ACAERN CC1(NC(=O)COCCO)CCC1 308310731 573204576 /nfs/dbraw/zinc/20/45/76/573204576.db2.gz RGQRFJDGCULNSX-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN CCc1ccc(N2CC[C@H](O)C2)nn1 259369190 573204587 /nfs/dbraw/zinc/20/45/87/573204587.db2.gz SPDLFRPITAMSGW-VIFPVBQESA-N 0 0 193.250 0.610 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 104703938 573203640 /nfs/dbraw/zinc/20/36/40/573203640.db2.gz DSLSJOQGKAOAJH-GJMOJQLCSA-N 0 0 139.198 0.921 10 0 ACAERN CC[C@@H](NN[C@@H](C)C(N)=O)C(C)C 308307382 573203643 /nfs/dbraw/zinc/20/36/43/573203643.db2.gz PDHVYSMXFGHEIL-JGVFFNPUSA-N 0 0 187.287 0.389 10 0 ACAERN 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C/C=C\CNC1(C(=O)OC)CC1 222877529 573232584 /nfs/dbraw/zinc/23/25/84/573232584.db2.gz PXOANAUSVGLCIU-ARJAWSKDSA-N 0 0 169.224 0.858 10 0 ACAERN CC[C@H]1C[C@H](C(C)=O)OC1=O 238323238 573232626 /nfs/dbraw/zinc/23/26/26/573232626.db2.gz RMYCIHGGUMRFRL-NKWVEPMBSA-N 0 0 156.181 0.917 10 0 ACAERN CNOC[C@H]1CCCCO1 258602347 573232632 /nfs/dbraw/zinc/23/26/32/573232632.db2.gz VBFUIXUCFBIAHK-SSDOTTSWSA-N 0 0 145.202 0.707 10 0 ACAERN CCONCC(=O)N[C@H](C)C1CC1 308313613 573233432 /nfs/dbraw/zinc/23/34/32/573233432.db2.gz UQUZHCRQXJWFOV-SSDOTTSWSA-N 0 0 186.255 0.442 10 0 ACAERN OCCn1cncc1C(F)(F)F 197229093 573233433 /nfs/dbraw/zinc/23/34/33/573233433.db2.gz CMDXCMUTVDFNOV-UHFFFAOYSA-N 0 0 180.129 0.894 10 0 ACAERN CCCCN(CCO)Cc1ncon1 50106121 573232731 /nfs/dbraw/zinc/23/27/31/573232731.db2.gz JZORCIXXDTYWEI-UHFFFAOYSA-N 0 0 199.254 0.664 10 0 ACAERN O[C@@H]1COC[C@H]1Oc1cccnc1 687957119 573232773 /nfs/dbraw/zinc/23/27/73/573232773.db2.gz YHYAGMQBZBFOLY-RKDXNWHRSA-N 0 0 181.191 0.220 10 0 ACAERN 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/nfs/dbraw/zinc/23/32/33/573233233.db2.gz KBMNQTGXTVUQKT-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN C[C@@H](CCO)[C@H]1CCC(=O)NC1=O 215111166 573233254 /nfs/dbraw/zinc/23/32/54/573233254.db2.gz RVLMBJRQJCJDCA-NKWVEPMBSA-N 0 0 185.223 0.058 10 0 ACAERN Cc1[nH]c(=O)sc1N(C)C 238324478 573233273 /nfs/dbraw/zinc/23/32/73/573233273.db2.gz OFFQJNSBOJXWRZ-UHFFFAOYSA-N 0 0 158.226 0.811 10 0 ACAERN CN(C)c1ccc(C2(O)COC2)cc1 258487135 573233296 /nfs/dbraw/zinc/23/32/96/573233296.db2.gz COTVZZKMQSNKLC-UHFFFAOYSA-N 0 0 193.246 0.970 10 0 ACAERN CNc1nc(N)n2nc(C)cc2n1 238322692 573233317 /nfs/dbraw/zinc/23/33/17/573233317.db2.gz CPKAGZKUGQPMGW-UHFFFAOYSA-N 0 0 178.199 0.057 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)C(F)F 235547339 573233344 /nfs/dbraw/zinc/23/33/44/573233344.db2.gz SERVJZOANJVXMY-BYPYZUCNSA-N 0 0 181.182 0.527 10 0 ACAERN O=C1C[C@H](CO)[C@H](C2CCCC2)N1 215109566 573233354 /nfs/dbraw/zinc/23/33/54/573233354.db2.gz LYDSYRCECVHAGZ-SCZZXKLOSA-N 0 0 183.251 0.674 10 0 ACAERN CC(=O)CN1C(=O)[C@H](C)[C@@H](C)C1=O 86016981 573233361 /nfs/dbraw/zinc/23/33/61/573233361.db2.gz LASYTSGEMXVHAV-RNFRBKRXSA-N 0 0 183.207 0.216 10 0 ACAERN CCOC(=O)N(C)[C@H]1CCC[C@H]1O 642829552 573233366 /nfs/dbraw/zinc/23/33/66/573233366.db2.gz FVDMHVZHFBIRQX-JGVFFNPUSA-N 0 0 187.239 0.988 10 0 ACAERN CC[C@H]1C[C@@]2(O)CC(=O)C[C@@H]1O2 238323075 573233377 /nfs/dbraw/zinc/23/33/77/573233377.db2.gz QMSFSZVLJOXDMZ-XVYDVKMFSA-N 0 0 170.208 0.853 10 0 ACAERN CC(C)(C)[C@H](CO)CNN 258602349 573234176 /nfs/dbraw/zinc/23/41/76/573234176.db2.gz VBIHVMRGSLSIRC-LURJTMIESA-N 0 0 146.234 0.104 10 0 ACAERN CC[P@@](C)(=O)CO 238323295 573234177 /nfs/dbraw/zinc/23/41/77/573234177.db2.gz APQSHXIRYOSSQW-SSDOTTSWSA-N 0 0 122.104 0.949 10 0 ACAERN CC[C@@H](C)[NH2+]C[C@H](NC)C(=O)[O-] 258601304 573233529 /nfs/dbraw/zinc/23/35/29/573233529.db2.gz HPLIKRZSYVRBQY-RQJHMYQMSA-N 0 0 174.244 0.047 10 0 ACAERN CC(C)(C)OC(=O)[C@H]1NCCS1 197220373 573233539 /nfs/dbraw/zinc/23/35/39/573233539.db2.gz JPKMMDLLAGJYEG-LURJTMIESA-N 0 0 189.280 0.991 10 0 ACAERN Cc1ccsc1N(C)CC(N)=O 259041001 573233554 /nfs/dbraw/zinc/23/35/54/573233554.db2.gz IZKLSGRLGIGEMU-UHFFFAOYSA-N 0 0 184.264 0.978 10 0 ACAERN CCOC[C@@H](C)OC(=O)C1COC1 308314216 573233587 /nfs/dbraw/zinc/23/35/87/573233587.db2.gz VEVLLCZXSPQARH-SSDOTTSWSA-N 0 0 188.223 0.601 10 0 ACAERN O=c1[nH]n(C2CC2)c2c1COCC2 257975910 573233603 /nfs/dbraw/zinc/23/36/03/573233603.db2.gz ZEDQQERDQRIGHN-UHFFFAOYSA-N 0 0 180.207 0.996 10 0 ACAERN CCC(C)(C)C(=O)OCCC(N)=O 308313157 573233606 /nfs/dbraw/zinc/23/36/06/573233606.db2.gz STTUNYMZMHPPGM-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN CC(C)CN1NCCCC1=O 258601615 573233627 /nfs/dbraw/zinc/23/36/27/573233627.db2.gz UZKZPCPANNVKJV-UHFFFAOYSA-N 0 0 156.229 0.769 10 0 ACAERN CCCc1cnnc(=O)[nH]1 258602316 573233648 /nfs/dbraw/zinc/23/36/48/573233648.db2.gz VAPCXUQDESSVGM-UHFFFAOYSA-N 0 0 139.158 0.530 10 0 ACAERN C[C@H]1CN(C=O)C[C@@H]1C 86017608 573233656 /nfs/dbraw/zinc/23/36/56/573233656.db2.gz OSCBIBRMECHMCI-BQBZGAKWSA-N 0 0 127.187 0.731 10 0 ACAERN c1n[nH]cc1O[C@@H]1CCCO1 258596033 573233674 /nfs/dbraw/zinc/23/36/74/573233674.db2.gz QMOPMUYCEJJYLV-SSDOTTSWSA-N 0 0 154.169 0.925 10 0 ACAERN CO[C@H](CN(C)N)C1CCC1 258601664 573233680 /nfs/dbraw/zinc/23/36/80/573233680.db2.gz UZODJPZTWVNEOB-MRVPVSSYSA-N 0 0 158.245 0.607 10 0 ACAERN CCC[C@@H](CO)CN(C)N 258601898 573233701 /nfs/dbraw/zinc/23/37/01/573233701.db2.gz VADRPQGEVGUMLV-SSDOTTSWSA-N 0 0 146.234 0.201 10 0 ACAERN CCOCC(=O)N(C)C[C@H](C)CO 308313941 573233722 /nfs/dbraw/zinc/23/37/22/573233722.db2.gz UVFMLCAFUYIJEK-QMMMGPOBSA-N 0 0 189.255 0.110 10 0 ACAERN CCOC(=O)[C@@H](C)c1ccnc(=O)[nH]1 259604048 573233723 /nfs/dbraw/zinc/23/37/23/573233723.db2.gz DAUOXUJREDHTLQ-LURJTMIESA-N 0 0 196.206 0.849 10 0 ACAERN CC[C@H](C)NC(=O)NCCCCO 308313852 573233763 /nfs/dbraw/zinc/23/37/63/573233763.db2.gz TXQUTXKBQVHLLD-QMMMGPOBSA-N 0 0 188.271 0.857 10 0 ACAERN CNC(=O)[C@H](C)[C@H](O)C(C)C 238322632 573233772 /nfs/dbraw/zinc/23/37/72/573233772.db2.gz RVBMTNZVZGUQLS-RNFRBKRXSA-N 0 0 159.229 0.385 10 0 ACAERN C[C@H](CCO)[C@@H]1CCC(=O)NC1=O 215111118 573233824 /nfs/dbraw/zinc/23/38/24/573233824.db2.gz RVLMBJRQJCJDCA-RQJHMYQMSA-N 0 0 185.223 0.058 10 0 ACAERN CCOC(=O)[C@H](O)C=C(C)C 86021888 573233846 /nfs/dbraw/zinc/23/38/46/573233846.db2.gz UYWZIXJFFUTAQJ-SSDOTTSWSA-N 0 0 158.197 0.877 10 0 ACAERN CCCOC[C@H](NC)c1cn(C)nn1 393660357 573233848 /nfs/dbraw/zinc/23/38/48/573233848.db2.gz RVZVPTOGVFBMPF-VIFPVBQESA-N 0 0 198.270 0.502 10 0 ACAERN COc1cncnc1NC[C@H](C)OC 308524693 573233855 /nfs/dbraw/zinc/23/38/55/573233855.db2.gz IOALQRFRRPSCDA-ZETCQYMHSA-N 0 0 197.238 0.932 10 0 ACAERN CNC(=O)C1=NO[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1 238322954 573233857 /nfs/dbraw/zinc/23/38/57/573233857.db2.gz KQNJGVKBOKOVIN-XQXXSGGOSA-N 0 0 194.234 0.533 10 0 ACAERN COC(=O)N[C@@]12C=C[C@@H](CC1=O)C2 238322447 573234201 /nfs/dbraw/zinc/23/42/01/573234201.db2.gz GPYBPQHPMFWZAT-IMTBSYHQSA-N 0 0 181.191 0.630 10 0 ACAERN CN1CC2(CCC2)OC(=O)N1 258601568 573233898 /nfs/dbraw/zinc/23/38/98/573233898.db2.gz UZGTUTGNMZXGJR-UHFFFAOYSA-N 0 0 156.185 0.496 10 0 ACAERN C[C@@]12OCC[C@@H](CC1=O)O2 197224614 573233869 /nfs/dbraw/zinc/23/38/69/573233869.db2.gz YFLMYZJNUZCHHO-FSPLSTOPSA-N 0 0 142.154 0.481 10 0 ACAERN COC(=O)[C@H]1CCCC[C@H]1NC#N 238323274 573233877 /nfs/dbraw/zinc/23/38/77/573233877.db2.gz YSDCNLULJSCNAB-JGVFFNPUSA-N 0 0 182.223 0.789 10 0 ACAERN COC(=O)[C@@]12CCC[C@]1(C(N)=O)C2 238323672 573233900 /nfs/dbraw/zinc/23/39/00/573233900.db2.gz HZVJAPQTRJYBRF-BDAKNGLRSA-N 0 0 183.207 0.205 10 0 ACAERN COCC[C@@H]1CCCO[C@@H]1O 238323776 573233932 /nfs/dbraw/zinc/23/39/32/573233932.db2.gz UCPXHCHSXLGEDU-YUMQZZPRSA-N 0 0 160.213 0.768 10 0 ACAERN O[C@@H]1COC[C@@H]1Oc1cccnc1 687957106 573233959 /nfs/dbraw/zinc/23/39/59/573233959.db2.gz YHYAGMQBZBFOLY-BDAKNGLRSA-N 0 0 181.191 0.220 10 0 ACAERN COC(OC)[C@@H](O)C=C(C)C 86021920 573233995 /nfs/dbraw/zinc/23/39/95/573233995.db2.gz IQDRKICXJKQGGI-ZETCQYMHSA-N 0 0 160.213 0.932 10 0 ACAERN CC(C)=C[C@@]1(O)CCS(=O)(=O)C1 86018634 573234003 /nfs/dbraw/zinc/23/40/03/573234003.db2.gz OTNRZYKNCNBGKB-QMMMGPOBSA-N 0 0 190.264 0.502 10 0 ACAERN CC[C@H](C)C[NH2+][C@@H](COC)C(N)=O 308313887 573234017 /nfs/dbraw/zinc/23/40/17/573234017.db2.gz TZIZVAUMJGYIEK-YUMQZZPRSA-N 0 0 188.271 0.122 10 0 ACAERN C[N@@H+]1C[C@H]2CCC[C@@](C(=O)[O-])(C1)[C@@H]2O 238323273 573234043 /nfs/dbraw/zinc/23/40/43/573234043.db2.gz RVPKCSVYYDGKFG-NQMVMOMDSA-N 0 0 199.250 0.164 10 0 ACAERN CN1C(=O)[C@@H](CO)c2ccccc21 238322487 573234055 /nfs/dbraw/zinc/23/40/55/573234055.db2.gz KKZZVOYXOCCHGO-QMMMGPOBSA-N 0 0 177.203 0.739 10 0 ACAERN COC(OC)[C@H](O)C=C(C)C 86021926 573234072 /nfs/dbraw/zinc/23/40/72/573234072.db2.gz IQDRKICXJKQGGI-SSDOTTSWSA-N 0 0 160.213 0.932 10 0 ACAERN COC(=O)[C@@H]1CNc2scnc21 259603942 573234091 /nfs/dbraw/zinc/23/40/91/573234091.db2.gz CZRDGQCCXZLYKV-SCSAIBSYSA-N 0 0 184.220 0.825 10 0 ACAERN CCOCCOC(=O)c1cn[nH]c1 308315042 573234114 /nfs/dbraw/zinc/23/41/14/573234114.db2.gz VZAHJRFWLGAJDK-UHFFFAOYSA-N 0 0 184.195 0.603 10 0 ACAERN CN1C(=O)[C@H](CO)c2ccccc21 238323579 573234150 /nfs/dbraw/zinc/23/41/50/573234150.db2.gz KKZZVOYXOCCHGO-MRVPVSSYSA-N 0 0 177.203 0.739 10 0 ACAERN O=C1NC[C@H](C2CCCC2)[C@H]1CO 215109255 573234130 /nfs/dbraw/zinc/23/41/30/573234130.db2.gz SQJRXJGPXQCNOP-RKDXNWHRSA-N 0 0 183.251 0.531 10 0 ACAERN C[C@H]1CN(c2n[nH]c(N)n2)C[C@@H]1C 86017763 573234132 /nfs/dbraw/zinc/23/41/32/573234132.db2.gz XNYGZDZTXCIPAU-WDSKDSINSA-N 0 0 181.243 0.479 10 0 ACAERN O=C([O-])[C@H](F)[C@@H]1CCC[NH2+]1 258601395 573234141 /nfs/dbraw/zinc/23/41/41/573234141.db2.gz UYVPOXPPSLMPHS-CRCLSJGQSA-N 0 0 147.149 0.161 10 0 ACAERN C/C=C\C(=O)NCc1cn(C)nn1 308314626 573234213 /nfs/dbraw/zinc/23/42/13/573234213.db2.gz UPSOGAGZDXTQLK-ARJAWSKDSA-N 0 0 180.211 0.007 10 0 ACAERN OC/C=C\[C@@H]1OCCC[C@@H]1O 212602347 573234958 /nfs/dbraw/zinc/23/49/58/573234958.db2.gz YECVHKPQWXCSMN-VJDUEILZSA-N 0 0 158.197 0.075 10 0 ACAERN CN1C[C@H](O)CN1c1ccccc1 238322677 573234865 /nfs/dbraw/zinc/23/48/65/573234865.db2.gz ATWOPPXIPVVWQV-JTQLQIEISA-N 0 0 178.235 0.714 10 0 ACAERN C/C=C/CN[C@@H](C)c1nnnn1C 308315873 573234880 /nfs/dbraw/zinc/23/48/80/573234880.db2.gz VJAHFMYEJICKPN-KPJROHGDSA-N 0 0 181.243 0.437 10 0 ACAERN COC(=O)c1ccnc(F)c1O 238323564 573234890 /nfs/dbraw/zinc/23/48/90/573234890.db2.gz KRNDSINWGRWWIW-UHFFFAOYSA-N 0 0 171.127 0.713 10 0 ACAERN C/C=C\COC(=O)[C@@H](C)NC(C)=O 308316217 573234931 /nfs/dbraw/zinc/23/49/31/573234931.db2.gz VOEATUVXOGOTFT-IQXGSHKSSA-N 0 0 185.223 0.630 10 0 ACAERN CN[C@H](c1ccc[nH]1)[C@@H]([NH3+])CC(=O)[O-] 259389811 573234933 /nfs/dbraw/zinc/23/49/33/573234933.db2.gz MGJFXKWDNOGTSO-RCOVLWMOSA-N 0 0 197.238 0.077 10 0 ACAERN COC[C@@H](O)CN1C(=O)CC[C@H]1C 308323796 573235553 /nfs/dbraw/zinc/23/55/53/573235553.db2.gz DHTSSYSUGDGFMW-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN CCc1cc(C(=O)CN)n(C)n1 82853061 573235557 /nfs/dbraw/zinc/23/55/57/573235557.db2.gz AVSXZRQSQOFEON-UHFFFAOYSA-N 0 0 167.212 0.124 10 0 ACAERN C[C@@H](CO)CNC(=O)C1=COCC1 308323818 573235601 /nfs/dbraw/zinc/23/56/01/573235601.db2.gz DIXPLVLJLJLJAH-SSDOTTSWSA-N 0 0 185.223 0.035 10 0 ACAERN C[NH+](C)C[C@H](F)CC(=O)[O-] 258605014 573235571 /nfs/dbraw/zinc/23/55/71/573235571.db2.gz VHUPSIZPZZQFGJ-RXMQYKEDSA-N 0 0 149.165 0.361 10 0 ACAERN CCNC(=O)/C=C\c1ccncn1 308323718 573235575 /nfs/dbraw/zinc/23/55/75/573235575.db2.gz DDPCIGHWJJIVJA-ARJAWSKDSA-N 0 0 177.207 0.626 10 0 ACAERN CC(C)c1nc2n(n1)C[C@@H](O)CC2 258244047 573235608 /nfs/dbraw/zinc/23/56/08/573235608.db2.gz HIVCFPSCYVLFFU-ZETCQYMHSA-N 0 0 181.239 0.709 10 0 ACAERN C[C@H]1CC[C@H]([C@](C)(O)CO)C[C@@H]1O 86034648 573236120 /nfs/dbraw/zinc/23/61/20/573236120.db2.gz QOYJDVFOAJUXAR-AATLWQCWSA-N 0 0 188.267 0.527 10 0 in-man ACAERN CC[C@H](O)[C@](C)(O)C(C)=O 238315866 573245106 /nfs/dbraw/zinc/24/51/06/573245106.db2.gz UFDVKTNYOJQWHE-NKWVEPMBSA-N 0 0 146.186 0.097 10 0 ACAERN CC(=O)[C@H](C)OC(=O)CC[C@@H](C)O 308323228 573237776 /nfs/dbraw/zinc/23/77/76/573237776.db2.gz CTEMRWKQGPYQKA-SVRRBLITSA-N 0 0 188.223 0.668 10 0 ACAERN ONCc1cn2ccccc2n1 82850655 573237744 /nfs/dbraw/zinc/23/77/44/573237744.db2.gz ACXLXECRLNRMOT-UHFFFAOYSA-N 0 0 163.180 0.813 10 0 ACAERN C[C@@H](O)C(=O)OC/C=C\c1ncc[nH]1 308526686 573237782 /nfs/dbraw/zinc/23/77/82/573237782.db2.gz BETNOCPSVYSTBC-SKRYNEFJSA-N 0 0 196.206 0.347 10 0 ACAERN CC(=O)CN(C)C(=O)c1ccco1 308315397 573237794 /nfs/dbraw/zinc/23/77/94/573237794.db2.gz WEEXYPBCBVYCMX-UHFFFAOYSA-N 0 0 181.191 0.941 10 0 ACAERN COC(=O)/C=C/N1CC[C@@H](F)C1 689937053 573237810 /nfs/dbraw/zinc/23/78/10/573237810.db2.gz YVEBRCSCNPXFQT-OHCKJTPYSA-N 0 0 173.187 0.717 10 0 ACAERN C[C@@H]1C[C@@H](Nc2nc[nH]n2)CCO1 115995957 573237811 /nfs/dbraw/zinc/23/78/11/573237811.db2.gz MYHQXFOTGQKCDU-RQJHMYQMSA-N 0 0 182.227 0.784 10 0 ACAERN Nc1cc2c([nH]c1=O)CCOC2 258604383 573238627 /nfs/dbraw/zinc/23/86/27/573238627.db2.gz VFKYNRWCFDJQFI-UHFFFAOYSA-N 0 0 166.180 0.442 10 0 ACAERN CCc1cc(CO)c(=O)[nH]c1C 238324022 573237825 /nfs/dbraw/zinc/23/78/25/573237825.db2.gz JJGSHTRGZPWUCJ-UHFFFAOYSA-N 0 0 167.208 0.738 10 0 ACAERN OCC(F)(CF)CF 219558010 573237830 /nfs/dbraw/zinc/23/78/30/573237830.db2.gz RIRGDICXYJRZRW-UHFFFAOYSA-N 0 0 128.093 0.626 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1CCC1(C)C 308528768 573237902 /nfs/dbraw/zinc/23/79/02/573237902.db2.gz JZQPYEOINRVPAB-SSDOTTSWSA-N 0 0 199.250 0.854 10 0 ACAERN CNc1ncc(N)c(C)n1 259387984 573237913 /nfs/dbraw/zinc/23/79/13/573237913.db2.gz RFFZOEBDAQPAMW-UHFFFAOYSA-N 0 0 138.174 0.409 10 0 ACAERN CC[C@H](C)CN(C)C(=O)NCCO 308315963 573238631 /nfs/dbraw/zinc/23/86/31/573238631.db2.gz VMOPFKRTACCRIF-QMMMGPOBSA-N 0 0 188.271 0.666 10 0 ACAERN Nc1ccn2cc(CO)nc2c1 258604021 573237972 /nfs/dbraw/zinc/23/79/72/573237972.db2.gz STDMVLLYLANJDE-UHFFFAOYSA-N 0 0 163.180 0.409 10 0 ACAERN Nc1n[nH]c2c1[C@H](F)CC2 258488532 573237984 /nfs/dbraw/zinc/23/79/84/573237984.db2.gz JXONVOJPGLIADO-GSVOUGTGSA-N 0 0 141.149 0.949 10 0 ACAERN C[C@H]1OC(=O)[C@H](O)C1(C)C 105085395 573238006 /nfs/dbraw/zinc/23/80/06/573238006.db2.gz IVMDKUKDYHHIOS-UHNVWZDZSA-N 0 0 144.170 0.319 10 0 ACAERN COC[C@@H](O)CN1C(=O)CC[C@@H]1C 308323797 573238013 /nfs/dbraw/zinc/23/80/13/573238013.db2.gz DHTSSYSUGDGFMW-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1C 105016428 573238030 /nfs/dbraw/zinc/23/80/30/573238030.db2.gz KXOFWLUIYMOGME-NGJCXOISSA-N 0 0 143.186 0.458 10 0 ACAERN O=C1OCC[C@H]1NCC[C@H]1CCOC1 308526984 573238032 /nfs/dbraw/zinc/23/80/32/573238032.db2.gz XWTNCLXADHUMLS-DTWKUNHWSA-N 0 0 199.250 0.318 10 0 ACAERN COC(=O)CCc1ncc[nH]1 115969404 573238054 /nfs/dbraw/zinc/23/80/54/573238054.db2.gz DUQPKSWXRALGJX-UHFFFAOYSA-N 0 0 154.169 0.515 10 0 ACAERN CN[C@@H](c1ccc[nH]1)[C@@H]([NH3+])CC(=O)[O-] 259389806 573238068 /nfs/dbraw/zinc/23/80/68/573238068.db2.gz MGJFXKWDNOGTSO-IMTBSYHQSA-N 0 0 197.238 0.077 10 0 ACAERN C/C=C/C=C/C(=O)OCCN1CC1 308323170 573238083 /nfs/dbraw/zinc/23/80/83/573238083.db2.gz ZZSQMSAWXHBXBC-MQQKCMAXSA-N 0 0 181.235 0.978 10 0 ACAERN Cc1cnn(C)c1[C@@H]1COC[C@H]1O 687968667 573238602 /nfs/dbraw/zinc/23/86/02/573238602.db2.gz CJQNKJKPHBKFSH-HTQZYQBOSA-N 0 0 182.223 0.203 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H](N)c1ccccc1 259388159 573238096 /nfs/dbraw/zinc/23/80/96/573238096.db2.gz LHNMOMIDDLPJSR-DTWKUNHWSA-N 0 0 194.234 0.359 10 0 ACAERN O[C@H]1C[C@@H]2CCC[C@@H]2C[C@H]1O 105060754 573238115 /nfs/dbraw/zinc/23/81/15/573238115.db2.gz DRSQPFOPSKFTLI-SPJNRGJMSA-N 0 0 156.225 0.918 10 0 ACAERN O=C([O-])/C=C/C[N@@H+]1CC[C@H](F)C1 689936999 573238126 /nfs/dbraw/zinc/23/81/26/573238126.db2.gz YCIJUBLLWBOHNP-HIXXPVPXSA-N 0 0 173.187 0.671 10 0 ACAERN CCO[C@@H]1C[C@@H](OC)C[C@H](CO)O1 393578295 573238193 /nfs/dbraw/zinc/23/81/93/573238193.db2.gz BMYMRKGMCZBUHI-YIZRAAEISA-N 0 0 190.239 0.535 10 0 ACAERN CCOCCCC(=O)OC1COC1 308316081 573238227 /nfs/dbraw/zinc/23/82/27/573238227.db2.gz WYWQJRBIWHUAMZ-UHFFFAOYSA-N 0 0 188.223 0.745 10 0 ACAERN C=C(Cl)C(=O)OC[C@H](C)O 115992269 573238230 /nfs/dbraw/zinc/23/82/30/573238230.db2.gz IWRFOAPMWBZCBY-BYPYZUCNSA-N 0 0 164.588 0.663 10 0 ACAERN c1nc(N[C@@H]2CCCOC2)n[nH]1 115995113 573238233 /nfs/dbraw/zinc/23/82/33/573238233.db2.gz LERGYKOQJKVVID-ZCFIWIBFSA-N 0 0 168.200 0.396 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H](N)c1ccccc1 259388166 573238242 /nfs/dbraw/zinc/23/82/42/573238242.db2.gz LHNMOMIDDLPJSR-RKDXNWHRSA-N 0 0 194.234 0.359 10 0 ACAERN CCOC(=O)C(C)(C)c1cc(=O)[n-]o1 259604126 573238291 /nfs/dbraw/zinc/23/82/91/573238291.db2.gz DBYBLLWTASTXHS-UHFFFAOYSA-N 0 0 199.206 0.809 10 0 ACAERN O=C1COC(=O)N1CCc1ccc[nH]1 116019747 573238300 /nfs/dbraw/zinc/23/83/00/573238300.db2.gz PVJJEAZZAOUWNR-UHFFFAOYSA-N 0 0 194.190 0.536 10 0 ACAERN C[NH2+][C@@H](C1CCOCC1)N(C)C 259388850 573238317 /nfs/dbraw/zinc/23/83/17/573238317.db2.gz GXDXYMXUMNFVCJ-SECBINFHSA-N 0 0 172.272 0.520 10 0 ACAERN C=CC(=O)O[C@H](C)[C@@H](C)O 116000264 573238337 /nfs/dbraw/zinc/23/83/37/573238337.db2.gz QXIQCNFSNJEMOD-PHDIDXHHSA-N 0 0 144.170 0.485 10 0 ACAERN O=C([O-])/C=C/C[N@@H+]1CC[C@@H](F)C1 689937001 573238402 /nfs/dbraw/zinc/23/84/02/573238402.db2.gz YCIJUBLLWBOHNP-QOHHWTFISA-N 0 0 173.187 0.671 10 0 ACAERN CN[C@@H](c1cnn(C)n1)[C@@H](C)OC 393578254 573238386 /nfs/dbraw/zinc/23/83/86/573238386.db2.gz BKLFCJXCBKBJIO-HTRCEHHLSA-N 0 0 184.243 0.111 10 0 ACAERN COC(=O)/C=C/N1CC[C@H](F)C1 689937051 573238395 /nfs/dbraw/zinc/23/83/95/573238395.db2.gz YVEBRCSCNPXFQT-MZTFZBDOSA-N 0 0 173.187 0.717 10 0 ACAERN CO[C@H](C(=O)OCC(C)=O)C(C)C 308323757 573238397 /nfs/dbraw/zinc/23/83/97/573238397.db2.gz DEZPSRNBERNJDH-QMMMGPOBSA-N 0 0 188.223 0.790 10 0 ACAERN C[NH2+]Cc1cnn(C(C)C)c1C(=O)[O-] 257976581 573238453 /nfs/dbraw/zinc/23/84/53/573238453.db2.gz WJCLNXNJNYZJEB-UHFFFAOYSA-N 0 0 197.238 0.882 10 0 ACAERN COC(=O)/C=C\N1CC[C@@H](F)C1 689937057 573238472 /nfs/dbraw/zinc/23/84/72/573238472.db2.gz YVEBRCSCNPXFQT-YSCPKTQFSA-N 0 0 173.187 0.717 10 0 ACAERN CN1C(=O)[C@H](O)Oc2ccccc21 238323878 573238475 /nfs/dbraw/zinc/23/84/75/573238475.db2.gz UJAHYNVFBGATDP-SECBINFHSA-N 0 0 179.175 0.360 10 0 ACAERN CCOCCOC(=O)c1cocn1 308316005 573238526 /nfs/dbraw/zinc/23/85/26/573238526.db2.gz WSNMHJPZFDXOMI-UHFFFAOYSA-N 0 0 185.179 0.868 10 0 ACAERN Nc1cncc(-c2ncccn2)n1 715716995 573238528 /nfs/dbraw/zinc/23/85/28/573238528.db2.gz BBOHVGKLGBRULY-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN O=C1CC2(CCC2)ON1CCO 258604475 573238566 /nfs/dbraw/zinc/23/85/66/573238566.db2.gz VFUFWBABZXJNJY-UHFFFAOYSA-N 0 0 171.196 0.065 10 0 ACAERN COCC(=O)[C@H]1CCC[C@H]1O 238324197 573238567 /nfs/dbraw/zinc/23/85/67/573238567.db2.gz ZUSJZWBLKMOPNB-NKWVEPMBSA-N 0 0 158.197 0.363 10 0 ACAERN Clc1c[nH]c(N2CCOCC2)n1 258603907 573238574 /nfs/dbraw/zinc/23/85/74/573238574.db2.gz SQYLPFYHMMWQIP-UHFFFAOYSA-N 0 0 187.630 0.900 10 0 ACAERN CO[C@@H](C)CCN1C(=O)C=C(C)C1=O 308520882 573240397 /nfs/dbraw/zinc/24/03/97/573240397.db2.gz SBIDCALPMFZNBO-QMMMGPOBSA-N 0 0 197.234 0.727 10 0 ACAERN COC(=O)[C@H](C)N[C@H]1C[C@@H](OC)C1 308324444 573240398 /nfs/dbraw/zinc/24/03/98/573240398.db2.gz DNOXZIBMHKSZGL-BIIVOSGPSA-N 0 0 187.239 0.315 10 0 ACAERN COC(=O)[C@]12CCC(=O)[C@H]1CC2 238324233 573240403 /nfs/dbraw/zinc/24/04/03/573240403.db2.gz ZCOSMIOLWWZTSH-HZGVNTEJSA-N 0 0 168.192 0.919 10 0 ACAERN CC[C@H](O)[C@]12OC=C[C@H]1O2 238316131 573241357 /nfs/dbraw/zinc/24/13/57/573241357.db2.gz MKPKRGDWRLCWMI-RRKCRQDMSA-N 0 0 142.154 0.396 10 0 ACAERN Cn1ncc(-c2ncccn2)c1C=O 715717804 573240410 /nfs/dbraw/zinc/24/04/10/573240410.db2.gz DGTVOYZSJRTFRX-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN CC1(O)CN(c2ccc(N)nc2)C1 116056382 573241359 /nfs/dbraw/zinc/24/13/59/573241359.db2.gz MSRBJKAFGFOQJX-UHFFFAOYSA-N 0 0 179.223 0.235 10 0 ACAERN [NH3+]CC[C@@H](F)CCC(=O)[O-] 259388347 573239957 /nfs/dbraw/zinc/23/99/57/573239957.db2.gz RIMUAEWORUCVOY-YFKPBYRVSA-N 0 0 149.165 0.538 10 0 ACAERN OCCc1nnnn1-c1cccs1 258605039 573239973 /nfs/dbraw/zinc/23/99/73/573239973.db2.gz OQGWQIAQZCKUKO-UHFFFAOYSA-N 0 0 196.235 0.259 10 0 ACAERN 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175.203 0.893 10 0 ACAERN CN[C@@H](c1ccc[nH]1)[C@H]([NH3+])CC(=O)[O-] 259389803 573240148 /nfs/dbraw/zinc/24/01/48/573240148.db2.gz MGJFXKWDNOGTSO-HZGVNTEJSA-N 0 0 197.238 0.077 10 0 ACAERN C#CCNC(=O)/C=C\c1cncs1 393578273 573240164 /nfs/dbraw/zinc/24/01/64/573240164.db2.gz BLLRKYGQMVZAGU-ARJAWSKDSA-N 0 0 192.243 0.906 10 0 ACAERN CC(C)N1C(=O)OCC[C@@H]1CO 259389665 573240167 /nfs/dbraw/zinc/24/01/67/573240167.db2.gz QTHJOUMDGFNZFB-SSDOTTSWSA-N 0 0 173.212 0.598 10 0 ACAERN Cc1[nH]nc(-c2nc(N)n[nH]2)c1C 716622666 573240191 /nfs/dbraw/zinc/24/01/91/573240191.db2.gz PBIWRPVDSSCKGA-UHFFFAOYSA-N 0 0 178.199 0.394 10 0 ACAERN CCc1ncc2c(n1)NC(=S)NC2 238314762 573240225 /nfs/dbraw/zinc/24/02/25/573240225.db2.gz IZZUVTYKTIXZFX-UHFFFAOYSA-N 0 0 194.263 0.839 10 0 ACAERN Cn1cnn(C[C@H]2CC=CCC2)c1=O 402212961 573240272 /nfs/dbraw/zinc/24/02/72/573240272.db2.gz MUVWEZLGTVOKNI-VIFPVBQESA-N 0 0 193.250 0.938 10 0 ACAERN NC(=O)Cc1ccc(N)c(O)c1 115959369 573240281 /nfs/dbraw/zinc/24/02/81/573240281.db2.gz 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/nfs/dbraw/zinc/24/11/78/573241178.db2.gz BBUBAWZKWRGSNH-SFYZADRCSA-N 0 0 174.240 0.809 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+]2CCC[C@@H]2[C@@H]1F 257977074 573241290 /nfs/dbraw/zinc/24/12/90/573241290.db2.gz ZHQPDDIEADVAIF-BWZBUEFSSA-N 0 0 187.214 0.893 10 0 ACAERN CCO[C@@H]1CNCC1(F)F 259046056 573241326 /nfs/dbraw/zinc/24/13/26/573241326.db2.gz ANNGORRATQBPLT-RXMQYKEDSA-N 0 0 151.156 0.630 10 0 ACAERN CN(C)C(=O)c1cnc(C=O)c(F)c1 238315805 573241328 /nfs/dbraw/zinc/24/13/28/573241328.db2.gz CGTLKTYHAVGTOI-UHFFFAOYSA-N 0 0 196.181 0.735 10 0 ACAERN CN[C@@]1(C)CC(C)(C)OC1=O 238315075 573241669 /nfs/dbraw/zinc/24/16/69/573241669.db2.gz WWJKMSMUZQPXNR-QMMMGPOBSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@H]1OC(=O)C([C@H]2O[C@@H]2C)=C[C@@H]1O 105234720 573241671 /nfs/dbraw/zinc/24/16/71/573241671.db2.gz RCAULRNMJFUWRP-KYNKHSRBSA-N 0 0 184.191 0.006 10 0 ACAERN CC(C)=C[C@@H](N)c1nc[nH]n1 86057603 573241735 /nfs/dbraw/zinc/24/17/35/573241735.db2.gz DCGNUPOVSBGNSD-ZCFIWIBFSA-N 0 0 152.201 0.771 10 0 ACAERN Cc1ccc(NC(CO)CO)o1 258606550 573241737 /nfs/dbraw/zinc/24/17/37/573241737.db2.gz BSOUJDYYHYUFBY-UHFFFAOYSA-N 0 0 171.196 0.353 10 0 ACAERN FCCNCc1cc2c(cn1)OCO2 308520933 573241780 /nfs/dbraw/zinc/24/17/80/573241780.db2.gz SIGOQMRUSCCEHF-UHFFFAOYSA-N 0 0 198.197 0.869 10 0 ACAERN CN(C)C(=O)c1ncc(C=O)cc1F 238316119 573241888 /nfs/dbraw/zinc/24/18/88/573241888.db2.gz QJZWTIQSPGTDBT-UHFFFAOYSA-N 0 0 196.181 0.735 10 0 ACAERN CC[C@H](O)[C@@H]1C=CS(=O)(=O)C1 238315260 573241842 /nfs/dbraw/zinc/24/18/42/573241842.db2.gz UIJYMMCFQMTFLO-RQJHMYQMSA-N 0 0 176.237 0.316 10 0 ACAERN COC(=O)[C@@H](N)c1cnoc1C 259604257 573241970 /nfs/dbraw/zinc/24/19/70/573241970.db2.gz DDAXCPHARFBISZ-LURJTMIESA-N 0 0 170.168 0.156 10 0 ACAERN CC[C@@]1(C)C[C@H]1C(=O)OCC(N)=O 308321156 573241914 /nfs/dbraw/zinc/24/19/14/573241914.db2.gz YRJLRDACWBUBEN-RCOVLWMOSA-N 0 0 185.223 0.451 10 0 ACAERN [NH3+][C@@H](CNCc1ccco1)CC(=O)[O-] 258607234 573241919 /nfs/dbraw/zinc/24/19/19/573241919.db2.gz 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/nfs/dbraw/zinc/24/22/94/573242294.db2.gz MTEZNFXDKKFHDU-WPPNPWJKSA-N 0 0 199.275 0.757 10 0 ACAERN COC(CN1C(=O)CC[C@H]1C)OC 308325995 573242305 /nfs/dbraw/zinc/24/23/05/573242305.db2.gz FWZUNUKFEGNCHR-SSDOTTSWSA-N 0 0 187.239 0.616 10 0 ACAERN Nc1n[nH]c2c1C[C@@H](F)CC2 258606875 573242309 /nfs/dbraw/zinc/24/23/09/573242309.db2.gz VJSZFPKUTAAQKA-BYPYZUCNSA-N 0 0 155.176 0.819 10 0 ACAERN CC[C@H]1CN[C@H]1C(=O)OC 238315164 573242323 /nfs/dbraw/zinc/24/23/23/573242323.db2.gz CQIUONVLLVORLN-NTSWFWBYSA-N 0 0 143.186 0.157 10 0 ACAERN COC(C)(C)c1noc(N)n1 86070958 573242348 /nfs/dbraw/zinc/24/23/48/573242348.db2.gz DADYIRSZSCCPBO-UHFFFAOYSA-N 0 0 157.173 0.533 10 0 ACAERN COC(C)(C)[C@H](O)c1cnn(C)c1 86071930 573242398 /nfs/dbraw/zinc/24/23/98/573242398.db2.gz JAYCSFPCGCGHIF-MRVPVSSYSA-N 0 0 184.239 0.879 10 0 ACAERN O=C1CC[C@H]2CCC[C@H]2NN1 258607404 573242426 /nfs/dbraw/zinc/24/24/26/573242426.db2.gz VNIXIWFKNKPAQW-RNFRBKRXSA-N 0 0 154.213 0.570 10 0 ACAERN NOCc1cccc([C@H](O)CO)c1 257977054 573242430 /nfs/dbraw/zinc/24/24/30/573242430.db2.gz DILYVVYFZANMGS-SECBINFHSA-N 0 0 183.207 0.103 10 0 ACAERN OCc1cc(Cl)cnn1 259390382 573242440 /nfs/dbraw/zinc/24/24/40/573242440.db2.gz HVNWZCKYZOJZPE-UHFFFAOYSA-N 0 0 144.561 0.622 10 0 ACAERN CN1CN(C)[C@@H](O)C(C)(C)C1 238315107 573242481 /nfs/dbraw/zinc/24/24/81/573242481.db2.gz VUQDGNVDLCDNAQ-ZETCQYMHSA-N 0 0 158.245 0.166 10 0 ACAERN CO[C@H](C)CCN1C(=O)C=C(C)C1=O 308520881 573242490 /nfs/dbraw/zinc/24/24/90/573242490.db2.gz SBIDCALPMFZNBO-MRVPVSSYSA-N 0 0 197.234 0.727 10 0 ACAERN CNC(=O)CCn1cc(C(C)=O)cn1 308522249 573242512 /nfs/dbraw/zinc/24/25/12/573242512.db2.gz IGCLQDHVIPFOQL-UHFFFAOYSA-N 0 0 195.222 0.222 10 0 ACAERN CC(C)N(C)C(=O)C1(CO)CC1 259047254 573243954 /nfs/dbraw/zinc/24/39/54/573243954.db2.gz VLLLIHIDABFGHL-UHFFFAOYSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@H]1CC[C@]([NH3+])(c2nnn[n-]2)[C@H](C)C1 82861852 573243183 /nfs/dbraw/zinc/24/31/83/573243183.db2.gz RRKDAFQOVJEYKM-ZXFLCMHBSA-N 0 0 195.270 0.810 10 0 ACAERN C[C@@H]1CCC[C@@]([NH3+])(c2nnn[n-]2)[C@@H]1C 82861858 573243964 /nfs/dbraw/zinc/24/39/64/573243964.db2.gz QDUZXNCRUPOBBF-BHNWBGBOSA-N 0 0 195.270 0.810 10 0 ACAERN COC(CN1C(=O)CC[C@@H]1C)OC 308325996 573243909 /nfs/dbraw/zinc/24/39/09/573243909.db2.gz FWZUNUKFEGNCHR-ZETCQYMHSA-N 0 0 187.239 0.616 10 0 ACAERN Nc1cnnn1-c1ccc(F)cc1 257976985 573243921 /nfs/dbraw/zinc/24/39/21/573243921.db2.gz ZFKQYGMMXOMCSD-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN C[NH2+][C@H](C)[C@@H](C(=O)[O-])C(C)C 259389115 573245383 /nfs/dbraw/zinc/24/53/83/573245383.db2.gz WHDZNKVNZLOBOR-RQJHMYQMSA-N 0 0 159.229 0.951 10 0 ACAERN COC[C@@H](O)C(=O)NC1CCCC1 308320064 573244737 /nfs/dbraw/zinc/24/47/37/573244737.db2.gz ZXQIVNYRGCONCY-MRVPVSSYSA-N 0 0 187.239 0.053 10 0 ACAERN COC(=O)NCC1(CCO)CCC1 308319976 573244745 /nfs/dbraw/zinc/24/47/45/573244745.db2.gz ZVHKHPBRIJINCV-UHFFFAOYSA-N 0 0 187.239 0.895 10 0 ACAERN CCCn1nncc1C(=O)[C@@H](C)[NH2+]C 129166793 573244775 /nfs/dbraw/zinc/24/47/75/573244775.db2.gz 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/nfs/dbraw/zinc/24/48/81/573244881.db2.gz DDAXCPHARFBISZ-ZCFIWIBFSA-N 0 0 170.168 0.156 10 0 ACAERN COC(=O)c1c[nH]c(C[C@@H](C)OC)n1 129147693 573245404 /nfs/dbraw/zinc/24/54/04/573245404.db2.gz IUGOQYPXJUKTJG-ZCFIWIBFSA-N 0 0 198.222 0.774 10 0 ACAERN CN(C)C(=O)CN(C)[C@H]1CCCC1=O 50133686 573244893 /nfs/dbraw/zinc/24/48/93/573244893.db2.gz BBXBAOJVZDHCDD-QMMMGPOBSA-N 0 0 198.266 0.128 10 0 ACAERN CC(=O)C(=O)N(C)C1CCCC1 259046968 573244899 /nfs/dbraw/zinc/24/48/99/573244899.db2.gz VIUCCWBJQGGQIJ-UHFFFAOYSA-N 0 0 169.224 0.976 10 0 ACAERN CC[C@H](O)[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1 238315124 573244906 /nfs/dbraw/zinc/24/49/06/573244906.db2.gz NYXHWRBKAMZMRP-CSMHCCOUSA-N 0 0 187.239 0.353 10 0 ACAERN COC(=O)[C@@H]1CNC(=O)C[C@@H]1C1CC1 215502286 573246302 /nfs/dbraw/zinc/24/63/02/573246302.db2.gz NAKDQRJBXPZEFL-HTQZYQBOSA-N 0 0 197.234 0.322 10 0 ACAERN NC(=O)CCC(=O)c1ccccc1O 77948401 573244926 /nfs/dbraw/zinc/24/49/26/573244926.db2.gz SONWOSPTMBMQPS-UHFFFAOYSA-N 0 0 193.202 0.840 10 0 ACAERN C/C=C\COC(=O)[C@@H]1CNC(=O)C1 308321111 573244956 /nfs/dbraw/zinc/24/49/56/573244956.db2.gz YPGNUWOQIYVHSZ-XDVGHUOJSA-N 0 0 183.207 0.242 10 0 ACAERN CN1CNC(=O)[C@]1(C)c1ccccc1 238315438 573244964 /nfs/dbraw/zinc/24/49/64/573244964.db2.gz FJQSDTLEOFHDPU-NSHDSACASA-N 0 0 190.246 0.921 10 0 ACAERN COCC(=O)O[C@@H](C)[C@H]1CCOC1 308319994 573244971 /nfs/dbraw/zinc/24/49/71/573244971.db2.gz ZVSQLZVQNPSNTL-YUMQZZPRSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)NOC(C)(C)CO 238315153 573244984 /nfs/dbraw/zinc/24/49/84/573244984.db2.gz AKNMFANHHDZVBR-UHFFFAOYSA-N 0 0 163.173 0.045 10 0 ACAERN CN1CNc2ncnc(Cl)c21 238315809 573244992 /nfs/dbraw/zinc/24/49/92/573244992.db2.gz GHVALJKNEVROKQ-UHFFFAOYSA-N 0 0 170.603 0.949 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C 259604230 573245003 /nfs/dbraw/zinc/24/50/03/573245003.db2.gz DCZHASLHTQGVCP-ACZMJKKPSA-N 0 0 155.197 0.252 10 0 ACAERN Nc1ccn([C@@H]2CSCO2)c(=O)n1 116040291 573245009 /nfs/dbraw/zinc/24/50/09/573245009.db2.gz ZXHRXHNZOQHJAH-LURJTMIESA-N 0 0 199.235 0.045 10 0 ACAERN C/C=C\COC(=O)CC(=O)N(C)C 308320394 573245043 /nfs/dbraw/zinc/24/50/43/573245043.db2.gz YDUMPRAYUWXZGS-PLNGDYQASA-N 0 0 185.223 0.584 10 0 ACAERN OCC1(C23OCC(CO2)CO3)CC1 259391310 573245047 /nfs/dbraw/zinc/24/50/47/573245047.db2.gz HJYJAJREESZVOC-UHFFFAOYSA-N 0 0 186.207 0.106 10 0 ACAERN Nc1[nH]c(C2CC2)c(C(=O)[O-])[nH+]1 258607444 573245053 /nfs/dbraw/zinc/24/50/53/573245053.db2.gz VOAJYEOMRQVNMU-UHFFFAOYSA-N 0 0 167.168 0.568 10 0 ACAERN COCC(=O)O[C@H](C)[C@@H]1CCOC1 308319987 573245071 /nfs/dbraw/zinc/24/50/71/573245071.db2.gz ZVSQLZVQNPSNTL-HTQZYQBOSA-N 0 0 188.223 0.601 10 0 ACAERN CC(C)[C@H]1CCNC(=O)[C@H]1CO 215106497 573245417 /nfs/dbraw/zinc/24/54/17/573245417.db2.gz YRMQRIWASNXGJS-SFYZADRCSA-N 0 0 171.240 0.387 10 0 ACAERN O=c1[n-]c(Cl)nc2c1CC[NH2+]C2 259390254 573245149 /nfs/dbraw/zinc/24/51/49/573245149.db2.gz HUILKIGYFJFJNT-UHFFFAOYSA-N 0 0 185.614 0.481 10 0 ACAERN CCC(=O)OCc1cncnc1N 308320701 573245186 /nfs/dbraw/zinc/24/51/86/573245186.db2.gz YJTIXJGOPKCVON-UHFFFAOYSA-N 0 0 181.195 0.512 10 0 ACAERN CC(C)(C)OC(=O)OCCO 77951525 573245225 /nfs/dbraw/zinc/24/52/25/573245225.db2.gz XTLUOZCORWVQAR-UHFFFAOYSA-N 0 0 162.185 0.930 10 0 ACAERN CN(C)C(=O)c1cccc(C=O)n1 238315305 573245259 /nfs/dbraw/zinc/24/52/59/573245259.db2.gz UJLYMPLFLHZCPG-UHFFFAOYSA-N 0 0 178.191 0.596 10 0 ACAERN CC(=O)[C@H](C)N(CC(N)=O)C(C)C 50147008 573245290 /nfs/dbraw/zinc/24/52/90/573245290.db2.gz SWTXLOYTKKNMBC-ZETCQYMHSA-N 0 0 186.255 0.160 10 0 ACAERN CO[C@@H](C)CCNc1ncnc(N)n1 308522781 573245301 /nfs/dbraw/zinc/24/53/01/573245301.db2.gz UUVKTYFBWJKOOW-LURJTMIESA-N 0 0 197.242 0.291 10 0 ACAERN CC(=O)Nc1ocnc1C(=O)N(C)C 238316198 573245307 /nfs/dbraw/zinc/24/53/07/573245307.db2.gz LHSVOKGGBLYSMZ-UHFFFAOYSA-N 0 0 197.194 0.335 10 0 ACAERN COCC[C@@H](C)N1C(=O)CN[C@@H]1C 129151509 573245314 /nfs/dbraw/zinc/24/53/14/573245314.db2.gz WEEIZFPDPVGKAU-SFYZADRCSA-N 0 0 186.255 0.189 10 0 ACAERN 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UPFLQWLLTVKDNJ-UHFFFAOYSA-N 0 0 194.234 0.403 10 0 ACAERN COC(=O)[C@@H]1C(=O)NCC[C@H]1C(C)C 215504992 573248489 /nfs/dbraw/zinc/24/84/89/573248489.db2.gz SXNMNSXRVNINSJ-YUMQZZPRSA-N 0 0 199.250 0.568 10 0 ACAERN CCC[C@]1(C(=O)[N-]C#N)CC[NH2+]C1 86075979 573248525 /nfs/dbraw/zinc/24/85/25/573248525.db2.gz AUXKLQSUVCSUSF-VIFPVBQESA-N 0 0 181.239 0.363 10 0 ACAERN CNCc1nc2c(N)cccn2n1 258609575 573248589 /nfs/dbraw/zinc/24/85/89/573248589.db2.gz TWJMKMKUJLVQPL-UHFFFAOYSA-N 0 0 177.211 0.031 10 0 ACAERN CN1C(=O)C(C)(C)C[C@]1(C)C(N)=O 238316750 573248591 /nfs/dbraw/zinc/24/85/91/573248591.db2.gz LTQLIVCSVLJZMJ-SECBINFHSA-N 0 0 184.239 0.119 10 0 ACAERN C[NH2+]C1(CC(=O)[N-]C#N)CCCCC1 86075923 573248593 /nfs/dbraw/zinc/24/85/93/573248593.db2.gz DOEHRCDTCKNPCJ-UHFFFAOYSA-N 0 0 195.266 0.896 10 0 ACAERN CS(=O)(=O)C[C@H](CO)C1CC1 258248799 573248630 /nfs/dbraw/zinc/24/86/30/573248630.db2.gz LVHPKKSURDZDNO-ZETCQYMHSA-N 0 0 178.253 0.050 10 0 ACAERN O=C1COCC[C@@H]1C(=O)C(F)(F)F 116137196 573248631 /nfs/dbraw/zinc/24/86/31/573248631.db2.gz LYPQKZNYVMXBLP-BYPYZUCNSA-N 0 0 196.124 0.723 10 0 ACAERN N#C[N-]C(=O)C[C@H]([NH3+])c1ccccc1 86075643 573248655 /nfs/dbraw/zinc/24/86/55/573248655.db2.gz CZDXTRNAEQWFJR-VIFPVBQESA-N 0 0 189.218 0.674 10 0 ACAERN C[C@@H](N)c1nc(C(=O)NC#N)cs1 86075795 573248682 /nfs/dbraw/zinc/24/86/82/573248682.db2.gz BJASFPOHZGKWOI-SCSAIBSYSA-N 0 0 196.235 0.374 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)C[C@@H]1C(C)C 215504407 573248700 /nfs/dbraw/zinc/24/87/00/573248700.db2.gz RDGXCVUSCHWDFM-SFYZADRCSA-N 0 0 199.250 0.710 10 0 ACAERN CCC[C@@H]1C/C(=C/NC(N)=O)C(=O)O1 105295804 573248706 /nfs/dbraw/zinc/24/87/06/573248706.db2.gz OQNYBDDNZDLKDZ-KXTMECRCSA-N 0 0 198.222 0.654 10 0 ACAERN COC(=O)[C@H]1CCNC(=O)C12CC2 215508936 573248708 /nfs/dbraw/zinc/24/87/08/573248708.db2.gz QQCDYCWHWGBYTB-ZCFIWIBFSA-N 0 0 183.207 0.076 10 0 ACAERN N#C[N-]C(=O)[C@H]1CCCC[C@@H]1C[NH3+] 86075848 573248716 /nfs/dbraw/zinc/24/87/16/573248716.db2.gz LBWNFSXHGPVBIR-SFYZADRCSA-N 0 0 181.239 0.349 10 0 ACAERN COC(=O)C1=C[C@@H]2CCC(=O)N2C1 238316464 573248718 /nfs/dbraw/zinc/24/87/18/573248718.db2.gz HPZKFEZRVLNKEN-ZETCQYMHSA-N 0 0 181.191 0.090 10 0 ACAERN CC(C)[C@H]1CSCC(=O)N1 258609616 573248730 /nfs/dbraw/zinc/24/87/30/573248730.db2.gz VSXGGPKOBLGSKC-ZCFIWIBFSA-N 0 0 159.254 0.874 10 0 ACAERN CN(CNN)C(C)(C)C 259053161 573248731 /nfs/dbraw/zinc/24/87/31/573248731.db2.gz KISQJXIVNBBMCE-UHFFFAOYSA-N 0 0 131.223 0.138 10 0 ACAERN CN1CC[N@@H+]2C[C@@H](CC(=O)[O-])C[C@@H]2C1 238317428 573248771 /nfs/dbraw/zinc/24/87/71/573248771.db2.gz JIDYBELHXNCLGZ-RKDXNWHRSA-N 0 0 198.266 0.097 10 0 ACAERN C[NH2+][C@@H](CNc1ccc[nH]1)C(=O)[O-] 259048372 573248798 /nfs/dbraw/zinc/24/87/98/573248798.db2.gz JUHULNRNKWFOHC-LURJTMIESA-N 0 0 183.211 0.099 10 0 ACAERN O=C1CCCNN1CCC1CC1 258609404 573248804 /nfs/dbraw/zinc/24/88/04/573248804.db2.gz VPLIZFBFKUOJCQ-UHFFFAOYSA-N 0 0 168.240 0.914 10 0 ACAERN Nc1cccc2c1C[C@@H](O)C(=O)N2 116210277 573248824 /nfs/dbraw/zinc/24/88/24/573248824.db2.gz DTPWKUZPRRLULE-MRVPVSSYSA-N 0 0 178.191 0.124 10 0 ACAERN C[C@H](O)Cc1cnc(CCCO)o1 258246660 573248832 /nfs/dbraw/zinc/24/88/32/573248832.db2.gz WNBXLMNQHHDHAQ-ZETCQYMHSA-N 0 0 185.223 0.523 10 0 ACAERN CCC1(C(=O)[N-]C#N)CC[NH2+]CC1 86076029 573248837 /nfs/dbraw/zinc/24/88/37/573248837.db2.gz NMXLUGYVKLQTGR-UHFFFAOYSA-N 0 0 181.239 0.363 10 0 ACAERN COC(=O)[C@]1(CCO)CCCCN1 257977237 573248854 /nfs/dbraw/zinc/24/88/54/573248854.db2.gz DVJXZPWFDVZDPK-SECBINFHSA-N 0 0 187.239 0.054 10 0 ACAERN OCC[C@@H](CO)C(F)(F)F 116142706 573248875 /nfs/dbraw/zinc/24/88/75/573248875.db2.gz JHMDYLDOXZRNCY-BYPYZUCNSA-N 0 0 158.119 0.540 10 0 ACAERN CC(C)(C)[C@H]1C[C@H](CO)C(=O)N1 215105202 573248892 /nfs/dbraw/zinc/24/88/92/573248892.db2.gz HYPHPVSSGKQHSR-RNFRBKRXSA-N 0 0 171.240 0.530 10 0 ACAERN CC[C@H](C)NC(=O)[C@@H](C)N1CCC1 308322291 573248894 /nfs/dbraw/zinc/24/88/94/573248894.db2.gz ZKBIRFQXADSONA-DTWKUNHWSA-N 0 0 184.283 0.995 10 0 ACAERN N#C[N-]C(=O)CCCCCC[NH3+] 86075877 573248947 /nfs/dbraw/zinc/24/89/47/573248947.db2.gz ZWJWSUZYLWBACH-UHFFFAOYSA-N 0 0 169.228 0.493 10 0 ACAERN C[C@H](O)[C@H](O)CC1CC1 235554683 573248959 /nfs/dbraw/zinc/24/89/59/573248959.db2.gz KXHQGVLQBLDZBT-CAHLUQPWSA-N 0 0 130.187 0.528 10 0 ACAERN C[C@H](NNC[C@@H](C)C1CC1)C(N)=O 308321908 573248967 /nfs/dbraw/zinc/24/89/67/573248967.db2.gz BTZDMVGOFHAJRY-RQJHMYQMSA-N 0 0 185.271 0.001 10 0 ACAERN CN1C(=O)C(C)(C)C[C@@]1(C)C(N)=O 238316720 573248987 /nfs/dbraw/zinc/24/89/87/573248987.db2.gz LTQLIVCSVLJZMJ-VIFPVBQESA-N 0 0 184.239 0.119 10 0 ACAERN CCc1cc(C(N)=O)cc(=O)n1C 238317576 573249031 /nfs/dbraw/zinc/24/90/31/573249031.db2.gz CESKTFNRWPAQAS-UHFFFAOYSA-N 0 0 180.207 0.047 10 0 ACAERN CCc1nc(N)nc(C(C)(C)OC)n1 86075581 573249065 /nfs/dbraw/zinc/24/90/65/573249065.db2.gz ULOGIPQNCNNVKZ-UHFFFAOYSA-N 0 0 196.254 0.898 10 0 ACAERN COC(C)(C)[C@@H](O)c1cnccn1 86072531 573249075 /nfs/dbraw/zinc/24/90/75/573249075.db2.gz UJIALHNFMDNYGM-QMMMGPOBSA-N 0 0 182.223 0.935 10 0 ACAERN Cc1ccc([C@@H]2NCCNC2=O)o1 82872362 573249078 /nfs/dbraw/zinc/24/90/78/573249078.db2.gz WRJVCFTTYMDYDP-QMMMGPOBSA-N 0 0 180.207 0.349 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1 86075685 573249107 /nfs/dbraw/zinc/24/91/07/573249107.db2.gz RJRDBQHEOMZORX-RQJHMYQMSA-N 0 0 167.212 0.101 10 0 ACAERN CCC1(CC)NC(=O)C[C@@H]1C(=O)OC 215503576 573249121 /nfs/dbraw/zinc/24/91/21/573249121.db2.gz CRVWHIOFADAMRM-SSDOTTSWSA-N 0 0 199.250 0.854 10 0 ACAERN ONCc1cccc2c1OCCO2 82873219 573249139 /nfs/dbraw/zinc/24/91/39/573249139.db2.gz XKWMJGYWTQEGCP-UHFFFAOYSA-N 0 0 181.191 0.937 10 0 ACAERN COC(=O)[C@H]1CC(=O)N[C@@H]1C(C)(C)C 215504142 573249969 /nfs/dbraw/zinc/24/99/69/573249969.db2.gz VDHAEPIUMYYBET-XPUUQOCRSA-N 0 0 199.250 0.710 10 0 ACAERN O=C(Nc1ncc[nH]1)C1CC=CC1 82866111 573249974 /nfs/dbraw/zinc/24/99/74/573249974.db2.gz BUSUQNUDBMPVKS-UHFFFAOYSA-N 0 0 177.207 0.736 10 0 ACAERN COC(=O)[C@H]1CNC(=O)C[C@H]1C1CC1 215502433 573249976 /nfs/dbraw/zinc/24/99/76/573249976.db2.gz NAKDQRJBXPZEFL-YUMQZZPRSA-N 0 0 197.234 0.322 10 0 ACAERN C[C@H](O)CN(C)c1ccc(N)c(N)c1 235554664 573249991 /nfs/dbraw/zinc/24/99/91/573249991.db2.gz OKXHGJNPXDZSFW-ZETCQYMHSA-N 0 0 195.266 0.668 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CCCC[C@H]1[NH3+] 86076037 573249995 /nfs/dbraw/zinc/24/99/95/573249995.db2.gz JAFIBTPSEHVGLT-RNFRBKRXSA-N 0 0 167.212 0.101 10 0 ACAERN N#C[N-]C(=O)C[NH2+]C1CCCC1 86075662 573249796 /nfs/dbraw/zinc/24/97/96/573249796.db2.gz RSSBVCAAFIMXNW-UHFFFAOYSA-N 0 0 167.212 0.116 10 0 ACAERN CCCc1cc(C)nc(C(N)=O)n1 259048666 573249802 /nfs/dbraw/zinc/24/98/02/573249802.db2.gz IXQNGLZDKCSSGN-UHFFFAOYSA-N 0 0 179.223 0.836 10 0 ACAERN CNc1ccc2c(n1)OCO2 238317364 573249838 /nfs/dbraw/zinc/24/98/38/573249838.db2.gz KSPXICQWNAPDIG-UHFFFAOYSA-N 0 0 152.153 0.852 10 0 ACAERN CCOC[C@H]1CC[C@H](CO)O1 116143529 573249851 /nfs/dbraw/zinc/24/98/51/573249851.db2.gz QKMXFAFNFGFKTB-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN Cc1ccc(N)c(C(=O)NC#N)c1 86075930 573249865 /nfs/dbraw/zinc/24/98/65/573249865.db2.gz IKRGVGHWKQKGSH-UHFFFAOYSA-N 0 0 175.191 0.788 10 0 ACAERN Cc1cc(C(=O)NC#N)ccc1N 86075753 573249879 /nfs/dbraw/zinc/24/98/79/573249879.db2.gz ZVIFVBCVXMKAKU-UHFFFAOYSA-N 0 0 175.191 0.788 10 0 ACAERN CN1CCN(c2ncccc2N)C1=O 238317010 573249882 /nfs/dbraw/zinc/24/98/82/573249882.db2.gz YTVXIPZTLYAWMD-UHFFFAOYSA-N 0 0 192.222 0.536 10 0 ACAERN CCS(=O)(=O)Cc1cnco1 258247996 573249909 /nfs/dbraw/zinc/24/99/09/573249909.db2.gz RCNWDDPZTDODIV-UHFFFAOYSA-N 0 0 175.209 0.609 10 0 ACAERN COC(=O)[C@@H]1CCNC(=O)C12CC2 215508885 573249939 /nfs/dbraw/zinc/24/99/39/573249939.db2.gz QQCDYCWHWGBYTB-LURJTMIESA-N 0 0 183.207 0.076 10 0 ACAERN C/C=C(/C)C(=O)NC[C@H](O)C(F)F 308322321 573249942 /nfs/dbraw/zinc/24/99/42/573249942.db2.gz ZLECXDVVKLIEPE-LMXCLXGDSA-N 0 0 193.193 0.695 10 0 ACAERN C[C@H](O)C[S@](=O)c1cccc(N)c1 235554767 573249948 /nfs/dbraw/zinc/24/99/48/573249948.db2.gz MTEZNFXDKKFHDU-CPFSXVBKSA-N 0 0 199.275 0.757 10 0 ACAERN C[C@@H](O)CCCn1cccc(N)c1=O 379631015 573250021 /nfs/dbraw/zinc/25/00/21/573250021.db2.gz NMPFLUSECRUNIA-MRVPVSSYSA-N 0 0 196.250 0.592 10 0 ACAERN CCC[C@@H](C)N(C)N[C@H](C)C(N)=O 308322056 573250050 /nfs/dbraw/zinc/25/00/50/573250050.db2.gz ZIZASVDIAUSUIA-HTQZYQBOSA-N 0 0 187.287 0.485 10 0 ACAERN CCC[C@H](C)N(C)N[C@@H](C)C(N)=O 308322059 573250067 /nfs/dbraw/zinc/25/00/67/573250067.db2.gz ZIZASVDIAUSUIA-YUMQZZPRSA-N 0 0 187.287 0.485 10 0 ACAERN CNC(=O)[C@@H]1C[C@H](C)CCC1=O 238316683 573250092 /nfs/dbraw/zinc/25/00/92/573250092.db2.gz WFHBBGPSXXRJRI-RNFRBKRXSA-N 0 0 169.224 0.738 10 0 ACAERN O=c1[nH]cccc1CCO 116159412 573250097 /nfs/dbraw/zinc/25/00/97/573250097.db2.gz UCMCDBAWQIVKTE-UHFFFAOYSA-N 0 0 139.154 0.322 10 0 ACAERN NNCNc1cccc(F)c1 258608994 573250109 /nfs/dbraw/zinc/25/01/09/573250109.db2.gz IJMQHKXITCEQPI-UHFFFAOYSA-N 0 0 155.176 0.658 10 0 ACAERN CNc1nc(C(C)(C)OC)no1 86075180 573250113 /nfs/dbraw/zinc/25/01/13/573250113.db2.gz TZLVEOZIPNRTSE-UHFFFAOYSA-N 0 0 171.200 0.993 10 0 ACAERN COC(=O)[C@H]1CC(=O)NC12CCCC2 215502747 573250115 /nfs/dbraw/zinc/25/01/15/573250115.db2.gz FHCJKEWDXRHRPE-SSDOTTSWSA-N 0 0 197.234 0.608 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N[C@H]1CC1CC1 215502171 573250132 /nfs/dbraw/zinc/25/01/32/573250132.db2.gz JZTNRDQSPDMUFX-SFYZADRCSA-N 0 0 197.234 0.464 10 0 ACAERN C[NH2+][C@H](CNc1ccc[nH]1)C(=O)[O-] 259048373 573250137 /nfs/dbraw/zinc/25/01/37/573250137.db2.gz JUHULNRNKWFOHC-ZCFIWIBFSA-N 0 0 183.211 0.099 10 0 ACAERN N#C[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1 86075677 573250141 /nfs/dbraw/zinc/25/01/41/573250141.db2.gz RJRDBQHEOMZORX-NKWVEPMBSA-N 0 0 167.212 0.101 10 0 ACAERN CCOC[C@@H]1CC[C@H](CO)O1 116143527 573250142 /nfs/dbraw/zinc/25/01/42/573250142.db2.gz QKMXFAFNFGFKTB-SFYZADRCSA-N 0 0 160.213 0.563 10 0 ACAERN C/C=C(\CC)C(=O)NC1(CO)CC1 308323000 573250172 /nfs/dbraw/zinc/25/01/72/573250172.db2.gz ZVXYDJYVVKTHPP-FPYGCLRLSA-N 0 0 183.251 0.984 10 0 ACAERN CC(=O)Nc1cncc(C)n1 116157751 573250798 /nfs/dbraw/zinc/25/07/98/573250798.db2.gz 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116168325 573251054 /nfs/dbraw/zinc/25/10/54/573251054.db2.gz LAINWKHIMOCWRM-UHFFFAOYSA-N 0 0 139.198 0.671 10 0 ACAERN Cc1ccc(C(=O)NC(N)=O)cc1N 86076219 573251073 /nfs/dbraw/zinc/25/10/73/573251073.db2.gz UEFHOWGFDYTYIE-UHFFFAOYSA-N 0 0 193.206 0.386 10 0 ACAERN CCN1CC(=O)NC[C@@H]1C(F)(F)F 258246235 573251076 /nfs/dbraw/zinc/25/10/76/573251076.db2.gz SPYKGXSXOBUSPJ-RXMQYKEDSA-N 0 0 196.172 0.369 10 0 ACAERN CC(=O)CC(=O)N(C)Cc1cc[nH]c1 259049888 573251080 /nfs/dbraw/zinc/25/10/80/573251080.db2.gz VQEMTHIPEDWCHY-UHFFFAOYSA-N 0 0 194.234 0.952 10 0 ACAERN CC(=O)C(O)(O)c1ccccc1 116142329 573251087 /nfs/dbraw/zinc/25/10/87/573251087.db2.gz BWZVNMRMYULPRE-UHFFFAOYSA-N 0 0 166.176 0.413 10 0 ACAERN OCC[C@H](CO)C(F)(F)F 116142708 573251092 /nfs/dbraw/zinc/25/10/92/573251092.db2.gz JHMDYLDOXZRNCY-SCSAIBSYSA-N 0 0 158.119 0.540 10 0 ACAERN COC(C)(C)[C@H](O)c1cncnc1 86072459 573251107 /nfs/dbraw/zinc/25/11/07/573251107.db2.gz NKMLXVJSSAEKNC-MRVPVSSYSA-N 0 0 182.223 0.935 10 0 ACAERN 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573251355 /nfs/dbraw/zinc/25/13/55/573251355.db2.gz FZRAOGUHCGAZNH-UHFFFAOYSA-N 0 0 196.210 0.371 10 0 ACAERN C[NH2+]C[C@H](C(=O)[O-])c1ccccc1O 258247319 573251387 /nfs/dbraw/zinc/25/13/87/573251387.db2.gz SKQBPBYNUNSRIX-QMMMGPOBSA-N 0 0 195.218 0.780 10 0 ACAERN Cc1ncc([C@H]([NH3+])CC(=O)[O-])cn1 82873366 573251395 /nfs/dbraw/zinc/25/13/95/573251395.db2.gz CYKSKZDFHBUUNF-SSDOTTSWSA-N 0 0 181.195 0.260 10 0 ACAERN CON(C)C(=O)CCOC(C)C 222936681 573251398 /nfs/dbraw/zinc/25/13/98/573251398.db2.gz HJJGYVABVAGJSM-UHFFFAOYSA-N 0 0 175.228 0.821 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CCCC[C@H]1C[NH3+] 86075847 573251403 /nfs/dbraw/zinc/25/14/03/573251403.db2.gz LBWNFSXHGPVBIR-JGVFFNPUSA-N 0 0 181.239 0.349 10 0 ACAERN CC(C)[C@H]1CC(=O)N[C@H]1CCCO 215112427 573251417 /nfs/dbraw/zinc/25/14/17/573251417.db2.gz VWKFOPHSDBUXST-BDAKNGLRSA-N 0 0 185.267 0.920 10 0 ACAERN CN[C@@H](NN)c1cc(C)ccc1C 259393195 573251428 /nfs/dbraw/zinc/25/14/28/573251428.db2.gz WLERRPZXEWYZHM-JTQLQIEISA-N 0 0 179.267 0.985 10 0 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194.181 0.892 10 0 ACAERN COCC[C@@H](C)C(=O)N[C@@H](C)CO 308327771 573253661 /nfs/dbraw/zinc/25/36/61/573253661.db2.gz GQJIYQNNTPJPHC-SFYZADRCSA-N 0 0 189.255 0.156 10 0 ACAERN COC(=O)C[C@H](C)NCc1nnco1 308530682 573252257 /nfs/dbraw/zinc/25/22/57/573252257.db2.gz RSWXAMXUGRERRP-LURJTMIESA-N 0 0 199.210 0.111 10 0 ACAERN CO[C@@H](C)CCNc1nccc(N)n1 308529517 573252273 /nfs/dbraw/zinc/25/22/73/573252273.db2.gz ZCAGBQRCUQTDPX-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN O=C([O-])[C@]1(CCCO)CCCC[NH2+]1 258249211 573252275 /nfs/dbraw/zinc/25/22/75/573252275.db2.gz SUTHNUWWYWNGQG-SECBINFHSA-N 0 0 187.239 0.356 10 0 ACAERN [O-][n+]1onc2nc(Cl)ccc21 116153847 573252290 /nfs/dbraw/zinc/25/22/90/573252290.db2.gz SPIXAVQNVIBUJL-UHFFFAOYSA-N 0 0 171.543 0.510 10 0 ACAERN CNc1cc(C)nc(C(N)=O)c1 116141461 573253682 /nfs/dbraw/zinc/25/36/82/573253682.db2.gz QDGYTTLABADPKJ-UHFFFAOYSA-N 0 0 165.196 0.531 10 0 ACAERN CN(C)C(=S)C=O 238318057 573252425 /nfs/dbraw/zinc/25/24/25/573252425.db2.gz 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/nfs/dbraw/zinc/25/24/92/573252492.db2.gz NWCISRWOSWANNS-LURJTMIESA-N 0 0 183.211 0.293 10 0 ACAERN OCc1ccc(-n2cnnn2)cc1 116206920 573252494 /nfs/dbraw/zinc/25/24/94/573252494.db2.gz BIWAMRPVQWWZLV-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN CN(C(=O)C=O)c1cc[nH]c1 258611489 573252507 /nfs/dbraw/zinc/25/25/07/573252507.db2.gz AWDBDANFBFDYIT-UHFFFAOYSA-N 0 0 152.153 0.176 10 0 ACAERN COC(=O)c1cc(C)nc(CO)c1 116139729 573252512 /nfs/dbraw/zinc/25/25/12/573252512.db2.gz AXSJUNJCDXDWCE-UHFFFAOYSA-N 0 0 181.191 0.669 10 0 ACAERN CN1C(=O)CN[C@@]1(C)C(C)(C)C 238318513 573252514 /nfs/dbraw/zinc/25/25/14/573252514.db2.gz FIYXPOXAINNKKD-SECBINFHSA-N 0 0 170.256 0.810 10 0 ACAERN Cc1c[nH]c([C@H]([NH3+])CCC(=O)[O-])n1 82875790 573252527 /nfs/dbraw/zinc/25/25/27/573252527.db2.gz MDRHDYAPFGIKLA-ZCFIWIBFSA-N 0 0 183.211 0.583 10 0 ACAERN CCOC[C@@H]1CC[C@@H](CO)O1 116143524 573252536 /nfs/dbraw/zinc/25/25/36/573252536.db2.gz QKMXFAFNFGFKTB-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN CONC(=O)/C=C\[C@H]1CCC=CO1 308327987 573252549 /nfs/dbraw/zinc/25/25/49/573252549.db2.gz GUQNXNWRUBDJPW-RPSMYOMKSA-N 0 0 183.207 0.913 10 0 ACAERN COC(=O)[C@@H](F)[C@H](O)C(C)C 258611383 573252588 /nfs/dbraw/zinc/25/25/88/573252588.db2.gz VYFQPHJXYXJABY-NTSWFWBYSA-N 0 0 164.176 0.514 10 0 ACAERN CON(C)C(=O)OC1CCOCC1 308327993 573252637 /nfs/dbraw/zinc/25/26/37/573252637.db2.gz GUXSOTIHSZTEKV-UHFFFAOYSA-N 0 0 189.211 0.795 10 0 ACAERN O=C1COCC[C@H]1C(=O)C(F)(F)F 116137194 573252644 /nfs/dbraw/zinc/25/26/44/573252644.db2.gz LYPQKZNYVMXBLP-SCSAIBSYSA-N 0 0 196.124 0.723 10 0 ACAERN CC[C@H]1[NH2+]C[C@@H]2CCCN2C1=O 238317791 573252645 /nfs/dbraw/zinc/25/26/45/573252645.db2.gz ZHIDFDWCTMNAJR-JGVFFNPUSA-N 0 0 168.240 0.359 10 0 ACAERN COCCc1nc([C@@H](C)CO)co1 257979914 573252666 /nfs/dbraw/zinc/25/26/66/573252666.db2.gz KVUVVOOYKTUOLC-ZETCQYMHSA-N 0 0 185.223 0.959 10 0 ACAERN CC(C)CN(C)C(=O)C=O 258613461 573252672 /nfs/dbraw/zinc/25/26/72/573252672.db2.gz BFDYPRKNHPPHBM-UHFFFAOYSA-N 0 0 143.186 0.300 10 0 ACAERN Cc1occc1C(=O)NC#N 86077569 573252678 /nfs/dbraw/zinc/25/26/78/573252678.db2.gz PYAQGVFXIPTBHM-UHFFFAOYSA-N 0 0 150.137 0.799 10 0 ACAERN C[C@H](CO)CNC(=O)OCC1CC1 308327595 573252680 /nfs/dbraw/zinc/25/26/80/573252680.db2.gz HUQOEINJOLPHHB-ZETCQYMHSA-N 0 0 187.239 0.751 10 0 ACAERN CC(=O)COC(=O)C[C@H](O)C(C)C 308328480 573252712 /nfs/dbraw/zinc/25/27/12/573252712.db2.gz IPWBAOKJBBRAII-QMMMGPOBSA-N 0 0 188.223 0.526 10 0 ACAERN N#CNC(=O)c1cc(C2CC2)on1 86077452 573252713 /nfs/dbraw/zinc/25/27/13/573252713.db2.gz QMKGPACLCZWVOE-UHFFFAOYSA-N 0 0 177.163 0.763 10 0 ACAERN CN[C@H](NN)c1cc(C)ccc1C 259393196 573252735 /nfs/dbraw/zinc/25/27/35/573252735.db2.gz WLERRPZXEWYZHM-SNVBAGLBSA-N 0 0 179.267 0.985 10 0 ACAERN C[C@H](CO)CN(C)C(=O)[C@@H]1C[C@@H]1C 308328099 573252736 /nfs/dbraw/zinc/25/27/36/573252736.db2.gz IFYCEWFYBXLJFJ-XHNCKOQMSA-N 0 0 185.267 0.729 10 0 ACAERN COC(=O)N[C@H]1C=C[C@H](O)C1 238318037 573252739 /nfs/dbraw/zinc/25/27/39/573252739.db2.gz 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/nfs/dbraw/zinc/25/33/18/573253318.db2.gz MVFQVALTVZBRIB-VIFPVBQESA-N 0 0 171.240 0.483 10 0 ACAERN CC[C@H]([NH2+]C[C@@H](O)C(=O)[O-])C(C)C 393558009 573253118 /nfs/dbraw/zinc/25/31/18/573253118.db2.gz TVBNFONLYQVBGF-JGVFFNPUSA-N 0 0 189.255 0.456 10 0 ACAERN Cc1ncsc1C(=O)NC#N 86077081 573253129 /nfs/dbraw/zinc/25/31/29/573253129.db2.gz AWPFGNFCZKDCGH-UHFFFAOYSA-N 0 0 167.193 0.662 10 0 ACAERN NC(=O)c1ccc(CC2(O)CC2)cc1 257979171 573253140 /nfs/dbraw/zinc/25/31/40/573253140.db2.gz DNAUZTAFZDYVNK-UHFFFAOYSA-N 0 0 191.230 0.853 10 0 ACAERN O=C1CN=C(c2ccc(Cl)cn2)N1 236048190 573253145 /nfs/dbraw/zinc/25/31/45/573253145.db2.gz YOFORLNFAIKGMS-UHFFFAOYSA-N 0 0 195.609 0.611 10 0 ACAERN C[C@H]1CCC[C@@](N)(C(=O)NC(N)=O)C1 86076435 573253147 /nfs/dbraw/zinc/25/31/47/573253147.db2.gz PICJNCWCANSKOD-RCOVLWMOSA-N 0 0 199.254 0.089 10 0 ACAERN Cc1nsc([C@H]2CNCCO2)n1 82878306 573253176 /nfs/dbraw/zinc/25/31/76/573253176.db2.gz QNKHHQQNVLBQMP-ZCFIWIBFSA-N 0 0 185.252 0.507 10 0 ACAERN Nc1cccc2c1C[C@H](O)C(=O)N2 116210279 573253248 /nfs/dbraw/zinc/25/32/48/573253248.db2.gz DTPWKUZPRRLULE-QMMMGPOBSA-N 0 0 178.191 0.124 10 0 ACAERN CN(C)c1c[nH+][n-]c2ncnc1-2 238318914 573253291 /nfs/dbraw/zinc/25/32/91/573253291.db2.gz INCWTIGTCMMBLQ-UHFFFAOYSA-N 0 0 163.184 0.419 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)CCOC 308328976 573253331 /nfs/dbraw/zinc/25/33/31/573253331.db2.gz HPGLSLXUQBBZPU-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN CCc1cc(C(N)=S)cc(=O)n1C 238317680 573253360 /nfs/dbraw/zinc/25/33/60/573253360.db2.gz XUWMPAMXGQBRLT-UHFFFAOYSA-N 0 0 196.275 0.582 10 0 ACAERN CCC(=O)C[C@@H](O)C(C)=O 116198212 573253381 /nfs/dbraw/zinc/25/33/81/573253381.db2.gz SUAOXERUOLNODJ-SSDOTTSWSA-N 0 0 144.170 0.306 10 0 ACAERN CN(C)c1ccno1 238318531 573253392 /nfs/dbraw/zinc/25/33/92/573253392.db2.gz UKOBZIYRPNNRMF-UHFFFAOYSA-N 0 0 112.132 0.741 10 0 ACAERN CC(C)(C)C[C@@H]1C[C@@H](CO)C(=O)N1 215111562 573253398 /nfs/dbraw/zinc/25/33/98/573253398.db2.gz ZYCQWQCPYOHJLX-YUMQZZPRSA-N 0 0 185.267 0.920 10 0 ACAERN Cc1cc(N(C)[C@H](C)CO)[nH+]cc1N 123911014 573253411 /nfs/dbraw/zinc/25/34/11/573253411.db2.gz XDHYBRXBFSUIDG-MRVPVSSYSA-N 0 0 195.266 0.789 10 0 ACAERN COCCc1cc(C=O)no1 259393503 573253443 /nfs/dbraw/zinc/25/34/43/573253443.db2.gz WWZBBLIPFCUENA-UHFFFAOYSA-N 0 0 155.153 0.676 10 0 ACAERN Cc1oncc1C(=O)NC#N 86077611 573253446 /nfs/dbraw/zinc/25/34/46/573253446.db2.gz UUSOYVNTBYZBJU-UHFFFAOYSA-N 0 0 151.125 0.194 10 0 ACAERN CC(C)c1nc2n(n1)C[C@@H](CO)CC2 258249323 573253447 /nfs/dbraw/zinc/25/34/47/573253447.db2.gz HOCONKSVCDJPDF-QMMMGPOBSA-N 0 0 195.266 0.956 10 0 ACAERN CCCc1nnsc1C(=O)NC#N 86077345 573253450 /nfs/dbraw/zinc/25/34/50/573253450.db2.gz PBNUQWNNUFEQAS-UHFFFAOYSA-N 0 0 196.235 0.701 10 0 ACAERN CC(C)C[C@@H]1[NH2+]CCN[C@@H]1C(=O)[O-] 259055333 573253459 /nfs/dbraw/zinc/25/34/59/573253459.db2.gz DHKBCJZSVBMTKN-YUMQZZPRSA-N 0 0 186.255 0.047 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)CCOC 308328975 573253461 /nfs/dbraw/zinc/25/34/61/573253461.db2.gz HPGLSLXUQBBZPU-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CCc1cc(C(N)=S)c(O)cn1 238317670 573253464 /nfs/dbraw/zinc/25/34/64/573253464.db2.gz HXIHDVOLMNQMJV-UHFFFAOYSA-N 0 0 182.248 0.984 10 0 ACAERN N#CNC(=O)c1ccncc1F 86077293 573253491 /nfs/dbraw/zinc/25/34/91/573253491.db2.gz KKWKCARKZIVCBT-UHFFFAOYSA-N 0 0 165.127 0.432 10 0 ACAERN O=C([O-])[C@H](C[NH2+]C1CC1)C1CC1 258251772 573253504 /nfs/dbraw/zinc/25/35/04/573253504.db2.gz LXCQHTKFAUISRK-MRVPVSSYSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@@H]1C[C@](O)(C(F)F)CO1 401848928 573253563 /nfs/dbraw/zinc/25/35/63/573253563.db2.gz VUCLUBBCCKUZJE-INEUFUBQSA-N 0 0 152.140 0.791 10 0 ACAERN COCCOCC(=O)OCC(F)F 308328198 573253567 /nfs/dbraw/zinc/25/35/67/573253567.db2.gz GZLQSONQPDNVIM-UHFFFAOYSA-N 0 0 198.165 0.458 10 0 ACAERN CC(C)C[C@@H]1CCNC(=O)[C@@H]1CO 215112690 573253608 /nfs/dbraw/zinc/25/36/08/573253608.db2.gz MKRQNVNDMWAOPJ-DTWKUNHWSA-N 0 0 185.267 0.777 10 0 ACAERN CN(C)C(=S)N(C)C(N)=S 238318188 573253614 /nfs/dbraw/zinc/25/36/14/573253614.db2.gz UUJDXGACOOKDJU-UHFFFAOYSA-N 0 0 177.298 0.008 10 0 ACAERN CNC(=O)[C@@H]1Oc2ccc(N)cc2O1 238318270 573254035 /nfs/dbraw/zinc/25/40/35/573254035.db2.gz SBGGBDJJLNVFSC-SECBINFHSA-N 0 0 194.190 0.112 10 0 ACAERN COc1ccc(C(=O)NC#N)cn1 86077455 573254038 /nfs/dbraw/zinc/25/40/38/573254038.db2.gz KNEDQEYVDGFBFL-UHFFFAOYSA-N 0 0 177.163 0.301 10 0 ACAERN CCc1ccnc2c(CO)cnn12 238317736 573254061 /nfs/dbraw/zinc/25/40/61/573254061.db2.gz ATOBNAAWSUMZSU-UHFFFAOYSA-N 0 0 177.207 0.784 10 0 ACAERN CN(C)C(=S)SCNC(N)=O 238318876 573254067 /nfs/dbraw/zinc/25/40/67/573254067.db2.gz NLROFXMFVVKFDU-UHFFFAOYSA-N 0 0 193.297 0.192 10 0 ACAERN N#CNC(=O)c1ccc[nH]1 86077458 573254099 /nfs/dbraw/zinc/25/40/99/573254099.db2.gz PAQPXNRLGZDRRQ-UHFFFAOYSA-N 0 0 135.126 0.226 10 0 ACAERN CC(C)C[C@H]1CCNC(=O)[C@@H]1CO 215112734 573254102 /nfs/dbraw/zinc/25/41/02/573254102.db2.gz MKRQNVNDMWAOPJ-RKDXNWHRSA-N 0 0 185.267 0.777 10 0 ACAERN CN1C[C@@H](CON)c2cc(O)ccc21 257979545 573254113 /nfs/dbraw/zinc/25/41/13/573254113.db2.gz HACAIXNVFSWPGQ-ZETCQYMHSA-N 0 0 194.234 0.816 10 0 ACAERN COC(=O)N[C@@H]1CC[C@@H](O)C1 238317722 573254119 /nfs/dbraw/zinc/25/41/19/573254119.db2.gz FRCHDHURFZJQGS-PHDIDXHHSA-N 0 0 159.185 0.256 10 0 ACAERN CN1CCNC(c2ccccc2)=[NH+]1 238317786 573254125 /nfs/dbraw/zinc/25/41/25/573254125.db2.gz FSBWRCZWQFNRGO-UHFFFAOYSA-N 0 0 175.235 0.883 10 0 ACAERN COc1ccc(O)c(CCO)c1OC 257979230 573255295 /nfs/dbraw/zinc/25/52/95/573255295.db2.gz DOEKZRZCUNTSFF-UHFFFAOYSA-N 0 0 198.218 0.944 10 0 ACAERN N#CNC(=O)c1ccoc1 86076807 573254198 /nfs/dbraw/zinc/25/41/98/573254198.db2.gz QMXWNDPWLJYVRA-UHFFFAOYSA-N 0 0 136.110 0.490 10 0 ACAERN CC(C)(C)C[C@H]1CNC(=O)[C@H]1CO 215111804 573254177 /nfs/dbraw/zinc/25/41/77/573254177.db2.gz XQMFHESIXRJZAD-YUMQZZPRSA-N 0 0 185.267 0.777 10 0 ACAERN CC(C)C[C@H]1CCNC(=O)[C@H]1CO 215112829 573254200 /nfs/dbraw/zinc/25/42/00/573254200.db2.gz MKRQNVNDMWAOPJ-BDAKNGLRSA-N 0 0 185.267 0.777 10 0 ACAERN CC(C)(C)[C@@H]1CNC(=O)C[C@H]1CO 215112170 573254213 /nfs/dbraw/zinc/25/42/13/573254213.db2.gz NKFALJLBUSDRGM-JGVFFNPUSA-N 0 0 185.267 0.777 10 0 ACAERN Cc1nc(C(=O)NC#N)cs1 86076944 573254214 /nfs/dbraw/zinc/25/42/14/573254214.db2.gz UOERNECTTUTBPR-UHFFFAOYSA-N 0 0 167.193 0.662 10 0 ACAERN CC[C@@H](O)C(=O)NCC(C)(C)OC 308328240 573254227 /nfs/dbraw/zinc/25/42/27/573254227.db2.gz HBCMMUVRVGBYAE-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN N#CNC(=O)c1ccc(CO)cc1 86077588 573254234 /nfs/dbraw/zinc/25/42/34/573254234.db2.gz HRMRHYKETMVDKA-UHFFFAOYSA-N 0 0 176.175 0.390 10 0 ACAERN CC(C)C[C@H]1CC(=O)NC[C@H]1CO 215112630 573254237 /nfs/dbraw/zinc/25/42/37/573254237.db2.gz FCDQKPVLTQHOBO-IUCAKERBSA-N 0 0 185.267 0.777 10 0 ACAERN CC(C)(C)[C@@H]1CC(=O)N[C@H]1CCO 215111965 573254241 /nfs/dbraw/zinc/25/42/41/573254241.db2.gz FVXZWNUJQKTVPG-SFYZADRCSA-N 0 0 185.267 0.920 10 0 ACAERN COC(=O)[C@@](C)(O)c1ccns1 259604413 573254245 /nfs/dbraw/zinc/25/42/45/573254245.db2.gz DEZXHQJFUVSYTH-ZETCQYMHSA-N 0 0 187.220 0.524 10 0 ACAERN N#CNC(=O)c1ccc2c(c1)OCO2 86077556 573254249 /nfs/dbraw/zinc/25/42/49/573254249.db2.gz KCSXPRLXVRNAKK-UHFFFAOYSA-N 0 0 190.158 0.626 10 0 ACAERN CC[N@H+](C)CCNC(=O)[C@@H]1C[C@@H]1C 308327792 573254258 /nfs/dbraw/zinc/25/42/58/573254258.db2.gz GRAWDEIXDSVBSB-DTWKUNHWSA-N 0 0 184.283 0.710 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1n1cnnc1CO 716641592 573254275 /nfs/dbraw/zinc/25/42/75/573254275.db2.gz UUWBLNGFLCBEFZ-XAVMHZPKSA-N 0 0 193.250 0.987 10 0 ACAERN CCCN(CC)C(=O)C(F)(F)CN 308328784 573254281 /nfs/dbraw/zinc/25/42/81/573254281.db2.gz JAVDYCGJXSCDJP-UHFFFAOYSA-N 0 0 194.225 0.839 10 0 ACAERN N#CNC(=O)c1ccc2[nH]cnc2c1 86077372 573254305 /nfs/dbraw/zinc/25/43/05/573254305.db2.gz PEKWFTSVIIVCDZ-UHFFFAOYSA-N 0 0 186.174 0.774 10 0 ACAERN O=C1[C@@H]2[C@@H](CO)[C@@H]2CN1C1CCCC1 259054582 573254327 /nfs/dbraw/zinc/25/43/27/573254327.db2.gz BATOXSORIFWLME-GUBZILKMSA-N 0 0 195.262 0.626 10 0 ACAERN CNC(N)N=NCc1ccccc1 238318707 573254359 /nfs/dbraw/zinc/25/43/59/573254359.db2.gz BUZJXPGUXXWEDR-UHFFFAOYSA-N 0 0 178.239 0.435 10 0 ACAERN CC[N@H+](C)CCNC(=O)[C@@H]1C[C@H]1C 308327794 573254382 /nfs/dbraw/zinc/25/43/82/573254382.db2.gz GRAWDEIXDSVBSB-RKDXNWHRSA-N 0 0 184.283 0.710 10 0 ACAERN Nc1cccc2c1C[C@@H](O)[C@@H](O)C2 116213894 573254388 /nfs/dbraw/zinc/25/43/88/573254388.db2.gz PGXKQGDGUVKMMJ-VHSXEESVSA-N 0 0 179.219 0.089 10 0 ACAERN Cc1ccc(C(=O)NC#N)o1 86077727 573254408 /nfs/dbraw/zinc/25/44/08/573254408.db2.gz PEPWXPSEDVZVSC-UHFFFAOYSA-N 0 0 150.137 0.799 10 0 ACAERN C[C@@H]1CCC[C@@](N)(C(=O)NC(N)=O)C1 86076433 573254433 /nfs/dbraw/zinc/25/44/33/573254433.db2.gz PICJNCWCANSKOD-MUWHJKNJSA-N 0 0 199.254 0.089 10 0 ACAERN NC(=O)NC(=O)c1ccc(N)c(F)c1 86076410 573254447 /nfs/dbraw/zinc/25/44/47/573254447.db2.gz DZEFBKAZNLNUEO-UHFFFAOYSA-N 0 0 197.169 0.216 10 0 ACAERN Cc1ccc(N)c(C(=O)NC(N)=O)c1 86076447 573254452 /nfs/dbraw/zinc/25/44/52/573254452.db2.gz IVUOBKVSEAMKHK-UHFFFAOYSA-N 0 0 193.206 0.386 10 0 ACAERN CC[C@@]1(C)CCNC(=O)N1 258611179 573254456 /nfs/dbraw/zinc/25/44/56/573254456.db2.gz VUJRWINOXDXYSH-ZETCQYMHSA-N 0 0 142.202 0.858 10 0 ACAERN CC(C)(C)C[C@@H]1CNC(=O)[C@H]1CO 215111764 573254462 /nfs/dbraw/zinc/25/44/62/573254462.db2.gz XQMFHESIXRJZAD-SFYZADRCSA-N 0 0 185.267 0.777 10 0 ACAERN CCOC(=O)CCC(=O)N1CC=CC1 308530375 573254471 /nfs/dbraw/zinc/25/44/71/573254471.db2.gz ZKFYWGJJTHYVHK-UHFFFAOYSA-N 0 0 197.234 0.728 10 0 ACAERN N#CNC(=O)c1cccc(O)c1 86077153 573254494 /nfs/dbraw/zinc/25/44/94/573254494.db2.gz OQUFXLRYYCCKOJ-UHFFFAOYSA-N 0 0 162.148 0.603 10 0 ACAERN COC(=O)N[C@@H]1CC[C@H](O)C1 238317787 573254504 /nfs/dbraw/zinc/25/45/04/573254504.db2.gz FRCHDHURFZJQGS-RITPCOANSA-N 0 0 159.185 0.256 10 0 ACAERN CC1(CCO)C(=O)CCCC1=O 642883356 573254505 /nfs/dbraw/zinc/25/45/05/573254505.db2.gz SDLRCHBQVHJYLO-UHFFFAOYSA-N 0 0 170.208 0.697 10 0 ACAERN COC(=O)[C@@H](C)c1c[nH]nc1C 259604425 573255317 /nfs/dbraw/zinc/25/53/17/573255317.db2.gz DFAVREHIQKFSKQ-YFKPBYRVSA-N 0 0 168.196 0.995 10 0 ACAERN CC[C@H](O)c1cnn(CC)n1 238318406 573254521 /nfs/dbraw/zinc/25/45/21/573254521.db2.gz IWLAURSJYLXJQE-ZETCQYMHSA-N 0 0 155.201 0.741 10 0 ACAERN C/C=C/[C@@H]1C[C@@H](NC(=O)OC)C(=O)O1 238318118 573254554 /nfs/dbraw/zinc/25/45/54/573254554.db2.gz JOTXQYNQHVHKFE-KYNVUQBWSA-N 0 0 199.206 0.603 10 0 ACAERN Cc1ccc(C(=O)NC#N)cc1O 86077285 573254573 /nfs/dbraw/zinc/25/45/73/573254573.db2.gz YPJNQORVZFOEKT-UHFFFAOYSA-N 0 0 176.175 0.912 10 0 ACAERN CC(C)(C)[C@H]1CNC(=O)C[C@H]1CO 215112214 573254576 /nfs/dbraw/zinc/25/45/76/573254576.db2.gz NKFALJLBUSDRGM-YUMQZZPRSA-N 0 0 185.267 0.777 10 0 ACAERN CC(C)c1nncnc1N 259394787 573254585 /nfs/dbraw/zinc/25/45/85/573254585.db2.gz YEXPKCJFQHIIPI-UHFFFAOYSA-N 0 0 138.174 0.577 10 0 ACAERN Nc1ccc2c(c1)OC[C@H](O)C2 258488288 573254597 /nfs/dbraw/zinc/25/45/97/573254597.db2.gz JSXLLJCVBJBOQP-MRVPVSSYSA-N 0 0 165.192 0.565 10 0 ACAERN CN(C)c1c[nH+][n-]c2nncc1-2 238318904 573254608 /nfs/dbraw/zinc/25/46/08/573254608.db2.gz IYIXBSVFDFAIFD-UHFFFAOYSA-N 0 0 163.184 0.419 10 0 ACAERN CC(C)(C)C[C@H]1C[C@H](CO)C(=O)N1 215111515 573254619 /nfs/dbraw/zinc/25/46/19/573254619.db2.gz ZYCQWQCPYOHJLX-HTQZYQBOSA-N 0 0 185.267 0.920 10 0 ACAERN CN(C)c1cc(C(=O)NC#N)ccn1 86076954 573254624 /nfs/dbraw/zinc/25/46/24/573254624.db2.gz FCBILQJPSRPZJL-UHFFFAOYSA-N 0 0 190.206 0.358 10 0 ACAERN CN1C[C@H](CON)c2cc(O)ccc21 257979543 573254626 /nfs/dbraw/zinc/25/46/26/573254626.db2.gz HACAIXNVFSWPGQ-SSDOTTSWSA-N 0 0 194.234 0.816 10 0 ACAERN O=S1(=O)CCC[C@H]1/C=C\CCO 258260144 573254628 /nfs/dbraw/zinc/25/46/28/573254628.db2.gz REPWJJAXZPOPHT-IHDKTBNVSA-N 0 0 190.264 0.502 10 0 ACAERN COc1ccc2c(c1)C[C@H](CON)O2 258251499 573255320 /nfs/dbraw/zinc/25/53/20/573255320.db2.gz XVFVXAGFZAUNOV-SECBINFHSA-N 0 0 195.218 0.889 10 0 ACAERN CCCOC[C@@H](O)Cc1cnn(C)n1 308529818 573254673 /nfs/dbraw/zinc/25/46/73/573254673.db2.gz QGUXVVVAGBJMRP-VIFPVBQESA-N 0 0 199.254 0.145 10 0 ACAERN CN(C)c1ccc(C(=O)NC#N)cc1 86077707 573255322 /nfs/dbraw/zinc/25/53/22/573255322.db2.gz SFWWHMUCFZZJRF-UHFFFAOYSA-N 0 0 189.218 0.963 10 0 ACAERN O=c1nc(C[C@@H]2CCCO2)o[nH]1 257979661 573254701 /nfs/dbraw/zinc/25/47/01/573254701.db2.gz KSXHHIZQVYSHAT-YFKPBYRVSA-N 0 0 170.168 0.497 10 0 ACAERN CCO[C@H]1C[C@H]1NC(=O)CCOC 308328977 573254748 /nfs/dbraw/zinc/25/47/48/573254748.db2.gz HPGLSLXUQBBZPU-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@H](C)Cc1nc(C)cc(CO)n1 129188565 573254762 /nfs/dbraw/zinc/25/47/62/573254762.db2.gz FHMMHUZSCKRYAQ-MRVPVSSYSA-N 0 0 196.250 0.855 10 0 ACAERN CCC(CC)NC(=O)CN(C)OC 308327734 573254794 /nfs/dbraw/zinc/25/47/94/573254794.db2.gz GNPJSWFCUMYKRD-UHFFFAOYSA-N 0 0 188.271 0.784 10 0 ACAERN COC(=O)N[C@H]1C=C[C@@H](O)C1 238318340 573254804 /nfs/dbraw/zinc/25/48/04/573254804.db2.gz NGNMKZSOLSIOJR-NTSWFWBYSA-N 0 0 157.169 0.032 10 0 ACAERN COC(=O)[C@@H](F)[C@@H](O)C(C)C 258611391 573254807 /nfs/dbraw/zinc/25/48/07/573254807.db2.gz VYFQPHJXYXJABY-WDSKDSINSA-N 0 0 164.176 0.514 10 0 ACAERN C[C@@H]1CCC[C@](N)(C(=O)NC(N)=O)C1 86076430 573254808 /nfs/dbraw/zinc/25/48/08/573254808.db2.gz PICJNCWCANSKOD-HZGVNTEJSA-N 0 0 199.254 0.089 10 0 ACAERN COc1ccccc1C(=O)NC#N 86077549 573254866 /nfs/dbraw/zinc/25/48/66/573254866.db2.gz BSZDHNBCRODWKO-UHFFFAOYSA-N 0 0 176.175 0.906 10 0 ACAERN CCOC(=O)Cn1nnc2c1CCC2 259604455 573254883 /nfs/dbraw/zinc/25/48/83/573254883.db2.gz DFHAKGMYNUCGPL-UHFFFAOYSA-N 0 0 195.222 0.330 10 0 ACAERN CC(C)[C@H]1CC(=O)N[C@@H]1CCCO 215112332 573254891 /nfs/dbraw/zinc/25/48/91/573254891.db2.gz VWKFOPHSDBUXST-RKDXNWHRSA-N 0 0 185.267 0.920 10 0 ACAERN Cc1ccn2nc(C(N)=O)nc2c1 259395048 573254902 /nfs/dbraw/zinc/25/49/02/573254902.db2.gz HLZOVTNSLDXNCL-UHFFFAOYSA-N 0 0 176.179 0.137 10 0 ACAERN O=S1(=O)CCC[C@@H]1/C=C\CCO 258260140 573254906 /nfs/dbraw/zinc/25/49/06/573254906.db2.gz REPWJJAXZPOPHT-HEZXMNBVSA-N 0 0 190.264 0.502 10 0 ACAERN CON(C)Cc1nnnn1C(C)C 308327708 573254962 /nfs/dbraw/zinc/25/49/62/573254962.db2.gz GMZGETKADIIRSF-UHFFFAOYSA-N 0 0 185.231 0.247 10 0 ACAERN CN(C)C(=S)SCC(N)=S 238318785 573254967 /nfs/dbraw/zinc/25/49/67/573254967.db2.gz VUCLUHHLAQQRPK-UHFFFAOYSA-N 0 0 194.350 0.852 10 0 ACAERN CC(C)(C)C[C@H]1C[C@@H](CO)C(=O)N1 215111608 573254978 /nfs/dbraw/zinc/25/49/78/573254978.db2.gz ZYCQWQCPYOHJLX-JGVFFNPUSA-N 0 0 185.267 0.920 10 0 ACAERN CC[C@H](O)CO[C@H](C)[C@H](C)O 387540174 573254981 /nfs/dbraw/zinc/25/49/81/573254981.db2.gz FUNSPMKDFMMJFP-RNJXMRFFSA-N 0 0 162.229 0.543 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)NC#N 86077282 573255002 /nfs/dbraw/zinc/25/50/02/573255002.db2.gz GRCWZHSNPVISFO-UHFFFAOYSA-N 0 0 164.168 0.237 10 0 ACAERN COC(=O)N[C@@H]1CC[C@@](C)(O)C1 238317765 573255017 /nfs/dbraw/zinc/25/50/17/573255017.db2.gz KPBGMDFCEAWFLT-HTRCEHHLSA-N 0 0 173.212 0.646 10 0 ACAERN COc1ncccc1C(=O)NC#N 86076924 573255019 /nfs/dbraw/zinc/25/50/19/573255019.db2.gz DPUXLIHVTUKFGQ-UHFFFAOYSA-N 0 0 177.163 0.301 10 0 ACAERN CC(=O)COC(=O)C[C@@H](O)C(C)C 308328479 573255032 /nfs/dbraw/zinc/25/50/32/573255032.db2.gz IPWBAOKJBBRAII-MRVPVSSYSA-N 0 0 188.223 0.526 10 0 ACAERN CC[N@H+](C)CCNC(=O)[C@H]1C[C@H]1C 308327791 573255050 /nfs/dbraw/zinc/25/50/50/573255050.db2.gz GRAWDEIXDSVBSB-BDAKNGLRSA-N 0 0 184.283 0.710 10 0 ACAERN Cn1cccc1C(=O)NC#N 86077073 573255052 /nfs/dbraw/zinc/25/50/52/573255052.db2.gz FACFBAUYNXTWPB-UHFFFAOYSA-N 0 0 149.153 0.236 10 0 ACAERN O=CNc1ccc(CO)cc1 82878843 573255056 /nfs/dbraw/zinc/25/50/56/573255056.db2.gz USBFXZVFMKYMNB-UHFFFAOYSA-N 0 0 151.165 0.747 10 0 ACAERN C/C=C/[C@H]1C[C@@H](NC(=O)OC)C(=O)O1 238318384 573255092 /nfs/dbraw/zinc/25/50/92/573255092.db2.gz JOTXQYNQHVHKFE-HKFDCFJWSA-N 0 0 199.206 0.603 10 0 ACAERN CN1C[C@@H](O)CN1c1ccccc1 238318509 573255343 /nfs/dbraw/zinc/25/53/43/573255343.db2.gz ATWOPPXIPVVWQV-SNVBAGLBSA-N 0 0 178.235 0.714 10 0 ACAERN NC(=O)NC(=O)Cc1cccc(N)c1 86076344 573255113 /nfs/dbraw/zinc/25/51/13/573255113.db2.gz PCNJJLIKPIZLED-UHFFFAOYSA-N 0 0 193.206 0.006 10 0 ACAERN C[C@H]1CCC[C@](N)(C(=O)NC(N)=O)C1 86076432 573255129 /nfs/dbraw/zinc/25/51/29/573255129.db2.gz PICJNCWCANSKOD-IMTBSYHQSA-N 0 0 199.254 0.089 10 0 ACAERN CO[C@H](C)CCNc1nccc(N)n1 308529516 573255171 /nfs/dbraw/zinc/25/51/71/573255171.db2.gz ZCAGBQRCUQTDPX-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN CCc1ccnc2[nH]c(=O)[nH]c12 238317652 573255181 /nfs/dbraw/zinc/25/51/81/573255181.db2.gz YATZPIUCXUZFST-UHFFFAOYSA-N 0 0 163.180 0.814 10 0 ACAERN COC(=O)N[C@@H]1CC[C@](C)(O)C1 238317812 573255350 /nfs/dbraw/zinc/25/53/50/573255350.db2.gz KPBGMDFCEAWFLT-SVRRBLITSA-N 0 0 173.212 0.646 10 0 ACAERN C[C@H](CO)CN(C)C(=O)[C@@H]1C[C@H]1C 308328098 573255198 /nfs/dbraw/zinc/25/51/98/573255198.db2.gz IFYCEWFYBXLJFJ-DJLDLDEBSA-N 0 0 185.267 0.729 10 0 ACAERN COc1cc(C=O)c(CO)cc1O 257979176 573255223 /nfs/dbraw/zinc/25/52/23/573255223.db2.gz DNCYCLOOZKELQS-UHFFFAOYSA-N 0 0 182.175 0.706 10 0 ACAERN CCc1cc(C(=O)[O-])nc(C[NH3+])n1 238318801 573255288 /nfs/dbraw/zinc/25/52/88/573255288.db2.gz UXZOJNGJOVRXHQ-UHFFFAOYSA-N 0 0 181.195 0.196 10 0 ACAERN Cc1nc(NC#N)cc(N(C)C)n1 258613331 573256198 /nfs/dbraw/zinc/25/61/98/573256198.db2.gz CEXXQEYMAZGIFJ-UHFFFAOYSA-N 0 0 177.211 0.744 10 0 ACAERN CC(C)(C)[C@@H]1CNC(=O)C[C@@H]1CO 215112071 573255838 /nfs/dbraw/zinc/25/58/38/573255838.db2.gz NKFALJLBUSDRGM-HTQZYQBOSA-N 0 0 185.267 0.777 10 0 ACAERN O=C([O-])[C@@]1(CCCO)CCCC[NH2+]1 258249213 573255858 /nfs/dbraw/zinc/25/58/58/573255858.db2.gz SUTHNUWWYWNGQG-VIFPVBQESA-N 0 0 187.239 0.356 10 0 ACAERN COCc1cc(C(=O)NC#N)no1 86077528 573255860 /nfs/dbraw/zinc/25/58/60/573255860.db2.gz LXMQXZLQLYALLS-UHFFFAOYSA-N 0 0 181.151 0.032 10 0 ACAERN NS(=O)(=O)c1ncccc1C1CC1 642883159 573255901 /nfs/dbraw/zinc/25/59/01/573255901.db2.gz FXHMWTKEVZDMIK-UHFFFAOYSA-N 0 0 198.247 0.606 10 0 ACAERN CN(CCc1cccnc1)C(=O)C=O 258611625 573255921 /nfs/dbraw/zinc/25/59/21/573255921.db2.gz BAFDLIHHUSIGNA-UHFFFAOYSA-N 0 0 192.218 0.281 10 0 ACAERN CN(C)C(=S)C=CO 238319040 573256176 /nfs/dbraw/zinc/25/61/76/573256176.db2.gz FMJQGONKRFRICN-ONEGZZNKSA-N 0 0 131.200 0.947 10 0 ACAERN CCCCCNC(=O)CNOCC 308327762 573255974 /nfs/dbraw/zinc/25/59/74/573255974.db2.gz GPINQZDZFIRSCN-UHFFFAOYSA-N 0 0 188.271 0.834 10 0 ACAERN Nc1cnc2cc(CO)[nH]c2c1 258613418 573256003 /nfs/dbraw/zinc/25/60/03/573256003.db2.gz WAHWBLSVTYIVQN-UHFFFAOYSA-N 0 0 163.180 0.637 10 0 ACAERN CO[C@@H](C)Cc1nc(C)cc(CO)n1 129188753 573256005 /nfs/dbraw/zinc/25/60/05/573256005.db2.gz FHMMHUZSCKRYAQ-QMMMGPOBSA-N 0 0 196.250 0.855 10 0 ACAERN O=C1O[C@@H]2CC=CC[C@@H]2C[C@H]1O 105307055 573256027 /nfs/dbraw/zinc/25/60/27/573256027.db2.gz GVZNYXJHAHYXMW-BWZBUEFSSA-N 0 0 168.192 0.629 10 0 ACAERN O=C([O-])[C@@H](C[NH2+]C1CC1)C1CC1 258251776 573256181 /nfs/dbraw/zinc/25/61/81/573256181.db2.gz LXCQHTKFAUISRK-QMMMGPOBSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@@H](CO)CNC(=O)OCC1CC1 308327594 573256047 /nfs/dbraw/zinc/25/60/47/573256047.db2.gz HUQOEINJOLPHHB-SSDOTTSWSA-N 0 0 187.239 0.751 10 0 ACAERN COc1cccc(C(=O)NC#N)c1O 86077590 573256057 /nfs/dbraw/zinc/25/60/57/573256057.db2.gz VSXALKWWHCRPOP-UHFFFAOYSA-N 0 0 192.174 0.612 10 0 ACAERN Cc1cccc(C(=O)NC#N)n1 86077620 573256069 /nfs/dbraw/zinc/25/60/69/573256069.db2.gz BGLMWVDGKSREJE-UHFFFAOYSA-N 0 0 161.164 0.601 10 0 ACAERN Cn1cc(C[NH2+]C2CC2)nc1C(=O)[O-] 258250773 573256085 /nfs/dbraw/zinc/25/60/85/573256085.db2.gz RGMZMMBVKLXZEN-UHFFFAOYSA-N 0 0 195.222 0.370 10 0 ACAERN Cc1cc(C(=O)NC#N)no1 86077229 573256183 /nfs/dbraw/zinc/25/61/83/573256183.db2.gz PELFHMDKLRZXMA-UHFFFAOYSA-N 0 0 151.125 0.194 10 0 ACAERN N#CNC(=O)c1ccncc1Cl 86077049 573256096 /nfs/dbraw/zinc/25/60/96/573256096.db2.gz GTQZLUZLXNCEAW-UHFFFAOYSA-N 0 0 181.582 0.946 10 0 ACAERN COC(=O)NCCNc1ccncn1 308328725 573256098 /nfs/dbraw/zinc/25/60/98/573256098.db2.gz IXHCWLSWUYRLRU-UHFFFAOYSA-N 0 0 196.210 0.245 10 0 ACAERN CCc1cc2nc(N)nn2c(C)n1 238319178 573256114 /nfs/dbraw/zinc/25/61/14/573256114.db2.gz YVZBICQZDURITF-UHFFFAOYSA-N 0 0 177.211 0.577 10 0 ACAERN CO[C@H](C)Cc1ncc(CO)cn1 129187903 573256116 /nfs/dbraw/zinc/25/61/16/573256116.db2.gz XIBMLUYEPBSORI-SSDOTTSWSA-N 0 0 182.223 0.546 10 0 ACAERN COC(=O)[C@H](F)[C@@H](O)C(C)C 258611388 573256150 /nfs/dbraw/zinc/25/61/50/573256150.db2.gz VYFQPHJXYXJABY-RITPCOANSA-N 0 0 164.176 0.514 10 0 ACAERN N#CNC(=O)c1cn2ccccc2n1 86076758 573256203 /nfs/dbraw/zinc/25/62/03/573256203.db2.gz NRHJXNSZUKTHSV-UHFFFAOYSA-N 0 0 186.174 0.545 10 0 ACAERN Cc1cnoc1C(=O)NC#N 86077674 573256211 /nfs/dbraw/zinc/25/62/11/573256211.db2.gz CINCELTYBHQQCA-UHFFFAOYSA-N 0 0 151.125 0.194 10 0 ACAERN CCN1Cc2nn(CC)c(N)c2C1 257981391 573256777 /nfs/dbraw/zinc/25/67/77/573256777.db2.gz ZSOFDDOIIXJAEY-UHFFFAOYSA-N 0 0 180.255 0.821 10 0 ACAERN O=C1N[C@@H](C2CCC2)CN1CCO 259398301 573256757 /nfs/dbraw/zinc/25/67/57/573256757.db2.gz KEMAUROLQMTVAG-MRVPVSSYSA-N 0 0 184.239 0.173 10 0 ACAERN Nc1ncsc1C(=O)NC1CC1 257980782 573256758 /nfs/dbraw/zinc/25/67/58/573256758.db2.gz WWGJLBXYYREWPS-UHFFFAOYSA-N 0 0 183.236 0.618 10 0 ACAERN Cc1cc(C(=O)NC#N)on1 86077732 573256357 /nfs/dbraw/zinc/25/63/57/573256357.db2.gz ZSNMLLOSOJTFLL-UHFFFAOYSA-N 0 0 151.125 0.194 10 0 ACAERN CC(C)/C(=C/c1cn(C)nn1)CO 308328076 573256389 /nfs/dbraw/zinc/25/63/89/573256389.db2.gz IEOAXHIVNLGAQJ-XBXARRHUSA-N 0 0 181.239 0.847 10 0 ACAERN O=C1NCC[C@@H](C2CCCC2)[C@@H]1CO 215117701 573256428 /nfs/dbraw/zinc/25/64/28/573256428.db2.gz YSWSHGQUVKHOMM-UWVGGRQHSA-N 0 0 197.278 0.921 10 0 ACAERN CONC(=O)/C=C\[C@@H]1CCC=CO1 308327988 573256439 /nfs/dbraw/zinc/25/64/39/573256439.db2.gz GUQNXNWRUBDJPW-SLGIHZDVSA-N 0 0 183.207 0.913 10 0 ACAERN C[C@H](CO)CN(C)C(=O)[C@H]1C[C@H]1C 308328100 573256765 /nfs/dbraw/zinc/25/67/65/573256765.db2.gz IFYCEWFYBXLJFJ-YIZRAAEISA-N 0 0 185.267 0.729 10 0 ACAERN C[C@H](CO)CN(C)C(=O)[C@H]1C[C@@H]1C 308328097 573256459 /nfs/dbraw/zinc/25/64/59/573256459.db2.gz IFYCEWFYBXLJFJ-CIUDSAMLSA-N 0 0 185.267 0.729 10 0 ACAERN CC[C@@H](CO)c1ncccn1 259053383 573256492 /nfs/dbraw/zinc/25/64/92/573256492.db2.gz AAHZIJCAWZAXGC-ZETCQYMHSA-N 0 0 152.197 0.963 10 0 ACAERN OCC(F)(F)[C@H]1CCCO1 258613282 573256494 /nfs/dbraw/zinc/25/64/94/573256494.db2.gz VZSARISWLUOENV-RXMQYKEDSA-N 0 0 152.140 0.793 10 0 ACAERN CC(C)C[C@H]1[NH2+]CCN[C@H]1C(=O)[O-] 259055328 573256514 /nfs/dbraw/zinc/25/65/14/573256514.db2.gz DHKBCJZSVBMTKN-HTQZYQBOSA-N 0 0 186.255 0.047 10 0 ACAERN CNC(=O)N1Cc2ccc(N)cc2C1 116322687 573256558 /nfs/dbraw/zinc/25/65/58/573256558.db2.gz YJSYVMYYQFOYPV-UHFFFAOYSA-N 0 0 191.234 0.924 10 0 ACAERN C[C@@H](O)C(C)(C)[C@H](O)C(C)(C)CO 238421043 573256580 /nfs/dbraw/zinc/25/65/80/573256580.db2.gz APHFFCPOGBFTHU-HTQZYQBOSA-N 0 0 190.283 0.773 10 0 ACAERN O=C1NC[C@H](C2CCCCC2)[C@H]1CO 215116595 573256588 /nfs/dbraw/zinc/25/65/88/573256588.db2.gz ZNAOUMPPIHXILZ-NXEZZACHSA-N 0 0 197.278 0.921 10 0 ACAERN COC(=O)CNc1coc(C)cc1=O 238319474 573256592 /nfs/dbraw/zinc/25/65/92/573256592.db2.gz PAHQXNIIBCNALA-UHFFFAOYSA-N 0 0 197.190 0.533 10 0 ACAERN CN1C(=O)Cc2cc(N)cnc21 238319595 573256602 /nfs/dbraw/zinc/25/66/02/573256602.db2.gz FXKPNZMMGZSWQG-UHFFFAOYSA-N 0 0 163.180 0.183 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]2C[C@H]2C[NH2+]1 258613396 573256646 /nfs/dbraw/zinc/25/66/46/573256646.db2.gz WAGJIBZVKIAVFL-SRQIZXRXSA-N 0 0 141.170 0.069 10 0 ACAERN NCC(=O)c1scc2c1OCO2 82877930 573256647 /nfs/dbraw/zinc/25/66/47/573256647.db2.gz NIGWEPZUDLJGQH-UHFFFAOYSA-N 0 0 185.204 0.618 10 0 ACAERN CNc1nc2c(c(=O)[nH]1)CSC2 116320216 573256728 /nfs/dbraw/zinc/25/67/28/573256728.db2.gz HPGGILYHASDBLJ-UHFFFAOYSA-N 0 0 183.236 0.558 10 0 ACAERN O=C1NCC[C@@H](C2CCCC2)[C@H]1CO 215117605 573256735 /nfs/dbraw/zinc/25/67/35/573256735.db2.gz YSWSHGQUVKHOMM-VHSXEESVSA-N 0 0 197.278 0.921 10 0 ACAERN O=C1N[C@H](C[C@@H]2CCCO2)CO1 258264150 573257674 /nfs/dbraw/zinc/25/76/74/573257674.db2.gz ICJJLOAHMDQWEH-RQJHMYQMSA-N 0 0 171.196 0.664 10 0 ACAERN Nc1c(C2CC2)cn[nH]c1=O 257980506 573257412 /nfs/dbraw/zinc/25/74/12/573257412.db2.gz OTXHXJWYCZVTMG-UHFFFAOYSA-N 0 0 151.169 0.642 10 0 ACAERN CCN[C@@H](c1cnn(C)n1)C(F)F 308329437 573257677 /nfs/dbraw/zinc/25/76/77/573257677.db2.gz 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573257614 /nfs/dbraw/zinc/25/76/14/573257614.db2.gz NDNSURCUJAJLKA-UHFFFAOYSA-N 0 0 142.158 0.303 10 0 ACAERN C[N@@H+]1C[C@@H]2CC(CC(=O)[O-])C[C@H](C1)O2 238318973 573257624 /nfs/dbraw/zinc/25/76/24/573257624.db2.gz RKAZEBZKADSOFL-CBLAIPOGSA-N 0 0 199.250 0.570 10 0 ACAERN Cc1ccc(C(=O)NC#N)c(C)n1 86085154 573257642 /nfs/dbraw/zinc/25/76/42/573257642.db2.gz NHYWEFDPVGRJIZ-UHFFFAOYSA-N 0 0 175.191 0.909 10 0 ACAERN CC[C@H](C)n1ncc(C(N)=O)c1N 116322552 573258666 /nfs/dbraw/zinc/25/86/66/573258666.db2.gz OCMIPRQJLGPVNO-YFKPBYRVSA-N 0 0 182.227 0.535 10 0 ACAERN CC(C)n1ncc(N)c1CO 257980775 573258671 /nfs/dbraw/zinc/25/86/71/573258671.db2.gz WVYQGBUVCSPOHR-UHFFFAOYSA-N 0 0 155.201 0.539 10 0 ACAERN Cc1nc2cnncc2c(=O)[nH]1 142321849 573259732 /nfs/dbraw/zinc/25/97/32/573259732.db2.gz DIVYWZJHRMOONH-UHFFFAOYSA-N 0 0 162.152 0.022 10 0 ACAERN COC(=O)O[C@@H](C)C(C)=O 238326953 573259382 /nfs/dbraw/zinc/25/93/82/573259382.db2.gz LBPOPFJJHAITLM-YFKPBYRVSA-N 0 0 146.142 0.747 10 0 ACAERN 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/nfs/dbraw/zinc/25/96/95/573259695.db2.gz OBNJUZSPUXVKPT-UHFFFAOYSA-N 0 0 177.163 0.516 10 0 ACAERN C[C@H](O)CCC(=O)Nc1cnn(C)c1 86086060 573260217 /nfs/dbraw/zinc/26/02/17/573260217.db2.gz UYGJCJVLESIFGV-ZETCQYMHSA-N 0 0 197.238 0.520 10 0 ACAERN CCOc1c[nH]cc(C=O)c1=O 258488364 573260044 /nfs/dbraw/zinc/26/00/44/573260044.db2.gz JUANIJGTZOEIHA-UHFFFAOYSA-N 0 0 167.164 0.998 10 0 ACAERN OCc1nc([C@H]2CCCCO2)no1 258128919 573260220 /nfs/dbraw/zinc/26/02/20/573260220.db2.gz UNZZBVXKFOTFDZ-ZCFIWIBFSA-N 0 0 184.195 0.804 10 0 ACAERN CC(C)(C)OC(=O)Nc1n[nH]nc1N 257982658 573260065 /nfs/dbraw/zinc/26/00/65/573260065.db2.gz JTVKBYNPIJNQGT-UHFFFAOYSA-N 0 0 199.214 0.734 10 0 ACAERN Nc1nnc(CCCCO)s1 86086794 573260079 /nfs/dbraw/zinc/26/00/79/573260079.db2.gz LLMACYCMPSRSAJ-UHFFFAOYSA-N 0 0 173.241 0.435 10 0 ACAERN CC[S@](=O)CCCCO 238326393 573260120 /nfs/dbraw/zinc/26/01/20/573260120.db2.gz HFJNRYLQSMKSIR-VIFPVBQESA-N 0 0 150.243 0.528 10 0 ACAERN CNC(=O)c1ccc(NC2CC2)nn1 86087887 573260145 /nfs/dbraw/zinc/26/01/45/573260145.db2.gz WTLSTTRGYKZJIP-UHFFFAOYSA-N 0 0 192.222 0.411 10 0 ACAERN CC(C)N1N[C@@H](C)CC1=O 258613644 573260154 /nfs/dbraw/zinc/26/01/54/573260154.db2.gz WAVUVKJPQWWEQG-LURJTMIESA-N 0 0 142.202 0.520 10 0 ACAERN Nc1[nH]c(=S)nc2cccnc12 142389865 573260171 /nfs/dbraw/zinc/26/01/71/573260171.db2.gz RSCJHWMBMBCZMS-UHFFFAOYSA-N 0 0 178.220 0.896 10 0 ACAERN COc1ccc2c(c1)NCCNC2=O 116320889 573260175 /nfs/dbraw/zinc/26/01/75/573260175.db2.gz WKXVYYHUGGTHRG-UHFFFAOYSA-N 0 0 192.218 0.851 10 0 ACAERN CNC(=O)[C@H](O)[C@@H](C)c1ccccc1 238326067 573260186 /nfs/dbraw/zinc/26/01/86/573260186.db2.gz HLLIUMNBPHVBFO-WCBMZHEXSA-N 0 0 193.246 0.897 10 0 ACAERN CNc1cc(NC#N)nc(C)n1 258613846 573260214 /nfs/dbraw/zinc/26/02/14/573260214.db2.gz CJLVXAHXYJWGCW-UHFFFAOYSA-N 0 0 163.184 0.720 10 0 ACAERN COC(=O)[C@H](N)CCc1ccc[nH]1 259056868 573260232 /nfs/dbraw/zinc/26/02/32/573260232.db2.gz MCPOFHRSCNLJNH-MRVPVSSYSA-N 0 0 182.223 0.448 10 0 ACAERN C[C@H](O)CCC(=O)Nc1cc[nH]n1 86086490 573260241 /nfs/dbraw/zinc/26/02/41/573260241.db2.gz YRBSXVOAIFYHCP-LURJTMIESA-N 0 0 183.211 0.509 10 0 ACAERN C=CS(=O)(=O)N1CC(F)(F)C1 116314553 573260248 /nfs/dbraw/zinc/26/02/48/573260248.db2.gz DKCGSAABJSJOHZ-UHFFFAOYSA-N 0 0 183.179 0.411 10 0 ACAERN Cc1cccc([C@H](CO)CNN)c1 257983182 573260950 /nfs/dbraw/zinc/26/09/50/573260950.db2.gz ZZAPNXLWXIIGKR-JTQLQIEISA-N 0 0 180.251 0.534 10 0 ACAERN CCc1c[nH]c(=O)[nH]c1=S 142318400 573260265 /nfs/dbraw/zinc/26/02/65/573260265.db2.gz AMQXGGNWJZFCAO-UHFFFAOYSA-N 0 0 156.210 0.995 10 0 ACAERN CNC(=O)[C@H](O)Cc1ccc(C)cc1 238326049 573260269 /nfs/dbraw/zinc/26/02/69/573260269.db2.gz WZDAJJIDSQDIQQ-SNVBAGLBSA-N 0 0 193.246 0.644 10 0 ACAERN COC(=O)C[C@@H](C)NCc1nnco1 308531500 573260289 /nfs/dbraw/zinc/26/02/89/573260289.db2.gz RSWXAMXUGRERRP-ZCFIWIBFSA-N 0 0 199.210 0.111 10 0 ACAERN Cc1cc(C(=O)c2nccn2C)n[nH]1 716654286 573260320 /nfs/dbraw/zinc/26/03/20/573260320.db2.gz LUCJKICLGMCZCT-UHFFFAOYSA-N 0 0 190.206 0.683 10 0 ACAERN C[C@@H](O)CCC(=O)Nc1cc[nH]n1 86086491 573260300 /nfs/dbraw/zinc/26/03/00/573260300.db2.gz YRBSXVOAIFYHCP-ZCFIWIBFSA-N 0 0 183.211 0.509 10 0 ACAERN CNc1nc2nc(N)nc(N)c2s1 238326080 573260328 /nfs/dbraw/zinc/26/03/28/573260328.db2.gz MYGZTEMLFCQWJB-UHFFFAOYSA-N 0 0 196.239 0.292 10 0 ACAERN CC(=O)Nc1ncc(O)cn1 142341396 573260357 /nfs/dbraw/zinc/26/03/57/573260357.db2.gz XCKCIWKNZGXEJH-UHFFFAOYSA-N 0 0 153.141 0.141 10 0 ACAERN CC[C@@H]1NCC(=O)N1C[C@H]1CCOC1 123934557 573260368 /nfs/dbraw/zinc/26/03/68/573260368.db2.gz FPHSAGHZDYJDKM-RKDXNWHRSA-N 0 0 198.266 0.191 10 0 ACAERN CCCOC(=O)Cc1cncnc1 308332850 573260394 /nfs/dbraw/zinc/26/03/94/573260394.db2.gz JQNVOHPQHCHECR-UHFFFAOYSA-N 0 0 180.207 0.972 10 0 ACAERN CC[S@@](=O)c1ccc(N)nn1 238325923 573260401 /nfs/dbraw/zinc/26/04/01/573260401.db2.gz XMJRZJMJOWULMS-LLVKDONJSA-N 0 0 171.225 0.186 10 0 ACAERN CN(CO)CC(F)(F)F 238326670 573260406 /nfs/dbraw/zinc/26/04/06/573260406.db2.gz YHCAPFXQEVVVJB-UHFFFAOYSA-N 0 0 143.108 0.430 10 0 ACAERN 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Nc1cn([C@H]2CCCO2)cnc1=O 257982365 573260724 /nfs/dbraw/zinc/26/07/24/573260724.db2.gz VKHDRDUWSAFLAH-SSDOTTSWSA-N 0 0 181.195 0.135 10 0 ACAERN C[C@@H](O)CCC(=O)Nc1ccon1 86086255 573260736 /nfs/dbraw/zinc/26/07/36/573260736.db2.gz XEOWAXWFNYTMMP-ZCFIWIBFSA-N 0 0 184.195 0.774 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)C(F)(F)CN 308331554 573260745 /nfs/dbraw/zinc/26/07/45/573260745.db2.gz KXDFVAYSTZCNMJ-WDSKDSINSA-N 0 0 192.209 0.495 10 0 ACAERN COC(=O)[C@@H]1Cc2cccnc2C1 142333998 573260756 /nfs/dbraw/zinc/26/07/56/573260756.db2.gz FXYHJYWGJNUAIX-MRVPVSSYSA-N 0 0 177.203 0.969 10 0 ACAERN CC1(C)C[C@H](CCO)OC(=O)N1 142340939 573260805 /nfs/dbraw/zinc/26/08/05/573260805.db2.gz XJNQSJIQAQTSRE-LURJTMIESA-N 0 0 173.212 0.646 10 0 ACAERN Cn1cc(NC(=O)CCCO)cn1 86086059 573260832 /nfs/dbraw/zinc/26/08/32/573260832.db2.gz VUHHSQDMTQZBEP-UHFFFAOYSA-N 0 0 183.211 0.131 10 0 ACAERN O=c1o[nH]c2c1CCC2 107217154 573260858 /nfs/dbraw/zinc/26/08/58/573260858.db2.gz MKMXWZIAUBEEPN-UHFFFAOYSA-N 0 0 125.127 0.457 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CNYWMDDTQIAWJH-ZCFIWIBFSA-N 0 0 185.248 0.559 10 0 ACAERN CCN(Cc1ccon1)C[C@H](C)O 308331593 573261521 /nfs/dbraw/zinc/26/15/21/573261521.db2.gz IZLQOXNKVIAQDI-QMMMGPOBSA-N 0 0 184.239 0.877 10 0 ACAERN Cc1cncc(C(=O)NC#N)c1 86085180 573261528 /nfs/dbraw/zinc/26/15/28/573261528.db2.gz PHYWDZYKDMJOEY-UHFFFAOYSA-N 0 0 161.164 0.601 10 0 ACAERN COc1c(O)ccc2c1CC(=O)N2C 257982501 573261554 /nfs/dbraw/zinc/26/15/54/573261554.db2.gz WZQJJOWWMAJOGA-UHFFFAOYSA-N 0 0 193.202 0.920 10 0 ACAERN NC1(F)CC1 116293337 573261674 /nfs/dbraw/zinc/26/16/74/573261674.db2.gz VRFIWNZWTVSRON-UHFFFAOYSA-N 0 0 75.086 0.405 10 0 ACAERN Cc1cc(=O)n2nc(N(C)C)[nH]c2n1 642884516 573261692 /nfs/dbraw/zinc/26/16/92/573261692.db2.gz KNVCGHJQGPWLMI-UHFFFAOYSA-N 0 0 193.210 0.204 10 0 ACAERN C[C@@H]1CCc2nc(CCO)nn2C1 258261137 573261693 /nfs/dbraw/zinc/26/16/93/573261693.db2.gz HYMNVHRAIRRTRC-SSDOTTSWSA-N 0 0 181.239 0.395 10 0 ACAERN Cc1nc(CC[C@H](C)O)n[nH]1 86085463 573261694 /nfs/dbraw/zinc/26/16/94/573261694.db2.gz 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/nfs/dbraw/zinc/26/20/48/573262048.db2.gz SYATVBFTFPBCHK-MRVPVSSYSA-N 0 0 173.256 0.921 10 0 ACAERN CNC(=O)c1ccc(NC(C)C)nn1 86087207 573261895 /nfs/dbraw/zinc/26/18/95/573261895.db2.gz DHBMQQVUSCLCDW-UHFFFAOYSA-N 0 0 194.238 0.657 10 0 ACAERN COC(=O)[C@@H](N)CCc1ccc[nH]1 259056870 573261899 /nfs/dbraw/zinc/26/18/99/573261899.db2.gz MCPOFHRSCNLJNH-QMMMGPOBSA-N 0 0 182.223 0.448 10 0 ACAERN COC(=O)[C@H](C)COC(=O)C1CC1 308332410 573261903 /nfs/dbraw/zinc/26/19/03/573261903.db2.gz JKCZERQRAGHVTR-ZCFIWIBFSA-N 0 0 186.207 0.749 10 0 ACAERN OCCCC1N=NC(=S)N1 86085521 573261909 /nfs/dbraw/zinc/26/19/09/573261909.db2.gz RVJXCPQOMSGPQA-UHFFFAOYSA-N 0 0 159.214 0.018 10 0 ACAERN CCC(C(=O)C1CC1)=C(O)C(=O)OC 308531580 573261915 /nfs/dbraw/zinc/26/19/15/573261915.db2.gz CPWHHRDRXHURQK-SSDOTTSWSA-N 0 0 198.218 0.734 10 0 ACAERN CCOC(=N)[C@@H](O)CC 142389737 573261923 /nfs/dbraw/zinc/26/19/23/573261923.db2.gz BJQGHHHFAYKFGY-YFKPBYRVSA-N 0 0 131.175 0.771 10 0 ACAERN CCN(C)C(=O)CCCO 86085914 573261924 /nfs/dbraw/zinc/26/19/24/573261924.db2.gz LWVRRWRITQYZJV-UHFFFAOYSA-N 0 0 145.202 0.237 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](C2CCC2)C[NH2+]1 258488319 573261946 /nfs/dbraw/zinc/26/19/46/573261946.db2.gz JTFRONDOAGTDSW-HTQZYQBOSA-N 0 0 169.224 0.849 10 0 ACAERN CCC[C@@H](O)[C@@H](O)c1cn(C)nn1 308332231 573261960 /nfs/dbraw/zinc/26/19/60/573261960.db2.gz LMGBLDRSWYQDNX-SFYZADRCSA-N 0 0 185.227 0.010 10 0 ACAERN Cn1ccnc1[C@@H](O)C1(O)CCCC1 236066901 573261983 /nfs/dbraw/zinc/26/19/83/573261983.db2.gz WQPZRLOYXAQKRO-MRVPVSSYSA-N 0 0 196.250 0.759 10 0 ACAERN COC(=O)[C@]1(C(C)=O)CCCCCN1 142391443 573262007 /nfs/dbraw/zinc/26/20/07/573262007.db2.gz ACWKMQCDJKJALD-SNVBAGLBSA-N 0 0 199.250 0.651 10 0 ACAERN C[C@@H](O)CCc1nnc(N)s1 86085436 573262026 /nfs/dbraw/zinc/26/20/26/573262026.db2.gz YSTWYCBVJCAYQM-SCSAIBSYSA-N 0 0 173.241 0.434 10 0 ACAERN C/C=C\Cn1nc(OC)ccc1=O 308331602 573262038 /nfs/dbraw/zinc/26/20/38/573262038.db2.gz IZROJISBONJIKW-ARJAWSKDSA-N 0 0 180.207 0.828 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)CCCO 86086264 573262055 /nfs/dbraw/zinc/26/20/55/573262055.db2.gz MGEFKIHVGNYIHT-RQJHMYQMSA-N 0 0 157.213 0.284 10 0 ACAERN CNc1nc2ncccc2c(=O)[nH]1 238326201 573262063 /nfs/dbraw/zinc/26/20/63/573262063.db2.gz SFNQMQWRRZYVIN-UHFFFAOYSA-N 0 0 176.179 0.360 10 0 ACAERN CN1NC=C2C(=O)NC(Cl)=C[C@@H]21 238326509 573262074 /nfs/dbraw/zinc/26/20/74/573262074.db2.gz DAIIJXYVNXONJE-UHNVWZDZSA-N 0 0 185.614 0.112 10 0 ACAERN C[C@H](C[NH2+]CCN(C)C)CC(=O)[O-] 258614368 573262103 /nfs/dbraw/zinc/26/21/03/573262103.db2.gz IWMZZQIQVQATIM-QMMMGPOBSA-N 0 0 188.271 0.248 10 0 ACAERN CN1NO[C@H](O)[C@@H]1c1ccccc1 238326995 573262105 /nfs/dbraw/zinc/26/21/05/573262105.db2.gz SKWNOGUOUFEYOW-IUCAKERBSA-N 0 0 180.207 0.428 10 0 ACAERN CC1([C@H]([NH3+])C(=O)[O-])CCCC1 116307079 573262146 /nfs/dbraw/zinc/26/21/46/573262146.db2.gz BTQSWRBSXLFCPG-ZCFIWIBFSA-N 0 0 157.213 0.979 10 0 ACAERN CCCc1cc(C)nc([C@H](N)CO)n1 259057081 573262109 /nfs/dbraw/zinc/26/21/09/573262109.db2.gz 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573262323 /nfs/dbraw/zinc/26/23/23/573262323.db2.gz MPLOQOGFRRCHCT-FBIMIBRVSA-N 0 0 198.262 0.879 10 0 ACAERN Cn1cnc(CCCO)c1 142321360 573262327 /nfs/dbraw/zinc/26/23/27/573262327.db2.gz RDMIQSPXJQXHMR-UHFFFAOYSA-N 0 0 140.186 0.345 10 0 ACAERN CS(=O)(=O)Cc1scnc1N 257982475 573262331 /nfs/dbraw/zinc/26/23/31/573262331.db2.gz WYIYRZDGBWKAOY-UHFFFAOYSA-N 0 0 192.265 0.270 10 0 ACAERN Cn1ccnc1C(=O)C1(O)CCCC1 236064241 573264161 /nfs/dbraw/zinc/26/41/61/573264161.db2.gz HOZQXBWVIRSLTR-UHFFFAOYSA-N 0 0 194.234 0.908 10 0 ACAERN FC(F)[C@@H]1CSCCN1 258615970 573264931 /nfs/dbraw/zinc/26/49/31/573264931.db2.gz WISWGXWREBEHIP-BYPYZUCNSA-N 0 0 153.197 0.957 10 0 ACAERN CO[C@@H]1CC[C@@H](NC(C)=O)[C@@H](C)O1 238327436 573265749 /nfs/dbraw/zinc/26/57/49/573265749.db2.gz AUUJHLSNYROAJE-VDAHYXPESA-N 0 0 187.239 0.663 10 0 ACAERN CCOC(=O)C1=C(C)OC[C@@H](O)C1 142354324 573265753 /nfs/dbraw/zinc/26/57/53/573265753.db2.gz DNRJXLUQEQFNMF-ZETCQYMHSA-N 0 0 186.207 0.605 10 0 ACAERN CCCC(=O)CN1CCC(O)CC1 50184282 573265755 /nfs/dbraw/zinc/26/57/55/573265755.db2.gz BYLCVROZPGWJMU-UHFFFAOYSA-N 0 0 185.267 0.812 10 0 ACAERN CN1NC=C2C(=O)NC(Cl)=C[C@@H]21 238326563 573263208 /nfs/dbraw/zinc/26/32/08/573263208.db2.gz DAIIJXYVNXONJE-WHFBIAKZSA-N 0 0 185.614 0.112 10 0 ACAERN CCNC(=O)c1ccnc(CO)c1 259059837 573263221 /nfs/dbraw/zinc/26/32/21/573263221.db2.gz WMHDQRURUPBAFC-UHFFFAOYSA-N 0 0 180.207 0.324 10 0 ACAERN CN1NO[C@@H](O)[C@@H]1c1ccccc1 238326982 573263230 /nfs/dbraw/zinc/26/32/30/573263230.db2.gz SKWNOGUOUFEYOW-DTWKUNHWSA-N 0 0 180.207 0.428 10 0 ACAERN CN(O)CC[C@H]1CCCO1 257983381 573263236 /nfs/dbraw/zinc/26/32/36/573263236.db2.gz BDPYJSOCWITJQI-SSDOTTSWSA-N 0 0 145.202 0.877 10 0 ACAERN CCOCOc1nc[nH]c(=O)c1CC 35882088 573263341 /nfs/dbraw/zinc/26/33/41/573263341.db2.gz YJLNKOLIGSSHES-UHFFFAOYSA-N 0 0 198.222 0.705 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)C(F)(F)CN 308331551 573263342 /nfs/dbraw/zinc/26/33/42/573263342.db2.gz KXDFVAYSTZCNMJ-NTSWFWBYSA-N 0 0 192.209 0.495 10 0 ACAERN NC(=[NH2+])NN=Cc1ccc(C=O)cc1 308331767 573263354 /nfs/dbraw/zinc/26/33/54/573263354.db2.gz CHJFKSJMPZBWHI-UHFFFAOYSA-N 0 0 190.206 0.316 10 0 ACAERN C[C@H]([C@H](O)CCC(=O)[O-])[NH+](C)C 238422859 573263381 /nfs/dbraw/zinc/26/33/81/573263381.db2.gz DZBODKIIXMGACJ-RNFRBKRXSA-N 0 0 175.228 0.162 10 0 ACAERN CNC(=O)[C@H](NO)c1ccccc1 238325847 573263406 /nfs/dbraw/zinc/26/34/06/573263406.db2.gz FZEOKHJGPHMQHG-MRVPVSSYSA-N 0 0 180.207 0.453 10 0 ACAERN CC(C)(C)C[C@H]([NH3+])CS(C)(=O)=O 258266042 573263426 /nfs/dbraw/zinc/26/34/26/573263426.db2.gz UIJSPPONBVLCQM-ZETCQYMHSA-N 0 0 193.312 0.795 10 0 ACAERN C[C@]1(N2C(=O)CNC2=O)CCCOC1 235750582 573263470 /nfs/dbraw/zinc/26/34/70/573263470.db2.gz VMACVBAYVDQREC-VIFPVBQESA-N 0 0 198.222 0.107 10 0 ACAERN Cn1ccnc1C[C@@H](O)C(C)(C)O 236067947 573263444 /nfs/dbraw/zinc/26/34/44/573263444.db2.gz ZMVDLXFMXUTXRU-SSDOTTSWSA-N 0 0 184.239 0.094 10 0 ACAERN Cc1cc(N)c(O)c(CO)c1 142469148 573263527 /nfs/dbraw/zinc/26/35/27/573263527.db2.gz BDIYNDWUEGEXML-UHFFFAOYSA-N 0 0 153.181 0.775 10 0 ACAERN Cc1ccc([C@H](N)NN)cc1C 259400616 573263559 /nfs/dbraw/zinc/26/35/59/573263559.db2.gz LUGHPGOMRMEQSP-SECBINFHSA-N 0 0 165.240 0.724 10 0 ACAERN COc1cc(O)c2c(c1)[C@@H](O)OC2=O 142401189 573263576 /nfs/dbraw/zinc/26/35/76/573263576.db2.gz WJTGAFRMOLBCSV-QMMMGPOBSA-N 0 0 196.158 0.562 10 0 ACAERN COc1cccn2c(N)nnc12 258615707 573263585 /nfs/dbraw/zinc/26/35/85/573263585.db2.gz WEZAQRDIDONWQS-UHFFFAOYSA-N 0 0 164.168 0.320 10 0 ACAERN C[C@H]([C@@H](O)c1ccccc1)N(O)CO 308531620 573263630 /nfs/dbraw/zinc/26/36/30/573263630.db2.gz CQLHVCGOLDHKPF-PSASIEDQSA-N 0 0 197.234 0.750 10 0 ACAERN CC(=O)[C@@H](C)SC[C@@H]([NH3+])C(=O)[O-] 238422924 573263634 /nfs/dbraw/zinc/26/36/34/573263634.db2.gz UJIFLLUOSINBHS-PHDIDXHHSA-N 0 0 191.252 0.109 10 0 ACAERN Cn1ccnc1[C@@H](NN)[C@@H]1CC1(C)C 236064734 573263655 /nfs/dbraw/zinc/26/36/55/573263655.db2.gz GKZKVGGLAVGRIH-YUMQZZPRSA-N 0 0 194.282 0.971 10 0 ACAERN CCc1nc(N)nc(C[C@H](C)OC)n1 129269099 573263667 /nfs/dbraw/zinc/26/36/67/573263667.db2.gz SPDZQUGJXYLUTH-LURJTMIESA-N 0 0 196.254 0.594 10 0 ACAERN CCc1cnnc(C(C)=O)n1 258615980 573263694 /nfs/dbraw/zinc/26/36/94/573263694.db2.gz WIXNPOZUOVFZPL-UHFFFAOYSA-N 0 0 151.169 0.637 10 0 ACAERN COCCOCCOC1CC(O)C1 126009845 573263706 /nfs/dbraw/zinc/26/37/06/573263706.db2.gz KDQSQHWNJJZTJX-UHFFFAOYSA-N 0 0 190.239 0.189 10 0 ACAERN C[C@@H]([C@@H](O)c1ccccc1)N(O)CO 308531623 573263736 /nfs/dbraw/zinc/26/37/36/573263736.db2.gz CQLHVCGOLDHKPF-WCBMZHEXSA-N 0 0 197.234 0.750 10 0 ACAERN CN1C=C(C(N)=O)C[C@H]2C(=O)CC[C@@H]21 238326129 573263739 /nfs/dbraw/zinc/26/37/39/573263739.db2.gz JUVZBYQDNHBETB-SFYZADRCSA-N 0 0 194.234 0.039 10 0 ACAERN [O-]c1cnn([C@H]2CC[NH2+]C2)c1Cl 258268480 573263744 /nfs/dbraw/zinc/26/37/44/573263744.db2.gz BBUPSIVNRSKLMZ-YFKPBYRVSA-N 0 0 187.630 0.777 10 0 ACAERN COCC1=CCC(=O)C1 238326958 573263746 /nfs/dbraw/zinc/26/37/46/573263746.db2.gz GOAFEKOPDYBWOA-UHFFFAOYSA-N 0 0 126.155 0.922 10 0 ACAERN CCCC(=O)CN(C)CCO 50184320 573263753 /nfs/dbraw/zinc/26/37/53/573263753.db2.gz LHBJEIXNRONBLL-UHFFFAOYSA-N 0 0 159.229 0.280 10 0 ACAERN Cc1oc(C)c2c(=O)oc(=O)[nH]c12 142412443 573263802 /nfs/dbraw/zinc/26/38/02/573263802.db2.gz PFSQNESKZWKRJW-UHFFFAOYSA-N 0 0 181.147 0.691 10 0 ACAERN C[NH+]1CCC(C2(C(=O)[O-])COC2)CC1 259400829 573263824 /nfs/dbraw/zinc/26/38/24/573263824.db2.gz XJAJLDBVKQRWNI-UHFFFAOYSA-N 0 0 199.250 0.429 10 0 ACAERN Cc1ccncc1[C@H]1NCCNC1=O 82899029 573263844 /nfs/dbraw/zinc/26/38/44/573263844.db2.gz RUMBQDRYAOBWAY-SECBINFHSA-N 0 0 191.234 0.151 10 0 ACAERN C[C@@H]([C@H](O)c1ccccc1)N(O)CO 308531625 573263860 /nfs/dbraw/zinc/26/38/60/573263860.db2.gz CQLHVCGOLDHKPF-WPRPVWTQSA-N 0 0 197.234 0.750 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@H](O)C1CC1 236067810 573263870 /nfs/dbraw/zinc/26/38/70/573263870.db2.gz DWLLEPZKVRHXMO-SFYZADRCSA-N 0 0 182.223 0.224 10 0 ACAERN Cn1nccc1CNCc1cocn1 308531037 573263910 /nfs/dbraw/zinc/26/39/10/573263910.db2.gz ZSDLTWVDAMRRSK-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN CC[C@H](OC)[C@@H](O)c1cn(C)nn1 308333717 573263922 /nfs/dbraw/zinc/26/39/22/573263922.db2.gz MKGLUDGCSPUHNR-YUMQZZPRSA-N 0 0 185.227 0.274 10 0 ACAERN CC[C@@H](OC)[C@@H](O)c1cn(C)nn1 308333716 573263959 /nfs/dbraw/zinc/26/39/59/573263959.db2.gz MKGLUDGCSPUHNR-SFYZADRCSA-N 0 0 185.227 0.274 10 0 ACAERN Cc1cccc([C@@H](CO)CNN)c1 257983185 573263966 /nfs/dbraw/zinc/26/39/66/573263966.db2.gz ZZAPNXLWXIIGKR-SNVBAGLBSA-N 0 0 180.251 0.534 10 0 ACAERN CCOc1cc2ncc(N)cn2n1 116340711 573264013 /nfs/dbraw/zinc/26/40/13/573264013.db2.gz NZXRLQXURQHYFM-UHFFFAOYSA-N 0 0 178.195 0.710 10 0 ACAERN CC(C)OC1=CS(=O)(=O)N=C1 258265293 573264027 /nfs/dbraw/zinc/26/40/27/573264027.db2.gz AZUYSZIOZVYNQE-UHFFFAOYSA-N 0 0 175.209 0.667 10 0 ACAERN CC[C@@H](OC)[C@H](O)c1cn(C)nn1 308333714 573264048 /nfs/dbraw/zinc/26/40/48/573264048.db2.gz MKGLUDGCSPUHNR-HTQZYQBOSA-N 0 0 185.227 0.274 10 0 ACAERN Nc1ccc(N2CCOCC2)cc1O 142373057 573264075 /nfs/dbraw/zinc/26/40/75/573264075.db2.gz SFXKFYFQUSRBID-UHFFFAOYSA-N 0 0 194.234 0.811 10 0 ACAERN CC[C@H](OC)[C@H](O)c1cn(C)nn1 308333715 573264108 /nfs/dbraw/zinc/26/41/08/573264108.db2.gz MKGLUDGCSPUHNR-JGVFFNPUSA-N 0 0 185.227 0.274 10 0 ACAERN Cn1ccnc1CC(=O)C(C)(C)O 236068032 573264124 /nfs/dbraw/zinc/26/41/24/573264124.db2.gz ZLJNDCOUQDFXNQ-UHFFFAOYSA-N 0 0 182.223 0.303 10 0 ACAERN CC(C)OC(=O)c1cnc(N)cn1 257982520 573264126 /nfs/dbraw/zinc/26/41/26/573264126.db2.gz WZXWJBRMTABIEG-UHFFFAOYSA-N 0 0 181.195 0.624 10 0 ACAERN Cc1ccncc1[C@@H]1NCCNC1=O 82899032 573264132 /nfs/dbraw/zinc/26/41/32/573264132.db2.gz RUMBQDRYAOBWAY-VIFPVBQESA-N 0 0 191.234 0.151 10 0 ACAERN [NH3+]CCCc1ncc(O)cn1 258268389 573264138 /nfs/dbraw/zinc/26/41/38/573264138.db2.gz BBHOVZPEQUXCJE-UHFFFAOYSA-N 0 0 153.185 0.074 10 0 ACAERN O=Cc1cccn1C=O 116336742 573264151 /nfs/dbraw/zinc/26/41/51/573264151.db2.gz JBRIHUSNFKYHMZ-UHFFFAOYSA-N 0 0 123.111 0.339 10 0 ACAERN CO[C@H]1[C@H](O)CC[C@H]1OC 238327690 573264172 /nfs/dbraw/zinc/26/41/72/573264172.db2.gz MFZDZUCJGUHZOO-QYNIQEEDSA-N 0 0 146.186 0.171 10 0 ACAERN NOCc1ccc2c(c1O)OCO2 257984886 573264174 /nfs/dbraw/zinc/26/41/74/573264174.db2.gz FCCTYYZGWBDENI-UHFFFAOYSA-N 0 0 183.163 0.511 10 0 ACAERN CN(O)CC[C@@H]1CCCO1 257983395 573264180 /nfs/dbraw/zinc/26/41/80/573264180.db2.gz BDPYJSOCWITJQI-ZETCQYMHSA-N 0 0 145.202 0.877 10 0 ACAERN Cc1nn(-c2ccccn2)c(N)c1N 116324466 573264181 /nfs/dbraw/zinc/26/41/81/573264181.db2.gz URERBKGNVZNWSI-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN CC(C)(C)[C@@H]1CC(=O)NC(=O)N1 116325014 573264232 /nfs/dbraw/zinc/26/42/32/573264232.db2.gz RJOHBHBYZMQMNV-YFKPBYRVSA-N 0 0 170.212 0.631 10 0 ACAERN C/C=C/C(=O)N(C)C(C)(C)CO 126024699 573264235 /nfs/dbraw/zinc/26/42/35/573264235.db2.gz SEXAYIZPTGBOOS-AATRIKPKSA-N 0 0 171.240 0.792 10 0 ACAERN [NH3+][C@@H]1COCC[C@@H]1CCC(=O)[O-] 257983120 573264275 /nfs/dbraw/zinc/26/42/75/573264275.db2.gz ZXPFMDOWEANXKM-NKWVEPMBSA-N 0 0 173.212 0.215 10 0 ACAERN COc1ccc(F)cc1[C@@H](N)NN 259400575 573264276 /nfs/dbraw/zinc/26/42/76/573264276.db2.gz LTUORLXXTRRDPN-QMMMGPOBSA-N 0 0 185.202 0.255 10 0 ACAERN Cc1c(Cl)nc(=O)n(C)c1N 142376618 573264278 /nfs/dbraw/zinc/26/42/78/573264278.db2.gz SXJWOACSOYYPNZ-UHFFFAOYSA-N 0 0 173.603 0.324 10 0 ACAERN COC(=O)S[C@H]1CC(=O)N1 238328179 573264280 /nfs/dbraw/zinc/26/42/80/573264280.db2.gz DOVBYXARPVSPGX-BYPYZUCNSA-N 0 0 161.182 0.332 10 0 ACAERN COC(=O)O[C@H]1COCCC1=O 238327517 573265711 /nfs/dbraw/zinc/26/57/11/573265711.db2.gz XUZVIXXXQJXKLF-LURJTMIESA-N 0 0 174.152 0.127 10 0 ACAERN CC[C@H]1CC(=O)N(CC[C@@H](C)O)O1 257983094 573264318 /nfs/dbraw/zinc/26/43/18/573264318.db2.gz ZXKALLBWFSVLPA-SFYZADRCSA-N 0 0 187.239 0.700 10 0 ACAERN NS(=O)(=O)c1noc2ccccc12 116362750 573264334 /nfs/dbraw/zinc/26/43/34/573264334.db2.gz OIFAKIJHBGJKLD-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN Cn1cc(CC(=O)C(C)(C)C)nn1 236067156 573264364 /nfs/dbraw/zinc/26/43/64/573264364.db2.gz YFWGPCYHKKKBLR-UHFFFAOYSA-N 0 0 181.239 0.973 10 0 ACAERN [NH3+][C@H]1COCC[C@H]1CCC(=O)[O-] 257983124 573264372 /nfs/dbraw/zinc/26/43/72/573264372.db2.gz ZXPFMDOWEANXKM-RQJHMYQMSA-N 0 0 173.212 0.215 10 0 ACAERN O=C([O-])[C@H](C[NH2+]C1CC1)[C@@H]1CCOC1 258266035 573264411 /nfs/dbraw/zinc/26/44/11/573264411.db2.gz UIHSSLKDUIVENZ-VXNVDRBHSA-N 0 0 199.250 0.476 10 0 ACAERN CO[C@@H]1CC[C@@](C)(C(=O)CO)O1 238328262 573264427 /nfs/dbraw/zinc/26/44/27/573264427.db2.gz YDAKUESDKAXIJD-YUMQZZPRSA-N 0 0 174.196 0.089 10 0 ACAERN COC(=O)[C@@H]1C=Cc2nc(N)ncc21 238328226 573264453 /nfs/dbraw/zinc/26/44/53/573264453.db2.gz YYMMBLGCCAIJCP-RXMQYKEDSA-N 0 0 191.190 0.342 10 0 ACAERN OC[C@H]1C[C@@H]2C[C@H]1C1(C2)OCCO1 105480188 573264471 /nfs/dbraw/zinc/26/44/71/573264471.db2.gz DGLHNVSVAYWFEH-IWSPIJDZSA-N 0 0 184.235 0.768 10 0 ACAERN COC(=O)C(=O)Nc1cccnc1 116374580 573264483 /nfs/dbraw/zinc/26/44/83/573264483.db2.gz DHLNXHZVPVRTET-UHFFFAOYSA-N 0 0 180.163 0.193 10 0 ACAERN CN1CC(=O)N=C1c1cnccn1 236063428 573264491 /nfs/dbraw/zinc/26/44/91/573264491.db2.gz DECAOKDUFKLAIW-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN COC(=N)NC(=O)NCC1CC1 142404129 573264513 /nfs/dbraw/zinc/26/45/13/573264513.db2.gz CHYPBFOODIFFBR-UHFFFAOYSA-N 0 0 171.200 0.277 10 0 ACAERN CCOC(=N)C[C@H](C)O 142394962 573264556 /nfs/dbraw/zinc/26/45/56/573264556.db2.gz ZRVWIIIOQRUBJW-YFKPBYRVSA-N 0 0 131.175 0.771 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@H](O)C(C)(C)C 236067801 573264577 /nfs/dbraw/zinc/26/45/77/573264577.db2.gz FHLURTUBXWFRNY-YUMQZZPRSA-N 0 0 198.266 0.861 10 0 ACAERN CCC[C@H](CO)N(C)C(C)=O 259401011 573264591 /nfs/dbraw/zinc/26/45/91/573264591.db2.gz SDYQCAPHWJVDKW-MRVPVSSYSA-N 0 0 159.229 0.626 10 0 ACAERN O=[SH](=O)Nc1ccccc1O 142395234 573264603 /nfs/dbraw/zinc/26/46/03/573264603.db2.gz KUHMIHFNRYIIMU-UHFFFAOYSA-N 0 0 173.193 0.331 10 0 ACAERN CC(C)[C@H](C)CC(=O)NOCCO 308340788 573264651 /nfs/dbraw/zinc/26/46/51/573264651.db2.gz QTEYNZKYFZBCRV-MRVPVSSYSA-N 0 0 189.255 0.709 10 0 ACAERN OCc1nc(-c2ccc[nH]2)c[nH]1 259061981 573264661 /nfs/dbraw/zinc/26/46/61/573264661.db2.gz JSPQYIPSEPDLNS-UHFFFAOYSA-N 0 0 163.180 0.897 10 0 ACAERN Cc1cnnc(CCCO)n1 258615710 573264676 /nfs/dbraw/zinc/26/46/76/573264676.db2.gz WFBGEJUJINAVPL-UHFFFAOYSA-N 0 0 153.185 0.105 10 0 ACAERN NCC(F)(F)C(=O)NCCCCF 308342047 573264681 /nfs/dbraw/zinc/26/46/81/573264681.db2.gz RMAOTZKNVIEXNL-UHFFFAOYSA-N 0 0 198.188 0.446 10 0 ACAERN CCCC(=O)CN(C)CCOC 50184188 573264688 /nfs/dbraw/zinc/26/46/88/573264688.db2.gz MDVGYOQYGLXANJ-UHFFFAOYSA-N 0 0 173.256 0.934 10 0 ACAERN CN1OC(C)(C)C(=O)C1=S 238327412 573264691 /nfs/dbraw/zinc/26/46/91/573264691.db2.gz LDOKXCQOCNORQS-UHFFFAOYSA-N 0 0 159.210 0.539 10 0 ACAERN CN1C(=O)N(C#N)C[C@H]1c1ccc[nH]1 259400988 573264702 /nfs/dbraw/zinc/26/47/02/573264702.db2.gz KIMPIQZCPKUFOV-QMMMGPOBSA-N 0 0 190.206 0.904 10 0 ACAERN Cc1cccc(N)c1OCCO 116324402 573264711 /nfs/dbraw/zinc/26/47/11/573264711.db2.gz CVLRXSLHYXEMJG-UHFFFAOYSA-N 0 0 167.208 0.948 10 0 ACAERN CN1N[C@H](C(C)(C)C)CC1=O 258615765 573264733 /nfs/dbraw/zinc/26/47/33/573264733.db2.gz WFUDJSQOQFAPRA-LURJTMIESA-N 0 0 156.229 0.768 10 0 ACAERN CSc1nc(N)nc([C@@H](C)O)n1 116324845 573264765 /nfs/dbraw/zinc/26/47/65/573264765.db2.gz WXWFPQXHEKFXJZ-GSVOUGTGSA-N 0 0 186.240 0.229 10 0 ACAERN OCCC1(c2cc[nH]c2)COC1 259398160 573264779 /nfs/dbraw/zinc/26/47/79/573264779.db2.gz XCXQVKLKCLTUJY-UHFFFAOYSA-N 0 0 167.208 0.665 10 0 ACAERN CO[C@H](C)Cc1nc(C=O)c[nH]1 129272271 573264780 /nfs/dbraw/zinc/26/47/80/573264780.db2.gz SJNMBIXPNUMMLF-ZCFIWIBFSA-N 0 0 168.196 0.800 10 0 ACAERN C[C@@H](CCO)NC(=O)c1cc(N)c[nH]1 132251698 573264781 /nfs/dbraw/zinc/26/47/81/573264781.db2.gz QXUASBGLITXWNP-LURJTMIESA-N 0 0 197.238 0.098 10 0 ACAERN CC(C)S(=O)(=O)Cc1cnco1 258265620 573264821 /nfs/dbraw/zinc/26/48/21/573264821.db2.gz SFCJYHHMSMPHNF-UHFFFAOYSA-N 0 0 189.236 0.998 10 0 ACAERN O=C([O-])[C@H](C[NH2+]C1CC1)[C@H]1CCOC1 258266033 573264843 /nfs/dbraw/zinc/26/48/43/573264843.db2.gz UIHSSLKDUIVENZ-IONNQARKSA-N 0 0 199.250 0.476 10 0 ACAERN CO[C@@H]1CC[C@@H](NC(N)=O)[C@@H](C)O1 238327449 573264846 /nfs/dbraw/zinc/26/48/46/573264846.db2.gz KZPJGGCRHYTWBR-QYNIQEEDSA-N 0 0 188.227 0.195 10 0 ACAERN C[N@@H+]1CC[C@@H]2C[C@@H](C(=O)[O-])[C@@H]2C1 238327869 573264891 /nfs/dbraw/zinc/26/48/91/573264891.db2.gz RZGKTCLIUXQXCM-BWZBUEFSSA-N 0 0 169.224 0.659 10 0 ACAERN COC[C@@H]1CCC[N@@H+]1C/C=C\C(=O)[O-] 77985455 573264899 /nfs/dbraw/zinc/26/48/99/573264899.db2.gz AWBPFPDNSGGTCE-LVCFMKKZSA-N 0 0 199.250 0.738 10 0 ACAERN CC1(C2CC2)CNC(=O)NC1 258488376 573264937 /nfs/dbraw/zinc/26/49/37/573264937.db2.gz JUHGVZKZWRPWLF-UHFFFAOYSA-N 0 0 154.213 0.716 10 0 ACAERN CN(C)C(=O)c1cnsc1N 257985124 573264952 /nfs/dbraw/zinc/26/49/52/573264952.db2.gz XKHHYYWAGOKWLM-UHFFFAOYSA-N 0 0 171.225 0.427 10 0 ACAERN CN[C@@H]1CCCCN1NC 238328300 573264955 /nfs/dbraw/zinc/26/49/55/573264955.db2.gz ZIMLEMSTXMGSEG-ZETCQYMHSA-N 0 0 143.234 0.152 10 0 ACAERN Cn1ccnc1C[C@H](O)C(C)(C)O 236072566 573264957 /nfs/dbraw/zinc/26/49/57/573264957.db2.gz ZMVDLXFMXUTXRU-ZETCQYMHSA-N 0 0 184.239 0.094 10 0 ACAERN CC(=O)Nc1n[nH]c2ncc(N)cc12 116349333 573265037 /nfs/dbraw/zinc/26/50/37/573265037.db2.gz ABHOCLNMTWGAJN-UHFFFAOYSA-N 0 0 191.194 0.499 10 0 ACAERN COC(=O)c1cc(NC(C)=O)[nH]n1 142355819 573265038 /nfs/dbraw/zinc/26/50/38/573265038.db2.gz YOBQQSNOZUVLJW-UHFFFAOYSA-N 0 0 183.167 0.155 10 0 ACAERN CC1=N[C@@H]2C[C@@H](O)CC[C@H]2O1 257986216 573265057 /nfs/dbraw/zinc/26/50/57/573265057.db2.gz NVXDRLHKIJDSMP-XLPZGREQSA-N 0 0 155.197 0.717 10 0 ACAERN CC[C@H]1NCC(=O)N1C[C@H]1CCOC1 123934786 573265063 /nfs/dbraw/zinc/26/50/63/573265063.db2.gz FPHSAGHZDYJDKM-BDAKNGLRSA-N 0 0 198.266 0.191 10 0 ACAERN CCOc1nc(N)nc2nccnc12 142370434 573265137 /nfs/dbraw/zinc/26/51/37/573265137.db2.gz VAJUOMDDHCPZHT-UHFFFAOYSA-N 0 0 191.194 0.401 10 0 ACAERN CN1CC(=O)C(C)(C)C1=O 238327750 573265161 /nfs/dbraw/zinc/26/51/61/573265161.db2.gz MJALINHLGUDDHO-UHFFFAOYSA-N 0 0 141.170 0.054 10 0 ACAERN CNc1cc(C)n(C)c(=O)n1 238327468 573265167 /nfs/dbraw/zinc/26/51/67/573265167.db2.gz LCTVGBTVHTZLPK-UHFFFAOYSA-N 0 0 153.185 0.130 10 0 ACAERN CC(C)[C@@H](C)CC(=O)NOCCO 308340789 573265223 /nfs/dbraw/zinc/26/52/23/573265223.db2.gz QTEYNZKYFZBCRV-QMMMGPOBSA-N 0 0 189.255 0.709 10 0 ACAERN CCc1[nH]c(=O)c(N)cc1N 257986621 573265246 /nfs/dbraw/zinc/26/52/46/573265246.db2.gz BKOCUJIUNAPWQF-UHFFFAOYSA-N 0 0 153.185 0.514 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+]C12CC2 257985034 573265282 /nfs/dbraw/zinc/26/52/82/573265282.db2.gz BHODHADQOGARLM-LURJTMIESA-N 0 0 155.197 0.603 10 0 ACAERN COc1ccc(F)cc1[C@H](N)NN 259400574 573265313 /nfs/dbraw/zinc/26/53/13/573265313.db2.gz LTUORLXXTRRDPN-MRVPVSSYSA-N 0 0 185.202 0.255 10 0 ACAERN CC[C@H]1CC(=O)N(CC)N1 257986821 573265379 /nfs/dbraw/zinc/26/53/79/573265379.db2.gz BNQINHVSPOAJEP-LURJTMIESA-N 0 0 142.202 0.522 10 0 ACAERN C[C@@H]1C[C@](C)(NC=O)CC[C@@H]1NC=O 142380219 573265406 /nfs/dbraw/zinc/26/54/06/573265406.db2.gz GXLNKHZYXLPMPA-KXUCPTDWSA-N 0 0 198.266 0.426 10 0 ACAERN CNC(=O)Cc1ccc(O)cc1OC 142464308 573266952 /nfs/dbraw/zinc/26/69/52/573266952.db2.gz HPPGNUJNFHWPIT-UHFFFAOYSA-N 0 0 195.218 0.689 10 0 ACAERN CN1C=C[C@H](O)N(C(C)(C)C)C1=O 238327198 573265452 /nfs/dbraw/zinc/26/54/52/573265452.db2.gz ORIIYCWGMHKQCV-ZETCQYMHSA-N 0 0 184.239 0.984 10 0 ACAERN COC[C@@H](O)SC 238327651 573265506 /nfs/dbraw/zinc/26/55/06/573265506.db2.gz SHXKSVRWKNZIOD-BYPYZUCNSA-N 0 0 122.189 0.314 10 0 ACAERN C[NH+](C)C[C@]1(C)C[C@@H](C(=O)[O-])CC1=O 238328288 573265516 /nfs/dbraw/zinc/26/55/16/573265516.db2.gz FUBZHUJRLZBPEB-XVKPBYJWSA-N 0 0 199.250 0.618 10 0 ACAERN CCOCCOC(=O)NCCOC 230539522 573265518 /nfs/dbraw/zinc/26/55/18/573265518.db2.gz JJFGHOZCKKGUTL-UHFFFAOYSA-N 0 0 191.227 0.396 10 0 ACAERN CCCC(=O)CN1CCN(C)CC1 50184093 573265530 /nfs/dbraw/zinc/26/55/30/573265530.db2.gz SPINJNXNOSHJIR-UHFFFAOYSA-N 0 0 184.283 0.603 10 0 ACAERN OCCC1(C2CCOCC2)COC1 259060834 573265543 /nfs/dbraw/zinc/26/55/43/573265543.db2.gz BLXCGXZKPUMTRT-UHFFFAOYSA-N 0 0 186.251 0.812 10 0 ACAERN CCCc1nnc2n1CC[C@H](CO)C2 258266559 573265550 /nfs/dbraw/zinc/26/55/50/573265550.db2.gz MZNKHPDLVLEJAK-QMMMGPOBSA-N 0 0 195.266 0.785 10 0 ACAERN C[C@H](CO)CNC(=O)C1=CCCO1 308340787 573265557 /nfs/dbraw/zinc/26/55/57/573265557.db2.gz QSWYFSRFOGXMRV-ZETCQYMHSA-N 0 0 185.223 0.035 10 0 ACAERN NC(=O)/C=C/c1cccc(N)c1 116323650 573265559 /nfs/dbraw/zinc/26/55/59/573265559.db2.gz FVWDYQOFIQLBQD-SNAWJCMRSA-N 0 0 162.192 0.767 10 0 ACAERN COC(=O)O[C@H](C)CCO 238327339 573265563 /nfs/dbraw/zinc/26/55/63/573265563.db2.gz YPPVZOKZIPRAQK-RXMQYKEDSA-N 0 0 148.158 0.540 10 0 ACAERN COCCOCCOC1CC(=O)C1 126007565 573265572 /nfs/dbraw/zinc/26/55/72/573265572.db2.gz NJORPALMFDVZEX-UHFFFAOYSA-N 0 0 188.223 0.398 10 0 ACAERN COC(=O)[C@@H]1CCCn2ccnc21 238335000 573265592 /nfs/dbraw/zinc/26/55/92/573265592.db2.gz ABDGFFWDUOFRPG-SSDOTTSWSA-N 0 0 180.207 0.934 10 0 ACAERN COC(=O)O[C@@H]1COCCC1=O 238327223 573265602 /nfs/dbraw/zinc/26/56/02/573265602.db2.gz XUZVIXXXQJXKLF-ZCFIWIBFSA-N 0 0 174.152 0.127 10 0 ACAERN C[NH+](C)C[C@]1(C(=O)[O-])CCC[C@@H]1O 238328219 573265720 /nfs/dbraw/zinc/26/57/20/573265720.db2.gz JCKKXMWCWQSDIB-IONNQARKSA-N 0 0 187.239 0.164 10 0 ACAERN CN1C=NC=C(F)[C@H]1O 238327319 573265786 /nfs/dbraw/zinc/26/57/86/573265786.db2.gz VXALPCWYXFQOBQ-RXMQYKEDSA-N 0 0 130.122 0.089 10 0 ACAERN C[NH2+]Cc1cnc([C@@H]2CCOC2)o1 258268799 573265792 /nfs/dbraw/zinc/26/57/92/573265792.db2.gz XRICYASSDJQFLV-SSDOTTSWSA-N 0 0 182.223 0.898 10 0 ACAERN COC(=O)SCCC(N)=O 238327981 573265794 /nfs/dbraw/zinc/26/57/94/573265794.db2.gz KAYBLSHREWHIFM-UHFFFAOYSA-N 0 0 163.198 0.361 10 0 ACAERN CCc1nc(N)nc(C[C@@H](C)OC)n1 129268869 573265797 /nfs/dbraw/zinc/26/57/97/573265797.db2.gz SPDZQUGJXYLUTH-ZCFIWIBFSA-N 0 0 196.254 0.594 10 0 ACAERN CCCC(=O)CN1CCC[C@H]1C(N)=O 50184301 573265799 /nfs/dbraw/zinc/26/57/99/573265799.db2.gz OGMCXADEYBQYDJ-VIFPVBQESA-N 0 0 198.266 0.305 10 0 ACAERN Cn1ccnc1[C@@H](O)CC1OCCO1 236067067 573265801 /nfs/dbraw/zinc/26/58/01/573265801.db2.gz WZALNAQZDKYQAM-ZETCQYMHSA-N 0 0 198.222 0.217 10 0 ACAERN CCC1=NNC(C(N)=S)C1=O 238327088 573265831 /nfs/dbraw/zinc/26/58/31/573265831.db2.gz AMFCEYNZMLJJTN-UHFFFAOYSA-N 0 0 171.225 0.312 10 0 ACAERN COC(=O)O[C@@H]1C=C[C@@H](O)OC1 238327542 573265851 /nfs/dbraw/zinc/26/58/51/573265851.db2.gz JYASCGDJCUSYFX-RITPCOANSA-N 0 0 174.152 0.043 10 0 ACAERN COC(=O)c1n[nH]c2cnc(C)nc12 259400464 573265865 /nfs/dbraw/zinc/26/58/65/573265865.db2.gz JTBBHYFAVAZYJQ-UHFFFAOYSA-N 0 0 192.178 0.448 10 0 ACAERN CNc1ncc2c(=O)[nH]cnc2n1 238327969 573265879 /nfs/dbraw/zinc/26/58/79/573265879.db2.gz MFOJGMGXVSOKTK-UHFFFAOYSA-N 0 0 177.167 0.167 10 0 ACAERN NOCCc1cccc2[nH]cnc12 257986571 573265897 /nfs/dbraw/zinc/26/58/97/573265897.db2.gz KEQBATPOMJHERO-UHFFFAOYSA-N 0 0 177.207 0.996 10 0 ACAERN CCC[C@@H](CO)N(C)C(C)=O 259401014 573265913 /nfs/dbraw/zinc/26/59/13/573265913.db2.gz SDYQCAPHWJVDKW-QMMMGPOBSA-N 0 0 159.229 0.626 10 0 ACAERN COC(=O)O[C@@H]1C=C[C@H](O)OC1 238327531 573265917 /nfs/dbraw/zinc/26/59/17/573265917.db2.gz JYASCGDJCUSYFX-PHDIDXHHSA-N 0 0 174.152 0.043 10 0 ACAERN CN(Cc1cc[nH]c1)C(=O)C(C)(C)O 259061010 573265923 /nfs/dbraw/zinc/26/59/23/573265923.db2.gz WLMFUIHADNHPKH-UHFFFAOYSA-N 0 0 196.250 0.744 10 0 ACAERN CCOC(=O)[C@@](C)(O)c1nccn1C 308341171 573265925 /nfs/dbraw/zinc/26/59/25/573265925.db2.gz IKNMOMCFEFGQQF-VIFPVBQESA-N 0 0 198.222 0.191 10 0 ACAERN CCCC(=O)CN1CCOCC1 50184089 573265943 /nfs/dbraw/zinc/26/59/43/573265943.db2.gz ZDERSGRUIIEUHB-UHFFFAOYSA-N 0 0 171.240 0.688 10 0 ACAERN c1nc2ccn3[nH]nnc3c-2n1 116331683 573265963 /nfs/dbraw/zinc/26/59/63/573265963.db2.gz QZLAVKQIKWPEEU-UHFFFAOYSA-N 0 0 160.140 0.001 10 0 ACAERN COC(=O)[C@H](O)c1cn(C(C)C)nn1 308532163 573265973 /nfs/dbraw/zinc/26/59/73/573265973.db2.gz LELWXXVEYBAAHA-SSDOTTSWSA-N 0 0 199.210 0.065 10 0 ACAERN CCc1[nH]c(=O)nc2c1CCC2 238328014 573266043 /nfs/dbraw/zinc/26/60/43/573266043.db2.gz RXZQDWUGSDVKCZ-UHFFFAOYSA-N 0 0 164.208 0.821 10 0 ACAERN O=C([O-])[C@@H](C[NH2+]C1CC1)[C@H]1CCOC1 258266031 573266049 /nfs/dbraw/zinc/26/60/49/573266049.db2.gz UIHSSLKDUIVENZ-CBAPKCEASA-N 0 0 199.250 0.476 10 0 ACAERN Cc1nnc(CCO)nc1C 258615852 573266059 /nfs/dbraw/zinc/26/60/59/573266059.db2.gz WHFGRSZRTSDPQR-UHFFFAOYSA-N 0 0 153.185 0.023 10 0 ACAERN CO[C@@H]1CC[C@@H]2CCN1CC2=O 238327851 573266080 /nfs/dbraw/zinc/26/60/80/573266080.db2.gz HWPHKUNNOGGDIX-VXNVDRBHSA-N 0 0 169.224 0.644 10 0 ACAERN C=COC[C@H](O)COC 238327243 573266115 /nfs/dbraw/zinc/26/61/15/573266115.db2.gz ZJRLWJZEKSAOQT-ZCFIWIBFSA-N 0 0 132.159 0.154 10 0 ACAERN CC(C)Cn1ncc(N)c1N 116324717 573266125 /nfs/dbraw/zinc/26/61/25/573266125.db2.gz ZQGCEEPAXIZDPY-UHFFFAOYSA-N 0 0 154.217 0.704 10 0 ACAERN Nc1cnc2[nH]nc(OCCF)c2c1 116349236 573266210 /nfs/dbraw/zinc/26/62/10/573266210.db2.gz JIUWMFHUFJSKDO-UHFFFAOYSA-N 0 0 196.185 0.888 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@@H](O)C(C)(C)C 236067525 573266259 /nfs/dbraw/zinc/26/62/59/573266259.db2.gz FHLURTUBXWFRNY-JGVFFNPUSA-N 0 0 198.266 0.861 10 0 ACAERN CN1CC(=O)N=C1c1ncccn1 236063553 573266368 /nfs/dbraw/zinc/26/63/68/573266368.db2.gz JGPFLAGLDRDVFL-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN CC(C)(C)[C@H]1CC(=O)NC(=O)N1 116325017 573266387 /nfs/dbraw/zinc/26/63/87/573266387.db2.gz RJOHBHBYZMQMNV-RXMQYKEDSA-N 0 0 170.212 0.631 10 0 ACAERN CNC(=O)[C@H]1CC=CC[C@H]1NC(C)=O 238327096 573266394 /nfs/dbraw/zinc/26/63/94/573266394.db2.gz VPZHMFSJEQCXBY-DTWKUNHWSA-N 0 0 196.250 0.203 10 0 ACAERN CCCc1nnc2n1CC[C@@H](CO)C2 258266554 573266420 /nfs/dbraw/zinc/26/64/20/573266420.db2.gz MZNKHPDLVLEJAK-MRVPVSSYSA-N 0 0 195.266 0.785 10 0 ACAERN CS(=O)(=O)Cc1cc(N)ns1 257984938 573266422 /nfs/dbraw/zinc/26/64/22/573266422.db2.gz XFRXNCRCFSAWAJ-UHFFFAOYSA-N 0 0 192.265 0.270 10 0 ACAERN Cc1ccc([C@@H](N)NN)cc1C 259400618 573266425 /nfs/dbraw/zinc/26/64/25/573266425.db2.gz LUGHPGOMRMEQSP-VIFPVBQESA-N 0 0 165.240 0.724 10 0 ACAERN CC1(C)O[C@@H]2CC(O)C[C@H]2O1 142411060 573266454 /nfs/dbraw/zinc/26/64/54/573266454.db2.gz YKVDBUFHMGXOOC-RNFRBKRXSA-N 0 0 158.197 0.661 10 0 ACAERN OC1CN(Cc2cc(Cl)ccn2)C1 86131092 573268627 /nfs/dbraw/zinc/26/86/27/573268627.db2.gz YONMGCMMGXNXSY-UHFFFAOYSA-N 0 0 198.653 0.912 10 0 ACAERN O=c1ccn(Cc2ncccn2)cc1 123938058 573266502 /nfs/dbraw/zinc/26/65/02/573266502.db2.gz WBGBMUNCPFLIKG-UHFFFAOYSA-N 0 0 187.202 0.687 10 0 ACAERN COC[C@@H]1CCC[N@@H+]1C/C=C/C(=O)[O-] 77985459 573266522 /nfs/dbraw/zinc/26/65/22/573266522.db2.gz AWBPFPDNSGGTCE-SGRBOOSSSA-N 0 0 199.250 0.738 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)/C=C\C1CC1 308340772 573266542 /nfs/dbraw/zinc/26/65/42/573266542.db2.gz QSPNDCZDGXKIFZ-BWNLKHSUSA-N 0 0 183.251 0.838 10 0 ACAERN COC(=O)O[C@H]1C=C[C@@H](O)OC1 238327250 573266545 /nfs/dbraw/zinc/26/65/45/573266545.db2.gz JYASCGDJCUSYFX-WDSKDSINSA-N 0 0 174.152 0.043 10 0 ACAERN NCC(F)(F)C(=O)NCC1CCC1 308341582 573266551 /nfs/dbraw/zinc/26/65/51/573266551.db2.gz RGACWPGMSUXIEF-UHFFFAOYSA-N 0 0 192.209 0.497 10 0 ACAERN CO[C@@H](C)Cc1nc(C=O)c[nH]1 129272051 573266575 /nfs/dbraw/zinc/26/65/75/573266575.db2.gz SJNMBIXPNUMMLF-LURJTMIESA-N 0 0 168.196 0.800 10 0 ACAERN CN1O[C@H](CO)C[C@@H]1C(F)(F)F 238327780 573266578 /nfs/dbraw/zinc/26/65/78/573266578.db2.gz VBWXSJLZIPXHEM-CRCLSJGQSA-N 0 0 185.145 0.545 10 0 ACAERN COc1cc2ncc(N)cn2n1 116340681 573266648 /nfs/dbraw/zinc/26/66/48/573266648.db2.gz CAXCVGZHDXTEFZ-UHFFFAOYSA-N 0 0 164.168 0.320 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@@H](O)C1CC1 236067542 573266652 /nfs/dbraw/zinc/26/66/52/573266652.db2.gz DWLLEPZKVRHXMO-YUMQZZPRSA-N 0 0 182.223 0.224 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)/C=C\C1CC1 308340775 573266671 /nfs/dbraw/zinc/26/66/71/573266671.db2.gz QSPNDCZDGXKIFZ-WXSHZEGDSA-N 0 0 183.251 0.838 10 0 ACAERN CNc1ncc2nc(N)sc2n1 238328125 573266724 /nfs/dbraw/zinc/26/67/24/573266724.db2.gz GJDXLRVHRGUBQP-UHFFFAOYSA-N 0 0 181.224 0.710 10 0 ACAERN [NH3+]CCc1ccccc1CC(=O)[O-] 77987780 573266725 /nfs/dbraw/zinc/26/67/25/573266725.db2.gz NVCOGHLNFFKUTN-UHFFFAOYSA-N 0 0 179.219 0.815 10 0 ACAERN CNc1ncc2cnc(N)nc2n1 238328085 573266731 /nfs/dbraw/zinc/26/67/31/573266731.db2.gz KIXLTLBKMGJOMC-UHFFFAOYSA-N 0 0 176.183 0.044 10 0 ACAERN O=C1C[C@@H](O)[C@H]2CCCCCN12 257986434 573266741 /nfs/dbraw/zinc/26/67/41/573266741.db2.gz KCUTZBFJBZBCAN-HTQZYQBOSA-N 0 0 169.224 0.522 10 0 ACAERN CCC(=O)N1CCc2oc(N)nc2C1 259062530 573266772 /nfs/dbraw/zinc/26/67/72/573266772.db2.gz HLZZGBNKZKXVJU-UHFFFAOYSA-N 0 0 195.222 0.552 10 0 ACAERN CC1(C[NH+]2CC(O)C2)CCC1 306408472 573266776 /nfs/dbraw/zinc/26/67/76/573266776.db2.gz MTBLYPVVJGAXJF-UHFFFAOYSA-N 0 0 155.241 0.853 10 0 ACAERN Cn1cc(CC(C)(C)CO)nn1 236068241 573266786 /nfs/dbraw/zinc/26/67/86/573266786.db2.gz MWNDNLVQYYFUMF-UHFFFAOYSA-N 0 0 169.228 0.376 10 0 ACAERN COCO[C@H](C)C[C@@H](O)CCCO 212555400 573266806 /nfs/dbraw/zinc/26/68/06/573266806.db2.gz JXDSLXDGWHKXRP-BDAKNGLRSA-N 0 0 192.255 0.519 10 0 ACAERN COC[C@H]1CCC[N@@H+]1C/C=C\C(=O)[O-] 77985462 573266807 /nfs/dbraw/zinc/26/68/07/573266807.db2.gz AWBPFPDNSGGTCE-AZVKUDOFSA-N 0 0 199.250 0.738 10 0 ACAERN CO[C@H](C)Cc1noc(C(C)=O)n1 129232058 573269113 /nfs/dbraw/zinc/26/91/13/573269113.db2.gz GGOKLVMJLBYELL-RXMQYKEDSA-N 0 0 184.195 0.850 10 0 ACAERN COC(=O)[C@@H]1CC(=O)[C@@H](C)S1 238329095 573269114 /nfs/dbraw/zinc/26/91/14/573269114.db2.gz LZXVQRBHGWBTTG-XINAWCOVSA-N 0 0 174.221 0.623 10 0 ACAERN C=CC(=O)NC(=O)CC 142396364 573266901 /nfs/dbraw/zinc/26/69/01/573266901.db2.gz COYSXVQTMDAUAT-UHFFFAOYSA-N 0 0 127.143 0.225 10 0 ACAERN CNC(=O)[C@H]1CCCCC1=O 238327224 573267040 /nfs/dbraw/zinc/26/70/40/573267040.db2.gz XALHUGOYUIFGIS-LURJTMIESA-N 0 0 155.197 0.492 10 0 ACAERN Cc1nc(N)cc2nc[nH]c12 258615755 573267076 /nfs/dbraw/zinc/26/70/76/573267076.db2.gz WFQOPUCOQQIVEM-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN CCc1nc(=O)n(C(C)C)c(=O)[nH]1 238328110 573267149 /nfs/dbraw/zinc/26/71/49/573267149.db2.gz HUPRPQGLHGZUNN-UHFFFAOYSA-N 0 0 183.211 0.075 10 0 ACAERN CC1=N[C@@H]2C[C@H](O)CC[C@@H]2O1 257986208 573267150 /nfs/dbraw/zinc/26/71/50/573267150.db2.gz NVXDRLHKIJDSMP-PRJMDXOYSA-N 0 0 155.197 0.717 10 0 ACAERN CC(=CC(N)=O)NC[C@@H]1CCCO1 308341610 573267188 /nfs/dbraw/zinc/26/71/88/573267188.db2.gz RHSQFMMNAYUWLE-TVSKSKRASA-N 0 0 184.239 0.144 10 0 ACAERN CSc1nc(N)nc([C@H](C)O)n1 116324844 573267239 /nfs/dbraw/zinc/26/72/39/573267239.db2.gz WXWFPQXHEKFXJZ-VKHMYHEASA-N 0 0 186.240 0.229 10 0 ACAERN CC(=CC(N)=O)NC[C@H]1CCCO1 308341609 573267255 /nfs/dbraw/zinc/26/72/55/573267255.db2.gz RHSQFMMNAYUWLE-GRKOMRHMSA-N 0 0 184.239 0.144 10 0 ACAERN O=C1CC[C@@H]2C[NH2+][C@H](C(=O)[O-])C[C@@H]2C1 116341579 573267271 /nfs/dbraw/zinc/26/72/71/573267271.db2.gz SQCKSLRDDBMPBB-FJXKBIBVSA-N 0 0 197.234 0.418 10 0 ACAERN CN1CC(=O)N=C1c1ncc[nH]1 236063501 573267318 /nfs/dbraw/zinc/26/73/18/573267318.db2.gz YJAJYQDKADSDRD-UHFFFAOYSA-N 0 0 164.168 0.516 10 0 ACAERN CCCC(=O)CN(C)CC(=O)NC 50184310 573267392 /nfs/dbraw/zinc/26/73/92/573267392.db2.gz LIJHBTGZKSZJQG-UHFFFAOYSA-N 0 0 186.255 0.033 10 0 ACAERN Cn1cc(CC(=O)C(F)F)nn1 236067337 573267404 /nfs/dbraw/zinc/26/74/04/573267404.db2.gz XSGZJJJIWCFVHX-UHFFFAOYSA-N 0 0 175.138 0.192 10 0 ACAERN CNC(=O)Cc1cccc2c1NCC2 258268732 573267409 /nfs/dbraw/zinc/26/74/09/573267409.db2.gz UPJOFKICJWMTDC-UHFFFAOYSA-N 0 0 190.246 0.943 10 0 ACAERN CNC(=O)[C@H]1CCCCC12OCCO2 238327215 573267423 /nfs/dbraw/zinc/26/74/23/573267423.db2.gz AMQKDBCKHPLCKM-MRVPVSSYSA-N 0 0 199.250 0.666 10 0 ACAERN CO[C@@H]1CC[C@@H](O)C1(OC)OC 238327484 573267438 /nfs/dbraw/zinc/26/74/38/573267438.db2.gz NLXYZENKQHUUCH-RNFRBKRXSA-N 0 0 176.212 0.145 10 0 ACAERN CCOc1n[nH]c2ncc(N)cc12 116349470 573267440 /nfs/dbraw/zinc/26/74/40/573267440.db2.gz ILOAHFQHFWCQOK-UHFFFAOYSA-N 0 0 178.195 0.939 10 0 ACAERN CC(=O)CCN1CCC(=O)N1C 257986802 573267470 /nfs/dbraw/zinc/26/74/70/573267470.db2.gz BNACLILGEGUUPP-UHFFFAOYSA-N 0 0 170.212 0.045 10 0 ACAERN OCCc1coc([C@@H]2CCC[NH2+]2)n1 258266628 573267502 /nfs/dbraw/zinc/26/75/02/573267502.db2.gz XPDKXBSDMYAGQQ-QMMMGPOBSA-N 0 0 182.223 0.634 10 0 ACAERN [O-]c1cnn([C@@H]2CC[NH2+]C2)c1Cl 258268473 573267510 /nfs/dbraw/zinc/26/75/10/573267510.db2.gz BBUPSIVNRSKLMZ-RXMQYKEDSA-N 0 0 187.630 0.777 10 0 ACAERN [NH3+]CCc1cc(F)c(O)c(C(=O)[O-])c1 258267929 573267584 /nfs/dbraw/zinc/26/75/84/573267584.db2.gz YYLZLVONCJFJOC-UHFFFAOYSA-N 0 0 199.181 0.731 10 0 ACAERN COC[C@H]1CCC[N@@H+]1C/C=C/C(=O)[O-] 77985463 573267620 /nfs/dbraw/zinc/26/76/20/573267620.db2.gz AWBPFPDNSGGTCE-HYYFJVDXSA-N 0 0 199.250 0.738 10 0 ACAERN CN1C=C[C@@H](O)N(C(C)(C)C)C1=O 238327117 573267663 /nfs/dbraw/zinc/26/76/63/573267663.db2.gz ORIIYCWGMHKQCV-SSDOTTSWSA-N 0 0 184.239 0.984 10 0 ACAERN CN1N[C@@H](C(C)(C)C)CC1=O 258615767 573267694 /nfs/dbraw/zinc/26/76/94/573267694.db2.gz WFUDJSQOQFAPRA-ZCFIWIBFSA-N 0 0 156.229 0.768 10 0 ACAERN Cc1ccc2ncc(CC(N)=O)n2c1 142365395 573267706 /nfs/dbraw/zinc/26/77/06/573267706.db2.gz XUZMDHALDVYKAY-UHFFFAOYSA-N 0 0 189.218 0.671 10 0 ACAERN CO[C@@H]1CC[C@@H](O)[C@@H](CO)C1 238327644 573267800 /nfs/dbraw/zinc/26/78/00/573267800.db2.gz NIZYYNPQDYLVHF-BWZBUEFSSA-N 0 0 160.213 0.155 10 0 ACAERN C[N@@H+]1CCCOC[C@@H]1CC(=O)[O-] 257986777 573267818 /nfs/dbraw/zinc/26/78/18/573267818.db2.gz KHTDLPKYFIXSGE-ZETCQYMHSA-N 0 0 173.212 0.182 10 0 ACAERN CCOC(=O)[C@](C)(O)c1nccn1C 308341170 573267855 /nfs/dbraw/zinc/26/78/55/573267855.db2.gz IKNMOMCFEFGQQF-SECBINFHSA-N 0 0 198.222 0.191 10 0 ACAERN CC(C)(C)C[C@@H]([NH3+])CS(C)(=O)=O 258266041 573267873 /nfs/dbraw/zinc/26/78/73/573267873.db2.gz UIJSPPONBVLCQM-SSDOTTSWSA-N 0 0 193.312 0.795 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)/C=C/C1CC1 308340773 573267913 /nfs/dbraw/zinc/26/79/13/573267913.db2.gz QSPNDCZDGXKIFZ-JBGJSGBSSA-N 0 0 183.251 0.838 10 0 ACAERN CNC(=O)[C@@H]1CCCn2nccc21 642885439 573267927 /nfs/dbraw/zinc/26/79/27/573267927.db2.gz KCYARYZBGKFENR-SSDOTTSWSA-N 0 0 179.223 0.507 10 0 ACAERN CN1C=NC=C(F)[C@@H]1O 238327308 573267928 /nfs/dbraw/zinc/26/79/28/573267928.db2.gz VXALPCWYXFQOBQ-YFKPBYRVSA-N 0 0 130.122 0.089 10 0 ACAERN C[C@@H](CO)CNC(=O)C1=CCCO1 308340786 573267940 /nfs/dbraw/zinc/26/79/40/573267940.db2.gz QSWYFSRFOGXMRV-SSDOTTSWSA-N 0 0 185.223 0.035 10 0 ACAERN C[NH+](C)C[C@]1(C(=O)[O-])CCC[C@H]1O 238328231 573267949 /nfs/dbraw/zinc/26/79/49/573267949.db2.gz JCKKXMWCWQSDIB-VXNVDRBHSA-N 0 0 187.239 0.164 10 0 ACAERN CC1(C)[C@H](O)[C@H](O)C1(C)C 142400419 573267951 /nfs/dbraw/zinc/26/79/51/573267951.db2.gz HMHBVUZQWZWVTM-OLQVQODUSA-N 0 0 144.214 0.774 10 0 ACAERN COC(=O)[C@@H](NC1CC1)c1cc[nH]c1 259062856 573268012 /nfs/dbraw/zinc/26/80/12/573268012.db2.gz MQLSAQIWTVZULY-VIFPVBQESA-N 0 0 194.234 0.981 10 0 ACAERN CNc1ncc2c[nH]c(=O)nc2n1 238328101 573268018 /nfs/dbraw/zinc/26/80/18/573268018.db2.gz KAENMVLZMYLOHW-UHFFFAOYSA-N 0 0 177.167 0.167 10 0 ACAERN COC(=O)O[C@H]1C=C[C@H](O)OC1 238327240 573268050 /nfs/dbraw/zinc/26/80/50/573268050.db2.gz JYASCGDJCUSYFX-NTSWFWBYSA-N 0 0 174.152 0.043 10 0 ACAERN Cn1cnc(-c2ncc(C=O)n2C)c1 142360197 573268104 /nfs/dbraw/zinc/26/81/04/573268104.db2.gz PUWQIRAYAPGCKK-UHFFFAOYSA-N 0 0 190.206 0.633 10 0 ACAERN C[N@@H+]1CCCOC[C@H]1CC(=O)[O-] 257986775 573268136 /nfs/dbraw/zinc/26/81/36/573268136.db2.gz KHTDLPKYFIXSGE-SSDOTTSWSA-N 0 0 173.212 0.182 10 0 ACAERN COc1cc(O)c2c(c1)[C@H](O)OC2=O 142401413 573268150 /nfs/dbraw/zinc/26/81/50/573268150.db2.gz WJTGAFRMOLBCSV-MRVPVSSYSA-N 0 0 196.158 0.562 10 0 ACAERN Cn1ccnc1C1=NC(C)(C)C(=O)N1 236067880 573268186 /nfs/dbraw/zinc/26/81/86/573268186.db2.gz BYGUBDFFJMNTAP-UHFFFAOYSA-N 0 0 192.222 0.075 10 0 ACAERN OCCc1coc([C@H]2CCC[NH2+]2)n1 258266623 573268213 /nfs/dbraw/zinc/26/82/13/573268213.db2.gz XPDKXBSDMYAGQQ-MRVPVSSYSA-N 0 0 182.223 0.634 10 0 ACAERN COC(=O)O[C@H](C)C(C)=O 238327316 573268255 /nfs/dbraw/zinc/26/82/55/573268255.db2.gz LBPOPFJJHAITLM-RXMQYKEDSA-N 0 0 146.142 0.747 10 0 ACAERN C[C@@H]1C[C@@](C)(NC=O)CC[C@@H]1NC=O 142380622 573268270 /nfs/dbraw/zinc/26/82/70/573268270.db2.gz GXLNKHZYXLPMPA-UTLUCORTSA-N 0 0 198.266 0.426 10 0 ACAERN C[C@H]([NH3+])C[C@H]1C[C@@H]1C(=O)[O-] 257986586 573268271 /nfs/dbraw/zinc/26/82/71/573268271.db2.gz BJSWYRLRONZPPM-ZLUOBGJFSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)/C=C/C1CC1 308340774 573268273 /nfs/dbraw/zinc/26/82/73/573268273.db2.gz QSPNDCZDGXKIFZ-KTERXBQFSA-N 0 0 183.251 0.838 10 0 ACAERN C[NH2+]Cc1cnc([C@H]2CCOC2)o1 258268802 573268295 /nfs/dbraw/zinc/26/82/95/573268295.db2.gz XRICYASSDJQFLV-ZETCQYMHSA-N 0 0 182.223 0.898 10 0 ACAERN O=C([O-])[C@@H](C[NH2+]C1CC1)[C@@H]1CCOC1 258266029 573268307 /nfs/dbraw/zinc/26/83/07/573268307.db2.gz UIHSSLKDUIVENZ-APPZFPTMSA-N 0 0 199.250 0.476 10 0 ACAERN Cn1cc(CC(=O)C(C)(C)O)cn1 236067200 573268326 /nfs/dbraw/zinc/26/83/26/573268326.db2.gz KXJZPLKGIFFTPX-UHFFFAOYSA-N 0 0 182.223 0.303 10 0 ACAERN CCCC(=O)CN1CCC[C@@H]1C(N)=O 50184300 573268361 /nfs/dbraw/zinc/26/83/61/573268361.db2.gz OGMCXADEYBQYDJ-SECBINFHSA-N 0 0 198.266 0.305 10 0 ACAERN CCn1nc2c(c1C=O)CNC2 257986661 573268362 /nfs/dbraw/zinc/26/83/62/573268362.db2.gz BLEDPWMLBXLXHO-UHFFFAOYSA-N 0 0 165.196 0.319 10 0 ACAERN CCn1[nH]c(=O)c2cc(N)ccc21 142377092 573268383 /nfs/dbraw/zinc/26/83/83/573268383.db2.gz QIFMXUCNDMQVLK-UHFFFAOYSA-N 0 0 177.207 0.932 10 0 ACAERN CNC(=O)[C@H]1CC=CC[C@@H]1NC(C)=O 238327074 573268386 /nfs/dbraw/zinc/26/83/86/573268386.db2.gz VPZHMFSJEQCXBY-IUCAKERBSA-N 0 0 196.250 0.203 10 0 ACAERN C[C@]1([NH2+][C@@H]2CC[C@@H]2C(=O)[O-])CCOC1 235751019 573268433 /nfs/dbraw/zinc/26/84/33/573268433.db2.gz LNKANAFVGCOZCV-XKSSXDPKSA-N 0 0 199.250 0.618 10 0 ACAERN COC(=N)C(=N)OC 105457366 573268434 /nfs/dbraw/zinc/26/84/34/573268434.db2.gz NSBPFQFYFXRMNJ-UHFFFAOYSA-N 0 0 116.120 0.234 10 0 ACAERN COC(=O)S[C@@H]1CC(=O)N1 238328169 573268453 /nfs/dbraw/zinc/26/84/53/573268453.db2.gz DOVBYXARPVSPGX-SCSAIBSYSA-N 0 0 161.182 0.332 10 0 ACAERN CSc1nnc(N)o1 259062837 573268485 /nfs/dbraw/zinc/26/84/85/573268485.db2.gz BCUGPDMWXYDQFG-UHFFFAOYSA-N 0 0 131.160 0.374 10 0 ACAERN Nc1cc(C(=O)NC2CCC2)on1 257985056 573268528 /nfs/dbraw/zinc/26/85/28/573268528.db2.gz XIIIVBLBVOMHEU-UHFFFAOYSA-N 0 0 181.195 0.539 10 0 ACAERN NNc1nc(-c2cc[nH]c2)c[nH]1 259061905 573268535 /nfs/dbraw/zinc/26/85/35/573268535.db2.gz JRCBHNSTWBROPQ-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN Cc1cccc(CN2CC(CO)C2)n1 86136574 573268549 /nfs/dbraw/zinc/26/85/49/573268549.db2.gz OVFFQEQGMIHCDP-UHFFFAOYSA-N 0 0 192.262 0.814 10 0 ACAERN CO[C@H](C)Cc1noc(C=O)n1 129232506 573268559 /nfs/dbraw/zinc/26/85/59/573268559.db2.gz CSUIPDQOTJQABV-RXMQYKEDSA-N 0 0 170.168 0.460 10 0 ACAERN CS(=O)(=O)Cc1cc(N)sn1 257985033 573268573 /nfs/dbraw/zinc/26/85/73/573268573.db2.gz XHGITMSPJIWWAV-UHFFFAOYSA-N 0 0 192.265 0.270 10 0 ACAERN COc1ccc(-n2nccc2N)cn1 116334089 573268603 /nfs/dbraw/zinc/26/86/03/573268603.db2.gz LHVXBFGEXPOYMC-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN Nc1ccn2c(CC(=O)[O-])[nH+]cc2c1 258489565 573268606 /nfs/dbraw/zinc/26/86/06/573268606.db2.gz JGRJAAVHJHKGEE-UHFFFAOYSA-N 0 0 191.190 0.544 10 0 ACAERN CCO[C@@H]1C[C@@H]1c1nnc(CN)o1 689905728 573268668 /nfs/dbraw/zinc/26/86/68/573268668.db2.gz WJDPXGBZAWLECV-NTSWFWBYSA-N 0 0 183.211 0.421 10 0 ACAERN ONCc1ccoc1 116379763 573268672 /nfs/dbraw/zinc/26/86/72/573268672.db2.gz RONDPOWZPCVZTL-UHFFFAOYSA-N 0 0 113.116 0.758 10 0 ACAERN O=C([O-])[C@H]1CCC[NH2+]C12CC2 257985038 573268699 /nfs/dbraw/zinc/26/86/99/573268699.db2.gz BHODHADQOGARLM-ZCFIWIBFSA-N 0 0 155.197 0.603 10 0 ACAERN CN1C(=O)N(C#N)C[C@@H]1c1ccc[nH]1 259400982 573268700 /nfs/dbraw/zinc/26/87/00/573268700.db2.gz KIMPIQZCPKUFOV-MRVPVSSYSA-N 0 0 190.206 0.904 10 0 ACAERN C[C@]1(N2CCCNC2=O)CCCOC1 235751236 573268726 /nfs/dbraw/zinc/26/87/26/573268726.db2.gz BAFDWOFTXDXLFA-JTQLQIEISA-N 0 0 198.266 0.971 10 0 ACAERN C[C@H]([NH3+])C[C@H]1C[C@H]1C(=O)[O-] 257986574 573268731 /nfs/dbraw/zinc/26/87/31/573268731.db2.gz BJSWYRLRONZPPM-HCWXCVPCSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H]1N[C@H](C)CCC1=O 142423586 573268738 /nfs/dbraw/zinc/26/87/38/573268738.db2.gz SZKYJGRAVJWKNC-RITPCOANSA-N 0 0 127.187 0.716 10 0 ACAERN NNc1ccnc(Cn2cccn2)c1 86135533 573268761 /nfs/dbraw/zinc/26/87/61/573268761.db2.gz CKOSZJYKLKKUEQ-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN [NH3+]C[C@@]1(F)CC[C@@H](C(=O)[O-])C1 258617311 573268779 /nfs/dbraw/zinc/26/87/79/573268779.db2.gz WJYKYHGCJYGWDL-IYSWYEEDSA-N 0 0 161.176 0.538 10 0 ACAERN O=C([O-])[C@@H]1CCCN([C@@H]2CC[NH2+]C2)C1 74237686 573268783 /nfs/dbraw/zinc/26/87/83/573268783.db2.gz CCGCMQGXFNVDKP-RKDXNWHRSA-N 0 0 198.266 0.145 10 0 ACAERN CC(C)C[C@H](CO)CNN 257986569 573268784 /nfs/dbraw/zinc/26/87/84/573268784.db2.gz BJQDININNNLREA-ZETCQYMHSA-N 0 0 146.234 0.104 10 0 ACAERN CCc1noc(C[C@@H]2COCC[NH2+]2)n1 82910341 573268786 /nfs/dbraw/zinc/26/87/86/573268786.db2.gz YKXMJODSMQGYMB-SSDOTTSWSA-N 0 0 197.238 0.163 10 0 ACAERN C[C@]1([C@@H]2CCCOC2)CNC(=O)O1 258272660 573268814 /nfs/dbraw/zinc/26/88/14/573268814.db2.gz IKEHOCILNBVIAI-VXNVDRBHSA-N 0 0 185.223 0.912 10 0 ACAERN O=C1C[C@@H](O)[C@@H]2CCCCCN12 257986438 573268815 /nfs/dbraw/zinc/26/88/15/573268815.db2.gz KCUTZBFJBZBCAN-JGVFFNPUSA-N 0 0 169.224 0.522 10 0 ACAERN Cc1ccccc1CN(C)CNN 259063754 573269175 /nfs/dbraw/zinc/26/91/75/573269175.db2.gz LCJWCXGKNYOSDH-UHFFFAOYSA-N 0 0 179.267 0.848 10 0 ACAERN COC(=O)[C@H](NC1CC1)c1cc[nH]c1 259062855 573268863 /nfs/dbraw/zinc/26/88/63/573268863.db2.gz MQLSAQIWTVZULY-SECBINFHSA-N 0 0 194.234 0.981 10 0 ACAERN CN1CC(=O)N=C1c1nccn1C 236079008 573268902 /nfs/dbraw/zinc/26/89/02/573268902.db2.gz QBSBDHRRAYBGSO-UHFFFAOYSA-N 0 0 178.195 0.526 10 0 ACAERN OC1(c2cc[nH]c2)COC1 259060840 573268911 /nfs/dbraw/zinc/26/89/11/573268911.db2.gz BLZOJXNLHODFQO-UHFFFAOYSA-N 0 0 139.154 0.233 10 0 ACAERN Cc1[nH]nc2c1NC(=O)CN2C 238328621 573268924 /nfs/dbraw/zinc/26/89/24/573268924.db2.gz FNGILFSGNXCUGL-UHFFFAOYSA-N 0 0 166.184 0.106 10 0 ACAERN CC(C)C[C@H]1C[C@H](C(=O)[O-])[NH2+]1 258615629 573268978 /nfs/dbraw/zinc/26/89/78/573268978.db2.gz WDVPPYLPVFUXAH-NKWVEPMBSA-N 0 0 157.213 0.848 10 0 ACAERN NC(=O)[C@@H]1C[C@H]1O[C@@H]1CCCCO1 142469764 573268983 /nfs/dbraw/zinc/26/89/83/573268983.db2.gz KXOFTZDIHUVGTF-BWZBUEFSSA-N 0 0 185.223 0.403 10 0 ACAERN [NH3+][C@H](CCCO)c1cncnc1 211639864 573268985 /nfs/dbraw/zinc/26/89/85/573268985.db2.gz IJZZDOLPUXFJBH-MRVPVSSYSA-N 0 0 167.212 0.249 10 0 ACAERN Cn1cc(C=O)n2ccnc12 258617317 573268993 /nfs/dbraw/zinc/26/89/93/573268993.db2.gz WKCCMELLIYADEI-UHFFFAOYSA-N 0 0 149.153 0.485 10 0 ACAERN C[C@@]1([C@H]2CCCOC2)CNC(=O)O1 258272654 573268999 /nfs/dbraw/zinc/26/89/99/573268999.db2.gz IKEHOCILNBVIAI-CBAPKCEASA-N 0 0 185.223 0.912 10 0 ACAERN O=C1C[C@H](O)[C@H]2CCCCCN12 257986441 573269046 /nfs/dbraw/zinc/26/90/46/573269046.db2.gz KCUTZBFJBZBCAN-SFYZADRCSA-N 0 0 169.224 0.522 10 0 ACAERN Cn1ccnc1[C@H](NN)[C@@H]1CC1(C)C 236073914 573269047 /nfs/dbraw/zinc/26/90/47/573269047.db2.gz GKZKVGGLAVGRIH-JGVFFNPUSA-N 0 0 194.282 0.971 10 0 ACAERN CCC(=O)CN(CCO)C1CC1 50180569 573269105 /nfs/dbraw/zinc/26/91/05/573269105.db2.gz ZRMOCKAVTIJHFF-UHFFFAOYSA-N 0 0 171.240 0.422 10 0 ACAERN Nc1c(-c2ccncc2)cn[nH]c1=O 257985437 573269310 /nfs/dbraw/zinc/26/93/10/573269310.db2.gz PDPMAUJQJQFAJM-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN CC(C)[C@@H](CO)N1C(=O)CCCC1=O 86131087 573269325 /nfs/dbraw/zinc/26/93/25/573269325.db2.gz WWSFNKASQTZPPN-MRVPVSSYSA-N 0 0 199.250 0.542 10 0 ACAERN CCC(=O)CN(CC)CCOC 50179982 573269367 /nfs/dbraw/zinc/26/93/67/573269367.db2.gz CQUXFBUJDDXUOW-UHFFFAOYSA-N 0 0 173.256 0.934 10 0 ACAERN CCc1nc(C)[nH]c(=O)c1C(=O)OC 238329729 573269379 /nfs/dbraw/zinc/26/93/79/573269379.db2.gz DCCXNHAVYRSFSN-UHFFFAOYSA-N 0 0 196.206 0.427 10 0 ACAERN C[C@H]1COC[C@@H]1[N@H+](C)CC(=O)[O-] 687953728 573269414 /nfs/dbraw/zinc/26/94/14/573269414.db2.gz PTCXDMAPSLJJJL-BQBZGAKWSA-N 0 0 173.212 0.038 10 0 ACAERN C[C@H]([NH3+])C[C@@H]1C[C@@H]1C(=O)[O-] 257986578 573269417 /nfs/dbraw/zinc/26/94/17/573269417.db2.gz BJSWYRLRONZPPM-JKUQZMGJSA-N 0 0 143.186 0.444 10 0 ACAERN COCCNCC(=O)OC1CCC1 86157859 573269428 /nfs/dbraw/zinc/26/94/28/573269428.db2.gz NWPJOZPEFWSOAX-UHFFFAOYSA-N 0 0 187.239 0.318 10 0 ACAERN CC(C)C[C@@H](CO)CNN 257986566 573269449 /nfs/dbraw/zinc/26/94/49/573269449.db2.gz 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/nfs/dbraw/zinc/26/95/01/573269501.db2.gz GGOKLVMJLBYELL-YFKPBYRVSA-N 0 0 184.195 0.850 10 0 ACAERN C[C@H]([NH3+])C[C@@H]1C[C@H]1C(=O)[O-] 257986581 573269528 /nfs/dbraw/zinc/26/95/28/573269528.db2.gz BJSWYRLRONZPPM-KVQBGUIXSA-N 0 0 143.186 0.444 10 0 ACAERN O=C([O-])/C=C\[C@H]1CCCC[NH2+]1 258144624 573269548 /nfs/dbraw/zinc/26/95/48/573269548.db2.gz JYLWMDRSDXIQHW-IQXGSHKSSA-N 0 0 155.197 0.769 10 0 ACAERN Cn1cc([C@H](O)[C@@H](O)C(C)(C)C)cn1 236072230 573269549 /nfs/dbraw/zinc/26/95/49/573269549.db2.gz BWXHRCDRDBLYAF-DTWKUNHWSA-N 0 0 198.266 0.861 10 0 ACAERN CCO[C@@H]1C[C@@H]1[C@H](O)c1cn(C)nn1 689905849 573269625 /nfs/dbraw/zinc/26/96/25/573269625.db2.gz HSGBIFYJTMCSFT-ZQARSLAVSA-N 0 0 197.238 0.274 10 0 ACAERN COCC[C@H]1CCCO[C@@H]1O 238330169 573269629 /nfs/dbraw/zinc/26/96/29/573269629.db2.gz UCPXHCHSXLGEDU-SFYZADRCSA-N 0 0 160.213 0.768 10 0 ACAERN COC(=O)[C@@H](O)c1cn(C(C)C)nn1 308532164 573269684 /nfs/dbraw/zinc/26/96/84/573269684.db2.gz LELWXXVEYBAAHA-ZETCQYMHSA-N 0 0 199.210 0.065 10 0 ACAERN CNc1cc(NC)nc(CO)n1 238329593 573269697 /nfs/dbraw/zinc/26/96/97/573269697.db2.gz WLBJJQOKYIPREE-UHFFFAOYSA-N 0 0 168.200 0.052 10 0 ACAERN CC1=N[C@@H]2C[C@H](O)CC[C@H]2O1 257986205 573269726 /nfs/dbraw/zinc/26/97/26/573269726.db2.gz NVXDRLHKIJDSMP-BWZBUEFSSA-N 0 0 155.197 0.717 10 0 ACAERN COCCCc1ncc(CCO)o1 258274942 573269789 /nfs/dbraw/zinc/26/97/89/573269789.db2.gz YAVJOPIGVIYABP-UHFFFAOYSA-N 0 0 185.223 0.788 10 0 ACAERN CN1c2nccnc2C=C[C@@H]1N 238330064 573269818 /nfs/dbraw/zinc/26/98/18/573269818.db2.gz CWNYMWRGWNKEHA-SSDOTTSWSA-N 0 0 162.196 0.224 10 0 ACAERN C[C@](C[NH3+])(C(=O)[O-])C(F)(F)F 258615653 573270123 /nfs/dbraw/zinc/27/01/23/573270123.db2.gz WEAHNCDEILSRCQ-BYPYZUCNSA-N 0 0 171.118 0.598 10 0 ACAERN Cn1cc([C@H](O)C(C)(C)O)cn1 236072020 573269888 /nfs/dbraw/zinc/26/98/88/573269888.db2.gz PIOSGBSRHMYMQH-ZETCQYMHSA-N 0 0 170.212 0.224 10 0 ACAERN C[C@]1(N2CC(=O)CC2=O)CCCOC1 235750734 573269901 /nfs/dbraw/zinc/26/99/01/573269901.db2.gz 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/nfs/dbraw/zinc/27/00/01/573270001.db2.gz QVNGYANXUPSBSK-GSVOUGTGSA-N 0 0 128.093 0.972 10 0 ACAERN Cc1cnsc1[C@H]1NCCNC1=O 82910563 573270025 /nfs/dbraw/zinc/27/00/25/573270025.db2.gz QQGAFURSRATGPR-ZCFIWIBFSA-N 0 0 197.263 0.212 10 0 ACAERN [NH3+]C[C@]1(F)CC[C@H](C(=O)[O-])C1 258617308 573270032 /nfs/dbraw/zinc/27/00/32/573270032.db2.gz WJYKYHGCJYGWDL-FSPLSTOPSA-N 0 0 161.176 0.538 10 0 ACAERN Nc1cc(F)c2c(c1)NC(=O)C2 257985006 573270045 /nfs/dbraw/zinc/27/00/45/573270045.db2.gz KCBHYJQCAMMEKA-UHFFFAOYSA-N 0 0 166.155 0.903 10 0 ACAERN C[C@@H]([NH3+])c1cnc(CCO)o1 258274966 573270057 /nfs/dbraw/zinc/27/00/57/573270057.db2.gz YBFQCPGDGMMTQI-RXMQYKEDSA-N 0 0 156.185 0.229 10 0 ACAERN CNc1cc(OC)cnc1C(=O)OC 238330138 573270102 /nfs/dbraw/zinc/27/01/02/573270102.db2.gz VSLSRMPRXRURQC-UHFFFAOYSA-N 0 0 196.206 0.919 10 0 ACAERN CC(C)[C@@H](CO)Nc1nncs1 86126462 573270504 /nfs/dbraw/zinc/27/05/04/573270504.db2.gz SXGNGKUNCUWTRI-ZCFIWIBFSA-N 0 0 187.268 0.967 10 0 ACAERN O=C1CN(CC(F)(F)F)C(=O)N1 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/nfs/dbraw/zinc/27/53/67/573275367.db2.gz PAILWBRQUCYIRQ-WPRPVWTQSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1cnc([C@@H](NN)c2ccco2)c1 236097409 573275111 /nfs/dbraw/zinc/27/51/11/573275111.db2.gz WKRVMAZZRXRVNI-SECBINFHSA-N 0 0 192.222 0.566 10 0 ACAERN COC(C)(C)[C@]1(O)CCC1=O 238330985 573275116 /nfs/dbraw/zinc/27/51/16/573275116.db2.gz KIZUNRRMTUHAQW-QMMMGPOBSA-N 0 0 158.197 0.505 10 0 ACAERN CC(C)c1cc([C@@H](C)O)on1 642815070 573275124 /nfs/dbraw/zinc/27/51/24/573275124.db2.gz ZCISQTHQSKPURP-ZCFIWIBFSA-N 0 0 155.197 0.925 10 0 ACAERN COC(=O)[C@@H]1[C@@H](O)C12CCCC2 259605668 573278872 /nfs/dbraw/zinc/27/88/72/573278872.db2.gz MLGWEIRXRVWMFB-NKWVEPMBSA-N 0 0 170.208 0.711 10 0 ACAERN Cc1noc2c1CC[NH2+][C@H]2CC(=O)[O-] 74242613 573275404 /nfs/dbraw/zinc/27/54/04/573275404.db2.gz XYAOMWNLPXCNGP-ZETCQYMHSA-N 0 0 196.206 0.645 10 0 ACAERN CN(C(N)=O)c1ccc(CNO)cc1 257986998 573274975 /nfs/dbraw/zinc/27/49/75/573274975.db2.gz FFEUHNQVLLCNCS-UHFFFAOYSA-N 0 0 195.222 0.680 10 0 ACAERN O=C([O-])c1nc(C2CC[NH2+]CC2)no1 74240545 573274985 /nfs/dbraw/zinc/27/49/85/573274985.db2.gz LEDZKSZNVHHOTK-UHFFFAOYSA-N 0 0 197.194 0.235 10 0 ACAERN CN(C)Cc1ccc(C=O)[nH]1 238331211 573274997 /nfs/dbraw/zinc/27/49/97/573274997.db2.gz JJCMIZCGHSYLIK-UHFFFAOYSA-N 0 0 152.197 0.889 10 0 ACAERN C[C@@H]1N[C@H](c2ccsc2)CNC1=O 74241505 573275411 /nfs/dbraw/zinc/27/54/11/573275411.db2.gz OQLAQZFPYIGNLC-XPUUQOCRSA-N 0 0 196.275 0.897 10 0 ACAERN C[NH2+][C@H](CNc1ccc(C)o1)C(=O)[O-] 259063679 573275053 /nfs/dbraw/zinc/27/50/53/573275053.db2.gz LBNSDJJYRGDINY-SSDOTTSWSA-N 0 0 198.222 0.673 10 0 ACAERN Cc1ccnc2c1NC(=O)CN2C 86160585 573279070 /nfs/dbraw/zinc/27/90/70/573279070.db2.gz KMDJOSLGQIKPNM-UHFFFAOYSA-N 0 0 177.207 0.778 10 0 ACAERN Cc1nc2c(o1)[C@@H](CC(=O)[O-])[NH2+]CC2 74242612 573275062 /nfs/dbraw/zinc/27/50/62/573275062.db2.gz NPCZRXQUJPMQGV-SSDOTTSWSA-N 0 0 196.206 0.645 10 0 ACAERN CC[C@@]1(O)CCN(C(=O)N(C)C)C1 306596397 573275076 /nfs/dbraw/zinc/27/50/76/573275076.db2.gz VFVLXTSOPIMNLI-SECBINFHSA-N 0 0 186.255 0.515 10 0 ACAERN Cn1ccnc1[C@H](O)[C@@H](O)C1CC1 236076431 573275083 /nfs/dbraw/zinc/27/50/83/573275083.db2.gz DWLLEPZKVRHXMO-JGVFFNPUSA-N 0 0 182.223 0.224 10 0 ACAERN CN[C@H]1CCCCN1NC 238330809 573275088 /nfs/dbraw/zinc/27/50/88/573275088.db2.gz ZIMLEMSTXMGSEG-SSDOTTSWSA-N 0 0 143.234 0.152 10 0 ACAERN O=Cc1c(Cl)nc(=O)n2c1NCC2 105684933 573275136 /nfs/dbraw/zinc/27/51/36/573275136.db2.gz HNQCGSSIGRKSJG-UHFFFAOYSA-N 0 0 199.597 0.135 10 0 ACAERN COC(C)(CCCO)OC 238331430 573275148 /nfs/dbraw/zinc/27/51/48/573275148.db2.gz HLSHRWPNRRAMMV-UHFFFAOYSA-N 0 0 148.202 0.768 10 0 ACAERN CCOCCN(C)C(=O)[C@H](O)CC 393579586 573275190 /nfs/dbraw/zinc/27/51/90/573275190.db2.gz CKLQZTMGNVPHID-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN Cc1onc(CN2CC[C@@H](O)C2)c1C 74241803 573275201 /nfs/dbraw/zinc/27/52/01/573275201.db2.gz ABOBRIWSEGKATG-SECBINFHSA-N 0 0 196.250 0.858 10 0 ACAERN Cn1ccnc1[C@H](O)[C@H](O)C(C)(C)C 236076586 573275420 /nfs/dbraw/zinc/27/54/20/573275420.db2.gz FHLURTUBXWFRNY-SFYZADRCSA-N 0 0 198.266 0.861 10 0 ACAERN C[NH2+][C@@H](CNc1ccc(C)o1)C(=O)[O-] 259063683 573275233 /nfs/dbraw/zinc/27/52/33/573275233.db2.gz LBNSDJJYRGDINY-ZETCQYMHSA-N 0 0 198.222 0.673 10 0 ACAERN Cc1nnc([C@@H]2CC(=O)CCN2)s1 74239540 573275296 /nfs/dbraw/zinc/27/52/96/573275296.db2.gz AAHFWXBGKQNOPZ-ZETCQYMHSA-N 0 0 197.263 0.840 10 0 ACAERN Cc1nn(C)c2c1NC(=O)CCN2C 86160429 573275314 /nfs/dbraw/zinc/27/53/14/573275314.db2.gz QQPKYBFOYBJBRD-UHFFFAOYSA-N 0 0 194.238 0.507 10 0 ACAERN C[C@H]1N[C@H](c2ccsn2)CNC1=O 74239567 573275324 /nfs/dbraw/zinc/27/53/24/573275324.db2.gz MWEKMGVTZQYTFK-VDTYLAMSSA-N 0 0 197.263 0.292 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2ncsn2)N1 74239592 573275332 /nfs/dbraw/zinc/27/53/32/573275332.db2.gz PJFZFGAXSJNHML-FSPLSTOPSA-N 0 0 197.263 0.920 10 0 ACAERN Cn1cnc([C@H](NN)C(C)(C)C)c1 236097485 573275343 /nfs/dbraw/zinc/27/53/43/573275343.db2.gz NGONXBAZNKXRNY-QMMMGPOBSA-N 0 0 182.271 0.971 10 0 ACAERN Cn1cc(C[C@H](N)C(F)F)cn1 236076132 573275520 /nfs/dbraw/zinc/27/55/20/573275520.db2.gz ZORNAIGLZSKHMV-LURJTMIESA-N 0 0 175.182 0.555 10 0 ACAERN Cn1c(Cl)cnc1CON 236080202 573275531 /nfs/dbraw/zinc/27/55/31/573275531.db2.gz MQMBKWKWWPHUPC-UHFFFAOYSA-N 0 0 161.592 0.464 10 0 ACAERN C[C@@H]1N[C@H](c2nccs2)CNC1=O 74239577 573275543 /nfs/dbraw/zinc/27/55/43/573275543.db2.gz RIOHDRMKFZSMIL-WDSKDSINSA-N 0 0 197.263 0.292 10 0 ACAERN C[C@@H]1N[C@@H](c2nccs2)CNC1=O 74239574 573275548 /nfs/dbraw/zinc/27/55/48/573275548.db2.gz RIOHDRMKFZSMIL-NTSWFWBYSA-N 0 0 197.263 0.292 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2ccno2)CC[NH2+]1 74242527 573275591 /nfs/dbraw/zinc/27/55/91/573275591.db2.gz QIDIQRNQNKTPDV-RQJHMYQMSA-N 0 0 196.206 0.595 10 0 ACAERN Cn1nnc(CNC2(C)CCC2)n1 236095000 573279348 /nfs/dbraw/zinc/27/93/48/573279348.db2.gz OTTKKMKPMDOKPG-UHFFFAOYSA-N 0 0 181.243 0.242 10 0 ACAERN COC(=O)[C@H]1CC[C@]12CCNC2=O 238330554 573275621 /nfs/dbraw/zinc/27/56/21/573275621.db2.gz SJRUVONIIUOGID-MUWHJKNJSA-N 0 0 183.207 0.076 10 0 ACAERN Cc1nnc(-c2ccc[nH]2)c(N)n1 259401277 573275733 /nfs/dbraw/zinc/27/57/33/573275733.db2.gz YRJUTHVJIBTGII-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cn1ccnc1[C@H](O)CC1OCCO1 236076101 573275637 /nfs/dbraw/zinc/27/56/37/573275637.db2.gz WZALNAQZDKYQAM-SSDOTTSWSA-N 0 0 198.222 0.217 10 0 ACAERN CCC(=O)C1CCS(=O)(=O)CC1 86161724 573275638 /nfs/dbraw/zinc/27/56/38/573275638.db2.gz HBPUXCYUUXXONK-UHFFFAOYSA-N 0 0 190.264 0.790 10 0 ACAERN CCn1nc(C)c2nc(N)n(C)c21 86161234 573275645 /nfs/dbraw/zinc/27/56/45/573275645.db2.gz BSMACLADPPGCBD-UHFFFAOYSA-N 0 0 179.227 0.680 10 0 ACAERN Cn1nnc(CN[C@H]2CC2(C)C)n1 236099540 573275651 /nfs/dbraw/zinc/27/56/51/573275651.db2.gz NLHSVLXSMMPCDD-LURJTMIESA-N 0 0 181.243 0.098 10 0 ACAERN CC(C)(ON)[C@H]1CCCS1(=O)=O 259400156 573275654 /nfs/dbraw/zinc/27/56/54/573275654.db2.gz IGLSQDASSFOVEZ-ZCFIWIBFSA-N 0 0 193.268 0.233 10 0 ACAERN COC(=O)CN(C)Cc1[nH]cnc1C 259605596 573275671 /nfs/dbraw/zinc/27/56/71/573275671.db2.gz GTGIUINNQQNQGB-UHFFFAOYSA-N 0 0 197.238 0.323 10 0 ACAERN CCN1C(=O)N[C@H]2CCC[C@H]2C1=O 82919096 573275736 /nfs/dbraw/zinc/27/57/36/573275736.db2.gz VAXLAZQNYGGXLS-RQJHMYQMSA-N 0 0 182.223 0.727 10 0 ACAERN Cn1ccc(CNC(=O)C(F)F)n1 236076722 573275715 /nfs/dbraw/zinc/27/57/15/573275715.db2.gz UIUFMHOVGAFTEL-UHFFFAOYSA-N 0 0 189.165 0.301 10 0 ACAERN Nc1nc([C@H]2CC(=O)CCN2)cs1 74239551 573277147 /nfs/dbraw/zinc/27/71/47/573277147.db2.gz SPZDOCQRMGGOOT-ZCFIWIBFSA-N 0 0 197.263 0.719 10 0 ACAERN O[C@H]1COC[C@H]1Cc1cncs1 687969383 573277153 /nfs/dbraw/zinc/27/71/53/573277153.db2.gz HPZZXIRGQRPXAO-SVRRBLITSA-N 0 0 185.248 0.693 10 0 ACAERN Cc1[nH]n(C)c2nc(N)nc1-2 86160332 573277165 /nfs/dbraw/zinc/27/71/65/573277165.db2.gz YFUYLOIJRHPMRL-UHFFFAOYSA-N 0 0 151.173 0.187 10 0 ACAERN COC(=O)C[C@@H](C)N(C)C=O 259605591 573277207 /nfs/dbraw/zinc/27/72/07/573277207.db2.gz IDPQNMYYPQDJCS-ZCFIWIBFSA-N 0 0 159.185 0.026 10 0 ACAERN COC(=O)C[C@H](C)N(C)C=O 259605589 573277185 /nfs/dbraw/zinc/27/71/85/573277185.db2.gz IDPQNMYYPQDJCS-LURJTMIESA-N 0 0 159.185 0.026 10 0 ACAERN CC1=CC[N@@H+](C)C[C@@H]1C(=O)[O-] 238330697 573279863 /nfs/dbraw/zinc/27/98/63/573279863.db2.gz ORYHMPIVSUDWGO-ZETCQYMHSA-N 0 0 155.197 0.579 10 0 ACAERN C[C@@H](O)Cc1ccc([C@@H](O)CO)cc1 257991391 573276995 /nfs/dbraw/zinc/27/69/95/573276995.db2.gz FPPNVWDOPLURMD-KCJUWKMLSA-N 0 0 196.246 0.636 10 0 ACAERN COC(=O)[C@@H]1[C@H](O)C12CCCC2 259605662 573277015 /nfs/dbraw/zinc/27/70/15/573277015.db2.gz MLGWEIRXRVWMFB-BQBZGAKWSA-N 0 0 170.208 0.711 10 0 ACAERN Cn1cnc([C@@H](NN)c2ccoc2)c1 236097480 573277131 /nfs/dbraw/zinc/27/71/31/573277131.db2.gz XAFINVUSZORUDQ-VIFPVBQESA-N 0 0 192.222 0.566 10 0 ACAERN C[NH+](C)CCn1[n-]c2c(c1=O)CCC2 116397300 573277035 /nfs/dbraw/zinc/27/70/35/573277035.db2.gz KDPBVWSOXLIFEQ-UHFFFAOYSA-N 0 0 195.266 0.639 10 0 ACAERN Cc1ccc2nc(CCCO)nn2c1 257990646 573277041 /nfs/dbraw/zinc/27/70/41/573277041.db2.gz PNQYSQTXIYLJJH-UHFFFAOYSA-N 0 0 191.234 0.963 10 0 ACAERN COCCC1(C)C(=O)CCC1=O 238330523 573277053 /nfs/dbraw/zinc/27/70/53/573277053.db2.gz NEWABRMOPGIRLT-UHFFFAOYSA-N 0 0 170.208 0.961 10 0 ACAERN CSC[C@H](C(=O)[O-])[C@@H]1CC[NH2+]C1 257991634 573277075 /nfs/dbraw/zinc/27/70/75/573277075.db2.gz DHUFWBUSKXBQHT-RQJHMYQMSA-N 0 0 189.280 0.660 10 0 ACAERN Cn1cnc([C@@H](O)C2=CCCO2)c1 236097790 573277082 /nfs/dbraw/zinc/27/70/82/573277082.db2.gz CTHITKAPJULZHE-SECBINFHSA-N 0 0 180.207 0.758 10 0 ACAERN CN1C(=S)SCC[C@@H]1O 238330817 573277092 /nfs/dbraw/zinc/27/70/92/573277092.db2.gz WANWDWPPAVYLCY-BYPYZUCNSA-N 0 0 163.267 0.658 10 0 ACAERN Cn1cnc([C@@H](O)C2CCOCC2)c1 236097904 573277100 /nfs/dbraw/zinc/27/71/00/573277100.db2.gz ILVMTFGDKNCVED-JTQLQIEISA-N 0 0 196.250 0.880 10 0 ACAERN COC(=O)c1cc(CO)c(O)cc1O 257991356 573277115 /nfs/dbraw/zinc/27/71/15/573277115.db2.gz FPCQGIYXMSNSLV-UHFFFAOYSA-N 0 0 198.174 0.377 10 0 ACAERN Cn1nccc1C(=O)[C@@H](O)C1CC1 236075817 573277122 /nfs/dbraw/zinc/27/71/22/573277122.db2.gz UTQZUNRFZRQBTH-QMMMGPOBSA-N 0 0 180.207 0.374 10 0 ACAERN Cc1nn(C)c2c1NC(=O)[C@@H](C)N2C 86160397 573278894 /nfs/dbraw/zinc/27/88/94/573278894.db2.gz RXIQJJJBFHWUGQ-ZCFIWIBFSA-N 0 0 194.238 0.505 10 0 ACAERN Cn1cnc([C@@H](N)c2nccn2C)c1 236095550 573278901 /nfs/dbraw/zinc/27/89/01/573278901.db2.gz HKFCMZNFQSJNRD-MRVPVSSYSA-N 0 0 191.238 0.202 10 0 ACAERN Cc1[n-]n(CC[NH+](C)C)c(=O)c1C 116397311 573278092 /nfs/dbraw/zinc/27/80/92/573278092.db2.gz AEYWFPMNTGVFSB-UHFFFAOYSA-N 0 0 183.255 0.767 10 0 ACAERN Cn1cnc([C@@H](O)c2ccnn2C)c1 236100097 573278093 /nfs/dbraw/zinc/27/80/93/573278093.db2.gz WUZPOVDXFXJZSV-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1cc([C@H](O)CC2OCCO2)cn1 236095344 573278102 /nfs/dbraw/zinc/27/81/02/573278102.db2.gz YOCGFGOFJSIXKW-MRVPVSSYSA-N 0 0 198.222 0.217 10 0 ACAERN C[C@@H]1CC(=O)C[C@H](c2ncns2)N1 74239581 573278126 /nfs/dbraw/zinc/27/81/26/573278126.db2.gz CZEGTKKJGZDTHN-IYSWYEEDSA-N 0 0 197.263 0.920 10 0 ACAERN CC[C@]1(O)CCN(C(=O)N(C)C)C1 306596398 573278157 /nfs/dbraw/zinc/27/81/57/573278157.db2.gz VFVLXTSOPIMNLI-VIFPVBQESA-N 0 0 186.255 0.515 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2ccno2)CC[NH2+]1 74242529 573278226 /nfs/dbraw/zinc/27/82/26/573278226.db2.gz QIDIQRNQNKTPDV-BQBZGAKWSA-N 0 0 196.206 0.595 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2ccno2)CC[NH2+]1 74242532 573278234 /nfs/dbraw/zinc/27/82/34/573278234.db2.gz QIDIQRNQNKTPDV-NKWVEPMBSA-N 0 0 196.206 0.595 10 0 ACAERN Nc1csc([C@H]2CC(=O)CCN2)n1 74239547 573278244 /nfs/dbraw/zinc/27/82/44/573278244.db2.gz YVTUBDITBTXHQV-ZCFIWIBFSA-N 0 0 197.263 0.719 10 0 ACAERN Cc1nn(C)cc1[C@@H](C(=O)[O-])[NH+](C)C 74239970 573278276 /nfs/dbraw/zinc/27/82/76/573278276.db2.gz OEBDSUPTLLSWLH-QMMMGPOBSA-N 0 0 197.238 0.416 10 0 ACAERN COC(=O)[C@@H]1CC=C[C@H]2OC(=O)N[C@@H]21 238330906 573278309 /nfs/dbraw/zinc/27/83/09/573278309.db2.gz QTKISDJTWWRKGP-FSDSQADBSA-N 0 0 197.190 0.213 10 0 ACAERN Cc1nnc(CNCC(F)F)n1C 147584221 573278315 /nfs/dbraw/zinc/27/83/15/573278315.db2.gz PGGIARAQHPNAQK-UHFFFAOYSA-N 0 0 190.197 0.478 10 0 ACAERN CCN1CC(=O)Nc2c(C)nn(C)c21 86160425 573278756 /nfs/dbraw/zinc/27/87/56/573278756.db2.gz GFNFPFMWKXIRKO-UHFFFAOYSA-N 0 0 194.238 0.507 10 0 ACAERN O=C([O-])c1nonc1C1CC[NH2+]CC1 74240567 573278396 /nfs/dbraw/zinc/27/83/96/573278396.db2.gz NCEGIQQYFAAHJZ-UHFFFAOYSA-N 0 0 197.194 0.235 10 0 ACAERN CCCC(=O)CN1C(=O)CCCC1=O 50184957 573278399 /nfs/dbraw/zinc/27/83/99/573278399.db2.gz YQTKOLOTTSFZOB-UHFFFAOYSA-N 0 0 197.234 0.895 10 0 ACAERN Cc1nn(C)c2c1NC(=O)[C@H](C)CN2 86160400 573278406 /nfs/dbraw/zinc/27/84/06/573278406.db2.gz RCGVCVRAJHKDHI-RXMQYKEDSA-N 0 0 194.238 0.729 10 0 ACAERN CCCC(=O)CN1C(=O)CN(C)C1=O 50184849 573278413 /nfs/dbraw/zinc/27/84/13/573278413.db2.gz HMUMEMIGVZMGPR-UHFFFAOYSA-N 0 0 198.222 0.250 10 0 ACAERN CCn1nc(C)c2c1N[C@H](C)C(=O)N2 86161268 573278418 /nfs/dbraw/zinc/27/84/18/573278418.db2.gz HUTKRZOUNUVAKD-ZCFIWIBFSA-N 0 0 194.238 0.964 10 0 ACAERN O=C([O-])[C@@]1(O)CC[N@@H+](C2CCCC2)C1 258202528 573278440 /nfs/dbraw/zinc/27/84/40/573278440.db2.gz WWUZTHORMBRUDK-SNVBAGLBSA-N 0 0 199.250 0.450 10 0 ACAERN C[C@@H](O)Cc1ccc([C@H](O)CO)cc1 257991396 573278762 /nfs/dbraw/zinc/27/87/62/573278762.db2.gz FPPNVWDOPLURMD-LDYMZIIASA-N 0 0 196.246 0.636 10 0 ACAERN CCn1nc(C)c2c1N(C)CC(=O)N2 86161265 573278441 /nfs/dbraw/zinc/27/84/41/573278441.db2.gz JDPCCCGPMWDHNC-UHFFFAOYSA-N 0 0 194.238 0.600 10 0 ACAERN CCn1nc(C(=O)SC)cc1N 257991967 573278450 /nfs/dbraw/zinc/27/84/50/573278450.db2.gz XZNNSVDIFXENIQ-UHFFFAOYSA-N 0 0 185.252 0.988 10 0 ACAERN CC(=O)CC[C@@H](O)[C@H](C)CO 238437263 573278462 /nfs/dbraw/zinc/27/84/62/573278462.db2.gz NFSTXMWLNWUJPK-HTRCEHHLSA-N 0 0 160.213 0.345 10 0 ACAERN Cc1nn(C)c2c1NC(=O)C[C@@H](C)N2 86160381 573278465 /nfs/dbraw/zinc/27/84/65/573278465.db2.gz DFOXANYFGCYGDS-RXMQYKEDSA-N 0 0 194.238 0.871 10 0 ACAERN CC1=NC(=O)N(C[C@@H]2CCCO2)C1N 74240178 573278470 /nfs/dbraw/zinc/27/84/70/573278470.db2.gz FBZGEYJIFZMKTG-ZETCQYMHSA-N 0 0 197.238 0.658 10 0 ACAERN Cn1cnc([C@@H](NN)C2=CCCO2)c1 236096489 573278472 /nfs/dbraw/zinc/27/84/72/573278472.db2.gz QYXCCETUDNDQHJ-SECBINFHSA-N 0 0 194.238 0.229 10 0 ACAERN CCN1C[C@@H](CO)COC1=O 259401464 573278485 /nfs/dbraw/zinc/27/84/85/573278485.db2.gz RMSWPRKBIZGVNE-LURJTMIESA-N 0 0 159.185 0.067 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2ncco2)CC[NH2+]1 74242630 573278496 /nfs/dbraw/zinc/27/84/96/573278496.db2.gz BXTBYJMMCMNALJ-BQBZGAKWSA-N 0 0 196.206 0.595 10 0 ACAERN COC(C)(C)CC(C)(CO)CO 393580625 573278768 /nfs/dbraw/zinc/27/87/68/573278768.db2.gz FAGVBYHBWKFHOZ-UHFFFAOYSA-N 0 0 176.256 0.792 10 0 ACAERN CCCc1[nH]n(C)c2nc(N)nc1-2 86161190 573278522 /nfs/dbraw/zinc/27/85/22/573278522.db2.gz XXTTVIMXWSOLMV-UHFFFAOYSA-N 0 0 179.227 0.831 10 0 ACAERN CCn1nc(C)c2c1NCCC(=O)N2 86161266 573278529 /nfs/dbraw/zinc/27/85/29/573278529.db2.gz ICYRPRMQIFYTBS-UHFFFAOYSA-N 0 0 194.238 0.966 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2cocn2)CC[NH2+]1 74242638 573278561 /nfs/dbraw/zinc/27/85/61/573278561.db2.gz 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/nfs/dbraw/zinc/27/86/36/573278636.db2.gz MGTIOKIUSZSOSZ-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@H]1N[C@H](c2nccs2)CNC1=O 74239576 573278639 /nfs/dbraw/zinc/27/86/39/573278639.db2.gz RIOHDRMKFZSMIL-RITPCOANSA-N 0 0 197.263 0.292 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2cnoc2)CC[NH2+]1 74242652 573278665 /nfs/dbraw/zinc/27/86/65/573278665.db2.gz QITARIGPXFOBEC-XPUUQOCRSA-N 0 0 196.206 0.595 10 0 ACAERN Cc1nn(C)cc1[C@H](C(=O)[O-])[NH+](C)C 74239972 573278739 /nfs/dbraw/zinc/27/87/39/573278739.db2.gz OEBDSUPTLLSWLH-MRVPVSSYSA-N 0 0 197.238 0.416 10 0 ACAERN Cn1cnnc1-c1ccn(C)c(=O)c1 236076990 573279085 /nfs/dbraw/zinc/27/90/85/573279085.db2.gz AVILVICOJNBCIE-UHFFFAOYSA-N 0 0 190.206 0.181 10 0 ACAERN Cn1cc([C@H](O)C2(O)CCCC2)cn1 236095140 573278828 /nfs/dbraw/zinc/27/88/28/573278828.db2.gz MHPFOUUQRYBPHP-VIFPVBQESA-N 0 0 196.250 0.759 10 0 ACAERN CC(C)(ON)[C@@H]1CCCS1(=O)=O 259400154 573278860 /nfs/dbraw/zinc/27/88/60/573278860.db2.gz IGLSQDASSFOVEZ-LURJTMIESA-N 0 0 193.268 0.233 10 0 ACAERN C[N@@H+]1CC[C@@H](C2(C(=O)[O-])COC2)C1 259065902 573278866 /nfs/dbraw/zinc/27/88/66/573278866.db2.gz BUFILXVGZWDRMA-SSDOTTSWSA-N 0 0 185.223 0.039 10 0 ACAERN O=C([O-])c1conc1C[C@H]1CC[NH2+]C1 74242602 573278914 /nfs/dbraw/zinc/27/89/14/573278914.db2.gz WEJUGZWAEKLGSW-ZCFIWIBFSA-N 0 0 196.206 0.525 10 0 ACAERN COC[C@@H]1CCNCC1(F)F 238331344 573278975 /nfs/dbraw/zinc/27/89/75/573278975.db2.gz OSNZPCJRCKTFEK-LURJTMIESA-N 0 0 165.183 0.878 10 0 ACAERN CCc1nn(C)c2c1NC(=O)[C@H](C)N2 86161148 573278980 /nfs/dbraw/zinc/27/89/80/573278980.db2.gz MRBYWSXBTVKWMZ-YFKPBYRVSA-N 0 0 194.238 0.735 10 0 ACAERN CCNc1cc(NC#N)ncn1 258616839 573278985 /nfs/dbraw/zinc/27/89/85/573278985.db2.gz IYHBRBGOJNSLGI-UHFFFAOYSA-N 0 0 163.184 0.801 10 0 ACAERN COC(=O)c1c(O)ccc(O)c1N 238330475 573279002 /nfs/dbraw/zinc/27/90/02/573279002.db2.gz GMDKUUAFLORMJM-UHFFFAOYSA-N 0 0 183.163 0.467 10 0 ACAERN CC=CC(=O)NC1=NO[C@@H](C)C1 388461007 573279017 /nfs/dbraw/zinc/27/90/17/573279017.db2.gz 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/nfs/dbraw/zinc/27/97/48/573279748.db2.gz PECFADZLJWZGRG-ZETCQYMHSA-N 0 0 166.180 0.229 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2cnco2)CC[NH2+]1 74242643 573279769 /nfs/dbraw/zinc/27/97/69/573279769.db2.gz ZOEVHYZMXFFKSD-RQJHMYQMSA-N 0 0 196.206 0.595 10 0 ACAERN O[C@H]1COC[C@@H]1c1ccncc1F 687969069 573279607 /nfs/dbraw/zinc/27/96/07/573279607.db2.gz GAMQJOJUZJJFEA-APPZFPTMSA-N 0 0 183.182 0.695 10 0 ACAERN CCc1nn(C)c2c1nc(N)n2C 86161114 573279621 /nfs/dbraw/zinc/27/96/21/573279621.db2.gz FBMOXJJCVZYVQJ-UHFFFAOYSA-N 0 0 179.227 0.451 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2ncns2)N1 74239584 573279629 /nfs/dbraw/zinc/27/96/29/573279629.db2.gz CZEGTKKJGZDTHN-VDTYLAMSSA-N 0 0 197.263 0.920 10 0 ACAERN O[C@@H]1COC[C@@H]1Cc1csnn1 687969293 573279633 /nfs/dbraw/zinc/27/96/33/573279633.db2.gz GKLOMDFJMADOMF-CAHLUQPWSA-N 0 0 186.236 0.088 10 0 ACAERN O=C1C2CCCCCC2=NN1CCO 116396528 573279645 /nfs/dbraw/zinc/27/96/45/573279645.db2.gz UZHNMSJJZIWZES-UHFFFAOYSA-N 0 0 196.250 0.850 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2ccon2)CC[NH2+]1 74242623 573279649 /nfs/dbraw/zinc/27/96/49/573279649.db2.gz IPADDBFZPKYKAL-SVRRBLITSA-N 0 0 196.206 0.595 10 0 ACAERN CC[C@@H]1Nc2c(c(C)nn2C)NC1=O 86160386 573279655 /nfs/dbraw/zinc/27/96/55/573279655.db2.gz OYHXDMMGEWHVKT-LURJTMIESA-N 0 0 194.238 0.871 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2ncco2)CC[NH2+]1 74242629 573279664 /nfs/dbraw/zinc/27/96/64/573279664.db2.gz BXTBYJMMCMNALJ-RQJHMYQMSA-N 0 0 196.206 0.595 10 0 ACAERN C[N@@H+]1CC=CC[C@H]1CO 238331025 573279677 /nfs/dbraw/zinc/27/96/77/573279677.db2.gz FTWYQZDCLJWHAR-ZETCQYMHSA-N 0 0 127.187 0.239 10 0 ACAERN Cn1cc(C[C@H](O)C(C)(C)O)cn1 236076364 573279694 /nfs/dbraw/zinc/27/96/94/573279694.db2.gz MUAJKHGUYJGYAM-QMMMGPOBSA-N 0 0 184.239 0.094 10 0 ACAERN C[C@@H]1N[C@@H](c2ccsc2)CNC1=O 74241503 573279713 /nfs/dbraw/zinc/27/97/13/573279713.db2.gz OQLAQZFPYIGNLC-POYBYMJQSA-N 0 0 196.275 0.897 10 0 ACAERN Cn1cnnc1-c1cncs1 236077047 573279728 /nfs/dbraw/zinc/27/97/28/573279728.db2.gz BUDMSRSRPSPAJY-UHFFFAOYSA-N 0 0 166.209 0.939 10 0 ACAERN O=C([O-])c1n[nH]cc1C[NH2+]C1CC1 257991773 573279730 /nfs/dbraw/zinc/27/97/30/573279730.db2.gz XXIOBKNAOWYXKA-UHFFFAOYSA-N 0 0 181.195 0.360 10 0 ACAERN C[C@H](N)c1nc([C@H]2CCCN2C)no1 257992524 573279760 /nfs/dbraw/zinc/27/97/60/573279760.db2.gz LPVOHSVBKHSPCJ-NKWVEPMBSA-N 0 0 196.254 0.856 10 0 ACAERN CCSCCC(=O)NC[C@@H](C)O 257990597 573279784 /nfs/dbraw/zinc/27/97/84/573279784.db2.gz PMUOLIFNHWSJAF-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CC[C@@H](N)c1nc([C@H]2CCOC2)no1 74240148 573279805 /nfs/dbraw/zinc/27/98/05/573279805.db2.gz BKQNSDYBBNORRU-NKWVEPMBSA-N 0 0 197.238 0.983 10 0 ACAERN CC(C)(CNCNN)c1ccccn1 259066306 573279817 /nfs/dbraw/zinc/27/98/17/573279817.db2.gz LJHZLDQIYKXZOQ-UHFFFAOYSA-N 0 0 194.282 0.370 10 0 ACAERN CC[C@@H](O)COC[C@@H]1CCCO1 50182167 573279826 /nfs/dbraw/zinc/27/98/26/573279826.db2.gz MGTIOKIUSZSOSZ-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN COC(=O)[C@@](C)(O)c1cnn(C)c1C 259605559 573279900 /nfs/dbraw/zinc/27/99/00/573279900.db2.gz GSRJKEILNLTMEF-VIFPVBQESA-N 0 0 198.222 0.109 10 0 ACAERN Cn1ccnc1N1CC[C@](C)(O)C1 236078399 573279913 /nfs/dbraw/zinc/27/99/13/573279913.db2.gz XLGMYSSCFSXMPB-VIFPVBQESA-N 0 0 181.239 0.381 10 0 ACAERN CCC1C(=O)N(CCO)N=C1C 116396522 573279919 /nfs/dbraw/zinc/27/99/19/573279919.db2.gz WHBSMMLZTHIOJY-UHFFFAOYSA-N 0 0 170.212 0.452 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2ncns2)N1 74239586 573279947 /nfs/dbraw/zinc/27/99/47/573279947.db2.gz CZEGTKKJGZDTHN-FSPLSTOPSA-N 0 0 197.263 0.920 10 0 ACAERN O[C@@H]1COC[C@H]1Cc1csnn1 687969298 573279951 /nfs/dbraw/zinc/27/99/51/573279951.db2.gz GKLOMDFJMADOMF-IYSWYEEDSA-N 0 0 186.236 0.088 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2ncsn2)N1 74239589 573279953 /nfs/dbraw/zinc/27/99/53/573279953.db2.gz PJFZFGAXSJNHML-CAHLUQPWSA-N 0 0 197.263 0.920 10 0 ACAERN Nc1ccnc(N2CCSCC2)n1 74241398 573279966 /nfs/dbraw/zinc/27/99/66/573279966.db2.gz FBCVQXODTSWASN-UHFFFAOYSA-N 0 0 196.279 0.612 10 0 ACAERN C[C@@H](N)c1nc([C@H]2CCCN2C)no1 257992526 573279975 /nfs/dbraw/zinc/27/99/75/573279975.db2.gz LPVOHSVBKHSPCJ-RNFRBKRXSA-N 0 0 196.254 0.856 10 0 ACAERN Nc1cc(C[C@H]2CCCO2)n[nH]c1=O 257990414 573280007 /nfs/dbraw/zinc/28/00/07/573280007.db2.gz PJNJQACTXLLTDX-SSDOTTSWSA-N 0 0 195.222 0.486 10 0 ACAERN CCCN(CCn1ccc(N)n1)OC 308536577 573280010 /nfs/dbraw/zinc/28/00/10/573280010.db2.gz LMZCLLYLWVICGI-UHFFFAOYSA-N 0 0 198.270 0.739 10 0 ACAERN CCn1nc(C)c(CCO)c1OC 257990523 573280034 /nfs/dbraw/zinc/28/00/34/573280034.db2.gz PLRUKDKXKOPFPZ-UHFFFAOYSA-N 0 0 184.239 0.755 10 0 ACAERN Cc1ccc([C@@H]2COC[C@H]2O)cn1 687969373 573280058 /nfs/dbraw/zinc/28/00/58/573280058.db2.gz HKVBHKACEFDVNS-VHSXEESVSA-N 0 0 179.219 0.865 10 0 ACAERN CC(C)(O)CNc1ccn(CCO)n1 308536610 573280068 /nfs/dbraw/zinc/28/00/68/573280068.db2.gz SPYOPDKEMMAIPY-UHFFFAOYSA-N 0 0 199.254 0.058 10 0 ACAERN CCC(=O)CSc1nccc(=O)[nH]1 50181979 573280086 /nfs/dbraw/zinc/28/00/86/573280086.db2.gz XYXPQBRZKGEXIO-UHFFFAOYSA-N 0 0 198.247 0.841 10 0 ACAERN CN(C)c1nccc(-n2cccn2)n1 82924653 573280119 /nfs/dbraw/zinc/28/01/19/573280119.db2.gz DCNAZSAKAAOVMG-UHFFFAOYSA-N 0 0 189.222 0.728 10 0 ACAERN CC1=Cn2ncnc2C(=O)C1 105726061 573280124 /nfs/dbraw/zinc/28/01/24/573280124.db2.gz UZHYGAQCMZHPDL-UHFFFAOYSA-N 0 0 149.153 0.725 10 0 ACAERN C[C@H](N)c1nc([C@@H]2CCCN2C)no1 257992523 573280145 /nfs/dbraw/zinc/28/01/45/573280145.db2.gz LPVOHSVBKHSPCJ-BQBZGAKWSA-N 0 0 196.254 0.856 10 0 ACAERN C[C@H]([NH3+])C1N=CC([O-])=N1 105864505 573280156 /nfs/dbraw/zinc/28/01/56/573280156.db2.gz KAFNYFMDZVWNDS-VKHMYHEASA-N 0 0 127.147 0.135 10 0 ACAERN Cn1cc(C[C@H]2COCC[C@H]2O)cn1 236086281 573280192 /nfs/dbraw/zinc/28/01/92/573280192.db2.gz LRBTWCFGQDSDLY-VHSXEESVSA-N 0 0 196.250 0.360 10 0 ACAERN COC[C@@H]1C[C@](Cl)(CO)OC1=O 238333018 573280208 /nfs/dbraw/zinc/28/02/08/573280208.db2.gz RNMKQMWLSBMAGA-CAHLUQPWSA-N 0 0 194.614 0.123 10 0 ACAERN CCC[C@@H]1CONC(=O)O1 258620249 573280209 /nfs/dbraw/zinc/28/02/09/573280209.db2.gz WRGCPWBXLKICLI-RXMQYKEDSA-N 0 0 145.158 0.827 10 0 ACAERN CNC(=O)C[C@@H]1CC=C[C@@H]1O 238333121 573280222 /nfs/dbraw/zinc/28/02/22/573280222.db2.gz KILVPSDXEATVNG-BQBZGAKWSA-N 0 0 155.197 0.060 10 0 ACAERN Cn1cc(C[C@]2(O)CCSC2)nn1 236090231 573280251 /nfs/dbraw/zinc/28/02/51/573280251.db2.gz BPXOIVQUABWQKF-MRVPVSSYSA-N 0 0 199.279 0.226 10 0 ACAERN Cn1cncc1Cn1cnc(C=O)c1 236090254 573280262 /nfs/dbraw/zinc/28/02/62/573280262.db2.gz QHBPBMKLQVOXIW-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN C[N@@H+]1CCc2c(CC(=O)[O-])n[nH]c2C1 74244702 573280265 /nfs/dbraw/zinc/28/02/65/573280265.db2.gz IDSHRLKNQUFVIB-UHFFFAOYSA-N 0 0 195.222 0.025 10 0 ACAERN CC[C@H](O)[C@@H]1CCCS(=O)(=O)C1 86166639 573280271 /nfs/dbraw/zinc/28/02/71/573280271.db2.gz HTUVDASAQNOKCC-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN O[C@H]1COC[C@@H]1Cc1csnn1 687969297 573280278 /nfs/dbraw/zinc/28/02/78/573280278.db2.gz GKLOMDFJMADOMF-FSPLSTOPSA-N 0 0 186.236 0.088 10 0 ACAERN CC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)C2(C)C 82924007 573280306 /nfs/dbraw/zinc/28/03/06/573280306.db2.gz VHNVPCRISYBSMM-KNVOCYPGSA-N 0 0 195.218 0.216 10 0 ACAERN Nc1ccc2c(c1)S(=O)(=O)NCC2 257990662 573280328 /nfs/dbraw/zinc/28/03/28/573280328.db2.gz KOGOPIJZBXNKEG-UHFFFAOYSA-N 0 0 198.247 0.103 10 0 ACAERN CC[C@@H]([NH2+]C1(CO)CCC1)C(=O)[O-] 129416387 573280338 /nfs/dbraw/zinc/28/03/38/573280338.db2.gz VZYQRBGKOIBMCK-SSDOTTSWSA-N 0 0 187.239 0.354 10 0 ACAERN Cn1cncc1-c1ncn(C)c1N 116409370 573280343 /nfs/dbraw/zinc/28/03/43/573280343.db2.gz KPDPOMLQACKUCN-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN CC[C@H]1N[C@H](c2ncco2)CNC1=O 74244926 573280391 /nfs/dbraw/zinc/28/03/91/573280391.db2.gz HPGNBXCBRDAWKL-RQJHMYQMSA-N 0 0 195.222 0.214 10 0 ACAERN COC(=O)c1c(O)cc(N)cc1O 238332726 573280562 /nfs/dbraw/zinc/28/05/62/573280562.db2.gz IVUWASIOZMYMOO-UHFFFAOYSA-N 0 0 183.163 0.467 10 0 ACAERN C[C@H](O)Cc1ccc([C@H](O)CO)cc1 257991389 573280407 /nfs/dbraw/zinc/28/04/07/573280407.db2.gz FPPNVWDOPLURMD-GZMMTYOYSA-N 0 0 196.246 0.636 10 0 ACAERN Cn1cc(C[C@](C)(O)C2CC2)nn1 236086881 573280409 /nfs/dbraw/zinc/28/04/09/573280409.db2.gz NELTZVLXOCHHCG-VIFPVBQESA-N 0 0 181.239 0.519 10 0 ACAERN COc1cc(C(=O)NCO)ccc1O 238332562 573280420 /nfs/dbraw/zinc/28/04/20/573280420.db2.gz UQJJDPQEBVEFKL-UHFFFAOYSA-N 0 0 197.190 0.080 10 0 ACAERN Cc1cc([C@H]2COC[C@H]2O)sn1 687969339 573280429 /nfs/dbraw/zinc/28/04/29/573280429.db2.gz HDYOECPRBWVCNC-NKWVEPMBSA-N 0 0 185.248 0.926 10 0 ACAERN Cn1cc(C[C@H]2CSC[C@@H]2O)nn1 236086325 573280434 /nfs/dbraw/zinc/28/04/34/573280434.db2.gz VMSNOUJISKVOEI-XPUUQOCRSA-N 0 0 199.279 0.082 10 0 ACAERN CCc1nnn(C2CC2)c1C=O 258620237 573280445 /nfs/dbraw/zinc/28/04/45/573280445.db2.gz WRFWKWGOPKOJNI-UHFFFAOYSA-N 0 0 165.196 0.988 10 0 ACAERN Cn1cc(C(=O)C2(O)CCCC2)cn1 236093884 573280472 /nfs/dbraw/zinc/28/04/72/573280472.db2.gz NETWNGXIRGTFAV-UHFFFAOYSA-N 0 0 194.234 0.908 10 0 ACAERN CCSCCC(=O)NC[C@H](C)O 257990600 573280494 /nfs/dbraw/zinc/28/04/94/573280494.db2.gz PMUOLIFNHWSJAF-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN Cc1ncoc1[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1 74242759 573280504 /nfs/dbraw/zinc/28/05/04/573280504.db2.gz MBWAGQJECZVBPG-BQBZGAKWSA-N 0 0 196.206 0.861 10 0 ACAERN Cn1ncnc1C[C@H](O)[C@H]1CC1(C)C 236087381 573280516 /nfs/dbraw/zinc/28/05/16/573280516.db2.gz YTCUKSWITWALLM-SFYZADRCSA-N 0 0 195.266 0.765 10 0 ACAERN C[C@@H](O)Cc1cccc(C(=O)CN)c1 259604733 573280536 /nfs/dbraw/zinc/28/05/36/573280536.db2.gz ZYISPBPVWXIZTO-MRVPVSSYSA-N 0 0 193.246 0.751 10 0 ACAERN CN1CCC(=O)[C@H](CCCO)C1 238332127 573280585 /nfs/dbraw/zinc/28/05/85/573280585.db2.gz PEBBLQXQKZLVKA-MRVPVSSYSA-N 0 0 171.240 0.280 10 0 ACAERN Cc1ncoc1[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 74242757 573280612 /nfs/dbraw/zinc/28/06/12/573280612.db2.gz MBWAGQJECZVBPG-RNFRBKRXSA-N 0 0 196.206 0.861 10 0 ACAERN Cn1nncc1[C@H](O)C1(O)CCCC1 236081549 573280633 /nfs/dbraw/zinc/28/06/33/573280633.db2.gz WQYSTWOEPMHOFK-QMMMGPOBSA-N 0 0 197.238 0.154 10 0 ACAERN CCCC(=O)CN1C(=O)C[C@@H](C)C1=O 50185032 573280650 /nfs/dbraw/zinc/28/06/50/573280650.db2.gz GMTDHRGLCJZAFJ-SSDOTTSWSA-N 0 0 197.234 0.751 10 0 ACAERN Cn1cc(C[C@]2(C)CC[C@H](O)C2)nn1 236089468 573280662 /nfs/dbraw/zinc/28/06/62/573280662.db2.gz CNJVFYHWUSWEOP-UWVGGRQHSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2ncnn2C)N1 74246534 573280672 /nfs/dbraw/zinc/28/06/72/573280672.db2.gz ZDVVBUSJFWVCNT-SVRRBLITSA-N 0 0 194.238 0.197 10 0 ACAERN O[C@@H]1COC[C@H]1c1ccncc1F 687969075 573280695 /nfs/dbraw/zinc/28/06/95/573280695.db2.gz GAMQJOJUZJJFEA-IONNQARKSA-N 0 0 183.182 0.695 10 0 ACAERN O[C@@H]1COC[C@H]1Cc1cncs1 687969380 573280772 /nfs/dbraw/zinc/28/07/72/573280772.db2.gz HPZZXIRGQRPXAO-HTRCEHHLSA-N 0 0 185.248 0.693 10 0 ACAERN CCCS(=O)(=O)N(CC)OC 393513953 573280716 /nfs/dbraw/zinc/28/07/16/573280716.db2.gz VVCIJBDZOWODSJ-UHFFFAOYSA-N 0 0 181.257 0.610 10 0 ACAERN COCCc1c(N)ncnc1Cl 238331679 573280737 /nfs/dbraw/zinc/28/07/37/573280737.db2.gz YMIMKSZVKJDNBP-UHFFFAOYSA-N 0 0 187.630 0.901 10 0 ACAERN Cn1ncc2c1CC[NH2+][C@H]2CC(=O)[O-] 74244858 573280741 /nfs/dbraw/zinc/28/07/41/573280741.db2.gz MFKYTRBLMHUHED-ZETCQYMHSA-N 0 0 195.222 0.082 10 0 ACAERN CO/C=C(/C)C(=O)NC(=O)N(C)C 238332209 573280743 /nfs/dbraw/zinc/28/07/43/573280743.db2.gz YJNDFSKJEUXDKG-WAYWQWQTSA-N 0 0 186.211 0.334 10 0 ACAERN NC(=O)Cc1ncc2c(n1)SCC2 74244539 573280751 /nfs/dbraw/zinc/28/07/51/573280751.db2.gz MSDUBCZUAGLBBI-UHFFFAOYSA-N 0 0 195.247 0.153 10 0 ACAERN Cc1csc2cnc(CNC=O)n12 197274368 573280752 /nfs/dbraw/zinc/28/07/52/573280752.db2.gz QDTLROXNKDGGQP-UHFFFAOYSA-N 0 0 195.247 0.950 10 0 ACAERN COCCc1cccc(=O)[nH]1 238332312 573280756 /nfs/dbraw/zinc/28/07/56/573280756.db2.gz JWWBCEHFHZABOS-UHFFFAOYSA-N 0 0 153.181 0.564 10 0 ACAERN CNC(=O)[C@H]1C[C@H]1c1ccncc1 238331681 573282122 /nfs/dbraw/zinc/28/21/22/573282122.db2.gz KZVCHBVCYOTLMY-IUCAKERBSA-N 0 0 176.219 0.931 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2nncn2C)N1 74246539 573281482 /nfs/dbraw/zinc/28/14/82/573281482.db2.gz QNKLPUIYZRTORE-XPUUQOCRSA-N 0 0 194.238 0.197 10 0 ACAERN Cn1cc(C[C@H]2CCC[C@H](O)C2)nn1 236085776 573281501 /nfs/dbraw/zinc/28/15/01/573281501.db2.gz KIZUEURQQPRINO-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1cc([C@@H]2CC[C@H](C(=O)[O-])[NH2+]2)cn1 74244970 573281508 /nfs/dbraw/zinc/28/15/08/573281508.db2.gz YGJITSHMOLFEAG-JGVFFNPUSA-N 0 0 195.222 0.298 10 0 ACAERN COC[C@@H]1C[C@@](Cl)(CO)OC1=O 238332649 573281529 /nfs/dbraw/zinc/28/15/29/573281529.db2.gz RNMKQMWLSBMAGA-FSPLSTOPSA-N 0 0 194.614 0.123 10 0 ACAERN Cn1nccc1[C@H](O)[C@@H](O)C(C)(C)C 236089106 573281334 /nfs/dbraw/zinc/28/13/34/573281334.db2.gz HDDOSUVBZVGCFQ-DTWKUNHWSA-N 0 0 198.266 0.861 10 0 ACAERN CC(C)(CCO)[C@@H]1CCNC1=O 215130505 573281341 /nfs/dbraw/zinc/28/13/41/573281341.db2.gz BQVDMNHFPTXNPI-SSDOTTSWSA-N 0 0 171.240 0.531 10 0 ACAERN C[C@H](CCO)[C@@H]1CCCNC1=O 215130331 573281352 /nfs/dbraw/zinc/28/13/52/573281352.db2.gz HPVBDVLSUXFRLJ-SFYZADRCSA-N 0 0 171.240 0.531 10 0 ACAERN Cn1nccc1[C@H](O)[C@H](O)C(C)(C)C 236089234 573281362 /nfs/dbraw/zinc/28/13/62/573281362.db2.gz HDDOSUVBZVGCFQ-IUCAKERBSA-N 0 0 198.266 0.861 10 0 ACAERN CN(C)Cc1cccnc1C=O 238333102 573281371 /nfs/dbraw/zinc/28/13/71/573281371.db2.gz AYPVIOGQCLFREE-UHFFFAOYSA-N 0 0 164.208 0.956 10 0 ACAERN COC(=O)[C@@H]1CCC=C[C@@H]1CO 238331750 573281384 /nfs/dbraw/zinc/28/13/84/573281384.db2.gz BTQDOTJAIOWQNQ-HTQZYQBOSA-N 0 0 170.208 0.734 10 0 ACAERN Cn1ccc(C[C@@H]2COCC[C@H]2O)n1 236087092 573281405 /nfs/dbraw/zinc/28/14/05/573281405.db2.gz HPNADHGRBCIYQF-PSASIEDQSA-N 0 0 196.250 0.360 10 0 ACAERN Cc1cccc([C@H](O)[C@H]([NH3+])C(=O)[O-])c1 74245102 573281417 /nfs/dbraw/zinc/28/14/17/573281417.db2.gz UDVGBKZBCONBER-IUCAKERBSA-N 0 0 195.218 0.440 10 0 ACAERN C[N@@H+]1CCc2n[nH]c(CC(=O)[O-])c2C1 74244705 573281435 /nfs/dbraw/zinc/28/14/35/573281435.db2.gz KJRMXDDOXNYKFM-UHFFFAOYSA-N 0 0 195.222 0.025 10 0 ACAERN CC(=O)C(=O)N(C)c1cc[nH]c1 259066170 573281453 /nfs/dbraw/zinc/28/14/53/573281453.db2.gz WTYBMAAOBCVJFT-UHFFFAOYSA-N 0 0 166.180 0.567 10 0 ACAERN Cc1nc([C@@H]2CC(=O)CCN2)n(C)n1 74246464 573281457 /nfs/dbraw/zinc/28/14/57/573281457.db2.gz AAUYXSICXNZNCD-QMMMGPOBSA-N 0 0 194.238 0.117 10 0 ACAERN O[C@H]1COC[C@@H]1Cc1cncs1 687969385 573281467 /nfs/dbraw/zinc/28/14/67/573281467.db2.gz HPZZXIRGQRPXAO-XPUUQOCRSA-N 0 0 185.248 0.693 10 0 ACAERN CC[C@@H](O)[C@H]1CCCS(=O)(=O)C1 86166644 573281523 /nfs/dbraw/zinc/28/15/23/573281523.db2.gz HTUVDASAQNOKCC-JGVFFNPUSA-N 0 0 192.280 0.582 10 0 ACAERN Cn1nccc1-c1ccc(=NN)[nH]n1 236092280 573282351 /nfs/dbraw/zinc/28/23/51/573282351.db2.gz DZTCWLZEKMBRGO-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cc1c(-c2nsc(N)n2)cnn1C 74244405 573282355 /nfs/dbraw/zinc/28/23/55/573282355.db2.gz UPMQMKYHURZPPA-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cn1ncnc1C[C@@H](O)[C@@H]1CC1(C)C 236082029 573283502 /nfs/dbraw/zinc/28/35/02/573283502.db2.gz YTCUKSWITWALLM-JGVFFNPUSA-N 0 0 195.266 0.765 10 0 ACAERN Cc1coc([C@@H]2CNC(=O)[C@@H](C)N2)n1 74244913 573283505 /nfs/dbraw/zinc/28/35/05/573283505.db2.gz AGPFJNMBBLZUDV-RQJHMYQMSA-N 0 0 195.222 0.132 10 0 ACAERN CNc1ccc(NC(=O)C(N)=O)cc1 238335074 573282026 /nfs/dbraw/zinc/28/20/26/573282026.db2.gz NCXGQGHRDDYEQR-UHFFFAOYSA-N 0 0 193.206 0.152 10 0 ACAERN Nc1ccnc(N2CCC[C@H](O)C2)n1 74246472 573282027 /nfs/dbraw/zinc/28/20/27/573282027.db2.gz BOFGOPNIJHNUNL-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN Cn1nccc1[C@H](O)C(C)(C)O 236088578 573282047 /nfs/dbraw/zinc/28/20/47/573282047.db2.gz RCRAGTOULOHWHI-ZETCQYMHSA-N 0 0 170.212 0.224 10 0 ACAERN Cc1nc([C@H]2CC(=O)CCN2)n(C)n1 74246465 573282050 /nfs/dbraw/zinc/28/20/50/573282050.db2.gz AAUYXSICXNZNCD-MRVPVSSYSA-N 0 0 194.238 0.117 10 0 ACAERN [O-]C1=NC([C@@H]2CCC[NH2+]2)N=C1 105864857 573282052 /nfs/dbraw/zinc/28/20/52/573282052.db2.gz MGDLZBZBXBTFLG-YFKPBYRVSA-N 0 0 153.185 0.540 10 0 ACAERN CC(C)(C)OCCn1nnnc1N 308540497 573282062 /nfs/dbraw/zinc/28/20/62/573282062.db2.gz OHKLTNFZCDVFJU-UHFFFAOYSA-N 0 0 185.231 0.070 10 0 ACAERN Cc1nc([C@H]2CC[NH2+]C2)c(C(=O)[O-])o1 74242716 573282063 /nfs/dbraw/zinc/28/20/63/573282063.db2.gz KQLWICSBJZQBBC-LURJTMIESA-N 0 0 196.206 0.758 10 0 ACAERN Cn1cncc1C1=NC(C)(C)C(=O)N1 236085405 573282072 /nfs/dbraw/zinc/28/20/72/573282072.db2.gz SJZBIQHJFWWEGY-UHFFFAOYSA-N 0 0 192.222 0.075 10 0 ACAERN C[C@@H](O)CN1C(=O)[C@H]2[C@@H](C1=O)C2(C)C 82923397 573282080 /nfs/dbraw/zinc/28/20/80/573282080.db2.gz BSUHYYUIZKJHGS-QYNIQEEDSA-N 0 0 197.234 0.008 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2nncn2C)N1 74246537 573282089 /nfs/dbraw/zinc/28/20/89/573282089.db2.gz QNKLPUIYZRTORE-POYBYMJQSA-N 0 0 194.238 0.197 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2ncnn2C)N1 74246533 573282097 /nfs/dbraw/zinc/28/20/97/573282097.db2.gz ZDVVBUSJFWVCNT-POYBYMJQSA-N 0 0 194.238 0.197 10 0 ACAERN O[C@@H]1COC[C@@H]1c1ccncc1F 687969077 573282099 /nfs/dbraw/zinc/28/20/99/573282099.db2.gz GAMQJOJUZJJFEA-VXNVDRBHSA-N 0 0 183.182 0.695 10 0 ACAERN CC[C@@H]1N[C@H](c2cnco2)CNC1=O 74244922 573282136 /nfs/dbraw/zinc/28/21/36/573282136.db2.gz SWUWPEAYAWBCIC-BQBZGAKWSA-N 0 0 195.222 0.214 10 0 ACAERN Cc1nc([C@H]2CC(=O)C[C@@H](C)N2)no1 74244996 573282162 /nfs/dbraw/zinc/28/21/62/573282162.db2.gz UVBQAXXULZQERM-SVGQVSJJSA-N 0 0 195.222 0.760 10 0 ACAERN CC[C@H]1N[C@@H](C(F)(F)F)CNC1=O 74242876 573282172 /nfs/dbraw/zinc/28/21/72/573282172.db2.gz GFMOARJUGXRBLN-RFZPGFLSSA-N 0 0 196.172 0.415 10 0 ACAERN COCCCC1=CC(=O)OC1 238332325 573282173 /nfs/dbraw/zinc/28/21/73/573282173.db2.gz LOQFLWSMMBZEQG-UHFFFAOYSA-N 0 0 156.181 0.896 10 0 ACAERN Cc1n[nH]cc1[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1 74244966 573282252 /nfs/dbraw/zinc/28/22/52/573282252.db2.gz YPSOTNCDQSBOKG-YUMQZZPRSA-N 0 0 195.222 0.596 10 0 ACAERN CC1([C@@H]2OC(=N)NC2=O)CCC1 686127920 573282262 /nfs/dbraw/zinc/28/22/62/573282262.db2.gz YQXANFYMDAKAPK-RXMQYKEDSA-N 0 0 168.196 0.626 10 0 ACAERN Cc1nocc1[C@H]1CNC(=O)[C@H](C)N1 74244906 573282268 /nfs/dbraw/zinc/28/22/68/573282268.db2.gz WZCHPSQHNLBWGH-POYBYMJQSA-N 0 0 195.222 0.132 10 0 ACAERN CC(C)([NH3+])c1ccnc(CC(=O)[O-])n1 74244787 573283528 /nfs/dbraw/zinc/28/35/28/573283528.db2.gz NMWIAKGARHEZBA-UHFFFAOYSA-N 0 0 195.222 0.298 10 0 ACAERN C[C@H](O)Cc1cccc(C(=O)CN)c1 259604735 573283529 /nfs/dbraw/zinc/28/35/29/573283529.db2.gz ZYISPBPVWXIZTO-QMMMGPOBSA-N 0 0 193.246 0.751 10 0 ACAERN Cn1nccc1[C@H](NN)[C@@H]1CC1(C)C 236087705 573282331 /nfs/dbraw/zinc/28/23/31/573282331.db2.gz SLQXSXKOUSOMIE-IONNQARKSA-N 0 0 194.282 0.971 10 0 ACAERN Cn1nncc1[C@H](O)[C@H]1CC1(C)C 236082332 573282340 /nfs/dbraw/zinc/28/23/40/573282340.db2.gz HTTSVVNRSBBBEB-HTRCEHHLSA-N 0 0 181.239 0.895 10 0 ACAERN COCc1nc(N)ncc1OC 238332561 573282387 /nfs/dbraw/zinc/28/23/87/573282387.db2.gz QSTNOHRADRDGTD-UHFFFAOYSA-N 0 0 169.184 0.214 10 0 ACAERN CO[C@@H]1C[C@@H](NC(C)=O)C=C(C)O1 238332978 573282392 /nfs/dbraw/zinc/28/23/92/573282392.db2.gz ZDEWNAGLNNZDNT-IUCAKERBSA-N 0 0 185.223 0.788 10 0 ACAERN Cn1ccc(C[C@@H]2COCC[C@@H]2O)n1 236087056 573282400 /nfs/dbraw/zinc/28/24/00/573282400.db2.gz HPNADHGRBCIYQF-SCZZXKLOSA-N 0 0 196.250 0.360 10 0 ACAERN Cn1cc(Cn2cccc2CO)nn1 236092523 573282420 /nfs/dbraw/zinc/28/24/20/573282420.db2.gz CJDIUQQJARVRRK-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN C[C@H](CO)N1C(=O)[C@H]2[C@@H](C1=O)C2(C)C 82923399 573282451 /nfs/dbraw/zinc/28/24/51/573282451.db2.gz MZHIYRFVSXIWTH-QYNIQEEDSA-N 0 0 197.234 0.008 10 0 ACAERN CCC[C@H]1CONC(=O)O1 258620258 573282458 /nfs/dbraw/zinc/28/24/58/573282458.db2.gz WRGCPWBXLKICLI-YFKPBYRVSA-N 0 0 145.158 0.827 10 0 ACAERN Cc1n[nH]cc1[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1 74244963 573282462 /nfs/dbraw/zinc/28/24/62/573282462.db2.gz YPSOTNCDQSBOKG-JGVFFNPUSA-N 0 0 195.222 0.596 10 0 ACAERN Cn1cc(C[C@H](O)[C@H]2CC2(C)C)nn1 236081988 573282499 /nfs/dbraw/zinc/28/24/99/573282499.db2.gz AJWBHPPJHMDPIG-BDAKNGLRSA-N 0 0 195.266 0.765 10 0 ACAERN Cn1nncc1[C@H](NN)[C@H]1CC1(C)C 236080676 573282506 /nfs/dbraw/zinc/28/25/06/573282506.db2.gz RQRUXJKHALNRAC-HTRCEHHLSA-N 0 0 195.270 0.366 10 0 ACAERN O[C@H]1COC[C@H]1Cc1csnn1 687969300 573282519 /nfs/dbraw/zinc/28/25/19/573282519.db2.gz GKLOMDFJMADOMF-VDTYLAMSSA-N 0 0 186.236 0.088 10 0 ACAERN Nc1ccnc(N2CCC(O)CC2)n1 74246474 573282579 /nfs/dbraw/zinc/28/25/79/573282579.db2.gz RTGGJSYGEVSIOO-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN COCc1nccc(N)c1OC 238332938 573282581 /nfs/dbraw/zinc/28/25/81/573282581.db2.gz QBJIZYAMWGIODD-UHFFFAOYSA-N 0 0 168.196 0.819 10 0 ACAERN Cc1ccnn1CCCCC(N)=O 393580803 573282594 /nfs/dbraw/zinc/28/25/94/573282594.db2.gz FXZRXBIEECIYPY-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN CC[C@H]1N[C@@H](c2ncco2)CNC1=O 74244923 573282615 /nfs/dbraw/zinc/28/26/15/573282615.db2.gz HPGNBXCBRDAWKL-RNFRBKRXSA-N 0 0 195.222 0.214 10 0 ACAERN Cn1cc(C[C@H]2CSC[C@H]2O)nn1 236086347 573282617 /nfs/dbraw/zinc/28/26/17/573282617.db2.gz VMSNOUJISKVOEI-POYBYMJQSA-N 0 0 199.279 0.082 10 0 ACAERN Cc1oncc1[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1 74242765 573282667 /nfs/dbraw/zinc/28/26/67/573282667.db2.gz VOGFYKCPRIDSET-YUMQZZPRSA-N 0 0 196.206 0.861 10 0 ACAERN COCCc1nc(N)nc2nc[nH]c12 238332914 573282671 /nfs/dbraw/zinc/28/26/71/573282671.db2.gz JMPIQQLKTMIBTB-UHFFFAOYSA-N 0 0 193.210 0.124 10 0 ACAERN CN(C)c1nccc(-n2cncn2)n1 82924655 573282699 /nfs/dbraw/zinc/28/26/99/573282699.db2.gz GAQLHTUQDOTWBC-UHFFFAOYSA-N 0 0 190.210 0.123 10 0 ACAERN C[C@H](CCO)[C@H]1CCCNC1=O 215130429 573282737 /nfs/dbraw/zinc/28/27/37/573282737.db2.gz HPVBDVLSUXFRLJ-HTQZYQBOSA-N 0 0 171.240 0.531 10 0 ACAERN Cn1cnc2c1[C@@H](CC(=O)[O-])[NH2+]CC2 74244868 573282761 /nfs/dbraw/zinc/28/27/61/573282761.db2.gz NMNHFZXZWJXJMX-SSDOTTSWSA-N 0 0 195.222 0.082 10 0 ACAERN O=C(c1cccs1)C1(CO)COC1 259064756 573282766 /nfs/dbraw/zinc/28/27/66/573282766.db2.gz GIGRHRJLFZHTIR-UHFFFAOYSA-N 0 0 198.243 0.940 10 0 ACAERN Cn1ccc([C@@H](O)[C@H](O)C(C)(C)C)n1 236080699 573282767 /nfs/dbraw/zinc/28/27/67/573282767.db2.gz MLFQRSCEFAPSPO-BDAKNGLRSA-N 0 0 198.266 0.861 10 0 ACAERN Cn1cncc1Cn1cnc(CO)c1 236090277 573282775 /nfs/dbraw/zinc/28/27/75/573282775.db2.gz SFPATXBOSCDRBN-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN Cn1nncc1[C@H](O)[C@@H](O)C(C)(C)C 236082085 573282864 /nfs/dbraw/zinc/28/28/64/573282864.db2.gz CLDYWSKVGATBKO-JGVFFNPUSA-N 0 0 199.254 0.256 10 0 ACAERN CC1(C)N[C@@H](C(F)(F)F)CNC1=O 74242873 573282896 /nfs/dbraw/zinc/28/28/96/573282896.db2.gz HIMSGZJNBSAWCB-SCSAIBSYSA-N 0 0 196.172 0.415 10 0 ACAERN CO[C@H](O)C(C)(C)C 116447101 573282915 /nfs/dbraw/zinc/28/29/15/573282915.db2.gz KNPFXPRPWMXFRQ-YFKPBYRVSA-N 0 0 118.176 0.997 10 0 ACAERN CO/C=C/C1=NN(C(N)=O)CC1 238332857 573282933 /nfs/dbraw/zinc/28/29/33/573282933.db2.gz WQISUVCIYYSCSB-HWKANZROSA-N 0 0 169.184 0.287 10 0 ACAERN Cn1nccc1[C@H](NN)[C@H]1CC1(C)C 236087816 573282934 /nfs/dbraw/zinc/28/29/34/573282934.db2.gz SLQXSXKOUSOMIE-VXNVDRBHSA-N 0 0 194.282 0.971 10 0 ACAERN Cn1cc(C[C@H](O)c2ccoc2)nn1 236084372 573282983 /nfs/dbraw/zinc/28/29/83/573282983.db2.gz ZXEVPSDXWKEJCJ-VIFPVBQESA-N 0 0 193.206 0.684 10 0 ACAERN CO[C@H](C)[C@](C)(O)Cc1cnn(C)n1 308533629 573282987 /nfs/dbraw/zinc/28/29/87/573282987.db2.gz RFUJEBIWAGEYTH-VXNVDRBHSA-N 0 0 199.254 0.144 10 0 ACAERN C[C@H](O)CN1C(=O)[C@H]2[C@@H](C1=O)C2(C)C 82923396 573283003 /nfs/dbraw/zinc/28/30/03/573283003.db2.gz BSUHYYUIZKJHGS-LYFYHCNISA-N 0 0 197.234 0.008 10 0 ACAERN Cn1ccc(C2=NC(C)(C)C(=O)N2)n1 236087759 573283052 /nfs/dbraw/zinc/28/30/52/573283052.db2.gz FDBALTPNFRFZTR-UHFFFAOYSA-N 0 0 192.222 0.075 10 0 ACAERN O[C@@H]1COC[C@@H]1Cc1cncs1 687969382 573283056 /nfs/dbraw/zinc/28/30/56/573283056.db2.gz HPZZXIRGQRPXAO-POYBYMJQSA-N 0 0 185.248 0.693 10 0 ACAERN CNc1ccc(C(=O)OC)ccc1=O 238331677 573283077 /nfs/dbraw/zinc/28/30/77/573283077.db2.gz XKTRYJWKYSKWGR-UHFFFAOYSA-N 0 0 193.202 0.875 10 0 ACAERN Cc1cc(=O)n2c(c1C[NH3+])NCC2 105710141 573283107 /nfs/dbraw/zinc/28/31/07/573283107.db2.gz DLCJGXSWLQXIOF-UHFFFAOYSA-N 0 0 179.223 0.041 10 0 ACAERN CC[C@H]([NH2+]C1(CO)CCC1)C(=O)[O-] 129416162 573283141 /nfs/dbraw/zinc/28/31/41/573283141.db2.gz VZYQRBGKOIBMCK-ZETCQYMHSA-N 0 0 187.239 0.354 10 0 ACAERN CCCCN(C)C[C@H]([NH3+])CC(=O)[O-] 258619233 573283149 /nfs/dbraw/zinc/28/31/49/573283149.db2.gz JIURYRNWDGXZLG-MRVPVSSYSA-N 0 0 188.271 0.520 10 0 ACAERN CCOCC(=O)c1cncn1C 126053441 573283462 /nfs/dbraw/zinc/28/34/62/573283462.db2.gz ZYTUHLNZGGDKIE-UHFFFAOYSA-N 0 0 168.196 0.639 10 0 ACAERN CO[C@H](C)[C@@](C)(O)Cc1cnn(C)n1 308533620 573283159 /nfs/dbraw/zinc/28/31/59/573283159.db2.gz RFUJEBIWAGEYTH-APPZFPTMSA-N 0 0 199.254 0.144 10 0 ACAERN OCNc1ccc2c(c1)OCO2 258619042 573283172 /nfs/dbraw/zinc/28/31/72/573283172.db2.gz JEIRIIJTHXTNPR-UHFFFAOYSA-N 0 0 167.164 0.777 10 0 ACAERN Cc1csc2c(=O)oc(=O)[nH]c12 116428908 573283189 /nfs/dbraw/zinc/28/31/89/573283189.db2.gz FLFKNDGBUHZVJS-UHFFFAOYSA-N 0 0 183.188 0.851 10 0 ACAERN COCc1nn(C)c(C)c1CO 238333187 573283193 /nfs/dbraw/zinc/28/31/93/573283193.db2.gz JDYWUHQKRNTRQA-UHFFFAOYSA-N 0 0 170.212 0.367 10 0 ACAERN CNC(=O)C[C@@H]1CC=C[C@H]1O 238333141 573283198 /nfs/dbraw/zinc/28/31/98/573283198.db2.gz KILVPSDXEATVNG-NKWVEPMBSA-N 0 0 155.197 0.060 10 0 ACAERN Cn1cc(C[C@H]2COCC[C@@H]2O)cn1 236086234 573283202 /nfs/dbraw/zinc/28/32/02/573283202.db2.gz LRBTWCFGQDSDLY-UWVGGRQHSA-N 0 0 196.250 0.360 10 0 ACAERN CCCCNC(=O)COc1cn[nH]c1 308537981 573283203 /nfs/dbraw/zinc/28/32/03/573283203.db2.gz LWPVWFWGBXQYIR-UHFFFAOYSA-N 0 0 197.238 0.705 10 0 ACAERN Cn1cc(C[C@](C)(O)C2(C)CC2)nn1 236086871 573283227 /nfs/dbraw/zinc/28/32/27/573283227.db2.gz SZZZKQUQMDVMIL-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN CC[C@@H]1N[C@@H](C(F)(F)F)CNC1=O 74242878 573283248 /nfs/dbraw/zinc/28/32/48/573283248.db2.gz GFMOARJUGXRBLN-CRCLSJGQSA-N 0 0 196.172 0.415 10 0 ACAERN Cn1ccc(Cn2cnc(C=O)c2)n1 236091568 573283253 /nfs/dbraw/zinc/28/32/53/573283253.db2.gz LZPJDYNQYIOHIK-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN CCC(C)(C)OCCn1nnnc1N 308537557 573283299 /nfs/dbraw/zinc/28/32/99/573283299.db2.gz JXCLCQCZVPUUCB-UHFFFAOYSA-N 0 0 199.258 0.461 10 0 ACAERN CNC(=O)C1=NNC[C@@H]1c1ccco1 238331856 573283319 /nfs/dbraw/zinc/28/33/19/573283319.db2.gz CZRYDSHTCUWEDR-SVRRBLITSA-N 0 0 193.206 0.944 10 0 ACAERN CC[C@H](O)C1CCS(=O)(=O)CC1 86166502 573283328 /nfs/dbraw/zinc/28/33/28/573283328.db2.gz AVKDIWRGGSEHJL-QMMMGPOBSA-N 0 0 192.280 0.582 10 0 ACAERN CN1CCC(=O)[C@@H](CCCO)C1 238331895 573283348 /nfs/dbraw/zinc/28/33/48/573283348.db2.gz PEBBLQXQKZLVKA-QMMMGPOBSA-N 0 0 171.240 0.280 10 0 ACAERN Cn1cc(C[C@H](O)c2ccco2)nn1 236084224 573283379 /nfs/dbraw/zinc/28/33/79/573283379.db2.gz XKQMBSJXXDAMGL-QMMMGPOBSA-N 0 0 193.206 0.684 10 0 ACAERN COC(=O)c1c(O)cc(O)cc1OC 238332817 573283385 /nfs/dbraw/zinc/28/33/85/573283385.db2.gz YQDVQBQFBBXCLL-UHFFFAOYSA-N 0 0 198.174 0.893 10 0 ACAERN CC(C)C[C@@]1(CO)CCNC1=O 215130211 573283387 /nfs/dbraw/zinc/28/33/87/573283387.db2.gz NWZDQMRFTNDVIS-SECBINFHSA-N 0 0 171.240 0.531 10 0 ACAERN Cn1nccc1-c1cc(CO)no1 236091697 573283447 /nfs/dbraw/zinc/28/34/47/573283447.db2.gz KQBCBRWUNWDVOV-UHFFFAOYSA-N 0 0 179.179 0.567 10 0 ACAERN COC(=O)[C@@H](C)NC1(CO)CCC1 129409092 573283553 /nfs/dbraw/zinc/28/35/53/573283553.db2.gz HYFFPSPHDJZQPG-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN COC(=O)[C@@H]1CCCC[C@@H]1NC#N 238332416 573284180 /nfs/dbraw/zinc/28/41/80/573284180.db2.gz YSDCNLULJSCNAB-SFYZADRCSA-N 0 0 182.223 0.789 10 0 ACAERN Cn1nccc1CNC(=O)C(F)F 236082204 573284084 /nfs/dbraw/zinc/28/40/84/573284084.db2.gz YGTCNGLKDAMDRZ-UHFFFAOYSA-N 0 0 189.165 0.301 10 0 ACAERN CC[C@H](O)[C@H]1CCCS(=O)(=O)C1 86166643 573284085 /nfs/dbraw/zinc/28/40/85/573284085.db2.gz HTUVDASAQNOKCC-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN C[C@@H]1CC(=O)C[C@H](c2ncnn2C)N1 74246532 573284099 /nfs/dbraw/zinc/28/40/99/573284099.db2.gz ZDVVBUSJFWVCNT-HTRCEHHLSA-N 0 0 194.238 0.197 10 0 ACAERN CO[C@@H](C)[C@](C)(O)Cc1cnn(C)n1 308533626 573284109 /nfs/dbraw/zinc/28/41/09/573284109.db2.gz RFUJEBIWAGEYTH-IONNQARKSA-N 0 0 199.254 0.144 10 0 ACAERN CNc1nnc(-c2ccncc2)n1C 116477296 573284132 /nfs/dbraw/zinc/28/41/32/573284132.db2.gz ZELWWLDSSVWOGK-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN Cc1oncc1[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 74242767 573284145 /nfs/dbraw/zinc/28/41/45/573284145.db2.gz VOGFYKCPRIDSET-SFYZADRCSA-N 0 0 196.206 0.861 10 0 ACAERN Cn1nccc1[C@@H](NN)[C@H]1CC1(C)C 236080942 573284146 /nfs/dbraw/zinc/28/41/46/573284146.db2.gz SLQXSXKOUSOMIE-APPZFPTMSA-N 0 0 194.282 0.971 10 0 ACAERN C[C@@H](CO)N1C(=O)[C@H]2[C@@H](C1=O)C2(C)C 82923398 573284201 /nfs/dbraw/zinc/28/42/01/573284201.db2.gz MZHIYRFVSXIWTH-LYFYHCNISA-N 0 0 197.234 0.008 10 0 ACAERN Cn1nccc1-c1cc(N)nc(N)n1 236091869 573284212 /nfs/dbraw/zinc/28/42/12/573284212.db2.gz QRDYKPCMBIQJNA-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1ncnc1C[C@H](O)[C@@H]1CC1(C)C 236087226 573284225 /nfs/dbraw/zinc/28/42/25/573284225.db2.gz YTCUKSWITWALLM-YUMQZZPRSA-N 0 0 195.266 0.765 10 0 ACAERN Cc1noc([C@@H]2CC(=O)C[C@H](C)N2)n1 74244983 573284236 /nfs/dbraw/zinc/28/42/36/573284236.db2.gz BHGQACHKGXXVLQ-XNCJUZBTSA-N 0 0 195.222 0.760 10 0 ACAERN COc1c(C)cc(C)cc1[C@H](N)NN 259403017 573284238 /nfs/dbraw/zinc/28/42/38/573284238.db2.gz LWMIUCSWLUMBFG-SNVBAGLBSA-N 0 0 195.266 0.733 10 0 ACAERN Cn1nccc1[C@@H](O)[C@H](O)C(C)(C)C 236083163 573284244 /nfs/dbraw/zinc/28/42/44/573284244.db2.gz HDDOSUVBZVGCFQ-BDAKNGLRSA-N 0 0 198.266 0.861 10 0 ACAERN Cc1[nH+]c(N)[nH]c1C1(CC(=O)[O-])CC1 74244802 573284256 /nfs/dbraw/zinc/28/42/56/573284256.db2.gz ISOONMOIZPAGTP-UHFFFAOYSA-N 0 0 195.222 0.807 10 0 ACAERN COCc1nc(C)[nH]c(=O)c1OC 238332116 573284357 /nfs/dbraw/zinc/28/43/57/573284357.db2.gz FFKHTEUBEDBIIK-UHFFFAOYSA-N 0 0 184.195 0.233 10 0 ACAERN CC1(C)[C@H]2C(=O)N(C[C@@H]3CO3)C(=O)[C@H]21 82923988 573284308 /nfs/dbraw/zinc/28/43/08/573284308.db2.gz ATTCMZNOKRBMGJ-QYNIQEEDSA-N 0 0 195.218 0.026 10 0 ACAERN Cc1nc([C@H]2CC(=O)CCN2)nn1C 74246463 573284320 /nfs/dbraw/zinc/28/43/20/573284320.db2.gz MONSMIQCJMHELH-MRVPVSSYSA-N 0 0 194.238 0.117 10 0 ACAERN CN(C)c1ccc2nc(=O)[nH]c-2cc1 238331836 573284328 /nfs/dbraw/zinc/28/43/28/573284328.db2.gz DNGJDDMEJZAQHJ-UHFFFAOYSA-N 0 0 189.218 0.941 10 0 ACAERN Cn1cnc2c1[C@H](CC(=O)[O-])[NH2+]CC2 74244866 573284894 /nfs/dbraw/zinc/28/48/94/573284894.db2.gz NMNHFZXZWJXJMX-ZETCQYMHSA-N 0 0 195.222 0.082 10 0 ACAERN Cn1nncc1[C@H](NN)[C@@H]1CC1(C)C 236080455 573284914 /nfs/dbraw/zinc/28/49/14/573284914.db2.gz RQRUXJKHALNRAC-POYBYMJQSA-N 0 0 195.270 0.366 10 0 ACAERN CNC(=O)[C@H]1Oc2ccc(N)cc2O1 238333112 573285017 /nfs/dbraw/zinc/28/50/17/573285017.db2.gz SBGGBDJJLNVFSC-VIFPVBQESA-N 0 0 194.190 0.112 10 0 ACAERN Cn1nccc1NC(=O)CCCO 236091730 573284947 /nfs/dbraw/zinc/28/49/47/573284947.db2.gz JJPHAMQFIJJLDU-UHFFFAOYSA-N 0 0 183.211 0.131 10 0 ACAERN Cn1ccc(C(=O)[C@H](O)C2CC2)n1 236086894 573284975 /nfs/dbraw/zinc/28/49/75/573284975.db2.gz WYKBSKNZHDRTTQ-MRVPVSSYSA-N 0 0 180.207 0.374 10 0 ACAERN CC[C@H]1N[C@@H](c2cnco2)CNC1=O 74244916 573284982 /nfs/dbraw/zinc/28/49/82/573284982.db2.gz SWUWPEAYAWBCIC-RNFRBKRXSA-N 0 0 195.222 0.214 10 0 ACAERN NO[C@@H](CO)c1ccccc1 116425200 573284988 /nfs/dbraw/zinc/28/49/88/573284988.db2.gz YKKNIHJQHDILIR-QMMMGPOBSA-N 0 0 153.181 0.610 10 0 ACAERN Cn1cc(C2=NC(C)(C)C(=O)N2)cn1 236104147 573286027 /nfs/dbraw/zinc/28/60/27/573286027.db2.gz LYSJZCHMRUKBQI-UHFFFAOYSA-N 0 0 192.222 0.075 10 0 ACAERN CC(=O)CC(=O)N(C)Cc1ccc[nH]1 259069591 573286032 /nfs/dbraw/zinc/28/60/32/573286032.db2.gz XCVBTXOKEIAEIX-UHFFFAOYSA-N 0 0 194.234 0.952 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@@H]1[C@@H]1CCOC1 86191296 573285600 /nfs/dbraw/zinc/28/56/00/573285600.db2.gz ZOAWDWHBQWILMC-RNJXMRFFSA-N 0 0 197.234 0.322 10 0 ACAERN C[C@H](N[C@H](C)C(N)=O)c1cncs1 132272909 573285603 /nfs/dbraw/zinc/28/56/03/573285603.db2.gz WIJPVUNXLAYVLK-NTSWFWBYSA-N 0 0 199.279 0.668 10 0 ACAERN Cc1ccc(N2C(=O)OC[C@H]2CO)o1 258281896 573285624 /nfs/dbraw/zinc/28/56/24/573285624.db2.gz VFBKGPDQXSUQDT-SSDOTTSWSA-N 0 0 197.190 0.906 10 0 ACAERN CO/C=C/[C@H]1OC(C)(C)OC[C@@H]1O 238333847 573285671 /nfs/dbraw/zinc/28/56/71/573285671.db2.gz AEZFMNMQORZYQB-ODAVYXMRSA-N 0 0 188.223 0.659 10 0 ACAERN Cn1cnc([C@H](O)[C@@H]2CCCOC2)c1 236104432 573285687 /nfs/dbraw/zinc/28/56/87/573285687.db2.gz PAILWBRQUCYIRQ-PSASIEDQSA-N 0 0 196.250 0.880 10 0 ACAERN CO[C@@H]1CCC[C@H]2C(=O)NC(=O)N21 238324576 573285695 /nfs/dbraw/zinc/28/56/95/573285695.db2.gz SNNXVSHLMOFXGK-NTSWFWBYSA-N 0 0 184.195 0.063 10 0 ACAERN C=C(C)[C@@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 158899266 573285705 /nfs/dbraw/zinc/28/57/05/573285705.db2.gz PCJCTIJDDBWHHQ-RKDXNWHRSA-N 0 0 199.250 0.784 10 0 ACAERN Cn1cnc([C@H](O)[C@H]2CCCOC2)c1 236104475 573285708 /nfs/dbraw/zinc/28/57/08/573285708.db2.gz PAILWBRQUCYIRQ-WCBMZHEXSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@@]12CCOC2 86190819 573285717 /nfs/dbraw/zinc/28/57/17/573285717.db2.gz OOAPPSQNHRSWET-IMTBSYHQSA-N 0 0 183.207 0.076 10 0 ACAERN C=C(C)[C@H]([NH2+]CCN(C)C)C(=O)[O-] 158907479 573285721 /nfs/dbraw/zinc/28/57/21/573285721.db2.gz UVUSFNJFVHVYDQ-QMMMGPOBSA-N 0 0 186.255 0.167 10 0 ACAERN CCc1cc(O)c(=O)ccc1N 238334606 573285747 /nfs/dbraw/zinc/28/57/47/573285747.db2.gz PUTYZEZOTNFYBK-UHFFFAOYSA-N 0 0 165.192 0.897 10 0 ACAERN Cn1cnc([C@H](NN)c2ccco2)c1 236103355 573285767 /nfs/dbraw/zinc/28/57/67/573285767.db2.gz WKRVMAZZRXRVNI-VIFPVBQESA-N 0 0 192.222 0.566 10 0 ACAERN COc1cc(C(C)=O)ncc1CO 238334724 573285780 /nfs/dbraw/zinc/28/57/80/573285780.db2.gz UTLIBSXUNPHEFV-UHFFFAOYSA-N 0 0 181.191 0.785 10 0 ACAERN COC(=O)c1cncc(O)c1C 238334224 573285799 /nfs/dbraw/zinc/28/57/99/573285799.db2.gz GTZZZIAEURKGMG-UHFFFAOYSA-N 0 0 167.164 0.882 10 0 ACAERN C[NH2+][C@H]([C@H](N)C(=O)[O-])C(C)(C)C 259403660 573285808 /nfs/dbraw/zinc/28/58/08/573285808.db2.gz MUVYRVUYQAMNEC-NTSWFWBYSA-N 0 0 174.244 0.032 10 0 ACAERN COC(=O)[C@@H]1CCC[C@@H](C)[C@@H]1O 238333870 573285821 /nfs/dbraw/zinc/28/58/21/573285821.db2.gz SMNKVUOBIBMRNW-PRJMDXOYSA-N 0 0 172.224 0.957 10 0 ACAERN Cn1cc([C@@H](O)C2(O)CCCC2)cn1 236110775 573285861 /nfs/dbraw/zinc/28/58/61/573285861.db2.gz MHPFOUUQRYBPHP-SECBINFHSA-N 0 0 196.250 0.759 10 0 ACAERN COCc1nn(C)cc1C=O 238333300 573285865 /nfs/dbraw/zinc/28/58/65/573285865.db2.gz ASEADSZUENZSOT-UHFFFAOYSA-N 0 0 154.169 0.379 10 0 ACAERN O=S(=O)(CCCO)c1ccc[nH]1 259069247 573285873 /nfs/dbraw/zinc/28/58/73/573285873.db2.gz NFEXVFIRVCNYDZ-UHFFFAOYSA-N 0 0 189.236 0.171 10 0 ACAERN Cn1cnc(C(=O)c2cnn(C)c2)c1 236109941 573285905 /nfs/dbraw/zinc/28/59/05/573285905.db2.gz FZVWAVWDGBOBQK-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN CC(C)C[C@H]1CNNC(=O)O1 258490427 573285907 /nfs/dbraw/zinc/28/59/07/573285907.db2.gz KDWGOSSZMXHDJZ-LURJTMIESA-N 0 0 158.201 0.646 10 0 ACAERN O=C1C[C@@H]2COCC[C@H]2O1 258620017 573285918 /nfs/dbraw/zinc/28/59/18/573285918.db2.gz WOVCFIKLFLSCDM-PHDIDXHHSA-N 0 0 142.154 0.338 10 0 ACAERN Cc1noc([C@H](N)c2ccnn2C)n1 402236553 573285945 /nfs/dbraw/zinc/28/59/45/573285945.db2.gz BZRMCVRQVBKYRX-SSDOTTSWSA-N 0 0 193.210 0.160 10 0 ACAERN COC[C@@]1(C)CC(=O)NC(=O)[C@@H]1C 86191098 573286043 /nfs/dbraw/zinc/28/60/43/573286043.db2.gz SXNJFKZJDQQNOS-IMTBSYHQSA-N 0 0 185.223 0.322 10 0 ACAERN Cn1[n-]c2cccc(=O)c-2c1O 258490422 573286000 /nfs/dbraw/zinc/28/60/00/573286000.db2.gz KDJBOGJTTBCFHS-UHFFFAOYSA-N 0 0 164.164 0.572 10 0 ACAERN Cc1cc2c(cnn2C)c(=O)[nH]1 258620481 573286046 /nfs/dbraw/zinc/28/60/46/573286046.db2.gz WRXANLITJMZZDE-UHFFFAOYSA-N 0 0 163.180 0.982 10 0 ACAERN [NH3+][C@@H](Cn1ccc2ccoc21)C(=O)[O-] 74247212 573287246 /nfs/dbraw/zinc/28/72/46/573287246.db2.gz XFHBJZSDMJKVSN-ZETCQYMHSA-N 0 0 194.190 0.646 10 0 ACAERN Cc1ccc2c(c1)N(C)C(=O)[C@H]2N 105901524 573289524 /nfs/dbraw/zinc/28/95/24/573289524.db2.gz OKAZCFCNYJADJB-VIFPVBQESA-N 0 0 176.219 0.971 10 0 ACAERN CO/C=C/[C@@H]1OC(C)(C)OC[C@H]1O 238333435 573287253 /nfs/dbraw/zinc/28/72/53/573287253.db2.gz AEZFMNMQORZYQB-VWFQECGMSA-N 0 0 188.223 0.659 10 0 ACAERN Cn1ccc(C(=O)C2(O)CCCC2)n1 236104687 573287262 /nfs/dbraw/zinc/28/72/62/573287262.db2.gz BTHCOVYWKOWLOV-UHFFFAOYSA-N 0 0 194.234 0.908 10 0 ACAERN CO[C@@H]1C[C@@H]2C(=O)NC=C[C@]21OC 238334150 573287267 /nfs/dbraw/zinc/28/72/67/573287267.db2.gz LKIKQVBGFBKZLX-BHNWBGBOSA-N 0 0 183.207 0.050 10 0 ACAERN CC1(C)OCC(CON)CO1 116437253 573286600 /nfs/dbraw/zinc/28/66/00/573286600.db2.gz LYMKOZBDMYXFOJ-UHFFFAOYSA-N 0 0 161.201 0.276 10 0 ACAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])c(F)cc1O 258277715 573286603 /nfs/dbraw/zinc/28/66/03/573286603.db2.gz ZUJZOWRIRPJXJH-MRVPVSSYSA-N 0 0 199.181 0.924 10 0 ACAERN CCCC(=O)CN1CCCC1=O 50184702 573286641 /nfs/dbraw/zinc/28/66/41/573286641.db2.gz JIPVKNTYQOKPDT-UHFFFAOYSA-N 0 0 169.224 0.978 10 0 ACAERN CCC1([C@H](O)[C@H]([NH3+])C(=O)[O-])CCC1 686127837 573286681 /nfs/dbraw/zinc/28/66/81/573286681.db2.gz XVELRFPMQNTTMD-NKWVEPMBSA-N 0 0 187.239 0.340 10 0 ACAERN CC[NH2+]Cc1cc(C(=O)[O-])on1 257994391 573286682 /nfs/dbraw/zinc/28/66/82/573286682.db2.gz YIXJYMNYADJPNH-UHFFFAOYSA-N 0 0 170.168 0.482 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@@H]1C1CC1 86190989 573286713 /nfs/dbraw/zinc/28/67/13/573286713.db2.gz DQZPQAPQXJJSTI-FSPLSTOPSA-N 0 0 167.208 0.695 10 0 ACAERN O=c1[nH]c2cscc2c(=O)o1 116430636 573286726 /nfs/dbraw/zinc/28/67/26/573286726.db2.gz IKHIUUFLWGIGMC-UHFFFAOYSA-N 0 0 169.161 0.543 10 0 ACAERN CNC(=O)C[C@H]1CC=C[C@@H]1O 238334518 573286737 /nfs/dbraw/zinc/28/67/37/573286737.db2.gz KILVPSDXEATVNG-RQJHMYQMSA-N 0 0 155.197 0.060 10 0 ACAERN OCCCc1ccc(CO)c(O)c1 257994050 573286758 /nfs/dbraw/zinc/28/67/58/573286758.db2.gz FVAVLQNHTGASPD-UHFFFAOYSA-N 0 0 182.219 0.809 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@H]1C1CC1 86190984 573286770 /nfs/dbraw/zinc/28/67/70/573286770.db2.gz DQZPQAPQXJJSTI-IYSWYEEDSA-N 0 0 167.208 0.695 10 0 ACAERN COC(=O)[C@@H]1CCC[C@H](C)[C@@H]1O 238334367 573286800 /nfs/dbraw/zinc/28/68/00/573286800.db2.gz SMNKVUOBIBMRNW-RNJXMRFFSA-N 0 0 172.224 0.957 10 0 ACAERN CCC(=O)OC[C@@]1(C)CNC(=O)C1 393581345 573286841 /nfs/dbraw/zinc/28/68/41/573286841.db2.gz IJNQDAKLPJCDPY-SECBINFHSA-N 0 0 185.223 0.466 10 0 ACAERN CO[C@@H](CN(C)N)C(C)C 258619892 573286855 /nfs/dbraw/zinc/28/68/55/573286855.db2.gz WOBLCAJXEGQMJE-ZETCQYMHSA-N 0 0 146.234 0.463 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@]12CCSC2 86191239 573286871 /nfs/dbraw/zinc/28/68/71/573286871.db2.gz SFBQTPRSHFKLDQ-RCOVLWMOSA-N 0 0 199.275 0.792 10 0 ACAERN CC(=O)Cc1coc(CCO)n1 257994697 573286875 /nfs/dbraw/zinc/28/68/75/573286875.db2.gz LTWXBSWZAKWHIC-UHFFFAOYSA-N 0 0 169.180 0.341 10 0 ACAERN C/C=C\C[C@@H](N)C(=O)OC 211860044 573286878 /nfs/dbraw/zinc/28/68/78/573286878.db2.gz KWXSKNMYRRUMDX-KGJQDRRLSA-N 0 0 143.186 0.453 10 0 ACAERN C[C@@H]1CC(=O)C[C@H](c2cncn2C)N1 74248099 573286896 /nfs/dbraw/zinc/28/68/96/573286896.db2.gz ZENITDOYHVPANP-VXNVDRBHSA-N 0 0 193.250 0.802 10 0 ACAERN CO[C@@H](O)C(C)(C)C 116447098 573286953 /nfs/dbraw/zinc/28/69/53/573286953.db2.gz KNPFXPRPWMXFRQ-RXMQYKEDSA-N 0 0 118.176 0.997 10 0 ACAERN Cc1coc([C@@H]2CNC(=O)[C@H](C)N2)c1 74246749 573287002 /nfs/dbraw/zinc/28/70/02/573287002.db2.gz LHXFCADJXWGRRP-YUMQZZPRSA-N 0 0 194.234 0.737 10 0 ACAERN COC(=O)[C@@H]1CCCn2c(C)nnc21 238334981 573287024 /nfs/dbraw/zinc/28/70/24/573287024.db2.gz MFPNXBLQTFTQKI-SSDOTTSWSA-N 0 0 195.222 0.637 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@@]12CCSC2 86191235 573287054 /nfs/dbraw/zinc/28/70/54/573287054.db2.gz SFBQTPRSHFKLDQ-IMTBSYHQSA-N 0 0 199.275 0.792 10 0 ACAERN C/C=C\C[C@H](N)C(=O)OC 211859972 573287061 /nfs/dbraw/zinc/28/70/61/573287061.db2.gz KWXSKNMYRRUMDX-SYDCGGLASA-N 0 0 143.186 0.453 10 0 ACAERN O=c1nc([C@H]2CCSC2)o[nH]1 257994692 573287069 /nfs/dbraw/zinc/28/70/69/573287069.db2.gz LTWVAASZBQVLFO-BYPYZUCNSA-N 0 0 172.209 0.996 10 0 ACAERN O=C(C1CCCC1)C1(CO)COC1 259066920 573287080 /nfs/dbraw/zinc/28/70/80/573287080.db2.gz GNSVVKMSYHNUGB-UHFFFAOYSA-N 0 0 184.235 0.755 10 0 ACAERN Cn1cnc([C@H](O)c2cnccn2)c1 236105010 573287114 /nfs/dbraw/zinc/28/71/14/573287114.db2.gz XLCHVLSTIXFSGH-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ccc([C@@H](NN)[C@H]2CC2(C)C)n1 236106692 573287131 /nfs/dbraw/zinc/28/71/31/573287131.db2.gz KIKFGRPQZBZRAO-APPZFPTMSA-N 0 0 194.282 0.971 10 0 ACAERN COC(=O)c1cncc(NC(C)=O)n1 238334208 573287133 /nfs/dbraw/zinc/28/71/33/573287133.db2.gz SHNDDVJQFVKHEC-UHFFFAOYSA-N 0 0 195.178 0.222 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2cn(C)cn2)N1 74248078 573287134 /nfs/dbraw/zinc/28/71/34/573287134.db2.gz VNIAFYPQRHTUCQ-CBAPKCEASA-N 0 0 193.250 0.802 10 0 ACAERN COC(=O)c1c[nH]c(=O)n1C(C)C 238334885 573287144 /nfs/dbraw/zinc/28/71/44/573287144.db2.gz JIXONKJIZGUEKE-UHFFFAOYSA-N 0 0 184.195 0.544 10 0 ACAERN C[C@@H]([NH2+]C[C@H](O)C(=O)[O-])c1ccco1 308534887 573287155 /nfs/dbraw/zinc/28/71/55/573287155.db2.gz RNKAIBYANNNLOD-RQJHMYQMSA-N 0 0 199.206 0.376 10 0 ACAERN CCC(=O)OC[C@]1(C)CNC(=O)C1 393581348 573287187 /nfs/dbraw/zinc/28/71/87/573287187.db2.gz IJNQDAKLPJCDPY-VIFPVBQESA-N 0 0 185.223 0.466 10 0 ACAERN Cn1ccc([C@H](NN)[C@H]2CC2(C)C)n1 236111208 573287209 /nfs/dbraw/zinc/28/72/09/573287209.db2.gz KIKFGRPQZBZRAO-VXNVDRBHSA-N 0 0 194.282 0.971 10 0 ACAERN Cc1nn(C)c(C)c1-c1nc(N)no1 74248419 573287340 /nfs/dbraw/zinc/28/73/40/573287340.db2.gz MZPVKMKFGDNBRQ-UHFFFAOYSA-N 0 0 193.210 0.669 10 0 ACAERN COc1c(C)cc(C)cc1[C@@H](N)NN 259403015 573287345 /nfs/dbraw/zinc/28/73/45/573287345.db2.gz LWMIUCSWLUMBFG-JTQLQIEISA-N 0 0 195.266 0.733 10 0 ACAERN Cc1ccc([C@@H]2CNC(=O)[C@H](C)N2)o1 74246755 573287374 /nfs/dbraw/zinc/28/73/74/573287374.db2.gz QPXDWYZEYFYCTJ-YUMQZZPRSA-N 0 0 194.234 0.737 10 0 ACAERN CC[C@@H](NOC)C(=O)OC 106003427 573287404 /nfs/dbraw/zinc/28/74/04/573287404.db2.gz RNEXUAQPHKTPNN-RXMQYKEDSA-N 0 0 147.174 0.089 10 0 ACAERN COc1cccc([C@@H](NN)N(C)C)c1 259067141 573287443 /nfs/dbraw/zinc/28/74/43/573287443.db2.gz DGLKRZHCGDMXNJ-JTQLQIEISA-N 0 0 195.266 0.719 10 0 ACAERN C[NH+]1CCC2(CC1)CO[C@H](C(=O)[O-])C2 238334828 573287473 /nfs/dbraw/zinc/28/74/73/573287473.db2.gz SEVAWLPXFUXPCE-QMMMGPOBSA-N 0 0 199.250 0.572 10 0 ACAERN Cn1ccc([C@H](NN)[C@@H]2CC2(C)C)n1 236111142 573287475 /nfs/dbraw/zinc/28/74/75/573287475.db2.gz KIKFGRPQZBZRAO-IONNQARKSA-N 0 0 194.282 0.971 10 0 ACAERN CC[C@H]1N[C@H](c2ccc[nH]2)CNC1=O 74248021 573287479 /nfs/dbraw/zinc/28/74/79/573287479.db2.gz GLHNEPNBYOQQFP-APPZFPTMSA-N 0 0 193.250 0.554 10 0 ACAERN C[C@@H]([NH2+]C[C@@H](O)C(=O)[O-])c1ccco1 308534885 573287506 /nfs/dbraw/zinc/28/75/06/573287506.db2.gz RNKAIBYANNNLOD-RNFRBKRXSA-N 0 0 199.206 0.376 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@]12CCOC2 86190821 573287518 /nfs/dbraw/zinc/28/75/18/573287518.db2.gz OOAPPSQNHRSWET-MUWHJKNJSA-N 0 0 183.207 0.076 10 0 ACAERN C[C@H]1C(=O)NC(=O)CC12CCOCC2 86191274 573287530 /nfs/dbraw/zinc/28/75/30/573287530.db2.gz ZITPURGHONAWDZ-ZETCQYMHSA-N 0 0 197.234 0.466 10 0 ACAERN O=c1nc([C@@H]2CCSC2)o[nH]1 257994695 573287534 /nfs/dbraw/zinc/28/75/34/573287534.db2.gz LTWVAASZBQVLFO-SCSAIBSYSA-N 0 0 172.209 0.996 10 0 ACAERN COC[C@]1(C)CC(=O)NC(=O)[C@@H]1C 86191094 573287539 /nfs/dbraw/zinc/28/75/39/573287539.db2.gz SXNJFKZJDQQNOS-RCOVLWMOSA-N 0 0 185.223 0.322 10 0 ACAERN CN(C)Cc1noc(Cl)n1 238334222 573287582 /nfs/dbraw/zinc/28/75/82/573287582.db2.gz LNSVYJOYQLLFRU-UHFFFAOYSA-N 0 0 161.592 0.785 10 0 ACAERN Oc1ccc2c(c1)OC[C@@H](O)C2 258490413 573287616 /nfs/dbraw/zinc/28/76/16/573287616.db2.gz KCZYTFBLZYIDHI-QMMMGPOBSA-N 0 0 166.176 0.688 10 0 ACAERN Cc1c[nH]nc1-c1noc([C@@H](C)N)n1 74248459 573287627 /nfs/dbraw/zinc/28/76/27/573287627.db2.gz OVHIYXJJEUNWQL-RXMQYKEDSA-N 0 0 193.210 0.788 10 0 ACAERN C[C@@H]1CC(=O)C[C@H](c2nccn2C)N1 74248091 573287657 /nfs/dbraw/zinc/28/76/57/573287657.db2.gz JUFLHKWHZUIZPX-VXNVDRBHSA-N 0 0 193.250 0.802 10 0 ACAERN Nc1nn2c3c1CCCN3CCC2 257994837 573287664 /nfs/dbraw/zinc/28/76/64/573287664.db2.gz LANVZERDDOGOCG-UHFFFAOYSA-N 0 0 178.239 0.622 10 0 ACAERN Cc1nc(C)c([C@H]2CNCCC2=O)o1 74246626 573287674 /nfs/dbraw/zinc/28/76/74/573287674.db2.gz FXWPHETXBDUDTD-QMMMGPOBSA-N 0 0 194.234 0.937 10 0 ACAERN COC(=O)[C@@H]1CCCCN1C(N)=O 105994463 573287690 /nfs/dbraw/zinc/28/76/90/573287690.db2.gz DWSQAIRZDIRDLE-LURJTMIESA-N 0 0 186.211 0.093 10 0 ACAERN CC[C@@]1(COC)CC(=O)NC(=O)[C@@H]1C 86190918 573287723 /nfs/dbraw/zinc/28/77/23/573287723.db2.gz ONRFXDOZJOUZMS-XVKPBYJWSA-N 0 0 199.250 0.712 10 0 ACAERN CCc1nc(C(=O)[O-])c(C[NH3+])s1 258278167 573287728 /nfs/dbraw/zinc/28/77/28/573287728.db2.gz RICBIYVPHKVNDZ-UHFFFAOYSA-N 0 0 186.236 0.862 10 0 ACAERN CO/C=C1/NC(=O)C(C)=C1C 238334586 573287760 /nfs/dbraw/zinc/28/77/60/573287760.db2.gz IRFZUMGUZADXOE-QPJJXVBHSA-N 0 0 153.181 0.940 10 0 ACAERN Cn1cnc([C@H](NN)c2ccoc2)c1 236103392 573287779 /nfs/dbraw/zinc/28/77/79/573287779.db2.gz XAFINVUSZORUDQ-SECBINFHSA-N 0 0 192.222 0.566 10 0 ACAERN O=Cc1c[nH]cc1CN1CCOCC1 74246703 573287794 /nfs/dbraw/zinc/28/77/94/573287794.db2.gz KMZBOVSAHXQTKB-UHFFFAOYSA-N 0 0 194.234 0.659 10 0 ACAERN COCC[C@]1(C)CC(=O)NC(=O)[C@H]1C 86191036 573287816 /nfs/dbraw/zinc/28/78/16/573287816.db2.gz HZEYXUTUOQESNZ-GMSGAONNSA-N 0 0 199.250 0.712 10 0 ACAERN O=C1C[C@@H]2COCC[C@@H]2O1 258620058 573287818 /nfs/dbraw/zinc/28/78/18/573287818.db2.gz WOVCFIKLFLSCDM-RITPCOANSA-N 0 0 142.154 0.338 10 0 ACAERN CN(C)c1cccc(NCC(N)=O)c1 105898642 573287852 /nfs/dbraw/zinc/28/78/52/573287852.db2.gz SJLPCCBMQXUTQG-UHFFFAOYSA-N 0 0 193.250 0.650 10 0 ACAERN NC(=O)NCCNc1ccccc1N 123971894 573287853 /nfs/dbraw/zinc/28/78/53/573287853.db2.gz PDQAGYVGVRKXLG-UHFFFAOYSA-N 0 0 194.238 0.349 10 0 ACAERN Cc1noc(C)c1[C@@H]1CNCCC1=O 74246621 573287858 /nfs/dbraw/zinc/28/78/58/573287858.db2.gz OHRFHPHCKIBLDV-MRVPVSSYSA-N 0 0 194.234 0.937 10 0 ACAERN CCc1cc(N)nc(OC)n1 238333920 573287865 /nfs/dbraw/zinc/28/78/65/573287865.db2.gz VABPXMUDJJVLCO-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN O=c1ccncn1Cc1ccco1 123972979 573287872 /nfs/dbraw/zinc/28/78/72/573287872.db2.gz ULVKPCLMKFWUMP-UHFFFAOYSA-N 0 0 176.175 0.885 10 0 ACAERN C[C@H]([NH2+]C[C@H](O)C(=O)[O-])c1ccco1 308534881 573287890 /nfs/dbraw/zinc/28/78/90/573287890.db2.gz RNKAIBYANNNLOD-BQBZGAKWSA-N 0 0 199.206 0.376 10 0 ACAERN Cc1nc([C@@H]2CNCCC2=O)oc1C 74246623 573287892 /nfs/dbraw/zinc/28/78/92/573287892.db2.gz PGACVEMNSDECIP-MRVPVSSYSA-N 0 0 194.234 0.937 10 0 ACAERN CCC(=O)N1CC[C@H](n2ccnn2)C1 585321629 573287903 /nfs/dbraw/zinc/28/79/03/573287903.db2.gz YZLAYWQZDJZWGB-QMMMGPOBSA-N 0 0 194.238 0.462 10 0 ACAERN CCn1[n-]c(C)c(CC[NH3+])c1=O 105931074 573287924 /nfs/dbraw/zinc/28/79/24/573287924.db2.gz QNYVFMZIKIUEEG-ZETCQYMHSA-N 0 0 169.228 0.189 10 0 ACAERN COC(=O)[C@@H]1CCC[C@@H]1NC#N 238334096 573289513 /nfs/dbraw/zinc/28/95/13/573289513.db2.gz MLUUJYYQQWXOBF-RQJHMYQMSA-N 0 0 168.196 0.399 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2cn(C)cn2)N1 74248076 573289525 /nfs/dbraw/zinc/28/95/25/573289525.db2.gz VNIAFYPQRHTUCQ-IONNQARKSA-N 0 0 193.250 0.802 10 0 ACAERN Cn1cnc([C@H](O)c2cnn(C)c2)c1 236105031 573288515 /nfs/dbraw/zinc/28/85/15/573288515.db2.gz JYEVUOJAVVJQJO-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1cc(CC(=O)C2CCC2)nn1 236105406 573288524 /nfs/dbraw/zinc/28/85/24/573288524.db2.gz GMVWDIAFCKYPSM-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN CC(=O)N1CC[C@H](n2ccnn2)C1 585321623 573288525 /nfs/dbraw/zinc/28/85/25/573288525.db2.gz YVTUEZBDKMKMTP-QMMMGPOBSA-N 0 0 180.211 0.071 10 0 ACAERN COC(=O)[C@@H]1CCC[C@H]1NC#N 238334639 573288551 /nfs/dbraw/zinc/28/85/51/573288551.db2.gz MLUUJYYQQWXOBF-RNFRBKRXSA-N 0 0 168.196 0.399 10 0 ACAERN Cn1cnc([C@H](N)c2nccn2C)c1 236102745 573288556 /nfs/dbraw/zinc/28/85/56/573288556.db2.gz HKFCMZNFQSJNRD-QMMMGPOBSA-N 0 0 191.238 0.202 10 0 ACAERN Cn1cnc(C(=O)c2cncnc2)c1 236109925 573288574 /nfs/dbraw/zinc/28/85/74/573288574.db2.gz DNPIPAIVYNHIBG-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN COCc1nn(C)cc1CO 238333340 573288587 /nfs/dbraw/zinc/28/85/87/573288587.db2.gz RCXRGAPKAXAEFL-UHFFFAOYSA-N 0 0 156.185 0.059 10 0 ACAERN Cn1cnc(C(=O)c2cnccn2)c1 236109911 573288591 /nfs/dbraw/zinc/28/85/91/573288591.db2.gz ZNQRHEKTQGZMEY-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN CCC1([C@@H](O)[C@H]([NH3+])C(=O)[O-])CCC1 686127832 573288592 /nfs/dbraw/zinc/28/85/92/573288592.db2.gz XVELRFPMQNTTMD-BQBZGAKWSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@H]1C1CC1 86190986 573288608 /nfs/dbraw/zinc/28/86/08/573288608.db2.gz DQZPQAPQXJJSTI-CAHLUQPWSA-N 0 0 167.208 0.695 10 0 ACAERN Cc1noc(C)c1[C@H]1CNCCC1=O 74246622 573288634 /nfs/dbraw/zinc/28/86/34/573288634.db2.gz OHRFHPHCKIBLDV-QMMMGPOBSA-N 0 0 194.234 0.937 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2cn(C)cn2)N1 74248077 573288656 /nfs/dbraw/zinc/28/86/56/573288656.db2.gz VNIAFYPQRHTUCQ-APPZFPTMSA-N 0 0 193.250 0.802 10 0 ACAERN CC(=O)[C@]1(C)C[C@@H](C)OC1=O 197020584 573289546 /nfs/dbraw/zinc/28/95/46/573289546.db2.gz BRSXHJDPQNWLLO-XRGYYRRGSA-N 0 0 156.181 0.917 10 0 ACAERN CN1C(=S)NC(C)(C)[C@]1(C)O 238324563 573289553 /nfs/dbraw/zinc/28/95/53/573289553.db2.gz FXFSAFMLABNQLQ-ZETCQYMHSA-N 0 0 174.269 0.293 10 0 ACAERN CCCS(=O)(=O)CC(C)(C)CO 259069496 573288715 /nfs/dbraw/zinc/28/87/15/573288715.db2.gz NGTQBSTUPSIDHU-UHFFFAOYSA-N 0 0 194.296 0.830 10 0 ACAERN CCc1c[nH]c(C2(CO)CC2)n1 259068062 573288717 /nfs/dbraw/zinc/28/87/17/573288717.db2.gz KKJGBUGKYDHSCA-UHFFFAOYSA-N 0 0 166.224 0.996 10 0 ACAERN Cn1cnc([C@H](O)c2ccn(C)n2)c1 236104922 573288728 /nfs/dbraw/zinc/28/87/28/573288728.db2.gz QDQBNKYQGQLOPT-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1cc(CC(=O)[C@@H]2CC2(C)C)nn1 236107670 573288753 /nfs/dbraw/zinc/28/87/53/573288753.db2.gz YXSHIOFFPGLTLE-QMMMGPOBSA-N 0 0 193.250 0.973 10 0 ACAERN O=C(COc1ncccn1)NC1CC1 585207350 573288761 /nfs/dbraw/zinc/28/87/61/573288761.db2.gz RXZJQDAZVLEDIB-UHFFFAOYSA-N 0 0 193.206 0.134 10 0 ACAERN CN[C@H]1CCNCC1(F)F 238333871 573288797 /nfs/dbraw/zinc/28/87/97/573288797.db2.gz SUDTXEUYOBGYEY-YFKPBYRVSA-N 0 0 150.172 0.203 10 0 ACAERN CCC1([C@H](O)[C@@H]([NH3+])C(=O)[O-])CCC1 686127839 573288814 /nfs/dbraw/zinc/28/88/14/573288814.db2.gz XVELRFPMQNTTMD-RNFRBKRXSA-N 0 0 187.239 0.340 10 0 ACAERN Cc1ccc([C@H]2CNC(=O)[C@H](C)N2)o1 74246756 573288828 /nfs/dbraw/zinc/28/88/28/573288828.db2.gz QPXDWYZEYFYCTJ-JGVFFNPUSA-N 0 0 194.234 0.737 10 0 ACAERN CCOC(=O)Cc1nc(C)cn1C 259406028 573288841 /nfs/dbraw/zinc/28/88/41/573288841.db2.gz HHPPTUZXMZGNGC-UHFFFAOYSA-N 0 0 182.223 0.834 10 0 ACAERN CC[C@H]1N[C@@H](c2ccc[nH]2)CNC1=O 74248019 573288861 /nfs/dbraw/zinc/28/88/61/573288861.db2.gz GLHNEPNBYOQQFP-VXNVDRBHSA-N 0 0 193.250 0.554 10 0 ACAERN Cn1cnc([C@H](O)c2ccnn2C)c1 236104943 573288890 /nfs/dbraw/zinc/28/88/90/573288890.db2.gz WUZPOVDXFXJZSV-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN Cc1cocc1[C@@H]1CNC(=O)[C@H](C)N1 74246753 573288917 /nfs/dbraw/zinc/28/89/17/573288917.db2.gz YLBGXVZJYRUPSO-CBAPKCEASA-N 0 0 194.234 0.737 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@@]12CCCOC2 86191326 573288950 /nfs/dbraw/zinc/28/89/50/573288950.db2.gz WQCXEYZDJWSKQF-GMSGAONNSA-N 0 0 197.234 0.466 10 0 ACAERN C=C(C)[C@@H]([NH2+]CCN(C)C)C(=O)[O-] 158907627 573288967 /nfs/dbraw/zinc/28/89/67/573288967.db2.gz UVUSFNJFVHVYDQ-MRVPVSSYSA-N 0 0 186.255 0.167 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2nccn2C)N1 74248093 573288983 /nfs/dbraw/zinc/28/89/83/573288983.db2.gz JUFLHKWHZUIZPX-APPZFPTMSA-N 0 0 193.250 0.802 10 0 ACAERN Cc1cc([C@H]([NH3+])C(=O)[O-])c(F)cc1O 258277717 573289005 /nfs/dbraw/zinc/28/90/05/573289005.db2.gz ZUJZOWRIRPJXJH-QMMMGPOBSA-N 0 0 199.181 0.924 10 0 ACAERN CCC(=O)N1CC[C@@H](n2ccnn2)C1 585321628 573289018 /nfs/dbraw/zinc/28/90/18/573289018.db2.gz YZLAYWQZDJZWGB-MRVPVSSYSA-N 0 0 194.238 0.462 10 0 ACAERN COC(=O)[C@@]12CC[C@H](O)[C@@H](CC1)C2=O 238324556 573289021 /nfs/dbraw/zinc/28/90/21/573289021.db2.gz ULZSLBYYDBAJLO-MATHAZKKSA-N 0 0 198.218 0.280 10 0 ACAERN CC[C@@H]1CN(C)NC(=O)O1 258620103 573289044 /nfs/dbraw/zinc/28/90/44/573289044.db2.gz WPJMLTZRDAIEBP-RXMQYKEDSA-N 0 0 144.174 0.352 10 0 ACAERN Cc1nc(C)c([C@@H]2CNCCC2=O)o1 74246625 573289562 /nfs/dbraw/zinc/28/95/62/573289562.db2.gz FXWPHETXBDUDTD-MRVPVSSYSA-N 0 0 194.234 0.937 10 0 ACAERN CC(=O)[C@]1(C)C[C@H](C)OC1=O 197020593 573289082 /nfs/dbraw/zinc/28/90/82/573289082.db2.gz BRSXHJDPQNWLLO-XNCJUZBTSA-N 0 0 156.181 0.917 10 0 ACAERN CN1CC(=O)N=C1c1cnn(C)c1 236102386 573289566 /nfs/dbraw/zinc/28/95/66/573289566.db2.gz PECWANZNCFEDKZ-UHFFFAOYSA-N 0 0 178.195 0.526 10 0 ACAERN CC(C)NC(=O)COc1ncccn1 585207211 573289591 /nfs/dbraw/zinc/28/95/91/573289591.db2.gz IMYWXMHBZBRQFA-UHFFFAOYSA-N 0 0 195.222 0.380 10 0 ACAERN C=C(C)[C@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 158898816 573289155 /nfs/dbraw/zinc/28/91/55/573289155.db2.gz PCJCTIJDDBWHHQ-IUCAKERBSA-N 0 0 199.250 0.784 10 0 ACAERN Cn1cc(CC(=O)C2(C)CC2)nn1 236104833 573289161 /nfs/dbraw/zinc/28/91/61/573289161.db2.gz DRWMJTCLWONYAH-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@]12CCCOC2 86191333 573289207 /nfs/dbraw/zinc/28/92/07/573289207.db2.gz WQCXEYZDJWSKQF-XVKPBYJWSA-N 0 0 197.234 0.466 10 0 ACAERN CC[C@H](O)C1=NC(C)=S=C1 642830455 573289218 /nfs/dbraw/zinc/28/92/18/573289218.db2.gz HXYUDMWUKOWUDJ-ZETCQYMHSA-N 0 0 157.238 0.529 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@]12CCSC2 86191236 573289230 /nfs/dbraw/zinc/28/92/30/573289230.db2.gz SFBQTPRSHFKLDQ-MUWHJKNJSA-N 0 0 199.275 0.792 10 0 ACAERN Cc1nc([C@H]2CNCCC2=O)c(C)o1 74246620 573289255 /nfs/dbraw/zinc/28/92/55/573289255.db2.gz MUHRCEOZFJLYHU-QMMMGPOBSA-N 0 0 194.234 0.937 10 0 ACAERN COC(=O)c1c[nH]cc(F)c1=O 238334048 573289289 /nfs/dbraw/zinc/28/92/89/573289289.db2.gz KSUXVNBIZNFNFQ-UHFFFAOYSA-N 0 0 171.127 0.713 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2nccn2C)N1 74248092 573289321 /nfs/dbraw/zinc/28/93/21/573289321.db2.gz JUFLHKWHZUIZPX-IONNQARKSA-N 0 0 193.250 0.802 10 0 ACAERN Cn1cnc([C@H](N)c2cncnc2)c1 236102698 573289336 /nfs/dbraw/zinc/28/93/36/573289336.db2.gz NUHDOUKYYNOBDW-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN CO/C=C/[C@@H]1OC(C)(C)OC[C@@H]1O 238333423 573289343 /nfs/dbraw/zinc/28/93/43/573289343.db2.gz AEZFMNMQORZYQB-VEVSIANRSA-N 0 0 188.223 0.659 10 0 ACAERN C[C@H](CC(=O)[O-])C[NH+]1CCC1 259069922 573289368 /nfs/dbraw/zinc/28/93/68/573289368.db2.gz BXVLRMQAVWDWAX-SSDOTTSWSA-N 0 0 157.213 0.803 10 0 ACAERN C[C@@H]1C(=O)NC(=O)CC12CCOCC2 86191271 573289382 /nfs/dbraw/zinc/28/93/82/573289382.db2.gz ZITPURGHONAWDZ-SSDOTTSWSA-N 0 0 197.234 0.466 10 0 ACAERN CC(C)C[C@@H]1CNNC(=O)O1 258490428 573289395 /nfs/dbraw/zinc/28/93/95/573289395.db2.gz KDWGOSSZMXHDJZ-ZCFIWIBFSA-N 0 0 158.201 0.646 10 0 ACAERN O=Cc1c[nH]c(CN2CCOCC2)c1 74246705 573289414 /nfs/dbraw/zinc/28/94/14/573289414.db2.gz SNQXGCQQURXRDU-UHFFFAOYSA-N 0 0 194.234 0.659 10 0 ACAERN CC[C@H]1N[C@H](c2cc[nH]c2)CNC1=O 74248027 573289422 /nfs/dbraw/zinc/28/94/22/573289422.db2.gz NQHMECLOGGOUCT-BDAKNGLRSA-N 0 0 193.250 0.554 10 0 ACAERN COCC[C@@]1(C)CC(=O)NC(=O)[C@H]1C 86191039 573289452 /nfs/dbraw/zinc/28/94/52/573289452.db2.gz HZEYXUTUOQESNZ-XCBNKYQSSA-N 0 0 199.250 0.712 10 0 ACAERN C=CC[NH2+][C@@H](C(=C)C)C(=O)[O-] 158915838 573289463 /nfs/dbraw/zinc/28/94/63/573289463.db2.gz CHEORIZURCYFJZ-ZETCQYMHSA-N 0 0 155.197 0.791 10 0 ACAERN CNC(=O)C[C@H]1CC=C[C@H]1O 238334533 573289465 /nfs/dbraw/zinc/28/94/65/573289465.db2.gz KILVPSDXEATVNG-RNFRBKRXSA-N 0 0 155.197 0.060 10 0 ACAERN C[C@@H]1N[C@H](c2cccn2C)CNC1=O 74248024 573289467 /nfs/dbraw/zinc/28/94/67/573289467.db2.gz GHBJCFNYJFCRCW-YUMQZZPRSA-N 0 0 193.250 0.174 10 0 ACAERN Cn1cnc([C@H](N)c2cnccn2)c1 236102685 573290499 /nfs/dbraw/zinc/29/04/99/573290499.db2.gz UJCZBMICJDIUOM-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N[C@@H](C)C(C)=O 689883145 573290288 /nfs/dbraw/zinc/29/02/88/573290288.db2.gz FEPLCEXLZPEOMK-UIISKDMLSA-N 0 0 185.223 0.115 10 0 ACAERN Cn1cc([C@@H](O)CC2OCCO2)cn1 236110937 573290300 /nfs/dbraw/zinc/29/03/00/573290300.db2.gz YOCGFGOFJSIXKW-QMMMGPOBSA-N 0 0 198.222 0.217 10 0 ACAERN Cc1coc([C@H]2CNC(=O)[C@H](C)N2)c1 74246750 573290335 /nfs/dbraw/zinc/29/03/35/573290335.db2.gz LHXFCADJXWGRRP-JGVFFNPUSA-N 0 0 194.234 0.737 10 0 ACAERN O=CNCc1cccs1 77871661 573290338 /nfs/dbraw/zinc/29/03/38/573290338.db2.gz BWXPQSDMOFLNKO-UHFFFAOYSA-N 0 0 141.195 0.994 10 0 ACAERN COc1cc(CON)cc(O)c1OC 257994977 573290375 /nfs/dbraw/zinc/29/03/75/573290375.db2.gz BNGUBHQMXNQFHY-UHFFFAOYSA-N 0 0 199.206 0.800 10 0 ACAERN Cn1ccc([C@@H](O)[C@@H](O)C2CC2)n1 236107855 573290392 /nfs/dbraw/zinc/29/03/92/573290392.db2.gz UMMLWOGEKOEMJL-DTWKUNHWSA-N 0 0 182.223 0.224 10 0 ACAERN Nc1ccncc1C[C@@H]([NH3+])CC(=O)[O-] 238639217 573290406 /nfs/dbraw/zinc/29/04/06/573290406.db2.gz AGZVZFIHWXOOAZ-SSDOTTSWSA-N 0 0 195.222 0.008 10 0 ACAERN COC(=O)c1ccnn2c(C)nnc12 238325232 573291415 /nfs/dbraw/zinc/29/14/15/573291415.db2.gz MYDULMNRRVIEJC-UHFFFAOYSA-N 0 0 192.178 0.219 10 0 ACAERN CONC(=O)NC(C)C 116528733 573290985 /nfs/dbraw/zinc/29/09/85/573290985.db2.gz WTBAAHFPHKKCJI-UHFFFAOYSA-N 0 0 132.163 0.255 10 0 ACAERN CN[C@H](NN)c1cc(F)ccc1F 259071681 573290988 /nfs/dbraw/zinc/29/09/88/573290988.db2.gz BXRUXIOXHNXRRK-MRVPVSSYSA-N 0 0 187.193 0.646 10 0 ACAERN C[C@@]1(c2nc(CN)no2)CCSC1 257993841 573291016 /nfs/dbraw/zinc/29/10/16/573291016.db2.gz FPYZYFCRFOYFMD-MRVPVSSYSA-N 0 0 199.279 0.923 10 0 ACAERN CNc1cc(=O)n(C)c(=S)n1C 238325209 573291058 /nfs/dbraw/zinc/29/10/58/573291058.db2.gz DISOLUBIAFTKMR-UHFFFAOYSA-N 0 0 185.252 0.495 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(O)c(C)c1 238325386 573291066 /nfs/dbraw/zinc/29/10/66/573291066.db2.gz BQOLQIALUPNAOW-VIFPVBQESA-N 0 0 196.202 0.907 10 0 ACAERN NC1=CNC(=O)CCC1=O 106166843 573291071 /nfs/dbraw/zinc/29/10/71/573291071.db2.gz BEWYEEHEXZVQCZ-UHFFFAOYSA-N 0 0 140.142 0.231 10 0 ACAERN O=c1cc([C@H]2CCC[NH2+]2)[n-]o1 106168263 573291087 /nfs/dbraw/zinc/29/10/87/573291087.db2.gz LWWSUPSPNGDSTL-RXMQYKEDSA-N 0 0 154.169 0.392 10 0 ACAERN CC[C@@H]1C(=O)NC(=O)C[C@]1(C)COC 86191982 573291103 /nfs/dbraw/zinc/29/11/03/573291103.db2.gz VEZUPPWRVIBCFH-GMSGAONNSA-N 0 0 199.250 0.712 10 0 ACAERN CC[C@H]1C(=O)NC(=O)C[C@]12CCOC2 86191909 573291130 /nfs/dbraw/zinc/29/11/30/573291130.db2.gz CGTBBFMZIOHMJZ-XVKPBYJWSA-N 0 0 197.234 0.466 10 0 ACAERN COC(=O)[C@H]1CCC[C@@H]1NC#N 238325152 573291131 /nfs/dbraw/zinc/29/11/31/573291131.db2.gz MLUUJYYQQWXOBF-BQBZGAKWSA-N 0 0 168.196 0.399 10 0 ACAERN CCCOCC(=O)Cc1cnn(C)n1 308533939 573291166 /nfs/dbraw/zinc/29/11/66/573291166.db2.gz RKICMGSOLMEXSQ-UHFFFAOYSA-N 0 0 197.238 0.353 10 0 ACAERN CC[C@H]1C(=O)NC(=O)C[C@]1(C)COC 86191983 573291236 /nfs/dbraw/zinc/29/12/36/573291236.db2.gz VEZUPPWRVIBCFH-OIBJUYFYSA-N 0 0 199.250 0.712 10 0 ACAERN CCCC[C@@H]1N[C@H](CC)C(=O)NC1=O 308541611 573291250 /nfs/dbraw/zinc/29/12/50/573291250.db2.gz UKYIOZJTSDPCQR-SFYZADRCSA-N 0 0 198.266 0.570 10 0 ACAERN Cc1cc(-c2nc([C@@H](C)O)no2)n[nH]1 716691226 573291266 /nfs/dbraw/zinc/29/12/66/573291266.db2.gz FXCLYKXIFYWIMN-RXMQYKEDSA-N 0 0 194.194 0.821 10 0 ACAERN Nc1ccc(C(=O)NCCCF)nn1 308534548 573291379 /nfs/dbraw/zinc/29/13/79/573291379.db2.gz KZSQXGFVBVKLDG-UHFFFAOYSA-N 0 0 198.201 0.148 10 0 ACAERN Cc1cc(N(C)C)nc2[nH]nc(N)c12 238324958 573291286 /nfs/dbraw/zinc/29/12/86/573291286.db2.gz XSCKIBLGDCAQJO-UHFFFAOYSA-N 0 0 191.238 0.915 10 0 ACAERN CCCC[C@H]1N[C@@H](CC)C(=O)NC1=O 308541609 573291335 /nfs/dbraw/zinc/29/13/35/573291335.db2.gz UKYIOZJTSDPCQR-JGVFFNPUSA-N 0 0 198.266 0.570 10 0 ACAERN CNOc1ccc(O)cc1 257998297 573292180 /nfs/dbraw/zinc/29/21/80/573292180.db2.gz PYWJXHJGJKVAFZ-UHFFFAOYSA-N 0 0 139.154 0.905 10 0 ACAERN COc1cc2ncoc(=O)c2cc1O 116493583 573292098 /nfs/dbraw/zinc/29/20/98/573292098.db2.gz SFLGLWOYUBGHDV-UHFFFAOYSA-N 0 0 193.158 0.902 10 0 ACAERN COC(=O)N1C(=O)NC(=C(C)C)C1=O 238324828 573292151 /nfs/dbraw/zinc/29/21/51/573292151.db2.gz JLJLQOVRICPRJO-UHFFFAOYSA-N 0 0 198.178 0.599 10 0 ACAERN CNC(=O)CCNC(=S)SC 238325544 573292204 /nfs/dbraw/zinc/29/22/04/573292204.db2.gz HFHQHLCRJOQLJA-UHFFFAOYSA-N 0 0 192.309 0.360 10 0 ACAERN CN1c2ccccc2N(C)C1O 238325744 573292241 /nfs/dbraw/zinc/29/22/41/573292241.db2.gz FWIMDJJOWNNGFZ-UHFFFAOYSA-N 0 0 164.208 0.849 10 0 ACAERN CC1=NN(C)[C@@](C)(CC(N)=O)C1 238325622 573292249 /nfs/dbraw/zinc/29/22/49/573292249.db2.gz SNIJZFMYVMGYLU-MRVPVSSYSA-N 0 0 169.228 0.332 10 0 ACAERN Cn1nnc(CC(=O)C2CCC2)n1 236115064 573292262 /nfs/dbraw/zinc/29/22/62/573292262.db2.gz FSQDWXRERJLEEL-UHFFFAOYSA-N 0 0 180.211 0.122 10 0 ACAERN Cn1ccc(-c2cc(N)on2)cc1=O 236113841 573292322 /nfs/dbraw/zinc/29/23/22/573292322.db2.gz ZOYZZPJCVMOBCK-UHFFFAOYSA-N 0 0 191.190 0.623 10 0 ACAERN O=C([O-])c1nc[nH]c1C[NH2+]C1CC1 257996596 573292331 /nfs/dbraw/zinc/29/23/31/573292331.db2.gz YPIKPEGJVYTAJS-UHFFFAOYSA-N 0 0 181.195 0.360 10 0 ACAERN CC1=NN(C)[C@H]2N=C(Cl)C=C(N)[C@@H]12 238325781 573292350 /nfs/dbraw/zinc/29/23/50/573292350.db2.gz WKWNCKXZTFIDFY-HTQZYQBOSA-N 0 0 198.657 0.744 10 0 ACAERN Cn1cc(C[C@@H](O)[C@@H]2CC2(C)C)nn1 236114549 573292353 /nfs/dbraw/zinc/29/23/53/573292353.db2.gz AJWBHPPJHMDPIG-DTWKUNHWSA-N 0 0 195.266 0.765 10 0 ACAERN C[C@H](C[C@@H](C)OCO)OCO 238445636 573292358 /nfs/dbraw/zinc/29/23/58/573292358.db2.gz CZTHYPYOFHLNHQ-RNFRBKRXSA-N 0 0 164.201 0.086 10 0 ACAERN COC[C@@H](C)c1nccc(=O)[nH]1 123987047 573292389 /nfs/dbraw/zinc/29/23/89/573292389.db2.gz QBZBMNDBTVZTGK-ZCFIWIBFSA-N 0 0 168.196 0.520 10 0 ACAERN CNC(=O)[C@H](NC=O)c1ccccc1 238325805 573292483 /nfs/dbraw/zinc/29/24/83/573292483.db2.gz SCOBDGMNLUGUMS-SECBINFHSA-N 0 0 192.218 0.220 10 0 ACAERN CNC(=O)[C@H](N)[C@H](F)c1ccccc1 238325223 573292492 /nfs/dbraw/zinc/29/24/92/573292492.db2.gz RTDNAOFLKYUYBA-RKDXNWHRSA-N 0 0 196.225 0.771 10 0 ACAERN COCC(C)(C)c1cc(=O)[nH]c(N)n1 238325185 573292508 /nfs/dbraw/zinc/29/25/08/573292508.db2.gz BIWHMTZNZKDZEW-UHFFFAOYSA-N 0 0 197.238 0.688 10 0 ACAERN O=Cc1ccccc1[C@@H](O)CO 257996957 573292510 /nfs/dbraw/zinc/29/25/10/573292510.db2.gz LHQLNGDHKAXKJX-VIFPVBQESA-N 0 0 166.176 0.525 10 0 ACAERN Cc1ccn(-c2nc(N)ncc2C)n1 74276001 573292523 /nfs/dbraw/zinc/29/25/23/573292523.db2.gz RDMIUXLKKYRVSE-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cc([C@H]2CC(=O)CCN2)ncn1 74272654 573292559 /nfs/dbraw/zinc/29/25/59/573292559.db2.gz DCAPYUCPDZLZRJ-SNVBAGLBSA-N 0 0 191.234 0.779 10 0 ACAERN CNC(=O)/N=c1/sccn1C 238335341 573292589 /nfs/dbraw/zinc/29/25/89/573292589.db2.gz PWXSIKSTOYGFHN-SOFGYWHQSA-N 0 0 171.225 0.327 10 0 ACAERN C[C@H]1N[C@H](c2ccncc2)CNC1=O 74272753 573292607 /nfs/dbraw/zinc/29/26/07/573292607.db2.gz FVDQXCCUXXSCHQ-APPZFPTMSA-N 0 0 191.234 0.231 10 0 ACAERN CC(C)CNc1nc[nH]c1C(N)=O 106187677 573292634 /nfs/dbraw/zinc/29/26/34/573292634.db2.gz IENAIOBTYMYKKH-UHFFFAOYSA-N 0 0 182.227 0.577 10 0 ACAERN Cn1ccc(-c2nnc(N)o2)cc1=O 236115510 573292651 /nfs/dbraw/zinc/29/26/51/573292651.db2.gz FCPFCFMRBOYCNS-UHFFFAOYSA-N 0 0 192.178 0.018 10 0 ACAERN CC1=NN(C)[C@](C)(CC(N)=O)C1 238325603 573292657 /nfs/dbraw/zinc/29/26/57/573292657.db2.gz SNIJZFMYVMGYLU-QMMMGPOBSA-N 0 0 169.228 0.332 10 0 ACAERN CN1CCOc2cccc(N)c2C1=O 116518258 573292695 /nfs/dbraw/zinc/29/26/95/573292695.db2.gz IWWWMRCQCRIJOR-UHFFFAOYSA-N 0 0 192.218 0.733 10 0 ACAERN Cn1ccnc1C[C@@H]([NH3+])c1ncc[nH]1 74272402 573292728 /nfs/dbraw/zinc/29/27/28/573292728.db2.gz FEBCXLVXJJMIJY-SSDOTTSWSA-N 0 0 191.238 0.386 10 0 ACAERN C=C=C1[C@@H]2CCC(=O)[C@]12C(=O)OC 238325509 573292780 /nfs/dbraw/zinc/29/27/80/573292780.db2.gz RCVSBMZONNGBQB-XVKPBYJWSA-N 0 0 178.187 0.850 10 0 ACAERN Cn1cc(C[C@@H]2CCC[C@H](O)C2)nn1 236118575 573292814 /nfs/dbraw/zinc/29/28/14/573292814.db2.gz KIZUEURQQPRINO-WPRPVWTQSA-N 0 0 195.266 0.909 10 0 ACAERN COCc1ccc(C(=O)NC=O)cc1 238325324 573292835 /nfs/dbraw/zinc/29/28/35/573292835.db2.gz FKFYGWZQEGFLOB-UHFFFAOYSA-N 0 0 193.202 0.719 10 0 ACAERN Nc1[nH]ccc1C(=O)N1CCCC1 257996577 573292879 /nfs/dbraw/zinc/29/28/79/573292879.db2.gz YPBXIDRMNPXBGO-UHFFFAOYSA-N 0 0 179.223 0.833 10 0 ACAERN Cc1cc2c(n1C)CC[C@@H](O)C2=O 106085383 573292890 /nfs/dbraw/zinc/29/28/90/573292890.db2.gz HCKMSZGCPLHDCK-SECBINFHSA-N 0 0 179.219 0.823 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(C)o1 238325356 573292892 /nfs/dbraw/zinc/29/28/92/573292892.db2.gz VFUCWPKAZPTFEB-ZETCQYMHSA-N 0 0 170.164 0.794 10 0 ACAERN C[C@H](O)c1noc([C@@H]2CCCCN2)n1 257998065 573293040 /nfs/dbraw/zinc/29/30/40/573293040.db2.gz LZSSDRWERRZHCU-BQBZGAKWSA-N 0 0 197.238 0.938 10 0 ACAERN Cc1cc(C)n(-c2ncncc2N)n1 74275949 573293071 /nfs/dbraw/zinc/29/30/71/573293071.db2.gz DGMYGIKNCUJMDY-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=c1[nH]c(CCO)nn1C1CCCC1 257995923 573293089 /nfs/dbraw/zinc/29/30/89/573293089.db2.gz FWOVKYDWZBQZML-UHFFFAOYSA-N 0 0 197.238 0.221 10 0 ACAERN CC(C)[N@@H+]1CCSC[C@H]1C(=O)[O-] 74275510 573293118 /nfs/dbraw/zinc/29/31/18/573293118.db2.gz PDUCWZIWGFNJKP-ZETCQYMHSA-N 0 0 189.280 0.897 10 0 ACAERN Cn1cc(CC2(CO)CCC2)nn1 236114199 573293119 /nfs/dbraw/zinc/29/31/19/573293119.db2.gz AYIFCRLWYCRYMI-UHFFFAOYSA-N 0 0 181.239 0.520 10 0 ACAERN CC[C@@H]1C(=O)NC(=O)C[C@@]12CCOC2 86191906 573293137 /nfs/dbraw/zinc/29/31/37/573293137.db2.gz CGTBBFMZIOHMJZ-GMSGAONNSA-N 0 0 197.234 0.466 10 0 ACAERN COC(=O)Nc1nc2cncnc2[nH]1 238325310 573293274 /nfs/dbraw/zinc/29/32/74/573293274.db2.gz PRYRKUAQHPIBQC-UHFFFAOYSA-N 0 0 193.166 0.531 10 0 ACAERN COc1ccc(CCON)c(O)c1 257996677 573293321 /nfs/dbraw/zinc/29/33/21/573293321.db2.gz GBONAVQKRKDJDX-UHFFFAOYSA-N 0 0 183.207 0.834 10 0 ACAERN CONC(=O)c1c(N)cccc1OC 116518007 573293352 /nfs/dbraw/zinc/29/33/52/573293352.db2.gz DMBVFWUZQWADNT-UHFFFAOYSA-N 0 0 196.206 0.569 10 0 ACAERN C[C@H]1N[C@@H](c2ccncc2)CNC1=O 74272748 573293356 /nfs/dbraw/zinc/29/33/56/573293356.db2.gz FVDQXCCUXXSCHQ-VXNVDRBHSA-N 0 0 191.234 0.231 10 0 ACAERN CC(=O)Nc1cn(C)nc1C 116520259 573293373 /nfs/dbraw/zinc/29/33/73/573293373.db2.gz UHYKUTRNLASKGT-UHFFFAOYSA-N 0 0 153.185 0.687 10 0 ACAERN Cn1cc(CC(=O)c2ccoc2)nn1 236112262 573293386 /nfs/dbraw/zinc/29/33/86/573293386.db2.gz JLAXWJCPLGWNGS-UHFFFAOYSA-N 0 0 191.190 0.834 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2ccncn2)N1 74272816 573293420 /nfs/dbraw/zinc/29/34/20/573293420.db2.gz DXBVMTBQSUKQPB-XVKPBYJWSA-N 0 0 191.234 0.859 10 0 ACAERN CCC(=O)OCCC(=O)NC 393661312 573293433 /nfs/dbraw/zinc/29/34/33/573293433.db2.gz JIJAIFDVTFKSOG-UHFFFAOYSA-N 0 0 159.185 0.076 10 0 ACAERN O=C(CCCO)NCc1ccc[nH]1 258622671 573293439 /nfs/dbraw/zinc/29/34/39/573293439.db2.gz CAQDXVUWAHJKAE-UHFFFAOYSA-N 0 0 182.223 0.403 10 0 ACAERN Cn1ccc(-c2cc(N)[nH]n2)cc1=O 236113728 573293460 /nfs/dbraw/zinc/29/34/60/573293460.db2.gz KONHJLGQPKVDKH-UHFFFAOYSA-N 0 0 190.206 0.358 10 0 ACAERN O=Cc1ccc2nnc(CCO)n2c1 257997600 573293490 /nfs/dbraw/zinc/29/34/90/573293490.db2.gz PCXJHMZONQUBJE-UHFFFAOYSA-N 0 0 191.190 0.077 10 0 ACAERN C[N@H+](CC1(C(=O)[O-])COC1)C1CCC1 259071120 573293499 /nfs/dbraw/zinc/29/34/99/573293499.db2.gz UKYUIYZKQPLQAQ-UHFFFAOYSA-N 0 0 199.250 0.572 10 0 ACAERN Cn1cc(CC2=C[C@@H](O)CC2)nn1 236114852 573293546 /nfs/dbraw/zinc/29/35/46/573293546.db2.gz KRMMQZFUJGZHAV-VIFPVBQESA-N 0 0 179.223 0.439 10 0 ACAERN CC(=O)c1ncncc1F 116506877 573293578 /nfs/dbraw/zinc/29/35/78/573293578.db2.gz GSOAHJMHXDNQAC-UHFFFAOYSA-N 0 0 140.117 0.818 10 0 ACAERN COCC(COC)C(C)=O 238325633 573293815 /nfs/dbraw/zinc/29/38/15/573293815.db2.gz QAQUDIZARNAHTE-UHFFFAOYSA-N 0 0 146.186 0.484 10 0 ACAERN CO[C@@H]1CCC[C@H](CC(N)=O)[C@@H]1O 238324866 573293693 /nfs/dbraw/zinc/29/36/93/573293693.db2.gz OUZXOARAKOQQIA-BHNWBGBOSA-N 0 0 187.239 0.038 10 0 ACAERN CN(C)c1cc2nnn(C)c2cc1N 238325694 573293738 /nfs/dbraw/zinc/29/37/38/573293738.db2.gz VWVQBEBBURZYMU-UHFFFAOYSA-N 0 0 191.238 0.617 10 0 ACAERN Cn1cc(CC2=C[C@H](O)CC2)nn1 236114960 573293759 /nfs/dbraw/zinc/29/37/59/573293759.db2.gz KRMMQZFUJGZHAV-SECBINFHSA-N 0 0 179.223 0.439 10 0 ACAERN Cn1cc(Oc2cn[nH]c(=O)c2)cn1 236117937 573295410 /nfs/dbraw/zinc/29/54/10/573295410.db2.gz UHGGJIKHIUNHTB-UHFFFAOYSA-N 0 0 192.178 0.296 10 0 ACAERN C[C@@H]1N[C@H](c2ccccn2)CNC1=O 74272758 573295459 /nfs/dbraw/zinc/29/54/59/573295459.db2.gz OQTIVZGXAKYJOC-CBAPKCEASA-N 0 0 191.234 0.231 10 0 ACAERN CC(C)[C@]1(C)OC(N)=NC1=O 116644147 573294985 /nfs/dbraw/zinc/29/49/85/573294985.db2.gz NTSYNDQNYRQMGB-ZETCQYMHSA-N 0 0 156.185 0.273 10 0 ACAERN C[N@H+](CC(=O)[O-])C1CCSCC1 74275505 573294987 /nfs/dbraw/zinc/29/49/87/573294987.db2.gz WZBXNIRNDCCVNQ-UHFFFAOYSA-N 0 0 189.280 0.898 10 0 ACAERN Cn1ccc(-c2cc(N)nc(N)n2)n1 236113803 573294989 /nfs/dbraw/zinc/29/49/89/573294989.db2.gz BIZYYXHFFBHOCE-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1cc(C[C@@H]2CCCC[C@@H]2O)nn1 236118069 573294997 /nfs/dbraw/zinc/29/49/97/573294997.db2.gz OJDYMONYFMGJEQ-WPRPVWTQSA-N 0 0 195.266 0.909 10 0 ACAERN CNC(=O)[C@H](N)[C@@H](F)c1ccccc1 238325189 573295001 /nfs/dbraw/zinc/29/50/01/573295001.db2.gz RTDNAOFLKYUYBA-DTWKUNHWSA-N 0 0 196.225 0.771 10 0 ACAERN CSCC1=CS(=O)(=O)C=N1 257998487 573295259 /nfs/dbraw/zinc/29/52/59/573295259.db2.gz BXSACPZGVLOMQR-UHFFFAOYSA-N 0 0 177.250 0.648 10 0 ACAERN CO[C@@H]1OCCC[C@@H]1c1cc(=O)[nH][nH]1 238341040 573295079 /nfs/dbraw/zinc/29/50/79/573295079.db2.gz ICNUNAUSXKHFTN-HZGVNTEJSA-N 0 0 198.222 0.261 10 0 ACAERN C[C@@H]1N[C@@H](c2ccccn2)CNC1=O 74272756 573295099 /nfs/dbraw/zinc/29/50/99/573295099.db2.gz OQTIVZGXAKYJOC-IONNQARKSA-N 0 0 191.234 0.231 10 0 ACAERN NN[C@@H](N)c1c[nH]c2ccccc12 259406992 573295123 /nfs/dbraw/zinc/29/51/23/573295123.db2.gz MAMSWUYFCWIPRK-SECBINFHSA-N 0 0 176.223 0.589 10 0 ACAERN CO[C@@H]1CCC[C@H](NC(C)=O)[C@@H]1O 238325065 573295125 /nfs/dbraw/zinc/29/51/25/573295125.db2.gz WLNZKNQXWWPZKG-YIZRAAEISA-N 0 0 187.239 0.051 10 0 ACAERN Cc1n[nH]cc1[C@@]1(O)C[C@H]1C 86196779 573295157 /nfs/dbraw/zinc/29/51/57/573295157.db2.gz ZWBFOBNNUOCAKO-SVGQVSJJSA-N 0 0 152.197 0.946 10 0 ACAERN O[C@H]1CC[C@H](Oc2cnccn2)C1 259408787 573295165 /nfs/dbraw/zinc/29/51/65/573295165.db2.gz CLOHOGOTUZSGOH-YUMQZZPRSA-N 0 0 180.207 0.769 10 0 ACAERN NNCNc1ccccc1F 258622525 573295183 /nfs/dbraw/zinc/29/51/83/573295183.db2.gz JQQVOOBPBAUQQM-UHFFFAOYSA-N 0 0 155.176 0.658 10 0 ACAERN Cn1nnc(CC(=O)C2CCCC2)n1 236115076 573295186 /nfs/dbraw/zinc/29/51/86/573295186.db2.gz SNHPJQBAJXCPSD-UHFFFAOYSA-N 0 0 194.238 0.512 10 0 ACAERN Cn1cc(CC2(O)CCC2)nn1 236114567 573295220 /nfs/dbraw/zinc/29/52/20/573295220.db2.gz DQXWZAWRJCOZKI-UHFFFAOYSA-N 0 0 167.212 0.273 10 0 ACAERN C=CC(=O)N1CCC(OCCO)CC1 132343758 573295233 /nfs/dbraw/zinc/29/52/33/573295233.db2.gz DPFKTQJNSQOHAV-UHFFFAOYSA-N 0 0 199.250 0.172 10 0 ACAERN OCCCSC1COC1 86195405 573295243 /nfs/dbraw/zinc/29/52/43/573295243.db2.gz FKHCHFXYSPWITH-UHFFFAOYSA-N 0 0 148.227 0.501 10 0 ACAERN Cn1cc([C@@H](O)[C@H](O)C2CC2)cn1 236111590 573295306 /nfs/dbraw/zinc/29/53/06/573295306.db2.gz VUOUPDRLZLNDOK-RKDXNWHRSA-N 0 0 182.223 0.224 10 0 ACAERN Cn1cc(C[C@@H](O)[C@H]2CC2(C)C)nn1 236114905 573295340 /nfs/dbraw/zinc/29/53/40/573295340.db2.gz AJWBHPPJHMDPIG-RKDXNWHRSA-N 0 0 195.266 0.765 10 0 ACAERN Cn1cc(Oc2cc(=O)[nH]cn2)cn1 236115872 573295364 /nfs/dbraw/zinc/29/53/64/573295364.db2.gz HBMHHRGLIPJEHP-UHFFFAOYSA-N 0 0 192.178 0.296 10 0 ACAERN C[C@@H](O)c1noc([C@@H]2CCCCN2)n1 257998071 573296388 /nfs/dbraw/zinc/29/63/88/573296388.db2.gz LZSSDRWERRZHCU-RQJHMYQMSA-N 0 0 197.238 0.938 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2ccncn2)N1 74272812 573296393 /nfs/dbraw/zinc/29/63/93/573296393.db2.gz DXBVMTBQSUKQPB-XCBNKYQSSA-N 0 0 191.234 0.859 10 0 ACAERN CC(O)=C(C)C(=O)[C@@H]1CCCO1 258622558 573296400 /nfs/dbraw/zinc/29/64/00/573296400.db2.gz WWPVEGURIUHHEI-XPUUQOCRSA-N 0 0 170.208 0.960 10 0 ACAERN C=C(C)[C@@H]([NH2+]CCOC)C(=O)[O-] 158918275 573296406 /nfs/dbraw/zinc/29/64/06/573296406.db2.gz XYBDPWDJTJEYPB-SSDOTTSWSA-N 0 0 173.212 0.252 10 0 ACAERN NN[C@@H](N)c1cc(F)ccc1F 259406981 573297618 /nfs/dbraw/zinc/29/76/18/573297618.db2.gz MAKIWKWALZVFMV-SSDOTTSWSA-N 0 0 173.166 0.385 10 0 ACAERN Cn1ccc([C@H](O)C2(O)CCCC2)n1 236111785 573296177 /nfs/dbraw/zinc/29/61/77/573296177.db2.gz GBDGEIFSMAYWRL-VIFPVBQESA-N 0 0 196.250 0.759 10 0 ACAERN C[C@@H](O)c1noc([C@H]2CCCCN2)n1 257998069 573296212 /nfs/dbraw/zinc/29/62/12/573296212.db2.gz LZSSDRWERRZHCU-RNFRBKRXSA-N 0 0 197.238 0.938 10 0 ACAERN Cc1ccn(-c2cc(N)nc(C)n2)n1 74275953 573296330 /nfs/dbraw/zinc/29/63/30/573296330.db2.gz JWWAUBADZSYHFW-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cn1ccc([C@H](O)[C@@H](O)C2CC2)n1 236112169 573296423 /nfs/dbraw/zinc/29/64/23/573296423.db2.gz UMMLWOGEKOEMJL-IUCAKERBSA-N 0 0 182.223 0.224 10 0 ACAERN CN[C@@H](NN)c1cc(F)ccc1F 259071682 573296368 /nfs/dbraw/zinc/29/63/68/573296368.db2.gz BXRUXIOXHNXRRK-QMMMGPOBSA-N 0 0 187.193 0.646 10 0 ACAERN C[C@H](O)c1noc([C@H]2CCCCN2)n1 257998067 573296376 /nfs/dbraw/zinc/29/63/76/573296376.db2.gz LZSSDRWERRZHCU-NKWVEPMBSA-N 0 0 197.238 0.938 10 0 ACAERN COC(CC[C@H](C)O)OC 238335684 573296878 /nfs/dbraw/zinc/29/68/78/573296878.db2.gz WHHRGEYFNVJUEA-LURJTMIESA-N 0 0 148.202 0.766 10 0 ACAERN C[NH2+][C@H]1CN(C)C(C)(C)CC1=O 238336394 573296896 /nfs/dbraw/zinc/29/68/96/573296896.db2.gz XVLHJDYFDUZLBV-ZETCQYMHSA-N 0 0 170.256 0.258 10 0 ACAERN C[NH2+][C@H](C)c1cccc(CO)n1 238336330 573296787 /nfs/dbraw/zinc/29/67/87/573296787.db2.gz FMRCAWPBLTWWEH-SSDOTTSWSA-N 0 0 166.224 0.854 10 0 ACAERN COC(=O)c1cnn2cc(C)[nH]c12 238336335 573296772 /nfs/dbraw/zinc/29/67/72/573296772.db2.gz SZLRHIVDSSHDPA-UHFFFAOYSA-N 0 0 179.179 0.757 10 0 ACAERN COC(CC[C@@H](C)O)OC 238335427 573296778 /nfs/dbraw/zinc/29/67/78/573296778.db2.gz WHHRGEYFNVJUEA-ZCFIWIBFSA-N 0 0 148.202 0.766 10 0 ACAERN Cn1cc(C[C@@H](O)C2(C)CC2)nn1 236113108 573296785 /nfs/dbraw/zinc/29/67/85/573296785.db2.gz FXGVBOMNXTWUEF-MRVPVSSYSA-N 0 0 181.239 0.519 10 0 ACAERN CC(C)OCc1cnn(C)c1N 258622451 573296800 /nfs/dbraw/zinc/29/68/00/573296800.db2.gz WUSMIOZDNUKKRW-UHFFFAOYSA-N 0 0 169.228 0.927 10 0 ACAERN CNC(=O)c1c(C)[nH]c(C)cc1=O 238335654 573296805 /nfs/dbraw/zinc/29/68/05/573296805.db2.gz ZZZIPNLOSYFUSD-UHFFFAOYSA-N 0 0 180.207 0.351 10 0 ACAERN Cn1cc(C[C@@H](O)c2ccoc2)nn1 236117012 573296807 /nfs/dbraw/zinc/29/68/07/573296807.db2.gz ZXEVPSDXWKEJCJ-SECBINFHSA-N 0 0 193.206 0.684 10 0 ACAERN CC(O)=C(C)C(=O)[C@H]1CCCO1 258622547 573296838 /nfs/dbraw/zinc/29/68/38/573296838.db2.gz WWPVEGURIUHHEI-HTRCEHHLSA-N 0 0 170.208 0.960 10 0 ACAERN CO[C@@H]1C[C@H]([C@@H](C)O)[C@@H](OC)O1 238336963 573296843 /nfs/dbraw/zinc/29/68/43/573296843.db2.gz ALPWKWZKUWXGPR-NGJRWZKOSA-N 0 0 176.212 0.349 10 0 ACAERN Cn1ccnc1C[C@H]([NH3+])c1ncc[nH]1 74272401 573296849 /nfs/dbraw/zinc/29/68/49/573296849.db2.gz FEBCXLVXJJMIJY-ZETCQYMHSA-N 0 0 191.238 0.386 10 0 ACAERN CSCC[C@@H](CC[NH3+])C(=O)[O-] 132376012 573296869 /nfs/dbraw/zinc/29/68/69/573296869.db2.gz FUCLKHUFGLBFHV-ZCFIWIBFSA-N 0 0 177.269 0.789 10 0 ACAERN CC(C)C[C@H]1OC(N)=NC1=O 116642541 573297300 /nfs/dbraw/zinc/29/73/00/573297300.db2.gz FQUUHNJKLNLZEF-RXMQYKEDSA-N 0 0 156.185 0.273 10 0 ACAERN CNC(=O)CN1C(=S)N=C(C)C1C 716699238 573297646 /nfs/dbraw/zinc/29/76/46/573297646.db2.gz QRVKBBCPLUFXAH-UHFFFAOYSA-N 0 0 199.279 0.535 10 0 ACAERN Cc1cnc(N)nc1-n1ccnc1C 74275914 573297084 /nfs/dbraw/zinc/29/70/84/573297084.db2.gz PWRBEJCGPKSBSY-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1ncccc1-c1nc(CN)no1 74274793 573297095 /nfs/dbraw/zinc/29/70/95/573297095.db2.gz OLMLMBDVCGMEFJ-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN CO[C@@H]1C[C@H](NC(C)=O)C[C@@H](C)O1 238336278 573297108 /nfs/dbraw/zinc/29/71/08/573297108.db2.gz VEZXUNDSHWGPDV-VDAHYXPESA-N 0 0 187.239 0.663 10 0 ACAERN Cc1n[nH]cc1[C@]1(O)C[C@@H]1C 86196776 573297181 /nfs/dbraw/zinc/29/71/81/573297181.db2.gz ZWBFOBNNUOCAKO-XNCJUZBTSA-N 0 0 152.197 0.946 10 0 ACAERN OC/C=C\[C@H]1CCCO1 258292080 573297204 /nfs/dbraw/zinc/29/72/04/573297204.db2.gz TZOSSRBYEIGBON-YYHMEYGGSA-N 0 0 128.171 0.714 10 0 ACAERN CCCc1c[nH]c(C(N)=O)n1 259074524 573297233 /nfs/dbraw/zinc/29/72/33/573297233.db2.gz LATSVJVNILQVOS-UHFFFAOYSA-N 0 0 153.185 0.461 10 0 ACAERN CCc1ccc([C@H](NC)NN)cc1 259073705 573297237 /nfs/dbraw/zinc/29/72/37/573297237.db2.gz CCJIJFNLCVJXTL-SNVBAGLBSA-N 0 0 179.267 0.930 10 0 ACAERN OCCCOP1OCCO1 223002105 573297247 /nfs/dbraw/zinc/29/72/47/573297247.db2.gz HXROWEVGMBJNKP-UHFFFAOYSA-N 0 0 166.113 0.659 10 0 ACAERN CO[C@H]1C[C@H]1c1nc(C)c(CO)o1 690040224 573297254 /nfs/dbraw/zinc/29/72/54/573297254.db2.gz APFKCSHJCZQITK-RQJHMYQMSA-N 0 0 183.207 0.978 10 0 ACAERN O=C(C(F)F)N1C[C@@H]2CC[C@H](C1)O2 236131082 573297284 /nfs/dbraw/zinc/29/72/84/573297284.db2.gz YWEZZVUMRUJBDP-OLQVQODUSA-N 0 0 191.177 0.641 10 0 ACAERN Cn1ccn(C2CC2)c1=O 116560057 573297349 /nfs/dbraw/zinc/29/73/49/573297349.db2.gz KKYYQCKYMHIAPJ-UHFFFAOYSA-N 0 0 138.170 0.522 10 0 ACAERN O[C@H]1C=CC=C[C@@]1(O)Cl 116591941 573297367 /nfs/dbraw/zinc/29/73/67/573297367.db2.gz XNMWMBDFIURVIN-WDSKDSINSA-N 0 0 146.573 0.401 10 0 ACAERN CCOC[C@@H](O)C1(OC)CCC1 132384050 573297438 /nfs/dbraw/zinc/29/74/38/573297438.db2.gz NOOLGNSJWZVDHF-MRVPVSSYSA-N 0 0 174.240 0.953 10 0 ACAERN Cn1nnc(C[C@@H]2CCCCC2=O)n1 236128026 573297621 /nfs/dbraw/zinc/29/76/21/573297621.db2.gz IEHVWDFRQRORPG-ZETCQYMHSA-N 0 0 194.238 0.512 10 0 ACAERN OC/C=C\CC/C=C/CO 77909302 573297467 /nfs/dbraw/zinc/29/74/67/573297467.db2.gz ROGXKDQQAVRTSA-CIIODKQPSA-N 0 0 142.198 0.864 10 0 ACAERN Cc1n[nH]cc1[C@]1(O)C[C@H]1C 86196778 573297573 /nfs/dbraw/zinc/29/75/73/573297573.db2.gz ZWBFOBNNUOCAKO-XRGYYRRGSA-N 0 0 152.197 0.946 10 0 ACAERN O=C1[C@H](c2ccccc2)OC[C@H]1CO 197298953 573297598 /nfs/dbraw/zinc/29/75/98/573297598.db2.gz KRUNZFMEVXELPG-KOLCDFICSA-N 0 0 192.214 0.936 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cnco1 86197864 573300606 /nfs/dbraw/zinc/30/06/06/573300606.db2.gz LXYUMWKDPNEZOP-IYSWYEEDSA-N 0 0 139.154 0.902 10 0 ACAERN OCCC[C@@H](CO)Nc1cccnn1 308547413 573300620 /nfs/dbraw/zinc/30/06/20/573300620.db2.gz PXJPSDJPYYFUOZ-QMMMGPOBSA-N 0 0 197.238 0.022 10 0 ACAERN COCC(=O)c1ccc(N(C)C)nc1 308548103 573301515 /nfs/dbraw/zinc/30/15/15/573301515.db2.gz OVHUIWAASDVMGH-UHFFFAOYSA-N 0 0 194.234 0.977 10 0 ACAERN COc1ccc([C@@H]([NH3+])CO)o1 238337055 573301529 /nfs/dbraw/zinc/30/15/29/573301529.db2.gz VIYDRYCRXUPXFW-YFKPBYRVSA-N 0 0 157.169 0.280 10 0 ACAERN C[NH+](C)[C@H]1CCOC[C@H]1CC(=O)[O-] 74279195 573301876 /nfs/dbraw/zinc/30/18/76/573301876.db2.gz PXJYPZLLUJANNV-SFYZADRCSA-N 0 0 187.239 0.428 10 0 ACAERN Cn1nnc(C[C@@H]2CCCC[C@@H]2O)n1 236128571 573301890 /nfs/dbraw/zinc/30/18/90/573301890.db2.gz QWUFWWLCUKNGBN-YUMQZZPRSA-N 0 0 196.254 0.304 10 0 ACAERN CN(C)CC[NH2+]CC1(C(=O)[O-])CC1 258622740 573302071 /nfs/dbraw/zinc/30/20/71/573302071.db2.gz JSVXQAFIDGRMBJ-UHFFFAOYSA-N 0 0 186.255 0.002 10 0 ACAERN Cn1nnc(C[C@H](O)[C@@H]2CC2(C)C)n1 236143671 573299535 /nfs/dbraw/zinc/29/95/35/573299535.db2.gz MMMQHNZVFVJMBH-BQBZGAKWSA-N 0 0 196.254 0.160 10 0 ACAERN NN[C@H](N)c1cc(F)ccc1F 259406987 573299554 /nfs/dbraw/zinc/29/95/54/573299554.db2.gz MAKIWKWALZVFMV-ZETCQYMHSA-N 0 0 173.166 0.385 10 0 ACAERN C[C@H]1C[C@@]1(O)c1ccnn1C 86198147 573299566 /nfs/dbraw/zinc/29/95/66/573299566.db2.gz RBJFMJRWLNZSKC-XPUUQOCRSA-N 0 0 152.197 0.648 10 0 ACAERN C[C@H]1C[C@]1(O)c1ccnn1C 86198144 573300582 /nfs/dbraw/zinc/30/05/82/573300582.db2.gz RBJFMJRWLNZSKC-POYBYMJQSA-N 0 0 152.197 0.648 10 0 ACAERN Nc1cn(C2CCCC2)c(=O)[nH]c1=O 258001537 573299587 /nfs/dbraw/zinc/29/95/87/573299587.db2.gz WYVIOPYJGQUZEL-UHFFFAOYSA-N 0 0 195.222 0.646 10 0 ACAERN C[NH2+][C@H](c1cc[nH]c1)[C@@H]1C[C@@H]1C(=O)[O-] 259408568 573299640 /nfs/dbraw/zinc/29/96/40/573299640.db2.gz MZXUYJHVXNACFK-HRDYMLBCSA-N 0 0 194.234 0.996 10 0 ACAERN CNC(=O)c1c(O)cccc1NC 238336582 573299642 /nfs/dbraw/zinc/29/96/42/573299642.db2.gz FKSPYOLGLBESTF-UHFFFAOYSA-N 0 0 180.207 0.794 10 0 ACAERN CC(=O)CCC[C@@H](O)C[C@H](C)O 238450017 573299683 /nfs/dbraw/zinc/29/96/83/573299683.db2.gz XYVLZQSRPOLGAG-DTWKUNHWSA-N 0 0 174.240 0.878 10 0 ACAERN CNc1ccc(O)cc1C(N)=O 238335386 573299691 /nfs/dbraw/zinc/29/96/91/573299691.db2.gz XPACRLCTKSWMBY-UHFFFAOYSA-N 0 0 166.180 0.533 10 0 ACAERN C[C@@H](C(N)=O)[C@@H](O)C(F)(F)F 197286681 573299711 /nfs/dbraw/zinc/29/97/11/573299711.db2.gz SJEJCYHMWDBKCF-PWNYCUMCSA-N 0 0 171.118 0.031 10 0 ACAERN COCC[C@@]1(O)C[C@H]1C 86197592 573299730 /nfs/dbraw/zinc/29/97/30/573299730.db2.gz ATOFTBPTRAESIP-RNFRBKRXSA-N 0 0 130.187 0.794 10 0 ACAERN CCOC[C@@H](N)C(F)(F)F 116641017 573299753 /nfs/dbraw/zinc/29/97/53/573299753.db2.gz NPPWGLOLKPCGMA-SCSAIBSYSA-N 0 0 157.135 0.913 10 0 ACAERN O=C(Nc1cnoc1)C(F)F 236144578 573299756 /nfs/dbraw/zinc/29/97/56/573299756.db2.gz RFAZHDXOMKSXDQ-UHFFFAOYSA-N 0 0 162.095 0.878 10 0 ACAERN COCC[C@@]1(O)C[C@@H]1C 86197593 573299787 /nfs/dbraw/zinc/29/97/87/573299787.db2.gz ATOFTBPTRAESIP-NKWVEPMBSA-N 0 0 130.187 0.794 10 0 ACAERN COC[C@H](C)[C@@H]1C[C@@H]1CO 123995287 573299836 /nfs/dbraw/zinc/29/98/36/573299836.db2.gz CQAPRIQLRUHZHY-RNJXMRFFSA-N 0 0 144.214 0.897 10 0 ACAERN CCOC[C@H](O)C1(OC)CCC1 132383853 573299888 /nfs/dbraw/zinc/29/98/88/573299888.db2.gz NOOLGNSJWZVDHF-QMMMGPOBSA-N 0 0 174.240 0.953 10 0 ACAERN CO[C@@H]1C[C@H](NC(C)=O)C=C(C)O1 238336259 573299932 /nfs/dbraw/zinc/29/99/32/573299932.db2.gz ZDEWNAGLNNZDNT-BDAKNGLRSA-N 0 0 185.223 0.788 10 0 ACAERN CC(C)[C@@]1(C)OC(N)=NC1=O 116644145 573299966 /nfs/dbraw/zinc/29/99/66/573299966.db2.gz NTSYNDQNYRQMGB-SSDOTTSWSA-N 0 0 156.185 0.273 10 0 ACAERN C[C@H]1C[C@@]1(O)c1cc[nH]n1 86197618 573299968 /nfs/dbraw/zinc/29/99/68/573299968.db2.gz JFNJVAYNWUFAGP-FSPLSTOPSA-N 0 0 138.170 0.637 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cnn(C)c1 86197605 573299990 /nfs/dbraw/zinc/29/99/90/573299990.db2.gz YRHOENKUAXVFDF-HTRCEHHLSA-N 0 0 152.197 0.648 10 0 ACAERN COC(=O)[C@@H]1C[C@]12CC[C@H](O)C2 258625986 573299994 /nfs/dbraw/zinc/29/99/94/573299994.db2.gz XEUDDBGXMBYEGK-ACLDMZEESA-N 0 0 170.208 0.711 10 0 ACAERN NC(=O)c1ccc(C2(O)CC2)cc1 257993372 573300026 /nfs/dbraw/zinc/30/00/26/573300026.db2.gz KWUNBPRJTRAWJG-UHFFFAOYSA-N 0 0 177.203 0.767 10 0 ACAERN Cn1cc(C[C@@H]2CSC[C@@H]2O)nn1 236119290 573300072 /nfs/dbraw/zinc/30/00/72/573300072.db2.gz VMSNOUJISKVOEI-SVRRBLITSA-N 0 0 199.279 0.082 10 0 ACAERN COCCCn1nccc1[C@H](C)NN 308548030 573300090 /nfs/dbraw/zinc/30/00/90/573300090.db2.gz ORTYWLHXGZAYHP-QMMMGPOBSA-N 0 0 198.270 0.444 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cnns1 86197632 573300095 /nfs/dbraw/zinc/30/00/95/573300095.db2.gz XKMVZOJGKVJOFS-INEUFUBQSA-N 0 0 156.210 0.766 10 0 ACAERN FCCNCc1cccnn1 236123169 573302090 /nfs/dbraw/zinc/30/20/90/573302090.db2.gz BOBNSEANGXJGEN-UHFFFAOYSA-N 0 0 155.176 0.536 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H](C)[C@@H]1CO 238336475 573300099 /nfs/dbraw/zinc/30/00/99/573300099.db2.gz DRWZMJZXXPTGJT-PRJMDXOYSA-N 0 0 172.224 0.814 10 0 ACAERN CO[C@H]1C[C@@H]1c1nc(C)c(CO)o1 690040215 573300121 /nfs/dbraw/zinc/30/01/21/573300121.db2.gz APFKCSHJCZQITK-BQBZGAKWSA-N 0 0 183.207 0.978 10 0 ACAERN Cc1c([C@]2(O)C[C@@H]2C)cnn1C 86197288 573300159 /nfs/dbraw/zinc/30/01/59/573300159.db2.gz IWJCWJMZPIEWRR-RCOVLWMOSA-N 0 0 166.224 0.956 10 0 ACAERN C[C@H]1C[C@]1(O)c1csnn1 86197519 573300168 /nfs/dbraw/zinc/30/01/68/573300168.db2.gz PUNBYWNKXQJZLA-UJURSFKZSA-N 0 0 156.210 0.766 10 0 ACAERN Cc1ccc([C@@H](O)[C@H]([NH3+])C(=O)[O-])o1 74281944 573300184 /nfs/dbraw/zinc/30/01/84/573300184.db2.gz ZNWFUFWBOIACLD-NKWVEPMBSA-N 0 0 185.179 0.033 10 0 ACAERN Cc1cc([C@]2(O)C[C@@H]2C)n(C)n1 86197208 573300593 /nfs/dbraw/zinc/30/05/93/573300593.db2.gz YYIMHWMEIGFOCI-RCOVLWMOSA-N 0 0 166.224 0.956 10 0 ACAERN FCCNCc1ccncn1 236123190 573300222 /nfs/dbraw/zinc/30/02/22/573300222.db2.gz SQLXOVARWVNNAV-UHFFFAOYSA-N 0 0 155.176 0.536 10 0 ACAERN O[C@@H]1C=CC=C[C@]1(O)Cl 116591943 573300227 /nfs/dbraw/zinc/30/02/27/573300227.db2.gz XNMWMBDFIURVIN-PHDIDXHHSA-N 0 0 146.573 0.401 10 0 ACAERN C[C@H]1C[C@]1(O)c1cnco1 86197866 573300230 /nfs/dbraw/zinc/30/02/30/573300230.db2.gz LXYUMWKDPNEZOP-CAHLUQPWSA-N 0 0 139.154 0.902 10 0 ACAERN Nc1cc(-c2ccccn2)nc(N)n1 74279307 573300232 /nfs/dbraw/zinc/30/02/32/573300232.db2.gz YKUMKTJUHUYZRG-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN C[C@H]1C[C@]1(O)c1cnns1 86197634 573300266 /nfs/dbraw/zinc/30/02/66/573300266.db2.gz XKMVZOJGKVJOFS-UJURSFKZSA-N 0 0 156.210 0.766 10 0 ACAERN C[NH+](C)[C@@H]1CCOC[C@@H]1CC(=O)[O-] 74279188 573300288 /nfs/dbraw/zinc/30/02/88/573300288.db2.gz PXJYPZLLUJANNV-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN CNc1ccc(OC)nc1C(=O)OC 238335957 573300340 /nfs/dbraw/zinc/30/03/40/573300340.db2.gz PLNPMGULRMHWLM-UHFFFAOYSA-N 0 0 196.206 0.919 10 0 ACAERN CNC(=O)c1c(C(C)C)cc(C)n1N 238335629 573300364 /nfs/dbraw/zinc/30/03/64/573300364.db2.gz SUFWNQJRUSUCTF-UHFFFAOYSA-N 0 0 195.266 0.993 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]2CSCC[C@@H]2[NH2+]1 74278764 573300368 /nfs/dbraw/zinc/30/03/68/573300368.db2.gz JYAUEWVDFVJWPK-VQVTYTSYSA-N 0 0 187.264 0.555 10 0 ACAERN COC(=O)c1ccn2cnnc2c1 258319152 573300421 /nfs/dbraw/zinc/30/04/21/573300421.db2.gz PPHXTVMNDQFXKS-UHFFFAOYSA-N 0 0 177.163 0.516 10 0 ACAERN CNC(=O)Cc1snnc1C 238336291 573300483 /nfs/dbraw/zinc/30/04/83/573300483.db2.gz AQBNCURQLTWEAB-UHFFFAOYSA-N 0 0 171.225 0.135 10 0 ACAERN CNC(=O)c1c(OC)ccc(N)c1N 238336270 573300495 /nfs/dbraw/zinc/30/04/95/573300495.db2.gz TUUBCWKFJQXXKE-UHFFFAOYSA-N 0 0 195.222 0.219 10 0 ACAERN Nc1ccc(C(=O)NCCCF)nc1 308547529 573300539 /nfs/dbraw/zinc/30/05/39/573300539.db2.gz ONEXBHJJQBYZAE-UHFFFAOYSA-N 0 0 197.213 0.753 10 0 ACAERN Cn1cc(C[C@@H]2CSC[C@H]2O)nn1 236119348 573300703 /nfs/dbraw/zinc/30/07/03/573300703.db2.gz VMSNOUJISKVOEI-HTRCEHHLSA-N 0 0 199.279 0.082 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1ccnn1C 86198145 573300705 /nfs/dbraw/zinc/30/07/05/573300705.db2.gz RBJFMJRWLNZSKC-SVRRBLITSA-N 0 0 152.197 0.648 10 0 ACAERN Cc1coc([C@@H](O)c2cnnn2C)c1 715761904 573300726 /nfs/dbraw/zinc/30/07/26/573300726.db2.gz YLLOCKVLRBWRBC-VIFPVBQESA-N 0 0 193.206 0.798 10 0 ACAERN CO[C@@H]1C[C@H](OC)C(=O)[C@@H](C)O1 238336802 573300738 /nfs/dbraw/zinc/30/07/38/573300738.db2.gz LSRKMLGZLHFVEM-VQVTYTSYSA-N 0 0 174.196 0.352 10 0 ACAERN CN(C)N1C(=O)CC2(CCCC2)C1=O 238336609 573300762 /nfs/dbraw/zinc/30/07/62/573300762.db2.gz URRTYCIHZURZCR-UHFFFAOYSA-N 0 0 196.250 0.782 10 0 ACAERN Cn1nnc(C[C@@](C)(O)C2(C)CC2)n1 236131042 573300787 /nfs/dbraw/zinc/30/07/87/573300787.db2.gz DHLNLHDYYDYACM-SECBINFHSA-N 0 0 196.254 0.304 10 0 ACAERN CNC(=O)c1c(O)ccc(N)c1O 238336503 573300806 /nfs/dbraw/zinc/30/08/06/573300806.db2.gz HHPVKNOEQCEYCX-UHFFFAOYSA-N 0 0 182.179 0.040 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cnco1 86197867 573300810 /nfs/dbraw/zinc/30/08/10/573300810.db2.gz LXYUMWKDPNEZOP-VDTYLAMSSA-N 0 0 139.154 0.902 10 0 ACAERN Cc1nc(-c2cncnc2)[nH]c1C=O 74278235 573300851 /nfs/dbraw/zinc/30/08/51/573300851.db2.gz GXTZEZGUIXKVLT-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CNc1cccc(CC(=O)[O-])n1 238338639 573302121 /nfs/dbraw/zinc/30/21/21/573302121.db2.gz JUBAXSKPSIAFOY-UHFFFAOYSA-N 0 0 166.180 0.750 10 0 ACAERN NC(=O)N(C=O)c1ccccc1 77945876 573300928 /nfs/dbraw/zinc/30/09/28/573300928.db2.gz CLLYCRMQXTVWSB-UHFFFAOYSA-N 0 0 164.164 0.728 10 0 ACAERN O=C1[C@H](CO)CO[C@@H]1c1ccccc1 197298936 573300949 /nfs/dbraw/zinc/30/09/49/573300949.db2.gz KRUNZFMEVXELPG-MWLCHTKSSA-N 0 0 192.214 0.936 10 0 ACAERN Cc1nc(-c2cncn2C)c(N)n1C 116801377 573300956 /nfs/dbraw/zinc/30/09/56/573300956.db2.gz JKFRKCLNNPFIRD-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN C[NH2+][C@@H](CNc1ccccn1)C(=O)[O-] 259074230 573300959 /nfs/dbraw/zinc/30/09/59/573300959.db2.gz LYWYYVJXDADKKQ-ZETCQYMHSA-N 0 0 195.222 0.166 10 0 ACAERN CC(C)[NH2+]Cc1cnc(C(=O)[O-])[nH]1 258285212 573300981 /nfs/dbraw/zinc/30/09/81/573300981.db2.gz UBKDOTWAGBRCHI-UHFFFAOYSA-N 0 0 183.211 0.606 10 0 ACAERN Cn1cc(C[C@@H]2COCC[C@H]2O)cn1 236119223 573300991 /nfs/dbraw/zinc/30/09/91/573300991.db2.gz LRBTWCFGQDSDLY-NXEZZACHSA-N 0 0 196.250 0.360 10 0 ACAERN CN1C[C@@H](C2CCC2)NC1=O 259409433 573301050 /nfs/dbraw/zinc/30/10/50/573301050.db2.gz KTPYBKZKTSFBDT-ZETCQYMHSA-N 0 0 154.213 0.810 10 0 ACAERN Cc1ccc([C@H](O)[C@H]([NH3+])C(=O)[O-])o1 74281942 573301059 /nfs/dbraw/zinc/30/10/59/573301059.db2.gz ZNWFUFWBOIACLD-BQBZGAKWSA-N 0 0 185.179 0.033 10 0 ACAERN COCC[C@]1(O)C[C@H]1C 86197595 573301061 /nfs/dbraw/zinc/30/10/61/573301061.db2.gz ATOFTBPTRAESIP-RQJHMYQMSA-N 0 0 130.187 0.794 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cnccn1 86198248 573301067 /nfs/dbraw/zinc/30/10/67/573301067.db2.gz WQJJSFGHENCSQS-SVRRBLITSA-N 0 0 150.181 0.704 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cnn(C)c1 86197609 573301080 /nfs/dbraw/zinc/30/10/80/573301080.db2.gz YRHOENKUAXVFDF-SVRRBLITSA-N 0 0 152.197 0.648 10 0 ACAERN C[C@@H](CO)c1cocn1 258001709 573301082 /nfs/dbraw/zinc/30/10/82/573301082.db2.gz IPNRFHDETILKSM-YFKPBYRVSA-N 0 0 127.143 0.770 10 0 ACAERN C[C@H]1C[C@]1(O)c1cn[nH]c1 86198298 573301086 /nfs/dbraw/zinc/30/10/86/573301086.db2.gz ZFTVACAONDZNLM-CAHLUQPWSA-N 0 0 138.170 0.637 10 0 ACAERN OCCC[C@H](CO)Nc1cccnn1 308547412 573301092 /nfs/dbraw/zinc/30/10/92/573301092.db2.gz PXJPSDJPYYFUOZ-MRVPVSSYSA-N 0 0 197.238 0.022 10 0 ACAERN C[C@H]1C[C@@]1(O)c1cnn(C)c1 86197611 573301103 /nfs/dbraw/zinc/30/11/03/573301103.db2.gz YRHOENKUAXVFDF-XPUUQOCRSA-N 0 0 152.197 0.648 10 0 ACAERN Cn1nnc(CC2(O)CCCCC2)n1 236123441 573301122 /nfs/dbraw/zinc/30/11/22/573301122.db2.gz PBWTVUVWXXWZJS-UHFFFAOYSA-N 0 0 196.254 0.448 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cc[nH]n1 86197616 573301129 /nfs/dbraw/zinc/30/11/29/573301129.db2.gz JFNJVAYNWUFAGP-VDTYLAMSSA-N 0 0 138.170 0.637 10 0 ACAERN O=C1CN=C(CCC(F)(F)F)N1 236118960 573301176 /nfs/dbraw/zinc/30/11/76/573301176.db2.gz MTHWHHGLYOTSRI-UHFFFAOYSA-N 0 0 180.129 0.857 10 0 ACAERN C[C@@H]1C[C@]1(O)[C@@H]1CCOC1 86197312 573301178 /nfs/dbraw/zinc/30/11/78/573301178.db2.gz YGHXTQDGBRHOQS-BWZBUEFSSA-N 0 0 142.198 0.794 10 0 ACAERN COC(=O)[C@@H]1C[C@]12CC[C@@H](O)C2 258625999 573301202 /nfs/dbraw/zinc/30/12/02/573301202.db2.gz XEUDDBGXMBYEGK-BKPPORCPSA-N 0 0 170.208 0.711 10 0 ACAERN CN1CCC[C@@H]1c1nc(CO)co1 258285949 573301214 /nfs/dbraw/zinc/30/12/14/573301214.db2.gz YTHYSZSIODFUGY-MRVPVSSYSA-N 0 0 182.223 0.934 10 0 ACAERN CO[C@@H]1C[C@H]1c1nc(C)c(CO)o1 690040221 573301218 /nfs/dbraw/zinc/30/12/18/573301218.db2.gz APFKCSHJCZQITK-RNFRBKRXSA-N 0 0 183.207 0.978 10 0 ACAERN Nc1cc(C[C@@H]2CCCOC2)[nH]n1 259410112 573301238 /nfs/dbraw/zinc/30/12/38/573301238.db2.gz XTWJRBPDNZTRCN-ZETCQYMHSA-N 0 0 181.239 0.961 10 0 ACAERN CCc1ccc([C@@H](NC)NN)cc1 259073702 573301258 /nfs/dbraw/zinc/30/12/58/573301258.db2.gz CCJIJFNLCVJXTL-JTQLQIEISA-N 0 0 179.267 0.930 10 0 ACAERN NC(=O)c1nc(-c2ccncc2)c[nH]1 259074752 573301279 /nfs/dbraw/zinc/30/12/79/573301279.db2.gz LEUOMHHXHWOEJR-UHFFFAOYSA-N 0 0 188.190 0.571 10 0 ACAERN C[C@H](C(N)=O)[C@H](O)C(F)(F)F 197286648 573301296 /nfs/dbraw/zinc/30/12/96/573301296.db2.gz SJEJCYHMWDBKCF-HRFVKAFMSA-N 0 0 171.118 0.031 10 0 ACAERN Cn1nnc(CC(=O)[C@H]2CC2(C)C)n1 236119011 573301305 /nfs/dbraw/zinc/30/13/05/573301305.db2.gz DQRKZMFNXMDFCB-ZCFIWIBFSA-N 0 0 194.238 0.368 10 0 ACAERN C[C@H]1C[C@]1(O)c1cc[nH]n1 86197614 573301317 /nfs/dbraw/zinc/30/13/17/573301317.db2.gz JFNJVAYNWUFAGP-CAHLUQPWSA-N 0 0 138.170 0.637 10 0 ACAERN Cc1c([C@@]2(O)C[C@@H]2C)cnn1C 86197289 573301339 /nfs/dbraw/zinc/30/13/39/573301339.db2.gz IWJCWJMZPIEWRR-IMTBSYHQSA-N 0 0 166.224 0.956 10 0 ACAERN CCn1cnc(-c2cncn2C)c1N 116801342 573301347 /nfs/dbraw/zinc/30/13/47/573301347.db2.gz SUAGDBTVIDZOMV-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN Cn1cc(C[C@@](C)(O)C2CC2)nn1 236120629 573301380 /nfs/dbraw/zinc/30/13/80/573301380.db2.gz NELTZVLXOCHHCG-SECBINFHSA-N 0 0 181.239 0.519 10 0 ACAERN C[C@H]1C[C@@]1(O)c1cn[nH]c1 86198301 573301424 /nfs/dbraw/zinc/30/14/24/573301424.db2.gz ZFTVACAONDZNLM-FSPLSTOPSA-N 0 0 138.170 0.637 10 0 ACAERN COC(=S)S[C@H]1CC(=O)N1 223001011 573301452 /nfs/dbraw/zinc/30/14/52/573301452.db2.gz SQWOTCHHBODDIY-BYPYZUCNSA-N 0 0 177.250 0.497 10 0 ACAERN C[NH2+][C@H](CNc1ccccn1)C(=O)[O-] 259074228 573301479 /nfs/dbraw/zinc/30/14/79/573301479.db2.gz LYWYYVJXDADKKQ-SSDOTTSWSA-N 0 0 195.222 0.166 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cnns1 86197637 573301503 /nfs/dbraw/zinc/30/15/03/573301503.db2.gz XKMVZOJGKVJOFS-XINAWCOVSA-N 0 0 156.210 0.766 10 0 ACAERN Cn1cc(C[C@@H]2COCC[C@@H]2O)cn1 236119158 573301543 /nfs/dbraw/zinc/30/15/43/573301543.db2.gz LRBTWCFGQDSDLY-ZJUUUORDSA-N 0 0 196.250 0.360 10 0 ACAERN CC(C)(CNCNN)c1ccc[nH]1 259074213 573301560 /nfs/dbraw/zinc/30/15/60/573301560.db2.gz LYCOOBRZPPZLKS-UHFFFAOYSA-N 0 0 182.271 0.303 10 0 ACAERN COC[C@@H]1C[C@@H]2CCC[C@@H]2N1C(N)=O 238337080 573301585 /nfs/dbraw/zinc/30/15/85/573301585.db2.gz PRMPCQWOLIQTDV-CIUDSAMLSA-N 0 0 198.266 0.955 10 0 ACAERN COc1ccc([C@@H]([NH3+])CO)s1 238337073 573301605 /nfs/dbraw/zinc/30/16/05/573301605.db2.gz LFIZNSIVTLCYOD-YFKPBYRVSA-N 0 0 173.237 0.749 10 0 ACAERN Nc1cc(C[C@H]2CCCOC2)[nH]n1 259410108 573301694 /nfs/dbraw/zinc/30/16/94/573301694.db2.gz XTWJRBPDNZTRCN-SSDOTTSWSA-N 0 0 181.239 0.961 10 0 ACAERN C[C@@H]1C[C@@]1(O)[C@@H]1CCOC1 86197315 573301732 /nfs/dbraw/zinc/30/17/32/573301732.db2.gz YGHXTQDGBRHOQS-PRJMDXOYSA-N 0 0 142.198 0.794 10 0 ACAERN O=C1C[C@H]2C=C[C@@](/C=C/CO)(C1)O2 197294268 573301734 /nfs/dbraw/zinc/30/17/34/573301734.db2.gz 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/nfs/dbraw/zinc/30/76/35/573307635.db2.gz XAQBOPJIHOZJBL-SSDOTTSWSA-N 0 0 145.202 0.924 10 0 ACAERN O=C([O-])C1(C[NH2+]CC2CCC2)COC1 259077288 573307644 /nfs/dbraw/zinc/30/76/44/573307644.db2.gz UYGFSBGLIXXLSN-UHFFFAOYSA-N 0 0 199.250 0.477 10 0 ACAERN COCCc1nc2n(n1)CCC[C@@H]2O 258625727 573307646 /nfs/dbraw/zinc/30/76/46/573307646.db2.gz WERLXBRXUSKZLM-ZETCQYMHSA-N 0 0 197.238 0.294 10 0 ACAERN O=CC(=O)NCCC1CCOCC1 258625023 573307657 /nfs/dbraw/zinc/30/76/57/573307657.db2.gz CTWJZYYKVUOYQJ-UHFFFAOYSA-N 0 0 185.223 0.118 10 0 ACAERN COC[C@H](CO)C1CCOCC1 258002270 573307686 /nfs/dbraw/zinc/30/76/86/573307686.db2.gz DVZINWQSZIOXFC-VIFPVBQESA-N 0 0 174.240 0.668 10 0 ACAERN COC(=O)[C@@H]1CSC=CN1 258625721 573307692 /nfs/dbraw/zinc/30/76/92/573307692.db2.gz XDOITJQFJFFNJV-YFKPBYRVSA-N 0 0 159.210 0.336 10 0 ACAERN CO[C@@H]1OCC(=O)[C@@H](O)C1=C(C)C 238340741 573307708 /nfs/dbraw/zinc/30/77/08/573307708.db2.gz NOOZOYBYTYLQTM-RKDXNWHRSA-N 0 0 186.207 0.256 10 0 ACAERN 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/nfs/dbraw/zinc/30/86/55/573308655.db2.gz QUSPRHRPBMVFET-NHLYECAPSA-N 0 0 190.264 0.502 10 0 ACAERN CC[C@H](C[NH2+]C1CC1)C(=O)[O-] 258002262 573309743 /nfs/dbraw/zinc/30/97/43/573309743.db2.gz DVUJPBNCGCCEBV-ZCFIWIBFSA-N 0 0 157.213 0.849 10 0 ACAERN Cn1nnc(C[C@H](O)c2ccco2)n1 236145200 573308674 /nfs/dbraw/zinc/30/86/74/573308674.db2.gz CYFJVLQNAJLBII-LURJTMIESA-N 0 0 194.194 0.079 10 0 ACAERN Cn1nnc(C[C@H]2CCCC(=O)C2)n1 236145777 573308680 /nfs/dbraw/zinc/30/86/80/573308680.db2.gz OUQOZYZYCVGDDI-ZETCQYMHSA-N 0 0 194.238 0.512 10 0 ACAERN COCCc1nnc2cccc(O)n12 257999802 573308689 /nfs/dbraw/zinc/30/86/89/573308689.db2.gz PFGBGZZECLEDAX-UHFFFAOYSA-N 0 0 193.206 0.624 10 0 ACAERN Cc1cc([C@H]2CNCCC2=O)on1 74303832 573308715 /nfs/dbraw/zinc/30/87/15/573308715.db2.gz PCTBIVTXMMDMCM-ZETCQYMHSA-N 0 0 180.207 0.629 10 0 ACAERN CCn1cc(N2CC[C@H](CO)C2)cn1 82945865 573308720 /nfs/dbraw/zinc/30/87/20/573308720.db2.gz RXGZAVXQDXWVTB-VIFPVBQESA-N 0 0 195.266 0.722 10 0 ACAERN 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ACAERN COCO[C@@H](C)C[C@H](C)O 238346189 573309166 /nfs/dbraw/zinc/30/91/66/573309166.db2.gz SLBWEEDVUJXMTR-BQBZGAKWSA-N 0 0 148.202 0.766 10 0 ACAERN Cc1cc([C@@H]2CC(=O)CCN2)no1 74303901 573309170 /nfs/dbraw/zinc/30/91/70/573309170.db2.gz UMIQMBFNJVZTDT-QMMMGPOBSA-N 0 0 180.207 0.977 10 0 ACAERN COC(=O)/C=C/[C@H](C)[C@@H](C)O 238346160 573309253 /nfs/dbraw/zinc/30/92/53/573309253.db2.gz HJBOJEYYMMHPKM-LYNIJRAASA-N 0 0 158.197 0.733 10 0 ACAERN CC(C)Cc1c[nH]c(C(N)=O)n1 259083257 573309262 /nfs/dbraw/zinc/30/92/62/573309262.db2.gz MBIZBJSFZRNBGM-UHFFFAOYSA-N 0 0 167.212 0.707 10 0 ACAERN Cn1nnc(C[C@]2(O)C=CCCC2)n1 236133658 573309264 /nfs/dbraw/zinc/30/92/64/573309264.db2.gz XPGQKFCZKRQNTP-VIFPVBQESA-N 0 0 194.238 0.224 10 0 ACAERN CNC(=O)c1nccn2cccc12 238346782 573309288 /nfs/dbraw/zinc/30/92/88/573309288.db2.gz WZQVZPLXOQGYGU-UHFFFAOYSA-N 0 0 175.191 0.694 10 0 ACAERN COC(=O)/C=C/[C@@H](C)[C@@H](C)O 238345261 573309301 /nfs/dbraw/zinc/30/93/01/573309301.db2.gz HJBOJEYYMMHPKM-XIMOZBJHSA-N 0 0 158.197 0.733 10 0 ACAERN NO[C@H](CO)C1CCCCC1 258625414 573309302 /nfs/dbraw/zinc/30/93/02/573309302.db2.gz WZXIEODYHIKBBJ-MRVPVSSYSA-N 0 0 159.229 0.818 10 0 ACAERN CCC[C@@H]1C(=O)NC(=S)N[C@@H]1C 198063107 573309312 /nfs/dbraw/zinc/30/93/12/573309312.db2.gz QCPGRYXHAVTJNT-RITPCOANSA-N 0 0 186.280 0.796 10 0 ACAERN Cc1ncc([C@@H]2CNCCC2=O)o1 74303847 573309313 /nfs/dbraw/zinc/30/93/13/573309313.db2.gz FJAUGSBFTFWTBH-SSDOTTSWSA-N 0 0 180.207 0.629 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)N2CCC[C@H]12 238346259 573309347 /nfs/dbraw/zinc/30/93/47/573309347.db2.gz MZUVPTMIOXVVPG-NKWVEPMBSA-N 0 0 198.222 0.106 10 0 ACAERN CON(C)C(=O)c1c(C)ncnc1C 238346410 573309374 /nfs/dbraw/zinc/30/93/74/573309374.db2.gz PDNKMTSIDACWQV-UHFFFAOYSA-N 0 0 195.222 0.727 10 0 ACAERN CCC[C@H]1C(=O)NC(=S)N[C@@H]1C 198063102 573309388 /nfs/dbraw/zinc/30/93/88/573309388.db2.gz QCPGRYXHAVTJNT-PHDIDXHHSA-N 0 0 186.280 0.796 10 0 ACAERN C=CC(=O)OCCC(=O)NC1CC1 308343821 573309393 /nfs/dbraw/zinc/30/93/93/573309393.db2.gz SSVKPOBBKXHJLW-UHFFFAOYSA-N 0 0 183.207 0.384 10 0 ACAERN CNc1ccnc(N[C@H](C)COC)n1 238344749 573309424 /nfs/dbraw/zinc/30/94/24/573309424.db2.gz JAJROGZWMGOXNQ-SSDOTTSWSA-N 0 0 196.254 0.965 10 0 ACAERN Cn1cc(C[C@H](O)C2CCCC2)nn1 236134293 573309454 /nfs/dbraw/zinc/30/94/54/573309454.db2.gz VBTOCUAASGOROW-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN CN1C(=O)O[C@@H](C2CCC2)[C@@H]1CO 258002283 573309462 /nfs/dbraw/zinc/30/94/62/573309462.db2.gz DZUJYGJTRQKPNW-YUMQZZPRSA-N 0 0 185.223 0.598 10 0 ACAERN Cc1coc([C@H]2CC(=O)CCN2)n1 74303907 573309482 /nfs/dbraw/zinc/30/94/82/573309482.db2.gz UMDKHTQJEZAZMP-MRVPVSSYSA-N 0 0 180.207 0.977 10 0 ACAERN C[C@@H](C(N)=O)N(C)C(=O)C1CCC1 308343831 573309484 /nfs/dbraw/zinc/30/94/84/573309484.db2.gz STDZCWVKLZJLLB-LURJTMIESA-N 0 0 184.239 0.119 10 0 ACAERN OCc1cn2ccnc2s1 223999582 573309490 /nfs/dbraw/zinc/30/94/90/573309490.db2.gz TVNIZMLBBKAJGP-UHFFFAOYSA-N 0 0 154.194 0.888 10 0 ACAERN CCn1nnc(C2CC2)c1C=O 258625387 573309500 /nfs/dbraw/zinc/30/95/00/573309500.db2.gz WZDWVWBHIHKZBH-UHFFFAOYSA-N 0 0 165.196 0.988 10 0 ACAERN CC[C@H](C)n1ccc(N)nc1=O 223996839 573309539 /nfs/dbraw/zinc/30/95/39/573309539.db2.gz BDVHLIGVPFPWEN-LURJTMIESA-N 0 0 167.212 0.797 10 0 ACAERN COC(=O)c1nc(C)c(CO)cc1C 238346190 573309610 /nfs/dbraw/zinc/30/96/10/573309610.db2.gz WFJHVGBASMQNMN-UHFFFAOYSA-N 0 0 195.218 0.977 10 0 ACAERN CC[C@@H](O)Cc1ccn(C)n1 124046269 573309637 /nfs/dbraw/zinc/30/96/37/573309637.db2.gz YVAOIRFPCQRFAG-MRVPVSSYSA-N 0 0 154.213 0.734 10 0 ACAERN CO[C@H](C)[C@@H](O)Cc1cnn(C)c1C 689844288 573309650 /nfs/dbraw/zinc/30/96/50/573309650.db2.gz PUGMPLFMNBYEGF-SCZZXKLOSA-N 0 0 198.266 0.667 10 0 ACAERN Cc1noc(C)c1-c1nc(N)no1 74304172 573309671 /nfs/dbraw/zinc/30/96/71/573309671.db2.gz LDQIJORJFOGVAT-UHFFFAOYSA-N 0 0 180.167 0.924 10 0 ACAERN Cc1coc([C@H]2CNCCC2=O)n1 74303842 573310778 /nfs/dbraw/zinc/31/07/78/573310778.db2.gz JIRDZTVXARYZAY-ZETCQYMHSA-N 0 0 180.207 0.629 10 0 ACAERN OCCCOCCNc1ncccn1 308546557 573311069 /nfs/dbraw/zinc/31/10/69/573311069.db2.gz OTAVRFLSFLAVFK-UHFFFAOYSA-N 0 0 197.238 0.288 10 0 ACAERN Cc1cncc(CN2CC(O)C2)c1 74305971 573311559 /nfs/dbraw/zinc/31/15/59/573311559.db2.gz YIAWUMGRZGJXGG-UHFFFAOYSA-N 0 0 178.235 0.567 10 0 ACAERN Cc1nn(C)cc1-c1nc(N)no1 74305411 573310395 /nfs/dbraw/zinc/31/03/95/573310395.db2.gz MVRFTOSECZSLLC-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cn1ccc([C@@H]2CC(=O)CCN2)n1 74305065 573310463 /nfs/dbraw/zinc/31/04/63/573310463.db2.gz HLDSTZAKMDYMCY-VIFPVBQESA-N 0 0 179.223 0.414 10 0 ACAERN C[C@H](C(N)=O)N(C)C(=O)C1CCC1 308343832 573310483 /nfs/dbraw/zinc/31/04/83/573310483.db2.gz STDZCWVKLZJLLB-ZCFIWIBFSA-N 0 0 184.239 0.119 10 0 ACAERN C=Cc1c(C)[nH]c(N)cc1=O 209764684 573310491 /nfs/dbraw/zinc/31/04/91/573310491.db2.gz MEKPAQQVACROJI-UHFFFAOYSA-N 0 0 150.181 0.909 10 0 ACAERN Cc1oc(N)c2c1C(=O)NC2 106719031 573310509 /nfs/dbraw/zinc/31/05/09/573310509.db2.gz WEVOMKVFTHHBEN-UHFFFAOYSA-N 0 0 152.153 0.414 10 0 ACAERN Cc1cnc([C@H]2CNCCC2=O)o1 74303839 573310513 /nfs/dbraw/zinc/31/05/13/573310513.db2.gz IJBDMJMRJGUOIE-ZETCQYMHSA-N 0 0 180.207 0.629 10 0 ACAERN COC(=O)[C@H]1NCCC[C@H]1C1CC1 238346704 573310529 /nfs/dbraw/zinc/31/05/29/573310529.db2.gz KCNMKFWEBJPBDB-IUCAKERBSA-N 0 0 183.251 0.938 10 0 ACAERN CNC(=O)NC(=O)c1cccnc1 238346788 573310552 /nfs/dbraw/zinc/31/05/52/573310552.db2.gz OERXTZNSBUBYAK-UHFFFAOYSA-N 0 0 179.179 0.151 10 0 ACAERN Nc1ncnnc1-c1cccnc1 259080959 573310575 /nfs/dbraw/zinc/31/05/75/573310575.db2.gz FZPNJTFZTZIVHT-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CNC(=O)NC(=O)c1sncc1C 238346828 573310583 /nfs/dbraw/zinc/31/05/83/573310583.db2.gz JVYJBWKCGGRYAA-UHFFFAOYSA-N 0 0 199.235 0.521 10 0 ACAERN C=CC1=C[C@@H](C(=O)OC)NC1 238346434 573310616 /nfs/dbraw/zinc/31/06/16/573310616.db2.gz GWTWRYNRAOYPPJ-ZETCQYMHSA-N 0 0 153.181 0.244 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2ncc[nH]2)N1 74305193 573310622 /nfs/dbraw/zinc/31/06/22/573310622.db2.gz AXSMTOATCGZIQY-POYBYMJQSA-N 0 0 179.223 0.792 10 0 ACAERN CN1CCC[C@@H](CCCO)C1=O 238345635 573310629 /nfs/dbraw/zinc/31/06/29/573310629.db2.gz IMGOYEJGPXFXOQ-QMMMGPOBSA-N 0 0 171.240 0.627 10 0 ACAERN CNc1n[nH]c(=O)n1-c1ccccc1 238346894 573310648 /nfs/dbraw/zinc/31/06/48/573310648.db2.gz OVRIKAJREQFLDY-UHFFFAOYSA-N 0 0 190.206 0.602 10 0 ACAERN Cc1ocnc1[C@@H]1CNCCC1=O 74303829 573310649 /nfs/dbraw/zinc/31/06/49/573310649.db2.gz XZEWPMZAAHIGCR-SSDOTTSWSA-N 0 0 180.207 0.629 10 0 ACAERN Cn1cnc([C@@H]2CC(=O)CCN2)c1 74305068 573310657 /nfs/dbraw/zinc/31/06/57/573310657.db2.gz QPGYTVONHCSOLQ-QMMMGPOBSA-N 0 0 179.223 0.414 10 0 ACAERN Cc1nc([C@@H]2CNCCC2=O)co1 74303827 573310672 /nfs/dbraw/zinc/31/06/72/573310672.db2.gz SCSHUZICMZUBPA-ZETCQYMHSA-N 0 0 180.207 0.629 10 0 ACAERN Cn1ccc([C@H]2CC(=O)CCN2)n1 74305066 573310692 /nfs/dbraw/zinc/31/06/92/573310692.db2.gz HLDSTZAKMDYMCY-SECBINFHSA-N 0 0 179.223 0.414 10 0 ACAERN C[C@H]1CC[C@H](NC=O)C1 117042122 573310739 /nfs/dbraw/zinc/31/07/39/573310739.db2.gz SFCXEKJZTKBAFJ-BQBZGAKWSA-N 0 0 127.187 0.921 10 0 ACAERN CC[C@@H](OC)[C@H](O)c1cncnc1 132498558 573310746 /nfs/dbraw/zinc/31/07/46/573310746.db2.gz VXRVBFPVFPHKPV-RKDXNWHRSA-N 0 0 182.223 0.935 10 0 ACAERN CCC[C@H]1C[C@]1(O)CS(C)(=O)=O 86202817 573310749 /nfs/dbraw/zinc/31/07/49/573310749.db2.gz IZUXZHQAELBEMU-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN COC(=O)/C=C/[C@@H](C)[C@H](C)O 238345317 573310825 /nfs/dbraw/zinc/31/08/25/573310825.db2.gz HJBOJEYYMMHPKM-ZVCMNORXSA-N 0 0 158.197 0.733 10 0 ACAERN Cc1coc([C@@H]2CC(=O)CCN2)n1 74303905 573310871 /nfs/dbraw/zinc/31/08/71/573310871.db2.gz UMDKHTQJEZAZMP-QMMMGPOBSA-N 0 0 180.207 0.977 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2ncc[nH]2)N1 74305196 573310883 /nfs/dbraw/zinc/31/08/83/573310883.db2.gz AXSMTOATCGZIQY-XPUUQOCRSA-N 0 0 179.223 0.792 10 0 ACAERN [NH3+]Cc1ncc(Cl)cc1C(=O)[O-] 258000870 573310922 /nfs/dbraw/zinc/31/09/22/573310922.db2.gz LUPCOUPKYLKPJY-UHFFFAOYSA-N 0 0 186.598 0.892 10 0 ACAERN COC(=O)[C@H]1NC(C)(C)O[C@@H]1C 238346106 573310949 /nfs/dbraw/zinc/31/09/49/573310949.db2.gz VWFRSFHGOANAFG-RITPCOANSA-N 0 0 173.212 0.272 10 0 ACAERN O=C1CN=C(Cc2ccccc2F)N1 236148866 573310958 /nfs/dbraw/zinc/31/09/58/573310958.db2.gz ZGHFRMKQCYYXDK-UHFFFAOYSA-N 0 0 192.193 0.897 10 0 ACAERN Cc1ncoc1[C@H]1CNCCC1=O 74303845 573310976 /nfs/dbraw/zinc/31/09/76/573310976.db2.gz KUMCVSIVHWQNAV-ZETCQYMHSA-N 0 0 180.207 0.629 10 0 ACAERN C[NH2+][C@H](C)c1nc(C(=O)[O-])co1 258627558 573311019 /nfs/dbraw/zinc/31/10/19/573311019.db2.gz XIEKIRVPZNWOCU-SCSAIBSYSA-N 0 0 170.168 0.653 10 0 ACAERN O=C1CCC[C@@H]2C[C@@H](O)CCN12 258001110 573311078 /nfs/dbraw/zinc/31/10/78/573311078.db2.gz LZCDZUXMTXYMQQ-SFYZADRCSA-N 0 0 169.224 0.522 10 0 ACAERN COC(=O)/C=C/[C@H](C)CO 238346090 573311118 /nfs/dbraw/zinc/31/11/18/573311118.db2.gz GVJYNQPRHHZBMA-YUDCMIJISA-N 0 0 144.170 0.344 10 0 ACAERN Cc1ncc([C@H]2CNCCC2=O)o1 74303848 573311147 /nfs/dbraw/zinc/31/11/47/573311147.db2.gz FJAUGSBFTFWTBH-ZETCQYMHSA-N 0 0 180.207 0.629 10 0 ACAERN CN1CCC[C@@H](CCO)C1=O 238345694 573311149 /nfs/dbraw/zinc/31/11/49/573311149.db2.gz UFMXSQZCWIZGQS-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN C[N@@H+]1CCC[C@]1(C)CC(=O)[O-] 259081588 573311154 /nfs/dbraw/zinc/31/11/54/573311154.db2.gz CPQGVDXDYYPITQ-MRVPVSSYSA-N 0 0 157.213 0.945 10 0 ACAERN CC(C)n1nc(C(=O)[O-])cc1C[NH3+] 258001050 573311171 /nfs/dbraw/zinc/31/11/71/573311171.db2.gz ZBIDFHOKZJJSKA-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN CNC(=O)c1cnc[nH]c1=S 238344900 573311189 /nfs/dbraw/zinc/31/11/89/573311189.db2.gz DZJINLIJZPEXLN-UHFFFAOYSA-N 0 0 169.209 0.499 10 0 ACAERN NC(=O)CCC[C@@H]1CC[C@@H](C(N)=O)C1 238643977 573311199 /nfs/dbraw/zinc/31/11/99/573311199.db2.gz KYCNEBYDRQRDQF-HTQZYQBOSA-N 0 0 198.266 0.544 10 0 ACAERN CC(C)(C)[NH2+]CC1(C(=O)[O-])COC1 258626406 573311236 /nfs/dbraw/zinc/31/12/36/573311236.db2.gz KDDKOLNJGNDSRG-UHFFFAOYSA-N 0 0 187.239 0.476 10 0 ACAERN O=C1NC[C@H](C[C@@H]2CCCO2)O1 258254922 573311239 /nfs/dbraw/zinc/31/12/39/573311239.db2.gz HSPRHTWKRYTAMV-BQBZGAKWSA-N 0 0 171.196 0.664 10 0 ACAERN C=Cc1ncnn1C 259414594 573311248 /nfs/dbraw/zinc/31/12/48/573311248.db2.gz SJAUJCQLRCYANB-UHFFFAOYSA-N 0 0 109.132 0.458 10 0 ACAERN CCCc1[nH]cnc1N 106773620 573311258 /nfs/dbraw/zinc/31/12/58/573311258.db2.gz SBHNKNGXLXYRGR-UHFFFAOYSA-N 0 0 125.175 0.944 10 0 ACAERN CC(C)C[C@@](C)(O)CON 258627670 573311269 /nfs/dbraw/zinc/31/12/69/573311269.db2.gz XKDKKBSORAKULY-SSDOTTSWSA-N 0 0 147.218 0.674 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)CC[C@H]1C 238346130 573311291 /nfs/dbraw/zinc/31/12/91/573311291.db2.gz HKJNMHRYFKHKFU-RQJHMYQMSA-N 0 0 185.223 0.464 10 0 ACAERN Cc1nc([C@H]2CNCCC2=O)co1 74303828 573311299 /nfs/dbraw/zinc/31/12/99/573311299.db2.gz SCSHUZICMZUBPA-SSDOTTSWSA-N 0 0 180.207 0.629 10 0 ACAERN CN1C[C@@H]2CC(=O)C[C@@H]2CC1=O 238346716 573311300 /nfs/dbraw/zinc/31/13/00/573311300.db2.gz OJAISCWMJRQIFA-RQJHMYQMSA-N 0 0 167.208 0.444 10 0 ACAERN O[C@H]1COC[C@@H]1c1ccns1 687983675 573311309 /nfs/dbraw/zinc/31/13/09/573311309.db2.gz PZVSTLJDIKXVOK-WDSKDSINSA-N 0 0 171.221 0.618 10 0 ACAERN Nc1cc(=O)n2c(F)cccc2n1 259606930 573311316 /nfs/dbraw/zinc/31/13/16/573311316.db2.gz DMPVJDOICZDIFN-UHFFFAOYSA-N 0 0 179.154 0.416 10 0 ACAERN COc1ccc(F)c(F)c1CNN 238346260 573311332 /nfs/dbraw/zinc/31/13/32/573311332.db2.gz ZOXRISUPZAEUBV-UHFFFAOYSA-N 0 0 188.177 0.937 10 0 ACAERN CNC(=O)NC(=O)c1ccncc1 238346808 573311358 /nfs/dbraw/zinc/31/13/58/573311358.db2.gz DOQDTPRWYOGNAM-UHFFFAOYSA-N 0 0 179.179 0.151 10 0 ACAERN C[C@H]1CC[C@@H](NC=O)C1 117042128 573311399 /nfs/dbraw/zinc/31/13/99/573311399.db2.gz SFCXEKJZTKBAFJ-NKWVEPMBSA-N 0 0 127.187 0.921 10 0 ACAERN O[C@@H]1COC[C@@H]1c1ccns1 687983664 573311415 /nfs/dbraw/zinc/31/14/15/573311415.db2.gz PZVSTLJDIKXVOK-NTSWFWBYSA-N 0 0 171.221 0.618 10 0 ACAERN Cn1cc([C@H]2CCCCN2N)cn1 74303199 573311418 /nfs/dbraw/zinc/31/14/18/573311418.db2.gz KEMZGJCWJJDKSG-SECBINFHSA-N 0 0 180.255 0.821 10 0 ACAERN Cc1oncc1-c1o[nH]c(=O)c1N 74302848 573311424 /nfs/dbraw/zinc/31/14/24/573311424.db2.gz LXAAIHCNXUSPFB-UHFFFAOYSA-N 0 0 181.151 0.926 10 0 ACAERN CN1C[C@@H]2CCC(=O)C[C@H]2CC1=O 238346861 573311434 /nfs/dbraw/zinc/31/14/34/573311434.db2.gz GXGVSPPKYRBOMC-YUMQZZPRSA-N 0 0 181.235 0.834 10 0 ACAERN COc1cc(CON)c(OC)cc1O 258255187 573311450 /nfs/dbraw/zinc/31/14/50/573311450.db2.gz YASVGTGAZOFRDO-UHFFFAOYSA-N 0 0 199.206 0.800 10 0 ACAERN C[C@@H](O)c1csc(CCO)n1 258253490 573311456 /nfs/dbraw/zinc/31/14/56/573311456.db2.gz WWEWNTZYGINURE-RXMQYKEDSA-N 0 0 173.237 0.731 10 0 ACAERN O=C([O-])Cc1ccc2n1CC[NH2+]C2 74303826 573311461 /nfs/dbraw/zinc/31/14/61/573311461.db2.gz GLJGQVSEYFPKPG-UHFFFAOYSA-N 0 0 180.207 0.218 10 0 ACAERN O=C1CCC[C@@H]2C[C@H](O)CCN12 258001104 573311716 /nfs/dbraw/zinc/31/17/16/573311716.db2.gz LZCDZUXMTXYMQQ-HTQZYQBOSA-N 0 0 169.224 0.522 10 0 ACAERN CC[C@H](O)Cc1ccn(C)n1 124046015 573311495 /nfs/dbraw/zinc/31/14/95/573311495.db2.gz YVAOIRFPCQRFAG-QMMMGPOBSA-N 0 0 154.213 0.734 10 0 ACAERN CC(=O)C[C@@]1(C(=O)[O-])CCC[NH2+]CC1 258001260 573311506 /nfs/dbraw/zinc/31/15/06/573311506.db2.gz GKFZZACHEKRBOD-SNVBAGLBSA-N 0 0 199.250 0.810 10 0 ACAERN O=CNCC(F)(F)C(F)(F)F 117042659 573311708 /nfs/dbraw/zinc/31/17/08/573311708.db2.gz RRZAASOIZZZPDE-UHFFFAOYSA-N 0 0 177.072 0.930 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2ncc[nH]2)N1 74305194 573311535 /nfs/dbraw/zinc/31/15/35/573311535.db2.gz AXSMTOATCGZIQY-SVRRBLITSA-N 0 0 179.223 0.792 10 0 ACAERN O[C@H]1COC[C@H]1c1ccns1 687983674 573311624 /nfs/dbraw/zinc/31/16/24/573311624.db2.gz PZVSTLJDIKXVOK-RITPCOANSA-N 0 0 171.221 0.618 10 0 ACAERN [NH3+][C@@H](c1cc[nH]c1)C1(C(=O)[O-])CC1 259413569 573311629 /nfs/dbraw/zinc/31/16/29/573311629.db2.gz MKRWXCHDZIYFIM-ZETCQYMHSA-N 0 0 180.207 0.879 10 0 ACAERN CC(C)C[C@](C)(O)CON 258627674 573311648 /nfs/dbraw/zinc/31/16/48/573311648.db2.gz XKDKKBSORAKULY-ZETCQYMHSA-N 0 0 147.218 0.674 10 0 ACAERN C[N@@H+]1CCC[C@@]1(C)CC(=O)[O-] 259081591 573311651 /nfs/dbraw/zinc/31/16/51/573311651.db2.gz CPQGVDXDYYPITQ-QMMMGPOBSA-N 0 0 157.213 0.945 10 0 ACAERN O=c1cc(OCC(F)F)nc[nH]1 236149253 573312582 /nfs/dbraw/zinc/31/25/82/573312582.db2.gz DQIBKGAZWCYWSD-UHFFFAOYSA-N 0 0 176.122 0.414 10 0 ACAERN Cn1cc([C@@H]2CCCCN2N)cn1 74303197 573312674 /nfs/dbraw/zinc/31/26/74/573312674.db2.gz KEMZGJCWJJDKSG-VIFPVBQESA-N 0 0 180.255 0.821 10 0 ACAERN CN1C[C@@H]2CCC(=O)C[C@@H]2CC1=O 238346846 573312670 /nfs/dbraw/zinc/31/26/70/573312670.db2.gz GXGVSPPKYRBOMC-JGVFFNPUSA-N 0 0 181.235 0.834 10 0 ACAERN Cc1n[nH]cc1-c1noc(CN)n1 74305435 573312542 /nfs/dbraw/zinc/31/25/42/573312542.db2.gz HXSCPJYUCJTQFP-UHFFFAOYSA-N 0 0 179.183 0.227 10 0 ACAERN COC(=O)C[C@@H]1C[C@@H](C)OC(=O)N1 238345136 573312665 /nfs/dbraw/zinc/31/26/65/573312665.db2.gz ZZIARMYBWLGFIO-RITPCOANSA-N 0 0 187.195 0.437 10 0 ACAERN Nc1cnn(-c2cccc(F)c2)n1 74306643 573312603 /nfs/dbraw/zinc/31/26/03/573312603.db2.gz XNEJWOQKIGPSJB-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN CCCC[NH2+][C@@H]1C[C@H]1C(=O)[O-] 259415634 573312612 /nfs/dbraw/zinc/31/26/12/573312612.db2.gz YWMHSCZQSFFSSB-RNFRBKRXSA-N 0 0 157.213 0.849 10 0 ACAERN Cn1nnc(C[C@](C)(O)C2(C)CC2)n1 236149333 573312633 /nfs/dbraw/zinc/31/26/33/573312633.db2.gz DHLNLHDYYDYACM-VIFPVBQESA-N 0 0 196.254 0.304 10 0 ACAERN [NH3+][C@H](c1cc[nH]c1)C1(C(=O)[O-])CC1 259413565 573313980 /nfs/dbraw/zinc/31/39/80/573313980.db2.gz MKRWXCHDZIYFIM-SSDOTTSWSA-N 0 0 180.207 0.879 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2C(=O)NC=C[C@H]21 238347040 573313993 /nfs/dbraw/zinc/31/39/93/573313993.db2.gz DFEHLKRTIVIAHU-FSDSQADBSA-N 0 0 181.191 0.055 10 0 ACAERN Nn1cnc2c1CCc1conc1-2 74308279 573313994 /nfs/dbraw/zinc/31/39/94/573313994.db2.gz OWOQYFHUMAUQJB-UHFFFAOYSA-N 0 0 176.179 0.351 10 0 ACAERN COc1cc(F)cc(C(N)=O)c1N 238351051 573316535 /nfs/dbraw/zinc/31/65/35/573316535.db2.gz HIDJMYPOZBSDAN-UHFFFAOYSA-N 0 0 184.170 0.515 10 0 ACAERN OC/C=C/[C@H]1CCOC1 86209950 573315170 /nfs/dbraw/zinc/31/51/70/573315170.db2.gz UTJIFVYMIIMELC-HIXXPVPXSA-N 0 0 128.171 0.571 10 0 ACAERN NC(=O)Oc1ncccc1N 117043470 573315173 /nfs/dbraw/zinc/31/51/73/573315173.db2.gz AEXTYZFQKYIOQP-UHFFFAOYSA-N 0 0 153.141 0.121 10 0 ACAERN C[C@@H](CCO)[NH2+][C@H](C)CCC(=O)[O-] 132516350 573315174 /nfs/dbraw/zinc/31/51/74/573315174.db2.gz KEXZTNZHZCOIAP-SFYZADRCSA-N 0 0 189.255 0.600 10 0 ACAERN CN1CCC[C@H](CCO)C1=O 238350560 573315187 /nfs/dbraw/zinc/31/51/87/573315187.db2.gz UFMXSQZCWIZGQS-SSDOTTSWSA-N 0 0 157.213 0.237 10 0 ACAERN CC(=O)C[C@]1(C(=O)[O-])CCC[NH2+]CC1 258001257 573315192 /nfs/dbraw/zinc/31/51/92/573315192.db2.gz GKFZZACHEKRBOD-JTQLQIEISA-N 0 0 199.250 0.810 10 0 ACAERN NNCNCc1ccccc1 258626382 573315243 /nfs/dbraw/zinc/31/52/43/573315243.db2.gz KBQZSMVKAJCWGD-UHFFFAOYSA-N 0 0 151.213 0.197 10 0 ACAERN O=C1CN=C(Cc2ccc(F)cc2)N1 236148581 573315253 /nfs/dbraw/zinc/31/52/53/573315253.db2.gz IHNOHAKAYZYUQE-UHFFFAOYSA-N 0 0 192.193 0.897 10 0 ACAERN CNc1nc(N)nc(N(C)C)c1N=O 238351820 573315256 /nfs/dbraw/zinc/31/52/56/573315256.db2.gz YLWCNLWBCJAOKQ-UHFFFAOYSA-N 0 0 196.214 0.564 10 0 ACAERN O=C([O-])C1(C2CC[NH2+]CC2)CC(O)C1 258001263 573315248 /nfs/dbraw/zinc/31/52/48/573315248.db2.gz GKJORQMDIQTJRU-UHFFFAOYSA-N 0 0 199.250 0.212 10 0 ACAERN CCc1c[nH]nc1NC(=O)CCCO 129479793 573315269 /nfs/dbraw/zinc/31/52/69/573315269.db2.gz VRIUGBSLQDYQJS-UHFFFAOYSA-N 0 0 197.238 0.683 10 0 ACAERN Cn1ccc(C[C@@]2(O)CCSC2)n1 124076220 573315300 /nfs/dbraw/zinc/31/53/00/573315300.db2.gz IBCROLHUYLDSDL-VIFPVBQESA-N 0 0 198.291 0.831 10 0 ACAERN CCC(=O)[C@H](C)N1C(=O)CCC1=O 82947931 573316922 /nfs/dbraw/zinc/31/69/22/573316922.db2.gz RHONAHOGHJSEHT-LURJTMIESA-N 0 0 183.207 0.503 10 0 ACAERN COC1=NC2=NC(=O)CN2C(C)=C1 238351740 573315409 /nfs/dbraw/zinc/31/54/09/573315409.db2.gz DSUIAINFOYFRBV-UHFFFAOYSA-N 0 0 179.179 0.752 10 0 ACAERN COC(=O)C[C@@]1(C)CCNC(=O)C1 238351534 573315419 /nfs/dbraw/zinc/31/54/19/573315419.db2.gz UZERSVVAOKAJGJ-VIFPVBQESA-N 0 0 185.223 0.466 10 0 ACAERN CON1C(=O)Cc2cc(O)ccc21 238351794 573315429 /nfs/dbraw/zinc/31/54/29/573315429.db2.gz RALLHWVWVIKJCV-UHFFFAOYSA-N 0 0 179.175 0.843 10 0 ACAERN [NH3+][C@H](CC(=O)C1CCC1)C(=O)[O-] 258627655 573315455 /nfs/dbraw/zinc/31/54/55/573315455.db2.gz XKCPKAKAHORSEW-ZCFIWIBFSA-N 0 0 171.196 0.158 10 0 ACAERN CC(C)C[C@@H](N)c1nc(N)no1 74311004 573315474 /nfs/dbraw/zinc/31/54/74/573315474.db2.gz AKVSAURFJSRUOB-RXMQYKEDSA-N 0 0 170.216 0.698 10 0 ACAERN COC(=O)c1cc(C)nc2cnnn12 231251894 573315484 /nfs/dbraw/zinc/31/54/84/573315484.db2.gz KMYDTCLJGYVWBO-UHFFFAOYSA-N 0 0 192.178 0.219 10 0 ACAERN OC/C=C/[C@H]1CCCOC1 86209761 573315495 /nfs/dbraw/zinc/31/54/95/573315495.db2.gz ANSZVOGARQLEBX-LKVYWMSASA-N 0 0 142.198 0.962 10 0 ACAERN CN1C[C@@H](c2cccs2)NCC1=O 106873377 573315509 /nfs/dbraw/zinc/31/55/09/573315509.db2.gz FAEGALYTYVOMMW-ZETCQYMHSA-N 0 0 196.275 0.851 10 0 ACAERN [NH3+][C@@H](CC(=O)C1CCC1)C(=O)[O-] 258627652 573315515 /nfs/dbraw/zinc/31/55/15/573315515.db2.gz XKCPKAKAHORSEW-LURJTMIESA-N 0 0 171.196 0.158 10 0 ACAERN CNc1nc(Cl)nc([C@@H](C)O)n1 238350693 573315516 /nfs/dbraw/zinc/31/55/16/573315516.db2.gz UVYAXYUKCKBQNX-GSVOUGTGSA-N 0 0 188.618 0.620 10 0 ACAERN C=C(NC(=O)C1CC1)C(=O)OC 238352195 573315533 /nfs/dbraw/zinc/31/55/33/573315533.db2.gz AEIXAFVDRUHALJ-UHFFFAOYSA-N 0 0 169.180 0.199 10 0 ACAERN Cc1c[nH]nc1NC(=O)CCCCO 129478669 573315577 /nfs/dbraw/zinc/31/55/77/573315577.db2.gz ZSPWSCDGTWSLPS-UHFFFAOYSA-N 0 0 197.238 0.819 10 0 ACAERN Cc1cnc(N)nc1-n1ccnc1 74308757 573315624 /nfs/dbraw/zinc/31/56/24/573315624.db2.gz OHFNZZMNDNMPTA-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC(C)C[C@H]1CNC(=O)[C@@H]1CO 215142503 573315703 /nfs/dbraw/zinc/31/57/03/573315703.db2.gz DYLTVGJLKIRNCL-JGVFFNPUSA-N 0 0 171.240 0.387 10 0 ACAERN CN1C[C@H](c2csc(N)n2)CC1=O 238352382 573315726 /nfs/dbraw/zinc/31/57/26/573315726.db2.gz NYVDFSHDMNGPCC-RXMQYKEDSA-N 0 0 197.263 0.671 10 0 ACAERN COc1cc(C)n2ncc(CO)c2n1 238351948 573315740 /nfs/dbraw/zinc/31/57/40/573315740.db2.gz JFZRRVYPJZSBCU-UHFFFAOYSA-N 0 0 193.206 0.539 10 0 ACAERN C[NH+](C)C[C@H](C(=O)[O-])[C@H]1CCOC1 258257397 573315751 /nfs/dbraw/zinc/31/57/51/573315751.db2.gz SZRHQVMFSOAJRR-YUMQZZPRSA-N 0 0 187.239 0.285 10 0 ACAERN Cn1cc(-c2ocnc2C=O)cn1 74307686 573315782 /nfs/dbraw/zinc/31/57/82/573315782.db2.gz MUUXMOIRRVMMMN-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN CCC(=O)[C@@H](C)n1ncccc1=O 82948169 573315783 /nfs/dbraw/zinc/31/57/83/573315783.db2.gz WCJLWVRAQFSQJV-SSDOTTSWSA-N 0 0 180.207 0.783 10 0 ACAERN NNCNc1ccccc1 258626354 573315792 /nfs/dbraw/zinc/31/57/92/573315792.db2.gz KANMIWKOSDJCSN-UHFFFAOYSA-N 0 0 137.186 0.519 10 0 ACAERN COC(=O)C[C@H]1CC[C@H](CO)O1 215145784 573315797 /nfs/dbraw/zinc/31/57/97/573315797.db2.gz HOQYMRQDRKXNCP-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@]1(C(=O)[O-])CC[NH2+]C12CC2 258627660 573315799 /nfs/dbraw/zinc/31/57/99/573315799.db2.gz XKDDBPYNRPNFDU-SSDOTTSWSA-N 0 0 155.197 0.603 10 0 ACAERN CCC(F)(F)C(=N)N 259084455 573315808 /nfs/dbraw/zinc/31/58/08/573315808.db2.gz CWORDIRTPWGYNL-UHFFFAOYSA-N 0 0 122.118 0.968 10 0 ACAERN O=C1CC2(CCCC2)[C@@H](CCO)N1 215144766 573315871 /nfs/dbraw/zinc/31/58/71/573315871.db2.gz WCVZVEWNWZHGBW-MRVPVSSYSA-N 0 0 183.251 0.818 10 0 ACAERN CN1C[C@H](c2cccs2)NCC1=O 106873375 573315883 /nfs/dbraw/zinc/31/58/83/573315883.db2.gz FAEGALYTYVOMMW-SSDOTTSWSA-N 0 0 196.275 0.851 10 0 ACAERN CC[C@H](N[C@H](C)CCO)C(=O)OC 132451114 573315910 /nfs/dbraw/zinc/31/59/10/573315910.db2.gz LBUIQRGVWJNLCR-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN Nn1cnc2c1CCc1c[nH]nc1-2 74308764 573315919 /nfs/dbraw/zinc/31/59/19/573315919.db2.gz NGTCCMZJOIYTIT-UHFFFAOYSA-N 0 0 175.195 0.086 10 0 ACAERN CCOC(OCC)c1cnnn1C 82951601 573315931 /nfs/dbraw/zinc/31/59/31/573315931.db2.gz PKJNVTXVIFNMMT-UHFFFAOYSA-N 0 0 185.227 0.887 10 0 ACAERN Nc1cnnc(C2CCC2)n1 259083959 573315947 /nfs/dbraw/zinc/31/59/47/573315947.db2.gz GGICCHCAXLXHSF-UHFFFAOYSA-N 0 0 150.185 0.721 10 0 ACAERN CC(C)C[C@H]1CNC(=O)[C@H]1CO 215142603 573315959 /nfs/dbraw/zinc/31/59/59/573315959.db2.gz DYLTVGJLKIRNCL-YUMQZZPRSA-N 0 0 171.240 0.387 10 0 ACAERN Nc1ncc(N)c(-c2ncc[nH]2)n1 74308167 573315977 /nfs/dbraw/zinc/31/59/77/573315977.db2.gz WKOMNXOEDQXNPN-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN CNc1nc(N(C)C)sc(=O)n1 238351294 573315991 /nfs/dbraw/zinc/31/59/91/573315991.db2.gz OVKBJSDKMUBYRL-UHFFFAOYSA-N 0 0 186.240 0.006 10 0 ACAERN C/C(=C\c1cncn1C)CO 86210202 573316010 /nfs/dbraw/zinc/31/60/10/573316010.db2.gz JDYZLWHBBWNKBW-XVNBXDOJSA-N 0 0 152.197 0.816 10 0 ACAERN Cn1nnc(C[C@@]2(O)C=CCCC2)n1 236151763 573316019 /nfs/dbraw/zinc/31/60/19/573316019.db2.gz XPGQKFCZKRQNTP-SECBINFHSA-N 0 0 194.238 0.224 10 0 ACAERN CC(=O)O[C@H]1COC=C[C@@H]1CCO 205751062 573316046 /nfs/dbraw/zinc/31/60/46/573316046.db2.gz CXAHTBNJYMSNTO-IUCAKERBSA-N 0 0 186.207 0.461 10 0 ACAERN CCC(=O)[C@@H](C)N1CCNC(=O)[C@@H]1C 82947770 573316073 /nfs/dbraw/zinc/31/60/73/573316073.db2.gz UEUJQIPPFQFTJA-SFYZADRCSA-N 0 0 198.266 0.174 10 0 ACAERN Cn1cc(-c2oncc2C=O)cn1 74307765 573316076 /nfs/dbraw/zinc/31/60/76/573316076.db2.gz VNFCVQQUBNFIBQ-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN C=CC1=CCC(=O)N[C@H]1C(=O)OC 238352128 573316077 /nfs/dbraw/zinc/31/60/77/573316077.db2.gz HZMBLAIXBNZDPQ-MRVPVSSYSA-N 0 0 181.191 0.160 10 0 ACAERN C[NH2+][C@@H](C)c1nc(C(=O)[O-])co1 258627555 573316090 /nfs/dbraw/zinc/31/60/90/573316090.db2.gz XIEKIRVPZNWOCU-BYPYZUCNSA-N 0 0 170.168 0.653 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+][C@H](C)CCO 132516572 573316101 /nfs/dbraw/zinc/31/61/01/573316101.db2.gz KEXZTNZHZCOIAP-JGVFFNPUSA-N 0 0 189.255 0.600 10 0 ACAERN CN1C[C@H](c2ccccn2)NC1=S 238352341 573316111 /nfs/dbraw/zinc/31/61/11/573316111.db2.gz KPXDVDULEGDCGF-MRVPVSSYSA-N 0 0 193.275 0.943 10 0 ACAERN C/C(=C\[C@H]1CCOC1)CO 86210341 573316134 /nfs/dbraw/zinc/31/61/34/573316134.db2.gz DCQWZNYLHYBWBA-RXLGXGPVSA-N 0 0 142.198 0.962 10 0 ACAERN CNc1nc(N(C)C)nc(=O)s1 238351123 573316135 /nfs/dbraw/zinc/31/61/35/573316135.db2.gz OOJLTNODZIATDK-UHFFFAOYSA-N 0 0 186.240 0.006 10 0 ACAERN CN1C(=O)CNC[C@@H]1c1cccs1 106873370 573316198 /nfs/dbraw/zinc/31/61/98/573316198.db2.gz KGAFQOFVYJNIJQ-SSDOTTSWSA-N 0 0 196.275 0.851 10 0 ACAERN CCC(=O)[C@H](C)N1CCNC(=O)[C@@H]1C 82947772 573316208 /nfs/dbraw/zinc/31/62/08/573316208.db2.gz UEUJQIPPFQFTJA-YUMQZZPRSA-N 0 0 198.266 0.174 10 0 ACAERN CC[C@H](NN1CCN(C)CC1)C1CC1 214339442 573316233 /nfs/dbraw/zinc/31/62/33/573316233.db2.gz QOKSSPDIGNCRNO-NSHDSACASA-N 0 0 197.326 0.927 10 0 ACAERN CON(CO)OCc1ccccc1 238351146 573316245 /nfs/dbraw/zinc/31/62/45/573316245.db2.gz RILPLFPOFSKCTH-UHFFFAOYSA-N 0 0 183.207 0.931 10 0 ACAERN C[C@H](O)C(=O)c1ccncc1 106866234 573316261 /nfs/dbraw/zinc/31/62/61/573316261.db2.gz LXMMOEOJDHCWRT-LURJTMIESA-N 0 0 151.165 0.645 10 0 ACAERN OC/C=C/[C@@H]1CCCOC1 86209764 573316273 /nfs/dbraw/zinc/31/62/73/573316273.db2.gz ANSZVOGARQLEBX-YUQHSTNDSA-N 0 0 142.198 0.962 10 0 ACAERN CNc1nc(N(C)C)ncc1N 238351261 573316274 /nfs/dbraw/zinc/31/62/74/573316274.db2.gz PLOOINVUACUUSP-UHFFFAOYSA-N 0 0 167.216 0.167 10 0 ACAERN O[C@H]1CCc2nnc(C3CC3)n2C1 258256319 573316282 /nfs/dbraw/zinc/31/62/82/573316282.db2.gz MQCWXYBVSHYPTI-ZETCQYMHSA-N 0 0 179.223 0.463 10 0 ACAERN Cn1ccc(C[C@]2(O)CCSC2)n1 124075950 573316288 /nfs/dbraw/zinc/31/62/88/573316288.db2.gz IBCROLHUYLDSDL-SECBINFHSA-N 0 0 198.291 0.831 10 0 ACAERN C1=NC=C2C=NC=C12 34744930 573316291 /nfs/dbraw/zinc/31/62/91/573316291.db2.gz YKPJEYXZEBLYCI-UHFFFAOYSA-N 0 0 104.112 0.923 10 0 ACAERN Cc1ccn(-c2cncnc2N)n1 74308796 573316295 /nfs/dbraw/zinc/31/62/95/573316295.db2.gz ULNFCZSAYKUZMI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCC(=O)[C@@H](C)n1cncn1 82947897 573316297 /nfs/dbraw/zinc/31/62/97/573316297.db2.gz ULOVEXVZBFPLCA-ZCFIWIBFSA-N 0 0 153.185 0.818 10 0 ACAERN CCC(=O)[C@@H](C)N1CCN(C)[C@H](C)C1 82947778 573316323 /nfs/dbraw/zinc/31/63/23/573316323.db2.gz UHGAFQKMKAMRFY-NXEZZACHSA-N 0 0 198.310 0.990 10 0 ACAERN COC(=O)[C@@H]1Cc2c(O)ccc(O)c21 238351552 573316334 /nfs/dbraw/zinc/31/63/34/573316334.db2.gz PTJNFDHPJNFQMI-ZCFIWIBFSA-N 0 0 194.186 0.911 10 0 ACAERN C/C(=C\c1cnn(C)c1)CO 86210195 573316338 /nfs/dbraw/zinc/31/63/38/573316338.db2.gz ZKDAFZCXYSUUMW-XVNBXDOJSA-N 0 0 152.197 0.816 10 0 ACAERN COC[C@@H](C)[NH2+]Cc1cnc(N)nc1 308550891 573316369 /nfs/dbraw/zinc/31/63/69/573316369.db2.gz XKFQVDSXYKYYFG-SSDOTTSWSA-N 0 0 196.254 0.183 10 0 ACAERN CCC(=O)[C@H](C)N1C(=O)[C@H]2C[C@H]2C1=O 82948305 573316374 /nfs/dbraw/zinc/31/63/74/573316374.db2.gz XRPPTTBFBGGCGT-LYFYHCNISA-N 0 0 195.218 0.359 10 0 ACAERN CNc1nc(F)nc(NC(C)C)n1 238351012 573316387 /nfs/dbraw/zinc/31/63/87/573316387.db2.gz NFSXZHCBAANDQG-UHFFFAOYSA-N 0 0 185.206 0.873 10 0 ACAERN Cc1cc[nH]c1-c1cnnc(N)n1 74308761 573316973 /nfs/dbraw/zinc/31/69/73/573316973.db2.gz DVDMJVXSVXDFTM-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN C[C@@H]1CC[C@@H](NC=O)C1 117042126 573316436 /nfs/dbraw/zinc/31/64/36/573316436.db2.gz SFCXEKJZTKBAFJ-RNFRBKRXSA-N 0 0 127.187 0.921 10 0 ACAERN C/C=C\[C@H](C[C@@H]1CCC(=O)N1)OC=O 215150931 573316441 /nfs/dbraw/zinc/31/64/41/573316441.db2.gz VKNWCROMVVXMFX-NFLJOPSSSA-N 0 0 197.234 0.773 10 0 ACAERN COc1cc(C)n2nc(N)nc2n1 238351864 573316470 /nfs/dbraw/zinc/31/64/70/573316470.db2.gz KZZPTDYUETXMDS-UHFFFAOYSA-N 0 0 179.183 0.024 10 0 ACAERN CCc1c[nH]nc1NC(=O)OCCO 129479586 573316525 /nfs/dbraw/zinc/31/65/25/573316525.db2.gz VSAQZJLRYCUFFZ-UHFFFAOYSA-N 0 0 199.210 0.513 10 0 ACAERN CNCc1ncc([C@@H]2C[C@H]2OC)o1 690042964 573316526 /nfs/dbraw/zinc/31/65/26/573316526.db2.gz LCWCGISVXMXCOG-RNFRBKRXSA-N 0 0 182.223 0.896 10 0 ACAERN C/C=C/Cn1ncn(C)c1=O 124070323 573316551 /nfs/dbraw/zinc/31/65/51/573316551.db2.gz UUVSNPVZIVLIOQ-ONEGZZNKSA-N 0 0 153.185 0.158 10 0 ACAERN CCC(=O)[C@H](C)N1CCNC(=O)CC1 82947706 573316567 /nfs/dbraw/zinc/31/65/67/573316567.db2.gz RJXUDIQPJSWIFL-QMMMGPOBSA-N 0 0 198.266 0.176 10 0 ACAERN CCCC[NH2+][C@@H]1C[C@@H]1C(=O)[O-] 259415629 573316581 /nfs/dbraw/zinc/31/65/81/573316581.db2.gz YWMHSCZQSFFSSB-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN COC(=O)[C@H](O)Cn1cnc(C)c1C 308552215 573316616 /nfs/dbraw/zinc/31/66/16/573316616.db2.gz XZWQBUBTSAOICG-MRVPVSSYSA-N 0 0 198.222 0.034 10 0 ACAERN CN[C@@H](NN)c1ccc2ncoc2c1 259413088 573316620 /nfs/dbraw/zinc/31/66/20/573316620.db2.gz 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/nfs/dbraw/zinc/31/66/99/573316699.db2.gz IMGOYEJGPXFXOQ-MRVPVSSYSA-N 0 0 171.240 0.627 10 0 ACAERN COc1cc(C=O)c(CON)cc1O 258003727 573316703 /nfs/dbraw/zinc/31/67/03/573316703.db2.gz GQVLGGUOIVVZIP-UHFFFAOYSA-N 0 0 197.190 0.604 10 0 ACAERN Cn1cnn(C/C=C/Cl)c1=O 124069340 573316704 /nfs/dbraw/zinc/31/67/04/573316704.db2.gz AFSLUFUPFHUVOM-NSCUHMNNSA-N 0 0 173.603 0.334 10 0 ACAERN Nc1ncc(CNCc2cocn2)o1 308551457 573316716 /nfs/dbraw/zinc/31/67/16/573316716.db2.gz XPDSHVZCZWHPNV-UHFFFAOYSA-N 0 0 194.194 0.535 10 0 ACAERN OCC1(c2ccco2)COC1 258628162 573316719 /nfs/dbraw/zinc/31/67/19/573316719.db2.gz QXGMQMPPJGFLGG-UHFFFAOYSA-N 0 0 154.165 0.540 10 0 ACAERN C/C(=C/CCCO)CO 231254716 573316797 /nfs/dbraw/zinc/31/67/97/573316797.db2.gz ZJXSAVDTYFOUAR-DAXSKMNVSA-N 0 0 130.187 0.698 10 0 ACAERN CNc1nc(C)nnc1C 259413859 573316810 /nfs/dbraw/zinc/31/68/10/573316810.db2.gz ZMHDHWAJRYKZCZ-UHFFFAOYSA-N 0 0 138.174 0.530 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2C(=O)NC=C[C@H]21 238350998 573316822 /nfs/dbraw/zinc/31/68/22/573316822.db2.gz DFEHLKRTIVIAHU-DSYKOEDSSA-N 0 0 181.191 0.055 10 0 ACAERN COc1cscc1[C@H]([NH3+])C(=O)[O-] 238351083 573316849 /nfs/dbraw/zinc/31/68/49/573316849.db2.gz KFRSCYYXYKZJPY-LURJTMIESA-N 0 0 187.220 0.841 10 0 ACAERN CN1C(=O)c2ccccc2[C@@H](O)C1=O 238351836 573316886 /nfs/dbraw/zinc/31/68/86/573316886.db2.gz UTMCYUXOUYSKKI-MRVPVSSYSA-N 0 0 191.186 0.332 10 0 ACAERN OC/C=C/[C@@H]1CCOC1 86209949 573316891 /nfs/dbraw/zinc/31/68/91/573316891.db2.gz UTJIFVYMIIMELC-QOHHWTFISA-N 0 0 128.171 0.571 10 0 ACAERN CC[C@@H](NN1CCN(C)CC1)C1CC1 214339503 573316993 /nfs/dbraw/zinc/31/69/93/573316993.db2.gz QOKSSPDIGNCRNO-LLVKDONJSA-N 0 0 197.326 0.927 10 0 ACAERN OC/C=C/C1CCOCC1 86209711 573316996 /nfs/dbraw/zinc/31/69/96/573316996.db2.gz JZYSXNORDZPNOH-OWOJBTEDSA-N 0 0 142.198 0.962 10 0 ACAERN CNC(=O)Nc1cc2n(n1)CCN2 238352514 573317000 /nfs/dbraw/zinc/31/70/00/573317000.db2.gz RHUSUKZDOAWVLE-UHFFFAOYSA-N 0 0 181.199 0.060 10 0 ACAERN CON1C(=O)Cc2c(N)cccc21 238351766 573317069 /nfs/dbraw/zinc/31/70/69/573317069.db2.gz SDGYTIMYNNYNMU-UHFFFAOYSA-N 0 0 178.191 0.719 10 0 ACAERN O=C1CCN[C@H](c2cncnc2)C1 74307405 573317071 /nfs/dbraw/zinc/31/70/71/573317071.db2.gz JRMPKLHFSPMJQE-VIFPVBQESA-N 0 0 177.207 0.470 10 0 ACAERN Nc1ccccc1-n1cc(C=O)nn1 258628030 573317095 /nfs/dbraw/zinc/31/70/95/573317095.db2.gz KYIRRFOIJPNVFC-UHFFFAOYSA-N 0 0 188.190 0.662 10 0 ACAERN CCOCC[C@H](CC[NH3+])C(=O)[O-] 132581895 573318371 /nfs/dbraw/zinc/31/83/71/573318371.db2.gz XYRUIOOPWJJRLG-ZETCQYMHSA-N 0 0 175.228 0.463 10 0 ACAERN C[C@H]1CCN[C@@H](CCCO)C1=O 215151563 573317108 /nfs/dbraw/zinc/31/71/08/573317108.db2.gz ZYXKTGNCOKUKMM-YUMQZZPRSA-N 0 0 171.240 0.326 10 0 ACAERN CN1C(=O)CNC[C@H]1c1cccs1 106873367 573317117 /nfs/dbraw/zinc/31/71/17/573317117.db2.gz KGAFQOFVYJNIJQ-ZETCQYMHSA-N 0 0 196.275 0.851 10 0 ACAERN CCC(=O)[C@@H](C)N1CCOCC1 82946721 573317120 /nfs/dbraw/zinc/31/71/20/573317120.db2.gz NEZYKIURJIUHKY-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN CCC(=O)[C@@H](C)N1CCCC1=O 82947955 573317128 /nfs/dbraw/zinc/31/71/28/573317128.db2.gz JAQXEBWHWVLGBA-SSDOTTSWSA-N 0 0 169.224 0.976 10 0 ACAERN CC(=O)CNC(=O)NCC(C)C 258302179 573317138 /nfs/dbraw/zinc/31/71/38/573317138.db2.gz WPPSHQNLMPAEJL-UHFFFAOYSA-N 0 0 172.228 0.531 10 0 ACAERN C[NH+](C)C[C@@H](C(=O)[O-])[C@@H]1CCOC1 258257390 573318373 /nfs/dbraw/zinc/31/83/73/573318373.db2.gz SZRHQVMFSOAJRR-HTQZYQBOSA-N 0 0 187.239 0.285 10 0 ACAERN COc1ccc(CNCNN)cc1F 259084646 573317180 /nfs/dbraw/zinc/31/71/80/573317180.db2.gz NASCWIMEYMQVGS-UHFFFAOYSA-N 0 0 199.229 0.345 10 0 ACAERN CON(C)[C@@H](O)C(C)C 238350528 573317214 /nfs/dbraw/zinc/31/72/14/573317214.db2.gz LZVOQSGEWRPYKI-LURJTMIESA-N 0 0 133.191 0.454 10 0 ACAERN CC(C)[C@@]([NH3+])(C(=O)[O-])c1cccn1C 106873226 573317215 /nfs/dbraw/zinc/31/72/15/573317215.db2.gz GZDYBBQLRCBWST-JTQLQIEISA-N 0 0 196.250 0.920 10 0 ACAERN O=c1[nH]cncc1-c1ccncc1F 236158608 573318385 /nfs/dbraw/zinc/31/83/85/573318385.db2.gz UJBCFIHESSBWHT-UHFFFAOYSA-N 0 0 191.165 0.971 10 0 ACAERN O=Cc1nonc1-c1ccccn1 74309012 573317230 /nfs/dbraw/zinc/31/72/30/573317230.db2.gz KTFGPTPPOABNDF-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN O=C1NC[C@@H](O)CN1Cc1ccco1 106873064 573317232 /nfs/dbraw/zinc/31/72/32/573317232.db2.gz NXGTXSZADYICCH-SSDOTTSWSA-N 0 0 196.206 0.166 10 0 ACAERN COCO[C@H](C)C[C@@H](C)O 238351298 573317235 /nfs/dbraw/zinc/31/72/35/573317235.db2.gz SLBWEEDVUJXMTR-RNFRBKRXSA-N 0 0 148.202 0.766 10 0 ACAERN C[NH+](C)C[C@H](C(=O)[O-])[C@@H]1CCOC1 258257395 573317249 /nfs/dbraw/zinc/31/72/49/573317249.db2.gz SZRHQVMFSOAJRR-SFYZADRCSA-N 0 0 187.239 0.285 10 0 ACAERN COc1n[nH]c(=O)c2cccc(N)c12 238351356 573317268 /nfs/dbraw/zinc/31/72/68/573317268.db2.gz HKTNEJQCEHKUQM-UHFFFAOYSA-N 0 0 191.190 0.514 10 0 ACAERN CNc1nc(NC(C)=O)ns1 238352330 573317276 /nfs/dbraw/zinc/31/72/76/573317276.db2.gz OREKCHIRJWKXQN-UHFFFAOYSA-N 0 0 172.213 0.538 10 0 ACAERN O=C1CCNC[C@@H]1c1cnccn1 74307371 573317279 /nfs/dbraw/zinc/31/72/79/573317279.db2.gz DNAFYZKXRWFYOL-SSDOTTSWSA-N 0 0 177.207 0.123 10 0 ACAERN CCC(=O)[C@@H](C)N1CCN(C)C1=O 82948159 573317291 /nfs/dbraw/zinc/31/72/91/573317291.db2.gz CCTVHZUUEKMEJT-SSDOTTSWSA-N 0 0 184.239 0.721 10 0 ACAERN Cc1ncc([C@@H](O)C(F)F)n1C 642830655 573317294 /nfs/dbraw/zinc/31/72/94/573317294.db2.gz SLCJHBDNAQXGIT-ZCFIWIBFSA-N 0 0 175.158 0.621 10 0 ACAERN Cc1ccn(-c2cnc(N)nc2)n1 74308794 573317301 /nfs/dbraw/zinc/31/73/01/573317301.db2.gz CAGKYFAYQMASBK-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCC(=O)[C@H](C)n1cccnc1=O 82947954 573317307 /nfs/dbraw/zinc/31/73/07/573317307.db2.gz IUAZDTSBEJGUEI-ZETCQYMHSA-N 0 0 180.207 0.783 10 0 ACAERN CC[C@H](OC)[C@@H](O)c1nccn1C 132578630 573317315 /nfs/dbraw/zinc/31/73/15/573317315.db2.gz HXYYHWBBMJKKPI-JGVFFNPUSA-N 0 0 184.239 0.879 10 0 ACAERN Cn1cccc1-c1cnnc(N)n1 74308760 573317328 /nfs/dbraw/zinc/31/73/28/573317328.db2.gz HULSTUKDUVDUPQ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CO[C@@H]1O[C@H](CO)CC=C1C 238351053 573317379 /nfs/dbraw/zinc/31/73/79/573317379.db2.gz BECBQPPZQSZHKL-JGVFFNPUSA-N 0 0 158.197 0.686 10 0 ACAERN CC[C@@H]1NCC(=O)N1CCC1CC1 129481255 573317431 /nfs/dbraw/zinc/31/74/31/573317431.db2.gz HGXWQHFBNYDWKC-SECBINFHSA-N 0 0 182.267 0.954 10 0 ACAERN CCCc1ccc(N)c(=O)n1C 258627704 573317463 /nfs/dbraw/zinc/31/74/63/573317463.db2.gz XKWYCEUMBMJNMW-UHFFFAOYSA-N 0 0 166.224 0.920 10 0 ACAERN CCC(=O)[C@@H](C)N1CCOC1=O 82948021 573317488 /nfs/dbraw/zinc/31/74/88/573317488.db2.gz FTCNQTVDVGJGPM-ZCFIWIBFSA-N 0 0 171.196 0.806 10 0 ACAERN Nc1ncc(N)c(-c2cc[nH]c2)n1 74308715 573317499 /nfs/dbraw/zinc/31/74/99/573317499.db2.gz IIXXVMUOILTLPD-UHFFFAOYSA-N 0 0 175.195 0.636 10 0 ACAERN O=C1CCN[C@@H](c2cncnc2)C1 74307407 573317517 /nfs/dbraw/zinc/31/75/17/573317517.db2.gz JRMPKLHFSPMJQE-SECBINFHSA-N 0 0 177.207 0.470 10 0 ACAERN CO[C@@H]1O[C@H](CO)C[C@@H]1F 238351160 573317522 /nfs/dbraw/zinc/31/75/22/573317522.db2.gz VWUXYUUGDWEFNO-HCWXCVPCSA-N 0 0 150.149 0.078 10 0 ACAERN O=C1CNCc2[nH]c3c(c21)CCC3 74308081 573317546 /nfs/dbraw/zinc/31/75/46/573317546.db2.gz WVESEAHDHFHCAS-UHFFFAOYSA-N 0 0 176.219 0.789 10 0 ACAERN C[C@@H](O)C[C@H](CCCC[NH3+])C(=O)[O-] 132583129 573317590 /nfs/dbraw/zinc/31/75/90/573317590.db2.gz AAPUUHUARIRRDT-SFYZADRCSA-N 0 0 189.255 0.587 10 0 ACAERN CN1C(=O)c2ccccc2[C@H](O)C1=O 238351054 573317591 /nfs/dbraw/zinc/31/75/91/573317591.db2.gz UTMCYUXOUYSKKI-QMMMGPOBSA-N 0 0 191.186 0.332 10 0 ACAERN OCCN1CCOc2cccc(O)c21 258301914 573317598 /nfs/dbraw/zinc/31/75/98/573317598.db2.gz WNYKEZJBKSIELX-UHFFFAOYSA-N 0 0 195.218 0.583 10 0 ACAERN CCC(=O)[C@@H](C)N1C(=O)C[C@H](C)C1=O 82948113 573317608 /nfs/dbraw/zinc/31/76/08/573317608.db2.gz MDYRJXNDZZGRFU-NKWVEPMBSA-N 0 0 197.234 0.749 10 0 ACAERN Cn1c(-c2cnco2)cnc1C=O 74307705 573317647 /nfs/dbraw/zinc/31/76/47/573317647.db2.gz JBERKLHXPAGXRH-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN COC(=O)C[C@@H]1CC[C@@H](CO)O1 215145835 573317682 /nfs/dbraw/zinc/31/76/82/573317682.db2.gz HOQYMRQDRKXNCP-BQBZGAKWSA-N 0 0 174.196 0.089 10 0 ACAERN c1ncc(NCc2c[nH]cn2)cn1 74308691 573317685 /nfs/dbraw/zinc/31/76/85/573317685.db2.gz FMQWGWMWVFOIOI-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN CCC(=O)[C@@H](C)n1cnccc1=O 82948235 573317725 /nfs/dbraw/zinc/31/77/25/573317725.db2.gz PFJJUJSYGFACQD-SSDOTTSWSA-N 0 0 180.207 0.783 10 0 ACAERN CNCc1ncc([C@H]2C[C@H]2OC)o1 690042957 573317781 /nfs/dbraw/zinc/31/77/81/573317781.db2.gz LCWCGISVXMXCOG-NKWVEPMBSA-N 0 0 182.223 0.896 10 0 ACAERN COCO[C@H](C)C[C@H](C)O 238351345 573317787 /nfs/dbraw/zinc/31/77/87/573317787.db2.gz SLBWEEDVUJXMTR-NKWVEPMBSA-N 0 0 148.202 0.766 10 0 ACAERN CCC(=O)[C@H](C)N1CCOCC1 82946724 573317832 /nfs/dbraw/zinc/31/78/32/573317832.db2.gz NEZYKIURJIUHKY-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN CN(CNN)CC(C)(C)C 259084356 573317847 /nfs/dbraw/zinc/31/78/47/573317847.db2.gz MWPUTMRYVQIZGP-UHFFFAOYSA-N 0 0 145.250 0.385 10 0 ACAERN CCN(CC)c1ccn(C)c(=O)c1N 106872338 573317899 /nfs/dbraw/zinc/31/78/99/573317899.db2.gz KFHAZCDWAPJSSN-UHFFFAOYSA-N 0 0 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Cc1ccccc1CNC(=O)C=O 258628939 573321593 /nfs/dbraw/zinc/32/15/93/573321593.db2.gz DEENNDZERPQJJK-UHFFFAOYSA-N 0 0 177.203 0.810 10 0 ACAERN C[C@H](O)n1cccc1 117048030 573321622 /nfs/dbraw/zinc/32/16/22/573321622.db2.gz OFMATQOFDVZKCS-LURJTMIESA-N 0 0 111.144 0.999 10 0 ACAERN Nc1noc([C@H]2CCCCN2)n1 74333991 573321629 /nfs/dbraw/zinc/32/16/29/573321629.db2.gz NNYDQXLHGQRWLI-RXMQYKEDSA-N 0 0 168.200 0.466 10 0 ACAERN CCC(=O)[C@H](C)S(C)(=O)=O 82954262 573321631 /nfs/dbraw/zinc/32/16/31/573321631.db2.gz AFTOBFXYVIVKKO-YFKPBYRVSA-N 0 0 164.226 0.399 10 0 ACAERN COC(F)(F)NC(F)(F)OC 238342052 573321632 /nfs/dbraw/zinc/32/16/32/573321632.db2.gz ANTDASHBJHVXSB-UHFFFAOYSA-N 0 0 177.097 0.969 10 0 ACAERN Cc1n[nH]c(C)c1NC(=O)OCCO 86232132 573321634 /nfs/dbraw/zinc/32/16/34/573321634.db2.gz RBAQRBWHALHPKB-UHFFFAOYSA-N 0 0 199.210 0.567 10 0 ACAERN O=C(Nc1ccncc1)OCCO 86232239 573321656 /nfs/dbraw/zinc/32/16/56/573321656.db2.gz JHJBNMQLEGVDOB-UHFFFAOYSA-N 0 0 182.179 0.622 10 0 ACAERN C[N@@H+]1[C@H]2CC[C@@H]1C[C@](O)(C(=O)[O-])C2 238342364 573321662 /nfs/dbraw/zinc/32/16/62/573321662.db2.gz YPXWSDBUAXNEMI-SRSLHRDFSA-N 0 0 185.223 0.059 10 0 ACAERN CC(C)(C)[C@H]([NH3+])CS(=O)(=O)[O-] 117130237 573321672 /nfs/dbraw/zinc/32/16/72/573321672.db2.gz WFCVURGXIVKLJS-RXMQYKEDSA-N 0 0 181.257 0.248 10 0 ACAERN Cc1cc(N)c(C(=O)[O-])c(N)[nH+]1 259606597 573321736 /nfs/dbraw/zinc/32/17/36/573321736.db2.gz DIHKUDCKQNYDAE-UHFFFAOYSA-N 0 0 167.168 0.253 10 0 ACAERN CNC(=O)c1ccc(O)c(OC)n1 238341582 573321770 /nfs/dbraw/zinc/32/17/70/573321770.db2.gz ABENLUOSUMEDFX-UHFFFAOYSA-N 0 0 182.179 0.155 10 0 ACAERN N=NC(N)N1CCCc2ccccc21 82955129 573321782 /nfs/dbraw/zinc/32/17/82/573321782.db2.gz ZTCIOJJMQHURTP-UHFFFAOYSA-N 0 0 190.250 0.837 10 0 ACAERN CON(C)C(=O)C1=CCCC[C@@H]1O 238341660 573321785 /nfs/dbraw/zinc/32/17/85/573321785.db2.gz ORWOWARXVRAFFT-QMMMGPOBSA-N 0 0 185.223 0.477 10 0 ACAERN OCCN1CCNc2cc(O)ccc21 258004430 573321791 /nfs/dbraw/zinc/32/17/91/573321791.db2.gz DYRYENSLFIHZDR-UHFFFAOYSA-N 0 0 194.234 0.616 10 0 ACAERN C[C@H](NN)C(=O)Nc1ccc(F)cc1 106874067 573321812 /nfs/dbraw/zinc/32/18/12/573321812.db2.gz MSZSIBMKPFFGMI-LURJTMIESA-N 0 0 197.213 0.616 10 0 ACAERN CNC(=[NH2+])c1ccccc1[O-] 117087973 573322454 /nfs/dbraw/zinc/32/24/54/573322454.db2.gz BRZFNJXEQRGPQS-UHFFFAOYSA-N 0 0 150.181 0.937 10 0 ACAERN CC(C)[C@H](O)C(C)(C)O 117097638 573321883 /nfs/dbraw/zinc/32/18/83/573321883.db2.gz GCQIRPJZONARRR-LURJTMIESA-N 0 0 132.203 0.774 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CC[C@H]1C1CCOCC1 86229377 573321884 /nfs/dbraw/zinc/32/18/84/573321884.db2.gz OZLCUNSRHKVACV-IUCAKERBSA-N 0 0 199.250 0.476 10 0 ACAERN CC(=O)[C@]1(Cl)CCCOC1=O 78018871 573321909 /nfs/dbraw/zinc/32/19/09/573321909.db2.gz OFVSZMUGHFVJEC-SSDOTTSWSA-N 0 0 176.599 0.890 10 0 ACAERN O=C1CCNC[C@H]1c1ccon1 74338146 573321929 /nfs/dbraw/zinc/32/19/29/573321929.db2.gz GQYVUVBXXQHUSB-LURJTMIESA-N 0 0 166.180 0.321 10 0 ACAERN O=C1CCN[C@@H](c2cnoc2)C1 74338229 573321948 /nfs/dbraw/zinc/32/19/48/573321948.db2.gz XHSJYGGVMWCNOS-MRVPVSSYSA-N 0 0 166.180 0.668 10 0 ACAERN Cc1cccc(N(C)C(N)N=N)c1 82955378 573321950 /nfs/dbraw/zinc/32/19/50/573321950.db2.gz RNCZKSGLFZQLJP-UHFFFAOYSA-N 0 0 178.239 0.829 10 0 ACAERN O=c1[nH]ccnc1-c1ccncc1F 236159375 573322001 /nfs/dbraw/zinc/32/20/01/573322001.db2.gz BBKNQHQZSTVHHH-UHFFFAOYSA-N 0 0 191.165 0.971 10 0 ACAERN CN[C@H](N)c1ccc2c(c1)ncn2C 259416436 573322010 /nfs/dbraw/zinc/32/20/10/573322010.db2.gz OUKFZTXMSYUSCP-JTQLQIEISA-N 0 0 190.250 0.750 10 0 ACAERN C[C@H](NN)C(=O)Nc1ccccc1F 106874062 573322013 /nfs/dbraw/zinc/32/20/13/573322013.db2.gz JZZGLYQCAZNDNY-LURJTMIESA-N 0 0 197.213 0.616 10 0 ACAERN CNC(=O)N1CC[C@@]2(C)OC(=O)C[C@H]12 238342177 573322025 /nfs/dbraw/zinc/32/20/25/573322025.db2.gz GIKXTVBCZSZHBX-IMTBSYHQSA-N 0 0 198.222 0.106 10 0 ACAERN Nc1noc(-c2cscn2)n1 74334669 573322041 /nfs/dbraw/zinc/32/20/41/573322041.db2.gz KKBRHEFJLHFISX-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN O=C(Nc1cccnc1)OCCO 86232029 573322043 /nfs/dbraw/zinc/32/20/43/573322043.db2.gz KTIBWJDDGAUYTA-UHFFFAOYSA-N 0 0 182.179 0.622 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+][C@@H](C2CCC2)CO1 717612608 573322047 /nfs/dbraw/zinc/32/20/47/573322047.db2.gz FNJHIJDKAWFVKV-RKDXNWHRSA-N 0 0 199.250 0.618 10 0 ACAERN CCC(=O)[C@H](C)S(=O)(=O)CC 82954278 573322067 /nfs/dbraw/zinc/32/20/67/573322067.db2.gz ZCSUFPODQDGARY-LURJTMIESA-N 0 0 178.253 0.789 10 0 ACAERN C[C@@H](O)n1cccc1 117048027 573322079 /nfs/dbraw/zinc/32/20/79/573322079.db2.gz OFMATQOFDVZKCS-ZCFIWIBFSA-N 0 0 111.144 0.999 10 0 ACAERN CNC(=O)N1CC[C@]2(C)OC(=O)C[C@@H]12 238342190 573322080 /nfs/dbraw/zinc/32/20/80/573322080.db2.gz GIKXTVBCZSZHBX-MUWHJKNJSA-N 0 0 198.222 0.106 10 0 ACAERN O=C(N[C@@H]1CC=CCC1)OCCO 86232837 573322085 /nfs/dbraw/zinc/32/20/85/573322085.db2.gz MJJZAAQJRANFPE-MRVPVSSYSA-N 0 0 185.223 0.814 10 0 ACAERN Cc1cc(-c2nc(N)no2)n[nH]1 74339626 573322116 /nfs/dbraw/zinc/32/21/16/573322116.db2.gz RKZKCICEPFPKMY-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN COC[C@@]1(O)CCCCCC1=O 238341170 573322119 /nfs/dbraw/zinc/32/21/19/573322119.db2.gz JHCPKQXVZSBSOA-VIFPVBQESA-N 0 0 172.224 0.897 10 0 ACAERN C[C@@H]1CNCC(=O)N1CC1CCCC1 106873613 573322124 /nfs/dbraw/zinc/32/21/24/573322124.db2.gz TUQQWGCMVSNORZ-SECBINFHSA-N 0 0 196.294 0.997 10 0 ACAERN COC(=O)c1ccnc(NC(C)=O)n1 117115836 573322134 /nfs/dbraw/zinc/32/21/34/573322134.db2.gz MDPRZHFSCRXBQT-UHFFFAOYSA-N 0 0 195.178 0.222 10 0 ACAERN O=C1CCNC[C@H]1c1ncco1 74338129 573322156 /nfs/dbraw/zinc/32/21/56/573322156.db2.gz ATLZWAYPTQYETK-ZCFIWIBFSA-N 0 0 166.180 0.321 10 0 ACAERN CN1C[C@H]2CCC(=O)C[C@H]2CC1=O 238352708 573322162 /nfs/dbraw/zinc/32/21/62/573322162.db2.gz GXGVSPPKYRBOMC-SFYZADRCSA-N 0 0 181.235 0.834 10 0 ACAERN O=C1CCNC[C@@H]1c1cnco1 74338143 573322172 /nfs/dbraw/zinc/32/21/72/573322172.db2.gz GELHHUBYYXMHOB-LURJTMIESA-N 0 0 166.180 0.321 10 0 ACAERN [NH3+][C@H]1CCC[C@@H]1c1cc(=O)[n-]o1 74334615 573322480 /nfs/dbraw/zinc/32/24/80/573322480.db2.gz BCZXSCGSELLBMU-WDSKDSINSA-N 0 0 168.196 0.975 10 0 ACAERN Cc1c[nH]nc1-c1nonc1N 74339691 573322201 /nfs/dbraw/zinc/32/22/01/573322201.db2.gz JIGQRBXMSCQXAF-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN N[C@H]1C(=O)Nc2cc(O)c(Cl)cc21 86232961 573322275 /nfs/dbraw/zinc/32/22/75/573322275.db2.gz CJYVQWDJPXPZPT-SSDOTTSWSA-N 0 0 198.609 0.998 10 0 ACAERN COCOCC[C@H](C)O 238342142 573322291 /nfs/dbraw/zinc/32/22/91/573322291.db2.gz DCWKARFXGXJHOK-LURJTMIESA-N 0 0 134.175 0.378 10 0 ACAERN C[C@H](O)C[C@H](CCCC[NH3+])C(=O)[O-] 132582903 573322305 /nfs/dbraw/zinc/32/23/05/573322305.db2.gz AAPUUHUARIRRDT-YUMQZZPRSA-N 0 0 189.255 0.587 10 0 ACAERN OCC1(Cc2ccc[nH]2)COC1 259416244 573322309 /nfs/dbraw/zinc/32/23/09/573322309.db2.gz OSFCKXKRLKYEHI-UHFFFAOYSA-N 0 0 167.208 0.566 10 0 ACAERN COC(=O)c1ccccc1[C@@H](O)CO 215151946 573322323 /nfs/dbraw/zinc/32/23/23/573322323.db2.gz FCSZHCZFFWDYQY-VIFPVBQESA-N 0 0 196.202 0.499 10 0 ACAERN CC(C)(O)CCN1CCC(=O)CC1 86236471 573322393 /nfs/dbraw/zinc/32/23/93/573322393.db2.gz CIIAKTXOSWDCIC-UHFFFAOYSA-N 0 0 185.267 0.812 10 0 ACAERN CO[C@@H]1OC[C@@H](CC(C)=O)O1 238342154 573323513 /nfs/dbraw/zinc/32/35/13/573323513.db2.gz CIBNPMJJWRJHOI-RNFRBKRXSA-N 0 0 160.169 0.311 10 0 ACAERN CN(C)[C@H](N)c1cccnc1 259419001 573323518 /nfs/dbraw/zinc/32/35/18/573323518.db2.gz HYPRRDWXMOWFSG-QMMMGPOBSA-N 0 0 151.213 0.601 10 0 ACAERN CNc1[nH]c(=O)cnc1C=O 238352829 573323305 /nfs/dbraw/zinc/32/33/05/573323305.db2.gz WFMMFTZDPZSUHQ-UHFFFAOYSA-N 0 0 153.141 0.036 10 0 ACAERN OCC[C@H]1C=NO[C@@]1(O)C(F)(F)F 197302155 573323570 /nfs/dbraw/zinc/32/35/70/573323570.db2.gz JRCPIXJOCIAIDF-CRCLSJGQSA-N 0 0 199.128 0.252 10 0 ACAERN CN1CCN(CCC(C)(C)O)C1=O 86234507 573323333 /nfs/dbraw/zinc/32/33/33/573323333.db2.gz COTPLRZKDBPBPG-UHFFFAOYSA-N 0 0 186.255 0.515 10 0 ACAERN C[C@]1(CCO)NC(=O)C2(CCCC2)O1 215158970 573323361 /nfs/dbraw/zinc/32/33/61/573323361.db2.gz FTBKWVYNSHCOHH-VIFPVBQESA-N 0 0 199.250 0.544 10 0 ACAERN O=C1CC[C@@H]2[C@@H](O)CCC[C@H]2O1 258629575 573323374 /nfs/dbraw/zinc/32/33/74/573323374.db2.gz XOJRJFZCKHZTHB-GJMOJQLCSA-N 0 0 170.208 0.853 10 0 ACAERN NOCC(=O)C1CCCC1 258629607 573323380 /nfs/dbraw/zinc/32/33/80/573323380.db2.gz XQMAFYBUCGOZAA-UHFFFAOYSA-N 0 0 143.186 0.636 10 0 ACAERN CCONCCC(C)(C)O 86236185 573323381 /nfs/dbraw/zinc/32/33/81/573323381.db2.gz NIXWQOWJCOCCKZ-UHFFFAOYSA-N 0 0 147.218 0.689 10 0 ACAERN COCOCC[C@@H](C)O 238341799 573323384 /nfs/dbraw/zinc/32/33/84/573323384.db2.gz DCWKARFXGXJHOK-ZCFIWIBFSA-N 0 0 134.175 0.378 10 0 ACAERN CNC(=O)c1ccc(OC)cc1C=O 238342041 573323414 /nfs/dbraw/zinc/32/34/14/573323414.db2.gz MAPNSWULOWQPNO-UHFFFAOYSA-N 0 0 193.202 0.867 10 0 ACAERN O=C1NC[C@@H](O)CN1C1CCCCC1 106875457 573323451 /nfs/dbraw/zinc/32/34/51/573323451.db2.gz PGGHTYOPOMODOP-SECBINFHSA-N 0 0 198.266 0.705 10 0 ACAERN CNC(=O)N1CC[C@]2(C)OC(=O)C[C@H]12 238342204 573323482 /nfs/dbraw/zinc/32/34/82/573323482.db2.gz GIKXTVBCZSZHBX-RCOVLWMOSA-N 0 0 198.222 0.106 10 0 ACAERN CON(C)C(=O)C1=CCCC[C@H]1O 238341680 573323592 /nfs/dbraw/zinc/32/35/92/573323592.db2.gz ORWOWARXVRAFFT-MRVPVSSYSA-N 0 0 185.223 0.477 10 0 ACAERN Cn1ncc(C[C@@H](O)CC2CCC2)n1 308548900 573323490 /nfs/dbraw/zinc/32/34/90/573323490.db2.gz WXBSBOUSHOJIQR-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN CC(C)C[C@H]1CNCC(=O)N1C1CC1 106873482 573323497 /nfs/dbraw/zinc/32/34/97/573323497.db2.gz OBPWCHJQJQOKKH-JTQLQIEISA-N 0 0 196.294 0.995 10 0 ACAERN COC(Cc1cc[nH]n1)OC 238341584 573323508 /nfs/dbraw/zinc/32/35/08/573323508.db2.gz ULNMEAJFRFWPRX-UHFFFAOYSA-N 0 0 156.185 0.571 10 0 ACAERN CO[C@H]1CC(=O)[C@@H](C)O1 238341180 573323576 /nfs/dbraw/zinc/32/35/76/573323576.db2.gz RKSRNRRMMATPIR-INEUFUBQSA-N 0 0 130.143 0.337 10 0 ACAERN CC(C)CCN1CCNS1(=O)=O 259085843 573327440 /nfs/dbraw/zinc/32/74/40/573327440.db2.gz DEVCDVULLMKSIM-UHFFFAOYSA-N 0 0 192.284 0.183 10 0 ACAERN CC(C)N1C(=O)[C@@H](C)NC(=O)[C@H]1C 82956276 573327533 /nfs/dbraw/zinc/32/75/33/573327533.db2.gz ILNUZNJKVWECCU-RNFRBKRXSA-N 0 0 184.239 0.130 10 0 ACAERN Nc1noc(-c2ccccn2)n1 74341570 573327630 /nfs/dbraw/zinc/32/76/30/573327630.db2.gz KSZVMBPPZPHGIU-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1ccnc(OCC2CC2)n1 117253891 573327670 /nfs/dbraw/zinc/32/76/70/573327670.db2.gz PFPIKEMQTKLGIA-UHFFFAOYSA-N 0 0 165.196 0.848 10 0 ACAERN CCC[C@H]1C(=O)N[C@H](C)C(=O)N1C 82956420 573327671 /nfs/dbraw/zinc/32/76/71/573327671.db2.gz RLNXFGQEAQLMRJ-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN CCOC(=O)[C@@H](F)OC 86241644 573327674 /nfs/dbraw/zinc/32/76/74/573327674.db2.gz AUPGPXFJCFUSQF-BYPYZUCNSA-N 0 0 136.122 0.492 10 0 ACAERN CC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N1C 82956190 573327712 /nfs/dbraw/zinc/32/77/12/573327712.db2.gz SRVYBJMABVFPEO-HTQZYQBOSA-N 0 0 198.266 0.378 10 0 ACAERN CNC(=O)N1C(=O)[C@@H]2CC[C@H]1C2 238343493 573327717 /nfs/dbraw/zinc/32/77/17/573327717.db2.gz DBBGSGNCFXBRSZ-RITPCOANSA-N 0 0 168.196 0.337 10 0 ACAERN CC(C)([NH3+])CS[C@H](F)C(=O)[O-] 86242774 573327542 /nfs/dbraw/zinc/32/75/42/573327542.db2.gz QNFSXZKTNKRROD-BYPYZUCNSA-N 0 0 181.232 0.837 10 0 ACAERN O=Cc1noc([C@@H]2CCCO2)n1 258002951 573327544 /nfs/dbraw/zinc/32/75/44/573327544.db2.gz MHJVQDOIFHZIGK-YFKPBYRVSA-N 0 0 168.152 0.734 10 0 ACAERN CCc1cc(NCCC(N)=O)ncn1 40765128 573327545 /nfs/dbraw/zinc/32/75/45/573327545.db2.gz PWNPCDRTOXUFCZ-UHFFFAOYSA-N 0 0 194.238 0.326 10 0 ACAERN O=C1CN(CC2CCCC2)C(=O)CN1 82956075 573327720 /nfs/dbraw/zinc/32/77/20/573327720.db2.gz GJULYHNPYDIEJT-UHFFFAOYSA-N 0 0 196.250 0.135 10 0 ACAERN CCC1([C@H](O)Cc2cn(C)nn2)CC1 308550519 573327643 /nfs/dbraw/zinc/32/76/43/573327643.db2.gz RNRNOJMZDNXHIP-SECBINFHSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@H]1NC(=O)[C@@](C)(C2CC2)N(C)C1=O 82956661 573327655 /nfs/dbraw/zinc/32/76/55/573327655.db2.gz PMAHWVZIZBCXQI-LHLIQPBNSA-N 0 0 196.250 0.132 10 0 ACAERN CNC(=O)N1CCC[C@H]2OC(=O)C[C@@H]21 238342928 573327677 /nfs/dbraw/zinc/32/76/77/573327677.db2.gz GPCYGSQQIKBAQD-NKWVEPMBSA-N 0 0 198.222 0.106 10 0 ACAERN CC[C@H]1C(=O)NC(C)(C)C(=O)N1C 82957048 573327679 /nfs/dbraw/zinc/32/76/79/573327679.db2.gz VLDLRZQWMPMNPE-LURJTMIESA-N 0 0 184.239 0.132 10 0 ACAERN CCN1C(=O)[C@@H](C)NC(=O)[C@@H]1C1CC1 82956486 573327750 /nfs/dbraw/zinc/32/77/50/573327750.db2.gz GRULRILNTVVDTF-SVRRBLITSA-N 0 0 196.250 0.132 10 0 ACAERN Nc1cnc(-c2cncnc2)o1 74341560 573327759 /nfs/dbraw/zinc/32/77/59/573327759.db2.gz DQVJRXLLFFKXMK-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN CO[C@H]1C=CC[C@H](C(C)=O)O1 238343851 573327767 /nfs/dbraw/zinc/32/77/67/573327767.db2.gz ZGRBOXMJRPIPLV-HTQZYQBOSA-N 0 0 156.181 0.893 10 0 ACAERN C[C@](O)(CO)[C@H]1CCCCO1 78037635 573327782 /nfs/dbraw/zinc/32/77/82/573327782.db2.gz BNGACAVEZWIEAL-SFYZADRCSA-N 0 0 160.213 0.299 10 0 ACAERN CCC[C@@H]1CC(=O)NC1=O 117272318 573327789 /nfs/dbraw/zinc/32/77/89/573327789.db2.gz LWLBBGCCSWKJLA-RXMQYKEDSA-N 0 0 141.170 0.449 10 0 ACAERN C=C(Br)C(=O)NC 197302169 573327792 /nfs/dbraw/zinc/32/77/92/573327792.db2.gz FPWUFWMDLLALDW-UHFFFAOYSA-N 0 0 164.002 0.641 10 0 ACAERN O=c1ccc(-c2ccncc2F)n[nH]1 236158051 573327798 /nfs/dbraw/zinc/32/77/98/573327798.db2.gz BVZHQISTJVHZIC-UHFFFAOYSA-N 0 0 191.165 0.971 10 0 ACAERN COC1=CC[C@H](OC)C[C@H]1O 238343948 573327836 /nfs/dbraw/zinc/32/78/36/573327836.db2.gz QPKFJCCVTRBQGL-NKWVEPMBSA-N 0 0 158.197 0.686 10 0 ACAERN CC[C@H]1NC(=O)[C@H](C2CC2)N(C)C1=O 82957350 573327125 /nfs/dbraw/zinc/32/71/25/573327125.db2.gz MQGRPFAJVLBONP-SFYZADRCSA-N 0 0 196.250 0.132 10 0 ACAERN C[C@@H]1NC(=O)[C@](C)(C2CC2)N(C)C1=O 82956660 573327136 /nfs/dbraw/zinc/32/71/36/573327136.db2.gz PMAHWVZIZBCXQI-WKEGUHRASA-N 0 0 196.250 0.132 10 0 ACAERN CC(C)(C)N1CC[C@@H](O)CC1=O 258002885 573327146 /nfs/dbraw/zinc/32/71/46/573327146.db2.gz MEKBYUFXPPGXIJ-SSDOTTSWSA-N 0 0 171.240 0.768 10 0 ACAERN CNC(=O)N1CCC[C@H]2OC(=O)C[C@H]21 238342942 573327165 /nfs/dbraw/zinc/32/71/65/573327165.db2.gz GPCYGSQQIKBAQD-RNFRBKRXSA-N 0 0 198.222 0.106 10 0 ACAERN CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N1CC 82956409 573327166 /nfs/dbraw/zinc/32/71/66/573327166.db2.gz NIEMZFDSZBBAPS-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN CCN1C(=O)[C@H](C)NC(=O)[C@@]1(C)CC 82956595 573327805 /nfs/dbraw/zinc/32/78/05/573327805.db2.gz XSUVTHJYTZGOLO-OIBJUYFYSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@H]1C(=O)N[C@](C)(C2CC2)C(=O)N1C 82958180 573327172 /nfs/dbraw/zinc/32/71/72/573327172.db2.gz CSOFVSDCTJUVKX-QUBYGPBYSA-N 0 0 196.250 0.132 10 0 ACAERN CCN1C(=O)[C@@](C)(CC)NC(=O)[C@H]1C 82957866 573327175 /nfs/dbraw/zinc/32/71/75/573327175.db2.gz LGIORQJLJWEMNA-GMSGAONNSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@@H]1C(=O)NC2(CCCC2)C(=O)N1C 82958067 573327183 /nfs/dbraw/zinc/32/71/83/573327183.db2.gz OIBYGTVZUMEEOU-SSDOTTSWSA-N 0 0 196.250 0.276 10 0 ACAERN NOC[C@H](F)C(F)(F)F 259418252 573327194 /nfs/dbraw/zinc/32/71/94/573327194.db2.gz SRDLWBJULXGVMJ-REOHCLBHSA-N 0 0 147.071 0.777 10 0 ACAERN COC(=O)C[C@@H]1CC[C@H]2CC(=O)N[C@H]21 143600547 573327211 /nfs/dbraw/zinc/32/72/11/573327211.db2.gz RPBAKXXWYGFBTQ-MHYGZLNHSA-N 0 0 197.234 0.464 10 0 ACAERN CCOC[C@H](O)c1ncc(C)cn1 132614396 573327224 /nfs/dbraw/zinc/32/72/24/573327224.db2.gz OVPSYDLCPBKRTO-QMMMGPOBSA-N 0 0 182.223 0.855 10 0 ACAERN CCN1C(=O)[C@@H](C)NC(=O)[C@@H]1C(C)C 82956452 573327226 /nfs/dbraw/zinc/32/72/26/573327226.db2.gz YNAJUJPXCYKANJ-SFYZADRCSA-N 0 0 198.266 0.378 10 0 ACAERN Cc1c[nH+]c(C)n1CCCO 143580140 573327258 /nfs/dbraw/zinc/32/72/58/573327258.db2.gz LKOQEFAMHITHCU-UHFFFAOYSA-N 0 0 154.213 0.882 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](C2CC2)N(C)C1=O 82957349 573327260 /nfs/dbraw/zinc/32/72/60/573327260.db2.gz MQGRPFAJVLBONP-JGVFFNPUSA-N 0 0 196.250 0.132 10 0 ACAERN CC(C)Cc1cc(N)nnc1N 258630025 573327295 /nfs/dbraw/zinc/32/72/95/573327295.db2.gz RAJOIVYCWCNHNY-UHFFFAOYSA-N 0 0 166.228 0.840 10 0 ACAERN CCCN1C(=O)[C@@H](CC)NC(=O)[C@H]1C 82957212 573327303 /nfs/dbraw/zinc/32/73/03/573327303.db2.gz NKAYHVHIFDZWMK-HTQZYQBOSA-N 0 0 198.266 0.522 10 0 ACAERN NNCC(=O)Nc1ccc(Cl)cc1 106877406 573327306 /nfs/dbraw/zinc/32/73/06/573327306.db2.gz NBLLISXBQDQDLZ-UHFFFAOYSA-N 0 0 199.641 0.742 10 0 ACAERN CCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1C 82956158 573327317 /nfs/dbraw/zinc/32/73/17/573327317.db2.gz WUQVBFOWHYWAMT-YUMQZZPRSA-N 0 0 198.266 0.378 10 0 ACAERN COC(=O)C[C@@H]1CC[C@@H](O)O1 238343909 573327319 /nfs/dbraw/zinc/32/73/19/573327319.db2.gz YTBZDWSJNVSAQU-WDSKDSINSA-N 0 0 160.169 0.047 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](C)CC[C@@H]1O 238344105 573327406 /nfs/dbraw/zinc/32/74/06/573327406.db2.gz VPHMZSAJOISUDC-RNJXMRFFSA-N 0 0 172.224 0.957 10 0 ACAERN C[C@H]([NH3+])CS[C@H](F)C(=O)[O-] 86242732 573327410 /nfs/dbraw/zinc/32/74/10/573327410.db2.gz PQWJJVXZVYJXLK-IMJSIDKUSA-N 0 0 167.205 0.447 10 0 ACAERN [NH3+]CCCS[C@@H](F)C(=O)[O-] 86242739 573327424 /nfs/dbraw/zinc/32/74/24/573327424.db2.gz SEMVTAZZLFREOP-SCSAIBSYSA-N 0 0 167.205 0.449 10 0 ACAERN CC(C)(NN)C(=O)N1CCCCCC1 106877110 573327812 /nfs/dbraw/zinc/32/78/12/573327812.db2.gz ZJHXAAHRYAGJEQ-UHFFFAOYSA-N 0 0 199.298 0.631 10 0 ACAERN CCC[C@@H]1NC(=O)[C@H](C)N(CC)C1=O 82956722 573327813 /nfs/dbraw/zinc/32/78/13/573327813.db2.gz TXVBFKMCWBYKEY-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@H]1NC(=O)[C@@H](C)N(CC)C1=O 82957184 573327446 /nfs/dbraw/zinc/32/74/46/573327446.db2.gz XJIIZHJBRGJQBY-RNFRBKRXSA-N 0 0 184.239 0.132 10 0 ACAERN O=C1C[C@@H](O)[C@H](C2CCCCC2)N1 143568989 573327448 /nfs/dbraw/zinc/32/74/48/573327448.db2.gz OEQCGGALHDXNEV-SCZZXKLOSA-N 0 0 183.251 0.816 10 0 ACAERN c1cc([C@H]2COCCN2)on1 74342961 573327460 /nfs/dbraw/zinc/32/74/60/573327460.db2.gz KZKLVXGXZGKWBN-ZCFIWIBFSA-N 0 0 154.169 0.336 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H](C)C(=O)N1CC 82956353 573327480 /nfs/dbraw/zinc/32/74/80/573327480.db2.gz YWYIBTQUPOAMIZ-NKWVEPMBSA-N 0 0 184.239 0.132 10 0 ACAERN COCc1cnc(CN)o1 74343279 573327484 /nfs/dbraw/zinc/32/74/84/573327484.db2.gz KKBMKZQKOPSMGK-UHFFFAOYSA-N 0 0 142.158 0.280 10 0 ACAERN [NH3+][C@H](C1CCC1)[C@H]1C[C@H]1C(=O)[O-] 259085099 573327490 /nfs/dbraw/zinc/32/74/90/573327490.db2.gz ADIRJWVGUKYKIS-XLPZGREQSA-N 0 0 169.224 0.835 10 0 ACAERN COC(OC)/C(C)=C(\C)CO 238343334 573327493 /nfs/dbraw/zinc/32/74/93/573327493.db2.gz PAUXZMYOYUIUBB-VOTSOKGWSA-N 0 0 160.213 0.934 10 0 ACAERN CCN1C(=O)C(C)(C)NC(=O)[C@@H]1C 82957010 573327515 /nfs/dbraw/zinc/32/75/15/573327515.db2.gz CVNPXCMSPYMZGN-LURJTMIESA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@H]1C(=O)N[C@H](CC)C(=O)N1C 82957254 573327520 /nfs/dbraw/zinc/32/75/20/573327520.db2.gz KHTAXFUYOASKGC-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](CC)N(C)C1=O 82957253 573327550 /nfs/dbraw/zinc/32/75/50/573327550.db2.gz KHTAXFUYOASKGC-NKWVEPMBSA-N 0 0 184.239 0.132 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)N(CC2CC2)C1=O 82956247 573327558 /nfs/dbraw/zinc/32/75/58/573327558.db2.gz GHEPGUFEBXKBLL-BQBZGAKWSA-N 0 0 196.250 0.132 10 0 ACAERN NOCc1cc2c(cc1O)COC2 258002871 573327570 /nfs/dbraw/zinc/32/75/70/573327570.db2.gz MECGKUMLMYKVQW-UHFFFAOYSA-N 0 0 181.191 0.813 10 0 ACAERN CCn1c(N)c(N)c(=S)[nH]c1=O 143614476 573327584 /nfs/dbraw/zinc/32/75/84/573327584.db2.gz UWGIFYHALWXZQT-UHFFFAOYSA-N 0 0 186.240 0.090 10 0 ACAERN CCC1(CC)NC(=O)[C@@H](C)N(C)C1=O 82958265 573327606 /nfs/dbraw/zinc/32/76/06/573327606.db2.gz WCNUAZLDICBLSR-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@@H](CO)Cc1nccn1C 689844878 573327625 /nfs/dbraw/zinc/32/76/25/573327625.db2.gz OIIABSAKVBNSBT-MRVPVSSYSA-N 0 0 168.240 0.981 10 0 ACAERN Nc1nc2cc(CO)ccc2o1 143602480 573327830 /nfs/dbraw/zinc/32/78/30/573327830.db2.gz CHTHZBNGDKTHAI-UHFFFAOYSA-N 0 0 164.164 0.902 10 0 ACAERN CCC[C@@H]1NC(=O)[C@@H](C)N(C)C1=O 82956732 573330441 /nfs/dbraw/zinc/33/04/41/573330441.db2.gz CGNQLHPRPGXETA-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN CNc1ncnc(Br)n1 238358845 573330796 /nfs/dbraw/zinc/33/07/96/573330796.db2.gz DVCVMBAYXWNNSB-UHFFFAOYSA-N 0 0 189.016 0.676 10 0 ACAERN CCCOC(=O)N(C)[C@@H](C)C(N)=O 78035123 573330800 /nfs/dbraw/zinc/33/08/00/573330800.db2.gz QZZRCDZFZVKEBC-LURJTMIESA-N 0 0 188.227 0.339 10 0 ACAERN Cc1cn2c(n1)CC[C@@H](O)C2 258631085 573330810 /nfs/dbraw/zinc/33/08/10/573330810.db2.gz XSBIIUBOVQBMKB-SSDOTTSWSA-N 0 0 152.197 0.499 10 0 ACAERN CNc1ncnc2nc(N)ncc12 238360050 573330812 /nfs/dbraw/zinc/33/08/12/573330812.db2.gz ACHNAWVKWRHFDW-UHFFFAOYSA-N 0 0 176.183 0.044 10 0 ACAERN CC[C@@H](C)CN1C(=O)CNC(=O)[C@@H]1C 82958689 573330934 /nfs/dbraw/zinc/33/09/34/573330934.db2.gz BOBILAGMGXJMJV-SFYZADRCSA-N 0 0 198.266 0.379 10 0 ACAERN Nc1ncccc1-n1cccn1 74341881 573330831 /nfs/dbraw/zinc/33/08/31/573330831.db2.gz KRVKBZAGJGPDEE-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN COC1(C)C=CC(O)C=C1 238358828 573330862 /nfs/dbraw/zinc/33/08/62/573330862.db2.gz LTOKBJXNSYYDQL-UHFFFAOYSA-N 0 0 140.182 0.878 10 0 ACAERN COC(=O)c1cc(Cl)c(N)nn1 238358500 573330869 /nfs/dbraw/zinc/33/08/69/573330869.db2.gz AVFLHWHYNBRRQP-UHFFFAOYSA-N 0 0 187.586 0.499 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1[NH2+]Cc1ccco1 259419324 573330876 /nfs/dbraw/zinc/33/08/76/573330876.db2.gz ZIABZBDTIUNHLQ-JGVFFNPUSA-N 0 0 181.191 0.842 10 0 ACAERN CO[C@H]1CCC(=O)C[C@H](O)C1 238344330 573330893 /nfs/dbraw/zinc/33/08/93/573330893.db2.gz BAIZSTXYGZJNEW-YUMQZZPRSA-N 0 0 158.197 0.505 10 0 ACAERN CC[C@H]1NC(=O)C[C@H](C)N(CC)C1=O 82960113 573330913 /nfs/dbraw/zinc/33/09/13/573330913.db2.gz NQQBJSMRUJNSNT-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN O=CC(=O)[C@@H]1CCCOC1 259420677 573330914 /nfs/dbraw/zinc/33/09/14/573330914.db2.gz SUJNNSZRVFYKRC-ZCFIWIBFSA-N 0 0 142.154 0.181 10 0 ACAERN CC[C@H]1NC(=O)[C@@H](CC)N(C)C1=O 82957252 573330108 /nfs/dbraw/zinc/33/01/08/573330108.db2.gz KHTAXFUYOASKGC-RNFRBKRXSA-N 0 0 184.239 0.132 10 0 ACAERN CCC[C@@H]1C(=O)N[C@H](C)C(=O)N1CC 82956407 573330112 /nfs/dbraw/zinc/33/01/12/573330112.db2.gz NIEMZFDSZBBAPS-HTQZYQBOSA-N 0 0 198.266 0.522 10 0 ACAERN Cn1ccnc1-c1oncc1N 74340548 573330118 /nfs/dbraw/zinc/33/01/18/573330118.db2.gz UBIPWHKXXQIQJJ-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C1=O 82957588 573330127 /nfs/dbraw/zinc/33/01/27/573330127.db2.gz CQFNYKWQFDDXJA-YUMQZZPRSA-N 0 0 198.266 0.378 10 0 ACAERN C[C@@H]1C(=O)N[C@H](C(C)(C)C)C(=O)N1C 82957474 573330164 /nfs/dbraw/zinc/33/01/64/573330164.db2.gz TVDDEOSBSKJQJM-RQJHMYQMSA-N 0 0 198.266 0.378 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C)O[C@@H](O)C1(C)C 238359029 573330187 /nfs/dbraw/zinc/33/01/87/573330187.db2.gz VMUPZYYDVAJZFG-GKROBHDKSA-N 0 0 188.223 0.539 10 0 ACAERN CCCN1C(=O)C(C)(C)NC(=O)[C@H]1C 82957027 573330196 /nfs/dbraw/zinc/33/01/96/573330196.db2.gz WVIFEJADTDWXQD-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@@H]1C(=O)N[C@H](C)C(=O)N1C(C)C 82956359 573330226 /nfs/dbraw/zinc/33/02/26/573330226.db2.gz PUJDXCNDAZNWRV-HTQZYQBOSA-N 0 0 198.266 0.520 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C(C)(C)C)N(C)C1=O 82956688 573330233 /nfs/dbraw/zinc/33/02/33/573330233.db2.gz JDQLLFWHNQOWMR-BQBZGAKWSA-N 0 0 198.266 0.378 10 0 ACAERN CCO[C@H](CC)[C@H](O)COC 132665592 573330236 /nfs/dbraw/zinc/33/02/36/573330236.db2.gz DALYXESDRYHZEX-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN NC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21 143599896 573330237 /nfs/dbraw/zinc/33/02/37/573330237.db2.gz VKMMTMDTANDJHB-QWWZWVQMSA-N 0 0 163.180 0.168 10 0 ACAERN CCCN1C(=O)[C@H](C)NC(=O)[C@H]1C 82956306 573330240 /nfs/dbraw/zinc/33/02/40/573330240.db2.gz INXFEINRSUSGGO-NKWVEPMBSA-N 0 0 184.239 0.132 10 0 ACAERN C[NH2+][C@@H](C)C(=O)c1cccnc1OC 308548982 573330247 /nfs/dbraw/zinc/33/02/47/573330247.db2.gz QRCOEFXEFNELCA-ZETCQYMHSA-N 0 0 194.234 0.881 10 0 ACAERN CC(C)N1C(=O)[C@H](C)NC(=O)[C@@H]1C 82956279 573330274 /nfs/dbraw/zinc/33/02/74/573330274.db2.gz ILNUZNJKVWECCU-BQBZGAKWSA-N 0 0 184.239 0.130 10 0 ACAERN [NH3+][C@@H]1CCc2o[n-]c(=O)c2C1 74342981 573330297 /nfs/dbraw/zinc/33/02/97/573330297.db2.gz BATSFPJXAVJFSU-SCSAIBSYSA-N 0 0 154.169 0.196 10 0 ACAERN Cn1ccc(C[C@@H](O)[C@@H]2CCCO2)n1 124098036 573330305 /nfs/dbraw/zinc/33/03/05/573330305.db2.gz WLGJGIFXICIFQF-ZJUUUORDSA-N 0 0 196.250 0.503 10 0 ACAERN CCN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H]1C 82956156 573330314 /nfs/dbraw/zinc/33/03/14/573330314.db2.gz WUQVBFOWHYWAMT-JGVFFNPUSA-N 0 0 198.266 0.378 10 0 ACAERN CNc1ncnc(SC)c1NC=O 238359278 573330323 /nfs/dbraw/zinc/33/03/23/573330323.db2.gz BPSSQTNFLHXHGN-UHFFFAOYSA-N 0 0 198.251 0.809 10 0 ACAERN CCN1C(=O)C(C)(C)NC(=O)C1(C)C 82957114 573330328 /nfs/dbraw/zinc/33/03/28/573330328.db2.gz IWKMZSVHPUTKIO-UHFFFAOYSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[C@@H]1NC(=O)[C@H](CC)N(C)C1=O 82956758 573330350 /nfs/dbraw/zinc/33/03/50/573330350.db2.gz OKRNQSBZULEGKK-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN CC(C)CN1C(=O)[C@H](C)NC(=O)[C@H]1C 82956273 573330357 /nfs/dbraw/zinc/33/03/57/573330357.db2.gz WMZUAQIJKHPEOC-JGVFFNPUSA-N 0 0 198.266 0.378 10 0 ACAERN CC[C@H]1NC(=O)C(C)(C)N(CC)C1=O 82957394 573330372 /nfs/dbraw/zinc/33/03/72/573330372.db2.gz PHZJKLFFTDZBKK-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN Cn1cncc1-c1ncoc1N 74340509 573330388 /nfs/dbraw/zinc/33/03/88/573330388.db2.gz SPDYEUCCNAUWGO-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN COc1cnc(C(C)=O)o1 74343281 573330393 /nfs/dbraw/zinc/33/03/93/573330393.db2.gz NSOBUQDEHHJYED-UHFFFAOYSA-N 0 0 141.126 0.886 10 0 ACAERN CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CC 82956410 573330398 /nfs/dbraw/zinc/33/03/98/573330398.db2.gz NIEMZFDSZBBAPS-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@H](C[NH3+])S[C@H](F)C(=O)[O-] 86242725 573330411 /nfs/dbraw/zinc/33/04/11/573330411.db2.gz OHXOSSBWXABNHH-DMTCNVIQSA-N 0 0 167.205 0.447 10 0 ACAERN CC[C@H]1C(=O)N[C@@](C)(CC)C(=O)N1C 82957893 573330457 /nfs/dbraw/zinc/33/04/57/573330457.db2.gz GRCAKHYFUMJMPE-XVKPBYJWSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[C@H]1C(=O)N[C@H](CC)C(=O)N1C 82957277 573330462 /nfs/dbraw/zinc/33/04/62/573330462.db2.gz NNNYOIYWUDUAIZ-SFYZADRCSA-N 0 0 198.266 0.522 10 0 ACAERN CN[C@@H](NN)c1ccc(OC)c(F)c1 259085295 573330466 /nfs/dbraw/zinc/33/04/66/573330466.db2.gz CVOAQHIRFJGWFU-VIFPVBQESA-N 0 0 199.229 0.516 10 0 ACAERN CNc1ncnc(NC)c1N(C)C=O 238359072 573330486 /nfs/dbraw/zinc/33/04/86/573330486.db2.gz SWJSPPCPLFMEEF-UHFFFAOYSA-N 0 0 195.226 0.153 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@H](C)N(C)C1=O 82957880 573330491 /nfs/dbraw/zinc/33/04/91/573330491.db2.gz 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CC(C)C[C@H]1NC(=O)C[C@H](C)NC1=O 82960530 573332876 /nfs/dbraw/zinc/33/28/76/573332876.db2.gz LUUKYPQVGQJNRB-JGVFFNPUSA-N 0 0 198.266 0.426 10 0 ACAERN C=Cc1nnnn1CC 259420593 573332882 /nfs/dbraw/zinc/33/28/82/573332882.db2.gz STJBDCNEGKVONC-UHFFFAOYSA-N 0 0 124.147 0.336 10 0 ACAERN CC[C@H]1NC(=O)[C@](C)(C2CC2)NC1=O 82960425 573332891 /nfs/dbraw/zinc/33/28/91/573332891.db2.gz LITYFFVPIZUQQY-XCBNKYQSSA-N 0 0 196.250 0.180 10 0 ACAERN CC[C@@]1(C)NC(=O)CCN(C)C1=O 82960265 573332911 /nfs/dbraw/zinc/33/29/11/573332911.db2.gz WRZHIGIYGZETSP-SECBINFHSA-N 0 0 184.239 0.133 10 0 ACAERN CCN1C(=O)[C@H](C)NC(=O)C[C@H]1C 82959732 573333328 /nfs/dbraw/zinc/33/33/28/573333328.db2.gz BHFODWWMQYCSPC-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN COC1(OC)CC(C)(C)OC[C@@H]1O 238360170 573332959 /nfs/dbraw/zinc/33/29/59/573332959.db2.gz BINXCVMWTKIPEM-ZETCQYMHSA-N 0 0 190.239 0.535 10 0 ACAERN CC[C@@H]1C(=O)NCC(=O)N1C(C)C 82958739 573332960 /nfs/dbraw/zinc/33/29/60/573332960.db2.gz WJRBCWHRQRBFIL-SSDOTTSWSA-N 0 0 184.239 0.132 10 0 ACAERN CNc1ncnc2c1N(C)CN2C 238359329 573332974 /nfs/dbraw/zinc/33/29/74/573332974.db2.gz NOJNNRFHEDNZPB-UHFFFAOYSA-N 0 0 179.227 0.362 10 0 ACAERN CC[C@@H](C)CN1CC(=O)N[C@@H](C)C1=O 82959291 573332976 /nfs/dbraw/zinc/33/29/76/573332976.db2.gz ALDZWIIIJOGQDA-SFYZADRCSA-N 0 0 198.266 0.379 10 0 ACAERN CCCN1C(=O)CNC(=O)[C@@]1(C)CC 82959059 573332986 /nfs/dbraw/zinc/33/29/86/573332986.db2.gz BCXLHSCXDYJMLH-SNVBAGLBSA-N 0 0 198.266 0.524 10 0 ACAERN CC[C@H](C)CNC(=O)C(F)(F)CN 308345903 573332992 /nfs/dbraw/zinc/33/29/92/573332992.db2.gz VFQVZYXWMOGXPD-LURJTMIESA-N 0 0 194.225 0.743 10 0 ACAERN C[C@@H]1CC(=O)N[C@H](C(C)(C)C)C(=O)N1 82960557 573332993 /nfs/dbraw/zinc/33/29/93/573332993.db2.gz XQFLOWBDOMYOLQ-SVRRBLITSA-N 0 0 198.266 0.426 10 0 ACAERN CCN1CCC(=O)N[C@](C)(CC)C1=O 82960259 573333000 /nfs/dbraw/zinc/33/30/00/573333000.db2.gz ZXEIXRCMDHWGSW-SNVBAGLBSA-N 0 0 198.266 0.524 10 0 ACAERN CC(C)[C@H]1NC(=O)C[C@H](C)NC1=O 82960500 573333009 /nfs/dbraw/zinc/33/30/09/573333009.db2.gz FDDQLKOCXCBFKQ-POYBYMJQSA-N 0 0 184.239 0.036 10 0 ACAERN CCN1C(=O)CNC(=O)[C@]1(C)CC 82959042 573333013 /nfs/dbraw/zinc/33/30/13/573333013.db2.gz XYLGFJIEINEFKO-VIFPVBQESA-N 0 0 184.239 0.133 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](C(C)C)NC1=O 82960284 573333025 /nfs/dbraw/zinc/33/30/25/573333025.db2.gz YVWHUNPOVITHMN-NKWVEPMBSA-N 0 0 184.239 0.036 10 0 ACAERN COC1(C)CC(=O)C1 238358859 573333027 /nfs/dbraw/zinc/33/30/27/573333027.db2.gz UDIAJESVOZTOPZ-UHFFFAOYSA-N 0 0 114.144 0.754 10 0 ACAERN CCN1C(=O)CNC(=O)[C@H]1CC(C)C 82958901 573333032 /nfs/dbraw/zinc/33/30/32/573333032.db2.gz SRJANOFQTRQKFX-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN Nc1cn([C@H]2CCCCO2)cnc1=O 258006379 573333033 /nfs/dbraw/zinc/33/30/33/573333033.db2.gz XJNVMGUSEIRXAS-MRVPVSSYSA-N 0 0 195.222 0.525 10 0 ACAERN CCN1CC(=O)N[C@@H](C(C)(C)C)C1=O 82959448 573333038 /nfs/dbraw/zinc/33/30/38/573333038.db2.gz BWVIZVVVCHDWBO-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@]1(C)NC(=O)[C@H](C(C)C)NC1=O 82960370 573333336 /nfs/dbraw/zinc/33/33/36/573333336.db2.gz ANHWTDJUBCJJGI-XVKPBYJWSA-N 0 0 198.266 0.426 10 0 ACAERN CC[C@]1(C)NC(=O)[C@@H](C2CC2)NC1=O 82960460 573333055 /nfs/dbraw/zinc/33/30/55/573333055.db2.gz QOQVGDYJXAIEQA-XCBNKYQSSA-N 0 0 196.250 0.180 10 0 ACAERN CC[C@H]1NC(=O)CN(C(C)C)C1=O 82959495 573333062 /nfs/dbraw/zinc/33/30/62/573333062.db2.gz DWGYQDUNULRYEF-SSDOTTSWSA-N 0 0 184.239 0.132 10 0 ACAERN C[C@@H]1CC(=O)NC2(CCCC2)C(=O)N1 82960547 573333069 /nfs/dbraw/zinc/33/30/69/573333069.db2.gz UVHGQFXQPDHBFO-SSDOTTSWSA-N 0 0 196.250 0.324 10 0 ACAERN CC[C@@H](C)[C@H]1C(=O)NCC(=O)N1CC 82958871 573333079 /nfs/dbraw/zinc/33/30/79/573333079.db2.gz PDIFVMOFNUZGKF-APPZFPTMSA-N 0 0 198.266 0.379 10 0 ACAERN CNc1ncnc2c(NC)ncnc12 238359604 573333080 /nfs/dbraw/zinc/33/30/80/573333080.db2.gz URDOQIAHUJGIMF-UHFFFAOYSA-N 0 0 190.210 0.503 10 0 ACAERN CC[C@@]1(C)NC(=O)C[C@H](C)NC1=O 82960583 573333115 /nfs/dbraw/zinc/33/31/15/573333115.db2.gz WVCCYNOQLZJGNP-IMTBSYHQSA-N 0 0 184.239 0.180 10 0 ACAERN CCc1nc(N)sc1N 74372026 573333128 /nfs/dbraw/zinc/33/31/28/573333128.db2.gz GQSVTXDPIYBRBZ-UHFFFAOYSA-N 0 0 143.215 0.870 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@H](C)N(CC)C1=O 82960112 573333134 /nfs/dbraw/zinc/33/31/34/573333134.db2.gz NQQBJSMRUJNSNT-SFYZADRCSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[C@H]1NC(=O)[C@@H](C2CC2)NC1=O 82960329 573333342 /nfs/dbraw/zinc/33/33/42/573333342.db2.gz XFQUXORGDQRIPL-HTQZYQBOSA-N 0 0 196.250 0.180 10 0 ACAERN CN1C(=O)[C@H](C2CC2)NC(=O)C1(C)C 82958454 573333141 /nfs/dbraw/zinc/33/31/41/573333141.db2.gz UQADQPJLIBDUGI-ZETCQYMHSA-N 0 0 196.250 0.132 10 0 ACAERN CCN1CC(=O)N[C@](C)(C2CC2)C1=O 82959426 573333146 /nfs/dbraw/zinc/33/31/46/573333146.db2.gz FCOOOTAOTYLTSR-SNVBAGLBSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@@H]1CC(=O)N[C@@H](C2CC2)C(=O)N1C 82960215 573333163 /nfs/dbraw/zinc/33/31/63/573333163.db2.gz DEKRUZDOTMNGJE-MUWHJKNJSA-N 0 0 196.250 0.132 10 0 ACAERN CCCN1C(=O)CNC(=O)[C@]1(C)CC 82959060 573333174 /nfs/dbraw/zinc/33/31/74/573333174.db2.gz BCXLHSCXDYJMLH-JTQLQIEISA-N 0 0 198.266 0.524 10 0 ACAERN CC[C@H]1NC(=O)CN(CC2CC2)C1=O 82959479 573333181 /nfs/dbraw/zinc/33/31/81/573333181.db2.gz SUMMLHZUHNQBTQ-MRVPVSSYSA-N 0 0 196.250 0.133 10 0 ACAERN COC1(C(=O)[O-])C[C@@H]2CC[C@H](C1)[NH2+]2 238358692 573333184 /nfs/dbraw/zinc/33/31/84/573333184.db2.gz YOLYQQAFKRTBTB-AVSFMBPQSA-N 0 0 185.223 0.371 10 0 ACAERN CC(C)C[C@H]1NC(=O)CCN(C)C1=O 82959837 573333190 /nfs/dbraw/zinc/33/31/90/573333190.db2.gz LDUAYLVXCIMYJJ-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CC(C)CN1C(=O)CNC(=O)C[C@H]1C 82959932 573333201 /nfs/dbraw/zinc/33/32/01/573333201.db2.gz CNNSBFRCNMGTNF-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@H]1NC(=O)[C@@H](C(C)C)NC1=O 82960283 573333209 /nfs/dbraw/zinc/33/32/09/573333209.db2.gz YVWHUNPOVITHMN-RNFRBKRXSA-N 0 0 184.239 0.036 10 0 ACAERN CC[C@H](C)[C@@H]1NC(=O)CN(CC)C1=O 82959180 573333225 /nfs/dbraw/zinc/33/32/25/573333225.db2.gz JIZDAMUFCSGMBP-CBAPKCEASA-N 0 0 198.266 0.379 10 0 ACAERN O=C([O-])c1cc(C[C@H]2CCC[NH2+]2)on1 259419282 573333234 /nfs/dbraw/zinc/33/32/34/573333234.db2.gz YGPNAUMGIVSBMG-ZCFIWIBFSA-N 0 0 196.206 0.667 10 0 ACAERN CCCCN1C(=O)CNC(=O)[C@H]1C 82958609 573333237 /nfs/dbraw/zinc/33/32/37/573333237.db2.gz WCQUPBXSBMZNSS-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN CC(=O)Nc1nc2cc(C)ccn2n1 74376659 573333243 /nfs/dbraw/zinc/33/32/43/573333243.db2.gz YKRHZUIBDJSMDX-UHFFFAOYSA-N 0 0 190.206 0.996 10 0 ACAERN COc1ccc2c(c1)O[C@@H](CO)CN2 143632246 573333248 /nfs/dbraw/zinc/33/32/48/573333248.db2.gz RBRLMHITZNBFEZ-MRVPVSSYSA-N 0 0 195.218 0.860 10 0 ACAERN CCCCN1CCC(=O)NCC1=O 82959844 573333250 /nfs/dbraw/zinc/33/32/50/573333250.db2.gz OPLBKYQQYLQGLI-UHFFFAOYSA-N 0 0 184.239 0.135 10 0 ACAERN CCCN1CC(=O)NC(C)(C)C1=O 82959362 573333284 /nfs/dbraw/zinc/33/32/84/573333284.db2.gz YHGJFRDEGDNFOY-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN CCN1C(=O)CNC(=O)C1(CC)CC 82959068 573333256 /nfs/dbraw/zinc/33/32/56/573333256.db2.gz ITEISIKXUXSTCG-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN CC[C@H](C)CN1C(=O)CNC(=O)[C@@H]1C 82958690 573333269 /nfs/dbraw/zinc/33/32/69/573333269.db2.gz BOBILAGMGXJMJV-YUMQZZPRSA-N 0 0 198.266 0.379 10 0 ACAERN COC(=O)C(=O)[C@H]1CCC(=O)C1 238359923 573333275 /nfs/dbraw/zinc/33/32/75/573333275.db2.gz VQQSILOFCTYLFW-YFKPBYRVSA-N 0 0 170.164 0.098 10 0 ACAERN CCC[C@H]1NC(=O)[C@](C)(CC)NC1=O 82960343 573333278 /nfs/dbraw/zinc/33/32/78/573333278.db2.gz XUAFWMVMKWOUGY-XCBNKYQSSA-N 0 0 198.266 0.570 10 0 ACAERN C[C@H](C(N)=O)c1cccc(N)c1 117435053 573334932 /nfs/dbraw/zinc/33/49/32/573334932.db2.gz ZYWGGOUJFMNVDL-LURJTMIESA-N 0 0 164.208 0.858 10 0 ACAERN Cc1cc(=O)n2[nH]c(=O)cc2[nH]1 106945119 573334952 /nfs/dbraw/zinc/33/49/52/573334952.db2.gz PVFZVKGWJFQRGA-UHFFFAOYSA-N 0 0 165.152 0.449 10 0 ACAERN C[C@@H]1CC(F)(F)CC(=O)N1 258633274 573334975 /nfs/dbraw/zinc/33/49/75/573334975.db2.gz XZJOCOPFRFISEN-SCSAIBSYSA-N 0 0 149.140 0.920 10 0 ACAERN COC(=O)C(=O)c1cc(O)cc(O)c1 238360271 573334981 /nfs/dbraw/zinc/33/49/81/573334981.db2.gz QKNVVIPHPSIAFR-UHFFFAOYSA-N 0 0 196.158 0.454 10 0 ACAERN CNC(=S)N(N)CC(C)C 238360254 573334997 /nfs/dbraw/zinc/33/49/97/573334997.db2.gz VKBMVWHECMJHMY-UHFFFAOYSA-N 0 0 161.274 0.322 10 0 ACAERN CC(=O)Nc1nc2ccc(O)cn2n1 74377048 573335041 /nfs/dbraw/zinc/33/50/41/573335041.db2.gz QWYBTGVTTDJDOL-UHFFFAOYSA-N 0 0 192.178 0.393 10 0 ACAERN CO[C@H](C)CCN1CCC(=O)CC1=O 308550618 573335061 /nfs/dbraw/zinc/33/50/61/573335061.db2.gz VXHQUQYIRIAFBM-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN Cc1nnn2cc(C=O)cnc12 258633294 573335062 /nfs/dbraw/zinc/33/50/62/573335062.db2.gz YAKSDYAURONHRJ-UHFFFAOYSA-N 0 0 162.152 0.245 10 0 ACAERN CC[C@@H](O)c1cc(C(N)=O)ccn1 143536304 573335079 /nfs/dbraw/zinc/33/50/79/573335079.db2.gz OWDMGAXEPXYDLO-MRVPVSSYSA-N 0 0 180.207 0.624 10 0 ACAERN COC1(OC)CC(C)(C)OC[C@H]1O 238360186 573335104 /nfs/dbraw/zinc/33/51/04/573335104.db2.gz BINXCVMWTKIPEM-SSDOTTSWSA-N 0 0 190.239 0.535 10 0 ACAERN C/C=C\C[NH2+]CCOCCC(=O)[O-] 308346235 573335107 /nfs/dbraw/zinc/33/51/07/573335107.db2.gz VNSMRQMQAHLYKS-IHWYPQMZSA-N 0 0 187.239 0.643 10 0 ACAERN CNC(=S)N(C)c1cnns1 238360181 573335112 /nfs/dbraw/zinc/33/51/12/573335112.db2.gz UUJHMGABRLBLCS-UHFFFAOYSA-N 0 0 188.281 0.479 10 0 ACAERN C[C@@H]1C(=NNS(C)(=O)=O)C[C@H]1C 393922036 573335121 /nfs/dbraw/zinc/33/51/21/573335121.db2.gz AWCLIFLPCGIVDC-RITPCOANSA-N 0 0 190.268 0.568 10 0 ACAERN FCCCn1nnnc1CNC1CC1 308560350 573335127 /nfs/dbraw/zinc/33/51/27/573335127.db2.gz VNKXSVQHZCKWSB-UHFFFAOYSA-N 0 0 199.233 0.285 10 0 ACAERN COC(=O)/C=C(/OC)[C@@H]1C[C@H]1CO 393584929 573335132 /nfs/dbraw/zinc/33/51/32/573335132.db2.gz PQPLPNPTCDFAEV-WDHJOPTISA-N 0 0 186.207 0.318 10 0 ACAERN [NH3+][C@@H]1C[C@H](F)CC[C@H]1C(=O)[O-] 258631281 573335136 /nfs/dbraw/zinc/33/51/36/573335136.db2.gz XULRCRAGCJOEQW-HSUXUTPPSA-N 0 0 161.176 0.537 10 0 ACAERN CCOC(=O)C[C@@H](O)c1conc1C 259608309 573335150 /nfs/dbraw/zinc/33/51/50/573335150.db2.gz DOCPLRRIAXIYPM-MRVPVSSYSA-N 0 0 199.206 0.970 10 0 ACAERN C(=C/c1ncc[nH]1)\c1cnon1 143554603 573335151 /nfs/dbraw/zinc/33/51/51/573335151.db2.gz GTPPKTPTLYLSDC-OWOJBTEDSA-N 0 0 162.152 0.963 10 0 ACAERN C1=CCN(CC[NH2+]C2COC2)CC1 308349982 573335160 /nfs/dbraw/zinc/33/51/60/573335160.db2.gz XWZWHDMZNMNNSH-UHFFFAOYSA-N 0 0 182.267 0.237 10 0 ACAERN CN[C@@H](C(=O)OC)c1ccc[nH]1 259089278 573335165 /nfs/dbraw/zinc/33/51/65/573335165.db2.gz OZOOZEJCYVQCCC-SSDOTTSWSA-N 0 0 168.196 0.448 10 0 ACAERN CO[C@H]1CN[C@@H](C(F)(F)F)CN1 238360265 573335188 /nfs/dbraw/zinc/33/51/88/573335188.db2.gz GTGUKWFVJMVMKS-UHNVWZDZSA-N 0 0 184.161 0.083 10 0 ACAERN CNC(=S)N(N)C1CCCCC1 238360233 573335207 /nfs/dbraw/zinc/33/52/07/573335207.db2.gz VBZKPCKIIKXTAN-UHFFFAOYSA-N 0 0 187.312 0.999 10 0 ACAERN CNc1ncnc2nonc12 238360217 573335230 /nfs/dbraw/zinc/33/52/30/573335230.db2.gz NIKCOKCZMGGUAA-UHFFFAOYSA-N 0 0 151.129 0.055 10 0 ACAERN CNc1ncnc2nnc(C)nc12 238360184 573335268 /nfs/dbraw/zinc/33/52/68/573335268.db2.gz FHPDGRSYRPUVHI-UHFFFAOYSA-N 0 0 176.183 0.165 10 0 ACAERN C[C@@H](O)CCCn1c(=O)cc[nH]c1=O 308560164 573335275 /nfs/dbraw/zinc/33/52/75/573335275.db2.gz DTLVDIXXJQQQKJ-SSDOTTSWSA-N 0 0 198.222 0.110 10 0 ACAERN CC(C)c1noc([C@]2(N)CCOC2)n1 82962755 573335290 /nfs/dbraw/zinc/33/52/90/573335290.db2.gz SAESOJNKHNSUHY-VIFPVBQESA-N 0 0 197.238 0.767 10 0 ACAERN CNc1ncnc2oc(C)nc12 238360294 573335291 /nfs/dbraw/zinc/33/52/91/573335291.db2.gz ZQEWXFJDCJREAW-UHFFFAOYSA-N 0 0 164.168 0.968 10 0 ACAERN Nc1cn([C@@H]2CCCCO2)cnc1=O 258006381 573335314 /nfs/dbraw/zinc/33/53/14/573335314.db2.gz XJNVMGUSEIRXAS-QMMMGPOBSA-N 0 0 195.222 0.525 10 0 ACAERN CNCc1nnc(NC2CC2)o1 74383811 573335328 /nfs/dbraw/zinc/33/53/28/573335328.db2.gz ALLKFLXELLQNNR-UHFFFAOYSA-N 0 0 168.200 0.363 10 0 ACAERN COCc1ccccc1[C@@H](O)CO 132786993 573335351 /nfs/dbraw/zinc/33/53/51/573335351.db2.gz ALXLZELNLCJCPM-JTQLQIEISA-N 0 0 182.219 0.859 10 0 ACAERN CC[C@H]1OCC[C@@H]1CO 86250886 573335360 /nfs/dbraw/zinc/33/53/60/573335360.db2.gz RTOXXAQGSJQXIZ-RNFRBKRXSA-N 0 0 130.187 0.794 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/nfs/dbraw/zinc/33/64/56/573336456.db2.gz AWCLIFLPCGIVDC-WDSKDSINSA-N 0 0 190.268 0.568 10 0 ACAERN COc1ccc(-c2nc(O)co2)cc1 238355944 573336280 /nfs/dbraw/zinc/33/62/80/573336280.db2.gz MUVVWAXTNSJDTD-UHFFFAOYSA-N 0 0 191.186 0.999 10 0 ACAERN CC[C@@H]1OCC[C@@H]1CO 86250888 573336290 /nfs/dbraw/zinc/33/62/90/573336290.db2.gz RTOXXAQGSJQXIZ-RQJHMYQMSA-N 0 0 130.187 0.794 10 0 ACAERN Cc1nnn(C2CCC2)c1N 258633354 573336292 /nfs/dbraw/zinc/33/62/92/573336292.db2.gz YBMXXQGZYJANLW-UHFFFAOYSA-N 0 0 152.201 0.894 10 0 ACAERN COC(=O)[C@@]12CC[C@@H](C1)[C@@H](O)C2 143530422 573336303 /nfs/dbraw/zinc/33/63/03/573336303.db2.gz KEIXYUXSIRUVRX-ZKWXMUAHSA-N 0 0 170.208 0.711 10 0 ACAERN COC(=O)[C@@H]1NCS[C@H]1C(C)C 238354176 573336322 /nfs/dbraw/zinc/33/63/22/573336322.db2.gz JDTVXTLCFHPOFH-RQJHMYQMSA-N 0 0 189.280 0.847 10 0 ACAERN CC[C@@](C)(O)C(F)(F)CN 258633280 573336333 /nfs/dbraw/zinc/33/63/33/573336333.db2.gz YABCZNDJFXYWCY-RXMQYKEDSA-N 0 0 153.172 0.741 10 0 ACAERN COCCCO[C@H]1CC(=O)[C@H]1OC 132770795 573336459 /nfs/dbraw/zinc/33/64/59/573336459.db2.gz DTLWNCQUWUQPFC-DTWKUNHWSA-N 0 0 188.223 0.396 10 0 ACAERN COC(=O)CNC[C@@H]1CCC=CO1 50267132 573336389 /nfs/dbraw/zinc/33/63/89/573336389.db2.gz HQPOJOPXWQPNMJ-QMMMGPOBSA-N 0 0 185.223 0.442 10 0 ACAERN CCC(=O)NC[C@@H]([NH3+])[C@H]1CCCO1 308560552 573336405 /nfs/dbraw/zinc/33/64/05/573336405.db2.gz FAAZHBIYAMVRLM-HTQZYQBOSA-N 0 0 186.255 0.019 10 0 ACAERN CC(=O)Nc1nc2n(n1)CCC[C@@H]2O 74380422 573336411 /nfs/dbraw/zinc/33/64/11/573336411.db2.gz QFNWRWAIOFPKNH-LURJTMIESA-N 0 0 196.210 0.064 10 0 ACAERN CN1Cc2c(N)nc(=O)[nH]c2C1(C)C 238355949 573336421 /nfs/dbraw/zinc/33/64/21/573336421.db2.gz AKJSQFNGKKJTEP-UHFFFAOYSA-N 0 0 194.238 0.445 10 0 ACAERN OC[C@@H]1CCO[C@H]1c1ccncn1 86251076 573336510 /nfs/dbraw/zinc/33/65/10/573336510.db2.gz HATSBCMZNGEGDU-IONNQARKSA-N 0 0 180.207 0.547 10 0 ACAERN CN1CC(=N)Nc2ccccc2C1=O 238355690 573336520 /nfs/dbraw/zinc/33/65/20/573336520.db2.gz NPVCQIPSSKYDML-UHFFFAOYSA-N 0 0 189.218 0.761 10 0 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/nfs/dbraw/zinc/33/85/07/573338507.db2.gz BHZIKSCBSYDEKZ-SECBINFHSA-N 0 0 195.222 0.521 10 0 ACAERN O[C@@H]1CCC[C@@H]1N1C[C@H](F)[C@H](F)C1 714674343 573338545 /nfs/dbraw/zinc/33/85/45/573338545.db2.gz KNMFORGLXAECHQ-UYXSQOIJSA-N 0 0 191.221 0.892 10 0 ACAERN NNc1onc2c1CCC2 107076792 573338546 /nfs/dbraw/zinc/33/85/46/573338546.db2.gz XYBBLDMPJDDWOV-UHFFFAOYSA-N 0 0 139.158 0.449 10 0 ACAERN OCc1ncc2cc(F)ccn12 258633336 573338548 /nfs/dbraw/zinc/33/85/48/573338548.db2.gz YBIMWYUEXYMTFL-UHFFFAOYSA-N 0 0 166.155 0.966 10 0 ACAERN C[C@@H](C[NH2+][C@H]1CC(=O)NC1=O)C1CC1 132767819 573338560 /nfs/dbraw/zinc/33/85/60/573338560.db2.gz IEUXXMZSCJUTPB-XPUUQOCRSA-N 0 0 196.250 0.037 10 0 ACAERN COC[C@@H](C)[C@@H](O)c1cnn(C)n1 308350564 573338675 /nfs/dbraw/zinc/33/86/75/573338675.db2.gz YBSYSXHKYAHQJW-HTRCEHHLSA-N 0 0 185.227 0.131 10 0 ACAERN Cc1[nH]oc(=NN)c1Cl 107077179 573338661 /nfs/dbraw/zinc/33/86/61/573338661.db2.gz GYCRGOVWHDOBGJ-UHFFFAOYSA-N 0 0 147.565 0.922 10 0 ACAERN 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132807638 573345071 /nfs/dbraw/zinc/34/50/71/573345071.db2.gz FOFGOPRKPOTZLG-IYSWYEEDSA-N 0 0 180.150 0.625 10 0 ACAERN COC1(OC)OC(C)(C)[C@H](O)[C@@H]1C 238362841 573345076 /nfs/dbraw/zinc/34/50/76/573345076.db2.gz DYARUOSQCKNBPM-NKWVEPMBSA-N 0 0 190.239 0.739 10 0 ACAERN NCc1ncn(C2CC2)n1 107115453 573345100 /nfs/dbraw/zinc/34/51/00/573345100.db2.gz WABLEASDYRTMLM-UHFFFAOYSA-N 0 0 138.174 0.072 10 0 ACAERN CCOCCO[C@H]1CC(=O)[C@H]1OC 132734434 573345217 /nfs/dbraw/zinc/34/52/17/573345217.db2.gz UCGXPCZVCIVQMT-DTWKUNHWSA-N 0 0 188.223 0.396 10 0 ACAERN CN(CC(C)(C)O)c1ccncn1 86274238 573345218 /nfs/dbraw/zinc/34/52/18/573345218.db2.gz FISLSASKZVTYAB-UHFFFAOYSA-N 0 0 181.239 0.684 10 0 ACAERN O=C([O-])[C@]1([C@H]2CCOC2)CCC[NH2+]1 258287583 573345222 /nfs/dbraw/zinc/34/52/22/573345222.db2.gz VOHBPBBUJNAKNL-IONNQARKSA-N 0 0 185.223 0.230 10 0 ACAERN O[C@H]1CCc2cnccc2C1 258634884 573345234 /nfs/dbraw/zinc/34/52/34/573345234.db2.gz YERMKIFOXKTOPV-VIFPVBQESA-N 0 0 149.193 0.931 10 0 ACAERN 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573346718 /nfs/dbraw/zinc/34/67/18/573346718.db2.gz VLIGDGPTHIGCIE-NKWVEPMBSA-N 0 0 176.212 0.350 10 0 ACAERN CNc1cccnc1C(=O)OC 117453351 573346808 /nfs/dbraw/zinc/34/68/08/573346808.db2.gz KOQUWEBRGTUYNL-UHFFFAOYSA-N 0 0 166.180 0.910 10 0 ACAERN C[C@H]1C(=O)CC(C)(C)NC1=O 107117918 573349085 /nfs/dbraw/zinc/34/90/85/573349085.db2.gz NGRMYRBWFWTWFG-YFKPBYRVSA-N 0 0 155.197 0.490 10 0 ACAERN CSc1ncnc(N)c1C=O 238365204 573349094 /nfs/dbraw/zinc/34/90/94/573349094.db2.gz PEQGWAULASUXQQ-UHFFFAOYSA-N 0 0 169.209 0.593 10 0 ACAERN COC(=O)c1ncn2cccc(N)c12 238365514 573349104 /nfs/dbraw/zinc/34/91/04/573349104.db2.gz YJUMIBFJZOSOTE-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN O=C1CC[C@@H]2COCC[C@H]2N1 107117982 573349114 /nfs/dbraw/zinc/34/91/14/573349114.db2.gz CDCGVHXWIGIVMG-RNFRBKRXSA-N 0 0 155.197 0.302 10 0 ACAERN CC(C)(C)Nc1c(N)c(=O)c1=O 117549419 573349390 /nfs/dbraw/zinc/34/93/90/573349390.db2.gz WUMRIHDBGPIJBW-UHFFFAOYSA-N 0 0 168.196 0.075 10 0 ACAERN CC[C@@H](CNC(=O)[C@@H](O)CC)OC 308360823 573348685 /nfs/dbraw/zinc/34/86/85/573348685.db2.gz MEGGXYWNWLWZBW-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1cncc(N)n1 235568264 573348702 /nfs/dbraw/zinc/34/87/02/573348702.db2.gz HUTLOZBWTXRBQG-NTSWFWBYSA-N 0 0 199.279 0.920 10 0 ACAERN CNC(=O)[C@@H](C[NH3+])Cc1ccco1 50303837 573348715 /nfs/dbraw/zinc/34/87/15/573348715.db2.gz UGYLMUGAYCSUCR-SSDOTTSWSA-N 0 0 182.223 0.143 10 0 ACAERN CO[C@@H](C(N)=O)c1cccc(O)c1 238365244 573348730 /nfs/dbraw/zinc/34/87/30/573348730.db2.gz ALMZDSNPQGQLRQ-MRVPVSSYSA-N 0 0 181.191 0.565 10 0 ACAERN COc1ccccc1C[S@@](N)=O 259610061 573348742 /nfs/dbraw/zinc/34/87/42/573348742.db2.gz DPTLFBORODAOLS-LBPRGKRZSA-N 0 0 185.248 0.818 10 0 ACAERN CSc1nccn1CCO 238364833 573348794 /nfs/dbraw/zinc/34/87/94/573348794.db2.gz WQKWCZIWOAGILC-UHFFFAOYSA-N 0 0 158.226 0.597 10 0 ACAERN CC(C)C(=O)CN1CCOC[C@H]1C 86276337 573348796 /nfs/dbraw/zinc/34/87/96/573348796.db2.gz KYLDVBVDAWPYRU-SECBINFHSA-N 0 0 185.267 0.932 10 0 ACAERN OC[C@H](F)C1CSC1 258635313 573348811 /nfs/dbraw/zinc/34/88/11/573348811.db2.gz YFXBGEUQFDJOQB-YFKPBYRVSA-N 0 0 136.191 0.680 10 0 ACAERN Cc1ccc(C(=O)OCCO)n1C 308357792 573348814 /nfs/dbraw/zinc/34/88/14/573348814.db2.gz BZRBVBQSBMWTFU-UHFFFAOYSA-N 0 0 183.207 0.483 10 0 ACAERN O=CNC[C@H]1CCCC[C@@H]1O 82992547 573348970 /nfs/dbraw/zinc/34/89/70/573348970.db2.gz MVLRDYFQZHCGHF-SFYZADRCSA-N 0 0 157.213 0.284 10 0 ACAERN CNC(=S)Nc1n[nH]c(C)n1 238365305 573348860 /nfs/dbraw/zinc/34/88/60/573348860.db2.gz SVKKHPXWMDYPIN-UHFFFAOYSA-N 0 0 171.229 0.029 10 0 ACAERN CN(CC(C)(C)O)c1ncccc1N 86273675 573348875 /nfs/dbraw/zinc/34/88/75/573348875.db2.gz CPFLNGAGFOUXAO-UHFFFAOYSA-N 0 0 195.266 0.871 10 0 ACAERN CC[C@H](F)CN(CC(N)=O)C(C)C 308360174 573348881 /nfs/dbraw/zinc/34/88/81/573348881.db2.gz LYOQWPSJDKLHNQ-QMMMGPOBSA-N 0 0 190.262 0.930 10 0 ACAERN CN(CC(C)(C)O)c1nncs1 86274239 573348886 /nfs/dbraw/zinc/34/88/86/573348886.db2.gz MKBMUVVFZKKORB-UHFFFAOYSA-N 0 0 187.268 0.745 10 0 ACAERN O=C1[C@@H](O)C[C@@H]2CCCCN12 107117938 573348896 /nfs/dbraw/zinc/34/88/96/573348896.db2.gz DXUBDMAIDGQOBG-BQBZGAKWSA-N 0 0 155.197 0.132 10 0 ACAERN CCN(C=O)CC(C)(C)O 86273837 573348900 /nfs/dbraw/zinc/34/89/00/573348900.db2.gz YLEZFKFRHZBKKF-UHFFFAOYSA-N 0 0 145.202 0.236 10 0 ACAERN COC(=O)NC[C@@H]1CCCC[C@@H]1O 82995109 573348905 /nfs/dbraw/zinc/34/89/05/573348905.db2.gz KXFOOWYDQWTXPY-YUMQZZPRSA-N 0 0 187.239 0.894 10 0 ACAERN CN1CC(O)(c2ccco2)C1 107117482 573348912 /nfs/dbraw/zinc/34/89/12/573348912.db2.gz NNCHSCCTTZLJAG-UHFFFAOYSA-N 0 0 153.181 0.413 10 0 ACAERN CC(C)C(=O)CN1CCCC1=O 86276788 573348922 /nfs/dbraw/zinc/34/89/22/573348922.db2.gz INSGEVCMZRRNPO-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN COC(F)(F)C(F)(F)CO 117578250 573348925 /nfs/dbraw/zinc/34/89/25/573348925.db2.gz ILUHDFNNECCMJZ-UHFFFAOYSA-N 0 0 162.082 0.853 10 0 ACAERN CNC(=O)[C@H](C[NH3+])Cc1ccc(C)o1 50303838 573348937 /nfs/dbraw/zinc/34/89/37/573348937.db2.gz JBHORXNQDNATBM-QMMMGPOBSA-N 0 0 196.250 0.451 10 0 ACAERN CONC(=O)/C=C\c1ccc(N)cc1 308360530 573348943 /nfs/dbraw/zinc/34/89/43/573348943.db2.gz GICPBVHIEMDJBD-DAXSKMNVSA-N 0 0 192.218 0.960 10 0 ACAERN C[C@@H]1C(=O)NCC(C)(C)C1=O 107117914 573348945 /nfs/dbraw/zinc/34/89/45/573348945.db2.gz OIXGILMISLHKFX-YFKPBYRVSA-N 0 0 155.197 0.348 10 0 ACAERN C[C@H]1CC(C)(C)C[C@@]12NC(=N)NC2=O 235569098 573348953 /nfs/dbraw/zinc/34/89/53/573348953.db2.gz YANOSWRGDLBWFE-QUBYGPBYSA-N 0 0 195.266 0.626 10 0 ACAERN CNC(=S)Nc1nncs1 238365427 573349052 /nfs/dbraw/zinc/34/90/52/573349052.db2.gz LNNIBZVBRXHRMT-UHFFFAOYSA-N 0 0 174.254 0.454 10 0 ACAERN COC(=O)NC[C@@H]1CCCC[C@H]1O 82995113 573349154 /nfs/dbraw/zinc/34/91/54/573349154.db2.gz KXFOOWYDQWTXPY-JGVFFNPUSA-N 0 0 187.239 0.894 10 0 ACAERN CC(C)CC1(O)CN(C)C1 107116145 573349422 /nfs/dbraw/zinc/34/94/22/573349422.db2.gz BECPBEYLFPYJGU-UHFFFAOYSA-N 0 0 143.230 0.709 10 0 ACAERN Cc1cn([C@@H](C)C2CC2)c(=O)c(=O)[nH]1 238366221 573349213 /nfs/dbraw/zinc/34/92/13/573349213.db2.gz GIVSQZZBZXWTPV-ZETCQYMHSA-N 0 0 194.234 0.816 10 0 ACAERN c1cc2c(ncc3nncn32)[nH]1 117569835 573349215 /nfs/dbraw/zinc/34/92/15/573349215.db2.gz JZZKMQFRSCBXPJ-UHFFFAOYSA-N 0 0 159.152 0.606 10 0 ACAERN O=C1C/C(=C\c2ccncc2)C(=O)N1 74520810 573349221 /nfs/dbraw/zinc/34/92/21/573349221.db2.gz ZENKWHZDSIHIFD-VMPITWQZSA-N 0 0 188.186 0.512 10 0 ACAERN O=C1C[C@@H]2CSC[C@H]2N1 107116073 573349227 /nfs/dbraw/zinc/34/92/27/573349227.db2.gz MQAKHUQPDYNRGO-RFZPGFLSSA-N 0 0 143.211 0.238 10 0 ACAERN [NH3+][C@@H]1[C@H]2CC[C@@H](C(=O)[O-])[C@H]21 107115714 573349241 /nfs/dbraw/zinc/34/92/41/573349241.db2.gz BRRJLWZDGAFCII-BGPJRJDNSA-N 0 0 141.170 0.054 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1ccnc(N)n1 235567966 573349256 /nfs/dbraw/zinc/34/92/56/573349256.db2.gz HOVIOAJHQVPMIE-NTSWFWBYSA-N 0 0 199.279 0.920 10 0 ACAERN C[C@H]1C(=O)NCC2(CC2)C1=O 107117468 573349292 /nfs/dbraw/zinc/34/92/92/573349292.db2.gz WVEYLXPFQOFCJP-RXMQYKEDSA-N 0 0 153.181 0.102 10 0 ACAERN O=C1CC[C@@]2(CCCOC2)N1 107117970 573349316 /nfs/dbraw/zinc/34/93/16/573349316.db2.gz HQRGUVWNBMWJNB-MRVPVSSYSA-N 0 0 155.197 0.446 10 0 ACAERN C=COCCONC 117533459 573349319 /nfs/dbraw/zinc/34/93/19/573349319.db2.gz JVKABYFVCOFJMU-UHFFFAOYSA-N 0 0 117.148 0.298 10 0 ACAERN COC[C@H](C)O[C@@H]1C[C@H](O)[C@@H]1OC 132900201 573349330 /nfs/dbraw/zinc/34/93/30/573349330.db2.gz MLVMDIFYMWQBLA-MAUMQABQSA-N 0 0 190.239 0.186 10 0 ACAERN COC(=O)[C@H]1C[C@@H](C2CC2)CCN1 238365295 573349339 /nfs/dbraw/zinc/34/93/39/573349339.db2.gz HJQRRPSDQNWJQC-DTWKUNHWSA-N 0 0 183.251 0.938 10 0 ACAERN COc1cccc(O)n1 100304668 573349343 /nfs/dbraw/zinc/34/93/43/573349343.db2.gz IGNIWPPQAFTEEF-UHFFFAOYSA-N 0 0 125.127 0.518 10 0 ACAERN CC(C)[C@]([NH3+])(CF)C(=O)[O-] 258635209 573349352 /nfs/dbraw/zinc/34/93/52/573349352.db2.gz YFSOBSOAKXYFDT-ZCFIWIBFSA-N 0 0 149.165 0.394 10 0 ACAERN CC[C@@H](C[NH3+])[N-]C(=O)C(F)(F)F 74534318 573349356 /nfs/dbraw/zinc/34/93/56/573349356.db2.gz XVLLJCKTHIYMTG-BYPYZUCNSA-N 0 0 184.161 0.402 10 0 ACAERN Nc1nc(Cl)c(C=O)o1 107116823 573349364 /nfs/dbraw/zinc/34/93/64/573349364.db2.gz MLTGRBYFCDXLNA-UHFFFAOYSA-N 0 0 146.533 0.723 10 0 ACAERN COC(=O)NC[C@H]1CCCC[C@H]1O 82995115 573349367 /nfs/dbraw/zinc/34/93/67/573349367.db2.gz KXFOOWYDQWTXPY-HTQZYQBOSA-N 0 0 187.239 0.894 10 0 ACAERN C=CS(=O)(=O)N1CCC(F)(F)C1 117570021 573349375 /nfs/dbraw/zinc/34/93/75/573349375.db2.gz FUPYSFKDOCPEAU-UHFFFAOYSA-N 0 0 197.206 0.801 10 0 ACAERN N#CNC[C@H]1CCCC[C@@H]1O 82995179 573349377 /nfs/dbraw/zinc/34/93/77/573349377.db2.gz NJQGALQJDWLRIS-SFYZADRCSA-N 0 0 154.213 0.608 10 0 ACAERN CO[C@@H]1COc2ccc(N)cc2C1=O 238365662 573349456 /nfs/dbraw/zinc/34/94/56/573349456.db2.gz FIHARJQLOQAIJT-SECBINFHSA-N 0 0 193.202 0.859 10 0 ACAERN CC(C)C(=O)CN1CCC(=O)CC1 86276513 573350366 /nfs/dbraw/zinc/35/03/66/573350366.db2.gz DQFDOFWNVQMSIB-UHFFFAOYSA-N 0 0 183.251 0.876 10 0 ACAERN CN(CC(C)(C)O)c1ncns1 86274211 573349502 /nfs/dbraw/zinc/34/95/02/573349502.db2.gz PRYPMOBDNQARPI-UHFFFAOYSA-N 0 0 187.268 0.745 10 0 ACAERN O=C1CC[C@H]2CCOC[C@H]2N1 107117988 573349523 /nfs/dbraw/zinc/34/95/23/573349523.db2.gz WRQQOSXRKYBYKR-NKWVEPMBSA-N 0 0 155.197 0.302 10 0 ACAERN C[C@H](OCC(C)(C)[NH3+])C(=O)[O-] 74526228 573349533 /nfs/dbraw/zinc/34/95/33/573349533.db2.gz ZNZAYSORFVAXNY-YFKPBYRVSA-N 0 0 161.201 0.213 10 0 ACAERN COC(=O)[C@@H](C)NCc1cn(C)cn1 308559022 573349534 /nfs/dbraw/zinc/34/95/34/573349534.db2.gz CYNZTQPPZXUTTD-SSDOTTSWSA-N 0 0 197.238 0.071 10 0 ACAERN CC[C@H](CNC(=O)[C@H](O)CC)OC 308360818 573349549 /nfs/dbraw/zinc/34/95/49/573349549.db2.gz MEGGXYWNWLWZBW-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN COc1ccc2[nH]nnc2c1N 238365709 573349554 /nfs/dbraw/zinc/34/95/54/573349554.db2.gz YKBDABZDBMIASP-UHFFFAOYSA-N 0 0 164.168 0.549 10 0 ACAERN CC[C@H](O)C(=O)NC[C@@H](CC)OC 308360822 573349571 /nfs/dbraw/zinc/34/95/71/573349571.db2.gz MEGGXYWNWLWZBW-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN Nc1cc(C[C@H]2CCOC2)n[nH]c1=O 259424786 573349582 /nfs/dbraw/zinc/34/95/82/573349582.db2.gz KMYFXAQXAJMZNR-ZCFIWIBFSA-N 0 0 195.222 0.343 10 0 ACAERN O=C1C[C@H]2CSC[C@H]2N1 107116076 573349598 /nfs/dbraw/zinc/34/95/98/573349598.db2.gz MQAKHUQPDYNRGO-CRCLSJGQSA-N 0 0 143.211 0.238 10 0 ACAERN CO[C@@H](C)/C=C/[C@H](C)O 238365750 573349600 /nfs/dbraw/zinc/34/96/00/573349600.db2.gz BHYPCHJBRJXMIB-UGLWGPHMSA-N 0 0 130.187 0.958 10 0 ACAERN O=C1CC[C@H]2COCC[C@@H]2N1 107117974 573349606 /nfs/dbraw/zinc/34/96/06/573349606.db2.gz CDCGVHXWIGIVMG-BQBZGAKWSA-N 0 0 155.197 0.302 10 0 ACAERN COC(=O)c1ncnc(C=O)c1F 238365556 573349632 /nfs/dbraw/zinc/34/96/32/573349632.db2.gz TVPXHONOMIMHFU-UHFFFAOYSA-N 0 0 184.126 0.215 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1cnc(N)cn1 235568235 573349656 /nfs/dbraw/zinc/34/96/56/573349656.db2.gz YGJGMQLFSPUVMA-NTSWFWBYSA-N 0 0 199.279 0.920 10 0 ACAERN COc1ccc(C(=O)[C@H](O)OC)cc1 78036371 573349663 /nfs/dbraw/zinc/34/96/63/573349663.db2.gz ZMVFGQZYRKPETJ-SNVBAGLBSA-N 0 0 196.202 0.843 10 0 ACAERN C[C@H](O)COC(=O)c1ncccc1N 308559233 573349673 /nfs/dbraw/zinc/34/96/73/573349673.db2.gz DCSFVYGFPBFPQH-LURJTMIESA-N 0 0 196.206 0.201 10 0 ACAERN CC(C)(C)[C@H](O)Cn1cnc(CO)c1 393663191 573349681 /nfs/dbraw/zinc/34/96/81/573349681.db2.gz ZZTNIEDEBGIOEQ-SECBINFHSA-N 0 0 198.266 0.782 10 0 ACAERN COCc1cccc([C@@H](O)CO)c1 132832348 573349688 /nfs/dbraw/zinc/34/96/88/573349688.db2.gz WXHWLKPXMXPMIU-JTQLQIEISA-N 0 0 182.219 0.859 10 0 ACAERN O=C1CC[C@H]2CCOC[C@@H]2N1 107117985 573351092 /nfs/dbraw/zinc/35/10/92/573351092.db2.gz WRQQOSXRKYBYKR-BQBZGAKWSA-N 0 0 155.197 0.302 10 0 ACAERN CN1CCCNc2c[nH]nc21 107117397 573349715 /nfs/dbraw/zinc/34/97/15/573349715.db2.gz BOFKUCHFDIOHHY-UHFFFAOYSA-N 0 0 152.201 0.662 10 0 ACAERN Cc1nn(C)c(NCC[C@H](C)O)c1N 82991446 573349717 /nfs/dbraw/zinc/34/97/17/573349717.db2.gz AHYPDWMERDUDKQ-LURJTMIESA-N 0 0 198.270 0.494 10 0 ACAERN O=C(Cc1ccc[nH]1)NCC(F)F 308358446 573349735 /nfs/dbraw/zinc/34/97/35/573349735.db2.gz BTDDPXBFDDAYCE-UHFFFAOYSA-N 0 0 188.177 0.939 10 0 ACAERN CCc1ccc(NC#N)nn1 259424429 573349739 /nfs/dbraw/zinc/34/97/39/573349739.db2.gz WYSVCTSKFYRZTF-UHFFFAOYSA-N 0 0 148.169 0.932 10 0 ACAERN COCc1cccc([C@H](O)CO)c1 132832142 573349754 /nfs/dbraw/zinc/34/97/54/573349754.db2.gz WXHWLKPXMXPMIU-SNVBAGLBSA-N 0 0 182.219 0.859 10 0 ACAERN CN(CC(C)(C)O)c1ccc(N)nc1 86273665 573349763 /nfs/dbraw/zinc/34/97/63/573349763.db2.gz GLRXCVBCDCMBGM-UHFFFAOYSA-N 0 0 195.266 0.871 10 0 ACAERN Cc1[nH]nc(C(=O)OCCO)c1C 308360566 573349769 /nfs/dbraw/zinc/34/97/69/573349769.db2.gz DFAALOFKPQZGQR-UHFFFAOYSA-N 0 0 184.195 0.176 10 0 ACAERN C[C@@H](O)CCNc1nncs1 82997600 573349770 /nfs/dbraw/zinc/34/97/70/573349770.db2.gz LNKQRSPVINDCMB-RXMQYKEDSA-N 0 0 173.241 0.721 10 0 ACAERN CSc1ncnc(N)c1NC=O 238365225 573349791 /nfs/dbraw/zinc/34/97/91/573349791.db2.gz UINWMLJFGKLONS-UHFFFAOYSA-N 0 0 184.224 0.349 10 0 ACAERN C[C@@H]1Nc2n[nH]cc2NC1=O 107117315 573349823 /nfs/dbraw/zinc/34/98/23/573349823.db2.gz ZNNQUJWVJWQEPL-VKHMYHEASA-N 0 0 152.157 0.162 10 0 ACAERN Cc1nc2cc(N)ccn2n1 107116939 573349824 /nfs/dbraw/zinc/34/98/24/573349824.db2.gz KIAFRVKPADXTRD-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H](O)C[C@@H]1C 117576606 573349848 /nfs/dbraw/zinc/34/98/48/573349848.db2.gz NETDRVVZJOZXPR-XLPZGREQSA-N 0 0 172.224 0.957 10 0 ACAERN CC[C@@]1(C)CCOS(=O)(=O)N1 117530344 573349866 /nfs/dbraw/zinc/34/98/66/573349866.db2.gz MFFRTUKQYVJKAI-LURJTMIESA-N 0 0 179.241 0.410 10 0 ACAERN CC(C)C(=O)CN1CCN(C)[C@H](C)C1 86276684 573349893 /nfs/dbraw/zinc/34/98/93/573349893.db2.gz QZHISMCYCXRABZ-SNVBAGLBSA-N 0 0 198.310 0.847 10 0 ACAERN O=Cc1cnc2n1CC[C@@H](O)C2 258635108 573349900 /nfs/dbraw/zinc/34/99/00/573349900.db2.gz YFNSSVHDLOHZHS-SSDOTTSWSA-N 0 0 166.180 0.003 10 0 ACAERN CO[C@@H]1COc2cc(N)ccc2C1=O 238365052 573349905 /nfs/dbraw/zinc/34/99/05/573349905.db2.gz FUTIGSLZXGPVDB-SECBINFHSA-N 0 0 193.202 0.859 10 0 ACAERN CCn1c(OC)nc(N)c1C(=O)OC 259424480 573349911 /nfs/dbraw/zinc/34/99/11/573349911.db2.gz SUUSVDPABALLCG-UHFFFAOYSA-N 0 0 199.210 0.280 10 0 ACAERN CNC(=S)Nc1cnoc1C 238365213 573349948 /nfs/dbraw/zinc/34/99/48/573349948.db2.gz ZWRVZLWICXPIOU-UHFFFAOYSA-N 0 0 171.225 0.899 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@H](NN)C(C)C 689947580 573349972 /nfs/dbraw/zinc/34/99/72/573349972.db2.gz BZONNEPPKIZDGZ-XLPZGREQSA-N 0 0 158.245 0.509 10 0 ACAERN CC[C@]1(C)CCOS(=O)(=O)N1 117530347 573349998 /nfs/dbraw/zinc/34/99/98/573349998.db2.gz MFFRTUKQYVJKAI-ZCFIWIBFSA-N 0 0 179.241 0.410 10 0 ACAERN O=C([O-])[C@@H]1C[C@@]12CCCC[NH2+]2 107117927 573350002 /nfs/dbraw/zinc/35/00/02/573350002.db2.gz OSYJGRUMZUOQJB-XPUUQOCRSA-N 0 0 155.197 0.603 10 0 ACAERN Cc1nc2cccc(N)n2n1 107116942 573350032 /nfs/dbraw/zinc/35/00/32/573350032.db2.gz IDYQRBDJUVLNNC-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Nc1ccc(C[C@@H]2CCCO2)nn1 259424661 573350035 /nfs/dbraw/zinc/35/00/35/573350035.db2.gz KKODRHVZTNOVCV-QMMMGPOBSA-N 0 0 179.223 0.780 10 0 ACAERN C[C@H]1C(=O)NCC(C)(C)C1=O 107117911 573350041 /nfs/dbraw/zinc/35/00/41/573350041.db2.gz OIXGILMISLHKFX-RXMQYKEDSA-N 0 0 155.197 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259424798 573351178 /nfs/dbraw/zinc/35/11/78/573351178.db2.gz ZTAVBMLMSKWEIV-BWZBUEFSSA-N 0 0 185.223 0.228 10 0 ACAERN CNc1cc(C)c2c(N)n[nH]c2n1 238365368 573351180 /nfs/dbraw/zinc/35/11/80/573351180.db2.gz PKDZSMNAJLPBCA-UHFFFAOYSA-N 0 0 177.211 0.890 10 0 ACAERN O=C1C[C@@H]2CSC[C@@H]2N1 107116066 573351181 /nfs/dbraw/zinc/35/11/81/573351181.db2.gz MQAKHUQPDYNRGO-UHNVWZDZSA-N 0 0 143.211 0.238 10 0 ACAERN O[C@H]1CCCC[C@@H]1Cn1cnnc1 82997788 573351182 /nfs/dbraw/zinc/35/11/82/573351182.db2.gz RXXHSRYHFDPSBK-BDAKNGLRSA-N 0 0 181.239 0.829 10 0 ACAERN c1[nH]nc2c1NCCS2 107115788 573351247 /nfs/dbraw/zinc/35/12/47/573351247.db2.gz HPKUFMGXUGTILM-UHFFFAOYSA-N 0 0 141.199 0.927 10 0 ACAERN COC(=O)c1cn(C)cc1N 107117673 573351266 /nfs/dbraw/zinc/35/12/66/573351266.db2.gz YDDXWRRSUUSXIE-UHFFFAOYSA-N 0 0 154.169 0.394 10 0 ACAERN CCc1cc(NC(=O)CCCO)n[nH]1 129477568 573351301 /nfs/dbraw/zinc/35/13/01/573351301.db2.gz HFJVJTKIOURAAY-UHFFFAOYSA-N 0 0 197.238 0.683 10 0 ACAERN CC1=CC(=O)N(CC[C@@H](C)O)C1=O 82997838 573351302 /nfs/dbraw/zinc/35/13/02/573351302.db2.gz NHOYJHFNUNZLLX-SSDOTTSWSA-N 0 0 183.207 0.072 10 0 ACAERN OC[C@H]1CSCC[C@H]1O 107116990 573351323 /nfs/dbraw/zinc/35/13/23/573351323.db2.gz DXABZSKBNKNHCI-NTSWFWBYSA-N 0 0 148.227 0.093 10 0 ACAERN O[C@@H]1CCCC[C@@H]1Cn1cnnc1 82997792 573351345 /nfs/dbraw/zinc/35/13/45/573351345.db2.gz RXXHSRYHFDPSBK-RKDXNWHRSA-N 0 0 181.239 0.829 10 0 ACAERN CC[C@](C)(CNC(=O)[C@@H](C)[NH3+])OC 323101444 573351358 /nfs/dbraw/zinc/35/13/58/573351358.db2.gz BZTMJSHQHAUYFH-VXNVDRBHSA-N 0 0 188.271 0.265 10 0 ACAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])cc(N)c1C 259424875 573351394 /nfs/dbraw/zinc/35/13/94/573351394.db2.gz KOGCWGKPVJYOBN-SECBINFHSA-N 0 0 194.234 0.970 10 0 ACAERN CCc1ccc(N(C)CCCO)nn1 259424606 573351408 /nfs/dbraw/zinc/35/14/08/573351408.db2.gz XCCAMPPFFODLKK-UHFFFAOYSA-N 0 0 195.266 0.858 10 0 ACAERN COC(=O)c1ncn2cc(N)ccc12 238365296 573351415 /nfs/dbraw/zinc/35/14/15/573351415.db2.gz 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10 0 ACAERN CSCC[C@H](O)[C@@H]1CO1 238367177 573352516 /nfs/dbraw/zinc/35/25/16/573352516.db2.gz XDZGKPVGKDWNNV-WDSKDSINSA-N 0 0 148.227 0.499 10 0 ACAERN CC[C@]1(C)C[C@@H]1C(=O)N(C)CCO 308361639 573352518 /nfs/dbraw/zinc/35/25/18/573352518.db2.gz MJBFYILUYSGMRH-PSASIEDQSA-N 0 0 185.267 0.873 10 0 ACAERN Cn1nnc2ccc(O)cc21 107117013 573352521 /nfs/dbraw/zinc/35/25/21/573352521.db2.gz PHHXIUTVFRPQHZ-UHFFFAOYSA-N 0 0 149.153 0.674 10 0 ACAERN Cc1cc([C@H]([NH3+])C(=O)[O-])cc(N)c1C 259424879 573352524 /nfs/dbraw/zinc/35/25/24/573352524.db2.gz KOGCWGKPVJYOBN-VIFPVBQESA-N 0 0 194.234 0.970 10 0 ACAERN O=C1CC[C@H]2COCC[C@H]2N1 107117977 573352564 /nfs/dbraw/zinc/35/25/64/573352564.db2.gz CDCGVHXWIGIVMG-NKWVEPMBSA-N 0 0 155.197 0.302 10 0 ACAERN O=Cc1c[nH]c2ncc3nncn3c12 117575727 573352578 /nfs/dbraw/zinc/35/25/78/573352578.db2.gz BHICVFRAKKSBLG-UHFFFAOYSA-N 0 0 187.162 0.418 10 0 ACAERN CCOC(=O)CNC1(CO)CCC1 129471446 573352613 /nfs/dbraw/zinc/35/26/13/573352613.db2.gz KADMYWIKNDVDNG-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN CNC(=O)[C@@H](C[NH3+])Cc1ccc(C)o1 50303839 573352626 /nfs/dbraw/zinc/35/26/26/573352626.db2.gz JBHORXNQDNATBM-MRVPVSSYSA-N 0 0 196.250 0.451 10 0 ACAERN COC(=O)C[C@H](O)C(F)(F)Cl 238367122 573352635 /nfs/dbraw/zinc/35/26/35/573352635.db2.gz PALVDSPSCIBKKP-VKHMYHEASA-N 0 0 188.557 0.742 10 0 ACAERN Cn1cnc(Oc2nc(C[NH3+])co2)n1 236182891 573352647 /nfs/dbraw/zinc/35/26/47/573352647.db2.gz ZXQLNDSFDTXZSZ-UHFFFAOYSA-N 0 0 195.182 0.054 10 0 ACAERN COc1ccc(N)cc1[C@@H]([NH3+])C(=O)[O-] 238367581 573352678 /nfs/dbraw/zinc/35/26/78/573352678.db2.gz NSHQDNGGVPFPIN-MRVPVSSYSA-N 0 0 196.206 0.362 10 0 ACAERN COC(=O)NC[C@H]1CCCC[C@@H]1O 82995112 573352684 /nfs/dbraw/zinc/35/26/84/573352684.db2.gz KXFOOWYDQWTXPY-SFYZADRCSA-N 0 0 187.239 0.894 10 0 ACAERN C[C@H](O)CCNc1[nH+]ccn1C 82997519 573352690 /nfs/dbraw/zinc/35/26/90/573352690.db2.gz OGAQQIXTDPOOFY-ZETCQYMHSA-N 0 0 169.228 0.603 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH2+]C1CC1 86296705 573352697 /nfs/dbraw/zinc/35/26/97/573352697.db2.gz WQWHTWQMHSZSCP-NTSWFWBYSA-N 0 0 157.213 0.848 10 0 ACAERN N#CNC[C@@H]1CCCC[C@@H]1O 82995175 573352731 /nfs/dbraw/zinc/35/27/31/573352731.db2.gz NJQGALQJDWLRIS-YUMQZZPRSA-N 0 0 154.213 0.608 10 0 ACAERN CC(C)[C@H]1CS(=O)(=O)CCN1 86276813 573352735 /nfs/dbraw/zinc/35/27/35/573352735.db2.gz JDISYUDFIGSADE-SSDOTTSWSA-N 0 0 177.269 0.029 10 0 ACAERN OCC[C@H]1CO[C@@H](C2CCC2)O1 258493232 573352753 /nfs/dbraw/zinc/35/27/53/573352753.db2.gz FQUMFDOGDHEOHC-DTWKUNHWSA-N 0 0 172.224 0.910 10 0 ACAERN O=C(NCCF)c1nc(C2CC2)n[nH]1 308558140 573352758 /nfs/dbraw/zinc/35/27/58/573352758.db2.gz ULNQFXAWLJWMRO-UHFFFAOYSA-N 0 0 198.201 0.381 10 0 ACAERN O=C1CC[C@@H]2CCOC[C@@H]2N1 107117992 573352764 /nfs/dbraw/zinc/35/27/64/573352764.db2.gz WRQQOSXRKYBYKR-RQJHMYQMSA-N 0 0 155.197 0.302 10 0 ACAERN CCn1cnc([C@@H](N)C(OC)OC)c1 308558963 573352772 /nfs/dbraw/zinc/35/27/72/573352772.db2.gz UVXBFRJFXYRSTL-MRVPVSSYSA-N 0 0 199.254 0.522 10 0 ACAERN C[C@@H](O)CCNc1ncc(N)cn1 82991264 573352794 /nfs/dbraw/zinc/35/27/94/573352794.db2.gz YRJDAKBIIANECR-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN Cn1cnc(Oc2nc(CO)co2)n1 236183152 573352819 /nfs/dbraw/zinc/35/28/19/573352819.db2.gz SWUFNCKOSSXKSG-UHFFFAOYSA-N 0 0 196.166 0.088 10 0 ACAERN Cc1nc2ccc(O)cn2n1 107117017 573352820 /nfs/dbraw/zinc/35/28/20/573352820.db2.gz YCIMRUGAZFNWHK-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN CC[S@](=O)CC(=O)C(C)C 86277589 573352832 /nfs/dbraw/zinc/35/28/32/573352832.db2.gz HJMBFFXRKCMGKU-SNVBAGLBSA-N 0 0 162.254 0.980 10 0 ACAERN COc1ccn2c(=O)c(N)cnc2c1 238367565 573352843 /nfs/dbraw/zinc/35/28/43/573352843.db2.gz IMEDQNSSJWQBBL-UHFFFAOYSA-N 0 0 191.190 0.285 10 0 ACAERN C[C@H](O)CCNc1ccncn1 82997651 573352848 /nfs/dbraw/zinc/35/28/48/573352848.db2.gz WBNXSPUKCJCDHD-ZETCQYMHSA-N 0 0 167.212 0.659 10 0 ACAERN CCS(=O)(=O)NC[C@H]1CC1(F)F 717367972 573352854 /nfs/dbraw/zinc/35/28/54/573352854.db2.gz GUZXTEWBYWEBLL-RXMQYKEDSA-N 0 0 199.222 0.581 10 0 ACAERN O=C([O-])[C@@H]1C[C@]12CCCC[NH2+]2 107117930 573352857 /nfs/dbraw/zinc/35/28/57/573352857.db2.gz OSYJGRUMZUOQJB-POYBYMJQSA-N 0 0 155.197 0.603 10 0 ACAERN CO[C@@H]1C[C@@H]2C(=O)CC[C@@H]2CO1 238367978 573352858 /nfs/dbraw/zinc/35/28/58/573352858.db2.gz DLBZRETVSNGOPJ-FJXKBIBVSA-N 0 0 170.208 0.975 10 0 ACAERN Cc1cnc(=O)n(CC(=O)C(C)C)c1 86276962 573352859 /nfs/dbraw/zinc/35/28/59/573352859.db2.gz KVWLEHJPJZWGRP-UHFFFAOYSA-N 0 0 194.234 0.777 10 0 ACAERN C[C@H]1N[C@H](C)C(=O)N1C1CCC1 124177507 573353199 /nfs/dbraw/zinc/35/31/99/573353199.db2.gz OZABLBOUCCLSLH-RQJHMYQMSA-N 0 0 168.240 0.705 10 0 ACAERN C[C@H](O)CCNc1ncc(N)cn1 82991263 573352875 /nfs/dbraw/zinc/35/28/75/573352875.db2.gz YRJDAKBIIANECR-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN Nc1cc([C@H]([NH3+])CO)cc(F)c1F 259424668 573352886 /nfs/dbraw/zinc/35/28/86/573352886.db2.gz KKVGVFKHDLYPIK-SSDOTTSWSA-N 0 0 188.177 0.539 10 0 ACAERN O=C([O-])[C@@H]1C[C@@]12CCC[NH2+]2 107115704 573352938 /nfs/dbraw/zinc/35/29/38/573352938.db2.gz BJVHMJMYSAVVHU-FSPLSTOPSA-N 0 0 141.170 0.213 10 0 ACAERN CC(=O)[C@@H](C)C1OCCO1 238367498 573352939 /nfs/dbraw/zinc/35/29/39/573352939.db2.gz BYBABWRELXJFBJ-RXMQYKEDSA-N 0 0 144.170 0.584 10 0 ACAERN COc1cc(C=O)nc(Cl)n1 117511027 573352960 /nfs/dbraw/zinc/35/29/60/573352960.db2.gz FKNLAKGDBFLCSG-UHFFFAOYSA-N 0 0 172.571 0.951 10 0 ACAERN CC(C)(F)[C@@H]1COCCN1 107116859 573352963 /nfs/dbraw/zinc/35/29/63/573352963.db2.gz JNSXCPJXWRANRL-LURJTMIESA-N 0 0 147.193 0.723 10 0 ACAERN COc1c(N)nc(C)[nH]c1=O 107117870 573352979 /nfs/dbraw/zinc/35/29/79/573352979.db2.gz XOVRVPRQSWBRKR-UHFFFAOYSA-N 0 0 155.157 0.081 10 0 ACAERN C=COCC(C)=O 117536386 573353019 /nfs/dbraw/zinc/35/30/19/573353019.db2.gz GUUVUHYVURWKSZ-UHFFFAOYSA-N 0 0 100.117 0.736 10 0 ACAERN COC[C@@H](C)[N@@H+]1CCC[C@H]1C(=O)[O-] 238367358 573353055 /nfs/dbraw/zinc/35/30/55/573353055.db2.gz FOARTAZRUAOVBY-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN CC(=O)C1=C(O)CCS1 107116324 573353056 /nfs/dbraw/zinc/35/30/56/573353056.db2.gz YLJGMDJCFQJRFM-ZCFIWIBFSA-N 0 0 144.195 0.650 10 0 ACAERN CC(C)C(=O)CN1C(=O)CCCC1=O 86276910 573353087 /nfs/dbraw/zinc/35/30/87/573353087.db2.gz JJPDLXMBRLHXCL-UHFFFAOYSA-N 0 0 197.234 0.751 10 0 ACAERN COC[C@@H]1CCOC(=O)C1 107116270 573353088 /nfs/dbraw/zinc/35/30/88/573353088.db2.gz VZJYVWIYUUCDNW-ZCFIWIBFSA-N 0 0 144.170 0.586 10 0 ACAERN COC[C@H]1CCOC(=O)C1 107116274 573353095 /nfs/dbraw/zinc/35/30/95/573353095.db2.gz VZJYVWIYUUCDNW-LURJTMIESA-N 0 0 144.170 0.586 10 0 ACAERN CC(C)C(=O)C[S@@](C)=O 86277644 573353097 /nfs/dbraw/zinc/35/30/97/573353097.db2.gz KYCGCQIVGKCTHR-VIFPVBQESA-N 0 0 148.227 0.590 10 0 ACAERN CC(C)[C@@H]1CS(=O)(=O)CCCN1 86276845 573353209 /nfs/dbraw/zinc/35/32/09/573353209.db2.gz ZRVHXEZTLRDSQJ-QMMMGPOBSA-N 0 0 191.296 0.419 10 0 ACAERN O=C1[C@H](O)C[C@@H]2CCCCN12 107117944 573353133 /nfs/dbraw/zinc/35/31/33/573353133.db2.gz DXUBDMAIDGQOBG-NKWVEPMBSA-N 0 0 155.197 0.132 10 0 ACAERN O=C1CC[C@]2(CCCOC2)N1 107117972 573353139 /nfs/dbraw/zinc/35/31/39/573353139.db2.gz HQRGUVWNBMWJNB-QMMMGPOBSA-N 0 0 155.197 0.446 10 0 ACAERN CSCC[C@]1(C(=O)[O-])CC[NH2+]1 238367917 573353761 /nfs/dbraw/zinc/35/37/61/573353761.db2.gz DQFINLNXDICTOP-ZETCQYMHSA-N 0 0 175.253 0.556 10 0 ACAERN COCc1ccc([C@@H](O)CO)cc1 132840213 573353763 /nfs/dbraw/zinc/35/37/63/573353763.db2.gz FSTIPRDTHVFKOT-JTQLQIEISA-N 0 0 182.219 0.859 10 0 ACAERN CO[C@H]1C[C@H](Cn2cnc(N)n2)C1 714678970 573355785 /nfs/dbraw/zinc/35/57/85/573355785.db2.gz KDNIBFBEHCKSQY-LJGSYFOKSA-N 0 0 182.227 0.285 10 0 ACAERN COc1ccccc1C[C@@](C)(O)CO 132868510 573355121 /nfs/dbraw/zinc/35/51/21/573355121.db2.gz FFNCWAKOUQBHTO-LLVKDONJSA-N 0 0 196.246 0.981 10 0 ACAERN CC[C@](C)(OC)[C@H](O)c1cnn(C)n1 308561916 573354804 /nfs/dbraw/zinc/35/48/04/573354804.db2.gz FSOBFAYUWDPTCW-BDAKNGLRSA-N 0 0 199.254 0.664 10 0 ACAERN C[C@@H]1N[C@@H](C)N(C2CCC2)C1=O 124177266 573354805 /nfs/dbraw/zinc/35/48/05/573354805.db2.gz OZABLBOUCCLSLH-NKWVEPMBSA-N 0 0 168.240 0.705 10 0 ACAERN CC[C@H](C)O[C@@H]1C[C@H](O)[C@@H]1OC 132881345 573354809 /nfs/dbraw/zinc/35/48/09/573354809.db2.gz RVCRNXZOZUZGOJ-MAUMQABQSA-N 0 0 174.240 0.950 10 0 ACAERN CC[S@@](=O)CC(=O)C(C)C 86277587 573354205 /nfs/dbraw/zinc/35/42/05/573354205.db2.gz HJMBFFXRKCMGKU-JTQLQIEISA-N 0 0 162.254 0.980 10 0 ACAERN COCc1ccc([C@H](O)CO)cc1 132840037 573354218 /nfs/dbraw/zinc/35/42/18/573354218.db2.gz FSTIPRDTHVFKOT-SNVBAGLBSA-N 0 0 182.219 0.859 10 0 ACAERN Cc1nn2c(=O)cc[nH]c2c1N 107120311 573354223 /nfs/dbraw/zinc/35/42/23/573354223.db2.gz JHKXRHWAIDPBIY-UHFFFAOYSA-N 0 0 164.168 0.326 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]C1(CO)CCC1 129468025 573354226 /nfs/dbraw/zinc/35/42/26/573354226.db2.gz NAXKFYAQMHIULR-ZETCQYMHSA-N 0 0 187.239 0.354 10 0 ACAERN CN[C@@H](CCO)C(F)(F)F 107118473 573354233 /nfs/dbraw/zinc/35/42/33/573354233.db2.gz ZHWMRKBPUNKGEM-BYPYZUCNSA-N 0 0 157.135 0.519 10 0 ACAERN CCCNC(=O)NOCCCOC 308357434 573354290 /nfs/dbraw/zinc/35/42/90/573354290.db2.gz LEJVAOVHYVASHI-UHFFFAOYSA-N 0 0 190.243 0.664 10 0 ACAERN CSCC[C@H](O)[C@H]1CO1 238367231 573354277 /nfs/dbraw/zinc/35/42/77/573354277.db2.gz XDZGKPVGKDWNNV-NTSWFWBYSA-N 0 0 148.227 0.499 10 0 ACAERN CCS(=O)(=O)[C@H]1CCC(=O)[C@H]1C 83002541 573354304 /nfs/dbraw/zinc/35/43/04/573354304.db2.gz LTHLJNVIGKDMJX-SVRRBLITSA-N 0 0 190.264 0.789 10 0 ACAERN CCNC(=O)Cn1cc(C(C)=O)cn1 308561915 573354312 /nfs/dbraw/zinc/35/43/12/573354312.db2.gz WKUUQWDBVOSJFU-UHFFFAOYSA-N 0 0 195.222 0.222 10 0 ACAERN O=C1C[C@@H]2CCSC[C@H]2N1 107118705 573354337 /nfs/dbraw/zinc/35/43/37/573354337.db2.gz UXWGAMCJTBZLSS-NTSWFWBYSA-N 0 0 157.238 0.628 10 0 ACAERN CO[C@H]1C[C@H](NC(C)=O)C=C(C)O1 238367621 573354371 /nfs/dbraw/zinc/35/43/71/573354371.db2.gz ZDEWNAGLNNZDNT-RKDXNWHRSA-N 0 0 185.223 0.788 10 0 ACAERN C[C@@H]([C@@H](C)C(=O)[O-])[NH+]1CCNCC1 86293020 573354374 /nfs/dbraw/zinc/35/43/74/573354374.db2.gz XYOXPKPNQBABBU-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN COc1cc(C)c(CO)cc1CO 238367144 573354378 /nfs/dbraw/zinc/35/43/78/573354378.db2.gz WOOWDMJXZTWPOU-UHFFFAOYSA-N 0 0 182.219 0.988 10 0 ACAERN Nc1n[nH]c2c1CC[C@H]2F 258635531 573354415 /nfs/dbraw/zinc/35/44/15/573354415.db2.gz YGMWZACGKCQMFB-SCSAIBSYSA-N 0 0 141.149 0.949 10 0 ACAERN Nc1cnc2c(Cl)cccn2c1=O 258010931 573354440 /nfs/dbraw/zinc/35/44/40/573354440.db2.gz HGHBMCHYMCWJQA-UHFFFAOYSA-N 0 0 195.609 0.930 10 0 ACAERN O=C1C[C@@H]2CSCC[C@@H]2N1 107118699 573354445 /nfs/dbraw/zinc/35/44/45/573354445.db2.gz MQFVXPLRVCOAHW-RITPCOANSA-N 0 0 157.238 0.628 10 0 ACAERN CC(C)[C@H]1CS(=O)(=O)[C@@H](C)CN1 86276826 573354821 /nfs/dbraw/zinc/35/48/21/573354821.db2.gz GLMNBTJHRUQVSX-JGVFFNPUSA-N 0 0 191.296 0.418 10 0 ACAERN COC(=O)[C@@H]1CCn2cncc2C1 238366901 573354478 /nfs/dbraw/zinc/35/44/78/573354478.db2.gz MLVSWNOGUMLQRH-SSDOTTSWSA-N 0 0 180.207 0.619 10 0 ACAERN CC[C@H](C)[C@@H](CO)N1CCNC1=O 215175196 573354822 /nfs/dbraw/zinc/35/48/22/573354822.db2.gz YOQDAJPDGXGXFS-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN CN1CC(O)(c2cccnc2)C1 107120377 573354481 /nfs/dbraw/zinc/35/44/81/573354481.db2.gz FWIIUJALYPIEDZ-UHFFFAOYSA-N 0 0 164.208 0.215 10 0 ACAERN CCCc1nc([C@H](N)CO)no1 129681531 573354498 /nfs/dbraw/zinc/35/44/98/573354498.db2.gz XYAYIQHUQUCVAE-RXMQYKEDSA-N 0 0 171.200 0.014 10 0 ACAERN Cc1noc(CNC(C)(C)CO)n1 308361641 573354512 /nfs/dbraw/zinc/35/45/12/573354512.db2.gz DYORWSCUHSWOPC-UHFFFAOYSA-N 0 0 185.227 0.239 10 0 ACAERN CC(C)[C@@H]1CS(=O)(=O)CCN1 86276812 573354513 /nfs/dbraw/zinc/35/45/13/573354513.db2.gz JDISYUDFIGSADE-ZETCQYMHSA-N 0 0 177.269 0.029 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1S(C)(=O)=O 83000696 573354533 /nfs/dbraw/zinc/35/45/33/573354533.db2.gz RLHYLRHVMVXBLE-FSPLSTOPSA-N 0 0 176.237 0.399 10 0 ACAERN Cc1nsc(N)c1-c1nncn1C 86292941 573354546 /nfs/dbraw/zinc/35/45/46/573354546.db2.gz OXZNQFWWZBOMIA-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Nc1cc(=O)[nH]c(=S)n1CC1CC1 117643746 573354554 /nfs/dbraw/zinc/35/45/54/573354554.db2.gz NNTDSLSGJNLIBT-UHFFFAOYSA-N 0 0 197.263 0.898 10 0 ACAERN O=c1nc([C@@H]2CCOC2)o[nH]1 258009677 573354620 /nfs/dbraw/zinc/35/46/20/573354620.db2.gz MQFZJFSUUZXWPD-SCSAIBSYSA-N 0 0 156.141 0.279 10 0 ACAERN COC1=C(N)C(=O)OC1(C)C 238368131 573354674 /nfs/dbraw/zinc/35/46/74/573354674.db2.gz VVAMMODZDFEHJT-UHFFFAOYSA-N 0 0 157.169 0.139 10 0 ACAERN CO[C@H](C1CC1)[C@@H](O)c1cnn(C)n1 308561662 573354683 /nfs/dbraw/zinc/35/46/83/573354683.db2.gz FQNMEIRSHSYEGO-DTWKUNHWSA-N 0 0 197.238 0.274 10 0 ACAERN CC(C)C(=O)CN1C(=O)C[C@@H](C)C1=O 86276916 573354688 /nfs/dbraw/zinc/35/46/88/573354688.db2.gz KLNKJQBJYSRXCR-SSDOTTSWSA-N 0 0 197.234 0.607 10 0 ACAERN CC(C)(O)CN1CCCC1=O 107118651 573354701 /nfs/dbraw/zinc/35/47/01/573354701.db2.gz JSQCSJPXKRXMIH-UHFFFAOYSA-N 0 0 157.213 0.380 10 0 ACAERN CC(=O)n1c(=O)oc2cc(N)ccc21 74556263 573354732 /nfs/dbraw/zinc/35/47/32/573354732.db2.gz ZJYXLJMSVPNCMP-UHFFFAOYSA-N 0 0 192.174 0.837 10 0 ACAERN CC[C@H](CN1C[C@@H](O)CC1=O)OC 308357143 573354793 /nfs/dbraw/zinc/35/47/93/573354793.db2.gz BSYOMWCMRBPMBF-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN CO[C@@H](C)CC(=O)[C@]1(C)CO1 238366743 573354794 /nfs/dbraw/zinc/35/47/94/573354794.db2.gz XLVKJSJEWOZXFY-XPUUQOCRSA-N 0 0 158.197 0.769 10 0 ACAERN CC[C@@](C)(OC)[C@@H](O)c1cnn(C)n1 308561917 573354833 /nfs/dbraw/zinc/35/48/33/573354833.db2.gz FSOBFAYUWDPTCW-DTWKUNHWSA-N 0 0 199.254 0.664 10 0 ACAERN CN[C@@H](CF)c1cc(C)[nH]n1 107118591 573354868 /nfs/dbraw/zinc/35/48/68/573354868.db2.gz UYLRSXLMLGMACG-ZETCQYMHSA-N 0 0 157.192 0.948 10 0 ACAERN CC[C@@H](C)N1C[C@H](O)CCC1=O 259426248 573354878 /nfs/dbraw/zinc/35/48/78/573354878.db2.gz NSGZOYNNVWBDPU-HTQZYQBOSA-N 0 0 171.240 0.768 10 0 ACAERN CC(C)[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 86276921 573354920 /nfs/dbraw/zinc/35/49/20/573354920.db2.gz OKUVQDAGRBYPPC-BQBZGAKWSA-N 0 0 189.280 0.801 10 0 ACAERN CO[C@@H](C)OCCC(C)=O 238368217 573354933 /nfs/dbraw/zinc/35/49/33/573354933.db2.gz DERUJYLWPQAXPY-SSDOTTSWSA-N 0 0 146.186 0.975 10 0 ACAERN CC[C@@]1(C)C[C@@H]1C(=O)N(C)CCO 308361640 573354940 /nfs/dbraw/zinc/35/49/40/573354940.db2.gz MJBFYILUYSGMRH-SCZZXKLOSA-N 0 0 185.267 0.873 10 0 ACAERN CCC1(C[C@H](N)C(=O)OC)COC1 258010012 573354956 /nfs/dbraw/zinc/35/49/56/573354956.db2.gz MXNIDIHVNKHAFU-ZETCQYMHSA-N 0 0 187.239 0.303 10 0 ACAERN CC(C)[C@H]1NCC(=O)N1C1CCC1 124175067 573354961 /nfs/dbraw/zinc/35/49/61/573354961.db2.gz CMWCCPVTBSCBGQ-JTQLQIEISA-N 0 0 182.267 0.953 10 0 ACAERN CNc1ccccc1C(=O)CN 107120338 573354973 /nfs/dbraw/zinc/35/49/73/573354973.db2.gz RVOBRESGORJGSL-UHFFFAOYSA-N 0 0 164.208 0.870 10 0 ACAERN [NH3+]Cc1cn(CCCCO)cn1 236182803 573355007 /nfs/dbraw/zinc/35/50/07/573355007.db2.gz XPGWWEYJRNJJSW-UHFFFAOYSA-N 0 0 169.228 0.114 10 0 ACAERN Cc1ccc2[nH+]c(C(=O)[O-])c(N)n2c1 74535894 573355019 /nfs/dbraw/zinc/35/50/19/573355019.db2.gz SMJYBSKQOUTNBU-UHFFFAOYSA-N 0 0 191.190 0.923 10 0 ACAERN Cc1[nH+]c2cc(C(=O)[O-])ccn2c1N 74542621 573355027 /nfs/dbraw/zinc/35/50/27/573355027.db2.gz KGRVEGWLFIKCQE-UHFFFAOYSA-N 0 0 191.190 0.923 10 0 ACAERN COC(=O)[C@H]1Cc2[nH]ccc2CN1 238367059 573355029 /nfs/dbraw/zinc/35/50/29/573355029.db2.gz WGRWKSIHEBUGOE-MRVPVSSYSA-N 0 0 180.207 0.202 10 0 ACAERN CCN[C@@H](CO)C(F)(F)F 107118467 573355031 /nfs/dbraw/zinc/35/50/31/573355031.db2.gz XDXFIBMVCQKMPG-BYPYZUCNSA-N 0 0 157.135 0.519 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CCCS1 107120023 573355036 /nfs/dbraw/zinc/35/50/36/573355036.db2.gz ZMWPZSWSRPKLSP-RFZPGFLSSA-N 0 0 161.226 0.294 10 0 ACAERN O=c1[nH]cnc2c1nc1ccccn12 74536940 573355052 /nfs/dbraw/zinc/35/50/52/573355052.db2.gz BDLNWSJFZTVOEE-UHFFFAOYSA-N 0 0 186.174 0.571 10 0 ACAERN COc1c(F)cc(C[NH3+])cc1C(=O)[O-] 258010629 573355063 /nfs/dbraw/zinc/35/50/63/573355063.db2.gz CVHGROGCCCCNNN-UHFFFAOYSA-N 0 0 199.181 0.991 10 0 ACAERN C[C@H]([NH2+]C1CC1)[C@H](C)C(=O)[O-] 86296711 573355067 /nfs/dbraw/zinc/35/50/67/573355067.db2.gz WQWHTWQMHSZSCP-WDSKDSINSA-N 0 0 157.213 0.848 10 0 ACAERN O=C1C[C@H]2CCSC[C@@H]2N1 107118713 573355090 /nfs/dbraw/zinc/35/50/90/573355090.db2.gz UXWGAMCJTBZLSS-RITPCOANSA-N 0 0 157.238 0.628 10 0 ACAERN Nc1ncc(-n2cccn2)cn1 117633057 573355098 /nfs/dbraw/zinc/35/50/98/573355098.db2.gz BIECYNKZJAPPNC-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN COc1c(C)ccnc1C(N)=O 238367017 573355138 /nfs/dbraw/zinc/35/51/38/573355138.db2.gz NRACDIDLEPRHMO-UHFFFAOYSA-N 0 0 166.180 0.498 10 0 ACAERN CCC(=O)NC(=O)OC 117657574 573355155 /nfs/dbraw/zinc/35/51/55/573355155.db2.gz ZKFMCOCCSBYKDU-UHFFFAOYSA-N 0 0 131.131 0.279 10 0 ACAERN COC(=O)/C=C/C(C)=C\[C@H]1CC(=O)N1 308364613 573355886 /nfs/dbraw/zinc/35/58/86/573355886.db2.gz HARUXPAHRHABIL-COPIUVCHSA-N 0 0 195.218 0.550 10 0 ACAERN COC(=O)/C=C\CCN1CCOCC1 258009990 573355159 /nfs/dbraw/zinc/35/51/59/573355159.db2.gz MWFFUIGBUSMWCU-RQOWECAXSA-N 0 0 199.250 0.438 10 0 ACAERN COc1ccc(N)cc1[C@@H]([NH3+])CO 238367753 573355166 /nfs/dbraw/zinc/35/51/66/573355166.db2.gz DUJWHOFHXOYWNP-QMMMGPOBSA-N 0 0 182.223 0.270 10 0 ACAERN COC(=O)[C@@H](C)[C@H](C)SCCO 86293812 573355174 /nfs/dbraw/zinc/35/51/74/573355174.db2.gz CFCPGPOXSLHAJV-BQBZGAKWSA-N 0 0 192.280 0.910 10 0 ACAERN CCOCCO[C@@H]1C[C@@H](O)[C@@H]1OC 132846150 573355181 /nfs/dbraw/zinc/35/51/81/573355181.db2.gz VGWSLPFHZXTSSC-HLTSFMKQSA-N 0 0 190.239 0.188 10 0 ACAERN O=C(OCCF)c1cccc[n+]1[O-] 308364676 573355185 /nfs/dbraw/zinc/35/51/85/573355185.db2.gz GTYJOPIGUJCADF-UHFFFAOYSA-N 0 0 185.154 0.446 10 0 ACAERN Cc1nsc(N)c1-c1nc(N)n[nH]1 86292891 573355208 /nfs/dbraw/zinc/35/52/08/573355208.db2.gz AJYFQIGYIAYCJK-UHFFFAOYSA-N 0 0 196.239 0.401 10 0 ACAERN O=C1CC[C@H]2CSC[C@@H]2N1 107118681 573355215 /nfs/dbraw/zinc/35/52/15/573355215.db2.gz QWTUNSIMDDIFCY-WDSKDSINSA-N 0 0 157.238 0.628 10 0 ACAERN Nc1cnnc([C@@H]2CCOC2)c1 259426210 573355230 /nfs/dbraw/zinc/35/52/30/573355230.db2.gz JYEAKNCKMPXKNH-ZCFIWIBFSA-N 0 0 165.196 0.563 10 0 ACAERN CN1CC(O)(c2ccccc2)C1 107120239 573355239 /nfs/dbraw/zinc/35/52/39/573355239.db2.gz PUFLLPKWQFTYPZ-UHFFFAOYSA-N 0 0 163.220 0.820 10 0 ACAERN CSCC[C@@H]([NH3+])C([O-])=S 78128834 573355250 /nfs/dbraw/zinc/35/52/50/573355250.db2.gz IXNUCNJMRZVHDV-SCSAIBSYSA-N 0 0 165.283 0.952 10 0 ACAERN COC(=O)[C@H]1Cc2ccncc2N1 238367861 573355260 /nfs/dbraw/zinc/35/52/60/573355260.db2.gz MIUSUSKGHYPEAD-SSDOTTSWSA-N 0 0 178.191 0.591 10 0 ACAERN COC(=O)c1nnn2cc(N)ccc12 238367254 573355266 /nfs/dbraw/zinc/35/52/66/573355266.db2.gz MFBLVOLDHDZKMQ-UHFFFAOYSA-N 0 0 192.178 0.098 10 0 ACAERN CC[C@@H](C)N1C[C@@H](O)CCC1=O 259426255 573355300 /nfs/dbraw/zinc/35/53/00/573355300.db2.gz NSGZOYNNVWBDPU-SFYZADRCSA-N 0 0 171.240 0.768 10 0 ACAERN CC(C)(O)[C@@H]1COCCC1=O 107119025 573355302 /nfs/dbraw/zinc/35/53/02/573355302.db2.gz YBMROOBZOVEWAC-ZCFIWIBFSA-N 0 0 158.197 0.363 10 0 ACAERN COc1ccc(N)cc1[C@H]([NH3+])C(=O)[O-] 238368203 573355309 /nfs/dbraw/zinc/35/53/09/573355309.db2.gz NSHQDNGGVPFPIN-QMMMGPOBSA-N 0 0 196.206 0.362 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](C)[NH+]1CCNCC1 86293015 573355357 /nfs/dbraw/zinc/35/53/57/573355357.db2.gz XYOXPKPNQBABBU-YUMQZZPRSA-N 0 0 186.255 0.001 10 0 ACAERN COC(=O)C(C)(C)c1cnccn1 238366677 573355363 /nfs/dbraw/zinc/35/53/63/573355363.db2.gz ZXEGWCRNZYYALN-UHFFFAOYSA-N 0 0 180.207 0.927 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1nccc(N)n1 235570962 573355372 /nfs/dbraw/zinc/35/53/72/573355372.db2.gz DJRNYEJOIJUIAD-NTSWFWBYSA-N 0 0 199.279 0.920 10 0 ACAERN CC(C)C(=O)CN1C(=O)CN(C)C1=O 86276808 573355385 /nfs/dbraw/zinc/35/53/85/573355385.db2.gz DTEPBUJJZBRXEQ-UHFFFAOYSA-N 0 0 198.222 0.106 10 0 ACAERN COc1ccc([C@H]2O[C@H]2C(N)=O)cc1 117614954 573355435 /nfs/dbraw/zinc/35/54/35/573355435.db2.gz PHIRCWWPENANBA-RKDXNWHRSA-N 0 0 193.202 0.620 10 0 ACAERN CO[C@@H]1[C@@H](O)C[C@@H]1OCC1CC1 132860983 573355440 /nfs/dbraw/zinc/35/54/40/573355440.db2.gz ANZXOCXPRFHUBQ-XHNCKOQMSA-N 0 0 172.224 0.561 10 0 ACAERN CC(C)[C@H](C)c1nc([C@H](N)CO)no1 129700858 573355485 /nfs/dbraw/zinc/35/54/85/573355485.db2.gz RDEDSAVBDBCAAD-NKWVEPMBSA-N 0 0 199.254 0.821 10 0 ACAERN O=C([O-])C1=CC2=[NH+]CCN2C=C1 107120305 573355494 /nfs/dbraw/zinc/35/54/94/573355494.db2.gz BTOJAJMOOLMRAA-UHFFFAOYSA-N 0 0 164.164 0.239 10 0 ACAERN CO[C@@H](C)C[C@H](C)OCO 238367636 573355536 /nfs/dbraw/zinc/35/55/36/573355536.db2.gz KMFWAJZCKXMHGM-BQBZGAKWSA-N 0 0 148.202 0.766 10 0 ACAERN CN[C@H](CF)c1cc(C)[nH]n1 107118588 573355554 /nfs/dbraw/zinc/35/55/54/573355554.db2.gz UYLRSXLMLGMACG-SSDOTTSWSA-N 0 0 157.192 0.948 10 0 ACAERN CC[C@@H](CN1C[C@@H](O)CC1=O)OC 308357563 573355556 /nfs/dbraw/zinc/35/55/56/573355556.db2.gz BSYOMWCMRBPMBF-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CCCCN1NCCCC1=O 258637776 573355563 /nfs/dbraw/zinc/35/55/63/573355563.db2.gz YMMIKTKKXYYSFY-UHFFFAOYSA-N 0 0 156.229 0.914 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1[S@](C)=O 83003050 573355566 /nfs/dbraw/zinc/35/55/66/573355566.db2.gz OWXNEOQJYVHAMR-NJUACVTBSA-N 0 0 160.238 0.733 10 0 ACAERN COc1ccc(C[C@](C)(O)CO)cc1 132838151 573355571 /nfs/dbraw/zinc/35/55/71/573355571.db2.gz GIORVAGRQWYFCN-NSHDSACASA-N 0 0 196.246 0.981 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]1S(C)(=O)=O 83000695 573355650 /nfs/dbraw/zinc/35/56/50/573355650.db2.gz RLHYLRHVMVXBLE-IYSWYEEDSA-N 0 0 176.237 0.399 10 0 ACAERN CCN(CCCO)C(=O)[C@@H]1CCO1 308362060 573355674 /nfs/dbraw/zinc/35/56/74/573355674.db2.gz MLBVIDFNZFLBJJ-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN CC(C)C(=O)CSCCO 86277337 573355676 /nfs/dbraw/zinc/35/56/76/573355676.db2.gz JEUQYWXJIXZXTD-UHFFFAOYSA-N 0 0 162.254 0.937 10 0 ACAERN C[C@@H]([NH2+]C1CC1)[C@@H](C)C(=O)[O-] 86296709 573355704 /nfs/dbraw/zinc/35/57/04/573355704.db2.gz WQWHTWQMHSZSCP-PHDIDXHHSA-N 0 0 157.213 0.848 10 0 ACAERN CCS(=O)(=O)[C@@H]1CCC(=O)[C@@H]1C 83002537 573355876 /nfs/dbraw/zinc/35/58/76/573355876.db2.gz LTHLJNVIGKDMJX-POYBYMJQSA-N 0 0 190.264 0.789 10 0 ACAERN CO[C@@H]1C[C@H]2C(=O)CC[C@@H]2O1 238367179 573355771 /nfs/dbraw/zinc/35/57/71/573355771.db2.gz DMQFOSLSFZTYNY-GEVIPFJHSA-N 0 0 156.181 0.727 10 0 ACAERN C[C@H](C1CC1)[C@H](NN)c1cn(C)cn1 308561471 573355781 /nfs/dbraw/zinc/35/57/81/573355781.db2.gz 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/nfs/dbraw/zinc/35/59/39/573355939.db2.gz KZQMXSBWTXZTBT-KNVOCYPGSA-N 0 0 195.218 0.216 10 0 ACAERN Cc1nsc(N)c1-c1nnc[nH]1 86292935 573355946 /nfs/dbraw/zinc/35/59/46/573355946.db2.gz OZIAJISTUSTTPM-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN COc1cccc(C=O)cc1=O 238366822 573355973 /nfs/dbraw/zinc/35/59/73/573355973.db2.gz RKADVWXCFWCGRJ-UHFFFAOYSA-N 0 0 164.160 0.868 10 0 ACAERN CCN(CC)C(=O)CN(C)COC 308362123 573355989 /nfs/dbraw/zinc/35/59/89/573355989.db2.gz MMBHRJPTOHLSCV-UHFFFAOYSA-N 0 0 188.271 0.391 10 0 ACAERN C/C=C\c1nnc(C[C@H]([NH3+])C(=O)[O-])o1 308361895 573356029 /nfs/dbraw/zinc/35/60/29/573356029.db2.gz HEXHYLFAYWLMFL-KQLGLEPJSA-N 0 0 197.194 0.057 10 0 ACAERN CN1CC(O)(c2ccccn2)C1 107120379 573356041 /nfs/dbraw/zinc/35/60/41/573356041.db2.gz BECXWOCEGPYANX-UHFFFAOYSA-N 0 0 164.208 0.215 10 0 ACAERN Nc1cc(=O)n(C2CCCC2)c(=O)[nH]1 117605967 573356055 /nfs/dbraw/zinc/35/60/55/573356055.db2.gz KGCHLBWYMGOZFI-UHFFFAOYSA-N 0 0 195.222 0.234 10 0 ACAERN 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/nfs/dbraw/zinc/35/80/25/573358025.db2.gz NUVYLNYMSYKTIJ-OCAPTIKFSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@@H](C1CC1)[C@@H](NN)c1cn(C)cn1 308561466 573358060 /nfs/dbraw/zinc/35/80/60/573358060.db2.gz WFOAFPYDOOLXQA-OIBJUYFYSA-N 0 0 194.282 0.971 10 0 ACAERN CCCCC(=O)O[C@H]1CNC(=O)C1 308363876 573358091 /nfs/dbraw/zinc/35/80/91/573358091.db2.gz NFGCEESYFQYBFS-SSDOTTSWSA-N 0 0 185.223 0.608 10 0 ACAERN COC[C@@H](C(=O)OC)C1CC1 258299508 573358119 /nfs/dbraw/zinc/35/81/19/573358119.db2.gz OFCLJDNWUJSDFZ-SSDOTTSWSA-N 0 0 158.197 0.832 10 0 ACAERN COC1=C([C@H](C)O)C(=O)OC1(C)C 238369059 573358140 /nfs/dbraw/zinc/35/81/40/573358140.db2.gz CXKSNZNHKCTTII-YFKPBYRVSA-N 0 0 186.207 0.603 10 0 ACAERN CN1CC(O)(Cc2ccoc2)C1 107121170 573358714 /nfs/dbraw/zinc/35/87/14/573358714.db2.gz QRWDYHRKESJDQY-UHFFFAOYSA-N 0 0 167.208 0.499 10 0 ACAERN COC[C@H](C(=O)OC)c1ccccn1 258300114 573358170 /nfs/dbraw/zinc/35/81/70/573358170.db2.gz WKBAVSFYAJLZEL-QMMMGPOBSA-N 0 0 195.218 0.985 10 0 ACAERN O=C1C[C@@H]2CCCCCN2C1=O 107121161 573358183 /nfs/dbraw/zinc/35/81/83/573358183.db2.gz UQSKPEUKWQOMFZ-ZETCQYMHSA-N 0 0 167.208 0.730 10 0 ACAERN COCNC(=O)Nc1nccs1 74627031 573358195 /nfs/dbraw/zinc/35/81/95/573358195.db2.gz YNOVOBBPHWGVJG-UHFFFAOYSA-N 0 0 187.224 0.869 10 0 ACAERN Cn1ncc2c1NCCC(=O)N2 107120762 573358241 /nfs/dbraw/zinc/35/82/41/573358241.db2.gz MLIAQXJTPNKMQE-UHFFFAOYSA-N 0 0 166.184 0.174 10 0 ACAERN CCC[C@@H](C)c1nc([C@@H](N)CO)no1 129749284 573358245 /nfs/dbraw/zinc/35/82/45/573358245.db2.gz FHUDCKOIZCOISK-RQJHMYQMSA-N 0 0 199.254 0.965 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](O)C1 124191821 573358264 /nfs/dbraw/zinc/35/82/64/573358264.db2.gz OAQYCZXHBRPXJP-VGMNWLOBSA-N 0 0 199.250 0.005 10 0 ACAERN COC(=O)c1onc(N)c1OC 238369203 573359907 /nfs/dbraw/zinc/35/99/07/573359907.db2.gz GJWSGRRAAKFGFU-UHFFFAOYSA-N 0 0 172.140 0.052 10 0 ACAERN COC(=O)[C@H](C)n1cc(CO)cn1 238799044 573358303 /nfs/dbraw/zinc/35/83/03/573358303.db2.gz SMELSLSLYYDLBC-LURJTMIESA-N 0 0 184.195 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/nfs/dbraw/zinc/35/84/07/573358407.db2.gz MOKULPDJPLNJAI-UHFFFAOYSA-N 0 0 171.240 0.770 10 0 ACAERN COc1ccn2ncc(CO)c2n1 238369498 573358728 /nfs/dbraw/zinc/35/87/28/573358728.db2.gz DZIMDHWTPDFXFC-UHFFFAOYSA-N 0 0 179.179 0.230 10 0 ACAERN C[C@H](Nc1nnc(N)o1)[C@@H]1CCOC1 235572943 573358427 /nfs/dbraw/zinc/35/84/27/573358427.db2.gz RBEBMMCXEXMPBK-NTSWFWBYSA-N 0 0 198.226 0.489 10 0 ACAERN CCn1c(C(=O)[O-])c[nH+]c1NC 258298395 573358434 /nfs/dbraw/zinc/35/84/34/573358434.db2.gz VAINILXJMFMMIY-UHFFFAOYSA-N 0 0 169.184 0.643 10 0 ACAERN COCNC(=O)Nc1cc(C)on1 74627152 573358436 /nfs/dbraw/zinc/35/84/36/573358436.db2.gz DHAFTWWSFWTJKK-UHFFFAOYSA-N 0 0 185.183 0.708 10 0 ACAERN OC[C@@H]1COc2ncccc2N1 107120706 573358448 /nfs/dbraw/zinc/35/84/48/573358448.db2.gz GADCGUDQFBUCKI-ZCFIWIBFSA-N 0 0 166.180 0.247 10 0 ACAERN O=c1nc([C@H]2CCOC2)o[nH]1 258009676 573358471 /nfs/dbraw/zinc/35/84/71/573358471.db2.gz MQFZJFSUUZXWPD-BYPYZUCNSA-N 0 0 156.141 0.279 10 0 ACAERN COc1ccn2ncc(C(C)=O)c2n1 238369373 573358491 /nfs/dbraw/zinc/35/84/91/573358491.db2.gz GRVYFVMQGLRAJD-UHFFFAOYSA-N 0 0 191.190 0.941 10 0 ACAERN CCCOCC(=O)N(C)[C@@H](C)CO 231357190 573358515 /nfs/dbraw/zinc/35/85/15/573358515.db2.gz UUCRMDVZHFXOKS-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN CO[C@H]1C[C@H]2CC(=O)[C@@H](C1)O2 238368846 573358550 /nfs/dbraw/zinc/35/85/50/573358550.db2.gz RTPYBKNQQICFGN-VMHSAVOQSA-N 0 0 156.181 0.522 10 0 ACAERN CON(C)C(=O)N[C@@H](C)[C@H](C)CO 308367214 573358564 /nfs/dbraw/zinc/35/85/64/573358564.db2.gz OQNVBXWYMLXFSF-RQJHMYQMSA-N 0 0 190.243 0.206 10 0 ACAERN OC[C@H](NC1CC1)C(F)(F)F 107121842 573358586 /nfs/dbraw/zinc/35/85/86/573358586.db2.gz HXHYWNUNNGQRGY-YFKPBYRVSA-N 0 0 169.146 0.662 10 0 ACAERN C[C@@H]([C@@H](C)C(=O)[O-])[NH+](C)C 86306087 573358611 /nfs/dbraw/zinc/35/86/11/573358611.db2.gz NJMVABACDZSIAD-RITPCOANSA-N 0 0 145.202 0.657 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[N@@H+]1CC[C@H](O)C1 86307667 573358618 /nfs/dbraw/zinc/35/86/18/573358618.db2.gz QMPVMMGVQLNISW-RNJXMRFFSA-N 0 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/nfs/dbraw/zinc/36/07/95/573360795.db2.gz OIGBBUCZCJSKHF-NGJCXOISSA-N 0 0 183.211 0.592 10 0 ACAERN COC[C@H](O)C(=O)OCC[C@H](C)F 308363448 573360797 /nfs/dbraw/zinc/36/07/97/573360797.db2.gz MWZVWKDCTFAYAW-BQBZGAKWSA-N 0 0 194.202 0.285 10 0 ACAERN COc1ccn2ccnc2c1CO 238368790 573360772 /nfs/dbraw/zinc/36/07/72/573360772.db2.gz BFQQVENEIUOKKM-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN CCO[C@H]1C[C@H]1NC(=O)NCCF 308362605 573359760 /nfs/dbraw/zinc/35/97/60/573359760.db2.gz MRXUMCNFPNQMSU-RQJHMYQMSA-N 0 0 190.218 0.433 10 0 ACAERN OCCc1nc([C@H]2CCOC2)no1 258007486 573359764 /nfs/dbraw/zinc/35/97/64/573359764.db2.gz MPWTZMIQBNLQSG-LURJTMIESA-N 0 0 184.195 0.108 10 0 ACAERN OC[C@H]1CNc2cccnc2O1 107120696 573359777 /nfs/dbraw/zinc/35/97/77/573359777.db2.gz YWWMHQXTTHXHRV-ZCFIWIBFSA-N 0 0 166.180 0.247 10 0 ACAERN COC(=O)c1ccc(F)cc1C(N)=O 117638224 573359809 /nfs/dbraw/zinc/35/98/09/573359809.db2.gz BPQOVSIZZSCHLL-UHFFFAOYSA-N 0 0 197.165 0.711 10 0 ACAERN COCNC(=O)NC(C)(C)C 74626818 573359825 /nfs/dbraw/zinc/35/98/25/573359825.db2.gz HHLPMCBEOSGJLX-UHFFFAOYSA-N 0 0 160.217 0.688 10 0 ACAERN COCCN(O)C(C)C 214743475 573359827 /nfs/dbraw/zinc/35/98/27/573359827.db2.gz XIBHHXNWHDUQSQ-UHFFFAOYSA-N 0 0 133.191 0.732 10 0 ACAERN O=C1C[C@H]2CCCCCN2C1=O 107121159 573359831 /nfs/dbraw/zinc/35/98/31/573359831.db2.gz UQSKPEUKWQOMFZ-SSDOTTSWSA-N 0 0 167.208 0.730 10 0 ACAERN COCCCCC(=O)NCC(C)=O 308367173 573359833 /nfs/dbraw/zinc/35/98/33/573359833.db2.gz OPVAGFSRSKUKJG-UHFFFAOYSA-N 0 0 187.239 0.508 10 0 ACAERN CC(C)(O)CNc1cncnc1 107121213 573359852 /nfs/dbraw/zinc/35/98/52/573359852.db2.gz LEOKAULRHZMNJE-UHFFFAOYSA-N 0 0 167.212 0.659 10 0 ACAERN CCCNN[C@@H]1C(=O)NCC[C@H]1C 308364368 573359855 /nfs/dbraw/zinc/35/98/55/573359855.db2.gz NNKBQFXEFHKZPS-SFYZADRCSA-N 0 0 185.271 0.015 10 0 ACAERN C[C@H](C[N@H+]1C[C@H]2C[C@H]2C1)C(=O)[O-] 107122127 573359858 /nfs/dbraw/zinc/35/98/58/573359858.db2.gz YYFFVZBKPMMMGX-PRJMDXOYSA-N 0 0 169.224 0.659 10 0 ACAERN 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/nfs/dbraw/zinc/35/99/58/573359958.db2.gz DEWWVYVSAKTVFP-JGVFFNPUSA-N 0 0 169.224 0.707 10 0 ACAERN OCc1ncns1 117759833 573360731 /nfs/dbraw/zinc/36/07/31/573360731.db2.gz CCWICYPDYRZQFG-UHFFFAOYSA-N 0 0 116.145 0.030 10 0 ACAERN COCNC(=O)NCCC(C)C 74626826 573359990 /nfs/dbraw/zinc/35/99/90/573359990.db2.gz MIWFCSHTXUKGBU-UHFFFAOYSA-N 0 0 174.244 0.936 10 0 ACAERN COc1cc(N)cc2c1C(=O)OC2 238368807 573360004 /nfs/dbraw/zinc/36/00/04/573360004.db2.gz CQZYHFMCJWTDAF-UHFFFAOYSA-N 0 0 179.175 0.948 10 0 ACAERN CC(C)N[C@H](CO)C(F)(F)F 107123063 573360019 /nfs/dbraw/zinc/36/00/19/573360019.db2.gz COHBRWUBYKDNPE-RXMQYKEDSA-N 0 0 171.162 0.908 10 0 ACAERN CO[C@@H]1NC(=O)c2ccccc2O1 238368570 573360028 /nfs/dbraw/zinc/36/00/28/573360028.db2.gz FDDHQFISPNWPFW-VIFPVBQESA-N 0 0 179.175 0.739 10 0 ACAERN C[C@@H](CO)C1=NC(C)(C)CO1 238369306 573360034 /nfs/dbraw/zinc/36/00/34/573360034.db2.gz KFVPXJILZMRAAM-LURJTMIESA-N 0 0 157.213 0.822 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](C)[N@@H+]1CC[C@@H](O)C1 86310836 573360065 /nfs/dbraw/zinc/36/00/65/573360065.db2.gz QMPVMMGVQLNISW-BIIVOSGPSA-N 0 0 187.239 0.162 10 0 ACAERN COC(=O)[C@@H]1C[C@H](C2CC2)CCN1 238369536 573360079 /nfs/dbraw/zinc/36/00/79/573360079.db2.gz HJQRRPSDQNWJQC-BDAKNGLRSA-N 0 0 183.251 0.938 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)NC1CC1 308363889 573360087 /nfs/dbraw/zinc/36/00/87/573360087.db2.gz NFTAOYLVNKAUNV-SSDOTTSWSA-N 0 0 186.255 0.561 10 0 ACAERN CC(C)N1C[C@H](CCO)COC1=O 259427060 573360092 /nfs/dbraw/zinc/36/00/92/573360092.db2.gz UDFZQDZKKXXEJJ-QMMMGPOBSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@H]1CCC[C@]1(O)Cc1nnn(C)n1 235571332 573360121 /nfs/dbraw/zinc/36/01/21/573360121.db2.gz ITHBHQSVUDPUOB-CBAPKCEASA-N 0 0 196.254 0.304 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]CC[C@H]1C1CC1 107122007 573360211 /nfs/dbraw/zinc/36/02/11/573360211.db2.gz DEWWVYVSAKTVFP-YUMQZZPRSA-N 0 0 169.224 0.707 10 0 ACAERN Nc1ncn2nc(Cl)ccc12 107121802 573360222 /nfs/dbraw/zinc/36/02/22/573360222.db2.gz GAWVUAPAOAOUFB-UHFFFAOYSA-N 0 0 168.587 0.965 10 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/nfs/dbraw/zinc/36/07/53/573360753.db2.gz SEMOMAUQOQLNTK-RQJHMYQMSA-N 0 0 187.239 0.162 10 0 ACAERN CCC1([C@H](NN)c2ncnn2C)CC1 308562110 573360617 /nfs/dbraw/zinc/36/06/17/573360617.db2.gz YBBONHKJRLLBJI-SSDOTTSWSA-N 0 0 195.270 0.510 10 0 ACAERN COCCc1nnc2c(N)cccn12 258299907 573360620 /nfs/dbraw/zinc/36/06/20/573360620.db2.gz OPKXCRMMTIRLLE-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN COC(=O)c1ncn(COC(C)C)n1 308563072 573360675 /nfs/dbraw/zinc/36/06/75/573360675.db2.gz YQCJWIORFAQFCV-UHFFFAOYSA-N 0 0 199.210 0.447 10 0 ACAERN CCNC(=O)c1cnsc1N 258007513 573360692 /nfs/dbraw/zinc/36/06/92/573360692.db2.gz ZRUULMMMAYDUCU-UHFFFAOYSA-N 0 0 171.225 0.475 10 0 ACAERN COC(=O)[C@H](C)[C@H](C)[S@](C)=O 86309649 573360695 /nfs/dbraw/zinc/36/06/95/573360695.db2.gz HHOZNGNVQWKTPG-LJNABYEQSA-N 0 0 178.253 0.563 10 0 ACAERN CC(C)[S@](=O)CCO 145714911 573363020 /nfs/dbraw/zinc/36/30/20/573363020.db2.gz JFAGYNPZKHXZOH-QMMMGPOBSA-N 0 0 136.216 0.136 10 0 ACAERN CO[C@@H]1CC(=O)C[C@H]2CC(=O)[C@@H]21 238361180 573363035 /nfs/dbraw/zinc/36/30/35/573363035.db2.gz NAENHRQIPIOZHS-LQQYEPNUSA-N 0 0 168.192 0.570 10 0 ACAERN CO[C@H]1COC(C)(C)C1=O 238360750 573363058 /nfs/dbraw/zinc/36/30/58/573363058.db2.gz FHPUGPYWFILPCF-YFKPBYRVSA-N 0 0 144.170 0.379 10 0 ACAERN COC1(OC)CO[C@H](C)CC1=O 238361829 573363041 /nfs/dbraw/zinc/36/30/41/573363041.db2.gz HCBUYMRTQLANOA-ZCFIWIBFSA-N 0 0 174.196 0.353 10 0 ACAERN CN1CC(O)(Cc2ccccc2)C1 107125937 573362961 /nfs/dbraw/zinc/36/29/61/573362961.db2.gz METCWGVVDMCWCD-UHFFFAOYSA-N 0 0 177.247 0.906 10 0 ACAERN COCC1=CS(=O)(=O)C(C)=N1 258300704 573362306 /nfs/dbraw/zinc/36/23/06/573362306.db2.gz VCMOGHBFSVHNMF-UHFFFAOYSA-N 0 0 175.209 0.321 10 0 ACAERN CCC[C@@H](C)NC(=O)c1cnon1 308367709 573362318 /nfs/dbraw/zinc/36/23/18/573362318.db2.gz OVESQOCFKMKDSW-ZCFIWIBFSA-N 0 0 183.211 0.988 10 0 ACAERN COC(=O)[C@@H](N)C1SCCS1 238361714 573362349 /nfs/dbraw/zinc/36/23/49/573362349.db2.gz FCVORESUZQSQDU-SCSAIBSYSA-N 0 0 193.293 0.293 10 0 ACAERN CCC(CC)NC(=O)CN1CCC1 308369418 573362350 /nfs/dbraw/zinc/36/23/50/573362350.db2.gz PRVRWGDMWQKRKC-UHFFFAOYSA-N 0 0 184.283 0.997 10 0 ACAERN CCO[C@H](C)C(=O)Nn1cccc1 308368577 573362360 /nfs/dbraw/zinc/36/23/60/573362360.db2.gz PEGGANPPYIASFN-MRVPVSSYSA-N 0 0 182.223 0.983 10 0 ACAERN C[C@H](O)Cc1cnc(CCO)s1 258297757 573362376 /nfs/dbraw/zinc/36/23/76/573362376.db2.gz ZLWNGMXNZWCWMM-LURJTMIESA-N 0 0 187.264 0.601 10 0 ACAERN O=C1C[C@]2(CCCC[C@H]2CO)CN1 215173720 573362384 /nfs/dbraw/zinc/36/23/84/573362384.db2.gz VMDLJEDEGDOVIM-WCBMZHEXSA-N 0 0 183.251 0.675 10 0 ACAERN CCCCc1nc([C@@H](N)CO)no1 129718708 573362970 /nfs/dbraw/zinc/36/29/70/573362970.db2.gz LBHPBLWSRGDTTJ-LURJTMIESA-N 0 0 185.227 0.404 10 0 ACAERN C[C@@H](c1nc([C@@H](N)CO)no1)C1CC1 129745404 573362428 /nfs/dbraw/zinc/36/24/28/573362428.db2.gz GZIZLVDAUYUGEQ-VDTYLAMSSA-N 0 0 197.238 0.575 10 0 ACAERN COc1ccc2[nH]c(=O)[nH]c2c1OC 238362119 573362459 /nfs/dbraw/zinc/36/24/59/573362459.db2.gz JGFJAXBHNOMUNJ-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/36/29/87/573362987.db2.gz OFFUUMADOCSLOQ-RITPCOANSA-N 0 0 185.227 0.575 10 0 ACAERN CC[S@](=O)N1CCOCC1 117709461 573362664 /nfs/dbraw/zinc/36/26/64/573362664.db2.gz NYVDCIOXYQWTGK-SNVBAGLBSA-N 0 0 163.242 0.002 10 0 ACAERN O=C1C[C@]2(CCCC[C@@H]2CO)CN1 215173820 573362695 /nfs/dbraw/zinc/36/26/95/573362695.db2.gz VMDLJEDEGDOVIM-PSASIEDQSA-N 0 0 183.251 0.675 10 0 ACAERN OC[C@@H]1COc2cc(F)ccc2N1 107129140 573362711 /nfs/dbraw/zinc/36/27/11/573362711.db2.gz OZBVEQRBCNXKHK-SSDOTTSWSA-N 0 0 183.182 0.991 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[NH+]1CCOCC1 86305754 573362759 /nfs/dbraw/zinc/36/27/59/573362759.db2.gz WRVDCDCVDWSMIK-HTQZYQBOSA-N 0 0 187.239 0.428 10 0 ACAERN CNc1nsc(N(C)C)n1 238361677 573362771 /nfs/dbraw/zinc/36/27/71/573362771.db2.gz HYAOBNLQSFWTNV-UHFFFAOYSA-N 0 0 158.230 0.646 10 0 ACAERN CCCC[C@H](N)C(=O)c1cnn(C)n1 308562948 573362773 /nfs/dbraw/zinc/36/27/73/573362773.db2.gz GICSVMDPKFDZOO-ZETCQYMHSA-N 0 0 196.254 0.515 10 0 ACAERN CCC(CC)c1nc([C@@H](N)CO)no1 129734038 573362781 /nfs/dbraw/zinc/36/27/81/573362781.db2.gz OKVOTEYYVOPMEP-ZETCQYMHSA-N 0 0 199.254 0.965 10 0 ACAERN CN1CCc2ncc(C=O)cc2C1 107125404 573362800 /nfs/dbraw/zinc/36/28/00/573362800.db2.gz WOLGKNFWQDIABG-UHFFFAOYSA-N 0 0 176.219 0.882 10 0 ACAERN OC[C@@H]1COc2c(F)cccc2N1 107129152 573362840 /nfs/dbraw/zinc/36/28/40/573362840.db2.gz QKZIABWZIPYVCX-ZCFIWIBFSA-N 0 0 183.182 0.991 10 0 ACAERN CCOCCOC[C@@H](O)COC 78041060 573362827 /nfs/dbraw/zinc/36/28/27/573362827.db2.gz MLGZAKFWOMWNMM-QMMMGPOBSA-N 0 0 178.228 0.047 10 0 ACAERN O=C1CC(=O)N[C@H](c2ccco2)C1 107126652 573362855 /nfs/dbraw/zinc/36/28/55/573362855.db2.gz OPOQAXBUCJSGAM-ZETCQYMHSA-N 0 0 179.175 0.800 10 0 ACAERN COC1(OC)CCN(C)C(=S)N1 238361072 573362867 /nfs/dbraw/zinc/36/28/67/573362867.db2.gz XSQWLCOXERJENO-UHFFFAOYSA-N 0 0 190.268 0.143 10 0 ACAERN C[C@H]([NH2+]Cc1nnn[n-]1)C1CCC1 393628163 573362871 /nfs/dbraw/zinc/36/28/71/573362871.db2.gz ZFDVMHPJVIDJNF-LURJTMIESA-N 0 0 181.243 0.478 10 0 ACAERN CNc1nn(C(C)C)c(=O)s1 238360490 573362900 /nfs/dbraw/zinc/36/29/00/573362900.db2.gz PPFPFTDIBSSWQL-UHFFFAOYSA-N 0 0 173.241 0.927 10 0 ACAERN CCCN1C(=O)OCC[C@@H]1CCO 259428869 573363837 /nfs/dbraw/zinc/36/38/37/573363837.db2.gz UJUAVYLDTQGMPM-QMMMGPOBSA-N 0 0 187.239 0.990 10 0 ACAERN O=C1CCCN(c2cncnc2)C1 107125830 573363839 /nfs/dbraw/zinc/36/38/39/573363839.db2.gz MVVHCIQYHQDTMC-UHFFFAOYSA-N 0 0 177.207 0.646 10 0 ACAERN CCCn1ccnc1CNOC 133034259 573363840 /nfs/dbraw/zinc/36/38/40/573363840.db2.gz XRDBDYSMANPNHY-UHFFFAOYSA-N 0 0 169.228 0.944 10 0 ACAERN CO[C@H](C)C(=O)O[C@H]1CCO[C@@H]1C 308369344 573363844 /nfs/dbraw/zinc/36/38/44/573363844.db2.gz PNTDLZVLJIEJHX-PRJMDXOYSA-N 0 0 188.223 0.742 10 0 ACAERN Cc1cc(C(=O)[O-])cnc1C[NH3+] 258007790 573363883 /nfs/dbraw/zinc/36/38/83/573363883.db2.gz MLJAPKYLZYWNMO-UHFFFAOYSA-N 0 0 166.180 0.547 10 0 ACAERN CCC1([C@@H](NN)c2ncnn2C)CC1 308562111 573363859 /nfs/dbraw/zinc/36/38/59/573363859.db2.gz YBBONHKJRLLBJI-ZETCQYMHSA-N 0 0 195.270 0.510 10 0 ACAERN CON(C)C(=O)C(F)(F)C(C)(C)O 308368995 573363861 /nfs/dbraw/zinc/36/38/61/573363861.db2.gz PMJSIEFHRHPJFZ-UHFFFAOYSA-N 0 0 197.181 0.412 10 0 ACAERN O=C1C[C@@]2(CCCC[C@H]2CO)CN1 215173669 573363819 /nfs/dbraw/zinc/36/38/19/573363819.db2.gz VMDLJEDEGDOVIM-WPRPVWTQSA-N 0 0 183.251 0.675 10 0 ACAERN OC[C@H]1COc2cc(F)ccc2N1 107129138 573363821 /nfs/dbraw/zinc/36/38/21/573363821.db2.gz OZBVEQRBCNXKHK-ZETCQYMHSA-N 0 0 183.182 0.991 10 0 ACAERN OCCc1nc([C@@H]2CCOC2)no1 258007488 573363865 /nfs/dbraw/zinc/36/38/65/573363865.db2.gz MPWTZMIQBNLQSG-ZCFIWIBFSA-N 0 0 184.195 0.108 10 0 ACAERN CC(=O)N(C)CCc1noc(C)n1 308368544 573363868 /nfs/dbraw/zinc/36/38/68/573363868.db2.gz PDIRYDIICFZCAO-UHFFFAOYSA-N 0 0 183.211 0.399 10 0 ACAERN CC(C)NC(=O)CC(=O)NC1CC1 243149419 573363872 /nfs/dbraw/zinc/36/38/72/573363872.db2.gz JNOOUASWUJOEMG-UHFFFAOYSA-N 0 0 184.239 0.180 10 0 ACAERN O=C1C[C@@]2(CCCC[C@@H]2CO)CN1 215173772 573363825 /nfs/dbraw/zinc/36/38/25/573363825.db2.gz VMDLJEDEGDOVIM-SCZZXKLOSA-N 0 0 183.251 0.675 10 0 ACAERN COC[C@@H](N)c1noc(C2CCC2)n1 129767147 573365108 /nfs/dbraw/zinc/36/51/08/573365108.db2.gz BGJMUYCQZLSKPL-SSDOTTSWSA-N 0 0 197.238 0.983 10 0 ACAERN O=C([O-])[C@@H](CCO)C[NH2+]C1CCC1 258008555 573365050 /nfs/dbraw/zinc/36/50/50/573365050.db2.gz FFCZUYUOTORACR-ZETCQYMHSA-N 0 0 187.239 0.212 10 0 ACAERN COC1(OC)CCCC(=O)[C@@]1(C)N 238360635 573365316 /nfs/dbraw/zinc/36/53/16/573365316.db2.gz UKRMKUWOYAGCKE-MRVPVSSYSA-N 0 0 187.239 0.446 10 0 ACAERN C[NH2+]CC1(c2n[n-]c(=S)o2)CC1 259090036 573365317 /nfs/dbraw/zinc/36/53/17/573365317.db2.gz DPAMKKWEFLDNMK-UHFFFAOYSA-N 0 0 185.252 0.609 10 0 ACAERN C[C@](O)(CO)c1cccc(O)c1 258492797 573365322 /nfs/dbraw/zinc/36/53/22/573365322.db2.gz KIQIYCNGXKSBOX-VIFPVBQESA-N 0 0 168.192 0.592 10 0 ACAERN Nc1cc(F)cnc1C1OCCO1 117727644 573364465 /nfs/dbraw/zinc/36/44/65/573364465.db2.gz CAZGWRDXAHAGKT-UHFFFAOYSA-N 0 0 184.170 0.848 10 0 ACAERN COC[C@@H](O)[C@@H](OC)C(C)C 133029227 573364467 /nfs/dbraw/zinc/36/44/67/573364467.db2.gz FBYFWBVQVSKEID-SFYZADRCSA-N 0 0 162.229 0.665 10 0 ACAERN OCCSO 149140895 573365323 /nfs/dbraw/zinc/36/53/23/573365323.db2.gz PXARUYFPKMJMDO-UHFFFAOYSA-N 0 0 93.127 0.057 10 0 ACAERN CCN(CC)C(=O)Cc1nc(C)no1 74639244 573364505 /nfs/dbraw/zinc/36/45/05/573364505.db2.gz NTZZZYYLQIMRFB-UHFFFAOYSA-N 0 0 197.238 0.789 10 0 ACAERN CO[C@H]1CN[C@H](C(F)(F)F)CN1 238360519 573364544 /nfs/dbraw/zinc/36/45/44/573364544.db2.gz GTGUKWFVJMVMKS-WHFBIAKZSA-N 0 0 184.161 0.083 10 0 ACAERN CCO[C@H]1C[C@H]1NC(=O)C(C)(F)F 308368960 573364552 /nfs/dbraw/zinc/36/45/52/573364552.db2.gz PKXANEOJFSIJCS-RITPCOANSA-N 0 0 193.193 0.935 10 0 ACAERN O=C1CC(=O)N[C@@H](c2ccco2)C1 107126656 573364558 /nfs/dbraw/zinc/36/45/58/573364558.db2.gz OPOQAXBUCJSGAM-SSDOTTSWSA-N 0 0 179.175 0.800 10 0 ACAERN C1=CC2=C3NN=CN3C(=C1)C2 39079376 573364569 /nfs/dbraw/zinc/36/45/69/573364569.db2.gz JYTYJUIHMIBYTL-UHFFFAOYSA-N 0 0 145.165 0.904 10 0 ACAERN CC/C=C/C(=O)N(C)[C@H](C)C(N)=O 308368522 573364570 /nfs/dbraw/zinc/36/45/70/573364570.db2.gz PCWORNPULOAJKN-WEWAHIQMSA-N 0 0 184.239 0.285 10 0 ACAERN O=C([O-])C[C@H]1[NH2+]Cc2ncncc21 107126665 573364578 /nfs/dbraw/zinc/36/45/78/573364578.db2.gz XLSODKUTXCVEHS-ZCFIWIBFSA-N 0 0 179.179 0.096 10 0 ACAERN COC1(OC)CCOC[C@@H]1CO 238361239 573364581 /nfs/dbraw/zinc/36/45/81/573364581.db2.gz WGMZWYJEYCNCKJ-ZETCQYMHSA-N 0 0 176.212 0.004 10 0 ACAERN C[C@@H]([NH2+]Cc1nnn[n-]1)C1CCC1 393628164 573364584 /nfs/dbraw/zinc/36/45/84/573364584.db2.gz ZFDVMHPJVIDJNF-ZCFIWIBFSA-N 0 0 181.243 0.478 10 0 ACAERN COC1(OC)CC[C@H]1CCO 238361578 573364586 /nfs/dbraw/zinc/36/45/86/573364586.db2.gz PIHZLVXPOBIDLT-ZETCQYMHSA-N 0 0 160.213 0.768 10 0 ACAERN C[NH+]1CCC(CF)(C(=O)[O-])CC1 107125118 573364614 /nfs/dbraw/zinc/36/46/14/573364614.db2.gz RGMCTBGZCZEUBX-UHFFFAOYSA-N 0 0 175.203 0.753 10 0 ACAERN C[C@]1(CCCO)CNC(=O)O1 258317180 573364630 /nfs/dbraw/zinc/36/46/30/573364630.db2.gz KABFTCKOGUSOAB-ZETCQYMHSA-N 0 0 159.185 0.257 10 0 ACAERN CC(C)(O)CN1CCCOC1=O 107124368 573364633 /nfs/dbraw/zinc/36/46/33/573364633.db2.gz RHROTAXMQOAODE-UHFFFAOYSA-N 0 0 173.212 0.600 10 0 ACAERN CNc1nnc(C)cc1OC 238360785 573364642 /nfs/dbraw/zinc/36/46/42/573364642.db2.gz ZKXNPMRXJFEKFY-UHFFFAOYSA-N 0 0 153.185 0.835 10 0 ACAERN CCCNC(=O)C(F)(F)C(=O)OC 308367663 573364646 /nfs/dbraw/zinc/36/46/46/573364646.db2.gz OTBXZNHQZKZRPI-UHFFFAOYSA-N 0 0 195.165 0.321 10 0 ACAERN CONCc1cc(C(N)=O)cs1 132977065 573364660 /nfs/dbraw/zinc/36/46/60/573364660.db2.gz GMOZPOSWCIWZSV-UHFFFAOYSA-N 0 0 186.236 0.498 10 0 ACAERN CCO[C@H]1C[C@@H]1NC(=O)C(C)(F)F 308368962 573364672 /nfs/dbraw/zinc/36/46/72/573364672.db2.gz PKXANEOJFSIJCS-WDSKDSINSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@@](O)(CO)c1cccc(O)c1 258492796 573364678 /nfs/dbraw/zinc/36/46/78/573364678.db2.gz KIQIYCNGXKSBOX-SECBINFHSA-N 0 0 168.192 0.592 10 0 ACAERN COCCC/C=C\CO 258314427 573364700 /nfs/dbraw/zinc/36/47/00/573364700.db2.gz VRNVCYTZVPXEJY-RQOWECAXSA-N 0 0 130.187 0.962 10 0 ACAERN COCCNC(=O)CCc1cocn1 74643671 573364750 /nfs/dbraw/zinc/36/47/50/573364750.db2.gz VTXGOMCSFDDNJQ-UHFFFAOYSA-N 0 0 198.222 0.370 10 0 ACAERN Cc1nc([C@]2(C)C[C@H]2C)c(N)n1N 714683117 573364788 /nfs/dbraw/zinc/36/47/88/573364788.db2.gz ZQJSGAGVFVQTQN-MLUIRONXSA-N 0 0 180.255 0.785 10 0 ACAERN COC1(OC)C[C@@](C)(C(C)=O)O1 238362305 573364797 /nfs/dbraw/zinc/36/47/97/573364797.db2.gz WDCOTYADZDQALS-ZETCQYMHSA-N 0 0 174.196 0.701 10 0 ACAERN O=C1CC(=O)[C@@H](C2CCCC2)CN1 107128191 573364800 /nfs/dbraw/zinc/36/48/00/573364800.db2.gz UBNLIGADBQZUFU-MRVPVSSYSA-N 0 0 181.235 0.882 10 0 ACAERN COC(=O)[C@@H]1COCc2oc(C)nc21 259609569 573364844 /nfs/dbraw/zinc/36/48/44/573364844.db2.gz MRNODHGDTGVUBF-ZCFIWIBFSA-N 0 0 197.190 0.770 10 0 ACAERN CS(=O)(=O)C[C@H]1CCCC[C@@H]1O 238361503 573365342 /nfs/dbraw/zinc/36/53/42/573365342.db2.gz LIDUXBFWKHAQJY-SFYZADRCSA-N 0 0 192.280 0.582 10 0 ACAERN COC[C@@H](CO)c1ccccn1 258315082 573364865 /nfs/dbraw/zinc/36/48/65/573364865.db2.gz XISWPZVWYFEAEC-MRVPVSSYSA-N 0 0 167.208 0.804 10 0 ACAERN CNC(=S)NC(=O)C1CCC1 238361706 573364868 /nfs/dbraw/zinc/36/48/68/573364868.db2.gz RMPCUSRVMORPCE-UHFFFAOYSA-N 0 0 172.253 0.407 10 0 ACAERN COc1ccc2c(c1N)C(=O)C[C@H]2O 238361463 573364875 /nfs/dbraw/zinc/36/48/75/573364875.db2.gz FOHDTHKQZKSCDS-ZCFIWIBFSA-N 0 0 193.202 0.897 10 0 ACAERN Cc1nc([C@@]2(C)C[C@H]2C)c(N)n1N 714683113 573364879 /nfs/dbraw/zinc/36/48/79/573364879.db2.gz ZQJSGAGVFVQTQN-ANLVUFKYSA-N 0 0 180.255 0.785 10 0 ACAERN CO[C@@H]1CC(=O)N[C@H]1CC(C)C 214706815 573364881 /nfs/dbraw/zinc/36/48/81/573364881.db2.gz JFKRJPJJJWKLIZ-JGVFFNPUSA-N 0 0 171.240 0.936 10 0 ACAERN CO[C@@H]1C(=O)[C@@H]2CCC[C@]12O 238360830 573364908 /nfs/dbraw/zinc/36/49/08/573364908.db2.gz AHFXJBCUPPWFER-UIISKDMLSA-N 0 0 156.181 0.115 10 0 ACAERN COc1cccc2no[n+]([O-])c12 258637476 573364922 /nfs/dbraw/zinc/36/49/22/573364922.db2.gz YJEBREUQWCNXLT-UHFFFAOYSA-N 0 0 166.136 0.470 10 0 ACAERN CS(=O)(=O)C[C@H]1CCCC1=O 238361483 573364955 /nfs/dbraw/zinc/36/49/55/573364955.db2.gz RAVCNSLXDADJJI-ZCFIWIBFSA-N 0 0 176.237 0.400 10 0 ACAERN C[C@H]1CCO[C@@H]1C(=O)N1CC(C)(O)C1 124203508 573364995 /nfs/dbraw/zinc/36/49/95/573364995.db2.gz GRJVOTDNUWLZFE-YUMQZZPRSA-N 0 0 199.250 0.005 10 0 ACAERN OC[C@@H]1CNc2cccc(F)c2O1 107129131 573365018 /nfs/dbraw/zinc/36/50/18/573365018.db2.gz GHFYSOPMHOKPLT-LURJTMIESA-N 0 0 183.182 0.991 10 0 ACAERN CO[C@@H]1C=CC[C@H]([C@@H](C)NC(C)=O)O1 238380079 573365024 /nfs/dbraw/zinc/36/50/24/573365024.db2.gz JEPGONAIMZHKNH-QNSHHTMESA-N 0 0 199.250 0.829 10 0 ACAERN COc1ccc(C)c(C(N)=O)n1 238361772 573365039 /nfs/dbraw/zinc/36/50/39/573365039.db2.gz IIXDKLOXABFERI-UHFFFAOYSA-N 0 0 166.180 0.498 10 0 ACAERN CNC(=S)N1CC=CCC1 238360966 573365045 /nfs/dbraw/zinc/36/50/45/573365045.db2.gz GUAPXKLDTJGNAP-UHFFFAOYSA-N 0 0 156.254 0.753 10 0 ACAERN CCCCNC(=O)Cc1nc(C)no1 74639078 573365061 /nfs/dbraw/zinc/36/50/61/573365061.db2.gz REGJZDPGMCJVKF-UHFFFAOYSA-N 0 0 197.238 0.837 10 0 ACAERN Cc1ncoc1CC(=O)NC1CC1 74645389 573365083 /nfs/dbraw/zinc/36/50/83/573365083.db2.gz ATEHEKHMCUSVDS-UHFFFAOYSA-N 0 0 180.207 0.804 10 0 ACAERN O=C(OCCn1cncn1)C(F)F 308370015 573365099 /nfs/dbraw/zinc/36/50/99/573365099.db2.gz KGDMTRZKLGWQGE-UHFFFAOYSA-N 0 0 191.137 0.086 10 0 ACAERN C[C@H](O)c1ccc(CO)c(O)c1 258008053 573365113 /nfs/dbraw/zinc/36/51/13/573365113.db2.gz MQJWBRYZQAJAGL-LURJTMIESA-N 0 0 168.192 0.938 10 0 ACAERN O=C(CCO)C1CC1 259429311 573365137 /nfs/dbraw/zinc/36/51/37/573365137.db2.gz TYQBCMVHINPOPS-UHFFFAOYSA-N 0 0 114.144 0.348 10 0 ACAERN O=C1NCCN1[C@H]1CC[C@@H](CO)C1 215174585 573365365 /nfs/dbraw/zinc/36/53/65/573365365.db2.gz XGGQDDGBNCTUFM-SFYZADRCSA-N 0 0 184.239 0.173 10 0 ACAERN COC[C@@H](C(=O)OC)[C@H]1CCOC1 258316819 573365278 /nfs/dbraw/zinc/36/52/78/573365278.db2.gz XLKGZKSUXCXONO-JGVFFNPUSA-N 0 0 188.223 0.459 10 0 ACAERN CC[C@@H](C)NC(=O)Cc1nc(C)no1 74639082 573365279 /nfs/dbraw/zinc/36/52/79/573365279.db2.gz ICMNEFLYLCTHEU-ZCFIWIBFSA-N 0 0 197.238 0.835 10 0 ACAERN C[N@@H+]1CCC[C@](F)(CC(=O)[O-])C1 107125120 573365280 /nfs/dbraw/zinc/36/52/80/573365280.db2.gz LLLPZMGLGCMIHI-QMMMGPOBSA-N 0 0 175.203 0.895 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)N1CC(C)(O)C1 124203880 573365252 /nfs/dbraw/zinc/36/52/52/573365252.db2.gz GRJVOTDNUWLZFE-JGVFFNPUSA-N 0 0 199.250 0.005 10 0 ACAERN C[N@@H+]1CCn2nc(C(=O)[O-])cc2C1 107128014 573365261 /nfs/dbraw/zinc/36/52/61/573365261.db2.gz RBXGVSROZNRCHG-UHFFFAOYSA-N 0 0 181.195 0.027 10 0 ACAERN CSCC[C@@]1(C(=O)[O-])CC[NH2+]1 238361891 573365291 /nfs/dbraw/zinc/36/52/91/573365291.db2.gz DQFINLNXDICTOP-SSDOTTSWSA-N 0 0 175.253 0.556 10 0 ACAERN C[C@]1([C@H]2CCOC2)CCC(=O)N1 258637658 573367835 /nfs/dbraw/zinc/36/78/35/573367835.db2.gz YLKLOTKBWYSMSM-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccc(C)cn1 238380364 573367689 /nfs/dbraw/zinc/36/76/89/573367689.db2.gz PTXKUORCPVWDIF-JTQLQIEISA-N 0 0 194.234 0.737 10 0 ACAERN O=C1CC(=O)N[C@H](c2ccncc2)C1 107134315 573367699 /nfs/dbraw/zinc/36/76/99/573367699.db2.gz XWACONSRYUASFS-VIFPVBQESA-N 0 0 190.202 0.602 10 0 ACAERN OCc1nnc2cc(F)ccn12 258492780 573367747 /nfs/dbraw/zinc/36/77/47/573367747.db2.gz KGUSMRZBGDABQI-UHFFFAOYSA-N 0 0 167.143 0.361 10 0 ACAERN CCC(=O)c1ccnc(N)n1 117838431 573367756 /nfs/dbraw/zinc/36/77/56/573367756.db2.gz RFMLUXZGJHNCCD-UHFFFAOYSA-N 0 0 151.169 0.652 10 0 ACAERN CCC[C@H](NC(=O)NC1CC1)C(N)=O 308564910 573366788 /nfs/dbraw/zinc/36/67/88/573366788.db2.gz ZPDGKXPCUMTFDC-ZETCQYMHSA-N 0 0 199.254 0.102 10 0 ACAERN COC[C@H](C(=O)OC)[C@@H]1CCOC1 258316820 573366792 /nfs/dbraw/zinc/36/67/92/573366792.db2.gz XLKGZKSUXCXONO-SFYZADRCSA-N 0 0 188.223 0.459 10 0 ACAERN O=C(COCCO)Nc1ccccn1 74642037 573366801 /nfs/dbraw/zinc/36/68/01/573366801.db2.gz VTWDTEAHQMHPCL-UHFFFAOYSA-N 0 0 196.206 0.029 10 0 ACAERN CCC[C@H](O)c1cnns1 642815806 573366889 /nfs/dbraw/zinc/36/68/89/573366889.db2.gz OYEFXVQFCLMVEL-YFKPBYRVSA-N 0 0 158.226 0.867 10 0 ACAERN C[C@@]1(CCCO)CNC(=O)O1 258317177 573366904 /nfs/dbraw/zinc/36/69/04/573366904.db2.gz KABFTCKOGUSOAB-SSDOTTSWSA-N 0 0 159.185 0.257 10 0 ACAERN CN(CC(F)F)c1nnc(CN)o1 234291875 573366917 /nfs/dbraw/zinc/36/69/17/573366917.db2.gz PDWKPMGFKZTBNM-UHFFFAOYSA-N 0 0 192.169 0.230 10 0 ACAERN COC(=O)Cc1ccc(F)nc1 258492785 573366959 /nfs/dbraw/zinc/36/69/59/573366959.db2.gz KGXQCQKOQGHOPE-UHFFFAOYSA-N 0 0 169.155 0.936 10 0 ACAERN COc1c(C)nc2c(N)ccnn12 238370181 573366985 /nfs/dbraw/zinc/36/69/85/573366985.db2.gz RGEZHGDISRDOQP-UHFFFAOYSA-N 0 0 178.195 0.629 10 0 ACAERN CC[C@H](O)n1ccnn1 117851800 573367096 /nfs/dbraw/zinc/36/70/96/573367096.db2.gz POGAWEJUWSRGHA-YFKPBYRVSA-N 0 0 127.147 0.179 10 0 ACAERN CC[C@H](O)[C@H](F)C(=O)OC 258637709 573367794 /nfs/dbraw/zinc/36/77/94/573367794.db2.gz YMAOAJFXNXCXFH-WHFBIAKZSA-N 0 0 150.149 0.268 10 0 ACAERN COC[C@H](N)c1noc(C2CC2)n1 129777981 573367163 /nfs/dbraw/zinc/36/71/63/573367163.db2.gz KFKNQYIZTUJKFQ-LURJTMIESA-N 0 0 183.211 0.593 10 0 ACAERN CC(=O)CNC(=O)NC1CC1 83021769 573367259 /nfs/dbraw/zinc/36/72/59/573367259.db2.gz VTLDLDDHODUVEN-UHFFFAOYSA-N 0 0 156.185 0.037 10 0 ACAERN C[C@@H](CO)c1cccc([C@H](O)CO)c1 258008430 573367801 /nfs/dbraw/zinc/36/78/01/573367801.db2.gz HCGPOPNYJGLXKC-GZMMTYOYSA-N 0 0 196.246 0.808 10 0 ACAERN Cc1cc([C@H](C)O)c(C)nn1 642815697 573367285 /nfs/dbraw/zinc/36/72/85/573367285.db2.gz FWFHIRTWWGWKPH-ZETCQYMHSA-N 0 0 152.197 0.775 10 0 ACAERN CCOc1nc([C@@H](N)COC)no1 129777348 573367334 /nfs/dbraw/zinc/36/73/34/573367334.db2.gz OMFQTULZGJONOH-YFKPBYRVSA-N 0 0 187.199 0.115 10 0 ACAERN COC(C)(C)C(=O)O[C@H]1CCOC1 308366165 573367365 /nfs/dbraw/zinc/36/73/65/573367365.db2.gz ODTIMWZIGLZMMJ-ZETCQYMHSA-N 0 0 188.223 0.744 10 0 ACAERN O=C1CO[C@H]([C@@H]2CCSC2)CN1 258315003 573367387 /nfs/dbraw/zinc/36/73/87/573367387.db2.gz JYTVPNHJKLWGDN-RQJHMYQMSA-N 0 0 187.264 0.255 10 0 ACAERN CC(C)(C)[N@@H+]1CC[C@@](N)(C(=O)[O-])C1 259430376 573367398 /nfs/dbraw/zinc/36/73/98/573367398.db2.gz UMBHMXLVYXLLAU-VIFPVBQESA-N 0 0 186.255 0.273 10 0 ACAERN NCc1ncn(-c2ccccc2F)n1 107135567 573367401 /nfs/dbraw/zinc/36/74/01/573367401.db2.gz KUKQSEVHABZBAY-UHFFFAOYSA-N 0 0 192.197 0.865 10 0 ACAERN COC[C@H](C(=O)OC)[C@H]1CCOC1 258316821 573367426 /nfs/dbraw/zinc/36/74/26/573367426.db2.gz XLKGZKSUXCXONO-YUMQZZPRSA-N 0 0 188.223 0.459 10 0 ACAERN COC(=O)c1cc(N)oc(=O)c1 238370166 573367446 /nfs/dbraw/zinc/36/74/46/573367446.db2.gz DCECDYHTFLPHDX-UHFFFAOYSA-N 0 0 169.136 0.009 10 0 ACAERN COC(=O)[C@@H](C)n1cc(C(C)=O)cn1 308564533 573367450 /nfs/dbraw/zinc/36/74/50/573367450.db2.gz XRQHHOKEZUFBDG-ZCFIWIBFSA-N 0 0 196.206 0.820 10 0 ACAERN CC(=O)CNC(=O)NC1CCCC1 83021765 573367461 /nfs/dbraw/zinc/36/74/61/573367461.db2.gz VXWUPDVJQHDKKX-UHFFFAOYSA-N 0 0 184.239 0.817 10 0 ACAERN CCCC(C)(C)NC(=O)NCCO 308366664 573367467 /nfs/dbraw/zinc/36/74/67/573367467.db2.gz OHXCZKIYWSURTM-UHFFFAOYSA-N 0 0 188.271 0.857 10 0 ACAERN CCN1C(=O)C[C@@H](C(=O)OC)C1(C)C 259099174 573367472 /nfs/dbraw/zinc/36/74/72/573367472.db2.gz AHPFLFCXOGHEST-ZETCQYMHSA-N 0 0 199.250 0.806 10 0 ACAERN O=C1CC(=O)N[C@@H](c2ccccn2)C1 107134323 573367511 /nfs/dbraw/zinc/36/75/11/573367511.db2.gz XLESBFLCCZKXJG-SECBINFHSA-N 0 0 190.202 0.602 10 0 ACAERN CC[C@H](O)c1ccnc(N)n1 117842203 573367536 /nfs/dbraw/zinc/36/75/36/573367536.db2.gz UWJBSSXERIXLCT-LURJTMIESA-N 0 0 153.185 0.502 10 0 ACAERN CC1(C)OC[C@H](c2ccnc(N)n2)O1 117845516 573367547 /nfs/dbraw/zinc/36/75/47/573367547.db2.gz WADPQTHITWOHTF-SSDOTTSWSA-N 0 0 195.222 0.883 10 0 ACAERN CCCNC(=O)c1c(C)n(C)oc1=O 74660443 573367671 /nfs/dbraw/zinc/36/76/71/573367671.db2.gz QQUWAUFGSICFRP-UHFFFAOYSA-N 0 0 198.222 0.427 10 0 ACAERN COC(=O)CCC[C@@H]1CCC(=O)N1 259610140 573367573 /nfs/dbraw/zinc/36/75/73/573367573.db2.gz DRKOWYCFJYTLTR-SSDOTTSWSA-N 0 0 185.223 0.608 10 0 ACAERN COC1=CC(=O)N2CC[C@@H]3C[C@@H]1[C@@H]32 238370569 573367644 /nfs/dbraw/zinc/36/76/44/573367644.db2.gz DTCQVWXTWSPBIL-MATHAZKKSA-N 0 0 179.219 0.767 10 0 ACAERN CC[C@H](C)[C@H](NN)[C@@H]1C[C@H]1OC 689948387 573367648 /nfs/dbraw/zinc/36/76/48/573367648.db2.gz FECCWCXZFJLBLX-KDXUFGMBSA-N 0 0 172.272 0.899 10 0 ACAERN NN[C@@H](COC1CCC1)C1CC1 714913425 573367657 /nfs/dbraw/zinc/36/76/57/573367657.db2.gz AAOROFFIGMHZMF-VIFPVBQESA-N 0 0 170.256 0.797 10 0 ACAERN CC(C)c1nc(C[NH3+])c(C(=O)[O-])o1 258325855 573368237 /nfs/dbraw/zinc/36/82/37/573368237.db2.gz UQUYEEIOJZBPQP-UHFFFAOYSA-N 0 0 184.195 0.955 10 0 ACAERN C[C@@H](C(=O)[O-])C1=CCC[N@H+](C)C1 258008063 573367865 /nfs/dbraw/zinc/36/78/65/573367865.db2.gz IWOHKYGYHVHZAE-SSDOTTSWSA-N 0 0 169.224 0.969 10 0 ACAERN O=CN1C[C@H]2C[C@H]2C1 117772501 573368240 /nfs/dbraw/zinc/36/82/40/573368240.db2.gz CSHVAQCQVCDPRR-OLQVQODUSA-N 0 0 111.144 0.095 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](F)C(C)C 238369937 573367906 /nfs/dbraw/zinc/36/79/06/573367906.db2.gz JXSCOWNRQCWKRN-WDSKDSINSA-N 0 0 163.192 0.481 10 0 ACAERN COc1ccc2ncc(=O)c(N)c-2[nH]1 117850529 573367928 /nfs/dbraw/zinc/36/79/28/573367928.db2.gz OLZYHRWQLLCZHV-UHFFFAOYSA-N 0 0 191.190 0.926 10 0 ACAERN CC1(C)COC(CCO)=N1 214795128 573367933 /nfs/dbraw/zinc/36/79/33/573367933.db2.gz XJAPZODYNWYSOC-UHFFFAOYSA-N 0 0 143.186 0.576 10 0 ACAERN Oc1ccc(C2CNNC2)cc1 258492788 573368214 /nfs/dbraw/zinc/36/82/14/573368214.db2.gz KHCICFKSMDWXIZ-UHFFFAOYSA-N 0 0 164.208 0.584 10 0 ACAERN O=C([O-])/C=C\C[C@H]1CCC[NH2+]1 258326028 573368014 /nfs/dbraw/zinc/36/80/14/573368014.db2.gz WQVKZJVGGNLLTP-FSRBREEPSA-N 0 0 155.197 0.769 10 0 ACAERN COC[C@H](N)c1noc(C2CCC2)n1 129766920 573368049 /nfs/dbraw/zinc/36/80/49/573368049.db2.gz BGJMUYCQZLSKPL-ZETCQYMHSA-N 0 0 197.238 0.983 10 0 ACAERN O=C1NCCN1CC(F)F 117844171 573368083 /nfs/dbraw/zinc/36/80/83/573368083.db2.gz VYEMLALBQHIFCC-UHFFFAOYSA-N 0 0 150.128 0.277 10 0 ACAERN C[C@@H](O)/C=C/N1CCOC1=O 238380408 573368112 /nfs/dbraw/zinc/36/81/12/573368112.db2.gz ONDGNZWJDVOOBK-YRFDSLTASA-N 0 0 157.169 0.333 10 0 ACAERN COCCNC(=O)CCc1ccc[nH]1 74682144 573368117 /nfs/dbraw/zinc/36/81/17/573368117.db2.gz IMOUMXIEDMARLG-UHFFFAOYSA-N 0 0 196.250 0.710 10 0 ACAERN COC[C@H]([NH2+]CCC(F)F)C(=O)[O-] 308374352 573368170 /nfs/dbraw/zinc/36/81/70/573368170.db2.gz MOQOFGRFILZXGW-YFKPBYRVSA-N 0 0 197.181 0.331 10 0 ACAERN CCOc1nccc(C(=O)CN)c1F 308564245 573368175 /nfs/dbraw/zinc/36/81/75/573368175.db2.gz XRHJRPMZXCWYJH-UHFFFAOYSA-N 0 0 198.197 0.761 10 0 ACAERN C[C@H](O)c1ccnc(N)n1 117834449 573368181 /nfs/dbraw/zinc/36/81/81/573368181.db2.gz GRCYXPAUEDBQEP-BYPYZUCNSA-N 0 0 139.158 0.112 10 0 ACAERN C[C@H](O[C@H]1C[NH2+]CC[C@@H]1C)C(=O)[O-] 235575159 573368209 /nfs/dbraw/zinc/36/82/09/573368209.db2.gz MAONJVYUQAUYDZ-FXQIFTODSA-N 0 0 187.239 0.474 10 0 ACAERN C[NH+]1CCC([C@H](CO)C(=O)[O-])CC1 107132690 573369058 /nfs/dbraw/zinc/36/90/58/573369058.db2.gz GTOUHPBXMJOBGO-QMMMGPOBSA-N 0 0 187.239 0.021 10 0 ACAERN CC[C@@H](O)[C@H](F)C(=O)OC 258637705 573369067 /nfs/dbraw/zinc/36/90/67/573369067.db2.gz YMAOAJFXNXCXFH-UHNVWZDZSA-N 0 0 150.149 0.268 10 0 ACAERN NOCc1ccno1 86335475 573371564 /nfs/dbraw/zinc/37/15/64/573371564.db2.gz XNDKUHKXSOKMOI-UHFFFAOYSA-N 0 0 114.104 0.065 10 0 ACAERN CS(=O)(=O)c1ccc(ON)cc1 86335722 573371591 /nfs/dbraw/zinc/37/15/91/573371591.db2.gz GTEATPFCGAPSKL-UHFFFAOYSA-N 0 0 187.220 0.343 10 0 ACAERN CO[C@@H](C)[C@@](C)(O)C(C)=O 238369946 573371598 /nfs/dbraw/zinc/37/15/98/573371598.db2.gz WBRBUAWSJMXQPL-BQBZGAKWSA-N 0 0 146.186 0.361 10 0 ACAERN NOCc1noc(C2CC2)n1 86335292 573371603 /nfs/dbraw/zinc/37/16/03/573371603.db2.gz GIULCFDIQAXSBP-UHFFFAOYSA-N 0 0 155.157 0.337 10 0 ACAERN CCCNC(=O)Cc1cocn1 74686517 573371608 /nfs/dbraw/zinc/37/16/08/573371608.db2.gz OVSDKEAADVTKSR-UHFFFAOYSA-N 0 0 168.196 0.743 10 0 ACAERN CCCn1ncnc1CON 86335675 573371609 /nfs/dbraw/zinc/37/16/09/573371609.db2.gz NDDHNLWFIRXGSJ-UHFFFAOYSA-N 0 0 156.189 0.078 10 0 ACAERN O=C1CCC[C@H]2[C@@H](CO)CCCN12 107129556 573371631 /nfs/dbraw/zinc/37/16/31/573371631.db2.gz OKCMJILQYPIACK-BDAKNGLRSA-N 0 0 183.251 0.770 10 0 ACAERN O=C1CC(=O)N[C@@H](c2ccncc2)C1 107134318 573371639 /nfs/dbraw/zinc/37/16/39/573371639.db2.gz XWACONSRYUASFS-SECBINFHSA-N 0 0 190.202 0.602 10 0 ACAERN CC(C)CNC(=O)Cc1cocn1 74686526 573371647 /nfs/dbraw/zinc/37/16/47/573371647.db2.gz MPGWYMZNNVKAQI-UHFFFAOYSA-N 0 0 182.223 0.989 10 0 ACAERN C[C@H]1C[C@H](O)[C@@H]2OC(C)(C)O[C@H]12 117797546 573371674 /nfs/dbraw/zinc/37/16/74/573371674.db2.gz PZPDNDGZZCQEFV-HSNKUXOKSA-N 0 0 172.224 0.907 10 0 ACAERN C[C@@]1(CCCO)CC[C@@H](C(=O)[O-])[NH2+]1 258323073 573373065 /nfs/dbraw/zinc/37/30/65/573373065.db2.gz XTFJWZQMZRMYQZ-IONNQARKSA-N 0 0 187.239 0.354 10 0 ACAERN CONCc1ccc2oc(=O)[nH]c2c1 258014319 573373070 /nfs/dbraw/zinc/37/30/70/573373070.db2.gz HRTXULORQWBBPM-UHFFFAOYSA-N 0 0 194.190 0.772 10 0 ACAERN C[C@]1(CCCO)CC[C@@H](C(=O)[O-])[NH2+]1 258323071 573373071 /nfs/dbraw/zinc/37/30/71/573373071.db2.gz XTFJWZQMZRMYQZ-CBAPKCEASA-N 0 0 187.239 0.354 10 0 ACAERN CCC[C@@H]1OC(=O)N(C)[C@H]1CO 258320477 573372930 /nfs/dbraw/zinc/37/29/30/573372930.db2.gz UGOYENJJBFZGQO-BQBZGAKWSA-N 0 0 173.212 0.598 10 0 ACAERN CO[C@H]1N=C(C)Nc2nncnc21 238371357 573373078 /nfs/dbraw/zinc/37/30/78/573373078.db2.gz IEMNUSABBRBVPC-SSDOTTSWSA-N 0 0 179.183 0.170 10 0 ACAERN CC[C@H](C)[C@H](NN)[C@H]1C[C@@H]1OC 689948385 573371689 /nfs/dbraw/zinc/37/16/89/573371689.db2.gz FECCWCXZFJLBLX-JBDRJPRFSA-N 0 0 172.272 0.899 10 0 ACAERN COCCc1cn2c(n1)[C@H](O)CCC2 258327033 573371699 /nfs/dbraw/zinc/37/16/99/573371699.db2.gz KLJAJJOOVWHELV-SECBINFHSA-N 0 0 196.250 0.899 10 0 ACAERN CC(C)c1noc(CON)n1 86335358 573371701 /nfs/dbraw/zinc/37/17/01/573371701.db2.gz AAQUAFUEYVOUDX-UHFFFAOYSA-N 0 0 157.173 0.583 10 0 ACAERN O=C1NC[C@H]2COCC[C@H]2O1 259429444 573371704 /nfs/dbraw/zinc/37/17/04/573371704.db2.gz UBDZJYZNKAPZMS-NTSWFWBYSA-N 0 0 157.169 0.131 10 0 ACAERN CSC[C@H]1C(=O)CC[C@H]1CO 238372399 573372948 /nfs/dbraw/zinc/37/29/48/573372948.db2.gz BXKBLYKTUXLLRA-NKWVEPMBSA-N 0 0 174.265 0.937 10 0 ACAERN C[C@H](ON)C(=O)N1CCCCCC1 86335297 573371706 /nfs/dbraw/zinc/37/17/06/573371706.db2.gz ZEONYEWBXUBKES-QMMMGPOBSA-N 0 0 186.255 0.668 10 0 ACAERN Cc1ncnc2[nH]c(=O)ccc12 117784809 573371711 /nfs/dbraw/zinc/37/17/11/573371711.db2.gz PHOLLAGTGGRDBH-UHFFFAOYSA-N 0 0 161.164 0.627 10 0 ACAERN COCc1cnn(C)c1C=O 258639800 573371712 /nfs/dbraw/zinc/37/17/12/573371712.db2.gz YQTRJDSOGCFRLI-UHFFFAOYSA-N 0 0 154.169 0.379 10 0 ACAERN CC[C@H](O)C[C@]1(C(=O)[O-])CC[NH2+]C1 86341443 573371716 /nfs/dbraw/zinc/37/17/16/573371716.db2.gz ZNTUYQTVZHOVKK-IONNQARKSA-N 0 0 187.239 0.212 10 0 ACAERN CC(C)CNC(=O)[C@H](C)ON 86335285 573371724 /nfs/dbraw/zinc/37/17/24/573371724.db2.gz AQLGHAZGRACWGX-LURJTMIESA-N 0 0 160.217 0.037 10 0 ACAERN O=c1oc(CCO)nc2ccccc12 107134837 573371764 /nfs/dbraw/zinc/37/17/64/573371764.db2.gz XFSOYOXXXJKOKB-UHFFFAOYSA-N 0 0 191.186 0.723 10 0 ACAERN CCc1ncc(C=O)n1C 211697415 573371779 /nfs/dbraw/zinc/37/17/79/573371779.db2.gz UNGLSGHFTORACZ-UHFFFAOYSA-N 0 0 138.170 0.795 10 0 ACAERN NOCc1ccc(C(N)=O)cc1F 86335294 573372951 /nfs/dbraw/zinc/37/29/51/573372951.db2.gz IHGQBRNXIPTTTA-UHFFFAOYSA-N 0 0 184.170 0.315 10 0 ACAERN OCc1nnnn1-c1ccccc1F 258638684 573371808 /nfs/dbraw/zinc/37/18/08/573371808.db2.gz RYSICOBBRALNBA-UHFFFAOYSA-N 0 0 194.169 0.294 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2COCC[C@H]2C1 107130901 573371819 /nfs/dbraw/zinc/37/18/19/573371819.db2.gz KDHHBYLVCOMHRQ-BIIVOSGPSA-N 0 0 185.223 0.086 10 0 ACAERN CONCc1noc(CC(C)C)n1 308366744 573371820 /nfs/dbraw/zinc/37/18/20/573371820.db2.gz OMCAEQZZBKLMTG-UHFFFAOYSA-N 0 0 185.227 0.919 10 0 ACAERN CONCc1ccc(O)cc1C=O 258015709 573371822 /nfs/dbraw/zinc/37/18/22/573371822.db2.gz NKYSROPMFIFXRU-UHFFFAOYSA-N 0 0 181.191 0.856 10 0 ACAERN C[NH+]1CCC([C@@H](CF)C(=O)[O-])CC1 107133891 573371848 /nfs/dbraw/zinc/37/18/48/573371848.db2.gz HOGPGJBYZKVNRI-MRVPVSSYSA-N 0 0 189.230 0.999 10 0 ACAERN CCc1nnc(CON)o1 86335290 573371869 /nfs/dbraw/zinc/37/18/69/573371869.db2.gz JDUJGDZRSQMFJR-UHFFFAOYSA-N 0 0 143.146 0.022 10 0 ACAERN C[C@@H](ON)C(=O)NC1CCCC1 86335477 573372954 /nfs/dbraw/zinc/37/29/54/573372954.db2.gz OBTMVVMILFHNLS-ZCFIWIBFSA-N 0 0 172.228 0.324 10 0 ACAERN Cc1ccccc1NC(=O)CON 86335279 573371892 /nfs/dbraw/zinc/37/18/92/573371892.db2.gz WUTOOZKBXYYATJ-UHFFFAOYSA-N 0 0 180.207 0.824 10 0 ACAERN COCCc1ncc2n1CC[C@@H](O)C2 258016469 573371909 /nfs/dbraw/zinc/37/19/09/573371909.db2.gz BQXAYVAYPQXBRZ-SECBINFHSA-N 0 0 196.250 0.379 10 0 ACAERN CO[C@H]1CCC[C@@H](ON)C1 86335344 573371937 /nfs/dbraw/zinc/37/19/37/573371937.db2.gz IZJNFKJSPRFZNQ-NKWVEPMBSA-N 0 0 145.202 0.834 10 0 ACAERN COc1nc(C)cc(CO)c1CO 238371751 573372957 /nfs/dbraw/zinc/37/29/57/573372957.db2.gz HFPYKOQBIYSKFT-UHFFFAOYSA-N 0 0 183.207 0.383 10 0 ACAERN COc1ccc(N)c2c1CN(C)C2=O 117826901 573371945 /nfs/dbraw/zinc/37/19/45/573371945.db2.gz MBIJFQYACCRHOQ-UHFFFAOYSA-N 0 0 192.218 0.863 10 0 ACAERN NOCC(=O)NCc1ccccc1 86335460 573371971 /nfs/dbraw/zinc/37/19/71/573371971.db2.gz ACXJGXQYBPFOES-UHFFFAOYSA-N 0 0 180.207 0.193 10 0 ACAERN NOC[C@@H]1Cc2ccccc2O1 86335391 573371977 /nfs/dbraw/zinc/37/19/77/573371977.db2.gz MEMLNOAQEGLSKR-QMMMGPOBSA-N 0 0 165.192 0.880 10 0 ACAERN C[C@@]1([C@H]2CCOC2)CCC(=O)N1 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238371651 573375256 /nfs/dbraw/zinc/37/52/56/573375256.db2.gz HIMGJRZQXQDTLI-UHFFFAOYSA-N 0 0 166.176 0.714 10 0 ACAERN Cc1ncc2c(n1)C[NH2+][C@H]2CC(=O)[O-] 107136383 573375259 /nfs/dbraw/zinc/37/52/59/573375259.db2.gz QOJVHGADFMZFBU-ZETCQYMHSA-N 0 0 193.206 0.404 10 0 ACAERN C[C@H]([NH2+][C@H](C)CCO)[C@@H](C)C(=O)[O-] 133067429 573375049 /nfs/dbraw/zinc/37/50/49/573375049.db2.gz VCQKJYMYFDRRFW-PRJMDXOYSA-N 0 0 189.255 0.456 10 0 ACAERN COC(=O)[C@@H](N)c1cc[nH]c1 238372065 573375063 /nfs/dbraw/zinc/37/50/63/573375063.db2.gz COHSWJXAANPBPD-LURJTMIESA-N 0 0 154.169 0.188 10 0 ACAERN O=C(Cn1cccc1)N1CCOCC1 74694032 573375135 /nfs/dbraw/zinc/37/51/35/573375135.db2.gz PSRJNPDJZQKZQG-UHFFFAOYSA-N 0 0 194.234 0.347 10 0 ACAERN CO[C@H]1N=CNc2ncncc21 238371537 573375138 /nfs/dbraw/zinc/37/51/38/573375138.db2.gz WUMIFJASTWEUGK-SSDOTTSWSA-N 0 0 164.168 0.385 10 0 ACAERN O=C([O-])[C@H]1C=C[C@H]([NH+]2CC=CC2)C1 117899156 573375141 /nfs/dbraw/zinc/37/51/41/573375141.db2.gz WNVSGUAGRAKZGA-IUCAKERBSA-N 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573375762 /nfs/dbraw/zinc/37/57/62/573375762.db2.gz MRMVHBWDNWELMM-HTQZYQBOSA-N 0 0 181.239 0.189 10 0 ACAERN COC1=C(Cl)[C@@H](OC)OC1=O 238371849 573375763 /nfs/dbraw/zinc/37/57/63/573375763.db2.gz IMDRHZIHDYYDFF-LURJTMIESA-N 0 0 178.571 0.613 10 0 ACAERN COC(=O)[C@@H]1Cc2ccncc2N1 238371026 573375771 /nfs/dbraw/zinc/37/57/71/573375771.db2.gz MIUSUSKGHYPEAD-ZETCQYMHSA-N 0 0 178.191 0.591 10 0 ACAERN C[C@H]1CC[C@H](NC(=S)NN)[C@@H]1C 83045644 573375890 /nfs/dbraw/zinc/37/58/90/573375890.db2.gz TXVADDFXOBLQLT-XVMARJQXSA-N 0 0 187.312 0.759 10 0 ACAERN COCC[C@@H](C)C(=O)OC[C@H](C)O 308375117 573375910 /nfs/dbraw/zinc/37/59/10/573375910.db2.gz RUXOCSJSEDFORZ-SFYZADRCSA-N 0 0 190.239 0.583 10 0 ACAERN C[C@@H](O)CCNC(=O)C1=COCC1 308376797 573375938 /nfs/dbraw/zinc/37/59/38/573375938.db2.gz OGJGIOMHMZSHAP-SSDOTTSWSA-N 0 0 185.223 0.178 10 0 ACAERN CO[C@H]1C(=O)N[C@@H]1c1ccc(O)cc1 238371333 573376009 /nfs/dbraw/zinc/37/60/09/573376009.db2.gz YWRLWDBVNJRFOI-RKDXNWHRSA-N 0 0 193.202 0.578 10 0 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0.427 10 0 ACAERN C=C1OCCCO1 117873904 573376160 /nfs/dbraw/zinc/37/61/60/573376160.db2.gz PWKDHWCKSUMJID-UHFFFAOYSA-N 0 0 100.117 0.895 10 0 ACAERN CCCCCNC(=O)CN1CCC1 308374652 573376170 /nfs/dbraw/zinc/37/61/70/573376170.db2.gz RPHGTQMYTRPYSJ-UHFFFAOYSA-N 0 0 184.283 0.999 10 0 ACAERN COCCONC1CCOCC1 133154677 573376174 /nfs/dbraw/zinc/37/61/74/573376174.db2.gz GXKOYEUTDQAHHI-UHFFFAOYSA-N 0 0 175.228 0.333 10 0 ACAERN CC(=O)c1sc(=O)n(C)c1C 117957800 573376216 /nfs/dbraw/zinc/37/62/16/573376216.db2.gz KLBJEBADZSVSPS-UHFFFAOYSA-N 0 0 171.221 0.958 10 0 ACAERN O=C([O-])[C@@H]1C=C[C@H]([NH+]2CC=CC2)C1 117899152 573376230 /nfs/dbraw/zinc/37/62/30/573376230.db2.gz WNVSGUAGRAKZGA-BDAKNGLRSA-N 0 0 179.219 0.888 10 0 ACAERN OCSCSCO 117910005 573376308 /nfs/dbraw/zinc/37/63/08/573376308.db2.gz VMYAHWLKMIFKAL-UHFFFAOYSA-N 0 0 140.229 0.310 10 0 ACAERN CC(C)[C@H](CO)N1C(=O)C[C@@H](C)C1=O 117930544 573376321 /nfs/dbraw/zinc/37/63/21/573376321.db2.gz DWYLZBAXFULMMN-SFYZADRCSA-N 0 0 199.250 0.398 10 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185.296 0.609 10 0 ACAERN C[NH+]1CCC2(CC1)C[C@]2(CO)C(=O)[O-] 107142345 573377833 /nfs/dbraw/zinc/37/78/33/573377833.db2.gz KEGLLMAUYIUOHL-JTQLQIEISA-N 0 0 199.250 0.165 10 0 ACAERN COCCONCc1cscn1 133142675 573376523 /nfs/dbraw/zinc/37/65/23/573376523.db2.gz VYYXQHPQQWBVSZ-UHFFFAOYSA-N 0 0 188.252 0.811 10 0 ACAERN C[C@H](CO)[N@H+](C)Cc1cnc(N)o1 308374998 573376540 /nfs/dbraw/zinc/37/65/40/573376540.db2.gz MWTIHPLHFPGYIC-ZCFIWIBFSA-N 0 0 185.227 0.069 10 0 ACAERN C[C@@H]1CC[C@@H](NS(C)(=O)=O)[C@@H]1C 83046628 573376554 /nfs/dbraw/zinc/37/65/54/573376554.db2.gz YHCFHLZUZCKCTE-BWZBUEFSSA-N 0 0 191.296 0.970 10 0 ACAERN O=C([O-])[C@]1([C@@H]2CCOC2)CC[NH2+]C1 86341451 573376583 /nfs/dbraw/zinc/37/65/83/573376583.db2.gz QNAGEWLTPKYGNL-VXNVDRBHSA-N 0 0 185.223 0.087 10 0 ACAERN C[C@@H](O)CCCn1ccc(=O)[nH]c1=O 308565200 573376591 /nfs/dbraw/zinc/37/65/91/573376591.db2.gz HJQOZVYPNIHUDD-SSDOTTSWSA-N 0 0 198.222 0.110 10 0 ACAERN C[C@]1(C(=O)[O-])C[C@@H](C2CC2)C[NH2+]1 258329558 573376594 /nfs/dbraw/zinc/37/65/94/573376594.db2.gz WYMJHXVQUBOBJM-VXNVDRBHSA-N 0 0 169.224 0.849 10 0 ACAERN COCCON[C@H](C)COC 133139443 573376597 /nfs/dbraw/zinc/37/65/97/573376597.db2.gz FPCYMVVFXGUFGE-SSDOTTSWSA-N 0 0 163.217 0.189 10 0 ACAERN COC(=O)c1cc(O)cc(C(N)=O)c1 238372674 573377837 /nfs/dbraw/zinc/37/78/37/573377837.db2.gz YJVPJMDLSJYEHS-UHFFFAOYSA-N 0 0 195.174 0.278 10 0 ACAERN CC(=O)CCN1C(=O)[C@@H](C)[C@@H](C)C1=O 117871549 573376685 /nfs/dbraw/zinc/37/66/85/573376685.db2.gz PADOFFJTALZACB-OCAPTIKFSA-N 0 0 197.234 0.607 10 0 ACAERN CONC[C@H](C)Cn1ccnc1C 308376523 573376705 /nfs/dbraw/zinc/37/67/05/573376705.db2.gz SKSXIEJXEDMQKX-QMMMGPOBSA-N 0 0 183.255 0.979 10 0 ACAERN [NH3+]C[C@](CF)(C(=O)[O-])C1CC1 258641275 573376727 /nfs/dbraw/zinc/37/67/27/573376727.db2.gz YUKLDUUYDXUGCS-ZETCQYMHSA-N 0 0 161.176 0.396 10 0 ACAERN C[C@@H]1CC[C@H](N2CCNCC2=O)[C@@H]1C 83046876 573376735 /nfs/dbraw/zinc/37/67/35/573376735.db2.gz XRKXZGBOWIQVAF-BBBLOLIVSA-N 0 0 196.294 0.853 10 0 ACAERN Cc1[n-]n([C@H](C)C2CC2)c(=O)c1C[NH3+] 117915126 573376762 /nfs/dbraw/zinc/37/67/62/573376762.db2.gz DKQOZDJCFFKGND-VXNVDRBHSA-N 0 0 195.266 0.578 10 0 ACAERN COC(=O)c1cnn2c1CCC2=O 259610253 573376796 /nfs/dbraw/zinc/37/67/96/573376796.db2.gz DVGMVSMXCRWPQX-UHFFFAOYSA-N 0 0 180.163 0.256 10 0 ACAERN O=C([O-])[C@@H]1C=C[C@@H]([NH+]2CC=CC2)C1 117899153 573376833 /nfs/dbraw/zinc/37/68/33/573376833.db2.gz WNVSGUAGRAKZGA-RKDXNWHRSA-N 0 0 179.219 0.888 10 0 ACAERN COC(=O)[C@H](O)c1ccc(C)nc1C 259610259 573376844 /nfs/dbraw/zinc/37/68/44/573376844.db2.gz DVOQOOOZFXVBDR-SECBINFHSA-N 0 0 195.218 0.905 10 0 ACAERN COCCON[C@@H]1CCSC1 133141453 573376851 /nfs/dbraw/zinc/37/68/51/573376851.db2.gz CVADEUCJQDGRKF-SSDOTTSWSA-N 0 0 177.269 0.660 10 0 ACAERN C[C@]1(C(=O)[O-])C[C@H](C2CC2)C[NH2+]1 258329555 573376856 /nfs/dbraw/zinc/37/68/56/573376856.db2.gz WYMJHXVQUBOBJM-IONNQARKSA-N 0 0 169.224 0.849 10 0 ACAERN COCC[C@@H](C[NH2+]C1CC1)C(=O)[O-] 258329501 573376879 /nfs/dbraw/zinc/37/68/79/573376879.db2.gz YMIFQLLBOFYCSF-ZETCQYMHSA-N 0 0 187.239 0.476 10 0 ACAERN CCn1cnc([C@H](O)[C@@H](O)C(C)C)c1 308565515 573376883 /nfs/dbraw/zinc/37/68/83/573376883.db2.gz YDFLWUKLKAEAID-UWVGGRQHSA-N 0 0 198.266 0.953 10 0 ACAERN CN(C(=O)C=O)C(C)(C)C 258641070 573376915 /nfs/dbraw/zinc/37/69/15/573376915.db2.gz FZFLSDQUPWUVDL-UHFFFAOYSA-N 0 0 143.186 0.442 10 0 ACAERN CC(C)[C@@H](F)C(=O)OCCO 393628958 573376975 /nfs/dbraw/zinc/37/69/75/573376975.db2.gz BKSRHTADEWBMJS-ZCFIWIBFSA-N 0 0 164.176 0.516 10 0 ACAERN COc1c[nH]c2coc(=O)c-2c1 238372878 573376991 /nfs/dbraw/zinc/37/69/91/573376991.db2.gz VBCRNCOLMBNIPZ-UHFFFAOYSA-N 0 0 165.148 0.761 10 0 ACAERN CN[C@@H](CO)c1ncc(F)cc1F 238373591 573377007 /nfs/dbraw/zinc/37/70/07/573377007.db2.gz ARFDYXMKYPAVMJ-ZETCQYMHSA-N 0 0 188.177 0.613 10 0 ACAERN NNc1nc(C2CCOCC2)c[nH]1 259093187 573377021 /nfs/dbraw/zinc/37/70/21/573377021.db2.gz NEPIHLSCWGCUDI-UHFFFAOYSA-N 0 0 182.227 0.589 10 0 ACAERN COc1nc(C)nc2nc[nH]c12 238373141 573377051 /nfs/dbraw/zinc/37/70/51/573377051.db2.gz OQFYOEACRWWLJV-UHFFFAOYSA-N 0 0 164.168 0.670 10 0 ACAERN CON(C)C(=O)CCN1CC(F)C1 308375045 573377062 /nfs/dbraw/zinc/37/70/62/573377062.db2.gz RSMUYLLZLQLPFR-UHFFFAOYSA-N 0 0 190.218 0.050 10 0 ACAERN O=C([O-])[C@@]1(C[C@@H]2CCOC2)CC[NH2+]C1 86341496 573377074 /nfs/dbraw/zinc/37/70/74/573377074.db2.gz VPMZRCGCXOLEJB-WCBMZHEXSA-N 0 0 199.250 0.477 10 0 ACAERN C[C@H](O)[C@H](O)Cc1nccs1 117878615 573377114 /nfs/dbraw/zinc/37/71/14/573377114.db2.gz CHFAGXNXZCOGCK-NTSWFWBYSA-N 0 0 173.237 0.427 10 0 ACAERN CC(=O)CC12OCC(CO1)CO2 259431002 573377145 /nfs/dbraw/zinc/37/71/45/573377145.db2.gz JHEZFVQMIAMAOF-UHFFFAOYSA-N 0 0 172.180 0.313 10 0 ACAERN CC(C)[C@@H](CO)N1C(=O)C[C@@H](C)C1=O 117930576 573377168 /nfs/dbraw/zinc/37/71/68/573377168.db2.gz DWYLZBAXFULMMN-HTQZYQBOSA-N 0 0 199.250 0.398 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H](C(F)F)C1CC1 308374895 573377197 /nfs/dbraw/zinc/37/71/97/573377197.db2.gz MTXIXIDCUHYIKO-INEUFUBQSA-N 0 0 193.193 0.527 10 0 ACAERN CO[C@H]1OCCC[C@H]1c1cc(=O)[nH][nH]1 238373644 573377198 /nfs/dbraw/zinc/37/71/98/573377198.db2.gz ICNUNAUSXKHFTN-RCOVLWMOSA-N 0 0 198.222 0.261 10 0 ACAERN O=C([O-])[C@]1(CC(F)F)CC[NH2+]C1 86341553 573377216 /nfs/dbraw/zinc/37/72/16/573377216.db2.gz MIQIGNSMCNSEGM-ZETCQYMHSA-N 0 0 179.166 0.706 10 0 ACAERN CON(C)CCCO[C@H]1CCOC1 308376588 573377221 /nfs/dbraw/zinc/37/72/21/573377221.db2.gz SOBCYWRXWGUNMT-VIFPVBQESA-N 0 0 189.255 0.675 10 0 ACAERN CCn1cnc([C@H](O)[C@H](O)C(C)C)c1 308565519 573377222 /nfs/dbraw/zinc/37/72/22/573377222.db2.gz YDFLWUKLKAEAID-ZJUUUORDSA-N 0 0 198.266 0.953 10 0 ACAERN COC(=O)c1cnc(N(C)C)o1 259610257 573377238 /nfs/dbraw/zinc/37/72/38/573377238.db2.gz DVMKOFYVBAKUIJ-UHFFFAOYSA-N 0 0 170.168 0.527 10 0 ACAERN C[C@@H](O)[C@@H](O)Cc1nccs1 117878608 573377262 /nfs/dbraw/zinc/37/72/62/573377262.db2.gz CHFAGXNXZCOGCK-RITPCOANSA-N 0 0 173.237 0.427 10 0 ACAERN CNC(=O)[C@@H](C[NH3+])c1cccc(F)c1 258640537 573377274 /nfs/dbraw/zinc/37/72/74/573377274.db2.gz SDCHSRJSWSYRCC-VIFPVBQESA-N 0 0 196.225 0.614 10 0 ACAERN COCCONCc1cncs1 133142895 573377285 /nfs/dbraw/zinc/37/72/85/573377285.db2.gz CUIHWFBUWCJYHK-UHFFFAOYSA-N 0 0 188.252 0.811 10 0 ACAERN COC(=O)N[C@H]1C=CCO[C@@H]1OC 238373354 573377304 /nfs/dbraw/zinc/37/73/04/573377304.db2.gz PUJFIZROFFCNFG-BQBZGAKWSA-N 0 0 187.195 0.270 10 0 ACAERN NC(=O)CN(CC(F)F)CC1CC1 308374917 573377335 /nfs/dbraw/zinc/37/73/35/573377335.db2.gz MUKPAVVFEQQCBS-UHFFFAOYSA-N 0 0 192.209 0.449 10 0 ACAERN COC(=O)[C@H]1[C@H]2CCC[C@H]2C[C@H]1O 238374074 573377363 /nfs/dbraw/zinc/37/73/63/573377363.db2.gz RBNQWAHNNMJZJY-MAUMQABQSA-N 0 0 184.235 0.957 10 0 ACAERN CONC[C@@H](C)Cn1ccnc1C 308376522 573377374 /nfs/dbraw/zinc/37/73/74/573377374.db2.gz SKSXIEJXEDMQKX-MRVPVSSYSA-N 0 0 183.255 0.979 10 0 ACAERN COc1cnc2c(c1)NCC(=O)N2 238372959 573377395 /nfs/dbraw/zinc/37/73/95/573377395.db2.gz CUKLKUCURMFCLK-UHFFFAOYSA-N 0 0 179.179 0.454 10 0 ACAERN NN=c1nc(-c2cc[nH]c2)cc[nH]1 259430881 573377402 /nfs/dbraw/zinc/37/74/02/573377402.db2.gz IJYKLJWNCRFWQR-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CCCC1([C@@H]([NH3+])CC(=O)[O-])COC1 258493052 573377403 /nfs/dbraw/zinc/37/74/03/573377403.db2.gz DBGBOXZENCXDRA-ZETCQYMHSA-N 0 0 187.239 0.605 10 0 ACAERN COCCONCc1nccs1 133154491 573377408 /nfs/dbraw/zinc/37/74/08/573377408.db2.gz PJBWVXUGUIGKLZ-UHFFFAOYSA-N 0 0 188.252 0.811 10 0 ACAERN COC1=CC=CN=C(OC)[C@@H]1C(N)=O 238373928 573377451 /nfs/dbraw/zinc/37/74/51/573377451.db2.gz ZXQURIXGDQGTSK-ZETCQYMHSA-N 0 0 196.206 0.190 10 0 ACAERN Cn1nncc1[C@@H](O)[C@@H](O)C(C)(C)C 236195498 573377511 /nfs/dbraw/zinc/37/75/11/573377511.db2.gz CLDYWSKVGATBKO-HTQZYQBOSA-N 0 0 199.254 0.256 10 0 ACAERN CC[C@H](O)C(=O)NCC1(F)CCC1 308376168 573377536 /nfs/dbraw/zinc/37/75/36/573377536.db2.gz SIFGPECGJIOHHN-ZETCQYMHSA-N 0 0 189.230 0.766 10 0 ACAERN C[C@@H](CO)Cc1cocn1 238372714 573377592 /nfs/dbraw/zinc/37/75/92/573377592.db2.gz BXOZPNXYGXMPKA-ZCFIWIBFSA-N 0 0 141.170 0.846 10 0 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258330037 573377937 /nfs/dbraw/zinc/37/79/37/573377937.db2.gz KOKVVZHPVIEEKH-ZETCQYMHSA-N 0 0 190.206 0.788 10 0 ACAERN COC(=O)C[C@H]1C[C@@H](C)OC(=O)N1 238373200 573377940 /nfs/dbraw/zinc/37/79/40/573377940.db2.gz ZZIARMYBWLGFIO-PHDIDXHHSA-N 0 0 187.195 0.437 10 0 ACAERN C[C@H](O)[C@@](C)(O)c1nccs1 117878597 573377971 /nfs/dbraw/zinc/37/79/71/573377971.db2.gz WHYOMPWIXOUPGI-CAHLUQPWSA-N 0 0 173.237 0.731 10 0 ACAERN CC(=O)CN1C(=O)[C@@H](C)[C@H](C)C1=O 117871571 573377977 /nfs/dbraw/zinc/37/79/77/573377977.db2.gz LASYTSGEMXVHAV-BQBZGAKWSA-N 0 0 183.207 0.216 10 0 ACAERN C[C@@H](Oc1cn[nH]c1)C(=O)NC1CC1 308565495 573377979 /nfs/dbraw/zinc/37/79/79/573377979.db2.gz YCGXVEWKAVHUOU-ZCFIWIBFSA-N 0 0 195.222 0.456 10 0 ACAERN C[C@@H]1C(=O)N(C[C@@H](C)O)C(=O)[C@@H]1C 117871610 573378004 /nfs/dbraw/zinc/37/80/04/573378004.db2.gz ZDEUSPAYUSUXRE-QYNIQEEDSA-N 0 0 185.223 0.008 10 0 ACAERN c1cnc2c(c1)nnn2[C@@H]1CCOC1 258330035 573378023 /nfs/dbraw/zinc/37/80/23/573378023.db2.gz 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573378105 /nfs/dbraw/zinc/37/81/05/573378105.db2.gz QNAGEWLTPKYGNL-CBAPKCEASA-N 0 0 185.223 0.087 10 0 ACAERN N#CNC(=O)c1ccc2c[nH]nc2c1 117896697 573378136 /nfs/dbraw/zinc/37/81/36/573378136.db2.gz ZSSALVLJAFLILR-UHFFFAOYSA-N 0 0 186.174 0.774 10 0 ACAERN COC(=O)[C@@H](N)Cn1cccc1C 259610293 573378181 /nfs/dbraw/zinc/37/81/81/573378181.db2.gz DWTWCBUUPCEFQS-QMMMGPOBSA-N 0 0 182.223 0.297 10 0 ACAERN C[C@@H]1C=CC[C@H]2C(=O)NC(=O)[C@H]12 117960315 573378196 /nfs/dbraw/zinc/37/81/96/573378196.db2.gz DZOWMASXFNQOPN-FSDSQADBSA-N 0 0 165.192 0.471 10 0 ACAERN COc1cnc2c(n1)CCN2 238373099 573378207 /nfs/dbraw/zinc/37/82/07/573378207.db2.gz QOPWEAQQGKDBER-UHFFFAOYSA-N 0 0 151.169 0.453 10 0 ACAERN Cc1[n-]n(CC(C)C)c(=O)c1C[NH3+] 117914991 573378208 /nfs/dbraw/zinc/37/82/08/573378208.db2.gz HYVLOFFTUUUTNL-MRVPVSSYSA-N 0 0 183.255 0.435 10 0 ACAERN CN1C(=O)NC[C@@H]1C1CCOCC1 259092838 573378229 /nfs/dbraw/zinc/37/82/29/573378229.db2.gz PIESASYDAZEZFB-MRVPVSSYSA-N 0 0 184.239 0.437 10 0 ACAERN CC(C)n1c(N)c[nH]c1=O 258329897 573378231 /nfs/dbraw/zinc/37/82/31/573378231.db2.gz XCXZGHIPQGODKS-UHFFFAOYSA-N 0 0 141.174 0.752 10 0 ACAERN COc1c[nH]c2n[nH]c(=O)c-2c1 238373393 573378236 /nfs/dbraw/zinc/37/82/36/573378236.db2.gz KLOJCZSHIPGINL-UHFFFAOYSA-N 0 0 165.152 0.260 10 0 ACAERN Cc1[n-]n(C2CCCC2)c(=O)c1C[NH3+] 117915079 573378240 /nfs/dbraw/zinc/37/82/40/573378240.db2.gz DMZBNOKSIHEZBT-SECBINFHSA-N 0 0 195.266 0.722 10 0 ACAERN O=C([O-])[C@]1(C[C@@H]2CCOC2)CC[NH2+]C1 86341498 573378241 /nfs/dbraw/zinc/37/82/41/573378241.db2.gz VPMZRCGCXOLEJB-WPRPVWTQSA-N 0 0 199.250 0.477 10 0 ACAERN COc1cc(O)c2nc(N)ncc2c1 238373119 573378275 /nfs/dbraw/zinc/37/82/75/573378275.db2.gz ZNGUTXJBLLEWLH-UHFFFAOYSA-N 0 0 191.190 0.926 10 0 ACAERN CO[C@H]1OCCC[C@@H]1NC(C)=O 238373581 573378284 /nfs/dbraw/zinc/37/82/84/573378284.db2.gz ZXFUFTLJGGOKHJ-YUMQZZPRSA-N 0 0 173.212 0.274 10 0 ACAERN CO[C@H]1C(=O)C[C@@H]2C=C[C@@H]21 238372534 573378305 /nfs/dbraw/zinc/37/83/05/573378305.db2.gz 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/nfs/dbraw/zinc/37/84/18/573378418.db2.gz YCAHLWJHIYSJDF-JTQLQIEISA-N 0 0 195.266 0.849 10 0 ACAERN C[C@@](O)(CO)C[C@@H](O)c1ccccc1 238468119 573378432 /nfs/dbraw/zinc/37/84/32/573378432.db2.gz FCKSKRVKYYLAGM-MNOVXSKESA-N 0 0 196.246 0.853 10 0 ACAERN C[C@H](O)[C@](C)(O)c1nccs1 117878603 573378513 /nfs/dbraw/zinc/37/85/13/573378513.db2.gz WHYOMPWIXOUPGI-FSPLSTOPSA-N 0 0 173.237 0.731 10 0 ACAERN COC(=O)C1(CO)C=CCC=C1 238373489 573378433 /nfs/dbraw/zinc/37/84/33/573378433.db2.gz WJWUOGLCYPQYMF-UHFFFAOYSA-N 0 0 168.192 0.654 10 0 ACAERN O=C(Cc1ccccn1)NC1CC1 74723638 573378434 /nfs/dbraw/zinc/37/84/34/573378434.db2.gz UGFIDDYLKZPCFA-UHFFFAOYSA-N 0 0 176.219 0.903 10 0 ACAERN CC(=O)CN1C(=O)[C@@H](C)[C@@H](C)C1=O 117871568 573378478 /nfs/dbraw/zinc/37/84/78/573378478.db2.gz LASYTSGEMXVHAV-KNVOCYPGSA-N 0 0 183.207 0.216 10 0 ACAERN COC(=O)N[C@H]1CCCO[C@@H]1OC 238373563 573378480 /nfs/dbraw/zinc/37/84/80/573378480.db2.gz QZVIBTPPLLBLAD-BQBZGAKWSA-N 0 0 189.211 0.494 10 0 ACAERN CC(=O)COc1cn[nH]c1 258642327 573378482 /nfs/dbraw/zinc/37/84/82/573378482.db2.gz SAMZDSHCWKDUAY-UHFFFAOYSA-N 0 0 140.142 0.378 10 0 ACAERN N#CNC(=O)c1ccc2n[nH]cc2c1 117896596 573378484 /nfs/dbraw/zinc/37/84/84/573378484.db2.gz XZKHLSKUIBUBFY-UHFFFAOYSA-N 0 0 186.174 0.774 10 0 ACAERN CCn1cnc([C@@H](O)[C@H](O)C(C)C)c1 308565513 573378488 /nfs/dbraw/zinc/37/84/88/573378488.db2.gz YDFLWUKLKAEAID-NXEZZACHSA-N 0 0 198.266 0.953 10 0 ACAERN COCCON[C@@H](C)COC 133139223 573378492 /nfs/dbraw/zinc/37/84/92/573378492.db2.gz FPCYMVVFXGUFGE-ZETCQYMHSA-N 0 0 163.217 0.189 10 0 ACAERN O=C([O-])[C@@]1([C@@H]2CCOC2)CC[NH2+]C1 86341449 573378493 /nfs/dbraw/zinc/37/84/93/573378493.db2.gz QNAGEWLTPKYGNL-APPZFPTMSA-N 0 0 185.223 0.087 10 0 ACAERN CN[C@@H](CO)c1ncccc1F 238373709 573378497 /nfs/dbraw/zinc/37/84/97/573378497.db2.gz TWOAEFKIFHXJHT-ZETCQYMHSA-N 0 0 170.187 0.474 10 0 ACAERN CN1CCC(=O)[C@H]1C1CC1 107156402 573378499 /nfs/dbraw/zinc/37/84/99/573378499.db2.gz UBSZDGUJQGXODX-MRVPVSSYSA-N 0 0 139.198 0.670 10 0 ACAERN COC(=O)CCNOCC(C)C 133175672 573386975 /nfs/dbraw/zinc/38/69/75/573386975.db2.gz MXYZOVUQUVFBLY-UHFFFAOYSA-N 0 0 175.228 0.727 10 0 ACAERN CO[C@H]1ON=C(CO)C=C1C 238376358 573388111 /nfs/dbraw/zinc/38/81/11/573388111.db2.gz GKKYYPUOPUUXKL-ZETCQYMHSA-N 0 0 157.169 0.284 10 0 ACAERN CO[C@@H]1C[C@H]1[C@H](O)c1cnn(C)c1 689949621 573380578 /nfs/dbraw/zinc/38/05/78/573380578.db2.gz ACEQQDGMIPJAGK-IWSPIJDZSA-N 0 0 182.223 0.488 10 0 ACAERN OC[C@@H](NO)c1ccccc1 117970484 573380535 /nfs/dbraw/zinc/38/05/35/573380535.db2.gz QUVAFEWWDUJASM-MRVPVSSYSA-N 0 0 153.181 0.699 10 0 ACAERN CO[C@H]1OC(C)=CC[C@@H]1NC(C)=O 238372538 573380539 /nfs/dbraw/zinc/38/05/39/573380539.db2.gz NXCQUBVXGRCNCT-IUCAKERBSA-N 0 0 185.223 0.788 10 0 ACAERN COc1ccc(NCC(N)=O)cc1O 238373524 573380549 /nfs/dbraw/zinc/38/05/49/573380549.db2.gz NSYLKIDDYKRROY-UHFFFAOYSA-N 0 0 196.206 0.298 10 0 ACAERN Nc1cccc2c1NCCOC2=O 117988754 573380311 /nfs/dbraw/zinc/38/03/11/573380311.db2.gz 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573391042 /nfs/dbraw/zinc/39/10/42/573391042.db2.gz FIHXPIIOAMJPQU-MRVPVSSYSA-N 0 0 185.223 0.742 10 0 ACAERN CC[C@@]1(C)OC[C@@H](O)O1 197334588 573391060 /nfs/dbraw/zinc/39/10/60/573391060.db2.gz WFDHHBKMKNCBDT-WDSKDSINSA-N 0 0 132.159 0.478 10 0 ACAERN CO[C@@]1(C)CCC1=O 238378627 573391094 /nfs/dbraw/zinc/39/10/94/573391094.db2.gz OFHATLYRBJTSOS-LURJTMIESA-N 0 0 114.144 0.754 10 0 ACAERN O=C1OCC[C@H](CCO)N1C1CC1 259436421 573391097 /nfs/dbraw/zinc/39/10/97/573391097.db2.gz UXCXTWLHMUDCLM-QMMMGPOBSA-N 0 0 185.223 0.742 10 0 ACAERN CC[C@@H](O)[C@@H](C)CCO 86363338 573391098 /nfs/dbraw/zinc/39/10/98/573391098.db2.gz SBEAASQNRARXJX-NKWVEPMBSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@@H](NC=O)[C@@H](O)c1cccs1 238378986 573391100 /nfs/dbraw/zinc/39/11/00/573391100.db2.gz FJHPUGMTZJHZOF-HTRCEHHLSA-N 0 0 185.248 0.916 10 0 ACAERN CN(CC1CCOCC1)C(=O)C=O 258643228 573391115 /nfs/dbraw/zinc/39/11/15/573391115.db2.gz GEBFNSXQRQCWAT-UHFFFAOYSA-N 0 0 185.223 0.070 10 0 ACAERN CC[C@H](O)[C@H](C)CCO 86363340 573391126 /nfs/dbraw/zinc/39/11/26/573391126.db2.gz SBEAASQNRARXJX-RQJHMYQMSA-N 0 0 132.203 0.776 10 0 ACAERN CC(=O)[C@H]1C[C@@H]1CO 118252569 573391170 /nfs/dbraw/zinc/39/11/70/573391170.db2.gz UDEQWTRHJXJBOU-PHDIDXHHSA-N 0 0 114.144 0.204 10 0 ACAERN CNc1nc(CNC(C)=O)cs1 74802866 573391132 /nfs/dbraw/zinc/39/11/32/573391132.db2.gz FYNDRQPAWDPTHW-UHFFFAOYSA-N 0 0 185.252 0.821 10 0 ACAERN CN1CCC(=O)[C@H]1C(F)(F)F 107161372 573391134 /nfs/dbraw/zinc/39/11/34/573391134.db2.gz YBQBKBWSMOZWME-YFKPBYRVSA-N 0 0 167.130 0.822 10 0 ACAERN CCO[C@@]1(C)OC[C@@H](O)O1 197335574 573391139 /nfs/dbraw/zinc/39/11/39/573391139.db2.gz DSQLOABZAIKUPV-WDSKDSINSA-N 0 0 148.158 0.062 10 0 ACAERN CC[C@]1(C)OC[C@H](O)O1 197334560 573391146 /nfs/dbraw/zinc/39/11/46/573391146.db2.gz WFDHHBKMKNCBDT-PHDIDXHHSA-N 0 0 132.159 0.478 10 0 ACAERN CCOC(=O)N1CCS(=O)CC1 74813694 573391148 /nfs/dbraw/zinc/39/11/48/573391148.db2.gz CCMBRRQOWCVSFY-UHFFFAOYSA-N 0 0 191.252 0.207 10 0 ACAERN OCCCC[C@@H](O)C1CC1 86363095 573391152 /nfs/dbraw/zinc/39/11/52/573391152.db2.gz DVAOERXSUXOPRF-MRVPVSSYSA-N 0 0 144.214 0.920 10 0 ACAERN CCOC(=O)NCCc1cocn1 74814468 573391178 /nfs/dbraw/zinc/39/11/78/573391178.db2.gz YSFFMYDQCVENOY-UHFFFAOYSA-N 0 0 184.195 0.963 10 0 ACAERN CC[C@]1(C)OC[C@@H](O)O1 197334577 573391227 /nfs/dbraw/zinc/39/12/27/573391227.db2.gz WFDHHBKMKNCBDT-NTSWFWBYSA-N 0 0 132.159 0.478 10 0 ACAERN COc1cccc(N)c1[C@@H]([NH3+])C(=O)[O-] 238378290 573391236 /nfs/dbraw/zinc/39/12/36/573391236.db2.gz FAGPQDXSCYSZAR-MRVPVSSYSA-N 0 0 196.206 0.362 10 0 ACAERN C[C@@H](O)CC[C@H](O)C1CC1 86363078 573391238 /nfs/dbraw/zinc/39/12/38/573391238.db2.gz LWBYIUUHJFILHD-SVRRBLITSA-N 0 0 144.214 0.918 10 0 ACAERN C[C@]1(C(F)(F)F)NCCC1=O 107161376 573391311 /nfs/dbraw/zinc/39/13/11/573391311.db2.gz VATPYPWVEWAABP-YFKPBYRVSA-N 0 0 167.130 0.870 10 0 ACAERN C[C@@H](NC=O)[C@H](O)c1ccoc1 238379156 573391313 /nfs/dbraw/zinc/39/13/13/573391313.db2.gz VWXFNQDFDOCROK-SVRRBLITSA-N 0 0 169.180 0.448 10 0 ACAERN CC[C@@H](O)[C@H](C)CCO 86363343 573391338 /nfs/dbraw/zinc/39/13/38/573391338.db2.gz SBEAASQNRARXJX-RNFRBKRXSA-N 0 0 132.203 0.776 10 0 ACAERN Cc1c[nH]c(=O)c2nccn12 118241024 573391340 /nfs/dbraw/zinc/39/13/40/573391340.db2.gz KHWGYJFLOLYPRA-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN Cn1[nH]c(=O)c2c1CSCC2 258495150 573391345 /nfs/dbraw/zinc/39/13/45/573391345.db2.gz KMECJOIZLXXGOI-UHFFFAOYSA-N 0 0 170.237 0.915 10 0 ACAERN CC(=O)NCCc1csc(N)n1 74801145 573392131 /nfs/dbraw/zinc/39/21/31/573392131.db2.gz NYAHXFGTDJJGOD-UHFFFAOYSA-N 0 0 185.252 0.404 10 0 ACAERN CCOC(=O)Nc1ccc(=O)[nH]c1 74826478 573391389 /nfs/dbraw/zinc/39/13/89/573391389.db2.gz BHBCDWYKPHYFAP-UHFFFAOYSA-N 0 0 182.179 0.943 10 0 ACAERN COc1nc(N)c2c(n1)OCCC2 238378328 573392135 /nfs/dbraw/zinc/39/21/35/573392135.db2.gz ZFSPUAOGHHXORI-UHFFFAOYSA-N 0 0 181.195 0.392 10 0 ACAERN C[C@H]1C[C@H]1[NH2+]C/C=C/C(=O)[O-] 235581804 573391409 /nfs/dbraw/zinc/39/14/09/573391409.db2.gz YBRKRKUWFWOUOX-AJFYLEMGSA-N 0 0 155.197 0.625 10 0 ACAERN CCOCC[C@@H](NN)c1cncnc1 129796372 573391427 /nfs/dbraw/zinc/39/14/27/573391427.db2.gz QSSKDOPKJFVIKK-SECBINFHSA-N 0 0 196.254 0.408 10 0 ACAERN C[C@H]1CCCN[C@H]1C(=O)OC1COC1 235584108 573391455 /nfs/dbraw/zinc/39/14/55/573391455.db2.gz PKYWJAYVXWCONX-IONNQARKSA-N 0 0 199.250 0.317 10 0 ACAERN CC(C)OCCC(CO)CO 86370468 573391464 /nfs/dbraw/zinc/39/14/64/573391464.db2.gz RGQJBWCTCVKKEJ-UHFFFAOYSA-N 0 0 162.229 0.402 10 0 ACAERN CC(=O)[C@@H]1C[C@@H]1CO 118252567 573391487 /nfs/dbraw/zinc/39/14/87/573391487.db2.gz UDEQWTRHJXJBOU-RITPCOANSA-N 0 0 114.144 0.204 10 0 ACAERN OCCC[C@H](O)C1CC1 86363045 573391488 /nfs/dbraw/zinc/39/14/88/573391488.db2.gz NKGYVRWIFVRDLA-ZETCQYMHSA-N 0 0 130.187 0.530 10 0 ACAERN CO[C@@H](C)[C@@H](C)NCc1nc(C)no1 133265795 573391536 /nfs/dbraw/zinc/39/15/36/573391536.db2.gz XCSWEVPYLUPKND-RQJHMYQMSA-N 0 0 199.254 0.891 10 0 ACAERN CCO[C@]1(C)OC[C@H](O)O1 197335543 573391560 /nfs/dbraw/zinc/39/15/60/573391560.db2.gz DSQLOABZAIKUPV-PHDIDXHHSA-N 0 0 148.158 0.062 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1ncccc1CO 308379239 573391562 /nfs/dbraw/zinc/39/15/62/573391562.db2.gz KCBARNMPFFEZLC-SSDOTTSWSA-N 0 0 196.206 0.048 10 0 ACAERN CC[C@H](CNc1nn(C)cc1N)OC 308570602 573391585 /nfs/dbraw/zinc/39/15/85/573391585.db2.gz KAYNXZGOYXQJNL-SSDOTTSWSA-N 0 0 198.270 0.839 10 0 ACAERN O=C1O[C@@H](CO)CCN1C1CC1 259436375 573391592 /nfs/dbraw/zinc/39/15/92/573391592.db2.gz UWRZIRRSRNDQLU-SSDOTTSWSA-N 0 0 171.196 0.352 10 0 ACAERN C[C@H]([NH3+])COc1ncccc1C(=O)[O-] 259435096 573391599 /nfs/dbraw/zinc/39/15/99/573391599.db2.gz KQEGWHGWKKINSV-LURJTMIESA-N 0 0 196.206 0.506 10 0 ACAERN CC(C)CC[C@H](NN)c1cn[nH]n1 129950374 573391647 /nfs/dbraw/zinc/39/16/47/573391647.db2.gz WTGDNTHWMWNEMD-ZETCQYMHSA-N 0 0 183.259 0.745 10 0 ACAERN O=C([O-])C[C@@H]1CC[NH2+][C@H]1C1CC1 107162489 573391663 /nfs/dbraw/zinc/39/16/63/573391663.db2.gz WHHLPTFVTJQFFP-CBAPKCEASA-N 0 0 169.224 0.849 10 0 ACAERN CCC[C@H]([C@@H]([NH2+]C)C(=O)[O-])N(C)C 259094100 573391758 /nfs/dbraw/zinc/39/17/58/573391758.db2.gz GQCKJOKHISMROP-HTQZYQBOSA-N 0 0 188.271 0.389 10 0 ACAERN C[C@@H](CO)[C@@H](O)c1ccccn1 238378379 573391793 /nfs/dbraw/zinc/39/17/93/573391793.db2.gz CUIRCWHUMKCUCF-IONNQARKSA-N 0 0 167.208 0.743 10 0 ACAERN COc1cccn2c(CO)cnc12 238379599 573391802 /nfs/dbraw/zinc/39/18/02/573391802.db2.gz JWJCWUVUXRKRPR-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN Cn1nnc2ncnc(Cl)c21 107162781 573391833 /nfs/dbraw/zinc/39/18/33/573391833.db2.gz LBZKDWFDDYFZIU-UHFFFAOYSA-N 0 0 169.575 0.412 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](F)C1CCOCC1 257810578 573391868 /nfs/dbraw/zinc/39/18/68/573391868.db2.gz ANJKALPQSQRICH-NKWVEPMBSA-N 0 0 191.202 0.163 10 0 ACAERN C[C@@]1(C2CC2)[NH2+]CC[C@H]1C(=O)[O-] 107162497 573391877 /nfs/dbraw/zinc/39/18/77/573391877.db2.gz WXFJIPBQWCOWJI-CBAPKCEASA-N 0 0 169.224 0.849 10 0 ACAERN CCN(C)C(=O)C(=O)NC1CCC1 308379082 573391883 /nfs/dbraw/zinc/39/18/83/573391883.db2.gz UDPXUJQHIDARIC-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN C[C@@H]([NH3+])COc1ncccc1C(=O)[O-] 259435099 573391915 /nfs/dbraw/zinc/39/19/15/573391915.db2.gz KQEGWHGWKKINSV-ZCFIWIBFSA-N 0 0 196.206 0.506 10 0 ACAERN COC[C@@H](O)CCCCCCO 86362199 573391937 /nfs/dbraw/zinc/39/19/37/573391937.db2.gz QJYLIEMDJDSJEQ-VIFPVBQESA-N 0 0 176.256 0.937 10 0 ACAERN O=C([O-])[C@@H]1CCSCC[NH2+]1 118251658 573391944 /nfs/dbraw/zinc/39/19/44/573391944.db2.gz HMNQNNKNKUVTJY-YFKPBYRVSA-N 0 0 161.226 0.166 10 0 ACAERN CO[C@@H](C)CC[C@H]([NH3+])C(=O)[O-] 258494946 573391958 /nfs/dbraw/zinc/39/19/58/573391958.db2.gz KKYNRQWDRLJBHI-WDSKDSINSA-N 0 0 161.201 0.213 10 0 ACAERN COC[C@H](O)SC 238378460 573391966 /nfs/dbraw/zinc/39/19/66/573391966.db2.gz SHXKSVRWKNZIOD-SCSAIBSYSA-N 0 0 122.189 0.314 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H](F)C1CCOCC1 257810579 573392172 /nfs/dbraw/zinc/39/21/72/573392172.db2.gz ANJKALPQSQRICH-RNFRBKRXSA-N 0 0 191.202 0.163 10 0 ACAERN CO[C@@]1(C)CC(C)(C)NC(=S)N1 238378473 573392017 /nfs/dbraw/zinc/39/20/17/573392017.db2.gz BQNBNABVIBFQLC-QMMMGPOBSA-N 0 0 188.296 0.995 10 0 ACAERN CO[C@@]1(C)CCC(=O)CC1=O 238378550 573392038 /nfs/dbraw/zinc/39/20/38/573392038.db2.gz PDBYKIONNIYTSR-QMMMGPOBSA-N 0 0 156.181 0.714 10 0 ACAERN O=C([O-])c1cnoc1C[NH2+]CC1CC1 308569892 573392063 /nfs/dbraw/zinc/39/20/63/573392063.db2.gz DJGQZKGTAUXVSG-UHFFFAOYSA-N 0 0 196.206 0.872 10 0 ACAERN COC(=O)c1c[nH]c(-c2cc[nH]n2)n1 238378790 573392090 /nfs/dbraw/zinc/39/20/90/573392090.db2.gz HOVHRKWBYMYGMC-UHFFFAOYSA-N 0 0 192.178 0.586 10 0 ACAERN CC(C)C(=O)NCCc1cocn1 74814355 573393451 /nfs/dbraw/zinc/39/34/51/573393451.db2.gz CNDGGHROGFZSBE-UHFFFAOYSA-N 0 0 182.223 0.989 10 0 ACAERN CCC[C@@H]([C@H]([NH2+]C)C(=O)[O-])N(C)C 259094109 573393502 /nfs/dbraw/zinc/39/35/02/573393502.db2.gz GQCKJOKHISMROP-YUMQZZPRSA-N 0 0 188.271 0.389 10 0 ACAERN CC(C)C[C@@H](C)N1CC(=O)NCC1=O 83094751 573393523 /nfs/dbraw/zinc/39/35/23/573393523.db2.gz XMCARMBPWZAACP-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN COC(=O)C[C@]1(C)NC(=O)CS1 238379329 573393537 /nfs/dbraw/zinc/39/35/37/573393537.db2.gz MJNUJGPKKJQLFB-SSDOTTSWSA-N 0 0 189.236 0.129 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+]C12CCCC2 107162511 573394238 /nfs/dbraw/zinc/39/42/38/573394238.db2.gz YJXKZUVKUXYUIZ-SSDOTTSWSA-N 0 0 169.224 0.993 10 0 ACAERN C[C@H]1NC(=O)[C@@H](C)N(C(C)(C)C)C1=O 83095317 573393547 /nfs/dbraw/zinc/39/35/47/573393547.db2.gz UZOBOLSTKKVLGD-RNFRBKRXSA-N 0 0 198.266 0.520 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@@H](NN)C1CC1 689950073 573392973 /nfs/dbraw/zinc/39/29/73/573392973.db2.gz HGTQKLRSWQTGLO-RNJXMRFFSA-N 0 0 156.229 0.263 10 0 ACAERN CC(=O)NCCc1cocn1 74814350 573392974 /nfs/dbraw/zinc/39/29/74/573392974.db2.gz JWEPYOLXRGGQGC-UHFFFAOYSA-N 0 0 154.169 0.353 10 0 ACAERN C[C@@H](C1CC1)N1CCC(=O)NCC1=O 83096885 573393019 /nfs/dbraw/zinc/39/30/19/573393019.db2.gz HKQPLOPTSCYBCR-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 ACAERN COC(=O)[C@](C)(N)c1cc(C)ccn1 238378020 573393022 /nfs/dbraw/zinc/39/30/22/573393022.db2.gz YKYYKBWAPOCGCM-SNVBAGLBSA-N 0 0 194.234 0.737 10 0 ACAERN CCC[C@H](C)N1CCC(=O)NCC1=O 83095620 573393043 /nfs/dbraw/zinc/39/30/43/573393043.db2.gz ZWGWGXAJSOECNO-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN C[C@@H]1C(=O)NC(C)(C)C(=O)N1C1CC1 83096014 573393554 /nfs/dbraw/zinc/39/35/54/573393554.db2.gz KGVGZUKEAWPYOF-ZCFIWIBFSA-N 0 0 196.250 0.274 10 0 ACAERN CCCc1nc([C@@H](N)CN(C)C)no1 129860247 573393067 /nfs/dbraw/zinc/39/30/67/573393067.db2.gz DHKKSFQXUSSCKV-ZETCQYMHSA-N 0 0 198.270 0.584 10 0 ACAERN CC[C@H](C(C)C)N1CC(=O)NCC1=O 83094908 573393069 /nfs/dbraw/zinc/39/30/69/573393069.db2.gz YYWFDMCREZUESC-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CNC(=O)Nc1cc[nH]c1 258643373 573393139 /nfs/dbraw/zinc/39/31/39/573393139.db2.gz GGHFDYJBDSZVPK-UHFFFAOYSA-N 0 0 139.158 0.766 10 0 ACAERN CO[C@@]1(C)CC[C@@H](CO)O1 238379116 573393159 /nfs/dbraw/zinc/39/31/59/573393159.db2.gz AGIZKQUMCIMQTC-NKWVEPMBSA-N 0 0 146.186 0.520 10 0 ACAERN CCOC(=O)Nc1ccc[nH]c1=O 74831402 573393164 /nfs/dbraw/zinc/39/31/64/573393164.db2.gz IIGFAMDGDPJCMR-UHFFFAOYSA-N 0 0 182.179 0.943 10 0 ACAERN c1nocc1OCCN1CCOCC1 258495278 573393195 /nfs/dbraw/zinc/39/31/95/573393195.db2.gz LTEADUCNRSHIEC-UHFFFAOYSA-N 0 0 198.222 0.386 10 0 ACAERN N#CN1C[C@@H](c2ccccn2)NC1=O 259436764 573393209 /nfs/dbraw/zinc/39/32/09/573393209.db2.gz MADXTZFXAQBBJE-QMMMGPOBSA-N 0 0 188.190 0.629 10 0 ACAERN C[C@@H](N)c1nc(Br)no1 238379222 573393228 /nfs/dbraw/zinc/39/32/28/573393228.db2.gz QUEQTQVLWNIXRK-UWTATZPHSA-N 0 0 192.016 0.852 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@H](F)C1CCOCC1 257810580 573393237 /nfs/dbraw/zinc/39/32/37/573393237.db2.gz ANJKALPQSQRICH-RQJHMYQMSA-N 0 0 191.202 0.163 10 0 ACAERN CON(CCO)Cc1ncoc1C 308379584 573393251 /nfs/dbraw/zinc/39/32/51/573393251.db2.gz UFNHRKQFXMPBBO-UHFFFAOYSA-N 0 0 186.211 0.339 10 0 ACAERN C[C@@H]1C(=O)NCC(=O)N1CC(C)(C)C 83097379 573393255 /nfs/dbraw/zinc/39/32/55/573393255.db2.gz AVJSEVIPSADNGE-SSDOTTSWSA-N 0 0 198.266 0.379 10 0 ACAERN CC(C)([NH3+])CCCC(=O)[O-] 118362744 573393273 /nfs/dbraw/zinc/39/32/73/573393273.db2.gz 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573393381 /nfs/dbraw/zinc/39/33/81/573393381.db2.gz DSQLOABZAIKUPV-RITPCOANSA-N 0 0 148.158 0.062 10 0 ACAERN CC(C)C[C@H](C)N1CC(=O)NCC1=O 83094752 573393383 /nfs/dbraw/zinc/39/33/83/573393383.db2.gz XMCARMBPWZAACP-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN CCOC[C@@H](C)NCc1nc(C)no1 133264751 573393388 /nfs/dbraw/zinc/39/33/88/573393388.db2.gz YYNXTBUABUIDPI-SSDOTTSWSA-N 0 0 199.254 0.893 10 0 ACAERN C[C@@H](CO)[C@@H]1O[C@@H]1C 238379231 573393401 /nfs/dbraw/zinc/39/34/01/573393401.db2.gz PHRZVVHNGYNSSQ-JKUQZMGJSA-N 0 0 116.160 0.402 10 0 ACAERN COc1ccc2nc(C(N)=O)oc2c1 238379577 573393407 /nfs/dbraw/zinc/39/34/07/573393407.db2.gz TYEFJKIIHCKSOK-UHFFFAOYSA-N 0 0 192.174 0.935 10 0 ACAERN CC[C@H](C)N1C(=O)CNC(=O)[C@H]1C 83095689 573393409 /nfs/dbraw/zinc/39/34/09/573393409.db2.gz YGSWTQXRKKRXDN-NKWVEPMBSA-N 0 0 184.239 0.132 10 0 ACAERN C[C@@H](CO)[C@@H](O)c1ccncc1 238378426 573393413 /nfs/dbraw/zinc/39/34/13/573393413.db2.gz UIYAQRAGRPWFHQ-IONNQARKSA-N 0 0 167.208 0.743 10 0 ACAERN CCC[C@@H]([C@@H]([NH2+]C)C(=O)[O-])N(C)C 259094103 573393415 /nfs/dbraw/zinc/39/34/15/573393415.db2.gz GQCKJOKHISMROP-JGVFFNPUSA-N 0 0 188.271 0.389 10 0 ACAERN C[C@@H](NC=O)[C@H](O)c1ccsc1 238379171 573393427 /nfs/dbraw/zinc/39/34/27/573393427.db2.gz GRYQIXJKLSIZEO-SVRRBLITSA-N 0 0 185.248 0.916 10 0 ACAERN CC1(C)NC(=O)CN(C2CCC2)C1=O 83098281 573393517 /nfs/dbraw/zinc/39/35/17/573393517.db2.gz CTSJVXDDSKBOEX-UHFFFAOYSA-N 0 0 196.250 0.276 10 0 ACAERN CC(C)C1=CC(=O)OC1O 118354323 573393440 /nfs/dbraw/zinc/39/34/40/573393440.db2.gz BVRJXSGSXCVOSY-ZETCQYMHSA-N 0 0 142.154 0.444 10 0 ACAERN CC(C)c1nc([C@@H](N)CN(C)C)no1 129864476 573393447 /nfs/dbraw/zinc/39/34/47/573393447.db2.gz GJNWHNURJQIUSF-ZETCQYMHSA-N 0 0 198.270 0.754 10 0 ACAERN COCO[C@H](CO)[C@H]1CCCOC1 78414413 573393456 /nfs/dbraw/zinc/39/34/56/573393456.db2.gz QTPFBRFQWJVESK-DTWKUNHWSA-N 0 0 190.239 0.394 10 0 ACAERN C[C@H]1C[N@H+](C)CCCN1C(=O)C1CC1 235584312 573393465 /nfs/dbraw/zinc/39/34/65/573393465.db2.gz HYGUJGZQELHBCN-VIFPVBQESA-N 0 0 196.294 0.949 10 0 ACAERN COCC(=O)O[C@H](COC)C1CC1 308378812 573393486 /nfs/dbraw/zinc/39/34/86/573393486.db2.gz UANGGWKHAOBKRN-MRVPVSSYSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)[C@@](C)(N)c1cc(C)ccn1 238379421 573393496 /nfs/dbraw/zinc/39/34/96/573393496.db2.gz YKYYKBWAPOCGCM-JTQLQIEISA-N 0 0 194.234 0.737 10 0 ACAERN C/C=C\CCNC(=O)[C@@H]1COCCN1 308379120 573393518 /nfs/dbraw/zinc/39/35/18/573393518.db2.gz QSYOSJPENJKJLF-XADBCAIWSA-N 0 0 198.266 0.057 10 0 ACAERN C[N@@H+]1CCC[C@]2(C[C@@H]2C(=O)[O-])C1 107162472 573394701 /nfs/dbraw/zinc/39/47/01/573394701.db2.gz POQXQBCJDFOLEU-APPZFPTMSA-N 0 0 169.224 0.803 10 0 ACAERN CCOC[C@H](N)c1noc(C2CC2)n1 129819264 573395132 /nfs/dbraw/zinc/39/51/32/573395132.db2.gz RZCRQORPNNLMPE-ZETCQYMHSA-N 0 0 197.238 0.983 10 0 ACAERN Cc1cc(C(=O)OCCF)cnn1 308379432 573394214 /nfs/dbraw/zinc/39/42/14/573394214.db2.gz PLEYENUCKVSVNZ-UHFFFAOYSA-N 0 0 184.170 0.911 10 0 ACAERN CC[C@@]1(C)OC[C@H](O)O1 197334570 573394230 /nfs/dbraw/zinc/39/42/30/573394230.db2.gz WFDHHBKMKNCBDT-RITPCOANSA-N 0 0 132.159 0.478 10 0 ACAERN CO[C@H](C)[C@@H](C)NCc1nc(C)no1 133265386 573394236 /nfs/dbraw/zinc/39/42/36/573394236.db2.gz XCSWEVPYLUPKND-RNFRBKRXSA-N 0 0 199.254 0.891 10 0 ACAERN C[C@H]1NC(=O)[C@@H](C)N(C2CCC2)C1=O 83098283 573394260 /nfs/dbraw/zinc/39/42/60/573394260.db2.gz PIHHXOGVPVEATE-RNFRBKRXSA-N 0 0 196.250 0.274 10 0 ACAERN C[N@@H+]1CC[C@@]2(C[C@@H]2CC(=O)[O-])C1 107162480 573394297 /nfs/dbraw/zinc/39/42/97/573394297.db2.gz OEBOCMBWMCUBBP-IONNQARKSA-N 0 0 169.224 0.803 10 0 ACAERN COC(=O)C[C@]1(C)CCNC(=O)C1 238379185 573394308 /nfs/dbraw/zinc/39/43/08/573394308.db2.gz UZERSVVAOKAJGJ-SECBINFHSA-N 0 0 185.223 0.466 10 0 ACAERN CC[C@@H](CNc1nn(C)cc1N)OC 308570603 573394317 /nfs/dbraw/zinc/39/43/17/573394317.db2.gz KAYNXZGOYXQJNL-ZETCQYMHSA-N 0 0 198.270 0.839 10 0 ACAERN CC(C)[C@@H](C)N1CC(=O)N[C@H](C)C1=O 83096590 573394320 /nfs/dbraw/zinc/39/43/20/573394320.db2.gz PYXBPOOHSIMWEW-HTQZYQBOSA-N 0 0 198.266 0.378 10 0 ACAERN OCc1cc(C[C@H]2CCCO2)n[nH]1 259438659 573394345 /nfs/dbraw/zinc/39/43/45/573394345.db2.gz ZQRFRBFHWSBBHY-SECBINFHSA-N 0 0 182.223 0.624 10 0 ACAERN CCOC(=O)N1CCn2ccnc2C1 74785137 573394348 /nfs/dbraw/zinc/39/43/48/573394348.db2.gz QUGNCQJEXNAACW-UHFFFAOYSA-N 0 0 195.222 0.855 10 0 ACAERN C[C@@H](CO)[C@@H](O)C1=CCCOC1 238378057 573394355 /nfs/dbraw/zinc/39/43/55/573394355.db2.gz MJSIJCNCQUUYNA-IONNQARKSA-N 0 0 172.224 0.322 10 0 ACAERN CC(=O)NCCc1cncs1 74800808 573394360 /nfs/dbraw/zinc/39/43/60/573394360.db2.gz MDSZJCWXCPDYHW-UHFFFAOYSA-N 0 0 170.237 0.822 10 0 ACAERN Nc1cc(-c2ccc(O)c(N)c2)[nH]n1 259436621 573394376 /nfs/dbraw/zinc/39/43/76/573394376.db2.gz OLEUYSNGFCWSOV-UHFFFAOYSA-N 0 0 190.206 0.947 10 0 ACAERN C[C@]1(CC(=O)[O-])CCC[NH2+]C1 259437400 573394402 /nfs/dbraw/zinc/39/44/02/573394402.db2.gz UKFPNCACGJQYBD-MRVPVSSYSA-N 0 0 157.213 0.851 10 0 ACAERN C[C@@H](NC=O)[C@@H](O)c1ccoc1 238379014 573394423 /nfs/dbraw/zinc/39/44/23/573394423.db2.gz VWXFNQDFDOCROK-HTRCEHHLSA-N 0 0 169.180 0.448 10 0 ACAERN CCc1ccc(CCNCNN)cc1 259094228 573394425 /nfs/dbraw/zinc/39/44/25/573394425.db2.gz NVPOEKPBDZIQHI-UHFFFAOYSA-N 0 0 193.294 0.802 10 0 ACAERN COC(=O)Nc1ccc(=O)[nH]c1 74826476 573394448 /nfs/dbraw/zinc/39/44/48/573394448.db2.gz LUCIMZJEICUBTM-UHFFFAOYSA-N 0 0 168.152 0.553 10 0 ACAERN COC(=O)Nc1ccc(=O)n(C)c1 74826756 573394457 /nfs/dbraw/zinc/39/44/57/573394457.db2.gz XSQKYCBENNOSPD-UHFFFAOYSA-N 0 0 182.179 0.564 10 0 ACAERN CC[C@H]1C(=O)N[C@H](C)C(=O)N1C1CC1 83096103 573395109 /nfs/dbraw/zinc/39/51/09/573395109.db2.gz CPVDVJAHTJSIHA-SVRRBLITSA-N 0 0 196.250 0.274 10 0 ACAERN COC(=O)NCCc1cocn1 74814466 573394491 /nfs/dbraw/zinc/39/44/91/573394491.db2.gz JYLFEWFFAUFNED-UHFFFAOYSA-N 0 0 170.168 0.573 10 0 ACAERN C[C@@H](NC=O)[C@@H](O)c1ccco1 238378961 573394497 /nfs/dbraw/zinc/39/44/97/573394497.db2.gz YBBDXFUVDSEXEF-HTRCEHHLSA-N 0 0 169.180 0.448 10 0 ACAERN O=C1NCCN1c1ccc(O)cc1 118280202 573394522 /nfs/dbraw/zinc/39/45/22/573394522.db2.gz WAZJYKXWLFZBTA-UHFFFAOYSA-N 0 0 178.191 0.922 10 0 ACAERN COc1cccc(NC(=O)CNO)c1 238379584 573394526 /nfs/dbraw/zinc/39/45/26/573394526.db2.gz XIYULKUYXOJCDG-UHFFFAOYSA-N 0 0 196.206 0.613 10 0 ACAERN CC[C@@H](C(C)C)N1CC(=O)NCC1=O 83094906 573394536 /nfs/dbraw/zinc/39/45/36/573394536.db2.gz YYWFDMCREZUESC-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN Cc1nc([C@H](N)COC2CCC2)no1 129855679 573394551 /nfs/dbraw/zinc/39/45/51/573394551.db2.gz RRRLLMIIKLVTNW-MRVPVSSYSA-N 0 0 197.238 0.947 10 0 ACAERN C[C@H]1C[C@@H](N/C=C/C(=O)[O-])CC[N@@H+]1C 235581725 573394555 /nfs/dbraw/zinc/39/45/55/573394555.db2.gz PFLBFXSXEKSPBT-KRALRXKRSA-N 0 0 198.266 0.657 10 0 ACAERN NC(=O)c1oc2cccnc2c1N 118336953 573394568 /nfs/dbraw/zinc/39/45/68/573394568.db2.gz RWXBYOYLFKTNRE-UHFFFAOYSA-N 0 0 177.163 0.509 10 0 ACAERN Cc1ccccc1[C@@H](N)NN 259439170 573394629 /nfs/dbraw/zinc/39/46/29/573394629.db2.gz NOPBHVNWZIGLGC-QMMMGPOBSA-N 0 0 151.213 0.416 10 0 ACAERN CC(=O)NCCc1coc(C)n1 74801873 573394722 /nfs/dbraw/zinc/39/47/22/573394722.db2.gz OHXXNSDKGFWTJI-UHFFFAOYSA-N 0 0 168.196 0.662 10 0 ACAERN CC[C@H](C)N1CCC(=O)N[C@@H](C)C1=O 83095752 573394731 /nfs/dbraw/zinc/39/47/31/573394731.db2.gz RFIPOUDADGEPMX-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN CCOC[C@@H](N)c1noc(OC)n1 129818582 573394732 /nfs/dbraw/zinc/39/47/32/573394732.db2.gz ZYZXKWVJWPXREC-RXMQYKEDSA-N 0 0 187.199 0.115 10 0 ACAERN C[C@H]1NC(=O)CN(C2CCCC2)C1=O 83096187 573394736 /nfs/dbraw/zinc/39/47/36/573394736.db2.gz FYNGEZQQTOMRNC-SSDOTTSWSA-N 0 0 196.250 0.276 10 0 ACAERN O=C1CCN(CC2CCC2)C(=O)CN1 83096696 573394753 /nfs/dbraw/zinc/39/47/53/573394753.db2.gz MLRARFLPSUUFEC-UHFFFAOYSA-N 0 0 196.250 0.135 10 0 ACAERN C[C@@H](O)CC[C@@H]1CCOC1=O 238379854 573394796 /nfs/dbraw/zinc/39/47/96/573394796.db2.gz CWHVTSVQPSLHDL-RNFRBKRXSA-N 0 0 158.197 0.711 10 0 ACAERN C[N@@H+]1CC[C@]2(C[C@@H]2CC(=O)[O-])C1 107162478 573394802 /nfs/dbraw/zinc/39/48/02/573394802.db2.gz OEBOCMBWMCUBBP-CBAPKCEASA-N 0 0 169.224 0.803 10 0 ACAERN CO[C@@H](NC(C)=O)C(F)(F)F 238386517 573394806 /nfs/dbraw/zinc/39/48/06/573394806.db2.gz LKKNICGMUVNKED-SCSAIBSYSA-N 0 0 171.118 0.657 10 0 ACAERN CS[C@@H](O)[C@H](O)SC 238385836 573394820 /nfs/dbraw/zinc/39/48/20/573394820.db2.gz PUCRIRRDNKZHSZ-QWWZWVQMSA-N 0 0 154.256 0.349 10 0 ACAERN CO[C@]12C=C[C@@H]1[C@@H](O)CC2 238386175 573394830 /nfs/dbraw/zinc/39/48/30/573394830.db2.gz HOYFJWHSRZOIIS-CSMHCCOUSA-N 0 0 140.182 0.712 10 0 ACAERN COC(=O)[C@](C)(N)c1ccc(C)cn1 238379897 573394838 /nfs/dbraw/zinc/39/48/38/573394838.db2.gz PTXKUORCPVWDIF-SNVBAGLBSA-N 0 0 194.234 0.737 10 0 ACAERN N/C=C1\C(=O)Nc2ccccc21 118292124 573394839 /nfs/dbraw/zinc/39/48/39/573394839.db2.gz TWNBFBFTWZXLAG-ALCCZGGFSA-N 0 0 160.176 0.938 10 0 ACAERN CCCOC[C@]1(O)CCO[C@@H]1C 133300679 573394857 /nfs/dbraw/zinc/39/48/57/573394857.db2.gz CQZNPJGGGNCOLV-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@H](C)N1C(=O)[C@@H](C)NC(=O)[C@@H]1C 83095817 573394863 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/nfs/dbraw/zinc/40/47/49/573404749.db2.gz FFLXBVMUXCOFNX-CAHLUQPWSA-N 0 0 167.212 0.876 10 0 ACAERN C[C@@H]1C[C@@H]1N1CC(=O)NC(C)(C)C1=O 83098472 573404784 /nfs/dbraw/zinc/40/47/84/573404784.db2.gz UTMQRWZEZKHWDL-RQJHMYQMSA-N 0 0 196.250 0.132 10 0 ACAERN CO[C@]1(C)C(=O)[C@@H]2CCCO[C@@H]21 238389221 573405478 /nfs/dbraw/zinc/40/54/78/573405478.db2.gz PNLYRKWCCKBQPV-CNUIFLNQSA-N 0 0 170.208 0.769 10 0 ACAERN CN1CCC(=O)[C@H]1Cc1ccnn1C 107181402 573405501 /nfs/dbraw/zinc/40/55/01/573405501.db2.gz LRIKTZANNSOVRR-SECBINFHSA-N 0 0 193.250 0.236 10 0 ACAERN CONC(=O)c1ccc(N)c(F)c1 83116475 573405420 /nfs/dbraw/zinc/40/54/20/573405420.db2.gz CZPCOBVXJFFZLA-UHFFFAOYSA-N 0 0 184.170 0.699 10 0 ACAERN O=Cc1cccc2[nH]oc(=O)c12 258646990 573406001 /nfs/dbraw/zinc/40/60/01/573406001.db2.gz ZHCYKQLOANBOGL-UHFFFAOYSA-N 0 0 163.132 0.934 10 0 ACAERN Cc1ccc(CO)c(O)c1CO 118487831 573407143 /nfs/dbraw/zinc/40/71/43/573407143.db2.gz UICYJSXKTBZAPS-UHFFFAOYSA-N 0 0 168.192 0.685 10 0 ACAERN C[C@@H]1C(=O)CCC[S@@]1=O 238389717 573407155 /nfs/dbraw/zinc/40/71/55/573407155.db2.gz SKLRPTJSPKEQRY-ANLVUFKYSA-N 0 0 146.211 0.487 10 0 ACAERN C/C=C/C(=O)N1C[C@H](OC)C[C@H]1CO 308576278 573407167 /nfs/dbraw/zinc/40/71/67/573407167.db2.gz MWBIJRZLNJJHPG-DXMIZCBPSA-N 0 0 199.250 0.171 10 0 ACAERN COc1cc(C=O)sc(=O)c1 238389024 573407171 /nfs/dbraw/zinc/40/71/71/573407171.db2.gz BJCBRDXWVATHGJ-UHFFFAOYSA-N 0 0 170.189 0.929 10 0 ACAERN [NH3+][C@H]1CCC/C(=C/C(=O)[O-])C1 220181020 573407175 /nfs/dbraw/zinc/40/71/75/573407175.db2.gz OXLKQAOTLONLSJ-RBSILHGTSA-N 0 0 155.197 0.899 10 0 ACAERN Cc1nc(C(=O)c2cnn(C)c2)no1 118568617 573407177 /nfs/dbraw/zinc/40/71/77/573407177.db2.gz DETCVBORVXOTOL-UHFFFAOYSA-N 0 0 192.178 0.343 10 0 ACAERN C[C@@H](CO)[C@H](O)c1ccccn1 238380720 573407179 /nfs/dbraw/zinc/40/71/79/573407179.db2.gz CUIRCWHUMKCUCF-CBAPKCEASA-N 0 0 167.208 0.743 10 0 ACAERN COc1nc(OC2CC2)cnc1N 238380457 573407196 /nfs/dbraw/zinc/40/71/96/573407196.db2.gz NGQIDQCEFGDJJH-UHFFFAOYSA-N 0 0 181.195 0.609 10 0 ACAERN CC(C)(O)[C@@H](O)c1ccc(C=O)nc1 118568800 573407197 /nfs/dbraw/zinc/40/71/97/573407197.db2.gz ZTHNJURULUPGRK-VIFPVBQESA-N 0 0 195.218 0.698 10 0 ACAERN COCCC(=O)[C@@H](O)C(C)(C)C 686243287 573407209 /nfs/dbraw/zinc/40/72/09/573407209.db2.gz FHSZYAXODCSXPE-MRVPVSSYSA-N 0 0 174.240 0.999 10 0 ACAERN CCOC(=O)CNC[C@H]1C[C@H]1C 133554342 573407222 /nfs/dbraw/zinc/40/72/22/573407222.db2.gz YJKIVYNSZXWQHC-HTQZYQBOSA-N 0 0 171.240 0.795 10 0 ACAERN CCC[C@@H]1NCC(=O)N1[C@@H]1C[C@@H]1C 124294823 573407239 /nfs/dbraw/zinc/40/72/39/573407239.db2.gz KBJHFJJCNHGSRX-DJLDLDEBSA-N 0 0 182.267 0.953 10 0 ACAERN CONC(=O)c1cc(F)ccc1N 83116501 573407242 /nfs/dbraw/zinc/40/72/42/573407242.db2.gz LEVHXNJKCDAXCM-UHFFFAOYSA-N 0 0 184.170 0.699 10 0 ACAERN COc1ncc([C@H](NN)C2CC2)cn1 308576770 573407256 /nfs/dbraw/zinc/40/72/56/573407256.db2.gz HVAPLQJTPMPLKR-MRVPVSSYSA-N 0 0 194.238 0.400 10 0 ACAERN COc1cccc(NC=O)c1O 238380562 573407277 /nfs/dbraw/zinc/40/72/77/573407277.db2.gz BJMZBFANLYPUPI-UHFFFAOYSA-N 0 0 167.164 0.969 10 0 ACAERN C[C@@H](O)c1cccc(=O)c(O)c1 238388982 573407289 /nfs/dbraw/zinc/40/72/89/573407289.db2.gz HIFLSIWHHFDECF-ZCFIWIBFSA-N 0 0 166.176 0.806 10 0 ACAERN COC(=O)c1cc2n[nH]cc2o1 238389715 573407296 /nfs/dbraw/zinc/40/72/96/573407296.db2.gz SULFWCDBOBUKSU-UHFFFAOYSA-N 0 0 166.136 0.943 10 0 ACAERN COC(=O)C(=O)Nc1ccc[nH]1 258645486 573407307 /nfs/dbraw/zinc/40/73/07/573407307.db2.gz AOJKCHTYLPZKKI-UHFFFAOYSA-N 0 0 168.152 0.126 10 0 ACAERN COC[C@@H]1C(=O)C2CCN1CC2 238389672 573407310 /nfs/dbraw/zinc/40/73/10/573407310.db2.gz LXISYVOALOFGEU-MRVPVSSYSA-N 0 0 169.224 0.296 10 0 ACAERN C[C@@H]1NCc2onc(N)c21 107217645 573407319 /nfs/dbraw/zinc/40/73/19/573407319.db2.gz OGNJAHFKJYXJJO-VKHMYHEASA-N 0 0 139.158 0.421 10 0 ACAERN C[C@H]([NH2+][C@H](CO)C1CCC1)C(=O)[O-] 717628767 573407340 /nfs/dbraw/zinc/40/73/40/573407340.db2.gz LKHMUQXOVBJLAM-POYBYMJQSA-N 0 0 187.239 0.210 10 0 ACAERN COC(=O)c1cc(C)c2nncn2c1 238380911 573407343 /nfs/dbraw/zinc/40/73/43/573407343.db2.gz NQZBIAMGZOMGSP-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COc1cccnc1[C@@H]1CNC(=O)C1 238380691 573407368 /nfs/dbraw/zinc/40/73/68/573407368.db2.gz CQCQGMSAHBDVMD-ZETCQYMHSA-N 0 0 192.218 0.694 10 0 ACAERN CSc1nc(=O)n2cnc(C)c2[nH]1 238389712 573407392 /nfs/dbraw/zinc/40/73/92/573407392.db2.gz SXJQNEKTHILYJX-UHFFFAOYSA-N 0 0 196.235 0.448 10 0 ACAERN CCn1ccnc1[C@H](O)[C@H]1C[C@@H]1OC 689952204 573407436 /nfs/dbraw/zinc/40/74/36/573407436.db2.gz CPYPHTIDGSKKNW-XHNCKOQMSA-N 0 0 196.250 0.971 10 0 ACAERN Nc1cc(N)c2cccnc2c1N 118496297 573407469 /nfs/dbraw/zinc/40/74/69/573407469.db2.gz XIZYKAZECQYWGU-UHFFFAOYSA-N 0 0 174.207 0.981 10 0 ACAERN Cc1[nH]cnc1C=CC(N)=O 211664894 573407473 /nfs/dbraw/zinc/40/74/73/573407473.db2.gz XKZVBQCRDORMJT-IHWYPQMZSA-N 0 0 151.169 0.217 10 0 ACAERN CON(C)C(=O)C(C)(C)OC 118523456 573407501 /nfs/dbraw/zinc/40/75/01/573407501.db2.gz RJSKUPXWSZXYRX-UHFFFAOYSA-N 0 0 161.201 0.431 10 0 ACAERN CO[C@@H](SCCO)C(C)=O 238389008 573407532 /nfs/dbraw/zinc/40/75/32/573407532.db2.gz SESCGKDQDRHMAZ-LURJTMIESA-N 0 0 164.226 0.273 10 0 ACAERN CO[C@@]1(C)OCC[C@H]1O 238380599 573407556 /nfs/dbraw/zinc/40/75/56/573407556.db2.gz WPIRMFYDNWXXFE-RITPCOANSA-N 0 0 132.159 0.130 10 0 ACAERN C[C@@H]([NH3+])c1c[nH]c(C(=O)[O-])n1 259096942 573407598 /nfs/dbraw/zinc/40/75/98/573407598.db2.gz DOONUTZDXPGNLU-GSVOUGTGSA-N 0 0 155.157 0.128 10 0 ACAERN S=c1[n-]nc(C[C@@H]2CCC[NH2+]C2)o1 259097626 573407634 /nfs/dbraw/zinc/40/76/34/573407634.db2.gz FDTVWLXJNBUTNU-LURJTMIESA-N 0 0 199.279 0.900 10 0 ACAERN C[C@H]([NH2+][C@@H](CO)C1CCC1)C(=O)[O-] 717628769 573407651 /nfs/dbraw/zinc/40/76/51/573407651.db2.gz LKHMUQXOVBJLAM-XPUUQOCRSA-N 0 0 187.239 0.210 10 0 ACAERN CC[C@@H]1NCN([C@H]2C[C@@H]2C)C1=O 124286338 573407657 /nfs/dbraw/zinc/40/76/57/573407657.db2.gz JQPMVAYSTQBIAS-FXQIFTODSA-N 0 0 168.240 0.563 10 0 ACAERN Cc1ccc2ncc(CC(N)=O)n2n1 118477549 573407711 /nfs/dbraw/zinc/40/77/11/573407711.db2.gz REFGLHPLHSPSIM-UHFFFAOYSA-N 0 0 190.206 0.066 10 0 ACAERN CS(=O)(=O)c1nccc2[nH]ccc12 238389291 573408941 /nfs/dbraw/zinc/40/89/41/573408941.db2.gz AWRRWSBHAGQXSQ-UHFFFAOYSA-N 0 0 196.231 0.966 10 0 ACAERN CONC(=O)N[C@H](CCO)C1CC1 308385650 573408942 /nfs/dbraw/zinc/40/89/42/573408942.db2.gz WVJVMKHGMDAFHS-SSDOTTSWSA-N 0 0 188.227 0.008 10 0 ACAERN O=C(NC1CCCC1)N1CCOC1 74905231 573411545 /nfs/dbraw/zinc/41/15/45/573411545.db2.gz GPXXXDQSNWVYFO-UHFFFAOYSA-N 0 0 184.239 0.928 10 0 ACAERN COCCC(=O)[C@H](O)C(C)(C)C 686243290 573408945 /nfs/dbraw/zinc/40/89/45/573408945.db2.gz FHSZYAXODCSXPE-QMMMGPOBSA-N 0 0 174.240 0.999 10 0 ACAERN NCC(=O)c1ccc(CCCO)cc1 259441615 573408103 /nfs/dbraw/zinc/40/81/03/573408103.db2.gz LQEGCNXSWOAKMR-UHFFFAOYSA-N 0 0 193.246 0.753 10 0 ACAERN COc1cn(C(N)=O)nc1C 238388887 573408128 /nfs/dbraw/zinc/40/81/28/573408128.db2.gz QIZMTNOJKJISDD-UHFFFAOYSA-N 0 0 155.157 0.127 10 0 ACAERN COc1cccc(NC=O)c1C(N)=O 238380534 573408151 /nfs/dbraw/zinc/40/81/51/573408151.db2.gz XYUQATGMGIRKHL-UHFFFAOYSA-N 0 0 194.190 0.362 10 0 ACAERN CCO[N-]C(=O)C(C)(C)[NH2+]C 83116807 573408156 /nfs/dbraw/zinc/40/81/56/573408156.db2.gz PRVNSSMBOWTEJN-UHFFFAOYSA-N 0 0 160.217 0.052 10 0 ACAERN C/C=C\C(=O)N1C[C@H](OC)C[C@H]1CO 308576280 573408190 /nfs/dbraw/zinc/40/81/90/573408190.db2.gz MWBIJRZLNJJHPG-HNRDENNGSA-N 0 0 199.250 0.171 10 0 ACAERN C[C@@H](O)CNC1=CC(=N)OC1(C)C 238389442 573408222 /nfs/dbraw/zinc/40/82/22/573408222.db2.gz JXOKSDCLAHAPAK-ZCFIWIBFSA-N 0 0 184.239 0.627 10 0 ACAERN COCCNc1cnn(CCOC)c1 308574435 573408250 /nfs/dbraw/zinc/40/82/50/573408250.db2.gz GMGNZMGRWSDTLA-UHFFFAOYSA-N 0 0 199.254 0.588 10 0 ACAERN CO[N-]C(=O)[C@]1([NH3+])CCC[C@@H](C)C1 83116488 573408279 /nfs/dbraw/zinc/40/82/79/573408279.db2.gz KHKSNHWOANLPGS-APPZFPTMSA-N 0 0 186.255 0.572 10 0 ACAERN C[NH2+][C@@H](CNc1cccnc1)C(=O)[O-] 259102348 573408282 /nfs/dbraw/zinc/40/82/82/573408282.db2.gz OIRLPLJUVBOPIW-QMMMGPOBSA-N 0 0 195.222 0.166 10 0 ACAERN Cn1[nH]c(=O)c2c1COC2 107217850 573408331 /nfs/dbraw/zinc/40/83/31/573408331.db2.gz SBPMMYYFIOKUGR-UHFFFAOYSA-N 0 0 140.142 0.156 10 0 ACAERN CO[C@]1(Cc2ccc[nH]2)C=CC(=O)N1 238389529 573408336 /nfs/dbraw/zinc/40/83/36/573408336.db2.gz ITZFUKPXFCEHCT-JTQLQIEISA-N 0 0 192.218 0.586 10 0 ACAERN CCn1ccnc1[C@H](O)[C@H]1C[C@H]1OC 689952174 573408378 /nfs/dbraw/zinc/40/83/78/573408378.db2.gz CPYPHTIDGSKKNW-DJLDLDEBSA-N 0 0 196.250 0.971 10 0 ACAERN CCOc1cc2nc(C)[nH]n2n1 118493827 573408381 /nfs/dbraw/zinc/40/83/81/573408381.db2.gz PHWOXJWSMYZHTF-UHFFFAOYSA-N 0 0 166.184 0.765 10 0 ACAERN O=C(C1CCC1)C1(CO)COC1 259102334 573408387 /nfs/dbraw/zinc/40/83/87/573408387.db2.gz KDITWTDNXDFASU-UHFFFAOYSA-N 0 0 170.208 0.365 10 0 ACAERN CC(=O)Cc1cc(N)n[nH]1 107217627 573408399 /nfs/dbraw/zinc/40/83/99/573408399.db2.gz ODSDYOBAGRJAOL-UHFFFAOYSA-N 0 0 139.158 0.123 10 0 ACAERN C[C@@H](CO)[C@H](O)c1ccncc1 238380758 573408407 /nfs/dbraw/zinc/40/84/07/573408407.db2.gz UIYAQRAGRPWFHQ-CBAPKCEASA-N 0 0 167.208 0.743 10 0 ACAERN CSc1nc2c(=O)[nH]cnc2n1C 238389592 573408436 /nfs/dbraw/zinc/40/84/36/573408436.db2.gz DSLDNVCZBLDXOC-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN CN(CCc1cc[nH]c1)C(=O)C=O 258646954 573408458 /nfs/dbraw/zinc/40/84/58/573408458.db2.gz GRZGMMRNJBCPGJ-UHFFFAOYSA-N 0 0 180.207 0.215 10 0 ACAERN C[C@H]([NH3+])c1cc(=O)o[n-]1 107217329 573408892 /nfs/dbraw/zinc/40/88/92/573408892.db2.gz QPYKTOHBZKXXKB-VKHMYHEASA-N 0 0 128.131 0.400 10 0 ACAERN C[C@H](CO)NC(=O)C1[C@H]2CCCC[C@@H]12 133482218 573408488 /nfs/dbraw/zinc/40/84/88/573408488.db2.gz LUHYLCVJOLWYOV-HNJRMYHASA-N 0 0 197.278 0.920 10 0 ACAERN COc1cc2c(cn1)COC2=O 238389582 573408494 /nfs/dbraw/zinc/40/84/94/573408494.db2.gz IDFNJAMEYRGVCW-UHFFFAOYSA-N 0 0 165.148 0.761 10 0 ACAERN CCONC(=O)c1csc(N)n1 83116806 573408519 /nfs/dbraw/zinc/40/85/19/573408519.db2.gz OFXFEYWRKOCPQL-UHFFFAOYSA-N 0 0 187.224 0.407 10 0 ACAERN COC(=O)[C@@H](N)c1c(C)n[nH]c1C 83116969 573408522 /nfs/dbraw/zinc/40/85/22/573408522.db2.gz PTHTXJCXTJKKQD-ZETCQYMHSA-N 0 0 183.211 0.199 10 0 ACAERN CC(C)C[C@H](O)C[C@@](C)(O)CCO 220194457 573408530 /nfs/dbraw/zinc/40/85/30/573408530.db2.gz ZDVBTCLHRHVAPU-UWVGGRQHSA-N 0 0 190.283 0.917 10 0 ACAERN COC(=O)[C@](C)(N)c1ccc(F)nc1 238380659 573408592 /nfs/dbraw/zinc/40/85/92/573408592.db2.gz USFNXSPSAAVIBU-SECBINFHSA-N 0 0 198.197 0.568 10 0 ACAERN COC[C@@H](CC(C)C)OC(=O)CO 308384855 573408597 /nfs/dbraw/zinc/40/85/97/573408597.db2.gz WKANXLXALUGVOB-MRVPVSSYSA-N 0 0 190.239 0.583 10 0 ACAERN Cc1nn2cc[nH]c2c1N 118490262 573408606 /nfs/dbraw/zinc/40/86/06/573408606.db2.gz UGAOXMZUKOELEU-UHFFFAOYSA-N 0 0 136.158 0.553 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccc(F)nc1 238380867 573408616 /nfs/dbraw/zinc/40/86/16/573408616.db2.gz USFNXSPSAAVIBU-VIFPVBQESA-N 0 0 198.197 0.568 10 0 ACAERN CCC[C@H](C)[C@H]1N=C(NCC)NC1=O 133559686 573408648 /nfs/dbraw/zinc/40/86/48/573408648.db2.gz AALPECZHUXSNFK-JGVFFNPUSA-N 0 0 197.282 0.887 10 0 ACAERN CC(=O)C(=O)N(C)c1ccc[nH]1 259098283 573408670 /nfs/dbraw/zinc/40/86/70/573408670.db2.gz ZGIQSPXDKNVYCB-UHFFFAOYSA-N 0 0 166.180 0.567 10 0 ACAERN CO[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 83116427 573408700 /nfs/dbraw/zinc/40/87/00/573408700.db2.gz MBECZKNVMUNNFS-CIUDSAMLSA-N 0 0 198.266 0.585 10 0 ACAERN CCC[C@@H]1NCC(=O)N1[C@H]1C[C@@H]1C 124295243 573408726 /nfs/dbraw/zinc/40/87/26/573408726.db2.gz KBJHFJJCNHGSRX-XHNCKOQMSA-N 0 0 182.267 0.953 10 0 ACAERN Nc1csc2ccnn12 118498222 573408730 /nfs/dbraw/zinc/40/87/30/573408730.db2.gz AYUWHBZBYJYVTO-UHFFFAOYSA-N 0 0 139.183 0.978 10 0 ACAERN COc1ccc(OC)n2c(N)cnc12 238389011 573408750 /nfs/dbraw/zinc/40/87/50/573408750.db2.gz ULDSOUNCRGNHCC-UHFFFAOYSA-N 0 0 193.206 0.934 10 0 ACAERN COCc1noc(CN(C)C#N)n1 308386375 573408768 /nfs/dbraw/zinc/40/87/68/573408768.db2.gz XEVLLJZIXSRWQQ-UHFFFAOYSA-N 0 0 182.183 0.129 10 0 ACAERN C[C@@H]1[NH2+]CCCC[C@@H]1C(=O)[O-] 238389263 573408789 /nfs/dbraw/zinc/40/87/89/573408789.db2.gz WQYUZUGDIHQHAR-BQBZGAKWSA-N 0 0 157.213 0.849 10 0 ACAERN CO[C@@]1(C)Nc2ncncc2NC1=O 238388775 573408828 /nfs/dbraw/zinc/40/88/28/573408828.db2.gz VXHWNZDIGYXOES-MRVPVSSYSA-N 0 0 194.194 0.853 10 0 ACAERN S=c1[n-]nc(C[C@H]2CCC[NH2+]C2)o1 259097627 573408833 /nfs/dbraw/zinc/40/88/33/573408833.db2.gz FDTVWLXJNBUTNU-ZCFIWIBFSA-N 0 0 199.279 0.900 10 0 ACAERN CO[C@@H]1c2ccccc2N(C=O)[C@@H]1O 238388864 573408839 /nfs/dbraw/zinc/40/88/39/573408839.db2.gz XPWQAXSORZAABC-NXEZZACHSA-N 0 0 193.202 0.669 10 0 ACAERN OCc1cn2c(n1)[C@H](O)CCC2 258646737 573408865 /nfs/dbraw/zinc/40/88/65/573408865.db2.gz ZDGYRXUETZNXHJ-SSDOTTSWSA-N 0 0 168.196 0.203 10 0 ACAERN C[C@@H]([NH3+])c1cc(=O)o[n-]1 107217332 573408871 /nfs/dbraw/zinc/40/88/71/573408871.db2.gz QPYKTOHBZKXXKB-GSVOUGTGSA-N 0 0 128.131 0.400 10 0 ACAERN CO[C@H]1O[C@H](C)CCC1=O 238381966 573411558 /nfs/dbraw/zinc/41/15/58/573411558.db2.gz OPAJKYMVVMMJFW-VDTYLAMSSA-N 0 0 144.170 0.727 10 0 ACAERN CONC(=O)c1ccc2c(c1)CCN2 83116513 573409652 /nfs/dbraw/zinc/40/96/52/573409652.db2.gz ZGVKKHWAPVRETO-UHFFFAOYSA-N 0 0 192.218 0.946 10 0 ACAERN COc1cc(N)cnc1C(C)=O 238382702 573409666 /nfs/dbraw/zinc/40/96/66/573409666.db2.gz YFQSOMPFQZCRCE-UHFFFAOYSA-N 0 0 166.180 0.875 10 0 ACAERN CO[N-]C(=O)[C@@]1([NH3+])CCC[C@H](C)C1 83116487 573409672 /nfs/dbraw/zinc/40/96/72/573409672.db2.gz KHKSNHWOANLPGS-IONNQARKSA-N 0 0 186.255 0.572 10 0 ACAERN COc1nc(C[NH3+])cnc1C 238381423 573409677 /nfs/dbraw/zinc/40/96/77/573409677.db2.gz WJEMRRDHMGVRPN-UHFFFAOYSA-N 0 0 153.185 0.252 10 0 ACAERN C[C@@H](O)/C=C1\C=CC(=O)O1 238381287 573409706 /nfs/dbraw/zinc/40/97/06/573409706.db2.gz NDUAWCGKBPIWMJ-YWSOBTQUSA-N 0 0 140.138 0.364 10 0 ACAERN COC(=O)c1c(N)noc1C1CC1 257811157 573409715 /nfs/dbraw/zinc/40/97/15/573409715.db2.gz AXKMEOMQYIHLIP-UHFFFAOYSA-N 0 0 182.179 0.921 10 0 ACAERN Cc1cn2[nH]cc(N)c2n1 118491055 573409732 /nfs/dbraw/zinc/40/97/32/573409732.db2.gz JYXYBSBGGBJGKY-UHFFFAOYSA-N 0 0 136.158 0.553 10 0 ACAERN CCN1C(=O)[C@@H]2CCC(=O)C[C@H]2C1=O 257811091 573409735 /nfs/dbraw/zinc/40/97/35/573409735.db2.gz AYEPFADIAZJXTE-HTQZYQBOSA-N 0 0 195.218 0.361 10 0 ACAERN CO[N-]C(=O)[C@H]([NH3+])c1ccccc1 83116425 573409741 /nfs/dbraw/zinc/40/97/41/573409741.db2.gz RWTFCBDGWXCWSR-MRVPVSSYSA-N 0 0 180.207 0.364 10 0 ACAERN COC(=O)c1ccc(C(=N)NO)nc1 238381867 573409754 /nfs/dbraw/zinc/40/97/54/573409754.db2.gz ZNTDLHPHYRWNSY-UHFFFAOYSA-N 0 0 195.178 0.172 10 0 ACAERN CCCc1noc(CNC[C@H](C)O)n1 308577805 573409757 /nfs/dbraw/zinc/40/97/57/573409757.db2.gz FEFVHYSGKHNBKO-ZETCQYMHSA-N 0 0 199.254 0.493 10 0 ACAERN COC[C@H](CC(C)C)OC(=O)CO 308384856 573409787 /nfs/dbraw/zinc/40/97/87/573409787.db2.gz WKANXLXALUGVOB-QMMMGPOBSA-N 0 0 190.239 0.583 10 0 ACAERN COC(=O)[C@](C)(N)c1ccc(N)nc1 238381210 573409788 /nfs/dbraw/zinc/40/97/88/573409788.db2.gz CIIBNNSBSXCMBW-SECBINFHSA-N 0 0 195.222 0.011 10 0 ACAERN Cc1nc(C(=O)[O-])oc1C[NH3+] 259442620 573410043 /nfs/dbraw/zinc/41/00/43/573410043.db2.gz USZUVAWFPCMMRG-UHFFFAOYSA-N 0 0 156.141 0.140 10 0 ACAERN C[C@H]1CN(CCC(=O)[O-])[C@@H](C)C[NH2+]1 83118692 573409828 /nfs/dbraw/zinc/40/98/28/573409828.db2.gz RNPOEYJHSTXNEE-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN CCCNC(=O)Nc1ccc[nH]c1=O 74903832 573410049 /nfs/dbraw/zinc/41/00/49/573410049.db2.gz ZKRJYKQUDDUWGO-UHFFFAOYSA-N 0 0 195.222 0.906 10 0 ACAERN Cc1ncc(CO)c([C@@H](C)O)c1O 238381833 573409857 /nfs/dbraw/zinc/40/98/57/573409857.db2.gz FVEOGYNAPBXVEW-ZCFIWIBFSA-N 0 0 183.207 0.641 10 0 ACAERN C[C@H]1C=CC([C@H](C)O)=CN1 306629536 573409865 /nfs/dbraw/zinc/40/98/65/573409865.db2.gz CHOWXYSIWVBRHJ-BQBZGAKWSA-N 0 0 139.198 0.799 10 0 in-vitro ACAERN CONC(=O)[C@H]1CCSC1 83116837 573409903 /nfs/dbraw/zinc/40/99/03/573409903.db2.gz FKXJOSBDPMNTMJ-YFKPBYRVSA-N 0 0 161.226 0.417 10 0 ACAERN COC(=O)[C@@H]1C(=O)CC[C@@H]1/C=C/CO 308577682 573409923 /nfs/dbraw/zinc/40/99/23/573409923.db2.gz IILTZRUNVHWBCO-BKENRGPYSA-N 0 0 198.218 0.303 10 0 ACAERN COc1ccc(CNN)c(OC)c1C 259098467 573409935 /nfs/dbraw/zinc/40/99/35/573409935.db2.gz AUAMJWPYMKYIBU-UHFFFAOYSA-N 0 0 196.250 0.976 10 0 ACAERN Cn1c(CO)cc2ncc(N)cc21 257811148 573409969 /nfs/dbraw/zinc/40/99/69/573409969.db2.gz AWVJXVCIZNGUAO-UHFFFAOYSA-N 0 0 177.207 0.648 10 0 ACAERN CCOC(=N)C=C(N)OCC 223242959 573409984 /nfs/dbraw/zinc/40/99/84/573409984.db2.gz BJLJJMKQEMCNFY-UOBFQKKOSA-N 0 0 158.201 0.837 10 0 ACAERN COc1nc(C[NH3+])cnc1Cl 238381445 573411574 /nfs/dbraw/zinc/41/15/74/573411574.db2.gz GJLHNRBEPUVIRG-UHFFFAOYSA-N 0 0 173.603 0.597 10 0 ACAERN Brc1ncncn1 118632907 573411592 /nfs/dbraw/zinc/41/15/92/573411592.db2.gz RPDOYSCEKPNPLZ-UHFFFAOYSA-N 0 0 159.974 0.634 10 0 ACAERN CC[S@](=O)CCF 114572723 573410977 /nfs/dbraw/zinc/41/09/77/573410977.db2.gz RJRFCCCZQZHVOZ-SSDOTTSWSA-N 0 0 124.180 0.725 10 0 ACAERN OC[C@H]1CCSC[C@H]1O 258646818 573410995 /nfs/dbraw/zinc/41/09/95/573410995.db2.gz ZEVGYJATZQMGGO-PHDIDXHHSA-N 0 0 148.227 0.093 10 0 ACAERN COc1ccc(O)cc(=O)c1O 238382004 573411053 /nfs/dbraw/zinc/41/10/53/573411053.db2.gz SEGKPJFOUPQRJW-UHFFFAOYSA-N 0 0 168.148 0.467 10 0 ACAERN O=c1o[nH]c2c1CCC2 107217172 573411067 /nfs/dbraw/zinc/41/10/67/573411067.db2.gz PUFISUQPDVPMDH-UHFFFAOYSA-N 0 0 125.127 0.869 10 0 ACAERN C[C@H]1OCCN1C(=O)c1cnccn1 74901248 573411068 /nfs/dbraw/zinc/41/10/68/573411068.db2.gz HSWQSBQMFMHWNJ-SSDOTTSWSA-N 0 0 193.206 0.295 10 0 ACAERN C[C@@H](O)/C=C/[S@](C)=O 238381028 573411091 /nfs/dbraw/zinc/41/10/91/573411091.db2.gz BGULHYSYHYGRRY-MMRZOHJJSA-N 0 0 134.200 0.259 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CCC[C@H]1N1CCCC1 107188730 573411100 /nfs/dbraw/zinc/41/11/00/573411100.db2.gz CCICOSSUKKJNBU-BDAKNGLRSA-N 0 0 198.266 0.287 10 0 ACAERN COC[C@H](C)C[C@@H](O)c1cn(C)nn1 308578218 573411106 /nfs/dbraw/zinc/41/11/06/573411106.db2.gz NSFKWGNEOUMTKD-VXNVDRBHSA-N 0 0 199.254 0.521 10 0 ACAERN CC(C)(C)NC(=O)N1CCOC1 74905230 573411110 /nfs/dbraw/zinc/41/11/10/573411110.db2.gz WYIJMDLDHACSHH-UHFFFAOYSA-N 0 0 172.228 0.784 10 0 ACAERN CO[C@@H]1C=CC[C@@H](C(C)=O)O1 238381354 573411115 /nfs/dbraw/zinc/41/11/15/573411115.db2.gz ZGRBOXMJRPIPLV-YUMQZZPRSA-N 0 0 156.181 0.893 10 0 ACAERN CNC(=O)[C@@H](C)N[C@H](C)C(F)(F)F 308384835 573411116 /nfs/dbraw/zinc/41/11/16/573411116.db2.gz WJODSHVZSNIEDH-RFZPGFLSSA-N 0 0 198.188 0.661 10 0 ACAERN COCCNc1nccnc1OC 308384769 573411123 /nfs/dbraw/zinc/41/11/23/573411123.db2.gz WGFKHZWNRFHCDY-UHFFFAOYSA-N 0 0 183.211 0.544 10 0 ACAERN COC(=O)[C@@](C)(N)c1cccnc1F 238382861 573411133 /nfs/dbraw/zinc/41/11/33/573411133.db2.gz XRWSNYXETVYSSD-VIFPVBQESA-N 0 0 198.197 0.568 10 0 ACAERN CC(=O)Cc1cc(N)on1 107217759 573411229 /nfs/dbraw/zinc/41/12/29/573411229.db2.gz MCFSEJHHGCDZSL-UHFFFAOYSA-N 0 0 140.142 0.388 10 0 ACAERN CCN1C(=O)[C@H]2CCC(=O)C[C@H]2C1=O 257811092 573411257 /nfs/dbraw/zinc/41/12/57/573411257.db2.gz AYEPFADIAZJXTE-JGVFFNPUSA-N 0 0 195.218 0.361 10 0 ACAERN COC(=O)CCC(=O)N1CC[C@H](C)C1 74905526 573411274 /nfs/dbraw/zinc/41/12/74/573411274.db2.gz URKXMWCATWSPMD-QMMMGPOBSA-N 0 0 199.250 0.808 10 0 ACAERN CCCNC(=O)N1CCN(C)C[C@H]1C 74901763 573411310 /nfs/dbraw/zinc/41/13/10/573411310.db2.gz HEGLGVGHQTUQTO-SECBINFHSA-N 0 0 199.298 0.742 10 0 ACAERN CCC[C@@H](SC(N)=[NH2+])C(=O)[O-] 211968362 573411329 /nfs/dbraw/zinc/41/13/29/573411329.db2.gz DTZVVIBUIZAHMX-SCSAIBSYSA-N 0 0 176.241 0.866 10 0 ACAERN COc1cccnc1[C@H]1CNC(=O)C1 238381140 573411356 /nfs/dbraw/zinc/41/13/56/573411356.db2.gz CQCQGMSAHBDVMD-SSDOTTSWSA-N 0 0 192.218 0.694 10 0 ACAERN COc1cc(N)cnc1CO 238382851 573411392 /nfs/dbraw/zinc/41/13/92/573411392.db2.gz REFHKFLQYIRZQI-UHFFFAOYSA-N 0 0 154.169 0.165 10 0 ACAERN Cc1nc(N)ccc1[C@H]1C[NH2+]CCN1 211747484 573411395 /nfs/dbraw/zinc/41/13/95/573411395.db2.gz JLUBIWIEBVTCGY-SECBINFHSA-N 0 0 192.266 0.206 10 0 ACAERN CCO[C@H](CC)[C@H](O)c1cn(C)nn1 308577376 573411413 /nfs/dbraw/zinc/41/14/13/573411413.db2.gz NIPBSSFITVEBER-RKDXNWHRSA-N 0 0 199.254 0.664 10 0 ACAERN N[C@H](CO)c1nc(C2CCC2)no1 83120050 573411445 /nfs/dbraw/zinc/41/14/45/573411445.db2.gz CXXMLYPFRTZLLK-ZCFIWIBFSA-N 0 0 183.211 0.329 10 0 ACAERN C[N@@H+]1Cc2[n-][nH]c(=O)c2C1 107217674 573411493 /nfs/dbraw/zinc/41/14/93/573411493.db2.gz SLUAUUOKBPEONW-UHFFFAOYSA-N 0 0 139.158 0.061 10 0 ACAERN CCn1ncnc1[C@@H](O)C[C@@H](C)OC 308577630 573411500 /nfs/dbraw/zinc/41/15/00/573411500.db2.gz IGBDTWFTVYAUDH-SFYZADRCSA-N 0 0 199.254 0.756 10 0 ACAERN COC[C@H](C)C[C@H](O)c1cn(C)nn1 308578215 573411506 /nfs/dbraw/zinc/41/15/06/573411506.db2.gz NSFKWGNEOUMTKD-APPZFPTMSA-N 0 0 199.254 0.521 10 0 ACAERN O=NN1CCCC[C@H]1CCO 118689310 573418392 /nfs/dbraw/zinc/41/83/92/573418392.db2.gz MZLQHRRHZKPEHS-ZETCQYMHSA-N 0 0 158.201 0.905 10 0 ACAERN O=S1(=O)CCCC[C@H]1CCNO 257810862 573421319 /nfs/dbraw/zinc/42/13/19/573421319.db2.gz ATLXUNXHPSNPGF-ZETCQYMHSA-N 0 0 193.268 0.323 10 0 ACAERN C[C@@H](O)/C=C/[S@@](C)=O 238381015 573411680 /nfs/dbraw/zinc/41/16/80/573411680.db2.gz BGULHYSYHYGRRY-GDVKRGKCSA-N 0 0 134.200 0.259 10 0 ACAERN CC(=O)Nc1nc(C)sc1N 257811145 573411738 /nfs/dbraw/zinc/41/17/38/573411738.db2.gz AWQFPUXORAPBQD-UHFFFAOYSA-N 0 0 171.225 0.992 10 0 ACAERN CC(C)NC(=O)NCCc1cocn1 74903383 573411746 /nfs/dbraw/zinc/41/17/46/573411746.db2.gz QQOIISXHSLDYAJ-UHFFFAOYSA-N 0 0 197.238 0.925 10 0 ACAERN CO[C@@H]1O[C@@H](CO)C[C@H]1F 107215533 573411787 /nfs/dbraw/zinc/41/17/87/573411787.db2.gz VWUXYUUGDWEFNO-HSUXUTPPSA-N 0 0 150.149 0.078 10 0 ACAERN CCCNC(=O)N1CCCOC1 74905195 573411818 /nfs/dbraw/zinc/41/18/18/573411818.db2.gz OJYSSXHFIHZIKR-UHFFFAOYSA-N 0 0 172.228 0.786 10 0 ACAERN CNC(=O)[C@@H](C)N[C@@H](C)C(F)(F)F 308384836 573411826 /nfs/dbraw/zinc/41/18/26/573411826.db2.gz WJODSHVZSNIEDH-UHNVWZDZSA-N 0 0 198.188 0.661 10 0 ACAERN CC(C)NC(=O)NCCc1cc[nH]n1 74904438 573411853 /nfs/dbraw/zinc/41/18/53/573411853.db2.gz FGIXPNIQBWDYDK-UHFFFAOYSA-N 0 0 196.254 0.660 10 0 ACAERN CC(C)NC(=O)N1CCN(C)C[C@H]1C 74901764 573411863 /nfs/dbraw/zinc/41/18/63/573411863.db2.gz VZLSWZFGYHVUMQ-SECBINFHSA-N 0 0 199.298 0.740 10 0 ACAERN COC[C@@H](C)C[C@H](O)c1cn(C)nn1 308578216 573411935 /nfs/dbraw/zinc/41/19/35/573411935.db2.gz NSFKWGNEOUMTKD-CBAPKCEASA-N 0 0 199.254 0.521 10 0 ACAERN O=C1OC[C@H]2C1=CCC[C@@H]2O 118630284 573414398 /nfs/dbraw/zinc/41/43/98/573414398.db2.gz OKWNVJUOZVKNTC-BQBZGAKWSA-N 0 0 154.165 0.241 10 0 ACAERN CCCCN(CC)C(=O)CNOC 308387809 573414175 /nfs/dbraw/zinc/41/41/75/573414175.db2.gz YALIRNZYYDHGDR-UHFFFAOYSA-N 0 0 188.271 0.786 10 0 ACAERN CC(C)C[C@@H]1[C@@H](CO)NC(=O)N1C 215196960 573414545 /nfs/dbraw/zinc/41/45/45/573414545.db2.gz LAANOUBRXCGCKG-HTQZYQBOSA-N 0 0 186.255 0.417 10 0 ACAERN CN(C(=O)c1cn[nH]c1)C(C)(C)CO 133607725 573414552 /nfs/dbraw/zinc/41/45/52/573414552.db2.gz LGUDDHAOQXRIPR-UHFFFAOYSA-N 0 0 197.238 0.253 10 0 ACAERN Cc1nn(C)c2c1NC(=O)[C@@H](C)N2 83119947 573414519 /nfs/dbraw/zinc/41/45/19/573414519.db2.gz LHIYOROZWGFHPQ-RXMQYKEDSA-N 0 0 180.211 0.481 10 0 ACAERN COC(=O)c1cccc(OCCO)n1 308387990 573414521 /nfs/dbraw/zinc/41/45/21/573414521.db2.gz QUCURDZOPJRDFI-UHFFFAOYSA-N 0 0 197.190 0.239 10 0 ACAERN COc1ccn(C)c(=O)c1C=O 238381623 573413181 /nfs/dbraw/zinc/41/31/81/573413181.db2.gz OGSRFKZYVDLFNP-UHFFFAOYSA-N 0 0 167.164 0.206 10 0 ACAERN CCOC(C)(C)[C@@H](O)c1ncnn1C 308576903 573413197 /nfs/dbraw/zinc/41/31/97/573413197.db2.gz HZSSZTYYWPKTLO-ZETCQYMHSA-N 0 0 199.254 0.664 10 0 ACAERN CCCNC(=O)N1CCN(C)C[C@@H]1C 74901762 573413209 /nfs/dbraw/zinc/41/32/09/573413209.db2.gz HEGLGVGHQTUQTO-VIFPVBQESA-N 0 0 199.298 0.742 10 0 ACAERN COC[C@H]([C@H](C)O)N(Cl)Cl 238382296 573413224 /nfs/dbraw/zinc/41/32/24/573413224.db2.gz DCDLMKAPKVVBEZ-CRCLSJGQSA-N 0 0 188.054 0.992 10 0 ACAERN C[C@@H](CC[NH+]1CC=CC1)C(=O)[O-] 129888823 573413253 /nfs/dbraw/zinc/41/32/53/573413253.db2.gz BGTNDLPLFXRKPQ-QMMMGPOBSA-N 0 0 169.224 0.969 10 0 ACAERN CCCNC(=O)N1CCO[C@H]1C 74905246 573413280 /nfs/dbraw/zinc/41/32/80/573413280.db2.gz XDXOCLRLMYKTEG-ZETCQYMHSA-N 0 0 172.228 0.784 10 0 ACAERN COC(=O)CC[C@@H]1COCC[C@H]1O 257811080 573413306 /nfs/dbraw/zinc/41/33/06/573413306.db2.gz AXTJUEGLIVHVQT-HTQZYQBOSA-N 0 0 188.223 0.337 10 0 ACAERN COc1ccc2nc(N)c(N)nc2c1 238381401 573413339 /nfs/dbraw/zinc/41/33/39/573413339.db2.gz SZTNPIZOBZWYJX-UHFFFAOYSA-N 0 0 190.206 0.803 10 0 ACAERN O=c1cc(O)nc(C2CCC2)[nH]1 83120195 573413340 /nfs/dbraw/zinc/41/33/40/573413340.db2.gz ABDDEDABYBRPSP-UHFFFAOYSA-N 0 0 166.180 0.743 10 0 ACAERN CC(C)[C@@H]1[C@@H](CO)NC(=O)N1C 215193330 573414534 /nfs/dbraw/zinc/41/45/34/573414534.db2.gz JSHCXAWREVTHPN-RNFRBKRXSA-N 0 0 172.228 0.027 10 0 ACAERN COC(=O)CCC(=O)N1CC[C@@H](C)C1 74905525 573413367 /nfs/dbraw/zinc/41/33/67/573413367.db2.gz URKXMWCATWSPMD-MRVPVSSYSA-N 0 0 199.250 0.808 10 0 ACAERN Nc1cc2c([nH]c1=O)COC2 258646708 573413369 /nfs/dbraw/zinc/41/33/69/573413369.db2.gz ZCVZCIXBLRSCQR-UHFFFAOYSA-N 0 0 152.153 0.400 10 0 ACAERN COC1C(=O)CC(C)CC1=O 238381294 573413372 /nfs/dbraw/zinc/41/33/72/573413372.db2.gz ZXTJZLGGVXIPFD-UHFFFAOYSA-N 0 0 156.181 0.570 10 0 ACAERN COC(=O)C1=CN(C)[C@@H](O)CC1 238381927 573413379 /nfs/dbraw/zinc/41/33/79/573413379.db2.gz VVLOSHWNKHCHRD-ZETCQYMHSA-N 0 0 171.196 0.087 10 0 ACAERN Cc1cnn(CCC(=O)N2CC2)c1 308386088 573413380 /nfs/dbraw/zinc/41/33/80/573413380.db2.gz UNJRSNQLDCQABO-UHFFFAOYSA-N 0 0 179.223 0.424 10 0 ACAERN CO[C@@H](CO)Cn1cccc1 238382418 573413384 /nfs/dbraw/zinc/41/33/84/573413384.db2.gz NCWJDDNOHCVFAO-MRVPVSSYSA-N 0 0 155.197 0.495 10 0 ACAERN CCCNC(=O)Nc1ccc(=O)[nH]c1 74903639 573413388 /nfs/dbraw/zinc/41/33/88/573413388.db2.gz QDHTZCRRAORHJT-UHFFFAOYSA-N 0 0 195.222 0.906 10 0 ACAERN CSCn1c(C)cc(=O)[nH]c1=O 238381466 573413407 /nfs/dbraw/zinc/41/34/07/573413407.db2.gz SZVKQSIVDLAPLA-UHFFFAOYSA-N 0 0 186.236 0.166 10 0 ACAERN O=C1NCCC[C@H]1Oc1cccnc1 213109724 573413463 /nfs/dbraw/zinc/41/34/63/573413463.db2.gz AGAUYQLLUMCPAZ-SECBINFHSA-N 0 0 192.218 0.739 10 0 ACAERN CC(C)NC(=O)N1CCO[C@H]1C 74905248 573413501 /nfs/dbraw/zinc/41/35/01/573413501.db2.gz DOAWZUNZWPXVRM-ZETCQYMHSA-N 0 0 172.228 0.783 10 0 ACAERN CCCc1noc(CNC[C@@H](C)O)n1 308577804 573413510 /nfs/dbraw/zinc/41/35/10/573413510.db2.gz FEFVHYSGKHNBKO-SSDOTTSWSA-N 0 0 199.254 0.493 10 0 ACAERN COC(=O)[C@@](C)(N)c1cccc(C)n1 238381843 573413547 /nfs/dbraw/zinc/41/35/47/573413547.db2.gz DBFLCMJOQBKTCZ-JTQLQIEISA-N 0 0 194.234 0.737 10 0 ACAERN C[C@@H]1c2[n-][nH]c(=O)c2C[N@H+]1C 107219228 573413776 /nfs/dbraw/zinc/41/37/76/573413776.db2.gz CVLROMBPOBHBIT-SCSAIBSYSA-N 0 0 153.185 0.622 10 0 ACAERN COc1ccc([C@H]2CNC2=O)cc1 238381732 573413584 /nfs/dbraw/zinc/41/35/84/573413584.db2.gz SPTBUNAHLXWJMH-SECBINFHSA-N 0 0 177.203 0.909 10 0 ACAERN CCOC(=O)C(=O)NC1CC=CC1 133583011 573413663 /nfs/dbraw/zinc/41/36/63/573413663.db2.gz OFVCACNAHONWPH-UHFFFAOYSA-N 0 0 183.207 0.384 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccc(N)cn1 238381206 573413666 /nfs/dbraw/zinc/41/36/66/573413666.db2.gz VMJIWAQRTFQDEY-VIFPVBQESA-N 0 0 195.222 0.011 10 0 ACAERN CCC(=O)Cc1cc(=O)o[nH]1 107220046 573413671 /nfs/dbraw/zinc/41/36/71/573413671.db2.gz OGSWKLOROJKSTI-UHFFFAOYSA-N 0 0 155.153 0.902 10 0 ACAERN COC[C@@H]([NH3+])c1cc[nH]n1 238381408 573413687 /nfs/dbraw/zinc/41/36/87/573413687.db2.gz LGKVDCVVLVQPBE-RXMQYKEDSA-N 0 0 141.174 0.056 10 0 ACAERN Cc1nn(C)c2c1NCCN2 83119949 573413734 /nfs/dbraw/zinc/41/37/34/573413734.db2.gz LTJBINBCCQQFRB-UHFFFAOYSA-N 0 0 152.201 0.566 10 0 ACAERN CC(=O)[C@@H](C)c1cc(N)on1 107219485 573413746 /nfs/dbraw/zinc/41/37/46/573413746.db2.gz KPZLAPIMVLLMJW-SCSAIBSYSA-N 0 0 154.169 0.949 10 0 ACAERN CNc1ccnc(C(=O)OC)c1 83119849 573413747 /nfs/dbraw/zinc/41/37/47/573413747.db2.gz PDIFHRZGSTXTJE-UHFFFAOYSA-N 0 0 166.180 0.910 10 0 ACAERN C[C@H]1c2c([n-][nH]c2=O)C[N@H+]1C 107219223 573413751 /nfs/dbraw/zinc/41/37/51/573413751.db2.gz LTKRYIFTGYBRPS-BYPYZUCNSA-N 0 0 153.185 0.622 10 0 ACAERN Nc1n[nH]c2scnc12 118662301 573413752 /nfs/dbraw/zinc/41/37/52/573413752.db2.gz QWIATGJFOQAVKQ-UHFFFAOYSA-N 0 0 140.171 0.602 10 0 ACAERN COC(=O)[C@@](C)(N)c1cccc(=O)[nH]1 238382444 573413791 /nfs/dbraw/zinc/41/37/91/573413791.db2.gz AFOWDLOTLGJTJA-VIFPVBQESA-N 0 0 196.206 0.134 10 0 ACAERN CN(C(=O)c1ccc[nH]1)C(C)(C)CO 133606022 573413813 /nfs/dbraw/zinc/41/38/13/573413813.db2.gz RAUJELWKRBUCFR-UHFFFAOYSA-N 0 0 196.250 0.858 10 0 ACAERN C[C@H]1c2[nH]oc(=O)c2CN1C 107219610 573413814 /nfs/dbraw/zinc/41/38/14/573413814.db2.gz YTKXRYQZDAWDJB-BYPYZUCNSA-N 0 0 154.169 0.474 10 0 ACAERN COc1ncc2nc(OC)[nH]c2n1 238382158 573413826 /nfs/dbraw/zinc/41/38/26/573413826.db2.gz YDEXKWPKDHJRIJ-UHFFFAOYSA-N 0 0 180.167 0.322 10 0 ACAERN Cc1c(N)nc(C2CCC2)[nH]c1=O 83120163 573414591 /nfs/dbraw/zinc/41/45/91/573414591.db2.gz GZBUGYHPUGADST-UHFFFAOYSA-N 0 0 179.223 0.928 10 0 ACAERN COc1ccc(O)cc1NCC(N)=O 238382568 573413856 /nfs/dbraw/zinc/41/38/56/573413856.db2.gz NGLADKARCNSXJM-UHFFFAOYSA-N 0 0 196.206 0.298 10 0 ACAERN O=C1CC(c2cnccn2)C1 83119931 573413869 /nfs/dbraw/zinc/41/38/69/573413869.db2.gz HMGQUQDOOHYBAV-UHFFFAOYSA-N 0 0 148.165 0.923 10 0 ACAERN COC(=O)[C@@](C)(N)c1cccc(F)n1 238382213 573413910 /nfs/dbraw/zinc/41/39/10/573413910.db2.gz VIWJZPGVSDJTPD-VIFPVBQESA-N 0 0 198.197 0.568 10 0 ACAERN COC(=O)[C@](C)(N)c1ccc(N)cn1 238381184 573413923 /nfs/dbraw/zinc/41/39/23/573413923.db2.gz VMJIWAQRTFQDEY-SECBINFHSA-N 0 0 195.222 0.011 10 0 ACAERN CCOC(OCC)C(=O)CCOC 686243412 573413931 /nfs/dbraw/zinc/41/39/31/573413931.db2.gz OEILONJJIXMPNV-UHFFFAOYSA-N 0 0 190.239 0.991 10 0 ACAERN C[C@H]1c2c([nH]oc2=O)CN1C 107219602 573413934 /nfs/dbraw/zinc/41/39/34/573413934.db2.gz KOLIGNSPVIPYMY-BYPYZUCNSA-N 0 0 154.169 0.474 10 0 ACAERN C[C@@H](CO)c1nc(N)nc(Cl)n1 238382724 573413946 /nfs/dbraw/zinc/41/39/46/573413946.db2.gz CFRVGMZMCCHXHW-VKHMYHEASA-N 0 0 188.618 0.203 10 0 ACAERN C[C@H](C1CC1)[C@@H](NN)c1ccnn1C 133539008 573413948 /nfs/dbraw/zinc/41/39/48/573413948.db2.gz SHPBEMVGLUGFGY-GMSGAONNSA-N 0 0 194.282 0.971 10 0 ACAERN COCCNc1cc(C(N)=O)ccn1 308578374 573413982 /nfs/dbraw/zinc/41/39/82/573413982.db2.gz FLENDAXOBPZZSV-UHFFFAOYSA-N 0 0 195.222 0.239 10 0 ACAERN CSCn1c(=O)[nH]cc(C)c1=O 238381362 573414020 /nfs/dbraw/zinc/41/40/20/573414020.db2.gz ZLTNDKNRMSLCIX-UHFFFAOYSA-N 0 0 186.236 0.166 10 0 ACAERN CC(C)OC(=O)c1ccc(=O)[nH]n1 83119876 573414038 /nfs/dbraw/zinc/41/40/38/573414038.db2.gz QDSHPKYKQFIHOK-UHFFFAOYSA-N 0 0 182.179 0.747 10 0 ACAERN COC1CCC(O)(CC(N)=O)CC1 238381725 573414043 /nfs/dbraw/zinc/41/40/43/573414043.db2.gz KCKRSFFGHFDSSN-UHFFFAOYSA-N 0 0 187.239 0.182 10 0 ACAERN CC1(C)NCc2c(N)noc21 107219149 573414052 /nfs/dbraw/zinc/41/40/52/573414052.db2.gz NRKWDTRXFIVWNQ-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN CO[C@@H](CO)C1COC(C)(C)OC1 238382005 573414090 /nfs/dbraw/zinc/41/40/90/573414090.db2.gz VPUMTBNSPVFSQE-QMMMGPOBSA-N 0 0 190.239 0.393 10 0 ACAERN OCC[C@H](CO)Nc1ccccn1 258646327 573414091 /nfs/dbraw/zinc/41/40/91/573414091.db2.gz GDQRXYZDVICWOT-MRVPVSSYSA-N 0 0 182.223 0.237 10 0 ACAERN C[C@@H](CO)[n+]1cccc([O-])c1 238381796 573414106 /nfs/dbraw/zinc/41/41/06/573414106.db2.gz CVQKJJIUDATHFT-ZETCQYMHSA-O 0 0 154.189 0.233 10 0 ACAERN C[C@@H](N)c1nnc(C(C)(C)CO)o1 238381310 573414116 /nfs/dbraw/zinc/41/41/16/573414116.db2.gz ALUAXORTOBKXAM-RXMQYKEDSA-N 0 0 185.227 0.359 10 0 ACAERN CCC(=O)C[N@H+](C)C(C)(C)CO 133541204 573414129 /nfs/dbraw/zinc/41/41/29/573414129.db2.gz VNQDITXSZQCVBH-UHFFFAOYSA-N 0 0 173.256 0.668 10 0 ACAERN COc1c2c(nn1C)CNC2 107219063 573414131 /nfs/dbraw/zinc/41/41/31/573414131.db2.gz CZTBTZSPGUDGTE-UHFFFAOYSA-N 0 0 153.185 0.032 10 0 ACAERN CC(C)(O)c1cc(CO)ccn1 118638308 573414133 /nfs/dbraw/zinc/41/41/33/573414133.db2.gz FUPSNHNTDPBNDF-UHFFFAOYSA-N 0 0 167.208 0.801 10 0 ACAERN COCCOCCCNc1cn[nH]c1 308580120 573414607 /nfs/dbraw/zinc/41/46/07/573414607.db2.gz GGUBSKBVFDSMBM-UHFFFAOYSA-N 0 0 199.254 0.875 10 0 ACAERN CC(=O)[C@H](C)[N@H+](C)C(C)(C)CO 133542947 573414194 /nfs/dbraw/zinc/41/41/94/573414194.db2.gz DBDNLGKRRUUYED-ZETCQYMHSA-N 0 0 173.256 0.667 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nc(C2CCC2)no1 83120094 573414238 /nfs/dbraw/zinc/41/42/38/573414238.db2.gz OYOCMEXULODFMK-IYSWYEEDSA-N 0 0 197.238 0.718 10 0 ACAERN CC(C)(C)[C@H]1CNNC(=O)O1 258646705 573414241 /nfs/dbraw/zinc/41/42/41/573414241.db2.gz ZCSFVVUBJNIRSB-RXMQYKEDSA-N 0 0 158.201 0.646 10 0 ACAERN COc1nc2c(c(OC)n1)NCCN2 238381439 573414262 /nfs/dbraw/zinc/41/42/62/573414262.db2.gz NTHAHEWVXJLCEE-UHFFFAOYSA-N 0 0 196.210 0.331 10 0 ACAERN CC(=O)c1cc(=O)[nH]c(C)n1 107218764 573414264 /nfs/dbraw/zinc/41/42/64/573414264.db2.gz UGBNASQPYNOTOA-UHFFFAOYSA-N 0 0 152.153 0.693 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)NC1CC1 308388183 573414283 /nfs/dbraw/zinc/41/42/83/573414283.db2.gz YHTYSHLZDCMTLT-JGVFFNPUSA-N 0 0 184.239 0.625 10 0 ACAERN CC(=O)N[C@H](C)c1nnc([C@@H](C)N)o1 238382036 573414296 /nfs/dbraw/zinc/41/42/96/573414296.db2.gz HOYLNTXUXDSAON-RFZPGFLSSA-N 0 0 198.226 0.286 10 0 ACAERN C[C@H]1NCc2ncnc(N)c21 107218600 573414333 /nfs/dbraw/zinc/41/43/33/573414333.db2.gz QMDGAOUATGPCPR-SCSAIBSYSA-N 0 0 150.185 0.223 10 0 ACAERN COc1nc2c(nc1OC)NCCC2 238381048 573414357 /nfs/dbraw/zinc/41/43/57/573414357.db2.gz ARXFCSNTXDHFMW-UHFFFAOYSA-N 0 0 195.222 0.852 10 0 ACAERN CCOC(=O)C(=O)NC[C@H](C)C1CC1 133582210 573414360 /nfs/dbraw/zinc/41/43/60/573414360.db2.gz RRIWIXROUHOFMH-ZETCQYMHSA-N 0 0 199.250 0.712 10 0 ACAERN N[C@@H](CO)c1nc(C2CCC2)no1 83120051 573414389 /nfs/dbraw/zinc/41/43/89/573414389.db2.gz CXXMLYPFRTZLLK-LURJTMIESA-N 0 0 183.211 0.329 10 0 ACAERN COc1cc(N)cccc1=O 238382659 573414405 /nfs/dbraw/zinc/41/44/05/573414405.db2.gz VGYHQNOIBOIGDE-UHFFFAOYSA-N 0 0 151.165 0.638 10 0 ACAERN CN(C(=O)c1ccon1)C(C)(C)CO 133589371 573414413 /nfs/dbraw/zinc/41/44/13/573414413.db2.gz IUJJZNPUZCOXNP-UHFFFAOYSA-N 0 0 198.222 0.518 10 0 ACAERN CSCn1cc(C)c(=O)[nH]c1=O 238381489 573414421 /nfs/dbraw/zinc/41/44/21/573414421.db2.gz XUTDLPAPESGQJV-UHFFFAOYSA-N 0 0 186.236 0.166 10 0 ACAERN O=C1N[C@@H](C2CCCCC2)[C@H](CO)N1 215199951 573414461 /nfs/dbraw/zinc/41/44/61/573414461.db2.gz QPPWFRXNCOWQDG-IUCAKERBSA-N 0 0 198.266 0.609 10 0 ACAERN CC(C)C[C@@H]1NC(=O)N[C@@H]1CO 215193589 573414470 /nfs/dbraw/zinc/41/44/70/573414470.db2.gz QKKFYMZFHJRCII-NKWVEPMBSA-N 0 0 172.228 0.075 10 0 ACAERN COc1nc(Cl)c(N)c(OC)n1 238383871 573416098 /nfs/dbraw/zinc/41/60/98/573416098.db2.gz MZEHGCCHGPAAOM-UHFFFAOYSA-N 0 0 189.602 0.729 10 0 ACAERN CCOC(=O)N(C)C(C)(C)CO 133655965 573416099 /nfs/dbraw/zinc/41/60/99/573416099.db2.gz SMFJZGVZLWXOAR-UHFFFAOYSA-N 0 0 175.228 0.846 10 0 ACAERN CN1C(=O)N[C@H](CO)[C@H]1C1CCCC1 215199787 573415592 /nfs/dbraw/zinc/41/55/92/573415592.db2.gz MWFDKMPATVITKP-RKDXNWHRSA-N 0 0 198.266 0.561 10 0 ACAERN C[C@H](O)[C@@H](N)c1nc(C2CCC2)no1 83120093 573415062 /nfs/dbraw/zinc/41/50/62/573415062.db2.gz OYOCMEXULODFMK-CAHLUQPWSA-N 0 0 197.238 0.718 10 0 ACAERN COCCOC(=O)[C@@H](CO)C(C)C 308387365 573415020 /nfs/dbraw/zinc/41/50/20/573415020.db2.gz XSIXKZNNJNKGDT-QMMMGPOBSA-N 0 0 190.239 0.441 10 0 ACAERN CCOCC[C@H](NN)c1ccnn1C 133582694 573415044 /nfs/dbraw/zinc/41/50/44/573415044.db2.gz VOPAOWDDSSDQHJ-QMMMGPOBSA-N 0 0 198.270 0.351 10 0 ACAERN COc1nc2ccccn2c1C(N)=O 238383162 573415110 /nfs/dbraw/zinc/41/51/10/573415110.db2.gz QEGLTYGLGCWKDY-UHFFFAOYSA-N 0 0 191.190 0.442 10 0 ACAERN C[C@@H](O)[C@H](N)c1nc(C2CCC2)no1 83120092 573415114 /nfs/dbraw/zinc/41/51/14/573415114.db2.gz OYOCMEXULODFMK-VDTYLAMSSA-N 0 0 197.238 0.718 10 0 ACAERN COC[C@@H]1C=C[C@@H](O)CC1 238384636 573415132 /nfs/dbraw/zinc/41/51/32/573415132.db2.gz LUGAWDCLNXDBQI-HTQZYQBOSA-N 0 0 142.198 0.960 10 0 ACAERN CC(C)C(=O)C[N@H+](C)C(C)(C)CO 133533920 573417259 /nfs/dbraw/zinc/41/72/59/573417259.db2.gz BNFCRSVJUFHCKI-UHFFFAOYSA-N 0 0 187.283 0.914 10 0 ACAERN CC(=O)CCc1cc(=O)[nH][nH]1 107219503 573415193 /nfs/dbraw/zinc/41/51/93/573415193.db2.gz SNHHCTFGXXTVMJ-UHFFFAOYSA-N 0 0 154.169 0.225 10 0 ACAERN C/C=C/C=C\[C@H](O)[C@@H]1C(=O)OC[C@@H]1O 308579560 573415204 /nfs/dbraw/zinc/41/52/04/573415204.db2.gz JABWKWPIORXWPH-WYKLRKJWSA-N 0 0 198.218 0.014 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)NC1CC1 308388182 573415206 /nfs/dbraw/zinc/41/52/06/573415206.db2.gz YHTYSHLZDCMTLT-HTQZYQBOSA-N 0 0 184.239 0.625 10 0 ACAERN C[NH2+]C1(CC(=O)[O-])CCCC1 83119865 573415219 /nfs/dbraw/zinc/41/52/19/573415219.db2.gz NFKAAYBWKUJDLR-UHFFFAOYSA-N 0 0 157.213 0.993 10 0 ACAERN CS[C@@H](C(=O)[O-])C(C)(C)[NH3+] 238383086 573415221 /nfs/dbraw/zinc/41/52/21/573415221.db2.gz LMBUOBGHJRVAOK-BYPYZUCNSA-N 0 0 163.242 0.540 10 0 ACAERN C[C@@H]1c2[nH]nc(N)c2CN1C 107218895 573415228 /nfs/dbraw/zinc/41/52/28/573415228.db2.gz DKAMWVJALDLUOC-SCSAIBSYSA-N 0 0 152.201 0.498 10 0 ACAERN COC(=O)[C@@H](CCO)c1cccn1C 308579060 573415233 /nfs/dbraw/zinc/41/52/33/573415233.db2.gz IVILKYWCOFAZPB-QMMMGPOBSA-N 0 0 197.234 0.664 10 0 ACAERN NC(=O)CN1C(=O)Cc2sccc21 118663731 573415236 /nfs/dbraw/zinc/41/52/36/573415236.db2.gz KYVFEHFXROVHQY-UHFFFAOYSA-N 0 0 196.231 0.123 10 0 ACAERN COc1ccc2ncc(CO)n2c1 238382971 573415246 /nfs/dbraw/zinc/41/52/46/573415246.db2.gz FBGMQUDKZQDJEA-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN CC[NH2+]CC(C)(C)C(=O)[O-] 83119866 573415279 /nfs/dbraw/zinc/41/52/79/573415279.db2.gz IZOGUDADUAXIJW-UHFFFAOYSA-N 0 0 145.202 0.707 10 0 ACAERN CNC(=O)CNc1nnc(C)s1 83119453 573415291 /nfs/dbraw/zinc/41/52/91/573415291.db2.gz XNNVEMDVORCAOE-UHFFFAOYSA-N 0 0 186.240 0.004 10 0 ACAERN CCC[C@H]1CN(CCO)C(=O)N1 258646589 573415315 /nfs/dbraw/zinc/41/53/15/573415315.db2.gz DDDPOPSKVRXRRY-ZETCQYMHSA-N 0 0 172.228 0.173 10 0 ACAERN C[C@@H]1NCc2nn(C)c(N)c21 107218906 573415347 /nfs/dbraw/zinc/41/53/47/573415347.db2.gz HNCICBWYUJREIR-BYPYZUCNSA-N 0 0 152.201 0.167 10 0 ACAERN Cc1nc2ccc([C@@H](N)NN)cc2o1 259443204 573415364 /nfs/dbraw/zinc/41/53/64/573415364.db2.gz NSNLVVTVRADHET-VIFPVBQESA-N 0 0 192.222 0.557 10 0 ACAERN CO[C@@H](CO)c1nc(C)c[nH]1 238383801 573415380 /nfs/dbraw/zinc/41/53/80/573415380.db2.gz VHABPGBPLVYCDJ-LURJTMIESA-N 0 0 156.185 0.398 10 0 ACAERN COc1cc(N)ncc1[S@@](C)=O 238384586 573415432 /nfs/dbraw/zinc/41/54/32/573415432.db2.gz WTWCMDBRRIOFJH-GFCCVEGCSA-N 0 0 186.236 0.410 10 0 ACAERN COc1ccc2ncc(CO)n2n1 238383000 573416124 /nfs/dbraw/zinc/41/61/24/573416124.db2.gz OZSMHMHOXSIKEH-UHFFFAOYSA-N 0 0 179.179 0.230 10 0 ACAERN CC(=O)CCc1cc(=O)o[nH]1 107220063 573415545 /nfs/dbraw/zinc/41/55/45/573415545.db2.gz WLFQGYSDGWJWCR-UHFFFAOYSA-N 0 0 155.153 0.490 10 0 ACAERN COCCCCC(=O)N1CCCO1 308388572 573415549 /nfs/dbraw/zinc/41/55/49/573415549.db2.gz YKSLJEIAJMSGMF-UHFFFAOYSA-N 0 0 187.239 0.967 10 0 ACAERN Cc1nn(C)c2c1C(=O)NCC2 211747533 573415586 /nfs/dbraw/zinc/41/55/86/573415586.db2.gz NEJGMURFZMYFTC-UHFFFAOYSA-N 0 0 165.196 0.014 10 0 ACAERN CS[C@@H](C)C[C@H]1NC(=O)NC1=O 238383917 573415648 /nfs/dbraw/zinc/41/56/48/573415648.db2.gz CACVIJSFPQBUCC-CRCLSJGQSA-N 0 0 188.252 0.336 10 0 ACAERN CC(C)([NH3+])c1cc(=O)o[n-]1 107218206 573415649 /nfs/dbraw/zinc/41/56/49/573415649.db2.gz STBWITQTHVADSN-UHFFFAOYSA-N 0 0 142.158 0.162 10 0 ACAERN COC(=O)[C@H](CCO)c1cccn1C 308579059 573415674 /nfs/dbraw/zinc/41/56/74/573415674.db2.gz IVILKYWCOFAZPB-MRVPVSSYSA-N 0 0 197.234 0.664 10 0 ACAERN C[C@H]1c2[n-][nH]c(=O)c2C[N@H+]1C 107219230 573415706 /nfs/dbraw/zinc/41/57/06/573415706.db2.gz CVLROMBPOBHBIT-BYPYZUCNSA-N 0 0 153.185 0.622 10 0 ACAERN C[C@@H]1c2c(N)n[nH]c2CN1C 107218889 573415734 /nfs/dbraw/zinc/41/57/34/573415734.db2.gz PVJKWANWSRXGRT-SCSAIBSYSA-N 0 0 152.201 0.498 10 0 ACAERN COCCN(C1CC1)[S@@](C)(=N)=O 404815738 573415751 /nfs/dbraw/zinc/41/57/51/573415751.db2.gz BDCOASALFRIDKC-GFCCVEGCSA-N 0 0 192.284 0.689 10 0 ACAERN CC1(C)C=NN(C(N)=S)C1 118618963 573415752 /nfs/dbraw/zinc/41/57/52/573415752.db2.gz OHUZDRLQNCCJPH-UHFFFAOYSA-N 0 0 157.242 0.558 10 0 ACAERN CCC(=O)Cc1cc(=O)o[nH]1 107220059 573415758 /nfs/dbraw/zinc/41/57/58/573415758.db2.gz ZETRGWPUNPUZDP-UHFFFAOYSA-N 0 0 155.153 0.490 10 0 ACAERN COCCC(=O)c1cncn1C 686243364 573415765 /nfs/dbraw/zinc/41/57/65/573415765.db2.gz KXBPJAYRKYZEMY-UHFFFAOYSA-N 0 0 168.196 0.639 10 0 ACAERN CCOC[C@](C)(N)c1noc(CC)n1 129922769 573416141 /nfs/dbraw/zinc/41/61/41/573416141.db2.gz WLBYUWHYKMQJKH-VIFPVBQESA-N 0 0 199.254 0.842 10 0 ACAERN CCN1CCC(=O)N1CC[C@@H](C)O 257811184 573415777 /nfs/dbraw/zinc/41/57/77/573415777.db2.gz AYKDFZFDEQDFEA-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN CS(=O)(=O)c1cc(F)c(N)cn1 238383979 573415796 /nfs/dbraw/zinc/41/57/96/573415796.db2.gz PMCJRUDTLCTHMH-UHFFFAOYSA-N 0 0 190.199 0.206 10 0 ACAERN CC[C@@H]1NCc2c1noc2N 107219169 573415844 /nfs/dbraw/zinc/41/58/44/573415844.db2.gz UNAXKSAZMPTIMC-YFKPBYRVSA-N 0 0 153.185 0.811 10 0 ACAERN CN1C(=O)N[C@@H](CO)[C@@H]1C1CCCC1 215199736 573415870 /nfs/dbraw/zinc/41/58/70/573415870.db2.gz MWFDKMPATVITKP-IUCAKERBSA-N 0 0 198.266 0.561 10 0 ACAERN CC(C)C[C@H]1[C@@H](CO)NC(=O)N1C 215197013 573415879 /nfs/dbraw/zinc/41/58/79/573415879.db2.gz LAANOUBRXCGCKG-SFYZADRCSA-N 0 0 186.255 0.417 10 0 ACAERN CCC[C@H](O)CNc1ncnc(N)n1 308579630 573415882 /nfs/dbraw/zinc/41/58/82/573415882.db2.gz JENDVXABVRBJQB-LURJTMIESA-N 0 0 197.242 0.027 10 0 ACAERN CCC[C@@H](OC)[C@@H](O)c1ncnn1C 308580591 573415886 /nfs/dbraw/zinc/41/58/86/573415886.db2.gz JQVJJPIFOYKSSI-HTQZYQBOSA-N 0 0 199.254 0.664 10 0 ACAERN C[C@H](CC(F)F)NC(=O)OCCO 308388084 573417265 /nfs/dbraw/zinc/41/72/65/573417265.db2.gz WFNHCGPOVIMCIW-RXMQYKEDSA-N 0 0 197.181 0.749 10 0 ACAERN Clc1ccnc([C@H]2C[NH2+]CCN2)c1 211747406 573415905 /nfs/dbraw/zinc/41/59/05/573415905.db2.gz JPGAEBPHUZDLHY-SECBINFHSA-N 0 0 197.669 0.969 10 0 ACAERN CC(C)(C)ONCCC(N)=O 133576680 573415908 /nfs/dbraw/zinc/41/59/08/573415908.db2.gz MOILFCXUUBNRFV-UHFFFAOYSA-N 0 0 160.217 0.182 10 0 ACAERN CC[C@]1(C)NCN([C@@H]2C[C@@H]2C)C1=O 124311537 573415918 /nfs/dbraw/zinc/41/59/18/573415918.db2.gz MTXLODZVZSLPPA-XKSSXDPKSA-N 0 0 182.267 0.953 10 0 ACAERN O=C1N[C@@H](CO)[C@@H](C2CCCC2)O1 215196659 573415963 /nfs/dbraw/zinc/41/59/63/573415963.db2.gz GBTPFQIGSROSFC-JGVFFNPUSA-N 0 0 185.223 0.646 10 0 ACAERN COC[C@H]1CCNCC1(F)F 238384143 573415969 /nfs/dbraw/zinc/41/59/69/573415969.db2.gz OSNZPCJRCKTFEK-ZCFIWIBFSA-N 0 0 165.183 0.878 10 0 ACAERN COC[C@@H](C)C(=O)O[C@H]1CCOC1 308388170 573415985 /nfs/dbraw/zinc/41/59/85/573415985.db2.gz YHKMNTBSKYBOAI-SFYZADRCSA-N 0 0 188.223 0.601 10 0 ACAERN CC(=O)[C@H](C)c1cc(N)on1 107219489 573415995 /nfs/dbraw/zinc/41/59/95/573415995.db2.gz KPZLAPIMVLLMJW-BYPYZUCNSA-N 0 0 154.169 0.949 10 0 ACAERN C[C@@H](CO)CN(C)c1nccnc1N 308580261 573416007 /nfs/dbraw/zinc/41/60/07/573416007.db2.gz OSZBWXNHJRAHMS-SSDOTTSWSA-N 0 0 196.254 0.123 10 0 ACAERN Cn1[nH]c(=O)c2c1CCOC2 107219691 573416016 /nfs/dbraw/zinc/41/60/16/573416016.db2.gz GCNJGOMRSYWJEE-UHFFFAOYSA-N 0 0 154.169 0.198 10 0 ACAERN C[C@@H](O)c1cc(C(N)=S)ccn1 238383686 573416019 /nfs/dbraw/zinc/41/60/19/573416019.db2.gz MQOOLGHNMOFSSV-RXMQYKEDSA-N 0 0 182.248 0.769 10 0 ACAERN Cc1ccc(C[C@@H]2CNNC2=O)cc1 504229504 573416047 /nfs/dbraw/zinc/41/60/47/573416047.db2.gz KIGWFXAXPOAHSE-SNVBAGLBSA-N 0 0 190.246 0.788 10 0 ACAERN C[C@H]1c2c(N)n[nH]c2CN1C 107218892 573416071 /nfs/dbraw/zinc/41/60/71/573416071.db2.gz PVJKWANWSRXGRT-BYPYZUCNSA-N 0 0 152.201 0.498 10 0 ACAERN CCOCC[C@@H](NN)c1ccnn1C 133582929 573416080 /nfs/dbraw/zinc/41/60/80/573416080.db2.gz VOPAOWDDSSDQHJ-MRVPVSSYSA-N 0 0 198.270 0.351 10 0 ACAERN O=C1N[C@H](CO)[C@@H](C2CCCC2)O1 215196747 573417266 /nfs/dbraw/zinc/41/72/66/573417266.db2.gz GBTPFQIGSROSFC-HTQZYQBOSA-N 0 0 185.223 0.646 10 0 ACAERN CC(C)[C@H]1[C@@H](CO)NC(=O)N1C 215193376 573417274 /nfs/dbraw/zinc/41/72/74/573417274.db2.gz JSHCXAWREVTHPN-RQJHMYQMSA-N 0 0 172.228 0.027 10 0 ACAERN CC[C@H]1NCc2c(N)noc21 107219138 573417218 /nfs/dbraw/zinc/41/72/18/573417218.db2.gz VFXNUNCPAZEARP-RXMQYKEDSA-N 0 0 153.185 0.811 10 0 ACAERN CON(C)[C@H](C)C(=O)NCC(C)C 308388180 573417236 /nfs/dbraw/zinc/41/72/36/573417236.db2.gz YHQKSQBLTLVXQV-MRVPVSSYSA-N 0 0 188.271 0.640 10 0 ACAERN O=C1OC[C@H]2C1=CCC[C@H]2O 118630281 573417250 /nfs/dbraw/zinc/41/72/50/573417250.db2.gz OKWNVJUOZVKNTC-NKWVEPMBSA-N 0 0 154.165 0.241 10 0 ACAERN CO[C@@H]1CCO[C@H](O)C1 118714182 573418579 /nfs/dbraw/zinc/41/85/79/573418579.db2.gz WSTISGQRBQDING-RITPCOANSA-N 0 0 132.159 0.130 10 0 ACAERN COC(=O)C1=CN[C@@H](C)CS1 238382870 573418602 /nfs/dbraw/zinc/41/86/02/573418602.db2.gz NRXUOVIFUHPZLY-YFKPBYRVSA-N 0 0 173.237 0.726 10 0 ACAERN CCC(C)(C)[NH2+]Cc1nn(C)c(=O)[n-]1 308568374 573418607 /nfs/dbraw/zinc/41/86/07/573418607.db2.gz BIKABJYJWURCQP-UHFFFAOYSA-N 0 0 198.270 0.387 10 0 ACAERN C[C@@H](CC(F)F)[NH2+]C[C@H](O)C(=O)[O-] 308387941 573418548 /nfs/dbraw/zinc/41/85/48/573418548.db2.gz WBCHYFOGPNSERU-WHFBIAKZSA-N 0 0 197.181 0.065 10 0 ACAERN COC(=O)C(=O)NC[C@@H](C)C1CC1 133581036 573418104 /nfs/dbraw/zinc/41/81/04/573418104.db2.gz GRVGECROTASZJJ-ZCFIWIBFSA-N 0 0 185.223 0.322 10 0 ACAERN COCCC(=O)N(C)C(C)(C)CO 133597714 573418131 /nfs/dbraw/zinc/41/81/31/573418131.db2.gz DSVJHZGICUBWAM-UHFFFAOYSA-N 0 0 189.255 0.252 10 0 ACAERN CO[C@@H]1C=C[C@@H](O)[C@@H](C)O1 238383301 573418144 /nfs/dbraw/zinc/41/81/44/573418144.db2.gz BPAHQTJCFQUBHC-QYNIQEEDSA-N 0 0 144.170 0.295 10 0 ACAERN C[C@]1(c2cc(C(=O)[O-])no2)CCC[NH2+]1 258019059 573418151 /nfs/dbraw/zinc/41/81/51/573418151.db2.gz HVKDIZPTIRFYOZ-SECBINFHSA-N 0 0 196.206 0.971 10 0 ACAERN C[C@H](C1CC1)[C@H](NN)c1ccnn1C 133538627 573418162 /nfs/dbraw/zinc/41/81/62/573418162.db2.gz SHPBEMVGLUGFGY-XCBNKYQSSA-N 0 0 194.282 0.971 10 0 ACAERN CC(C)C[C@H]1[C@H](CO)NC(=O)N1C 215196913 573418166 /nfs/dbraw/zinc/41/81/66/573418166.db2.gz LAANOUBRXCGCKG-YUMQZZPRSA-N 0 0 186.255 0.417 10 0 ACAERN CC(=O)CCc1cc(=O)o[nH]1 107220049 573418175 /nfs/dbraw/zinc/41/81/75/573418175.db2.gz CUFLFFFJLHACIL-UHFFFAOYSA-N 0 0 155.153 0.902 10 0 ACAERN COC(=O)[C@@H](C[NH3+])c1ccc(C)o1 258336395 573418185 /nfs/dbraw/zinc/41/81/85/573418185.db2.gz YWXGYJQAQDLENQ-ZETCQYMHSA-N 0 0 183.207 0.803 10 0 ACAERN C[C@@H]1C[C@@H]1N1C(=O)C2(CC2)N[C@H]1C 124315814 573418190 /nfs/dbraw/zinc/41/81/90/573418190.db2.gz FAPKKIQMVCFJDN-PRJMDXOYSA-N 0 0 180.251 0.705 10 0 ACAERN Cc1cc(O)c(F)c(C(=O)CN)c1 258019157 573418204 /nfs/dbraw/zinc/41/82/04/573418204.db2.gz IAXMNWZCGZLRBE-UHFFFAOYSA-N 0 0 183.182 0.981 10 0 ACAERN Cn1nncc1[C@]1(O)CCC1(C)C 642816070 573418234 /nfs/dbraw/zinc/41/82/34/573418234.db2.gz BEPQGDOBRHWICI-SECBINFHSA-N 0 0 181.239 0.456 10 0 ACAERN C[C@H]1NCCc2c1noc2N 107219175 573418297 /nfs/dbraw/zinc/41/82/97/573418297.db2.gz UDFUULGZRSGLAJ-SCSAIBSYSA-N 0 0 153.185 0.464 10 0 ACAERN COc1cc([C@@H]2CNC(=O)C2)ccn1 238383666 573418316 /nfs/dbraw/zinc/41/83/16/573418316.db2.gz QEVPTXPSJXKVOB-QMMMGPOBSA-N 0 0 192.218 0.694 10 0 ACAERN COC(=O)[C@H]1CC[C@H](NC(C)=O)C1 118748188 573418334 /nfs/dbraw/zinc/41/83/34/573418334.db2.gz ORRRDZUCEZKFGM-YUMQZZPRSA-N 0 0 185.223 0.464 10 0 ACAERN COC(=O)[C@@](C)(N)c1ncccc1N 238384012 573418358 /nfs/dbraw/zinc/41/83/58/573418358.db2.gz AAROMTOAXZWBRV-VIFPVBQESA-N 0 0 195.222 0.011 10 0 ACAERN CN1Cc2nc[nH]c(=O)c2C1 107218665 573418365 /nfs/dbraw/zinc/41/83/65/573418365.db2.gz GXIHDEAJBZYITQ-UHFFFAOYSA-N 0 0 151.169 0.128 10 0 ACAERN C[C@H]1c2[nH]nc(N)c2CN1C 107218898 573418561 /nfs/dbraw/zinc/41/85/61/573418561.db2.gz DKAMWVJALDLUOC-BYPYZUCNSA-N 0 0 152.201 0.498 10 0 ACAERN [NH3+][C@H]1CCCn2cc(CCCO)nc21 258337834 573418469 /nfs/dbraw/zinc/41/84/69/573418469.db2.gz KVDIKJKWFKAMEX-VIFPVBQESA-N 0 0 195.266 0.602 10 0 ACAERN C[C@@H]1c2c(noc2N)CN1C 107219185 573418492 /nfs/dbraw/zinc/41/84/92/573418492.db2.gz HKOWSBUNDNENPR-SCSAIBSYSA-N 0 0 153.185 0.763 10 0 ACAERN COC(=O)c1ccc(F)c(CO)n1 238390115 573418516 /nfs/dbraw/zinc/41/85/16/573418516.db2.gz QOWGQZMKSDVRNH-UHFFFAOYSA-N 0 0 185.154 0.500 10 0 ACAERN CO[C@@]12CC[C@@H](CO1)C2=O 238385464 573420255 /nfs/dbraw/zinc/42/02/55/573420255.db2.gz KAIXKCGNPLNKQY-FSPLSTOPSA-N 0 0 142.154 0.338 10 0 ACAERN CN1CCC[C@@H]1[C@@H]1[NH2+]C(C)(C)CO1 258335923 573420197 /nfs/dbraw/zinc/42/01/97/573420197.db2.gz DVWPPGBFIXPOKJ-RKDXNWHRSA-N 0 0 184.283 0.805 10 0 ACAERN CC[C@@H](C(N)=O)N1CC(C)=CC1=O 118720849 573420245 /nfs/dbraw/zinc/42/02/45/573420245.db2.gz OVJBBNKRSJSAKG-ZETCQYMHSA-N 0 0 182.223 0.039 10 0 ACAERN CCOC(=O)NC[C@@H]1CCOCO1 308381224 573420267 /nfs/dbraw/zinc/42/02/67/573420267.db2.gz UTWSOLIWUIZCTC-ZETCQYMHSA-N 0 0 189.211 0.496 10 0 ACAERN CC(C)([NH3+])c1cc(=O)o[n-]1 107218184 573420064 /nfs/dbraw/zinc/42/00/64/573420064.db2.gz OUPMQBLLKCMQCV-UHFFFAOYSA-N 0 0 142.158 0.574 10 0 ACAERN CCN(C)C(=O)C(F)(F)C(=O)OC 308381943 573420091 /nfs/dbraw/zinc/42/00/91/573420091.db2.gz UYLATZPWQQVGNY-UHFFFAOYSA-N 0 0 195.165 0.273 10 0 ACAERN CCCC(=O)NCCOCCCO 308382148 573420114 /nfs/dbraw/zinc/42/01/14/573420114.db2.gz VCBMVCOCNXDGDJ-UHFFFAOYSA-N 0 0 189.255 0.302 10 0 ACAERN C[C@@H](N)c1nnc(C2CC(=O)C2)o1 238399388 573420119 /nfs/dbraw/zinc/42/01/19/573420119.db2.gz NCGIWMZFFSFHLA-SCSAIBSYSA-N 0 0 181.195 0.536 10 0 ACAERN COC[C@H](CO)c1ccncc1 258025782 573420155 /nfs/dbraw/zinc/42/01/55/573420155.db2.gz ANAUBXZEJFMTTC-VIFPVBQESA-N 0 0 167.208 0.804 10 0 ACAERN COc1nn(C)c2c1CNC2 107219068 573420156 /nfs/dbraw/zinc/42/01/56/573420156.db2.gz LMXJGDMILZIMMI-UHFFFAOYSA-N 0 0 153.185 0.032 10 0 ACAERN COc1c(O)ccc(C)c1C(=O)CN 258019212 573420176 /nfs/dbraw/zinc/42/01/76/573420176.db2.gz ICRSNSGJBZPGRC-UHFFFAOYSA-N 0 0 195.218 0.851 10 0 ACAERN COC1(OC)C(=O)[C@@H]2C=CC[C@@H]21 238385471 573421325 /nfs/dbraw/zinc/42/13/25/573421325.db2.gz BNSLZOZGABGXSK-RQJHMYQMSA-N 0 0 168.192 0.751 10 0 ACAERN CCCC[C@H](NC=O)C(=O)OC 214886798 573421333 /nfs/dbraw/zinc/42/13/33/573421333.db2.gz SRMDGTUOVMGZBL-ZETCQYMHSA-N 0 0 173.212 0.464 10 0 ACAERN COc1cccc(OC=O)c1O 238385213 573421146 /nfs/dbraw/zinc/42/11/46/573421146.db2.gz KQTFZHHUQCTDDV-UHFFFAOYSA-N 0 0 168.148 0.936 10 0 ACAERN COc1c2c(nn1C)[C@@H](C)NC2 107222476 573421148 /nfs/dbraw/zinc/42/11/48/573421148.db2.gz AHVAUJACPWBGOU-RXMQYKEDSA-N 0 0 167.212 0.593 10 0 ACAERN CC(C)n1nc([C@H]2CCC[NH2+]2)[n-]c1=O 258025411 573421157 /nfs/dbraw/zinc/42/11/57/573421157.db2.gz IIEIKHYKDJZQRY-SSDOTTSWSA-N 0 0 196.254 0.989 10 0 ACAERN Cc1cnc(CNC=O)cn1 83141715 573421162 /nfs/dbraw/zinc/42/11/62/573421162.db2.gz DJRVCDMUZCSGSM-UHFFFAOYSA-N 0 0 151.169 0.031 10 0 ACAERN CCc1nnnn1CC(=O)C(F)F 308381975 573421175 /nfs/dbraw/zinc/42/11/75/573421175.db2.gz UYYLEHQEDOJEDS-UHFFFAOYSA-N 0 0 190.153 0.070 10 0 ACAERN Nc1ccc([C@@H]2NC(=O)CC2=O)cc1 257810786 573421383 /nfs/dbraw/zinc/42/13/83/573421383.db2.gz AQNGRQXVGABYMR-JTQLQIEISA-N 0 0 190.202 0.399 10 0 ACAERN CC[C@H](C(N)=O)N1CC(C)=CC1=O 118720847 573421250 /nfs/dbraw/zinc/42/12/50/573421250.db2.gz OVJBBNKRSJSAKG-SSDOTTSWSA-N 0 0 182.223 0.039 10 0 ACAERN COCCCOC(=O)CCCCO 308382074 573421293 /nfs/dbraw/zinc/42/12/93/573421293.db2.gz VBJNHPCIUXXIHJ-UHFFFAOYSA-N 0 0 190.239 0.729 10 0 ACAERN COC(=O)[C@H](C)[C@@H]1CCCC(=O)N1 215545268 573421294 /nfs/dbraw/zinc/42/12/94/573421294.db2.gz RJRYOGKZFOXECM-RQJHMYQMSA-N 0 0 185.223 0.464 10 0 ACAERN CO[C@@H]([C@@H](O)CO)C(C)(C)C 238390211 573422777 /nfs/dbraw/zinc/42/27/77/573422777.db2.gz PNULBUIURLAWIP-BQBZGAKWSA-N 0 0 162.229 0.401 10 0 ACAERN CCCNC1=N[C@@H](CCC)C(=O)N1 133641390 573422779 /nfs/dbraw/zinc/42/27/79/573422779.db2.gz QKXMGQREEUUKKP-ZETCQYMHSA-N 0 0 183.255 0.641 10 0 ACAERN COC(=O)[C@]1([NH3+])CC[C@@H](OC)C1 83141812 573422785 /nfs/dbraw/zinc/42/27/85/573422785.db2.gz KSAGWRZKMIEFAD-SVRRBLITSA-N 0 0 173.212 0.056 10 0 ACAERN CO[C@H](C(N)=O)[C@H]1CC=CCC1 238390786 573422791 /nfs/dbraw/zinc/42/27/91/573422791.db2.gz MQPWXSDWQGIZJE-YUMQZZPRSA-N 0 0 169.224 0.843 10 0 ACAERN C[C@@](N)(C(=O)[O-])c1nccs1 83143619 573422199 /nfs/dbraw/zinc/42/21/99/573422199.db2.gz DMSVGDIWEWBOGO-LURJTMIESA-N 0 0 172.209 0.402 10 0 ACAERN COC(=O)C[C@H](C)[C@H]1CCCC(=O)N1 215546975 573422206 /nfs/dbraw/zinc/42/22/06/573422206.db2.gz FCWJXGVZHWQLNP-JGVFFNPUSA-N 0 0 199.250 0.854 10 0 ACAERN CC[C@H]1c2[nH]nc(N)c2CN1C 107222182 573422222 /nfs/dbraw/zinc/42/22/22/573422222.db2.gz GHZLACAUZLZZRT-LURJTMIESA-N 0 0 166.228 0.888 10 0 ACAERN CC(C)NC(=O)N(C)C(C)(C)CO 133652591 573422226 /nfs/dbraw/zinc/42/22/26/573422226.db2.gz KIYFNFZHGIWGKV-UHFFFAOYSA-N 0 0 188.271 0.807 10 0 ACAERN O=CNC[C@@H]1COc2ccccc2O1 83145057 573422249 /nfs/dbraw/zinc/42/22/49/573422249.db2.gz WFGJMPBZUJUBTL-MRVPVSSYSA-N 0 0 193.202 0.572 10 0 ACAERN C[C@H]1CC[NH2+]CC[C@@H]1C(=O)[O-] 107220645 573422254 /nfs/dbraw/zinc/42/22/54/573422254.db2.gz DTDNLRIGWGQSTB-BQBZGAKWSA-N 0 0 157.213 0.707 10 0 ACAERN C[C@@H]1CC[NH2+]CC[C@@H]1C(=O)[O-] 107220642 573422290 /nfs/dbraw/zinc/42/22/90/573422290.db2.gz DTDNLRIGWGQSTB-RQJHMYQMSA-N 0 0 157.213 0.707 10 0 ACAERN C[C@]1(c2nccs2)NCCNC1=O 83144127 573422302 /nfs/dbraw/zinc/42/23/02/573422302.db2.gz NSKVFIYTVYIVCK-QMMMGPOBSA-N 0 0 197.263 0.078 10 0 ACAERN CSc1ncc2c(n1)[C@@H](O)OC2 238391433 573422304 /nfs/dbraw/zinc/42/23/04/573422304.db2.gz AULBGWLQYXVGER-LURJTMIESA-N 0 0 184.220 0.720 10 0 ACAERN O=c1[nH][nH]c2c1CSCC2 107220382 573422320 /nfs/dbraw/zinc/42/23/20/573422320.db2.gz RVTWGEXHAILJLW-UHFFFAOYSA-N 0 0 156.210 0.905 10 0 ACAERN CN[C@](C)(C(N)=O)c1nccs1 83143675 573422360 /nfs/dbraw/zinc/42/23/60/573422360.db2.gz MHGAQTWERGQBNV-SSDOTTSWSA-N 0 0 185.252 0.063 10 0 ACAERN Cc1ccc(OCCCO)c(N)n1 50441061 573422399 /nfs/dbraw/zinc/42/23/99/573422399.db2.gz SOVUXUCHZOXWEH-UHFFFAOYSA-N 0 0 182.223 0.733 10 0 ACAERN O=CNc1ccc2c(c1)NC(=O)CO2 83145042 573422401 /nfs/dbraw/zinc/42/24/01/573422401.db2.gz ZXLSOHFRNYYRQD-UHFFFAOYSA-N 0 0 192.174 0.586 10 0 ACAERN CCN(CCNC(C)=O)CC(F)F 308381846 573422415 /nfs/dbraw/zinc/42/24/15/573422415.db2.gz UXCGTCAJPPXWQM-UHFFFAOYSA-N 0 0 194.225 0.710 10 0 ACAERN Nc1cc(=O)n2cccc(Cl)c2n1 258025456 573422447 /nfs/dbraw/zinc/42/24/47/573422447.db2.gz IILWOUMGFZHTBB-UHFFFAOYSA-N 0 0 195.609 0.930 10 0 ACAERN CO[C@@H]1CCO[C@@H](O)C1 118714176 573422458 /nfs/dbraw/zinc/42/24/58/573422458.db2.gz WSTISGQRBQDING-PHDIDXHHSA-N 0 0 132.159 0.130 10 0 ACAERN CS[C@@]1(C(=O)[O-])CCC[NH2+]C1 238390910 573422472 /nfs/dbraw/zinc/42/24/72/573422472.db2.gz QZKRLRUJPLKYRU-ZETCQYMHSA-N 0 0 175.253 0.556 10 0 ACAERN COc1ncnc2c1CN[C@H]2C 107221495 573422508 /nfs/dbraw/zinc/42/25/08/573422508.db2.gz KHAPDIIWCRCNJA-YFKPBYRVSA-N 0 0 165.196 0.649 10 0 ACAERN C[C@@H]1C(=O)C[C@@H](O)C1(C)C 238390682 573422529 /nfs/dbraw/zinc/42/25/29/573422529.db2.gz WMIZOTQIMMJUFR-IYSWYEEDSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@@H]1COC(=O)NO1 259444594 573422531 /nfs/dbraw/zinc/42/25/31/573422531.db2.gz UYMAPPWPBZTWNE-GSVOUGTGSA-N 0 0 117.104 0.046 10 0 ACAERN COC(=O)[C@](C)(O)c1nccs1 83144108 573422552 /nfs/dbraw/zinc/42/25/52/573422552.db2.gz ULTCAECENDKUDU-SSDOTTSWSA-N 0 0 187.220 0.524 10 0 ACAERN C[C@@H]1c2c(nn(C)c2N)CN1C 107222219 573422586 /nfs/dbraw/zinc/42/25/86/573422586.db2.gz LPKZJODBFAIEND-RXMQYKEDSA-N 0 0 166.228 0.509 10 0 ACAERN CSCC(=O)N(C)C(C)(C)CO 133640960 573422590 /nfs/dbraw/zinc/42/25/90/573422590.db2.gz HHTZAEAJSUUMOM-UHFFFAOYSA-N 0 0 191.296 0.579 10 0 ACAERN C[C@@H]1c2nn(C)c(N)c2CN1C 107222229 573422608 /nfs/dbraw/zinc/42/26/08/573422608.db2.gz HWHYVIKELAJYQO-RXMQYKEDSA-N 0 0 166.228 0.509 10 0 ACAERN O=CN1CCN(C(=O)C2CCC2)CC1 74923138 573422609 /nfs/dbraw/zinc/42/26/09/573422609.db2.gz SVKCMUPXGABOMZ-UHFFFAOYSA-N 0 0 196.250 0.087 10 0 ACAERN COc1nn(C)c2c1CN[C@@H]2C 107222494 573422614 /nfs/dbraw/zinc/42/26/14/573422614.db2.gz NVQVIYAEWHHMKO-RXMQYKEDSA-N 0 0 167.212 0.593 10 0 ACAERN CSc1nc2c(=O)n(C)cnc2[nH]1 238390898 573422621 /nfs/dbraw/zinc/42/26/21/573422621.db2.gz UUCRVXVHQDIJGG-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN C[C@@H](CO)[N@H+](C)C[C@@H](C)C(=O)[O-] 124331216 573422633 /nfs/dbraw/zinc/42/26/33/573422633.db2.gz FMRWPIKGDRXOIP-RQJHMYQMSA-N 0 0 175.228 0.020 10 0 ACAERN COc1nn(C)c2c1[C@@H](C)NC2 107222489 573422639 /nfs/dbraw/zinc/42/26/39/573422639.db2.gz YBJAXOFBVVZBJU-RXMQYKEDSA-N 0 0 167.212 0.593 10 0 ACAERN COC(=O)[C@H](O)c1ccoc1 83137532 573422670 /nfs/dbraw/zinc/42/26/70/573422670.db2.gz JBHHNHNVZGJZOK-ZCFIWIBFSA-N 0 0 156.137 0.486 10 0 ACAERN CN(C)C(=S)SCCCO 118725851 573422676 /nfs/dbraw/zinc/42/26/76/573422676.db2.gz FVOSRYQGZOXFKX-UHFFFAOYSA-N 0 0 179.310 0.949 10 0 ACAERN C[C@H]1CCn2cnc(CO)c2C1 258025652 573422721 /nfs/dbraw/zinc/42/27/21/573422721.db2.gz AMPALGILWYSEDW-ZETCQYMHSA-N 0 0 166.224 0.958 10 0 ACAERN COC(=O)[C@@](C)(N)c1nccs1 83143701 573422748 /nfs/dbraw/zinc/42/27/48/573422748.db2.gz GNRXUIXMGOFRGW-ZETCQYMHSA-N 0 0 186.236 0.490 10 0 ACAERN COCCCCCON 258027934 573426236 /nfs/dbraw/zinc/42/62/36/573426236.db2.gz SBVKHTLWLDTNCY-UHFFFAOYSA-N 0 0 133.191 0.693 10 0 ACAERN CON(C)C(=O)c1nccn1C 118717575 573422887 /nfs/dbraw/zinc/42/28/87/573422887.db2.gz XAZMSVNEIJLATB-UHFFFAOYSA-N 0 0 169.184 0.054 10 0 ACAERN CCn1nc2c(c1C=O)CCN(C)C2 257810867 573422896 /nfs/dbraw/zinc/42/28/96/573422896.db2.gz ATYPFLOKNJYONV-UHFFFAOYSA-N 0 0 193.250 0.703 10 0 ACAERN C[C@@H]1c2ncnc(N)c2CN1C 107221427 573422960 /nfs/dbraw/zinc/42/29/60/573422960.db2.gz DDLJOOUYUJWSHQ-RXMQYKEDSA-N 0 0 164.212 0.565 10 0 ACAERN OCc1c(F)c(O)cc(O)c1F 258024448 573422993 /nfs/dbraw/zinc/42/29/93/573422993.db2.gz OKCAZPOIJCFMSZ-UHFFFAOYSA-N 0 0 176.118 0.868 10 0 ACAERN CCOC(=O)Cc1nnc(C)n1C 86436452 573422997 /nfs/dbraw/zinc/42/29/97/573422997.db2.gz IPKHFMDDJOSKHG-UHFFFAOYSA-N 0 0 183.211 0.229 10 0 ACAERN C[C@@H]1CO[C@@](C)(CO)C1 642832270 573423012 /nfs/dbraw/zinc/42/30/12/573423012.db2.gz MHYQJTNMPRSRPA-NKWVEPMBSA-N 0 0 130.187 0.794 10 0 ACAERN CC(CO)(CO)CNn1cccc1 133708465 573423083 /nfs/dbraw/zinc/42/30/83/573423083.db2.gz CQAUCDKGXSNBDQ-UHFFFAOYSA-N 0 0 184.239 0.023 10 0 ACAERN CC1=NN(C)C(=S)NC(=O)[C@H]1C 238391736 573425468 /nfs/dbraw/zinc/42/54/68/573425468.db2.gz MHERUEGHMDYOEU-BYPYZUCNSA-N 0 0 185.252 0.345 10 0 ACAERN C[C@H](CNC(=O)CCCO)C1CC1 133794226 573426239 /nfs/dbraw/zinc/42/62/39/573426239.db2.gz ULUDVOQQPYFOCL-MRVPVSSYSA-N 0 0 185.267 0.921 10 0 ACAERN O=C1OC2(CCC2)CN1CCO 257811463 573426175 /nfs/dbraw/zinc/42/61/75/573426175.db2.gz BCFXAVXSUHROAV-UHFFFAOYSA-N 0 0 171.196 0.354 10 0 ACAERN COc1c2c(nn1C)CN[C@@H]2C 107222469 573426197 /nfs/dbraw/zinc/42/61/97/573426197.db2.gz AJWIEPXTARTJIL-RXMQYKEDSA-N 0 0 167.212 0.593 10 0 ACAERN Nc1nnc([C@H]2CSCCN2)o1 257811642 573426208 /nfs/dbraw/zinc/42/62/08/573426208.db2.gz BFYDBHZZLWYAMR-SCSAIBSYSA-N 0 0 186.240 0.029 10 0 ACAERN CO[C@H](C(N)=O)[Si](C)(C)C 238391722 573426214 /nfs/dbraw/zinc/42/62/14/573426214.db2.gz OGZTVIKLAYQQDV-LURJTMIESA-N 0 0 161.277 0.364 10 0 ACAERN NC(=O)c1cc(NC=O)ccc1F 83145125 573426225 /nfs/dbraw/zinc/42/62/25/573426225.db2.gz BPZYNUUKQNURSQ-UHFFFAOYSA-N 0 0 182.154 0.493 10 0 ACAERN C[C@H](O)CCc1ccn(C)n1 124333303 573426245 /nfs/dbraw/zinc/42/62/45/573426245.db2.gz QKHQOMZVDNQCNL-ZETCQYMHSA-N 0 0 154.213 0.734 10 0 ACAERN CN(O)CC[C@@H]1CCS(=O)(=O)C1 257811604 573426111 /nfs/dbraw/zinc/42/61/11/573426111.db2.gz BIDDZINVOQZULA-SSDOTTSWSA-N 0 0 193.268 0.132 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](C2CCC2)[NH2+]1 258495684 573426115 /nfs/dbraw/zinc/42/61/15/573426115.db2.gz KOKYUDYWTCKEQS-RQJHMYQMSA-N 0 0 155.197 0.602 10 0 ACAERN C[C@@H]1C(=O)C[C@H](O)C1(C)C 238391027 573426119 /nfs/dbraw/zinc/42/61/19/573426119.db2.gz WMIZOTQIMMJUFR-VDTYLAMSSA-N 0 0 142.198 0.982 10 0 ACAERN CN(O)CC[C@H]1CCS(=O)(=O)C1 257811605 573426127 /nfs/dbraw/zinc/42/61/27/573426127.db2.gz BIDDZINVOQZULA-ZETCQYMHSA-N 0 0 193.268 0.132 10 0 ACAERN CCC[C@]1(C(=O)OC)COCCN1 257810930 573425363 /nfs/dbraw/zinc/42/53/63/573425363.db2.gz ASFXNPVPWBSKII-SECBINFHSA-N 0 0 187.239 0.318 10 0 ACAERN C[C@H]1CCCN[C@H]1c1nc(N)n(C)n1 235597994 573425384 /nfs/dbraw/zinc/42/53/84/573425384.db2.gz YLMFWYQAEYPFHE-NKWVEPMBSA-N 0 0 195.270 0.458 10 0 ACAERN Cc1nc(N)c2c(n1)[C@H](C)NC2 107221401 573425391 /nfs/dbraw/zinc/42/53/91/573425391.db2.gz BHXPXLFZKHWBBH-BYPYZUCNSA-N 0 0 164.212 0.531 10 0 ACAERN Nc1ncnc(C2CCC2)n1 83137426 573425403 /nfs/dbraw/zinc/42/54/03/573425403.db2.gz QRFKLOZIFJLLIE-UHFFFAOYSA-N 0 0 150.185 0.721 10 0 ACAERN C[C@@]1(c2nccs2)NCCNC1=O 83144125 573425407 /nfs/dbraw/zinc/42/54/07/573425407.db2.gz NSKVFIYTVYIVCK-MRVPVSSYSA-N 0 0 197.263 0.078 10 0 ACAERN C[C@@H]1C[N@H+](C)CC[C@@H]1C(=O)[O-] 107220686 573425432 /nfs/dbraw/zinc/42/54/32/573425432.db2.gz GGBXHUUQHSSEMO-RQJHMYQMSA-N 0 0 157.213 0.659 10 0 ACAERN COC(=O)[C@@H](CO)N1CCCCC1 257811411 573425434 /nfs/dbraw/zinc/42/54/34/573425434.db2.gz BAHSIOMQFFEPTM-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@@H](O)CCc1ccn(C)n1 124333519 573425441 /nfs/dbraw/zinc/42/54/41/573425441.db2.gz QKHQOMZVDNQCNL-SSDOTTSWSA-N 0 0 154.213 0.734 10 0 ACAERN Cc1nnc(NC(=O)CC[C@H](C)O)o1 235597940 573425495 /nfs/dbraw/zinc/42/54/95/573425495.db2.gz QJSWTPPHWRAWOT-YFKPBYRVSA-N 0 0 199.210 0.478 10 0 ACAERN C[N@@H+]1Cc2[n-]n(C3CC3)c(=O)c2C1 257811640 573425503 /nfs/dbraw/zinc/42/55/03/573425503.db2.gz BFVZQRWZRQDWOM-UHFFFAOYSA-N 0 0 179.223 0.869 10 0 ACAERN COC(=O)[C@@]1(C(N)=O)CCCC[C@@H]1C 238390413 573425504 /nfs/dbraw/zinc/42/55/04/573425504.db2.gz WDZXSIRETCIISH-XVKPBYJWSA-N 0 0 199.250 0.841 10 0 ACAERN CO[C@H](C(N)=O)c1cccc(O)c1 238391792 573425515 /nfs/dbraw/zinc/42/55/15/573425515.db2.gz ALMZDSNPQGQLRQ-QMMMGPOBSA-N 0 0 181.191 0.565 10 0 ACAERN C[C@]1(c2nccs2)CC(=O)N1 83144390 573425516 /nfs/dbraw/zinc/42/55/16/573425516.db2.gz CEMCUPLAWKLIMZ-SSDOTTSWSA-N 0 0 168.221 0.878 10 0 ACAERN O=C1Cc2ccc(O)cc2N1CCO 257811516 573425520 /nfs/dbraw/zinc/42/55/20/573425520.db2.gz BEIMNILQXKHVHP-UHFFFAOYSA-N 0 0 193.202 0.274 10 0 ACAERN C[C@@H]1c2c(N)ncnc2CN1C 107221420 573425524 /nfs/dbraw/zinc/42/55/24/573425524.db2.gz PFGWTNLFZZRDRF-RXMQYKEDSA-N 0 0 164.212 0.565 10 0 ACAERN CN1Cc2c(N)n[nH]c2C1(C)C 107222187 573425545 /nfs/dbraw/zinc/42/55/45/573425545.db2.gz DCPJPYKBYHVDSN-UHFFFAOYSA-N 0 0 166.228 0.672 10 0 ACAERN Cc1nc(N)c2c(n1)CN[C@@H]2C 107221396 573426136 /nfs/dbraw/zinc/42/61/36/573426136.db2.gz ABSJFDBNMBCTKA-SCSAIBSYSA-N 0 0 164.212 0.531 10 0 ACAERN C[C@@H]1OCC[C@@H]1COC(=O)[C@@H](C)O 308389650 573425560 /nfs/dbraw/zinc/42/55/60/573425560.db2.gz XJMAAZZGAAOJPH-GJMOJQLCSA-N 0 0 188.223 0.335 10 0 ACAERN CSc1ncc2c(n1)[C@H](O)OC2 238391418 573425591 /nfs/dbraw/zinc/42/55/91/573425591.db2.gz AULBGWLQYXVGER-ZCFIWIBFSA-N 0 0 184.220 0.720 10 0 ACAERN C[C@@H](O)C(=O)OC[C@H]1CCO[C@@H]1C 308389646 573425597 /nfs/dbraw/zinc/42/55/97/573425597.db2.gz XJMAAZZGAAOJPH-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN COC(=O)C[C@@H](C)[C@H]1CCCC(=O)N1 215547017 573425604 /nfs/dbraw/zinc/42/56/04/573425604.db2.gz FCWJXGVZHWQLNP-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN CC1(C)NCc2c(N)ncnc21 107221417 573425659 /nfs/dbraw/zinc/42/56/59/573425659.db2.gz ZJAIDBHKBCCDPP-UHFFFAOYSA-N 0 0 164.212 0.397 10 0 ACAERN COC(=O)[C@@]1([NH3+])CC[C@@H](OC)C1 83141807 573425671 /nfs/dbraw/zinc/42/56/71/573425671.db2.gz KSAGWRZKMIEFAD-HTRCEHHLSA-N 0 0 173.212 0.056 10 0 ACAERN C[C@@]1(c2nccs2)CC(=O)N1 83144391 573425682 /nfs/dbraw/zinc/42/56/82/573425682.db2.gz CEMCUPLAWKLIMZ-ZETCQYMHSA-N 0 0 168.221 0.878 10 0 ACAERN CCO[C@@H]1C[C@H]1COC(=O)[C@H](C)O 308389007 573425706 /nfs/dbraw/zinc/42/57/06/573425706.db2.gz YRZRFANWICMXOV-BIIVOSGPSA-N 0 0 188.223 0.335 10 0 ACAERN CCC(=O)[C@H](C)N1CCOCC1=O 86433320 573425724 /nfs/dbraw/zinc/42/57/24/573425724.db2.gz UMHAFGVGMGCVEM-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN CC(C)N1Cc2[nH]nc(N)c2C1 107222191 573426146 /nfs/dbraw/zinc/42/61/46/573426146.db2.gz NRQCGTRSQWFSAE-UHFFFAOYSA-N 0 0 166.228 0.716 10 0 ACAERN CCO[C@]1(C(=O)[O-])CC[N@H+](CC)C1 257811480 573425790 /nfs/dbraw/zinc/42/57/90/573425790.db2.gz BDKAQJYUUUPFSZ-SECBINFHSA-N 0 0 187.239 0.572 10 0 ACAERN Nc1n[nH]c2c1CN(C1CC1)C2 107221436 573425793 /nfs/dbraw/zinc/42/57/93/573425793.db2.gz XVNJRDWYZBUQOT-UHFFFAOYSA-N 0 0 164.212 0.470 10 0 ACAERN Nc1ccn(CC(=O)OCC2CC2)n1 50468793 573425802 /nfs/dbraw/zinc/42/58/02/573425802.db2.gz LDDRWZYQYMZYDA-UHFFFAOYSA-N 0 0 195.222 0.419 10 0 ACAERN O=C1CC[C@]2(CCOC2=O)C1 144112379 573425817 /nfs/dbraw/zinc/42/58/17/573425817.db2.gz SWYFUGHXZLQMGS-QMMMGPOBSA-N 0 0 154.165 0.673 10 0 ACAERN COC(=O)Cc1nc2cccnc2[nH]1 86436001 573425818 /nfs/dbraw/zinc/42/58/18/573425818.db2.gz UIIYXXWZGJABLR-UHFFFAOYSA-N 0 0 191.190 0.673 10 0 ACAERN Nc1nnc([C@@H]2CSCCN2)o1 257811641 573425830 /nfs/dbraw/zinc/42/58/30/573425830.db2.gz BFYDBHZZLWYAMR-BYPYZUCNSA-N 0 0 186.240 0.029 10 0 ACAERN COc1nc(N)c(N)cc1Cl 238391120 573425889 /nfs/dbraw/zinc/42/58/89/573425889.db2.gz SZRJKSUFIMAUPO-UHFFFAOYSA-N 0 0 173.603 0.908 10 0 ACAERN C[C@H](CNC(=O)OCCO)C1CC1 133795860 573425903 /nfs/dbraw/zinc/42/59/03/573425903.db2.gz RLRIYPIQANPSFT-SSDOTTSWSA-N 0 0 187.239 0.751 10 0 ACAERN COC(=O)[C@@]1(C(N)=O)CCCC[C@H]1C 238390427 573425914 /nfs/dbraw/zinc/42/59/14/573425914.db2.gz WDZXSIRETCIISH-XCBNKYQSSA-N 0 0 199.250 0.841 10 0 ACAERN COc1nc(N)cc(CF)n1 238391823 573425918 /nfs/dbraw/zinc/42/59/18/573425918.db2.gz LCSMXZBTFYMLDF-UHFFFAOYSA-N 0 0 157.148 0.537 10 0 ACAERN C[C@H]1CC[NH2+]CC[C@H]1C(=O)[O-] 107220653 573425921 /nfs/dbraw/zinc/42/59/21/573425921.db2.gz DTDNLRIGWGQSTB-NKWVEPMBSA-N 0 0 157.213 0.707 10 0 ACAERN C=CC(=O)N[C@H](C)N1C[C@@H](C)OC1=O 238390874 573425947 /nfs/dbraw/zinc/42/59/47/573425947.db2.gz LUWDFHJUQOHWID-RQJHMYQMSA-N 0 0 198.222 0.475 10 0 ACAERN O=C1CC[C@@]2(CCOC2=O)C1 144112177 573425976 /nfs/dbraw/zinc/42/59/76/573425976.db2.gz SWYFUGHXZLQMGS-MRVPVSSYSA-N 0 0 154.165 0.673 10 0 ACAERN COC[C@](C)(CO)[C@H](C)O 238390516 573425994 /nfs/dbraw/zinc/42/59/94/573425994.db2.gz TWAFGXJJIZAVBU-BQBZGAKWSA-N 0 0 148.202 0.012 10 0 ACAERN Nc1cc2sccn2n1 144123184 573426015 /nfs/dbraw/zinc/42/60/15/573426015.db2.gz COBVCVPEVKKSAL-UHFFFAOYSA-N 0 0 139.183 0.978 10 0 ACAERN COC[C@](C)(CO)C(C)=O 238390455 573426042 /nfs/dbraw/zinc/42/60/42/573426042.db2.gz ZTAMEGWSDYMNNQ-ZETCQYMHSA-N 0 0 146.186 0.220 10 0 ACAERN COC(=O)[C@@H]1CCC[C@H](NC(C)=O)C1 118812278 573426069 /nfs/dbraw/zinc/42/60/69/573426069.db2.gz VSCLBENVTQUOII-BDAKNGLRSA-N 0 0 199.250 0.854 10 0 ACAERN OCCCc1nc(CCO)cs1 258029189 573426081 /nfs/dbraw/zinc/42/60/81/573426081.db2.gz JWTPGLFQHUWWFB-UHFFFAOYSA-N 0 0 187.264 0.603 10 0 ACAERN NOCCc1ccccc1NC(N)=O 258027695 573426087 /nfs/dbraw/zinc/42/60/87/573426087.db2.gz ISGLXPBGSBOOPA-UHFFFAOYSA-N 0 0 195.222 0.610 10 0 ACAERN CSc1ncc2[nH]c(=O)[nH]c2n1 238391635 573426091 /nfs/dbraw/zinc/42/60/91/573426091.db2.gz MGIXORPPRQPGKE-UHFFFAOYSA-N 0 0 182.208 0.368 10 0 ACAERN Nc1ccc(C(=O)N2CC(O)C2)cc1 144152678 573426263 /nfs/dbraw/zinc/42/62/63/573426263.db2.gz MSXKZBUWLRLATL-UHFFFAOYSA-N 0 0 192.218 0.086 10 0 ACAERN CN(C=O)Cc1cnn(C)c1 83145640 573428898 /nfs/dbraw/zinc/42/88/98/573428898.db2.gz QUISOWAGBDKXRV-UHFFFAOYSA-N 0 0 153.185 0.008 10 0 ACAERN COC(=O)c1cc2ccnn2cc1N 238393527 573428899 /nfs/dbraw/zinc/42/88/99/573428899.db2.gz POUXUFXFPQKEAV-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN COC(=O)c1cc2cccn2[nH]c1=O 238393202 573428905 /nfs/dbraw/zinc/42/89/05/573428905.db2.gz NVPKMUNDCFVUAT-UHFFFAOYSA-N 0 0 192.174 0.414 10 0 ACAERN C=COCCOC[C@@H](C)O 238392205 573428915 /nfs/dbraw/zinc/42/89/15/573428915.db2.gz AJZSRRDUWDMHJZ-SSDOTTSWSA-N 0 0 146.186 0.544 10 0 ACAERN CC(C)[C@H]([NH3+])c1cc(=O)n(C)[n-]1 107224277 573428925 /nfs/dbraw/zinc/42/89/25/573428925.db2.gz JHROPFNALVXCHO-QMMMGPOBSA-N 0 0 169.228 0.369 10 0 ACAERN O=CNc1ccccc1-n1cncn1 83145141 573428939 /nfs/dbraw/zinc/42/89/39/573428939.db2.gz PFKIEVLCIWAGRW-UHFFFAOYSA-N 0 0 188.190 0.836 10 0 ACAERN CS(=O)(=O)c1ccc2cc[nH]c2n1 238393506 573428940 /nfs/dbraw/zinc/42/89/40/573428940.db2.gz MYKNEIDUBLIKIS-UHFFFAOYSA-N 0 0 196.231 0.966 10 0 ACAERN CSc1ncnc2c1OCC(=O)N2 238392625 573428953 /nfs/dbraw/zinc/42/89/53/573428953.db2.gz XJUWDGVUYMKKGE-UHFFFAOYSA-N 0 0 197.219 0.529 10 0 ACAERN CN(C=O)Cc1nccn1C 83145577 573427880 /nfs/dbraw/zinc/42/78/80/573427880.db2.gz OMBIONORMKJPIV-UHFFFAOYSA-N 0 0 153.185 0.008 10 0 ACAERN CN1C(=O)CCN1CC(C)(C)CO 257811672 573427890 /nfs/dbraw/zinc/42/78/90/573427890.db2.gz BGZPFNPXSHVRFQ-UHFFFAOYSA-N 0 0 186.255 0.084 10 0 ACAERN O=C(NC1CC=CC1)OCCO 133799845 573427917 /nfs/dbraw/zinc/42/79/17/573427917.db2.gz PKDZXDPBPZIPNH-UHFFFAOYSA-N 0 0 171.196 0.424 10 0 ACAERN COc1nc(N)nc(OC)c1C1CC1 238392727 573427918 /nfs/dbraw/zinc/42/79/18/573427918.db2.gz VRRRJZZLOQHPFV-UHFFFAOYSA-N 0 0 195.222 0.953 10 0 ACAERN C[C@@H]1COC[C@]12CCC(=O)O2 687954043 573427979 /nfs/dbraw/zinc/42/79/79/573427979.db2.gz OKFWWEHZRNRSDX-HTRCEHHLSA-N 0 0 156.181 0.729 10 0 ACAERN COc1nccc(N(C)C)c1NC=O 83145187 573427996 /nfs/dbraw/zinc/42/79/96/573427996.db2.gz SOYPUMLVRQKYOL-UHFFFAOYSA-N 0 0 195.222 0.725 10 0 ACAERN CCN1C(=O)CCCN1C[C@H](C)O 257811646 573428001 /nfs/dbraw/zinc/42/80/01/573428001.db2.gz BGHLHVHWURPFGQ-QMMMGPOBSA-N 0 0 186.255 0.227 10 0 ACAERN NC(=O)Nc1ccc(NC=O)cc1 83145431 573428978 /nfs/dbraw/zinc/42/89/78/573428978.db2.gz FTMOBJJNWMCXGY-UHFFFAOYSA-N 0 0 179.179 0.746 10 0 ACAERN CS[C@H](CCO)C(C)=O 238393325 573428013 /nfs/dbraw/zinc/42/80/13/573428013.db2.gz QTUDSOZUSWZBAL-ZCFIWIBFSA-N 0 0 148.227 0.689 10 0 ACAERN O=CNc1ccc2[nH]c(=O)[nH]c2c1 83145776 573428027 /nfs/dbraw/zinc/42/80/27/573428027.db2.gz KAMCQMRZNGNSJA-UHFFFAOYSA-N 0 0 177.163 0.425 10 0 ACAERN COc1cc(O)c(N)c(O)c1N 238392192 573428034 /nfs/dbraw/zinc/42/80/34/573428034.db2.gz TUUHUHPBFINGNJ-UHFFFAOYSA-N 0 0 170.168 0.271 10 0 ACAERN COC(=O)Cc1nc2cc[nH]cc-2n1 86436011 573428041 /nfs/dbraw/zinc/42/80/41/573428041.db2.gz OWFSMNMDYRYQRS-UHFFFAOYSA-N 0 0 191.190 0.673 10 0 ACAERN CCNC(=O)c1ccccc1CO 144167159 573428059 /nfs/dbraw/zinc/42/80/59/573428059.db2.gz HRGPZZNWFOIUCU-UHFFFAOYSA-N 0 0 179.219 0.929 10 0 ACAERN C[C@H](NCC(N)=O)c1ccc(F)cn1 133773223 573428062 /nfs/dbraw/zinc/42/80/62/573428062.db2.gz YDDOETMHFQESCS-LURJTMIESA-N 0 0 197.213 0.357 10 0 ACAERN Nc1cccn2nc(CCCO)nc12 258028244 573428068 /nfs/dbraw/zinc/42/80/68/573428068.db2.gz RNCWRLMQFIXSMH-UHFFFAOYSA-N 0 0 192.222 0.236 10 0 ACAERN COC(=O)[C@@]1(C)C[NH2+]CC[C@H]1F 238392789 573428076 /nfs/dbraw/zinc/42/80/76/573428076.db2.gz FFTILMUNKMBKDM-SVRRBLITSA-N 0 0 175.203 0.497 10 0 ACAERN O=CN[C@H]1CCC[C@@H]1n1ccnc1 83145346 573428084 /nfs/dbraw/zinc/42/80/84/573428084.db2.gz WAAVUDMMYBONJG-IUCAKERBSA-N 0 0 179.223 0.723 10 0 ACAERN CN1CCc2oc(CN)nc2C1 107222671 573428089 /nfs/dbraw/zinc/42/80/89/573428089.db2.gz CHVRYPUTKILLJY-UHFFFAOYSA-N 0 0 167.212 0.121 10 0 ACAERN CC(C)COC(=O)Cn1ccc(N)n1 50468852 573428094 /nfs/dbraw/zinc/42/80/94/573428094.db2.gz KXMATYLQIQJZGH-UHFFFAOYSA-N 0 0 197.238 0.665 10 0 ACAERN CN(C=O)CC(=O)Nc1ccccc1 83145081 573428118 /nfs/dbraw/zinc/42/81/18/573428118.db2.gz KOTJTTBOSIMBPM-UHFFFAOYSA-N 0 0 192.218 0.713 10 0 ACAERN COC(=O)[C@@]1(C)C[C@@]1(C)C(N)=O 238393330 573428127 /nfs/dbraw/zinc/42/81/27/573428127.db2.gz JAYSOAJJLYXMNV-JGVFFNPUSA-N 0 0 171.196 0.061 10 0 ACAERN Cc1cnc([C@@H](C)O)n1C 238393598 573428149 /nfs/dbraw/zinc/42/81/49/573428149.db2.gz ASJKAUFOIZXCBM-ZCFIWIBFSA-N 0 0 140.186 0.782 10 0 ACAERN C[C@@H](O)CCC(=O)NC1CC=CC1 133797131 573428150 /nfs/dbraw/zinc/42/81/50/573428150.db2.gz AACUVJJPVCQCHB-MRVPVSSYSA-N 0 0 183.251 0.982 10 0 ACAERN CC[C@@H]1CO[C@H](C)CN1C=O 83145743 573428156 /nfs/dbraw/zinc/42/81/56/573428156.db2.gz MTZJKKZWNIWYFO-HTQZYQBOSA-N 0 0 157.213 0.642 10 0 ACAERN CCC(=O)NC1CCN(C=O)CC1 83145392 573428167 /nfs/dbraw/zinc/42/81/67/573428167.db2.gz VXEFVQKQVLCGLU-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](C2CCC2)[NH2+]1 258495662 573428171 /nfs/dbraw/zinc/42/81/71/573428171.db2.gz KOKYUDYWTCKEQS-BQBZGAKWSA-N 0 0 155.197 0.602 10 0 ACAERN O=CNc1ccccc1-n1ccnn1 83145174 573428178 /nfs/dbraw/zinc/42/81/78/573428178.db2.gz 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/nfs/dbraw/zinc/43/37/69/573433769.db2.gz AURWYXNTEZHOTA-QMMMGPOBSA-N 0 0 183.251 0.818 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@@H]1CCCO1 83152296 573433771 /nfs/dbraw/zinc/43/37/71/573433771.db2.gz AEEITXXNAAFUCK-XPUUQOCRSA-N 0 0 185.223 0.259 10 0 ACAERN COC(=O)[C@@](N)(C1CC1)[C@H](C)F 257812031 573433778 /nfs/dbraw/zinc/43/37/78/573433778.db2.gz BKKRFCYVVANXJT-XNCJUZBTSA-N 0 0 175.203 0.625 10 0 ACAERN CCC[C@@H](COC)NC=O 83146276 573433790 /nfs/dbraw/zinc/43/37/90/573433790.db2.gz PAMXRHYPPYIIFC-ZETCQYMHSA-N 0 0 145.202 0.548 10 0 ACAERN CC(=O)CNC(=O)[C@H]1CCCS1 83152021 573433798 /nfs/dbraw/zinc/43/37/98/573433798.db2.gz WMCADRABTDOGCQ-SSDOTTSWSA-N 0 0 187.264 0.587 10 0 ACAERN CC(=O)CNC(=O)c1ccncc1 83151722 573433823 /nfs/dbraw/zinc/43/38/23/573433823.db2.gz GQUOIJGGDBURRP-UHFFFAOYSA-N 0 0 178.191 0.400 10 0 ACAERN C[C@H](CO)C[C@H]1CCCC(=O)N1 215205526 573433855 /nfs/dbraw/zinc/43/38/55/573433855.db2.gz ARDPXKFIXIJDLR-JGVFFNPUSA-N 0 0 171.240 0.674 10 0 ACAERN COC(=O)[C@@](N)(C1CC1)[C@@H](C)F 257812032 573433870 /nfs/dbraw/zinc/43/38/70/573433870.db2.gz BKKRFCYVVANXJT-XRGYYRRGSA-N 0 0 175.203 0.625 10 0 ACAERN CC(C)CONCC[C@H](C)O 133726170 573433871 /nfs/dbraw/zinc/43/38/71/573433871.db2.gz NKAWDIWFGZWUBQ-QMMMGPOBSA-N 0 0 161.245 0.935 10 0 ACAERN CC(C)[C@@H](CO)[C@@H]1CCC(=O)NC1 215210228 573433904 /nfs/dbraw/zinc/43/39/04/573433904.db2.gz WTYFEOFSAZTYBW-RKDXNWHRSA-N 0 0 185.267 0.777 10 0 ACAERN Cc1ncc(CNC=O)s1 83146063 573433911 /nfs/dbraw/zinc/43/39/11/573433911.db2.gz HQMSTKFOZLSEKJ-UHFFFAOYSA-N 0 0 156.210 0.698 10 0 ACAERN C[C@@H](O)c1nonc1[C@@H](C)O 238393993 573433912 /nfs/dbraw/zinc/43/39/12/573433912.db2.gz GHPNBMWNWSCRNE-QWWZWVQMSA-N 0 0 158.157 0.176 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccncc1 83152045 573433925 /nfs/dbraw/zinc/43/39/25/573433925.db2.gz MJGFVZLACMFEKB-ZETCQYMHSA-N 0 0 192.218 0.789 10 0 ACAERN COC(=O)[C@@H](F)C[C@@H]1CCOC1 257812034 573433937 /nfs/dbraw/zinc/43/39/37/573433937.db2.gz BKLKOTXGZTYWLP-BQBZGAKWSA-N 0 0 176.187 0.924 10 0 ACAERN O=CN[C@@H]1COc2ccccc21 83145992 573433947 /nfs/dbraw/zinc/43/39/47/573433947.db2.gz KXEISLPTMSBHFN-MRVPVSSYSA-N 0 0 163.176 0.866 10 0 ACAERN CCCN1C(=O)OC[C@@H]1CO 118882401 573433952 /nfs/dbraw/zinc/43/39/52/573433952.db2.gz PUCJGYCRFQLQEH-LURJTMIESA-N 0 0 159.185 0.210 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1ccco1 83152280 573433960 /nfs/dbraw/zinc/43/39/60/573433960.db2.gz QMAYVPSNZIMCMD-ZCFIWIBFSA-N 0 0 181.191 0.987 10 0 ACAERN C[C@@H](O)c1nnnn1-c1ccccc1 238393956 573433964 /nfs/dbraw/zinc/43/39/64/573433964.db2.gz LOZWBXCJZUUQLZ-SSDOTTSWSA-N 0 0 190.206 0.716 10 0 ACAERN CO[C@H](C)OCCC(C)=O 238394089 573433974 /nfs/dbraw/zinc/43/39/74/573433974.db2.gz DERUJYLWPQAXPY-ZETCQYMHSA-N 0 0 146.186 0.975 10 0 ACAERN CC[C@@](C)(NC=O)C(N)=S 83146386 573434015 /nfs/dbraw/zinc/43/40/15/573434015.db2.gz OMBTWMQDNMKAEW-ZCFIWIBFSA-N 0 0 160.242 0.187 10 0 ACAERN C[C@@H](CO)C[C@H]1CCCC(=O)N1 215205574 573434023 /nfs/dbraw/zinc/43/40/23/573434023.db2.gz ARDPXKFIXIJDLR-HTQZYQBOSA-N 0 0 171.240 0.674 10 0 ACAERN COc1ccc(CO)c(N)c1O 238394586 573434052 /nfs/dbraw/zinc/43/40/52/573434052.db2.gz QLQVEIAQOGKYID-UHFFFAOYSA-N 0 0 169.180 0.475 10 0 ACAERN O=S1(=O)CC[C@@H](C[C@H](F)CO)C1 257813358 573443016 /nfs/dbraw/zinc/44/30/16/573443016.db2.gz CEAKDJIPGAFTRN-BQBZGAKWSA-N 0 0 196.243 0.142 10 0 ACAERN CSC[C@H](C)CNC=O 83145972 573434971 /nfs/dbraw/zinc/43/49/71/573434971.db2.gz SNUIAJIYGPKLTA-ZCFIWIBFSA-N 0 0 147.243 0.732 10 0 ACAERN O=C1CCSCC2(CC2)N1 258030885 573435010 /nfs/dbraw/zinc/43/50/10/573435010.db2.gz OZNOBEUTKPJJIB-UHFFFAOYSA-N 0 0 157.238 0.772 10 0 ACAERN CC(=O)c1nsnc1[C@@H](C)O 238394033 573435013 /nfs/dbraw/zinc/43/50/13/573435013.db2.gz NTZKALAUCRMGPQ-GSVOUGTGSA-N 0 0 172.209 0.794 10 0 ACAERN CCOCCN(C=O)CC 83145925 573435015 /nfs/dbraw/zinc/43/50/15/573435015.db2.gz SKLGEALLOYKDGU-UHFFFAOYSA-N 0 0 145.202 0.501 10 0 ACAERN CC[C@@H]1[NH2+]Cc2c1[n-]n(C)c2=O 107222894 573435018 /nfs/dbraw/zinc/43/50/18/573435018.db2.gz NUUVARWJIOCAHX-LURJTMIESA-N 0 0 167.212 0.268 10 0 ACAERN CC(C)CONCC[C@@H](C)O 133725995 573435020 /nfs/dbraw/zinc/43/50/20/573435020.db2.gz NKAWDIWFGZWUBQ-MRVPVSSYSA-N 0 0 161.245 0.935 10 0 ACAERN COC(=O)[C@](C)(N)C(C)(F)F 258652437 573435027 /nfs/dbraw/zinc/43/50/27/573435027.db2.gz ZRSOPJHMDKMRLT-YFKPBYRVSA-N 0 0 167.155 0.532 10 0 ACAERN CC(=O)CNC(=O)C1CC1 83151982 573435029 /nfs/dbraw/zinc/43/50/29/573435029.db2.gz MHJFQPJGCLLGEE-UHFFFAOYSA-N 0 0 141.170 0.102 10 0 ACAERN O=C1CCC[C@H](C2(CO)CCC2)N1 215207902 573435030 /nfs/dbraw/zinc/43/50/30/573435030.db2.gz AURWYXNTEZHOTA-MRVPVSSYSA-N 0 0 183.251 0.818 10 0 ACAERN [NH3+]C1(c2nc3c(c(=O)[nH]2)CCC3)CC1 257811903 573435033 /nfs/dbraw/zinc/43/50/33/573435033.db2.gz BMOUVYPPNWSKDB-UHFFFAOYSA-N 0 0 191.234 0.619 10 0 ACAERN CO[C@@H]1CC(=O)[C@H](C)O1 238394960 573435044 /nfs/dbraw/zinc/43/50/44/573435044.db2.gz RKSRNRRMMATPIR-NJGYIYPDSA-N 0 0 130.143 0.337 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C1CCC1 83152145 573435072 /nfs/dbraw/zinc/43/50/72/573435072.db2.gz BZGXZMNGNPUEHK-LURJTMIESA-N 0 0 169.224 0.880 10 0 ACAERN C[C@@H]1OCC[C@H](CO)O1 144275140 573435078 /nfs/dbraw/zinc/43/50/78/573435078.db2.gz OLNSVYDPTKSVGQ-PHDIDXHHSA-N 0 0 132.159 0.130 10 0 ACAERN Cc1nccc(CNC=O)n1 83146001 573435080 /nfs/dbraw/zinc/43/50/80/573435080.db2.gz IZOCMRWHRZCTMU-UHFFFAOYSA-N 0 0 151.169 0.031 10 0 ACAERN CC(=O)[C@H](C)c1cc(=O)[nH]n1C 107223260 573435083 /nfs/dbraw/zinc/43/50/83/573435083.db2.gz UPYUWUJNWZXRSP-YFKPBYRVSA-N 0 0 168.196 0.406 10 0 ACAERN CN(C=O)C[C@@H]1CCCOC1 83145944 573435106 /nfs/dbraw/zinc/43/51/06/573435106.db2.gz CNAZFHPZTIDMSF-QMMMGPOBSA-N 0 0 157.213 0.501 10 0 ACAERN C[C@@H]1CN(C=O)CCCO1 83146109 573435115 /nfs/dbraw/zinc/43/51/15/573435115.db2.gz CJFPKDCVQKGPMG-SSDOTTSWSA-N 0 0 143.186 0.254 10 0 ACAERN COC(=O)c1cc2nc(C)ccn2n1 238394865 573435116 /nfs/dbraw/zinc/43/51/16/573435116.db2.gz BEEGXUIDSVFZND-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN C[C@H](CO)C[C@@H]1CCCC(=O)N1 215205432 573435118 /nfs/dbraw/zinc/43/51/18/573435118.db2.gz ARDPXKFIXIJDLR-YUMQZZPRSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@H](CCO)[C@@H]1CCC(=O)NC1 215206115 573435146 /nfs/dbraw/zinc/43/51/46/573435146.db2.gz FSNOZVPREWJBRE-HTQZYQBOSA-N 0 0 171.240 0.531 10 0 ACAERN C[C@@H]1CNC(=O)[C@@H]1C1(C)OCCO1 238394393 573435176 /nfs/dbraw/zinc/43/51/76/573435176.db2.gz XCBFJFVVJHWAEB-RNFRBKRXSA-N 0 0 185.223 0.132 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]1CO 144200098 573435193 /nfs/dbraw/zinc/43/51/93/573435193.db2.gz AWTCKOMCXOIBIS-WDSKDSINSA-N 0 0 128.171 0.594 10 0 ACAERN C[C@@H](CCO)[C@H]1CCNC(=O)C1 215206572 573435203 /nfs/dbraw/zinc/43/52/03/573435203.db2.gz PFECZYMWXRUJJL-YUMQZZPRSA-N 0 0 171.240 0.531 10 0 ACAERN O=C([O-])CC12CC[NH+](CC1)CC2 118864977 573435206 /nfs/dbraw/zinc/43/52/06/573435206.db2.gz WZUGQKYSSXGMAH-UHFFFAOYSA-N 0 0 169.224 0.947 10 0 ACAERN COC(=O)c1ccc(O)c(C(C)=O)n1 238394858 573435217 /nfs/dbraw/zinc/43/52/17/573435217.db2.gz VEJXHQXQYALIAH-UHFFFAOYSA-N 0 0 195.174 0.776 10 0 ACAERN CCc1ncc(N)cc1N 144268681 573435223 /nfs/dbraw/zinc/43/52/23/573435223.db2.gz RJZYUZCGWUYLSF-UHFFFAOYSA-N 0 0 137.186 0.808 10 0 ACAERN O=C1NCCC[C@H]1C1(CO)CCC1 215208675 573435227 /nfs/dbraw/zinc/43/52/27/573435227.db2.gz MZUFCOVNMNSAPU-MRVPVSSYSA-N 0 0 183.251 0.675 10 0 ACAERN C[C@H]1OCC[C@H](CO)O1 144275324 573435229 /nfs/dbraw/zinc/43/52/29/573435229.db2.gz OLNSVYDPTKSVGQ-NTSWFWBYSA-N 0 0 132.159 0.130 10 0 ACAERN CC(C)[C@H](CO)[C@@H]1CCCC(=O)N1 215210067 573435232 /nfs/dbraw/zinc/43/52/32/573435232.db2.gz SOTJSNSHWYGQPF-IUCAKERBSA-N 0 0 185.267 0.920 10 0 ACAERN CO[C@H]1C=CC2=N[C@@H](C)C(=O)NC2=C1 238393735 573435233 /nfs/dbraw/zinc/43/52/33/573435233.db2.gz JNLXGWPJHOILCQ-BQBZGAKWSA-N 0 0 192.218 0.414 10 0 ACAERN C[C@@H]1CNC(=O)[C@@H](C)CS1 238394318 573435235 /nfs/dbraw/zinc/43/52/35/573435235.db2.gz VBALKOVGGDUINE-NTSWFWBYSA-N 0 0 159.254 0.874 10 0 ACAERN O=C1C[C@@H](C2(CO)CCC2)CCN1 215208557 573435236 /nfs/dbraw/zinc/43/52/36/573435236.db2.gz BCMLCTNHULLTLT-QMMMGPOBSA-N 0 0 183.251 0.675 10 0 ACAERN CCC(=O)[C@H](C)NC(N)=O 83153135 573436156 /nfs/dbraw/zinc/43/61/56/573436156.db2.gz ZVTYUYODQDIFKG-BYPYZUCNSA-N 0 0 144.174 0.022 10 0 ACAERN C[C@H](CO)C[C@H]1CCC(=O)NC1 215205953 573435250 /nfs/dbraw/zinc/43/52/50/573435250.db2.gz AEZSVPFRVPDTMJ-JGVFFNPUSA-N 0 0 171.240 0.531 10 0 ACAERN CCC(=O)CN1C(=O)CC(C)CC1=O 86456612 573435251 /nfs/dbraw/zinc/43/52/51/573435251.db2.gz UBRPOXPYNJEHKQ-UHFFFAOYSA-N 0 0 197.234 0.751 10 0 ACAERN CC12COC(C3([NH3+])CC3)(OC1)OC2 259449118 573435257 /nfs/dbraw/zinc/43/52/57/573435257.db2.gz KHVWESCDLGAHBF-UHFFFAOYSA-N 0 0 185.223 0.215 10 0 ACAERN COCc1n[nH]cc1[C@H](C)O 238394928 573435281 /nfs/dbraw/zinc/43/52/81/573435281.db2.gz WEFGJXJVOFDHMG-YFKPBYRVSA-N 0 0 156.185 0.609 10 0 ACAERN Nc1nnnn1-c1cc(F)cc(F)c1 86456705 573435283 /nfs/dbraw/zinc/43/52/83/573435283.db2.gz UAUPCXQGQZZSBA-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN CC[C@@H](CNc1nccc(N)n1)OC 308582714 573435314 /nfs/dbraw/zinc/43/53/14/573435314.db2.gz QEIQHAGZBCWXMN-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN CC(C)[C@H](CO)[C@H]1CCCC(=O)N1 215210163 573435331 /nfs/dbraw/zinc/43/53/31/573435331.db2.gz SOTJSNSHWYGQPF-DTWKUNHWSA-N 0 0 185.267 0.920 10 0 ACAERN COC(=O)/C=C1\CSCCCN1 258030960 573435353 /nfs/dbraw/zinc/43/53/53/573435353.db2.gz PARKDEUGMKVNMC-FNORWQNLSA-N 0 0 187.264 0.770 10 0 ACAERN OCCc1nnn(C2CCCC2)n1 258653007 573435372 /nfs/dbraw/zinc/43/53/72/573435372.db2.gz SZKLOKIHGCINLY-UHFFFAOYSA-N 0 0 182.227 0.323 10 0 ACAERN C[C@H](CO)C[C@@H]1CCNC(=O)C1 215206279 573435391 /nfs/dbraw/zinc/43/53/91/573435391.db2.gz DBIXKKPZVVDTBZ-YUMQZZPRSA-N 0 0 171.240 0.531 10 0 ACAERN Nc1nnnn1-c1ccc(F)cc1F 86456697 573435404 /nfs/dbraw/zinc/43/54/04/573435404.db2.gz TXXCLJNZEBVZAB-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN CO[C@@H]1CC(=O)C(C)(C)O1 238394261 573435415 /nfs/dbraw/zinc/43/54/15/573435415.db2.gz GZQGFBFORBUQBF-LURJTMIESA-N 0 0 144.170 0.727 10 0 ACAERN CCN1CCC[C@H]([NH2+]CC(=O)[O-])C1 258655620 573436165 /nfs/dbraw/zinc/43/61/65/573436165.db2.gz UCVZWQVIZDBTNN-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN CC[C@H](O)CN1C(=O)CC(C)CC1=O 86456617 573435451 /nfs/dbraw/zinc/43/54/51/573435451.db2.gz XLWNDCUJSIMUCK-QMMMGPOBSA-N 0 0 199.250 0.542 10 0 ACAERN CCC(=O)Nc1n[nH]cc1C(N)=S 86456263 573436166 /nfs/dbraw/zinc/43/61/66/573436166.db2.gz ROGJWQYOTJXODO-UHFFFAOYSA-N 0 0 198.251 0.392 10 0 ACAERN COC(=O)c1ccc(NC(C)=O)[nH]1 238394031 573435491 /nfs/dbraw/zinc/43/54/91/573435491.db2.gz FVKAKMDKMZOYQO-UHFFFAOYSA-N 0 0 182.179 0.760 10 0 ACAERN C[C@H](CO)C[C@H]1CCNC(=O)C1 215206365 573435493 /nfs/dbraw/zinc/43/54/93/573435493.db2.gz DBIXKKPZVVDTBZ-JGVFFNPUSA-N 0 0 171.240 0.531 10 0 ACAERN C[C@H](CO)C[C@@H]1CCC(=O)NC1 215205858 573435517 /nfs/dbraw/zinc/43/55/17/573435517.db2.gz AEZSVPFRVPDTMJ-YUMQZZPRSA-N 0 0 171.240 0.531 10 0 ACAERN CC(C)(C)N1CC(=O)NC1=S 144280923 573435538 /nfs/dbraw/zinc/43/55/38/573435538.db2.gz KOZHLRKFJSSXNS-UHFFFAOYSA-N 0 0 172.253 0.502 10 0 ACAERN CCCN1C(=O)OC[C@H]1CO 118882403 573435546 /nfs/dbraw/zinc/43/55/46/573435546.db2.gz PUCJGYCRFQLQEH-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN NCC(F)(F)[C@H](O)C1CCOCC1 257812584 573435561 /nfs/dbraw/zinc/43/55/61/573435561.db2.gz BVCYNQDCMLTMBO-SSDOTTSWSA-N 0 0 195.209 0.368 10 0 ACAERN OC[C@@H](O)Cc1ccsc1 144202316 573435570 /nfs/dbraw/zinc/43/55/70/573435570.db2.gz IUARUVSVQOMDFN-ZETCQYMHSA-N 0 0 158.222 0.644 10 0 ACAERN COc1ccccc1[C@H](O)CN(C)N 257813328 573435574 /nfs/dbraw/zinc/43/55/74/573435574.db2.gz CCEUFPXOPJQOOO-SECBINFHSA-N 0 0 196.250 0.534 10 0 ACAERN OCCc1cnn([C@H]2CCCO2)c1 257812695 573435598 /nfs/dbraw/zinc/43/55/98/573435598.db2.gz BSUBIZRKUQMGFT-SECBINFHSA-N 0 0 182.223 0.727 10 0 ACAERN CCC[C@H](C)n1nnnc1N 86456664 573435620 /nfs/dbraw/zinc/43/56/20/573435620.db2.gz QUOHIENBPCBQMN-YFKPBYRVSA-N 0 0 155.205 0.616 10 0 ACAERN O=C1CCC(O)CC1 100464779 573435625 /nfs/dbraw/zinc/43/56/25/573435625.db2.gz QFAGLPRKJJLLME-ZCFIWIBFSA-N 0 0 114.144 0.973 10 0 ACAERN COc1cccn2c(C=O)nnc12 257813087 573435627 /nfs/dbraw/zinc/43/56/27/573435627.db2.gz BWFSDVKGWMMBQY-UHFFFAOYSA-N 0 0 177.163 0.550 10 0 ACAERN CS(=O)(=O)c1ccc2nccn2c1 238393849 573435629 /nfs/dbraw/zinc/43/56/29/573435629.db2.gz MVZHBOFSCKELIP-UHFFFAOYSA-N 0 0 196.231 0.738 10 0 ACAERN C[C@@H]1CNC(=O)CC(C)(C)N1N=O 238393778 573435649 /nfs/dbraw/zinc/43/56/49/573435649.db2.gz QCWHOXCXKZJBED-ZCFIWIBFSA-N 0 0 185.227 0.657 10 0 ACAERN COC/C=C/CCO 238394571 573435655 /nfs/dbraw/zinc/43/56/55/573435655.db2.gz NWCPRNWUZBCAFQ-DUXPYHPUSA-N 0 0 116.160 0.571 10 0 ACAERN COCc1n[nH]cc1[C@@H](C)O 238394910 573435700 /nfs/dbraw/zinc/43/57/00/573435700.db2.gz WEFGJXJVOFDHMG-RXMQYKEDSA-N 0 0 156.185 0.609 10 0 ACAERN Cn1[n-]c(C[C@H]2CCC[NH2+]C2)cc1=O 107236463 573435755 /nfs/dbraw/zinc/43/57/55/573435755.db2.gz RTAOPFISLVBGKU-MRVPVSSYSA-N 0 0 195.266 0.668 10 0 ACAERN C[C@@H]1C(=O)[C@@H](O)CC1(C)C 238393792 573435769 /nfs/dbraw/zinc/43/57/69/573435769.db2.gz GTVRDGMGZXFNJB-RITPCOANSA-N 0 0 142.198 0.982 10 0 ACAERN OCC/C=C\C=C(CCO)CCO 144196757 573435773 /nfs/dbraw/zinc/43/57/73/573435773.db2.gz RSIWQKWJAJLBTJ-UPHRSURJSA-N 0 0 186.251 0.616 10 0 ACAERN COc1cc2c(cn1)C(=O)OC2 238393702 573435774 /nfs/dbraw/zinc/43/57/74/573435774.db2.gz GIBIOQOFCUKWCE-UHFFFAOYSA-N 0 0 165.148 0.761 10 0 ACAERN OC[C@@H](CN(F)F)N(F)F 144275179 573435798 /nfs/dbraw/zinc/43/57/98/573435798.db2.gz YWSUCLFPSYMEBZ-GSVOUGTGSA-N 0 0 162.086 0.489 10 0 ACAERN CC1CC(=O)N([C@H](C)[C@@H](C)O)C(=O)C1 86456634 573435812 /nfs/dbraw/zinc/43/58/12/573435812.db2.gz LEJOZDLPORXXDJ-HTQZYQBOSA-N 0 0 199.250 0.541 10 0 ACAERN CC[C@H]1CC(=O)NCCC12OCCO2 144268728 573435816 /nfs/dbraw/zinc/43/58/16/573435816.db2.gz CHWTYMNMZQTGGA-QMMMGPOBSA-N 0 0 199.250 0.666 10 0 ACAERN CCC(=O)N[C@H](C)C(C)=O 83152514 573435849 /nfs/dbraw/zinc/43/58/49/573435849.db2.gz PRVSLCJHOATCCZ-RXMQYKEDSA-N 0 0 143.186 0.490 10 0 ACAERN CS[C@H](O)[C@@H](O)SC 238394111 573435854 /nfs/dbraw/zinc/43/58/54/573435854.db2.gz PUCRIRRDNKZHSZ-IMJSIDKUSA-N 0 0 154.256 0.349 10 0 ACAERN CC(C)(C)C(=O)CNC(N)=O 83153067 573435876 /nfs/dbraw/zinc/43/58/76/573435876.db2.gz AZBJXADRCCECMS-UHFFFAOYSA-N 0 0 158.201 0.270 10 0 ACAERN Cn1[n-]c2c(c1=O)CC[NH2+]C2(C)C 107228859 573435887 /nfs/dbraw/zinc/43/58/87/573435887.db2.gz QAEYTRRYUBNZEC-UHFFFAOYSA-N 0 0 181.239 0.094 10 0 ACAERN COc1ccc(CO)c2c1COC2=O 238394970 573435892 /nfs/dbraw/zinc/43/58/92/573435892.db2.gz LXUPUPNEASOVHB-UHFFFAOYSA-N 0 0 194.186 0.858 10 0 ACAERN COC(=O)[C@@]1(C)NC(=O)OC1(C)C 238393788 573435901 /nfs/dbraw/zinc/43/59/01/573435901.db2.gz WTHSDAHCTZGNJX-MRVPVSSYSA-N 0 0 187.195 0.437 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)[C@@H]1CCOC1 83152327 573435903 /nfs/dbraw/zinc/43/59/03/573435903.db2.gz BQXAXDROPHCWFW-HTRCEHHLSA-N 0 0 185.223 0.117 10 0 ACAERN CCCCn1c(=O)[nH]cc(C)c1=O 144258548 573439145 /nfs/dbraw/zinc/43/91/45/573439145.db2.gz CKKZFHSDUAJLCK-UHFFFAOYSA-N 0 0 182.223 0.645 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@H]1CCOC1 83152328 573435960 /nfs/dbraw/zinc/43/59/60/573435960.db2.gz BQXAXDROPHCWFW-XPUUQOCRSA-N 0 0 185.223 0.117 10 0 ACAERN COC(=O)Cc1ccc(N)c(O)c1F 118881332 573435966 /nfs/dbraw/zinc/43/59/66/573435966.db2.gz ASKIHSLBPLCNKS-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN CCCC1=CC(=O)N[C@H]1O 144208838 573436012 /nfs/dbraw/zinc/43/60/12/573436012.db2.gz AGKSCDQKXZMGDK-ZETCQYMHSA-N 0 0 141.170 0.161 10 0 ACAERN CC(=O)CNC(=O)NC(C)C 83153176 573436041 /nfs/dbraw/zinc/43/60/41/573436041.db2.gz GYYJMQMQPCAJIV-UHFFFAOYSA-N 0 0 158.201 0.283 10 0 ACAERN COc1ccccc1[C@H](CO)ON 257813116 573436072 /nfs/dbraw/zinc/43/60/72/573436072.db2.gz BXGZCLLHDDEMKM-VIFPVBQESA-N 0 0 183.207 0.619 10 0 ACAERN Cc1cc(F)ccc1-n1nnnc1N 86456752 573436062 /nfs/dbraw/zinc/43/60/62/573436062.db2.gz ICGGQQLAFTZCRE-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1ccon1 83152454 573436066 /nfs/dbraw/zinc/43/60/66/573436066.db2.gz WZBVZDUPTZQXTL-RXMQYKEDSA-N 0 0 182.179 0.382 10 0 ACAERN CC(=O)[C@H](C)NC(=O)NC(C)C 83153235 573436075 /nfs/dbraw/zinc/43/60/75/573436075.db2.gz GSKVGOVOVWLBRM-LURJTMIESA-N 0 0 172.228 0.672 10 0 ACAERN COc1ccc(NCNN)cc1 258655710 573436087 /nfs/dbraw/zinc/43/60/87/573436087.db2.gz NBINRNOBAGSWLD-UHFFFAOYSA-N 0 0 167.212 0.528 10 0 ACAERN CCc1ccc(-n2nnnc2N)cc1 86456699 573436105 /nfs/dbraw/zinc/43/61/05/573436105.db2.gz NMAKQTGQKKRYHM-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Cn1[n-]c(C[C@@H]2CCCC[NH2+]2)cc1=O 107236416 573436114 /nfs/dbraw/zinc/43/61/14/573436114.db2.gz MTHPTCBOUZUHHT-QMMMGPOBSA-N 0 0 195.266 0.398 10 0 ACAERN O=c1ccn2c(C3C[NH2+]C3)n[n-]c2c1 257812981 573436141 /nfs/dbraw/zinc/43/61/41/573436141.db2.gz BZCOUNIYQHHVBO-UHFFFAOYSA-N 0 0 190.206 0.122 10 0 ACAERN Cn1cnc([C@@H](CC(=O)[O-])[NH+](C)C)c1 308581898 573436798 /nfs/dbraw/zinc/43/67/98/573436798.db2.gz PSEBIXYGHRFMSY-MRVPVSSYSA-N 0 0 197.238 0.498 10 0 ACAERN C[C@@H]1C[C@@](N)(C(=O)[O-])C[N@@H+]1C1CC1 107231027 573436809 /nfs/dbraw/zinc/43/68/09/573436809.db2.gz GGSFHQKTMNUILS-MUWHJKNJSA-N 0 0 184.239 0.025 10 0 ACAERN Cc1ccc(F)c(-n2nnnc2N)c1 86456714 573436810 /nfs/dbraw/zinc/43/68/10/573436810.db2.gz BNMTZVPXHCQIBV-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN COC(C)(C)CC(=O)c1cnn(C)n1 308581890 573436635 /nfs/dbraw/zinc/43/66/35/573436635.db2.gz PRZRQXYYAKKVRV-UHFFFAOYSA-N 0 0 197.238 0.813 10 0 ACAERN COc1c(N)cc(N)c(O)c1OC 83165541 573436636 /nfs/dbraw/zinc/43/66/36/573436636.db2.gz XBCWKVSIKKFIOL-UHFFFAOYSA-N 0 0 184.195 0.574 10 0 ACAERN CCOCCCN1CNC2(CC2)C1=O 137873690 573436645 /nfs/dbraw/zinc/43/66/45/573436645.db2.gz RLROBTQWGFIXOT-UHFFFAOYSA-N 0 0 198.266 0.335 10 0 ACAERN COC(C)(C)C[C@@H](O)c1ncnn1C 308582647 573436650 /nfs/dbraw/zinc/43/66/50/573436650.db2.gz KRQRSCCOLOABHC-SSDOTTSWSA-N 0 0 199.254 0.664 10 0 ACAERN CC(C)C(C)(C)CNC(=O)C=O 258656305 573436657 /nfs/dbraw/zinc/43/66/57/573436657.db2.gz HNFFPBARBZAEDH-UHFFFAOYSA-N 0 0 171.240 0.984 10 0 ACAERN C[C@@H]1CC2(CCOCC2)C(=O)N1 238396371 573436702 /nfs/dbraw/zinc/43/67/02/573436702.db2.gz MDHARQBSWYJQTL-SSDOTTSWSA-N 0 0 169.224 0.692 10 0 ACAERN CCc1ccccc1-n1nnnc1N 86456751 573436740 /nfs/dbraw/zinc/43/67/40/573436740.db2.gz QCOPLIKWXXSNOF-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccoc1 83152407 573440260 /nfs/dbraw/zinc/44/02/60/573440260.db2.gz DOCQGDAEXGDPAW-LURJTMIESA-N 0 0 181.191 0.987 10 0 ACAERN CCC[C@@H](C)n1nnnc1N 86456663 573436751 /nfs/dbraw/zinc/43/67/51/573436751.db2.gz QUOHIENBPCBQMN-RXMQYKEDSA-N 0 0 155.205 0.616 10 0 ACAERN Cn1[n-]c(CC2CC[NH2+]CC2)cc1=O 107236406 573436753 /nfs/dbraw/zinc/43/67/53/573436753.db2.gz FQGLHRAHWSULCV-UHFFFAOYSA-N 0 0 195.266 0.256 10 0 ACAERN CC1CC(=O)N(C[C@@H]2CO2)C(=O)C1 86456595 573436765 /nfs/dbraw/zinc/43/67/65/573436765.db2.gz NSJWEPBKTFJJRF-SSDOTTSWSA-N 0 0 183.207 0.170 10 0 ACAERN CS[C@@H]1C=CN(C)C(=O)N1 238396369 573436782 /nfs/dbraw/zinc/43/67/82/573436782.db2.gz KHSNQRCFGMLFSX-RXMQYKEDSA-N 0 0 158.226 0.844 10 0 ACAERN Cc1ncsc1Cn1nnnc1N 86457146 573440815 /nfs/dbraw/zinc/44/08/15/573440815.db2.gz COUIZZUEKVDBKL-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN Cc1ncc(Cn2nnnc2N)s1 86456952 573440941 /nfs/dbraw/zinc/44/09/41/573440941.db2.gz MQQQGCMTWKULGS-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN Cn1[nH]c(=O)c2ccc(O)cc21 258655645 573440942 /nfs/dbraw/zinc/44/09/42/573440942.db2.gz ZXJFOUGFJXAURY-UHFFFAOYSA-N 0 0 164.164 0.572 10 0 ACAERN CC[C@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107228894 573437345 /nfs/dbraw/zinc/43/73/45/573437345.db2.gz RKTPFBWPNIHBPR-RNFRBKRXSA-N 0 0 181.239 0.203 10 0 ACAERN CCN(CC)[C@@H](CCO)C(=O)OC 257813313 573437359 /nfs/dbraw/zinc/43/73/59/573437359.db2.gz CBWWGZQEHCNSNW-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN CC1(C)CC(C[NH3+])(S(C)(=O)=O)C1 83162060 573437368 /nfs/dbraw/zinc/43/73/68/573437368.db2.gz XKIDUOCTUNXXRP-UHFFFAOYSA-N 0 0 191.296 0.549 10 0 ACAERN CC[C@@H](C)n1nnnc1N 86456675 573437383 /nfs/dbraw/zinc/43/73/83/573437383.db2.gz SBBCSXBEFWMYOZ-SCSAIBSYSA-N 0 0 141.178 0.226 10 0 ACAERN O=C1CCC(=O)N1CCc1cc[nH]c1 144294314 573437399 /nfs/dbraw/zinc/43/73/99/573437399.db2.gz LGNXWIXVCRCAFJ-UHFFFAOYSA-N 0 0 192.218 0.706 10 0 ACAERN CCc1cccc(-n2nnnc2N)c1 86456704 573437404 /nfs/dbraw/zinc/43/74/04/573437404.db2.gz BKHZNYPGJSTERR-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC[C@@H](O)CN1C(=O)CC(C)CC1=O 86456618 573437438 /nfs/dbraw/zinc/43/74/38/573437438.db2.gz XLWNDCUJSIMUCK-MRVPVSSYSA-N 0 0 199.250 0.542 10 0 ACAERN Cn1[n-]c(C[C@@H]2CCC[NH2+]C2)cc1=O 107236410 573437478 /nfs/dbraw/zinc/43/74/78/573437478.db2.gz SROKMGICJFZKNW-QMMMGPOBSA-N 0 0 195.266 0.256 10 0 ACAERN COC(C)(C)C[C@H](O)c1ncnn1C 308582648 573437507 /nfs/dbraw/zinc/43/75/07/573437507.db2.gz KRQRSCCOLOABHC-ZETCQYMHSA-N 0 0 199.254 0.664 10 0 ACAERN CCC(=O)[C@H](C)NC(=O)OC 83153146 573437522 /nfs/dbraw/zinc/43/75/22/573437522.db2.gz WPPFKTQREZQZGC-YFKPBYRVSA-N 0 0 159.185 0.710 10 0 ACAERN CCN1C(=O)CCN1C[C@H](C)CO 257813142 573437527 /nfs/dbraw/zinc/43/75/27/573437527.db2.gz BYMHVUIBTLTJEH-QMMMGPOBSA-N 0 0 186.255 0.084 10 0 ACAERN COc1cccc2c1C[C@@H](CON)N2 258344617 573437532 /nfs/dbraw/zinc/43/75/32/573437532.db2.gz XZAILFADRBKSSM-ZETCQYMHSA-N 0 0 194.234 0.922 10 0 ACAERN C[N@@H+]1CCc2nc(C(=O)[O-])[nH]c2C1 107228205 573437538 /nfs/dbraw/zinc/43/75/38/573437538.db2.gz DFAKUYREAOOPPJ-UHFFFAOYSA-N 0 0 181.195 0.096 10 0 ACAERN Cn1c(C=O)nc2ncnc(Cl)c21 258022205 573437539 /nfs/dbraw/zinc/43/75/39/573437539.db2.gz OFQDNBWAZUGSKB-UHFFFAOYSA-N 0 0 196.597 0.829 10 0 ACAERN COC(=O)[C@@](C)(N)C(C)(F)F 258652434 573437566 /nfs/dbraw/zinc/43/75/66/573437566.db2.gz ZRSOPJHMDKMRLT-RXMQYKEDSA-N 0 0 167.155 0.532 10 0 ACAERN CCn1nc2c(c1C=O)CCOC2 257812677 573437606 /nfs/dbraw/zinc/43/76/06/573437606.db2.gz BRURSUIDKBEVFO-UHFFFAOYSA-N 0 0 180.207 0.788 10 0 ACAERN CS[C@@H]1CC(C)=NC(=O)N1 238396384 573437615 /nfs/dbraw/zinc/43/76/15/573437615.db2.gz LGAUFOPODXHZQN-RXMQYKEDSA-N 0 0 158.226 0.892 10 0 ACAERN COc1ccc(CO)n2ccnc12 238396197 573437621 /nfs/dbraw/zinc/43/76/21/573437621.db2.gz JDULINVLXREOJD-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN CO[C@H](C)[C@H]1C(=S)NC(=O)[C@@H]1C 238395313 573437638 /nfs/dbraw/zinc/43/76/38/573437638.db2.gz QKDGBWKWSCSXET-PBXRRBTRSA-N 0 0 187.264 0.731 10 0 ACAERN CC(C)[C@H]1[NH2+]CCc2c1[n-][nH]c2=O 107228941 573437660 /nfs/dbraw/zinc/43/76/60/573437660.db2.gz IULDJFDXUYBIQP-RNFRBKRXSA-N 0 0 181.239 0.106 10 0 ACAERN OCCc1cnn([C@@H]2CCCO2)c1 257812697 573437682 /nfs/dbraw/zinc/43/76/82/573437682.db2.gz BSUBIZRKUQMGFT-VIFPVBQESA-N 0 0 182.223 0.727 10 0 ACAERN C[N@@H+]1CC[C@H](c2cnoc2C(=O)[O-])C1 257813269 573437686 /nfs/dbraw/zinc/43/76/86/573437686.db2.gz CASBAVVWGURBIE-LURJTMIESA-N 0 0 196.206 0.792 10 0 ACAERN COC(=O)C(F)(F)[C@@H]1CCCN1C 257812869 573437698 /nfs/dbraw/zinc/43/76/98/573437698.db2.gz BWZKJLURDFNZAZ-LURJTMIESA-N 0 0 193.193 0.889 10 0 ACAERN COC(=O)N[C@H](C)C(C)=O 83153254 573438556 /nfs/dbraw/zinc/43/85/56/573438556.db2.gz WGCMPQIYRDXABC-SCSAIBSYSA-N 0 0 145.158 0.320 10 0 ACAERN CC1CC(=O)N([C@@H](C)[C@@H](C)O)C(=O)C1 86456633 573437746 /nfs/dbraw/zinc/43/77/46/573437746.db2.gz LEJOZDLPORXXDJ-JGVFFNPUSA-N 0 0 199.250 0.541 10 0 ACAERN CN(N)C[C@@H](CO)c1cccc(F)c1 257813227 573437752 /nfs/dbraw/zinc/43/77/52/573437752.db2.gz AUNUDOAXCXXXBV-VIFPVBQESA-N 0 0 198.241 0.707 10 0 ACAERN Nc1nnnn1CC1CCC1 86456793 573437760 /nfs/dbraw/zinc/43/77/60/573437760.db2.gz XCTBLZHNTGPRBZ-UHFFFAOYSA-N 0 0 153.189 0.055 10 0 ACAERN Cn1nc(N)c2c1CC[C@H](F)C2 258655383 573437776 /nfs/dbraw/zinc/43/77/76/573437776.db2.gz ZVDFTOBFECHJJV-YFKPBYRVSA-N 0 0 169.203 0.829 10 0 ACAERN Nc1cnc2nc(C=O)cn2c1 258655464 573437783 /nfs/dbraw/zinc/43/77/83/573437783.db2.gz ZVWNUAPIDDFNOZ-UHFFFAOYSA-N 0 0 162.152 0.124 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccon1 83152448 573437791 /nfs/dbraw/zinc/43/77/91/573437791.db2.gz WZBVZDUPTZQXTL-YFKPBYRVSA-N 0 0 182.179 0.382 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cn[nH]c1 83152561 573437809 /nfs/dbraw/zinc/43/78/09/573437809.db2.gz CMRZHIGAJBYMEB-YFKPBYRVSA-N 0 0 181.195 0.117 10 0 ACAERN O=C1O[C@H]2CCC[C@H]2N1CCO 258655514 573437813 /nfs/dbraw/zinc/43/78/13/573437813.db2.gz ZWNMGKLVXBCLDZ-RQJHMYQMSA-N 0 0 171.196 0.352 10 0 ACAERN CCC1CC(C[NH3+])(S(C)(=O)=O)C1 83162059 573437815 /nfs/dbraw/zinc/43/78/15/573437815.db2.gz RHQSEPYBHAGXGS-UHFFFAOYSA-N 0 0 191.296 0.549 10 0 ACAERN CC(C)[C@H](CO)[C@@H]1CCCNC1=O 215210683 573437835 /nfs/dbraw/zinc/43/78/35/573437835.db2.gz CUWHDUBCRCEYSO-IUCAKERBSA-N 0 0 185.267 0.777 10 0 ACAERN Cn1[n-]c2c(c1=O)CC[NH2+]C2(C)C 107228920 573437841 /nfs/dbraw/zinc/43/78/41/573437841.db2.gz IEGGIKNMRLMIOL-LURJTMIESA-N 0 0 181.239 0.203 10 0 ACAERN CC(C)Cc1cc(N)n[nH]c1=O 258655506 573437864 /nfs/dbraw/zinc/43/78/64/573437864.db2.gz UAMRFPWROVCEQG-UHFFFAOYSA-N 0 0 167.212 0.963 10 0 ACAERN COC(=O)c1cc2ocnc2[nH]c1=O 238396269 573437888 /nfs/dbraw/zinc/43/78/88/573437888.db2.gz DWSQYYMMZKTHLT-UHFFFAOYSA-N 0 0 194.146 0.303 10 0 ACAERN Cc1cccc(-n2nnnc2N)c1C 86456703 573437889 /nfs/dbraw/zinc/43/78/89/573437889.db2.gz ORUJLMDPAVHBQU-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]([C@@H]2CCCOC2)C[NH2+]1 258344619 573437893 /nfs/dbraw/zinc/43/78/93/573437893.db2.gz YAXWXPLFRKNUTQ-VGMNWLOBSA-N 0 0 199.250 0.476 10 0 ACAERN CCOC(=O)N[C@@H](C)C(C)=O 83153220 573437901 /nfs/dbraw/zinc/43/79/01/573437901.db2.gz WMRZHLQASMDCTA-YFKPBYRVSA-N 0 0 159.185 0.710 10 0 ACAERN CC(=O)Nc1n[nH]cc1C(N)=S 86456220 573437917 /nfs/dbraw/zinc/43/79/17/573437917.db2.gz PODVMVDEBVLUSC-UHFFFAOYSA-N 0 0 184.224 0.002 10 0 ACAERN Nc1nnnn1CC1CCCC1 86456800 573437941 /nfs/dbraw/zinc/43/79/41/573437941.db2.gz WBIFIFGYRCEIQO-UHFFFAOYSA-N 0 0 167.216 0.446 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cn[nH]c1 83152563 573437947 /nfs/dbraw/zinc/43/79/47/573437947.db2.gz CMRZHIGAJBYMEB-RXMQYKEDSA-N 0 0 181.195 0.117 10 0 ACAERN COC(C)(C)C[C@@H](O)c1cn(C)nn1 308582096 573437949 /nfs/dbraw/zinc/43/79/49/573437949.db2.gz PVHJDQDMSJWHEU-MRVPVSSYSA-N 0 0 199.254 0.664 10 0 ACAERN CCSCC[C@H]1NC(=O)NC1=O 126235678 573437972 /nfs/dbraw/zinc/43/79/72/573437972.db2.gz NKPPOFLHPSOEER-RXMQYKEDSA-N 0 0 188.252 0.338 10 0 ACAERN CC[C@@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107228872 573437977 /nfs/dbraw/zinc/43/79/77/573437977.db2.gz MHMUMQVUJNDIEX-ZETCQYMHSA-N 0 0 181.239 0.723 10 0 ACAERN O[C@H]1Cc2nc3ccccc3n2C1 257813153 573437979 /nfs/dbraw/zinc/43/79/79/573437979.db2.gz BZDVRRBZBYPPBT-ZETCQYMHSA-N 0 0 174.203 0.953 10 0 ACAERN Nc1nnnn1-c1ccc(F)c(F)c1 86456698 573437990 /nfs/dbraw/zinc/43/79/90/573437990.db2.gz WQBPQKYAGQHVBL-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN Cn1[n-]c2c(c1=O)CC[NH2+]C2(C)C 107228916 573438002 /nfs/dbraw/zinc/43/80/02/573438002.db2.gz IEGGIKNMRLMIOL-ZCFIWIBFSA-N 0 0 181.239 0.203 10 0 ACAERN CC[C@@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107228899 573438043 /nfs/dbraw/zinc/43/80/43/573438043.db2.gz RKTPFBWPNIHBPR-RQJHMYQMSA-N 0 0 181.239 0.203 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@H](C)CO)N1 257813456 573441059 /nfs/dbraw/zinc/44/10/59/573441059.db2.gz CBAUFULJJVKWRR-JGVFFNPUSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@H](c1ccccc1)n1nnnc1N 86456674 573438077 /nfs/dbraw/zinc/43/80/77/573438077.db2.gz YXSWJSCWHHTLML-SSDOTTSWSA-N 0 0 189.222 0.865 10 0 ACAERN CO[C@@]1(CC(=O)[O-])CCC[N@H+](C)C1 257813123 573438078 /nfs/dbraw/zinc/43/80/78/573438078.db2.gz BXYFZAJDHIDJFP-SECBINFHSA-N 0 0 187.239 0.572 10 0 ACAERN Nc1ncsc1C(=O)N1CCC1 257812730 573438089 /nfs/dbraw/zinc/43/80/89/573438089.db2.gz BUEPGKWKVJMXLK-UHFFFAOYSA-N 0 0 183.236 0.571 10 0 ACAERN CC(=O)Nc1c(C(N)=S)cnn1C 86456273 573438096 /nfs/dbraw/zinc/43/80/96/573438096.db2.gz JETHPMOXIOUQDU-UHFFFAOYSA-N 0 0 198.251 0.013 10 0 ACAERN CC(C)Cc1cnnc(=O)[nH]1 258652232 573438114 /nfs/dbraw/zinc/43/81/14/573438114.db2.gz ZORCGHVJBKVHBK-UHFFFAOYSA-N 0 0 153.185 0.776 10 0 ACAERN COC(=O)[C@H]1COC2(CCCC2)CN1 257812871 573438138 /nfs/dbraw/zinc/43/81/38/573438138.db2.gz APQVESXSDNDXQK-MRVPVSSYSA-N 0 0 199.250 0.461 10 0 ACAERN CC(C)OCC[C@@H]([NH3+])C(=O)[O-] 49259721 573438159 /nfs/dbraw/zinc/43/81/59/573438159.db2.gz KEWOOHRWEASFEP-ZCFIWIBFSA-N 0 0 161.201 0.213 10 0 ACAERN CC1CC(=O)N(C[C@H]2CO2)C(=O)C1 86456596 573438174 /nfs/dbraw/zinc/43/81/74/573438174.db2.gz NSJWEPBKTFJJRF-ZETCQYMHSA-N 0 0 183.207 0.170 10 0 ACAERN CCON=C1CCCN1 86455862 573438179 /nfs/dbraw/zinc/43/81/79/573438179.db2.gz ZBDCNFXSIBDDRL-UHFFFAOYSA-N 0 0 128.175 0.720 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)NC(C)C 83153237 573438212 /nfs/dbraw/zinc/43/82/12/573438212.db2.gz GSKVGOVOVWLBRM-ZCFIWIBFSA-N 0 0 172.228 0.672 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cc(C)no1 83152337 573438249 /nfs/dbraw/zinc/43/82/49/573438249.db2.gz BQLCIGSMPOMSLN-ZCFIWIBFSA-N 0 0 196.206 0.690 10 0 ACAERN O=C1CC=C[C@@H]2C[C@H](/C=C\CO)ON12 308582610 573438259 /nfs/dbraw/zinc/43/82/59/573438259.db2.gz KOWXEULJJUHMFA-SJLHTBIVSA-N 0 0 195.218 0.396 10 0 ACAERN CS(=O)(=O)c1cnc2cc[nH]c2c1 238396014 573438274 /nfs/dbraw/zinc/43/82/74/573438274.db2.gz ARCLZVDZNGMRKA-UHFFFAOYSA-N 0 0 196.231 0.966 10 0 ACAERN CCCCN1C(=O)CN[C@H]1CC 138108417 573438277 /nfs/dbraw/zinc/43/82/77/573438277.db2.gz KXJJHUBBCGSWAT-MRVPVSSYSA-N 0 0 170.256 0.954 10 0 ACAERN CCC1([C@H](NN)c2cn(C)nn2)CC1 308581935 573438296 /nfs/dbraw/zinc/43/82/96/573438296.db2.gz PSZDIMVNINWDCU-MRVPVSSYSA-N 0 0 195.270 0.510 10 0 ACAERN O=C1CC=C[C@@H]2C[C@@H](/C=C\CO)ON12 308582609 573438331 /nfs/dbraw/zinc/43/83/31/573438331.db2.gz KOWXEULJJUHMFA-HWTYGCMBSA-N 0 0 195.218 0.396 10 0 ACAERN COC(=O)[C@@]1(CO)CCCCC1=O 238395984 573438332 /nfs/dbraw/zinc/43/83/32/573438332.db2.gz RWIMDFCSXOQZDS-SECBINFHSA-N 0 0 186.207 0.281 10 0 ACAERN CO[C@@H]1CC(C)(C)NC(=S)N1 238395723 573438380 /nfs/dbraw/zinc/43/83/80/573438380.db2.gz HUEQSUQOLCPKKI-RXMQYKEDSA-N 0 0 174.269 0.605 10 0 ACAERN C[N@@H+]1CC[C@@H](c2cnoc2C(=O)[O-])C1 257813271 573438420 /nfs/dbraw/zinc/43/84/20/573438420.db2.gz CASBAVVWGURBIE-ZCFIWIBFSA-N 0 0 196.206 0.792 10 0 ACAERN CC(=O)C[C@H](C)[C@H]1CCO[C@@H]1O 238395806 573438436 /nfs/dbraw/zinc/43/84/36/573438436.db2.gz HFAVEHVSPWVXQX-ZQARSLAVSA-N 0 0 172.224 0.957 10 0 ACAERN CS(=O)(=O)c1ccnc2c1NCC2 238395859 573438473 /nfs/dbraw/zinc/43/84/73/573438473.db2.gz MVRUYXJRNHWROB-UHFFFAOYSA-N 0 0 198.247 0.453 10 0 ACAERN Nc1nnnn1Cc1ccc(F)cc1 86456684 573438478 /nfs/dbraw/zinc/43/84/78/573438478.db2.gz XIVZBSYFDYYDJY-UHFFFAOYSA-N 0 0 193.185 0.443 10 0 ACAERN Nc1nnnn1Cc1ccccc1F 86456677 573438488 /nfs/dbraw/zinc/43/84/88/573438488.db2.gz LJIJPRXNPCBIQD-UHFFFAOYSA-N 0 0 193.185 0.443 10 0 ACAERN Cn1cnc([C@H](CC(=O)[O-])[NH+](C)C)c1 308581900 573438497 /nfs/dbraw/zinc/43/84/97/573438497.db2.gz PSEBIXYGHRFMSY-QMMMGPOBSA-N 0 0 197.238 0.498 10 0 ACAERN COC(=O)C(F)(F)[C@H]1CCCN1C 257812872 573438502 /nfs/dbraw/zinc/43/85/02/573438502.db2.gz BWZKJLURDFNZAZ-ZCFIWIBFSA-N 0 0 193.193 0.889 10 0 ACAERN COC(=O)[C@@]1(Cl)SC=C[C@H]1O 238396387 573438508 /nfs/dbraw/zinc/43/85/08/573438508.db2.gz CTDJOTZUKQDTHR-XINAWCOVSA-N 0 0 194.639 0.716 10 0 ACAERN Cc1ccc(-n2nnnc2N)c(F)c1 86456710 573438513 /nfs/dbraw/zinc/43/85/13/573438513.db2.gz NSRSFOJEEDCFAZ-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN CC(C)[C@H](C)n1nnnc1N 86456696 573438523 /nfs/dbraw/zinc/43/85/23/573438523.db2.gz BQBJJDOXHMETEP-YFKPBYRVSA-N 0 0 155.205 0.472 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccccn1 83152642 573438533 /nfs/dbraw/zinc/43/85/33/573438533.db2.gz WNSBPSRXBOBVOM-ZETCQYMHSA-N 0 0 192.218 0.789 10 0 ACAERN COc1cccc2c1C[C@H](CON)N2 258344613 573438541 /nfs/dbraw/zinc/43/85/41/573438541.db2.gz XZAILFADRBKSSM-SSDOTTSWSA-N 0 0 194.234 0.922 10 0 ACAERN CC(C)Cc1cnnc(N)n1 258495779 573438600 /nfs/dbraw/zinc/43/86/00/573438600.db2.gz KOUOYJGZHBYDMH-UHFFFAOYSA-N 0 0 152.201 0.652 10 0 ACAERN CC[C@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107228850 573438611 /nfs/dbraw/zinc/43/86/11/573438611.db2.gz RTRVRXTYQRCZLQ-SSDOTTSWSA-N 0 0 181.239 0.310 10 0 ACAERN CCN(CC)[C@H](CCO)C(=O)OC 257813312 573438623 /nfs/dbraw/zinc/43/86/23/573438623.db2.gz CBWWGZQEHCNSNW-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN CCOC[C@@H](C)N1CCOCC1 78955561 573438635 /nfs/dbraw/zinc/43/86/35/573438635.db2.gz AFQNAMYZVAMZSW-SECBINFHSA-N 0 0 173.256 0.744 10 0 ACAERN COc1ccccc1[C@@H](CO)ON 257813115 573438672 /nfs/dbraw/zinc/43/86/72/573438672.db2.gz BXGZCLLHDDEMKM-SECBINFHSA-N 0 0 183.207 0.619 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]([C@H]2CCCOC2)C[NH2+]1 258344623 573438676 /nfs/dbraw/zinc/43/86/76/573438676.db2.gz YAXWXPLFRKNUTQ-YIZRAAEISA-N 0 0 199.250 0.476 10 0 ACAERN Cc1cc(C)cc(-n2nnnc2N)c1 86456706 573438679 /nfs/dbraw/zinc/43/86/79/573438679.db2.gz YTCJNNVDNXAIGO-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC(C)[C@@H]1[NH2+]CCc2c1[n-][nH]c2=O 107228946 573439188 /nfs/dbraw/zinc/43/91/88/573439188.db2.gz IULDJFDXUYBIQP-RQJHMYQMSA-N 0 0 181.239 0.106 10 0 ACAERN CC(C)[C@@H]1C[C@@H](O)CC(=O)N1 210185390 573438726 /nfs/dbraw/zinc/43/87/26/573438726.db2.gz PTHHFRHPVDKOBQ-RQJHMYQMSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@@](F)(CC(=O)[O-])C[NH+]1CCC1 257813081 573438728 /nfs/dbraw/zinc/43/87/28/573438728.db2.gz BWABPFBZHXQPDR-MRVPVSSYSA-N 0 0 175.203 0.895 10 0 ACAERN CCOC[C@H](C)N1CCOCC1 78955565 573438732 /nfs/dbraw/zinc/43/87/32/573438732.db2.gz AFQNAMYZVAMZSW-VIFPVBQESA-N 0 0 173.256 0.744 10 0 ACAERN COc1ccc(CO)cc1NN 238395484 573438753 /nfs/dbraw/zinc/43/87/53/573438753.db2.gz SUTTWVAUMLGLLK-UHFFFAOYSA-N 0 0 168.196 0.473 10 0 ACAERN CCOCCN1CN[C@H](CC)C1=O 137785305 573438763 /nfs/dbraw/zinc/43/87/63/573438763.db2.gz IKQMSWQOHJJWOM-MRVPVSSYSA-N 0 0 186.255 0.191 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)NC1CC1 83153252 573438779 /nfs/dbraw/zinc/43/87/79/573438779.db2.gz PAPBBOZFYODUGF-RXMQYKEDSA-N 0 0 170.212 0.426 10 0 ACAERN COc1cc(O)cc2oc(=O)[nH]c12 238396284 573438793 /nfs/dbraw/zinc/43/87/93/573438793.db2.gz DKXPTWPFILLQOO-UHFFFAOYSA-N 0 0 181.147 0.835 10 0 ACAERN CN(N)C[C@H](CO)c1ccccc1 257812655 573438801 /nfs/dbraw/zinc/43/88/01/573438801.db2.gz BRAZOROZJFCRSS-SNVBAGLBSA-N 0 0 180.251 0.568 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)[C@H]1CCOC1 83152330 573438815 /nfs/dbraw/zinc/43/88/15/573438815.db2.gz BQXAXDROPHCWFW-SVRRBLITSA-N 0 0 185.223 0.117 10 0 ACAERN CC[C@H](C)n1nnnc1N 86456676 573438817 /nfs/dbraw/zinc/43/88/17/573438817.db2.gz SBBCSXBEFWMYOZ-BYPYZUCNSA-N 0 0 141.178 0.226 10 0 ACAERN Nc1cc2c([nH]c1=O)C[NH2+]CC2 258652167 573439149 /nfs/dbraw/zinc/43/91/49/573439149.db2.gz ZNRWLVGMOIEDIP-UHFFFAOYSA-N 0 0 165.196 0.015 10 0 ACAERN Cn1ncnc1-c1ccc(N)c(N)c1 405101084 573438860 /nfs/dbraw/zinc/43/88/60/573438860.db2.gz DDZIOATUIGCMQQ-UHFFFAOYSA-N 0 0 189.222 0.647 10 0 ACAERN Cn1[n-]c(C[C@H]2CCC[NH2+]C2)cc1=O 107236413 573438876 /nfs/dbraw/zinc/43/88/76/573438876.db2.gz SROKMGICJFZKNW-MRVPVSSYSA-N 0 0 195.266 0.256 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]([C@@H]2CCCOC2)C[NH2+]1 258344616 573438930 /nfs/dbraw/zinc/43/89/30/573438930.db2.gz YAXWXPLFRKNUTQ-HLTSFMKQSA-N 0 0 199.250 0.476 10 0 ACAERN NCC(F)(F)[C@@H](O)C1CCOCC1 257812585 573438948 /nfs/dbraw/zinc/43/89/48/573438948.db2.gz BVCYNQDCMLTMBO-ZETCQYMHSA-N 0 0 195.209 0.368 10 0 ACAERN Cc1ccn2nc([C@H](N)CO)nc2c1 259451708 573439161 /nfs/dbraw/zinc/43/91/61/573439161.db2.gz KOEWPZNOOLOIKX-SSDOTTSWSA-N 0 0 192.222 0.030 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C1CC1 83152523 573439030 /nfs/dbraw/zinc/43/90/30/573439030.db2.gz XPDNODRANMVOSB-YFKPBYRVSA-N 0 0 155.197 0.490 10 0 ACAERN Cn1[n-]c(C[C@@H]2CCCC[NH2+]2)cc1=O 107236467 573439034 /nfs/dbraw/zinc/43/90/34/573439034.db2.gz IDWIQKLXFYPXHB-QMMMGPOBSA-N 0 0 195.266 0.810 10 0 ACAERN COC(=O)c1cc2ncoc2[nH]c1=O 238395794 573439054 /nfs/dbraw/zinc/43/90/54/573439054.db2.gz YZGHCMBBCNGXAL-UHFFFAOYSA-N 0 0 194.146 0.303 10 0 ACAERN CC1CC(=O)N([C@@H](C)[C@H](C)O)C(=O)C1 86456635 573439077 /nfs/dbraw/zinc/43/90/77/573439077.db2.gz LEJOZDLPORXXDJ-YUMQZZPRSA-N 0 0 199.250 0.541 10 0 ACAERN CC1C(=O)C(=O)NC(=O)[C@@H]1C 238395698 573439166 /nfs/dbraw/zinc/43/91/66/573439166.db2.gz YTYRZBQARAUYED-SCSAIBSYSA-N 0 0 155.153 0.111 10 0 ACAERN CO[C@H](C)[C@@](C)(O)C(C)=O 238395384 573439089 /nfs/dbraw/zinc/43/90/89/573439089.db2.gz WBRBUAWSJMXQPL-RQJHMYQMSA-N 0 0 146.186 0.361 10 0 ACAERN CCOCCCN1CN[C@H](C)C1=O 137856958 573439098 /nfs/dbraw/zinc/43/90/98/573439098.db2.gz UEEGDLNNHMFHPK-MRVPVSSYSA-N 0 0 186.255 0.191 10 0 ACAERN CC(C)[C@@H](CO)[C@@H]1CCCNC1=O 215210634 573439110 /nfs/dbraw/zinc/43/91/10/573439110.db2.gz CUWHDUBCRCEYSO-DTWKUNHWSA-N 0 0 185.267 0.777 10 0 ACAERN CC(C)C[C@H]1[NH2+]CCc2c1[n-][nH]c2=O 107236784 573439129 /nfs/dbraw/zinc/43/91/29/573439129.db2.gz ALSZWMXMJFMMLJ-JGVFFNPUSA-N 0 0 195.266 0.496 10 0 ACAERN Nc1nnnn1CCc1cccs1 86456689 573439135 /nfs/dbraw/zinc/43/91/35/573439135.db2.gz ONRDQBOVYIAOJB-UHFFFAOYSA-N 0 0 195.251 0.560 10 0 ACAERN COc1ccc(CO)nc1CO 238396276 573439142 /nfs/dbraw/zinc/43/91/42/573439142.db2.gz NOEUKXPNJSYPNR-UHFFFAOYSA-N 0 0 169.180 0.075 10 0 ACAERN CC(C)[C@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107236730 573439803 /nfs/dbraw/zinc/43/98/03/573439803.db2.gz VOQSREVNNDHYMP-MRVPVSSYSA-N 0 0 195.266 0.969 10 0 ACAERN Cc1ccc(-n2nnnc2N)cc1F 86456700 573439177 /nfs/dbraw/zinc/43/91/77/573439177.db2.gz FVZLCNSTOZVAEY-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN CCO[C@H](C)C[NH2+]CC(=O)[O-] 130041654 573439195 /nfs/dbraw/zinc/43/91/95/573439195.db2.gz GOWSXBJBVFIXTM-ZCFIWIBFSA-N 0 0 161.201 0.086 10 0 ACAERN COC(=O)c1cc2nccnc2cn1 238395709 573439204 /nfs/dbraw/zinc/43/92/04/573439204.db2.gz GPWPGBMCMOIPHG-UHFFFAOYSA-N 0 0 189.174 0.811 10 0 ACAERN CC[C@H](C)CN(C)c1ncnc(N)n1 308582630 573439221 /nfs/dbraw/zinc/43/92/21/573439221.db2.gz KQMBOSFRWVISEZ-ZETCQYMHSA-N 0 0 195.270 0.936 10 0 ACAERN COC(=O)Cc1ccccc1NC=O 238396253 573439226 /nfs/dbraw/zinc/43/92/26/573439226.db2.gz NFECNPHQNRMMHY-UHFFFAOYSA-N 0 0 193.202 0.970 10 0 ACAERN CO[C@H](C)[C@H](C(=O)[O-])[C@@H](C)[NH3+] 238395122 573439239 /nfs/dbraw/zinc/43/92/39/573439239.db2.gz YUSTXBCHGMKUAJ-HSUXUTPPSA-N 0 0 161.201 0.069 10 0 ACAERN CCC(=O)[C@@H](C)NC(N)=O 83153134 573439251 /nfs/dbraw/zinc/43/92/51/573439251.db2.gz ZVTYUYODQDIFKG-SCSAIBSYSA-N 0 0 144.174 0.022 10 0 ACAERN C[C@H]1OCC[C@H]1CNC(=O)C(F)F 235596220 573439252 /nfs/dbraw/zinc/43/92/52/573439252.db2.gz GICNJURJZBXFOJ-RITPCOANSA-N 0 0 193.193 0.793 10 0 ACAERN COC1=CC[C@@H](OC)C[C@H]1O 238396333 573439263 /nfs/dbraw/zinc/43/92/63/573439263.db2.gz QPKFJCCVTRBQGL-RNFRBKRXSA-N 0 0 158.197 0.686 10 0 ACAERN CCO[C@@H](C)C[NH2+]CC(=O)[O-] 130041423 573439265 /nfs/dbraw/zinc/43/92/65/573439265.db2.gz GOWSXBJBVFIXTM-LURJTMIESA-N 0 0 161.201 0.086 10 0 ACAERN Cn1[n-]c(C[C@H]2CCCC[NH2+]2)cc1=O 107236420 573439296 /nfs/dbraw/zinc/43/92/96/573439296.db2.gz MTHPTCBOUZUHHT-MRVPVSSYSA-N 0 0 195.266 0.398 10 0 ACAERN Nc1cc2c(=O)[nH]oc2cc1F 258021949 573440234 /nfs/dbraw/zinc/44/02/34/573440234.db2.gz ODFXCJZHWQHXGU-UHFFFAOYSA-N 0 0 168.127 0.842 10 0 ACAERN CON=C1CCCN1 86455859 573439323 /nfs/dbraw/zinc/43/93/23/573439323.db2.gz FWSFUZVSSAWOCA-UHFFFAOYSA-N 0 0 114.148 0.330 10 0 ACAERN CC[C@@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107228906 573439359 /nfs/dbraw/zinc/43/93/59/573439359.db2.gz RKTPFBWPNIHBPR-BQBZGAKWSA-N 0 0 181.239 0.203 10 0 ACAERN COC(C)(C)C[C@H](O)c1cn(C)nn1 308582097 573439364 /nfs/dbraw/zinc/43/93/64/573439364.db2.gz PVHJDQDMSJWHEU-QMMMGPOBSA-N 0 0 199.254 0.664 10 0 ACAERN COC(=O)[C@@H]1COC2(CCCC2)CN1 257812874 573439374 /nfs/dbraw/zinc/43/93/74/573439374.db2.gz APQVESXSDNDXQK-QMMMGPOBSA-N 0 0 199.250 0.461 10 0 ACAERN CCNC(=O)N[C@H](C)C(C)=O 83153256 573439377 /nfs/dbraw/zinc/43/93/77/573439377.db2.gz BQEKSKNBDXWBAI-RXMQYKEDSA-N 0 0 158.201 0.283 10 0 ACAERN CCn1cnc(CN(C)C)c1 258344782 573439383 /nfs/dbraw/zinc/43/93/83/573439383.db2.gz YADXTAYQAVUCJP-UHFFFAOYSA-N 0 0 153.229 0.965 10 0 ACAERN CC(C)[C@@H](C)n1nnnc1N 86456695 573439387 /nfs/dbraw/zinc/43/93/87/573439387.db2.gz BQBJJDOXHMETEP-RXMQYKEDSA-N 0 0 155.205 0.472 10 0 ACAERN CCCS(=O)(=O)N[C@@H](C)C(C)=O 83153805 573439404 /nfs/dbraw/zinc/43/94/04/573439404.db2.gz XSHWOJGHFXRBGR-LURJTMIESA-N 0 0 193.268 0.293 10 0 ACAERN CCCNC(=O)C(C)(C)C(=O)OC 258654028 573439414 /nfs/dbraw/zinc/43/94/14/573439414.db2.gz GDJOTQZSIMQUFP-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN OCCc1nnc2cc(F)ccn12 257812689 573439431 /nfs/dbraw/zinc/43/94/31/573439431.db2.gz BSJOSVZCJMDJGI-UHFFFAOYSA-N 0 0 181.170 0.403 10 0 ACAERN COC(=O)c1cc2nncnc2cn1 238395877 573439436 /nfs/dbraw/zinc/43/94/36/573439436.db2.gz FVCOKJMVGKIMKB-UHFFFAOYSA-N 0 0 190.162 0.206 10 0 ACAERN CCN1C(=O)CCN1C[C@@H](C)CO 257813141 573439469 /nfs/dbraw/zinc/43/94/69/573439469.db2.gz BYMHVUIBTLTJEH-MRVPVSSYSA-N 0 0 186.255 0.084 10 0 ACAERN CC(=O)CN1C(=O)CC(C)CC1=O 86456606 573439483 /nfs/dbraw/zinc/43/94/83/573439483.db2.gz HXZLPEKWDUFNFJ-UHFFFAOYSA-N 0 0 183.207 0.361 10 0 ACAERN CN(N)C[C@@H](CO)c1ccccc1 257812654 573439495 /nfs/dbraw/zinc/43/94/95/573439495.db2.gz BRAZOROZJFCRSS-JTQLQIEISA-N 0 0 180.251 0.568 10 0 ACAERN CC[C@@H]1CCOC(=O)N1 257813470 573440247 /nfs/dbraw/zinc/44/02/47/573440247.db2.gz AFIFGULHNQZOBL-RXMQYKEDSA-N 0 0 129.159 0.895 10 0 ACAERN Nc1oncc1[C@H]1CCC[NH2+]1 258652211 573439515 /nfs/dbraw/zinc/43/95/15/573439515.db2.gz ZOFLSAOODQNOSZ-ZCFIWIBFSA-N 0 0 153.185 0.681 10 0 ACAERN COc1ccc2c(c1)O[C@@H](O)C2=O 238396010 573439522 /nfs/dbraw/zinc/43/95/22/573439522.db2.gz WPUGHMOAMZSJBB-SECBINFHSA-N 0 0 180.159 0.589 10 0 ACAERN CCSCC[C@@H]1NC(=O)NC1=O 126235962 573439523 /nfs/dbraw/zinc/43/95/23/573439523.db2.gz NKPPOFLHPSOEER-YFKPBYRVSA-N 0 0 188.252 0.338 10 0 ACAERN CS(=O)(=O)c1ccnc2c1CCN2 238395879 573439536 /nfs/dbraw/zinc/43/95/36/573439536.db2.gz YMKJNXZHONZXPB-UHFFFAOYSA-N 0 0 198.247 0.453 10 0 ACAERN CCc1nnc2ncc(C=O)cn12 257812690 573439544 /nfs/dbraw/zinc/43/95/44/573439544.db2.gz BSKSQHHUGWSBAR-UHFFFAOYSA-N 0 0 176.179 0.499 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]([C@H]2CCCOC2)C[NH2+]1 258344612 573439551 /nfs/dbraw/zinc/43/95/51/573439551.db2.gz YAXWXPLFRKNUTQ-CIUDSAMLSA-N 0 0 199.250 0.476 10 0 ACAERN CC(C)c1[nH][nH]c(=O)c1CO 258022269 573439618 /nfs/dbraw/zinc/43/96/18/573439618.db2.gz RQYVYEKJJWMJRJ-UHFFFAOYSA-N 0 0 156.185 0.731 10 0 ACAERN C[C@H]1C[C@@](N)(C(=O)[O-])C[N@@H+]1C1CC1 107231030 573439644 /nfs/dbraw/zinc/43/96/44/573439644.db2.gz GGSFHQKTMNUILS-RCOVLWMOSA-N 0 0 184.239 0.025 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1ccnn1C 83152347 573439650 /nfs/dbraw/zinc/43/96/50/573439650.db2.gz ZVKVPDZJALQJQY-ZCFIWIBFSA-N 0 0 195.222 0.127 10 0 ACAERN O=c1[nH]nc2ccc(O)cn12 258652312 573439653 /nfs/dbraw/zinc/43/96/53/573439653.db2.gz ZPZYJXXUMFVUTP-UHFFFAOYSA-N 0 0 151.125 0.141 10 0 ACAERN O=c1ncc2c([nH]1)COCC2 258655593 573439661 /nfs/dbraw/zinc/43/96/61/573439661.db2.gz ZWZXDDBSNNWLAO-UHFFFAOYSA-N 0 0 152.153 0.255 10 0 ACAERN OCCCc1nnc2c(n1)CCCC2 257812912 573439667 /nfs/dbraw/zinc/43/96/67/573439667.db2.gz BXVJWIPBBZKHNE-UHFFFAOYSA-N 0 0 193.250 0.675 10 0 ACAERN COc1ccc2c(c1)O[C@H](O)C2=O 238395755 573439719 /nfs/dbraw/zinc/43/97/19/573439719.db2.gz WPUGHMOAMZSJBB-VIFPVBQESA-N 0 0 180.159 0.589 10 0 ACAERN CC[C@@H](C)CN(C)c1ncnc(N)n1 308582629 573439730 /nfs/dbraw/zinc/43/97/30/573439730.db2.gz KQMBOSFRWVISEZ-SSDOTTSWSA-N 0 0 195.270 0.936 10 0 ACAERN COC(=O)N[C@@H](C)C(C)=O 83153253 573439757 /nfs/dbraw/zinc/43/97/57/573439757.db2.gz WGCMPQIYRDXABC-BYPYZUCNSA-N 0 0 145.158 0.320 10 0 ACAERN C[C@@H]1C[C@H]1N1CNC2(CC2)C1=O 124356301 573439759 /nfs/dbraw/zinc/43/97/59/573439759.db2.gz HCRDOMDCSNFHJN-RNFRBKRXSA-N 0 0 166.224 0.317 10 0 ACAERN COC(=O)c1cc2occc2n1N 238396249 573439766 /nfs/dbraw/zinc/43/97/66/573439766.db2.gz CXYZVZOEFFREOK-UHFFFAOYSA-N 0 0 180.163 0.735 10 0 ACAERN CCNC(=O)N[C@@H](C)C(C)=O 83153255 573439780 /nfs/dbraw/zinc/43/97/80/573439780.db2.gz BQEKSKNBDXWBAI-YFKPBYRVSA-N 0 0 158.201 0.283 10 0 ACAERN CC[C@@H](CON)C(=O)OC 258652158 573439784 /nfs/dbraw/zinc/43/97/84/573439784.db2.gz ZNQNACXAGTWCNC-YFKPBYRVSA-N 0 0 147.174 0.076 10 0 ACAERN Cc1ccc(C2=NC(=O)C(=O)N2)cc1 144261569 573439785 /nfs/dbraw/zinc/43/97/85/573439785.db2.gz AXYXSRVIRHIBES-UHFFFAOYSA-N 0 0 188.186 0.398 10 0 ACAERN CC[C@H](CON)C(=O)OC 258652156 573439811 /nfs/dbraw/zinc/43/98/11/573439811.db2.gz ZNQNACXAGTWCNC-RXMQYKEDSA-N 0 0 147.174 0.076 10 0 ACAERN CC(C)[C@H]1[NH2+]CCc2c1[n-][nH]c2=O 107228694 573439830 /nfs/dbraw/zinc/43/98/30/573439830.db2.gz FIPNIIJMVQVBBQ-SSDOTTSWSA-N 0 0 181.239 0.546 10 0 ACAERN Cn1[n-]c2c(c1=O)C(C)(C)[NH2+]CC2 107228875 573439846 /nfs/dbraw/zinc/43/98/46/573439846.db2.gz GZDIIDYLUJHZDH-UHFFFAOYSA-N 0 0 181.239 0.507 10 0 ACAERN CCOC(=O)[C@H](C(N)=O)C(C)(C)C 126202552 573439850 /nfs/dbraw/zinc/43/98/50/573439850.db2.gz HYZARDWRDYZMQY-LURJTMIESA-N 0 0 187.239 0.697 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cnoc1C 83152675 573439882 /nfs/dbraw/zinc/43/98/82/573439882.db2.gz ODOPHHSFAKZPIT-YFKPBYRVSA-N 0 0 196.206 0.690 10 0 ACAERN COC(=O)c1cc2nccc(C)n2n1 238395572 573439884 /nfs/dbraw/zinc/43/98/84/573439884.db2.gz BRMPJTUPERSIAG-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COc1nc(OC(C)C)cnc1N 238396018 573439926 /nfs/dbraw/zinc/43/99/26/573439926.db2.gz QBHUBUXGKCSYHG-UHFFFAOYSA-N 0 0 183.211 0.855 10 0 ACAERN Cc1cccc(Cn2nnnc2N)n1 86457078 573439973 /nfs/dbraw/zinc/43/99/73/573439973.db2.gz LIVYWQRIPDXMLU-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN CC(C)[C@@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107236710 573439975 /nfs/dbraw/zinc/43/99/75/573439975.db2.gz QTLCNUCLJPMLRN-QMMMGPOBSA-N 0 0 195.266 0.556 10 0 ACAERN COC(=O)[C@@H](N)CCCSC 126216683 573439977 /nfs/dbraw/zinc/43/99/77/573439977.db2.gz LOSGPHQEOWBISD-LURJTMIESA-N 0 0 177.269 0.630 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cc(C)no1 83152336 573439996 /nfs/dbraw/zinc/43/99/96/573439996.db2.gz BQLCIGSMPOMSLN-LURJTMIESA-N 0 0 196.206 0.690 10 0 ACAERN Cn1[n-]c(CC2CC[NH2+]CC2)cc1=O 107236454 573439999 /nfs/dbraw/zinc/43/99/99/573439999.db2.gz FFZPNVWKTXJSBC-UHFFFAOYSA-N 0 0 195.266 0.668 10 0 ACAERN COc1cccc2c(O)c[nH]c(=O)c12 238396248 573440016 /nfs/dbraw/zinc/44/00/16/573440016.db2.gz RJLVYNMBIVGUHL-UHFFFAOYSA-N 0 0 191.186 0.621 10 0 ACAERN CCC(=O)N[C@@H](C)C(C)=O 83152511 573440024 /nfs/dbraw/zinc/44/00/24/573440024.db2.gz PRVSLCJHOATCCZ-YFKPBYRVSA-N 0 0 143.186 0.490 10 0 ACAERN CC(C)[C@H](CO)[C@@H]1CCNC(=O)C1 215210480 573440030 /nfs/dbraw/zinc/44/00/30/573440030.db2.gz DMNPCAKHKWIDEQ-BDAKNGLRSA-N 0 0 185.267 0.777 10 0 ACAERN Nc1nnnn1CCC1CCCC1 86456852 573440063 /nfs/dbraw/zinc/44/00/63/573440063.db2.gz FCPAIUKZYCRLLK-UHFFFAOYSA-N 0 0 181.243 0.836 10 0 ACAERN C[C@H]1C[C@@H]1N1CNC2(CC2)C1=O 124356077 573440071 /nfs/dbraw/zinc/44/00/71/573440071.db2.gz HCRDOMDCSNFHJN-BQBZGAKWSA-N 0 0 166.224 0.317 10 0 ACAERN C[C@@H](c1ccsc1)n1nnnc1N 86457117 573440086 /nfs/dbraw/zinc/44/00/86/573440086.db2.gz OIVPFZXROMJBBK-YFKPBYRVSA-N 0 0 195.251 0.926 10 0 ACAERN CC(=O)C[C@H](C)[C@@H]1CCO[C@@H]1O 238395550 573440088 /nfs/dbraw/zinc/44/00/88/573440088.db2.gz HFAVEHVSPWVXQX-XVYDVKMFSA-N 0 0 172.224 0.957 10 0 ACAERN CS(=O)(=O)c1cnc2c(c1)CCN2 238395915 573440110 /nfs/dbraw/zinc/44/01/10/573440110.db2.gz GGNYUOVWBZMLPV-UHFFFAOYSA-N 0 0 198.247 0.453 10 0 ACAERN OCC[C@H](CO)Nc1cc[nH]c1 258651875 573440224 /nfs/dbraw/zinc/44/02/24/573440224.db2.gz GNODNFUINYPSOX-MRVPVSSYSA-N 0 0 170.212 0.170 10 0 ACAERN C[C@@H]([NH3+])c1nncc(C2CC2)n1 258652283 573440132 /nfs/dbraw/zinc/44/01/32/573440132.db2.gz ZPLJWSQVORRKGD-RXMQYKEDSA-N 0 0 164.212 0.769 10 0 ACAERN COC(=O)c1cc2ncc(C)cn2n1 238395340 573440147 /nfs/dbraw/zinc/44/01/47/573440147.db2.gz GVFNGZRNNWQESB-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN CC1(n2nnnc2N)CCCCC1 86457038 573440225 /nfs/dbraw/zinc/44/02/25/573440225.db2.gz QOAXGUNBTMJZDH-UHFFFAOYSA-N 0 0 181.243 0.935 10 0 ACAERN CC(C)[C@H](CO)[C@@H]1CCC(=O)NC1 215210274 573440154 /nfs/dbraw/zinc/44/01/54/573440154.db2.gz WTYFEOFSAZTYBW-BDAKNGLRSA-N 0 0 185.267 0.777 10 0 ACAERN COc1cc(O)cc2c1OCC2=O 238395530 573440160 /nfs/dbraw/zinc/44/01/60/573440160.db2.gz PUMUWEDXLQZANH-UHFFFAOYSA-N 0 0 180.159 0.976 10 0 ACAERN CCCN(c1ncnc(N)n1)C1CC1 308582312 573440162 /nfs/dbraw/zinc/44/01/62/573440162.db2.gz KKHJAZFRIPWZIO-UHFFFAOYSA-N 0 0 193.254 0.833 10 0 ACAERN C[C@@H](O)C[C@@H](O)CF 238395638 573440166 /nfs/dbraw/zinc/44/01/66/573440166.db2.gz BQQKMXWUVBBFSB-RFZPGFLSSA-N 0 0 122.139 0.088 10 0 ACAERN C[C@@H](c1ccccn1)n1nnnc1N 86456812 573440168 /nfs/dbraw/zinc/44/01/68/573440168.db2.gz UKCFRONJYQOSPY-LURJTMIESA-N 0 0 190.210 0.260 10 0 ACAERN CC(C)[C@@H](CO)[C@H]1CCNC(=O)C1 215210525 573440197 /nfs/dbraw/zinc/44/01/97/573440197.db2.gz DMNPCAKHKWIDEQ-DTWKUNHWSA-N 0 0 185.267 0.777 10 0 ACAERN Cc1cc(F)cc(-n2nnnc2N)c1 86457286 573441410 /nfs/dbraw/zinc/44/14/10/573441410.db2.gz NSDIMBPVLPPLMN-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN CC(C)[C@@H](CO)[C@H]1CCC(=O)NC1 215210326 573440806 /nfs/dbraw/zinc/44/08/06/573440806.db2.gz WTYFEOFSAZTYBW-DTWKUNHWSA-N 0 0 185.267 0.777 10 0 ACAERN C[N@@H+]1C[C@@H](F)[C@H](CCC(=O)[O-])C1 257813567 573441612 /nfs/dbraw/zinc/44/16/12/573441612.db2.gz CDWCJQAQHIENDA-RNFRBKRXSA-N 0 0 175.203 0.751 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1ccccn1 83152644 573440820 /nfs/dbraw/zinc/44/08/20/573440820.db2.gz WNSBPSRXBOBVOM-SSDOTTSWSA-N 0 0 192.218 0.789 10 0 ACAERN CCS(=O)(=O)NCc1cc[nH]c1 74989005 573440822 /nfs/dbraw/zinc/44/08/22/573440822.db2.gz AUJCXUDJHWWODL-UHFFFAOYSA-N 0 0 188.252 0.454 10 0 ACAERN CC1(C)C[C@@H]1n1nnnc1N 86457047 573440830 /nfs/dbraw/zinc/44/08/30/573440830.db2.gz SCJLQKSYJBOTTF-BYPYZUCNSA-N 0 0 153.189 0.226 10 0 ACAERN Cc1ccc2c([n+]1[O-])OCCO2 118897242 573440850 /nfs/dbraw/zinc/44/08/50/573440850.db2.gz ALORCYXBVANDDG-UHFFFAOYSA-N 0 0 167.164 0.400 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccn[nH]1 83166256 573440853 /nfs/dbraw/zinc/44/08/53/573440853.db2.gz HSURSVVNPRBHMJ-YFKPBYRVSA-N 0 0 181.195 0.117 10 0 ACAERN Cc1ccc(Cn2nnnc2N)s1 86457059 573440857 /nfs/dbraw/zinc/44/08/57/573440857.db2.gz BFVBKWOLPCYNJJ-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN C[C@@H]1C[C@](N)(C(=O)[O-])C[N@@H+]1C1CC1 107231022 573440867 /nfs/dbraw/zinc/44/08/67/573440867.db2.gz GGSFHQKTMNUILS-HZGVNTEJSA-N 0 0 184.239 0.025 10 0 ACAERN C[C@H]1SCC[C@@H]1[N@H+](C)CC(=O)[O-] 235597333 573440900 /nfs/dbraw/zinc/44/09/00/573440900.db2.gz KHBXRTQLWXMMMH-RQJHMYQMSA-N 0 0 189.280 0.897 10 0 ACAERN CC1(C)C(Cn2nnnc2N)C1(C)C 86457297 573440902 /nfs/dbraw/zinc/44/09/02/573440902.db2.gz PQEILBRDWZEETA-UHFFFAOYSA-N 0 0 195.270 0.938 10 0 ACAERN C[C@@H](C1CC1)n1nnnc1N 86456814 573440907 /nfs/dbraw/zinc/44/09/07/573440907.db2.gz AVAHSSGRVXVECN-BYPYZUCNSA-N 0 0 153.189 0.226 10 0 ACAERN CS(=O)(=O)NCc1cc[nH]c1 74989004 573440919 /nfs/dbraw/zinc/44/09/19/573440919.db2.gz ZVTFGVLMSKQFBM-UHFFFAOYSA-N 0 0 174.225 0.064 10 0 ACAERN O=C1O[C@@H]2CCC[C@@H]2N1CCO 258655500 573440933 /nfs/dbraw/zinc/44/09/33/573440933.db2.gz ZWNMGKLVXBCLDZ-NKWVEPMBSA-N 0 0 171.196 0.352 10 0 ACAERN Nc1nnnn1CCc1ccsc1 86456899 573441626 /nfs/dbraw/zinc/44/16/26/573441626.db2.gz KNUSTTREMBBCER-UHFFFAOYSA-N 0 0 195.251 0.560 10 0 ACAERN Nc1nnnn1-c1ccsc1 86457283 573441007 /nfs/dbraw/zinc/44/10/07/573441007.db2.gz HKZCWNCCTXZLDC-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN CC(C)C[C@H]1[NH2+]CCc2c1[n-][nH]c2=O 107236778 573441012 /nfs/dbraw/zinc/44/10/12/573441012.db2.gz ALSZWMXMJFMMLJ-HTQZYQBOSA-N 0 0 195.266 0.496 10 0 ACAERN C[C@@H]1N[C@@H](C(C)(C)C)NC(=O)[C@@H]1F 238397013 573441042 /nfs/dbraw/zinc/44/10/42/573441042.db2.gz XSTPQIVFADSTKB-SHYZEUOFSA-N 0 0 188.246 0.805 10 0 ACAERN Cc1nc(Cn2nnnc2N)cs1 86456954 573441079 /nfs/dbraw/zinc/44/10/79/573441079.db2.gz XOHADGVHEVWBES-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN CC(=O)CNC(=O)NC(C)(C)C 83153178 573441087 /nfs/dbraw/zinc/44/10/87/573441087.db2.gz HYWDASZQHZNPPP-UHFFFAOYSA-N 0 0 172.228 0.673 10 0 ACAERN COCOCC/C=C/CO 144225530 573441132 /nfs/dbraw/zinc/44/11/32/573441132.db2.gz QYZHFKDERQWBPS-NSCUHMNNSA-N 0 0 146.186 0.546 10 0 ACAERN CN1NC=C2C(=O)CCC[C@@H]21 118896165 573441162 /nfs/dbraw/zinc/44/11/62/573441162.db2.gz CJQNGRSHDFFRKC-BQBZGAKWSA-N 0 0 152.197 0.655 10 0 ACAERN COCC(=O)C1(C(C)=O)CC1 238397933 573441165 /nfs/dbraw/zinc/44/11/65/573441165.db2.gz RGWFBLZUQHBMDP-UHFFFAOYSA-N 0 0 156.181 0.571 10 0 ACAERN COC(=O)[C@H](N)CC(=O)C1CCC1 257813576 573441176 /nfs/dbraw/zinc/44/11/76/573441176.db2.gz CEHRMZAQYKDTMD-SSDOTTSWSA-N 0 0 185.223 0.246 10 0 ACAERN O=Cc1nc2c(c(=O)[n-]1)COC2 258652228 573441200 /nfs/dbraw/zinc/44/12/00/573441200.db2.gz ZOORQZFKSYWDDO-UHFFFAOYSA-N 0 0 166.136 0.025 10 0 ACAERN C[C@H](c1ccncc1)n1nnnc1N 86456811 573441201 /nfs/dbraw/zinc/44/12/01/573441201.db2.gz LYDQJBFBSWQNKV-ZCFIWIBFSA-N 0 0 190.210 0.260 10 0 ACAERN O=S1(=O)CC[C@H](C[C@@H](F)CO)C1 257813360 573441203 /nfs/dbraw/zinc/44/12/03/573441203.db2.gz CEAKDJIPGAFTRN-RNFRBKRXSA-N 0 0 196.243 0.142 10 0 ACAERN CC(C)[C@@H]1C[C@H](O)CC(=O)N1 210185330 573441211 /nfs/dbraw/zinc/44/12/11/573441211.db2.gz PTHHFRHPVDKOBQ-BQBZGAKWSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@H](c1cccnc1)n1nnnc1N 86456809 573441213 /nfs/dbraw/zinc/44/12/13/573441213.db2.gz QYTGXEFZCFMKQO-ZCFIWIBFSA-N 0 0 190.210 0.260 10 0 ACAERN Nc1nc([C@@H]2CSCCN2)no1 257813574 573441215 /nfs/dbraw/zinc/44/12/15/573441215.db2.gz CEBBARGQLKHFGJ-BYPYZUCNSA-N 0 0 186.240 0.029 10 0 ACAERN Cc1ccn2nc([C@@H](N)CO)nc2c1 259451713 573441216 /nfs/dbraw/zinc/44/12/16/573441216.db2.gz KOEWPZNOOLOIKX-ZETCQYMHSA-N 0 0 192.222 0.030 10 0 ACAERN CC[C@@H](C)[C@@H](C)n1nnnc1N 86456869 573441235 /nfs/dbraw/zinc/44/12/35/573441235.db2.gz AMVYVEDOCDZZTH-PHDIDXHHSA-N 0 0 169.232 0.862 10 0 ACAERN CC[C@H](C)[C@@H](C)n1nnnc1N 86456870 573441265 /nfs/dbraw/zinc/44/12/65/573441265.db2.gz AMVYVEDOCDZZTH-NTSWFWBYSA-N 0 0 169.232 0.862 10 0 ACAERN O=C(NCc1cc[nH]c1)[C@H]1CCCO1 74988906 573441268 /nfs/dbraw/zinc/44/12/68/573441268.db2.gz NRUOWBUZRXCYLC-SECBINFHSA-N 0 0 194.234 0.810 10 0 ACAERN Nc1oncc1[C@@H]1CCC[NH2+]1 258652209 573441310 /nfs/dbraw/zinc/44/13/10/573441310.db2.gz ZOFLSAOODQNOSZ-LURJTMIESA-N 0 0 153.185 0.681 10 0 ACAERN COC(=O)c1noc2cnc(C)nc12 259450931 573441332 /nfs/dbraw/zinc/44/13/32/573441332.db2.gz NYHLVZAEJQMFSB-UHFFFAOYSA-N 0 0 193.162 0.713 10 0 ACAERN CONC(=O)N[C@H](CO)CC1CC1 308390833 573441335 /nfs/dbraw/zinc/44/13/35/573441335.db2.gz ZIXDCDFFPMYALY-ZETCQYMHSA-N 0 0 188.227 0.008 10 0 ACAERN C[C@@H]1C=CCCC1(CO)CO 144246630 573441348 /nfs/dbraw/zinc/44/13/48/573441348.db2.gz SCPGOSVSKNEHLA-MRVPVSSYSA-N 0 0 156.225 0.944 10 0 ACAERN CC[C@@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107228852 573441368 /nfs/dbraw/zinc/44/13/68/573441368.db2.gz RTRVRXTYQRCZLQ-ZETCQYMHSA-N 0 0 181.239 0.310 10 0 ACAERN CC(C)[C@H](CO)CN(C)N 258657308 573441383 /nfs/dbraw/zinc/44/13/83/573441383.db2.gz ZZKALHNWSRWZNR-ZETCQYMHSA-N 0 0 146.234 0.056 10 0 ACAERN C[C@H]1CCC[C@@H]1n1nnnc1N 86457143 573441422 /nfs/dbraw/zinc/44/14/22/573441422.db2.gz CSTLANRUDVFTGG-WDSKDSINSA-N 0 0 167.216 0.616 10 0 ACAERN OC[C@H]1CCSCC[C@@H]1O 258652131 573441427 /nfs/dbraw/zinc/44/14/27/573441427.db2.gz ZNLSLFANTJYHIO-RQJHMYQMSA-N 0 0 162.254 0.483 10 0 ACAERN C[C@@](CO)(CON)c1ccc(F)cc1 257813754 573441433 /nfs/dbraw/zinc/44/14/33/573441433.db2.gz BARGGWLEWBPTAX-SNVBAGLBSA-N 0 0 199.225 0.966 10 0 ACAERN O=C1N=C(c2ccccc2)NC1=O 144261346 573441466 /nfs/dbraw/zinc/44/14/66/573441466.db2.gz RWQOPLHRIHOFEX-UHFFFAOYSA-N 0 0 174.159 0.090 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@H](C)CO)N1 257813460 573441497 /nfs/dbraw/zinc/44/14/97/573441497.db2.gz CBAUFULJJVKWRR-YUMQZZPRSA-N 0 0 186.255 0.130 10 0 ACAERN CC(C)[C@H](C)Cn1nnnc1N 86457222 573441508 /nfs/dbraw/zinc/44/15/08/573441508.db2.gz JXZCSHPDQFJURE-ZCFIWIBFSA-N 0 0 169.232 0.547 10 0 ACAERN COC(=O)[C@@H](N)CC(=O)C1CCC1 257813577 573441535 /nfs/dbraw/zinc/44/15/35/573441535.db2.gz CEHRMZAQYKDTMD-ZETCQYMHSA-N 0 0 185.223 0.246 10 0 ACAERN C[C@@H](CO)CN1C(=O)C[C@@H](C)C1=O 83220542 573442716 /nfs/dbraw/zinc/44/27/16/573442716.db2.gz FHMSSFIGLMVGDW-RNFRBKRXSA-N 0 0 185.223 0.010 10 0 ACAERN CC(C)C[C@@H](C)n1nnnc1N 86456801 573442437 /nfs/dbraw/zinc/44/24/37/573442437.db2.gz HDBXLIHKFNWFKH-ZCFIWIBFSA-N 0 0 169.232 0.862 10 0 ACAERN COCC(=O)C1CCC(=O)CC1 238397968 573442439 /nfs/dbraw/zinc/44/24/39/573442439.db2.gz OLBNPZHAYKXQBR-UHFFFAOYSA-N 0 0 170.208 0.961 10 0 ACAERN Cc1ccccc1Cn1nnnc1N 86456849 573442443 /nfs/dbraw/zinc/44/24/43/573442443.db2.gz ITYKFUBESDGPEV-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN CC(=O)CN1O[C@@](C)(C2CC2)CC1=O 257813619 573442473 /nfs/dbraw/zinc/44/24/73/573442473.db2.gz CFYORORENRYSLX-SNVBAGLBSA-N 0 0 197.234 0.908 10 0 ACAERN CC[C@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107228869 573442491 /nfs/dbraw/zinc/44/24/91/573442491.db2.gz MHMUMQVUJNDIEX-SSDOTTSWSA-N 0 0 181.239 0.723 10 0 ACAERN CCOC(=O)NCc1ccc(N)nc1 308390278 573442513 /nfs/dbraw/zinc/44/25/13/573442513.db2.gz IVYKDZBNMQMUHC-UHFFFAOYSA-N 0 0 195.222 0.910 10 0 ACAERN CONC(=O)N[C@@H](CO)CC1CC1 308390828 573442523 /nfs/dbraw/zinc/44/25/23/573442523.db2.gz ZIXDCDFFPMYALY-SSDOTTSWSA-N 0 0 188.227 0.008 10 0 ACAERN C[C@@H](CNC(=O)[C@@H](C)O)C(F)(F)F 308390220 573442528 /nfs/dbraw/zinc/44/25/28/573442528.db2.gz XTHYNHICZMCSBN-CRCLSJGQSA-N 0 0 199.172 0.682 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@@H](C)CO)N1 257813458 573442539 /nfs/dbraw/zinc/44/25/39/573442539.db2.gz CBAUFULJJVKWRR-SFYZADRCSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@H](CC1CC1)n1nnnc1N 86457182 573442552 /nfs/dbraw/zinc/44/25/52/573442552.db2.gz SMMFOUFAKABCOE-RXMQYKEDSA-N 0 0 167.216 0.616 10 0 ACAERN CO[C@H]1CC=C(CC(N)=O)CC1 238397048 573442584 /nfs/dbraw/zinc/44/25/84/573442584.db2.gz BAQSRXCFLOULSH-QMMMGPOBSA-N 0 0 169.224 0.987 10 0 ACAERN Cc1ccc(CNC(C)(C)C(N)=O)o1 40674019 573442604 /nfs/dbraw/zinc/44/26/04/573442604.db2.gz FXDLROQIZVRYAP-UHFFFAOYSA-N 0 0 196.250 0.942 10 0 ACAERN C[C@@H](c1ccncc1)n1nnnc1N 86456810 573442609 /nfs/dbraw/zinc/44/26/09/573442609.db2.gz LYDQJBFBSWQNKV-LURJTMIESA-N 0 0 190.210 0.260 10 0 ACAERN CC(C)(NCc1ccccn1)C(N)=O 40674290 573442627 /nfs/dbraw/zinc/44/26/27/573442627.db2.gz OLAHBSAFLPLUKP-UHFFFAOYSA-N 0 0 193.250 0.435 10 0 ACAERN C[C@H](O)C(=O)OC[C@]1(C)CCOC1 308390162 573442631 /nfs/dbraw/zinc/44/26/31/573442631.db2.gz XMYVVCAMLYFKKZ-IONNQARKSA-N 0 0 188.223 0.337 10 0 ACAERN CO[C@H](C)c1[nH]c(=O)[nH]c(=O)c1C 238396834 573442632 /nfs/dbraw/zinc/44/26/32/573442632.db2.gz LEMGWKXEZBZNFL-RXMQYKEDSA-N 0 0 184.195 0.079 10 0 ACAERN COC[C@@H](C)CC(=O)c1cnn(C)n1 308586336 573442635 /nfs/dbraw/zinc/44/26/35/573442635.db2.gz SAOIGEAJVUCRMV-ZETCQYMHSA-N 0 0 197.238 0.670 10 0 ACAERN CC(=O)[C@@H]1CC[C@@H](C[C@@H](C)O)O1 238396751 573442675 /nfs/dbraw/zinc/44/26/75/573442675.db2.gz KEMAFEYJGRBUMN-YEPSODPASA-N 0 0 172.224 0.894 10 0 ACAERN C[C@H](c1cccs1)n1nnnc1N 86456821 573442688 /nfs/dbraw/zinc/44/26/88/573442688.db2.gz MKMCTOFTBYPYGA-RXMQYKEDSA-N 0 0 195.251 0.926 10 0 ACAERN COc1cccc2c1[C@@H](O)N=CN2 238397472 573442700 /nfs/dbraw/zinc/44/27/00/573442700.db2.gz ABCZPKGXVRPMLO-SECBINFHSA-N 0 0 178.191 0.949 10 0 ACAERN C[C@H](CO)CN1C(=O)CCCC1=O 83220532 573442742 /nfs/dbraw/zinc/44/27/42/573442742.db2.gz PZNKCNXABIAPOQ-ZETCQYMHSA-N 0 0 185.223 0.154 10 0 ACAERN COC(=O)c1cc2snnc2[nH]1 238397046 573442748 /nfs/dbraw/zinc/44/27/48/573442748.db2.gz BORYQKOSGJBPRL-UHFFFAOYSA-N 0 0 183.192 0.806 10 0 ACAERN C[C@@H]1CCCC[C@]12NCC(=O)NC2=O 238397871 573443041 /nfs/dbraw/zinc/44/30/41/573443041.db2.gz NWXURILXCDOMOM-XCBNKYQSSA-N 0 0 196.250 0.181 10 0 ACAERN C[C@@H](c1ccco1)n1nnnc1N 86456822 573443042 /nfs/dbraw/zinc/44/30/42/573443042.db2.gz HDWKJZLNACASJR-YFKPBYRVSA-N 0 0 179.183 0.458 10 0 ACAERN C[C@H](Cc1ccco1)n1nnnc1N 86456891 573442790 /nfs/dbraw/zinc/44/27/90/573442790.db2.gz LXIYIZXRLPZHNU-ZCFIWIBFSA-N 0 0 193.210 0.652 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@@H](C)CO)N1 257813454 573442795 /nfs/dbraw/zinc/44/27/95/573442795.db2.gz CBAUFULJJVKWRR-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN COC(=O)NCc1cc[nH]c1 74988966 573442807 /nfs/dbraw/zinc/44/28/07/573442807.db2.gz HDHOQOTYFUJNDU-UHFFFAOYSA-N 0 0 154.169 0.871 10 0 ACAERN O=C(NCc1cc[nH]c1)[C@@H]1CCCO1 74988905 573442828 /nfs/dbraw/zinc/44/28/28/573442828.db2.gz NRUOWBUZRXCYLC-VIFPVBQESA-N 0 0 194.234 0.810 10 0 ACAERN CO[C@H](C)c1nc(N)nc(Cl)n1 238397198 573442841 /nfs/dbraw/zinc/44/28/41/573442841.db2.gz ZCFCMMWEELFBLF-GSVOUGTGSA-N 0 0 188.618 0.815 10 0 ACAERN C/C=C/C=C/C(=O)NC[C@H](C)CO 83216447 573442844 /nfs/dbraw/zinc/44/28/44/573442844.db2.gz ZSDUFBAKOWFKQQ-RPOIFPIJSA-N 0 0 183.251 0.863 10 0 ACAERN COC(=O)c1cc(O)n2ccnc2c1 257813369 573442857 /nfs/dbraw/zinc/44/28/57/573442857.db2.gz CEIKYTGHZOQOFC-UHFFFAOYSA-N 0 0 192.174 0.827 10 0 ACAERN CC1(C)C[C@H]1n1nnnc1N 86457048 573442883 /nfs/dbraw/zinc/44/28/83/573442883.db2.gz SCJLQKSYJBOTTF-SCSAIBSYSA-N 0 0 153.189 0.226 10 0 ACAERN C[C@@H]1CC[C@@H](n2nnnc2N)[C@@H]1C 86457245 573442922 /nfs/dbraw/zinc/44/29/22/573442922.db2.gz XXULUXKLOKWZPF-FSDSQADBSA-N 0 0 181.243 0.862 10 0 ACAERN O=S1(=O)CC[C@H](C[C@H](F)CO)C1 257813361 573442963 /nfs/dbraw/zinc/44/29/63/573442963.db2.gz CEAKDJIPGAFTRN-RQJHMYQMSA-N 0 0 196.243 0.142 10 0 ACAERN C[C@@H]1CC[C@H](n2nnnc2N)[C@@H]1C 86457243 573442972 /nfs/dbraw/zinc/44/29/72/573442972.db2.gz XXULUXKLOKWZPF-QYNIQEEDSA-N 0 0 181.243 0.862 10 0 ACAERN C[C@H](CO)CNc1ncc(N)cn1 83219033 573443013 /nfs/dbraw/zinc/44/30/13/573443013.db2.gz AGJDWECHARYJQU-LURJTMIESA-N 0 0 182.227 0.099 10 0 ACAERN O=C1OC=C[C@@H]1SCCCO 118910189 573443014 /nfs/dbraw/zinc/44/30/14/573443014.db2.gz NGXHEBATMMPVTP-LURJTMIESA-N 0 0 174.221 0.541 10 0 ACAERN C[C@@H]1CCC[C@H]1n1nnnc1N 86457144 573443652 /nfs/dbraw/zinc/44/36/52/573443652.db2.gz CSTLANRUDVFTGG-PHDIDXHHSA-N 0 0 167.216 0.616 10 0 ACAERN CC[C@H](O)CCCn1ccncc1=O 308586121 573443653 /nfs/dbraw/zinc/44/36/53/573443653.db2.gz MJFVZRJRLIKREB-VIFPVBQESA-N 0 0 196.250 0.794 10 0 ACAERN C[C@@H](F)[C@@H]1COCCN1 107255908 573443655 /nfs/dbraw/zinc/44/36/55/573443655.db2.gz NQZOFUUJEBQTLG-RITPCOANSA-N 0 0 133.166 0.333 10 0 ACAERN Cc1nn(C)c(NC[C@@H](C)CO)c1N 83219359 573443692 /nfs/dbraw/zinc/44/36/92/573443692.db2.gz PUGPMZINSXNLNF-ZCFIWIBFSA-N 0 0 198.270 0.351 10 0 ACAERN CNC(=O)Nc1c(C)n[nH]c1C 107240197 573443696 /nfs/dbraw/zinc/44/36/96/573443696.db2.gz WNXXVRHKUZORJZ-UHFFFAOYSA-N 0 0 168.200 0.778 10 0 ACAERN COC(=O)[C@H](C)N[C@@H](C)c1ccon1 308587217 573443705 /nfs/dbraw/zinc/44/37/05/573443705.db2.gz IUUBSYSVMROVPW-BQBZGAKWSA-N 0 0 198.222 0.887 10 0 ACAERN C[C@@H](c1cccs1)n1nnnc1N 86456820 573443708 /nfs/dbraw/zinc/44/37/08/573443708.db2.gz MKMCTOFTBYPYGA-YFKPBYRVSA-N 0 0 195.251 0.926 10 0 ACAERN COC(=O)c1ccc(OC)cc1NN 238396901 573443734 /nfs/dbraw/zinc/44/37/34/573443734.db2.gz WSTPKWZZRAJWFK-UHFFFAOYSA-N 0 0 196.206 0.767 10 0 ACAERN CS[C@H]1N[C@H]2CCC=C[C@H]2N1 238397529 573443740 /nfs/dbraw/zinc/44/37/40/573443740.db2.gz SRGRWFBERREKNZ-GJMOJQLCSA-N 0 0 170.281 0.913 10 0 ACAERN Cc1csc(Cn2nnnc2N)n1 86456955 573443743 /nfs/dbraw/zinc/44/37/43/573443743.db2.gz WZDXOBLHCNKVNK-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN CC(C)(CCO)NC(=O)n1ccnc1 126267111 573443753 /nfs/dbraw/zinc/44/37/53/573443753.db2.gz SNUMYAXMUJFYBE-UHFFFAOYSA-N 0 0 197.238 0.602 10 0 ACAERN C[C@H](CO)CNc1ccc(N)nc1 83219177 573443788 /nfs/dbraw/zinc/44/37/88/573443788.db2.gz HYCJTSDWTHFECO-ZETCQYMHSA-N 0 0 181.239 0.704 10 0 ACAERN Cc1ccc(N[C@H](CO)CCO)o1 258657674 573443806 /nfs/dbraw/zinc/44/38/06/573443806.db2.gz HASIEKQGCFGFJB-QMMMGPOBSA-N 0 0 185.223 0.743 10 0 ACAERN COC[C@H](C)CC(=O)c1cnn(C)n1 308586335 573443813 /nfs/dbraw/zinc/44/38/13/573443813.db2.gz SAOIGEAJVUCRMV-SSDOTTSWSA-N 0 0 197.238 0.670 10 0 ACAERN Nc1noc(CF)n1 257813390 573443840 /nfs/dbraw/zinc/44/38/40/573443840.db2.gz ABLNWVMRGLUIGM-UHFFFAOYSA-N 0 0 117.083 0.121 10 0 ACAERN CCn1cnc([C@H](O)[C@@H]2C[C@@H]2OC)c1 689954731 573443850 /nfs/dbraw/zinc/44/38/50/573443850.db2.gz JDYDZBJSWWRXSS-FKTZTGRPSA-N 0 0 196.250 0.971 10 0 ACAERN CC(N)=CC(=O)OCC1CC1 142499725 573443895 /nfs/dbraw/zinc/44/38/95/573443895.db2.gz RUDRVSMQWQFNJU-XQRVVYSFSA-N 0 0 155.197 0.802 10 0 ACAERN COc1ccc2c(n1)OCC(=O)C2 238396979 573443912 /nfs/dbraw/zinc/44/39/12/573443912.db2.gz UNLXZGPAVSCZES-UHFFFAOYSA-N 0 0 179.175 0.594 10 0 ACAERN CC(C)n1n[o+]c([O-])c1C=O 83250876 573443914 /nfs/dbraw/zinc/44/39/14/573443914.db2.gz KOWCDXAPOUBDDA-UHFFFAOYSA-O 0 0 157.149 0.061 10 0 ACAERN CCOC(=O)[C@H](CC)c1cn(C)nn1 308587162 573443943 /nfs/dbraw/zinc/44/39/43/573443943.db2.gz SOUBJMUYRODQIE-SSDOTTSWSA-N 0 0 197.238 0.872 10 0 ACAERN C[C@@H](CO)CN1C(=O)CCCC1=O 83220533 573443954 /nfs/dbraw/zinc/44/39/54/573443954.db2.gz PZNKCNXABIAPOQ-SSDOTTSWSA-N 0 0 185.223 0.154 10 0 ACAERN CO[C@H](C)[C@@H]1C(=N)NC(=O)[C@@H]1C 238396559 573443966 /nfs/dbraw/zinc/44/39/66/573443966.db2.gz UNEWDMYDHTUUKH-HSUXUTPPSA-N 0 0 170.212 0.381 10 0 ACAERN C[C@H](CO)CNc1ccncn1 83220421 573444003 /nfs/dbraw/zinc/44/40/03/573444003.db2.gz VFQHSJPKONFBNC-ZETCQYMHSA-N 0 0 167.212 0.517 10 0 ACAERN O=S1(=O)CC[C@@H](C[C@@H](F)CO)C1 257813359 573444009 /nfs/dbraw/zinc/44/40/09/573444009.db2.gz CEAKDJIPGAFTRN-NKWVEPMBSA-N 0 0 196.243 0.142 10 0 ACAERN C[C@@H](CO)CNc1ccncn1 83220422 573444014 /nfs/dbraw/zinc/44/40/14/573444014.db2.gz VFQHSJPKONFBNC-SSDOTTSWSA-N 0 0 167.212 0.517 10 0 ACAERN CS(=O)(=O)n1ccc2nccnc21 238397086 573444052 /nfs/dbraw/zinc/44/40/52/573444052.db2.gz SSGDROWGNCLTPE-UHFFFAOYSA-N 0 0 197.219 0.239 10 0 ACAERN Cc1ccc(NN)o1 259103298 573444053 /nfs/dbraw/zinc/44/40/53/573444053.db2.gz FFJPEEOTYDXUPJ-UHFFFAOYSA-N 0 0 112.132 0.874 10 0 ACAERN COc1ccc(F)cc1NC(=O)C=O 258654321 573444066 /nfs/dbraw/zinc/44/40/66/573444066.db2.gz HIEJWPSCSGGNIX-UHFFFAOYSA-N 0 0 197.165 0.972 10 0 ACAERN CO[C@H](C)[C@@H]1C(=S)NC(=O)[C@@H]1C 238396582 573444077 /nfs/dbraw/zinc/44/40/77/573444077.db2.gz QKDGBWKWSCSXET-HSUXUTPPSA-N 0 0 187.264 0.731 10 0 ACAERN COc1cccc2c1OC[C@H](O)CO2 238397840 573444710 /nfs/dbraw/zinc/44/47/10/573444710.db2.gz KQTIASVYNHVNBV-SSDOTTSWSA-N 0 0 196.202 0.827 10 0 ACAERN C[C@@H](CO)CNC(=O)C(F)(F)F 83216241 573444139 /nfs/dbraw/zinc/44/41/39/573444139.db2.gz VIOVRBSUHYUKTI-SCSAIBSYSA-N 0 0 185.145 0.293 10 0 ACAERN Nc1cnc2c3c(nn2c1)CCC3 257813549 573444159 /nfs/dbraw/zinc/44/41/59/573444159.db2.gz CDKMNJOZFBCAEX-UHFFFAOYSA-N 0 0 174.207 0.800 10 0 ACAERN NC(=O)c1nccc(C2CCC2)n1 259450576 573444714 /nfs/dbraw/zinc/44/47/14/573444714.db2.gz JGBNJGSATCVUAI-UHFFFAOYSA-N 0 0 177.207 0.843 10 0 ACAERN NOCc1cnnn1-c1ccccc1 258657782 573444715 /nfs/dbraw/zinc/44/47/15/573444715.db2.gz MAOHWRKKVPZNSR-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN COC(=O)[C@@H](C)C[C@@H]1CCC(=O)NC1 215547088 573444223 /nfs/dbraw/zinc/44/42/23/573444223.db2.gz FXJOTTMBELIDDT-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN CO[C@@H]1CCC(=O)C[C@H](O)C1 238396688 573444227 /nfs/dbraw/zinc/44/42/27/573444227.db2.gz BAIZSTXYGZJNEW-JGVFFNPUSA-N 0 0 158.197 0.505 10 0 ACAERN C[C@H](F)[C@@H]1COCCN1 107255904 573444717 /nfs/dbraw/zinc/44/47/17/573444717.db2.gz NQZOFUUJEBQTLG-WDSKDSINSA-N 0 0 133.166 0.333 10 0 ACAERN CC(C)CC1=CC(=O)N[C@@H]1O 144226442 573444259 /nfs/dbraw/zinc/44/42/59/573444259.db2.gz XGWVPIJVTUQESS-MRVPVSSYSA-N 0 0 155.197 0.407 10 0 ACAERN C[C@@H](CO)CNc1ncc(N)cn1 83219034 573444264 /nfs/dbraw/zinc/44/42/64/573444264.db2.gz AGJDWECHARYJQU-ZCFIWIBFSA-N 0 0 182.227 0.099 10 0 ACAERN CC[C@H]1CCOC(=O)N1 257813472 573444279 /nfs/dbraw/zinc/44/42/79/573444279.db2.gz AFIFGULHNQZOBL-YFKPBYRVSA-N 0 0 129.159 0.895 10 0 ACAERN C[C@](CO)(CON)c1ccc(F)cc1 257813753 573444284 /nfs/dbraw/zinc/44/42/84/573444284.db2.gz BARGGWLEWBPTAX-JTQLQIEISA-N 0 0 199.225 0.966 10 0 ACAERN CONC(=O)N1CCC[C@H]1CCO 308390058 573444300 /nfs/dbraw/zinc/44/43/00/573444300.db2.gz ZAEWMTQKYHNVSY-ZETCQYMHSA-N 0 0 188.227 0.104 10 0 ACAERN C[C@H](CO)CNC(=O)C(F)(F)F 83216239 573444378 /nfs/dbraw/zinc/44/43/78/573444378.db2.gz VIOVRBSUHYUKTI-BYPYZUCNSA-N 0 0 185.145 0.293 10 0 ACAERN C[C@H](O)C(=O)OC[C@@]1(C)CCOC1 308390161 573444386 /nfs/dbraw/zinc/44/43/86/573444386.db2.gz XMYVVCAMLYFKKZ-CBAPKCEASA-N 0 0 188.223 0.337 10 0 ACAERN C[C@H]1CC(=O)N(CCO)[C@H]1C 214565359 573444389 /nfs/dbraw/zinc/44/43/89/573444389.db2.gz QGHGFRMRTDFSDG-BQBZGAKWSA-N 0 0 157.213 0.236 10 0 ACAERN CC(=O)CN1O[C@](C)(C2CC2)CC1=O 257813618 573444405 /nfs/dbraw/zinc/44/44/05/573444405.db2.gz CFYORORENRYSLX-JTQLQIEISA-N 0 0 197.234 0.908 10 0 ACAERN CONC(=O)N1CCC[C@@H]1CCO 308390056 573444424 /nfs/dbraw/zinc/44/44/24/573444424.db2.gz ZAEWMTQKYHNVSY-SSDOTTSWSA-N 0 0 188.227 0.104 10 0 ACAERN CC1=C[C@@](C)(C(=O)C(=N)N)N=N1 144256780 573444426 /nfs/dbraw/zinc/44/44/26/573444426.db2.gz VOGOZEFENHSQOP-ZETCQYMHSA-N 0 0 166.184 0.620 10 0 ACAERN COC(=O)[C@@](N)(C(C)C)C(F)F 257813507 573444505 /nfs/dbraw/zinc/44/45/05/573444505.db2.gz CCGDSFXJSDPOCB-SSDOTTSWSA-N 0 0 181.182 0.778 10 0 ACAERN COc1cncc(-n2cc(N)cn2)c1 124364858 573444513 /nfs/dbraw/zinc/44/45/13/573444513.db2.gz YQRILZOACVDZFX-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN Nc1ccc2c(c1)CCCNC2=O 107252361 573444525 /nfs/dbraw/zinc/44/45/25/573444525.db2.gz RABVZXMVVWTGGC-UHFFFAOYSA-N 0 0 176.219 0.945 10 0 ACAERN CO[C@H]1CCc2[nH]c(=O)sc2C1 238396713 573444531 /nfs/dbraw/zinc/44/45/31/573444531.db2.gz DQVLLRRNORAGOD-YFKPBYRVSA-N 0 0 185.248 0.940 10 0 ACAERN O=C1NCCOc2c(O)cccc21 107252495 573444588 /nfs/dbraw/zinc/44/45/88/573444588.db2.gz FVBTVJSWRCTWKM-UHFFFAOYSA-N 0 0 179.175 0.514 10 0 ACAERN CC(=O)[C@@H]([NH3+])C[C@H](C)C(=O)[O-] 238397889 573444613 /nfs/dbraw/zinc/44/46/13/573444613.db2.gz ISFKSCQTEQQGQV-NJGYIYPDSA-N 0 0 159.185 0.014 10 0 ACAERN CC1=C(C)C(=O)N(C[C@@H](C)CO)C1=O 83220566 573444642 /nfs/dbraw/zinc/44/46/42/573444642.db2.gz ZVNIMPPXYSDLFK-ZCFIWIBFSA-N 0 0 197.234 0.320 10 0 ACAERN C[C@@H]1CC(=O)N(CCO)[C@@H]1C 214565210 573445681 /nfs/dbraw/zinc/44/56/81/573445681.db2.gz QGHGFRMRTDFSDG-RNFRBKRXSA-N 0 0 157.213 0.236 10 0 ACAERN CCCc1cn(C)nc1CO 257816464 573447081 /nfs/dbraw/zinc/44/70/81/573447081.db2.gz BRPBPHVISAPQEP-UHFFFAOYSA-N 0 0 154.213 0.865 10 0 ACAERN Cn1cc(C(F)(F)CN)cn1 107256537 573453280 /nfs/dbraw/zinc/45/32/80/573453280.db2.gz FNRCKPFRBWQUOO-UHFFFAOYSA-N 0 0 161.155 0.471 10 0 ACAERN Oc1cccc2c1C[C@@H](O)CN2 257816619 573449442 /nfs/dbraw/zinc/44/94/42/573449442.db2.gz BZWBTBNDXKSFEO-ZCFIWIBFSA-N 0 0 165.192 0.721 10 0 ACAERN COc1nc(N)[nH]c(=O)c1C 258495877 573446985 /nfs/dbraw/zinc/44/69/85/573446985.db2.gz KPAOHNQKIGXZBH-UHFFFAOYSA-N 0 0 155.157 0.081 10 0 ACAERN COC(=O)C[C@H](C)[C@H]1CCNC(=O)C1 215547779 573447011 /nfs/dbraw/zinc/44/70/11/573447011.db2.gz BXKOUNVMJFQLLY-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN Cc1noc(NC(=O)CC[C@H](C)O)n1 235597834 573447018 /nfs/dbraw/zinc/44/70/18/573447018.db2.gz VWFRGZZHHIHSAB-YFKPBYRVSA-N 0 0 199.210 0.478 10 0 ACAERN CCC[C@@](N)(C(=O)OC)C(F)F 257816698 573447049 /nfs/dbraw/zinc/44/70/49/573447049.db2.gz DHXNHONBCWXOFN-ZETCQYMHSA-N 0 0 181.182 0.922 10 0 ACAERN COc1c(F)cc(CNN)cc1F 238406002 573447067 /nfs/dbraw/zinc/44/70/67/573447067.db2.gz AVHHEQQRGWRGEP-UHFFFAOYSA-N 0 0 188.177 0.937 10 0 ACAERN CCC[C@@H]1CO[C@H](C(=O)[O-])C[NH2+]1 257816190 573447161 /nfs/dbraw/zinc/44/71/61/573447161.db2.gz DBCODDCXIRSKNK-RQJHMYQMSA-N 0 0 173.212 0.228 10 0 ACAERN COC(=O)CN[C@@H]1C[C@@H]1[C@@H]1CCCO1 308588220 573447205 /nfs/dbraw/zinc/44/72/05/573447205.db2.gz JGSDYNNTNLYCJF-YIZRAAEISA-N 0 0 199.250 0.317 10 0 ACAERN O=C([O-])[C@H](F)C1=CC[NH2+]CC1 258655011 573447217 /nfs/dbraw/zinc/44/72/17/573447217.db2.gz ZSDBWBUQORRTSB-ZCFIWIBFSA-N 0 0 159.160 0.329 10 0 ACAERN Nc1ccc2c(c1)OCCNC2=O 107252455 573447225 /nfs/dbraw/zinc/44/72/25/573447225.db2.gz BFIAJFBYQMCOSL-UHFFFAOYSA-N 0 0 178.191 0.391 10 0 ACAERN C[NH2+][C@@H](COC1CCC1)C(=O)[O-] 50521545 573447253 /nfs/dbraw/zinc/44/72/53/573447253.db2.gz BFRITKJPGLNNES-ZETCQYMHSA-N 0 0 173.212 0.228 10 0 ACAERN CC(=O)NCCc1cc[nH]c1 75002248 573447291 /nfs/dbraw/zinc/44/72/91/573447291.db2.gz KRGUJFBZSHMLGQ-UHFFFAOYSA-N 0 0 152.197 0.693 10 0 ACAERN COC(=O)NCCc1cc[nH]c1 75002312 573447299 /nfs/dbraw/zinc/44/72/99/573447299.db2.gz UOKGFDDVIHCKTR-UHFFFAOYSA-N 0 0 168.196 0.913 10 0 ACAERN O=C1NC[C@H](c2cc[nH]c2)N1 259103506 573447331 /nfs/dbraw/zinc/44/73/31/573447331.db2.gz QFMXWQAOWOUPQI-ZCFIWIBFSA-N 0 0 151.169 0.369 10 0 ACAERN COc1cccc2c1C[NH2+][C@@H]2CO 238398705 573447343 /nfs/dbraw/zinc/44/73/43/573447343.db2.gz PYZGQCBWBLUZSJ-SECBINFHSA-N 0 0 179.219 0.832 10 0 ACAERN CCCC1=NN(C[C@H](C)O)C(=O)C1N 308587985 573447346 /nfs/dbraw/zinc/44/73/46/573447346.db2.gz NCXRKKBXMSKPSZ-LURJTMIESA-N 0 0 199.254 0.504 10 0 ACAERN O=C1NCO[C@H]2CCCC[C@H]12 211766601 573447382 /nfs/dbraw/zinc/44/73/82/573447382.db2.gz FZRGCWLPQBGZBL-BQBZGAKWSA-N 0 0 155.197 0.649 10 0 ACAERN C[C@H](F)[C@H]1COCCN1 107255911 573447402 /nfs/dbraw/zinc/44/74/02/573447402.db2.gz NQZOFUUJEBQTLG-NTSWFWBYSA-N 0 0 133.166 0.333 10 0 ACAERN Cc1coc([C@H](O)c2cn(C)nn2)c1 715806922 573447417 /nfs/dbraw/zinc/44/74/17/573447417.db2.gz MODVTCLEMJSCGO-SECBINFHSA-N 0 0 193.206 0.798 10 0 ACAERN C[N@@H+]1CC[C@@H](CO)[C@H](C(=O)[O-])CC1 259103485 573447434 /nfs/dbraw/zinc/44/74/34/573447434.db2.gz DYPVLOHUIMWVDR-JGVFFNPUSA-N 0 0 187.239 0.021 10 0 ACAERN COc1cc(O)ccc1[C@](C)([NH3+])CO 238398224 573447508 /nfs/dbraw/zinc/44/75/08/573447508.db2.gz CFGCWGGTZXMCLP-SNVBAGLBSA-N 0 0 197.234 0.567 10 0 ACAERN COC(=O)[C@H]1NC(=O)O[C@H]1C1CC1 215544303 573447544 /nfs/dbraw/zinc/44/75/44/573447544.db2.gz SCVHIDJMLLCORH-WDSKDSINSA-N 0 0 185.179 0.046 10 0 ACAERN COC(=O)C[C@@H](C)[C@H]1CCC(=O)NC1 215547425 573447593 /nfs/dbraw/zinc/44/75/93/573447593.db2.gz GYCNYUTWOMWOGO-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)[C@H](C)C[C@H]1CCNC(=O)C1 215547612 573449793 /nfs/dbraw/zinc/44/97/93/573449793.db2.gz UBDRWNXXPYNSTL-HTQZYQBOSA-N 0 0 199.250 0.712 10 0 ACAERN C[N@@H+]1CC[C@H](CO)[C@H](C(=O)[O-])CC1 259103484 573447614 /nfs/dbraw/zinc/44/76/14/573447614.db2.gz DYPVLOHUIMWVDR-HTQZYQBOSA-N 0 0 187.239 0.021 10 0 ACAERN O=S1(=O)CC[C@@H](c2cccnn2)C1 259449925 573447624 /nfs/dbraw/zinc/44/76/24/573447624.db2.gz LZRHUNBLZLJIGA-SSDOTTSWSA-N 0 0 198.247 0.379 10 0 ACAERN CN(C)C(=O)[C@H](N)c1ccc[nH]1 259103525 573447640 /nfs/dbraw/zinc/44/76/40/573447640.db2.gz QGJPEHBVDWHBLL-SSDOTTSWSA-N 0 0 167.212 0.103 10 0 ACAERN Cc1ccc(N[C@@H](CO)CCO)o1 258657665 573447642 /nfs/dbraw/zinc/44/76/42/573447642.db2.gz HASIEKQGCFGFJB-MRVPVSSYSA-N 0 0 185.223 0.743 10 0 ACAERN COC(=O)C[C@H](C)[C@H]1CCC(=O)NC1 215547382 573447679 /nfs/dbraw/zinc/44/76/79/573447679.db2.gz GYCNYUTWOMWOGO-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN COc1cccc2c1[C@H](O)[C@@H]2O 238399290 573447699 /nfs/dbraw/zinc/44/76/99/573447699.db2.gz QKYDEEKZANBUMI-BDAKNGLRSA-N 0 0 166.176 0.776 10 0 ACAERN C[C@H]1CO[C@]2(C)C=CC(=O)N12 210816147 573447713 /nfs/dbraw/zinc/44/77/13/573447713.db2.gz KCNFWWNHNHOFJL-POYBYMJQSA-N 0 0 153.181 0.520 10 0 ACAERN NOC[C@@H]1CCCS1 257816504 573447718 /nfs/dbraw/zinc/44/77/18/573447718.db2.gz BUEGVAHMSLPBQF-YFKPBYRVSA-N 0 0 133.216 0.772 10 0 ACAERN CCC[C@@H](OC)C(=O)c1ncnn1C 308589098 573447720 /nfs/dbraw/zinc/44/77/20/573447720.db2.gz NSDSNSRROBQKLD-SSDOTTSWSA-N 0 0 197.238 0.813 10 0 ACAERN c1cnnc([C@H]2CCOC2)c1 259452044 573447733 /nfs/dbraw/zinc/44/77/33/573447733.db2.gz LZRNJPJTGSXWRK-ZETCQYMHSA-N 0 0 150.181 0.981 10 0 ACAERN COCC/C=C\CO 258348426 573447769 /nfs/dbraw/zinc/44/77/69/573447769.db2.gz YIDZCLRGQGDKDE-IHWYPQMZSA-N 0 0 116.160 0.571 10 0 ACAERN COC(=O)[C@@H](C)[C@@H]1CCCC(=O)N1 215545227 573447772 /nfs/dbraw/zinc/44/77/72/573447772.db2.gz RJRYOGKZFOXECM-BQBZGAKWSA-N 0 0 185.223 0.464 10 0 ACAERN C[C@H](NCc1nnco1)[C@H]1CCCO1 308589704 573447783 /nfs/dbraw/zinc/44/77/83/573447783.db2.gz JVWYWZSHOPLLCO-JGVFFNPUSA-N 0 0 197.238 0.727 10 0 ACAERN CCCN(C)c1nc(N)nc(CC)n1 308587991 573447801 /nfs/dbraw/zinc/44/78/01/573447801.db2.gz NDDGYYJIWUFXQQ-UHFFFAOYSA-N 0 0 195.270 0.862 10 0 ACAERN Nc1cnnc(C2CCOCC2)c1 259452102 573447848 /nfs/dbraw/zinc/44/78/48/573447848.db2.gz MAVDURNPVJDAAG-UHFFFAOYSA-N 0 0 179.223 0.953 10 0 ACAERN CCn1c(C(=O)OC)cnc1OC 259452004 573447889 /nfs/dbraw/zinc/44/78/89/573447889.db2.gz WRPVGJNMAUDQHW-UHFFFAOYSA-N 0 0 184.195 0.698 10 0 ACAERN Cc1nc(N)nn1CC(C)C 86475303 573450299 /nfs/dbraw/zinc/45/02/99/573450299.db2.gz XTRDNOMZNVUODL-UHFFFAOYSA-N 0 0 154.217 0.825 10 0 ACAERN CNC(=O)Nc1cn[nH]c1 107240149 573447918 /nfs/dbraw/zinc/44/79/18/573447918.db2.gz ALQWAVKDDYZWIA-UHFFFAOYSA-N 0 0 140.146 0.161 10 0 ACAERN COC(=O)C[C@@H](C)[C@H]1CCNC(=O)C1 215547831 573447927 /nfs/dbraw/zinc/44/79/27/573447927.db2.gz BXKOUNVMJFQLLY-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)C[C@H](C)[C@@H]1CCC(=O)NC1 215547293 573447941 /nfs/dbraw/zinc/44/79/41/573447941.db2.gz GYCNYUTWOMWOGO-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN O=C([O-])[C@@]1([C@H]2CCOC2)CCCC[NH2+]1 258351452 573447949 /nfs/dbraw/zinc/44/79/49/573447949.db2.gz ZLSBETCRWSZROY-WPRPVWTQSA-N 0 0 199.250 0.620 10 0 ACAERN O=C([O-])/C=C\[N@@H+]1CCC[C@@]12CCOC2 308589539 573448007 /nfs/dbraw/zinc/44/80/07/573448007.db2.gz UNLQMXPMNQMWAQ-RILPQGNRSA-N 0 0 197.234 0.840 10 0 ACAERN Nc1c(F)cccc1C(=O)CCO 257816735 573448080 /nfs/dbraw/zinc/44/80/80/573448080.db2.gz DJRDPQGDXYKSGG-UHFFFAOYSA-N 0 0 183.182 0.973 10 0 ACAERN COC(=O)[C@H]1NC(=O)O[C@@H]1C1CC1 215544393 573448112 /nfs/dbraw/zinc/44/81/12/573448112.db2.gz SCVHIDJMLLCORH-NTSWFWBYSA-N 0 0 185.179 0.046 10 0 ACAERN O=C([O-])CC[C@H]1C[NH2+]CC1(F)F 257816694 573448169 /nfs/dbraw/zinc/44/81/69/573448169.db2.gz DHVIBGOSJDVNRA-YFKPBYRVSA-N 0 0 179.166 0.706 10 0 ACAERN CN(C)[C@@H]1CNCC1(F)F 259103418 573448203 /nfs/dbraw/zinc/44/82/03/573448203.db2.gz DUAKKSBIYKHLON-RXMQYKEDSA-N 0 0 150.172 0.155 10 0 ACAERN CCNc1cc(NCC(C)=O)ncn1 258654190 573448223 /nfs/dbraw/zinc/44/82/23/573448223.db2.gz MZHGHWOIJHIRRO-UHFFFAOYSA-N 0 0 194.238 0.909 10 0 ACAERN COC(=O)[C@H](C)C[C@H]1CCC(=O)NC1 215547233 573448224 /nfs/dbraw/zinc/44/82/24/573448224.db2.gz FXJOTTMBELIDDT-HTQZYQBOSA-N 0 0 199.250 0.712 10 0 ACAERN NN[C@@H]1CC2CC1C2 257816434 573448229 /nfs/dbraw/zinc/44/82/29/573448229.db2.gz BPVBKDYXFOZOHS-JMMWHDCWSA-N 0 0 112.176 0.248 10 0 ACAERN O=C1NCC[C@]2(CO)CC=CC=C12 224900645 573448274 /nfs/dbraw/zinc/44/82/74/573448274.db2.gz QISRQXQMUIOZET-JTQLQIEISA-N 0 0 179.219 0.371 10 0 ACAERN CC(=O)C(=O)N(C)c1cccnc1 259103928 573448339 /nfs/dbraw/zinc/44/83/39/573448339.db2.gz ZQZRIXMXHSXZGQ-UHFFFAOYSA-N 0 0 178.191 0.633 10 0 ACAERN C[C@@H](F)[C@H]1COCCN1 107255915 573448372 /nfs/dbraw/zinc/44/83/72/573448372.db2.gz NQZOFUUJEBQTLG-PHDIDXHHSA-N 0 0 133.166 0.333 10 0 ACAERN CCC[C@](N)(C(=O)OC)C(F)F 257816697 573448373 /nfs/dbraw/zinc/44/83/73/573448373.db2.gz DHXNHONBCWXOFN-SSDOTTSWSA-N 0 0 181.182 0.922 10 0 ACAERN O=C1NOC[C@H](C(F)(F)F)O1 258657210 573448403 /nfs/dbraw/zinc/44/84/03/573448403.db2.gz ZZENAPVMGZTPLD-UWTATZPHSA-N 0 0 171.074 0.589 10 0 ACAERN CC(C)C1CNNC1 257816500 573448413 /nfs/dbraw/zinc/44/84/13/573448413.db2.gz BTYGYFFHRUSEKK-UHFFFAOYSA-N 0 0 114.192 0.366 10 0 ACAERN CC(=O)NCCc1ccn(C)c1 75002078 573448480 /nfs/dbraw/zinc/44/84/80/573448480.db2.gz GQYSPPPPRKMKIE-UHFFFAOYSA-N 0 0 166.224 0.704 10 0 ACAERN CN(C)[C@H]1CNCC1(F)F 259103419 573448490 /nfs/dbraw/zinc/44/84/90/573448490.db2.gz DUAKKSBIYKHLON-YFKPBYRVSA-N 0 0 150.172 0.155 10 0 ACAERN COc1cc([O-])cnc1C(C)=O 238398501 573448518 /nfs/dbraw/zinc/44/85/18/573448518.db2.gz IQCPJYZOYZLMQA-UHFFFAOYSA-N 0 0 167.164 0.998 10 0 ACAERN CCC1(O)CN(Cc2ccn(C)n2)C1 124370989 573448538 /nfs/dbraw/zinc/44/85/38/573448538.db2.gz RVEYUXJQVRCXTP-UHFFFAOYSA-N 0 0 195.266 0.377 10 0 ACAERN CCc1nnc2n1[C@@H](O)CCC2 258348905 573448556 /nfs/dbraw/zinc/44/85/56/573448556.db2.gz REZGBLYTWSOAOM-QMMMGPOBSA-N 0 0 167.212 0.668 10 0 ACAERN CNCC(=O)c1cnoc1OC 83271371 573448574 /nfs/dbraw/zinc/44/85/74/573448574.db2.gz SXQDQWDNBFVZLI-UHFFFAOYSA-N 0 0 170.168 0.085 10 0 ACAERN Cc1coc([C@@H](O)c2cn(C)nn2)c1 715806923 573448646 /nfs/dbraw/zinc/44/86/46/573448646.db2.gz MODVTCLEMJSCGO-VIFPVBQESA-N 0 0 193.206 0.798 10 0 ACAERN COc1nc(Cl)nnc1C 211766494 573448796 /nfs/dbraw/zinc/44/87/96/573448796.db2.gz RPFHGDWXCXPDLE-UHFFFAOYSA-N 0 0 159.576 0.842 10 0 ACAERN c1cnnc([C@@H]2CCOC2)c1 259452042 573448805 /nfs/dbraw/zinc/44/88/05/573448805.db2.gz LZRNJPJTGSXWRK-SSDOTTSWSA-N 0 0 150.181 0.981 10 0 ACAERN C[C@@H](C[C@@H]1CCS(=O)(=O)C1)ON 259452107 573448840 /nfs/dbraw/zinc/44/88/40/573448840.db2.gz MAZCFBAUOIPOAY-BQBZGAKWSA-N 0 0 193.268 0.090 10 0 ACAERN O=C1OC[C@@H](CO)N1Cc1ccco1 258351414 573451323 /nfs/dbraw/zinc/45/13/23/573451323.db2.gz ZKMKZLGWWAEPQJ-SSDOTTSWSA-N 0 0 197.190 0.593 10 0 ACAERN C[C@@H]1N[C@H](C(C)(C)C)OC1=O 238398238 573448872 /nfs/dbraw/zinc/44/88/72/573448872.db2.gz XTVLOZGPCAZVMU-FSPLSTOPSA-N 0 0 157.213 0.894 10 0 ACAERN CC(=O)N1CCC[C@@H](C)C1=O 238398517 573448887 /nfs/dbraw/zinc/44/88/87/573448887.db2.gz MDEDSYJCKVATLJ-ZCFIWIBFSA-N 0 0 155.197 0.791 10 0 ACAERN C[C@H](C[C@@H]1CCS(=O)(=O)C1)ON 259452113 573448900 /nfs/dbraw/zinc/44/89/00/573448900.db2.gz MAZCFBAUOIPOAY-RQJHMYQMSA-N 0 0 193.268 0.090 10 0 ACAERN COc1ccc2c(n1)NC(=O)NCC2 238398761 573448909 /nfs/dbraw/zinc/44/89/09/573448909.db2.gz MVCJMNLOPGFFEW-UHFFFAOYSA-N 0 0 193.206 0.768 10 0 ACAERN O=C1NCO[C@@H]2CCCC[C@H]12 211766524 573448910 /nfs/dbraw/zinc/44/89/10/573448910.db2.gz FZRGCWLPQBGZBL-NKWVEPMBSA-N 0 0 155.197 0.649 10 0 ACAERN C/C=C\C(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 308388965 573448941 /nfs/dbraw/zinc/44/89/41/573448941.db2.gz WQVSWHWFLJSQTM-QNGBBERTSA-N 0 0 195.262 0.792 10 0 ACAERN CS(=O)(=O)NCCc1cc[nH]c1 75002349 573448949 /nfs/dbraw/zinc/44/89/49/573448949.db2.gz LDRKTOLIKVHGRL-UHFFFAOYSA-N 0 0 188.252 0.106 10 0 ACAERN Oc1cccc2c1C[C@H](O)CN2 257816618 573448958 /nfs/dbraw/zinc/44/89/58/573448958.db2.gz BZWBTBNDXKSFEO-LURJTMIESA-N 0 0 165.192 0.721 10 0 ACAERN COC(=O)[C@H](C)C[C@@H]1CCNC(=O)C1 215547522 573448976 /nfs/dbraw/zinc/44/89/76/573448976.db2.gz UBDRWNXXPYNSTL-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN C[C@@H]1[NH2+][C@H](C(N)=O)C(C)(C)S1 238398268 573448985 /nfs/dbraw/zinc/44/89/85/573448985.db2.gz URHCGZSQFMLHGY-RFZPGFLSSA-N 0 0 174.269 0.301 10 0 ACAERN CCC[C@H](OC)C(=O)c1ncnn1C 308589099 573449039 /nfs/dbraw/zinc/44/90/39/573449039.db2.gz NSDSNSRROBQKLD-ZETCQYMHSA-N 0 0 197.238 0.813 10 0 ACAERN COC(=O)[C@](N)(C(C)C)[C@@H](C)F 257816173 573449058 /nfs/dbraw/zinc/44/90/58/573449058.db2.gz DAEWVJRUSWBERS-SVRRBLITSA-N 0 0 177.219 0.871 10 0 ACAERN CCOC(=O)[C@H]1CC[C@H](F)CN1 107256690 573449064 /nfs/dbraw/zinc/44/90/64/573449064.db2.gz FGZNJHJXVYZJRL-NKWVEPMBSA-N 0 0 175.203 0.640 10 0 ACAERN CS1(C)=NC(=N)NC(=N)N=1 238399074 573449067 /nfs/dbraw/zinc/44/90/67/573449067.db2.gz IKGCKPMYPWUUGR-UHFFFAOYSA-N 0 0 159.218 0.030 10 0 ACAERN COc1nnc(C=O)s1 83267902 573449090 /nfs/dbraw/zinc/44/90/90/573449090.db2.gz NLJXOXOOGDPAAH-UHFFFAOYSA-N 0 0 144.155 0.359 10 0 ACAERN C[C@@H]1[NH2+][C@H](C(=O)[O-])C[C@@H]1F 238398336 573449143 /nfs/dbraw/zinc/44/91/43/573449143.db2.gz AYMRZYUMHSEWKQ-YUPRTTJUSA-N 0 0 147.149 0.160 10 0 ACAERN COc1cc([O-])cnc1C=O 238398619 573449154 /nfs/dbraw/zinc/44/91/54/573449154.db2.gz RIPNUNLDWPBYJZ-UHFFFAOYSA-N 0 0 153.137 0.608 10 0 ACAERN O[C@H]1CCn2cnc(Cl)c2C1 258350656 573449156 /nfs/dbraw/zinc/44/91/56/573449156.db2.gz QYMUFXCILWVRRO-YFKPBYRVSA-N 0 0 172.615 0.844 10 0 ACAERN COC(=O)C[C@H]1CC[C@@H](NC(C)=O)C1 215551118 573451654 /nfs/dbraw/zinc/45/16/54/573451654.db2.gz OKXIEFYBTAAOED-DTWKUNHWSA-N 0 0 199.250 0.854 10 0 ACAERN CCC[C@](C)(CON)C(=O)OC 257816723 573449227 /nfs/dbraw/zinc/44/92/27/573449227.db2.gz DJJDPGRCZMWOFN-MRVPVSSYSA-N 0 0 175.228 0.856 10 0 ACAERN CC1=CC(=O)N(C)C1 142570450 573449228 /nfs/dbraw/zinc/44/92/28/573449228.db2.gz DENOLZZKBNAHLW-UHFFFAOYSA-N 0 0 111.144 0.405 10 0 ACAERN CS[C@]1(C(=O)[O-])CCC[NH2+]C1 238398364 573449257 /nfs/dbraw/zinc/44/92/57/573449257.db2.gz QZKRLRUJPLKYRU-SSDOTTSWSA-N 0 0 175.253 0.556 10 0 ACAERN COC(=O)CN[C@@H]1C[C@@H]1[C@H]1CCCO1 308588217 573449281 /nfs/dbraw/zinc/44/92/81/573449281.db2.gz JGSDYNNTNLYCJF-DJLDLDEBSA-N 0 0 199.250 0.317 10 0 ACAERN COC(=O)[C@@H]1NC(=O)O[C@H]1C1CC1 215544347 573449296 /nfs/dbraw/zinc/44/92/96/573449296.db2.gz SCVHIDJMLLCORH-RITPCOANSA-N 0 0 185.179 0.046 10 0 ACAERN NOC[C@H]1CCCS1 257816503 573449304 /nfs/dbraw/zinc/44/93/04/573449304.db2.gz BUEGVAHMSLPBQF-RXMQYKEDSA-N 0 0 133.216 0.772 10 0 ACAERN O=C([O-])/C=C\[N@@H+]1CCC[C@]12CCOC2 308589538 573449338 /nfs/dbraw/zinc/44/93/38/573449338.db2.gz UNLQMXPMNQMWAQ-LGIFSFGNSA-N 0 0 197.234 0.840 10 0 ACAERN O=C1N[C@@H](CC2CCOCC2)CO1 258347700 573449376 /nfs/dbraw/zinc/44/93/76/573449376.db2.gz LFOFGXSFCMOQEN-QMMMGPOBSA-N 0 0 185.223 0.912 10 0 ACAERN C[C@@H]1C[C@H](F)C(=O)O1 107261209 573449434 /nfs/dbraw/zinc/44/94/34/573449434.db2.gz MMVQHUVQXVZMQU-DMTCNVIQSA-N 0 0 118.107 0.660 10 0 ACAERN COCC(=O)N/C=C(/C)N(C)C 238399012 573449381 /nfs/dbraw/zinc/44/93/81/573449381.db2.gz INTVVEHVLVFBRO-ALCCZGGFSA-N 0 0 172.228 0.172 10 0 ACAERN COC(=O)CN[C@@H]1C[C@H]1[C@@H]1CCCO1 308588218 573449383 /nfs/dbraw/zinc/44/93/83/573449383.db2.gz JGSDYNNTNLYCJF-HLTSFMKQSA-N 0 0 199.250 0.317 10 0 ACAERN COC(=O)C[C@H](C)[C@@H]1CCNC(=O)C1 215547683 573449389 /nfs/dbraw/zinc/44/93/89/573449389.db2.gz BXKOUNVMJFQLLY-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)[C@](N)(CF)CC(C)C 257816207 573449412 /nfs/dbraw/zinc/44/94/12/573449412.db2.gz DBRSJBMZIIMIQT-MRVPVSSYSA-N 0 0 177.219 0.873 10 0 ACAERN C[C@@H](O)COc1cnc(=S)[nH]c1 258346510 573449413 /nfs/dbraw/zinc/44/94/13/573449413.db2.gz FLKZBKISGZPIIP-RXMQYKEDSA-N 0 0 186.236 0.525 10 0 ACAERN O=C([O-])[C@H](F)[C@@H]1CCC[NH2+]C1 107257686 573449422 /nfs/dbraw/zinc/44/94/22/573449422.db2.gz HQHOISFMUVLTSS-PHDIDXHHSA-N 0 0 161.176 0.409 10 0 ACAERN CO[C@@H](C1CC1)[C@@H](C)NN 124376675 573449467 /nfs/dbraw/zinc/44/94/67/573449467.db2.gz CHZJHKSRELAJLL-IYSWYEEDSA-N 0 0 144.218 0.263 10 0 ACAERN Cn1ccnc1C(F)(F)CN 107256481 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257814001 573458962 /nfs/dbraw/zinc/45/89/62/573458962.db2.gz CHKFCXUDQUEZKN-UHFFFAOYSA-N 0 0 182.570 0.590 10 0 ACAERN O=C1CC(=O)N([C@H]2CC=CCC2)C1 86475885 573458969 /nfs/dbraw/zinc/45/89/69/573458969.db2.gz SPLQPMCLEPQFNO-QMMMGPOBSA-N 0 0 179.219 0.897 10 0 ACAERN CCCC(=O)Nc1nnc(N)s1 86476796 573458973 /nfs/dbraw/zinc/45/89/73/573458973.db2.gz GBYNNLDGZGJRSH-UHFFFAOYSA-N 0 0 186.240 0.859 10 0 ACAERN C[C@H]1C[C@@H]1N1CCC(=O)CC1=O 86476171 573459018 /nfs/dbraw/zinc/45/90/18/573459018.db2.gz KFJQFAQKEDWIKH-XPUUQOCRSA-N 0 0 167.208 0.586 10 0 ACAERN FCc1ccncn1 107265457 573459024 /nfs/dbraw/zinc/45/90/24/573459024.db2.gz ZQGUGUPVMUUTFR-UHFFFAOYSA-N 0 0 112.107 0.946 10 0 ACAERN Cc1nc(N)nn1[C@@H]1CCC[C@@H]1O 86475335 573459039 /nfs/dbraw/zinc/45/90/39/573459039.db2.gz CMAPNCDFPKHSCM-RQJHMYQMSA-N 0 0 182.227 0.255 10 0 ACAERN Nc1nn(C2CC2)c2c1CCOC2 257814032 573459043 /nfs/dbraw/zinc/45/90/43/573459043.db2.gz CIQMRDJHNJDSAW-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN O=C1CCN(C2CCC2)C(=O)C1 86476169 573459045 /nfs/dbraw/zinc/45/90/45/573459045.db2.gz JFEDPRHWESYHOZ-UHFFFAOYSA-N 0 0 167.208 0.730 10 0 ACAERN CC[C@H](C)CN1CC(=O)CC1=O 86475737 573459053 /nfs/dbraw/zinc/45/90/53/573459053.db2.gz LKLVJRYUVOJDAZ-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN NOCc1ccc2c(c1)COCO2 258032780 573459069 /nfs/dbraw/zinc/45/90/69/573459069.db2.gz PFPHZPGQXKKKIX-UHFFFAOYSA-N 0 0 181.191 0.943 10 0 ACAERN C[N@@H+]1CCC/C1=C/C(=O)[O-] 212129211 573459077 /nfs/dbraw/zinc/45/90/77/573459077.db2.gz WGBXWQROKODRKU-WAYWQWQTSA-N 0 0 141.170 0.681 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(CCCO)N1 257817944 573459082 /nfs/dbraw/zinc/45/90/82/573459082.db2.gz DVURUXFLXVDMGW-QMMMGPOBSA-N 0 0 186.255 0.130 10 0 ACAERN CCC[C@H](C)N1CC(=O)CC1=O 86475413 573459089 /nfs/dbraw/zinc/45/90/89/573459089.db2.gz RNIOPWRNDQPBRJ-ZETCQYMHSA-N 0 0 169.224 0.976 10 0 ACAERN O=C1CC(=O)N(C2CCC2)C1 86475724 573459094 /nfs/dbraw/zinc/45/90/94/573459094.db2.gz MKKOSZDGCSYDHM-UHFFFAOYSA-N 0 0 153.181 0.340 10 0 ACAERN Nc1n[nH]cc1CNC(=O)C1CCC1 86483426 573459098 /nfs/dbraw/zinc/45/90/98/573459098.db2.gz OQUTYOKKOYUVRP-UHFFFAOYSA-N 0 0 194.238 0.408 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[O-])[C@H](F)C1 107266911 573459101 /nfs/dbraw/zinc/45/91/01/573459101.db2.gz BENDRIZGZUQVEQ-NTSWFWBYSA-N 0 0 161.176 0.361 10 0 ACAERN C[C@@H](O)CN1CCc2cccnc21 258032540 573459102 /nfs/dbraw/zinc/45/91/02/573459102.db2.gz CWAWGIKXVHGOJB-MRVPVSSYSA-N 0 0 178.235 0.825 10 0 ACAERN NC(=O)C(C(N)=O)C1CCCCC1 142680562 573459111 /nfs/dbraw/zinc/45/91/11/573459111.db2.gz QSRGOHRNKUNOSA-UHFFFAOYSA-N 0 0 184.239 0.154 10 0 ACAERN NC(=O)[C@H]1CNc2ccc(O)cc2C1 257817756 573459121 /nfs/dbraw/zinc/45/91/21/573459121.db2.gz DZWVXSDLGBKIRB-SSDOTTSWSA-N 0 0 192.218 0.462 10 0 ACAERN O=C1CC(=O)N(Cc2cccnc2)C1 86475479 573459126 /nfs/dbraw/zinc/45/91/26/573459126.db2.gz KIYWKOZKFZZTQG-UHFFFAOYSA-N 0 0 190.202 0.383 10 0 ACAERN CSc1cc(=O)[nH]c(C)n1 238402904 573459127 /nfs/dbraw/zinc/45/91/27/573459127.db2.gz XFQQAXOVGBQXCP-UHFFFAOYSA-N 0 0 156.210 0.800 10 0 ACAERN C[C@H]1C[C@@H]1N1CC(=O)CC1=O 86475726 573459141 /nfs/dbraw/zinc/45/91/41/573459141.db2.gz NMNGPQOAAHGSRA-FSPLSTOPSA-N 0 0 153.181 0.196 10 0 ACAERN C[C@H]1C[C@H]1C(=O)Nc1nnc(N)s1 86476889 573459153 /nfs/dbraw/zinc/45/91/53/573459153.db2.gz JYOCOGHXNXRAMR-IUYQGCFVSA-N 0 0 198.251 0.715 10 0 ACAERN O=C1CC(=O)N(Cc2ccncc2)C1 86475480 573459156 /nfs/dbraw/zinc/45/91/56/573459156.db2.gz KJCMWLIVGBNXHK-UHFFFAOYSA-N 0 0 190.202 0.383 10 0 ACAERN COc1ccc2c(c1)[C@@H](C(N)=O)C2 238402464 573459158 /nfs/dbraw/zinc/45/91/58/573459158.db2.gz GPPLCQPUDJBQOX-VIFPVBQESA-N 0 0 177.203 0.820 10 0 ACAERN NN[C@@H](CC1CCCC1)c1cn[nH]n1 129953664 573459161 /nfs/dbraw/zinc/45/91/61/573459161.db2.gz SAKUHAUFWFPFKK-QMMMGPOBSA-N 0 0 195.270 0.889 10 0 ACAERN CCC(=O)Nc1nnc(N)s1 86476848 573459208 /nfs/dbraw/zinc/45/92/08/573459208.db2.gz QNOASRNYXWQNRU-UHFFFAOYSA-N 0 0 172.213 0.469 10 0 ACAERN CC[C@@H](C)CN1CC(=O)CC1=O 86475736 573459231 /nfs/dbraw/zinc/45/92/31/573459231.db2.gz LKLVJRYUVOJDAZ-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN CCOC(=O)CNCc1cn(C)cn1 308592068 573459249 /nfs/dbraw/zinc/45/92/49/573459249.db2.gz WBEFCESRFFACHZ-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN C[C@@H]1C=C[C@@H]2CC(=O)NC[C@H]21 238403810 573459263 /nfs/dbraw/zinc/45/92/63/573459263.db2.gz NWFROISUJHBYAG-PRJMDXOYSA-N 0 0 151.209 0.945 10 0 ACAERN COC(=O)[C@H]1C[C@@H](F)CCN1 107262229 573459271 /nfs/dbraw/zinc/45/92/71/573459271.db2.gz BOWAXZMKMBPYMB-NTSWFWBYSA-N 0 0 161.176 0.250 10 0 ACAERN Nc1ccc2nc(CO)cn2c1 107263165 573459279 /nfs/dbraw/zinc/45/92/79/573459279.db2.gz PSMQSTQNTLTVIB-UHFFFAOYSA-N 0 0 163.180 0.409 10 0 ACAERN C[C@@H]1CCCNC(=O)CCOC1=O 238403433 573459281 /nfs/dbraw/zinc/45/92/81/573459281.db2.gz NMCUGLTZJAIWRL-SSDOTTSWSA-N 0 0 185.223 0.466 10 0 ACAERN O=C1CC(=O)N(CC[C@H]2CCCO2)C1 86475665 573459287 /nfs/dbraw/zinc/45/92/87/573459287.db2.gz WSUJNHWRNBGAMF-SECBINFHSA-N 0 0 197.234 0.357 10 0 ACAERN O=C1CCN(C[C@@H]2CCOC2)C(=O)C1 86476181 573459298 /nfs/dbraw/zinc/45/92/98/573459298.db2.gz IWLYBVHWHWMYCI-QMMMGPOBSA-N 0 0 197.234 0.214 10 0 ACAERN COC(=O)c1cnc(CF)cn1 107264354 573459299 /nfs/dbraw/zinc/45/92/99/573459299.db2.gz WOZLOPJNKMGHBE-UHFFFAOYSA-N 0 0 170.143 0.733 10 0 ACAERN C[C@@H]1OC(=O)N[C@H]1C(C)(C)O 238403341 573459551 /nfs/dbraw/zinc/45/95/51/573459551.db2.gz MMVRRQMERGNLGL-CRCLSJGQSA-N 0 0 159.185 0.254 10 0 ACAERN CNO[C@@H]1CCCCS1(=O)=O 258034053 573459562 /nfs/dbraw/zinc/45/95/62/573459562.db2.gz SNYAQMVUDCWVSO-LURJTMIESA-N 0 0 179.241 0.062 10 0 ACAERN O=CC(=O)NCCc1cccs1 258658953 573459580 /nfs/dbraw/zinc/45/95/80/573459580.db2.gz IBKMTKUCMPRXGG-UHFFFAOYSA-N 0 0 183.232 0.606 10 0 ACAERN CC(C)[C@@H]1COC(=O)[C@H]1CO 213669747 573459587 /nfs/dbraw/zinc/45/95/87/573459587.db2.gz COACMLXZJFLTOR-BQBZGAKWSA-N 0 0 158.197 0.424 10 0 ACAERN Nc1cc2c(=O)[nH][nH]c2cc1F 258032777 573459604 /nfs/dbraw/zinc/45/96/04/573459604.db2.gz PFNZZWQMBKVMEO-UHFFFAOYSA-N 0 0 167.143 0.578 10 0 ACAERN C[C@@H]1OC(=O)C[C@@H]2C(=O)CC[C@H]12 238402445 573459609 /nfs/dbraw/zinc/45/96/09/573459609.db2.gz WOYDINNWAZDACG-XVMARJQXSA-N 0 0 168.192 0.917 10 0 ACAERN CSC(=O)CCO 238402281 573460454 /nfs/dbraw/zinc/46/04/54/573460454.db2.gz ZCTAXTXRRXXCSE-UHFFFAOYSA-N 0 0 120.173 0.258 10 0 ACAERN CSC(=N)c1nccnc1N 238402081 573460460 /nfs/dbraw/zinc/46/04/60/573460460.db2.gz NYAJVUVXALLIBG-UHFFFAOYSA-N 0 0 168.225 0.747 10 0 ACAERN COC(=O)CCC(=O)c1cn(C)cn1 308592128 573460464 /nfs/dbraw/zinc/46/04/64/573460464.db2.gz WEAYDPRYAVFIFU-UHFFFAOYSA-N 0 0 196.206 0.556 10 0 ACAERN Cc1c(N)nnn1CC[C@H]1CCCO1 86491980 573460481 /nfs/dbraw/zinc/46/04/81/573460481.db2.gz QLKHPKKEQXQZQE-MRVPVSSYSA-N 0 0 196.254 0.738 10 0 ACAERN C[C@@H]1OC(=O)C[C@H]2C(=O)CC[C@H]12 238402148 573460486 /nfs/dbraw/zinc/46/04/86/573460486.db2.gz WOYDINNWAZDACG-RRKCRQDMSA-N 0 0 168.192 0.917 10 0 ACAERN Cc1c(N)nnn1C[C@H]1CCOC1 86491680 573462425 /nfs/dbraw/zinc/46/24/25/573462425.db2.gz VAIUJFINTJUVQN-SSDOTTSWSA-N 0 0 182.227 0.205 10 0 ACAERN O=C1N[C@@H](c2cc[nH]c2)CN1CCO 259460888 573461735 /nfs/dbraw/zinc/46/17/35/573461735.db2.gz NKQVNLSUONDTPP-MRVPVSSYSA-N 0 0 195.222 0.073 10 0 ACAERN CCOC(=O)[C@@H]1CN(C)C(C)(C)C1=O 107272886 573463832 /nfs/dbraw/zinc/46/38/32/573463832.db2.gz YUJKIQWWHBFVQS-SSDOTTSWSA-N 0 0 199.250 0.459 10 0 ACAERN O=CC1=NO[C@@H]2CSC[C@@H]12 107268030 573461486 /nfs/dbraw/zinc/46/14/86/573461486.db2.gz AJNUAXRLZLESSR-UJURSFKZSA-N 0 0 157.194 0.303 10 0 ACAERN Nc1ccc2ncc(CO)n2c1 258662041 573461487 /nfs/dbraw/zinc/46/14/87/573461487.db2.gz XLMCFLZUXREPKX-UHFFFAOYSA-N 0 0 163.180 0.409 10 0 ACAERN CCN1C(=O)CCN1CCC(C)=O 257815398 573461535 /nfs/dbraw/zinc/46/15/35/573461535.db2.gz CTIWJMQSRWJUDO-UHFFFAOYSA-N 0 0 184.239 0.435 10 0 ACAERN C[C@@H](O)N1C(=O)C[C@H]1[Si](C)(C)C 238404124 573461576 /nfs/dbraw/zinc/46/15/76/573461576.db2.gz GUNOACUZSSYLGV-HTRCEHHLSA-N 0 0 187.315 0.803 10 0 ACAERN CCCn1nnc(N)c1CC 86492327 573461585 /nfs/dbraw/zinc/46/15/85/573461585.db2.gz HSQCACXDAOVISW-UHFFFAOYSA-N 0 0 154.217 0.833 10 0 ACAERN COC(=O)[C@@H]1C[NH2+][C@@H]2CCCC[C@@H]2N1 211784632 573461612 /nfs/dbraw/zinc/46/16/12/573461612.db2.gz FXBPCCFORKHFQR-VGMNWLOBSA-N 0 0 198.266 0.032 10 0 ACAERN CO[C@H](CO)C1COC(C)(C)OC1 238404164 573461624 /nfs/dbraw/zinc/46/16/24/573461624.db2.gz VPUMTBNSPVFSQE-MRVPVSSYSA-N 0 0 190.239 0.393 10 0 ACAERN CO[C@@H](C1CC1)[C@@H](O)c1cn(C)nn1 308592066 573461634 /nfs/dbraw/zinc/46/16/34/573461634.db2.gz WBBWSRYCTQRKPR-IUCAKERBSA-N 0 0 197.238 0.274 10 0 ACAERN C[C@H]1CC(=O)c2nc[nH]c(=O)c21 107268963 573461643 /nfs/dbraw/zinc/46/16/43/573461643.db2.gz KVCRGITWURQEIG-BYPYZUCNSA-N 0 0 164.164 0.872 10 0 ACAERN C[NH2+][C@@H](/C=C/C(=O)[O-])c1ccccn1 259459404 573461675 /nfs/dbraw/zinc/46/16/75/573461675.db2.gz PLYOYTUGWNHUQY-GJIOHYHPSA-N 0 0 192.218 0.983 10 0 ACAERN O=C1NO[C@H]2CCCC[C@@H]2N1 258497923 573461714 /nfs/dbraw/zinc/46/17/14/573461714.db2.gz KQKNUMJUGGXVCZ-WDSKDSINSA-N 0 0 156.185 0.542 10 0 ACAERN CCOC(=O)[C@@H](O)c1cc(C)ncn1 259612243 573461722 /nfs/dbraw/zinc/46/17/22/573461722.db2.gz DYPWDOYOUVYEGV-QMMMGPOBSA-N 0 0 196.206 0.382 10 0 ACAERN COC(=O)[C@H](C)N(C)C(C)(C)CO 126272822 573461725 /nfs/dbraw/zinc/46/17/25/573461725.db2.gz KGJRVOIGXACFAQ-ZETCQYMHSA-N 0 0 189.255 0.251 10 0 ACAERN Cn1nc(N)c(C(F)F)n1 107267981 573461743 /nfs/dbraw/zinc/46/17/43/573461743.db2.gz VNIXLNZKILMDRJ-UHFFFAOYSA-N 0 0 148.116 0.335 10 0 ACAERN Cc1c(N)nnn1CC1CCC1 86491843 573461746 /nfs/dbraw/zinc/46/17/46/573461746.db2.gz PIPLBRJOQNKZTG-UHFFFAOYSA-N 0 0 166.228 0.969 10 0 ACAERN [NH3+][C@@H]1CCC(F)(F)C[C@@H]1C(=O)[O-] 107269225 573461752 /nfs/dbraw/zinc/46/17/52/573461752.db2.gz RSVAIHOCCKHLPE-CRCLSJGQSA-N 0 0 179.166 0.834 10 0 ACAERN C[C@@H](O)P(=O)([C@@H](C)O)[C@@H](C)O 238405246 573461770 /nfs/dbraw/zinc/46/17/70/573461770.db2.gz BJRBBIDHOYSMCN-ZLUOBGJFSA-N 0 0 182.156 0.364 10 0 ACAERN CC(=O)C[C@H]1CCCN1C(N)=O 86497002 573461787 /nfs/dbraw/zinc/46/17/87/573461787.db2.gz HRQMDHGICDCOSQ-SSDOTTSWSA-N 0 0 170.212 0.509 10 0 ACAERN CC(C)[C@H](O)CF 107273309 573461806 /nfs/dbraw/zinc/46/18/06/573461806.db2.gz MSBSVVOBWXIQDP-RXMQYKEDSA-N 0 0 106.140 0.973 10 0 ACAERN CCCc1cnnc(CCCO)n1 257815374 573461811 /nfs/dbraw/zinc/46/18/11/573461811.db2.gz CTFNEAKSYHIWNY-UHFFFAOYSA-N 0 0 181.239 0.749 10 0 ACAERN CCc1c(N)nnn1CC(F)(F)F 86492072 573461813 /nfs/dbraw/zinc/46/18/13/573461813.db2.gz OEBGWFBJWNDUGZ-UHFFFAOYSA-N 0 0 194.160 0.985 10 0 ACAERN [NH3+][C@@H](C[C@H](F)C1CCC1)C(=O)[O-] 257814955 573461817 /nfs/dbraw/zinc/46/18/17/573461817.db2.gz CPFCJKXSYSDNHA-BQBZGAKWSA-N 0 0 175.203 0.927 10 0 ACAERN CC[C@@H]1COC[C@@]1(O)c1nncn1C 687954146 573461832 /nfs/dbraw/zinc/46/18/32/573461832.db2.gz OWXNMIRDBGKNAI-APPZFPTMSA-N 0 0 197.238 0.059 10 0 ACAERN CSc1nc(N)nc(N)c1N=O 140310718 573461833 /nfs/dbraw/zinc/46/18/33/573461833.db2.gz FKXXHJGOVBNVSP-UHFFFAOYSA-N 0 0 185.212 0.761 10 0 ACAERN CC(=O)NC(=O)C=C(C)O 211783708 573461839 /nfs/dbraw/zinc/46/18/39/573461839.db2.gz FNCQAVFXSJFRHG-ARJAWSKDSA-N 0 0 143.142 0.111 10 0 ACAERN O=C([O-])c1c(O)cnn1[C@@H]1CCC[NH2+]1 258375539 573461852 /nfs/dbraw/zinc/46/18/52/573461852.db2.gz HANJFSGFRDOEGW-ZCFIWIBFSA-N 0 0 197.194 0.169 10 0 ACAERN CC(C)(C)c1nnc2n1C[C@@H](O)CC2 258367313 573461878 /nfs/dbraw/zinc/46/18/78/573461878.db2.gz SGDPRQZXYUGWML-ZETCQYMHSA-N 0 0 195.266 0.883 10 0 ACAERN C[C@H](O)CN1CCc2cccnc21 258032567 573461894 /nfs/dbraw/zinc/46/18/94/573461894.db2.gz CWAWGIKXVHGOJB-QMMMGPOBSA-N 0 0 178.235 0.825 10 0 ACAERN O=CC1=NO[C@H]2CSC[C@H]12 107268039 573461928 /nfs/dbraw/zinc/46/19/28/573461928.db2.gz AJNUAXRLZLESSR-XINAWCOVSA-N 0 0 157.194 0.303 10 0 ACAERN [NH3+]C[C@](F)(C(=O)[O-])c1ccccc1 107272320 573461942 /nfs/dbraw/zinc/46/19/42/573461942.db2.gz IYMDEGPPQXPJGK-SECBINFHSA-N 0 0 183.182 0.895 10 0 ACAERN CCC(=O)c1cc(C(=O)OC)[n-]n1 259458368 573461962 /nfs/dbraw/zinc/46/19/62/573461962.db2.gz LQAJWXLJXGZIGX-UHFFFAOYSA-N 0 0 182.179 0.789 10 0 ACAERN Cc1cccc2nnc(CO)n12 258498601 573461964 /nfs/dbraw/zinc/46/19/64/573461964.db2.gz KSSZDISPALTJJB-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN [NH3+]C[C@@](F)(C(=O)[O-])c1ccccc1 107272317 573461968 /nfs/dbraw/zinc/46/19/68/573461968.db2.gz IYMDEGPPQXPJGK-VIFPVBQESA-N 0 0 183.182 0.895 10 0 ACAERN C[C@@H](O)N1C=NN2C=CS[C@H]21 238404238 573461984 /nfs/dbraw/zinc/46/19/84/573461984.db2.gz BWUXBCKGIIOFGZ-RITPCOANSA-N 0 0 171.225 0.387 10 0 ACAERN CCC(=O)[C@@H](OC)C(=O)COC 238225726 573461986 /nfs/dbraw/zinc/46/19/86/573461986.db2.gz APSQHKVUGHMUFT-MRVPVSSYSA-N 0 0 174.196 0.196 10 0 ACAERN CN(C)Cc1cnco1 258367986 573461997 /nfs/dbraw/zinc/46/19/97/573461997.db2.gz ZRZNQQAQLDWUJL-UHFFFAOYSA-N 0 0 126.159 0.736 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]Cc2ccccc2N1 257814793 573462000 /nfs/dbraw/zinc/46/20/00/573462000.db2.gz CSXYRQQVAGHUKR-SECBINFHSA-N 0 0 192.218 0.655 10 0 ACAERN Cc1c(N)nnn1CC(C)C 86491655 573462009 /nfs/dbraw/zinc/46/20/09/573462009.db2.gz AVYOPEJLENUPGW-UHFFFAOYSA-N 0 0 154.217 0.825 10 0 ACAERN O=CC1=NO[C@H]2CSC[C@@H]12 107268036 573462012 /nfs/dbraw/zinc/46/20/12/573462012.db2.gz AJNUAXRLZLESSR-NJGYIYPDSA-N 0 0 157.194 0.303 10 0 ACAERN Cc1c(N)nnn1CCn1cccn1 86491965 573462035 /nfs/dbraw/zinc/46/20/35/573462035.db2.gz RUEDZCUSCBVVDG-UHFFFAOYSA-N 0 0 192.226 0.065 10 0 ACAERN C1C[NH2+][C@@H](c2nnns2)C1 259458849 573462044 /nfs/dbraw/zinc/46/20/44/573462044.db2.gz NFSCALUFVCIBGW-SCSAIBSYSA-N 0 0 156.214 0.358 10 0 ACAERN Cc1c(N)nnn1Cc1cnccn1 86491635 573462077 /nfs/dbraw/zinc/46/20/77/573462077.db2.gz DJFBGYRULBAYPF-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN C/C(=C\[C@@H]1CC[N@@H+](C)C1)C(=O)[O-] 259459092 573462089 /nfs/dbraw/zinc/46/20/89/573462089.db2.gz WQSCBUBQVPBXEA-IVGLGHLBSA-N 0 0 169.224 0.969 10 0 ACAERN NC(=O)N1CCC[C@H]1[C@@H]1CCCC1=O 86493754 573462101 /nfs/dbraw/zinc/46/21/01/573462101.db2.gz WFRLHGPITKHLMV-YUMQZZPRSA-N 0 0 196.250 0.899 10 0 ACAERN COc1c(C)[nH]cc(N)c1=O 258498668 573462124 /nfs/dbraw/zinc/46/21/24/573462124.db2.gz KSUXQJMIQUPZEE-UHFFFAOYSA-N 0 0 154.169 0.686 10 0 ACAERN [NH3+][C@H](C[C@H](F)C1CCC1)C(=O)[O-] 257814956 573462130 /nfs/dbraw/zinc/46/21/30/573462130.db2.gz CPFCJKXSYSDNHA-NKWVEPMBSA-N 0 0 175.203 0.927 10 0 ACAERN COC(=O)c1ccc2c(c1)C[C@H](O)O2 238405550 573462142 /nfs/dbraw/zinc/46/21/42/573462142.db2.gz ZVGRVCFIKWFYQF-SECBINFHSA-N 0 0 194.186 0.727 10 0 ACAERN CN1C(=O)[C@@](F)(CN)c2ccccc21 107272241 573462195 /nfs/dbraw/zinc/46/21/95/573462195.db2.gz QPYGSWHJKWBUDU-SNVBAGLBSA-N 0 0 194.209 0.787 10 0 ACAERN C[C@@H](C1CCC1)n1nnnc1N 124417763 573462206 /nfs/dbraw/zinc/46/22/06/573462206.db2.gz TVEIEDPBYGIKBW-YFKPBYRVSA-N 0 0 167.216 0.616 10 0 ACAERN C[NH2+]CCOc1ncccc1C(=O)[O-] 259459202 573462229 /nfs/dbraw/zinc/46/22/29/573462229.db2.gz MSSZGTJZFGKUPA-UHFFFAOYSA-N 0 0 196.206 0.378 10 0 ACAERN CCOC(=O)[C@@H]1CCC(F)(F)CN1 107271269 573462234 /nfs/dbraw/zinc/46/22/34/573462234.db2.gz MMZRADRAEPWEGD-LURJTMIESA-N 0 0 193.193 0.937 10 0 ACAERN CCc1c(N)nnn1CCOC 86492306 573462271 /nfs/dbraw/zinc/46/22/71/573462271.db2.gz OFZBEFBULFNTER-UHFFFAOYSA-N 0 0 170.216 0.069 10 0 ACAERN Cn1nnc(N)c1C(C)(C)C 86492832 573462287 /nfs/dbraw/zinc/46/22/87/573462287.db2.gz VKOZGJGRICOOAD-UHFFFAOYSA-N 0 0 154.217 0.695 10 0 ACAERN COCCCN1C[C@@H](O)CCC1=O 259459245 573462309 /nfs/dbraw/zinc/46/23/09/573462309.db2.gz PWYZSMCIPUIAJJ-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@@H]1CC(=O)c2nc[nH]c(=O)c21 107268960 573462312 /nfs/dbraw/zinc/46/23/12/573462312.db2.gz KVCRGITWURQEIG-SCSAIBSYSA-N 0 0 164.164 0.872 10 0 ACAERN OCCc1ncc2n1[C@@H](CO)CCC2 258381666 573462349 /nfs/dbraw/zinc/46/23/49/573462349.db2.gz TWSKJTDWFQTLMW-SECBINFHSA-N 0 0 196.250 0.288 10 0 ACAERN COC(=O)[C@@H](N)C[C@@H](O)C1CCC1 257815010 573462386 /nfs/dbraw/zinc/46/23/86/573462386.db2.gz CRZPPCINMBLPGB-JGVFFNPUSA-N 0 0 187.239 0.038 10 0 ACAERN NC(=O)N1CCC[C@@H]1[C@@H]1CCCC1=O 86493759 573462390 /nfs/dbraw/zinc/46/23/90/573462390.db2.gz WFRLHGPITKHLMV-JGVFFNPUSA-N 0 0 196.250 0.899 10 0 ACAERN C[C@H](CO)CN1O[C@H](C2CC2)CC1=O 257814858 573462952 /nfs/dbraw/zinc/46/29/52/573462952.db2.gz BHQNQFLFGHTMGM-CBAPKCEASA-N 0 0 199.250 0.557 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1F 107270074 573462410 /nfs/dbraw/zinc/46/24/10/573462410.db2.gz AYMRZYUMHSEWKQ-VPENINKCSA-N 0 0 147.149 0.160 10 0 ACAERN CC(=O)C[C@@H]1CCCN1C(N)=O 86496999 573462436 /nfs/dbraw/zinc/46/24/36/573462436.db2.gz HRQMDHGICDCOSQ-ZETCQYMHSA-N 0 0 170.212 0.509 10 0 ACAERN Cc1c(N)nnn1CC1CC1 86491718 573462457 /nfs/dbraw/zinc/46/24/57/573462457.db2.gz CMLQYSPSCUOWHU-UHFFFAOYSA-N 0 0 152.201 0.579 10 0 ACAERN C[C@H]1CC(=O)[C@H](C)CN1[C@@H](C)O 238404053 573462496 /nfs/dbraw/zinc/46/24/96/573462496.db2.gz IFWHQZRINBPVQA-GJMOJQLCSA-N 0 0 171.240 0.624 10 0 ACAERN C[C@]1(C2CCOCC2)CNC(=O)C1 257815776 573465386 /nfs/dbraw/zinc/46/53/86/573465386.db2.gz CYBJVEVPHVCQDK-SNVBAGLBSA-N 0 0 183.251 0.939 10 0 ACAERN CCOC(=O)[C@@H]1CNCC(F)(F)C1 107268422 573462522 /nfs/dbraw/zinc/46/25/22/573462522.db2.gz ZIUBPRQHBJXPOQ-LURJTMIESA-N 0 0 193.193 0.794 10 0 ACAERN [NH3+][C@H](C[C@@H](F)C1CCC1)C(=O)[O-] 257814957 573462538 /nfs/dbraw/zinc/46/25/38/573462538.db2.gz CPFCJKXSYSDNHA-RNFRBKRXSA-N 0 0 175.203 0.927 10 0 ACAERN C[C@H](O)Cc1nc(-c2ccc[nH]2)no1 124421181 573462550 /nfs/dbraw/zinc/46/25/50/573462550.db2.gz PNGUHEHGYUCUTH-LURJTMIESA-N 0 0 193.206 0.988 10 0 ACAERN CO[C@H]1C[C@@H]2C(=O)CC[C@@H]2O1 238403920 573462565 /nfs/dbraw/zinc/46/25/65/573462565.db2.gz DMQFOSLSFZTYNY-MHSYXAOVSA-N 0 0 156.181 0.727 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)N1CCCCO1 689956163 573462585 /nfs/dbraw/zinc/46/25/85/573462585.db2.gz MBMMDVZGLHNLAP-JGVFFNPUSA-N 0 0 185.223 0.575 10 0 ACAERN COC(=O)[C@@H]1CCn2c(cnc2C)C1 258379296 573462591 /nfs/dbraw/zinc/46/25/91/573462591.db2.gz SRLVIYHHBUDZFV-MRVPVSSYSA-N 0 0 194.234 0.927 10 0 ACAERN COC(=O)[C@@H]1CC(F)(F)[C@@H](C)N1 107270102 573462598 /nfs/dbraw/zinc/46/25/98/573462598.db2.gz GTPLARMSJPIGFT-UHNVWZDZSA-N 0 0 179.166 0.545 10 0 ACAERN Cc1c(N)nnn1[C@H]1CCOC1 86491729 573462603 /nfs/dbraw/zinc/46/26/03/573462603.db2.gz YSRCYHSZUROXDX-LURJTMIESA-N 0 0 168.200 0.130 10 0 ACAERN O=CC1=NO[C@@H]2CSC[C@H]12 107268033 573462605 /nfs/dbraw/zinc/46/26/05/573462605.db2.gz AJNUAXRLZLESSR-INEUFUBQSA-N 0 0 157.194 0.303 10 0 ACAERN COC(=O)[C@@H](N)C[C@H](O)C1CCC1 257815012 573462613 /nfs/dbraw/zinc/46/26/13/573462613.db2.gz CRZPPCINMBLPGB-YUMQZZPRSA-N 0 0 187.239 0.038 10 0 ACAERN OCCc1cn2c(n1)CCC[C@H]2O 258383360 573462620 /nfs/dbraw/zinc/46/26/20/573462620.db2.gz MUKISLUFSJHBCI-SECBINFHSA-N 0 0 182.223 0.245 10 0 ACAERN CCn1cncc1Cn1cc(N)nn1 86491281 573462637 /nfs/dbraw/zinc/46/26/37/573462637.db2.gz PVRVNQKUBMDGCM-UHFFFAOYSA-N 0 0 192.226 0.125 10 0 ACAERN CC(C)c1nnc2n1C[C@H](O)CC2 258383598 573462649 /nfs/dbraw/zinc/46/26/49/573462649.db2.gz UAYLJJWYSPEQDL-SSDOTTSWSA-N 0 0 181.239 0.709 10 0 ACAERN Cc1nnc2n1CCC[C@@H]2CO 258373758 573462654 /nfs/dbraw/zinc/46/26/54/573462654.db2.gz SRJQJDAESONUSD-SSDOTTSWSA-N 0 0 167.212 0.456 10 0 ACAERN NC(=O)c1n[nH]c2c1CC[C@H](F)C2 107268807 573462657 /nfs/dbraw/zinc/46/26/57/573462657.db2.gz OGLOLQVGYQDEMX-BYPYZUCNSA-N 0 0 183.186 0.335 10 0 ACAERN Cc1c(N)nnn1CCn1ccnc1 86491759 573462667 /nfs/dbraw/zinc/46/26/67/573462667.db2.gz MBEZJIUSTJFIMG-UHFFFAOYSA-N 0 0 192.226 0.065 10 0 ACAERN [NH3+][C@@H]1CCC(F)(F)C[C@H]1C(=O)[O-] 107269228 573462668 /nfs/dbraw/zinc/46/26/68/573462668.db2.gz RSVAIHOCCKHLPE-RFZPGFLSSA-N 0 0 179.166 0.834 10 0 ACAERN Nc1n[nH]cc1CN1CCCOC1=O 86491023 573462688 /nfs/dbraw/zinc/46/26/88/573462688.db2.gz NJTLIOMZJDARGY-UHFFFAOYSA-N 0 0 196.210 0.334 10 0 ACAERN C[C@@H](O)N1C(=O)C[C@@H]1[Si](C)(C)C 238404112 573462697 /nfs/dbraw/zinc/46/26/97/573462697.db2.gz GUNOACUZSSYLGV-SVRRBLITSA-N 0 0 187.315 0.803 10 0 ACAERN CC(C)CN1C(=O)OC[C@@H]1CCO 258378607 573462707 /nfs/dbraw/zinc/46/27/07/573462707.db2.gz XQOHENCBCCUBEB-QMMMGPOBSA-N 0 0 187.239 0.846 10 0 ACAERN Cc1c(N)nnn1CCC1CC1 86491793 573462718 /nfs/dbraw/zinc/46/27/18/573462718.db2.gz AFFRHOQECJYRQB-UHFFFAOYSA-N 0 0 166.228 0.969 10 0 ACAERN C[C@@H]1OC(=O)C2=C(O)CC[C@H]21 238404727 573462722 /nfs/dbraw/zinc/46/27/22/573462722.db2.gz KAUOWACGUDPWBT-KZLJYQGOSA-N 0 0 154.165 0.527 10 0 ACAERN OCCc1ncc2c(n1)CCOC2 257815356 573462744 /nfs/dbraw/zinc/46/27/44/573462744.db2.gz CSVSVPLBJUMWAN-UHFFFAOYSA-N 0 0 180.207 0.084 10 0 ACAERN [NH3+][C@@H](C[C@@H](F)C1CCC1)C(=O)[O-] 257814958 573462767 /nfs/dbraw/zinc/46/27/67/573462767.db2.gz CPFCJKXSYSDNHA-RQJHMYQMSA-N 0 0 175.203 0.927 10 0 ACAERN Cc1csc(C[C@H](O)[C@H](C)O)n1 235602134 573465391 /nfs/dbraw/zinc/46/53/91/573465391.db2.gz YUGOMBFBPPPCGY-BQBZGAKWSA-N 0 0 187.264 0.736 10 0 ACAERN Cn1nc(C[NH3+])c2c1CCC2(F)F 257814969 573462780 /nfs/dbraw/zinc/46/27/80/573462780.db2.gz CQCXPGFFXZHWEM-UHFFFAOYSA-N 0 0 187.193 0.917 10 0 ACAERN [NH3+][C@@H]1CCc2cccnc2NC1=O 142694063 573462798 /nfs/dbraw/zinc/46/27/98/573462798.db2.gz JLTGWMLBROXPJG-SSDOTTSWSA-N 0 0 177.207 0.294 10 0 ACAERN O=C([O-])[C@]12CC[NH2+][C@@H]1CCSC2 257814946 573462823 /nfs/dbraw/zinc/46/28/23/573462823.db2.gz CPBFNZXGTZXNTO-SVRRBLITSA-N 0 0 187.264 0.556 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]Cc2ccccc2N1 257814794 573462828 /nfs/dbraw/zinc/46/28/28/573462828.db2.gz CSXYRQQVAGHUKR-VIFPVBQESA-N 0 0 192.218 0.655 10 0 ACAERN CCOC(=O)[C@H]1CN(C)C(C)(C)C1=O 107272891 573462847 /nfs/dbraw/zinc/46/28/47/573462847.db2.gz YUJKIQWWHBFVQS-ZETCQYMHSA-N 0 0 199.250 0.459 10 0 ACAERN [NH3+][C@@H]1[C@H](C(=O)[O-])CCCC1(F)F 107270827 573462881 /nfs/dbraw/zinc/46/28/81/573462881.db2.gz ZALHAMORGHYEQI-RFZPGFLSSA-N 0 0 179.166 0.834 10 0 ACAERN Cc1c(N)nnn1Cc1cscn1 86491707 573462887 /nfs/dbraw/zinc/46/28/87/573462887.db2.gz JUMGWNQTEJVDAV-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CO[C@H](CO)c1nc(C)c[nH]1 238405315 573462894 /nfs/dbraw/zinc/46/28/94/573462894.db2.gz VHABPGBPLVYCDJ-ZCFIWIBFSA-N 0 0 156.185 0.398 10 0 ACAERN CC(=O)C[C@H]1CCCN1C(C)=O 86496833 573462903 /nfs/dbraw/zinc/46/29/03/573462903.db2.gz PXPZHKMLJHFOLR-SECBINFHSA-N 0 0 169.224 0.976 10 0 ACAERN NC(=O)N1CCC[C@@H]1[C@H]1CCCC1=O 86493756 573462913 /nfs/dbraw/zinc/46/29/13/573462913.db2.gz WFRLHGPITKHLMV-HTQZYQBOSA-N 0 0 196.250 0.899 10 0 ACAERN Cc1c(N)nnn1Cc1cccnc1 86491667 573462918 /nfs/dbraw/zinc/46/29/18/573462918.db2.gz NDORQYMVCWWCGD-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN O=C1NO[C@@H]2CCCC[C@H]2N1 258497921 573462957 /nfs/dbraw/zinc/46/29/57/573462957.db2.gz KQKNUMJUGGXVCZ-PHDIDXHHSA-N 0 0 156.185 0.542 10 0 ACAERN COC(=O)[C@H](N)C[C@@H](O)C1CCC1 257815009 573463005 /nfs/dbraw/zinc/46/30/05/573463005.db2.gz CRZPPCINMBLPGB-HTQZYQBOSA-N 0 0 187.239 0.038 10 0 ACAERN CC[C@@H](C(=O)OC)C1COC1 259460812 573463017 /nfs/dbraw/zinc/46/30/17/573463017.db2.gz NJTBWUBDSUEYSN-SSDOTTSWSA-N 0 0 158.197 0.832 10 0 ACAERN CNO[C@H]1CCCCS1(=O)=O 258034056 573463021 /nfs/dbraw/zinc/46/30/21/573463021.db2.gz SNYAQMVUDCWVSO-ZCFIWIBFSA-N 0 0 179.241 0.062 10 0 ACAERN C[C@](O)(CON)c1cccc(F)c1 257814577 573463041 /nfs/dbraw/zinc/46/30/41/573463041.db2.gz CMMXXONRJMFQRD-VIFPVBQESA-N 0 0 185.198 0.924 10 0 ACAERN O=C1NO[C@H]2CCCC[C@H]2N1 258497922 573463070 /nfs/dbraw/zinc/46/30/70/573463070.db2.gz KQKNUMJUGGXVCZ-RITPCOANSA-N 0 0 156.185 0.542 10 0 ACAERN O=C([O-])C(F)(F)C[C@@H]1CC[NH2+]C1 257814520 573463075 /nfs/dbraw/zinc/46/30/75/573463075.db2.gz CKDOSDYMNGIIKN-YFKPBYRVSA-N 0 0 179.166 0.706 10 0 ACAERN O=C([O-])C1([NH2+]Cc2ccoc2)CC1 130182354 573463094 /nfs/dbraw/zinc/46/30/94/573463094.db2.gz WVXPUXXIIFAQCW-UHFFFAOYSA-N 0 0 181.191 0.986 10 0 ACAERN C/C(=C\[C@H]1CC[N@@H+](C)C1)C(=O)[O-] 259459094 573463104 /nfs/dbraw/zinc/46/31/04/573463104.db2.gz WQSCBUBQVPBXEA-WVXIBAHESA-N 0 0 169.224 0.969 10 0 ACAERN CC(C)OC[C@]1(O)CO[C@H](C)C1 401908483 573463844 /nfs/dbraw/zinc/46/38/44/573463844.db2.gz RUAZOGUNONCOHI-BDAKNGLRSA-N 0 0 174.240 0.951 10 0 ACAERN FC(F)C1=NO[C@H]2COC[C@@H]12 107268004 573463143 /nfs/dbraw/zinc/46/31/43/573463143.db2.gz KGSXQCGTWZRHEU-DMTCNVIQSA-N 0 0 163.123 0.653 10 0 ACAERN Nc1cn(Cc2ccco2)nn1 86491504 573463146 /nfs/dbraw/zinc/46/31/46/573463146.db2.gz WXJDMMNSPJGPGA-UHFFFAOYSA-N 0 0 164.168 0.502 10 0 ACAERN CC(=O)C[C@H]1CCCCN1C(N)=O 86498902 573463152 /nfs/dbraw/zinc/46/31/52/573463152.db2.gz OCYGPGVUYJBVCM-MRVPVSSYSA-N 0 0 184.239 0.899 10 0 ACAERN CC(=O)[C@H]1OC(=S)O[C@H]1C 238406234 573463203 /nfs/dbraw/zinc/46/32/03/573463203.db2.gz VIYIEKXFJXNYQC-CRCLSJGQSA-N 0 0 160.194 0.664 10 0 ACAERN CC(=O)N1[C@@H](C)CC(=O)C[C@@H]1C 139529000 573463235 /nfs/dbraw/zinc/46/32/35/573463235.db2.gz JGUVCEBGWPIZSB-BQBZGAKWSA-N 0 0 169.224 0.975 10 0 ACAERN COC(=O)c1ccc2c(c1O)OCO2 238405435 573463241 /nfs/dbraw/zinc/46/32/41/573463241.db2.gz GYOQBEAHWZBQDH-UHFFFAOYSA-N 0 0 196.158 0.908 10 0 ACAERN Nc1n[nH]cc1CN1CCCC1=O 86491015 573463251 /nfs/dbraw/zinc/46/32/51/573463251.db2.gz PLIOMGJCGZUNOD-UHFFFAOYSA-N 0 0 180.211 0.114 10 0 ACAERN C[C@@H]1CCn2c(CCCO)nnc2C1 258371795 573463290 /nfs/dbraw/zinc/46/32/90/573463290.db2.gz SLEYUHPQAGKGJH-MRVPVSSYSA-N 0 0 195.266 0.785 10 0 ACAERN O=CN1CCC[C@H]1[C@@H]1CCCC1=O 86493622 573463310 /nfs/dbraw/zinc/46/33/10/573463310.db2.gz CXBBZZKPANOROC-IUCAKERBSA-N 0 0 181.235 0.976 10 0 ACAERN Cc1ccc2c(c1)NCc1nnnn1-2 142690302 573463339 /nfs/dbraw/zinc/46/33/39/573463339.db2.gz DQHFLZXOVBMKGD-UHFFFAOYSA-N 0 0 187.206 0.896 10 0 ACAERN Nc1ccn2c(CCCO)nnc2c1 258373738 573463351 /nfs/dbraw/zinc/46/33/51/573463351.db2.gz SRCCVSIMZYMNNS-UHFFFAOYSA-N 0 0 192.222 0.236 10 0 ACAERN C(=Cc1cnon1)c1c[nH]cn1 142697566 573463369 /nfs/dbraw/zinc/46/33/69/573463369.db2.gz QARDTPUAOLHWHE-OWOJBTEDSA-N 0 0 162.152 0.963 10 0 ACAERN CC(=O)C[C@@H]1CCCN1C(C)=O 86496831 573463370 /nfs/dbraw/zinc/46/33/70/573463370.db2.gz PXPZHKMLJHFOLR-VIFPVBQESA-N 0 0 169.224 0.976 10 0 ACAERN CC(C)c1nnc2n1CC[C@@H](CO)C2 258383592 573463380 /nfs/dbraw/zinc/46/33/80/573463380.db2.gz UASYAEWCYLCUJR-MRVPVSSYSA-N 0 0 195.266 0.956 10 0 ACAERN O=C1CC2(CCC2)ON1 257814696 573463434 /nfs/dbraw/zinc/46/34/34/573463434.db2.gz AYTDPAXLNDFGLB-UHFFFAOYSA-N 0 0 127.143 0.361 10 0 ACAERN C[C@@H]1CCCS(=O)(=O)[C@@H]1CO 238404237 573463461 /nfs/dbraw/zinc/46/34/61/573463461.db2.gz XLYFOIRIPCMTJA-RNFRBKRXSA-N 0 0 178.253 0.192 10 0 ACAERN Cc1c(N)nnn1CC1CCOCC1 86491970 573463471 /nfs/dbraw/zinc/46/34/71/573463471.db2.gz LPWNVTRAZQZUHK-UHFFFAOYSA-N 0 0 196.254 0.595 10 0 ACAERN [NH3+][C@H]1CCC(F)(F)C[C@@H]1C(=O)[O-] 107269232 573463472 /nfs/dbraw/zinc/46/34/72/573463472.db2.gz RSVAIHOCCKHLPE-WHFBIAKZSA-N 0 0 179.166 0.834 10 0 ACAERN COc1cc(C[NH3+])ncc1C 238404694 573463475 /nfs/dbraw/zinc/46/34/75/573463475.db2.gz AMYKCQSWXAKNEA-UHFFFAOYSA-N 0 0 152.197 0.857 10 0 ACAERN O=C([O-])[C@@H]1CC2(C[NH2+]1)CC(F)(F)C2 107269650 573463490 /nfs/dbraw/zinc/46/34/90/573463490.db2.gz IYVKFBVXKDUJKQ-YFKPBYRVSA-N 0 0 191.177 0.848 10 0 ACAERN OCCc1cn2c(n1)[C@H](CO)CCC2 258376013 573463496 /nfs/dbraw/zinc/46/34/96/573463496.db2.gz MMEWJSQEPNGHME-QMMMGPOBSA-N 0 0 196.250 0.288 10 0 ACAERN [NH3+][C@H]1[C@H](C(=O)[O-])CCCC1(F)F 107270819 573463508 /nfs/dbraw/zinc/46/35/08/573463508.db2.gz ZALHAMORGHYEQI-UHNVWZDZSA-N 0 0 179.166 0.834 10 0 ACAERN CC[C@@H]1N[C@H](C)C(=O)N1[C@@H]1C[C@@H]1C 124420935 573463512 /nfs/dbraw/zinc/46/35/12/573463512.db2.gz LKUMRVQBVGWNIX-JQCXWYLXSA-N 0 0 182.267 0.951 10 0 ACAERN Cn1ccc(Cn2cc(C=O)cn2)n1 124420783 573463522 /nfs/dbraw/zinc/46/35/22/573463522.db2.gz OFXIVLNTFFXCDP-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN FC(F)C1=NO[C@@H]2COC[C@@H]12 107268000 573463527 /nfs/dbraw/zinc/46/35/27/573463527.db2.gz KGSXQCGTWZRHEU-QWWZWVQMSA-N 0 0 163.123 0.653 10 0 ACAERN Nc1nn[nH]c1C1CC1 86492956 573463536 /nfs/dbraw/zinc/46/35/36/573463536.db2.gz DMJHGYHERMHAJW-UHFFFAOYSA-N 0 0 124.147 0.264 10 0 ACAERN C[C@@H](O)N1C=NN2C=CS[C@@H]21 238404228 573463537 /nfs/dbraw/zinc/46/35/37/573463537.db2.gz BWUXBCKGIIOFGZ-PHDIDXHHSA-N 0 0 171.225 0.387 10 0 ACAERN Cc1cc(Cn2cc(N)nn2)no1 86491267 573463547 /nfs/dbraw/zinc/46/35/47/573463547.db2.gz MOPHPIDMLUYHKL-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN O=C([O-])[C@H]1CC2(C[NH2+]1)CC(F)(F)C2 107269647 573463552 /nfs/dbraw/zinc/46/35/52/573463552.db2.gz IYVKFBVXKDUJKQ-RXMQYKEDSA-N 0 0 191.177 0.848 10 0 ACAERN O=C([O-])[C@]12CC[NH2+][C@H]1CCSC2 257814947 573463563 /nfs/dbraw/zinc/46/35/63/573463563.db2.gz CPBFNZXGTZXNTO-XPUUQOCRSA-N 0 0 187.264 0.556 10 0 ACAERN COC(=O)c1n[nH]nc1C(C)(C)F 107271752 573463565 /nfs/dbraw/zinc/46/35/65/573463565.db2.gz ZLQVNOJTMPOBCP-UHFFFAOYSA-N 0 0 187.174 0.796 10 0 ACAERN CCOC(=O)[C@H]1CNCC(F)(F)C1 107268419 573463602 /nfs/dbraw/zinc/46/36/02/573463602.db2.gz ZIUBPRQHBJXPOQ-ZCFIWIBFSA-N 0 0 193.193 0.794 10 0 ACAERN Nc1n[nH]cc1CNc1ccccn1 86490960 573464612 /nfs/dbraw/zinc/46/46/12/573464612.db2.gz OVVBCRKCETVUJG-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN CC(C)(C)[C@@]1(C)CNC(=O)CO1 258379836 573463648 /nfs/dbraw/zinc/46/36/48/573463648.db2.gz MQHKQQABRYEBPX-SECBINFHSA-N 0 0 171.240 0.938 10 0 ACAERN COC(=O)c1nn(C)nc1C(F)F 107267973 573464914 /nfs/dbraw/zinc/46/49/14/573464914.db2.gz HLDMPBPZZVOFGA-UHFFFAOYSA-N 0 0 191.137 0.539 10 0 ACAERN Cc1c(N)nnn1C[C@@H]1CCCCO1 86491740 573463659 /nfs/dbraw/zinc/46/36/59/573463659.db2.gz UZUOUXSVYFMDOV-QMMMGPOBSA-N 0 0 196.254 0.738 10 0 ACAERN COC(=O)[C@H](N)C[C@H](O)C1CCC1 257815011 573463683 /nfs/dbraw/zinc/46/36/83/573463683.db2.gz CRZPPCINMBLPGB-SFYZADRCSA-N 0 0 187.239 0.038 10 0 ACAERN CCc1c(N)nnn1C[C@@H]1CCOC1 86492093 573463693 /nfs/dbraw/zinc/46/36/93/573463693.db2.gz ROWHSXILVFEULH-ZETCQYMHSA-N 0 0 196.254 0.459 10 0 ACAERN CC(C)(NCc1cscn1)C(N)=O 40674777 573463723 /nfs/dbraw/zinc/46/37/23/573463723.db2.gz GCMUDOIYSJFLLY-UHFFFAOYSA-N 0 0 199.279 0.497 10 0 ACAERN CC(C)(C)c1[nH]nnc1N 86492797 573463741 /nfs/dbraw/zinc/46/37/41/573463741.db2.gz FLDHCKXWRHVKGS-UHFFFAOYSA-N 0 0 140.190 0.684 10 0 ACAERN COC(=O)[C@@H](C)N(C)C(C)(C)CO 126273026 573463756 /nfs/dbraw/zinc/46/37/56/573463756.db2.gz KGJRVOIGXACFAQ-SSDOTTSWSA-N 0 0 189.255 0.251 10 0 ACAERN Cc1c(N)nnn1C1CCOCC1 86491935 573463772 /nfs/dbraw/zinc/46/37/72/573463772.db2.gz ZGFFUQLUAMNYFL-UHFFFAOYSA-N 0 0 182.227 0.520 10 0 ACAERN CC(C)[C@@H](O)CF 107273313 573463781 /nfs/dbraw/zinc/46/37/81/573463781.db2.gz MSBSVVOBWXIQDP-YFKPBYRVSA-N 0 0 106.140 0.973 10 0 ACAERN CCc1c(N)nnn1CC(F)F 86492218 573463802 /nfs/dbraw/zinc/46/38/02/573463802.db2.gz RBMZXGZAIZUGCD-UHFFFAOYSA-N 0 0 176.170 0.688 10 0 ACAERN NC[C@]1(F)C(=O)Nc2ccccc21 107272263 573463863 /nfs/dbraw/zinc/46/38/63/573463863.db2.gz WVDMAYQJYOOQOE-SECBINFHSA-N 0 0 180.182 0.762 10 0 ACAERN Cc1noc(C(=O)[O-])c1[C@@H]1CC[NH2+]C1 257814744 573463886 /nfs/dbraw/zinc/46/38/86/573463886.db2.gz CQMYVMZSOFOJBZ-ZCFIWIBFSA-N 0 0 196.206 0.758 10 0 ACAERN CSC(=O)[C@H]1NC(=O)O[C@H]1C 238405367 573463887 /nfs/dbraw/zinc/46/38/87/573463887.db2.gz QTTRWUNLUICBSS-IMJSIDKUSA-N 0 0 175.209 0.373 10 0 ACAERN FC(F)c1nnn2c1CNCC2 107267854 573463913 /nfs/dbraw/zinc/46/39/13/573463913.db2.gz QTIKOEKEKROCRB-UHFFFAOYSA-N 0 0 174.154 0.319 10 0 ACAERN COC(=O)[C@H](NC/C=C\CO)C1CC1 717443029 573463963 /nfs/dbraw/zinc/46/39/63/573463963.db2.gz SGJPBNQWNANKNB-PKRMOACSSA-N 0 0 199.250 0.076 10 0 ACAERN CC(C)=CCN1C(=O)CNC(=O)[C@H]1C 235600469 573464928 /nfs/dbraw/zinc/46/49/28/573464928.db2.gz VCLQKFZBUQXIQI-MRVPVSSYSA-N 0 0 196.250 0.300 10 0 ACAERN C[C@@H](O)P(=O)([C@H](C)O)[C@H](C)O 238405257 573463977 /nfs/dbraw/zinc/46/39/77/573463977.db2.gz BJRBBIDHOYSMCN-PBXRRBTRSA-N 0 0 182.156 0.364 10 0 ACAERN COC[C@@H](C)n1nnc(N)c1C 86491783 573463978 /nfs/dbraw/zinc/46/39/78/573463978.db2.gz OKMQUBQIWQXEIQ-RXMQYKEDSA-N 0 0 170.216 0.376 10 0 ACAERN Cc1nc(Cn2cc(N)nn2)oc1C 86491412 573464036 /nfs/dbraw/zinc/46/40/36/573464036.db2.gz XTXUKHRQMRRHBI-UHFFFAOYSA-N 0 0 193.210 0.513 10 0 ACAERN C[C@@H](O)OC(=O)c1cccnc1 238404788 573464933 /nfs/dbraw/zinc/46/49/33/573464933.db2.gz CSISQSXQFNRQJW-LURJTMIESA-N 0 0 167.164 0.577 10 0 ACAERN CC[C@@H]1OC[C@@H](CO)O1 140327720 573464058 /nfs/dbraw/zinc/46/40/58/573464058.db2.gz KZODGPRCEZYZRW-PHDIDXHHSA-N 0 0 132.159 0.130 10 0 ACAERN Nc1n[nH]cc1CNc1ccncn1 86490964 573464062 /nfs/dbraw/zinc/46/40/62/573464062.db2.gz IDZDGKAEBBGMRU-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN CCc1cc2nc(C)nn2[nH]1 139861932 573464103 /nfs/dbraw/zinc/46/41/03/573464103.db2.gz AYVJSYMODXFFEO-UHFFFAOYSA-N 0 0 150.185 0.928 10 0 ACAERN OCCc1cn2c(n1)CCC[C@@H]2O 258383362 573464105 /nfs/dbraw/zinc/46/41/05/573464105.db2.gz MUKISLUFSJHBCI-VIFPVBQESA-N 0 0 182.223 0.245 10 0 ACAERN C[C@@H](CO)CN1O[C@H](C2CC2)CC1=O 257814857 573464135 /nfs/dbraw/zinc/46/41/35/573464135.db2.gz BHQNQFLFGHTMGM-APPZFPTMSA-N 0 0 199.250 0.557 10 0 ACAERN CCc1c(N)nnn1Cc1ccno1 86492329 573464139 /nfs/dbraw/zinc/46/41/39/573464139.db2.gz PBOIFELMMBBQIC-UHFFFAOYSA-N 0 0 193.210 0.459 10 0 ACAERN Nc1n[nH]cc1CNc1cnccn1 86491005 573464942 /nfs/dbraw/zinc/46/49/42/573464942.db2.gz HWSHEJIAZQKLEV-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN COC(=O)[C@H]1CC(F)(F)[C@H](C)N1 107270098 573464185 /nfs/dbraw/zinc/46/41/85/573464185.db2.gz GTPLARMSJPIGFT-CRCLSJGQSA-N 0 0 179.166 0.545 10 0 ACAERN CCc1c(N)nnn1CC1CC1 86492123 573464210 /nfs/dbraw/zinc/46/42/10/573464210.db2.gz GVCAHTIXASYSEQ-UHFFFAOYSA-N 0 0 166.228 0.833 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1[NH+]1CCCC1 140695389 573464211 /nfs/dbraw/zinc/46/42/11/573464211.db2.gz HFRZFIRSGFBSGP-RQJHMYQMSA-N 0 0 155.197 0.555 10 0 ACAERN NC[C@@]1(F)C(=O)Nc2ccccc21 107272266 573464223 /nfs/dbraw/zinc/46/42/23/573464223.db2.gz WVDMAYQJYOOQOE-VIFPVBQESA-N 0 0 180.182 0.762 10 0 ACAERN Cc1c(N)nnn1CC[C@@H]1CCCO1 86491978 573464224 /nfs/dbraw/zinc/46/42/24/573464224.db2.gz QLKHPKKEQXQZQE-QMMMGPOBSA-N 0 0 196.254 0.738 10 0 ACAERN COC(=O)[C@@H]1CC(F)(F)[C@H](C)N1 107270104 573464947 /nfs/dbraw/zinc/46/49/47/573464947.db2.gz GTPLARMSJPIGFT-WHFBIAKZSA-N 0 0 179.166 0.545 10 0 ACAERN Cc1noc(C)c1Cn1cc(N)nn1 86491438 573464301 /nfs/dbraw/zinc/46/43/01/573464301.db2.gz OOENPWCQJHQHCZ-UHFFFAOYSA-N 0 0 193.210 0.513 10 0 ACAERN COC(=O)[C@H]1CC(F)(F)[C@@H](C)N1 107270094 573464321 /nfs/dbraw/zinc/46/43/21/573464321.db2.gz GTPLARMSJPIGFT-RFZPGFLSSA-N 0 0 179.166 0.545 10 0 ACAERN Fc1cccc2c1NCc1nnnn1-2 142691657 573464323 /nfs/dbraw/zinc/46/43/23/573464323.db2.gz IRNLPRQYJRDPFO-UHFFFAOYSA-N 0 0 191.169 0.727 10 0 ACAERN CC(C)OC[C@@]1(O)CO[C@@H](C)C1 401908484 573464327 /nfs/dbraw/zinc/46/43/27/573464327.db2.gz RUAZOGUNONCOHI-DTWKUNHWSA-N 0 0 174.240 0.951 10 0 ACAERN C[C@H](CO)CN1O[C@@H](C2CC2)CC1=O 257814859 573464338 /nfs/dbraw/zinc/46/43/38/573464338.db2.gz BHQNQFLFGHTMGM-IONNQARKSA-N 0 0 199.250 0.557 10 0 ACAERN O=C1C[C@](CO)(C2CCCC2)CN1 257814523 573464353 /nfs/dbraw/zinc/46/43/53/573464353.db2.gz CKGJSEANHQWUPE-JTQLQIEISA-N 0 0 183.251 0.675 10 0 ACAERN CC(C)c1c(N)nnn1[C@@H]1CCOC1 86492423 573464365 /nfs/dbraw/zinc/46/43/65/573464365.db2.gz CWIVYFVZNBVHPV-SSDOTTSWSA-N 0 0 196.254 0.945 10 0 ACAERN CC(C)OC[C@]1(O)CO[C@@H](C)C1 401908485 573464367 /nfs/dbraw/zinc/46/43/67/573464367.db2.gz RUAZOGUNONCOHI-IUCAKERBSA-N 0 0 174.240 0.951 10 0 ACAERN C=CNC(=O)CCC(=O)NCCCC 238226175 573464370 /nfs/dbraw/zinc/46/43/70/573464370.db2.gz OOOGFHHARMGYTJ-UHFFFAOYSA-N 0 0 198.266 0.943 10 0 ACAERN O=C([O-])[C@@]12CC[NH2+][C@@H]1CCSC2 257814944 573464390 /nfs/dbraw/zinc/46/43/90/573464390.db2.gz CPBFNZXGTZXNTO-HTRCEHHLSA-N 0 0 187.264 0.556 10 0 ACAERN Cc1c(N)nnn1C[C@@H]1CCOC1 86491678 573464403 /nfs/dbraw/zinc/46/44/03/573464403.db2.gz VAIUJFINTJUVQN-ZETCQYMHSA-N 0 0 182.227 0.205 10 0 ACAERN C[C@@H](CO)CN1O[C@@H](C2CC2)CC1=O 257814860 573464427 /nfs/dbraw/zinc/46/44/27/573464427.db2.gz BHQNQFLFGHTMGM-VXNVDRBHSA-N 0 0 199.250 0.557 10 0 ACAERN CC(C)CN1CCC(=O)N1CCO 257814984 573464442 /nfs/dbraw/zinc/46/44/42/573464442.db2.gz CRCMSCPEJJPIRP-UHFFFAOYSA-N 0 0 186.255 0.084 10 0 ACAERN CO[C@H]1NC(=O)c2ccccc2O1 238404462 573464501 /nfs/dbraw/zinc/46/45/01/573464501.db2.gz FDDHQFISPNWPFW-SECBINFHSA-N 0 0 179.175 0.739 10 0 ACAERN C[C@H]1CNC(=O)C[C@H](C)[NH2+]C1 238404630 573464513 /nfs/dbraw/zinc/46/45/13/573464513.db2.gz JNOLPIUHHQRELN-RQJHMYQMSA-N 0 0 156.229 0.121 10 0 ACAERN C[C@@H]1OC(=O)[C@@H]2CCC(=O)C[C@@H]12 238404556 573464534 /nfs/dbraw/zinc/46/45/34/573464534.db2.gz JLZJOQGEJYLJHW-ARDNSNSESA-N 0 0 168.192 0.917 10 0 ACAERN Cc1c(N)nnn1Cc1ccco1 86491959 573464559 /nfs/dbraw/zinc/46/45/59/573464559.db2.gz RIWOSDDBIPYNPA-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN C[C@@H]1OC(=O)[C@@H]2CC(=O)CC[C@@H]12 238404536 573464563 /nfs/dbraw/zinc/46/45/63/573464563.db2.gz RIQLBJMQOFPOKS-APQOSEDMSA-N 0 0 168.192 0.917 10 0 ACAERN CSC(=O)[C@@H](C)NC(C)=O 238404838 573464568 /nfs/dbraw/zinc/46/45/68/573464568.db2.gz DDKOIXDPKBAREX-SCSAIBSYSA-N 0 0 161.226 0.401 10 0 ACAERN COC(=O)[C@@H](NC/C=C/CO)C1CC1 717443028 573464574 /nfs/dbraw/zinc/46/45/74/573464574.db2.gz SGJPBNQWNANKNB-HPOULIHZSA-N 0 0 199.250 0.076 10 0 ACAERN Nc1n[nH]cc1CNc1ncccn1 86490994 573464603 /nfs/dbraw/zinc/46/46/03/573464603.db2.gz GEIQEZIKMQGYNH-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN O=C1CC(F)(F)CC(=O)N1 107269948 573464618 /nfs/dbraw/zinc/46/46/18/573464618.db2.gz BYDJQGQHNYRADD-UHFFFAOYSA-N 0 0 149.096 0.058 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@H](NN)c1ccc[nH]1 689955878 573464619 /nfs/dbraw/zinc/46/46/19/573464619.db2.gz AGOLIIAXGNADQP-ZQARSLAVSA-N 0 0 181.239 0.554 10 0 ACAERN CC[N@@H+]1CCC[C@@H]1c1nc(=O)o[n-]1 258036119 573464636 /nfs/dbraw/zinc/46/46/36/573464636.db2.gz ODLFUSOLPRGPHA-ZCFIWIBFSA-N 0 0 183.211 0.932 10 0 ACAERN O=CN1CCC[C@@H]1[C@H]1CCCC1=O 86493624 573464656 /nfs/dbraw/zinc/46/46/56/573464656.db2.gz CXBBZZKPANOROC-RKDXNWHRSA-N 0 0 181.235 0.976 10 0 ACAERN [NH3+][C@H]1CCC(F)(F)C[C@H]1C(=O)[O-] 107269237 573464902 /nfs/dbraw/zinc/46/49/02/573464902.db2.gz RSVAIHOCCKHLPE-UHNVWZDZSA-N 0 0 179.166 0.834 10 0 ACAERN CSC(=O)[C@H](C)NC(C)=O 238405180 573464673 /nfs/dbraw/zinc/46/46/73/573464673.db2.gz DDKOIXDPKBAREX-BYPYZUCNSA-N 0 0 161.226 0.401 10 0 ACAERN CN1C(=O)[C@](F)(CN)c2ccccc21 107272244 573464697 /nfs/dbraw/zinc/46/46/97/573464697.db2.gz QPYGSWHJKWBUDU-JTQLQIEISA-N 0 0 194.209 0.787 10 0 ACAERN COC[C@H](C)n1nnc(N)c1C 86491781 573464701 /nfs/dbraw/zinc/46/47/01/573464701.db2.gz OKMQUBQIWQXEIQ-YFKPBYRVSA-N 0 0 170.216 0.376 10 0 ACAERN O[C@@H]1CCc2nc(C3CC3)nn2C1 258356834 573464725 /nfs/dbraw/zinc/46/47/25/573464725.db2.gz LPJNTNZZIXSEBG-SSDOTTSWSA-N 0 0 179.223 0.463 10 0 ACAERN COc1cc(C[NH3+])ncc1O 238404782 573464729 /nfs/dbraw/zinc/46/47/29/573464729.db2.gz MAPTUWXUFDSCQE-UHFFFAOYSA-N 0 0 154.169 0.255 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1cnco1 259461488 573464748 /nfs/dbraw/zinc/46/47/48/573464748.db2.gz AENAVLVSQFIKMZ-ZETCQYMHSA-N 0 0 184.195 0.108 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)N1CCCCO1 689956168 573464753 /nfs/dbraw/zinc/46/47/53/573464753.db2.gz MBMMDVZGLHNLAP-SFYZADRCSA-N 0 0 185.223 0.575 10 0 ACAERN Cc1c(N)nnn1Cc1ccno1 86491991 573464763 /nfs/dbraw/zinc/46/47/63/573464763.db2.gz GVCIGSJIHRWNKX-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN CCc1c(N)nnn1C[C@@H]1CCCO1 86492030 573464777 /nfs/dbraw/zinc/46/47/77/573464777.db2.gz PBKGHYHLZXUBOQ-ZETCQYMHSA-N 0 0 196.254 0.602 10 0 ACAERN CO[C@H](CO)Cn1cccc1 238404431 573464779 /nfs/dbraw/zinc/46/47/79/573464779.db2.gz NCWJDDNOHCVFAO-QMMMGPOBSA-N 0 0 155.197 0.495 10 0 ACAERN [NH3+]CCOc1ncccc1C(=O)[O-] 259461837 573464792 /nfs/dbraw/zinc/46/47/92/573464792.db2.gz MWXASMRSAVZVQZ-UHFFFAOYSA-N 0 0 182.179 0.117 10 0 ACAERN Cc1ccc2c(c1)-n1nnnc1CN2 142689010 573464897 /nfs/dbraw/zinc/46/48/97/573464897.db2.gz NKFXXIINBWKMFZ-UHFFFAOYSA-N 0 0 187.206 0.896 10 0 ACAERN Cc1c(N)nnn1Cc1ncccn1 86491637 573464834 /nfs/dbraw/zinc/46/48/34/573464834.db2.gz VBYCDNVSKQLETQ-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN C[NH2+]C[C@H](Cc1ccco1)C(=O)[O-] 258387658 573464863 /nfs/dbraw/zinc/46/48/63/573464863.db2.gz UADJRCJJLUFFGU-ZETCQYMHSA-N 0 0 183.207 0.742 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@@H](NN)c1ccc[nH]1 689955873 573464887 /nfs/dbraw/zinc/46/48/87/573464887.db2.gz AGOLIIAXGNADQP-NBEYISGCSA-N 0 0 181.239 0.554 10 0 ACAERN CC1=C[C@]2(C)[C@H]1C(=O)N2[C@@H](C)O 238404203 573464890 /nfs/dbraw/zinc/46/48/90/573464890.db2.gz IQGUPMSNCLDKTN-ZXFLCMHBSA-N 0 0 167.208 0.502 10 0 ACAERN CO[C@@H]1C[C@H]1[C@H](NN)c1ccc[nH]1 689955876 573465280 /nfs/dbraw/zinc/46/52/80/573465280.db2.gz AGOLIIAXGNADQP-VDAHYXPESA-N 0 0 181.239 0.554 10 0 ACAERN CCc1c(N)nnn1[C@@H]1CCOC1 86492131 573465293 /nfs/dbraw/zinc/46/52/93/573465293.db2.gz IXQCLKHHXFEJFH-ZCFIWIBFSA-N 0 0 182.227 0.384 10 0 ACAERN CC(C)(O)CN1CCC(=O)N1C1CC1 257815663 573465297 /nfs/dbraw/zinc/46/52/97/573465297.db2.gz BQDFNWSVSCEUHL-UHFFFAOYSA-N 0 0 198.266 0.369 10 0 ACAERN Fc1ccc2c(c1)-n1nnnc1CN2 142690789 573465328 /nfs/dbraw/zinc/46/53/28/573465328.db2.gz YEWJWVMZADULEO-UHFFFAOYSA-N 0 0 191.169 0.727 10 0 ACAERN Cc1c(N)nnn1[C@@H]1CCOC1 86491727 573465330 /nfs/dbraw/zinc/46/53/30/573465330.db2.gz YSRCYHSZUROXDX-ZCFIWIBFSA-N 0 0 168.200 0.130 10 0 ACAERN CO[C@H]1C[C@@H]2C(=O)CC[C@@H]2CO1 238403899 573465332 /nfs/dbraw/zinc/46/53/32/573465332.db2.gz DLBZRETVSNGOPJ-BKPPORCPSA-N 0 0 170.208 0.975 10 0 ACAERN Cc1ccc(Cn2cc(N)nn2)o1 86491304 573465350 /nfs/dbraw/zinc/46/53/50/573465350.db2.gz IOYVGNMPCFGPRC-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN Nc1n[nH]cc1CNc1ncns1 86490950 573465359 /nfs/dbraw/zinc/46/53/59/573465359.db2.gz KRMMEQBDWOWQTR-UHFFFAOYSA-N 0 0 196.239 0.456 10 0 ACAERN O=CN1CCC[C@H]1[C@H]1CCCC1=O 86493621 573465398 /nfs/dbraw/zinc/46/53/98/573465398.db2.gz CXBBZZKPANOROC-BDAKNGLRSA-N 0 0 181.235 0.976 10 0 ACAERN Cc1cc(Cn2cc(N)nn2)on1 86491303 573465412 /nfs/dbraw/zinc/46/54/12/573465412.db2.gz MAWSJAGHLNHELL-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN C[C@@H](O)N1OC1(C)C 238404087 573465418 /nfs/dbraw/zinc/46/54/18/573465418.db2.gz GZJLLMICPKMQPW-NJXYFUOMSA-N 0 0 117.148 0.308 10 0 ACAERN CC(C)c1[nH]nnc1N 86492460 573465420 /nfs/dbraw/zinc/46/54/20/573465420.db2.gz OEWPIFRYGXWSBR-UHFFFAOYSA-N 0 0 126.163 0.510 10 0 ACAERN CCCc1c(N)nnn1[C@H]1CCOC1 86492615 573465425 /nfs/dbraw/zinc/46/54/25/573465425.db2.gz FZNJMZIRYXYLHM-ZETCQYMHSA-N 0 0 196.254 0.774 10 0 ACAERN Nc1n[nH]cc1CN1CCCCC1=O 86491019 573465456 /nfs/dbraw/zinc/46/54/56/573465456.db2.gz IHBNQODFMJZWJE-UHFFFAOYSA-N 0 0 194.238 0.504 10 0 ACAERN O=C1COC[C@@H](CO)N1C1CCCC1 258356816 573465492 /nfs/dbraw/zinc/46/54/92/573465492.db2.gz WEJJEYYVGRBQAB-SECBINFHSA-N 0 0 199.250 0.149 10 0 ACAERN COCC[C@]1(C)[NH2+]CCO1 258357592 573465498 /nfs/dbraw/zinc/46/54/98/573465498.db2.gz GBOMKFGSBBWJIF-SSDOTTSWSA-N 0 0 145.202 0.359 10 0 ACAERN CCc1c(N)nnn1[C@H]1CCOC1 86492133 573465519 /nfs/dbraw/zinc/46/55/19/573465519.db2.gz IXQCLKHHXFEJFH-LURJTMIESA-N 0 0 182.227 0.384 10 0 ACAERN OCCc1cnn(C2CCOCC2)c1 257815973 573465556 /nfs/dbraw/zinc/46/55/56/573465556.db2.gz DERXTZOKTBAYPL-UHFFFAOYSA-N 0 0 196.250 0.769 10 0 ACAERN OCCCc1nnc2n1CCC[C@H]2O 258398354 573465559 /nfs/dbraw/zinc/46/55/59/573465559.db2.gz USHNVRPAXSJJQP-SSDOTTSWSA-N 0 0 197.238 0.030 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N1CCCCO1 689956159 573465594 /nfs/dbraw/zinc/46/55/94/573465594.db2.gz MBMMDVZGLHNLAP-HTQZYQBOSA-N 0 0 185.223 0.575 10 0 ACAERN C[C@@H]1CCCS(=O)(=O)[C@H]1CO 238404277 573465595 /nfs/dbraw/zinc/46/55/95/573465595.db2.gz XLYFOIRIPCMTJA-RQJHMYQMSA-N 0 0 178.253 0.192 10 0 ACAERN O=C1COC[C@@H](CO)N1c1ccco1 258035232 573465632 /nfs/dbraw/zinc/46/56/32/573465632.db2.gz HPGGTVBYOXMJCN-SSDOTTSWSA-N 0 0 197.190 0.004 10 0 ACAERN COC(=O)c1cccc(NN)c1OC 238403876 573465650 /nfs/dbraw/zinc/46/56/50/573465650.db2.gz CNYNVQBYLCGEJM-UHFFFAOYSA-N 0 0 196.206 0.767 10 0 ACAERN CO[C@H]1C[C@@H]1C(=O)N1CCC(=O)CC1 689885636 573465667 /nfs/dbraw/zinc/46/56/67/573465667.db2.gz IUZIDQNDMNMDPH-IUCAKERBSA-N 0 0 197.234 0.213 10 0 ACAERN C[C@@H]1Cc2cc(C(N)=O)ccc2C[NH2+]1 238404414 573465668 /nfs/dbraw/zinc/46/56/68/573465668.db2.gz OZBOXTWPCVWLAH-SSDOTTSWSA-N 0 0 190.246 0.820 10 0 ACAERN CCOC(=O)[C@H]1Cc2cncnc2C1 259461394 573466951 /nfs/dbraw/zinc/46/69/51/573466951.db2.gz ACRBXXHEUCBONW-ZETCQYMHSA-N 0 0 192.218 0.755 10 0 ACAERN CC(=O)N(C)[C@@H](CO)c1cc[nH]c1 259461518 573465694 /nfs/dbraw/zinc/46/56/94/573465694.db2.gz WWRHDZFLKOVADF-VIFPVBQESA-N 0 0 182.223 0.526 10 0 ACAERN C[C@@H](O)SCCCO 238405477 573465705 /nfs/dbraw/zinc/46/57/05/573465705.db2.gz VFGZHPXUJQPHSB-YFKPBYRVSA-N 0 0 136.216 0.440 10 0 ACAERN CCOC(=O)[C@@H]1CC(=O)N(CC)[C@@H]1C 259461357 573465804 /nfs/dbraw/zinc/46/58/04/573465804.db2.gz ACDLONLHJBLVJZ-HTQZYQBOSA-N 0 0 199.250 0.806 10 0 ACAERN COc1ccc2c(c1)[C@@H](O)N=CN2 238403943 573465825 /nfs/dbraw/zinc/46/58/25/573465825.db2.gz OUKKBWXBBAOSPG-SECBINFHSA-N 0 0 178.191 0.949 10 0 ACAERN COC(=O)[C@@H](NC/C=C\CO)C1CC1 717443032 573465854 /nfs/dbraw/zinc/46/58/54/573465854.db2.gz SGJPBNQWNANKNB-XADBCAIWSA-N 0 0 199.250 0.076 10 0 ACAERN CCOC(=O)[C@H]1Cc2ocnc2CN1 258034917 573465878 /nfs/dbraw/zinc/46/58/78/573465878.db2.gz PLVOOUHKGVOXHP-ZCFIWIBFSA-N 0 0 196.206 0.252 10 0 ACAERN COC(=O)c1ccc2c[nH]nc2c1N 257815602 573465942 /nfs/dbraw/zinc/46/59/42/573465942.db2.gz DAJHWPZRUCYHDN-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN Cc1nc2n(n1)CC[C@@H](CO)C2 258391420 573465998 /nfs/dbraw/zinc/46/59/98/573465998.db2.gz NEACDKWOTHPEPY-SSDOTTSWSA-N 0 0 167.212 0.141 10 0 ACAERN COC(=O)[C@@](N)(C(C)C)[C@@H](C)F 257815832 573466049 /nfs/dbraw/zinc/46/60/49/573466049.db2.gz DAEWVJRUSWBERS-HTRCEHHLSA-N 0 0 177.219 0.871 10 0 ACAERN COCCC[C@H]1OC[C@@H](CO)O1 258400375 573466079 /nfs/dbraw/zinc/46/60/79/573466079.db2.gz BZFFTZYAYSPAPQ-SFYZADRCSA-N 0 0 176.212 0.147 10 0 ACAERN CC(=O)N(C)[C@H](CO)c1cc[nH]c1 259461517 573466095 /nfs/dbraw/zinc/46/60/95/573466095.db2.gz WWRHDZFLKOVADF-SECBINFHSA-N 0 0 182.223 0.526 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](C[C@H]2CCOC2)C[NH2+]1 258357499 573466153 /nfs/dbraw/zinc/46/61/53/573466153.db2.gz ZBBXMKNINRGEMC-HLTSFMKQSA-N 0 0 199.250 0.476 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](C[C@@H]2CCOC2)C[NH2+]1 258357497 573466160 /nfs/dbraw/zinc/46/61/60/573466160.db2.gz ZBBXMKNINRGEMC-CIUDSAMLSA-N 0 0 199.250 0.476 10 0 ACAERN CC(C)(C)[C@](F)(C[NH3+])C(=O)[O-] 107273998 573466171 /nfs/dbraw/zinc/46/61/71/573466171.db2.gz ZZDLOOQUBNFMEU-ZETCQYMHSA-N 0 0 163.192 0.784 10 0 ACAERN C[C@H]1CCc2nc(CCCO)nn2C1 258496987 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Nc1ccc(F)cc1[C@H](O)CCO 257819459 573482911 /nfs/dbraw/zinc/48/29/11/573482911.db2.gz FGVBKYZBJVHPFB-SECBINFHSA-N 0 0 185.198 0.824 10 0 ACAERN C[C@@H]1CCc2[nH]c(=O)cnc2C1 238414669 573482946 /nfs/dbraw/zinc/48/29/46/573482946.db2.gz QJAXIJLDELOPMW-ZCFIWIBFSA-N 0 0 164.208 0.895 10 0 ACAERN C[C@@H]1CC(=O)[C@H](C)CC(=O)N1 238415781 573482954 /nfs/dbraw/zinc/48/29/54/573482954.db2.gz JPXLWYJNWDQQEM-PHDIDXHHSA-N 0 0 155.197 0.490 10 0 ACAERN C[C@H](C(=O)[O-])C1CN(CC(F)F)C1 130144502 573482973 /nfs/dbraw/zinc/48/29/73/573482973.db2.gz PKJQQGBZKICEKL-YFKPBYRVSA-N 0 0 193.193 0.904 10 0 ACAERN Cc1ccccc1CCNC(=O)C=O 258675679 573482988 /nfs/dbraw/zinc/48/29/88/573482988.db2.gz KGGTVOFYNMUISF-UHFFFAOYSA-N 0 0 191.230 0.853 10 0 ACAERN COC(=O)C(=O)CCc1ccon1 259471110 573482997 /nfs/dbraw/zinc/48/29/97/573482997.db2.gz BNYBVKNZZNFDQP-UHFFFAOYSA-N 0 0 183.163 0.349 10 0 ACAERN C[C@H](CO)CNCC(F)F 83402293 573483001 /nfs/dbraw/zinc/48/30/01/573483001.db2.gz OWPODRNBVGCPNL-YFKPBYRVSA-N 0 0 153.172 0.470 10 0 ACAERN COC[C@@H](NC(N)=S)C(C)C 83398653 573483047 /nfs/dbraw/zinc/48/30/47/573483047.db2.gz UWRZUHYGKZYELZ-ZCFIWIBFSA-N 0 0 176.285 0.491 10 0 ACAERN CCCO[C@H](C)OC(=O)[C@@H](C)O 238250302 573483053 /nfs/dbraw/zinc/48/30/53/573483053.db2.gz CNIGHCWHGQIBMR-RQJHMYQMSA-N 0 0 176.212 0.683 10 0 ACAERN COc1cccn2c(CCO)nnc12 257818881 573483065 /nfs/dbraw/zinc/48/30/65/573483065.db2.gz FFAFHUHWCRLIHT-UHFFFAOYSA-N 0 0 193.206 0.273 10 0 ACAERN CS(=O)(=O)[C@H]1CCC[C@@]12CO2 83397065 573483071 /nfs/dbraw/zinc/48/30/71/573483071.db2.gz AKIZFJAKUVZCHQ-NKWVEPMBSA-N 0 0 176.237 0.353 10 0 ACAERN COC[C@H](C)CN1C(=O)CN[C@H]1C 145410485 573483072 /nfs/dbraw/zinc/48/30/72/573483072.db2.gz RIQVAKKKGNORPG-HTQZYQBOSA-N 0 0 186.255 0.047 10 0 ACAERN COC(=O)N1CC[C@@H]2[C@@H](O)CCC[C@H]21 238415131 573483083 /nfs/dbraw/zinc/48/30/83/573483083.db2.gz SJQCWQGVHABMOV-YIZRAAEISA-N 0 0 199.250 0.988 10 0 ACAERN C[C@@H]1C[C@@H](O)[C@H](O)C=CC=CC(=O)O1 308596460 573483087 /nfs/dbraw/zinc/48/30/87/573483087.db2.gz SAZJFRBQDIBJEF-IWSPIJDZSA-N 0 0 198.218 0.156 10 0 ACAERN CC(=O)N[C@H](C)Cc1noc(C)n1 238415771 573483092 /nfs/dbraw/zinc/48/30/92/573483092.db2.gz XOHYBJMWDOWNSG-RXMQYKEDSA-N 0 0 183.211 0.445 10 0 ACAERN [NH3+][C@H](/C=C/C(=O)[O-])c1ccc[nH]1 259471483 573483102 /nfs/dbraw/zinc/48/31/02/573483102.db2.gz PENBZSSXPVNKBT-FCJGRKLLSA-N 0 0 166.180 0.655 10 0 ACAERN COC(=O)[C@@H](C)c1n[nH]cc1C 259471030 573483127 /nfs/dbraw/zinc/48/31/27/573483127.db2.gz BLOYDVKBJSECSJ-LURJTMIESA-N 0 0 168.196 0.995 10 0 ACAERN C=COCCCCCNC(N)=O 78454437 573483167 /nfs/dbraw/zinc/48/31/67/573483167.db2.gz XIKVLURTARLGEJ-UHFFFAOYSA-N 0 0 172.228 0.985 10 0 ACAERN CO[C@]1(C)OCC[C@@H]1O 238415183 573483172 /nfs/dbraw/zinc/48/31/72/573483172.db2.gz WPIRMFYDNWXXFE-NTSWFWBYSA-N 0 0 132.159 0.130 10 0 ACAERN C[C@H](CO)CN1OCCCC1=O 257818512 573483176 /nfs/dbraw/zinc/48/31/76/573483176.db2.gz FAZCDASDZJHMIX-ZETCQYMHSA-N 0 0 173.212 0.169 10 0 ACAERN CO[C@H](CC(=O)[O-])[C@@H]1CCC[NH2+]C1 257819666 573483206 /nfs/dbraw/zinc/48/32/06/573483206.db2.gz FKTVZERLVOGPIL-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN Cc1cccc([C@H](O)CN(C)N)c1 257818903 573483217 /nfs/dbraw/zinc/48/32/17/573483217.db2.gz FCIHETKWCGCIST-SNVBAGLBSA-N 0 0 180.251 0.834 10 0 ACAERN C[C@@H]1CC(=O)[C@@]2(C)O[C@@H]12 238415535 573483223 /nfs/dbraw/zinc/48/32/23/573483223.db2.gz YUQDTZCWSUXTBE-PRMYIZFSSA-N 0 0 126.155 0.753 10 0 ACAERN COC(=O)[C@H](C(=O)NC1CC1)C(C)C 258675632 573483225 /nfs/dbraw/zinc/48/32/25/573483225.db2.gz HYYVDBKYRXHKNX-QMMMGPOBSA-N 0 0 199.250 0.710 10 0 ACAERN CCn1nncc1[C@H](O)[C@H]1C[C@H]1OC 689961720 573483234 /nfs/dbraw/zinc/48/32/34/573483234.db2.gz QOVXLKRGJIPXTH-NBEYISGCSA-N 0 0 197.238 0.366 10 0 ACAERN CCOC(=O)c1ncc2c(n1)OCC2 259469738 573483269 /nfs/dbraw/zinc/48/32/69/573483269.db2.gz BDAIRAMDONRPQW-UHFFFAOYSA-N 0 0 194.190 0.588 10 0 ACAERN C[C@](F)(C[C@@H]1CC[NH2+]C1)C(=O)[O-] 257819533 573483426 /nfs/dbraw/zinc/48/34/26/573483426.db2.gz FIBWEVGJCYHTRN-XPUUQOCRSA-N 0 0 175.203 0.799 10 0 ACAERN O=C([O-])[C@@H]([NH2+][C@@H]1CCCOC1)C1CC1 83408144 573483321 /nfs/dbraw/zinc/48/33/21/573483321.db2.gz IJVXXPIJVWGBLN-BDAKNGLRSA-N 0 0 199.250 0.618 10 0 ACAERN Cc1c(-c2ncc(N)cn2)cnn1C 86552482 573483341 /nfs/dbraw/zinc/48/33/41/573483341.db2.gz HQNRKDVQEUVSQW-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC[C@@]1(C)CCC(=O)NC1=O 3638743 573483353 /nfs/dbraw/zinc/48/33/53/573483353.db2.gz NTVHPNIYLWFSOL-QMMMGPOBSA-N 0 0 155.197 0.839 10 0 ACAERN Cc1[nH]c(=O)nc2c1C(=O)CC2 107296902 573484958 /nfs/dbraw/zinc/48/49/58/573484958.db2.gz CWDSNFVYRVLXAN-UHFFFAOYSA-N 0 0 164.164 0.620 10 0 ACAERN COC[C@@H](O)c1cnn(C)c1C 86552666 573484971 /nfs/dbraw/zinc/48/49/71/573484971.db2.gz QMZJTPBIULZOLH-MRVPVSSYSA-N 0 0 170.212 0.408 10 0 ACAERN C[C@H](F)[C@@]([NH3+])(C(=O)[O-])C1CCC1 257819097 573484430 /nfs/dbraw/zinc/48/44/30/573484430.db2.gz FGKXVVIGQQZAGD-XNCJUZBTSA-N 0 0 175.203 0.927 10 0 ACAERN C[C@@]12C=C[C@@H](CC1=O)[C@@H]2CO 238415886 573484451 /nfs/dbraw/zinc/48/44/51/573484451.db2.gz HMQAESDORJZTCV-ZKWXMUAHSA-N 0 0 152.193 0.760 10 0 ACAERN NCc1nnc(N[C@H]2CCCOC2)o1 236280222 573484459 /nfs/dbraw/zinc/48/44/59/573484459.db2.gz YGMYFVNMEPMQFR-LURJTMIESA-N 0 0 198.226 0.119 10 0 ACAERN CCO[C@@H](C)CNC(=O)N(C)C 126361818 573484465 /nfs/dbraw/zinc/48/44/65/573484465.db2.gz JCLZVDGTZJLMDL-ZETCQYMHSA-N 0 0 174.244 0.683 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1CNc2ccccc21 107293881 573484477 /nfs/dbraw/zinc/48/44/77/573484477.db2.gz ZWDRDZRNSQFKSJ-VXNVDRBHSA-N 0 0 192.218 0.608 10 0 ACAERN CCOC(=O)c1nc2c([nH]1)CCO2 259470996 573484521 /nfs/dbraw/zinc/48/45/21/573484521.db2.gz BKXPFHQNIVHJNY-UHFFFAOYSA-N 0 0 182.179 0.521 10 0 ACAERN COC(=N)c1cnn(C)c1C 86552758 573484529 /nfs/dbraw/zinc/48/45/29/573484529.db2.gz VEBMUCWSFVXKFX-UHFFFAOYSA-N 0 0 153.185 0.700 10 0 ACAERN CCO[C@@H](C)CNC(=O)c1cn[nH]c1 126363694 573484566 /nfs/dbraw/zinc/48/45/66/573484566.db2.gz ZTSKLMCQGLTZQP-ZETCQYMHSA-N 0 0 197.238 0.565 10 0 ACAERN COC(=O)N1CCc2nccnc2C1 238415508 573484584 /nfs/dbraw/zinc/48/45/84/573484584.db2.gz HWGMFGTYTMPIBP-UHFFFAOYSA-N 0 0 193.206 0.601 10 0 ACAERN C[C@@H]1N=C(c2ccc(N)cc2)NC1=O 238415147 573484592 /nfs/dbraw/zinc/48/45/92/573484592.db2.gz XOCDYVXAAZLAFW-LURJTMIESA-N 0 0 189.218 0.534 10 0 ACAERN O=C([O-])[C@H]1CCC[N@@H+]1[C@@H]1CCCOC1 83403999 573484594 /nfs/dbraw/zinc/48/45/94/573484594.db2.gz SSOLHIRWALDFNB-RKDXNWHRSA-N 0 0 199.250 0.714 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(CCO)N1C 257819599 573484609 /nfs/dbraw/zinc/48/46/09/573484609.db2.gz FJCLPVYNNIAOKY-QMMMGPOBSA-N 0 0 186.255 0.082 10 0 ACAERN CCNC(=S)NC[C@H](C)OCC 126304702 573484610 /nfs/dbraw/zinc/48/46/10/573484610.db2.gz OYAZYLXZTBCKCH-ZETCQYMHSA-N 0 0 190.312 0.895 10 0 ACAERN COC(=O)c1nn(C)c(Cl)c1N 257819525 573484740 /nfs/dbraw/zinc/48/47/40/573484740.db2.gz FLVOFALMSATIOB-UHFFFAOYSA-N 0 0 189.602 0.442 10 0 ACAERN COC[C@H](NC(N)=S)C(C)C 83398656 573484742 /nfs/dbraw/zinc/48/47/42/573484742.db2.gz UWRZUHYGKZYELZ-LURJTMIESA-N 0 0 176.285 0.491 10 0 ACAERN C[C@H]1C(=O)C[C@@H](C)N(C)C1=O 238415707 573484718 /nfs/dbraw/zinc/48/47/18/573484718.db2.gz DXYGEESTUPAKOW-RITPCOANSA-N 0 0 155.197 0.442 10 0 ACAERN C[C@@H]1ON=C(Br)[C@@H]1CO 238414925 573484738 /nfs/dbraw/zinc/48/47/38/573484738.db2.gz JTMFCNCHSSCPPB-IUYQGCFVSA-N 0 0 194.028 0.722 10 0 ACAERN OCCOc1cnc(=S)[nH]c1 258399785 573484989 /nfs/dbraw/zinc/48/49/89/573484989.db2.gz IHUXGTZEVLODAF-UHFFFAOYSA-N 0 0 172.209 0.136 10 0 ACAERN Cc1nc(=O)[nH]c2c1CCOCC2 257819647 573484769 /nfs/dbraw/zinc/48/47/69/573484769.db2.gz FKIYZLXKANLTIQ-UHFFFAOYSA-N 0 0 180.207 0.606 10 0 ACAERN Cc1c([C@@H](O)[C@@H]2CCOC2)cnn1C 86552557 573484787 /nfs/dbraw/zinc/48/47/87/573484787.db2.gz WKNSEOHZZBFHLM-SCZZXKLOSA-N 0 0 196.250 0.798 10 0 ACAERN CCOC(=O)[C@H]1NCc2scnc21 259470939 573484793 /nfs/dbraw/zinc/48/47/93/573484793.db2.gz BKEJENUBBJFVDU-ZETCQYMHSA-N 0 0 198.247 0.851 10 0 ACAERN CSC1=NC(C)(C)[C@@H](C(=O)[O-])N1 238415009 573484927 /nfs/dbraw/zinc/48/49/27/573484927.db2.gz IWFONPPWUHEWEN-SCSAIBSYSA-N 0 0 188.252 0.540 10 0 ACAERN CS(=O)(=O)[C@H]1CCC[C@]12CO2 83397071 573484833 /nfs/dbraw/zinc/48/48/33/573484833.db2.gz AKIZFJAKUVZCHQ-BQBZGAKWSA-N 0 0 176.237 0.353 10 0 ACAERN COC[C@H](NC#N)C(C)C 83400160 573484853 /nfs/dbraw/zinc/48/48/53/573484853.db2.gz YASJZVUIKPWDLW-ZETCQYMHSA-N 0 0 142.202 0.728 10 0 ACAERN CO[C@]1(C)OCC[C@H]1O 238415233 573484872 /nfs/dbraw/zinc/48/48/72/573484872.db2.gz WPIRMFYDNWXXFE-PHDIDXHHSA-N 0 0 132.159 0.130 10 0 ACAERN CC[C@@H]1O[C@H]1CC(=O)OC 135689850 573484912 /nfs/dbraw/zinc/48/49/12/573484912.db2.gz BMHZOKGXDUEIST-WDSKDSINSA-N 0 0 144.170 0.727 10 0 ACAERN NOCCc1ccc(NC(N)=O)cc1 258039088 573487351 /nfs/dbraw/zinc/48/73/51/573487351.db2.gz JNXXAPSWOXRABR-UHFFFAOYSA-N 0 0 195.222 0.610 10 0 ACAERN Cc1c([C@@H]2COC(=O)N2)cnn1C 86553330 573487365 /nfs/dbraw/zinc/48/73/65/573487365.db2.gz WWWYMRZCMDBWNX-ZETCQYMHSA-N 0 0 181.195 0.509 10 0 ACAERN COC(=O)c1nonc1OC(C)C 259469790 573487474 /nfs/dbraw/zinc/48/74/74/573487474.db2.gz BENJVRWIPSNZJF-UHFFFAOYSA-N 0 0 186.167 0.643 10 0 ACAERN COC(=O)[C@H](O)c1cccnc1C 78466454 573488905 /nfs/dbraw/zinc/48/89/05/573488905.db2.gz BXABTNSLHSYUBM-MRVPVSSYSA-N 0 0 181.191 0.596 10 0 ACAERN Nc1cn(C2CCOCC2)cnc1=O 258038100 573488681 /nfs/dbraw/zinc/48/86/81/573488681.db2.gz ZOKCKVXBMDUHCI-UHFFFAOYSA-N 0 0 195.222 0.177 10 0 ACAERN O=C1CCn2c(cnc2Cl)N1 75119016 573486843 /nfs/dbraw/zinc/48/68/43/573486843.db2.gz BBYFFDOKFFGLBV-UHFFFAOYSA-N 0 0 171.587 0.879 10 0 ACAERN CC(=O)NC(=O)C1CCC1 197368305 573489405 /nfs/dbraw/zinc/48/94/05/573489405.db2.gz FNULVUFBHSJVTB-UHFFFAOYSA-N 0 0 141.170 0.449 10 0 ACAERN Cc1n[nH]c2c1C(=O)CC2 107296860 573486651 /nfs/dbraw/zinc/48/66/51/573486651.db2.gz JOLAHNMMEMTMGY-UHFFFAOYSA-N 0 0 136.154 0.847 10 0 ACAERN COc1ccc(C=O)n1C 75118837 573486669 /nfs/dbraw/zinc/48/66/69/573486669.db2.gz JZSKMNVPJFVLIV-UHFFFAOYSA-N 0 0 139.154 0.846 10 0 ACAERN O=c1nc(-c2ccncc2)c(F)c[nH]1 236279260 573486680 /nfs/dbraw/zinc/48/66/80/573486680.db2.gz QAAQIYQADXGWIY-UHFFFAOYSA-N 0 0 191.165 0.971 10 0 ACAERN C[C@@H]1CCC[C@@]2(C1)NC(=O)N(N)C2=O 238416652 573486699 /nfs/dbraw/zinc/48/66/99/573486699.db2.gz GXJZKSVPULXYOL-MUWHJKNJSA-N 0 0 197.238 0.361 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@H]1CNc2ccccc21 107293879 573486715 /nfs/dbraw/zinc/48/67/15/573486715.db2.gz ZWDRDZRNSQFKSJ-CBAPKCEASA-N 0 0 192.218 0.608 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(O)c1F 238416692 573486741 /nfs/dbraw/zinc/48/67/41/573486741.db2.gz ACZRSSSRKNRXEZ-VIFPVBQESA-N 0 0 199.181 0.790 10 0 ACAERN Cc1ncc2c(n1)CCC2=O 107296886 573486743 /nfs/dbraw/zinc/48/67/43/573486743.db2.gz YXDXMICVXMWWSA-UHFFFAOYSA-N 0 0 148.165 0.914 10 0 ACAERN CCOC[C@H](O)c1cnn(C)c1C 86552698 573486757 /nfs/dbraw/zinc/48/67/57/573486757.db2.gz GAGPNXIWLIZHJI-VIFPVBQESA-N 0 0 184.239 0.798 10 0 ACAERN CCn1nncc1[C@H](O)[C@@H]1C[C@H]1OC 689961718 573486759 /nfs/dbraw/zinc/48/67/59/573486759.db2.gz QOVXLKRGJIPXTH-FTLITQJKSA-N 0 0 197.238 0.366 10 0 ACAERN C[C@@H]([NH3+])CC[C@@H](C)[P@@](=O)([O-])O 238416914 573486784 /nfs/dbraw/zinc/48/67/84/573486784.db2.gz NYMBGDHUMQDSFU-PHDIDXHHSA-N 0 0 181.172 0.680 10 0 ACAERN COC[C@@H](C)CN1C(=O)CN[C@H]1C 145410812 573486847 /nfs/dbraw/zinc/48/68/47/573486847.db2.gz RIQVAKKKGNORPG-JGVFFNPUSA-N 0 0 186.255 0.047 10 0 ACAERN COC(=O)c1cn2ccnc2cc1N 238416096 573486848 /nfs/dbraw/zinc/48/68/48/573486848.db2.gz BYHHZQGKNLWGFJ-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN C[C@@H]1CC(O)=C2C(=O)OC[C@H]21 238416712 573486881 /nfs/dbraw/zinc/48/68/81/573486881.db2.gz PVYDUYMJGJASKU-JCGDXUMPSA-N 0 0 154.165 0.385 10 0 ACAERN CS(=O)(=O)[C@@H]1CCC[C@]12CO2 83397068 573486887 /nfs/dbraw/zinc/48/68/87/573486887.db2.gz AKIZFJAKUVZCHQ-RQJHMYQMSA-N 0 0 176.237 0.353 10 0 ACAERN NC(=O)C/C=C/Cl 211840813 573487340 /nfs/dbraw/zinc/48/73/40/573487340.db2.gz KCYVZYALNSNRIB-HNQUOIGGSA-N 0 0 119.551 0.614 10 0 ACAERN C[C@@H]1O[C@@H](N(C)C)[C@@H](C)C1=O 238416793 573486900 /nfs/dbraw/zinc/48/69/00/573486900.db2.gz HSGGTZLFFAZJNO-VMHSAVOQSA-N 0 0 157.213 0.498 10 0 ACAERN OCCCc1cn2c(n1)CC[C@@H](O)C2 258678380 573486921 /nfs/dbraw/zinc/48/69/21/573486921.db2.gz XRHJIEYASVQICW-SECBINFHSA-N 0 0 196.250 0.115 10 0 ACAERN Cc1noc2[nH]c(=O)[nH]c12 258039606 573486942 /nfs/dbraw/zinc/48/69/42/573486942.db2.gz PXLIDRVRSAKZTM-UHFFFAOYSA-N 0 0 139.114 0.153 10 0 ACAERN C[C@H](OC(C)(C)C[NH3+])C(=O)[O-] 83400944 573486983 /nfs/dbraw/zinc/48/69/83/573486983.db2.gz ZROACNFJZDVFDK-YFKPBYRVSA-N 0 0 161.201 0.213 10 0 ACAERN C[C@@H]1NC(=O)C2=C(CCCC2)N1 238416007 573486984 /nfs/dbraw/zinc/48/69/84/573486984.db2.gz LQDQFQBRISKURA-LURJTMIESA-N 0 0 166.224 0.880 10 0 ACAERN C[C@]1([C@H]2CCC[NH2+]2)C[C@@H]1C(=O)[O-] 259471652 573486993 /nfs/dbraw/zinc/48/69/93/573486993.db2.gz WUCMTPJIKKDPLY-BHNWBGBOSA-N 0 0 169.224 0.849 10 0 ACAERN C[N@@H+]1CC[C@@]2(CNCc3cnoc32)C1 74247962 573487047 /nfs/dbraw/zinc/48/70/47/573487047.db2.gz MGVIGZCNWGXVRU-SNVBAGLBSA-N 0 0 193.250 0.351 10 0 ACAERN CCO[C@H](C)CNC(=O)c1cn[nH]c1 126363961 573487118 /nfs/dbraw/zinc/48/71/18/573487118.db2.gz ZTSKLMCQGLTZQP-SSDOTTSWSA-N 0 0 197.238 0.565 10 0 ACAERN CO[C@]1(CC(C)=O)COCO1 238416373 573487177 /nfs/dbraw/zinc/48/71/77/573487177.db2.gz UBKAPHXBUFPUFN-ZETCQYMHSA-N 0 0 160.169 0.313 10 0 ACAERN C[C@@H]1NC(=O)[C@H](c2ccccc2)C1=O 238417069 573487183 /nfs/dbraw/zinc/48/71/83/573487183.db2.gz ORHCEBRVFQBUCA-IONNQARKSA-N 0 0 189.214 0.858 10 0 ACAERN C[C@]1([C@H]2CCC[NH2+]2)C[C@H]1C(=O)[O-] 259471654 573487186 /nfs/dbraw/zinc/48/71/86/573487186.db2.gz WUCMTPJIKKDPLY-OOZYFLPDSA-N 0 0 169.224 0.849 10 0 ACAERN Cc1ccc([C@H](O)[C@H]([NH3+])C(=O)[O-])cc1 75122205 573487193 /nfs/dbraw/zinc/48/71/93/573487193.db2.gz RMWURLFCLWEYML-IUCAKERBSA-N 0 0 195.218 0.440 10 0 ACAERN COC(=O)[C@@H]1COCCC12CC2 259471029 573487249 /nfs/dbraw/zinc/48/72/49/573487249.db2.gz BLNFCFNQUVXVJH-ZETCQYMHSA-N 0 0 170.208 0.976 10 0 ACAERN COCCn1nnc2cccnc21 258039584 573487319 /nfs/dbraw/zinc/48/73/19/573487319.db2.gz AAUFIPGKMVGQPK-UHFFFAOYSA-N 0 0 178.195 0.473 10 0 ACAERN NOC(F)F 78470038 573487283 /nfs/dbraw/zinc/48/72/83/573487283.db2.gz VTUWFLNXBQHVGN-UHFFFAOYSA-N 0 0 83.037 0.099 10 0 ACAERN COC(=O)c1cnc(C2CC2)nn1 238416535 573487295 /nfs/dbraw/zinc/48/72/95/573487295.db2.gz MSAAKHDXNYRYIX-UHFFFAOYSA-N 0 0 179.179 0.536 10 0 ACAERN C[C@@H]1CC(=O)[C@]1(C)O 238416945 573487326 /nfs/dbraw/zinc/48/73/26/573487326.db2.gz IDHHFUWARSKPPC-INEUFUBQSA-N 0 0 114.144 0.346 10 0 ACAERN C=C=C([C@@H](C)O)[C@]1(C)CO1 238415967 573487336 /nfs/dbraw/zinc/48/73/36/573487336.db2.gz WSKRVSXGRCCSCZ-SVRRBLITSA-N 0 0 140.182 0.867 10 0 ACAERN COC(=O)c1nccc2nccn12 259469872 573487382 /nfs/dbraw/zinc/48/73/82/573487382.db2.gz BHQYUDWIHMLDAE-UHFFFAOYSA-N 0 0 177.163 0.516 10 0 ACAERN [NH3+][C@@H]1CCOC[C@@H]1CCC(=O)[O-] 257820108 573487389 /nfs/dbraw/zinc/48/73/89/573487389.db2.gz FLKRARRXKAFEMZ-NKWVEPMBSA-N 0 0 173.212 0.215 10 0 ACAERN Cc1ccc(CNC(=O)C=O)o1 258678944 573487410 /nfs/dbraw/zinc/48/74/10/573487410.db2.gz KOXVOBMBVOREGI-UHFFFAOYSA-N 0 0 167.164 0.403 10 0 ACAERN CN(OCCO)C(=O)OC(C)(C)C 257820027 573487414 /nfs/dbraw/zinc/48/74/14/573487414.db2.gz FNQXOGVZWNLFCC-UHFFFAOYSA-N 0 0 191.227 0.777 10 0 ACAERN CNc1nc2c(c(NC)n1)C[NH2+]CC2 258678705 573487418 /nfs/dbraw/zinc/48/74/18/573487418.db2.gz IEGVUGANPOSKLI-UHFFFAOYSA-N 0 0 193.254 0.206 10 0 ACAERN COC[C@@H](C)C[C@@H](O)c1ncnn1C 308593284 573487442 /nfs/dbraw/zinc/48/74/42/573487442.db2.gz QGLMHGUSUDNHNL-JGVFFNPUSA-N 0 0 199.254 0.521 10 0 ACAERN Cc1c([C@H]2CC(=O)N2)cnn1C 86553246 573487486 /nfs/dbraw/zinc/48/74/86/573487486.db2.gz MZCJZRCKJPZIDB-SSDOTTSWSA-N 0 0 165.196 0.290 10 0 ACAERN CCSCc1nc(CO)n[nH]1 86560500 573487490 /nfs/dbraw/zinc/48/74/90/573487490.db2.gz OGDUQPJVAJZMJK-UHFFFAOYSA-N 0 0 173.241 0.550 10 0 ACAERN O=CC(=O)NCCC1CCCC1 258681285 573487511 /nfs/dbraw/zinc/48/75/11/573487511.db2.gz KZQINGZZQZLANP-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]([C@@H]2CCCOC2)C1 83413930 573487512 /nfs/dbraw/zinc/48/75/12/573487512.db2.gz RLQFVJNZGPAWAQ-DTWKUNHWSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@H]([NH3+])c1cc(C(=O)[O-])nn1C 238416249 573487513 /nfs/dbraw/zinc/48/75/13/573487513.db2.gz RLFNSOGMWPVXNW-BYPYZUCNSA-N 0 0 169.184 0.138 10 0 ACAERN COC(=O)[C@H](C)c1n[nH]cc1C 259471033 573487517 /nfs/dbraw/zinc/48/75/17/573487517.db2.gz BLOYDVKBJSECSJ-ZCFIWIBFSA-N 0 0 168.196 0.995 10 0 ACAERN CNc1c2c(nn1C)CN(C)C2 107299507 573487544 /nfs/dbraw/zinc/48/75/44/573487544.db2.gz NCZDCUYHDJVVTL-UHFFFAOYSA-N 0 0 166.228 0.407 10 0 ACAERN Cc1c([C@@H]2CNC(=O)O2)cnn1C 86553334 573487545 /nfs/dbraw/zinc/48/75/45/573487545.db2.gz WEZPJXZHWVGPST-ZETCQYMHSA-N 0 0 181.195 0.509 10 0 ACAERN CC12COC(C(C)(C)O)(OC1)OC2 259470311 573487562 /nfs/dbraw/zinc/48/75/62/573487562.db2.gz LUSCSNLOFTUFIF-UHFFFAOYSA-N 0 0 188.223 0.494 10 0 ACAERN C[C@]1([C@@H]2CCC[NH2+]2)C[C@@H]1C(=O)[O-] 259471653 573487569 /nfs/dbraw/zinc/48/75/69/573487569.db2.gz WUCMTPJIKKDPLY-FJXKBIBVSA-N 0 0 169.224 0.849 10 0 ACAERN O=C([O-])[C@H]1C[N@@H+](C2CCC2)CCO1 83415239 573487601 /nfs/dbraw/zinc/48/76/01/573487601.db2.gz QDHDDJBFWGDJMV-MRVPVSSYSA-N 0 0 185.223 0.324 10 0 ACAERN OCc1nnc(C[C@@H]2CCCO2)[nH]1 86560466 573487612 /nfs/dbraw/zinc/48/76/12/573487612.db2.gz YCPYFERMNMLTEL-LURJTMIESA-N 0 0 183.211 0.019 10 0 ACAERN C[C@@H]1Cc2ccc(N)cc2C(=O)N1 238406452 573487647 /nfs/dbraw/zinc/48/76/47/573487647.db2.gz KXQBMDZYWOAGAN-ZCFIWIBFSA-N 0 0 176.219 0.943 10 0 ACAERN CSCC(=O)C(=O)N(C)C 238416641 573487657 /nfs/dbraw/zinc/48/76/57/573487657.db2.gz AUBWSFWJMWYNHY-UHFFFAOYSA-N 0 0 161.226 0.007 10 0 ACAERN CNc1c2c(nn1C)CCOC2 107299994 573487664 /nfs/dbraw/zinc/48/76/64/573487664.db2.gz ZDBKCEADGVICHR-UHFFFAOYSA-N 0 0 167.212 0.535 10 0 ACAERN CCS(=O)(=O)Cc1cnc(N)o1 258038621 573487700 /nfs/dbraw/zinc/48/77/00/573487700.db2.gz FCFSACGCWNPNNA-UHFFFAOYSA-N 0 0 190.224 0.192 10 0 ACAERN CC(=O)CC(=O)N[C@@]1(C)CCO[C@@H]1C 235605893 573487708 /nfs/dbraw/zinc/48/77/08/573487708.db2.gz COEJKCHVUXPRJL-SCZZXKLOSA-N 0 0 199.250 0.649 10 0 ACAERN CSC1=Nc2nn(C)nc2CN1 238416411 573487731 /nfs/dbraw/zinc/48/77/31/573487731.db2.gz CSMZEHBIIGQMHA-UHFFFAOYSA-N 0 0 183.240 0.269 10 0 ACAERN O=C([O-])CC1C[NH+]([C@H]2CCCOC2)C1 83417081 573487769 /nfs/dbraw/zinc/48/77/69/573487769.db2.gz YVAIBSYAUZQMOH-VIFPVBQESA-N 0 0 199.250 0.572 10 0 ACAERN COc1cccc(CNC(=O)C=O)c1 258679096 573487776 /nfs/dbraw/zinc/48/77/76/573487776.db2.gz KSBRUSNCLMDTQT-UHFFFAOYSA-N 0 0 193.202 0.510 10 0 ACAERN CNc1n[nH]c2c1CN(C)C2 107299034 573487792 /nfs/dbraw/zinc/48/77/92/573487792.db2.gz TUSWNUNNSXQOHO-UHFFFAOYSA-N 0 0 152.201 0.397 10 0 ACAERN [NH3+][C@H]1CCOC[C@@H]1CCC(=O)[O-] 257820106 573487804 /nfs/dbraw/zinc/48/78/04/573487804.db2.gz FLKRARRXKAFEMZ-BQBZGAKWSA-N 0 0 173.212 0.215 10 0 ACAERN C[C@@H]1Cc2ccc(O)c(=O)n2[C@@H]1O 238406589 573487812 /nfs/dbraw/zinc/48/78/12/573487812.db2.gz DSFCMLFKIDGJOF-SVGQVSJJSA-N 0 0 181.191 0.237 10 0 ACAERN CNc1nn(C)c2c1CN(C)C2 107298984 573487813 /nfs/dbraw/zinc/48/78/13/573487813.db2.gz ILMUNQQUSREMFV-UHFFFAOYSA-N 0 0 166.228 0.407 10 0 ACAERN COCC[C@H](CO)CSC 258038016 573487817 /nfs/dbraw/zinc/48/78/17/573487817.db2.gz GWWZUBGKICBXNI-SSDOTTSWSA-N 0 0 164.270 0.994 10 0 ACAERN Cc1nc2c(c(N(C)C)n1)CNC2 107300851 573487825 /nfs/dbraw/zinc/48/78/25/573487825.db2.gz YHNXLYMYQWWENA-UHFFFAOYSA-N 0 0 178.239 0.454 10 0 ACAERN C[C@@H]1CC(=O)[C@](C)(O)[C@@]1(C)O 238416894 573487914 /nfs/dbraw/zinc/48/79/14/573487914.db2.gz ZWUSSWHACLRCCT-DTLFHODZSA-N 0 0 158.197 0.097 10 0 ACAERN CCn1cc([C@H](C)NOC)nn1 715848158 573487830 /nfs/dbraw/zinc/48/78/30/573487830.db2.gz ABCLGTCWOXOAOM-LURJTMIESA-N 0 0 170.216 0.510 10 0 ACAERN CCCN1CCC(=O)N1CCCO 257820139 573487837 /nfs/dbraw/zinc/48/78/37/573487837.db2.gz FMCMDFWFHYVBHI-UHFFFAOYSA-N 0 0 186.255 0.228 10 0 ACAERN Cc1c(C2=NO[C@H](CO)C2)cnn1C 86553189 573487841 /nfs/dbraw/zinc/48/78/41/573487841.db2.gz RTYFOKYMTHMAGI-ZETCQYMHSA-N 0 0 195.222 0.214 10 0 ACAERN O=S1(=O)CCC[C@H](CO)CC1 75119230 573487854 /nfs/dbraw/zinc/48/78/54/573487854.db2.gz OJPQTIHPXKCALF-ZETCQYMHSA-N 0 0 178.253 0.194 10 0 ACAERN CC(C)n1nc2c(c1N)CNC2 107299399 573487868 /nfs/dbraw/zinc/48/78/68/573487868.db2.gz FZEGGZDAFRVSNW-UHFFFAOYSA-N 0 0 166.228 0.649 10 0 ACAERN [NH3+]CCCC1=N[C@@H](C(=O)[O-])CS1 257820160 573487883 /nfs/dbraw/zinc/48/78/83/573487883.db2.gz FROXCXPHPZPZGX-RXMQYKEDSA-N 0 0 188.252 0.324 10 0 ACAERN Cc1c([C@@H]2C[C@H](O)CCO2)cnn1C 86553141 573487895 /nfs/dbraw/zinc/48/78/95/573487895.db2.gz MANMIZDNIIDHQW-SCZZXKLOSA-N 0 0 196.250 0.941 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+]C[C@@H]1N1CCCC1 107302951 573487912 /nfs/dbraw/zinc/48/79/12/573487912.db2.gz PGIGQKYCMRFDJH-IUCAKERBSA-N 0 0 198.266 0.145 10 0 ACAERN CC(C)Oc1nc(N)nc2n[nH]nc12 4430627 573487936 /nfs/dbraw/zinc/48/79/36/573487936.db2.gz XDURRJGRFVCYIO-UHFFFAOYSA-N 0 0 194.198 0.117 10 0 ACAERN Cc1c([C@@H]2OCC[C@H]2CO)cnn1C 86553548 573487937 /nfs/dbraw/zinc/48/79/37/573487937.db2.gz ISMZRTIQQPKLND-WCBMZHEXSA-N 0 0 196.250 0.798 10 0 ACAERN Cc1c([C@H]2COC(=O)N2)cnn1C 86553331 573487943 /nfs/dbraw/zinc/48/79/43/573487943.db2.gz WWWYMRZCMDBWNX-SSDOTTSWSA-N 0 0 181.195 0.509 10 0 ACAERN C[C@H]1C[C@@H]1c1nnc(CO)[nH]1 86560115 573487949 /nfs/dbraw/zinc/48/79/49/573487949.db2.gz SITWRYUHHDUPKJ-WHFBIAKZSA-N 0 0 153.185 0.420 10 0 ACAERN COC[C@@H](C)C[C@H](O)c1ncnn1C 308593287 573487989 /nfs/dbraw/zinc/48/79/89/573487989.db2.gz QGLMHGUSUDNHNL-YUMQZZPRSA-N 0 0 199.254 0.521 10 0 ACAERN C[C@@H]1CC(=O)[C@H](O)[C@@H](C)O1 238416269 573488007 /nfs/dbraw/zinc/48/80/07/573488007.db2.gz INJAKXHZWIALPY-WYDQCIBASA-N 0 0 144.170 0.114 10 0 ACAERN COC(=O)C[C@@H](O)c1conc1C 259469881 573488032 /nfs/dbraw/zinc/48/80/32/573488032.db2.gz BIDSIVHHWBNCLM-SSDOTTSWSA-N 0 0 185.179 0.580 10 0 ACAERN Cc1c([C@H]2CNC(=O)O2)cnn1C 86553335 573489947 /nfs/dbraw/zinc/48/99/47/573489947.db2.gz WEZPJXZHWVGPST-SSDOTTSWSA-N 0 0 181.195 0.509 10 0 ACAERN CNC(=O)NC1(C)CC1 124474255 573488047 /nfs/dbraw/zinc/48/80/47/573488047.db2.gz INFLXRPYZWHNHN-UHFFFAOYSA-N 0 0 128.175 0.468 10 0 ACAERN CN1Cc2onc(C=O)c2C1 107300706 573489952 /nfs/dbraw/zinc/48/99/52/573489952.db2.gz KSNMUNMPSFRCQB-UHFFFAOYSA-N 0 0 152.153 0.433 10 0 ACAERN CCn1cc([C@@H](C)NOC)nn1 715848180 573488064 /nfs/dbraw/zinc/48/80/64/573488064.db2.gz ABCLGTCWOXOAOM-ZCFIWIBFSA-N 0 0 170.216 0.510 10 0 ACAERN Cc1c([C@H]2OCC[C@@H]2CO)cnn1C 86553549 573488090 /nfs/dbraw/zinc/48/80/90/573488090.db2.gz ISMZRTIQQPKLND-SCZZXKLOSA-N 0 0 196.250 0.798 10 0 ACAERN CNc1onc2c1CCOCC2 107300195 573488098 /nfs/dbraw/zinc/48/80/98/573488098.db2.gz DNRYAZHUDFFXBL-UHFFFAOYSA-N 0 0 168.196 0.832 10 0 ACAERN CCc1nc2n(n1)CC[C@@H](O)C2 258402869 573488104 /nfs/dbraw/zinc/48/81/04/573488104.db2.gz NRVOCDVUOREQJM-ZCFIWIBFSA-N 0 0 167.212 0.148 10 0 ACAERN CCOC(=O)[C@H]1Cc2ncc(C)n2C1 259471173 573488106 /nfs/dbraw/zinc/48/81/06/573488106.db2.gz BOTZYVLRSLUFSF-QMMMGPOBSA-N 0 0 194.234 0.927 10 0 ACAERN CN1C(=O)O[C@H](C2CCCC2)[C@@H]1CO 258039974 573488107 /nfs/dbraw/zinc/48/81/07/573488107.db2.gz GNOSQXGCOIQLCD-DTWKUNHWSA-N 0 0 199.250 0.988 10 0 ACAERN CO[C@H]1Oc2ccc(CCO)cc2O1 238406574 573488111 /nfs/dbraw/zinc/48/81/11/573488111.db2.gz VTZZOXNDNHJBSH-JTQLQIEISA-N 0 0 196.202 0.923 10 0 ACAERN C[C@H]([NH3+])c1cc(C(=O)[O-])ccc1N 238416172 573488120 /nfs/dbraw/zinc/48/81/20/573488120.db2.gz KBFDSJHAOAQQQR-YFKPBYRVSA-N 0 0 180.207 0.987 10 0 ACAERN CC(C)[C@@H](CCO)ON 257819914 573488166 /nfs/dbraw/zinc/48/81/66/573488166.db2.gz DENWBOQUYQTGJM-ZCFIWIBFSA-N 0 0 133.191 0.284 10 0 ACAERN CCC(=O)[C@H]1CCCS(=O)(=O)C1 75119462 573488175 /nfs/dbraw/zinc/48/81/75/573488175.db2.gz OZJPBRJUOMIRJL-ZETCQYMHSA-N 0 0 190.264 0.790 10 0 ACAERN Nc1n[nH]c2c1CCOCC2 107300327 573488184 /nfs/dbraw/zinc/48/81/84/573488184.db2.gz HXBXMKJHSLAVIO-UHFFFAOYSA-N 0 0 153.185 0.107 10 0 ACAERN C[C@@](O)(CNN)c1cccc(O)c1 257820169 573488195 /nfs/dbraw/zinc/48/81/95/573488195.db2.gz FNAJSGUVFHWJEC-SECBINFHSA-N 0 0 182.223 0.063 10 0 ACAERN CCOCCCNc1ncnc(N)n1 308593312 573488201 /nfs/dbraw/zinc/48/82/01/573488201.db2.gz QHTZNUIZYWGNPN-UHFFFAOYSA-N 0 0 197.242 0.292 10 0 ACAERN Cc1ccnn1Cc1ccn(C)n1 124473071 573488211 /nfs/dbraw/zinc/48/82/11/573488211.db2.gz YFKCLJAOWLDUQY-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN CC[C@@H](C)c1nnc(CO)[nH]1 86560067 573488225 /nfs/dbraw/zinc/48/82/25/573488225.db2.gz MDMUPHXBTAFDJA-RXMQYKEDSA-N 0 0 155.201 0.811 10 0 ACAERN CCOCC(=O)c1cnc(OC)nc1 308593637 573488237 /nfs/dbraw/zinc/48/82/37/573488237.db2.gz QMQUARALPCOWPF-UHFFFAOYSA-N 0 0 196.206 0.704 10 0 ACAERN CN(C)c1ccnnc1 197367911 573488238 /nfs/dbraw/zinc/48/82/38/573488238.db2.gz YJGCGGXAGGUKRQ-UHFFFAOYSA-N 0 0 123.159 0.543 10 0 ACAERN C[N@@H+]1CC[C@H](N2CC(CC(=O)[O-])C2)C1 83416924 573488277 /nfs/dbraw/zinc/48/82/77/573488277.db2.gz NJMUWSDOCMNPDH-VIFPVBQESA-N 0 0 198.266 0.097 10 0 ACAERN Cc1c([C@H]2CC(=O)N[C@@H]2C)cnn1C 86553390 573488294 /nfs/dbraw/zinc/48/82/94/573488294.db2.gz LDGCIEKAOKIJNR-SVRRBLITSA-N 0 0 193.250 0.721 10 0 ACAERN C[C@@]12CC(=O)C[C@@](C)(O1)C(=O)C2 238417071 573488300 /nfs/dbraw/zinc/48/83/00/573488300.db2.gz PTKSWYXXIQGLCK-DTWKUNHWSA-N 0 0 168.192 0.856 10 0 ACAERN COC[C@H](C)C[C@@H](O)c1ncnn1C 308593283 573488302 /nfs/dbraw/zinc/48/83/02/573488302.db2.gz QGLMHGUSUDNHNL-HTQZYQBOSA-N 0 0 199.254 0.521 10 0 ACAERN Cc1c(C2=NNC(=N)CC2)cnn1C 86553259 573488311 /nfs/dbraw/zinc/48/83/11/573488311.db2.gz KAWQMEIQMLLDGL-UHFFFAOYSA-N 0 0 191.238 0.584 10 0 ACAERN c1ncc(CN2CCOCC2)o1 258038551 573488330 /nfs/dbraw/zinc/48/83/30/573488330.db2.gz DZPOCVPINDNJIE-UHFFFAOYSA-N 0 0 168.196 0.507 10 0 ACAERN CN(C)c1onc2c1CNC2 107300801 573488335 /nfs/dbraw/zinc/48/83/35/573488335.db2.gz CYXJPEQGXHPPDM-UHFFFAOYSA-N 0 0 153.185 0.344 10 0 ACAERN CSC1=N[C@H]2OCC[C@H]2C(=O)N1 238416131 573488346 /nfs/dbraw/zinc/48/83/46/573488346.db2.gz MKEVKQXSVGCIQZ-NJGYIYPDSA-N 0 0 186.236 0.198 10 0 ACAERN Cc1c([C@@H]2CC(=O)N[C@H]2C)cnn1C 86553391 573488349 /nfs/dbraw/zinc/48/83/49/573488349.db2.gz LDGCIEKAOKIJNR-POYBYMJQSA-N 0 0 193.250 0.721 10 0 ACAERN CC(=O)[C@@H]1C[C@@H](C)C(=O)O1 238416533 573488354 /nfs/dbraw/zinc/48/83/54/573488354.db2.gz IVWDUPZYPSDXEV-XINAWCOVSA-N 0 0 142.154 0.527 10 0 ACAERN COc1nc(N)c2c(n1)[C@H](C)NC2 107227349 573488374 /nfs/dbraw/zinc/48/83/74/573488374.db2.gz DLHJNNTXHMYESR-BYPYZUCNSA-N 0 0 180.211 0.232 10 0 ACAERN CO[C@@]1(CC(C)=O)C=CC(=O)O1 238416384 573488403 /nfs/dbraw/zinc/48/84/03/573488403.db2.gz CLXMOCYUWJVAOQ-QMMMGPOBSA-N 0 0 170.164 0.421 10 0 ACAERN Cc1nn(C)cc1[C@H]1COC[C@@H]1O 687969897 573488418 /nfs/dbraw/zinc/48/84/18/573488418.db2.gz MXVLJGALCIFCRC-BDAKNGLRSA-N 0 0 182.223 0.203 10 0 ACAERN C/C=C(\C)C1O[C@H](CO)[C@@H](CO)O1 143470516 573488421 /nfs/dbraw/zinc/48/84/21/573488421.db2.gz WNUWLVYFOZGHHG-DZPDEKMQSA-N 0 0 188.223 0.047 10 0 ACAERN Cc1ccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])cc1 75122210 573488431 /nfs/dbraw/zinc/48/84/31/573488431.db2.gz RMWURLFCLWEYML-RKDXNWHRSA-N 0 0 195.218 0.440 10 0 ACAERN [NH3+]CCc1[nH][nH]c2ccc(O)c1-2 107303001 573488432 /nfs/dbraw/zinc/48/84/32/573488432.db2.gz MGTWQWOXKUKKBI-UHFFFAOYSA-N 0 0 165.196 0.040 10 0 ACAERN Cc1ccnc(-c2n[nH]c(CO)n2)c1 86560218 573490310 /nfs/dbraw/zinc/49/03/10/573490310.db2.gz OIRSIFYRWRHPLP-UHFFFAOYSA-N 0 0 190.206 0.667 10 0 ACAERN CN1C(=O)O[C@@H](C2CCCC2)[C@@H]1CO 258039976 573488452 /nfs/dbraw/zinc/48/84/52/573488452.db2.gz GNOSQXGCOIQLCD-IUCAKERBSA-N 0 0 199.250 0.988 10 0 ACAERN CN1CCc2c(noc2C=O)C1 107300587 573488462 /nfs/dbraw/zinc/48/84/62/573488462.db2.gz XVZYNTXLJOBQQV-UHFFFAOYSA-N 0 0 166.180 0.475 10 0 ACAERN C[C@](O)(CNN)c1cccc(O)c1 257820171 573488464 /nfs/dbraw/zinc/48/84/64/573488464.db2.gz FNAJSGUVFHWJEC-VIFPVBQESA-N 0 0 182.223 0.063 10 0 ACAERN C[C@@H]1CC(=O)[C@](C)(CO)C1 238416863 573488480 /nfs/dbraw/zinc/48/84/80/573488480.db2.gz AIXQJXQREZYHCK-SVRRBLITSA-N 0 0 142.198 0.984 10 0 ACAERN Cn1cnn(CCCC(F)F)c1=O 688740706 573488492 /nfs/dbraw/zinc/48/84/92/573488492.db2.gz SATMOTRNEZOORL-UHFFFAOYSA-N 0 0 191.181 0.627 10 0 ACAERN CNc1c2c(nn1C)CNC2 107299515 573488502 /nfs/dbraw/zinc/48/85/02/573488502.db2.gz RYCGMSAZMQCMPQ-UHFFFAOYSA-N 0 0 152.201 0.065 10 0 ACAERN [NH3+]C[C@@](C(=O)[O-])(C1CC1)C(F)(F)F 257820103 573488506 /nfs/dbraw/zinc/48/85/06/573488506.db2.gz FQHFAITULGPIGT-LURJTMIESA-N 0 0 197.156 0.988 10 0 ACAERN COC(=O)c1cn2nccc2cn1 238416476 573488511 /nfs/dbraw/zinc/48/85/11/573488511.db2.gz NUTYLXXVHAVECR-UHFFFAOYSA-N 0 0 177.163 0.516 10 0 ACAERN Cc1cccc([C@H](CO)CN(C)N)c1 257820176 573488520 /nfs/dbraw/zinc/48/85/20/573488520.db2.gz FRWFNZPCUUCTPB-NSHDSACASA-N 0 0 194.278 0.876 10 0 ACAERN O=C([O-])CC1C[NH+]([C@@H]2CCCOC2)C1 83417084 573488539 /nfs/dbraw/zinc/48/85/39/573488539.db2.gz YVAIBSYAUZQMOH-SECBINFHSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@@H](CC(=O)N(C)C)[C@@H](C)O 238406326 573490315 /nfs/dbraw/zinc/49/03/15/573490315.db2.gz CEKGDEFGGYRSMR-NKWVEPMBSA-N 0 0 159.229 0.482 10 0 ACAERN OCc1nc(Cc2cccnc2)n[nH]1 86560160 573488574 /nfs/dbraw/zinc/48/85/74/573488574.db2.gz RBBZBGZBMPENNF-UHFFFAOYSA-N 0 0 190.206 0.283 10 0 ACAERN C[C@@H]1C[C@@H]1c1nnc(CO)[nH]1 86560110 573488599 /nfs/dbraw/zinc/48/85/99/573488599.db2.gz SITWRYUHHDUPKJ-UHNVWZDZSA-N 0 0 153.185 0.420 10 0 ACAERN COC(=O)[C@H]1CCc2c[nH]nc21 259472322 573488619 /nfs/dbraw/zinc/48/86/19/573488619.db2.gz BQVDVHGZDUNQTA-LURJTMIESA-N 0 0 166.180 0.613 10 0 ACAERN CNCc1noc2c1[C@H](O)CC2 107303221 573490320 /nfs/dbraw/zinc/49/03/20/573490320.db2.gz AVPWQHOLFYRIRL-ZCFIWIBFSA-N 0 0 168.196 0.374 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(N)c1F 238416618 573488630 /nfs/dbraw/zinc/48/86/30/573488630.db2.gz ZKXITOOTRYALPJ-VIFPVBQESA-N 0 0 198.197 0.666 10 0 ACAERN CCOC(=O)c1ccnnc1F 259472340 573488641 /nfs/dbraw/zinc/48/86/41/573488641.db2.gz BSDXGLCJJVKKJN-UHFFFAOYSA-N 0 0 170.143 0.792 10 0 ACAERN Nc1nc(=O)[nH]c2c1CCC2 107299100 573488655 /nfs/dbraw/zinc/48/86/55/573488655.db2.gz CVEYKXUGLFADQN-UHFFFAOYSA-N 0 0 151.169 0.253 10 0 ACAERN CC(C)[C@H](CCO)ON 257819913 573488656 /nfs/dbraw/zinc/48/86/56/573488656.db2.gz DENWBOQUYQTGJM-LURJTMIESA-N 0 0 133.191 0.284 10 0 ACAERN CC1(CCN2CCNCC2=O)CC1 642832700 573488682 /nfs/dbraw/zinc/48/86/82/573488682.db2.gz HWVHKVJNLOEEKK-UHFFFAOYSA-N 0 0 182.267 0.608 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]([C@H]2CCCOC2)C1 83413927 573488684 /nfs/dbraw/zinc/48/86/84/573488684.db2.gz RLQFVJNZGPAWAQ-IUCAKERBSA-N 0 0 199.250 0.572 10 0 ACAERN CCC(N)=CC1=NCCO1 143160667 573488685 /nfs/dbraw/zinc/48/86/85/573488685.db2.gz FETFWFRSQLPTBK-WAYWQWQTSA-N 0 0 140.186 0.668 10 0 ACAERN C[C@@H]1CC(=O)C(C)(C)OC1=O 238406369 573488692 /nfs/dbraw/zinc/48/86/92/573488692.db2.gz JRXCYAUHGGPBTP-RXMQYKEDSA-N 0 0 156.181 0.917 10 0 ACAERN C[C@H]1C[C@@H](O)/C=C/[C@@H](O)/C=C\C(=O)O1 14594568 573488697 /nfs/dbraw/zinc/48/86/97/573488697.db2.gz MKPZLFSGCUYQEY-DYBMOJKOSA-N 0 0 198.218 0.156 10 0 ACAERN COC(=O)Nc1nonc1C 197368832 573488775 /nfs/dbraw/zinc/48/87/75/573488775.db2.gz JBTMHAPQHBPVDB-UHFFFAOYSA-N 0 0 157.129 0.556 10 0 ACAERN OCc1nc(Cc2ccncc2)n[nH]1 86560212 573488781 /nfs/dbraw/zinc/48/87/81/573488781.db2.gz RZQNCVPUTMLQNW-UHFFFAOYSA-N 0 0 190.206 0.283 10 0 ACAERN O=S1(=O)CCC[C@@H](CO)CC1 75119233 573488793 /nfs/dbraw/zinc/48/87/93/573488793.db2.gz OJPQTIHPXKCALF-SSDOTTSWSA-N 0 0 178.253 0.194 10 0 ACAERN Cc1nc([C@@H](C)NCC(C)(C)O)no1 308593407 573488838 /nfs/dbraw/zinc/48/88/38/573488838.db2.gz WYNUBEMOSORFDD-ZCFIWIBFSA-N 0 0 199.254 0.800 10 0 ACAERN COc1nnccc1N(C)C 197368724 573488839 /nfs/dbraw/zinc/48/88/39/573488839.db2.gz YNXVPHFZUFXLTQ-UHFFFAOYSA-N 0 0 153.185 0.551 10 0 ACAERN Cc1nn(C)cc1[C@@H]1COC[C@@H]1O 687969900 573488843 /nfs/dbraw/zinc/48/88/43/573488843.db2.gz MXVLJGALCIFCRC-IUCAKERBSA-N 0 0 182.223 0.203 10 0 ACAERN CNc1nc(=O)[nH]c2c1COC2 107299085 573488918 /nfs/dbraw/zinc/48/89/18/573488918.db2.gz BCXMTAALMQFNNC-UHFFFAOYSA-N 0 0 167.168 0.254 10 0 ACAERN COC(=O)/C=C(\C)NC(=O)OC 238416838 573488933 /nfs/dbraw/zinc/48/89/33/573488933.db2.gz TYAFOHYLZFYCSI-SNAWJCMRSA-N 0 0 173.168 0.419 10 0 ACAERN Cc1c([C@@H]2CC(=O)N[C@@H]2C)cnn1C 86553389 573488934 /nfs/dbraw/zinc/48/89/34/573488934.db2.gz LDGCIEKAOKIJNR-HTRCEHHLSA-N 0 0 193.250 0.721 10 0 ACAERN CNc1onc2c1CN(C)CC2 107299969 573488936 /nfs/dbraw/zinc/48/89/36/573488936.db2.gz XMKQYQFHTGBFKG-UHFFFAOYSA-N 0 0 167.212 0.704 10 0 ACAERN C[C@@H]1C[C@@H]([NH+]2CC(C(=O)[O-])C2)CCO1 83416275 573488951 /nfs/dbraw/zinc/48/89/51/573488951.db2.gz CLMHVWCMAPZEQE-APPZFPTMSA-N 0 0 199.250 0.570 10 0 ACAERN CCOC(=O)[C@H](N)c1cncc(C)n1 238255131 573488991 /nfs/dbraw/zinc/48/89/91/573488991.db2.gz JPBKQAXNONMXQE-MRVPVSSYSA-N 0 0 195.222 0.348 10 0 ACAERN C[C@@H](C1CC1)[NH+]1CC(C(=O)[O-])C1 83416032 573488995 /nfs/dbraw/zinc/48/89/95/573488995.db2.gz JTSAIUFFFWOAGB-LURJTMIESA-N 0 0 169.224 0.801 10 0 ACAERN C[N@@H+]1CC[C@@H](N2CC(CC(=O)[O-])C2)C1 83416930 573489005 /nfs/dbraw/zinc/48/90/05/573489005.db2.gz NJMUWSDOCMNPDH-SECBINFHSA-N 0 0 198.266 0.097 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]([NH2+]C2CC2)C1 107302139 573489007 /nfs/dbraw/zinc/48/90/07/573489007.db2.gz QNXZDHOZHSWYET-HTRCEHHLSA-N 0 0 169.224 0.992 10 0 ACAERN NOCc1cccc2c1NC(=O)CC2 258039153 573489013 /nfs/dbraw/zinc/48/90/13/573489013.db2.gz JPNMHDGIYQVJAI-UHFFFAOYSA-N 0 0 192.218 0.962 10 0 ACAERN Cn1nc2c(c1N)CCOCC2 107300271 573489018 /nfs/dbraw/zinc/48/90/18/573489018.db2.gz XFUZQRVWKARYEO-UHFFFAOYSA-N 0 0 167.212 0.118 10 0 ACAERN CCC(=O)[C@@H]1CCCS(=O)(=O)C1 75119460 573489108 /nfs/dbraw/zinc/48/91/08/573489108.db2.gz OZJPBRJUOMIRJL-SSDOTTSWSA-N 0 0 190.264 0.790 10 0 ACAERN Nc1onc2c1CCOCC2 107300207 573490446 /nfs/dbraw/zinc/49/04/46/573490446.db2.gz ITYVUTJDOZAREM-UHFFFAOYSA-N 0 0 154.169 0.372 10 0 ACAERN OCC[C@H](O)C[C@@H]1CCCCN1O 238670696 573489144 /nfs/dbraw/zinc/48/91/44/573489144.db2.gz HAGHQYRSFGBLMI-IUCAKERBSA-N 0 0 189.255 0.364 10 0 ACAERN COC(=O)NC(C(=O)OC)=C(C)C 238416932 573489145 /nfs/dbraw/zinc/48/91/45/573489145.db2.gz UVASPDPJNCKCJT-UHFFFAOYSA-N 0 0 187.195 0.809 10 0 ACAERN CNc1onc2c1CCN(C)C2 107299626 573489167 /nfs/dbraw/zinc/48/91/67/573489167.db2.gz YASACVFHOQYDCU-UHFFFAOYSA-N 0 0 167.212 0.704 10 0 ACAERN COC(=O)[C@H]1CN(C)Cc2cnoc21 259612258 573489210 /nfs/dbraw/zinc/48/92/10/573489210.db2.gz DZGITEOQQOSKOV-ZETCQYMHSA-N 0 0 196.206 0.377 10 0 ACAERN C[C@@H]1CC(=O)[C@H](C)[C@@]1(C)O 238416085 573489252 /nfs/dbraw/zinc/48/92/52/573489252.db2.gz JGFCSNDXPOROKB-CHKWXVPMSA-N 0 0 142.198 0.982 10 0 ACAERN COC(=O)[C@@H](O)c1nc(C)co1 259472317 573489266 /nfs/dbraw/zinc/48/92/66/573489266.db2.gz BQNGAGMAQBSZNB-YFKPBYRVSA-N 0 0 171.152 0.189 10 0 ACAERN CC(=O)OC[C@@H](O)CCCCO 143407749 573489292 /nfs/dbraw/zinc/48/92/92/573489292.db2.gz KWKXHHMTBLMQNM-QMMMGPOBSA-N 0 0 176.212 0.073 10 0 ACAERN OCc1nc([C@@H]2CCCOC2)n[nH]1 86560125 573489293 /nfs/dbraw/zinc/48/92/93/573489293.db2.gz VBKWSBDVSNFWIM-ZCFIWIBFSA-N 0 0 183.211 0.191 10 0 ACAERN Cn1ccc(Cc2cccnc2N)n1 124473723 573489300 /nfs/dbraw/zinc/48/93/00/573489300.db2.gz JNOPDVHRNPHNRG-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN 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257822052 573499438 /nfs/dbraw/zinc/49/94/38/573499438.db2.gz GBIKCNKPKRJHJU-YUMQZZPRSA-N 0 0 185.223 0.742 10 0 ACAERN OCC[C@H](CO)Nc1cccnc1 258703784 573499449 /nfs/dbraw/zinc/49/94/49/573499449.db2.gz KNZFNNHSBVLKDM-SECBINFHSA-N 0 0 182.223 0.237 10 0 ACAERN Cc1cc(-c2cnnc(N)n2)sn1 74248305 573499511 /nfs/dbraw/zinc/49/95/11/573499511.db2.gz XQEPXBDAPNEBFK-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN COCCC[NH2+]C[C@@H]1C[C@@H]1C(=O)[O-] 258705752 573499515 /nfs/dbraw/zinc/49/95/15/573499515.db2.gz RXRJJLKPWFAOIV-YUMQZZPRSA-N 0 0 187.239 0.333 10 0 ACAERN CCCOC[C@H](O)[C@H](C)O 224187100 573499520 /nfs/dbraw/zinc/49/95/20/573499520.db2.gz RVZFSKJSVXYOOV-BQBZGAKWSA-N 0 0 148.202 0.155 10 0 ACAERN CC[C@@H]1[C@H](CO)CCCN1C(N)=O 83428538 573499528 /nfs/dbraw/zinc/49/95/28/573499528.db2.gz MMAPMGUXNJITDU-JGVFFNPUSA-N 0 0 186.255 0.548 10 0 ACAERN C/C=C/C(=O)OCc1nnc(C)[nH]1 308399108 573499534 /nfs/dbraw/zinc/49/95/34/573499534.db2.gz HDKNHOWZCZETOW-ONEGZZNKSA-N 0 0 181.195 0.732 10 0 ACAERN CC[C@@H](CO)C(=O)Nc1ccc[nH]1 258697197 573499583 /nfs/dbraw/zinc/49/95/83/573499583.db2.gz FYJLDDVNZIRWNU-ZETCQYMHSA-N 0 0 182.223 0.972 10 0 ACAERN CCCC(C)(C)NC(=O)C(=O)OC 126320092 573499592 /nfs/dbraw/zinc/49/95/92/573499592.db2.gz QIOQXRIMZCTPLE-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN COCCC[NH2+]C[C@H]1C[C@H]1C(=O)[O-] 258705745 573499603 /nfs/dbraw/zinc/49/96/03/573499603.db2.gz RXRJJLKPWFAOIV-HTQZYQBOSA-N 0 0 187.239 0.333 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1cc(N)cc(F)c1 238417938 573499637 /nfs/dbraw/zinc/49/96/37/573499637.db2.gz IDKNVDHNEGUDQY-MLUIRONXSA-N 0 0 184.214 0.789 10 0 ACAERN CC(=O)c1noc(CCCO)n1 258046925 573499638 /nfs/dbraw/zinc/49/96/38/573499638.db2.gz ORZCRTVQEBESOQ-UHFFFAOYSA-N 0 0 170.168 0.197 10 0 ACAERN CN(CCC1CCC1)C(=O)C(N)=O 258702311 573499639 /nfs/dbraw/zinc/49/96/39/573499639.db2.gz GYARMAJVZVKUNO-UHFFFAOYSA-N 0 0 184.239 0.120 10 0 ACAERN O=C(OCCN1CC1)c1ccc[nH]1 308397941 573499651 /nfs/dbraw/zinc/49/96/51/573499651.db2.gz 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/nfs/dbraw/zinc/50/13/72/573501372.db2.gz FFWHJPLJTHQVQH-UHFFFAOYSA-N 0 0 142.114 0.043 10 0 ACAERN COC(=O)c1cnc2nc(C)cn2c1 238418318 573502785 /nfs/dbraw/zinc/50/27/85/573502785.db2.gz NGNQIYHYGMMBAP-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN c1cc(C23OCC(CO2)CO3)ccn1 258703997 573501492 /nfs/dbraw/zinc/50/14/92/573501492.db2.gz WNCWFWDINSUBQK-UHFFFAOYSA-N 0 0 193.202 0.885 10 0 ACAERN CC[C@@H]1[C@@H](CO)CCCN1C(N)=O 83428540 573501500 /nfs/dbraw/zinc/50/15/00/573501500.db2.gz MMAPMGUXNJITDU-HTQZYQBOSA-N 0 0 186.255 0.548 10 0 ACAERN Cn1ccc(CCCCO)n1 124522758 573501505 /nfs/dbraw/zinc/50/15/05/573501505.db2.gz RLVYEMFQFLVOOR-UHFFFAOYSA-N 0 0 154.213 0.735 10 0 ACAERN CC[C@H]1C[C@@H](O)CCN1C(N)=O 83428545 573501507 /nfs/dbraw/zinc/50/15/07/573501507.db2.gz FIZKTGKPODVLCA-BQBZGAKWSA-N 0 0 172.228 0.300 10 0 ACAERN CC[C@@H]1C[C@@H](O)CCN1C(N)=O 83428544 573501525 /nfs/dbraw/zinc/50/15/25/573501525.db2.gz FIZKTGKPODVLCA-RQJHMYQMSA-N 0 0 172.228 0.300 10 0 ACAERN O=S1(=O)CCC[C@@H]1C/C=C\CO 258047136 573501531 /nfs/dbraw/zinc/50/15/31/573501531.db2.gz CWAABCBFYJZRAK-JQSQLHRZSA-N 0 0 190.264 0.502 10 0 ACAERN C[C@]12C=C[C@](C)(O1)[C@@H](O)C(=O)C2 238418284 573501533 /nfs/dbraw/zinc/50/15/33/573501533.db2.gz VRHBIHTWYRFOQM-YIZRAAEISA-N 0 0 168.192 0.424 10 0 ACAERN CC[NH2+]C[C@H]1C[C@H]1C(=O)[O-] 258705733 573501536 /nfs/dbraw/zinc/50/15/36/573501536.db2.gz RXMPZDFPMMYONN-PHDIDXHHSA-N 0 0 143.186 0.317 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)[C@@H]1OC1(C)C 238418424 573501603 /nfs/dbraw/zinc/50/16/03/573501603.db2.gz DFAWRQKTPUBWDQ-QTSITTDLSA-N 0 0 156.181 0.520 10 0 ACAERN CNC(=S)c1cc[nH]c1 259110122 573501607 /nfs/dbraw/zinc/50/16/07/573501607.db2.gz IAWCDLNJEWIMTA-UHFFFAOYSA-N 0 0 140.211 0.910 10 0 ACAERN CCN1CCCC(=O)N1CCCO 257822100 573501614 /nfs/dbraw/zinc/50/16/14/573501614.db2.gz GCRWZJSWDOHKHK-UHFFFAOYSA-N 0 0 186.255 0.228 10 0 ACAERN Nc1cccn2c(Cl)nnc12 107320608 573501615 /nfs/dbraw/zinc/50/16/15/573501615.db2.gz HMIKCTYFSBMBBF-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN COC(=O)c1cnc2cc[nH]c2n1 238417930 573501619 /nfs/dbraw/zinc/50/16/19/573501619.db2.gz ASYMWTFCQAFYHZ-UHFFFAOYSA-N 0 0 177.163 0.745 10 0 ACAERN CCc1nnc2cccc(N)n12 107315555 573501623 /nfs/dbraw/zinc/50/16/23/573501623.db2.gz QQMDRFOTEDSNNW-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN C[C@@H](C(N)=O)C(=O)C(C)(C)C 238417870 573501645 /nfs/dbraw/zinc/50/16/45/573501645.db2.gz UFKVXUXUDKGFET-RXMQYKEDSA-N 0 0 157.213 0.723 10 0 ACAERN C[C@@H]1C[C@@H](C)[C@@H](O)C1=O 238418525 573501653 /nfs/dbraw/zinc/50/16/53/573501653.db2.gz DXBVESFVHHBNHX-HSUXUTPPSA-N 0 0 128.171 0.592 10 0 ACAERN Nc1cccc2nc(Cl)nn12 107320132 573501672 /nfs/dbraw/zinc/50/16/72/573501672.db2.gz SXVCIFZJJZFJLT-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN CNO[C@H]1CCCN1C(C)C 258047571 573501679 /nfs/dbraw/zinc/50/16/79/573501679.db2.gz UEROWNKSHSVUJC-QMMMGPOBSA-N 0 0 158.245 0.968 10 0 ACAERN NC(=O)[C@@H](F)C1CC1 259110230 573501680 /nfs/dbraw/zinc/50/16/80/573501680.db2.gz FGUVXBYTJNKCRG-BYPYZUCNSA-N 0 0 117.123 0.220 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COCc1noc([C@H](C)NOC)n1 308398179 573501811 /nfs/dbraw/zinc/50/18/11/573501811.db2.gz FSGDSJJUIYDMIK-YFKPBYRVSA-N 0 0 187.199 0.428 10 0 ACAERN Cn1nc(N)c(Cl)c1N 107317185 573501817 /nfs/dbraw/zinc/50/18/17/573501817.db2.gz QQBXGINHMRXUKI-UHFFFAOYSA-N 0 0 146.581 0.238 10 0 ACAERN O=CC(=O)Nc1ccccc1F 258707017 573501851 /nfs/dbraw/zinc/50/18/51/573501851.db2.gz KMGQBXXKNWGIRH-UHFFFAOYSA-N 0 0 167.139 0.963 10 0 ACAERN C/C=C\C(=O)OCc1nnc(C)[nH]1 308399107 573501854 /nfs/dbraw/zinc/50/18/54/573501854.db2.gz HDKNHOWZCZETOW-ARJAWSKDSA-N 0 0 181.195 0.732 10 0 ACAERN CN(C#N)c1cc(NC2CC2)ncn1 258704041 573501859 /nfs/dbraw/zinc/50/18/59/573501859.db2.gz KQFAMIAMXNKPHS-UHFFFAOYSA-N 0 0 189.222 0.968 10 0 ACAERN CC[C@@]1(CO)CCCCN1C(N)=O 83428537 573501880 /nfs/dbraw/zinc/50/18/80/573501880.db2.gz NYWZDZHHJCTRAU-VIFPVBQESA-N 0 0 186.255 0.692 10 0 ACAERN CC[NH2+]C[C@@H]1C[C@H]1C(=O)[O-] 258705730 573501929 /nfs/dbraw/zinc/50/19/29/573501929.db2.gz RXMPZDFPMMYONN-NTSWFWBYSA-N 0 0 143.186 0.317 10 0 ACAERN Nc1ncc(C2CCOCC2)c(=O)[nH]1 258703711 573501988 /nfs/dbraw/zinc/50/19/88/573501988.db2.gz ZYLVIHHRWHVMRS-UHFFFAOYSA-N 0 0 195.222 0.658 10 0 ACAERN O=Cc1n[nH]c2c1CSC2 107322184 573502075 /nfs/dbraw/zinc/50/20/75/573502075.db2.gz IHUYMAMTYLYZMY-UHFFFAOYSA-N 0 0 154.194 0.969 10 0 ACAERN CSCC(=O)c1cc[nH]n1 238417479 573502095 /nfs/dbraw/zinc/50/20/95/573502095.db2.gz CFQCAGFVNGQDBH-UHFFFAOYSA-N 0 0 156.210 0.955 10 0 ACAERN C[C@H](C(N)=O)N(C)C(=O)C(C)(C)F 308397670 573502104 /nfs/dbraw/zinc/50/21/04/573502104.db2.gz GAUNUUXPWNSHCI-RXMQYKEDSA-N 0 0 190.218 0.067 10 0 ACAERN CCO[C@H]1C[C@H]1NCc1ncc[nH]1 308398148 573502121 /nfs/dbraw/zinc/50/21/21/573502121.db2.gz FQLDAIVMYATXOU-SFYZADRCSA-N 0 0 181.239 0.677 10 0 ACAERN CC[C@@H]1C[C@H](O)CCN1C(N)=O 83428542 573502130 /nfs/dbraw/zinc/50/21/30/573502130.db2.gz FIZKTGKPODVLCA-RNFRBKRXSA-N 0 0 172.228 0.300 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)[C@@]1(C)CO1 238418448 573502133 /nfs/dbraw/zinc/50/21/33/573502133.db2.gz HXNHAUWUAGXXRZ-KZLJYQGOSA-N 0 0 142.154 0.132 10 0 ACAERN CCc1nc2cccc(N)n2n1 107313586 573504654 /nfs/dbraw/zinc/50/46/54/573504654.db2.gz CMJZXYLISDRKLV-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN NCc1noc(C[C@@H]2CCSC2)n1 258047307 573502174 /nfs/dbraw/zinc/50/21/74/573502174.db2.gz OVPKRAKJEYWLOP-LURJTMIESA-N 0 0 199.279 0.824 10 0 ACAERN C[C@@H]1CCCn2c(N)nnc21 107314026 573502185 /nfs/dbraw/zinc/50/21/85/573502185.db2.gz RGFDLYGZVMQLPP-RXMQYKEDSA-N 0 0 152.201 0.758 10 0 ACAERN COC(=O)C(=O)N(C)CCC1CCC1 258697773 573502186 /nfs/dbraw/zinc/50/21/86/573502186.db2.gz DVPSOJBCGRHPIU-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CC[C@H](CO)C(=O)Nc1ccc[nH]1 258697195 573502208 /nfs/dbraw/zinc/50/22/08/573502208.db2.gz FYJLDDVNZIRWNU-SSDOTTSWSA-N 0 0 182.223 0.972 10 0 ACAERN CNc1nc([C@H](C)OC)no1 86591078 573502220 /nfs/dbraw/zinc/50/22/20/573502220.db2.gz DLVPCVNBQMOASR-BYPYZUCNSA-N 0 0 157.173 0.819 10 0 ACAERN C[NH2+][C@H](c1ccc[nH]1)[C@H]1C[C@@H]1C(=O)[O-] 259480167 573502221 /nfs/dbraw/zinc/50/22/21/573502221.db2.gz QQKHLMPKCXFJBD-ZKWXMUAHSA-N 0 0 194.234 0.996 10 0 ACAERN COC(=O)COC(=O)C[C@H]1C[C@H]1C 308398621 573502224 /nfs/dbraw/zinc/50/22/24/573502224.db2.gz FZJYRJZHDGERKW-RNFRBKRXSA-N 0 0 186.207 0.749 10 0 ACAERN C[C@@H]1CC(C)(C)C(=O)NC1=O 238418593 573502239 /nfs/dbraw/zinc/50/22/39/573502239.db2.gz DOOBBUHMPJSSRA-RXMQYKEDSA-N 0 0 155.197 0.695 10 0 ACAERN C[C@@H](CO)N(C)C(=O)OCC1CC1 308397931 573502264 /nfs/dbraw/zinc/50/22/64/573502264.db2.gz GIDYCJRRJYTOGT-ZETCQYMHSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@@H]1NC(=O)c2ccccc2[C@H]1O 238417419 573502271 /nfs/dbraw/zinc/50/22/71/573502271.db2.gz QOICNTQBMPRGPF-RCOVLWMOSA-N 0 0 177.203 0.852 10 0 ACAERN CO[C@]12C=C[C@H](O)[C@@H]1C=C2 238418307 573502296 /nfs/dbraw/zinc/50/22/96/573502296.db2.gz WEOSFYQGBZPCIL-BIIVOSGPSA-N 0 0 138.166 0.488 10 0 ACAERN CC[C@H](C[NH2+]CCN(C)C)C(=O)[O-] 258705677 573502313 /nfs/dbraw/zinc/50/23/13/573502313.db2.gz RWDKYZNMQWVPOO-MRVPVSSYSA-N 0 0 188.271 0.248 10 0 ACAERN CSCC(=O)c1nonc1C 238417542 573502339 /nfs/dbraw/zinc/50/23/39/573502339.db2.gz TYNUIDAQYJFJOX-UHFFFAOYSA-N 0 0 172.209 0.924 10 0 ACAERN C[C@@H](O)C(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 238417297 573502354 /nfs/dbraw/zinc/50/23/54/573502354.db2.gz HMBIQYOMMOZQSI-PRJMDXOYSA-N 0 0 197.234 0.090 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@@H]1C[C@@H]1C 124522031 573502362 /nfs/dbraw/zinc/50/23/62/573502362.db2.gz YSXDPOQSDMZAHA-XLPZGREQSA-N 0 0 168.240 0.563 10 0 ACAERN Cc1nc2n(n1)CCC[C@H]2O 258702987 573502407 /nfs/dbraw/zinc/50/24/07/573502407.db2.gz YICKIHGPSDLHOA-ZCFIWIBFSA-N 0 0 153.185 0.414 10 0 ACAERN C[C@@H]1C[C@@H](C)C(=O)N(CCCO)C1 238418403 573502424 /nfs/dbraw/zinc/50/24/24/573502424.db2.gz VLQCIAOTYJFGTJ-RKDXNWHRSA-N 0 0 185.267 0.873 10 0 ACAERN Nc1n[nH]c2c1CCSCC2 107322111 573502426 /nfs/dbraw/zinc/50/24/26/573502426.db2.gz VHXFBNLLMKHVJE-UHFFFAOYSA-N 0 0 169.253 0.824 10 0 ACAERN C[C@@H](Cc1ccns1)C(N)=O 238417322 573502486 /nfs/dbraw/zinc/50/24/86/573502486.db2.gz LWQBNBWCPRGNKP-YFKPBYRVSA-N 0 0 170.237 0.807 10 0 ACAERN CC(C)(CNC(N)=O)c1cc[nH]c1 258697273 573502487 /nfs/dbraw/zinc/50/24/87/573502487.db2.gz MVUOMHTWZWOIQI-UHFFFAOYSA-N 0 0 181.239 0.961 10 0 ACAERN Cc1noc(NC/C=C/CO)n1 717459757 573502488 /nfs/dbraw/zinc/50/24/88/573502488.db2.gz MXEWNNQUHPQIGQ-NSCUHMNNSA-N 0 0 169.184 0.338 10 0 ACAERN OC[C@H]1CCc2nc(C3CC3)nn2C1 258707070 573502521 /nfs/dbraw/zinc/50/25/21/573502521.db2.gz YMLXTJPAQXTBST-ZETCQYMHSA-N 0 0 193.250 0.710 10 0 ACAERN C[C@]12CC(=O)C[C@@]1(C)O2 238417396 573502541 /nfs/dbraw/zinc/50/25/41/573502541.db2.gz KGIBXYHZDBABKP-KNVOCYPGSA-N 0 0 126.155 0.897 10 0 ACAERN COCCC[NH2+]C[C@H]1C[C@@H]1C(=O)[O-] 258705749 573502559 /nfs/dbraw/zinc/50/25/59/573502559.db2.gz RXRJJLKPWFAOIV-SFYZADRCSA-N 0 0 187.239 0.333 10 0 ACAERN COC(=O)[C@@H](C)n1cncc1C[NH3+] 130259710 573502589 /nfs/dbraw/zinc/50/25/89/573502589.db2.gz WMRJVVWTQSHXKY-ZCFIWIBFSA-N 0 0 183.211 0.076 10 0 ACAERN CCOC(=O)N[C@H](CCO)C1CC1 308397903 573502598 /nfs/dbraw/zinc/50/25/98/573502598.db2.gz FNHIAOIBUUTTDZ-MRVPVSSYSA-N 0 0 187.239 0.894 10 0 ACAERN O=C1CCc2[nH]c(=S)ncc21 107321294 573502624 /nfs/dbraw/zinc/50/26/24/573502624.db2.gz DYVNWLOXKNBDBA-UHFFFAOYSA-N 0 0 166.205 0.894 10 0 ACAERN C[C@@H]1NC([C@H](O)c2ccccc2)=NO1 238417989 573502633 /nfs/dbraw/zinc/50/26/33/573502633.db2.gz XPXWLJCGCMKDMM-VXNVDRBHSA-N 0 0 192.218 0.999 10 0 ACAERN CO[C@@H](C)c1nc(C)cc(CO)n1 86591239 573504681 /nfs/dbraw/zinc/50/46/81/573504681.db2.gz UZVCNJOBTKMKHM-ZETCQYMHSA-N 0 0 182.223 0.985 10 0 ACAERN COc1ccc(C2(CO)COC2)cc1 258708474 573504659 /nfs/dbraw/zinc/50/46/59/573504659.db2.gz YNOPWPXXZMQFQH-UHFFFAOYSA-N 0 0 194.230 0.956 10 0 ACAERN C[C@@H]1C(=O)N(C(C)(C)CO)C(=O)[C@@H]1C 235610338 573504692 /nfs/dbraw/zinc/50/46/92/573504692.db2.gz UPVZHLSBGCHCFU-KNVOCYPGSA-N 0 0 199.250 0.398 10 0 ACAERN CCOCC(=O)NC[C@@H](C)OCC 126324066 573503705 /nfs/dbraw/zinc/50/37/05/573503705.db2.gz HVHYXAHWUWBEGA-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN O=C1CCCNC12CCOCC2 258048320 573503746 /nfs/dbraw/zinc/50/37/46/573503746.db2.gz JUQWRGHNNSLDBL-UHFFFAOYSA-N 0 0 169.224 0.488 10 0 ACAERN C[C@H](O)[C@H](C)Sc1cnc(N)cn1 235610232 573503796 /nfs/dbraw/zinc/50/37/96/573503796.db2.gz YGJGMQLFSPUVMA-WDSKDSINSA-N 0 0 199.279 0.920 10 0 ACAERN CO[C@]12CCCC(=O)[C@H]1CC2=O 238418892 573503809 /nfs/dbraw/zinc/50/38/09/573503809.db2.gz UUFBINOQYLXTFP-HZGVNTEJSA-N 0 0 168.192 0.714 10 0 ACAERN O=C1NCC[C@]12CCCS2 258501023 573503815 /nfs/dbraw/zinc/50/38/15/573503815.db2.gz KVFAZQNOKCAJOQ-SSDOTTSWSA-N 0 0 157.238 0.772 10 0 ACAERN COc1ncc(NC(C)=O)c(OC)n1 238418871 573503820 /nfs/dbraw/zinc/50/38/20/573503820.db2.gz CVYHBUHVHGRFHF-UHFFFAOYSA-N 0 0 197.194 0.452 10 0 ACAERN CCOC(=O)N[C@@H](CCO)C1CC1 308397904 573503822 /nfs/dbraw/zinc/50/38/22/573503822.db2.gz FNHIAOIBUUTTDZ-QMMMGPOBSA-N 0 0 187.239 0.894 10 0 ACAERN COc1ncc(O)cc1C(C)=O 238419857 573503867 /nfs/dbraw/zinc/50/38/67/573503867.db2.gz GTCBFEQRZKZRHA-UHFFFAOYSA-N 0 0 167.164 0.998 10 0 ACAERN C[C@H]1CCCn2c(N)nnc21 107314030 573503874 /nfs/dbraw/zinc/50/38/74/573503874.db2.gz RGFDLYGZVMQLPP-YFKPBYRVSA-N 0 0 152.201 0.758 10 0 ACAERN O=CC(=O)Nc1ccc2ncoc2c1 258717745 573503879 /nfs/dbraw/zinc/50/38/79/573503879.db2.gz PGFWQGYFIPQHSI-UHFFFAOYSA-N 0 0 190.158 0.965 10 0 ACAERN O=C(N1CCOCC1)C1(CO)CCC1 258707073 573504731 /nfs/dbraw/zinc/50/47/31/573504731.db2.gz KOIVADLHAOECFV-UHFFFAOYSA-N 0 0 199.250 0.008 10 0 ACAERN CO[C@H](C)c1nc(C)nc(N)n1 86591895 573503895 /nfs/dbraw/zinc/50/38/95/573503895.db2.gz BZKPHLUHUYYZQH-SCSAIBSYSA-N 0 0 168.200 0.470 10 0 ACAERN CC(C)(CSC(N)=[NH2+])C(=O)[O-] 86598482 573503903 /nfs/dbraw/zinc/50/39/03/573503903.db2.gz BAEIXMQTKYNSSF-UHFFFAOYSA-N 0 0 176.241 0.724 10 0 ACAERN C[C@H](O)C/C=C/C(=O)N(C)C 238419504 573503917 /nfs/dbraw/zinc/50/39/17/573503917.db2.gz UZYVQMIVVCJXCK-KNIZRNDPSA-N 0 0 157.213 0.402 10 0 ACAERN CCOC(=O)c1noc2c1CCO2 258048421 573503921 /nfs/dbraw/zinc/50/39/21/573503921.db2.gz RALMRQHQSUALIZ-UHFFFAOYSA-N 0 0 183.163 0.786 10 0 ACAERN CC[C@@H](OC)C(=O)N1CCCN1 308399490 573504781 /nfs/dbraw/zinc/50/47/81/573504781.db2.gz HFYUPJJFWWCFMT-SSDOTTSWSA-N 0 0 172.228 0.148 10 0 ACAERN CCN1CCC[C@H]1ON 258050150 573503928 /nfs/dbraw/zinc/50/39/28/573503928.db2.gz UJYCYZLOVLYVCG-ZCFIWIBFSA-N 0 0 130.191 0.319 10 0 ACAERN Cn1cnc2cc(C(N)N)ccc21 259479510 573503988 /nfs/dbraw/zinc/50/39/88/573503988.db2.gz SGXBWXSNWUMUOL-UHFFFAOYSA-N 0 0 176.223 0.489 10 0 ACAERN CC[NH2+]C[C@@H](C(=O)[O-])C(C)C 258707194 573503989 /nfs/dbraw/zinc/50/39/89/573503989.db2.gz RXWCRPMUIHTSSK-SSDOTTSWSA-N 0 0 159.229 0.953 10 0 ACAERN O=S(=O)(NO)NC1CCCCC1 258050166 573503999 /nfs/dbraw/zinc/50/39/99/573503999.db2.gz UKFSMLKNKQLUGS-UHFFFAOYSA-N 0 0 194.256 0.132 10 0 ACAERN CN(C)c1noc(N)c1Cl 107317140 573504003 /nfs/dbraw/zinc/50/40/03/573504003.db2.gz GJTDMKVZRXLMBG-UHFFFAOYSA-N 0 0 161.592 0.976 10 0 ACAERN Clc1nnnc2n[nH]cc12 259110200 573504058 /nfs/dbraw/zinc/50/40/58/573504058.db2.gz FGEBUGDJBCLODC-UHFFFAOYSA-N 0 0 155.548 0.401 10 0 ACAERN C[NH2+][C@H](c1ccc[nH]1)[C@@H]1C[C@@H]1C(=O)[O-] 259480161 573504067 /nfs/dbraw/zinc/50/40/67/573504067.db2.gz QQKHLMPKCXFJBD-FJXKBIBVSA-N 0 0 194.234 0.996 10 0 ACAERN COC[C@H](C)C[N@H+](C)/C=C\C(=O)[O-] 308400086 573504735 /nfs/dbraw/zinc/50/47/35/573504735.db2.gz HUFUNHKMCXEJFI-PULIVWKDSA-N 0 0 187.239 0.799 10 0 ACAERN COc1c(Cl)c(N)nn1C 107317576 573504736 /nfs/dbraw/zinc/50/47/36/573504736.db2.gz HWCCKTNAHKCTLZ-UHFFFAOYSA-N 0 0 161.592 0.664 10 0 ACAERN C[C@@H]1CCC[C@H](O)[C@@H](O)C1 238419732 573504079 /nfs/dbraw/zinc/50/40/79/573504079.db2.gz SOSMNYCHZFJENU-CSMHCCOUSA-N 0 0 144.214 0.918 10 0 ACAERN Nc1ccc([S@](=O)CCCO)cc1 130276831 573504114 /nfs/dbraw/zinc/50/41/14/573504114.db2.gz ACBTWKXDPORXDL-ZDUSSCGKSA-N 0 0 199.275 0.759 10 0 ACAERN CC(=O)NC(=C(C)C)[C@H](C)O 238418876 573504116 /nfs/dbraw/zinc/50/41/16/573504116.db2.gz RBTXAEZUHVDQIJ-LURJTMIESA-N 0 0 157.213 0.797 10 0 ACAERN CC[C@@H](F)C[C@@H]([NH3+])C(=O)[O-] 211861032 573504740 /nfs/dbraw/zinc/50/47/40/573504740.db2.gz QCHAWRHWVSBYPG-RFZPGFLSSA-N 0 0 149.165 0.537 10 0 ACAERN CC[C@@H](CO)C(=O)N(C)c1cc[nH]c1 258717223 573504133 /nfs/dbraw/zinc/50/41/33/573504133.db2.gz HQHRDPLFSZDOLR-QMMMGPOBSA-N 0 0 196.250 0.996 10 0 ACAERN CO[C@H](C)c1noc(C(C)=O)n1 86591514 573504158 /nfs/dbraw/zinc/50/41/58/573504158.db2.gz SQLWVVUSSJEWBG-RXMQYKEDSA-N 0 0 170.168 0.980 10 0 ACAERN Nc1ccc2nnc(Cl)n2c1 107320671 573504160 /nfs/dbraw/zinc/50/41/60/573504160.db2.gz INJOFHPUDWNPNY-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN C[C@H]1CCc2nnc(N)n2C1 107314119 573504184 /nfs/dbraw/zinc/50/41/84/573504184.db2.gz CFWQLYVTIPQRNI-YFKPBYRVSA-N 0 0 152.201 0.443 10 0 ACAERN Nc1cccc([S@](=O)CCCO)c1 130277276 573504231 /nfs/dbraw/zinc/50/42/31/573504231.db2.gz KNQCDEQPRAUYNC-ZDUSSCGKSA-N 0 0 199.275 0.759 10 0 ACAERN CO[C@H](C)c1noc([C@@H](C)O)n1 86591617 573504242 /nfs/dbraw/zinc/50/42/42/573504242.db2.gz DYVQWYZRYSIKFP-RFZPGFLSSA-N 0 0 172.184 0.830 10 0 ACAERN C[NH2+][C@H](c1ccc[nH]1)[C@H]1C[C@H]1C(=O)[O-] 259480163 573504293 /nfs/dbraw/zinc/50/42/93/573504293.db2.gz QQKHLMPKCXFJBD-OOZYFLPDSA-N 0 0 194.234 0.996 10 0 ACAERN CNc1noc(N)c1Cl 107317111 573504303 /nfs/dbraw/zinc/50/43/03/573504303.db2.gz FMCQDRFNGXZHFD-UHFFFAOYSA-N 0 0 147.565 0.952 10 0 ACAERN O=C(NC1CCCC1)C1(CO)COC1 258713320 573504304 /nfs/dbraw/zinc/50/43/04/573504304.db2.gz LGCYLCSLGXHYAU-UHFFFAOYSA-N 0 0 199.250 0.054 10 0 ACAERN CC[C@H](CO)C(=O)N(C)c1cc[nH]c1 258717219 573504356 /nfs/dbraw/zinc/50/43/56/573504356.db2.gz HQHRDPLFSZDOLR-MRVPVSSYSA-N 0 0 196.250 0.996 10 0 ACAERN CO[C@H](C)c1noc(C[C@H](C)O)n1 86591580 573504375 /nfs/dbraw/zinc/50/43/75/573504375.db2.gz NTPNKPOGQQYNQI-NTSWFWBYSA-N 0 0 186.211 0.700 10 0 ACAERN CC1(O)C[NH+](CC(C)(C)C(=O)[O-])C1 86595729 573504434 /nfs/dbraw/zinc/50/44/34/573504434.db2.gz QEZUHPBVTUVTMC-UHFFFAOYSA-N 0 0 187.239 0.164 10 0 ACAERN CN(CCC1CCC1)C(=O)CO 258715676 573504480 /nfs/dbraw/zinc/50/44/80/573504480.db2.gz DEMQGVLDJXGSIF-UHFFFAOYSA-N 0 0 171.240 0.627 10 0 ACAERN C=CC(=O)N(CCOC)CC(F)F 308400292 573504491 /nfs/dbraw/zinc/50/44/91/573504491.db2.gz GSLNDWZMTHSRRA-UHFFFAOYSA-N 0 0 193.193 0.913 10 0 ACAERN C[C@@]12CC=C[C@@H](O1)[C@@H](O)C(=O)C2 238419637 573504494 /nfs/dbraw/zinc/50/44/94/573504494.db2.gz ZNYCVQPIDFRRIM-VGMNWLOBSA-N 0 0 168.192 0.424 10 0 ACAERN NCc1nc(C[C@@H]2CCCOC2)no1 258049182 573504499 /nfs/dbraw/zinc/50/44/99/573504499.db2.gz OXAGBEDKNWJAOK-ZETCQYMHSA-N 0 0 197.238 0.497 10 0 ACAERN Nc1ccn2c(Cl)nnc2c1 107320636 573504507 /nfs/dbraw/zinc/50/45/07/573504507.db2.gz SROSHSNPPAYHCJ-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN COc1ncc(NC(C)=O)nc1OC 238418899 573504523 /nfs/dbraw/zinc/50/45/23/573504523.db2.gz VNYOOWZVMCCORX-UHFFFAOYSA-N 0 0 197.194 0.452 10 0 ACAERN C[C@@H]1NC[C@@H]2CCC[N@@H+]2[C@@H]1CC(=O)[O-] 238420003 573504572 /nfs/dbraw/zinc/50/45/72/573504572.db2.gz HHZJUQMSBYOVTK-XHNCKOQMSA-N 0 0 198.266 0.286 10 0 ACAERN CN1CC[C@@H](CCO)OC1=O 258050466 573504594 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/nfs/dbraw/zinc/50/57/76/573505776.db2.gz NUTUEDGTSZNFEQ-ZCFIWIBFSA-N 0 0 168.196 0.676 10 0 ACAERN C[NH2+][C@H](c1ccc[nH]1)[C@@H]1C[C@H]1C(=O)[O-] 259480159 573505949 /nfs/dbraw/zinc/50/59/49/573505949.db2.gz QQKHLMPKCXFJBD-BHNWBGBOSA-N 0 0 194.234 0.996 10 0 ACAERN COCCC(=O)OCC(=O)C(C)C 308399882 573505846 /nfs/dbraw/zinc/50/58/46/573505846.db2.gz GKYXEHGNCVCZOR-UHFFFAOYSA-N 0 0 188.223 0.791 10 0 ACAERN CO[C@@H](C)c1noc([C@@H](C)O)n1 86591615 573505848 /nfs/dbraw/zinc/50/58/48/573505848.db2.gz DYVQWYZRYSIKFP-UHNVWZDZSA-N 0 0 172.184 0.830 10 0 ACAERN CCN1CCC[C@@H]1ON 258050147 573505856 /nfs/dbraw/zinc/50/58/56/573505856.db2.gz UJYCYZLOVLYVCG-LURJTMIESA-N 0 0 130.191 0.319 10 0 ACAERN C[C@H]1C[C@@H](C(=O)[O-])CCN1CC[NH3+] 235610445 573505884 /nfs/dbraw/zinc/50/58/84/573505884.db2.gz TYKHESXFXGRGFL-YUMQZZPRSA-N 0 0 186.255 0.130 10 0 ACAERN O=C(CO)OCCOC1CCCC1 308399577 573506346 /nfs/dbraw/zinc/50/63/46/573506346.db2.gz HMUKONVFZZXRGQ-UHFFFAOYSA-N 0 0 188.223 0.481 10 0 ACAERN 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0.164 10 0 ACAERN Nc1ccc([S@@](=O)CCCO)cc1 130276645 573506361 /nfs/dbraw/zinc/50/63/61/573506361.db2.gz ACBTWKXDPORXDL-CYBMUJFWSA-N 0 0 199.275 0.759 10 0 ACAERN CCn1[n-]c2c(c1=O)CC[NH2+]CC2 258048208 573507747 /nfs/dbraw/zinc/50/77/47/573507747.db2.gz QXEGQASZVGQQQM-UHFFFAOYSA-N 0 0 181.239 0.297 10 0 ACAERN C[C@H]1C[C@@H]1CNc1nnc(CN)o1 235610474 573507140 /nfs/dbraw/zinc/50/71/40/573507140.db2.gz ODCLUFNNWHOUMC-NTSWFWBYSA-N 0 0 182.227 0.596 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])c1ccc[nH]1 259477884 573507154 /nfs/dbraw/zinc/50/71/54/573507154.db2.gz SFMQGSJSTGBHDZ-VDTYLAMSSA-N 0 0 168.196 0.735 10 0 ACAERN CC(C)(C[NH+]1CCNCC1)C(=O)[O-] 86593011 573507098 /nfs/dbraw/zinc/50/70/98/573507098.db2.gz SRFQGGILXTWIKS-UHFFFAOYSA-N 0 0 186.255 0.002 10 0 ACAERN Nc1ncc2cnccc2n1 107324552 573507104 /nfs/dbraw/zinc/50/71/04/573507104.db2.gz OQHSTOYNCZYFGP-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Cn1cc2cnncc2c1 107323829 573507159 /nfs/dbraw/zinc/50/71/59/573507159.db2.gz PIKXCZJVTUIPLE-UHFFFAOYSA-N 0 0 133.154 0.968 10 0 ACAERN CC[C@H](CC(C)(CO)CO)[C@H](C)O 308400432 573507764 /nfs/dbraw/zinc/50/77/64/573507764.db2.gz HXYQPFULLPDGEP-DTWKUNHWSA-N 0 0 190.283 0.774 10 0 ACAERN CNc1cc(N)nc(=S)[nH]1 107322820 573507373 /nfs/dbraw/zinc/50/73/73/573507373.db2.gz LIONXVTXTUNHTI-UHFFFAOYSA-N 0 0 156.214 0.389 10 0 ACAERN CC(=O)N[C@@H](C)Cc1noc(C)n1 238419316 573507380 /nfs/dbraw/zinc/50/73/80/573507380.db2.gz XOHYBJMWDOWNSG-YFKPBYRVSA-N 0 0 183.211 0.445 10 0 ACAERN CC(C)Nc1nncn1C 107324216 573507382 /nfs/dbraw/zinc/50/73/82/573507382.db2.gz BBCARVMDMYLDFY-UHFFFAOYSA-N 0 0 140.190 0.635 10 0 ACAERN O=C(NCCCF)[C@@H]1[C@@H]2CCO[C@@H]21 308396092 573507399 /nfs/dbraw/zinc/50/73/99/573507399.db2.gz DOECHUMIRVCQSP-RNJXMRFFSA-N 0 0 187.214 0.497 10 0 ACAERN Cc1nccn1-c1ncccn1 78506118 573507427 /nfs/dbraw/zinc/50/74/27/573507427.db2.gz SCMQKHXYMDVJNF-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN O=Cc1ccn2nncc2c1 107324565 573507458 /nfs/dbraw/zinc/50/74/58/573507458.db2.gz LPAKKSRWXMCOFA-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN C[C@@H](O)C(=O)N(C)c1ccccn1 258714223 573507465 /nfs/dbraw/zinc/50/74/65/573507465.db2.gz GATYVRFIPZJZHU-SSDOTTSWSA-N 0 0 180.207 0.425 10 0 ACAERN CO[C@H](C)c1noc(CO)n1 86591571 573507476 /nfs/dbraw/zinc/50/74/76/573507476.db2.gz MOLVMKYHSIPOPE-SCSAIBSYSA-N 0 0 158.157 0.269 10 0 ACAERN CO[C@H](C)c1nc(CO)c[nH]1 86591367 573507495 /nfs/dbraw/zinc/50/74/95/573507495.db2.gz CNVVBKLGGGGILW-RXMQYKEDSA-N 0 0 156.185 0.609 10 0 ACAERN CNc1nnc(C)o1 107323513 573507562 /nfs/dbraw/zinc/50/75/62/573507562.db2.gz WOBVOJBOMVRBRU-UHFFFAOYSA-N 0 0 113.120 0.420 10 0 ACAERN Cc1nnc2cccc(O)n12 258048416 573507739 /nfs/dbraw/zinc/50/77/39/573507739.db2.gz SVZPTJDEYGJYTA-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN C[C@@H]1CC(C)(C)NC(=O)C1=O 238420002 573507585 /nfs/dbraw/zinc/50/75/85/573507585.db2.gz MAPXZVZXTVFUBS-RXMQYKEDSA-N 0 0 155.197 0.490 10 0 ACAERN Cc1nnc(NC2CC2)o1 107324126 573507593 /nfs/dbraw/zinc/50/75/93/573507593.db2.gz XYDZTFODLMMGPC-UHFFFAOYSA-N 0 0 139.158 0.952 10 0 ACAERN CN1CCN(NC(=O)C2CCC2)CC1 75242387 573507613 /nfs/dbraw/zinc/50/76/13/573507613.db2.gz HSYUMFDXHSWPBQ-UHFFFAOYSA-N 0 0 197.282 0.065 10 0 ACAERN CN1CC[C@H](CCO)OC1=O 258050468 573507641 /nfs/dbraw/zinc/50/76/41/573507641.db2.gz RGBYOBOGUDPZEZ-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN NOCc1cc(O)ccc1O 258048489 573507655 /nfs/dbraw/zinc/50/76/55/573507655.db2.gz RBYYDKCRRXZJGN-UHFFFAOYSA-N 0 0 155.153 0.488 10 0 ACAERN COc1ncc(NC=O)cn1 238418946 573507699 /nfs/dbraw/zinc/50/76/99/573507699.db2.gz XUMIBEBKAMWJJQ-UHFFFAOYSA-N 0 0 153.141 0.054 10 0 ACAERN CC(C)(C[N@@H+]1CC[C@H](N)C1)C(=O)[O-] 86594907 573507701 /nfs/dbraw/zinc/50/77/01/573507701.db2.gz QIJLFPFYISABJU-ZETCQYMHSA-N 0 0 186.255 0.130 10 0 ACAERN NOCCc1cccc(CO)c1O 258050375 573507721 /nfs/dbraw/zinc/50/77/21/573507721.db2.gz KNUYFRGAYJEXPZ-UHFFFAOYSA-N 0 0 183.207 0.317 10 0 ACAERN C[C@@H]1NC[C@@H](c2ccccc2)NC1=O 238419802 573507794 /nfs/dbraw/zinc/50/77/94/573507794.db2.gz VOJWPVHOWODVOI-WPRPVWTQSA-N 0 0 190.246 0.836 10 0 ACAERN CN[C@H](c1ccc[nH]1)N(C)C 259613394 573507809 /nfs/dbraw/zinc/50/78/09/573507809.db2.gz QXIDBTWBMOWMOF-QMMMGPOBSA-N 0 0 153.229 0.794 10 0 ACAERN CSc1cc(N)no1 107322969 573507826 /nfs/dbraw/zinc/50/78/26/573507826.db2.gz BGVFUQYZRYWWFW-UHFFFAOYSA-N 0 0 130.172 0.979 10 0 ACAERN COC[C@@H](C)C[N@H+](C)/C=C\C(=O)[O-] 308400085 573507843 /nfs/dbraw/zinc/50/78/43/573507843.db2.gz HUFUNHKMCXEJFI-LGYSABEFSA-N 0 0 187.239 0.799 10 0 ACAERN CO[C@H](C)c1nccc(CO)n1 86591234 573507856 /nfs/dbraw/zinc/50/78/56/573507856.db2.gz NBQATZVPHSCWTD-ZCFIWIBFSA-N 0 0 168.196 0.676 10 0 ACAERN O=CC(=O)NCCc1cccc(F)c1 258723532 573510978 /nfs/dbraw/zinc/51/09/78/573510978.db2.gz QABGRJDJGOLUOW-UHFFFAOYSA-N 0 0 195.193 0.683 10 0 ACAERN COc1nsc(C=O)n1 107324511 573510988 /nfs/dbraw/zinc/51/09/88/573510988.db2.gz ZGNGIIAIMLIEQW-UHFFFAOYSA-N 0 0 144.155 0.359 10 0 ACAERN O[C@H]1COC[C@@H]1Oc1cncc(F)c1 687951464 573510995 /nfs/dbraw/zinc/51/09/95/573510995.db2.gz ZVSJWSBCKSDKMS-IUCAKERBSA-N 0 0 199.181 0.359 10 0 ACAERN COc1ccc(O)c(C(=O)[O-])c1C[NH3+] 258050607 573511015 /nfs/dbraw/zinc/51/10/15/573511015.db2.gz KAARBIJBTWJAPE-UHFFFAOYSA-N 0 0 197.190 0.558 10 0 ACAERN CCO[C@H](C)CNC(=O)C1CC1 126327485 573509448 /nfs/dbraw/zinc/50/94/48/573509448.db2.gz LEQXEDSZUOHVSK-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN CO[C@@H](C)c1nc(CO)c[nH]1 86591365 573509462 /nfs/dbraw/zinc/50/94/62/573509462.db2.gz CNVVBKLGGGGILW-YFKPBYRVSA-N 0 0 156.185 0.609 10 0 ACAERN C[C@H](CCCO)Nc1ncnc(N)n1 308610801 573509494 /nfs/dbraw/zinc/50/94/94/573509494.db2.gz YFOFRJOZRSMCSE-ZCFIWIBFSA-N 0 0 197.242 0.027 10 0 ACAERN COc1ncc(C(=O)CN(C)C)cn1 308602083 573509512 /nfs/dbraw/zinc/50/95/12/573509512.db2.gz VEKSTJSYGONELJ-UHFFFAOYSA-N 0 0 195.222 0.230 10 0 ACAERN CCc1ccnc(C=O)n1 107323887 573509524 /nfs/dbraw/zinc/50/95/24/573509524.db2.gz PNJLEZXEFYIYQK-UHFFFAOYSA-N 0 0 136.154 0.852 10 0 ACAERN C[C@@]1(c2cc(C(=O)[O-])no2)CC[NH2+]C1 258050725 573509584 /nfs/dbraw/zinc/50/95/84/573509584.db2.gz KBEJNXAUXUTJIK-SECBINFHSA-N 0 0 196.206 0.624 10 0 ACAERN [NH3+][C@H]1CCc2ncoc21 107323627 573509586 /nfs/dbraw/zinc/50/95/86/573509586.db2.gz WIIBKDQPWUUHQK-BYPYZUCNSA-N 0 0 124.143 0.621 10 0 ACAERN COCC(C)(C)CNc1cn(C)nn1 308610013 573509701 /nfs/dbraw/zinc/50/97/01/573509701.db2.gz QLAMOVNLHORTRL-UHFFFAOYSA-N 0 0 198.270 0.900 10 0 ACAERN Cn1cc([C@@H](O)COC(C)(C)C)nn1 308602158 573509725 /nfs/dbraw/zinc/50/97/25/573509725.db2.gz DPGSTQJOCGAJJY-QMMMGPOBSA-N 0 0 199.254 0.664 10 0 ACAERN CCNC(=O)[C@H](C(=O)OC)C(C)C 258728985 573509736 /nfs/dbraw/zinc/50/97/36/573509736.db2.gz MIXZFLIWBODODN-SSDOTTSWSA-N 0 0 187.239 0.568 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(CCO)O1 257824006 573509754 /nfs/dbraw/zinc/50/97/54/573509754.db2.gz GOOMJZSLXNQYHZ-ZETCQYMHSA-N 0 0 173.212 0.167 10 0 ACAERN CN(C)c1ccnc(C=O)n1 107325110 573509757 /nfs/dbraw/zinc/50/97/57/573509757.db2.gz APOXOMMURKVOSH-UHFFFAOYSA-N 0 0 151.169 0.355 10 0 ACAERN Cn1ncc2c1C(=O)CC2 107323927 573509809 /nfs/dbraw/zinc/50/98/09/573509809.db2.gz FAJSFRAGQZFHDX-UHFFFAOYSA-N 0 0 136.154 0.549 10 0 ACAERN CC[NH+](CC)C1(C(=O)[O-])CN(C)C1 257824031 573509810 /nfs/dbraw/zinc/50/98/10/573509810.db2.gz GPYCNYOTCSCIHS-UHFFFAOYSA-N 0 0 186.255 0.097 10 0 ACAERN CNc1nnc(C=O)s1 107324505 573509823 /nfs/dbraw/zinc/50/98/23/573509823.db2.gz XMTFCHZGAFFBGE-UHFFFAOYSA-N 0 0 143.171 0.392 10 0 ACAERN CCC1([C@H]([NH3+])CC(=O)[O-])COC1 258729482 573509831 /nfs/dbraw/zinc/50/98/31/573509831.db2.gz PHPCPGUHPHEDLP-ZCFIWIBFSA-N 0 0 173.212 0.215 10 0 ACAERN CN(C(=O)C=O)c1ccc[nH]1 258725179 573509847 /nfs/dbraw/zinc/50/98/47/573509847.db2.gz QDWKQLDBGQONGW-UHFFFAOYSA-N 0 0 152.153 0.176 10 0 ACAERN CC(C)OC(=O)N(C)[C@H](C)CO 124533297 573509869 /nfs/dbraw/zinc/50/98/69/573509869.db2.gz UKACHOVZRSHPOI-SSDOTTSWSA-N 0 0 175.228 0.844 10 0 ACAERN CSc1nnc(C=O)o1 107324513 573509917 /nfs/dbraw/zinc/50/99/17/573509917.db2.gz IHRXFXJULNLLIZ-UHFFFAOYSA-N 0 0 144.155 0.604 10 0 ACAERN CN1C[C@@H](c2ccccc2N)NC1=O 257821899 573509930 /nfs/dbraw/zinc/50/99/30/573509930.db2.gz GCKNCGFHOBGGIJ-VIFPVBQESA-N 0 0 191.234 0.965 10 0 ACAERN CC[C@]1(C)C[C@@H]1C(=O)N[C@@H](C)CO 308396870 573509952 /nfs/dbraw/zinc/50/99/52/573509952.db2.gz DTBACPSIHCXKLQ-QXFUBDJGSA-N 0 0 185.267 0.920 10 0 ACAERN CC(=O)NC[C@@H](C)c1noc(C)n1 238420213 573509954 /nfs/dbraw/zinc/50/99/54/573509954.db2.gz PFICFLVYOCXWKW-RXMQYKEDSA-N 0 0 183.211 0.618 10 0 ACAERN COC(=O)c1cc(C)[nH]c1N 107326152 573511664 /nfs/dbraw/zinc/51/16/64/573511664.db2.gz MUAYKTSLCBPTHK-UHFFFAOYSA-N 0 0 154.169 0.692 10 0 ACAERN CC[C@H]1OC[C@H](CCO)O1 258718574 573509966 /nfs/dbraw/zinc/50/99/66/573509966.db2.gz OADAQQKTSUSYBG-BQBZGAKWSA-N 0 0 146.186 0.520 10 0 ACAERN C[C@@H]1CC=NN1CCO 238431454 573509977 /nfs/dbraw/zinc/50/99/77/573509977.db2.gz NWPHAJCVACBGKH-ZCFIWIBFSA-N 0 0 128.175 0.059 10 0 ACAERN Cc1cccn2c(CCCO)nnc12 257821885 573509979 /nfs/dbraw/zinc/50/99/79/573509979.db2.gz GBXNRMQBQLXKEV-UHFFFAOYSA-N 0 0 191.234 0.963 10 0 ACAERN C=C=C(CO)[C@@H](C)O 238421458 573510005 /nfs/dbraw/zinc/51/00/05/573510005.db2.gz BZHBCACBUGQCHM-RXMQYKEDSA-N 0 0 114.144 0.071 10 0 ACAERN CC(=O)NC(=C(C)C)[C@@H](C)O 238421769 573510024 /nfs/dbraw/zinc/51/00/24/573510024.db2.gz RBTXAEZUHVDQIJ-ZCFIWIBFSA-N 0 0 157.213 0.797 10 0 ACAERN c1nncc2c[nH]cc12 107323561 573510028 /nfs/dbraw/zinc/51/00/28/573510028.db2.gz PBFUGZNIAWMRTR-UHFFFAOYSA-N 0 0 119.127 0.958 10 0 ACAERN CC(C)C1(C2(CO)COC2)COC1 258719992 573510052 /nfs/dbraw/zinc/51/00/52/573510052.db2.gz OMXYAAPTXKYUAN-UHFFFAOYSA-N 0 0 186.251 0.668 10 0 ACAERN O=CC(=O)N1CCC(F)(F)C1 259482226 573510079 /nfs/dbraw/zinc/51/00/79/573510079.db2.gz MRAXDUQTBVDGFR-UHFFFAOYSA-N 0 0 163.123 0.053 10 0 ACAERN C[C@H](C(=O)[O-])c1ccnn1C1C[NH2+]C1 257823763 573510116 /nfs/dbraw/zinc/51/01/16/573510116.db2.gz GRAIGHOBMWMMGK-LURJTMIESA-N 0 0 195.222 0.216 10 0 ACAERN CC[C@@]1(C)C[C@H]1C(=O)N[C@@H](C)CO 308396868 573510124 /nfs/dbraw/zinc/51/01/24/573510124.db2.gz DTBACPSIHCXKLQ-NRPADANISA-N 0 0 185.267 0.920 10 0 ACAERN O=C(CC1CC1)O[C@H]1CCNC1=O 308397326 573510135 /nfs/dbraw/zinc/51/01/35/573510135.db2.gz FTUXHGNGHTYNJH-ZETCQYMHSA-N 0 0 183.207 0.218 10 0 ACAERN CCNc1nncn1C 107323741 573510136 /nfs/dbraw/zinc/51/01/36/573510136.db2.gz WYTADTJROKSSSV-UHFFFAOYSA-N 0 0 126.163 0.247 10 0 ACAERN Nc1ncc2c(n1)C(=O)CC2 107324782 573510151 /nfs/dbraw/zinc/51/01/51/573510151.db2.gz CPRKAICAAGFDCG-UHFFFAOYSA-N 0 0 149.153 0.188 10 0 ACAERN CSCc1cc(=O)cc(CO)[nH]1 222693259 573510178 /nfs/dbraw/zinc/51/01/78/573510178.db2.gz RQNRRVFQGAOVTI-UHFFFAOYSA-N 0 0 185.248 0.730 10 0 ACAERN CN(C(=O)C(N)=O)c1cccc(F)c1 258728791 573510179 /nfs/dbraw/zinc/51/01/79/573510179.db2.gz JSUJVGJZDNONFM-UHFFFAOYSA-N 0 0 196.181 0.274 10 0 ACAERN O=C(NC[C@@H]1CCCO1)C1(CO)CC1 258719099 573510200 /nfs/dbraw/zinc/51/02/00/573510200.db2.gz LROGLECJJNNVRC-QMMMGPOBSA-N 0 0 199.250 0.054 10 0 ACAERN COCCCc1noc([C@@H](C)N)n1 83438857 573510222 /nfs/dbraw/zinc/51/02/22/573510222.db2.gz RTPOKVLXJBFAAU-ZCFIWIBFSA-N 0 0 185.227 0.668 10 0 ACAERN CCC1([C@@H]([NH3+])CC(=O)[O-])COC1 258729480 573510246 /nfs/dbraw/zinc/51/02/46/573510246.db2.gz PHPCPGUHPHEDLP-LURJTMIESA-N 0 0 173.212 0.215 10 0 ACAERN NC(=O)N[C@@H](CO)CC1CCCC1 308396600 573510274 /nfs/dbraw/zinc/51/02/74/573510274.db2.gz FBMIWDMVDJCXAI-MRVPVSSYSA-N 0 0 186.255 0.596 10 0 ACAERN O=Cc1cccn2nncc12 107324567 573510291 /nfs/dbraw/zinc/51/02/91/573510291.db2.gz RMWUIGVLUVDPNN-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN C[C@]1(c2ccco2)OC[C@@H](CO)O1 258727689 573510296 /nfs/dbraw/zinc/51/02/96/573510296.db2.gz OGXCQISEFWGYDA-APPZFPTMSA-N 0 0 184.191 0.860 10 0 ACAERN CN(C)c1ncc(C=O)o1 107324183 573510307 /nfs/dbraw/zinc/51/03/07/573510307.db2.gz RTJZZHXVNUOPPP-UHFFFAOYSA-N 0 0 140.142 0.553 10 0 ACAERN CNc1cnc(C)[nH]c1=O 107324107 573510345 /nfs/dbraw/zinc/51/03/45/573510345.db2.gz UCJPOAOHVGTCGT-UHFFFAOYSA-N 0 0 139.158 0.532 10 0 ACAERN C[C@H](O)C1C(=O)CC(C)(C)CC1=O 238422202 573511679 /nfs/dbraw/zinc/51/16/79/573511679.db2.gz VBQUVCZQNZMSJB-LURJTMIESA-N 0 0 184.235 0.942 10 0 ACAERN CC(C)=CC(=O)N1CCN(C=O)CC1 75245024 573510366 /nfs/dbraw/zinc/51/03/66/573510366.db2.gz GHQPAEYEDAUEKI-UHFFFAOYSA-N 0 0 196.250 0.253 10 0 ACAERN O=C1CC[C@H]2COCC[C@@]12O 224214346 573510388 /nfs/dbraw/zinc/51/03/88/573510388.db2.gz OVTAXLKLJAZEJM-XPUUQOCRSA-N 0 0 156.181 0.117 10 0 ACAERN O=C(COCC1CC1)OC1COC1 308397056 573510414 /nfs/dbraw/zinc/51/04/14/573510414.db2.gz FNZLXYAUVYMSDK-UHFFFAOYSA-N 0 0 186.207 0.355 10 0 ACAERN CCO[C@H]1CCC[C@@]([NH3+])(C(=O)[O-])C1 86604984 573510421 /nfs/dbraw/zinc/51/04/21/573510421.db2.gz UDJFLWHUNRJUQK-CBAPKCEASA-N 0 0 187.239 0.748 10 0 ACAERN COC(=O)c1c2c(nn1C)OCCN2 259482403 573510462 /nfs/dbraw/zinc/51/04/62/573510462.db2.gz ALYFMKHDQVJJTP-UHFFFAOYSA-N 0 0 197.194 0.011 10 0 ACAERN C[C@H]([NH3+])Cc1ccc(C(=O)[O-])cc1N 238431452 573510467 /nfs/dbraw/zinc/51/04/67/573510467.db2.gz NQSPMONGPGJHCR-LURJTMIESA-N 0 0 194.234 0.857 10 0 ACAERN COc1ccc(CC[S@](N)=O)cc1 258050615 573510485 /nfs/dbraw/zinc/51/04/85/573510485.db2.gz KAIPSJCDRAIQRV-CYBMUJFWSA-N 0 0 199.275 0.860 10 0 ACAERN CN(C(=O)C=O)c1cccs1 258727077 573510500 /nfs/dbraw/zinc/51/05/00/573510500.db2.gz QJAJVYWLNNGHNU-UHFFFAOYSA-N 0 0 169.205 0.910 10 0 ACAERN O=C1CCc2conc21 107323577 573510521 /nfs/dbraw/zinc/51/05/21/573510521.db2.gz XUXIMGSRTBOTHT-UHFFFAOYSA-N 0 0 123.111 0.804 10 0 ACAERN CCc1nc(NC)nn1C 107324218 573510529 /nfs/dbraw/zinc/51/05/29/573510529.db2.gz HZAMLGJFLISIJP-UHFFFAOYSA-N 0 0 140.190 0.419 10 0 ACAERN C[C@@H]1CC(C)(C)[C@@H](O)[C@@H]1O 238421369 573510537 /nfs/dbraw/zinc/51/05/37/573510537.db2.gz GYMVXTJTIMRJFX-QYNIQEEDSA-N 0 0 144.214 0.774 10 0 ACAERN O=Cc1nnc(Cl)o1 107323827 573510548 /nfs/dbraw/zinc/51/05/48/573510548.db2.gz UIKBSVKJVGBIQE-UHFFFAOYSA-N 0 0 132.506 0.536 10 0 ACAERN Cc1cnc2n1CC(=O)CC2 107324994 573510568 /nfs/dbraw/zinc/51/05/68/573510568.db2.gz UJYKUCFSOIDNDU-UHFFFAOYSA-N 0 0 150.181 0.707 10 0 ACAERN C[C@@]12CCC(=O)N(CCC1=O)C2 238421771 573510579 /nfs/dbraw/zinc/51/05/79/573510579.db2.gz GNJVSMUMHOEEHJ-VIFPVBQESA-N 0 0 167.208 0.588 10 0 ACAERN O=C1CCc2cncnc21 107323834 573510605 /nfs/dbraw/zinc/51/06/05/573510605.db2.gz FFKWAYKYVOAEFW-UHFFFAOYSA-N 0 0 134.138 0.606 10 0 ACAERN [NH3+][C@@H]1CCc2ncoc21 107323625 573510663 /nfs/dbraw/zinc/51/06/63/573510663.db2.gz WIIBKDQPWUUHQK-SCSAIBSYSA-N 0 0 124.143 0.621 10 0 ACAERN CN1C[C@H](c2ccccc2N)NC1=O 257821897 573510684 /nfs/dbraw/zinc/51/06/84/573510684.db2.gz GCKNCGFHOBGGIJ-SECBINFHSA-N 0 0 191.234 0.965 10 0 ACAERN O=C1CC[C@H]2COCC[C@]12O 224214296 573510697 /nfs/dbraw/zinc/51/06/97/573510697.db2.gz OVTAXLKLJAZEJM-POYBYMJQSA-N 0 0 156.181 0.117 10 0 ACAERN CCO[C@@H]1C[C@@H]1C(=O)OC1COC1 308397176 573510799 /nfs/dbraw/zinc/51/07/99/573510799.db2.gz FAGZWMAVWLNUTG-JGVFFNPUSA-N 0 0 186.207 0.353 10 0 ACAERN O=C1NNC[C@H](c2cccc(O)c2)O1 257821953 573510838 /nfs/dbraw/zinc/51/08/38/573510838.db2.gz GEZFQQXJNDQGSR-MRVPVSSYSA-N 0 0 194.190 0.678 10 0 ACAERN CNc1cnc(=S)[nH]c1 107324293 573510844 /nfs/dbraw/zinc/51/08/44/573510844.db2.gz HBJXQLPCCXHCTR-UHFFFAOYSA-N 0 0 141.199 0.807 10 0 ACAERN COCC[C@H]1COC(=O)N1 258500173 573510850 /nfs/dbraw/zinc/51/08/50/573510850.db2.gz RGQURJQJJXAGQZ-YFKPBYRVSA-N 0 0 145.158 0.131 10 0 ACAERN CCc1nnc(NC)o1 107323776 573510852 /nfs/dbraw/zinc/51/08/52/573510852.db2.gz FFTWNQNCPJONDC-UHFFFAOYSA-N 0 0 127.147 0.674 10 0 ACAERN [NH3+][C@@H]1CCc2ocnc21 107323633 573510858 /nfs/dbraw/zinc/51/08/58/573510858.db2.gz SWISNBBDJBGVFL-SCSAIBSYSA-N 0 0 124.143 0.621 10 0 ACAERN O=C1Cc2scnc2N1 107324212 573511047 /nfs/dbraw/zinc/51/10/47/573511047.db2.gz RXHYOEFDCYJIBF-UHFFFAOYSA-N 0 0 140.167 0.638 10 0 ACAERN Cc1ncn2c1CCC(=O)C2 107324992 573511068 /nfs/dbraw/zinc/51/10/68/573511068.db2.gz XIGXAEBOABBBTK-UHFFFAOYSA-N 0 0 150.181 0.707 10 0 ACAERN COC(=O)[C@@H]1Cc2ccc(N)cc2O1 259482187 573511123 /nfs/dbraw/zinc/51/11/23/573511123.db2.gz RJDOKJSFLLRFRO-VIFPVBQESA-N 0 0 193.202 0.745 10 0 ACAERN NCC(F)(F)[C@]1(O)CCCSC1 257821986 573511172 /nfs/dbraw/zinc/51/11/72/573511172.db2.gz GGEXARBCOPLKQG-LURJTMIESA-N 0 0 197.250 0.839 10 0 ACAERN CN1CCC[C@@H]1Oc1cnn(C)c1 258726535 573511177 /nfs/dbraw/zinc/51/11/77/573511177.db2.gz VPSLNFUUJHYXDD-VIFPVBQESA-N 0 0 181.239 0.851 10 0 ACAERN C[C@@H](CCCO)Nc1ncnc(N)n1 308610800 573511223 /nfs/dbraw/zinc/51/12/23/573511223.db2.gz YFOFRJOZRSMCSE-LURJTMIESA-N 0 0 197.242 0.027 10 0 ACAERN CCCCCN(C)C(=O)C=O 258721273 573511304 /nfs/dbraw/zinc/51/13/04/573511304.db2.gz PPZJGGZXZBPLHN-UHFFFAOYSA-N 0 0 157.213 0.834 10 0 ACAERN CC(=O)COc1cnc(=O)[nH]c1 258718323 573511311 /nfs/dbraw/zinc/51/13/11/573511311.db2.gz VHLFYTGDFMFZIL-UHFFFAOYSA-N 0 0 168.152 0.150 10 0 ACAERN NC(=O)Nc1ccc(CNO)cc1 258050547 573511366 /nfs/dbraw/zinc/51/13/66/573511366.db2.gz RINHHOHZQBTENM-UHFFFAOYSA-N 0 0 181.195 0.656 10 0 ACAERN CCO[C@@H]1C[C@H]1C(=O)OC1COC1 308397175 573511370 /nfs/dbraw/zinc/51/13/70/573511370.db2.gz FAGZWMAVWLNUTG-HTQZYQBOSA-N 0 0 186.207 0.353 10 0 ACAERN O=C(OCc1cnccn1)C1CC1 308397332 573511385 /nfs/dbraw/zinc/51/13/85/573511385.db2.gz FURRFNGQKJRJQS-UHFFFAOYSA-N 0 0 178.191 0.930 10 0 ACAERN CN1CCC[C@H]1Oc1cnn(C)c1 258726518 573511386 /nfs/dbraw/zinc/51/13/86/573511386.db2.gz VPSLNFUUJHYXDD-SECBINFHSA-N 0 0 181.239 0.851 10 0 ACAERN O[C@@H]1CCC[C@@H](n2cncn2)C1 86602947 573511389 /nfs/dbraw/zinc/51/13/89/573511389.db2.gz PDPLMWGHLMQJJI-HTQZYQBOSA-N 0 0 167.212 0.754 10 0 ACAERN C[C@]1(c2ccco2)OC[C@H](CO)O1 258727717 573511407 /nfs/dbraw/zinc/51/14/07/573511407.db2.gz OGXCQISEFWGYDA-CBAPKCEASA-N 0 0 184.191 0.860 10 0 ACAERN CCN(OC)C(=O)c1nn(C)cc1N 308610844 573511469 /nfs/dbraw/zinc/51/14/69/573511469.db2.gz YHVZRKOTIZVBDB-UHFFFAOYSA-N 0 0 198.226 0.026 10 0 ACAERN CC(=O)N1CCN(C(=O)S)CC1 258725544 573511504 /nfs/dbraw/zinc/51/15/04/573511504.db2.gz MBXQCMHFMXVIKT-UHFFFAOYSA-N 0 0 188.252 0.200 10 0 ACAERN Cn1oc(=O)c2ccc(C=O)cc21 257824018 573511516 /nfs/dbraw/zinc/51/15/16/573511516.db2.gz GPMHJKXGVKPOIY-UHFFFAOYSA-N 0 0 177.159 0.944 10 0 ACAERN COCCCc1nsc(N)n1 83438974 573511560 /nfs/dbraw/zinc/51/15/60/573511560.db2.gz MAGOVRHFPGZVHW-UHFFFAOYSA-N 0 0 173.241 0.699 10 0 ACAERN CC[C@@H]1OC[C@H](CCO)O1 258718576 573511943 /nfs/dbraw/zinc/51/19/43/573511943.db2.gz OADAQQKTSUSYBG-NKWVEPMBSA-N 0 0 146.186 0.520 10 0 ACAERN Nc1nc2c(s1)CC(=O)N2 107326409 573511616 /nfs/dbraw/zinc/51/16/16/573511616.db2.gz RMCSOHFPJAQZPQ-UHFFFAOYSA-N 0 0 155.182 0.220 10 0 ACAERN CCn1c(C=O)nnc1OC 107326396 573511647 /nfs/dbraw/zinc/51/16/47/573511647.db2.gz ISYNXVBFEHGPPB-UHFFFAOYSA-N 0 0 155.157 0.119 10 0 ACAERN CNC(=O)n1nc(C)n(C)c1=S 224212156 573511923 /nfs/dbraw/zinc/51/19/23/573511923.db2.gz KPBSGEMUKYKWJG-UHFFFAOYSA-N 0 0 186.240 0.447 10 0 ACAERN C[C@@H]1O[C@H](O)C[C@@]2(C)O[C@@H]12 238422161 573511698 /nfs/dbraw/zinc/51/16/98/573511698.db2.gz KRMXTHIQKAHSNE-ZTYPAOSTSA-N 0 0 144.170 0.271 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)N1CCCC1 238422878 573511719 /nfs/dbraw/zinc/51/17/19/573511719.db2.gz FOMZAFBFMPAQDG-NKWVEPMBSA-N 0 0 155.197 0.396 10 0 ACAERN CC[C@@]1(C)C[C@@H]1C(=O)N[C@@H](C)CO 308396872 573511739 /nfs/dbraw/zinc/51/17/39/573511739.db2.gz DTBACPSIHCXKLQ-XKSSXDPKSA-N 0 0 185.267 0.920 10 0 ACAERN Cc1ccc(NC(=O)C(N)=O)o1 258718738 573511776 /nfs/dbraw/zinc/51/17/76/573511776.db2.gz IUFLIKPDHPKJLB-UHFFFAOYSA-N 0 0 168.152 0.012 10 0 ACAERN CCn1ncnc1[C@H](NN)C1(C)CC1 308602482 573511790 /nfs/dbraw/zinc/51/17/90/573511790.db2.gz VHTVGSOKFURPIT-ZETCQYMHSA-N 0 0 195.270 0.603 10 0 ACAERN CC(C)Cn1nnnc1C=O 107326257 573511804 /nfs/dbraw/zinc/51/18/04/573511804.db2.gz AJVGYNOUVSTFFU-UHFFFAOYSA-N 0 0 154.173 0.142 10 0 ACAERN CCCc1nc2n(n1)CC[C@H](O)C2 258721206 573511931 /nfs/dbraw/zinc/51/19/31/573511931.db2.gz YXLYVMLGGHKLJX-ZETCQYMHSA-N 0 0 181.239 0.538 10 0 ACAERN COCC(=O)CCc1nccn1C 126331358 573511833 /nfs/dbraw/zinc/51/18/33/573511833.db2.gz KPWGZQDDLAKOED-UHFFFAOYSA-N 0 0 182.223 0.568 10 0 ACAERN CN(Cc1cccnc1)C(=O)C=O 258721368 573511862 /nfs/dbraw/zinc/51/18/62/573511862.db2.gz PTENCZNLMYGJHZ-UHFFFAOYSA-N 0 0 178.191 0.239 10 0 ACAERN O[C@@H]1COC[C@@H]1Oc1cncc(F)c1 687951450 573511932 /nfs/dbraw/zinc/51/19/32/573511932.db2.gz ZVSJWSBCKSDKMS-BDAKNGLRSA-N 0 0 199.181 0.359 10 0 ACAERN CC(C)(C)n1nnnc1C=O 107326259 573512355 /nfs/dbraw/zinc/51/23/55/573512355.db2.gz VXMODLISNUYXLD-UHFFFAOYSA-N 0 0 154.173 0.241 10 0 ACAERN C[C@H](O)[C@H]1CC(N(C)C)=NC(=O)N1C 238422964 573513173 /nfs/dbraw/zinc/51/31/73/573513173.db2.gz XQZUZDRILPBEAK-NKWVEPMBSA-N 0 0 199.254 0.151 10 0 ACAERN OCC/C=C(/F)CO 224213211 573512689 /nfs/dbraw/zinc/51/26/89/573512689.db2.gz MJGGPHSPDCOBOB-GORDUTHDSA-N 0 0 120.123 0.215 10 0 ACAERN C[C@@H]1CCC[C@H]2CN(CCO)CC[N@@H+]21 238422622 573512723 /nfs/dbraw/zinc/51/27/23/573512723.db2.gz LNWULEXKRUDZHS-MNOVXSKESA-N 0 0 198.310 0.537 10 0 ACAERN CC(C)[C@H]1CC(=O)N(CCO)O1 257824005 573512752 /nfs/dbraw/zinc/51/27/52/573512752.db2.gz GOOMJZSLXNQYHZ-SSDOTTSWSA-N 0 0 173.212 0.167 10 0 ACAERN CC[C@]1(C)C[C@H]1C(=O)N[C@@H](C)CO 308396869 573512770 /nfs/dbraw/zinc/51/27/70/573512770.db2.gz DTBACPSIHCXKLQ-OYNCUSHFSA-N 0 0 185.267 0.920 10 0 ACAERN COc1ccc(CC[S@@](N)=O)cc1 258050617 573512789 /nfs/dbraw/zinc/51/27/89/573512789.db2.gz KAIPSJCDRAIQRV-ZDUSSCGKSA-N 0 0 199.275 0.860 10 0 ACAERN Cn1ncc2c1CNC(=O)N2 107325431 573512800 /nfs/dbraw/zinc/51/28/00/573512800.db2.gz UKOMWWLODOYZJX-UHFFFAOYSA-N 0 0 152.157 0.055 10 0 ACAERN OCCCc1nc2n(n1)CCCC2 258500175 573512802 /nfs/dbraw/zinc/51/28/02/573512802.db2.gz RGRFUYDBWPDMAH-UHFFFAOYSA-N 0 0 181.239 0.539 10 0 ACAERN C[C@@H]1O[C@H]1C(C)(C)CO 238423058 573512882 /nfs/dbraw/zinc/51/28/82/573512882.db2.gz LACXSKPAPLAOST-NTSWFWBYSA-N 0 0 130.187 0.792 10 0 ACAERN CNC1(c2ccncc2)COC1 258723499 573513195 /nfs/dbraw/zinc/51/31/95/573513195.db2.gz OTZVJDWTFUTGAV-UHFFFAOYSA-N 0 0 164.208 0.527 10 0 ACAERN NCC(F)(F)[C@@]1(O)CCCSC1 257821987 573512913 /nfs/dbraw/zinc/51/29/13/573512913.db2.gz GGEXARBCOPLKQG-ZCFIWIBFSA-N 0 0 197.250 0.839 10 0 ACAERN CC(C)[C@H](C)[C@@H](NN)c1cnn(C)n1 308610484 573512917 /nfs/dbraw/zinc/51/29/17/573512917.db2.gz LZHFOZUUBLNWGT-IONNQARKSA-N 0 0 197.286 0.612 10 0 ACAERN O=Cc1nnnn1C1CCC1 107325459 573512931 /nfs/dbraw/zinc/51/29/31/573512931.db2.gz GOMACRYSTLTYKS-UHFFFAOYSA-N 0 0 152.157 0.211 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](OC)C1 86604914 573512933 /nfs/dbraw/zinc/51/29/33/573512933.db2.gz SJUZQOZKDMFQMC-CBAPKCEASA-N 0 0 187.239 0.618 10 0 ACAERN CCO[C@@H]1CCC[C@@]([NH3+])(C(=O)[O-])C1 86604983 573512941 /nfs/dbraw/zinc/51/29/41/573512941.db2.gz UDJFLWHUNRJUQK-APPZFPTMSA-N 0 0 187.239 0.748 10 0 ACAERN CCOc1nc(C=O)n(C)n1 107326399 573512949 /nfs/dbraw/zinc/51/29/49/573512949.db2.gz ZOVNDZUFINJRSE-UHFFFAOYSA-N 0 0 155.157 0.026 10 0 ACAERN C[C@@H]1CCCC(=O)[C@@]1(O)CO 224215710 573512953 /nfs/dbraw/zinc/51/29/53/573512953.db2.gz BXACONZYZPVGIF-HTRCEHHLSA-N 0 0 158.197 0.099 10 0 ACAERN CC(C)[C@@H](C)[C@H](NN)c1cnn(C)n1 308610482 573512954 /nfs/dbraw/zinc/51/29/54/573512954.db2.gz LZHFOZUUBLNWGT-APPZFPTMSA-N 0 0 197.286 0.612 10 0 ACAERN Clc1cnc2nccn2n1 107326337 573512959 /nfs/dbraw/zinc/51/29/59/573512959.db2.gz QBNQEHIWCBUCTI-UHFFFAOYSA-N 0 0 154.560 0.778 10 0 ACAERN CN(CCCO)C(=O)C=C1CCC1 308397150 573512993 /nfs/dbraw/zinc/51/29/93/573512993.db2.gz DYBALQICSCCRIV-UHFFFAOYSA-N 0 0 183.251 0.938 10 0 ACAERN O=C1CCC[C@@H](n2cncn2)C1 86601609 573513035 /nfs/dbraw/zinc/51/30/35/573513035.db2.gz BWXRNTDFZMNTDY-SSDOTTSWSA-N 0 0 165.196 0.962 10 0 ACAERN C[C@H](O)C(=O)NCc1cc[nH]c1 258720298 573513081 /nfs/dbraw/zinc/51/30/81/573513081.db2.gz GIIFWGVURUBAQP-LURJTMIESA-N 0 0 168.196 0.012 10 0 ACAERN C=C=C1CCCN[C@@H]1C(=O)OC 224219074 573513148 /nfs/dbraw/zinc/51/31/48/573513148.db2.gz ONZNWEOWVVXQEN-QMMMGPOBSA-N 0 0 167.208 0.623 10 0 ACAERN CCOc1nnc(C=O)n1C 107326394 573513327 /nfs/dbraw/zinc/51/33/27/573513327.db2.gz VUELIAUQKNMKLB-UHFFFAOYSA-N 0 0 155.157 0.026 10 0 ACAERN CCCc1nc2n(n1)CC[C@@H](O)C2 258721203 573513353 /nfs/dbraw/zinc/51/33/53/573513353.db2.gz YXLYVMLGGHKLJX-SSDOTTSWSA-N 0 0 181.239 0.538 10 0 ACAERN Cc1nc(NC(C)C)nn1C 107326294 573513366 /nfs/dbraw/zinc/51/33/66/573513366.db2.gz ANVWEIYSJRYOOP-UHFFFAOYSA-N 0 0 154.217 0.944 10 0 ACAERN COC(=O)c1c(C)c[nH]c1N 107326139 573513382 /nfs/dbraw/zinc/51/33/82/573513382.db2.gz BHLRZNWSGWNIKV-UHFFFAOYSA-N 0 0 154.169 0.692 10 0 ACAERN COC(=O)[C@H]1Cc2ccc(N)cc2O1 259482183 573513388 /nfs/dbraw/zinc/51/33/88/573513388.db2.gz RJDOKJSFLLRFRO-SECBINFHSA-N 0 0 193.202 0.745 10 0 ACAERN O=C1CCC[C@H](n2cncn2)C1 86601611 573513406 /nfs/dbraw/zinc/51/34/06/573513406.db2.gz BWXRNTDFZMNTDY-ZETCQYMHSA-N 0 0 165.196 0.962 10 0 ACAERN CC(C)[C@H](C)[C@H](NN)c1cnn(C)n1 308610483 573513731 /nfs/dbraw/zinc/51/37/31/573513731.db2.gz LZHFOZUUBLNWGT-CBAPKCEASA-N 0 0 197.286 0.612 10 0 ACAERN CC(=O)C[C@@H]1C[C@@H](C)OC1=O 238423236 573513572 /nfs/dbraw/zinc/51/35/72/573513572.db2.gz RJQCNHJABHUGPT-RNFRBKRXSA-N 0 0 156.181 0.917 10 0 ACAERN CCO[C@H]1CCC[C@]([NH3+])(C(=O)[O-])C1 86604982 573513575 /nfs/dbraw/zinc/51/35/75/573513575.db2.gz UDJFLWHUNRJUQK-IONNQARKSA-N 0 0 187.239 0.748 10 0 ACAERN COc1c(N)c(C)c[nH]c1=O 238422512 573513637 /nfs/dbraw/zinc/51/36/37/573513637.db2.gz HNTRPNPMOONTLI-UHFFFAOYSA-N 0 0 154.169 0.274 10 0 ACAERN CC(C)Oc1n[nH]c(C=O)n1 107326392 573513650 /nfs/dbraw/zinc/51/36/50/573513650.db2.gz SSVAJQPHDFNLGV-UHFFFAOYSA-N 0 0 155.157 0.404 10 0 ACAERN C[C@H](CCCO)OC=O 238422722 573513668 /nfs/dbraw/zinc/51/36/68/573513668.db2.gz AIIDYJSPYLCBAU-ZCFIWIBFSA-N 0 0 132.159 0.320 10 0 ACAERN CCO[C@H]1C[C@@H]1C(=O)OC1COC1 308397178 573513747 /nfs/dbraw/zinc/51/37/47/573513747.db2.gz FAGZWMAVWLNUTG-YUMQZZPRSA-N 0 0 186.207 0.353 10 0 ACAERN OCC[C@H]1CO[C@H](c2ccncc2)O1 258727217 573513763 /nfs/dbraw/zinc/51/37/63/573513763.db2.gz OGOMDLCQNAUVRQ-UWVGGRQHSA-N 0 0 195.218 0.878 10 0 ACAERN OCC[C@@H]1CO[C@H]([C@H]2CCOC2)O1 258735743 573517013 /nfs/dbraw/zinc/51/70/13/573517013.db2.gz OMFJUJMQUBEQKX-YIZRAAEISA-N 0 0 188.223 0.147 10 0 ACAERN Oc1ccc2c(c1)NC[C@H](O)C2 257822453 573515813 /nfs/dbraw/zinc/51/58/13/573515813.db2.gz DTACVVZPBRHDIC-MRVPVSSYSA-N 0 0 165.192 0.721 10 0 ACAERN C[C@@]12OC[C@@](C)(CCC1=O)O2 238422958 573514892 /nfs/dbraw/zinc/51/48/92/573514892.db2.gz ATRZSEVUANXSCI-SFYZADRCSA-N 0 0 156.181 0.871 10 0 ACAERN OCC[C@H]1CO[C@@H](c2ccncc2)O1 258727254 573514894 /nfs/dbraw/zinc/51/48/94/573514894.db2.gz OGOMDLCQNAUVRQ-VHSXEESVSA-N 0 0 195.218 0.878 10 0 ACAERN CO[C@H](C(=O)c1cn(C)nn1)C(C)C 308604231 573514908 /nfs/dbraw/zinc/51/49/08/573514908.db2.gz GUURSKIYMQCMCK-VIFPVBQESA-N 0 0 197.238 0.669 10 0 ACAERN Cn1cnnc1NC1CCC1 107325686 573514945 /nfs/dbraw/zinc/51/49/45/573514945.db2.gz LUGQLKYZKUCDDF-UHFFFAOYSA-N 0 0 152.201 0.780 10 0 ACAERN CC(C)(O)CNc1ncccc1N 83461482 573516894 /nfs/dbraw/zinc/51/68/94/573516894.db2.gz PPFSIEOVOSFYLD-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN O=CC(=O)NCc1cc(F)ccc1F 258725233 573514955 /nfs/dbraw/zinc/51/49/55/573514955.db2.gz QHQODOYHXLRQLM-UHFFFAOYSA-N 0 0 199.156 0.780 10 0 ACAERN O[C@H]1CCC[C@@H](n2cncn2)C1 86602944 573514956 /nfs/dbraw/zinc/51/49/56/573514956.db2.gz PDPLMWGHLMQJJI-SFYZADRCSA-N 0 0 167.212 0.754 10 0 ACAERN OCCc1ccnc(=S)[nH]1 107326672 573514962 /nfs/dbraw/zinc/51/49/62/573514962.db2.gz SNMCQOMSCGOCSX-UHFFFAOYSA-N 0 0 156.210 0.674 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](OC)C1 86604915 573514987 /nfs/dbraw/zinc/51/49/87/573514987.db2.gz SJUZQOZKDMFQMC-VXNVDRBHSA-N 0 0 187.239 0.618 10 0 ACAERN Cc1ccc(N(C)C(=O)[C@@H](C)O)o1 258727934 573515156 /nfs/dbraw/zinc/51/51/56/573515156.db2.gz GYQBSCQDTURIKF-SSDOTTSWSA-N 0 0 183.207 0.932 10 0 ACAERN COC(=O)C[C@H](O)c1cn(C)nc1C 259485100 573515159 /nfs/dbraw/zinc/51/51/59/573515159.db2.gz ATRZTPIGCSBMQB-QMMMGPOBSA-N 0 0 198.222 0.325 10 0 ACAERN CNC(=O)N(C)CCc1cc[nH]c1 258723513 573515161 /nfs/dbraw/zinc/51/51/61/573515161.db2.gz PZVPOUQHALFJAI-UHFFFAOYSA-N 0 0 181.239 0.828 10 0 ACAERN Cc1ccc(N(C)C(=O)[C@H](C)O)o1 258730389 573515185 /nfs/dbraw/zinc/51/51/85/573515185.db2.gz GYQBSCQDTURIKF-ZETCQYMHSA-N 0 0 183.207 0.932 10 0 ACAERN C[C@H]1CC[C@H](C(=O)N(C)C)[C@@H]1O 238432127 573515203 /nfs/dbraw/zinc/51/52/03/573515203.db2.gz DZTXEAUNPJWRLH-BIIVOSGPSA-N 0 0 171.240 0.482 10 0 ACAERN COc1noc(C(=N)N)c1C 107326362 573515204 /nfs/dbraw/zinc/51/52/04/573515204.db2.gz MAQKPFGBKBVDRG-UHFFFAOYSA-N 0 0 155.157 0.276 10 0 ACAERN Cc1ccc(CN(C)C(=O)CCO)o1 258718507 573515219 /nfs/dbraw/zinc/51/52/19/573515219.db2.gz DIEKIABUZGNMEJ-UHFFFAOYSA-N 0 0 197.234 0.929 10 0 ACAERN CCOc1cc(C=O)ncn1 107325400 573515233 /nfs/dbraw/zinc/51/52/33/573515233.db2.gz JXLCBDSSTOZHKZ-UHFFFAOYSA-N 0 0 152.153 0.688 10 0 ACAERN C[C@@]1(c2ccco2)OC[C@H](CO)O1 258727735 573515246 /nfs/dbraw/zinc/51/52/46/573515246.db2.gz OGXCQISEFWGYDA-IONNQARKSA-N 0 0 184.191 0.860 10 0 ACAERN CCn1[n-]c(C[NH2+]C)cc1=O 107326448 573515247 /nfs/dbraw/zinc/51/52/47/573515247.db2.gz WHRGINZOXUXPEC-UHFFFAOYSA-N 0 0 155.201 0.328 10 0 ACAERN CCCN(C)C(=O)[C@@H](CC)CO 258721477 573515268 /nfs/dbraw/zinc/51/52/68/573515268.db2.gz HZTGNFUZRQSCOA-QMMMGPOBSA-N 0 0 173.256 0.873 10 0 ACAERN C[C@H](O)[C@H]1CC(=O)CS1 238422712 573515286 /nfs/dbraw/zinc/51/52/86/573515286.db2.gz UBFLEQBIYNHDFS-UJURSFKZSA-N 0 0 146.211 0.442 10 0 ACAERN CC(=O)c1ccn2nnnc2c1 107327497 573516907 /nfs/dbraw/zinc/51/69/07/573516907.db2.gz AHEPPTKFVHPOET-UHFFFAOYSA-N 0 0 162.152 0.327 10 0 ACAERN O=Cc1nc(NC2CC2)n[nH]1 107325457 573515320 /nfs/dbraw/zinc/51/53/20/573515320.db2.gz KTNPPFNCRXYHKC-UHFFFAOYSA-N 0 0 152.157 0.192 10 0 ACAERN CNc1nnc(C(C)C)n1C 107326298 573515363 /nfs/dbraw/zinc/51/53/63/573515363.db2.gz UOWUNIXYNSTCKQ-UHFFFAOYSA-N 0 0 154.217 0.980 10 0 ACAERN CCOc1nccc(C=O)n1 107325394 573515388 /nfs/dbraw/zinc/51/53/88/573515388.db2.gz FVHFTEKMMXFUCV-UHFFFAOYSA-N 0 0 152.153 0.688 10 0 ACAERN CC[C@](C)(O)CNc1ncc(N)cn1 83461648 573515395 /nfs/dbraw/zinc/51/53/95/573515395.db2.gz TXQXUPZBEHTUHY-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN Cc1nsc2c1NC(=O)C2 107326274 573515426 /nfs/dbraw/zinc/51/54/26/573515426.db2.gz RSIZMQBHLLUWGA-UHFFFAOYSA-N 0 0 154.194 0.946 10 0 ACAERN C[C@H](O)C1(O)Cc2ccccc2C1 238422671 573515431 /nfs/dbraw/zinc/51/54/31/573515431.db2.gz QAVKZKRDRAZZBF-QMMMGPOBSA-N 0 0 178.231 0.897 10 0 ACAERN Cc1cn2cc(C(N)=O)nc2s1 75303858 573515450 /nfs/dbraw/zinc/51/54/50/573515450.db2.gz HGYYVMYZLTZOAF-UHFFFAOYSA-N 0 0 181.220 0.803 10 0 ACAERN CCc1nc(CC(=O)OC)[nH]c1C 258726773 573515512 /nfs/dbraw/zinc/51/55/12/573515512.db2.gz PCJOBJFLKUQTGD-UHFFFAOYSA-N 0 0 182.223 0.996 10 0 ACAERN C[C@@H](O)/C=C\n1cnc2ncnc-2c1 308603043 573515534 /nfs/dbraw/zinc/51/55/34/573515534.db2.gz VODBKSBNLFOUIX-SKRYNEFJSA-N 0 0 190.206 0.629 10 0 ACAERN O=c1[nH]n(C2CCC2)c2c1CC[NH2+]C2 257822592 573515562 /nfs/dbraw/zinc/51/55/62/573515562.db2.gz GIXZEBDPTVLQCL-UHFFFAOYSA-N 0 0 193.250 0.959 10 0 ACAERN C[C@@H](C1=CCC=C1)[C@H](O)CO 238423199 573515572 /nfs/dbraw/zinc/51/55/72/573515572.db2.gz CRSCYNHLGFMPHG-IONNQARKSA-N 0 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DSEINJUVNIPBFE-ZETCQYMHSA-N 0 0 172.224 0.910 10 0 ACAERN C[C@@H]1N[C@H]2CCCCCN2C1=O 238422839 573515729 /nfs/dbraw/zinc/51/57/29/573515729.db2.gz KRCBYFDIHDPXNR-JGVFFNPUSA-N 0 0 168.240 0.707 10 0 ACAERN CCn1c(C=O)nnc1NC 107326250 573515733 /nfs/dbraw/zinc/51/57/33/573515733.db2.gz PRVRLDGANSZOSA-UHFFFAOYSA-N 0 0 154.173 0.152 10 0 ACAERN CN(C)c1nc(C(=N)N)co1 107326210 573515757 /nfs/dbraw/zinc/51/57/57/573515757.db2.gz AFJXYLSWUKXVAP-UHFFFAOYSA-N 0 0 154.173 0.025 10 0 ACAERN C[C@H](O)[C@H]1CCC(=O)[C@@H]1CCO 238423217 573515762 /nfs/dbraw/zinc/51/57/62/573515762.db2.gz NWBKFDJMZLQXKO-XLPZGREQSA-N 0 0 172.224 0.345 10 0 ACAERN OC/C=C/[C@H](O)[C@@H](O)c1ccccc1 308605028 573515772 /nfs/dbraw/zinc/51/57/72/573515772.db2.gz WERFGHMVXSGDEN-UHDIHKPFSA-N 0 0 194.230 0.629 10 0 ACAERN C[C@H]([NH3+])c1cc(N)ccc1C(=O)[O-] 238422657 573515829 /nfs/dbraw/zinc/51/58/29/573515829.db2.gz PUALYKMSLMWINE-YFKPBYRVSA-N 0 0 180.207 0.987 10 0 ACAERN CC[C@@H]1CC(=O)N(CCCO)O1 257823299 573515838 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C[C@@H]1CCCc2nnc(C=O)n21 107328856 573517293 /nfs/dbraw/zinc/51/72/93/573517293.db2.gz JXDIBJBTWCYMRK-ZCFIWIBFSA-N 0 0 165.196 0.988 10 0 ACAERN CN(C)c1nsc(C=O)n1 107326814 573517351 /nfs/dbraw/zinc/51/73/51/573517351.db2.gz LWNYTXBTJHITTQ-UHFFFAOYSA-N 0 0 157.198 0.417 10 0 ACAERN O=C1CC[C@H](N2CCOCC2)C1 86617803 573517352 /nfs/dbraw/zinc/51/73/52/573517352.db2.gz DSNBEPXJYVCFFU-QMMMGPOBSA-N 0 0 169.224 0.440 10 0 ACAERN C[C@@H](O)C1=CCOCC1 238424498 573517376 /nfs/dbraw/zinc/51/73/76/573517376.db2.gz TUJPPHUCYPJMIA-ZCFIWIBFSA-N 0 0 128.171 0.714 10 0 ACAERN COC(=O)[C@H](N)CC(=O)C(F)(F)F 257822824 573517396 /nfs/dbraw/zinc/51/73/96/573517396.db2.gz DUZYOCSUSNRPSR-GSVOUGTGSA-N 0 0 199.128 0.008 10 0 ACAERN C[C@@H]1CCCn2c(C=O)nnc21 107328844 573517464 /nfs/dbraw/zinc/51/74/64/573517464.db2.gz IUVMJRAADAVCRY-ZCFIWIBFSA-N 0 0 165.196 0.988 10 0 ACAERN C[C@@H]1CCCn2nc(C=O)nc21 107328859 573518283 /nfs/dbraw/zinc/51/82/83/573518283.db2.gz CKRYWYSSSMWNMY-ZCFIWIBFSA-N 0 0 165.196 0.988 10 0 ACAERN NC(=O)c1cn2cc(F)ccc2n1 75303607 573517498 /nfs/dbraw/zinc/51/74/98/573517498.db2.gz NLEDOSPGXRAVSZ-UHFFFAOYSA-N 0 0 179.154 0.572 10 0 ACAERN CC(=O)[C@@H](C)S[C@H]1CC(=O)N1 238423761 573517500 /nfs/dbraw/zinc/51/75/00/573517500.db2.gz AUJRNRFXRPRNHQ-VDTYLAMSSA-N 0 0 173.237 0.543 10 0 ACAERN C[C@@H](O)C1=CCCC[C@@H]1O 238424351 573517507 /nfs/dbraw/zinc/51/75/07/573517507.db2.gz NEILHYBISPTAIA-SVRRBLITSA-N 0 0 142.198 0.838 10 0 ACAERN COC(=O)[C@H]1C[C@H](CC(C)C)N1 257822751 573518284 /nfs/dbraw/zinc/51/82/84/573518284.db2.gz GICRJKBGPMCZHB-JGVFFNPUSA-N 0 0 171.240 0.936 10 0 ACAERN CC(=O)Nc1nc(N)cs1 107326812 573517536 /nfs/dbraw/zinc/51/75/36/573517536.db2.gz XRMGEFVDNWYONG-UHFFFAOYSA-N 0 0 157.198 0.684 10 0 ACAERN Nc1nc(C[NH3+])c(Cl)s1 107328027 573517538 /nfs/dbraw/zinc/51/75/38/573517538.db2.gz KCZSIDJFCGPWAC-UHFFFAOYSA-N 0 0 163.633 0.837 10 0 ACAERN C[C@H]1CCCn2nc(C=O)nc21 107328861 573517545 /nfs/dbraw/zinc/51/75/45/573517545.db2.gz CKRYWYSSSMWNMY-LURJTMIESA-N 0 0 165.196 0.988 10 0 ACAERN [NH3+][C@@H]1CCc2nnn(C3CC3)c21 107328464 573517554 /nfs/dbraw/zinc/51/75/54/573517554.db2.gz UOTADPHITHFKPI-ZCFIWIBFSA-N 0 0 164.212 0.559 10 0 ACAERN NC(=[NH2+])c1cccc2nn[n-]c12 107327249 573517567 /nfs/dbraw/zinc/51/75/67/573517567.db2.gz OOSAANBMBJZCPA-UHFFFAOYSA-N 0 0 161.168 0.242 10 0 ACAERN CC(=O)c1cccn2nncc12 107327208 573517595 /nfs/dbraw/zinc/51/75/95/573517595.db2.gz HUQZSNMAHFAPDJ-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN COc1c(N)cc(CO)cc1N 238424792 573518286 /nfs/dbraw/zinc/51/82/86/573518286.db2.gz PBBKQZOLDOYHIE-UHFFFAOYSA-N 0 0 168.196 0.352 10 0 ACAERN Cc1nc(N(C)C)ncc1C=O 107328777 573517625 /nfs/dbraw/zinc/51/76/25/573517625.db2.gz YOVSTXXLHABQID-UHFFFAOYSA-N 0 0 165.196 0.664 10 0 ACAERN CO[C@H](C)CN1CCC(=O)CC1=O 224236833 573517626 /nfs/dbraw/zinc/51/76/26/573517626.db2.gz YNXGPJVTQOZMIB-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN Cn1ncc2c1C[NH2+][C@H]2C1CC1 107327940 573517633 /nfs/dbraw/zinc/51/76/33/573517633.db2.gz FIEQWHZQLMHPOQ-VIFPVBQESA-N 0 0 163.224 0.974 10 0 ACAERN C[C@@H]([NH3+])c1cc(N)ccc1C(=O)[O-] 238424745 573517642 /nfs/dbraw/zinc/51/76/42/573517642.db2.gz PUALYKMSLMWINE-RXMQYKEDSA-N 0 0 180.207 0.987 10 0 ACAERN Nc1ccccc1[C@H]1NC(=O)CC1=O 257823117 573517658 /nfs/dbraw/zinc/51/76/58/573517658.db2.gz GMDXZIQNXUBKOD-SNVBAGLBSA-N 0 0 190.202 0.399 10 0 ACAERN Cc1csc2nc(C(N)=O)cn12 75303984 573517689 /nfs/dbraw/zinc/51/76/89/573517689.db2.gz QPWWLSMMBKMXLW-UHFFFAOYSA-N 0 0 181.220 0.803 10 0 ACAERN Cc1ccc2nnc(C=O)n2c1 107327240 573517690 /nfs/dbraw/zinc/51/76/90/573517690.db2.gz BJBIFFIESIUOLH-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN C[C@@H]1CCC[C@](NO)(C(N)=O)C1 238424106 573517753 /nfs/dbraw/zinc/51/77/53/573517753.db2.gz FTZXMYHBYPTPNW-HTRCEHHLSA-N 0 0 172.228 0.399 10 0 ACAERN C[C@@H]1NC(=O)CC1(F)F 257822965 573517756 /nfs/dbraw/zinc/51/77/56/573517756.db2.gz FNFGVVYOJGTAJG-VKHMYHEASA-N 0 0 135.113 0.530 10 0 ACAERN C[C@H]1CCn2c(C=O)nnc2C1 107328850 573517760 /nfs/dbraw/zinc/51/77/60/573517760.db2.gz GDLICSAVPKVCDJ-LURJTMIESA-N 0 0 165.196 0.673 10 0 ACAERN CC[C@@](C)(O)CNc1ncc(N)cn1 83461649 573517774 /nfs/dbraw/zinc/51/77/74/573517774.db2.gz TXQXUPZBEHTUHY-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN CC(=O)[C@H]1CCc2ncnn2C1 107328820 573517785 /nfs/dbraw/zinc/51/77/85/573517785.db2.gz XFBNPZOMFOMSOW-ZETCQYMHSA-N 0 0 165.196 0.430 10 0 ACAERN CC(=O)[C@H]1CCCc2cnnn21 107328789 573518292 /nfs/dbraw/zinc/51/82/92/573518292.db2.gz VBDPTMWEENRVNW-MRVPVSSYSA-N 0 0 165.196 0.745 10 0 ACAERN Cc1ccn2nc(C=O)nc2c1 107327222 573517864 /nfs/dbraw/zinc/51/78/64/573517864.db2.gz QRVKTQIOXHIOFU-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN CCc1cnc2ncc(N)cn12 107327677 573517901 /nfs/dbraw/zinc/51/79/01/573517901.db2.gz KCGMGEGKABVVAH-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN CC[C@H]1CC(=O)N(CCCO)O1 257823300 573517968 /nfs/dbraw/zinc/51/79/68/573517968.db2.gz GIVYZSWPLKKNQW-ZETCQYMHSA-N 0 0 173.212 0.311 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@@H](C2CCCC2)CO1 257822818 573518438 /nfs/dbraw/zinc/51/84/38/573518438.db2.gz DURZFLKRPBVQTQ-RKDXNWHRSA-N 0 0 199.250 0.618 10 0 ACAERN Cc1cccc(C2(C(N)=O)COC2)c1 258741213 573517985 /nfs/dbraw/zinc/51/79/85/573517985.db2.gz QEVPLXZNKGBPCA-UHFFFAOYSA-N 0 0 191.230 0.748 10 0 ACAERN C[C@@H]1CCn2c(C=O)nnc2C1 107328848 573517986 /nfs/dbraw/zinc/51/79/86/573517986.db2.gz GDLICSAVPKVCDJ-ZCFIWIBFSA-N 0 0 165.196 0.673 10 0 ACAERN C[C@H](C[NH2+]C1CC1)CC(=O)[O-] 258736072 573517994 /nfs/dbraw/zinc/51/79/94/573517994.db2.gz VOFUBLHRZBMRCL-LURJTMIESA-N 0 0 157.213 0.849 10 0 ACAERN CC(=O)c1cncnc1N(C)C 107328749 573517995 /nfs/dbraw/zinc/51/79/95/573517995.db2.gz GBPLWSWWTIXPFK-UHFFFAOYSA-N 0 0 165.196 0.745 10 0 ACAERN C[C@@](N)(F)C1=CCS(=O)(=O)CC1 257822640 573517998 /nfs/dbraw/zinc/51/79/98/573517998.db2.gz GJZRGQKFZSUMKD-ZETCQYMHSA-N 0 0 193.243 0.376 10 0 ACAERN C[C@@H]1CCCc2nc(C=O)nn21 107328873 573518002 /nfs/dbraw/zinc/51/80/02/573518002.db2.gz ULJCDSHAHQVHQF-ZCFIWIBFSA-N 0 0 165.196 0.988 10 0 ACAERN Cc1cc(N(C)C)nc(C=O)n1 107328780 573518012 /nfs/dbraw/zinc/51/80/12/573518012.db2.gz AOJHKJPEIFZKQT-UHFFFAOYSA-N 0 0 165.196 0.664 10 0 ACAERN CC(=O)[C@H]1CCCn2ncnc21 107328839 573518013 /nfs/dbraw/zinc/51/80/13/573518013.db2.gz BRCWUFVEWKIHAY-SSDOTTSWSA-N 0 0 165.196 0.745 10 0 ACAERN CSCCCN1CN[C@H](C)C1=O 126347044 573518020 /nfs/dbraw/zinc/51/80/20/573518020.db2.gz RAHNAWXULWHLEF-SSDOTTSWSA-N 0 0 188.296 0.517 10 0 ACAERN Cn1ncc2c1C[NH2+][C@@H]2C1CC1 107327942 573518032 /nfs/dbraw/zinc/51/80/32/573518032.db2.gz FIEQWHZQLMHPOQ-SECBINFHSA-N 0 0 163.224 0.974 10 0 ACAERN C[C@@H]1CC(O)C[C@@H](C)C1=O 238424692 573518447 /nfs/dbraw/zinc/51/84/47/573518447.db2.gz WGIUZXJWEHMYCR-PHDIDXHHSA-N 0 0 142.198 0.982 10 0 ACAERN O=C(CCO)Nc1ccncc1 258734940 573518112 /nfs/dbraw/zinc/51/81/12/573518112.db2.gz FICYXFXKFCDQRJ-UHFFFAOYSA-N 0 0 166.180 0.403 10 0 ACAERN CCc1cnc2nc(CO)cn2c1 257822760 573518137 /nfs/dbraw/zinc/51/81/37/573518137.db2.gz GIIOJKUQBKKTIV-UHFFFAOYSA-N 0 0 177.207 0.784 10 0 ACAERN CC(=O)[C@@H]1CCCc2cnnn21 107328787 573518140 /nfs/dbraw/zinc/51/81/40/573518140.db2.gz VBDPTMWEENRVNW-QMMMGPOBSA-N 0 0 165.196 0.745 10 0 ACAERN CC[C@H]([NH2+][C@@H](C)CN(C)C)C(=O)[O-] 130388563 573518141 /nfs/dbraw/zinc/51/81/41/573518141.db2.gz IQNIWOHATQYLLR-YUMQZZPRSA-N 0 0 188.271 0.389 10 0 ACAERN NN[C@H](N)c1ccc(Cl)s1 259484392 573518154 /nfs/dbraw/zinc/51/81/54/573518154.db2.gz PVRYRYXJYHJULZ-YFKPBYRVSA-N 0 0 177.660 0.822 10 0 ACAERN C[C@H](C[C@@H]1CCCO1)ON 259484349 573518192 /nfs/dbraw/zinc/51/81/92/573518192.db2.gz OXGGEIAHWHJMCH-RQJHMYQMSA-N 0 0 145.202 0.834 10 0 ACAERN COC(=O)c1nccc2c1CNC2 238423745 573518168 /nfs/dbraw/zinc/51/81/68/573518168.db2.gz CBOIICOLSVBCGE-UHFFFAOYSA-N 0 0 178.191 0.471 10 0 ACAERN OC/C=C/[C@H](O)[C@H](O)c1ccccc1 308605024 573518179 /nfs/dbraw/zinc/51/81/79/573518179.db2.gz WERFGHMVXSGDEN-NAJRYUOPSA-N 0 0 194.230 0.629 10 0 ACAERN C[C@@H]([NH3+])c1cc(N)cc(C(=O)[O-])c1 238424629 573518333 /nfs/dbraw/zinc/51/83/33/573518333.db2.gz NYAFQZJPPDGESP-RXMQYKEDSA-N 0 0 180.207 0.987 10 0 ACAERN C[C@H](O)[C@H](F)[C@H]1CCS(=O)(=O)C1 257822600 573518365 /nfs/dbraw/zinc/51/83/65/573518365.db2.gz GJDYTPIKOGGQFN-ACZMJKKPSA-N 0 0 196.243 0.140 10 0 ACAERN [NH3+][C@H]1CCc2nnn(C3CC3)c21 107328462 573518428 /nfs/dbraw/zinc/51/84/28/573518428.db2.gz UOTADPHITHFKPI-LURJTMIESA-N 0 0 164.212 0.559 10 0 ACAERN CC(=O)c1cccc2nncn12 107327234 573518396 /nfs/dbraw/zinc/51/83/96/573518396.db2.gz VBUSYRSSGOEPNO-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN COCCCNc1cc(C(N)=O)co1 308604629 573518418 /nfs/dbraw/zinc/51/84/18/573518418.db2.gz PFCIIVGHKMIWLV-UHFFFAOYSA-N 0 0 198.222 0.827 10 0 ACAERN C[C@@H]1C[C@@H](CO)OCO1 238425681 573525807 /nfs/dbraw/zinc/52/58/07/573525807.db2.gz ZVSXZWFDOJXAAG-RITPCOANSA-N 0 0 132.159 0.130 10 0 ACAERN OCCCc1nnc2cc(F)ccn12 257823148 573518453 /nfs/dbraw/zinc/51/84/53/573518453.db2.gz GNGIXZZGUURDSP-UHFFFAOYSA-N 0 0 195.197 0.793 10 0 ACAERN CC(=O)[C@@H]1CCn2nncc2C1 107328798 573518483 /nfs/dbraw/zinc/51/84/83/573518483.db2.gz HOKFRJGRPRPBKH-SSDOTTSWSA-N 0 0 165.196 0.430 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@H](C2CCCC2)CO1 257822816 573518485 /nfs/dbraw/zinc/51/84/85/573518485.db2.gz DURZFLKRPBVQTQ-DTWKUNHWSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@H](O)CC(=O)C(C)(C)O 238424790 573518498 /nfs/dbraw/zinc/51/84/98/573518498.db2.gz LBKQQCZIKPDBHJ-YFKPBYRVSA-N 0 0 146.186 0.097 10 0 ACAERN Nc1ncc2c(n1)[C@H]([NH3+])CCC2 107328450 573518573 /nfs/dbraw/zinc/51/85/73/573518573.db2.gz KLLKXDKYAVOBML-ZCFIWIBFSA-N 0 0 164.212 0.395 10 0 ACAERN O=C([O-])c1cnc(C[C@@H]2CCC[NH2+]2)o1 257823121 573518582 /nfs/dbraw/zinc/51/85/82/573518582.db2.gz GMJMTSSSZMEWFS-LURJTMIESA-N 0 0 196.206 0.667 10 0 ACAERN C/C=C\[C@H]1[C@@H]2CCC(=O)N2CC[C@H]1O 308604531 573518604 /nfs/dbraw/zinc/51/86/04/573518604.db2.gz VZVIHZUYYARDJL-HSUFTEPSSA-N 0 0 195.262 0.934 10 0 ACAERN Cc1nc(C=O)cc(N(C)C)n1 107328782 573518614 /nfs/dbraw/zinc/51/86/14/573518614.db2.gz YWBNDPYWSZMODL-UHFFFAOYSA-N 0 0 165.196 0.664 10 0 ACAERN CC(=O)c1nc2ccccn2n1 107327224 573518625 /nfs/dbraw/zinc/51/86/25/573518625.db2.gz VAXXVEFILBGAIQ-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN Nc1ncc2c(n1)C(=O)CCC2 107327839 573518636 /nfs/dbraw/zinc/51/86/36/573518636.db2.gz MJRMFXJQGTYRBU-UHFFFAOYSA-N 0 0 163.180 0.578 10 0 ACAERN O=Cc1coc(CCCO)n1 258051574 573528576 /nfs/dbraw/zinc/52/85/76/573528576.db2.gz PATSJEOWVBKHEF-UHFFFAOYSA-N 0 0 155.153 0.412 10 0 ACAERN OCC[C@@H]1CO[C@H]([C@@H]2CCOC2)O1 258735736 573521354 /nfs/dbraw/zinc/52/13/54/573521354.db2.gz OMFJUJMQUBEQKX-HLTSFMKQSA-N 0 0 188.223 0.147 10 0 ACAERN CC[C@@H]([NH2+][C@@H](C)CN(C)C)C(=O)[O-] 130388753 573520069 /nfs/dbraw/zinc/52/00/69/573520069.db2.gz IQNIWOHATQYLLR-JGVFFNPUSA-N 0 0 188.271 0.389 10 0 ACAERN O=CC(=O)NCC1CCCCC1 258733038 573520073 /nfs/dbraw/zinc/52/00/73/573520073.db2.gz RHWUXKOJZTVXOU-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN CC(C)(CNC(N)=O)c1ccc[nH]1 258731357 573520415 /nfs/dbraw/zinc/52/04/15/573520415.db2.gz RBKYRQMASGPURS-UHFFFAOYSA-N 0 0 181.239 0.961 10 0 ACAERN [NH3+]Cc1ncc2cccc(F)n12 107328597 573520427 /nfs/dbraw/zinc/52/04/27/573520427.db2.gz DKTYEFAXZUKDOW-UHFFFAOYSA-N 0 0 165.171 0.932 10 0 ACAERN COc1c(N)cc(CO)c(N)c1OC 238424740 573520447 /nfs/dbraw/zinc/52/04/47/573520447.db2.gz VZPMELJIDWGPQP-UHFFFAOYSA-N 0 0 198.222 0.361 10 0 ACAERN CC(=O)[C@H]1CCCc2ncnn21 107328810 573520459 /nfs/dbraw/zinc/52/04/59/573520459.db2.gz YIDVPJKBTAAYGD-SSDOTTSWSA-N 0 0 165.196 0.745 10 0 ACAERN COc1nc(N)nc2cc[nH]c12 107328120 573520466 /nfs/dbraw/zinc/52/04/66/573520466.db2.gz BSTOQNNSLGLCAJ-UHFFFAOYSA-N 0 0 164.168 0.549 10 0 ACAERN C[NH2+][C@@H]1CCc2cnc(C)nc21 107328011 573519842 /nfs/dbraw/zinc/51/98/42/573519842.db2.gz RDKKWRAGJYLMAZ-MRVPVSSYSA-N 0 0 163.224 0.992 10 0 ACAERN COC(=O)CN(C)[C@@H](C)c1c[nH]cn1 259484862 573519873 /nfs/dbraw/zinc/51/98/73/573519873.db2.gz AQKDEAFPUMLOOI-ZETCQYMHSA-N 0 0 197.238 0.576 10 0 ACAERN CN(C(=O)CCO)c1cccnc1 258734927 573519880 /nfs/dbraw/zinc/51/98/80/573519880.db2.gz FHBVMVOJRHGIOD-UHFFFAOYSA-N 0 0 180.207 0.427 10 0 ACAERN Cc1nc2cc(O)cnc2n1C 107327835 573519892 /nfs/dbraw/zinc/51/98/92/573519892.db2.gz GYSLNWNHRGEGDR-UHFFFAOYSA-N 0 0 163.180 0.982 10 0 ACAERN CCN(CC)C(=O)c1cnoc1N 257822689 573519921 /nfs/dbraw/zinc/51/99/21/573519921.db2.gz GEIPBEIYWYZTOV-UHFFFAOYSA-N 0 0 183.211 0.739 10 0 ACAERN CC(=O)c1cccn2cnnc12 107327228 573519928 /nfs/dbraw/zinc/51/99/28/573519928.db2.gz DTZZHKPNVCZYFF-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN CCc1nc2n(n1)CCC[C@H]2CO 258731405 573519937 /nfs/dbraw/zinc/51/99/37/573519937.db2.gz ZDCXDGZUGJSNAX-ZETCQYMHSA-N 0 0 181.239 0.710 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1nnc(CN)o1 235614892 573519970 /nfs/dbraw/zinc/51/99/70/573519970.db2.gz MRYXBRLHRZXTPU-PHDIDXHHSA-N 0 0 198.226 0.118 10 0 ACAERN C[C@@H](CO)N(C)c1nccs1 124554839 573520009 /nfs/dbraw/zinc/52/00/09/573520009.db2.gz WTMDQGXVMLJJDA-LURJTMIESA-N 0 0 172.253 0.960 10 0 ACAERN CC1=C(C)C(=O)N(CC(C)(C)O)C1=O 83468117 573520014 /nfs/dbraw/zinc/52/00/14/573520014.db2.gz LKDCTAAWPXSTFT-UHFFFAOYSA-N 0 0 197.234 0.463 10 0 ACAERN C[C@H](O)[C@H]1CCCCN1N=O 238423977 573520037 /nfs/dbraw/zinc/52/00/37/573520037.db2.gz BDPKZHMMABXIPL-NKWVEPMBSA-N 0 0 158.201 0.903 10 0 ACAERN CC(=O)c1ccc2nncn2c1 107327232 573520085 /nfs/dbraw/zinc/52/00/85/573520085.db2.gz FKVMJCCIHZZUCX-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN C[C@@H](C[C@H]1CCCO1)ON 259484347 573520115 /nfs/dbraw/zinc/52/01/15/573520115.db2.gz OXGGEIAHWHJMCH-NKWVEPMBSA-N 0 0 145.202 0.834 10 0 ACAERN CC[C@@](C)(O)Cn1cnnc1 83468165 573520407 /nfs/dbraw/zinc/52/04/07/573520407.db2.gz MDUNLKZWLLZWDA-SSDOTTSWSA-N 0 0 155.201 0.439 10 0 ACAERN CC(=O)c1cccn2ncnc12 107327217 573520188 /nfs/dbraw/zinc/52/01/88/573520188.db2.gz OBNLBOANDCKZBJ-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN Cc1cc2n(C)c(=O)ccn2c1 107327562 573520195 /nfs/dbraw/zinc/52/01/95/573520195.db2.gz MCOGQNCQUPNFMJ-UHFFFAOYSA-N 0 0 162.192 0.946 10 0 ACAERN CC(C)c1cc(C(N)=[NH2+])ncn1 107328428 573520242 /nfs/dbraw/zinc/52/02/42/573520242.db2.gz YQRIJEJEZATJON-UHFFFAOYSA-N 0 0 164.212 0.884 10 0 ACAERN Cc1ccn2c(C=O)nnc2c1 107327238 573520316 /nfs/dbraw/zinc/52/03/16/573520316.db2.gz YWELXLWCYVOIFK-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN O=C1CC[C@@H](N2CCOCC2)C1 86617802 573520347 /nfs/dbraw/zinc/52/03/47/573520347.db2.gz DSNBEPXJYVCFFU-MRVPVSSYSA-N 0 0 169.224 0.440 10 0 ACAERN C[C@H](O)[C@H]1CCCCNC1=O 238424001 573520365 /nfs/dbraw/zinc/52/03/65/573520365.db2.gz QSVHXDCJASEGPW-NKWVEPMBSA-N 0 0 157.213 0.284 10 0 ACAERN COC(=O)c1cnn2c1CCCC2=O 259613959 573520412 /nfs/dbraw/zinc/52/04/12/573520412.db2.gz FBYJJYGKFPPRQV-UHFFFAOYSA-N 0 0 194.190 0.646 10 0 ACAERN COc1c(O)ccc(O)c1N 238423603 573520387 /nfs/dbraw/zinc/52/03/87/573520387.db2.gz MFPGVTGQACBEPO-UHFFFAOYSA-N 0 0 155.153 0.689 10 0 ACAERN COC(=O)[C@@H]1C[C@H](CC(C)C)N1 257822753 573520483 /nfs/dbraw/zinc/52/04/83/573520483.db2.gz GICRJKBGPMCZHB-YUMQZZPRSA-N 0 0 171.240 0.936 10 0 ACAERN O=C1CCc2nnn(C3CC3)c21 107327842 573520491 /nfs/dbraw/zinc/52/04/91/573520491.db2.gz FUOUZBNFTYRPHU-UHFFFAOYSA-N 0 0 163.180 0.742 10 0 ACAERN O=C([O-])[C@@]1(C2CCCC2)COCC[NH2+]1 257822820 573520495 /nfs/dbraw/zinc/52/04/95/573520495.db2.gz DUWLOVLMSVNQCG-JTQLQIEISA-N 0 0 199.250 0.620 10 0 ACAERN CCc1nc2n(n1)CCC[C@@H]2CO 258731402 573520496 /nfs/dbraw/zinc/52/04/96/573520496.db2.gz ZDCXDGZUGJSNAX-SSDOTTSWSA-N 0 0 181.239 0.710 10 0 ACAERN CC(=O)c1cc(N(C)C)ncn1 107328743 573520502 /nfs/dbraw/zinc/52/05/02/573520502.db2.gz OUFBDNJHLGKKLK-UHFFFAOYSA-N 0 0 165.196 0.745 10 0 ACAERN CC(=O)[C@@H](C)S[C@@H]1CC(=O)N1 238423703 573520504 /nfs/dbraw/zinc/52/05/04/573520504.db2.gz AUJRNRFXRPRNHQ-IYSWYEEDSA-N 0 0 173.237 0.543 10 0 ACAERN CNCc1nnn(C2CCCC2)n1 258733312 573520551 /nfs/dbraw/zinc/52/05/51/573520551.db2.gz ZAZGTICVSIHIPH-UHFFFAOYSA-N 0 0 181.243 0.508 10 0 ACAERN CC(=O)c1cnc2nccnn12 107327470 573520601 /nfs/dbraw/zinc/52/06/01/573520601.db2.gz ZGSFBLCILNWTEB-UHFFFAOYSA-N 0 0 162.152 0.327 10 0 ACAERN CC[C@H]([NH2+][C@H](C)CN(C)C)C(=O)[O-] 130388936 573520622 /nfs/dbraw/zinc/52/06/22/573520622.db2.gz IQNIWOHATQYLLR-SFYZADRCSA-N 0 0 188.271 0.389 10 0 ACAERN COCCO[C@H]1CCC(=O)C1 86619332 573520632 /nfs/dbraw/zinc/52/06/32/573520632.db2.gz LXZSLOZOMYMZPS-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN Cc1cccn2c(C=O)nnc12 107327236 573520647 /nfs/dbraw/zinc/52/06/47/573520647.db2.gz MNBPKCRPWIEHRO-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN CN[C@H](N)c1ccncc1 259487747 573520651 /nfs/dbraw/zinc/52/06/51/573520651.db2.gz QBKOTAGFEOYJQC-ZETCQYMHSA-N 0 0 137.186 0.258 10 0 ACAERN CC(=O)[C@@H]1CCCc2ncnn21 107328807 573520655 /nfs/dbraw/zinc/52/06/55/573520655.db2.gz YIDVPJKBTAAYGD-ZETCQYMHSA-N 0 0 165.196 0.745 10 0 ACAERN C[C@@H]1CCc2nnc(C=O)n2C1 107328852 573520673 /nfs/dbraw/zinc/52/06/73/573520673.db2.gz AKBNQYHCXXQHPM-ZCFIWIBFSA-N 0 0 165.196 0.673 10 0 ACAERN Cc1cccn2nc(C=O)nc12 107327227 573520682 /nfs/dbraw/zinc/52/06/82/573520682.db2.gz VRUXVTPRJZEWQF-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN N#CNc1cc(NC2CC2)ncn1 258736190 573520705 /nfs/dbraw/zinc/52/07/05/573520705.db2.gz VRICIGLDDSZFFW-UHFFFAOYSA-N 0 0 175.195 0.944 10 0 ACAERN C[C@H]1CCC[C@](O)(CNC=O)C1 83470326 573520754 /nfs/dbraw/zinc/52/07/54/573520754.db2.gz CWYKDYGCTJZMFG-DTWKUNHWSA-N 0 0 171.240 0.674 10 0 ACAERN CCC(O)(CC)CN1C(=O)C=CC1=O 83468181 573520797 /nfs/dbraw/zinc/52/07/97/573520797.db2.gz QPOFPMOUYAFIHD-UHFFFAOYSA-N 0 0 197.234 0.463 10 0 ACAERN C[C@H]1CCn2nc(C=O)nc2C1 107328866 573520799 /nfs/dbraw/zinc/52/07/99/573520799.db2.gz WMHLSPNNWARGRJ-LURJTMIESA-N 0 0 165.196 0.673 10 0 ACAERN [NH3+][C@@H]1CCc2c1nnn2C1CC1 107328468 573521399 /nfs/dbraw/zinc/52/13/99/573521399.db2.gz PXEZGABVQKQUFD-ZCFIWIBFSA-N 0 0 164.212 0.559 10 0 ACAERN CC(=O)Nc1nnc(Cl)o1 107327441 573520822 /nfs/dbraw/zinc/52/08/22/573520822.db2.gz BMSOUBGNGJNPPW-UHFFFAOYSA-N 0 0 161.548 0.681 10 0 ACAERN Nc1cc([C@H]2CCCOC2)n[nH]c1=O 259489429 573520826 /nfs/dbraw/zinc/52/08/26/573520826.db2.gz PUIDMCPQSQNSFB-LURJTMIESA-N 0 0 195.222 0.658 10 0 ACAERN CC(=O)[C@@H]1CCCn2ncnc21 107328837 573520830 /nfs/dbraw/zinc/52/08/30/573520830.db2.gz BRCWUFVEWKIHAY-ZETCQYMHSA-N 0 0 165.196 0.745 10 0 ACAERN C[C@H](O)[C@H]1C[NH2+]CC[C@@H]1CC(=O)[O-] 238424708 573520834 /nfs/dbraw/zinc/52/08/34/573520834.db2.gz YZFMZYTXEBAWPK-XLPZGREQSA-N 0 0 187.239 0.068 10 0 ACAERN Cc1cccc2nc(C=O)nn12 107327218 573520844 /nfs/dbraw/zinc/52/08/44/573520844.db2.gz DVLNDEDFZUSJCE-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN C[C@@H]1O[C@]12CCCC2=O 238424393 573520850 /nfs/dbraw/zinc/52/08/50/573520850.db2.gz GDBJXZJZCDOWDF-CAHLUQPWSA-N 0 0 126.155 0.897 10 0 ACAERN CC(=O)c1ccn2ncnc2c1 107327215 573520854 /nfs/dbraw/zinc/52/08/54/573520854.db2.gz UMSXFGGLEJPZLA-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN C[C@H]1CCc2nnc(C=O)n2C1 107328854 573520879 /nfs/dbraw/zinc/52/08/79/573520879.db2.gz AKBNQYHCXXQHPM-LURJTMIESA-N 0 0 165.196 0.673 10 0 ACAERN CC[C@](C)(O)CN1C(=O)C=C(C)C1=O 83468124 573520922 /nfs/dbraw/zinc/52/09/22/573520922.db2.gz PTHZKRWJIAOVDT-JTQLQIEISA-N 0 0 197.234 0.463 10 0 ACAERN C[C@@H]1CNC(=O)S1 75329599 573520929 /nfs/dbraw/zinc/52/09/29/573520929.db2.gz DCIQLFGNYQYEAV-GSVOUGTGSA-N 0 0 117.173 0.831 10 0 ACAERN Clc1nc2n(n1)CCNC2 107326948 573520963 /nfs/dbraw/zinc/52/09/63/573520963.db2.gz DWFIUFBYNVBPQC-UHFFFAOYSA-N 0 0 158.592 0.035 10 0 ACAERN CC(=O)c1cn2ccnnc2n1 107327461 573520972 /nfs/dbraw/zinc/52/09/72/573520972.db2.gz CNPDLOVGBGZNQQ-UHFFFAOYSA-N 0 0 162.152 0.327 10 0 ACAERN Nc1nc2ccncc2c(=O)[nH]1 107327492 573520991 /nfs/dbraw/zinc/52/09/91/573520991.db2.gz XWDCAHQTVQOUHM-UHFFFAOYSA-N 0 0 162.152 0.313 10 0 ACAERN C[C@@H](O)C1C(=O)CC(C)(C)CC1=O 238424754 573521016 /nfs/dbraw/zinc/52/10/16/573521016.db2.gz VBQUVCZQNZMSJB-ZCFIWIBFSA-N 0 0 184.235 0.942 10 0 ACAERN O=C1CO[C@H](Cc2ccco2)CN1 258734826 573521035 /nfs/dbraw/zinc/52/10/35/573521035.db2.gz ZEPYFRYCMBITRL-MRVPVSSYSA-N 0 0 181.191 0.337 10 0 ACAERN CC[C@](C)(O)CNC#N 83465717 573521054 /nfs/dbraw/zinc/52/10/54/573521054.db2.gz OCTMOLLNXUAXCT-LURJTMIESA-N 0 0 128.175 0.218 10 0 ACAERN C[C@@H]1CCC[C@@](O)(CNC=O)C1 83470328 573521065 /nfs/dbraw/zinc/52/10/65/573521065.db2.gz CWYKDYGCTJZMFG-BDAKNGLRSA-N 0 0 171.240 0.674 10 0 ACAERN CC(C)Oc1nsc(N)n1 107326958 573521095 /nfs/dbraw/zinc/52/10/95/573521095.db2.gz GJYIOVUGPDUTEP-UHFFFAOYSA-N 0 0 159.214 0.908 10 0 ACAERN Cc1cccc2nnc(C=O)n12 107327243 573521142 /nfs/dbraw/zinc/52/11/42/573521142.db2.gz ZTQMMEJXDMZTCO-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN COC(=O)c1nn(C2CC2)c(N)c1C 257823657 573521158 /nfs/dbraw/zinc/52/11/58/573521158.db2.gz GOOPXQVBSIZNEY-UHFFFAOYSA-N 0 0 195.222 0.895 10 0 ACAERN C[C@@]12CCC(=O)[C@]1(C)O2 238424006 573521165 /nfs/dbraw/zinc/52/11/65/573521165.db2.gz YQKSEFIVBHQPDC-RQJHMYQMSA-N 0 0 126.155 0.897 10 0 ACAERN C[C@H](O)[C@H]1CCCCOC1=O 238424036 573521185 /nfs/dbraw/zinc/52/11/85/573521185.db2.gz GYHRDUQYTHMRJW-NKWVEPMBSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@@H](CON)C(C)(C)C 257823325 573521203 /nfs/dbraw/zinc/52/12/03/573521203.db2.gz GJUQEYSFXJVEMF-ZCFIWIBFSA-N 0 0 175.228 0.712 10 0 ACAERN COc1nc(C)nc2c[nH]nc12 107328129 573521206 /nfs/dbraw/zinc/52/12/06/573521206.db2.gz FCRCOBWGOOLZBT-UHFFFAOYSA-N 0 0 164.168 0.670 10 0 ACAERN O=C1CN[C@@H](c2ccc(O)cc2)C1 258733425 573521209 /nfs/dbraw/zinc/52/12/09/573521209.db2.gz BVHODLXGZWPMND-SNVBAGLBSA-N 0 0 177.203 0.996 10 0 ACAERN C[C@@H]1CCC[C@](O)(C[C@@H](O)CO)C1 238424249 573521222 /nfs/dbraw/zinc/52/12/22/573521222.db2.gz KWWCYVHVFCADGG-OPRDCNLKSA-N 0 0 188.267 0.671 10 0 ACAERN CC(=O)c1ccc2ncnn2c1 107327213 573521383 /nfs/dbraw/zinc/52/13/83/573521383.db2.gz FKXXOPQZJXHSFD-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN Cn1c2c(cc(N)c1=O)CCOCC2 257826833 573521264 /nfs/dbraw/zinc/52/12/64/573521264.db2.gz HSFKAPHNRZPDIM-UHFFFAOYSA-N 0 0 194.234 0.083 10 0 ACAERN CC(=O)[C@@H]1CCn2ncnc2C1 107328828 573521314 /nfs/dbraw/zinc/52/13/14/573521314.db2.gz GUZYTNJGGCOYJH-SSDOTTSWSA-N 0 0 165.196 0.430 10 0 ACAERN COC(=O)[C@@H]1NCc2sc(C)nc21 259487111 573521319 /nfs/dbraw/zinc/52/13/19/573521319.db2.gz AYDXOGXULRRYFA-SSDOTTSWSA-N 0 0 198.247 0.769 10 0 ACAERN NC(=[NH2+])c1cn(C2CCC2)cn1 107328441 573521325 /nfs/dbraw/zinc/52/13/25/573521325.db2.gz YRUBFWFSHPNHDM-UHFFFAOYSA-N 0 0 164.212 0.892 10 0 ACAERN C[C@@H](C(N)=O)[C@H](O)c1ccco1 238424103 573521339 /nfs/dbraw/zinc/52/13/39/573521339.db2.gz FDFQOKZFWSLZKE-VDTYLAMSSA-N 0 0 169.180 0.434 10 0 ACAERN CC(=O)CNc1cc(N(C)C)ncn1 258746396 573523371 /nfs/dbraw/zinc/52/33/71/573523371.db2.gz WRVMKSFFJSHUPK-UHFFFAOYSA-N 0 0 194.238 0.544 10 0 ACAERN CC(C)(O)CN1C(=O)CCN1C1CC1 257826933 573522262 /nfs/dbraw/zinc/52/22/62/573522262.db2.gz FYXMNSHYRMMKNX-UHFFFAOYSA-N 0 0 198.266 0.369 10 0 ACAERN CN(CCc1cccnc1)C(=O)CO 258747843 573523379 /nfs/dbraw/zinc/52/33/79/573523379.db2.gz GBWYWISJWHVDCF-UHFFFAOYSA-N 0 0 194.234 0.075 10 0 ACAERN CC(=O)C1(c2ccccn2)COC1 258753102 573523386 /nfs/dbraw/zinc/52/33/86/573523386.db2.gz RMZYQERUPPDVNO-UHFFFAOYSA-N 0 0 177.203 0.939 10 0 ACAERN OCCc1nc2c(Cl)cccn2n1 258057708 573523399 /nfs/dbraw/zinc/52/33/99/573523399.db2.gz UISMNLLAECRQGQ-UHFFFAOYSA-N 0 0 197.625 0.918 10 0 ACAERN CC[C@](C)(O)CNC(=O)OC 83467782 573523411 /nfs/dbraw/zinc/52/34/11/573523411.db2.gz GTHVGKPAVOJEBU-ZETCQYMHSA-N 0 0 161.201 0.503 10 0 ACAERN C[C@@H]1CCC[C@](O)(CNC=O)C1 83470324 573523426 /nfs/dbraw/zinc/52/34/26/573523426.db2.gz CWYKDYGCTJZMFG-RKDXNWHRSA-N 0 0 171.240 0.674 10 0 ACAERN CC(=O)N1CCC[C@@H]1[C@@H](C)C(N)=O 238425342 573523115 /nfs/dbraw/zinc/52/31/15/573523115.db2.gz HFXMYNMUJYECDN-HTRCEHHLSA-N 0 0 184.239 0.119 10 0 ACAERN COc1c(N)ccc2c1COC2=O 238425467 573523123 /nfs/dbraw/zinc/52/31/23/573523123.db2.gz CUIJUGGOGBZNNC-UHFFFAOYSA-N 0 0 179.175 0.948 10 0 ACAERN CC[NH2+]Cc1cnc(C(=O)[O-])o1 258057443 573523138 /nfs/dbraw/zinc/52/31/38/573523138.db2.gz FZSZFTWDUMPREF-UHFFFAOYSA-N 0 0 170.168 0.482 10 0 ACAERN CC[C@H](OC)[C@@H](O)c1ncnn1CC 308611903 573523164 /nfs/dbraw/zinc/52/31/64/573523164.db2.gz YSRUVBVUXAHAKX-JGVFFNPUSA-N 0 0 199.254 0.756 10 0 ACAERN C[C@@H]1CCCc2c1nn(C(N)=O)c2N 238426163 573523213 /nfs/dbraw/zinc/52/32/13/573523213.db2.gz HKPIQMOJDXFGRV-RXMQYKEDSA-N 0 0 194.238 0.832 10 0 ACAERN C[C@H]1CCCc2nc(C=O)nn21 107328874 573523228 /nfs/dbraw/zinc/52/32/28/573523228.db2.gz ULJCDSHAHQVHQF-LURJTMIESA-N 0 0 165.196 0.988 10 0 ACAERN CC1CCC(O)(CNC#N)CC1 83469172 573523257 /nfs/dbraw/zinc/52/32/57/573523257.db2.gz PLQKKIVMYLEQBX-UHFFFAOYSA-N 0 0 168.240 0.998 10 0 ACAERN CCCC1(C2(CO)COC2)COC1 258744127 573523272 /nfs/dbraw/zinc/52/32/72/573523272.db2.gz QNCUJXVZWFBOJM-UHFFFAOYSA-N 0 0 186.251 0.812 10 0 ACAERN CN1C(=O)NC[C@@H]1c1ccccc1N 257827085 573523279 /nfs/dbraw/zinc/52/32/79/573523279.db2.gz HTXDOWBOQJMBSN-SECBINFHSA-N 0 0 191.234 0.965 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)C[C@@H]2[C@H](C)O 238425833 573523305 /nfs/dbraw/zinc/52/33/05/573523305.db2.gz QLQBEQFUHDEPJN-NKWVEPMBSA-N 0 0 179.219 0.704 10 0 ACAERN OCC[C@H]1CO[C@H](c2cccnc2)O1 258746029 573523321 /nfs/dbraw/zinc/52/33/21/573523321.db2.gz OWDDHHYYXLTDSP-UWVGGRQHSA-N 0 0 195.218 0.878 10 0 ACAERN CC[C@](C)(O)CN1C(=O)CCCC1=O 83468128 573523328 /nfs/dbraw/zinc/52/33/28/573523328.db2.gz HBQYNQJZHZDTQB-JTQLQIEISA-N 0 0 199.250 0.687 10 0 ACAERN OC[C@@H](c1cc[nH]c1)N1CCOCC1 259489839 573523368 /nfs/dbraw/zinc/52/33/68/573523368.db2.gz YUUFTLWMCJLDSR-JTQLQIEISA-N 0 0 196.250 0.380 10 0 ACAERN Cc1ccc(N(C)C(=O)C=O)o1 258752834 573523356 /nfs/dbraw/zinc/52/33/56/573523356.db2.gz USOXQELYVULXQT-UHFFFAOYSA-N 0 0 167.164 0.750 10 0 ACAERN O=C1C=CC(=O)N1CC1(O)CCCC1 83468205 573523357 /nfs/dbraw/zinc/52/33/57/573523357.db2.gz VLZCYSMZAICMDS-UHFFFAOYSA-N 0 0 195.218 0.217 10 0 ACAERN COC(=O)c1ncccc1NCCO 308611890 573526144 /nfs/dbraw/zinc/52/61/44/573526144.db2.gz QYAWXMUFEHHXLF-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN C[C@@H]1SC(C)(C)[NH2+][C@H]1C(=O)[O-] 238425565 573526147 /nfs/dbraw/zinc/52/61/47/573526147.db2.gz DJCKULSQWCYDCN-CRCLSJGQSA-N 0 0 175.253 0.901 10 0 ACAERN C[C@@H]1CC([C@@H](C)CO)=NO1 238425337 573525996 /nfs/dbraw/zinc/52/59/96/573525996.db2.gz CUNWKWBAGVOAAA-NTSWFWBYSA-N 0 0 143.186 0.780 10 0 ACAERN COc1cccc(C(=O)CCO)c1N 257823661 573526002 /nfs/dbraw/zinc/52/60/02/573526002.db2.gz GOSGSEBHGDKZAX-UHFFFAOYSA-N 0 0 195.218 0.843 10 0 ACAERN O=Cc1nnnn1C1CCCC1 107329583 573524352 /nfs/dbraw/zinc/52/43/52/573524352.db2.gz JJINMWLHWJGAIP-UHFFFAOYSA-N 0 0 166.184 0.601 10 0 ACAERN [NH3+][C@H](C1CCC1)C1(C(=O)[O-])COC1 259487618 573524392 /nfs/dbraw/zinc/52/43/92/573524392.db2.gz QAGFYSYILWRKDK-SSDOTTSWSA-N 0 0 185.223 0.215 10 0 ACAERN CCOC(=O)c1nnns1 259485389 573524402 /nfs/dbraw/zinc/52/44/02/573524402.db2.gz OZULWPPRJUUWSS-UHFFFAOYSA-N 0 0 159.170 0.110 10 0 ACAERN CC[C@H](O)C(=O)c1cnc(OC)nc1 308612605 573524424 /nfs/dbraw/zinc/52/44/24/573524424.db2.gz YSZWQHOJGMWMQM-ZETCQYMHSA-N 0 0 196.206 0.439 10 0 ACAERN CC(=O)[C@@H]1CCCn2nnnc21 107329563 573526030 /nfs/dbraw/zinc/52/60/30/573526030.db2.gz AHRFJMFURLNPIV-LURJTMIESA-N 0 0 166.184 0.140 10 0 ACAERN CC(C)n1nnc2c1C(=O)CC2 107328943 573524440 /nfs/dbraw/zinc/52/44/40/573524440.db2.gz XFOKNTFTWJNTET-UHFFFAOYSA-N 0 0 165.196 0.988 10 0 ACAERN O[C@@H]1CC[C@H](n2ccnc2)C1 86621026 573524457 /nfs/dbraw/zinc/52/44/57/573524457.db2.gz FKUFMPBDDDXTQC-JGVFFNPUSA-N 0 0 152.197 0.969 10 0 ACAERN Cc1ncc(OCCO)cn1 258746821 573524505 /nfs/dbraw/zinc/52/45/05/573524505.db2.gz WIHDMHPCOXSJRU-UHFFFAOYSA-N 0 0 154.169 0.156 10 0 ACAERN CC(=O)[C@@H]1CCn2cnnc2C1 107328888 573524513 /nfs/dbraw/zinc/52/45/13/573524513.db2.gz MIGQSYRTTABZOL-SSDOTTSWSA-N 0 0 165.196 0.430 10 0 ACAERN CC1CC(=O)N(CC(C)(C)O)C(=O)C1 83468112 573524555 /nfs/dbraw/zinc/52/45/55/573524555.db2.gz ZBZOIMZKNJXMQQ-UHFFFAOYSA-N 0 0 199.250 0.542 10 0 ACAERN CC(=O)[C@@H]1CCc2nncn2C1 107328897 573524595 /nfs/dbraw/zinc/52/45/95/573524595.db2.gz CIDTUCUZSJFQOU-SSDOTTSWSA-N 0 0 165.196 0.430 10 0 ACAERN CC1=CC(=O)N(CC(C)(C)O)C1=O 83468110 573524616 /nfs/dbraw/zinc/52/46/16/573524616.db2.gz DUQJSWUEFHMWMV-UHFFFAOYSA-N 0 0 183.207 0.072 10 0 ACAERN CC[C@H](CO)C(=O)N(C)c1ccc[nH]1 258745092 573524621 /nfs/dbraw/zinc/52/46/21/573524621.db2.gz KAJHSZSKPQOAMC-MRVPVSSYSA-N 0 0 196.250 0.996 10 0 ACAERN CC[C@](C)(O)Cn1cnnc1 83468163 573524654 /nfs/dbraw/zinc/52/46/54/573524654.db2.gz MDUNLKZWLLZWDA-ZETCQYMHSA-N 0 0 155.201 0.439 10 0 ACAERN CCn1c(C)ncc(C=O)c1=O 107329463 573524663 /nfs/dbraw/zinc/52/46/63/573524663.db2.gz DZWDGXXEEUHXGW-UHFFFAOYSA-N 0 0 166.180 0.384 10 0 ACAERN CCn1c(C)c(N)c(C)c(N)c1=O 257827054 573524667 /nfs/dbraw/zinc/52/46/67/573524667.db2.gz HUFMBCMTQDINEG-UHFFFAOYSA-N 0 0 181.239 0.649 10 0 ACAERN CC(C)(CO)CN1OCCC1=O 257823419 573524691 /nfs/dbraw/zinc/52/46/91/573524691.db2.gz GNBLCJFZKYVZHC-UHFFFAOYSA-N 0 0 173.212 0.169 10 0 ACAERN OCC[C@@H]1CO[C@H](c2cccnc2)O1 258746036 573524696 /nfs/dbraw/zinc/52/46/96/573524696.db2.gz OWDDHHYYXLTDSP-ZJUUUORDSA-N 0 0 195.218 0.878 10 0 ACAERN CCc1nc(C=O)cc(OC)n1 107329482 573524697 /nfs/dbraw/zinc/52/46/97/573524697.db2.gz TYEGZQJUTRHUDN-UHFFFAOYSA-N 0 0 166.180 0.860 10 0 ACAERN CCC(O)(CC)CNC#N 83466016 573524738 /nfs/dbraw/zinc/52/47/38/573524738.db2.gz FKOXPXHOEVLDAO-UHFFFAOYSA-N 0 0 142.202 0.608 10 0 ACAERN COc1c(N)ccc2c1CCOC2=O 238425447 573524772 /nfs/dbraw/zinc/52/47/72/573524772.db2.gz OJDXDNJHLNELMO-UHFFFAOYSA-N 0 0 193.202 0.990 10 0 ACAERN C[N@@H+]1CCC[C@@H](n2cc([O-])cn2)C1 258057975 573524834 /nfs/dbraw/zinc/52/48/34/573524834.db2.gz VAWXQGHGEPOURH-MRVPVSSYSA-N 0 0 181.239 0.855 10 0 ACAERN CC(=O)N(C)c1ccc[nH]1 258751711 573524835 /nfs/dbraw/zinc/52/48/35/573524835.db2.gz KQBCRMBHTLRZPJ-UHFFFAOYSA-N 0 0 138.170 0.997 10 0 ACAERN c1nocc1O[C@@H]1CCOC1 258751281 573524881 /nfs/dbraw/zinc/52/48/81/573524881.db2.gz WKXKGNBAPDZZSB-ZCFIWIBFSA-N 0 0 155.153 0.842 10 0 ACAERN COC(=O)[C@H](c1ocnc1C)N(C)C 259486780 573524926 /nfs/dbraw/zinc/52/49/26/573524926.db2.gz AUXFBAAOKPDVQE-ZETCQYMHSA-N 0 0 198.222 0.759 10 0 ACAERN Cc1cc(=O)n2c(n1)OCCC2 107329459 573524931 /nfs/dbraw/zinc/52/49/31/573524931.db2.gz ZDCRGGBQMDHWQN-UHFFFAOYSA-N 0 0 166.180 0.334 10 0 ACAERN CN(C(N)=O)c1ccc[nH]1 258746913 573524962 /nfs/dbraw/zinc/52/49/62/573524962.db2.gz TWAYFVQYZQSDQG-UHFFFAOYSA-N 0 0 139.158 0.530 10 0 ACAERN N#CNCC1(O)CCCCC1 83466417 573524981 /nfs/dbraw/zinc/52/49/81/573524981.db2.gz GRFNPPFVLPFHOW-UHFFFAOYSA-N 0 0 154.213 0.752 10 0 ACAERN CC(=O)[C@@H]1CCCn2cnnc21 107328880 573525016 /nfs/dbraw/zinc/52/50/16/573525016.db2.gz AHKHWMOMINWDDB-ZETCQYMHSA-N 0 0 165.196 0.745 10 0 ACAERN C[C@@H]1CCO[C@H]1[C@H](O)Cc1ncc[nH]1 124564407 573525057 /nfs/dbraw/zinc/52/50/57/573525057.db2.gz ROGUVAJMBSGFNW-NQMVMOMDSA-N 0 0 196.250 0.738 10 0 ACAERN CC(C)(O)Cn1cnnc1 83468115 573525067 /nfs/dbraw/zinc/52/50/67/573525067.db2.gz JJPSLKSTLZRRPL-UHFFFAOYSA-N 0 0 141.174 0.049 10 0 ACAERN COC(=O)[C@H]1NCc2sc(C)nc21 259487116 573525077 /nfs/dbraw/zinc/52/50/77/573525077.db2.gz AYDXOGXULRRYFA-ZETCQYMHSA-N 0 0 198.247 0.769 10 0 ACAERN CC[C@@H](CO)C(=O)N(C)c1ccc[nH]1 258745095 573525147 /nfs/dbraw/zinc/52/51/47/573525147.db2.gz KAJHSZSKPQOAMC-QMMMGPOBSA-N 0 0 196.250 0.996 10 0 ACAERN CC(C)(C(=O)[O-])[C@]1(O)CCC[NH2+]C1 257827985 573528216 /nfs/dbraw/zinc/52/82/16/573528216.db2.gz IBPSWNMCBOAXGG-VIFPVBQESA-N 0 0 187.239 0.212 10 0 ACAERN OCCC1(c2ccccn2)COC1 258744170 573525161 /nfs/dbraw/zinc/52/51/61/573525161.db2.gz JRBRZPZQQCBVFX-UHFFFAOYSA-N 0 0 179.219 0.732 10 0 ACAERN Cc1nc(C)n([C@H]2CC[C@@H](O)C2)n1 86621122 573525194 /nfs/dbraw/zinc/52/51/94/573525194.db2.gz JUNSUUSPLFEFHR-DTWKUNHWSA-N 0 0 181.239 0.981 10 0 ACAERN COC(=O)CCc1ccon1 259614038 573525627 /nfs/dbraw/zinc/52/56/27/573525627.db2.gz FDLHCSUHRFDYBN-UHFFFAOYSA-N 0 0 155.153 0.780 10 0 ACAERN OCCC[C@@H](CO)[C@@H]1CCCCO1 238675312 573525226 /nfs/dbraw/zinc/52/52/26/573525226.db2.gz XUFDFLMUPZLTLN-UWVGGRQHSA-N 0 0 188.267 0.937 10 0 ACAERN CC[C@@](C)(O)CN1C(=O)CCC1=O 83468171 573525228 /nfs/dbraw/zinc/52/52/28/573525228.db2.gz CBLJUDQPCBMKCI-SECBINFHSA-N 0 0 185.223 0.296 10 0 ACAERN CC(=O)[C@H]1CCc2nncn2C1 107328899 573525231 /nfs/dbraw/zinc/52/52/31/573525231.db2.gz CIDTUCUZSJFQOU-ZETCQYMHSA-N 0 0 165.196 0.430 10 0 ACAERN CN1C(=O)NC[C@H]1c1ccccc1N 257827087 573525246 /nfs/dbraw/zinc/52/52/46/573525246.db2.gz HTXDOWBOQJMBSN-VIFPVBQESA-N 0 0 191.234 0.965 10 0 ACAERN C[C@@](O)(CON)c1ccccc1F 257826966 573525257 /nfs/dbraw/zinc/52/52/57/573525257.db2.gz HPUGGKRZUJSKAZ-SECBINFHSA-N 0 0 185.198 0.924 10 0 ACAERN O=C1CO[C@H](CC2CCOCC2)CN1 258741659 573525301 /nfs/dbraw/zinc/52/53/01/573525301.db2.gz ZJYPSUOJSNNJPK-SECBINFHSA-N 0 0 199.250 0.318 10 0 ACAERN COCCO[C@H]1CC[C@@H](O)C1 86621516 573526157 /nfs/dbraw/zinc/52/61/57/573526157.db2.gz AEAGNWDVTAVVDZ-SFYZADRCSA-N 0 0 160.213 0.563 10 0 ACAERN Cc1cc2n(n1)C[C@@H](CO)CN2 107330380 573525303 /nfs/dbraw/zinc/52/53/03/573525303.db2.gz YLJPNBILPDDYIV-ZETCQYMHSA-N 0 0 167.212 0.226 10 0 ACAERN C[C@H](O)[C@H]1C[C@@H](C)OC1=O 238425071 573525353 /nfs/dbraw/zinc/52/53/53/573525353.db2.gz OCNOHFHACUWPMR-NGJCXOISSA-N 0 0 144.170 0.319 10 0 ACAERN CCn1ncc(CCO)c1N 258057417 573525386 /nfs/dbraw/zinc/52/53/86/573525386.db2.gz RTLPYGBVXKEMOO-UHFFFAOYSA-N 0 0 155.201 0.020 10 0 ACAERN COCC[NH2+]CC1(C(=O)[O-])CC1 258742337 573525387 /nfs/dbraw/zinc/52/53/87/573525387.db2.gz WFAKPZKVKRFVHK-UHFFFAOYSA-N 0 0 173.212 0.087 10 0 ACAERN Nc1cnc(CF)nc1 257823660 573525406 /nfs/dbraw/zinc/52/54/06/573525406.db2.gz FTVXQEVFVXHBMB-UHFFFAOYSA-N 0 0 127.122 0.528 10 0 ACAERN CC(C)n1cncc(C=O)c1=O 107329467 573525444 /nfs/dbraw/zinc/52/54/44/573525444.db2.gz NAJFDDUXLJYIRI-UHFFFAOYSA-N 0 0 166.180 0.637 10 0 ACAERN CCCCOCCOCO 33607531 573525427 /nfs/dbraw/zinc/52/54/27/573525427.db2.gz CUZYKBDJOKMPFH-UHFFFAOYSA-N 0 0 148.202 0.770 10 0 ACAERN O[C@H]1CC[C@H](n2cccn2)C1 86621064 573525482 /nfs/dbraw/zinc/52/54/82/573525482.db2.gz CLWOGKLJNSKVDP-YUMQZZPRSA-N 0 0 152.197 0.969 10 0 ACAERN COC(=O)[C@@H](N)C(F)(F)C1CC1 257827046 573525485 /nfs/dbraw/zinc/52/54/85/573525485.db2.gz HTRSERJIVXYVJM-RXMQYKEDSA-N 0 0 179.166 0.532 10 0 ACAERN CC[C@@H](OC)[C@H](O)c1ncnn1CC 308612571 573525534 /nfs/dbraw/zinc/52/55/34/573525534.db2.gz YSRUVBVUXAHAKX-SFYZADRCSA-N 0 0 199.254 0.756 10 0 ACAERN COc1c(N)ccc(N)c1OC 238425366 573525572 /nfs/dbraw/zinc/52/55/72/573525572.db2.gz GPFUVSFUBRTBFG-UHFFFAOYSA-N 0 0 168.196 0.868 10 0 ACAERN CC(=O)[C@H]1CCCn2nnnc21 107329564 573525605 /nfs/dbraw/zinc/52/56/05/573525605.db2.gz AHRFJMFURLNPIV-ZCFIWIBFSA-N 0 0 166.184 0.140 10 0 ACAERN C[C@@H]([NH3+])C[C@@H](C)[P@@](=O)([O-])O 238425449 573525610 /nfs/dbraw/zinc/52/56/10/573525610.db2.gz KWKUXBVEHXXXCR-RFZPGFLSSA-N 0 0 167.145 0.290 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nnc(C(C)(C)C)o1 238426169 573525634 /nfs/dbraw/zinc/52/56/34/573525634.db2.gz JLBSOLLIRCKXQT-PHDIDXHHSA-N 0 0 199.254 0.748 10 0 ACAERN C[C@H](O)CC(=O)c1ccn(C)c1 238425663 573525644 /nfs/dbraw/zinc/52/56/44/573525644.db2.gz JHCXPRRGLPWRDJ-ZETCQYMHSA-N 0 0 167.208 0.979 10 0 ACAERN O=C([O-])[C@@H]1CNc2[nH+]ccn2C1 107330210 573525663 /nfs/dbraw/zinc/52/56/63/573525663.db2.gz HDQFDWAZIAYNPX-RXMQYKEDSA-N 0 0 167.168 0.009 10 0 ACAERN CC[C@@H](OC)[C@@H](O)c1ncnn1CC 308611902 573525720 /nfs/dbraw/zinc/52/57/20/573525720.db2.gz YSRUVBVUXAHAKX-HTQZYQBOSA-N 0 0 199.254 0.756 10 0 ACAERN OCC(CO)Nc1cccs1 258748292 573525733 /nfs/dbraw/zinc/52/57/33/573525733.db2.gz OIWHEAZKBBYWML-UHFFFAOYSA-N 0 0 173.237 0.513 10 0 ACAERN C[C@@H](O)C1(O)Cc2ccccc2C1 238425155 573525763 /nfs/dbraw/zinc/52/57/63/573525763.db2.gz QAVKZKRDRAZZBF-MRVPVSSYSA-N 0 0 178.231 0.897 10 0 ACAERN CCOc1ccc(NCCCO)nn1 308614056 573525768 /nfs/dbraw/zinc/52/57/68/573525768.db2.gz RJJPAPITJGOSGW-UHFFFAOYSA-N 0 0 197.238 0.670 10 0 ACAERN O=C1CCc2cnc(=S)[nH]c21 107329611 573525795 /nfs/dbraw/zinc/52/57/95/573525795.db2.gz ONSZJRNFBKZREP-UHFFFAOYSA-N 0 0 166.205 0.894 10 0 ACAERN CC(=O)[C@H](C)CNN(C)C 238425402 573525798 /nfs/dbraw/zinc/52/57/98/573525798.db2.gz NFVMLFPPOUFJQH-ZCFIWIBFSA-N 0 0 144.218 0.278 10 0 ACAERN O[C@@H]1CC[C@@H](n2cncn2)C1 86621073 573525830 /nfs/dbraw/zinc/52/58/30/573525830.db2.gz SETMYNGQFVYWKF-RNFRBKRXSA-N 0 0 153.185 0.364 10 0 ACAERN OCC[C@@H]1CO[C@@H](c2cccnc2)O1 258746024 573525838 /nfs/dbraw/zinc/52/58/38/573525838.db2.gz OWDDHHYYXLTDSP-NXEZZACHSA-N 0 0 195.218 0.878 10 0 ACAERN O=CC(=O)Nc1ccc2c(c1)CCO2 258752521 573525846 /nfs/dbraw/zinc/52/58/46/573525846.db2.gz UNAOEWLRAOCHKB-UHFFFAOYSA-N 0 0 191.186 0.759 10 0 ACAERN C[C@]1(c2ccco2)CNC(=O)CO1 258748160 573525889 /nfs/dbraw/zinc/52/58/89/573525889.db2.gz ZNGBTFQVKLPCDE-SECBINFHSA-N 0 0 181.191 0.641 10 0 ACAERN O=CC(=O)Nc1ccc2[nH]cnc2c1 258744970 573525896 /nfs/dbraw/zinc/52/58/96/573525896.db2.gz STDFODOFTXLZRO-UHFFFAOYSA-N 0 0 189.174 0.700 10 0 ACAERN C[C@H](O)CC(=O)c1cccn1C 238425628 573525928 /nfs/dbraw/zinc/52/59/28/573525928.db2.gz JGKQKQPTPFXRSH-ZETCQYMHSA-N 0 0 167.208 0.979 10 0 ACAERN CCc1nnc([C@H](C)NCCOC)o1 308612498 573525953 /nfs/dbraw/zinc/52/59/53/573525953.db2.gz QZYKBYLNTAWGSV-ZETCQYMHSA-N 0 0 199.254 0.929 10 0 ACAERN COc1nnc(C=O)n1C1CC1 107330212 573526057 /nfs/dbraw/zinc/52/60/57/573526057.db2.gz MKKVFHQPOREGNQ-UHFFFAOYSA-N 0 0 167.168 0.434 10 0 ACAERN CC[N@@H+]1C[C@@H]2COC[C@]2(C(=O)[O-])C1 686246192 573526077 /nfs/dbraw/zinc/52/60/77/573526077.db2.gz ASJWCPIWSNUELH-VXNVDRBHSA-N 0 0 185.223 0.039 10 0 ACAERN O[C@H]1CC[C@H](n2ccnc2)C1 86621024 573526138 /nfs/dbraw/zinc/52/61/38/573526138.db2.gz FKUFMPBDDDXTQC-YUMQZZPRSA-N 0 0 152.197 0.969 10 0 ACAERN C[C@@H]1CCC[C@]2(C1)NC(=O)N(N)C2=O 238425385 573526091 /nfs/dbraw/zinc/52/60/91/573526091.db2.gz GXJZKSVPULXYOL-HZGVNTEJSA-N 0 0 197.238 0.361 10 0 ACAERN COc1c(N)ccc(O)c1OC 238425391 573526128 /nfs/dbraw/zinc/52/61/28/573526128.db2.gz QBVZABSCYMBXGY-UHFFFAOYSA-N 0 0 169.180 0.992 10 0 ACAERN O=Cc1nc(N2CCCC2)n[nH]1 107329576 573526192 /nfs/dbraw/zinc/52/61/92/573526192.db2.gz CAHVMLOWOXWVBK-UHFFFAOYSA-N 0 0 166.184 0.217 10 0 ACAERN O=C1CO[C@@H](CC2CCOCC2)CN1 258741660 573526194 /nfs/dbraw/zinc/52/61/94/573526194.db2.gz ZJYPSUOJSNNJPK-VIFPVBQESA-N 0 0 199.250 0.318 10 0 ACAERN Nc1cccc(C2CNC(=O)NC2)c1 257826828 573526250 /nfs/dbraw/zinc/52/62/50/573526250.db2.gz HSBHFYAFOZKSDD-UHFFFAOYSA-N 0 0 191.234 0.665 10 0 ACAERN CC(C)=Cc1nnc([C@H](N)[C@@H](C)O)o1 238426213 573526263 /nfs/dbraw/zinc/52/62/63/573526263.db2.gz YYKFOWQMPFVMFH-HTRCEHHLSA-N 0 0 197.238 0.873 10 0 ACAERN CC(=O)[C@H]1CCCc2nncn21 107328906 573526347 /nfs/dbraw/zinc/52/63/47/573526347.db2.gz HFOGPBUDVDKCTE-SSDOTTSWSA-N 0 0 165.196 0.745 10 0 ACAERN CCSCc1noc(N)n1 83486145 573526408 /nfs/dbraw/zinc/52/64/08/573526408.db2.gz CYTDGOSBVKOXAU-UHFFFAOYSA-N 0 0 159.214 0.905 10 0 ACAERN COC(=O)[C@@H](c1ocnc1C)N(C)C 259486774 573526411 /nfs/dbraw/zinc/52/64/11/573526411.db2.gz AUXFBAAOKPDVQE-SSDOTTSWSA-N 0 0 198.222 0.759 10 0 ACAERN CCO[C@@H]1CC[C@@H](O)C1 86621340 573526416 /nfs/dbraw/zinc/52/64/16/573526416.db2.gz DAYGNYJGXKDLJD-RNFRBKRXSA-N 0 0 130.187 0.936 10 0 ACAERN O[C@H]1CC[C@@H](n2ccnc2)C1 86621023 573527372 /nfs/dbraw/zinc/52/73/72/573527372.db2.gz FKUFMPBDDDXTQC-SFYZADRCSA-N 0 0 152.197 0.969 10 0 ACAERN CCn1cc([C@@H]([NH3+])CO)c(C)n1 107331948 573529844 /nfs/dbraw/zinc/52/98/44/573529844.db2.gz SLJUVUDHQXTQSV-QMMMGPOBSA-N 0 0 169.228 0.204 10 0 ACAERN Cn1c(=O)[nH]c2cc(C=O)ccc21 107334977 573528211 /nfs/dbraw/zinc/52/82/11/573528211.db2.gz KYHXDLLMFVAYDC-UHFFFAOYSA-N 0 0 176.175 0.679 10 0 ACAERN CN1N[C@H](c2ccc(O)cc2)CC1=O 257827563 573529910 /nfs/dbraw/zinc/52/99/10/573529910.db2.gz HXHHWLIJGBYEOS-VIFPVBQESA-N 0 0 192.218 0.800 10 0 ACAERN CC(=O)N1C[C@H](C)C[C@@H](O)C1 238430409 573530360 /nfs/dbraw/zinc/53/03/60/573530360.db2.gz PFDSJGBYZAERNZ-HTRCEHHLSA-N 0 0 157.213 0.236 10 0 ACAERN CCOC(=O)C(=O)NCc1cc[nH]c1 258746602 573527393 /nfs/dbraw/zinc/52/73/93/573527393.db2.gz IIMBYYCENCFCRE-UHFFFAOYSA-N 0 0 196.206 0.194 10 0 ACAERN COCCO[C@@H]1CC[C@H](O)C1 86621513 573527407 /nfs/dbraw/zinc/52/74/07/573527407.db2.gz AEAGNWDVTAVVDZ-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN Cn1cc(C(=O)[C@H]2CCC(=O)C2)cn1 86622472 573527453 /nfs/dbraw/zinc/52/74/53/573527453.db2.gz JIKDNBWATJJARN-ZETCQYMHSA-N 0 0 192.218 0.972 10 0 ACAERN COC(=O)[C@@H](C)c1cnco1 259614172 573530371 /nfs/dbraw/zinc/53/03/71/573530371.db2.gz FFXDEZODKLIYRK-YFKPBYRVSA-N 0 0 155.153 0.951 10 0 ACAERN COc1ccc(OC)c(C(N)N)c1 259491494 573527492 /nfs/dbraw/zinc/52/74/92/573527492.db2.gz SZWCYEYRFMIEDI-UHFFFAOYSA-N 0 0 182.223 0.620 10 0 ACAERN O[C@@H]1CC[C@@H](OC[C@@H]2CCOC2)C1 86621598 573527500 /nfs/dbraw/zinc/52/75/00/573527500.db2.gz IMXBOYNICGOXIT-OPRDCNLKSA-N 0 0 186.251 0.953 10 0 ACAERN COc1nc(Cl)nc2c1CNC2 259492712 573527510 /nfs/dbraw/zinc/52/75/10/573527510.db2.gz PTJPAUSBCPDQET-UHFFFAOYSA-N 0 0 185.614 0.742 10 0 ACAERN CC[C@]1(C)OC[C@@H](CCO)O1 258742754 573527514 /nfs/dbraw/zinc/52/75/14/573527514.db2.gz OSFBHSZHGCPPJP-HTQZYQBOSA-N 0 0 160.213 0.910 10 0 ACAERN CCSCc1nc(N)c(C)c(=O)[nH]1 83484445 573527516 /nfs/dbraw/zinc/52/75/16/573527516.db2.gz OLXDJKMTQCENOV-UHFFFAOYSA-N 0 0 199.279 0.914 10 0 ACAERN Cc1ccc(C)c(C2(NN)COC2)c1 258750021 573527518 /nfs/dbraw/zinc/52/75/18/573527518.db2.gz RAQKEELIMIXGHZ-UHFFFAOYSA-N 0 0 192.262 0.992 10 0 ACAERN COCCO[C@H]1CC[C@H](O)C1 86621514 573527529 /nfs/dbraw/zinc/52/75/29/573527529.db2.gz AEAGNWDVTAVVDZ-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN CCO[C@@H]1CC[C@H](O)C1 86621338 573527615 /nfs/dbraw/zinc/52/76/15/573527615.db2.gz DAYGNYJGXKDLJD-NKWVEPMBSA-N 0 0 130.187 0.936 10 0 ACAERN COC(=O)[C@@H](ON)c1ccccc1O 257827594 573527627 /nfs/dbraw/zinc/52/76/27/573527627.db2.gz HYJNFDZOKJHFGE-QMMMGPOBSA-N 0 0 197.190 0.497 10 0 ACAERN COC(=O)[C@@H](C)OCC(F)F 130394259 573527634 /nfs/dbraw/zinc/52/76/34/573527634.db2.gz VYZHJDBKTPVYED-SCSAIBSYSA-N 0 0 168.139 0.830 10 0 ACAERN CN1N[C@@H](c2ccc(O)cc2)CC1=O 257827562 573530379 /nfs/dbraw/zinc/53/03/79/573530379.db2.gz HXHHWLIJGBYEOS-SECBINFHSA-N 0 0 192.218 0.800 10 0 ACAERN Clc1cc2c(nn1)NCCN2 258058185 573527670 /nfs/dbraw/zinc/52/76/70/573527670.db2.gz SGFROQIBIRVYTL-UHFFFAOYSA-N 0 0 170.603 0.967 10 0 ACAERN CC(C)n1cnc([C@H]([NH3+])CO)c1 107331964 573530385 /nfs/dbraw/zinc/53/03/85/573530385.db2.gz HZKAGYYQNAJGPZ-SSDOTTSWSA-N 0 0 169.228 0.456 10 0 ACAERN CC(=O)COc1cnc(N)nc1 258402365 573527737 /nfs/dbraw/zinc/52/77/37/573527737.db2.gz IKPSGIFIBYUWPI-UHFFFAOYSA-N 0 0 167.168 0.027 10 0 ACAERN Cc1cc(C(=O)[O-])oc1C(N)=[NH2+] 107330758 573527776 /nfs/dbraw/zinc/52/77/76/573527776.db2.gz YPCNBVABNHMGDD-UHFFFAOYSA-N 0 0 168.152 0.570 10 0 ACAERN COc1nc(N)nc(OC)c1F 107333298 573527816 /nfs/dbraw/zinc/52/78/16/573527816.db2.gz VKUDAPLVMYMOKJ-UHFFFAOYSA-N 0 0 173.147 0.215 10 0 ACAERN C[C@H](O)[C@H]1OCC(C)(C)C1=O 238426414 573527821 /nfs/dbraw/zinc/52/78/21/573527821.db2.gz IXZVILAUFDZTND-NTSWFWBYSA-N 0 0 158.197 0.361 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2ccc(O)cc2)[NH2+]1 257827643 573527826 /nfs/dbraw/zinc/52/78/26/573527826.db2.gz IAMBVSSISXWYOU-BDAKNGLRSA-N 0 0 193.202 0.880 10 0 ACAERN CCSCc1noc(CN)n1 83484243 573527835 /nfs/dbraw/zinc/52/78/35/573527835.db2.gz ASUMWYMBMKZEEY-UHFFFAOYSA-N 0 0 173.241 0.781 10 0 ACAERN OCc1nc(C2CCOCC2)c[nH]1 259111349 573527843 /nfs/dbraw/zinc/52/78/43/573527843.db2.gz PCPWXNWENVGSLB-UHFFFAOYSA-N 0 0 182.223 0.796 10 0 ACAERN COC(=O)c1cc(C)n(C)c1N 107331069 573527851 /nfs/dbraw/zinc/52/78/51/573527851.db2.gz GUZHIFFMRVJHNS-UHFFFAOYSA-N 0 0 168.196 0.702 10 0 ACAERN C[C@@]12CCCC(=O)[C@H]1C(=O)NC(=O)C2 238426410 573527857 /nfs/dbraw/zinc/52/78/57/573527857.db2.gz KXWDOUAKXVARKJ-WPRPVWTQSA-N 0 0 195.218 0.408 10 0 ACAERN OCC1(NCc2cnco2)CC1 126359080 573527896 /nfs/dbraw/zinc/52/78/96/573527896.db2.gz OVLNKTWSXAGIEH-UHFFFAOYSA-N 0 0 168.196 0.289 10 0 ACAERN C[C@](O)(CON)c1ccccc1O 257827466 573527903 /nfs/dbraw/zinc/52/79/03/573527903.db2.gz HWOJFFRZURQGPQ-VIFPVBQESA-N 0 0 183.207 0.490 10 0 ACAERN O[C@H]1CC[C@@H](n2cccn2)C1 86621063 573527920 /nfs/dbraw/zinc/52/79/20/573527920.db2.gz CLWOGKLJNSKVDP-SFYZADRCSA-N 0 0 152.197 0.969 10 0 ACAERN COc1nnc(C=O)n1C(C)C 107331712 573527924 /nfs/dbraw/zinc/52/79/24/573527924.db2.gz PYVXPBCBAONLJW-UHFFFAOYSA-N 0 0 169.184 0.680 10 0 ACAERN O[C@H]1CC[C@H](n2cncn2)C1 86621072 573527926 /nfs/dbraw/zinc/52/79/26/573527926.db2.gz SETMYNGQFVYWKF-BQBZGAKWSA-N 0 0 153.185 0.364 10 0 ACAERN CC(=O)[C@@H](C)CNN(C)C 238426384 573527927 /nfs/dbraw/zinc/52/79/27/573527927.db2.gz NFVMLFPPOUFJQH-LURJTMIESA-N 0 0 144.218 0.278 10 0 ACAERN C[C@H](O)[C@H]1OCCCS1 238426430 573527938 /nfs/dbraw/zinc/52/79/38/573527938.db2.gz LMCHKQQKMFHLRH-WDSKDSINSA-N 0 0 148.227 0.847 10 0 ACAERN C[C@@]1(CO)COCC(=O)N1C1CCC1 258052189 573527939 /nfs/dbraw/zinc/52/79/39/573527939.db2.gz GYLAMNKTLMXDME-SNVBAGLBSA-N 0 0 199.250 0.149 10 0 ACAERN CCn1ncc([C@H]([NH3+])CO)c1C 107331931 573527953 /nfs/dbraw/zinc/52/79/53/573527953.db2.gz RTCBOSIGAKASSI-MRVPVSSYSA-N 0 0 169.228 0.204 10 0 ACAERN NC(=O)[C@H]1CCc2cccc(O)c2N1 257827572 573527958 /nfs/dbraw/zinc/52/79/58/573527958.db2.gz HXPNKGKYTSMDOK-SSDOTTSWSA-N 0 0 192.218 0.604 10 0 ACAERN CC(C)N1C(=O)CCCN1CCO 257828001 573528006 /nfs/dbraw/zinc/52/80/06/573528006.db2.gz ICCYOSBVZYDLAP-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN NC(=[NH2+])c1ccc(F)c(F)c1[O-] 107333184 573528041 /nfs/dbraw/zinc/52/80/41/573528041.db2.gz VRXRUIVHDZYAQQ-UHFFFAOYSA-N 0 0 172.134 0.954 10 0 ACAERN C[C@]1([C@H]2CCCCO2)CNC(=O)CO1 258754536 573528057 /nfs/dbraw/zinc/52/80/57/573528057.db2.gz ZTHRKXCYXGQNND-PSASIEDQSA-N 0 0 199.250 0.461 10 0 ACAERN O=C1NC[C@@H]([C@H]2CCCS2)O1 258059441 573528072 /nfs/dbraw/zinc/52/80/72/573528072.db2.gz AOTHZLZMZVMOSX-NTSWFWBYSA-N 0 0 173.237 0.990 10 0 ACAERN CCn1c(C=O)nnc1N(C)C 107331228 573528077 /nfs/dbraw/zinc/52/80/77/573528077.db2.gz PCJOXBORBHTSNR-UHFFFAOYSA-N 0 0 168.200 0.177 10 0 ACAERN O=C1NCCN1N1CCCC1 220576270 573528097 /nfs/dbraw/zinc/52/80/97/573528097.db2.gz KHTKDGQPKRZVED-UHFFFAOYSA-N 0 0 155.201 0.022 10 0 ACAERN CC(C)Nc1nnc(C[NH3+])n1C 107332016 573528107 /nfs/dbraw/zinc/52/81/07/573528107.db2.gz MIGBZKKCOLULJU-UHFFFAOYSA-N 0 0 169.232 0.094 10 0 ACAERN C[C@H](O)[C@H]1OC12CC2 238426393 573528119 /nfs/dbraw/zinc/52/81/19/573528119.db2.gz RNNCGFZEGRPKAL-CRCLSJGQSA-N 0 0 114.144 0.299 10 0 ACAERN COc1cccc(O)c1CON 258052283 573528127 /nfs/dbraw/zinc/52/81/27/573528127.db2.gz RLIDHICRSFQQCW-UHFFFAOYSA-N 0 0 169.180 0.791 10 0 ACAERN Cn1nc([C@@H]2CCOC2)cc1CO 258402355 573528132 /nfs/dbraw/zinc/52/81/32/573528132.db2.gz CJOLCYLGZBRBKY-SSDOTTSWSA-N 0 0 182.223 0.416 10 0 ACAERN Cc1cc(O)cc([C@H]([NH3+])CO)c1F 258059243 573528145 /nfs/dbraw/zinc/52/81/45/573528145.db2.gz LFXVKODNPJFDED-MRVPVSSYSA-N 0 0 185.198 0.832 10 0 ACAERN CC(C)Nc1nnc(C=O)n1C 107331236 573531316 /nfs/dbraw/zinc/53/13/16/573531316.db2.gz RPFAOTQXQDBTHL-UHFFFAOYSA-N 0 0 168.200 0.448 10 0 ACAERN COC(=O)[C@H](CO)c1ccc(O)cc1 258051498 573528160 /nfs/dbraw/zinc/52/81/60/573528160.db2.gz BODCHFXTFJMOIA-SECBINFHSA-N 0 0 196.202 0.641 10 0 ACAERN C[C@@H](CC[NH2+]C1CC1)C(=O)[O-] 258755522 573528163 /nfs/dbraw/zinc/52/81/63/573528163.db2.gz XIRXSZZOAJJVEU-LURJTMIESA-N 0 0 157.213 0.849 10 0 ACAERN Cc1ccc(CCN(C)C(=O)C=O)o1 258754597 573528189 /nfs/dbraw/zinc/52/81/89/573528189.db2.gz UYBOFFFYFJDVLG-UHFFFAOYSA-N 0 0 195.218 0.788 10 0 ACAERN O[C@@H]1CC[C@H](n2cncn2)C1 86621074 573528238 /nfs/dbraw/zinc/52/82/38/573528238.db2.gz SETMYNGQFVYWKF-NKWVEPMBSA-N 0 0 153.185 0.364 10 0 ACAERN COC(=O)c1c(N)nc(C)n1C 107331649 573528252 /nfs/dbraw/zinc/52/82/52/573528252.db2.gz UOTKUNQHADNNCA-UHFFFAOYSA-N 0 0 169.184 0.097 10 0 ACAERN C[NH2+][C@H](CC(C)C)[C@@H](N)C(=O)[O-] 259490786 573528259 /nfs/dbraw/zinc/52/82/59/573528259.db2.gz RHLCCLSMZYYUMI-RNFRBKRXSA-N 0 0 174.244 0.032 10 0 ACAERN CC(C)[C@@H](C[NH3+])c1cc(=O)[nH][nH]1 107331983 573528284 /nfs/dbraw/zinc/52/82/84/573528284.db2.gz AJKHZPOTCVLSTK-ZCFIWIBFSA-N 0 0 169.228 0.814 10 0 ACAERN O=C1OCCNc2nnc(Cl)cc21 259490918 573528290 /nfs/dbraw/zinc/52/82/90/573528290.db2.gz POYBKAXHSDTLOK-UHFFFAOYSA-N 0 0 199.597 0.712 10 0 ACAERN CCN1NC(=CC(C)=O)CC1=O 107331011 573528304 /nfs/dbraw/zinc/52/83/04/573528304.db2.gz PLYILSYCXJEWFF-UHFFFAOYSA-N 0 0 168.196 0.740 10 0 ACAERN COCCNC(=O)[C@@H](CO)C(C)C 258756787 573528306 /nfs/dbraw/zinc/52/83/06/573528306.db2.gz OQWCLPQSBLRMOS-QMMMGPOBSA-N 0 0 189.255 0.014 10 0 ACAERN CCSCc1noc(CO)n1 83486310 573528361 /nfs/dbraw/zinc/52/83/61/573528361.db2.gz AMKKWDXTUMTETA-UHFFFAOYSA-N 0 0 174.225 0.815 10 0 ACAERN CCn1[n-]c(CC(N)=[NH2+])cc1=O 107331241 573528338 /nfs/dbraw/zinc/52/83/38/573528338.db2.gz GRBCPOSCKPDUFI-UHFFFAOYSA-N 0 0 168.200 0.087 10 0 ACAERN C[C@@H]1CCCc2c1nc(N)[nH]c2=O 238426440 573528366 /nfs/dbraw/zinc/52/83/66/573528366.db2.gz FSKGMERXTTXVOI-RXMQYKEDSA-N 0 0 179.223 0.792 10 0 ACAERN Cc1nc(C)n([C@@H]2CC[C@H](O)C2)n1 86621119 573528376 /nfs/dbraw/zinc/52/83/76/573528376.db2.gz JUNSUUSPLFEFHR-BDAKNGLRSA-N 0 0 181.239 0.981 10 0 ACAERN OCc1ccc(F)c(CNO)c1 258052308 573528389 /nfs/dbraw/zinc/52/83/89/573528389.db2.gz RMNNFZLHSPCCDC-UHFFFAOYSA-N 0 0 171.171 0.797 10 0 ACAERN CC1=C(C)Nn2c(C)nnc2N1 238426401 573528397 /nfs/dbraw/zinc/52/83/97/573528397.db2.gz IBWUANOPZFLING-BYPYZUCNSA-N 0 0 165.200 0.625 10 0 ACAERN Cc1ncsc1C(=O)CON 257827438 573528409 /nfs/dbraw/zinc/52/84/09/573528409.db2.gz HVRRICQLHTXRDR-UHFFFAOYSA-N 0 0 172.209 0.525 10 0 ACAERN CNCc1noc(CCOC(C)C)n1 308868788 573528410 /nfs/dbraw/zinc/52/84/10/573528410.db2.gz HVXPIAIHAKSXCU-UHFFFAOYSA-N 0 0 199.254 0.757 10 0 ACAERN COC(=O)c1c(C)cn(C)c1N 107331047 573528422 /nfs/dbraw/zinc/52/84/22/573528422.db2.gz VTKHZGNRLONHTM-UHFFFAOYSA-N 0 0 168.196 0.702 10 0 ACAERN O=C1NCCCc2ocnc21 258058290 573528443 /nfs/dbraw/zinc/52/84/43/573528443.db2.gz SHXZMTMPYMEPCS-UHFFFAOYSA-N 0 0 152.153 0.351 10 0 ACAERN COCCc1ncc2n1CCC[C@@H]2[NH3+] 258404761 573528453 /nfs/dbraw/zinc/52/84/53/573528453.db2.gz VEJKDHSAVIJWIW-QMMMGPOBSA-N 0 0 195.266 0.866 10 0 ACAERN Cc1cc2c(cc1CNN)OCCO2 259490184 573528487 /nfs/dbraw/zinc/52/84/87/573528487.db2.gz SWAZRIVTHKMAOI-UHFFFAOYSA-N 0 0 194.234 0.730 10 0 ACAERN COCCN(C)c1ncc(C=O)cn1 126395469 573528534 /nfs/dbraw/zinc/52/85/34/573528534.db2.gz GJIOPFSDCYDMBI-UHFFFAOYSA-N 0 0 195.222 0.372 10 0 ACAERN CC(C)OCc1c[nH+]c(N)n1C 258052113 573528560 /nfs/dbraw/zinc/52/85/60/573528560.db2.gz FSHJIFVKLBOCEJ-UHFFFAOYSA-N 0 0 169.228 0.927 10 0 ACAERN COc1nnc(C[NH3+])n1C(C)C 107332527 573528596 /nfs/dbraw/zinc/52/85/96/573528596.db2.gz SGTBZPXBPXODBK-UHFFFAOYSA-N 0 0 170.216 0.326 10 0 ACAERN Cc1ccc(N(C)C(=O)CCO)o1 258759889 573528609 /nfs/dbraw/zinc/52/86/09/573528609.db2.gz HBQGTWCLLJSOPH-UHFFFAOYSA-N 0 0 183.207 0.933 10 0 ACAERN O[C@@H]1CC[C@H](OC[C@@H]2CCOC2)C1 86621597 573528642 /nfs/dbraw/zinc/52/86/42/573528642.db2.gz IMXBOYNICGOXIT-BBBLOLIVSA-N 0 0 186.251 0.953 10 0 ACAERN C[NH2+][C@@H](CC(C)C)[C@H](N)C(=O)[O-] 259490781 573528709 /nfs/dbraw/zinc/52/87/09/573528709.db2.gz RHLCCLSMZYYUMI-BQBZGAKWSA-N 0 0 174.244 0.032 10 0 ACAERN CC(C)Oc1nnc(C=O)n1C 107331707 573528710 /nfs/dbraw/zinc/52/87/10/573528710.db2.gz SGARXBVUXDDMGG-UHFFFAOYSA-N 0 0 169.184 0.415 10 0 ACAERN NOCc1ccc2c(c1F)OCCO2 258058651 573528718 /nfs/dbraw/zinc/52/87/18/573528718.db2.gz HFZDHHUNNUVLTK-UHFFFAOYSA-N 0 0 199.181 0.987 10 0 ACAERN O=c1nc(Cl)cc2n1CCC2 107332772 573528738 /nfs/dbraw/zinc/52/87/38/573528738.db2.gz DCAVWTSXYKLKFZ-UHFFFAOYSA-N 0 0 170.599 0.843 10 0 ACAERN COc1c(C[NH3+])cnn1C(C)C 107331842 573528744 /nfs/dbraw/zinc/52/87/44/573528744.db2.gz VFJXCMLALWYHDA-UHFFFAOYSA-N 0 0 169.228 0.931 10 0 ACAERN CCc1ncc(OC[C@@H](C)O)cn1 258756149 573528758 /nfs/dbraw/zinc/52/87/58/573528758.db2.gz WPAQXSYBSVDWHE-SSDOTTSWSA-N 0 0 182.223 0.799 10 0 ACAERN COC(=O)[C@H](C)OCC(F)F 130394059 573528761 /nfs/dbraw/zinc/52/87/61/573528761.db2.gz VYZHJDBKTPVYED-BYPYZUCNSA-N 0 0 168.139 0.830 10 0 ACAERN CC(=O)Cc1cc(=O)c(O)co1 107330732 573528763 /nfs/dbraw/zinc/52/87/63/573528763.db2.gz VHODZOGFPDQGQU-UHFFFAOYSA-N 0 0 168.148 0.477 10 0 ACAERN O[C@@H]1CC[C@@H](n2cccn2)C1 86621065 573528787 /nfs/dbraw/zinc/52/87/87/573528787.db2.gz CLWOGKLJNSKVDP-HTQZYQBOSA-N 0 0 152.197 0.969 10 0 ACAERN CNc1nnc(C[NH3+])n1C(C)C 107332005 573528843 /nfs/dbraw/zinc/52/88/43/573528843.db2.gz PYRVQEKTCQCJEY-UHFFFAOYSA-N 0 0 169.232 0.359 10 0 ACAERN NC(=[NH2+])c1cc(F)cc(F)c1[O-] 107333181 573528865 /nfs/dbraw/zinc/52/88/65/573528865.db2.gz MACKVXYXQLVMFB-UHFFFAOYSA-N 0 0 172.134 0.954 10 0 ACAERN CCn1c(C[NH2+]C)nnc1NC 107332007 573528880 /nfs/dbraw/zinc/52/88/80/573528880.db2.gz UHEQVWATUHWVGM-UHFFFAOYSA-N 0 0 169.232 0.059 10 0 ACAERN O=C([O-])C12CC[NH+](CC1)C[C@H]2F 257827522 573528895 /nfs/dbraw/zinc/52/88/95/573528895.db2.gz HYTOULYTSSLHTG-ZCFIWIBFSA-N 0 0 173.187 0.505 10 0 ACAERN Cc1cc(=O)n2cccc(N)c2n1 107334274 573528906 /nfs/dbraw/zinc/52/89/06/573528906.db2.gz KWNLJRVFECYNQQ-UHFFFAOYSA-N 0 0 175.191 0.585 10 0 ACAERN C[NH2+]Cc1[nH]c(C(=O)[O-])cc1C 107330972 573528937 /nfs/dbraw/zinc/52/89/37/573528937.db2.gz AZHNSFHBOVCFBK-UHFFFAOYSA-N 0 0 168.196 0.741 10 0 ACAERN COC[C@H](NC(C)(C)C)C(=O)OC 257828043 573528951 /nfs/dbraw/zinc/52/89/51/573528951.db2.gz IEHQBXIXYAOQMG-ZETCQYMHSA-N 0 0 189.255 0.563 10 0 ACAERN Cc1cc(C(=O)[O-])[nH]c1CC[NH3+] 107330977 573528974 /nfs/dbraw/zinc/52/89/74/573528974.db2.gz BFENQJSPCJPUBI-UHFFFAOYSA-N 0 0 168.196 0.523 10 0 ACAERN COc1ccc(O)c(CCON)c1 258059161 573528993 /nfs/dbraw/zinc/52/89/93/573528993.db2.gz LEIKOADZXWHDJZ-UHFFFAOYSA-N 0 0 183.207 0.834 10 0 ACAERN CN(O)C[C@H]1CCCS(=O)(=O)C1 257827590 573529015 /nfs/dbraw/zinc/52/90/15/573529015.db2.gz HYHXDTCWTVYMAS-SSDOTTSWSA-N 0 0 193.268 0.132 10 0 ACAERN NCc1nnc([N-]c2cnccn2)o1 236281697 573529049 /nfs/dbraw/zinc/52/90/49/573529049.db2.gz JJIFVOVSDPXBJO-UHFFFAOYSA-N 0 0 192.182 0.062 10 0 ACAERN C[NH2+]Cc1nc(NC(C)C)n[nH]1 107332020 573529052 /nfs/dbraw/zinc/52/90/52/573529052.db2.gz PRWYRSZLLAXBNN-UHFFFAOYSA-N 0 0 169.232 0.344 10 0 ACAERN C[C@@]12CCCC=C1NC(=O)[C@H](O)C2 238427661 573529089 /nfs/dbraw/zinc/52/90/89/573529089.db2.gz YRXNSLULMYXUED-XCBNKYQSSA-N 0 0 181.235 0.941 10 0 ACAERN O=S1(=O)CCC[C@@H]1C1(O)CCC1 258058819 573529126 /nfs/dbraw/zinc/52/91/26/573529126.db2.gz PPUDFDGFAXMLSR-SSDOTTSWSA-N 0 0 190.264 0.479 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@H](NN)c1cnccn1 689964958 573529137 /nfs/dbraw/zinc/52/91/37/573529137.db2.gz XDTGUQHIBBPCSY-ZQARSLAVSA-N 0 0 194.238 0.016 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2ccc(O)cc2)[NH2+]1 257827645 573529154 /nfs/dbraw/zinc/52/91/54/573529154.db2.gz IAMBVSSISXWYOU-IUCAKERBSA-N 0 0 193.202 0.880 10 0 ACAERN NC(=O)[C@@H]1CCc2cccc(O)c2N1 257827573 573529182 /nfs/dbraw/zinc/52/91/82/573529182.db2.gz HXPNKGKYTSMDOK-ZETCQYMHSA-N 0 0 192.218 0.604 10 0 ACAERN O=C([O-])/C=C\NCC12CC[NH+](CC1)C2 715857895 573529273 /nfs/dbraw/zinc/52/92/73/573529273.db2.gz SEISPACTKLHBLC-RJRFIUFISA-N 0 0 196.250 0.270 10 0 ACAERN CCSCc1nc(N)cc(=O)[nH]1 83484444 573530450 /nfs/dbraw/zinc/53/04/50/573530450.db2.gz OMFIHVLFURPYLX-UHFFFAOYSA-N 0 0 185.252 0.605 10 0 ACAERN CN(O)C[C@@H]1CCCS(=O)(=O)C1 257827591 573529290 /nfs/dbraw/zinc/52/92/90/573529290.db2.gz HYHXDTCWTVYMAS-ZETCQYMHSA-N 0 0 193.268 0.132 10 0 ACAERN CCc1cc(C(=O)OC)c(N)[nH]1 107331057 573529297 /nfs/dbraw/zinc/52/92/97/573529297.db2.gz AZBUKPVLSGITEM-UHFFFAOYSA-N 0 0 168.196 0.946 10 0 ACAERN COC(=O)[C@H](ON)c1ccccc1O 257827593 573529328 /nfs/dbraw/zinc/52/93/28/573529328.db2.gz HYJNFDZOKJHFGE-MRVPVSSYSA-N 0 0 197.190 0.497 10 0 ACAERN COC[C@@H](NC(C)(C)C)C(=O)OC 257828042 573529335 /nfs/dbraw/zinc/52/93/35/573529335.db2.gz IEHQBXIXYAOQMG-SSDOTTSWSA-N 0 0 189.255 0.563 10 0 ACAERN COCc1cnn2c(N)ccnc12 259492740 573529337 /nfs/dbraw/zinc/52/93/37/573529337.db2.gz PUFXHQWUWZQQGW-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN OCCc1noc([C@@H]2CCCOC2)n1 258058886 573529350 /nfs/dbraw/zinc/52/93/50/573529350.db2.gz PQLFNOWWEXIFGM-SSDOTTSWSA-N 0 0 198.222 0.498 10 0 ACAERN CCO[C@@H]1CC[C@]([NH3+])(C(=O)[O-])C1 86628539 573529401 /nfs/dbraw/zinc/52/94/01/573529401.db2.gz NKPBZOXVAINMOE-HTRCEHHLSA-N 0 0 173.212 0.358 10 0 ACAERN Nc1ccccc1N1NCCCC1=O 257827587 573529405 /nfs/dbraw/zinc/52/94/05/573529405.db2.gz HYEDKGMMUKUICF-UHFFFAOYSA-N 0 0 191.234 0.900 10 0 ACAERN CC(C)(C)N1C(=O)OC[C@@H]1CCO 258059329 573529409 /nfs/dbraw/zinc/52/94/09/573529409.db2.gz HEGMMONFWQEONN-ZETCQYMHSA-N 0 0 187.239 0.988 10 0 ACAERN NCc1nnc([N-]c2cccnn2)o1 236281666 573529421 /nfs/dbraw/zinc/52/94/21/573529421.db2.gz UWMUGZMCWNXNJB-UHFFFAOYSA-N 0 0 192.182 0.062 10 0 ACAERN COC(=O)c1cc(N)c(O)cn1 107330775 573529436 /nfs/dbraw/zinc/52/94/36/573529436.db2.gz QTAHHCLEBSMVGS-UHFFFAOYSA-N 0 0 168.152 0.156 10 0 ACAERN CCc1c[nH]c(C(N)=O)n1 259111378 573529477 /nfs/dbraw/zinc/52/94/77/573529477.db2.gz PDCCWFWNOMOHSN-UHFFFAOYSA-N 0 0 139.158 0.071 10 0 ACAERN CC(C)(C(=O)[O-])[C@@]1(O)CCC[NH2+]C1 257827984 573529524 /nfs/dbraw/zinc/52/95/24/573529524.db2.gz IBPSWNMCBOAXGG-SECBINFHSA-N 0 0 187.239 0.212 10 0 ACAERN COC(=O)[C@@H](CON)C(F)(F)F 257827419 573529529 /nfs/dbraw/zinc/52/95/29/573529529.db2.gz HUZXUBZQXLBJMH-GSVOUGTGSA-N 0 0 187.117 0.228 10 0 ACAERN COCCC[NH2+]CC[C@H](C)C(=O)[O-] 258753420 573530470 /nfs/dbraw/zinc/53/04/70/573530470.db2.gz XDOPBPCKUXZRKF-QMMMGPOBSA-N 0 0 189.255 0.723 10 0 ACAERN COCCC[C@@]1(C)CNC(=O)O1 258052581 573529565 /nfs/dbraw/zinc/52/95/65/573529565.db2.gz AJVADVDUXRXADN-QMMMGPOBSA-N 0 0 173.212 0.912 10 0 ACAERN BrC12OCC(CO1)CO2 259492836 573529603 /nfs/dbraw/zinc/52/96/03/573529603.db2.gz NHYUPYFYPOGUTL-UHFFFAOYSA-N 0 0 195.012 0.686 10 0 ACAERN Cc1cc(C)c([C@H](N)C(=O)[O-])o1 107331526 573529617 /nfs/dbraw/zinc/52/96/17/573529617.db2.gz QFCLAKCHKKQQFM-LURJTMIESA-N 0 0 169.180 0.981 10 0 ACAERN C[NH2+][C@H]1CCc2sc(N)nc21 107332053 573529647 /nfs/dbraw/zinc/52/96/47/573529647.db2.gz ZQTCYJVYICVFEP-BYPYZUCNSA-N 0 0 169.253 0.932 10 0 ACAERN C[C@H](O)[C@]1(C)CCC(=O)N1 238429883 573529651 /nfs/dbraw/zinc/52/96/51/573529651.db2.gz LNAYVDRGYGEPDG-FSPLSTOPSA-N 0 0 143.186 0.036 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2ccc(O)cc2)[NH2+]1 257827644 573529655 /nfs/dbraw/zinc/52/96/55/573529655.db2.gz IAMBVSSISXWYOU-DTWKUNHWSA-N 0 0 193.202 0.880 10 0 ACAERN CCn1cc([C@H]([NH3+])CO)c(C)n1 107331946 573529662 /nfs/dbraw/zinc/52/96/62/573529662.db2.gz SLJUVUDHQXTQSV-MRVPVSSYSA-N 0 0 169.228 0.204 10 0 ACAERN O=C([O-])C12CC[NH+](CC1)C[C@@H]2F 257827521 573529680 /nfs/dbraw/zinc/52/96/80/573529680.db2.gz HYTOULYTSSLHTG-LURJTMIESA-N 0 0 173.187 0.505 10 0 ACAERN [NH3+]Cc1cnc(OCC(F)F)cn1 130415600 573529684 /nfs/dbraw/zinc/52/96/84/573529684.db2.gz FBJUOANJCQIKJU-UHFFFAOYSA-N 0 0 189.165 0.579 10 0 ACAERN CS[C@H]1CC[C@]([NH3+])(C(N)=O)C1 86630956 573529701 /nfs/dbraw/zinc/52/97/01/573529701.db2.gz ZWGHHCNNTREMMZ-CAHLUQPWSA-N 0 0 174.269 0.085 10 0 ACAERN CCONCC1CCOCC1 78571488 573529719 /nfs/dbraw/zinc/52/97/19/573529719.db2.gz XIADYVACESAIBW-UHFFFAOYSA-N 0 0 159.229 0.954 10 0 ACAERN C[C@@H](O)Cc1coc(CCCO)n1 258051581 573529733 /nfs/dbraw/zinc/52/97/33/573529733.db2.gz PAXKKCXGHAHUOP-SSDOTTSWSA-N 0 0 185.223 0.523 10 0 ACAERN [NH3+]CCCc1nnc(C(=O)[O-])s1 257827509 573529736 /nfs/dbraw/zinc/52/97/36/573529736.db2.gz HYEUCRUWOKNOPG-UHFFFAOYSA-N 0 0 187.224 0.128 10 0 ACAERN COC(=O)[C@]1([NH3+])CC[C@H](SC)C1 86630912 573529804 /nfs/dbraw/zinc/52/98/04/573529804.db2.gz FRZQZOYXNMLUMN-XPUUQOCRSA-N 0 0 189.280 0.772 10 0 ACAERN CC(C)[NH2+]Cc1cnc(C(=O)[O-])cn1 257828056 573530486 /nfs/dbraw/zinc/53/04/86/573530486.db2.gz IFKWTXMJGMJKEE-UHFFFAOYSA-N 0 0 195.222 0.673 10 0 ACAERN [NH3+]Cc1nccnc1OCC(F)F 130414038 573529820 /nfs/dbraw/zinc/52/98/20/573529820.db2.gz GEIDCYUITOOVHR-UHFFFAOYSA-N 0 0 189.165 0.579 10 0 ACAERN CC(=O)CN1OC2(CCC2)CC1=O 257827875 573529822 /nfs/dbraw/zinc/52/98/22/573529822.db2.gz HZNAOYGOIBSEIH-UHFFFAOYSA-N 0 0 183.207 0.662 10 0 ACAERN C[C@@H](O)CCC(=O)C(C)(C)O 238429209 573529828 /nfs/dbraw/zinc/52/98/28/573529828.db2.gz XALLRQOUMGKPLK-ZCFIWIBFSA-N 0 0 160.213 0.487 10 0 ACAERN C=C=C[C@H](O)[C@@H](C)O 238430110 573529840 /nfs/dbraw/zinc/52/98/40/573529840.db2.gz AUNNHCAKQWSVNY-RITPCOANSA-N 0 0 114.144 0.069 10 0 ACAERN C[NH2+][C@@H]1CCc2sc(N)nc21 107332051 573529870 /nfs/dbraw/zinc/52/98/70/573529870.db2.gz ZQTCYJVYICVFEP-SCSAIBSYSA-N 0 0 169.253 0.932 10 0 ACAERN COC(=O)[C@@](C)(O)COCC(F)F 130403442 573529899 /nfs/dbraw/zinc/52/98/99/573529899.db2.gz SHUZCOQCEWHIAR-ZETCQYMHSA-N 0 0 198.165 0.192 10 0 ACAERN CS(=O)(=O)n1ccc(C=O)c1 107333335 573529924 /nfs/dbraw/zinc/52/99/24/573529924.db2.gz SUIBZQGJVHXQLX-UHFFFAOYSA-N 0 0 173.193 0.108 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](SC)C1 86630989 573529951 /nfs/dbraw/zinc/52/99/51/573529951.db2.gz SVAIXDZXLATHIE-XPUUQOCRSA-N 0 0 189.280 0.945 10 0 ACAERN C[C@H]([NH+](C)C)C1(C(=O)[O-])COC1 259490814 573529977 /nfs/dbraw/zinc/52/99/77/573529977.db2.gz LDIRGUMCCXRIPN-LURJTMIESA-N 0 0 173.212 0.038 10 0 ACAERN C[C@@](O)(CON)c1ccccc1O 257827465 573529978 /nfs/dbraw/zinc/52/99/78/573529978.db2.gz HWOJFFRZURQGPQ-SECBINFHSA-N 0 0 183.207 0.490 10 0 ACAERN C[NH2+][C@@]1(C(N)=O)CC[C@H](SC)C1 86631053 573529980 /nfs/dbraw/zinc/52/99/80/573529980.db2.gz NVYORELVDHCQLY-XPUUQOCRSA-N 0 0 188.296 0.345 10 0 ACAERN C[C@H](O)Cc1coc(CCCO)n1 258051582 573530011 /nfs/dbraw/zinc/53/00/11/573530011.db2.gz PAXKKCXGHAHUOP-ZETCQYMHSA-N 0 0 185.223 0.523 10 0 ACAERN C[C@H](O)[C@](C)(O)c1ccncc1 238429376 573530027 /nfs/dbraw/zinc/53/00/27/573530027.db2.gz LPBNEPYMKYPURT-CBAPKCEASA-N 0 0 167.208 0.670 10 0 ACAERN CC1(C)NC(=O)CC[C@H]1[NH2+]C1COC1 306501514 573530061 /nfs/dbraw/zinc/53/00/61/573530061.db2.gz GUMXDXRLNWJGFH-MRVPVSSYSA-N 0 0 198.266 0.032 10 0 ACAERN CCN(CNN)c1ccccc1 258755375 573530070 /nfs/dbraw/zinc/53/00/70/573530070.db2.gz XGMVPHPCLXTLJF-UHFFFAOYSA-N 0 0 165.240 0.934 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2ccc(O)cc2)[NH2+]1 257827646 573530108 /nfs/dbraw/zinc/53/01/08/573530108.db2.gz IAMBVSSISXWYOU-RKDXNWHRSA-N 0 0 193.202 0.880 10 0 ACAERN CN(C)C(=O)C1CCC(CO)CC1 258759673 573530111 /nfs/dbraw/zinc/53/01/11/573530111.db2.gz OVLAOPGKNBXGJN-UHFFFAOYSA-N 0 0 185.267 0.873 10 0 ACAERN CCn1cc([C@H](O)C[NH3+])c(C)n1 107331942 573530125 /nfs/dbraw/zinc/53/01/25/573530125.db2.gz YFXCPGVKOFXWLH-MRVPVSSYSA-N 0 0 169.228 0.204 10 0 ACAERN CCS[C@H]1CC[C@@]([NH3+])(C(N)=O)C1 86629899 573530339 /nfs/dbraw/zinc/53/03/39/573530339.db2.gz BOHVAHVIAMBVLF-XPUUQOCRSA-N 0 0 188.296 0.475 10 0 ACAERN O=C1NC[C@H]([C@H]2CCCS2)O1 258059444 573530340 /nfs/dbraw/zinc/53/03/40/573530340.db2.gz AOTHZLZMZVMOSX-PHDIDXHHSA-N 0 0 173.237 0.990 10 0 ACAERN CCc1nc2c(c(OC)n1)CNC2 257827421 573530133 /nfs/dbraw/zinc/53/01/33/573530133.db2.gz HVBGTYUUJXGYGB-UHFFFAOYSA-N 0 0 179.223 0.651 10 0 ACAERN C[C@H](C1=CCC=C1)[C@@H](O)CO 238429371 573530136 /nfs/dbraw/zinc/53/01/36/573530136.db2.gz CRSCYNHLGFMPHG-APPZFPTMSA-N 0 0 154.209 0.862 10 0 ACAERN CO[P@](C)(=O)CCC(N)=O 238429645 573530342 /nfs/dbraw/zinc/53/03/42/573530342.db2.gz RDCGCXPAGRFZAJ-JTQLQIEISA-N 0 0 165.129 0.416 10 0 ACAERN C[C@@H](O)[C@@H](O)CNc1ccccc1 238430284 573530185 /nfs/dbraw/zinc/53/01/85/573530185.db2.gz IDGRPVTWCDVVAT-SCZZXKLOSA-N 0 0 181.235 0.840 10 0 ACAERN COC(=O)[C@H](CON)C(F)(F)F 257827420 573530196 /nfs/dbraw/zinc/53/01/96/573530196.db2.gz HUZXUBZQXLBJMH-VKHMYHEASA-N 0 0 187.117 0.228 10 0 ACAERN CCn1cc([C@@H](O)C[NH3+])c(C)n1 107331944 573530302 /nfs/dbraw/zinc/53/03/02/573530302.db2.gz YFXCPGVKOFXWLH-QMMMGPOBSA-N 0 0 169.228 0.204 10 0 ACAERN CCC[C@H](CO)CS(C)(=O)=O 258051887 573530221 /nfs/dbraw/zinc/53/02/21/573530221.db2.gz HQYNTUNYDCLDSM-SSDOTTSWSA-N 0 0 180.269 0.440 10 0 ACAERN C[C@H](O)[C@](C)(O)[C@@H](O)c1ccccc1 238429244 573530244 /nfs/dbraw/zinc/53/02/44/573530244.db2.gz AREHHJUZXCRXJF-LSJOCFKGSA-N 0 0 196.246 0.852 10 0 ACAERN C[C@@H]1SC[C@H](CC(=O)[O-])[C@@H]1[NH3+] 238430007 573530273 /nfs/dbraw/zinc/53/02/73/573530273.db2.gz JBBYCKBPECVTKV-KZLJYQGOSA-N 0 0 175.253 0.540 10 0 ACAERN CC(C)n1cnc([C@H](O)C[NH3+])c1 107331959 573530279 /nfs/dbraw/zinc/53/02/79/573530279.db2.gz GSIJMAOOSNATIH-MRVPVSSYSA-N 0 0 169.228 0.456 10 0 ACAERN COC(=O)[C@@]1([NH3+])CC[C@H](SC)C1 86630914 573530282 /nfs/dbraw/zinc/53/02/82/573530282.db2.gz FRZQZOYXNMLUMN-POYBYMJQSA-N 0 0 189.280 0.772 10 0 ACAERN C[C@H](CO)C1=NOCC1 238430238 573530756 /nfs/dbraw/zinc/53/07/56/573530756.db2.gz AAHIUYDEYUAMBO-RXMQYKEDSA-N 0 0 129.159 0.391 10 0 ACAERN NOC[C@H]1Cc2c(O)cccc2N1 258052400 573530834 /nfs/dbraw/zinc/53/08/34/573530834.db2.gz FULHGONICSBGKJ-ZCFIWIBFSA-N 0 0 180.207 0.619 10 0 ACAERN C[NH2+][C@@H](CC(C)C)[C@@H](N)C(=O)[O-] 259490784 573530857 /nfs/dbraw/zinc/53/08/57/573530857.db2.gz RHLCCLSMZYYUMI-NKWVEPMBSA-N 0 0 174.244 0.032 10 0 ACAERN C[C@@H]1CC=CC[C@@H]1[C@@H]([NH3+])C(N)=O 238429644 573530863 /nfs/dbraw/zinc/53/08/63/573530863.db2.gz WZRNDJHDQAZOJY-GJMOJQLCSA-N 0 0 168.240 0.401 10 0 ACAERN CCO[C@@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 86628546 573530870 /nfs/dbraw/zinc/53/08/70/573530870.db2.gz NKPBZOXVAINMOE-SVRRBLITSA-N 0 0 173.212 0.358 10 0 ACAERN C[C@@H]1SC[C@@H](O)C[C@@H]1O 238429316 573530898 /nfs/dbraw/zinc/53/08/98/573530898.db2.gz IKJKLSATWHWLNK-ZLUOBGJFSA-N 0 0 148.227 0.234 10 0 ACAERN COCc1cccc([C@H]([NH3+])CO)c1F 258058974 573531236 /nfs/dbraw/zinc/53/12/36/573531236.db2.gz HKKLPBZVFNGIHC-SECBINFHSA-N 0 0 199.225 0.964 10 0 ACAERN OCCc1noc([C@H]2CCCOC2)n1 258058889 573530945 /nfs/dbraw/zinc/53/09/45/573530945.db2.gz PQLFNOWWEXIFGM-ZETCQYMHSA-N 0 0 198.222 0.498 10 0 ACAERN CCN1CC(n2nccc2C(C)=O)C1 257827234 573530952 /nfs/dbraw/zinc/53/09/52/573530952.db2.gz HXFQMFZVPZTJIK-UHFFFAOYSA-N 0 0 193.250 0.962 10 0 ACAERN O=C1NC[C@H](Cc2ccco2)O1 258405069 573530958 /nfs/dbraw/zinc/53/09/58/573530958.db2.gz NWAOVXXNYAHEBQ-ZETCQYMHSA-N 0 0 167.164 0.931 10 0 ACAERN CO[P@](C)(=O)OC[C@@H](C)O 238429754 573530978 /nfs/dbraw/zinc/53/09/78/573530978.db2.gz HXGLAKFUDLWWNZ-FWOIEVBISA-N 0 0 168.129 0.853 10 0 ACAERN C[NH2+]Cc1cnn2cc(C)cnc12 107335366 573530983 /nfs/dbraw/zinc/53/09/83/573530983.db2.gz XQQJMHLVVGJGTN-UHFFFAOYSA-N 0 0 176.223 0.757 10 0 ACAERN OC[C@H](O)c1ccccc1CNO 258059126 573531321 /nfs/dbraw/zinc/53/13/21/573531321.db2.gz LDXALBPJACBWOJ-VIFPVBQESA-N 0 0 183.207 0.191 10 0 ACAERN CC(C)n1cnc([C@@H]([NH3+])CO)c1 107331966 573531028 /nfs/dbraw/zinc/53/10/28/573531028.db2.gz HZKAGYYQNAJGPZ-ZETCQYMHSA-N 0 0 169.228 0.456 10 0 ACAERN CCc1ncc(OC[C@H](C)O)cn1 258756158 573531037 /nfs/dbraw/zinc/53/10/37/573531037.db2.gz WPAQXSYBSVDWHE-ZETCQYMHSA-N 0 0 182.223 0.799 10 0 ACAERN CCSCc1ncnc(N)n1 83486416 573531088 /nfs/dbraw/zinc/53/10/88/573531088.db2.gz CFNPCOGIEYTLBJ-UHFFFAOYSA-N 0 0 170.241 0.707 10 0 ACAERN O=C1NC[C@@H](Cc2ccco2)O1 258405068 573531093 /nfs/dbraw/zinc/53/10/93/573531093.db2.gz NWAOVXXNYAHEBQ-SSDOTTSWSA-N 0 0 167.164 0.931 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@@H](NN)c1cnccn1 689964954 573531097 /nfs/dbraw/zinc/53/10/97/573531097.db2.gz XDTGUQHIBBPCSY-NBEYISGCSA-N 0 0 194.238 0.016 10 0 ACAERN C[C@H](C1C=CC=C1)[C@@H](O)CO 238429365 573531104 /nfs/dbraw/zinc/53/11/04/573531104.db2.gz AQINVPOIOGABMA-APPZFPTMSA-N 0 0 154.209 0.718 10 0 ACAERN CO[C@@]1(CC(=O)[O-])CC[N@H+](C)C1 107333366 573531115 /nfs/dbraw/zinc/53/11/15/573531115.db2.gz VBXMXRLPKOKVDT-MRVPVSSYSA-N 0 0 173.212 0.182 10 0 ACAERN CC(C)n1cnc([C@@H](O)C[NH3+])c1 107331961 573531155 /nfs/dbraw/zinc/53/11/55/573531155.db2.gz GSIJMAOOSNATIH-QMMMGPOBSA-N 0 0 169.228 0.456 10 0 ACAERN CC(=O)[C@H]1C(=O)NCC[C@H]1C 238430027 573531171 /nfs/dbraw/zinc/53/11/71/573531171.db2.gz UMCSLXZGENZOEQ-VDTYLAMSSA-N 0 0 155.197 0.348 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](SC)C1 86630985 573531191 /nfs/dbraw/zinc/53/11/91/573531191.db2.gz SVAIXDZXLATHIE-POYBYMJQSA-N 0 0 189.280 0.945 10 0 ACAERN CCC[NH2+]CC1(C(=O)[O-])CC1 258753499 573531198 /nfs/dbraw/zinc/53/11/98/573531198.db2.gz XFPOVBSMECMLBV-UHFFFAOYSA-N 0 0 157.213 0.851 10 0 ACAERN C[C@H]([NH3+])Cc1cc(O)ccc1C(=O)[O-] 238430292 573531200 /nfs/dbraw/zinc/53/12/00/573531200.db2.gz KCIPKGLTDRTYMG-LURJTMIESA-N 0 0 195.218 0.980 10 0 ACAERN COCc1cccc([C@@H]([NH3+])CO)c1F 258058975 573531274 /nfs/dbraw/zinc/53/12/74/573531274.db2.gz HKKLPBZVFNGIHC-VIFPVBQESA-N 0 0 199.225 0.964 10 0 ACAERN C/C(=C\CO)[C@H](C)CO 238429854 573531309 /nfs/dbraw/zinc/53/13/09/573531309.db2.gz KHYFJLXLVHVEFG-XUTFHDRNSA-N 0 0 130.187 0.553 10 0 ACAERN C[C@H](C1=CC=CC1)[C@@H](O)CO 238429363 573531904 /nfs/dbraw/zinc/53/19/04/573531904.db2.gz HAYCJGDMNYWOFA-APPZFPTMSA-N 0 0 154.209 0.862 10 0 ACAERN OC[C@H]1COc2ccc(O)cc2C1 257828122 573531748 /nfs/dbraw/zinc/53/17/48/573531748.db2.gz IDKXPUNJJDVFJZ-ZETCQYMHSA-N 0 0 180.203 0.936 10 0 ACAERN CS[C@H]1CC[C@]([NH3+])(C(=O)[O-])C1 86630998 573531753 /nfs/dbraw/zinc/53/17/53/573531753.db2.gz AVXVQGAHHWVPJU-CAHLUQPWSA-N 0 0 175.253 0.684 10 0 ACAERN Nc1cc(O)ccc1C(=O)CCCO 257828445 573531756 /nfs/dbraw/zinc/53/17/56/573531756.db2.gz IIDAYOOETPTONC-UHFFFAOYSA-N 0 0 195.218 0.930 10 0 ACAERN CO[C@@H]1C[C@H]1[C@@H](NN)c1cnccn1 689964953 573531824 /nfs/dbraw/zinc/53/18/24/573531824.db2.gz XDTGUQHIBBPCSY-FTLITQJKSA-N 0 0 194.238 0.016 10 0 ACAERN CNC(=O)N(C)CCc1ccc[nH]1 258758156 573531838 /nfs/dbraw/zinc/53/18/38/573531838.db2.gz VFCQPKSIUKCJIY-UHFFFAOYSA-N 0 0 181.239 0.828 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H]([NH+](C)C)C1 86625545 573531848 /nfs/dbraw/zinc/53/18/48/573531848.db2.gz SVUTWPPAGUYRTR-CBAPKCEASA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H](CC[NH2+]C1CC1)C(=O)[O-] 258755525 573531860 /nfs/dbraw/zinc/53/18/60/573531860.db2.gz XIRXSZZOAJJVEU-ZCFIWIBFSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H](CO)C1=NC(C)(C)CO1 238430225 573533063 /nfs/dbraw/zinc/53/30/63/573533063.db2.gz KFVPXJILZMRAAM-ZCFIWIBFSA-N 0 0 157.213 0.822 10 0 ACAERN OCC[C@H](CO)Nc1cccs1 258753289 573534354 /nfs/dbraw/zinc/53/43/54/573534354.db2.gz OVZKOAYMUOMSBP-SSDOTTSWSA-N 0 0 187.264 0.903 10 0 ACAERN OC[C@@H]1COc2ccc(O)cc2C1 257828121 573534621 /nfs/dbraw/zinc/53/46/21/573534621.db2.gz IDKXPUNJJDVFJZ-SSDOTTSWSA-N 0 0 180.203 0.936 10 0 ACAERN CS[C@@H]1CC[C@]([NH3+])(C(=O)[O-])C1 86630996 573532749 /nfs/dbraw/zinc/53/27/49/573532749.db2.gz AVXVQGAHHWVPJU-IYSWYEEDSA-N 0 0 175.253 0.684 10 0 ACAERN C[C@@H]1CCN2CCC(=O)[C@@H]12 238429527 573532765 /nfs/dbraw/zinc/53/27/65/573532765.db2.gz NOEABJDETDOPIZ-HTRCEHHLSA-N 0 0 139.198 0.670 10 0 ACAERN CN1N[C@@H](c2cccc(O)c2)CC1=O 257828460 573532823 /nfs/dbraw/zinc/53/28/23/573532823.db2.gz IIQHUBFJULGRDJ-SECBINFHSA-N 0 0 192.218 0.800 10 0 ACAERN CCS[C@@H]1CC[C@@]([NH3+])(C(N)=O)C1 86629896 573532826 /nfs/dbraw/zinc/53/28/26/573532826.db2.gz BOHVAHVIAMBVLF-SVRRBLITSA-N 0 0 188.296 0.475 10 0 ACAERN C[NH2+][C@@]1(C(N)=O)CC[C@@H](SC)C1 86631060 573532834 /nfs/dbraw/zinc/53/28/34/573532834.db2.gz NVYORELVDHCQLY-SVRRBLITSA-N 0 0 188.296 0.345 10 0 ACAERN CCS[C@H]1CC[C@]([NH3+])(C(N)=O)C1 86629893 573532842 /nfs/dbraw/zinc/53/28/42/573532842.db2.gz BOHVAHVIAMBVLF-POYBYMJQSA-N 0 0 188.296 0.475 10 0 ACAERN CC(C)OC(=O)CNC1(CO)CC1 126406876 573532851 /nfs/dbraw/zinc/53/28/51/573532851.db2.gz LVZXFYJFOAJZIL-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN O=COCCCCCCO 33611323 573532870 /nfs/dbraw/zinc/53/28/70/573532870.db2.gz ZDLOJUDFCVYMAE-UHFFFAOYSA-N 0 0 146.186 0.712 10 0 ACAERN CC[C@@](C)(OC)[C@H](N)c1ncn(C)n1 714711331 573532873 /nfs/dbraw/zinc/53/28/73/573532873.db2.gz ADFDVNJIAKZIIB-VXNVDRBHSA-N 0 0 198.270 0.630 10 0 ACAERN CNCc1nncc(CC(C)C)n1 257828614 573532893 /nfs/dbraw/zinc/53/28/93/573532893.db2.gz IMCDFOZYOGIHJQ-UHFFFAOYSA-N 0 0 180.255 0.790 10 0 ACAERN CC[C@](C)(O)CCS(C)(=O)=O 83503259 573532928 /nfs/dbraw/zinc/53/29/28/573532928.db2.gz YUEAUXASIFBVFW-ZETCQYMHSA-N 0 0 180.269 0.582 10 0 ACAERN NOC[C@@H](CO)c1cccc(O)c1 257828648 573532936 /nfs/dbraw/zinc/53/29/36/573532936.db2.gz INPKUKQSKDOQPZ-MRVPVSSYSA-N 0 0 183.207 0.358 10 0 ACAERN [NH3+][C@H](C1CC1)C1(C(=O)[O-])CC1 259492167 573535255 /nfs/dbraw/zinc/53/52/55/573535255.db2.gz YAFAGWMTFFOLRD-ZCFIWIBFSA-N 0 0 155.197 0.589 10 0 ACAERN c1nc2c(c(NCC3CC3)n1)CNC2 259488924 573532955 /nfs/dbraw/zinc/53/29/55/573532955.db2.gz PHRLQJSEDWDIML-UHFFFAOYSA-N 0 0 190.250 0.902 10 0 ACAERN NC(=O)[C@@]1([NH3+])CC[C@H](OC2CCC2)C1 86629009 573532968 /nfs/dbraw/zinc/53/29/68/573532968.db2.gz GZPXDGZADUTJOS-WCBMZHEXSA-N 0 0 198.266 0.291 10 0 ACAERN C[C@@H]([NH+](C)C)C1(C(=O)[O-])COC1 259490818 573532975 /nfs/dbraw/zinc/53/29/75/573532975.db2.gz LDIRGUMCCXRIPN-ZCFIWIBFSA-N 0 0 173.212 0.038 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H]([NH+](C)C)C1 86625542 573532991 /nfs/dbraw/zinc/53/29/91/573532991.db2.gz SVUTWPPAGUYRTR-IONNQARKSA-N 0 0 186.255 0.143 10 0 ACAERN OCCc1nc(CO)c2n1CCCC2 259491099 573532992 /nfs/dbraw/zinc/53/29/92/573532992.db2.gz PJJHKCRSINBRJO-UHFFFAOYSA-N 0 0 196.250 0.247 10 0 ACAERN COCCNC(=O)[C@H](CO)C(C)C 258756783 573533007 /nfs/dbraw/zinc/53/30/07/573533007.db2.gz OQWCLPQSBLRMOS-MRVPVSSYSA-N 0 0 189.255 0.014 10 0 ACAERN CC1=N[C@](C)([C@H](C)O)O[C@@H]1C 238430329 573533028 /nfs/dbraw/zinc/53/30/28/573533028.db2.gz NPWNWJUEQVYXIZ-CSMHCCOUSA-N 0 0 157.213 0.963 10 0 ACAERN Cc1ccc([C@H](CO)CON)cc1 257828568 573533033 /nfs/dbraw/zinc/53/30/33/573533033.db2.gz IJCCXOJHWGQPAH-SNVBAGLBSA-N 0 0 181.235 0.961 10 0 ACAERN C[C@H](O)[C@@]1(C)C(=O)OC[C@@H]1C 238430380 573533106 /nfs/dbraw/zinc/53/31/06/573533106.db2.gz ULVVAJPNWWIRJH-HAFWLYHUSA-N 0 0 158.197 0.566 10 0 ACAERN CC(=O)N[C@H]1C=CO[C@H](C)C1 238429399 573533120 /nfs/dbraw/zinc/53/31/20/573533120.db2.gz XVSJLPIHAMNKQS-SVRRBLITSA-N 0 0 155.197 0.814 10 0 ACAERN C[C@@H]([NH3+])Cc1cc(N)cc(C(=O)[O-])c1 238430431 573533129 /nfs/dbraw/zinc/53/31/29/573533129.db2.gz DXUWXEVOPMGWRD-ZCFIWIBFSA-N 0 0 194.234 0.857 10 0 ACAERN [NH3+]Cc1ccnnc1OCC(F)F 130416063 573533184 /nfs/dbraw/zinc/53/31/84/573533184.db2.gz FGCZZHNIVOKAQW-UHFFFAOYSA-N 0 0 189.165 0.579 10 0 ACAERN C[C@@]1([C@H]2CCCCO2)CNC(=O)CO1 258754538 573533185 /nfs/dbraw/zinc/53/31/85/573533185.db2.gz ZTHRKXCYXGQNND-SCZZXKLOSA-N 0 0 199.250 0.461 10 0 ACAERN CCC[N@H+](C)C[C@H](O)CCC(=O)[O-] 258755379 573533190 /nfs/dbraw/zinc/53/31/90/573533190.db2.gz AJXABFHTQJDAHH-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN C[NH2+][C@]1(C(N)=O)CC[C@@H](SC)C1 86631057 573533218 /nfs/dbraw/zinc/53/32/18/573533218.db2.gz NVYORELVDHCQLY-HTRCEHHLSA-N 0 0 188.296 0.345 10 0 ACAERN COc1ccn2nc(CCO)nc2c1 258055440 573533235 /nfs/dbraw/zinc/53/32/35/573533235.db2.gz UEUAQLCFLOXLCW-UHFFFAOYSA-N 0 0 193.206 0.273 10 0 ACAERN ONCc1cc(O)cc2c1OCCO2 258053622 573533250 /nfs/dbraw/zinc/53/32/50/573533250.db2.gz KTGBLLRPLWZYSG-UHFFFAOYSA-N 0 0 197.190 0.642 10 0 ACAERN NO[C@H]1CCCCC1=O 257828335 573533268 /nfs/dbraw/zinc/53/32/68/573533268.db2.gz IHSXLPONUXHNHE-LURJTMIESA-N 0 0 129.159 0.388 10 0 ACAERN CC(=O)CN1C(=O)CC2(CCC2)N1C 257828499 573533271 /nfs/dbraw/zinc/53/32/71/573533271.db2.gz IJOUMHKTQUYBFO-UHFFFAOYSA-N 0 0 196.250 0.577 10 0 ACAERN CC[C@](C)(OC)[C@@H](N)c1ncn(C)n1 714711329 573533299 /nfs/dbraw/zinc/53/32/99/573533299.db2.gz ADFDVNJIAKZIIB-CBAPKCEASA-N 0 0 198.270 0.630 10 0 ACAERN CCC[N@H+](C)C[C@@H](O)CCC(=O)[O-] 258755384 573533330 /nfs/dbraw/zinc/53/33/30/573533330.db2.gz AJXABFHTQJDAHH-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN C[C@H]1CCCC[C@@]1(O)C(=O)CO 238430144 573533347 /nfs/dbraw/zinc/53/33/47/573533347.db2.gz PCCBDBVNXDTXHT-CBAPKCEASA-N 0 0 172.224 0.489 10 0 ACAERN CC1(C)NC(=O)CC[C@@H]1[NH2+]C1COC1 306501521 573533351 /nfs/dbraw/zinc/53/33/51/573533351.db2.gz GUMXDXRLNWJGFH-QMMMGPOBSA-N 0 0 198.266 0.032 10 0 ACAERN O=C1CNCCN1c1ccccc1O 258055118 573533382 /nfs/dbraw/zinc/53/33/82/573533382.db2.gz IPCHSTPVDZQMCW-UHFFFAOYSA-N 0 0 192.218 0.328 10 0 ACAERN C[C@H]([NH3+])Cc1cc(N)ccc1C(=O)[O-] 238430128 573533492 /nfs/dbraw/zinc/53/34/92/573533492.db2.gz FATZLXYOCPEMIV-LURJTMIESA-N 0 0 194.234 0.857 10 0 ACAERN CC(=O)CN1CCCC(=O)N1C1CC1 257828087 573533496 /nfs/dbraw/zinc/53/34/96/573533496.db2.gz IGIMSWOXXFFQPB-UHFFFAOYSA-N 0 0 196.250 0.577 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CC[C@@H](OC2CCC2)C1 86629070 573533503 /nfs/dbraw/zinc/53/35/03/573533503.db2.gz HNXYPYJUEIHJMP-PSASIEDQSA-N 0 0 199.250 0.890 10 0 ACAERN C[N@@H+]1CC[C@@H](n2cc([O-])cn2)C1 258055407 573533504 /nfs/dbraw/zinc/53/35/04/573533504.db2.gz UXMHYUAHUPBYDF-SSDOTTSWSA-N 0 0 167.212 0.465 10 0 ACAERN CC(C)SCc1nc(N)cc(=O)[nH]1 83488380 573533508 /nfs/dbraw/zinc/53/35/08/573533508.db2.gz OUNYXLQBUXAAPK-UHFFFAOYSA-N 0 0 199.279 0.994 10 0 ACAERN CC(=O)[C@@H]1C(=O)NCC[C@H]1C 238430105 573533515 /nfs/dbraw/zinc/53/35/15/573533515.db2.gz UMCSLXZGENZOEQ-IYSWYEEDSA-N 0 0 155.197 0.348 10 0 ACAERN CN1N[C@H](c2cccc(O)c2)CC1=O 257828461 573533532 /nfs/dbraw/zinc/53/35/32/573533532.db2.gz IIQHUBFJULGRDJ-VIFPVBQESA-N 0 0 192.218 0.800 10 0 ACAERN c1c[nH]c(CNc2nnns2)c1 258758523 573533593 /nfs/dbraw/zinc/53/35/93/573533593.db2.gz ALYZOVLKSKCHFD-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN CCCCC[NH2+]C[C@@H](NC)C(=O)[O-] 258757723 573533600 /nfs/dbraw/zinc/53/36/00/573533600.db2.gz XPKCHNOOTHAQHS-MRVPVSSYSA-N 0 0 188.271 0.439 10 0 ACAERN NOC[C@@H]1CNc2ccc(O)cc21 258052998 573533603 /nfs/dbraw/zinc/53/36/03/573533603.db2.gz LFWOWUHUNGIRHN-LURJTMIESA-N 0 0 180.207 0.792 10 0 ACAERN CO[P@](C)(=O)OC[C@H](C)O 238429769 573533613 /nfs/dbraw/zinc/53/36/13/573533613.db2.gz HXGLAKFUDLWWNZ-RRAGMBSWSA-N 0 0 168.129 0.853 10 0 ACAERN C[C@H](O)[C@](C)(O)C(F)(F)F 238429083 573533633 /nfs/dbraw/zinc/53/36/33/573533633.db2.gz XWUYXCJSDRUXHC-IMJSIDKUSA-N 0 0 158.119 0.681 10 0 ACAERN O=C1O[C@H]2CCC[C@H]2CN1CCCO 257828778 573533656 /nfs/dbraw/zinc/53/36/56/573533656.db2.gz GPRWNDODLBIFOY-IUCAKERBSA-N 0 0 199.250 0.990 10 0 ACAERN NC(=O)[C@@]1([NH3+])CC[C@@H](OC2CCC2)C1 86629006 573533659 /nfs/dbraw/zinc/53/36/59/573533659.db2.gz GZPXDGZADUTJOS-PSASIEDQSA-N 0 0 198.266 0.291 10 0 ACAERN NOCCc1cc2c(cc1O)OCO2 258053750 573533678 /nfs/dbraw/zinc/53/36/78/573533678.db2.gz KWCSDRJFZLAJBE-UHFFFAOYSA-N 0 0 197.190 0.554 10 0 ACAERN CC[C@@](C)(O)CCS(C)(=O)=O 83503260 573533702 /nfs/dbraw/zinc/53/37/02/573533702.db2.gz YUEAUXASIFBVFW-SSDOTTSWSA-N 0 0 180.269 0.582 10 0 ACAERN C[NH+](C)[C@H]([C@@H](N)C(=O)[O-])C(C)(C)C 259497393 573533713 /nfs/dbraw/zinc/53/37/13/573533713.db2.gz LMKPKABBRUMTLK-RNFRBKRXSA-N 0 0 188.271 0.375 10 0 ACAERN CCN(CC)c1nc(C(=N)N)co1 107344745 573533778 /nfs/dbraw/zinc/53/37/78/573533778.db2.gz XLLURHYUNLDWEH-UHFFFAOYSA-N 0 0 182.227 0.805 10 0 ACAERN CCOC(=O)CC(=O)[C@@H](C)CO 238255551 573533781 /nfs/dbraw/zinc/53/37/81/573533781.db2.gz HWGBHRNKVUCNRG-LURJTMIESA-N 0 0 174.196 0.137 10 0 ACAERN CO[C@H](CN(C)N)C1CCCC1 257828598 573533791 /nfs/dbraw/zinc/53/37/91/573533791.db2.gz ILIFLTXGUXQQOR-SECBINFHSA-N 0 0 172.272 0.997 10 0 ACAERN C[C@H](CO)C1OCCCO1 238430323 573534127 /nfs/dbraw/zinc/53/41/27/573534127.db2.gz COWADQXDAMPEIB-ZCFIWIBFSA-N 0 0 146.186 0.378 10 0 ACAERN C[C@H]([NH3+])Cc1cc(O)cc(C(=O)[O-])c1 238430239 573533818 /nfs/dbraw/zinc/53/38/18/573533818.db2.gz ZKRLUQOQPWMHRN-LURJTMIESA-N 0 0 195.218 0.980 10 0 ACAERN COCCC[NH2+]CC[C@@H](C)C(=O)[O-] 258753418 573533832 /nfs/dbraw/zinc/53/38/32/573533832.db2.gz XDOPBPCKUXZRKF-MRVPVSSYSA-N 0 0 189.255 0.723 10 0 ACAERN NO[C@@H]1CCCCC1=O 257828336 573533845 /nfs/dbraw/zinc/53/38/45/573533845.db2.gz IHSXLPONUXHNHE-ZCFIWIBFSA-N 0 0 129.159 0.388 10 0 ACAERN CCN1N[C@@H](C)CC1=O 257828323 573533852 /nfs/dbraw/zinc/53/38/52/573533852.db2.gz IGYNTZHMHVQBAK-YFKPBYRVSA-N 0 0 128.175 0.132 10 0 ACAERN C[NH+](C)[C@@H]([C@@H](N)C(=O)[O-])C(C)(C)C 259497396 573533876 /nfs/dbraw/zinc/53/38/76/573533876.db2.gz LMKPKABBRUMTLK-RQJHMYQMSA-N 0 0 188.271 0.375 10 0 ACAERN CCN1N[C@H](C)CC1=O 257828322 573533932 /nfs/dbraw/zinc/53/39/32/573533932.db2.gz IGYNTZHMHVQBAK-RXMQYKEDSA-N 0 0 128.175 0.132 10 0 ACAERN O=CN1CCN(c2ccccn2)CC1 78582415 573534133 /nfs/dbraw/zinc/53/41/33/573534133.db2.gz ZRTYTTTXTWFPBW-UHFFFAOYSA-N 0 0 191.234 0.360 10 0 ACAERN CC(C)Oc1ncncc1C(N)=[NH2+] 107340501 573534135 /nfs/dbraw/zinc/53/41/35/573534135.db2.gz HQSUTOXOJHJEMH-UHFFFAOYSA-N 0 0 180.211 0.548 10 0 ACAERN CC(=O)CN1O[C@@H](C2CCC2)CC1=O 257828919 573534138 /nfs/dbraw/zinc/53/41/38/573534138.db2.gz IMLPZKMRCNIBAS-SECBINFHSA-N 0 0 197.234 0.908 10 0 ACAERN C[C@@H](O)CN1OC(C)(C)CC1=O 257828609 573534006 /nfs/dbraw/zinc/53/40/06/573534006.db2.gz ILUSKJZKBVFDGM-ZCFIWIBFSA-N 0 0 173.212 0.310 10 0 ACAERN NCc1nnc([N-]c2ncccn2)o1 236281713 573534017 /nfs/dbraw/zinc/53/40/17/573534017.db2.gz LAUPOZQKZOWWCS-UHFFFAOYSA-N 0 0 192.182 0.062 10 0 ACAERN CCCS(=O)(=O)[C@H](CO)C(C)C 259104200 573534088 /nfs/dbraw/zinc/53/40/88/573534088.db2.gz AABHKQPFNILKEF-MRVPVSSYSA-N 0 0 194.296 0.828 10 0 ACAERN CO[C@@H]1C[C@H]1[C@H](NN)c1cnccn1 689964956 573534092 /nfs/dbraw/zinc/53/40/92/573534092.db2.gz XDTGUQHIBBPCSY-VDAHYXPESA-N 0 0 194.238 0.016 10 0 ACAERN NOC[C@H]1CNc2ccc(O)cc21 258053003 573534098 /nfs/dbraw/zinc/53/40/98/573534098.db2.gz LFWOWUHUNGIRHN-ZCFIWIBFSA-N 0 0 180.207 0.792 10 0 ACAERN COC(=O)c1ccccc1NCNN 258759275 573534149 /nfs/dbraw/zinc/53/41/49/573534149.db2.gz XPRDPRYCPNEOCM-UHFFFAOYSA-N 0 0 195.222 0.306 10 0 ACAERN COc1cnccc1[C@H]([NH3+])C(=O)[O-] 107343633 573534176 /nfs/dbraw/zinc/53/41/76/573534176.db2.gz IZKSCKZHKXEOMK-ZETCQYMHSA-N 0 0 182.179 0.175 10 0 ACAERN CS(=O)(=O)c1cnc2[nH]ccc2n1 258054361 573534246 /nfs/dbraw/zinc/53/42/46/573534246.db2.gz RSAPROLZZNJMRS-UHFFFAOYSA-N 0 0 197.219 0.361 10 0 ACAERN CS(=O)(=O)CCC1(O)CCCC1 83502776 573534267 /nfs/dbraw/zinc/53/42/67/573534267.db2.gz IKHSKHAJHXURTL-UHFFFAOYSA-N 0 0 192.280 0.726 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](SC)C1 86630993 573534301 /nfs/dbraw/zinc/53/43/01/573534301.db2.gz SVAIXDZXLATHIE-HTRCEHHLSA-N 0 0 189.280 0.945 10 0 ACAERN O=C1COc2c(O)cccc2O1 258054517 573534309 /nfs/dbraw/zinc/53/43/09/573534309.db2.gz RVSCUFWJZFRRRE-UHFFFAOYSA-N 0 0 166.132 0.690 10 0 ACAERN COC(=O)C1(c2nc(C)c[nH]2)COC1 259104098 573534312 /nfs/dbraw/zinc/53/43/12/573534312.db2.gz OGEGBHCWSGDOGR-UHFFFAOYSA-N 0 0 196.206 0.159 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](OC)C1 86628108 573534313 /nfs/dbraw/zinc/53/43/13/573534313.db2.gz IMONCTOLCOQULV-HTRCEHHLSA-N 0 0 173.212 0.228 10 0 ACAERN O=C1Cc2cc(O)ccc2N1CCO 257828464 573534349 /nfs/dbraw/zinc/53/43/49/573534349.db2.gz IITCCBXJKUWNHL-UHFFFAOYSA-N 0 0 193.202 0.274 10 0 ACAERN COc1c(CO)cccc1CNO 258053613 573534356 /nfs/dbraw/zinc/53/43/56/573534356.db2.gz KTBNPFREQNEOBU-UHFFFAOYSA-N 0 0 183.207 0.666 10 0 ACAERN C[C@]1([C@@H]2CCCCO2)CNC(=O)CO1 258754541 573534360 /nfs/dbraw/zinc/53/43/60/573534360.db2.gz ZTHRKXCYXGQNND-WCBMZHEXSA-N 0 0 199.250 0.461 10 0 ACAERN [NH3+][C@@H](CCCSN=O)C(=O)[O-] 238677233 573534385 /nfs/dbraw/zinc/53/43/85/573534385.db2.gz PJFGBGGANUECCL-BYPYZUCNSA-N 0 0 178.213 0.593 10 0 ACAERN O=S1(=O)C=NC=C1CNC1CC1 258054773 573534475 /nfs/dbraw/zinc/53/44/75/573534475.db2.gz FVADDATZFBHPGF-UHFFFAOYSA-N 0 0 186.236 0.037 10 0 ACAERN COC[C@@](C)(N)F 257828823 573534497 /nfs/dbraw/zinc/53/44/97/573534497.db2.gz IOIPZZNGOGZOMF-SCSAIBSYSA-N 0 0 107.128 0.277 10 0 ACAERN CC[C@@](C)(OC)[C@@H](N)c1ncn(C)n1 714711330 573534505 /nfs/dbraw/zinc/53/45/05/573534505.db2.gz ADFDVNJIAKZIIB-IONNQARKSA-N 0 0 198.270 0.630 10 0 ACAERN CCCS[C@@H]([NH3+])CO 259104301 573534517 /nfs/dbraw/zinc/53/45/17/573534517.db2.gz ACVLCXSJDREEKB-RXMQYKEDSA-N 0 0 135.232 0.407 10 0 ACAERN COc1cnccc1[C@@H]([NH3+])C(=O)[O-] 107343637 573534544 /nfs/dbraw/zinc/53/45/44/573534544.db2.gz IZKSCKZHKXEOMK-SSDOTTSWSA-N 0 0 182.179 0.175 10 0 ACAERN NC(=O)[C@]1([NH3+])CC[C@H](OC2CCC2)C1 86629014 573534561 /nfs/dbraw/zinc/53/45/61/573534561.db2.gz GZPXDGZADUTJOS-WPRPVWTQSA-N 0 0 198.266 0.291 10 0 ACAERN CCC[C@@H]1CN(C)C(=O)N1CCO 258757126 573534565 /nfs/dbraw/zinc/53/45/65/573534565.db2.gz KHTFTTBPTQPBJH-MRVPVSSYSA-N 0 0 186.255 0.515 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](OC)C1 86628109 573534666 /nfs/dbraw/zinc/53/46/66/573534666.db2.gz IMONCTOLCOQULV-SVRRBLITSA-N 0 0 173.212 0.228 10 0 ACAERN COCCc1nnc2n1[C@H](O)CCC2 258052996 573534676 /nfs/dbraw/zinc/53/46/76/573534676.db2.gz CXQDJXORLRMXJE-SECBINFHSA-N 0 0 197.238 0.294 10 0 ACAERN C[NH2+][C@]1(C(N)=O)CC[C@H](SC)C1 86631051 573534705 /nfs/dbraw/zinc/53/47/05/573534705.db2.gz NVYORELVDHCQLY-POYBYMJQSA-N 0 0 188.296 0.345 10 0 ACAERN CC(=O)c1nnns1 259495698 573534756 /nfs/dbraw/zinc/53/47/56/573534756.db2.gz PTNYHDCYXFCZPE-UHFFFAOYSA-N 0 0 129.144 0.136 10 0 ACAERN CNCc1nncc(C2CCC2)n1 257828564 573534789 /nfs/dbraw/zinc/53/47/89/573534789.db2.gz IIYLNSZJONDYGL-UHFFFAOYSA-N 0 0 178.239 0.859 10 0 ACAERN O=c1nncc([C@@H]2CCCCO2)[nH]1 257828134 573534820 /nfs/dbraw/zinc/53/48/20/573534820.db2.gz IEDZULLQGDODKO-ZETCQYMHSA-N 0 0 181.195 0.819 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](OC)C1 86628103 573534884 /nfs/dbraw/zinc/53/48/84/573534884.db2.gz IMONCTOLCOQULV-XPUUQOCRSA-N 0 0 173.212 0.228 10 0 ACAERN C[NH+](C)[C@H]([C@H](N)C(=O)[O-])C(C)(C)C 259497391 573534945 /nfs/dbraw/zinc/53/49/45/573534945.db2.gz LMKPKABBRUMTLK-NKWVEPMBSA-N 0 0 188.271 0.375 10 0 ACAERN CS[C@@H]1CC[C@@]([NH3+])(C(N)=O)C1 86630957 573534958 /nfs/dbraw/zinc/53/49/58/573534958.db2.gz ZWGHHCNNTREMMZ-VDTYLAMSSA-N 0 0 174.269 0.085 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](SC)C1 86630995 573534975 /nfs/dbraw/zinc/53/49/75/573534975.db2.gz SVAIXDZXLATHIE-SVRRBLITSA-N 0 0 189.280 0.945 10 0 ACAERN C[NH2+]Cc1cnc(C)nc1N(C)C 107341155 573535000 /nfs/dbraw/zinc/53/50/00/573535000.db2.gz CISGZRIVCQMNSY-UHFFFAOYSA-N 0 0 180.255 0.570 10 0 ACAERN C[C@@H]1CCOc2nc(N)nn21 238434229 573535008 /nfs/dbraw/zinc/53/50/08/573535008.db2.gz SRFAJBHMYLNAMW-SCSAIBSYSA-N 0 0 154.173 0.204 10 0 ACAERN COCCc1nnc2n1[C@@H](O)CCC2 258053001 573535010 /nfs/dbraw/zinc/53/50/10/573535010.db2.gz CXQDJXORLRMXJE-VIFPVBQESA-N 0 0 197.238 0.294 10 0 ACAERN CN(C)[C@H](c1ccc[nH]1)[C@H]([NH3+])C(=O)[O-] 259494122 573535020 /nfs/dbraw/zinc/53/50/20/573535020.db2.gz LIUOZXBCIDXORN-JGVFFNPUSA-N 0 0 197.238 0.029 10 0 ACAERN C[C@H](O)[P@@](=O)([O-])C[NH+](C)C 238431355 573535044 /nfs/dbraw/zinc/53/50/44/573535044.db2.gz TVCXMWZLGKXLOS-RXMQYKEDSA-N 0 0 167.145 0.114 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H]([NH+](C)C)C1 86625547 573535330 /nfs/dbraw/zinc/53/53/30/573535330.db2.gz SVUTWPPAGUYRTR-VXNVDRBHSA-N 0 0 186.255 0.143 10 0 ACAERN Cc1ccc([C@@H](CO)CON)cc1 257828567 573535089 /nfs/dbraw/zinc/53/50/89/573535089.db2.gz IJCCXOJHWGQPAH-JTQLQIEISA-N 0 0 181.235 0.961 10 0 ACAERN CS[C@@H]1CC[C@]([NH3+])(C(N)=O)C1 86630951 573535101 /nfs/dbraw/zinc/53/51/01/573535101.db2.gz ZWGHHCNNTREMMZ-IYSWYEEDSA-N 0 0 174.269 0.085 10 0 ACAERN CC(C)(O)c1cccc([C@H](O)CO)c1 258053639 573535126 /nfs/dbraw/zinc/53/51/26/573535126.db2.gz KTNSOYKKYQUTOX-SNVBAGLBSA-N 0 0 196.246 0.940 10 0 ACAERN CCCC[C@]1(O)CCS(=O)(=O)C1 83504082 573535138 /nfs/dbraw/zinc/53/51/38/573535138.db2.gz YPCZHHRCKYWGIF-QMMMGPOBSA-N 0 0 192.280 0.726 10 0 ACAERN CC(=O)N[C@@H](C)C1=NC(C)(C)C(=O)O1 238431112 573535139 /nfs/dbraw/zinc/53/51/39/573535139.db2.gz VOKNFUDFPANNAR-YFKPBYRVSA-N 0 0 198.222 0.245 10 0 ACAERN CN(C)[C@@H](c1ccc[nH]1)[C@H]([NH3+])C(=O)[O-] 259494125 573535152 /nfs/dbraw/zinc/53/51/52/573535152.db2.gz LIUOZXBCIDXORN-YUMQZZPRSA-N 0 0 197.238 0.029 10 0 ACAERN Nc1c2c(nn1C1CC1)COCC2 257828580 573535154 /nfs/dbraw/zinc/53/51/54/573535154.db2.gz IKKMXIAJCPVFBK-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN C[C@@H]1C[C@@H](O)OCO1 238431106 573535173 /nfs/dbraw/zinc/53/51/73/573535173.db2.gz CEDGINRTEVONQT-UHNVWZDZSA-N 0 0 118.132 0.088 10 0 ACAERN CC(C)(O)CCCS(C)(=O)=O 83503227 573535178 /nfs/dbraw/zinc/53/51/78/573535178.db2.gz MHFBPPWPILBGKX-UHFFFAOYSA-N 0 0 180.269 0.582 10 0 ACAERN CC(=O)CN1CCC(=O)N1C1CC1 257828173 573535190 /nfs/dbraw/zinc/53/51/90/573535190.db2.gz IGBARRVMLKWKOF-UHFFFAOYSA-N 0 0 182.223 0.187 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH2+]C1(CO)CC1 126416896 573535290 /nfs/dbraw/zinc/53/52/90/573535290.db2.gz SECFRBLGQUYPLX-NKWVEPMBSA-N 0 0 187.239 0.210 10 0 ACAERN O=C([O-])[C@H]1CSC[C@@H](C2CC2)[NH2+]1 83533747 573539515 /nfs/dbraw/zinc/53/95/15/573539515.db2.gz PYDXWDHDXYZFMX-NKWVEPMBSA-N 0 0 187.264 0.555 10 0 ACAERN CCOc1cc(C(N)=[NH2+])nc(C)n1 107340482 573535871 /nfs/dbraw/zinc/53/58/71/573535871.db2.gz DMSKTRYUTHBDMS-UHFFFAOYSA-N 0 0 180.211 0.468 10 0 ACAERN CN1CCN(C)[C@H](C(=O)C2CC2)C1 86640772 573539653 /nfs/dbraw/zinc/53/96/53/573539653.db2.gz PMMHTMSNHHLTGW-VIFPVBQESA-N 0 0 182.267 0.211 10 0 ACAERN CCOCC1CC(O)C1 257828814 573535904 /nfs/dbraw/zinc/53/59/04/573535904.db2.gz INRMXYWPXMPAQU-UHFFFAOYSA-N 0 0 130.187 0.794 10 0 ACAERN C[N@@H+]1CC[C@H](n2cc([O-])cn2)C1 258055411 573535912 /nfs/dbraw/zinc/53/59/12/573535912.db2.gz UXMHYUAHUPBYDF-ZETCQYMHSA-N 0 0 167.212 0.465 10 0 ACAERN CC[C@H]1CC(=O)N(CCCO)N1C 257828644 573535972 /nfs/dbraw/zinc/53/59/72/573535972.db2.gz INIYWXYSPNNLGG-QMMMGPOBSA-N 0 0 186.255 0.227 10 0 ACAERN C[C@@H]1Sc2nc[nH]c(=O)c2NC1=O 238433765 573536024 /nfs/dbraw/zinc/53/60/24/573536024.db2.gz GCPQWLCVBXEIKE-VKHMYHEASA-N 0 0 197.219 0.615 10 0 ACAERN O=Cc1noc(C[C@H]2CCCO2)n1 258054126 573536034 /nfs/dbraw/zinc/53/60/34/573536034.db2.gz PGYMNDFGFDSGFJ-ZCFIWIBFSA-N 0 0 182.179 0.604 10 0 ACAERN CNOCC[C@H]1CCCS1(=O)=O 257829291 573538838 /nfs/dbraw/zinc/53/88/38/573538838.db2.gz ISHOESLMNMGNGT-SSDOTTSWSA-N 0 0 193.268 0.105 10 0 ACAERN CC[C@H](CCOC)Nc1nnnn1C 308614812 573539816 /nfs/dbraw/zinc/53/98/16/573539816.db2.gz RPFUZTJJWVMUNN-SSDOTTSWSA-N 0 0 199.258 0.437 10 0 ACAERN CC[C@H]1C[NH2+][C@@H](C(=O)[O-])CS1 83533662 573539948 /nfs/dbraw/zinc/53/99/48/573539948.db2.gz PHKCRQLHVIEHMP-NTSWFWBYSA-N 0 0 175.253 0.555 10 0 ACAERN COc1ccc(ON)cc1O 258056742 573539960 /nfs/dbraw/zinc/53/99/60/573539960.db2.gz SDTXUYIFLAGSOV-UHFFFAOYSA-N 0 0 155.153 0.653 10 0 ACAERN CO[P@]1(=O)CC[C@](C)(O)[C@@H]1O 238430517 573538352 /nfs/dbraw/zinc/53/83/52/573538352.db2.gz WDOJMNHGSLVUTK-LJNABYEQSA-N 0 0 180.140 0.384 10 0 ACAERN OCc1nnc2cccc(Cl)n12 257829458 573538366 /nfs/dbraw/zinc/53/83/66/573538366.db2.gz IWVRQDIWSRKXLE-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN CC(C)C[NH2+]C[C@](C)(O)C(=O)[O-] 130303725 573538369 /nfs/dbraw/zinc/53/83/69/573538369.db2.gz CJIVOVFJCVXIJT-QMMMGPOBSA-N 0 0 175.228 0.068 10 0 ACAERN C[C@@H]1CO[C@@H](F)CN1 257824227 573538379 /nfs/dbraw/zinc/53/83/79/573538379.db2.gz FZUCUGBJZYBNMK-RFZPGFLSSA-N 0 0 119.139 0.290 10 0 ACAERN CCCCC[NH2+]C[C@@](C)(O)C(=O)[O-] 130311267 573538383 /nfs/dbraw/zinc/53/83/83/573538383.db2.gz CRFVBDPMQUHALJ-SECBINFHSA-N 0 0 189.255 0.602 10 0 ACAERN CCN1CCO[C@@H](c2noc(N)n2)C1 86653638 573538404 /nfs/dbraw/zinc/53/84/04/573538404.db2.gz QDNDQDODWVMNDW-ZCFIWIBFSA-N 0 0 198.226 0.045 10 0 ACAERN NC(=[NH2+])c1cc(C(F)(F)F)ncn1 107350722 573539974 /nfs/dbraw/zinc/53/99/74/573539974.db2.gz CCUXUPQZSHGWKV-UHFFFAOYSA-N 0 0 190.128 0.779 10 0 ACAERN C[C@@H]1Oc2c(Cl)ncnc2NC1=O 238430628 573538468 /nfs/dbraw/zinc/53/84/68/573538468.db2.gz WPDMXYKNYYQEMC-VKHMYHEASA-N 0 0 199.597 0.849 10 0 ACAERN CC(=O)N1CCC[C@H]1[C@H](C)C(N)=O 238430835 573538517 /nfs/dbraw/zinc/53/85/17/573538517.db2.gz HFXMYNMUJYECDN-XPUUQOCRSA-N 0 0 184.239 0.119 10 0 ACAERN CC(C)(O)CCN1NCCCC1=O 257829434 573539980 /nfs/dbraw/zinc/53/99/80/573539980.db2.gz IWAUBNBPSOUOTJ-UHFFFAOYSA-N 0 0 186.255 0.274 10 0 ACAERN NC(=[NH2+])c1cn(CC(F)(F)F)cn1 107353886 573539984 /nfs/dbraw/zinc/53/99/84/573539984.db2.gz MUGINCUFZBNHEW-UHFFFAOYSA-N 0 0 192.144 0.729 10 0 ACAERN Cn1nnc(N)c1-c1ccc(O)cc1 257824352 573538600 /nfs/dbraw/zinc/53/86/00/573538600.db2.gz GVCPVUBGAIAOAD-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN CC[C@@H](COC)Nc1ncnc(N)n1 308615523 573538640 /nfs/dbraw/zinc/53/86/40/573538640.db2.gz ZXYIELICVSFCEW-LURJTMIESA-N 0 0 197.242 0.291 10 0 ACAERN CCCC1(C(N)=O)COC1 258761334 573538675 /nfs/dbraw/zinc/53/86/75/573538675.db2.gz SDQCSPSCMBEFKM-UHFFFAOYSA-N 0 0 143.186 0.288 10 0 ACAERN C[C@H](O)c1cnc2n1CCC2 220608678 573538684 /nfs/dbraw/zinc/53/86/84/573538684.db2.gz DWDOQTWDYHGUMP-LURJTMIESA-N 0 0 152.197 0.883 10 0 ACAERN CCNC=C1C=CC(=O)N(C)C1=O 220652864 573538725 /nfs/dbraw/zinc/53/87/25/573538725.db2.gz AVZSKZLVMHSCEH-VOTSOKGWSA-N 0 0 180.207 0.035 10 0 ACAERN C[C@H](O)[C@]12O[C@@H]1CCCCC2=O 238430918 573538744 /nfs/dbraw/zinc/53/87/44/573538744.db2.gz VMZXHKQTXJVCOZ-NBEYISGCSA-N 0 0 170.208 0.648 10 0 ACAERN C[C@@H]1CCC(=O)N2[C@H](CO)CC[C@@H]12 238434105 573538748 /nfs/dbraw/zinc/53/87/48/573538748.db2.gz SVPLGJYALLTQGO-VGMNWLOBSA-N 0 0 183.251 0.768 10 0 ACAERN CC(=O)CN1OC(C)(C)CC1=O 257829372 573538772 /nfs/dbraw/zinc/53/87/72/573538772.db2.gz IUHKDOAPIFCKJE-UHFFFAOYSA-N 0 0 171.196 0.518 10 0 ACAERN O=S1(=O)CCC(CCNO)CC1 257829668 573538780 /nfs/dbraw/zinc/53/87/80/573538780.db2.gz ISRAGWFXMCCUFZ-UHFFFAOYSA-N 0 0 193.268 0.180 10 0 ACAERN C[C@@H]1CCC(=O)[C@@H]2COC(=O)N21 238435054 573540085 /nfs/dbraw/zinc/54/00/85/573540085.db2.gz LHGPONCLFQUDED-RITPCOANSA-N 0 0 169.180 0.559 10 0 ACAERN CCC(CC)C[NH2+][C@H]1CC(=O)NC1=O 130316429 573540086 /nfs/dbraw/zinc/54/00/86/573540086.db2.gz ICDJLDIHHJJLND-QMMMGPOBSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@@H](O)c1cnc2n1CCC2 220608743 573538789 /nfs/dbraw/zinc/53/87/89/573538789.db2.gz DWDOQTWDYHGUMP-ZCFIWIBFSA-N 0 0 152.197 0.883 10 0 ACAERN O=C1N[C@H](C2CCC2)CN1CCCO 259497402 573538804 /nfs/dbraw/zinc/53/88/04/573538804.db2.gz PXHXCECHPRPMLY-VIFPVBQESA-N 0 0 198.266 0.563 10 0 ACAERN CC(=O)NC[C@@H]1CN(C2CC2)C(=O)O1 75358613 573538819 /nfs/dbraw/zinc/53/88/19/573538819.db2.gz YEVZGXQXBAJOLW-MRVPVSSYSA-N 0 0 198.222 0.106 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)[C@H](C)C[C@@H](O)O2 238431302 573538820 /nfs/dbraw/zinc/53/88/20/573538820.db2.gz OELKAIPOXQKQEH-XRGYYRRGSA-N 0 0 195.218 0.888 10 0 ACAERN CCO[C@@H](CC)C(=O)c1cn(C)nn1 308619651 573538906 /nfs/dbraw/zinc/53/89/06/573538906.db2.gz URCNZCDOSOKYJF-QMMMGPOBSA-N 0 0 197.238 0.813 10 0 ACAERN CNOC[C@@H]1CCCCS1(=O)=O 257829199 573538924 /nfs/dbraw/zinc/53/89/24/573538924.db2.gz IPKUYUSVWKIYRK-ZETCQYMHSA-N 0 0 193.268 0.105 10 0 ACAERN Cn1ncc([C@H](CC(C)(C)C)NN)n1 308615822 573538971 /nfs/dbraw/zinc/53/89/71/573538971.db2.gz QHELEMDKMCMYDA-ZETCQYMHSA-N 0 0 197.286 0.756 10 0 ACAERN C[C@@H]1S[C@H]1C[C@@H]([NH3+])C(=O)[O-] 238430681 573538974 /nfs/dbraw/zinc/53/89/74/573538974.db2.gz KUYNDOOSKGGDRI-LMVFSUKVSA-N 0 0 161.226 0.292 10 0 ACAERN CC(=O)N1C[C@H](C)CCC1=O 238433754 573539003 /nfs/dbraw/zinc/53/90/03/573539003.db2.gz VJZLXXRYUYOQAR-ZCFIWIBFSA-N 0 0 155.197 0.791 10 0 ACAERN OCc1cc(O)c(F)cc1O 258056552 573539012 /nfs/dbraw/zinc/53/90/12/573539012.db2.gz SCMPZBAJIDHLDK-UHFFFAOYSA-N 0 0 158.128 0.729 10 0 ACAERN Cn1ccc(CC(C)(C)CO)n1 124594264 573539023 /nfs/dbraw/zinc/53/90/23/573539023.db2.gz QCRSBRZZMKYQOT-UHFFFAOYSA-N 0 0 168.240 0.981 10 0 ACAERN [NH3+]C[C@H](O)c1cc2ccccc2nn1 107349540 573540103 /nfs/dbraw/zinc/54/01/03/573540103.db2.gz GZJZUFXMFLFLNQ-JTQLQIEISA-N 0 0 189.218 0.622 10 0 ACAERN COc1ccc2c(c1)C[C@H](CO)[NH2+]C2 107356662 573539077 /nfs/dbraw/zinc/53/90/77/573539077.db2.gz BQXMXIUUVWBEJR-SNVBAGLBSA-N 0 0 193.246 0.702 10 0 ACAERN O=C1CN(CC[C@H]2CCCO2)C(=O)N1 83531509 573539112 /nfs/dbraw/zinc/53/91/12/573539112.db2.gz UHJIUNFLYXKFSN-SSDOTTSWSA-N 0 0 198.222 0.107 10 0 ACAERN C[C@H]1[C@@H](C2CC2)NCCS1(=O)=O 83534289 573539245 /nfs/dbraw/zinc/53/92/45/573539245.db2.gz LUOMZUPJTMRIQP-XPUUQOCRSA-N 0 0 189.280 0.172 10 0 ACAERN [NH3+][C@@H]1CCOCC[C@H]1CCC(=O)[O-] 257829039 573539249 /nfs/dbraw/zinc/53/92/49/573539249.db2.gz IQHPKWBNWPKXNV-HTQZYQBOSA-N 0 0 187.239 0.605 10 0 ACAERN O=C1N=NC(CC[C@H]2CCCO2)O1 83525698 573539253 /nfs/dbraw/zinc/53/92/53/573539253.db2.gz OMSNILKOZFEGAF-ZCFIWIBFSA-N 0 0 184.195 0.887 10 0 ACAERN [NH3+]C[C@@H](O)c1cc2ccccc2nn1 107349537 573539272 /nfs/dbraw/zinc/53/92/72/573539272.db2.gz GZJZUFXMFLFLNQ-SNVBAGLBSA-N 0 0 189.218 0.622 10 0 ACAERN [NH3+][C@@H](CC[C@H]1CCCO1)C(=O)[O-] 83527101 573539298 /nfs/dbraw/zinc/53/92/98/573539298.db2.gz BSKPHYAWZGBFBE-RQJHMYQMSA-N 0 0 173.212 0.358 10 0 ACAERN Nc1n[nH]c(C(F)(F)C(F)F)n1 86638671 573539317 /nfs/dbraw/zinc/53/93/17/573539317.db2.gz NBRJCHDGCVFQOU-UHFFFAOYSA-N 0 0 184.096 0.744 10 0 ACAERN Cc1cnc(CNC/C=C/CO)cn1 717467627 573539329 /nfs/dbraw/zinc/53/93/29/573539329.db2.gz QITKNWGBXVDNNZ-NSCUHMNNSA-N 0 0 193.250 0.423 10 0 ACAERN [NH3+][C@@H]1CCOCC[C@@H]1CCC(=O)[O-] 257829040 573539344 /nfs/dbraw/zinc/53/93/44/573539344.db2.gz IQHPKWBNWPKXNV-JGVFFNPUSA-N 0 0 187.239 0.605 10 0 ACAERN COCCc1nc(CCO)co1 258056711 573539360 /nfs/dbraw/zinc/53/93/60/573539360.db2.gz PLKONHGURORTMT-UHFFFAOYSA-N 0 0 171.196 0.398 10 0 ACAERN CCCN1C(=O)C[C@@H](CCO)C1=O 257829055 573539368 /nfs/dbraw/zinc/53/93/68/573539368.db2.gz IQUXTGRNIKSVBC-SSDOTTSWSA-N 0 0 185.223 0.154 10 0 ACAERN CC[N@H+](C)CC[N-]C(=O)C(F)(F)F 78597395 573539376 /nfs/dbraw/zinc/53/93/76/573539376.db2.gz MTVJIIHKZKBMRQ-UHFFFAOYSA-N 0 0 198.188 0.617 10 0 ACAERN CC[C@@]1(C)CC(=O)N(CC(C)=O)N1 257829086 573539377 /nfs/dbraw/zinc/53/93/77/573539377.db2.gz ITFRASVKTYYTFJ-VIFPVBQESA-N 0 0 184.239 0.481 10 0 ACAERN Nc1ccc(O)cc1C(=O)CCO 257829002 573539382 /nfs/dbraw/zinc/53/93/82/573539382.db2.gz IOGQSYSYINJXBN-UHFFFAOYSA-N 0 0 181.191 0.540 10 0 ACAERN C[C@H]1CO[C@H](F)CN1 257824229 573539412 /nfs/dbraw/zinc/53/94/12/573539412.db2.gz FZUCUGBJZYBNMK-WHFBIAKZSA-N 0 0 119.139 0.290 10 0 ACAERN CS(=O)(=O)[C@@H](C[NH3+])C1CCCC1 107353772 573539430 /nfs/dbraw/zinc/53/94/30/573539430.db2.gz FJLKHUNEZHMYEE-QMMMGPOBSA-N 0 0 191.296 0.549 10 0 ACAERN CC[C@]1(C)CC(=O)N(CCCO)N1 257829368 573539445 /nfs/dbraw/zinc/53/94/45/573539445.db2.gz IUEAXTIYGAWTKU-SECBINFHSA-N 0 0 186.255 0.274 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1C[NH2+]CC(=O)[O-] 686350068 573539471 /nfs/dbraw/zinc/53/94/71/573539471.db2.gz IVJDXRIRLNWSMY-GJMOJQLCSA-N 0 0 187.239 0.474 10 0 ACAERN C[N@@H+]1CCC2(CCOCC2)[C@@H]1C(=O)[O-] 257829584 573539476 /nfs/dbraw/zinc/53/94/76/573539476.db2.gz GXFRCIRIXDWDGF-QMMMGPOBSA-N 0 0 199.250 0.572 10 0 ACAERN NC(=[NH2+])c1ccnc(N2CCCC2)n1 107353339 573539478 /nfs/dbraw/zinc/53/94/78/573539478.db2.gz NTDARMDUWRKHNE-UHFFFAOYSA-N 0 0 191.238 0.361 10 0 ACAERN NOC[C@@H]1CCSC1 257829337 573539487 /nfs/dbraw/zinc/53/94/87/573539487.db2.gz IWYRLCVXPSTOHB-YFKPBYRVSA-N 0 0 133.216 0.630 10 0 ACAERN NC(=[NH2+])c1cc(N2CCCC2)ncn1 107353341 573539498 /nfs/dbraw/zinc/53/94/98/573539498.db2.gz CVNRVTBCAHLTHB-UHFFFAOYSA-N 0 0 191.238 0.361 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])CS[C@H]1C 83534226 573539533 /nfs/dbraw/zinc/53/95/33/573539533.db2.gz QDWOHFDURSZABA-HCWXCVPCSA-N 0 0 175.253 0.553 10 0 ACAERN O=Cc1c[nH+]ccc1N1CCOCC1 107354655 573539536 /nfs/dbraw/zinc/53/95/36/573539536.db2.gz MHNFSSCVQQIBTC-UHFFFAOYSA-N 0 0 192.218 0.731 10 0 ACAERN CC[C@H]1CC(C=O)=NO1 257829319 573539568 /nfs/dbraw/zinc/53/95/68/573539568.db2.gz IVPJTMJCSBDABE-LURJTMIESA-N 0 0 127.143 0.740 10 0 ACAERN C[C@@H]1CC(=O)N(c2ccccc2N)N1 257829225 573539576 /nfs/dbraw/zinc/53/95/76/573539576.db2.gz IQLYDIXYXJKSQG-SSDOTTSWSA-N 0 0 191.234 0.899 10 0 ACAERN [NH3+]C[C@H](O)c1cc(F)cc(F)c1O 107349431 573539614 /nfs/dbraw/zinc/53/96/14/573539614.db2.gz CNVUPVKIMLGWQP-ZETCQYMHSA-N 0 0 189.161 0.663 10 0 ACAERN COC(=O)[C@H](C)N[C@H](C)C[NH+](C)C 130327100 573539620 /nfs/dbraw/zinc/53/96/20/573539620.db2.gz YOWIWBDWUCYMFX-SFYZADRCSA-N 0 0 188.271 0.088 10 0 ACAERN CC(C)C[C@@H]1CN(CCO)C(=O)N1 258770134 573539682 /nfs/dbraw/zinc/53/96/82/573539682.db2.gz LDDDTTTZVVDUCX-MRVPVSSYSA-N 0 0 186.255 0.419 10 0 ACAERN CC[C@H](NCCCO)c1noc(C)n1 308618303 573539689 /nfs/dbraw/zinc/53/96/89/573539689.db2.gz SGRDCJHBINMHHF-QMMMGPOBSA-N 0 0 199.254 0.801 10 0 ACAERN CC[C@@]1(C)CC(=O)N(CCCO)N1 257829371 573539690 /nfs/dbraw/zinc/53/96/90/573539690.db2.gz IUEAXTIYGAWTKU-VIFPVBQESA-N 0 0 186.255 0.274 10 0 ACAERN C[C@@H](CO)[C@H](O)[C@@H](O)c1ccccc1 308617169 573539700 /nfs/dbraw/zinc/53/97/00/573539700.db2.gz AXZKQQMGSHGLHM-LSJOCFKGSA-N 0 0 196.246 0.709 10 0 ACAERN [NH3+][C@@H](CO)c1cc2ccccc2nn1 107349544 573539704 /nfs/dbraw/zinc/53/97/04/573539704.db2.gz VPMXFUSBIQIZKT-QMMMGPOBSA-N 0 0 189.218 0.622 10 0 ACAERN CC(=O)CCN1C[C@H](C)N(C)C1=O 259614730 573539705 /nfs/dbraw/zinc/53/97/05/573539705.db2.gz XHDRORDZHSTZFG-ZETCQYMHSA-N 0 0 184.239 0.721 10 0 ACAERN COC(=O)[C@@H]1CS[C@H](C)CN1 83534326 573539718 /nfs/dbraw/zinc/53/97/18/573539718.db2.gz AFHKVYGZJVLHCY-RITPCOANSA-N 0 0 175.253 0.253 10 0 ACAERN C[C@H](C1=CCC=C1)[C@H](O)CO 238434997 573539746 /nfs/dbraw/zinc/53/97/46/573539746.db2.gz CRSCYNHLGFMPHG-VXNVDRBHSA-N 0 0 154.209 0.862 10 0 ACAERN CCC[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 83533849 573539787 /nfs/dbraw/zinc/53/97/87/573539787.db2.gz PTUQDVPKTKOJOS-RQJHMYQMSA-N 0 0 189.280 0.945 10 0 ACAERN CC(=O)NC[C@H]1CN(C2CC2)C(=O)O1 75358614 573539788 /nfs/dbraw/zinc/53/97/88/573539788.db2.gz YEVZGXQXBAJOLW-QMMMGPOBSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@H](NC=O)[C@@H](O)c1cccs1 238435506 573539791 /nfs/dbraw/zinc/53/97/91/573539791.db2.gz FJHPUGMTZJHZOF-POYBYMJQSA-N 0 0 185.248 0.916 10 0 ACAERN CN1CCN(C)[C@H](C(=O)CC2CC2)C1 86640721 573539841 /nfs/dbraw/zinc/53/98/41/573539841.db2.gz XLSASVKUGXNGDE-JTQLQIEISA-N 0 0 196.294 0.601 10 0 ACAERN COC(=O)c1cc2c(N)ncnc2o1 257829243 573539843 /nfs/dbraw/zinc/53/98/43/573539843.db2.gz IRDOHRMCIXVWLA-UHFFFAOYSA-N 0 0 193.162 0.592 10 0 ACAERN [NH3+][C@H]1CCOCC[C@@H]1CCC(=O)[O-] 257829042 573539855 /nfs/dbraw/zinc/53/98/55/573539855.db2.gz IQHPKWBNWPKXNV-YUMQZZPRSA-N 0 0 187.239 0.605 10 0 ACAERN [NH3+]C[C@@H](O)c1ccc(F)c(F)c1O 107349437 573539867 /nfs/dbraw/zinc/53/98/67/573539867.db2.gz NRFJMCAWWRMRAO-ZCFIWIBFSA-N 0 0 189.161 0.663 10 0 ACAERN CCN[C@H](C(N)=O)c1cscn1 126457398 573539885 /nfs/dbraw/zinc/53/98/85/573539885.db2.gz RFBDVBMULPINGS-LURJTMIESA-N 0 0 185.252 0.279 10 0 ACAERN CC(C)N[C@@H](C(N)=O)c1cscn1 126456075 573539970 /nfs/dbraw/zinc/53/99/70/573539970.db2.gz DNDWLJBMZZZPBZ-SSDOTTSWSA-N 0 0 199.279 0.668 10 0 ACAERN C[NH2+][C@@H](CN(C)c1ccc[nH]1)C(=O)[O-] 259105265 573539995 /nfs/dbraw/zinc/53/99/95/573539995.db2.gz OQXFQHNYZOWZIM-ZETCQYMHSA-N 0 0 197.238 0.124 10 0 ACAERN C[C@@H](CO)[C@H](O)[C@H](O)c1ccccc1 308617164 573540002 /nfs/dbraw/zinc/54/00/02/573540002.db2.gz AXZKQQMGSHGLHM-INTQDDNPSA-N 0 0 196.246 0.709 10 0 ACAERN COc1cccc2c1c(=O)[nH]n2C 257829007 573540008 /nfs/dbraw/zinc/54/00/08/573540008.db2.gz IOZNUOJYWGTOMC-UHFFFAOYSA-N 0 0 178.191 0.875 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1C[NH2+]CC(=O)[O-] 686350067 573540052 /nfs/dbraw/zinc/54/00/52/573540052.db2.gz IVJDXRIRLNWSMY-CSMHCCOUSA-N 0 0 187.239 0.474 10 0 ACAERN CC(=O)NCc1nnc(C)o1 75358826 573540062 /nfs/dbraw/zinc/54/00/62/573540062.db2.gz GZIMRBCJHQZEQZ-UHFFFAOYSA-N 0 0 155.157 0.014 10 0 ACAERN Nc1c[nH]n(-c2ccccc2O)c1=O 107352553 573540131 /nfs/dbraw/zinc/54/01/31/573540131.db2.gz YDGGAYKHRAHOCA-UHFFFAOYSA-N 0 0 191.190 0.866 10 0 ACAERN C[C@H](N)c1nnc(C[C@H]2CCCO2)o1 83525384 573540146 /nfs/dbraw/zinc/54/01/46/573540146.db2.gz DDMYDRNDSYZQJY-NKWVEPMBSA-N 0 0 197.238 0.811 10 0 ACAERN CC[C@@H]1CSC[C@@H](C(=O)OC)N1 83534073 573540156 /nfs/dbraw/zinc/54/01/56/573540156.db2.gz QFKBONLMLJVQKW-RQJHMYQMSA-N 0 0 189.280 0.643 10 0 ACAERN Nc1cccc([C@H]2NC(=O)CC2=O)c1 257824292 573540163 /nfs/dbraw/zinc/54/01/63/573540163.db2.gz GRVPLLSKVSFUBD-SNVBAGLBSA-N 0 0 190.202 0.399 10 0 ACAERN C[C@@H]1CO[C@H](F)CN1 257824228 573540192 /nfs/dbraw/zinc/54/01/92/573540192.db2.gz FZUCUGBJZYBNMK-UHNVWZDZSA-N 0 0 119.139 0.290 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)N(C)C)C1=O 238434763 573540198 /nfs/dbraw/zinc/54/01/98/573540198.db2.gz GJUMVRHCHSWUAO-RNFRBKRXSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@H](O)CC[C@@H]1CCOC1=O 238434840 573540235 /nfs/dbraw/zinc/54/02/35/573540235.db2.gz CWHVTSVQPSLHDL-NKWVEPMBSA-N 0 0 158.197 0.711 10 0 ACAERN O=Cc1nnnn1-c1ccccc1F 107353895 573540251 /nfs/dbraw/zinc/54/02/51/573540251.db2.gz OAXMZHWJHZJMMX-UHFFFAOYSA-N 0 0 192.153 0.614 10 0 ACAERN [NH3+][C@H]1CCOCC[C@H]1CCC(=O)[O-] 257829041 573540265 /nfs/dbraw/zinc/54/02/65/573540265.db2.gz IQHPKWBNWPKXNV-SFYZADRCSA-N 0 0 187.239 0.605 10 0 ACAERN CNc1nc([C@H]([NH3+])C(=O)[O-])cs1 107348364 573540277 /nfs/dbraw/zinc/54/02/77/573540277.db2.gz GDELLYCJBBXGHJ-BYPYZUCNSA-N 0 0 187.224 0.269 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)CO)[C@@H]1CO 238434751 573540283 /nfs/dbraw/zinc/54/02/83/573540283.db2.gz QBPTZKZATSASSK-BWZBUEFSSA-N 0 0 172.224 0.202 10 0 ACAERN OCCN1CC(F)(F)C(F)(F)C1 306286820 573540322 /nfs/dbraw/zinc/54/03/22/573540322.db2.gz FATXHYYLCKLHLH-UHFFFAOYSA-N 0 0 187.136 0.565 10 0 ACAERN [NH3+][C@@H](CNc1ccsc1)C(=O)[O-] 236296960 573540326 /nfs/dbraw/zinc/54/03/26/573540326.db2.gz DJJQXHPJPJYONK-LURJTMIESA-N 0 0 186.236 0.572 10 0 ACAERN O=c1cc2nccnc2c[nH]1 95616496 573540372 /nfs/dbraw/zinc/54/03/72/573540372.db2.gz APCHZHASBAKIMP-UHFFFAOYSA-N 0 0 147.137 0.318 10 0 ACAERN CN1CCN(C)[C@H](C(=O)C(C)(C)C)C1 86640768 573540401 /nfs/dbraw/zinc/54/04/01/573540401.db2.gz OJJZMOLQQXHIHL-VIFPVBQESA-N 0 0 198.310 0.847 10 0 ACAERN C[C@@H](O)[C@@H]1COCC[C@@]1(C)O 238434503 573540415 /nfs/dbraw/zinc/54/04/15/573540415.db2.gz LPJFZMSQOFFVKE-GJMOJQLCSA-N 0 0 160.213 0.155 10 0 ACAERN O=C1C[C@]2(CN1)Cc1ccccc1N2 107348973 573540421 /nfs/dbraw/zinc/54/04/21/573540421.db2.gz SCJHDJXEGZBINX-NSHDSACASA-N 0 0 188.230 0.913 10 0 ACAERN COc1cc(OC)c(CCO)cc1O 258056375 573540426 /nfs/dbraw/zinc/54/04/26/573540426.db2.gz LBZFWTXKRZUBMK-UHFFFAOYSA-N 0 0 198.218 0.944 10 0 ACAERN Cc1nc(NCC(N)=O)sc1C 83532628 573540449 /nfs/dbraw/zinc/54/04/49/573540449.db2.gz RUNLDSPSETYQKC-UHFFFAOYSA-N 0 0 185.252 0.657 10 0 ACAERN C[C@H](O)CC[C@H]1CCC(=O)O1 238435408 573540945 /nfs/dbraw/zinc/54/09/45/573540945.db2.gz IINOAUXZUJPOJB-BQBZGAKWSA-N 0 0 158.197 0.853 10 0 ACAERN CNOC[C@H]1CCCCS1(=O)=O 257829198 573540465 /nfs/dbraw/zinc/54/04/65/573540465.db2.gz IPKUYUSVWKIYRK-SSDOTTSWSA-N 0 0 193.268 0.105 10 0 ACAERN CC[C@@H](NCCCO)c1noc(C)n1 308618299 573540467 /nfs/dbraw/zinc/54/04/67/573540467.db2.gz SGRDCJHBINMHHF-MRVPVSSYSA-N 0 0 199.254 0.801 10 0 ACAERN OCC[C@@H]1CO[C@H]([C@@H]2CCCO2)O1 258767898 573540474 /nfs/dbraw/zinc/54/04/74/573540474.db2.gz POMBZXGZJWJJNM-VGMNWLOBSA-N 0 0 188.223 0.289 10 0 ACAERN O=C1CCN(C2CCC2)N1CCCO 257829574 573540478 /nfs/dbraw/zinc/54/04/78/573540478.db2.gz GWSZWVKUYZPAQJ-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN C[NH2+]Cc1nc(Br)c[nH]1 107350713 573540497 /nfs/dbraw/zinc/54/04/97/573540497.db2.gz FSHVASJXBIQNJL-UHFFFAOYSA-N 0 0 190.044 0.892 10 0 ACAERN [NH3+][C@H](CO)c1cc2ccccc2nn1 107349542 573540509 /nfs/dbraw/zinc/54/05/09/573540509.db2.gz VPMXFUSBIQIZKT-MRVPVSSYSA-N 0 0 189.218 0.622 10 0 ACAERN C[C@H](C1=CC=CC1)[C@H](O)CO 238434986 573540522 /nfs/dbraw/zinc/54/05/22/573540522.db2.gz HAYCJGDMNYWOFA-VXNVDRBHSA-N 0 0 154.209 0.862 10 0 ACAERN COC[C@@H](C)Nc1ccc(CO)nn1 308617577 573540558 /nfs/dbraw/zinc/54/05/58/573540558.db2.gz SETHDVVZJBHMKB-SSDOTTSWSA-N 0 0 197.238 0.416 10 0 ACAERN C[C@@H](O)[C@@H]1CS(=O)(=O)C=C1Cl 238434588 573540951 /nfs/dbraw/zinc/54/09/51/573540951.db2.gz BGPCHBJJDUCKQV-UHNVWZDZSA-N 0 0 196.655 0.492 10 0 ACAERN CCN(CCO)c1ncc(C=O)cn1 126391017 573540593 /nfs/dbraw/zinc/54/05/93/573540593.db2.gz VLYFJQNBKTVUSN-UHFFFAOYSA-N 0 0 195.222 0.108 10 0 ACAERN CC[C@H]1CN[C@@H](C(=O)OC)CS1 83534321 573540650 /nfs/dbraw/zinc/54/06/50/573540650.db2.gz BVJSDPJZJRFPNB-NKWVEPMBSA-N 0 0 189.280 0.643 10 0 ACAERN [NH3+][C@H](CO)c1cnnc2ccccc12 107349534 573540667 /nfs/dbraw/zinc/54/06/67/573540667.db2.gz QNLPKMIIJWAGJZ-SECBINFHSA-N 0 0 189.218 0.622 10 0 ACAERN C[C@H](O)CC[C@H]1CCOC1=O 238435462 573540686 /nfs/dbraw/zinc/54/06/86/573540686.db2.gz CWHVTSVQPSLHDL-BQBZGAKWSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@@H](C)N[C@H](C)C[NH+](C)C 130327500 573540694 /nfs/dbraw/zinc/54/06/94/573540694.db2.gz YOWIWBDWUCYMFX-HTQZYQBOSA-N 0 0 188.271 0.088 10 0 ACAERN CC(C)[C@H]1NC(=O)N=C1N 86653624 573540735 /nfs/dbraw/zinc/54/07/35/573540735.db2.gz KZRJRPZVDKJDTN-SCSAIBSYSA-N 0 0 141.174 0.301 10 0 ACAERN CCC[C@H]1CSC[C@H](C(=O)[O-])[NH2+]1 83533848 573540837 /nfs/dbraw/zinc/54/08/37/573540837.db2.gz PTUQDVPKTKOJOS-NKWVEPMBSA-N 0 0 189.280 0.945 10 0 ACAERN CC[C@@H]1CC(C=O)=NO1 257829320 573540840 /nfs/dbraw/zinc/54/08/40/573540840.db2.gz IVPJTMJCSBDABE-ZCFIWIBFSA-N 0 0 127.143 0.740 10 0 ACAERN O=C1[C@@H](O)CCN1Cc1ccncc1 259501514 573540904 /nfs/dbraw/zinc/54/09/04/573540904.db2.gz SXZUKSRGYNUUAS-VIFPVBQESA-N 0 0 192.218 0.175 10 0 ACAERN CC[C@@H](CCOC)Nc1nnnn1C 308614815 573540907 /nfs/dbraw/zinc/54/09/07/573540907.db2.gz RPFUZTJJWVMUNN-ZETCQYMHSA-N 0 0 199.258 0.437 10 0 ACAERN CC[C@H](C)C(=O)[C@H]1CN(C)CCN1C 86640720 573540916 /nfs/dbraw/zinc/54/09/16/573540916.db2.gz KDLOFDSWNUDAQQ-VHSXEESVSA-N 0 0 198.310 0.847 10 0 ACAERN NCC(=O)c1ccccc1C1(O)CC1 259503371 573541470 /nfs/dbraw/zinc/54/14/70/573541470.db2.gz RBPOAOUWHMUHRU-UHFFFAOYSA-N 0 0 191.230 0.809 10 0 ACAERN COC[C@H](C)Nc1ccn(CCO)n1 308618368 573540958 /nfs/dbraw/zinc/54/09/58/573540958.db2.gz SHICULFCVUSVQL-QMMMGPOBSA-N 0 0 199.254 0.322 10 0 ACAERN Nc1ccc([C@@]2(O)CCOC2)cc1 257829461 573540967 /nfs/dbraw/zinc/54/09/67/573540967.db2.gz IXAUOKMGCSEZFB-SNVBAGLBSA-N 0 0 179.219 0.877 10 0 ACAERN CCn1c(C(=O)OC)cnc1C 83534390 573541016 /nfs/dbraw/zinc/54/10/16/573541016.db2.gz JXPGPJHIQSOVFU-UHFFFAOYSA-N 0 0 168.196 0.998 10 0 ACAERN CN(C)c1cccc2cnc(C[NH3+])n12 107351829 573541045 /nfs/dbraw/zinc/54/10/45/573541045.db2.gz XEBUUXOFSPAFBQ-UHFFFAOYSA-N 0 0 190.250 0.859 10 0 ACAERN O=Cc1nnnn1-c1cccc(F)c1 107353897 573541066 /nfs/dbraw/zinc/54/10/66/573541066.db2.gz GGSWKVMUSIHSJV-UHFFFAOYSA-N 0 0 192.153 0.614 10 0 ACAERN CCc1nn(C)c2ncc(C[NH3+])cc12 107351805 573541075 /nfs/dbraw/zinc/54/10/75/573541075.db2.gz BYOAAQYLBLBMEZ-UHFFFAOYSA-N 0 0 190.250 0.989 10 0 ACAERN CS(=O)(=O)[C@H](C[NH3+])C1CCCC1 107353775 573541093 /nfs/dbraw/zinc/54/10/93/573541093.db2.gz FJLKHUNEZHMYEE-MRVPVSSYSA-N 0 0 191.296 0.549 10 0 ACAERN C[C@H]1C[NH2+][C@H](C(=O)[O-])CS1 83533664 573541109 /nfs/dbraw/zinc/54/11/09/573541109.db2.gz RATGEBOQZXMXJA-WHFBIAKZSA-N 0 0 161.226 0.165 10 0 ACAERN C[C@@H]1C[C@@H](C[NH2+]CC(=O)[O-])[C@@H](C)O1 686350069 573541112 /nfs/dbraw/zinc/54/11/12/573541112.db2.gz IVJDXRIRLNWSMY-PRJMDXOYSA-N 0 0 187.239 0.474 10 0 ACAERN CCC[C@@H]1CSC[C@H](C(=O)[O-])[NH2+]1 83533847 573541117 /nfs/dbraw/zinc/54/11/17/573541117.db2.gz PTUQDVPKTKOJOS-RNFRBKRXSA-N 0 0 189.280 0.945 10 0 ACAERN COC(=O)C[C@@H]1CC[C@@H]1O 259501065 573541122 /nfs/dbraw/zinc/54/11/22/573541122.db2.gz ARBOTENJXBUJFV-WDSKDSINSA-N 0 0 144.170 0.320 10 0 ACAERN OCc1nc(CC2CCOCC2)no1 258056653 573541124 /nfs/dbraw/zinc/54/11/24/573541124.db2.gz PLACPQRSMXTLBG-UHFFFAOYSA-N 0 0 198.222 0.531 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])CS[C@@H]1C 83534228 573541126 /nfs/dbraw/zinc/54/11/26/573541126.db2.gz QDWOHFDURSZABA-KVQBGUIXSA-N 0 0 175.253 0.553 10 0 ACAERN O=C([O-])[C@@H]1CSC[C@@H](C2CC2)[NH2+]1 83533749 573541142 /nfs/dbraw/zinc/54/11/42/573541142.db2.gz PYDXWDHDXYZFMX-BQBZGAKWSA-N 0 0 187.264 0.555 10 0 ACAERN CC[C@]1(C)CC(=O)N(CC(C)=O)N1 257829085 573541160 /nfs/dbraw/zinc/54/11/60/573541160.db2.gz ITFRASVKTYYTFJ-SECBINFHSA-N 0 0 184.239 0.481 10 0 ACAERN COC[C@@H](C)Oc1ncc(CO)cn1 308615550 573541171 /nfs/dbraw/zinc/54/11/71/573541171.db2.gz RRSHYDHHTXTUCP-SSDOTTSWSA-N 0 0 198.222 0.383 10 0 ACAERN CCC[C@]1(C(=O)OC)NC(=O)C[C@H]1C 238259462 573541189 /nfs/dbraw/zinc/54/11/89/573541189.db2.gz DJMLGYYQMAQXSJ-XCBNKYQSSA-N 0 0 199.250 0.854 10 0 ACAERN Cc1nc(-n2cnc(N)n2)sc1C 83533206 573541191 /nfs/dbraw/zinc/54/11/91/573541191.db2.gz IZRWDOIPZNGDOK-UHFFFAOYSA-N 0 0 195.251 0.923 10 0 ACAERN C[C@@H]([C@H](O)CCC(=O)[O-])[NH+](C)C 238434826 573541202 /nfs/dbraw/zinc/54/12/02/573541202.db2.gz DZBODKIIXMGACJ-NKWVEPMBSA-N 0 0 175.228 0.162 10 0 ACAERN CSc1csc(C(N)=O)n1 238434553 573541216 /nfs/dbraw/zinc/54/12/16/573541216.db2.gz UIXYWITYZTWPQE-UHFFFAOYSA-N 0 0 174.250 0.964 10 0 ACAERN Cc1cc(O)c(CCON)cc1O 258056336 573541224 /nfs/dbraw/zinc/54/12/24/573541224.db2.gz LBQUCSPCOVLCNW-UHFFFAOYSA-N 0 0 183.207 0.839 10 0 ACAERN C[C@H]1[C@H](C2CC2)NCCS1(=O)=O 83534287 573541247 /nfs/dbraw/zinc/54/12/47/573541247.db2.gz LUOMZUPJTMRIQP-POYBYMJQSA-N 0 0 189.280 0.172 10 0 ACAERN CC[C@@H](C)N1CC[C@H](O)C1=O 259501512 573541253 /nfs/dbraw/zinc/54/12/53/573541253.db2.gz SXZOOJFLNPTTNN-RQJHMYQMSA-N 0 0 157.213 0.378 10 0 ACAERN OCC[C@@H]1CO[C@H]([C@H]2CCCO2)O1 258767890 573541269 /nfs/dbraw/zinc/54/12/69/573541269.db2.gz POMBZXGZJWJJNM-HLTSFMKQSA-N 0 0 188.223 0.289 10 0 ACAERN CC[C@@H]1CN[C@@H](C(=O)OC)CS1 83534320 573541312 /nfs/dbraw/zinc/54/13/12/573541312.db2.gz BVJSDPJZJRFPNB-RNFRBKRXSA-N 0 0 189.280 0.643 10 0 ACAERN CC1(CCn2cnnc2)OCCO1 715887297 573541349 /nfs/dbraw/zinc/54/13/49/573541349.db2.gz UQHJRZAKMSQYLW-UHFFFAOYSA-N 0 0 183.211 0.431 10 0 ACAERN CCc1cnc2nnc(CO)n2c1 257829068 573541350 /nfs/dbraw/zinc/54/13/50/573541350.db2.gz IRVNATWWDONYRD-UHFFFAOYSA-N 0 0 178.195 0.179 10 0 ACAERN COC(=O)c1ncoc1N 95535179 573541361 /nfs/dbraw/zinc/54/13/61/573541361.db2.gz CBYSDGQDEISDQJ-UHFFFAOYSA-N 0 0 142.114 0.043 10 0 ACAERN [NH3+]C[C@H](O)c1ccc(F)c(F)c1O 107349440 573541364 /nfs/dbraw/zinc/54/13/64/573541364.db2.gz NRFJMCAWWRMRAO-LURJTMIESA-N 0 0 189.161 0.663 10 0 ACAERN C[C@@H](ON)[C@@H]1CCCOC1 259500484 573541365 /nfs/dbraw/zinc/54/13/65/573541365.db2.gz QOUSBAYUDZVQQD-RNFRBKRXSA-N 0 0 145.202 0.692 10 0 ACAERN O=[S@@]1CCN[C@@H](C(F)(F)F)C1 83534262 573541379 /nfs/dbraw/zinc/54/13/79/573541379.db2.gz RYAJHTWGQZGBAQ-IBDLBZOISA-N 0 0 187.186 0.269 10 0 ACAERN CNc1nc([C@@H]([NH3+])C(=O)[O-])cs1 107348367 573541383 /nfs/dbraw/zinc/54/13/83/573541383.db2.gz GDELLYCJBBXGHJ-SCSAIBSYSA-N 0 0 187.224 0.269 10 0 ACAERN CCCN[C@H](C(N)=O)c1cscn1 126462769 573541385 /nfs/dbraw/zinc/54/13/85/573541385.db2.gz RSAOEWDCPBYYDG-ZETCQYMHSA-N 0 0 199.279 0.669 10 0 ACAERN NNCNCc1cc(F)ccc1F 259105291 573541410 /nfs/dbraw/zinc/54/14/10/573541410.db2.gz ORRDOIFANVZEQC-UHFFFAOYSA-N 0 0 187.193 0.475 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H](C)[C@H]1O 238434498 573543305 /nfs/dbraw/zinc/54/33/05/573543305.db2.gz AFVCRWOYHPOPNJ-ATRFCDNQSA-N 0 0 142.198 0.982 10 0 ACAERN CC(=O)CCN1C[C@@H](C)N(C)C1=O 259614726 573541819 /nfs/dbraw/zinc/54/18/19/573541819.db2.gz XHDRORDZHSTZFG-SSDOTTSWSA-N 0 0 184.239 0.721 10 0 ACAERN CNC(=O)CNc1nc(C)c(C)s1 83532667 573541828 /nfs/dbraw/zinc/54/18/28/573541828.db2.gz DEDFNFHGPFJUKG-UHFFFAOYSA-N 0 0 199.279 0.918 10 0 ACAERN CC(C)C[NH2+]C[C@@](C)(O)C(=O)[O-] 130303936 573543259 /nfs/dbraw/zinc/54/32/59/573543259.db2.gz CJIVOVFJCVXIJT-MRVPVSSYSA-N 0 0 175.228 0.068 10 0 ACAERN [NH3+]C[C@H](O)c1cnnc2ccccc12 107349530 573542806 /nfs/dbraw/zinc/54/28/06/573542806.db2.gz ANLWSEWIGUZUHB-JTQLQIEISA-N 0 0 189.218 0.622 10 0 ACAERN O=C1N[C@@H](CO)C[C@H]1C(F)(F)F 257825032 573542807 /nfs/dbraw/zinc/54/28/07/573542807.db2.gz GYFLROQSRWBNJL-QWWZWVQMSA-N 0 0 183.129 0.046 10 0 ACAERN CC[N@@H+]1CCC[C@@](OC)(C(=O)[O-])C1 257824385 573542815 /nfs/dbraw/zinc/54/28/15/573542815.db2.gz GRWBYFKLVWKAMC-VIFPVBQESA-N 0 0 187.239 0.572 10 0 ACAERN CNc1cc(NCCC(C)=O)ncn1 258764208 573542831 /nfs/dbraw/zinc/54/28/31/573542831.db2.gz YCASTRAHOPJXSZ-UHFFFAOYSA-N 0 0 194.238 0.909 10 0 ACAERN CC[C@@H]1CN[C@H](C(=O)OC)CS1 83534318 573542848 /nfs/dbraw/zinc/54/28/48/573542848.db2.gz BVJSDPJZJRFPNB-RQJHMYQMSA-N 0 0 189.280 0.643 10 0 ACAERN NC(=O)NC(=O)CC[C@@H]1CCCO1 83525727 573542855 /nfs/dbraw/zinc/54/28/55/573542855.db2.gz WCPXJKWZAXKBGD-LURJTMIESA-N 0 0 186.211 0.141 10 0 ACAERN O=C1N=NC(CC[C@@H]2CCCO2)O1 83525699 573542883 /nfs/dbraw/zinc/54/28/83/573542883.db2.gz OMSNILKOZFEGAF-LURJTMIESA-N 0 0 184.195 0.887 10 0 ACAERN CSc1c2ncnc-2nc(N)n1C 238434635 573542887 /nfs/dbraw/zinc/54/28/87/573542887.db2.gz XBBSXUOITFWXLS-UHFFFAOYSA-N 0 0 195.251 0.619 10 0 ACAERN C[C@@H]1[C@H](C2CC2)NCCS1(=O)=O 83534286 573542906 /nfs/dbraw/zinc/54/29/06/573542906.db2.gz LUOMZUPJTMRIQP-HTRCEHHLSA-N 0 0 189.280 0.172 10 0 ACAERN O=C([O-])[C@@H]1CCC(F)(F)CC[NH2+]1 257825495 573542922 /nfs/dbraw/zinc/54/29/22/573542922.db2.gz HBGKOSLMRCWOFN-YFKPBYRVSA-N 0 0 179.166 0.848 10 0 ACAERN CC[C@@H]1C[NH2+][C@H](C(=O)[O-])CS1 83533659 573542930 /nfs/dbraw/zinc/54/29/30/573542930.db2.gz PHKCRQLHVIEHMP-RITPCOANSA-N 0 0 175.253 0.555 10 0 ACAERN O=C1N[C@H](CO)C[C@H]1C(F)(F)F 257825031 573542955 /nfs/dbraw/zinc/54/29/55/573542955.db2.gz GYFLROQSRWBNJL-IUYQGCFVSA-N 0 0 183.129 0.046 10 0 ACAERN [NH3+]Cc1cn(-c2ccccc2)[nH]c1=O 107349792 573542958 /nfs/dbraw/zinc/54/29/58/573542958.db2.gz GWNQOUMHOCVPAD-UHFFFAOYSA-N 0 0 189.218 0.624 10 0 ACAERN CCc1nc([C@@H]2COCCN2)[nH]c1C 257824368 573542990 /nfs/dbraw/zinc/54/29/90/573542990.db2.gz GVOIJOPLNJWIHH-VIFPVBQESA-N 0 0 195.266 0.941 10 0 ACAERN CSc1c2[nH]cnc2nc(=O)n1C 238434618 573542996 /nfs/dbraw/zinc/54/29/96/573542996.db2.gz XPSYFDAJLFYYLL-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)C[C@H]2[C@@H](C)O 238435307 573543031 /nfs/dbraw/zinc/54/30/31/573543031.db2.gz QLQBEQFUHDEPJN-RQJHMYQMSA-N 0 0 179.219 0.704 10 0 ACAERN COC(=O)C[C@H]1CC[C@H]1O 259501061 573543034 /nfs/dbraw/zinc/54/30/34/573543034.db2.gz ARBOTENJXBUJFV-PHDIDXHHSA-N 0 0 144.170 0.320 10 0 ACAERN CC(C)CN1CCC(=O)N1CC[NH3+] 257825061 573543073 /nfs/dbraw/zinc/54/30/73/573543073.db2.gz GZGNTNOIFHQGCS-UHFFFAOYSA-N 0 0 185.271 0.050 10 0 ACAERN CCN[C@@H](C(N)=O)c1cscn1 126457541 573543095 /nfs/dbraw/zinc/54/30/95/573543095.db2.gz RFBDVBMULPINGS-ZCFIWIBFSA-N 0 0 185.252 0.279 10 0 ACAERN CC(C)(C)O[C@@H](CO)CCO 220689704 573543114 /nfs/dbraw/zinc/54/31/14/573543114.db2.gz CAYYHCROOKADBH-SSDOTTSWSA-N 0 0 162.229 0.545 10 0 ACAERN Cc1ccccc1-n1nnnc1C=O 107348760 573543161 /nfs/dbraw/zinc/54/31/61/573543161.db2.gz QCDDVWIRXUSUID-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN CC[C@@H]1C[NH2+][C@@H](C(=O)[O-])CS1 83533661 573543239 /nfs/dbraw/zinc/54/32/39/573543239.db2.gz PHKCRQLHVIEHMP-PHDIDXHHSA-N 0 0 175.253 0.555 10 0 ACAERN O=C1[C@@H](O)CCN1C1CCCC1 259499827 573543183 /nfs/dbraw/zinc/54/31/83/573543183.db2.gz SVASPNFROOGPJW-QMMMGPOBSA-N 0 0 169.224 0.522 10 0 ACAERN Cc1nnn(-c2cccc(O)c2)c1N 257824846 573543203 /nfs/dbraw/zinc/54/32/03/573543203.db2.gz HARZBVLJHGWBRZ-UHFFFAOYSA-N 0 0 190.206 0.864 10 0 ACAERN CC(C)CC(=O)[C@@H]1CN(C)CCN1C 86640671 573543217 /nfs/dbraw/zinc/54/32/17/573543217.db2.gz NCXUBQTXQBQXNL-JTQLQIEISA-N 0 0 198.310 0.847 10 0 ACAERN [NH3+]C[C@@H](O)c1cnnc2ccccc12 107349529 573543224 /nfs/dbraw/zinc/54/32/24/573543224.db2.gz ANLWSEWIGUZUHB-SNVBAGLBSA-N 0 0 189.218 0.622 10 0 ACAERN CC(C)CN1C(=O)CCN1[C@H](C)C[NH3+] 257825134 573543231 /nfs/dbraw/zinc/54/32/31/573543231.db2.gz FKFCIFPNNNKXIM-SECBINFHSA-N 0 0 199.298 0.439 10 0 ACAERN OCC[C@@H]1CO[C@@H]([C@@H]2CCCO2)O1 258767892 573543326 /nfs/dbraw/zinc/54/33/26/573543326.db2.gz POMBZXGZJWJJNM-HRDYMLBCSA-N 0 0 188.223 0.289 10 0 ACAERN C[NH2+]CC(C)(C)CC(=O)[O-] 95533145 573543336 /nfs/dbraw/zinc/54/33/36/573543336.db2.gz JXWSNWGMAFYUBM-UHFFFAOYSA-N 0 0 145.202 0.707 10 0 ACAERN O=C([O-])[C@@]1(C2CCC2)COCCC[NH2+]1 257824565 573543340 /nfs/dbraw/zinc/54/33/40/573543340.db2.gz FIYLCEWMOIZZCJ-JTQLQIEISA-N 0 0 199.250 0.620 10 0 ACAERN CCOC(=O)/C=C\NC/C=C/CO 717476715 573543346 /nfs/dbraw/zinc/54/33/46/573543346.db2.gz OZUXPSSWHXGKNF-BZDQXIRASA-N 0 0 185.223 0.201 10 0 ACAERN CCN[C@H](C(N)=O)c1csc(C)n1 126457804 573543364 /nfs/dbraw/zinc/54/33/64/573543364.db2.gz MKARGHLILMULGC-ZETCQYMHSA-N 0 0 199.279 0.587 10 0 ACAERN COC(=O)C[C@H]1CC[C@@H]1O 259501062 573543372 /nfs/dbraw/zinc/54/33/72/573543372.db2.gz ARBOTENJXBUJFV-RITPCOANSA-N 0 0 144.170 0.320 10 0 ACAERN C[C@@H]1CCC(=O)[C@H](O)[C@@H]1C 238435446 573543412 /nfs/dbraw/zinc/54/34/12/573543412.db2.gz AWXQUYFJBCJRCJ-ATRFCDNQSA-N 0 0 142.198 0.982 10 0 ACAERN CC[C@@H]1[NH2+][C@@H](C(=O)[O-])CS[C@H]1C 83533780 573543429 /nfs/dbraw/zinc/54/34/29/573543429.db2.gz CVYADHYUUDLNFI-LYFYHCNISA-N 0 0 189.280 0.943 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)N(C)C)[C@@H]1O 238434771 573543470 /nfs/dbraw/zinc/54/34/70/573543470.db2.gz DZTXEAUNPJWRLH-BWZBUEFSSA-N 0 0 171.240 0.482 10 0 ACAERN O=C1N[C@H](CO)C[C@@H]1C(F)(F)F 257825030 573543517 /nfs/dbraw/zinc/54/35/17/573543517.db2.gz GYFLROQSRWBNJL-IMJSIDKUSA-N 0 0 183.129 0.046 10 0 ACAERN CSc1nc(=N)c(N)cn1C 238434873 573543542 /nfs/dbraw/zinc/54/35/42/573543542.db2.gz GLEJWVQDUFRADT-UHFFFAOYSA-N 0 0 170.241 0.204 10 0 ACAERN CCOC(=O)/C=C/NC/C=C/CO 717476713 573543560 /nfs/dbraw/zinc/54/35/60/573543560.db2.gz OZUXPSSWHXGKNF-BDWKERMESA-N 0 0 185.223 0.201 10 0 ACAERN COC(=O)C[C@@H]1CC[C@H]1O 259501058 573543571 /nfs/dbraw/zinc/54/35/71/573543571.db2.gz ARBOTENJXBUJFV-NTSWFWBYSA-N 0 0 144.170 0.320 10 0 ACAERN O=Cc1nnnn1-c1ccc(F)cc1 107353899 573543584 /nfs/dbraw/zinc/54/35/84/573543584.db2.gz ZBEGLJXPWOUACM-UHFFFAOYSA-N 0 0 192.153 0.614 10 0 ACAERN C[C@H]1C(=O)C[C@H](O)C1(C)C 238434519 573543586 /nfs/dbraw/zinc/54/35/86/573543586.db2.gz WMIZOTQIMMJUFR-FSPLSTOPSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@@H]1C[NH2+][C@H](C(=O)[O-])CS1 83533663 573543590 /nfs/dbraw/zinc/54/35/90/573543590.db2.gz RATGEBOQZXMXJA-UHNVWZDZSA-N 0 0 161.226 0.165 10 0 ACAERN C[C@H](CCO)CC(=O)N(C)C 200222249 573543592 /nfs/dbraw/zinc/54/35/92/573543592.db2.gz IXIYMNGBOLNHTJ-SSDOTTSWSA-N 0 0 159.229 0.483 10 0 ACAERN [NH3+]Cc1nn(C2CC2)c2c1C[NH2+]CC2 257825249 573543594 /nfs/dbraw/zinc/54/35/94/573543594.db2.gz HBUNLTQHJZKCTQ-UHFFFAOYSA-N 0 0 192.266 0.322 10 0 ACAERN O[C@@H](CF)CO[C@@H]1CCCCO1 238678318 573543596 /nfs/dbraw/zinc/54/35/96/573543596.db2.gz HUXZYHTUSCQUJI-JGVFFNPUSA-N 0 0 178.203 0.860 10 0 ACAERN CSc1nc(=N)n(C(N)=O)s1 238434908 573543598 /nfs/dbraw/zinc/54/35/98/573543598.db2.gz ARGDTHHOUABZMF-UHFFFAOYSA-N 0 0 190.253 0.073 10 0 ACAERN C[C@H](NC=O)[C@@H](O)c1ccco1 238435491 573543633 /nfs/dbraw/zinc/54/36/33/573543633.db2.gz YBBDXFUVDSEXEF-POYBYMJQSA-N 0 0 169.180 0.448 10 0 ACAERN CCO[C@@H](C)OCC[C@](C)(O)CO 213304644 573543648 /nfs/dbraw/zinc/54/36/48/573543648.db2.gz RRJUSVGPWWSQNW-BDAKNGLRSA-N 0 0 192.255 0.519 10 0 ACAERN COc1ccc2c(c1)C[NH2+][C@H](CO)C2 107356658 573543657 /nfs/dbraw/zinc/54/36/57/573543657.db2.gz WQKHTVBODAWROI-JTQLQIEISA-N 0 0 193.246 0.702 10 0 ACAERN CCCC(=O)[C@H]1CN(C)CCN1C 86640741 573543713 /nfs/dbraw/zinc/54/37/13/573543713.db2.gz VMTGBGBOLYASPH-SECBINFHSA-N 0 0 184.283 0.601 10 0 ACAERN CO[C@](C)(c1ccccc1)[C@H](O)CO 308611323 573543723 /nfs/dbraw/zinc/54/37/23/573543723.db2.gz YLTPTFSPHCXFNW-GHMZBOCLSA-N 0 0 196.246 0.901 10 0 ACAERN C[NH2+][C@@H](C)c1c(C)nn(CCO)c1C 257825253 573543729 /nfs/dbraw/zinc/54/37/29/573543729.db2.gz HCBWBISWHGFNKA-ZETCQYMHSA-N 0 0 197.282 0.773 10 0 ACAERN C[C@@H](C[NH3+])[C@@H](O)c1occc1C(=O)[O-] 308618679 573543770 /nfs/dbraw/zinc/54/37/70/573543770.db2.gz TXZPHBFZRXZIMD-CAHLUQPWSA-N 0 0 199.206 0.606 10 0 ACAERN C[NH2+]Cc1cncnc1N1CCCC1 107355705 573543771 /nfs/dbraw/zinc/54/37/71/573543771.db2.gz FMCYTGVLRFCUDR-UHFFFAOYSA-N 0 0 192.266 0.796 10 0 ACAERN CC[C@H]1CSC[C@H](C(=O)OC)N1 83534072 573543773 /nfs/dbraw/zinc/54/37/73/573543773.db2.gz QFKBONLMLJVQKW-NKWVEPMBSA-N 0 0 189.280 0.643 10 0 ACAERN CCCCC[NH2+]C[C@](C)(O)C(=O)[O-] 130311057 573543791 /nfs/dbraw/zinc/54/37/91/573543791.db2.gz CRFVBDPMQUHALJ-VIFPVBQESA-N 0 0 189.255 0.602 10 0 ACAERN C[C@H](NC=O)[C@@H](O)c1ccoc1 238435517 573543793 /nfs/dbraw/zinc/54/37/93/573543793.db2.gz VWXFNQDFDOCROK-POYBYMJQSA-N 0 0 169.180 0.448 10 0 ACAERN C[C@@H]1CCC(=O)[C@H](C)[C@@H]1O 238435322 573543889 /nfs/dbraw/zinc/54/38/89/573543889.db2.gz AFVCRWOYHPOPNJ-GKROBHDKSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@H](N)c1nnc(C[C@@H]2CCCO2)o1 83525382 573543893 /nfs/dbraw/zinc/54/38/93/573543893.db2.gz DDMYDRNDSYZQJY-BQBZGAKWSA-N 0 0 197.238 0.811 10 0 ACAERN C[C@H](c1ccccc1)[C@H](O)N(C)N 238435067 573543910 /nfs/dbraw/zinc/54/39/10/573543910.db2.gz QXJBHJOZJKLADI-SCZZXKLOSA-N 0 0 180.251 0.914 10 0 ACAERN OCc1cnnc(Br)n1 257825258 573543934 /nfs/dbraw/zinc/54/39/34/573543934.db2.gz HCIYOSLYCYQIBV-UHFFFAOYSA-N 0 0 190.000 0.126 10 0 ACAERN Cn1cc(C=O)cc(Cl)c1=O 257825106 573543960 /nfs/dbraw/zinc/54/39/60/573543960.db2.gz HAVIOMCQBBQCKH-UHFFFAOYSA-N 0 0 171.583 0.851 10 0 ACAERN CN1CCN(C)[C@@H](C(=O)C(C)(C)C)C1 86640771 573543975 /nfs/dbraw/zinc/54/39/75/573543975.db2.gz OJJZMOLQQXHIHL-SECBINFHSA-N 0 0 198.310 0.847 10 0 ACAERN COc1cccc2c1C[C@@H](CO)[NH2+]C2 107356671 573543977 /nfs/dbraw/zinc/54/39/77/573543977.db2.gz SURAUMCKWQDQCL-VIFPVBQESA-N 0 0 193.246 0.702 10 0 ACAERN C[C@@H](N)c1nnc(C[C@@H]2CCCO2)o1 83525383 573543988 /nfs/dbraw/zinc/54/39/88/573543988.db2.gz DDMYDRNDSYZQJY-RQJHMYQMSA-N 0 0 197.238 0.811 10 0 ACAERN C[C@@H](ON)[C@H]1CCCOC1 259500486 573544027 /nfs/dbraw/zinc/54/40/27/573544027.db2.gz QOUSBAYUDZVQQD-RQJHMYQMSA-N 0 0 145.202 0.692 10 0 ACAERN CC(C)[C@H]([NH3+])C(=O)[S-] 95572578 573544028 /nfs/dbraw/zinc/54/40/28/573544028.db2.gz UIVBFOGEBSZGPM-BYPYZUCNSA-N 0 0 133.216 0.426 10 0 ACAERN CCN[C@@H](C(N)=O)c1csc(C)n1 126457957 573544029 /nfs/dbraw/zinc/54/40/29/573544029.db2.gz MKARGHLILMULGC-SSDOTTSWSA-N 0 0 199.279 0.587 10 0 ACAERN CC[C@@H](C)N1CC[C@@H](O)C1=O 259501510 573544030 /nfs/dbraw/zinc/54/40/30/573544030.db2.gz SXZOOJFLNPTTNN-RNFRBKRXSA-N 0 0 157.213 0.378 10 0 ACAERN O=C1NC[C@H](C2CCOCC2)CO1 257825097 573544076 /nfs/dbraw/zinc/54/40/76/573544076.db2.gz HAKBZVYDNRRKCU-QMMMGPOBSA-N 0 0 185.223 0.769 10 0 ACAERN NC(=O)[C@@H](NC1CC1)c1cscn1 126464154 573544088 /nfs/dbraw/zinc/54/40/88/573544088.db2.gz WPPDUIGFWCAYSF-ZETCQYMHSA-N 0 0 197.263 0.422 10 0 ACAERN CSc1nc(=O)cc(CO)s1 238435211 573544098 /nfs/dbraw/zinc/54/40/98/573544098.db2.gz OBTZXLPMIZWIBA-UHFFFAOYSA-N 0 0 189.261 0.718 10 0 ACAERN CC[C@@H]1[NH2+][C@@H](C(=O)[O-])CS[C@@H]1C 83533782 573544115 /nfs/dbraw/zinc/54/41/15/573544115.db2.gz CVYADHYUUDLNFI-DSYKOEDSSA-N 0 0 189.280 0.943 10 0 ACAERN CCC[C@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 83533850 573544128 /nfs/dbraw/zinc/54/41/28/573544128.db2.gz PTUQDVPKTKOJOS-BQBZGAKWSA-N 0 0 189.280 0.945 10 0 ACAERN C[C@@H](N)c1nnc(C[C@H]2CCCO2)o1 83525385 573544178 /nfs/dbraw/zinc/54/41/78/573544178.db2.gz DDMYDRNDSYZQJY-RNFRBKRXSA-N 0 0 197.238 0.811 10 0 ACAERN C[NH2+][C@H](CN(C)c1ccc[nH]1)C(=O)[O-] 259105264 573544187 /nfs/dbraw/zinc/54/41/87/573544187.db2.gz OQXFQHNYZOWZIM-SSDOTTSWSA-N 0 0 197.238 0.124 10 0 ACAERN OCC[C@@H]1CO[C@@H]([C@H]2CCCO2)O1 258767895 573544191 /nfs/dbraw/zinc/54/41/91/573544191.db2.gz POMBZXGZJWJJNM-IWSPIJDZSA-N 0 0 188.223 0.289 10 0 ACAERN CNC(=O)[C@@H](C)N[C@@H](C)c1ccon1 308626280 573544993 /nfs/dbraw/zinc/54/49/93/573544993.db2.gz WOFZTBPJBLXRJD-NKWVEPMBSA-N 0 0 197.238 0.460 10 0 ACAERN CCOc1cnnn1C(C)(C)CO 238262082 573545021 /nfs/dbraw/zinc/54/50/21/573545021.db2.gz IWRGLWKXDYHMDB-UHFFFAOYSA-N 0 0 185.227 0.404 10 0 ACAERN CC1=C(C(N)=O)CC[C@@H](C)O1 238436633 573545026 /nfs/dbraw/zinc/54/50/26/573545026.db2.gz RFLZOWVHLJZULA-RXMQYKEDSA-N 0 0 155.197 0.945 10 0 ACAERN COC(=O)C[C@@H]1CO[C@@H](C)C[C@H]1O 259501198 573545028 /nfs/dbraw/zinc/54/50/28/573545028.db2.gz ATHIKLYLTWERQZ-XLPZGREQSA-N 0 0 188.223 0.335 10 0 ACAERN C[C@H]1C(=O)NCCc2cccn21 238436384 573545032 /nfs/dbraw/zinc/54/50/32/573545032.db2.gz UPEUPHLQSMUQAN-ZETCQYMHSA-N 0 0 164.208 0.721 10 0 ACAERN O=C1[C@H](O)CCN1Cc1ccncc1 259501513 573545069 /nfs/dbraw/zinc/54/50/69/573545069.db2.gz SXZUKSRGYNUUAS-SECBINFHSA-N 0 0 192.218 0.175 10 0 ACAERN CC(O)=C1CC[C@@H](C)OC1=O 238436056 573545071 /nfs/dbraw/zinc/54/50/71/573545071.db2.gz FHNHOSBLMONLGL-VDTYLAMSSA-N 0 0 156.181 0.917 10 0 ACAERN CCOC(=O)N(C)O[C@@H](CC)CO 238264093 573545121 /nfs/dbraw/zinc/54/51/21/573545121.db2.gz BGXWCCKGIWAQJH-ZETCQYMHSA-N 0 0 191.227 0.777 10 0 ACAERN C[C@@H]([NH3+])c1ncc2c(n1)COCC2 257825034 573545140 /nfs/dbraw/zinc/54/51/40/573545140.db2.gz GYFTXDWBRNBUCL-ZCFIWIBFSA-N 0 0 179.223 0.569 10 0 ACAERN CC(C)C[C@H]1CN(CCO)C(=O)N1 258770137 573545169 /nfs/dbraw/zinc/54/51/69/573545169.db2.gz LDDDTTTZVVDUCX-QMMMGPOBSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@H](NC=O)[C@H](O)c1ccsc1 238435622 573545189 /nfs/dbraw/zinc/54/51/89/573545189.db2.gz GRYQIXJKLSIZEO-XPUUQOCRSA-N 0 0 185.248 0.916 10 0 ACAERN C[C@@]1(C(=O)[O-])COC[C@H]1[NH+]1CCCC1 86658705 573545522 /nfs/dbraw/zinc/54/55/22/573545522.db2.gz UBDPAFBGJBWKJE-PSASIEDQSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@@H](O)CN1OC2(CCCC2)CC1=O 257824576 573545227 /nfs/dbraw/zinc/54/52/27/573545227.db2.gz FJOVOJNNCKHALP-MRVPVSSYSA-N 0 0 199.250 0.844 10 0 ACAERN COC(=O)c1ncn(C2CCC2)c1N 107361340 573545249 /nfs/dbraw/zinc/54/52/49/573545249.db2.gz PBICROPKNQICOV-UHFFFAOYSA-N 0 0 195.222 0.977 10 0 ACAERN CC(C)CN1C(=O)CCN1[C@@H](C)C[NH3+] 257825135 573545301 /nfs/dbraw/zinc/54/53/01/573545301.db2.gz FKFCIFPNNNKXIM-VIFPVBQESA-N 0 0 199.298 0.439 10 0 ACAERN CC(=O)N1CCC[C@@H]1[C@H](C)C(N)=O 238436308 573545320 /nfs/dbraw/zinc/54/53/20/573545320.db2.gz HFXMYNMUJYECDN-POYBYMJQSA-N 0 0 184.239 0.119 10 0 ACAERN CC(C)[C@H]1[NH2+][C@@H](CO)Cc2nc[nH]c21 257825291 573545367 /nfs/dbraw/zinc/54/53/67/573545367.db2.gz HDGUSPVZKUOCLY-VXNVDRBHSA-N 0 0 195.266 0.613 10 0 ACAERN O=C([O-])[C@]1(C2CCC2)COCCC[NH2+]1 257824566 573545530 /nfs/dbraw/zinc/54/55/30/573545530.db2.gz FIYLCEWMOIZZCJ-SNVBAGLBSA-N 0 0 199.250 0.620 10 0 ACAERN COC(C/C(C)=C/CO)OC 39116094 573545531 /nfs/dbraw/zinc/54/55/31/573545531.db2.gz ICPLWGVKDJKOCR-QPJJXVBHSA-N 0 0 160.213 0.934 10 0 ACAERN COc1[nH]ccc1[C@H]([NH3+])C(=O)[O-] 238436663 573545467 /nfs/dbraw/zinc/54/54/67/573545467.db2.gz YKGHXGNGWBIYOV-YFKPBYRVSA-N 0 0 170.168 0.108 10 0 ACAERN OC[C@H](O)CSC(F)F 86660278 573545472 /nfs/dbraw/zinc/54/54/72/573545472.db2.gz XARYKQDHCRBIBW-VKHMYHEASA-N 0 0 158.169 0.295 10 0 ACAERN Brc1cnc2nccnn12 107367264 573545704 /nfs/dbraw/zinc/54/57/04/573545704.db2.gz JYJSSOBJHVIBLL-UHFFFAOYSA-N 0 0 199.011 0.887 10 0 ACAERN C[C@H](CO)[C@@H](O)c1ccccn1 238436009 573545726 /nfs/dbraw/zinc/54/57/26/573545726.db2.gz CUIRCWHUMKCUCF-VXNVDRBHSA-N 0 0 167.208 0.743 10 0 ACAERN Cc1[n-]n(C)c(=O)c1[C@H]1CCCC[NH2+]1 107362152 573545735 /nfs/dbraw/zinc/54/57/35/573545735.db2.gz NHOPAYMSJKWKLM-MRVPVSSYSA-N 0 0 195.266 0.836 10 0 ACAERN NCc1ncc([C@@H]2CCCO2)o1 83554484 573545752 /nfs/dbraw/zinc/54/57/52/573545752.db2.gz FYJUDXXJCIHRHR-LURJTMIESA-N 0 0 168.196 0.985 10 0 ACAERN C[C@]1(C(=O)[O-])COC[C@@H]1[NH+]1CCCC1 86658702 573545755 /nfs/dbraw/zinc/54/57/55/573545755.db2.gz UBDPAFBGJBWKJE-WPRPVWTQSA-N 0 0 199.250 0.572 10 0 ACAERN CCOC(=O)CCC[C@@H]1CCNC1=O 238263723 573545775 /nfs/dbraw/zinc/54/57/75/573545775.db2.gz ZITAHBZQXZHDGX-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN CS(=O)(=O)CCC1=C[C@@H](O)CC1 83549013 573545778 /nfs/dbraw/zinc/54/57/78/573545778.db2.gz SDHZIMSEHLXWRW-QMMMGPOBSA-N 0 0 190.264 0.502 10 0 ACAERN C[C@H](CO)[N@H+](C)CCc1nccn1C 126504380 573545803 /nfs/dbraw/zinc/54/58/03/573545803.db2.gz RTFRQBQFNNVRQP-SECBINFHSA-N 0 0 197.282 0.275 10 0 ACAERN CN(C(=O)C(N)=O)c1cccs1 258767631 573545812 /nfs/dbraw/zinc/54/58/12/573545812.db2.gz NVHRYWFVFDOKTG-UHFFFAOYSA-N 0 0 184.220 0.196 10 0 ACAERN O=C1CCC(N2C(=O)C=CC2=O)CC1 86662596 573549088 /nfs/dbraw/zinc/54/90/88/573549088.db2.gz IZZFWLLMTBJKIK-UHFFFAOYSA-N 0 0 193.202 0.423 10 0 ACAERN CC(C)(C)c1cc(N)c(N)nn1 259503600 573546915 /nfs/dbraw/zinc/54/69/15/573546915.db2.gz REXSVHUKYXJHIF-UHFFFAOYSA-N 0 0 166.228 0.939 10 0 ACAERN CCOCCCNOC 83551199 573546974 /nfs/dbraw/zinc/54/69/74/573546974.db2.gz ANRHMMVLRSARMX-UHFFFAOYSA-N 0 0 133.191 0.564 10 0 ACAERN Cc1nn(C(C)C)cc1[C@@H]([NH3+])C(=O)[O-] 107365393 573547022 /nfs/dbraw/zinc/54/70/22/573547022.db2.gz DKJUJGZEPBLJDD-MRVPVSSYSA-N 0 0 197.238 0.857 10 0 ACAERN C[C@@H]1CCC(=O)[C@H]2COC(=O)N12 238435788 573547064 /nfs/dbraw/zinc/54/70/64/573547064.db2.gz LHGPONCLFQUDED-PHDIDXHHSA-N 0 0 169.180 0.559 10 0 ACAERN C[NH2+]Cc1nc(C(F)(F)F)nn1C 107358323 573547134 /nfs/dbraw/zinc/54/71/34/573547134.db2.gz SUCJVQYPIYUQKQ-UHFFFAOYSA-N 0 0 194.160 0.553 10 0 ACAERN CCc1nncnc1N 259119640 573549116 /nfs/dbraw/zinc/54/91/16/573549116.db2.gz INOJECHCXBGGFI-UHFFFAOYSA-N 0 0 124.147 0.016 10 0 ACAERN CC(C)CCN1CC[C@@H](O)C1=O 259503164 573547167 /nfs/dbraw/zinc/54/71/67/573547167.db2.gz TVPORUXKTFFLJV-MRVPVSSYSA-N 0 0 171.240 0.626 10 0 ACAERN Nc1nccnc1NC(=O)C1CC1 224289073 573547182 /nfs/dbraw/zinc/54/71/82/573547182.db2.gz UQNHJWCXFBEBKN-UHFFFAOYSA-N 0 0 178.195 0.407 10 0 ACAERN Cc1ccccc1[C@H](CO)CN(C)N 257829699 573547208 /nfs/dbraw/zinc/54/72/08/573547208.db2.gz ITPPQWOEGFLPBK-JTQLQIEISA-N 0 0 194.278 0.876 10 0 ACAERN CCCN(CC(N)=O)[C@H]1CCCC1=O 308611543 573547227 /nfs/dbraw/zinc/54/72/27/573547227.db2.gz NPSVYZMUIGSEFG-QMMMGPOBSA-N 0 0 198.266 0.305 10 0 ACAERN CSc1ccc([C@@H](N)NN)cc1 259119342 573547241 /nfs/dbraw/zinc/54/72/41/573547241.db2.gz AIYOXANWTKKBOL-QMMMGPOBSA-N 0 0 183.280 0.829 10 0 ACAERN CN(O)C[C@@H]1CCCCS1(=O)=O 257825812 573547265 /nfs/dbraw/zinc/54/72/65/573547265.db2.gz HIVJCTUBKOGISP-ZETCQYMHSA-N 0 0 193.268 0.275 10 0 ACAERN C/C=C/CSC[C@@H](O)CO 86660473 573547307 /nfs/dbraw/zinc/54/73/07/573547307.db2.gz ZZQUKTWVKKJCIG-AIYRYJHASA-N 0 0 162.254 0.649 10 0 ACAERN C[C@H]1CCC[N@@H+]1[C@]1(C(=O)[O-])CCOC1 86658177 573547315 /nfs/dbraw/zinc/54/73/15/573547315.db2.gz FTSLNKGXNSBHRU-WCBMZHEXSA-N 0 0 199.250 0.714 10 0 ACAERN CC(=O)[C@H](O)/C=C\c1cccc(=O)o1 308626467 573547343 /nfs/dbraw/zinc/54/73/43/573547343.db2.gz MSACBHQYEZEPLT-SSJHQANKSA-N 0 0 194.186 0.603 10 0 ACAERN CC(=O)c1nc(N)c2c(n1)CCC2 257825586 573547344 /nfs/dbraw/zinc/54/73/44/573547344.db2.gz HEBDIICMWNEUCS-UHFFFAOYSA-N 0 0 177.207 0.750 10 0 ACAERN C[C@H](CO)[C@@H]1CS(=O)(=O)C1(C)C 238436369 573547375 /nfs/dbraw/zinc/54/73/75/573547375.db2.gz VJLVRVZSMVIRFQ-RQJHMYQMSA-N 0 0 192.280 0.438 10 0 ACAERN CN(O)C[C@H]1CCCCS1(=O)=O 257825811 573547396 /nfs/dbraw/zinc/54/73/96/573547396.db2.gz HIVJCTUBKOGISP-SSDOTTSWSA-N 0 0 193.268 0.275 10 0 ACAERN COCCN1C(=O)CN[C@]1(C)C1CC1 308627569 573547450 /nfs/dbraw/zinc/54/74/50/573547450.db2.gz XGTXASFEJLYHLW-JTQLQIEISA-N 0 0 198.266 0.191 10 0 ACAERN C[C@H](NC=O)[C@H](O)c1ccco1 238435587 573547453 /nfs/dbraw/zinc/54/74/53/573547453.db2.gz YBBDXFUVDSEXEF-XPUUQOCRSA-N 0 0 169.180 0.448 10 0 ACAERN COCOC(C)(C)CCO 95628541 573549022 /nfs/dbraw/zinc/54/90/22/573549022.db2.gz BESXCEKGHOTTQS-UHFFFAOYSA-N 0 0 148.202 0.768 10 0 ACAERN CCOC(=O)[C@@H]1[C@H](O)CCCN1C 259502029 573547468 /nfs/dbraw/zinc/54/74/68/573547468.db2.gz AUKSZPYJNAVVKX-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN COc1[nH]ccc1[C@@H]([NH3+])C(=O)[O-] 238436456 573547486 /nfs/dbraw/zinc/54/74/86/573547486.db2.gz YKGHXGNGWBIYOV-RXMQYKEDSA-N 0 0 170.168 0.108 10 0 ACAERN C[C@@H]1C(=O)NC(=O)[C@H](C)C1(C)C 238436081 573547533 /nfs/dbraw/zinc/54/75/33/573547533.db2.gz ISBXVXQXNPUQKM-OLQVQODUSA-N 0 0 169.224 0.941 10 0 ACAERN CCn1ccc(C(=O)NC)cc1=O 220735733 573547537 /nfs/dbraw/zinc/54/75/37/573547537.db2.gz SXJMLVHSDYSDCN-UHFFFAOYSA-N 0 0 180.207 0.228 10 0 ACAERN Cn1cc(C2=C[C@H](O)CC2)cn1 83549212 573547540 /nfs/dbraw/zinc/54/75/40/573547540.db2.gz QJFHPASVDOVRDP-SECBINFHSA-N 0 0 164.208 0.958 10 0 ACAERN COC(=O)[C@@H](N)Cc1ncccc1C 95640217 573547582 /nfs/dbraw/zinc/54/75/82/573547582.db2.gz QZVMDNQPXZCIOF-QMMMGPOBSA-N 0 0 194.234 0.433 10 0 ACAERN CC(=O)Oc1ccccc(=O)c1 197386276 573547598 /nfs/dbraw/zinc/54/75/98/573547598.db2.gz OPBUVDSLQMVZQY-UHFFFAOYSA-N 0 0 164.160 0.972 10 0 ACAERN CCOCc1cnc(CN)o1 83554472 573547609 /nfs/dbraw/zinc/54/76/09/573547609.db2.gz GEFIIXLGAITTHU-UHFFFAOYSA-N 0 0 156.185 0.670 10 0 ACAERN OC[C@@H](O)CSC(F)F 86660279 573547621 /nfs/dbraw/zinc/54/76/21/573547621.db2.gz XARYKQDHCRBIBW-GSVOUGTGSA-N 0 0 158.169 0.295 10 0 ACAERN Cn1ccnc1C1=C[C@H](O)CC1 83548623 573547648 /nfs/dbraw/zinc/54/76/48/573547648.db2.gz BNYGHRHZRYFVSQ-MRVPVSSYSA-N 0 0 164.208 0.958 10 0 ACAERN Cc1cc(N(C)CCO)ccc1CO 50582890 573547659 /nfs/dbraw/zinc/54/76/59/573547659.db2.gz VOOFRAQQGHUDKK-UHFFFAOYSA-N 0 0 195.262 0.916 10 0 ACAERN Cn1nccc1C1=C[C@H](O)CC1 83549124 573547662 /nfs/dbraw/zinc/54/76/62/573547662.db2.gz UAMPJACCSXNMPG-MRVPVSSYSA-N 0 0 164.208 0.958 10 0 ACAERN C[C@@]1(C(=O)[O-])COC[C@@H]1[NH+]1CCCC1 86658703 573547665 /nfs/dbraw/zinc/54/76/65/573547665.db2.gz UBDPAFBGJBWKJE-WCBMZHEXSA-N 0 0 199.250 0.572 10 0 ACAERN Cc1[n-]n(C)c(=O)c1[C@H]1CCCC[NH2+]1 107362142 573547692 /nfs/dbraw/zinc/54/76/92/573547692.db2.gz ODJYIBSADMLMQJ-BDAKNGLRSA-N 0 0 195.266 0.593 10 0 ACAERN CC(C)CC[N@H+](CCN)CC(=O)[O-] 259505371 573547700 /nfs/dbraw/zinc/54/77/00/573547700.db2.gz UCNQSEHTKGKHDU-UHFFFAOYSA-N 0 0 188.271 0.378 10 0 ACAERN NCc1ncc([C@H]2CCOC2)o1 83554414 573547729 /nfs/dbraw/zinc/54/77/29/573547729.db2.gz GBFVEQJAKBKEFQ-LURJTMIESA-N 0 0 168.196 0.637 10 0 ACAERN O=C([O-])[C@H]1COC[C@H]1[NH+]1CCCC1 86658698 573547747 /nfs/dbraw/zinc/54/77/47/573547747.db2.gz VBSFSLSLRBBSKU-JGVFFNPUSA-N 0 0 185.223 0.182 10 0 ACAERN C[C@@]1(N)CS(=O)(=O)CCC1(F)F 257825710 573547764 /nfs/dbraw/zinc/54/77/64/573547764.db2.gz FQFVUEUMEOUSHK-RXMQYKEDSA-N 0 0 199.222 0.158 10 0 ACAERN O=C([O-])[C@@H]1COC[C@H]1[NH+]1CCCC1 86658700 573547766 /nfs/dbraw/zinc/54/77/66/573547766.db2.gz VBSFSLSLRBBSKU-HTQZYQBOSA-N 0 0 185.223 0.182 10 0 ACAERN COc1ncnc2c(C)ncn12 238436422 573547796 /nfs/dbraw/zinc/54/77/96/573547796.db2.gz UUBFHHOGQPCVBG-UHFFFAOYSA-N 0 0 164.168 0.441 10 0 ACAERN O=C1CCC(N2C(=O)CCC2=O)CC1 86662582 573547799 /nfs/dbraw/zinc/54/77/99/573547799.db2.gz BVUOVJFZKAZFLP-UHFFFAOYSA-N 0 0 195.218 0.647 10 0 ACAERN C[C@@H]1C(=O)C[C@@H]2CC(=O)OC[C@@H]12 238436342 573547808 /nfs/dbraw/zinc/54/78/08/573547808.db2.gz PELWMKYAGUTYEA-XVMARJQXSA-N 0 0 168.192 0.775 10 0 ACAERN CCCOC(=O)NN1CCOCC1 144502930 573547816 /nfs/dbraw/zinc/54/78/16/573547816.db2.gz VORKEWZUDUBECF-UHFFFAOYSA-N 0 0 188.227 0.370 10 0 ACAERN Cc1ccc2nc(NN)nn2c1 259502362 573547823 /nfs/dbraw/zinc/54/78/23/573547823.db2.gz OETIIFZSJNGRBP-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN O=C([O-])c1coc(C[C@H]2CCC[NH2+]2)n1 257826219 573547838 /nfs/dbraw/zinc/54/78/38/573547838.db2.gz HLOPJASSUDVNKT-ZCFIWIBFSA-N 0 0 196.206 0.667 10 0 ACAERN OC[C@@H](O)CSC/C=C/Cl 86660734 573547868 /nfs/dbraw/zinc/54/78/68/573547868.db2.gz QEMAWVAZZOKZMJ-UGQQDIOTSA-N 0 0 182.672 0.825 10 0 ACAERN CCOCSC[C@H](O)CO 86660068 573547930 /nfs/dbraw/zinc/54/79/30/573547930.db2.gz XRJPLVQPLOBVOZ-ZCFIWIBFSA-N 0 0 166.242 0.067 10 0 ACAERN CC(C)c1ccnc([C@H](N)CO)n1 259118552 573547945 /nfs/dbraw/zinc/54/79/45/573547945.db2.gz PKNYDJIGXOKTOK-SSDOTTSWSA-N 0 0 181.239 0.592 10 0 ACAERN C[C@H]([NH3+])Cc1ncc(C(=O)[O-])s1 257825962 573547976 /nfs/dbraw/zinc/54/79/76/573547976.db2.gz HGVPSQROOODYIM-BYPYZUCNSA-N 0 0 186.236 0.731 10 0 ACAERN C[C@H](NC=O)[C@H](O)c1cccs1 238435597 573548005 /nfs/dbraw/zinc/54/80/05/573548005.db2.gz FJHPUGMTZJHZOF-XPUUQOCRSA-N 0 0 185.248 0.916 10 0 ACAERN O=CC(=O)NCCc1ccccc1F 258769123 573548017 /nfs/dbraw/zinc/54/80/17/573548017.db2.gz WUOABSQQMSWSJJ-UHFFFAOYSA-N 0 0 195.193 0.683 10 0 ACAERN CO[C@@](C)(c1ccccc1)[C@@H](O)CO 308611326 573548062 /nfs/dbraw/zinc/54/80/62/573548062.db2.gz YLTPTFSPHCXFNW-QWRGUYRKSA-N 0 0 196.246 0.901 10 0 ACAERN C[C@]1([C@H]2CC[NH2+]C2)C[C@@H]1C(=O)[O-] 259503302 573548112 /nfs/dbraw/zinc/54/81/12/573548112.db2.gz YYSIXERNJWZMAI-LKEWCRSYSA-N 0 0 169.224 0.707 10 0 ACAERN CCOc1ccc([C@H](N)NN)cc1F 259502616 573548120 /nfs/dbraw/zinc/54/81/20/573548120.db2.gz QZAAFOTYHUPYHK-SECBINFHSA-N 0 0 199.229 0.645 10 0 ACAERN NCc1ncc([C@@H]2COCCO2)o1 83554479 573548136 /nfs/dbraw/zinc/54/81/36/573548136.db2.gz CVNAJJKVQPCHEE-ZETCQYMHSA-N 0 0 184.195 0.221 10 0 ACAERN CC1=NN(C)C(=S)NC(=O)[C@@H]1C 238436142 573548161 /nfs/dbraw/zinc/54/81/61/573548161.db2.gz MHERUEGHMDYOEU-SCSAIBSYSA-N 0 0 185.252 0.345 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H](F)C1CCCC1 257825609 573548230 /nfs/dbraw/zinc/54/82/30/573548230.db2.gz HEQJKACCKJJGAG-BQBZGAKWSA-N 0 0 175.203 0.927 10 0 ACAERN Cc1[n-]n(C)c(=O)c1[C@@H]1CCCC[NH2+]1 107362136 573548241 /nfs/dbraw/zinc/54/82/41/573548241.db2.gz ODJYIBSADMLMQJ-IUCAKERBSA-N 0 0 195.266 0.593 10 0 ACAERN CC(C)(C)N1C[C@@H]2[C@H](CO)[C@@H]2C1=O 259505609 573548257 /nfs/dbraw/zinc/54/82/57/573548257.db2.gz ZCBRSLPLCFRFJG-GJMOJQLCSA-N 0 0 183.251 0.482 10 0 ACAERN C/C=C/CSC[C@H](O)CO 86660472 573548299 /nfs/dbraw/zinc/54/82/99/573548299.db2.gz ZZQUKTWVKKJCIG-TYWZFMJISA-N 0 0 162.254 0.649 10 0 ACAERN COCCN(C)c1ncc(CO)cn1 126501385 573548302 /nfs/dbraw/zinc/54/83/02/573548302.db2.gz YKZAJPTVKYCJAK-UHFFFAOYSA-N 0 0 197.238 0.052 10 0 ACAERN C[C@@H]1CCC[N@@H+]1[C@]1(C(=O)[O-])CCOC1 86658176 573548311 /nfs/dbraw/zinc/54/83/11/573548311.db2.gz FTSLNKGXNSBHRU-PSASIEDQSA-N 0 0 199.250 0.714 10 0 ACAERN COc1ccc(C(N)N)c(OC)c1C 259503888 573548329 /nfs/dbraw/zinc/54/83/29/573548329.db2.gz URWQKROAUYJIIU-UHFFFAOYSA-N 0 0 196.250 0.928 10 0 ACAERN OC[C@H](O)CSC/C=C\Cl 144607856 573548371 /nfs/dbraw/zinc/54/83/71/573548371.db2.gz QEMAWVAZZOKZMJ-UDIFJAKLSA-N 0 0 182.672 0.825 10 0 ACAERN O=C1NCCNc2cc(Cl)ncc21 257826319 573548381 /nfs/dbraw/zinc/54/83/81/573548381.db2.gz HOLOWLSMTDONMM-UHFFFAOYSA-N 0 0 197.625 0.890 10 0 ACAERN O=C([O-])[C@H]1COC[C@@H]1[NH+]1CCCC1 86658699 573548411 /nfs/dbraw/zinc/54/84/11/573548411.db2.gz VBSFSLSLRBBSKU-YUMQZZPRSA-N 0 0 185.223 0.182 10 0 ACAERN COc1cccc2nnc(CO)n12 257826021 573548437 /nfs/dbraw/zinc/54/84/37/573548437.db2.gz HJMPZYGALBOIPL-UHFFFAOYSA-N 0 0 179.179 0.230 10 0 ACAERN CCNc1cncc(N[C@@H](C)CO)n1 86662487 573548440 /nfs/dbraw/zinc/54/84/40/573548440.db2.gz KYIHEPAUANOUJK-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN CC(C)=C1C(=O)NC(=O)[C@@H]1C 238436032 573548457 /nfs/dbraw/zinc/54/84/57/573548457.db2.gz OJQLQKDRACVFIM-RXMQYKEDSA-N 0 0 153.181 0.615 10 0 ACAERN C[C@H]1C(=O)[C@@]2(O)CCC=C[C@@H]12 238436671 573548479 /nfs/dbraw/zinc/54/84/79/573548479.db2.gz QQVJMPFKRDQAMU-BKPPORCPSA-N 0 0 152.193 0.903 10 0 ACAERN NN[C@H](N)c1ccc(F)cc1 259119291 573548509 /nfs/dbraw/zinc/54/85/09/573548509.db2.gz AINIWIBEABECEI-ZETCQYMHSA-N 0 0 155.176 0.246 10 0 ACAERN C[C@H](CO)[C@@H](O)c1ccncc1 238436044 573548525 /nfs/dbraw/zinc/54/85/25/573548525.db2.gz UIYAQRAGRPWFHQ-VXNVDRBHSA-N 0 0 167.208 0.743 10 0 ACAERN COCc1nc2ccccn2n1 258502339 573548528 /nfs/dbraw/zinc/54/85/28/573548528.db2.gz KDMXDJSHJPTAQI-UHFFFAOYSA-N 0 0 163.180 0.876 10 0 ACAERN NCc1ncc([C@@H]2CCOC2)o1 83554413 573548551 /nfs/dbraw/zinc/54/85/51/573548551.db2.gz GBFVEQJAKBKEFQ-ZCFIWIBFSA-N 0 0 168.196 0.637 10 0 ACAERN NN[C@@H](N)c1ccc(F)cc1 259119286 573548602 /nfs/dbraw/zinc/54/86/02/573548602.db2.gz AINIWIBEABECEI-SSDOTTSWSA-N 0 0 155.176 0.246 10 0 ACAERN CCN(C(=O)[C@@H](C)O)[C@H](C)OC 238262982 573548625 /nfs/dbraw/zinc/54/86/25/573548625.db2.gz RZCFPKHBSCOLLY-RQJHMYQMSA-N 0 0 175.228 0.208 10 0 ACAERN CN(CC1CC1)c1ncc(CO)cn1 126498852 573548628 /nfs/dbraw/zinc/54/86/28/573548628.db2.gz ZWLCYJHUWMKNPP-UHFFFAOYSA-N 0 0 193.250 0.815 10 0 ACAERN CCN(C)C(=O)N(C)c1cn[nH]c1 393533839 573548632 /nfs/dbraw/zinc/54/86/32/573548632.db2.gz FOYQKLZAAGYXAJ-UHFFFAOYSA-N 0 0 182.227 0.918 10 0 ACAERN Cc1nc(C)nc(CC[C@H](C)O)n1 238436191 573548679 /nfs/dbraw/zinc/54/86/79/573548679.db2.gz KSQIANYUNMZTRV-LURJTMIESA-N 0 0 181.239 0.802 10 0 ACAERN OCC1(c2cc[nH]c2)COC1 259119501 573548684 /nfs/dbraw/zinc/54/86/84/573548684.db2.gz ILWWRTDEJBCQRX-UHFFFAOYSA-N 0 0 153.181 0.275 10 0 ACAERN NCc1ncc([C@H]2COCCO2)o1 83554480 573548708 /nfs/dbraw/zinc/54/87/08/573548708.db2.gz CVNAJJKVQPCHEE-SSDOTTSWSA-N 0 0 184.195 0.221 10 0 ACAERN CN(C)c1ncccc1[C@H]([NH3+])C(=O)[O-] 107361683 573548726 /nfs/dbraw/zinc/54/87/26/573548726.db2.gz GQNLSGAJOYMFPR-ZETCQYMHSA-N 0 0 195.222 0.232 10 0 ACAERN Cc1[n-]n(C)c(=O)c1[C@@H]1CCCC[NH2+]1 107362148 573548743 /nfs/dbraw/zinc/54/87/43/573548743.db2.gz NHOPAYMSJKWKLM-QMMMGPOBSA-N 0 0 195.266 0.836 10 0 ACAERN C[N@@H+]1C[C@@H]2CCCCN2C[C@@H]1C(=O)[O-] 257825795 573548746 /nfs/dbraw/zinc/54/87/46/573548746.db2.gz FSFNZOXCLCPJMN-DTWKUNHWSA-N 0 0 198.266 0.240 10 0 ACAERN Cn1nccc1-c1cnc(CN)o1 83554419 573548761 /nfs/dbraw/zinc/54/87/61/573548761.db2.gz SLOMBAVITQYLAJ-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN Cn1cc(C2=C[C@@H](O)CC2)cn1 83549214 573548817 /nfs/dbraw/zinc/54/88/17/573548817.db2.gz QJFHPASVDOVRDP-VIFPVBQESA-N 0 0 164.208 0.958 10 0 ACAERN CC(C)(C)N1C[C@@H]2[C@@H](CO)[C@@H]2C1=O 259505605 573549059 /nfs/dbraw/zinc/54/90/59/573549059.db2.gz ZCBRSLPLCFRFJG-BWZBUEFSSA-N 0 0 183.251 0.482 10 0 ACAERN O=C1NCCC2(CC2)O1 257826084 573548833 /nfs/dbraw/zinc/54/88/33/573548833.db2.gz GXZBTNKKPKRWPE-UHFFFAOYSA-N 0 0 127.143 0.649 10 0 ACAERN C[C@@H]1CCC[N@@H+]1[C@@H]1COC[C@@H]1C(=O)[O-] 86658206 573548856 /nfs/dbraw/zinc/54/88/56/573548856.db2.gz TYLJMNNHOXYVTD-HRDYMLBCSA-N 0 0 199.250 0.570 10 0 ACAERN Cn1c(=O)c2cccc(N)c2n1C 257825569 573548862 /nfs/dbraw/zinc/54/88/62/573548862.db2.gz HDPIMXKNQMGWJH-UHFFFAOYSA-N 0 0 177.207 0.459 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](F)C1CCCC1 257825610 573548943 /nfs/dbraw/zinc/54/89/43/573548943.db2.gz HEQJKACCKJJGAG-NKWVEPMBSA-N 0 0 175.203 0.927 10 0 ACAERN CS(=O)(=O)CCC1=C[C@H](O)CC1 83549012 573548984 /nfs/dbraw/zinc/54/89/84/573548984.db2.gz SDHZIMSEHLXWRW-MRVPVSSYSA-N 0 0 190.264 0.502 10 0 ACAERN C[C@H](NC=O)[C@@H](O)c1ccsc1 238435529 573548994 /nfs/dbraw/zinc/54/89/94/573548994.db2.gz GRYQIXJKLSIZEO-POYBYMJQSA-N 0 0 185.248 0.916 10 0 ACAERN C1C[C@@H]2OCCN2C1 197386357 573548999 /nfs/dbraw/zinc/54/89/99/573548999.db2.gz RRQLLPCYRAISML-LURJTMIESA-N 0 0 113.160 0.439 10 0 ACAERN C[C@H](N)c1ncc([C@H]2COCCO2)o1 83554671 573551955 /nfs/dbraw/zinc/55/19/55/573551955.db2.gz UAYICCGQEKZOBD-POYBYMJQSA-N 0 0 198.222 0.782 10 0 ACAERN C[C@H](CO)[C@H]1O[C@@H]1C 238437940 573550355 /nfs/dbraw/zinc/55/03/55/573550355.db2.gz PHRZVVHNGYNSSQ-HSUXUTPPSA-N 0 0 116.160 0.402 10 0 ACAERN Nc1cnc(CN2CCCC2=O)nc1 257826227 573550383 /nfs/dbraw/zinc/55/03/83/573550383.db2.gz HMEZUMABEAWDJM-UHFFFAOYSA-N 0 0 192.222 0.181 10 0 ACAERN C[C@H]1C(=O)[C@@H](O)CC1(C)C 238437548 573550438 /nfs/dbraw/zinc/55/04/38/573550438.db2.gz GTVRDGMGZXFNJB-WDSKDSINSA-N 0 0 142.198 0.982 10 0 ACAERN CC(=O)[C@]12C=C[C@H]1[C@@H](C)C(=O)O2 238436910 573550445 /nfs/dbraw/zinc/55/04/45/573550445.db2.gz BNZQKEIRBCOBFC-XZKCWBSRSA-N 0 0 166.176 0.693 10 0 ACAERN Cc1nc(N)c(N)s1 257826086 573550525 /nfs/dbraw/zinc/55/05/25/573550525.db2.gz GYBAPUSJBYSMHN-UHFFFAOYSA-N 0 0 129.188 0.616 10 0 ACAERN COc1ccc(NC(=O)C=O)cc1F 258769122 573550600 /nfs/dbraw/zinc/55/06/00/573550600.db2.gz WUNHPZJSGAVWES-UHFFFAOYSA-N 0 0 197.165 0.972 10 0 ACAERN O=C([O-])[C@H]1C2CC(C2)C[N@@H+]1C1CC1 257825590 573550537 /nfs/dbraw/zinc/55/05/37/573550537.db2.gz HECLXRLJXZTXAR-QXUHLLMWSA-N 0 0 181.235 0.944 10 0 ACAERN COc1c(O)cccc1[C@H]([NH3+])CO 238436953 573550544 /nfs/dbraw/zinc/55/05/44/573550544.db2.gz YUFIXCYNPLCDNK-SSDOTTSWSA-N 0 0 183.207 0.393 10 0 ACAERN CN(C(=O)C=O)c1cccc(F)c1 258769283 573550568 /nfs/dbraw/zinc/55/05/68/573550568.db2.gz WYSBYGBIVCROTF-UHFFFAOYSA-N 0 0 181.166 0.987 10 0 ACAERN Cc1ccc(NCNN)o1 259120191 573550582 /nfs/dbraw/zinc/55/05/82/573550582.db2.gz PXUQTXVNEFHVAP-UHFFFAOYSA-N 0 0 141.174 0.421 10 0 ACAERN COCCc1ncc(CCO)o1 258062949 573550594 /nfs/dbraw/zinc/55/05/94/573550594.db2.gz LMXSKGVOONJOBC-UHFFFAOYSA-N 0 0 171.196 0.398 10 0 ACAERN COCCCc1nc(C=O)cc(=O)[nH]1 308630758 573550654 /nfs/dbraw/zinc/55/06/54/573550654.db2.gz YUPLPVBKRSQSDE-UHFFFAOYSA-N 0 0 196.206 0.574 10 0 ACAERN COc1c(O)cccc1[C@@](C)([NH3+])CO 238436805 573550708 /nfs/dbraw/zinc/55/07/08/573550708.db2.gz IVTHSVCLSASRII-JTQLQIEISA-N 0 0 197.234 0.567 10 0 ACAERN C[C@@]12CCC[C@@H](OC1=O)C2=O 238437122 573550742 /nfs/dbraw/zinc/55/07/42/573550742.db2.gz FRJMIAZEGXYLBL-XRGYYRRGSA-N 0 0 154.165 0.671 10 0 ACAERN CN[C@@H](C[NH2+]CC1CCC1)C(=O)[O-] 259122875 573550775 /nfs/dbraw/zinc/55/07/75/573550775.db2.gz QAMJLFFNGGKJRW-QMMMGPOBSA-N 0 0 186.255 0.049 10 0 ACAERN C[N@@H+]1C[C@H]2CCCCN2C[C@@H]1C(=O)[O-] 257825799 573550855 /nfs/dbraw/zinc/55/08/55/573550855.db2.gz FSFNZOXCLCPJMN-RKDXNWHRSA-N 0 0 198.266 0.240 10 0 ACAERN Cn1c2c(cc(N)c1=O)CCOC2 257826048 573550875 /nfs/dbraw/zinc/55/08/75/573550875.db2.gz HKXAXEBMHUKVHH-UHFFFAOYSA-N 0 0 180.207 0.040 10 0 ACAERN C[C@H](CO)N1Cc2cncnc2C1 585332200 573550886 /nfs/dbraw/zinc/55/08/86/573550886.db2.gz LTVORQLFVYKYCX-SSDOTTSWSA-N 0 0 179.223 0.173 10 0 ACAERN C/C=C/C=C(\CO)[C@@H](O)[C@@H](O)/C=C/C 308628640 573550894 /nfs/dbraw/zinc/55/08/94/573550894.db2.gz QPHIDXVWDBPNIM-OMTNKLPCSA-N 0 0 198.262 0.779 10 0 ACAERN CC[NH2+][C@@H]1C[C@H]1C(=O)[O-] 259121096 573550934 /nfs/dbraw/zinc/55/09/34/573550934.db2.gz CDAHKGIFHLTWFL-RFZPGFLSSA-N 0 0 129.159 0.069 10 0 ACAERN CC[NH2+][C@H]1C[C@H]1C(=O)[O-] 259121099 573550979 /nfs/dbraw/zinc/55/09/79/573550979.db2.gz CDAHKGIFHLTWFL-UHNVWZDZSA-N 0 0 129.159 0.069 10 0 ACAERN COC(=O)Cc1cc(N(C)C)cn1C 259505438 573551024 /nfs/dbraw/zinc/55/10/24/573551024.db2.gz BFXYEXSEVZWEJI-UHFFFAOYSA-N 0 0 196.250 0.807 10 0 ACAERN C[C@@H]1C(=O)N[C@H]2COC(C)(C)O[C@H]21 238438126 573551073 /nfs/dbraw/zinc/55/10/73/573551073.db2.gz HJBBBBSKQZROOF-ACZMJKKPSA-N 0 0 185.223 0.272 10 0 ACAERN CC(=O)C[C@H]1C[C@H](C)OC1=O 238437442 573551082 /nfs/dbraw/zinc/55/10/82/573551082.db2.gz RJQCNHJABHUGPT-BQBZGAKWSA-N 0 0 156.181 0.917 10 0 ACAERN COc1nn(C)cc1-c1nnc(C)o1 238437416 573551097 /nfs/dbraw/zinc/55/10/97/573551097.db2.gz BYNDBWNAQLJGQM-UHFFFAOYSA-N 0 0 194.194 0.787 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)NCCOC 393585708 573551105 /nfs/dbraw/zinc/55/11/05/573551105.db2.gz RVIKWDBDGOQAEW-JGVFFNPUSA-N 0 0 189.255 0.156 10 0 ACAERN C[C@@H]1C[C@@H]1OCCO 238437020 573551109 /nfs/dbraw/zinc/55/11/09/573551109.db2.gz GAUCVTNYVVPFFM-RITPCOANSA-N 0 0 116.160 0.404 10 0 ACAERN O[C@H]1COCC[C@@H]1CCF 259503085 573551132 /nfs/dbraw/zinc/55/11/32/573551132.db2.gz YVXYMCIOOGDOLE-BQBZGAKWSA-N 0 0 148.177 0.743 10 0 ACAERN C[C@@](O)(C[NH2+]Cc1ccco1)C(=O)[O-] 130354257 573551137 /nfs/dbraw/zinc/55/11/37/573551137.db2.gz UPQOWTIYZGSFNP-SECBINFHSA-N 0 0 199.206 0.205 10 0 ACAERN CSc1nc(N)n(C)c2ncnc1-2 238438291 573551145 /nfs/dbraw/zinc/55/11/45/573551145.db2.gz XOVMZJXIDVMHJL-UHFFFAOYSA-N 0 0 195.251 0.619 10 0 ACAERN COc1nnc(C)cc1C=O 238437879 573551159 /nfs/dbraw/zinc/55/11/59/573551159.db2.gz TVAJPPJXQZOLGG-UHFFFAOYSA-N 0 0 152.153 0.606 10 0 ACAERN C[C@@H]1CC[C@@H](C(N)=O)[C@@H](C)O1 238437568 573551180 /nfs/dbraw/zinc/55/11/80/573551180.db2.gz QMQQPOLFDAGMNU-FSDSQADBSA-N 0 0 157.213 0.675 10 0 ACAERN C[C@H]1C(=O)[C@H](O)CC1(C)C 238437918 573551216 /nfs/dbraw/zinc/55/12/16/573551216.db2.gz GTVRDGMGZXFNJB-NTSWFWBYSA-N 0 0 142.198 0.982 10 0 ACAERN CNCc1ncc([C@H]2CCOC2)o1 83555089 573551232 /nfs/dbraw/zinc/55/12/32/573551232.db2.gz XNYFXIQSMOPKOD-ZETCQYMHSA-N 0 0 182.223 0.898 10 0 ACAERN Cc1ccccc1[C@@H](CO)CN(C)N 257829700 573551243 /nfs/dbraw/zinc/55/12/43/573551243.db2.gz ITPPQWOEGFLPBK-SNVBAGLBSA-N 0 0 194.278 0.876 10 0 ACAERN COC(=O)[C@H](CON)C1CCCC1 257826425 573551331 /nfs/dbraw/zinc/55/13/31/573551331.db2.gz HLXDLTVSXWJMPS-MRVPVSSYSA-N 0 0 187.239 0.856 10 0 ACAERN CCOC(=O)[C@H]1[C@@H](O)CCCN1C 259502026 573551357 /nfs/dbraw/zinc/55/13/57/573551357.db2.gz AUKSZPYJNAVVKX-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN OCC1(Cc2ccccn2)COC1 259122287 573551365 /nfs/dbraw/zinc/55/13/65/573551365.db2.gz BZUAGZOQXBNOMP-UHFFFAOYSA-N 0 0 179.219 0.633 10 0 ACAERN CCC[C@@H](C[NH3+])[N-]C(=O)C(F)(F)F 83567369 573551393 /nfs/dbraw/zinc/55/13/93/573551393.db2.gz DYUKJOFISAGSLE-YFKPBYRVSA-N 0 0 198.188 0.792 10 0 ACAERN COc1c(O)cccc1[C@](C)([NH3+])CO 238437129 573551408 /nfs/dbraw/zinc/55/14/08/573551408.db2.gz IVTHSVCLSASRII-SNVBAGLBSA-N 0 0 197.234 0.567 10 0 ACAERN NOCOCC(F)(F)F 236314408 573551443 /nfs/dbraw/zinc/55/14/43/573551443.db2.gz UNEAFRQQLNNTEP-UHFFFAOYSA-N 0 0 145.080 0.413 10 0 ACAERN [NH3+][C@@H](c1nnc2cccnn12)C1CC1 236319227 573551490 /nfs/dbraw/zinc/55/14/90/573551490.db2.gz WVSFGAPVFORAJQ-MRVPVSSYSA-N 0 0 189.222 0.534 10 0 ACAERN CO[C@@H]1[C@@H](C)CC(=O)[C@@H](O)[C@@H]1C 223140504 573551509 /nfs/dbraw/zinc/55/15/09/573551509.db2.gz LWZGESJPSZQLPB-UXXCCHNYSA-N 0 0 172.224 0.607 10 0 ACAERN CCOC(=O)[C@H]1[C@H](O)CCCN1C 259502023 573551535 /nfs/dbraw/zinc/55/15/35/573551535.db2.gz AUKSZPYJNAVVKX-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CC(C)[C@@H](C[NH3+])[N-]C(=O)C(F)(F)F 83568122 573551559 /nfs/dbraw/zinc/55/15/59/573551559.db2.gz AHPINLJVIHHVKR-RXMQYKEDSA-N 0 0 198.188 0.648 10 0 ACAERN C[C@H](CO)[n+]1cccc([O-])c1 238438242 573551574 /nfs/dbraw/zinc/55/15/74/573551574.db2.gz CVQKJJIUDATHFT-SSDOTTSWSA-O 0 0 154.189 0.233 10 0 ACAERN O=C1CCN(C2CCCC2)N1CCO 257825718 573551598 /nfs/dbraw/zinc/55/15/98/573551598.db2.gz FQOYKCJRZIWMLM-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN COc1c(O)cccc1[C@H]([NH3+])[C@@H](C)O 238436973 573551654 /nfs/dbraw/zinc/55/16/54/573551654.db2.gz AAGWJRQCQSXILQ-HZGVNTEJSA-N 0 0 197.234 0.781 10 0 ACAERN Cc1ccsc1NC(=O)C(N)=O 258775728 573551674 /nfs/dbraw/zinc/55/16/74/573551674.db2.gz ONUPNNHMIHQEKQ-UHFFFAOYSA-N 0 0 184.220 0.480 10 0 ACAERN O[C@@H]1COCC[C@H]1CCF 259503090 573551800 /nfs/dbraw/zinc/55/18/00/573551800.db2.gz YVXYMCIOOGDOLE-RNFRBKRXSA-N 0 0 148.177 0.743 10 0 ACAERN CCN(CCCO)c1ncns1 124614752 573551843 /nfs/dbraw/zinc/55/18/43/573551843.db2.gz ZHMIZJUOPZFNAS-UHFFFAOYSA-N 0 0 187.268 0.747 10 0 ACAERN COc1c(O)cccc1[C@H]([NH3+])[C@H](C)O 238436984 573551907 /nfs/dbraw/zinc/55/19/07/573551907.db2.gz AAGWJRQCQSXILQ-IMTBSYHQSA-N 0 0 197.234 0.781 10 0 ACAERN COc1ccc(F)cc1C(N)N 259502374 573551917 /nfs/dbraw/zinc/55/19/17/573551917.db2.gz UOQIOIPRMGUQLF-UHFFFAOYSA-N 0 0 170.187 0.750 10 0 ACAERN COc1ccc(CNO)cc1N 259501793 573551925 /nfs/dbraw/zinc/55/19/25/573551925.db2.gz RASYJVZPABWHMH-UHFFFAOYSA-N 0 0 168.196 0.756 10 0 ACAERN O[C@@H]1COCC[C@@H]1CCF 259503087 573551931 /nfs/dbraw/zinc/55/19/31/573551931.db2.gz YVXYMCIOOGDOLE-NKWVEPMBSA-N 0 0 148.177 0.743 10 0 ACAERN COc1nnc(Cl)c(N)c1N 238438010 573551962 /nfs/dbraw/zinc/55/19/62/573551962.db2.gz KKZPOSQGPBHNFW-UHFFFAOYSA-N 0 0 174.591 0.303 10 0 ACAERN C/C=C/C=C(/CO)[C@@H](O)[C@@H](O)/C=C/C 308628642 573552049 /nfs/dbraw/zinc/55/20/49/573552049.db2.gz QPHIDXVWDBPNIM-VJSONEQMSA-N 0 0 198.262 0.779 10 0 ACAERN CO[C@H](C)CNc1ncc(CO)cn1 308630269 573552095 /nfs/dbraw/zinc/55/20/95/573552095.db2.gz YPEARGJJSPBNLQ-SSDOTTSWSA-N 0 0 197.238 0.416 10 0 ACAERN CO[C@@H](C)CNc1ncc(CO)cn1 308630274 573552099 /nfs/dbraw/zinc/55/20/99/573552099.db2.gz YPEARGJJSPBNLQ-ZETCQYMHSA-N 0 0 197.238 0.416 10 0 ACAERN NO[C@H]1CCCCC[C@H]1O 236315357 573552112 /nfs/dbraw/zinc/55/21/12/573552112.db2.gz VPRAFNYKSSRGLG-RQJHMYQMSA-N 0 0 145.202 0.570 10 0 ACAERN O=c1ccon1Cc1nccs1 306290423 573552149 /nfs/dbraw/zinc/55/21/49/573552149.db2.gz PPRJADFATGCLJC-UHFFFAOYSA-N 0 0 182.204 0.946 10 0 ACAERN [NH3+]C[C@@H]([N-]C(=O)C(F)(F)F)C1CC1 83565444 573552158 /nfs/dbraw/zinc/55/21/58/573552158.db2.gz NHOXENAVWOSYGM-RXMQYKEDSA-N 0 0 196.172 0.402 10 0 ACAERN NOCc1nc2ccccc2c(=O)[nH]1 236315101 573552163 /nfs/dbraw/zinc/55/21/63/573552163.db2.gz QDONJYGKAJLQOI-UHFFFAOYSA-N 0 0 191.190 0.313 10 0 ACAERN COc1nnc(Cl)c(N)n1 238438029 573552173 /nfs/dbraw/zinc/55/21/73/573552173.db2.gz XFZMEPNMMAIMBU-UHFFFAOYSA-N 0 0 160.564 0.116 10 0 ACAERN C[C@H](CO)[C@H](O)C1=CCCOC1 238437217 573552192 /nfs/dbraw/zinc/55/21/92/573552192.db2.gz MJSIJCNCQUUYNA-APPZFPTMSA-N 0 0 172.224 0.322 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)NCCOC 393585712 573552206 /nfs/dbraw/zinc/55/22/06/573552206.db2.gz RVIKWDBDGOQAEW-YUMQZZPRSA-N 0 0 189.255 0.156 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])C1(C2CCC2)COC1 259119970 573552214 /nfs/dbraw/zinc/55/22/14/573552214.db2.gz GPTYFMIXPOQLON-MRVPVSSYSA-N 0 0 199.250 0.476 10 0 ACAERN CCONCc1nc(C)cc(=O)[nH]1 393535253 573552249 /nfs/dbraw/zinc/55/22/49/573552249.db2.gz ICTXSIKCEPYOTN-UHFFFAOYSA-N 0 0 183.211 0.532 10 0 ACAERN C[C@H](F)C[C@H]1COC[C@H]1O 259121753 573552288 /nfs/dbraw/zinc/55/22/88/573552288.db2.gz FSNQNXWFILSGOT-LYFYHCNISA-N 0 0 148.177 0.742 10 0 ACAERN C=C(COC)[C@H](O)c1cn[nH]c1 386723182 573552324 /nfs/dbraw/zinc/55/23/24/573552324.db2.gz ZWXWKHCDHCFRAP-QMMMGPOBSA-N 0 0 168.196 0.646 10 0 ACAERN C[C@H](F)C[C@@H]1COC[C@H]1O 259121755 573552329 /nfs/dbraw/zinc/55/23/29/573552329.db2.gz FSNQNXWFILSGOT-RRKCRQDMSA-N 0 0 148.177 0.742 10 0 ACAERN C[C@@H](N)c1ncc([C@@H]2COCCO2)o1 83554670 573552366 /nfs/dbraw/zinc/55/23/66/573552366.db2.gz UAYICCGQEKZOBD-SVRRBLITSA-N 0 0 198.222 0.782 10 0 ACAERN CC(C)[C@H](C[NH3+])[N-]C(=O)C(F)(F)F 83568123 573552394 /nfs/dbraw/zinc/55/23/94/573552394.db2.gz AHPINLJVIHHVKR-YFKPBYRVSA-N 0 0 198.188 0.648 10 0 ACAERN COCc1cnn2cc(N)cnc12 259502781 573552411 /nfs/dbraw/zinc/55/24/11/573552411.db2.gz QTWQGYGHUZRUIW-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN Nc1nccnc1N[C@H]1CCCOC1 223149286 573552422 /nfs/dbraw/zinc/55/24/22/573552422.db2.gz KZJOYBHSDQFMKS-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN C=C(COC)[C@@H](O)c1cn[nH]c1 386723181 573552444 /nfs/dbraw/zinc/55/24/44/573552444.db2.gz ZWXWKHCDHCFRAP-MRVPVSSYSA-N 0 0 168.196 0.646 10 0 ACAERN CN1CCN(Cc2ccncc2)C1=O 259120975 573552445 /nfs/dbraw/zinc/55/24/45/573552445.db2.gz CBVXGIOLEFLNJM-UHFFFAOYSA-N 0 0 191.234 0.949 10 0 ACAERN CCOc1ccc([C@@H](N)NN)cc1F 259502618 573552453 /nfs/dbraw/zinc/55/24/53/573552453.db2.gz QZAAFOTYHUPYHK-VIFPVBQESA-N 0 0 199.229 0.645 10 0 ACAERN C[C@@H](O)[C@@H]1OCCCS1 238437429 573552526 /nfs/dbraw/zinc/55/25/26/573552526.db2.gz LMCHKQQKMFHLRH-PHDIDXHHSA-N 0 0 148.227 0.847 10 0 ACAERN NOCOCC1CC1 236314419 573552535 /nfs/dbraw/zinc/55/25/35/573552535.db2.gz GVVWEGNZTVZYSK-UHFFFAOYSA-N 0 0 117.148 0.261 10 0 ACAERN Cc1ccc([C@@H]2C[NH2+]CCN2)o1 95690976 573552606 /nfs/dbraw/zinc/55/26/06/573552606.db2.gz KJTVAWUYLVTDSC-QMMMGPOBSA-N 0 0 166.224 0.822 10 0 ACAERN CNCc1ncc([C@@H]2CCOC2)o1 83555087 573552610 /nfs/dbraw/zinc/55/26/10/573552610.db2.gz XNYFXIQSMOPKOD-SSDOTTSWSA-N 0 0 182.223 0.898 10 0 ACAERN CC(=O)N[C@H](C)c1nnc([C@H](C)N)o1 238437421 573552620 /nfs/dbraw/zinc/55/26/20/573552620.db2.gz HOYLNTXUXDSAON-CRCLSJGQSA-N 0 0 198.226 0.286 10 0 ACAERN CNC(=O)c1c(O)cccc1C=O 95712060 573552626 /nfs/dbraw/zinc/55/26/26/573552626.db2.gz YAWMSSBPPGFYKW-UHFFFAOYSA-N 0 0 179.175 0.564 10 0 ACAERN CO[C@H](C)CNc1ncncc1N 223673516 573553145 /nfs/dbraw/zinc/55/31/45/573553145.db2.gz FFWSCCPMNDTWHF-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN COCc1cnc([C@@H](C)N)o1 83554555 573552665 /nfs/dbraw/zinc/55/26/65/573552665.db2.gz KZPKDAJUGYJONN-RXMQYKEDSA-N 0 0 156.185 0.841 10 0 ACAERN C[C@H]1C(C(=O)C(C)(C)C(N)=O)[C@@H]1C 238438273 573552669 /nfs/dbraw/zinc/55/26/69/573552669.db2.gz ALQIIQPVIMXBCU-PHDIDXHHSA-N 0 0 183.251 0.969 10 0 ACAERN NNC1(c2ccccc2F)COC1 258770991 573552680 /nfs/dbraw/zinc/55/26/80/573552680.db2.gz TUESALUJDHNZNX-UHFFFAOYSA-N 0 0 182.198 0.515 10 0 ACAERN C/C=C\[C@H](O)[C@H](O)/C(=C/C=C/C)CO 308628641 573552688 /nfs/dbraw/zinc/55/26/88/573552688.db2.gz QPHIDXVWDBPNIM-PTXPOYIHSA-N 0 0 198.262 0.779 10 0 ACAERN C[C@]1([C@H]2CC[NH2+]C2)C[C@H]1C(=O)[O-] 259503295 573552753 /nfs/dbraw/zinc/55/27/53/573552753.db2.gz YYSIXERNJWZMAI-ACLDMZEESA-N 0 0 169.224 0.707 10 0 ACAERN NCC(F)(F)[C@@]1(O)CCCOC1 257826514 573552755 /nfs/dbraw/zinc/55/27/55/573552755.db2.gz HORXIAFIHLAFFU-ZCFIWIBFSA-N 0 0 181.182 0.122 10 0 ACAERN C[N@@H+]1CC[C@@H](C(F)(F)C(=O)[O-])C1 257830174 573552779 /nfs/dbraw/zinc/55/27/79/573552779.db2.gz JCZWYPBWBXCTMD-RXMQYKEDSA-N 0 0 179.166 0.658 10 0 ACAERN O=C1CCN(CCO)N1C1CCCC1 257830024 573552831 /nfs/dbraw/zinc/55/28/31/573552831.db2.gz HDDBFRWUIOTTSQ-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN CSc1nc(N)cc2nc(O)cn12 238438143 573552848 /nfs/dbraw/zinc/55/28/48/573552848.db2.gz BSZUDUQQGRHFFB-UHFFFAOYSA-N 0 0 196.235 0.739 10 0 ACAERN CCOC(=O)[C@@H]1[C@@H](O)CCCN1C 259502032 573552862 /nfs/dbraw/zinc/55/28/62/573552862.db2.gz AUKSZPYJNAVVKX-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CCc1[nH+]c2n(c1C(=O)[O-])CCCN2 259122454 573552884 /nfs/dbraw/zinc/55/28/84/573552884.db2.gz IQRCTRKDPMZGDK-UHFFFAOYSA-N 0 0 195.222 0.959 10 0 ACAERN C[C@@H](O)[C@@H]1OCC(C)(C)C1=O 238437414 573552901 /nfs/dbraw/zinc/55/29/01/573552901.db2.gz IXZVILAUFDZTND-RITPCOANSA-N 0 0 158.197 0.361 10 0 ACAERN CNCc1ncc(COC)o1 83555102 573552906 /nfs/dbraw/zinc/55/29/06/573552906.db2.gz XXPZKKHEWIWWHD-UHFFFAOYSA-N 0 0 156.185 0.540 10 0 ACAERN C[C@H](F)C[C@@H]1COC[C@@H]1O 259121758 573552915 /nfs/dbraw/zinc/55/29/15/573552915.db2.gz FSNQNXWFILSGOT-XVMARJQXSA-N 0 0 148.177 0.742 10 0 ACAERN O=C1N[C@@H]2CCCC[C@H]2N1CCO 257826505 573554539 /nfs/dbraw/zinc/55/45/39/573554539.db2.gz HOPDLAWNEDBBHF-HTQZYQBOSA-N 0 0 184.239 0.315 10 0 ACAERN CCOCC(=O)C(=O)OCC 78496073 573552946 /nfs/dbraw/zinc/55/29/46/573552946.db2.gz QRMFTQURPRSBFM-UHFFFAOYSA-N 0 0 160.169 0.155 10 0 ACAERN CN1CC(=O)Nc2cc(O)ccc21 257830232 573552982 /nfs/dbraw/zinc/55/29/82/573552982.db2.gz JEIWUDRJHNOASC-UHFFFAOYSA-N 0 0 178.191 0.781 10 0 ACAERN CCOCCNc1cnc(OC)nc1 308627976 573553004 /nfs/dbraw/zinc/55/30/04/573553004.db2.gz XONDTCOLNRJRPA-UHFFFAOYSA-N 0 0 197.238 0.934 10 0 ACAERN C[C@@H](N)c1ncc([C@H]2COCCO2)o1 83554672 573553005 /nfs/dbraw/zinc/55/30/05/573553005.db2.gz UAYICCGQEKZOBD-HTRCEHHLSA-N 0 0 198.222 0.782 10 0 ACAERN COc1nnc(C)cc1CO 238437944 573553013 /nfs/dbraw/zinc/55/30/13/573553013.db2.gz YTLBNEZRVBCTAJ-UHFFFAOYSA-N 0 0 154.169 0.286 10 0 ACAERN [NH3+]C[C@H]([N-]C(=O)C(F)(F)F)C1CC1 83565445 573553070 /nfs/dbraw/zinc/55/30/70/573553070.db2.gz NHOXENAVWOSYGM-YFKPBYRVSA-N 0 0 196.172 0.402 10 0 ACAERN CC[NH2+][C@H]1C[C@@H]1C(=O)[O-] 259121102 573553074 /nfs/dbraw/zinc/55/30/74/573553074.db2.gz CDAHKGIFHLTWFL-WHFBIAKZSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@H]([NH3+])c1ncc(CO)s1 238436941 573553087 /nfs/dbraw/zinc/55/30/87/573553087.db2.gz WXAJTAVFYOXEJR-BYPYZUCNSA-N 0 0 158.226 0.655 10 0 ACAERN CN1CCc2cc(N)c(=O)[nH]c2C1 257830250 573553095 /nfs/dbraw/zinc/55/30/95/573553095.db2.gz JEOAIDDDJRVSSX-UHFFFAOYSA-N 0 0 179.223 0.357 10 0 ACAERN C[C@@H]1C(=O)CO[C@H]2CCCO[C@H]21 238438409 573554636 /nfs/dbraw/zinc/55/46/36/573554636.db2.gz SKCAUBCAVRCNFO-YEPSODPASA-N 0 0 170.208 0.769 10 0 ACAERN C[C@@H]1CCC(CO)=N1 238438154 573553150 /nfs/dbraw/zinc/55/31/50/573553150.db2.gz YPMRDUOYQNMPEF-RXMQYKEDSA-N 0 0 113.160 0.602 10 0 ACAERN C[C@H](CO)[C@H](O)c1ccccn1 238437420 573553167 /nfs/dbraw/zinc/55/31/67/573553167.db2.gz CUIRCWHUMKCUCF-APPZFPTMSA-N 0 0 167.208 0.743 10 0 ACAERN CSc1nc(N)cc(N(C)C#N)n1 238438047 573553172 /nfs/dbraw/zinc/55/31/72/573553172.db2.gz MQVGCZZBMOWBIB-UHFFFAOYSA-N 0 0 195.251 0.698 10 0 ACAERN O=C1N[C@@H]2CCCC[C@@H]2N1CCO 257826507 573553180 /nfs/dbraw/zinc/55/31/80/573553180.db2.gz HOPDLAWNEDBBHF-SFYZADRCSA-N 0 0 184.239 0.315 10 0 ACAERN C[C@](CO)(CON)c1ccccc1 257830228 573553232 /nfs/dbraw/zinc/55/32/32/573553232.db2.gz JEHURBPLVXKLST-JTQLQIEISA-N 0 0 181.235 0.827 10 0 ACAERN COc1nnc(C)c2ccc(N)nc12 238437847 573553241 /nfs/dbraw/zinc/55/32/41/573553241.db2.gz LFJRQSYEQZHXOW-UHFFFAOYSA-N 0 0 190.206 0.924 10 0 ACAERN CNCc1ncc([C@@H]2COCCO2)o1 83555212 573553247 /nfs/dbraw/zinc/55/32/47/573553247.db2.gz NGZUKLOIAJWHEH-QMMMGPOBSA-N 0 0 198.222 0.482 10 0 ACAERN C[N@@H+]1CC[C@H](C(F)(F)C(=O)[O-])C1 257830176 573553263 /nfs/dbraw/zinc/55/32/63/573553263.db2.gz JCZWYPBWBXCTMD-YFKPBYRVSA-N 0 0 179.166 0.658 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)NCCOC 393585707 573553274 /nfs/dbraw/zinc/55/32/74/573553274.db2.gz RVIKWDBDGOQAEW-HTQZYQBOSA-N 0 0 189.255 0.156 10 0 ACAERN COc1cccc([C@](C)(O)CON)c1 257830191 573553318 /nfs/dbraw/zinc/55/33/18/573553318.db2.gz IYIHTOASDLKRLU-SNVBAGLBSA-N 0 0 197.234 0.793 10 0 ACAERN Nc1nc(CCO)nc2c1CCCC2 257830251 573553332 /nfs/dbraw/zinc/55/33/32/573553332.db2.gz IZBWEGUJAUXLSY-UHFFFAOYSA-N 0 0 193.250 0.472 10 0 ACAERN CCC[C@H]([C@@H]([NH3+])CC)S(=O)(=O)[O-] 238269122 573553376 /nfs/dbraw/zinc/55/33/76/573553376.db2.gz VIJYJVMEOSPPKF-NKWVEPMBSA-N 0 0 195.284 0.780 10 0 ACAERN [NH3+][C@@H]1CCSC[C@H]1CC(=O)[O-] 259506292 573554553 /nfs/dbraw/zinc/55/45/53/573554553.db2.gz PRCLOPZWJPWIFT-PHDIDXHHSA-N 0 0 175.253 0.542 10 0 ACAERN C[C@@H]1CCC(CO)(CO)C(=O)C1 238438121 573553394 /nfs/dbraw/zinc/55/33/94/573553394.db2.gz DPUNNYSWEUZNMB-SSDOTTSWSA-N 0 0 172.224 0.347 10 0 ACAERN C[C@@H]1[C@@H](CC(=O)[O-])[C@@H](O)CC[N@@H+]1C 238437927 573553434 /nfs/dbraw/zinc/55/34/34/573553434.db2.gz SKCCGXUMAJOUSC-PRJMDXOYSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H]1C(=O)N[C@@H]2COC(C)(C)O[C@@H]12 238438167 573553409 /nfs/dbraw/zinc/55/34/09/573553409.db2.gz HJBBBBSKQZROOF-XVMARJQXSA-N 0 0 185.223 0.272 10 0 ACAERN C[C@H](F)C[C@H]1COC[C@@H]1O 259121749 573553449 /nfs/dbraw/zinc/55/34/49/573553449.db2.gz FSNQNXWFILSGOT-ACZMJKKPSA-N 0 0 148.177 0.742 10 0 ACAERN O=C1N[C@@H](c2ccccc2)[C@@H](CO)O1 197046022 573553481 /nfs/dbraw/zinc/55/34/81/573553481.db2.gz KNHNEIAGGFUIFW-BDAKNGLRSA-N 0 0 193.202 0.828 10 0 ACAERN O=C1N[C@H]2CCCC[C@@H]2N1CCO 257826508 573553540 /nfs/dbraw/zinc/55/35/40/573553540.db2.gz HOPDLAWNEDBBHF-YUMQZZPRSA-N 0 0 184.239 0.315 10 0 ACAERN CCO[C@H]1C=CC[C@H](CO)O1 59085454 573553564 /nfs/dbraw/zinc/55/35/64/573553564.db2.gz SMOUARPSCHTBFC-HTQZYQBOSA-N 0 0 158.197 0.686 10 0 ACAERN C[C@@H](ON)[C@@H]1CCCCO1 259507303 573553613 /nfs/dbraw/zinc/55/36/13/573553613.db2.gz RKXJVJLRRKDXDP-RQJHMYQMSA-N 0 0 145.202 0.834 10 0 ACAERN COc1nn(C)cc1-c1nnc(N)o1 238437435 573553636 /nfs/dbraw/zinc/55/36/36/573553636.db2.gz HSYKRWPGTQXCQV-UHFFFAOYSA-N 0 0 195.182 0.061 10 0 ACAERN CCOc1ncnc(N)c1OCC 238266586 573553674 /nfs/dbraw/zinc/55/36/74/573553674.db2.gz WEWKBXCKWGLKPO-UHFFFAOYSA-N 0 0 183.211 0.856 10 0 ACAERN C[C@H](CO)[C@H]1CS(=O)(=O)C1(C)C 238437824 573553698 /nfs/dbraw/zinc/55/36/98/573553698.db2.gz VJLVRVZSMVIRFQ-RNFRBKRXSA-N 0 0 192.280 0.438 10 0 ACAERN NOCc1nccn1C(F)F 236314841 573553699 /nfs/dbraw/zinc/55/36/99/573553699.db2.gz HSLJNTVPHYLYQV-UHFFFAOYSA-N 0 0 163.127 0.669 10 0 ACAERN CN[C@@H](CCOC)c1ncn(C)n1 714712507 573553705 /nfs/dbraw/zinc/55/37/05/573553705.db2.gz NQCFSSJRIRYNDC-ZETCQYMHSA-N 0 0 184.243 0.112 10 0 ACAERN CCN[C@H](c1ncn(C)n1)[C@H](C)OC 714712534 573553734 /nfs/dbraw/zinc/55/37/34/573553734.db2.gz IHIFZEORWKBPKE-YUMQZZPRSA-N 0 0 198.270 0.501 10 0 ACAERN C[C@H](ON)[C@H]1CCCCO1 259507299 573553775 /nfs/dbraw/zinc/55/37/75/573553775.db2.gz RKXJVJLRRKDXDP-NKWVEPMBSA-N 0 0 145.202 0.834 10 0 ACAERN CCN[C@H](c1ncn(C)n1)[C@@H](C)OC 714712354 573553788 /nfs/dbraw/zinc/55/37/88/573553788.db2.gz IHIFZEORWKBPKE-SFYZADRCSA-N 0 0 198.270 0.501 10 0 ACAERN CCCC1(C[C@@H]([NH3+])C(=O)[O-])COC1 258774134 573553801 /nfs/dbraw/zinc/55/38/01/573553801.db2.gz UBKDVCNABDZWEJ-SSDOTTSWSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@](O)(C[NH2+]Cc1ccco1)C(=O)[O-] 130354446 573553843 /nfs/dbraw/zinc/55/38/43/573553843.db2.gz UPQOWTIYZGSFNP-VIFPVBQESA-N 0 0 199.206 0.205 10 0 ACAERN CN1CCc2ccccc2[C@@H]1NN 259508261 573553891 /nfs/dbraw/zinc/55/38/91/573553891.db2.gz OQTQHPZXQBHYFV-SNVBAGLBSA-N 0 0 177.251 0.636 10 0 ACAERN CC(C)[C@@H](O)[C@@H](C)C(=O)[C@@H](C)CO 220768719 573553926 /nfs/dbraw/zinc/55/39/26/573553926.db2.gz JVUSBQFTCFXDEW-DJLDLDEBSA-N 0 0 188.267 0.837 10 0 ACAERN C[C@H]1C(=O)C(=O)N2CCCC[C@@H]12 238437662 573553930 /nfs/dbraw/zinc/55/39/30/573553930.db2.gz WGWSYMFSYIDTIZ-RQJHMYQMSA-N 0 0 167.208 0.586 10 0 ACAERN CN(C)[C@H](NN)c1cccc(F)c1 259119845 573553935 /nfs/dbraw/zinc/55/39/35/573553935.db2.gz IQEWPSONQJWLTD-VIFPVBQESA-N 0 0 183.230 0.849 10 0 ACAERN COCOC(=O)[C@@H](O)c1ccccc1 308630618 573553940 /nfs/dbraw/zinc/55/39/40/573553940.db2.gz TZCLWIKGAXWZGI-VIFPVBQESA-N 0 0 196.202 0.867 10 0 ACAERN C[C@H](ON)[C@@H]1CCCCO1 259507298 573553980 /nfs/dbraw/zinc/55/39/80/573553980.db2.gz RKXJVJLRRKDXDP-BQBZGAKWSA-N 0 0 145.202 0.834 10 0 ACAERN Cc1nnc(CC(C)C)c(N)n1 259119778 573553998 /nfs/dbraw/zinc/55/39/98/573553998.db2.gz IPDCEIWFLYGEDS-UHFFFAOYSA-N 0 0 166.228 0.961 10 0 ACAERN COC1=NN(OC)C=C(Cl)N1 238437593 573554001 /nfs/dbraw/zinc/55/40/01/573554001.db2.gz AJIHQEPKMGXMOZ-UHFFFAOYSA-N 0 0 177.591 0.408 10 0 ACAERN C[C@@H](CO)N1Cc2cncnc2C1 585332201 573554017 /nfs/dbraw/zinc/55/40/17/573554017.db2.gz LTVORQLFVYKYCX-ZETCQYMHSA-N 0 0 179.223 0.173 10 0 ACAERN C[C@@H]1[C@@H](CC(=O)[O-])NC[C@@H]2CCC[N@@H+]21 238437869 573554033 /nfs/dbraw/zinc/55/40/33/573554033.db2.gz ZHTKMAQIYUZPLK-HRDYMLBCSA-N 0 0 198.266 0.286 10 0 ACAERN COc1cccc([C@@](C)(O)CON)c1 257830189 573554589 /nfs/dbraw/zinc/55/45/89/573554589.db2.gz IYIHTOASDLKRLU-JTQLQIEISA-N 0 0 197.234 0.793 10 0 ACAERN COc1c(O)cccc1[C@H](N)C[NH3+] 238436922 573554051 /nfs/dbraw/zinc/55/40/51/573554051.db2.gz RCNKCBUIEQHDSK-SSDOTTSWSA-N 0 0 182.223 0.359 10 0 ACAERN C[C@H](CO)[C@H](O)c1ccncc1 238437454 573554070 /nfs/dbraw/zinc/55/40/70/573554070.db2.gz UIYAQRAGRPWFHQ-APPZFPTMSA-N 0 0 167.208 0.743 10 0 ACAERN Nc1nc2c(c(NC3CC3)n1)CNC2 259507204 573554174 /nfs/dbraw/zinc/55/41/74/573554174.db2.gz RIKMMANZIJYSEP-UHFFFAOYSA-N 0 0 191.238 0.236 10 0 ACAERN C[C@@H]1CC[C@@H](c2ncn(C)n2)NC1 714713103 573554267 /nfs/dbraw/zinc/55/42/67/573554267.db2.gz NOQWHYYIEIKHMH-SFYZADRCSA-N 0 0 180.255 0.876 10 0 ACAERN Cc1nnc(-c2cc[nH]c2)c(N)n1 259122614 573554324 /nfs/dbraw/zinc/55/43/24/573554324.db2.gz ISPMLLVTSJQFOI-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CN[C@H](C[NH2+]CC1CCC1)C(=O)[O-] 259122872 573554388 /nfs/dbraw/zinc/55/43/88/573554388.db2.gz QAMJLFFNGGKJRW-MRVPVSSYSA-N 0 0 186.255 0.049 10 0 ACAERN CO[C@H](C)CNc1c(N)c(C)nn1C 223673372 573554430 /nfs/dbraw/zinc/55/44/30/573554430.db2.gz WONXIRYOWLTDAW-ZCFIWIBFSA-N 0 0 198.270 0.758 10 0 ACAERN OCCC[C@H](CO)[C@@H]1CCCCO1 238680228 573554470 /nfs/dbraw/zinc/55/44/70/573554470.db2.gz XUFDFLMUPZLTLN-ZJUUUORDSA-N 0 0 188.267 0.937 10 0 ACAERN CNCc1ncc([C@H]2COCCO2)o1 83555214 573554524 /nfs/dbraw/zinc/55/45/24/573554524.db2.gz NGZUKLOIAJWHEH-MRVPVSSYSA-N 0 0 198.222 0.482 10 0 ACAERN CNC(=O)c1c(N)cccc1O 95712044 573555605 /nfs/dbraw/zinc/55/56/05/573555605.db2.gz GGKMXUBGJHLIOE-UHFFFAOYSA-N 0 0 166.180 0.334 10 0 ACAERN CC[C@@H](C)[C@@H](N)c1nnc(CNC)o1 238269022 573555586 /nfs/dbraw/zinc/55/55/86/573555586.db2.gz RGIQORNIZJZDSL-HTRCEHHLSA-N 0 0 198.270 0.835 10 0 ACAERN CC[NH2+][C@@H]1C[C@@H]1C(=O)[O-] 259121093 573555589 /nfs/dbraw/zinc/55/55/89/573555589.db2.gz CDAHKGIFHLTWFL-CRCLSJGQSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@@]12CC(=O)[C@H]3O[C@@H](C1)[C@@]3(C)O2 238438389 573555530 /nfs/dbraw/zinc/55/55/30/573555530.db2.gz FUVDZPRREMFVOR-JQCXWYLXSA-N 0 0 168.192 0.664 10 0 ACAERN NOC[C@H](O)CC1CCCC1 236314505 573555539 /nfs/dbraw/zinc/55/55/39/573555539.db2.gz YJIWMHBDOOAKJN-MRVPVSSYSA-N 0 0 159.229 0.818 10 0 ACAERN O=CN(CCO)c1ccccc1 78502197 573555543 /nfs/dbraw/zinc/55/55/43/573555543.db2.gz PGOYJNFMUYSSMU-UHFFFAOYSA-N 0 0 165.192 0.642 10 0 ACAERN Cn1[nH]c2cccc(C=O)c2c1=O 257826524 573555549 /nfs/dbraw/zinc/55/55/49/573555549.db2.gz HPFRAJVGYFNGSV-UHFFFAOYSA-N 0 0 176.175 0.679 10 0 ACAERN O=C1NC[C@H](c2ccc(CO)o2)N1 95690043 573555576 /nfs/dbraw/zinc/55/55/76/573555576.db2.gz XJSAJIMQYRMEFU-ZCFIWIBFSA-N 0 0 182.179 0.126 10 0 ACAERN O=Cc1c[nH]c(=O)cc1O 95761694 573561595 /nfs/dbraw/zinc/56/15/95/573561595.db2.gz WXTBDRLXIYSSON-UHFFFAOYSA-N 0 0 139.110 0.305 10 0 ACAERN Cn1c(=O)[nH]c2cc(Cl)nnc21 258060396 573556715 /nfs/dbraw/zinc/55/67/15/573556715.db2.gz SOSOQMRZLQRJJB-UHFFFAOYSA-N 0 0 184.586 0.310 10 0 ACAERN Cn1ccc(-c2nccc(NN)n2)n1 83574635 573556822 /nfs/dbraw/zinc/55/68/22/573556822.db2.gz OSXCNWHMGLKCEY-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN C[C@H]1CNC(=O)C2(CC2)C1 238438974 573556840 /nfs/dbraw/zinc/55/68/40/573556840.db2.gz HNPPYHVOJZXOPZ-ZCFIWIBFSA-N 0 0 139.198 0.923 10 0 ACAERN CC(C)N1CC[C@@H](O)CC1=O 259513878 573564566 /nfs/dbraw/zinc/56/45/66/573564566.db2.gz UTCCJUWCCZJEGW-SSDOTTSWSA-N 0 0 157.213 0.378 10 0 ACAERN CC(C)C[C@@H]([C@H](N)C(=O)[O-])[NH+](C)C 259507609 573556875 /nfs/dbraw/zinc/55/68/75/573556875.db2.gz MBOWDECODLLQDL-YUMQZZPRSA-N 0 0 188.271 0.375 10 0 ACAERN C[Si](C)(C)C(N)=O 197041094 573556529 /nfs/dbraw/zinc/55/65/29/573556529.db2.gz DVMFMSYWBGARIJ-UHFFFAOYSA-N 0 0 117.224 0.985 10 0 ACAERN OC[C@]1(O)CCCc2ccc(O)cc21 257830221 573556539 /nfs/dbraw/zinc/55/65/39/573556539.db2.gz IYUUWKOEZCZIFN-LLVKDONJSA-N 0 0 194.230 0.908 10 0 ACAERN C[C@@H](O)c1cccc([C@@H]([NH3+])C(=O)[O-])c1 259505280 573556549 /nfs/dbraw/zinc/55/65/49/573556549.db2.gz RIROYLUUZWXBSA-HZGVNTEJSA-N 0 0 195.218 0.824 10 0 ACAERN C[C@@H](O)c1cccc([C@H]([NH3+])C(=O)[O-])c1 259505291 573556562 /nfs/dbraw/zinc/55/65/62/573556562.db2.gz RIROYLUUZWXBSA-MUWHJKNJSA-N 0 0 195.218 0.824 10 0 ACAERN Cn1ccc([C@H](O)c2ccnn2C)n1 83572186 573556598 /nfs/dbraw/zinc/55/65/98/573556598.db2.gz BWRCFZMZMJMHNJ-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN NO[C@H]1CCCCC[C@@H]1O 236315346 573556601 /nfs/dbraw/zinc/55/66/01/573556601.db2.gz VPRAFNYKSSRGLG-BQBZGAKWSA-N 0 0 145.202 0.570 10 0 ACAERN Cn1cnc([C@@H](N)c2ccncc2)n1 714713430 573556627 /nfs/dbraw/zinc/55/66/27/573556627.db2.gz XJRYACJOFVIGPN-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN NO[C@@H]1CCc2ccccc2NC1=O 236315334 573556638 /nfs/dbraw/zinc/55/66/38/573556638.db2.gz OWYMYGYCWPBJHI-SECBINFHSA-N 0 0 192.218 0.830 10 0 ACAERN COc1nncc(Cl)c1N 238439127 573556667 /nfs/dbraw/zinc/55/66/67/573556667.db2.gz DGZCKMARRISFJS-UHFFFAOYSA-N 0 0 159.576 0.721 10 0 ACAERN CC(C)C[C@H]([C@@H](N)C(=O)[O-])[NH+](C)C 259507604 573556668 /nfs/dbraw/zinc/55/66/68/573556668.db2.gz MBOWDECODLLQDL-HTQZYQBOSA-N 0 0 188.271 0.375 10 0 ACAERN C[C@H]1CC(CO)=NO1 197045447 573556691 /nfs/dbraw/zinc/55/66/91/573556691.db2.gz VESQBUPIOORQDE-BYPYZUCNSA-N 0 0 115.132 0.144 10 0 ACAERN C[C@@H](O)C(=O)N(C)c1ccncc1 258771616 573556702 /nfs/dbraw/zinc/55/67/02/573556702.db2.gz KCXLSEZAYAXTBG-SSDOTTSWSA-N 0 0 180.207 0.425 10 0 ACAERN CCCN1C(=O)C[C@H](CO)[C@H]1C 259507017 573556713 /nfs/dbraw/zinc/55/67/13/573556713.db2.gz UFDOUZHTHMILET-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN COc1n[nH]c(OC)c2nc(C)nc1-2 238438977 573556737 /nfs/dbraw/zinc/55/67/37/573556737.db2.gz NGAUVNLPRQLMNZ-UHFFFAOYSA-N 0 0 194.194 0.679 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])C(C)C 83611641 573566757 /nfs/dbraw/zinc/56/67/57/573566757.db2.gz CXLPKVYJLITGLF-LURJTMIESA-N 0 0 145.202 0.705 10 0 ACAERN Cn1ccc(C(=O)[C@H]2CCOC2)n1 83571826 573559009 /nfs/dbraw/zinc/55/90/09/573559009.db2.gz VKHOPVZIOFXWIX-ZETCQYMHSA-N 0 0 180.207 0.639 10 0 ACAERN Cn1ccc([C@@H](O)c2nccn2C)n1 83572129 573557289 /nfs/dbraw/zinc/55/72/89/573557289.db2.gz CPYIFVPSUWHDIB-MRVPVSSYSA-N 0 0 192.222 0.235 10 0 ACAERN CCCCc1nonc1N 75412815 573557312 /nfs/dbraw/zinc/55/73/12/573557312.db2.gz AUXLSDDVEFFBJG-UHFFFAOYSA-N 0 0 141.174 0.994 10 0 ACAERN CNC(=O)c1ccc(C=O)c(O)c1 95712287 573557334 /nfs/dbraw/zinc/55/73/34/573557334.db2.gz XVRCCEOBXWTTFG-UHFFFAOYSA-N 0 0 179.175 0.564 10 0 ACAERN COCc1cc(N)ns1 107397077 573557364 /nfs/dbraw/zinc/55/73/64/573557364.db2.gz RDVBFTNSVRYCTF-UHFFFAOYSA-N 0 0 144.199 0.872 10 0 ACAERN Cc1cccc2nc(C(N)=O)nn12 259508396 573557389 /nfs/dbraw/zinc/55/73/89/573557389.db2.gz OSZYTWRGCDHUEK-UHFFFAOYSA-N 0 0 176.179 0.137 10 0 ACAERN CCN(C(=O)N(C)C)[C@@H](C)CO 393534711 573557438 /nfs/dbraw/zinc/55/74/38/573557438.db2.gz ZVJUJJSFMJKUMQ-ZETCQYMHSA-N 0 0 174.244 0.371 10 0 ACAERN COc1cc(O)cc(CON)c1OC 258061562 573557442 /nfs/dbraw/zinc/55/74/42/573557442.db2.gz HMQBMKUXXDRKRG-UHFFFAOYSA-N 0 0 199.206 0.800 10 0 ACAERN C[C@H](O)C(=O)N(C)c1ccncc1 258771618 573557456 /nfs/dbraw/zinc/55/74/56/573557456.db2.gz KCXLSEZAYAXTBG-ZETCQYMHSA-N 0 0 180.207 0.425 10 0 ACAERN COc1n[nH]c(OC)c2ncnc1-2 238439027 573557466 /nfs/dbraw/zinc/55/74/66/573557466.db2.gz YPRISAQGCDVNMN-UHFFFAOYSA-N 0 0 180.167 0.370 10 0 ACAERN CC(C)(COCCO)[N+](=O)[O-] 393494105 573557475 /nfs/dbraw/zinc/55/74/75/573557475.db2.gz XLOCAHLLPGDVGS-UHFFFAOYSA-N 0 0 163.173 0.051 10 0 ACAERN C[C@H]1CN=C(c2ccccc2)C(=O)N1 238438734 573557506 /nfs/dbraw/zinc/55/75/06/573557506.db2.gz YIMOPNMJZOEERC-QMMMGPOBSA-N 0 0 188.230 0.994 10 0 ACAERN Nc1nccnc1N[C@@H]1CCCOC1 223149224 573557526 /nfs/dbraw/zinc/55/75/26/573557526.db2.gz KZJOYBHSDQFMKS-SSDOTTSWSA-N 0 0 194.238 0.650 10 0 ACAERN C[NH2+]Cc1cnc(-c2cnn(C)c2)[nH]1 83574866 573557607 /nfs/dbraw/zinc/55/76/07/573557607.db2.gz VROLBNDLKYJKEN-UHFFFAOYSA-N 0 0 191.238 0.530 10 0 ACAERN NOCc1cc(N)c(F)c(F)c1 259505123 573557585 /nfs/dbraw/zinc/55/75/85/573557585.db2.gz RGRQLGGXPBWZHC-UHFFFAOYSA-N 0 0 174.150 0.937 10 0 ACAERN C[C@@H](O)c1nc(-c2cnn(C)c2)no1 83574993 573557596 /nfs/dbraw/zinc/55/75/96/573557596.db2.gz FJQXEBFIVGUDKB-RXMQYKEDSA-N 0 0 194.194 0.523 10 0 ACAERN O=S1(=O)C=C(Oc2ccco2)C=N1 258771437 573557597 /nfs/dbraw/zinc/55/75/97/573557597.db2.gz WYMGDCZGXOLTGC-UHFFFAOYSA-N 0 0 199.187 0.914 10 0 ACAERN [NH3+][C@@H]1CCSC[C@@H]1CC(=O)[O-] 259506284 573557655 /nfs/dbraw/zinc/55/76/55/573557655.db2.gz PRCLOPZWJPWIFT-NTSWFWBYSA-N 0 0 175.253 0.542 10 0 ACAERN Cn1ccc(-c2ncc(CO)cn2)n1 83574766 573557659 /nfs/dbraw/zinc/55/76/59/573557659.db2.gz WHUDCBIVPPBISN-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN OCCCc1nc2c(O)cccn2n1 258059971 573557660 /nfs/dbraw/zinc/55/76/60/573557660.db2.gz UKHRUFLFCAIFDS-UHFFFAOYSA-N 0 0 193.206 0.360 10 0 ACAERN Cn1ccc([C@@H](N)c2ccnn2C)n1 83573397 573557666 /nfs/dbraw/zinc/55/76/66/573557666.db2.gz JNVBEGTUAWGIST-SECBINFHSA-N 0 0 191.238 0.202 10 0 ACAERN Cc1nnc2n1[C@@H](CO)CCC2 258059773 573557677 /nfs/dbraw/zinc/55/76/77/573557677.db2.gz DDTVPPKKRVGLKR-SSDOTTSWSA-N 0 0 167.212 0.456 10 0 ACAERN Cc1nnsc1-c1nc(CN)no1 83576058 573557771 /nfs/dbraw/zinc/55/77/71/573557771.db2.gz VLTJVEROUBIHLO-UHFFFAOYSA-N 0 0 197.223 0.355 10 0 ACAERN [NH3+]CC[C@@H](C(=O)[O-])C(F)F 257830735 573557801 /nfs/dbraw/zinc/55/78/01/573557801.db2.gz JEHKANKDANUFKZ-GSVOUGTGSA-N 0 0 153.128 0.301 10 0 ACAERN CC(C)[C@@H]1CC(N)=NO1 257830929 573557822 /nfs/dbraw/zinc/55/78/22/573557822.db2.gz JRTRQPWYFGROHU-YFKPBYRVSA-N 0 0 128.175 0.704 10 0 ACAERN O=C1C[C@@H](C2CC2)CO1 257830430 573557830 /nfs/dbraw/zinc/55/78/30/573557830.db2.gz JKFMIZZNPAYTJH-ZCFIWIBFSA-N 0 0 126.155 0.960 10 0 ACAERN Cc1ccccc1[C@](C)(O)CNN 257830301 573557870 /nfs/dbraw/zinc/55/78/70/573557870.db2.gz JFTJHMLVCLKUQA-SNVBAGLBSA-N 0 0 180.251 0.666 10 0 ACAERN Cc1ccccc1[C@@](C)(O)CNN 257830300 573557878 /nfs/dbraw/zinc/55/78/78/573557878.db2.gz JFTJHMLVCLKUQA-JTQLQIEISA-N 0 0 180.251 0.666 10 0 ACAERN Cc1nn(C)cc1[C@H](C)NN 83569868 573557896 /nfs/dbraw/zinc/55/78/96/573557896.db2.gz LIUREOOMMBSPQB-YFKPBYRVSA-N 0 0 154.217 0.253 10 0 ACAERN Cn1ccc(-c2nccc(CO)n2)n1 83574762 573557907 /nfs/dbraw/zinc/55/79/07/573557907.db2.gz FWMDYJRYJIBPFT-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN Cc1c2c(O)ccc-2[nH]n1C 107397615 573557908 /nfs/dbraw/zinc/55/79/08/573557908.db2.gz QXLVCJKQWOFRGA-UHFFFAOYSA-N 0 0 150.181 0.857 10 0 ACAERN COCCc1cnn2c(N)ccnc12 259504831 573557935 /nfs/dbraw/zinc/55/79/35/573557935.db2.gz QZAVFJZRQYPXQF-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN Cc1nn(C)cc1[C@@H](C)NN 83569867 573557936 /nfs/dbraw/zinc/55/79/36/573557936.db2.gz LIUREOOMMBSPQB-RXMQYKEDSA-N 0 0 154.217 0.253 10 0 ACAERN CC(C)(C)C(=O)CON 257830463 573557939 /nfs/dbraw/zinc/55/79/39/573557939.db2.gz JNRJESIXHXJJKE-UHFFFAOYSA-N 0 0 131.175 0.492 10 0 ACAERN C[C@](C[NH3+])(C(=O)[O-])C1CC1 107396874 573557942 /nfs/dbraw/zinc/55/79/42/573557942.db2.gz ZLYQMTLUJDKUEG-SSDOTTSWSA-N 0 0 143.186 0.446 10 0 ACAERN Cn1cc([C@@H](N)c2nccn2C)cn1 83572795 573557947 /nfs/dbraw/zinc/55/79/47/573557947.db2.gz OQCAAWQJAQAIRH-MRVPVSSYSA-N 0 0 191.238 0.202 10 0 ACAERN C[C@H](O)c1cccc([C@@H]([NH3+])C(=O)[O-])c1 259505286 573557962 /nfs/dbraw/zinc/55/79/62/573557962.db2.gz RIROYLUUZWXBSA-IMTBSYHQSA-N 0 0 195.218 0.824 10 0 ACAERN CC(C)[C@@](C)(C[NH3+])C(=O)[O-] 107397185 573557988 /nfs/dbraw/zinc/55/79/88/573557988.db2.gz OXNFOQBNDKLYHM-SSDOTTSWSA-N 0 0 145.202 0.692 10 0 ACAERN CC(C)n1c(C[NH3+])cnc1C(=O)[O-] 258060464 573557993 /nfs/dbraw/zinc/55/79/93/573557993.db2.gz GFNNZOHYLRGJGG-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN Cc1nc(N)nc(-c2ccn(C)n2)n1 83575057 573558018 /nfs/dbraw/zinc/55/80/18/573558018.db2.gz SJOFHEMRMYMBMS-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN C=C1NC(=O)N(CCC)C1=N 145122821 573558035 /nfs/dbraw/zinc/55/80/35/573558035.db2.gz FYVLSJFTGKXSDL-UHFFFAOYSA-N 0 0 153.185 0.913 10 0 ACAERN COc1ccncc1[C@H]1COC[C@@H]1O 687961481 573558043 /nfs/dbraw/zinc/55/80/43/573558043.db2.gz NIQUZSJGNKVTSF-BDAKNGLRSA-N 0 0 195.218 0.565 10 0 ACAERN C[C@@](O)(CON)c1ccc(O)cc1 257830544 573558121 /nfs/dbraw/zinc/55/81/21/573558121.db2.gz JGJMFDWTLFVMBZ-SECBINFHSA-N 0 0 183.207 0.490 10 0 ACAERN C[NH2+]Cc1cnc(C(=O)[O-])n1C(C)C 258060590 573558142 /nfs/dbraw/zinc/55/81/42/573558142.db2.gz GGZOQMOUFBJDOF-UHFFFAOYSA-N 0 0 197.238 0.882 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cn2ccsc2n1 82385264 573558153 /nfs/dbraw/zinc/55/81/53/573558153.db2.gz CRMBSBLCHRKBFB-YFKPBYRVSA-N 0 0 197.219 0.480 10 0 ACAERN Cn1cc(-c2noc(N)n2)cn1 83574659 573558168 /nfs/dbraw/zinc/55/81/68/573558168.db2.gz JAWXYMYHQLFHSE-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1O 689971369 573558171 /nfs/dbraw/zinc/55/81/71/573558171.db2.gz DZTSXVBFGJAEDV-UYXSQOIJSA-N 0 0 199.250 0.051 10 0 ACAERN Cc1nnc2n1[C@H](CO)CCC2 258059774 573558196 /nfs/dbraw/zinc/55/81/96/573558196.db2.gz DDTVPPKKRVGLKR-ZETCQYMHSA-N 0 0 167.212 0.456 10 0 ACAERN C[C@H]1CNC(c2ccccc2)=[NH+]N1 238440033 573558244 /nfs/dbraw/zinc/55/82/44/573558244.db2.gz RIZVCTIPXWNFIF-QMMMGPOBSA-N 0 0 175.235 0.930 10 0 ACAERN COc1ccccc1C1(NN)COC1 258777391 573558248 /nfs/dbraw/zinc/55/82/48/573558248.db2.gz ULMIUEWSQBDQFE-UHFFFAOYSA-N 0 0 194.234 0.384 10 0 ACAERN CC[C@H](O)c1ccn(C)n1 83572172 573558270 /nfs/dbraw/zinc/55/82/70/573558270.db2.gz GDJJWZNCWMCNKI-ZETCQYMHSA-N 0 0 140.186 0.864 10 0 ACAERN CCOCC[C@@H](NC)c1ncn(C)n1 714713512 573558370 /nfs/dbraw/zinc/55/83/70/573558370.db2.gz RTLNTAYRQGJUFD-MRVPVSSYSA-N 0 0 198.270 0.502 10 0 ACAERN Cn1cc(-c2ncc(CO)cn2)cn1 83574764 573558394 /nfs/dbraw/zinc/55/83/94/573558394.db2.gz FNJOSPZIYCMDCI-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN O=C1C[C@H](C2CC2)CO1 257830429 573558412 /nfs/dbraw/zinc/55/84/12/573558412.db2.gz JKFMIZZNPAYTJH-LURJTMIESA-N 0 0 126.155 0.960 10 0 ACAERN CCOC(=O)C[C@H]1C(=O)CCN1C 259506663 573558414 /nfs/dbraw/zinc/55/84/14/573558414.db2.gz BKNFHXONDZBJPK-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN Cn1cc(-c2noc(C=O)n2)cn1 83574955 573558457 /nfs/dbraw/zinc/55/84/57/573558457.db2.gz DTPHAPHFVCHGKY-UHFFFAOYSA-N 0 0 178.151 0.283 10 0 ACAERN CC(C)[S@](=O)N1CCOCC1 145193072 573558471 /nfs/dbraw/zinc/55/84/71/573558471.db2.gz KXCLCEZEDGRLHU-LLVKDONJSA-N 0 0 177.269 0.391 10 0 ACAERN Cn1ccc([C@@H](O)c2cccnc2)n1 83572287 573558486 /nfs/dbraw/zinc/55/84/86/573558486.db2.gz ZTVZQXWPMUMPPX-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN CCNc1nc(-c2cnn(C)c2)no1 83574667 573558496 /nfs/dbraw/zinc/55/84/96/573558496.db2.gz PDHQLPAJYPRTIN-UHFFFAOYSA-N 0 0 193.210 0.902 10 0 ACAERN Cn1ccc([C@H](O)c2cccnc2)n1 83572285 573558510 /nfs/dbraw/zinc/55/85/10/573558510.db2.gz ZTVZQXWPMUMPPX-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cc(-c2nccc(CO)n2)cn1 83574760 573559437 /nfs/dbraw/zinc/55/94/37/573559437.db2.gz JDNMQJUDRNOCLT-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN C=C1NC(=O)N(C)C1=N 145199747 573558550 /nfs/dbraw/zinc/55/85/50/573558550.db2.gz KYXSMCYMIYFWQN-UHFFFAOYSA-N 0 0 125.131 0.132 10 0 ACAERN Cc1cc(=O)[nH]c(-c2ccn(C)n2)n1 83571590 573558629 /nfs/dbraw/zinc/55/86/29/573558629.db2.gz SUBUNCFJEDWGLQ-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN CNO[C@H]1CCCS1 258060682 573558653 /nfs/dbraw/zinc/55/86/53/573558653.db2.gz VFCSJMCGMNHVSX-RXMQYKEDSA-N 0 0 133.216 0.991 10 0 ACAERN Cc1nnsc1-c1nnc(CN)o1 83576202 573558664 /nfs/dbraw/zinc/55/86/64/573558664.db2.gz NLJPEKGWURJOSX-UHFFFAOYSA-N 0 0 197.223 0.355 10 0 ACAERN Cn1ccc(-c2nc(C=O)c[nH]2)n1 83575079 573558685 /nfs/dbraw/zinc/55/86/85/573558685.db2.gz YRUVRWILHWALIB-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN CN1CCC(=O)N1CCC(C)(C)O 257830277 573558713 /nfs/dbraw/zinc/55/87/13/573558713.db2.gz JEVNGPFVVPHJJE-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN CC(C)Cc1nonc1N 75412828 573558734 /nfs/dbraw/zinc/55/87/34/573558734.db2.gz GXSVLSBYBSHUNS-UHFFFAOYSA-N 0 0 141.174 0.850 10 0 ACAERN C[C@@H](ON)[C@H]1CCCCO1 259507302 573558757 /nfs/dbraw/zinc/55/87/57/573558757.db2.gz RKXJVJLRRKDXDP-RNFRBKRXSA-N 0 0 145.202 0.834 10 0 ACAERN Cn1ccc(-c2nccc(C=O)n2)n1 83574698 573558761 /nfs/dbraw/zinc/55/87/61/573558761.db2.gz NCTYFGCGOKPTSE-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN CC(C)C[C@H]([C@H](N)C(=O)[O-])[NH+](C)C 259507607 573558766 /nfs/dbraw/zinc/55/87/66/573558766.db2.gz MBOWDECODLLQDL-SFYZADRCSA-N 0 0 188.271 0.375 10 0 ACAERN C[C@H]1CC[C@@H]2CC(=O)NN12 145033759 573558774 /nfs/dbraw/zinc/55/87/74/573558774.db2.gz ZBQHKVDYGMJSCJ-NTSWFWBYSA-N 0 0 140.186 0.274 10 0 ACAERN Cn1cc(C(=O)c2cncnc2)cn1 83571741 573558783 /nfs/dbraw/zinc/55/87/83/573558783.db2.gz DUUFLGILHONODR-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1ccc(-c2nc(CO)c[nH]2)n1 83574858 573558795 /nfs/dbraw/zinc/55/87/95/573558795.db2.gz YSHDRHCSBZHKNC-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN CNc1nc(-c2cnn(C)c2)no1 83574664 573558848 /nfs/dbraw/zinc/55/88/48/573558848.db2.gz BSBKFEBXAAMGJM-UHFFFAOYSA-N 0 0 179.183 0.512 10 0 ACAERN CC(C)c1nnsc1CNN 83577193 573558852 /nfs/dbraw/zinc/55/88/52/573558852.db2.gz IRNUZWGCWBBRTL-UHFFFAOYSA-N 0 0 172.257 0.625 10 0 ACAERN Cc1c(N)[nH]n(CC(F)(F)F)c1=O 238439938 573558872 /nfs/dbraw/zinc/55/88/72/573558872.db2.gz PTHKEEQXCNPVAL-VKHMYHEASA-N 0 0 195.144 0.299 10 0 ACAERN Cc1cc(N)nc(-c2ccn(C)n2)n1 83574561 573558873 /nfs/dbraw/zinc/55/88/73/573558873.db2.gz UFEDEZOYDZMKAO-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC(=O)CNC(=O)c1csc(C)n1 83575461 573558902 /nfs/dbraw/zinc/55/89/02/573558902.db2.gz WLSFCKKBLKTDKW-UHFFFAOYSA-N 0 0 198.247 0.770 10 0 ACAERN COC(=O)[C@H]1CNCc2oc(C)cc21 259506674 573558914 /nfs/dbraw/zinc/55/89/14/573558914.db2.gz BKRSRAYUAMEFFR-QMMMGPOBSA-N 0 0 195.218 0.948 10 0 ACAERN Cn1ccc([C@@H](O)C2CCOCC2)n1 83572261 573558941 /nfs/dbraw/zinc/55/89/41/573558941.db2.gz USEAJDTXIYJQLP-JTQLQIEISA-N 0 0 196.250 0.880 10 0 ACAERN C[NH2+]Cc1cnc(-c2ccn(C)n2)[nH]1 83574865 573558967 /nfs/dbraw/zinc/55/89/67/573558967.db2.gz ZFVTUGGKZKYBQZ-UHFFFAOYSA-N 0 0 191.238 0.530 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H]1NC(C)=O 238267883 573558982 /nfs/dbraw/zinc/55/89/82/573558982.db2.gz DPKHXSCHZHMOQL-BQBZGAKWSA-N 0 0 171.196 0.074 10 0 ACAERN Cn1cc(C(=O)c2ccn(C)n2)cn1 83571988 573558996 /nfs/dbraw/zinc/55/89/96/573558996.db2.gz RAQJYOWDKYCCMA-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN Cn1ccc([C@H](N)c2nccn2C)n1 83573529 573559000 /nfs/dbraw/zinc/55/90/00/573559000.db2.gz MKBREKFTZYLHFD-QMMMGPOBSA-N 0 0 191.238 0.202 10 0 ACAERN COc1ccc(C(N)N)c(OC)c1 259507374 573559046 /nfs/dbraw/zinc/55/90/46/573559046.db2.gz UWRKDQBTXFEXHU-UHFFFAOYSA-N 0 0 182.223 0.620 10 0 ACAERN CC(=O)C1(c2ccncc2)COC1 258777506 573559055 /nfs/dbraw/zinc/55/90/55/573559055.db2.gz UNFOXVQQPINTHB-UHFFFAOYSA-N 0 0 177.203 0.939 10 0 ACAERN Cn1ccc(-c2nsc(N)n2)n1 83571587 573559076 /nfs/dbraw/zinc/55/90/76/573559076.db2.gz YETIXMACVVHEJQ-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN C[C@H]1C(Cl)=NO[C@@H]1CO 238439854 573559118 /nfs/dbraw/zinc/55/91/18/573559118.db2.gz NFGRQEUMPXAEAI-QWWZWVQMSA-N 0 0 149.577 0.566 10 0 ACAERN Cn1ccc(C(=O)c2ccnn2C)n1 83572054 573559151 /nfs/dbraw/zinc/55/91/51/573559151.db2.gz AVMGYVGDCIAKEA-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN C=C/C=C/C=C/C=C\[C@@H](O)[C@H](O)CO 308620706 573559171 /nfs/dbraw/zinc/55/91/71/573559171.db2.gz FDHBSVPCXVQFSO-XXLYIXSUSA-N 0 0 196.246 0.555 10 0 ACAERN Cn1ccc(-c2ncc[nH]2)n1 83574285 573559174 /nfs/dbraw/zinc/55/91/74/573559174.db2.gz NGHSYZDUHIFWDK-UHFFFAOYSA-N 0 0 148.169 0.810 10 0 ACAERN CC[C@@H](O)c1ccn(C)n1 83572174 573559180 /nfs/dbraw/zinc/55/91/80/573559180.db2.gz GDJJWZNCWMCNKI-SSDOTTSWSA-N 0 0 140.186 0.864 10 0 ACAERN Cn1cc2c(O)ccc-2[nH]1 107396163 573559199 /nfs/dbraw/zinc/55/91/99/573559199.db2.gz NDXUERIYGJDKIM-UHFFFAOYSA-N 0 0 136.154 0.549 10 0 ACAERN Cn1ccc(-c2nccc(=O)[nH]2)n1 83571599 573559325 /nfs/dbraw/zinc/55/93/25/573559325.db2.gz OMWVSRCPBUQQTN-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN C[C@@H](N)c1nc(-c2ccn(C)n2)no1 83571476 573559365 /nfs/dbraw/zinc/55/93/65/573559365.db2.gz WALHFMJLGPVIQK-RXMQYKEDSA-N 0 0 193.210 0.490 10 0 ACAERN OCCc1nc(C[C@@H]2CCCO2)no1 258061094 573559424 /nfs/dbraw/zinc/55/94/24/573559424.db2.gz PSOPQTXJXXYZNE-ZETCQYMHSA-N 0 0 198.222 0.326 10 0 ACAERN CC(C)[C@H]1CC(N)=NO1 257830928 573559427 /nfs/dbraw/zinc/55/94/27/573559427.db2.gz JRTRQPWYFGROHU-RXMQYKEDSA-N 0 0 128.175 0.704 10 0 ACAERN NN[C@H](N)c1ccc2ncoc2c1 259506827 573559414 /nfs/dbraw/zinc/55/94/14/573559414.db2.gz RHDYDBGGMKCSNS-QMMMGPOBSA-N 0 0 178.195 0.248 10 0 ACAERN COC1=CC(=O)N/C1=C/CC[C@@H](C)O 308621445 573562414 /nfs/dbraw/zinc/56/24/14/573562414.db2.gz FXZLAEVKFVOVMD-KBUNYLKBSA-N 0 0 197.234 0.691 10 0 ACAERN COC(=O)CC[C@@H]1OCC[C@@H]1O 259508674 573560997 /nfs/dbraw/zinc/56/09/97/573560997.db2.gz BSGBXGRHQOYYIP-BQBZGAKWSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@H](O)CN1C(=O)N[C@@H](C)[C@@H]1C 238440298 573560998 /nfs/dbraw/zinc/56/09/98/573560998.db2.gz UMLUEYKFNVHDQN-ACZMJKKPSA-N 0 0 172.228 0.169 10 0 ACAERN Cn1ccc([C@H](O)C2CCOCC2)n1 83572259 573561004 /nfs/dbraw/zinc/56/10/04/573561004.db2.gz USEAJDTXIYJQLP-SNVBAGLBSA-N 0 0 196.250 0.880 10 0 ACAERN O=C([O-])c1cc(C[NH+]2CCC2)c[nH]1 257831054 573561016 /nfs/dbraw/zinc/56/10/16/573561016.db2.gz JKLFQHLAGFFVEK-UHFFFAOYSA-N 0 0 180.207 0.919 10 0 ACAERN Cc1nnsc1C1(O)CC1 83576291 573561018 /nfs/dbraw/zinc/56/10/18/573561018.db2.gz NXFDIYAWZULBKU-UHFFFAOYSA-N 0 0 156.210 0.828 10 0 ACAERN CC[C@H]1CN(C#N)C(=O)N1 259509842 573561084 /nfs/dbraw/zinc/56/10/84/573561084.db2.gz QUEZIVIXHLLRCY-YFKPBYRVSA-N 0 0 139.158 0.271 10 0 ACAERN CC(=O)N1CCCCC[C@@H]1C(=O)CN 259509550 573560727 /nfs/dbraw/zinc/56/07/27/573560727.db2.gz ZLHLABLHGJFQGL-SECBINFHSA-N 0 0 198.266 0.305 10 0 ACAERN NC(=O)[C@@H](F)C1CCC1 259507480 573560762 /nfs/dbraw/zinc/56/07/62/573560762.db2.gz ZFTDHSNFYWVLBW-YFKPBYRVSA-N 0 0 131.150 0.610 10 0 ACAERN Cn1ccc(-c2nccc(N)n2)n1 83574576 573560782 /nfs/dbraw/zinc/56/07/82/573560782.db2.gz DGWQDMKFOXQFMU-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@](O)(CON)c1ccc(O)cc1 257830545 573561028 /nfs/dbraw/zinc/56/10/28/573561028.db2.gz JGJMFDWTLFVMBZ-VIFPVBQESA-N 0 0 183.207 0.490 10 0 ACAERN COCOCC(C)(C)CO 83574168 573560801 /nfs/dbraw/zinc/56/08/01/573560801.db2.gz NWDJQHMMKMMCPL-UHFFFAOYSA-N 0 0 148.202 0.625 10 0 ACAERN COC(=O)CC[C@@H]1OCC[C@H]1O 259508681 573560830 /nfs/dbraw/zinc/56/08/30/573560830.db2.gz BSGBXGRHQOYYIP-RQJHMYQMSA-N 0 0 174.196 0.089 10 0 ACAERN CC(C)(C)OCON 78643755 573560859 /nfs/dbraw/zinc/56/08/59/573560859.db2.gz VQCIALNIVVUQMF-UHFFFAOYSA-N 0 0 119.164 0.649 10 0 ACAERN Cn1cc([C@H](O)c2ccn(C)n2)cn1 83572376 573560867 /nfs/dbraw/zinc/56/08/67/573560867.db2.gz GADCZHMUSWOFKP-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN O=Cc1ccc2c(c1)CS(=O)(=O)C2 145187946 573560887 /nfs/dbraw/zinc/56/08/87/573560887.db2.gz PWOHIJAJOZCORB-UHFFFAOYSA-N 0 0 196.227 0.928 10 0 ACAERN Cc1nn(C)cc1-c1c[nH]c(CO)n1 83570045 573560897 /nfs/dbraw/zinc/56/08/97/573560897.db2.gz BBBLREGWZDENMG-UHFFFAOYSA-N 0 0 192.222 0.611 10 0 ACAERN Cn1ccc([C@H](N)c2ccnn2C)n1 83573395 573560907 /nfs/dbraw/zinc/56/09/07/573560907.db2.gz JNVBEGTUAWGIST-VIFPVBQESA-N 0 0 191.238 0.202 10 0 ACAERN Cc1nc([C@H](N)c2ncn(C)n2)co1 714713449 573560934 /nfs/dbraw/zinc/56/09/34/573560934.db2.gz QFETVAMPJSBRAR-ZETCQYMHSA-N 0 0 193.210 0.160 10 0 ACAERN CCO[C@@H]1C[C@@H]1NCc1cnc(N)o1 308622504 573560941 /nfs/dbraw/zinc/56/09/41/573560941.db2.gz XAZCPMYIPAXWHV-JGVFFNPUSA-N 0 0 197.238 0.524 10 0 ACAERN CCC[C@H](OC)C(C)(CO)CO 238267597 573560951 /nfs/dbraw/zinc/56/09/51/573560951.db2.gz IISKVNRMGKVYKC-QMMMGPOBSA-N 0 0 176.256 0.792 10 0 ACAERN CC(=O)CNC(=O)c1snnc1C 83575460 573560964 /nfs/dbraw/zinc/56/09/64/573560964.db2.gz HULLMXQAXAHUIJ-UHFFFAOYSA-N 0 0 199.235 0.165 10 0 ACAERN Cn1ccc(C(=O)c2nccn2C)n1 83571873 573561040 /nfs/dbraw/zinc/56/10/40/573561040.db2.gz HFIXPABXORUYJQ-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN COC(=N)c1ccn(C)n1 83574278 573560984 /nfs/dbraw/zinc/56/09/84/573560984.db2.gz YXXAIKHBYONSON-UHFFFAOYSA-N 0 0 139.158 0.392 10 0 ACAERN Cn1ccc([C@@H](O)c2ccnn2C)n1 83572188 573561047 /nfs/dbraw/zinc/56/10/47/573561047.db2.gz BWRCFZMZMJMHNJ-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN Cc1nnsc1-c1nnc(N)s1 83575494 573561598 /nfs/dbraw/zinc/56/15/98/573561598.db2.gz XNFQYHXGTQIEMR-UHFFFAOYSA-N 0 0 199.264 0.947 10 0 ACAERN O=C1CNc2c(noc2C2CC2)CN1 75397943 573561409 /nfs/dbraw/zinc/56/14/09/573561409.db2.gz XORLFKWYTMOLRT-UHFFFAOYSA-N 0 0 193.206 0.594 10 0 ACAERN CC(C)n1ncnc1F 257830456 573561422 /nfs/dbraw/zinc/56/14/22/573561422.db2.gz JNBRWSICDQVBJN-UHFFFAOYSA-N 0 0 129.138 0.998 10 0 ACAERN C[NH2+][C@@H](c1cc[nH]c1)[C@H](C)C(=O)[O-] 259509233 573561430 /nfs/dbraw/zinc/56/14/30/573561430.db2.gz SOQNAVCLBDVNJI-POYBYMJQSA-N 0 0 182.223 0.996 10 0 ACAERN CCC[C@H]([NH3+])/C=C/C(=O)[O-] 259509814 573561439 /nfs/dbraw/zinc/56/14/39/573561439.db2.gz RMOASOMRTGUYEU-OVCGOVNKSA-N 0 0 143.186 0.755 10 0 ACAERN COC(=O)OC/C=C\CCO 393641489 573561460 /nfs/dbraw/zinc/56/14/60/573561460.db2.gz WXNPRUDDGNLZCF-RQOWECAXSA-N 0 0 160.169 0.708 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@@H]1O 689971370 573561463 /nfs/dbraw/zinc/56/14/63/573561463.db2.gz DZTSXVBFGJAEDV-XSPKLOCKSA-N 0 0 199.250 0.051 10 0 ACAERN COc1ccncc1[C@H]1COC[C@H]1O 687961488 573561482 /nfs/dbraw/zinc/56/14/82/573561482.db2.gz NIQUZSJGNKVTSF-RKDXNWHRSA-N 0 0 195.218 0.565 10 0 ACAERN C[NH2+][C@@H](c1cc[nH]c1)[C@@H](C)C(=O)[O-] 259509231 573561506 /nfs/dbraw/zinc/56/15/06/573561506.db2.gz SOQNAVCLBDVNJI-HTRCEHHLSA-N 0 0 182.223 0.996 10 0 ACAERN COc1ccncc1[C@@H]1COC[C@H]1O 687961484 573561532 /nfs/dbraw/zinc/56/15/32/573561532.db2.gz NIQUZSJGNKVTSF-DTWKUNHWSA-N 0 0 195.218 0.565 10 0 ACAERN CNC(=O)N(C)CCc1cccnc1 258774694 573561544 /nfs/dbraw/zinc/56/15/44/573561544.db2.gz XQFMASIRYMURES-UHFFFAOYSA-N 0 0 193.250 0.895 10 0 ACAERN CCOC(=O)/C=C\[C@@H](OC)[C@H](C)O 393536377 573561616 /nfs/dbraw/zinc/56/16/16/573561616.db2.gz KBYQXIBORFQPHV-HFFNOEQQSA-N 0 0 188.223 0.502 10 0 ACAERN Cn1ccc([C@H](O)C2CC2)n1 83572347 573561560 /nfs/dbraw/zinc/56/15/60/573561560.db2.gz LOBHCXPFDCKBEQ-MRVPVSSYSA-N 0 0 152.197 0.864 10 0 ACAERN CCCOc1nn(CO)c(=O)s1 238268092 573561575 /nfs/dbraw/zinc/56/15/75/573561575.db2.gz QUZUWPYBAJNQJY-UHFFFAOYSA-N 0 0 190.224 0.043 10 0 ACAERN CC(=O)c1nc(-c2ccn(C)n2)no1 83574943 573561591 /nfs/dbraw/zinc/56/15/91/573561591.db2.gz TZQDDUBZRQPDLB-UHFFFAOYSA-N 0 0 192.178 0.673 10 0 ACAERN C[C@@H]1C(=O)[C@@H](CC[NH3+])C[C@@H]1C(=O)[O-] 238439958 573561843 /nfs/dbraw/zinc/56/18/43/573561843.db2.gz KWKFMYFMQYBYQE-ACZMJKKPSA-N 0 0 185.223 0.261 10 0 ACAERN C[C@H]1C(OCCO)[C@@H]1C 238440338 573561920 /nfs/dbraw/zinc/56/19/20/573561920.db2.gz SKZALSTZQSTWCD-PHDIDXHHSA-N 0 0 130.187 0.650 10 0 ACAERN CO[C@H](C(=O)c1cn(C)nn1)C1CC1 308623110 573561975 /nfs/dbraw/zinc/56/19/75/573561975.db2.gz XPDXFJRNHLHCGM-VIFPVBQESA-N 0 0 195.222 0.423 10 0 ACAERN CCCN1CC(NC(=O)NCC)C1 393641396 573561979 /nfs/dbraw/zinc/56/19/79/573561979.db2.gz WRBMLTVKUGUIND-UHFFFAOYSA-N 0 0 185.271 0.400 10 0 ACAERN Nc1nc(OCCO)c(F)cc1F 236348762 573561999 /nfs/dbraw/zinc/56/19/99/573561999.db2.gz PZHVSQVBFXSAJW-UHFFFAOYSA-N 0 0 190.149 0.313 10 0 ACAERN CN(N)CC1(O)CCCCCC1 257831050 573562012 /nfs/dbraw/zinc/56/20/12/573562012.db2.gz JKFBMTLDDOLOJH-UHFFFAOYSA-N 0 0 172.272 0.877 10 0 ACAERN Cn1c(=O)c2cc(C=O)ccc2n1C 257830701 573562036 /nfs/dbraw/zinc/56/20/36/573562036.db2.gz JCXULBUVTPEFKJ-UHFFFAOYSA-N 0 0 190.202 0.690 10 0 ACAERN CC1COC(C)(CCO)OC1 258062097 573562040 /nfs/dbraw/zinc/56/20/40/573562040.db2.gz HIGGUGVSDWGYQE-UHFFFAOYSA-N 0 0 160.213 0.768 10 0 ACAERN C[C@@](O)(C[NH2+]CC1CCC1)C(=O)[O-] 130371686 573562053 /nfs/dbraw/zinc/56/20/53/573562053.db2.gz RNAXLIUMZOJARN-SECBINFHSA-N 0 0 187.239 0.212 10 0 ACAERN COc1ccncc1[C@@H]1COC[C@@H]1O 687961486 573562091 /nfs/dbraw/zinc/56/20/91/573562091.db2.gz NIQUZSJGNKVTSF-IUCAKERBSA-N 0 0 195.218 0.565 10 0 ACAERN CC(C)[S@@](=O)N1CCOCC1 145192892 573562189 /nfs/dbraw/zinc/56/21/89/573562189.db2.gz KXCLCEZEDGRLHU-NSHDSACASA-N 0 0 177.269 0.391 10 0 ACAERN CCOC(=O)CNc1ccnn1CC 308622199 573562777 /nfs/dbraw/zinc/56/27/77/573562777.db2.gz ULKUFCSWJFLIFH-UHFFFAOYSA-N 0 0 197.238 0.878 10 0 ACAERN C[C@@H](C1CC1)[C@H]([NH3+])CC(=O)[O-] 107399656 573562283 /nfs/dbraw/zinc/56/22/83/573562283.db2.gz SWPZRWPZRQZIJV-CAHLUQPWSA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)CC[C@H]1OCC[C@@H]1O 259508676 573562291 /nfs/dbraw/zinc/56/22/91/573562291.db2.gz BSGBXGRHQOYYIP-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN OCCCn1cc(C2CCC2)nn1 259614265 573562312 /nfs/dbraw/zinc/56/23/12/573562312.db2.gz DWKLLLINLIXQSA-UHFFFAOYSA-N 0 0 181.239 0.928 10 0 ACAERN ONCc1cc(O)c2c(c1)OCO2 258061780 573562322 /nfs/dbraw/zinc/56/23/22/573562322.db2.gz LJOCHEBLZSRWCS-UHFFFAOYSA-N 0 0 183.163 0.600 10 0 ACAERN NOCc1cc2c(cc1O)OCO2 258061794 573562329 /nfs/dbraw/zinc/56/23/29/573562329.db2.gz LKJFMBNGYPZJOM-UHFFFAOYSA-N 0 0 183.163 0.511 10 0 ACAERN NC(=O)Cc1cnoc1C1CC1 145129890 573562365 /nfs/dbraw/zinc/56/23/65/573562365.db2.gz HYVZIPFZENDMSN-UHFFFAOYSA-N 0 0 166.180 0.580 10 0 ACAERN COC(=O)CNc1nnc(C)s1 83583768 573562372 /nfs/dbraw/zinc/56/23/72/573562372.db2.gz SCQWNBLFNNNZOM-UHFFFAOYSA-N 0 0 187.224 0.431 10 0 ACAERN C[C@H]1CNC(c2ccco2)=NN1 238440121 573562419 /nfs/dbraw/zinc/56/24/19/573562419.db2.gz OHVDARDPMSNBSE-LURJTMIESA-N 0 0 165.196 0.523 10 0 ACAERN CCc1nnsc1C1N=NC(=O)O1 83582688 573562468 /nfs/dbraw/zinc/56/24/68/573562468.db2.gz SNOYBABUOMCOBZ-UHFFFAOYSA-N 0 0 198.207 0.856 10 0 ACAERN C[NH2+][C@H](c1cc[nH]c1)[C@H](C)C(=O)[O-] 259509237 573562469 /nfs/dbraw/zinc/56/24/69/573562469.db2.gz SOQNAVCLBDVNJI-XPUUQOCRSA-N 0 0 182.223 0.996 10 0 ACAERN C[C@H](C1CC1)[C@H]([NH3+])CC(=O)[O-] 107399657 573562496 /nfs/dbraw/zinc/56/24/96/573562496.db2.gz SWPZRWPZRQZIJV-IYSWYEEDSA-N 0 0 157.213 0.835 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1CCC[C@@H]2[NH3+] 258062023 573562525 /nfs/dbraw/zinc/56/25/25/573562525.db2.gz CAQIGTOUOBTJPM-LURJTMIESA-N 0 0 195.222 0.683 10 0 ACAERN CCc1nnsc1CO 83581895 573562527 /nfs/dbraw/zinc/56/25/27/573562527.db2.gz DAQVIBPJZZYEJP-UHFFFAOYSA-N 0 0 144.199 0.593 10 0 ACAERN CCOC(=O)/C=C/[C@@H](OC)[C@H](C)O 393536378 573562549 /nfs/dbraw/zinc/56/25/49/573562549.db2.gz KBYQXIBORFQPHV-LXBADBFVSA-N 0 0 188.223 0.502 10 0 ACAERN CCO[C@H]1C[C@H]1NCc1cnc(N)o1 308622507 573562583 /nfs/dbraw/zinc/56/25/83/573562583.db2.gz XAZCPMYIPAXWHV-SFYZADRCSA-N 0 0 197.238 0.524 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@H]2C[C@H]21 107398864 573562613 /nfs/dbraw/zinc/56/26/13/573562613.db2.gz VPGDITBWGYJPAB-WNJXEPBRSA-N 0 0 155.197 0.444 10 0 ACAERN CCCc1nnsc1C(N)=O 83581851 573562621 /nfs/dbraw/zinc/56/26/21/573562621.db2.gz ZKNFROSMARLZMZ-UHFFFAOYSA-N 0 0 171.225 0.590 10 0 ACAERN O=c1cc(CO)cc2n1CCC2 145188175 573562668 /nfs/dbraw/zinc/56/26/68/573562668.db2.gz URKIKUCSEYXTFP-UHFFFAOYSA-N 0 0 165.192 0.287 10 0 ACAERN O=C([O-])c1coc(C[C@@H]2CC[NH2+]C2)n1 257831507 573562674 /nfs/dbraw/zinc/56/26/74/573562674.db2.gz JKXRTPMHQSLZCT-LURJTMIESA-N 0 0 196.206 0.525 10 0 ACAERN C[NH+](C)CC1(N/C=C\C(=O)[O-])CCC1 393536003 573562677 /nfs/dbraw/zinc/56/26/77/573562677.db2.gz ZKJLFQOEJDRQEC-DAXSKMNVSA-N 0 0 198.266 0.659 10 0 ACAERN CCONCC(F)F 78642967 573562678 /nfs/dbraw/zinc/56/26/78/573562678.db2.gz MSEVFZFATRHGFH-UHFFFAOYSA-N 0 0 125.118 0.793 10 0 ACAERN O=C([O-])c1coc(C[C@H]2CC[NH2+]C2)n1 257831511 573562681 /nfs/dbraw/zinc/56/26/81/573562681.db2.gz JKXRTPMHQSLZCT-ZCFIWIBFSA-N 0 0 196.206 0.525 10 0 ACAERN CO[C@@H](C(C)C)[C@@H](N)c1ncn(C)n1 714714072 573562697 /nfs/dbraw/zinc/56/26/97/573562697.db2.gz WIBGYYODFDKCJQ-SFYZADRCSA-N 0 0 198.270 0.486 10 0 ACAERN CCCc1nnsc1C(=O)NC 83581860 573562744 /nfs/dbraw/zinc/56/27/44/573562744.db2.gz PWSBVKSGXFTYFI-UHFFFAOYSA-N 0 0 185.252 0.850 10 0 ACAERN CC(C)C[C@H]1CN(C)NC(=O)O1 257831368 573562757 /nfs/dbraw/zinc/56/27/57/573562757.db2.gz JOYRGENQQFASKK-ZETCQYMHSA-N 0 0 172.228 0.988 10 0 ACAERN c1cc(CNc2nnns2)c[nH]1 258776608 573563069 /nfs/dbraw/zinc/56/30/69/573563069.db2.gz BHOZPVPYLLPKGX-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN CN(Cc1ccc[nH]1)C(=O)CCCO 258776920 573563088 /nfs/dbraw/zinc/56/30/88/573563088.db2.gz SQBDTZYNOUMAMU-UHFFFAOYSA-N 0 0 196.250 0.746 10 0 ACAERN C[C@H](O)C[C@H](C)[C@](C)(O)C[C@@H](C)O 393535957 573563105 /nfs/dbraw/zinc/56/31/05/573563105.db2.gz DXLZTDNYTYKSLN-AXTSPUMRSA-N 0 0 190.283 0.915 10 0 ACAERN CO[C@@H](C(=O)c1cn(C)nn1)C1CC1 308623109 573563110 /nfs/dbraw/zinc/56/31/10/573563110.db2.gz XPDXFJRNHLHCGM-SECBINFHSA-N 0 0 195.222 0.423 10 0 ACAERN CN(C)Cc1cc(Cl)nc(N)n1 257831553 573563114 /nfs/dbraw/zinc/56/31/14/573563114.db2.gz JSLAAEJDLUXIST-UHFFFAOYSA-N 0 0 186.646 0.774 10 0 ACAERN NC(=O)Nc1ccccc1CNO 258062556 573563128 /nfs/dbraw/zinc/56/31/28/573563128.db2.gz STYITHDVTJVDRV-UHFFFAOYSA-N 0 0 181.195 0.656 10 0 ACAERN CCOC(=O)c1[nH]nc2c1CCCN2 258062494 573563178 /nfs/dbraw/zinc/56/31/78/573563178.db2.gz STGFBGPNCRZGDE-UHFFFAOYSA-N 0 0 195.222 0.945 10 0 ACAERN CC(C)CC1(NN)COC1 258777560 573563452 /nfs/dbraw/zinc/56/34/52/573563452.db2.gz UORFSBXVEOOQTM-UHFFFAOYSA-N 0 0 144.218 0.265 10 0 ACAERN COC(=O)[C@@H]1c2ocnc2CN1C 259614226 573563318 /nfs/dbraw/zinc/56/33/18/573563318.db2.gz FHDBRHKVUMMQSA-LURJTMIESA-N 0 0 182.179 0.334 10 0 ACAERN NCc1nnc(-c2csnn2)o1 83592358 573563344 /nfs/dbraw/zinc/56/33/44/573563344.db2.gz MPSHWFISPGZRCQ-UHFFFAOYSA-N 0 0 183.196 0.047 10 0 ACAERN CCOC(=O)c1nnn2c1NCCC2 259614213 573563355 /nfs/dbraw/zinc/56/33/55/573563355.db2.gz FGTXDAKTBOMGAO-UHFFFAOYSA-N 0 0 196.210 0.270 10 0 ACAERN O=C([O-])[C@]1(CC2CCC2)COCC[NH2+]1 257831716 573563385 /nfs/dbraw/zinc/56/33/85/573563385.db2.gz HRADVNMDFYBPFA-JTQLQIEISA-N 0 0 199.250 0.620 10 0 ACAERN CCN(OC)C(=O)c1cn(C)cn1 393535971 573563421 /nfs/dbraw/zinc/56/34/21/573563421.db2.gz FCUVMUPPKRAWJB-UHFFFAOYSA-N 0 0 183.211 0.444 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1csnn1 83591681 573563518 /nfs/dbraw/zinc/56/35/18/573563518.db2.gz BOKYDTCCOJOHHB-BYPYZUCNSA-N 0 0 199.235 0.245 10 0 ACAERN Cn1ccnc1[C@H](N)c1cnns1 83592882 573563533 /nfs/dbraw/zinc/56/35/33/573563533.db2.gz NCLIRZDRYRTSPM-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H](N)c1nnc(-c2cnns2)o1 83593010 573563814 /nfs/dbraw/zinc/56/38/14/573563814.db2.gz SHGAAJNKEYNKDP-GSVOUGTGSA-N 0 0 197.223 0.608 10 0 ACAERN NCc1nnc(-c2cnns2)o1 83593003 573563833 /nfs/dbraw/zinc/56/38/33/573563833.db2.gz BNEWARKJULCJFM-UHFFFAOYSA-N 0 0 183.196 0.047 10 0 ACAERN Cn1ccnc1[C@@H](N)c1csnn1 83592233 573563872 /nfs/dbraw/zinc/56/38/72/573563872.db2.gz JEEYUFKWMFMBHY-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN Nc1noc(-c2cnns2)n1 83592975 573563938 /nfs/dbraw/zinc/56/39/38/573563938.db2.gz ZVRQUYHQKZUNIW-UHFFFAOYSA-N 0 0 169.169 0.170 10 0 ACAERN COc1ncc(NC[C@@H](C)OC)cn1 308621526 573563890 /nfs/dbraw/zinc/56/38/90/573563890.db2.gz UDJGMJSDUSWWGZ-SSDOTTSWSA-N 0 0 197.238 0.932 10 0 ACAERN CCCN1C(=O)CCN1CCC(C)=O 257831737 573563900 /nfs/dbraw/zinc/56/39/00/573563900.db2.gz HRXYBAVJSGVZLX-UHFFFAOYSA-N 0 0 198.266 0.825 10 0 ACAERN CCC(=O)NC(=O)c1ocnc1C 205900233 573563904 /nfs/dbraw/zinc/56/39/04/573563904.db2.gz XORCNSNSWOLTEP-UHFFFAOYSA-N 0 0 182.179 0.649 10 0 ACAERN NCc1noc(-c2cnns2)n1 83592922 573563908 /nfs/dbraw/zinc/56/39/08/573563908.db2.gz CWGIKROGPOGMHY-UHFFFAOYSA-N 0 0 183.196 0.047 10 0 ACAERN C[C@H]1C[C@@]1(O)c1cn(C)cn1 235619173 573563961 /nfs/dbraw/zinc/56/39/61/573563961.db2.gz KHGBTVOPWGAGPF-XPUUQOCRSA-N 0 0 152.197 0.648 10 0 ACAERN C[C@@]12CCC[C@H]1C(=O)NC2 211914335 573564015 /nfs/dbraw/zinc/56/40/15/573564015.db2.gz IQRJBUIBTZJMAJ-XPUUQOCRSA-N 0 0 139.198 0.923 10 0 ACAERN CCCN(CC(N)=O)CC(=O)C1CC1 308621976 573564016 /nfs/dbraw/zinc/56/40/16/573564016.db2.gz WMQSWLUFHBATNZ-UHFFFAOYSA-N 0 0 198.266 0.163 10 0 ACAERN C[C@H]1C[C@](C)(CO)COC1=O 145236378 573564088 /nfs/dbraw/zinc/56/40/88/573564088.db2.gz NQKFUESYDGXJJJ-POYBYMJQSA-N 0 0 158.197 0.568 10 0 ACAERN Nc1nnc(-c2csnn2)o1 83591572 573564144 /nfs/dbraw/zinc/56/41/44/573564144.db2.gz XACXOUPOXPVERR-UHFFFAOYSA-N 0 0 169.169 0.170 10 0 ACAERN Cc1noc(C)c1Cc1nonc1N 75412890 573564146 /nfs/dbraw/zinc/56/41/46/573564146.db2.gz NKRGTEKUCRFGSY-UHFFFAOYSA-N 0 0 194.194 0.847 10 0 ACAERN C[C@H](O)/C=C/COC=O 238432774 573564153 /nfs/dbraw/zinc/56/41/53/573564153.db2.gz BLYBWJUTGKVDFY-SZKDQXIBSA-N 0 0 130.143 0.096 10 0 ACAERN C[C@@H]([NH+](C)C)C1(C(=O)[O-])CC1 259513901 573564157 /nfs/dbraw/zinc/56/41/57/573564157.db2.gz ZSDQISJISYFQJG-ZCFIWIBFSA-N 0 0 157.213 0.801 10 0 ACAERN S=c1[nH]nc(-c2cnns2)[nH]1 83592763 573564238 /nfs/dbraw/zinc/56/42/38/573564238.db2.gz HSGZHLPCXGSTBY-UHFFFAOYSA-N 0 0 185.237 0.612 10 0 ACAERN C[C@H](N)c1nnc(-c2cnns2)o1 83593008 573564361 /nfs/dbraw/zinc/56/43/61/573564361.db2.gz SHGAAJNKEYNKDP-VKHMYHEASA-N 0 0 197.223 0.608 10 0 ACAERN CC(C)N1CCC(=O)N1C[C@@H](C)O 257831108 573564247 /nfs/dbraw/zinc/56/42/47/573564247.db2.gz JMNIWKGTRTTZCF-MRVPVSSYSA-N 0 0 186.255 0.225 10 0 ACAERN Cn1ccnc1[C@H](O)c1cnns1 83592911 573564290 /nfs/dbraw/zinc/56/42/90/573564290.db2.gz QSSBWWLDSKEQMZ-ZCFIWIBFSA-N 0 0 196.235 0.353 10 0 ACAERN CC[C@H]1CC(=O)OC[C@]1(C)CO 145239364 573564301 /nfs/dbraw/zinc/56/43/01/573564301.db2.gz MQLSJQQMCWNWNC-CBAPKCEASA-N 0 0 172.224 0.958 10 0 ACAERN CC(=O)CCc1ccc[nH]c1=O 145212804 573564335 /nfs/dbraw/zinc/56/43/35/573564335.db2.gz FZMZAEFQNCIBGL-UHFFFAOYSA-N 0 0 165.192 0.897 10 0 ACAERN CC[C@H](O)OC(=O)C(C)C 145235874 573564352 /nfs/dbraw/zinc/56/43/52/573564352.db2.gz QMHGDBMHPSOJAB-ZCFIWIBFSA-N 0 0 146.186 0.914 10 0 ACAERN S=c1[nH]nc(-c2csnn2)[nH]1 83591749 573564408 /nfs/dbraw/zinc/56/44/08/573564408.db2.gz LEZOFHJVMVPAKB-UHFFFAOYSA-N 0 0 185.237 0.612 10 0 ACAERN C[C@H](N)c1nnc(-c2csnn2)o1 83592364 573564437 /nfs/dbraw/zinc/56/44/37/573564437.db2.gz IHNMINAYRGWBRX-VKHMYHEASA-N 0 0 197.223 0.608 10 0 ACAERN C[C@H](O)C[C@H](C)[C@@](C)(O)C[C@H](C)O 393535958 573564527 /nfs/dbraw/zinc/56/45/27/573564527.db2.gz DXLZTDNYTYKSLN-XKNYDFJKSA-N 0 0 190.283 0.915 10 0 ACAERN CCc1nc(-c2csnn2)n[nH]1 83591728 573564569 /nfs/dbraw/zinc/56/45/69/573564569.db2.gz PHBASPFRDWONRF-UHFFFAOYSA-N 0 0 181.224 0.886 10 0 ACAERN C[C@@H]1CCOC(=O)C=C([O-])C1 238432541 573564564 /nfs/dbraw/zinc/56/45/64/573564564.db2.gz SIKAVJQSNAPFAP-ZCFIWIBFSA-N 0 0 156.181 0.919 10 0 ACAERN CC(=O)[C@@H]1OCC[C@@H](C)O1 238432990 573564578 /nfs/dbraw/zinc/56/45/78/573564578.db2.gz KXSKZEFIRUCUNI-IYSWYEEDSA-N 0 0 144.170 0.727 10 0 ACAERN C[C@@H](N)c1nnc(-c2csnn2)o1 83592366 573564585 /nfs/dbraw/zinc/56/45/85/573564585.db2.gz IHNMINAYRGWBRX-GSVOUGTGSA-N 0 0 197.223 0.608 10 0 ACAERN CC[C@H]1CC(=O)OC[C@@]1(C)CO 145238973 573564587 /nfs/dbraw/zinc/56/45/87/573564587.db2.gz MQLSJQQMCWNWNC-IONNQARKSA-N 0 0 172.224 0.958 10 0 ACAERN C[C@@H]([NH3+])Cc1ccc(N)c(C(=O)[O-])c1 238432962 573564610 /nfs/dbraw/zinc/56/46/10/573564610.db2.gz AZXINJTWKPTEGM-ZCFIWIBFSA-N 0 0 194.234 0.857 10 0 ACAERN Cn1ccnc1C(=O)c1cnns1 83592877 573564693 /nfs/dbraw/zinc/56/46/93/573564693.db2.gz FIBVJWQXFWXBLT-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN CC[C@@H]1CC(=O)OC[C@@]1(C)CO 145238748 573564700 /nfs/dbraw/zinc/56/47/00/573564700.db2.gz MQLSJQQMCWNWNC-VXNVDRBHSA-N 0 0 172.224 0.958 10 0 ACAERN CCC[C@@H](CO)ON 257831574 573564741 /nfs/dbraw/zinc/56/47/41/573564741.db2.gz KCHOPHMYEDEESW-YFKPBYRVSA-N 0 0 119.164 0.038 10 0 ACAERN CC(C)N1CC[C@H](O)CC1=O 259513881 573564757 /nfs/dbraw/zinc/56/47/57/573564757.db2.gz UTCCJUWCCZJEGW-ZETCQYMHSA-N 0 0 157.213 0.378 10 0 ACAERN Cc1nc(-c2csnn2)n[nH]1 83591726 573564759 /nfs/dbraw/zinc/56/47/59/573564759.db2.gz OSPAWPWRADYGFX-UHFFFAOYSA-N 0 0 167.197 0.632 10 0 ACAERN C[C@@H]1CC[C@@H](C)C1([NH3+])C(=O)[O-] 107399697 573564788 /nfs/dbraw/zinc/56/47/88/573564788.db2.gz OOSHAYKHDFXHJI-PHDIDXHHSA-N 0 0 157.213 0.835 10 0 ACAERN OC1(c2cnns2)CC1 83593061 573564812 /nfs/dbraw/zinc/56/48/12/573564812.db2.gz BBQRSOQXJYFJBP-UHFFFAOYSA-N 0 0 142.183 0.520 10 0 ACAERN CNCc1noc(-c2csnn2)n1 83592306 573564829 /nfs/dbraw/zinc/56/48/29/573564829.db2.gz JNBFYDBENFEDNQ-UHFFFAOYSA-N 0 0 197.223 0.308 10 0 ACAERN CC(C)[C@H]1C(=O)N[C@@H]1CCO 145239845 573564844 /nfs/dbraw/zinc/56/48/44/573564844.db2.gz QKFABPUOJMTLQR-RNFRBKRXSA-N 0 0 157.213 0.139 10 0 ACAERN Nc1nnc(-c2csnn2)s1 83591696 573564856 /nfs/dbraw/zinc/56/48/56/573564856.db2.gz NQOVVRHQAJXBQT-UHFFFAOYSA-N 0 0 185.237 0.639 10 0 ACAERN CC(C)C[C@@H]1CN(C)NC(=O)O1 257831367 573565227 /nfs/dbraw/zinc/56/52/27/573565227.db2.gz JOYRGENQQFASKK-SSDOTTSWSA-N 0 0 172.228 0.988 10 0 ACAERN C[C@@H]1CCC([O-])=CC(=O)OC1 238432967 573564897 /nfs/dbraw/zinc/56/48/97/573564897.db2.gz AWFGYAIDYZTKND-ZCFIWIBFSA-N 0 0 156.181 0.919 10 0 ACAERN Cc1nc(N)nc2c1NC(=O)[C@H](C)O2 238432798 573564919 /nfs/dbraw/zinc/56/49/19/573564919.db2.gz KBNGOXPQXFHHBQ-BYPYZUCNSA-N 0 0 194.194 0.087 10 0 ACAERN C[C@H](C[C@@H]1CCCS1(=O)=O)ON 259511357 573564922 /nfs/dbraw/zinc/56/49/22/573564922.db2.gz RUUWMAOVIJRPLS-RQJHMYQMSA-N 0 0 193.268 0.233 10 0 ACAERN O=C([O-])[C@@]1(CC2CCC2)COCC[NH2+]1 257831717 573564963 /nfs/dbraw/zinc/56/49/63/573564963.db2.gz HRADVNMDFYBPFA-SNVBAGLBSA-N 0 0 199.250 0.620 10 0 ACAERN C[C@@H]1C[C@@](C)(CO)COC1=O 145235786 573564968 /nfs/dbraw/zinc/56/49/68/573564968.db2.gz NQKFUESYDGXJJJ-SVRRBLITSA-N 0 0 158.197 0.568 10 0 ACAERN C[C@H](O)/C=C/N1CCOC1=O 238433082 573564973 /nfs/dbraw/zinc/56/49/73/573564973.db2.gz ONDGNZWJDVOOBK-SZKDQXIBSA-N 0 0 157.169 0.333 10 0 ACAERN Cn1ccnc1C(=O)c1csnn1 83592226 573565011 /nfs/dbraw/zinc/56/50/11/573565011.db2.gz PSGNFMJDENSSPI-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN NOCC1(CO)CCC1 257831485 573565060 /nfs/dbraw/zinc/56/50/60/573565060.db2.gz JZYOZMUAWCNNDI-UHFFFAOYSA-N 0 0 131.175 0.039 10 0 ACAERN C[C@H]1CC[C@H](C)C1([NH3+])C(=O)[O-] 107399695 573565116 /nfs/dbraw/zinc/56/51/16/573565116.db2.gz OOSHAYKHDFXHJI-WDSKDSINSA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)[C@@H]1N[C@@H](C)COC1(C)C 215532923 573565140 /nfs/dbraw/zinc/56/51/40/573565140.db2.gz GJUYEIZAUNFHBQ-BQBZGAKWSA-N 0 0 187.239 0.315 10 0 ACAERN O=C([O-])C[NH+]1CC2(CCOCC2)C1 86683033 573565243 /nfs/dbraw/zinc/56/52/43/573565243.db2.gz QPFLZMVHQMIDMN-UHFFFAOYSA-N 0 0 185.223 0.183 10 0 ACAERN Nc1nnc(-c2cnns2)s1 83592704 573565153 /nfs/dbraw/zinc/56/51/53/573565153.db2.gz WJJUYBKWUNOYOP-UHFFFAOYSA-N 0 0 185.237 0.639 10 0 ACAERN CCCOC(=O)N1CCC(=O)C1 145464421 573565162 /nfs/dbraw/zinc/56/51/62/573565162.db2.gz VSUJBFREZDZGTI-UHFFFAOYSA-N 0 0 171.196 0.808 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cnns1 83592884 573565213 /nfs/dbraw/zinc/56/52/13/573565213.db2.gz NCLIRZDRYRTSPM-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN CNC(=O)[C@H]1CN(C)c2ccccc21 145202027 573566516 /nfs/dbraw/zinc/56/65/16/573566516.db2.gz IGCFJTMCQHDNCA-VIFPVBQESA-N 0 0 190.246 0.966 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1csnn1 83591683 573566085 /nfs/dbraw/zinc/56/60/85/573566085.db2.gz BOKYDTCCOJOHHB-SCSAIBSYSA-N 0 0 199.235 0.245 10 0 ACAERN CCCNC(=O)SCC[NH3+] 145228257 573566086 /nfs/dbraw/zinc/56/60/86/573566086.db2.gz UDWVGKFASIVKRT-UHFFFAOYSA-N 0 0 162.258 0.798 10 0 ACAERN C[C@H]1COC(CCO)=N1 258064419 573566111 /nfs/dbraw/zinc/56/61/11/573566111.db2.gz SZYHLBRDAOGQKI-YFKPBYRVSA-N 0 0 129.159 0.186 10 0 ACAERN CC1=N[C@H](Cc2c[nH]cn2)C(=O)O1 224333481 573566141 /nfs/dbraw/zinc/56/61/41/573566141.db2.gz BUNZFWGKGBXJOJ-SSDOTTSWSA-N 0 0 179.179 0.296 10 0 ACAERN C[C@H](C[C@H]1CCCS1(=O)=O)ON 259511356 573566188 /nfs/dbraw/zinc/56/61/88/573566188.db2.gz RUUWMAOVIJRPLS-RNFRBKRXSA-N 0 0 193.268 0.233 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1CCC=C[C@@H]1CN 75413939 573566148 /nfs/dbraw/zinc/56/61/48/573566148.db2.gz HFPYXYHOTKCIOB-HTQZYQBOSA-N 0 0 184.239 0.049 10 0 ACAERN C[C@@H]1CCOC(=O)C1=O 238432510 573566153 /nfs/dbraw/zinc/56/61/53/573566153.db2.gz XYGASSBFKVOUOA-SCSAIBSYSA-N 0 0 128.127 0.139 10 0 ACAERN CCN1CCC[C@@H]1[C@@H]1[NH2+][C@@H](C)CO1 258502815 573566195 /nfs/dbraw/zinc/56/61/95/573566195.db2.gz MBXFVYXUVXADPT-IVZWLZJFSA-N 0 0 184.283 0.805 10 0 ACAERN C[C@@H](O)[C@@H]1CC(=O)CS1 238432925 573566222 /nfs/dbraw/zinc/56/62/22/573566222.db2.gz UBFLEQBIYNHDFS-XINAWCOVSA-N 0 0 146.211 0.442 10 0 ACAERN O=C([O-])[C@@]12CCC[N@@H+]1CCC2(F)F 257831375 573566249 /nfs/dbraw/zinc/56/62/49/573566249.db2.gz JJDPFYDESAOWPS-SSDOTTSWSA-N 0 0 191.177 0.945 10 0 ACAERN C[C@@H]1C(=O)NC(=O)N2CCC[C@H]12 224327732 573566255 /nfs/dbraw/zinc/56/62/55/573566255.db2.gz WOLDJWASDRDXRA-NTSWFWBYSA-N 0 0 168.196 0.337 10 0 ACAERN Nc1n[nH]cc1CN1CC2(CCC2)C1 86680614 573566260 /nfs/dbraw/zinc/56/62/60/573566260.db2.gz PJOBTYNQGHOKIY-UHFFFAOYSA-N 0 0 192.266 0.978 10 0 ACAERN COC(=O)[C@H]1COC[C@H]1C 260341993 573566268 /nfs/dbraw/zinc/56/62/68/573566268.db2.gz XWXBPKKPNPDAAB-RITPCOANSA-N 0 0 144.170 0.442 10 0 ACAERN COC(=O)[C@@H]1COC[C@@H]1C 260341950 573566276 /nfs/dbraw/zinc/56/62/76/573566276.db2.gz XWXBPKKPNPDAAB-NTSWFWBYSA-N 0 0 144.170 0.442 10 0 ACAERN Cc1ccc(NC[C@@H](O)CO)o1 258780155 573566280 /nfs/dbraw/zinc/56/62/80/573566280.db2.gz BKTUKDYQEUWWNE-SSDOTTSWSA-N 0 0 171.196 0.353 10 0 ACAERN CN(C)Cc1c[nH]nc1N 86680634 573566285 /nfs/dbraw/zinc/56/62/85/573566285.db2.gz IAGLYITVBNXBAQ-UHFFFAOYSA-N 0 0 140.190 0.054 10 0 ACAERN C[C@@H]1Oc2ccccc2[C@H](O)[C@@H]1[NH3+] 238432650 573566288 /nfs/dbraw/zinc/56/62/88/573566288.db2.gz JSCYOAYIUAOUQS-QUNWWBBNSA-N 0 0 179.219 0.828 10 0 ACAERN CC(C)N1CCC(=O)N1C[C@H](C)O 257831109 573566357 /nfs/dbraw/zinc/56/63/57/573566357.db2.gz JMNIWKGTRTTZCF-QMMMGPOBSA-N 0 0 186.255 0.225 10 0 ACAERN C1CC1C1=N[C@@H]2C[NH2+]C[C@@H]2O1 258062779 573566381 /nfs/dbraw/zinc/56/63/81/573566381.db2.gz SDQYGNILUNCTDU-RQJHMYQMSA-N 0 0 152.197 0.166 10 0 ACAERN COC(=O)c1cnc2n[nH]c(N)c2c1 211909710 573566394 /nfs/dbraw/zinc/56/63/94/573566394.db2.gz JLMLNYIMUVBZFM-UHFFFAOYSA-N 0 0 192.178 0.327 10 0 ACAERN C[C@@]1(C2CCC2)CC(=O)N(CCO)N1 257831310 573566442 /nfs/dbraw/zinc/56/64/42/573566442.db2.gz HMELXNZDFKPIHD-JTQLQIEISA-N 0 0 198.266 0.274 10 0 ACAERN C1CC1C1=N[C@H]2C[NH2+]C[C@@H]2O1 258062759 573566476 /nfs/dbraw/zinc/56/64/76/573566476.db2.gz SDQYGNILUNCTDU-BQBZGAKWSA-N 0 0 152.197 0.166 10 0 ACAERN CC[C@@H](O)OC(=O)C(C)C 145235681 573566477 /nfs/dbraw/zinc/56/64/77/573566477.db2.gz QMHGDBMHPSOJAB-LURJTMIESA-N 0 0 146.186 0.914 10 0 ACAERN C/C=C(\C)C(=O)OC[C@@H](C)O 78917697 573566490 /nfs/dbraw/zinc/56/64/90/573566490.db2.gz BATRKVOYOQIBGL-PTYLAXBQSA-N 0 0 158.197 0.877 10 0 ACAERN CCSC(=O)C[C@]1(C)CC(=O)N1 145206300 573566504 /nfs/dbraw/zinc/56/65/04/573566504.db2.gz KGKMNCCFDRELIW-QMMMGPOBSA-N 0 0 187.264 0.935 10 0 ACAERN O=C1CC[C@@H](CO)N1C/C=C\C1CC1 308623853 573566528 /nfs/dbraw/zinc/56/65/28/573566528.db2.gz INUZLEQKAROZTC-SYBPUXJVSA-N 0 0 195.262 0.936 10 0 ACAERN CC(O)=C1C(=O)OCC[C@H]1C 238432574 573566542 /nfs/dbraw/zinc/56/65/42/573566542.db2.gz CGFWZFUOKPGCOI-VDTYLAMSSA-N 0 0 156.181 0.775 10 0 ACAERN CC1(C)C[NH+](CCC(=O)[O-])C1 86683073 573566566 /nfs/dbraw/zinc/56/65/66/573566566.db2.gz RCQRDDSIRPYXIG-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN Cn1ncc(CN2CC(C)(C)C2)c1N 86680586 573566577 /nfs/dbraw/zinc/56/65/77/573566577.db2.gz LYPGXRHCRBYFIN-UHFFFAOYSA-N 0 0 194.282 0.844 10 0 ACAERN C[C@H]1C[C@@]1(O)c1ccn(C)c(=O)c1 235618997 573566608 /nfs/dbraw/zinc/56/66/08/573566608.db2.gz REWAWNMGGMGQPV-XVKPBYJWSA-N 0 0 179.219 0.613 10 0 ACAERN CC1=N[C@@H](Cc2c[nH]cn2)C(=O)O1 224333536 573566612 /nfs/dbraw/zinc/56/66/12/573566612.db2.gz BUNZFWGKGBXJOJ-ZETCQYMHSA-N 0 0 179.179 0.296 10 0 ACAERN C[C@H]1CC[N@@H+]1CCCC(=O)[O-] 86683164 573566624 /nfs/dbraw/zinc/56/66/24/573566624.db2.gz PDRABUSXEMOHED-ZETCQYMHSA-N 0 0 157.213 0.945 10 0 ACAERN CO[C@@H](C(C)C)[C@H](N)c1ncn(C)n1 714714073 573566627 /nfs/dbraw/zinc/56/66/27/573566627.db2.gz WIBGYYODFDKCJQ-YUMQZZPRSA-N 0 0 198.270 0.486 10 0 ACAERN Cn1ncc(CN2CC3(CC3)C2)c1N 86680580 573566638 /nfs/dbraw/zinc/56/66/38/573566638.db2.gz IFPXFTSXDQHWGC-UHFFFAOYSA-N 0 0 192.266 0.598 10 0 ACAERN C[C@@H](O)CN1CCC(=O)N1C1CCC1 257831325 573566640 /nfs/dbraw/zinc/56/66/40/573566640.db2.gz HMYNWPPGSMCWLU-MRVPVSSYSA-N 0 0 198.266 0.369 10 0 ACAERN COC(=O)[C@H]1N[C@H](C)COC1(C)C 215532969 573566674 /nfs/dbraw/zinc/56/66/74/573566674.db2.gz GJUYEIZAUNFHBQ-RNFRBKRXSA-N 0 0 187.239 0.315 10 0 ACAERN COc1ncc2c(n1)C[C@H](CO)CC2 82387331 573566699 /nfs/dbraw/zinc/56/66/99/573566699.db2.gz IRFCMUBCXHYIOZ-SSDOTTSWSA-N 0 0 194.234 0.582 10 0 ACAERN C[C@H](CO)[N@@H+]1CCCC[C@@H]1C(=O)[O-] 238432997 573566723 /nfs/dbraw/zinc/56/67/23/573566723.db2.gz MVJDNKVNTJWESA-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN C[NH2+][C@](C)(CC(=O)[O-])C1CC1 83611624 573566727 /nfs/dbraw/zinc/56/67/27/573566727.db2.gz QECWVWIPXKCWFO-MRVPVSSYSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H](O)/C=C/C[NH+](C)C 238432751 573566737 /nfs/dbraw/zinc/56/67/37/573566737.db2.gz PFJAJFCEEWPTLO-KPJROHGDSA-N 0 0 129.203 0.485 10 0 ACAERN C[C@@H]1CC[N@@H+]1CCCC(=O)[O-] 86683163 573566781 /nfs/dbraw/zinc/56/67/81/573566781.db2.gz PDRABUSXEMOHED-SSDOTTSWSA-N 0 0 157.213 0.945 10 0 ACAERN Nc1cc(-c2cncnc2)nc(N)n1 236358830 573566783 /nfs/dbraw/zinc/56/67/83/573566783.db2.gz JSWNRVZTMSEOOC-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN COC(=O)[C@@H]1N[C@H](C)COC1(C)C 215532876 573566815 /nfs/dbraw/zinc/56/68/15/573566815.db2.gz GJUYEIZAUNFHBQ-RQJHMYQMSA-N 0 0 187.239 0.315 10 0 ACAERN COC(=O)[C@@]12CCC[C@@H](NCC1)C2=O 257831239 573566895 /nfs/dbraw/zinc/56/68/95/573566895.db2.gz JISHDXYAOWJIFE-XCBNKYQSSA-N 0 0 197.234 0.261 10 0 ACAERN c1cnnc(NCCc2c[nH]cn2)c1 83610714 573566918 /nfs/dbraw/zinc/56/69/18/573566918.db2.gz YCZKDWUTABBDBW-UHFFFAOYSA-N 0 0 189.222 0.854 10 0 ACAERN COC(=O)c1nc(C(C)C)ncc1N 257831219 573567001 /nfs/dbraw/zinc/56/70/01/573567001.db2.gz JIAYVRBTONGBHW-UHFFFAOYSA-N 0 0 195.222 0.969 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])CN2CCC1CC2 83611259 573567038 /nfs/dbraw/zinc/56/70/38/573567038.db2.gz JJEQHJVFSYIVDL-JTQLQIEISA-N 0 0 198.266 0.145 10 0 ACAERN COCC[C@@H]1OC[C@@H](CCO)O1 258777896 573567060 /nfs/dbraw/zinc/56/70/60/573567060.db2.gz PXYLGAFHSTYIBK-HTQZYQBOSA-N 0 0 176.212 0.147 10 0 ACAERN CC1C[NH+](C[C@@H](C)C(=O)[O-])C1 86684693 573574844 /nfs/dbraw/zinc/57/48/44/573574844.db2.gz UECBMUJTUAYWJM-SSDOTTSWSA-N 0 0 157.213 0.659 10 0 ACAERN CCC[C@@H](CC(=O)[O-])[NH2+]C 83611207 573568132 /nfs/dbraw/zinc/56/81/32/573568132.db2.gz DJCWEPYLXYZYNY-LURJTMIESA-N 0 0 145.202 0.849 10 0 ACAERN Cc1ncc(C[NH2+][C@H](C)[C@@H](C)O)cn1 308633396 573567870 /nfs/dbraw/zinc/56/78/70/573567870.db2.gz ZWRTVAFZHAEYBP-HTQZYQBOSA-N 0 0 195.266 0.644 10 0 ACAERN C[C@H](O)/C=C/CSCCO 238432817 573567886 /nfs/dbraw/zinc/56/78/86/573567886.db2.gz WCOLSCUWLKKMNE-AIYRYJHASA-N 0 0 162.254 0.649 10 0 ACAERN COCc1[nH]nc(N)c1Cl 107400848 573567907 /nfs/dbraw/zinc/56/79/07/573567907.db2.gz ZWJBNLHWGLOKDK-UHFFFAOYSA-N 0 0 161.592 0.792 10 0 ACAERN CC[C@H]1N[C@H](C)N(CCCF)C1=O 393537181 573567908 /nfs/dbraw/zinc/56/79/08/573567908.db2.gz IXHLWRSKFTVRGY-JGVFFNPUSA-N 0 0 188.246 0.902 10 0 ACAERN Nc1cccc([C@@H]2NCCC2=O)c1 257832338 573567969 /nfs/dbraw/zinc/56/79/69/573567969.db2.gz KACAAOPEVPTODT-JTQLQIEISA-N 0 0 176.219 0.872 10 0 ACAERN CC(C)S(=O)(=O)C(C)(C)N 259112830 573568008 /nfs/dbraw/zinc/56/80/08/573568008.db2.gz BCDCMNRKTNKTLY-UHFFFAOYSA-N 0 0 165.258 0.504 10 0 ACAERN C[NH2+]C1(CC(=O)[O-])CCOCC1 83611551 573568023 /nfs/dbraw/zinc/56/80/23/573568023.db2.gz GTXFVWORNWTRSX-UHFFFAOYSA-N 0 0 173.212 0.230 10 0 ACAERN C[C@@H]1CC[C@](C)(O)CO1 145490298 573568106 /nfs/dbraw/zinc/56/81/06/573568106.db2.gz QFOHRVNFDXOUNE-RQJHMYQMSA-N 0 0 130.187 0.936 10 0 ACAERN CCC[C@H](CC(=O)[O-])[NH2+]C 83611209 573568071 /nfs/dbraw/zinc/56/80/71/573568071.db2.gz DJCWEPYLXYZYNY-ZCFIWIBFSA-N 0 0 145.202 0.849 10 0 ACAERN Cc1cc(C(N)=O)sn1 145249524 573568080 /nfs/dbraw/zinc/56/80/80/573568080.db2.gz WMDJBACLIQWCIJ-UHFFFAOYSA-N 0 0 142.183 0.550 10 0 ACAERN CCCC1C[NH+](CC(=O)[O-])C1 86683057 573568093 /nfs/dbraw/zinc/56/80/93/573568093.db2.gz DDJIQRHCKINHOJ-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN CN1CC[C@H](c2nncnc2Cl)C1 259113042 573569529 /nfs/dbraw/zinc/56/95/29/573569529.db2.gz IEOGQAJYFGEBNW-LURJTMIESA-N 0 0 198.657 0.944 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1C[NH2+]C1CCOCC1 258780577 573569063 /nfs/dbraw/zinc/56/90/63/573569063.db2.gz BNNAKCWDQKOPFT-APPZFPTMSA-N 0 0 199.250 0.476 10 0 ACAERN C[C@@H](O)[C@@H](O)C[C@@H](O)c1ccccc1 308625822 573569122 /nfs/dbraw/zinc/56/91/22/573569122.db2.gz LECKURJARXGJGW-DVVUODLYSA-N 0 0 196.246 0.852 10 0 ACAERN C/C=C(\C)C(=O)OC[C@H](C)O 78917705 573569134 /nfs/dbraw/zinc/56/91/34/573569134.db2.gz BATRKVOYOQIBGL-KNIZRNDPSA-N 0 0 158.197 0.877 10 0 ACAERN CN1CC[C@@H](c2nncnc2Cl)C1 259113043 573569509 /nfs/dbraw/zinc/56/95/09/573569509.db2.gz IEOGQAJYFGEBNW-ZCFIWIBFSA-N 0 0 198.657 0.944 10 0 ACAERN CC(=O)[C@H](C)C1OCCO1 238433552 573569181 /nfs/dbraw/zinc/56/91/81/573569181.db2.gz BYBABWRELXJFBJ-YFKPBYRVSA-N 0 0 144.170 0.584 10 0 ACAERN CCOC(=O)C(=O)N(C)c1ccc[nH]1 258778388 573569182 /nfs/dbraw/zinc/56/91/82/573569182.db2.gz KNTSBXYCUCPDKD-UHFFFAOYSA-N 0 0 196.206 0.541 10 0 ACAERN Cc1ccccc1[C@@H](O)CN(C)N 257831970 573569191 /nfs/dbraw/zinc/56/91/91/573569191.db2.gz JWROAZUZEGBWKU-JTQLQIEISA-N 0 0 180.251 0.834 10 0 ACAERN CC[C@H](OC)[C@@H]([NH2+]C)C(=O)[O-] 238271355 573569235 /nfs/dbraw/zinc/56/92/35/573569235.db2.gz FIFXZVKECPKECA-NTSWFWBYSA-N 0 0 161.201 0.084 10 0 ACAERN O=C([O-])CC[NH+]1CC2(CC2)C1 86683131 573569243 /nfs/dbraw/zinc/56/92/43/573569243.db2.gz ZOPNUSOJIHJRNF-UHFFFAOYSA-N 0 0 155.197 0.557 10 0 ACAERN O=C([O-])CC[NH+]1CC2(CCC2)C1 86683090 573569259 /nfs/dbraw/zinc/56/92/59/573569259.db2.gz RTSYWLLZCMOPAS-UHFFFAOYSA-N 0 0 169.224 0.947 10 0 ACAERN CNCc1nc(C)c2c(n1)COC2 257831848 573569271 /nfs/dbraw/zinc/56/92/71/573569271.db2.gz JTLVBAAQCOMRPE-UHFFFAOYSA-N 0 0 179.223 0.535 10 0 ACAERN CC1C[NH+](CCCC(=O)[O-])C1 86683154 573569276 /nfs/dbraw/zinc/56/92/76/573569276.db2.gz LECPTRTYODUSEQ-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CN2CCC1CC2 83611257 573569287 /nfs/dbraw/zinc/56/92/87/573569287.db2.gz JJEQHJVFSYIVDL-SNVBAGLBSA-N 0 0 198.266 0.145 10 0 ACAERN COC(=O)C(F)(F)[C@@H]1CCCN1 257831923 573569306 /nfs/dbraw/zinc/56/93/06/573569306.db2.gz JVEZOAPUJJBPJR-YFKPBYRVSA-N 0 0 179.166 0.547 10 0 ACAERN Nc1n[nH]cc1CN1CC2(CC2)C1 86680630 573569315 /nfs/dbraw/zinc/56/93/15/573569315.db2.gz PYEFKIOXUFTZTH-UHFFFAOYSA-N 0 0 178.239 0.588 10 0 ACAERN COC(=O)[C@@]12CCCN1C(=O)CC2 257832314 573569322 /nfs/dbraw/zinc/56/93/22/573569322.db2.gz JYTGBDMMDXIYLK-VIFPVBQESA-N 0 0 183.207 0.314 10 0 ACAERN COC(=O)[C@]12CCCN1C(=O)CC2 257832313 573569334 /nfs/dbraw/zinc/56/93/34/573569334.db2.gz JYTGBDMMDXIYLK-SECBINFHSA-N 0 0 183.207 0.314 10 0 ACAERN C[C@H](O)/C=C/[S@](C)=O 238433530 573569400 /nfs/dbraw/zinc/56/94/00/573569400.db2.gz BGULHYSYHYGRRY-YGGMNBDLSA-N 0 0 134.200 0.259 10 0 ACAERN CC[C@](C)(OC)C(=O)c1cnn(C)n1 308623750 573569430 /nfs/dbraw/zinc/56/94/30/573569430.db2.gz YLUUSJHRIIBMCM-VIFPVBQESA-N 0 0 197.238 0.813 10 0 ACAERN COC(=O)CC1(CON)CCC1 257832022 573569443 /nfs/dbraw/zinc/56/94/43/573569443.db2.gz JXXTWYXOEAQLTM-UHFFFAOYSA-N 0 0 173.212 0.610 10 0 ACAERN [NH3+][C@@H](CNc1ccccc1)CC(=O)[O-] 258782895 573571516 /nfs/dbraw/zinc/57/15/16/573571516.db2.gz ZYEYSMUFPHWESJ-MRVPVSSYSA-N 0 0 194.234 0.901 10 0 ACAERN C[C@H](O)c1cn(C)ccc1=O 238444137 573572660 /nfs/dbraw/zinc/57/26/60/573572660.db2.gz ABIDPCGFAMFYLI-LURJTMIESA-N 0 0 153.181 0.439 10 0 ACAERN CN1C(=Cc2ccco2)C(=O)N=C1N 197414358 573572672 /nfs/dbraw/zinc/57/26/72/573572672.db2.gz SDYNPYIRKMZKMM-ALCCZGGFSA-N 0 0 191.190 0.407 10 0 ACAERN C[C@@H]([NH3+])Cc1ccc(N)cc1C(=O)[O-] 238433204 573570418 /nfs/dbraw/zinc/57/04/18/573570418.db2.gz YLDOMEUVAMPORN-ZCFIWIBFSA-N 0 0 194.234 0.857 10 0 ACAERN CC[C@]1(C)N[C@@H](C(=O)OC)CO1 211920308 573570478 /nfs/dbraw/zinc/57/04/78/573570478.db2.gz ATARDMREMDDVTP-HTRCEHHLSA-N 0 0 173.212 0.274 10 0 ACAERN Cc1ccccc1[C@H](O)CN(C)N 257831972 573570481 /nfs/dbraw/zinc/57/04/81/573570481.db2.gz JWROAZUZEGBWKU-SNVBAGLBSA-N 0 0 180.251 0.834 10 0 ACAERN COC(=O)c1nc(N)cc(Cl)n1 257831874 573570486 /nfs/dbraw/zinc/57/04/86/573570486.db2.gz JOJUSJUMORAJNN-UHFFFAOYSA-N 0 0 187.586 0.499 10 0 ACAERN C[NH2+][C@@](C)(CC(=O)[O-])C1CC1 83611626 573570495 /nfs/dbraw/zinc/57/04/95/573570495.db2.gz QECWVWIPXKCWFO-QMMMGPOBSA-N 0 0 157.213 0.849 10 0 ACAERN O=C([O-])C1([NH+]2CC3(CC3)C2)CC1 86686223 573572680 /nfs/dbraw/zinc/57/26/80/573572680.db2.gz DFIVWQKZXCSOAG-UHFFFAOYSA-N 0 0 167.208 0.699 10 0 ACAERN COC(=O)c1cc2cn[nH]c2cc1N 258064366 573570557 /nfs/dbraw/zinc/57/05/57/573570557.db2.gz SZONNGMWUFQRPJ-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN CC(=O)[C@H](C)C1OCCCO1 238433537 573570584 /nfs/dbraw/zinc/57/05/84/573570584.db2.gz MNJXWIQWPOONSX-LURJTMIESA-N 0 0 158.197 0.975 10 0 ACAERN C[C@@H]1CCc2c([nH][nH]c2=O)C1 238444452 573570606 /nfs/dbraw/zinc/57/06/06/573570606.db2.gz JWSZVFXZUZSLCB-RITPCOANSA-N 0 0 152.197 0.908 10 0 ACAERN CN(C)Cc1nc2ccccn2n1 258409141 573570636 /nfs/dbraw/zinc/57/06/36/573570636.db2.gz BWDDCMHTQNJAPM-UHFFFAOYSA-N 0 0 176.223 0.791 10 0 ACAERN Cc1ccc(NC[C@H](O)CO)o1 258780159 573570642 /nfs/dbraw/zinc/57/06/42/573570642.db2.gz BKTUKDYQEUWWNE-ZETCQYMHSA-N 0 0 171.196 0.353 10 0 ACAERN c1cc(NCCc2c[nH]cn2)ncn1 83610788 573570682 /nfs/dbraw/zinc/57/06/82/573570682.db2.gz ORAJQZOTQPJJKJ-UHFFFAOYSA-N 0 0 189.222 0.854 10 0 ACAERN Nc1ccc(O)cc1C(=O)NC1CC1 236355235 573570695 /nfs/dbraw/zinc/57/06/95/573570695.db2.gz LGZVRLHDFHTVFE-UHFFFAOYSA-N 0 0 192.218 0.867 10 0 ACAERN C[NH2+]C(C)(C)CC(=O)[O-] 83611439 573570702 /nfs/dbraw/zinc/57/07/02/573570702.db2.gz DATUYMNWNNZRBD-UHFFFAOYSA-N 0 0 131.175 0.459 10 0 ACAERN CC(=O)[C@H]1OCC[C@@H](C)O1 238433558 573572691 /nfs/dbraw/zinc/57/26/91/573572691.db2.gz KXSKZEFIRUCUNI-VDTYLAMSSA-N 0 0 144.170 0.727 10 0 ACAERN CC[C@H]1CN(CC(C)=O)C(=O)N1 259514031 573570733 /nfs/dbraw/zinc/57/07/33/573570733.db2.gz RCTGDXKLBBDFKZ-ZETCQYMHSA-N 0 0 170.212 0.379 10 0 ACAERN CC(=O)O[C@H](C)/C=C/[C@H](C)O 238433174 573570737 /nfs/dbraw/zinc/57/07/37/573570737.db2.gz PJURXQBASVFKJG-LYNIJRAASA-N 0 0 158.197 0.875 10 0 ACAERN CC[C@@H]1N[C@@H](C)N(CCCF)C1=O 393537184 573570749 /nfs/dbraw/zinc/57/07/49/573570749.db2.gz IXHLWRSKFTVRGY-SFYZADRCSA-N 0 0 188.246 0.902 10 0 ACAERN CC1(C)CCN(CCO)C(=O)O1 257831968 573570754 /nfs/dbraw/zinc/57/07/54/573570754.db2.gz JWQDGXARJSOGCK-UHFFFAOYSA-N 0 0 173.212 0.600 10 0 ACAERN CC1C[NH+]([C@H](C)CC(=O)[O-])C1 86683649 573570813 /nfs/dbraw/zinc/57/08/13/573570813.db2.gz XFHBGHDEZMWCKY-SSDOTTSWSA-N 0 0 157.213 0.801 10 0 ACAERN COc1cc(=O)c(C)c[nH]c1=O 238444010 573570844 /nfs/dbraw/zinc/57/08/44/573570844.db2.gz DJAWGDFKUCUYAP-UHFFFAOYSA-N 0 0 167.164 0.052 10 0 ACAERN N[C@@H](c1ccccc1F)[C@@H]([NH3+])C(=O)[O-] 259113218 573570845 /nfs/dbraw/zinc/57/08/45/573570845.db2.gz ACQJVSCQYIVOQE-JGVFFNPUSA-N 0 0 198.197 0.237 10 0 ACAERN CC[C@@](C)(CC(=O)[O-])[NH2+]C 83611699 573570853 /nfs/dbraw/zinc/57/08/53/573570853.db2.gz CNPLBOYSLAGSGV-ZETCQYMHSA-N 0 0 145.202 0.849 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])CCO[C@H](C)C1 83611471 573570864 /nfs/dbraw/zinc/57/08/64/573570864.db2.gz HEDUYTDOVVJLAX-APPZFPTMSA-N 0 0 187.239 0.618 10 0 ACAERN C[NH+](C)[C@@H]1C=C[C@@H](C(=O)[O-])C1 86687186 573570881 /nfs/dbraw/zinc/57/08/81/573570881.db2.gz YJHXVDBUNBTKQP-RNFRBKRXSA-N 0 0 155.197 0.577 10 0 ACAERN CC(C)[NH2+][C@H]1COC[C@]1(C)C(=O)[O-] 86686907 573570890 /nfs/dbraw/zinc/57/08/90/573570890.db2.gz TZAKZRPQURUENO-CBAPKCEASA-N 0 0 187.239 0.474 10 0 ACAERN O=C([O-])[C@H]1COC[C@H]1[NH+]1CCCCC1 86686804 573570904 /nfs/dbraw/zinc/57/09/04/573570904.db2.gz PEMWHJNOOWHNOS-DTWKUNHWSA-N 0 0 199.250 0.572 10 0 ACAERN Nc1nc2c(o1)C[C@@H](O)CC2 211920367 573570905 /nfs/dbraw/zinc/57/09/05/573570905.db2.gz XBNYUBRCZXBBFH-BYPYZUCNSA-N 0 0 154.169 0.106 10 0 ACAERN C[NH+](C)[C@H]1CC[C@@H](C(=O)[O-])C1 86686530 573570914 /nfs/dbraw/zinc/57/09/14/573570914.db2.gz ZCZVRQGVVGUGAY-RQJHMYQMSA-N 0 0 157.213 0.801 10 0 ACAERN CCC1C[NH+]([C@]2(C(=O)[O-])CCOC2)C1 86685787 573570919 /nfs/dbraw/zinc/57/09/19/573570919.db2.gz YUUJLXVLWUMQJZ-SNVBAGLBSA-N 0 0 199.250 0.572 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])CCCOCC1 83611672 573570924 /nfs/dbraw/zinc/57/09/24/573570924.db2.gz ACKCRUIJIZKWDB-VIFPVBQESA-N 0 0 187.239 0.620 10 0 ACAERN CC1C[NH+]([C@@H](C)CC(=O)[O-])C1 86683647 573570946 /nfs/dbraw/zinc/57/09/46/573570946.db2.gz XFHBGHDEZMWCKY-ZETCQYMHSA-N 0 0 157.213 0.801 10 0 ACAERN CN[C@@H](C)c1nnc2c(n1)CCC2 257832012 573570955 /nfs/dbraw/zinc/57/09/55/573570955.db2.gz JXMUICXTHAGGRV-LURJTMIESA-N 0 0 178.239 0.641 10 0 ACAERN COc1ccc(N)c([C@H](O)CCO)c1 257832481 573572719 /nfs/dbraw/zinc/57/27/19/573572719.db2.gz JUXVAWOAHZDDIP-SNVBAGLBSA-N 0 0 197.234 0.693 10 0 ACAERN O=C([O-])[C@@H](O)C[NH+]1CC2(CCCC2)C1 86686667 573570993 /nfs/dbraw/zinc/57/09/93/573570993.db2.gz PBJGXOLQKDKSEY-QMMMGPOBSA-N 0 0 199.250 0.308 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCO[C@H](C)C1 83611475 573571001 /nfs/dbraw/zinc/57/10/01/573571001.db2.gz HEDUYTDOVVJLAX-VXNVDRBHSA-N 0 0 187.239 0.618 10 0 ACAERN O=C([O-])[C@]1([NH+]2CC3(CC3)C2)CCOC1 86685812 573571038 /nfs/dbraw/zinc/57/10/38/573571038.db2.gz BRSZHTPRBLAKRS-JTQLQIEISA-N 0 0 197.234 0.326 10 0 ACAERN CN[C@H](C)c1nc(OC)cc(OC)n1 257831898 573571095 /nfs/dbraw/zinc/57/10/95/573571095.db2.gz JOWRSENDTXVSOT-ZCFIWIBFSA-N 0 0 197.238 0.774 10 0 ACAERN O=C([O-])[C@H]1COC[C@H]1[NH+]1CC2(CC2)C1 86686865 573571098 /nfs/dbraw/zinc/57/10/98/573571098.db2.gz YHVSCNVAMDHTIT-JGVFFNPUSA-N 0 0 197.234 0.182 10 0 ACAERN COC(=O)[C@H]1CCC(=O)N[C@H]1C(C)C 215536019 573571113 /nfs/dbraw/zinc/57/11/13/573571113.db2.gz WQXQNRLGZAFMCG-CBAPKCEASA-N 0 0 199.250 0.710 10 0 ACAERN C[C@](O)(C[NH+]1CC2(CCC2)C1)C(=O)[O-] 86686717 573571130 /nfs/dbraw/zinc/57/11/30/573571130.db2.gz XRDXALQSKKWBHB-VIFPVBQESA-N 0 0 199.250 0.308 10 0 ACAERN CCc1cn(C)c(CC(=O)OC)n1 259514307 573571147 /nfs/dbraw/zinc/57/11/47/573571147.db2.gz RNADIPNNGIWJPQ-UHFFFAOYSA-N 0 0 182.223 0.698 10 0 ACAERN C[C@H](O)/C=C/[S@@](C)=O 238433516 573571191 /nfs/dbraw/zinc/57/11/91/573571191.db2.gz BGULHYSYHYGRRY-ZGYNYDLQSA-N 0 0 134.200 0.259 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCc2cocc21 107403215 573571194 /nfs/dbraw/zinc/57/11/94/573571194.db2.gz BOWYAPHSORUNRQ-QMMMGPOBSA-N 0 0 167.164 0.464 10 0 ACAERN C[NH+](C)[C@H]1COC[C@]1(C)C(=O)[O-] 86686961 573571220 /nfs/dbraw/zinc/57/12/20/573571220.db2.gz KTDNGZUWHDBVQW-XPUUQOCRSA-N 0 0 173.212 0.038 10 0 ACAERN O=c1c2c([n-]n1C1CC1)CC[NH2+]C2 257831974 573571235 /nfs/dbraw/zinc/57/12/35/573571235.db2.gz JWRSKZULZBKGQA-UHFFFAOYSA-N 0 0 179.223 0.569 10 0 ACAERN NO[C@H]1CCCSC1 257832058 573571245 /nfs/dbraw/zinc/57/12/45/573571245.db2.gz KIMOYVJLQLQAOK-YFKPBYRVSA-N 0 0 133.216 0.772 10 0 ACAERN CC[C@@H](C(=O)[O-])[NH+]1CC2(CC2)C1 86683802 573571248 /nfs/dbraw/zinc/57/12/48/573571248.db2.gz FIHQKVGVJRZREV-ZETCQYMHSA-N 0 0 169.224 0.945 10 0 ACAERN COc1cc(=O)c(CO)c(C)o1 238444192 573571249 /nfs/dbraw/zinc/57/12/49/573571249.db2.gz UJWRCOSNCMLSNZ-UHFFFAOYSA-N 0 0 170.164 0.449 10 0 ACAERN CC1C[NH+](C2(C(=O)[O-])CC2)C1 86686207 573571291 /nfs/dbraw/zinc/57/12/91/573571291.db2.gz PDQPEKUUKSPLCJ-UHFFFAOYSA-N 0 0 155.197 0.555 10 0 ACAERN O=C([O-])[C@@]1([NH+]2CC3(CC3)C2)CCOC1 86685810 573572737 /nfs/dbraw/zinc/57/27/37/573572737.db2.gz BRSZHTPRBLAKRS-SNVBAGLBSA-N 0 0 197.234 0.326 10 0 ACAERN NC(=O)[C@@H](N)c1ccc2[nH]cnc2c1 259113709 573571312 /nfs/dbraw/zinc/57/13/12/573571312.db2.gz RGJDWZPPDVGLSL-QMMMGPOBSA-N 0 0 190.206 0.048 10 0 ACAERN CC1C[NH+](C[C@H](C)C(=O)[O-])C1 86684695 573571319 /nfs/dbraw/zinc/57/13/19/573571319.db2.gz UECBMUJTUAYWJM-ZETCQYMHSA-N 0 0 157.213 0.659 10 0 ACAERN COC(=O)[C@@]1(C2CC2)COCCCN1 257832297 573571338 /nfs/dbraw/zinc/57/13/38/573571338.db2.gz HWLHXPBKDROOLW-JTQLQIEISA-N 0 0 199.250 0.318 10 0 ACAERN CCC1C[NH+]([C@@]2(C(=O)[O-])CCOC2)C1 86685789 573571339 /nfs/dbraw/zinc/57/13/39/573571339.db2.gz YUUJLXVLWUMQJZ-JTQLQIEISA-N 0 0 199.250 0.572 10 0 ACAERN COc1cc(=O)c(CO)co1 238444271 573571346 /nfs/dbraw/zinc/57/13/46/573571346.db2.gz GLONQAWICDQMED-UHFFFAOYSA-N 0 0 156.137 0.141 10 0 ACAERN CCC1C[NH+](C2(C(=O)[O-])CC2)C1 86686213 573571420 /nfs/dbraw/zinc/57/14/20/573571420.db2.gz MICODQKRNFXVBV-UHFFFAOYSA-N 0 0 169.224 0.945 10 0 ACAERN NO[C@@H]1CCCSC1 257832057 573571517 /nfs/dbraw/zinc/57/15/17/573571517.db2.gz KIMOYVJLQLQAOK-RXMQYKEDSA-N 0 0 133.216 0.772 10 0 ACAERN COC(=O)[C@H]1CCC(=O)N[C@@H]1C(C)C 215535975 573571432 /nfs/dbraw/zinc/57/14/32/573571432.db2.gz WQXQNRLGZAFMCG-IONNQARKSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)C(F)(F)[C@H]1CCCN1 257831921 573571439 /nfs/dbraw/zinc/57/14/39/573571439.db2.gz JVEZOAPUJJBPJR-RXMQYKEDSA-N 0 0 179.166 0.547 10 0 ACAERN C[C@@H](O)[C@@H]1CCC1=O 238433437 573571444 /nfs/dbraw/zinc/57/14/44/573571444.db2.gz RSRUGMGSMVNGTQ-UHNVWZDZSA-N 0 0 114.144 0.346 10 0 ACAERN Cn1nc(N)cc1C(=O)OCC1CC1 308634565 573571453 /nfs/dbraw/zinc/57/14/53/573571453.db2.gz BYIZLEJZAIJXMJ-UHFFFAOYSA-N 0 0 195.222 0.569 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCc2c[nH]cc21 107402772 573571461 /nfs/dbraw/zinc/57/14/61/573571461.db2.gz DCAXGZPPMSBPMN-QMMMGPOBSA-N 0 0 166.180 0.200 10 0 ACAERN COc1cccc2c(=O)[nH]n(C)c12 257832016 573571474 /nfs/dbraw/zinc/57/14/74/573571474.db2.gz JXOZTERRZTVPJP-UHFFFAOYSA-N 0 0 178.191 0.875 10 0 ACAERN CC(C)[NH2+][C@H]1COC[C@H]1C(=O)[O-] 86686773 573571490 /nfs/dbraw/zinc/57/14/90/573571490.db2.gz BMUVEHJEXAISSV-RQJHMYQMSA-N 0 0 173.212 0.084 10 0 ACAERN COC(=O)[C@@H]1CC[C@]2(CNC(=O)C2)C1 215535778 573571500 /nfs/dbraw/zinc/57/15/00/573571500.db2.gz YXIQUPAHRZXQBJ-XCBNKYQSSA-N 0 0 197.234 0.466 10 0 ACAERN Nc1nnnn1CC1(C2CC2)CC1 236365949 573571525 /nfs/dbraw/zinc/57/15/25/573571525.db2.gz HNKAWPXTAMLELL-UHFFFAOYSA-N 0 0 179.227 0.446 10 0 ACAERN C[C@H]1C(=O)CCC[S@]1=O 238433505 573571529 /nfs/dbraw/zinc/57/15/29/573571529.db2.gz SKLRPTJSPKEQRY-SSDLBLMSSA-N 0 0 146.211 0.487 10 0 ACAERN CC1(C)C[NH+]([C@@H]2COC[C@H]2C(=O)[O-])C1 86686764 573571545 /nfs/dbraw/zinc/57/15/45/573571545.db2.gz OPSGGVDUMKKVBW-HTQZYQBOSA-N 0 0 199.250 0.428 10 0 ACAERN COC(=O)[C@H]1CCC[C@@]12CNC(=O)C2 215539209 573571575 /nfs/dbraw/zinc/57/15/75/573571575.db2.gz AJKINRYJYCGWCG-GMSGAONNSA-N 0 0 197.234 0.466 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C 86683771 573571579 /nfs/dbraw/zinc/57/15/79/573571579.db2.gz GVOMPIKLXWVQKR-BQBZGAKWSA-N 0 0 157.213 0.944 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]([NH+]2CCOCC2)C1 86686563 573571585 /nfs/dbraw/zinc/57/15/85/573571585.db2.gz VHKBJFPSBBCZLS-RKDXNWHRSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@H]1CC[N@@H+]1[C@H](C(=O)[O-])C1CC1 86684762 573572747 /nfs/dbraw/zinc/57/27/47/573572747.db2.gz GMFSABXONUBDMR-XPUUQOCRSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@H]1CC[N@H+]1C[C@@H](C)C(=O)[O-] 86684705 573571645 /nfs/dbraw/zinc/57/16/45/573571645.db2.gz OWICIQOHLWTTLA-RQJHMYQMSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@@H]1CCC(=O)C[S@]1=O 238433727 573571653 /nfs/dbraw/zinc/57/16/53/573571653.db2.gz JRHWDUNITWTKSC-MLUIRONXSA-N 0 0 146.211 0.487 10 0 ACAERN C[C@H]1C2=C(CC[C@@H]1O)COC2=O 238444145 573571669 /nfs/dbraw/zinc/57/16/69/573571669.db2.gz PCLYKZXSSBCCKY-VDTYLAMSSA-N 0 0 168.192 0.631 10 0 ACAERN CCC(CC)CNC(=O)C(=O)OC 130510302 573571682 /nfs/dbraw/zinc/57/16/82/573571682.db2.gz TXHVCUBCDHTITD-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN CC1C[NH+]([C@@H]2C=C[C@@H](C(=O)[O-])C2)C1 86687122 573571690 /nfs/dbraw/zinc/57/16/90/573571690.db2.gz RFKJREOHCHQWAV-RKDXNWHRSA-N 0 0 181.235 0.967 10 0 ACAERN c1nc([C@@H]2CSCCN2)no1 257831822 573571693 /nfs/dbraw/zinc/57/16/93/573571693.db2.gz JSOSNRFABXFKGT-YFKPBYRVSA-N 0 0 171.225 0.447 10 0 ACAERN COC(=O)C(=O)NCc1occc1C 393667031 573571704 /nfs/dbraw/zinc/57/17/04/573571704.db2.gz CZYOVVXIYUVVKW-UHFFFAOYSA-N 0 0 197.190 0.377 10 0 ACAERN C[C@H](O)c1c[nH]c(=O)cn1 238444326 573571713 /nfs/dbraw/zinc/57/17/13/573571713.db2.gz LKRFTEVOOAPMJP-BYPYZUCNSA-N 0 0 140.142 0.236 10 0 ACAERN Cc1ccc2c(c1)C(=O)N(N)CC2 75422755 573571724 /nfs/dbraw/zinc/57/17/24/573571724.db2.gz MVIVLPJJHCQCCS-UHFFFAOYSA-N 0 0 176.219 0.867 10 0 ACAERN C[C@H](C(Cl)Cl)[C@H]([NH3+])C(=O)[O-] 145784183 573571744 /nfs/dbraw/zinc/57/17/44/573571744.db2.gz NBYAIINJLJGIEN-HRFVKAFMSA-N 0 0 186.038 0.838 10 0 ACAERN CN[C@@H](C)c1nc(OC)cc(OC)n1 257831896 573571769 /nfs/dbraw/zinc/57/17/69/573571769.db2.gz JOWRSENDTXVSOT-LURJTMIESA-N 0 0 197.238 0.774 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]([NH+]2CCOCC2)C1 86686565 573571773 /nfs/dbraw/zinc/57/17/73/573571773.db2.gz VHKBJFPSBBCZLS-IUCAKERBSA-N 0 0 199.250 0.572 10 0 ACAERN C[NH+](C)[C@@H]1C=C[C@H](C(=O)[O-])C1 86687190 573572762 /nfs/dbraw/zinc/57/27/62/573572762.db2.gz YJHXVDBUNBTKQP-NKWVEPMBSA-N 0 0 155.197 0.577 10 0 ACAERN N[C@@H](c1ccccc1F)[C@H]([NH3+])C(=O)[O-] 259113222 573572763 /nfs/dbraw/zinc/57/27/63/573572763.db2.gz ACQJVSCQYIVOQE-YUMQZZPRSA-N 0 0 198.197 0.237 10 0 ACAERN C[C@@H]1CCO[C@H](O)[C@@H]1C 238433707 573571797 /nfs/dbraw/zinc/57/17/97/573571797.db2.gz KYCCWALNAPZRNO-QYNIQEEDSA-N 0 0 130.187 0.997 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]([NH+]2CCOCC2)C1 86686561 573571818 /nfs/dbraw/zinc/57/18/18/573571818.db2.gz VHKBJFPSBBCZLS-BDAKNGLRSA-N 0 0 199.250 0.572 10 0 ACAERN CCC1C[NH+]([C@H]2COC[C@@H]2C(=O)[O-])C1 86686820 573571833 /nfs/dbraw/zinc/57/18/33/573571833.db2.gz GOWJOHNIWJCPDE-IUCAKERBSA-N 0 0 199.250 0.428 10 0 ACAERN C[C@@H]1[C@@H](O)CCCC12OCCO2 238444176 573571882 /nfs/dbraw/zinc/57/18/82/573571882.db2.gz NAPAUJLPNDZSCF-SFYZADRCSA-N 0 0 172.224 0.910 10 0 ACAERN COC(=O)[C@]1(C2CC2)COCCCN1 257832298 573571899 /nfs/dbraw/zinc/57/18/99/573571899.db2.gz HWLHXPBKDROOLW-SNVBAGLBSA-N 0 0 199.250 0.318 10 0 ACAERN C[NH+](C)[C@@H]1COC[C@]1(C)C(=O)[O-] 86686963 573571914 /nfs/dbraw/zinc/57/19/14/573571914.db2.gz KTDNGZUWHDBVQW-SVRRBLITSA-N 0 0 173.212 0.038 10 0 ACAERN CC1C[NH+]([C@@H]2COC[C@@]2(C)C(=O)[O-])C1 86686917 573574703 /nfs/dbraw/zinc/57/47/03/573574703.db2.gz DKWICHYRUZVNFW-PSASIEDQSA-N 0 0 199.250 0.428 10 0 ACAERN COC(=O)[C@]12CCC[C@H]1NC(=O)CC2 215539412 573571923 /nfs/dbraw/zinc/57/19/23/573571923.db2.gz HXPBOHUOLAFZFR-XCBNKYQSSA-N 0 0 197.234 0.608 10 0 ACAERN CC[C@@H]1CN(CC(C)=O)C(=O)N1 259514027 573571936 /nfs/dbraw/zinc/57/19/36/573571936.db2.gz RCTGDXKLBBDFKZ-SSDOTTSWSA-N 0 0 170.212 0.379 10 0 ACAERN Cc1ncc([C@H](C)O)c(C=O)c1O 238444204 573571945 /nfs/dbraw/zinc/57/19/45/573571945.db2.gz JZTQHFPUAAUJOZ-LURJTMIESA-N 0 0 181.191 0.961 10 0 ACAERN CCC1C[NH+]([C@H](C)C(=O)[O-])C1 86683429 573571989 /nfs/dbraw/zinc/57/19/89/573571989.db2.gz DILJIQYPFMCNQV-ZCFIWIBFSA-N 0 0 157.213 0.801 10 0 ACAERN CCC[C@@H](CC(=O)OC)ON 257832606 573572777 /nfs/dbraw/zinc/57/27/77/573572777.db2.gz ACADNIVWMQGKLM-LURJTMIESA-N 0 0 161.201 0.609 10 0 ACAERN C[C@H](O)/C=C/[C@@H]1C[C@@H]2C(=O)C[C@@H]2[C@@H]1O 238433271 573572026 /nfs/dbraw/zinc/57/20/26/573572026.db2.gz QKAPYJWQQXVMOT-ZSPREKQTSA-N 0 0 196.246 0.509 10 0 ACAERN O=C([O-])[C@H](CO)[NH+]1CC2(CCCC2)C1 86686604 573572053 /nfs/dbraw/zinc/57/20/53/573572053.db2.gz OUKRWJIYEXQUEW-QMMMGPOBSA-N 0 0 199.250 0.308 10 0 ACAERN C[C@@H]1CCO[C@@H](O)[C@@H]1C 238433178 573572779 /nfs/dbraw/zinc/57/27/79/573572779.db2.gz KYCCWALNAPZRNO-FSDSQADBSA-N 0 0 130.187 0.997 10 0 ACAERN CCSCCNc1ccc(N)nn1 393537895 573572063 /nfs/dbraw/zinc/57/20/63/573572063.db2.gz KWNHBYLHBQARMO-UHFFFAOYSA-N 0 0 198.295 0.476 10 0 ACAERN N[C@H](c1ccccc1F)[C@H]([NH3+])C(=O)[O-] 259113219 573572100 /nfs/dbraw/zinc/57/21/00/573572100.db2.gz ACQJVSCQYIVOQE-SFYZADRCSA-N 0 0 198.197 0.237 10 0 ACAERN COc1ncccc1[C@@H]1CNC(=O)C1 238433729 573572104 /nfs/dbraw/zinc/57/21/04/573572104.db2.gz ZQVQIZBASAERCD-ZETCQYMHSA-N 0 0 192.218 0.694 10 0 ACAERN COC(=O)c1cncn1[C@H](C)CO 259515128 573572136 /nfs/dbraw/zinc/57/21/36/573572136.db2.gz CKPWQNDDJVZMTM-ZCFIWIBFSA-N 0 0 184.195 0.223 10 0 ACAERN Cc1cnc2[nH]c(N)nc2c1 75422848 573572155 /nfs/dbraw/zinc/57/21/55/573572155.db2.gz UTLIGSRYJVNNOO-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN C[C@H]1CC[N@@H+]1C1(C(=O)[O-])CC1 86686215 573572159 /nfs/dbraw/zinc/57/21/59/573572159.db2.gz QAYFYIAPNZKMGY-LURJTMIESA-N 0 0 155.197 0.698 10 0 ACAERN C[C@H](C[N@@H+]1CC[C@H]1C)C(=O)[O-] 86684703 573572784 /nfs/dbraw/zinc/57/27/84/573572784.db2.gz OWICIQOHLWTTLA-RNFRBKRXSA-N 0 0 157.213 0.801 10 0 ACAERN COc1ccc([C@H](CO)ON)cc1 257832027 573572172 /nfs/dbraw/zinc/57/21/72/573572172.db2.gz JYFVENIXLSBFHJ-VIFPVBQESA-N 0 0 183.207 0.619 10 0 ACAERN O=Cc1cnnn1-c1cccc(O)c1 75422595 573572177 /nfs/dbraw/zinc/57/21/77/573572177.db2.gz HPHLIMWOZFOJBD-UHFFFAOYSA-N 0 0 189.174 0.785 10 0 ACAERN C[C@H](C[NH+]1CC2(CC2)C1)C(=O)[O-] 86684722 573572191 /nfs/dbraw/zinc/57/21/91/573572191.db2.gz JGHQQPWFPWMYBN-SSDOTTSWSA-N 0 0 169.224 0.803 10 0 ACAERN C[C@H]1C(=O)CCC[S@@]1=O 238433490 573572199 /nfs/dbraw/zinc/57/21/99/573572199.db2.gz SKLRPTJSPKEQRY-CDUCUWFYSA-N 0 0 146.211 0.487 10 0 ACAERN C[C@H]1C[C@H](O)N=C2SCCN21 238444078 573572226 /nfs/dbraw/zinc/57/22/26/573572226.db2.gz NMOPEJJCSLZKLO-WDSKDSINSA-N 0 0 172.253 0.502 10 0 ACAERN CCC1C[NH+]([C@@H]2COC[C@H]2C(=O)[O-])C1 86686821 573572241 /nfs/dbraw/zinc/57/22/41/573572241.db2.gz GOWJOHNIWJCPDE-RKDXNWHRSA-N 0 0 199.250 0.428 10 0 ACAERN CC(C)[NH2+][C@@H]1COC[C@@]1(C)C(=O)[O-] 86686902 573572255 /nfs/dbraw/zinc/57/22/55/573572255.db2.gz TZAKZRPQURUENO-VXNVDRBHSA-N 0 0 187.239 0.474 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCc2ccoc21 107403213 573572313 /nfs/dbraw/zinc/57/23/13/573572313.db2.gz BMBCAFMGNCXSNJ-QMMMGPOBSA-N 0 0 167.164 0.464 10 0 ACAERN CC(C)[NH2+][C@@H]1COC[C@H]1C(=O)[O-] 86686771 573572330 /nfs/dbraw/zinc/57/23/30/573572330.db2.gz BMUVEHJEXAISSV-RNFRBKRXSA-N 0 0 173.212 0.084 10 0 ACAERN C[C@@H](C(Cl)Cl)[C@H]([NH3+])C(=O)[O-] 145783956 573572372 /nfs/dbraw/zinc/57/23/72/573572372.db2.gz NBYAIINJLJGIEN-GBXIJSLDSA-N 0 0 186.038 0.838 10 0 ACAERN COC(=O)[C@@]12CCC[C@H]1NC(=O)CC2 215539373 573572375 /nfs/dbraw/zinc/57/23/75/573572375.db2.gz HXPBOHUOLAFZFR-GMSGAONNSA-N 0 0 197.234 0.608 10 0 ACAERN CC[C@H](C(=O)[O-])[NH+]1CC2(CC2)C1 86683805 573572396 /nfs/dbraw/zinc/57/23/96/573572396.db2.gz FIHQKVGVJRZREV-SSDOTTSWSA-N 0 0 169.224 0.945 10 0 ACAERN COc1cc(=O)c(C)c(OC)o1 238443988 573572406 /nfs/dbraw/zinc/57/24/06/573572406.db2.gz VYYHTZUTFHMBDP-UHFFFAOYSA-N 0 0 170.164 0.965 10 0 ACAERN CNC1=NC(=O)CN1c1ccccc1 59840969 573572437 /nfs/dbraw/zinc/57/24/37/573572437.db2.gz OVCWUELOGSGANE-UHFFFAOYSA-N 0 0 189.218 0.609 10 0 ACAERN CC1(C)C[NH+](C[C@@](C)(O)C(=O)[O-])C1 86686703 573572442 /nfs/dbraw/zinc/57/24/42/573572442.db2.gz GQGOCODVQCPVRX-SECBINFHSA-N 0 0 187.239 0.164 10 0 ACAERN CC1C[NH+]([C@H]2C=C[C@@H](C(=O)[O-])C2)C1 86687121 573572450 /nfs/dbraw/zinc/57/24/50/573572450.db2.gz RFKJREOHCHQWAV-BDAKNGLRSA-N 0 0 181.235 0.967 10 0 ACAERN C[C@H]1CC[N@@H+]1[C@]1(C(=O)[O-])CCOC1 86685791 573572465 /nfs/dbraw/zinc/57/24/65/573572465.db2.gz FVXYKOLRFGIPTB-IONNQARKSA-N 0 0 185.223 0.324 10 0 ACAERN COC(=O)[C@@]1(C)NC(=O)CC1(C)C 215534867 573572482 /nfs/dbraw/zinc/57/24/82/573572482.db2.gz FFBCVTFFWCSYLM-SECBINFHSA-N 0 0 185.223 0.464 10 0 ACAERN C[C@H]1CC[C@H](O)OC1=O 238444382 573572492 /nfs/dbraw/zinc/57/24/92/573572492.db2.gz LSWBVGXPKTUBGT-CRCLSJGQSA-N 0 0 130.143 0.278 10 0 ACAERN O=C([O-])[C@@H]1COC[C@@H]1[NH+]1CC2(CC2)C1 86686871 573572502 /nfs/dbraw/zinc/57/25/02/573572502.db2.gz YHVSCNVAMDHTIT-SFYZADRCSA-N 0 0 197.234 0.182 10 0 ACAERN N[C@H](c1ccccc1F)[C@@H]([NH3+])C(=O)[O-] 259113215 573572507 /nfs/dbraw/zinc/57/25/07/573572507.db2.gz ACQJVSCQYIVOQE-HTQZYQBOSA-N 0 0 198.197 0.237 10 0 ACAERN C[C@@H]1CC[N@@H+]1C1(C(=O)[O-])CC1 86686214 573572517 /nfs/dbraw/zinc/57/25/17/573572517.db2.gz QAYFYIAPNZKMGY-ZCFIWIBFSA-N 0 0 155.197 0.698 10 0 ACAERN CCC1C[NH+]([C@@H]2COC[C@@H]2C(=O)[O-])C1 86686818 573572529 /nfs/dbraw/zinc/57/25/29/573572529.db2.gz GOWJOHNIWJCPDE-DTWKUNHWSA-N 0 0 199.250 0.428 10 0 ACAERN C[C@@H](O)[C@H](C)C/C=C/CO 238444132 573572544 /nfs/dbraw/zinc/57/25/44/573572544.db2.gz OMNXGJIKWHVHLV-ATXJSMISSA-N 0 0 144.214 0.942 10 0 ACAERN C[NH2+][C@@H](/C=C/C(=O)[O-])c1ccncc1 259515097 573572567 /nfs/dbraw/zinc/57/25/67/573572567.db2.gz SYSNGYLHFYDYFN-HPOULIHZSA-N 0 0 192.218 0.983 10 0 ACAERN C[C@@H](C[NH+]1CC2(CC2)C1)C(=O)[O-] 86684720 573572579 /nfs/dbraw/zinc/57/25/79/573572579.db2.gz JGHQQPWFPWMYBN-ZETCQYMHSA-N 0 0 169.224 0.803 10 0 ACAERN C[NH+](C)[C@@H]1CC[C@@H](C(=O)[O-])C1 86686528 573572613 /nfs/dbraw/zinc/57/26/13/573572613.db2.gz ZCZVRQGVVGUGAY-RNFRBKRXSA-N 0 0 157.213 0.801 10 0 ACAERN C[NH2+][C@H](/C=C/C(=O)[O-])c1ccncc1 259515096 573572620 /nfs/dbraw/zinc/57/26/20/573572620.db2.gz SYSNGYLHFYDYFN-GKQMSVHHSA-N 0 0 192.218 0.983 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]([NH+]2CCOCC2)C1 86686567 573572621 /nfs/dbraw/zinc/57/26/21/573572621.db2.gz VHKBJFPSBBCZLS-DTWKUNHWSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@@H]1CC[N@@H+]1CCOCC(=O)[O-] 86687261 573572636 /nfs/dbraw/zinc/57/26/36/573572636.db2.gz QWSPDGHSTPZNLB-SSDOTTSWSA-N 0 0 173.212 0.182 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH+]1CC2(CC2)C1 86683688 573574831 /nfs/dbraw/zinc/57/48/31/573574831.db2.gz TVWSMWSBRDHLAF-ZETCQYMHSA-N 0 0 169.224 0.945 10 0 ACAERN O=C([O-])[C@@H]1COC[C@H]1[NH+]1CC2(CC2)C1 86686869 573572820 /nfs/dbraw/zinc/57/28/20/573572820.db2.gz YHVSCNVAMDHTIT-HTQZYQBOSA-N 0 0 197.234 0.182 10 0 ACAERN Nc1cncc(C(=O)N2CCCC2)n1 236364039 573572829 /nfs/dbraw/zinc/57/28/29/573572829.db2.gz BLWVUQWBNUBQES-UHFFFAOYSA-N 0 0 192.222 0.295 10 0 ACAERN CC1(C)C[NH+](C2(C(=O)[O-])CC2)C1 86686192 573572849 /nfs/dbraw/zinc/57/28/49/573572849.db2.gz YHORPOSPRAKUIE-UHFFFAOYSA-N 0 0 169.224 0.945 10 0 ACAERN CC(C)C[C@H]1[NH2+]C[C@@H]1C(=O)[O-] 257832599 573574716 /nfs/dbraw/zinc/57/47/16/573574716.db2.gz ABWKDKUIZNWJGW-NKWVEPMBSA-N 0 0 157.213 0.705 10 0 ACAERN C[C@H](SC(N)=S)[C@@H](C)O 238445174 573574838 /nfs/dbraw/zinc/57/48/38/573574838.db2.gz FEDAKNXYTSHXHJ-DMTCNVIQSA-N 0 0 165.283 0.733 10 0 ACAERN O=C([O-])c1coc([C@@H]2C[NH2+]CCO2)n1 257832491 573574731 /nfs/dbraw/zinc/57/47/31/573574731.db2.gz JVLQUDMBBSTTOQ-LURJTMIESA-N 0 0 198.178 0.034 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2occc21 107403221 573574732 /nfs/dbraw/zinc/57/47/32/573574732.db2.gz MOZVNWQANWXSEM-MRVPVSSYSA-N 0 0 167.164 0.464 10 0 ACAERN COC(=O)[C@@H]1CCC[C@@]12CNC(=O)C2 215539159 573574734 /nfs/dbraw/zinc/57/47/34/573574734.db2.gz AJKINRYJYCGWCG-OIBJUYFYSA-N 0 0 197.234 0.466 10 0 ACAERN C[C@@H]1C(Cl)=NO[C@@H]1CO 238445061 573574848 /nfs/dbraw/zinc/57/48/48/573574848.db2.gz NFGRQEUMPXAEAI-IUYQGCFVSA-N 0 0 149.577 0.566 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCc2occc21 107403219 573574775 /nfs/dbraw/zinc/57/47/75/573574775.db2.gz MOZVNWQANWXSEM-QMMMGPOBSA-N 0 0 167.164 0.464 10 0 ACAERN C[C@@H](C(=O)[O-])[NH+]1CC2(CCC2)C1 86683408 573574776 /nfs/dbraw/zinc/57/47/76/573574776.db2.gz UWPBVCNUWPSNNZ-ZETCQYMHSA-N 0 0 169.224 0.945 10 0 ACAERN Nc1nc(NCC[C@H]2CCOC2)n[nH]1 236377539 573574787 /nfs/dbraw/zinc/57/47/87/573574787.db2.gz LCUKTPYEUINSRG-LURJTMIESA-N 0 0 197.242 0.225 10 0 ACAERN COC(=O)[C@@H]1CCc2n[nH]nc2C1 257832548 573573923 /nfs/dbraw/zinc/57/39/23/573573923.db2.gz KPMNRUIWEQWWJH-RXMQYKEDSA-N 0 0 181.195 0.083 10 0 ACAERN NNC1(c2cccs2)COC1 258794956 573574798 /nfs/dbraw/zinc/57/47/98/573574798.db2.gz WEXKGLUIILEQJL-UHFFFAOYSA-N 0 0 170.237 0.437 10 0 ACAERN CCC[C@H](CC(=O)OC)ON 257832607 573574802 /nfs/dbraw/zinc/57/48/02/573574802.db2.gz ACADNIVWMQGKLM-ZCFIWIBFSA-N 0 0 161.201 0.609 10 0 ACAERN NOCc1ccc(O)cc1C=O 258064508 573573975 /nfs/dbraw/zinc/57/39/75/573573975.db2.gz TUSHJDRRRIDLRV-UHFFFAOYSA-N 0 0 167.164 0.595 10 0 ACAERN CCn1cc([C@@H]2C[C@H](O)[C@@H]2C)nn1 715931946 573573979 /nfs/dbraw/zinc/57/39/79/573573979.db2.gz HKKPATFTVBUAFW-BHNWBGBOSA-N 0 0 181.239 0.782 10 0 ACAERN C[NH+](C)[C@H]1CC[C@H](C(=O)[O-])C1 86686526 573573986 /nfs/dbraw/zinc/57/39/86/573573986.db2.gz ZCZVRQGVVGUGAY-BQBZGAKWSA-N 0 0 157.213 0.801 10 0 ACAERN OCCOCCOC1CC1 78922071 573574031 /nfs/dbraw/zinc/57/40/31/573574031.db2.gz HEUOMSUOPSDJIF-UHFFFAOYSA-N 0 0 146.186 0.174 10 0 ACAERN C[NH+](C)[C@H]1C=C[C@H](C(=O)[O-])C1 86687189 573574033 /nfs/dbraw/zinc/57/40/33/573574033.db2.gz YJHXVDBUNBTKQP-BQBZGAKWSA-N 0 0 155.197 0.577 10 0 ACAERN Nc1c(OCC2CC2)nc[nH]c1=O 236362438 573574048 /nfs/dbraw/zinc/57/40/48/573574048.db2.gz BHDKZFOCPMXFRW-UHFFFAOYSA-N 0 0 181.195 0.141 10 0 ACAERN COC(=O)[C@@]12CCC[C@@H]1NC(=O)CC2 215539285 573574063 /nfs/dbraw/zinc/57/40/63/573574063.db2.gz HXPBOHUOLAFZFR-OIBJUYFYSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@H]1CC[N@H+]1[C@@H](C)C(=O)[O-] 86683433 573574065 /nfs/dbraw/zinc/57/40/65/573574065.db2.gz KTPCPNLFMVWXTC-WDSKDSINSA-N 0 0 143.186 0.554 10 0 ACAERN CC1C[NH+]([C@@H]2COC[C@]2(C)C(=O)[O-])C1 86686920 573574121 /nfs/dbraw/zinc/57/41/21/573574121.db2.gz DKWICHYRUZVNFW-SCZZXKLOSA-N 0 0 199.250 0.428 10 0 ACAERN CN1CSC(=S)N(C)C1 95870806 573574139 /nfs/dbraw/zinc/57/41/39/573574139.db2.gz DPHBIBLKUDBEKB-UHFFFAOYSA-N 0 0 161.275 0.958 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@H](C(=O)[O-])C1CC1 86684760 573574146 /nfs/dbraw/zinc/57/41/46/573574146.db2.gz GMFSABXONUBDMR-SVRRBLITSA-N 0 0 169.224 0.944 10 0 ACAERN O=C1N[C@H](c2ccc(Cl)cc2)[C@H]1O 224341962 573574152 /nfs/dbraw/zinc/57/41/52/573574152.db2.gz NFBDNYNRNDOJOI-HTQZYQBOSA-N 0 0 197.621 0.872 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H]1C 86683430 573574157 /nfs/dbraw/zinc/57/41/57/573574157.db2.gz KTPCPNLFMVWXTC-RITPCOANSA-N 0 0 143.186 0.554 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2ccoc21 107403210 573574180 /nfs/dbraw/zinc/57/41/80/573574180.db2.gz BMBCAFMGNCXSNJ-MRVPVSSYSA-N 0 0 167.164 0.464 10 0 ACAERN O=C(CCCO)Nc1ccc[nH]1 258784073 573574188 /nfs/dbraw/zinc/57/41/88/573574188.db2.gz UAVPUARSTHDAGO-UHFFFAOYSA-N 0 0 168.196 0.726 10 0 ACAERN COC(=O)[C@H]1CCc2n[nH]nc2C1 257832550 573574350 /nfs/dbraw/zinc/57/43/50/573574350.db2.gz KPMNRUIWEQWWJH-YFKPBYRVSA-N 0 0 181.195 0.083 10 0 ACAERN Cc1cc(/C=C/C(N)=O)sn1 238445258 573574220 /nfs/dbraw/zinc/57/42/20/573574220.db2.gz QYLXUKRGVZLTEU-NSCUHMNNSA-N 0 0 168.221 0.950 10 0 ACAERN CC1(C)C[NH+]([C@H]2COC[C@H]2C(=O)[O-])C1 86686766 573574226 /nfs/dbraw/zinc/57/42/26/573574226.db2.gz OPSGGVDUMKKVBW-SFYZADRCSA-N 0 0 199.250 0.428 10 0 ACAERN COC(=O)[C@@](N)(C(F)F)C1CCC1 257829756 573574236 /nfs/dbraw/zinc/57/42/36/573574236.db2.gz IVOKNWYSASFLKK-QMMMGPOBSA-N 0 0 193.193 0.922 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CC[C@H]1C 86683662 573574237 /nfs/dbraw/zinc/57/42/37/573574237.db2.gz ZADTYFSLPZRXDO-RQJHMYQMSA-N 0 0 157.213 0.944 10 0 ACAERN CC(C)(F)[C@](C)(C[NH3+])C(=O)[O-] 257832579 573574253 /nfs/dbraw/zinc/57/42/53/573574253.db2.gz ABFRMQKBMBFNHX-SSDOTTSWSA-N 0 0 163.192 0.784 10 0 ACAERN CCC(=O)[C@H](CC)NC(C)=O 145279450 573574259 /nfs/dbraw/zinc/57/42/59/573574259.db2.gz QZSPZJIUVZWGMU-ZETCQYMHSA-N 0 0 157.213 0.880 10 0 ACAERN CC1(C)C[NH+]([C@@]2(C(=O)[O-])CCOC2)C1 86685767 573574285 /nfs/dbraw/zinc/57/42/85/573574285.db2.gz WNEXHZHLXONEMY-JTQLQIEISA-N 0 0 199.250 0.572 10 0 ACAERN NC(=S)c1ncccc1OCCO 130506730 573574304 /nfs/dbraw/zinc/57/43/04/573574304.db2.gz LYYSDQPLZDYRQZ-UHFFFAOYSA-N 0 0 198.247 0.087 10 0 ACAERN COC(=O)[C@H]1CC[C@]2(CNC(=O)C2)C1 215535823 573574330 /nfs/dbraw/zinc/57/43/30/573574330.db2.gz YXIQUPAHRZXQBJ-XVKPBYJWSA-N 0 0 197.234 0.466 10 0 ACAERN O=C1[C@@H](O)CCCN1C1CCCC1 259513581 573574358 /nfs/dbraw/zinc/57/43/58/573574358.db2.gz UQSQEKRESVOAQM-VIFPVBQESA-N 0 0 183.251 0.912 10 0 ACAERN C[NH+](C)[C@H]1COC[C@@]1(C)C(=O)[O-] 86686962 573574381 /nfs/dbraw/zinc/57/43/81/573574381.db2.gz KTDNGZUWHDBVQW-POYBYMJQSA-N 0 0 173.212 0.038 10 0 ACAERN CC(C)C[C@@H]1[NH2+]C[C@@H]1C(=O)[O-] 257832597 573574817 /nfs/dbraw/zinc/57/48/17/573574817.db2.gz ABWKDKUIZNWJGW-BQBZGAKWSA-N 0 0 157.213 0.705 10 0 ACAERN C[C@@H](C(=O)[O-])[NH+]1CC2(CC2)C1 86683459 573574414 /nfs/dbraw/zinc/57/44/14/573574414.db2.gz HQNFNJQKUYFZAN-LURJTMIESA-N 0 0 155.197 0.555 10 0 ACAERN O=C1N[C@H](c2ccc(Cl)cc2)[C@@H]1O 224341856 573574428 /nfs/dbraw/zinc/57/44/28/573574428.db2.gz NFBDNYNRNDOJOI-SFYZADRCSA-N 0 0 197.621 0.872 10 0 ACAERN C[C@@H](C(=O)[O-])[NH+]1CC2(CCOCC2)C1 86683402 573574440 /nfs/dbraw/zinc/57/44/40/573574440.db2.gz SEEBTDIAAWOVQU-QMMMGPOBSA-N 0 0 199.250 0.572 10 0 ACAERN CNC(=O)n1cc(Cl)cnc1=O 145273236 573574462 /nfs/dbraw/zinc/57/44/62/573574462.db2.gz NEFLUDBQLHZUBN-UHFFFAOYSA-N 0 0 187.586 0.084 10 0 ACAERN O=C1N[C@@H](c2ccc(Cl)cc2)[C@@H]1O 224341902 573574465 /nfs/dbraw/zinc/57/44/65/573574465.db2.gz NFBDNYNRNDOJOI-YUMQZZPRSA-N 0 0 197.621 0.872 10 0 ACAERN CC(C)[NH2+][C@@H]1COC[C@]1(C)C(=O)[O-] 86686906 573574480 /nfs/dbraw/zinc/57/44/80/573574480.db2.gz TZAKZRPQURUENO-APPZFPTMSA-N 0 0 187.239 0.474 10 0 ACAERN COC(=O)[C@](N)(C(F)F)C1CCC1 257829755 573574501 /nfs/dbraw/zinc/57/45/01/573574501.db2.gz IVOKNWYSASFLKK-MRVPVSSYSA-N 0 0 193.193 0.922 10 0 ACAERN C=COCCOC[C@H](C)O 238444864 573574510 /nfs/dbraw/zinc/57/45/10/573574510.db2.gz AJZSRRDUWDMHJZ-ZETCQYMHSA-N 0 0 146.186 0.544 10 0 ACAERN COCC[C@H](C(=O)[O-])[NH+](C)C 86684612 573574521 /nfs/dbraw/zinc/57/45/21/573574521.db2.gz FZCUGSUTRONHHW-ZCFIWIBFSA-N 0 0 161.201 0.038 10 0 ACAERN CCC[C@](C)(O)CON 257832632 573574542 /nfs/dbraw/zinc/57/45/42/573574542.db2.gz KRLMQEBKOHNECH-LURJTMIESA-N 0 0 133.191 0.428 10 0 ACAERN CC(=O)N1[C@H](C)CC[C@H]1O 238444509 573574818 /nfs/dbraw/zinc/57/48/18/573574818.db2.gz ZYUDAHNLAUJHRP-IYSWYEEDSA-N 0 0 143.186 0.336 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@]1(C(=O)[O-])CCOC1 86685790 573574546 /nfs/dbraw/zinc/57/45/46/573574546.db2.gz FVXYKOLRFGIPTB-VXNVDRBHSA-N 0 0 185.223 0.324 10 0 ACAERN CC(C)C[C@H]1[NH2+]C[C@H]1C(=O)[O-] 257832602 573574557 /nfs/dbraw/zinc/57/45/57/573574557.db2.gz ABWKDKUIZNWJGW-RNFRBKRXSA-N 0 0 157.213 0.705 10 0 ACAERN CC[C@@H](C(=O)[O-])[NH+]1CC(C)C1 86683752 573574559 /nfs/dbraw/zinc/57/45/59/573574559.db2.gz BVQBMRALNQDIDC-ZETCQYMHSA-N 0 0 157.213 0.801 10 0 ACAERN CC1C[NH+]([C@H]2COC[C@@]2(C)C(=O)[O-])C1 86686918 573574564 /nfs/dbraw/zinc/57/45/64/573574564.db2.gz DKWICHYRUZVNFW-WCBMZHEXSA-N 0 0 199.250 0.428 10 0 ACAERN COC(=O)c1cc2c(n1C)C[NH2+]CC2 259615657 573574565 /nfs/dbraw/zinc/57/45/65/573574565.db2.gz NBWMZCYQCWUMMO-UHFFFAOYSA-N 0 0 194.234 0.457 10 0 ACAERN O=C([O-])[C@@H]1COC[C@H]1[NH+]1CCCCC1 86686808 573574579 /nfs/dbraw/zinc/57/45/79/573574579.db2.gz PEMWHJNOOWHNOS-RKDXNWHRSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@H]1COC[C@@]1(C)C(=O)[O-] 86686943 573574611 /nfs/dbraw/zinc/57/46/11/573574611.db2.gz BUHVZHUMUHPDDN-NQMVMOMDSA-N 0 0 199.250 0.570 10 0 ACAERN C[C@@H]([C@@H](C)O)S(=O)(=O)C(C)(C)C 238445095 573574620 /nfs/dbraw/zinc/57/46/20/573574620.db2.gz CKEVGFTZSYLRLH-RQJHMYQMSA-N 0 0 194.296 0.969 10 0 ACAERN C[NH+](C)[C@@H]1COC[C@@]1(C)C(=O)[O-] 86686964 573574688 /nfs/dbraw/zinc/57/46/88/573574688.db2.gz KTDNGZUWHDBVQW-HTRCEHHLSA-N 0 0 173.212 0.038 10 0 ACAERN O=C1Cn2c(nc3ccccc32)NN1 144328188 573576090 /nfs/dbraw/zinc/57/60/90/573576090.db2.gz QNPJZILGTILSIR-UHFFFAOYSA-N 0 0 188.190 0.493 10 0 ACAERN Cc1cn(C)c([C@H](C)O)n1 238444941 573576095 /nfs/dbraw/zinc/57/60/95/573576095.db2.gz URNQQNUBAAPJHR-LURJTMIESA-N 0 0 140.186 0.782 10 0 ACAERN Cc1c[nH]cc1[C@H]([NH3+])C(=O)[O-] 238444568 573576654 /nfs/dbraw/zinc/57/66/54/573576654.db2.gz CGGJWUOLWUGGLW-LURJTMIESA-N 0 0 154.169 0.408 10 0 ACAERN CN(C)CC(=O)c1cncnc1 78677333 573575635 /nfs/dbraw/zinc/57/56/35/573575635.db2.gz RZUWISRZVLAWQZ-UHFFFAOYSA-N 0 0 165.196 0.221 10 0 ACAERN Nc1nc(OCC2CC2)ncc1F 145278938 573575795 /nfs/dbraw/zinc/57/57/95/573575795.db2.gz IIOSXIPLNNKVAW-UHFFFAOYSA-N 0 0 183.186 0.987 10 0 ACAERN CN(C)CC(=O)c1cccnc1N 78677331 573575799 /nfs/dbraw/zinc/57/57/99/573575799.db2.gz SZUWWWOPDZSPSG-UHFFFAOYSA-N 0 0 179.223 0.408 10 0 ACAERN CNC(=O)C1CCC(CCO)CC1 258796422 573575816 /nfs/dbraw/zinc/57/58/16/573575816.db2.gz SGIGSLNBVQFGTB-UHFFFAOYSA-N 0 0 185.267 0.921 10 0 ACAERN CCC[C@@H]1C=CC(=O)N1 144307947 573576025 /nfs/dbraw/zinc/57/60/25/573576025.db2.gz RLXQZBHUOTWGRB-ZCFIWIBFSA-N 0 0 125.171 0.841 10 0 ACAERN Nc1cnn(CCOCC(F)F)c1 130442079 573576054 /nfs/dbraw/zinc/57/60/54/573576054.db2.gz SIMAXRPUTWQXSY-UHFFFAOYSA-N 0 0 191.181 0.747 10 0 ACAERN C[C@H](O)CONC(=O)OC(C)(C)C 238445161 573576633 /nfs/dbraw/zinc/57/66/33/573576633.db2.gz IBIQDVLAPMOCJB-LURJTMIESA-N 0 0 191.227 0.824 10 0 ACAERN C[C@H](O)[C@H]1C=CC[C@@H]1O 144423216 573577860 /nfs/dbraw/zinc/57/78/60/573577860.db2.gz JZWMMTUMKPNEJR-XVMARJQXSA-N 0 0 128.171 0.304 10 0 ACAERN O=C([O-])C[C@@H](O)CNc1cc[nH+]cc1 258790093 573576643 /nfs/dbraw/zinc/57/66/43/573576643.db2.gz BSMVYIBVXNTOQM-MRVPVSSYSA-N 0 0 196.206 0.329 10 0 ACAERN CCc1ncc(N)c(C)n1 75461355 573576269 /nfs/dbraw/zinc/57/62/69/573576269.db2.gz XYCNNWHIPLRFDR-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN COc1ccc(C(=O)CN)c(C=O)c1 258065043 573576281 /nfs/dbraw/zinc/57/62/81/573576281.db2.gz LVJHLTSCQQHGKR-UHFFFAOYSA-N 0 0 193.202 0.649 10 0 ACAERN C[C@@H]1C=C[C@H](O)[C@@H](O)C1 238445159 573576326 /nfs/dbraw/zinc/57/63/26/573576326.db2.gz XVIIFWNSQNRWLZ-VQVTYTSYSA-N 0 0 128.171 0.304 10 0 ACAERN NC(=S)NOCc1ccccc1 144318569 573576363 /nfs/dbraw/zinc/57/63/63/573576363.db2.gz OFGFALMDGHDHGU-UHFFFAOYSA-N 0 0 182.248 0.951 10 0 ACAERN CO[C@H](C)CNc1ncc[nH]c1=O 224344561 573576385 /nfs/dbraw/zinc/57/63/85/573576385.db2.gz ZRQBWIAGDQZFIH-ZCFIWIBFSA-N 0 0 183.211 0.217 10 0 ACAERN [NH3+]C[C@@]1(CC(=O)[O-])CC[C@H]2C[C@H]21 107404625 573576432 /nfs/dbraw/zinc/57/64/32/573576432.db2.gz LEKQUDBVQFBMTG-OOZYFLPDSA-N 0 0 169.224 0.836 10 0 ACAERN [NH3+]C1(C(=O)[O-])C[C@@H]2CCC[C@H]2C1 107404647 573576467 /nfs/dbraw/zinc/57/64/67/573576467.db2.gz YHQAUJLIROYTGF-BQBZGAKWSA-N 0 0 169.224 0.979 10 0 ACAERN CCSc1nc(N)ncc1N 144397937 573576473 /nfs/dbraw/zinc/57/64/73/573576473.db2.gz BXONMJFIKJJWEP-UHFFFAOYSA-N 0 0 170.241 0.753 10 0 ACAERN C=CC(=O)N[C@H](C(=O)NC)C(C)C 215286295 573576517 /nfs/dbraw/zinc/57/65/17/573576517.db2.gz CYSLVAFDGPVRCV-QMMMGPOBSA-N 0 0 184.239 0.059 10 0 ACAERN NNC[C@H](CO)c1cccc(F)c1 257832929 573576519 /nfs/dbraw/zinc/57/65/19/573576519.db2.gz KDWVZGXQVFUDCS-MRVPVSSYSA-N 0 0 184.214 0.365 10 0 ACAERN CCN1CCCC(=O)N1C[C@@H](C)O 257832982 573577795 /nfs/dbraw/zinc/57/77/95/573577795.db2.gz KGLKCXCRUORSTG-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN O=C1C[C@H](c2cccc(O)c2)ON1 257832972 573577855 /nfs/dbraw/zinc/57/78/55/573577855.db2.gz KGEPUOIZWJBNNO-MRVPVSSYSA-N 0 0 179.175 0.885 10 0 ACAERN Cc1nsc(-n2cnc(N)n2)n1 83649361 573577802 /nfs/dbraw/zinc/57/78/02/573577802.db2.gz ZZXCXNGGVXZKGH-UHFFFAOYSA-N 0 0 182.212 0.009 10 0 ACAERN COc1cc(=O)cc(OC)n1C 238444762 573577638 /nfs/dbraw/zinc/57/76/38/573577638.db2.gz PTAIQBLWAHONJP-UHFFFAOYSA-N 0 0 169.180 0.403 10 0 ACAERN Nc1nnc(NCC[C@@H]2CCCO2)o1 236377486 573577657 /nfs/dbraw/zinc/57/76/57/573577657.db2.gz YUZFKGRRGSXLFR-LURJTMIESA-N 0 0 198.226 0.633 10 0 ACAERN COC(=O)C(C)(C)C(=O)N1CCCC1 258790624 573577843 /nfs/dbraw/zinc/57/78/43/573577843.db2.gz RRYBSMKFCYLIHI-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CC(=O)[C@H]1C[C@H](C)CNC1=O 144317746 573577712 /nfs/dbraw/zinc/57/77/12/573577712.db2.gz XJPMPSDTSDFHIW-CAHLUQPWSA-N 0 0 155.197 0.348 10 0 ACAERN COc1cc(=O)ccn1C 238444904 573577772 /nfs/dbraw/zinc/57/77/72/573577772.db2.gz SOSBYIQGIFQPKM-UHFFFAOYSA-N 0 0 139.154 0.394 10 0 ACAERN C=CS(=O)(=O)c1nc(C)ns1 83648944 573578901 /nfs/dbraw/zinc/57/89/01/573578901.db2.gz RMXUXHNCABBSIB-UHFFFAOYSA-N 0 0 190.249 0.764 10 0 ACAERN O[C@@H]1CO[C@H]2CCCC[C@@]21O 144319561 573577900 /nfs/dbraw/zinc/57/79/00/573577900.db2.gz LVAKKUYGMIASMQ-CSMHCCOUSA-N 0 0 158.197 0.051 10 0 ACAERN CCN1C(=O)CN[C@@]1(C)CCOC 308401761 573577904 /nfs/dbraw/zinc/57/79/04/573577904.db2.gz HKGLWLJBMBWBGM-SECBINFHSA-N 0 0 186.255 0.191 10 0 ACAERN CN(C)CC(=O)c1cccnc1 78677325 573577905 /nfs/dbraw/zinc/57/79/05/573577905.db2.gz ZAPXFUSECVGNNM-UHFFFAOYSA-N 0 0 164.208 0.826 10 0 ACAERN NNC[C@@H](CO)c1cccc(F)c1 257832931 573577912 /nfs/dbraw/zinc/57/79/12/573577912.db2.gz KDWVZGXQVFUDCS-QMMMGPOBSA-N 0 0 184.214 0.365 10 0 ACAERN OCCc1ccccc1[C@@H](O)CO 258065015 573577920 /nfs/dbraw/zinc/57/79/20/573577920.db2.gz LVBCXSRDIQVHGX-JTQLQIEISA-N 0 0 182.219 0.247 10 0 ACAERN CN1CC[C@H]([NH2+]C[C@H]2C[C@@H]2C(=O)[O-])C1 258789065 573577935 /nfs/dbraw/zinc/57/79/35/573577935.db2.gz CEKWDPZGPXBMOB-VGMNWLOBSA-N 0 0 198.266 0.001 10 0 ACAERN CC[C@@H](CO)Nc1ncns1 83652891 573577937 /nfs/dbraw/zinc/57/79/37/573577937.db2.gz HJHBEKMKZCULRE-YFKPBYRVSA-N 0 0 173.241 0.721 10 0 ACAERN CCC[C@@](C)(O)C(=O)N(C)OCC 308401818 573577953 /nfs/dbraw/zinc/57/79/53/573577953.db2.gz HMKNUHPZYPPPDD-SECBINFHSA-N 0 0 189.255 0.947 10 0 ACAERN COC(=O)[C@H]1COCc2c1ncn2C 259516259 573577979 /nfs/dbraw/zinc/57/79/79/573577979.db2.gz CNQNETOYVNIZBL-LURJTMIESA-N 0 0 196.206 0.207 10 0 ACAERN COC[C@H](C)Nc1ncns1 83652162 573577989 /nfs/dbraw/zinc/57/79/89/573577989.db2.gz YRQNRDKFKMHNOG-YFKPBYRVSA-N 0 0 173.241 0.985 10 0 ACAERN OCCn1cnc(-c2cccnc2)c1 144462222 573578055 /nfs/dbraw/zinc/57/80/55/573578055.db2.gz YRKYPWZZSKFGFS-UHFFFAOYSA-N 0 0 189.218 0.937 10 0 ACAERN C[C@H]([NH2+]CC(=O)[O-])[C@@H](C)n1cccn1 308637001 573578059 /nfs/dbraw/zinc/57/80/59/573578059.db2.gz CQRCDECNXOAQLT-JGVFFNPUSA-N 0 0 197.238 0.507 10 0 ACAERN O=C(NC1CC1)C1(CO)CC1 258790383 573578062 /nfs/dbraw/zinc/57/80/62/573578062.db2.gz RMLOTNFNNBJYBC-UHFFFAOYSA-N 0 0 155.197 0.038 10 0 ACAERN C=CC(=O)N[C@@H](C(=O)NC)C(C)C 215286331 573578126 /nfs/dbraw/zinc/57/81/26/573578126.db2.gz CYSLVAFDGPVRCV-MRVPVSSYSA-N 0 0 184.239 0.059 10 0 ACAERN C[C@@H]([C@@H](C)[NH2+]CC(=O)[O-])n1cccn1 308637002 573578147 /nfs/dbraw/zinc/57/81/47/573578147.db2.gz CQRCDECNXOAQLT-SFYZADRCSA-N 0 0 197.238 0.507 10 0 ACAERN CN(CC1CC1)C(=O)CN1CCC1 308405741 573578162 /nfs/dbraw/zinc/57/81/62/573578162.db2.gz JMDHNQOVKAYGRT-UHFFFAOYSA-N 0 0 182.267 0.561 10 0 ACAERN COc1ccc(NC(N)=O)cc1O 144402256 573578170 /nfs/dbraw/zinc/57/81/70/573578170.db2.gz OYECNFSTIIANIY-UHFFFAOYSA-N 0 0 182.179 0.891 10 0 ACAERN Nc1nnc(NC[C@@H]2CCCOC2)o1 236377918 573578175 /nfs/dbraw/zinc/57/81/75/573578175.db2.gz HHMXANZLGHTVHO-LURJTMIESA-N 0 0 198.226 0.490 10 0 ACAERN Cc1ccc(NC(=O)CCO)o1 258791844 573578187 /nfs/dbraw/zinc/57/81/87/573578187.db2.gz JGEJHAHFSHTDHA-UHFFFAOYSA-N 0 0 169.180 0.909 10 0 ACAERN Nc1ccc([C@H]2NC(=O)C[C@H]2O)cc1 257833022 573578203 /nfs/dbraw/zinc/57/82/03/573578203.db2.gz JXEFMERAPKWQNB-PSASIEDQSA-N 0 0 192.218 0.191 10 0 ACAERN CCN1C(=O)CN[C@]1(C)CCOC 308401762 573578230 /nfs/dbraw/zinc/57/82/30/573578230.db2.gz HKGLWLJBMBWBGM-VIFPVBQESA-N 0 0 186.255 0.191 10 0 ACAERN COCCc1ncc(C[C@H](C)O)o1 258065193 573578304 /nfs/dbraw/zinc/57/83/04/573578304.db2.gz LPHFGBPFKJKDMK-ZETCQYMHSA-N 0 0 185.223 0.787 10 0 ACAERN CNc1nc(COC)ns1 83646222 573578334 /nfs/dbraw/zinc/57/83/34/573578334.db2.gz PFYGOJLCDVUTKP-UHFFFAOYSA-N 0 0 159.214 0.726 10 0 ACAERN Nc1ccc([C@H]2NC(=O)C[C@@H]2O)cc1 257833024 573578338 /nfs/dbraw/zinc/57/83/38/573578338.db2.gz JXEFMERAPKWQNB-WCBMZHEXSA-N 0 0 192.218 0.191 10 0 ACAERN C[C@@H]1CC[C@@H]2O[C@@H]2C1=O 238445496 573578364 /nfs/dbraw/zinc/57/83/64/573578364.db2.gz JJIFBKPVBRTJNJ-ZDLURKLDSA-N 0 0 126.155 0.753 10 0 ACAERN CN(C)C(=O)CNc1ncns1 83652752 573578366 /nfs/dbraw/zinc/57/83/66/573578366.db2.gz LXHJBTYGWXYEAV-UHFFFAOYSA-N 0 0 186.240 0.038 10 0 ACAERN C[C@@]1(O)CCC[N@H+](C/C=C\C(=O)[O-])C1 308401573 573578370 /nfs/dbraw/zinc/57/83/70/573578370.db2.gz RRHZCQVIKLLOFB-WUWIAWFRSA-N 0 0 199.250 0.474 10 0 ACAERN CNC(=O)CNc1nc(C)ns1 83647970 573578515 /nfs/dbraw/zinc/57/85/15/573578515.db2.gz FUPZDHPUCBDDTQ-UHFFFAOYSA-N 0 0 186.240 0.004 10 0 ACAERN O=C([O-])C[C@H]1C[C@H]2CCC[N@@H+]2C1 107404663 573578532 /nfs/dbraw/zinc/57/85/32/573578532.db2.gz LUDQVDQMVHXIOD-HTQZYQBOSA-N 0 0 169.224 0.945 10 0 ACAERN CC[C@H](CO)C(=O)NCc1cc[nH]c1 258792351 573578542 /nfs/dbraw/zinc/57/85/42/573578542.db2.gz OCTIJPWQHGXDKG-SECBINFHSA-N 0 0 196.250 0.649 10 0 ACAERN C/C=C\CCNC(=O)[C@H]1CCC(=O)N1 308401053 573578575 /nfs/dbraw/zinc/57/85/75/573578575.db2.gz OBOKYWHSVJUUKY-YAJNLLPGSA-N 0 0 196.250 0.347 10 0 ACAERN COC(=O)[C@H](C)Nc1ncns1 83652999 573578630 /nfs/dbraw/zinc/57/86/30/573578630.db2.gz WCWMGFRYTPYAOJ-BYPYZUCNSA-N 0 0 187.224 0.512 10 0 ACAERN Cc1nsc(-n2ccc(N)n2)n1 83649359 573578654 /nfs/dbraw/zinc/57/86/54/573578654.db2.gz VGKKFPHZTBOQIX-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN O=C(CO)C[C@@H](O)c1ccccc1F 308636772 573578664 /nfs/dbraw/zinc/57/86/64/573578664.db2.gz ZLLWHESEWXQROA-SNVBAGLBSA-N 0 0 198.193 0.811 10 0 ACAERN CN1C(=O)[C@H](CO)Oc2ccccc21 259516045 573578699 /nfs/dbraw/zinc/57/86/99/573578699.db2.gz PHTUGXRXQADOMO-VIFPVBQESA-N 0 0 193.202 0.403 10 0 ACAERN C[C@H](O)c1cccc(O)c1CO 238441359 573578710 /nfs/dbraw/zinc/57/87/10/573578710.db2.gz QDHLAINJBNAVTF-LURJTMIESA-N 0 0 168.192 0.938 10 0 ACAERN Cc1ccccc1C1(C(N)=O)COC1 258792087 573578737 /nfs/dbraw/zinc/57/87/37/573578737.db2.gz VXMMPBWEORSOLZ-UHFFFAOYSA-N 0 0 191.230 0.748 10 0 ACAERN CO[C@@H](C)CNc1ncc[nH]c1=O 224344509 573578743 /nfs/dbraw/zinc/57/87/43/573578743.db2.gz ZRQBWIAGDQZFIH-LURJTMIESA-N 0 0 183.211 0.217 10 0 ACAERN COC(CNc1ccc(=O)[nH]c1)OC 308636833 573578811 /nfs/dbraw/zinc/57/88/11/573578811.db2.gz BEWKMURAEIZDIN-UHFFFAOYSA-N 0 0 198.222 0.818 10 0 ACAERN CC(C)Cn1[n-]c2c(c1=O)CC[NH2+]C2 257833032 573578814 /nfs/dbraw/zinc/57/88/14/573578814.db2.gz JXMZQBQGBDVAAQ-UHFFFAOYSA-N 0 0 195.266 0.890 10 0 ACAERN CCCC12COC(CO)(OC1)OC2 146106887 573578827 /nfs/dbraw/zinc/57/88/27/573578827.db2.gz DBPSNYBUXKQPAG-UHFFFAOYSA-N 0 0 188.223 0.496 10 0 ACAERN O=C(NCCCCO)C1=CCCO1 308401020 573578847 /nfs/dbraw/zinc/57/88/47/573578847.db2.gz IOWDHUVTBQYPJB-UHFFFAOYSA-N 0 0 185.223 0.179 10 0 ACAERN CCC(CC)C(=O)OCCC(N)=O 308401742 573578875 /nfs/dbraw/zinc/57/88/75/573578875.db2.gz HJMBWWOTWQDMMJ-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN C[C@H](O)[C@@H]1C=CC[C@@H]1O 144422798 573578889 /nfs/dbraw/zinc/57/88/89/573578889.db2.gz JZWMMTUMKPNEJR-ACZMJKKPSA-N 0 0 128.171 0.304 10 0 ACAERN C[C@@H](O)[C@@]1(C)CCC(=O)N1 238441495 573578946 /nfs/dbraw/zinc/57/89/46/573578946.db2.gz LNAYVDRGYGEPDG-IYSWYEEDSA-N 0 0 143.186 0.036 10 0 ACAERN CO[C@@H]1CNC(=O)OC1(C)C 144390559 573578962 /nfs/dbraw/zinc/57/89/62/573578962.db2.gz ANHHERBVYQLEGK-RXMQYKEDSA-N 0 0 159.185 0.520 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1CCC[C@@H]2C[C@@H]21 107404612 573579043 /nfs/dbraw/zinc/57/90/43/573579043.db2.gz PJSLTIZAUYVEPI-NGJRWZKOSA-N 0 0 169.224 0.835 10 0 ACAERN C[C@@H]1N=C(c2ccccc2)[C@H](O)[C@@H]1O 144299249 573579056 /nfs/dbraw/zinc/57/90/56/573579056.db2.gz WPMUGEUBWLDWMX-XROYCOCOSA-N 0 0 191.230 0.600 10 0 ACAERN Cc1ccc(C(=O)CN)c2c1OCO2 258065054 573579058 /nfs/dbraw/zinc/57/90/58/573579058.db2.gz LVJLAZPENHEIDG-UHFFFAOYSA-N 0 0 193.202 0.865 10 0 ACAERN C[C@@]12CC[C@@H](CC1=O)[C@@H](O)[C@@H]2O 238445509 573579079 /nfs/dbraw/zinc/57/90/79/573579079.db2.gz OCRLEHREQVSFLV-DHJWIAQBSA-N 0 0 170.208 0.097 10 0 ACAERN COC(=O)CNc1nc(C)ns1 83647892 573579093 /nfs/dbraw/zinc/57/90/93/573579093.db2.gz VNHRDUMPNXOCKX-UHFFFAOYSA-N 0 0 187.224 0.431 10 0 ACAERN Nc1ccc([C@@H]2NC(=O)C[C@H]2O)cc1 257833023 573579154 /nfs/dbraw/zinc/57/91/54/573579154.db2.gz JXEFMERAPKWQNB-SCZZXKLOSA-N 0 0 192.218 0.191 10 0 ACAERN Nc1nnc(NCC[C@H]2CCCO2)o1 236377528 573579162 /nfs/dbraw/zinc/57/91/62/573579162.db2.gz YUZFKGRRGSXLFR-ZCFIWIBFSA-N 0 0 198.226 0.633 10 0 ACAERN O=C(/C=C\C1CCC1)NCCCO 308400893 573579177 /nfs/dbraw/zinc/57/91/77/573579177.db2.gz IHYSPRKNTTYQRH-WAYWQWQTSA-N 0 0 183.251 0.841 10 0 ACAERN COCCSc1nnc(CN)o1 130513061 573579198 /nfs/dbraw/zinc/57/91/98/573579198.db2.gz ODKZTXOCCPZLNI-UHFFFAOYSA-N 0 0 189.240 0.267 10 0 ACAERN CCc1cnc(N(C)C#N)nc1 259517709 573579225 /nfs/dbraw/zinc/57/92/25/573579225.db2.gz RIYDHIFRKCUSTI-UHFFFAOYSA-N 0 0 162.196 0.956 10 0 ACAERN CCC[C@](C)(O)C(=O)N(C)OCC 308401819 573579229 /nfs/dbraw/zinc/57/92/29/573579229.db2.gz HMKNUHPZYPPPDD-VIFPVBQESA-N 0 0 189.255 0.947 10 0 ACAERN CC[C@@H](CO)C(=O)NCc1cc[nH]c1 258792356 573579230 /nfs/dbraw/zinc/57/92/30/573579230.db2.gz OCTIJPWQHGXDKG-VIFPVBQESA-N 0 0 196.250 0.649 10 0 ACAERN COC(CC1CC(=O)C1)OC 687952037 573579239 /nfs/dbraw/zinc/57/92/39/573579239.db2.gz BMTPSQQCABKNRA-UHFFFAOYSA-N 0 0 158.197 0.975 10 0 ACAERN C[C@@H]1C[C@@H]2ON1CCC2=O 238441241 573579248 /nfs/dbraw/zinc/57/92/48/573579248.db2.gz JWMNFUSHMRUDQM-VDTYLAMSSA-N 0 0 141.170 0.354 10 0 ACAERN CCNc1nc(-c2nc[nH]n2)ns1 83646333 573579266 /nfs/dbraw/zinc/57/92/66/573579266.db2.gz NNURJOHYZHJGGI-UHFFFAOYSA-N 0 0 196.239 0.755 10 0 ACAERN CO[C@H]1CNC(=O)OC1(C)C 144390738 573579272 /nfs/dbraw/zinc/57/92/72/573579272.db2.gz ANHHERBVYQLEGK-YFKPBYRVSA-N 0 0 159.185 0.520 10 0 ACAERN OCCCNc1ncns1 83652579 573579274 /nfs/dbraw/zinc/57/92/74/573579274.db2.gz PMBKBKMBWCJABV-UHFFFAOYSA-N 0 0 159.214 0.332 10 0 ACAERN COC1=C(OC(C)(C)C)C(=O)NC1=O 238440778 573579285 /nfs/dbraw/zinc/57/92/85/573579285.db2.gz RJLMBAOZIYRSGV-UHFFFAOYSA-N 0 0 199.206 0.316 10 0 ACAERN OCCc1ccccc1[C@H](O)CO 258065018 573579300 /nfs/dbraw/zinc/57/93/00/573579300.db2.gz LVBCXSRDIQVHGX-SNVBAGLBSA-N 0 0 182.219 0.247 10 0 ACAERN CC(C)N1CC(=O)NC1=S 144353996 573579319 /nfs/dbraw/zinc/57/93/19/573579319.db2.gz GNGBNDSAEUMTNO-UHFFFAOYSA-N 0 0 158.226 0.112 10 0 ACAERN CC(C)([NH2+][C@@H]1CCC[C@@H]1O)C(=O)[O-] 83644220 573579325 /nfs/dbraw/zinc/57/93/25/573579325.db2.gz HGIRRWAJUPQDPW-RQJHMYQMSA-N 0 0 187.239 0.353 10 0 ACAERN C[C@H](O)CNc1ncns1 83652939 573579339 /nfs/dbraw/zinc/57/93/39/573579339.db2.gz PRKULYVBPAIEDF-BYPYZUCNSA-N 0 0 159.214 0.331 10 0 ACAERN CC[NH+](CC)C[C@](C)(O)CC(=O)[O-] 257833059 573579360 /nfs/dbraw/zinc/57/93/60/573579360.db2.gz JYUBLNMFISXREN-SECBINFHSA-N 0 0 189.255 0.554 10 0 ACAERN Nc1nc(-c2ccc(F)cn2)no1 86704127 573579362 /nfs/dbraw/zinc/57/93/62/573579362.db2.gz RGEZPEMPBJKMPC-UHFFFAOYSA-N 0 0 180.142 0.853 10 0 ACAERN Cc1nc(CCO)nc2c1CCC2 257832942 573579374 /nfs/dbraw/zinc/57/93/74/573579374.db2.gz KEHDIXXIKFWLSL-UHFFFAOYSA-N 0 0 178.235 0.809 10 0 ACAERN OCCC[C@@H](O)[C@H](O)c1ccccc1 308636735 573579407 /nfs/dbraw/zinc/57/94/07/573579407.db2.gz ZHXXLBLRMNDDDN-GHMZBOCLSA-N 0 0 196.246 0.853 10 0 ACAERN O=C([O-])C[C@H]1C[C@@H]2CCC[N@@H+]2C1 107404667 573579442 /nfs/dbraw/zinc/57/94/42/573579442.db2.gz LUDQVDQMVHXIOD-SFYZADRCSA-N 0 0 169.224 0.945 10 0 ACAERN CNc1cc(CO)cc(CO)c1 144348845 573579471 /nfs/dbraw/zinc/57/94/71/573579471.db2.gz PRGDMDDIYSDHGL-UHFFFAOYSA-N 0 0 167.208 0.713 10 0 ACAERN CC[NH+](CC)C[C@@](C)(O)CC(=O)[O-] 257833060 573579480 /nfs/dbraw/zinc/57/94/80/573579480.db2.gz JYUBLNMFISXREN-VIFPVBQESA-N 0 0 189.255 0.554 10 0 ACAERN C[C@@H]([NH2+]CC(=O)[O-])[C@@H](C)n1cccn1 308637000 573579483 /nfs/dbraw/zinc/57/94/83/573579483.db2.gz CQRCDECNXOAQLT-HTQZYQBOSA-N 0 0 197.238 0.507 10 0 ACAERN C[C@]1(O)CCC[N@H+](C/C=C\C(=O)[O-])C1 308401571 573579487 /nfs/dbraw/zinc/57/94/87/573579487.db2.gz 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/nfs/dbraw/zinc/57/98/40/573579840.db2.gz FJTNUNZGWNXCDB-UHFFFAOYSA-N 0 0 159.214 0.596 10 0 ACAERN Cc1nc(CNN)cs1 78677345 573579846 /nfs/dbraw/zinc/57/98/46/573579846.db2.gz YNANRLYDZVTUEW-UHFFFAOYSA-N 0 0 143.215 0.415 10 0 ACAERN CCNc1cc(N(C)C#N)ncn1 258793988 573579854 /nfs/dbraw/zinc/57/98/54/573579854.db2.gz SKYKXXBUZPJCDJ-UHFFFAOYSA-N 0 0 177.211 0.826 10 0 ACAERN O=C(NCCCCO)C1(F)CCC1 308401979 573579945 /nfs/dbraw/zinc/57/99/45/573579945.db2.gz IWSNXGYNQRQLMG-UHFFFAOYSA-N 0 0 189.230 0.767 10 0 ACAERN CN1N=Cc2ccccc2[C@H](N)C1=O 144414082 573579949 /nfs/dbraw/zinc/57/99/49/573579949.db2.gz NYNAOCLGASJWEY-VIFPVBQESA-N 0 0 189.218 0.492 10 0 ACAERN O=C(/C=C/C1CCC1)NCCCO 308400889 573579970 /nfs/dbraw/zinc/57/99/70/573579970.db2.gz IHYSPRKNTTYQRH-AATRIKPKSA-N 0 0 183.251 0.841 10 0 ACAERN CN1CC[C@H]([NH2+]C[C@H]2C[C@H]2C(=O)[O-])C1 258789060 573580033 /nfs/dbraw/zinc/58/00/33/573580033.db2.gz CEKWDPZGPXBMOB-HRDYMLBCSA-N 0 0 198.266 0.001 10 0 ACAERN O=C([O-])C[C@@H]1C[C@H]2CCC[N@@H+]2C1 107404670 573580040 /nfs/dbraw/zinc/58/00/40/573580040.db2.gz LUDQVDQMVHXIOD-JGVFFNPUSA-N 0 0 169.224 0.945 10 0 ACAERN CNc1nc(-c2cnn(C)c2)ns1 83646261 573580056 /nfs/dbraw/zinc/58/00/56/573580056.db2.gz QXPBPJZEGSHMAV-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN CN1CC[C@H]([NH2+]C[C@@H]2C[C@@H]2C(=O)[O-])C1 258789055 573580091 /nfs/dbraw/zinc/58/00/91/573580091.db2.gz CEKWDPZGPXBMOB-CIUDSAMLSA-N 0 0 198.266 0.001 10 0 ACAERN CO[C@@H](C)CNc1ccncn1 224343835 573580129 /nfs/dbraw/zinc/58/01/29/573580129.db2.gz UIOZTTZLJSIOAO-ZETCQYMHSA-N 0 0 167.212 0.923 10 0 ACAERN CNc1nc(N(C)C)ns1 83646071 573580164 /nfs/dbraw/zinc/58/01/64/573580164.db2.gz PJQMKOCHTIPUCT-UHFFFAOYSA-N 0 0 158.230 0.646 10 0 ACAERN CC(C)N1CC[C@@H](CO)C1=O 212029814 573580174 /nfs/dbraw/zinc/58/01/74/573580174.db2.gz NPUPXMHIFWQBQD-ZETCQYMHSA-N 0 0 157.213 0.236 10 0 ACAERN NNC1(c2cccc(F)c2)COC1 258792291 573580184 /nfs/dbraw/zinc/58/01/84/573580184.db2.gz WAAYYCONWAOZPU-UHFFFAOYSA-N 0 0 182.198 0.515 10 0 ACAERN COC(=O)C1(c2ccco2)COC1 258791889 573580190 /nfs/dbraw/zinc/58/01/90/573580190.db2.gz VSZTYKJTJKYZOA-UHFFFAOYSA-N 0 0 182.175 0.721 10 0 ACAERN Nc1ccc([C@@H]2NC(=O)C[C@@H]2O)cc1 257833025 573580199 /nfs/dbraw/zinc/58/01/99/573580199.db2.gz JXEFMERAPKWQNB-WPRPVWTQSA-N 0 0 192.218 0.191 10 0 ACAERN Cn1c(=O)oc2cc(C(N)N)ccc21 259514760 573580222 /nfs/dbraw/zinc/58/02/22/573580222.db2.gz VJUGSHVRYCQNFP-UHFFFAOYSA-N 0 0 193.206 0.048 10 0 ACAERN C[C@@H](O)CNc1ncns1 83652942 573580236 /nfs/dbraw/zinc/58/02/36/573580236.db2.gz PRKULYVBPAIEDF-SCSAIBSYSA-N 0 0 159.214 0.331 10 0 ACAERN CN(Cc1cccs1)C(=O)C=O 258791360 573580270 /nfs/dbraw/zinc/58/02/70/573580270.db2.gz ZUHGOFPYNKBGQY-UHFFFAOYSA-N 0 0 183.232 0.905 10 0 ACAERN Cc1nsc(-n2cncn2)n1 83650246 573580298 /nfs/dbraw/zinc/58/02/98/573580298.db2.gz MWHHDVXSAVBDQA-UHFFFAOYSA-N 0 0 167.197 0.427 10 0 ACAERN COc1occc1[C@@H]([NH3+])C(=O)[O-] 238440997 573580306 /nfs/dbraw/zinc/58/03/06/573580306.db2.gz VCLLYSFJLKVNBL-RXMQYKEDSA-N 0 0 171.152 0.373 10 0 ACAERN CNc1nc(CCOC)ns1 83646220 573580336 /nfs/dbraw/zinc/58/03/36/573580336.db2.gz HHLAVANLMBWABU-UHFFFAOYSA-N 0 0 173.241 0.769 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)[C@H](O)CC 308401214 573580340 /nfs/dbraw/zinc/58/03/40/573580340.db2.gz HCCOUJYGOJRTHD-BWZBUEFSSA-N 0 0 187.239 0.051 10 0 ACAERN O=C([O-])[C@]1([C@H]2CCCOC2)CC[NH2+]C1 224940708 573580350 /nfs/dbraw/zinc/58/03/50/573580350.db2.gz BDQGVMMMZIYJFG-WCBMZHEXSA-N 0 0 199.250 0.477 10 0 ACAERN CC[C@H](CO)Nc1ncns1 83652893 573580363 /nfs/dbraw/zinc/58/03/63/573580363.db2.gz HJHBEKMKZCULRE-RXMQYKEDSA-N 0 0 173.241 0.721 10 0 ACAERN Cc1ccnn1CO 144400391 573580391 /nfs/dbraw/zinc/58/03/91/573580391.db2.gz QFDJCCFPIBSTAI-UHFFFAOYSA-N 0 0 112.132 0.141 10 0 ACAERN CC(C)([NH2+]CCN)C(C)(C)C(=O)[O-] 83644503 573580436 /nfs/dbraw/zinc/58/04/36/573580436.db2.gz ABZXMQOIVYIOMU-UHFFFAOYSA-N 0 0 188.271 0.424 10 0 ACAERN Nc1cc([C@@H]2CCSC2)n[nH]c1=O 259517609 573580477 /nfs/dbraw/zinc/58/04/77/573580477.db2.gz SMLWPJMJOWEEHH-RXMQYKEDSA-N 0 0 197.263 0.985 10 0 ACAERN CC(=O)[C@@H]1C[C@@H](C)CNC1=O 144317565 573580485 /nfs/dbraw/zinc/58/04/85/573580485.db2.gz XJPMPSDTSDFHIW-VDTYLAMSSA-N 0 0 155.197 0.348 10 0 ACAERN CC(=O)[C@@H]1C[C@H](C)CNC1=O 144317367 573580510 /nfs/dbraw/zinc/58/05/10/573580510.db2.gz XJPMPSDTSDFHIW-FSPLSTOPSA-N 0 0 155.197 0.348 10 0 ACAERN C[C@H](CO)Nc1ncns1 83652971 573580532 /nfs/dbraw/zinc/58/05/32/573580532.db2.gz KGGCEHFFNPDXFY-SCSAIBSYSA-N 0 0 159.214 0.331 10 0 ACAERN O=C1CO[C@H]2CCCC[C@]12O 144319979 573580560 /nfs/dbraw/zinc/58/05/60/573580560.db2.gz VQBWFJTYZZHYNL-YUMQZZPRSA-N 0 0 156.181 0.259 10 0 ACAERN C[C@@]12CC[C@@H](CC1=O)[C@@H]2O 238445603 573580576 /nfs/dbraw/zinc/58/05/76/573580576.db2.gz KAEXICQVXOICQS-APQOSEDMSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@H]1CCCC[C@]12NCC(=O)NC2=O 238440453 573580604 /nfs/dbraw/zinc/58/06/04/573580604.db2.gz NWXURILXCDOMOM-XVKPBYJWSA-N 0 0 196.250 0.181 10 0 ACAERN C[C@@H]1CC([NH3+])(C(=O)[O-])C[C@@H](C)O1 107406895 573580608 /nfs/dbraw/zinc/58/06/08/573580608.db2.gz NHINTDAOKVOZJT-PHDIDXHHSA-N 0 0 173.212 0.356 10 0 ACAERN CCCOC(=O)[C@H]1CSCCN1 126542952 573580678 /nfs/dbraw/zinc/58/06/78/573580678.db2.gz RQBRXGMNORQKIJ-SSDOTTSWSA-N 0 0 189.280 0.645 10 0 ACAERN COC(=O)CNc1ncns1 83652321 573580746 /nfs/dbraw/zinc/58/07/46/573580746.db2.gz VWAIONGMXSRDMS-UHFFFAOYSA-N 0 0 173.197 0.123 10 0 ACAERN CC(C)([NH2+][C@H]1CCC[C@H]1O)C(=O)[O-] 83644226 573580907 /nfs/dbraw/zinc/58/09/07/573580907.db2.gz HGIRRWAJUPQDPW-NKWVEPMBSA-N 0 0 187.239 0.353 10 0 ACAERN CNc1nc(-c2ccn(C)n2)ns1 83646291 573580765 /nfs/dbraw/zinc/58/07/65/573580765.db2.gz WNLIHDRKOUXADO-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN Nc1cc([C@H]2CCSC2)n[nH]c1=O 259517611 573580827 /nfs/dbraw/zinc/58/08/27/573580827.db2.gz SMLWPJMJOWEEHH-YFKPBYRVSA-N 0 0 197.263 0.985 10 0 ACAERN C[C@H]1C/C1=C\CO 238440957 573580875 /nfs/dbraw/zinc/58/08/75/573580875.db2.gz BNJIFQUPAKMKLX-KDXUVAGDSA-N 0 0 98.145 0.945 10 0 ACAERN COC[C@H](C)[C@H](C)Nc1cnnn1C 308639450 573581019 /nfs/dbraw/zinc/58/10/19/573581019.db2.gz CHYXDDLKTNPCAH-YUMQZZPRSA-N 0 0 198.270 0.898 10 0 ACAERN NC(=O)S(=O)(=O)C1CCCCC1 259114737 573583437 /nfs/dbraw/zinc/58/34/37/573583437.db2.gz BEVHCLBFYQYCEO-UHFFFAOYSA-N 0 0 191.252 0.813 10 0 ACAERN COC[C@@](C)(O)[C@@H]1CCCOC1 224952480 573583439 /nfs/dbraw/zinc/58/34/39/573583439.db2.gz LVHZRSYECDSTLQ-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN CC(=O)CNc1ccc(C)nn1 259114953 573581060 /nfs/dbraw/zinc/58/10/60/573581060.db2.gz BPFLEABWSXLPEG-UHFFFAOYSA-N 0 0 165.196 0.786 10 0 ACAERN CCc1nc([C@@H]([NH3+])CC(=O)[O-])[nH]c1C 258803504 573581075 /nfs/dbraw/zinc/58/10/75/573581075.db2.gz XCGALZHCUSXMDN-LURJTMIESA-N 0 0 197.238 0.755 10 0 ACAERN COc1occc1[C@H]([NH3+])C(=O)[O-] 238441191 573581141 /nfs/dbraw/zinc/58/11/41/573581141.db2.gz VCLLYSFJLKVNBL-YFKPBYRVSA-N 0 0 171.152 0.373 10 0 ACAERN O=C1CC[C@@H](CNc2ncns2)N1 83669273 573583444 /nfs/dbraw/zinc/58/34/44/573583444.db2.gz MCAJWMVJWWXRFV-YFKPBYRVSA-N 0 0 198.251 0.229 10 0 ACAERN O=C1NC[C@H]([C@@H]2CCSC2)O1 258066218 573581161 /nfs/dbraw/zinc/58/11/61/573581161.db2.gz ATRLMCCQYZXMTL-PHDIDXHHSA-N 0 0 173.237 0.848 10 0 ACAERN C[C@@]12O[C@]1(C)[C@@H]1COC[C@@H]1C2=O 238440596 573581172 /nfs/dbraw/zinc/58/11/72/573581172.db2.gz CAZSGOMIUQZFNO-LWIVVEGESA-N 0 0 168.192 0.379 10 0 ACAERN C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)C(N)=O 238445633 573581238 /nfs/dbraw/zinc/58/12/38/573581238.db2.gz UQIFABUHTQIORH-QUNWWBBNSA-N 0 0 181.235 0.867 10 0 ACAERN CCOc1ns[nH]c1=O 144342764 573581248 /nfs/dbraw/zinc/58/12/48/573581248.db2.gz WTUHODURKNXYTR-UHFFFAOYSA-N 0 0 146.171 0.230 10 0 ACAERN C[C@@H](O)[C@@](C)(O)c1ccncc1 238440998 573581249 /nfs/dbraw/zinc/58/12/49/573581249.db2.gz LPBNEPYMKYPURT-VXNVDRBHSA-N 0 0 167.208 0.670 10 0 ACAERN O=C([O-])[C@@]1([C@H]2CCCOC2)CC[NH2+]C1 224940671 573581278 /nfs/dbraw/zinc/58/12/78/573581278.db2.gz BDQGVMMMZIYJFG-WPRPVWTQSA-N 0 0 199.250 0.477 10 0 ACAERN O=C(OCC1=COCCO1)C1CC1 308402370 573581334 /nfs/dbraw/zinc/58/13/34/573581334.db2.gz JILNKZQUQVPNMH-UHFFFAOYSA-N 0 0 184.191 0.828 10 0 ACAERN Clc1nc(-c2nc[nH]n2)ns1 83645907 573581374 /nfs/dbraw/zinc/58/13/74/573581374.db2.gz JAYYTTIZZKOXPH-UHFFFAOYSA-N 0 0 187.615 0.977 10 0 ACAERN C[C@H](O)c1cccc(=O)c(O)c1 238440968 573581386 /nfs/dbraw/zinc/58/13/86/573581386.db2.gz HIFLSIWHHFDECF-LURJTMIESA-N 0 0 166.176 0.806 10 0 ACAERN NC(=O)CNc1nc(C2CC2)ns1 83652045 573581419 /nfs/dbraw/zinc/58/14/19/573581419.db2.gz HLNFHMLQGKSIQI-UHFFFAOYSA-N 0 0 198.251 0.313 10 0 ACAERN COC(=O)[C@@H]1COCc2c1ncn2C 259516262 573581438 /nfs/dbraw/zinc/58/14/38/573581438.db2.gz CNQNETOYVNIZBL-ZCFIWIBFSA-N 0 0 196.206 0.207 10 0 ACAERN CC(C)([NH3+])C(C)(C)c1n[nH]c(=O)[n-]1 83643822 573581478 /nfs/dbraw/zinc/58/14/78/573581478.db2.gz GBRLLHLQWBSTPQ-UHFFFAOYSA-N 0 0 184.243 0.113 10 0 ACAERN CCC1=C(C)/C(=C/C(=O)OC)NC1=O 308404071 573581506 /nfs/dbraw/zinc/58/15/06/573581506.db2.gz ZYDPORYXDZZXIU-YVMONPNESA-N 0 0 195.218 0.900 10 0 ACAERN CC(=O)C[C@H]1C=CCO1 144460600 573581519 /nfs/dbraw/zinc/58/15/19/573581519.db2.gz AEJCBANCTMGQHU-SSDOTTSWSA-N 0 0 126.155 0.921 10 0 ACAERN Cc1cc(C)c(C=O)c(C)n1 238445547 573581538 /nfs/dbraw/zinc/58/15/38/573581538.db2.gz BXURKKIPEWBKFH-WEVVVXLNSA-N 0 0 149.193 0.405 10 0 ACAERN CC(=O)Nc1cc(C)cc(CO)n1 144352779 573581541 /nfs/dbraw/zinc/58/15/41/573581541.db2.gz ADLBAYRCTYUMAI-UHFFFAOYSA-N 0 0 180.207 0.841 10 0 ACAERN CN1C(=O)C[C@H](CO)C1(C)C 259114645 573581546 /nfs/dbraw/zinc/58/15/46/573581546.db2.gz BRPWQYPFEVPQJL-ZCFIWIBFSA-N 0 0 157.213 0.236 10 0 ACAERN C[C@@H](O)[C@@](C)(O)c1ccccn1 238440969 573581566 /nfs/dbraw/zinc/58/15/66/573581566.db2.gz MXPAXMXVYSBSAV-VXNVDRBHSA-N 0 0 167.208 0.670 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+]1CCC[C@@H]1C(=O)[O-] 687951801 573581571 /nfs/dbraw/zinc/58/15/71/573581571.db2.gz ISBCCZYGKOHAOT-HLTSFMKQSA-N 0 0 199.250 0.570 10 0 ACAERN COC(=O)[C@H](C(C)=O)N1CCCCC1 308403268 573581633 /nfs/dbraw/zinc/58/16/33/573581633.db2.gz DGYILXXTNVZQDE-VIFPVBQESA-N 0 0 199.250 0.603 10 0 ACAERN CC(C)([NH2+][C@H]1CCC[C@@H]1O)C(=O)[O-] 83644222 573581661 /nfs/dbraw/zinc/58/16/61/573581661.db2.gz HGIRRWAJUPQDPW-BQBZGAKWSA-N 0 0 187.239 0.353 10 0 ACAERN Cc1nsc(-n2cc(C)c(N)n2)n1 83649366 573581666 /nfs/dbraw/zinc/58/16/66/573581666.db2.gz AYEKLULHNKKZGT-UHFFFAOYSA-N 0 0 195.251 0.923 10 0 ACAERN CC(=O)CNC(=O)Nc1ccco1 258804315 573581670 /nfs/dbraw/zinc/58/16/70/573581670.db2.gz YEKACNXEPUDXFR-UHFFFAOYSA-N 0 0 182.179 0.990 10 0 ACAERN CC(C)C[C@@H]1CN(C)C(=O)C(=O)N1C 258807360 573581733 /nfs/dbraw/zinc/58/17/33/573581733.db2.gz NTJAASJPEVSMIJ-MRVPVSSYSA-N 0 0 198.266 0.332 10 0 ACAERN CCN(C[C@H](C)O)C(=O)[C@H](C)OC 308403165 573581769 /nfs/dbraw/zinc/58/17/69/573581769.db2.gz IEAPWAXYJAOYFF-YUMQZZPRSA-N 0 0 189.255 0.251 10 0 ACAERN COC(=O)CCC(=O)N1CC[C@@H]1C 308403528 573581776 /nfs/dbraw/zinc/58/17/76/573581776.db2.gz IKSUIFZQWXBNOR-ZETCQYMHSA-N 0 0 185.223 0.560 10 0 ACAERN C/C(C(=O)[O-])=C1\CC[N@@H+](C)C1 86716787 573581825 /nfs/dbraw/zinc/58/18/25/573581825.db2.gz JVCKZKJXVQWVNI-SREVYHEPSA-N 0 0 155.197 0.723 10 0 ACAERN CCC[C@@](C)(CO)NC(=O)NOC 308403148 573581828 /nfs/dbraw/zinc/58/18/28/573581828.db2.gz IDFGVAGZCYXUEO-QMMMGPOBSA-N 0 0 190.243 0.398 10 0 ACAERN C[C@H]1CC([NH3+])(C(=O)[O-])C[C@H](C)O1 107406893 573581857 /nfs/dbraw/zinc/58/18/57/573581857.db2.gz NHINTDAOKVOZJT-WDSKDSINSA-N 0 0 173.212 0.356 10 0 ACAERN COC[C@@H](C)[C@@H](C)NC(=O)[C@H](C)O 308402442 573581966 /nfs/dbraw/zinc/58/19/66/573581966.db2.gz JKOIIEUFCRCYJD-PRJMDXOYSA-N 0 0 189.255 0.154 10 0 ACAERN COCCCNc1ncns1 83652673 573581970 /nfs/dbraw/zinc/58/19/70/573581970.db2.gz KBSRLINYOLFRET-UHFFFAOYSA-N 0 0 173.241 0.987 10 0 ACAERN CC(=O)CCN(C)C(=O)C1COC1 308403163 573583479 /nfs/dbraw/zinc/58/34/79/573583479.db2.gz IDXGLQJVLPKVDV-UHFFFAOYSA-N 0 0 185.223 0.070 10 0 ACAERN C=C1C=C(C)C(=O)N1 238445493 573581985 /nfs/dbraw/zinc/58/19/85/573581985.db2.gz QLBAWPOSZIUEAQ-UHFFFAOYSA-N 0 0 109.128 0.576 10 0 ACAERN CN(c1ccc[nH]1)[C@@H](CO)CCO 258804706 573582012 /nfs/dbraw/zinc/58/20/12/573582012.db2.gz UHARYDLVFCSGHR-MRVPVSSYSA-N 0 0 184.239 0.194 10 0 ACAERN O=C(OCC1=COCCO1)C(F)F 308403368 573582019 /nfs/dbraw/zinc/58/20/19/573582019.db2.gz KAWQZIAVCRRBNO-UHFFFAOYSA-N 0 0 194.133 0.683 10 0 ACAERN CNc1nc(-c2nc[nH]n2)ns1 83646099 573582058 /nfs/dbraw/zinc/58/20/58/573582058.db2.gz NPKLQSPYQNUTAS-UHFFFAOYSA-N 0 0 182.212 0.365 10 0 ACAERN Cc1nsc(-n2cc(N)cn2)n1 83649354 573582063 /nfs/dbraw/zinc/58/20/63/573582063.db2.gz IWFMRATWTFETMZ-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN COc1c[nH]c(C=O)c1OC 238442425 573583487 /nfs/dbraw/zinc/58/34/87/573583487.db2.gz GDOPLHMYTCVGQY-UHFFFAOYSA-N 0 0 155.153 0.844 10 0 ACAERN COC(=O)C1(c2nc(C)no2)CC1 86712381 573582074 /nfs/dbraw/zinc/58/20/74/573582074.db2.gz ZQEMMSPETWIVJY-UHFFFAOYSA-N 0 0 182.179 0.583 10 0 ACAERN CCN(C[C@H](C)O)C(=O)[C@@H](C)OC 308403164 573582090 /nfs/dbraw/zinc/58/20/90/573582090.db2.gz IEAPWAXYJAOYFF-JGVFFNPUSA-N 0 0 189.255 0.251 10 0 ACAERN Cc1nsc(NCCC(N)=O)n1 83648052 573582168 /nfs/dbraw/zinc/58/21/68/573582168.db2.gz USNNIZRKQHEPGN-UHFFFAOYSA-N 0 0 186.240 0.134 10 0 ACAERN CCC(CC)NC(=O)[C@@H](O)COC 308403430 573582200 /nfs/dbraw/zinc/58/22/00/573582200.db2.gz IGOKPBSDTQTWSM-QMMMGPOBSA-N 0 0 189.255 0.299 10 0 ACAERN Nc1cnnc(C[C@@H]2CCCO2)c1 258066510 573582209 /nfs/dbraw/zinc/58/22/09/573582209.db2.gz VOIDTPIOFHONBA-VIFPVBQESA-N 0 0 179.223 0.780 10 0 ACAERN CC1(C)NC(=O)NC(=O)C1(C)C 83643800 573582254 /nfs/dbraw/zinc/58/22/54/573582254.db2.gz IKTJJOJOUQRNRU-UHFFFAOYSA-N 0 0 170.212 0.631 10 0 ACAERN O=C1CCN(c2ncns2)CC1 83651452 573582357 /nfs/dbraw/zinc/58/23/57/573582357.db2.gz XYBDIHVEOJWSKE-UHFFFAOYSA-N 0 0 183.236 0.707 10 0 ACAERN CC(=O)c1ccc(-n2cncn2)nc1 124688976 573582387 /nfs/dbraw/zinc/58/23/87/573582387.db2.gz AAPAFUQJDLYDQO-UHFFFAOYSA-N 0 0 188.190 0.865 10 0 ACAERN O=C(OCCN1CC1)c1cncs1 308402049 573582400 /nfs/dbraw/zinc/58/24/00/573582400.db2.gz JAFDUMBYPZOJBO-UHFFFAOYSA-N 0 0 198.247 0.616 10 0 ACAERN COC(=O)[C@@H](C)Nc1ncns1 83653000 573582406 /nfs/dbraw/zinc/58/24/06/573582406.db2.gz WCWMGFRYTPYAOJ-SCSAIBSYSA-N 0 0 187.224 0.512 10 0 ACAERN COC[C@@H](C)[C@@H](C)Nc1cnnn1C 308639447 573582407 /nfs/dbraw/zinc/58/24/07/573582407.db2.gz CHYXDDLKTNPCAH-HTQZYQBOSA-N 0 0 198.270 0.898 10 0 ACAERN C[C@@H](CO)Nc1ncns1 83652968 573582421 /nfs/dbraw/zinc/58/24/21/573582421.db2.gz KGGCEHFFNPDXFY-BYPYZUCNSA-N 0 0 159.214 0.331 10 0 ACAERN OCc1nc(-c2ccc(F)cn2)no1 86708258 573582438 /nfs/dbraw/zinc/58/24/38/573582438.db2.gz ASKAWEXTQQTBKL-UHFFFAOYSA-N 0 0 195.153 0.763 10 0 ACAERN COC[C@H](C)[C@H](C)NC(=O)[C@@H](C)O 308402432 573583515 /nfs/dbraw/zinc/58/35/15/573583515.db2.gz JKOIIEUFCRCYJD-BIIVOSGPSA-N 0 0 189.255 0.154 10 0 ACAERN CCCC1([C@H]([NH3+])C(=O)[O-])COC1 258803263 573582557 /nfs/dbraw/zinc/58/25/57/573582557.db2.gz WXZQTJQXFYFCEW-ZCFIWIBFSA-N 0 0 173.212 0.215 10 0 ACAERN C[C@@H](O)[C@@](C)(O)C(F)(F)F 238440633 573582569 /nfs/dbraw/zinc/58/25/69/573582569.db2.gz XWUYXCJSDRUXHC-QWWZWVQMSA-N 0 0 158.119 0.681 10 0 ACAERN O=C([O-])[C@@]1([C@@H]2CCCOC2)CC[NH2+]C1 224940581 573582595 /nfs/dbraw/zinc/58/25/95/573582595.db2.gz BDQGVMMMZIYJFG-SCZZXKLOSA-N 0 0 199.250 0.477 10 0 ACAERN CCN(CCO)c1ncns1 83671472 573583526 /nfs/dbraw/zinc/58/35/26/573583526.db2.gz QARJBYRQQQWZPR-UHFFFAOYSA-N 0 0 173.241 0.357 10 0 ACAERN COC[C@@H](C)Nc1ncns1 83652164 573582611 /nfs/dbraw/zinc/58/26/11/573582611.db2.gz YRQNRDKFKMHNOG-RXMQYKEDSA-N 0 0 173.241 0.985 10 0 ACAERN CC(C)([NH2+][C@@H]1CCC[C@H]1O)C(=O)[O-] 83644224 573582631 /nfs/dbraw/zinc/58/26/31/573582631.db2.gz HGIRRWAJUPQDPW-RNFRBKRXSA-N 0 0 187.239 0.353 10 0 ACAERN CCO[C@@H]1C[C@@H]1[C@@H](O)c1cn(C)cn1 689908484 573582771 /nfs/dbraw/zinc/58/27/71/573582771.db2.gz OSJIREFPICHHGS-FXBDTBDDSA-N 0 0 196.250 0.879 10 0 ACAERN CCC[C@@H]1C[C@@]1(NC=O)C(=O)OCC 238275101 573582775 /nfs/dbraw/zinc/58/27/75/573582775.db2.gz PIYLNRKEVTZECN-SCZZXKLOSA-N 0 0 199.250 0.854 10 0 ACAERN COC[C@@H](C)[C@H](C)NC(=O)[C@H](C)O 308402436 573582840 /nfs/dbraw/zinc/58/28/40/573582840.db2.gz JKOIIEUFCRCYJD-CSMHCCOUSA-N 0 0 189.255 0.154 10 0 ACAERN Cc1nc(C2(CO)COC2)cs1 259116120 573582994 /nfs/dbraw/zinc/58/29/94/573582994.db2.gz BPBXCFFQADGAIQ-UHFFFAOYSA-N 0 0 185.248 0.712 10 0 ACAERN COC(=O)C1(c2nnc(C)[nH]2)CC1 86712434 573583000 /nfs/dbraw/zinc/58/30/00/573583000.db2.gz WFACGFJGQUKSMA-UHFFFAOYSA-N 0 0 181.195 0.318 10 0 ACAERN O[C@H]1CCN(c2ncns2)C1 83671640 573583035 /nfs/dbraw/zinc/58/30/35/573583035.db2.gz NOKHLPJIFJZDRL-YFKPBYRVSA-N 0 0 171.225 0.109 10 0 ACAERN CCC[C@](C)(CO)NC(=O)NOC 308403147 573583042 /nfs/dbraw/zinc/58/30/42/573583042.db2.gz IDFGVAGZCYXUEO-MRVPVSSYSA-N 0 0 190.243 0.398 10 0 ACAERN CNC(=O)[C@H](C)Nc1ncns1 83654308 573583075 /nfs/dbraw/zinc/58/30/75/573583075.db2.gz WYVUJUJMPRCVOY-BYPYZUCNSA-N 0 0 186.240 0.085 10 0 ACAERN CC[C@@H](OC(=O)C1CC1)C(=O)OC 308402659 573583094 /nfs/dbraw/zinc/58/30/94/573583094.db2.gz HUSVBSBAUQVKJI-SSDOTTSWSA-N 0 0 186.207 0.891 10 0 ACAERN CC(C)N1C(=O)OC[C@@H]1CCO 258411775 573583116 /nfs/dbraw/zinc/58/31/16/573583116.db2.gz ZPWLQKPTDKUIAC-ZETCQYMHSA-N 0 0 173.212 0.598 10 0 ACAERN C[C@@H]1C(=O)O[C@@](C)(C(N)=O)[C@@H]1C 238442396 573583123 /nfs/dbraw/zinc/58/31/23/573583123.db2.gz YYNVOYAHUUMZCH-CPDSJTNBSA-N 0 0 171.196 0.059 10 0 ACAERN Cc1cnc(NC(=O)N(C)C)cn1 242550907 573583128 /nfs/dbraw/zinc/58/31/28/573583128.db2.gz CBAZPJARRTYIPX-UHFFFAOYSA-N 0 0 180.211 0.879 10 0 ACAERN COC(=O)C1(c2nc[nH]n2)CC1 86712447 573583187 /nfs/dbraw/zinc/58/31/87/573583187.db2.gz VYLFVVHRRYPHDO-UHFFFAOYSA-N 0 0 167.168 0.009 10 0 ACAERN c1ncn(-c2nc(C3CC3)ns2)n1 83676001 573583197 /nfs/dbraw/zinc/58/31/97/573583197.db2.gz ZARVGPHBFIOYKN-UHFFFAOYSA-N 0 0 193.235 0.996 10 0 ACAERN C[C@H](O)C1(CC(C)(CO)CO)CC1 308403361 573583224 /nfs/dbraw/zinc/58/32/24/573583224.db2.gz JZNBSFKXJCIYBW-QMMMGPOBSA-N 0 0 188.267 0.528 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+]1CCC[C@@H]1C(=O)[O-] 687951814 573583273 /nfs/dbraw/zinc/58/32/73/573583273.db2.gz ISBCCZYGKOHAOT-IWSPIJDZSA-N 0 0 199.250 0.570 10 0 ACAERN COCCOc1c(C)occc1=O 308403483 573583278 /nfs/dbraw/zinc/58/32/78/573583278.db2.gz IJJXLAQBIYLXMO-UHFFFAOYSA-N 0 0 184.191 0.973 10 0 ACAERN CN(CC[C@@H]([NH3+])C(=O)[O-])c1cc[nH]c1 258807398 573583296 /nfs/dbraw/zinc/58/32/96/573583296.db2.gz BEAUHFCEXVAAHL-MRVPVSSYSA-N 0 0 197.238 0.253 10 0 ACAERN CC(=O)CC(=O)N(C)c1ccc[nH]1 258802446 573583303 /nfs/dbraw/zinc/58/33/03/573583303.db2.gz ABUHXRXQILXYRU-UHFFFAOYSA-N 0 0 180.207 0.957 10 0 ACAERN COC[C@@H](C)N1Cc2cncnc2C1 585332327 573583560 /nfs/dbraw/zinc/58/35/60/573583560.db2.gz RZVOHSIMOJFRON-MRVPVSSYSA-N 0 0 193.250 0.827 10 0 ACAERN COC(=O)[C@@H]1CCC[S@](=O)CC1 259516357 573583373 /nfs/dbraw/zinc/58/33/73/573583373.db2.gz CPOQHOBWFLEIAD-KRTXAFLBSA-N 0 0 190.264 0.708 10 0 ACAERN CCC(CC)NC(=O)[C@H](O)COC 308403429 573583410 /nfs/dbraw/zinc/58/34/10/573583410.db2.gz IGOKPBSDTQTWSM-MRVPVSSYSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@@H](O)C1(CC(C)(CO)CO)CC1 308403360 573584621 /nfs/dbraw/zinc/58/46/21/573584621.db2.gz JZNBSFKXJCIYBW-MRVPVSSYSA-N 0 0 188.267 0.528 10 0 ACAERN CC(C)NC(=O)[C@@H](CO)C(C)C 258804909 573585103 /nfs/dbraw/zinc/58/51/03/573585103.db2.gz SZTHIYMEBMNKGS-QMMMGPOBSA-N 0 0 173.256 0.776 10 0 ACAERN C[C@H](O)CCNc1ncns1 83669535 573584464 /nfs/dbraw/zinc/58/44/64/573584464.db2.gz KAXONXJUEVKRRR-YFKPBYRVSA-N 0 0 173.241 0.721 10 0 ACAERN COc1nc(Cl)c2c(n1)CNC2 259519777 573584469 /nfs/dbraw/zinc/58/44/69/573584469.db2.gz SORHYIVBTFALEW-UHFFFAOYSA-N 0 0 185.614 0.742 10 0 ACAERN Cc1[nH]c(=O)nc2c1N[C@@H](C)CN2 238445698 573584475 /nfs/dbraw/zinc/58/44/75/573584475.db2.gz PYIPUDVDZHTBIU-BYPYZUCNSA-N 0 0 180.211 0.304 10 0 ACAERN C[C@H](O)COc1cccnc1 83676617 573584487 /nfs/dbraw/zinc/58/44/87/573584487.db2.gz RPPDCELOLXKDCX-ZETCQYMHSA-N 0 0 153.181 0.841 10 0 ACAERN C[C@H]1CNCc2nnc(C3CC3)n21 238442540 573584500 /nfs/dbraw/zinc/58/45/00/573584500.db2.gz SMYLQRRULOEDCK-LURJTMIESA-N 0 0 178.239 0.820 10 0 ACAERN C/C=C/C(=O)N[C@H](CC)C(=O)OC 215277144 573584505 /nfs/dbraw/zinc/58/45/05/573584505.db2.gz KEPIGSHGZXEWMV-PTYLAXBQSA-N 0 0 185.223 0.630 10 0 ACAERN O=C1CC[C@@H](Nc2ncns2)CN1 83668908 573584528 /nfs/dbraw/zinc/58/45/28/573584528.db2.gz ITLFKLWTBOAVEO-RXMQYKEDSA-N 0 0 198.251 0.229 10 0 ACAERN OCCSc1ncns1 83669856 573584540 /nfs/dbraw/zinc/58/45/40/573584540.db2.gz LCNXFTWPBDNLBM-UHFFFAOYSA-N 0 0 162.239 0.623 10 0 ACAERN CN(c1ccc[nH]1)[C@H](CO)CCO 258804709 573584550 /nfs/dbraw/zinc/58/45/50/573584550.db2.gz UHARYDLVFCSGHR-QMMMGPOBSA-N 0 0 184.239 0.194 10 0 ACAERN COC[C@H](C)[C@@H](C)NC(=O)[C@@H](C)O 308402449 573584551 /nfs/dbraw/zinc/58/45/51/573584551.db2.gz JKOIIEUFCRCYJD-XLPZGREQSA-N 0 0 189.255 0.154 10 0 ACAERN C[C@H](O)COc1cccnc1N 83676052 573584611 /nfs/dbraw/zinc/58/46/11/573584611.db2.gz YYWDKQXXKUGSSA-LURJTMIESA-N 0 0 168.196 0.423 10 0 ACAERN Cc1ccc(OC[C@@H](C)O)c(N)n1 83676113 573584628 /nfs/dbraw/zinc/58/46/28/573584628.db2.gz LIRKFJREWBBWPE-SSDOTTSWSA-N 0 0 182.223 0.732 10 0 ACAERN Nc1cnnc(C[C@H]2CCCO2)c1 258066506 573584639 /nfs/dbraw/zinc/58/46/39/573584639.db2.gz VOIDTPIOFHONBA-SECBINFHSA-N 0 0 179.223 0.780 10 0 ACAERN Nc1cccnc1O[C@H]1CCOC1=O 259517009 573584659 /nfs/dbraw/zinc/58/46/59/573584659.db2.gz KRLIRNAYJGCYMV-ZETCQYMHSA-N 0 0 194.190 0.358 10 0 ACAERN Nc1cccnc1O[C@@H]1CCOC1=O 259517008 573584668 /nfs/dbraw/zinc/58/46/68/573584668.db2.gz KRLIRNAYJGCYMV-SSDOTTSWSA-N 0 0 194.190 0.358 10 0 ACAERN O=C1N=NC(c2ccc(F)cn2)N1 86708559 573584702 /nfs/dbraw/zinc/58/47/02/573584702.db2.gz LTVDPNRZAUJJCR-UHFFFAOYSA-N 0 0 180.142 0.711 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ncns1 83654311 573584729 /nfs/dbraw/zinc/58/47/29/573584729.db2.gz WYVUJUJMPRCVOY-SCSAIBSYSA-N 0 0 186.240 0.085 10 0 ACAERN COc1snc(Cl)c1C(N)=O 238442204 573584751 /nfs/dbraw/zinc/58/47/51/573584751.db2.gz FDRNSFIBFHMRMD-UHFFFAOYSA-N 0 0 192.627 0.904 10 0 ACAERN COc1c[nH]c(CNC(C)=O)n1 238442443 573584784 /nfs/dbraw/zinc/58/47/84/573584784.db2.gz DUYFTVHRXSLCAC-UHFFFAOYSA-N 0 0 169.184 0.054 10 0 ACAERN O[C@H](CNc1ncns1)C1CC1 83668852 573584804 /nfs/dbraw/zinc/58/48/04/573584804.db2.gz PWQZHBLFSDSFEN-ZCFIWIBFSA-N 0 0 185.252 0.721 10 0 ACAERN COC[C@](C)(O)[C@@H]1CCCOC1 224952513 573584852 /nfs/dbraw/zinc/58/48/52/573584852.db2.gz LVHZRSYECDSTLQ-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN COC(=O)[C@H]1CCC[S@](=O)CC1 259516358 573584890 /nfs/dbraw/zinc/58/48/90/573584890.db2.gz CPOQHOBWFLEIAD-MADCSZMMSA-N 0 0 190.264 0.708 10 0 ACAERN OC[C@H]1CCN(c2ncns2)C1 83671603 573584896 /nfs/dbraw/zinc/58/48/96/573584896.db2.gz NGSSLUZWDCCYFB-LURJTMIESA-N 0 0 185.252 0.357 10 0 ACAERN O=C1NCCC[C@H]1Nc1ncns1 83668319 573585126 /nfs/dbraw/zinc/58/51/26/573585126.db2.gz VWEYHHQQGXGVAJ-RXMQYKEDSA-N 0 0 198.251 0.229 10 0 ACAERN Cc1cn(-c2ncns2)nc1N 83671754 573584948 /nfs/dbraw/zinc/58/49/48/573584948.db2.gz UEDPLHIEJZXOKF-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN CC(=O)N[C@@H]1C=CO[C@@H](C)C1 238442805 573584953 /nfs/dbraw/zinc/58/49/53/573584953.db2.gz XVSJLPIHAMNKQS-POYBYMJQSA-N 0 0 155.197 0.814 10 0 ACAERN COC[C@H](C)[C@@H](C)NC(=O)[C@H](C)O 308402445 573584972 /nfs/dbraw/zinc/58/49/72/573584972.db2.gz JKOIIEUFCRCYJD-RNJXMRFFSA-N 0 0 189.255 0.154 10 0 ACAERN c1nsc(NCCc2c[nH]cn2)n1 83669729 573585036 /nfs/dbraw/zinc/58/50/36/573585036.db2.gz FVGPPVUQGBEGQT-UHFFFAOYSA-N 0 0 195.251 0.916 10 0 ACAERN COC[C@H](C)N1Cc2cncnc2C1 585332328 573585043 /nfs/dbraw/zinc/58/50/43/573585043.db2.gz RZVOHSIMOJFRON-QMMMGPOBSA-N 0 0 193.250 0.827 10 0 ACAERN CNOCCOc1ccccc1O 258066451 573585055 /nfs/dbraw/zinc/58/50/55/573585055.db2.gz VNSPFPOQNBGPDG-UHFFFAOYSA-N 0 0 183.207 0.922 10 0 ACAERN CCO[C@@H]1C[C@H]1[C@H](O)c1cn(C)cn1 689908485 573585157 /nfs/dbraw/zinc/58/51/57/573585157.db2.gz OSJIREFPICHHGS-QNSHHTMESA-N 0 0 196.250 0.879 10 0 ACAERN O=Cc1noc(-c2ccncc2)n1 258065967 573585158 /nfs/dbraw/zinc/58/51/58/573585158.db2.gz PZRMSPTZQBAHND-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN CCCN(CC)C(=O)COCCO 308403481 573585159 /nfs/dbraw/zinc/58/51/59/573585159.db2.gz IJEYSBKTHADBHH-UHFFFAOYSA-N 0 0 189.255 0.254 10 0 ACAERN Cc1nn(-c2ncns2)c(C)c1N 83671695 573585174 /nfs/dbraw/zinc/58/51/74/573585174.db2.gz ZEOOKGDNSMUFSO-UHFFFAOYSA-N 0 0 195.251 0.923 10 0 ACAERN CC(C)O/C=C/CO 198336566 573585179 /nfs/dbraw/zinc/58/51/79/573585179.db2.gz BVRARRZVDLSCDV-HWKANZROSA-N 0 0 116.160 0.917 10 0 ACAERN CC(C)n1nncc1N 257833348 573585195 /nfs/dbraw/zinc/58/51/95/573585195.db2.gz LBKVPDJYCSVDOH-UHFFFAOYSA-N 0 0 126.163 0.441 10 0 ACAERN O=C1NCCC[C@@H]1Nc1ncns1 83668321 573585222 /nfs/dbraw/zinc/58/52/22/573585222.db2.gz VWEYHHQQGXGVAJ-YFKPBYRVSA-N 0 0 198.251 0.229 10 0 ACAERN CCN(C)c1ncc(C[NH2+]C)cn1 126622086 573585242 /nfs/dbraw/zinc/58/52/42/573585242.db2.gz YSWNHXFVEMQFLB-UHFFFAOYSA-N 0 0 180.255 0.652 10 0 ACAERN C[C@H]1[C@@H](C)[C@@H](CO)[C@@H]1CO 238441822 573585252 /nfs/dbraw/zinc/58/52/52/573585252.db2.gz LVPHMVJORUERAS-ULAWRXDQSA-N 0 0 144.214 0.489 10 0 ACAERN C[C@@H]1C(=O)C(=O)N2CCCC[C@H]12 238442103 573585266 /nfs/dbraw/zinc/58/52/66/573585266.db2.gz WGWSYMFSYIDTIZ-NKWVEPMBSA-N 0 0 167.208 0.586 10 0 ACAERN COC(=O)C1(c2nncn2C)CC1 86712448 573585297 /nfs/dbraw/zinc/58/52/97/573585297.db2.gz VKUJWFJAUPHSSE-UHFFFAOYSA-N 0 0 181.195 0.020 10 0 ACAERN COC1(COC(=O)[C@@H](C)O)CCC1 308403149 573585359 /nfs/dbraw/zinc/58/53/59/573585359.db2.gz IDGZLZXPCFVJEV-SSDOTTSWSA-N 0 0 188.223 0.480 10 0 ACAERN COC(=O)[C@@H]1CCC[S@@](=O)CC1 259516354 573585420 /nfs/dbraw/zinc/58/54/20/573585420.db2.gz CPOQHOBWFLEIAD-JMCQJSRRSA-N 0 0 190.264 0.708 10 0 ACAERN COc1c[nH]c([C@H]([NH3+])C(=O)[O-])c1 238442683 573585433 /nfs/dbraw/zinc/58/54/33/573585433.db2.gz YJWZOCYGDVFTKR-LURJTMIESA-N 0 0 170.168 0.108 10 0 ACAERN c1nsc(NC[C@H]2CCOC2)n1 83653886 573587055 /nfs/dbraw/zinc/58/70/55/573587055.db2.gz DIIVGXZWFBQGDM-ZCFIWIBFSA-N 0 0 185.252 0.987 10 0 ACAERN OC[C@@H]1CCCN1c1ncns1 83671506 573586583 /nfs/dbraw/zinc/58/65/83/573586583.db2.gz DSJGRVXPIGPQHH-LURJTMIESA-N 0 0 185.252 0.499 10 0 ACAERN NO[C@H](CCO)c1ccccc1O 257833646 573586644 /nfs/dbraw/zinc/58/66/44/573586644.db2.gz KLELJZBGMQXJEJ-SECBINFHSA-N 0 0 183.207 0.706 10 0 ACAERN NC(=O)CCOC(=O)C1=CCCC1 308405282 573586702 /nfs/dbraw/zinc/58/67/02/573586702.db2.gz LGKVULGZTZMWHW-UHFFFAOYSA-N 0 0 183.207 0.515 10 0 ACAERN c1cnn(CCNc2ncns2)c1 83654195 573586710 /nfs/dbraw/zinc/58/67/10/573586710.db2.gz GZHMZASQDXUTGU-UHFFFAOYSA-N 0 0 195.251 0.847 10 0 ACAERN CC(C)Cn1cc(N)cc(N)c1=O 257833579 573586712 /nfs/dbraw/zinc/58/67/12/573586712.db2.gz KIAJJLYPZZDXTB-UHFFFAOYSA-N 0 0 181.239 0.669 10 0 ACAERN Nc1cnnn1-c1ccccc1O 257833626 573586717 /nfs/dbraw/zinc/58/67/17/573586717.db2.gz KJRGCHMHMRJTMH-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN CC(C)NC(=O)[C@H](CO)C(C)C 258804908 573586724 /nfs/dbraw/zinc/58/67/24/573586724.db2.gz SZTHIYMEBMNKGS-MRVPVSSYSA-N 0 0 173.256 0.776 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+]1CCC[C@H]1C(=O)[O-] 687951811 573586767 /nfs/dbraw/zinc/58/67/67/573586767.db2.gz ISBCCZYGKOHAOT-HRDYMLBCSA-N 0 0 199.250 0.570 10 0 ACAERN O[C@@H]1CCN(c2ncns2)C1 83671642 573586800 /nfs/dbraw/zinc/58/68/00/573586800.db2.gz NOKHLPJIFJZDRL-RXMQYKEDSA-N 0 0 171.225 0.109 10 0 ACAERN O=C(CNc1ncns1)NC1CC1 83653344 573587116 /nfs/dbraw/zinc/58/71/16/573587116.db2.gz LAXRVFKQULFFQF-UHFFFAOYSA-N 0 0 198.251 0.229 10 0 ACAERN CC(=O)C[C@@H]1CO[C@@H](C)C[C@@H]1O 238445713 573586824 /nfs/dbraw/zinc/58/68/24/573586824.db2.gz DLDJCDJMDMGUCW-YIZRAAEISA-N 0 0 172.224 0.751 10 0 ACAERN O=C1OC[C@H]2CCC[C@H]2N1CCCO 257833729 573586827 /nfs/dbraw/zinc/58/68/27/573586827.db2.gz IAPONFSDJIIEGJ-RKDXNWHRSA-N 0 0 199.250 0.990 10 0 ACAERN C[C@H]1C=C[C@@H]2C(=O)NC(=O)[C@@H]2C1 238442021 573586833 /nfs/dbraw/zinc/58/68/33/573586833.db2.gz ZUHKEZYNLWBJNZ-LYFYHCNISA-N 0 0 165.192 0.471 10 0 ACAERN OC[C@H]1CCCN(c2ncns2)C1 83671426 573586860 /nfs/dbraw/zinc/58/68/60/573586860.db2.gz RAWZMIXLJVTTQA-ZETCQYMHSA-N 0 0 199.279 0.747 10 0 ACAERN COC[C@@H]1C[C@@H](CC(=O)[O-])CC[NH2+]1 257833550 573586919 /nfs/dbraw/zinc/58/69/19/573586919.db2.gz KHFCIRDSJIRCQF-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 ACAERN CC(C)C[C@H]1CN(C)C(=O)C(=O)N1C 258807365 573586920 /nfs/dbraw/zinc/58/69/20/573586920.db2.gz NTJAASJPEVSMIJ-QMMMGPOBSA-N 0 0 198.266 0.332 10 0 ACAERN CCO[C@@H]1C[C@@H]1[C@H](O)c1cn(C)cn1 689908486 573586941 /nfs/dbraw/zinc/58/69/41/573586941.db2.gz OSJIREFPICHHGS-SFGNSQDASA-N 0 0 196.250 0.879 10 0 ACAERN O=C(CO)OCCC[C@@H]1CCCO1 308404395 573586944 /nfs/dbraw/zinc/58/69/44/573586944.db2.gz KTCMRVLZUTVSCG-QMMMGPOBSA-N 0 0 188.223 0.481 10 0 ACAERN OC1CCN(c2ncns2)CC1 83671373 573586946 /nfs/dbraw/zinc/58/69/46/573586946.db2.gz QUPIPFKMPCJSIT-UHFFFAOYSA-N 0 0 185.252 0.499 10 0 ACAERN OC[C@@H]1CCCCN1c1ncns1 83671411 573586958 /nfs/dbraw/zinc/58/69/58/573586958.db2.gz BOSXILODZGMSAJ-ZETCQYMHSA-N 0 0 199.279 0.889 10 0 ACAERN Cc1ccsc1C(N)N 259518152 573587009 /nfs/dbraw/zinc/58/70/09/573587009.db2.gz VQINMEIPWVMHTJ-UHFFFAOYSA-N 0 0 142.227 0.973 10 0 ACAERN C[C@@H](F)[C@](C[NH3+])(C(=O)[O-])C1CC1 257833562 573587012 /nfs/dbraw/zinc/58/70/12/573587012.db2.gz KHPLTOZGLZJSGK-XRGYYRRGSA-N 0 0 175.203 0.784 10 0 ACAERN N=C(N)c1nccc(OCC2CC2)n1 308640023 573588157 /nfs/dbraw/zinc/58/81/57/573588157.db2.gz CQLNIQFBPMBVLT-UHFFFAOYSA-N 0 0 192.222 0.549 10 0 ACAERN O=C(CO)OCCC[C@H]1CCCO1 308404394 573590312 /nfs/dbraw/zinc/59/03/12/573590312.db2.gz KTCMRVLZUTVSCG-MRVPVSSYSA-N 0 0 188.223 0.481 10 0 ACAERN C[C@H](CO)CN1NC2(CCC2)CC1=O 257833769 573588710 /nfs/dbraw/zinc/58/87/10/573588710.db2.gz IBLIBSPHQFCEKW-QMMMGPOBSA-N 0 0 198.266 0.274 10 0 ACAERN N[C@]1(C(=O)[O-])C[C@@H]2CCCC[N@@H+]2C1 107416796 573588324 /nfs/dbraw/zinc/58/83/24/573588324.db2.gz FNMDCTWULAMJEG-IONNQARKSA-N 0 0 184.239 0.027 10 0 ACAERN CCc1nsc(-n2cc(N)cn2)n1 83671684 573588337 /nfs/dbraw/zinc/58/83/37/573588337.db2.gz XQSXSQBNSAXHIV-UHFFFAOYSA-N 0 0 195.251 0.868 10 0 ACAERN C[C@H](CO)CNc1ncns1 83669615 573588376 /nfs/dbraw/zinc/58/83/76/573588376.db2.gz JDOXTFJWXWGIMO-YFKPBYRVSA-N 0 0 173.241 0.578 10 0 ACAERN C[C@@]12CCOC(=O)C1=C(O)C2 238443579 573588390 /nfs/dbraw/zinc/58/83/90/573588390.db2.gz VFCGEYIVGNEZBH-SVRRBLITSA-N 0 0 154.165 0.529 10 0 ACAERN CCOC(=O)[C@@H](O)Cc1ccoc1 130467362 573588394 /nfs/dbraw/zinc/58/83/94/573588394.db2.gz ZPZNNDWXPZLWIP-QMMMGPOBSA-N 0 0 184.191 0.746 10 0 ACAERN C[C@H](O)CN(C)c1ncns1 83671580 573588407 /nfs/dbraw/zinc/58/84/07/573588407.db2.gz TTWPLTDSOPPGFZ-YFKPBYRVSA-N 0 0 173.241 0.355 10 0 ACAERN C[C@@H]1[C@@H](O)C(=O)CC1(C)C 238443437 573588416 /nfs/dbraw/zinc/58/84/16/573588416.db2.gz LUFABYJQLHGTKS-IYSWYEEDSA-N 0 0 142.198 0.982 10 0 ACAERN CC(=O)O[C@]1(C)C[C@@H](C)C1=O 238443169 573588441 /nfs/dbraw/zinc/58/84/41/573588441.db2.gz WYLBPQNIYLMCDE-SVGQVSJJSA-N 0 0 156.181 0.917 10 0 ACAERN CCOC(=O)[C@H](N)c1ccon1 259616080 573588723 /nfs/dbraw/zinc/58/87/23/573588723.db2.gz FIWYKAUUBKBVOQ-ZCFIWIBFSA-N 0 0 170.168 0.238 10 0 ACAERN O=C1CC[C@@H]([C@H]2CCOC2)N1 258503857 573588485 /nfs/dbraw/zinc/58/84/85/573588485.db2.gz KYWTVPOLJLJGPH-BQBZGAKWSA-N 0 0 155.197 0.302 10 0 ACAERN COC[C@H]1C[C@@H](CC(=O)[O-])CC[NH2+]1 257833546 573588503 /nfs/dbraw/zinc/58/85/03/573588503.db2.gz KHFCIRDSJIRCQF-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@H]1C[C@H](O)CC[S@@]1=O 238443670 573588531 /nfs/dbraw/zinc/58/85/31/573588531.db2.gz QVDQSBLRGUFCIC-MYINAIGISA-N 0 0 148.227 0.278 10 0 ACAERN O=C1CC[C@H]([C@@H]2CCOC2)N1 258503879 573588618 /nfs/dbraw/zinc/58/86/18/573588618.db2.gz KYWTVPOLJLJGPH-RNFRBKRXSA-N 0 0 155.197 0.302 10 0 ACAERN O[C@@]1([C@H]2CCCOC2)CCOC1 224953983 573588695 /nfs/dbraw/zinc/58/86/95/573588695.db2.gz YBGSQNWQSYDFGF-IUCAKERBSA-N 0 0 172.224 0.564 10 0 ACAERN O=C1N[C@H]2CS[C@@H]3CCCN1[C@@H]23 96030804 573589629 /nfs/dbraw/zinc/58/96/29/573589629.db2.gz YPHBQXGSQAIZNC-XVMARJQXSA-N 0 0 184.264 0.658 10 0 ACAERN CC(=O)c1cc[nH]c1N 75492575 573589900 /nfs/dbraw/zinc/58/99/00/573589900.db2.gz YZCSIAAKUOXXFQ-UHFFFAOYSA-N 0 0 124.143 0.800 10 0 ACAERN C[C@@]12CCC[C@]1(O)C(=O)C2 238443071 573589435 /nfs/dbraw/zinc/58/94/35/573589435.db2.gz NIQTVOBSSRHZRD-YUMQZZPRSA-N 0 0 140.182 0.881 10 0 ACAERN Cc1[nH+]cc(C(=O)[O-])n1C[C@@H](C)O 83677192 573589443 /nfs/dbraw/zinc/58/94/43/573589443.db2.gz ZNDFORGMEWWMBF-RXMQYKEDSA-N 0 0 184.195 0.271 10 0 ACAERN C[C@@H](CO)N1C(=O)CC(C)(C)C1=O 83686156 573589459 /nfs/dbraw/zinc/58/94/59/573589459.db2.gz LFNIZOZXMRNHMM-LURJTMIESA-N 0 0 185.223 0.152 10 0 ACAERN COC[C@H]1C[C@H](CC(=O)[O-])CC[NH2+]1 257833544 573589502 /nfs/dbraw/zinc/58/95/02/573589502.db2.gz KHFCIRDSJIRCQF-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H](O)Cc1noc([C@H]2CCOC2)n1 258063618 573589508 /nfs/dbraw/zinc/58/95/08/573589508.db2.gz PWUCYGNFMXWPMJ-RQJHMYQMSA-N 0 0 198.222 0.497 10 0 ACAERN O=C1CCC(=O)N2CCSC[C@@H]12 82392730 573589522 /nfs/dbraw/zinc/58/95/22/573589522.db2.gz ADGSTNMXODQACY-LURJTMIESA-N 0 0 185.248 0.293 10 0 ACAERN Cc1nn(C[C@@H](C)O)c(C)c1C=O 83677236 573589523 /nfs/dbraw/zinc/58/95/23/573589523.db2.gz JCGHYJZOFJKRJU-ZCFIWIBFSA-N 0 0 182.223 0.693 10 0 ACAERN CCc1ccc(=O)[nH]c1C(=O)OC 144498591 573589536 /nfs/dbraw/zinc/58/95/36/573589536.db2.gz CWKIYFVZNBWYTC-UHFFFAOYSA-N 0 0 181.191 0.724 10 0 ACAERN C[N@H+](C[C@@H](N)CC(=O)[O-])C(C)(C)C 258811584 573589547 /nfs/dbraw/zinc/58/95/47/573589547.db2.gz BNQGWBKOIZVMJJ-ZETCQYMHSA-N 0 0 188.271 0.519 10 0 ACAERN O=C1CC[C@H]([C@H]2CCOC2)N1 258503873 573590281 /nfs/dbraw/zinc/59/02/81/573590281.db2.gz KYWTVPOLJLJGPH-NKWVEPMBSA-N 0 0 155.197 0.302 10 0 ACAERN C[C@H]1C=CCC(=O)C[C@H]1O 238443388 573589638 /nfs/dbraw/zinc/58/96/38/573589638.db2.gz UZNMFMCQDXVKLR-POYBYMJQSA-N 0 0 140.182 0.903 10 0 ACAERN O=C(CO)CC[C@@H]1CCCC1=O 238684245 573589695 /nfs/dbraw/zinc/58/96/95/573589695.db2.gz GJVMLZYVHNUXFF-ZETCQYMHSA-N 0 0 170.208 0.697 10 0 ACAERN Cc1ccoc1CN[C@@H](C)C(N)=O 126643687 573589719 /nfs/dbraw/zinc/58/97/19/573589719.db2.gz KOIDYTQQMKUJGT-ZETCQYMHSA-N 0 0 182.223 0.551 10 0 ACAERN COc1cc(=O)[nH]c(C)cc1=O 238443611 573589746 /nfs/dbraw/zinc/58/97/46/573589746.db2.gz BCHCWADSRBHKFH-UHFFFAOYSA-N 0 0 167.164 0.052 10 0 ACAERN C[C@@H](O)COC(=O)c1ccc(N)cc1 83677316 573589766 /nfs/dbraw/zinc/58/97/66/573589766.db2.gz YTRGIMVXHHFLOY-SSDOTTSWSA-N 0 0 195.218 0.806 10 0 ACAERN N[C@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@H]21 107416782 573589801 /nfs/dbraw/zinc/58/98/01/573589801.db2.gz ACEKXKOGGIBRKB-IONNQARKSA-N 0 0 184.239 0.027 10 0 ACAERN Cc1[nH+]cc(C(=O)[O-])n1C[C@H](C)O 83677193 573589813 /nfs/dbraw/zinc/58/98/13/573589813.db2.gz ZNDFORGMEWWMBF-YFKPBYRVSA-N 0 0 184.195 0.271 10 0 ACAERN CCO[C@H](C)CNC(=O)[C@@H](O)CC 308404316 573589814 /nfs/dbraw/zinc/58/98/14/573589814.db2.gz IUOMMAMLKQCEKX-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN C[NH2+][C@H](/C=C/C(=O)[O-])c1cccnc1 259518520 573589871 /nfs/dbraw/zinc/58/98/71/573589871.db2.gz TZKFJMOZZOLSLM-XNPJLODASA-N 0 0 192.218 0.983 10 0 ACAERN C[C@@]12CCC[C@]1(O)OCC2=O 238443141 573589943 /nfs/dbraw/zinc/58/99/43/573589943.db2.gz MZKZSDDNPXIGFE-YUMQZZPRSA-N 0 0 156.181 0.465 10 0 ACAERN O=C(COC(=O)C1COC1)C1CC1 308404838 573589947 /nfs/dbraw/zinc/58/99/47/573589947.db2.gz LAASMLXUWXFOJO-UHFFFAOYSA-N 0 0 184.191 0.155 10 0 ACAERN CCN1CCC[C@@H]1[C@H]1[NH2+]C[C@@H](C)O1 258813056 573589959 /nfs/dbraw/zinc/58/99/59/573589959.db2.gz YKUSKTVLLIIFIJ-BBBLOLIVSA-N 0 0 184.283 0.805 10 0 ACAERN CCO[C@@H](C)CNC(=O)[C@@H](O)CC 308404318 573589968 /nfs/dbraw/zinc/58/99/68/573589968.db2.gz IUOMMAMLKQCEKX-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN O=C([O-])C[NH2+]CC[C@@H]1CCCS1 715944755 573589983 /nfs/dbraw/zinc/58/99/83/573589983.db2.gz NQDDHRKQWHFWHB-ZETCQYMHSA-N 0 0 189.280 0.946 10 0 ACAERN CN=C1COc2cc(N)ccc2N1 75487469 573589998 /nfs/dbraw/zinc/58/99/98/573589998.db2.gz OHIWHKPEMNCHTQ-UHFFFAOYSA-N 0 0 177.207 0.911 10 0 ACAERN C[C@@H](O)Cc1noc([C@@H]2CCOC2)n1 258063616 573590293 /nfs/dbraw/zinc/59/02/93/573590293.db2.gz PWUCYGNFMXWPMJ-RNFRBKRXSA-N 0 0 198.222 0.497 10 0 ACAERN Cc1nn(C[C@H](C)O)c(C)c1C=O 83677239 573590054 /nfs/dbraw/zinc/59/00/54/573590054.db2.gz JCGHYJZOFJKRJU-LURJTMIESA-N 0 0 182.223 0.693 10 0 ACAERN C[C@H]1C[N@H+](C)[C@H](C)C[C@@]1(O)C(=O)[O-] 238443726 573590076 /nfs/dbraw/zinc/59/00/76/573590076.db2.gz OAVYLPDEROTRPV-OOZYFLPDSA-N 0 0 187.239 0.162 10 0 ACAERN CC(=O)CCN1C(=O)CC(C)(C)C1=O 83687165 573590092 /nfs/dbraw/zinc/59/00/92/573590092.db2.gz MVRMJRRHVYGRKU-UHFFFAOYSA-N 0 0 197.234 0.751 10 0 ACAERN N[S@](=O)Cc1ccccc1F 259518894 573590098 /nfs/dbraw/zinc/59/00/98/573590098.db2.gz ADNLTLVUYKVZGU-LLVKDONJSA-N 0 0 173.212 0.948 10 0 ACAERN Nc1cccc(NC(CO)CO)c1 83690516 573590104 /nfs/dbraw/zinc/59/01/04/573590104.db2.gz AWMYQMPYUFRPLG-UHFFFAOYSA-N 0 0 182.223 0.034 10 0 ACAERN COC[C@@H]1C[C@H](CC(=O)[O-])CC[NH2+]1 257833548 573590303 /nfs/dbraw/zinc/59/03/03/573590303.db2.gz KHFCIRDSJIRCQF-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H]1C[C@@]([NH3+])(C(=O)[O-])[C@@H](C)CO1 238443426 573590199 /nfs/dbraw/zinc/59/01/99/573590199.db2.gz KEOLLRDCMLSEDU-BBVRLYRLSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H](C[NH2+]CCc1ccc[nH]1)C(=O)[O-] 258812789 573590222 /nfs/dbraw/zinc/59/02/22/573590222.db2.gz FMDKNGSDLGTGIO-QMMMGPOBSA-N 0 0 196.250 0.868 10 0 ACAERN C[C@@H]1C[C@@](N)(C(F)(F)F)C(=O)O1 238443352 573590244 /nfs/dbraw/zinc/59/02/44/573590244.db2.gz MQSIBIVCCHAECX-WUJLRWPWSA-N 0 0 183.129 0.582 10 0 ACAERN O=C([O-])[C@]1(O)CC[N@@H+]2CCCC[C@H]21 107417463 573590247 /nfs/dbraw/zinc/59/02/47/573590247.db2.gz OUSKSXZFOWVYDN-CBAPKCEASA-N 0 0 185.223 0.060 10 0 ACAERN COC(=O)[C@@H]1CCOCC[C@H]1F 259616158 573593719 /nfs/dbraw/zinc/59/37/19/573593719.db2.gz FZOFREROBBJRGH-RNFRBKRXSA-N 0 0 176.187 0.924 10 0 ACAERN C[C@H]1C[C@](N)(C(F)(F)F)C(=O)O1 238455428 573596207 /nfs/dbraw/zinc/59/62/07/573596207.db2.gz MQSIBIVCCHAECX-WVZVXSGGSA-N 0 0 183.129 0.582 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]2C(=O)OC[C@H]12 238443501 573591344 /nfs/dbraw/zinc/59/13/44/573591344.db2.gz RLCQMABUJRHITG-LYFYHCNISA-N 0 0 168.192 0.775 10 0 ACAERN CCc1c(S(C)(=O)=O)ccn1C 75485960 573591280 /nfs/dbraw/zinc/59/12/80/573591280.db2.gz CIKDEWKDJHZGFI-UHFFFAOYSA-N 0 0 187.264 0.991 10 0 ACAERN CC[C@H](CO)N1C(=O)CC(C)(C)C1=O 83686147 573591297 /nfs/dbraw/zinc/59/12/97/573591297.db2.gz FFJVSWBVDSTUQB-SSDOTTSWSA-N 0 0 199.250 0.542 10 0 ACAERN C[C@@]12CCOC(=O)[C@H]1CC2=O 238443592 573591003 /nfs/dbraw/zinc/59/10/03/573591003.db2.gz OVRKWTFSEVJCEV-SVGQVSJJSA-N 0 0 154.165 0.529 10 0 ACAERN COC(=O)c1ncn2ccc(O)cc12 257833685 573591010 /nfs/dbraw/zinc/59/10/10/573591010.db2.gz KCHRACWTYCPYIT-UHFFFAOYSA-N 0 0 192.174 0.827 10 0 ACAERN CC1(C)CC(=O)N(C(C)(C)CO)C1=O 83686149 573591029 /nfs/dbraw/zinc/59/10/29/573591029.db2.gz HTDABCNCNQIXFI-UHFFFAOYSA-N 0 0 199.250 0.542 10 0 ACAERN C[C@@H](F)[C@@](C[NH3+])(C(=O)[O-])C1CC1 257833559 573591314 /nfs/dbraw/zinc/59/13/14/573591314.db2.gz KHPLTOZGLZJSGK-SVGQVSJJSA-N 0 0 175.203 0.784 10 0 ACAERN C[C@@H](O)[C@H](C)CC(=O)N(C)C 238443752 573591057 /nfs/dbraw/zinc/59/10/57/573591057.db2.gz CEKGDEFGGYRSMR-RNFRBKRXSA-N 0 0 159.229 0.482 10 0 ACAERN COC[C@H](NC1CCC1)C(=O)OC 308404293 573591079 /nfs/dbraw/zinc/59/10/79/573591079.db2.gz ITJXDJOBEQGBAQ-QMMMGPOBSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@]1(C(=O)[O-])CCC[N@@H+](C2CC2)C1 257833690 573591097 /nfs/dbraw/zinc/59/10/97/573591097.db2.gz HZYRGLBMQZJFPF-SNVBAGLBSA-N 0 0 199.250 0.714 10 0 ACAERN O=C([O-])[C@]1(O)CC[N@@H+]2CCC[C@@H]2C1 107417487 573591176 /nfs/dbraw/zinc/59/11/76/573591176.db2.gz AJSDFEBNQJEGER-APPZFPTMSA-N 0 0 185.223 0.060 10 0 ACAERN C[C@@H]1CC[C@@H](CO)CC1=O 238443153 573591218 /nfs/dbraw/zinc/59/12/18/573591218.db2.gz OFLXXXCSPIISCL-RNFRBKRXSA-N 0 0 142.198 0.984 10 0 ACAERN Cc1ccc(NC(CO)CO)c(N)c1 83690617 573591225 /nfs/dbraw/zinc/59/12/25/573591225.db2.gz MSPSLZOHWGYCGM-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN COC(=O)CC=S 146295916 573591235 /nfs/dbraw/zinc/59/12/35/573591235.db2.gz CRIRCVFSGKYMIT-IHWYPQMZSA-N 0 0 118.157 0.603 10 0 ACAERN C[NH+](C)CCn1ncc([O-])c1Cl 258410279 573591239 /nfs/dbraw/zinc/59/12/39/573591239.db2.gz ITNZYYQXIWUDAC-UHFFFAOYSA-N 0 0 189.646 0.804 10 0 ACAERN C[C@@H](CO)CN1C(=O)CC(C)(C)C1=O 83686197 573591249 /nfs/dbraw/zinc/59/12/49/573591249.db2.gz FADJNTPECRSOEF-SSDOTTSWSA-N 0 0 199.250 0.400 10 0 ACAERN COc1cc(N)c(OC)nc1OC 257833539 573591476 /nfs/dbraw/zinc/59/14/76/573591476.db2.gz KHCYMQOCDSNGCP-UHFFFAOYSA-N 0 0 184.195 0.690 10 0 ACAERN CCO[C@H](C)[C@H](NC)c1ncn(C)n1 714717848 573591485 /nfs/dbraw/zinc/59/14/85/573591485.db2.gz BDPLRKVBIQPOCQ-SFYZADRCSA-N 0 0 198.270 0.501 10 0 ACAERN CC1=CS(=O)(=O)[C@H](C)[C@H]1O 238443688 573591494 /nfs/dbraw/zinc/59/14/94/573591494.db2.gz PCFJPILETGVDNR-RITPCOANSA-N 0 0 162.210 0.068 10 0 ACAERN COc1cc(=O)[nH]c(=S)n1C 238443574 573591508 /nfs/dbraw/zinc/59/15/08/573591508.db2.gz WUIWWKZPPFIBPI-UHFFFAOYSA-N 0 0 172.209 0.451 10 0 ACAERN O=C1OC[C@H]2CCC[C@@H]2N1CCCO 257833722 573591510 /nfs/dbraw/zinc/59/15/10/573591510.db2.gz IAPONFSDJIIEGJ-BDAKNGLRSA-N 0 0 199.250 0.990 10 0 ACAERN O=C1OC[C@@H]2CCC[C@@H]2N1CCCO 257833726 573591518 /nfs/dbraw/zinc/59/15/18/573591518.db2.gz IAPONFSDJIIEGJ-IUCAKERBSA-N 0 0 199.250 0.990 10 0 ACAERN C[C@@]12CCOC(=O)[C@@H]1CC2=O 238443563 573591519 /nfs/dbraw/zinc/59/15/19/573591519.db2.gz OVRKWTFSEVJCEV-YLWLKBPMSA-N 0 0 154.165 0.529 10 0 ACAERN COc1c[nH]cc1[C@@H]([NH3+])C(=O)[O-] 238442904 573591535 /nfs/dbraw/zinc/59/15/35/573591535.db2.gz ZLSDWGJDFWEYSE-ZCFIWIBFSA-N 0 0 170.168 0.108 10 0 ACAERN C=COCCNC(=O)OCC 238274763 573591560 /nfs/dbraw/zinc/59/15/60/573591560.db2.gz WGEJZVQLHNNHIM-UHFFFAOYSA-N 0 0 159.185 0.893 10 0 ACAERN CC1(C)OCOC[C@@H]1CO 60234229 573591614 /nfs/dbraw/zinc/59/16/14/573591614.db2.gz CLOFLDZIKBYHST-LURJTMIESA-N 0 0 146.186 0.378 10 0 ACAERN O=C1CC[C@@H]([C@@H]2CCOC2)N1 258503884 573591629 /nfs/dbraw/zinc/59/16/29/573591629.db2.gz KYWTVPOLJLJGPH-RQJHMYQMSA-N 0 0 155.197 0.302 10 0 ACAERN CC(C)C1([C@@H]([NH3+])C(=O)[O-])COC1 258809329 573591637 /nfs/dbraw/zinc/59/16/37/573591637.db2.gz XRCXKUGVHNTTIS-LURJTMIESA-N 0 0 173.212 0.071 10 0 ACAERN COC(=O)[C@]1(N)COc2ccccc21 107424211 573591671 /nfs/dbraw/zinc/59/16/71/573591671.db2.gz AMWUDGPVRUKTDS-JTQLQIEISA-N 0 0 193.202 0.406 10 0 ACAERN C[C@@H]1C[C@@](C)(O)C1=O 238442916 573591687 /nfs/dbraw/zinc/59/16/87/573591687.db2.gz WFYFOKRKDAIVTH-INEUFUBQSA-N 0 0 114.144 0.346 10 0 ACAERN Cn1ccc(CNCc2cnco2)n1 124701594 573591719 /nfs/dbraw/zinc/59/17/19/573591719.db2.gz HWKZAEAMMMNCSC-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN CN(C(=O)CCO)c1ccc[nH]1 258810121 573591724 /nfs/dbraw/zinc/59/17/24/573591724.db2.gz KREXJNQEZYSPRA-UHFFFAOYSA-N 0 0 168.196 0.360 10 0 ACAERN CCCNC(=O)CCNc1cn[nH]c1 308631204 573591734 /nfs/dbraw/zinc/59/17/34/573591734.db2.gz YZOCQQXNDHYOPP-UHFFFAOYSA-N 0 0 196.254 0.738 10 0 ACAERN CC(=O)C(=O)N(C)c1ccccn1 258810941 573591752 /nfs/dbraw/zinc/59/17/52/573591752.db2.gz APKYBPVKFKKPPK-UHFFFAOYSA-N 0 0 178.191 0.633 10 0 ACAERN C[C@H](O)CNNc1ccccc1 238443244 573591781 /nfs/dbraw/zinc/59/17/81/573591781.db2.gz ACCIVIPDUDLDQG-QMMMGPOBSA-N 0 0 166.224 0.984 10 0 ACAERN COC(OC)[C@H](O)Cc1ccco1 130468087 573593837 /nfs/dbraw/zinc/59/38/37/573593837.db2.gz LCKQZXVSCWOETQ-MRVPVSSYSA-N 0 0 186.207 0.802 10 0 ACAERN O[C@@H]1CCCc2nnc(C3CC3)n21 258410107 573591791 /nfs/dbraw/zinc/59/17/91/573591791.db2.gz VJIVBADHZIUSMU-MRVPVSSYSA-N 0 0 179.223 0.983 10 0 ACAERN OC1([C@@H]2CCCOC2)CCOCC1 224953443 573591793 /nfs/dbraw/zinc/59/17/93/573591793.db2.gz BGUWBGFCSVBVHD-SECBINFHSA-N 0 0 186.251 0.955 10 0 ACAERN Nc1ccccc1NC(CO)CO 83690273 573591808 /nfs/dbraw/zinc/59/18/08/573591808.db2.gz SPVDBDJLFBMMAE-UHFFFAOYSA-N 0 0 182.223 0.034 10 0 ACAERN C[Si](C)(C)n1ccc(=O)nc1N 238454915 573591821 /nfs/dbraw/zinc/59/18/21/573591821.db2.gz RQFSKVPDERASGU-UHFFFAOYSA-N 0 0 183.287 0.509 10 0 ACAERN CC(=O)C(=O)NCCC1CCOCC1 258811253 573591853 /nfs/dbraw/zinc/59/18/53/573591853.db2.gz ATHFNAFILRJCDF-UHFFFAOYSA-N 0 0 199.250 0.508 10 0 ACAERN Cc1ccc(NC(CO)CO)cc1N 83690469 573591855 /nfs/dbraw/zinc/59/18/55/573591855.db2.gz SIJWZMRAHLYICC-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN C[C@@H]1[C@@H](O)C=CC(C)(C)[C@@H]1O 238443814 573591865 /nfs/dbraw/zinc/59/18/65/573591865.db2.gz WAWQTRYTBGRIKT-GJMOJQLCSA-N 0 0 156.225 0.940 10 0 ACAERN OC1([C@H]2CCCOC2)CCOCC1 224953485 573591886 /nfs/dbraw/zinc/59/18/86/573591886.db2.gz BGUWBGFCSVBVHD-VIFPVBQESA-N 0 0 186.251 0.955 10 0 ACAERN CC(C)C[C@@H]1CNC(=O)N1CCO 258810604 573591892 /nfs/dbraw/zinc/59/18/92/573591892.db2.gz NXMSWKOJAZKYKQ-MRVPVSSYSA-N 0 0 186.255 0.419 10 0 ACAERN [NH3+][C@H]([C@@H]1CCOC1)C1(C(=O)[O-])CC1 259520882 573591962 /nfs/dbraw/zinc/59/19/62/573591962.db2.gz AFUMIDGHNGTCKC-RNFRBKRXSA-N 0 0 185.223 0.215 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]2C(=O)OC[C@H]12 238443488 573591980 /nfs/dbraw/zinc/59/19/80/573591980.db2.gz RLCQMABUJRHITG-RRKCRQDMSA-N 0 0 168.192 0.775 10 0 ACAERN C[C@@H](c1nnc(N)o1)N(C)C 238455833 573593843 /nfs/dbraw/zinc/59/38/43/573593843.db2.gz BMZIVZCAFIPIKN-BYPYZUCNSA-N 0 0 156.189 0.274 10 0 ACAERN NOC[C@@H](O)c1cccc(O)c1 257832769 573593848 /nfs/dbraw/zinc/59/38/48/573593848.db2.gz AFCOJOAOIYAOTK-MRVPVSSYSA-N 0 0 169.180 0.316 10 0 ACAERN C[C@@H](O)CN1O[C@H](C2CCC2)CC1=O 257833779 573593763 /nfs/dbraw/zinc/59/37/63/573593763.db2.gz IBQYAYFLBBGSNO-APPZFPTMSA-N 0 0 199.250 0.700 10 0 ACAERN C[C@]1(CO)COC(c2ccoc2)=N1 238455190 573593766 /nfs/dbraw/zinc/59/37/66/573593766.db2.gz CZAYRHUSDBCVPK-VIFPVBQESA-N 0 0 181.191 0.807 10 0 ACAERN C[C@H]1CN(O)[C@@H](C)CC1=O 238455930 573593773 /nfs/dbraw/zinc/59/37/73/573593773.db2.gz PPBNUVQXFOIIRV-WDSKDSINSA-N 0 0 143.186 0.675 10 0 ACAERN C[C@H](O)CN1O[C@H](C2CCC2)CC1=O 257833781 573595091 /nfs/dbraw/zinc/59/50/91/573595091.db2.gz IBQYAYFLBBGSNO-CBAPKCEASA-N 0 0 199.250 0.700 10 0 ACAERN O=C([C@H]1CCOC1)[C@@H]1CCCO1 83710679 573595818 /nfs/dbraw/zinc/59/58/18/573595818.db2.gz AUERGFMZBMLTGC-YUMQZZPRSA-N 0 0 170.208 0.771 10 0 ACAERN COc1ccc(C(=O)NC#N)cc1O 86722927 573593787 /nfs/dbraw/zinc/59/37/87/573593787.db2.gz NXKXFOXUEZHRPB-UHFFFAOYSA-N 0 0 192.174 0.612 10 0 ACAERN Nc1n[nH]c(-c2cc(O)ccc2O)n1 236382195 573593618 /nfs/dbraw/zinc/59/36/18/573593618.db2.gz YRZOWQSJELQETQ-UHFFFAOYSA-N 0 0 192.178 0.465 10 0 ACAERN O[C@H]1COC[C@@H]1Cc1ccncc1 687970300 573593620 /nfs/dbraw/zinc/59/36/20/573593620.db2.gz RCYWVJIJICKUOX-UWVGGRQHSA-N 0 0 179.219 0.631 10 0 ACAERN C[C@@]([NH3+])(Cc1cncc(N)c1)C(=O)[O-] 238456190 573593635 /nfs/dbraw/zinc/59/36/35/573593635.db2.gz UVHLNPARRVBTRF-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN [NH3+][C@H](CCNc1cccnc1)C(=O)[O-] 258811602 573593748 /nfs/dbraw/zinc/59/37/48/573593748.db2.gz BNYGCVVDSIVFCJ-MRVPVSSYSA-N 0 0 195.222 0.296 10 0 ACAERN C[C@H](CO)N1C(=O)CC(C)(C)C1=O 83686157 573593717 /nfs/dbraw/zinc/59/37/17/573593717.db2.gz LFNIZOZXMRNHMM-ZCFIWIBFSA-N 0 0 185.223 0.152 10 0 ACAERN Cc1cccnc1NC(CO)CO 83694508 573594726 /nfs/dbraw/zinc/59/47/26/573594726.db2.gz PTWDUVJFSVHWQD-UHFFFAOYSA-N 0 0 182.223 0.155 10 0 ACAERN O=C([O-])[C@H]1CC[C@](O)(C[NH+]2CCC2)C1 257832814 573594735 /nfs/dbraw/zinc/59/47/35/573594735.db2.gz HXDOBEUXFLCLNO-WCBMZHEXSA-N 0 0 199.250 0.308 10 0 ACAERN CCS[C@H](C[NH3+])C(=O)[O-] 78724644 573594748 /nfs/dbraw/zinc/59/47/48/573594748.db2.gz YNGRSFKNGVPYGU-SCSAIBSYSA-N 0 0 149.215 0.151 10 0 ACAERN CC(C)COC(=O)NC1(CO)CC1 126638847 573594757 /nfs/dbraw/zinc/59/47/57/573594757.db2.gz VDWTWNLPMKAFSY-UHFFFAOYSA-N 0 0 187.239 0.894 10 0 ACAERN COC(=O)c1[nH]nc2c1N(C)CCN2 258064294 573594713 /nfs/dbraw/zinc/59/47/13/573594713.db2.gz SYCBLOWPLNWFMZ-UHFFFAOYSA-N 0 0 196.210 0.058 10 0 ACAERN O[C@H]1CCCc2nnc(C3CC3)n21 258410112 573594804 /nfs/dbraw/zinc/59/48/04/573594804.db2.gz VJIVBADHZIUSMU-QMMMGPOBSA-N 0 0 179.223 0.983 10 0 ACAERN CCOC(=N)N1C(=N)NC(=O)[C@H]1CC 308405450 573594808 /nfs/dbraw/zinc/59/48/08/573594808.db2.gz BODGAUZRTPWPHZ-RXMQYKEDSA-N 0 0 198.226 0.103 10 0 ACAERN O=C([O-])[C@@H]1CC[C@](O)(C[NH+]2CCC2)C1 257832812 573594824 /nfs/dbraw/zinc/59/48/24/573594824.db2.gz HXDOBEUXFLCLNO-PSASIEDQSA-N 0 0 199.250 0.308 10 0 ACAERN Cc1ccc(N)cc1NC(CO)CO 83690250 573594847 /nfs/dbraw/zinc/59/48/47/573594847.db2.gz QMAKKFLAFCFDCL-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN COc1cc(O)cc(CNO)c1OC 258064317 573594856 /nfs/dbraw/zinc/59/48/56/573594856.db2.gz HQQYNOUUUFHZAD-UHFFFAOYSA-N 0 0 199.206 0.888 10 0 ACAERN Cn1ccc(C(=O)c2cnoc2)c1N 75511784 573594880 /nfs/dbraw/zinc/59/48/80/573594880.db2.gz FXMRJURUNJFVRA-UHFFFAOYSA-N 0 0 191.190 0.826 10 0 ACAERN CCO[C@H]1C[C@@H]1NCc1cc[nH]n1 308405394 573594887 /nfs/dbraw/zinc/59/48/87/573594887.db2.gz JJOIOAXGDYOXTP-IUCAKERBSA-N 0 0 181.239 0.677 10 0 ACAERN COC(=O)C(C)(C)c1nnns1 259526433 573594910 /nfs/dbraw/zinc/59/49/10/573594910.db2.gz RXAOICLVNGTOPD-UHFFFAOYSA-N 0 0 187.224 0.384 10 0 ACAERN C[C@]1(CO)NC(=O)c2ccccc2N1 238455847 573594914 /nfs/dbraw/zinc/59/49/14/573594914.db2.gz JMCGZMPZGRFBFQ-SNVBAGLBSA-N 0 0 192.218 0.550 10 0 ACAERN CC(=O)c1ccn(C)c1N 75511589 573594915 /nfs/dbraw/zinc/59/49/15/573594915.db2.gz FFZZXEIFLGBKHP-UHFFFAOYSA-N 0 0 138.170 0.810 10 0 ACAERN C[C@]1(CO)C[C@@H]2CCCCN2O1 238455467 573595014 /nfs/dbraw/zinc/59/50/14/573595014.db2.gz RZWAJVARBLGEOX-DTWKUNHWSA-N 0 0 171.240 0.927 10 0 ACAERN C[C@@]12C[C@H](O)C[C@@H](CC1=O)O2 238455964 573595039 /nfs/dbraw/zinc/59/50/39/573595039.db2.gz QRYDSMCYLHCFDE-GKROBHDKSA-N 0 0 156.181 0.258 10 0 ACAERN C[C@@H]1C[C@H](O)S1 238455473 573595044 /nfs/dbraw/zinc/59/50/44/573595044.db2.gz ZPKWDCJATWOIGS-QWWZWVQMSA-N 0 0 104.174 0.830 10 0 ACAERN Cn1cccc1N1CCOCC1 75511092 573595045 /nfs/dbraw/zinc/59/50/45/573595045.db2.gz AVZFCYDVCQWEKL-UHFFFAOYSA-N 0 0 166.224 0.862 10 0 ACAERN CC(=O)C[C@H]1CO[C@H](C)C[C@@H]1O 238455792 573595056 /nfs/dbraw/zinc/59/50/56/573595056.db2.gz DLDJCDJMDMGUCW-VGMNWLOBSA-N 0 0 172.224 0.751 10 0 ACAERN C[C@@]([NH3+])(Cc1cncc(F)c1)C(=O)[O-] 238456164 573595062 /nfs/dbraw/zinc/59/50/62/573595062.db2.gz BHTBUNDWVPQWJS-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN Cc1[nH]c(=O)nc2c1N[C@H](C)CN2 238457040 573600833 /nfs/dbraw/zinc/60/08/33/573600833.db2.gz PYIPUDVDZHTBIU-SCSAIBSYSA-N 0 0 180.211 0.304 10 0 ACAERN OC/C=C/[C@@H](O)[C@H](O)c1ccccc1 308632784 573595283 /nfs/dbraw/zinc/59/52/83/573595283.db2.gz WERFGHMVXSGDEN-OZSGMGSPSA-N 0 0 194.230 0.629 10 0 ACAERN CC1(C)OC[C@@H]([C@H]2CCCC(=O)N2)O1 211939527 573595299 /nfs/dbraw/zinc/59/52/99/573595299.db2.gz GICLUIBPLLHWMQ-SFYZADRCSA-N 0 0 199.250 0.807 10 0 ACAERN C[C@H]1CCC[C@@]2(C1)NC(=O)N(N)C2=O 238455824 573595333 /nfs/dbraw/zinc/59/53/33/573595333.db2.gz GXJZKSVPULXYOL-RCOVLWMOSA-N 0 0 197.238 0.361 10 0 ACAERN C[NH2+][C@H](O)c1ccc2c(c1)CC(=O)N2 259523316 573595341 /nfs/dbraw/zinc/59/53/41/573595341.db2.gz UEZOFRRTFLOMHB-SNVBAGLBSA-N 0 0 192.218 0.392 10 0 ACAERN OCC[C@@H](O)c1ccc(O)cc1 223165495 573595363 /nfs/dbraw/zinc/59/53/63/573595363.db2.gz NTNORUCWSHQVSH-SECBINFHSA-N 0 0 168.192 0.808 10 0 ACAERN C[C@](N)(F)C1=CCOCC1 257832791 573595454 /nfs/dbraw/zinc/59/54/54/573595454.db2.gz AFMCWGQBXCNSLY-SSDOTTSWSA-N 0 0 145.177 0.978 10 0 ACAERN OC/C=C\[C@@H](O)[C@H](O)c1ccccc1 308632783 573595478 /nfs/dbraw/zinc/59/54/78/573595478.db2.gz WERFGHMVXSGDEN-HQPPDGJXSA-N 0 0 194.230 0.629 10 0 ACAERN CCS[C@@H](C[NH3+])C(=O)[O-] 78724642 573595487 /nfs/dbraw/zinc/59/54/87/573595487.db2.gz YNGRSFKNGVPYGU-BYPYZUCNSA-N 0 0 149.215 0.151 10 0 ACAERN C[C@]1(CO)C[C@H]2CCCN2O1 238455647 573595545 /nfs/dbraw/zinc/59/55/45/573595545.db2.gz LTXIIFUTLYUUAD-HTQZYQBOSA-N 0 0 157.213 0.537 10 0 ACAERN CCn1nccc1N[C@@H](C)CC(N)=O 308631898 573595546 /nfs/dbraw/zinc/59/55/46/573595546.db2.gz ZGLOUHMDNCHOQG-ZETCQYMHSA-N 0 0 196.254 0.579 10 0 ACAERN CC[C@H](O)C(=O)OCC1(C)COC1 308405817 573595564 /nfs/dbraw/zinc/59/55/64/573595564.db2.gz JPRJHMKUAYZBPL-ZETCQYMHSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@H]1CC(=O)[C@@H](C)C(=O)N1C 238455670 573595583 /nfs/dbraw/zinc/59/55/83/573595583.db2.gz DXYGEESTUPAKOW-NTSWFWBYSA-N 0 0 155.197 0.442 10 0 ACAERN Nc1nc([C@H]2CCCO2)ns1 83710573 573595585 /nfs/dbraw/zinc/59/55/85/573595585.db2.gz PYSTVZGYCBYTJL-SCSAIBSYSA-N 0 0 171.225 0.972 10 0 ACAERN C[C@H]1CC(=O)[C@@H](C)CC(=O)N1 238455739 573595618 /nfs/dbraw/zinc/59/56/18/573595618.db2.gz JPXLWYJNWDQQEM-WDSKDSINSA-N 0 0 155.197 0.490 10 0 ACAERN CNOCCC1CC1 257833977 573595635 /nfs/dbraw/zinc/59/56/35/573595635.db2.gz LCIXWZFEMKUCCJ-UHFFFAOYSA-N 0 0 115.176 0.938 10 0 ACAERN C[C@@H]1C[C@H](O)[C@@H](C(=O)[O-])[C@@H](C)[N@@H+]1C 238455626 573595653 /nfs/dbraw/zinc/59/56/53/573595653.db2.gz LUXWSMFBFCJLMU-NGJRWZKOSA-N 0 0 187.239 0.161 10 0 ACAERN COc1ccc([C@H](O)[C@@H](O)OC)cc1 308632377 573595661 /nfs/dbraw/zinc/59/56/61/573595661.db2.gz WBLSZHKWSGOUCC-UWVGGRQHSA-N 0 0 198.218 0.693 10 0 ACAERN OCc1cnc2n1CCC[C@@H]2O 257832738 573596226 /nfs/dbraw/zinc/59/62/26/573596226.db2.gz AELULQHDXDEUNY-ZETCQYMHSA-N 0 0 168.196 0.203 10 0 ACAERN O[C@H](c1cnccn1)[C@@H]1CCCO1 83711763 573595722 /nfs/dbraw/zinc/59/57/22/573595722.db2.gz QPYKHFOCWVVUHD-DTWKUNHWSA-N 0 0 180.207 0.689 10 0 ACAERN Nc1cc(=O)[nH]c([C@H]2CCCO2)n1 83710556 573595732 /nfs/dbraw/zinc/59/57/32/573595732.db2.gz HPEOYXNWFNQUHM-RXMQYKEDSA-N 0 0 181.195 0.204 10 0 ACAERN Nc1[nH]ccc1C(=O)c1ncco1 75509253 573595757 /nfs/dbraw/zinc/59/57/57/573595757.db2.gz YVBDCTMQIOAUQH-UHFFFAOYSA-N 0 0 177.163 0.816 10 0 ACAERN Cc1c(N)nc([C@H]2CCCO2)[nH]c1=O 83710558 573595763 /nfs/dbraw/zinc/59/57/63/573595763.db2.gz ISEGDKMWOBQMDB-ZCFIWIBFSA-N 0 0 195.222 0.512 10 0 ACAERN C[C@@]([NH3+])(Cc1cccc(N)n1)C(=O)[O-] 238455378 573595766 /nfs/dbraw/zinc/59/57/66/573595766.db2.gz PVNCLQRSQRURDL-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN O[C@@H](C1CC1)[C@H]1CCCO1 83711237 573595775 /nfs/dbraw/zinc/59/57/75/573595775.db2.gz FDVDQUAULGJFHI-SFYZADRCSA-N 0 0 142.198 0.936 10 0 ACAERN CC(=O)C[C@@H]1CO[C@H](C)C[C@@H]1O 238456391 573595780 /nfs/dbraw/zinc/59/57/80/573595780.db2.gz DLDJCDJMDMGUCW-HLTSFMKQSA-N 0 0 172.224 0.751 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)[C@H](C)C[C@H](O)O2 238455438 573595823 /nfs/dbraw/zinc/59/58/23/573595823.db2.gz OELKAIPOXQKQEH-SVGQVSJJSA-N 0 0 195.218 0.888 10 0 ACAERN COc1n[nH]c(C)c1OC 257832689 573595864 /nfs/dbraw/zinc/59/58/64/573595864.db2.gz ADENSHBYBMWGNG-UHFFFAOYSA-N 0 0 142.158 0.735 10 0 ACAERN C[C@H](O)[C@@H](C)CC(=O)N(C)C 238455506 573595867 /nfs/dbraw/zinc/59/58/67/573595867.db2.gz CEKGDEFGGYRSMR-BQBZGAKWSA-N 0 0 159.229 0.482 10 0 ACAERN COC(=O)N(C)c1ccc(N)nc1 259135848 573595892 /nfs/dbraw/zinc/59/58/92/573595892.db2.gz LZJZCJUZNSMQPM-UHFFFAOYSA-N 0 0 181.195 0.866 10 0 ACAERN CCC[C@]1(C)COC(N)=N1 78724784 573595881 /nfs/dbraw/zinc/59/58/81/573595881.db2.gz VRGNZAHFJWZYPM-SSDOTTSWSA-N 0 0 142.202 0.890 10 0 ACAERN C[C@@]([NH3+])(Cc1cccc(=O)[nH]1)C(=O)[O-] 238455499 573595888 /nfs/dbraw/zinc/59/58/88/573595888.db2.gz ZBBWJAVMSRCVPA-SECBINFHSA-N 0 0 196.206 0.132 10 0 ACAERN COC(=O)[C@](N)(CF)C(C)(C)C 257835736 573596856 /nfs/dbraw/zinc/59/68/56/573596856.db2.gz KYIPWAPDMPQCQQ-MRVPVSSYSA-N 0 0 177.219 0.873 10 0 ACAERN CO[C@H]1C[C@@H](NC(=O)NCCF)C1 308405424 573595910 /nfs/dbraw/zinc/59/59/10/573595910.db2.gz JKWVDMCYHYGEKL-KNVOCYPGSA-N 0 0 190.218 0.433 10 0 ACAERN Cc1ccsc1C(=O)C(N)=O 259134808 573595929 /nfs/dbraw/zinc/59/59/29/573595929.db2.gz MUMHFDVHALADMJ-UHFFFAOYSA-N 0 0 169.205 0.725 10 0 ACAERN C[C@H](O)[C@@H](C)OC(=O)N(C)C 238456247 573595942 /nfs/dbraw/zinc/59/59/42/573595942.db2.gz FNLNDSPKTMJKCN-NTSWFWBYSA-N 0 0 161.201 0.454 10 0 ACAERN O[C@H](c1cnccn1)[C@H]1CCCO1 83711766 573596859 /nfs/dbraw/zinc/59/68/59/573596859.db2.gz QPYKHFOCWVVUHD-RKDXNWHRSA-N 0 0 180.207 0.689 10 0 ACAERN NOC[C@H](O)c1cccc(O)c1 257832772 573596001 /nfs/dbraw/zinc/59/60/01/573596001.db2.gz AFCOJOAOIYAOTK-QMMMGPOBSA-N 0 0 169.180 0.316 10 0 ACAERN O[C@@H](c1cnccn1)[C@H]1CCCO1 83711764 573596014 /nfs/dbraw/zinc/59/60/14/573596014.db2.gz QPYKHFOCWVVUHD-BDAKNGLRSA-N 0 0 180.207 0.689 10 0 ACAERN CCn1nccc1N[C@H](C)CC(N)=O 308631897 573596016 /nfs/dbraw/zinc/59/60/16/573596016.db2.gz ZGLOUHMDNCHOQG-SSDOTTSWSA-N 0 0 196.254 0.579 10 0 ACAERN C[C@H]1CCC[C@@]1(O)CCO 238455158 573596028 /nfs/dbraw/zinc/59/60/28/573596028.db2.gz WMGFAZSGFBDBGL-JGVFFNPUSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@@]([NH3+])(Cc1ncccc1F)C(=O)[O-] 238456446 573596036 /nfs/dbraw/zinc/59/60/36/573596036.db2.gz JLERHJRWFTUKNP-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN O=C(c1cnccn1)[C@H]1CCCO1 83710924 573596868 /nfs/dbraw/zinc/59/68/68/573596868.db2.gz AGPYVQUFCGIORA-MRVPVSSYSA-N 0 0 178.191 0.838 10 0 ACAERN COC(=O)[C@@H]1CCOCC[C@@H]1F 259616160 573596124 /nfs/dbraw/zinc/59/61/24/573596124.db2.gz FZOFREROBBJRGH-RQJHMYQMSA-N 0 0 176.187 0.924 10 0 ACAERN C[C@H](O)CCN1CCC(=O)N1C1CC1 257832833 573596143 /nfs/dbraw/zinc/59/61/43/573596143.db2.gz HXQNYJYIAHCMFC-QMMMGPOBSA-N 0 0 198.266 0.369 10 0 ACAERN COC(=O)[C@H]1CCOCC[C@H]1F 259616152 573596145 /nfs/dbraw/zinc/59/61/45/573596145.db2.gz FZOFREROBBJRGH-NKWVEPMBSA-N 0 0 176.187 0.924 10 0 ACAERN O=C(c1cnccn1)[C@@H]1CCCO1 83710922 573596148 /nfs/dbraw/zinc/59/61/48/573596148.db2.gz AGPYVQUFCGIORA-QMMMGPOBSA-N 0 0 178.191 0.838 10 0 ACAERN CN(C)[C@@H](O)c1ccc[nH]1 259522731 573596157 /nfs/dbraw/zinc/59/61/57/573596157.db2.gz MVKWJRPLYFSWRO-ZETCQYMHSA-N 0 0 140.186 0.567 10 0 ACAERN CCOc1ccc(CNCNN)cc1 259135422 573596194 /nfs/dbraw/zinc/59/61/94/573596194.db2.gz QZHQRUVLUPSWNQ-UHFFFAOYSA-N 0 0 195.266 0.596 10 0 ACAERN O[C@H](C1CC1)[C@@H]1CCCO1 83711236 573596197 /nfs/dbraw/zinc/59/61/97/573596197.db2.gz FDVDQUAULGJFHI-JGVFFNPUSA-N 0 0 142.198 0.936 10 0 ACAERN COC(=O)[C@H]1CCOCC[C@@H]1F 259616144 573596201 /nfs/dbraw/zinc/59/62/01/573596201.db2.gz FZOFREROBBJRGH-BQBZGAKWSA-N 0 0 176.187 0.924 10 0 ACAERN Nc1ncccc1[C@@H](O)[C@@H]1CCCO1 83711595 573596285 /nfs/dbraw/zinc/59/62/85/573596285.db2.gz GZZFQLKMJOJLDT-DTWKUNHWSA-N 0 0 194.234 0.876 10 0 ACAERN O=Cc1ccoc(=O)c1 75520903 573596309 /nfs/dbraw/zinc/59/63/09/573596309.db2.gz SEZROUQCSXFYTE-UHFFFAOYSA-N 0 0 124.095 0.452 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@@H]1CCCO1 83711072 573596316 /nfs/dbraw/zinc/59/63/16/573596316.db2.gz QRXSTJMPDAUGRV-YUMQZZPRSA-N 0 0 182.223 0.633 10 0 ACAERN CCCOC[C@H](O)[C@@](C)(O)CC 233230545 573596369 /nfs/dbraw/zinc/59/63/69/573596369.db2.gz CSTUKNRNTNUUTH-IUCAKERBSA-N 0 0 176.256 0.935 10 0 ACAERN C[C@@]([NH3+])(Cc1cccnc1F)C(=O)[O-] 238455753 573596381 /nfs/dbraw/zinc/59/63/81/573596381.db2.gz LICURDVKBQOSRC-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN CC(=O)O[C@@]1(C)C[C@H](C)C1=O 238455280 573596422 /nfs/dbraw/zinc/59/64/22/573596422.db2.gz WYLBPQNIYLMCDE-XNCJUZBTSA-N 0 0 156.181 0.917 10 0 ACAERN O=C([C@H]1CCOC1)[C@H]1CCCO1 83710678 573596444 /nfs/dbraw/zinc/59/64/44/573596444.db2.gz AUERGFMZBMLTGC-JGVFFNPUSA-N 0 0 170.208 0.771 10 0 ACAERN C[C@@H]1C(=O)N[C@H]1C(=O)OC(C)(C)C 238456236 573596460 /nfs/dbraw/zinc/59/64/60/573596460.db2.gz MKAZECDOLCOYCB-NTSWFWBYSA-N 0 0 185.223 0.463 10 0 ACAERN CCO[C@H]1C[C@H]1NCc1cc[nH]n1 308405392 573596468 /nfs/dbraw/zinc/59/64/68/573596468.db2.gz JJOIOAXGDYOXTP-BDAKNGLRSA-N 0 0 181.239 0.677 10 0 ACAERN C[C@H]1C[C@](C)(O)C1=O 238455107 573596473 /nfs/dbraw/zinc/59/64/73/573596473.db2.gz WFYFOKRKDAIVTH-NJGYIYPDSA-N 0 0 114.144 0.346 10 0 ACAERN Cn1nccc1[C@@H](O)[C@@H]1CCCO1 83711206 573596496 /nfs/dbraw/zinc/59/64/96/573596496.db2.gz HJYIAEURWMXVTG-DTWKUNHWSA-N 0 0 182.223 0.633 10 0 ACAERN Cc1cc(N)nc(C=O)n1 238455828 573596510 /nfs/dbraw/zinc/59/65/10/573596510.db2.gz MXEAXIPMRSAJHB-UHFFFAOYSA-N 0 0 137.142 0.180 10 0 ACAERN C[C@@]([NH3+])(Cc1ccc[nH]c1=O)C(=O)[O-] 238455806 573596534 /nfs/dbraw/zinc/59/65/34/573596534.db2.gz PDJJELBAHWEXLR-SECBINFHSA-N 0 0 196.206 0.132 10 0 ACAERN C[C@]1(CO)Cc2ccccc2C(=O)N1 238455743 573596555 /nfs/dbraw/zinc/59/65/55/573596555.db2.gz OJWALHYRUNSUJH-LLVKDONJSA-N 0 0 191.230 0.724 10 0 ACAERN C[C@]1(CO)COC(N2CCCC2)=N1 238455117 573596607 /nfs/dbraw/zinc/59/66/07/573596607.db2.gz XDRLCPVOPIQPMD-VIFPVBQESA-N 0 0 184.239 0.219 10 0 ACAERN Cn1cc(C[C@H](O)[C@@H]2CCCO2)cn1 83711037 573596632 /nfs/dbraw/zinc/59/66/32/573596632.db2.gz WSHKBGBMYGLNSQ-UWVGGRQHSA-N 0 0 196.250 0.503 10 0 ACAERN CC(C)Cn1ncnc1CN(C)C 393540249 573596695 /nfs/dbraw/zinc/59/66/95/573596695.db2.gz WLIFBGFZXSEPNX-UHFFFAOYSA-N 0 0 182.271 0.996 10 0 ACAERN Cc1cc(CNC=O)on1 78737877 573596719 /nfs/dbraw/zinc/59/67/19/573596719.db2.gz VUXRPCHQEBBTFU-UHFFFAOYSA-N 0 0 140.142 0.229 10 0 ACAERN COC(OC)[C@@H](O)Cc1ccoc1 130467817 573596761 /nfs/dbraw/zinc/59/67/61/573596761.db2.gz DRWLJIHZLZUOFK-QMMMGPOBSA-N 0 0 186.207 0.802 10 0 ACAERN C[C@@]([NH3+])(Cc1ncccc1N)C(=O)[O-] 238456466 573596766 /nfs/dbraw/zinc/59/67/66/573596766.db2.gz APQQPYAIQLYGCR-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](F)c1ccccc1O 257835783 573596774 /nfs/dbraw/zinc/59/67/74/573596774.db2.gz INYLUMIIQCKJAW-JGVFFNPUSA-N 0 0 199.181 0.815 10 0 ACAERN Nc1nnc(N2C[C@H]3CCC[C@H]3C2)o1 236395648 573596848 /nfs/dbraw/zinc/59/68/48/573596848.db2.gz YANMOONXAZBCPZ-KNVOCYPGSA-N 0 0 194.238 0.888 10 0 ACAERN CC1C(=O)N=C([C@H]2CCCO2)NC1=O 83710606 573597778 /nfs/dbraw/zinc/59/77/78/573597778.db2.gz TURHJJDDWKHFPH-ZCFIWIBFSA-N 0 0 196.206 0.635 10 0 ACAERN C[C@@]([NH3+])(O)c1ccc(C=O)cc1 238456793 573597809 /nfs/dbraw/zinc/59/78/09/573597809.db2.gz OXPLZUUFDKYZEP-SECBINFHSA-N 0 0 165.192 0.623 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@H]1CCCO1 83711075 573597817 /nfs/dbraw/zinc/59/78/17/573597817.db2.gz QRXSTJMPDAUGRV-SFYZADRCSA-N 0 0 182.223 0.633 10 0 ACAERN Cn1cc(CC(=O)[C@H]2CCCO2)cn1 83710775 573597784 /nfs/dbraw/zinc/59/77/84/573597784.db2.gz YCUWSQGZKVELGM-SNVBAGLBSA-N 0 0 194.234 0.711 10 0 ACAERN Cn1nccc1[C@H](O)[C@@H]1CCCO1 83711204 573597564 /nfs/dbraw/zinc/59/75/64/573597564.db2.gz HJYIAEURWMXVTG-IUCAKERBSA-N 0 0 182.223 0.633 10 0 ACAERN C[C@@]12C[C@H]3CC(=O)[C@@H]1[C@@H]2C3=O 238456609 573597616 /nfs/dbraw/zinc/59/76/16/573597616.db2.gz KGIORFKMDLSAOX-FJGDRVTGSA-N 0 0 150.177 0.801 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])[C@H]1C=CCC1 238457184 573597666 /nfs/dbraw/zinc/59/76/66/573597666.db2.gz BUDXJLITDQPLKE-POYBYMJQSA-N 0 0 155.197 0.755 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@H](F)c1ccccc1O 257835784 573597668 /nfs/dbraw/zinc/59/76/68/573597668.db2.gz INYLUMIIQCKJAW-SFYZADRCSA-N 0 0 199.181 0.815 10 0 ACAERN O[C@H](c1cncnc1)[C@H]1CCCO1 83711050 573597692 /nfs/dbraw/zinc/59/76/92/573597692.db2.gz DKXJTXWXMRVHND-RKDXNWHRSA-N 0 0 180.207 0.689 10 0 ACAERN C[C@H]1CC(=O)[C@H](C)CN1N=O 238457606 573597705 /nfs/dbraw/zinc/59/77/05/573597705.db2.gz GDINJIGHQDWOAD-RITPCOANSA-N 0 0 156.185 0.967 10 0 ACAERN CC(=O)C(=O)NCCc1ccc[nH]1 258813895 573597724 /nfs/dbraw/zinc/59/77/24/573597724.db2.gz AUYSLXPUVYOUMA-UHFFFAOYSA-N 0 0 180.207 0.262 10 0 ACAERN C=COCCCNC=O 78730704 573597775 /nfs/dbraw/zinc/59/77/75/573597775.db2.gz BOQJDAXNZFXXMU-UHFFFAOYSA-N 0 0 129.159 0.283 10 0 ACAERN C[NH+](C)C[C@@]1(O)CC[C@@H](C(=O)[O-])C1 257835756 573599038 /nfs/dbraw/zinc/59/90/38/573599038.db2.gz KYQPWKUCWABEFT-VXNVDRBHSA-N 0 0 187.239 0.164 10 0 ACAERN CC[C@@H]1CC(=O)N[C@@H]1C 78730658 573598817 /nfs/dbraw/zinc/59/88/17/573598817.db2.gz OEJKSMPYHSRFFY-PHDIDXHHSA-N 0 0 127.187 0.921 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H](F)c1ccccc1O 257835782 573598823 /nfs/dbraw/zinc/59/88/23/573598823.db2.gz INYLUMIIQCKJAW-HTQZYQBOSA-N 0 0 199.181 0.815 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2n1CCC2 82396645 573598853 /nfs/dbraw/zinc/59/88/53/573598853.db2.gz GAZDRXHSIHQJAA-MRVPVSSYSA-N 0 0 180.207 0.519 10 0 ACAERN Cc1cc(N)nc2c1cnn2C 238456825 573598875 /nfs/dbraw/zinc/59/88/75/573598875.db2.gz ACFWUTSRKVGIEX-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN CC1C(=O)N=C([C@@H]2CCCO2)NC1=O 83710605 573598886 /nfs/dbraw/zinc/59/88/86/573598886.db2.gz TURHJJDDWKHFPH-LURJTMIESA-N 0 0 196.206 0.635 10 0 ACAERN CC(C)OC(=O)c1oncc1N 258070728 573598897 /nfs/dbraw/zinc/59/88/97/573598897.db2.gz HFLGAWJCYXWWMC-UHFFFAOYSA-N 0 0 170.168 0.822 10 0 ACAERN Nc1cnc([C@@H]2CCCO2)nc1 83710567 573598931 /nfs/dbraw/zinc/59/89/31/573598931.db2.gz ZMFPPQBDSRLLMP-ZETCQYMHSA-N 0 0 165.196 0.910 10 0 ACAERN CCc1noc2c1C(=O)C[C@H](O)C2 82396121 573598952 /nfs/dbraw/zinc/59/89/52/573598952.db2.gz IUYXJYKEPCMJJJ-YFKPBYRVSA-N 0 0 181.191 0.727 10 0 ACAERN C[C@@H]1CC[C@@H]2[C@@H](O)C[C@@H]2C1=O 238445929 573598957 /nfs/dbraw/zinc/59/89/57/573598957.db2.gz WUIPYFXWYSLWAD-KVPKETBZSA-N 0 0 154.209 0.982 10 0 ACAERN Nc1nc([C@@H]2CCCO2)ns1 83710574 573598974 /nfs/dbraw/zinc/59/89/74/573598974.db2.gz PYSTVZGYCBYTJL-BYPYZUCNSA-N 0 0 171.225 0.972 10 0 ACAERN C[C@]1(C(N)=O)CCC[C@]1(C)C(N)=O 238456811 573598981 /nfs/dbraw/zinc/59/89/81/573598981.db2.gz KDGDNKPQZQKUHA-RKDXNWHRSA-N 0 0 184.239 0.154 10 0 ACAERN CCc1nnc2n1[C@@H](CO)CCC2 258070887 573599001 /nfs/dbraw/zinc/59/90/01/573599001.db2.gz DNAMGJXZLNFBLA-SSDOTTSWSA-N 0 0 181.239 0.710 10 0 ACAERN C[C@@]12NC(=O)C[C@@H]1CCO2 238457123 573599012 /nfs/dbraw/zinc/59/90/12/573599012.db2.gz KFEUSXZUYJVGDM-FSPLSTOPSA-N 0 0 141.170 0.259 10 0 ACAERN C[C@@H](C[NH2+]Cc1cc[nH]c1)C(=O)[O-] 258814943 573599106 /nfs/dbraw/zinc/59/91/06/573599106.db2.gz FSHNEBLGCGJPKO-ZETCQYMHSA-N 0 0 182.223 0.825 10 0 ACAERN Nc1ncccc1[C@H](O)[C@@H]1CCCO1 83711592 573599846 /nfs/dbraw/zinc/59/98/46/573599846.db2.gz GZZFQLKMJOJLDT-IUCAKERBSA-N 0 0 194.234 0.876 10 0 ACAERN C[C@@H](O)[C@H](C)c1c(N)[nH]n(C)c1=O 238445888 573600465 /nfs/dbraw/zinc/60/04/65/573600465.db2.gz ZXESKZOZMIPEFN-CRCLSJGQSA-N 0 0 185.227 0.192 10 0 ACAERN C[C@H](O)[C@@H](C)SC(N)=S 238456665 573599815 /nfs/dbraw/zinc/59/98/15/573599815.db2.gz FEDAKNXYTSHXHJ-IUYQGCFVSA-N 0 0 165.283 0.733 10 0 ACAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])n(C)c1 82395325 573599852 /nfs/dbraw/zinc/59/98/52/573599852.db2.gz PONKSWXRAHVOHI-MRVPVSSYSA-N 0 0 182.223 0.288 10 0 ACAERN CC[C@@H]1C(=O)N[C@H]1C(C)=O 146812316 573599907 /nfs/dbraw/zinc/59/99/07/573599907.db2.gz OBKZMIMJXXNXCM-WDSKDSINSA-N 0 0 141.170 0.100 10 0 ACAERN Cc1ccc(C)c2c(=O)[nH]c(=O)[nH]c12 146422587 573599927 /nfs/dbraw/zinc/59/99/27/573599927.db2.gz RIRKSQSHEAGDGB-UHFFFAOYSA-N 0 0 190.202 0.833 10 0 ACAERN Cn1ccnc1[C@H](O)[C@@H]1CCCO1 83711071 573599965 /nfs/dbraw/zinc/59/99/65/573599965.db2.gz QRXSTJMPDAUGRV-JGVFFNPUSA-N 0 0 182.223 0.633 10 0 ACAERN C[C@]1(Cl)C(=O)[C@@H]2CC=C[C@@]21O 238457249 573599967 /nfs/dbraw/zinc/59/99/67/573599967.db2.gz ODNTVFNBZHOMLS-APQOSEDMSA-N 0 0 172.611 0.874 10 0 ACAERN Cc1cc(CNC=O)no1 78737796 573600017 /nfs/dbraw/zinc/60/00/17/573600017.db2.gz SCHFGGYXKFIHTJ-UHFFFAOYSA-N 0 0 140.142 0.229 10 0 ACAERN CC[C@@]1(C)CNC(=O)O1 78737962 573600077 /nfs/dbraw/zinc/60/00/77/573600077.db2.gz VKEBHHZWWJHLRI-LURJTMIESA-N 0 0 129.159 0.895 10 0 ACAERN Cn1nccc1[C@@H](O)[C@H]1CCCO1 83711210 573600086 /nfs/dbraw/zinc/60/00/86/573600086.db2.gz HJYIAEURWMXVTG-RKDXNWHRSA-N 0 0 182.223 0.633 10 0 ACAERN O=C1C[C@H](C2CCCC2)ON1CCO 257835803 573600110 /nfs/dbraw/zinc/60/01/10/573600110.db2.gz IOYBGKVNRCPMEJ-SECBINFHSA-N 0 0 199.250 0.701 10 0 ACAERN C[C@@H]([NH3+])c1cnc(C(=O)[O-])o1 259137829 573600111 /nfs/dbraw/zinc/60/01/11/573600111.db2.gz GKAHTXLEFBOARA-GSVOUGTGSA-N 0 0 156.141 0.393 10 0 ACAERN CC[C@]1(C)CNC(=O)O1 78737961 573600128 /nfs/dbraw/zinc/60/01/28/573600128.db2.gz VKEBHHZWWJHLRI-ZCFIWIBFSA-N 0 0 129.159 0.895 10 0 ACAERN CCOC(=O)[C@@H](N)c1coc(C)n1 259616231 573600132 /nfs/dbraw/zinc/60/01/32/573600132.db2.gz FLBAWOKIZXHASM-ZETCQYMHSA-N 0 0 184.195 0.546 10 0 ACAERN C[C@]1(C2CCOCC2)CCNC(=O)N1 257835776 573600156 /nfs/dbraw/zinc/60/01/56/573600156.db2.gz INRDHLWLONAYSU-SNVBAGLBSA-N 0 0 198.266 0.875 10 0 ACAERN CC[C@H](C)[C@@H]1CC(=O)N1 78737638 573600167 /nfs/dbraw/zinc/60/01/67/573600167.db2.gz YSKDIPNVHFJQQM-WDSKDSINSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]2O[C@@H]21 238445932 573600202 /nfs/dbraw/zinc/60/02/02/573600202.db2.gz HOIVYBXPZHDWNZ-PRMYIZFSSA-N 0 0 126.155 0.753 10 0 ACAERN CC[C@@H]([NH3+])c1cc(=O)[n-]o1 75528567 573600209 /nfs/dbraw/zinc/60/02/09/573600209.db2.gz JUYHQRKUPXXAAI-SCSAIBSYSA-N 0 0 142.158 0.790 10 0 ACAERN O=c1[nH]c(CCO)nc2c1CCC2 257835672 573600289 /nfs/dbraw/zinc/60/02/89/573600289.db2.gz KWWCUVPXOGETTN-UHFFFAOYSA-N 0 0 180.207 0.206 10 0 ACAERN Cc1ccc(C)c2c1OC(C(N)=O)O2 238457137 573600298 /nfs/dbraw/zinc/60/02/98/573600298.db2.gz LZOOGYNNOCYOIX-UHFFFAOYSA-N 0 0 193.202 0.886 10 0 ACAERN Nc1nccc(NCc2cc[nH]n2)n1 236386091 573600322 /nfs/dbraw/zinc/60/03/22/573600322.db2.gz FONIMRXBBUJVCG-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN N[S@](=O)CCc1cccc(O)c1 259523465 573600333 /nfs/dbraw/zinc/60/03/33/573600333.db2.gz AMJMETFZFIKVHI-GFCCVEGCSA-N 0 0 185.248 0.557 10 0 ACAERN C[C@]1(Cc2ccccc2)O[C@H]1C(N)=O 238457053 573600379 /nfs/dbraw/zinc/60/03/79/573600379.db2.gz GHAHWGFMOQYSCI-GXSJLCMTSA-N 0 0 191.230 0.872 10 0 ACAERN O[C@H](C1CC1)[C@H]1CCCO1 83711234 573600387 /nfs/dbraw/zinc/60/03/87/573600387.db2.gz FDVDQUAULGJFHI-HTQZYQBOSA-N 0 0 142.198 0.936 10 0 ACAERN C[NH+](C)C[C@]1(O)CC[C@H](C(=O)[O-])C1 257835753 573600770 /nfs/dbraw/zinc/60/07/70/573600770.db2.gz KYQPWKUCWABEFT-CBAPKCEASA-N 0 0 187.239 0.164 10 0 ACAERN CCC(CC)NC=O 78737682 573600771 /nfs/dbraw/zinc/60/07/71/573600771.db2.gz TVHQHWWEPNHLCH-UHFFFAOYSA-N 0 0 115.176 0.921 10 0 ACAERN [NH3+]CNCCc1ccc(F)cc1 258814782 573600804 /nfs/dbraw/zinc/60/08/04/573600804.db2.gz FPTCKMKWMXNPAE-UHFFFAOYSA-N 0 0 168.215 0.874 10 0 ACAERN C[C@H]1OCC[C@@H]1CN1CCC(=O)C1=O 235621751 573600808 /nfs/dbraw/zinc/60/08/08/573600808.db2.gz RTAHSKGJKIJFFW-HTQZYQBOSA-N 0 0 197.234 0.213 10 0 ACAERN [NH3+]C[C@@H]1CSCC[C@H]1C(=O)[O-] 259138552 573600878 /nfs/dbraw/zinc/60/08/78/573600878.db2.gz GMFFBPUQFCBMEP-PHDIDXHHSA-N 0 0 175.253 0.399 10 0 ACAERN C[C@H]1CC(=O)[C@@]1(C)O 238457066 573600882 /nfs/dbraw/zinc/60/08/82/573600882.db2.gz IDHHFUWARSKPPC-NJGYIYPDSA-N 0 0 114.144 0.346 10 0 ACAERN CC[C@]1(C)CC(=O)N(CCCO)O1 257835669 573600891 /nfs/dbraw/zinc/60/08/91/573600891.db2.gz KWVABXPQDBAVIX-SECBINFHSA-N 0 0 187.239 0.701 10 0 ACAERN CC(=O)O[C@H]1C[C@@H](C)NC(=S)N1 238456781 573600914 /nfs/dbraw/zinc/60/09/14/573600914.db2.gz USQZQFDCMBLRJE-XINAWCOVSA-N 0 0 188.252 0.132 10 0 ACAERN Nc1nccc(Nc2cncnc2)n1 236386567 573600942 /nfs/dbraw/zinc/60/09/42/573600942.db2.gz GRLXLMHMZYEFDI-UHFFFAOYSA-N 0 0 188.194 0.592 10 0 ACAERN C[NH+](C)C[C@@]1(O)CC[C@H](C(=O)[O-])C1 257835754 573600945 /nfs/dbraw/zinc/60/09/45/573600945.db2.gz KYQPWKUCWABEFT-IONNQARKSA-N 0 0 187.239 0.164 10 0 ACAERN c1noc(CCNCc2cocn2)n1 308646823 573600959 /nfs/dbraw/zinc/60/09/59/573600959.db2.gz ICLXKIHLOGTSBI-UHFFFAOYSA-N 0 0 194.194 0.390 10 0 ACAERN C[C@H]([NH3+])c1cnc(C(=O)[O-])o1 259137849 573601437 /nfs/dbraw/zinc/60/14/37/573601437.db2.gz GKAHTXLEFBOARA-VKHMYHEASA-N 0 0 156.141 0.393 10 0 ACAERN CCc1c(C(=O)OC)nn(CC)c1N 257835893 573600992 /nfs/dbraw/zinc/60/09/92/573600992.db2.gz KPPSPJJQICRTAU-UHFFFAOYSA-N 0 0 197.238 0.834 10 0 ACAERN CC(C)[C@@H](O)CCNc1nnnn1C 308646562 573601058 /nfs/dbraw/zinc/60/10/58/573601058.db2.gz HXXLDFJKQDFWHW-ZETCQYMHSA-N 0 0 199.258 0.029 10 0 ACAERN C[C@H](N)S(=O)(=O)c1cccs1 259138113 573601039 /nfs/dbraw/zinc/60/10/39/573601039.db2.gz DKYPZDAGGSOCIT-RXMQYKEDSA-N 0 0 191.277 0.827 10 0 ACAERN C[C@@](F)(CC(=O)[O-])[C@@H]1CC[NH2+]C1 257835703 573601063 /nfs/dbraw/zinc/60/10/63/573601063.db2.gz KXTZLHRWDVEJNT-HTRCEHHLSA-N 0 0 175.203 0.799 10 0 ACAERN C[C@@H](N)c1nc([C@@H]2CCOC2)no1 83715691 573601678 /nfs/dbraw/zinc/60/16/78/573601678.db2.gz XAEBGDWIFFNHHK-PHDIDXHHSA-N 0 0 183.211 0.593 10 0 ACAERN C[C@]1(Cl)C(=O)[C@H]2CC=C[C@@]21O 238457264 573601165 /nfs/dbraw/zinc/60/11/65/573601165.db2.gz ODNTVFNBZHOMLS-MHSYXAOVSA-N 0 0 172.611 0.874 10 0 ACAERN C[C@@]12N=C1CCCC2=O 238457078 573601171 /nfs/dbraw/zinc/60/11/71/573601171.db2.gz ZLKCZIOSICNURR-SSDOTTSWSA-N 0 0 123.155 0.953 10 0 ACAERN Cn1ccnc1C[C@H](F)C(=O)[O-] 86749167 573601685 /nfs/dbraw/zinc/60/16/85/573601685.db2.gz LWVQXDIUDRFZQT-YFKPBYRVSA-N 0 0 172.159 0.385 10 0 ACAERN CCC[C@H]1CNC(=O)O1 78730909 573601193 /nfs/dbraw/zinc/60/11/93/573601193.db2.gz QRDLRQBHRVUZJE-YFKPBYRVSA-N 0 0 129.159 0.895 10 0 ACAERN CCc1n[nH]c(CCn2cccn2)n1 308645915 573601219 /nfs/dbraw/zinc/60/12/19/573601219.db2.gz HIEOQXBJAZHVPL-UHFFFAOYSA-N 0 0 191.238 0.806 10 0 ACAERN CC[C@H]1CC(=O)N[C@@H]1C 78730661 573601233 /nfs/dbraw/zinc/60/12/33/573601233.db2.gz OEJKSMPYHSRFFY-RITPCOANSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@@H](c1cccc(O)c1)[C@@H]([NH3+])C(=O)[O-] 107428638 573601239 /nfs/dbraw/zinc/60/12/39/573601239.db2.gz OJRWBXVDDMATOX-IMTBSYHQSA-N 0 0 195.218 0.908 10 0 ACAERN OCc1ccnc([C@H]2CCCO2)n1 83714899 573601241 /nfs/dbraw/zinc/60/12/41/573601241.db2.gz OHPQJJGCPWDHIP-MRVPVSSYSA-N 0 0 180.207 0.820 10 0 ACAERN Cc1ncc(C(N)=O)cc1O 75539363 573605027 /nfs/dbraw/zinc/60/50/27/573605027.db2.gz YKLORIAFXLWYJI-UHFFFAOYSA-N 0 0 152.153 0.195 10 0 ACAERN CNCc1nc([C@@H]2CCOC2)no1 83715883 573601304 /nfs/dbraw/zinc/60/13/04/573601304.db2.gz HSOHIQULYDLOLA-ZCFIWIBFSA-N 0 0 183.211 0.293 10 0 ACAERN Cn1nccc1C(=O)[C@@H]1CCOC1 83716297 573601715 /nfs/dbraw/zinc/60/17/15/573601715.db2.gz RSPUNUQIFJQEIB-SSDOTTSWSA-N 0 0 180.207 0.639 10 0 ACAERN NN[C@@H](N)c1ccccc1F 259139198 573601370 /nfs/dbraw/zinc/60/13/70/573601370.db2.gz BAPKGKDGRKKJBD-SSDOTTSWSA-N 0 0 155.176 0.246 10 0 ACAERN Cc1cc(=O)n2c(n1)N[C@@H](C)CC2 238456588 573601379 /nfs/dbraw/zinc/60/13/79/573601379.db2.gz HPYBADFXTFOGFW-LURJTMIESA-N 0 0 179.223 0.756 10 0 ACAERN [NH3+]Cc1cnc([C@@H]2CCOC2)nc1 83718121 573601701 /nfs/dbraw/zinc/60/17/01/573601701.db2.gz PACUEIPFAPWYRW-MRVPVSSYSA-N 0 0 179.223 0.439 10 0 ACAERN Cn1ccc(NC#N)n1 86780644 573612222 /nfs/dbraw/zinc/61/22/22/573612222.db2.gz JFIUXQIVUPFKJU-UHFFFAOYSA-N 0 0 122.131 0.313 10 0 ACAERN C[C@@H]1CNc2c(N)ncnc2N1 238457301 573601440 /nfs/dbraw/zinc/60/14/40/573601440.db2.gz CVHCDVXUEJYMEU-SCSAIBSYSA-N 0 0 165.200 0.285 10 0 ACAERN Nc1nnc(N2C[C@H]3CCC[C@@H]3C2)o1 236395671 573601457 /nfs/dbraw/zinc/60/14/57/573601457.db2.gz YANMOONXAZBCPZ-RNFRBKRXSA-N 0 0 194.238 0.888 10 0 ACAERN C[NH2+][C@H](c1nccn1C)[C@@H]1CCOC1 83717285 573601459 /nfs/dbraw/zinc/60/14/59/573601459.db2.gz OJTOIVBYCJBJBN-BDAKNGLRSA-N 0 0 195.266 0.717 10 0 ACAERN O=Cc1cnc([C@H]2CCOC2)nc1 83718084 573601474 /nfs/dbraw/zinc/60/14/74/573601474.db2.gz ZETVWADRICMCKH-QMMMGPOBSA-N 0 0 178.191 0.793 10 0 ACAERN O=C(c1cncnc1)[C@@H]1CCOC1 83716217 573601483 /nfs/dbraw/zinc/60/14/83/573601483.db2.gz AXHQABBQDYWRCP-SSDOTTSWSA-N 0 0 178.191 0.696 10 0 ACAERN OCC1(c2nccs2)COC1 259526173 573601484 /nfs/dbraw/zinc/60/14/84/573601484.db2.gz PZRYZGLUIVVTKV-UHFFFAOYSA-N 0 0 171.221 0.403 10 0 ACAERN CNc1nc([C@@H]2CCOC2)no1 83718040 573601492 /nfs/dbraw/zinc/60/14/92/573601492.db2.gz HYGPJJRUCFZRSF-RXMQYKEDSA-N 0 0 169.184 0.615 10 0 ACAERN C[C@H]1CC(=O)[C@H](C)CC(=O)N1 238457459 573601494 /nfs/dbraw/zinc/60/14/94/573601494.db2.gz JPXLWYJNWDQQEM-RITPCOANSA-N 0 0 155.197 0.490 10 0 ACAERN C[C@H](N)c1nc([C@@H]2CCOC2)no1 83715689 573601548 /nfs/dbraw/zinc/60/15/48/573601548.db2.gz XAEBGDWIFFNHHK-NTSWFWBYSA-N 0 0 183.211 0.593 10 0 ACAERN C[C@@H](O)Cc1nc([C@H]2CCCO2)no1 83715207 573601566 /nfs/dbraw/zinc/60/15/66/573601566.db2.gz OXBXTNCTRUIRIB-RNFRBKRXSA-N 0 0 198.222 0.844 10 0 ACAERN C[C@]1(C(N)=S)CSC(=O)N1 238457433 573601582 /nfs/dbraw/zinc/60/15/82/573601582.db2.gz GVPYWFGDXIUTQH-RXMQYKEDSA-N 0 0 176.266 0.488 10 0 ACAERN CN[C@@H](NN)c1cccc(C)c1 259137320 573601585 /nfs/dbraw/zinc/60/15/85/573601585.db2.gz HFZIZRRJDCPKAX-VIFPVBQESA-N 0 0 165.240 0.676 10 0 ACAERN C[C@@H](O)c1nc([C@@H]2CCCO2)no1 83715196 573601604 /nfs/dbraw/zinc/60/16/04/573601604.db2.gz RHPAQGKGUPBRCA-RITPCOANSA-N 0 0 184.195 0.974 10 0 ACAERN C[C@@H]1[C@H](CC(=O)[O-])NC[C@@H]2CCC[N@@H+]21 238457370 573601612 /nfs/dbraw/zinc/60/16/12/573601612.db2.gz ZHTKMAQIYUZPLK-VGMNWLOBSA-N 0 0 198.266 0.286 10 0 ACAERN Cc1nc(N)nc([C@H]2CCCO2)n1 83715405 573601619 /nfs/dbraw/zinc/60/16/19/573601619.db2.gz ONRHUQNAMPLSFQ-ZCFIWIBFSA-N 0 0 180.211 0.614 10 0 ACAERN CN[C@@H](C)c1nc([C@H]2CCOC2)no1 83715849 573601627 /nfs/dbraw/zinc/60/16/27/573601627.db2.gz FKJNKWZCANRHEB-BQBZGAKWSA-N 0 0 197.238 0.854 10 0 ACAERN C[C@@H](O)c1nc([C@@H]2CCOC2)no1 83718526 573601645 /nfs/dbraw/zinc/60/16/45/573601645.db2.gz JEJCXQGEWODSOT-PHDIDXHHSA-N 0 0 184.195 0.627 10 0 ACAERN C[C@@]([NH3+])(O)c1ccccc1C=O 238456827 573601658 /nfs/dbraw/zinc/60/16/58/573601658.db2.gz IQFHZVFXPVHZQH-SECBINFHSA-N 0 0 165.192 0.623 10 0 ACAERN C[C@H](O)[C@@H](C)c1c(N)[nH]n(C)c1=O 238457046 573601663 /nfs/dbraw/zinc/60/16/63/573601663.db2.gz ZXESKZOZMIPEFN-UHNVWZDZSA-N 0 0 185.227 0.192 10 0 ACAERN C[C@H](O)c1nc([C@H]2CCOC2)no1 83718530 573603233 /nfs/dbraw/zinc/60/32/33/573603233.db2.gz JEJCXQGEWODSOT-WDSKDSINSA-N 0 0 184.195 0.627 10 0 ACAERN N[C@]1(C(=O)[O-])CCC[N@@H+]2CCCC[C@H]21 107434620 573603395 /nfs/dbraw/zinc/60/33/95/573603395.db2.gz FCZLFVQKJVFOHM-WCBMZHEXSA-N 0 0 198.266 0.417 10 0 ACAERN CNc1nc([C@H]2CCOC2)no1 83718042 573603398 /nfs/dbraw/zinc/60/33/98/573603398.db2.gz HYGPJJRUCFZRSF-YFKPBYRVSA-N 0 0 169.184 0.615 10 0 ACAERN OCc1cnc([C@@H]2CCCO2)nc1 83714901 573603797 /nfs/dbraw/zinc/60/37/97/573603797.db2.gz YEOHCDAKPIGQJQ-QMMMGPOBSA-N 0 0 180.207 0.820 10 0 ACAERN CN[C@H](NN)c1ccc(OC)c(C)c1 259139972 573603800 /nfs/dbraw/zinc/60/38/00/573603800.db2.gz HLQMBGAJZITDPK-SNVBAGLBSA-N 0 0 195.266 0.685 10 0 ACAERN CCOC(=O)c1noc2cncnc12 259527694 573602691 /nfs/dbraw/zinc/60/26/91/573602691.db2.gz YFDXXHIGQSTUKN-UHFFFAOYSA-N 0 0 193.162 0.795 10 0 ACAERN Cc1cc(NN)nc([C@H]2CCCO2)n1 83714699 573602718 /nfs/dbraw/zinc/60/27/18/573602718.db2.gz PRTJLHBIHHCATP-SSDOTTSWSA-N 0 0 194.238 0.922 10 0 ACAERN C[C@H]1CCCS(=O)(=O)[C@H]1CO 238446763 573602739 /nfs/dbraw/zinc/60/27/39/573602739.db2.gz XLYFOIRIPCMTJA-BQBZGAKWSA-N 0 0 178.253 0.192 10 0 ACAERN Cc1ncn2c(N)ncnc12 75538372 573602746 /nfs/dbraw/zinc/60/27/46/573602746.db2.gz LOXQJZVYPPSMRW-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN CC(C)(N)c1nc([C@@H]2CCOC2)no1 83715778 573602752 /nfs/dbraw/zinc/60/27/52/573602752.db2.gz RDCCQHXYAXQBNY-ZCFIWIBFSA-N 0 0 197.238 0.767 10 0 ACAERN C[C@H]1C(=O)C(=O)N2CCCC[C@H]12 238447257 573602757 /nfs/dbraw/zinc/60/27/57/573602757.db2.gz WGWSYMFSYIDTIZ-RNFRBKRXSA-N 0 0 167.208 0.586 10 0 ACAERN O=C([C@H]1CCOC1)[C@H]1CCOC1 83716018 573602774 /nfs/dbraw/zinc/60/27/74/573602774.db2.gz WEZRXDSQHGOJPD-YUMQZZPRSA-N 0 0 170.208 0.629 10 0 ACAERN C[C@@H](O)Cc1nc([C@H]2CCOC2)no1 83718546 573602815 /nfs/dbraw/zinc/60/28/15/573602815.db2.gz TVBHDRGISPQBIX-RQJHMYQMSA-N 0 0 198.222 0.497 10 0 ACAERN O=C([O-])[C@]1(O)CCC[N@@H+]2CCCC[C@H]21 107435204 573602830 /nfs/dbraw/zinc/60/28/30/573602830.db2.gz SXUOFEUWZARRTG-WPRPVWTQSA-N 0 0 199.250 0.450 10 0 ACAERN C[C@H]1[C@@H]([NH3+])C(=O)N1Cc1ccccc1 238446314 573602840 /nfs/dbraw/zinc/60/28/40/573602840.db2.gz IDKVWYIXOZZERZ-WCBMZHEXSA-N 0 0 190.246 0.745 10 0 ACAERN Cc1c(N)nc([C@H]2CCOC2)[nH]c1=O 83715970 573602854 /nfs/dbraw/zinc/60/28/54/573602854.db2.gz KMRJCJLUCGVSHP-LURJTMIESA-N 0 0 195.222 0.164 10 0 ACAERN Cc1cn2nc(N)sc2n1 75540989 573602873 /nfs/dbraw/zinc/60/28/73/573602873.db2.gz NNUUPANRLOKMAT-UHFFFAOYSA-N 0 0 154.198 0.681 10 0 ACAERN Nc1ncnc([C@@H]2CCCO2)n1 83715407 573602875 /nfs/dbraw/zinc/60/28/75/573602875.db2.gz LZBJBVWXWADVBR-YFKPBYRVSA-N 0 0 166.184 0.305 10 0 ACAERN C[C@@H]1CCCC(CO)(CO)[C@@H]1O 238446394 573602887 /nfs/dbraw/zinc/60/28/87/573602887.db2.gz CZADSFRKROOKSZ-HTQZYQBOSA-N 0 0 174.240 0.138 10 0 ACAERN CC[C@H](CO)S(=O)(=O)CC 259123524 573602893 /nfs/dbraw/zinc/60/28/93/573602893.db2.gz CFGZYLIITKTJHC-ZCFIWIBFSA-N 0 0 166.242 0.192 10 0 ACAERN Cc1nc2cc([C@H](N)NN)ccc2o1 259527599 573602902 /nfs/dbraw/zinc/60/29/02/573602902.db2.gz SPURLDUHGIZXEI-SECBINFHSA-N 0 0 192.222 0.557 10 0 ACAERN Cn1cc(CC(=O)[C@H]2CCOC2)cn1 83716144 573602904 /nfs/dbraw/zinc/60/29/04/573602904.db2.gz TUPLVIWLMNRRHZ-VIFPVBQESA-N 0 0 194.234 0.568 10 0 ACAERN Nc1nc([C@H]2CCCO2)no1 83714759 573602949 /nfs/dbraw/zinc/60/29/49/573602949.db2.gz VSSJBLKYRWAFKU-SCSAIBSYSA-N 0 0 155.157 0.503 10 0 ACAERN Cc1cc(=O)[nH]c(C)c1O 238446522 573602955 /nfs/dbraw/zinc/60/29/55/573602955.db2.gz JLICGUDEGKCYKM-UHFFFAOYSA-N 0 0 139.154 0.697 10 0 ACAERN COc1ccc2nc(CCO)nn2c1 258071672 573602972 /nfs/dbraw/zinc/60/29/72/573602972.db2.gz VWUQSTSMGLXJRS-UHFFFAOYSA-N 0 0 193.206 0.273 10 0 ACAERN Cc1nc(NC2CC2)ncc1N 259527772 573602977 /nfs/dbraw/zinc/60/29/77/573602977.db2.gz AVZDDBOJDIVASX-UHFFFAOYSA-N 0 0 164.212 0.942 10 0 ACAERN COC(=O)[C@H](c1ccccn1)N(C)C 259124147 573602981 /nfs/dbraw/zinc/60/29/81/573602981.db2.gz RXSDPQRCCQAKBC-VIFPVBQESA-N 0 0 194.234 0.857 10 0 ACAERN Cn1ccnc1C[C@@H](F)C(=O)[O-] 86749168 573603048 /nfs/dbraw/zinc/60/30/48/573603048.db2.gz LWVQXDIUDRFZQT-RXMQYKEDSA-N 0 0 172.159 0.385 10 0 ACAERN COC(=O)c1nc(C)ncc1C 259616505 573603068 /nfs/dbraw/zinc/60/30/68/573603068.db2.gz FMBOKJDSXAULJY-UHFFFAOYSA-N 0 0 166.180 0.880 10 0 ACAERN CCNC(=O)CCC(=O)CC 238283585 573603091 /nfs/dbraw/zinc/60/30/91/573603091.db2.gz XPWMJBIJUGOTDS-UHFFFAOYSA-N 0 0 157.213 0.882 10 0 ACAERN O=Cc1nc([C@H]2CCCO2)no1 83715101 573603093 /nfs/dbraw/zinc/60/30/93/573603093.db2.gz WMIMYQUFJIJHGB-RXMQYKEDSA-N 0 0 168.152 0.734 10 0 ACAERN CNC(=O)[C@]1(C)N=C1c1ccccc1 223182312 573603175 /nfs/dbraw/zinc/60/31/75/573603175.db2.gz SSAKCHLQLZDFSX-LLVKDONJSA-N 0 0 188.230 0.994 10 0 ACAERN Cc1cc(=O)[nH]c(NCC=O)n1 238446769 573603176 /nfs/dbraw/zinc/60/31/76/573603176.db2.gz HEQUNFCWPMZEPS-NSCUHMNNSA-N 0 0 167.168 0.519 10 0 ACAERN [NH3+][C@H](C1CCOCC1)[C@@H]1C[C@@H]1C(=O)[O-] 259525430 573603195 /nfs/dbraw/zinc/60/31/95/573603195.db2.gz WAIMJXQPSHMYMI-HRDYMLBCSA-N 0 0 199.250 0.461 10 0 ACAERN Cc1nc(N)c(=S)[nH]c1C 75542241 573603204 /nfs/dbraw/zinc/60/32/04/573603204.db2.gz YZPKDIGXCXOPPH-UHFFFAOYSA-N 0 0 155.226 0.964 10 0 ACAERN CC(C)(C)OC[C@H]1O[C@H]1CO 197421002 573603215 /nfs/dbraw/zinc/60/32/15/573603215.db2.gz PEYXBAIMFLNATN-NKWVEPMBSA-N 0 0 160.213 0.561 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])C1(C2CCC2)COC1 259140562 573603268 /nfs/dbraw/zinc/60/32/68/573603268.db2.gz HVVJAEPSCQUPDB-QMMMGPOBSA-N 0 0 199.250 0.605 10 0 ACAERN Cc1ncnc2c1N(C=O)[C@@H](C)CN2 238447165 573603307 /nfs/dbraw/zinc/60/33/07/573603307.db2.gz SGCBPBOKUZLLMN-LURJTMIESA-N 0 0 192.222 0.562 10 0 ACAERN COC(=N)[C@H]1CCCO1 83714304 573603313 /nfs/dbraw/zinc/60/33/13/573603313.db2.gz NRJLFJBUEYITSZ-RXMQYKEDSA-N 0 0 129.159 0.789 10 0 ACAERN COC[NH2+]CCc1ccc[nH]1 259123092 573603316 /nfs/dbraw/zinc/60/33/16/573603316.db2.gz QDUFUWNZVIDYMD-UHFFFAOYSA-N 0 0 154.213 0.751 10 0 ACAERN BrNCCc1c[nH]cn1 224385503 573603337 /nfs/dbraw/zinc/60/33/37/573603337.db2.gz HIKOXHZUKBRBRM-UHFFFAOYSA-N 0 0 190.044 0.852 10 0 ACAERN Cn1ccnc1C(=O)[C@H]1CCOC1 83716100 573603344 /nfs/dbraw/zinc/60/33/44/573603344.db2.gz YGOBRPADAGYNCO-ZETCQYMHSA-N 0 0 180.207 0.639 10 0 ACAERN OCc1cnnn1-c1cccc(O)c1 258818845 573603350 /nfs/dbraw/zinc/60/33/50/573603350.db2.gz RIMUGSZQOKBKSP-UHFFFAOYSA-N 0 0 191.190 0.465 10 0 ACAERN CNC(=O)CN[C@H](C)c1ccon1 393541275 573603406 /nfs/dbraw/zinc/60/34/06/573603406.db2.gz ZQYXLOWIZQNSOB-ZCFIWIBFSA-N 0 0 183.211 0.071 10 0 ACAERN [NH3+]Cc1ccnc([C@H]2CCOC2)n1 83718092 573603431 /nfs/dbraw/zinc/60/34/31/573603431.db2.gz NDTLHBWNGINIOS-ZETCQYMHSA-N 0 0 179.223 0.439 10 0 ACAERN Nc1cnnn1-c1cccc(F)c1 257836292 573603446 /nfs/dbraw/zinc/60/34/46/573603446.db2.gz LBJHAYHWKUAEIL-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN NCc1nc([C@H]2CCOC2)no1 83715594 573603468 /nfs/dbraw/zinc/60/34/68/573603468.db2.gz MCWQQLOSBCLIGI-YFKPBYRVSA-N 0 0 169.184 0.032 10 0 ACAERN C[NH2+]Cc1ccnc([C@@H]2CCOC2)n1 83718094 573603489 /nfs/dbraw/zinc/60/34/89/573603489.db2.gz DGNUBWCEDWYAJB-MRVPVSSYSA-N 0 0 193.250 0.700 10 0 ACAERN CO[C@H]1C=CC[C@H](CNC(C)=O)O1 223184675 573603519 /nfs/dbraw/zinc/60/35/19/573603519.db2.gz WSOGZLRUHCIMNY-RKDXNWHRSA-N 0 0 185.223 0.440 10 0 ACAERN C[C@H](O)c1nc([C@H]2CCCO2)no1 83715198 573603526 /nfs/dbraw/zinc/60/35/26/573603526.db2.gz RHPAQGKGUPBRCA-NTSWFWBYSA-N 0 0 184.195 0.974 10 0 ACAERN CNCc1nc([C@H]2CCOC2)no1 83715885 573603543 /nfs/dbraw/zinc/60/35/43/573603543.db2.gz HSOHIQULYDLOLA-LURJTMIESA-N 0 0 183.211 0.293 10 0 ACAERN O=C([O-])[C@@]1(O)CCC[N@@H+]2CCCC[C@H]21 107435200 573603550 /nfs/dbraw/zinc/60/35/50/573603550.db2.gz SXUOFEUWZARRTG-WCBMZHEXSA-N 0 0 199.250 0.450 10 0 ACAERN OCc1nc([C@H]2CCCO2)no1 83715217 573603572 /nfs/dbraw/zinc/60/35/72/573603572.db2.gz VZANAPLXQLYHEY-RXMQYKEDSA-N 0 0 170.168 0.413 10 0 ACAERN O=C(c1cncnc1)[C@H]1CCOC1 83716219 573603609 /nfs/dbraw/zinc/60/36/09/573603609.db2.gz AXHQABBQDYWRCP-ZETCQYMHSA-N 0 0 178.191 0.696 10 0 ACAERN C[C@H](C[NH+](C)C)NCc1ccn(C)n1 130562637 573603616 /nfs/dbraw/zinc/60/36/16/573603616.db2.gz QCTJMRLDQXJHKU-SECBINFHSA-N 0 0 196.298 0.460 10 0 ACAERN Cc1ccc(NC#N)nn1 259124144 573603634 /nfs/dbraw/zinc/60/36/34/573603634.db2.gz CDCNHIZCVAKRGE-UHFFFAOYSA-N 0 0 134.142 0.678 10 0 ACAERN CC(=O)O[C@H]1C[C@H](C)NC(=S)N1 238446214 573603642 /nfs/dbraw/zinc/60/36/42/573603642.db2.gz USQZQFDCMBLRJE-NJGYIYPDSA-N 0 0 188.252 0.132 10 0 ACAERN CC(C)(C)OC[C@@H]1O[C@H]1CO 197421019 573603644 /nfs/dbraw/zinc/60/36/44/573603644.db2.gz PEYXBAIMFLNATN-BQBZGAKWSA-N 0 0 160.213 0.561 10 0 ACAERN CC(C)CCN1CC(=O)N(C)CC1=O 259123226 573603663 /nfs/dbraw/zinc/60/36/63/573603663.db2.gz CHGIMKSFNBFMIS-UHFFFAOYSA-N 0 0 198.266 0.333 10 0 ACAERN NNC1(c2ccc(F)cc2)COC1 258502613 573603666 /nfs/dbraw/zinc/60/36/66/573603666.db2.gz FCDPXQCQZUTALC-UHFFFAOYSA-N 0 0 182.198 0.515 10 0 ACAERN CCOC(=O)Cc1cc(C=O)cn1C 259525580 573603669 /nfs/dbraw/zinc/60/36/69/573603669.db2.gz DRZYIAQLXNVHEX-UHFFFAOYSA-N 0 0 195.218 0.943 10 0 ACAERN Cc1ccc([C@]2(C)C[NH2+]CCN2)o1 259124314 573603684 /nfs/dbraw/zinc/60/36/84/573603684.db2.gz RYRJZWOQABCDMR-JTQLQIEISA-N 0 0 180.251 0.996 10 0 ACAERN O=C1NOC[C@@H](c2ccccc2)N1 257836392 573603686 /nfs/dbraw/zinc/60/36/86/573603686.db2.gz LDKQESGKPPXKAA-QMMMGPOBSA-N 0 0 178.191 0.972 10 0 ACAERN CN[C@H](C)c1nc([C@H]2CCOC2)no1 83715851 573603704 /nfs/dbraw/zinc/60/37/04/573603704.db2.gz FKJNKWZCANRHEB-RQJHMYQMSA-N 0 0 197.238 0.854 10 0 ACAERN CC(=O)[C@]12C=C[C@@H]1[C@@H](C)C(=O)O2 238446946 573603716 /nfs/dbraw/zinc/60/37/16/573603716.db2.gz BNZQKEIRBCOBFC-SLBFFKMLSA-N 0 0 166.176 0.693 10 0 ACAERN C[C@@H](/C=C/C[C@@H]1CCC(=O)N1)OC=O 393540915 573603733 /nfs/dbraw/zinc/60/37/33/573603733.db2.gz YPARRMMRSKGPEP-AHQHDXANSA-N 0 0 197.234 0.773 10 0 ACAERN [NH3+][C@H](C1CCOCC1)[C@H]1C[C@H]1C(=O)[O-] 259525428 573603738 /nfs/dbraw/zinc/60/37/38/573603738.db2.gz WAIMJXQPSHMYMI-DJLDLDEBSA-N 0 0 199.250 0.461 10 0 ACAERN C[NH2+]Cc1cnc([C@@H]2CCOC2)nc1 83718125 573603743 /nfs/dbraw/zinc/60/37/43/573603743.db2.gz LSZJHCONFKHADN-SECBINFHSA-N 0 0 193.250 0.700 10 0 ACAERN C[NH2+][C@H](CC(=O)OC)c1cc[nH]c1 259123071 573603748 /nfs/dbraw/zinc/60/37/48/573603748.db2.gz BILIJUUDOMNLLZ-MRVPVSSYSA-N 0 0 182.223 0.838 10 0 ACAERN Cc1ccsc1NC(=O)CO 258819378 573603766 /nfs/dbraw/zinc/60/37/66/573603766.db2.gz LLAHNLNWHACMPM-UHFFFAOYSA-N 0 0 171.221 0.987 10 0 ACAERN C[C@@H](O)c1nc([C@H]2CCCO2)no1 83715199 573603816 /nfs/dbraw/zinc/60/38/16/573603816.db2.gz RHPAQGKGUPBRCA-PHDIDXHHSA-N 0 0 184.195 0.974 10 0 ACAERN CN[C@@H](C)c1nc([C@@H]2CCOC2)no1 83715846 573603821 /nfs/dbraw/zinc/60/38/21/573603821.db2.gz FKJNKWZCANRHEB-NKWVEPMBSA-N 0 0 197.238 0.854 10 0 ACAERN C[C@@H]1C[C@H](C(=O)N(C)C)C[C@@H]1O 238446471 573603826 /nfs/dbraw/zinc/60/38/26/573603826.db2.gz PNRQQUOWYUDRKW-CSMHCCOUSA-N 0 0 171.240 0.482 10 0 ACAERN O=C([C@@H]1CCOC1)[C@@H]1CCOC1 83716015 573603834 /nfs/dbraw/zinc/60/38/34/573603834.db2.gz WEZRXDSQHGOJPD-HTQZYQBOSA-N 0 0 170.208 0.629 10 0 ACAERN C[NH2+][C@H](c1cncnc1)[C@H]1CCOC1 83717137 573603855 /nfs/dbraw/zinc/60/38/55/573603855.db2.gz PCRYKRRWZRSRLJ-WPRPVWTQSA-N 0 0 193.250 0.774 10 0 ACAERN CNc1nc([C@@H]2CCCO2)no1 83714766 573603919 /nfs/dbraw/zinc/60/39/19/573603919.db2.gz NMBJBALWTFDGCK-YFKPBYRVSA-N 0 0 169.184 0.963 10 0 ACAERN O=Cc1nc([C@H]2CCOC2)no1 83718378 573603925 /nfs/dbraw/zinc/60/39/25/573603925.db2.gz ILTXFHBFBQMHGW-YFKPBYRVSA-N 0 0 168.152 0.386 10 0 ACAERN Nc1ncccc1[C@H]([NH3+])[C@H]1CCOC1 83716925 573603941 /nfs/dbraw/zinc/60/39/41/573603941.db2.gz UTPFEILYESGJFE-IONNQARKSA-N 0 0 193.250 0.700 10 0 ACAERN C[C@H](O)Cc1nc([C@H]2CCOC2)no1 83718542 573603950 /nfs/dbraw/zinc/60/39/50/573603950.db2.gz TVBHDRGISPQBIX-BQBZGAKWSA-N 0 0 198.222 0.497 10 0 ACAERN Cc1cc(CO)nc([C@H]2CCOC2)n1 83718182 573603956 /nfs/dbraw/zinc/60/39/56/573603956.db2.gz JQJJZZWULALUIQ-QMMMGPOBSA-N 0 0 194.234 0.781 10 0 ACAERN NC(=O)C1(c2ccccc2)COC1 258817924 573606267 /nfs/dbraw/zinc/60/62/67/573606267.db2.gz YMZHMYYCPVPGAS-UHFFFAOYSA-N 0 0 177.203 0.440 10 0 ACAERN C[C@H](O)c1nc([C@@H]2CCOC2)no1 83718522 573603992 /nfs/dbraw/zinc/60/39/92/573603992.db2.gz JEJCXQGEWODSOT-NTSWFWBYSA-N 0 0 184.195 0.627 10 0 ACAERN CC(C)(C)OC[C@H]1O[C@@H]1CO 197421036 573604015 /nfs/dbraw/zinc/60/40/15/573604015.db2.gz PEYXBAIMFLNATN-RNFRBKRXSA-N 0 0 160.213 0.561 10 0 ACAERN [NH3+][C@H](CO)SC1CCCC1 259123231 573604017 /nfs/dbraw/zinc/60/40/17/573604017.db2.gz CBCPCXQGZOESHA-ZETCQYMHSA-N 0 0 161.270 0.939 10 0 ACAERN CC(C)(N)c1nc([C@H]2CCOC2)no1 83715780 573604018 /nfs/dbraw/zinc/60/40/18/573604018.db2.gz RDCCQHXYAXQBNY-LURJTMIESA-N 0 0 197.238 0.767 10 0 ACAERN NNc1ccnc([C@@H]2CCCO2)n1 83714722 573606199 /nfs/dbraw/zinc/60/61/99/573606199.db2.gz PRQXRRZGBHDQIM-LURJTMIESA-N 0 0 180.211 0.614 10 0 ACAERN O=Cc1ccnc([C@@H]2CCOC2)n1 83718074 573604090 /nfs/dbraw/zinc/60/40/90/573604090.db2.gz WYSMANSDMAMVPS-SSDOTTSWSA-N 0 0 178.191 0.793 10 0 ACAERN O=c1c2c([n-]n1C1CCC1)CC[NH2+]C2 257838001 573604100 /nfs/dbraw/zinc/60/41/00/573604100.db2.gz LGQWCKPCYDNUQM-UHFFFAOYSA-N 0 0 193.250 0.959 10 0 ACAERN NNc1ccnc([C@H]2CCCO2)n1 83714724 573604123 /nfs/dbraw/zinc/60/41/23/573604123.db2.gz PRQXRRZGBHDQIM-ZCFIWIBFSA-N 0 0 180.211 0.614 10 0 ACAERN C[C@@H](NCc1ncon1)[C@@H]1CCCO1 308647515 573604127 /nfs/dbraw/zinc/60/41/27/573604127.db2.gz ICOWDLIVFFZBSZ-SFYZADRCSA-N 0 0 197.238 0.727 10 0 ACAERN CC(=O)Cc1nc([C@@H]2CCOC2)no1 83718385 573604134 /nfs/dbraw/zinc/60/41/34/573604134.db2.gz FEHNQUCBLTXIRK-SSDOTTSWSA-N 0 0 196.206 0.705 10 0 ACAERN Cc1cnc([S@](C)=O)o1 147501797 573604137 /nfs/dbraw/zinc/60/41/37/573604137.db2.gz GQRJYPGJHFIZOB-SECBINFHSA-N 0 0 145.183 0.720 10 0 ACAERN O=Cc1c[nH]c([C@H]2CCOC2)n1 83718879 573604140 /nfs/dbraw/zinc/60/41/40/573604140.db2.gz NJLYYYYALASZOU-LURJTMIESA-N 0 0 166.180 0.726 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CCc2ccncc21 82397931 573604142 /nfs/dbraw/zinc/60/41/42/573604142.db2.gz YFTLAJMSDBMUHK-QMMMGPOBSA-N 0 0 178.191 0.353 10 0 ACAERN CCc1ccc2ncc(C[NH3+])n2n1 259124204 573606208 /nfs/dbraw/zinc/60/62/08/573606208.db2.gz RXYUDSPISKWOHG-UHFFFAOYSA-N 0 0 176.223 0.750 10 0 ACAERN C[C@H](O)Cc1nc([C@@H]2CCCO2)no1 83715201 573604206 /nfs/dbraw/zinc/60/42/06/573604206.db2.gz OXBXTNCTRUIRIB-BQBZGAKWSA-N 0 0 198.222 0.844 10 0 ACAERN C[C@@H](O)[C@H](CO)C1=CC=CC1 238447074 573604229 /nfs/dbraw/zinc/60/42/29/573604229.db2.gz NXBNZMQFQKVSJZ-APPZFPTMSA-N 0 0 154.209 0.862 10 0 ACAERN Cc1cc(=O)[nH]c(=O)s1 238446235 573604246 /nfs/dbraw/zinc/60/42/46/573604246.db2.gz WBIALWFVGUKQEH-UHFFFAOYSA-N 0 0 143.167 0.105 10 0 ACAERN CCC1(CC)C[C@@H](N)C(=O)O1 75543075 573604254 /nfs/dbraw/zinc/60/42/54/573604254.db2.gz BYZMMYCLUABVBZ-ZCFIWIBFSA-N 0 0 157.213 0.819 10 0 ACAERN O=C([O-])C[C@@]1(O)CCC[N@@H+]2CCC[C@H]21 107435173 573604266 /nfs/dbraw/zinc/60/42/66/573604266.db2.gz IJFHVEUDCDMUNH-WPRPVWTQSA-N 0 0 199.250 0.450 10 0 ACAERN C[NH2+][C@@H](c1nccn1C)[C@H]1CCOC1 83717287 573604271 /nfs/dbraw/zinc/60/42/71/573604271.db2.gz OJTOIVBYCJBJBN-DTWKUNHWSA-N 0 0 195.266 0.717 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCCC12CCOCC2 107435221 573604293 /nfs/dbraw/zinc/60/42/93/573604293.db2.gz JDFAIVLCAJNRIL-SNVBAGLBSA-N 0 0 199.250 0.749 10 0 ACAERN C[C@H](CO)CNc1nc(C2CC2)no1 308648394 573604303 /nfs/dbraw/zinc/60/43/03/573604303.db2.gz IZPDLTXWSGXKBK-LURJTMIESA-N 0 0 197.238 0.987 10 0 ACAERN O=Cc1ccnc([C@H]2CCOC2)n1 83718075 573604353 /nfs/dbraw/zinc/60/43/53/573604353.db2.gz WYSMANSDMAMVPS-ZETCQYMHSA-N 0 0 178.191 0.793 10 0 ACAERN COC(=N)[C@@H]1CCCO1 83714302 573604376 /nfs/dbraw/zinc/60/43/76/573604376.db2.gz NRJLFJBUEYITSZ-YFKPBYRVSA-N 0 0 129.159 0.789 10 0 ACAERN COc1cc(CNN)c(OC)cc1C 259124736 573604386 /nfs/dbraw/zinc/60/43/86/573604386.db2.gz CDVGRGGEQPHZON-UHFFFAOYSA-N 0 0 196.250 0.976 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nnc(N)o1 86756824 573606272 /nfs/dbraw/zinc/60/62/72/573606272.db2.gz AQYVMPSGELPCND-CRCLSJGQSA-N 0 0 169.184 0.544 10 0 ACAERN Cc1cc(C[NH3+])nc([C@H]2CCOC2)n1 83718113 573604412 /nfs/dbraw/zinc/60/44/12/573604412.db2.gz NNQSBYXZDINSAI-QMMMGPOBSA-N 0 0 193.250 0.748 10 0 ACAERN C[C@H]1OCC[C@H]1c1nnc(N)o1 86756822 573604432 /nfs/dbraw/zinc/60/44/32/573604432.db2.gz AQYVMPSGELPCND-RFZPGFLSSA-N 0 0 169.184 0.544 10 0 ACAERN O=C1C[C@@H]2COC[C@H](C1)C2CO 259525432 573604448 /nfs/dbraw/zinc/60/44/48/573604448.db2.gz AQGCVTWGSKLPAU-AVSFMBPQSA-N 0 0 170.208 0.220 10 0 ACAERN C[C@@H](O)Cc1nc([C@@H]2CCCO2)no1 83715204 573604452 /nfs/dbraw/zinc/60/44/52/573604452.db2.gz OXBXTNCTRUIRIB-RQJHMYQMSA-N 0 0 198.222 0.844 10 0 ACAERN C[NH2+]Cc1cnc([C@H]2CCOC2)nc1 83718127 573604461 /nfs/dbraw/zinc/60/44/61/573604461.db2.gz LSZJHCONFKHADN-VIFPVBQESA-N 0 0 193.250 0.700 10 0 ACAERN CO[C@H]1C=CC[C@@H](CNC(C)=O)O1 223184618 573604471 /nfs/dbraw/zinc/60/44/71/573604471.db2.gz WSOGZLRUHCIMNY-DTWKUNHWSA-N 0 0 185.223 0.440 10 0 ACAERN C[C@@H](NCc1ncon1)[C@H]1CCCO1 308647513 573604479 /nfs/dbraw/zinc/60/44/79/573604479.db2.gz ICOWDLIVFFZBSZ-HTQZYQBOSA-N 0 0 197.238 0.727 10 0 ACAERN Nc1ncccc1C(=O)[C@@H]1CCOC1 83716265 573604525 /nfs/dbraw/zinc/60/45/25/573604525.db2.gz HIJIEVUZYNRLAB-SSDOTTSWSA-N 0 0 192.218 0.883 10 0 ACAERN Cc1cc([C@H](C)N[C@@H](C)C(N)=O)no1 308649121 573604527 /nfs/dbraw/zinc/60/45/27/573604527.db2.gz JIEXJRAWDQOXMI-BQBZGAKWSA-N 0 0 197.238 0.507 10 0 ACAERN O=C1NOC[C@H](c2ccccc2)N1 257836390 573606222 /nfs/dbraw/zinc/60/62/22/573606222.db2.gz LDKQESGKPPXKAA-MRVPVSSYSA-N 0 0 178.191 0.972 10 0 ACAERN NC(=O)C1(C2CCCC2)COC1 258817802 573604567 /nfs/dbraw/zinc/60/45/67/573604567.db2.gz YJNGLICHVROLGB-UHFFFAOYSA-N 0 0 169.224 0.679 10 0 ACAERN C[C@@H](O)[C@H](CO)C1C=CC=C1 238447104 573604568 /nfs/dbraw/zinc/60/45/68/573604568.db2.gz SPQNTFSCPMHTJH-APPZFPTMSA-N 0 0 154.209 0.718 10 0 ACAERN CCOCCOc1c[nH+]ccc1N 393585954 573604617 /nfs/dbraw/zinc/60/46/17/573604617.db2.gz RZQOUHIFFMORBY-UHFFFAOYSA-N 0 0 182.223 0.909 10 0 ACAERN CNCc1noc([C@@H]2CCO[C@H]2C)n1 86761031 573604621 /nfs/dbraw/zinc/60/46/21/573604621.db2.gz SDOQSSWIGYXVSU-NKWVEPMBSA-N 0 0 197.238 0.681 10 0 ACAERN C[C@@H]1C=C[C@@H]([C@@H]([NH3+])C(=O)[O-])C1 238446585 573604630 /nfs/dbraw/zinc/60/46/30/573604630.db2.gz MLYJMHSOUKWHHS-FSDSQADBSA-N 0 0 155.197 0.611 10 0 ACAERN OCc1nc([C@@H]2CCOC2)no1 83718561 573604643 /nfs/dbraw/zinc/60/46/43/573604643.db2.gz DUINEYBKJLZPPC-RXMQYKEDSA-N 0 0 170.168 0.066 10 0 ACAERN C[C@H](O)Cc1nc([C@H]2CCCO2)no1 83715206 573604677 /nfs/dbraw/zinc/60/46/77/573604677.db2.gz OXBXTNCTRUIRIB-NKWVEPMBSA-N 0 0 198.222 0.844 10 0 ACAERN O=Cc1c[nH]c([C@@H]2CCOC2)n1 83718876 573604695 /nfs/dbraw/zinc/60/46/95/573604695.db2.gz NJLYYYYALASZOU-ZCFIWIBFSA-N 0 0 166.180 0.726 10 0 ACAERN [NH3+][C@H](C1CCOCC1)[C@@H]1C[C@H]1C(=O)[O-] 259525431 573604725 /nfs/dbraw/zinc/60/47/25/573604725.db2.gz WAIMJXQPSHMYMI-IWSPIJDZSA-N 0 0 199.250 0.461 10 0 ACAERN OCc1ccnc([C@@H]2CCCO2)n1 83714896 573604745 /nfs/dbraw/zinc/60/47/45/573604745.db2.gz OHPQJJGCPWDHIP-QMMMGPOBSA-N 0 0 180.207 0.820 10 0 ACAERN OCc1cnc([C@H]2CCOC2)nc1 83718178 573604751 /nfs/dbraw/zinc/60/47/51/573604751.db2.gz UJDCFKXOBWGELD-QMMMGPOBSA-N 0 0 180.207 0.473 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nc(N)no1 86761101 573604770 /nfs/dbraw/zinc/60/47/70/573604770.db2.gz HCELWIWASUWYOP-CRCLSJGQSA-N 0 0 169.184 0.544 10 0 ACAERN O=C([O-])C[C@]1(O)CCC[N@@H+]2CCC[C@H]21 107435167 573604771 /nfs/dbraw/zinc/60/47/71/573604771.db2.gz IJFHVEUDCDMUNH-WCBMZHEXSA-N 0 0 199.250 0.450 10 0 ACAERN O=C([O-])[C@@]1(O)CC[N@@H+]2CCCC[C@H]2C1 107435192 573604781 /nfs/dbraw/zinc/60/47/81/573604781.db2.gz YLIWBSYLTTWRMY-WCBMZHEXSA-N 0 0 199.250 0.450 10 0 ACAERN C[C@H]1OCC[C@H]1c1nc(N)n[nH]1 86756814 573604783 /nfs/dbraw/zinc/60/47/83/573604783.db2.gz BDILMFVGZLBMBH-RFZPGFLSSA-N 0 0 168.200 0.279 10 0 ACAERN Nc1ccnc([C@H]2CCCO2)n1 83714589 573604813 /nfs/dbraw/zinc/60/48/13/573604813.db2.gz CWOJNXGDYRAWHT-ZCFIWIBFSA-N 0 0 165.196 0.910 10 0 ACAERN O=C([O-])C[C@@]1(O)CCC[N@@H+]2CCC[C@@H]21 107435170 573604832 /nfs/dbraw/zinc/60/48/32/573604832.db2.gz IJFHVEUDCDMUNH-SCZZXKLOSA-N 0 0 199.250 0.450 10 0 ACAERN NCc1nc([C@@H]2CCOC2)no1 83715592 573604834 /nfs/dbraw/zinc/60/48/34/573604834.db2.gz MCWQQLOSBCLIGI-RXMQYKEDSA-N 0 0 169.184 0.032 10 0 ACAERN CNc1nc([C@H]2CCCO2)no1 83714769 573604843 /nfs/dbraw/zinc/60/48/43/573604843.db2.gz NMBJBALWTFDGCK-RXMQYKEDSA-N 0 0 169.184 0.963 10 0 ACAERN O=C([O-])c1csc(CC2C[NH2+]C2)n1 257836661 573604864 /nfs/dbraw/zinc/60/48/64/573604864.db2.gz ISAUEGROYVWHQY-UHFFFAOYSA-N 0 0 198.247 0.603 10 0 ACAERN COc1ccccc1CC[S@](N)=O 258071390 573604900 /nfs/dbraw/zinc/60/49/00/573604900.db2.gz LNFPGRCIGLUIER-CYBMUJFWSA-N 0 0 199.275 0.860 10 0 ACAERN CNC(=O)[C@@]1(C)N=C1c1ccccc1 223182366 573604903 /nfs/dbraw/zinc/60/49/03/573604903.db2.gz SSAKCHLQLZDFSX-NSHDSACASA-N 0 0 188.230 0.994 10 0 ACAERN Cn1cc(CC(=O)[C@@H]2CCOC2)cn1 83716142 573604956 /nfs/dbraw/zinc/60/49/56/573604956.db2.gz TUPLVIWLMNRRHZ-SECBINFHSA-N 0 0 194.234 0.568 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nc(N)n[nH]1 86756818 573604962 /nfs/dbraw/zinc/60/49/62/573604962.db2.gz BDILMFVGZLBMBH-UHNVWZDZSA-N 0 0 168.200 0.279 10 0 ACAERN COc1ccccc1CC[S@@](N)=O 258071393 573604969 /nfs/dbraw/zinc/60/49/69/573604969.db2.gz LNFPGRCIGLUIER-ZDUSSCGKSA-N 0 0 199.275 0.860 10 0 ACAERN COC(=O)C1(N)CC[NH+](C2CC2)CC1 107434537 573604992 /nfs/dbraw/zinc/60/49/92/573604992.db2.gz CLXZAENWTRHPAX-UHFFFAOYSA-N 0 0 198.266 0.115 10 0 ACAERN CCc1nc(N)nc([C@H]2CCCO2)n1 83715412 573605009 /nfs/dbraw/zinc/60/50/09/573605009.db2.gz YXPMBTWBVUQORD-ZCFIWIBFSA-N 0 0 194.238 0.868 10 0 ACAERN OCc1nc([C@@H]2CCCO2)no1 83715218 573605015 /nfs/dbraw/zinc/60/50/15/573605015.db2.gz VZANAPLXQLYHEY-YFKPBYRVSA-N 0 0 170.168 0.413 10 0 ACAERN OC1(CCCN2CCOCC2)CC1 258071118 573605053 /nfs/dbraw/zinc/60/50/53/573605053.db2.gz QJQGFNOIAIBISX-UHFFFAOYSA-N 0 0 185.267 0.624 10 0 ACAERN C[C@H]1C=C[C@@H](C)[C@H]2C(=O)NC(=O)[C@@H]12 238446489 573605065 /nfs/dbraw/zinc/60/50/65/573605065.db2.gz ZBZADBRDRDUNTD-KVFPUHGPSA-N 0 0 179.219 0.717 10 0 ACAERN Cc1cc(NN)nc([C@@H]2CCCO2)n1 83714698 573605082 /nfs/dbraw/zinc/60/50/82/573605082.db2.gz PRTJLHBIHHCATP-ZETCQYMHSA-N 0 0 194.238 0.922 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nnc(N)o1 86756826 573605126 /nfs/dbraw/zinc/60/51/26/573605126.db2.gz AQYVMPSGELPCND-UHNVWZDZSA-N 0 0 169.184 0.544 10 0 ACAERN Cc1ccc2c(c1)N(CCO)C(=O)C2 257836628 573605138 /nfs/dbraw/zinc/60/51/38/573605138.db2.gz KXJSFTCWMOAJIW-UHFFFAOYSA-N 0 0 191.230 0.876 10 0 ACAERN OCc1cnc([C@@H]2CCOC2)nc1 83718176 573605156 /nfs/dbraw/zinc/60/51/56/573605156.db2.gz UJDCFKXOBWGELD-MRVPVSSYSA-N 0 0 180.207 0.473 10 0 ACAERN CONC(=O)[C@H]1CCO[C@H]1C 86758858 573605157 /nfs/dbraw/zinc/60/51/57/573605157.db2.gz GQXZAPSTKGEWQV-WDSKDSINSA-N 0 0 159.185 0.089 10 0 ACAERN C[C@H]1CCCNC(=O)CCOC1=O 238446083 573605161 /nfs/dbraw/zinc/60/51/61/573605161.db2.gz NMCUGLTZJAIWRL-ZETCQYMHSA-N 0 0 185.223 0.466 10 0 ACAERN C[C@@]12CC[C@@H]1COC(=O)N2 238447062 573605168 /nfs/dbraw/zinc/60/51/68/573605168.db2.gz VUEPCXMXEVDYNL-IYSWYEEDSA-N 0 0 141.170 0.895 10 0 ACAERN [NH3+]C[C@H]1CCSC[C@@H]1C(=O)[O-] 259526138 573605170 /nfs/dbraw/zinc/60/51/70/573605170.db2.gz ALJDUZXDHQEYIT-RITPCOANSA-N 0 0 175.253 0.399 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+][C@@H](C)CN(C)C 130575586 573605174 /nfs/dbraw/zinc/60/51/74/573605174.db2.gz PJTYQRRDCLXFQS-YUMQZZPRSA-N 0 0 188.271 0.389 10 0 ACAERN C[NH2+][C@H](c1cncnc1)[C@@H]1CCOC1 83717133 573605193 /nfs/dbraw/zinc/60/51/93/573605193.db2.gz PCRYKRRWZRSRLJ-SCZZXKLOSA-N 0 0 193.250 0.774 10 0 ACAERN Cc1cc(N)cc(=O)c(O)c1 238446676 573605211 /nfs/dbraw/zinc/60/52/11/573605211.db2.gz WFMHFIPKVZXMCY-UHFFFAOYSA-N 0 0 151.165 0.643 10 0 ACAERN OCCc1nnc2cccc(F)n12 257836401 573605219 /nfs/dbraw/zinc/60/52/19/573605219.db2.gz LDPBCMIDUOUSHM-UHFFFAOYSA-N 0 0 181.170 0.403 10 0 ACAERN [NH3+]C[C@@H]1CCSC[C@@H]1C(=O)[O-] 259526146 573606288 /nfs/dbraw/zinc/60/62/88/573606288.db2.gz ALJDUZXDHQEYIT-WDSKDSINSA-N 0 0 175.253 0.399 10 0 ACAERN Cc1nc(N)nc([C@@H]2CCOC2)n1 83718846 573605240 /nfs/dbraw/zinc/60/52/40/573605240.db2.gz ZSBZBDMQEHBNOL-ZCFIWIBFSA-N 0 0 180.211 0.266 10 0 ACAERN CCc1nc(N)nc([C@H]2CCOC2)n1 83718856 573605259 /nfs/dbraw/zinc/60/52/59/573605259.db2.gz LZHQPBVYSAXNAD-LURJTMIESA-N 0 0 194.238 0.520 10 0 ACAERN Cc1cc([C@H](C)N[C@H](C)C(N)=O)no1 308649122 573605270 /nfs/dbraw/zinc/60/52/70/573605270.db2.gz JIEXJRAWDQOXMI-NKWVEPMBSA-N 0 0 197.238 0.507 10 0 ACAERN C[C@@H](/C=C/C[C@H]1CCC(=O)N1)OC=O 393540917 573605273 /nfs/dbraw/zinc/60/52/73/573605273.db2.gz YPARRMMRSKGPEP-JKRGSOBMSA-N 0 0 197.234 0.773 10 0 ACAERN [NH3+][C@H](C1CCOCC1)[C@H]1C[C@@H]1C(=O)[O-] 259525433 573605287 /nfs/dbraw/zinc/60/52/87/573605287.db2.gz WAIMJXQPSHMYMI-XHNCKOQMSA-N 0 0 199.250 0.461 10 0 ACAERN C[C@@H](Nc1cnn(C)c1)C(C)(C)O 83726192 573607745 /nfs/dbraw/zinc/60/77/45/573607745.db2.gz COOYGUSDZAJVNJ-SSDOTTSWSA-N 0 0 183.255 0.991 10 0 ACAERN CC(=O)c1nc([C@@H]2CCOC2)no1 83718381 573605314 /nfs/dbraw/zinc/60/53/14/573605314.db2.gz HTNHMZIPJMSANQ-ZCFIWIBFSA-N 0 0 182.179 0.776 10 0 ACAERN C[C@@H](C(N)=O)[C@@H](CO)c1ccccc1 238476722 573605349 /nfs/dbraw/zinc/60/53/49/573605349.db2.gz KRYQMTFCNFVRRK-PSASIEDQSA-N 0 0 193.246 0.884 10 0 ACAERN OCc1ccnc([C@@H]2CCOC2)n1 83718173 573605365 /nfs/dbraw/zinc/60/53/65/573605365.db2.gz HYHWZPSILVQKDL-SSDOTTSWSA-N 0 0 180.207 0.473 10 0 ACAERN C[C@H](O)c1cc2c(cnn2C)c(=O)o1 238446520 573605380 /nfs/dbraw/zinc/60/53/80/573605380.db2.gz AGSRADQXRZBEIO-YFKPBYRVSA-N 0 0 194.190 0.580 10 0 ACAERN C/C=C/C(=O)NCc1ccn(C)n1 124728849 573606291 /nfs/dbraw/zinc/60/62/91/573606291.db2.gz XKGRRMNECANJNL-ONEGZZNKSA-N 0 0 179.223 0.612 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nc(N)n[nH]1 86756816 573605409 /nfs/dbraw/zinc/60/54/09/573605409.db2.gz BDILMFVGZLBMBH-CRCLSJGQSA-N 0 0 168.200 0.279 10 0 ACAERN C[C@H]1CCCS(=O)(=O)[C@@H]1CO 238446735 573605413 /nfs/dbraw/zinc/60/54/13/573605413.db2.gz XLYFOIRIPCMTJA-NKWVEPMBSA-N 0 0 178.253 0.192 10 0 ACAERN C[NH2+][C@@H](CC(=O)OC)c1cc[nH]c1 259123073 573606294 /nfs/dbraw/zinc/60/62/94/573606294.db2.gz BILIJUUDOMNLLZ-QMMMGPOBSA-N 0 0 182.223 0.838 10 0 ACAERN Cc1nc2cc([C@@H](N)NN)ccc2o1 259527601 573605455 /nfs/dbraw/zinc/60/54/55/573605455.db2.gz SPURLDUHGIZXEI-VIFPVBQESA-N 0 0 192.222 0.557 10 0 ACAERN Nc1ncccc1C(=O)[C@H]1CCOC1 83716266 573605459 /nfs/dbraw/zinc/60/54/59/573605459.db2.gz HIJIEVUZYNRLAB-ZETCQYMHSA-N 0 0 192.218 0.883 10 0 ACAERN CN[C@H](C)c1nc([C@@H]2CCOC2)no1 83715847 573605475 /nfs/dbraw/zinc/60/54/75/573605475.db2.gz FKJNKWZCANRHEB-RNFRBKRXSA-N 0 0 197.238 0.854 10 0 ACAERN CC[C@@H](CO)S(=O)(=O)CC 259123519 573605493 /nfs/dbraw/zinc/60/54/93/573605493.db2.gz CFGZYLIITKTJHC-LURJTMIESA-N 0 0 166.242 0.192 10 0 ACAERN C[C@H]1CNc2nc(N)ncc2N1 238447069 573605509 /nfs/dbraw/zinc/60/55/09/573605509.db2.gz ILZFIYLCZDVGCE-BYPYZUCNSA-N 0 0 165.200 0.285 10 0 ACAERN C[C@@H]1CCCC(CO)(CO)[C@H]1O 238446409 573605528 /nfs/dbraw/zinc/60/55/28/573605528.db2.gz CZADSFRKROOKSZ-SFYZADRCSA-N 0 0 174.240 0.138 10 0 ACAERN C[C@H]1OCC[C@H]1c1nc(CN)no1 86760957 573605529 /nfs/dbraw/zinc/60/55/29/573605529.db2.gz GYCCPUMNZAENIA-PHDIDXHHSA-N 0 0 183.211 0.421 10 0 ACAERN Cc1cc(=O)[nH]c(=O)n1[Si](C)(C)C 238446188 573605560 /nfs/dbraw/zinc/60/55/60/573605560.db2.gz WSLJRHYERKRZEC-UHFFFAOYSA-N 0 0 198.298 0.528 10 0 ACAERN C[C@@H]1OCC[C@H]1C1N=NC(=S)N1 86758604 573605561 /nfs/dbraw/zinc/60/55/61/573605561.db2.gz WTKUCRCKIKIQDW-CRCLSJGQSA-N 0 0 185.252 0.986 10 0 ACAERN C[C@H](O)Cc1nc([C@@H]2CCOC2)no1 83718534 573605584 /nfs/dbraw/zinc/60/55/84/573605584.db2.gz TVBHDRGISPQBIX-NKWVEPMBSA-N 0 0 198.222 0.497 10 0 ACAERN CC(C)(C)NC(=O)[C@H](O)C(F)(F)F 142730849 573607750 /nfs/dbraw/zinc/60/77/50/573607750.db2.gz YNJKCXZCNIOSRT-BYPYZUCNSA-N 0 0 199.172 0.824 10 0 ACAERN Cc1cc(CO)nc([C@@H]2CCOC2)n1 83718180 573605600 /nfs/dbraw/zinc/60/56/00/573605600.db2.gz JQJJZZWULALUIQ-MRVPVSSYSA-N 0 0 194.234 0.781 10 0 ACAERN Cc1c(C=O)cc(C=O)n1C 75539088 573605606 /nfs/dbraw/zinc/60/56/06/573605606.db2.gz VYFIAVGZCRBUGS-UHFFFAOYSA-N 0 0 151.165 0.959 10 0 ACAERN Nc1ccnc([C@@H]2CCCO2)n1 83714587 573605608 /nfs/dbraw/zinc/60/56/08/573605608.db2.gz CWOJNXGDYRAWHT-LURJTMIESA-N 0 0 165.196 0.910 10 0 ACAERN Cc1ccc([C@@]2(C)C[NH2+]CCN2)o1 259124317 573605619 /nfs/dbraw/zinc/60/56/19/573605619.db2.gz RYRJZWOQABCDMR-SNVBAGLBSA-N 0 0 180.251 0.996 10 0 ACAERN C[C@H]1CNc2c(N)ncnc2N1 238445984 573605625 /nfs/dbraw/zinc/60/56/25/573605625.db2.gz CVHCDVXUEJYMEU-BYPYZUCNSA-N 0 0 165.200 0.285 10 0 ACAERN NC(=O)[C@@H]1CCNc2c(O)cccc21 257836641 573605642 /nfs/dbraw/zinc/60/56/42/573605642.db2.gz KYBFDOMHTNRKFQ-SSDOTTSWSA-N 0 0 192.218 0.777 10 0 ACAERN C[C@@H](CN(C)C)[NH2+][C@H](C)CC(=O)[O-] 130575793 573605690 /nfs/dbraw/zinc/60/56/90/573605690.db2.gz PJTYQRRDCLXFQS-SFYZADRCSA-N 0 0 188.271 0.389 10 0 ACAERN C[C@@H]1Cc2ccc(=O)[nH]c2O1 75539070 573605736 /nfs/dbraw/zinc/60/57/36/573605736.db2.gz XSKKWJCPTWBNMK-RXMQYKEDSA-N 0 0 151.165 0.698 10 0 ACAERN Cc1nc(N)nc([C@@H]2CCCO2)n1 83715403 573605739 /nfs/dbraw/zinc/60/57/39/573605739.db2.gz ONRHUQNAMPLSFQ-LURJTMIESA-N 0 0 180.211 0.614 10 0 ACAERN Nc1nc(Cl)nc2c1COC2 257836415 573605773 /nfs/dbraw/zinc/60/57/73/573605773.db2.gz LDSPPCQQJQILBD-UHFFFAOYSA-N 0 0 171.587 0.742 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+][C@H](C)CN(C)C 130576210 573605774 /nfs/dbraw/zinc/60/57/74/573605774.db2.gz PJTYQRRDCLXFQS-HTQZYQBOSA-N 0 0 188.271 0.389 10 0 ACAERN C[NH2+][C@@H](c1cncnc1)[C@@H]1CCOC1 83717131 573605778 /nfs/dbraw/zinc/60/57/78/573605778.db2.gz PCRYKRRWZRSRLJ-PSASIEDQSA-N 0 0 193.250 0.774 10 0 ACAERN O=C([O-])[C@]1(O)CC[N@@H+]2CCCC[C@H]2C1 107435196 573605783 /nfs/dbraw/zinc/60/57/83/573605783.db2.gz YLIWBSYLTTWRMY-WPRPVWTQSA-N 0 0 199.250 0.450 10 0 ACAERN [NH3+]Cc1ccnc([C@@H]2CCOC2)n1 83718089 573605789 /nfs/dbraw/zinc/60/57/89/573605789.db2.gz NDTLHBWNGINIOS-SSDOTTSWSA-N 0 0 179.223 0.439 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cccc(C(N)=O)c1 238457686 573605791 /nfs/dbraw/zinc/60/57/91/573605791.db2.gz DTXRVCZQXHLXJE-MUWHJKNJSA-N 0 0 194.234 0.166 10 0 ACAERN CCc1cnc(N)nc1OC 75540080 573605793 /nfs/dbraw/zinc/60/57/93/573605793.db2.gz ZCICRKIOUJCUGE-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN NCc1c[nH]c(=S)nc1N 224389169 573605806 /nfs/dbraw/zinc/60/58/06/573605806.db2.gz VPUPZJVXYMDEFX-UHFFFAOYSA-N 0 0 156.214 0.180 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])C1(C2CCC2)COC1 259140560 573605850 /nfs/dbraw/zinc/60/58/50/573605850.db2.gz HVVJAEPSCQUPDB-MRVPVSSYSA-N 0 0 199.250 0.605 10 0 ACAERN OCc1nc([C@H]2CCOC2)no1 83718562 573605863 /nfs/dbraw/zinc/60/58/63/573605863.db2.gz DUINEYBKJLZPPC-YFKPBYRVSA-N 0 0 170.168 0.066 10 0 ACAERN C[C@@H]1OCC[C@@H]1C1N=NC(=S)N1 86758608 573605870 /nfs/dbraw/zinc/60/58/70/573605870.db2.gz WTKUCRCKIKIQDW-WHFBIAKZSA-N 0 0 185.252 0.986 10 0 ACAERN O=Cc1nc([C@@H]2CCCO2)no1 83715102 573605881 /nfs/dbraw/zinc/60/58/81/573605881.db2.gz WMIMYQUFJIJHGB-YFKPBYRVSA-N 0 0 168.152 0.734 10 0 ACAERN Nc1ncccc1[C@@H]([NH3+])[C@@H]1CCOC1 83716924 573605891 /nfs/dbraw/zinc/60/58/91/573605891.db2.gz UTPFEILYESGJFE-APPZFPTMSA-N 0 0 193.250 0.700 10 0 ACAERN CCC(=O)c1c[nH]c(=O)[nH]c1=O 113466072 573605903 /nfs/dbraw/zinc/60/59/03/573605903.db2.gz PKFFPKQOJWTEAJ-UHFFFAOYSA-N 0 0 168.152 0.481 10 0 ACAERN CN[C@@H](NN)c1ccc(OC)c(C)c1 259139970 573605919 /nfs/dbraw/zinc/60/59/19/573605919.db2.gz HLQMBGAJZITDPK-JTQLQIEISA-N 0 0 195.266 0.685 10 0 ACAERN C[C@H]1[C@@H]2C(=O)NC(=S)N[C@@H]2C1(C)C 238446154 573605952 /nfs/dbraw/zinc/60/59/52/573605952.db2.gz QOPOWCRPEWGGBP-ZLUOBGJFSA-N 0 0 198.291 0.651 10 0 ACAERN O=Cc1nc([C@@H]2CCOC2)no1 83718377 573605956 /nfs/dbraw/zinc/60/59/56/573605956.db2.gz ILTXFHBFBQMHGW-RXMQYKEDSA-N 0 0 168.152 0.386 10 0 ACAERN CC(=O)CNC(=O)[C@@H]1CCO[C@H]1C 86757868 573605994 /nfs/dbraw/zinc/60/59/94/573605994.db2.gz XUQJOVIOQUCJJD-JGVFFNPUSA-N 0 0 185.223 0.117 10 0 ACAERN C[C@@H](O)[C@H](CO)C1=CCC=C1 238447088 573606320 /nfs/dbraw/zinc/60/63/20/573606320.db2.gz DQNXIWZBCQFOMG-APPZFPTMSA-N 0 0 154.209 0.862 10 0 ACAERN C[NH2+]Cc1ccnc([C@H]2CCOC2)n1 83718096 573606000 /nfs/dbraw/zinc/60/60/00/573606000.db2.gz DGNUBWCEDWYAJB-QMMMGPOBSA-N 0 0 193.250 0.700 10 0 ACAERN C[C@@H]1CCN2C(=O)CCC[C@]12O 223182095 573606006 /nfs/dbraw/zinc/60/60/06/573606006.db2.gz YMFFCGNYOQORNQ-APPZFPTMSA-N 0 0 169.224 0.727 10 0 ACAERN C[C@@]12CC[C@@H](O)[C@@H](CC1=O)C2=O 238446482 573606020 /nfs/dbraw/zinc/60/60/20/573606020.db2.gz WWEXHOKFRUGZOU-HCVRKRLWSA-N 0 0 168.192 0.306 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCCC12CCOCC2 107435223 573606041 /nfs/dbraw/zinc/60/60/41/573606041.db2.gz JDFAIVLCAJNRIL-JTQLQIEISA-N 0 0 199.250 0.749 10 0 ACAERN NC(=O)[C@H]1CCNc2c(O)cccc21 257836642 573606051 /nfs/dbraw/zinc/60/60/51/573606051.db2.gz KYBFDOMHTNRKFQ-ZETCQYMHSA-N 0 0 192.218 0.777 10 0 ACAERN C[NH+](C)CCc1cc(N)no1 259140274 573606058 /nfs/dbraw/zinc/60/60/58/573606058.db2.gz HENXQHNLKPRWLI-UHFFFAOYSA-N 0 0 155.201 0.361 10 0 ACAERN C[C@@H]1C(=O)C[C@H]2CCOC(=O)[C@@H]12 238446119 573606059 /nfs/dbraw/zinc/60/60/59/573606059.db2.gz HXKXFYJUMDAEEW-JKMUOGBPSA-N 0 0 168.192 0.775 10 0 ACAERN CNC(=O)CN[C@@H](C)c1ccon1 393541273 573606087 /nfs/dbraw/zinc/60/60/87/573606087.db2.gz ZQYXLOWIZQNSOB-LURJTMIESA-N 0 0 183.211 0.071 10 0 ACAERN C[Si](C)(C)[C@@H]1CNC(=O)O1 238446395 573606096 /nfs/dbraw/zinc/60/60/96/573606096.db2.gz IZMKNPVNNBFPCC-RXMQYKEDSA-N 0 0 159.261 0.972 10 0 ACAERN CONC(=O)[C@@H]1CCO[C@@H]1C 86758853 573606099 /nfs/dbraw/zinc/60/60/99/573606099.db2.gz GQXZAPSTKGEWQV-PHDIDXHHSA-N 0 0 159.185 0.089 10 0 ACAERN NCC(=O)NC(=O)C[C@@H]1C=CCCC1 147219900 573606114 /nfs/dbraw/zinc/60/61/14/573606114.db2.gz VHMMMWQOFNHXOS-MRVPVSSYSA-N 0 0 196.250 0.334 10 0 ACAERN Cn1nccc1C(=O)[C@H]1CCOC1 83716299 573606129 /nfs/dbraw/zinc/60/61/29/573606129.db2.gz RSPUNUQIFJQEIB-ZETCQYMHSA-N 0 0 180.207 0.639 10 0 ACAERN [NH3+][C@H](C(=O)[O-])C1CC[NH+](C2CC2)CC1 107434555 573606154 /nfs/dbraw/zinc/60/61/54/573606154.db2.gz CLGRZMDVOKEYIC-VIFPVBQESA-N 0 0 198.266 0.273 10 0 ACAERN OCc1ccnc([C@H]2CCOC2)n1 83718174 573606172 /nfs/dbraw/zinc/60/61/72/573606172.db2.gz HYHWZPSILVQKDL-ZETCQYMHSA-N 0 0 180.207 0.473 10 0 ACAERN Cn1nc([C@@H]2CCOC2)cc1C=O 259140060 573606174 /nfs/dbraw/zinc/60/61/74/573606174.db2.gz HEGAUOBUHHBRND-SSDOTTSWSA-N 0 0 180.207 0.737 10 0 ACAERN C[C@]1(C(=O)[O-])CC[N@@H+]2CCC[C@@H]21 238446924 573606348 /nfs/dbraw/zinc/60/63/48/573606348.db2.gz IZFZDGIEAYERQU-APPZFPTMSA-N 0 0 169.224 0.945 10 0 ACAERN C[C@@]([NH3+])(CO)c1cccc(F)c1CO 238446509 573606388 /nfs/dbraw/zinc/60/63/88/573606388.db2.gz OKVHGLRJJRQHRY-SNVBAGLBSA-N 0 0 199.225 0.484 10 0 ACAERN C[C@H]1C=C[C@@H](C)[C@@H]2C(=O)NC(=O)[C@H]12 238446556 573606403 /nfs/dbraw/zinc/60/64/03/573606403.db2.gz ZBZADBRDRDUNTD-SOSBWXJGSA-N 0 0 179.219 0.717 10 0 ACAERN CN1CCC(=O)[C@@H]1Cc1c[nH]cn1 82397144 573606409 /nfs/dbraw/zinc/60/64/09/573606409.db2.gz STWCXUQNPPZZSW-QMMMGPOBSA-N 0 0 179.223 0.225 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nc(CN)no1 86760962 573606425 /nfs/dbraw/zinc/60/64/25/573606425.db2.gz GYCCPUMNZAENIA-WDSKDSINSA-N 0 0 183.211 0.421 10 0 ACAERN C[C@H]1CCCN2CNC[NH+]=C12 238446037 573606449 /nfs/dbraw/zinc/60/64/49/573606449.db2.gz MZEKREGBMDZFIW-ZETCQYMHSA-N 0 0 153.229 0.635 10 0 ACAERN C[C@H]1CCC[C@@H](C(N)=O)[N@@H+]1C 238447033 573606498 /nfs/dbraw/zinc/60/64/98/573606498.db2.gz AWAUIITWAUQHGX-BQBZGAKWSA-N 0 0 156.229 0.345 10 0 ACAERN CO[C@@H]1C=CC[C@H](CNC(C)=O)O1 223184779 573606465 /nfs/dbraw/zinc/60/64/65/573606465.db2.gz WSOGZLRUHCIMNY-BDAKNGLRSA-N 0 0 185.223 0.440 10 0 ACAERN CONC(=O)[C@@H]1CCO[C@H]1C 86758854 573606483 /nfs/dbraw/zinc/60/64/83/573606483.db2.gz GQXZAPSTKGEWQV-NTSWFWBYSA-N 0 0 159.185 0.089 10 0 ACAERN Cc1nc(N)nc([C@@H]2CCCOC2)n1 83722815 573607760 /nfs/dbraw/zinc/60/77/60/573607760.db2.gz JFJUWHPOOQTOLE-SSDOTTSWSA-N 0 0 194.238 0.656 10 0 ACAERN COc1ccc(NCNN)cc1C 259129035 573608687 /nfs/dbraw/zinc/60/86/87/573608687.db2.gz QNIFYZQZJWJVSC-UHFFFAOYSA-N 0 0 181.239 0.836 10 0 ACAERN NN[C@@H](N)c1ccc2c(c1)CCC2 259125404 573608604 /nfs/dbraw/zinc/60/86/04/573608604.db2.gz APSCZBASAHDNTH-SNVBAGLBSA-N 0 0 177.251 0.596 10 0 ACAERN Clc1n[nH]c([C@H]2CCOC2)n1 83718897 573608624 /nfs/dbraw/zinc/60/86/24/573608624.db2.gz PLRBNUDFGJUZJK-BYPYZUCNSA-N 0 0 173.603 0.962 10 0 ACAERN CC(=O)C1(CO)CCC1 259128123 573608994 /nfs/dbraw/zinc/60/89/94/573608994.db2.gz MGNSMVMSXWYAIL-UHFFFAOYSA-N 0 0 128.171 0.738 10 0 ACAERN C[C@H]1OCC[C@@H]1C(=O)Nc1ncc[nH]1 86759528 573608648 /nfs/dbraw/zinc/60/86/48/573608648.db2.gz VXOSMUGKJSJWQT-RQJHMYQMSA-N 0 0 195.222 0.195 10 0 ACAERN Cc1cc(N)cc(C[C@@H]([NH3+])C(=O)[O-])c1 238447795 573607517 /nfs/dbraw/zinc/60/75/17/573607517.db2.gz OUUSSNORQFQGMY-SECBINFHSA-N 0 0 194.234 0.532 10 0 ACAERN Cc1cnn(C[C@@H](C)[NH2+]CC(=O)[O-])c1 308647896 573607518 /nfs/dbraw/zinc/60/75/18/573607518.db2.gz IPVKHBUBACGFIQ-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN CC1(C)[C@@H](CC(=O)[O-])[C@H]1C[NH3+] 142727093 573607523 /nfs/dbraw/zinc/60/75/23/573607523.db2.gz RGEQGOBYSKPHNM-NTSWFWBYSA-N 0 0 157.213 0.692 10 0 ACAERN CN(C)Cc1ccc(C=O)n1C 75547459 573608654 /nfs/dbraw/zinc/60/86/54/573608654.db2.gz PZXKGHLWPDFCOO-UHFFFAOYSA-N 0 0 166.224 0.899 10 0 ACAERN CN(C(N)=O)c1ccccc1O 75547104 573607544 /nfs/dbraw/zinc/60/75/44/573607544.db2.gz ADVQPQTYTQJSOE-UHFFFAOYSA-N 0 0 166.180 0.907 10 0 ACAERN C[C@H](O)C[C@@H]1CCN2C(=O)CC[C@@H]12 238448185 573607578 /nfs/dbraw/zinc/60/75/78/573607578.db2.gz ZGCHNUNNCNWWOI-CIUDSAMLSA-N 0 0 183.251 0.768 10 0 ACAERN C[N@@H+]1CC[C@@H](c2cc(C(=O)[O-])no2)C1 257836907 573607587 /nfs/dbraw/zinc/60/75/87/573607587.db2.gz AQEWLQBQQFLGMI-ZCFIWIBFSA-N 0 0 196.206 0.792 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nc(N)n[nH]1 86756820 573607632 /nfs/dbraw/zinc/60/76/32/573607632.db2.gz BDILMFVGZLBMBH-WHFBIAKZSA-N 0 0 168.200 0.279 10 0 ACAERN CCc1cnc2nc(N)nn2c1 75545678 573607641 /nfs/dbraw/zinc/60/76/41/573607641.db2.gz QOMKWNNJFNGYON-UHFFFAOYSA-N 0 0 163.184 0.269 10 0 ACAERN O=Cc1c(O)cccc1CCO 75547063 573607671 /nfs/dbraw/zinc/60/76/71/573607671.db2.gz LKGTTYIDWKCJHX-UHFFFAOYSA-N 0 0 166.176 0.740 10 0 ACAERN O=Cc1ccc(-n2ccnn2)o1 75545596 573607692 /nfs/dbraw/zinc/60/76/92/573607692.db2.gz HEBZVPZHRCMZEY-UHFFFAOYSA-N 0 0 163.136 0.673 10 0 ACAERN CC(C)(C)NC(=O)[C@@H](O)C(F)(F)F 142731049 573607728 /nfs/dbraw/zinc/60/77/28/573607728.db2.gz YNJKCXZCNIOSRT-SCSAIBSYSA-N 0 0 199.172 0.824 10 0 ACAERN CCCCN1C(=O)OCC[C@H]1CO 259126881 573607734 /nfs/dbraw/zinc/60/77/34/573607734.db2.gz AEHUMLOFAXSYJH-QMMMGPOBSA-N 0 0 187.239 0.990 10 0 ACAERN CCC(=O)CNC(=O)[C@@H]1COC[C@H]1C 716737128 573608681 /nfs/dbraw/zinc/60/86/81/573608681.db2.gz RIDHKUADMYJIEX-VXNVDRBHSA-N 0 0 199.250 0.364 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]1[NH2+]CCS1 75544990 573607795 /nfs/dbraw/zinc/60/77/95/573607795.db2.gz CMVKHCRKBVUWBB-WHFBIAKZSA-N 0 0 161.226 0.370 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@H]1CCO[C@H]1C 86757881 573607810 /nfs/dbraw/zinc/60/78/10/573607810.db2.gz QOKPIBAUQHBXBD-XVYDVKMFSA-N 0 0 199.250 0.505 10 0 ACAERN Cc1ccccc1[C@H]1NC(=O)[C@H]1N 82398747 573607824 /nfs/dbraw/zinc/60/78/24/573607824.db2.gz PTTXSJZLTRBHJH-DTWKUNHWSA-N 0 0 176.219 0.493 10 0 ACAERN Cc1cc(=O)[nH]c2ccc(N)nc12 238447342 573607826 /nfs/dbraw/zinc/60/78/26/573607826.db2.gz OYYISHCLGRFECZ-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN COc1c(F)ccc2c1C(=O)O[C@@H]2O 238448398 573607870 /nfs/dbraw/zinc/60/78/70/573607870.db2.gz TUZXBATZAHJRCK-QMMMGPOBSA-N 0 0 198.149 0.996 10 0 ACAERN C[C@@H]1OCC[C@@H]1C(=O)Nc1ncc[nH]1 86759531 573608688 /nfs/dbraw/zinc/60/86/88/573608688.db2.gz VXOSMUGKJSJWQT-BQBZGAKWSA-N 0 0 195.222 0.195 10 0 ACAERN C[C@@]12CC[C@@]1(C)C(=O)NC2=N 238447662 573607906 /nfs/dbraw/zinc/60/79/06/573607906.db2.gz KBKHODMRAZMDHZ-YUMQZZPRSA-N 0 0 152.197 0.900 10 0 ACAERN Cc1cc(N)c2cnn(C)c2n1 211946396 573607913 /nfs/dbraw/zinc/60/79/13/573607913.db2.gz MPFYWNPTNTVIES-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN COC(=O)CN(C)[C@H]1CCCCC1=O 259616306 573607914 /nfs/dbraw/zinc/60/79/14/573607914.db2.gz HOLAXXAQPLUSAW-QMMMGPOBSA-N 0 0 199.250 0.603 10 0 ACAERN C[C@H](O)C[C@@H]1CC[C@@H](O)C1 238448249 573607927 /nfs/dbraw/zinc/60/79/27/573607927.db2.gz MFDXVXDSVIQWTL-BIIVOSGPSA-N 0 0 144.214 0.918 10 0 ACAERN CC(=O)CNC(=O)[C@H]1CCO[C@@H]1C 86757870 573607933 /nfs/dbraw/zinc/60/79/33/573607933.db2.gz XUQJOVIOQUCJJD-SFYZADRCSA-N 0 0 185.223 0.117 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nc(N)no1 86761103 573607935 /nfs/dbraw/zinc/60/79/35/573607935.db2.gz HCELWIWASUWYOP-UHNVWZDZSA-N 0 0 169.184 0.544 10 0 ACAERN OCc1ccnc([C@@H]2CCCOC2)n1 83722534 573607951 /nfs/dbraw/zinc/60/79/51/573607951.db2.gz MPEMNFHCIKVLEM-MRVPVSSYSA-N 0 0 194.234 0.863 10 0 ACAERN C[NH2+][C@H](C)[C@H]1C[C@@H]1C(=O)[O-] 259528001 573607963 /nfs/dbraw/zinc/60/79/63/573607963.db2.gz UMWTTWOABOOKLV-PBXRRBTRSA-N 0 0 143.186 0.315 10 0 ACAERN OC[C@H](O)c1ccco1 96336218 573607966 /nfs/dbraw/zinc/60/79/66/573607966.db2.gz YOSOKWRRCVPEJS-YFKPBYRVSA-N 0 0 128.127 0.305 10 0 ACAERN C[C@@H](O)[C@@H](c1ccccc1)N(C)N 238447910 573608929 /nfs/dbraw/zinc/60/89/29/573608929.db2.gz LLNQBNGPTFHLRS-SCZZXKLOSA-N 0 0 180.251 0.914 10 0 ACAERN COc1nc(N)nc2c1CCOCC2 257837385 573607974 /nfs/dbraw/zinc/60/79/74/573607974.db2.gz LCBXTXHDVUXECB-UHFFFAOYSA-N 0 0 195.222 0.183 10 0 ACAERN CCCCN1C(=O)OCC[C@@H]1CO 259126877 573607985 /nfs/dbraw/zinc/60/79/85/573607985.db2.gz AEHUMLOFAXSYJH-MRVPVSSYSA-N 0 0 187.239 0.990 10 0 ACAERN CCc1ncn2c(N)ncnc12 75545700 573607993 /nfs/dbraw/zinc/60/79/93/573607993.db2.gz BYQWNWIUDNXWOY-UHFFFAOYSA-N 0 0 163.184 0.269 10 0 ACAERN C[C@](O)(CO)C[C@H]1CCCCN1O 238448343 573607999 /nfs/dbraw/zinc/60/79/99/573607999.db2.gz LXBWQWKDKMFBKE-RKDXNWHRSA-N 0 0 189.255 0.364 10 0 ACAERN C[C@@H]1CC(=O)Nc2[nH]nc(N)c21 75547175 573608001 /nfs/dbraw/zinc/60/80/01/573608001.db2.gz IVPOGCKRUQZBDX-GSVOUGTGSA-N 0 0 166.184 0.438 10 0 ACAERN OCc1nccc(C2CCOCC2)n1 259131355 573608005 /nfs/dbraw/zinc/60/80/05/573608005.db2.gz QGLXMAVKNQJNSK-UHFFFAOYSA-N 0 0 194.234 0.863 10 0 ACAERN C[C@@H](O)[C@H](F)C(F)F 238447837 573608006 /nfs/dbraw/zinc/60/80/06/573608006.db2.gz ZZZJXJQAJUZRIY-GBXIJSLDSA-N 0 0 128.093 0.970 10 0 ACAERN C[NH2+][C@H](C)[C@H]1C[C@H]1C(=O)[O-] 259527996 573608067 /nfs/dbraw/zinc/60/80/67/573608067.db2.gz UMWTTWOABOOKLV-HSUXUTPPSA-N 0 0 143.186 0.315 10 0 ACAERN Cn1ccnc1CCCCO 86754422 573608082 /nfs/dbraw/zinc/60/80/82/573608082.db2.gz QXZDUYPVTPRMMY-UHFFFAOYSA-N 0 0 154.213 0.735 10 0 ACAERN CC(=O)[C@@H](F)[C@H]1CCCS1(=O)=O 257837334 573608085 /nfs/dbraw/zinc/60/80/85/573608085.db2.gz KZSXTXHFKKQDSZ-RNFRBKRXSA-N 0 0 194.227 0.491 10 0 ACAERN C[C@H]1CCc2c([nH][nH]c2=O)C1 238447330 573608097 /nfs/dbraw/zinc/60/80/97/573608097.db2.gz JWSZVFXZUZSLCB-WDSKDSINSA-N 0 0 152.197 0.908 10 0 ACAERN COCc1nccc(N(C)C)n1 142759591 573608106 /nfs/dbraw/zinc/60/81/06/573608106.db2.gz LKGSQDNPAYSTBT-UHFFFAOYSA-N 0 0 167.212 0.689 10 0 ACAERN CCCN1C[C@@H](CCO)OC1=O 258067301 573608115 /nfs/dbraw/zinc/60/81/15/573608115.db2.gz SKAACJGBPWZJKZ-SSDOTTSWSA-N 0 0 173.212 0.600 10 0 ACAERN C[C@H](Nc1cn[nH]c1)C(C)(C)O 83726208 573608123 /nfs/dbraw/zinc/60/81/23/573608123.db2.gz JVDQTXYWDIVDOY-LURJTMIESA-N 0 0 169.228 0.981 10 0 ACAERN C[N@@H+]1CC[C@H](c2cc(C(=O)[O-])no2)C1 257836905 573608128 /nfs/dbraw/zinc/60/81/28/573608128.db2.gz AQEWLQBQQFLGMI-LURJTMIESA-N 0 0 196.206 0.792 10 0 ACAERN Nc1nc([C@@H]2CCCOC2)no1 83722438 573608130 /nfs/dbraw/zinc/60/81/30/573608130.db2.gz YKBUNHFHLGVLJY-RXMQYKEDSA-N 0 0 169.184 0.546 10 0 ACAERN CC1(C)CN(C2CC2)CC(=O)N1 259127590 573608933 /nfs/dbraw/zinc/60/89/33/573608933.db2.gz CRLQNVRHGLKCLO-UHFFFAOYSA-N 0 0 168.240 0.359 10 0 ACAERN Cc1nc(N)c2ncccc2n1 75544525 573608172 /nfs/dbraw/zinc/60/81/72/573608172.db2.gz NNXNZQALEOQVEW-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN COC(=O)[C@H](NC1CC1)c1ccc[nH]1 259131230 573608196 /nfs/dbraw/zinc/60/81/96/573608196.db2.gz SMNPFIWJUVJNSI-SECBINFHSA-N 0 0 194.234 0.981 10 0 ACAERN O=c1[nH]ccn1[C@@H]1CCO[C@@H]1C1CC1 236415744 573608199 /nfs/dbraw/zinc/60/81/99/573608199.db2.gz LMWUOCWQMITZHP-RKDXNWHRSA-N 0 0 194.234 0.916 10 0 ACAERN O=c1[nH]ccn1[C@H]1CCO[C@H]1C1CC1 236415820 573608206 /nfs/dbraw/zinc/60/82/06/573608206.db2.gz LMWUOCWQMITZHP-IUCAKERBSA-N 0 0 194.234 0.916 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@H](O)Cc1ncc[nH]1 86760272 573608210 /nfs/dbraw/zinc/60/82/10/573608210.db2.gz YPXPSXIWJQWSRN-XHNCKOQMSA-N 0 0 196.250 0.738 10 0 ACAERN Cc1nn(N=O)c(C)cc1=O 238448692 573608212 /nfs/dbraw/zinc/60/82/12/573608212.db2.gz NEFJCLTUEHSDJF-UHFFFAOYSA-N 0 0 153.141 0.390 10 0 ACAERN CCOC(=O)c1noc(C)c1CCO 238286631 573608218 /nfs/dbraw/zinc/60/82/18/573608218.db2.gz VXDFXYOWKRBKNW-UHFFFAOYSA-N 0 0 199.206 0.695 10 0 ACAERN Cc1cc(=O)[nH]c2c1cnn2C 238447528 573608221 /nfs/dbraw/zinc/60/82/21/573608221.db2.gz GYFUGVDVKSZDPI-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN C[C@@H](O)Cc1cccc(CO)c1O 258067447 573608271 /nfs/dbraw/zinc/60/82/71/573608271.db2.gz LYUMUSHVRMWHQH-SSDOTTSWSA-N 0 0 182.219 0.808 10 0 ACAERN CCOCn1cnc(CO)c1 142758714 573608278 /nfs/dbraw/zinc/60/82/78/573608278.db2.gz RXJXSSPYGOTTFH-UHFFFAOYSA-N 0 0 156.185 0.369 10 0 ACAERN CC(=O)CNC(=O)[C@H]1CCO[C@H]1C 86757872 573608945 /nfs/dbraw/zinc/60/89/45/573608945.db2.gz XUQJOVIOQUCJJD-YUMQZZPRSA-N 0 0 185.223 0.117 10 0 ACAERN NNCc1ccc2c(c1)CCC(=O)N2 259529025 573608305 /nfs/dbraw/zinc/60/83/05/573608305.db2.gz WHAYCDUUZPRIBE-UHFFFAOYSA-N 0 0 191.234 0.535 10 0 ACAERN COC(=O)CC[C@H]1SCC1=O 259527136 573608364 /nfs/dbraw/zinc/60/83/64/573608364.db2.gz DVBZYSQREGCXLZ-ZCFIWIBFSA-N 0 0 174.221 0.624 10 0 ACAERN Cc1nc(N)nc(N)c1Cl 75543914 573608374 /nfs/dbraw/zinc/60/83/74/573608374.db2.gz BJBXMXBNUCDUPA-UHFFFAOYSA-N 0 0 158.592 0.603 10 0 ACAERN CC(=O)COc1cnoc1 258821409 573608375 /nfs/dbraw/zinc/60/83/75/573608375.db2.gz YUCHSWYMPYALQZ-UHFFFAOYSA-N 0 0 141.126 0.642 10 0 ACAERN CN(C)c1c(N)cccc1N 142731059 573608380 /nfs/dbraw/zinc/60/83/80/573608380.db2.gz RNUBFYUTUXEPLQ-UHFFFAOYSA-N 0 0 151.213 0.917 10 0 ACAERN C[C@H]([NH2+]CCCC(=O)[O-])C(C)(C)O 83726961 573608386 /nfs/dbraw/zinc/60/83/86/573608386.db2.gz LSMZBKDJQIHBRT-ZETCQYMHSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@H]1COC(NC2=N[C@@H](C)CO2)=N1 238447389 573608388 /nfs/dbraw/zinc/60/83/88/573608388.db2.gz LKKVDCPIPZQYDU-WDSKDSINSA-N 0 0 183.211 0.125 10 0 ACAERN C[N@@H+]1CC[C@@H]([C@H](O)C2(C(=O)[O-])CC2)C1 259127499 573608402 /nfs/dbraw/zinc/60/84/02/573608402.db2.gz LMYNVCSAGINWOY-SFYZADRCSA-N 0 0 199.250 0.164 10 0 ACAERN C[C@H]1OCC[C@H]1c1nc(N)no1 86761100 573608408 /nfs/dbraw/zinc/60/84/08/573608408.db2.gz HCELWIWASUWYOP-RFZPGFLSSA-N 0 0 169.184 0.544 10 0 ACAERN Cc1cc(N)cc([C@@](C)([NH3+])C(=O)[O-])c1 238448549 573608420 /nfs/dbraw/zinc/60/84/20/573608420.db2.gz QNFLXJKXOYRORY-SNVBAGLBSA-N 0 0 194.234 0.836 10 0 ACAERN CC1(C)SCCO[C@H]1O 142782618 573608427 /nfs/dbraw/zinc/60/84/27/573608427.db2.gz QIUPDKYHRUHQPT-RXMQYKEDSA-N 0 0 148.227 0.847 10 0 ACAERN Cc1cc(=O)[nH]c2s[nH]c(=O)c12 238447735 573608431 /nfs/dbraw/zinc/60/84/31/573608431.db2.gz KVSCUBBVPVOSMB-UHFFFAOYSA-N 0 0 182.204 0.586 10 0 ACAERN C[C@H]1OCC[C@H]1C(=O)Cc1ncc[nH]1 86756579 573608463 /nfs/dbraw/zinc/60/84/63/573608463.db2.gz KZMUFFBMJAVUIJ-HTQZYQBOSA-N 0 0 194.234 0.946 10 0 ACAERN Cc1c(N)nc(Cl)nc1N 75543911 573608464 /nfs/dbraw/zinc/60/84/64/573608464.db2.gz RKGWMCNOPLHGAX-UHFFFAOYSA-N 0 0 158.592 0.603 10 0 ACAERN CCO[P@@](=O)([O-])[C@@H](C)[NH3+] 142742096 573608469 /nfs/dbraw/zinc/60/84/69/573608469.db2.gz SJAALSFBVLVLBR-BYPYZUCNSA-N 0 0 153.118 0.513 10 0 ACAERN OCc1nc([C@@H]2CCCOC2)no1 83722768 573608471 /nfs/dbraw/zinc/60/84/71/573608471.db2.gz OZXLWELPUNYWKK-ZCFIWIBFSA-N 0 0 184.195 0.456 10 0 ACAERN C[C@H](O)C[C@@H]1C[C@@]12CCC(=O)N2 238448427 573608478 /nfs/dbraw/zinc/60/84/78/573608478.db2.gz SCHQMKXFXDPNNH-OOZYFLPDSA-N 0 0 169.224 0.426 10 0 ACAERN CCO[C@@H]1OC(=O)C[C@@H]1C 142704505 573608482 /nfs/dbraw/zinc/60/84/82/573608482.db2.gz JHPRICYFXCXKRA-CAHLUQPWSA-N 0 0 144.170 0.932 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nnc(N)o1 86756828 573608508 /nfs/dbraw/zinc/60/85/08/573608508.db2.gz AQYVMPSGELPCND-WHFBIAKZSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@H](O)C[C@@H]1OCC[C@@H](C)O1 238448472 573608547 /nfs/dbraw/zinc/60/85/47/573608547.db2.gz YHJZGVBAXKBVEE-XLPZGREQSA-N 0 0 160.213 0.909 10 0 ACAERN O=C1CC(=O)N(CC[C@H]2CCOC2)C1 236403506 573608576 /nfs/dbraw/zinc/60/85/76/573608576.db2.gz WYXSXDOKZBPWPX-QMMMGPOBSA-N 0 0 197.234 0.214 10 0 ACAERN CCCS(=O)(=O)CNC1CC1 259131074 573608578 /nfs/dbraw/zinc/60/85/78/573608578.db2.gz CXWPZNKOAJSYHJ-UHFFFAOYSA-N 0 0 177.269 0.521 10 0 ACAERN C[C@H]1OCC[C@@H]1C1N=NC(=S)N1 86758606 573608579 /nfs/dbraw/zinc/60/85/79/573608579.db2.gz WTKUCRCKIKIQDW-UHNVWZDZSA-N 0 0 185.252 0.986 10 0 ACAERN Cc1cncc([C@H]2COC[C@H]2O)c1 687970540 573608664 /nfs/dbraw/zinc/60/86/64/573608664.db2.gz UDTOQDJNOTZPAZ-NXEZZACHSA-N 0 0 179.219 0.865 10 0 ACAERN Nc1ncnc(C2CCOCC2)n1 83720053 573608690 /nfs/dbraw/zinc/60/86/90/573608690.db2.gz DAMVMWIFSQTNDS-UHFFFAOYSA-N 0 0 180.211 0.348 10 0 ACAERN Cc1oc(=O)ccc1[C@H](O)C[C@H](C)O 238447623 573608700 /nfs/dbraw/zinc/60/87/00/573608700.db2.gz KUEDDCNEUBPBTA-IMTBSYHQSA-N 0 0 198.218 0.753 10 0 ACAERN O=Cc1nc([C@@H]2CCCOC2)no1 83722717 573608712 /nfs/dbraw/zinc/60/87/12/573608712.db2.gz OYAPREXASOWHRN-ZCFIWIBFSA-N 0 0 182.179 0.776 10 0 ACAERN C[C@@H]1OCC[C@@H]1C(=O)Cc1ncc[nH]1 86756585 573608732 /nfs/dbraw/zinc/60/87/32/573608732.db2.gz KZMUFFBMJAVUIJ-YUMQZZPRSA-N 0 0 194.234 0.946 10 0 ACAERN O[C@H]1COCCC1(F)F 259527260 573608750 /nfs/dbraw/zinc/60/87/50/573608750.db2.gz APCYMDTYOOILOY-BYPYZUCNSA-N 0 0 138.113 0.403 10 0 ACAERN C[C@H]1OCC[C@@H]1C(=O)NC1CC(O)C1 86759300 573608805 /nfs/dbraw/zinc/60/88/05/573608805.db2.gz LPUAZBRJEPUTGM-KHONBHQKSA-N 0 0 199.250 0.051 10 0 ACAERN CC1(C)C[C@@H](O)CN1C(=O)NC1CC1 259128884 573608811 /nfs/dbraw/zinc/60/88/11/573608811.db2.gz LROWIJGWTCZCHV-MRVPVSSYSA-N 0 0 198.266 0.704 10 0 ACAERN O=c1nccc(Cc2cccnc2)[nH]1 236416394 573608818 /nfs/dbraw/zinc/60/88/18/573608818.db2.gz GQVDULFBVMIAEK-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN O=c1[nH]ccnc1Oc1cccnc1 236417026 573608826 /nfs/dbraw/zinc/60/88/26/573608826.db2.gz SCNQNBSXKCEWRT-UHFFFAOYSA-N 0 0 189.174 0.957 10 0 ACAERN Cc1cncc([C@@H]2COC[C@H]2O)c1 687970544 573608836 /nfs/dbraw/zinc/60/88/36/573608836.db2.gz UDTOQDJNOTZPAZ-VHSXEESVSA-N 0 0 179.219 0.865 10 0 ACAERN Cn1cnc(-c2nc(C=O)cn2C)c1 142700942 573608863 /nfs/dbraw/zinc/60/88/63/573608863.db2.gz WYAMCAKLNGMEMW-UHFFFAOYSA-N 0 0 190.206 0.633 10 0 ACAERN C[C@@H]1C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1C 238448403 573608902 /nfs/dbraw/zinc/60/89/02/573608902.db2.gz DDGHFNSZKFJZDI-FSDSQADBSA-N 0 0 157.213 0.800 10 0 ACAERN OCc1ccc(CNO)cc1O 258068667 573608904 /nfs/dbraw/zinc/60/89/04/573608904.db2.gz UDLHYWJVIJZWSE-UHFFFAOYSA-N 0 0 169.180 0.363 10 0 ACAERN CC(=O)N1CCn2cnc(C=O)c2C1 259125255 573608905 /nfs/dbraw/zinc/60/89/05/573608905.db2.gz LLJIEANWLUTBAU-UHFFFAOYSA-N 0 0 193.206 0.058 10 0 ACAERN COc1cc2cnccc2[nH]c1=O 142710225 573608907 /nfs/dbraw/zinc/60/89/07/573608907.db2.gz NLLJTLOWYYYAAI-UHFFFAOYSA-N 0 0 176.175 0.932 10 0 ACAERN C[C@H]1OCC[C@H]1C(=O)Nc1ncc[nH]1 86759523 573608910 /nfs/dbraw/zinc/60/89/10/573608910.db2.gz VXOSMUGKJSJWQT-RNFRBKRXSA-N 0 0 195.222 0.195 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nc(CN)no1 86760959 573608960 /nfs/dbraw/zinc/60/89/60/573608960.db2.gz GYCCPUMNZAENIA-NTSWFWBYSA-N 0 0 183.211 0.421 10 0 ACAERN COC(=O)CN(C)[C@@H]1CCCCC1=O 259616303 573608970 /nfs/dbraw/zinc/60/89/70/573608970.db2.gz HOLAXXAQPLUSAW-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN C[C@H](O)C[C@@H]1CC[C@@H](C)NC1=O 238448206 573608977 /nfs/dbraw/zinc/60/89/77/573608977.db2.gz OVEBDKBQCKSVLQ-CSMHCCOUSA-N 0 0 171.240 0.672 10 0 ACAERN O[C@H]1Cc2ccccc2N1O 96347731 573609012 /nfs/dbraw/zinc/60/90/12/573609012.db2.gz AMCDZTCOQXPOAZ-QMMMGPOBSA-N 0 0 151.165 0.757 10 0 ACAERN Cc1nnc(-c2c[nH]nc2N)o1 75546590 573609014 /nfs/dbraw/zinc/60/90/14/573609014.db2.gz CCGNGJJGJOZCGW-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN O=c1[nH]ccnc1OC[C@H]1CCCO1 236416952 573609047 /nfs/dbraw/zinc/60/90/47/573609047.db2.gz DUABQWKWDSIUIG-SSDOTTSWSA-N 0 0 196.206 0.328 10 0 ACAERN Cc1cc(N)cc([C@@H]([NH3+])C(=O)[O-])c1 238448210 573609096 /nfs/dbraw/zinc/60/90/96/573609096.db2.gz YMRGAEUFRWXZJI-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN C[C@H]1OCC[C@H]1C1N=NC(=S)N1 86758602 573609158 /nfs/dbraw/zinc/60/91/58/573609158.db2.gz WTKUCRCKIKIQDW-RFZPGFLSSA-N 0 0 185.252 0.986 10 0 ACAERN CC(C)C(=O)C1(CO)COC1 259130349 573609162 /nfs/dbraw/zinc/60/91/62/573609162.db2.gz MLMJIHOZSHMLIL-UHFFFAOYSA-N 0 0 158.197 0.220 10 0 ACAERN N=C(N)C(F)(F)C1CC1 259126435 573609167 /nfs/dbraw/zinc/60/91/67/573609167.db2.gz FYHNIRSYLSBHMA-UHFFFAOYSA-N 0 0 134.129 0.968 10 0 ACAERN COc1c(F)ccc2c1C(=O)O[C@H]2O 238448414 573609185 /nfs/dbraw/zinc/60/91/85/573609185.db2.gz TUZXBATZAHJRCK-MRVPVSSYSA-N 0 0 198.149 0.996 10 0 ACAERN CC1=CS(=O)(=O)[C@@H](C)[C@H]1O 238448583 573609192 /nfs/dbraw/zinc/60/91/92/573609192.db2.gz PCFJPILETGVDNR-WDSKDSINSA-N 0 0 162.210 0.068 10 0 ACAERN [NH3+]Cc1ccnc([C@H]2CCCOC2)n1 83722488 573609211 /nfs/dbraw/zinc/60/92/11/573609211.db2.gz MLRYWRJHTPWBND-QMMMGPOBSA-N 0 0 193.250 0.829 10 0 ACAERN N[C@H]1C2(CCCS1(=O)=O)CC2 82398985 573609221 /nfs/dbraw/zinc/60/92/21/573609221.db2.gz DJNZLPSJPOYGIX-ZCFIWIBFSA-N 0 0 175.253 0.260 10 0 ACAERN CCn1cc[nH+]c1NCCC(=O)[O-] 50607591 573609285 /nfs/dbraw/zinc/60/92/85/573609285.db2.gz NERYZPUYTAWZSW-UHFFFAOYSA-N 0 0 183.211 0.790 10 0 ACAERN CC(=O)CNC(=O)[C@@H]1CCO[C@@H]1C 86757866 573609286 /nfs/dbraw/zinc/60/92/86/573609286.db2.gz XUQJOVIOQUCJJD-HTQZYQBOSA-N 0 0 185.223 0.117 10 0 ACAERN C[C@H]1COCC2(COCOC2)[C@H]1O 238447816 573609327 /nfs/dbraw/zinc/60/93/27/573609327.db2.gz XYDQSGJYCGVMEZ-YUMQZZPRSA-N 0 0 188.223 0.004 10 0 ACAERN C[C@H](O)C[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1 238448145 573609339 /nfs/dbraw/zinc/60/93/39/573609339.db2.gz HTBISCBYWFQOCW-FXQIFTODSA-N 0 0 187.239 0.353 10 0 ACAERN COc1nc2c(cc1N)CN(C)C2 257837105 573609354 /nfs/dbraw/zinc/60/93/54/573609354.db2.gz LIBPLXQJMUEQLZ-UHFFFAOYSA-N 0 0 179.223 0.618 10 0 ACAERN O=C1CC(=O)N(CC[C@@H]2CCOC2)C1 236403455 573609386 /nfs/dbraw/zinc/60/93/86/573609386.db2.gz WYXSXDOKZBPWPX-MRVPVSSYSA-N 0 0 197.234 0.214 10 0 ACAERN C[C@](O)(CO)C[C@@H]1CCCCN1O 238448279 573609387 /nfs/dbraw/zinc/60/93/87/573609387.db2.gz LXBWQWKDKMFBKE-DTWKUNHWSA-N 0 0 189.255 0.364 10 0 ACAERN CC[C@]12CC[C@H]1NC(=O)NC2=O 142736895 573609437 /nfs/dbraw/zinc/60/94/37/573609437.db2.gz PNXJYGSLCYMTQO-XRGYYRRGSA-N 0 0 168.196 0.385 10 0 ACAERN CC(=O)[C@H](O)C1CCOCC1 259127422 573609447 /nfs/dbraw/zinc/60/94/47/573609447.db2.gz LMHLVVGLMSCNRH-QMMMGPOBSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+][C@H](C)CN(C)C 130576001 573609461 /nfs/dbraw/zinc/60/94/61/573609461.db2.gz PJTYQRRDCLXFQS-JGVFFNPUSA-N 0 0 188.271 0.389 10 0 ACAERN C[C@H](O)Cc1cccc(CO)c1O 258067448 573609495 /nfs/dbraw/zinc/60/94/95/573609495.db2.gz LYUMUSHVRMWHQH-ZETCQYMHSA-N 0 0 182.219 0.808 10 0 ACAERN CN[C@H](c1ncn(C)n1)[C@@H]1C[C@H]1OC 714719728 573609497 /nfs/dbraw/zinc/60/94/97/573609497.db2.gz DMNJUVBEZHWOBB-PRJMDXOYSA-N 0 0 196.254 0.111 10 0 ACAERN C[C@@H]1[C@@H]2CC(=O)[C@@]1(C)O2 238448055 573609499 /nfs/dbraw/zinc/60/94/99/573609499.db2.gz ACNBYBVJRHYNHZ-ZDLURKLDSA-N 0 0 126.155 0.753 10 0 ACAERN Clc1n[nH]c([C@@H]2CCOC2)n1 83718893 573609748 /nfs/dbraw/zinc/60/97/48/573609748.db2.gz PLRBNUDFGJUZJK-SCSAIBSYSA-N 0 0 173.603 0.962 10 0 ACAERN Cc1cc2nc(C)nc(N)n2n1 75545707 573609523 /nfs/dbraw/zinc/60/95/23/573609523.db2.gz HIUVQQLATSZDFC-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN C[N@@H+]1CC[C@H]([C@@H](O)C2(C(=O)[O-])CC2)C1 259127495 573609532 /nfs/dbraw/zinc/60/95/32/573609532.db2.gz LMYNVCSAGINWOY-JGVFFNPUSA-N 0 0 199.250 0.164 10 0 ACAERN CN1CCN(Cc2ccccn2)C1=O 259127622 573609573 /nfs/dbraw/zinc/60/95/73/573609573.db2.gz CRTHNRYWGRCMCX-UHFFFAOYSA-N 0 0 191.234 0.949 10 0 ACAERN NC(N)c1ccc(F)cc1F 259527277 573609576 /nfs/dbraw/zinc/60/95/76/573609576.db2.gz WCKGPXCGRPRMTL-UHFFFAOYSA-N 0 0 158.151 0.881 10 0 ACAERN C[C@@H]1OCC[C@H]1C(=O)NC1CC(O)C1 86759298 573609638 /nfs/dbraw/zinc/60/96/38/573609638.db2.gz LPUAZBRJEPUTGM-DFAZKQQPSA-N 0 0 199.250 0.051 10 0 ACAERN O=C1CNCCN1CC1(C2CC2)CC1 236416961 573609647 /nfs/dbraw/zinc/60/96/47/573609647.db2.gz FXJIPDKNIMSSJN-UHFFFAOYSA-N 0 0 194.278 0.608 10 0 ACAERN C[C@H](F)C[C@@H]1CS(=O)(=O)C[C@H]1O 257836924 573609648 /nfs/dbraw/zinc/60/96/48/573609648.db2.gz AQXIUNQBFJUMSO-RRKCRQDMSA-N 0 0 196.243 0.140 10 0 ACAERN Cc1nc2cc(NCNN)ccc2o1 259126132 573609656 /nfs/dbraw/zinc/60/96/56/573609656.db2.gz QHJJRMNPPWIRAL-UHFFFAOYSA-N 0 0 192.222 0.969 10 0 ACAERN C[C@@H](Nc1cn[nH]c1)C(C)(C)O 83726211 573609657 /nfs/dbraw/zinc/60/96/57/573609657.db2.gz JVDQTXYWDIVDOY-ZCFIWIBFSA-N 0 0 169.228 0.981 10 0 ACAERN O=CNCCOCC1CC1 236418469 573609673 /nfs/dbraw/zinc/60/96/73/573609673.db2.gz ZYZOZGINPUNLJJ-UHFFFAOYSA-N 0 0 143.186 0.159 10 0 ACAERN CC(=O)[C@H](F)[C@H]1CCCS1(=O)=O 257837335 573609737 /nfs/dbraw/zinc/60/97/37/573609737.db2.gz KZSXTXHFKKQDSZ-RQJHMYQMSA-N 0 0 194.227 0.491 10 0 ACAERN O=Cc1nc(C2CCOCC2)no1 83719991 573610459 /nfs/dbraw/zinc/61/04/59/573610459.db2.gz NYWLYCOZNVREAC-UHFFFAOYSA-N 0 0 182.179 0.776 10 0 ACAERN C[C@H](Nc1cnn(C)c1)C(C)(C)O 83726189 573610465 /nfs/dbraw/zinc/61/04/65/573610465.db2.gz COOYGUSDZAJVNJ-ZETCQYMHSA-N 0 0 183.255 0.991 10 0 ACAERN C[N@@H+]1CC[C@@H](c2oncc2C(=O)[O-])C1 257837316 573610479 /nfs/dbraw/zinc/61/04/79/573610479.db2.gz KYLVGFHTPICZPZ-ZCFIWIBFSA-N 0 0 196.206 0.792 10 0 ACAERN [NH3+][C@H](c1cccnc1)[C@H]1C[C@H]1C(=O)[O-] 259130177 573610480 /nfs/dbraw/zinc/61/04/80/573610480.db2.gz CKAWGMGTRFXJLR-DJLDLDEBSA-N 0 0 192.218 0.802 10 0 ACAERN Cc1cncc([C@@H]2COC[C@@H]2O)c1 687970541 573610498 /nfs/dbraw/zinc/61/04/98/573610498.db2.gz UDTOQDJNOTZPAZ-UWVGGRQHSA-N 0 0 179.219 0.865 10 0 ACAERN COC(=O)C[C@@H](CC(C)C)ON 257837098 573610501 /nfs/dbraw/zinc/61/05/01/573610501.db2.gz LHWPBWDDGFULFZ-SSDOTTSWSA-N 0 0 175.228 0.855 10 0 ACAERN C[S@](=O)c1ccc(C=O)o1 75543421 573610514 /nfs/dbraw/zinc/61/05/14/573610514.db2.gz VPLJSIDBUQMJEP-SNVBAGLBSA-N 0 0 158.178 0.830 10 0 ACAERN [NH3+]Cc1ccnc([C@@H]2CCCOC2)n1 83722487 573610516 /nfs/dbraw/zinc/61/05/16/573610516.db2.gz MLRYWRJHTPWBND-MRVPVSSYSA-N 0 0 193.250 0.829 10 0 ACAERN Cc1nc(N)nc([C@H]2CCCOC2)n1 83722817 573610536 /nfs/dbraw/zinc/61/05/36/573610536.db2.gz JFJUWHPOOQTOLE-ZETCQYMHSA-N 0 0 194.238 0.656 10 0 ACAERN O=Cc1cn(Cc2ccno2)cn1 236419667 573610559 /nfs/dbraw/zinc/61/05/59/573610559.db2.gz NMERFSHVWDKFHI-UHFFFAOYSA-N 0 0 177.163 0.732 10 0 ACAERN C[C@@H]1CC[C@@]2(CO[C@@H](O)C2)O1 238447747 573610565 /nfs/dbraw/zinc/61/05/65/573610565.db2.gz LFARGICJJGASMY-BWZBUEFSSA-N 0 0 158.197 0.663 10 0 ACAERN OCc1cnc([C@@H]2CCCOC2)nc1 83722538 573610572 /nfs/dbraw/zinc/61/05/72/573610572.db2.gz XZNSAKRVRZPLEL-SECBINFHSA-N 0 0 194.234 0.863 10 0 ACAERN C[N@@H+]1CC[C@@H]([C@@H](O)C2(C(=O)[O-])CC2)C1 259127491 573610618 /nfs/dbraw/zinc/61/06/18/573610618.db2.gz LMYNVCSAGINWOY-HTQZYQBOSA-N 0 0 199.250 0.164 10 0 ACAERN CC(=O)c1cc(CCO)n[nH]1 258411212 573610623 /nfs/dbraw/zinc/61/06/23/573610623.db2.gz DCXVYVYEANWCKM-UHFFFAOYSA-N 0 0 154.169 0.147 10 0 ACAERN OCc1nc(C2CCOCC2)no1 83720021 573610647 /nfs/dbraw/zinc/61/06/47/573610647.db2.gz QMRUCKYMJMHWAR-UHFFFAOYSA-N 0 0 184.195 0.456 10 0 ACAERN Nc1ncnc([C@H]2CCCOC2)n1 83722821 573610654 /nfs/dbraw/zinc/61/06/54/573610654.db2.gz KMGTVISDWQLPLI-LURJTMIESA-N 0 0 180.211 0.348 10 0 ACAERN Cc1oncc1C(=O)NC/C=C\CO 717507580 573610670 /nfs/dbraw/zinc/61/06/70/573610670.db2.gz AGRHCQLSOJCRAV-IHWYPQMZSA-N 0 0 196.206 0.261 10 0 ACAERN CN(c1nnns1)C1CCC1 259131147 573611037 /nfs/dbraw/zinc/61/10/37/573611037.db2.gz UGFNYEWNTVYEQU-UHFFFAOYSA-N 0 0 170.241 0.922 10 0 ACAERN O=C([O-])c1scnc1[C@@H]1CC[NH2+]C1 258069177 573610696 /nfs/dbraw/zinc/61/06/96/573610696.db2.gz LJOOBZPMOCQQCG-RXMQYKEDSA-N 0 0 198.247 0.918 10 0 ACAERN COC(=O)CC[C@@H]1SCC1=O 259527134 573610700 /nfs/dbraw/zinc/61/07/00/573610700.db2.gz DVBZYSQREGCXLZ-LURJTMIESA-N 0 0 174.221 0.624 10 0 ACAERN CCOC(=O)[C@@H](C)Nc1nccn1C 50606399 573610709 /nfs/dbraw/zinc/61/07/09/573610709.db2.gz YZJINCNGBTWRQC-SSDOTTSWSA-N 0 0 197.238 0.784 10 0 ACAERN C[C@H]1COCC2(COCOC2)[C@@H]1O 238447799 573610711 /nfs/dbraw/zinc/61/07/11/573610711.db2.gz XYDQSGJYCGVMEZ-JGVFFNPUSA-N 0 0 188.223 0.004 10 0 ACAERN O=c1[nH]ccnc1OC[C@@H]1CCOC1 236416938 573610713 /nfs/dbraw/zinc/61/07/13/573610713.db2.gz FSOLAWGQQJDINP-SSDOTTSWSA-N 0 0 196.206 0.185 10 0 ACAERN Cc1nnc([C@H]2CNCCO2)s1 257837022 573610715 /nfs/dbraw/zinc/61/07/15/573610715.db2.gz LEVKNYHQCXIEJK-ZCFIWIBFSA-N 0 0 185.252 0.507 10 0 ACAERN CO[C@@H]([C@@H](C)NN)C(C)(C)C 124729937 573610720 /nfs/dbraw/zinc/61/07/20/573610720.db2.gz KZVQCIVQVUKFKJ-RQJHMYQMSA-N 0 0 160.261 0.899 10 0 ACAERN C[N@@H+]1CC[C@H](c2oncc2C(=O)[O-])C1 257837315 573610753 /nfs/dbraw/zinc/61/07/53/573610753.db2.gz KYLVGFHTPICZPZ-LURJTMIESA-N 0 0 196.206 0.792 10 0 ACAERN Cc1cncc([C@H]2COC[C@@H]2O)c1 687970546 573610775 /nfs/dbraw/zinc/61/07/75/573610775.db2.gz UDTOQDJNOTZPAZ-ZJUUUORDSA-N 0 0 179.219 0.865 10 0 ACAERN [NH3+]Cc1cnc([C@@H]2CCCOC2)nc1 83722503 573610783 /nfs/dbraw/zinc/61/07/83/573610783.db2.gz JCOPMBIKCFQVMX-SECBINFHSA-N 0 0 193.250 0.829 10 0 ACAERN Cc1c[nH]c(=O)nc1N(C)C 142710602 573610798 /nfs/dbraw/zinc/61/07/98/573610798.db2.gz ROVWIKKCRKEWCK-UHFFFAOYSA-N 0 0 153.185 0.144 10 0 ACAERN O=c1[nH]ccn1CC[C@H]1CCOC1 236415595 573610805 /nfs/dbraw/zinc/61/08/05/573610805.db2.gz NLPVDHMURNPHCJ-QMMMGPOBSA-N 0 0 182.223 0.603 10 0 ACAERN CCC(=O)CNC(=O)[C@H]1COC[C@H]1C 716737113 573610816 /nfs/dbraw/zinc/61/08/16/573610816.db2.gz RIDHKUADMYJIEX-APPZFPTMSA-N 0 0 199.250 0.364 10 0 ACAERN OCc1cnc(C2CCOCC2)nc1 83719908 573610845 /nfs/dbraw/zinc/61/08/45/573610845.db2.gz MJEVUGZGKMWRGH-UHFFFAOYSA-N 0 0 194.234 0.863 10 0 ACAERN Cc1cc(N)cc([C@H]([NH3+])C(=O)[O-])c1 238448690 573610849 /nfs/dbraw/zinc/61/08/49/573610849.db2.gz YMRGAEUFRWXZJI-QMMMGPOBSA-N 0 0 180.207 0.662 10 0 ACAERN CCc1nccn1CC1(CO)COC1 308406976 573610869 /nfs/dbraw/zinc/61/08/69/573610869.db2.gz CYDVFJQHRUFPQK-UHFFFAOYSA-N 0 0 196.250 0.454 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nnc(CN)o1 86761265 573610874 /nfs/dbraw/zinc/61/08/74/573610874.db2.gz XYHDFTKSOUQCFZ-WDSKDSINSA-N 0 0 183.211 0.421 10 0 ACAERN NC(=O)CC(CC(N)=O)c1ccco1 308406005 573610902 /nfs/dbraw/zinc/61/09/02/573610902.db2.gz PGVZMONVVXZAFW-UHFFFAOYSA-N 0 0 196.206 0.114 10 0 ACAERN OCc1nc([C@H]2CCCOC2)no1 83722766 573610908 /nfs/dbraw/zinc/61/09/08/573610908.db2.gz OZXLWELPUNYWKK-LURJTMIESA-N 0 0 184.195 0.456 10 0 ACAERN NC(=O)CCCCC(=O)OCCF 308406243 573610963 /nfs/dbraw/zinc/61/09/63/573610963.db2.gz LZVMDJXXVPDOEB-UHFFFAOYSA-N 0 0 191.202 0.545 10 0 ACAERN O=C1N[C@@H]2COC3=C(CCCC3)[C@@H]2N1 142781933 573612319 /nfs/dbraw/zinc/61/23/19/573612319.db2.gz JDEUMVBWYRBHKJ-APPZFPTMSA-N 0 0 194.234 0.895 10 0 ACAERN C[NH2+][C@H](C)[C@@H]1C[C@H]1C(=O)[O-] 259527998 573612338 /nfs/dbraw/zinc/61/23/38/573612338.db2.gz UMWTTWOABOOKLV-NGJCXOISSA-N 0 0 143.186 0.315 10 0 ACAERN C[NH+](C)CCn1nc2c(c1N)CCC2 83740207 573612366 /nfs/dbraw/zinc/61/23/66/573612366.db2.gz ZCZKUUJVHIIJFX-UHFFFAOYSA-N 0 0 194.282 0.516 10 0 ACAERN C[C@]1(C2CC2)CC(=O)O[C@H]1O 238448820 573611855 /nfs/dbraw/zinc/61/18/55/573611855.db2.gz GVLNXISHQACVCO-HTQZYQBOSA-N 0 0 156.181 0.668 10 0 ACAERN C[C@@H]1C(=O)CC[C@H](O)[C@@H]1C 238448895 573611863 /nfs/dbraw/zinc/61/18/63/573611863.db2.gz LYMUIKGLYWHDMF-VQVTYTSYSA-N 0 0 142.198 0.982 10 0 ACAERN O=C(NOCCO)NC1CCCC1 308406394 573611873 /nfs/dbraw/zinc/61/18/73/573611873.db2.gz MHBXGNGJHLRAGK-UHFFFAOYSA-N 0 0 188.227 0.152 10 0 ACAERN OCC1(c2ccc[nH]2)COC1 259129535 573611877 /nfs/dbraw/zinc/61/18/77/573611877.db2.gz JDCIHMNAZULSED-UHFFFAOYSA-N 0 0 153.181 0.275 10 0 ACAERN CCSCCONC 258069329 573611919 /nfs/dbraw/zinc/61/19/19/573611919.db2.gz VSRLPPSWSPCRPG-UHFFFAOYSA-N 0 0 135.232 0.891 10 0 ACAERN Cn1ccc(NCCCO)n1 86780231 573611929 /nfs/dbraw/zinc/61/19/29/573611929.db2.gz CEGVPDQJEKTJKT-UHFFFAOYSA-N 0 0 155.201 0.214 10 0 ACAERN Cc1nonc1CNc1cnn(C)c1 86779129 573611963 /nfs/dbraw/zinc/61/19/63/573611963.db2.gz ZBBZHXNFDSGNGU-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN CCOCc1c[nH]c(=NN)s1 86775826 573611974 /nfs/dbraw/zinc/61/19/74/573611974.db2.gz KQBUSCNPASTFEK-UHFFFAOYSA-N 0 0 173.241 0.965 10 0 ACAERN CCCOC[C@H](NC)c1ncn(C)n1 714719961 573611990 /nfs/dbraw/zinc/61/19/90/573611990.db2.gz KFBBISAVVWXWMF-QMMMGPOBSA-N 0 0 198.270 0.502 10 0 ACAERN CCNC(=O)[C@@H](C)Nc1cnn(C)c1 86779334 573612002 /nfs/dbraw/zinc/61/20/02/573612002.db2.gz MXWRUBJFLUGZNG-SSDOTTSWSA-N 0 0 196.254 0.357 10 0 ACAERN CN(CCC(N)=S)c1nccn1C 50605447 573612026 /nfs/dbraw/zinc/61/20/26/573612026.db2.gz KNPLSEXNCJUVMK-UHFFFAOYSA-N 0 0 198.295 0.533 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)CCCC(=O)[O-])C1 259128297 573612028 /nfs/dbraw/zinc/61/20/28/573612028.db2.gz JGRGRQGLJPETBM-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN C[C@H]1CN(c2ccn(C)n2)CCC1=O 86780828 573612085 /nfs/dbraw/zinc/61/20/85/573612085.db2.gz IOMUQBBNQJZMOQ-QMMMGPOBSA-N 0 0 193.250 0.835 10 0 ACAERN O=Cc1cn(Cc2ncccn2)cn1 236419720 573612086 /nfs/dbraw/zinc/61/20/86/573612086.db2.gz YJODLHAQPJZXNI-UHFFFAOYSA-N 0 0 188.190 0.534 10 0 ACAERN Cc1cc(=O)cc(C)n1C#N 238449596 573612096 /nfs/dbraw/zinc/61/20/96/573612096.db2.gz YLSDTHOJLQZCCS-UHFFFAOYSA-N 0 0 148.165 0.794 10 0 ACAERN [NH3+][C@H](c1cccnc1)[C@@H]1C[C@H]1C(=O)[O-] 259130187 573612109 /nfs/dbraw/zinc/61/21/09/573612109.db2.gz CKAWGMGTRFXJLR-IWSPIJDZSA-N 0 0 192.218 0.802 10 0 ACAERN Nc1cncc(NC2CCOCC2)n1 86778245 573612160 /nfs/dbraw/zinc/61/21/60/573612160.db2.gz WGNAUPPJUAPAII-UHFFFAOYSA-N 0 0 194.238 0.650 10 0 ACAERN Nc1ccc2c(c1)OCC(=O)O2 258068834 573612166 /nfs/dbraw/zinc/61/21/66/573612166.db2.gz UHHOWPRGNNTSJS-UHFFFAOYSA-N 0 0 165.148 0.567 10 0 ACAERN Cc1c(CCO)c(=O)nc2n1CCC2 238449022 573612189 /nfs/dbraw/zinc/61/21/89/573612189.db2.gz PHMKIKNNXVSJHI-UHFFFAOYSA-N 0 0 194.234 0.033 10 0 ACAERN Nc1cccc(Cc2nc(N)n[nH]2)c1 83739361 573612202 /nfs/dbraw/zinc/61/22/02/573612202.db2.gz YYSMMMUZSUUFJE-UHFFFAOYSA-N 0 0 189.222 0.560 10 0 ACAERN COc1c(N)c(CO)cc2c1OCO2 238448851 573612203 /nfs/dbraw/zinc/61/22/03/573612203.db2.gz KFLLBFHHDRSYDH-UHFFFAOYSA-N 0 0 197.190 0.498 10 0 ACAERN Cn1ccc(N2CCC(=O)CC2=O)n1 86780843 573612267 /nfs/dbraw/zinc/61/22/67/573612267.db2.gz WESJNKIWZHAMET-UHFFFAOYSA-N 0 0 193.206 0.116 10 0 ACAERN Cc1cnc(C=O)nc1C 107454711 573612383 /nfs/dbraw/zinc/61/23/83/573612383.db2.gz UHFUHSUUINYGDX-UHFFFAOYSA-N 0 0 136.154 0.906 10 0 ACAERN CN1CCNCc2ccccc2C1=O 259526835 573612436 /nfs/dbraw/zinc/61/24/36/573612436.db2.gz VQIZBBSSAKMBTD-UHFFFAOYSA-N 0 0 190.246 0.862 10 0 ACAERN C[C@@H]1C2=C(CC[C@@H]1O)COC2=O 238449013 573612886 /nfs/dbraw/zinc/61/28/86/573612886.db2.gz PCLYKZXSSBCCKY-FSPLSTOPSA-N 0 0 168.192 0.631 10 0 ACAERN CCN(CC)C(=O)N[C@@H]1C[C@H]1CO 308410131 573612463 /nfs/dbraw/zinc/61/24/63/573612463.db2.gz LEEMKLPFIOWPJK-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN CC1=N[C@H](C)[C@@](C)(C(N)=O)O1 224383019 573612475 /nfs/dbraw/zinc/61/24/75/573612475.db2.gz MZXBLXVKCRBFHD-FBCQKBJTSA-N 0 0 156.185 0.068 10 0 ACAERN C[C@@H]1CN(c2ccn(C)n2)CCC1=O 86780826 573612480 /nfs/dbraw/zinc/61/24/80/573612480.db2.gz IOMUQBBNQJZMOQ-MRVPVSSYSA-N 0 0 193.250 0.835 10 0 ACAERN C[C@@H](ON)C1CCS(=O)(=O)CC1 259529174 573612488 /nfs/dbraw/zinc/61/24/88/573612488.db2.gz UDRIXSQWQZNZDJ-ZCFIWIBFSA-N 0 0 193.268 0.090 10 0 ACAERN C[C@@H](Nc1cnn(C)c1)C(=O)N(C)C 86779907 573612502 /nfs/dbraw/zinc/61/25/02/573612502.db2.gz VPSRPNWAUJGISK-SSDOTTSWSA-N 0 0 196.254 0.309 10 0 ACAERN C[N@@H+]1CC[C@H]([C@H](O)C2(C(=O)[O-])CC2)C1 259127503 573612524 /nfs/dbraw/zinc/61/25/24/573612524.db2.gz LMYNVCSAGINWOY-YUMQZZPRSA-N 0 0 199.250 0.164 10 0 ACAERN C[C@]1(O)CC[C@H](C(N)=O)C1 211951607 573616534 /nfs/dbraw/zinc/61/65/34/573616534.db2.gz MPGPZRUJSAJPBV-FSPLSTOPSA-N 0 0 143.186 0.023 10 0 ACAERN C[C@H]1C(=O)CC[C@H](O)[C@@H]1C 238448880 573612536 /nfs/dbraw/zinc/61/25/36/573612536.db2.gz LYMUIKGLYWHDMF-QYNIQEEDSA-N 0 0 142.198 0.982 10 0 ACAERN C[N@@H+]1CC[C@@H](C(=O)CCCC(=O)[O-])C1 259128295 573612544 /nfs/dbraw/zinc/61/25/44/573612544.db2.gz JGRGRQGLJPETBM-MRVPVSSYSA-N 0 0 199.250 0.762 10 0 ACAERN CNc1cc(N(C)C#N)ncn1 258823019 573612558 /nfs/dbraw/zinc/61/25/58/573612558.db2.gz WBNSTBQSAZZFST-UHFFFAOYSA-N 0 0 163.184 0.436 10 0 ACAERN CCO[P@@](=O)([O-])[C@H](C)[NH3+] 142742348 573612591 /nfs/dbraw/zinc/61/25/91/573612591.db2.gz SJAALSFBVLVLBR-SCSAIBSYSA-N 0 0 153.118 0.513 10 0 ACAERN O=C(c1c[nH]ccc1=O)N1CCCC1 236403473 573612615 /nfs/dbraw/zinc/61/26/15/573612615.db2.gz WZCVLFXJNULZTQ-UHFFFAOYSA-N 0 0 192.218 0.611 10 0 ACAERN CN1CCC[C@H]([NH2+]C/C=C/C(=O)[O-])C1 258069116 573612644 /nfs/dbraw/zinc/61/26/44/573612644.db2.gz LIUVZCFLRXFVJO-MAHOQKISSA-N 0 0 198.266 0.311 10 0 ACAERN COC(=O)c1cc([C@@H](C)O)[nH]n1 259526774 573612696 /nfs/dbraw/zinc/61/26/96/573612696.db2.gz SWIMUCRWCJZZIA-SCSAIBSYSA-N 0 0 170.168 0.250 10 0 ACAERN CC[C@@H](O)c1cnn(C)c1N 83747178 573619413 /nfs/dbraw/zinc/61/94/13/573619413.db2.gz ZCFJESDQQJBVKF-ZCFIWIBFSA-N 0 0 155.201 0.446 10 0 ACAERN C[C@H](CO)COC[C@@H]1CO1 148116969 573620259 /nfs/dbraw/zinc/62/02/59/573620259.db2.gz UEOODQANEOVMSN-RNFRBKRXSA-N 0 0 146.186 0.030 10 0 ACAERN COC(=O)C1(c2nccc(C)n2)CC1 259125699 573612741 /nfs/dbraw/zinc/61/27/41/573612741.db2.gz PWLKMJPZUBTVOE-UHFFFAOYSA-N 0 0 192.218 0.990 10 0 ACAERN CC(C)(C)n1[n-]c(C[NH3+])cc1=O 258462071 573612913 /nfs/dbraw/zinc/61/29/13/573612913.db2.gz HGKXEVHRKQEYES-UHFFFAOYSA-N 0 0 169.228 0.802 10 0 ACAERN C[C@H](ON)C1CCS(=O)(=O)CC1 259529172 573612771 /nfs/dbraw/zinc/61/27/71/573612771.db2.gz UDRIXSQWQZNZDJ-LURJTMIESA-N 0 0 193.268 0.090 10 0 ACAERN CCOC(=O)[C@H](NC)c1ccc[nH]1 259128306 573612791 /nfs/dbraw/zinc/61/27/91/573612791.db2.gz GVCJRVTTYBONCX-MRVPVSSYSA-N 0 0 182.223 0.838 10 0 ACAERN CCCOC[C@@H](NC)c1ncn(C)n1 714719956 573612819 /nfs/dbraw/zinc/61/28/19/573612819.db2.gz KFBBISAVVWXWMF-MRVPVSSYSA-N 0 0 198.270 0.502 10 0 ACAERN Cn1ccc(N[C@H]2CCC[C@H]2O)n1 86780316 573612834 /nfs/dbraw/zinc/61/28/34/573612834.db2.gz GZCBECNIJXFWGB-JGVFFNPUSA-N 0 0 181.239 0.745 10 0 ACAERN Nc1cc(N2CCOCC2)c(C=O)[nH]1 75555219 573612849 /nfs/dbraw/zinc/61/28/49/573612849.db2.gz SOKQCLTYJUSNFI-UHFFFAOYSA-N 0 0 195.222 0.246 10 0 ACAERN [NH3+][C@H]1[C@@H]2CCCCN2CC[C@H]1C(=O)[O-] 257837545 573612852 /nfs/dbraw/zinc/61/28/52/573612852.db2.gz JATBVZOGSQYUFP-HRDYMLBCSA-N 0 0 198.266 0.273 10 0 ACAERN Cc1cc(N)cc([C@](C)([NH3+])C(=O)[O-])c1 238448909 573612869 /nfs/dbraw/zinc/61/28/69/573612869.db2.gz QNFLXJKXOYRORY-JTQLQIEISA-N 0 0 194.234 0.836 10 0 ACAERN C[Si](C)(C)[C@H]1CC(N)=NO1 238449232 573613878 /nfs/dbraw/zinc/61/38/78/573613878.db2.gz HAMQYVUSLBVFAF-LURJTMIESA-N 0 0 158.277 0.925 10 0 ACAERN O=C1CC[C@@H]2[C@H](O)CCCN12 211954079 573613883 /nfs/dbraw/zinc/61/38/83/573613883.db2.gz KTABOEKIAVLJNW-RNFRBKRXSA-N 0 0 155.197 0.132 10 0 ACAERN C[C@](O)(CO)c1ccsc1 238449029 573613793 /nfs/dbraw/zinc/61/37/93/573613793.db2.gz SIIRFLHZUYSZEL-ZETCQYMHSA-N 0 0 158.222 0.948 10 0 ACAERN CCN1CCc2c(noc2N)C1 107457092 573613747 /nfs/dbraw/zinc/61/37/47/573613747.db2.gz YNGBJDNRAIOYMZ-UHFFFAOYSA-N 0 0 167.212 0.635 10 0 ACAERN CO[C@@H](CC(=O)[O-])C1CC[NH2+]CC1 259530156 573613751 /nfs/dbraw/zinc/61/37/51/573613751.db2.gz AZLIEMCGIYEHFW-QMMMGPOBSA-N 0 0 187.239 0.476 10 0 ACAERN Cn1cc(N[C@H]2CCC[C@@H]2O)cn1 86779167 573613761 /nfs/dbraw/zinc/61/37/61/573613761.db2.gz HYAIJHBDDOCXTN-IUCAKERBSA-N 0 0 181.239 0.745 10 0 ACAERN C[C@@H]1[NH2+]CC[C@H](C(=O)[O-])[C@@H]1C 107455886 573613765 /nfs/dbraw/zinc/61/37/65/573613765.db2.gz USWMKFHAXZTYSK-VQVTYTSYSA-N 0 0 157.213 0.705 10 0 ACAERN O[C@H](c1cncc(F)c1)c1nc[nH]n1 83746111 573613903 /nfs/dbraw/zinc/61/39/03/573613903.db2.gz JSAXVEXXHPEXLX-SSDOTTSWSA-N 0 0 194.169 0.421 10 0 ACAERN Cc1nn(CC[C@@H](O)CO)c(C)c1C 308641903 573613783 /nfs/dbraw/zinc/61/37/83/573613783.db2.gz DOFDFWVVJNTIOS-SNVBAGLBSA-N 0 0 198.266 0.552 10 0 ACAERN CC[C@@H](C)NC(=O)C(=O)OC 96373314 573613802 /nfs/dbraw/zinc/61/38/02/573613802.db2.gz ROCXQLCUTWSLLV-RXMQYKEDSA-N 0 0 159.185 0.074 10 0 ACAERN C[C@@](O)(C[NH2+]CCC1CC1)C(=O)[O-] 130606851 573613809 /nfs/dbraw/zinc/61/38/09/573613809.db2.gz ITKRFZVJTCCURJ-SECBINFHSA-N 0 0 187.239 0.212 10 0 ACAERN Cc1ccc(C(NC=O)NC=O)cc1 238449426 573613817 /nfs/dbraw/zinc/61/38/17/573613817.db2.gz ICZARXIRAPNNRG-UHFFFAOYSA-N 0 0 192.218 0.486 10 0 ACAERN Cc1cc(CCO)c(O)cc1O 75555786 573613821 /nfs/dbraw/zinc/61/38/21/573613821.db2.gz YAKGKPPWVUFINA-UHFFFAOYSA-N 0 0 168.192 0.941 10 0 ACAERN COC[S@](=O)c1ccccc1N 83749420 573613840 /nfs/dbraw/zinc/61/38/40/573613840.db2.gz SROIAPYSMURGNK-GFCCVEGCSA-N 0 0 185.248 0.980 10 0 ACAERN O=CN1CC(=O)Nc2ccccc2C1 83748280 573615385 /nfs/dbraw/zinc/61/53/85/573615385.db2.gz INWCUFZHELWYIU-UHFFFAOYSA-N 0 0 190.202 0.597 10 0 ACAERN CCn1ccnc1N(CCO)C1CC1 50614470 573615387 /nfs/dbraw/zinc/61/53/87/573615387.db2.gz NBYXTQGUOABQMC-UHFFFAOYSA-N 0 0 195.266 0.864 10 0 ACAERN Cn1ncc([C@H](O)c2ccoc2)c1N 83747289 573615039 /nfs/dbraw/zinc/61/50/39/573615039.db2.gz NJDKSKKNALSDDT-MRVPVSSYSA-N 0 0 193.206 0.677 10 0 ACAERN CC[C@H](C)N1CCNC1=O 96373528 573615040 /nfs/dbraw/zinc/61/50/40/573615040.db2.gz OKZJOIRGCGZMAW-LURJTMIESA-N 0 0 142.202 0.810 10 0 ACAERN C[C@@H]1[C@@H]2C(=O)NC(=S)N[C@@H]2C1(C)C 238451292 573618755 /nfs/dbraw/zinc/61/87/55/573618755.db2.gz QOPOWCRPEWGGBP-SRQIZXRXSA-N 0 0 198.291 0.651 10 0 ACAERN N[C@@H](c1nc[nH]n1)c1cccs1 83746308 573615619 /nfs/dbraw/zinc/61/56/19/573615619.db2.gz QCXKBRWFAVKSOG-ZCFIWIBFSA-N 0 0 180.236 0.914 10 0 ACAERN C[C@@H]1CN2CCN[C@@H]2c2cccn21 238449929 573614677 /nfs/dbraw/zinc/61/46/77/573614677.db2.gz IMRMATPMZBLGOE-SCZZXKLOSA-N 0 0 177.251 0.967 10 0 ACAERN O[C@H](CC1CC1)c1nc[nH]n1 83746102 573614692 /nfs/dbraw/zinc/61/46/92/573614692.db2.gz MNQOSTSLZRGUBX-ZCFIWIBFSA-N 0 0 153.185 0.638 10 0 ACAERN COc1c(O)cc2c(c1O)C(=O)CO2 238449977 573614693 /nfs/dbraw/zinc/61/46/93/573614693.db2.gz HHHJEOMGWJJRAG-UHFFFAOYSA-N 0 0 196.158 0.682 10 0 ACAERN CNCc1nnc([C@H]2CCO[C@@H]2C)o1 86761293 573614694 /nfs/dbraw/zinc/61/46/94/573614694.db2.gz NOWUGGYAXJSJAH-RQJHMYQMSA-N 0 0 197.238 0.681 10 0 ACAERN CCN(CC)C(=O)N[C@H]1C[C@@H]1CO 308410132 573614703 /nfs/dbraw/zinc/61/47/03/573614703.db2.gz LEEMKLPFIOWPJK-SFYZADRCSA-N 0 0 186.255 0.419 10 0 ACAERN Nc1n[nH]cc1[C@H](O)c1cccnc1 83747414 573614751 /nfs/dbraw/zinc/61/47/51/573614751.db2.gz GJDCQSNYGPNTJC-MRVPVSSYSA-N 0 0 190.206 0.469 10 0 ACAERN CC(C)[C@H](O)c1cnn(C)c1N 83747191 573614776 /nfs/dbraw/zinc/61/47/76/573614776.db2.gz QJLRPEBLWWBTNN-ZETCQYMHSA-N 0 0 169.228 0.692 10 0 ACAERN O=c1cc(OC2CCOCC2)nc[nH]1 236411915 573614803 /nfs/dbraw/zinc/61/48/03/573614803.db2.gz KFPADHBFEFDPMN-UHFFFAOYSA-N 0 0 196.206 0.328 10 0 ACAERN Nc1ncc(Cn2cncn2)s1 86766427 573614816 /nfs/dbraw/zinc/61/48/16/573614816.db2.gz YOYWLNYLZZISFD-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN O=C1CCN([C@@H]2CCO[C@@H]2C2CC2)C1 236404810 573614826 /nfs/dbraw/zinc/61/48/26/573614826.db2.gz DHHUIVJWXSGDLZ-GHMZBOCLSA-N 0 0 195.262 0.829 10 0 ACAERN Cc1nnc(-c2nnc(N)o2)o1 75554945 573614836 /nfs/dbraw/zinc/61/48/36/573614836.db2.gz OXDSCEJEDJQDKK-UHFFFAOYSA-N 0 0 167.128 0.010 10 0 ACAERN Cc1nn(CC[C@H](O)CO)c(C)c1C 308641902 573614840 /nfs/dbraw/zinc/61/48/40/573614840.db2.gz DOFDFWVVJNTIOS-JTQLQIEISA-N 0 0 198.266 0.552 10 0 ACAERN COC(=O)C(=O)NC1CCCC1 96373310 573614849 /nfs/dbraw/zinc/61/48/49/573614849.db2.gz RTHVQCAMODUCRA-UHFFFAOYSA-N 0 0 171.196 0.218 10 0 ACAERN CC(C)(CO)N1CCCNC1=O 96378967 573614888 /nfs/dbraw/zinc/61/48/88/573614888.db2.gz WYLIRBOAUBKNEM-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN [NH3+][C@@H]1[C@@H](C(=O)[O-])CCN2CCCC[C@H]12 257837543 573614931 /nfs/dbraw/zinc/61/49/31/573614931.db2.gz JATBVZOGSQYUFP-DJLDLDEBSA-N 0 0 198.266 0.273 10 0 ACAERN CC[C@@H](CO)N1CCCOC1=O 96378951 573614937 /nfs/dbraw/zinc/61/49/37/573614937.db2.gz GEZCLDICAOCCMF-ZETCQYMHSA-N 0 0 173.212 0.600 10 0 ACAERN CCN(C)CN1C[C@H](OC)CC1=O 308408017 573615631 /nfs/dbraw/zinc/61/56/31/573615631.db2.gz KNFSENTWFIIAHM-MRVPVSSYSA-N 0 0 186.255 0.143 10 0 ACAERN Cc1cc(=O)cc(C)c(=O)o1 238449493 573614961 /nfs/dbraw/zinc/61/49/61/573614961.db2.gz CDFCCMOAPKUEFP-UHFFFAOYSA-N 0 0 152.149 0.617 10 0 ACAERN COC(=O)C(=O)N(C)C(C)C 96378870 573615632 /nfs/dbraw/zinc/61/56/32/573615632.db2.gz VNOPOUPXBLVKNY-UHFFFAOYSA-N 0 0 159.185 0.026 10 0 ACAERN OCC(CO)n1cccc1 96379007 573614986 /nfs/dbraw/zinc/61/49/86/573614986.db2.gz PETJSHVQFHYZOJ-UHFFFAOYSA-N 0 0 141.170 0.014 10 0 ACAERN O=Cc1ncc2c(n1)CCC2 107455092 573614994 /nfs/dbraw/zinc/61/49/94/573614994.db2.gz JEDCEFVCCWTYCF-UHFFFAOYSA-N 0 0 148.165 0.778 10 0 ACAERN Cc1cc(N)cc2[nH]c(=O)oc(=O)c12 238449446 573614996 /nfs/dbraw/zinc/61/49/96/573614996.db2.gz FOYMBHZFBVXZQV-UHFFFAOYSA-N 0 0 192.174 0.372 10 0 ACAERN CCN(CCO)c1nccn1C 50607119 573615051 /nfs/dbraw/zinc/61/50/51/573615051.db2.gz UZHOUPUWBQSOQA-UHFFFAOYSA-N 0 0 169.228 0.239 10 0 ACAERN CCOCc1nnc(CNC)o1 50615429 573615070 /nfs/dbraw/zinc/61/50/70/573615070.db2.gz GBDNVDGHKWGZCM-UHFFFAOYSA-N 0 0 171.200 0.326 10 0 ACAERN CCC(=O)[C@H](C)N1CCCNC(=O)C1 83747918 573615087 /nfs/dbraw/zinc/61/50/87/573615087.db2.gz GJLUMHIBLDUKSI-QMMMGPOBSA-N 0 0 198.266 0.176 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](C2CC2)C1 107457342 573615119 /nfs/dbraw/zinc/61/51/19/573615119.db2.gz ZRGQDUQPOTTXHC-SFYZADRCSA-N 0 0 169.224 0.707 10 0 ACAERN c1nc2n(n1)C[C@H](C1CC1)CN2 107456705 573615125 /nfs/dbraw/zinc/61/51/25/573615125.db2.gz JMXDUUSOXRNAEH-SSDOTTSWSA-N 0 0 164.212 0.730 10 0 ACAERN Nc1n[nH]cc1C(=O)C1CCOCC1 83747089 573615133 /nfs/dbraw/zinc/61/51/33/573615133.db2.gz PQLOUGLIABQGPB-UHFFFAOYSA-N 0 0 195.222 0.601 10 0 ACAERN CC(C)C(=O)c1c[nH]nc1N 83747016 573615141 /nfs/dbraw/zinc/61/51/41/573615141.db2.gz JMJQVYDQBDWKHI-UHFFFAOYSA-N 0 0 153.185 0.831 10 0 ACAERN O=C1CN=C(Cc2ccccn2)N1 236404922 573615151 /nfs/dbraw/zinc/61/51/51/573615151.db2.gz ITOLNPXRAOKITD-UHFFFAOYSA-N 0 0 175.191 0.152 10 0 ACAERN OCCc1ccc(CO)c(O)c1 258070456 573615176 /nfs/dbraw/zinc/61/51/76/573615176.db2.gz UJFKTBBNIHAMNM-UHFFFAOYSA-N 0 0 168.192 0.419 10 0 ACAERN CN[C@H](c1ncn(C)n1)[C@H]1C[C@H]1OC 714719735 573615178 /nfs/dbraw/zinc/61/51/78/573615178.db2.gz DMNJUVBEZHWOBB-RNJXMRFFSA-N 0 0 196.254 0.111 10 0 ACAERN Cn1cc(NC2COC2)cn1 86778709 573615214 /nfs/dbraw/zinc/61/52/14/573615214.db2.gz ZTGDFHAIKXXRSC-UHFFFAOYSA-N 0 0 153.185 0.231 10 0 ACAERN CC(=O)[C@@H]1CCCCS1(=O)=O 96378919 573615215 /nfs/dbraw/zinc/61/52/15/573615215.db2.gz SECSAYHFAOSNKG-ZETCQYMHSA-N 0 0 176.237 0.543 10 0 ACAERN Cn1ccc(N[C@H]2CCC[C@@H]2O)n1 86780311 573615219 /nfs/dbraw/zinc/61/52/19/573615219.db2.gz GZCBECNIJXFWGB-YUMQZZPRSA-N 0 0 181.239 0.745 10 0 ACAERN Cn1ncc([C@@H](O)CC2CC2)c1N 83747294 573615233 /nfs/dbraw/zinc/61/52/33/573615233.db2.gz ZUDIJMQJQNEQNH-QMMMGPOBSA-N 0 0 181.239 0.836 10 0 ACAERN C[C@H](O)CN1CCCOC1=O 96378975 573615236 /nfs/dbraw/zinc/61/52/36/573615236.db2.gz HRHJKHHJPYQVCR-LURJTMIESA-N 0 0 159.185 0.210 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nnc(CN)o1 86761260 573615247 /nfs/dbraw/zinc/61/52/47/573615247.db2.gz XYHDFTKSOUQCFZ-NTSWFWBYSA-N 0 0 183.211 0.421 10 0 ACAERN CCCN(CCO)c1nccn1C 50607131 573615273 /nfs/dbraw/zinc/61/52/73/573615273.db2.gz WTXUDPYRVOYWDO-UHFFFAOYSA-N 0 0 183.255 0.629 10 0 ACAERN O=C1CN=C(C[C@@H]2CCCO2)N1 236404895 573615275 /nfs/dbraw/zinc/61/52/75/573615275.db2.gz PFIWHHCDPDZSJC-LURJTMIESA-N 0 0 168.196 0.084 10 0 ACAERN CC[C@@H](O)CNc1ccn(C)n1 86780517 573615299 /nfs/dbraw/zinc/61/52/99/573615299.db2.gz BSQAOGGRWOKGNN-SSDOTTSWSA-N 0 0 169.228 0.603 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)c1cccnc1 83747413 573615302 /nfs/dbraw/zinc/61/53/02/573615302.db2.gz GJDCQSNYGPNTJC-QMMMGPOBSA-N 0 0 190.206 0.469 10 0 ACAERN C[C@H](CO)N1CCCCC1=O 96378980 573615348 /nfs/dbraw/zinc/61/53/48/573615348.db2.gz UXADIEOZMYHMRS-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN Cn1cc(NCC(=O)NC2CC2)cn1 86779435 573615438 /nfs/dbraw/zinc/61/54/38/573615438.db2.gz NNCMDSSSYFFZCN-UHFFFAOYSA-N 0 0 194.238 0.111 10 0 ACAERN Cn1cc(NCCC(C)(C)O)cn1 86778718 573615448 /nfs/dbraw/zinc/61/54/48/573615448.db2.gz JDDAAIJOZNLZMR-UHFFFAOYSA-N 0 0 183.255 0.993 10 0 ACAERN CC[C@@H](CO)N1CCOC1=O 96378953 573615458 /nfs/dbraw/zinc/61/54/58/573615458.db2.gz QPQRDFKJRDGMSD-LURJTMIESA-N 0 0 159.185 0.210 10 0 ACAERN Nc1n[nH]cc1[C@H](O)[C@H]1CCOC1 83747403 573615467 /nfs/dbraw/zinc/61/54/67/573615467.db2.gz JFAZLLGLDNBCFF-CAHLUQPWSA-N 0 0 183.211 0.062 10 0 ACAERN Cn1ncc([C@@H](O)[C@@H]2CCOC2)c1N 83747204 573615494 /nfs/dbraw/zinc/61/54/94/573615494.db2.gz SOYXWFHWFSUECV-SVRRBLITSA-N 0 0 197.238 0.072 10 0 ACAERN CC(=O)[C@@H]([NH3+])C[C@@H](C)C(=O)[O-] 238450645 573615503 /nfs/dbraw/zinc/61/55/03/573615503.db2.gz ISFKSCQTEQQGQV-XINAWCOVSA-N 0 0 159.185 0.014 10 0 ACAERN CC(C)(CCO)N=O 224409605 573615509 /nfs/dbraw/zinc/61/55/09/573615509.db2.gz DSMAVIPEIQZERL-UHFFFAOYSA-N 0 0 117.148 0.914 10 0 ACAERN O=C1CN=C([C@@H]2CCCS2)N1 236404970 573615514 /nfs/dbraw/zinc/61/55/14/573615514.db2.gz MDAMAKGEAYLLIZ-YFKPBYRVSA-N 0 0 170.237 0.410 10 0 ACAERN C(NC1CC1)c1nnns1 259528624 573615537 /nfs/dbraw/zinc/61/55/37/573615537.db2.gz RZXGZKSSSOAEGR-UHFFFAOYSA-N 0 0 156.214 0.185 10 0 ACAERN C[C@@H](O)CNc1ccn(C)n1 86780640 573615671 /nfs/dbraw/zinc/61/56/71/573615671.db2.gz GOCWHZXWEOEMJF-ZCFIWIBFSA-N 0 0 155.201 0.213 10 0 ACAERN CN1Cc2cnc(N)nc2C1 107455214 573615576 /nfs/dbraw/zinc/61/55/76/573615576.db2.gz QIELTPCEFYMZSW-UHFFFAOYSA-N 0 0 150.185 0.004 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)C1CCOCC1 83747400 573615588 /nfs/dbraw/zinc/61/55/88/573615588.db2.gz LJPNHUFMPXUYMX-QMMMGPOBSA-N 0 0 197.238 0.452 10 0 ACAERN O=C1CC[C@H]2[C@@H](O)CCCN12 211953917 573615602 /nfs/dbraw/zinc/61/56/02/573615602.db2.gz KTABOEKIAVLJNW-BQBZGAKWSA-N 0 0 155.197 0.132 10 0 ACAERN COCn1nc(C)c(CO)c1C 83749189 573620529 /nfs/dbraw/zinc/62/05/29/573620529.db2.gz HWHBGPOARBXSSN-UHFFFAOYSA-N 0 0 170.212 0.596 10 0 ACAERN COC(=O)[C@H]1Oc2cccnc2O1 142823700 573620530 /nfs/dbraw/zinc/62/05/30/573620530.db2.gz XJVOVOLIPVNMEN-QMMMGPOBSA-N 0 0 181.147 0.352 10 0 ACAERN C[C@@H]1CN(CC2CCC2)C(=O)NC1=O 86785401 573616508 /nfs/dbraw/zinc/61/65/08/573616508.db2.gz LNLSXPVQMXHDLU-SSDOTTSWSA-N 0 0 196.250 0.974 10 0 ACAERN CCn1ccnc1N(C)CCO 50614475 573616509 /nfs/dbraw/zinc/61/65/09/573616509.db2.gz NELCUNNDVBHVPZ-UHFFFAOYSA-N 0 0 169.228 0.332 10 0 ACAERN O=Cc1cncn1Cc1ccncn1 236409981 573616471 /nfs/dbraw/zinc/61/64/71/573616471.db2.gz WBHSJYIRFGIMGT-UHFFFAOYSA-N 0 0 188.190 0.534 10 0 ACAERN COc1cc(=O)[nH]c2c1CCC2 238452221 573621110 /nfs/dbraw/zinc/62/11/10/573621110.db2.gz MWOQPXBYQGODDJ-UHFFFAOYSA-N 0 0 165.192 0.872 10 0 ACAERN Nc1n[nH]cc1C(=O)c1cncnc1 83747103 573617892 /nfs/dbraw/zinc/61/78/92/573617892.db2.gz ONNOARXAYRCBRB-UHFFFAOYSA-N 0 0 189.178 0.013 10 0 ACAERN CC(=O)[C@]1(C)CO[C@H](O)[C@@H]1C 238450500 573617979 /nfs/dbraw/zinc/61/79/79/573617979.db2.gz RGTQXVCICDSLGO-APQOSEDMSA-N 0 0 158.197 0.566 10 0 ACAERN CNC(c1ncc[nH]1)c1ncc[nH]1 75567497 573617980 /nfs/dbraw/zinc/61/79/80/573617980.db2.gz LFUHSYLBTATEIF-UHFFFAOYSA-N 0 0 177.211 0.442 10 0 ACAERN CC[C@H](C)[C@H](C)N1CC(=O)NC1=O 86786891 573621448 /nfs/dbraw/zinc/62/14/48/573621448.db2.gz PVTNHQYXPVTDJZ-BQBZGAKWSA-N 0 0 184.239 0.973 10 0 ACAERN Cc1ccn(-c2[nH]nc(C)c2N)n1 75567463 573621473 /nfs/dbraw/zinc/62/14/73/573621473.db2.gz HCWRDTFUIOWEGF-UHFFFAOYSA-N 0 0 177.211 0.794 10 0 ACAERN CN1C[C@@H](CO)Oc2ncccc21 142822355 573619141 /nfs/dbraw/zinc/61/91/41/573619141.db2.gz UMTLUFHVHBDTMC-ZETCQYMHSA-N 0 0 180.207 0.271 10 0 ACAERN CCOC[C@@H](OCC)[C@@H](C)O 238287508 573619398 /nfs/dbraw/zinc/61/93/98/573619398.db2.gz XRSZRMGHCMVGKO-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN Nc1n[nH]cc1C(=O)C1CC1 83747017 573619307 /nfs/dbraw/zinc/61/93/07/573619307.db2.gz LCZGJGHWQDMHBS-UHFFFAOYSA-N 0 0 151.169 0.585 10 0 ACAERN O=C1CC[C@H]2[C@H](O)CCCN12 211953998 573617397 /nfs/dbraw/zinc/61/73/97/573617397.db2.gz KTABOEKIAVLJNW-NKWVEPMBSA-N 0 0 155.197 0.132 10 0 ACAERN Cn1ncc(C(=O)C2CC2)c1N 83746939 573617407 /nfs/dbraw/zinc/61/74/07/573617407.db2.gz ONHHGLSYDBBDSH-UHFFFAOYSA-N 0 0 165.196 0.595 10 0 ACAERN O=C1CN(CCC2CC2)C(=O)N1 86787987 573617426 /nfs/dbraw/zinc/61/74/26/573617426.db2.gz ZNAGAWRWMPTZDB-UHFFFAOYSA-N 0 0 168.196 0.338 10 0 ACAERN COCCN1CCCNC1=O 96373553 573617452 /nfs/dbraw/zinc/61/74/52/573617452.db2.gz QIBKUNMLOUGTFA-UHFFFAOYSA-N 0 0 158.201 0.048 10 0 ACAERN CC[C@@H](C)N1CCNC1=O 96373527 573617489 /nfs/dbraw/zinc/61/74/89/573617489.db2.gz OKZJOIRGCGZMAW-ZCFIWIBFSA-N 0 0 142.202 0.810 10 0 ACAERN CN[C@H](c1nc[nH]n1)c1ccco1 83746457 573617559 /nfs/dbraw/zinc/61/75/59/573617559.db2.gz VFTFQBOVDDTXLQ-ZETCQYMHSA-N 0 0 178.195 0.707 10 0 ACAERN C[C@H](O)c1cnc(CCO)s1 258070443 573617543 /nfs/dbraw/zinc/61/75/43/573617543.db2.gz LYIWHYDIYNTYCK-YFKPBYRVSA-N 0 0 173.237 0.731 10 0 ACAERN CONCc1cccc(CO)c1OC 258070328 573617546 /nfs/dbraw/zinc/61/75/46/573617546.db2.gz MHLMOGMXWMRKLP-UHFFFAOYSA-N 0 0 197.234 0.839 10 0 ACAERN CN1CCc2cnc(N)nc2C1 107456698 573617553 /nfs/dbraw/zinc/61/75/53/573617553.db2.gz QAZVIHJWIARFRZ-UHFFFAOYSA-N 0 0 164.212 0.047 10 0 ACAERN CC1(C)CSCCN1C=O 147807970 573617573 /nfs/dbraw/zinc/61/75/73/573617573.db2.gz HHYNFVIFWWIJKM-UHFFFAOYSA-N 0 0 159.254 0.970 10 0 ACAERN CC[C@H](C)N1C[C@H](C)C(=O)NC1=O 86784966 573617588 /nfs/dbraw/zinc/61/75/88/573617588.db2.gz KSFQREFKAJWQDE-BQBZGAKWSA-N 0 0 184.239 0.973 10 0 ACAERN CN1C[C@H](C2CCOCC2)N(C)C1=O 259528706 573617623 /nfs/dbraw/zinc/61/76/23/573617623.db2.gz SAQSHDSZUQGXEK-SECBINFHSA-N 0 0 198.266 0.779 10 0 ACAERN O=C1CN=C([C@H]2CCCCS2)N1 236405009 573617626 /nfs/dbraw/zinc/61/76/26/573617626.db2.gz FTOVCWPPSNAPKW-ZCFIWIBFSA-N 0 0 184.264 0.800 10 0 ACAERN CN(N)c1cc(=S)[nH]c(N)n1 75561137 573617659 /nfs/dbraw/zinc/61/76/59/573617659.db2.gz MYHKFPUQSXGVME-UHFFFAOYSA-N 0 0 171.229 0.031 10 0 ACAERN C[C@H](O)C[C@H]1CC[C@@H](C)NC1=O 238450742 573617667 /nfs/dbraw/zinc/61/76/67/573617667.db2.gz OVEBDKBQCKSVLQ-GJMOJQLCSA-N 0 0 171.240 0.672 10 0 ACAERN O=C1NCCCN1C1CC1 96373548 573617670 /nfs/dbraw/zinc/61/76/70/573617670.db2.gz IQUDYYCZAMVNLA-UHFFFAOYSA-N 0 0 140.186 0.564 10 0 ACAERN C[C@H]1CC(=O)CCN1c1ccn(C)n1 86780931 573617696 /nfs/dbraw/zinc/61/76/96/573617696.db2.gz ZSNHOAXSSUAZSU-QMMMGPOBSA-N 0 0 193.250 0.978 10 0 ACAERN OC[C@@H]1Cc2ccc(O)cc2N1 107456803 573617711 /nfs/dbraw/zinc/61/77/11/573617711.db2.gz BXRGXYDKFMAQCT-ZETCQYMHSA-N 0 0 165.192 0.721 10 0 ACAERN Cc1c[nH]c2[nH]c(=O)ccc2c1=O 75566129 573617727 /nfs/dbraw/zinc/61/77/27/573617727.db2.gz VHWVCNBYBLTWSP-UHFFFAOYSA-N 0 0 176.175 0.525 10 0 ACAERN CC(=O)C[C@H]1C[C@@H](C)OC1=O 238451082 573617731 /nfs/dbraw/zinc/61/77/31/573617731.db2.gz RJQCNHJABHUGPT-RQJHMYQMSA-N 0 0 156.181 0.917 10 0 ACAERN Cc1nnc(Cl)n1-c1ccn(C)n1 86782274 573617736 /nfs/dbraw/zinc/61/77/36/573617736.db2.gz ASIFTKWHOUITDA-UHFFFAOYSA-N 0 0 197.629 0.963 10 0 ACAERN CC(C)[C@@H](O)c1cnn(C)c1N 83747192 573617738 /nfs/dbraw/zinc/61/77/38/573617738.db2.gz QJLRPEBLWWBTNN-SSDOTTSWSA-N 0 0 169.228 0.692 10 0 ACAERN O=C1CCN(C[C@H]2CCCO2)C(=O)N1 86784744 573617746 /nfs/dbraw/zinc/61/77/46/573617746.db2.gz DQGTVXQHOOJUHB-SSDOTTSWSA-N 0 0 198.222 0.107 10 0 ACAERN O=C1NCCCN1Cc1cccnn1 236407195 573617768 /nfs/dbraw/zinc/61/77/68/573617768.db2.gz NOMVBXZBBZUOPX-UHFFFAOYSA-N 0 0 192.222 0.392 10 0 ACAERN Cn1ncc([C@@H](O)C2CC2)c1N 83747186 573617787 /nfs/dbraw/zinc/61/77/87/573617787.db2.gz OZTIWQNDHMLDNH-ZETCQYMHSA-N 0 0 167.212 0.446 10 0 ACAERN C[C@](O)([NH2+]C1CCCCC1)C(=O)[O-] 238450436 573617809 /nfs/dbraw/zinc/61/78/09/573617809.db2.gz FGUZSDQTFXOMPS-SECBINFHSA-N 0 0 187.239 0.702 10 0 ACAERN N[C@@H](c1cccnc1)c1nc[nH]n1 83746383 573617818 /nfs/dbraw/zinc/61/78/18/573617818.db2.gz DZBPIJHRYFSYHF-ZETCQYMHSA-N 0 0 175.195 0.248 10 0 ACAERN O=C1CN=C([C@H]2CCCS2)N1 236405027 573617845 /nfs/dbraw/zinc/61/78/45/573617845.db2.gz MDAMAKGEAYLLIZ-RXMQYKEDSA-N 0 0 170.237 0.410 10 0 ACAERN CC1(C)C[C@H]1N1CC(=O)NC1=O 86786932 573617855 /nfs/dbraw/zinc/61/78/55/573617855.db2.gz PQJZOHJPASQGMP-RXMQYKEDSA-N 0 0 168.196 0.337 10 0 ACAERN O=C1CN=C([C@@H]2Cc3ccccc32)N1 236408844 573617856 /nfs/dbraw/zinc/61/78/56/573617856.db2.gz UADGUPHBICMZHH-SECBINFHSA-N 0 0 186.214 0.855 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@H]1C1CC1 107457352 573617906 /nfs/dbraw/zinc/61/79/06/573617906.db2.gz AQFARROSMLTIRF-SFYZADRCSA-N 0 0 169.224 0.849 10 0 ACAERN CC[C@H](C)CN1CCC(=O)NC1=O 86785952 573617935 /nfs/dbraw/zinc/61/79/35/573617935.db2.gz ZLZODWWZOTVUPS-ZETCQYMHSA-N 0 0 184.239 0.974 10 0 ACAERN Cn1ncc([C@H](O)CC2CC2)c1N 83747293 573617938 /nfs/dbraw/zinc/61/79/38/573617938.db2.gz ZUDIJMQJQNEQNH-MRVPVSSYSA-N 0 0 181.239 0.836 10 0 ACAERN C[C@@H]1C[NH2+][C@@H](C)[C@@H](C(=O)[O-])C1 107455862 573617949 /nfs/dbraw/zinc/61/79/49/573617949.db2.gz NOBNXSLDANFNKN-ACZMJKKPSA-N 0 0 157.213 0.705 10 0 ACAERN CC(C)[C@@H](C)N1CC(=O)NC1=O 86784691 573617983 /nfs/dbraw/zinc/61/79/83/573617983.db2.gz NHVJHBRDWGKALI-ZCFIWIBFSA-N 0 0 170.212 0.583 10 0 ACAERN C[C@H](O)C[C@H]1C[C@@]12CCC(=O)N2 238450925 573618028 /nfs/dbraw/zinc/61/80/28/573618028.db2.gz SCHQMKXFXDPNNH-ZKWXMUAHSA-N 0 0 169.224 0.426 10 0 ACAERN CN[C@H](c1cccnc1)c1nc[nH]n1 83746659 573618063 /nfs/dbraw/zinc/61/80/63/573618063.db2.gz QAYRCDMCEUQVNN-MRVPVSSYSA-N 0 0 189.222 0.509 10 0 ACAERN C[C@@H]1CC(=O)CCN1c1ccn(C)n1 86780929 573618090 /nfs/dbraw/zinc/61/80/90/573618090.db2.gz ZSNHOAXSSUAZSU-MRVPVSSYSA-N 0 0 193.250 0.978 10 0 ACAERN CC(C)N(CCO)c1nccn1C 50607092 573618102 /nfs/dbraw/zinc/61/81/02/573618102.db2.gz GJELWIKVUHJTPI-UHFFFAOYSA-N 0 0 183.255 0.627 10 0 ACAERN CO[C@@H]1CCC[C@@H]1N1CC(=O)NC1=O 86785911 573618107 /nfs/dbraw/zinc/61/81/07/573618107.db2.gz TXTUECHBVFWCBR-NKWVEPMBSA-N 0 0 198.222 0.106 10 0 ACAERN O=c1ccc(Cc2cccnc2)n[nH]1 236412681 573618109 /nfs/dbraw/zinc/61/81/09/573618109.db2.gz ILQKNJWLSGVFEG-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN OC[C@@H]1Cc2c(O)cccc2N1 107456810 573618113 /nfs/dbraw/zinc/61/81/13/573618113.db2.gz XPJHVOVAOUWFFQ-LURJTMIESA-N 0 0 165.192 0.721 10 0 ACAERN Nc1n[nH]cc1[C@H](O)[C@@H]1CCOC1 83747401 573618117 /nfs/dbraw/zinc/61/81/17/573618117.db2.gz JFAZLLGLDNBCFF-IYSWYEEDSA-N 0 0 183.211 0.062 10 0 ACAERN C[C@H](c1ccco1)N1CC(=O)NC1=O 86785568 573618131 /nfs/dbraw/zinc/61/81/31/573618131.db2.gz QJGNZAUDIFBJQN-ZCFIWIBFSA-N 0 0 194.190 0.892 10 0 ACAERN C[C@@H](O)c1c[nH]nc1N 83747390 573618133 /nfs/dbraw/zinc/61/81/33/573618133.db2.gz ZAASNPSLRXFKBE-GSVOUGTGSA-N 0 0 127.147 0.045 10 0 ACAERN CC(C)[C@H]1CNc2ncnn2C1 107456982 573618137 /nfs/dbraw/zinc/61/81/37/573618137.db2.gz PRJBSNVWBIDXER-ZETCQYMHSA-N 0 0 166.228 0.976 10 0 ACAERN Nc1cc([C@@H]2CCCO2)nnc1N 259530056 573618156 /nfs/dbraw/zinc/61/81/56/573618156.db2.gz UEFXJQJKZZPNJZ-ZETCQYMHSA-N 0 0 180.211 0.493 10 0 ACAERN Cn1ncc([C@@H](O)c2ccoc2)c1N 83747290 573618157 /nfs/dbraw/zinc/61/81/57/573618157.db2.gz NJDKSKKNALSDDT-QMMMGPOBSA-N 0 0 193.206 0.677 10 0 ACAERN O=C1CCN([C@H]2CCO[C@@H]2C2CC2)C1 236405155 573618163 /nfs/dbraw/zinc/61/81/63/573618163.db2.gz DHHUIVJWXSGDLZ-WDEREUQCSA-N 0 0 195.262 0.829 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)[C@@H]1CCOC1 83747402 573618170 /nfs/dbraw/zinc/61/81/70/573618170.db2.gz JFAZLLGLDNBCFF-VDTYLAMSSA-N 0 0 183.211 0.062 10 0 ACAERN N[C@H](c1nc[nH]n1)c1cccs1 83746307 573618189 /nfs/dbraw/zinc/61/81/89/573618189.db2.gz QCXKBRWFAVKSOG-LURJTMIESA-N 0 0 180.236 0.914 10 0 ACAERN C[C@@H](c1ccco1)N1CC(=O)NC1=O 86785565 573618220 /nfs/dbraw/zinc/61/82/20/573618220.db2.gz QJGNZAUDIFBJQN-LURJTMIESA-N 0 0 194.190 0.892 10 0 ACAERN Cc1ccnc2c(NN)cnnc12 75565317 573618238 /nfs/dbraw/zinc/61/82/38/573618238.db2.gz GLOVXLBJLKSBON-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN C[C@@H]1C[C@H]1N1CCC(=O)NC1=O 86786070 573618259 /nfs/dbraw/zinc/61/82/59/573618259.db2.gz AWPORNYQQILVOM-PHDIDXHHSA-N 0 0 168.196 0.337 10 0 ACAERN O=Cc1c[nH]c(N2CCC[C@H](O)C2)n1 75561367 573618272 /nfs/dbraw/zinc/61/82/72/573618272.db2.gz DVNPSLPMYVRYLZ-QMMMGPOBSA-N 0 0 195.222 0.183 10 0 ACAERN CCN1Cc2cnc(N)nc2C1 107456701 573618285 /nfs/dbraw/zinc/61/82/85/573618285.db2.gz MECKHXJGZWVWBU-UHFFFAOYSA-N 0 0 164.212 0.394 10 0 ACAERN CCCC(=O)c1cnn(C)c1N 83746974 573618290 /nfs/dbraw/zinc/61/82/90/573618290.db2.gz ZUCIEBKFYYTVKP-UHFFFAOYSA-N 0 0 167.212 0.985 10 0 ACAERN CCN1CCc2noc(N)c2C1 107457095 573618329 /nfs/dbraw/zinc/61/83/29/573618329.db2.gz YRSACIJSYSSPPG-UHFFFAOYSA-N 0 0 167.212 0.635 10 0 ACAERN O=C1CN=C(Cc2ccncc2)N1 236404940 573618332 /nfs/dbraw/zinc/61/83/32/573618332.db2.gz JDNUPRGWDGAOKA-UHFFFAOYSA-N 0 0 175.191 0.152 10 0 ACAERN C[C@H](O)C[C@H]1OCC[C@@H](C)O1 238450975 573618340 /nfs/dbraw/zinc/61/83/40/573618340.db2.gz YHJZGVBAXKBVEE-RNJXMRFFSA-N 0 0 160.213 0.909 10 0 ACAERN CC[C@@H](C(C)C)N1CC(=O)NC1=O 86786957 573618356 /nfs/dbraw/zinc/61/83/56/573618356.db2.gz UHGQXUPQHKKENS-ZETCQYMHSA-N 0 0 184.239 0.973 10 0 ACAERN O=C1NCCCN1CC[C@@H]1CCOC1 236407074 573618374 /nfs/dbraw/zinc/61/83/74/573618374.db2.gz SDWHGUHUKCESSP-SECBINFHSA-N 0 0 198.266 0.828 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]1C1CC1 107457354 573618402 /nfs/dbraw/zinc/61/84/02/573618402.db2.gz AQFARROSMLTIRF-HTQZYQBOSA-N 0 0 169.224 0.849 10 0 ACAERN CC(C)=CCN[C@@H](C)c1nnnn1C 308643015 573618416 /nfs/dbraw/zinc/61/84/16/573618416.db2.gz FVSJEJCCJXOIKO-QMMMGPOBSA-N 0 0 195.270 0.827 10 0 ACAERN O=C1CN(CC2CCC2)C(=O)N1 86785409 573618419 /nfs/dbraw/zinc/61/84/19/573618419.db2.gz YFVNUMUUVBBDET-UHFFFAOYSA-N 0 0 168.196 0.338 10 0 ACAERN C[C@@](O)(c1ccccc1)[C@@H]([NH3+])C(=O)[O-] 238450845 573618423 /nfs/dbraw/zinc/61/84/23/573618423.db2.gz AZRLKEYYSZJCPP-WCBMZHEXSA-N 0 0 195.218 0.306 10 0 ACAERN CC(C)[C@@H]1CNc2ncnn2C1 107456980 573618427 /nfs/dbraw/zinc/61/84/27/573618427.db2.gz PRJBSNVWBIDXER-SSDOTTSWSA-N 0 0 166.228 0.976 10 0 ACAERN CCC[C@@H](O)c1cnn(C)c1N 83747152 573618456 /nfs/dbraw/zinc/61/84/56/573618456.db2.gz QBDYOHGMGFSJON-SSDOTTSWSA-N 0 0 169.228 0.836 10 0 ACAERN Cc1[nH]c2ccnc(=O)n2c1C=O 75567121 573618462 /nfs/dbraw/zinc/61/84/62/573618462.db2.gz SFXWYUGBLWDSFW-UHFFFAOYSA-N 0 0 177.163 0.144 10 0 ACAERN C[C@@H]1[NH2+]CC[C@H](C(=O)[O-])[C@H]1C 107455887 573618502 /nfs/dbraw/zinc/61/85/02/573618502.db2.gz USWMKFHAXZTYSK-ACZMJKKPSA-N 0 0 157.213 0.705 10 0 ACAERN COC[C@H](C)[C@@H](C)n1cnnc1CO 308644621 573620401 /nfs/dbraw/zinc/62/04/01/573620401.db2.gz GIQBDVCQWZNYIY-JGVFFNPUSA-N 0 0 199.254 0.614 10 0 ACAERN COC[S@@](=O)c1ccncc1N 83749433 573618533 /nfs/dbraw/zinc/61/85/33/573618533.db2.gz YRFJGSLNXAWECK-LBPRGKRZSA-N 0 0 186.236 0.375 10 0 ACAERN C[C@@H]1CN(C2CC2)C(=O)NC1=O 86785038 573618560 /nfs/dbraw/zinc/61/85/60/573618560.db2.gz LDSBNVIYWPYKPZ-RXMQYKEDSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@H]([C@H]1CCCO1)N1CC(=O)NC1=O 86785637 573618569 /nfs/dbraw/zinc/61/85/69/573618569.db2.gz NVHFDGDDSYEDNA-RNFRBKRXSA-N 0 0 198.222 0.106 10 0 ACAERN N[C@@H](c1cncc(F)c1)c1nc[nH]n1 83746385 573618588 /nfs/dbraw/zinc/61/85/88/573618588.db2.gz CDVONTXJKIMORF-ZETCQYMHSA-N 0 0 193.185 0.387 10 0 ACAERN CN1C[C@H](CO)Oc2ncccc21 142822136 573620407 /nfs/dbraw/zinc/62/04/07/573620407.db2.gz UMTLUFHVHBDTMC-SSDOTTSWSA-N 0 0 180.207 0.271 10 0 ACAERN COC[S@](=O)c1ncccc1N 83749430 573618615 /nfs/dbraw/zinc/61/86/15/573618615.db2.gz WTCSWBWWEDCNNM-GFCCVEGCSA-N 0 0 186.236 0.375 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)[C@H]1CCOC1 83747404 573618621 /nfs/dbraw/zinc/61/86/21/573618621.db2.gz JFAZLLGLDNBCFF-FSPLSTOPSA-N 0 0 183.211 0.062 10 0 ACAERN CCOCn1ccnc1C=O 83756340 573618660 /nfs/dbraw/zinc/61/86/60/573618660.db2.gz SDOSOTLHPIZDLZ-UHFFFAOYSA-N 0 0 154.169 0.690 10 0 ACAERN C[C@H]1CN([C@H]2CC2(C)C)C(=O)NC1=O 86786920 573618661 /nfs/dbraw/zinc/61/86/61/573618661.db2.gz CPKDMOLPZUUKKW-BQBZGAKWSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@H]1CCC[C@@H]1N1CC(=O)NC1=O 86786302 573618723 /nfs/dbraw/zinc/61/87/23/573618723.db2.gz ILSYORONTNXLJK-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@H]1C[C@H]1OCCO 238450853 573618730 /nfs/dbraw/zinc/61/87/30/573618730.db2.gz GAUCVTNYVVPFFM-NTSWFWBYSA-N 0 0 116.160 0.404 10 0 ACAERN CN(C)Cc1cnc(C=O)nc1 107456828 573618750 /nfs/dbraw/zinc/61/87/50/573618750.db2.gz HTPLYNWLIJOEGU-UHFFFAOYSA-N 0 0 165.196 0.351 10 0 ACAERN Cn1ccc(N2CC[C@H](CO)C2)n1 86782319 573618766 /nfs/dbraw/zinc/61/87/66/573618766.db2.gz AVETVJMUAZUNBE-QMMMGPOBSA-N 0 0 181.239 0.239 10 0 ACAERN CCc1c(N)nc(Cl)nc1N 75563159 573618767 /nfs/dbraw/zinc/61/87/67/573618767.db2.gz LITOWSMGOLVLSM-UHFFFAOYSA-N 0 0 172.619 0.857 10 0 ACAERN N[C@H](c1cccnc1)c1nc[nH]n1 83746384 573618790 /nfs/dbraw/zinc/61/87/90/573618790.db2.gz DZBPIJHRYFSYHF-SSDOTTSWSA-N 0 0 175.195 0.248 10 0 ACAERN Cn1ncc(C(=O)c2ccoc2)c1N 83746949 573618818 /nfs/dbraw/zinc/61/88/18/573618818.db2.gz GFMHWNFBIZTBNO-UHFFFAOYSA-N 0 0 191.190 0.826 10 0 ACAERN CCC[C@@H](O)c1c[nH]nc1N 83747312 573618825 /nfs/dbraw/zinc/61/88/25/573618825.db2.gz ROIBRNGPKWOWSJ-ZCFIWIBFSA-N 0 0 155.201 0.825 10 0 ACAERN CC(C)CCN1CCC(=O)NC1=O 86784810 573618842 /nfs/dbraw/zinc/61/88/42/573618842.db2.gz ORTBFRLKMOLEBP-UHFFFAOYSA-N 0 0 184.239 0.974 10 0 ACAERN O=C1CCN([C@@H]2CCCOC2)C(=O)N1 86786341 573618853 /nfs/dbraw/zinc/61/88/53/573618853.db2.gz XQXOIANJZJSUJE-SSDOTTSWSA-N 0 0 198.222 0.107 10 0 ACAERN CC[C@@H](C)N1C[C@H](C)C(=O)NC1=O 86784965 573618861 /nfs/dbraw/zinc/61/88/61/573618861.db2.gz KSFQREFKAJWQDE-NKWVEPMBSA-N 0 0 184.239 0.973 10 0 ACAERN Cn1ccnc1N(CCO)C1CC1 50607095 573618865 /nfs/dbraw/zinc/61/88/65/573618865.db2.gz OKBBHKNCBMHTKD-UHFFFAOYSA-N 0 0 181.239 0.381 10 0 ACAERN CC[C@H](C(C)C)N1CC(=O)NC1=O 86786960 573618868 /nfs/dbraw/zinc/61/88/68/573618868.db2.gz UHGQXUPQHKKENS-SSDOTTSWSA-N 0 0 184.239 0.973 10 0 ACAERN CC(=N)Nc1ccn(C)n1 86781433 573618900 /nfs/dbraw/zinc/61/89/00/573618900.db2.gz LLPUDAXIOCOWOJ-UHFFFAOYSA-N 0 0 138.174 0.829 10 0 ACAERN CSCCN1CCC(=O)NC1=O 86786198 573618952 /nfs/dbraw/zinc/61/89/52/573618952.db2.gz BWXLBVRXHJSACB-UHFFFAOYSA-N 0 0 188.252 0.291 10 0 ACAERN CC[C@@]1(C)CC(=O)N(CCO)N1C 257837694 573618921 /nfs/dbraw/zinc/61/89/21/573618921.db2.gz LMEQBWNOOGRJDZ-VIFPVBQESA-N 0 0 186.255 0.227 10 0 ACAERN O=C([O-])[C@H]1CCC[NH2+][C@H]1C1CC1 107457350 573618925 /nfs/dbraw/zinc/61/89/25/573618925.db2.gz AQFARROSMLTIRF-YUMQZZPRSA-N 0 0 169.224 0.849 10 0 ACAERN CCn1cc([C@@H](N)c2nc[nH]n2)cn1 83746240 573620417 /nfs/dbraw/zinc/62/04/17/573620417.db2.gz VXGSUDSUOFPQHD-SSDOTTSWSA-N 0 0 192.226 0.069 10 0 ACAERN C[C@H](CC1CC1)N1CC(=O)NC1=O 86786270 573618972 /nfs/dbraw/zinc/61/89/72/573618972.db2.gz XCDCOLPAPZCYBK-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@H]1CC[C@@H](C2=NCC(=O)N2)C1 235623905 573618995 /nfs/dbraw/zinc/61/89/95/573618995.db2.gz OWZYNPPTPKAUHH-NKWVEPMBSA-N 0 0 166.224 0.951 10 0 ACAERN C[C@]1(O)CC[C@@H](C(N)=O)C1 211951678 573619004 /nfs/dbraw/zinc/61/90/04/573619004.db2.gz MPGPZRUJSAJPBV-VDTYLAMSSA-N 0 0 143.186 0.023 10 0 ACAERN O=C1CN(C[C@@H]2CCCCO2)C(=O)N1 86786764 573619013 /nfs/dbraw/zinc/61/90/13/573619013.db2.gz PVMGCORZHUUFFU-ZETCQYMHSA-N 0 0 198.222 0.107 10 0 ACAERN Nc1n[nH]cc1[C@H](O)CC1CC1 83747562 573619059 /nfs/dbraw/zinc/61/90/59/573619059.db2.gz AKXRJBVTDMXRKI-SSDOTTSWSA-N 0 0 167.212 0.825 10 0 ACAERN CCCN1C[C@@H](C)C(=O)NC1=O 86785067 573620422 /nfs/dbraw/zinc/62/04/22/573620422.db2.gz FMIPSIKTUUUXMT-ZCFIWIBFSA-N 0 0 170.212 0.584 10 0 ACAERN CN(Cc1ccccc1)C(=O)C=O 142826453 573619077 /nfs/dbraw/zinc/61/90/77/573619077.db2.gz XCYCAXIPYGBTLJ-UHFFFAOYSA-N 0 0 177.203 0.844 10 0 ACAERN CC1(C)C[C@H]1N1CCC(=O)NC1=O 86786927 573619079 /nfs/dbraw/zinc/61/90/79/573619079.db2.gz AZMHVRFYWHHNRS-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN O=C1CCN(CC2CC2)C(=O)N1 86784759 573619085 /nfs/dbraw/zinc/61/90/85/573619085.db2.gz BFQZADKMWGTLOH-UHFFFAOYSA-N 0 0 168.196 0.338 10 0 ACAERN C[C@H](O)c1c[nH]nc1N 83747389 573619095 /nfs/dbraw/zinc/61/90/95/573619095.db2.gz ZAASNPSLRXFKBE-VKHMYHEASA-N 0 0 127.147 0.045 10 0 ACAERN OC[C@H]1COc2cccnc2S1 142815417 573619096 /nfs/dbraw/zinc/61/90/96/573619096.db2.gz WAOSIYXUAHEJRN-LURJTMIESA-N 0 0 183.232 0.927 10 0 ACAERN OC[C@H]1CNc2ccc(O)cc2C1 257837669 573619116 /nfs/dbraw/zinc/61/91/16/573619116.db2.gz 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/nfs/dbraw/zinc/61/92/79/573619279.db2.gz WIGYMCVTQAODQO-UHFFFAOYSA-N 0 0 154.169 0.091 10 0 ACAERN C[C@@H](Oc1ccc(C[NH3+])nc1)C(=O)[O-] 86789716 573619298 /nfs/dbraw/zinc/61/92/98/573619298.db2.gz DVZKSFRJJLDLAH-ZCFIWIBFSA-N 0 0 196.206 0.392 10 0 ACAERN O=C1CCN(c2cccnc2)C(=O)N1 86784774 573619354 /nfs/dbraw/zinc/61/93/54/573619354.db2.gz ZKWNFAPDAKLGQP-UHFFFAOYSA-N 0 0 191.190 0.528 10 0 ACAERN CCOCn1ccnc1CO 83756343 573619363 /nfs/dbraw/zinc/61/93/63/573619363.db2.gz SRKDDFIZYHBVPX-UHFFFAOYSA-N 0 0 156.185 0.369 10 0 ACAERN C[C@H]1C[C@@H](C)C[C@]1(O)C(=O)CO 238450212 573619367 /nfs/dbraw/zinc/61/93/67/573619367.db2.gz IXADXDHZVCDSLL-BKPPORCPSA-N 0 0 172.224 0.345 10 0 ACAERN CCC[C@H](O)c1c[nH]nc1N 83747311 573619372 /nfs/dbraw/zinc/61/93/72/573619372.db2.gz ROIBRNGPKWOWSJ-LURJTMIESA-N 0 0 155.201 0.825 10 0 ACAERN C[C@@H]1CN(CCC2CC2)C(=O)NC1=O 86787979 573619392 /nfs/dbraw/zinc/61/93/92/573619392.db2.gz BTQYUEKRUUSMTJ-SSDOTTSWSA-N 0 0 196.250 0.974 10 0 ACAERN Nc1n[nH]cc1C(=O)[C@@H]1CCOC1 83747035 573619426 /nfs/dbraw/zinc/61/94/26/573619426.db2.gz IUOKIKXBOGWDRU-RXMQYKEDSA-N 0 0 181.195 0.211 10 0 ACAERN CC1(C)OC[C@@H]([C@@H]2CC(=O)N2)O1 142871160 573619448 /nfs/dbraw/zinc/61/94/48/573619448.db2.gz GKPGGGQGQVCJCP-WDSKDSINSA-N 0 0 171.196 0.026 10 0 ACAERN CC(C)[C@@H](C)N1CCC(=O)NC1=O 86784683 573619453 /nfs/dbraw/zinc/61/94/53/573619453.db2.gz ODFIRYPEWZRZBT-SSDOTTSWSA-N 0 0 184.239 0.973 10 0 ACAERN COCn1ccc(C)n1 83755735 573619454 /nfs/dbraw/zinc/61/94/54/573619454.db2.gz IZVAGJSUIIFAOP-UHFFFAOYSA-N 0 0 126.159 0.795 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)[C@H]1CCO1 308408100 573619455 /nfs/dbraw/zinc/61/94/55/573619455.db2.gz KRCKLDFYUHYCCA-BWZBUEFSSA-N 0 0 185.223 0.069 10 0 ACAERN Cc1oncc1[C@@H](C[NH3+])C(=O)[O-] 82401166 573619456 /nfs/dbraw/zinc/61/94/56/573619456.db2.gz GNPQJYPIEBUEHO-RXMQYKEDSA-N 0 0 170.168 0.110 10 0 ACAERN CC(=O)C[C@H](C)N1CCCNC(=O)C1 83747935 573619459 /nfs/dbraw/zinc/61/94/59/573619459.db2.gz RDFRPYYENHCTRR-QMMMGPOBSA-N 0 0 198.266 0.176 10 0 ACAERN CC(=O)[C@]1(C)C(=O)O[C@H](O)[C@@H]1C 238450360 573619472 /nfs/dbraw/zinc/61/94/72/573619472.db2.gz WJIULMXHHXLCLC-MYKRQKDWSA-N 0 0 172.180 0.093 10 0 ACAERN CC(C)[C@H](C)CN1CC(=O)NC1=O 86787792 573619477 /nfs/dbraw/zinc/61/94/77/573619477.db2.gz ABAVRCZNKXNMDS-SSDOTTSWSA-N 0 0 184.239 0.830 10 0 ACAERN COCCCC[C@H](NN)c1cn[nH]c1 308643441 573619481 /nfs/dbraw/zinc/61/94/81/573619481.db2.gz FKOFREJHEDYIEZ-VIFPVBQESA-N 0 0 198.270 0.731 10 0 ACAERN C[C@@]12CC[C@H](O)[C@@H](CC1=O)C2=O 238450016 573619490 /nfs/dbraw/zinc/61/94/90/573619490.db2.gz WWEXHOKFRUGZOU-QIOHGKGESA-N 0 0 168.192 0.306 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)C1CC1 83747376 573619502 /nfs/dbraw/zinc/61/95/02/573619502.db2.gz SSSXXMKBODVVFE-LURJTMIESA-N 0 0 153.185 0.435 10 0 ACAERN CCN1Cc2noc(N)c2C1 107455371 573619510 /nfs/dbraw/zinc/61/95/10/573619510.db2.gz ODKGYARTADTOIZ-UHFFFAOYSA-N 0 0 153.185 0.592 10 0 ACAERN CCn1ccnc1[C@H](N)c1nc[nH]n1 83746287 573619511 /nfs/dbraw/zinc/61/95/11/573619511.db2.gz JAUZUQCYBVSIQN-ZCFIWIBFSA-N 0 0 192.226 0.069 10 0 ACAERN CC(=O)N[C@H]1CCc2nn(C)cc2C1 224406653 573619522 /nfs/dbraw/zinc/61/95/22/573619522.db2.gz XZRXSUPKGSKWDW-VIFPVBQESA-N 0 0 193.250 0.414 10 0 ACAERN N[C@@H](c1nc[nH]n1)c1ccco1 83746151 573619528 /nfs/dbraw/zinc/61/95/28/573619528.db2.gz GJOZQINEOPTBTF-ZCFIWIBFSA-N 0 0 164.168 0.446 10 0 ACAERN CCCCN1C[C@H](C)C(=O)NC1=O 86784796 573619537 /nfs/dbraw/zinc/61/95/37/573619537.db2.gz DKRDWMVAGHONTP-ZETCQYMHSA-N 0 0 184.239 0.974 10 0 ACAERN Cc1cc(=O)n(C)c(C)c1N 238450582 573619546 /nfs/dbraw/zinc/61/95/46/573619546.db2.gz UKXLCTOWVGNRKE-UHFFFAOYSA-N 0 0 152.197 0.584 10 0 ACAERN Cc1nc(NN)c2nccnc2n1 75566308 573619559 /nfs/dbraw/zinc/61/95/59/573619559.db2.gz HOYROLBQOFUZDO-UHFFFAOYSA-N 0 0 176.183 0.014 10 0 ACAERN CC(C)C1(C[C@H]([NH3+])C(=O)[O-])COC1 258823529 573619563 /nfs/dbraw/zinc/61/95/63/573619563.db2.gz YUULCUBRHCKPAZ-ZETCQYMHSA-N 0 0 187.239 0.461 10 0 ACAERN CC1(C)OC[C@H]([C@H]2CC(=O)N2)O1 142873206 573619585 /nfs/dbraw/zinc/61/95/85/573619585.db2.gz GKPGGGQGQVCJCP-PHDIDXHHSA-N 0 0 171.196 0.026 10 0 ACAERN N[C@@H](c1ccsc1)c1nc[nH]n1 83746299 573619590 /nfs/dbraw/zinc/61/95/90/573619590.db2.gz UXMFHNDGOIOQNA-LURJTMIESA-N 0 0 180.236 0.914 10 0 ACAERN C[C@H](C1CC1)N1CCC(=O)NC1=O 86785597 573619600 /nfs/dbraw/zinc/61/96/00/573619600.db2.gz HKIMDEHRQCSSKB-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN Cc1oncc1[C@H](C[NH3+])C(=O)[O-] 82401167 573619610 /nfs/dbraw/zinc/61/96/10/573619610.db2.gz GNPQJYPIEBUEHO-YFKPBYRVSA-N 0 0 170.168 0.110 10 0 ACAERN OCc1ccc(O[C@@H]2CCOC2)cn1 86792727 573619611 /nfs/dbraw/zinc/61/96/11/573619611.db2.gz GIMAHZNZZVSZJZ-SNVBAGLBSA-N 0 0 195.218 0.742 10 0 ACAERN C[C@@H]1C(=O)CCc2c(N)n[nH]c21 107456845 573619612 /nfs/dbraw/zinc/61/96/12/573619612.db2.gz QTGRJGBFQYHEGV-SCSAIBSYSA-N 0 0 165.196 0.611 10 0 ACAERN O=Cc1c[nH]c(N2CCC[C@@H](O)C2)n1 75561369 573619621 /nfs/dbraw/zinc/61/96/21/573619621.db2.gz DVNPSLPMYVRYLZ-MRVPVSSYSA-N 0 0 195.222 0.183 10 0 ACAERN CO[C@H]1CCC[C@H]1N1CC(=O)NC1=O 86785919 573619634 /nfs/dbraw/zinc/61/96/34/573619634.db2.gz TXTUECHBVFWCBR-RQJHMYQMSA-N 0 0 198.222 0.106 10 0 ACAERN CC1=CN2C(=O)[C@@H](N)[C@@H]2SC1 142867211 573619648 /nfs/dbraw/zinc/61/96/48/573619648.db2.gz KZVOLMLGLGADDW-VDTYLAMSSA-N 0 0 170.237 0.133 10 0 ACAERN CC(=O)N[C@@H]1CCc2nn(C)cc2C1 224406611 573619672 /nfs/dbraw/zinc/61/96/72/573619672.db2.gz XZRXSUPKGSKWDW-SECBINFHSA-N 0 0 193.250 0.414 10 0 ACAERN Cc1cc(=O)n(CO)nc1Cl 238451229 573619680 /nfs/dbraw/zinc/61/96/80/573619680.db2.gz IXCTUCMLBIHDJB-UHFFFAOYSA-N 0 0 174.587 0.155 10 0 ACAERN CN1C[C@@H](C2CCOCC2)N(C)C1=O 259528710 573619688 /nfs/dbraw/zinc/61/96/88/573619688.db2.gz SAQSHDSZUQGXEK-VIFPVBQESA-N 0 0 198.266 0.779 10 0 ACAERN COCn1nc(C)c(C=O)c1C 83749187 573619704 /nfs/dbraw/zinc/61/97/04/573619704.db2.gz JECSIDYSDDOZTP-UHFFFAOYSA-N 0 0 168.196 0.916 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]2O[C@@H]21 238451095 573619721 /nfs/dbraw/zinc/61/97/21/573619721.db2.gz HOIVYBXPZHDWNZ-JSKYLQRQSA-N 0 0 126.155 0.753 10 0 ACAERN Cn1ncc([C@H](O)[C@@H]2CCOC2)c1N 83747203 573619723 /nfs/dbraw/zinc/61/97/23/573619723.db2.gz SOYXWFHWFSUECV-HTRCEHHLSA-N 0 0 197.238 0.072 10 0 ACAERN COCn1nccc1C 83755736 573619747 /nfs/dbraw/zinc/61/97/47/573619747.db2.gz NZGCELSDSYLGQY-UHFFFAOYSA-N 0 0 126.159 0.795 10 0 ACAERN C[C@H](O)C[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1 238450695 573619761 /nfs/dbraw/zinc/61/97/61/573619761.db2.gz HTBISCBYWFQOCW-RNJXMRFFSA-N 0 0 187.239 0.353 10 0 ACAERN Cn1ncc(C(=O)[C@@H]2CCOC2)c1N 83746947 573619765 /nfs/dbraw/zinc/61/97/65/573619765.db2.gz QPKPLNQTSGWYBP-ZCFIWIBFSA-N 0 0 195.222 0.222 10 0 ACAERN C[C@H]1CN([C@@H]2CC2(C)C)C(=O)NC1=O 86786916 573619767 /nfs/dbraw/zinc/61/97/67/573619767.db2.gz CPKDMOLPZUUKKW-NKWVEPMBSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@@H]1CO[C@H](O)[C@@H](C)O1 142802028 573619777 /nfs/dbraw/zinc/61/97/77/573619777.db2.gz UMPPVSLTKDKLKM-PBXRRBTRSA-N 0 0 132.159 0.129 10 0 ACAERN C[C@@H]1Cc2ccccc2C(=O)N1N 75566615 573619791 /nfs/dbraw/zinc/61/97/91/573619791.db2.gz LZPKWONYHFSBOB-SSDOTTSWSA-N 0 0 176.219 0.947 10 0 ACAERN C[C@H]1CN(C2CCC2)C(=O)NC1=O 86786047 573619805 /nfs/dbraw/zinc/61/98/05/573619805.db2.gz CNZUTKSZIAMAKN-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN N[C@H](c1nc[nH]n1)c1ccco1 83746150 573619819 /nfs/dbraw/zinc/61/98/19/573619819.db2.gz GJOZQINEOPTBTF-LURJTMIESA-N 0 0 164.168 0.446 10 0 ACAERN C[C@@H](C1CC1)N1CCC(=O)NC1=O 86785593 573619823 /nfs/dbraw/zinc/61/98/23/573619823.db2.gz HKIMDEHRQCSSKB-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN OC[C@H]1Cc2ccc(O)cc2N1 107456806 573619846 /nfs/dbraw/zinc/61/98/46/573619846.db2.gz BXRGXYDKFMAQCT-SSDOTTSWSA-N 0 0 165.192 0.721 10 0 ACAERN Cc1ccc(CN2CC(=O)NC2=O)o1 86785931 573619850 /nfs/dbraw/zinc/61/98/50/573619850.db2.gz AFWUTCWPNGPYQB-UHFFFAOYSA-N 0 0 194.190 0.640 10 0 ACAERN CCN(C)CN1C[C@@H](OC)CC1=O 308408018 573619863 /nfs/dbraw/zinc/61/98/63/573619863.db2.gz KNFSENTWFIIAHM-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H]1C=CC[C@H](O)O1 142875975 573619884 /nfs/dbraw/zinc/61/98/84/573619884.db2.gz RLIYJQXKHGWCGI-PHDIDXHHSA-N 0 0 114.144 0.670 10 0 ACAERN COC[S@@](=O)c1ccccc1N 83749419 573619887 /nfs/dbraw/zinc/61/98/87/573619887.db2.gz SROIAPYSMURGNK-LBPRGKRZSA-N 0 0 185.248 0.980 10 0 ACAERN O=C1CN(CCC(F)(F)F)C(=O)N1 86786669 573619903 /nfs/dbraw/zinc/61/99/03/573619903.db2.gz VGVUNQYROIYDJM-UHFFFAOYSA-N 0 0 196.128 0.491 10 0 ACAERN O=C1CCN(CCC2CC2)C(=O)N1 86787984 573619918 /nfs/dbraw/zinc/61/99/18/573619918.db2.gz OKULOEBIXLFJSG-UHFFFAOYSA-N 0 0 182.223 0.728 10 0 ACAERN CCc1c(N)nnn1-c1cnn(C)c1 86782754 573619928 /nfs/dbraw/zinc/61/99/28/573619928.db2.gz NQSLUUKQAZIVGB-UHFFFAOYSA-N 0 0 192.226 0.145 10 0 ACAERN CC1(C)OC[C@H]([C@@H]2CC(=O)N2)O1 142872992 573619932 /nfs/dbraw/zinc/61/99/32/573619932.db2.gz GKPGGGQGQVCJCP-NTSWFWBYSA-N 0 0 171.196 0.026 10 0 ACAERN CC[C@H](C)N1C[C@@H](C)C(=O)NC1=O 86784972 573619943 /nfs/dbraw/zinc/61/99/43/573619943.db2.gz 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/nfs/dbraw/zinc/62/00/16/573620016.db2.gz ZLZODWWZOTVUPS-SSDOTTSWSA-N 0 0 184.239 0.974 10 0 ACAERN C[C@@H]1CN(C(C)(C)C)C(=O)NC1=O 86784761 573620031 /nfs/dbraw/zinc/62/00/31/573620031.db2.gz YHNPKOZHNOBGTB-ZCFIWIBFSA-N 0 0 184.239 0.973 10 0 ACAERN CC[C@H](O)c1cnn(C)c1N 83747177 573620041 /nfs/dbraw/zinc/62/00/41/573620041.db2.gz ZCFJESDQQJBVKF-LURJTMIESA-N 0 0 155.201 0.446 10 0 ACAERN CCC(=O)[C@@H](C)N1CCCNC(=O)C1 83747917 573620049 /nfs/dbraw/zinc/62/00/49/573620049.db2.gz GJLUMHIBLDUKSI-MRVPVSSYSA-N 0 0 198.266 0.176 10 0 ACAERN Cn1ccc(-n2ccc(CO)n2)n1 86782689 573620054 /nfs/dbraw/zinc/62/00/54/573620054.db2.gz WBGBMPVKUVVUHB-UHFFFAOYSA-N 0 0 178.195 0.098 10 0 ACAERN O=C1CN([C@H]2CC=CCC2)C(=O)N1 86788015 573620081 /nfs/dbraw/zinc/62/00/81/573620081.db2.gz WOOLIMLLXAGKFY-ZETCQYMHSA-N 0 0 180.207 0.647 10 0 ACAERN COC(=O)[C@@H]1Oc2cccnc2O1 142823479 573620084 /nfs/dbraw/zinc/62/00/84/573620084.db2.gz XJVOVOLIPVNMEN-MRVPVSSYSA-N 0 0 181.147 0.352 10 0 ACAERN O=C1CCN(C[C@@H]2CCCO2)C(=O)N1 86784747 573620093 /nfs/dbraw/zinc/62/00/93/573620093.db2.gz DQGTVXQHOOJUHB-ZETCQYMHSA-N 0 0 198.222 0.107 10 0 ACAERN CC1(C)OCCO[C@@H]1O 142806064 573620121 /nfs/dbraw/zinc/62/01/21/573620121.db2.gz LXLARERTGPQIAW-YFKPBYRVSA-N 0 0 132.159 0.130 10 0 ACAERN CC(=O)Nc1ccnc(C=O)c1 142827643 573620156 /nfs/dbraw/zinc/62/01/56/573620156.db2.gz XGJILWNEKMZFHZ-UHFFFAOYSA-N 0 0 164.164 0.853 10 0 ACAERN O[C@@H](CC1CC1)c1nc[nH]n1 83746103 573620161 /nfs/dbraw/zinc/62/01/61/573620161.db2.gz MNQOSTSLZRGUBX-LURJTMIESA-N 0 0 153.185 0.638 10 0 ACAERN O=C1CCN(C2CCC2)C(=O)N1 86786049 573620164 /nfs/dbraw/zinc/62/01/64/573620164.db2.gz HXTNSOMGNORKOV-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN O=C1CN(Cc2ccco2)C(=O)N1 86784962 573620278 /nfs/dbraw/zinc/62/02/78/573620278.db2.gz XPSOIFIFRMFCNM-UHFFFAOYSA-N 0 0 180.163 0.331 10 0 ACAERN C[C@@H]1CN(CC2CC2)C(=O)NC1=O 86784753 573620231 /nfs/dbraw/zinc/62/02/31/573620231.db2.gz KZOFTPKKOHAPJY-ZCFIWIBFSA-N 0 0 182.223 0.584 10 0 ACAERN CC/C=C\C(=O)OCCOCCO 308407345 573620236 /nfs/dbraw/zinc/62/02/36/573620236.db2.gz KEAZDKIIOUYDCR-ARJAWSKDSA-N 0 0 188.223 0.505 10 0 ACAERN CO[C@H]1CSC=C1C(N)=O 142869627 573620239 /nfs/dbraw/zinc/62/02/39/573620239.db2.gz ZOHZJDFSNIGSSX-YFKPBYRVSA-N 0 0 159.210 0.117 10 0 ACAERN Cc1cc(CN(C)CCCO)n[nH]1 308408054 573620243 /nfs/dbraw/zinc/62/02/43/573620243.db2.gz KPPGGAQGTVYPAM-UHFFFAOYSA-N 0 0 183.255 0.532 10 0 ACAERN O=C1CN(Cc2nccs2)C(=O)N1 86787128 573620256 /nfs/dbraw/zinc/62/02/56/573620256.db2.gz AOTGPNAHLMUBOH-UHFFFAOYSA-N 0 0 197.219 0.195 10 0 ACAERN OCC1=Cc2ncccc2OC1 142818599 573620338 /nfs/dbraw/zinc/62/03/38/573620338.db2.gz NPEIYPFVJHEUQJ-UHFFFAOYSA-N 0 0 163.176 0.850 10 0 ACAERN CC1(C)OC[C@@H](O)OC1(C)C 142814712 573620349 /nfs/dbraw/zinc/62/03/49/573620349.db2.gz BTMPAWPLRZELRD-LURJTMIESA-N 0 0 160.213 0.909 10 0 ACAERN O=C1CN([C@@H]2CC=CCC2)C(=O)N1 86788013 573620354 /nfs/dbraw/zinc/62/03/54/573620354.db2.gz WOOLIMLLXAGKFY-SSDOTTSWSA-N 0 0 180.207 0.647 10 0 ACAERN C[C@@H]1C[C@@H]1N1CCC(=O)NC1=O 86786065 573620448 /nfs/dbraw/zinc/62/04/48/573620448.db2.gz AWPORNYQQILVOM-RITPCOANSA-N 0 0 168.196 0.337 10 0 ACAERN CC(C)(C)CN1CCC(=O)NC1=O 86786656 573620465 /nfs/dbraw/zinc/62/04/65/573620465.db2.gz SCRGWULOYCVUTM-UHFFFAOYSA-N 0 0 184.239 0.974 10 0 ACAERN CC[C@]1(C)CC(=O)N(CCO)N1C 257837693 573620467 /nfs/dbraw/zinc/62/04/67/573620467.db2.gz LMEQBWNOOGRJDZ-SECBINFHSA-N 0 0 186.255 0.227 10 0 ACAERN Cn1ncc([C@H](O)[C@H]2CCOC2)c1N 83747205 573620470 /nfs/dbraw/zinc/62/04/70/573620470.db2.gz SOYXWFHWFSUECV-POYBYMJQSA-N 0 0 197.238 0.072 10 0 ACAERN CCCCN1C[C@@H](C)C(=O)NC1=O 86784799 573620472 /nfs/dbraw/zinc/62/04/72/573620472.db2.gz DKRDWMVAGHONTP-SSDOTTSWSA-N 0 0 184.239 0.974 10 0 ACAERN Cc1cc(C)n(-c2n[nH]cc2N)n1 75567456 573620538 /nfs/dbraw/zinc/62/05/38/573620538.db2.gz YHSHWDKMKMQPOB-UHFFFAOYSA-N 0 0 177.211 0.794 10 0 ACAERN Nc1n[nH]cc1[C@H](O)C1CC1 83747375 573620579 /nfs/dbraw/zinc/62/05/79/573620579.db2.gz SSSXXMKBODVVFE-ZCFIWIBFSA-N 0 0 153.185 0.435 10 0 ACAERN C[C@@H]1CC[C@H](N2CC(=O)NC2=O)[C@@H]1C 86787887 573620583 /nfs/dbraw/zinc/62/05/83/573620583.db2.gz SHHCGQRYKXCUNX-PRJMDXOYSA-N 0 0 196.250 0.973 10 0 ACAERN CC(C)[C@@H](O)c1c[nH]nc1N 83747386 573620589 /nfs/dbraw/zinc/62/05/89/573620589.db2.gz NCLRAVJCAIIULC-ZCFIWIBFSA-N 0 0 155.201 0.681 10 0 ACAERN CC1(C)C(N2CC(=O)NC2=O)C1(C)C 86788096 573620591 /nfs/dbraw/zinc/62/05/91/573620591.db2.gz VVEWANHBPIHTKQ-UHFFFAOYSA-N 0 0 196.250 0.973 10 0 ACAERN Cn1ncc([C@@H](O)c2ccco2)c1N 83747292 573620598 /nfs/dbraw/zinc/62/05/98/573620598.db2.gz OQVTWKLQYWJMBT-MRVPVSSYSA-N 0 0 193.206 0.677 10 0 ACAERN C[C@H](O)c1cnc(CCCO)o1 258075370 573620609 /nfs/dbraw/zinc/62/06/09/573620609.db2.gz MDJRHWWIWIXRDA-LURJTMIESA-N 0 0 171.196 0.653 10 0 ACAERN Cc1cc(CN2CC(=O)NC2=O)no1 86786800 573620624 /nfs/dbraw/zinc/62/06/24/573620624.db2.gz GIWIDHWCMFAXIF-UHFFFAOYSA-N 0 0 195.178 0.035 10 0 ACAERN CCC[C@H](O)c1cnn(C)c1N 83747151 573620632 /nfs/dbraw/zinc/62/06/32/573620632.db2.gz QBDYOHGMGFSJON-ZETCQYMHSA-N 0 0 169.228 0.836 10 0 ACAERN CC(C)OC[C@@H](O)CNCC(F)F 147567427 573620643 /nfs/dbraw/zinc/62/06/43/573620643.db2.gz IQVZPRPTTKALEQ-ZETCQYMHSA-N 0 0 197.225 0.627 10 0 ACAERN Cc1cc(O)c(C[C@H](C)O)c(=O)[nH]1 238451678 573620958 /nfs/dbraw/zinc/62/09/58/573620958.db2.gz QVPVRAMYMMVJDD-LURJTMIESA-N 0 0 183.207 0.312 10 0 ACAERN C[C@H]1CN([C@H](C)C2CC2)C(=O)NC1=O 86785591 573620651 /nfs/dbraw/zinc/62/06/51/573620651.db2.gz DKQIJURZSNXXDN-NKWVEPMBSA-N 0 0 196.250 0.973 10 0 ACAERN CC[C@@H](N)c1nnc([C@@H](C)NC)o1 238287597 573620667 /nfs/dbraw/zinc/62/06/67/573620667.db2.gz DGEUNGYOPYOTCC-PHDIDXHHSA-N 0 0 184.243 0.760 10 0 ACAERN C[Si](C)(C)c1cc1=O 238452595 573620675 /nfs/dbraw/zinc/62/06/75/573620675.db2.gz GBLWIHYKZFZXIR-UHFFFAOYSA-N 0 0 126.231 0.468 10 0 ACAERN CC1(C)C[C@@H]1N1CCC(=O)NC1=O 86786924 573620704 /nfs/dbraw/zinc/62/07/04/573620704.db2.gz AZMHVRFYWHHNRS-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN N[C@@H](c1ccoc1)c1nc[nH]n1 83746361 573620713 /nfs/dbraw/zinc/62/07/13/573620713.db2.gz VMVHLXMMWHSJQT-LURJTMIESA-N 0 0 164.168 0.446 10 0 ACAERN O=C1CN(C[C@H]2CC=CCC2)C(=O)N1 86787252 573620725 /nfs/dbraw/zinc/62/07/25/573620725.db2.gz KPNDDENICMVTSB-QMMMGPOBSA-N 0 0 194.234 0.895 10 0 ACAERN C[C@H]1[C@@H]2CC[C@@]1(C)C(=O)NC2=O 238452845 573620770 /nfs/dbraw/zinc/62/07/70/573620770.db2.gz FMZXUODQOYGHOA-ATVXKPNKSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@H]1CN(CCC2CC2)C(=O)NC1=O 86787982 573620780 /nfs/dbraw/zinc/62/07/80/573620780.db2.gz BTQYUEKRUUSMTJ-ZETCQYMHSA-N 0 0 196.250 0.974 10 0 ACAERN CC(C)[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 107457931 573620784 /nfs/dbraw/zinc/62/07/84/573620784.db2.gz SFOVTBNFYRERAH-SFYZADRCSA-N 0 0 171.240 0.953 10 0 ACAERN C[C@H]1CN(C2CC2)C(=O)NC1=O 86785041 573620786 /nfs/dbraw/zinc/62/07/86/573620786.db2.gz LDSBNVIYWPYKPZ-YFKPBYRVSA-N 0 0 168.196 0.337 10 0 ACAERN O=C1CN(c2cccnc2)C(=O)N1 86784775 573620800 /nfs/dbraw/zinc/62/08/00/573620800.db2.gz KVDHRCFXUOPSPW-UHFFFAOYSA-N 0 0 177.163 0.138 10 0 ACAERN C[C@@H]1O[C@H](C)[C@@H](O)O[C@@H]1C 142806901 573620805 /nfs/dbraw/zinc/62/08/05/573620805.db2.gz YCSQCNUHXQXLNC-WNJXEPBRSA-N 0 0 146.186 0.517 10 0 ACAERN O=C([O-])[C@@H]1CCC[NH2+][C@H]2COC[C@H]21 107461014 573620837 /nfs/dbraw/zinc/62/08/37/573620837.db2.gz NSIAZRQIXRUVCV-CSMHCCOUSA-N 0 0 185.223 0.086 10 0 ACAERN CC[C@@H]1[C@H](C)C[NH2+]C[C@@H]1C(=O)[O-] 107457804 573620849 /nfs/dbraw/zinc/62/08/49/573620849.db2.gz ZYXGKBXZTXNAHY-PRJMDXOYSA-N 0 0 171.240 0.953 10 0 ACAERN C[C@H]1CN([C@@H](C)C2CC2)C(=O)NC1=O 86785584 573620863 /nfs/dbraw/zinc/62/08/63/573620863.db2.gz DKQIJURZSNXXDN-BQBZGAKWSA-N 0 0 196.250 0.973 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CSC[C@H]21 107461750 573620868 /nfs/dbraw/zinc/62/08/68/573620868.db2.gz FVFCAFHSYSVQQP-DSYKOEDSSA-N 0 0 187.264 0.412 10 0 ACAERN Cc1n[nH]c(-n2nccc2C)c1N 75567468 573620878 /nfs/dbraw/zinc/62/08/78/573620878.db2.gz YWANONSYKSHVJL-UHFFFAOYSA-N 0 0 177.211 0.794 10 0 ACAERN COC(=O)Cc1cc2c(o1)CCN2C 259531192 573620893 /nfs/dbraw/zinc/62/08/93/573620893.db2.gz ADCMNYZTNPXXRC-UHFFFAOYSA-N 0 0 195.218 0.987 10 0 ACAERN O=C1CCN(C2CCOCC2)C(=O)N1 86785715 573620899 /nfs/dbraw/zinc/62/08/99/573620899.db2.gz AXHLBURUPZXEKT-UHFFFAOYSA-N 0 0 198.222 0.107 10 0 ACAERN Cc1cnc2c(NN)cnnc2c1 75565323 573620910 /nfs/dbraw/zinc/62/09/10/573620910.db2.gz WFFBZXKFNQLIEK-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN OC[C@@H]1CCN[C@@H](C(F)(F)F)C1 107460208 573620922 /nfs/dbraw/zinc/62/09/22/573620922.db2.gz ZLSQDBUXEKNBBX-PHDIDXHHSA-N 0 0 183.173 0.909 10 0 ACAERN O=C1CCN(CC2CCC2)C(=O)N1 86785406 573620929 /nfs/dbraw/zinc/62/09/29/573620929.db2.gz VQEZAPYGGILYJF-UHFFFAOYSA-N 0 0 182.223 0.728 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CSC[C@@H]21 107461747 573620945 /nfs/dbraw/zinc/62/09/45/573620945.db2.gz FVFCAFHSYSVQQP-FSDSQADBSA-N 0 0 187.264 0.412 10 0 ACAERN C[C@@H]([C@H]1CCCO1)N1CC(=O)NC1=O 86785635 573620949 /nfs/dbraw/zinc/62/09/49/573620949.db2.gz NVHFDGDDSYEDNA-NKWVEPMBSA-N 0 0 198.222 0.106 10 0 ACAERN CN(N)c1cc(Cl)nc(N)n1 75564002 573620959 /nfs/dbraw/zinc/62/09/59/573620959.db2.gz RZTQQFOJNFFCGL-UHFFFAOYSA-N 0 0 173.607 0.022 10 0 ACAERN Cc1nc(C)nc(C[C@H](C)O)n1 238452472 573620962 /nfs/dbraw/zinc/62/09/62/573620962.db2.gz VLSUUJSJVHBRQM-YFKPBYRVSA-N 0 0 167.212 0.412 10 0 ACAERN CC[C@@H](C)[C@H](C)N1CC(=O)NC1=O 86786889 573620994 /nfs/dbraw/zinc/62/09/94/573620994.db2.gz PVTNHQYXPVTDJZ-RQJHMYQMSA-N 0 0 184.239 0.973 10 0 ACAERN C[C@@H]1CC[C@@H](N2CC(=O)NC2=O)[C@@H]1C 86787892 573621005 /nfs/dbraw/zinc/62/10/05/573621005.db2.gz SHHCGQRYKXCUNX-BWZBUEFSSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@@H](O)CCNC(=O)N(C)C 78782210 573621006 /nfs/dbraw/zinc/62/10/06/573621006.db2.gz DFMIGAVVJWHHAM-ZCFIWIBFSA-N 0 0 160.217 0.029 10 0 ACAERN CCc1c(N)nnn1-c1ccn(C)n1 86782768 573621024 /nfs/dbraw/zinc/62/10/24/573621024.db2.gz KQKCLROLQYHSSG-UHFFFAOYSA-N 0 0 192.226 0.145 10 0 ACAERN Cc1cc(CN2CC(=O)NC2=O)on1 86787419 573621033 /nfs/dbraw/zinc/62/10/33/573621033.db2.gz MFSYVHKOVCDQTD-UHFFFAOYSA-N 0 0 195.178 0.035 10 0 ACAERN C[C@H](C1CC1)N1CC(=O)NC1=O 86785602 573621068 /nfs/dbraw/zinc/62/10/68/573621068.db2.gz KSPSRCGGXFBUAJ-RXMQYKEDSA-N 0 0 168.196 0.337 10 0 ACAERN COC(=O)N1CC[C@@](C)(CO)C1 107458452 573621157 /nfs/dbraw/zinc/62/11/57/573621157.db2.gz ZZFGPONKCRDBHJ-MRVPVSSYSA-N 0 0 173.212 0.457 10 0 ACAERN C[C@H]1C[C@H]1N1CCC(=O)NC1=O 86786073 573621160 /nfs/dbraw/zinc/62/11/60/573621160.db2.gz AWPORNYQQILVOM-NTSWFWBYSA-N 0 0 168.196 0.337 10 0 ACAERN O=Cc1cccc2cn[nH]c(=O)c12 75564151 573621162 /nfs/dbraw/zinc/62/11/62/573621162.db2.gz ZFBNLWFXNIJTKG-UHFFFAOYSA-N 0 0 174.159 0.736 10 0 ACAERN O=C1CN(C(C2CC2)C2CC2)C(=O)N1 86787550 573621167 /nfs/dbraw/zinc/62/11/67/573621167.db2.gz LBWKCMZQBSOFHO-UHFFFAOYSA-N 0 0 194.234 0.727 10 0 ACAERN COC(=O)Cc1ncsn1 82405739 573621169 /nfs/dbraw/zinc/62/11/69/573621169.db2.gz JTUDMZSFZDUTTR-UHFFFAOYSA-N 0 0 158.182 0.254 10 0 ACAERN Cc1cc(=O)oc(C)c1CCO 238451969 573621171 /nfs/dbraw/zinc/62/11/71/573621171.db2.gz OUJRMYSKMFHVKB-UHFFFAOYSA-N 0 0 168.192 0.791 10 0 ACAERN C[C@@H]1CN([C@@H]2CC2(C)C)C(=O)NC1=O 86786914 573621192 /nfs/dbraw/zinc/62/11/92/573621192.db2.gz CPKDMOLPZUUKKW-RNFRBKRXSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@H]1CCC[C@H]1N1CC(=O)NC1=O 86786309 573621199 /nfs/dbraw/zinc/62/11/99/573621199.db2.gz ILSYORONTNXLJK-NKWVEPMBSA-N 0 0 182.223 0.727 10 0 ACAERN CC(=O)[C@H](C)CN(C)C(C)=O 238451707 573621230 /nfs/dbraw/zinc/62/12/30/573621230.db2.gz WSFOFMNYJJTHCB-ZCFIWIBFSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H](C1CC1)N1CC(=O)NC1=O 86785600 573621278 /nfs/dbraw/zinc/62/12/78/573621278.db2.gz KSPSRCGGXFBUAJ-YFKPBYRVSA-N 0 0 168.196 0.337 10 0 ACAERN O=C([O-])C[C@@H]1[C@H]2CCC[NH2+][C@H]21 211963115 573621281 /nfs/dbraw/zinc/62/12/81/573621281.db2.gz VNRGFMJKWZJMHS-ATRFCDNQSA-N 0 0 155.197 0.459 10 0 ACAERN OC[C@@H]1CNc2ccc(O)cc2C1 257837670 573621282 /nfs/dbraw/zinc/62/12/82/573621282.db2.gz LLEKKLBLESRAGW-ZETCQYMHSA-N 0 0 179.219 0.969 10 0 ACAERN Cc1c(Cl)cnc(N)c1C(N)=O 142798058 573621302 /nfs/dbraw/zinc/62/13/02/573621302.db2.gz RJBNXLADIUIAIU-UHFFFAOYSA-N 0 0 185.614 0.725 10 0 ACAERN CC(C)[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 107457934 573621336 /nfs/dbraw/zinc/62/13/36/573621336.db2.gz SFOVTBNFYRERAH-HTQZYQBOSA-N 0 0 171.240 0.953 10 0 ACAERN C[C@@H]1CN([C@H](C)C2CC2)C(=O)NC1=O 86785587 573621361 /nfs/dbraw/zinc/62/13/61/573621361.db2.gz DKQIJURZSNXXDN-RNFRBKRXSA-N 0 0 196.250 0.973 10 0 ACAERN Cc1cnc2c(c1)OC[C@H](CO)O2 142813636 573621371 /nfs/dbraw/zinc/62/13/71/573621371.db2.gz NDUGUYCHXHWLMI-ZETCQYMHSA-N 0 0 181.191 0.522 10 0 ACAERN Cc1cc(=O)oc(C)c1CO 238452032 573621377 /nfs/dbraw/zinc/62/13/77/573621377.db2.gz FOFPEOIHKAGEEV-UHFFFAOYSA-N 0 0 154.165 0.749 10 0 ACAERN CN1CCc2onc(N)c2C1 82407380 573621470 /nfs/dbraw/zinc/62/14/70/573621470.db2.gz ZILHEZHXHWPLNJ-UHFFFAOYSA-N 0 0 153.185 0.245 10 0 ACAERN CC(C)(O)Cn1cc(N)c(Cl)n1 224420568 573621386 /nfs/dbraw/zinc/62/13/86/573621386.db2.gz IUNGMCFYEUSBQT-UHFFFAOYSA-N 0 0 189.646 0.890 10 0 ACAERN CO[C@@H]1CCC[C@H]1N1CC(=O)NC1=O 86785918 573621401 /nfs/dbraw/zinc/62/14/01/573621401.db2.gz TXTUECHBVFWCBR-RNFRBKRXSA-N 0 0 198.222 0.106 10 0 ACAERN Cc1ccc2[nH]c(=NN)nnc2c1 75565329 573621405 /nfs/dbraw/zinc/62/14/05/573621405.db2.gz YJCNFTFDYGJTCS-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN CNC(=O)Cc1cc(O)ccc1O 75570464 573623390 /nfs/dbraw/zinc/62/33/90/573623390.db2.gz IOQACZOHDCURAY-UHFFFAOYSA-N 0 0 181.191 0.386 10 0 ACAERN CN[C@H](N)c1ccccn1 259530970 573624146 /nfs/dbraw/zinc/62/41/46/573624146.db2.gz SUYDJHBMPQHEFI-ZETCQYMHSA-N 0 0 137.186 0.258 10 0 ACAERN O=Cc1ncn(-c2ccc(O)cc2)n1 259533233 573624172 /nfs/dbraw/zinc/62/41/72/573624172.db2.gz BFYQBIZCXOQPPP-UHFFFAOYSA-N 0 0 189.174 0.785 10 0 ACAERN C[C@H]1CC(=O)CC[S@]1=O 238452078 573624204 /nfs/dbraw/zinc/62/42/04/573624204.db2.gz JGXLZMOBELRIHL-SSDLBLMSSA-N 0 0 146.211 0.487 10 0 ACAERN COC(=O)N1CCC(C)(CO)CC1 107461717 573624211 /nfs/dbraw/zinc/62/42/11/573624211.db2.gz NVHUFJGMMNSOOJ-UHFFFAOYSA-N 0 0 187.239 0.847 10 0 ACAERN CCO[C@H](C)C(=O)OCCC(C)=O 308408842 573624214 /nfs/dbraw/zinc/62/42/14/573624214.db2.gz KWSHJOAIRPEYKB-MRVPVSSYSA-N 0 0 188.223 0.934 10 0 ACAERN Oc1ccc2c(c1)C[C@@H](O)[C@@H](O)C2 75569839 573624225 /nfs/dbraw/zinc/62/42/25/573624225.db2.gz OBQVSLWEWFREPQ-VHSXEESVSA-N 0 0 180.203 0.213 10 0 ACAERN [NH3+][C@@H]1COc2cc(C(=O)[O-])ccc2C1 257834176 573623015 /nfs/dbraw/zinc/62/30/15/573623015.db2.gz KISSDLZHJYPDSK-QMMMGPOBSA-N 0 0 193.202 0.647 10 0 ACAERN C[C@H](CO)COC[C@H]1CO1 148117239 573623027 /nfs/dbraw/zinc/62/30/27/573623027.db2.gz UEOODQANEOVMSN-RQJHMYQMSA-N 0 0 146.186 0.030 10 0 ACAERN CC(C)[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C1 107457938 573623036 /nfs/dbraw/zinc/62/30/36/573623036.db2.gz SFOVTBNFYRERAH-JGVFFNPUSA-N 0 0 171.240 0.953 10 0 ACAERN CN[C@@H](N)c1ccccn1 259530967 573623048 /nfs/dbraw/zinc/62/30/48/573623048.db2.gz SUYDJHBMPQHEFI-SSDOTTSWSA-N 0 0 137.186 0.258 10 0 ACAERN O=C(OC[C@H]1CCOCO1)C1CC1 308408177 573623066 /nfs/dbraw/zinc/62/30/66/573623066.db2.gz MYTAPYHXRDTBTA-MRVPVSSYSA-N 0 0 186.207 0.703 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@@H](C)O)N1C 257834098 573623071 /nfs/dbraw/zinc/62/30/71/573623071.db2.gz KMGVZQXFQQFFIY-HTQZYQBOSA-N 0 0 186.255 0.225 10 0 ACAERN C[C@@H]1NC(CO)=NN1c1ccccc1 142798667 573623074 /nfs/dbraw/zinc/62/30/74/573623074.db2.gz SZSSACKNWRPFBT-MRVPVSSYSA-N 0 0 191.234 0.748 10 0 ACAERN [NH3+]CC[C@@H](C(=O)[O-])C(F)(F)F 107457661 573623131 /nfs/dbraw/zinc/62/31/31/573623131.db2.gz NRRDCIRNJFWOME-VKHMYHEASA-N 0 0 171.118 0.598 10 0 ACAERN C[C@@H]1CNC(=O)C2(CC2)C1 238451605 573623156 /nfs/dbraw/zinc/62/31/56/573623156.db2.gz HNPPYHVOJZXOPZ-LURJTMIESA-N 0 0 139.198 0.923 10 0 ACAERN C[C@H]1C(=O)N[C@H]1C(=O)OC(C)(C)C 238452850 573623164 /nfs/dbraw/zinc/62/31/64/573623164.db2.gz MKAZECDOLCOYCB-PHDIDXHHSA-N 0 0 185.223 0.463 10 0 ACAERN CC(C)NC(=O)[C@](C)(N)C(F)(F)F 86800728 573623173 /nfs/dbraw/zinc/62/31/73/573623173.db2.gz XGLSSBXDLBXCHL-LURJTMIESA-N 0 0 198.188 0.791 10 0 ACAERN CN1CCn2c1nc1cccnc12 142868839 573623178 /nfs/dbraw/zinc/62/31/78/573623178.db2.gz PHZFCJWWBKIGRS-UHFFFAOYSA-N 0 0 174.207 0.881 10 0 ACAERN COC[C@@H](C)[C@@H](C)n1cnnc1CO 308644620 573623224 /nfs/dbraw/zinc/62/32/24/573623224.db2.gz GIQBDVCQWZNYIY-HTQZYQBOSA-N 0 0 199.254 0.614 10 0 ACAERN C[C@H]1CCC[C@@H]1C(=O)CO 238451572 573623292 /nfs/dbraw/zinc/62/32/92/573623292.db2.gz UKXWVOPQUHMVFC-BQBZGAKWSA-N 0 0 142.198 0.984 10 0 ACAERN COC(=O)N1CCC[C@@](C)(CO)C1 107461715 573623301 /nfs/dbraw/zinc/62/33/01/573623301.db2.gz VLYOBAFJMLJKDM-SECBINFHSA-N 0 0 187.239 0.847 10 0 ACAERN C[NH+](C)[C@@H]1CSC[C@H]1C(=O)[O-] 82403890 573623310 /nfs/dbraw/zinc/62/33/10/573623310.db2.gz SPPDBARSQHDEIR-PHDIDXHHSA-N 0 0 175.253 0.364 10 0 ACAERN Cc1cnc2c(c1)OC[C@@H](CO)O2 142813446 573623345 /nfs/dbraw/zinc/62/33/45/573623345.db2.gz NDUGUYCHXHWLMI-SSDOTTSWSA-N 0 0 181.191 0.522 10 0 ACAERN OCc1ccc(O[C@H]2CCOC2)cn1 86792729 573623350 /nfs/dbraw/zinc/62/33/50/573623350.db2.gz GIMAHZNZZVSZJZ-JTQLQIEISA-N 0 0 195.218 0.742 10 0 ACAERN C[Si](C)(C)c1c[nH]nc1C=O 238452192 573623354 /nfs/dbraw/zinc/62/33/54/573623354.db2.gz ITBQYQUNOWWZPF-UHFFFAOYSA-N 0 0 168.272 0.767 10 0 ACAERN C[C@@H]1CO[C@@H](O)[C@@H](C)O1 142801637 573623360 /nfs/dbraw/zinc/62/33/60/573623360.db2.gz UMPPVSLTKDKLKM-HSUXUTPPSA-N 0 0 132.159 0.129 10 0 ACAERN C[C@H]1[C@@H]2CC(=O)[C@@]1(C)O2 238451919 573623441 /nfs/dbraw/zinc/62/34/41/573623441.db2.gz ACNBYBVJRHYNHZ-VPLCAKHXSA-N 0 0 126.155 0.753 10 0 ACAERN CC(C)[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 107457933 573623454 /nfs/dbraw/zinc/62/34/54/573623454.db2.gz SFOVTBNFYRERAH-YUMQZZPRSA-N 0 0 171.240 0.953 10 0 ACAERN C[Si](C)(C)c1ccc(C(N)=O)nc1 238452801 573623455 /nfs/dbraw/zinc/62/34/55/573623455.db2.gz UKTNLIRRQNUSOW-UHFFFAOYSA-N 0 0 194.310 0.726 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1CC12C[NH2+]C2 211963456 573623460 /nfs/dbraw/zinc/62/34/60/573623460.db2.gz MDBQBQJKEXXFFO-RITPCOANSA-N 0 0 155.197 0.317 10 0 ACAERN C[C@@H]1CN=C(c2ccccc2)C(=O)N1 238451444 573623461 /nfs/dbraw/zinc/62/34/61/573623461.db2.gz YIMOPNMJZOEERC-MRVPVSSYSA-N 0 0 188.230 0.994 10 0 ACAERN [NH3+][C@H]1[C@@H](C(=O)[O-])CCC1(F)F 142801235 573623518 /nfs/dbraw/zinc/62/35/18/573623518.db2.gz CIXJEPUBSBZRTA-IMJSIDKUSA-N 0 0 165.139 0.444 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@H](C)O)N1C 257834100 573623523 /nfs/dbraw/zinc/62/35/23/573623523.db2.gz KMGVZQXFQQFFIY-JGVFFNPUSA-N 0 0 186.255 0.225 10 0 ACAERN CC1=CN2C(=O)[C@H](N)[C@@H]2SC1 142866829 573623531 /nfs/dbraw/zinc/62/35/31/573623531.db2.gz KZVOLMLGLGADDW-FSPLSTOPSA-N 0 0 170.237 0.133 10 0 ACAERN CC(=O)N[C@@]1(CO)CC[C@@H]1C 238452582 573623535 /nfs/dbraw/zinc/62/35/35/573623535.db2.gz ZHVQLISWWVJBMW-POYBYMJQSA-N 0 0 157.213 0.284 10 0 ACAERN CC[C@](C)([NH3+])c1nnc2n1CCC2 86797953 573623560 /nfs/dbraw/zinc/62/35/60/573623560.db2.gz GHQAOHNOSOQROC-VIFPVBQESA-N 0 0 180.255 0.808 10 0 ACAERN CC(C)CC1([C@@H]([NH3+])C(=O)[O-])COC1 258823664 573623568 /nfs/dbraw/zinc/62/35/68/573623568.db2.gz YXDGSASWROMWMB-ZETCQYMHSA-N 0 0 187.239 0.461 10 0 ACAERN C[C@H]1CC(=O)[C@@H](CO)C1 238452183 573624093 /nfs/dbraw/zinc/62/40/93/573624093.db2.gz YXHJXULYHNRRCP-PHDIDXHHSA-N 0 0 128.171 0.594 10 0 ACAERN C[C@H](O)CCNC(=O)N(C)C 78782208 573623590 /nfs/dbraw/zinc/62/35/90/573623590.db2.gz DFMIGAVVJWHHAM-LURJTMIESA-N 0 0 160.217 0.029 10 0 ACAERN C[C@H]1C[C@H]2CCC(=O)[C@@H]1C(=O)O2 238452704 573623624 /nfs/dbraw/zinc/62/36/24/573623624.db2.gz XOFFETIFUWOWSU-SHYZEUOFSA-N 0 0 168.192 0.917 10 0 ACAERN CC1=CN2C(=O)[C@@H](N)[C@H]2SC1 142867439 573624100 /nfs/dbraw/zinc/62/41/00/573624100.db2.gz KZVOLMLGLGADDW-IYSWYEEDSA-N 0 0 170.237 0.133 10 0 ACAERN C[C@@H]1C[C@H](CO)OCO1 238452399 573623645 /nfs/dbraw/zinc/62/36/45/573623645.db2.gz ZVSXZWFDOJXAAG-PHDIDXHHSA-N 0 0 132.159 0.130 10 0 ACAERN OC1CCC2(CC1)CO2 142887484 573623655 /nfs/dbraw/zinc/62/36/55/573623655.db2.gz AFANEXYKOPKSNB-UHFFFAOYSA-N 0 0 128.171 0.690 10 0 ACAERN C[C@H]1CSc2nc(N)cc(=O)n2C1 238452119 573623717 /nfs/dbraw/zinc/62/37/17/573623717.db2.gz KZJFZRLGBBUEHI-RXMQYKEDSA-N 0 0 197.263 0.567 10 0 ACAERN Nc1ccc([C@@H]2CC[C@@H](CO)O2)cn1 142880565 573623720 /nfs/dbraw/zinc/62/37/20/573623720.db2.gz MYOWSGRMXINCEP-IUCAKERBSA-N 0 0 194.234 0.876 10 0 ACAERN COC(=O)N1CCC[C@](C)(CO)C1 107461713 573623723 /nfs/dbraw/zinc/62/37/23/573623723.db2.gz VLYOBAFJMLJKDM-VIFPVBQESA-N 0 0 187.239 0.847 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CCOC[C@H]21 107461054 573623730 /nfs/dbraw/zinc/62/37/30/573623730.db2.gz GOGNMVWCGSVBPG-GJMOJQLCSA-N 0 0 185.223 0.086 10 0 ACAERN C[C@@H]1[C@@H]2[C@H](O)C(C)(C)C(=O)[C@@H]21 238451411 573623750 /nfs/dbraw/zinc/62/37/50/573623750.db2.gz MRXICVBMYRLNJZ-UCROKIRRSA-N 0 0 154.209 0.838 10 0 ACAERN C[C@H]1CC(=O)CC[S@@]1=O 238452065 573623762 /nfs/dbraw/zinc/62/37/62/573623762.db2.gz JGXLZMOBELRIHL-CDUCUWFYSA-N 0 0 146.211 0.487 10 0 ACAERN NN=c1[nH]c2cc(O)ccc2o1 258075435 573623780 /nfs/dbraw/zinc/62/37/80/573623780.db2.gz HVSKCSNXFDVWSZ-UHFFFAOYSA-N 0 0 165.152 0.819 10 0 ACAERN CC[C@H](CCC(N)=O)C(C)=O 142887399 573623808 /nfs/dbraw/zinc/62/38/08/573623808.db2.gz IAFOZLLUCXVYNK-SSDOTTSWSA-N 0 0 157.213 0.867 10 0 ACAERN CCOC(=O)[C@@](C)(N)CF 257834116 573624115 /nfs/dbraw/zinc/62/41/15/573624115.db2.gz KMZLNFLGGCPAMM-LURJTMIESA-N 0 0 149.165 0.236 10 0 ACAERN [NH3+][C@H]1CC[C@@H](n2cc([O-])cn2)C1 82403850 573623821 /nfs/dbraw/zinc/62/38/21/573623821.db2.gz LMAGHUCYXIRCRQ-NKWVEPMBSA-N 0 0 167.212 0.641 10 0 ACAERN CCO[C@H](C)CNC(=O)[C@@H]1CCO1 308410168 573623846 /nfs/dbraw/zinc/62/38/46/573623846.db2.gz LFXZVPDQBTXKIF-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN NOC[C@@H](CO)c1ccccc1O 257834088 573623855 /nfs/dbraw/zinc/62/38/55/573623855.db2.gz KMARZLFIMZKZAH-SSDOTTSWSA-N 0 0 183.207 0.358 10 0 ACAERN OC[C@H]1CCN[C@@H](C(F)(F)F)C1 107460212 573623866 /nfs/dbraw/zinc/62/38/66/573623866.db2.gz ZLSQDBUXEKNBBX-NTSWFWBYSA-N 0 0 183.173 0.909 10 0 ACAERN C[C@]1(CCO)C[C@@H]2CCCN2O1 238452528 573623900 /nfs/dbraw/zinc/62/39/00/573623900.db2.gz LOAGGHOSJWZNTE-IUCAKERBSA-N 0 0 171.240 0.927 10 0 ACAERN C[C@@H](O)c1cnc(CCCO)o1 258075374 573623902 /nfs/dbraw/zinc/62/39/02/573623902.db2.gz MDJRHWWIWIXRDA-ZCFIWIBFSA-N 0 0 171.196 0.653 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@H](C)O)N1C 257834103 573623991 /nfs/dbraw/zinc/62/39/91/573623991.db2.gz KMGVZQXFQQFFIY-YUMQZZPRSA-N 0 0 186.255 0.225 10 0 ACAERN Cc1cnc2[nH]c(=O)[nH]c2c1 86795992 573623996 /nfs/dbraw/zinc/62/39/96/573623996.db2.gz BJPPQGXFADDEDM-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN CCCNCc1nnc(COC)o1 50615807 573623997 /nfs/dbraw/zinc/62/39/97/573623997.db2.gz FOBQHMMNCQBCAA-UHFFFAOYSA-N 0 0 185.227 0.716 10 0 ACAERN O=Cc1c2c(nn1C1CC1)CNC2 257834226 573624016 /nfs/dbraw/zinc/62/40/16/573624016.db2.gz KQMGHUXIGHIPEG-UHFFFAOYSA-N 0 0 177.207 0.634 10 0 ACAERN CO[C@@H]1CSC=C1C(N)=O 142869428 573624124 /nfs/dbraw/zinc/62/41/24/573624124.db2.gz ZOHZJDFSNIGSSX-RXMQYKEDSA-N 0 0 159.210 0.117 10 0 ACAERN COc1cccc2ccc(N)c(=O)n12 259530214 573624039 /nfs/dbraw/zinc/62/40/39/573624039.db2.gz BACZGBIVBKVUKR-UHFFFAOYSA-N 0 0 190.202 0.890 10 0 ACAERN [NH3+][C@H](/C=C/c1ccccc1O)C(=O)[O-] 257837920 573624077 /nfs/dbraw/zinc/62/40/77/573624077.db2.gz LDOXJHNMHSKEMC-HQZHTGGTSA-N 0 0 193.202 0.817 10 0 ACAERN C[C@@H]1C[C@H](COC(N)=O)CO1 238452555 573624072 /nfs/dbraw/zinc/62/40/72/573624072.db2.gz QDCUQNGLJHYNPQ-RITPCOANSA-N 0 0 159.185 0.507 10 0 ACAERN CCc1cnn(-c2cncc(N)n2)c1 402078173 573624076 /nfs/dbraw/zinc/62/40/76/573624076.db2.gz WURZTRPEBBEFBU-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Cc1c(O)cc(O)c2c1OCC2=O 75569707 573624385 /nfs/dbraw/zinc/62/43/85/573624385.db2.gz ZKCHMSIFNQQWBH-UHFFFAOYSA-N 0 0 180.159 0.981 10 0 ACAERN NNc1ccc2c(c1)OCC(=O)N2 259530926 573624255 /nfs/dbraw/zinc/62/42/55/573624255.db2.gz QFVHAQIACCDJAC-UHFFFAOYSA-N 0 0 179.179 0.303 10 0 ACAERN COC(=O)c1cc2n(n1)CCCN2C 259531167 573624278 /nfs/dbraw/zinc/62/42/78/573624278.db2.gz ACFUGZQAYCXBDK-UHFFFAOYSA-N 0 0 195.222 0.510 10 0 ACAERN C[C@H](O)Cc1ncccc1C(N)=O 238452544 573624316 /nfs/dbraw/zinc/62/43/16/573624316.db2.gz CMUJTFSKWFXECQ-LURJTMIESA-N 0 0 180.207 0.104 10 0 ACAERN CC[C@]1(C)C[C@H]1C(=O)NC[C@H](C)O 308408682 573624319 /nfs/dbraw/zinc/62/43/19/573624319.db2.gz KTFBZOKDBQBGHC-OYNCUSHFSA-N 0 0 185.267 0.920 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2COCC[C@@H]21 107461024 573624320 /nfs/dbraw/zinc/62/43/20/573624320.db2.gz DJLXQLDRNMAFDP-PRJMDXOYSA-N 0 0 185.223 0.086 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2COCC[C@H]21 107461031 573624325 /nfs/dbraw/zinc/62/43/25/573624325.db2.gz DJLXQLDRNMAFDP-RNJXMRFFSA-N 0 0 185.223 0.086 10 0 ACAERN O=C1NCCOc2nnc(Cl)cc21 259531729 573624353 /nfs/dbraw/zinc/62/43/53/573624353.db2.gz UMURGROOTWDRKA-UHFFFAOYSA-N 0 0 199.597 0.252 10 0 ACAERN CC(=O)N(C)c1cnccn1 142805729 573624369 /nfs/dbraw/zinc/62/43/69/573624369.db2.gz HBOUJIIYIORYKE-UHFFFAOYSA-N 0 0 151.169 0.459 10 0 ACAERN C[C@H]1CC[C@](O)(CO)CC1 238452518 573624379 /nfs/dbraw/zinc/62/43/79/573624379.db2.gz XAQVBIBXZCFNDI-OCAPTIKFSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@](N)(c1nc(N)no1)C(F)(F)F 86798309 573624400 /nfs/dbraw/zinc/62/44/00/573624400.db2.gz IRYKTYJILFCJNS-BYPYZUCNSA-N 0 0 196.132 0.388 10 0 ACAERN OCc1cc(C[C@@H]2CCCO2)on1 259131760 573625157 /nfs/dbraw/zinc/62/51/57/573625157.db2.gz GUUZBQQEYNRDFU-QMMMGPOBSA-N 0 0 183.207 0.888 10 0 ACAERN Cc1cccc2c(=O)n(CO)nnc12 238451859 573624498 /nfs/dbraw/zinc/62/44/98/573624498.db2.gz CRNZNEAMTMSTPX-UHFFFAOYSA-N 0 0 191.190 0.050 10 0 ACAERN C[C@@]([NH3+])(Cc1cc(N)ccn1)C(=O)[O-] 238452806 573624524 /nfs/dbraw/zinc/62/45/24/573624524.db2.gz HMNZRPGCXIIFLO-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN NN1CCN(c2ccc(F)cc2)C1=O 142840779 573624528 /nfs/dbraw/zinc/62/45/28/573624528.db2.gz WXBCEJDJNRWHLL-UHFFFAOYSA-N 0 0 195.197 0.941 10 0 ACAERN Cn1c(=O)[nH]c2cscc21 142801200 573624536 /nfs/dbraw/zinc/62/45/36/573624536.db2.gz MEGBBLURYMFIIF-UHFFFAOYSA-N 0 0 154.194 0.928 10 0 ACAERN C[C@@H]1CN=C(c2ccncn2)N1 238451505 573624539 /nfs/dbraw/zinc/62/45/39/573624539.db2.gz DBQDQIHQDFCDKY-ZCFIWIBFSA-N 0 0 162.196 0.215 10 0 ACAERN OC[C@H]1CCN[C@H](C(F)(F)F)C1 107460209 573624547 /nfs/dbraw/zinc/62/45/47/573624547.db2.gz ZLSQDBUXEKNBBX-WDSKDSINSA-N 0 0 183.173 0.909 10 0 ACAERN CC[C@H](O)COc1ccc(CO)nc1 86792763 573624548 /nfs/dbraw/zinc/62/45/48/573624548.db2.gz ZIHROFALZSDNFW-VIFPVBQESA-N 0 0 197.234 0.724 10 0 ACAERN CCCN1CCOC(=O)C1 147942735 573624556 /nfs/dbraw/zinc/62/45/56/573624556.db2.gz MMPQUXMFHWBWOV-UHFFFAOYSA-N 0 0 143.186 0.255 10 0 ACAERN C[Si](C)(C)c1c[nH]ccc1=O 238452166 573624579 /nfs/dbraw/zinc/62/45/79/573624579.db2.gz BJSSTWZDJPQVFM-UHFFFAOYSA-N 0 0 167.284 0.920 10 0 ACAERN CC1(C)[C@@H](C[NH3+])[C@H]1CC(=O)[O-] 142796278 573624618 /nfs/dbraw/zinc/62/46/18/573624618.db2.gz RGEQGOBYSKPHNM-RITPCOANSA-N 0 0 157.213 0.692 10 0 ACAERN CCO[N-]C(=O)[C@](C)([NH3+])CC 86807750 573624627 /nfs/dbraw/zinc/62/46/27/573624627.db2.gz JFLAAKOZZRSISK-SSDOTTSWSA-N 0 0 160.217 0.182 10 0 ACAERN C[C@H]1CCC[C@@H]1OC(=O)NC(N)=O 238452826 573624643 /nfs/dbraw/zinc/62/46/43/573624643.db2.gz BPCJIKDOMBNFDI-WDSKDSINSA-N 0 0 186.211 0.980 10 0 ACAERN C[C@H]1CC(=O)C[C@H](C)S1=O 238452820 573624690 /nfs/dbraw/zinc/62/46/90/573624690.db2.gz ZSQGRMNBYGHXMG-WDSKDSINSA-N 0 0 160.238 0.875 10 0 ACAERN O=C1NC[C@H](C2CCSCC2)N1 257834206 573624698 /nfs/dbraw/zinc/62/46/98/573624698.db2.gz KQCHPSRPIHALFL-SSDOTTSWSA-N 0 0 186.280 0.811 10 0 ACAERN Cc1cccc2nnc(N)nc12 211969601 573625180 /nfs/dbraw/zinc/62/51/80/573625180.db2.gz JYXYVILCRJHATF-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN CC1=CN2C(=O)[C@H](N)[C@H]2SC1 142867027 573624760 /nfs/dbraw/zinc/62/47/60/573624760.db2.gz KZVOLMLGLGADDW-CAHLUQPWSA-N 0 0 170.237 0.133 10 0 ACAERN C[C@@]12CO[C@@H](C1)C(=O)C2 238452207 573624763 /nfs/dbraw/zinc/62/47/63/573624763.db2.gz QCVFJNSVEBLUDO-BQBZGAKWSA-N 0 0 126.155 0.754 10 0 ACAERN O=C1OC2(CC2)CN1CCCO 257834130 573624781 /nfs/dbraw/zinc/62/47/81/573624781.db2.gz KNODDGHXWOYMNS-UHFFFAOYSA-N 0 0 171.196 0.354 10 0 ACAERN C[C@@]12COC(=O)[C@H]1CCC2=O 238451842 573624783 /nfs/dbraw/zinc/62/47/83/573624783.db2.gz QGUDEBYWEGLCAU-SVGQVSJJSA-N 0 0 154.165 0.529 10 0 ACAERN Cn1cnnc1[C@](C)(N)C(F)(F)F 86800313 573624786 /nfs/dbraw/zinc/62/47/86/573624786.db2.gz XJJOHAHBKQPREC-YFKPBYRVSA-N 0 0 194.160 0.551 10 0 ACAERN Cc1cnc2[nH]c(CO)nc2c1 86796108 573624837 /nfs/dbraw/zinc/62/48/37/573624837.db2.gz IPEGJDWBMYOJFE-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN CC[C@@](C)([NH3+])c1nnc2cnccn12 86797966 573624845 /nfs/dbraw/zinc/62/48/45/573624845.db2.gz LTPPVWNCAMSYNA-SECBINFHSA-N 0 0 191.238 0.708 10 0 ACAERN Cc1nccc(Cn2nccc2N)n1 124753334 573624847 /nfs/dbraw/zinc/62/48/47/573624847.db2.gz JZLRMVQDVTXNNB-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN COC(=O)CC[C@@H]1SCC[C@H]1O 259532311 573624857 /nfs/dbraw/zinc/62/48/57/573624857.db2.gz FKLXOGZYUNCMIX-RQJHMYQMSA-N 0 0 190.264 0.806 10 0 ACAERN O=C1NC[C@@H](C2CCSCC2)N1 257834208 573624874 /nfs/dbraw/zinc/62/48/74/573624874.db2.gz KQCHPSRPIHALFL-ZETCQYMHSA-N 0 0 186.280 0.811 10 0 ACAERN COC(=O)N(C)CC[C@H](C)O 130547247 573624877 /nfs/dbraw/zinc/62/48/77/573624877.db2.gz DIKXTKVXRJFCQY-LURJTMIESA-N 0 0 161.201 0.456 10 0 ACAERN OCCc1nnc2ccc(F)cn12 257834093 573624882 /nfs/dbraw/zinc/62/48/82/573624882.db2.gz KMEPOIYHUFAQDY-UHFFFAOYSA-N 0 0 181.170 0.403 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2CSC[C@H]21 107461752 573624894 /nfs/dbraw/zinc/62/48/94/573624894.db2.gz FVFCAFHSYSVQQP-VQVTYTSYSA-N 0 0 187.264 0.412 10 0 ACAERN COC(=O)N1CC[C@](C)(CO)C1 107458451 573624916 /nfs/dbraw/zinc/62/49/16/573624916.db2.gz ZZFGPONKCRDBHJ-QMMMGPOBSA-N 0 0 173.212 0.457 10 0 ACAERN O[C@@H]1CCOC[C@@]12CCOC2 82405711 573624942 /nfs/dbraw/zinc/62/49/42/573624942.db2.gz YLEGBCCZSVHCBV-HTQZYQBOSA-N 0 0 158.197 0.174 10 0 ACAERN CCO[C@@H](C)CNC(=O)[C@H]1CCO1 308410167 573624983 /nfs/dbraw/zinc/62/49/83/573624983.db2.gz LFXZVPDQBTXKIF-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN CC[C@@]1(C)C[C@@H]1C(=O)NC[C@@H](C)O 308408675 573625037 /nfs/dbraw/zinc/62/50/37/573625037.db2.gz KTFBZOKDBQBGHC-MRTMQBJTSA-N 0 0 185.267 0.920 10 0 ACAERN COC[C@@H](NN)c1cnccc1OC 308658342 573625066 /nfs/dbraw/zinc/62/50/66/573625066.db2.gz OOOYTTNCJJIUPQ-MRVPVSSYSA-N 0 0 197.238 0.241 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2COCC[C@H]21 107461027 573625119 /nfs/dbraw/zinc/62/51/19/573625119.db2.gz DJLXQLDRNMAFDP-XLPZGREQSA-N 0 0 185.223 0.086 10 0 ACAERN COC(=O)CC[C@@H]1SCC[C@@H]1O 259532300 573625131 /nfs/dbraw/zinc/62/51/31/573625131.db2.gz FKLXOGZYUNCMIX-BQBZGAKWSA-N 0 0 190.264 0.806 10 0 ACAERN NC(=O)[C@H](F)C1CCOCC1 259531050 573625145 /nfs/dbraw/zinc/62/51/45/573625145.db2.gz BDSQPJMXHLKIEQ-ZCFIWIBFSA-N 0 0 161.176 0.236 10 0 ACAERN CC[C@](C)([NH3+])c1nnc2ncccn12 86797976 573625194 /nfs/dbraw/zinc/62/51/94/573625194.db2.gz HSGONKZSBIPBJB-VIFPVBQESA-N 0 0 191.238 0.708 10 0 ACAERN Cc1nc2c(o1)CC[C@@H](O)C2 82407456 573626980 /nfs/dbraw/zinc/62/69/80/573626980.db2.gz VXYSKMSTQDCTCD-ZCFIWIBFSA-N 0 0 153.181 0.833 10 0 ACAERN Cn1c(=O)cc(N)c2ccc(O)cc21 259533471 573626993 /nfs/dbraw/zinc/62/69/93/573626993.db2.gz BHMQXMXVOZWFRW-UHFFFAOYSA-N 0 0 190.202 0.826 10 0 ACAERN Cc1nnc([C@@H]2C[C@@H](CO)CC[NH2+]2)[nH]1 107463921 573625968 /nfs/dbraw/zinc/62/59/68/573625968.db2.gz JSOIFPVJDPEJSK-YUMQZZPRSA-N 0 0 196.254 0.146 10 0 ACAERN C[C@@]([NH3+])(Cc1ccc(N)cn1)C(=O)[O-] 238454258 573625998 /nfs/dbraw/zinc/62/59/98/573625998.db2.gz MUXFSPZVHZKXKB-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN C[Si](C)(C)c1[nH]ncc1CO 238454268 573626023 /nfs/dbraw/zinc/62/60/23/573626023.db2.gz NPGPMNIQPNLEME-UHFFFAOYSA-N 0 0 170.288 0.447 10 0 ACAERN C[C@H](O)N1C(=O)C[C@H]1[Si](C)(C)C 238453522 573626059 /nfs/dbraw/zinc/62/60/59/573626059.db2.gz GUNOACUZSSYLGV-POYBYMJQSA-N 0 0 187.315 0.803 10 0 ACAERN Nc1cccc2c1C[C@H](CO)CO2 257834210 573626085 /nfs/dbraw/zinc/62/60/85/573626085.db2.gz KQDAKRAWNFTORA-SSDOTTSWSA-N 0 0 179.219 0.812 10 0 ACAERN COC(=O)[C@H](C)Oc1cnccn1 259533433 573626099 /nfs/dbraw/zinc/62/60/99/573626099.db2.gz LVMFFGSNFPSDFH-LURJTMIESA-N 0 0 182.179 0.417 10 0 ACAERN C[C@H]1CC(=O)NC1=N 238453834 573626104 /nfs/dbraw/zinc/62/61/04/573626104.db2.gz UBVKOOVDLXBBJK-VKHMYHEASA-N 0 0 112.132 0.120 10 0 ACAERN Oc1ccc2c(c1)C[C@H](O)[C@H](O)C2 75569835 573626113 /nfs/dbraw/zinc/62/61/13/573626113.db2.gz OBQVSLWEWFREPQ-ZJUUUORDSA-N 0 0 180.203 0.213 10 0 ACAERN CC[C@]1(C)C[C@@H]1C(=O)NC[C@H](C)O 308408684 573626135 /nfs/dbraw/zinc/62/61/35/573626135.db2.gz KTFBZOKDBQBGHC-QXFUBDJGSA-N 0 0 185.267 0.920 10 0 ACAERN OC[C@H]1CC[C@H](c2ncns2)NC1 107465565 573626151 /nfs/dbraw/zinc/62/61/51/573626151.db2.gz WXWYKJYUOCEFOQ-NKWVEPMBSA-N 0 0 199.279 0.571 10 0 ACAERN CC1(c2nc(N)n[nH]2)CCOCC1 259533098 573626153 /nfs/dbraw/zinc/62/61/53/573626153.db2.gz BEKHAHLWPJKYSI-UHFFFAOYSA-N 0 0 182.227 0.455 10 0 ACAERN C[C@@]([NH3+])(Cc1ccc(F)nc1)C(=O)[O-] 238453983 573626165 /nfs/dbraw/zinc/62/61/65/573626165.db2.gz DFVUOVWKWHABMR-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN CCOC(=O)[C@](C)(N)CF 257834118 573626166 /nfs/dbraw/zinc/62/61/66/573626166.db2.gz KMZLNFLGGCPAMM-ZCFIWIBFSA-N 0 0 149.165 0.236 10 0 ACAERN Cc1ccc(=O)n([C@H](C)C(N)=O)c1 96547462 573626185 /nfs/dbraw/zinc/62/61/85/573626185.db2.gz YMELVGMCPYYEJZ-SSDOTTSWSA-N 0 0 180.207 0.203 10 0 ACAERN C[C@H]1C[C@H]2ON1CCC2=O 238453895 573626196 /nfs/dbraw/zinc/62/61/96/573626196.db2.gz JWMNFUSHMRUDQM-CAHLUQPWSA-N 0 0 141.170 0.354 10 0 ACAERN CC[C@](C)([NH3+])C(=O)O[C@@H](C)COC 86798691 573626226 /nfs/dbraw/zinc/62/62/26/573626226.db2.gz DOZZVRKJRCJJNX-CBAPKCEASA-N 0 0 189.255 0.692 10 0 ACAERN Cc1n[nH]cc1[C@@H]1C[C@H](CO)CC[NH2+]1 107463711 573626238 /nfs/dbraw/zinc/62/62/38/573626238.db2.gz MBRXOYJGWNTHMP-SCZZXKLOSA-N 0 0 195.266 0.751 10 0 ACAERN NOC[C@H](CO)c1ccccc1O 257834089 573626258 /nfs/dbraw/zinc/62/62/58/573626258.db2.gz KMARZLFIMZKZAH-ZETCQYMHSA-N 0 0 183.207 0.358 10 0 ACAERN COCN1C=CSCC1=O 96540393 573626286 /nfs/dbraw/zinc/62/62/86/573626286.db2.gz SPPGBLZSUXNFGX-UHFFFAOYSA-N 0 0 159.210 0.637 10 0 ACAERN C[C@@](N)(c1nc(N)no1)C(F)(F)F 86798306 573626292 /nfs/dbraw/zinc/62/62/92/573626292.db2.gz IRYKTYJILFCJNS-SCSAIBSYSA-N 0 0 196.132 0.388 10 0 ACAERN C[C@H](O)N1C=NN2C=CS[C@H]21 238453563 573626303 /nfs/dbraw/zinc/62/63/03/573626303.db2.gz BWUXBCKGIIOFGZ-WDSKDSINSA-N 0 0 171.225 0.387 10 0 ACAERN O=Cc1n[nH]nc1-c1ccc(O)cc1 257834215 573626306 /nfs/dbraw/zinc/62/63/06/573626306.db2.gz KJRLHSMHEGAWIC-UHFFFAOYSA-N 0 0 189.174 0.990 10 0 ACAERN O[C@H]1COC[C@@H]1c1cccnc1 687963765 573626311 /nfs/dbraw/zinc/62/63/11/573626311.db2.gz BOTMTGLJFCMKRI-BDAKNGLRSA-N 0 0 165.192 0.556 10 0 ACAERN CC[C@@H](C(N)=O)n1ccccc1=O 96547442 573626351 /nfs/dbraw/zinc/62/63/51/573626351.db2.gz BSATWYFNRIIJAP-ZETCQYMHSA-N 0 0 180.207 0.285 10 0 ACAERN C[C@@]12C[C@@H](O)[C@@H](CC1=O)C2 238453878 573626381 /nfs/dbraw/zinc/62/63/81/573626381.db2.gz IVQGHLVPAJANST-SHYZEUOFSA-N 0 0 140.182 0.736 10 0 ACAERN Nc1cnc2c(c1)CS(=O)(=O)CC2 107465014 573626406 /nfs/dbraw/zinc/62/64/06/573626406.db2.gz FRXLQKZDIVIQJF-UHFFFAOYSA-N 0 0 198.247 0.135 10 0 ACAERN CC(=O)CN1C=CSCC1=O 96540396 573626475 /nfs/dbraw/zinc/62/64/75/573626475.db2.gz DDPUQYFQUPFGAE-UHFFFAOYSA-N 0 0 171.221 0.622 10 0 ACAERN CC[C@](C)([NH3+])c1nc(N)no1 86798302 573626483 /nfs/dbraw/zinc/62/64/83/573626483.db2.gz UVPYMUCGGWGNAX-LURJTMIESA-N 0 0 156.189 0.236 10 0 ACAERN CO[C@@H]1CCC[C@@H]1NCc1ncon1 308649823 573626541 /nfs/dbraw/zinc/62/65/41/573626541.db2.gz JLJVOMVMKHSITG-JGVFFNPUSA-N 0 0 197.238 0.727 10 0 ACAERN CC(=O)[C@H](C)n1ccccc1=O 96547365 573626551 /nfs/dbraw/zinc/62/65/51/573626551.db2.gz AIZKDJDDKQEYAM-ZETCQYMHSA-N 0 0 165.192 0.998 10 0 ACAERN CO[C@H]1CCC[C@@H]1NCc1ncon1 308649825 573626555 /nfs/dbraw/zinc/62/65/55/573626555.db2.gz JLJVOMVMKHSITG-YUMQZZPRSA-N 0 0 197.238 0.727 10 0 ACAERN OC[C@H]1CCN[C@@H](c2ncns2)C1 107465581 573626581 /nfs/dbraw/zinc/62/65/81/573626581.db2.gz HKEFQHPZGZPRQE-NKWVEPMBSA-N 0 0 199.279 0.571 10 0 ACAERN Cc1ccc(=O)n(CCC(N)=O)c1 96547463 573626583 /nfs/dbraw/zinc/62/65/83/573626583.db2.gz OZDHTCNMABPHJV-UHFFFAOYSA-N 0 0 180.207 0.032 10 0 ACAERN O=C(OC[C@@H]1CCOCO1)C1CC1 308408179 573626587 /nfs/dbraw/zinc/62/65/87/573626587.db2.gz MYTAPYHXRDTBTA-QMMMGPOBSA-N 0 0 186.207 0.703 10 0 ACAERN C[C@H](CC(C)(C)[NH3+])S(=O)(=O)[O-] 238453236 573627014 /nfs/dbraw/zinc/62/70/14/573627014.db2.gz LJOWWRVYMZZTBG-RXMQYKEDSA-N 0 0 181.257 0.390 10 0 ACAERN CCO[C@@H](C)C(=O)OCCC(C)=O 308408843 573626608 /nfs/dbraw/zinc/62/66/08/573626608.db2.gz KWSHJOAIRPEYKB-QMMMGPOBSA-N 0 0 188.223 0.934 10 0 ACAERN CN1CCN(N=c2nccc[nH]2)CC1 96464622 573627015 /nfs/dbraw/zinc/62/70/15/573627015.db2.gz CWSIALZPIHGZPQ-UHFFFAOYSA-N 0 0 193.254 0.051 10 0 ACAERN OC[C@@H]1CCN[C@@H](c2ncns2)C1 107465576 573627017 /nfs/dbraw/zinc/62/70/17/573627017.db2.gz HKEFQHPZGZPRQE-RNFRBKRXSA-N 0 0 199.279 0.571 10 0 ACAERN C[C@]1(c2nc(N)no2)CCCOC1 259533336 573627018 /nfs/dbraw/zinc/62/70/18/573627018.db2.gz BGYRVZMKXDUUOI-QMMMGPOBSA-N 0 0 183.211 0.720 10 0 ACAERN CC[C@@]1(C)NC(=O)N(C2CC2)C1=O 86799004 573626648 /nfs/dbraw/zinc/62/66/48/573626648.db2.gz MXNMVTLHFUNZIS-SECBINFHSA-N 0 0 182.223 0.869 10 0 ACAERN CC[C@]1(C)NC(=O)N(C2CC2)C1=O 86799005 573626656 /nfs/dbraw/zinc/62/66/56/573626656.db2.gz MXNMVTLHFUNZIS-VIFPVBQESA-N 0 0 182.223 0.869 10 0 ACAERN C[C@@]([NH3+])(Cc1ccc(O)cn1)C(=O)[O-] 238454386 573626689 /nfs/dbraw/zinc/62/66/89/573626689.db2.gz GDWNDZMLBLLYKN-SECBINFHSA-N 0 0 196.206 0.132 10 0 ACAERN CC(C)NC(=O)[C@@](C)(N)C(F)(F)F 86800730 573626717 /nfs/dbraw/zinc/62/67/17/573626717.db2.gz XGLSSBXDLBXCHL-ZCFIWIBFSA-N 0 0 198.188 0.791 10 0 ACAERN C[C@H](O)OC(=O)c1cccnc1 238453981 573626718 /nfs/dbraw/zinc/62/67/18/573626718.db2.gz CSISQSXQFNRQJW-ZCFIWIBFSA-N 0 0 167.164 0.577 10 0 ACAERN Cc1nnc([C@H]2CC[C@H](CO)C[NH2+]2)[nH]1 107463913 573626730 /nfs/dbraw/zinc/62/67/30/573626730.db2.gz MLLCDPXPJGUARN-JGVFFNPUSA-N 0 0 196.254 0.146 10 0 ACAERN C[C@H](O)Cn1nc2ccccc2n1 238453315 573626735 /nfs/dbraw/zinc/62/67/35/573626735.db2.gz AEPCUCKPBLFVIU-ZETCQYMHSA-N 0 0 177.207 0.812 10 0 ACAERN Cc1ccc(=O)n(CCCC(N)=O)c1 96547454 573626749 /nfs/dbraw/zinc/62/67/49/573626749.db2.gz KWIVGWIQNQBALO-UHFFFAOYSA-N 0 0 194.234 0.422 10 0 ACAERN C[C@@H]1[C@H](C(N)=O)CC[C@@]1(C)C(N)=O 238453483 573626784 /nfs/dbraw/zinc/62/67/84/573626784.db2.gz CNNGMMGCDRGXEC-HCVRKRLWSA-N 0 0 184.239 0.009 10 0 ACAERN Cc1n[nH]cc1[C@@H]1CC[C@@H](CO)C[NH2+]1 107463698 573626785 /nfs/dbraw/zinc/62/67/85/573626785.db2.gz YASATYRVDRGFAO-SCZZXKLOSA-N 0 0 195.266 0.751 10 0 ACAERN O=S1(=O)CCCCN1C1CC1 258072598 573626809 /nfs/dbraw/zinc/62/68/09/573626809.db2.gz UROKESWKKUPHRO-UHFFFAOYSA-N 0 0 175.253 0.574 10 0 ACAERN CNC(=O)[C@](C)(N)C(F)(F)F 86800805 573626822 /nfs/dbraw/zinc/62/68/22/573626822.db2.gz YSTDCBVTCBTPEJ-BYPYZUCNSA-N 0 0 170.134 0.012 10 0 ACAERN CC1=CC=C[C@@H]2N[C@@H](C)CC(=O)N12 238453505 573626834 /nfs/dbraw/zinc/62/68/34/573626834.db2.gz VSTVJJWHCASRIS-IONNQARKSA-N 0 0 178.235 0.997 10 0 ACAERN FC(F)(F)[C@@H]1C[N@@H+]2CCC[C@@H]2CN1 107463336 573626845 /nfs/dbraw/zinc/62/68/45/573626845.db2.gz YTWPHJHMOHDISD-RQJHMYQMSA-N 0 0 194.200 0.985 10 0 ACAERN OC[C@H]1CC[C@@H](c2ncns2)NC1 107465563 573626860 /nfs/dbraw/zinc/62/68/60/573626860.db2.gz WXWYKJYUOCEFOQ-BQBZGAKWSA-N 0 0 199.279 0.571 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccc[nH]1 82407120 573626873 /nfs/dbraw/zinc/62/68/73/573626873.db2.gz NANSPXVHZRWOEE-YFKPBYRVSA-N 0 0 154.169 0.142 10 0 ACAERN C[C@](N)(c1nc(N)n[nH]1)C(F)(F)F 86800214 573626922 /nfs/dbraw/zinc/62/69/22/573626922.db2.gz QZOVGHKPLOMDHX-BYPYZUCNSA-N 0 0 195.148 0.123 10 0 ACAERN NN[C@@H](N)c1ccc(Cl)cc1 259132121 573626933 /nfs/dbraw/zinc/62/69/33/573626933.db2.gz AXASICAIOULKII-SSDOTTSWSA-N 0 0 171.631 0.761 10 0 ACAERN CC[C@](C)(O)C(=O)CCOC 238289935 573626945 /nfs/dbraw/zinc/62/69/45/573626945.db2.gz ADPKDSCCFOBSTM-QMMMGPOBSA-N 0 0 160.213 0.753 10 0 ACAERN CCCCNC(=O)N[C@@H](C)[C@H](C)O 393543887 573626995 /nfs/dbraw/zinc/62/69/95/573626995.db2.gz ADGIIDFIIBXEAP-YUMQZZPRSA-N 0 0 188.271 0.855 10 0 ACAERN COc1nc2c(c(N(C)C)n1)CNC2 259534140 573627036 /nfs/dbraw/zinc/62/70/36/573627036.db2.gz URJUJZBRPREETL-UHFFFAOYSA-N 0 0 194.238 0.154 10 0 ACAERN C[C@H]1CC2=C(CCC(=O)N2)[C@@H](O)C1 238454490 573628042 /nfs/dbraw/zinc/62/80/42/573628042.db2.gz CQZJJARATVXBFM-RCOVLWMOSA-N 0 0 181.235 0.941 10 0 ACAERN Cc1nnc([C@@H]2CC[C@@H](CO)C[NH2+]2)[nH]1 107463914 573627764 /nfs/dbraw/zinc/62/77/64/573627764.db2.gz MLLCDPXPJGUARN-SFYZADRCSA-N 0 0 196.254 0.146 10 0 ACAERN COC(=O)[C@@H](C)n1ccccc1=O 96547312 573627769 /nfs/dbraw/zinc/62/77/69/573627769.db2.gz GLCMITCHVBCEIO-SSDOTTSWSA-N 0 0 181.191 0.582 10 0 ACAERN C[C@@]12C[C@@H](CCC1=O)OC2=O 238453300 573627784 /nfs/dbraw/zinc/62/77/84/573627784.db2.gz QJXXUQACSNJAEJ-SVGQVSJJSA-N 0 0 154.165 0.671 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2CCOCC[C@@H]21 107465475 573627795 /nfs/dbraw/zinc/62/77/95/573627795.db2.gz CUTWYYWBELMWHT-HLTSFMKQSA-N 0 0 199.250 0.476 10 0 ACAERN C[C@H](O)N1C(=O)C[C@@H]1[Si](C)(C)C 238453509 573627808 /nfs/dbraw/zinc/62/78/08/573627808.db2.gz GUNOACUZSSYLGV-XPUUQOCRSA-N 0 0 187.315 0.803 10 0 ACAERN COC(=O)CN1C=CSCC1=O 96540296 573627810 /nfs/dbraw/zinc/62/78/10/573627810.db2.gz AXJUECJYYDJMNI-UHFFFAOYSA-N 0 0 187.220 0.206 10 0 ACAERN Cc1nnc([C@H]2C[C@@H](CO)CC[NH2+]2)[nH]1 107463923 573627812 /nfs/dbraw/zinc/62/78/12/573627812.db2.gz JSOIFPVJDPEJSK-JGVFFNPUSA-N 0 0 196.254 0.146 10 0 ACAERN C[C@H]1CCc2c(C(N)=O)n[nH]c21 238454435 573627815 /nfs/dbraw/zinc/62/78/15/573627815.db2.gz NJBKSCWAJWTCEC-BYPYZUCNSA-N 0 0 165.196 0.558 10 0 ACAERN CC(=O)CNc1ncc(C)cn1 259132359 573628045 /nfs/dbraw/zinc/62/80/45/573628045.db2.gz CTVJFMWRFGHPAN-UHFFFAOYSA-N 0 0 165.196 0.786 10 0 ACAERN Cc1nnc([C@@](C)(N)C(F)(F)F)[nH]1 86800199 573627861 /nfs/dbraw/zinc/62/78/61/573627861.db2.gz GFAOTWQLIBFCHG-RXMQYKEDSA-N 0 0 194.160 0.849 10 0 ACAERN C[C@](N)(c1nc[nH]n1)C(F)(F)F 86800304 573627873 /nfs/dbraw/zinc/62/78/73/573627873.db2.gz VNNWHPFVVCTLTH-BYPYZUCNSA-N 0 0 180.133 0.541 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])[P@@](=O)([O-])O1 238453688 573627901 /nfs/dbraw/zinc/62/79/01/573627901.db2.gz UFJAHOVDWGIPJM-QWWZWVQMSA-N 0 0 151.102 0.265 10 0 ACAERN C[C@H]1CCc2[nH]nc(C(N)=O)c21 238454358 573627963 /nfs/dbraw/zinc/62/79/63/573627963.db2.gz NPXZMCDWEUAFCR-BYPYZUCNSA-N 0 0 165.196 0.558 10 0 ACAERN Cc1nnc([C@@H]2C[C@H](CO)CC[NH2+]2)[nH]1 107463918 573627977 /nfs/dbraw/zinc/62/79/77/573627977.db2.gz JSOIFPVJDPEJSK-SFYZADRCSA-N 0 0 196.254 0.146 10 0 ACAERN OC[C@@H]1CC[C@@H](c2ncns2)NC1 107465568 573627994 /nfs/dbraw/zinc/62/79/94/573627994.db2.gz WXWYKJYUOCEFOQ-RQJHMYQMSA-N 0 0 199.279 0.571 10 0 ACAERN COc1ccncc1[C@@H](O)CCCO 308650388 573627998 /nfs/dbraw/zinc/62/79/98/573627998.db2.gz JUUUFWHJIOHXMH-VIFPVBQESA-N 0 0 197.234 0.896 10 0 ACAERN CC(C)CNc1ccn(CC(N)=O)n1 308660002 573629640 /nfs/dbraw/zinc/62/96/40/573629640.db2.gz PMYXIJWVNXJTBF-UHFFFAOYSA-N 0 0 196.254 0.436 10 0 ACAERN COCCN1C=CSCC1=O 96540509 573629705 /nfs/dbraw/zinc/62/97/05/573629705.db2.gz SQNICRMDBRWDBW-UHFFFAOYSA-N 0 0 173.237 0.679 10 0 ACAERN O[C@H]1COC[C@H]1c1cccnc1 687963792 573629656 /nfs/dbraw/zinc/62/96/56/573629656.db2.gz BOTMTGLJFCMKRI-IUCAKERBSA-N 0 0 165.192 0.556 10 0 ACAERN CCOC[C@@]1(C)OC[C@@H](CO)O1 238289659 573629691 /nfs/dbraw/zinc/62/96/91/573629691.db2.gz MRGWSELWRVZDLH-SFYZADRCSA-N 0 0 176.212 0.147 10 0 ACAERN Cc1ccc(=O)n([C@@H](C)C(N)=O)c1 96547461 573629711 /nfs/dbraw/zinc/62/97/11/573629711.db2.gz YMELVGMCPYYEJZ-ZETCQYMHSA-N 0 0 180.207 0.203 10 0 ACAERN CC[C@H](C(N)=O)n1cc(C)ccc1=O 96547465 573629716 /nfs/dbraw/zinc/62/97/16/573629716.db2.gz RXNZTMOYVFUIOB-MRVPVSSYSA-N 0 0 194.234 0.593 10 0 ACAERN N[S@@](=O)CCc1cccc(F)c1 259535344 573631302 /nfs/dbraw/zinc/63/13/02/573631302.db2.gz BIOVMHNYSIIMSW-LBPRGKRZSA-N 0 0 187.239 0.991 10 0 ACAERN [NH3+][C@@H]1CC[C@@H](F)C[C@@H]1C(=O)[O-] 257834260 573631140 /nfs/dbraw/zinc/63/11/40/573631140.db2.gz KKMOVTHXMZVWPN-NGJCXOISSA-N 0 0 161.176 0.537 10 0 ACAERN C[C@H](O)n1ncc2ccccc2c1=O 238454834 573631311 /nfs/dbraw/zinc/63/13/11/573631311.db2.gz IIZIEVHHBIBTOE-ZETCQYMHSA-N 0 0 190.202 0.907 10 0 ACAERN CC(=O)N1C[C@@H](O)C[C@@H](C)C1 238454810 573631322 /nfs/dbraw/zinc/63/13/22/573631322.db2.gz PFDSJGBYZAERNZ-SVRRBLITSA-N 0 0 157.213 0.236 10 0 ACAERN CN(c1cncc(N)n1)[C@H]1CCOC1 96523304 573630581 /nfs/dbraw/zinc/63/05/81/573630581.db2.gz KTXYXOHVDSAKDC-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN Cc1nc2nc[nH+]c(NN)c2nc1C 75579683 573630582 /nfs/dbraw/zinc/63/05/82/573630582.db2.gz YECHBFAUQPTRLF-UHFFFAOYSA-N 0 0 190.210 0.322 10 0 ACAERN CCC([NH3+])(CC)c1n[nH]c(=O)[n-]1 86812210 573630619 /nfs/dbraw/zinc/63/06/19/573630619.db2.gz NDJIUEYOHMWRID-UHFFFAOYSA-N 0 0 170.216 0.072 10 0 ACAERN C[C@@H]1CO[C@]2(OCC(C)(C)[C@@H]2O)O1 238460115 573631329 /nfs/dbraw/zinc/63/13/29/573631329.db2.gz XXUWXAXNBADCMQ-BKPPORCPSA-N 0 0 188.223 0.493 10 0 ACAERN Cc1c2n(c(=O)[nH]c1=O)C[C@H](C)S2 238459537 573630726 /nfs/dbraw/zinc/63/07/26/573630726.db2.gz JNPRTZNNPOZLRZ-BYPYZUCNSA-N 0 0 198.247 0.339 10 0 ACAERN C[C@H]1Cn2c(c(F)cnc2=O)N1 238459483 573630758 /nfs/dbraw/zinc/63/07/58/573630758.db2.gz CXXDZFWIYXBNST-BYPYZUCNSA-N 0 0 169.159 0.196 10 0 ACAERN Cc1n[nH]cc1[C@@H]1C[C@@H](CO)CC[NH2+]1 107463714 573630759 /nfs/dbraw/zinc/63/07/59/573630759.db2.gz MBRXOYJGWNTHMP-WPRPVWTQSA-N 0 0 195.266 0.751 10 0 ACAERN Cc1c[n-]n2c(=O)c(C[NH3+])cnc12 259535371 573630760 /nfs/dbraw/zinc/63/07/60/573630760.db2.gz BIZVNPBGKVIZTC-UHFFFAOYSA-N 0 0 178.195 0.202 10 0 ACAERN CN1CCN(Nc2cnccn2)CC1 96464655 573630763 /nfs/dbraw/zinc/63/07/63/573630763.db2.gz JLEUBFIDYWZUDJ-UHFFFAOYSA-N 0 0 193.254 0.051 10 0 ACAERN Cc1ccc([O-])c2[n+]1C[C@H](O)CS2 238459010 573630767 /nfs/dbraw/zinc/63/07/67/573630767.db2.gz VQIDFNJYNFFRLM-ZETCQYMHSA-O 0 0 198.267 0.455 10 0 ACAERN COC(=O)c1nc(=O)cc2[nH]onc1-2 259534980 573630838 /nfs/dbraw/zinc/63/08/38/573630838.db2.gz FOPVMSCMKUXMRO-UHFFFAOYSA-N 0 0 195.134 0.110 10 0 ACAERN COC(=O)C[C@@]1(O)CCCOCC1 259533068 573630845 /nfs/dbraw/zinc/63/08/45/573630845.db2.gz BEGVJXSRDDAHBD-SECBINFHSA-N 0 0 188.223 0.481 10 0 ACAERN Cc1ccc([O-])c2[n+]1C[C@@H](O)CS2 238459041 573630875 /nfs/dbraw/zinc/63/08/75/573630875.db2.gz VQIDFNJYNFFRLM-SSDOTTSWSA-O 0 0 198.267 0.455 10 0 ACAERN C[C@H](O)C(=O)NCCc1cc[nH]c1 258825102 573630919 /nfs/dbraw/zinc/63/09/19/573630919.db2.gz NXMBAIXRRSDHLX-ZETCQYMHSA-N 0 0 182.223 0.054 10 0 ACAERN CN(CC(=O)[O-])C1=[NH+]CCCS1 75578726 573630925 /nfs/dbraw/zinc/63/09/25/573630925.db2.gz LDKIWUBIAIEDHN-UHFFFAOYSA-N 0 0 188.252 0.496 10 0 ACAERN OC[C@@H]1CC[C@H](c2ncns2)NC1 107465571 573630964 /nfs/dbraw/zinc/63/09/64/573630964.db2.gz WXWYKJYUOCEFOQ-RNFRBKRXSA-N 0 0 199.279 0.571 10 0 ACAERN Cc1c[n-]n2c(=O)cc(CC[NH3+])nc12 259535385 573630985 /nfs/dbraw/zinc/63/09/85/573630985.db2.gz BJCMDACEOWFOOL-UHFFFAOYSA-N 0 0 192.222 0.245 10 0 ACAERN CC(C)N1C(=O)CCN1CCCO 257834233 573631041 /nfs/dbraw/zinc/63/10/41/573631041.db2.gz KQOXFMNFWCCENN-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN CCC(CC)Cn1nnnc1N 130555109 573631050 /nfs/dbraw/zinc/63/10/50/573631050.db2.gz YCAATIJIMDNGAK-UHFFFAOYSA-N 0 0 169.232 0.692 10 0 ACAERN Cc1nc2ccc(O)cc2c(=O)n1C 75579599 573631055 /nfs/dbraw/zinc/63/10/55/573631055.db2.gz WIZVXZXQHCVZKA-UHFFFAOYSA-N 0 0 190.202 0.948 10 0 ACAERN CCOC(=O)[C@@H](N)c1ccon1 259616072 573631118 /nfs/dbraw/zinc/63/11/18/573631118.db2.gz FIWYKAUUBKBVOQ-LURJTMIESA-N 0 0 170.168 0.238 10 0 ACAERN CCn1c(=O)c(N)cc2ncccc21 75579192 573631120 /nfs/dbraw/zinc/63/11/20/573631120.db2.gz QKBRVQITKKDXPE-UHFFFAOYSA-N 0 0 189.218 0.999 10 0 ACAERN CCC([NH3+])(CC)C(=O)[N-]OC 86814076 573631207 /nfs/dbraw/zinc/63/12/07/573631207.db2.gz LGAXOTUJSVPZAD-UHFFFAOYSA-N 0 0 160.217 0.182 10 0 ACAERN C[C@H](O)C(=O)Oc1ccc(N)cc1F 259533564 573631235 /nfs/dbraw/zinc/63/12/35/573631235.db2.gz LXPNUPZIOHHGBQ-YFKPBYRVSA-N 0 0 199.181 0.694 10 0 ACAERN [NH3+][C@@H]1CCC[C@]2(C[C@@H]2C(=O)[O-])C1 258504729 573631240 /nfs/dbraw/zinc/63/12/40/573631240.db2.gz LAELWUKMSHQEJB-ZXFLCMHBSA-N 0 0 169.224 0.979 10 0 ACAERN CCOC(=O)Cc1n[nH]c2[nH]ccc12 259616066 573631248 /nfs/dbraw/zinc/63/12/48/573631248.db2.gz FIQYBLPZTQAFPM-UHFFFAOYSA-N 0 0 193.206 0.997 10 0 ACAERN CC(=O)N1CC(=O)C[C@@H](C)C1 238459517 573631258 /nfs/dbraw/zinc/63/12/58/573631258.db2.gz GOGMYZJSQGQSOO-ZCFIWIBFSA-N 0 0 155.197 0.444 10 0 ACAERN [NH3+][C@@H]1CC[C@H](F)C[C@H]1C(=O)[O-] 257834258 573631262 /nfs/dbraw/zinc/63/12/62/573631262.db2.gz KKMOVTHXMZVWPN-KVQBGUIXSA-N 0 0 161.176 0.537 10 0 ACAERN Cc1ccc(C)c(OCC(O)O)c1 238454732 573631290 /nfs/dbraw/zinc/63/12/90/573631290.db2.gz MIOWDJGTQMULOO-UHFFFAOYSA-N 0 0 182.219 0.993 10 0 ACAERN C/C=C/C(=O)O[C@@H](C(N)=O)C(C)C 393586107 573634160 /nfs/dbraw/zinc/63/41/60/573634160.db2.gz SQZAYBYMGAESSJ-WTSVBCDHSA-N 0 0 185.223 0.616 10 0 ACAERN O[C@@H]1COC[C@@H]1Cc1nccs1 687970896 573632930 /nfs/dbraw/zinc/63/29/30/573632930.db2.gz WARJDYDRWHFABC-NKWVEPMBSA-N 0 0 185.248 0.693 10 0 ACAERN CC(=O)N1C[C@H](C)[C@@H](O)C[C@@H]1C 238459700 573633050 /nfs/dbraw/zinc/63/30/50/573633050.db2.gz XITNQHOYXLBJPF-ZKWXMUAHSA-N 0 0 171.240 0.624 10 0 ACAERN O=Cc1c(O)cc2c(c1O)C(=O)OC2 75581536 573633086 /nfs/dbraw/zinc/63/30/86/573633086.db2.gz OSVPXWRXXKPNTP-UHFFFAOYSA-N 0 0 194.142 0.581 10 0 ACAERN CC[C@H]1COC[C@@H]1[N@H+](C)CC(=O)[O-] 687970039 573633104 /nfs/dbraw/zinc/63/31/04/573633104.db2.gz ANYNHDLTYCZVEP-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN CCOCc1nnc([C@H](C)NC)o1 50618516 573633119 /nfs/dbraw/zinc/63/31/19/573633119.db2.gz CEEAFDPMFKFIRD-LURJTMIESA-N 0 0 185.227 0.887 10 0 ACAERN COC(=O)CC[C@H]1CC1=O 259536187 573633133 /nfs/dbraw/zinc/63/31/33/573633133.db2.gz FUYIXJBTRHCWDZ-YFKPBYRVSA-N 0 0 142.154 0.529 10 0 ACAERN CCc1[nH]c2ccnc(=O)n2c1C=O 75580067 573633192 /nfs/dbraw/zinc/63/31/92/573633192.db2.gz VBUIMLJWPMACFY-UHFFFAOYSA-N 0 0 191.190 0.398 10 0 ACAERN CCc1c(C=O)[nH]c2ccnc(=O)n12 75580068 573633258 /nfs/dbraw/zinc/63/32/58/573633258.db2.gz OBERBDWFXADBLF-UHFFFAOYSA-N 0 0 191.190 0.398 10 0 ACAERN C1=NN=C2N=NC=C12 148497387 573633277 /nfs/dbraw/zinc/63/32/77/573633277.db2.gz VSMCJCWKMHUNSV-UHFFFAOYSA-N 0 0 106.088 0.734 10 0 ACAERN CNC(=O)c1cn2cccc(O)c2n1 96566671 573633298 /nfs/dbraw/zinc/63/32/98/573633298.db2.gz BFAOYJNUBFXLNK-UHFFFAOYSA-N 0 0 191.190 0.400 10 0 ACAERN C[C@H]1CCc2c(cnn2C(N)=O)C1 238454744 573633310 /nfs/dbraw/zinc/63/33/10/573633310.db2.gz CTLFNAUDRSRKGK-LURJTMIESA-N 0 0 179.223 0.935 10 0 ACAERN C/C=C\C(=O)O[C@H](C(N)=O)C(C)C 393586104 573633315 /nfs/dbraw/zinc/63/33/15/573633315.db2.gz SQZAYBYMGAESSJ-LGYSABEFSA-N 0 0 185.223 0.616 10 0 ACAERN CC(C)(C)[C@H]1CC(=O)N(CCO)N1 257834907 573633349 /nfs/dbraw/zinc/63/33/49/573633349.db2.gz KTHILTVBJGRTII-SSDOTTSWSA-N 0 0 186.255 0.130 10 0 ACAERN CCCNC(=O)Cn1nncc1C 96567292 573633392 /nfs/dbraw/zinc/63/33/92/573633392.db2.gz BDWBEWKNUBSJCJ-UHFFFAOYSA-N 0 0 182.227 0.113 10 0 ACAERN COC(=O)[C@@](N)(CF)C1CCC1 257834893 573633450 /nfs/dbraw/zinc/63/34/50/573633450.db2.gz KSLDLOVCNARJHA-MRVPVSSYSA-N 0 0 175.203 0.627 10 0 ACAERN CC(C)Cc1cn[nH]c(=O)c1N 258074517 573633481 /nfs/dbraw/zinc/63/34/81/573633481.db2.gz WEFICKITMGUZGB-UHFFFAOYSA-N 0 0 167.212 0.963 10 0 ACAERN O[C@@H]1COC[C@@H]1C1CC1 687964647 573633514 /nfs/dbraw/zinc/63/35/14/573633514.db2.gz DGSMXHAIGYAGEK-RNFRBKRXSA-N 0 0 128.171 0.404 10 0 ACAERN CC1=CNC(=O)[C@@]12C[C@@H](C)CC(=O)N2 238454518 573633519 /nfs/dbraw/zinc/63/35/19/573633519.db2.gz OPTQLCCWWKBGLV-QUBYGPBYSA-N 0 0 194.234 0.305 10 0 ACAERN C[NH2+][C@@H]1CCC[C@@H]1n1c(=O)[n-][nH]c1=O 716028459 573633523 /nfs/dbraw/zinc/63/35/23/573633523.db2.gz SUKKLDXTODWNSC-RITPCOANSA-N 0 0 198.226 0.002 10 0 ACAERN NNc1[nH+]cc(C(=O)[O-])cc1Cl 96570064 573633530 /nfs/dbraw/zinc/63/35/30/573633530.db2.gz HCNVCNFIJRKLKF-UHFFFAOYSA-N 0 0 187.586 0.719 10 0 ACAERN CC(C)(C)N1CCO[C@H](CO)C1=O 259143942 573633540 /nfs/dbraw/zinc/63/35/40/573633540.db2.gz BHLOMRVRBJBUST-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@]12C(=O)CC[C@H]1COC2=O 238459305 573633542 /nfs/dbraw/zinc/63/35/42/573633542.db2.gz WLJCJGUSJDTUEE-YLWLKBPMSA-N 0 0 154.165 0.529 10 0 ACAERN C[C@H]1[C@@H]2[C@H](O)C(C)(C)C(=O)[C@H]12 238454692 573633625 /nfs/dbraw/zinc/63/36/25/573633625.db2.gz MRXICVBMYRLNJZ-YTLHQDLWSA-N 0 0 154.209 0.838 10 0 ACAERN CC[C@@H](C)NC(=O)Cn1nncc1C 96567285 573634211 /nfs/dbraw/zinc/63/42/11/573634211.db2.gz KVKVHSLMLASYKM-SSDOTTSWSA-N 0 0 196.254 0.501 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]2COC(=O)[C@@H]21 238454611 573633652 /nfs/dbraw/zinc/63/36/52/573633652.db2.gz YJKOOROTCPVDKH-ATRFCDNQSA-N 0 0 168.192 0.775 10 0 ACAERN CCOCc1nnc([C@@H](C)NC)o1 50618515 573633655 /nfs/dbraw/zinc/63/36/55/573633655.db2.gz CEEAFDPMFKFIRD-ZCFIWIBFSA-N 0 0 185.227 0.887 10 0 ACAERN Cc1cnnn1CC(=O)NC(C)C 96567295 573633657 /nfs/dbraw/zinc/63/36/57/573633657.db2.gz OJJRBKVRIBPHON-UHFFFAOYSA-N 0 0 182.227 0.111 10 0 ACAERN COC(=O)N(C)CC[C@@H](C)O 130547455 573633660 /nfs/dbraw/zinc/63/36/60/573633660.db2.gz DIKXTKVXRJFCQY-ZCFIWIBFSA-N 0 0 161.201 0.456 10 0 ACAERN O=Cc1n[nH]c([C@H]2CCCCO2)n1 259538364 573633716 /nfs/dbraw/zinc/63/37/16/573633716.db2.gz BOEDWSWHRCKGIQ-ZCFIWIBFSA-N 0 0 181.195 0.859 10 0 ACAERN C[C@]12C(=O)CC[C@@H]1COC2=O 238460032 573633741 /nfs/dbraw/zinc/63/37/41/573633741.db2.gz WLJCJGUSJDTUEE-SVGQVSJJSA-N 0 0 154.165 0.529 10 0 ACAERN O=C1NC[C@H](C[C@@H]2CCCOC2)O1 258073396 573633759 /nfs/dbraw/zinc/63/37/59/573633759.db2.gz AZUCUQVVTMRPDC-YUMQZZPRSA-N 0 0 185.223 0.912 10 0 ACAERN Cc1coc([S@@](C)=O)n1 148428835 573633760 /nfs/dbraw/zinc/63/37/60/573633760.db2.gz ONKNTGBPBLBZFN-VIFPVBQESA-N 0 0 145.183 0.720 10 0 ACAERN C[C@]1(C(=O)CO)CCCC1=O 238454885 573633784 /nfs/dbraw/zinc/63/37/84/573633784.db2.gz DGPSSBQVVJWSKA-QMMMGPOBSA-N 0 0 156.181 0.307 10 0 ACAERN C[C@]12C(=O)[C@H](O)C[C@@H]1CC=C[C@@H]2O 238459514 573633792 /nfs/dbraw/zinc/63/37/92/573633792.db2.gz HONRVAVEXCBUTO-ODHVRURNSA-N 0 0 182.219 0.263 10 0 ACAERN Cc1ccc(N(C)C(=O)C(N)=O)o1 258825702 573633803 /nfs/dbraw/zinc/63/38/03/573633803.db2.gz USFVEMSWMFTRMD-UHFFFAOYSA-N 0 0 182.179 0.036 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(F)cn1 96554697 573633926 /nfs/dbraw/zinc/63/39/26/573633926.db2.gz CKRBICSUOGUFGL-QMMMGPOBSA-N 0 0 184.170 0.479 10 0 ACAERN CO[C@H]1Oc2cccnc2N(C)C1=O 259535798 573633934 /nfs/dbraw/zinc/63/39/34/573633934.db2.gz QQVHEJKHTCVXOK-VIFPVBQESA-N 0 0 194.190 0.409 10 0 ACAERN NC(=O)c1cn2cccc(O)c2n1 96566699 573634000 /nfs/dbraw/zinc/63/40/00/573634000.db2.gz AKFGHPXMCXDWGF-UHFFFAOYSA-N 0 0 177.163 0.139 10 0 ACAERN O[C@H]1CCN2CSC[C@H]12 82409066 573634067 /nfs/dbraw/zinc/63/40/67/573634067.db2.gz CMAPPRJSCQNCMC-RITPCOANSA-N 0 0 145.227 0.126 10 0 ACAERN COC(=O)[C@H](O)c1cc(O)ccc1O 258072761 573634085 /nfs/dbraw/zinc/63/40/85/573634085.db2.gz MJPZYWHGWWXJOA-MRVPVSSYSA-N 0 0 198.174 0.304 10 0 ACAERN C/C=C\C(=O)O[C@@H](C(N)=O)C(C)C 393586105 573634086 /nfs/dbraw/zinc/63/40/86/573634086.db2.gz SQZAYBYMGAESSJ-PULIVWKDSA-N 0 0 185.223 0.616 10 0 ACAERN O=C(NC1CCC1)N[C@H]1CCCC1=O 716038389 573634097 /nfs/dbraw/zinc/63/40/97/573634097.db2.gz SIVNQTOZXWJIRU-QMMMGPOBSA-N 0 0 196.250 0.960 10 0 ACAERN CCOn1nnc2ccc(C=O)cc21 75580080 573634129 /nfs/dbraw/zinc/63/41/29/573634129.db2.gz AZMFYLGTJSCDBU-UHFFFAOYSA-N 0 0 191.190 0.692 10 0 ACAERN Cc1nc(CC(=O)[O-])sc1C[NH3+] 259535640 573634246 /nfs/dbraw/zinc/63/42/46/573634246.db2.gz BLCCRBUVUZXHQT-UHFFFAOYSA-N 0 0 186.236 0.537 10 0 ACAERN [NH3+][C@@H]1CCC[C@]2(C1)C[C@H]2C(=O)[O-] 258504703 573634276 /nfs/dbraw/zinc/63/42/76/573634276.db2.gz LAELWUKMSHQEJB-FJXKBIBVSA-N 0 0 169.224 0.979 10 0 ACAERN O=C1NC[C@H](C[C@H]2CCCOC2)O1 258073394 573634280 /nfs/dbraw/zinc/63/42/80/573634280.db2.gz AZUCUQVVTMRPDC-SFYZADRCSA-N 0 0 185.223 0.912 10 0 ACAERN Nc1nnc2c(F)cccc2n1 211971275 573634284 /nfs/dbraw/zinc/63/42/84/573634284.db2.gz OREPQGDZSBPURN-UHFFFAOYSA-N 0 0 164.143 0.746 10 0 ACAERN COC(=O)[C@](N)(CF)C1CCC1 257834894 573634297 /nfs/dbraw/zinc/63/42/97/573634297.db2.gz KSLDLOVCNARJHA-QMMMGPOBSA-N 0 0 175.203 0.627 10 0 ACAERN CNCC(=O)c1c(O)cccc1O 258074704 573635753 /nfs/dbraw/zinc/63/57/53/573635753.db2.gz UXVIBGQSQKHPKR-UHFFFAOYSA-N 0 0 181.191 0.500 10 0 ACAERN Cc1cc(C)nc(-c2nnc(N)o2)n1 75580086 573635310 /nfs/dbraw/zinc/63/53/10/573635310.db2.gz SGAYBHYNZBAMOY-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN CC(C)=CCCNN[C@@H](C)C(N)=O 393586199 573635194 /nfs/dbraw/zinc/63/51/94/573635194.db2.gz TURWJVHCXJDZIT-QMMMGPOBSA-N 0 0 185.271 0.311 10 0 ACAERN CCOC(=O)OCC(C)(CO)CO 238292071 573635208 /nfs/dbraw/zinc/63/52/08/573635208.db2.gz APNGCWUWQXGVGM-UHFFFAOYSA-N 0 0 192.211 0.150 10 0 ACAERN O=Cc1n[nH]c([C@@H]2CCCCO2)n1 259538356 573635213 /nfs/dbraw/zinc/63/52/13/573635213.db2.gz BOEDWSWHRCKGIQ-LURJTMIESA-N 0 0 181.195 0.859 10 0 ACAERN CN(O)C[C@@H]1CCOC1 257834757 573635246 /nfs/dbraw/zinc/63/52/46/573635246.db2.gz LLCMCLMTGKDNCJ-LURJTMIESA-N 0 0 131.175 0.344 10 0 ACAERN O[C@@H]1COC[C@H]1C1CC1 687964644 573635270 /nfs/dbraw/zinc/63/52/70/573635270.db2.gz DGSMXHAIGYAGEK-NKWVEPMBSA-N 0 0 128.171 0.404 10 0 ACAERN Cc1ccc(N(C)CNN)o1 259145280 573635283 /nfs/dbraw/zinc/63/52/83/573635283.db2.gz RVGDVRFEIOMUEZ-UHFFFAOYSA-N 0 0 155.201 0.445 10 0 ACAERN [NH3+][C@@H](COc1ccc(O)cc1)C(=O)[O-] 257835002 573635299 /nfs/dbraw/zinc/63/52/99/573635299.db2.gz KLWLBJMNELVKCQ-QMMMGPOBSA-N 0 0 197.190 0.183 10 0 ACAERN O=C1NC[C@@H](C[C@@H]2CCCOC2)O1 258073392 573635302 /nfs/dbraw/zinc/63/53/02/573635302.db2.gz AZUCUQVVTMRPDC-JGVFFNPUSA-N 0 0 185.223 0.912 10 0 ACAERN C[C@H](O)c1ccccc1[C@H]([NH3+])C(=O)[O-] 259538427 573635366 /nfs/dbraw/zinc/63/53/66/573635366.db2.gz UTZRIZVOMRRORB-RCOVLWMOSA-N 0 0 195.218 0.824 10 0 ACAERN C[C@]1(C(=O)[O-])CC[NH2+]C[C@H]1F 238460528 573635389 /nfs/dbraw/zinc/63/53/89/573635389.db2.gz IBQYFZXBBRPEOM-VDTYLAMSSA-N 0 0 161.176 0.409 10 0 ACAERN C[C@]1(C(=O)[O-])C[NH2+]CCC1(F)F 238461132 573635426 /nfs/dbraw/zinc/63/54/26/573635426.db2.gz FYEKGHLWUGHNPQ-ZCFIWIBFSA-N 0 0 179.166 0.706 10 0 ACAERN CCC/C=c1/sc2n(c1=O)CCN=2 96565148 573635439 /nfs/dbraw/zinc/63/54/39/573635439.db2.gz KIZXGUOQBFDTTP-QPJJXVBHSA-N 0 0 196.275 0.124 10 0 ACAERN CCc1cnc(NCC(=O)OC)nc1 259147305 573635483 /nfs/dbraw/zinc/63/54/83/573635483.db2.gz DRXDTINJRSFIBV-UHFFFAOYSA-N 0 0 195.222 0.624 10 0 ACAERN CC(=O)[C@@H]1C(=O)N(C)C[C@@H]1C 238460273 573635489 /nfs/dbraw/zinc/63/54/89/573635489.db2.gz FUZXGBUFOLMUIH-CAHLUQPWSA-N 0 0 155.197 0.300 10 0 ACAERN [NH3+][C@@H](CC(F)(F)C(F)F)C(=O)[O-] 20518707 573635528 /nfs/dbraw/zinc/63/55/28/573635528.db2.gz JHDIZQAPVAADCM-REOHCLBHSA-N 0 0 189.108 0.689 10 0 ACAERN CC[C@H](C)NC(=O)Cn1nncc1C 96567286 573635532 /nfs/dbraw/zinc/63/55/32/573635532.db2.gz KVKVHSLMLASYKM-ZETCQYMHSA-N 0 0 196.254 0.501 10 0 ACAERN Nc1ccc(O[C@@H]2CCOC2)nc1N 86830203 573635537 /nfs/dbraw/zinc/63/55/37/573635537.db2.gz VTLJSHIIMPNKPM-ZCFIWIBFSA-N 0 0 195.222 0.414 10 0 ACAERN COC[C@@H]1CCN1C(=O)NCCF 308409742 573635633 /nfs/dbraw/zinc/63/56/33/573635633.db2.gz NXCBSJAGSIPBRS-ZETCQYMHSA-N 0 0 190.218 0.386 10 0 ACAERN COCc1nc2nc(N)ccc2[nH]1 86830782 573635588 /nfs/dbraw/zinc/63/55/88/573635588.db2.gz GYBWMTLWRKPVTM-UHFFFAOYSA-N 0 0 178.195 0.687 10 0 ACAERN CNc1ccc2[nH]c(C=O)nc2n1 86830962 573635685 /nfs/dbraw/zinc/63/56/85/573635685.db2.gz QJWJYJLHVMONAE-UHFFFAOYSA-N 0 0 176.179 0.764 10 0 ACAERN Cn1cc(O[C@@H]2CCCO2)cn1 258505738 573635688 /nfs/dbraw/zinc/63/56/88/573635688.db2.gz MJTRBDYRPNGLJZ-MRVPVSSYSA-N 0 0 168.196 0.935 10 0 ACAERN C[C@@H]1Oc2cc(N)c(N)cc2NC1=O 75581181 573635669 /nfs/dbraw/zinc/63/56/69/573635669.db2.gz SQCBPCYQQNAJKM-BYPYZUCNSA-N 0 0 193.206 0.570 10 0 ACAERN CN(C)c1ccc2[nH]c(N)nc2n1 86830470 573635743 /nfs/dbraw/zinc/63/57/43/573635743.db2.gz JSGXHMCFEGVDQE-UHFFFAOYSA-N 0 0 177.211 0.606 10 0 ACAERN COC(=O)[C@H](CO)c1cccc(O)c1 258074365 573635784 /nfs/dbraw/zinc/63/57/84/573635784.db2.gz IVDQDMIXTUDNID-SECBINFHSA-N 0 0 196.202 0.641 10 0 ACAERN CNc1ccc2[nH]c(=O)[nH]c2n1 86830895 573635790 /nfs/dbraw/zinc/63/57/90/573635790.db2.gz XZXJJXKCVYWSSZ-UHFFFAOYSA-N 0 0 164.168 0.293 10 0 ACAERN CC[C@@H](C[NH2+][C@H](CC)C(=O)[O-])OC 393544107 573635797 /nfs/dbraw/zinc/63/57/97/573635797.db2.gz CCDLHHHGSAHZLA-JGVFFNPUSA-N 0 0 189.255 0.864 10 0 ACAERN Nc1ccc([C@H]2CCCOC2)nn1 259536245 573635806 /nfs/dbraw/zinc/63/58/06/573635806.db2.gz UPLBIEYWGPVRQO-ZETCQYMHSA-N 0 0 179.223 0.953 10 0 ACAERN CO[C@H]1CCC[C@@H]1[NH2+]C1(C(=O)[O-])CC1 308652544 573639705 /nfs/dbraw/zinc/63/97/05/573639705.db2.gz LFQCKHHLSSRHHS-YUMQZZPRSA-N 0 0 199.250 0.761 10 0 ACAERN CCOc1ccc2nc(CO)[nH]c2n1 86830527 573637163 /nfs/dbraw/zinc/63/71/63/573637163.db2.gz RRDQLPZMNCJAAO-UHFFFAOYSA-N 0 0 193.206 0.849 10 0 ACAERN COC[C@H](C)[C@@H](C)Nc1nnnn1C 308652103 573637167 /nfs/dbraw/zinc/63/71/67/573637167.db2.gz KVBNJMIKONWNHE-NKWVEPMBSA-N 0 0 199.258 0.293 10 0 ACAERN COC(=O)CC[C@@H]1CC1=O 259536183 573637171 /nfs/dbraw/zinc/63/71/71/573637171.db2.gz FUYIXJBTRHCWDZ-RXMQYKEDSA-N 0 0 142.154 0.529 10 0 ACAERN Nc1ccc([C@@H]2CCCOC2)nn1 259536239 573636704 /nfs/dbraw/zinc/63/67/04/573636704.db2.gz UPLBIEYWGPVRQO-SSDOTTSWSA-N 0 0 179.223 0.953 10 0 ACAERN COCO[C@@H]1CCCO[C@@H]1CCO 393544283 573636734 /nfs/dbraw/zinc/63/67/34/573636734.db2.gz DYHJKTJCDZQIGY-RKDXNWHRSA-N 0 0 190.239 0.537 10 0 ACAERN C[NH2+][C@H]1CCC[C@@H]1n1c(=O)[n-][nH]c1=O 716028466 573636802 /nfs/dbraw/zinc/63/68/02/573636802.db2.gz SUKKLDXTODWNSC-WDSKDSINSA-N 0 0 198.226 0.002 10 0 ACAERN Cc1nccn1-c1ccc(N)c(N)n1 86830111 573636803 /nfs/dbraw/zinc/63/68/03/573636803.db2.gz IBQOKGOOZURRBM-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN [NH3+][C@H]1CC=C[C@@H](C(=O)[O-])C1 212036418 573636825 /nfs/dbraw/zinc/63/68/25/573636825.db2.gz PUEMXLJRFULOAY-RITPCOANSA-N 0 0 141.170 0.365 10 0 ACAERN CCOc1ccc2nc(N)[nH]c2n1 86830447 573636839 /nfs/dbraw/zinc/63/68/39/573636839.db2.gz SGEKPLKEOGNRFO-UHFFFAOYSA-N 0 0 178.195 0.939 10 0 ACAERN Cn1cc(CC(=O)OC2CC2)cn1 308409748 573636840 /nfs/dbraw/zinc/63/68/40/573636840.db2.gz NXECORQABRHPCP-UHFFFAOYSA-N 0 0 180.207 0.668 10 0 ACAERN CNc1ccc2[nH]cnc2n1 86830924 573636845 /nfs/dbraw/zinc/63/68/45/573636845.db2.gz XAFQLJYGEIRURC-UHFFFAOYSA-N 0 0 148.169 1.000 10 0 ACAERN OCCc1cn2cc(O)ccc2n1 259538409 573636848 /nfs/dbraw/zinc/63/68/48/573636848.db2.gz BOYHAFGHMXWYAS-UHFFFAOYSA-N 0 0 178.191 0.575 10 0 ACAERN O=C(NC1CCC1)N[C@@H]1CCCC1=O 716038386 573636873 /nfs/dbraw/zinc/63/68/73/573636873.db2.gz SIVNQTOZXWJIRU-MRVPVSSYSA-N 0 0 196.250 0.960 10 0 ACAERN CN(O)C[C@H]1CCOC1 257834759 573636874 /nfs/dbraw/zinc/63/68/74/573636874.db2.gz LLCMCLMTGKDNCJ-ZCFIWIBFSA-N 0 0 131.175 0.344 10 0 ACAERN Cc1nc(N)c2[nH]c(N(C)C)nc2n1 75580787 573636880 /nfs/dbraw/zinc/63/68/80/573636880.db2.gz KENMPZWKUPDSAT-UHFFFAOYSA-N 0 0 192.226 0.310 10 0 ACAERN N[C@@H](F)C1=CCOCC1 257834824 573636885 /nfs/dbraw/zinc/63/68/85/573636885.db2.gz LOPOQIKYWVIMKB-ZCFIWIBFSA-N 0 0 131.150 0.587 10 0 ACAERN COCc1ccn(-c2ccncn2)n1 86829501 573636890 /nfs/dbraw/zinc/63/68/90/573636890.db2.gz UUPSLPMQGQOMQT-UHFFFAOYSA-N 0 0 190.206 0.809 10 0 ACAERN Cn1cc(O[C@H]2CCCO2)cn1 258505744 573636893 /nfs/dbraw/zinc/63/68/93/573636893.db2.gz MJTRBDYRPNGLJZ-QMMMGPOBSA-N 0 0 168.196 0.935 10 0 ACAERN C[C@@H](O)[C@H](N)c1nnc(C2CCC2)o1 238461223 573637108 /nfs/dbraw/zinc/63/71/08/573637108.db2.gz QIGMJYNAXMIYGL-VDTYLAMSSA-N 0 0 197.238 0.718 10 0 ACAERN NC1(C(=O)c2ccccn2)CC1 259148236 573636923 /nfs/dbraw/zinc/63/69/23/573636923.db2.gz NTOKAPLEJNVTFE-UHFFFAOYSA-N 0 0 162.192 0.756 10 0 ACAERN CNC(=O)CNc1ccncc1Cl 86831189 573636987 /nfs/dbraw/zinc/63/69/87/573636987.db2.gz UJIFBWYQHRDPLN-UHFFFAOYSA-N 0 0 199.641 0.893 10 0 ACAERN Cc1cc(N)nn1-c1ccncn1 86829463 573637050 /nfs/dbraw/zinc/63/70/50/573637050.db2.gz OGDDXFBGACSXDZ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cn1c2c(cc(N)c1=O)CSC2 257834906 573637065 /nfs/dbraw/zinc/63/70/65/573637065.db2.gz KTGOCEBSYAKAQS-UHFFFAOYSA-N 0 0 182.248 0.714 10 0 ACAERN C[C@]1(C(=O)[O-])CCC[C@H]1C[NH3+] 238460295 573637068 /nfs/dbraw/zinc/63/70/68/573637068.db2.gz DRFPSGBNXSFCNZ-XPUUQOCRSA-N 0 0 157.213 0.836 10 0 ACAERN C[C@@H](O)c1ccccc1[C@H]([NH3+])C(=O)[O-] 259538423 573637076 /nfs/dbraw/zinc/63/70/76/573637076.db2.gz UTZRIZVOMRRORB-MUWHJKNJSA-N 0 0 195.218 0.824 10 0 ACAERN O[C@@H]1CCN2CSC[C@H]12 82409065 573637087 /nfs/dbraw/zinc/63/70/87/573637087.db2.gz CMAPPRJSCQNCMC-PHDIDXHHSA-N 0 0 145.227 0.126 10 0 ACAERN Cc1cccnc1[C@@H]1COCC(=O)N1 238461225 573637097 /nfs/dbraw/zinc/63/70/97/573637097.db2.gz RWAKBYTUXJHFOT-QMMMGPOBSA-N 0 0 192.218 0.578 10 0 ACAERN C[C@@H]1[C@H](O)CCCC12OCCO2 238461581 573639949 /nfs/dbraw/zinc/63/99/49/573639949.db2.gz NAPAUJLPNDZSCF-HTQZYQBOSA-N 0 0 172.224 0.910 10 0 ACAERN C[C@H]1C[N@H+](C)C[C@@H]1CC(=O)[O-] 238461378 573639967 /nfs/dbraw/zinc/63/99/67/573639967.db2.gz PKKVWBZWRUVRTR-BQBZGAKWSA-N 0 0 157.213 0.659 10 0 ACAERN C[C@H]1[C@H](CCO)SCN1C 238461682 573639984 /nfs/dbraw/zinc/63/99/84/573639984.db2.gz FJCPZIHSSRXXHN-BQBZGAKWSA-N 0 0 161.270 0.762 10 0 ACAERN Cc1ccc(S(=O)(=O)CN)cc1C 259149723 573644433 /nfs/dbraw/zinc/64/44/33/573644433.db2.gz FOGYLDGBQXXISR-UHFFFAOYSA-N 0 0 199.275 0.993 10 0 ACAERN Nc1ccc(O[C@H]2CCOC2)nc1N 86830204 573639346 /nfs/dbraw/zinc/63/93/46/573639346.db2.gz VTLJSHIIMPNKPM-LURJTMIESA-N 0 0 195.222 0.414 10 0 ACAERN CC(C)(O)c1nc2nc(N)ccc2[nH]1 86830783 573639402 /nfs/dbraw/zinc/63/94/02/573639402.db2.gz GHIZKTPGEFTWNN-UHFFFAOYSA-N 0 0 192.222 0.768 10 0 ACAERN CC(=O)c1nc2nc(N)ccc2[nH]1 86830959 573639465 /nfs/dbraw/zinc/63/94/65/573639465.db2.gz USNFMRNZXZKCSV-UHFFFAOYSA-N 0 0 176.179 0.743 10 0 ACAERN Cc1nn([C@@H]2CCC[C@@H]2O)cc1N 224478955 573639480 /nfs/dbraw/zinc/63/94/80/573639480.db2.gz ZCFZGLFRWMGVCZ-BDAKNGLRSA-N 0 0 181.239 0.860 10 0 ACAERN CCCOCCN1CC(O)C1 233232445 573639501 /nfs/dbraw/zinc/63/95/01/573639501.db2.gz FUCZOXKGQAVYIN-UHFFFAOYSA-N 0 0 159.229 0.090 10 0 ACAERN C[C@H]1CC(C)(C)NC(=O)C1=O 238461418 573639514 /nfs/dbraw/zinc/63/95/14/573639514.db2.gz MAPXZVZXTVFUBS-YFKPBYRVSA-N 0 0 155.197 0.490 10 0 ACAERN Cc1cccnc1[C@H]1CNC(=O)C1 238462089 573639554 /nfs/dbraw/zinc/63/95/54/573639554.db2.gz ZTQRRWZZEGMJSF-MRVPVSSYSA-N 0 0 176.219 0.994 10 0 ACAERN C[C@H](c1cccc(N)c1)[C@H]([NH3+])C(=O)[O-] 75596534 573640049 /nfs/dbraw/zinc/64/00/49/573640049.db2.gz DMFWXLMVECWFNV-MUWHJKNJSA-N 0 0 194.234 0.784 10 0 ACAERN CN(C)Cc1nc2nc(N)ccc2[nH]1 86830835 573639587 /nfs/dbraw/zinc/63/95/87/573639587.db2.gz RTDWROINLQVGIL-UHFFFAOYSA-N 0 0 191.238 0.553 10 0 ACAERN Cc1ccnn1-c1ccncn1 86829410 573639615 /nfs/dbraw/zinc/63/96/15/573639615.db2.gz KTTWSRWVGNBSOZ-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CCOC(=O)C[C@H]1[C@@H](O)CC[N@@H+]1C 259617052 573639620 /nfs/dbraw/zinc/63/96/20/573639620.db2.gz NDYQPHNQNMSFJO-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CN1C(=O)CNc2cc(CO)ccc21 259145864 573639637 /nfs/dbraw/zinc/63/96/37/573639637.db2.gz HOHTWNYJEOWJMW-UHFFFAOYSA-N 0 0 192.218 0.567 10 0 ACAERN Nc1nn(CCO)c2c1CCSC2 257838125 573639656 /nfs/dbraw/zinc/63/96/56/573639656.db2.gz JBECZNCGUUYBES-UHFFFAOYSA-N 0 0 199.279 0.247 10 0 ACAERN C[C@H]1C2=C(CC[C@H]1O)COC2=O 238461559 573639669 /nfs/dbraw/zinc/63/96/69/573639669.db2.gz PCLYKZXSSBCCKY-IYSWYEEDSA-N 0 0 168.192 0.631 10 0 ACAERN COc1ccc2c(n1)OCCN2 96653030 573639670 /nfs/dbraw/zinc/63/96/70/573639670.db2.gz SCGBJOGQVFEKMI-UHFFFAOYSA-N 0 0 166.180 0.895 10 0 ACAERN Cc1cc(C=O)c(C=O)nn1 238461433 573640058 /nfs/dbraw/zinc/64/00/58/573640058.db2.gz VXUZMQZUEDGICM-UHFFFAOYSA-N 0 0 150.137 0.410 10 0 ACAERN C[C@]1(O)C[C@@H](c2ccccc2)NC1=O 238461489 573639675 /nfs/dbraw/zinc/63/96/75/573639675.db2.gz RSEICQBGGIIYSS-ONGXEEELSA-N 0 0 191.230 0.999 10 0 ACAERN CCn1[nH]nc2cc(C(C)=O)nc1-2 75589660 573639766 /nfs/dbraw/zinc/63/97/66/573639766.db2.gz WWWPFFUUVYPKFG-UHFFFAOYSA-N 0 0 178.195 0.982 10 0 ACAERN COCCc1nc2nc(N)ccc2[nH]1 86830845 573639767 /nfs/dbraw/zinc/63/97/67/573639767.db2.gz KBNYMYJQHGMZCT-UHFFFAOYSA-N 0 0 192.222 0.729 10 0 ACAERN NC(=O)/C=C/c1ccc(N)cc1 96751399 573639775 /nfs/dbraw/zinc/63/97/75/573639775.db2.gz KUANXHFSYXKVOB-ZZXKWVIFSA-N 0 0 162.192 0.767 10 0 ACAERN CO/C=C\CO 80881902 573639782 /nfs/dbraw/zinc/63/97/82/573639782.db2.gz DVVZSEJRZIFWCI-RQOWECAXSA-N 0 0 88.106 0.139 10 0 ACAERN C/C=C/CN1CCO[C@H](CO)C1 86831804 573639800 /nfs/dbraw/zinc/63/98/00/573639800.db2.gz SAQDXIYFZSQDLB-HPOULIHZSA-N 0 0 171.240 0.256 10 0 ACAERN CNc1ccc2[nH]c(N)nc2n1 86830740 573639816 /nfs/dbraw/zinc/63/98/16/573639816.db2.gz NVLFIHTXPGEEGT-UHFFFAOYSA-N 0 0 163.184 0.582 10 0 ACAERN N[S@](=O)CC1CCSCC1 259538660 573640082 /nfs/dbraw/zinc/64/00/82/573640082.db2.gz BQDSXTCZGLCFTQ-SNVBAGLBSA-N 0 0 179.310 0.752 10 0 ACAERN Cc1cn2cc(C=O)nc2[nH]1 82408667 573642801 /nfs/dbraw/zinc/64/28/01/573642801.db2.gz JUTBBULTGDWRIO-UHFFFAOYSA-N 0 0 149.153 0.783 10 0 ACAERN CC(C)[C@@H](CO)Nc1cncc(N)n1 86831372 573641000 /nfs/dbraw/zinc/64/10/00/573641000.db2.gz MQTUTNZWVFINJZ-SSDOTTSWSA-N 0 0 196.254 0.488 10 0 ACAERN C[C@]1(O)C[C@H](c2ccccc2)NC1=O 238461740 573641006 /nfs/dbraw/zinc/64/10/06/573641006.db2.gz RSEICQBGGIIYSS-KOLCDFICSA-N 0 0 191.230 0.999 10 0 ACAERN COCCCC[C@H](O)C(OC)OC 393545541 573641102 /nfs/dbraw/zinc/64/11/02/573641102.db2.gz IFWDUBPNMGUUPG-QMMMGPOBSA-N 0 0 192.255 0.783 10 0 ACAERN CCC(OC)(OC)N(C)C 140994051 573641117 /nfs/dbraw/zinc/64/11/17/573641117.db2.gz LPNPCLQUEFACPP-UHFFFAOYSA-N 0 0 147.218 0.905 10 0 ACAERN Cc1nc(N)nc2c1OC(=O)[C@H](C)N2 75595733 573641131 /nfs/dbraw/zinc/64/11/31/573641131.db2.gz OLQYMTLMWWDLIB-BYPYZUCNSA-N 0 0 194.194 0.087 10 0 ACAERN C[C@H]1CCc2[nH]c(=O)cnc2C1 238461828 573641133 /nfs/dbraw/zinc/64/11/33/573641133.db2.gz QJAXIJLDELOPMW-LURJTMIESA-N 0 0 164.208 0.895 10 0 ACAERN C[C@@H]1C(=S)C(C(N)=S)C[N@H+]1C 238461578 573641152 /nfs/dbraw/zinc/64/11/52/573641152.db2.gz IKUCQNFVJQBVQQ-SCSAIBSYSA-N 0 0 188.321 0.790 10 0 ACAERN CCn1ncnc1[C@@H](NC)C(F)F 393545532 573641231 /nfs/dbraw/zinc/64/12/31/573641231.db2.gz DSVGQIINSSNZEL-YFKPBYRVSA-N 0 0 190.197 0.824 10 0 ACAERN COC[C@@H](C)[C@@H](C)Nc1nnnn1C 308652104 573641241 /nfs/dbraw/zinc/64/12/41/573641241.db2.gz KVBNJMIKONWNHE-RNFRBKRXSA-N 0 0 199.258 0.293 10 0 ACAERN CC(C)(C)N1CC[C@@H](O)C1=O 259536784 573641261 /nfs/dbraw/zinc/64/12/61/573641261.db2.gz WIZXCGDULNFTIW-ZCFIWIBFSA-N 0 0 157.213 0.378 10 0 ACAERN COC[C@H](C)[C@H](C)Nc1nnnn1C 308652102 573641269 /nfs/dbraw/zinc/64/12/69/573641269.db2.gz KVBNJMIKONWNHE-BQBZGAKWSA-N 0 0 199.258 0.293 10 0 ACAERN CNC(=O)NC1CSCSC1 224471320 573641301 /nfs/dbraw/zinc/64/13/01/573641301.db2.gz MBEXUPXUXXFYCF-UHFFFAOYSA-N 0 0 192.309 0.722 10 0 ACAERN C[C@H](c1cccc(N)c1)[C@@H]([NH3+])C(=O)[O-] 75596539 573641323 /nfs/dbraw/zinc/64/13/23/573641323.db2.gz DMFWXLMVECWFNV-HZGVNTEJSA-N 0 0 194.234 0.784 10 0 ACAERN NC(=O)c1sccc1C=O 224462799 573641339 /nfs/dbraw/zinc/64/13/39/573641339.db2.gz YTSDHINCVBDAFT-UHFFFAOYSA-N 0 0 155.178 0.660 10 0 ACAERN CC(=O)c1c(N)nc(N(C)C)n1C 75586185 573641430 /nfs/dbraw/zinc/64/14/30/573641430.db2.gz XJAOIPQTTNZVTD-UHFFFAOYSA-N 0 0 182.227 0.271 10 0 ACAERN O=C1CCCN[C@@]12CCSC2 257844996 573641460 /nfs/dbraw/zinc/64/14/60/573641460.db2.gz CUYRFAYIWFYLEA-MRVPVSSYSA-N 0 0 171.265 0.815 10 0 ACAERN O=C([O-])CC1([NH+]2CCNCC2)CCC1 257845065 573641501 /nfs/dbraw/zinc/64/15/01/573641501.db2.gz CWHAYVSUTQQEDN-UHFFFAOYSA-N 0 0 198.266 0.289 10 0 ACAERN CCOC(=O)/C=C(/C)[C@@H](O)C(C)=O 215557883 573641530 /nfs/dbraw/zinc/64/15/30/573641530.db2.gz FPSYOBUSIWFQAR-SSJHQANKSA-N 0 0 186.207 0.446 10 0 ACAERN CC(=O)c1cnoc1CCCO 257845133 573641539 /nfs/dbraw/zinc/64/15/39/573641539.db2.gz AABHHRMZWVOZNO-UHFFFAOYSA-N 0 0 169.180 0.802 10 0 ACAERN CC(C)c1n[nH]c2c1[C@]([NH3+])(CO)CC2 107430643 573641564 /nfs/dbraw/zinc/64/15/64/573641564.db2.gz IFIMBQAAVLQNKN-SNVBAGLBSA-N 0 0 195.266 0.626 10 0 ACAERN Cc1nc(N)nc2c1OC(=O)[C@@H](C)N2 75595731 573641592 /nfs/dbraw/zinc/64/15/92/573641592.db2.gz OLQYMTLMWWDLIB-SCSAIBSYSA-N 0 0 194.194 0.087 10 0 ACAERN C[C@H]1c2c(nc(=O)n(C)c2N)O[C@@H]1C 75597921 573641625 /nfs/dbraw/zinc/64/16/25/573641625.db2.gz GGUYHWGXCSUQDD-RFZPGFLSSA-N 0 0 195.222 0.247 10 0 ACAERN CC(C)[NH2+]Cc1ncc(C(=O)[O-])n1C 257845660 573641630 /nfs/dbraw/zinc/64/16/30/573641630.db2.gz AERSGPOYZKFPFP-UHFFFAOYSA-N 0 0 197.238 0.616 10 0 ACAERN C[C@]1(O)C[C@@H]2C[C@@H]2CC1=O 238461659 573641656 /nfs/dbraw/zinc/64/16/56/573641656.db2.gz JFCQWTMJITWEKX-CHKWXVPMSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@H](c1ccc(N)cc1)[C@H]([NH3+])C(=O)[O-] 75596525 573641664 /nfs/dbraw/zinc/64/16/64/573641664.db2.gz GDONYMSSHOXKOE-MUWHJKNJSA-N 0 0 194.234 0.784 10 0 ACAERN C[C@H]1CC(C)(C)NC(=O)C1=N 238461403 573641680 /nfs/dbraw/zinc/64/16/80/573641680.db2.gz YXPCHAQSIMTWQI-YFKPBYRVSA-N 0 0 154.213 0.941 10 0 ACAERN C[N@@H+]1CC[C@H](c2cc(N)on2)C1 259538745 573641682 /nfs/dbraw/zinc/64/16/82/573641682.db2.gz BQSJQQCEISSVTA-LURJTMIESA-N 0 0 167.212 0.676 10 0 ACAERN C[C@H](OCCO)c1cc[nH]n1 238461446 573641705 /nfs/dbraw/zinc/64/17/05/573641705.db2.gz BFIWAYHDBGFVRT-LURJTMIESA-N 0 0 156.185 0.480 10 0 ACAERN CC(C)(C)N1CC[C@H](O)C1=O 259536782 573641720 /nfs/dbraw/zinc/64/17/20/573641720.db2.gz WIZXCGDULNFTIW-LURJTMIESA-N 0 0 157.213 0.378 10 0 ACAERN CN(CC[C@H](O)CO)c1ccccc1 308651600 573641780 /nfs/dbraw/zinc/64/17/80/573641780.db2.gz KNKAKMUEYDYRLH-NSHDSACASA-N 0 0 195.262 0.866 10 0 ACAERN COc1c(Cl)c(C=O)nn1C 84239132 573641798 /nfs/dbraw/zinc/64/17/98/573641798.db2.gz HBOCAHYWPUHFHX-UHFFFAOYSA-N 0 0 174.587 0.895 10 0 ACAERN CC[C@H](NC(=O)OC(C)C)C(N)=O 393586499 573641827 /nfs/dbraw/zinc/64/18/27/573641827.db2.gz FFABTTYDYOGIAH-LURJTMIESA-N 0 0 188.227 0.385 10 0 ACAERN CO[C@@H]1CCC[C@@H]1[NH2+]C1(C(=O)[O-])CC1 308652540 573641838 /nfs/dbraw/zinc/64/18/38/573641838.db2.gz LFQCKHHLSSRHHS-JGVFFNPUSA-N 0 0 199.250 0.761 10 0 ACAERN CC(C)(C)N/C=C/S(C)(=O)=O 224467135 573641859 /nfs/dbraw/zinc/64/18/59/573641859.db2.gz WZTDOGAHDGXWSG-AATRIKPKSA-N 0 0 177.269 0.890 10 0 ACAERN COC(=O)c1coc(CNC2CC2)n1 35744364 573641900 /nfs/dbraw/zinc/64/19/00/573641900.db2.gz BEMMOJWUJSPLCG-UHFFFAOYSA-N 0 0 196.206 0.713 10 0 ACAERN CC(C)OCC(=O)c1cn(C)nn1 393545524 573642030 /nfs/dbraw/zinc/64/20/30/573642030.db2.gz IDBDCKFFHZNPJO-UHFFFAOYSA-N 0 0 183.211 0.423 10 0 ACAERN CCN(C)C(=O)CNCc1ccoc1 130658620 573642037 /nfs/dbraw/zinc/64/20/37/573642037.db2.gz SKLTXTYYIBASNP-UHFFFAOYSA-N 0 0 196.250 0.848 10 0 ACAERN C[C@@H]1C[C@H]1c1noc([C@H](N)CCO)n1 83804931 573642102 /nfs/dbraw/zinc/64/21/02/573642102.db2.gz UCZKMQRSZRCQKP-FSDSQADBSA-N 0 0 197.238 0.575 10 0 ACAERN Cc1nn([C@H]2CCC[C@@H]2O)cc1N 224479007 573642103 /nfs/dbraw/zinc/64/21/03/573642103.db2.gz ZCFZGLFRWMGVCZ-IUCAKERBSA-N 0 0 181.239 0.860 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]1c1ccc(O)cc1 257839182 573642192 /nfs/dbraw/zinc/64/21/92/573642192.db2.gz LNPZLALOJDBOFI-RKDXNWHRSA-N 0 0 193.202 0.737 10 0 ACAERN Cc1nn([C@H]2CCC[C@H]2O)cc1N 224479107 573642271 /nfs/dbraw/zinc/64/22/71/573642271.db2.gz ZCFZGLFRWMGVCZ-DTWKUNHWSA-N 0 0 181.239 0.860 10 0 ACAERN CC[C@](/C=C/CO)(CO)[C@@H](C)O 223299224 573642278 /nfs/dbraw/zinc/64/22/78/573642278.db2.gz BYPOQCQVBCNXCI-VJIGKBMESA-N 0 0 174.240 0.304 10 0 ACAERN COC1CCC(OC(=O)CN)CC1 686248057 573642292 /nfs/dbraw/zinc/64/22/92/573642292.db2.gz HQKAUCNZZJVQDL-UHFFFAOYSA-N 0 0 187.239 0.446 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1(C2CCC2)COC1 259147683 573642319 /nfs/dbraw/zinc/64/23/19/573642319.db2.gz IAXAXSQJOKATPQ-ZETCQYMHSA-N 0 0 185.223 0.215 10 0 ACAERN N[S@@](=O)CC1CCSCC1 259538641 573642332 /nfs/dbraw/zinc/64/23/32/573642332.db2.gz BQDSXTCZGLCFTQ-JTQLQIEISA-N 0 0 179.310 0.752 10 0 ACAERN CC(=O)C[C@@H]1C(=O)NC(C)=N[C@@H]1C 238463294 573642336 /nfs/dbraw/zinc/64/23/36/573642336.db2.gz DLWVSRKARYZOSY-SVRRBLITSA-N 0 0 182.223 0.518 10 0 ACAERN OCCc1ncc2c(n1)CCOCC2 257839375 573642373 /nfs/dbraw/zinc/64/23/73/573642373.db2.gz LPTBPRQURWTKNY-UHFFFAOYSA-N 0 0 194.234 0.127 10 0 ACAERN COC(=O)c1cn2ccc(=O)cc2[nH]1 257839769 573642395 /nfs/dbraw/zinc/64/23/95/573642395.db2.gz LROXPWPGIMHDOD-UHFFFAOYSA-N 0 0 192.174 0.827 10 0 ACAERN C[C@]1(O)Oc2ccccc2[C@@H]1O 238462659 573642410 /nfs/dbraw/zinc/64/24/10/573642410.db2.gz QSMLSENUGPTHTJ-IUCAKERBSA-N 0 0 166.176 0.821 10 0 ACAERN CCOCCn1nncc1C(C)=O 393545350 573642456 /nfs/dbraw/zinc/64/24/56/573642456.db2.gz HAJMDYBHENJJFS-UHFFFAOYSA-N 0 0 183.211 0.517 10 0 ACAERN CNS(=O)(=O)c1csc(C)c1 223204442 573642462 /nfs/dbraw/zinc/64/24/62/573642462.db2.gz CRJILYGWZBHMSY-UHFFFAOYSA-N 0 0 191.277 0.965 10 0 ACAERN Cn1c(=O)oc2cc(NN)ccc21 259148874 573642493 /nfs/dbraw/zinc/64/24/93/573642493.db2.gz HYOYSMKIPSXECW-UHFFFAOYSA-N 0 0 179.179 0.417 10 0 ACAERN CC[C@](/C=C\CO)(CO)[C@@H](C)O 223299172 573642522 /nfs/dbraw/zinc/64/25/22/573642522.db2.gz BYPOQCQVBCNXCI-KHTCFXRASA-N 0 0 174.240 0.304 10 0 ACAERN [NH3+][C@H](C(=O)[O-])C1(C2CCC2)COC1 259147680 573642550 /nfs/dbraw/zinc/64/25/50/573642550.db2.gz IAXAXSQJOKATPQ-SSDOTTSWSA-N 0 0 185.223 0.215 10 0 ACAERN C[C@@]1(O)C(=O)N[C@H]1Cc1ccccc1 238463230 573642554 /nfs/dbraw/zinc/64/25/54/573642554.db2.gz GIMXYFDGTXDBQC-ONGXEEELSA-N 0 0 191.230 0.479 10 0 ACAERN CC(=O)CCN1C(=O)CC2(CC2)N1C 257838642 573642631 /nfs/dbraw/zinc/64/26/31/573642631.db2.gz LKJLBXBHIZPWFR-UHFFFAOYSA-N 0 0 196.250 0.577 10 0 ACAERN CC[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C12COC2 107781247 573644444 /nfs/dbraw/zinc/64/44/44/573644444.db2.gz DLFSPECNASGIBH-HTQZYQBOSA-N 0 0 199.250 0.333 10 0 ACAERN Cc1n[nH]c(=O)n1-c1ccc(O)cc1 238464066 573644400 /nfs/dbraw/zinc/64/44/00/573644400.db2.gz AYQWFVRGOMZMNZ-UHFFFAOYSA-N 0 0 191.190 0.575 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(N)cc(=O)[nH]1 83805901 573643672 /nfs/dbraw/zinc/64/36/72/573643672.db2.gz PSXZWIWSNUIJJP-UHNVWZDZSA-N 0 0 165.196 0.476 10 0 ACAERN c1ncn(CCOc2cn[nH]c2)n1 393587210 573643677 /nfs/dbraw/zinc/64/36/77/573643677.db2.gz VJNGNFKGYCNMGN-UHFFFAOYSA-N 0 0 179.183 0.080 10 0 ACAERN CC(=O)NC1=N[C@H](C)C(=S)S1 238463765 573643691 /nfs/dbraw/zinc/64/36/91/573643691.db2.gz MUEHQVJDJBGBQG-GSVOUGTGSA-N 0 0 188.277 0.941 10 0 ACAERN [NH3+]Cc1cc2c(cc1C(=O)[O-])OCO2 257845754 573643729 /nfs/dbraw/zinc/64/37/29/573643729.db2.gz NNTPJHGGUCCNHC-UHFFFAOYSA-N 0 0 195.174 0.572 10 0 ACAERN C[NH2+][C@H](C)C(=O)N(C)CCCF 716752608 573643743 /nfs/dbraw/zinc/64/37/43/573643743.db2.gz HULWZUZMNVMJBB-SSDOTTSWSA-N 0 0 176.235 0.412 10 0 ACAERN Cc1cccc2c1N(CCO)C(=O)C2 257838664 573643751 /nfs/dbraw/zinc/64/37/51/573643751.db2.gz LKVRCOGFDXPDEW-UHFFFAOYSA-N 0 0 191.230 0.876 10 0 ACAERN C[C@H]1C[C@@H]2CCCN2C(=O)N1 238462915 573643797 /nfs/dbraw/zinc/64/37/97/573643797.db2.gz BMHNDTAJVNSRLQ-BQBZGAKWSA-N 0 0 154.213 0.953 10 0 ACAERN CO[C@@H]1CCC[C@@H]1[NH2+][C@@H](C)C(N)=O 224460766 573643849 /nfs/dbraw/zinc/64/38/49/573643849.db2.gz BCMVIIDRRVDIEZ-BIIVOSGPSA-N 0 0 186.255 0.017 10 0 ACAERN CC(=O)CC(=O)NCCc1ccc[nH]1 258834865 573643906 /nfs/dbraw/zinc/64/39/06/573643906.db2.gz CKYRCHBRABGQAU-UHFFFAOYSA-N 0 0 194.234 0.653 10 0 ACAERN CC1=N[C@H](C)[C@@H](O)CC1 238463202 573643937 /nfs/dbraw/zinc/64/39/37/573643937.db2.gz UXSYNBCRENHFJG-RQJHMYQMSA-N 0 0 127.187 0.991 10 0 ACAERN CN(Cc1cc[nH]c1)C(=O)CCO 258834842 573643960 /nfs/dbraw/zinc/64/39/60/573643960.db2.gz MODYOYHHEFHGPF-UHFFFAOYSA-N 0 0 182.223 0.356 10 0 ACAERN C[C@H]1C[C@@H]1c1nc(N)cc(=O)[nH]1 83805903 573643993 /nfs/dbraw/zinc/64/39/93/573643993.db2.gz PSXZWIWSNUIJJP-WHFBIAKZSA-N 0 0 165.196 0.476 10 0 ACAERN Nc1cccc(F)c1C(=O)OCCO 308653257 573644047 /nfs/dbraw/zinc/64/40/47/573644047.db2.gz MGCWDRAICVPBOB-UHFFFAOYSA-N 0 0 199.181 0.557 10 0 ACAERN COC(=O)C(=O)N(C)Cc1ccc[nH]1 258831463 573644075 /nfs/dbraw/zinc/64/40/75/573644075.db2.gz OKZRLHXAKWVDAJ-UHFFFAOYSA-N 0 0 196.206 0.146 10 0 ACAERN C[NH+](C)CCc1ncoc1CC(=O)[O-] 75600649 573644089 /nfs/dbraw/zinc/64/40/89/573644089.db2.gz ZHXPLLDXHOZLFP-UHFFFAOYSA-N 0 0 198.222 0.406 10 0 ACAERN NN[C@@H](N)c1cccs1 259539203 573644421 /nfs/dbraw/zinc/64/44/21/573644421.db2.gz UACSJPFKWNVYMV-RXMQYKEDSA-N 0 0 143.215 0.169 10 0 ACAERN CC(=O)CCN1CCC(=O)N1C(C)C 257839414 573644206 /nfs/dbraw/zinc/64/42/06/573644206.db2.gz JMMCRHCIIWWAKO-UHFFFAOYSA-N 0 0 198.266 0.823 10 0 ACAERN C[C@@H]1CCSc2c1nc(N)[nH]c2=O 75600016 573644220 /nfs/dbraw/zinc/64/42/20/573644220.db2.gz DYHYHROPOHQAET-SCSAIBSYSA-N 0 0 197.263 0.951 10 0 ACAERN C/C=C\C(=O)N[C@H](C)CC(=O)N(C)C 308653414 573644248 /nfs/dbraw/zinc/64/42/48/573644248.db2.gz LWIJWNZQZOKHFO-RPSMYOMKSA-N 0 0 198.266 0.546 10 0 ACAERN CN[C@H](NN)c1ccc(C)cc1C 259150738 573644314 /nfs/dbraw/zinc/64/43/14/573644314.db2.gz IBMNFFADZOVGAT-SNVBAGLBSA-N 0 0 179.267 0.985 10 0 ACAERN CC[C@@H]1CONC(=O)O1 257838583 573644354 /nfs/dbraw/zinc/64/43/54/573644354.db2.gz MVOJXJQOTGXUHW-SCSAIBSYSA-N 0 0 131.131 0.436 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]C1CCOCC1 236437744 573644361 /nfs/dbraw/zinc/64/43/61/573644361.db2.gz LSAFMWSPIDKTBR-RKDXNWHRSA-N 0 0 199.250 0.618 10 0 ACAERN c1cc(CCNc2nnns2)c[nH]1 258829779 573644386 /nfs/dbraw/zinc/64/43/86/573644386.db2.gz DGFHISIXAUGHDO-UHFFFAOYSA-N 0 0 195.251 0.916 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@H]1c1ccc(O)cc1 257839178 573644390 /nfs/dbraw/zinc/64/43/90/573644390.db2.gz LNPZLALOJDBOFI-IUCAKERBSA-N 0 0 193.202 0.737 10 0 ACAERN O=C1C[C@H](C2CCC2)NN1CCCO 257839144 573644486 /nfs/dbraw/zinc/64/44/86/573644486.db2.gz JJLZVXBZLBKZQM-SECBINFHSA-N 0 0 198.266 0.274 10 0 ACAERN CC(C)CCNC(=O)C1(CO)CC1 258835033 573644507 /nfs/dbraw/zinc/64/45/07/573644507.db2.gz WGNNVUHOQDOQKN-UHFFFAOYSA-N 0 0 185.267 0.921 10 0 ACAERN C[C@H]1N=CN2C(=O)NCC[C@H]12 238463925 573644554 /nfs/dbraw/zinc/64/45/54/573644554.db2.gz TWDNNNQUKKKLKV-PHDIDXHHSA-N 0 0 153.185 0.201 10 0 ACAERN CC(=O)NC1=N[C@H](C)C(=O)S1 238463743 573644576 /nfs/dbraw/zinc/64/45/76/573644576.db2.gz ZIXVEKLHPQJBCQ-GSVOUGTGSA-N 0 0 172.209 0.140 10 0 ACAERN O=C1C[C@@H](C2CCC2)NN1CCCO 257839148 573644593 /nfs/dbraw/zinc/64/45/93/573644593.db2.gz JJLZVXBZLBKZQM-VIFPVBQESA-N 0 0 198.266 0.274 10 0 ACAERN CN[C@@H](C(C)=O)c1ccccn1 259539473 573644601 /nfs/dbraw/zinc/64/46/01/573644601.db2.gz VCAPWXJAEYBLGY-VIFPVBQESA-N 0 0 164.208 0.931 10 0 ACAERN CC1=N[C@H](C)[C@H](O)CC1 238463222 573644615 /nfs/dbraw/zinc/64/46/15/573644615.db2.gz UXSYNBCRENHFJG-RNFRBKRXSA-N 0 0 127.187 0.991 10 0 ACAERN CN1CC[NH+](C2(C(=O)[O-])CCC2)CC1 83804654 573644644 /nfs/dbraw/zinc/64/46/44/573644644.db2.gz GVJZDAHXYQKQHY-UHFFFAOYSA-N 0 0 198.266 0.241 10 0 ACAERN C/C=C/C(=O)N[C@@H](C)CC(=O)N(C)C 308653412 573644682 /nfs/dbraw/zinc/64/46/82/573644682.db2.gz LWIJWNZQZOKHFO-GJIOHYHPSA-N 0 0 198.266 0.546 10 0 ACAERN CC(=O)C[C@H]1C(=O)NC(C)=N[C@@H]1C 238463266 573645054 /nfs/dbraw/zinc/64/50/54/573645054.db2.gz DLWVSRKARYZOSY-HTRCEHHLSA-N 0 0 182.223 0.518 10 0 ACAERN C[C@@H]1COC[C@@H]1[NH+]1CC(C)(C(=O)[O-])C1 687971225 573644730 /nfs/dbraw/zinc/64/47/30/573644730.db2.gz GKKKFEXMDWXMOQ-SFYZADRCSA-N 0 0 199.250 0.428 10 0 ACAERN CN[C@H](C(C)=O)c1ccccn1 259539472 573644731 /nfs/dbraw/zinc/64/47/31/573644731.db2.gz VCAPWXJAEYBLGY-SECBINFHSA-N 0 0 164.208 0.931 10 0 ACAERN CCN(C)c1cc(N(C)C#N)ncn1 259151438 573644746 /nfs/dbraw/zinc/64/47/46/573644746.db2.gz MXHYFXSIUIIVEK-UHFFFAOYSA-N 0 0 191.238 0.850 10 0 ACAERN C[C@@H]1C(=O)C(C)(C)O[C@H]1N(C)C 238463665 573644747 /nfs/dbraw/zinc/64/47/47/573644747.db2.gz QIGWDWQCQKONQQ-HTRCEHHLSA-N 0 0 171.240 0.888 10 0 ACAERN C[C@H]1CC(C)(C)C[C@]12NC(=N)NC2=O 235624442 573644772 /nfs/dbraw/zinc/64/47/72/573644772.db2.gz YANOSWRGDLBWFE-WKEGUHRASA-N 0 0 195.266 0.626 10 0 ACAERN Cc1c(N)nc([C@H]2C[C@H]2C)[nH]c1=O 83805915 573644790 /nfs/dbraw/zinc/64/47/90/573644790.db2.gz ZGHZHOWUENLFKJ-XINAWCOVSA-N 0 0 179.223 0.784 10 0 ACAERN C[C@@]1(O)C(=O)[C@H]2CC[C@@H]1C2 238462938 573644795 /nfs/dbraw/zinc/64/47/95/573644795.db2.gz MFMQAJTWXLEXSF-BBVRLYRLSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@H]([NH+]1CCC1)C1(C(=O)[O-])CC1 259541289 573644802 /nfs/dbraw/zinc/64/48/02/573644802.db2.gz BVJBFKUNKVSHCT-ZETCQYMHSA-N 0 0 169.224 0.945 10 0 ACAERN C[C@]1(O)Oc2ccccc2[C@H]1O 238462671 573644839 /nfs/dbraw/zinc/64/48/39/573644839.db2.gz QSMLSENUGPTHTJ-BDAKNGLRSA-N 0 0 166.176 0.821 10 0 ACAERN CC(=O)N(C)c1cc[nH]c1 258828462 573644864 /nfs/dbraw/zinc/64/48/64/573644864.db2.gz RQDJTAOJCLAJKA-UHFFFAOYSA-N 0 0 138.170 0.997 10 0 ACAERN COc1cccc(NC(CO)CO)c1 258833920 573644922 /nfs/dbraw/zinc/64/49/22/573644922.db2.gz ABRUZQKAMWSUQY-UHFFFAOYSA-N 0 0 197.234 0.460 10 0 ACAERN CC(=O)CCc1cn[nH]c1 82410685 573644943 /nfs/dbraw/zinc/64/49/43/573644943.db2.gz QXAQHTMNEGDQMT-UHFFFAOYSA-N 0 0 138.170 0.931 10 0 ACAERN O[C@H](CC[NH2+]CCF)C(F)(F)F 716752499 573644994 /nfs/dbraw/zinc/64/49/94/573644994.db2.gz JPVKPZZODYJIKL-RXMQYKEDSA-N 0 0 189.152 0.859 10 0 ACAERN CNC1(c2ccco2)COC1 258831950 573645019 /nfs/dbraw/zinc/64/50/19/573645019.db2.gz ZVYXPMDGBGIMGZ-UHFFFAOYSA-N 0 0 153.181 0.725 10 0 ACAERN CN[C@@H](NN)c1ccc(C)cc1C 259150735 573645029 /nfs/dbraw/zinc/64/50/29/573645029.db2.gz IBMNFFADZOVGAT-JTQLQIEISA-N 0 0 179.267 0.985 10 0 ACAERN Cc1c2ncnc-2nc(N)n1S 238463686 573645095 /nfs/dbraw/zinc/64/50/95/573645095.db2.gz SEMUKDCHOPUPOQ-UHFFFAOYSA-N 0 0 181.224 0.361 10 0 ACAERN Nc1cnc2c(F)cccn2c1=O 259541382 573645138 /nfs/dbraw/zinc/64/51/38/573645138.db2.gz BWEAZLSNYQSUDN-UHFFFAOYSA-N 0 0 179.154 0.416 10 0 ACAERN Cc1c(N)nc([C@@H]2C[C@@H]2C)[nH]c1=O 83805910 573645183 /nfs/dbraw/zinc/64/51/83/573645183.db2.gz ZGHZHOWUENLFKJ-UJURSFKZSA-N 0 0 179.223 0.784 10 0 ACAERN C[C@H]1N=CN2C(=O)NCC[C@@H]12 238463943 573645189 /nfs/dbraw/zinc/64/51/89/573645189.db2.gz TWDNNNQUKKKLKV-RITPCOANSA-N 0 0 153.185 0.201 10 0 ACAERN CC[C@H]1C[NH2+]C[C@H](C(=O)[O-])C12COC2 107781250 573645215 /nfs/dbraw/zinc/64/52/15/573645215.db2.gz DLFSPECNASGIBH-JGVFFNPUSA-N 0 0 199.250 0.333 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]C1CCC1 236437732 573645303 /nfs/dbraw/zinc/64/53/03/573645303.db2.gz HJJOSGHEFCZXOJ-HTQZYQBOSA-N 0 0 169.224 0.992 10 0 ACAERN CC1(C)CO[C@@H](F)CN1 257838590 573645322 /nfs/dbraw/zinc/64/53/22/573645322.db2.gz MVUFOEAIPZGLEY-RXMQYKEDSA-N 0 0 133.166 0.680 10 0 ACAERN CC[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C12COC2 107781253 573645343 /nfs/dbraw/zinc/64/53/43/573645343.db2.gz DLFSPECNASGIBH-SFYZADRCSA-N 0 0 199.250 0.333 10 0 ACAERN C[n+]1cc([O-])ccc1C=O 238462988 573645456 /nfs/dbraw/zinc/64/54/56/573645456.db2.gz KGLIIQAHPAPGGZ-UHFFFAOYSA-O 0 0 138.146 0.029 10 0 ACAERN C[C@@H]1C[C@@H]1c1noc([C@H](N)CO)n1 83805636 573645541 /nfs/dbraw/zinc/64/55/41/573645541.db2.gz VKAPNDXBCRGIGK-NGJCXOISSA-N 0 0 183.211 0.185 10 0 ACAERN C[C@H](CC(=O)N(C)C)Nc1c[nH]cn1 308654428 573645519 /nfs/dbraw/zinc/64/55/19/573645519.db2.gz NDDUWKUUAPSBRY-SSDOTTSWSA-N 0 0 196.254 0.688 10 0 ACAERN C[C@H](CN)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 238463919 573645529 /nfs/dbraw/zinc/64/55/29/573645529.db2.gz GVKKBXNGHTVGMP-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN CCc1ccc(S(=O)(=O)CN)cc1 259149671 573645579 /nfs/dbraw/zinc/64/55/79/573645579.db2.gz FMNABRAWEMNXQS-UHFFFAOYSA-N 0 0 199.275 0.939 10 0 ACAERN C[C@]1(O)Oc2ccccc2C1=O 238462574 573645601 /nfs/dbraw/zinc/64/56/01/573645601.db2.gz BLAXAXFZKCAFQW-VIFPVBQESA-N 0 0 164.160 0.970 10 0 ACAERN C[C@@]1(O)C(=O)N[C@@H]1Cc1ccccc1 238462751 573645626 /nfs/dbraw/zinc/64/56/26/573645626.db2.gz GIMXYFDGTXDBQC-KOLCDFICSA-N 0 0 191.230 0.479 10 0 ACAERN C[C@@H]1CC(C=O)=NO1 257839075 573645640 /nfs/dbraw/zinc/64/56/40/573645640.db2.gz NBZFIQITMBYKBQ-SCSAIBSYSA-N 0 0 113.116 0.350 10 0 ACAERN C[C@@H]1C[C@H]1c1nc(N)cc(=O)[nH]1 83805905 573645660 /nfs/dbraw/zinc/64/56/60/573645660.db2.gz PSXZWIWSNUIJJP-RFZPGFLSSA-N 0 0 165.196 0.476 10 0 ACAERN CC[C@H]1CONC(=O)O1 257838580 573645698 /nfs/dbraw/zinc/64/56/98/573645698.db2.gz MVOJXJQOTGXUHW-BYPYZUCNSA-N 0 0 131.131 0.436 10 0 ACAERN Cc1nnc(CN[C@H]2C[C@@H]2C)o1 235624218 573645717 /nfs/dbraw/zinc/64/57/17/573645717.db2.gz NHAMRJPUWJAVCV-FSPLSTOPSA-N 0 0 167.212 0.876 10 0 ACAERN NN[C@H](N)c1cccs1 259539206 573645741 /nfs/dbraw/zinc/64/57/41/573645741.db2.gz UACSJPFKWNVYMV-YFKPBYRVSA-N 0 0 143.215 0.169 10 0 ACAERN O[C@@H](CC[NH2+]CCF)C(F)(F)F 716752500 573646708 /nfs/dbraw/zinc/64/67/08/573646708.db2.gz JPVKPZZODYJIKL-YFKPBYRVSA-N 0 0 189.152 0.859 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]1c1ccc(O)cc1 257839171 573645750 /nfs/dbraw/zinc/64/57/50/573645750.db2.gz LNPZLALOJDBOFI-BDAKNGLRSA-N 0 0 193.202 0.737 10 0 ACAERN [NH3+]CC1C(=O)N(C2CCCC2)N=C1[O-] 257839720 573645798 /nfs/dbraw/zinc/64/57/98/573645798.db2.gz BNWGKQLKWSMCTK-UHFFFAOYSA-N 0 0 197.238 0.868 10 0 ACAERN CCCNC(=O)[C@H](CO)C(C)C 258854091 573645850 /nfs/dbraw/zinc/64/58/50/573645850.db2.gz XWQCLRMLXMXRJT-MRVPVSSYSA-N 0 0 173.256 0.777 10 0 ACAERN C[C@@H](O)[C@H](O)CNc1ccccc1 238464055 573645874 /nfs/dbraw/zinc/64/58/74/573645874.db2.gz IDGRPVTWCDVVAT-PSASIEDQSA-N 0 0 181.235 0.840 10 0 ACAERN Cc1c(CO)cc(CO)c(O)c1CO 75600327 573645884 /nfs/dbraw/zinc/64/58/84/573645884.db2.gz SCLQBTCHJYVSLZ-UHFFFAOYSA-N 0 0 198.218 0.178 10 0 ACAERN C[NH2+][C@@H](C1CCCC1)[C@@H](N)C(=O)[O-] 259539595 573645941 /nfs/dbraw/zinc/64/59/41/573645941.db2.gz VFQCQQLYSRGJEU-SFYZADRCSA-N 0 0 186.255 0.177 10 0 ACAERN CNO[C@@H]1CCCOC1 257839069 573645956 /nfs/dbraw/zinc/64/59/56/573645956.db2.gz NBVSFOWJNSIYIA-ZCFIWIBFSA-N 0 0 131.175 0.316 10 0 ACAERN C[C@H]1CCC[C@H]2NC=CC(=O)N12 238463415 573645985 /nfs/dbraw/zinc/64/59/85/573645985.db2.gz SLLZTMQAINUERF-YUMQZZPRSA-N 0 0 166.224 0.830 10 0 ACAERN C[C@H]1C[C@@H]1c1noc([C@H](N)CO)n1 83805638 573646719 /nfs/dbraw/zinc/64/67/19/573646719.db2.gz VKAPNDXBCRGIGK-HCWXCVPCSA-N 0 0 183.211 0.185 10 0 ACAERN C/C=C/C(=O)N[C@H](C)CC(=O)N(C)C 308653413 573646010 /nfs/dbraw/zinc/64/60/10/573646010.db2.gz LWIJWNZQZOKHFO-HQZHTGGTSA-N 0 0 198.266 0.546 10 0 ACAERN Cc1c2c(=O)[nH]ccc2nn1C 238463444 573646059 /nfs/dbraw/zinc/64/60/59/573646059.db2.gz BOKDBGXSEJZXGQ-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN CC(=O)c1ncns1 82411230 573646132 /nfs/dbraw/zinc/64/61/32/573646132.db2.gz ZOXVWWJYGPQWDB-UHFFFAOYSA-N 0 0 128.156 0.741 10 0 ACAERN CCON(C)C(=O)c1cnn(C)c1N 308653256 573646135 /nfs/dbraw/zinc/64/61/35/573646135.db2.gz MGCTVXZKLUGNPX-UHFFFAOYSA-N 0 0 198.226 0.026 10 0 ACAERN C[C@H](N)c1ncns1 82411168 573646162 /nfs/dbraw/zinc/64/61/62/573646162.db2.gz OYJOFWTWITUDQR-VKHMYHEASA-N 0 0 129.188 0.558 10 0 ACAERN CCSc1ncc(NC=O)c(=O)[nH]1 75601232 573646215 /nfs/dbraw/zinc/64/62/15/573646215.db2.gz IZFAAMYECNYUTF-UHFFFAOYSA-N 0 0 199.235 0.450 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@@H]1c1ccc(O)cc1 257839174 573646241 /nfs/dbraw/zinc/64/62/41/573646241.db2.gz LNPZLALOJDBOFI-DTWKUNHWSA-N 0 0 193.202 0.737 10 0 ACAERN C[C@H]1CC(C=O)=NO1 257839074 573646248 /nfs/dbraw/zinc/64/62/48/573646248.db2.gz NBZFIQITMBYKBQ-BYPYZUCNSA-N 0 0 113.116 0.350 10 0 ACAERN C[NH2+][C@H](C1CCCC1)[C@@H](N)C(=O)[O-] 259539593 573646250 /nfs/dbraw/zinc/64/62/50/573646250.db2.gz VFQCQQLYSRGJEU-HTQZYQBOSA-N 0 0 186.255 0.177 10 0 ACAERN C[C@](CO)(CON)c1cccc(F)c1 257838320 573646293 /nfs/dbraw/zinc/64/62/93/573646293.db2.gz JFHRIEPOBAHSOP-JTQLQIEISA-N 0 0 199.225 0.966 10 0 ACAERN COc1cc2c(cc1CO)CC[NH2+]C2 107764607 573646327 /nfs/dbraw/zinc/64/63/27/573646327.db2.gz LFZMHOQDRZPRFG-UHFFFAOYSA-N 0 0 193.246 0.833 10 0 ACAERN COC(=O)CN(C)CCc1ccc[nH]1 258830277 573646355 /nfs/dbraw/zinc/64/63/55/573646355.db2.gz BEPAEGGPCQWGFN-UHFFFAOYSA-N 0 0 196.250 0.662 10 0 ACAERN C[C@@H]1CCc2nc(N)[nH]c(=O)c2S1 75600012 573646359 /nfs/dbraw/zinc/64/63/59/573646359.db2.gz FAHLBDBXVFDZGF-SCSAIBSYSA-N 0 0 197.263 0.779 10 0 ACAERN CCc1o[nH]c(=O)c1N 82411249 573646381 /nfs/dbraw/zinc/64/63/81/573646381.db2.gz ADOFCFOZWBVWQC-UHFFFAOYSA-N 0 0 128.131 0.525 10 0 ACAERN O=C([O-])/C=C/C[NH2+]C1CCC1 236437855 573646391 /nfs/dbraw/zinc/64/63/91/573646391.db2.gz MMVFTQYIPUMQNW-GORDUTHDSA-N 0 0 155.197 0.769 10 0 ACAERN COC(=O)c1onc(OC)c1C 259540875 573646396 /nfs/dbraw/zinc/64/63/96/573646396.db2.gz ZQAJYBIXBXTLMV-UHFFFAOYSA-N 0 0 171.152 0.778 10 0 ACAERN C=CC(=O)NC[C@H]1CCO[C@@H]1C 235628215 573646431 /nfs/dbraw/zinc/64/64/31/573646431.db2.gz DLODNCKYYSBSRZ-HTQZYQBOSA-N 0 0 169.224 0.714 10 0 ACAERN [NH3+][C@@H](/C=C/C(=O)[O-])c1cccnc1 259540406 573646454 /nfs/dbraw/zinc/64/64/54/573646454.db2.gz UBNHHNRSAZZFCH-RTMURIBGSA-N 0 0 178.191 0.722 10 0 ACAERN C/C=C\C(=O)N[C@@H](C)CC(=O)N(C)C 308653415 573646475 /nfs/dbraw/zinc/64/64/75/573646475.db2.gz LWIJWNZQZOKHFO-SLGIHZDVSA-N 0 0 198.266 0.546 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1C[NH2+]C1CCC1 258832036 573646496 /nfs/dbraw/zinc/64/64/96/573646496.db2.gz HDZRZECNCHINMR-SVRRBLITSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@H]1C[C@H]1c1noc([C@H](N)CO)n1 83805650 573646587 /nfs/dbraw/zinc/64/65/87/573646587.db2.gz VKAPNDXBCRGIGK-KVQBGUIXSA-N 0 0 183.211 0.185 10 0 ACAERN C[C@H]1C[C@H]1c1nc(N)cc(=O)[nH]1 83805908 573646604 /nfs/dbraw/zinc/64/66/04/573646604.db2.gz PSXZWIWSNUIJJP-CRCLSJGQSA-N 0 0 165.196 0.476 10 0 ACAERN Cn1nc(C(=O)[O-])cc1[C@H]1CC[NH2+]C1 257838870 573646640 /nfs/dbraw/zinc/64/66/40/573646640.db2.gz BAKBPJBIAUAOGT-LURJTMIESA-N 0 0 195.222 0.195 10 0 ACAERN COC(=O)[C@H](O)c1cnccc1OC 308654579 573646818 /nfs/dbraw/zinc/64/68/18/573646818.db2.gz MRWZKAUWJDTDHD-MRVPVSSYSA-N 0 0 197.190 0.297 10 0 ACAERN COc1ccc(F)cc1N(C)CNN 259151154 573646852 /nfs/dbraw/zinc/64/68/52/573646852.db2.gz SGTGGOLPEOQEAN-UHFFFAOYSA-N 0 0 199.229 0.691 10 0 ACAERN Cc1c(N)nc([C@@H]2C[C@H]2C)[nH]c1=O 83805913 573646900 /nfs/dbraw/zinc/64/69/00/573646900.db2.gz ZGHZHOWUENLFKJ-INEUFUBQSA-N 0 0 179.223 0.784 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]C1CCC1 236434668 573646916 /nfs/dbraw/zinc/64/69/16/573646916.db2.gz HJJOSGHEFCZXOJ-SFYZADRCSA-N 0 0 169.224 0.992 10 0 ACAERN c1n[nH]cc1O[C@@H]1CCCOC1 258828444 573646918 /nfs/dbraw/zinc/64/69/18/573646918.db2.gz YZMFKAXGJRHOQV-SSDOTTSWSA-N 0 0 168.196 0.968 10 0 ACAERN CC(C)CN1C[C@@H](O)CCC1=O 259539791 573646945 /nfs/dbraw/zinc/64/69/45/573646945.db2.gz WOCJYGLPYMYGLO-QMMMGPOBSA-N 0 0 171.240 0.626 10 0 ACAERN Cn1nc(C(=O)[O-])cc1[C@@H]1CC[NH2+]C1 257838871 573646956 /nfs/dbraw/zinc/64/69/56/573646956.db2.gz BAKBPJBIAUAOGT-ZCFIWIBFSA-N 0 0 195.222 0.195 10 0 ACAERN CC(C)(C)n1nc2c(c1CO)CNC2 257839762 573646986 /nfs/dbraw/zinc/64/69/86/573646986.db2.gz LRGDFYIXKXAVNM-UHFFFAOYSA-N 0 0 195.266 0.734 10 0 ACAERN C[C@H]1COC[C@H]1[NH+]1CC(C)(C(=O)[O-])C1 687971219 573647035 /nfs/dbraw/zinc/64/70/35/573647035.db2.gz GKKKFEXMDWXMOQ-JGVFFNPUSA-N 0 0 199.250 0.428 10 0 ACAERN CCCc1nc(C(=O)[O-])c(C[NH3+])[nH]1 258075164 573648598 /nfs/dbraw/zinc/64/85/98/573648598.db2.gz HUFWNFYHXHBINC-UHFFFAOYSA-N 0 0 183.211 0.519 10 0 ACAERN C[C@H]1[C@H](O)CCCC12OCCO2 238466006 573648062 /nfs/dbraw/zinc/64/80/62/573648062.db2.gz NAPAUJLPNDZSCF-JGVFFNPUSA-N 0 0 172.224 0.910 10 0 ACAERN COCCC[N@@H+]1CC/C(=C/C(=O)[O-])C1 259150034 573648106 /nfs/dbraw/zinc/64/81/06/573648106.db2.gz JFZRFPXPQBWOQW-CLFYSBASSA-N 0 0 199.250 0.740 10 0 ACAERN C[NH2+][C@@H](C1CCCC1)[C@H](N)C(=O)[O-] 259541150 573648206 /nfs/dbraw/zinc/64/82/06/573648206.db2.gz VFQCQQLYSRGJEU-YUMQZZPRSA-N 0 0 186.255 0.177 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H](O)Cc1cnn(C)c1 83807342 573648209 /nfs/dbraw/zinc/64/82/09/573648209.db2.gz VURCQNDGVZYVJA-FKTZTGRPSA-N 0 0 180.251 0.980 10 0 ACAERN C[C@H]1CC([C@@H](C)CO)=NO1 238466504 573648243 /nfs/dbraw/zinc/64/82/43/573648243.db2.gz CUNWKWBAGVOAAA-WDSKDSINSA-N 0 0 143.186 0.780 10 0 ACAERN OCC[C@@H](CO)Nc1cccc(F)c1 258834335 573648298 /nfs/dbraw/zinc/64/82/98/573648298.db2.gz ADHUKGBLBQMTDU-JTQLQIEISA-N 0 0 199.225 0.981 10 0 ACAERN O=C([O-])[C@H]1COC[C@@H](C2CCCC2)[NH2+]1 257840901 573648313 /nfs/dbraw/zinc/64/83/13/573648313.db2.gz JYRREWSKIDHPKQ-DTWKUNHWSA-N 0 0 199.250 0.618 10 0 ACAERN CC(C)(ON)[C@H]1CCS(=O)(=O)C1 259539240 573648354 /nfs/dbraw/zinc/64/83/54/573648354.db2.gz VDAZWGZDVVTHKR-LURJTMIESA-N 0 0 193.268 0.090 10 0 ACAERN CC1(C)CCCC[C@@]1(O)C(N)=O 86849903 573648470 /nfs/dbraw/zinc/64/84/70/573648470.db2.gz XOBPSJDXDSVGJJ-SECBINFHSA-N 0 0 171.240 0.803 10 0 ACAERN O=c1ccc(C[C@H]2CCOC2)n[nH]1 259540643 573648474 /nfs/dbraw/zinc/64/84/74/573648474.db2.gz VBVDNQXVEHZFOD-SSDOTTSWSA-N 0 0 180.207 0.761 10 0 ACAERN CC(C)CN1C[C@H](O)CCC1=O 259539790 573648625 /nfs/dbraw/zinc/64/86/25/573648625.db2.gz WOCJYGLPYMYGLO-MRVPVSSYSA-N 0 0 171.240 0.626 10 0 ACAERN Cc1cc(NC/C=C/C(=O)[O-])cc[nH+]1 717653696 573650358 /nfs/dbraw/zinc/65/03/58/573650358.db2.gz NQWWVALUQBDJPF-NSCUHMNNSA-N 0 0 192.218 0.865 10 0 ACAERN C[C@@H]1C[C@](O)(C(=O)[O-])CC(C)(C)[NH2+]1 238466186 573650101 /nfs/dbraw/zinc/65/01/01/573650101.db2.gz FYJVGNIJVZKFDN-HZGVNTEJSA-N 0 0 187.239 0.353 10 0 ACAERN Cc1nc(C=O)nc2c1CCOCC2 257840791 573649391 /nfs/dbraw/zinc/64/93/91/573649391.db2.gz MAXHXRFQDLGNIE-UHFFFAOYSA-N 0 0 192.218 0.713 10 0 ACAERN CN(CC[C@H]([NH3+])C(=O)[O-])c1ccc[nH]1 258830887 573649417 /nfs/dbraw/zinc/64/94/17/573649417.db2.gz DGBOPIRBOCSNHG-ZETCQYMHSA-N 0 0 197.238 0.253 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CCn1cccn1 236438846 573649425 /nfs/dbraw/zinc/64/94/25/573649425.db2.gz HFJCKXCYHVVKBT-HNQUOIGGSA-N 0 0 195.222 0.114 10 0 ACAERN Nc1nn(C2COC2)c2c1CCOC2 257845756 573649445 /nfs/dbraw/zinc/64/94/45/573649445.db2.gz NNUUHHUVLBQTAW-UHFFFAOYSA-N 0 0 195.222 0.109 10 0 ACAERN C[C@H]1CN(O)C[C@@H](C)C1=O 238466067 573651410 /nfs/dbraw/zinc/65/14/10/573651410.db2.gz LLXFNNJEQLZWQQ-OLQVQODUSA-N 0 0 143.186 0.533 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+][C@@H]1CCCOC1 236435922 573649470 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238458025 573653865 /nfs/dbraw/zinc/65/38/65/573653865.db2.gz SPQNTFSCPMHTJH-IONNQARKSA-N 0 0 154.209 0.718 10 0 ACAERN CCCN1C(=O)C[C@H](C(=O)OC)[C@H]1C 259543777 573653868 /nfs/dbraw/zinc/65/38/68/573653868.db2.gz WXILZOPFCYOTOS-SFYZADRCSA-N 0 0 199.250 0.806 10 0 ACAERN Cc1cc(C)nc(C(CO)CO)c1 238458727 573653699 /nfs/dbraw/zinc/65/36/99/573653699.db2.gz CBGRBTXBIYYKTO-UHFFFAOYSA-N 0 0 181.235 0.767 10 0 ACAERN CCCNCc1nc(N)no1 83811904 573653707 /nfs/dbraw/zinc/65/37/07/573653707.db2.gz FPMHAXZPGFFPQM-UHFFFAOYSA-N 0 0 156.189 0.151 10 0 ACAERN COCc1nc2c(N)c(C)ccn2n1 107814668 573653763 /nfs/dbraw/zinc/65/37/63/573653763.db2.gz HJDWRDXAVHIKPH-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN Cc1cnc([C@@H](C)O)nc1 96868434 573653892 /nfs/dbraw/zinc/65/38/92/573653892.db2.gz CVSXUPLSTGURAO-ZCFIWIBFSA-N 0 0 138.170 0.838 10 0 ACAERN CC(C)[C@@H](N)c1nc(N)no1 83812034 573653926 /nfs/dbraw/zinc/65/39/26/573653926.db2.gz SKSCASJKFFBIFP-SCSAIBSYSA-N 0 0 156.189 0.308 10 0 ACAERN C[C@H]1CC(=O)[C@]1(C)O 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/nfs/dbraw/zinc/66/01/34/573660134.db2.gz DYEXYPWBVWLZCI-ZETCQYMHSA-N 0 0 173.212 0.387 10 0 ACAERN Cc1n[nH]c2ccc(O)c(=O)cc12 238472121 573660163 /nfs/dbraw/zinc/66/01/63/573660163.db2.gz SMXMHXYZZFZNHZ-UHFFFAOYSA-N 0 0 176.175 0.937 10 0 ACAERN Cc1ccnc(NC(=N)C(N)=O)c1 238471659 573660183 /nfs/dbraw/zinc/66/01/83/573660183.db2.gz BIQYQMGHGNZTND-UHFFFAOYSA-N 0 0 178.195 0.264 10 0 ACAERN [NH3+][C@H]1CCCn2cc(CC(=O)[O-])nc21 107826660 573660245 /nfs/dbraw/zinc/66/02/45/573660245.db2.gz SMNFMJAJMDCKKW-ZETCQYMHSA-N 0 0 195.222 0.304 10 0 ACAERN CS(=O)(=O)c1c(N)cccc1N 144524069 573660267 /nfs/dbraw/zinc/66/02/67/573660267.db2.gz GWUOTKOKADRRPW-UHFFFAOYSA-N 0 0 186.236 0.255 10 0 ACAERN CC(=O)[C@H]1[C@@H]([C@@H](C)O)[C@H]1C 238471946 573660281 /nfs/dbraw/zinc/66/02/81/573660281.db2.gz ZSABJRYVUPGFFV-APOSLCTFSA-N 0 0 142.198 0.838 10 0 ACAERN C[C@H]1C[N@H+]([C@@H](C)CC(=O)[O-])CCN1 83814810 573660285 /nfs/dbraw/zinc/66/02/85/573660285.db2.gz WNEAVHKTWUFRBW-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN Cc1c(N)sc2c1C(=O)CNC2 75628206 573660303 /nfs/dbraw/zinc/66/03/03/573660303.db2.gz NJJLMPWPTKUNNE-UHFFFAOYSA-N 0 0 182.248 0.925 10 0 ACAERN CCCCN1C[C@H](CO)COC1=O 259153682 573660372 /nfs/dbraw/zinc/66/03/72/573660372.db2.gz BVDLLBQAIXAMPB-MRVPVSSYSA-N 0 0 187.239 0.847 10 0 ACAERN CC1(C)CC[C@H](S(C)(=O)=O)[C@@H]1O 86867268 573660373 /nfs/dbraw/zinc/66/03/73/573660373.db2.gz QHCLKKXXDYLPKM-BQBZGAKWSA-N 0 0 192.280 0.581 10 0 ACAERN C[C@@H]1Nc2nc(N)nc(N)c2N[C@H]1C 144619499 573660378 /nfs/dbraw/zinc/66/03/78/573660378.db2.gz JSCPIPXAKRECOM-IMJSIDKUSA-N 0 0 194.242 0.255 10 0 ACAERN Cn1ccc(CNc2ncns2)n1 124823297 573660437 /nfs/dbraw/zinc/66/04/37/573660437.db2.gz CTNRTXJPLVMDQN-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN C[C@H](O)CC(C)(C)CN1CN=NC1=O 393546527 573660461 /nfs/dbraw/zinc/66/04/61/573660461.db2.gz LCETZOADPDQLBT-ZETCQYMHSA-N 0 0 199.254 0.781 10 0 ACAERN COCC[C@@H]1SC=CNC1=O 144614959 573660493 /nfs/dbraw/zinc/66/04/93/573660493.db2.gz RKULULWPNYNLPD-LURJTMIESA-N 0 0 173.237 0.726 10 0 ACAERN NC(=O)C(F)(F)c1cccc(O)c1 259545699 573660530 /nfs/dbraw/zinc/66/05/30/573660530.db2.gz CCFACBCWRVKXPV-UHFFFAOYSA-N 0 0 187.145 0.969 10 0 ACAERN C[C@H](CO)OC(=O)c1ccccn1 393546534 573660559 /nfs/dbraw/zinc/66/05/59/573660559.db2.gz HZTPUOFBNCSBKD-SSDOTTSWSA-N 0 0 181.191 0.619 10 0 ACAERN COC[NH+]1CCC(C(=O)[O-])CC1 107840232 573660650 /nfs/dbraw/zinc/66/06/50/573660650.db2.gz PHCCWUZEQUUZSM-UHFFFAOYSA-N 0 0 173.212 0.387 10 0 ACAERN C[C@H](F)[C@H](C[NH3+])C(=O)[O-] 257842288 573660670 /nfs/dbraw/zinc/66/06/70/573660670.db2.gz OOOLDBVVPIIOOI-IMJSIDKUSA-N 0 0 135.138 0.004 10 0 ACAERN O=C1CCCN(CCO)N1C1CCC1 257842908 573660722 /nfs/dbraw/zinc/66/07/22/573660722.db2.gz KTAKQMQGWMSEGO-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN Cn1nnc2ccc(CON)cc21 258084487 573660725 /nfs/dbraw/zinc/66/07/25/573660725.db2.gz WAUMLXUIFLZFBG-UHFFFAOYSA-N 0 0 178.195 0.359 10 0 ACAERN O=C1NC[C@H]2C[C@H]2O1 257842317 573660728 /nfs/dbraw/zinc/66/07/28/573660728.db2.gz OPRCADVBHMZTDG-QWWZWVQMSA-N 0 0 113.116 0.115 10 0 ACAERN CC1(C)CCc2cc(=O)[nH]nc21 86865652 573661302 /nfs/dbraw/zinc/66/13/02/573661302.db2.gz LLZPHESZMDPDBO-UHFFFAOYSA-N 0 0 164.208 0.994 10 0 ACAERN ONCC[C@@H]1CCOC1 257843081 573660747 /nfs/dbraw/zinc/66/07/47/573660747.db2.gz OUWKDNRLVXOAIC-ZCFIWIBFSA-N 0 0 131.175 0.392 10 0 ACAERN c1ncc(CNCc2csnn2)o1 398323431 573660780 /nfs/dbraw/zinc/66/07/80/573660780.db2.gz JRPYMXDXHJOJFJ-UHFFFAOYSA-N 0 0 196.235 0.816 10 0 ACAERN COC(=O)C[C@@H](O)CNc1ccc[nH]1 258847309 573660856 /nfs/dbraw/zinc/66/08/56/573660856.db2.gz RMHUVPGUIGFCDS-SSDOTTSWSA-N 0 0 198.222 0.351 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CC=CCC1 83823027 573661915 /nfs/dbraw/zinc/66/19/15/573661915.db2.gz YCFAVSYQMGRGGB-SSDOTTSWSA-N 0 0 155.197 0.769 10 0 ACAERN C[C@H]1C=CCO[C@@H]1CO 144618945 573660905 /nfs/dbraw/zinc/66/09/05/573660905.db2.gz DKQILNMBYZPNCG-NKWVEPMBSA-N 0 0 128.171 0.570 10 0 ACAERN NCc1nc2n(n1)CCC[C@@H]2F 107829466 573660972 /nfs/dbraw/zinc/66/09/72/573660972.db2.gz LXADZWODKARNJN-YFKPBYRVSA-N 0 0 170.191 0.541 10 0 ACAERN C[C@@H]1C[C@@H]([NH3+])Cn2cc(C(=O)[O-])nc21 107828013 573660999 /nfs/dbraw/zinc/66/09/99/573660999.db2.gz VOIPNEDRVABBIU-PHDIDXHHSA-N 0 0 195.222 0.416 10 0 ACAERN C[NH2+]CCc1cc([O-])ccc1C=O 258084531 573661019 /nfs/dbraw/zinc/66/10/19/573661019.db2.gz WCXUCFMTHSIXCD-UHFFFAOYSA-N 0 0 179.219 0.967 10 0 ACAERN NCc1nc2c(F)cccn2n1 107831024 573661029 /nfs/dbraw/zinc/66/10/29/573661029.db2.gz OZLIORNTFXNNOG-UHFFFAOYSA-N 0 0 166.159 0.327 10 0 ACAERN COC(=O)C[C@@H]1SC[C@@H]1O 259544029 573661062 /nfs/dbraw/zinc/66/10/62/573661062.db2.gz GQQRLWVZXRUUNJ-WHFBIAKZSA-N 0 0 162.210 0.026 10 0 ACAERN NOCC(=O)c1ccc(F)cc1 107834019 573661064 /nfs/dbraw/zinc/66/10/64/573661064.db2.gz ZIUKABITROMHFJ-UHFFFAOYSA-N 0 0 169.155 0.899 10 0 ACAERN O=C1NC[C@@H]2C[C@@H]2O1 257842313 573661074 /nfs/dbraw/zinc/66/10/74/573661074.db2.gz OPRCADVBHMZTDG-IMJSIDKUSA-N 0 0 113.116 0.115 10 0 ACAERN CC[C@@H]1CC(=O)N(CCC(C)=O)N1C 257842484 573661928 /nfs/dbraw/zinc/66/19/28/573661928.db2.gz KPBCFSIMKRTTCB-SECBINFHSA-N 0 0 198.266 0.823 10 0 ACAERN CC(=O)NC1=N[C@@H](C)C(=O)S1 238472927 573661113 /nfs/dbraw/zinc/66/11/13/573661113.db2.gz ZIXVEKLHPQJBCQ-VKHMYHEASA-N 0 0 172.209 0.140 10 0 ACAERN C[C@H]1CSCCN1C=O 78885475 573661163 /nfs/dbraw/zinc/66/11/63/573661163.db2.gz QNXYWNNYQADWEB-LURJTMIESA-N 0 0 145.227 0.580 10 0 ACAERN O=CN[C@H]1CC=CCC1 83812262 573661199 /nfs/dbraw/zinc/66/11/99/573661199.db2.gz CKGHLMFWWVBGQO-ZETCQYMHSA-N 0 0 125.171 0.841 10 0 ACAERN COc1c(O)cccc1CCO 257842396 573661215 /nfs/dbraw/zinc/66/12/15/573661215.db2.gz OROPPOFASFDVLH-UHFFFAOYSA-N 0 0 168.192 0.936 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCN[C@H](C)C1 83814809 573661230 /nfs/dbraw/zinc/66/12/30/573661230.db2.gz WNEAVHKTWUFRBW-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN OC[C@H]1NCCc2ccc(O)c(F)c21 75643942 573661232 /nfs/dbraw/zinc/66/12/32/573661232.db2.gz WBSYOOBLRIHNMF-SSDOTTSWSA-N 0 0 197.209 0.710 10 0 ACAERN COC(=O)C[C@H]1SC[C@@H]1O 259544024 573661244 /nfs/dbraw/zinc/66/12/44/573661244.db2.gz GQQRLWVZXRUUNJ-CRCLSJGQSA-N 0 0 162.210 0.026 10 0 ACAERN Cc1cc(CC(N)=O)c(C)o1 238471789 573661260 /nfs/dbraw/zinc/66/12/60/573661260.db2.gz YSRUBPOOQGNYMU-UHFFFAOYSA-N 0 0 153.181 0.924 10 0 ACAERN O[C@@H]1COC[C@@H]1Cc1cccnc1 687971022 573661273 /nfs/dbraw/zinc/66/12/73/573661273.db2.gz XIXQCXQEOQJDKL-VHSXEESVSA-N 0 0 179.219 0.631 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CC=CCC1 83823029 573661278 /nfs/dbraw/zinc/66/12/78/573661278.db2.gz YCFAVSYQMGRGGB-ZETCQYMHSA-N 0 0 155.197 0.769 10 0 ACAERN CCC[C@@]1(C(=O)[O-])[NH2+]CCS1 144588659 573661281 /nfs/dbraw/zinc/66/12/81/573661281.db2.gz RGLAKWRQFBAVFN-SSDOTTSWSA-N 0 0 175.253 0.904 10 0 ACAERN C[C@H]1C[C@@H]([NH3+])c2nc(C(=O)[O-])cn2C1 107827151 573661362 /nfs/dbraw/zinc/66/13/62/573661362.db2.gz FGUZLBSJBFUUHA-NTSWFWBYSA-N 0 0 195.222 0.621 10 0 ACAERN C[C@]12CC(=O)[C@@H]3O[C@@]31CCC2=O 238471593 573661420 /nfs/dbraw/zinc/66/14/20/573661420.db2.gz SGOPERKXIWFOAD-YIZRAAEISA-N 0 0 166.176 0.466 10 0 ACAERN CN1CCc2nc(N)sc2C1=O 107831401 573661426 /nfs/dbraw/zinc/66/14/26/573661426.db2.gz CYWXISZBALULRP-UHFFFAOYSA-N 0 0 183.236 0.353 10 0 ACAERN CCC[C@]1(C(=O)[O-])[NH2+]CCS1 144588466 573661475 /nfs/dbraw/zinc/66/14/75/573661475.db2.gz RGLAKWRQFBAVFN-ZETCQYMHSA-N 0 0 175.253 0.904 10 0 ACAERN C[C@@H]1NCC(=O)N2CCCC[C@H]12 258509150 573661563 /nfs/dbraw/zinc/66/15/63/573661563.db2.gz CZDLQVIUQSPJAC-JGVFFNPUSA-N 0 0 168.240 0.359 10 0 ACAERN Nc1cccc(-c2nc(N)no2)c1 83812113 573661614 /nfs/dbraw/zinc/66/16/14/573661614.db2.gz OEXOAEHNEBOBRR-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN C[C@H](O)[C@@H](O)[C@@H](O)c1ccccc1 238472235 573661631 /nfs/dbraw/zinc/66/16/31/573661631.db2.gz BWGSUGGRZUWCDI-SFGNSQDASA-N 0 0 182.219 0.462 10 0 ACAERN C[C@H]1C[C@H](C)N(C)C1=O 149636746 573661633 /nfs/dbraw/zinc/66/16/33/573661633.db2.gz ZBLCKMSVDNMPLC-WDSKDSINSA-N 0 0 127.187 0.873 10 0 ACAERN CC(C)[C@@H]([NH3+])C1(C(=O)[O-])COC1 259544386 573661954 /nfs/dbraw/zinc/66/19/54/573661954.db2.gz UICKOULWZSSUIA-ZCFIWIBFSA-N 0 0 173.212 0.071 10 0 ACAERN C[C@@H]1C=CCO[C@H]1CO 144619122 573661646 /nfs/dbraw/zinc/66/16/46/573661646.db2.gz DKQILNMBYZPNCG-RQJHMYQMSA-N 0 0 128.171 0.570 10 0 ACAERN O=C([O-])[C@]1(O)CCCC[N@@H+]2CCC[C@H]21 257843467 573661697 /nfs/dbraw/zinc/66/16/97/573661697.db2.gz KUVDJTXUQRMRRG-WPRPVWTQSA-N 0 0 199.250 0.450 10 0 ACAERN C[C@@H](O)CN(O)C(=O)OC(C)(C)C 257842773 573661710 /nfs/dbraw/zinc/66/17/10/573661710.db2.gz MRSUTUUYNBIFJW-ZCFIWIBFSA-N 0 0 191.227 0.994 10 0 ACAERN COC(=O)C[C@H](O)CNc1ccc[nH]1 258847311 573661725 /nfs/dbraw/zinc/66/17/25/573661725.db2.gz RMHUVPGUIGFCDS-ZETCQYMHSA-N 0 0 198.222 0.351 10 0 ACAERN CC(=O)C[C@@H]1C(=O)NC(C)=N[C@H]1C 238472449 573661744 /nfs/dbraw/zinc/66/17/44/573661744.db2.gz DLWVSRKARYZOSY-XPUUQOCRSA-N 0 0 182.223 0.518 10 0 ACAERN CCc1cn(C)nc1C=O 257842332 573661760 /nfs/dbraw/zinc/66/17/60/573661760.db2.gz OQARTFXLNNVFLN-UHFFFAOYSA-N 0 0 138.170 0.795 10 0 ACAERN CCOc1ccc(C(=O)C(N)=O)cc1 259153297 573661805 /nfs/dbraw/zinc/66/18/05/573661805.db2.gz OBMJBAMYSIRALH-UHFFFAOYSA-N 0 0 193.202 0.753 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]CC[C@@H]1CCF 259543093 573661902 /nfs/dbraw/zinc/66/19/02/573661902.db2.gz BWJWHMJGRYZXIS-NKWVEPMBSA-N 0 0 175.203 0.656 10 0 ACAERN CCO[C@H]1CCCn2nc(CN)nc21 107830775 573661860 /nfs/dbraw/zinc/66/18/60/573661860.db2.gz IAKLHTBUVWLIST-ZETCQYMHSA-N 0 0 196.254 0.608 10 0 ACAERN Cc1ncc(C[NH3+])c(C(=O)[O-])c1O 238471682 573661906 /nfs/dbraw/zinc/66/19/06/573661906.db2.gz XYHQVVZKOAGJKR-UHFFFAOYSA-N 0 0 182.179 0.253 10 0 ACAERN COc1cccn2nc(CN)nc12 107830930 573661964 /nfs/dbraw/zinc/66/19/64/573661964.db2.gz SZTXVDMXLKKNCC-UHFFFAOYSA-N 0 0 178.195 0.197 10 0 ACAERN C[C@@H](O)CC(C)(C)CN1CN=NC1=O 393546524 573661977 /nfs/dbraw/zinc/66/19/77/573661977.db2.gz LCETZOADPDQLBT-SSDOTTSWSA-N 0 0 199.254 0.781 10 0 ACAERN COC(=O)[C@H]1[C@H](C2CC2)[C@H]1OC 259544036 573661985 /nfs/dbraw/zinc/66/19/85/573661985.db2.gz GQVOKHQCEZUWGN-BIIVOSGPSA-N 0 0 170.208 0.830 10 0 ACAERN Cc1nn(Cc2cccnn2)cc1N 224514726 573662555 /nfs/dbraw/zinc/66/25/55/573662555.db2.gz DOHSFYULPOLGEH-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN CO[C@H]1CC[C@@H](NN)C1 257842302 573662008 /nfs/dbraw/zinc/66/20/08/573662008.db2.gz OPMJBTALBYSELS-RITPCOANSA-N 0 0 130.191 0.017 10 0 ACAERN COC(=O)[C@@H]1[C@@H](OC)[C@H]1C1CC1 259544040 573662019 /nfs/dbraw/zinc/66/20/19/573662019.db2.gz GQVOKHQCEZUWGN-FXQIFTODSA-N 0 0 170.208 0.830 10 0 ACAERN [NH3+]C[C@H](Nc1ccccc1)C(=O)[O-] 83823099 573662066 /nfs/dbraw/zinc/66/20/66/573662066.db2.gz LDENNGBKKBMLAH-QMMMGPOBSA-N 0 0 180.207 0.510 10 0 ACAERN CC1=N[C@@H](C)[C@@H](O)CC1 238472378 573662067 /nfs/dbraw/zinc/66/20/67/573662067.db2.gz UXSYNBCRENHFJG-BQBZGAKWSA-N 0 0 127.187 0.991 10 0 ACAERN C[C@@H]1C[N@H+](C[C@@H](C)C(=O)[O-])CCN1 83814503 573662087 /nfs/dbraw/zinc/66/20/87/573662087.db2.gz KWLKRVFSTINKEZ-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN CC(=O)Nc1cncc(C=O)c1 224505522 573662102 /nfs/dbraw/zinc/66/21/02/573662102.db2.gz MDBFDGUTEIWAPN-UHFFFAOYSA-N 0 0 164.164 0.853 10 0 ACAERN CC(C)(CNC[NH3+])c1ccc[nH]1 258848068 573662127 /nfs/dbraw/zinc/66/21/27/573662127.db2.gz ISONGFSWKOFVSG-UHFFFAOYSA-N 0 0 167.256 0.798 10 0 ACAERN COC(=O)Cc1noc2ccn(C)c12 259544091 573662145 /nfs/dbraw/zinc/66/21/45/573662145.db2.gz GSVREXSWMULRDC-UHFFFAOYSA-N 0 0 194.190 0.882 10 0 ACAERN Cc1ncc(C[NH3+])c(C(=O)[O-])c1N 238471658 573662146 /nfs/dbraw/zinc/66/21/46/573662146.db2.gz SCBPROUFCSUYIS-UHFFFAOYSA-N 0 0 181.195 0.129 10 0 ACAERN COc1ccc2nn(CCO)nc2c1 107839097 573662160 /nfs/dbraw/zinc/66/21/60/573662160.db2.gz LZXRYARGIKGBBG-UHFFFAOYSA-N 0 0 193.206 0.432 10 0 ACAERN Cc1nc(Cl)cc2nnc(CO)n12 83815123 573662165 /nfs/dbraw/zinc/66/21/65/573662165.db2.gz PCWMSGJKNSKZFA-UHFFFAOYSA-N 0 0 198.613 0.578 10 0 ACAERN COC(=O)[C@H](C[NH3+])c1c(C)n[nH]c1C 259544402 573662173 /nfs/dbraw/zinc/66/21/73/573662173.db2.gz AZLQTELKVCRHAD-SSDOTTSWSA-N 0 0 197.238 0.242 10 0 ACAERN C[C@H]1C[C@@H]([NH3+])Cn2cc(C(=O)[O-])nc21 107828015 573662186 /nfs/dbraw/zinc/66/21/86/573662186.db2.gz VOIPNEDRVABBIU-NTSWFWBYSA-N 0 0 195.222 0.416 10 0 ACAERN O=CN[C@@H]1CC=CCC1 83812261 573662206 /nfs/dbraw/zinc/66/22/06/573662206.db2.gz CKGHLMFWWVBGQO-SSDOTTSWSA-N 0 0 125.171 0.841 10 0 ACAERN OCC[C@H](CO)Nc1ccc[nH]1 258849627 573662247 /nfs/dbraw/zinc/66/22/47/573662247.db2.gz YMQFXJRLQLBUNA-SSDOTTSWSA-N 0 0 170.212 0.170 10 0 ACAERN NC(=O)CC[C@@H]1CCCCCC(=O)N1 215316263 573662279 /nfs/dbraw/zinc/66/22/79/573662279.db2.gz QREASPHNVOWVBF-QMMMGPOBSA-N 0 0 198.266 0.701 10 0 ACAERN NOCC(=O)c1cccs1 107834031 573662348 /nfs/dbraw/zinc/66/23/48/573662348.db2.gz LCTMVULKMMOYLG-UHFFFAOYSA-N 0 0 157.194 0.821 10 0 ACAERN [NH3+][C@@H]1C[C@@H](F)Cn2cc(C(=O)[O-])nc21 107823164 573662365 /nfs/dbraw/zinc/66/23/65/573662365.db2.gz ISIZFEIRYMQLCU-RFZPGFLSSA-N 0 0 199.185 0.323 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCN[C@H](C)C1 83814757 573662428 /nfs/dbraw/zinc/66/24/28/573662428.db2.gz MWKRFKHBRZBPER-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1NCC(=O)N2CCCC[C@@H]12 258509153 573662433 /nfs/dbraw/zinc/66/24/33/573662433.db2.gz CZDLQVIUQSPJAC-SFYZADRCSA-N 0 0 168.240 0.359 10 0 ACAERN CC1(C)CC[C@@H](S(C)(=O)=O)[C@@H]1O 86867269 573662462 /nfs/dbraw/zinc/66/24/62/573662462.db2.gz QHCLKKXXDYLPKM-RQJHMYQMSA-N 0 0 192.280 0.581 10 0 ACAERN Cc1cc(N)c2[nH]c(=O)oc(=O)c2c1 238472780 573662465 /nfs/dbraw/zinc/66/24/65/573662465.db2.gz LHHWNBNWONQDLQ-UHFFFAOYSA-N 0 0 192.174 0.372 10 0 ACAERN NOCC(=O)c1ccccc1O 258509178 573662487 /nfs/dbraw/zinc/66/24/87/573662487.db2.gz LEKSHQBUXVNVLP-UHFFFAOYSA-N 0 0 167.164 0.465 10 0 ACAERN CO[C@@H]1CC[C@H](NN)C1 257842298 573662510 /nfs/dbraw/zinc/66/25/10/573662510.db2.gz OPMJBTALBYSELS-NTSWFWBYSA-N 0 0 130.191 0.017 10 0 ACAERN Cc1cc[nH]c(=O)c1CCO 238472064 573662527 /nfs/dbraw/zinc/66/25/27/573662527.db2.gz MNIVWFGNOMTRDS-UHFFFAOYSA-N 0 0 153.181 0.630 10 0 ACAERN C[C@H](O)[C@@H]1CCCCN1N=O 238474588 573664976 /nfs/dbraw/zinc/66/49/76/573664976.db2.gz BDPKZHMMABXIPL-BQBZGAKWSA-N 0 0 158.201 0.903 10 0 ACAERN OC[C@H](F)[C@@H]1CCCO1 257844550 573665003 /nfs/dbraw/zinc/66/50/03/573665003.db2.gz PNODHLOJPPXHTB-WDSKDSINSA-N 0 0 134.150 0.496 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1Cc2ccccc21 144562846 573665020 /nfs/dbraw/zinc/66/50/20/573665020.db2.gz QCGRIZXEUQDXOQ-RKDXNWHRSA-N 0 0 177.203 0.738 10 0 ACAERN Cc1ncsc1C(=O)CO 78135995 573665030 /nfs/dbraw/zinc/66/50/30/573665030.db2.gz YFPCWAMYIZKWAH-UHFFFAOYSA-N 0 0 157.194 0.627 10 0 ACAERN CC(C)CCNc1n[nH]c(N)n1 83823993 573664363 /nfs/dbraw/zinc/66/43/63/573664363.db2.gz NYASVOMQKFVEEQ-UHFFFAOYSA-N 0 0 169.232 0.845 10 0 ACAERN Cc1nn(C(C)C)c(NCCO)c1N 83823709 573664382 /nfs/dbraw/zinc/66/43/82/573664382.db2.gz CMULXJPUCPHMQP-UHFFFAOYSA-N 0 0 198.270 0.759 10 0 ACAERN Nc1nc(Cl)nc(NCC2CC2)n1 83824365 573664397 /nfs/dbraw/zinc/66/43/97/573664397.db2.gz JNUXNQHFPPIEPY-UHFFFAOYSA-N 0 0 199.645 0.929 10 0 ACAERN CC[C@@H]1C[C@H](C(=O)[O-])[NH2+]1 257843766 573664402 /nfs/dbraw/zinc/66/44/02/573664402.db2.gz PDHFWBBSBCLMPW-RFZPGFLSSA-N 0 0 129.159 0.212 10 0 ACAERN CC1(C)C[C@](O)(C(N)=O)C(C)(C)O1 83824528 573664405 /nfs/dbraw/zinc/66/44/05/573664405.db2.gz IBZZBQGJBVSQOD-VIFPVBQESA-N 0 0 187.239 0.180 10 0 ACAERN COc1cc(N)cc(NCCO)c1 83824082 573665042 /nfs/dbraw/zinc/66/50/42/573665042.db2.gz UQSKAFIBXODPJP-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN NN1Cc2cc(O)ccc2NC1=O 144549044 573664421 /nfs/dbraw/zinc/66/44/21/573664421.db2.gz AJBARNADQLELRO-UHFFFAOYSA-N 0 0 179.179 0.613 10 0 ACAERN CNc1cc(OC(C)C)nc(N)n1 83823853 573664429 /nfs/dbraw/zinc/66/44/29/573664429.db2.gz PZGPKLPEOLZXHD-UHFFFAOYSA-N 0 0 182.227 0.888 10 0 ACAERN CN1C(=O)Cc2c(O)cc(N)cc21 258084512 573664455 /nfs/dbraw/zinc/66/44/55/573664455.db2.gz WCDQJGKCVSGTMT-UHFFFAOYSA-N 0 0 178.191 0.493 10 0 ACAERN CCCOc1nc(N)nc(NC)n1 83823773 573664472 /nfs/dbraw/zinc/66/44/72/573664472.db2.gz KLVHYKBRVBANBU-UHFFFAOYSA-N 0 0 183.215 0.284 10 0 ACAERN COC[C@H](O)c1ccccn1 78885435 573664485 /nfs/dbraw/zinc/66/44/85/573664485.db2.gz VJCCLKOPNBZIEN-QMMMGPOBSA-N 0 0 153.181 0.761 10 0 ACAERN OC[C@@H](F)[C@H]1CCCO1 257844548 573664493 /nfs/dbraw/zinc/66/44/93/573664493.db2.gz PNODHLOJPPXHTB-PHDIDXHHSA-N 0 0 134.150 0.496 10 0 ACAERN Cc1cnc(Cl)nc1NCCO 83824192 573664505 /nfs/dbraw/zinc/66/45/05/573664505.db2.gz UUWLKZYQQZLTOX-UHFFFAOYSA-N 0 0 187.630 0.843 10 0 ACAERN NNCNCc1ccc(Cl)s1 259154301 573664533 /nfs/dbraw/zinc/66/45/33/573664533.db2.gz SOLNQVTUCAGIBL-UHFFFAOYSA-N 0 0 191.687 0.912 10 0 ACAERN C[C@H](O)[C@@H]1C[NH2+]CC[C@@H]1CC(=O)[O-] 238475243 573664606 /nfs/dbraw/zinc/66/46/06/573664606.db2.gz YZFMZYTXEBAWPK-RNJXMRFFSA-N 0 0 187.239 0.068 10 0 ACAERN CNc1cc(=O)[nH]c(SC)n1 83824028 573664615 /nfs/dbraw/zinc/66/46/15/573664615.db2.gz BKZQFYYPULSYJC-UHFFFAOYSA-N 0 0 171.225 0.534 10 0 ACAERN C[C@@H](O)[C@](C)(O)c1ccccn1 238474972 573664619 /nfs/dbraw/zinc/66/46/19/573664619.db2.gz MXPAXMXVYSBSAV-APPZFPTMSA-N 0 0 167.208 0.670 10 0 ACAERN CCNC(=O)NCCOC1CC1 714995002 573664627 /nfs/dbraw/zinc/66/46/27/573664627.db2.gz DNGVQQWSFQHWNP-UHFFFAOYSA-N 0 0 172.228 0.485 10 0 ACAERN COCCOC(=O)[C@H]1CCC[C@H]1O 308416493 573664648 /nfs/dbraw/zinc/66/46/48/573664648.db2.gz NJPVVTMYUGORIH-JGVFFNPUSA-N 0 0 188.223 0.337 10 0 ACAERN Nc1cc([C@@H](C[NH3+])C(=O)[O-])ccc1F 259545328 573664760 /nfs/dbraw/zinc/66/47/60/573664760.db2.gz VKPWFHXBXHBPDA-ZCFIWIBFSA-N 0 0 198.197 0.535 10 0 ACAERN CCCC(=O)N1CCNC1=O 144545386 573664768 /nfs/dbraw/zinc/66/47/68/573664768.db2.gz LDNYYPXAVLSOAD-UHFFFAOYSA-N 0 0 156.185 0.338 10 0 ACAERN CCOC(=O)C(=O)Nc1cc[nH]c1 258863419 573664779 /nfs/dbraw/zinc/66/47/79/573664779.db2.gz QXDYHRKYBGUQBS-UHFFFAOYSA-N 0 0 182.179 0.516 10 0 ACAERN Cc1scnc1CS(C)(=O)=O 238474394 573664961 /nfs/dbraw/zinc/66/49/61/573664961.db2.gz AWZAQORCCXJUER-UHFFFAOYSA-N 0 0 191.277 0.996 10 0 ACAERN CC1(C)CCc2nn(CCO)c(N)c21 86870335 573664845 /nfs/dbraw/zinc/66/48/45/573664845.db2.gz RYNFRBDONYMZNQ-UHFFFAOYSA-N 0 0 195.266 0.681 10 0 ACAERN Cc1[nH]c(=O)c2c(c1O)COC2=O 238475189 573665898 /nfs/dbraw/zinc/66/58/98/573665898.db2.gz PITMJOMATDMMLI-UHFFFAOYSA-N 0 0 181.147 0.059 10 0 ACAERN C[C@@H]1Nc2c(N)nc(N)nc2N[C@@H]1C 144619910 573665914 /nfs/dbraw/zinc/66/59/14/573665914.db2.gz JSCPIPXAKRECOM-IUYQGCFVSA-N 0 0 194.242 0.255 10 0 ACAERN NOCC(=O)C1CCC1 257843784 573667729 /nfs/dbraw/zinc/66/77/29/573667729.db2.gz PEJGUNFLJNFJHW-UHFFFAOYSA-N 0 0 129.159 0.246 10 0 ACAERN C[C@H](O)[C@@H]1CCC1=O 238474232 573665800 /nfs/dbraw/zinc/66/58/00/573665800.db2.gz RSRUGMGSMVNGTQ-WHFBIAKZSA-N 0 0 114.144 0.346 10 0 ACAERN CCOC(=O)CC[C@@H]1OCC[C@H]1O 259546050 573665820 /nfs/dbraw/zinc/66/58/20/573665820.db2.gz GWKHWZOUGLPQLT-SFYZADRCSA-N 0 0 188.223 0.480 10 0 ACAERN COC[C@@H](O)c1ccnc(C)n1 124843808 573665821 /nfs/dbraw/zinc/66/58/21/573665821.db2.gz DFTPPKZHVLROIO-MRVPVSSYSA-N 0 0 168.196 0.465 10 0 ACAERN CCCn1ncc(CCO)c1OC 257844198 573665822 /nfs/dbraw/zinc/66/58/22/573665822.db2.gz AEHGVSZIPGXLOZ-UHFFFAOYSA-N 0 0 184.239 0.837 10 0 ACAERN CCCc1nc2c(=O)[nH]c(N)nc2[nH]1 83824679 573665851 /nfs/dbraw/zinc/66/58/51/573665851.db2.gz QCWGAFYSESSYLS-UHFFFAOYSA-N 0 0 193.210 0.181 10 0 ACAERN NC(=O)N1Cc2ccc(N)cc2C1 83824546 573665859 /nfs/dbraw/zinc/66/58/59/573665859.db2.gz UARRLAXWSJHOJL-UHFFFAOYSA-N 0 0 177.207 0.663 10 0 ACAERN NC1(C(=O)c2ncco2)CC1 144565996 573665939 /nfs/dbraw/zinc/66/59/39/573665939.db2.gz DJLOPXBYRNOAPP-UHFFFAOYSA-N 0 0 152.153 0.349 10 0 ACAERN C[C@H](O)[C@@H]1CCCCNC1=O 238474603 573665940 /nfs/dbraw/zinc/66/59/40/573665940.db2.gz QSVHXDCJASEGPW-BQBZGAKWSA-N 0 0 157.213 0.284 10 0 ACAERN COCCCc1c(N)cnn1C 258413499 573665970 /nfs/dbraw/zinc/66/59/70/573665970.db2.gz DGIPNYCGIZTQFX-UHFFFAOYSA-N 0 0 169.228 0.581 10 0 ACAERN Cn1cc(N)nc1N1CCCC1 257846620 573665978 /nfs/dbraw/zinc/66/59/78/573665978.db2.gz AJTGMKLKMZYVCB-UHFFFAOYSA-N 0 0 166.228 0.603 10 0 ACAERN C[C@@]1(C(N)=S)CSC(=O)N1 238476177 573666006 /nfs/dbraw/zinc/66/60/06/573666006.db2.gz GVPYWFGDXIUTQH-YFKPBYRVSA-N 0 0 176.266 0.488 10 0 ACAERN CCCNc1cc(=O)[nH]c(C)n1 83823875 573666015 /nfs/dbraw/zinc/66/60/15/573666015.db2.gz CQGNDEPGSLMSDA-UHFFFAOYSA-N 0 0 167.212 0.900 10 0 ACAERN CC(=O)N1C[C@@H](C)CCC1=O 238474761 573666023 /nfs/dbraw/zinc/66/60/23/573666023.db2.gz VJZLXXRYUYOQAR-LURJTMIESA-N 0 0 155.197 0.791 10 0 ACAERN CC[C@@H]1C[C@@H](C(=O)[O-])[NH2+]1 257843767 573666025 /nfs/dbraw/zinc/66/60/25/573666025.db2.gz PDHFWBBSBCLMPW-UHNVWZDZSA-N 0 0 129.159 0.212 10 0 ACAERN CCOc1cc(NC)nc(N)n1 83823768 573666047 /nfs/dbraw/zinc/66/60/47/573666047.db2.gz JYLJSNZTXLKELV-UHFFFAOYSA-N 0 0 168.200 0.499 10 0 ACAERN CC(C)Oc1cc(N)nc(N)n1 83824472 573666083 /nfs/dbraw/zinc/66/60/83/573666083.db2.gz NKJCJOBRTDCBJH-UHFFFAOYSA-N 0 0 168.200 0.428 10 0 ACAERN C[C@H]1C[NH2+]C[C@@H](CC(=O)[O-])S1 238474411 573666124 /nfs/dbraw/zinc/66/61/24/573666124.db2.gz HSWOTKZELLNMPZ-NTSWFWBYSA-N 0 0 175.253 0.555 10 0 ACAERN CN(N)C[C@@H](CO)c1ccccc1O 257843893 573666136 /nfs/dbraw/zinc/66/61/36/573666136.db2.gz MZSWEBNIXNFQDP-QMMMGPOBSA-N 0 0 196.250 0.274 10 0 ACAERN O=C([O-])CCC[NH+]1CC(O)(C2CC2)C1 308660893 573666164 /nfs/dbraw/zinc/66/61/64/573666164.db2.gz PUJXGNWSNMOVHJ-UHFFFAOYSA-N 0 0 199.250 0.308 10 0 ACAERN C[C@H](O)[C@@H]1COCC[C@@]1(C)O 238475319 573666202 /nfs/dbraw/zinc/66/62/02/573666202.db2.gz LPJFZMSQOFFVKE-BIIVOSGPSA-N 0 0 160.213 0.155 10 0 ACAERN CNc1nc(NC2CC2)nc(OC)n1 83823857 573666223 /nfs/dbraw/zinc/66/62/23/573666223.db2.gz MCGOOKJNGQJBJM-UHFFFAOYSA-N 0 0 195.226 0.496 10 0 ACAERN CC(=O)O[C@@H]1CCC(=O)N[C@H]1C 238474427 573666240 /nfs/dbraw/zinc/66/62/40/573666240.db2.gz WEADQYSKEMOQMJ-CAHLUQPWSA-N 0 0 171.196 0.217 10 0 ACAERN COCCNc1cnc(N)cn1 83824085 573666242 /nfs/dbraw/zinc/66/62/42/573666242.db2.gz KJUPXFIONCERBY-UHFFFAOYSA-N 0 0 168.200 0.117 10 0 ACAERN C[C@@H]1NC[C@H](C)S(=O)(=O)[C@H]1C 83823790 573666258 /nfs/dbraw/zinc/66/62/58/573666258.db2.gz PFHLGYWIFHJSQG-ACZMJKKPSA-N 0 0 177.269 0.170 10 0 ACAERN OC[C@@H]1NCCc2ccc(O)c(F)c21 75643944 573666310 /nfs/dbraw/zinc/66/63/10/573666310.db2.gz WBSYOOBLRIHNMF-ZETCQYMHSA-N 0 0 197.209 0.710 10 0 ACAERN C[C@@H]1Nc2nc[nH]c(=O)c2N[C@H]1C 144620140 573666330 /nfs/dbraw/zinc/66/63/30/573666330.db2.gz PLTWQEOGSOECQD-WHFBIAKZSA-N 0 0 180.211 0.384 10 0 ACAERN Nc1cnc(NC2CCOCC2)cn1 83824161 573666335 /nfs/dbraw/zinc/66/63/35/573666335.db2.gz DVLZTSLIGUSVJR-UHFFFAOYSA-N 0 0 194.238 0.650 10 0 ACAERN C[C@H]1Nc2nc[nH]c(=O)c2N[C@@H]1C 144620342 573666351 /nfs/dbraw/zinc/66/63/51/573666351.db2.gz PLTWQEOGSOECQD-RFZPGFLSSA-N 0 0 180.211 0.384 10 0 ACAERN Cc1ccc(C)c(-n2nnnc2N)c1 83824467 573666430 /nfs/dbraw/zinc/66/64/30/573666430.db2.gz QDBZOPHFBCKJEA-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CNc1nccc(N(C)C)n1 83823589 573666484 /nfs/dbraw/zinc/66/64/84/573666484.db2.gz SIFKWNSIUNPINJ-UHFFFAOYSA-N 0 0 152.201 0.584 10 0 ACAERN CCCC(=O)OC/C(C)=C1/CNC1=O 144538913 573666538 /nfs/dbraw/zinc/66/65/38/573666538.db2.gz YEHSHJQRRTVFDY-FPLPWBNLSA-N 0 0 197.234 0.776 10 0 ACAERN CC1(C)C[C@@](O)(C(N)=O)C(C)(C)O1 83824530 573666560 /nfs/dbraw/zinc/66/65/60/573666560.db2.gz IBZZBQGJBVSQOD-SECBINFHSA-N 0 0 187.239 0.180 10 0 ACAERN Cc1cc(=O)c([C@@H]([NH3+])CO)c[nH]1 238474390 573666577 /nfs/dbraw/zinc/66/65/77/573666577.db2.gz CGVMBVRMDYAKJB-ZETCQYMHSA-N 0 0 168.196 0.088 10 0 ACAERN CC(=O)[C@]1(F)CCCS(=O)(=O)C1 257844404 573666582 /nfs/dbraw/zinc/66/65/82/573666582.db2.gz NCYBZAZAXKZOPK-ZETCQYMHSA-N 0 0 194.227 0.492 10 0 ACAERN CCC1(CC)C(=O)N=C(NC)NC1=O 83823561 573666586 /nfs/dbraw/zinc/66/65/86/573666586.db2.gz DFNVUBRZUWQROD-UHFFFAOYSA-N 0 0 197.238 0.865 10 0 ACAERN C[C@]1(C(=O)NC(N)=O)CC=CCC1 238474221 573666597 /nfs/dbraw/zinc/66/65/97/573666597.db2.gz RGFNHYUWMIXRGM-VIFPVBQESA-N 0 0 182.223 0.928 10 0 ACAERN C[C@H](O)c1cnc2cnccn12 144538682 573666606 /nfs/dbraw/zinc/66/66/06/573666606.db2.gz CWURKAZVTVGQHY-LURJTMIESA-N 0 0 163.180 0.783 10 0 ACAERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(N)c1C 238476224 573666728 /nfs/dbraw/zinc/66/67/28/573666728.db2.gz BGTOORFHZSNEIH-SECBINFHSA-N 0 0 194.234 0.970 10 0 ACAERN CN(CCO)c1cc[nH]c1 258861597 573666735 /nfs/dbraw/zinc/66/67/35/573666735.db2.gz AEXSKZJHEHMHDT-UHFFFAOYSA-N 0 0 140.186 0.443 10 0 ACAERN NN[C@@H](N)c1cccc(F)c1 259546180 573666824 /nfs/dbraw/zinc/66/68/24/573666824.db2.gz UIROPSOZZBUIOW-SSDOTTSWSA-N 0 0 155.176 0.246 10 0 ACAERN Cc1ccsc1N(C)C(=O)C(N)=O 258862640 573666835 /nfs/dbraw/zinc/66/68/35/573666835.db2.gz YVNDHMAODXYEKK-UHFFFAOYSA-N 0 0 198.247 0.505 10 0 ACAERN C[C@H](O)[C@@H]1CS(=O)(=O)C=C1Cl 238475386 573666941 /nfs/dbraw/zinc/66/69/41/573666941.db2.gz BGPCHBJJDUCKQV-WHFBIAKZSA-N 0 0 196.655 0.492 10 0 ACAERN CCOC(=O)C(=O)N(C)c1cc[nH]c1 258857841 573666945 /nfs/dbraw/zinc/66/69/45/573666945.db2.gz QJUVBYHPNWZVRY-UHFFFAOYSA-N 0 0 196.206 0.541 10 0 ACAERN C[C@H](O)[C@H]1OC(C)(C)O[C@H]1C 144600539 573666996 /nfs/dbraw/zinc/66/69/96/573666996.db2.gz HCZCYFLJZJFFTN-LYFYHCNISA-N 0 0 160.213 0.907 10 0 ACAERN CN(CO)c1ccc2oc(=O)[nH]c2c1 258865226 573667735 /nfs/dbraw/zinc/66/77/35/573667735.db2.gz FXQMIHSBVZFJFV-UHFFFAOYSA-N 0 0 194.190 0.507 10 0 ACAERN CN(N)C[C@H](CO)c1ccccc1O 257843892 573667737 /nfs/dbraw/zinc/66/77/37/573667737.db2.gz MZSWEBNIXNFQDP-MRVPVSSYSA-N 0 0 196.250 0.274 10 0 ACAERN Cc1ccc(-n2nc(N)nc2N)cc1 83824544 573667720 /nfs/dbraw/zinc/66/77/20/573667720.db2.gz PXDKMFJFKKOYCE-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN CC1(CON)CC1 257844580 573667722 /nfs/dbraw/zinc/66/77/22/573667722.db2.gz PQUHIYSXVKYRCS-UHFFFAOYSA-N 0 0 101.149 0.677 10 0 ACAERN O=C1OCCN1[C@H]1CCCC[C@H]1O 144507826 573667724 /nfs/dbraw/zinc/66/77/24/573667724.db2.gz UNYBMCAGQXTKIQ-JGVFFNPUSA-N 0 0 185.223 0.742 10 0 ACAERN COC(=O)[C@H]1SCCC[C@@H]1O 259547018 573674518 /nfs/dbraw/zinc/67/45/18/573674518.db2.gz GXXFKDLZKNUWCE-WDSKDSINSA-N 0 0 176.237 0.416 10 0 ACAERN Cc1ccnc2cc(CO)nn12 238475558 573669998 /nfs/dbraw/zinc/66/99/98/573669998.db2.gz XATZDQGUNDTQDA-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN CC(C)c1nn[nH]c1[C@H]([NH3+])CC(=O)[O-] 214935718 573670007 /nfs/dbraw/zinc/67/00/07/573670007.db2.gz ZXSMDRFCYJPGOU-RXMQYKEDSA-N 0 0 198.226 0.403 10 0 ACAERN O=c1[n-]c(Cl)nc2c1CC[NH2+]CC2 259546775 573671407 /nfs/dbraw/zinc/67/14/07/573671407.db2.gz VWSYDLWTGRSCTO-UHFFFAOYSA-N 0 0 199.641 0.524 10 0 ACAERN Nc1nnnn1CC1CCCCC1 83824898 573672402 /nfs/dbraw/zinc/67/24/02/573672402.db2.gz XLWIOGXZDNIKDM-UHFFFAOYSA-N 0 0 181.243 0.836 10 0 ACAERN CC1(C)CCC[C@@H]1NC(=S)NN 86876450 573670964 /nfs/dbraw/zinc/67/09/64/573670964.db2.gz RDSKNQKVAQHVOV-LURJTMIESA-N 0 0 187.312 0.903 10 0 ACAERN Nc1cnnc(C[C@@H]2CCOC2)c1 259550111 573670969 /nfs/dbraw/zinc/67/09/69/573670969.db2.gz VSGKMLGOVYUGCR-ZETCQYMHSA-N 0 0 179.223 0.638 10 0 ACAERN CCCC(C)(C)CNC(=O)C(N)=O 258867121 573670976 /nfs/dbraw/zinc/67/09/76/573670976.db2.gz ZKZSEUGDRFHNTH-UHFFFAOYSA-N 0 0 186.255 0.414 10 0 ACAERN C[C@H]1C(=O)NC(=O)CC1(C)C 83825742 573672420 /nfs/dbraw/zinc/67/24/20/573672420.db2.gz WNLZQEUXAQCSNK-YFKPBYRVSA-N 0 0 155.197 0.695 10 0 ACAERN CCNC(=O)N(C)C[C@@H](C)COC 308412323 573669310 /nfs/dbraw/zinc/66/93/10/573669310.db2.gz MAUVPKGAWOPFMK-MRVPVSSYSA-N 0 0 188.271 0.930 10 0 ACAERN Nc1nnc(C(=O)NC2CC2)s1 83824845 573669343 /nfs/dbraw/zinc/66/93/43/573669343.db2.gz KXTRPCJDOPMVFE-UHFFFAOYSA-N 0 0 184.224 0.013 10 0 ACAERN CC(C)CCc1nnc(N)n1N 83825007 573669352 /nfs/dbraw/zinc/66/93/52/573669352.db2.gz YYLUFSMRNKOPDO-UHFFFAOYSA-N 0 0 169.232 0.163 10 0 ACAERN CC(=O)CCN(C)C(=O)C(C)(C)O 308410845 573669368 /nfs/dbraw/zinc/66/93/68/573669368.db2.gz LMRNMYHYEFRKJH-UHFFFAOYSA-N 0 0 187.239 0.195 10 0 ACAERN CCOC(=O)CC[C@@H]1OCC[C@@H]1O 259546051 573669392 /nfs/dbraw/zinc/66/93/92/573669392.db2.gz GWKHWZOUGLPQLT-YUMQZZPRSA-N 0 0 188.223 0.480 10 0 ACAERN Cc1cc(O)c(C(N)=O)c(O)c1N 238467182 573669398 /nfs/dbraw/zinc/66/93/98/573669398.db2.gz SNSVSMZGHQEFJN-UHFFFAOYSA-N 0 0 182.179 0.087 10 0 ACAERN CC1(C)CCC[C@H]1n1nnnc1C[NH3+] 86877821 573672599 /nfs/dbraw/zinc/67/25/99/573672599.db2.gz YEGMCDOEXVCEQL-SSDOTTSWSA-N 0 0 195.270 0.883 10 0 ACAERN CC(C)c1nn[nH]c1[C@@H]([NH3+])CC(=O)[O-] 214935767 573669431 /nfs/dbraw/zinc/66/94/31/573669431.db2.gz ZXSMDRFCYJPGOU-YFKPBYRVSA-N 0 0 198.226 0.403 10 0 ACAERN C[C@H](O)[C@@H]1C[C@@H](CO)O[C@@H]1C 238475651 573669504 /nfs/dbraw/zinc/66/95/04/573669504.db2.gz SFAGVEATDRABHJ-YWIQKCBGSA-N 0 0 160.213 0.153 10 0 ACAERN C[C@@]1(C(N)=O)N=C1c1ccccc1 238476027 573669513 /nfs/dbraw/zinc/66/95/13/573669513.db2.gz PVOLKKUUAMEJBB-SNVBAGLBSA-N 0 0 174.203 0.733 10 0 ACAERN NOCc1cc(F)cc2c1NC(=O)C2 258075715 573669544 /nfs/dbraw/zinc/66/95/44/573669544.db2.gz MRFJPMKNMNULHQ-UHFFFAOYSA-N 0 0 196.181 0.711 10 0 ACAERN Cc1c(C(C)C)[nH]c(=O)[nH]c1=O 83825767 573669575 /nfs/dbraw/zinc/66/95/75/573669575.db2.gz QAQSFJGQGFDLNW-UHFFFAOYSA-N 0 0 168.196 0.495 10 0 ACAERN CC[C@@H](O)[C@]1(C)CO1 144608031 573669612 /nfs/dbraw/zinc/66/96/12/573669612.db2.gz JOULHMRAPSKNHJ-RITPCOANSA-N 0 0 116.160 0.546 10 0 ACAERN CC(=O)[C@H](C)CC1OCCO1 238467005 573669654 /nfs/dbraw/zinc/66/96/54/573669654.db2.gz MAMOQPGWMKSJRI-ZCFIWIBFSA-N 0 0 158.197 0.975 10 0 ACAERN C[C@H](CO)CNc1noc(C2CC2)n1 308662045 573669673 /nfs/dbraw/zinc/66/96/73/573669673.db2.gz QPJLGHUDWYFZJE-LURJTMIESA-N 0 0 197.238 0.987 10 0 ACAERN Cc1nc(=O)n2c(c1Cl)NCC2 238475525 573669678 /nfs/dbraw/zinc/66/96/78/573669678.db2.gz LSVTWWHCTLMONU-UHFFFAOYSA-N 0 0 185.614 0.894 10 0 ACAERN Cc1ccc(CCN(C)C(=O)CO)o1 258865247 573669721 /nfs/dbraw/zinc/66/97/21/573669721.db2.gz OTGWCHDNBYEYDR-UHFFFAOYSA-N 0 0 197.234 0.581 10 0 ACAERN CC/C=C(\CO)COC 213475106 573669777 /nfs/dbraw/zinc/66/97/77/573669777.db2.gz OUICVTZMBXRDKB-QPJJXVBHSA-N 0 0 130.187 0.962 10 0 ACAERN C[C@H]1CCC[C@]2(C1)NC(=O)N(N)C2=O 238467045 573669780 /nfs/dbraw/zinc/66/97/80/573669780.db2.gz GXJZKSVPULXYOL-IMTBSYHQSA-N 0 0 197.238 0.361 10 0 ACAERN CC[C@@H](CO)C(=O)OC[C@H](C)OC 308411565 573669879 /nfs/dbraw/zinc/66/98/79/573669879.db2.gz LRVCHQDIDYXHAL-YUMQZZPRSA-N 0 0 190.239 0.583 10 0 ACAERN COc1nc(N)n(C(C)C)n1 86879649 573669886 /nfs/dbraw/zinc/66/98/86/573669886.db2.gz XVXWJHZPCXZQKW-UHFFFAOYSA-N 0 0 156.189 0.450 10 0 ACAERN CCONC[C@@H]1CCOCO1 83825846 573673652 /nfs/dbraw/zinc/67/36/52/573673652.db2.gz JRTRTKOWFUFECW-ZETCQYMHSA-N 0 0 161.201 0.291 10 0 ACAERN [NH3+][C@@H](CNc1ccccn1)CC(=O)[O-] 258863582 573670059 /nfs/dbraw/zinc/67/00/59/573670059.db2.gz HFRYSILMZWAZIB-SSDOTTSWSA-N 0 0 195.222 0.296 10 0 ACAERN COC(=O)CN(C)Cc1cc[nH]c1 258865515 573670075 /nfs/dbraw/zinc/67/00/75/573670075.db2.gz GBIZWGDYFUIQEB-UHFFFAOYSA-N 0 0 182.223 0.620 10 0 ACAERN [NH3+]CC1(c2ccccn2)CC(O)C1 83825650 573670100 /nfs/dbraw/zinc/67/01/00/573670100.db2.gz BWUJUSDMWZJCNW-UHFFFAOYSA-N 0 0 178.235 0.433 10 0 ACAERN C[C@H]1C[C@H]2CCCN2C(=O)N1 238475949 573670105 /nfs/dbraw/zinc/67/01/05/573670105.db2.gz BMHNDTAJVNSRLQ-NKWVEPMBSA-N 0 0 154.213 0.953 10 0 ACAERN CC[C@@H](C)n1nc(OC)nc1N 86879687 573670224 /nfs/dbraw/zinc/67/02/24/573670224.db2.gz ADZLVICQHPMKKC-RXMQYKEDSA-N 0 0 170.216 0.840 10 0 ACAERN C[C@]1(C2CCC2)OC[C@H](CO)O1 258869097 573673656 /nfs/dbraw/zinc/67/36/56/573673656.db2.gz TWPBUNKWJZHCSE-IUCAKERBSA-N 0 0 172.224 0.910 10 0 ACAERN COc1nc(N)n(C(C)(C)C)n1 86879567 573670142 /nfs/dbraw/zinc/67/01/42/573670142.db2.gz SZYZWLPNTZNMSW-UHFFFAOYSA-N 0 0 170.216 0.624 10 0 ACAERN CC(CO)(CO)C[C@H]1CCC[C@H]1O 308411221 573670157 /nfs/dbraw/zinc/67/01/57/573670157.db2.gz OMIPOAAJGCGMND-RKDXNWHRSA-N 0 0 188.267 0.528 10 0 ACAERN COCOc1coc(CO)cc1=O 86880360 573670162 /nfs/dbraw/zinc/67/01/62/573670162.db2.gz YKSFWTGWBNTOKK-UHFFFAOYSA-N 0 0 186.163 0.115 10 0 ACAERN CC(C)c1nn[nH]c1[C@@H](C[NH3+])C(=O)[O-] 214934705 573670175 /nfs/dbraw/zinc/67/01/75/573670175.db2.gz IXOPJABOCGMNFI-RXMQYKEDSA-N 0 0 198.226 0.055 10 0 ACAERN COC(=O)CN[C@H]1CCC(F)(F)C1 308412401 573673663 /nfs/dbraw/zinc/67/36/63/573673663.db2.gz PAZVZCKYZJSUMV-LURJTMIESA-N 0 0 193.193 0.937 10 0 ACAERN CCCOC(=O)C(=O)C1CC1 393644813 573670245 /nfs/dbraw/zinc/67/02/45/573670245.db2.gz CBMIGKZHPOJUPM-UHFFFAOYSA-N 0 0 156.181 0.919 10 0 ACAERN COc1nc(N)n(C2CCCC2)n1 86879664 573670252 /nfs/dbraw/zinc/67/02/52/573670252.db2.gz SOVMUHNZASKASA-UHFFFAOYSA-N 0 0 182.227 0.984 10 0 ACAERN COC1(OC)CCC[C@H]1O 144628388 573670255 /nfs/dbraw/zinc/67/02/55/573670255.db2.gz DRMHODXWXFVLIR-ZCFIWIBFSA-N 0 0 146.186 0.520 10 0 ACAERN COC(=O)[C@@H]1SCCC[C@@H]1O 259547009 573670264 /nfs/dbraw/zinc/67/02/64/573670264.db2.gz GXXFKDLZKNUWCE-NTSWFWBYSA-N 0 0 176.237 0.416 10 0 ACAERN Cc1noc([C@@H](C[NH3+])CC(=O)[O-])c1C 214930253 573670291 /nfs/dbraw/zinc/67/02/91/573670291.db2.gz OSVWHJLNHWGJCK-SSDOTTSWSA-N 0 0 198.222 0.808 10 0 ACAERN O=c1cc(-c2nccs2)[nH]c(=O)[nH]1 83825776 573670301 /nfs/dbraw/zinc/67/03/01/573670301.db2.gz AYCNRFGOLGOPLU-UHFFFAOYSA-N 0 0 195.203 0.599 10 0 ACAERN COc1ccc(N)c(N(C)CCO)c1 83825331 573670310 /nfs/dbraw/zinc/67/03/10/573670310.db2.gz GPMCDARPAVDWFH-UHFFFAOYSA-N 0 0 196.250 0.706 10 0 ACAERN O=C1OCC[C@H]1NCCC(F)(F)F 308412367 573670313 /nfs/dbraw/zinc/67/03/13/573670313.db2.gz OZSYYCHMLRDHNX-RXMQYKEDSA-N 0 0 197.156 0.844 10 0 ACAERN Cc1cc(-c2nc(N)n[nH]2)n(C)n1 83825712 573670315 /nfs/dbraw/zinc/67/03/15/573670315.db2.gz KJVZYNJAABZIOG-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN COC(=O)Cc1nc2ncccc2o1 259547343 573670335 /nfs/dbraw/zinc/67/03/35/573670335.db2.gz RJSJBXSBYZBWJI-UHFFFAOYSA-N 0 0 192.174 0.938 10 0 ACAERN C/C=C\[C@]1(O)C[C@@H]1CCO 215320299 573670348 /nfs/dbraw/zinc/67/03/48/573670348.db2.gz JPKPIVZYBHUJGY-ABXVWLFBSA-N 0 0 142.198 0.696 10 0 ACAERN Nc1cnnc(C[C@H]2CCOC2)c1 259550108 573670352 /nfs/dbraw/zinc/67/03/52/573670352.db2.gz VSGKMLGOVYUGCR-SSDOTTSWSA-N 0 0 179.223 0.638 10 0 ACAERN CC(CO)(CO)C[C@@H]1CCC[C@H]1O 308411219 573670405 /nfs/dbraw/zinc/67/04/05/573670405.db2.gz OMIPOAAJGCGMND-DTWKUNHWSA-N 0 0 188.267 0.528 10 0 ACAERN CC(=O)C1[C@@H](C)NC(=O)N[C@@H]1C 238466948 573670412 /nfs/dbraw/zinc/67/04/12/573670412.db2.gz HGCYUQFWWIOKLC-RFZPGFLSSA-N 0 0 170.212 0.281 10 0 ACAERN CCOC(=O)[C@H]1[C@@H]2CCC(=O)N[C@@H]21 144652027 573670413 /nfs/dbraw/zinc/67/04/13/573670413.db2.gz RZFMXUZMYLEVKL-GEVIPFJHSA-N 0 0 183.207 0.074 10 0 ACAERN Cc1cc(CCCO)oc(=O)c1 238476291 573670429 /nfs/dbraw/zinc/67/04/29/573670429.db2.gz AGJGSCRAQIJUIT-UHFFFAOYSA-N 0 0 168.192 0.873 10 0 ACAERN C[C@@H]1C(=O)NC(=O)CC1(C)C 83825741 573670436 /nfs/dbraw/zinc/67/04/36/573670436.db2.gz WNLZQEUXAQCSNK-RXMQYKEDSA-N 0 0 155.197 0.695 10 0 ACAERN NC(=O)CCOC(=O)C1CC=CC1 308411081 573670446 /nfs/dbraw/zinc/67/04/46/573670446.db2.gz OITWXFYUJPMOJG-UHFFFAOYSA-N 0 0 183.207 0.371 10 0 ACAERN Cc1ncc(Cl)c(CO)n1 238475738 573670479 /nfs/dbraw/zinc/67/04/79/573670479.db2.gz HISRXGUWIQLPEM-UHFFFAOYSA-N 0 0 158.588 0.931 10 0 ACAERN CC(=O)C1[C@H](C)NC(=O)N[C@H]1C 238475661 573670504 /nfs/dbraw/zinc/67/05/04/573670504.db2.gz HGCYUQFWWIOKLC-WHFBIAKZSA-N 0 0 170.212 0.281 10 0 ACAERN Cc1ccc(NC[C@@H]([NH3+])CC(=O)[O-])o1 258871509 573670516 /nfs/dbraw/zinc/67/05/16/573670516.db2.gz HVXYEQFQDPVGCG-ZETCQYMHSA-N 0 0 198.222 0.802 10 0 ACAERN CN(C#N)CCNC(=O)OC(C)(C)C 144690342 573670520 /nfs/dbraw/zinc/67/05/20/573670520.db2.gz WOECTIJUBTYWDM-UHFFFAOYSA-N 0 0 199.254 0.924 10 0 ACAERN C1CC[C@@H](c2nnns2)NC1 259546680 573670534 /nfs/dbraw/zinc/67/05/34/573670534.db2.gz SZHJTTVKYQQJEX-YFKPBYRVSA-N 0 0 170.241 0.748 10 0 ACAERN COc1nc(N)n(-c2ccccc2)n1 86879493 573670536 /nfs/dbraw/zinc/67/05/36/573670536.db2.gz FTDAFBSUKWCCSZ-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN C[C@@H](O)[C@H]1CC(N(C)C)=NC(=O)N1C 238466929 573670555 /nfs/dbraw/zinc/67/05/55/573670555.db2.gz XQZUZDRILPBEAK-RNFRBKRXSA-N 0 0 199.254 0.151 10 0 ACAERN COC(=O)[C@@H]1SCCC[C@H]1O 259547011 573670566 /nfs/dbraw/zinc/67/05/66/573670566.db2.gz GXXFKDLZKNUWCE-PHDIDXHHSA-N 0 0 176.237 0.416 10 0 ACAERN COC(=O)C(C)(C)C(=O)NC1CC1 258870681 573670567 /nfs/dbraw/zinc/67/05/67/573670567.db2.gz ZMBWGDZBYGNRST-UHFFFAOYSA-N 0 0 185.223 0.464 10 0 ACAERN CC[C@H](CO)C(=O)OC[C@H](C)OC 308411560 573670607 /nfs/dbraw/zinc/67/06/07/573670607.db2.gz LRVCHQDIDYXHAL-JGVFFNPUSA-N 0 0 190.239 0.583 10 0 ACAERN Cc1oncc1[C@@H]1CNC(=O)C1 238467088 573670644 /nfs/dbraw/zinc/67/06/44/573670644.db2.gz VBONCJBXUQDWGL-LURJTMIESA-N 0 0 166.180 0.587 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)N(C)C)C1=O 238475587 573670670 /nfs/dbraw/zinc/67/06/70/573670670.db2.gz GJUMVRHCHSWUAO-NKWVEPMBSA-N 0 0 169.224 0.690 10 0 ACAERN CCCc1[nH]c(=O)[nH]c(=O)c1CC 83825732 573673687 /nfs/dbraw/zinc/67/36/87/573673687.db2.gz ABUVCBNICRNIAV-UHFFFAOYSA-N 0 0 182.223 0.578 10 0 ACAERN COc1nc(C=O)nc2c1COCC2 257845809 573670679 /nfs/dbraw/zinc/67/06/79/573670679.db2.gz NPELASYIYPOPLT-UHFFFAOYSA-N 0 0 194.190 0.370 10 0 ACAERN CC[C@@H](CO)C12OCC(CO1)CO2 259547433 573670681 /nfs/dbraw/zinc/67/06/81/573670681.db2.gz RLNHKPPSANTDMY-MGURRDGZSA-N 0 0 188.223 0.352 10 0 ACAERN CCc1nn[nH]c1[C@@H]([NH3+])CCC(=O)[O-] 214935574 573670710 /nfs/dbraw/zinc/67/07/10/573670710.db2.gz IQKNGHKXAMQZLM-YFKPBYRVSA-N 0 0 198.226 0.232 10 0 ACAERN COc1cc(OC)c(CN(C)O)cn1 214930130 573670738 /nfs/dbraw/zinc/67/07/38/573670738.db2.gz IIEGAIFJRYRSGJ-UHFFFAOYSA-N 0 0 198.222 0.920 10 0 ACAERN COC(=O)CCC(=O)[C@H]1CCOC1 43368623 573670755 /nfs/dbraw/zinc/67/07/55/573670755.db2.gz IBTSUWBXSAYYBE-ZETCQYMHSA-N 0 0 186.207 0.545 10 0 ACAERN CC(C)[C@@H]1CC(=O)NC(=O)[C@@H]1C 83825758 573673728 /nfs/dbraw/zinc/67/37/28/573673728.db2.gz IDTIGPZCMQIYCG-RQJHMYQMSA-N 0 0 169.224 0.941 10 0 ACAERN CC(C)[C@H]1CC(=O)NC(=O)[C@H]1C 83825761 573670757 /nfs/dbraw/zinc/67/07/57/573670757.db2.gz IDTIGPZCMQIYCG-NKWVEPMBSA-N 0 0 169.224 0.941 10 0 ACAERN CCn1c(Cl)cc(=O)[nH]c1=O 144680681 573670778 /nfs/dbraw/zinc/67/07/78/573670778.db2.gz AUZDDWXOULWCSE-UHFFFAOYSA-N 0 0 174.587 0.210 10 0 ACAERN Cc1noc([C@H](C[NH3+])CC(=O)[O-])c1C 214930202 573670780 /nfs/dbraw/zinc/67/07/80/573670780.db2.gz OSVWHJLNHWGJCK-ZETCQYMHSA-N 0 0 198.222 0.808 10 0 ACAERN CC[C@H](C(N)=O)N1CC(C(F)F)C1 308410810 573670793 /nfs/dbraw/zinc/67/07/93/573670793.db2.gz LKCUHSGSYLOXGE-ZCFIWIBFSA-N 0 0 192.209 0.447 10 0 ACAERN CC[C@H](O)[C@H](C)CC(=O)OC 43370054 573670808 /nfs/dbraw/zinc/67/08/08/573670808.db2.gz UBHFKBNYXIWEDP-RQJHMYQMSA-N 0 0 160.213 0.957 10 0 ACAERN CC(C)[C@H](C)OC(=O)C=O 144627130 573670838 /nfs/dbraw/zinc/67/08/38/573670838.db2.gz ICIRQFCKEWCYGT-LURJTMIESA-N 0 0 144.170 0.773 10 0 ACAERN CCOC(=O)[C@@H](C)[C@@H](O)C(F)F 238300086 573670864 /nfs/dbraw/zinc/67/08/64/573670864.db2.gz BVWGVQXCNAWLLV-CRCLSJGQSA-N 0 0 182.166 0.812 10 0 ACAERN CC1N=C(C[C@H](O)CO)SC1=O 144626402 573670882 /nfs/dbraw/zinc/67/08/82/573670882.db2.gz MILWSJMJNQGIMT-YFKPBYRVSA-N 0 0 189.236 0.053 10 0 ACAERN C[C@@H](O)[C@]1(C)CCC(=O)N1 238475571 573670896 /nfs/dbraw/zinc/67/08/96/573670896.db2.gz LNAYVDRGYGEPDG-VDTYLAMSSA-N 0 0 143.186 0.036 10 0 ACAERN CCC(CC)n1nnnc1N 83824875 573670911 /nfs/dbraw/zinc/67/09/11/573670911.db2.gz LNLQRQIFALHSKZ-UHFFFAOYSA-N 0 0 155.205 0.616 10 0 ACAERN CCn1nnc([C@H]([NH3+])CC(=O)[O-])c1C 214935835 573670916 /nfs/dbraw/zinc/67/09/16/573670916.db2.gz SPACAMHKTQFMTB-ZCFIWIBFSA-N 0 0 198.226 0.081 10 0 ACAERN CCOc1nc(N)n(CC)n1 86879656 573670922 /nfs/dbraw/zinc/67/09/22/573670922.db2.gz MRMNDAKSWIDAAV-UHFFFAOYSA-N 0 0 156.189 0.279 10 0 ACAERN NC(=O)C1=C(C2CCCC2)NC(=O)C1 215319894 573671002 /nfs/dbraw/zinc/67/10/02/573671002.db2.gz SMRQBZASQLARGR-UHFFFAOYSA-N 0 0 194.234 0.436 10 0 ACAERN C[C@@H](CO)CNc1noc(C2CC2)n1 308662046 573671018 /nfs/dbraw/zinc/67/10/18/573671018.db2.gz QPJLGHUDWYFZJE-ZCFIWIBFSA-N 0 0 197.238 0.987 10 0 ACAERN O=C1OCC[C@@H]1NCCC(F)(F)F 308412368 573671026 /nfs/dbraw/zinc/67/10/26/573671026.db2.gz OZSYYCHMLRDHNX-YFKPBYRVSA-N 0 0 197.156 0.844 10 0 ACAERN CCOC(=O)c1c(C)n(C)oc1=NC 308411668 573671061 /nfs/dbraw/zinc/67/10/61/573671061.db2.gz GDGWKYPJRBVQEZ-UHFFFAOYSA-N 0 0 198.222 0.634 10 0 ACAERN Cc1cnoc1[C@@H](C[NH3+])CCC(=O)[O-] 214930376 573671086 /nfs/dbraw/zinc/67/10/86/573671086.db2.gz JMNLLMLHOMJEPE-SSDOTTSWSA-N 0 0 198.222 0.890 10 0 ACAERN C[C@@]1(c2cccnc2)OC[C@@H](CO)O1 258869254 573671119 /nfs/dbraw/zinc/67/11/19/573671119.db2.gz TWXOKJMXZMJOJO-NXEZZACHSA-N 0 0 195.218 0.662 10 0 ACAERN CC(=O)[C@]1(C)CO[C@@H](O)[C@@H]1C 238467289 573671135 /nfs/dbraw/zinc/67/11/35/573671135.db2.gz RGTQXVCICDSLGO-UIISKDMLSA-N 0 0 158.197 0.566 10 0 ACAERN CC[C@H](C)[NH2+]C1(C(=O)[O-])CC1 83833666 573671155 /nfs/dbraw/zinc/67/11/55/573671155.db2.gz QIDUWGQQRBQPDL-LURJTMIESA-N 0 0 157.213 0.992 10 0 ACAERN C[C@@]1(C2CCC2)OC[C@H](CO)O1 258869085 573671163 /nfs/dbraw/zinc/67/11/63/573671163.db2.gz TWPBUNKWJZHCSE-DTWKUNHWSA-N 0 0 172.224 0.910 10 0 ACAERN CC(=O)CC1=NC[C@H](C)O1 238467203 573671180 /nfs/dbraw/zinc/67/11/80/573671180.db2.gz UHRZGAGHYLMMPI-LURJTMIESA-N 0 0 141.170 0.783 10 0 ACAERN Cc1cc(O)c(C(N)=O)c(O)c1 238467128 573671212 /nfs/dbraw/zinc/67/12/12/573671212.db2.gz RPEZSOAMOVNIOP-UHFFFAOYSA-N 0 0 167.164 0.505 10 0 ACAERN COc1cccc(F)c1C(=O)CN 83826214 573671224 /nfs/dbraw/zinc/67/12/24/573671224.db2.gz NBZQZENJGYZKBO-UHFFFAOYSA-N 0 0 183.182 0.976 10 0 ACAERN O=c1[nH]cnc(C(F)(F)F)c1CO 144670949 573671255 /nfs/dbraw/zinc/67/12/55/573671255.db2.gz NDHWYAVFYRSJBG-UHFFFAOYSA-N 0 0 194.112 0.281 10 0 ACAERN CC(=O)[C@]1(C)C(=O)O[C@@H](O)[C@@H]1C 238467157 573671274 /nfs/dbraw/zinc/67/12/74/573671274.db2.gz WJIULMXHHXLCLC-CVTKMRTPSA-N 0 0 172.180 0.093 10 0 ACAERN COC(=O)[C@H]1[C@@H](C)C12COC2 259617284 573671281 /nfs/dbraw/zinc/67/12/81/573671281.db2.gz NHDZTHJNKSFSSI-PHDIDXHHSA-N 0 0 156.181 0.442 10 0 ACAERN Cc1ccc(Cn2nnnc2N)cc1 83824933 573671297 /nfs/dbraw/zinc/67/12/97/573671297.db2.gz BFECMMTUKZYIKE-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN O=c1cc(CO)occ1OC(F)F 86880241 573671299 /nfs/dbraw/zinc/67/12/99/573671299.db2.gz XQHZHNMWIKYNOO-UHFFFAOYSA-N 0 0 192.117 0.734 10 0 ACAERN CC(=O)COC(=O)OCC(C)=O 78138650 573671307 /nfs/dbraw/zinc/67/13/07/573671307.db2.gz FGMQDRKABNFVEY-UHFFFAOYSA-N 0 0 174.152 0.318 10 0 ACAERN CC(C)c1nn[nH]c1[C@H](C[NH3+])C(=O)[O-] 214934753 573671341 /nfs/dbraw/zinc/67/13/41/573671341.db2.gz IXOPJABOCGMNFI-YFKPBYRVSA-N 0 0 198.226 0.055 10 0 ACAERN C[C@@]1(CCO)C=CNC(=O)C1 238475641 573671348 /nfs/dbraw/zinc/67/13/48/573671348.db2.gz KJJRCVQNAGMHNH-QMMMGPOBSA-N 0 0 155.197 0.409 10 0 ACAERN C/C=C/Cn1cc(C)c(=O)[nH]c1=O 83825740 573671367 /nfs/dbraw/zinc/67/13/67/573671367.db2.gz PXVSIJDONRUUMK-ONEGZZNKSA-N 0 0 180.207 0.421 10 0 ACAERN CCC(C)(C)N1CC(=O)NC1=O 83825768 573671434 /nfs/dbraw/zinc/67/14/34/573671434.db2.gz ZNKFFMZABWGSDR-UHFFFAOYSA-N 0 0 170.212 0.727 10 0 ACAERN CCn1cc([C@H]([NH3+])CCC(=O)[O-])nn1 214935645 573671444 /nfs/dbraw/zinc/67/14/44/573671444.db2.gz TXAHERXBJQSCEO-ZCFIWIBFSA-N 0 0 198.226 0.163 10 0 ACAERN C[C@@]1(C2CCC2)OC[C@@H](CO)O1 258869109 573671448 /nfs/dbraw/zinc/67/14/48/573671448.db2.gz TWPBUNKWJZHCSE-RKDXNWHRSA-N 0 0 172.224 0.910 10 0 ACAERN CC[C@H](C)NC(=O)C1(CO)CC1 258867351 573671459 /nfs/dbraw/zinc/67/14/59/573671459.db2.gz ZFGPWZYQNJQJJV-ZETCQYMHSA-N 0 0 171.240 0.674 10 0 ACAERN CCCn1nc(OC)nc1N 86879659 573671471 /nfs/dbraw/zinc/67/14/71/573671471.db2.gz JZMAUDSCZDASQG-UHFFFAOYSA-N 0 0 156.189 0.279 10 0 ACAERN CC(C)[C@@H]1CC(=O)NC(=O)[C@H]1C 83825759 573671495 /nfs/dbraw/zinc/67/14/95/573671495.db2.gz IDTIGPZCMQIYCG-BQBZGAKWSA-N 0 0 169.224 0.941 10 0 ACAERN CN[C@H](c1ccc(C)o1)[C@@H]([NH3+])C(=O)[O-] 259547421 573671514 /nfs/dbraw/zinc/67/15/14/573671514.db2.gz VPRQFZJBCPRWQA-HTQZYQBOSA-N 0 0 198.222 0.260 10 0 ACAERN COc1nc(N)n([C@H](C)C2CC2)n1 86879706 573671597 /nfs/dbraw/zinc/67/15/97/573671597.db2.gz MMFRCENYPITFTO-RXMQYKEDSA-N 0 0 182.227 0.840 10 0 ACAERN CCONC[C@H]1CCOCO1 83825847 573671622 /nfs/dbraw/zinc/67/16/22/573671622.db2.gz JRTRTKOWFUFECW-SSDOTTSWSA-N 0 0 161.201 0.291 10 0 ACAERN COc1cccc(F)c1CNN 83826096 573671633 /nfs/dbraw/zinc/67/16/33/573671633.db2.gz ZXWSDCPIZXFRQH-UHFFFAOYSA-N 0 0 170.187 0.798 10 0 ACAERN CN[C@H](c1ccc(C)o1)[C@H]([NH3+])C(=O)[O-] 259547424 573671635 /nfs/dbraw/zinc/67/16/35/573671635.db2.gz VPRQFZJBCPRWQA-JGVFFNPUSA-N 0 0 198.222 0.260 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C)C12COC2 259617289 573671637 /nfs/dbraw/zinc/67/16/37/573671637.db2.gz NHDZTHJNKSFSSI-RITPCOANSA-N 0 0 156.181 0.442 10 0 ACAERN CC(C)(C)NC(=O)C1(CO)CC1 258870906 573671652 /nfs/dbraw/zinc/67/16/52/573671652.db2.gz ZORNSFWAARAOFS-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN COC(=O)C1(c2ncoc2C)COC1 259546646 573671706 /nfs/dbraw/zinc/67/17/06/573671706.db2.gz BIGWCWVHYZBTGG-UHFFFAOYSA-N 0 0 197.190 0.424 10 0 ACAERN CC(C)NC(=O)C1(CO)CCC1 258859935 573671716 /nfs/dbraw/zinc/67/17/16/573671716.db2.gz YOBZIGQVAXCTOX-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@]1(C(N)=O)CCC[C@@]1(C)C(N)=O 238475752 573671719 /nfs/dbraw/zinc/67/17/19/573671719.db2.gz KDGDNKPQZQKUHA-DTORHVGOSA-N 0 0 184.239 0.154 10 0 ACAERN CON(CCO)c1cc(C)ncn1 308412312 573671720 /nfs/dbraw/zinc/67/17/20/573671720.db2.gz MAELDBYJFOSHNF-UHFFFAOYSA-N 0 0 183.211 0.145 10 0 ACAERN Cc1ccc(C)n1CCNC=O 144674159 573671748 /nfs/dbraw/zinc/67/17/48/573671748.db2.gz SLLDKNQZTAGCBC-UHFFFAOYSA-N 0 0 166.224 0.851 10 0 ACAERN COc1nc(N)n([C@@H](C)C2CC2)n1 86879704 573671749 /nfs/dbraw/zinc/67/17/49/573671749.db2.gz MMFRCENYPITFTO-YFKPBYRVSA-N 0 0 182.227 0.840 10 0 ACAERN Cc1ncc2c(n1)NC(=O)N[C@@H]2C 238467328 573671754 /nfs/dbraw/zinc/67/17/54/573671754.db2.gz YNGAYMRBZPDNPM-SCSAIBSYSA-N 0 0 178.195 0.981 10 0 ACAERN C[C@H](O)C(=O)Nc1ccc[nH]1 258867915 573671756 /nfs/dbraw/zinc/67/17/56/573671756.db2.gz OYCZLNVAMFZFRE-YFKPBYRVSA-N 0 0 154.169 0.334 10 0 ACAERN Cn1c([N+](=O)[O-])cnc1CC#N 144647653 573671766 /nfs/dbraw/zinc/67/17/66/573671766.db2.gz LLXSJOQZWRZOSI-UHFFFAOYSA-N 0 0 166.140 0.394 10 0 ACAERN Cc1cc(-c2nc(N)n[nH]2)no1 83825711 573671786 /nfs/dbraw/zinc/67/17/86/573671786.db2.gz JWITUNLMFAMVAP-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN O=C(CCO)NCCc1cc[nH]c1 258859705 573671787 /nfs/dbraw/zinc/67/17/87/573671787.db2.gz OLWMHRPASGODKV-UHFFFAOYSA-N 0 0 182.223 0.056 10 0 ACAERN COC(=O)[C@@H]1[C@H](C)C12COC2 259617292 573671802 /nfs/dbraw/zinc/67/18/02/573671802.db2.gz NHDZTHJNKSFSSI-WDSKDSINSA-N 0 0 156.181 0.442 10 0 ACAERN CC1=NO[C@]2(C)NC(=O)N[C@@H](C)[C@@H]12 238476032 573671816 /nfs/dbraw/zinc/67/18/16/573671816.db2.gz YKDONSBYJJQJSN-WSDOSGOUSA-N 0 0 183.211 0.426 10 0 ACAERN COCCc1nnc2c(O)cccn12 258077452 573671819 /nfs/dbraw/zinc/67/18/19/573671819.db2.gz DSKNPIWYYXAAKX-UHFFFAOYSA-N 0 0 193.206 0.624 10 0 ACAERN Cc1cc(C)n(-c2ccnc(N)n2)n1 83824965 573671836 /nfs/dbraw/zinc/67/18/36/573671836.db2.gz RDRXMJGJHFTINP-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC[C@@H](C)[NH2+]C1(C(=O)[O-])CC1 83833664 573671852 /nfs/dbraw/zinc/67/18/52/573671852.db2.gz QIDUWGQQRBQPDL-ZCFIWIBFSA-N 0 0 157.213 0.992 10 0 ACAERN CC(=O)O[C@@H]1C(=O)N[C@@H]1C=C(C)C 144662612 573673869 /nfs/dbraw/zinc/67/38/69/573673869.db2.gz DKSNRNCQYLULKW-SFYZADRCSA-N 0 0 183.207 0.383 10 0 ACAERN C[N@@H+]1CC[C@@H](CCS(=O)(=O)[O-])C1 259617316 573671872 /nfs/dbraw/zinc/67/18/72/573671872.db2.gz DYRZQPOEDKNQDM-ZETCQYMHSA-N 0 0 193.268 0.216 10 0 ACAERN CCCn1ncnc1C=C1C[NH2+]C1 86881865 573671881 /nfs/dbraw/zinc/67/18/81/573671881.db2.gz JBWREUKLVPUUQS-UHFFFAOYSA-N 0 0 178.239 0.675 10 0 ACAERN OCCc1nc([C@H]2CCCO2)no1 258078774 573671949 /nfs/dbraw/zinc/67/19/49/573671949.db2.gz QVTKTOVCSJXVHM-ZCFIWIBFSA-N 0 0 184.195 0.456 10 0 ACAERN CC[C@@H](C(N)=O)N1CC(C(F)F)C1 308410809 573671951 /nfs/dbraw/zinc/67/19/51/573671951.db2.gz LKCUHSGSYLOXGE-LURJTMIESA-N 0 0 192.209 0.447 10 0 ACAERN Cc1nccc([C@@H](O)[C@@H]2CCOC2)n1 124856124 573671960 /nfs/dbraw/zinc/67/19/60/573671960.db2.gz WYIHRNMCFOEECZ-SCZZXKLOSA-N 0 0 194.234 0.855 10 0 ACAERN CCOc1nc(N)n(C(C)C)n1 86879651 573671974 /nfs/dbraw/zinc/67/19/74/573671974.db2.gz HGLIJNMUJGUBAW-UHFFFAOYSA-N 0 0 170.216 0.840 10 0 ACAERN CC(=O)CN(C)c1ncc(C)cn1 259546843 573671996 /nfs/dbraw/zinc/67/19/96/573671996.db2.gz TVZDTGRYSJSQQB-UHFFFAOYSA-N 0 0 179.223 0.810 10 0 ACAERN C[C@]1(CCO)COC(=O)C1 238475869 573671999 /nfs/dbraw/zinc/67/19/99/573671999.db2.gz ZGNPEADJDPVVKK-SSDOTTSWSA-N 0 0 144.170 0.322 10 0 ACAERN CC1(C)CCC[C@H]1NC(=S)NN 86876452 573672005 /nfs/dbraw/zinc/67/20/05/573672005.db2.gz RDSKNQKVAQHVOV-ZCFIWIBFSA-N 0 0 187.312 0.903 10 0 ACAERN Cc1cnoc1[C@H](C[NH3+])CCC(=O)[O-] 214930324 573672010 /nfs/dbraw/zinc/67/20/10/573672010.db2.gz JMNLLMLHOMJEPE-ZETCQYMHSA-N 0 0 198.222 0.890 10 0 ACAERN C/C=C/[C@@H](O)[C@H](C)CO 144642134 573672014 /nfs/dbraw/zinc/67/20/14/573672014.db2.gz PIMHDOZTZVCKAW-KYNVUQBWSA-N 0 0 130.187 0.552 10 0 ACAERN CC(CO)(CO)C[C@@H]1CCC[C@@H]1O 308411220 573672027 /nfs/dbraw/zinc/67/20/27/573672027.db2.gz OMIPOAAJGCGMND-IUCAKERBSA-N 0 0 188.267 0.528 10 0 ACAERN CC[C@H](C)n1nc(OC)nc1N 86879690 573672028 /nfs/dbraw/zinc/67/20/28/573672028.db2.gz ADZLVICQHPMKKC-YFKPBYRVSA-N 0 0 170.216 0.840 10 0 ACAERN CC(CO)(CO)C[C@H]1CCC[C@@H]1O 308411218 573672038 /nfs/dbraw/zinc/67/20/38/573672038.db2.gz OMIPOAAJGCGMND-BDAKNGLRSA-N 0 0 188.267 0.528 10 0 ACAERN COc1ccc(C(N)=[NH2+])c([O-])c1 83825289 573672158 /nfs/dbraw/zinc/67/21/58/573672158.db2.gz SRRIJEBDRWNBAD-UHFFFAOYSA-N 0 0 166.180 0.685 10 0 ACAERN COc1cc2c(cc1O)NC(=O)CO2 257846646 573672103 /nfs/dbraw/zinc/67/21/03/573672103.db2.gz NUXOFAYKMJAGMR-UHFFFAOYSA-N 0 0 195.174 0.732 10 0 ACAERN CN1C(=O)O[C@H](C2CC2)[C@@H]1CO 258078030 573672104 /nfs/dbraw/zinc/67/21/04/573672104.db2.gz HXSRFHVJYKRBCD-NKWVEPMBSA-N 0 0 171.196 0.208 10 0 ACAERN C[C@]1(C2CCC2)OC[C@@H](CO)O1 258869074 573672110 /nfs/dbraw/zinc/67/21/10/573672110.db2.gz TWPBUNKWJZHCSE-BDAKNGLRSA-N 0 0 172.224 0.910 10 0 ACAERN COC(=O)C[C@H]1SCCC1=O 198443484 573672134 /nfs/dbraw/zinc/67/21/34/573672134.db2.gz GYVPNJCCKHWOMD-ZCFIWIBFSA-N 0 0 174.221 0.624 10 0 ACAERN C[C@H]1C[NH2+]C[C@H](CC(=O)[O-])S1 238476324 573672149 /nfs/dbraw/zinc/67/21/49/573672149.db2.gz HSWOTKZELLNMPZ-WDSKDSINSA-N 0 0 175.253 0.555 10 0 ACAERN Nc1nnc(Cn2cccn2)s1 83825273 573672205 /nfs/dbraw/zinc/67/22/05/573672205.db2.gz DZASBQIDTSKNEY-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN C(=Cc1nnon1)c1c[nH]cn1 144629558 573672207 /nfs/dbraw/zinc/67/22/07/573672207.db2.gz RDOWDEOMTHHPHO-OWOJBTEDSA-N 0 0 163.140 0.358 10 0 ACAERN C[C@]1(c2cc(C(=O)[O-])n[nH]2)CCC[NH2+]1 258077253 573672208 /nfs/dbraw/zinc/67/22/08/573672208.db2.gz MBFIQGVFAGRJJA-SECBINFHSA-N 0 0 195.222 0.707 10 0 ACAERN CC(=O)[C@]1(O)CCCCOC1=O 144679873 573672246 /nfs/dbraw/zinc/67/22/46/573672246.db2.gz SPANSLIRLKKDED-MRVPVSSYSA-N 0 0 172.180 0.034 10 0 ACAERN C[N@@H+]1CC[C@H](CCS(=O)(=O)[O-])C1 259617302 573672278 /nfs/dbraw/zinc/67/22/78/573672278.db2.gz DYRZQPOEDKNQDM-SSDOTTSWSA-N 0 0 193.268 0.216 10 0 ACAERN CSc1cnn(CCO)c1N 83825457 573672327 /nfs/dbraw/zinc/67/23/27/573672327.db2.gz WNKSOUGUTBSONK-UHFFFAOYSA-N 0 0 173.241 0.180 10 0 ACAERN Cc1cc(S(C)(=O)=O)ncc1N 83825575 573672392 /nfs/dbraw/zinc/67/23/92/573672392.db2.gz WUBYNMSQVOSTHI-UHFFFAOYSA-N 0 0 186.236 0.376 10 0 ACAERN CCc1nn(C)c(C(=O)N(C)C)c1N 83825627 573672396 /nfs/dbraw/zinc/67/23/96/573672396.db2.gz JXMGVTZUVKAPEF-UHFFFAOYSA-N 0 0 196.254 0.267 10 0 ACAERN OCCc1nc([C@H]2CCCOC2)no1 258078437 573672446 /nfs/dbraw/zinc/67/24/46/573672446.db2.gz QSFDELAPMJTDEO-ZETCQYMHSA-N 0 0 198.222 0.498 10 0 ACAERN Cc1[nH]c(=O)ncc1CCO 257846765 573672447 /nfs/dbraw/zinc/67/24/47/573672447.db2.gz AOCAXVPJOZUZLY-UHFFFAOYSA-N 0 0 154.169 0.025 10 0 ACAERN CCn1cc(C[NH2+]C)nc1C(=O)[O-] 258077794 573672452 /nfs/dbraw/zinc/67/24/52/573672452.db2.gz HFOUGKLJKLVSPZ-UHFFFAOYSA-N 0 0 183.211 0.321 10 0 ACAERN C[C@@H](NCC=CCO)c1cc[nH]n1 717526007 573672471 /nfs/dbraw/zinc/67/24/71/573672471.db2.gz SRXUUEXDXTVEJC-YAJNLLPGSA-N 0 0 181.239 0.609 10 0 ACAERN [NH3+]Cc1c(F)cccc1-n1cncn1 83825655 573672478 /nfs/dbraw/zinc/67/24/78/573672478.db2.gz ICPPKDCZCASQAK-UHFFFAOYSA-N 0 0 192.197 0.865 10 0 ACAERN C[C@H](C[NH+](C)C)n1cncc1C=O 130726897 573672485 /nfs/dbraw/zinc/67/24/85/573672485.db2.gz IUYMMYPPVOOYRQ-MRVPVSSYSA-N 0 0 181.239 0.818 10 0 ACAERN COC(=O)CCC(=O)[C@@H]1CCOC1 43368622 573672499 /nfs/dbraw/zinc/67/24/99/573672499.db2.gz IBTSUWBXSAYYBE-SSDOTTSWSA-N 0 0 186.207 0.545 10 0 ACAERN C[C@H]1CCC(=O)[C@@H](O)[C@@H]1C 238475702 573672512 /nfs/dbraw/zinc/67/25/12/573672512.db2.gz AWXQUYFJBCJRCJ-BBVRLYRLSA-N 0 0 142.198 0.982 10 0 ACAERN CCn1nc(C)c(N)c1C(=O)N(C)C 83825428 573672525 /nfs/dbraw/zinc/67/25/25/573672525.db2.gz RHSFWRUMXRJIEE-UHFFFAOYSA-N 0 0 196.254 0.495 10 0 ACAERN C[C@@](O)(CO)Cc1ccccc1O 238468199 573675313 /nfs/dbraw/zinc/67/53/13/573675313.db2.gz LFNPMPYDKMXDEN-JTQLQIEISA-N 0 0 182.219 0.678 10 0 ACAERN Nc1cc(C(F)(F)F)n(CCO)n1 86879876 573672622 /nfs/dbraw/zinc/67/26/22/573672622.db2.gz BILOXPITPWRQSQ-UHFFFAOYSA-N 0 0 195.144 0.476 10 0 ACAERN CCNC(=O)N(C)C[C@H](C)COC 308412324 573672644 /nfs/dbraw/zinc/67/26/44/573672644.db2.gz MAUVPKGAWOPFMK-QMMMGPOBSA-N 0 0 188.271 0.930 10 0 ACAERN CC1(C)CCC[C@@H]1n1nnnc1C[NH3+] 86877818 573672659 /nfs/dbraw/zinc/67/26/59/573672659.db2.gz YEGMCDOEXVCEQL-ZETCQYMHSA-N 0 0 195.270 0.883 10 0 ACAERN Cc1nccc([C@H](C)O)n1 124858945 573672687 /nfs/dbraw/zinc/67/26/87/573672687.db2.gz AIDWKFFHSDCVSC-YFKPBYRVSA-N 0 0 138.170 0.838 10 0 ACAERN NOCCc1cccc(CCO)c1 259547707 573672703 /nfs/dbraw/zinc/67/27/03/573672703.db2.gz VOJHEOAFTZCQKA-UHFFFAOYSA-N 0 0 181.235 0.654 10 0 ACAERN COC(=O)C[C@@H]1SCCC1=O 198443492 573672715 /nfs/dbraw/zinc/67/27/15/573672715.db2.gz GYVPNJCCKHWOMD-LURJTMIESA-N 0 0 174.221 0.624 10 0 ACAERN CC(C)[C@H]1CC(=O)NC(=O)[C@@H]1C 83825760 573672728 /nfs/dbraw/zinc/67/27/28/573672728.db2.gz IDTIGPZCMQIYCG-RNFRBKRXSA-N 0 0 169.224 0.941 10 0 ACAERN CC(C)Oc1coc(CO)cc1=O 86880215 573672729 /nfs/dbraw/zinc/67/27/29/573672729.db2.gz MMOGCDNWIIXAIR-UHFFFAOYSA-N 0 0 184.191 0.919 10 0 ACAERN C[C@]1(CCO)OCCC[C@@H]1O 238475981 573672741 /nfs/dbraw/zinc/67/27/41/573672741.db2.gz IPHCARPTUSTZIG-JGVFFNPUSA-N 0 0 160.213 0.299 10 0 ACAERN COC(=O)C1=C(O)[C@H]2CC[C@@H]1C2 144666447 573672747 /nfs/dbraw/zinc/67/27/47/573672747.db2.gz PBSVJBWXMJTDDG-DSYKOEDSSA-N 0 0 168.192 0.775 10 0 ACAERN NC(=O)CN1Cc2ccc(N)cc2C1 83824915 573672748 /nfs/dbraw/zinc/67/27/48/573672748.db2.gz AUGBZCJEARMVSP-UHFFFAOYSA-N 0 0 191.234 0.070 10 0 ACAERN C[C@H]1CCC(=O)C(=O)O1 144638820 573672765 /nfs/dbraw/zinc/67/27/65/573672765.db2.gz CXPFNERGELIGPL-BYPYZUCNSA-N 0 0 128.127 0.281 10 0 ACAERN COC(=O)CN(C)[C@@H](C)CCCO 308411663 573672791 /nfs/dbraw/zinc/67/27/91/573672791.db2.gz LTSSBRHZLHHRCG-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN C[C@@]1(C(N)=O)CCC[C@@]1(C)C(N)=O 238475725 573672890 /nfs/dbraw/zinc/67/28/90/573672890.db2.gz KDGDNKPQZQKUHA-IUCAKERBSA-N 0 0 184.239 0.154 10 0 ACAERN O=Cc1c(C(F)(F)F)nc[nH]c1=O 144673352 573672939 /nfs/dbraw/zinc/67/29/39/573672939.db2.gz LDIBBVLWMOWNNU-UHFFFAOYSA-N 0 0 192.096 0.601 10 0 ACAERN CC(C)c1nc2c(=O)[nH]c(N)nc2[nH]1 83825290 573672941 /nfs/dbraw/zinc/67/29/41/573672941.db2.gz XGPMGLIEJHYBLZ-UHFFFAOYSA-N 0 0 193.210 0.352 10 0 ACAERN CC[C@@H](CO)C(=O)OC[C@@H](C)OC 308411563 573672959 /nfs/dbraw/zinc/67/29/59/573672959.db2.gz LRVCHQDIDYXHAL-SFYZADRCSA-N 0 0 190.239 0.583 10 0 ACAERN CCOC(=O)[C@]1(O)CCCC1=O 144680713 573672965 /nfs/dbraw/zinc/67/29/65/573672965.db2.gz ICBBCTSZGFAHNS-QMMMGPOBSA-N 0 0 172.180 0.034 10 0 ACAERN Cc1nccc([C@H](O)[C@H]2CCOC2)n1 124856326 573672978 /nfs/dbraw/zinc/67/29/78/573672978.db2.gz WYIHRNMCFOEECZ-WCBMZHEXSA-N 0 0 194.234 0.855 10 0 ACAERN Cc1oncc1[C@H]1CNC(=O)C1 238467218 573673005 /nfs/dbraw/zinc/67/30/05/573673005.db2.gz VBONCJBXUQDWGL-ZCFIWIBFSA-N 0 0 166.180 0.587 10 0 ACAERN Cn1cc(-c2c[nH]cn2)cn1 144640873 573673056 /nfs/dbraw/zinc/67/30/56/573673056.db2.gz JFQHJNVAWUUUBN-UHFFFAOYSA-N 0 0 148.169 0.810 10 0 ACAERN Cc1nccc([C@@H](C)O)n1 124858714 573673090 /nfs/dbraw/zinc/67/30/90/573673090.db2.gz AIDWKFFHSDCVSC-RXMQYKEDSA-N 0 0 138.170 0.838 10 0 ACAERN CC(=O)[C@@]1(O)CCCCOC1=O 144680055 573673120 /nfs/dbraw/zinc/67/31/20/573673120.db2.gz SPANSLIRLKKDED-QMMMGPOBSA-N 0 0 172.180 0.034 10 0 ACAERN CC[S@@](=O)CCNc1ccncn1 217386410 573673210 /nfs/dbraw/zinc/67/32/10/573673210.db2.gz PSLYWAWZSUVUKQ-CYBMUJFWSA-N 0 0 199.279 0.657 10 0 ACAERN CC1=NO[C@]2(C)NC(=O)N[C@H](C)[C@@H]12 238466936 573673213 /nfs/dbraw/zinc/67/32/13/573673213.db2.gz YKDONSBYJJQJSN-YFEGFQIRSA-N 0 0 183.211 0.426 10 0 ACAERN CCCN1C(=O)OC[C@@]1(C)CO 258077981 573673230 /nfs/dbraw/zinc/67/32/30/573673230.db2.gz HXEJGVGEJWECIC-MRVPVSSYSA-N 0 0 173.212 0.600 10 0 ACAERN Cc1nccc([C@@H](O)[C@H]2CCOC2)n1 124856591 573673234 /nfs/dbraw/zinc/67/32/34/573673234.db2.gz WYIHRNMCFOEECZ-WPRPVWTQSA-N 0 0 194.234 0.855 10 0 ACAERN C[C@H](O)[C@@H]1C[C@@H](C)OC1=O 238475540 573673247 /nfs/dbraw/zinc/67/32/47/573673247.db2.gz OCNOHFHACUWPMR-SRQIZXRXSA-N 0 0 144.170 0.319 10 0 ACAERN CN1C(=O)O[C@H](C2CC2)[C@H]1CO 258078032 573673629 /nfs/dbraw/zinc/67/36/29/573673629.db2.gz HXSRFHVJYKRBCD-RNFRBKRXSA-N 0 0 171.196 0.208 10 0 ACAERN COc1nc(N)n(CC(C)C)n1 86879591 573673267 /nfs/dbraw/zinc/67/32/67/573673267.db2.gz NWZDLYBWFRCTBF-UHFFFAOYSA-N 0 0 170.216 0.525 10 0 ACAERN COCCNC(=O)C[C@H](O)C(C)C 308410830 573673272 /nfs/dbraw/zinc/67/32/72/573673272.db2.gz LLTVSCBGQIDBBQ-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN CN1CC(=O)Nc2cccc(CO)c21 258413621 573673300 /nfs/dbraw/zinc/67/33/00/573673300.db2.gz DIGMXCAQUCGVTM-UHFFFAOYSA-N 0 0 192.218 0.567 10 0 ACAERN C[C@]1(CCO)OCCC[C@H]1O 238475997 573673311 /nfs/dbraw/zinc/67/33/11/573673311.db2.gz IPHCARPTUSTZIG-HTQZYQBOSA-N 0 0 160.213 0.299 10 0 ACAERN CCc1nn[nH]c1[C@H]([NH3+])CCC(=O)[O-] 214935528 573673315 /nfs/dbraw/zinc/67/33/15/573673315.db2.gz IQKNGHKXAMQZLM-RXMQYKEDSA-N 0 0 198.226 0.232 10 0 ACAERN CN[C@@H](c1ccc(C)o1)[C@@H]([NH3+])C(=O)[O-] 259547426 573673326 /nfs/dbraw/zinc/67/33/26/573673326.db2.gz VPRQFZJBCPRWQA-SFYZADRCSA-N 0 0 198.222 0.260 10 0 ACAERN CN1CCN(Cc2cnco2)CC1 258077777 573673356 /nfs/dbraw/zinc/67/33/56/573673356.db2.gz HFJZCBLTAHOTGC-UHFFFAOYSA-N 0 0 181.239 0.422 10 0 ACAERN COC(=O)[C@H]1[C@H](C)C12COC2 259617282 573673360 /nfs/dbraw/zinc/67/33/60/573673360.db2.gz NHDZTHJNKSFSSI-NTSWFWBYSA-N 0 0 156.181 0.442 10 0 ACAERN C[C@H](O)[C@@H]1C[C@@H](CC(N)=O)C1(C)C 238475579 573673389 /nfs/dbraw/zinc/67/33/89/573673389.db2.gz MHYAXFGKPIUEGF-FXQIFTODSA-N 0 0 185.267 0.905 10 0 ACAERN Cc1cc2nnc(N)n2c(C)n1 83824951 573673462 /nfs/dbraw/zinc/67/34/62/573673462.db2.gz QOQZJYFBVUIFIV-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN CC[C@H](O)[C@@H](C)CC(=O)OC 43370052 573673486 /nfs/dbraw/zinc/67/34/86/573673486.db2.gz UBHFKBNYXIWEDP-BQBZGAKWSA-N 0 0 160.213 0.957 10 0 ACAERN CN1C(=O)O[C@@H](C2CC2)[C@H]1CO 258078034 573673487 /nfs/dbraw/zinc/67/34/87/573673487.db2.gz HXSRFHVJYKRBCD-RQJHMYQMSA-N 0 0 171.196 0.208 10 0 ACAERN CC(=O)CC(=O)NCc1ccoc1 130725643 573673494 /nfs/dbraw/zinc/67/34/94/573673494.db2.gz OEKPAVBACIUNCU-UHFFFAOYSA-N 0 0 181.191 0.875 10 0 ACAERN Cc1nccc([C@H](O)[C@@H]2CCOC2)n1 124855900 573673515 /nfs/dbraw/zinc/67/35/15/573673515.db2.gz WYIHRNMCFOEECZ-PSASIEDQSA-N 0 0 194.234 0.855 10 0 ACAERN CN(C)c1ccc([C@H]([NH3+])CC(=O)[O-])o1 308416544 573673518 /nfs/dbraw/zinc/67/35/18/573673518.db2.gz RNFBLEYNJBQGCM-ZCFIWIBFSA-N 0 0 198.222 0.820 10 0 ACAERN CC[C@H](O)C[C@H](C)C(=O)OC 43371174 573673563 /nfs/dbraw/zinc/67/35/63/573673563.db2.gz AAFCRMSWPUDFRQ-BQBZGAKWSA-N 0 0 160.213 0.957 10 0 ACAERN CO[C@@H](C)CNC(=O)c1cnoc1 308411717 573673598 /nfs/dbraw/zinc/67/35/98/573673598.db2.gz LVJLNOGXEYSQMD-LURJTMIESA-N 0 0 184.195 0.439 10 0 ACAERN NC(=O)CCN1CCC[C@@H]1C(F)F 308411924 573673606 /nfs/dbraw/zinc/67/36/06/573673606.db2.gz OVZHURYNBVANNX-ZCFIWIBFSA-N 0 0 192.209 0.591 10 0 ACAERN COCCCc1oncc1N 258413632 573673793 /nfs/dbraw/zinc/67/37/93/573673793.db2.gz DILKYDVQBCFUSV-UHFFFAOYSA-N 0 0 156.185 0.836 10 0 ACAERN CC(C)(O)C(=O)[C@H]1CC=NO1 144644157 573673794 /nfs/dbraw/zinc/67/37/94/573673794.db2.gz MCMBCZRKLQOHIP-RXMQYKEDSA-N 0 0 157.169 0.101 10 0 ACAERN OCCCc1oncc1CO 258413555 573673809 /nfs/dbraw/zinc/67/38/09/573673809.db2.gz DGUDLFNBQBQFAA-UHFFFAOYSA-N 0 0 157.169 0.092 10 0 ACAERN CNC(=O)c1c(F)ccc(N)c1F 83825569 573673813 /nfs/dbraw/zinc/67/38/13/573673813.db2.gz SAZVPBMIFSMECQ-UHFFFAOYSA-N 0 0 186.161 0.907 10 0 ACAERN O=C(N1CC=C[C@H](O)C1)C(F)(F)F 258078335 573673843 /nfs/dbraw/zinc/67/38/43/573673843.db2.gz VFQQRCVTLVDVJG-YFKPBYRVSA-N 0 0 195.140 0.308 10 0 ACAERN CO[C@H](C)CNC(=O)c1cnoc1 308411718 573673893 /nfs/dbraw/zinc/67/38/93/573673893.db2.gz LVJLNOGXEYSQMD-ZCFIWIBFSA-N 0 0 184.195 0.439 10 0 ACAERN CC(C)C[N@H+](C)C[C@H](N)CC(=O)[O-] 258867391 573673895 /nfs/dbraw/zinc/67/38/95/573673895.db2.gz HRPWTYATIVUDPI-MRVPVSSYSA-N 0 0 188.271 0.376 10 0 ACAERN CCn1nnc([C@@H]([NH3+])CC(=O)[O-])c1C 214935881 573673899 /nfs/dbraw/zinc/67/38/99/573673899.db2.gz SPACAMHKTQFMTB-LURJTMIESA-N 0 0 198.226 0.081 10 0 ACAERN C/C=C/[C@@H](O)[C@@H](C)CO 144641711 573673919 /nfs/dbraw/zinc/67/39/19/573673919.db2.gz PIMHDOZTZVCKAW-HKFDCFJWSA-N 0 0 130.187 0.552 10 0 ACAERN CCOC(=O)[C@@]1(O)CCCC1=O 144680906 573673944 /nfs/dbraw/zinc/67/39/44/573673944.db2.gz ICBBCTSZGFAHNS-MRVPVSSYSA-N 0 0 172.180 0.034 10 0 ACAERN COC(=O)C(=O)Nc1cc[nH]c1 258866317 573673995 /nfs/dbraw/zinc/67/39/95/573673995.db2.gz RAVQYJULXKMJET-UHFFFAOYSA-N 0 0 168.152 0.126 10 0 ACAERN COC(=O)CN[C@@H]1CCC(F)(F)C1 308412402 573674004 /nfs/dbraw/zinc/67/40/04/573674004.db2.gz PAZVZCKYZJSUMV-ZCFIWIBFSA-N 0 0 193.193 0.937 10 0 ACAERN CCO[C@@H]1C=CC[C@@H](CNC(C)=O)O1 238300209 573674022 /nfs/dbraw/zinc/67/40/22/573674022.db2.gz WNSVEXPPKHJCHM-UWVGGRQHSA-N 0 0 199.250 0.830 10 0 ACAERN Nc1noc(C[C@H]2CCSC2)n1 258078608 573674028 /nfs/dbraw/zinc/67/40/28/573674028.db2.gz QTQPNKXGGZBTQX-RXMQYKEDSA-N 0 0 185.252 0.947 10 0 ACAERN COC(=O)CN(C)[C@H](C)CCCO 308411661 573674032 /nfs/dbraw/zinc/67/40/32/573674032.db2.gz LTSSBRHZLHHRCG-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN OCCc1nc([C@@H]2CCCO2)no1 258078771 573674056 /nfs/dbraw/zinc/67/40/56/573674056.db2.gz QVTKTOVCSJXVHM-LURJTMIESA-N 0 0 184.195 0.456 10 0 ACAERN Nc1nnnn1C1CCCC1 83824839 573674075 /nfs/dbraw/zinc/67/40/75/573674075.db2.gz QBFVZCCBQMLRTE-UHFFFAOYSA-N 0 0 153.189 0.370 10 0 ACAERN Cc1ccc(C(=O)CN)c(O)c1F 258078159 573674081 /nfs/dbraw/zinc/67/40/81/573674081.db2.gz MVIRBOAQMHIBHD-UHFFFAOYSA-N 0 0 183.182 0.981 10 0 ACAERN Cc1ccc(NC[C@H]([NH3+])CC(=O)[O-])o1 258871507 573674104 /nfs/dbraw/zinc/67/41/04/573674104.db2.gz HVXYEQFQDPVGCG-SSDOTTSWSA-N 0 0 198.222 0.802 10 0 ACAERN CC[C@@H](O)C[C@H](C)C(=O)OC 43371176 573674109 /nfs/dbraw/zinc/67/41/09/573674109.db2.gz AAFCRMSWPUDFRQ-NKWVEPMBSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@H]1OCC[C@@H]1CNC(=O)N(C)C 235633443 573674126 /nfs/dbraw/zinc/67/41/26/573674126.db2.gz FTLIEDYQQWAFGC-HTQZYQBOSA-N 0 0 186.255 0.683 10 0 ACAERN O=C1CC2CC(=O)CC(C1)C2=O 144674412 573674135 /nfs/dbraw/zinc/67/41/35/573674135.db2.gz OQSMRWSYHGQDBU-UHFFFAOYSA-N 0 0 166.176 0.514 10 0 ACAERN CC(C)CCn1nnnc1N 83824878 573674158 /nfs/dbraw/zinc/67/41/58/573674158.db2.gz XJMPIBWBAGXAJG-UHFFFAOYSA-N 0 0 155.205 0.301 10 0 ACAERN CC(=O)O[C@@H]1C(=O)N[C@H]1C=C(C)C 144662840 573674229 /nfs/dbraw/zinc/67/42/29/573674229.db2.gz DKSNRNCQYLULKW-YUMQZZPRSA-N 0 0 183.207 0.383 10 0 ACAERN CN1C(=O)O[C@@H](C2CC2)[C@@H]1CO 258078028 573674231 /nfs/dbraw/zinc/67/42/31/573674231.db2.gz 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/nfs/dbraw/zinc/67/43/59/573674359.db2.gz JSGIELQJHPJFOJ-UHFFFAOYSA-N 0 0 173.241 0.595 10 0 ACAERN CC(=O)NC(F)(F)F 144641568 573674365 /nfs/dbraw/zinc/67/43/65/573674365.db2.gz DMYQOTDBVCENSW-UHFFFAOYSA-N 0 0 127.065 0.642 10 0 ACAERN C1CC[C@H](c2nnns2)NC1 259546678 573674375 /nfs/dbraw/zinc/67/43/75/573674375.db2.gz SZHJTTVKYQQJEX-RXMQYKEDSA-N 0 0 170.241 0.748 10 0 ACAERN NC1=NC(=O)C2(CCCCC2)C(=O)N1 83824904 573674387 /nfs/dbraw/zinc/67/43/87/573674387.db2.gz QEHLJWWLZBYWSZ-UHFFFAOYSA-N 0 0 195.222 0.748 10 0 ACAERN Cc1ccc(CCO)c(=O)[nH]1 238467507 573674398 /nfs/dbraw/zinc/67/43/98/573674398.db2.gz DUCPPBYBRLLTBA-UHFFFAOYSA-N 0 0 153.181 0.218 10 0 ACAERN CCN(CC)c1cc(N)nc(N)n1 83825334 573674420 /nfs/dbraw/zinc/67/44/20/573674420.db2.gz OMCXLIAQPPOTIC-UHFFFAOYSA-N 0 0 181.243 0.487 10 0 ACAERN CCN(C)C(=O)C(C)(C)C(=O)OC 258872480 573674431 /nfs/dbraw/zinc/67/44/31/573674431.db2.gz GFKMXWXWXZNNAN-UHFFFAOYSA-N 0 0 187.239 0.664 10 0 ACAERN Cc1cc(=O)n2c(n1)NC[C@@H]2C 238467400 573674437 /nfs/dbraw/zinc/67/44/37/573674437.db2.gz UPOKMJRZTJZWKA-LURJTMIESA-N 0 0 165.196 0.080 10 0 ACAERN Nc1cc(=O)n2ccc(Cl)cc2n1 258077148 573674447 /nfs/dbraw/zinc/67/44/47/573674447.db2.gz LXXNQNHAEGSBGA-UHFFFAOYSA-N 0 0 195.609 0.930 10 0 ACAERN CC(C)(C)CN1CC(=O)NC1=O 83825778 573674456 /nfs/dbraw/zinc/67/44/56/573674456.db2.gz SPEYGEHIVCWDJH-UHFFFAOYSA-N 0 0 170.212 0.584 10 0 ACAERN C[C@H]1NC(=O)O[C@H]1C(C)(C)O 238467842 573674499 /nfs/dbraw/zinc/67/44/99/573674499.db2.gz KXPKLDZJMIKYTC-RFZPGFLSSA-N 0 0 159.185 0.254 10 0 ACAERN O=C([O-])C1(O)CC[NH+](C2CCC2)CC1 258079144 573674506 /nfs/dbraw/zinc/67/45/06/573674506.db2.gz MECDWIDJLMSHHV-UHFFFAOYSA-N 0 0 199.250 0.450 10 0 ACAERN Nc1cnc(SCCO)cn1 83824849 573674513 /nfs/dbraw/zinc/67/45/13/573674513.db2.gz QNXXWYAGRQXYDI-UHFFFAOYSA-N 0 0 171.225 0.143 10 0 ACAERN CNC(C)(C)c1nnns1 259546837 573674534 /nfs/dbraw/zinc/67/45/34/573674534.db2.gz TVVMXCRUYODGBD-UHFFFAOYSA-N 0 0 158.230 0.388 10 0 ACAERN CC(C)CCc1noc([C@@H](N)CO)n1 43373970 573674537 /nfs/dbraw/zinc/67/45/37/573674537.db2.gz CDAGHUFHHRXMKT-ZETCQYMHSA-N 0 0 199.254 0.650 10 0 ACAERN Cn1nc(N2CCCCCC2)nc1N 83825192 573674567 /nfs/dbraw/zinc/67/45/67/573674567.db2.gz JAXMCESAKQDUIL-UHFFFAOYSA-N 0 0 195.270 0.778 10 0 ACAERN CN(C)C(=O)c1sncc1N 258076162 573674568 /nfs/dbraw/zinc/67/45/68/573674568.db2.gz HUYISFSUCBGONZ-UHFFFAOYSA-N 0 0 171.225 0.427 10 0 ACAERN Cc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)o1 83825744 573674582 /nfs/dbraw/zinc/67/45/82/573674582.db2.gz XQRJXIGWQQIBLC-UHFFFAOYSA-N 0 0 192.174 0.632 10 0 ACAERN C[C@@](O)(CO)c1ccsc1 238468642 573674587 /nfs/dbraw/zinc/67/45/87/573674587.db2.gz SIIRFLHZUYSZEL-SSDOTTSWSA-N 0 0 158.222 0.948 10 0 ACAERN CCCn1cc(CC)c(=O)[nH]c1=O 83825739 573674614 /nfs/dbraw/zinc/67/46/14/573674614.db2.gz PRADUVVNYISPCD-UHFFFAOYSA-N 0 0 182.223 0.509 10 0 ACAERN Cc1ccccc1-n1nc(N)nc1N 83824903 573674618 /nfs/dbraw/zinc/67/46/18/573674618.db2.gz JJHZPDNOFSAVBR-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN CCn1c(=O)c2c(N)cccc2n1C 257845893 573674632 /nfs/dbraw/zinc/67/46/32/573674632.db2.gz NQPKUIVTIDGJEZ-UHFFFAOYSA-N 0 0 191.234 0.942 10 0 ACAERN CN(C)C(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 144642551 573674681 /nfs/dbraw/zinc/67/46/81/573674681.db2.gz QENDSKVHQYOEAV-OCAPTIKFSA-N 0 0 196.250 0.864 10 0 ACAERN O=C(CN1CCCC1=O)OC1CC1 308414966 573674700 /nfs/dbraw/zinc/67/47/00/573674700.db2.gz QEEOHEIVVBLBLO-UHFFFAOYSA-N 0 0 183.207 0.314 10 0 ACAERN CC1N=C(C[C@@H](O)CO)SC1=O 144626590 573674764 /nfs/dbraw/zinc/67/47/64/573674764.db2.gz MILWSJMJNQGIMT-RXMQYKEDSA-N 0 0 189.236 0.053 10 0 ACAERN CC[C@H](O)C[C@@H](C)C(=O)OC 43371170 573674782 /nfs/dbraw/zinc/67/47/82/573674782.db2.gz AAFCRMSWPUDFRQ-RQJHMYQMSA-N 0 0 160.213 0.957 10 0 ACAERN CC(=O)C(=O)N1CCCC(F)(F)C1 259547224 573674830 /nfs/dbraw/zinc/67/48/30/573674830.db2.gz RIJSTGWJEDGGDC-UHFFFAOYSA-N 0 0 191.177 0.833 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)C(C)(C)F 308414785 573674879 /nfs/dbraw/zinc/67/48/79/573674879.db2.gz MWVAVYZLVBIJJF-SSDOTTSWSA-N 0 0 191.246 0.964 10 0 ACAERN C[C@@](O)(CO)C[C@H]1CCCCN1O 238468175 573674888 /nfs/dbraw/zinc/67/48/88/573674888.db2.gz LXBWQWKDKMFBKE-BDAKNGLRSA-N 0 0 189.255 0.364 10 0 ACAERN CC[C@@H](O)C[C@@H](C)C(=O)OC 43371172 573674890 /nfs/dbraw/zinc/67/48/90/573674890.db2.gz AAFCRMSWPUDFRQ-RNFRBKRXSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@H]1CNC(=O)C=C(C(F)(F)F)N1 238467641 573674894 /nfs/dbraw/zinc/67/48/94/573674894.db2.gz SWECCNGDYMAFNO-BYPYZUCNSA-N 0 0 194.156 0.541 10 0 ACAERN OCCCOc1cccnc1CO 308415155 573674901 /nfs/dbraw/zinc/67/49/01/573674901.db2.gz QLDUTKWAYGGPQV-UHFFFAOYSA-N 0 0 183.207 0.335 10 0 ACAERN C[C@H]1CNC(=O)[C@@H](C)CS1 238468121 573674925 /nfs/dbraw/zinc/67/49/25/573674925.db2.gz VBALKOVGGDUINE-WDSKDSINSA-N 0 0 159.254 0.874 10 0 ACAERN OCCc1nc([C@@H]2CCCOC2)no1 258078434 573674934 /nfs/dbraw/zinc/67/49/34/573674934.db2.gz QSFDELAPMJTDEO-SSDOTTSWSA-N 0 0 198.222 0.498 10 0 ACAERN CC(C)(O)C(=O)[C@@H]1CC=NO1 144643933 573674976 /nfs/dbraw/zinc/67/49/76/573674976.db2.gz MCMBCZRKLQOHIP-YFKPBYRVSA-N 0 0 157.169 0.101 10 0 ACAERN O=C([O-])C/C=C\[C@H]1CCC[NH2+]1 258076276 573674983 /nfs/dbraw/zinc/67/49/83/573674983.db2.gz FPJRIYDEXBPPJB-YYHMEYGGSA-N 0 0 155.197 0.769 10 0 ACAERN C[C@@H]1CCC(=O)C(=O)O1 144638609 573674992 /nfs/dbraw/zinc/67/49/92/573674992.db2.gz CXPFNERGELIGPL-SCSAIBSYSA-N 0 0 128.127 0.281 10 0 ACAERN CC[C@H](C)O[N-]C(=O)C1([NH3+])CC1 308414975 573675017 /nfs/dbraw/zinc/67/50/17/573675017.db2.gz QEOFXORVSKSJFT-LURJTMIESA-N 0 0 172.228 0.324 10 0 ACAERN COC[C@H](C)CN(C)C(=O)NOC 308414286 573675029 /nfs/dbraw/zinc/67/50/29/573675029.db2.gz MPKDMWXSQNXXJW-SSDOTTSWSA-N 0 0 190.243 0.472 10 0 ACAERN C[C@H]1NC(=O)[C@@H](C)n2ccnc21 238468459 573675056 /nfs/dbraw/zinc/67/50/56/573675056.db2.gz GNDVFGISMYKJOG-PHDIDXHHSA-N 0 0 165.196 0.635 10 0 ACAERN CC[C@@H](O)[C@@H](C)CC(=O)OC 43370053 573675073 /nfs/dbraw/zinc/67/50/73/573675073.db2.gz UBHFKBNYXIWEDP-NKWVEPMBSA-N 0 0 160.213 0.957 10 0 ACAERN C/C(=C/COC=O)C[C@H]1CCC(=O)N1 308413864 573675074 /nfs/dbraw/zinc/67/50/74/573675074.db2.gz IZNFPROZQMVYES-USYJTPIQSA-N 0 0 197.234 0.774 10 0 ACAERN [NH3+][C@@H](COc1ccccc1O)C(=O)[O-] 257845849 573675467 /nfs/dbraw/zinc/67/54/67/573675467.db2.gz NPXGSIJXJKYZCW-LURJTMIESA-N 0 0 197.190 0.183 10 0 ACAERN OCCc1ccccc1C1=NCCO1 258078175 573675086 /nfs/dbraw/zinc/67/50/86/573675086.db2.gz MWLHEBAZKXMIHG-UHFFFAOYSA-N 0 0 191.230 0.998 10 0 ACAERN C[C@@H]1C(=O)N2CCN[C@@H]2c2cccn21 238468273 573675141 /nfs/dbraw/zinc/67/51/41/573675141.db2.gz XXNIWOQDCJUZKS-APPZFPTMSA-N 0 0 191.234 0.493 10 0 ACAERN C[C@@]1(c2cc(C(=O)[O-])n[nH]2)CCC[NH2+]1 258077256 573675142 /nfs/dbraw/zinc/67/51/42/573675142.db2.gz MBFIQGVFAGRJJA-VIFPVBQESA-N 0 0 195.222 0.707 10 0 ACAERN Nc1noc(C[C@@H]2CCSC2)n1 258078612 573675150 /nfs/dbraw/zinc/67/51/50/573675150.db2.gz QTQPNKXGGZBTQX-YFKPBYRVSA-N 0 0 185.252 0.947 10 0 ACAERN C[C@]1(CC(=O)CO)CCCC1=O 238468524 573675153 /nfs/dbraw/zinc/67/51/53/573675153.db2.gz HAHYGQALBJFCAN-SECBINFHSA-N 0 0 170.208 0.697 10 0 ACAERN CNOc1ccco1 258077371 573675183 /nfs/dbraw/zinc/67/51/83/573675183.db2.gz WJYSJTASPWPLMC-UHFFFAOYSA-N 0 0 113.116 0.793 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H](C)O)C1=O 238468342 573675190 /nfs/dbraw/zinc/67/51/90/573675190.db2.gz INDQFDLIDGAPRG-FSDSQADBSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@H]1CNC(=O)C(C)(C)C1=O 238467537 573675213 /nfs/dbraw/zinc/67/52/13/573675213.db2.gz DPULEPHGOASBSF-YFKPBYRVSA-N 0 0 155.197 0.348 10 0 ACAERN CC(=O)O[C@H]1C(=O)N[C@@H]1C=C(C)C 144663045 573675216 /nfs/dbraw/zinc/67/52/16/573675216.db2.gz DKSNRNCQYLULKW-HTQZYQBOSA-N 0 0 183.207 0.383 10 0 ACAERN C[C@H]1CC=C(C(N)=O)[C@H](C)O1 238468071 573675225 /nfs/dbraw/zinc/67/52/25/573675225.db2.gz IPKVITPIKCLBGV-WDSKDSINSA-N 0 0 155.197 0.595 10 0 ACAERN C[C@@H](O)C(=O)Nc1ccc[nH]1 258867913 573675250 /nfs/dbraw/zinc/67/52/50/573675250.db2.gz OYCZLNVAMFZFRE-RXMQYKEDSA-N 0 0 154.169 0.334 10 0 ACAERN [NH3+][C@H](COc1ccccc1O)C(=O)[O-] 257845851 573675277 /nfs/dbraw/zinc/67/52/77/573675277.db2.gz NPXGSIJXJKYZCW-ZCFIWIBFSA-N 0 0 197.190 0.183 10 0 ACAERN C[C@@H]1C[Si](C)(C)CNC1=O 238468147 573675390 /nfs/dbraw/zinc/67/53/90/573675390.db2.gz LOFDABLSDHPWGV-ZCFIWIBFSA-N 0 0 157.289 1.000 10 0 ACAERN [NH3+]Cc1ncc(F)cc1C(=O)[O-] 258078519 573675393 /nfs/dbraw/zinc/67/53/93/573675393.db2.gz VJKCFOAHZUICGR-UHFFFAOYSA-N 0 0 170.143 0.378 10 0 ACAERN CC[C@@H](C)O[N-]C(=O)C1([NH3+])CC1 308414976 573675418 /nfs/dbraw/zinc/67/54/18/573675418.db2.gz QEOFXORVSKSJFT-ZCFIWIBFSA-N 0 0 172.228 0.324 10 0 ACAERN Cc1cc2nnc(N)n2cn1 86887452 573675429 /nfs/dbraw/zinc/67/54/29/573675429.db2.gz LWPPCYBJMGMMJD-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN CN(N)CCC1CCC1 257846432 573675430 /nfs/dbraw/zinc/67/54/30/573675430.db2.gz QFJFUOMODCOUCB-UHFFFAOYSA-N 0 0 128.219 0.982 10 0 ACAERN O=C([O-])C/C=C\[C@@H]1CCC[NH2+]1 258076272 573675436 /nfs/dbraw/zinc/67/54/36/573675436.db2.gz FPJRIYDEXBPPJB-BYXPXVBTSA-N 0 0 155.197 0.769 10 0 ACAERN CCCn1nc(C(=O)OC)c(O)c1N 259550688 573676221 /nfs/dbraw/zinc/67/62/21/573676221.db2.gz BPNYNWCHSLGBQH-UHFFFAOYSA-N 0 0 199.210 0.368 10 0 ACAERN C[C@H]1CCCc2c1nn(C(N)=O)c2N 238467520 573676237 /nfs/dbraw/zinc/67/62/37/573676237.db2.gz HKPIQMOJDXFGRV-YFKPBYRVSA-N 0 0 194.238 0.832 10 0 ACAERN C[C@@]1(c2cccnc2)OC[C@H](CO)O1 258871954 573676241 /nfs/dbraw/zinc/67/62/41/573676241.db2.gz TWXOKJMXZMJOJO-VHSXEESVSA-N 0 0 195.218 0.662 10 0 ACAERN C[C@H]1CC2(C[C@@H]1C)NC(=O)NC2=O 238467436 573676921 /nfs/dbraw/zinc/67/69/21/573676921.db2.gz CJGPNLRJKZTDRU-WDSKDSINSA-N 0 0 182.223 0.631 10 0 ACAERN CC(C)(C)[N@@H+]1CC[C@](O)(C(=O)[O-])C1 259548620 573676927 /nfs/dbraw/zinc/67/69/27/573676927.db2.gz CJMWQVMNSLXMCE-SECBINFHSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@H]1CNC(=O)CCCC1=O 238467775 573676287 /nfs/dbraw/zinc/67/62/87/573676287.db2.gz FXPZERGMPFDQDD-LURJTMIESA-N 0 0 155.197 0.492 10 0 ACAERN COC(=O)CCn1c(C)c(C)[nH]c1=O 259548469 573676288 /nfs/dbraw/zinc/67/62/88/573676288.db2.gz BJIYRBVERCAGME-UHFFFAOYSA-N 0 0 198.222 0.769 10 0 ACAERN CC[C@@H](C)NC(=O)C1(CO)CC1 258867347 573676321 /nfs/dbraw/zinc/67/63/21/573676321.db2.gz ZFGPWZYQNJQJJV-SSDOTTSWSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@H]1CNC(=O)[C@]1(C)CCO 238468439 573676329 /nfs/dbraw/zinc/67/63/29/573676329.db2.gz MBKNKYSJYUTQFL-POYBYMJQSA-N 0 0 157.213 0.141 10 0 ACAERN C[C@]1(c2cccnc2)OC[C@@H](CO)O1 258871955 573676337 /nfs/dbraw/zinc/67/63/37/573676337.db2.gz TWXOKJMXZMJOJO-ZJUUUORDSA-N 0 0 195.218 0.662 10 0 ACAERN C[C@H]1NC(=O)O[C@@H]1C(C)(C)O 238467446 573676343 /nfs/dbraw/zinc/67/63/43/573676343.db2.gz KXPKLDZJMIKYTC-UHNVWZDZSA-N 0 0 159.185 0.254 10 0 ACAERN C[S@](N)(=O)=N[C@@H]1CCC[C@H]1CO 404827914 573676346 /nfs/dbraw/zinc/67/63/46/573676346.db2.gz HARBKFMKFCTTIJ-QRPMWFLTSA-N 0 0 192.284 0.119 10 0 ACAERN CC(=O)OC[C@H]1CCCCN1C(C)=O 308413296 573676375 /nfs/dbraw/zinc/67/63/75/573676375.db2.gz LMIAUJNYQGRXLT-SNVBAGLBSA-N 0 0 199.250 0.951 10 0 ACAERN C[C@H]1CCCc2c1nc(N)[nH]c2=O 238467730 573677622 /nfs/dbraw/zinc/67/76/22/573677622.db2.gz FSKGMERXTTXVOI-YFKPBYRVSA-N 0 0 179.223 0.792 10 0 ACAERN COC(=O)c1c(O)cn(C)c1C 259548768 573676544 /nfs/dbraw/zinc/67/65/44/573676544.db2.gz HAKXODAPSVRBEA-UHFFFAOYSA-N 0 0 169.180 0.826 10 0 ACAERN CC(C)C[N@H+](C)C[C@@H](N)CC(=O)[O-] 258867395 573676618 /nfs/dbraw/zinc/67/66/18/573676618.db2.gz HRPWTYATIVUDPI-QMMMGPOBSA-N 0 0 188.271 0.376 10 0 ACAERN CC(C)(C)[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 259548651 573676646 /nfs/dbraw/zinc/67/66/46/573676646.db2.gz CJMWQVMNSLXMCE-VIFPVBQESA-N 0 0 187.239 0.306 10 0 ACAERN CCOC(=O)[C@@H]1CO[C@@H](C)C[C@H]1O 259550088 573677740 /nfs/dbraw/zinc/67/77/40/573677740.db2.gz HFBGNCYFNCWCED-XLPZGREQSA-N 0 0 188.223 0.335 10 0 ACAERN CC[C@H](C)[NH2+][C@@H]1C[C@@H]1C(=O)[O-] 259157297 573676715 /nfs/dbraw/zinc/67/67/15/573676715.db2.gz FTCVOTMLGANXJP-LYFYHCNISA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H](O)[C@H]1CCCCNC1=O 238467908 573676816 /nfs/dbraw/zinc/67/68/16/573676816.db2.gz QSVHXDCJASEGPW-RNFRBKRXSA-N 0 0 157.213 0.284 10 0 ACAERN CCN(CC)C(=O)[C@@H](O)[C@H](C)OC 308414513 573676819 /nfs/dbraw/zinc/67/68/19/573676819.db2.gz QCQBCMCLRKYBGW-YUMQZZPRSA-N 0 0 189.255 0.251 10 0 ACAERN Cc1cc(N(C)CNN)ccc1F 259157056 573676834 /nfs/dbraw/zinc/67/68/34/573676834.db2.gz SSJFIRWVSDZDTQ-UHFFFAOYSA-N 0 0 183.230 0.991 10 0 ACAERN Cc1cc(O)c(C=O)c(=O)n1C 238468613 573676845 /nfs/dbraw/zinc/67/68/45/573676845.db2.gz LOXKYEHZFRATMD-UHFFFAOYSA-N 0 0 167.164 0.212 10 0 ACAERN CO[N-]C(=O)C[NH+](C(C)C)C(C)C 308414264 573676960 /nfs/dbraw/zinc/67/69/60/573676960.db2.gz MOWLUTMZBCZHLZ-UHFFFAOYSA-N 0 0 188.271 0.783 10 0 ACAERN O=C([O-])Cc1cnc([C@@H]2CCC[NH2+]2)o1 258090141 573677028 /nfs/dbraw/zinc/67/70/28/573677028.db2.gz MVJIKFRYPZOBKI-ZETCQYMHSA-N 0 0 196.206 0.726 10 0 ACAERN C[C@]1(c2ccccc2)C(=O)CNC1=O 238467383 573677033 /nfs/dbraw/zinc/67/70/33/573677033.db2.gz NDGAXHHDCALLDO-NSHDSACASA-N 0 0 189.214 0.643 10 0 ACAERN CCCC(=O)NC[C@H](CO)C1CC1 393588569 573677068 /nfs/dbraw/zinc/67/70/68/573677068.db2.gz HEEHDMKBQAJIBG-SECBINFHSA-N 0 0 185.267 0.921 10 0 ACAERN C[C@@]1(CCO)CN(C2CC2)C(=O)O1 258091172 573677073 /nfs/dbraw/zinc/67/70/73/573677073.db2.gz UNVUVIPOBGBIDI-SECBINFHSA-N 0 0 185.223 0.742 10 0 ACAERN COC[C@@H](C)CN(C)C(=O)NOC 308414287 573677129 /nfs/dbraw/zinc/67/71/29/573677129.db2.gz MPKDMWXSQNXXJW-ZETCQYMHSA-N 0 0 190.243 0.472 10 0 ACAERN Cc1nn(C)c2nnnc(Cl)c12 259548150 573677164 /nfs/dbraw/zinc/67/71/64/573677164.db2.gz CFUHDBMTUMEWDX-UHFFFAOYSA-N 0 0 183.602 0.720 10 0 ACAERN Cn1cnc([C@@H](O)COC(C)(C)C)n1 714726744 573677208 /nfs/dbraw/zinc/67/72/08/573677208.db2.gz QUQNPRWFVQUVRD-ZETCQYMHSA-N 0 0 199.254 0.664 10 0 ACAERN C[C@@H](O)CCN1OC2(CCC2)CC1=O 257846232 573677217 /nfs/dbraw/zinc/67/72/17/573677217.db2.gz LNHOGWJRPGNQSX-MRVPVSSYSA-N 0 0 199.250 0.844 10 0 ACAERN C[C@H]1CNC(=O)[C@@]1(C)CCO 238468269 573677290 /nfs/dbraw/zinc/67/72/90/573677290.db2.gz MBKNKYSJYUTQFL-XPUUQOCRSA-N 0 0 157.213 0.141 10 0 ACAERN C/C(=C/COC=O)C[C@@H]1CCC(=O)N1 308413862 573677301 /nfs/dbraw/zinc/67/73/01/573677301.db2.gz IZNFPROZQMVYES-OTOXVQDCSA-N 0 0 197.234 0.774 10 0 ACAERN CCOC(=O)[C@@H]1CO[C@@H](C)C[C@@H]1O 259550083 573677348 /nfs/dbraw/zinc/67/73/48/573677348.db2.gz HFBGNCYFNCWCED-RNJXMRFFSA-N 0 0 188.223 0.335 10 0 ACAERN CC[C@@]1(O)c2ccnc(F)c2C[C@H]1O 150125075 573677358 /nfs/dbraw/zinc/67/73/58/573677358.db2.gz WLXBKSLBVJYMLS-PSASIEDQSA-N 0 0 197.209 0.735 10 0 ACAERN O=C(CN1CCC1)NCCC1CC1 308413554 573677374 /nfs/dbraw/zinc/67/73/74/573677374.db2.gz PPARHDTZXRPOHB-UHFFFAOYSA-N 0 0 182.267 0.608 10 0 ACAERN O=C(/C=C\C1CC1)NCCCCO 308414351 573677395 /nfs/dbraw/zinc/67/73/95/573677395.db2.gz PZAJEDXTCWQICQ-WAYWQWQTSA-N 0 0 183.251 0.841 10 0 ACAERN CC[C@H](C)[C@@H]1NC(=O)C[C@@H]1OC(C)=O 238300908 573677468 /nfs/dbraw/zinc/67/74/68/573677468.db2.gz SSEFRGCMPLODKQ-HKPALBBZSA-N 0 0 199.250 0.853 10 0 ACAERN Cc1cccc2nc(=O)[nH]n12 259549943 573677495 /nfs/dbraw/zinc/67/74/95/573677495.db2.gz RNAKHEQVEAEYCE-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN CCc1cn([C@@H](C)C(=O)OC)c(=O)[nH]1 259550770 573677562 /nfs/dbraw/zinc/67/75/62/573677562.db2.gz BQOFQZIPOZKMFL-LURJTMIESA-N 0 0 198.222 0.885 10 0 ACAERN C[C@@H](O)[C@H]1CCC1=O 238467419 573677615 /nfs/dbraw/zinc/67/76/15/573677615.db2.gz RSRUGMGSMVNGTQ-RFZPGFLSSA-N 0 0 114.144 0.346 10 0 ACAERN O=C([O-])C1C[NH+](CC2CCC2)C1 83839865 573677640 /nfs/dbraw/zinc/67/76/40/573677640.db2.gz BURCIURQEYTWRM-UHFFFAOYSA-N 0 0 169.224 0.803 10 0 ACAERN CO[C@H]1CCC[C@H](O)C1=O 197443292 573677649 /nfs/dbraw/zinc/67/76/49/573677649.db2.gz BFDYXWBYUWUSQJ-WDSKDSINSA-N 0 0 144.170 0.115 10 0 ACAERN Cc1n[nH]c(C)c1NCCO 238467754 573677673 /nfs/dbraw/zinc/67/76/73/573677673.db2.gz MYNVQSNVIVTFIH-UHFFFAOYSA-N 0 0 155.201 0.431 10 0 ACAERN CC[C@@H]1CC(N)=NO1 257846470 573677729 /nfs/dbraw/zinc/67/77/29/573677729.db2.gz QGBNEUUSMUTEKF-SCSAIBSYSA-N 0 0 114.148 0.458 10 0 ACAERN CC(=O)O[C@H]1CCCC(=O)[C@H]1O 197443376 573677820 /nfs/dbraw/zinc/67/78/20/573677820.db2.gz IZQWFXVARKNDIB-JGVFFNPUSA-N 0 0 172.180 0.032 10 0 ACAERN CC[S@](=O)CCNc1ccncn1 217386486 573677880 /nfs/dbraw/zinc/67/78/80/573677880.db2.gz PSLYWAWZSUVUKQ-ZDUSSCGKSA-N 0 0 199.279 0.657 10 0 ACAERN COC(=O)[C@H]1CCN2CCOC[C@@H]2C1 259550708 573677916 /nfs/dbraw/zinc/67/79/16/573677916.db2.gz BPZJNUDQIKLGQQ-IUCAKERBSA-N 0 0 199.250 0.270 10 0 ACAERN C[C@H](O)Cc1ccccc1[C@@H](O)CO 258090863 573677943 /nfs/dbraw/zinc/67/79/43/573677943.db2.gz NZMAEIHBCVNCDC-KWQFWETISA-N 0 0 196.246 0.636 10 0 ACAERN C[C@@H]1C(=O)N2CCN[C@H]2c2cccn21 238468283 573677976 /nfs/dbraw/zinc/67/79/76/573677976.db2.gz XXNIWOQDCJUZKS-VXNVDRBHSA-N 0 0 191.234 0.493 10 0 ACAERN COCCc1nc(CN(C)C)no1 308414842 573678025 /nfs/dbraw/zinc/67/80/25/573678025.db2.gz MYKGENSGHNFBLO-UHFFFAOYSA-N 0 0 185.227 0.320 10 0 ACAERN COC(=O)[C@@H]1CCN2CCOC[C@@H]2C1 259550705 573678041 /nfs/dbraw/zinc/67/80/41/573678041.db2.gz BPZJNUDQIKLGQQ-BDAKNGLRSA-N 0 0 199.250 0.270 10 0 ACAERN CCOC(=O)[C@@H]1CO[C@H](C)C[C@H]1O 259550075 573678503 /nfs/dbraw/zinc/67/85/03/573678503.db2.gz HFBGNCYFNCWCED-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN O=Cc1cnc(SCCO)nc1 126768539 573678059 /nfs/dbraw/zinc/67/80/59/573678059.db2.gz IVVMAHAMLMLNSA-UHFFFAOYSA-N 0 0 184.220 0.374 10 0 ACAERN C[C@@H](O)[C@H]1CCCCOC1=O 238467933 573678078 /nfs/dbraw/zinc/67/80/78/573678078.db2.gz GYHRDUQYTHMRJW-RNFRBKRXSA-N 0 0 158.197 0.711 10 0 ACAERN Oc1cccc(C[C@@H]2COC[C@@H]2O)c1 687964724 573678079 /nfs/dbraw/zinc/67/80/79/573678079.db2.gz SBIMPLAXUGMXIW-KOLCDFICSA-N 0 0 194.230 0.942 10 0 ACAERN O=C(Nc1cccnc1)C1(CO)CC1 258875442 573678113 /nfs/dbraw/zinc/67/81/13/573678113.db2.gz GLKUTRRHVDFJRT-UHFFFAOYSA-N 0 0 192.218 0.793 10 0 ACAERN CCN(CC)C(=O)[C@H](O)[C@H](C)OC 308414505 573678170 /nfs/dbraw/zinc/67/81/70/573678170.db2.gz QCQBCMCLRKYBGW-JGVFFNPUSA-N 0 0 189.255 0.251 10 0 ACAERN CC[C@H](CO)NC(=O)[C@@H]1CC1(C)C 224539239 573678178 /nfs/dbraw/zinc/67/81/78/573678178.db2.gz VILGXPXKQZROQO-SFYZADRCSA-N 0 0 185.267 0.920 10 0 ACAERN CCCc1[nH]c(=O)[nH]c1C(=O)OC 258089939 573678181 /nfs/dbraw/zinc/67/81/81/573678181.db2.gz JNYVRWIUELEORG-UHFFFAOYSA-N 0 0 184.195 0.854 10 0 ACAERN C[C@H](O)CCN1OC2(CCC2)CC1=O 257846234 573678187 /nfs/dbraw/zinc/67/81/87/573678187.db2.gz LNHOGWJRPGNQSX-QMMMGPOBSA-N 0 0 199.250 0.844 10 0 ACAERN Oc1cccc(C[C@H]2COC[C@H]2O)c1 687964716 573678241 /nfs/dbraw/zinc/67/82/41/573678241.db2.gz SBIMPLAXUGMXIW-GXSJLCMTSA-N 0 0 194.230 0.942 10 0 ACAERN CN(O)CC[C@@H]1CCCS1(=O)=O 257845874 573678290 /nfs/dbraw/zinc/67/82/90/573678290.db2.gz NQIUBTCWQXDVOO-ZETCQYMHSA-N 0 0 193.268 0.275 10 0 ACAERN CCc1nc2n(n1)C[C@H](CO)CC2 258079897 573678291 /nfs/dbraw/zinc/67/82/91/573678291.db2.gz BDWXKZUTFIUGRB-SSDOTTSWSA-N 0 0 181.239 0.395 10 0 ACAERN CCOC(=O)[C@@H]1CO[C@H](C)C[C@@H]1O 259550079 573678313 /nfs/dbraw/zinc/67/83/13/573678313.db2.gz HFBGNCYFNCWCED-PRJMDXOYSA-N 0 0 188.223 0.335 10 0 ACAERN C[C@@H](c1cncs1)N(C)CC(N)=O 393547443 573678335 /nfs/dbraw/zinc/67/83/35/573678335.db2.gz 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/nfs/dbraw/zinc/68/88/40/573688840.db2.gz OLAUPZPZNUCICL-BDAKNGLRSA-N 0 0 172.224 0.564 10 0 ACAERN [NH3+][C@@H](CCOCC(F)F)C(=O)[O-] 130853549 573688892 /nfs/dbraw/zinc/68/88/92/573688892.db2.gz CNZTWBRHWHEKHQ-BYPYZUCNSA-N 0 0 183.154 0.070 10 0 ACAERN CCCN1C(=O)[C@H]2COCCN2C1=O 83876930 573688900 /nfs/dbraw/zinc/68/89/00/573688900.db2.gz HSOFAZAJSOEPEW-SSDOTTSWSA-N 0 0 198.222 0.059 10 0 ACAERN CCCn1cnnc1[C@@H]1COCCN1 83877041 573688914 /nfs/dbraw/zinc/68/89/14/573688914.db2.gz CZDIZOXKJXZYCY-QMMMGPOBSA-N 0 0 196.254 0.349 10 0 ACAERN C[C@@]1(c2nnc(CN)o2)CCCOC1 258093908 573688920 /nfs/dbraw/zinc/68/89/20/573688920.db2.gz NIKZCIORGJGJSR-SECBINFHSA-N 0 0 197.238 0.596 10 0 ACAERN CCc1nnc([C@H]2COCCN2)[nH]1 83876959 573689564 /nfs/dbraw/zinc/68/95/64/573689564.db2.gz SKADFGOYYOWYSQ-ZCFIWIBFSA-N 0 0 182.227 0.028 10 0 ACAERN NO[C@H]1CCOC2(CCC2)C1 86905406 573688950 /nfs/dbraw/zinc/68/89/50/573688950.db2.gz SKRWKLGSESIKEZ-ZETCQYMHSA-N 0 0 157.213 0.978 10 0 ACAERN CC[C@H](CO)C(=O)NCCCCF 308417145 573688961 /nfs/dbraw/zinc/68/89/61/573688961.db2.gz REPRJOMLPOHJCM-MRVPVSSYSA-N 0 0 191.246 0.871 10 0 ACAERN Cn1cc(COC(=O)C(F)F)cn1 308421339 573688973 /nfs/dbraw/zinc/68/89/73/573688973.db2.gz SXDSNDTWGMQZBZ-UHFFFAOYSA-N 0 0 190.149 0.728 10 0 ACAERN Cc1nc(CF)ncc1N 258510938 573688982 /nfs/dbraw/zinc/68/89/82/573688982.db2.gz LKQZFZQLOGTPMX-UHFFFAOYSA-N 0 0 141.149 0.837 10 0 ACAERN CCn1ccnc1-c1cnc(N)cn1 83891415 573689022 /nfs/dbraw/zinc/68/90/22/573689022.db2.gz ZFAQTJQAQDBMOI-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN C[C@H](O)CC(=O)N1CCCC1 78963593 573689049 /nfs/dbraw/zinc/68/90/49/573689049.db2.gz KIWSJMLUNSQPMS-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN C[C@@H]1NC(=S)N(C)[C@](C)(O)[C@@H]1C 238479012 573689575 /nfs/dbraw/zinc/68/95/75/573689575.db2.gz DOFNCMMENCKPSZ-GKROBHDKSA-N 0 0 188.296 0.539 10 0 ACAERN CON[C@@H]1CCO[C@]2(CCOC2)C1 86903242 573689081 /nfs/dbraw/zinc/68/90/81/573689081.db2.gz NTNHOQPPYLGRCS-RKDXNWHRSA-N 0 0 187.239 0.476 10 0 ACAERN 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/nfs/dbraw/zinc/68/97/31/573689731.db2.gz XKUNCSNMLNEXND-UHFFFAOYSA-N 0 0 193.206 0.273 10 0 ACAERN NO[C@H]1CCOC2(CCOCC2)C1 86905428 573689764 /nfs/dbraw/zinc/68/97/64/573689764.db2.gz MYVHMDJKEAORJL-QMMMGPOBSA-N 0 0 187.239 0.605 10 0 ACAERN CCC(=O)CNC(=O)[C@@H]1C[C@@H]1OC 716765368 573689788 /nfs/dbraw/zinc/68/97/88/573689788.db2.gz WXFAIVYSKQGDJB-SFYZADRCSA-N 0 0 185.223 0.117 10 0 ACAERN Cc1ccc2nc(CCO)nn2c1 258093724 573689804 /nfs/dbraw/zinc/68/98/04/573689804.db2.gz XKRJGVPMYSUGJC-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN CC(C)C[C@H]([NH3+])C1(C(=O)[O-])COC1 259159741 573689834 /nfs/dbraw/zinc/68/98/34/573689834.db2.gz BVYAYTBHDQTRNG-ZETCQYMHSA-N 0 0 187.239 0.461 10 0 ACAERN OC[C@H]1CCO[C@@]2(CCOC2)C1 86908006 573689842 /nfs/dbraw/zinc/68/98/42/573689842.db2.gz OLAUPZPZNUCICL-IUCAKERBSA-N 0 0 172.224 0.564 10 0 ACAERN C[C@]1(CO)C=CCC[C@@H]1O 238478667 573689854 /nfs/dbraw/zinc/68/98/54/573689854.db2.gz BIBJVRUBIWAIIZ-JGVFFNPUSA-N 0 0 142.198 0.696 10 0 ACAERN 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/nfs/dbraw/zinc/68/99/38/573689938.db2.gz LHYRKJFOOIHGPI-LURJTMIESA-N 0 0 154.169 0.416 10 0 ACAERN Cc1[nH]c(=O)c2c(C)n(C)[n-]c1-2 238478731 573689950 /nfs/dbraw/zinc/68/99/50/573689950.db2.gz ATBGEUVGKUSGAG-BYPYZUCNSA-N 0 0 165.196 0.533 10 0 ACAERN CC[C@H](O)C(=O)OC[C@@H]1CCOC1 308420973 573689970 /nfs/dbraw/zinc/68/99/70/573689970.db2.gz ORSAFBAFSVUVDW-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN CC(C)c1c([C@@H]([NH3+])C(=O)[O-])nnn1C 214936477 573690003 /nfs/dbraw/zinc/69/00/03/573690003.db2.gz KJGCCVYRAQYXPA-RXMQYKEDSA-N 0 0 198.226 0.023 10 0 ACAERN C[C@H](CO)c1ccc([C@@H](O)CO)cc1 258093561 573690078 /nfs/dbraw/zinc/69/00/78/573690078.db2.gz OEXXCDPXBLPXGR-KCJUWKMLSA-N 0 0 196.246 0.808 10 0 ACAERN CCOC(=O)[C@H](N)COCC(F)F 130847500 573690119 /nfs/dbraw/zinc/69/01/19/573690119.db2.gz MICZHMJKKAPTGN-RXMQYKEDSA-N 0 0 197.181 0.159 10 0 ACAERN C[C@@H](C1=CCC=C1)[C@@H](O)CO 238479147 573690186 /nfs/dbraw/zinc/69/01/86/573690186.db2.gz CRSCYNHLGFMPHG-CBAPKCEASA-N 0 0 154.209 0.862 10 0 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NYUODSQCZGHBFK-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@@H]1CC[N@H+](CC(=O)[N-]OC)C1 308421734 573690322 /nfs/dbraw/zinc/69/03/22/573690322.db2.gz OXLJHCLYVAUMJR-MRVPVSSYSA-N 0 0 186.255 0.396 10 0 ACAERN Cc1ccc(C[C@](C)([NH3+])C(=O)[O-])nc1 238478874 573690331 /nfs/dbraw/zinc/69/03/31/573690331.db2.gz LUSPAOMSJOMMMB-JTQLQIEISA-N 0 0 194.234 0.735 10 0 ACAERN [NH3+][C@H](CCOCC(F)F)C(=O)[O-] 130853759 573690493 /nfs/dbraw/zinc/69/04/93/573690493.db2.gz CNZTWBRHWHEKHQ-SCSAIBSYSA-N 0 0 183.154 0.070 10 0 ACAERN C1COC[C@@H](c2nnc(C3CC3)[nH]2)N1 83876980 573690346 /nfs/dbraw/zinc/69/03/46/573690346.db2.gz GVMXORKMJKVOKM-ZETCQYMHSA-N 0 0 194.238 0.343 10 0 ACAERN Cn1nnc2ccc(CCON)cc21 258085616 573690371 /nfs/dbraw/zinc/69/03/71/573690371.db2.gz NONGZQZGSZUEOW-UHFFFAOYSA-N 0 0 192.222 0.401 10 0 ACAERN C[C@]([NH3+])(CCOCC(F)F)C(=O)[O-] 130844680 573690399 /nfs/dbraw/zinc/69/03/99/573690399.db2.gz FSKPYYHFFAEBMH-ZETCQYMHSA-N 0 0 197.181 0.460 10 0 ACAERN C[C@H](C1CC1)[N@@H+]1CCOC[C@@H]1C(=O)[O-] 83877486 573690400 /nfs/dbraw/zinc/69/04/00/573690400.db2.gz GRBIYFMMYSBJRA-VXNVDRBHSA-N 0 0 199.250 0.570 10 0 ACAERN NO[C@@H]1CCOC2(CCC2)C1 86905403 573690407 /nfs/dbraw/zinc/69/04/07/573690407.db2.gz SKRWKLGSESIKEZ-SSDOTTSWSA-N 0 0 157.213 0.978 10 0 ACAERN C/C=C/Cn1nc(COC)oc1=O 308417172 573690411 /nfs/dbraw/zinc/69/04/11/573690411.db2.gz NPDACEIKNICAFB-ONEGZZNKSA-N 0 0 184.195 0.559 10 0 ACAERN CC(C)n1cc([C@@H]([NH3+])CC(=O)[O-])nn1 214935996 573690420 /nfs/dbraw/zinc/69/04/20/573690420.db2.gz GUKJCYVJGZGTFO-LURJTMIESA-N 0 0 198.226 0.334 10 0 ACAERN CCO[C@H](C)[C@H](O)c1ncnn1C 393589006 573690421 /nfs/dbraw/zinc/69/04/21/573690421.db2.gz ISPCMONOXNINSI-RQJHMYQMSA-N 0 0 185.227 0.274 10 0 ACAERN CN[C@@H](NN)c1ccc2c(c1)CCO2 259165181 573690438 /nfs/dbraw/zinc/69/04/38/573690438.db2.gz IYTCSMXJJGUDLO-JTQLQIEISA-N 0 0 193.250 0.303 10 0 ACAERN CCC[C@H](CON)C(=O)OC 258510901 573690505 /nfs/dbraw/zinc/69/05/05/573690505.db2.gz LIAZKKTWHFPRCH-ZCFIWIBFSA-N 0 0 161.201 0.466 10 0 ACAERN C[C@H](O)[C@@](C)(O)C(F)(F)F 238478974 573690479 /nfs/dbraw/zinc/69/04/79/573690479.db2.gz XWUYXCJSDRUXHC-IUYQGCFVSA-N 0 0 158.119 0.681 10 0 ACAERN OCCC[C@@H](O)CC1CC1 236489233 573690488 /nfs/dbraw/zinc/69/04/88/573690488.db2.gz DJCUKXRSQHFGEI-MRVPVSSYSA-N 0 0 144.214 0.920 10 0 ACAERN CCOCC[C@@H](NN)C(C)C 126828468 573690453 /nfs/dbraw/zinc/69/04/53/573690453.db2.gz UQKFFGOSKXXYJJ-MRVPVSSYSA-N 0 0 160.261 0.901 10 0 ACAERN O=CN[C@@H]1CCCSC1 122107680 573700497 /nfs/dbraw/zinc/70/04/97/573700497.db2.gz XMQBZXORSCHULD-ZCFIWIBFSA-N 0 0 145.227 0.628 10 0 ACAERN Cc1cncc(-c2nc(N)n[nH]2)c1 83891982 573691163 /nfs/dbraw/zinc/69/11/63/573691163.db2.gz JKJIGWKOVTUCHX-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN COC(=O)[C@@H](CO)c1cccnc1 258094060 573691224 /nfs/dbraw/zinc/69/12/24/573691224.db2.gz JVVXKEHPPBCSJZ-QMMMGPOBSA-N 0 0 181.191 0.331 10 0 ACAERN Nc1cncnc1NCc1cc[nH]n1 86919755 573691255 /nfs/dbraw/zinc/69/12/55/573691255.db2.gz OOIXFNYQRXTJAR-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN COC(=O)[C@@H](C)c1noc2c1OCC2 259556711 573691268 /nfs/dbraw/zinc/69/12/68/573691268.db2.gz CAJWQJZTDOPTSP-YFKPBYRVSA-N 0 0 197.190 0.886 10 0 ACAERN COC(=O)[C@@H](CCO)c1cccnc1 308419393 573691283 /nfs/dbraw/zinc/69/12/83/573691283.db2.gz TZWBBQCORZHTSQ-VIFPVBQESA-N 0 0 195.218 0.721 10 0 ACAERN CC[C@@H](O)C(=O)OCCC[C@@H](C)O 308418344 573691318 /nfs/dbraw/zinc/69/13/18/573691318.db2.gz NUMLJCAYECPIJE-HTQZYQBOSA-N 0 0 190.239 0.462 10 0 ACAERN C/C=C(/C)[C@@H](O)[C@H](C)O 237979752 573691338 /nfs/dbraw/zinc/69/13/38/573691338.db2.gz JKMUXYJYSGLFAP-SXGPTOSISA-N 0 0 130.187 0.694 10 0 ACAERN CCO[C@H]1OCC[C@H]1O 198493634 573691351 /nfs/dbraw/zinc/69/13/51/573691351.db2.gz IPJRRYLNJRWFFL-RITPCOANSA-N 0 0 132.159 0.130 10 0 ACAERN CCCCN1CCC[C@H](O)C1=O 259164839 573691353 /nfs/dbraw/zinc/69/13/53/573691353.db2.gz AJOSTVBMCCNXEW-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN CNO[C@@H]1CCSC1 257851072 573691372 /nfs/dbraw/zinc/69/13/72/573691372.db2.gz RPMPTSRCQXOBTA-RXMQYKEDSA-N 0 0 133.216 0.643 10 0 ACAERN O=C1CC(C(=O)[O-])([C@@H]2CCC[NH2+]C2)C1 258084997 573691375 /nfs/dbraw/zinc/69/13/75/573691375.db2.gz MPEHTNFZCUGJMG-SSDOTTSWSA-N 0 0 197.234 0.420 10 0 ACAERN CCOC(=O)/C=C1\CCOCCN1 258093806 573691380 /nfs/dbraw/zinc/69/13/80/573691380.db2.gz XBEUDRYZLYSINN-BQYQJAHWSA-N 0 0 185.223 0.443 10 0 ACAERN CCCN(CCO)c1ncncc1N 86919800 573691399 /nfs/dbraw/zinc/69/13/99/573691399.db2.gz VDVKHRLJQYEEHF-UHFFFAOYSA-N 0 0 196.254 0.268 10 0 ACAERN C[C@H]([NH2+]CC1CCC1)c1nnnn1C 308676308 573691453 /nfs/dbraw/zinc/69/14/53/573691453.db2.gz WHIKAWQXPJPHOT-ZETCQYMHSA-N 0 0 195.270 0.661 10 0 ACAERN CC[C@H](O)C(=O)OCCC[C@H](C)O 308418354 573691456 /nfs/dbraw/zinc/69/14/56/573691456.db2.gz NUMLJCAYECPIJE-YUMQZZPRSA-N 0 0 190.239 0.462 10 0 ACAERN CCCn1cnnc1[C@H]1COCCN1 83877045 573691457 /nfs/dbraw/zinc/69/14/57/573691457.db2.gz CZDIZOXKJXZYCY-MRVPVSSYSA-N 0 0 196.254 0.349 10 0 ACAERN C[C@]1(CO)CC[C@]2(C)O[C@@H](O)C[C@@H]12 238479705 573691489 /nfs/dbraw/zinc/69/14/89/573691489.db2.gz JHBRCANQMSBGIH-JLIMGVALSA-N 0 0 186.251 0.892 10 0 ACAERN [NH3+]C[C@H]1CCOCC[C@H]1C(=O)[O-] 259162279 573691754 /nfs/dbraw/zinc/69/17/54/573691754.db2.gz HLYQDKJKCPTZIM-RNFRBKRXSA-N 0 0 173.212 0.073 10 0 ACAERN OC(O)CCc1ccccc1 78975051 573691582 /nfs/dbraw/zinc/69/15/82/573691582.db2.gz FJMFHOANOVUSQL-UHFFFAOYSA-N 0 0 152.193 0.930 10 0 ACAERN COC(=O)[C@H](C)c1noc2c1OCC2 259556709 573691585 /nfs/dbraw/zinc/69/15/85/573691585.db2.gz CAJWQJZTDOPTSP-RXMQYKEDSA-N 0 0 197.190 0.886 10 0 ACAERN COC(=O)[C@H](C(C)C)S(C)(=O)=O 259162478 573691600 /nfs/dbraw/zinc/69/16/00/573691600.db2.gz GUMMLFKOVSUYCX-LURJTMIESA-N 0 0 194.252 0.229 10 0 ACAERN CC(C)N(C)c1ncncc1N 86918910 573691603 /nfs/dbraw/zinc/69/16/03/573691603.db2.gz VUFUJWGFPSJJNC-UHFFFAOYSA-N 0 0 166.228 0.903 10 0 ACAERN CC(C)(C)N1CC[C@H](CO)OC1=O 259162471 573691643 /nfs/dbraw/zinc/69/16/43/573691643.db2.gz CKNIFTUVVNIYEE-SSDOTTSWSA-N 0 0 187.239 0.988 10 0 ACAERN Nc1cncnc1N1CCCOCC1 86920647 573691764 /nfs/dbraw/zinc/69/17/64/573691764.db2.gz CAUHKDITHQXOHP-UHFFFAOYSA-N 0 0 194.238 0.286 10 0 ACAERN Cc1ccccc1N[NH+]=C1NCCN1 238479723 573691693 /nfs/dbraw/zinc/69/16/93/573691693.db2.gz FMVCPSFBPUEEEF-UHFFFAOYSA-N 0 0 190.250 0.871 10 0 ACAERN C[C@H](CO)c1ccc([C@H](O)CO)cc1 258093564 573692802 /nfs/dbraw/zinc/69/28/02/573692802.db2.gz OEXXCDPXBLPXGR-LDYMZIIASA-N 0 0 196.246 0.808 10 0 ACAERN O=C1CC[C@H](O)CN1Cc1ccco1 259164758 573692813 /nfs/dbraw/zinc/69/28/13/573692813.db2.gz AHMPDHWOWMRQTA-QMMMGPOBSA-N 0 0 195.218 0.763 10 0 ACAERN C[C@H]1CN(c2ncncc2N)CCO1 86918905 573692929 /nfs/dbraw/zinc/69/29/29/573692929.db2.gz WEOIZUDYBFBPGM-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN NC(=S)CC(=O)NCc1ccoc1 130728578 573692934 /nfs/dbraw/zinc/69/29/34/573692934.db2.gz HLQWFGFCKIDCMR-UHFFFAOYSA-N 0 0 198.247 0.572 10 0 ACAERN CC(C)N1C(=O)[C@H]2COCCN2C1=O 83876908 573692937 /nfs/dbraw/zinc/69/29/37/573692937.db2.gz QZUIXSOIPWHHLW-SSDOTTSWSA-N 0 0 198.222 0.058 10 0 ACAERN O=C([O-])C[NH2+]CCC1CCOCC1 258880934 573692472 /nfs/dbraw/zinc/69/24/72/573692472.db2.gz BTRDRGFNENXLBA-UHFFFAOYSA-N 0 0 187.239 0.477 10 0 ACAERN c1nn2c3c1C[NH2+]C[C@H]3OCC2 237992509 573692505 /nfs/dbraw/zinc/69/25/05/573692505.db2.gz DNMWEIIVKLGBPJ-SSDOTTSWSA-N 0 0 165.196 0.058 10 0 ACAERN Nc1cncnc1N[C@H]1CCCOC1 86920761 573692546 /nfs/dbraw/zinc/69/25/46/573692546.db2.gz CIOVAQZQWBXOQZ-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN CCC(=CC(=O)N[C@H]1C[C@@H]1[NH3+])CC 308676365 573692549 /nfs/dbraw/zinc/69/25/49/573692549.db2.gz WJVQSBIBNMDOPU-IUCAKERBSA-N 0 0 182.267 0.949 10 0 ACAERN Cc1ccc(C2OCC(O)CO2)o1 238479827 573692557 /nfs/dbraw/zinc/69/25/57/573692557.db2.gz YZRJEKWRAGVOKT-UHFFFAOYSA-N 0 0 184.191 0.994 10 0 ACAERN COC(=O)CNc1cncc(N)c1 122078022 573692565 /nfs/dbraw/zinc/69/25/65/573692565.db2.gz RNPHHHMPTUJZIW-UHFFFAOYSA-N 0 0 181.195 0.249 10 0 ACAERN O=c1[nH]cc2[nH]c3c(cc1-2)COCC3 258093991 573692581 /nfs/dbraw/zinc/69/25/81/573692581.db2.gz XCMKVFJUKZOQGD-UHFFFAOYSA-N 0 0 190.202 0.398 10 0 ACAERN CCOC(=O)CC[C@@H]1C(=O)CCN1C 259557115 573692591 /nfs/dbraw/zinc/69/25/91/573692591.db2.gz HVKOPSDGELZGHF-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN Nc1cncnc1N1CCSCC1 86918983 573692604 /nfs/dbraw/zinc/69/26/04/573692604.db2.gz STUFGNTZKSIHTP-UHFFFAOYSA-N 0 0 196.279 0.612 10 0 ACAERN CCOCC(=O)N[C@H]1C[C@H]1C1CC1 393549392 573692619 /nfs/dbraw/zinc/69/26/19/573692619.db2.gz AGZRRJYAHBCWRD-IUCAKERBSA-N 0 0 183.251 0.938 10 0 ACAERN CN(c1ncncc1N)C1CC1 86919332 573692954 /nfs/dbraw/zinc/69/29/54/573692954.db2.gz WFIRSEQRMUGFGH-UHFFFAOYSA-N 0 0 164.212 0.657 10 0 ACAERN CC[C@@H](O)C(=O)OCCC[C@H](C)O 308418347 573692644 /nfs/dbraw/zinc/69/26/44/573692644.db2.gz NUMLJCAYECPIJE-JGVFFNPUSA-N 0 0 190.239 0.462 10 0 ACAERN C[C@@H](C(N)=O)[C@@H](O)c1ccco1 238479848 573692669 /nfs/dbraw/zinc/69/26/69/573692669.db2.gz FDFQOKZFWSLZKE-IYSWYEEDSA-N 0 0 169.180 0.434 10 0 ACAERN CCn1cc(-c2cnc(N)cn2)cn1 83891378 573692671 /nfs/dbraw/zinc/69/26/71/573692671.db2.gz SRVZJWJYQRNPEA-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN Cc1cc(O)cc([C@@](C)([NH3+])C(=O)[O-])c1 238479668 573692679 /nfs/dbraw/zinc/69/26/79/573692679.db2.gz FXXXTNYECVREFN-SNVBAGLBSA-N 0 0 195.218 0.959 10 0 ACAERN C[N@H+](CCC(=O)[O-])[C@H](CN)C1CC1 126722637 573692956 /nfs/dbraw/zinc/69/29/56/573692956.db2.gz SNCFEQHKIBWJLH-MRVPVSSYSA-N 0 0 186.255 0.130 10 0 ACAERN CC(C)n1cnnc1[C@H]1COCCN1 83877054 573692838 /nfs/dbraw/zinc/69/28/38/573692838.db2.gz VZMISWMTSMZAKU-MRVPVSSYSA-N 0 0 196.254 0.520 10 0 ACAERN COC[C@@H](C)N(C)c1ncncc1N 86919863 573692871 /nfs/dbraw/zinc/69/28/71/573692871.db2.gz IXLXMXPYNNJGCM-SSDOTTSWSA-N 0 0 196.254 0.530 10 0 ACAERN O=C(OC1CCCC1)[C@@H]1COCCN1 83876626 573692875 /nfs/dbraw/zinc/69/28/75/573692875.db2.gz LMTKEPWTLQKPIE-VIFPVBQESA-N 0 0 199.250 0.461 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1ncncc1N 86920530 573692898 /nfs/dbraw/zinc/69/28/98/573692898.db2.gz MJJCLPAMBQNFOP-VDTYLAMSSA-N 0 0 164.212 0.879 10 0 ACAERN O=C(NC1CCC1)C1(CO)CCC1 258880972 573694213 /nfs/dbraw/zinc/69/42/13/573694213.db2.gz XPUWOQBMHGISEQ-UHFFFAOYSA-N 0 0 183.251 0.818 10 0 ACAERN ONCc1cccc(C2=NCCO2)c1 258088165 573694407 /nfs/dbraw/zinc/69/44/07/573694407.db2.gz NUQOLYCFAQAZHG-UHFFFAOYSA-N 0 0 192.218 0.942 10 0 ACAERN C=C=C([C@H](C)O)[C@@]1(C)CO1 238481060 573693797 /nfs/dbraw/zinc/69/37/97/573693797.db2.gz WSKRVSXGRCCSCZ-POYBYMJQSA-N 0 0 140.182 0.867 10 0 ACAERN C[C@]1(C2=CCCCC2)C(=O)NN=C1N 238482045 573693814 /nfs/dbraw/zinc/69/38/14/573693814.db2.gz YVVYMEKVRRRJHN-SNVBAGLBSA-N 0 0 193.250 0.895 10 0 ACAERN NOC[C@H]1Cc2cc(O)ccc2O1 258086448 573693841 /nfs/dbraw/zinc/69/38/41/573693841.db2.gz NCOVFZZNQYYRIR-MRVPVSSYSA-N 0 0 181.191 0.586 10 0 ACAERN OCCC[C@@H](O)C1=CCCO1 236489172 573693851 /nfs/dbraw/zinc/69/38/51/573693851.db2.gz OSRWLNIDCPLZSE-SSDOTTSWSA-N 0 0 158.197 0.424 10 0 ACAERN c1cc2c(cn1)nnn2[C@@H]1CCOC1 258086062 573693852 /nfs/dbraw/zinc/69/38/52/573693852.db2.gz BJCIALKSUCSIBY-SSDOTTSWSA-N 0 0 190.206 0.788 10 0 ACAERN C[C@H](O)c1noc(CCCO)n1 258088307 573693904 /nfs/dbraw/zinc/69/39/04/573693904.db2.gz RJMMTMYLVRHIES-YFKPBYRVSA-N 0 0 172.184 0.048 10 0 ACAERN CCN(C)c1ncncc1N 86919328 573693911 /nfs/dbraw/zinc/69/39/11/573693911.db2.gz OHAWHLHSUSEDKK-UHFFFAOYSA-N 0 0 152.201 0.515 10 0 ACAERN CC(=O)N1CCC[C@H]1[C@@H](C)C(N)=O 238480940 573694001 /nfs/dbraw/zinc/69/40/01/573694001.db2.gz HFXMYNMUJYECDN-SVRRBLITSA-N 0 0 184.239 0.119 10 0 ACAERN COC(=O)[C@@H](C)Nc1ncncc1N 86920022 573694039 /nfs/dbraw/zinc/69/40/39/573694039.db2.gz WABMPAKYXLKVMV-RXMQYKEDSA-N 0 0 196.210 0.032 10 0 ACAERN NOCCc1c(O)ccc2c1OCO2 258087946 573694045 /nfs/dbraw/zinc/69/40/45/573694045.db2.gz NRGXXPHVTPYWLL-UHFFFAOYSA-N 0 0 197.190 0.554 10 0 ACAERN c1cc2c(cn1)nnn2[C@H]1CCOC1 258086065 573694078 /nfs/dbraw/zinc/69/40/78/573694078.db2.gz BJCIALKSUCSIBY-ZETCQYMHSA-N 0 0 190.206 0.788 10 0 ACAERN Cn1ccnc1-c1cnc(N)cn1 83891414 573694113 /nfs/dbraw/zinc/69/41/13/573694113.db2.gz LWNPZPMTSLYKGY-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@@H]1C[C@H]1Nc1ncncc1N 86920537 573694165 /nfs/dbraw/zinc/69/41/65/573694165.db2.gz MJJCLPAMBQNFOP-IYSWYEEDSA-N 0 0 164.212 0.879 10 0 ACAERN CCOCC(=O)N[C@H]1C[C@@H]1C1CC1 393549390 573694187 /nfs/dbraw/zinc/69/41/87/573694187.db2.gz AGZRRJYAHBCWRD-BDAKNGLRSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1CC[C@@H](C)[C@@H](O)[C@@H]1O 238481271 573694188 /nfs/dbraw/zinc/69/41/88/573694188.db2.gz VISISNRHDOHGKV-ULAWRXDQSA-N 0 0 144.214 0.774 10 0 ACAERN COC[C@H](C)Nc1ncncc1N 86919037 573694422 /nfs/dbraw/zinc/69/44/22/573694422.db2.gz KFOYQKHSPYGXQY-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN C[C@H]1N[C@H](C(C)(C)C)OC1=O 238482053 573694214 /nfs/dbraw/zinc/69/42/14/573694214.db2.gz XTVLOZGPCAZVMU-VDTYLAMSSA-N 0 0 157.213 0.894 10 0 ACAERN Nc1cncnc1NC[C@@H]1CCCO1 86919127 573694210 /nfs/dbraw/zinc/69/42/10/573694210.db2.gz YTDPBFFYDWVBHQ-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN COC(=O)CCNc1ncncc1N 86919757 573694235 /nfs/dbraw/zinc/69/42/35/573694235.db2.gz ASJJHLAMZGMWJU-UHFFFAOYSA-N 0 0 196.210 0.034 10 0 ACAERN CCN(CC)c1ncncc1N 86918869 573694254 /nfs/dbraw/zinc/69/42/54/573694254.db2.gz YFXUWBAJYNKMHP-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN CCOCC(=O)N[C@@H]1C[C@@H]1C1CC1 393549394 573694278 /nfs/dbraw/zinc/69/42/78/573694278.db2.gz AGZRRJYAHBCWRD-RKDXNWHRSA-N 0 0 183.251 0.938 10 0 ACAERN Cn1nccc1-c1cnc(N)cn1 83891411 573694426 /nfs/dbraw/zinc/69/44/26/573694426.db2.gz LQAIHQRHJKYOCI-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(=O)[C@]1(F)CCOC1 257851146 573694325 /nfs/dbraw/zinc/69/43/25/573694325.db2.gz RSBRBAMSSSDDMJ-LURJTMIESA-N 0 0 132.134 0.704 10 0 ACAERN CCO[C@@H](C)[C@@H](O)c1ncnn1C 393589002 573694331 /nfs/dbraw/zinc/69/43/31/573694331.db2.gz ISPCMONOXNINSI-NKWVEPMBSA-N 0 0 185.227 0.274 10 0 ACAERN c1nc2c3n1CCO[C@@H]3CNC2 237992439 573694333 /nfs/dbraw/zinc/69/43/33/573694333.db2.gz KRGSCZLJFMGPET-SSDOTTSWSA-N 0 0 165.196 0.058 10 0 ACAERN C[C@@H]1CN(c2ncncc2N)CCO1 86918902 573694344 /nfs/dbraw/zinc/69/43/44/573694344.db2.gz WEOIZUDYBFBPGM-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN COc1ccccc1[C@H](CO)CNN 257851132 573694353 /nfs/dbraw/zinc/69/43/53/573694353.db2.gz OXDBGIWZVXGFSW-QMMMGPOBSA-N 0 0 196.250 0.234 10 0 ACAERN CCc1nnc([C@@H]2COCCN2)[nH]1 83876957 573694361 /nfs/dbraw/zinc/69/43/61/573694361.db2.gz SKADFGOYYOWYSQ-LURJTMIESA-N 0 0 182.227 0.028 10 0 ACAERN Cc1cc([C@@H](C)NCC(N)=O)no1 308419373 573695151 /nfs/dbraw/zinc/69/51/51/573695151.db2.gz SAMGJQFHOVUJJL-ZCFIWIBFSA-N 0 0 183.211 0.119 10 0 ACAERN Cc1ccc([C@@H](O)CO)c(C)n1 238481417 573695642 /nfs/dbraw/zinc/69/56/42/573695642.db2.gz SJOWEIMWQACBDN-VIFPVBQESA-N 0 0 167.208 0.724 10 0 ACAERN C[C@H]1CCCN[C@@H]1C(=O)OC1COC1 235633628 573695657 /nfs/dbraw/zinc/69/56/57/573695657.db2.gz PKYWJAYVXWCONX-CBAPKCEASA-N 0 0 199.250 0.317 10 0 ACAERN c1nc2c(c(N3CCCC3)n1)CNC2 257851265 573695160 /nfs/dbraw/zinc/69/51/60/573695160.db2.gz OYZBOAIHQYDKSP-UHFFFAOYSA-N 0 0 190.250 0.680 10 0 ACAERN C/C=C(/C)[C@@H](O)CCO 237979399 573695161 /nfs/dbraw/zinc/69/51/61/573695161.db2.gz RZIAROLWTONMJP-NFNQMPKISA-N 0 0 130.187 0.696 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(C)o1 259163348 573695163 /nfs/dbraw/zinc/69/51/63/573695163.db2.gz VSBMHTFCKBLJLR-SSDOTTSWSA-N 0 0 169.180 0.933 10 0 ACAERN CNc1cncc(NCCCO)c1 122090488 573695180 /nfs/dbraw/zinc/69/51/80/573695180.db2.gz JCTZEZQQBOTJCD-UHFFFAOYSA-N 0 0 181.239 0.918 10 0 ACAERN Nc1cccc2c1NCCS2(=O)=O 259164872 573695203 /nfs/dbraw/zinc/69/52/03/573695203.db2.gz IRGXQWYZMMZFAF-UHFFFAOYSA-N 0 0 198.247 0.468 10 0 ACAERN c1nc2c3n1CCO[C@H]3CNC2 237992468 573695249 /nfs/dbraw/zinc/69/52/49/573695249.db2.gz KRGSCZLJFMGPET-ZETCQYMHSA-N 0 0 165.196 0.058 10 0 ACAERN Nc1cncnc1N1CCC[C@H](O)C1 86919449 573695263 /nfs/dbraw/zinc/69/52/63/573695263.db2.gz NXFPBIFFBADFJF-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@@H]1C(=O)NCC(=O)N1CCC1CC1 83913492 573695285 /nfs/dbraw/zinc/69/52/85/573695285.db2.gz DWXVBOKCWANHBZ-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@H]1N[C@H](C(C)(C)C)NC1=O 238482034 573695286 /nfs/dbraw/zinc/69/52/86/573695286.db2.gz UCZOQEGNJDJFPB-VDTYLAMSSA-N 0 0 156.229 0.467 10 0 ACAERN CO[C@H]1C[C@H](CNC(C)=O)C1 714728780 573695289 /nfs/dbraw/zinc/69/52/89/573695289.db2.gz BVTHNRWWRBRKST-ZKCHVHJHSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1ccc([C@@H](O)CNC=O)cc1 238481345 573695336 /nfs/dbraw/zinc/69/53/36/573695336.db2.gz MMCHJJNCWAMURO-JTQLQIEISA-N 0 0 179.219 0.774 10 0 ACAERN c1nn2c3c1C[NH2+]C[C@@H]3OCC2 237992539 573695354 /nfs/dbraw/zinc/69/53/54/573695354.db2.gz DNMWEIIVKLGBPJ-ZETCQYMHSA-N 0 0 165.196 0.058 10 0 ACAERN C[C@]1(C[C@H](O)CO)CCCCC1=O 238482060 573695368 /nfs/dbraw/zinc/69/53/68/573695368.db2.gz HGILCVQACDZGMK-WCBMZHEXSA-N 0 0 186.251 0.879 10 0 ACAERN CON(C)c1ncncc1N 86919649 573695385 /nfs/dbraw/zinc/69/53/85/573695385.db2.gz IHPWIWMICXGEJF-UHFFFAOYSA-N 0 0 154.173 0.056 10 0 ACAERN COCCOC(=O)CN(C)C(C)C 308419084 573695413 /nfs/dbraw/zinc/69/54/13/573695413.db2.gz OANHVVVLANBVIO-UHFFFAOYSA-N 0 0 189.255 0.516 10 0 ACAERN C[N@@H+]1CC[C@@H](Nc2ncncc2N)C1 86919880 573695442 /nfs/dbraw/zinc/69/54/42/573695442.db2.gz SAQAUDRZWZPBHR-SSDOTTSWSA-N 0 0 193.254 0.175 10 0 ACAERN COC(=O)[C@@H](C(C)C)S(C)(=O)=O 259162481 573695471 /nfs/dbraw/zinc/69/54/71/573695471.db2.gz GUMMLFKOVSUYCX-ZCFIWIBFSA-N 0 0 194.252 0.229 10 0 ACAERN Nc1cncnc1NC1CCOCC1 86919636 573695475 /nfs/dbraw/zinc/69/54/75/573695475.db2.gz CCGPQSACGHMGHG-UHFFFAOYSA-N 0 0 194.238 0.650 10 0 ACAERN Cc1ccc([C@@H](O)CC(N)=O)cc1 238480983 573695480 /nfs/dbraw/zinc/69/54/80/573695480.db2.gz SZNGCDREKOQMKE-VIFPVBQESA-N 0 0 179.219 0.904 10 0 ACAERN C[C@H]1CCN(c2ncncc2N)C1 86919737 573695548 /nfs/dbraw/zinc/69/55/48/573695548.db2.gz YAVWMBVHAUWIEG-ZETCQYMHSA-N 0 0 178.239 0.905 10 0 ACAERN CC/C=C(/C)[C@H](O)CO 198490815 573695587 /nfs/dbraw/zinc/69/55/87/573695587.db2.gz DTNYPVJWEJFYAA-FXXDRWHHSA-N 0 0 130.187 0.696 10 0 ACAERN Cn1cnc2c(CON)cccc21 258086376 573695615 /nfs/dbraw/zinc/69/56/15/573695615.db2.gz WEXAEZQVDUMPMI-UHFFFAOYSA-N 0 0 177.207 0.964 10 0 ACAERN C[C@@H](O)c1noc(CCCO)n1 258088304 573695623 /nfs/dbraw/zinc/69/56/23/573695623.db2.gz RJMMTMYLVRHIES-RXMQYKEDSA-N 0 0 172.184 0.048 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1ncnn1C 393589001 573695745 /nfs/dbraw/zinc/69/57/45/573695745.db2.gz ISPCMONOXNINSI-BQBZGAKWSA-N 0 0 185.227 0.274 10 0 ACAERN O=C1CC[C@@H](O)CN1Cc1ccco1 259164756 573695764 /nfs/dbraw/zinc/69/57/64/573695764.db2.gz AHMPDHWOWMRQTA-MRVPVSSYSA-N 0 0 195.218 0.763 10 0 ACAERN COC(C)(CN1CCOCC1)OC 308418493 573695772 /nfs/dbraw/zinc/69/57/72/573695772.db2.gz NVZBWPWZBIWYSU-UHFFFAOYSA-N 0 0 189.255 0.328 10 0 ACAERN CC[C@@H]1NC(=O)[C@H]2CCCCN2C1=O 86929734 573696062 /nfs/dbraw/zinc/69/60/62/573696062.db2.gz QOVXGYIPHFYIPO-JGVFFNPUSA-N 0 0 196.250 0.276 10 0 ACAERN CN[C@H](NN)c1ccc2c(c1)CCO2 259165184 573695817 /nfs/dbraw/zinc/69/58/17/573695817.db2.gz IYTCSMXJJGUDLO-SNVBAGLBSA-N 0 0 193.250 0.303 10 0 ACAERN CC(C)[C@H]1C(=O)N[C@@H]2CCCN2C1=O 198484494 573695852 /nfs/dbraw/zinc/69/58/52/573695852.db2.gz DLSUHFPRLXCWPH-YUMQZZPRSA-N 0 0 196.250 0.337 10 0 ACAERN C[C@H](O)[C@H](C)CC(=O)N(C)C 238481503 573695876 /nfs/dbraw/zinc/69/58/76/573695876.db2.gz CEKGDEFGGYRSMR-RQJHMYQMSA-N 0 0 159.229 0.482 10 0 ACAERN C[C@H]1NC(=O)CN(CCC2CC2)C1=O 83913489 573696065 /nfs/dbraw/zinc/69/60/65/573696065.db2.gz DOYIBLKDXSZHDH-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN Cn1cc(/C=C\CO)cn1 212000795 573695983 /nfs/dbraw/zinc/69/59/83/573695983.db2.gz WXJJXFWBPIVOJP-IHWYPQMZSA-N 0 0 138.170 0.426 10 0 ACAERN Cc1cncc(C(=O)NC(N)=O)c1 83892778 573695998 /nfs/dbraw/zinc/69/59/98/573695998.db2.gz VRJBIRIVRBMKQW-UHFFFAOYSA-N 0 0 179.179 0.199 10 0 ACAERN C[C@]1([C@H]2CCOC2)OC[C@@H](CO)O1 258416319 573696020 /nfs/dbraw/zinc/69/60/20/573696020.db2.gz BQMGSIYPSGNBLN-YIZRAAEISA-N 0 0 188.223 0.147 10 0 ACAERN CC(=CC(=O)[O-])NC(=[NH2+])CF 238481893 573696022 /nfs/dbraw/zinc/69/60/22/573696022.db2.gz SKWGAXVJXXXKJU-DUXPYHPUSA-N 0 0 160.148 0.511 10 0 ACAERN NC(=O)NCCC1CC1 83894114 573696026 /nfs/dbraw/zinc/69/60/26/573696026.db2.gz ZWNFYRLDRLHRPB-UHFFFAOYSA-N 0 0 128.175 0.455 10 0 ACAERN Cn1ccc(Nc2ncncc2N)n1 86926479 573696030 /nfs/dbraw/zinc/69/60/30/573696030.db2.gz GVCCQLSOXKGQEL-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN C[C@H](O)CCN1O[C@H](C2CC2)CC1=O 257848655 573700006 /nfs/dbraw/zinc/70/00/06/573700006.db2.gz MAWAFIBKAZNWQV-CBAPKCEASA-N 0 0 199.250 0.700 10 0 ACAERN Nc1cncnc1OC[C@H]1CCCO1 86926598 573700014 /nfs/dbraw/zinc/70/00/14/573700014.db2.gz SOOMJZAKXOQYET-SSDOTTSWSA-N 0 0 195.222 0.617 10 0 ACAERN COCCc1nnc(CCOC)o1 308424906 573700753 /nfs/dbraw/zinc/70/07/53/573700753.db2.gz QNNMDGZLXNTIAJ-UHFFFAOYSA-N 0 0 186.211 0.447 10 0 ACAERN O=C1OCCCN1C[C@H](O)C(F)F 236522141 573700758 /nfs/dbraw/zinc/70/07/58/573700758.db2.gz VFCVLAZICFRLTP-YFKPBYRVSA-N 0 0 195.165 0.455 10 0 ACAERN CCOCC(=O)N[C@H]1[C@H]2CCC[C@H]21 393553028 573700875 /nfs/dbraw/zinc/70/08/75/573700875.db2.gz JPLKZGJOUASZAI-DIYOJNKTSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H](O)[C@H](C)OC(=O)N(C)C 238482267 573700831 /nfs/dbraw/zinc/70/08/31/573700831.db2.gz FNLNDSPKTMJKCN-WDSKDSINSA-N 0 0 161.201 0.454 10 0 ACAERN CSc1nnc(C2(N)CC2)o1 259171415 573700805 /nfs/dbraw/zinc/70/08/05/573700805.db2.gz KXRYKJDYYTZMNA-UHFFFAOYSA-N 0 0 171.225 0.739 10 0 ACAERN CCOCC1=CN=C(C)S1(=O)=O 258088817 573700818 /nfs/dbraw/zinc/70/08/18/573700818.db2.gz HUMWPWRJDQXPPY-UHFFFAOYSA-N 0 0 189.236 0.711 10 0 ACAERN CC1(C)C[C@]([NH3+])(C(=O)[O-])C(C)(C)O1 86927762 573700835 /nfs/dbraw/zinc/70/08/35/573700835.db2.gz LZELWRGMWGEKFW-VIFPVBQESA-N 0 0 187.239 0.746 10 0 ACAERN C[C@@]1(C2CC2)CC(=O)O[C@H]1O 238482203 573700837 /nfs/dbraw/zinc/70/08/37/573700837.db2.gz GVLNXISHQACVCO-SFYZADRCSA-N 0 0 156.181 0.668 10 0 ACAERN CC[C@H](O)C(=O)OCCCC(C)=O 308425171 573700840 /nfs/dbraw/zinc/70/08/40/573700840.db2.gz QSNMKPBORZWOOU-QMMMGPOBSA-N 0 0 188.223 0.670 10 0 ACAERN O=C1C[C@H](O)CN1CCC1CC1 83912812 573699199 /nfs/dbraw/zinc/69/91/99/573699199.db2.gz LRBMOWLAPYKJNK-QMMMGPOBSA-N 0 0 169.224 0.380 10 0 ACAERN COC(=O)C(F)(F)[C@@H]1CC[N@H+](C)C1 257848971 573699223 /nfs/dbraw/zinc/69/92/23/573699223.db2.gz OHTNBLODRSPZQZ-ZCFIWIBFSA-N 0 0 193.193 0.746 10 0 ACAERN O=C1CCN(CCC2CC2)C1=O 83895115 573699249 /nfs/dbraw/zinc/69/92/49/573699249.db2.gz QJVVAGXUYPZEMM-UHFFFAOYSA-N 0 0 167.208 0.588 10 0 ACAERN C[C@H]1Cc2ccc(N)cc2C(=O)N1 238483325 573699255 /nfs/dbraw/zinc/69/92/55/573699255.db2.gz KXQBMDZYWOAGAN-LURJTMIESA-N 0 0 176.219 0.943 10 0 ACAERN CC(C)[C@H](CO)Nc1ncncc1N 86926452 573699267 /nfs/dbraw/zinc/69/92/67/573699267.db2.gz HKSBMGAKKOGBRJ-QMMMGPOBSA-N 0 0 196.254 0.488 10 0 ACAERN Nc1cncnc1NCc1ncc[nH]1 86926217 573699288 /nfs/dbraw/zinc/69/92/88/573699288.db2.gz YNPSXFPTSIVHQW-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN CC[C@H]1NC(=O)[C@H]2CCCCN2C1=O 86929732 573699333 /nfs/dbraw/zinc/69/93/33/573699333.db2.gz QOVXGYIPHFYIPO-HTQZYQBOSA-N 0 0 196.250 0.276 10 0 ACAERN C[NH2+]C[C@H](C(=O)[O-])c1ccc(N)cc1 238311832 573699342 /nfs/dbraw/zinc/69/93/42/573699342.db2.gz SYZGECDMJCUZDB-VIFPVBQESA-N 0 0 194.234 0.656 10 0 ACAERN C[C@H](O)CNc1cncc(N)c1 122125798 573699367 /nfs/dbraw/zinc/69/93/67/573699367.db2.gz IWRFJVCGVHWSBV-LURJTMIESA-N 0 0 167.212 0.457 10 0 ACAERN CC1(C)OC[C@@H](CC(=O)CCO)O1 393551052 573699387 /nfs/dbraw/zinc/69/93/87/573699387.db2.gz YVBBNUCTSHFPLF-MRVPVSSYSA-N 0 0 188.223 0.480 10 0 ACAERN CCC1=C(C)[C@H](CO)[C@@H]1CO 224560384 573699424 /nfs/dbraw/zinc/69/94/24/573699424.db2.gz DJADSDNIIXGMBZ-DTWKUNHWSA-N 0 0 156.225 0.944 10 0 ACAERN OCCOc1nc(F)c(F)cc1F 236511200 573699437 /nfs/dbraw/zinc/69/94/37/573699437.db2.gz DETTYLJMZRCNRS-UHFFFAOYSA-N 0 0 193.124 0.870 10 0 ACAERN OCCC[C@H](O)[C@@H]1CCOC1 236495862 573699442 /nfs/dbraw/zinc/69/94/42/573699442.db2.gz UULFDRBHNNIBLP-SFYZADRCSA-N 0 0 160.213 0.156 10 0 ACAERN C[C@H](O)C(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 238482419 573699469 /nfs/dbraw/zinc/69/94/69/573699469.db2.gz HMBIQYOMMOZQSI-BIIVOSGPSA-N 0 0 197.234 0.090 10 0 ACAERN CC(C)[N@@H+]1CC[C@H](N/C=C\C(=O)[O-])C1 389367222 573699484 /nfs/dbraw/zinc/69/94/84/573699484.db2.gz WBOVCIZEFMIQRC-LVCFMKKZSA-N 0 0 198.266 0.657 10 0 ACAERN CC(C)(O)CNc1ncncc1N 86926310 573699526 /nfs/dbraw/zinc/69/95/26/573699526.db2.gz IHPKITDNEFOOPI-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN CCn1c(C(=O)[O-])cnc1C[NH2+]C 257848479 573699542 /nfs/dbraw/zinc/69/95/42/573699542.db2.gz AXTHFOPJHQKPJP-UHFFFAOYSA-N 0 0 183.211 0.321 10 0 ACAERN Cc1cc2c(cn1)C[C@]([NH3+])(C(=O)[O-])C2 238482716 573699557 /nfs/dbraw/zinc/69/95/57/573699557.db2.gz CXALDCSTWZVCBF-JTQLQIEISA-N 0 0 192.218 0.271 10 0 ACAERN Cc1noc([C@@H]2CC[NH2+]C2)c1C(=O)[O-] 257848029 573699596 /nfs/dbraw/zinc/69/95/96/573699596.db2.gz OCBIMNIHSGROLQ-ZCFIWIBFSA-N 0 0 196.206 0.758 10 0 ACAERN CCCn1ncnc1[C@H]1COC[C@@H]1O 687965203 573699610 /nfs/dbraw/zinc/69/96/10/573699610.db2.gz FDXJLPQGYOTGES-YUMQZZPRSA-N 0 0 197.238 0.163 10 0 ACAERN CS[C@H](C)CNC#N 122100962 573699626 /nfs/dbraw/zinc/69/96/26/573699626.db2.gz URXHSLNUJWADIN-RXMQYKEDSA-N 0 0 130.216 0.809 10 0 ACAERN CCC(=O)C1(C(=O)OC)COC1 259171500 573699635 /nfs/dbraw/zinc/69/96/35/573699635.db2.gz PNBARTRPVVHMGL-UHFFFAOYSA-N 0 0 172.180 0.155 10 0 ACAERN C[C@@H](O)CNc1cncc(N)c1 122126056 573699645 /nfs/dbraw/zinc/69/96/45/573699645.db2.gz IWRFJVCGVHWSBV-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN O=C(NOCCO)[C@@H]1C=CCCC1 393551559 573699653 /nfs/dbraw/zinc/69/96/53/573699653.db2.gz SOUDAKPQNHTWBE-MRVPVSSYSA-N 0 0 185.223 0.383 10 0 ACAERN COC(=O)CC(=O)N(C)c1cc[nH]c1 258884934 573699693 /nfs/dbraw/zinc/69/96/93/573699693.db2.gz HEZHXYRHJKJTNN-UHFFFAOYSA-N 0 0 196.206 0.541 10 0 ACAERN CC(C)[C@H]1CCNN1 257848403 573699708 /nfs/dbraw/zinc/69/97/08/573699708.db2.gz QVNLKSRRRUIPSH-ZCFIWIBFSA-N 0 0 114.192 0.509 10 0 ACAERN Cc1nn(C)c(C)c1OC[C@H](C)O 83893124 573699711 /nfs/dbraw/zinc/69/97/11/573699711.db2.gz UWTOXFJYJUBGKM-LURJTMIESA-N 0 0 184.239 0.797 10 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Nc1cncnc1NCc1c[nH]cn1 86926375 573699847 /nfs/dbraw/zinc/69/98/47/573699847.db2.gz CGMLFHLTZSVYKH-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN CCCn1ncnc1[C@@H]1COC[C@H]1O 687965179 573699854 /nfs/dbraw/zinc/69/98/54/573699854.db2.gz FDXJLPQGYOTGES-HTQZYQBOSA-N 0 0 197.238 0.163 10 0 ACAERN OCCC[C@H](O)C1=CCCO1 236495306 573699867 /nfs/dbraw/zinc/69/98/67/573699867.db2.gz OSRWLNIDCPLZSE-ZETCQYMHSA-N 0 0 158.197 0.424 10 0 ACAERN Cc1cnc(N)c([C@H]2CNC(=O)C2)c1 238482499 573699995 /nfs/dbraw/zinc/69/99/95/573699995.db2.gz SPPOWFZTFQVUNR-SSDOTTSWSA-N 0 0 191.234 0.576 10 0 ACAERN C/C=C/C(=O)O[C@H](C)CO 237994503 573699957 /nfs/dbraw/zinc/69/99/57/573699957.db2.gz IFVPSRANUAUOSR-FCJGRKLLSA-N 0 0 144.170 0.487 10 0 ACAERN C/C=C/C1OCC(O)CO1 237998581 573699965 /nfs/dbraw/zinc/69/99/65/573699965.db2.gz ZMZVULSPCIPFBK-NSCUHMNNSA-N 0 0 144.170 0.296 10 0 ACAERN NC(=O)c1nc(-c2ccccn2)c[nH]1 259168864 573699974 /nfs/dbraw/zinc/69/99/74/573699974.db2.gz VAJISDIDFAFZHH-UHFFFAOYSA-N 0 0 188.190 0.571 10 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179.219 0.886 10 0 ACAERN CC(C)N1CC(=O)N2CCC[C@@H]2C1=O 86931325 573700242 /nfs/dbraw/zinc/70/02/42/573700242.db2.gz LMZALACKEYHEEV-MRVPVSSYSA-N 0 0 196.250 0.228 10 0 ACAERN C[C@@](O)(CCCO)c1ccc[nH]1 259169126 573700252 /nfs/dbraw/zinc/70/02/52/573700252.db2.gz GTOIUYSVYBLYHY-SECBINFHSA-N 0 0 169.224 0.995 10 0 ACAERN CC(C)(NC(=O)C[NH3+])c1ccco1 83906523 573700270 /nfs/dbraw/zinc/70/02/70/573700270.db2.gz LOCVKHLFKIHFMF-UHFFFAOYSA-N 0 0 182.223 0.590 10 0 ACAERN Cc1noc([C@H]2CC[NH2+]C2)c1C(=O)[O-] 257848028 573700917 /nfs/dbraw/zinc/70/09/17/573700917.db2.gz OCBIMNIHSGROLQ-LURJTMIESA-N 0 0 196.206 0.758 10 0 ACAERN COC(=O)C[C@H](N)c1nccs1 145986626 573700291 /nfs/dbraw/zinc/70/02/91/573700291.db2.gz HDBZHSVAXIFWSH-YFKPBYRVSA-N 0 0 186.236 0.706 10 0 ACAERN C/C=C/C1=CC(=O)O[C@H]1O 237997633 573700332 /nfs/dbraw/zinc/70/03/32/573700332.db2.gz JKIZJDSGFJMADC-TYWZFMJISA-N 0 0 140.138 0.364 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)CO[C@H](O)C2 238482683 573700383 /nfs/dbraw/zinc/70/03/83/573700383.db2.gz CTQWTODAZFCCEV-QMMMGPOBSA-N 0 0 181.191 0.074 10 0 ACAERN COC(=O)C(F)(F)[C@H]1CC[N@H+](C)C1 257848970 573700396 /nfs/dbraw/zinc/70/03/96/573700396.db2.gz OHTNBLODRSPZQZ-LURJTMIESA-N 0 0 193.193 0.746 10 0 ACAERN Cc1nc2ncc(O)cn2n1 258099718 573700420 /nfs/dbraw/zinc/70/04/20/573700420.db2.gz DVFKHXHMUKNHIM-UHFFFAOYSA-N 0 0 150.141 0.138 10 0 ACAERN C[C@@H](O)CCN1O[C@@H](C2CC2)CC1=O 257848658 573700431 /nfs/dbraw/zinc/70/04/31/573700431.db2.gz MAWAFIBKAZNWQV-VXNVDRBHSA-N 0 0 199.250 0.700 10 0 ACAERN Cc1cncc(-c2nc(CN)no2)c1 83892712 573700440 /nfs/dbraw/zinc/70/04/40/573700440.db2.gz UBZPKFXUMJQYRI-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN COc1cccc([C@@H](CO)CNN)c1 257848997 573700442 /nfs/dbraw/zinc/70/04/42/573700442.db2.gz OIWREVRODBKHHO-SECBINFHSA-N 0 0 196.250 0.234 10 0 ACAERN CC[C@](C)(CO)Nc1ncncc1N 86926222 573700926 /nfs/dbraw/zinc/70/09/26/573700926.db2.gz ONPSCWKRQRGVHX-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN CC(=O)CNC(=O)c1cncc(C)c1 83892058 573700470 /nfs/dbraw/zinc/70/04/70/573700470.db2.gz QMMVJQCUNXJYGV-UHFFFAOYSA-N 0 0 192.218 0.709 10 0 ACAERN CSc1nnc(C2(CO)CC2)o1 259165958 573700478 /nfs/dbraw/zinc/70/04/78/573700478.db2.gz KMRRYDBWRYULRQ-UHFFFAOYSA-N 0 0 186.236 0.815 10 0 ACAERN COC(=O)[C@](N)(C1CC1)C(C)(F)F 257848076 573700479 /nfs/dbraw/zinc/70/04/79/573700479.db2.gz ODEMXDMYQDHORL-MRVPVSSYSA-N 0 0 193.193 0.922 10 0 ACAERN COc1ccc(-n2nncc2N)cc1 257848988 573700555 /nfs/dbraw/zinc/70/05/55/573700555.db2.gz OIMBLABMVGNJJA-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN CC[C@@H](CO)Nc1cncc(N)c1 122122887 573700558 /nfs/dbraw/zinc/70/05/58/573700558.db2.gz APVUZMXQSPYOTC-QMMMGPOBSA-N 0 0 181.239 0.847 10 0 ACAERN CN1CCC(=O)N2CCCC[C@H]2C1=O 86929661 573700567 /nfs/dbraw/zinc/70/05/67/573700567.db2.gz KHXOUXNQODCMFI-QMMMGPOBSA-N 0 0 196.250 0.230 10 0 ACAERN O[C@@H](CC1OCCO1)C1CC1 236519587 573700570 /nfs/dbraw/zinc/70/05/70/573700570.db2.gz GSYHXIFZDHFRQS-ZETCQYMHSA-N 0 0 158.197 0.520 10 0 ACAERN CN(C)[C@H](NN)c1ccc[nH]1 259168341 573700581 /nfs/dbraw/zinc/70/05/81/573700581.db2.gz MGJWVGIISGINIH-ZETCQYMHSA-N 0 0 154.217 0.038 10 0 ACAERN CNc1cncc(N[C@H](C)CO)c1 122127995 573700589 /nfs/dbraw/zinc/70/05/89/573700589.db2.gz SJFOGYVRIWERPB-SSDOTTSWSA-N 0 0 181.239 0.916 10 0 ACAERN Cc1cnc2nc(CN)oc2c1 259168726 573700595 /nfs/dbraw/zinc/70/05/95/573700595.db2.gz KRJMIRFVHKJCEI-UHFFFAOYSA-N 0 0 163.180 0.990 10 0 ACAERN CCOC(=O)CNCc1cocn1 308425483 573700628 /nfs/dbraw/zinc/70/06/28/573700628.db2.gz QWTMRLFAEJGUSB-UHFFFAOYSA-N 0 0 184.195 0.327 10 0 ACAERN O=C1C=CC(=O)N1CCC1CC1 83895270 573700637 /nfs/dbraw/zinc/70/06/37/573700637.db2.gz SAXCMMCHJYWXLN-UHFFFAOYSA-N 0 0 165.192 0.712 10 0 ACAERN O=C1CC[C@@H](F)CCN1 259169645 573700693 /nfs/dbraw/zinc/70/06/93/573700693.db2.gz HTWRHIRSZOEHAS-RXMQYKEDSA-N 0 0 131.150 0.625 10 0 ACAERN CC[C@H](CO)Nc1cncc(N)c1 122123068 573700694 /nfs/dbraw/zinc/70/06/94/573700694.db2.gz APVUZMXQSPYOTC-MRVPVSSYSA-N 0 0 181.239 0.847 10 0 ACAERN CCCc1c[nH]c(C2(CO)COC2)n1 259171466 573700941 /nfs/dbraw/zinc/70/09/41/573700941.db2.gz VEUIQKZWDIWCEF-UHFFFAOYSA-N 0 0 196.250 0.623 10 0 ACAERN [NH3+][C@@H]1COc2cccc(C(=O)[O-])c2C1 257848170 573700970 /nfs/dbraw/zinc/70/09/70/573700970.db2.gz OFJKMNDVJJEGTN-LURJTMIESA-N 0 0 193.202 0.647 10 0 ACAERN Nc1cncnc1OC[C@@H]1CCCO1 86926597 573700974 /nfs/dbraw/zinc/70/09/74/573700974.db2.gz SOOMJZAKXOQYET-ZETCQYMHSA-N 0 0 195.222 0.617 10 0 ACAERN Cc1ccc(C)c(C(=O)[C@H](N)CO)c1 259168510 573700978 /nfs/dbraw/zinc/70/09/78/573700978.db2.gz MHWHOFXVTNXPSJ-SNVBAGLBSA-N 0 0 193.246 0.806 10 0 ACAERN C[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1C 86929658 573701068 /nfs/dbraw/zinc/70/10/68/573701068.db2.gz UHUSFUDZKMFTJX-YUMQZZPRSA-N 0 0 196.250 0.228 10 0 ACAERN C[N@H+](CCC(=O)[O-])Cc1cc[nH]c1 258886943 573701084 /nfs/dbraw/zinc/70/10/84/573701084.db2.gz MNTSJEISIZKJGV-UHFFFAOYSA-N 0 0 182.223 0.921 10 0 ACAERN O[C@@H](C1CC1)[C@@H](O)C1=CCCCO1 236522242 573701132 /nfs/dbraw/zinc/70/11/32/573701132.db2.gz RHQBSASSANIZRR-UWVGGRQHSA-N 0 0 184.235 0.813 10 0 ACAERN OCc1noc(-c2cncs2)n1 236516426 573701174 /nfs/dbraw/zinc/70/11/74/573701174.db2.gz UNEDFETTYNIEIZ-UHFFFAOYSA-N 0 0 183.192 0.685 10 0 ACAERN O=C(C1CCOCC1)[C@H](O)C1CC1 236524867 573701184 /nfs/dbraw/zinc/70/11/84/573701184.db2.gz AMDKETPDVFVAKC-SECBINFHSA-N 0 0 184.235 0.753 10 0 ACAERN CC(C)[C@@H](CO)Nc1ncncc1N 86926450 573701187 /nfs/dbraw/zinc/70/11/87/573701187.db2.gz HKSBMGAKKOGBRJ-MRVPVSSYSA-N 0 0 196.254 0.488 10 0 ACAERN O[C@@H](c1cncnc1)[C@@H](O)C1CC1 236522850 573701205 /nfs/dbraw/zinc/70/12/05/573701205.db2.gz DKNAMQUWKGMJGM-IUCAKERBSA-N 0 0 180.207 0.281 10 0 ACAERN O=C([O-])C1([NH+]2CC=CC2)CCC1 122123133 573701220 /nfs/dbraw/zinc/70/12/20/573701220.db2.gz KCKBNPJJLHXUKN-UHFFFAOYSA-N 0 0 167.208 0.866 10 0 ACAERN O=C1CNc2cc(CO)ccc2N1 257848241 573701271 /nfs/dbraw/zinc/70/12/71/573701271.db2.gz APSHDRGABJWMNT-UHFFFAOYSA-N 0 0 178.191 0.543 10 0 ACAERN CC[C@@](C)(O)CNc1ncncc1N 86926313 573701280 /nfs/dbraw/zinc/70/12/80/573701280.db2.gz IXLUSJZDXVKQFP-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN Nc1cccc2c1OC(=O)CN2 257848330 573701399 /nfs/dbraw/zinc/70/13/99/573701399.db2.gz ATSLTYZCRJDUSC-UHFFFAOYSA-N 0 0 164.164 0.600 10 0 ACAERN C[C@H](O)[C@H](C)S(=O)(=O)C(C)(C)C 238482673 573701339 /nfs/dbraw/zinc/70/13/39/573701339.db2.gz CKEVGFTZSYLRLH-BQBZGAKWSA-N 0 0 194.296 0.969 10 0 ACAERN OCc1cn(Cc2ncccn2)cn1 236508403 573701360 /nfs/dbraw/zinc/70/13/60/573701360.db2.gz WQHHXSNOOFFCNM-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN CC[C@@](C)(CO)Nc1ncncc1N 86926220 573701404 /nfs/dbraw/zinc/70/14/04/573701404.db2.gz ONPSCWKRQRGVHX-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN CCOC(=O)C=C(N)COC 39135402 573701370 /nfs/dbraw/zinc/70/13/70/573701370.db2.gz AQCPKKWRAYNGNT-XQRVVYSFSA-N 0 0 159.185 0.039 10 0 ACAERN O=C(c1cnccn1)[C@@H](O)C1CC1 236521810 573701397 /nfs/dbraw/zinc/70/13/97/573701397.db2.gz FUWWPUCKQMSQHT-QMMMGPOBSA-N 0 0 178.191 0.430 10 0 ACAERN C[C@@H]1C[C@H](O)N2C(=O)C[C@@H]2S1 238482917 573701446 /nfs/dbraw/zinc/70/14/46/573701446.db2.gz OCHKVRNMJWYBTD-ZDLURKLDSA-N 0 0 173.237 0.389 10 0 ACAERN CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1C 86931303 573701464 /nfs/dbraw/zinc/70/14/64/573701464.db2.gz YIBLYJIQTAZRCB-HTQZYQBOSA-N 0 0 196.250 0.228 10 0 ACAERN CN[C@@H](N)c1ccc(C)o1 259557965 573701470 /nfs/dbraw/zinc/70/14/70/573701470.db2.gz UWIZJIGIIGMFEP-SSDOTTSWSA-N 0 0 140.186 0.765 10 0 ACAERN [NH3+][C@H]1COc2cccc(C(=O)[O-])c2C1 257848172 573701523 /nfs/dbraw/zinc/70/15/23/573701523.db2.gz OFJKMNDVJJEGTN-ZCFIWIBFSA-N 0 0 193.202 0.647 10 0 ACAERN Cc1cc2c(c(CO)n1)COC2 238482300 573701527 /nfs/dbraw/zinc/70/15/27/573701527.db2.gz YVZPZFWCKNASIB-UHFFFAOYSA-N 0 0 165.192 0.913 10 0 ACAERN C[C@H](O)[C@H](C)SC(N)=S 238482745 573701541 /nfs/dbraw/zinc/70/15/41/573701541.db2.gz FEDAKNXYTSHXHJ-IMJSIDKUSA-N 0 0 165.283 0.733 10 0 ACAERN CC[C@H](C(=O)OC)S(=O)(=O)CC 259169485 573701543 /nfs/dbraw/zinc/70/15/43/573701543.db2.gz HLONKIIBTDEKKD-ZCFIWIBFSA-N 0 0 194.252 0.373 10 0 ACAERN COC[C@H](C)[C@H](C)N1CCC(=O)C1=O 308687311 573701616 /nfs/dbraw/zinc/70/16/16/573701616.db2.gz QFHUBTGKJMEIIA-YUMQZZPRSA-N 0 0 199.250 0.459 10 0 ACAERN c1nc(CNC[C@@H]2COCCO2)co1 308685621 573701624 /nfs/dbraw/zinc/70/16/24/573701624.db2.gz ZITQHIFDOBNBEG-SECBINFHSA-N 0 0 198.222 0.180 10 0 ACAERN COc1ccc([C@H](N)NN)cc1 259169066 573701632 /nfs/dbraw/zinc/70/16/32/573701632.db2.gz CFTISZPBFQFWKG-MRVPVSSYSA-N 0 0 167.212 0.116 10 0 ACAERN CCOC(=O)NCC[C@@H](O)CC 122112618 573701635 /nfs/dbraw/zinc/70/16/35/573701635.db2.gz RIOMZXJIZNPICW-ZETCQYMHSA-N 0 0 175.228 0.894 10 0 ACAERN Cc1cn(CC2CCC2)c(=O)[nH]c1=O 83940566 573701641 /nfs/dbraw/zinc/70/16/41/573701641.db2.gz MKXBUECNRPBYDG-UHFFFAOYSA-N 0 0 194.234 0.645 10 0 ACAERN Cc1ccccc1N(C)CNN 259169592 573701659 /nfs/dbraw/zinc/70/16/59/573701659.db2.gz UIIUYBRUYMEYBA-UHFFFAOYSA-N 0 0 165.240 0.852 10 0 ACAERN Cc1ccc(C)c(C(=O)[C@@H](N)CO)c1 259168505 573701727 /nfs/dbraw/zinc/70/17/27/573701727.db2.gz MHWHOFXVTNXPSJ-JTQLQIEISA-N 0 0 193.246 0.806 10 0 ACAERN C[C@@H](CO)CNc1ncncc1N 86926302 573701665 /nfs/dbraw/zinc/70/16/65/573701665.db2.gz PTZOBFAGMRVSBE-ZCFIWIBFSA-N 0 0 182.227 0.099 10 0 ACAERN COC(=O)Cc1[nH]nc2c1SCC2 259558402 573701675 /nfs/dbraw/zinc/70/16/75/573701675.db2.gz CEMADVSKMMNJTN-UHFFFAOYSA-N 0 0 198.247 0.773 10 0 ACAERN O=C1CC[C@H](F)CCN1 259169647 573701682 /nfs/dbraw/zinc/70/16/82/573701682.db2.gz HTWRHIRSZOEHAS-YFKPBYRVSA-N 0 0 131.150 0.625 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)CO[C@@H](O)C2 238483020 573701704 /nfs/dbraw/zinc/70/17/04/573701704.db2.gz CTQWTODAZFCCEV-MRVPVSSYSA-N 0 0 181.191 0.074 10 0 ACAERN CCc1cnnn1[C@H](C)CC(=O)OC 259558357 573701705 /nfs/dbraw/zinc/70/17/05/573701705.db2.gz CDVJHCIQBHLLBG-SSDOTTSWSA-N 0 0 197.238 0.965 10 0 ACAERN OCCc1cnc(C[C@H]2CCCO2)o1 258099596 573702125 /nfs/dbraw/zinc/70/21/25/573702125.db2.gz NKNUCNYNNCAINJ-MRVPVSSYSA-N 0 0 197.234 0.931 10 0 ACAERN Cc1nc(Cl)c2n[nH]c(=O)n2c1C 83942254 573701743 /nfs/dbraw/zinc/70/17/43/573701743.db2.gz ZMMABNBBPLXAJG-UHFFFAOYSA-N 0 0 198.613 0.688 10 0 ACAERN O[C@@H](Cc1cncs1)[C@@H](O)C1CC1 236526092 573701759 /nfs/dbraw/zinc/70/17/59/573701759.db2.gz IMJFWTZHQNZEQP-IUCAKERBSA-N 0 0 199.275 0.817 10 0 ACAERN CC(C)[C@@H](O)c1nncn1C 75853771 573708173 /nfs/dbraw/zinc/70/81/73/573708173.db2.gz JMZAWUGNJMCTRH-ZCFIWIBFSA-N 0 0 155.201 0.505 10 0 ACAERN CN(CC(C)(C)O)c1ncncc1N 86926461 573701780 /nfs/dbraw/zinc/70/17/80/573701780.db2.gz MUOPMOPHPYRCJQ-UHFFFAOYSA-N 0 0 196.254 0.266 10 0 ACAERN C[C@H](O)CCN1O[C@@H](C2CC2)CC1=O 257848657 573702283 /nfs/dbraw/zinc/70/22/83/573702283.db2.gz MAWAFIBKAZNWQV-IONNQARKSA-N 0 0 199.250 0.700 10 0 ACAERN Cc1ncc(N=O)c(N)n1 238482756 573701882 /nfs/dbraw/zinc/70/18/82/573701882.db2.gz WYRGMNSGNWREGR-UHFFFAOYSA-N 0 0 138.130 0.765 10 0 ACAERN Nc1cncnc1OC[C@H]1CCOC1 86926729 573701915 /nfs/dbraw/zinc/70/19/15/573701915.db2.gz QEDFLOWAZOPMSH-ZETCQYMHSA-N 0 0 195.222 0.474 10 0 ACAERN COC(=O)[C@@](N)(C1CC1)C(C)(F)F 257848078 573701976 /nfs/dbraw/zinc/70/19/76/573701976.db2.gz ODEMXDMYQDHORL-QMMMGPOBSA-N 0 0 193.193 0.922 10 0 ACAERN COC(=O)CC(=O)NCC(C)(C)C 258887122 573701979 /nfs/dbraw/zinc/70/19/79/573701979.db2.gz HJTVEVSRTHSSMC-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN CCOC(=O)[C@@](C)(O)C[N@H+](C)CC 308425235 573702047 /nfs/dbraw/zinc/70/20/47/573702047.db2.gz QVJIMWNGOKMKOK-VIFPVBQESA-N 0 0 189.255 0.252 10 0 ACAERN O[C@@H](C1=CCCO1)C1(O)CCCC1 236518768 573702050 /nfs/dbraw/zinc/70/20/50/573702050.db2.gz JAEQARDVXBBBIM-VIFPVBQESA-N 0 0 184.235 0.957 10 0 ACAERN Cc1nc(C)n(-c2ncncc2N)n1 86926502 573702053 /nfs/dbraw/zinc/70/20/53/573702053.db2.gz NGFRNPYMQNZQLJ-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN C[C@H](O)[C@H](C)[C@@H](O)[C@@H]1CCCO1 238483000 573702064 /nfs/dbraw/zinc/70/20/64/573702064.db2.gz IBDIPMLLSLLGJV-XSPKLOCKSA-N 0 0 174.240 0.543 10 0 ACAERN C[C@@H](O)CCN1O[C@H](C2CC2)CC1=O 257848653 573702083 /nfs/dbraw/zinc/70/20/83/573702083.db2.gz MAWAFIBKAZNWQV-APPZFPTMSA-N 0 0 199.250 0.700 10 0 ACAERN CS[C@@H](C)CNC#N 122100769 573702091 /nfs/dbraw/zinc/70/20/91/573702091.db2.gz URXHSLNUJWADIN-YFKPBYRVSA-N 0 0 130.216 0.809 10 0 ACAERN CCOC(=O)N[C@@H](C)c1ncon1 308424890 573702104 /nfs/dbraw/zinc/70/21/04/573702104.db2.gz QMYGDCZCSRNQMY-YFKPBYRVSA-N 0 0 185.183 0.877 10 0 ACAERN CC[C@@H](O)C(=O)OCCCC(C)=O 308425170 573702294 /nfs/dbraw/zinc/70/22/94/573702294.db2.gz QSNMKPBORZWOOU-MRVPVSSYSA-N 0 0 188.223 0.670 10 0 ACAERN COc1ccccc1-n1nncc1N 257848152 573702129 /nfs/dbraw/zinc/70/21/29/573702129.db2.gz OEXMIYKNUKVQGD-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN COC[C@@H](C)CN(C)C(=O)N(C)C 308425115 573702302 /nfs/dbraw/zinc/70/23/02/573702302.db2.gz QQTNSJRYZIQNFJ-QMMMGPOBSA-N 0 0 188.271 0.882 10 0 ACAERN CC(C)(CO)Nc1cncc(N)c1 122124371 573702223 /nfs/dbraw/zinc/70/22/23/573702223.db2.gz DIMVMDSVJHIVDN-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN CC[C@H](O)[C@@H](C(C)=O)C(=O)OC 238309690 573702227 /nfs/dbraw/zinc/70/22/27/573702227.db2.gz TWMQFRYYRHAISD-NKWVEPMBSA-N 0 0 174.196 0.136 10 0 ACAERN OCCCCNc1ncns1 236507584 573702306 /nfs/dbraw/zinc/70/23/06/573702306.db2.gz SQHHSQJWTJEHEA-UHFFFAOYSA-N 0 0 173.241 0.723 10 0 ACAERN CCCCNC(=O)c1ccc(N)nn1 50694930 573702247 /nfs/dbraw/zinc/70/22/47/573702247.db2.gz JFWYAVXSFWLANE-UHFFFAOYSA-N 0 0 194.238 0.589 10 0 ACAERN O=C(CO)OCCCOCC(F)F 308425301 573702265 /nfs/dbraw/zinc/70/22/65/573702265.db2.gz WGGNHIXJSBKRPC-UHFFFAOYSA-N 0 0 198.165 0.194 10 0 ACAERN CC[C@@H]1NCN(CCCCF)C1=O 393553071 573703502 /nfs/dbraw/zinc/70/35/02/573703502.db2.gz VUIBVDRKVJNTEK-QMMMGPOBSA-N 0 0 188.246 0.904 10 0 ACAERN COC[C@@H](C)[C@@H](C)N1CCC(=O)C1=O 308687305 573703180 /nfs/dbraw/zinc/70/31/80/573703180.db2.gz QFHUBTGKJMEIIA-HTQZYQBOSA-N 0 0 199.250 0.459 10 0 ACAERN C[C@@H]1C[C@@H](NCc2nc[nH]n2)CS1 86935366 573703151 /nfs/dbraw/zinc/70/31/51/573703151.db2.gz YVXIBKGVGKFBCL-RNFRBKRXSA-N 0 0 198.295 0.788 10 0 ACAERN O[C@@H](c1cccnc1)[C@@H](O)C1CC1 236522744 573703157 /nfs/dbraw/zinc/70/31/57/573703157.db2.gz IFZYHZSIYDQDTE-UWVGGRQHSA-N 0 0 179.219 0.886 10 0 ACAERN Cc1cc2c(cc1O)C[C@@H](N)C(=O)O2 238484046 573703228 /nfs/dbraw/zinc/70/32/28/573703228.db2.gz GPXTUWLEZRXFTC-SSDOTTSWSA-N 0 0 193.202 0.489 10 0 ACAERN Cc1ccnn2c(N)nnc12 75843724 573703248 /nfs/dbraw/zinc/70/32/48/573703248.db2.gz ODRHLSJTQXMHPX-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN Cn1c(C[NH3+])cnc1-c1ccncc1 108252552 573703262 /nfs/dbraw/zinc/70/32/62/573703262.db2.gz BIJRDWGDGQOAHJ-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN CCOC[C@]1(O)CCSC1 86938195 573703533 /nfs/dbraw/zinc/70/35/33/573703533.db2.gz QJGBFFRYXKPWQA-SSDOTTSWSA-N 0 0 162.254 0.891 10 0 ACAERN C[C@H]1C[C@@]([NH3+])(C(=O)[O-])CS1 86937261 573703278 /nfs/dbraw/zinc/70/32/78/573703278.db2.gz HOWVMJRMNUJWHB-NJGYIYPDSA-N 0 0 161.226 0.294 10 0 ACAERN c1nc(CNC[C@H]2COCCO2)co1 308685622 573703322 /nfs/dbraw/zinc/70/33/22/573703322.db2.gz ZITQHIFDOBNBEG-VIFPVBQESA-N 0 0 198.222 0.180 10 0 ACAERN CNNC1CCCC1 145858559 573703329 /nfs/dbraw/zinc/70/33/29/573703329.db2.gz IAYQMOHXOMVPHT-UHFFFAOYSA-N 0 0 114.192 0.653 10 0 ACAERN O[C@@H](C1CCC1)[C@@H](O)C1CC1 236525833 573703340 /nfs/dbraw/zinc/70/33/40/573703340.db2.gz XNZPCDZLZTURHH-IUCAKERBSA-N 0 0 156.225 0.918 10 0 ACAERN C[C@H]1C[C@H](NCc2nc[nH]n2)CS1 86935365 573703423 /nfs/dbraw/zinc/70/34/23/573703423.db2.gz YVXIBKGVGKFBCL-BQBZGAKWSA-N 0 0 198.295 0.788 10 0 ACAERN Cc1ccc(-n2c(N)n[nH]c2=O)cc1 238483415 573703428 /nfs/dbraw/zinc/70/34/28/573703428.db2.gz CZEGUZIMAHYENX-UHFFFAOYSA-N 0 0 190.206 0.451 10 0 ACAERN COC(=O)CC1(CO)CCOCC1 257849845 573703543 /nfs/dbraw/zinc/70/35/43/573703543.db2.gz OOMNOTRTVYPODH-UHFFFAOYSA-N 0 0 188.223 0.339 10 0 ACAERN C[C@H]1Cc2ccc(O)c(=O)n2[C@@H]1O 238483460 573705392 /nfs/dbraw/zinc/70/53/92/573705392.db2.gz DSFCMLFKIDGJOF-YLWLKBPMSA-N 0 0 181.191 0.237 10 0 ACAERN C[C@H]1C[C@H]([NH2+]CC(=O)[O-])CS1 86934727 573705393 /nfs/dbraw/zinc/70/53/93/573705393.db2.gz FCMYOWJHWJJVSC-WDSKDSINSA-N 0 0 175.253 0.555 10 0 ACAERN Cc1ccnn2c(C=O)nnc12 75844258 573705403 /nfs/dbraw/zinc/70/54/03/573705403.db2.gz CBDNGRPMAPXPKM-UHFFFAOYSA-N 0 0 162.152 0.245 10 0 ACAERN O[C@@H](CC1OCCO1)C1CCC1 236519596 573704379 /nfs/dbraw/zinc/70/43/79/573704379.db2.gz CJLUJNMKZNCUMD-QMMMGPOBSA-N 0 0 172.224 0.910 10 0 ACAERN CCOC(=O)[C@]1(N)CS[C@H](C)C1 86937329 573704419 /nfs/dbraw/zinc/70/44/19/573704419.db2.gz ILGFAQAWZKIRPS-HTRCEHHLSA-N 0 0 189.280 0.772 10 0 ACAERN CCC(=O)Nc1nc(C[NH3+])co1 108255946 573704454 /nfs/dbraw/zinc/70/44/54/573704454.db2.gz AWDKTWYJRRSENK-UHFFFAOYSA-N 0 0 169.184 0.482 10 0 ACAERN O[C@@H]([C@@H]1CCOC1)C1(O)CCCC1 236523179 573704461 /nfs/dbraw/zinc/70/44/61/573704461.db2.gz PZSFVRSSCNLYBR-BDAKNGLRSA-N 0 0 186.251 0.689 10 0 ACAERN C=CC(=O)N(CC)CCOCCO 393553098 573705404 /nfs/dbraw/zinc/70/54/04/573705404.db2.gz WDKYIDPTCFBDCI-UHFFFAOYSA-N 0 0 187.239 0.030 10 0 ACAERN C[C@]1(Cl)NNC(=O)N[C@]1(C)Cl 238483718 573704485 /nfs/dbraw/zinc/70/44/85/573704485.db2.gz ISSXPEXUDITJLZ-WHFBIAKZSA-N 0 0 198.053 0.714 10 0 ACAERN O[C@@H](C1CC1)[C@@H](O)C1CC1 236522257 573704497 /nfs/dbraw/zinc/70/44/97/573704497.db2.gz ITPBIIXJYAWOSM-YUMQZZPRSA-N 0 0 142.198 0.528 10 0 ACAERN C[C@@H]([NH3+])c1coc(N)n1 108253602 573704508 /nfs/dbraw/zinc/70/45/08/573704508.db2.gz HIQOOJDEKGZJED-GSVOUGTGSA-N 0 0 127.147 0.277 10 0 ACAERN CCOC(=O)[C@@]1(N)CS[C@H](C)C1 86937328 573704518 /nfs/dbraw/zinc/70/45/18/573704518.db2.gz ILGFAQAWZKIRPS-SVRRBLITSA-N 0 0 189.280 0.772 10 0 ACAERN Cn1ncnc1C[C@@]1(O)CCSC1 86938310 573705464 /nfs/dbraw/zinc/70/54/64/573705464.db2.gz HFJHKQADDYAKBT-QMMMGPOBSA-N 0 0 199.279 0.226 10 0 ACAERN C[C@H]1CC[C@@H](CO)C1=O 238483625 573704528 /nfs/dbraw/zinc/70/45/28/573704528.db2.gz YSEMKVGEXGGABH-WDSKDSINSA-N 0 0 128.171 0.594 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CS[C@@H](C)C1 86937267 573704542 /nfs/dbraw/zinc/70/45/42/573704542.db2.gz QZBSGMUELMPXEC-XPUUQOCRSA-N 0 0 189.280 0.945 10 0 ACAERN O[C@]1([C@H]2CCOC2)CCSC1 86938100 573704564 /nfs/dbraw/zinc/70/45/64/573704564.db2.gz DYFLNXSBFOLJPQ-JGVFFNPUSA-N 0 0 174.265 0.891 10 0 ACAERN COC(=O)[C@]1(N)CS[C@H](C)C1 86937322 573704574 /nfs/dbraw/zinc/70/45/74/573704574.db2.gz NVQBICYUEUAAKI-IYSWYEEDSA-N 0 0 175.253 0.382 10 0 ACAERN C1=NCCN=C1c1noc2[nH]ccc12 238013429 573704592 /nfs/dbraw/zinc/70/45/92/573704592.db2.gz BTCJIDMWYAXZFJ-UHFFFAOYSA-N 0 0 188.190 0.807 10 0 ACAERN Cc1cc(C)c2nnc(C[NH3+])n2n1 75844904 573704601 /nfs/dbraw/zinc/70/46/01/573704601.db2.gz NWDIIYPTGTZFBR-UHFFFAOYSA-N 0 0 177.211 0.200 10 0 ACAERN O=C([O-])CCc1[nH+]cc2n1CCCN2 257849651 573705467 /nfs/dbraw/zinc/70/54/67/573705467.db2.gz OLBAZDDUSOCFRV-UHFFFAOYSA-N 0 0 195.222 0.716 10 0 ACAERN O[C@@H](C1CCC1)[C@H](O)C1CC1 236525961 573704626 /nfs/dbraw/zinc/70/46/26/573704626.db2.gz XNZPCDZLZTURHH-DTWKUNHWSA-N 0 0 156.225 0.918 10 0 ACAERN C[C@@]1(Cl)NC(=O)NN[C@]1(C)Cl 238483702 573704640 /nfs/dbraw/zinc/70/46/40/573704640.db2.gz ISSXPEXUDITJLZ-UHNVWZDZSA-N 0 0 198.053 0.714 10 0 ACAERN O[C@@]1([C@@H]2CCOC2)CCSC1 86938097 573705469 /nfs/dbraw/zinc/70/54/69/573705469.db2.gz DYFLNXSBFOLJPQ-SFYZADRCSA-N 0 0 174.265 0.891 10 0 ACAERN C[C@@H]1C[C@@]([NH3+])(C(=O)[O-])CS1 86937260 573704667 /nfs/dbraw/zinc/70/46/67/573704667.db2.gz HOWVMJRMNUJWHB-XINAWCOVSA-N 0 0 161.226 0.294 10 0 ACAERN O[C@@H](C1CC1)[C@H](O)c1cnccn1 236523624 573704673 /nfs/dbraw/zinc/70/46/73/573704673.db2.gz UBYFTWDKPAJRSM-DTWKUNHWSA-N 0 0 180.207 0.281 10 0 ACAERN C[C@@H](ON)[C@H]1CCCO1 259560123 573704685 /nfs/dbraw/zinc/70/46/85/573704685.db2.gz WWWLJHMBETUKAB-PHDIDXHHSA-N 0 0 131.175 0.444 10 0 ACAERN O[C@@H](Cc1ccoc1)[C@@H](O)C1CC1 236522834 573704693 /nfs/dbraw/zinc/70/46/93/573704693.db2.gz QJRNKPFKYSZVBY-UWVGGRQHSA-N 0 0 182.219 0.954 10 0 ACAERN C[C@@H]1C[C@]2(CS1)CC(=O)NC2=O 86934650 573704723 /nfs/dbraw/zinc/70/47/23/573704723.db2.gz WKTCOIGVEGOKFX-SVGQVSJJSA-N 0 0 185.248 0.545 10 0 ACAERN C[C@@H](CO)n1cc[nH]c1=O 108263865 573704728 /nfs/dbraw/zinc/70/47/28/573704728.db2.gz QFXWVOOTEFCXQS-YFKPBYRVSA-N 0 0 142.158 0.142 10 0 ACAERN O=c1ccn(CCC2CC2)c(=O)[nH]1 83940529 573704730 /nfs/dbraw/zinc/70/47/30/573704730.db2.gz MOGARNYDPFCPRN-UHFFFAOYSA-N 0 0 180.207 0.337 10 0 ACAERN C[C@@H]1C[C@H](NCc2nc[nH]n2)CS1 86935364 573704731 /nfs/dbraw/zinc/70/47/31/573704731.db2.gz YVXIBKGVGKFBCL-RQJHMYQMSA-N 0 0 198.295 0.788 10 0 ACAERN CNc1cncc(NCCC(N)=O)c1 122145939 573704733 /nfs/dbraw/zinc/70/47/33/573704733.db2.gz URZLLQQWZPBTRK-UHFFFAOYSA-N 0 0 194.238 0.411 10 0 ACAERN CC(=O)NCCNc1cncc(N)c1 122144667 573704760 /nfs/dbraw/zinc/70/47/60/573704760.db2.gz DQNKIYCYDPYSQS-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN O[C@H](C1=CCCO1)[C@@H](O)C1CC1 236523177 573704779 /nfs/dbraw/zinc/70/47/79/573704779.db2.gz IERASZCRATVQHI-DTWKUNHWSA-N 0 0 170.208 0.422 10 0 ACAERN Cn1cc(C[C@]2(O)CCSC2)cn1 86938213 573704826 /nfs/dbraw/zinc/70/48/26/573704826.db2.gz PQRGJPXWHUOMKR-SECBINFHSA-N 0 0 198.291 0.831 10 0 ACAERN CC(C)OCc1nc(N)cn1C 257849600 573704892 /nfs/dbraw/zinc/70/48/92/573704892.db2.gz BHPRHJBBUNQJLR-UHFFFAOYSA-N 0 0 169.228 0.927 10 0 ACAERN COCCc1nc(CC(C)=O)no1 258100528 573704939 /nfs/dbraw/zinc/70/49/39/573704939.db2.gz RZZKWKKCJFRMRL-UHFFFAOYSA-N 0 0 184.195 0.390 10 0 ACAERN O=C([O-])c1nnc(C[C@@H]2CCC[NH2+]2)o1 257849649 573704954 /nfs/dbraw/zinc/70/49/54/573704954.db2.gz OKXPUUKBOTVIGN-YFKPBYRVSA-N 0 0 197.194 0.062 10 0 ACAERN Cn1nc([C@@H]2CCCOC2)cc1CO 259171165 573704975 /nfs/dbraw/zinc/70/49/75/573704975.db2.gz IZPQORQYMGOGJW-MRVPVSSYSA-N 0 0 196.250 0.806 10 0 ACAERN COC[C@]1(O)CCSC1 86938199 573704992 /nfs/dbraw/zinc/70/49/92/573704992.db2.gz DFPOUPXYPAOXRE-ZCFIWIBFSA-N 0 0 148.227 0.501 10 0 ACAERN O=C([O-])c1nnc(C[C@H]2CCC[NH2+]2)o1 257849648 573705001 /nfs/dbraw/zinc/70/50/01/573705001.db2.gz OKXPUUKBOTVIGN-RXMQYKEDSA-N 0 0 197.194 0.062 10 0 ACAERN C[C@H]1CCCC(=O)OCCC(=O)N1 238483691 573705017 /nfs/dbraw/zinc/70/50/17/573705017.db2.gz ZDDZSNSYHPQLGX-ZETCQYMHSA-N 0 0 185.223 0.608 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CS[C@@H](C)C1 86937265 573705019 /nfs/dbraw/zinc/70/50/19/573705019.db2.gz KGLGLZBPZJNSEW-FSPLSTOPSA-N 0 0 175.253 0.555 10 0 ACAERN C[C@H]([NH3+])c1c(N)cnn1C 75845326 573705046 /nfs/dbraw/zinc/70/50/46/573705046.db2.gz OGAWZJIHQKFRSO-BYPYZUCNSA-N 0 0 140.190 0.022 10 0 ACAERN CC(C)N1CCN(N)C1=O 108263889 573705049 /nfs/dbraw/zinc/70/50/49/573705049.db2.gz ZTOZTJBWFAXVFQ-UHFFFAOYSA-N 0 0 143.190 0.006 10 0 ACAERN CCCc1nnc(CO)n1CCOC 126817969 573705054 /nfs/dbraw/zinc/70/50/54/573705054.db2.gz WDTGLWMJIFFTFU-UHFFFAOYSA-N 0 0 199.254 0.369 10 0 ACAERN OCc1ncc2sccn12 75844639 573705062 /nfs/dbraw/zinc/70/50/62/573705062.db2.gz AQWRASPCJNCNQN-UHFFFAOYSA-N 0 0 154.194 0.888 10 0 ACAERN O=Cc1nnc2sccn12 75844278 573705078 /nfs/dbraw/zinc/70/50/78/573705078.db2.gz DTFMRMKXEPLRPE-UHFFFAOYSA-N 0 0 153.166 0.603 10 0 ACAERN Nc1nc(N[C@@H]2CCCSC2)n[nH]1 122151863 573705079 /nfs/dbraw/zinc/70/50/79/573705079.db2.gz TVLIKXQKJSFZOJ-RXMQYKEDSA-N 0 0 199.283 0.694 10 0 ACAERN C[C@H]1C[C@]2(CS1)CC(=O)NC2=O 86934651 573705082 /nfs/dbraw/zinc/70/50/82/573705082.db2.gz WKTCOIGVEGOKFX-YLWLKBPMSA-N 0 0 185.248 0.545 10 0 ACAERN COc1ncc(C)c(N)c1OC 224566141 573705108 /nfs/dbraw/zinc/70/51/08/573705108.db2.gz RXFAGWUVUXIUPR-UHFFFAOYSA-N 0 0 168.196 0.989 10 0 ACAERN Cc1cn(C(F)F)c(=O)[nH]c1=O 83940598 573705112 /nfs/dbraw/zinc/70/51/12/573705112.db2.gz BVHUWHCJIOQNDL-UHFFFAOYSA-N 0 0 176.122 0.240 10 0 ACAERN Cc1nc(Cl)c2nnc(N)n2c1C 83942318 573705118 /nfs/dbraw/zinc/70/51/18/573705118.db2.gz HXJJAXAVEIVMHH-UHFFFAOYSA-N 0 0 197.629 0.977 10 0 ACAERN CN[C@@H](C(=O)OC)c1ccncc1 259176674 573705132 /nfs/dbraw/zinc/70/51/32/573705132.db2.gz WWAQZCXXFSSYLK-MRVPVSSYSA-N 0 0 180.207 0.515 10 0 ACAERN C[C@@H]1C[C@@H](NN)CS1 86937256 573705136 /nfs/dbraw/zinc/70/51/36/573705136.db2.gz RWEUCLMLTMAQGA-RFZPGFLSSA-N 0 0 132.232 0.344 10 0 ACAERN Cn1c(C[NH3+])cnc1-c1cccnc1 108252548 573705141 /nfs/dbraw/zinc/70/51/41/573705141.db2.gz KMQYFLJCNJSFLH-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN OCc1nc2c(s1)C[NH2+]CC2 75844617 573705157 /nfs/dbraw/zinc/70/51/57/573705157.db2.gz FFZZTKJNKVVIPP-UHFFFAOYSA-N 0 0 170.237 0.281 10 0 ACAERN COCC[C@@H]1C[NH2+][C@H](C(=O)OC)C1 258100098 573705162 /nfs/dbraw/zinc/70/51/62/573705162.db2.gz GZGPUXLMJFRBJL-YUMQZZPRSA-N 0 0 187.239 0.174 10 0 ACAERN Nc1ncccc1[C@@]1(O)CCSC1 86938316 573705187 /nfs/dbraw/zinc/70/51/87/573705187.db2.gz VFWLGXFKBPZQOW-SECBINFHSA-N 0 0 196.275 0.988 10 0 ACAERN Nc1cn(-c2ccco2)cnc1=O 257849103 573705242 /nfs/dbraw/zinc/70/52/42/573705242.db2.gz DRGOXYAJQCHZGM-UHFFFAOYSA-N 0 0 177.163 0.408 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CS[C@@H](C)C1 86937266 573705304 /nfs/dbraw/zinc/70/53/04/573705304.db2.gz QZBSGMUELMPXEC-POYBYMJQSA-N 0 0 189.280 0.945 10 0 ACAERN COC(=O)[C@@H]1CCCN(C2COC2)C1 259558517 573705314 /nfs/dbraw/zinc/70/53/14/573705314.db2.gz CGTJUDVWRNNGKM-MRVPVSSYSA-N 0 0 199.250 0.270 10 0 ACAERN COC(=O)[C@@H](C)[C@@H](C)OC(C)=O 14488995 573705334 /nfs/dbraw/zinc/70/53/34/573705334.db2.gz UYUNIPJXXCRQBO-NTSWFWBYSA-N 0 0 174.196 0.747 10 0 ACAERN CCOC(=O)[C@@]1(N)CS[C@@H](C)C1 86937326 573705338 /nfs/dbraw/zinc/70/53/38/573705338.db2.gz ILGFAQAWZKIRPS-XPUUQOCRSA-N 0 0 189.280 0.772 10 0 ACAERN Cn1ccnc1[C@@]1(O)CCSC1 86937931 573705360 /nfs/dbraw/zinc/70/53/60/573705360.db2.gz ZUDKOJHBWQTDHS-MRVPVSSYSA-N 0 0 184.264 0.745 10 0 ACAERN CC(C)=CCn1cc(C)c(=O)[nH]c1=O 83940569 573705406 /nfs/dbraw/zinc/70/54/06/573705406.db2.gz RQEWQVBBZCXJKV-UHFFFAOYSA-N 0 0 194.234 0.811 10 0 ACAERN Cc1cc2c(c(C(N)=O)c1)OCCN2 238483783 573705419 /nfs/dbraw/zinc/70/54/19/573705419.db2.gz UQPVYDPPCAJXAK-UHFFFAOYSA-N 0 0 192.218 0.898 10 0 ACAERN Cc1ccc2nnc(C=O)n2n1 75844259 573705454 /nfs/dbraw/zinc/70/54/54/573705454.db2.gz BSVOTOPHXQXVIA-UHFFFAOYSA-N 0 0 162.152 0.245 10 0 ACAERN C[C@@H]1NCC(=O)N1CCC(F)(F)F 124913379 573705492 /nfs/dbraw/zinc/70/54/92/573705492.db2.gz PHCJZJJMQALRTP-RXMQYKEDSA-N 0 0 196.172 0.717 10 0 ACAERN CNC(=O)[C@H]([NH3+])Cc1cccc(C)c1 259176751 573705503 /nfs/dbraw/zinc/70/55/03/573705503.db2.gz WYIOSRJVCBKEEI-SNVBAGLBSA-N 0 0 192.262 0.611 10 0 ACAERN C[C@]1(Cl)C[C@H]1CO 238483567 573705514 /nfs/dbraw/zinc/70/55/14/573705514.db2.gz ODWGTOKHCQUYRX-WHFBIAKZSA-N 0 0 120.579 0.996 10 0 ACAERN CC(=O)Nc1nc(C[NH3+])co1 108255943 573705518 /nfs/dbraw/zinc/70/55/18/573705518.db2.gz FWTQQBXCMTWDSL-UHFFFAOYSA-N 0 0 155.157 0.092 10 0 ACAERN Cc1nnc(NC[C@@H](CO)C2CC2)o1 308688336 573705534 /nfs/dbraw/zinc/70/55/34/573705534.db2.gz CTSDCUQINGCRHJ-QMMMGPOBSA-N 0 0 197.238 0.808 10 0 ACAERN COC(=O)[C@H](C)[C@@H](C)OC(C)=O 14488997 573705543 /nfs/dbraw/zinc/70/55/43/573705543.db2.gz UYUNIPJXXCRQBO-PHDIDXHHSA-N 0 0 174.196 0.747 10 0 ACAERN C[C@H](CO)n1cc[nH]c1=O 108263867 573705548 /nfs/dbraw/zinc/70/55/48/573705548.db2.gz QFXWVOOTEFCXQS-RXMQYKEDSA-N 0 0 142.158 0.142 10 0 ACAERN CNc1cncc(N[C@@H](C)C(N)=O)c1 122142862 573705632 /nfs/dbraw/zinc/70/56/32/573705632.db2.gz GFHJKILEBPZVPN-LURJTMIESA-N 0 0 194.238 0.409 10 0 ACAERN CN(CCCF)c1ncncc1CO 716770857 573705651 /nfs/dbraw/zinc/70/56/51/573705651.db2.gz PHRKLCIZCFPFFR-UHFFFAOYSA-N 0 0 199.229 0.765 10 0 ACAERN C[C@@H]1C[C@@]2(CS1)CC(=O)NC2=O 86934652 573705654 /nfs/dbraw/zinc/70/56/54/573705654.db2.gz WKTCOIGVEGOKFX-XRGYYRRGSA-N 0 0 185.248 0.545 10 0 ACAERN C[C@@H]1C[C@@]2(CS1)NC(=O)NC2=O 86936513 573705691 /nfs/dbraw/zinc/70/56/91/573705691.db2.gz OIQWSGMUDGFQTK-FBCQKBJTSA-N 0 0 186.236 0.090 10 0 ACAERN COc1cncc([C@@H]2COC[C@@H]2O)c1 687965061 573707962 /nfs/dbraw/zinc/70/79/62/573707962.db2.gz VCFNWSSBXUERBP-UWVGGRQHSA-N 0 0 195.218 0.565 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])C1=CCCC1 108264335 573707986 /nfs/dbraw/zinc/70/79/86/573707986.db2.gz FGJFJXHPPLZLSU-SSDOTTSWSA-N 0 0 155.197 0.899 10 0 ACAERN Cc1nnc([C@@H](C)O)n1C 75853079 573710362 /nfs/dbraw/zinc/71/03/62/573710362.db2.gz IVZUEQOPDPCDNZ-SCSAIBSYSA-N 0 0 141.174 0.177 10 0 ACAERN O=C1CCCCC[C@@H]1C[C@H](O)CO 122182046 573707996 /nfs/dbraw/zinc/70/79/96/573707996.db2.gz VYDRNKDFDUVUCQ-BDAKNGLRSA-N 0 0 186.251 0.879 10 0 ACAERN Cc1coc(CO)n1 75844764 573707307 /nfs/dbraw/zinc/70/73/07/573707307.db2.gz JOAJHWQCCSKRCR-UHFFFAOYSA-N 0 0 113.116 0.475 10 0 ACAERN C[C@H](O)[C@@H]1CC[C@@H]2CCC(=O)N12 238477568 573707317 /nfs/dbraw/zinc/70/73/17/573707317.db2.gz KUVOQHORKMJZHS-RNJXMRFFSA-N 0 0 169.224 0.521 10 0 ACAERN Cc1nnc(C(C)(C)O)n1C 75846062 573707318 /nfs/dbraw/zinc/70/73/18/573707318.db2.gz QMORFMJFFQSQSJ-UHFFFAOYSA-N 0 0 155.201 0.351 10 0 ACAERN C/C=C/COC(=O)[C@H](C)O 238014574 573707344 /nfs/dbraw/zinc/70/73/44/573707344.db2.gz LVQNETYCSPTNBN-YUDCMIJISA-N 0 0 144.170 0.487 10 0 ACAERN COCC[C@H]1C[NH2+][C@@H](C(=O)OC)C1 258100087 573707348 /nfs/dbraw/zinc/70/73/48/573707348.db2.gz GZGPUXLMJFRBJL-HTQZYQBOSA-N 0 0 187.239 0.174 10 0 ACAERN O[C@@]1([C@H]2CCOC2)CCSC1 86938098 573707352 /nfs/dbraw/zinc/70/73/52/573707352.db2.gz DYFLNXSBFOLJPQ-YUMQZZPRSA-N 0 0 174.265 0.891 10 0 ACAERN CCOC(=O)[C@]1(N)CS[C@@H](C)C1 86937327 573707358 /nfs/dbraw/zinc/70/73/58/573707358.db2.gz ILGFAQAWZKIRPS-POYBYMJQSA-N 0 0 189.280 0.772 10 0 ACAERN Cn1cc(C(F)(F)F)cc(N)c1=O 108240952 573707382 /nfs/dbraw/zinc/70/73/82/573707382.db2.gz VPIDLHRYZJRJQK-UHFFFAOYSA-N 0 0 192.140 0.986 10 0 ACAERN O=C1C[C@H](O)CN1CC[C@H]1CCOC1 236528930 573707394 /nfs/dbraw/zinc/70/73/94/573707394.db2.gz QXEGYTBQYYHZOV-IUCAKERBSA-N 0 0 199.250 0.006 10 0 ACAERN Cn1nc([C@H]2CCCOC2)cc1CO 259171168 573707424 /nfs/dbraw/zinc/70/74/24/573707424.db2.gz IZPQORQYMGOGJW-QMMMGPOBSA-N 0 0 196.250 0.806 10 0 ACAERN C=c1ccc(=C)c(C=O)c1 238016835 573707437 /nfs/dbraw/zinc/70/74/37/573707437.db2.gz RCHZLRFRVJHLMI-UHFFFAOYSA-N 0 0 132.162 0.320 10 0 ACAERN O=C1CCNN1CCc1ccccc1 257849029 573707460 /nfs/dbraw/zinc/70/74/60/573707460.db2.gz OKHXGJXWBYWGRT-UHFFFAOYSA-N 0 0 190.246 0.966 10 0 ACAERN CCc1nnc2c(O)cccn12 258417958 573707465 /nfs/dbraw/zinc/70/74/65/573707465.db2.gz VTTJUAXERLNFLT-UHFFFAOYSA-N 0 0 163.180 0.997 10 0 ACAERN ONC1CCC(O)CC1 236532391 573707492 /nfs/dbraw/zinc/70/74/92/573707492.db2.gz FJZGJHFYHOFUFJ-UHFFFAOYSA-N 0 0 131.175 0.269 10 0 ACAERN O[C@H]1CCOC[C@H]1[C@H]1CCC[C@H]1O 236536667 573707500 /nfs/dbraw/zinc/70/75/00/573707500.db2.gz DLJNAFGYAFOKMJ-RGOKHQFPSA-N 0 0 186.251 0.545 10 0 ACAERN C[C@H](N)c1nc(C(=O)[O-])co1 75845395 573707516 /nfs/dbraw/zinc/70/75/16/573707516.db2.gz KBDIJDSAEVPMPQ-VKHMYHEASA-N 0 0 156.141 0.393 10 0 ACAERN Cc1ccc(C[C@@](C)([NH3+])C(=O)[O-])nc1 238477450 573707532 /nfs/dbraw/zinc/70/75/32/573707532.db2.gz LUSPAOMSJOMMMB-SNVBAGLBSA-N 0 0 194.234 0.735 10 0 ACAERN C[C@H]([NH3+])c1nccn1O 75845160 573707559 /nfs/dbraw/zinc/70/75/59/573707559.db2.gz ZREUPVPXUGVONE-BYPYZUCNSA-N 0 0 127.147 0.140 10 0 ACAERN Cc1[nH]c(=O)nc2c1[nH]c(=S)n2C 238477413 573707577 /nfs/dbraw/zinc/70/75/77/573707577.db2.gz XRCCYFVGLSNRBX-UHFFFAOYSA-N 0 0 196.235 0.628 10 0 ACAERN CC[C@H](O)[C@](C)(NC(C)=O)C(C)=O 238315838 573707595 /nfs/dbraw/zinc/70/75/95/573707595.db2.gz ZDCSAMVPUGZKGZ-DTWKUNHWSA-N 0 0 187.239 0.241 10 0 ACAERN Nc1ncccc1[C@]1(O)CCSC1 86938315 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195.149 0.929 10 0 ACAERN O[C@@]1(Cc2ccccn2)CCOC1 83950654 573709308 /nfs/dbraw/zinc/70/93/08/573709308.db2.gz SJZMIOFYOWFTEY-SNVBAGLBSA-N 0 0 179.219 0.776 10 0 ACAERN O[C@@H]1CCOC[C@@H]1C[C@@H]1CCCO1 236529213 573709361 /nfs/dbraw/zinc/70/93/61/573709361.db2.gz CTSPDCRJAZXNEP-LPEHRKFASA-N 0 0 186.251 0.953 10 0 ACAERN CC[C@@H](C(=O)[O-])C1=[NH+]CCN1 108264536 573709359 /nfs/dbraw/zinc/70/93/59/573709359.db2.gz OPZIYDDCQHHXIB-RXMQYKEDSA-N 0 0 156.185 0.099 10 0 ACAERN O=C(COCc1ncc[nH]1)C1CC1 393553754 573709384 /nfs/dbraw/zinc/70/93/84/573709384.db2.gz HYNNOMDUWGPLEG-UHFFFAOYSA-N 0 0 180.207 0.905 10 0 ACAERN Cn1ccnc1-c1nsc(N)n1 122194656 573709402 /nfs/dbraw/zinc/70/94/02/573709402.db2.gz CDIHHJATIJEUGV-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])C1CC=CC1 108264327 573709405 /nfs/dbraw/zinc/70/94/05/573709405.db2.gz IBLAHYIFZQIXOH-ZETCQYMHSA-N 0 0 155.197 0.612 10 0 ACAERN O[C@@H](Cc1ccco1)CC1OCCO1 236531809 573709438 /nfs/dbraw/zinc/70/94/38/573709438.db2.gz PFMBMNDNOOPLPR-QMMMGPOBSA-N 0 0 198.218 0.946 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1cncc(C=O)c1 238490927 573709457 /nfs/dbraw/zinc/70/94/57/573709457.db2.gz KTTXBZGUVWULJH-SECBINFHSA-N 0 0 194.190 0.153 10 0 ACAERN CC(C)(O)c1nc[nH]n1 75846106 573709493 /nfs/dbraw/zinc/70/94/93/573709493.db2.gz MDDIMOYMKDWDAS-UHFFFAOYSA-N 0 0 127.147 0.032 10 0 ACAERN Cc1ccccc1-n1nnnc1CO 258510349 573709503 /nfs/dbraw/zinc/70/95/03/573709503.db2.gz FEWZLJWXHTWTMC-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN C/C=C/CCNC(=O)c1cnon1 393554903 573709526 /nfs/dbraw/zinc/70/95/26/573709526.db2.gz KPMUEEWHMVUHTK-NSCUHMNNSA-N 0 0 181.195 0.766 10 0 ACAERN Cc1cc2[nH]c(=O)nc(C)n2n1 238490714 573709546 /nfs/dbraw/zinc/70/95/46/573709546.db2.gz VMUMDWACFLFFBW-UHFFFAOYSA-N 0 0 164.168 0.034 10 0 ACAERN c1cnc2c(c1)CN1CCOC[C@@H]1N2 238009951 573709579 /nfs/dbraw/zinc/70/95/79/573709579.db2.gz WWEYKYCYSDLORA-SECBINFHSA-N 0 0 191.234 0.665 10 0 ACAERN C1CNc2nc3nonc3nc2OC1 238023052 573709596 /nfs/dbraw/zinc/70/95/96/573709596.db2.gz BYKUHHOXXWCMTR-UHFFFAOYSA-N 0 0 193.166 0.207 10 0 ACAERN O[C@H](C1CCC1)[C@H](O)C1CC1 236530330 573709614 /nfs/dbraw/zinc/70/96/14/573709614.db2.gz XNZPCDZLZTURHH-RKDXNWHRSA-N 0 0 156.225 0.918 10 0 ACAERN O[C@@H](Cc1ccncc1)c1nc[nH]n1 83951436 573709653 /nfs/dbraw/zinc/70/96/53/573709653.db2.gz VSVAPKYMTJZYSP-QMMMGPOBSA-N 0 0 190.206 0.476 10 0 ACAERN CCCc1nnc2n1C[C@@H](O)CC2 258418007 573709672 /nfs/dbraw/zinc/70/96/72/573709672.db2.gz VTYGTJAGDKULET-ZETCQYMHSA-N 0 0 181.239 0.538 10 0 ACAERN COC[C@@]1(O)CS[C@H](C)C1 86939620 573709708 /nfs/dbraw/zinc/70/97/08/573709708.db2.gz DOMMTWKTZYOTQX-RNFRBKRXSA-N 0 0 162.254 0.889 10 0 ACAERN COC(=O)[C@@]1(O)CS[C@H](C)C1 86940604 573709723 /nfs/dbraw/zinc/70/97/23/573709723.db2.gz ORZJQXVIDLVGMX-VDTYLAMSSA-N 0 0 176.237 0.416 10 0 ACAERN NN1CC(=O)Nc2ccc(F)cc21 108266642 573709726 /nfs/dbraw/zinc/70/97/26/573709726.db2.gz CMICPJRGVYSRQX-UHFFFAOYSA-N 0 0 181.170 0.458 10 0 ACAERN C[C@H]1C[C@@](C[NH3+])(CC(=O)[O-])CS1 86941579 573709730 /nfs/dbraw/zinc/70/97/30/573709730.db2.gz IMFRHFYBEWPGOB-XPUUQOCRSA-N 0 0 189.280 0.932 10 0 ACAERN Cc1n[nH]c(C)c1C(N)=S 75851764 573709735 /nfs/dbraw/zinc/70/97/35/573709735.db2.gz LFPXXXYXUMPCRR-UHFFFAOYSA-N 0 0 155.226 0.661 10 0 ACAERN C[C@]1(c2ccccn2)COC(=N)N1 83952572 573709745 /nfs/dbraw/zinc/70/97/45/573709745.db2.gz ZKMAEUDKFRQIDK-SECBINFHSA-N 0 0 177.207 0.642 10 0 ACAERN Cc1[nH]c(=O)n(C[C@@H](C)O)c1C 108265484 573709748 /nfs/dbraw/zinc/70/97/48/573709748.db2.gz IQEZUVOZEMSKTM-RXMQYKEDSA-N 0 0 170.212 0.586 10 0 ACAERN COc1cncc([C@H]2COC[C@@H]2O)c1 687965065 573709838 /nfs/dbraw/zinc/70/98/38/573709838.db2.gz VCFNWSSBXUERBP-ZJUUUORDSA-N 0 0 195.218 0.565 10 0 ACAERN COC(=O)[C@H]1CO[C@@H](C(C)C)N1 198501835 573709839 /nfs/dbraw/zinc/70/98/39/573709839.db2.gz HMXHQHKLJLEOJM-RQJHMYQMSA-N 0 0 173.212 0.130 10 0 ACAERN C/C=C/C(=O)N1CC2CC1(CO)C2 642818165 573709843 /nfs/dbraw/zinc/70/98/43/573709843.db2.gz CMUKNFWCPKUXLW-NSCUHMNNSA-N 0 0 181.235 0.546 10 0 ACAERN CC(=O)N[C@]1(CO)CC[C@@H]1C 238491044 573709859 /nfs/dbraw/zinc/70/98/59/573709859.db2.gz ZHVQLISWWVJBMW-XPUUQOCRSA-N 0 0 157.213 0.284 10 0 ACAERN Cc1cccc2[nH]c(=O)n(N)c12 108264664 573709888 /nfs/dbraw/zinc/70/98/88/573709888.db2.gz YATVPJZEIGDFHO-UHFFFAOYSA-N 0 0 163.180 0.764 10 0 ACAERN CCOC(=O)[C@@]1(O)CS[C@H](C)C1 86940614 573709920 /nfs/dbraw/zinc/70/99/20/573709920.db2.gz VPOVGFNSGKPAGM-SVRRBLITSA-N 0 0 190.264 0.806 10 0 ACAERN O=C1[C@@H](O)CCN1c1ccccc1F 259561129 573709922 /nfs/dbraw/zinc/70/99/22/573709922.db2.gz XWNFLGWFCLGLHA-VIFPVBQESA-N 0 0 195.193 0.923 10 0 ACAERN NOCC[C@@H]1CCCCS1(=O)=O 257854144 573709935 /nfs/dbraw/zinc/70/99/35/573709935.db2.gz POPMKBBYUYXKEN-ZETCQYMHSA-N 0 0 193.268 0.234 10 0 ACAERN Cc1ccc2c(c1)[nH]c(=O)n2N 108264671 573709951 /nfs/dbraw/zinc/70/99/51/573709951.db2.gz GQXVLBUMGJFCQF-UHFFFAOYSA-N 0 0 163.180 0.764 10 0 ACAERN CCOC(=O)CC(=O)Nc1ccc[nH]1 258889205 573709954 /nfs/dbraw/zinc/70/99/54/573709954.db2.gz QYXLGCHNJUGNSL-UHFFFAOYSA-N 0 0 196.206 0.906 10 0 ACAERN CCCc1nnc2n1C[C@H](O)CC2 258418002 573709961 /nfs/dbraw/zinc/70/99/61/573709961.db2.gz VTYGTJAGDKULET-SSDOTTSWSA-N 0 0 181.239 0.538 10 0 ACAERN C[C@@H]1SCCC[C@]12CC(=O)NC2=O 86942805 573709981 /nfs/dbraw/zinc/70/99/81/573709981.db2.gz DQNQIYGXGXBONL-RCOVLWMOSA-N 0 0 199.275 0.935 10 0 ACAERN O=C(C1CCC1)[C@@H]1COCCO1 122185088 573709983 /nfs/dbraw/zinc/70/99/83/573709983.db2.gz KXKXRUQDNRPLNV-QMMMGPOBSA-N 0 0 170.208 0.771 10 0 ACAERN CC[C@@H]1C[C@@H](O)[C@H](C(=O)OC)CO1 259559981 573710003 /nfs/dbraw/zinc/71/00/03/573710003.db2.gz IHAAUAVJUPWLND-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN Cc1nnc([C@@H](O)C(C)C)n1C 75853777 573710034 /nfs/dbraw/zinc/71/00/34/573710034.db2.gz XGXPHXJKRLFJQD-ZETCQYMHSA-N 0 0 169.228 0.813 10 0 ACAERN COC[C@]1(O)CS[C@H](C)C1 86939615 573710048 /nfs/dbraw/zinc/71/00/48/573710048.db2.gz DOMMTWKTZYOTQX-RQJHMYQMSA-N 0 0 162.254 0.889 10 0 ACAERN O[C@H](Cc1ccccn1)c1nc[nH]n1 83951439 573710049 /nfs/dbraw/zinc/71/00/49/573710049.db2.gz OQRYVDMBTNWMRC-MRVPVSSYSA-N 0 0 190.206 0.476 10 0 ACAERN O[C@H](CC1OCCO1)c1cnccn1 236533730 573710068 /nfs/dbraw/zinc/71/00/68/573710068.db2.gz ZCSRPHMAJJUDMC-MRVPVSSYSA-N 0 0 196.206 0.273 10 0 ACAERN C[N@@H+]1CC[C@@](O)(Cc2ccccn2)C1 83950637 573710074 /nfs/dbraw/zinc/71/00/74/573710074.db2.gz VRNMTEXTTCIEIN-LLVKDONJSA-N 0 0 192.262 0.691 10 0 ACAERN C[C@@H]1SCCC[C@@]12CC(=O)NC2=O 86942801 573710077 /nfs/dbraw/zinc/71/00/77/573710077.db2.gz DQNQIYGXGXBONL-IMTBSYHQSA-N 0 0 199.275 0.935 10 0 ACAERN COC(=O)[C@@H]1[C@@H](O)C1(C)C 259559924 573710080 /nfs/dbraw/zinc/71/00/80/573710080.db2.gz IFLGNTUTKDYSQY-CRCLSJGQSA-N 0 0 144.170 0.176 10 0 ACAERN OC[C@@H](F)CO[C@H]1CCCCO1 238700698 573710106 /nfs/dbraw/zinc/71/01/06/573710106.db2.gz JYRAKTWXKOEVNM-SFYZADRCSA-N 0 0 178.203 0.860 10 0 ACAERN Cc1nc(C(=N)N)oc1C 75847957 573710108 /nfs/dbraw/zinc/71/01/08/573710108.db2.gz VFXMWDHAPFPCKF-UHFFFAOYSA-N 0 0 139.158 0.576 10 0 ACAERN C[C@@]1(CCO)OCCC[C@H]1O 238490670 573710120 /nfs/dbraw/zinc/71/01/20/573710120.db2.gz IPHCARPTUSTZIG-SFYZADRCSA-N 0 0 160.213 0.299 10 0 ACAERN CC1(C)C[C@]2(CCO1)COC(N)=N2 83952561 573710132 /nfs/dbraw/zinc/71/01/32/573710132.db2.gz GZPFTSOJBBYWNV-SECBINFHSA-N 0 0 184.239 0.659 10 0 ACAERN CN(N)C[C@H](CO)c1ccccc1F 257850894 573710133 /nfs/dbraw/zinc/71/01/33/573710133.db2.gz MQTMWQFNBHRBTA-MRVPVSSYSA-N 0 0 198.241 0.707 10 0 ACAERN Nc1c2c(nn1CCO)CSCC2 257850059 573710138 /nfs/dbraw/zinc/71/01/38/573710138.db2.gz MLONPVCLMWYONR-UHFFFAOYSA-N 0 0 199.279 0.247 10 0 ACAERN CCO[C@H](C)CN1CC(=O)CC1=O 130786925 573710140 /nfs/dbraw/zinc/71/01/40/573710140.db2.gz ZECQJLRFSRABBF-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN C[C@H](CC(=O)[O-])C1=[NH+]CCN1 108264523 573710141 /nfs/dbraw/zinc/71/01/41/573710141.db2.gz XWRPGAUVDIQHEH-RXMQYKEDSA-N 0 0 156.185 0.099 10 0 ACAERN C[C@@H](O)c1nnc2ccccn12 75853086 573710169 /nfs/dbraw/zinc/71/01/69/573710169.db2.gz FCIBLFLVKVOZCC-ZCFIWIBFSA-N 0 0 163.180 0.783 10 0 ACAERN CC[C@H](C(=O)[O-])C1=[NH+]CCN1 108264533 573710214 /nfs/dbraw/zinc/71/02/14/573710214.db2.gz OPZIYDDCQHHXIB-YFKPBYRVSA-N 0 0 156.185 0.099 10 0 ACAERN Cc1cn2c(C(=O)[O-])c[nH+]c2[nH]1 108264793 573710175 /nfs/dbraw/zinc/71/01/75/573710175.db2.gz FLZBAVKSWKLFEC-UHFFFAOYSA-N 0 0 165.152 0.669 10 0 ACAERN CO[C@@H](C)O[C@@H](C)CCO 223297572 573710176 /nfs/dbraw/zinc/71/01/76/573710176.db2.gz XNXXMIXBLPCABQ-NKWVEPMBSA-N 0 0 148.202 0.766 10 0 ACAERN C[C@@]1(CCO)COC(=O)C1 238490541 573710216 /nfs/dbraw/zinc/71/02/16/573710216.db2.gz ZGNPEADJDPVVKK-ZETCQYMHSA-N 0 0 144.170 0.322 10 0 ACAERN O[C@@H]1CCOC[C@@H]1CCF 236528700 573710648 /nfs/dbraw/zinc/71/06/48/573710648.db2.gz AMFGTNNEFZRGLZ-NKWVEPMBSA-N 0 0 148.177 0.743 10 0 ACAERN C[N@@H+]1CC[C@](O)(Cc2ccncc2)C1 83950638 573710260 /nfs/dbraw/zinc/71/02/60/573710260.db2.gz IQPOSBMGOMBVLQ-NSHDSACASA-N 0 0 192.262 0.691 10 0 ACAERN O[C@@H]1CCOC[C@@H]1[C@@H]1CCOC1 236530781 573710264 /nfs/dbraw/zinc/71/02/64/573710264.db2.gz ZHPPXBWLTNJHRF-IWSPIJDZSA-N 0 0 172.224 0.420 10 0 ACAERN C[C@@H]1Cc2[nH]nc(C(N)=O)c2C1 238491231 573710280 /nfs/dbraw/zinc/71/02/80/573710280.db2.gz LDTHYXKQZIXGHP-BYPYZUCNSA-N 0 0 165.196 0.243 10 0 ACAERN C[C@@H]1CCC(=O)[C@@H](C[C@H](O)CO)C1 122183334 573710286 /nfs/dbraw/zinc/71/02/86/573710286.db2.gz KDZKXVVFJSMVCK-HLTSFMKQSA-N 0 0 186.251 0.735 10 0 ACAERN C[C@@H]1C[C@]2(COC(=O)N2)CS1 86941523 573710289 /nfs/dbraw/zinc/71/02/89/573710289.db2.gz VOUZCBHOBUAULU-VDTYLAMSSA-N 0 0 173.237 0.990 10 0 ACAERN O=C([O-])C1(C2=[NH+]CCN2)CCC1 108265208 573710308 /nfs/dbraw/zinc/71/03/08/573710308.db2.gz LVXFAQPTNQJANG-UHFFFAOYSA-N 0 0 168.196 0.243 10 0 ACAERN Cc1cc(=O)c([C@H]2CNC(=O)C2)c[nH]1 238490999 573710318 /nfs/dbraw/zinc/71/03/18/573710318.db2.gz ZJZZHZNUVOLWAC-SSDOTTSWSA-N 0 0 192.218 0.699 10 0 ACAERN c1cc2c([nH]1)OC[C@H]2NC1=NCCO1 238011713 573710324 /nfs/dbraw/zinc/71/03/24/573710324.db2.gz AHQDZFITONKILH-SSDOTTSWSA-N 0 0 193.206 0.424 10 0 ACAERN O[C@H](CC1OCCO1)[C@H]1CCOC1 236532150 573710328 /nfs/dbraw/zinc/71/03/28/573710328.db2.gz VTMHMBOBSXLRSB-JGVFFNPUSA-N 0 0 188.223 0.147 10 0 ACAERN CC(C)[C@@H](O)c1c(N)cnn1C 75853849 573710341 /nfs/dbraw/zinc/71/03/41/573710341.db2.gz IZMXEOVWPBHTLU-MRVPVSSYSA-N 0 0 169.228 0.692 10 0 ACAERN c1cc2c([nH]1)[C@H](NC1=NCCO1)CO2 238011806 573710381 /nfs/dbraw/zinc/71/03/81/573710381.db2.gz KBOARIMIEAPYGS-ZCFIWIBFSA-N 0 0 193.206 0.424 10 0 ACAERN C[C@H]1N=C(c2ccc(N)cc2)NC1=O 238491074 573710391 /nfs/dbraw/zinc/71/03/91/573710391.db2.gz XOCDYVXAAZLAFW-ZCFIWIBFSA-N 0 0 189.218 0.534 10 0 ACAERN NC(=[NH2+])c1cc(F)ccc1[O-] 75847669 573710395 /nfs/dbraw/zinc/71/03/95/573710395.db2.gz KLTCSXRZPHRWBU-UHFFFAOYSA-N 0 0 154.144 0.815 10 0 ACAERN Cc1nnc(C2(O)CCCC2)n1C 75846854 573710411 /nfs/dbraw/zinc/71/04/11/573710411.db2.gz CDTSYDHQPXLVFF-UHFFFAOYSA-N 0 0 181.239 0.885 10 0 ACAERN O[C@@H]1CCOC[C@H]1[C@@H]1CCOC1 236535658 573710417 /nfs/dbraw/zinc/71/04/17/573710417.db2.gz ZHPPXBWLTNJHRF-HRDYMLBCSA-N 0 0 172.224 0.420 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1[C@H]([NH3+])CCC2 258096687 573710438 /nfs/dbraw/zinc/71/04/38/573710438.db2.gz DRJYEECYMRAANC-ZETCQYMHSA-N 0 0 195.222 0.683 10 0 ACAERN C[C@H]1SCCC[C@@]12CC(=O)NC2=O 86942799 573710467 /nfs/dbraw/zinc/71/04/67/573710467.db2.gz DQNQIYGXGXBONL-HZGVNTEJSA-N 0 0 199.275 0.935 10 0 ACAERN O[C@H](CC1OCCO1)c1cncnc1 236533741 573710489 /nfs/dbraw/zinc/71/04/89/573710489.db2.gz UIUCSNXKEGDPHU-MRVPVSSYSA-N 0 0 196.206 0.273 10 0 ACAERN COC(=O)[C@H]1[C@@H](O)C1(C)C 259559925 573710496 /nfs/dbraw/zinc/71/04/96/573710496.db2.gz IFLGNTUTKDYSQY-RFZPGFLSSA-N 0 0 144.170 0.176 10 0 ACAERN C[C@H]1C[C@@]2(COC(N)=N2)CS1 86941511 573710518 /nfs/dbraw/zinc/71/05/18/573710518.db2.gz CIEGTAPPSCORAD-CAHLUQPWSA-N 0 0 172.253 0.596 10 0 ACAERN Cc1c[nH]c(=O)n1C[C@@H](C)O 108264488 573710561 /nfs/dbraw/zinc/71/05/61/573710561.db2.gz SOAISDDKFAQEJB-ZCFIWIBFSA-N 0 0 156.185 0.278 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1[C@@H]([NH3+])CCC2 258096686 573710583 /nfs/dbraw/zinc/71/05/83/573710583.db2.gz DRJYEECYMRAANC-SSDOTTSWSA-N 0 0 195.222 0.683 10 0 ACAERN CC(C)C[C@H]1N=COC1=O 198518858 573712231 /nfs/dbraw/zinc/71/22/31/573712231.db2.gz DGEYLAXCRHMGLG-ZCFIWIBFSA-N 0 0 141.170 0.986 10 0 ACAERN N#CN[C@@H]1CCCCO1 257850366 573712241 /nfs/dbraw/zinc/71/22/41/573712241.db2.gz RNXVPZADPFZRLK-LURJTMIESA-N 0 0 126.159 0.584 10 0 ACAERN Cc1ccc([O-])c(C(N)=[NH2+])c1 75847668 573712256 /nfs/dbraw/zinc/71/22/56/573712256.db2.gz LYWMGNPQYXGWND-UHFFFAOYSA-N 0 0 150.181 0.985 10 0 ACAERN C[C@@H]1CC2(CS1)CC(=O)NC(=O)C2 86940911 573712268 /nfs/dbraw/zinc/71/22/68/573712268.db2.gz NNKNKYUZSOBNNM-ZCFIWIBFSA-N 0 0 199.275 0.935 10 0 ACAERN CCOCC[C@@]1(C(=O)[O-])CCC[NH2+]1 215719526 573712305 /nfs/dbraw/zinc/71/23/05/573712305.db2.gz JLMMPLGNPXQQRH-SECBINFHSA-N 0 0 187.239 0.620 10 0 ACAERN Cc1c[nH]c(=O)n1[C@H](C)CO 108264497 573712061 /nfs/dbraw/zinc/71/20/61/573712061.db2.gz UAURSHLUVHKSAL-ZCFIWIBFSA-N 0 0 156.185 0.450 10 0 ACAERN O=C([O-])CCCC1=[NH+]CCN1 108264538 573712068 /nfs/dbraw/zinc/71/20/68/573712068.db2.gz UARLKFSSLNLCRE-UHFFFAOYSA-N 0 0 156.185 0.243 10 0 ACAERN Cc1nc2c(N)cc(N)cc2[nH]c1=O 238492045 573712072 /nfs/dbraw/zinc/71/20/72/573712072.db2.gz QWXWCGLWUJXGNV-UHFFFAOYSA-N 0 0 190.206 0.808 10 0 ACAERN CCOC(=O)[C@]1(O)CS[C@@H](C)C1 86940611 573712075 /nfs/dbraw/zinc/71/20/75/573712075.db2.gz VPOVGFNSGKPAGM-POYBYMJQSA-N 0 0 190.264 0.806 10 0 ACAERN Nc1ccccc1-n1cccnc1=O 108267634 573712076 /nfs/dbraw/zinc/71/20/76/573712076.db2.gz BSAFLDROMXGQBE-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN C[P@@]1(=O)CC=C[C@@H](O)C1 238492342 573712094 /nfs/dbraw/zinc/71/20/94/573712094.db2.gz QHFULKFCICYDOY-HZGVNTEJSA-N 0 0 146.126 0.910 10 0 ACAERN Cc1cn(C)c(=O)n1CC(C)(C)O 108267339 573712109 /nfs/dbraw/zinc/71/21/09/573712109.db2.gz TUBVEQYJAPSFMS-UHFFFAOYSA-N 0 0 184.239 0.266 10 0 ACAERN c1cnc2c(c1)CN1CCOC[C@H]1N2 238009914 573712114 /nfs/dbraw/zinc/71/21/14/573712114.db2.gz WWEYKYCYSDLORA-VIFPVBQESA-N 0 0 191.234 0.665 10 0 ACAERN C[C@H]1SCCC[C@@H]1[NH2+]CC(=O)[O-] 86943221 573712119 /nfs/dbraw/zinc/71/21/19/573712119.db2.gz UNUVOBVDRJNPSD-RQJHMYQMSA-N 0 0 189.280 0.945 10 0 ACAERN O=C(C1CCC1)[C@H]1COCCO1 122185290 573712129 /nfs/dbraw/zinc/71/21/29/573712129.db2.gz KXKXRUQDNRPLNV-MRVPVSSYSA-N 0 0 170.208 0.771 10 0 ACAERN C[C@]1(C(=O)[O-])C[C@@]1(C)C[NH3+] 238492679 573712135 /nfs/dbraw/zinc/71/21/35/573712135.db2.gz HXNFYZHVBCOGJM-NKWVEPMBSA-N 0 0 143.186 0.446 10 0 ACAERN O=c1[nH]c2cnccc2n1CCO 108266296 573712150 /nfs/dbraw/zinc/71/21/50/573712150.db2.gz ONMZYZHOSUFFCE-UHFFFAOYSA-N 0 0 179.179 0.129 10 0 ACAERN O=c1[nH]c2c(c(=O)[nH]1)CCSCC2 257850113 573712185 /nfs/dbraw/zinc/71/21/85/573712185.db2.gz MMULFNIPLNDEHC-UHFFFAOYSA-N 0 0 198.247 0.720 10 0 ACAERN CC(=O)[C@@H]1C[C@H](C)C(=O)O1 238492459 573712189 /nfs/dbraw/zinc/71/21/89/573712189.db2.gz IVWDUPZYPSDXEV-NJGYIYPDSA-N 0 0 142.154 0.527 10 0 ACAERN C1CCC(C2NNN2)CC1 238010135 573712209 /nfs/dbraw/zinc/71/22/09/573712209.db2.gz ASDHFUAHGKPZJN-UHFFFAOYSA-N 0 0 141.218 0.505 10 0 ACAERN COC(C)(C)C[C@]1(C)COC(N)=N1 83964684 573712705 /nfs/dbraw/zinc/71/27/05/573712705.db2.gz CIFAUHURRMESHU-SECBINFHSA-N 0 0 186.255 0.905 10 0 ACAERN NOCCC[C@@H]1CCCS1(=O)=O 258096407 573712390 /nfs/dbraw/zinc/71/23/90/573712390.db2.gz XROZRHVUFYIUGP-SSDOTTSWSA-N 0 0 193.268 0.234 10 0 ACAERN Cc1nccc(-c2nc(CO)c[nH]2)n1 124943696 573712395 /nfs/dbraw/zinc/71/23/95/573712395.db2.gz YACXKVSHAROEGN-UHFFFAOYSA-N 0 0 190.206 0.667 10 0 ACAERN C[C@@]1(CO)C(=O)Oc2ccccc21 197512859 573712408 /nfs/dbraw/zinc/71/24/08/573712408.db2.gz LGXCASHZILEIOO-JTQLQIEISA-N 0 0 178.187 0.856 10 0 ACAERN COC(=O)c1cnc(Cl)c(N)n1 258096160 573712464 /nfs/dbraw/zinc/71/24/64/573712464.db2.gz XISATIICBZTZAH-UHFFFAOYSA-N 0 0 187.586 0.499 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@H]2CCC[C@H]2C1 258101989 573712495 /nfs/dbraw/zinc/71/24/95/573712495.db2.gz XVVLJMKKWDIQOL-RNJXMRFFSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cccc(C(N)=O)c1 238493029 573712497 /nfs/dbraw/zinc/71/24/97/573712497.db2.gz DTXRVCZQXHLXJE-RCOVLWMOSA-N 0 0 194.234 0.166 10 0 ACAERN C[C@H]1C[C@]2(COC(N)=N2)CS1 86941516 573712519 /nfs/dbraw/zinc/71/25/19/573712519.db2.gz CIEGTAPPSCORAD-FSPLSTOPSA-N 0 0 172.253 0.596 10 0 ACAERN Cc1cc(O)cc(C(=O)CN)c1F 258096202 573712548 /nfs/dbraw/zinc/71/25/48/573712548.db2.gz OKBGBRXFSNYGPV-UHFFFAOYSA-N 0 0 183.182 0.981 10 0 ACAERN C[C@H]1C[C@@]2(COC(=O)N2)CS1 86941521 573712567 /nfs/dbraw/zinc/71/25/67/573712567.db2.gz VOUZCBHOBUAULU-CAHLUQPWSA-N 0 0 173.237 0.990 10 0 ACAERN CC(C)n1ccnc1C(=N)NO 75848215 573712588 /nfs/dbraw/zinc/71/25/88/573712588.db2.gz XRWQGTCTWANOCN-UHFFFAOYSA-N 0 0 168.200 0.768 10 0 ACAERN CC[C@H]1C[C@@]2(CCO1)COC(N)=N2 83964331 573712601 /nfs/dbraw/zinc/71/26/01/573712601.db2.gz YVUXLGAIKPKDKH-CBAPKCEASA-N 0 0 184.239 0.659 10 0 ACAERN CC(C)[C@H](O)c1nncn1C 75853770 573712617 /nfs/dbraw/zinc/71/26/17/573712617.db2.gz JMZAWUGNJMCTRH-LURJTMIESA-N 0 0 155.201 0.505 10 0 ACAERN O=C1CCCN1C[C@@H](O)C(F)F 236554499 573712633 /nfs/dbraw/zinc/71/26/33/573712633.db2.gz DYTHDQUDXCKDLC-RXMQYKEDSA-N 0 0 179.166 0.235 10 0 ACAERN CNC(=O)c1cccnc1F 75852502 573712636 /nfs/dbraw/zinc/71/26/36/573712636.db2.gz ICUFAROVWHTRCH-UHFFFAOYSA-N 0 0 154.144 0.580 10 0 ACAERN C[C@H](O)c1cnc(N(C)C)nc1 75852889 573712648 /nfs/dbraw/zinc/71/26/48/573712648.db2.gz POGRJYSPQXCUFP-LURJTMIESA-N 0 0 167.212 0.596 10 0 ACAERN O[C@H]1CCOC[C@@H]1C1CCOCC1 236555610 573712649 /nfs/dbraw/zinc/71/26/49/573712649.db2.gz CQKQEUUDYXFORS-ZJUUUORDSA-N 0 0 186.251 0.810 10 0 ACAERN CC(C)[C@@H]1C[C@@]2(CCO1)COC(N)=N2 83964789 573712671 /nfs/dbraw/zinc/71/26/71/573712671.db2.gz BLTIHCKBNVPKJV-WPRPVWTQSA-N 0 0 198.266 0.905 10 0 ACAERN Cc1[nH]cc(O)c(=O)c1CCCO 238492555 573712681 /nfs/dbraw/zinc/71/26/81/573712681.db2.gz IZUPYNNQCKLVTJ-UHFFFAOYSA-N 0 0 183.207 0.314 10 0 ACAERN CSCC[C@H]1COC(N)=N1 83952591 573712730 /nfs/dbraw/zinc/71/27/30/573712730.db2.gz NVARCGQDHRAFOU-YFKPBYRVSA-N 0 0 160.242 0.453 10 0 ACAERN CNC(=O)CN(C)CC=C1CCC1 393554262 573712738 /nfs/dbraw/zinc/71/27/38/573712738.db2.gz JKDIGIBWEKWVBT-UHFFFAOYSA-N 0 0 182.267 0.775 10 0 ACAERN C[C@@]1(c2cnccn2)COC(=N)N1 83964498 573712762 /nfs/dbraw/zinc/71/27/62/573712762.db2.gz JIZCMUJZYMUAIC-QMMMGPOBSA-N 0 0 178.195 0.037 10 0 ACAERN O=S1(=O)C=CN=C1N1CCCC1 257850538 573712775 /nfs/dbraw/zinc/71/27/75/573712775.db2.gz BJOFGMIEFXYUSM-UHFFFAOYSA-N 0 0 186.236 0.338 10 0 ACAERN C[C@@H](O)c1cnc(N(C)C)nc1 75852890 573712780 /nfs/dbraw/zinc/71/27/80/573712780.db2.gz POGRJYSPQXCUFP-ZCFIWIBFSA-N 0 0 167.212 0.596 10 0 ACAERN CN(CO)c1cccnc1 258891298 573712799 /nfs/dbraw/zinc/71/27/99/573712799.db2.gz JJUNXOSILCUXJR-UHFFFAOYSA-N 0 0 138.170 0.468 10 0 ACAERN C[C@H]1C[C@@]2(CCO1)COC(N)=N2 83952670 573712800 /nfs/dbraw/zinc/71/28/00/573712800.db2.gz NROKGOHMPQVMQZ-XPUUQOCRSA-N 0 0 170.212 0.269 10 0 ACAERN O=C([O-])Cc1coc([C@H]2CC[NH2+]C2)n1 258101913 573712801 /nfs/dbraw/zinc/71/28/01/573712801.db2.gz NPMJLSVPVTYRBE-LURJTMIESA-N 0 0 196.206 0.379 10 0 ACAERN C[P@](=O)([O-])c1ccccc1C[NH3+] 238492213 573712803 /nfs/dbraw/zinc/71/28/03/573712803.db2.gz ZGZSNUDNSLDAQO-UHFFFAOYSA-N 0 0 185.163 0.671 10 0 ACAERN O[C@@H]([C@H]1CCOC1)C1(O)CCCC1 236549857 573712867 /nfs/dbraw/zinc/71/28/67/573712867.db2.gz PZSFVRSSCNLYBR-IUCAKERBSA-N 0 0 186.251 0.689 10 0 ACAERN O=C1N[C@H](c2ccco2)CN1CCO 258890470 573712872 /nfs/dbraw/zinc/71/28/72/573712872.db2.gz UEEHTTAHGVEKIO-ZETCQYMHSA-N 0 0 196.206 0.338 10 0 ACAERN CC1(c2nc(C=O)n[nH]2)CCOCC1 258095441 573712892 /nfs/dbraw/zinc/71/28/92/573712892.db2.gz NLXZREVBOPHZDY-UHFFFAOYSA-N 0 0 195.222 0.685 10 0 ACAERN CC(=O)O[C@@H]1CC(=O)[C@H]2C=C[C@@H]21 197507101 573712899 /nfs/dbraw/zinc/71/28/99/573712899.db2.gz ONMULJUABHLWGP-ACLDMZEESA-N 0 0 166.176 0.693 10 0 ACAERN OC[C@@H](O)c1ccc(C2(O)CC2)cc1 258101112 573712928 /nfs/dbraw/zinc/71/29/28/573712928.db2.gz OWDUNGXDRSYNNA-SNVBAGLBSA-N 0 0 194.230 0.694 10 0 ACAERN CC(=O)c1cnc(CCO)o1 258101631 573712949 /nfs/dbraw/zinc/71/29/49/573712949.db2.gz NLNRHYLSMVOWJD-UHFFFAOYSA-N 0 0 155.153 0.412 10 0 ACAERN Cc1[nH]cc2c(=O)[nH]ncc12 238492741 573712964 /nfs/dbraw/zinc/71/29/64/573712964.db2.gz ZLUPVVOYMXYEER-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN CC(C)[C@H]1C[C@@]2(CCO1)COC(N)=N2 83964792 573713003 /nfs/dbraw/zinc/71/30/03/573713003.db2.gz BLTIHCKBNVPKJV-SCZZXKLOSA-N 0 0 198.266 0.905 10 0 ACAERN CC(C)[C@@H]1C[C@]2(CCO1)COC(N)=N2 83964794 573713021 /nfs/dbraw/zinc/71/30/21/573713021.db2.gz BLTIHCKBNVPKJV-WCBMZHEXSA-N 0 0 198.266 0.905 10 0 ACAERN O=c1cccc(CO)o1 108280119 573713022 /nfs/dbraw/zinc/71/30/22/573713022.db2.gz APGAVXSUPMVVEP-UHFFFAOYSA-N 0 0 126.111 0.132 10 0 ACAERN C[C@@]1(CO)C=CCC[C@@H]1O 238493037 573713081 /nfs/dbraw/zinc/71/30/81/573713081.db2.gz BIBJVRUBIWAIIZ-YUMQZZPRSA-N 0 0 142.198 0.696 10 0 ACAERN C[C@@H]1CC[C@]2(COC(N)=N2)C1 83964580 573713083 /nfs/dbraw/zinc/71/30/83/573713083.db2.gz LSETXKFSWASQNK-HTRCEHHLSA-N 0 0 154.213 0.890 10 0 ACAERN CCc1cnnc(OC)c1N 258101716 573713109 /nfs/dbraw/zinc/71/31/09/573713109.db2.gz YBILBIMKOCENOK-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN NC1=N[C@H]2CCCC[C@@H]2C(=O)N1 108276140 573713120 /nfs/dbraw/zinc/71/31/20/573713120.db2.gz NNFFFVFLFDDXRM-WDSKDSINSA-N 0 0 167.212 0.830 10 0 ACAERN O[C@H](CNc1ccncn1)C(F)F 236556167 573713145 /nfs/dbraw/zinc/71/31/45/573713145.db2.gz OSNFJGRGJYFHCI-RXMQYKEDSA-N 0 0 189.165 0.515 10 0 ACAERN NC1=N[C@H]([C@H]2CCCOC2)CO1 83964959 573713146 /nfs/dbraw/zinc/71/31/46/573713146.db2.gz IPIIBBSFDABAEL-BQBZGAKWSA-N 0 0 170.212 0.127 10 0 ACAERN CC[C@@]1(COC)COC(N)=N1 83964488 573713156 /nfs/dbraw/zinc/71/31/56/573713156.db2.gz XSDHGRIFPATPMR-SSDOTTSWSA-N 0 0 158.201 0.127 10 0 ACAERN C[C@H]1C[C@]2(CCO1)COC(N)=N2 83952672 573713207 /nfs/dbraw/zinc/71/32/07/573713207.db2.gz NROKGOHMPQVMQZ-POYBYMJQSA-N 0 0 170.212 0.269 10 0 ACAERN O[C@H]([C@H]1CCOC1)C1(O)CCCC1 236548741 573713213 /nfs/dbraw/zinc/71/32/13/573713213.db2.gz PZSFVRSSCNLYBR-DTWKUNHWSA-N 0 0 186.251 0.689 10 0 ACAERN Cc1nc2nc(=S)[nH]c(N)c2[nH]1 238492453 573715594 /nfs/dbraw/zinc/71/55/94/573715594.db2.gz ZWPWKZIYTSCFPV-UHFFFAOYSA-N 0 0 181.224 0.532 10 0 ACAERN COC1([C@@H](C)NN)CCCC1 122271706 573715596 /nfs/dbraw/zinc/71/55/96/573715596.db2.gz OUDLPRDJVXFHHT-SSDOTTSWSA-N 0 0 158.245 0.797 10 0 ACAERN COC(=O)[C@@](N)(CF)c1ccccc1 257854259 573715605 /nfs/dbraw/zinc/71/56/05/573715605.db2.gz PRBCEMBCVWTSFV-SNVBAGLBSA-N 0 0 197.209 0.983 10 0 ACAERN NC1=N[C@H]2CCCC[C@H]2C(=O)N1 108276135 573715548 /nfs/dbraw/zinc/71/55/48/573715548.db2.gz NNFFFVFLFDDXRM-RITPCOANSA-N 0 0 167.212 0.830 10 0 ACAERN COC1([C@H](C)NN)CCCC1 122271524 573715556 /nfs/dbraw/zinc/71/55/56/573715556.db2.gz OUDLPRDJVXFHHT-ZETCQYMHSA-N 0 0 158.245 0.797 10 0 ACAERN COC(=O)[C@]1(O)CCCS[C@@H]1C 86968947 573715564 /nfs/dbraw/zinc/71/55/64/573715564.db2.gz SWPWPDWRNNSWMU-SVRRBLITSA-N 0 0 190.264 0.806 10 0 ACAERN C[C@H]1CCO[C@H]1c1nc(CN)no1 124949139 573715781 /nfs/dbraw/zinc/71/57/81/573715781.db2.gz SYDPBMFNHAJOHJ-CAHLUQPWSA-N 0 0 183.211 0.626 10 0 ACAERN C[C@@]1(C[NH3+])CC[C@@]1(C)C(=O)[O-] 238492359 573715806 /nfs/dbraw/zinc/71/58/06/573715806.db2.gz ZVXFNEMMGQQAGT-YUMQZZPRSA-N 0 0 157.213 0.836 10 0 ACAERN NN1CC(=O)Nc2ccc(F)c(F)c21 108270456 573715808 /nfs/dbraw/zinc/71/58/08/573715808.db2.gz SVKJYXAYUXCLNR-UHFFFAOYSA-N 0 0 199.160 0.597 10 0 ACAERN Cc1cncc([C@H]2CNC(=O)C2)c1 238493828 573717390 /nfs/dbraw/zinc/71/73/90/573717390.db2.gz UFHITSRELJRRRL-SECBINFHSA-N 0 0 176.219 0.994 10 0 ACAERN CNC(=S)c1cn[nH]c1 75856496 573717397 /nfs/dbraw/zinc/71/73/97/573717397.db2.gz KJECNNHBSKOSGW-UHFFFAOYSA-N 0 0 141.199 0.305 10 0 ACAERN CN(CNN)C1CCCC1 259172406 573715764 /nfs/dbraw/zinc/71/57/64/573715764.db2.gz UODZIGQPWIINFA-UHFFFAOYSA-N 0 0 143.234 0.282 10 0 ACAERN C/C(CCCO)=C(/F)CO 238039334 573715681 /nfs/dbraw/zinc/71/56/81/573715681.db2.gz UAQYGBFHCDGLRR-SREVYHEPSA-N 0 0 148.177 0.995 10 0 ACAERN Cc1nc(CCO)n(C)c1C 75864261 573715690 /nfs/dbraw/zinc/71/56/90/573715690.db2.gz SAGGQIKISJGATP-UHFFFAOYSA-N 0 0 154.213 0.572 10 0 ACAERN C[C@H]1NC(=O)[C@H](c2ccccc2)C1=O 238492929 573715700 /nfs/dbraw/zinc/71/57/00/573715700.db2.gz ORHCEBRVFQBUCA-VXNVDRBHSA-N 0 0 189.214 0.858 10 0 ACAERN C[C@H]1NC(=O)c2ccccc2[C@H]1O 238493328 573715730 /nfs/dbraw/zinc/71/57/30/573715730.db2.gz QOICNTQBMPRGPF-MUWHJKNJSA-N 0 0 177.203 0.852 10 0 ACAERN Nc1cccnc1NCC1(CO)CC1 122274216 573715738 /nfs/dbraw/zinc/71/57/38/573715738.db2.gz XOOXTRXHFMCIKD-UHFFFAOYSA-N 0 0 193.250 0.848 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)COC(N)=N2 83952671 573715755 /nfs/dbraw/zinc/71/57/55/573715755.db2.gz NROKGOHMPQVMQZ-HTRCEHHLSA-N 0 0 170.212 0.269 10 0 ACAERN CC(=O)C[C@H]1CC[C@@H](C(=O)[O-])[N@@H+]1C 223291194 573715817 /nfs/dbraw/zinc/71/58/17/573715817.db2.gz NACGKNMWLDEFBP-SFYZADRCSA-N 0 0 185.223 0.513 10 0 ACAERN [NH3+]Cc1cc(COCC(F)F)on1 130949280 573715827 /nfs/dbraw/zinc/71/58/27/573715827.db2.gz UVYBPVIDBLDUGV-UHFFFAOYSA-N 0 0 192.165 0.915 10 0 ACAERN C/C=C/[C@@H](O)[C@H]1CCCOC1=O 238038725 573715882 /nfs/dbraw/zinc/71/58/82/573715882.db2.gz IRLAOLCILWILDW-WGAMGKKUSA-N 0 0 170.208 0.877 10 0 ACAERN CCCC[C@@H](NN)c1cnn(C)n1 393556075 573715898 /nfs/dbraw/zinc/71/58/98/573715898.db2.gz SCHSZONTKBDYLT-SSDOTTSWSA-N 0 0 183.259 0.510 10 0 ACAERN NC1=N[C@@H]([C@H]2CCCOC2)CO1 83964965 573715900 /nfs/dbraw/zinc/71/59/00/573715900.db2.gz IPIIBBSFDABAEL-NKWVEPMBSA-N 0 0 170.212 0.127 10 0 ACAERN C[C@@]([NH3+])(COCC(F)F)C(=O)[O-] 130864264 573715916 /nfs/dbraw/zinc/71/59/16/573715916.db2.gz JQGGOEPDUCDBDX-ZCFIWIBFSA-N 0 0 183.154 0.070 10 0 ACAERN O[C@@H]1COC[C@@H]1Oc1ccc(F)cc1 687954278 573715951 /nfs/dbraw/zinc/71/59/51/573715951.db2.gz KNZSPADONXCTMO-ZJUUUORDSA-N 0 0 198.193 0.964 10 0 ACAERN C/C=C/[C@@H](O)[C@H]1CCOC1=O 238038754 573715992 /nfs/dbraw/zinc/71/59/92/573715992.db2.gz AWUUKOIILAECHP-WUCZRCLBSA-N 0 0 156.181 0.487 10 0 ACAERN Cc1ccsc1N(C)CNN 259172347 573715999 /nfs/dbraw/zinc/71/59/99/573715999.db2.gz UMMFJUKWPQYPNQ-UHFFFAOYSA-N 0 0 171.269 0.914 10 0 ACAERN CC(C)CC(=O)Cc1cnn(C)n1 393556217 573716031 /nfs/dbraw/zinc/71/60/31/573716031.db2.gz SXGZHMDKIKUXPV-UHFFFAOYSA-N 0 0 181.239 0.973 10 0 ACAERN C[C@]1(C2CC2)COC(N)=N1 83965009 573716062 /nfs/dbraw/zinc/71/60/62/573716062.db2.gz ALJYLTHGFZKWFG-SSDOTTSWSA-N 0 0 140.186 0.500 10 0 ACAERN c1ccc(-c2nnc3n2CCN3)cc1 197530038 573716065 /nfs/dbraw/zinc/71/60/65/573716065.db2.gz LPEGESOZCZVJQS-UHFFFAOYSA-N 0 0 186.218 0.623 10 0 ACAERN CCCOCCC[NH2+][C@H](C)C(N)=O 130947850 573716074 /nfs/dbraw/zinc/71/60/74/573716074.db2.gz ZXSVGDOQISLSCS-MRVPVSSYSA-N 0 0 188.271 0.267 10 0 ACAERN C[C@]1(c2cnccn2)COC(=N)N1 83964496 573716095 /nfs/dbraw/zinc/71/60/95/573716095.db2.gz JIZCMUJZYMUAIC-MRVPVSSYSA-N 0 0 178.195 0.037 10 0 ACAERN Oc1c[nH]c([C@H]2CSCCO2)n1 236575505 573716110 /nfs/dbraw/zinc/71/61/10/573716110.db2.gz GCEIBNXNIYUBNO-RXMQYKEDSA-N 0 0 186.236 0.920 10 0 ACAERN O=C1N(CCOC2CC2)CNC12CC2 714999884 573716112 /nfs/dbraw/zinc/71/61/12/573716112.db2.gz FEKKSXLYPAJIRE-UHFFFAOYSA-N 0 0 196.250 0.087 10 0 ACAERN COc1cccc([C@H](CO)CON)c1 257854281 573716148 /nfs/dbraw/zinc/71/61/48/573716148.db2.gz PROLYEZIZAHRLK-SECBINFHSA-N 0 0 197.234 0.661 10 0 ACAERN Cc1noc(CN[C@@H](C)CCCO)n1 308679702 573716155 /nfs/dbraw/zinc/71/61/55/573716155.db2.gz XHOKUIBZFROXSJ-ZETCQYMHSA-N 0 0 199.254 0.629 10 0 ACAERN CC[C@@H](C)OC(=O)[C@@H]1CNC(=O)C1 393555864 573716177 /nfs/dbraw/zinc/71/61/77/573716177.db2.gz RYGWKYHFYWEBFZ-RQJHMYQMSA-N 0 0 185.223 0.464 10 0 ACAERN Cc1cn(CCO)c(=S)[nH]c1=O 238492183 573716214 /nfs/dbraw/zinc/71/62/14/573716214.db2.gz MNOSXIVJLFYHII-UHFFFAOYSA-N 0 0 186.236 0.207 10 0 ACAERN COc1cccc2c1C(=O)NC(=O)C2 197527284 573716234 /nfs/dbraw/zinc/71/62/34/573716234.db2.gz IZGGHMSFZSKOKA-UHFFFAOYSA-N 0 0 191.186 0.508 10 0 ACAERN O=S1(=O)CCC[C@@H]1C[C@@H](F)CO 257855049 573716249 /nfs/dbraw/zinc/71/62/49/573716249.db2.gz PTVDZNFOGNVTBK-RNFRBKRXSA-N 0 0 196.243 0.284 10 0 ACAERN O=C1C[C@@H](O)CN1CC[C@H]1CCOC1 236589235 573716252 /nfs/dbraw/zinc/71/62/52/573716252.db2.gz QXEGYTBQYYHZOV-DTWKUNHWSA-N 0 0 199.250 0.006 10 0 ACAERN NOCCc1cc(O)ccc1O 258097499 573716276 /nfs/dbraw/zinc/71/62/76/573716276.db2.gz XJFBLNCAWSKHHQ-UHFFFAOYSA-N 0 0 169.180 0.531 10 0 ACAERN COC(=O)[C@]1(F)CCSCC1=O 257855067 573716307 /nfs/dbraw/zinc/71/63/07/573716307.db2.gz PUFQORPOYGTRLD-ZETCQYMHSA-N 0 0 192.211 0.574 10 0 ACAERN COC(C)(C)C[C@@]1(C)COC(N)=N1 83964682 573716308 /nfs/dbraw/zinc/71/63/08/573716308.db2.gz CIFAUHURRMESHU-VIFPVBQESA-N 0 0 186.255 0.905 10 0 ACAERN Oc1c[nH]c([C@@H]2CCOC2)n1 236575363 573716324 /nfs/dbraw/zinc/71/63/24/573716324.db2.gz JHQOKUXKDMDAEI-RXMQYKEDSA-N 0 0 154.169 0.619 10 0 ACAERN CC[C@]1(COC)COC(N)=N1 83964486 573716346 /nfs/dbraw/zinc/71/63/46/573716346.db2.gz XSDHGRIFPATPMR-ZETCQYMHSA-N 0 0 158.201 0.127 10 0 ACAERN C[C@H](O)CC(C)(C)CN[S@](C)=O 393555570 573717445 /nfs/dbraw/zinc/71/74/45/573717445.db2.gz MNBSIPVGFUSPSX-MADCSZMMSA-N 0 0 193.312 0.667 10 0 ACAERN C[C@@H]1SCCC[C@]12COC(N)=N2 86969487 573716400 /nfs/dbraw/zinc/71/64/00/573716400.db2.gz NMBKYKOWEQDRFD-XPUUQOCRSA-N 0 0 186.280 0.986 10 0 ACAERN CC(=O)CCN1O[C@@H](C2CC2)CC1=O 257855098 573716443 /nfs/dbraw/zinc/71/64/43/573716443.db2.gz PUSLRPPAWYJFGA-SECBINFHSA-N 0 0 197.234 0.908 10 0 ACAERN C[C@H]1OC(C)(C)O[C@H](CO)C1=O 238493704 573717452 /nfs/dbraw/zinc/71/74/52/573717452.db2.gz XQTSYYDBUQACOO-PHDIDXHHSA-N 0 0 174.196 0.088 10 0 ACAERN C[C@H]([NH3+])CC1=N[C@H](C(=O)[O-])CS1 257854191 573716461 /nfs/dbraw/zinc/71/64/61/573716461.db2.gz PPLJSXOABGKMSY-WHFBIAKZSA-N 0 0 188.252 0.322 10 0 ACAERN CC(=O)NC/C=C/[C@@H]1COC(C)(C)O1 223317540 573716474 /nfs/dbraw/zinc/71/64/74/573716474.db2.gz QBLPNZPTVCDNHR-XNPJLODASA-N 0 0 199.250 0.830 10 0 ACAERN C[C@H]1C[C@@H](C)C(=O)[C@H]2O[C@@H]12 238494245 573716504 /nfs/dbraw/zinc/71/65/04/573716504.db2.gz XTTPUEKKHQHIFW-HETMPLHPSA-N 0 0 140.182 0.999 10 0 ACAERN Oc1c[nH]c([C@H]2CCOC2)n1 236575480 573716529 /nfs/dbraw/zinc/71/65/29/573716529.db2.gz JHQOKUXKDMDAEI-YFKPBYRVSA-N 0 0 154.169 0.619 10 0 ACAERN C[C@]1(O)OCC(=O)C12CC2 238494305 573716552 /nfs/dbraw/zinc/71/65/52/573716552.db2.gz VQARQRMHHGQFJV-LURJTMIESA-N 0 0 142.154 0.074 10 0 ACAERN C[C@@H](O)c1ccc(-n2cncn2)nc1 124953613 573716581 /nfs/dbraw/zinc/71/65/81/573716581.db2.gz RFPVGNHBIUDODU-SSDOTTSWSA-N 0 0 190.206 0.716 10 0 ACAERN CCCC[C@@H](O)[C@@H](O)C(C)(C)O 215325701 573716587 /nfs/dbraw/zinc/71/65/87/573716587.db2.gz XUMVHVIMLGBULT-HTQZYQBOSA-N 0 0 176.256 0.669 10 0 ACAERN CCCC[C@@H](O)CCC(N)=O 14494968 573716596 /nfs/dbraw/zinc/71/65/96/573716596.db2.gz HWBALBCEUNMFHE-SSDOTTSWSA-N 0 0 159.229 0.803 10 0 ACAERN C[C@H]1SCCC[C@H]1NN 86946840 573716624 /nfs/dbraw/zinc/71/66/24/573716624.db2.gz YVCZZDOOFITBIQ-PHDIDXHHSA-N 0 0 146.259 0.734 10 0 ACAERN COCC[C@@]1(C(=O)[O-])CCC[NH2+]1 215728757 573716642 /nfs/dbraw/zinc/71/66/42/573716642.db2.gz SEQWSUPYCXYDSH-MRVPVSSYSA-N 0 0 173.212 0.230 10 0 ACAERN CC(C)C(=O)c1nnc2cccnn12 75854691 573716646 /nfs/dbraw/zinc/71/66/46/573716646.db2.gz NCZXHIZLZZJEKM-UHFFFAOYSA-N 0 0 190.206 0.963 10 0 ACAERN Cc1cc2c(c(=S)[nH]1)C(=O)NC2=O 238494144 573716685 /nfs/dbraw/zinc/71/66/85/573716685.db2.gz CTSKQFLDBLZANC-UHFFFAOYSA-N 0 0 194.215 0.936 10 0 ACAERN O=Cc1cccc(=O)o1 108280061 573716690 /nfs/dbraw/zinc/71/66/90/573716690.db2.gz AJEBYUUMWMSKBX-UHFFFAOYSA-N 0 0 124.095 0.452 10 0 ACAERN NN[C@H](c1ccoc1)c1cnccn1 97502623 573716704 /nfs/dbraw/zinc/71/67/04/573716704.db2.gz DDZJKFQCOVHTRO-SECBINFHSA-N 0 0 190.206 0.622 10 0 ACAERN C[P@]1(=O)CC[C@@H](O)C1 238493609 573716720 /nfs/dbraw/zinc/71/67/20/573716720.db2.gz AIMUBAIFGOHTFP-XRGYYRRGSA-N 0 0 134.115 0.744 10 0 ACAERN C[C@@]([NH3+])(CNc1ccccc1)C(=O)[O-] 257855008 573716727 /nfs/dbraw/zinc/71/67/27/573716727.db2.gz PSTVUOHZVKJSGU-SNVBAGLBSA-N 0 0 194.234 0.901 10 0 ACAERN CC[C@H]1NC(=O)CC[C@@H]1CC(N)=O 215323526 573716749 /nfs/dbraw/zinc/71/67/49/573716749.db2.gz IPWMJJXZIXAEQD-RNFRBKRXSA-N 0 0 184.239 0.167 10 0 ACAERN C[C@@]1(c2nccs2)COC(=N)N1 83964751 573716766 /nfs/dbraw/zinc/71/67/66/573716766.db2.gz OVJOTUBLNBHRCD-ZETCQYMHSA-N 0 0 183.236 0.703 10 0 ACAERN N#CN[C@@H]1CCCO1 257855137 573716790 /nfs/dbraw/zinc/71/67/90/573716790.db2.gz TVFMAPYALAPQPQ-YFKPBYRVSA-N 0 0 112.132 0.194 10 0 ACAERN CC(C)(Nc1cncc(N)c1)C(N)=O 122269095 573716793 /nfs/dbraw/zinc/71/67/93/573716793.db2.gz BMUFBDDFAXEKIO-UHFFFAOYSA-N 0 0 194.238 0.340 10 0 ACAERN CC(C)c1nnc2ncc(N)cn12 83963851 573716827 /nfs/dbraw/zinc/71/68/27/573716827.db2.gz BNSKPNSYXXSOQE-UHFFFAOYSA-N 0 0 177.211 0.830 10 0 ACAERN c1coc(C2=NC[C@H]3CON=C3N2)c1 238039319 573716854 /nfs/dbraw/zinc/71/68/54/573716854.db2.gz DYCJWRSBKFVKDT-LURJTMIESA-N 0 0 191.190 0.589 10 0 ACAERN Cc1cc2c(=O)[nH]c(N)nc2n1C 238494513 573716859 /nfs/dbraw/zinc/71/68/59/573716859.db2.gz OPLWHPGFDDBFIG-UHFFFAOYSA-N 0 0 178.195 0.152 10 0 ACAERN NC1=N[C@@H]2CCCC[C@@H]2C(=O)N1 108276137 573716860 /nfs/dbraw/zinc/71/68/60/573716860.db2.gz NNFFFVFLFDDXRM-NTSWFWBYSA-N 0 0 167.212 0.830 10 0 ACAERN CNc1cc(COC)[nH]n1 108281101 573717466 /nfs/dbraw/zinc/71/74/66/573717466.db2.gz OFILOXBESCHKCP-UHFFFAOYSA-N 0 0 141.174 0.598 10 0 ACAERN C/C=C/[C@@H](O)[C@@H]1C=COCO1 238038852 573716872 /nfs/dbraw/zinc/71/68/72/573716872.db2.gz XXJPXIQSECZTQG-TZIBCRCASA-N 0 0 156.181 0.810 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H]1CNC(=O)C1 393555863 573716889 /nfs/dbraw/zinc/71/68/89/573716889.db2.gz RYGWKYHFYWEBFZ-RNFRBKRXSA-N 0 0 185.223 0.464 10 0 ACAERN C[C@]([NH3+])(COCC(F)F)C(=O)[O-] 130864471 573716908 /nfs/dbraw/zinc/71/69/08/573716908.db2.gz JQGGOEPDUCDBDX-LURJTMIESA-N 0 0 183.154 0.070 10 0 ACAERN C[P@]1(=O)CC=C[C@@H](O)C1 238493549 573716913 /nfs/dbraw/zinc/71/69/13/573716913.db2.gz QHFULKFCICYDOY-MUWHJKNJSA-N 0 0 146.126 0.910 10 0 ACAERN C[C@H]1CC[C@]2(COC(N)=N2)C1 83964582 573716928 /nfs/dbraw/zinc/71/69/28/573716928.db2.gz LSETXKFSWASQNK-POYBYMJQSA-N 0 0 154.213 0.890 10 0 ACAERN COC(=O)[C@@]1(F)CCSCC1=O 257855065 573717744 /nfs/dbraw/zinc/71/77/44/573717744.db2.gz PUFQORPOYGTRLD-SSDOTTSWSA-N 0 0 192.211 0.574 10 0 ACAERN OCc1cnoc1C[C@@H]1CCOC1 258418304 573716968 /nfs/dbraw/zinc/71/69/68/573716968.db2.gz DRDYCFYPGHIYKQ-ZETCQYMHSA-N 0 0 183.207 0.746 10 0 ACAERN C[C@@H]1SCCC[C@@]12COC(N)=N2 86969485 573716983 /nfs/dbraw/zinc/71/69/83/573716983.db2.gz NMBKYKOWEQDRFD-POYBYMJQSA-N 0 0 186.280 0.986 10 0 ACAERN O[C@H]1COC[C@H]1Oc1ccc(F)cc1 687954277 573716997 /nfs/dbraw/zinc/71/69/97/573716997.db2.gz KNZSPADONXCTMO-VHSXEESVSA-N 0 0 198.193 0.964 10 0 ACAERN CCn1ccnc1C[C@H]1COC[C@@H]1O 687965442 573717284 /nfs/dbraw/zinc/71/72/84/573717284.db2.gz GQFNSGQSMGDLBH-IUCAKERBSA-N 0 0 196.250 0.453 10 0 ACAERN C[C@@H](CCCO)NCc1ncn(C)n1 308680526 573717021 /nfs/dbraw/zinc/71/70/21/573717021.db2.gz XLYDHXVJMCGXKV-QMMMGPOBSA-N 0 0 198.270 0.066 10 0 ACAERN CC(C)OC(=O)c1cc(N)no1 257854434 573717036 /nfs/dbraw/zinc/71/70/36/573717036.db2.gz AMIFNMGDWSJRGR-UHFFFAOYSA-N 0 0 170.168 0.822 10 0 ACAERN C[C@H]1SCCC[C@]12COC(N)=N2 86969486 573717039 /nfs/dbraw/zinc/71/70/39/573717039.db2.gz NMBKYKOWEQDRFD-SVRRBLITSA-N 0 0 186.280 0.986 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)COC(N)=N2 83952669 573717043 /nfs/dbraw/zinc/71/70/43/573717043.db2.gz NROKGOHMPQVMQZ-SVRRBLITSA-N 0 0 170.212 0.269 10 0 ACAERN OCC1(F)CSC1 108280030 573717049 /nfs/dbraw/zinc/71/70/49/573717049.db2.gz CHIOLVLXOZDIHP-UHFFFAOYSA-N 0 0 122.164 0.434 10 0 ACAERN Nc1cc(-c2cccnc2)nc(N)n1 223310855 573717057 /nfs/dbraw/zinc/71/70/57/573717057.db2.gz QYNMHZZGXGZZJG-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN CC(=O)CCn1cnnc1 108280892 573717824 /nfs/dbraw/zinc/71/78/24/573717824.db2.gz USOVBNHOXKQNLJ-UHFFFAOYSA-N 0 0 139.158 0.257 10 0 ACAERN CONCc1cccc(NC(N)=O)c1 258098463 573717060 /nfs/dbraw/zinc/71/70/60/573717060.db2.gz OOOQXQYCHXLTID-UHFFFAOYSA-N 0 0 195.222 0.828 10 0 ACAERN O=C1N[C@H]2CCC[C@@H]2CN1CCCO 257854567 573717072 /nfs/dbraw/zinc/71/70/72/573717072.db2.gz NHSIBAKMQIJGEV-BDAKNGLRSA-N 0 0 198.266 0.563 10 0 ACAERN O=C(NC[C@@H]1CCC[C@@H]1O)C(F)F 236565721 573717079 /nfs/dbraw/zinc/71/70/79/573717079.db2.gz RCQYFCZDCJLVPP-WDSKDSINSA-N 0 0 193.193 0.529 10 0 ACAERN COc1nc(N)n(-c2nccs2)n1 124951192 573717105 /nfs/dbraw/zinc/71/71/05/573717105.db2.gz ONSRZPQURIQNAZ-UHFFFAOYSA-N 0 0 197.223 0.315 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCCS[C@@H]1C 86946863 573717825 /nfs/dbraw/zinc/71/78/25/573717825.db2.gz DBCJQUMIQKWPSF-HTRCEHHLSA-N 0 0 189.280 0.945 10 0 ACAERN O=C1CC[C@@H](SCCO)C1 79040042 573717157 /nfs/dbraw/zinc/71/71/57/573717157.db2.gz PIHWUNYKQJTHTM-SSDOTTSWSA-N 0 0 160.238 0.834 10 0 ACAERN C[C@@H]1SCCC[C@@]1(O)C(N)=O 86968962 573717158 /nfs/dbraw/zinc/71/71/58/573717158.db2.gz WQOHOLCZIACPCO-FSPLSTOPSA-N 0 0 175.253 0.118 10 0 ACAERN C[C@]([NH3+])(CNc1ccccc1)C(=O)[O-] 257855006 573717171 /nfs/dbraw/zinc/71/71/71/573717171.db2.gz PSTVUOHZVKJSGU-JTQLQIEISA-N 0 0 194.234 0.901 10 0 ACAERN C[C@H](O)[C@@H](C)S[C@@H]1COC[C@H]1O 687965280 573717189 /nfs/dbraw/zinc/71/71/89/573717189.db2.gz FYAGVZRNIADBRX-LXGUWJNJSA-N 0 0 192.280 0.249 10 0 ACAERN NC1=N[C@@H](C2CCCC2)CO1 83964970 573717197 /nfs/dbraw/zinc/71/71/97/573717197.db2.gz KHHCLDBPSRELHS-SSDOTTSWSA-N 0 0 154.213 0.890 10 0 ACAERN CCC1([NH2+]C[C@H](O)C(=O)[O-])CCC1 393556225 573717219 /nfs/dbraw/zinc/71/72/19/573717219.db2.gz SYQQJLXOMGCQRE-ZETCQYMHSA-N 0 0 187.239 0.354 10 0 ACAERN Cc1[nH]nc(C(N)=O)c1Cl 238494893 573717249 /nfs/dbraw/zinc/71/72/49/573717249.db2.gz UZXCPPUTUPGUMC-UHFFFAOYSA-N 0 0 159.576 0.470 10 0 ACAERN CCC1([NH2+]C[C@@H](O)C(=O)[O-])CCC1 393556224 573717260 /nfs/dbraw/zinc/71/72/60/573717260.db2.gz SYQQJLXOMGCQRE-SSDOTTSWSA-N 0 0 187.239 0.354 10 0 ACAERN C[C@H]1C[C@@H](C)C(=O)[C@@H]1O 238494133 573717267 /nfs/dbraw/zinc/71/72/67/573717267.db2.gz DXBVESFVHHBNHX-KVQBGUIXSA-N 0 0 128.171 0.592 10 0 ACAERN Cc1coc(CCO)n1 75864537 573717271 /nfs/dbraw/zinc/71/72/71/573717271.db2.gz UDBBNRCXVXFRHX-UHFFFAOYSA-N 0 0 127.143 0.518 10 0 ACAERN CC(C)(C)[C@H]1COC(N)=N1 83964915 573717331 /nfs/dbraw/zinc/71/73/31/573717331.db2.gz JLLRSOPEKYHMCN-RXMQYKEDSA-N 0 0 142.202 0.746 10 0 ACAERN c1coc(C2=NC[C@@H]3CON=C3N2)c1 238039288 573717357 /nfs/dbraw/zinc/71/73/57/573717357.db2.gz DYCJWRSBKFVKDT-ZCFIWIBFSA-N 0 0 191.190 0.589 10 0 ACAERN CC(=O)[C@@]1(C)SCC[S@@]1=O 223301763 573717369 /nfs/dbraw/zinc/71/73/69/573717369.db2.gz MSRUDPGKTJHIEK-WKEGUHRASA-N 0 0 178.278 0.787 10 0 ACAERN CCn1ccnc1C[C@H]1COC[C@H]1O 687965441 573717471 /nfs/dbraw/zinc/71/74/71/573717471.db2.gz GQFNSGQSMGDLBH-DTWKUNHWSA-N 0 0 196.250 0.453 10 0 ACAERN Cc1cc2n(c1)C(=O)NC2=O 238494261 573717483 /nfs/dbraw/zinc/71/74/83/573717483.db2.gz IDJSCUFTRQCWFS-UHFFFAOYSA-N 0 0 150.137 0.508 10 0 ACAERN C[C@@H]1SCCC[C@]1(O)C(N)=O 86968965 573717491 /nfs/dbraw/zinc/71/74/91/573717491.db2.gz WQOHOLCZIACPCO-CAHLUQPWSA-N 0 0 175.253 0.118 10 0 ACAERN C[C@H](O)CCN1N[C@H](C2CC2)CC1=O 257854751 573717492 /nfs/dbraw/zinc/71/74/92/573717492.db2.gz NLRZZCOSXZKIBN-CBAPKCEASA-N 0 0 198.266 0.273 10 0 ACAERN Cc1cnn(-c2cc(=O)[nH]c(C)n2)c1 238494918 573717495 /nfs/dbraw/zinc/71/74/95/573717495.db2.gz FITUPKUNUFEUTN-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN C[C@@]1(C2CC2)COC(N)=N1 83965010 573717503 /nfs/dbraw/zinc/71/75/03/573717503.db2.gz ALJYLTHGFZKWFG-ZETCQYMHSA-N 0 0 140.186 0.500 10 0 ACAERN C[C@H]1CNc2n[nH]c(N)c2C1 108282224 573717508 /nfs/dbraw/zinc/71/75/08/573717508.db2.gz GQXJPENMWVQJCA-SCSAIBSYSA-N 0 0 152.201 0.596 10 0 ACAERN CNC(=S)c1ccncc1 75856497 573717511 /nfs/dbraw/zinc/71/75/11/573717511.db2.gz DUYNNXVNGNSPHJ-UHFFFAOYSA-N 0 0 152.222 0.977 10 0 ACAERN O[C@H]1COC[C@@H]1Oc1ccc(F)cc1 687954276 573717545 /nfs/dbraw/zinc/71/75/45/573717545.db2.gz KNZSPADONXCTMO-UWVGGRQHSA-N 0 0 198.193 0.964 10 0 ACAERN C[C@@]1([C@@H]2CCCOC2)CNC(=O)CO1 258512284 573717561 /nfs/dbraw/zinc/71/75/61/573717561.db2.gz ROSBZJOVVRGAFO-SCZZXKLOSA-N 0 0 199.250 0.318 10 0 ACAERN O[C@@H]1CC[C@@H](n2cnnc2)C1 108282392 573717736 /nfs/dbraw/zinc/71/77/36/573717736.db2.gz SFAIYMLBYQAUOP-RNFRBKRXSA-N 0 0 153.185 0.364 10 0 ACAERN CCO[C@@H]1C[C@H](C(=O)[O-])[N@H+](C)C1 83963604 573717603 /nfs/dbraw/zinc/71/76/03/573717603.db2.gz ZNJQFKPJHLPEDX-RNFRBKRXSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@H]1SCCC[C@@H]1NN 86946844 573717610 /nfs/dbraw/zinc/71/76/10/573717610.db2.gz YVCZZDOOFITBIQ-RITPCOANSA-N 0 0 146.259 0.734 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCCS[C@H]1C 86946861 573717658 /nfs/dbraw/zinc/71/76/58/573717658.db2.gz DBCJQUMIQKWPSF-XPUUQOCRSA-N 0 0 189.280 0.945 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCCS[C@H]1C 86946867 573717665 /nfs/dbraw/zinc/71/76/65/573717665.db2.gz DBCJQUMIQKWPSF-POYBYMJQSA-N 0 0 189.280 0.945 10 0 ACAERN C[C@H]1SCCC[C@@]1([NH3+])C(=O)[O-] 86946848 573717671 /nfs/dbraw/zinc/71/76/71/573717671.db2.gz MUQYMYYPMJUIDX-VDTYLAMSSA-N 0 0 175.253 0.684 10 0 ACAERN O[C@H]1CCC[C@H]1n1nccn1 108282446 573717676 /nfs/dbraw/zinc/71/76/76/573717676.db2.gz ZXLLCTQSJZESPJ-RQJHMYQMSA-N 0 0 153.185 0.364 10 0 ACAERN CCn1ccnc1C[C@@H]1COC[C@@H]1O 687965435 573717683 /nfs/dbraw/zinc/71/76/83/573717683.db2.gz GQFNSGQSMGDLBH-BDAKNGLRSA-N 0 0 196.250 0.453 10 0 ACAERN O[C@@H]1CC[C@H](n2cnnc2)C1 108282395 573717693 /nfs/dbraw/zinc/71/76/93/573717693.db2.gz SFAIYMLBYQAUOP-NKWVEPMBSA-N 0 0 153.185 0.364 10 0 ACAERN CC(=O)CN1CC(C)(C)C1 108281214 573717700 /nfs/dbraw/zinc/71/77/00/573717700.db2.gz SXXSXTTYMKCYDT-UHFFFAOYSA-N 0 0 141.214 0.917 10 0 ACAERN C[C@H]1C[C@@H](C)C(=O)N(CCCO)C1 238494018 573717708 /nfs/dbraw/zinc/71/77/08/573717708.db2.gz VLQCIAOTYJFGTJ-DTWKUNHWSA-N 0 0 185.267 0.873 10 0 ACAERN CCO[C@@H]1C[C@@H]1[C@@H](O)Cc1ncc[nH]1 689983069 573717714 /nfs/dbraw/zinc/71/77/14/573717714.db2.gz YLZWVCFBBZNRQC-HRDYMLBCSA-N 0 0 196.250 0.738 10 0 ACAERN CCSC(=O)c1n[nH]cc1N 258097469 573717715 /nfs/dbraw/zinc/71/77/15/573717715.db2.gz KGHVNPIRKSKKBY-UHFFFAOYSA-N 0 0 171.225 0.885 10 0 ACAERN C[C@H](O)CCn1nccn1 108281112 573717730 /nfs/dbraw/zinc/71/77/30/573717730.db2.gz BOFRVLQXLXXHKS-LURJTMIESA-N 0 0 141.174 0.049 10 0 ACAERN CC[C@@H]1C[C@@]2(CCO1)COC(N)=N2 83964328 573717768 /nfs/dbraw/zinc/71/77/68/573717768.db2.gz YVUXLGAIKPKDKH-APPZFPTMSA-N 0 0 184.239 0.659 10 0 ACAERN C/C=C1\C[C@H](C)C(=O)NC1=O 197525835 573717777 /nfs/dbraw/zinc/71/77/77/573717777.db2.gz VNXGXDLXZWWVAS-HVPJABPFSA-N 0 0 153.181 0.615 10 0 ACAERN C[C@H](CCCO)NCc1ncn(C)n1 308680525 573717788 /nfs/dbraw/zinc/71/77/88/573717788.db2.gz XLYDHXVJMCGXKV-MRVPVSSYSA-N 0 0 198.270 0.066 10 0 ACAERN CC(=O)[C@@H](C)c1nc(N)n[nH]1 108282637 573717828 /nfs/dbraw/zinc/71/78/28/573717828.db2.gz VGTMKLMREDENTK-GSVOUGTGSA-N 0 0 154.173 0.079 10 0 ACAERN C[C@H]1SCCC[C@]1(O)C(N)=O 86968963 573717792 /nfs/dbraw/zinc/71/77/92/573717792.db2.gz WQOHOLCZIACPCO-IYSWYEEDSA-N 0 0 175.253 0.118 10 0 ACAERN C[C@H](CC(=O)[O-])[NH+]1CCC1 108281410 573717795 /nfs/dbraw/zinc/71/77/95/573717795.db2.gz FSBQTZULFKXVMK-ZCFIWIBFSA-N 0 0 143.186 0.555 10 0 ACAERN C[S@@](=O)C1CCOCC1 238494979 573717796 /nfs/dbraw/zinc/71/77/96/573717796.db2.gz ZXLCSDHVKPWTMC-SECBINFHSA-N 0 0 148.227 0.544 10 0 ACAERN CCO[C@@H]1C[C@@H]1[C@H](O)Cc1ncc[nH]1 689983070 573717802 /nfs/dbraw/zinc/71/78/02/573717802.db2.gz YLZWVCFBBZNRQC-IWSPIJDZSA-N 0 0 196.250 0.738 10 0 ACAERN COC(=O)[C@H](O)c1cc(C)cc(O)c1 258098544 573717852 /nfs/dbraw/zinc/71/78/52/573717852.db2.gz OPVFGKKCZISIIH-SECBINFHSA-N 0 0 196.202 0.907 10 0 ACAERN COc1n[nH]c(C)n1 79043776 573717859 /nfs/dbraw/zinc/71/78/59/573717859.db2.gz OGXVXOTXEHKRIL-UHFFFAOYSA-N 0 0 113.120 0.122 10 0 ACAERN O[C@@H]1CCC[C@@H]1n1ccnn1 108282442 573717860 /nfs/dbraw/zinc/71/78/60/573717860.db2.gz UXMVORLVANTHDT-NKWVEPMBSA-N 0 0 153.185 0.364 10 0 ACAERN C[C@@]1(CO)NC(=O)N1c1ccccc1 238494594 573717863 /nfs/dbraw/zinc/71/78/63/573717863.db2.gz ZYLNDNFASUEBNR-SNVBAGLBSA-N 0 0 192.218 0.925 10 0 ACAERN OC[C@H](O)c1ccc([C@@H]2CO2)cc1 223306841 573717875 /nfs/dbraw/zinc/71/78/75/573717875.db2.gz FDNWQDUKPWEYNK-UWVGGRQHSA-N 0 0 180.203 0.784 10 0 ACAERN C[C@H]1NC2(CCC2)CNC1=O 108282727 573717888 /nfs/dbraw/zinc/71/78/88/573717888.db2.gz JQUQEKMGJRWDBI-ZCFIWIBFSA-N 0 0 154.213 0.017 10 0 ACAERN C[NH2+][C@@](C)(COCC(F)F)C(=O)[O-] 130863655 573717889 /nfs/dbraw/zinc/71/78/89/573717889.db2.gz XUWJLNHANKQXCU-ZETCQYMHSA-N 0 0 197.181 0.331 10 0 ACAERN CC(=O)[C@@H](C)c1nc[nH]n1 108280859 573717897 /nfs/dbraw/zinc/71/78/97/573717897.db2.gz CQQSVLVNSJZNRQ-SCSAIBSYSA-N 0 0 139.158 0.497 10 0 ACAERN O[C@H]1CCC[C@@H]1n1cnnc1 108282422 573717904 /nfs/dbraw/zinc/71/79/04/573717904.db2.gz QKOWKLCCBNGSLY-BQBZGAKWSA-N 0 0 153.185 0.364 10 0 ACAERN Cc1noc(CN[C@H](C)CCCO)n1 308679701 573717912 /nfs/dbraw/zinc/71/79/12/573717912.db2.gz XHOKUIBZFROXSJ-SSDOTTSWSA-N 0 0 199.254 0.629 10 0 ACAERN Cc1cc(C[C@](C)([NH3+])C(=O)[O-])ccn1 238493668 573717920 /nfs/dbraw/zinc/71/79/20/573717920.db2.gz WVEFEQDIPKNLFL-JTQLQIEISA-N 0 0 194.234 0.735 10 0 ACAERN C/C=C\CCNC(=O)CC(=O)NC 393555580 573717943 /nfs/dbraw/zinc/71/79/43/573717943.db2.gz MQBSIRIJSYZNKM-ARJAWSKDSA-N 0 0 184.239 0.205 10 0 ACAERN C[C@H]1NC([C@@H](O)c2ccccc2)=NO1 238493841 573717944 /nfs/dbraw/zinc/71/79/44/573717944.db2.gz XPXWLJCGCMKDMM-CBAPKCEASA-N 0 0 192.218 0.999 10 0 ACAERN C[C@@H]1SCCC[C@@H]1NN 86946846 573717953 /nfs/dbraw/zinc/71/79/53/573717953.db2.gz YVCZZDOOFITBIQ-WDSKDSINSA-N 0 0 146.259 0.734 10 0 ACAERN CC(=O)C[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1C 223291073 573717967 /nfs/dbraw/zinc/71/79/67/573717967.db2.gz NACGKNMWLDEFBP-HTQZYQBOSA-N 0 0 185.223 0.513 10 0 ACAERN COC(=O)[C@@H](O)c1cc(C)cc(O)c1 258098549 573717969 /nfs/dbraw/zinc/71/79/69/573717969.db2.gz OPVFGKKCZISIIH-VIFPVBQESA-N 0 0 196.202 0.907 10 0 ACAERN Cn1nccc1[C@H](F)CO 108281540 573717987 /nfs/dbraw/zinc/71/79/87/573717987.db2.gz RGQMSBSJDNCYRP-RXMQYKEDSA-N 0 0 144.149 0.423 10 0 ACAERN CC[C@H](C)OC(=O)[C@H]1CNC(=O)C1 393555861 573718019 /nfs/dbraw/zinc/71/80/19/573718019.db2.gz RYGWKYHFYWEBFZ-NKWVEPMBSA-N 0 0 185.223 0.464 10 0 ACAERN O[C@H]1CCC[C@@H]1n1ccnn1 108282436 573718058 /nfs/dbraw/zinc/71/80/58/573718058.db2.gz UXMVORLVANTHDT-BQBZGAKWSA-N 0 0 153.185 0.364 10 0 ACAERN [NH3+]Cc1ccc(CCC(=O)[O-])nc1 393555710 573718113 /nfs/dbraw/zinc/71/81/13/573718113.db2.gz RGAJMJMQALVLGS-UHFFFAOYSA-N 0 0 180.207 0.558 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)COC(=O)N2 83965173 573718159 /nfs/dbraw/zinc/71/81/59/573718159.db2.gz DCIUTQQTEFAPPN-HTRCEHHLSA-N 0 0 171.196 0.664 10 0 ACAERN O[C@@H]1CC[C@H](n2ccnn2)C1 108282408 573718161 /nfs/dbraw/zinc/71/81/61/573718161.db2.gz KBVHXHYIBWOFPS-NKWVEPMBSA-N 0 0 153.185 0.364 10 0 ACAERN CCO[C@@H]1C[C@H]1[C@@H](O)Cc1ncc[nH]1 689983072 573718180 /nfs/dbraw/zinc/71/81/80/573718180.db2.gz YLZWVCFBBZNRQC-XHNCKOQMSA-N 0 0 196.250 0.738 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H]1CO 197538457 573718191 /nfs/dbraw/zinc/71/81/91/573718191.db2.gz YHBJDVGHCSXKGD-PHDIDXHHSA-N 0 0 128.171 0.594 10 0 ACAERN C[C@@]1([C@H]2CCCOC2)CNC(=O)CO1 258512295 573718218 /nfs/dbraw/zinc/71/82/18/573718218.db2.gz ROSBZJOVVRGAFO-WPRPVWTQSA-N 0 0 199.250 0.318 10 0 ACAERN Cc1nc(N)nn1-c1nccs1 124953416 573718236 /nfs/dbraw/zinc/71/82/36/573718236.db2.gz WALHAARWEJVWIH-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN O[C@H](C1=CCCO1)C1(O)CCCC1 236565791 573718240 /nfs/dbraw/zinc/71/82/40/573718240.db2.gz JAEQARDVXBBBIM-SECBINFHSA-N 0 0 184.235 0.957 10 0 ACAERN COC(=O)[C@]1(O)CCCS[C@H]1C 86968948 573718242 /nfs/dbraw/zinc/71/82/42/573718242.db2.gz SWPWPDWRNNSWMU-XPUUQOCRSA-N 0 0 190.264 0.806 10 0 ACAERN Cc1cnn(C2CC2)n1 238494402 573718293 /nfs/dbraw/zinc/71/82/93/573718293.db2.gz KKJZOEDYOOTGHI-UHFFFAOYSA-N 0 0 123.159 0.921 10 0 ACAERN C[C@@H]1SCCC[C@@]1([NH3+])C(=O)[O-] 86946850 573718304 /nfs/dbraw/zinc/71/83/04/573718304.db2.gz MUQYMYYPMJUIDX-FSPLSTOPSA-N 0 0 175.253 0.684 10 0 ACAERN CC(C)[C@@]1(C)C[NH+]=C(N)O1 83966362 573718314 /nfs/dbraw/zinc/71/83/14/573718314.db2.gz BDQJCQFRGZLJKN-SSDOTTSWSA-N 0 0 142.202 0.746 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCCS[C@@H]1C 86946859 573718326 /nfs/dbraw/zinc/71/83/26/573718326.db2.gz DBCJQUMIQKWPSF-SVRRBLITSA-N 0 0 189.280 0.945 10 0 ACAERN O=C1CC[C@H](SCCO)C1 79040044 573718343 /nfs/dbraw/zinc/71/83/43/573718343.db2.gz PIHWUNYKQJTHTM-ZETCQYMHSA-N 0 0 160.238 0.834 10 0 ACAERN OCc1cccc([C@H](O)CO)c1 258097603 573718381 /nfs/dbraw/zinc/71/83/81/573718381.db2.gz XKTYLWLEAKVNCB-SECBINFHSA-N 0 0 168.192 0.205 10 0 ACAERN C[C@@]1(C2CC2)C[NH+]=C(N)O1 83966273 573718383 /nfs/dbraw/zinc/71/83/83/573718383.db2.gz UJKVXGDXGJFQHO-ZETCQYMHSA-N 0 0 140.186 0.500 10 0 ACAERN CC(C)[C@@H]1C[NH+]=C(N)O1 83966540 573718397 /nfs/dbraw/zinc/71/83/97/573718397.db2.gz GCXXMICUINIJLU-YFKPBYRVSA-N 0 0 128.175 0.356 10 0 ACAERN c1ccc(C2=NOCCN2)cc1 238027711 573718420 /nfs/dbraw/zinc/71/84/20/573718420.db2.gz FEHGLYINSLMZBP-UHFFFAOYSA-N 0 0 162.192 0.968 10 0 ACAERN COC1=NC=C(C)S1(=O)=O 257856316 573718425 /nfs/dbraw/zinc/71/84/25/573718425.db2.gz DGWNMENYQBGNQK-UHFFFAOYSA-N 0 0 161.182 0.279 10 0 ACAERN O=Cc1ccc2c(n1)OCO2 108282060 573718448 /nfs/dbraw/zinc/71/84/48/573718448.db2.gz ZRSLHSIELOENSG-UHFFFAOYSA-N 0 0 151.121 0.623 10 0 ACAERN CCOc1ncc(N)o1 257855388 573718598 /nfs/dbraw/zinc/71/85/98/573718598.db2.gz DAVFPUVIPPMIAJ-UHFFFAOYSA-N 0 0 128.131 0.656 10 0 ACAERN Cc1cc2c(=O)[nH]cnc2cc1N 238494633 573718450 /nfs/dbraw/zinc/71/84/50/573718450.db2.gz BVDMENQEHKVYJI-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN CCCC[C@H](O)[C@H](O)C(C)(C)O 215325611 573718467 /nfs/dbraw/zinc/71/84/67/573718467.db2.gz XUMVHVIMLGBULT-YUMQZZPRSA-N 0 0 176.256 0.669 10 0 ACAERN C[NH2+][C@](C)(COCC(F)F)C(=O)[O-] 130863424 573718599 /nfs/dbraw/zinc/71/85/99/573718599.db2.gz XUWJLNHANKQXCU-SSDOTTSWSA-N 0 0 197.181 0.331 10 0 ACAERN O[C@H]1CCC[C@@H]1n1nccn1 108282449 573718487 /nfs/dbraw/zinc/71/84/87/573718487.db2.gz ZXLLCTQSJZESPJ-BQBZGAKWSA-N 0 0 153.185 0.364 10 0 ACAERN C/C=C/CCNC(=O)CC(=O)NC 393555581 573718496 /nfs/dbraw/zinc/71/84/96/573718496.db2.gz MQBSIRIJSYZNKM-ONEGZZNKSA-N 0 0 184.239 0.205 10 0 ACAERN NC1=N[C@H](C2CC2)CO1 83965083 573718504 /nfs/dbraw/zinc/71/85/04/573718504.db2.gz LSCDDAVGCPVANA-YFKPBYRVSA-N 0 0 126.159 0.110 10 0 ACAERN CC(C)[C@@H]1NC(=O)C[C@@H]1CC(N)=O 215323463 573718533 /nfs/dbraw/zinc/71/85/33/573718533.db2.gz VGSNBGRMNSBDQZ-RCOVLWMOSA-N 0 0 184.239 0.023 10 0 ACAERN CCn1ccnc1-c1noc(CN)n1 75879104 573718537 /nfs/dbraw/zinc/71/85/37/573718537.db2.gz PSNCKGVENFDJDK-UHFFFAOYSA-N 0 0 193.210 0.412 10 0 ACAERN C[C@H](S[C@@H]1COC[C@H]1O)[C@@H](C)O 687965283 573718611 /nfs/dbraw/zinc/71/86/11/573718611.db2.gz FYAGVZRNIADBRX-ULAWRXDQSA-N 0 0 192.280 0.249 10 0 ACAERN O[C@@H]1CCC[C@@H]1n1cnnc1 108282429 573718615 /nfs/dbraw/zinc/71/86/15/573718615.db2.gz QKOWKLCCBNGSLY-NKWVEPMBSA-N 0 0 153.185 0.364 10 0 ACAERN O=C1CO[C@@H](Cc2cccs2)CN1 258512486 573718619 /nfs/dbraw/zinc/71/86/19/573718619.db2.gz RPPHLRKEGFQVGO-ZETCQYMHSA-N 0 0 197.259 0.806 10 0 ACAERN O=C1N[C@@]2(CCSC2)CO1 83965875 573718621 /nfs/dbraw/zinc/71/86/21/573718621.db2.gz HYQYAMZIADKEDA-LURJTMIESA-N 0 0 159.210 0.602 10 0 ACAERN Cc1ncc2[nH]nc(N)c2n1 108281892 573718639 /nfs/dbraw/zinc/71/86/39/573718639.db2.gz LGQDAPLOMCXEIJ-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN Cc1coc(CN2CCN(C)CC2)n1 257856295 573718668 /nfs/dbraw/zinc/71/86/68/573718668.db2.gz DGILIGGEGVOBDS-UHFFFAOYSA-N 0 0 195.266 0.730 10 0 ACAERN Nc1ccc(-c2nccn2O)cn1 75878207 573718683 /nfs/dbraw/zinc/71/86/83/573718683.db2.gz YKKHKLHZTHNDIG-UHFFFAOYSA-N 0 0 176.179 0.765 10 0 ACAERN C[C@@]1(N)COc2ccccc2C1=O 238493806 573718706 /nfs/dbraw/zinc/71/87/06/573718706.db2.gz LAZKEVUTCYLBQX-SNVBAGLBSA-N 0 0 177.203 0.979 10 0 ACAERN CC(C)[C@H]1C[C@]2(CCO1)C[NH+]=C(N)O2 83966440 573718777 /nfs/dbraw/zinc/71/87/77/573718777.db2.gz PPRFCZSHOKASJD-PSASIEDQSA-N 0 0 198.266 0.905 10 0 ACAERN C[C@]1(O)SCCC[C@H]1C(N)=O 238494775 573720394 /nfs/dbraw/zinc/72/03/94/573720394.db2.gz UMJYXILOJRBJRT-FSPLSTOPSA-N 0 0 175.253 0.323 10 0 ACAERN Cc1ncccc1C[C@](C)([NH3+])C(=O)[O-] 238493792 573720362 /nfs/dbraw/zinc/72/03/62/573720362.db2.gz SRAAHOZNDAIVLA-JTQLQIEISA-N 0 0 194.234 0.735 10 0 ACAERN Cc1nnn(C2CCC2)c1C[NH3+] 258418419 573719582 /nfs/dbraw/zinc/71/95/82/573719582.db2.gz BSUKBNPYJHWNFB-UHFFFAOYSA-N 0 0 166.228 0.770 10 0 ACAERN C[C@@H]1Cc2conc2NC1=O 108282178 573719614 /nfs/dbraw/zinc/71/96/14/573719614.db2.gz KQOCSRLNPSDSGH-SCSAIBSYSA-N 0 0 152.153 0.805 10 0 ACAERN Cc1cc2c(=O)[nH]nc(N)c2cn1 238494699 573719631 /nfs/dbraw/zinc/71/96/31/573719631.db2.gz MNTDHGXHMDUYEF-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN Nc1onc2c1CC[C@H](O)C2 108282610 573719646 /nfs/dbraw/zinc/71/96/46/573719646.db2.gz DKPFDAOLLUMOMU-BYPYZUCNSA-N 0 0 154.169 0.106 10 0 ACAERN O=C1N[C@]2(CCCSC2)CO1 83965868 573719651 /nfs/dbraw/zinc/71/96/51/573719651.db2.gz YQVAQWBHNMDVQS-SSDOTTSWSA-N 0 0 173.237 0.992 10 0 ACAERN CC1(C)CCSC[C@H]1NN 86972241 573719662 /nfs/dbraw/zinc/71/96/62/573719662.db2.gz NHVHVUKTSRTRQY-ZCFIWIBFSA-N 0 0 160.286 0.981 10 0 ACAERN Oc1c[nH]c([C@@H]2CSCCO2)n1 236575395 573719677 /nfs/dbraw/zinc/71/96/77/573719677.db2.gz GCEIBNXNIYUBNO-YFKPBYRVSA-N 0 0 186.236 0.920 10 0 ACAERN OC[C@@H](O)c1cccc([C@@H]2CO2)c1 223306960 573720380 /nfs/dbraw/zinc/72/03/80/573720380.db2.gz WKFFWFCMEYQZCG-ZJUUUORDSA-N 0 0 180.203 0.784 10 0 ACAERN C[NH+](C)CC[C@H](F)C(=O)[O-] 108281900 573720336 /nfs/dbraw/zinc/72/03/36/573720336.db2.gz HAAGXTTXFMBXDE-YFKPBYRVSA-N 0 0 149.165 0.361 10 0 ACAERN CNO[C@H]1CCCN1C 257856747 573719731 /nfs/dbraw/zinc/71/97/31/573719731.db2.gz ARFNJOXJCYWKPP-LURJTMIESA-N 0 0 130.191 0.189 10 0 ACAERN CN(Cc1ccc[nH]1)[C@@H]1COC[C@H]1O 687954442 573719740 /nfs/dbraw/zinc/71/97/40/573719740.db2.gz RQBWMCOWRKRBSC-NXEZZACHSA-N 0 0 196.250 0.206 10 0 ACAERN O=C1N[C@@]2(CCCOCC2)CO1 83965281 573719764 /nfs/dbraw/zinc/71/97/64/573719764.db2.gz JSQBOHAHIGEUPC-MRVPVSSYSA-N 0 0 171.196 0.666 10 0 ACAERN C[C@@H](O)CC(C)(C)CN[S@](C)=O 393555569 573719774 /nfs/dbraw/zinc/71/97/74/573719774.db2.gz MNBSIPVGFUSPSX-KRTXAFLBSA-N 0 0 193.312 0.667 10 0 ACAERN Cc1nn(C)c(C)c1[C@@H]1CNC(=[NH2+])O1 83966392 573719788 /nfs/dbraw/zinc/71/97/88/573719788.db2.gz NJPASWRJCMHBFT-ZETCQYMHSA-N 0 0 194.238 0.423 10 0 ACAERN CCc1cc(N)cnn1 258104193 573719791 /nfs/dbraw/zinc/71/97/91/573719791.db2.gz YFUKXHZMEFXZQD-UHFFFAOYSA-N 0 0 123.159 0.621 10 0 ACAERN O[C@H]1CC[C@@H](n2ccnn2)C1 108282398 573719798 /nfs/dbraw/zinc/71/97/98/573719798.db2.gz KBVHXHYIBWOFPS-RQJHMYQMSA-N 0 0 153.185 0.364 10 0 ACAERN O=C1NC2(CC2)C[C@H]2C[C@@H]12 258512640 573719815 /nfs/dbraw/zinc/71/98/15/573719815.db2.gz LMXNXQNLFFMKMI-PHDIDXHHSA-N 0 0 137.182 0.675 10 0 ACAERN C[C@]1(O)SCCC[C@@H]1C(N)=O 238494758 573719862 /nfs/dbraw/zinc/71/98/62/573719862.db2.gz UMJYXILOJRBJRT-VDTYLAMSSA-N 0 0 175.253 0.323 10 0 ACAERN O=C1NC2(CCSCC2)CO1 83965954 573719865 /nfs/dbraw/zinc/71/98/65/573719865.db2.gz RQNNGYDIKLMMFV-UHFFFAOYSA-N 0 0 173.237 0.992 10 0 ACAERN COC(=O)CC[C@@H]1CCOC[C@@H]1O 257856854 573719882 /nfs/dbraw/zinc/71/98/82/573719882.db2.gz QCFIINNJDYKTOT-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@@H](CO)CS[C@@H]1COC[C@H]1O 687965303 573719891 /nfs/dbraw/zinc/71/98/91/573719891.db2.gz GEPOMAUOHRDQSC-XLPZGREQSA-N 0 0 192.280 0.108 10 0 ACAERN CNc1nc(N)n(-c2nccs2)n1 124950999 573719894 /nfs/dbraw/zinc/71/98/94/573719894.db2.gz HJLUFKIIRWNDQP-UHFFFAOYSA-N 0 0 196.239 0.348 10 0 ACAERN C[C@H]1CCC[C@@]12COC(N)=N2 83965125 573719915 /nfs/dbraw/zinc/71/99/15/573719915.db2.gz XFNATYRLMUPTPZ-POYBYMJQSA-N 0 0 154.213 0.890 10 0 ACAERN O=C([O-])c1cnc(C[C@H]2CC[NH2+]C2)o1 257855925 573719916 /nfs/dbraw/zinc/71/99/16/573719916.db2.gz PYMHEUKOANYBCF-ZCFIWIBFSA-N 0 0 196.206 0.525 10 0 ACAERN CC1(C)C[C@]2(CCO1)C[NH+]=C(N)O2 83966529 573719925 /nfs/dbraw/zinc/71/99/25/573719925.db2.gz DFMKYYIMABBIMZ-SECBINFHSA-N 0 0 184.239 0.659 10 0 ACAERN NC(=CC(=O)NCCC(F)F)NO 393555615 573719947 /nfs/dbraw/zinc/71/99/47/573719947.db2.gz NAHCJPDPGJZQNQ-UHFFFAOYSA-N 0 0 195.169 0.104 10 0 ACAERN CC[C@@H]1[C@H](CCO)[C@@]1(C)O 197538592 573719956 /nfs/dbraw/zinc/71/99/56/573719956.db2.gz XKDPSQRMMPAGLI-CSMHCCOUSA-N 0 0 144.214 0.776 10 0 ACAERN O=C1N[C@]2(CCCOCC2)CO1 83965283 573719962 /nfs/dbraw/zinc/71/99/62/573719962.db2.gz JSQBOHAHIGEUPC-QMMMGPOBSA-N 0 0 171.196 0.666 10 0 ACAERN CCON(C)C(=O)c1c[nH]c(C)n1 393555678 573719964 /nfs/dbraw/zinc/71/99/64/573719964.db2.gz QWVFHTSVPDBGCV-UHFFFAOYSA-N 0 0 183.211 0.742 10 0 ACAERN Nc1onc2c1CCC(=O)N2 108282374 573719972 /nfs/dbraw/zinc/71/99/72/573719972.db2.gz KARZYCVPZSZGPI-UHFFFAOYSA-N 0 0 153.141 0.142 10 0 ACAERN Cc1s[n-]c(=O)c1C[NH3+] 108281563 573719986 /nfs/dbraw/zinc/71/99/86/573719986.db2.gz QYTNPOCVPRDETG-UHFFFAOYSA-N 0 0 144.199 0.616 10 0 ACAERN C[C@]1(C2CC2)C[NH+]=C(N)O1 83966271 573720000 /nfs/dbraw/zinc/72/00/00/573720000.db2.gz UJKVXGDXGJFQHO-SSDOTTSWSA-N 0 0 140.186 0.500 10 0 ACAERN CCC[C@]1(C)C[NH+]=C(N)O1 83966351 573720011 /nfs/dbraw/zinc/72/00/11/573720011.db2.gz QALZMUAFUOCGOZ-SSDOTTSWSA-N 0 0 142.202 0.890 10 0 ACAERN CCC[C@@]1(C)C[NH+]=C(N)O1 83966354 573720021 /nfs/dbraw/zinc/72/00/21/573720021.db2.gz QALZMUAFUOCGOZ-ZETCQYMHSA-N 0 0 142.202 0.890 10 0 ACAERN Cc1cnc(=O)[nH]c1SN 238494472 573720046 /nfs/dbraw/zinc/72/00/46/573720046.db2.gz MCYYBVNWRXTSET-UHFFFAOYSA-N 0 0 157.198 0.044 10 0 ACAERN CCSC[C@]1(C)NC(=O)NC1=O 223312373 573720051 /nfs/dbraw/zinc/72/00/51/573720051.db2.gz NEELXQVSFGKCLZ-ZETCQYMHSA-N 0 0 188.252 0.338 10 0 ACAERN O=C([O-])c1cnc(C[C@@H]2CC[NH2+]C2)o1 257855924 573720056 /nfs/dbraw/zinc/72/00/56/573720056.db2.gz PYMHEUKOANYBCF-LURJTMIESA-N 0 0 196.206 0.525 10 0 ACAERN CC(C)[C@@H]1C[C@@]2(CCO1)C[NH+]=C(N)O2 83966433 573720084 /nfs/dbraw/zinc/72/00/84/573720084.db2.gz PPRFCZSHOKASJD-WPRPVWTQSA-N 0 0 198.266 0.905 10 0 ACAERN CN(N)C[C@H](CO)c1ccc(F)cc1 257857141 573720110 /nfs/dbraw/zinc/72/01/10/573720110.db2.gz NWAGTRYORJJWCH-SECBINFHSA-N 0 0 198.241 0.707 10 0 ACAERN O=C1CCNN1c1ccccc1CO 257856894 573720115 /nfs/dbraw/zinc/72/01/15/573720115.db2.gz QDHGIEGQMCPJJP-UHFFFAOYSA-N 0 0 192.218 0.420 10 0 ACAERN CC(=O)CCn1nccn1 108280898 573720134 /nfs/dbraw/zinc/72/01/34/573720134.db2.gz OEAIUFZFUWPFJB-UHFFFAOYSA-N 0 0 139.158 0.257 10 0 ACAERN Cc1cc(O)c(F)c([C@H]([NH3+])C(=O)[O-])c1 258105807 573720137 /nfs/dbraw/zinc/72/01/37/573720137.db2.gz KXMQGTWJTACAMV-QMMMGPOBSA-N 0 0 199.181 0.924 10 0 ACAERN CC(C)OCc1n[nH]cc1N 257855550 573720140 /nfs/dbraw/zinc/72/01/40/573720140.db2.gz AQUFWZMLAMBMFW-UHFFFAOYSA-N 0 0 155.201 0.917 10 0 ACAERN CCCC[C@H](NN)c1cnn(C)n1 393556076 573720144 /nfs/dbraw/zinc/72/01/44/573720144.db2.gz SCHSZONTKBDYLT-ZETCQYMHSA-N 0 0 183.259 0.510 10 0 ACAERN OCC1(c2ccccn2)COC1 258512518 573720170 /nfs/dbraw/zinc/72/01/70/573720170.db2.gz FLXOMHYRVUDDID-UHFFFAOYSA-N 0 0 165.192 0.342 10 0 ACAERN NC1=[NH+]C[C@H]([C@@H]2CCCOC2)O1 83966289 573720172 /nfs/dbraw/zinc/72/01/72/573720172.db2.gz DDRTXWHNZRWZGC-RNFRBKRXSA-N 0 0 170.212 0.127 10 0 ACAERN O[C@H]1CCC[C@H]1n1cnnc1 108282418 573720201 /nfs/dbraw/zinc/72/02/01/573720201.db2.gz QKOWKLCCBNGSLY-RQJHMYQMSA-N 0 0 153.185 0.364 10 0 ACAERN Oc1c[nH]c(C[C@H]2CCOC2)n1 236574870 573720203 /nfs/dbraw/zinc/72/02/03/573720203.db2.gz PTIXWCQPHZMAGH-ZCFIWIBFSA-N 0 0 168.196 0.694 10 0 ACAERN NC1=N[C@@H](C2CC2)CO1 83965086 573720207 /nfs/dbraw/zinc/72/02/07/573720207.db2.gz LSCDDAVGCPVANA-RXMQYKEDSA-N 0 0 126.159 0.110 10 0 ACAERN O=C1CCCc2cc(OCCO)cn21 258105748 573720212 /nfs/dbraw/zinc/72/02/12/573720212.db2.gz YHJICXBXUMAFBH-UHFFFAOYSA-N 0 0 195.218 0.836 10 0 ACAERN CC(=O)CCn1ccnn1 108280895 573720221 /nfs/dbraw/zinc/72/02/21/573720221.db2.gz IBXYJRBMKKSFNB-UHFFFAOYSA-N 0 0 139.158 0.257 10 0 ACAERN Nc1n[nH]c2c1CCC(=O)C2 108282081 573720227 /nfs/dbraw/zinc/72/02/27/573720227.db2.gz ILSYIPQDCZHMMI-UHFFFAOYSA-N 0 0 151.169 0.050 10 0 ACAERN C[C@]1(c2cnccn2)COC(=O)N1 83965596 573720281 /nfs/dbraw/zinc/72/02/81/573720281.db2.gz UFXNRSRLEFBFHI-MRVPVSSYSA-N 0 0 179.179 0.432 10 0 ACAERN CC[C@]1(COC)COC(=O)N1 83965289 573720287 /nfs/dbraw/zinc/72/02/87/573720287.db2.gz JSKKODCGTPADDH-ZETCQYMHSA-N 0 0 159.185 0.521 10 0 ACAERN COC(C)(C)C[C@@]1(C)C[NH+]=C(N)O1 83966583 573720295 /nfs/dbraw/zinc/72/02/95/573720295.db2.gz OTNANFZHODYKDN-VIFPVBQESA-N 0 0 186.255 0.905 10 0 ACAERN CC[C@@H]1C[C@]2(CCO1)C[NH+]=C(N)O2 83966430 573720309 /nfs/dbraw/zinc/72/03/09/573720309.db2.gz PSZHFGZLYUSUJI-VXNVDRBHSA-N 0 0 184.239 0.659 10 0 ACAERN O[C@H](c1ccncc1)c1cn[nH]c1 75870996 573720318 /nfs/dbraw/zinc/72/03/18/573720318.db2.gz UUCPPHMBIXWLNF-SECBINFHSA-N 0 0 175.191 0.886 10 0 ACAERN C/C(CO)=C(/C)C[C@@H]1CCC(=O)N1 238042122 573720331 /nfs/dbraw/zinc/72/03/31/573720331.db2.gz PTLQHJKDDLBPTC-FLOXNTQESA-N 0 0 183.251 0.984 10 0 ACAERN COC(=O)CC[C@H]1CCOC[C@@H]1O 257856856 573720411 /nfs/dbraw/zinc/72/04/11/573720411.db2.gz QCFIINNJDYKTOT-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN Cc1ncccc1C[C@@](C)([NH3+])C(=O)[O-] 238493756 573720429 /nfs/dbraw/zinc/72/04/29/573720429.db2.gz SRAAHOZNDAIVLA-SNVBAGLBSA-N 0 0 194.234 0.735 10 0 ACAERN Cc1ccc([S@](=O)NC(N)=O)cc1 238494725 573720436 /nfs/dbraw/zinc/72/04/36/573720436.db2.gz ACSOHNFETRZXNA-ZDUSSCGKSA-N 0 0 198.247 0.686 10 0 ACAERN CC(C)[C@]1(C)C[NH+]=C(N)O1 83966359 573720453 /nfs/dbraw/zinc/72/04/53/573720453.db2.gz BDQJCQFRGZLJKN-ZETCQYMHSA-N 0 0 142.202 0.746 10 0 ACAERN C[C@@H](O)[C@@H](C)S[C@@H]1COC[C@H]1O 687965288 573720495 /nfs/dbraw/zinc/72/04/95/573720495.db2.gz FYAGVZRNIADBRX-WCTZXXKLSA-N 0 0 192.280 0.249 10 0 ACAERN CCn1ccnc1C[C@@H]1COC[C@H]1O 687965447 573720530 /nfs/dbraw/zinc/72/05/30/573720530.db2.gz GQFNSGQSMGDLBH-RKDXNWHRSA-N 0 0 196.250 0.453 10 0 ACAERN CC[C@@]1(COC)COC(=O)N1 83965291 573720542 /nfs/dbraw/zinc/72/05/42/573720542.db2.gz JSKKODCGTPADDH-SSDOTTSWSA-N 0 0 159.185 0.521 10 0 ACAERN NN[C@@H](c1ccoc1)c1cnccn1 97502622 573720582 /nfs/dbraw/zinc/72/05/82/573720582.db2.gz DDZJKFQCOVHTRO-VIFPVBQESA-N 0 0 190.206 0.622 10 0 ACAERN O=C1CCc2cncnc2N1 108281881 573720611 /nfs/dbraw/zinc/72/06/11/573720611.db2.gz IEPKYYKIHJSXQJ-UHFFFAOYSA-N 0 0 149.153 0.361 10 0 ACAERN CCC1(C[C@@H]([NH3+])C(=O)[O-])COC1 258105765 573720629 /nfs/dbraw/zinc/72/06/29/573720629.db2.gz YHNUVMRHYDYOKI-ZCFIWIBFSA-N 0 0 173.212 0.215 10 0 ACAERN O[C@@H]1CCC[C@H]1n1nccn1 108282451 573720638 /nfs/dbraw/zinc/72/06/38/573720638.db2.gz ZXLLCTQSJZESPJ-RNFRBKRXSA-N 0 0 153.185 0.364 10 0 ACAERN Nc1onc2c1CC[C@@H](O)C2 108282612 573720645 /nfs/dbraw/zinc/72/06/45/573720645.db2.gz DKPFDAOLLUMOMU-SCSAIBSYSA-N 0 0 154.169 0.106 10 0 ACAERN CCCC[C@H]1C[NH+]=C(N)O1 83966535 573720757 /nfs/dbraw/zinc/72/07/57/573720757.db2.gz CXWAWIGIYGODIX-LURJTMIESA-N 0 0 142.202 0.890 10 0 ACAERN CC(=O)CNC(=O)Nc1ccncc1 258105698 573720664 /nfs/dbraw/zinc/72/06/64/573720664.db2.gz KOPDKQHDSKTWPY-UHFFFAOYSA-N 0 0 193.206 0.792 10 0 ACAERN O=c1[nH]cnc2c1CCC[NH2+]C2 258512614 573720671 /nfs/dbraw/zinc/72/06/71/573720671.db2.gz LLLPAGPPBUSMRP-UHFFFAOYSA-N 0 0 165.196 0.218 10 0 ACAERN CCC(=O)Cc1nnc[nH]1 108280851 573720676 /nfs/dbraw/zinc/72/06/76/573720676.db2.gz JRMGDQDKWBNGSL-UHFFFAOYSA-N 0 0 139.158 0.326 10 0 ACAERN CC(C)Cn1ncc(CO)c1N 258104971 573720721 /nfs/dbraw/zinc/72/07/21/573720721.db2.gz VHFFOGHWBKTNON-UHFFFAOYSA-N 0 0 169.228 0.614 10 0 ACAERN CC(C)[C@H]1C[NH+]=C(N)O1 83966542 573720689 /nfs/dbraw/zinc/72/06/89/573720689.db2.gz GCXXMICUINIJLU-RXMQYKEDSA-N 0 0 128.175 0.356 10 0 ACAERN C[C@@H]1CC(=O)C[C@H]1CO 197538485 573720696 /nfs/dbraw/zinc/72/06/96/573720696.db2.gz YHBJDVGHCSXKGD-RITPCOANSA-N 0 0 128.171 0.594 10 0 ACAERN [NH2+]=C1NC[C@H](c2cccnc2)O1 83966383 573720702 /nfs/dbraw/zinc/72/07/02/573720702.db2.gz BLALHTWQBVOJIZ-SSDOTTSWSA-N 0 0 163.180 0.468 10 0 ACAERN Nc1ncnc(CCC(F)(F)F)n1 86981128 573720704 /nfs/dbraw/zinc/72/07/04/573720704.db2.gz FGFPYDQTEMJKCO-UHFFFAOYSA-N 0 0 192.144 0.949 10 0 ACAERN C[P@]1(=O)CC=C[C@H](O)C1 238493568 573720705 /nfs/dbraw/zinc/72/07/05/573720705.db2.gz QHFULKFCICYDOY-RCOVLWMOSA-N 0 0 146.126 0.910 10 0 ACAERN NC1=[NH+]C[C@H]([C@H]2CCCOC2)O1 83966287 573721593 /nfs/dbraw/zinc/72/15/93/573721593.db2.gz DDRTXWHNZRWZGC-NKWVEPMBSA-N 0 0 170.212 0.127 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH+]1CCC1 108281407 573721602 /nfs/dbraw/zinc/72/16/02/573721602.db2.gz FSBQTZULFKXVMK-LURJTMIESA-N 0 0 143.186 0.555 10 0 ACAERN Cc1ccc2n1CC(=O)NCC2 238495722 573721762 /nfs/dbraw/zinc/72/17/62/573721762.db2.gz CBPBFNFQXDIYQC-UHFFFAOYSA-N 0 0 164.208 0.469 10 0 ACAERN CCn1nc2c(c1C=O)CN(C)CC2 257856830 573721518 /nfs/dbraw/zinc/72/15/18/573721518.db2.gz QBLVPPFTJKAUIS-UHFFFAOYSA-N 0 0 193.250 0.703 10 0 ACAERN c1cncc([C@@H]2NNCO2)c1 238043646 573721519 /nfs/dbraw/zinc/72/15/19/573721519.db2.gz UNEVQRFEQRVQRE-SSDOTTSWSA-N 0 0 151.169 0.162 10 0 ACAERN CC(C)[C@@H]1C[C@]2(CCO1)C[NH+]=C(N)O2 83966437 573721520 /nfs/dbraw/zinc/72/15/20/573721520.db2.gz PPRFCZSHOKASJD-WCBMZHEXSA-N 0 0 198.266 0.905 10 0 ACAERN O=C(NCc1ccoc1)OCCO 130886397 573721577 /nfs/dbraw/zinc/72/15/77/573721577.db2.gz DNCTZLLBQCVSAW-UHFFFAOYSA-N 0 0 185.179 0.498 10 0 ACAERN CNOC[C@@H]1CCOC1 257856227 573721578 /nfs/dbraw/zinc/72/15/78/573721578.db2.gz UDVGLPTYYMAFEC-ZCFIWIBFSA-N 0 0 131.175 0.174 10 0 ACAERN CC(C)Cc1cc(N)c(=O)n(C)n1 258104225 573721548 /nfs/dbraw/zinc/72/15/48/573721548.db2.gz YGHWYZIZDDZRGN-UHFFFAOYSA-N 0 0 181.239 0.561 10 0 ACAERN Nc1scnc1CN1CCOCC1 257855542 573721550 /nfs/dbraw/zinc/72/15/50/573721550.db2.gz AQKBGVOQNIZHCS-UHFFFAOYSA-N 0 0 199.279 0.558 10 0 ACAERN C[C@@H]1CNc2n[nH]c(N)c2C1 108282228 573721570 /nfs/dbraw/zinc/72/15/70/573721570.db2.gz GQXJPENMWVQJCA-BYPYZUCNSA-N 0 0 152.201 0.596 10 0 ACAERN C/C(=C\COC=O)CO 238043896 573721638 /nfs/dbraw/zinc/72/16/38/573721638.db2.gz WGSPMNPDLBQBSC-QHHAFSJGSA-N 0 0 130.143 0.098 10 0 ACAERN COC(C)(C)C[C@]1(C)C[NH+]=C(N)O1 83966586 573721640 /nfs/dbraw/zinc/72/16/40/573721640.db2.gz OTNANFZHODYKDN-SECBINFHSA-N 0 0 186.255 0.905 10 0 ACAERN Cc1cc([C@H](F)CO)no1 108281580 573721644 /nfs/dbraw/zinc/72/16/44/573721644.db2.gz NWMUVEQBZUURMX-RXMQYKEDSA-N 0 0 145.133 0.986 10 0 ACAERN C[NH+](C)CC[C@@H](F)C(=O)[O-] 108281903 573721651 /nfs/dbraw/zinc/72/16/51/573721651.db2.gz HAAGXTTXFMBXDE-RXMQYKEDSA-N 0 0 149.165 0.361 10 0 ACAERN CC1(C)C[C@@]2(CCO1)C[NH+]=C(N)O2 83966526 573721658 /nfs/dbraw/zinc/72/16/58/573721658.db2.gz DFMKYYIMABBIMZ-VIFPVBQESA-N 0 0 184.239 0.659 10 0 ACAERN Cc1nnc(-c2cnn(C)c2N)n1C 42013759 573721665 /nfs/dbraw/zinc/72/16/65/573721665.db2.gz LEXHBQOEYXSFJZ-UHFFFAOYSA-N 0 0 192.226 0.106 10 0 ACAERN CC(C)OCc1ncc(N)n1C 257855336 573721666 /nfs/dbraw/zinc/72/16/66/573721666.db2.gz DADAEWDPEINDCN-UHFFFAOYSA-N 0 0 169.228 0.927 10 0 ACAERN O=C([O-])c1cnoc1[C@H]1CCC[NH2+]C1 257855926 573721679 /nfs/dbraw/zinc/72/16/79/573721679.db2.gz PYNQDBJLWIXEDQ-LURJTMIESA-N 0 0 196.206 0.840 10 0 ACAERN C[C@@]1(c2cnccn2)COC(=O)N1 83965598 573721688 /nfs/dbraw/zinc/72/16/88/573721688.db2.gz UFXNRSRLEFBFHI-QMMMGPOBSA-N 0 0 179.179 0.432 10 0 ACAERN C[C@@]1(O)CC(=O)c2cccnc21 238495301 573721692 /nfs/dbraw/zinc/72/16/92/573721692.db2.gz DZWNGPWMTGRFQH-SECBINFHSA-N 0 0 163.176 0.876 10 0 ACAERN C/C(CO)=C1/CCOC1=O 238043065 573721714 /nfs/dbraw/zinc/72/17/14/573721714.db2.gz CEGLDAUUTSASCQ-AATRIKPKSA-N 0 0 142.154 0.242 10 0 ACAERN Cc1c(Cl)cnn1C[C@@H](O)CO 122312991 573721733 /nfs/dbraw/zinc/72/17/33/573721733.db2.gz XJAUXCHICBXFQE-ZCFIWIBFSA-N 0 0 190.630 0.198 10 0 ACAERN C[C@H]1NC[C@@H]2CCCCN2C1=O 238495627 573721738 /nfs/dbraw/zinc/72/17/38/573721738.db2.gz CCIUXWINBGKCRX-SFYZADRCSA-N 0 0 168.240 0.359 10 0 ACAERN O=C1C[C@H]2SCCCN2C(=O)N1 142931747 573721765 /nfs/dbraw/zinc/72/17/65/573721765.db2.gz YWYZNOJNNHZXGW-ZCFIWIBFSA-N 0 0 186.236 0.391 10 0 ACAERN CC[C@@H]1C[C@@]2(CCO1)C[NH+]=C(N)O2 83966426 573721769 /nfs/dbraw/zinc/72/17/69/573721769.db2.gz PSZHFGZLYUSUJI-APPZFPTMSA-N 0 0 184.239 0.659 10 0 ACAERN O[C@H](c1ccncc1)c1nccn1O 75871203 573721773 /nfs/dbraw/zinc/72/17/73/573721773.db2.gz CXNHPSSTKLXTKZ-MRVPVSSYSA-N 0 0 191.190 0.597 10 0 ACAERN O=C1N[C@]2(CCCOC2)CO1 83965459 573721789 /nfs/dbraw/zinc/72/17/89/573721789.db2.gz HFWQQQDDYQUANG-ZETCQYMHSA-N 0 0 157.169 0.275 10 0 ACAERN C[C@H]1OC=CC[C@H]1OC(N)=O 238495213 573721833 /nfs/dbraw/zinc/72/18/33/573721833.db2.gz DTENFNQIKUWAKS-PHDIDXHHSA-N 0 0 157.169 0.773 10 0 ACAERN C[C@@H]1CCC[C@]12COC(N)=N2 83965127 573721840 /nfs/dbraw/zinc/72/18/40/573721840.db2.gz XFNATYRLMUPTPZ-SVRRBLITSA-N 0 0 154.213 0.890 10 0 ACAERN CC[N@@H+]1CCCOC[C@H]1CC(=O)[O-] 258105728 573721850 /nfs/dbraw/zinc/72/18/50/573721850.db2.gz YHFWUXOQFYNTJK-MRVPVSSYSA-N 0 0 187.239 0.572 10 0 ACAERN CC(C)C[C@@H]1C[NH+]=C(N)O1 83966278 573721854 /nfs/dbraw/zinc/72/18/54/573721854.db2.gz HWQBCRBKQOGYHQ-ZCFIWIBFSA-N 0 0 142.202 0.746 10 0 ACAERN CC[C@@H]1C(=O)NC(=O)C[C@@H]1C 142917769 573721867 /nfs/dbraw/zinc/72/18/67/573721867.db2.gz WLEBLSWSESNAJQ-WDSKDSINSA-N 0 0 155.197 0.695 10 0 ACAERN O=C([O-])c1cnoc1[C@@H]1CCC[NH2+]C1 257855927 573721868 /nfs/dbraw/zinc/72/18/68/573721868.db2.gz PYNQDBJLWIXEDQ-ZCFIWIBFSA-N 0 0 196.206 0.840 10 0 ACAERN CCSCCn1ncnc1CO 130898622 573721871 /nfs/dbraw/zinc/72/18/71/573721871.db2.gz WVZLVNWYWFPPMV-UHFFFAOYSA-N 0 0 187.268 0.524 10 0 ACAERN CC(C)N1CC(n2nccc2C=O)C1 257856815 573721880 /nfs/dbraw/zinc/72/18/80/573721880.db2.gz QBFDIFIZCVDRIY-UHFFFAOYSA-N 0 0 193.250 0.961 10 0 ACAERN CC/C=C/[C@H](O)CO 142972305 573721883 /nfs/dbraw/zinc/72/18/83/573721883.db2.gz KKFKBPZNSHCRST-YUDCMIJISA-N 0 0 116.160 0.306 10 0 ACAERN O=C1NC2(CC2)C[C@@H]2C[C@H]12 258512645 573721891 /nfs/dbraw/zinc/72/18/91/573721891.db2.gz LMXNXQNLFFMKMI-WDSKDSINSA-N 0 0 137.182 0.675 10 0 ACAERN NC1=[NH+]CC2(CCC2)O1 83966486 573721900 /nfs/dbraw/zinc/72/19/00/573721900.db2.gz DUDKXSSMLCNFKV-UHFFFAOYSA-N 0 0 126.159 0.254 10 0 ACAERN CSCCCn1ncnc1C[NH3+] 130883421 573721904 /nfs/dbraw/zinc/72/19/04/573721904.db2.gz RTRFEDGQDMSFBB-UHFFFAOYSA-N 0 0 186.284 0.490 10 0 ACAERN O=C1C[C@@H]2SCCCN2C(=O)N1 142931943 573721909 /nfs/dbraw/zinc/72/19/09/573721909.db2.gz YWYZNOJNNHZXGW-LURJTMIESA-N 0 0 186.236 0.391 10 0 ACAERN Cc1ncccc1[C@H]1COCC(=O)N1 238496249 573721915 /nfs/dbraw/zinc/72/19/15/573721915.db2.gz FLDHIQQIWCAJEE-SECBINFHSA-N 0 0 192.218 0.578 10 0 ACAERN COC[C@@]1(C)COC(=O)N1 83965150 573721916 /nfs/dbraw/zinc/72/19/16/573721916.db2.gz RTUUPSSFWVQQNF-LURJTMIESA-N 0 0 145.158 0.131 10 0 ACAERN COC(=O)N[C@H](C)Cc1c[nH]cn1 238319642 573721924 /nfs/dbraw/zinc/72/19/24/573721924.db2.gz QMABUYZEIBIPOL-ZCFIWIBFSA-N 0 0 183.211 0.697 10 0 ACAERN [NH2+]=C1NCC2(Cc3ccccc3C2)O1 83966404 573721951 /nfs/dbraw/zinc/72/19/51/573721951.db2.gz NFAPUDPKNFDEAR-UHFFFAOYSA-N 0 0 188.230 0.869 10 0 ACAERN C[C@H]1OCCC12CC(=O)NC(=O)C2 124960198 573721966 /nfs/dbraw/zinc/72/19/66/573721966.db2.gz BFLRAFTUFDVTLL-ZCFIWIBFSA-N 0 0 183.207 0.218 10 0 ACAERN C/C(=C\CN1CCOCC1)CO 238043843 573721976 /nfs/dbraw/zinc/72/19/76/573721976.db2.gz LVJXOQMYFNZBBV-XNWCZRBMSA-N 0 0 171.240 0.257 10 0 ACAERN C[C@H]1OC=CC[C@@H]1OC(N)=O 238495170 573721988 /nfs/dbraw/zinc/72/19/88/573721988.db2.gz DTENFNQIKUWAKS-RITPCOANSA-N 0 0 157.169 0.773 10 0 ACAERN COCC1(Cn2cc(N)nn2)CCC1 381628767 573721993 /nfs/dbraw/zinc/72/19/93/573721993.db2.gz LBZGZGAOIJBDKZ-UHFFFAOYSA-N 0 0 196.254 0.677 10 0 ACAERN Nc1ccc([C@@H]2NC=CCN2)cc1N 142905617 573721999 /nfs/dbraw/zinc/72/19/99/573721999.db2.gz BVMJUFXKJJPTRF-SNVBAGLBSA-N 0 0 190.250 0.556 10 0 ACAERN C/C(=C/c1cnccn1)CO 238042931 573722002 /nfs/dbraw/zinc/72/20/02/573722002.db2.gz STIMNRDBUJYNNO-DAXSKMNVSA-N 0 0 150.181 0.872 10 0 ACAERN [NH3+][C@@H](/C=C/C(=O)[O-])C1CCOCC1 259563061 573722008 /nfs/dbraw/zinc/72/20/08/573722008.db2.gz VDDSFHAZZZEEJI-CMLYIYFCSA-N 0 0 185.223 0.381 10 0 ACAERN CC(=O)c1nc(N)c2c(n1)COCC2 257856916 573722014 /nfs/dbraw/zinc/72/20/14/573722014.db2.gz QECBAWJDQMXIFY-UHFFFAOYSA-N 0 0 193.206 0.334 10 0 ACAERN C[C@@H](O)CN1C(=O)CS[C@@H]1C 142908182 573723229 /nfs/dbraw/zinc/72/32/29/573723229.db2.gz WPXOOXWSEWIWCU-PHDIDXHHSA-N 0 0 175.253 0.289 10 0 ACAERN OC[C@@H](O)C[C@@H]1CCCCO1 142945038 573722040 /nfs/dbraw/zinc/72/20/40/573722040.db2.gz FSYXQXXPXYIIAQ-YUMQZZPRSA-N 0 0 160.213 0.299 10 0 ACAERN CC(C)=Cc1nnc([C@@H](N)[C@H](C)O)o1 238495502 573722048 /nfs/dbraw/zinc/72/20/48/573722048.db2.gz YYKFOWQMPFVMFH-XPUUQOCRSA-N 0 0 197.238 0.873 10 0 ACAERN CSc1ncc(N)n1C 258103952 573722066 /nfs/dbraw/zinc/72/20/66/573722066.db2.gz IQIUJMGWEQTNMA-UHFFFAOYSA-N 0 0 143.215 0.724 10 0 ACAERN CC(C)(C)c1[nH][nH]c(=O)c1CO 257855658 573722077 /nfs/dbraw/zinc/72/20/77/573722077.db2.gz 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/nfs/dbraw/zinc/72/30/89/573723089.db2.gz SILJFKXMSMXBIH-QMMMGPOBSA-N 0 0 189.280 0.366 10 0 ACAERN C=CC1=CC[C@H]2C(=O)NC(=O)[C@H]2C1 238043522 573723115 /nfs/dbraw/zinc/72/31/15/573723115.db2.gz INFCNZSCJWFEIU-SFYZADRCSA-N 0 0 177.203 0.781 10 0 ACAERN O=c1[nH]cnc2c1C[NH2+]CCC2 258512624 573723130 /nfs/dbraw/zinc/72/31/30/573723130.db2.gz LMMQSQUXCUORCW-UHFFFAOYSA-N 0 0 165.196 0.218 10 0 ACAERN COC(CO)(OC)c1ccco1 142988219 573723140 /nfs/dbraw/zinc/72/31/40/573723140.db2.gz KMILMYVLZDSOHD-UHFFFAOYSA-N 0 0 172.180 0.718 10 0 ACAERN CC1=C(C(=O)[O-])C[N@H+](C)CC1 142952346 573723156 /nfs/dbraw/zinc/72/31/56/573723156.db2.gz WJXDUXLUOJGLDV-UHFFFAOYSA-N 0 0 155.197 0.723 10 0 ACAERN COCOCC(C)=O 143023432 573723260 /nfs/dbraw/zinc/72/32/60/573723260.db2.gz BCOAOCSNNMLOKV-UHFFFAOYSA-N 0 0 118.132 0.196 10 0 ACAERN c1cncc([C@H]2NNCO2)c1 238043674 573723336 /nfs/dbraw/zinc/72/33/36/573723336.db2.gz UNEVQRFEQRVQRE-ZETCQYMHSA-N 0 0 151.169 0.162 10 0 ACAERN Cc1nnc(-c2c[nH]nc2N)n1C 42013847 573723298 /nfs/dbraw/zinc/72/32/98/573723298.db2.gz KIOUCUZBPVRSJS-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN COC(OC)c1cnoc1N 108284259 573723303 /nfs/dbraw/zinc/72/33/03/573723303.db2.gz NCJDMVQMAYMKDN-UHFFFAOYSA-N 0 0 158.157 0.548 10 0 ACAERN C[C@@]1(C[C@H](O)CO)CCCCC1=O 238495853 573723305 /nfs/dbraw/zinc/72/33/05/573723305.db2.gz HGILCVQACDZGMK-WPRPVWTQSA-N 0 0 186.251 0.879 10 0 ACAERN Cc1nc(N)ncc1[C@H](C)O 258512668 573723306 /nfs/dbraw/zinc/72/33/06/573723306.db2.gz LNISWYBHGIXHLR-YFKPBYRVSA-N 0 0 153.185 0.421 10 0 ACAERN NOCCc1ccc(C(N)=O)cc1 258105686 573723353 /nfs/dbraw/zinc/72/33/53/573723353.db2.gz YGXFROSAQPHQNK-UHFFFAOYSA-N 0 0 180.207 0.218 10 0 ACAERN CN1Cc2c(C=O)nn(C3CC3)c2C1 257857807 573724690 /nfs/dbraw/zinc/72/46/90/573724690.db2.gz QIJDIMGVMWPSJW-UHFFFAOYSA-N 0 0 191.234 0.976 10 0 ACAERN Cn1ncnc1CC(C)(C)O 83972673 573724476 /nfs/dbraw/zinc/72/44/76/573724476.db2.gz MMKQPKHFIGKQHA-UHFFFAOYSA-N 0 0 155.201 0.129 10 0 ACAERN CC(C)n1c(=O)[nH]c2ncncc21 143047416 573727108 /nfs/dbraw/zinc/72/71/08/573727108.db2.gz CJUBWRDPYCSSKB-UHFFFAOYSA-N 0 0 178.195 0.701 10 0 ACAERN O=C(CCCO)NCc1ccoc1 130885700 573724234 /nfs/dbraw/zinc/72/42/34/573724234.db2.gz QJIOMGZOWWGWTF-UHFFFAOYSA-N 0 0 183.207 0.668 10 0 ACAERN O=C1NC[C@H]([C@H]2CCCOC2)O1 83967576 573724257 /nfs/dbraw/zinc/72/42/57/573724257.db2.gz MIPXFTWTVIDIMK-NKWVEPMBSA-N 0 0 171.196 0.521 10 0 ACAERN Cn1cc([C@@H]2CNC(=O)O2)cn1 83967534 573724265 /nfs/dbraw/zinc/72/42/65/573724265.db2.gz OBQVVJPGPIHRAA-LURJTMIESA-N 0 0 167.168 0.201 10 0 ACAERN Cn1ncnc1CC1(O)CCCC1 83972662 573724279 /nfs/dbraw/zinc/72/42/79/573724279.db2.gz FAPZJNUDCZRLSH-UHFFFAOYSA-N 0 0 181.239 0.663 10 0 ACAERN CC(=O)N1CCNc2ncncc21 238047248 573724281 /nfs/dbraw/zinc/72/42/81/573724281.db2.gz SBSDEHRHEOZZKB-UHFFFAOYSA-N 0 0 178.195 0.255 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])C1=CCCO1 108283897 573724287 /nfs/dbraw/zinc/72/42/87/573724287.db2.gz YPIAAAZYWHXKPW-RXMQYKEDSA-N 0 0 157.169 0.093 10 0 ACAERN CC(C)[C@@](C)(O)Cc1ncnn1C 83972681 573724290 /nfs/dbraw/zinc/72/42/90/573724290.db2.gz GJWVVVZUCKOHRB-VIFPVBQESA-N 0 0 183.255 0.765 10 0 ACAERN CO[C@@H]1NC(=O)c2ccccc2[C@@H]1O 142921165 573724293 /nfs/dbraw/zinc/72/42/93/573724293.db2.gz TWBWRSUCCPEASI-WPRPVWTQSA-N 0 0 193.202 0.436 10 0 ACAERN COC[C@]1(C)CNC(=O)O1 83967383 573724354 /nfs/dbraw/zinc/72/43/54/573724354.db2.gz PWSBRIJEQSXCBK-LURJTMIESA-N 0 0 145.158 0.131 10 0 ACAERN O=c1cc2n(c(=O)[nH]1)CCCS2 142964279 573724367 /nfs/dbraw/zinc/72/43/67/573724367.db2.gz KRUKJJGZYFYBBF-UHFFFAOYSA-N 0 0 184.220 0.032 10 0 ACAERN COc1ccc2c(n1)COCC(=O)N2 143019695 573724385 /nfs/dbraw/zinc/72/43/85/573724385.db2.gz USKHWWRDWAWLRP-UHFFFAOYSA-N 0 0 194.190 0.559 10 0 ACAERN Cn1ncnc1C[C@](C)(O)C1CC1 83972685 573724424 /nfs/dbraw/zinc/72/44/24/573724424.db2.gz HLIMMBZWHDINFS-VIFPVBQESA-N 0 0 181.239 0.519 10 0 ACAERN Cc1nn(C)c(C)c1[C@H]1CNC(=O)O1 83967232 573724431 /nfs/dbraw/zinc/72/44/31/573724431.db2.gz QEVWQWOLAINOJC-SSDOTTSWSA-N 0 0 195.222 0.818 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1[C@@H]1CCC[NH2+]1 259173510 573724443 /nfs/dbraw/zinc/72/44/43/573724443.db2.gz HZULAPGEJSVFGM-XVMARJQXSA-N 0 0 155.197 0.459 10 0 ACAERN CO[C@@H]1NC(=O)c2ccccc2C1=O 142920306 573724444 /nfs/dbraw/zinc/72/44/44/573724444.db2.gz YRHIMVQMBNDKOW-JTQLQIEISA-N 0 0 191.186 0.585 10 0 ACAERN O=Cc1cnc(Br)nn1 257857778 573724456 /nfs/dbraw/zinc/72/44/56/573724456.db2.gz QHZVMHWFRXDSPG-UHFFFAOYSA-N 0 0 187.984 0.447 10 0 ACAERN c1nc2c3c(cnc2[nH]1)CCN3 238046915 573724463 /nfs/dbraw/zinc/72/44/63/573724463.db2.gz KYHNXTRLOZCAHS-UHFFFAOYSA-N 0 0 160.180 0.926 10 0 ACAERN CC(C)(C)OC(=O)NC[C@H]([NH3+])CF 257858401 573724493 /nfs/dbraw/zinc/72/44/93/573724493.db2.gz QJUKVBJDFMWSLS-ZCFIWIBFSA-N 0 0 192.234 0.808 10 0 ACAERN COCCCCNN1CCOCC1 130880099 573724519 /nfs/dbraw/zinc/72/45/19/573724519.db2.gz QDSWNYLMRHKINB-UHFFFAOYSA-N 0 0 188.271 0.250 10 0 ACAERN C[C@H]1NC[C@@H](c2ccccc2)NC1=O 238495575 573724548 /nfs/dbraw/zinc/72/45/48/573724548.db2.gz VOJWPVHOWODVOI-SCZZXKLOSA-N 0 0 190.246 0.836 10 0 ACAERN CN[C@H](C(C)=O)c1cccnc1 259563161 573724558 /nfs/dbraw/zinc/72/45/58/573724558.db2.gz WHVMXTAVBNADFK-SECBINFHSA-N 0 0 164.208 0.931 10 0 ACAERN CC[C@H](CN(C)N)OC 257858260 573724578 /nfs/dbraw/zinc/72/45/78/573724578.db2.gz UMRXPOAACIBUGW-ZCFIWIBFSA-N 0 0 132.207 0.217 10 0 ACAERN COc1cccc(C2(CO)COC2)c1 258512543 573724579 /nfs/dbraw/zinc/72/45/79/573724579.db2.gz FNCXYCMQCZLGDI-UHFFFAOYSA-N 0 0 194.230 0.956 10 0 ACAERN CC(C)OC[C@H](O)c1nccn1C 122336672 573724631 /nfs/dbraw/zinc/72/46/31/573724631.db2.gz NOAUBVGDOPVZDN-QMMMGPOBSA-N 0 0 184.239 0.879 10 0 ACAERN C[S@@](=O)CCCCCCO 238495562 573724647 /nfs/dbraw/zinc/72/46/47/573724647.db2.gz MEMZAORCLULBHU-SNVBAGLBSA-N 0 0 164.270 0.918 10 0 ACAERN Nc1ccnn1-c1nccs1 124961792 573724655 /nfs/dbraw/zinc/72/46/55/573724655.db2.gz LIFBZVITZVKHFS-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN O=C(NC1CCC1)C1(CO)CC1 258891857 573724666 /nfs/dbraw/zinc/72/46/66/573724666.db2.gz HSGYCPAWGLUOOT-UHFFFAOYSA-N 0 0 169.224 0.428 10 0 ACAERN Cc1ncccc1[C@H](O)CCO 238495719 573724674 /nfs/dbraw/zinc/72/46/74/573724674.db2.gz IMPTXJWVCIHZHJ-SECBINFHSA-N 0 0 167.208 0.806 10 0 ACAERN C[C@@]12CC[C@H]3C(=O)[C@@H]1[C@@H]2[C@@]3(C)O 238496335 573724682 /nfs/dbraw/zinc/72/46/82/573724682.db2.gz ZEMCTSRCSPUSPA-STCDKJGWSA-N 0 0 166.220 0.982 10 0 ACAERN CC(C)c1cnc2nnc(CO)n2c1 257857649 573724818 /nfs/dbraw/zinc/72/48/18/573724818.db2.gz QFUZKKMTFVKELT-UHFFFAOYSA-N 0 0 192.222 0.740 10 0 ACAERN O=C1CC[C@@H](C(=O)NCCCF)O1 308426097 573724805 /nfs/dbraw/zinc/72/48/05/573724805.db2.gz WTFVWUZYAZAVEV-LURJTMIESA-N 0 0 189.186 0.168 10 0 ACAERN CC[C@@]1(C)NC(=O)N=C1N 86994327 573726737 /nfs/dbraw/zinc/72/67/37/573726737.db2.gz ZEXFBTZDUUDWFV-ZCFIWIBFSA-N 0 0 141.174 0.445 10 0 ACAERN Cc1cc(C)c([C@@H]2CC(=O)NC2=O)[nH]1 238485894 573726743 /nfs/dbraw/zinc/72/67/43/573726743.db2.gz LDVUKGGYFNUFML-ZETCQYMHSA-N 0 0 192.218 0.762 10 0 ACAERN O[C@@H]1CCC[C@@H](n2ccnn2)C1 108286560 573727369 /nfs/dbraw/zinc/72/73/69/573727369.db2.gz MJIFHNZHKMZCCI-HTQZYQBOSA-N 0 0 167.212 0.754 10 0 ACAERN Cn1nc2c(c1N)CCC(=O)C2 108285493 573727637 /nfs/dbraw/zinc/72/76/37/573727637.db2.gz VMZKYWGEJCFJCM-UHFFFAOYSA-N 0 0 165.196 0.060 10 0 ACAERN O=C1NCCN=C1c1cccs1 143017503 573725615 /nfs/dbraw/zinc/72/56/15/573725615.db2.gz UXJHQIUBXZCLNA-ZETCQYMHSA-N 0 0 180.232 0.990 10 0 ACAERN O=C1NC[C@@]2(CCCOC2)O1 83967580 573725619 /nfs/dbraw/zinc/72/56/19/573725619.db2.gz NSBRYJKDCRISGB-SSDOTTSWSA-N 0 0 157.169 0.275 10 0 ACAERN O=S1(=O)CC=NC1=S 257857411 573727640 /nfs/dbraw/zinc/72/76/40/573727640.db2.gz DKPVRHLLYLPCGS-UHFFFAOYSA-N 0 0 149.196 0.172 10 0 ACAERN Cc1nccc(-c2noc(N)n2)n1 124965438 573725638 /nfs/dbraw/zinc/72/56/38/573725638.db2.gz DMMYSKYUJKBTPG-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CC[C@@H]1C(=O)NC(=O)C[C@H]1C 142918180 573725653 /nfs/dbraw/zinc/72/56/53/573725653.db2.gz WLEBLSWSESNAJQ-RITPCOANSA-N 0 0 155.197 0.695 10 0 ACAERN Cn1ncnc1C[C@H](O)c1ccco1 83972773 573725654 /nfs/dbraw/zinc/72/56/54/573725654.db2.gz QLVQBEULZHHUOT-ZETCQYMHSA-N 0 0 193.206 0.684 10 0 ACAERN CC(=O)N1CCc2nc(N)oc2CC1 238058804 573725657 /nfs/dbraw/zinc/72/56/57/573725657.db2.gz OGGUDUXIJUXICC-UHFFFAOYSA-N 0 0 195.222 0.204 10 0 ACAERN CC(=O)N[C@@H]1NC(=O)c2ccccc21 143005005 573725661 /nfs/dbraw/zinc/72/56/61/573725661.db2.gz MOUHITIGVLKXBL-SECBINFHSA-N 0 0 190.202 0.565 10 0 ACAERN CC(=O)N[C@@H]1[C@@H](C)OC=C[C@@]1(C)O 238495405 573725675 /nfs/dbraw/zinc/72/56/75/573725675.db2.gz JBONADBCRVYNGI-FTLITQJKSA-N 0 0 185.223 0.175 10 0 ACAERN CC[C@@H]1[NH2+]C[C@H]1C(=O)[O-] 257858309 573725703 /nfs/dbraw/zinc/72/57/03/573725703.db2.gz URJNYAPLEDHQIN-UHNVWZDZSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@@]12C[C@@H](CO1)[C@@H](CO)C[C@@H]2O 142926863 573725759 /nfs/dbraw/zinc/72/57/59/573725759.db2.gz HWOSDOLUHKIWQI-XGEHTFHBSA-N 0 0 172.224 0.155 10 0 ACAERN COC1=NN(C)C(=O)C1OC 108284268 573725770 /nfs/dbraw/zinc/72/57/70/573725770.db2.gz PAPZLSNEELNJBA-UHFFFAOYSA-N 0 0 158.157 0.143 10 0 ACAERN NC(=O)[C@@H]1CCC[C@H]1F 257857227 573725794 /nfs/dbraw/zinc/72/57/94/573725794.db2.gz UHHUHVQIBAMYJQ-RFZPGFLSSA-N 0 0 131.150 0.610 10 0 ACAERN O=C1NCC2(CCSCC2)O1 83967584 573725798 /nfs/dbraw/zinc/72/57/98/573725798.db2.gz PASAEUSOVIJDCV-UHFFFAOYSA-N 0 0 173.237 0.992 10 0 ACAERN C[N@@H+]1CC[C@@H](Cc2noc(CN)n2)C1 258108212 573725799 /nfs/dbraw/zinc/72/57/99/573725799.db2.gz SLWPGXHYOYYJGO-ZETCQYMHSA-N 0 0 196.254 0.023 10 0 ACAERN CN1CC(=O)Nc2cscc2C1=O 143017420 573725815 /nfs/dbraw/zinc/72/58/15/573725815.db2.gz VVPPUEDQOCSLSJ-UHFFFAOYSA-N 0 0 196.231 0.772 10 0 ACAERN CCO[C@H](C)[C@H](CC)NN 97535884 573725824 /nfs/dbraw/zinc/72/58/24/573725824.db2.gz KDPKJKWZZMKCOD-RQJHMYQMSA-N 0 0 146.234 0.653 10 0 ACAERN NOCCc1ccccc1[C@@H](O)CO 258108654 573725830 /nfs/dbraw/zinc/72/58/30/573725830.db2.gz PKDYYPAVZQLQPP-JTQLQIEISA-N 0 0 197.234 0.145 10 0 ACAERN CCCN(C)Cc1nnsc1N 50813167 573725871 /nfs/dbraw/zinc/72/58/71/573725871.db2.gz GGYHTXMMRQERQY-UHFFFAOYSA-N 0 0 186.284 0.962 10 0 ACAERN O=C1CCC2(C[C@@H]1CO)OCCO2 143014990 573725888 /nfs/dbraw/zinc/72/58/88/573725888.db2.gz ZGCCFZTVOBTHTB-SSDOTTSWSA-N 0 0 186.207 0.091 10 0 ACAERN CCOC1=NC=C(C)S1(=O)=O 257851476 573725899 /nfs/dbraw/zinc/72/58/99/573725899.db2.gz BTJWXQCINTUTCC-UHFFFAOYSA-N 0 0 175.209 0.669 10 0 ACAERN CC(=O)CC(C)(C)n1ncnn1 143021759 573725932 /nfs/dbraw/zinc/72/59/32/573725932.db2.gz LQNPHIHVSHANSI-UHFFFAOYSA-N 0 0 168.200 0.387 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])C1=CCCO1 108283900 573725954 /nfs/dbraw/zinc/72/59/54/573725954.db2.gz YPIAAAZYWHXKPW-YFKPBYRVSA-N 0 0 157.169 0.093 10 0 ACAERN C/C=C/[C@H](O)[C@@H](C)CCO 238057113 573725961 /nfs/dbraw/zinc/72/59/61/573725961.db2.gz WOFMYXVCRHEEHW-HENSLRDNSA-N 0 0 144.214 0.942 10 0 ACAERN CC[C@@H](O)[C@@H]1CSCCO1 86986359 573725983 /nfs/dbraw/zinc/72/59/83/573725983.db2.gz SICSPVGFBDCGBZ-RQJHMYQMSA-N 0 0 162.254 0.889 10 0 ACAERN Nc1cnc([C@H]2CSCCO2)nc1 86987920 573725996 /nfs/dbraw/zinc/72/59/96/573725996.db2.gz CVOPSUOOTRROJE-SSDOTTSWSA-N 0 0 197.263 0.863 10 0 ACAERN Nc1cc[nH+]cc1CN1CCCC1=O 257858416 573726001 /nfs/dbraw/zinc/72/60/01/573726001.db2.gz QJYMAOOJBAHZDO-UHFFFAOYSA-N 0 0 191.234 0.786 10 0 ACAERN NOC[C@H](CO)C1CCC1 258418612 573726030 /nfs/dbraw/zinc/72/60/30/573726030.db2.gz BTXBJCISLKXZPF-ZETCQYMHSA-N 0 0 145.202 0.285 10 0 ACAERN OC[C@H](O)c1ccc(CNO)cc1 258108662 573726044 /nfs/dbraw/zinc/72/60/44/573726044.db2.gz PKEDFTVHXAUNDY-VIFPVBQESA-N 0 0 183.207 0.191 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1[C@H]1CCC[NH2+]1 259173507 573726114 /nfs/dbraw/zinc/72/61/14/573726114.db2.gz HZULAPGEJSVFGM-RRKCRQDMSA-N 0 0 155.197 0.459 10 0 ACAERN O[C@@H](C1CC1)[C@H]1CSCCO1 86986502 573726127 /nfs/dbraw/zinc/72/61/27/573726127.db2.gz GLTXFPUELZMSFY-SFYZADRCSA-N 0 0 174.265 0.889 10 0 ACAERN CC[NH2+][C@H](C)c1cnc(C)n1C 642833813 573726132 /nfs/dbraw/zinc/72/61/32/573726132.db2.gz GFTPUOCNFCQZFV-SSDOTTSWSA-N 0 0 166.248 0.993 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1[C@H]1CCC[NH2+]1 259173502 573726143 /nfs/dbraw/zinc/72/61/43/573726143.db2.gz HZULAPGEJSVFGM-LYFYHCNISA-N 0 0 155.197 0.459 10 0 ACAERN CCOCC(=O)[C@@H]1CSCCO1 86985787 573726169 /nfs/dbraw/zinc/72/61/69/573726169.db2.gz UQYYHEUJOKWMJS-QMMMGPOBSA-N 0 0 190.264 0.724 10 0 ACAERN C[C@H]1C[C@]2(CCO1)CNC(=O)O2 83967554 573726174 /nfs/dbraw/zinc/72/61/74/573726174.db2.gz BFUWOXIZDOYFMK-POYBYMJQSA-N 0 0 171.196 0.664 10 0 ACAERN C/C=C/[C@@H](O)C[C@@H](C)O 144829923 573726178 /nfs/dbraw/zinc/72/61/78/573726178.db2.gz JKGIUUVWGCXXKS-KYNVUQBWSA-N 0 0 130.187 0.694 10 0 ACAERN O=C([O-])[C@@]1([C@@H]2CCCOC2)CCC[NH2+]1 258108475 573726191 /nfs/dbraw/zinc/72/61/91/573726191.db2.gz LCGQOQCFPUIYLQ-SCZZXKLOSA-N 0 0 199.250 0.620 10 0 ACAERN C[C@]1(CO)COC[C@@H]1F 257857253 573726195 /nfs/dbraw/zinc/72/61/95/573726195.db2.gz UHXUFXTVFYZQIF-WDSKDSINSA-N 0 0 134.150 0.353 10 0 ACAERN O=C([O-])[C@]1([C@@H]2CCCOC2)CCC[NH2+]1 258108474 573726225 /nfs/dbraw/zinc/72/62/25/573726225.db2.gz LCGQOQCFPUIYLQ-PSASIEDQSA-N 0 0 199.250 0.620 10 0 ACAERN CNC(=O)[C@@H](C)OC(=O)C1CCC1 308426217 573726226 /nfs/dbraw/zinc/72/62/26/573726226.db2.gz RGMBOQWWDZSQSF-ZCFIWIBFSA-N 0 0 185.223 0.464 10 0 ACAERN Nc1cn(C2CCC2)c(=O)[nH]c1=O 257858182 573727657 /nfs/dbraw/zinc/72/76/57/573727657.db2.gz GFTZTSGUIVKHEY-UHFFFAOYSA-N 0 0 181.195 0.256 10 0 ACAERN Cc1nc(C(=O)CO)c(C)o1 238485794 573726258 /nfs/dbraw/zinc/72/62/58/573726258.db2.gz BLARSZZKJPWXDT-UHFFFAOYSA-N 0 0 155.153 0.466 10 0 ACAERN C[N@@H+]1CCC[C@](F)(C(=O)[O-])C1 108284873 573726262 /nfs/dbraw/zinc/72/62/62/573726262.db2.gz SIIUWKVIRMSEPS-SSDOTTSWSA-N 0 0 161.176 0.505 10 0 ACAERN CC[C@@H](C)C(=O)[C@H]1CN2CCN1CC2 86991148 573726268 /nfs/dbraw/zinc/72/62/68/573726268.db2.gz YMDZEURWMIMOKM-NXEZZACHSA-N 0 0 196.294 0.601 10 0 ACAERN CN[C@H](C)c1noc(CCCO)n1 258108189 573726278 /nfs/dbraw/zinc/72/62/78/573726278.db2.gz SLPIYWNCHLLPMM-ZCFIWIBFSA-N 0 0 185.227 0.275 10 0 ACAERN COC[C@@]1(C)CNC(=O)O1 83967382 573726301 /nfs/dbraw/zinc/72/63/01/573726301.db2.gz PWSBRIJEQSXCBK-ZCFIWIBFSA-N 0 0 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124974484 573727701 /nfs/dbraw/zinc/72/77/01/573727701.db2.gz CSXVACJUCKSMII-WPRPVWTQSA-N 0 0 194.234 0.997 10 0 ACAERN C[N@@H+]1CCC[C@H]1Cn1cc([O-])cn1 257857931 573727398 /nfs/dbraw/zinc/72/73/98/573727398.db2.gz AVXZGUQSMHUDII-QMMMGPOBSA-N 0 0 181.239 0.683 10 0 ACAERN COC[C@@H](O)[C@@H]1CSCCO1 86986762 573727404 /nfs/dbraw/zinc/72/74/04/573727404.db2.gz SFTMFLNXHIHSQQ-RQJHMYQMSA-N 0 0 178.253 0.126 10 0 ACAERN CC[C@H](O)[C@@H]1CSCCO1 86986358 573727411 /nfs/dbraw/zinc/72/74/11/573727411.db2.gz SICSPVGFBDCGBZ-BQBZGAKWSA-N 0 0 162.254 0.889 10 0 ACAERN O[C@@H]1C=CC(F)(F)C1 257858299 573727422 /nfs/dbraw/zinc/72/74/22/573727422.db2.gz UQSZBGJYEOFXSX-SCSAIBSYSA-N 0 0 120.098 0.943 10 0 ACAERN C[C@H]1Cc2cncnc2NC1=O 108285073 573727424 /nfs/dbraw/zinc/72/74/24/573727424.db2.gz ACHFEBOBBBCWFS-YFKPBYRVSA-N 0 0 163.180 0.607 10 0 ACAERN Nc1nn(C2COC2)c2c1CCCC2 257858357 573727435 /nfs/dbraw/zinc/72/74/35/573727435.db2.gz QIZTXKXDPZQKEB-UHFFFAOYSA-N 0 0 193.250 0.915 10 0 ACAERN O[C@H]1CCC[C@@H](n2nccn2)C1 108286565 573727436 /nfs/dbraw/zinc/72/74/36/573727436.db2.gz JENDBKYQYIKTFN-SFYZADRCSA-N 0 0 167.212 0.754 10 0 ACAERN Cc1nccc([C@H]2C[C@@H](O)CCO2)n1 124974673 573727439 /nfs/dbraw/zinc/72/74/39/573727439.db2.gz CSXVACJUCKSMII-WCBMZHEXSA-N 0 0 194.234 0.997 10 0 ACAERN Cc1nc2[nH]c(=O)[nH]c2nc1C 108285249 573727449 /nfs/dbraw/zinc/72/74/49/573727449.db2.gz JGCYCNUAKONVKR-UHFFFAOYSA-N 0 0 164.168 0.675 10 0 ACAERN [NH3+]Cc1ncc(C(=O)[O-])cc1Cl 258107892 573727467 /nfs/dbraw/zinc/72/74/67/573727467.db2.gz YPBPMGMIZOJIMH-UHFFFAOYSA-N 0 0 186.598 0.892 10 0 ACAERN OC[C@H]1CNc2cc(F)ccc2O1 75883493 573727488 /nfs/dbraw/zinc/72/74/88/573727488.db2.gz RZJXIUCCNLKANF-SSDOTTSWSA-N 0 0 183.182 0.991 10 0 ACAERN O=CNc1cccn2cnnc12 143045872 573727490 /nfs/dbraw/zinc/72/74/90/573727490.db2.gz LHLNARZCWBQDQL-UHFFFAOYSA-N 0 0 162.152 0.298 10 0 ACAERN NC(=O)Nc1ccccc1C=O 108285241 573727497 /nfs/dbraw/zinc/72/74/97/573727497.db2.gz ILDBEMSZYNCSKA-UHFFFAOYSA-N 0 0 164.164 0.990 10 0 ACAERN O[C@H]1CCCC[C@@H]1n1nccn1 108286594 573727512 /nfs/dbraw/zinc/72/75/12/573727512.db2.gz GERRREJXHLDGHU-YUMQZZPRSA-N 0 0 167.212 0.754 10 0 ACAERN CC(=O)c1c(C)n(C)c(=O)n1C 108287057 573727545 /nfs/dbraw/zinc/72/75/45/573727545.db2.gz OPHOTXYKEUQENH-UHFFFAOYSA-N 0 0 168.196 0.235 10 0 ACAERN Nc1nc([C@H]2CSCCO2)no1 86986224 573727557 /nfs/dbraw/zinc/72/75/57/573727557.db2.gz MDDWIWDMPLNQKN-SCSAIBSYSA-N 0 0 187.224 0.456 10 0 ACAERN Cc1cc(CO)c(O)c(C)n1 238487850 573727561 /nfs/dbraw/zinc/72/75/61/573727561.db2.gz AMZMHHLLLSQFHE-UHFFFAOYSA-N 0 0 153.181 0.896 10 0 ACAERN CC(C)(O)C(C)(C)C[NH2+]CC(=O)[O-] 393556491 573727576 /nfs/dbraw/zinc/72/75/76/573727576.db2.gz UEANCHCIBNRSOI-UHFFFAOYSA-N 0 0 189.255 0.458 10 0 ACAERN O=C1NC[C@]2(CCCOC2)O1 83967581 573727579 /nfs/dbraw/zinc/72/75/79/573727579.db2.gz NSBRYJKDCRISGB-ZETCQYMHSA-N 0 0 157.169 0.275 10 0 ACAERN Cc1nc(N)c2c(n1)OCCC2 108285474 573727595 /nfs/dbraw/zinc/72/75/95/573727595.db2.gz KCWBEBBZIRMAPK-UHFFFAOYSA-N 0 0 165.196 0.692 10 0 ACAERN C[C@H]1CO[C@](C)(CCO)O1 238488490 573727607 /nfs/dbraw/zinc/72/76/07/573727607.db2.gz JTEHCYGCYFILOE-BQBZGAKWSA-N 0 0 146.186 0.520 10 0 ACAERN CCC[C@]1(C)NC(=O)N=C1N 86994407 573733781 /nfs/dbraw/zinc/73/37/81/573733781.db2.gz KNHMSADSGVHIKV-ZETCQYMHSA-N 0 0 155.201 0.835 10 0 ACAERN CCOC(=O)CCc1ncc(N)cn1 257852652 573728713 /nfs/dbraw/zinc/72/87/13/573728713.db2.gz PIVIGSOHDSJALM-UHFFFAOYSA-N 0 0 195.222 0.555 10 0 ACAERN Cn1ncnc1C[C@@H](O)C(C)(C)C 83972968 573730323 /nfs/dbraw/zinc/73/03/23/573730323.db2.gz WDUMQRVTGOSOLK-SSDOTTSWSA-N 0 0 183.255 0.765 10 0 ACAERN C[C@]1(O)CCCC(=O)CCCNC1=O 238487491 573730273 /nfs/dbraw/zinc/73/02/73/573730273.db2.gz WXIFJNNDCHSAOU-JTQLQIEISA-N 0 0 199.250 0.387 10 0 ACAERN C[C@H]1CCO[C@H]1c1nc(N)no1 124975709 573730278 /nfs/dbraw/zinc/73/02/78/573730278.db2.gz PKCPVHUPMNUDOA-CRCLSJGQSA-N 0 0 169.184 0.749 10 0 ACAERN C[C@]1(O)CCCC=C1CO 238487619 573728486 /nfs/dbraw/zinc/72/84/86/573728486.db2.gz YDWASAMKZHAXFX-QMMMGPOBSA-N 0 0 142.198 0.840 10 0 ACAERN OC1CCC(n2cncn2)CC1 108286534 573728494 /nfs/dbraw/zinc/72/84/94/573728494.db2.gz PYHMQZNUPWAHFG-UHFFFAOYSA-N 0 0 167.212 0.754 10 0 ACAERN NN=c1[nH]nccc1Cl 144843967 573728496 /nfs/dbraw/zinc/72/84/96/573728496.db2.gz FRAZWCDOVDUXDO-UHFFFAOYSA-N 0 0 144.565 0.416 10 0 ACAERN Cc1nc2c(c(=O)n1C)CCO2 108285802 573728499 /nfs/dbraw/zinc/72/84/99/573728499.db2.gz NGPGGIUBNPJVTL-UHFFFAOYSA-N 0 0 166.180 0.024 10 0 ACAERN Cn1ncnc1C[C@@H](O)C1CCCC1 83972913 573728537 /nfs/dbraw/zinc/72/85/37/573728537.db2.gz JXMCOGWEYJAFCB-SECBINFHSA-N 0 0 195.266 0.909 10 0 ACAERN CC(=O)C1(O)CCC(=O)CC1 238057185 573728544 /nfs/dbraw/zinc/72/85/44/573728544.db2.gz ONNNHKSCMGNXTH-UHFFFAOYSA-N 0 0 156.181 0.450 10 0 ACAERN CC[C@@H]1NC(=O)N=C1N 86994319 573728550 /nfs/dbraw/zinc/72/85/50/573728550.db2.gz JEIDQYVWXNHHQR-VKHMYHEASA-N 0 0 127.147 0.055 10 0 ACAERN O[C@H]1CCC[C@H](n2nccn2)C1 108286567 573728554 /nfs/dbraw/zinc/72/85/54/573728554.db2.gz JENDBKYQYIKTFN-YUMQZZPRSA-N 0 0 167.212 0.754 10 0 ACAERN OC1CCC(n2nccn2)CC1 108286531 573728572 /nfs/dbraw/zinc/72/85/72/573728572.db2.gz HUWOLSMIQXYIKF-UHFFFAOYSA-N 0 0 167.212 0.754 10 0 ACAERN Cn1ncnc1CC1=C[C@@H](O)CC1 83976556 573730284 /nfs/dbraw/zinc/73/02/84/573730284.db2.gz SEYDYSWDWFISEZ-QMMMGPOBSA-N 0 0 179.223 0.439 10 0 ACAERN C[C@@H]1C[C@H]2OCCCN2C(=S)N1 238488037 573728599 /nfs/dbraw/zinc/72/85/99/573728599.db2.gz XWPJJRBMOWHVNR-RNFRBKRXSA-N 0 0 186.280 0.702 10 0 ACAERN Nc1n[nH]c2c1C[C@@H](CO)CC2 108286515 573728600 /nfs/dbraw/zinc/72/86/00/573728600.db2.gz UENWBVWKVBOASX-YFKPBYRVSA-N 0 0 167.212 0.089 10 0 ACAERN C[C@@H]1[C@@H](O)CC[C@H]1Cc1ncnn1C 83976543 573728601 /nfs/dbraw/zinc/72/86/01/573728601.db2.gz ADEJUILRENBLPF-CIUDSAMLSA-N 0 0 195.266 0.765 10 0 ACAERN CC(C)n1c(=O)[nH]c2cncnc21 143047647 573728666 /nfs/dbraw/zinc/72/86/66/573728666.db2.gz JAHKYHIVKPTLLX-UHFFFAOYSA-N 0 0 178.195 0.701 10 0 ACAERN C[C@@H](O)[C@H]1CSCCO1 86986177 573728668 /nfs/dbraw/zinc/72/86/68/573728668.db2.gz KFGPYDXWWQJFKV-PHDIDXHHSA-N 0 0 148.227 0.499 10 0 ACAERN CC(=O)[C@@H]1CSCCO1 86985791 573728674 /nfs/dbraw/zinc/72/86/74/573728674.db2.gz LGJGBIKXKIFIQB-LURJTMIESA-N 0 0 146.211 0.707 10 0 ACAERN O[C@@H]1CCCC[C@H]1n1ccnn1 108286585 573728720 /nfs/dbraw/zinc/72/87/20/573728720.db2.gz YDWVZCISGZJUDK-HTQZYQBOSA-N 0 0 167.212 0.754 10 0 ACAERN C[C@H]1CNc2c(c(N)nn2C)C1 108285880 573728726 /nfs/dbraw/zinc/72/87/26/573728726.db2.gz KZYKAUJHYCSPJE-RXMQYKEDSA-N 0 0 166.228 0.606 10 0 ACAERN CCCC(=O)[C@H]1CN2CCN1CC2 86991083 573728757 /nfs/dbraw/zinc/72/87/57/573728757.db2.gz FIGHABWAOWTBBV-SECBINFHSA-N 0 0 182.267 0.355 10 0 ACAERN CC[C@H](O)Cc1ncnn1C 83972945 573728770 /nfs/dbraw/zinc/72/87/70/573728770.db2.gz JUGIDFFCGLGERR-LURJTMIESA-N 0 0 155.201 0.129 10 0 ACAERN O[C@H]1CCC[C@@H](n2cnnc2)C1 108286538 573728779 /nfs/dbraw/zinc/72/87/79/573728779.db2.gz AMFWHVUSTJJVPS-SFYZADRCSA-N 0 0 167.212 0.754 10 0 ACAERN C[C@@H]1CCO[C@H]1c1nc(N)no1 124975505 573728781 /nfs/dbraw/zinc/72/87/81/573728781.db2.gz PKCPVHUPMNUDOA-RFZPGFLSSA-N 0 0 169.184 0.749 10 0 ACAERN Cc1ccc2c(=O)[nH]cc(O)c2c1 238487508 573728797 /nfs/dbraw/zinc/72/87/97/573728797.db2.gz JYNWVYFJPMSLLV-UHFFFAOYSA-N 0 0 175.187 0.921 10 0 ACAERN CC(C)[C@@]1(O)CC[C@H]1O 144835801 573728825 /nfs/dbraw/zinc/72/88/25/573728825.db2.gz YMQBYIZMIOBDOD-RQJHMYQMSA-N 0 0 130.187 0.528 10 0 ACAERN Cn1ncnc1Cc1cccnc1N 83976183 573728832 /nfs/dbraw/zinc/72/88/32/573728832.db2.gz NHTPATRXBFCEFV-UHFFFAOYSA-N 0 0 189.222 0.383 10 0 ACAERN CCCc1ccnc([C@H](N)CO)n1 259173582 573728842 /nfs/dbraw/zinc/72/88/42/573728842.db2.gz ULECQFHVSTWOQI-MRVPVSSYSA-N 0 0 181.239 0.421 10 0 ACAERN C/C=C(/CO)[C@@H](C)O 223338141 573729183 /nfs/dbraw/zinc/72/91/83/573729183.db2.gz KJPWLRVHNRGDOZ-NSHLVMESSA-N 0 0 116.160 0.306 10 0 ACAERN CC[C@H]1CCC[N@@H+]1CC(=O)[N-]OC 393557416 573728868 /nfs/dbraw/zinc/72/88/68/573728868.db2.gz RUPSPZPWBVIOKM-QMMMGPOBSA-N 0 0 186.255 0.538 10 0 ACAERN C/C=C/[C@H](O)[C@H]1C=COCO1 238058071 573728877 /nfs/dbraw/zinc/72/88/77/573728877.db2.gz XXJPXIQSECZTQG-RIAPOHOLSA-N 0 0 156.181 0.810 10 0 ACAERN CC(=O)C1=C(O)[C@@H](C)CO[C@@H]1C 238487729 573728899 /nfs/dbraw/zinc/72/88/99/573728899.db2.gz YLIWEPSCIFXVIV-ARDNSNSESA-N 0 0 170.208 0.816 10 0 ACAERN Cn1ncnc1C[C@@H]1CCCC[C@H]1O 83974900 573728910 /nfs/dbraw/zinc/72/89/10/573728910.db2.gz WZUNRILJLVYNHZ-DTWKUNHWSA-N 0 0 195.266 0.909 10 0 ACAERN CC(=O)C1(Cl)C(=O)CCC1=O 238056905 573728938 /nfs/dbraw/zinc/72/89/38/573728938.db2.gz DPVHFLXVNHAPAM-UHFFFAOYSA-N 0 0 174.583 0.485 10 0 ACAERN C[C@H]1C(=O)CC[C@H]1Cc1ncnn1C 83976282 573728974 /nfs/dbraw/zinc/72/89/74/573728974.db2.gz GYVLHAVFHPSELS-SFYZADRCSA-N 0 0 193.250 0.973 10 0 ACAERN O[C@@H]1CCCC[C@@H]1n1ccnn1 108286589 573728978 /nfs/dbraw/zinc/72/89/78/573728978.db2.gz YDWVZCISGZJUDK-JGVFFNPUSA-N 0 0 167.212 0.754 10 0 ACAERN Nc1onc2c1C[C@H](CO)CC2 108287019 573728984 /nfs/dbraw/zinc/72/89/84/573728984.db2.gz LGAYUTMQIATTBM-RXMQYKEDSA-N 0 0 168.196 0.354 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1Cc1ncnn1C 83976286 573728985 /nfs/dbraw/zinc/72/89/85/573728985.db2.gz GYVLHAVFHPSELS-JGVFFNPUSA-N 0 0 193.250 0.973 10 0 ACAERN Nc1ncnc([C@H]2CSCCO2)n1 86990768 573728995 /nfs/dbraw/zinc/72/89/95/573728995.db2.gz FGTFQGFDJJFJHT-RXMQYKEDSA-N 0 0 198.251 0.258 10 0 ACAERN CSCC(=O)Cc1ncnn1C 83973390 573728996 /nfs/dbraw/zinc/72/89/96/573728996.db2.gz OTUOMSIJQYFWJJ-UHFFFAOYSA-N 0 0 185.252 0.290 10 0 ACAERN C[C@]1(O)CCCNC(=O)CC1 238488373 573728997 /nfs/dbraw/zinc/72/89/97/573728997.db2.gz OMLYIKYAWWWGGL-QMMMGPOBSA-N 0 0 157.213 0.428 10 0 ACAERN COCC(=O)[C@@H]1CSCCO1 86986052 573729090 /nfs/dbraw/zinc/72/90/90/573729090.db2.gz BUDHTXFRVGSICS-ZETCQYMHSA-N 0 0 176.237 0.334 10 0 ACAERN CC(C)C(=O)Cc1ncnn1C 83973310 573729098 /nfs/dbraw/zinc/72/90/98/573729098.db2.gz YMFPVINFJWSVNL-UHFFFAOYSA-N 0 0 167.212 0.583 10 0 ACAERN c1[nH]c([C@@H]2COCCN2)nc1C1CC1 257851917 573729108 /nfs/dbraw/zinc/72/91/08/573729108.db2.gz PEUXPFCZHFEBAD-VIFPVBQESA-N 0 0 193.250 0.948 10 0 ACAERN CC(=O)C1(Cl)COCOC1 238056994 573729120 /nfs/dbraw/zinc/72/91/20/573729120.db2.gz PMUSEBHFTAEBQU-UHFFFAOYSA-N 0 0 164.588 0.557 10 0 ACAERN CC(=O)N[C@H]1Cc2ccccc2[C@H]1O 238056224 573729164 /nfs/dbraw/zinc/72/91/64/573729164.db2.gz YAVKIRFIKIWRKP-WDEREUQCSA-N 0 0 191.230 0.781 10 0 ACAERN CC[C@@H]1CCC[N@@H+]1CC(=O)[N-]OC 393557415 573729132 /nfs/dbraw/zinc/72/91/32/573729132.db2.gz RUPSPZPWBVIOKM-MRVPVSSYSA-N 0 0 186.255 0.538 10 0 ACAERN Nc1n[nH]c2c1C[C@H](CO)CC2 108286519 573729153 /nfs/dbraw/zinc/72/91/53/573729153.db2.gz UENWBVWKVBOASX-RXMQYKEDSA-N 0 0 167.212 0.089 10 0 ACAERN C/C=C/[C@H](O)C[C@@H](C)O 144829728 573729194 /nfs/dbraw/zinc/72/91/94/573729194.db2.gz JKGIUUVWGCXXKS-OHUBKANTSA-N 0 0 130.187 0.694 10 0 ACAERN O=C1OC[C@H](CCO)N1C1CC1 258417159 573729232 /nfs/dbraw/zinc/72/92/32/573729232.db2.gz ZXAPZZFRXFHKKU-ZETCQYMHSA-N 0 0 171.196 0.352 10 0 ACAERN Cn1nnc2ccc(C3(O)CC3)cc21 258106363 573729736 /nfs/dbraw/zinc/72/97/36/573729736.db2.gz PFRVDQBQMPDCRR-UHFFFAOYSA-N 0 0 189.218 0.950 10 0 ACAERN CCc1cnc(NC#N)nc1 259173669 573729255 /nfs/dbraw/zinc/72/92/55/573729255.db2.gz GJPVKFKHWQCUCX-UHFFFAOYSA-N 0 0 148.169 0.932 10 0 ACAERN CCO[C@H](C)CNC(=O)N1CCC1 308426727 573729258 /nfs/dbraw/zinc/72/92/58/573729258.db2.gz RPLIAHSOOIJPEM-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN Cc1nccc([C@H]2C[C@H](O)CCO2)n1 124974264 573729259 /nfs/dbraw/zinc/72/92/59/573729259.db2.gz CSXVACJUCKSMII-PSASIEDQSA-N 0 0 194.234 0.997 10 0 ACAERN COC[C@@H](O)[C@@H]1CSCCS1 86983675 573729262 /nfs/dbraw/zinc/72/92/62/573729262.db2.gz HXLDUTZLYGZDIA-RQJHMYQMSA-N 0 0 194.321 0.842 10 0 ACAERN O=C1CNCc2ccccc2O1 143089203 573729278 /nfs/dbraw/zinc/72/92/78/573729278.db2.gz TWOPNRRPWUKGNU-UHFFFAOYSA-N 0 0 163.176 0.695 10 0 ACAERN CC[C@@H](O)[C@H]1CSCCO1 86986361 573729284 /nfs/dbraw/zinc/72/92/84/573729284.db2.gz SICSPVGFBDCGBZ-RNFRBKRXSA-N 0 0 162.254 0.889 10 0 ACAERN C[C@@H]1CC[C@@](O)(Cc2ncnn2C)C1 83973038 573729328 /nfs/dbraw/zinc/72/93/28/573729328.db2.gz MGFOEILWHIUDHH-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@H]1Cc2c(noc2N)NC1=O 108286443 573729357 /nfs/dbraw/zinc/72/93/57/573729357.db2.gz PCLYEMDFFAYKPL-VKHMYHEASA-N 0 0 167.168 0.388 10 0 ACAERN Cn1ncnc1CC(=O)C1CCC1 83973434 573729368 /nfs/dbraw/zinc/72/93/68/573729368.db2.gz KEXCGNFRZUTIQZ-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN Cc1cc(C(=O)NC(N)=O)sn1 238487297 573729404 /nfs/dbraw/zinc/72/94/04/573729404.db2.gz VVSIMYJCPRGYQW-UHFFFAOYSA-N 0 0 185.208 0.260 10 0 ACAERN NOCc1ccc2c(c1F)OCO2 258106358 573729407 /nfs/dbraw/zinc/72/94/07/573729407.db2.gz PFJGIOYFBMYANN-UHFFFAOYSA-N 0 0 185.154 0.945 10 0 ACAERN CN1CCN(c2ncc(N)o2)CC1 257852445 573729417 /nfs/dbraw/zinc/72/94/17/573729417.db2.gz CFCOVAAXXPBEBE-UHFFFAOYSA-N 0 0 182.227 0.009 10 0 ACAERN COC[C@@H](O)[C@H]1CSCCO1 86986764 573729429 /nfs/dbraw/zinc/72/94/29/573729429.db2.gz SFTMFLNXHIHSQQ-RNFRBKRXSA-N 0 0 178.253 0.126 10 0 ACAERN O=C1C[C@@H](C(=O)OCC2CC2)CN1 308426772 573729436 /nfs/dbraw/zinc/72/94/36/573729436.db2.gz XIDVXADVPMDLMJ-SSDOTTSWSA-N 0 0 183.207 0.076 10 0 ACAERN C[C@]1(O)CCCC[C@@H]1NC(N)=O 238487907 573729456 /nfs/dbraw/zinc/72/94/56/573729456.db2.gz XYUJQFIRYHZEPY-XPUUQOCRSA-N 0 0 172.228 0.348 10 0 ACAERN O=C(CO[C@H]1CCOC1)OC1CC1 308426442 573729475 /nfs/dbraw/zinc/72/94/75/573729475.db2.gz XBGDILGRYCDTJU-QMMMGPOBSA-N 0 0 186.207 0.498 10 0 ACAERN Cn1ncnc1C[C@H]1CCCC[C@H]1O 83974902 573729479 /nfs/dbraw/zinc/72/94/79/573729479.db2.gz WZUNRILJLVYNHZ-RKDXNWHRSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H]1C(=O)Nc2ccccc2N1C=O 238488172 573729481 /nfs/dbraw/zinc/72/94/81/573729481.db2.gz KRVANSQNBKPRLH-SSDOTTSWSA-N 0 0 190.202 0.990 10 0 ACAERN NOCCc1ccccc1[C@H](O)CO 258108657 573729512 /nfs/dbraw/zinc/72/95/12/573729512.db2.gz PKDYYPAVZQLQPP-SNVBAGLBSA-N 0 0 197.234 0.145 10 0 ACAERN CCCOCCC[NH2+][C@@H](C)C(=O)[O-] 130913087 573730301 /nfs/dbraw/zinc/73/03/01/573730301.db2.gz ZENVHJKSDUFWHC-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN O[C@@H](C1CC1)[C@@H]1CSCCO1 86986500 573729534 /nfs/dbraw/zinc/72/95/34/573729534.db2.gz GLTXFPUELZMSFY-YUMQZZPRSA-N 0 0 174.265 0.889 10 0 ACAERN O=C(OCCCF)[C@@H]1C[C@@H]1[N+](=O)[O-] 393556548 573729547 /nfs/dbraw/zinc/72/95/47/573729547.db2.gz ULTAVZJLLGFJFA-RITPCOANSA-N 0 0 191.158 0.554 10 0 ACAERN Cn1ncnc1C[C@@H]1CC[C@@H](O)C1 83976491 573729552 /nfs/dbraw/zinc/72/95/52/573729552.db2.gz FYFMUKYZYKRKRI-HTQZYQBOSA-N 0 0 181.239 0.519 10 0 ACAERN Nc1nnc(COCC(F)F)s1 130903875 573729562 /nfs/dbraw/zinc/72/95/62/573729562.db2.gz CFTCMJSWISKSSU-UHFFFAOYSA-N 0 0 195.194 0.902 10 0 ACAERN C[C@H]1CONC(=O)O1 257852914 573729567 /nfs/dbraw/zinc/72/95/67/573729567.db2.gz SLHGGVANCHOYEE-VKHMYHEASA-N 0 0 117.104 0.046 10 0 ACAERN Cn1ncnc1CC(=O)C(F)(F)F 83973396 573729572 /nfs/dbraw/zinc/72/95/72/573729572.db2.gz GYWLNYYPESRUTR-UHFFFAOYSA-N 0 0 193.128 0.489 10 0 ACAERN COC[C@H](O)[C@@H]1CSCCS1 86983674 573729573 /nfs/dbraw/zinc/72/95/73/573729573.db2.gz HXLDUTZLYGZDIA-BQBZGAKWSA-N 0 0 194.321 0.842 10 0 ACAERN C[C@H]1C(=O)NC(=O)N1C(C)(C)C 144826984 573729602 /nfs/dbraw/zinc/72/96/02/573729602.db2.gz YFJNRIWKPJXIQN-YFKPBYRVSA-N 0 0 170.212 0.725 10 0 ACAERN C[C@H]1OC(=O)N[C@H]1C(C)(C)O 238487866 573729614 /nfs/dbraw/zinc/72/96/14/573729614.db2.gz MMVRRQMERGNLGL-RFZPGFLSSA-N 0 0 159.185 0.254 10 0 ACAERN CC(C)n1ncnc1C[C@H](C)O 83992243 573729625 /nfs/dbraw/zinc/72/96/25/573729625.db2.gz TURIYYAEDXLYKC-ZETCQYMHSA-N 0 0 169.228 0.782 10 0 ACAERN C[C@@H]1CC(=O)CC[C@@]12CCNC2=O 143047330 573729674 /nfs/dbraw/zinc/72/96/74/573729674.db2.gz CGILCSXTTOMCDC-GMSGAONNSA-N 0 0 181.235 0.882 10 0 ACAERN O[C@H]1CCCC[C@H]1n1ccnn1 108286578 573729685 /nfs/dbraw/zinc/72/96/85/573729685.db2.gz YDWVZCISGZJUDK-SFYZADRCSA-N 0 0 167.212 0.754 10 0 ACAERN Cc1cnc2c(n1)NC(=S)NC2 238488126 573729693 /nfs/dbraw/zinc/72/96/93/573729693.db2.gz GHMTVRUCMSRJEV-UHFFFAOYSA-N 0 0 180.236 0.585 10 0 ACAERN Cn1cc(N)c(C(F)(F)F)cc1=O 257852579 573729695 /nfs/dbraw/zinc/72/96/95/573729695.db2.gz PGWMZCTUOWFZCG-UHFFFAOYSA-N 0 0 192.140 0.986 10 0 ACAERN CCOC(=O)[C@H](N)CCCCOC 130904006 573729752 /nfs/dbraw/zinc/72/97/52/573729752.db2.gz GTUFSTMBAADYAK-MRVPVSSYSA-N 0 0 189.255 0.694 10 0 ACAERN Cn1c(=O)[nH]c2c(O)cccc21 108285230 573729753 /nfs/dbraw/zinc/72/97/53/573729753.db2.gz YKEZGVRGDXVOGK-UHFFFAOYSA-N 0 0 164.164 0.985 10 0 ACAERN Nc1cnc([C@@H]2CSCCO2)nc1 86987918 573729788 /nfs/dbraw/zinc/72/97/88/573729788.db2.gz CVOPSUOOTRROJE-ZETCQYMHSA-N 0 0 197.263 0.863 10 0 ACAERN [NH3+]Cc1cc2c(C(=O)[O-])nccn2c1 258107691 573729791 /nfs/dbraw/zinc/72/97/91/573729791.db2.gz YNUGXTGMZJVVEP-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(C=O)cn1 238487579 573729799 /nfs/dbraw/zinc/72/97/99/573729799.db2.gz VFDBENHEQKECBX-SECBINFHSA-N 0 0 194.190 0.153 10 0 ACAERN Cn1c(=O)[nH]c2c(N)cccc21 108285061 573729800 /nfs/dbraw/zinc/72/98/00/573729800.db2.gz GEODTIWCBGDAKY-UHFFFAOYSA-N 0 0 163.180 0.861 10 0 ACAERN O[C@H]1CCC[C@H](n2cnnc2)C1 108286541 573729844 /nfs/dbraw/zinc/72/98/44/573729844.db2.gz AMFWHVUSTJJVPS-YUMQZZPRSA-N 0 0 167.212 0.754 10 0 ACAERN CN[C@@H](C)c1noc(CCCO)n1 258108186 573729846 /nfs/dbraw/zinc/72/98/46/573729846.db2.gz SLPIYWNCHLLPMM-LURJTMIESA-N 0 0 185.227 0.275 10 0 ACAERN O=C(OCCCF)[C@H]1C[C@@H]1[N+](=O)[O-] 393556549 573729850 /nfs/dbraw/zinc/72/98/50/573729850.db2.gz ULTAVZJLLGFJFA-WDSKDSINSA-N 0 0 191.158 0.554 10 0 ACAERN C[C@H]1CO[C@H](O)C1(F)F 238487957 573729862 /nfs/dbraw/zinc/72/98/62/573729862.db2.gz WUAWYWSKRUEVJZ-IMJSIDKUSA-N 0 0 138.113 0.606 10 0 ACAERN Cn1ncnc1C[C@@H]1CCCC[C@@H]1O 83974891 573729878 /nfs/dbraw/zinc/72/98/78/573729878.db2.gz WZUNRILJLVYNHZ-IUCAKERBSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H]([NH+]1CCNCC1)C1(C(=O)[O-])CC1 258107359 573729880 /nfs/dbraw/zinc/72/98/80/573729880.db2.gz OIZRJVLPDZBCGZ-MRVPVSSYSA-N 0 0 198.266 0.145 10 0 ACAERN Nc1nc([C@@H]2CSCCO2)no1 86986225 573729894 /nfs/dbraw/zinc/72/98/94/573729894.db2.gz MDDWIWDMPLNQKN-BYPYZUCNSA-N 0 0 187.224 0.456 10 0 ACAERN O[C@@H]1CCC[C@H](n2cnnc2)C1 108286548 573729896 /nfs/dbraw/zinc/72/98/96/573729896.db2.gz AMFWHVUSTJJVPS-JGVFFNPUSA-N 0 0 167.212 0.754 10 0 ACAERN C[C@@H]1C[C@H]2COC(=O)[C@@]2(C)C1=O 238487351 573729902 /nfs/dbraw/zinc/72/99/02/573729902.db2.gz GIDMRPAQCFGICA-QIOHGKGESA-N 0 0 168.192 0.775 10 0 ACAERN C/C=C/[C@H](O)[C@@H]1CCCOC1=O 238057981 573729932 /nfs/dbraw/zinc/72/99/32/573729932.db2.gz IRLAOLCILWILDW-POSAZWSLSA-N 0 0 170.208 0.877 10 0 ACAERN Cc1[nH]c(=S)[nH]c1CC(N)=O 238487592 573729972 /nfs/dbraw/zinc/72/99/72/573729972.db2.gz QEPYRBOPSVHEQI-UHFFFAOYSA-N 0 0 171.225 0.409 10 0 ACAERN O=c1nncc(-c2cccc(O)c2)[nH]1 257851865 573729975 /nfs/dbraw/zinc/72/99/75/573729975.db2.gz PCMPRQULXWKFGG-UHFFFAOYSA-N 0 0 189.174 0.950 10 0 ACAERN C[NH2+]CC(=O)c1cc([O-])ccc1C=O 258108734 573729980 /nfs/dbraw/zinc/72/99/80/573729980.db2.gz PLPLCEDQLRQTKK-UHFFFAOYSA-N 0 0 193.202 0.607 10 0 ACAERN C[C@@H]1C(=O)NC(=O)N1C(C)(C)C 144827179 573730005 /nfs/dbraw/zinc/73/00/05/573730005.db2.gz YFJNRIWKPJXIQN-RXMQYKEDSA-N 0 0 170.212 0.725 10 0 ACAERN CC(C)C(=O)[C@H]1CN2CCN1CC2 86991028 573730309 /nfs/dbraw/zinc/73/03/09/573730309.db2.gz ULPDIOGXEHDSHA-SECBINFHSA-N 0 0 182.267 0.211 10 0 ACAERN Cn1ncnc1CC1=C[C@@H](O)CCC1 83976548 573730044 /nfs/dbraw/zinc/73/00/44/573730044.db2.gz QKPMJMKLQNWIEA-VIFPVBQESA-N 0 0 193.250 0.829 10 0 ACAERN CCOC[C@H](O)[C@@H]1CSCCO1 86986274 573730087 /nfs/dbraw/zinc/73/00/87/573730087.db2.gz FCOAMYBFCHVFHZ-YUMQZZPRSA-N 0 0 192.280 0.516 10 0 ACAERN Cn1ncnc1C[C@H]1CCC(=O)C1 83976259 573730097 /nfs/dbraw/zinc/73/00/97/573730097.db2.gz DEJZDGKEVSHHJY-ZETCQYMHSA-N 0 0 179.223 0.727 10 0 ACAERN CC(C)C(=O)[C@@H]1CN2CCN1CC2 86991025 573730100 /nfs/dbraw/zinc/73/01/00/573730100.db2.gz ULPDIOGXEHDSHA-VIFPVBQESA-N 0 0 182.267 0.211 10 0 ACAERN CCn1ncnc1C[C@@H](C)O 83992244 573730107 /nfs/dbraw/zinc/73/01/07/573730107.db2.gz LZYPSHHCYMSZFF-ZCFIWIBFSA-N 0 0 155.201 0.221 10 0 ACAERN Cn1ncnc1CC(=O)c1ccoc1 83973417 573730313 /nfs/dbraw/zinc/73/03/13/573730313.db2.gz VERCINKSFPLHEC-UHFFFAOYSA-N 0 0 191.190 0.834 10 0 ACAERN Nc1ncnc2c1CCC(=O)C2 108285080 573730108 /nfs/dbraw/zinc/73/01/08/573730108.db2.gz IFZXOPKEODUJDE-UHFFFAOYSA-N 0 0 163.180 0.117 10 0 ACAERN CC1=NC[C@H](CF)O1 143084041 573730119 /nfs/dbraw/zinc/73/01/19/573730119.db2.gz JBWHNARYVLBJSO-YFKPBYRVSA-N 0 0 117.123 0.773 10 0 ACAERN Cc1cc(CO)c(CO)cc1O 238487460 573730131 /nfs/dbraw/zinc/73/01/31/573730131.db2.gz FRBUOPPGUZCYDS-UHFFFAOYSA-N 0 0 168.192 0.685 10 0 ACAERN Cc1oc(=O)[nH]c1NC[C@H]1CCOC1 238487244 573730137 /nfs/dbraw/zinc/73/01/37/573730137.db2.gz RBDCDZAYMIUGDY-RNFRBKRXSA-N 0 0 198.222 0.550 10 0 ACAERN Cn1ccnc1[C@H](N)c1cncnc1 122384913 573730155 /nfs/dbraw/zinc/73/01/55/573730155.db2.gz SOTPVRMQJYDHOF-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN Cc1cnc2c(c1)S(=O)(=O)N=CN2 238488360 573730180 /nfs/dbraw/zinc/73/01/80/573730180.db2.gz BIFPRJPOKVNXID-UHFFFAOYSA-N 0 0 197.219 0.533 10 0 ACAERN CC(C)[C@]1(O)CC[C@H]1O 144835624 573730319 /nfs/dbraw/zinc/73/03/19/573730319.db2.gz YMQBYIZMIOBDOD-RNFRBKRXSA-N 0 0 130.187 0.528 10 0 ACAERN C[C@H]1CC[C@@](O)(Cc2ncnn2C)C1 83973039 573730222 /nfs/dbraw/zinc/73/02/22/573730222.db2.gz MGFOEILWHIUDHH-WPRPVWTQSA-N 0 0 195.266 0.909 10 0 ACAERN Nc1ccnc([C@H]2CSCCO2)n1 86990072 573730223 /nfs/dbraw/zinc/73/02/23/573730223.db2.gz BZOSKXIWNVYHHI-ZCFIWIBFSA-N 0 0 197.263 0.863 10 0 ACAERN OC[C@H](O)c1ccccc1C1(O)CC1 258110858 573732808 /nfs/dbraw/zinc/73/28/08/573732808.db2.gz POJGSEPZDUCLMP-JTQLQIEISA-N 0 0 194.230 0.694 10 0 ACAERN OCc1cc([C@@H]2CCCOC2)n[nH]1 258417476 573732809 /nfs/dbraw/zinc/73/28/09/573732809.db2.gz DNUFPIANGGOSSC-SSDOTTSWSA-N 0 0 182.223 0.796 10 0 ACAERN CC[C@@H](C)[C@H]1NC(=O)N=C1N 86994550 573733787 /nfs/dbraw/zinc/73/37/87/573733787.db2.gz CUNVFZMKSZEKHP-RFZPGFLSSA-N 0 0 155.201 0.691 10 0 ACAERN CN1C(=O)NCC12CC2 144719416 573734109 /nfs/dbraw/zinc/73/41/09/573734109.db2.gz FAWWXHMELJVTGH-UHFFFAOYSA-N 0 0 126.159 0.174 10 0 ACAERN Cc1cc(=O)c([C@@H]2C[NH2+]CCN2)c[nH]1 238489590 573734110 /nfs/dbraw/zinc/73/41/10/573734110.db2.gz NVQUEQLEYUIABF-VIFPVBQESA-N 0 0 193.250 0.330 10 0 ACAERN Cc1ccc(NCC[C@H]([NH3+])C(=O)[O-])o1 258895110 573734124 /nfs/dbraw/zinc/73/41/24/573734124.db2.gz KMINXSMJAVZDMN-ZETCQYMHSA-N 0 0 198.222 0.802 10 0 ACAERN C[C@H]1CSC(=N)NC1=O 238489776 573734140 /nfs/dbraw/zinc/73/41/40/573734140.db2.gz RXUVKGRRBGWOBU-VKHMYHEASA-N 0 0 144.199 0.420 10 0 ACAERN COC(=O)C[C@H](O)COC(C)(C)C 78168066 573734158 /nfs/dbraw/zinc/73/41/58/573734158.db2.gz FLIQUSNSTMUVNH-ZETCQYMHSA-N 0 0 190.239 0.726 10 0 ACAERN [NH3+][C@@H]1C[C@H](C(=O)[O-])[C@@H]2CCC[C@H]12 108287958 573734162 /nfs/dbraw/zinc/73/41/62/573734162.db2.gz RBHDTRPGYFOOEM-VGRMVHKJSA-N 0 0 169.224 0.835 10 0 ACAERN CSCC[C@H]1NC(=O)N=C1N 86995236 573734165 /nfs/dbraw/zinc/73/41/65/573734165.db2.gz DKOJJHMYFFABNF-SCSAIBSYSA-N 0 0 173.241 0.398 10 0 ACAERN O=C([O-])[C@H]1CCC[C@@H]1[NH+]1CCC1 108288000 573734183 /nfs/dbraw/zinc/73/41/83/573734183.db2.gz QNSHDEOXOXBTSV-YUMQZZPRSA-N 0 0 169.224 0.945 10 0 ACAERN Cn1ccnc1[C@H](N)c1ccnn1C 122393587 573734184 /nfs/dbraw/zinc/73/41/84/573734184.db2.gz IUQORBUZLOFUKJ-MRVPVSSYSA-N 0 0 191.238 0.202 10 0 ACAERN C[C@H]1CSC(=S)N(C)[C@@H]1O 238489849 573734197 /nfs/dbraw/zinc/73/41/97/573734197.db2.gz GXQUCNBPNKAGET-CRCLSJGQSA-N 0 0 177.294 0.904 10 0 ACAERN Cc1nn(C)c(C)c1[C@@H](NN)C1CC1 97747870 573734218 /nfs/dbraw/zinc/73/42/18/573734218.db2.gz HULVCFMNSPKLEJ-JTQLQIEISA-N 0 0 194.282 0.951 10 0 ACAERN C[C@@]1(CO)CS(=O)(=O)CC[C@@H]1F 257858478 573734219 /nfs/dbraw/zinc/73/42/19/573734219.db2.gz QKXOVSVKAZKLFN-NKWVEPMBSA-N 0 0 196.243 0.142 10 0 ACAERN C[C@@]1(c2cc(C(=O)[O-])n[nH]2)CC[NH2+]C1 258109896 573734222 /nfs/dbraw/zinc/73/42/22/573734222.db2.gz ORPQHYOSBVXQNM-SECBINFHSA-N 0 0 195.222 0.359 10 0 ACAERN CCC[C@@H]1C(N)=NC(=O)N1C 87009257 573734228 /nfs/dbraw/zinc/73/42/28/573734228.db2.gz JSJUIPOTBZWGAF-RXMQYKEDSA-N 0 0 155.201 0.787 10 0 ACAERN 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/nfs/dbraw/zinc/73/38/95/573733895.db2.gz JKHUFKYCGFCXNR-UHFFFAOYSA-N 0 0 184.224 0.001 10 0 ACAERN CN(Cc1ccc[nH]1)c1nnns1 258895420 573733903 /nfs/dbraw/zinc/73/39/03/573733903.db2.gz HHCXIJBQKCFYHA-UHFFFAOYSA-N 0 0 195.251 0.898 10 0 ACAERN C[C@@H]1C[C@]2(C)O[C@@H]2C1=O 238489949 573733939 /nfs/dbraw/zinc/73/39/39/573733939.db2.gz CVDPMQNXLWMWBM-QXRNQMCJSA-N 0 0 126.155 0.753 10 0 ACAERN CC[C@H](C)[C@H]1NC(=O)N=C1N 86994555 573733942 /nfs/dbraw/zinc/73/39/42/573733942.db2.gz CUNVFZMKSZEKHP-CRCLSJGQSA-N 0 0 155.201 0.691 10 0 ACAERN C[C@@]1(CO)COC(c2ccoc2)=N1 238489466 573733944 /nfs/dbraw/zinc/73/39/44/573733944.db2.gz CZAYRHUSDBCVPK-SECBINFHSA-N 0 0 181.191 0.807 10 0 ACAERN NC1=NC(=O)N[C@@]12CCCOCC2 86994673 573733956 /nfs/dbraw/zinc/73/39/56/573733956.db2.gz GAMXLVGPOBNIOW-MRVPVSSYSA-N 0 0 183.211 0.216 10 0 ACAERN CO[C@@H]1CC[C@H](CO)CO1 144731058 573733967 /nfs/dbraw/zinc/73/39/67/573733967.db2.gz RBDVMBCBAOKINI-RQJHMYQMSA-N 0 0 146.186 0.378 10 0 ACAERN Cc1ccn2nc(CCO)nc2c1 258110374 573733976 /nfs/dbraw/zinc/73/39/76/573733976.db2.gz YBWWADBUWQTNTL-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN C[C@]1(O)CCC[C@]12CCCNC2=O 238489483 573733992 /nfs/dbraw/zinc/73/39/92/573733992.db2.gz FHDIEWOXCDRLRI-VHSXEESVSA-N 0 0 183.251 0.818 10 0 ACAERN C[C@@H]1SCCC[C@@]12NC(=O)N=C2N 87007261 573734518 /nfs/dbraw/zinc/73/45/18/573734518.db2.gz BKGUTDBJRQUGMH-YLWLKBPMSA-N 0 0 199.279 0.931 10 0 ACAERN OCc1ncnn1CC1CCCC1 84000632 573734031 /nfs/dbraw/zinc/73/40/31/573734031.db2.gz WANDOVTVWXGGDU-UHFFFAOYSA-N 0 0 181.239 0.961 10 0 ACAERN C[C@H]1C[C@@]2(CCO1)NC(=O)N=C2N 86995131 573734037 /nfs/dbraw/zinc/73/40/37/573734037.db2.gz XGVIJUQTEIHQHF-YLWLKBPMSA-N 0 0 183.211 0.214 10 0 ACAERN NC(=O)COC(=O)/C=C\C1CCC1 308430143 573734045 /nfs/dbraw/zinc/73/40/45/573734045.db2.gz ZIRFEUMYRNHQKV-PLNGDYQASA-N 0 0 183.207 0.371 10 0 ACAERN OCc1ncnn1CC1CCC1 84000696 573734054 /nfs/dbraw/zinc/73/40/54/573734054.db2.gz GDMJZXHJZLJSAS-UHFFFAOYSA-N 0 0 167.212 0.571 10 0 ACAERN CCOC(=O)/C=C\CNC1COC1 393557972 573734056 /nfs/dbraw/zinc/73/40/56/573734056.db2.gz SOVJEHRXJBOULO-ARJAWSKDSA-N 0 0 185.223 0.094 10 0 ACAERN OCc1cnc([C@H]2CCCCN2)o1 258111014 573734082 /nfs/dbraw/zinc/73/40/82/573734082.db2.gz OCGHNTWYNDSFGH-MRVPVSSYSA-N 0 0 182.223 0.982 10 0 ACAERN CO[C@H](O)CC(C)C 144750133 573734084 /nfs/dbraw/zinc/73/40/84/573734084.db2.gz GZOKBPPGHUGEHR-LURJTMIESA-N 0 0 118.176 0.997 10 0 ACAERN C[C@@H]1C[C@]2(CS1)C(N)=NC(=O)N2C 87009141 573734093 /nfs/dbraw/zinc/73/40/93/573734093.db2.gz NUFGEHYCLQKNKI-XRGYYRRGSA-N 0 0 199.279 0.673 10 0 ACAERN CC(C)(C)[C@H](O)CON 144732185 573734103 /nfs/dbraw/zinc/73/41/03/573734103.db2.gz FSNWKKDILGLXFA-RXMQYKEDSA-N 0 0 133.191 0.284 10 0 ACAERN CCCOCCCNC(=O)[C@H](C)[NH3+] 130920469 573734104 /nfs/dbraw/zinc/73/41/04/573734104.db2.gz BVCUAORBUNMHDE-QMMMGPOBSA-N 0 0 188.271 0.267 10 0 ACAERN CCCN1C(=O)N=C(N)[C@H]1C 87008247 573734191 /nfs/dbraw/zinc/73/41/91/573734191.db2.gz MAEBNBCILDMUFA-RXMQYKEDSA-N 0 0 155.201 0.787 10 0 ACAERN C[C@@]1(CO)COC(N2CCCC2)=N1 238489381 573734248 /nfs/dbraw/zinc/73/42/48/573734248.db2.gz XDRLCPVOPIQPMD-SECBINFHSA-N 0 0 184.239 0.219 10 0 ACAERN C[C@@H]1CC[C@@]2(C1)NC(=O)N=C2N 86995062 573734253 /nfs/dbraw/zinc/73/42/53/573734253.db2.gz MUBWRXUXORRWGV-XRGYYRRGSA-N 0 0 167.212 0.835 10 0 ACAERN C[C@@H]1[C@@H](O)C[C@H]2O[C@H]21 144783688 573734263 /nfs/dbraw/zinc/73/42/63/573734263.db2.gz HGVAKCSOLSSZOT-MOJAZDJTSA-N 0 0 114.144 0.155 10 0 ACAERN COC(=O)C[C@@H](O)CNc1cc[nH]c1 258894700 573734271 /nfs/dbraw/zinc/73/42/71/573734271.db2.gz XEQDYWLTGCYETM-MRVPVSSYSA-N 0 0 198.222 0.351 10 0 ACAERN Cc1c[n+]([O-])ccc1O 238489486 573734279 /nfs/dbraw/zinc/73/42/79/573734279.db2.gz RUODQTLWEIUYPH-UHFFFAOYSA-N 0 0 125.127 0.334 10 0 ACAERN CCC1(CC)NC(=O)N=C1N 87007284 573734287 /nfs/dbraw/zinc/73/42/87/573734287.db2.gz HGABMYYQDWRNMT-UHFFFAOYSA-N 0 0 155.201 0.835 10 0 ACAERN COc1ccnc(CON)c1 144741970 573734289 /nfs/dbraw/zinc/73/42/89/573734289.db2.gz IQXONDLZHRBIKF-UHFFFAOYSA-N 0 0 154.169 0.481 10 0 ACAERN Cc1cnc2[nH]c(=O)c([O-])cc2c1 238488949 573734320 /nfs/dbraw/zinc/73/43/20/573734320.db2.gz RMZPXBXAJVRSME-UHFFFAOYSA-N 0 0 176.175 0.937 10 0 ACAERN C[C@@H]1CC[C@H]([C@@](C)(O)CO)[C@@H](O)C1 144705830 573734322 /nfs/dbraw/zinc/73/43/22/573734322.db2.gz RNBVRFKCBCNIRI-KATARQTJSA-N 0 0 188.267 0.527 10 0 ACAERN Nc1cc(NC(=O)C(F)(F)F)[nH]n1 223360454 573734330 /nfs/dbraw/zinc/73/43/30/573734330.db2.gz JFINNEUJSHADTM-UHFFFAOYSA-N 0 0 194.116 0.493 10 0 ACAERN Nc1[nH]c(=O)[nH]c1[C@H]1CCCOC1 86994633 573734333 /nfs/dbraw/zinc/73/43/33/573734333.db2.gz NRSIQBPTRRMFBD-WDSKDSINSA-N 0 0 183.211 0.072 10 0 ACAERN CC(C)(C)OC(=O)N[C@@H]1CC(=O)O1 144705421 573734336 /nfs/dbraw/zinc/73/43/36/573734336.db2.gz ZRIGCJQAUXIINL-YFKPBYRVSA-N 0 0 187.195 0.784 10 0 ACAERN CC(CO)(CO)C[N@@H+]1CC[C@@H](F)C1 689910016 573734344 /nfs/dbraw/zinc/73/43/44/573734344.db2.gz TVNQRKMCOZHFNY-MRVPVSSYSA-N 0 0 191.246 0.021 10 0 ACAERN NC1=NC(=O)N[C@@H]1c1cccnc1 87007020 573734368 /nfs/dbraw/zinc/73/43/68/573734368.db2.gz PRRPKWXCRQMDAN-ZCFIWIBFSA-N 0 0 176.179 0.413 10 0 ACAERN C=C(N)c1ccnc(C)n1 238488673 573734384 /nfs/dbraw/zinc/73/43/84/573734384.db2.gz JLQOGOTVUBKXAT-UHFFFAOYSA-N 0 0 135.170 0.714 10 0 ACAERN C[C@H]1OC(=O)C2=C(O)CC[C@H]21 238489584 573734413 /nfs/dbraw/zinc/73/44/13/573734413.db2.gz KAUOWACGUDPWBT-JCGDXUMPSA-N 0 0 154.165 0.527 10 0 ACAERN CC[C@@H](C[C@H](C)COC)NN 126904417 573734425 /nfs/dbraw/zinc/73/44/25/573734425.db2.gz PBQRNFDZMZRRAS-YUMQZZPRSA-N 0 0 160.261 0.901 10 0 ACAERN Cc1cc(C)c(-c2c(N)c(=O)c2=O)[nH]1 238488798 573734567 /nfs/dbraw/zinc/73/45/67/573734567.db2.gz NYSRQBSFZTUGLN-UHFFFAOYSA-N 0 0 190.202 0.477 10 0 ACAERN CN(C)C(=O)C(=O)c1ccc(N)cc1 144795542 573734645 /nfs/dbraw/zinc/73/46/45/573734645.db2.gz MKGXKCZWOHBPDI-UHFFFAOYSA-N 0 0 192.218 0.540 10 0 ACAERN NC1=NC(=O)N(C2CC2)[C@H]1C1CC1 87007928 573734785 /nfs/dbraw/zinc/73/47/85/573734785.db2.gz BJVCTYDQTQVMFL-ZETCQYMHSA-N 0 0 179.223 0.930 10 0 ACAERN 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573734655 /nfs/dbraw/zinc/73/46/55/573734655.db2.gz UWEORMJVWHPAOV-DTWKUNHWSA-N 0 0 194.234 0.407 10 0 ACAERN CC(=O)C(Cl)(C(C)=O)C(C)=O 238052216 573734673 /nfs/dbraw/zinc/73/46/73/573734673.db2.gz XJCDBZSRMOGWPL-UHFFFAOYSA-N 0 0 176.599 0.731 10 0 ACAERN S=C1N=NCN1CC[C@@H]1CCOC1 236648156 573734681 /nfs/dbraw/zinc/73/46/81/573734681.db2.gz NJNHMNLSWXVHAY-SSDOTTSWSA-N 0 0 199.279 0.993 10 0 ACAERN CC(=O)c1cc(C(C)=O)n(C)n1 144700870 573734683 /nfs/dbraw/zinc/73/46/83/573734683.db2.gz PQKKIUTVEXBFQF-UHFFFAOYSA-N 0 0 166.180 0.825 10 0 ACAERN CSc1nc2cc[nH]c(=O)c2[nH]1 144709559 573734692 /nfs/dbraw/zinc/73/46/92/573734692.db2.gz TVVVESHKFDCGGE-UHFFFAOYSA-N 0 0 181.220 0.973 10 0 ACAERN Cn1nccc1CC[C@@H]1COC[C@@H]1O 687965987 573734881 /nfs/dbraw/zinc/73/48/81/573734881.db2.gz HPSOEPULVUWAMY-SCZZXKLOSA-N 0 0 196.250 0.360 10 0 ACAERN CN1C(=O)N=C(N)[C@@]12CCCOCC2 87008889 573734706 /nfs/dbraw/zinc/73/47/06/573734706.db2.gz AEIADAZMFKJQDP-VIFPVBQESA-N 0 0 197.238 0.348 10 0 ACAERN Nc1ccccc1[C@@H]1NC(=O)C[C@H]1O 257853090 573734708 /nfs/dbraw/zinc/73/47/08/573734708.db2.gz PKDDXXKETWEKFC-SCZZXKLOSA-N 0 0 192.218 0.191 10 0 ACAERN OC[C@H]1[C@@H]2OC[C@@H](O2)[C@H]2CC=CC[C@H]21 144732487 573734716 /nfs/dbraw/zinc/73/47/16/573734716.db2.gz AGEBXNQEJDGSLR-RCZSTQMZSA-N 0 0 196.246 0.932 10 0 ACAERN CC[C@H]([NH2+]C[C@H](O)C(=O)[O-])C(C)C 393558011 573734724 /nfs/dbraw/zinc/73/47/24/573734724.db2.gz TVBNFONLYQVBGF-YUMQZZPRSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@H]1C(N)=NC(=O)N1C1CC1 87007756 573734731 /nfs/dbraw/zinc/73/47/31/573734731.db2.gz FXNBTTQTCPNGHU-BYPYZUCNSA-N 0 0 153.185 0.540 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N(C(C)C)[C@@H]1C 259563283 573734746 /nfs/dbraw/zinc/73/47/46/573734746.db2.gz XYTSUJHDGZUDGD-HTQZYQBOSA-N 0 0 199.250 0.805 10 0 ACAERN C[C@@H]1SCCC[C@]12NC(=O)N=C2N 87007258 573734760 /nfs/dbraw/zinc/73/47/60/573734760.db2.gz BKGUTDBJRQUGMH-XNCJUZBTSA-N 0 0 199.279 0.931 10 0 ACAERN CO[C@H]1CC[C@@H](CO)CO1 144731633 573734768 /nfs/dbraw/zinc/73/47/68/573734768.db2.gz RBDVMBCBAOKINI-NKWVEPMBSA-N 0 0 146.186 0.378 10 0 ACAERN NC(=O)COC(=O)/C=C/C1CCC1 308430144 573734771 /nfs/dbraw/zinc/73/47/71/573734771.db2.gz ZIRFEUMYRNHQKV-SNAWJCMRSA-N 0 0 183.207 0.371 10 0 ACAERN Cc1nc(C(=O)CO)c2sccn12 144760077 573734784 /nfs/dbraw/zinc/73/47/84/573734784.db2.gz DIMLDCOHTJWUHI-UHFFFAOYSA-N 0 0 196.231 0.879 10 0 ACAERN NC1=NC(=O)N[C@@H]1C1CCCC1 87007401 573734888 /nfs/dbraw/zinc/73/48/88/573734888.db2.gz SCRBJGWOHMYKHN-ZCFIWIBFSA-N 0 0 167.212 0.835 10 0 ACAERN C[C@@H]1C[C@@H](C[NH3+])C[N@@H+]1CCC(=O)[O-] 126902331 573734795 /nfs/dbraw/zinc/73/47/95/573734795.db2.gz FSZACDDBIHAUDY-SFYZADRCSA-N 0 0 186.255 0.130 10 0 ACAERN CC[C@@H]1C(N)=NC(=O)N1C 87008725 573734809 /nfs/dbraw/zinc/73/48/09/573734809.db2.gz ULFVDRUQWSKALX-SCSAIBSYSA-N 0 0 141.174 0.397 10 0 ACAERN CC[C@@]1(C)C(N)=NC(=O)N1C 87008737 573734822 /nfs/dbraw/zinc/73/48/22/573734822.db2.gz HIOIEWCEEHVCPJ-ZETCQYMHSA-N 0 0 155.201 0.787 10 0 ACAERN CC[C@H](C)n1ncnc1CO 84000797 573734823 /nfs/dbraw/zinc/73/48/23/573734823.db2.gz GMYKQURFUORGIO-LURJTMIESA-N 0 0 155.201 0.741 10 0 ACAERN CC(C)(C)[C@@H](O)CON 144732390 573734827 /nfs/dbraw/zinc/73/48/27/573734827.db2.gz FSNWKKDILGLXFA-YFKPBYRVSA-N 0 0 133.191 0.284 10 0 ACAERN C/C=C1/[C@@H](O)C=C[C@@H]1CCO 223397391 573734844 /nfs/dbraw/zinc/73/48/44/573734844.db2.gz YVUIVTMLGJYYJQ-DRDMBFKXSA-N 0 0 154.209 0.862 10 0 ACAERN CC1(C)C[C@@]2(CCO1)NC(=O)N=C2N 86994876 573734856 /nfs/dbraw/zinc/73/48/56/573734856.db2.gz TZDPDYCIFYUYJV-SECBINFHSA-N 0 0 197.238 0.604 10 0 ACAERN CC(C)C[C@@H]1NC(=O)N=C1N 86995233 573734866 /nfs/dbraw/zinc/73/48/66/573734866.db2.gz NKCHYCUPXBZKIP-YFKPBYRVSA-N 0 0 155.201 0.691 10 0 ACAERN CSCc1nc(N)c[nH]1 257854015 573734868 /nfs/dbraw/zinc/73/48/68/573734868.db2.gz CPHODLDFAVUHNR-UHFFFAOYSA-N 0 0 143.215 0.855 10 0 ACAERN OCc1ncnn1CC1CC1 84000691 573735979 /nfs/dbraw/zinc/73/59/79/573735979.db2.gz QWJUROYVSKNVGS-UHFFFAOYSA-N 0 0 153.185 0.180 10 0 ACAERN C[C@@]1(C2CC2)NC(=O)N=C1N 86994337 573735745 /nfs/dbraw/zinc/73/57/45/573735745.db2.gz WOUWQYPFHSTBIM-ZETCQYMHSA-N 0 0 153.185 0.445 10 0 ACAERN O=C1OC[C@H](CCCO)O1 144773430 573735770 /nfs/dbraw/zinc/73/57/70/573735770.db2.gz DQRGHASKJMHEPJ-YFKPBYRVSA-N 0 0 146.142 0.294 10 0 ACAERN Cc1c[n+]([O-])cc(Cl)n1 238489422 573735773 /nfs/dbraw/zinc/73/57/73/573735773.db2.gz BDSLJAWCQQAJGE-UHFFFAOYSA-N 0 0 144.561 0.677 10 0 ACAERN CC[C@@H]([NH2+]C[C@H](O)C(=O)[O-])C(C)C 393558010 573735780 /nfs/dbraw/zinc/73/57/80/573735780.db2.gz TVBNFONLYQVBGF-SFYZADRCSA-N 0 0 189.255 0.456 10 0 ACAERN NC1=NC(=O)N[C@@H]1c1cccs1 86994723 573735790 /nfs/dbraw/zinc/73/57/90/573735790.db2.gz BYLYZUZQSVTTNY-RXMQYKEDSA-N 0 0 181.220 0.870 10 0 ACAERN CSC(=O)c1ccnc(N)n1 257853051 573735795 /nfs/dbraw/zinc/73/57/95/573735795.db2.gz AATXEWDYNCIDCY-UHFFFAOYSA-N 0 0 169.209 0.562 10 0 ACAERN CCC1[C@H](O)CC[C@H]1O 144706892 573735800 /nfs/dbraw/zinc/73/58/00/573735800.db2.gz WYKRMNPTBHXBCP-RNFRBKRXSA-N 0 0 130.187 0.528 10 0 ACAERN NC1=NC(=O)N[C@H]1Cc1ccccc1 87007489 573735808 /nfs/dbraw/zinc/73/58/08/573735808.db2.gz OSYCMWRBRIWPLZ-QMMMGPOBSA-N 0 0 189.218 0.888 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cncnc1 122385067 573735814 /nfs/dbraw/zinc/73/58/14/573735814.db2.gz SOTPVRMQJYDHOF-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN OCCCc1nnc2cccc(O)n12 257853299 573735830 /nfs/dbraw/zinc/73/58/30/573735830.db2.gz PLYPYTHTNDJVBR-UHFFFAOYSA-N 0 0 193.206 0.360 10 0 ACAERN CSCC[C@@H]1NC(=O)N=C1N 86995238 573735831 /nfs/dbraw/zinc/73/58/31/573735831.db2.gz DKOJJHMYFFABNF-BYPYZUCNSA-N 0 0 173.241 0.398 10 0 ACAERN CCCn1nncc1[C@H]1COC[C@H]1O 687965559 573735847 /nfs/dbraw/zinc/73/58/47/573735847.db2.gz HLQPGZCAGLARFK-VXNVDRBHSA-N 0 0 197.238 0.163 10 0 ACAERN OCc1ncnn1C[C@H]1CCCCO1 84000712 573735860 /nfs/dbraw/zinc/73/58/60/573735860.db2.gz RXVJNIBMBGVCCI-MRVPVSSYSA-N 0 0 197.238 0.340 10 0 ACAERN NOCc1ccc2c(c1)OCC(=O)N2 258113369 573735869 /nfs/dbraw/zinc/73/58/69/573735869.db2.gz PUTMZCDKLFKEBA-UHFFFAOYSA-N 0 0 194.190 0.408 10 0 ACAERN C[C@H]1CC[C@@]2(C1)NC(=O)N=C2N 86995067 573735889 /nfs/dbraw/zinc/73/58/89/573735889.db2.gz MUBWRXUXORRWGV-XNCJUZBTSA-N 0 0 167.212 0.835 10 0 ACAERN C[C@@]1(CO)Cc2ccccc2C(=O)N1 238489978 573735892 /nfs/dbraw/zinc/73/58/92/573735892.db2.gz OJWALHYRUNSUJH-NSHDSACASA-N 0 0 191.230 0.724 10 0 ACAERN COC[C@@H](Cc1nccs1)NN 168103349 573735895 /nfs/dbraw/zinc/73/58/95/573735895.db2.gz OJNDNTHCAZJOBH-ZCFIWIBFSA-N 0 0 187.268 0.164 10 0 ACAERN Cc1cc(=O)[nH]cc1[C@@H]1CNC(=O)C1 238489919 573735899 /nfs/dbraw/zinc/73/58/99/573735899.db2.gz VGGIFDLDTNHZLE-ZETCQYMHSA-N 0 0 192.218 0.699 10 0 ACAERN O=C([O-])[C@@H]1CCC[C@@H]1[NH+]1CCC1 108288005 573735915 /nfs/dbraw/zinc/73/59/15/573735915.db2.gz QNSHDEOXOXBTSV-SFYZADRCSA-N 0 0 169.224 0.945 10 0 ACAERN Nc1cccc(-c2c[nH]c(=O)[nH]2)c1 108290979 573735923 /nfs/dbraw/zinc/73/59/23/573735923.db2.gz KSPZVRFQQAYHKS-UHFFFAOYSA-N 0 0 175.191 0.952 10 0 ACAERN C[C@@H]1C[C@@H](C)N(CO)C1=O 144746790 573735929 /nfs/dbraw/zinc/73/59/29/573735929.db2.gz HNHCCFKOLTWZIF-PHDIDXHHSA-N 0 0 143.186 0.193 10 0 ACAERN COCC[C@@]1(C)C(N)=NC(=O)N1C 87009338 573737798 /nfs/dbraw/zinc/73/77/98/573737798.db2.gz XWOJSUFXTSWJTD-QMMMGPOBSA-N 0 0 185.227 0.204 10 0 ACAERN CC(=O)NC1=C(C(N)=O)CCCC1 238073410 573738174 /nfs/dbraw/zinc/73/81/74/573738174.db2.gz GMFGIAKYMQLQSX-UHFFFAOYSA-N 0 0 182.223 0.436 10 0 ACAERN COc1cn2c(C=O)cnc2cn1 108291413 573738183 /nfs/dbraw/zinc/73/81/83/573738183.db2.gz DUDLBNLMCPDQGH-UHFFFAOYSA-N 0 0 177.163 0.550 10 0 ACAERN CCc1nc(N)n(-c2nccs2)n1 124989734 573738191 /nfs/dbraw/zinc/73/81/91/573738191.db2.gz DBCCGXGUARWBGI-UHFFFAOYSA-N 0 0 195.251 0.868 10 0 ACAERN C/C(=C/C[NH+](C)C)C(=O)[O-] 84002262 573736742 /nfs/dbraw/zinc/73/67/42/573736742.db2.gz JEYWPXPNDSAZDM-XQRVVYSFSA-N 0 0 143.186 0.579 10 0 ACAERN CC(=O)N[C@@H]1C(=O)O[C@H](C)[C@@H]1C 238489157 573736764 /nfs/dbraw/zinc/73/67/64/573736764.db2.gz ZPMSJPDTFABBSV-BFHQHQDPSA-N 0 0 171.196 0.073 10 0 ACAERN O=c1sc2c(n1CO)CCCC2 223517851 573736775 /nfs/dbraw/zinc/73/67/75/573736775.db2.gz OMAJVBQIDCNSHM-UHFFFAOYSA-N 0 0 185.248 0.738 10 0 ACAERN OCc1ncnn1C1CCCC1 84000703 573736781 /nfs/dbraw/zinc/73/67/81/573736781.db2.gz HEXAKKNWJXVCJX-UHFFFAOYSA-N 0 0 167.212 0.886 10 0 ACAERN O=c1nc([C@H]2CCCCN2)o[nH]1 258113095 573736782 /nfs/dbraw/zinc/73/67/82/573736782.db2.gz SUOVQLGRUGQZGN-RXMQYKEDSA-N 0 0 169.184 0.590 10 0 ACAERN Cc1cnc2[nH]c(=O)cc([O-])c2c1 238488972 573736806 /nfs/dbraw/zinc/73/68/06/573736806.db2.gz KNXWYYVBCKPDSC-UHFFFAOYSA-N 0 0 176.175 0.937 10 0 ACAERN CNC(=O)c1cc(N)n(C(C)C)n1 257853176 573736821 /nfs/dbraw/zinc/73/68/21/573736821.db2.gz ABTJFXKAPPENPY-UHFFFAOYSA-N 0 0 182.227 0.406 10 0 ACAERN O=C1C[C@H](CO)N1c1ccccc1 143277981 573736875 /nfs/dbraw/zinc/73/68/75/573736875.db2.gz LMMWAPYREPQIMU-SECBINFHSA-N 0 0 177.203 0.784 10 0 ACAERN CCN1C(=O)N=C(N)[C@@H]1C1CC1 87009966 573736891 /nfs/dbraw/zinc/73/68/91/573736891.db2.gz PHFZELYWQWYWPB-LURJTMIESA-N 0 0 167.212 0.787 10 0 ACAERN C/C=C/[C@H](N)C(=O)OC(C)C 238052914 573736894 /nfs/dbraw/zinc/73/68/94/573736894.db2.gz FCJIDYKTZLMASH-KPJROHGDSA-N 0 0 157.213 0.841 10 0 ACAERN CCn1ncnc1Cn1ccc(C)n1 83996631 573736948 /nfs/dbraw/zinc/73/69/48/573736948.db2.gz CSQFTGLQNZVRLB-UHFFFAOYSA-N 0 0 191.238 0.851 10 0 ACAERN CC(C)(C)[NH2+]Cc1nnc[nH]1 84000509 573736957 /nfs/dbraw/zinc/73/69/57/573736957.db2.gz BJJNGZYUFTZVBI-UHFFFAOYSA-N 0 0 154.217 0.693 10 0 ACAERN Nc1ccccc1[C@@H]1NC(=O)C[C@@H]1O 257853096 573736959 /nfs/dbraw/zinc/73/69/59/573736959.db2.gz PKDDXXKETWEKFC-WPRPVWTQSA-N 0 0 192.218 0.191 10 0 ACAERN C[S@@](=O)c1ccnc(N)c1F 238500257 573738216 /nfs/dbraw/zinc/73/82/16/573738216.db2.gz KBPDDWZJSOWMFF-LLVKDONJSA-N 0 0 174.200 0.540 10 0 ACAERN CCCNc1ncnc2ccnn12 144800767 573737004 /nfs/dbraw/zinc/73/70/04/573737004.db2.gz YUYFPKPLIOVFCX-UHFFFAOYSA-N 0 0 177.211 0.946 10 0 ACAERN CC[C@H](C[C@@H](C)COC)NN 126904180 573737007 /nfs/dbraw/zinc/73/70/07/573737007.db2.gz PBQRNFDZMZRRAS-HTQZYQBOSA-N 0 0 160.261 0.901 10 0 ACAERN COCCN1C(=O)N=C(N)C1(C)C 87010225 573737026 /nfs/dbraw/zinc/73/70/26/573737026.db2.gz NDKUQLNLLROTRF-UHFFFAOYSA-N 0 0 185.227 0.414 10 0 ACAERN CC[NH2+]Cc1ncc(C(=O)[O-])n1CC 257858480 573737043 /nfs/dbraw/zinc/73/70/43/573737043.db2.gz DUTAQAOKGQWMRV-UHFFFAOYSA-N 0 0 197.238 0.711 10 0 ACAERN C[C@H]1C[C@@H](C[NH3+])C[N@@H+]1CCC(=O)[O-] 126902568 573737095 /nfs/dbraw/zinc/73/70/95/573737095.db2.gz FSZACDDBIHAUDY-YUMQZZPRSA-N 0 0 186.255 0.130 10 0 ACAERN CCN1C(=O)N=C(N)[C@]1(C)CCOC 87010001 573737100 /nfs/dbraw/zinc/73/71/00/573737100.db2.gz QMVHUCLJKPATKF-VIFPVBQESA-N 0 0 199.254 0.804 10 0 ACAERN CC(C)n1cc(N)[nH]c1=O 87010560 573737127 /nfs/dbraw/zinc/73/71/27/573737127.db2.gz OCJBTXUHJREKHZ-UHFFFAOYSA-N 0 0 141.174 0.188 10 0 ACAERN CCN1C(=O)N=C(N)[C@@]12CCSC2 87009954 573737131 /nfs/dbraw/zinc/73/71/31/573737131.db2.gz WAWBDEQPIBICOP-QMMMGPOBSA-N 0 0 199.279 0.884 10 0 ACAERN CCCOCCCNc1nnnn1C 131027922 573737180 /nfs/dbraw/zinc/73/71/80/573737180.db2.gz NFTDSMNFMWRXML-UHFFFAOYSA-N 0 0 199.258 0.439 10 0 ACAERN OCCOC(CF)CF 143250376 573737181 /nfs/dbraw/zinc/73/71/81/573737181.db2.gz DCTNEYUDINGLTH-UHFFFAOYSA-N 0 0 140.129 0.303 10 0 ACAERN C[C@@H]1C(N)=NC(=O)N1CC1CC1 87011486 573737245 /nfs/dbraw/zinc/73/72/45/573737245.db2.gz WBZNZPPGYGUIFC-RXMQYKEDSA-N 0 0 167.212 0.787 10 0 ACAERN CNCc1nnc([C@H]2OCC[C@@H]2C)o1 125010857 573737333 /nfs/dbraw/zinc/73/73/33/573737333.db2.gz SWLHZORYBKKBAY-XPUUQOCRSA-N 0 0 197.238 0.887 10 0 ACAERN C[C@H](O)[C@@]1(C)OCCS1 143233383 573737350 /nfs/dbraw/zinc/73/73/50/573737350.db2.gz FMGBQTKRLNQMEF-WDSKDSINSA-N 0 0 148.227 0.847 10 0 ACAERN CCN1C(=O)N=C(N)[C@@]1(C)COC 87009983 573737355 /nfs/dbraw/zinc/73/73/55/573737355.db2.gz QJGNJXYXMBIABU-MRVPVSSYSA-N 0 0 185.227 0.414 10 0 ACAERN CCN1C(=O)N=C(N)[C@]12CCOC2 87010077 573738264 /nfs/dbraw/zinc/73/82/64/573738264.db2.gz IQMGCSWJZBYZCR-MRVPVSSYSA-N 0 0 183.211 0.168 10 0 ACAERN CCC[C@H]1C(N)=NC(=O)N1C 87009259 573737382 /nfs/dbraw/zinc/73/73/82/573737382.db2.gz JSJUIPOTBZWGAF-YFKPBYRVSA-N 0 0 155.201 0.787 10 0 ACAERN NC(=O)CCOC(=O)CCC(F)F 308430149 573737387 /nfs/dbraw/zinc/73/73/87/573737387.db2.gz ZJCMOBQOLRGVCK-UHFFFAOYSA-N 0 0 195.165 0.450 10 0 ACAERN Cc1nc(N)nc2sc(N)nc12 108293683 573737394 /nfs/dbraw/zinc/73/73/94/573737394.db2.gz JPVPSFZALOKJHL-UHFFFAOYSA-N 0 0 181.224 0.559 10 0 ACAERN COCCN1C(=O)N=C(N)[C@@H]1C 87010207 573737404 /nfs/dbraw/zinc/73/74/04/573737404.db2.gz YSLSXHZATSLKJC-YFKPBYRVSA-N 0 0 171.200 0.024 10 0 ACAERN O=C1CCn2c(nnc2C2CC2)C1 108291497 573737419 /nfs/dbraw/zinc/73/74/19/573737419.db2.gz RDYZQRBRZXSVEQ-UHFFFAOYSA-N 0 0 177.207 0.671 10 0 ACAERN C[C@@H]1OCC[C@]1(O)[C@@H]1CCCOC1 224986547 573737533 /nfs/dbraw/zinc/73/75/33/573737533.db2.gz MKWCLFHBRFGRIU-IVZWLZJFSA-N 0 0 186.251 0.953 10 0 ACAERN C[C@H](C[NH2+]CCc1cc[nH]c1)C(=O)[O-] 258899080 573737596 /nfs/dbraw/zinc/73/75/96/573737596.db2.gz NWNPXVMYDVKREQ-MRVPVSSYSA-N 0 0 196.250 0.868 10 0 ACAERN 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CCN1C(=O)N=C(N)C12CCOCC2 87009908 573740842 /nfs/dbraw/zinc/74/08/42/573740842.db2.gz RJUARNGCCFNACP-UHFFFAOYSA-N 0 0 197.238 0.558 10 0 ACAERN CC(=O)C1=NO[C@H]([C@@H]2CO2)C1 238075071 573741053 /nfs/dbraw/zinc/74/10/53/573741053.db2.gz DKDJCRXRVCSZOF-BQBZGAKWSA-N 0 0 155.153 0.119 10 0 ACAERN CC(=O)C1=NO[C@H]2C=CO[C@H]2C1 238075194 573741065 /nfs/dbraw/zinc/74/10/65/573741065.db2.gz HAUVKGUXRBXSDA-YUMQZZPRSA-N 0 0 167.164 0.633 10 0 ACAERN C[S@@](=O)c1cc[nH]c(=O)c1F 238500304 573741079 /nfs/dbraw/zinc/74/10/79/573741079.db2.gz URJBEBFKVJLBII-LLVKDONJSA-N 0 0 175.184 0.664 10 0 ACAERN Cc1nccc([C@H]2CC(=O)N2)n1 125000518 573741087 /nfs/dbraw/zinc/74/10/87/573741087.db2.gz YJFAMHBAQLWMHF-SSDOTTSWSA-N 0 0 163.180 0.346 10 0 ACAERN OCCCc1nc2n(n1)CCC[C@@H]2O 258102657 573741090 /nfs/dbraw/zinc/74/10/90/573741090.db2.gz BXEKCKNWKRYASP-ZETCQYMHSA-N 0 0 197.238 0.030 10 0 ACAERN COC(=O)C=CNCCn1ccnc1 308430753 573741115 /nfs/dbraw/zinc/74/11/15/573741115.db2.gz DRWBAPHUXIUFKK-IHWYPQMZSA-N 0 0 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0 0 144.214 0.777 10 0 ACAERN CC(=O)NC1=CCCC[C@]1(C)O 238074318 573741259 /nfs/dbraw/zinc/74/12/59/573741259.db2.gz JJYGVGGTFHGEGQ-VIFPVBQESA-N 0 0 169.224 0.941 10 0 ACAERN CC(=O)C(=O)N(C)CC1CCOCC1 258899677 573741309 /nfs/dbraw/zinc/74/13/09/573741309.db2.gz IITHFQUZDIWBBC-UHFFFAOYSA-N 0 0 199.250 0.460 10 0 ACAERN CC(=O)[C@@H]1C[C@H](CO)O[C@@H]1C 238502333 573741332 /nfs/dbraw/zinc/74/13/32/573741332.db2.gz XBILLAWPKSWJPK-PRJMDXOYSA-N 0 0 158.197 0.361 10 0 ACAERN O=C([O-])[C@@H]1CNCC[N@@H+]1C1CCCC1 84022210 573741336 /nfs/dbraw/zinc/74/13/36/573741336.db2.gz IGXFVBGDYWEIER-VIFPVBQESA-N 0 0 198.266 0.287 10 0 ACAERN C[C@]1(C(F)(F)F)CNC(=O)CN1 108294267 573741351 /nfs/dbraw/zinc/74/13/51/573741351.db2.gz VZRRYPYKIHIFHD-RXMQYKEDSA-N 0 0 182.145 0.027 10 0 ACAERN CC[C@@H](C)[N@@H+]1CCNC[C@@H]1C(=O)[O-] 84022248 573741369 /nfs/dbraw/zinc/74/13/69/573741369.db2.gz DHHLIOQOQVWNEE-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H]1CCO[C@@H]1c1nnc(CN)o1 125006315 573741497 /nfs/dbraw/zinc/74/14/97/573741497.db2.gz LTNUWPYQXWXFQJ-VDTYLAMSSA-N 0 0 183.211 0.626 10 0 ACAERN C[C@H](C1CC1)[N@@H+]1CCNC[C@@H]1C(=O)[O-] 84022120 573741502 /nfs/dbraw/zinc/74/15/02/573741502.db2.gz QEKRADVIZOZPKI-VXNVDRBHSA-N 0 0 198.266 0.143 10 0 ACAERN CC(=O)O[C@@H]1OC(=O)C(C)=C1C 238072548 573741523 /nfs/dbraw/zinc/74/15/23/573741523.db2.gz GMZJLMGHMRYARP-MRVPVSSYSA-N 0 0 170.164 0.769 10 0 ACAERN COC1CC(O)([C@@H]2CCCOC2)C1 225000027 573741545 /nfs/dbraw/zinc/74/15/45/573741545.db2.gz FABDPGQBZTZHTO-XNWIYYODSA-N 0 0 186.251 0.953 10 0 ACAERN CCN1CCC[C@@H]1c1nc(CN)no1 258115146 573741548 /nfs/dbraw/zinc/74/15/48/573741548.db2.gz SWWNDWJNTIELRL-SSDOTTSWSA-N 0 0 196.254 0.685 10 0 ACAERN O[C@H]1CCCC[C@@]12CO2 223456702 573741558 /nfs/dbraw/zinc/74/15/58/573741558.db2.gz XTFFBIWKPKBODY-NKWVEPMBSA-N 0 0 128.171 0.690 10 0 ACAERN C[C@@H](O)[C@]1(C)OCCS1 143233200 573741566 /nfs/dbraw/zinc/74/15/66/573741566.db2.gz FMGBQTKRLNQMEF-PHDIDXHHSA-N 0 0 148.227 0.847 10 0 ACAERN NOCc1cccc(C2=NCCO2)c1 258115906 573741603 /nfs/dbraw/zinc/74/16/03/573741603.db2.gz PZWQDGWSTVJLCH-UHFFFAOYSA-N 0 0 192.218 0.854 10 0 ACAERN COc1ccc2nnc(N)n2c1 258420280 573741640 /nfs/dbraw/zinc/74/16/40/573741640.db2.gz BYHKKUNBDMEOHX-UHFFFAOYSA-N 0 0 164.168 0.320 10 0 ACAERN CSc1nc(=O)n2cc[nH]c2n1 108294438 573741647 /nfs/dbraw/zinc/74/16/47/573741647.db2.gz AFDOYBVJEWWWCG-UHFFFAOYSA-N 0 0 182.208 0.552 10 0 ACAERN Nc1n[nH]c2nc(C3CC3)ncc12 108290996 573741669 /nfs/dbraw/zinc/74/16/69/573741669.db2.gz PSWGMXRFYUYWEM-UHFFFAOYSA-N 0 0 175.195 0.813 10 0 ACAERN CCOC(=O)NC(=O)C(C)C 197643081 573741704 /nfs/dbraw/zinc/74/17/04/573741704.db2.gz GVLDVNIZXASQDP-UHFFFAOYSA-N 0 0 159.185 0.915 10 0 ACAERN CNCc1nc(Cc2ccco2)no1 258103324 573741732 /nfs/dbraw/zinc/74/17/32/573741732.db2.gz SGZOWVKRVPZFTI-UHFFFAOYSA-N 0 0 193.206 0.973 10 0 ACAERN C/C=C/CO[N+](=O)[O-] 143262070 573741735 /nfs/dbraw/zinc/74/17/35/573741735.db2.gz XQUMFJXTQSAEHZ-NSCUHMNNSA-N 0 0 117.104 0.771 10 0 ACAERN COC(CCC(C)(C)NC=O)OC 238333119 573741742 /nfs/dbraw/zinc/74/17/42/573741742.db2.gz UKEQJNQBRCKIIU-UHFFFAOYSA-N 0 0 189.255 0.910 10 0 ACAERN CC(=O)Nc1cc(C)n[nH]c1=O 238074649 573741761 /nfs/dbraw/zinc/74/17/61/573741761.db2.gz IYPRAHOVEHOUAJ-UHFFFAOYSA-N 0 0 167.168 0.037 10 0 ACAERN C[C@H]1CCO[C@@H]1c1nnc(CN)o1 125006508 573741779 /nfs/dbraw/zinc/74/17/79/573741779.db2.gz LTNUWPYQXWXFQJ-FSPLSTOPSA-N 0 0 183.211 0.626 10 0 ACAERN CC(=O)Nc1cc(C)oc(=O)c1 238074983 573741787 /nfs/dbraw/zinc/74/17/87/573741787.db2.gz BGHRDEGEQYKCFC-UHFFFAOYSA-N 0 0 167.164 0.907 10 0 ACAERN C[C@@H]1CNC(=O)[C@@H](C(F)(F)F)N1 108294285 573741789 /nfs/dbraw/zinc/74/17/89/573741789.db2.gz QCZLHJPSYRUQKD-DMTCNVIQSA-N 0 0 182.145 0.025 10 0 ACAERN C[C@@]1(O)CCCC=C1CO 238500125 573741798 /nfs/dbraw/zinc/74/17/98/573741798.db2.gz YDWASAMKZHAXFX-MRVPVSSYSA-N 0 0 142.198 0.840 10 0 ACAERN C[S@@](=O)c1cnc2c(c1)CCN2 238502463 573741811 /nfs/dbraw/zinc/74/18/11/573741811.db2.gz FCXXEZKLUWOCTD-GFCCVEGCSA-N 0 0 182.248 0.787 10 0 ACAERN C/C=C1/C[C@H]([NH3+])[C@@H](C(=O)[O-])C1 238071941 573741819 /nfs/dbraw/zinc/74/18/19/573741819.db2.gz CLMWHKVKLLCOHF-MVZICMOUSA-N 0 0 155.197 0.755 10 0 ACAERN ClC1=NC=N[C@@H]2NC=C[C@@H]12 143211871 573741823 /nfs/dbraw/zinc/74/18/23/573741823.db2.gz VHDXHFAKNXCURW-NJGYIYPDSA-N 0 0 155.588 0.725 10 0 ACAERN NOCC1(CO)CCCCC1 258419881 573741824 /nfs/dbraw/zinc/74/18/24/573741824.db2.gz BVBMIUWCNYECEX-UHFFFAOYSA-N 0 0 159.229 0.820 10 0 ACAERN CC(=O)C1=C(O)CC(=O)CC1 238071429 573741844 /nfs/dbraw/zinc/74/18/44/573741844.db2.gz YTKJTWNXIZNHNF-SSDOTTSWSA-N 0 0 154.165 0.514 10 0 ACAERN CS(=O)(=O)Cc1cccc(N)n1 257858663 573742405 /nfs/dbraw/zinc/74/24/05/573742405.db2.gz BIDTYJWWQAGKMO-UHFFFAOYSA-N 0 0 186.236 0.208 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)C(C)(F)F 308428263 573741875 /nfs/dbraw/zinc/74/18/75/573741875.db2.gz SCMZNWIYWKSEFM-ZCFIWIBFSA-N 0 0 195.209 0.871 10 0 ACAERN FC(F)CNCCCn1cncn1 394440243 573741887 /nfs/dbraw/zinc/74/18/87/573741887.db2.gz KBAVPMLDQMHNCL-UHFFFAOYSA-N 0 0 190.197 0.523 10 0 ACAERN CC(=O)NC1=NC(C)(C)C=C(C)N1 238075459 573741911 /nfs/dbraw/zinc/74/19/11/573741911.db2.gz IBFUVSXEYASNFQ-UHFFFAOYSA-N 0 0 181.239 0.764 10 0 ACAERN CS(=O)(=O)c1nscc1N 84005584 573741980 /nfs/dbraw/zinc/74/19/80/573741980.db2.gz BPDRBDRPECMNDK-UHFFFAOYSA-N 0 0 178.238 0.129 10 0 ACAERN CC(=O)CN(C)C(=O)C(C)C 224995082 573741983 /nfs/dbraw/zinc/74/19/83/573741983.db2.gz VUCXJDOIJGEQAU-UHFFFAOYSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@]1(O)C(=O)NC[C@@H]1c1ccccc1 143267036 573742003 /nfs/dbraw/zinc/74/20/03/573742003.db2.gz AZJQDLHWXVXQMG-KOLCDFICSA-N 0 0 191.230 0.651 10 0 ACAERN CNCc1nnc([C@@H]2OCC[C@@H]2C)o1 125011233 573742024 /nfs/dbraw/zinc/74/20/24/573742024.db2.gz SWLHZORYBKKBAY-POYBYMJQSA-N 0 0 197.238 0.887 10 0 ACAERN OCC[C@@H](O)COc1cccnc1 258103535 573742033 /nfs/dbraw/zinc/74/20/33/573742033.db2.gz KLXXOKXVWUHZRF-MRVPVSSYSA-N 0 0 183.207 0.204 10 0 ACAERN C1CO[C@@H](CNc2nnns2)C1 223504414 573742043 /nfs/dbraw/zinc/74/20/43/573742043.db2.gz NHICXWDWLLSJDE-RXMQYKEDSA-N 0 0 186.240 0.524 10 0 ACAERN Cc1ccc2c(c1)NC(=O)[C@@H](O)O2 238502219 573742415 /nfs/dbraw/zinc/74/24/15/573742415.db2.gz WMEFLPGMUZWSCT-VIFPVBQESA-N 0 0 179.175 0.644 10 0 ACAERN COC(=O)[C@@H](C)NC1CC=CC1 131043564 573742085 /nfs/dbraw/zinc/74/20/85/573742085.db2.gz PVEDEBPAZOUSOI-SSDOTTSWSA-N 0 0 169.224 0.856 10 0 ACAERN NC(=O)[C@H]1CNc2c(O)cccc2C1 257859141 573742420 /nfs/dbraw/zinc/74/24/20/573742420.db2.gz QNPSIZNETXICAD-SSDOTTSWSA-N 0 0 192.218 0.462 10 0 ACAERN C[C@@H]1CNC(=O)[C@H](C(F)(F)F)N1 108294281 573742129 /nfs/dbraw/zinc/74/21/29/573742129.db2.gz QCZLHJPSYRUQKD-QWWZWVQMSA-N 0 0 182.145 0.025 10 0 ACAERN Nc1ncnc2cc(C3CC3)nn12 108290994 573742167 /nfs/dbraw/zinc/74/21/67/573742167.db2.gz HHKDPBSXSQYFMQ-UHFFFAOYSA-N 0 0 175.195 0.584 10 0 ACAERN COc1ccc2[nH]c(=NN)[nH]c2c1 75948835 573742171 /nfs/dbraw/zinc/74/21/71/573742171.db2.gz PUDOJOGZPSCHRY-UHFFFAOYSA-N 0 0 178.195 0.857 10 0 ACAERN CC[C@H](NN)C(C)(C)S(C)(=O)=O 126914171 573742172 /nfs/dbraw/zinc/74/21/72/573742172.db2.gz BRABETOQKKEPQG-LURJTMIESA-N 0 0 194.300 0.052 10 0 ACAERN COCCCC[NH+]1CC(C(=O)[O-])C1 131033758 573742178 /nfs/dbraw/zinc/74/21/78/573742178.db2.gz FNDYFLUTKCWSEE-UHFFFAOYSA-N 0 0 187.239 0.429 10 0 ACAERN CCN1CCC[C@H]1c1nc(CN)no1 258115148 573742215 /nfs/dbraw/zinc/74/22/15/573742215.db2.gz SWWNDWJNTIELRL-ZETCQYMHSA-N 0 0 196.254 0.685 10 0 ACAERN C[C@H]1CN[C@@H](C(F)(F)F)C(=O)N1 108294279 573742218 /nfs/dbraw/zinc/74/22/18/573742218.db2.gz NHZRWIWTSWFGQX-IUYQGCFVSA-N 0 0 182.145 0.025 10 0 ACAERN OCCn1ncc2c1CCCC2 75945162 573742223 /nfs/dbraw/zinc/74/22/23/573742223.db2.gz ULBWZRVCMOCPFU-UHFFFAOYSA-N 0 0 166.224 0.754 10 0 ACAERN Cc1nccn1-c1nc(Cl)n[nH]1 238500256 573742233 /nfs/dbraw/zinc/74/22/33/573742233.db2.gz VJORLUVUONJVPC-UHFFFAOYSA-N 0 0 183.602 0.952 10 0 ACAERN C[C@@H]1CC2=C(CCC(=O)N2)[C@H](O)C1 238502417 573742295 /nfs/dbraw/zinc/74/22/95/573742295.db2.gz CQZJJARATVXBFM-HZGVNTEJSA-N 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154.169 0.156 10 0 ACAERN C/C=C1\[C@@H](CCO)C=C[C@H]1O 238075651 573743591 /nfs/dbraw/zinc/74/35/91/573743591.db2.gz YVUIVTMLGJYYJQ-IUXJGCNLSA-N 0 0 154.209 0.862 10 0 ACAERN CC(C)c1nc2[nH]nc(N)c2c(=O)[nH]1 108302807 573743595 /nfs/dbraw/zinc/74/35/95/573743595.db2.gz CESVJNMYWCOVNI-UHFFFAOYSA-N 0 0 193.210 0.764 10 0 ACAERN C[C@@]1(CO)CCS(=O)(=O)C[C@H]1F 257860915 573743600 /nfs/dbraw/zinc/74/36/00/573743600.db2.gz QXRMFNIZHBEXAQ-RQJHMYQMSA-N 0 0 196.243 0.142 10 0 ACAERN C[C@@H]1O[C@H](C)[C@@H](C)C1=O 238501266 573743620 /nfs/dbraw/zinc/74/36/20/573743620.db2.gz JAZWMVLPGJDCAC-PBXRRBTRSA-N 0 0 128.171 0.999 10 0 ACAERN COC(=O)[C@](N)(CF)C1CC1 258419997 573743637 /nfs/dbraw/zinc/74/36/37/573743637.db2.gz BWHPXBKTLQWJIG-ZETCQYMHSA-N 0 0 161.176 0.236 10 0 ACAERN COC[C@H](C)[C@H](C)Nc1n[nH]c(N)n1 308697716 573743723 /nfs/dbraw/zinc/74/37/23/573743723.db2.gz UDFLUFUXFYVYAT-WDSKDSINSA-N 0 0 199.258 0.470 10 0 ACAERN O=C([O-])[C@]1(F)CC[NH+]2CCC1CC2 108299372 573743783 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/nfs/dbraw/zinc/74/40/01/573744001.db2.gz AJGFBPXZNSDBGT-UHFFFAOYSA-N 0 0 190.984 0.278 10 0 ACAERN [NH3+]CC[C@@H]1C[C@H]1C(=O)[O-] 257861031 573744002 /nfs/dbraw/zinc/74/40/02/573744002.db2.gz VJKYXMYGVKDGTL-RFZPGFLSSA-N 0 0 129.159 0.056 10 0 ACAERN CCn1c([C@H]2CCOC2)c(N)[nH]c1=O 87024869 573744024 /nfs/dbraw/zinc/74/40/24/573744024.db2.gz DLWJBSBGUGUAEF-BQBZGAKWSA-N 0 0 197.238 0.414 10 0 ACAERN CCSCC(=O)NC[C@H](C)O 257861226 573744027 /nfs/dbraw/zinc/74/40/27/573744027.db2.gz BOMWQLFYPPFHPY-LURJTMIESA-N 0 0 177.269 0.237 10 0 ACAERN C[C@]1(c2ccccc2)CNC(=O)CN1 108300933 573744031 /nfs/dbraw/zinc/74/40/31/573744031.db2.gz PMGFWYPBSUOUAU-LLVKDONJSA-N 0 0 190.246 0.621 10 0 ACAERN C[C@]1(CO)CCS(=O)(=O)C[C@@H]1F 257860913 573744034 /nfs/dbraw/zinc/74/40/34/573744034.db2.gz QXRMFNIZHBEXAQ-NKWVEPMBSA-N 0 0 196.243 0.142 10 0 ACAERN CC(=O)c1cnc2c(c1)NC(=O)CO2 238075697 573744042 /nfs/dbraw/zinc/74/40/42/573744042.db2.gz YWTGPRBZLDCWFE-UHFFFAOYSA-N 0 0 192.174 0.615 10 0 ACAERN COCCOC[C@H]1OCC[C@H]1CO 393560842 573744044 /nfs/dbraw/zinc/74/40/44/573744044.db2.gz AMVKPDQFVFUCQE-DTWKUNHWSA-N 0 0 190.239 0.047 10 0 ACAERN CC(=O)[C@H]1CCC[C@](C)(O)O1 238076350 573744101 /nfs/dbraw/zinc/74/41/01/573744101.db2.gz VPKDWNALKWBTLX-HTQZYQBOSA-N 0 0 158.197 0.853 10 0 ACAERN C[S@@](=O)c1c[nH]c(=O)c(F)c1 238500632 573744146 /nfs/dbraw/zinc/74/41/46/573744146.db2.gz ONRDOLBHINIXBR-LLVKDONJSA-N 0 0 175.184 0.664 10 0 ACAERN CC(=O)O[C@@H]1C=C[C@@H]2C=C[C@@H]2[C@@H]1O 238075803 573744151 /nfs/dbraw/zinc/74/41/51/573744151.db2.gz IMUALZXBYTVVTK-QEYWKRMJSA-N 0 0 180.203 0.651 10 0 ACAERN C[S@@](=O)c1nccc(C=O)n1 238500948 573744155 /nfs/dbraw/zinc/74/41/55/573744155.db2.gz XAAWHRGCIUVTEJ-LLVKDONJSA-N 0 0 170.193 0.027 10 0 ACAERN Cc1c[nH]c(=O)n1-c1cccnc1 144853837 573744174 /nfs/dbraw/zinc/74/41/74/573744174.db2.gz JUNDXDRICGDRJI-UHFFFAOYSA-N 0 0 175.191 0.869 10 0 ACAERN C/C=C1/[C@H](O)C=C[C@H]1CCO 238075683 573744199 /nfs/dbraw/zinc/74/41/99/573744199.db2.gz 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171.240 0.783 10 0 ACAERN NCc1nc(C[C@H]2CCCS2)no1 258120352 573759002 /nfs/dbraw/zinc/75/90/02/573759002.db2.gz UAHJAEHSDVHZGG-ZCFIWIBFSA-N 0 0 199.279 0.966 10 0 ACAERN Cc1nc(C(N)=O)c(=O)[nH]c1Cl 238506223 573759015 /nfs/dbraw/zinc/75/90/15/573759015.db2.gz VAXXSEGZCPZKAK-UHFFFAOYSA-N 0 0 187.586 0.243 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H](C2CC2)C1 108331473 573759069 /nfs/dbraw/zinc/75/90/69/573759069.db2.gz SSXWYFNANOJCSC-BQBZGAKWSA-N 0 0 155.197 0.459 10 0 ACAERN COC(=O)C[C@@](C)(O)c1cnn(C)c1 259564965 573759033 /nfs/dbraw/zinc/75/90/33/573759033.db2.gz CRTYIYQRHJXULJ-SECBINFHSA-N 0 0 198.222 0.191 10 0 ACAERN c1nnn2c1NCCC2 257866778 573759134 /nfs/dbraw/zinc/75/91/34/573759134.db2.gz XHTUBRHNRFTQDQ-UHFFFAOYSA-N 0 0 124.147 0.094 10 0 ACAERN Cc1cc(=O)[nH]c(C=O)n1 108331075 573759215 /nfs/dbraw/zinc/75/92/15/573759215.db2.gz FDNHKCUZQTUZLL-UHFFFAOYSA-N 0 0 138.126 0.303 10 0 ACAERN CCn1ncc(COC)c1N 257866178 573759251 /nfs/dbraw/zinc/75/92/51/573759251.db2.gz DGJJOSHQTVJJRQ-UHFFFAOYSA-N 0 0 155.201 0.632 10 0 ACAERN Cc1ccc(NC(=O)CO)o1 258911853 573759274 /nfs/dbraw/zinc/75/92/74/573759274.db2.gz SXKDJGHXGGBAAF-UHFFFAOYSA-N 0 0 155.153 0.519 10 0 ACAERN CN1CCN[C@H](C(=O)c2ccc[nH]2)C1 259182798 573759292 /nfs/dbraw/zinc/75/92/92/573759292.db2.gz NHTRPECPWAKMAG-VIFPVBQESA-N 0 0 193.250 0.101 10 0 ACAERN CC[C@@H](C)N1C(=O)COC[C@@H]1CO 259183185 573759375 /nfs/dbraw/zinc/75/93/75/573759375.db2.gz DOPSVCWAFTZUTI-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@H](O)CN1CC[C@H](C)C1=O 108331833 573759406 /nfs/dbraw/zinc/75/94/06/573759406.db2.gz UEMPCCGOBNTSQM-BQBZGAKWSA-N 0 0 157.213 0.236 10 0 ACAERN O=C1COC(=O)C1(Cl)Cl 238506027 573759475 /nfs/dbraw/zinc/75/94/75/573759475.db2.gz TXSHJWKHPTYCEA-UHFFFAOYSA-N 0 0 168.963 0.286 10 0 ACAERN CC(=O)C(=O)N(C)Cc1cccnc1 258911310 573759567 /nfs/dbraw/zinc/75/95/67/573759567.db2.gz JLIUBQNDNFRNDU-UHFFFAOYSA-N 0 0 192.218 0.629 10 0 ACAERN Cc1cccnc1C[C@@](C)([NH3+])C(=O)[O-] 238506535 573759571 /nfs/dbraw/zinc/75/95/71/573759571.db2.gz ILXBAXRXFLTYON-SNVBAGLBSA-N 0 0 194.234 0.735 10 0 ACAERN NCc1nc(C[C@@H]2CCCS2)no1 258120351 573759620 /nfs/dbraw/zinc/75/96/20/573759620.db2.gz UAHJAEHSDVHZGG-LURJTMIESA-N 0 0 199.279 0.966 10 0 ACAERN CCOCC1=CN=CS1(=O)=O 258116953 573759632 /nfs/dbraw/zinc/75/96/32/573759632.db2.gz JLQOJDRUXXUZGM-UHFFFAOYSA-N 0 0 175.209 0.321 10 0 ACAERN O[C@@H]1CCc2nnc(C3CCC3)n2C1 258116978 573759641 /nfs/dbraw/zinc/75/96/41/573759641.db2.gz GKKLWEHOFPOGRR-MRVPVSSYSA-N 0 0 193.250 0.853 10 0 ACAERN CC(=O)CN1C[C@H]2C[C@H]2C1=O 108331350 573759702 /nfs/dbraw/zinc/75/97/02/573759702.db2.gz LXSSTMAOZLLZFY-RNFRBKRXSA-N 0 0 153.181 0.054 10 0 ACAERN O=C1CN([C@H]2CC=CCC2)C(=O)CN1 84080733 573759731 /nfs/dbraw/zinc/75/97/31/573759731.db2.gz LNMFAWFFOLWZLW-QMMMGPOBSA-N 0 0 194.234 0.054 10 0 ACAERN Nc1nc(Cl)cc2ccnn12 258120360 573759745 /nfs/dbraw/zinc/75/97/45/573759745.db2.gz ZZCVLCUHMYWZAS-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN CCn1nc(C[NH3+])cc1C(=O)[O-] 257867439 573759759 /nfs/dbraw/zinc/75/97/59/573759759.db2.gz DMKZFDXGOGUGHW-UHFFFAOYSA-N 0 0 169.184 0.060 10 0 ACAERN [NH3+]CNCc1ccc2ncoc2c1 258910167 573759760 /nfs/dbraw/zinc/75/97/60/573759760.db2.gz PGFOHVWQFWNUFH-UHFFFAOYSA-N 0 0 177.207 0.834 10 0 ACAERN [NH3+][C@@H](c1ccncc1)C1(C(=O)[O-])CC1 259564829 573759779 /nfs/dbraw/zinc/75/97/79/573759779.db2.gz VHGSBJHNXRMSMM-QMMMGPOBSA-N 0 0 192.218 0.946 10 0 ACAERN CCS(=O)(=O)c1nc(C)cn1C 257866439 573759780 /nfs/dbraw/zinc/75/97/80/573759780.db2.gz HBOIBOFLLROZDI-UHFFFAOYSA-N 0 0 188.252 0.522 10 0 ACAERN [NH3+][C@H](CCNc1cc[nH]c1)C(=O)[O-] 258910213 573759910 /nfs/dbraw/zinc/75/99/10/573759910.db2.gz LZYAYMRNMXATKG-SSDOTTSWSA-N 0 0 183.211 0.229 10 0 ACAERN CCNC(=O)n1scc(C)c1=O 143468296 573761400 /nfs/dbraw/zinc/76/14/00/573761400.db2.gz VRPSVJMNHMAUTA-UHFFFAOYSA-N 0 0 186.236 0.796 10 0 ACAERN CC(=O)NCCN1CCCCCC1=O 238088401 573762932 /nfs/dbraw/zinc/76/29/32/573762932.db2.gz WWAHGJZFYWRTHG-UHFFFAOYSA-N 0 0 198.266 0.525 10 0 ACAERN CC(=O)CN1C[C@H]2CC[C@@H]2C1=O 108332300 573760695 /nfs/dbraw/zinc/76/06/95/573760695.db2.gz ZRULKPMWGABCPR-SFYZADRCSA-N 0 0 167.208 0.444 10 0 ACAERN O=C1CCN([C@@H]2CC=CCC2)C1=O 84068028 573760714 /nfs/dbraw/zinc/76/07/14/573760714.db2.gz HMUMJEDYDYFVMK-MRVPVSSYSA-N 0 0 179.219 0.897 10 0 ACAERN C[C@]12CCCC(=O)[C@H]1C(=O)NC(=O)C2 238506646 573760752 /nfs/dbraw/zinc/76/07/52/573760752.db2.gz KXWDOUAKXVARKJ-WCBMZHEXSA-N 0 0 195.218 0.408 10 0 ACAERN CN(C)C(=O)c1ccnc(CO)c1 258917151 573760759 /nfs/dbraw/zinc/76/07/59/573760759.db2.gz IDHWBXPVVKTKSK-UHFFFAOYSA-N 0 0 180.207 0.276 10 0 ACAERN C[S@](=O)c1c(N)cccc1N 238506368 573760786 /nfs/dbraw/zinc/76/07/86/573760786.db2.gz STKANDZDRANBLJ-NSHDSACASA-N 0 0 170.237 0.588 10 0 ACAERN Cn1cc(N)c2c(N)cccc2c1=O 238505452 573760835 /nfs/dbraw/zinc/76/08/35/573760835.db2.gz QDOXZYWKJNMYHT-UHFFFAOYSA-N 0 0 189.218 0.703 10 0 ACAERN C[S@](=O)c1cc(F)c(N)cn1 238506566 573760846 /nfs/dbraw/zinc/76/08/46/573760846.db2.gz RVWGDLVNSINDLB-NSHDSACASA-N 0 0 174.200 0.540 10 0 ACAERN Nc1nn(-c2cncnc2)cc1Cl 84082187 573760876 /nfs/dbraw/zinc/76/08/76/573760876.db2.gz AEESIDZVTWJGOD-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN OCCc1noc([C@H]2CCCO2)n1 258122503 573760920 /nfs/dbraw/zinc/76/09/20/573760920.db2.gz UEKDDBAMDJMRQS-ZCFIWIBFSA-N 0 0 184.195 0.456 10 0 ACAERN CCOCc1cnn(C)c1N 257869636 573761034 /nfs/dbraw/zinc/76/10/34/573761034.db2.gz DYFUOYWELAAGRK-UHFFFAOYSA-N 0 0 155.201 0.539 10 0 ACAERN C[S@](=O)c1cncc(O)c1 238508261 573763536 /nfs/dbraw/zinc/76/35/36/573763536.db2.gz MNIFQVOWIYZUES-JTQLQIEISA-N 0 0 157.194 0.525 10 0 ACAERN CC(=O)NCC[C@@H]1CCC(=O)C1 238091027 573761056 /nfs/dbraw/zinc/76/10/56/573761056.db2.gz WLLOHUAVYGEIRC-QMMMGPOBSA-N 0 0 169.224 0.882 10 0 ACAERN C[C@H](O)CCN1CC[C@@H](C)C1=O 108333740 573761073 /nfs/dbraw/zinc/76/10/73/573761073.db2.gz QZIVGDKDLQNIHE-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN CC(=O)c1nc(C2CC2)nn1C 108332077 573761108 /nfs/dbraw/zinc/76/11/08/573761108.db2.gz ACDYXABAZLHVJI-UHFFFAOYSA-N 0 0 165.196 0.895 10 0 ACAERN C[NH+](C)Cc1sncc1C(=O)[O-] 257868509 573761112 /nfs/dbraw/zinc/76/11/12/573761112.db2.gz DRMDDRUVVSKBCT-UHFFFAOYSA-N 0 0 186.236 0.903 10 0 ACAERN CC(=O)CN1CC[C@H]2C[C@H]2C1=O 108332294 573761139 /nfs/dbraw/zinc/76/11/39/573761139.db2.gz SEKDWSDMDACBRY-JGVFFNPUSA-N 0 0 167.208 0.444 10 0 ACAERN CC(=O)Nc1ccc([S@](N)=O)cc1 238087316 573761173 /nfs/dbraw/zinc/76/11/73/573761173.db2.gz RYRCESJMACOFCF-CYBMUJFWSA-N 0 0 198.247 0.626 10 0 ACAERN O=c1c2c([n-]n1C1CC1)C[NH2+]C2 258423942 573761201 /nfs/dbraw/zinc/76/12/01/573761201.db2.gz CETJEMXCRVAKME-UHFFFAOYSA-N 0 0 165.196 0.527 10 0 ACAERN O=C1CCCN(Cc2ccco2)C1=O 259184564 573761206 /nfs/dbraw/zinc/76/12/06/573761206.db2.gz BHJBMAGXNQISDO-UHFFFAOYSA-N 0 0 193.202 0.971 10 0 ACAERN O=C1C[C@H](O)CN1[C@@H]1CC=CCC1 84080620 573761212 /nfs/dbraw/zinc/76/12/12/573761212.db2.gz SCUWMOKKNKYOOG-BDAKNGLRSA-N 0 0 181.235 0.688 10 0 ACAERN CC(=O)O[C@H](CO)C(C)(C)C 238086859 573761228 /nfs/dbraw/zinc/76/12/28/573761228.db2.gz ICCMEEKUXPCEPM-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@H](O)CN1CCC(C)(C)C1=O 108333730 573761229 /nfs/dbraw/zinc/76/12/29/573761229.db2.gz DWMLHJSLAWYUBV-ZETCQYMHSA-N 0 0 171.240 0.626 10 0 ACAERN OC[C@@H]1CN[C@@H](C(F)(F)F)C1 108332705 573761235 /nfs/dbraw/zinc/76/12/35/573761235.db2.gz SCWVUOFCDYWBPY-CRCLSJGQSA-N 0 0 169.146 0.519 10 0 ACAERN C[C@@H](O)CN1CC[C@@H](C)CC1=O 108333702 573761288 /nfs/dbraw/zinc/76/12/88/573761288.db2.gz LTXYZSZOTRAEQB-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN CC[N@@H+]1CC[C@@H](Cc2nc(=O)o[n-]2)C1 258122487 573761305 /nfs/dbraw/zinc/76/13/05/573761305.db2.gz UDYWRPMYMVIROF-ZETCQYMHSA-N 0 0 197.238 0.660 10 0 ACAERN CC(C)[C@H]1CNNC(=O)O1 258423855 573761319 /nfs/dbraw/zinc/76/13/19/573761319.db2.gz CDLWIXUWNZQGHO-RXMQYKEDSA-N 0 0 144.174 0.255 10 0 ACAERN CC(=O)CN1CC[C@@H](C)CC1=O 108332783 573761350 /nfs/dbraw/zinc/76/13/50/573761350.db2.gz CIGPOPKWZMTUSQ-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN CC[NH2+]Cc1cnn(CC)c1C(=O)[O-] 257868489 573761353 /nfs/dbraw/zinc/76/13/53/573761353.db2.gz DQJPGRYTYSBROO-UHFFFAOYSA-N 0 0 197.238 0.711 10 0 ACAERN CCn1cnc([C@H](O)[C@H](O)C2CC2)c1 393668768 573761477 /nfs/dbraw/zinc/76/14/77/573761477.db2.gz BDBHATOEIIXKMF-ZJUUUORDSA-N 0 0 196.250 0.707 10 0 ACAERN CC(=O)CN1CCCN(C)C1=O 108333105 573761513 /nfs/dbraw/zinc/76/15/13/573761513.db2.gz PTWGGMLOPGIIRQ-UHFFFAOYSA-N 0 0 170.212 0.333 10 0 ACAERN C[C@]12C[C@@H]3CCN(C(=O)NC1=O)[C@@H]32 238506820 573761519 /nfs/dbraw/zinc/76/15/19/573761519.db2.gz BUKPXYZTZJXALB-ATVXKPNKSA-N 0 0 180.207 0.337 10 0 ACAERN CC(C)[C@@H]1[NH2+]C[C@@H]1C(=O)[O-] 258423954 573761542 /nfs/dbraw/zinc/76/15/42/573761542.db2.gz CEYDMJMKTWOWJG-WDSKDSINSA-N 0 0 143.186 0.315 10 0 ACAERN CC(=O)O[C@H]1CC(C)(C)NC1=O 238091105 573761553 /nfs/dbraw/zinc/76/15/53/573761553.db2.gz AVUPUAAUOHRERW-LURJTMIESA-N 0 0 171.196 0.217 10 0 ACAERN Cc1ccc(N)c(-c2nncn2N)c1 238508157 573761561 /nfs/dbraw/zinc/76/15/61/573761561.db2.gz CYVXQOBHABJAQO-UHFFFAOYSA-N 0 0 189.222 0.550 10 0 ACAERN C=C=C(C)[C@H]1NC(=O)C[C@@H]1OC(C)=O 238090596 573761562 /nfs/dbraw/zinc/76/15/62/573761562.db2.gz UVXNIMFDGNSXGE-WCBMZHEXSA-N 0 0 195.218 0.538 10 0 ACAERN C[S@](=O)c1ccnc(N)c1F 238507918 573761571 /nfs/dbraw/zinc/76/15/71/573761571.db2.gz KBPDDWZJSOWMFF-NSHDSACASA-N 0 0 174.200 0.540 10 0 ACAERN NN[C@H](C[C@@H]1CCOC1)C1=COCC1 308710412 573761599 /nfs/dbraw/zinc/76/15/99/573761599.db2.gz YKJKUZYXLWDUHX-WCBMZHEXSA-N 0 0 198.266 0.549 10 0 ACAERN CC[NH2+]Cc1ncc(C(=O)[O-])n1C 257869537 573761675 /nfs/dbraw/zinc/76/16/75/573761675.db2.gz HTXGDNKBCMZLEJ-UHFFFAOYSA-N 0 0 183.211 0.228 10 0 ACAERN CC(C)c1c[nH]c(C2(CO)COC2)n1 259184563 573761639 /nfs/dbraw/zinc/76/16/39/573761639.db2.gz WLAHSZQXBGYPQY-UHFFFAOYSA-N 0 0 196.250 0.793 10 0 ACAERN CC(C(N)=O)(C(N)=O)C1=CCCCC1 238087901 573761648 /nfs/dbraw/zinc/76/16/48/573761648.db2.gz WMLSTPFJJMUVBC-UHFFFAOYSA-N 0 0 196.250 0.464 10 0 ACAERN CC[C@@H]([NH2+]CC1(O)CCC1)C(=O)[O-] 131123819 573761691 /nfs/dbraw/zinc/76/16/91/573761691.db2.gz DHYWYKFAEQOGME-SSDOTTSWSA-N 0 0 187.239 0.354 10 0 ACAERN CN=c1nc(NC)ss1 238087351 573761714 /nfs/dbraw/zinc/76/17/14/573761714.db2.gz CYRHTRYEOMKXBK-UHFFFAOYSA-N 0 0 161.255 0.199 10 0 ACAERN CNC(=O)c1cnsc1N 257868484 573761715 /nfs/dbraw/zinc/76/17/15/573761715.db2.gz DQHFZWNLTKAELT-UHFFFAOYSA-N 0 0 157.198 0.085 10 0 ACAERN CC[C@H]([NH2+]CC1(O)CCC1)C(=O)[O-] 131123629 573761718 /nfs/dbraw/zinc/76/17/18/573761718.db2.gz DHYWYKFAEQOGME-ZETCQYMHSA-N 0 0 187.239 0.354 10 0 ACAERN CC(=O)CC(C)(C)n1ccnn1 238087270 573761722 /nfs/dbraw/zinc/76/17/22/573761722.db2.gz IPURKXFULJFINS-UHFFFAOYSA-N 0 0 167.212 0.992 10 0 ACAERN C[C@H](O)CN1CC[C@@H]2C[C@@H]2C1=O 108332801 573761735 /nfs/dbraw/zinc/76/17/35/573761735.db2.gz FGRKDYUPHBDMKX-RNJXMRFFSA-N 0 0 169.224 0.236 10 0 ACAERN CC(=O)Nc1cccc(F)c1C(N)=O 238088636 573761746 /nfs/dbraw/zinc/76/17/46/573761746.db2.gz DCSXTMFVSNZKAI-UHFFFAOYSA-N 0 0 196.181 0.883 10 0 ACAERN Cn1ccc(C(=O)NC2CC2)c1N 257868645 573761755 /nfs/dbraw/zinc/76/17/55/573761755.db2.gz DVWROCOYMUMLGT-UHFFFAOYSA-N 0 0 179.223 0.500 10 0 ACAERN CC(=O)CN1CC[C@@H]2C[C@@H]2C1=O 108332287 573763565 /nfs/dbraw/zinc/76/35/65/573763565.db2.gz SEKDWSDMDACBRY-SFYZADRCSA-N 0 0 167.208 0.444 10 0 ACAERN CC(=O)CCN1C(=O)OC[C@@H]1C 108333555 573761774 /nfs/dbraw/zinc/76/17/74/573761774.db2.gz XSPPPHXKYHXLHS-LURJTMIESA-N 0 0 171.196 0.806 10 0 ACAERN CC(=O)CN1CCC(C)(C)C1=O 108332814 573761786 /nfs/dbraw/zinc/76/17/86/573761786.db2.gz XHELEHQLICFLAU-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN CC(=O)CCN1C(=O)OC[C@H]1C 108333553 573761806 /nfs/dbraw/zinc/76/18/06/573761806.db2.gz XSPPPHXKYHXLHS-ZCFIWIBFSA-N 0 0 171.196 0.806 10 0 ACAERN C[NH2+]C[C@H](F)CC(=O)[O-] 257869087 573761819 /nfs/dbraw/zinc/76/18/19/573761819.db2.gz XSMAQURVNLAJHC-SCSAIBSYSA-N 0 0 135.138 0.019 10 0 ACAERN CC(=O)CN1C(=O)CCC[C@H]1C 108332795 573761851 /nfs/dbraw/zinc/76/18/51/573761851.db2.gz INWNREYFFOIYRG-SSDOTTSWSA-N 0 0 169.224 0.976 10 0 ACAERN CC(C)[C@H]1[NH2+]C[C@@H]1C(=O)[O-] 258423948 573761854 /nfs/dbraw/zinc/76/18/54/573761854.db2.gz CEYDMJMKTWOWJG-NTSWFWBYSA-N 0 0 143.186 0.315 10 0 ACAERN CC(=O)N[C@H]1CC[C@@H](O)O[C@@H]1C 238508252 573761865 /nfs/dbraw/zinc/76/18/65/573761865.db2.gz YGVZYUVZHOBWAE-DTLFHODZSA-N 0 0 173.212 0.008 10 0 ACAERN CC(=O)CN1CCN(C)C[C@H]1C 108333294 573761887 /nfs/dbraw/zinc/76/18/87/573761887.db2.gz FTBHBVMZXDUFNC-MRVPVSSYSA-N 0 0 170.256 0.211 10 0 ACAERN CC(=O)[C@H]1O[C@H]1CCCO 238087056 573761935 /nfs/dbraw/zinc/76/19/35/573761935.db2.gz CBDCXVFEAVGIME-NKWVEPMBSA-N 0 0 144.170 0.115 10 0 ACAERN CC(C)(C)N1N=C([O-])C(C[NH3+])C1=O 257870091 573761965 /nfs/dbraw/zinc/76/19/65/573761965.db2.gz IGNBZAKNWZNMLU-UHFFFAOYSA-N 0 0 185.227 0.508 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])C[C@@H]1C1CC1 108332747 573761996 /nfs/dbraw/zinc/76/19/96/573761996.db2.gz ZUBSFJMXTAPAMO-HTQZYQBOSA-N 0 0 169.224 0.801 10 0 ACAERN O=Cc1nc(C2CC2)cc(=O)[nH]1 108332042 573762022 /nfs/dbraw/zinc/76/20/22/573762022.db2.gz PADYHLFIAFBTBA-UHFFFAOYSA-N 0 0 164.164 0.872 10 0 ACAERN NCC(F)(F)C1(O)CCSCC1 257869056 573762033 /nfs/dbraw/zinc/76/20/33/573762033.db2.gz SRFMXRXICUFXEZ-UHFFFAOYSA-N 0 0 197.250 0.839 10 0 ACAERN Cn1nc(C2CCC2)nc1C=O 108332073 573762044 /nfs/dbraw/zinc/76/20/44/573762044.db2.gz DKRWWJGMTYKTRV-UHFFFAOYSA-N 0 0 165.196 0.895 10 0 ACAERN O=Cc1nc2ccccc2n1CCO 76080936 573762046 /nfs/dbraw/zinc/76/20/46/573762046.db2.gz BDOWVRLTQKQNHD-UHFFFAOYSA-N 0 0 190.202 0.841 10 0 ACAERN Cc1nc2c(n1C)CC[C@H](O)C2 76089450 573762059 /nfs/dbraw/zinc/76/20/59/573762059.db2.gz RULAZOVVNCINFM-ZETCQYMHSA-N 0 0 166.224 0.578 10 0 ACAERN CC(=O)CN1CC[C@H](C)CC1=O 108332786 573762064 /nfs/dbraw/zinc/76/20/64/573762064.db2.gz CIGPOPKWZMTUSQ-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN C[S@](=O)c1c[nH]c(=O)c(F)c1 238508183 573762072 /nfs/dbraw/zinc/76/20/72/573762072.db2.gz ONRDOLBHINIXBR-NSHDSACASA-N 0 0 175.184 0.664 10 0 ACAERN CCCOCCNc1cc(N)ncn1 715008724 573762084 /nfs/dbraw/zinc/76/20/84/573762084.db2.gz MBYHGRXYDUFZRV-UHFFFAOYSA-N 0 0 196.254 0.897 10 0 ACAERN C[C@H](O)CN1C[C@@H]2CC[C@@H]2C1=O 108332827 573762108 /nfs/dbraw/zinc/76/21/08/573762108.db2.gz BTJPYSGRUXQAPW-FXQIFTODSA-N 0 0 169.224 0.236 10 0 ACAERN CN(C)Cc1c[nH]c(C(=O)[O-])n1 258123370 573762120 /nfs/dbraw/zinc/76/21/20/573762120.db2.gz JQYAMOSQLBJGJS-UHFFFAOYSA-N 0 0 169.184 0.170 10 0 ACAERN CC(C)(Br)C(O)O 238088683 573762124 /nfs/dbraw/zinc/76/21/24/573762124.db2.gz AJTLHXGVALMBOB-UHFFFAOYSA-N 0 0 169.018 0.471 10 0 ACAERN O=C1C[C@@H](O)CN1[C@@H]1CC=CCC1 84080618 573762125 /nfs/dbraw/zinc/76/21/25/573762125.db2.gz SCUWMOKKNKYOOG-RKDXNWHRSA-N 0 0 181.235 0.688 10 0 ACAERN O=Cc1cnc2n1CCC[C@H]2O 258423913 573762133 /nfs/dbraw/zinc/76/21/33/573762133.db2.gz CEJWNZPPWFIWCK-SSDOTTSWSA-N 0 0 166.180 0.523 10 0 ACAERN CC(=O)Nc1cccc2c(C)nnn12 238091164 573762138 /nfs/dbraw/zinc/76/21/38/573762138.db2.gz FZRKFFARLLOOLA-UHFFFAOYSA-N 0 0 190.206 0.996 10 0 ACAERN C[C@H]1CCN(C[C@@H](C)O)C(=O)C1 108333704 573762142 /nfs/dbraw/zinc/76/21/42/573762142.db2.gz LTXYZSZOTRAEQB-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN Nc1cnoc1C(=O)N1CCCCC1 258122620 573762164 /nfs/dbraw/zinc/76/21/64/573762164.db2.gz MUCWELCITPCZEJ-UHFFFAOYSA-N 0 0 195.222 0.883 10 0 ACAERN C[S@](=O)c1cc[nH]c(=O)c1F 238507960 573762178 /nfs/dbraw/zinc/76/21/78/573762178.db2.gz URJBEBFKVJLBII-NSHDSACASA-N 0 0 175.184 0.664 10 0 ACAERN C/C=C\[C@H](OC)[C@H](O)[C@H](C)O 393561999 573762235 /nfs/dbraw/zinc/76/22/35/573762235.db2.gz LWEONOORUHCCFM-PCRKUMQBSA-N 0 0 160.213 0.319 10 0 ACAERN CCC(C)(C)OC[C@H](O)C(=O)OC 215874791 573762245 /nfs/dbraw/zinc/76/22/45/573762245.db2.gz YBSSPOQHSFYVKC-ZETCQYMHSA-N 0 0 190.239 0.726 10 0 ACAERN CCN1C(=O)[C@H]2C[C@H](O)CC[C@H]2C1=O 257868245 573763584 /nfs/dbraw/zinc/76/35/84/573763584.db2.gz SOTCGURPWQFWNP-PRJMDXOYSA-N 0 0 197.234 0.152 10 0 ACAERN O=Cc1cnc2n1CCC[C@@H]2O 258423917 573762268 /nfs/dbraw/zinc/76/22/68/573762268.db2.gz CEJWNZPPWFIWCK-ZETCQYMHSA-N 0 0 166.180 0.523 10 0 ACAERN CC(=O)NCC[C@@H]1CCCC1=O 238091071 573762275 /nfs/dbraw/zinc/76/22/75/573762275.db2.gz OMDHQRMTLYWZNP-QMMMGPOBSA-N 0 0 169.224 0.882 10 0 ACAERN CC(C)(C)N1C=C(C(N)=O)C(N)=CC1 238090124 573762278 /nfs/dbraw/zinc/76/22/78/573762278.db2.gz TWLGEIZSOFRUCZ-UHFFFAOYSA-N 0 0 195.266 0.312 10 0 ACAERN CC(=O)CN1C[C@H]2CC[C@H]2C1=O 108332304 573762285 /nfs/dbraw/zinc/76/22/85/573762285.db2.gz ZRULKPMWGABCPR-HTQZYQBOSA-N 0 0 167.208 0.444 10 0 ACAERN C[C@H](O)CN1CC2CC(C2)C1=O 108332778 573762295 /nfs/dbraw/zinc/76/22/95/573762295.db2.gz HXJCRFVXEPNWQP-KKMMWDRVSA-N 0 0 169.224 0.236 10 0 ACAERN COC(=O)[C@H]1C(C)(C)C12COC2 259620397 573762324 /nfs/dbraw/zinc/76/23/24/573762324.db2.gz NMIUMKWJZZZQLK-LURJTMIESA-N 0 0 170.208 0.832 10 0 ACAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])cnc1N 238507809 573762331 /nfs/dbraw/zinc/76/23/31/573762331.db2.gz JFELMCFXLPGVSY-ZCFIWIBFSA-N 0 0 181.195 0.057 10 0 ACAERN Cn1cnc(C(F)F)n1 98188157 573762337 /nfs/dbraw/zinc/76/23/37/573762337.db2.gz IQPCBYAVWDNQSW-UHFFFAOYSA-N 0 0 133.101 0.753 10 0 ACAERN CC(=O)C=C1CC(C)(C)NC(=O)N1 238088932 573762348 /nfs/dbraw/zinc/76/23/48/573762348.db2.gz OOMWNODMBMHKOS-UHFFFAOYSA-N 0 0 182.223 0.941 10 0 ACAERN [NH3+]C[C@@H]1CC=CC[C@@H]1C(=O)[O-] 257869024 573762365 /nfs/dbraw/zinc/76/23/65/573762365.db2.gz SPUFAAJRJAPNRQ-BQBZGAKWSA-N 0 0 155.197 0.612 10 0 ACAERN C[S@](=O)c1cc[nH]c(=O)c1 238507933 573762370 /nfs/dbraw/zinc/76/23/70/573762370.db2.gz YZQISORQYBVSNB-JTQLQIEISA-N 0 0 157.194 0.525 10 0 ACAERN C[C@@H](O)c1nc2cccc(F)c2n1N 76079535 573762454 /nfs/dbraw/zinc/76/24/54/573762454.db2.gz KFOVHNGCWQYCLO-RXMQYKEDSA-N 0 0 195.197 0.943 10 0 ACAERN O=C1CN([C@@H]2CC=CCC2)C(=O)CN1 84080732 573762466 /nfs/dbraw/zinc/76/24/66/573762466.db2.gz LNMFAWFFOLWZLW-MRVPVSSYSA-N 0 0 194.234 0.054 10 0 ACAERN CC(=O)CN1C[C@@H]2CC[C@H]2C1=O 108332302 573762474 /nfs/dbraw/zinc/76/24/74/573762474.db2.gz ZRULKPMWGABCPR-JGVFFNPUSA-N 0 0 167.208 0.444 10 0 ACAERN CC[NH2+][C@H](C)C1(O)CC(C(=O)[O-])C1 125057143 573762514 /nfs/dbraw/zinc/76/25/14/573762514.db2.gz GIWXDROFGVDTLS-SXJRXYEXSA-N 0 0 187.239 0.210 10 0 ACAERN C[C@H](O)CCN1C[C@@H]2C[C@@H]2C1=O 108332839 573762553 /nfs/dbraw/zinc/76/25/53/573762553.db2.gz NAIPTLXMYTXHON-FXQIFTODSA-N 0 0 169.224 0.236 10 0 ACAERN C[C@H](O)CCN1CCCOC1=O 108334480 573762563 /nfs/dbraw/zinc/76/25/63/573762563.db2.gz ZFSKJAGBCPNLJH-ZETCQYMHSA-N 0 0 173.212 0.600 10 0 ACAERN O=C1CN([C@H]2CC=CCC2)CC(=O)N1 84080609 573762568 /nfs/dbraw/zinc/76/25/68/573762568.db2.gz WZZRZZCWZSRAHV-QMMMGPOBSA-N 0 0 194.234 0.054 10 0 ACAERN Cc1ncsc1C[C@H](O)CO 238508181 573762578 /nfs/dbraw/zinc/76/25/78/573762578.db2.gz KIXIEMQYSFIFDQ-LURJTMIESA-N 0 0 173.237 0.347 10 0 ACAERN C[C@@H](O)CN1CCc2ncccc21 257870294 573762607 /nfs/dbraw/zinc/76/26/07/573762607.db2.gz AKCIFYIBVMITJJ-MRVPVSSYSA-N 0 0 178.235 0.825 10 0 ACAERN CCn1cnc([C@H](O)[C@@H](O)C2CC2)c1 393668764 573762632 /nfs/dbraw/zinc/76/26/32/573762632.db2.gz BDBHATOEIIXKMF-UWVGGRQHSA-N 0 0 196.250 0.707 10 0 ACAERN O=C1NC[C@@H](CC2CCOCC2)O1 258122298 573762666 /nfs/dbraw/zinc/76/26/66/573762666.db2.gz CMGRCVXWJQMLQD-MRVPVSSYSA-N 0 0 185.223 0.912 10 0 ACAERN CCn1cnc([C@@H](O)[C@@H](O)C2CC2)c1 393668766 573762704 /nfs/dbraw/zinc/76/27/04/573762704.db2.gz BDBHATOEIIXKMF-VHSXEESVSA-N 0 0 196.250 0.707 10 0 ACAERN Nc1cnn(-c2cncnc2)c1 84082178 573762730 /nfs/dbraw/zinc/76/27/30/573762730.db2.gz VJJWPRGJGMPTHL-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN C[N@@H+]1CCc2c(nc(Cl)[n-]c2=O)C1 258121612 573762753 /nfs/dbraw/zinc/76/27/53/573762753.db2.gz PLXRDXJFNZZMFD-UHFFFAOYSA-N 0 0 199.641 0.824 10 0 ACAERN C=C=C(C)[C@@H]1NC(=O)C[C@@H]1OC(C)=O 238090677 573763339 /nfs/dbraw/zinc/76/33/39/573763339.db2.gz UVXNIMFDGNSXGE-WPRPVWTQSA-N 0 0 195.218 0.538 10 0 ACAERN C[C@H]([NH3+])c1nccc(C(=O)[O-])n1 258423837 573762794 /nfs/dbraw/zinc/76/27/94/573762794.db2.gz CDDLNFYIGQKOQP-BYPYZUCNSA-N 0 0 167.168 0.195 10 0 ACAERN COCCC[C@H]1CNC(=O)O1 258122508 573762801 /nfs/dbraw/zinc/76/28/01/573762801.db2.gz CNSDTMPACZZEQX-LURJTMIESA-N 0 0 159.185 0.521 10 0 ACAERN OC1CSCCSC1 143436481 573762812 /nfs/dbraw/zinc/76/28/12/573762812.db2.gz XJPGLNWCRJNUJA-UHFFFAOYSA-N 0 0 150.268 0.827 10 0 ACAERN OC[C@H]1CN[C@@H](C(F)(F)F)C1 108332707 573762816 /nfs/dbraw/zinc/76/28/16/573762816.db2.gz SCWVUOFCDYWBPY-RFZPGFLSSA-N 0 0 169.146 0.519 10 0 ACAERN CCN1C(=O)[C@@H]2CC[C@H](O)C[C@H]2C1=O 257868984 573762822 /nfs/dbraw/zinc/76/28/22/573762822.db2.gz SOTCGURPWQFWNP-XLPZGREQSA-N 0 0 197.234 0.152 10 0 ACAERN CC[N@@H+]1CC[C@H](Cc2nc(=O)o[n-]2)C1 258122485 573762854 /nfs/dbraw/zinc/76/28/54/573762854.db2.gz UDYWRPMYMVIROF-SSDOTTSWSA-N 0 0 197.238 0.660 10 0 ACAERN OCNc1ccc2c(c1)CCO2 258919507 573762858 /nfs/dbraw/zinc/76/28/58/573762858.db2.gz NGWXLRUDSIRFQN-UHFFFAOYSA-N 0 0 165.192 0.983 10 0 ACAERN CCCOCCCN1CCC(=O)C1=O 131007405 573762866 /nfs/dbraw/zinc/76/28/66/573762866.db2.gz CCGJJKWRCVEDSP-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN C[C@H](O)[C@@H]1Cc2ccccc2N1N 143451408 573762867 /nfs/dbraw/zinc/76/28/67/573762867.db2.gz OBRFAZDWHSFHTO-XVKPBYJWSA-N 0 0 178.235 0.672 10 0 ACAERN OCc1nc(Cc2ccco2)no1 257869864 573762872 /nfs/dbraw/zinc/76/28/72/573762872.db2.gz AAAHWHGDKPWGDK-UHFFFAOYSA-N 0 0 180.163 0.746 10 0 ACAERN CCCOCCCN1C(=O)C=CC1=O 131017250 573762875 /nfs/dbraw/zinc/76/28/75/573762875.db2.gz TXZLFBJXYYMYSS-UHFFFAOYSA-N 0 0 197.234 0.728 10 0 ACAERN CCc1cc(=O)[nH]c(C(C)=O)n1 108332133 573762942 /nfs/dbraw/zinc/76/29/42/573762942.db2.gz FIGLBMYVADFUHW-UHFFFAOYSA-N 0 0 166.180 0.947 10 0 ACAERN CC1=CS(=O)(=O)C(CN(C)C)=N1 257868442 573762968 /nfs/dbraw/zinc/76/29/68/573762968.db2.gz HPLYNCLLMDKGDM-UHFFFAOYSA-N 0 0 188.252 0.236 10 0 ACAERN O=C1CN([C@@H]2CC=CCC2)CC(=O)N1 84080608 573762987 /nfs/dbraw/zinc/76/29/87/573762987.db2.gz WZZRZZCWZSRAHV-MRVPVSSYSA-N 0 0 194.234 0.054 10 0 ACAERN Cc1cc(N)ncc1[S@](C)=O 238508127 573763030 /nfs/dbraw/zinc/76/30/30/573763030.db2.gz IZGZKOAGKBTQDH-NSHDSACASA-N 0 0 170.237 0.710 10 0 ACAERN CC(=O)NCC[C@H]1CCC(=O)C1 238091354 573763053 /nfs/dbraw/zinc/76/30/53/573763053.db2.gz WLLOHUAVYGEIRC-MRVPVSSYSA-N 0 0 169.224 0.882 10 0 ACAERN C[S@](=O)c1c[nH]c(=O)cc1F 238508219 573763071 /nfs/dbraw/zinc/76/30/71/573763071.db2.gz GFATZYAWVSPHQG-NSHDSACASA-N 0 0 175.184 0.664 10 0 ACAERN C[C@]12CCCC=C1NC(=O)[C@@H](O)C2 238507582 573763090 /nfs/dbraw/zinc/76/30/90/573763090.db2.gz YRXNSLULMYXUED-OIBJUYFYSA-N 0 0 181.235 0.941 10 0 ACAERN C[C@@H](O)CN1CCC(C)(C)C1=O 108333731 573763097 /nfs/dbraw/zinc/76/30/97/573763097.db2.gz DWMLHJSLAWYUBV-SSDOTTSWSA-N 0 0 171.240 0.626 10 0 ACAERN O=C1C[C@@H](O)CN1[C@H]1CC=CCC1 84080619 573763132 /nfs/dbraw/zinc/76/31/32/573763132.db2.gz SCUWMOKKNKYOOG-DTWKUNHWSA-N 0 0 181.235 0.688 10 0 ACAERN O=C1CN(c2ccc(Cl)nn2)C1 238507185 573763133 /nfs/dbraw/zinc/76/31/33/573763133.db2.gz KQCIFLYCDNLMNI-UHFFFAOYSA-N 0 0 183.598 0.519 10 0 ACAERN CC(C)[C@@H]1[NH2+]C[C@H]1C(=O)[O-] 258423953 573763140 /nfs/dbraw/zinc/76/31/40/573763140.db2.gz CEYDMJMKTWOWJG-RITPCOANSA-N 0 0 143.186 0.315 10 0 ACAERN CC(=O)CCN1CC[C@@H](C)C1=O 108332816 573763153 /nfs/dbraw/zinc/76/31/53/573763153.db2.gz YSMPBVNFISYVTK-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN CC(=O)CN1C[C@H](C)CCC1=O 108332789 573763161 /nfs/dbraw/zinc/76/31/61/573763161.db2.gz ZKHHPUSOAFXFRW-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN Cc1nc2ccccn2c(=O)c1CO 238507554 573763175 /nfs/dbraw/zinc/76/31/75/573763175.db2.gz PJRJNDZCZYTQNJ-UHFFFAOYSA-N 0 0 190.202 0.495 10 0 ACAERN CC[C@H]1CN(CCC(C)=O)C(=O)N1 259185013 573766919 /nfs/dbraw/zinc/76/69/19/573766919.db2.gz AKFDPRGPRYAMRZ-QMMMGPOBSA-N 0 0 184.239 0.769 10 0 ACAERN CC(=O)Nc1cccc(OC(C)=O)n1 238089070 573763307 /nfs/dbraw/zinc/76/33/07/573763307.db2.gz YEQGMAHVMLHAFW-UHFFFAOYSA-N 0 0 194.190 0.965 10 0 ACAERN CC(C)(C)N1C(=O)C=C[C@@H]1O 238091423 573763326 /nfs/dbraw/zinc/76/33/26/573763326.db2.gz IKJPTLXOXVRGDL-LURJTMIESA-N 0 0 155.197 0.502 10 0 ACAERN C/C=C\[C@H](OC)[C@H](O)[C@@H](C)O 393562000 573763358 /nfs/dbraw/zinc/76/33/58/573763358.db2.gz LWEONOORUHCCFM-YFNSPASMSA-N 0 0 160.213 0.319 10 0 ACAERN C[C@H](O)CCN1CCCNC1=O 108334265 573763500 /nfs/dbraw/zinc/76/35/00/573763500.db2.gz DQRQQHUPUHLASR-ZETCQYMHSA-N 0 0 172.228 0.173 10 0 ACAERN CCn1cnc([C@@H](O)[C@H](O)C2CC2)c1 393668762 573763370 /nfs/dbraw/zinc/76/33/70/573763370.db2.gz BDBHATOEIIXKMF-NXEZZACHSA-N 0 0 196.250 0.707 10 0 ACAERN Cc1nccn1-c1ccncn1 79203702 573763405 /nfs/dbraw/zinc/76/34/05/573763405.db2.gz CNABINVUQJPNLS-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CC(=O)Cc1noc(CCCO)n1 257869978 573763419 /nfs/dbraw/zinc/76/34/19/573763419.db2.gz ABVZHBYAXUOJSQ-UHFFFAOYSA-N 0 0 184.195 0.126 10 0 ACAERN Cn1nc(C(F)(F)F)nc1C=O 108334857 573763430 /nfs/dbraw/zinc/76/34/30/573763430.db2.gz KHEGIWRXKYXWNL-UHFFFAOYSA-N 0 0 179.101 0.646 10 0 ACAERN C[C@H]1CN(C)CC[N@@H+]1CCC(=O)[O-] 108339648 573767090 /nfs/dbraw/zinc/76/70/90/573767090.db2.gz ROWAUBCZKUWAJV-QMMMGPOBSA-N 0 0 186.255 0.097 10 0 ACAERN C1CC(Nc2nnns2)C1 258920592 573764382 /nfs/dbraw/zinc/76/43/82/573764382.db2.gz IUOUTRSCDYGFLZ-UHFFFAOYSA-N 0 0 156.214 0.898 10 0 ACAERN C[C@H](O)c1nc2cccc(F)c2n1N 76079534 573764463 /nfs/dbraw/zinc/76/44/63/573764463.db2.gz KFOVHNGCWQYCLO-YFKPBYRVSA-N 0 0 195.197 0.943 10 0 ACAERN CC(=O)CN1C(=O)CCC[C@@H]1C 108332797 573764469 /nfs/dbraw/zinc/76/44/69/573764469.db2.gz INWNREYFFOIYRG-ZETCQYMHSA-N 0 0 169.224 0.976 10 0 ACAERN C[C@@H](O)CCN1CCCOC1=O 108334482 573764477 /nfs/dbraw/zinc/76/44/77/573764477.db2.gz ZFSKJAGBCPNLJH-SSDOTTSWSA-N 0 0 173.212 0.600 10 0 ACAERN C[C@@H](O)CN1CC2CC(C2)C1=O 108332781 573764485 /nfs/dbraw/zinc/76/44/85/573764485.db2.gz HXJCRFVXEPNWQP-JECWYVHBSA-N 0 0 169.224 0.236 10 0 ACAERN CC(=O)CCN1CCCN(C)C1=O 108337005 573764489 /nfs/dbraw/zinc/76/44/89/573764489.db2.gz DIFDTYLEEOSMOT-UHFFFAOYSA-N 0 0 184.239 0.723 10 0 ACAERN CN(CC1CC(O)C1)C1=S=CN=N1 642835213 573764490 /nfs/dbraw/zinc/76/44/90/573764490.db2.gz WDFTVNOGIXYVIW-UHFFFAOYSA-N 0 0 199.279 0.213 10 0 ACAERN CCc1[nH][nH]c(=O)c1CCO 257868756 573764532 /nfs/dbraw/zinc/76/45/32/573764532.db2.gz CTWBYVPHWWGPHO-UHFFFAOYSA-N 0 0 156.185 0.213 10 0 ACAERN C[C@H](O)CN1CC[C@H](C)CC1=O 108333709 573764554 /nfs/dbraw/zinc/76/45/54/573764554.db2.gz LTXYZSZOTRAEQB-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CCN=C1NC(C)=CS1(=O)=O 257868363 573764556 /nfs/dbraw/zinc/76/45/56/573764556.db2.gz HNCMOICWWVQNHI-UHFFFAOYSA-N 0 0 174.225 0.242 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CCCCC[C@@H]1O 84082564 573764558 /nfs/dbraw/zinc/76/45/58/573764558.db2.gz MGNAEHYJOSPINX-YUMQZZPRSA-N 0 0 187.239 0.354 10 0 ACAERN Cc1c([O-])[n+]2ccccc2[nH]c1=O 238507593 573764560 /nfs/dbraw/zinc/76/45/60/573764560.db2.gz YVEPOOCROWBGAK-UHFFFAOYSA-O 0 0 177.183 0.128 10 0 ACAERN C[C@H](O)CN1CCc2ncccc21 257870296 573764561 /nfs/dbraw/zinc/76/45/61/573764561.db2.gz AKCIFYIBVMITJJ-QMMMGPOBSA-N 0 0 178.235 0.825 10 0 ACAERN Cn1nc(C(C)(C)C)nc1C=O 108332326 573764572 /nfs/dbraw/zinc/76/45/72/573764572.db2.gz ZBTVUBLLBBXBTD-UHFFFAOYSA-N 0 0 167.212 0.925 10 0 ACAERN C[C@H]1CCN(CC[C@@H](C)O)C1=O 108333737 573764636 /nfs/dbraw/zinc/76/46/36/573764636.db2.gz QZIVGDKDLQNIHE-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN OCCCc1cc(CO)no1 259184436 573764657 /nfs/dbraw/zinc/76/46/57/573764657.db2.gz JVIVBXVVNXSVFY-UHFFFAOYSA-N 0 0 157.169 0.092 10 0 ACAERN Cc1ccc2c(c1)OC[C@H]([NH3+])[C@H]2O 238507015 573764673 /nfs/dbraw/zinc/76/46/73/573764673.db2.gz FJCPZYGTNDOSQH-WPRPVWTQSA-N 0 0 179.219 0.748 10 0 ACAERN CC(=O)NCC[C@H]1CCCC1=O 238091388 573764695 /nfs/dbraw/zinc/76/46/95/573764695.db2.gz OMDHQRMTLYWZNP-MRVPVSSYSA-N 0 0 169.224 0.882 10 0 ACAERN CC(=O)C1=S(O)CCCS1 238087366 573764732 /nfs/dbraw/zinc/76/47/32/573764732.db2.gz OABMSLCESQKTMY-QUBYGPBYSA-N 0 0 178.278 0.787 10 0 ACAERN OC[C@@H]1CN[C@H](C(F)(F)F)C1 108332703 573764741 /nfs/dbraw/zinc/76/47/41/573764741.db2.gz SCWVUOFCDYWBPY-WHFBIAKZSA-N 0 0 169.146 0.519 10 0 ACAERN O=C([O-])CCN1CCc2ccncc21 258122576 573764776 /nfs/dbraw/zinc/76/47/76/573764776.db2.gz MSHYKFRMTWKISV-UHFFFAOYSA-N 0 0 192.218 0.919 10 0 ACAERN NOCCOc1ccc(O)cc1 257868727 573764819 /nfs/dbraw/zinc/76/48/19/573764819.db2.gz CSOHHEVSTHOMOV-UHFFFAOYSA-N 0 0 169.180 0.661 10 0 ACAERN Cc1cccnc1NC(=N)C(N)=O 238506962 573764821 /nfs/dbraw/zinc/76/48/21/573764821.db2.gz BYMGOUFMCSSIBQ-UHFFFAOYSA-N 0 0 178.195 0.264 10 0 ACAERN COC(=O)[C@@H](CO)Cc1ccco1 258122405 573764852 /nfs/dbraw/zinc/76/48/52/573764852.db2.gz FYEMIYVFQRPFOV-SSDOTTSWSA-N 0 0 184.191 0.604 10 0 ACAERN Nc1ccc2[nH+]c(CCCO)cn2c1 258123113 573764950 /nfs/dbraw/zinc/76/49/50/573764950.db2.gz ZQHHHWQWPYBMMM-UHFFFAOYSA-N 0 0 191.234 0.841 10 0 ACAERN C[S@](=O)c1ccccc1NC(N)=O 238507530 573764975 /nfs/dbraw/zinc/76/49/75/573764975.db2.gz AUNWUPUUSZELEF-ZDUSSCGKSA-N 0 0 198.247 0.915 10 0 ACAERN C[C@H](O)CN1CC[C@@H](C)CC1=O 108333706 573764981 /nfs/dbraw/zinc/76/49/81/573764981.db2.gz LTXYZSZOTRAEQB-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN NN[C@H](C[C@H]1CCOC1)C1=COCC1 308710408 573764987 /nfs/dbraw/zinc/76/49/87/573764987.db2.gz YKJKUZYXLWDUHX-PSASIEDQSA-N 0 0 198.266 0.549 10 0 ACAERN CNc1nc(NC)sc(=S)n1 238087048 573764999 /nfs/dbraw/zinc/76/49/99/573764999.db2.gz AMGXUWKQMINFFU-UHFFFAOYSA-N 0 0 188.281 0.195 10 0 ACAERN Cc1ccc2[nH]c(=O)oc(=O)c2n1 238507938 573765003 /nfs/dbraw/zinc/76/50/03/573765003.db2.gz LZOQOWHIXSJLSL-UHFFFAOYSA-N 0 0 178.147 0.185 10 0 ACAERN O=C(CCO)Nc1ccc[nH]1 258931204 573765004 /nfs/dbraw/zinc/76/50/04/573765004.db2.gz VLOQEIDIBHKVSH-UHFFFAOYSA-N 0 0 154.169 0.336 10 0 ACAERN Cc1ccc(NC[C@@H]([NH3+])C(=O)[O-])o1 258920904 573765024 /nfs/dbraw/zinc/76/50/24/573765024.db2.gz NHNPJFSPUIEPSZ-ZCFIWIBFSA-N 0 0 184.195 0.412 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CCCCC[C@H]1O 84082562 573765088 /nfs/dbraw/zinc/76/50/88/573765088.db2.gz MGNAEHYJOSPINX-JGVFFNPUSA-N 0 0 187.239 0.354 10 0 ACAERN O=C1CSC(Cl)(Cl)N1 238506768 573765167 /nfs/dbraw/zinc/76/51/67/573765167.db2.gz AJZWNNOTQMOZGZ-UHFFFAOYSA-N 0 0 172.036 0.938 10 0 ACAERN Cc1ccc(NC[C@H]([NH3+])C(=O)[O-])o1 258920901 573765252 /nfs/dbraw/zinc/76/52/52/573765252.db2.gz NHNPJFSPUIEPSZ-LURJTMIESA-N 0 0 184.195 0.412 10 0 ACAERN C[C@]12C[C@@H]3CCCN(C(=O)NC1=O)[C@@H]32 238506778 573765274 /nfs/dbraw/zinc/76/52/74/573765274.db2.gz KPRHDTNDXWMMFO-MHYGZLNHSA-N 0 0 194.234 0.727 10 0 ACAERN CCN1C(=O)[C@@H]2CC[C@@H](O)C[C@H]2C1=O 257868244 573765296 /nfs/dbraw/zinc/76/52/96/573765296.db2.gz SOTCGURPWQFWNP-BWZBUEFSSA-N 0 0 197.234 0.152 10 0 ACAERN CC(=O)[C@@H]1C[C@@H](CO)O[C@@H]1C 238507740 573765301 /nfs/dbraw/zinc/76/53/01/573765301.db2.gz XBILLAWPKSWJPK-CSMHCCOUSA-N 0 0 158.197 0.361 10 0 ACAERN Cc1ccc(N(N)CCO)cc1 238508002 573765368 /nfs/dbraw/zinc/76/53/68/573765368.db2.gz JFEVASDKJCRORW-UHFFFAOYSA-N 0 0 166.224 0.667 10 0 ACAERN COC(=O)[C@H](CO)Cc1ccco1 258122407 573765376 /nfs/dbraw/zinc/76/53/76/573765376.db2.gz FYEMIYVFQRPFOV-ZETCQYMHSA-N 0 0 184.191 0.604 10 0 ACAERN CC(C)NC(=O)n1sccc1=O 143465083 573766854 /nfs/dbraw/zinc/76/68/54/573766854.db2.gz WKEXGUWSPQPOKH-UHFFFAOYSA-N 0 0 186.236 0.876 10 0 ACAERN COc1ccc2c(c1CNO)OCO2 258123772 573765410 /nfs/dbraw/zinc/76/54/10/573765410.db2.gz QTXREBGHURKUOY-UHFFFAOYSA-N 0 0 197.190 0.903 10 0 ACAERN OCCc1noc([C@@H]2CCCO2)n1 258122502 573765423 /nfs/dbraw/zinc/76/54/23/573765423.db2.gz UEKDDBAMDJMRQS-LURJTMIESA-N 0 0 184.195 0.456 10 0 ACAERN C[N@@H+]1CCC[C@@H](C(=O)CCC(=O)[O-])C1 259177873 573766860 /nfs/dbraw/zinc/76/68/60/573766860.db2.gz MZGSJYGYUZLSQT-MRVPVSSYSA-N 0 0 199.250 0.762 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H](O)O[C@@H]1C 238508299 573765450 /nfs/dbraw/zinc/76/54/50/573765450.db2.gz YGVZYUVZHOBWAE-NJUXHZRNSA-N 0 0 173.212 0.008 10 0 ACAERN Cc1nc(=S)n2c(c1N)NCC2 238508260 573765475 /nfs/dbraw/zinc/76/54/75/573765475.db2.gz OWWXVXMBUDALMZ-UHFFFAOYSA-N 0 0 182.252 0.929 10 0 ACAERN COC(=O)c1cc2cc(O)ccn2n1 257870305 573765485 /nfs/dbraw/zinc/76/54/85/573765485.db2.gz SWONMPHIMISCJI-UHFFFAOYSA-N 0 0 192.174 0.827 10 0 ACAERN Cc1nc2ccccn2c1[C@@H](O)CO 238507900 573765527 /nfs/dbraw/zinc/76/55/27/573765527.db2.gz YOWXKFNPZXDPTO-QMMMGPOBSA-N 0 0 192.218 0.668 10 0 ACAERN C[C@]12CCCC=C1NC(=O)[C@H](O)C2 238507608 573765534 /nfs/dbraw/zinc/76/55/34/573765534.db2.gz YRXNSLULMYXUED-GMSGAONNSA-N 0 0 181.235 0.941 10 0 ACAERN C[S@](=O)c1ccc(=O)[nH]c1 238507070 573765556 /nfs/dbraw/zinc/76/55/56/573765556.db2.gz NWLFGDWLMVDUAZ-JTQLQIEISA-N 0 0 157.194 0.525 10 0 ACAERN Cc1ccc2c(n1)OC[C@H]2O 238506804 573765559 /nfs/dbraw/zinc/76/55/59/573765559.db2.gz HNGWADJNPUATPJ-SSDOTTSWSA-N 0 0 151.165 0.816 10 0 ACAERN NN[C@@H](C[C@@H]1CCOC1)C1=COCC1 308710414 573765578 /nfs/dbraw/zinc/76/55/78/573765578.db2.gz YKJKUZYXLWDUHX-WPRPVWTQSA-N 0 0 198.266 0.549 10 0 ACAERN C[S@](=O)c1ccnc(N)c1 238507897 573765608 /nfs/dbraw/zinc/76/56/08/573765608.db2.gz YWCQVQVWVTWFBG-JTQLQIEISA-N 0 0 156.210 0.401 10 0 ACAERN CC1=CC[C@](C)(C(=O)[O-])[NH2+]1 100047929 573765614 /nfs/dbraw/zinc/76/56/14/573765614.db2.gz RPJPFKVPQWOBJD-SSDOTTSWSA-N 0 0 141.170 0.727 10 0 ACAERN C[S@](=O)c1cnc(N)c(F)c1 238508108 573765624 /nfs/dbraw/zinc/76/56/24/573765624.db2.gz WZDWRKMXRLYHEO-NSHDSACASA-N 0 0 174.200 0.540 10 0 ACAERN CCNC(=O)n1sccc1=O 143464444 573765631 /nfs/dbraw/zinc/76/56/31/573765631.db2.gz QDSRDMJXSQGYGM-UHFFFAOYSA-N 0 0 172.209 0.487 10 0 ACAERN COCCc1nc2cc(N)ccn2n1 258124129 573765645 /nfs/dbraw/zinc/76/56/45/573765645.db2.gz ZFFWSRCUYSYYEA-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN CC1=C(C)[C@@H]2C(=O)NC=N[C@H]2N1 100049818 573765646 /nfs/dbraw/zinc/76/56/46/573765646.db2.gz KSPHPBNDAHKCSK-BQBZGAKWSA-N 0 0 165.196 0.824 10 0 ACAERN C[S@](=O)c1cnc(N)cc1F 238508142 573765747 /nfs/dbraw/zinc/76/57/47/573765747.db2.gz WLMVWFOTWBDNPZ-NSHDSACASA-N 0 0 174.200 0.540 10 0 ACAERN O=C1CCN([C@H]2CC=CCC2)C1=O 84068031 573765749 /nfs/dbraw/zinc/76/57/49/573765749.db2.gz HMUMJEDYDYFVMK-QMMMGPOBSA-N 0 0 179.219 0.897 10 0 ACAERN CC(=O)CCC1=CC(=O)OC1 238093467 573765755 /nfs/dbraw/zinc/76/57/55/573765755.db2.gz ORIVGIXUEYAGOK-UHFFFAOYSA-N 0 0 154.165 0.839 10 0 ACAERN OCCc1nc([C@H]2CCCCO2)no1 258122520 573765786 /nfs/dbraw/zinc/76/57/86/573765786.db2.gz UETFRFQXAMMQDM-SSDOTTSWSA-N 0 0 198.222 0.846 10 0 ACAERN O=C1C=C(Cl)SCCN1 238508315 573765811 /nfs/dbraw/zinc/76/58/11/573765811.db2.gz WYLDWFOFQVNNJL-UHFFFAOYSA-N 0 0 163.629 0.930 10 0 ACAERN CCC[C@@H](C(=O)[O-])n1cc(C[NH3+])cn1 308713170 573766906 /nfs/dbraw/zinc/76/69/06/573766906.db2.gz ZWPGCKUOBZGELW-QMMMGPOBSA-N 0 0 197.238 0.768 10 0 ACAERN CC(C)[C@H]1[NH2+]C[C@H]1C(=O)[O-] 258423950 573765927 /nfs/dbraw/zinc/76/59/27/573765927.db2.gz CEYDMJMKTWOWJG-PHDIDXHHSA-N 0 0 143.186 0.315 10 0 ACAERN C[C@@H]([NH3+])c1nccc(C(=O)[O-])n1 258423840 573765974 /nfs/dbraw/zinc/76/59/74/573765974.db2.gz CDDLNFYIGQKOQP-SCSAIBSYSA-N 0 0 167.168 0.195 10 0 ACAERN CC1=C(C)[C@H]2C(=O)NC=N[C@H]2N1 100049811 573765985 /nfs/dbraw/zinc/76/59/85/573765985.db2.gz KSPHPBNDAHKCSK-RQJHMYQMSA-N 0 0 165.196 0.824 10 0 ACAERN COC(=O)[C@@H]1C(C)(C)C12COC2 259620400 573765988 /nfs/dbraw/zinc/76/59/88/573765988.db2.gz NMIUMKWJZZZQLK-ZCFIWIBFSA-N 0 0 170.208 0.832 10 0 ACAERN CC[C@@H](C)[NH2+]C[C@H](O)CCC(=O)[O-] 258926555 573766010 /nfs/dbraw/zinc/76/60/10/573766010.db2.gz JGAQHDPSZRFZIJ-HTQZYQBOSA-N 0 0 189.255 0.600 10 0 ACAERN Cn1nnc(N)c1C1CCC1 258514978 573766015 /nfs/dbraw/zinc/76/60/15/573766015.db2.gz LSVMJKVFNKOQBH-UHFFFAOYSA-N 0 0 152.201 0.665 10 0 ACAERN NN[C@@H](C[C@H]1CCOC1)C1=COCC1 308710409 573766039 /nfs/dbraw/zinc/76/60/39/573766039.db2.gz YKJKUZYXLWDUHX-SCZZXKLOSA-N 0 0 198.266 0.549 10 0 ACAERN C[C@H]([NH3+])c1ccc(C(=O)[O-])n1C 258423930 573766052 /nfs/dbraw/zinc/76/60/52/573766052.db2.gz CEPZYPZESNTMKP-YFKPBYRVSA-N 0 0 168.196 0.743 10 0 ACAERN COc1cc(C)c2c(c1)[C@H](O)C(=O)N2 108344415 573766063 /nfs/dbraw/zinc/76/60/63/573766063.db2.gz BFQCCPKBGZAGQN-VIFPVBQESA-N 0 0 193.202 0.989 10 0 ACAERN CCc1cc(NCC(N)=O)nc(C)n1 84081986 573766096 /nfs/dbraw/zinc/76/60/96/573766096.db2.gz ZHSGYDNMPCCCKW-UHFFFAOYSA-N 0 0 194.238 0.245 10 0 ACAERN Cc1nc(C(O)c2noc(C)n2)no1 238509985 573767095 /nfs/dbraw/zinc/76/70/95/573767095.db2.gz DJFRJZGBCALNRO-UHFFFAOYSA-N 0 0 196.166 0.151 10 0 ACAERN CC(=O)[C@H]1C[C@H](O)[C@]2(C)O[C@@H]2C1 238091889 573766144 /nfs/dbraw/zinc/76/61/44/573766144.db2.gz ZPLMUJHAUCWFBZ-MAUMQABQSA-N 0 0 170.208 0.504 10 0 ACAERN Cc1nn(-c2cncnc2)c(C)c1N 84082180 573766149 /nfs/dbraw/zinc/76/61/49/573766149.db2.gz SEMRTQFRGQXKGA-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC(=O)c1noc([C@H]2CCOC2)n1 257871347 573766201 /nfs/dbraw/zinc/76/62/01/573766201.db2.gz AFLKKRXHXATUMK-LURJTMIESA-N 0 0 182.179 0.776 10 0 ACAERN COc1ccc([C@](C)(O)CON)cc1 257871339 573766244 /nfs/dbraw/zinc/76/62/44/573766244.db2.gz SZYLTEDVGFFFFV-SNVBAGLBSA-N 0 0 197.234 0.793 10 0 ACAERN CC(=O)CCC1=CCC(=O)N1 238093561 573766258 /nfs/dbraw/zinc/76/62/58/573766258.db2.gz WZYAUSTVAPMCAO-UHFFFAOYSA-N 0 0 153.181 0.759 10 0 ACAERN CC[C@H](C)[NH2+]C[C@@H](O)CCC(=O)[O-] 258926559 573766292 /nfs/dbraw/zinc/76/62/92/573766292.db2.gz JGAQHDPSZRFZIJ-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN Nc1c(NC/C=C/CO)cc[nH]c1=O 717554766 573766349 /nfs/dbraw/zinc/76/63/49/573766349.db2.gz XDOQKTABMQVLLH-OWOJBTEDSA-N 0 0 195.222 0.330 10 0 ACAERN CN(C/C=C/C(=O)[O-])[C@H]1CC[N@H+](C)C1 258928579 573766398 /nfs/dbraw/zinc/76/63/98/573766398.db2.gz OFUQQOVGNJMUJK-NWALNABHSA-N 0 0 198.266 0.263 10 0 ACAERN CNCc1nc([C@H]2CCCN2C)no1 257871460 573766400 /nfs/dbraw/zinc/76/64/00/573766400.db2.gz AHAPRNNUQKZSKE-SSDOTTSWSA-N 0 0 196.254 0.556 10 0 ACAERN C[NH2+]Cc1cnoc1C(=O)[O-] 257872135 573766454 /nfs/dbraw/zinc/76/64/54/573766454.db2.gz FLSYYDLGAKKLMA-UHFFFAOYSA-N 0 0 156.141 0.092 10 0 ACAERN CC(C)(C)N1[C@H](O)N=N[C@H]1O 238091763 573766495 /nfs/dbraw/zinc/76/64/95/573766495.db2.gz AINWSUJZCIGSCL-RFZPGFLSSA-N 0 0 159.189 0.105 10 0 ACAERN C[C@H](O)CCN1CCCN(C)C1=O 108339662 573766499 /nfs/dbraw/zinc/76/64/99/573766499.db2.gz SKCYTJORNFTORW-QMMMGPOBSA-N 0 0 186.255 0.515 10 0 ACAERN CC(=O)NCCc1c[nH]c(F)n1 238092102 573766514 /nfs/dbraw/zinc/76/65/14/573766514.db2.gz LZOAMBYIHOFCJF-UHFFFAOYSA-N 0 0 171.175 0.227 10 0 ACAERN Cc1nc2c(n1N)CCCC2 76095312 573766579 /nfs/dbraw/zinc/76/65/79/573766579.db2.gz UMDVQNNEBPAFNF-UHFFFAOYSA-N 0 0 151.213 0.784 10 0 ACAERN C[N@@H+]1CCCC[C@H]1[C@@]1(C)CNC(=O)O1 258125244 573767041 /nfs/dbraw/zinc/76/70/41/573767041.db2.gz COKKVJWPEJQWCF-WCBMZHEXSA-N 0 0 198.266 0.969 10 0 ACAERN CC(=O)NCCc1[nH]cnc1F 238091532 573766685 /nfs/dbraw/zinc/76/66/85/573766685.db2.gz ZOIXHCGHQUZFJG-UHFFFAOYSA-N 0 0 171.175 0.227 10 0 ACAERN CCCN1C[C@@H]2[C@@H](CO)[C@@H]2C1=O 259177449 573766691 /nfs/dbraw/zinc/76/66/91/573766691.db2.gz IEPBITAIGNMKEY-BWZBUEFSSA-N 0 0 169.224 0.093 10 0 ACAERN C[C@H]1O[C@H]1C(=O)N1CCCC1 238509523 573766716 /nfs/dbraw/zinc/76/67/16/573766716.db2.gz FOMZAFBFMPAQDG-RNFRBKRXSA-N 0 0 155.197 0.396 10 0 ACAERN Nc1c(C(=O)[O-])cc[nH+]c1NC1CC1 84095290 573766718 /nfs/dbraw/zinc/76/67/18/573766718.db2.gz WNNSHDAIQAWGAH-UHFFFAOYSA-N 0 0 193.206 0.936 10 0 ACAERN C[C@H](O)CCN1C(=O)[C@H]2CC[C@@H]2C1=O 108342880 573766734 /nfs/dbraw/zinc/76/67/34/573766734.db2.gz BTQRSIPRMYBZKB-FXQIFTODSA-N 0 0 197.234 0.152 10 0 ACAERN Nc1ccc2c(c1)CCC(=O)N2CO 258928721 573766757 /nfs/dbraw/zinc/76/67/57/573766757.db2.gz ORVKFOKVKAGQNW-UHFFFAOYSA-N 0 0 192.218 0.498 10 0 ACAERN CC(=O)NCNC(=O)c1ccccc1 238092961 573766759 /nfs/dbraw/zinc/76/67/59/573766759.db2.gz ZJPPCCCRMXXARO-UHFFFAOYSA-N 0 0 192.218 0.510 10 0 ACAERN C[N@@H+]1CCCC[C@@H]1[C@]1(C)CNC(=O)O1 258125242 573766781 /nfs/dbraw/zinc/76/67/81/573766781.db2.gz COKKVJWPEJQWCF-SCZZXKLOSA-N 0 0 198.266 0.969 10 0 ACAERN CCCCCN1CCN(C)C(=O)C1=O 259178156 573766837 /nfs/dbraw/zinc/76/68/37/573766837.db2.gz HJHGKDUYKZEZQJ-UHFFFAOYSA-N 0 0 198.266 0.477 10 0 ACAERN COCCc1nnc2ccccn12 257872509 573766845 /nfs/dbraw/zinc/76/68/45/573766845.db2.gz BGMFOCLTAMLUET-UHFFFAOYSA-N 0 0 177.207 0.918 10 0 ACAERN C[C@@H](NCc1nc[nH]n1)[C@H]1CCCO1 308711143 573766941 /nfs/dbraw/zinc/76/69/41/573766941.db2.gz YURDHIYDEMYYGI-HTQZYQBOSA-N 0 0 196.254 0.462 10 0 ACAERN NCc1nnc(-c2csnn2)s1 84099587 573766953 /nfs/dbraw/zinc/76/69/53/573766953.db2.gz JLNGGMZMAGDLAV-UHFFFAOYSA-N 0 0 199.264 0.515 10 0 ACAERN CN1C(=O)O[C@@H](C(C)(C)C)[C@H]1CO 258124564 573766961 /nfs/dbraw/zinc/76/69/61/573766961.db2.gz KCPAYHFCNAFKQI-RNFRBKRXSA-N 0 0 187.239 0.844 10 0 ACAERN C[C@@H](NCc1nc[nH]n1)[C@@H]1CCCO1 308711145 573766975 /nfs/dbraw/zinc/76/69/75/573766975.db2.gz YURDHIYDEMYYGI-SFYZADRCSA-N 0 0 196.254 0.462 10 0 ACAERN O=C([O-])c1nc(C[C@@H]2CCC[NH2+]2)no1 257871488 573766984 /nfs/dbraw/zinc/76/69/84/573766984.db2.gz AHIRLQWQKFBOSL-YFKPBYRVSA-N 0 0 197.194 0.062 10 0 ACAERN CC(=O)CCN1CCCN(C)C(=O)C1 108345138 573766991 /nfs/dbraw/zinc/76/69/91/573766991.db2.gz YKHBUKZCWDFOCL-UHFFFAOYSA-N 0 0 198.266 0.130 10 0 ACAERN C[N@@H+]1CC[C@@H](Cc2nc(=O)o[n-]2)C1 258124416 573767063 /nfs/dbraw/zinc/76/70/63/573767063.db2.gz UFDJNOFBORVANV-LURJTMIESA-N 0 0 183.211 0.269 10 0 ACAERN Cc1nccc([C@H]2CC(=O)N[C@H]2C)n1 125062200 573769204 /nfs/dbraw/zinc/76/92/04/573769204.db2.gz SNKWIJCCMWGVDZ-XPUUQOCRSA-N 0 0 191.234 0.777 10 0 ACAERN CN1C(=O)O[C@@H](C(C)(C)C)[C@@H]1CO 258124562 573768745 /nfs/dbraw/zinc/76/87/45/573768745.db2.gz KCPAYHFCNAFKQI-NKWVEPMBSA-N 0 0 187.239 0.844 10 0 ACAERN O=c1[nH]c2c(n1CCO)CCCC2 76094942 573768757 /nfs/dbraw/zinc/76/87/57/573768757.db2.gz UUSFSZITQFULMZ-UHFFFAOYSA-N 0 0 182.223 0.048 10 0 ACAERN CN1C(=O)O[C@H](C(C)(C)C)[C@@H]1CO 258124560 573768789 /nfs/dbraw/zinc/76/87/89/573768789.db2.gz KCPAYHFCNAFKQI-BQBZGAKWSA-N 0 0 187.239 0.844 10 0 ACAERN CC(=O)c1nc(N)c2c(n1)CCOC2 257872407 573768791 /nfs/dbraw/zinc/76/87/91/573768791.db2.gz TXPVITHCSDRXHA-UHFFFAOYSA-N 0 0 193.206 0.334 10 0 ACAERN CCSCCN1CC(=O)NC1=O 131150411 573768792 /nfs/dbraw/zinc/76/87/92/573768792.db2.gz CQBIDLNZQKQXEE-UHFFFAOYSA-N 0 0 188.252 0.291 10 0 ACAERN O=C1C[C@H]2C=C(Cl)[C@@H]1O2 238509403 573768920 /nfs/dbraw/zinc/76/89/20/573768920.db2.gz IQLCHELOEAWCEZ-CVYQJGLWSA-N 0 0 144.557 0.849 10 0 ACAERN CN(O)[C@@H]1CCCOC1 257870507 573768923 /nfs/dbraw/zinc/76/89/23/573768923.db2.gz YBJXCCPVNMBZRP-ZCFIWIBFSA-N 0 0 131.175 0.486 10 0 ACAERN NCc1nnc(C[C@H]2CCCO2)s1 84099599 573768943 /nfs/dbraw/zinc/76/89/43/573768943.db2.gz DCZZKIDRPOJVEJ-ZCFIWIBFSA-N 0 0 199.279 0.718 10 0 ACAERN C[C@H]1[C@@H](C)[C@]1([NH3+])C(=O)[O-] 100087822 573768953 /nfs/dbraw/zinc/76/89/53/573768953.db2.gz OWYKWRBYBBHPFS-QQHMKSMCSA-N 0 0 129.159 0.054 10 0 ACAERN CCOC(=O)c1ccnc(N)c1N 84095388 573768955 /nfs/dbraw/zinc/76/89/55/573768955.db2.gz DUCQGSQWSPKGCA-UHFFFAOYSA-N 0 0 181.195 0.423 10 0 ACAERN Cc1cc(C)n(-c2cc(=O)[nH][nH]2)n1 238508534 573768985 /nfs/dbraw/zinc/76/89/85/573768985.db2.gz HLHYSRJLEOLYKR-UHFFFAOYSA-N 0 0 178.195 0.181 10 0 ACAERN CC(C)(C)NC(=O)Nn1cnnc1 238097043 573769001 /nfs/dbraw/zinc/76/90/01/573769001.db2.gz LFXFEFQVJOLSBM-UHFFFAOYSA-N 0 0 183.215 0.330 10 0 ACAERN CCOCC1=NC=C(C)S1(=O)=O 257872083 573769036 /nfs/dbraw/zinc/76/90/36/573769036.db2.gz IHDDAEMGTHWGMK-UHFFFAOYSA-N 0 0 189.236 0.711 10 0 ACAERN C[C@@H](C[C@H]1CCCNC1=O)C(N)=O 215362149 573769048 /nfs/dbraw/zinc/76/90/48/573769048.db2.gz JWCINGIXBDUYCI-NKWVEPMBSA-N 0 0 184.239 0.024 10 0 ACAERN CCOC(=O)c1cc[nH]c(=O)c1N 84095692 573769119 /nfs/dbraw/zinc/76/91/19/573769119.db2.gz FZYXJBHKEUZEFR-UHFFFAOYSA-N 0 0 182.179 0.134 10 0 ACAERN C[C@H](C[C@H]1CCCNC1=O)C(N)=O 215362195 573769144 /nfs/dbraw/zinc/76/91/44/573769144.db2.gz JWCINGIXBDUYCI-RNFRBKRXSA-N 0 0 184.239 0.024 10 0 ACAERN Oc1ccc2c(c1)[C@@H](O)CO2 108366501 573771699 /nfs/dbraw/zinc/77/16/99/573771699.db2.gz NNCNOWXIMWBTPW-ZETCQYMHSA-N 0 0 152.149 0.818 10 0 ACAERN O=C1NOC[C@@H](C2CCC2)O1 258422142 573770126 /nfs/dbraw/zinc/77/01/26/573770126.db2.gz CBGMQBNOKHRJAT-LURJTMIESA-N 0 0 157.169 0.827 10 0 ACAERN CC(C)[NH2+]Cc1oncc1C(=O)[O-] 257871107 573770143 /nfs/dbraw/zinc/77/01/43/573770143.db2.gz FIUWENSADCDBHX-UHFFFAOYSA-N 0 0 184.195 0.871 10 0 ACAERN C=C=Cn1ccc(NC(C)=O)nc1=O 238097255 573770154 /nfs/dbraw/zinc/77/01/54/573770154.db2.gz NKWPLJCWWLMCIK-UHFFFAOYSA-N 0 0 191.190 0.457 10 0 ACAERN C[C@@H](CC(N)=O)[C@H]1CCCNC1=O 215362336 573770155 /nfs/dbraw/zinc/77/01/55/573770155.db2.gz BEDBVDIMDUQTSJ-NKWVEPMBSA-N 0 0 184.239 0.024 10 0 ACAERN CC(=O)Nc1ccn(C(C)=O)n1 238097209 573770070 /nfs/dbraw/zinc/77/00/70/573770070.db2.gz YEHHRASFWBJZEF-UHFFFAOYSA-N 0 0 167.168 0.502 10 0 ACAERN CC[C@@](C)(CO)CON 257870516 573770073 /nfs/dbraw/zinc/77/00/73/573770073.db2.gz YBVYLGRGZLYVNU-LURJTMIESA-N 0 0 133.191 0.285 10 0 ACAERN CC[C@H](OCC(C)(C)OC)C(N)=O 393650341 573770096 /nfs/dbraw/zinc/77/00/96/573770096.db2.gz BEFSPZQWQLTRIA-ZETCQYMHSA-N 0 0 189.255 0.692 10 0 ACAERN CCCN1C[C@@H]2[C@H](CO)[C@@H]2C1=O 259177451 573770103 /nfs/dbraw/zinc/77/01/03/573770103.db2.gz IEPBITAIGNMKEY-GJMOJQLCSA-N 0 0 169.224 0.093 10 0 ACAERN CO[C@@H]1CC[C@@]1(C)O 642819579 573771428 /nfs/dbraw/zinc/77/14/28/573771428.db2.gz YDXBIAMYYFMIHJ-PHDIDXHHSA-N 0 0 116.160 0.546 10 0 ACAERN COc1ccccc1[C@@](C)(O)CON 257874473 573771440 /nfs/dbraw/zinc/77/14/40/573771440.db2.gz UHTCSBAJDVPAPJ-JTQLQIEISA-N 0 0 197.234 0.793 10 0 ACAERN NCc1nnc([C@H]2CCOC2)s1 84099679 573771449 /nfs/dbraw/zinc/77/14/49/573771449.db2.gz VSLQYSLKTPSFEE-YFKPBYRVSA-N 0 0 185.252 0.501 10 0 ACAERN Oc1ccc2c(c1)[C@H](O)CO2 108366499 573772368 /nfs/dbraw/zinc/77/23/68/573772368.db2.gz NNCNOWXIMWBTPW-SSDOTTSWSA-N 0 0 152.149 0.818 10 0 ACAERN O=c1ccc(C[C@H]2CCCO2)n[nH]1 259566903 573772377 /nfs/dbraw/zinc/77/23/77/573772377.db2.gz WXVSBLLAKMEIPP-MRVPVSSYSA-N 0 0 180.207 0.904 10 0 ACAERN Cc1cc2c([nH]1)C(=O)NC(=O)C2 108365515 573772379 /nfs/dbraw/zinc/77/23/79/573772379.db2.gz IPGLIDFEZXXSPO-UHFFFAOYSA-N 0 0 164.164 0.136 10 0 ACAERN COc1ccccc1[C@](C)(O)CON 257874475 573771787 /nfs/dbraw/zinc/77/17/87/573771787.db2.gz UHTCSBAJDVPAPJ-SNVBAGLBSA-N 0 0 197.234 0.793 10 0 ACAERN CN1CCC[C@@H]1c1noc(CCO)n1 258124620 573771137 /nfs/dbraw/zinc/77/11/37/573771137.db2.gz UIEXMLBJSFEASH-SSDOTTSWSA-N 0 0 197.238 0.371 10 0 ACAERN CC(=O)[C@@H](CC(=O)[O-])[NH2+]CC(C)C 71726768 573771151 /nfs/dbraw/zinc/77/11/51/573771151.db2.gz CFBCFTXKAZJUKP-MRVPVSSYSA-N 0 0 187.239 0.664 10 0 ACAERN C[C@H]1COCC[N@@H+]1[C@H](C(=O)[O-])C1CC1 84093493 573771165 /nfs/dbraw/zinc/77/11/65/573771165.db2.gz ZEVPARNPRMWWNS-CBAPKCEASA-N 0 0 199.250 0.570 10 0 ACAERN CC(C)N1C=C(N)OC1 100096560 573771172 /nfs/dbraw/zinc/77/11/72/573771172.db2.gz JGRCSQCKBBMNGQ-UHFFFAOYSA-N 0 0 128.175 0.442 10 0 ACAERN [NH3+]Cc1ccc(CC(=O)[O-])[nH]1 108366567 573771792 /nfs/dbraw/zinc/77/17/92/573771792.db2.gz GZHLPZRBHUQNBL-UHFFFAOYSA-N 0 0 154.169 0.101 10 0 ACAERN CCNc1[nH+]ccc(C(=O)[O-])c1N 84095322 573771793 /nfs/dbraw/zinc/77/17/93/573771793.db2.gz SCEPAVWBFDHENM-UHFFFAOYSA-N 0 0 181.195 0.794 10 0 ACAERN CC(C)N(CCO)c1ccncn1 40863610 573771198 /nfs/dbraw/zinc/77/11/98/573771198.db2.gz PCJIVNDLTRQDSC-UHFFFAOYSA-N 0 0 181.239 0.684 10 0 ACAERN NCc1nnc([C@H]2CCCO2)s1 84099641 573771218 /nfs/dbraw/zinc/77/12/18/573771218.db2.gz BCTJYJPHJHUYNP-RXMQYKEDSA-N 0 0 185.252 0.848 10 0 ACAERN CC(=O)[C@]1(C)NC(=O)C(C)(C)O1 238101631 573771221 /nfs/dbraw/zinc/77/12/21/573771221.db2.gz UBARCWPZVLKNFY-MRVPVSSYSA-N 0 0 171.196 0.217 10 0 ACAERN C[C@@H](C[C@@H]1CCCNC1=O)C(N)=O 215362067 573771230 /nfs/dbraw/zinc/77/12/30/573771230.db2.gz JWCINGIXBDUYCI-BQBZGAKWSA-N 0 0 184.239 0.024 10 0 ACAERN Cc1oncc1-c1nnc(CN)s1 84099584 573771233 /nfs/dbraw/zinc/77/12/33/573771233.db2.gz QGNLICJXTQQRRW-UHFFFAOYSA-N 0 0 196.235 0.960 10 0 ACAERN C[C@H]([NH2+]C/C=C\C(=O)[O-])[C@@H]1CCOC1 308436499 573771283 /nfs/dbraw/zinc/77/12/83/573771283.db2.gz PXVCTTBDRVJIKE-NFLJOPSSSA-N 0 0 199.250 0.642 10 0 ACAERN C[C@H](NCc1nc[nH]n1)[C@H]1CCCO1 308711144 573771286 /nfs/dbraw/zinc/77/12/86/573771286.db2.gz YURDHIYDEMYYGI-JGVFFNPUSA-N 0 0 196.254 0.462 10 0 ACAERN N[C@@H](CO)C(=O)c1ccccc1F 259180385 573771288 /nfs/dbraw/zinc/77/12/88/573771288.db2.gz NDZITIKYQZLXRU-QMMMGPOBSA-N 0 0 183.182 0.328 10 0 ACAERN Cc1cc2c([nH]1)C(=O)N(C)C(=O)C2 108365519 573771310 /nfs/dbraw/zinc/77/13/10/573771310.db2.gz DMOCAKFAMFRTGC-UHFFFAOYSA-N 0 0 178.191 0.478 10 0 ACAERN CC(=O)NC[P@H](=O)c1ccccc1 238100052 573771334 /nfs/dbraw/zinc/77/13/34/573771334.db2.gz ISWVQIQZHUAZCC-UHFFFAOYSA-N 0 0 197.174 0.965 10 0 ACAERN COCCc1nc([C@H](C)OC)no1 308436205 573771338 /nfs/dbraw/zinc/77/13/38/573771338.db2.gz WPYVWMQEKVVOQQ-LURJTMIESA-N 0 0 186.211 0.966 10 0 ACAERN C[C@@H]1C[C@H](N/C=C\C(=O)[O-])CC[N@@H+]1C 308436429 573771358 /nfs/dbraw/zinc/77/13/58/573771358.db2.gz PFLBFXSXEKSPBT-NUDHGDNISA-N 0 0 198.266 0.657 10 0 ACAERN COC(=O)[C@@H](C1CC1)[S@@](C)=O 84092305 573771363 /nfs/dbraw/zinc/77/13/63/573771363.db2.gz PBUBWHOPCIJPNR-KBUNVGBDSA-N 0 0 176.237 0.317 10 0 ACAERN C/C(=C/C[NH2+]C1CCOCC1)C(=O)[O-] 308435015 573771818 /nfs/dbraw/zinc/77/18/18/573771818.db2.gz LBAPDEADWROXMO-WAPJZHGLSA-N 0 0 199.250 0.786 10 0 ACAERN CCN(C)c1[nH+]ccc(C(=O)[O-])c1N 84095422 573771397 /nfs/dbraw/zinc/77/13/97/573771397.db2.gz IGMBOSXLZUJYJE-UHFFFAOYSA-N 0 0 195.222 0.818 10 0 ACAERN Oc1cccc(O)c1[C@H]1CNCCO1 258126593 573771820 /nfs/dbraw/zinc/77/18/20/573771820.db2.gz REAYWVGKKQHJRE-SECBINFHSA-N 0 0 195.218 0.759 10 0 ACAERN CCC1=NNC(=O)C1F 108366032 573771454 /nfs/dbraw/zinc/77/14/54/573771454.db2.gz AYVUBPPEYYDSAL-UHFFFAOYSA-N 0 0 130.122 0.817 10 0 ACAERN Cc1nc(C)c2c(c1C)C(=O)NC2=O 238511371 573771457 /nfs/dbraw/zinc/77/14/57/573771457.db2.gz YMRKBSXLPBWOQA-UHFFFAOYSA-N 0 0 190.202 0.890 10 0 ACAERN CNC(=O)[C@H](C)NC(=O)OC(C)C 127089455 573771472 /nfs/dbraw/zinc/77/14/72/573771472.db2.gz TYKZECRXAMNUBZ-LURJTMIESA-N 0 0 188.227 0.256 10 0 ACAERN Cc1[nH]cc2c1C(=O)NC(=O)C2 108365530 573771489 /nfs/dbraw/zinc/77/14/89/573771489.db2.gz DOQIFOUXOFMMRQ-UHFFFAOYSA-N 0 0 164.164 0.136 10 0 ACAERN Cc1nc(N)nc2c1NC(=O)[C@@H](C)O2 238510964 573771538 /nfs/dbraw/zinc/77/15/38/573771538.db2.gz KBNGOXPQXFHHBQ-SCSAIBSYSA-N 0 0 194.194 0.087 10 0 ACAERN Nc1coc(CN2CCOCC2)n1 257874749 573771560 /nfs/dbraw/zinc/77/15/60/573771560.db2.gz IWVBHDBXAVVAPD-UHFFFAOYSA-N 0 0 183.211 0.089 10 0 ACAERN CN1C[C@@H](c2cc[nH]c2)NC1=O 259178898 573771562 /nfs/dbraw/zinc/77/15/62/573771562.db2.gz ABVLEHBXLVYFQT-ZETCQYMHSA-N 0 0 165.196 0.711 10 0 ACAERN CONC(=O)N[C@@](C)(CO)C(C)C 308436405 573771567 /nfs/dbraw/zinc/77/15/67/573771567.db2.gz WUSJDWLYWWNYMW-QMMMGPOBSA-N 0 0 190.243 0.254 10 0 ACAERN CN1N=CC(F)C1=O 108365915 573771570 /nfs/dbraw/zinc/77/15/70/573771570.db2.gz PXNLJATYTNGZFF-UHFFFAOYSA-N 0 0 116.095 0.265 10 0 ACAERN C[C@@H]1CC(=O)N(C(C)(C)C)N1 258422219 573771589 /nfs/dbraw/zinc/77/15/89/573771589.db2.gz CBMGREACDDYQFT-ZCFIWIBFSA-N 0 0 156.229 0.910 10 0 ACAERN CC[NH2+]Cc1scnc1C(=O)[O-] 257874839 573771612 /nfs/dbraw/zinc/77/16/12/573771612.db2.gz GCMZVMJNBKRERN-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN O=C([O-])/C=C\C[NH2+]Cc1ccccn1 308435784 573772248 /nfs/dbraw/zinc/77/22/48/573772248.db2.gz NXDPCCVMPQDWMH-HYXAFXHYSA-N 0 0 192.218 0.812 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1CO 689891702 573771689 /nfs/dbraw/zinc/77/16/89/573771689.db2.gz MSHHUROIACBIHJ-IWSPIJDZSA-N 0 0 199.250 0.005 10 0 ACAERN NNCc1ccncc1Cl 84084702 573771707 /nfs/dbraw/zinc/77/17/07/573771707.db2.gz MJCRMDRACVOKDB-UHFFFAOYSA-N 0 0 157.604 0.698 10 0 ACAERN CC(=O)c1ccc(CO)[nH]1 108366121 573771725 /nfs/dbraw/zinc/77/17/25/573771725.db2.gz NPSPHSOUAPQUHM-UHFFFAOYSA-N 0 0 139.154 0.710 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]2C[NH2+]CC[C@H]21 258422527 573771735 /nfs/dbraw/zinc/77/17/35/573771735.db2.gz CCZSHGSPLQHZFE-FSDSQADBSA-N 0 0 155.197 0.317 10 0 ACAERN O=C([O-])/C=C\C[NH2+]Cc1ccncc1 308435413 573771744 /nfs/dbraw/zinc/77/17/44/573771744.db2.gz MHHYECJRWBEEOE-UPHRSURJSA-N 0 0 192.218 0.812 10 0 ACAERN CC[C@@H]1CNNC(=O)O1 257875244 573771755 /nfs/dbraw/zinc/77/17/55/573771755.db2.gz YYHJCRKCQUUIQR-SCSAIBSYSA-N 0 0 130.147 0.009 10 0 ACAERN CCN(CC)C(=O)N[C@H](C)[C@@H](C)O 308435894 573771762 /nfs/dbraw/zinc/77/17/62/573771762.db2.gz WKDSTISWMQOWEC-HTQZYQBOSA-N 0 0 188.271 0.807 10 0 ACAERN CC(=O)O[C@H]1C[C@H]1C(C)=O 238101686 573771840 /nfs/dbraw/zinc/77/18/40/573771840.db2.gz NEVRALZNLLLYBK-BQBZGAKWSA-N 0 0 142.154 0.527 10 0 ACAERN Cc1nn(C)c(=O)c2c(N)cccc12 238510732 573771854 /nfs/dbraw/zinc/77/18/54/573771854.db2.gz KJKHXBSKHMGNPV-UHFFFAOYSA-N 0 0 189.218 0.824 10 0 ACAERN CC(=O)c1cc(CO)c[nH]1 108366118 573771866 /nfs/dbraw/zinc/77/18/66/573771866.db2.gz FJHSHMKKYWPSBW-UHFFFAOYSA-N 0 0 139.154 0.710 10 0 ACAERN CC(CO)(CO)C[C@H]1CCCC1=O 393562444 573771886 /nfs/dbraw/zinc/77/18/86/573771886.db2.gz HFEIRNCXERZDBT-MRVPVSSYSA-N 0 0 186.251 0.737 10 0 ACAERN CC(C)(Sc1ccncn1)C(N)=O 238100106 573771903 /nfs/dbraw/zinc/77/19/03/573771903.db2.gz MBMKOOBDUZPZDX-UHFFFAOYSA-N 0 0 197.263 0.833 10 0 ACAERN COC(=O)[C@H](CC(C)=O)OC 14500549 573771948 /nfs/dbraw/zinc/77/19/48/573771948.db2.gz KFFHSQXDQPXOJE-LURJTMIESA-N 0 0 160.169 0.154 10 0 ACAERN CC1=CNC(=NC(C)C)S1(=O)=O 257874720 573771957 /nfs/dbraw/zinc/77/19/57/573771957.db2.gz IWGKQXSYQDFOBJ-UHFFFAOYSA-N 0 0 188.252 0.630 10 0 ACAERN CC[C@H](O)C(=O)OCC(=O)C(C)C 308435554 573771964 /nfs/dbraw/zinc/77/19/64/573771964.db2.gz WDYBTKKHASYWGC-ZETCQYMHSA-N 0 0 188.223 0.526 10 0 ACAERN O=C1Cc2cccc(O)c2N1CCO 257875243 573771981 /nfs/dbraw/zinc/77/19/81/573771981.db2.gz UJFMMJNUSBRQER-UHFFFAOYSA-N 0 0 193.202 0.274 10 0 ACAERN CC(=O)CCN1CCC(=O)N1C1CC1 257875320 573772013 /nfs/dbraw/zinc/77/20/13/573772013.db2.gz UJYMHTNVGQNOOS-UHFFFAOYSA-N 0 0 196.250 0.577 10 0 ACAERN OC[C@]1(O)CCCc2cc(O)ccc21 257874396 573772019 /nfs/dbraw/zinc/77/20/19/573772019.db2.gz UFOHKFIDMBKZCY-LLVKDONJSA-N 0 0 194.230 0.908 10 0 ACAERN CC(=O)Nc1cnnc(OC(C)=O)c1 238100123 573772036 /nfs/dbraw/zinc/77/20/36/573772036.db2.gz ZRJWYZAPGUOHQT-UHFFFAOYSA-N 0 0 195.178 0.360 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)N1CCC[C@@H]1CO 689891686 573772053 /nfs/dbraw/zinc/77/20/53/573772053.db2.gz MSHHUROIACBIHJ-HLTSFMKQSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H]1COCC[N@@H+]1[C@H](C(=O)[O-])C1CC1 84093489 573772067 /nfs/dbraw/zinc/77/20/67/573772067.db2.gz ZEVPARNPRMWWNS-APPZFPTMSA-N 0 0 199.250 0.570 10 0 ACAERN Cc1nc(C)c2nnc(N)n2c1C 238511695 573772080 /nfs/dbraw/zinc/77/20/80/573772080.db2.gz JPDVPTJBNPSBML-UHFFFAOYSA-N 0 0 177.211 0.632 10 0 ACAERN Cc1n[nH]cc1CNCc1cocn1 308714694 573772097 /nfs/dbraw/zinc/77/20/97/573772097.db2.gz ATOWXCBPANTDNK-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN C[C@]1(C2CC2)CC(=O)N(CCCO)N1 257874968 573772358 /nfs/dbraw/zinc/77/23/58/573772358.db2.gz QZCCVYPNMLPOSW-SNVBAGLBSA-N 0 0 198.266 0.274 10 0 ACAERN Cc1nc2nc(N)ccc2nc1N 238510660 573772151 /nfs/dbraw/zinc/77/21/51/573772151.db2.gz MUDBGIVYYFPSFL-UHFFFAOYSA-N 0 0 175.195 0.498 10 0 ACAERN O=CNc1ncc(Cl)nc1C=O 238511338 573772173 /nfs/dbraw/zinc/77/21/73/573772173.db2.gz FBHCMZVLPOCYIL-UHFFFAOYSA-N 0 0 185.570 0.511 10 0 ACAERN O=CNc1nc(Cl)cnc1C=O 238510406 573772190 /nfs/dbraw/zinc/77/21/90/573772190.db2.gz XISRIMRCNJODKU-UHFFFAOYSA-N 0 0 185.570 0.511 10 0 ACAERN O=S1(=O)CCC[C@H](/C=C\CO)C1 258127514 573772366 /nfs/dbraw/zinc/77/23/66/573772366.db2.gz ISQOYPCFNWFKTQ-CJKINAQCSA-N 0 0 190.264 0.360 10 0 ACAERN O=S1(=O)CCC[C@@H](/C=C\CO)C1 258127517 573772229 /nfs/dbraw/zinc/77/22/29/573772229.db2.gz ISQOYPCFNWFKTQ-XKKRXVNHSA-N 0 0 190.264 0.360 10 0 ACAERN O=S1(=O)CCC[C@@H](CCNO)C1 257875381 573772274 /nfs/dbraw/zinc/77/22/74/573772274.db2.gz UKTXSIHGLNMSBS-ZETCQYMHSA-N 0 0 193.268 0.180 10 0 ACAERN CC(F)(F)CNC/C=C\CO 717555521 573772325 /nfs/dbraw/zinc/77/23/25/573772325.db2.gz JHWQDOXOPIJPSH-IHWYPQMZSA-N 0 0 165.183 0.780 10 0 ACAERN Cc1n[nH]cc1CNCc1nnco1 308714591 573774073 /nfs/dbraw/zinc/77/40/73/573774073.db2.gz AQDGTMBSLINCFP-UHFFFAOYSA-N 0 0 193.210 0.391 10 0 ACAERN COC(OC)[C@@H](C[C@H](C)O)OC 238346248 573774077 /nfs/dbraw/zinc/77/40/77/573774077.db2.gz WIGNULLGJAUPLW-NKWVEPMBSA-N 0 0 178.228 0.391 10 0 ACAERN Cn1ccnc1Cc1ncccc1N 122616138 573774081 /nfs/dbraw/zinc/77/40/81/573774081.db2.gz CAZGJZQWXNSQFX-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1cccc1[C@@H](O)CO 238511309 573774083 /nfs/dbraw/zinc/77/40/83/573774083.db2.gz IDWDPYGJRKLPAM-ZETCQYMHSA-N 0 0 141.170 0.051 10 0 ACAERN Cc1cc(C)c(CO)c(OCCO)n1 40884002 573774106 /nfs/dbraw/zinc/77/41/06/573774106.db2.gz BLLZHLWTMYDORA-UHFFFAOYSA-N 0 0 197.234 0.562 10 0 ACAERN CN1CCCN(C2CC2)S1(=O)=O 259180660 573774113 /nfs/dbraw/zinc/77/41/13/573774113.db2.gz HKYNKOKHOXOTLA-UHFFFAOYSA-N 0 0 190.268 0.031 10 0 ACAERN CN[C@H]1Oc2ccccc2N(C)C1=O 259620813 573774118 /nfs/dbraw/zinc/77/41/18/573774118.db2.gz WDKSJZXJZIEAOS-VIFPVBQESA-N 0 0 192.218 0.587 10 0 ACAERN Cn1cccc1[C@@H]1CCC(=O)N1 238511373 573774025 /nfs/dbraw/zinc/77/40/25/573774025.db2.gz VYKRZKTWFHTTSL-ZETCQYMHSA-N 0 0 164.208 0.976 10 0 ACAERN ClC1=NCNc2ncncc21 238510649 573774048 /nfs/dbraw/zinc/77/40/48/573774048.db2.gz DGEIZHLJMXNRFQ-UHFFFAOYSA-N 0 0 168.587 0.845 10 0 ACAERN CC(=O)c1ccc(CO)n1C 108366518 573774061 /nfs/dbraw/zinc/77/40/61/573774061.db2.gz GNYGYKXIKNFXDX-UHFFFAOYSA-N 0 0 153.181 0.720 10 0 ACAERN C[C@@H]1C[C@@H](N/C=C\C(=O)[O-])CC[N@@H+]1C 308436428 573774129 /nfs/dbraw/zinc/77/41/29/573774129.db2.gz PFLBFXSXEKSPBT-DEEBLQPQSA-N 0 0 198.266 0.657 10 0 ACAERN CCC[C@@H]1CNC(=O)N1CCO 258935523 573776132 /nfs/dbraw/zinc/77/61/32/573776132.db2.gz XUBWWDDYDLGECF-SSDOTTSWSA-N 0 0 172.228 0.173 10 0 ACAERN CC(=O)Nc1cnncc1NC(C)=O 238100202 573775846 /nfs/dbraw/zinc/77/58/46/573775846.db2.gz HWGDZAQRMSVWSM-UHFFFAOYSA-N 0 0 194.194 0.393 10 0 ACAERN O=CCNc1nccc(=O)[nH]1 100206577 573775849 /nfs/dbraw/zinc/77/58/49/573775849.db2.gz JXAFZOBRWJOVAQ-ARJAWSKDSA-N 0 0 153.141 0.211 10 0 ACAERN CC[C@H](O)C(=O)NCc1ccno1 308435817 573775851 /nfs/dbraw/zinc/77/58/51/573775851.db2.gz WFWPPXPLOSLYSC-ZETCQYMHSA-N 0 0 184.195 0.062 10 0 ACAERN CC(=O)c1cc(CO)cn1C 108366512 573775859 /nfs/dbraw/zinc/77/58/59/573775859.db2.gz YOFSDRATHXVSOE-UHFFFAOYSA-N 0 0 153.181 0.720 10 0 ACAERN CC(C)(C)OC(=O)[C@H]1COC(=O)N1 238099806 573775754 /nfs/dbraw/zinc/77/57/54/573775754.db2.gz IHFVYRGXFJXWTF-RXMQYKEDSA-N 0 0 187.195 0.437 10 0 ACAERN CC[C@@H](CO)C(=O)OC[C@@H](C)CO 308435514 573775770 /nfs/dbraw/zinc/77/57/70/573775770.db2.gz WBMCLIOKEUXECQ-YUMQZZPRSA-N 0 0 190.239 0.177 10 0 ACAERN C/C=C\C(=O)N1C[C@H](OC)[C@@H](OC)C1 308435473 573775835 /nfs/dbraw/zinc/77/58/35/573775835.db2.gz MYOAKDBBEPQJNN-NSVKDGAOSA-N 0 0 199.250 0.435 10 0 ACAERN Cc1c2c(cn1C)CC(=O)NC2=O 108365526 573775779 /nfs/dbraw/zinc/77/57/79/573775779.db2.gz VUCGRBUAPWMEHC-UHFFFAOYSA-N 0 0 178.191 0.146 10 0 ACAERN CN1C(=O)Cc2cc[nH]c2C1=O 108365512 573775950 /nfs/dbraw/zinc/77/59/50/573775950.db2.gz UGNWNIKAOSYUFY-UHFFFAOYSA-N 0 0 164.164 0.169 10 0 ACAERN CC(C)C[NH2+][C@@H]1C=CS(=O)(=O)C1 84129406 573775990 /nfs/dbraw/zinc/77/59/90/573775990.db2.gz RSVIKOHDHHOLEI-MRVPVSSYSA-N 0 0 189.280 0.543 10 0 ACAERN CC[C@@H]1CCc2[nH]c(=O)[nH]c(=O)c2C1 84123083 573776019 /nfs/dbraw/zinc/77/60/19/573776019.db2.gz OFCRBGILSIBGMX-ZCFIWIBFSA-N 0 0 194.234 0.578 10 0 ACAERN O=S1(=O)C=C[C@H](NCC(F)F)C1 84131093 573776031 /nfs/dbraw/zinc/77/60/31/573776031.db2.gz DICJZDYIBBMSOW-YFKPBYRVSA-N 0 0 197.206 0.152 10 0 ACAERN NCc1nnc([C@H]2CCCOC2)s1 84116959 573776068 /nfs/dbraw/zinc/77/60/68/573776068.db2.gz WSMVAPINOWCQCQ-LURJTMIESA-N 0 0 199.279 0.891 10 0 ACAERN CC1(C)CCc2[nH]c(=O)[nH]c(=O)c2C1 84123063 573776190 /nfs/dbraw/zinc/77/61/90/573776190.db2.gz DFRKDYDMGQOHBL-UHFFFAOYSA-N 0 0 194.234 0.578 10 0 ACAERN COC12OCC(C)(CO1)CO2 259567344 573776193 /nfs/dbraw/zinc/77/61/93/573776193.db2.gz SQDLJDDLPSWBHI-UHFFFAOYSA-N 0 0 160.169 0.327 10 0 ACAERN CC[N@H+](C)C[C@@H]1C[C@@H]1C(=O)[O-] 258937072 573776195 /nfs/dbraw/zinc/77/61/95/573776195.db2.gz SNMZBHVDTKCIKT-BQBZGAKWSA-N 0 0 157.213 0.659 10 0 ACAERN Cn1cccc1[C@@H]1COCC(=O)N1 238512080 573777138 /nfs/dbraw/zinc/77/71/38/573777138.db2.gz ZAVABSRPZRQBHC-ZETCQYMHSA-N 0 0 180.207 0.213 10 0 ACAERN CCC[NH2+][C@@H]1C=CS(=O)(=O)C1 84128471 573777403 /nfs/dbraw/zinc/77/74/03/573777403.db2.gz YSTDFQFOHGTFAF-SSDOTTSWSA-N 0 0 175.253 0.297 10 0 ACAERN CCC[C@H](C)N(C)N 87100538 573777434 /nfs/dbraw/zinc/77/74/34/573777434.db2.gz GXQTWFFYZDGBLN-LURJTMIESA-N 0 0 116.208 0.981 10 0 ACAERN CCCOC(=O)[C@@H](O)C1CC1 393589794 573777439 /nfs/dbraw/zinc/77/74/39/573777439.db2.gz HJJUZDQNCJRTFT-ZETCQYMHSA-N 0 0 158.197 0.711 10 0 ACAERN c1cn(C2CC2)c([C@H]2COCCN2)n1 76136754 573777450 /nfs/dbraw/zinc/77/74/50/573777450.db2.gz HXBVVBRFCJWFNI-SECBINFHSA-N 0 0 193.250 0.879 10 0 ACAERN O=C1CC[C@H]2C[C@H](O)CCN12 108366650 573777079 /nfs/dbraw/zinc/77/70/79/573777079.db2.gz STJZDQPLOKWGDM-NKWVEPMBSA-N 0 0 155.197 0.132 10 0 ACAERN [NH3+][C@@H]1COc2ccc(C(=O)[O-])cc2C1 257875472 573777083 /nfs/dbraw/zinc/77/70/83/573777083.db2.gz UMAFEAFZXJSZAS-QMMMGPOBSA-N 0 0 193.202 0.647 10 0 ACAERN CC[C@@H](C)[NH2+][C@@H]1C=CS(=O)(=O)C1 84128744 573777113 /nfs/dbraw/zinc/77/71/13/573777113.db2.gz CNBRQJMHCTVJRQ-HTQZYQBOSA-N 0 0 189.280 0.685 10 0 ACAERN COC(=O)C(=O)Nc1cccs1 258941413 573777115 /nfs/dbraw/zinc/77/71/15/573777115.db2.gz YMGAFIJPBIGTRW-UHFFFAOYSA-N 0 0 185.204 0.860 10 0 ACAERN O=C1CCN(c2ccccc2O)N1 108369200 573777144 /nfs/dbraw/zinc/77/71/44/573777144.db2.gz YLCWDUOJMHOGNI-UHFFFAOYSA-N 0 0 178.191 0.634 10 0 ACAERN C=C=CC[C@@H](NC(C)=O)C(=O)OC 238347091 573777152 /nfs/dbraw/zinc/77/71/52/573777152.db2.gz AFGILBYFFQFDDU-MRVPVSSYSA-N 0 0 183.207 0.395 10 0 ACAERN C[C@]12CCCC[C@]1(O)NC(=O)[C@@H](O)C2 238512638 573777157 /nfs/dbraw/zinc/77/71/57/573777157.db2.gz ZFQMRFJOACAUPO-FXBDTBDDSA-N 0 0 199.250 0.136 10 0 ACAERN Cn1cccc1[C@@H]1CNC(=O)C1 238511949 573777163 /nfs/dbraw/zinc/77/71/63/573777163.db2.gz RGKNUFBCICBCKT-ZETCQYMHSA-N 0 0 164.208 0.629 10 0 ACAERN C[C@@H]1C(=O)[C@]2(C)O[C@@H]2C[C@@H]1O 238513241 573777170 /nfs/dbraw/zinc/77/71/70/573777170.db2.gz NVDKZXNVWSYXPV-LZCNBPATSA-N 0 0 156.181 0.114 10 0 ACAERN CCCOC(=O)[C@H](O)C1CC1 393589793 573777221 /nfs/dbraw/zinc/77/72/21/573777221.db2.gz HJJUZDQNCJRTFT-SSDOTTSWSA-N 0 0 158.197 0.711 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])[C@H]2CCCCC[C@H]21 100205223 573777228 /nfs/dbraw/zinc/77/72/28/573777228.db2.gz JMAHIVFKZRYQCU-SRSLHRDFSA-N 0 0 169.224 0.979 10 0 ACAERN OCc1noc(C[C@H]2CCCOC2)n1 257876801 573777234 /nfs/dbraw/zinc/77/72/34/573777234.db2.gz AYJRFBKDGWMEOM-SSDOTTSWSA-N 0 0 198.222 0.531 10 0 ACAERN CC[C@@H](C)CNN1CCN(C)CC1 214395108 573777256 /nfs/dbraw/zinc/77/72/56/573777256.db2.gz OUZKMMAMEGUQGL-SNVBAGLBSA-N 0 0 185.315 0.785 10 0 ACAERN C[C@@]1(C2CC2)NC(=O)[C@H]2CCCN21 238511983 573777281 /nfs/dbraw/zinc/77/72/81/573777281.db2.gz OIWVLQJLTLJNMW-PSASIEDQSA-N 0 0 180.251 0.707 10 0 ACAERN CC[C@H]1CCc2[nH]c(=O)[nH]c(=O)c2C1 84123087 573777306 /nfs/dbraw/zinc/77/73/06/573777306.db2.gz OFCRBGILSIBGMX-LURJTMIESA-N 0 0 194.234 0.578 10 0 ACAERN N[C@@H](F)C1CCOCC1 257875563 573777337 /nfs/dbraw/zinc/77/73/37/573777337.db2.gz ZHEVISZWQUFJSW-ZCFIWIBFSA-N 0 0 133.166 0.667 10 0 ACAERN C[C@@]1(C2CC2)CC(=O)N(CCCO)O1 257876894 573777345 /nfs/dbraw/zinc/77/73/45/573777345.db2.gz RILFQZNPJQCCDP-JTQLQIEISA-N 0 0 199.250 0.701 10 0 ACAERN Cc1nc(C[NH3+])[n-]c(=O)c1F 108366738 573777346 /nfs/dbraw/zinc/77/73/46/573777346.db2.gz NUNQFBSMPHVQJZ-UHFFFAOYSA-N 0 0 157.148 0.088 10 0 ACAERN Cc1nc2c(n1N)NCCC2 76131911 573777377 /nfs/dbraw/zinc/77/73/77/573777377.db2.gz UZUDRGJBCRVJIZ-UHFFFAOYSA-N 0 0 152.201 0.263 10 0 ACAERN CC(=O)Nc1sc(=O)n(C)c1C 238106687 573777393 /nfs/dbraw/zinc/77/73/93/573777393.db2.gz ZBJNSUQDFUJWNT-UHFFFAOYSA-N 0 0 186.236 0.714 10 0 ACAERN NN(CC1CC1)CC1CC1 87100661 573777465 /nfs/dbraw/zinc/77/74/65/573777465.db2.gz LCTIAYALSHFPRK-UHFFFAOYSA-N 0 0 140.230 0.982 10 0 ACAERN CC[C@@H]1CO[C@H](C)CN1N 87100511 573777471 /nfs/dbraw/zinc/77/74/71/573777471.db2.gz AGAYKMRVEPIVDH-RNFRBKRXSA-N 0 0 144.218 0.359 10 0 ACAERN Cn1cccc1[C@H]1CNC(=O)C1 238513556 573777474 /nfs/dbraw/zinc/77/74/74/573777474.db2.gz RGKNUFBCICBCKT-SSDOTTSWSA-N 0 0 164.208 0.629 10 0 ACAERN Cc1c([C@H]2CCC[NH2+]2)o[n-]c1=O 238512923 573777480 /nfs/dbraw/zinc/77/74/80/573777480.db2.gz UISHEPGQRDZZTC-ZCFIWIBFSA-N 0 0 168.196 0.701 10 0 ACAERN CN(N)C[C@@H]1CCCOC1 87100624 573777485 /nfs/dbraw/zinc/77/74/85/573777485.db2.gz UNJYUUBZKKRKLI-ZETCQYMHSA-N 0 0 144.218 0.219 10 0 ACAERN Cn1cccc1[C@H]1COCC(=O)N1 238513649 573777486 /nfs/dbraw/zinc/77/74/86/573777486.db2.gz ZAVABSRPZRQBHC-SSDOTTSWSA-N 0 0 180.207 0.213 10 0 ACAERN C[C@@H](O)c1nc2c(n1N)CCCC2 76122030 573777488 /nfs/dbraw/zinc/77/74/88/573777488.db2.gz ALLCGSMERTVZAN-ZCFIWIBFSA-N 0 0 181.239 0.529 10 0 ACAERN CC(C)(C)[C@](C)(O)[C@@H](O)CO 238106322 573777491 /nfs/dbraw/zinc/77/74/91/573777491.db2.gz BTCDHMGLFCPAOY-POYBYMJQSA-N 0 0 162.229 0.137 10 0 ACAERN OC[C@H]1Cc2ccc(O)cc2O1 108367485 573777499 /nfs/dbraw/zinc/77/74/99/573777499.db2.gz YDCJMURVWFPTSE-MRVPVSSYSA-N 0 0 166.176 0.688 10 0 ACAERN CC[C@H](C)CN(C)N 87100500 573777508 /nfs/dbraw/zinc/77/75/08/573777508.db2.gz LDNDEIPVLPRNML-LURJTMIESA-N 0 0 116.208 0.838 10 0 ACAERN Cc1cc([C@@H]2CNC(=O)C2)cc(=O)[nH]1 238513456 573777530 /nfs/dbraw/zinc/77/75/30/573777530.db2.gz JCGXXGZMWGQOKT-QMMMGPOBSA-N 0 0 192.218 0.699 10 0 ACAERN CCn1nc(C=O)c2c1CN(C)CC2 257876249 573777564 /nfs/dbraw/zinc/77/75/64/573777564.db2.gz UOCZBYUEBGYIGI-UHFFFAOYSA-N 0 0 193.250 0.703 10 0 ACAERN CC(=O)NC[C@@H]1CCC[C@@H](CO)C1 108370512 573777565 /nfs/dbraw/zinc/77/75/65/573777565.db2.gz OKTROJOKEHZARB-NXEZZACHSA-N 0 0 185.267 0.921 10 0 ACAERN C[C@H]1CC[C@@H](C)CN1N 87100931 573777567 /nfs/dbraw/zinc/77/75/67/573777567.db2.gz JXCRXLXRZJWWAJ-RQJHMYQMSA-N 0 0 128.219 0.981 10 0 ACAERN Cc1nc2ncnn2c(N)c1C(F)F 238512271 573777572 /nfs/dbraw/zinc/77/75/72/573777572.db2.gz LVNGXWZBWXGHJJ-UHFFFAOYSA-N 0 0 199.164 0.953 10 0 ACAERN O=C1CC[C@H]2C[C@@H](O)CCN12 108366653 573777583 /nfs/dbraw/zinc/77/75/83/573777583.db2.gz STJZDQPLOKWGDM-BQBZGAKWSA-N 0 0 155.197 0.132 10 0 ACAERN CC(=O)c1noc(C[C@H]2CCCO2)n1 257875612 573777589 /nfs/dbraw/zinc/77/75/89/573777589.db2.gz AVGHNHLKOKIPHY-SSDOTTSWSA-N 0 0 196.206 0.994 10 0 ACAERN Cc1ccc2nc(NCCO)nn2c1 87101832 573777593 /nfs/dbraw/zinc/77/75/93/573777593.db2.gz RNOBSMIIBYKIMA-UHFFFAOYSA-N 0 0 192.222 0.442 10 0 ACAERN Cc1ccc([C@@H](N)[C@@H]([NH3+])CC(=O)[O-])o1 259569902 573777602 /nfs/dbraw/zinc/77/76/02/573777602.db2.gz VMJODHCDTIGZER-RCOVLWMOSA-N 0 0 198.222 0.390 10 0 ACAERN CN(N)CC1CC1 87100669 573777612 /nfs/dbraw/zinc/77/76/12/573777612.db2.gz HEMWJHRPTJTOQO-UHFFFAOYSA-N 0 0 100.165 0.202 10 0 ACAERN C[C@@H]1C(=O)O[C@@]2(CCCCO2)[C@@H]1O 238513449 573777647 /nfs/dbraw/zinc/77/76/47/573777647.db2.gz XNPFQBQXOOQWMF-OOZYFLPDSA-N 0 0 186.207 0.437 10 0 ACAERN Cc1ccn2nc(NCCO)nc2c1 87101825 573777667 /nfs/dbraw/zinc/77/76/67/573777667.db2.gz BMUQHFUJFHETDN-UHFFFAOYSA-N 0 0 192.222 0.442 10 0 ACAERN CCN(N)C1CC1 87100483 573777675 /nfs/dbraw/zinc/77/76/75/573777675.db2.gz ZFIWNUVMYCCUCX-UHFFFAOYSA-N 0 0 100.165 0.344 10 0 ACAERN COCC[C@H](O)COc1cccnc1 258129889 573777746 /nfs/dbraw/zinc/77/77/46/573777746.db2.gz LTUFMNCXZWBFCH-VIFPVBQESA-N 0 0 197.234 0.858 10 0 ACAERN Cc1ccc2c(c1O)NC(=O)C2=O 238512433 573778262 /nfs/dbraw/zinc/77/82/62/573778262.db2.gz AEEOQSAIZMACRU-UHFFFAOYSA-N 0 0 177.159 0.835 10 0 ACAERN CC1(C)CCCN1N 87100736 573777777 /nfs/dbraw/zinc/77/77/77/573777777.db2.gz BKFIGGQSDSXUGC-UHFFFAOYSA-N 0 0 114.192 0.735 10 0 ACAERN CN(N)CC1CCOCC1 87100622 573777801 /nfs/dbraw/zinc/77/78/01/573777801.db2.gz UJXKSZZXCGHKBF-UHFFFAOYSA-N 0 0 144.218 0.219 10 0 ACAERN CC(C)(C)[C@]1(O)C[C@H]1CO 238108609 573777803 /nfs/dbraw/zinc/77/78/03/573777803.db2.gz CHVWBNQCMQTHIY-XPUUQOCRSA-N 0 0 144.214 0.776 10 0 ACAERN C[C@@H](N)c1nnc(-c2cc[nH]n2)s1 84117420 573777818 /nfs/dbraw/zinc/77/78/18/573777818.db2.gz ZGOZXCDWEYNSMG-SCSAIBSYSA-N 0 0 195.251 0.948 10 0 ACAERN CN(N)C[C@H]1CCCCO1 87100798 573777838 /nfs/dbraw/zinc/77/78/38/573777838.db2.gz UGEMERMDICTJHO-SSDOTTSWSA-N 0 0 144.218 0.361 10 0 ACAERN c1cn(C2CC2)c([C@@H]2COCCN2)n1 76136753 573777839 /nfs/dbraw/zinc/77/78/39/573777839.db2.gz HXBVVBRFCJWFNI-VIFPVBQESA-N 0 0 193.250 0.879 10 0 ACAERN C[C@H]1CCCN(N)CC1 87100618 573777856 /nfs/dbraw/zinc/77/78/56/573777856.db2.gz DNYKDHCUIVHBQB-ZETCQYMHSA-N 0 0 128.219 0.982 10 0 ACAERN NN(CC(F)(F)F)C1CC1 87100741 573778134 /nfs/dbraw/zinc/77/81/34/573778134.db2.gz BWWXPQFLUGMXKE-UHFFFAOYSA-N 0 0 154.135 0.887 10 0 ACAERN CC[C@H](C)N(N)CCOC 87100838 573777867 /nfs/dbraw/zinc/77/78/67/573777867.db2.gz CVBQCAXDLHBWQS-ZETCQYMHSA-N 0 0 146.234 0.607 10 0 ACAERN CCOCCC(=O)OC[C@@H](C)OC 393562707 573778136 /nfs/dbraw/zinc/77/81/36/573778136.db2.gz BFKJDMZKFGJCSB-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CN(N)CC(C)(C)C 87100841 573778270 /nfs/dbraw/zinc/77/82/70/573778270.db2.gz OYIORAJINSNAMU-UHFFFAOYSA-N 0 0 116.208 0.838 10 0 ACAERN NN1CCO[C@@H]2CCC[C@@H]21 87100767 573777953 /nfs/dbraw/zinc/77/79/53/573777953.db2.gz UJHQKVSSRSVGFZ-NKWVEPMBSA-N 0 0 142.202 0.113 10 0 ACAERN NC(N)c1cc(F)ccc1F 259570049 573777957 /nfs/dbraw/zinc/77/79/57/573777957.db2.gz YNRDZUOTIGUZBF-UHFFFAOYSA-N 0 0 158.151 0.881 10 0 ACAERN CN(N)CCC(F)(F)F 87100919 573777961 /nfs/dbraw/zinc/77/79/61/573777961.db2.gz UFTPPRPFOOYACF-UHFFFAOYSA-N 0 0 142.124 0.744 10 0 ACAERN C[C@H](O)c1nc2c(n1N)NCCC2 76133929 573777963 /nfs/dbraw/zinc/77/79/63/573777963.db2.gz UXSLVJHUVMSVGC-YFKPBYRVSA-N 0 0 182.227 0.008 10 0 ACAERN NCc1nnc(CC2CC2)s1 84116939 573777993 /nfs/dbraw/zinc/77/79/93/573777993.db2.gz DGHLLOSRHAFBFZ-UHFFFAOYSA-N 0 0 169.253 0.949 10 0 ACAERN O=S1(=O)C=C[C@@H](NCC(F)F)C1 84131088 573778059 /nfs/dbraw/zinc/77/80/59/573778059.db2.gz DICJZDYIBBMSOW-RXMQYKEDSA-N 0 0 197.206 0.152 10 0 ACAERN Cn1cc2ccnc(N)c2n1 238513398 573778065 /nfs/dbraw/zinc/77/80/65/573778065.db2.gz LRCZWIQTQFKYPM-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN CC(=O)Nc1nsnc1N 238106538 573778073 /nfs/dbraw/zinc/77/80/73/573778073.db2.gz COVOFWPSYMDRFK-UHFFFAOYSA-N 0 0 158.186 0.079 10 0 ACAERN C[C@H]1CCN(N)[C@H](C)C1 87100569 573778087 /nfs/dbraw/zinc/77/80/87/573778087.db2.gz HGNHHOGTAZWQCD-NKWVEPMBSA-N 0 0 128.219 0.981 10 0 ACAERN C[C@@H](C1CC1)N(C)N 87100531 573778101 /nfs/dbraw/zinc/77/81/01/573778101.db2.gz WNILYDZJCVNJGS-YFKPBYRVSA-N 0 0 114.192 0.590 10 0 ACAERN CC(C)CCN(C)N 87100866 573778114 /nfs/dbraw/zinc/77/81/14/573778114.db2.gz CMTVMESENGYPIC-UHFFFAOYSA-N 0 0 116.208 0.838 10 0 ACAERN CC1=CC(=O)NC(=O)N(C)N1 100207116 573778141 /nfs/dbraw/zinc/77/81/41/573778141.db2.gz NXGSOCQAJCVMLC-UHFFFAOYSA-N 0 0 155.157 0.417 10 0 ACAERN C[C@H]1C[C@H](NO)CO1 401901219 573778147 /nfs/dbraw/zinc/77/81/47/573778147.db2.gz OQHDEKLOYIURJW-WHFBIAKZSA-N 0 0 117.148 0.143 10 0 ACAERN CCOCCC(=O)OC[C@H](C)OC 393562708 573778160 /nfs/dbraw/zinc/77/81/60/573778160.db2.gz BFKJDMZKFGJCSB-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN NN1CCCC[C@H]1CCO 87100475 573778175 /nfs/dbraw/zinc/77/81/75/573778175.db2.gz DEXGISPSGUXJKW-ZETCQYMHSA-N 0 0 144.218 0.097 10 0 ACAERN Cc1nc(C)n2cnnc2c1N 238512273 573778193 /nfs/dbraw/zinc/77/81/93/573778193.db2.gz DOEHAGCRSMVPEV-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN Cn1cc2c(=O)ccccc2n1 238512339 573778211 /nfs/dbraw/zinc/77/82/11/573778211.db2.gz VRQBFKBRZFTZTB-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN C[C@H]1SC(C)(C)[NH2+][C@@H]1C(=O)[O-] 238512545 573778217 /nfs/dbraw/zinc/77/82/17/573778217.db2.gz DJCKULSQWCYDCN-UHNVWZDZSA-N 0 0 175.253 0.901 10 0 ACAERN O=C1NC[C@@H](c2ccco2)N1CCO 258937803 573779468 /nfs/dbraw/zinc/77/94/68/573779468.db2.gz XYFWMSZASTVDAN-ZETCQYMHSA-N 0 0 196.206 0.338 10 0 ACAERN O=c1cc(O)n2ncc(Cl)c2[nH]1 238513405 573779348 /nfs/dbraw/zinc/77/93/48/573779348.db2.gz SKOZIWCLNUJVIR-UHFFFAOYSA-N 0 0 185.570 0.519 10 0 ACAERN O=c1nc[nH]c2c(Cl)cnn12 238513431 573779462 /nfs/dbraw/zinc/77/94/62/573779462.db2.gz YKGDOJHMDVBVHG-UHFFFAOYSA-N 0 0 170.559 0.071 10 0 ACAERN CC(C)N1C[C@@](C)(CCO)OC1=O 257875665 573779491 /nfs/dbraw/zinc/77/94/91/573779491.db2.gz FAXAVMUVTURESL-SECBINFHSA-N 0 0 187.239 0.988 10 0 ACAERN CNc1nc2ccc(F)cn2n1 87101621 573779503 /nfs/dbraw/zinc/77/95/03/573779503.db2.gz WDLAMZCVNKEDOT-UHFFFAOYSA-N 0 0 166.159 0.910 10 0 ACAERN CC(=O)O[C@]1(C)C[C@@H]1C(C)=O 238108372 573779135 /nfs/dbraw/zinc/77/91/35/573779135.db2.gz NYUULKQZBMXRJQ-HTQZYQBOSA-N 0 0 156.181 0.917 10 0 ACAERN CN(N)C[C@H]1CCCOC1 87100626 573779137 /nfs/dbraw/zinc/77/91/37/573779137.db2.gz UNJYUUBZKKRKLI-SSDOTTSWSA-N 0 0 144.218 0.219 10 0 ACAERN Cc1ccc(N[C@H](CO)CCO)nc1 308736373 573779146 /nfs/dbraw/zinc/77/91/46/573779146.db2.gz LPODQLLIIJDUMF-VIFPVBQESA-N 0 0 196.250 0.545 10 0 ACAERN C[C@H](C1CC1)N(C)N 87100533 573779170 /nfs/dbraw/zinc/77/91/70/573779170.db2.gz WNILYDZJCVNJGS-RXMQYKEDSA-N 0 0 114.192 0.590 10 0 ACAERN Nc1nc([C@@H]2CCC[NH2+]2)no1 257875626 573779204 /nfs/dbraw/zinc/77/92/04/573779204.db2.gz AVPWVTQOUPMRHW-BYPYZUCNSA-N 0 0 154.173 0.076 10 0 ACAERN CCN(N)CC(F)(F)F 87100739 573779207 /nfs/dbraw/zinc/77/92/07/573779207.db2.gz VXAJCPBUKGNHJG-UHFFFAOYSA-N 0 0 142.124 0.744 10 0 ACAERN CNC(=S)C=C(C)O 100218123 573779221 /nfs/dbraw/zinc/77/92/21/573779221.db2.gz UIAQFEHQVKMPLL-ARJAWSKDSA-N 0 0 131.200 0.995 10 0 ACAERN CC(C)[C@@H](C)N(C)N 87100522 573779224 /nfs/dbraw/zinc/77/92/24/573779224.db2.gz QPMUCFAUTWKIMU-ZCFIWIBFSA-N 0 0 116.208 0.836 10 0 ACAERN CC[C@H]1CO[C@@H](C)CN1N 87100517 573779250 /nfs/dbraw/zinc/77/92/50/573779250.db2.gz AGAYKMRVEPIVDH-BQBZGAKWSA-N 0 0 144.218 0.359 10 0 ACAERN CC(C)CN1C(=O)OC[C@@H]1CO 258118798 573779271 /nfs/dbraw/zinc/77/92/71/573779271.db2.gz JWANHGDXCJQQGM-ZETCQYMHSA-N 0 0 173.212 0.456 10 0 ACAERN CCC1CCN(N)CC1 87100868 573779305 /nfs/dbraw/zinc/77/93/05/573779305.db2.gz NLLDJAMAOIOSSC-UHFFFAOYSA-N 0 0 128.219 0.982 10 0 ACAERN CCOC(=O)[C@H](N)c1ncco1 76135284 573779347 /nfs/dbraw/zinc/77/93/47/573779347.db2.gz DEASPOWGFLKELV-RXMQYKEDSA-N 0 0 170.168 0.238 10 0 ACAERN CC(=O)N[C@H]1CCC[C@@H](CO)C1 108367974 573779343 /nfs/dbraw/zinc/77/93/43/573779343.db2.gz ZJURKECLGIZENB-BDAKNGLRSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H]1C=C[C@@H]2C(=O)NC(=O)[C@@H]2C1 238513572 573779357 /nfs/dbraw/zinc/77/93/57/573779357.db2.gz ZUHKEZYNLWBJNZ-DSYKOEDSSA-N 0 0 165.192 0.471 10 0 ACAERN CCC(CC)N(C)N 87100525 573779511 /nfs/dbraw/zinc/77/95/11/573779511.db2.gz FRURVGCJPFIOIT-UHFFFAOYSA-N 0 0 116.208 0.981 10 0 ACAERN CC[C@@]1(C)CC(=O)N(CC(C)=O)N1C 257876871 573779396 /nfs/dbraw/zinc/77/93/96/573779396.db2.gz RHQJPCXLNFTQFA-JTQLQIEISA-N 0 0 198.266 0.823 10 0 ACAERN CC(C)[C@H](C)N(C)N 87100524 573779405 /nfs/dbraw/zinc/77/94/05/573779405.db2.gz QPMUCFAUTWKIMU-LURJTMIESA-N 0 0 116.208 0.836 10 0 ACAERN CC(C)/C=C1/NC(=O)[C@@H](C)NC1=O 100218857 573779433 /nfs/dbraw/zinc/77/94/33/573779433.db2.gz CMAZZORFNVWTEF-LTYDNXFVSA-N 0 0 182.223 0.161 10 0 ACAERN C[C@@H]1C[C@@H]1CN(C)N 87100644 573779524 /nfs/dbraw/zinc/77/95/24/573779524.db2.gz DEDQSLPNILYKKK-PHDIDXHHSA-N 0 0 114.192 0.448 10 0 ACAERN Cc1ccc([C@H](N)[C@H]([NH3+])CC(=O)[O-])o1 259569894 573779530 /nfs/dbraw/zinc/77/95/30/573779530.db2.gz VMJODHCDTIGZER-HZGVNTEJSA-N 0 0 198.222 0.390 10 0 ACAERN Cc1nc(C)n2c1CCNC2=O 238513153 573779549 /nfs/dbraw/zinc/77/95/49/573779549.db2.gz YUAORFNCFANYKS-UHFFFAOYSA-N 0 0 165.196 0.614 10 0 ACAERN CCC(C)(C)N(C)N 87100641 573779571 /nfs/dbraw/zinc/77/95/71/573779571.db2.gz PXSHQKYBEXIXQQ-UHFFFAOYSA-N 0 0 116.208 0.981 10 0 ACAERN COC[C@H](C)[N@@H+]1CCC[C@H]1C(=O)[O-] 238347684 573779584 /nfs/dbraw/zinc/77/95/84/573779584.db2.gz FOARTAZRUAOVBY-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN Cn1cccc1[C@H](O)CO 238513068 573779635 /nfs/dbraw/zinc/77/96/35/573779635.db2.gz IDWDPYGJRKLPAM-SSDOTTSWSA-N 0 0 141.170 0.051 10 0 ACAERN OC[C@@H]1Cc2cccc(O)c2O1 108367470 573779626 /nfs/dbraw/zinc/77/96/26/573779626.db2.gz YQNYQUCGCWQKAB-ZETCQYMHSA-N 0 0 166.176 0.688 10 0 ACAERN CC/C=C\[C@H](O)C(C)=O 100217808 573779639 /nfs/dbraw/zinc/77/96/39/573779639.db2.gz FHKIQZPHDMUUQU-MJSGSUOKSA-N 0 0 128.171 0.903 10 0 ACAERN CCCO[C@H]1CCCN(N)C1 87100881 573780930 /nfs/dbraw/zinc/78/09/30/573780930.db2.gz YAAIKRIWFPWQFB-QMMMGPOBSA-N 0 0 158.245 0.751 10 0 ACAERN CC[C@](C)(CO)CC(=O)OC 258515027 573779697 /nfs/dbraw/zinc/77/96/97/573779697.db2.gz LTHOFUDUZDWGFB-QMMMGPOBSA-N 0 0 160.213 0.958 10 0 ACAERN CN(N)C[C@@H]1CCCCO1 87100797 573779716 /nfs/dbraw/zinc/77/97/16/573779716.db2.gz UGEMERMDICTJHO-ZETCQYMHSA-N 0 0 144.218 0.361 10 0 ACAERN CC(C)(C(N)=O)[C@H]1CC[C@H](C(N)=O)C1 238106571 573779729 /nfs/dbraw/zinc/77/97/29/573779729.db2.gz VUMLIPOYCDTGCM-BQBZGAKWSA-N 0 0 198.266 0.400 10 0 ACAERN CCN(N)[C@H](C)COC 87100752 573779730 /nfs/dbraw/zinc/77/97/30/573779730.db2.gz OQJQBODPWPOUSH-ZCFIWIBFSA-N 0 0 132.207 0.217 10 0 ACAERN CCC[C@@H](C)N(C)N 87100536 573779782 /nfs/dbraw/zinc/77/97/82/573779782.db2.gz GXQTWFFYZDGBLN-ZCFIWIBFSA-N 0 0 116.208 0.981 10 0 ACAERN COCCN(C(N)=O)C(C)C 131184328 573779816 /nfs/dbraw/zinc/77/98/16/573779816.db2.gz LTISLCDIKNIPIK-UHFFFAOYSA-N 0 0 160.217 0.422 10 0 ACAERN CC(=O)O[C@@H]1C(=O)C[C@H]2CC[C@H]12 238106911 573779828 /nfs/dbraw/zinc/77/98/28/573779828.db2.gz OQGFSAKWKYFQGW-FJXKBIBVSA-N 0 0 168.192 0.917 10 0 ACAERN CC[C@H](C)[S@](=O)CC(=O)OC 40957085 573785178 /nfs/dbraw/zinc/78/51/78/573785178.db2.gz VMCRKDQHNDYLSA-KGFZYKRKSA-N 0 0 178.253 0.707 10 0 ACAERN CC(C)(C)[C@]1(O)C[C@@H]1CO 238108587 573779859 /nfs/dbraw/zinc/77/98/59/573779859.db2.gz CHVWBNQCMQTHIY-SVRRBLITSA-N 0 0 144.214 0.776 10 0 ACAERN O[C@H]1COc2cc3c(cc21)OCO3 84150415 573779886 /nfs/dbraw/zinc/77/98/86/573779886.db2.gz OXCJNRKTYOZIHL-LURJTMIESA-N 0 0 180.159 0.841 10 0 ACAERN CCOCCN(N)CC 87100607 573779887 /nfs/dbraw/zinc/77/98/87/573779887.db2.gz UELONOMDEPIHCI-UHFFFAOYSA-N 0 0 132.207 0.219 10 0 ACAERN NN1CCO[C@H]2CCC[C@H]21 87100768 573779898 /nfs/dbraw/zinc/77/98/98/573779898.db2.gz UJHQKVSSRSVGFZ-RQJHMYQMSA-N 0 0 142.202 0.113 10 0 ACAERN Cn1cc(C[NH+](C)C)cc1C(=O)[O-] 108369803 573779909 /nfs/dbraw/zinc/77/99/09/573779909.db2.gz FGSQOSYBBBXBDQ-UHFFFAOYSA-N 0 0 182.223 0.785 10 0 ACAERN C[C@H]1CCCN(N)[C@@H]1C 87100566 573779956 /nfs/dbraw/zinc/77/99/56/573779956.db2.gz GQCQTEPAFHEJTH-NKWVEPMBSA-N 0 0 128.219 0.981 10 0 ACAERN Cc1csc(=N)n1CCO 100231937 573779963 /nfs/dbraw/zinc/77/99/63/573779963.db2.gz LTAHXSHMZNLNRJ-UHFFFAOYSA-N 0 0 158.226 0.330 10 0 ACAERN CC(=O)N[C@H]1CCC[C@H](CO)C1 108367970 573779994 /nfs/dbraw/zinc/77/99/94/573779994.db2.gz ZJURKECLGIZENB-IUCAKERBSA-N 0 0 171.240 0.674 10 0 ACAERN CC(=O)N/C(C)=C/C(=O)OC(C)C 100223604 573779999 /nfs/dbraw/zinc/77/99/99/573779999.db2.gz UJHKMCNHWFYOMV-FNORWQNLSA-N 0 0 185.223 0.978 10 0 ACAERN C[C@H](C[NH2+]CC1(O)CCC1)C(=O)[O-] 131180589 573780006 /nfs/dbraw/zinc/78/00/06/573780006.db2.gz XHGQDXQXLXILFL-SSDOTTSWSA-N 0 0 187.239 0.212 10 0 ACAERN CC(C)(C)[C@](C)(O)C(=O)C=O 238105985 573780011 /nfs/dbraw/zinc/78/00/11/573780011.db2.gz VNULBJLBRMONKO-MRVPVSSYSA-N 0 0 158.197 0.552 10 0 ACAERN C[C@H](O)c1nc2c(n1N)CCCC2 76122029 573780030 /nfs/dbraw/zinc/78/00/30/573780030.db2.gz ALLCGSMERTVZAN-LURJTMIESA-N 0 0 181.239 0.529 10 0 ACAERN CNc1nc2ccccn2n1 87101015 573780031 /nfs/dbraw/zinc/78/00/31/573780031.db2.gz ZJDHDQPQQBUPRQ-UHFFFAOYSA-N 0 0 148.169 0.771 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1CC[C@H](O)C2 257875584 573780063 /nfs/dbraw/zinc/78/00/63/573780063.db2.gz UNCWHXIGIUVLNG-LURJTMIESA-N 0 0 196.206 0.197 10 0 ACAERN CN(N)Cc1cccnc1 87100509 573780081 /nfs/dbraw/zinc/78/00/81/573780081.db2.gz CDIREMCLKMZMHJ-UHFFFAOYSA-N 0 0 137.186 0.387 10 0 ACAERN CC1(C)C=CNC=C1C(N)=O 100212748 573780083 /nfs/dbraw/zinc/78/00/83/573780083.db2.gz GZVMYWHVNPMMDP-UHFFFAOYSA-N 0 0 152.197 0.499 10 0 ACAERN CCN(N)[C@@H](C)COC 87100751 573780127 /nfs/dbraw/zinc/78/01/27/573780127.db2.gz OQJQBODPWPOUSH-LURJTMIESA-N 0 0 132.207 0.217 10 0 ACAERN CN(C)c1c/c1=N\C#N 100226293 573780940 /nfs/dbraw/zinc/78/09/40/573780940.db2.gz FAXCFPRSVVQSFY-YVMONPNESA-N 0 0 121.143 0.010 10 0 ACAERN C[C@H]([NH3+])Cc1nc(C(=O)[O-])cs1 84149698 573780149 /nfs/dbraw/zinc/78/01/49/573780149.db2.gz IOQKQSBBZRZCAF-BYPYZUCNSA-N 0 0 186.236 0.731 10 0 ACAERN COc1cccc2nnc(CCO)n12 257876377 573780171 /nfs/dbraw/zinc/78/01/71/573780171.db2.gz URMJPQPXSJNHSD-UHFFFAOYSA-N 0 0 193.206 0.273 10 0 ACAERN CN(N)CCc1ccncc1 87100561 573780179 /nfs/dbraw/zinc/78/01/79/573780179.db2.gz KCBJQFHTOYVQGY-UHFFFAOYSA-N 0 0 151.213 0.430 10 0 ACAERN Cn1cc(C[NH3+])cc1CC(=O)[O-] 108367595 573780181 /nfs/dbraw/zinc/78/01/81/573780181.db2.gz WNHNQVXIKKIOSB-UHFFFAOYSA-N 0 0 168.196 0.111 10 0 ACAERN Cc1nc(C)n(-c2cccnc2N)n1 238512188 573780193 /nfs/dbraw/zinc/78/01/93/573780193.db2.gz WNCLUSBYHXFVKE-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CCn1cc(C(=O)[O-])nc1CN(C)C 257875860 573780205 /nfs/dbraw/zinc/78/02/05/573780205.db2.gz JCXDMNPZODQKGO-UHFFFAOYSA-N 0 0 197.238 0.663 10 0 ACAERN CCC[C@H]1NCC(=O)N1CC(F)F 131192344 573780216 /nfs/dbraw/zinc/78/02/16/573780216.db2.gz CMICJSKNPHKAPX-ZETCQYMHSA-N 0 0 192.209 0.810 10 0 ACAERN Cc1cnc(C)c2c1C(=O)NC2=O 238513397 573780220 /nfs/dbraw/zinc/78/02/20/573780220.db2.gz RYCWFFANAUZNKX-UHFFFAOYSA-N 0 0 176.175 0.582 10 0 ACAERN Cc1nc(C)n2c(N)nnc2c1C 238512230 573780231 /nfs/dbraw/zinc/78/02/31/573780231.db2.gz ISPWTRBSSJGBJU-UHFFFAOYSA-N 0 0 177.211 0.632 10 0 ACAERN OC[C@@H]1Cc2ccc(O)cc2O1 108367482 573780237 /nfs/dbraw/zinc/78/02/37/573780237.db2.gz YDCJMURVWFPTSE-QMMMGPOBSA-N 0 0 166.176 0.688 10 0 ACAERN CC(=O)O[C@@H]1C(=O)C[C@@H]2CC[C@@H]21 238106937 573780242 /nfs/dbraw/zinc/78/02/42/573780242.db2.gz OQGFSAKWKYFQGW-ZKWXMUAHSA-N 0 0 168.192 0.917 10 0 ACAERN Cc1nc2ncnn2c(N)c1CCF 238512335 573780249 /nfs/dbraw/zinc/78/02/49/573780249.db2.gz RDPCKKWBMLYXBN-UHFFFAOYSA-N 0 0 195.201 0.527 10 0 ACAERN C[C@@H]1CCCN(N)[C@@H]1C 87100563 573780260 /nfs/dbraw/zinc/78/02/60/573780260.db2.gz GQCQTEPAFHEJTH-RNFRBKRXSA-N 0 0 128.219 0.981 10 0 ACAERN NN1CCC[C@H]1CCCO 87100605 573780337 /nfs/dbraw/zinc/78/03/37/573780337.db2.gz OQFJJSALCCUPAP-ZETCQYMHSA-N 0 0 144.218 0.097 10 0 ACAERN COCCc1nc2n(n1)CCCC2 258128358 573780338 /nfs/dbraw/zinc/78/03/38/573780338.db2.gz CSPOCOUGZYCWCD-UHFFFAOYSA-N 0 0 181.239 0.803 10 0 ACAERN CC[C@]1(C)CC(=O)N(CC(C)=O)N1C 257876873 573780348 /nfs/dbraw/zinc/78/03/48/573780348.db2.gz RHQJPCXLNFTQFA-SNVBAGLBSA-N 0 0 198.266 0.823 10 0 ACAERN CC(C)(C)[C@]1(O)C=CNC1=O 238108316 573780354 /nfs/dbraw/zinc/78/03/54/573780354.db2.gz ZUXGRIJUUSSMHF-QMMMGPOBSA-N 0 0 155.197 0.407 10 0 ACAERN NN(CC1CC1)C1CC1 87100909 573780363 /nfs/dbraw/zinc/78/03/63/573780363.db2.gz RXTQDEMQRJQYIE-UHFFFAOYSA-N 0 0 126.203 0.735 10 0 ACAERN Cc1cc(F)cc(C(=O)CN)c1O 108369856 573780368 /nfs/dbraw/zinc/78/03/68/573780368.db2.gz ZJMWDYOLKSFDEG-UHFFFAOYSA-N 0 0 183.182 0.981 10 0 ACAERN Nc1cn([C@@H]2CCCS2)cnc1=O 257876681 573780389 /nfs/dbraw/zinc/78/03/89/573780389.db2.gz JESRTMMGUVAEJW-ZETCQYMHSA-N 0 0 197.263 0.851 10 0 ACAERN CCn1ccnc1[C@@H]1COCCN1 76136847 573780951 /nfs/dbraw/zinc/78/09/51/573780951.db2.gz INDZMXHNDSVJDQ-QMMMGPOBSA-N 0 0 181.239 0.564 10 0 ACAERN Cc1nc(C2(N)COC2)ccc1N 238512533 573780485 /nfs/dbraw/zinc/78/04/85/573780485.db2.gz WBHCPZNWCHCGRG-UHFFFAOYSA-N 0 0 179.223 0.156 10 0 ACAERN CCC(=O)C(F)=C(C)O 100218156 573780503 /nfs/dbraw/zinc/78/05/03/573780503.db2.gz GMYLGHTUQBCZMO-LURJTMIESA-N 0 0 132.134 0.893 10 0 ACAERN CC[NH+]1CCC(c2nc(=O)o[n-]2)CC1 258117739 573780515 /nfs/dbraw/zinc/78/05/15/573780515.db2.gz TWDZGDSVYLAZRK-UHFFFAOYSA-N 0 0 197.238 0.975 10 0 ACAERN CCOC[C@H](NN)[C@](C)(CC)OC 125085065 573780518 /nfs/dbraw/zinc/78/05/18/573780518.db2.gz RDKGMLNWRYPAHK-IUCAKERBSA-N 0 0 190.287 0.670 10 0 ACAERN [NH3+][C@H]1COc2ccc(C(=O)[O-])cc2C1 257875467 573780527 /nfs/dbraw/zinc/78/05/27/573780527.db2.gz UMAFEAFZXJSZAS-MRVPVSSYSA-N 0 0 193.202 0.647 10 0 ACAERN CCc1nc(CC[NH3+])[n-]c(=O)c1F 108370359 573780536 /nfs/dbraw/zinc/78/05/36/573780536.db2.gz MBIOOKKCTSEWHC-UHFFFAOYSA-N 0 0 185.202 0.385 10 0 ACAERN CCCN(N)CC 87100490 573780541 /nfs/dbraw/zinc/78/05/41/573780541.db2.gz JWEHBOYGKRBMBV-UHFFFAOYSA-N 0 0 102.181 0.592 10 0 ACAERN CCN(N)C[C@H]1CCCO1 87100762 573780963 /nfs/dbraw/zinc/78/09/63/573780963.db2.gz UQOMQMRRFLECKR-SSDOTTSWSA-N 0 0 144.218 0.361 10 0 ACAERN [NH3+]CC[C@H](CC1CC1)C(=O)[O-] 122648404 573780565 /nfs/dbraw/zinc/78/05/65/573780565.db2.gz IEQZWXBAGSVZEM-SSDOTTSWSA-N 0 0 157.213 0.836 10 0 ACAERN CN(CCCO)C(=O)C1(F)CCC1 308436646 573780571 /nfs/dbraw/zinc/78/05/71/573780571.db2.gz WVHSFFNHDIKGSK-UHFFFAOYSA-N 0 0 189.230 0.719 10 0 ACAERN CN(N)CCc1ccccn1 87100480 573780577 /nfs/dbraw/zinc/78/05/77/573780577.db2.gz JUBAFPRQZNHSFK-UHFFFAOYSA-N 0 0 151.213 0.430 10 0 ACAERN OCCc1nnn(C2CCCCC2)n1 258514441 573780621 /nfs/dbraw/zinc/78/06/21/573780621.db2.gz FPJNBPKDLPBKFK-UHFFFAOYSA-N 0 0 196.254 0.713 10 0 ACAERN Cc1nc2n(c1C)CC(=O)CN2 108367456 573780624 /nfs/dbraw/zinc/78/06/24/573780624.db2.gz ARFIVILTHBTKRE-UHFFFAOYSA-N 0 0 165.196 0.495 10 0 ACAERN CC(=O)O[C@@H]1C(=O)[C@H]2CC=C[C@@H]21 238106827 573780636 /nfs/dbraw/zinc/78/06/36/573780636.db2.gz PNVCNBLZIBQVIU-ZKWXMUAHSA-N 0 0 166.176 0.693 10 0 ACAERN CC(C)N(N)CC1CC1 87100865 573780646 /nfs/dbraw/zinc/78/06/46/573780646.db2.gz FRHWPBRNZBCDMK-UHFFFAOYSA-N 0 0 128.219 0.981 10 0 ACAERN Cc1nc(C)n2c1CNC2=O 238513178 573780657 /nfs/dbraw/zinc/78/06/57/573780657.db2.gz GYAFXJUTLIDUTK-UHFFFAOYSA-N 0 0 151.169 0.571 10 0 ACAERN COC(=O)c1c(N)cnc2c1OCO2 257877204 573780696 /nfs/dbraw/zinc/78/06/96/573780696.db2.gz USIKUPYPNPWEAC-UHFFFAOYSA-N 0 0 196.162 0.179 10 0 ACAERN NN1CCCC[C@@H]1CCO 87100476 573780710 /nfs/dbraw/zinc/78/07/10/573780710.db2.gz DEXGISPSGUXJKW-SSDOTTSWSA-N 0 0 144.218 0.097 10 0 ACAERN Cc1cccc2nc(NCCO)nn12 87101827 573780758 /nfs/dbraw/zinc/78/07/58/573780758.db2.gz YYYXMXJJGYRWIF-UHFFFAOYSA-N 0 0 192.222 0.442 10 0 ACAERN Cc1ccc([C@@H](N)[C@H]([NH3+])CC(=O)[O-])o1 259569899 573780765 /nfs/dbraw/zinc/78/07/65/573780765.db2.gz VMJODHCDTIGZER-MUWHJKNJSA-N 0 0 198.222 0.390 10 0 ACAERN C[C@](CO)(CON)c1ccccc1O 257875434 573780768 /nfs/dbraw/zinc/78/07/68/573780768.db2.gz ULSQBUCUVGZOSF-JTQLQIEISA-N 0 0 197.234 0.533 10 0 ACAERN O[C@@H]1COc2cc3c(cc21)OCO3 84150416 573780773 /nfs/dbraw/zinc/78/07/73/573780773.db2.gz OXCJNRKTYOZIHL-ZCFIWIBFSA-N 0 0 180.159 0.841 10 0 ACAERN CC(C)(C)[C@@]1(O)C=CC(=O)N1 238108649 573780778 /nfs/dbraw/zinc/78/07/78/573780778.db2.gz ZIXUDHQPWOTPFB-QMMMGPOBSA-N 0 0 155.197 0.407 10 0 ACAERN CC[C@@H](C)CN(C)N 87100497 573780788 /nfs/dbraw/zinc/78/07/88/573780788.db2.gz LDNDEIPVLPRNML-ZCFIWIBFSA-N 0 0 116.208 0.838 10 0 ACAERN CC(=O)CC[C@H]1O[C@@]1(C)CO 238105830 573780791 /nfs/dbraw/zinc/78/07/91/573780791.db2.gz SNGXHRBEBWKWJW-SFYZADRCSA-N 0 0 158.197 0.505 10 0 ACAERN C[C@@H]1C[C@H](NO)CO1 401901218 573780797 /nfs/dbraw/zinc/78/07/97/573780797.db2.gz OQHDEKLOYIURJW-UHNVWZDZSA-N 0 0 117.148 0.143 10 0 ACAERN Nc1cn([C@H]2CCCS2)cnc1=O 257876678 573780806 /nfs/dbraw/zinc/78/08/06/573780806.db2.gz JESRTMMGUVAEJW-SSDOTTSWSA-N 0 0 197.263 0.851 10 0 ACAERN C[C@H]1C[C@H]1CN(C)N 87100650 573780828 /nfs/dbraw/zinc/78/08/28/573780828.db2.gz DEDQSLPNILYKKK-WDSKDSINSA-N 0 0 114.192 0.448 10 0 ACAERN COCCc1nc2ccc(O)cn2n1 258118008 573780835 /nfs/dbraw/zinc/78/08/35/573780835.db2.gz ZGYUFHRBHXHVTK-UHFFFAOYSA-N 0 0 193.206 0.624 10 0 ACAERN CCCO[C@@H]1CCCN(N)C1 87100879 573780839 /nfs/dbraw/zinc/78/08/39/573780839.db2.gz YAAIKRIWFPWQFB-MRVPVSSYSA-N 0 0 158.245 0.751 10 0 ACAERN C[C@@H]1CN(N)CC(C)(C)O1 87100803 573780860 /nfs/dbraw/zinc/78/08/60/573780860.db2.gz IGIZUYGZLQXSQN-ZCFIWIBFSA-N 0 0 144.218 0.359 10 0 ACAERN CC(=O)CCN1CN=NC1=S 238108293 573780871 /nfs/dbraw/zinc/78/08/71/573780871.db2.gz GRBVEKOWUMIQCO-UHFFFAOYSA-N 0 0 171.225 0.546 10 0 ACAERN Cn1c(C[NH3+])ccc1CC(=O)[O-] 108367603 573780879 /nfs/dbraw/zinc/78/08/79/573780879.db2.gz UAKNXVRAHDLUKF-UHFFFAOYSA-N 0 0 168.196 0.111 10 0 ACAERN CC(C)CN(N)C1CC1 87100787 573780896 /nfs/dbraw/zinc/78/08/96/573780896.db2.gz ZBYGABCAKYDZCP-UHFFFAOYSA-N 0 0 128.219 0.981 10 0 ACAERN CCC[C@@H]1NCC(=O)N1CC(F)F 131192084 573780954 /nfs/dbraw/zinc/78/09/54/573780954.db2.gz CMICJSKNPHKAPX-SSDOTTSWSA-N 0 0 192.209 0.810 10 0 ACAERN COC(=O)c1[nH]nc2c1CCCN2 258117770 573780958 /nfs/dbraw/zinc/78/09/58/573780958.db2.gz ZRUXSPNBFZSMQA-UHFFFAOYSA-N 0 0 181.195 0.554 10 0 ACAERN O=C1COc2nc3ccccc3n2C1 108371592 573782771 /nfs/dbraw/zinc/78/27/71/573782771.db2.gz NTJUGAUBQHRFKO-UHFFFAOYSA-N 0 0 188.186 0.998 10 0 ACAERN CNC(NC)C(C)=O 100216815 573782784 /nfs/dbraw/zinc/78/27/84/573782784.db2.gz MZKJEJVPYJLCBP-UHFFFAOYSA-N 0 0 116.164 0.172 10 0 ACAERN C[C@H](O)c1coc(CCO)n1 257873931 573782833 /nfs/dbraw/zinc/78/28/33/573782833.db2.gz ANOHSOOTIXBAAI-YFKPBYRVSA-N 0 0 157.169 0.263 10 0 ACAERN CC(=O)[C@]1(O)C[C@H]2CCC[C@@H]2O1 238111734 573782840 /nfs/dbraw/zinc/78/28/40/573782840.db2.gz SGNZDLZJTZECOT-VGMNWLOBSA-N 0 0 170.208 0.853 10 0 ACAERN C[N@@H+]1C=CC[C@@H]1C(=O)[O-] 100227548 573782881 /nfs/dbraw/zinc/78/28/81/573782881.db2.gz PEDIWVPMTTYHPJ-RXMQYKEDSA-N 0 0 127.143 0.289 10 0 ACAERN CC(C)C1CC(C(N)=O)(C(N)=O)C1 238112759 573782689 /nfs/dbraw/zinc/78/26/89/573782689.db2.gz ARQWWFGOIJHZTN-UHFFFAOYSA-N 0 0 184.239 0.009 10 0 ACAERN NC(=O)C[C@@H]1CC[C@@]2(CNC(=O)C2)C1 215399547 573782701 /nfs/dbraw/zinc/78/27/01/573782701.db2.gz MZXOFOJOLHVHTC-OIBJUYFYSA-N 0 0 196.250 0.168 10 0 ACAERN CC(=O)[C@]1(C)O[C@H]2OC=C[C@@H]21 238111165 573782711 /nfs/dbraw/zinc/78/27/11/573782711.db2.gz UQSMFFUWOAYZRT-RNJXMRFFSA-N 0 0 154.165 0.851 10 0 ACAERN CCn1ccn(CC)c1=NN 100231514 573782713 /nfs/dbraw/zinc/78/27/13/573782713.db2.gz FBZVXEAWEPIDKG-UHFFFAOYSA-N 0 0 154.217 0.104 10 0 ACAERN COc1cc(F)c(C(=O)CN)cc1O 108375039 573782741 /nfs/dbraw/zinc/78/27/41/573782741.db2.gz FFVJIRUOGPLYEP-UHFFFAOYSA-N 0 0 199.181 0.681 10 0 ACAERN CCOC(=N)c1nccn1C 122653564 573782986 /nfs/dbraw/zinc/78/29/86/573782986.db2.gz UFJFIKMEWJVEIJ-UHFFFAOYSA-N 0 0 153.185 0.782 10 0 ACAERN C[S@](=O)CC(=O)C1CCC1 238503774 573782913 /nfs/dbraw/zinc/78/29/13/573782913.db2.gz BOBKCIGRCOJKHG-JTQLQIEISA-N 0 0 160.238 0.734 10 0 ACAERN CC(C)[C@@H]1NC(=O)CC[C@@H]1C(N)=O 215398689 573782919 /nfs/dbraw/zinc/78/29/19/573782919.db2.gz ZXISPFSNVFDCKO-XPUUQOCRSA-N 0 0 184.239 0.023 10 0 ACAERN Cc1cc2c(N)ncnc2nn1 238503098 573782981 /nfs/dbraw/zinc/78/29/81/573782981.db2.gz DQRQRAXYZDPINZ-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN CCC[C@H]1CNC(=O)N1CCO 258937642 573782974 /nfs/dbraw/zinc/78/29/74/573782974.db2.gz XUBWWDDYDLGECF-ZETCQYMHSA-N 0 0 172.228 0.173 10 0 ACAERN CCCc1cc(C(=O)N2CC2)[nH]n1 308431639 573784546 /nfs/dbraw/zinc/78/45/46/573784546.db2.gz UGCMIJVIVVXSRM-UHFFFAOYSA-N 0 0 179.223 0.818 10 0 ACAERN O=C1COC[C@H](c2ccc(O)cc2)N1 108373277 573784549 /nfs/dbraw/zinc/78/45/49/573784549.db2.gz NMMCXKABAJLLJS-SECBINFHSA-N 0 0 193.202 0.580 10 0 ACAERN CC[C@H](C)NS(=O)(=O)[C@@H](C)CO 84151945 573784561 /nfs/dbraw/zinc/78/45/61/573784561.db2.gz DKPCWVPYHQIXRB-BQBZGAKWSA-N 0 0 195.284 0.085 10 0 ACAERN C[C@@H](O)[C@@H](C)NCC(F)(F)F 87127203 573785438 /nfs/dbraw/zinc/78/54/38/573785438.db2.gz LSXLHZHSKNRJBE-RFZPGFLSSA-N 0 0 171.162 0.908 10 0 ACAERN Cc1ncoc1C1=NCCN1 238504353 573785446 /nfs/dbraw/zinc/78/54/46/573785446.db2.gz LSYLMWYHACEIKI-UHFFFAOYSA-N 0 0 151.169 0.333 10 0 ACAERN Cc1cc2c(NCCO)ncnc2o1 238503364 573785457 /nfs/dbraw/zinc/78/54/57/573785457.db2.gz MQTBOLODOOOSLU-UHFFFAOYSA-N 0 0 193.206 0.935 10 0 ACAERN CC(=O)CSc1[nH]c(=O)ncc1C 238112330 573785466 /nfs/dbraw/zinc/78/54/66/573785466.db2.gz IIAZXLDKDGSNTP-UHFFFAOYSA-N 0 0 198.247 0.759 10 0 ACAERN CC[C@@H](CO)C(=O)O[C@H](C)COC 308434339 573788349 /nfs/dbraw/zinc/78/83/49/573788349.db2.gz VHHPNPCJTXXUQZ-SFYZADRCSA-N 0 0 190.239 0.583 10 0 ACAERN CC(CO)(CO)COc1cccnc1 308739584 573785508 /nfs/dbraw/zinc/78/55/08/573785508.db2.gz NSWRLBLNPIWMRX-UHFFFAOYSA-N 0 0 197.234 0.451 10 0 ACAERN CNC1(c2ccccn2)COC1 258514616 573785511 /nfs/dbraw/zinc/78/55/11/573785511.db2.gz GHZAXSVTSRBYBM-UHFFFAOYSA-N 0 0 164.208 0.527 10 0 ACAERN C[C@@]1(c2ccccn2)OC[C@@H](CO)O1 238504257 573784611 /nfs/dbraw/zinc/78/46/11/573784611.db2.gz CNXVUEMBHSINDZ-PSASIEDQSA-N 0 0 195.218 0.662 10 0 ACAERN CCCCCO[C@@H]1OC(=O)C=C1N 100242425 573784632 /nfs/dbraw/zinc/78/46/32/573784632.db2.gz ALQLFPBJFIRVDN-SECBINFHSA-N 0 0 185.223 0.919 10 0 ACAERN c1nc2c3c(n1)NCCN3CC2 238109206 573784683 /nfs/dbraw/zinc/78/46/83/573784683.db2.gz YYXRIKKMIRPFNB-UHFFFAOYSA-N 0 0 162.196 0.265 10 0 ACAERN CC(C)OC(=O)c1ccnc(N)n1 257877552 573785513 /nfs/dbraw/zinc/78/55/13/573785513.db2.gz GPNYPDGMIMTOEZ-UHFFFAOYSA-N 0 0 181.195 0.624 10 0 ACAERN CC[N@@H+]1CC[C@H](CN/C=C\C(=O)[O-])C1 308436742 573784748 /nfs/dbraw/zinc/78/47/48/573784748.db2.gz QCONKMDXVPNMEY-AZVKUDOFSA-N 0 0 198.266 0.516 10 0 ACAERN CC[N@@H+]1CC[C@@H](CN/C=C\C(=O)[O-])C1 308436743 573784762 /nfs/dbraw/zinc/78/47/62/573784762.db2.gz QCONKMDXVPNMEY-LVCFMKKZSA-N 0 0 198.266 0.516 10 0 ACAERN OP(O)c1ccc(F)cc1 100240356 573784769 /nfs/dbraw/zinc/78/47/69/573784769.db2.gz LXPYOZIACYSHKY-UHFFFAOYSA-N 0 0 160.084 0.748 10 0 ACAERN COC(=O)[C@H]1CC[C@H]2CCN21 258425905 573784787 /nfs/dbraw/zinc/78/47/87/573784787.db2.gz CHBZISAKYIFSND-NKWVEPMBSA-N 0 0 155.197 0.396 10 0 ACAERN CC(=O)O[C@@]12C=C[C@@H](C[C@@H]1CO)O2 238109900 573784794 /nfs/dbraw/zinc/78/47/94/573784794.db2.gz QIPUIVQNLHHKGX-HRDYMLBCSA-N 0 0 184.191 0.213 10 0 ACAERN C[C@H]1C[C@@H](O)OCO1 238503642 573784796 /nfs/dbraw/zinc/78/47/96/573784796.db2.gz CEDGINRTEVONQT-WHFBIAKZSA-N 0 0 118.132 0.088 10 0 ACAERN CC[S@@](=O)[C@@H](C)CC(=O)OC 40957541 573784803 /nfs/dbraw/zinc/78/48/03/573784803.db2.gz 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/nfs/dbraw/zinc/78/49/20/573784920.db2.gz XQFUKJVHTDKKJK-UPONEAKYSA-N 0 0 178.253 0.707 10 0 ACAERN Cc1ncccc1CNN 87121573 573784936 /nfs/dbraw/zinc/78/49/36/573784936.db2.gz OIIPNAWOJXWZGV-UHFFFAOYSA-N 0 0 137.186 0.353 10 0 ACAERN NOC[C@H](O)c1ccccc1F 258426070 573785528 /nfs/dbraw/zinc/78/55/28/573785528.db2.gz CJIPPVUTHDAEMX-QMMMGPOBSA-N 0 0 171.171 0.749 10 0 ACAERN COCC(=O)Cc1ccc(OC)nc1 87116071 573784990 /nfs/dbraw/zinc/78/49/90/573784990.db2.gz UYFDDAHZFYQZDV-UHFFFAOYSA-N 0 0 195.218 0.848 10 0 ACAERN [NH3+]CCc1nc(C2CC2)c(F)c(=O)[n-]1 108374499 573784992 /nfs/dbraw/zinc/78/49/92/573784992.db2.gz TVSUWZCSQSYAOZ-UHFFFAOYSA-N 0 0 197.213 0.700 10 0 ACAERN CCN1CCCC[C@@H]1ON 257877318 573784995 /nfs/dbraw/zinc/78/49/95/573784995.db2.gz DVLDODQMUGPHTI-ZETCQYMHSA-N 0 0 144.218 0.709 10 0 ACAERN CC(=O)[C@]12C[C@@]1(C)COC2=O 238109625 573784999 /nfs/dbraw/zinc/78/49/99/573784999.db2.gz KFFNNIDMEIGSBQ-YUMQZZPRSA-N 0 0 154.165 0.529 10 0 ACAERN Cc1cc2c(N)ncnc2n1CCO 238503075 573785008 /nfs/dbraw/zinc/78/50/08/573785008.db2.gz QYJHOHVGNMWNJU-UHFFFAOYSA-N 0 0 192.222 0.314 10 0 ACAERN C[C@]12CCC(=O)N1CCCN2CCO 238503427 573785031 /nfs/dbraw/zinc/78/50/31/573785031.db2.gz LDTKUQNDQAQSCH-SNVBAGLBSA-N 0 0 198.266 0.023 10 0 ACAERN C[C@H](CCc1cccnc1)NN 127204096 573785038 /nfs/dbraw/zinc/78/50/38/573785038.db2.gz BISSZVJFRODAEQ-MRVPVSSYSA-N 0 0 165.240 0.866 10 0 ACAERN O=C1CN2CC=CC=C2N1 100233389 573785042 /nfs/dbraw/zinc/78/50/42/573785042.db2.gz HFFAAUQAPVIPDL-UHFFFAOYSA-N 0 0 136.154 0.660 10 0 ACAERN NC(=O)[C@@H]1CCCC[C@@]12CNC(=O)C2 215407281 573785045 /nfs/dbraw/zinc/78/50/45/573785045.db2.gz WZMXRRYSIQIIIX-OIBJUYFYSA-N 0 0 196.250 0.168 10 0 ACAERN NC(=O)[C@@]12CCCC[C@@H]1NC(=O)CC2 215407581 573785062 /nfs/dbraw/zinc/78/50/62/573785062.db2.gz PHRZLTULOHZMAD-OIBJUYFYSA-N 0 0 196.250 0.311 10 0 ACAERN CC(=O)O[C@@]12C=C(C)NC(=O)[C@H]1CC2 238109488 573785094 /nfs/dbraw/zinc/78/50/94/573785094.db2.gz OYHVIBKMRKNSFU-SCZZXKLOSA-N 0 0 195.218 0.732 10 0 ACAERN CC(=O)NC[C@@H]1CC(C(C)C)=NO1 238112351 573785541 /nfs/dbraw/zinc/78/55/41/573785541.db2.gz ZOUGSDVVBSKDLO-QMMMGPOBSA-N 0 0 184.239 0.923 10 0 ACAERN O=C1CO[C@H](c2ccccc2O)CN1 108373306 573785120 /nfs/dbraw/zinc/78/51/20/573785120.db2.gz JWRXLDBFUBVRIR-VIFPVBQESA-N 0 0 193.202 0.580 10 0 ACAERN NC(=O)[C@@]12CCCC[C@H]1NC(=O)CC2 215407494 573785144 /nfs/dbraw/zinc/78/51/44/573785144.db2.gz PHRZLTULOHZMAD-GMSGAONNSA-N 0 0 196.250 0.311 10 0 ACAERN CC(C)(C)OC1=C(O)CNC1=O 238111106 573785147 /nfs/dbraw/zinc/78/51/47/573785147.db2.gz QIHLAEXHUSWPTF-UHFFFAOYSA-N 0 0 171.196 0.701 10 0 ACAERN COC(=O)NC1CCC(CO)CC1 108371356 573785150 /nfs/dbraw/zinc/78/51/50/573785150.db2.gz JEFKPURBOKYJAL-UHFFFAOYSA-N 0 0 187.239 0.894 10 0 ACAERN O=C1NC[C@H](F)CO1 257877767 573785151 /nfs/dbraw/zinc/78/51/51/573785151.db2.gz ZQONZFVIMVMUPG-VKHMYHEASA-N 0 0 119.095 0.064 10 0 ACAERN CCc1nc(OC)n[nH]1 87117084 573785170 /nfs/dbraw/zinc/78/51/70/573785170.db2.gz JMXRVIRGUGWKGV-UHFFFAOYSA-N 0 0 127.147 0.376 10 0 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573785578 /nfs/dbraw/zinc/78/55/78/573785578.db2.gz GFFBRTYPMOGIAR-HTQZYQBOSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)[C@H](c1ccncc1)N(C)C 258946928 573785579 /nfs/dbraw/zinc/78/55/79/573785579.db2.gz AQXFMQWPHSLUMV-VIFPVBQESA-N 0 0 194.234 0.857 10 0 ACAERN C=CC(=O)NCCCC(C)=O 221879065 573785602 /nfs/dbraw/zinc/78/56/02/573785602.db2.gz XTUJZOKSNFJCBG-UHFFFAOYSA-N 0 0 155.197 0.658 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)[C@@H](C)C[C@@H](O)O2 238503842 573786160 /nfs/dbraw/zinc/78/61/60/573786160.db2.gz OELKAIPOXQKQEH-XNCJUZBTSA-N 0 0 195.218 0.888 10 0 ACAERN CS(=O)(=O)[C@H]1CCC[C@@H](ON)C1 87118682 573785623 /nfs/dbraw/zinc/78/56/23/573785623.db2.gz PQZOCWTWWOAGCN-RQJHMYQMSA-N 0 0 193.268 0.233 10 0 ACAERN C[C@@H](O)c1coc(CCO)n1 257873929 573785698 /nfs/dbraw/zinc/78/56/98/573785698.db2.gz ANOHSOOTIXBAAI-RXMQYKEDSA-N 0 0 157.169 0.263 10 0 ACAERN C[C@@H](CCc1ccccn1)NN 127191176 573785710 /nfs/dbraw/zinc/78/57/10/573785710.db2.gz ZPXFXWXABZGNIP-QMMMGPOBSA-N 0 0 165.240 0.866 10 0 ACAERN CC[S@](=O)C[C@H](C)C(=O)OC 40957525 573785718 /nfs/dbraw/zinc/78/57/18/573785718.db2.gz IRCRHWPWCTXOKY-UPONEAKYSA-N 0 0 178.253 0.564 10 0 ACAERN COC(=N)c1nccn1C 122653291 573785726 /nfs/dbraw/zinc/78/57/26/573785726.db2.gz NBHQSCMOTXJTMT-UHFFFAOYSA-N 0 0 139.158 0.392 10 0 ACAERN NCC(=O)c1cc2c(cc1F)OCO2 108374427 573785940 /nfs/dbraw/zinc/78/59/40/573785940.db2.gz OMKADVUDMGNONY-UHFFFAOYSA-N 0 0 197.165 0.696 10 0 ACAERN Nc1ccccc1C[C@H]1CNC(=O)O1 108372931 573785766 /nfs/dbraw/zinc/78/57/66/573785766.db2.gz CAJOYRAEMJBYLW-QMMMGPOBSA-N 0 0 192.218 0.920 10 0 ACAERN CCCc1cc(N)c(=O)[nH]n1 257877334 573785775 /nfs/dbraw/zinc/78/57/75/573785775.db2.gz DVWXASHZLBTCFA-UHFFFAOYSA-N 0 0 153.185 0.305 10 0 ACAERN CO[N-]C(=O)C[NH2+]C(C1CC1)C1CC1 308739563 573785818 /nfs/dbraw/zinc/78/58/18/573785818.db2.gz NSAIDKZOFGBHNO-UHFFFAOYSA-N 0 0 198.266 0.442 10 0 ACAERN CC(=O)Nc1cc2nccc(C)n2n1 238112004 573785826 /nfs/dbraw/zinc/78/58/26/573785826.db2.gz SVJACQIADZMOCI-UHFFFAOYSA-N 0 0 190.206 0.996 10 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0.464 10 0 ACAERN C[C@]12CCC(=O)C[C@H]1O2 238503236 573785976 /nfs/dbraw/zinc/78/59/76/573785976.db2.gz LRDXKLAGPRPYCM-RQJHMYQMSA-N 0 0 126.155 0.897 10 0 ACAERN CN(CO)c1ccc2c(c1)ncn2C 258940170 573785977 /nfs/dbraw/zinc/78/59/77/573785977.db2.gz QENWQVPRSBUHDY-UHFFFAOYSA-N 0 0 191.234 0.959 10 0 ACAERN C[C@@]1(c2ccccn2)O[C@@H]1C(N)=O 238504291 573785981 /nfs/dbraw/zinc/78/59/81/573785981.db2.gz BQYPRYJDDWZGRF-APPZFPTMSA-N 0 0 178.191 0.181 10 0 ACAERN COc1nc2nc(N)ccc2[nH]1 87117280 573785986 /nfs/dbraw/zinc/78/59/86/573785986.db2.gz COQYEEBZHWMDEK-UHFFFAOYSA-N 0 0 164.168 0.549 10 0 ACAERN CCCOCCCN1CCNC1=O 131089381 573786002 /nfs/dbraw/zinc/78/60/02/573786002.db2.gz DNAHIEKVRRGLII-UHFFFAOYSA-N 0 0 186.255 0.828 10 0 ACAERN CS(=O)(=O)[C@H]1CCC[C@H](ON)C1 87118677 573786021 /nfs/dbraw/zinc/78/60/21/573786021.db2.gz PQZOCWTWWOAGCN-BQBZGAKWSA-N 0 0 193.268 0.233 10 0 ACAERN CC[S@@](=O)C[C@@H](C)C(=O)OC 40957516 573786025 /nfs/dbraw/zinc/78/60/25/573786025.db2.gz IRCRHWPWCTXOKY-KBUNVGBDSA-N 0 0 178.253 0.564 10 0 ACAERN Cc1ocnc1CN(CCO)C1CC1 127183543 573786063 /nfs/dbraw/zinc/78/60/63/573786063.db2.gz UVVYTIUJFMMQPD-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN Cc1cccn2c(=O)c(N)cnc12 238503803 573786064 /nfs/dbraw/zinc/78/60/64/573786064.db2.gz TVWDUJBQEJKCHL-UHFFFAOYSA-N 0 0 175.191 0.585 10 0 ACAERN CS(=O)(=O)[C@@H]1CCC[C@@H](ON)C1 87118680 573786098 /nfs/dbraw/zinc/78/60/98/573786098.db2.gz PQZOCWTWWOAGCN-RNFRBKRXSA-N 0 0 193.268 0.233 10 0 ACAERN CO[C@H](C)Cc1noc([C@@H](C)N)n1 127175405 573786101 /nfs/dbraw/zinc/78/61/01/573786101.db2.gz PMCXCTYZVBTSGA-PHDIDXHHSA-N 0 0 185.227 0.667 10 0 ACAERN C[S@](=O)CCCCCCO 238504148 573786112 /nfs/dbraw/zinc/78/61/12/573786112.db2.gz MEMZAORCLULBHU-JTQLQIEISA-N 0 0 164.270 0.918 10 0 ACAERN COCCOC(=O)[C@@H]1[C@@H]2CCO[C@@H]21 308431604 573786177 /nfs/dbraw/zinc/78/61/77/573786177.db2.gz UEIRUOZUUMVXBH-RNJXMRFFSA-N 0 0 186.207 0.211 10 0 ACAERN COC(=O)C[C@H]1CCOCC[C@@H]1O 259620073 573786141 /nfs/dbraw/zinc/78/61/41/573786141.db2.gz GFFBRTYPMOGIAR-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN CC1=CC(=S)NC(=S)N(C)N1 238503452 573786151 /nfs/dbraw/zinc/78/61/51/573786151.db2.gz NZQSUACGNIPSCD-UHFFFAOYSA-N 0 0 187.293 0.953 10 0 ACAERN C[C@]1(c2cnccn2)CC[NH2+]1 84179004 573786179 /nfs/dbraw/zinc/78/61/79/573786179.db2.gz BJDLDRGVDXZGKI-MRVPVSSYSA-N 0 0 149.197 0.685 10 0 ACAERN Cn1oc(=O)c2ccc(N)cc21 258514660 573786200 /nfs/dbraw/zinc/78/62/00/573786200.db2.gz LQPKNNUGPKTYTL-UHFFFAOYSA-N 0 0 164.164 0.714 10 0 ACAERN COC(=O)/C=C(\C)N1CCC(=O)CC1 308431332 573786204 /nfs/dbraw/zinc/78/62/04/573786204.db2.gz FISXLAZNSZTXIY-BQYQJAHWSA-N 0 0 197.234 0.728 10 0 ACAERN CC[C@H](C)[S@@](=O)CC(=O)OC 40957078 573786213 /nfs/dbraw/zinc/78/62/13/573786213.db2.gz VMCRKDQHNDYLSA-UPONEAKYSA-N 0 0 178.253 0.707 10 0 ACAERN Cc1cc2c(cc1C(=O)CN)OCO2 108373252 573786242 /nfs/dbraw/zinc/78/62/42/573786242.db2.gz QNOATZJZOXDVAE-UHFFFAOYSA-N 0 0 193.202 0.865 10 0 ACAERN CC[S@@](=O)[C@H](C)CC(=O)OC 40957547 573786255 /nfs/dbraw/zinc/78/62/55/573786255.db2.gz XQFUKJVHTDKKJK-KBUNVGBDSA-N 0 0 178.253 0.707 10 0 ACAERN Nc1ccc([C@@H]2COCC(=O)N2)cc1 108372943 573786258 /nfs/dbraw/zinc/78/62/58/573786258.db2.gz PSKWSTUFBSWVRL-VIFPVBQESA-N 0 0 192.218 0.456 10 0 ACAERN NOC1CCSCC1 257877843 573789501 /nfs/dbraw/zinc/78/95/01/573789501.db2.gz ZVZLMIPJUVMZLB-UHFFFAOYSA-N 0 0 133.216 0.772 10 0 ACAERN CC(C)(C)OC[C@H]1COC(=O)N1 238114014 573787879 /nfs/dbraw/zinc/78/78/79/573787879.db2.gz GALRPXQEZKCJQT-ZCFIWIBFSA-N 0 0 173.212 0.910 10 0 ACAERN CCc1cc([C@@H](C)NN)n(CC)n1 127183329 573787935 /nfs/dbraw/zinc/78/79/35/573787935.db2.gz RMIPDQHRDIVWKL-SSDOTTSWSA-N 0 0 182.271 0.990 10 0 ACAERN COc1nccnc1N[C@@H](C)CCO 308742732 573787943 /nfs/dbraw/zinc/78/79/43/573787943.db2.gz PTLGJNYZGSHLOF-ZETCQYMHSA-N 0 0 197.238 0.668 10 0 ACAERN CC(C)C[C@@]1(C(N)=O)CCC(=O)N1 215375115 573787972 /nfs/dbraw/zinc/78/79/72/573787972.db2.gz TYJINIZLSMHDGJ-SECBINFHSA-N 0 0 184.239 0.167 10 0 ACAERN Cc1cccc(CC(=O)NC=O)c1 238517147 573787983 /nfs/dbraw/zinc/78/79/83/573787983.db2.gz OTRZPSIUKZPXMH-UHFFFAOYSA-N 0 0 177.203 0.810 10 0 ACAERN CONCCOC(F)(F)F 84178100 573788036 /nfs/dbraw/zinc/78/80/36/573788036.db2.gz GMCHYYFIVUGCRR-UHFFFAOYSA-N 0 0 159.107 0.674 10 0 ACAERN CC(=O)N[C@@H]1C=C[C@@H]2OC(C)(C)O[C@H]21 238114231 573788047 /nfs/dbraw/zinc/78/80/47/573788047.db2.gz KOHWJDIRLICVLH-VGMNWLOBSA-N 0 0 197.234 0.581 10 0 ACAERN Nc1ccccc1[S@](=O)CCO 125105754 573788061 /nfs/dbraw/zinc/78/80/61/573788061.db2.gz HZAMLMYGYFEMCA-LBPRGKRZSA-N 0 0 185.248 0.369 10 0 ACAERN Cc1cnc(CC(N)=O)nc1C 238517307 573788103 /nfs/dbraw/zinc/78/81/03/573788103.db2.gz HEHGHQSHFRXINU-UHFFFAOYSA-N 0 0 165.196 0.121 10 0 ACAERN COC(=O)C1=CSCN1 100272799 573788132 /nfs/dbraw/zinc/78/81/32/573788132.db2.gz XVNZAAHYCWEIPC-UHFFFAOYSA-N 0 0 145.183 0.295 10 0 ACAERN CCO[C@H](C)c1nc(CNC)no1 308722608 573788155 /nfs/dbraw/zinc/78/81/55/573788155.db2.gz DXFPZYFOBWQAMQ-ZCFIWIBFSA-N 0 0 185.227 0.887 10 0 ACAERN C[C@]([NH3+])(Cc1ccc(O)cn1)C(=O)[O-] 238517848 573788159 /nfs/dbraw/zinc/78/81/59/573788159.db2.gz GDWNDZMLBLLYKN-VIFPVBQESA-N 0 0 196.206 0.132 10 0 ACAERN CC[C@]1(C)C[C@H]1C(=O)NCC(N)=O 308434228 573788163 /nfs/dbraw/zinc/78/81/63/573788163.db2.gz VFPIDKVMYMXMJH-IMTBSYHQSA-N 0 0 184.239 0.024 10 0 ACAERN C[C@]12CCC(=O)[C@H]1C[C@@H]2CO 238504541 573788209 /nfs/dbraw/zinc/78/82/09/573788209.db2.gz LZIPAIVIYUUOIM-ZXFLCMHBSA-N 0 0 154.209 0.984 10 0 ACAERN COC(=O)[C@H]1CC[C@@H]2CCN21 258425910 573788256 /nfs/dbraw/zinc/78/82/56/573788256.db2.gz CHBZISAKYIFSND-RNFRBKRXSA-N 0 0 155.197 0.396 10 0 ACAERN CC[C@H](CO)C(=O)O[C@@H](C)COC 308434338 573788257 /nfs/dbraw/zinc/78/82/57/573788257.db2.gz VHHPNPCJTXXUQZ-JGVFFNPUSA-N 0 0 190.239 0.583 10 0 ACAERN C[C@H]1C[C@H](C(=O)N(C)C)C[C@@H]1O 238518258 573788269 /nfs/dbraw/zinc/78/82/69/573788269.db2.gz PNRQQUOWYUDRKW-FXQIFTODSA-N 0 0 171.240 0.482 10 0 ACAERN COC(=O)CNc1ccc[nH]1 258941827 573788275 /nfs/dbraw/zinc/78/82/75/573788275.db2.gz QIRDKBNSJJYIBT-UHFFFAOYSA-N 0 0 154.169 0.600 10 0 ACAERN Cc1ccc(N)cc1C[C@@H]([NH3+])C(=O)[O-] 76160858 573788288 /nfs/dbraw/zinc/78/82/88/573788288.db2.gz XIQZLXAKQBWHGM-SECBINFHSA-N 0 0 194.234 0.532 10 0 ACAERN CC[C@H](/C=C/CCO)CO 79275770 573788319 /nfs/dbraw/zinc/78/83/19/573788319.db2.gz FJFVJKVFGPDPPT-RYEJSQLPSA-N 0 0 144.214 0.944 10 0 ACAERN NOC[C@@H](O)c1ccccc1F 258426064 573788325 /nfs/dbraw/zinc/78/83/25/573788325.db2.gz CJIPPVUTHDAEMX-MRVPVSSYSA-N 0 0 171.171 0.749 10 0 ACAERN Cc1cc(O)cc[n+]1[O-] 100285533 573788328 /nfs/dbraw/zinc/78/83/28/573788328.db2.gz WZCBZBMRRIYNDU-UHFFFAOYSA-N 0 0 125.127 0.334 10 0 ACAERN CCN(C[C@@H](C)O)C(=O)[C@H]1CCO1 308434031 573788339 /nfs/dbraw/zinc/78/83/39/573788339.db2.gz VDBNPPTXWVTVFF-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CO[C@H](C)Cc1noc(CN)n1 127174961 573788352 /nfs/dbraw/zinc/78/83/52/573788352.db2.gz HBYYDUIRSUWWBX-RXMQYKEDSA-N 0 0 171.200 0.106 10 0 ACAERN C[C@]([NH3+])(Cc1ccc(F)nc1)C(=O)[O-] 238517381 573788378 /nfs/dbraw/zinc/78/83/78/573788378.db2.gz DFVUOVWKWHABMR-VIFPVBQESA-N 0 0 198.197 0.565 10 0 ACAERN C[C@]([NH3+])(Cc1ccc(F)cn1)C(=O)[O-] 238517354 573788443 /nfs/dbraw/zinc/78/84/43/573788443.db2.gz NVDGGHZNDSLFSY-VIFPVBQESA-N 0 0 198.197 0.565 10 0 ACAERN CC1(C)CN(C(=O)OCCO)C1 390717045 573788446 /nfs/dbraw/zinc/78/84/46/573788446.db2.gz BDCXIYRTRJQWOE-UHFFFAOYSA-N 0 0 173.212 0.457 10 0 ACAERN Cc1ncc([C@H]2CC[C@H](O)O2)n1C 238518329 573788540 /nfs/dbraw/zinc/78/85/40/573788540.db2.gz XJXLYCIKWXZJRS-RKDXNWHRSA-N 0 0 182.223 0.898 10 0 ACAERN CCOC(=O)[C@@H]1NCCC12CC2 131108641 573788565 /nfs/dbraw/zinc/78/85/65/573788565.db2.gz CORIEAIGGUHJPI-ZETCQYMHSA-N 0 0 169.224 0.692 10 0 ACAERN NC(=O)C(F)(F)[C@H]1CCOC1 259620901 573788570 /nfs/dbraw/zinc/78/85/70/573788570.db2.gz FIEFYIPWQKZTIL-BYPYZUCNSA-N 0 0 165.139 0.144 10 0 ACAERN CC[C@@H](CO)C(=O)O[C@@H](C)COC 308434340 573788585 /nfs/dbraw/zinc/78/85/85/573788585.db2.gz VHHPNPCJTXXUQZ-YUMQZZPRSA-N 0 0 190.239 0.583 10 0 ACAERN C[C@@H](C[C@@H](C)O)c1ncn(C)n1 714744220 573788591 /nfs/dbraw/zinc/78/85/91/573788591.db2.gz JDZHGRQEDMEVLG-NKWVEPMBSA-N 0 0 169.228 0.690 10 0 ACAERN CN(CO)c1ccc2[nH]c(=O)oc2c1 258941698 573788614 /nfs/dbraw/zinc/78/86/14/573788614.db2.gz QFOGSIKEGISRFE-UHFFFAOYSA-N 0 0 194.190 0.507 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)C=C1O 100265136 573788803 /nfs/dbraw/zinc/78/88/03/573788803.db2.gz MYJPAVUBEKFJJY-MRVPVSSYSA-N 0 0 155.197 0.973 10 0 ACAERN COC(C)(C[C@H](C)O)OC 79274811 573788670 /nfs/dbraw/zinc/78/86/70/573788670.db2.gz ANMZUJWHIVQZDK-LURJTMIESA-N 0 0 148.202 0.766 10 0 ACAERN COc1nccnc1NC[C@@H](C)CO 308722597 573788718 /nfs/dbraw/zinc/78/87/18/573788718.db2.gz DWLKEASISJIHRM-SSDOTTSWSA-N 0 0 197.238 0.526 10 0 ACAERN CC(=O)Oc1cc(C)nnc1N 238113628 573788728 /nfs/dbraw/zinc/78/87/28/573788728.db2.gz LSGBQBHRQAJAOO-UHFFFAOYSA-N 0 0 167.168 0.293 10 0 ACAERN COC(=O)[C@@H](C)NCC1(O)CCC1 131110240 573788732 /nfs/dbraw/zinc/78/87/32/573788732.db2.gz BFYKAYAHPGGNIG-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@]1(c2cnccn2)CC[NH2+]1 84179005 573788740 /nfs/dbraw/zinc/78/87/40/573788740.db2.gz BJDLDRGVDXZGKI-QMMMGPOBSA-N 0 0 149.197 0.685 10 0 ACAERN C[C@@H](O)C[C@@H](C)c1ncn(C)n1 714744229 573788769 /nfs/dbraw/zinc/78/87/69/573788769.db2.gz JDZHGRQEDMEVLG-RNFRBKRXSA-N 0 0 169.228 0.690 10 0 ACAERN C[C@H](O)[C@H](C)N1CCC(=O)CC1 87130972 573788849 /nfs/dbraw/zinc/78/88/49/573788849.db2.gz CPTQSDFNWFSXNO-YUMQZZPRSA-N 0 0 171.240 0.421 10 0 ACAERN CC(C)C[C@]1(C(N)=O)CCC(=O)N1 215375072 573788882 /nfs/dbraw/zinc/78/88/82/573788882.db2.gz TYJINIZLSMHDGJ-VIFPVBQESA-N 0 0 184.239 0.167 10 0 ACAERN Cc1nccc(/C=C/CO)n1 125099406 573788893 /nfs/dbraw/zinc/78/88/93/573788893.db2.gz HQWMWHFUBVERPV-NSCUHMNNSA-N 0 0 150.181 0.791 10 0 ACAERN CCO[C@@H](C)c1nc(CNC)no1 308722607 573788926 /nfs/dbraw/zinc/78/89/26/573788926.db2.gz DXFPZYFOBWQAMQ-LURJTMIESA-N 0 0 185.227 0.887 10 0 ACAERN C[C@H](O)[C@@H](C)N1CCC(=O)CC1 87130973 573788927 /nfs/dbraw/zinc/78/89/27/573788927.db2.gz CPTQSDFNWFSXNO-SFYZADRCSA-N 0 0 171.240 0.421 10 0 ACAERN CCCc1c[nH]c(CO)n1 259189671 573788931 /nfs/dbraw/zinc/78/89/31/573788931.db2.gz WTBDNVNXJHCGNJ-UHFFFAOYSA-N 0 0 140.186 0.855 10 0 ACAERN CC[C@@H](C)N1CC(=O)N(C)CC1=O 259190013 573790669 /nfs/dbraw/zinc/79/06/69/573790669.db2.gz IDCRFLUSGKTELX-SSDOTTSWSA-N 0 0 184.239 0.086 10 0 ACAERN Cc1nn(CCO)c(C)c1N=O 238518218 573788973 /nfs/dbraw/zinc/78/89/73/573788973.db2.gz SGKYSKHNDYRKRD-UHFFFAOYSA-N 0 0 169.184 0.890 10 0 ACAERN COC(=O)[C@@H]1CC[C@H]2CCN21 258425898 573788998 /nfs/dbraw/zinc/78/89/98/573788998.db2.gz CHBZISAKYIFSND-BQBZGAKWSA-N 0 0 155.197 0.396 10 0 ACAERN Cc1csc(-n2nc(N)nc2N)n1 238504774 573789027 /nfs/dbraw/zinc/78/90/27/573789027.db2.gz RMEKIASMTWMWJU-UHFFFAOYSA-N 0 0 196.239 0.197 10 0 ACAERN CCc1nccn1CC(C)(CO)CO 308722314 573789037 /nfs/dbraw/zinc/78/90/37/573789037.db2.gz DVPVUBPXPDBBIX-UHFFFAOYSA-N 0 0 198.266 0.436 10 0 ACAERN COC(=O)CCC(=O)N[C@@H](C)CF 308434701 573789087 /nfs/dbraw/zinc/78/90/87/573789087.db2.gz VLAIQIBDTMSSIW-LURJTMIESA-N 0 0 191.202 0.414 10 0 ACAERN CC(C)(C)O[C@@H]1C[C@H](O)[C@@H](O)CO1 108474060 573789094 /nfs/dbraw/zinc/78/90/94/573789094.db2.gz URGDGXJAECEKCH-BIIVOSGPSA-N 0 0 190.239 0.270 10 0 ACAERN CN(O)C[C@@H]1CCCO1 257874178 573789118 /nfs/dbraw/zinc/78/91/18/573789118.db2.gz YUFAYEMOKVNVDB-LURJTMIESA-N 0 0 131.175 0.486 10 0 ACAERN C[C@H](CCc1ccccn1)NN 127191422 573789119 /nfs/dbraw/zinc/78/91/19/573789119.db2.gz ZPXFXWXABZGNIP-MRVPVSSYSA-N 0 0 165.240 0.866 10 0 ACAERN C[C@]([NH3+])(Cc1cccc(F)n1)C(=O)[O-] 238518339 573789128 /nfs/dbraw/zinc/78/91/28/573789128.db2.gz MGKGQYQTSPDYCU-VIFPVBQESA-N 0 0 198.197 0.565 10 0 ACAERN CC1=C(O)[C@H](C(C)C)NC1=O 100265117 573789217 /nfs/dbraw/zinc/78/92/17/573789217.db2.gz QIDUAFBTUMVDDC-LURJTMIESA-N 0 0 155.197 0.973 10 0 ACAERN Cn1ccc2c1CCCNC2=O 238517909 573789237 /nfs/dbraw/zinc/78/92/37/573789237.db2.gz DUFIAXHZRAISJZ-UHFFFAOYSA-N 0 0 164.208 0.701 10 0 ACAERN CCON[C@H](C)[C@H](C)O 87130334 573789256 /nfs/dbraw/zinc/78/92/56/573789256.db2.gz QGUWQKCGHNOMRX-RITPCOANSA-N 0 0 133.191 0.297 10 0 ACAERN CC[C@]1(O)C(=O)Cc2c1cc[nH]c2=O 100277453 573789263 /nfs/dbraw/zinc/78/92/63/573789263.db2.gz MWOBUOQDRHDDDJ-SNVBAGLBSA-N 0 0 193.202 0.885 10 0 ACAERN C[C@@H](O)CN1C(=O)CCN1C1CCC1 257873977 573789298 /nfs/dbraw/zinc/78/92/98/573789298.db2.gz QYESPTHCLOTLHX-MRVPVSSYSA-N 0 0 198.266 0.369 10 0 ACAERN CC(=O)C[C@@H](C)[C@@H](C)O 87131702 573789299 /nfs/dbraw/zinc/78/92/99/573789299.db2.gz JXXNGUYHZPNXHL-IYSWYEEDSA-N 0 0 130.187 0.982 10 0 ACAERN CC[C@@]1(O)C(=O)Cc2c1cc[nH]c2=O 100277451 573789381 /nfs/dbraw/zinc/78/93/81/573789381.db2.gz MWOBUOQDRHDDDJ-JTQLQIEISA-N 0 0 193.202 0.885 10 0 ACAERN COCC(COC)n1cc(C)c(N)n1 384893808 573789395 /nfs/dbraw/zinc/78/93/95/573789395.db2.gz ZDSFXMDVBFGJGF-UHFFFAOYSA-N 0 0 199.254 0.438 10 0 ACAERN O=C([O-])/C=C\N[C@@H]1CC[N@@H+]2CCC[C@H]12 308439915 573789396 /nfs/dbraw/zinc/78/93/96/573789396.db2.gz YEHVFRBTLIPPCT-NUDHGDNISA-N 0 0 196.250 0.411 10 0 ACAERN C[C@H](O)[C@@H](C)[C@]1(C(=O)[O-])CC[NH2+]C1 87137081 573789435 /nfs/dbraw/zinc/78/94/35/573789435.db2.gz HGMLEXWPUVBJLJ-FJXKBIBVSA-N 0 0 187.239 0.068 10 0 ACAERN C[S@](=O)CC[C@@H]1CCC(=O)N1 238504482 573789451 /nfs/dbraw/zinc/78/94/51/573789451.db2.gz YYWPVDBWIMRCHB-KGFZYKRKSA-N 0 0 175.253 0.034 10 0 ACAERN CC(C)C1=CS(=O)(=O)CCN1 100268588 573789606 /nfs/dbraw/zinc/78/96/06/573789606.db2.gz HPVLESOFTZHCJW-UHFFFAOYSA-N 0 0 175.253 0.502 10 0 ACAERN C[C@@H](O)[C@@H](C)C(N)=S 87130833 573789615 /nfs/dbraw/zinc/78/96/15/573789615.db2.gz OBWFLKHRRZSMFM-QWWZWVQMSA-N 0 0 133.216 0.289 10 0 ACAERN CN(CCCO)C(=O)c1ccno1 308433429 573789618 /nfs/dbraw/zinc/78/96/18/573789618.db2.gz UXMZWYPFCRCVTD-UHFFFAOYSA-N 0 0 184.195 0.129 10 0 ACAERN COC(=O)C(=O)[C@H]1CCC[N@H+](C)C1 259185401 573789643 /nfs/dbraw/zinc/78/96/43/573789643.db2.gz NKMYZAGJMGIVPR-ZETCQYMHSA-N 0 0 185.223 0.070 10 0 ACAERN CCON[C@H](C)[C@@H](C)O 87130328 573789645 /nfs/dbraw/zinc/78/96/45/573789645.db2.gz QGUWQKCGHNOMRX-PHDIDXHHSA-N 0 0 133.191 0.297 10 0 ACAERN COC/C=C/CC(=O)OC 33841861 573789683 /nfs/dbraw/zinc/78/96/83/573789683.db2.gz FDSQFSDKVOLLOB-ONEGZZNKSA-N 0 0 144.170 0.752 10 0 ACAERN C[C@]([NH3+])(Cc1ccc(N)nc1)C(=O)[O-] 238517737 573789694 /nfs/dbraw/zinc/78/96/94/573789694.db2.gz FHWODSAIUZGDOB-VIFPVBQESA-N 0 0 195.222 0.008 10 0 ACAERN CC(C)[C@H]1OC(=O)[C@H](O)[C@H]1C 100265596 573789796 /nfs/dbraw/zinc/78/97/96/573789796.db2.gz PNUCQCDJZMDSBF-FSDSQADBSA-N 0 0 158.197 0.565 10 0 ACAERN COc1nccnc1N[C@H](C)CCO 308742729 573789800 /nfs/dbraw/zinc/78/98/00/573789800.db2.gz PTLGJNYZGSHLOF-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN CC[NH2+][C@H]1CCN(C)C[C@@H]1C(=O)[O-] 107232319 573790698 /nfs/dbraw/zinc/79/06/98/573790698.db2.gz AOPXQKZKZPKOBH-YUMQZZPRSA-N 0 0 186.255 0.001 10 0 ACAERN CNC(=O)N1CCc2ccc(N)cc21 125105728 573789829 /nfs/dbraw/zinc/78/98/29/573789829.db2.gz MPTDQQKQIGHULP-UHFFFAOYSA-N 0 0 191.234 0.971 10 0 ACAERN C/C=C/[C@H](NC)c1nnn(C)n1 642820501 573789860 /nfs/dbraw/zinc/78/98/60/573789860.db2.gz ZZJBSUJPISVFSZ-OVCGOVNKSA-N 0 0 167.216 0.047 10 0 ACAERN COCC(COC)n1cc(N)cn1 384846373 573789863 /nfs/dbraw/zinc/78/98/63/573789863.db2.gz KDLHCALLEMFVEI-UHFFFAOYSA-N 0 0 185.227 0.299 10 0 ACAERN C[C@H](O)C[C@H](C)c1ncn(C)n1 714744215 573790757 /nfs/dbraw/zinc/79/07/57/573790757.db2.gz JDZHGRQEDMEVLG-BQBZGAKWSA-N 0 0 169.228 0.690 10 0 ACAERN C[C@@]1(O)C[C@H]2C[C@@H]1CC2=O 238504424 573789948 /nfs/dbraw/zinc/78/99/48/573789948.db2.gz JAUASQWBYJGHHR-ATRFCDNQSA-N 0 0 140.182 0.736 10 0 ACAERN COC(=O)CCC(=O)N[C@H](C)CF 308434703 573789950 /nfs/dbraw/zinc/78/99/50/573789950.db2.gz VLAIQIBDTMSSIW-ZCFIWIBFSA-N 0 0 191.202 0.414 10 0 ACAERN Cc1ccc(NC(=O)CNO)cc1 238517572 573789966 /nfs/dbraw/zinc/78/99/66/573789966.db2.gz IJRJLOTTYXNUMM-UHFFFAOYSA-N 0 0 180.207 0.912 10 0 ACAERN O=C([O-])/C=C\C[NH2+]CCn1ccnc1 308433830 573789967 /nfs/dbraw/zinc/78/99/67/573789967.db2.gz HLLHBUJZHRHOLW-UPHRSURJSA-N 0 0 195.222 0.114 10 0 ACAERN CC(=O)Oc1ccc(O)c(CO)c1 238116713 573789971 /nfs/dbraw/zinc/78/99/71/573789971.db2.gz FANCXFABJRORMF-UHFFFAOYSA-N 0 0 182.175 0.810 10 0 ACAERN C[C@H](O)[C@H](C)C(N)=S 87130835 573789987 /nfs/dbraw/zinc/78/99/87/573789987.db2.gz OBWFLKHRRZSMFM-IMJSIDKUSA-N 0 0 133.216 0.289 10 0 ACAERN CCOC(=O)C1=CCCN1 100267405 573789991 /nfs/dbraw/zinc/78/99/91/573789991.db2.gz AJADRWHENHOWKK-UHFFFAOYSA-N 0 0 141.170 0.427 10 0 ACAERN O=C(NCC1CCC1)C1(CO)CC1 258943028 573790030 /nfs/dbraw/zinc/79/00/30/573790030.db2.gz MLBIPLFFMLLYOX-UHFFFAOYSA-N 0 0 183.251 0.675 10 0 ACAERN CNCc1noc([C@H]2CCCCN2)n1 257874015 573790041 /nfs/dbraw/zinc/79/00/41/573790041.db2.gz AOVXHPKNHRZKHE-SSDOTTSWSA-N 0 0 196.254 0.604 10 0 ACAERN CN(O)C[C@H]1CCCO1 257874180 573790062 /nfs/dbraw/zinc/79/00/62/573790062.db2.gz YUFAYEMOKVNVDB-ZCFIWIBFSA-N 0 0 131.175 0.486 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ccn(C)n1 87130810 573790089 /nfs/dbraw/zinc/79/00/89/573790089.db2.gz XHECMZJTWVOJAF-RNFRBKRXSA-N 0 0 169.228 0.601 10 0 ACAERN Cn1ccc([C@H]2COCC(=O)N2)c1 238516970 573790148 /nfs/dbraw/zinc/79/01/48/573790148.db2.gz KQSBMQTWADJJHW-MRVPVSSYSA-N 0 0 180.207 0.213 10 0 ACAERN Cc1[nH]c(N)c(C)c1CO 100286988 573790150 /nfs/dbraw/zinc/79/01/50/573790150.db2.gz VOEKKIOZTPHYIK-UHFFFAOYSA-N 0 0 140.186 0.706 10 0 ACAERN CC(=O)C[C@@H]1CC(=O)CC(=O)O1 238116242 573790187 /nfs/dbraw/zinc/79/01/87/573790187.db2.gz MLKXUGSIZMQCPY-SSDOTTSWSA-N 0 0 170.164 0.723 10 0 ACAERN COCCCC(=N)NC(=O)N(C)C 308433548 573790242 /nfs/dbraw/zinc/79/02/42/573790242.db2.gz UZKUISLMPWRYTA-UHFFFAOYSA-N 0 0 187.243 0.661 10 0 ACAERN CC(=O)Oc1cccnc1C=O 238120373 573790272 /nfs/dbraw/zinc/79/02/72/573790272.db2.gz VMOUEMZGKWQSEP-UHFFFAOYSA-N 0 0 165.148 0.819 10 0 ACAERN CC(=O)Cc1nnns1 259188074 573790279 /nfs/dbraw/zinc/79/02/79/573790279.db2.gz AMWFNEGXVRSDTO-UHFFFAOYSA-N 0 0 143.171 0.065 10 0 ACAERN CC(C)(C)O[C@@H]1OCC[C@@H]1O 238116897 573790321 /nfs/dbraw/zinc/79/03/21/573790321.db2.gz RAADMWOESXIGGC-BQBZGAKWSA-N 0 0 160.213 0.909 10 0 ACAERN CC/C=C/C(=O)N(CCO)C1CC1 308433899 573790322 /nfs/dbraw/zinc/79/03/22/573790322.db2.gz VAISHDNUKLFABV-ONEGZZNKSA-N 0 0 183.251 0.936 10 0 ACAERN CC(=O)C[C@@H]1CCC1=O 238116751 573790334 /nfs/dbraw/zinc/79/03/34/573790334.db2.gz CMVVCYPTVYQWQM-LURJTMIESA-N 0 0 126.155 0.945 10 0 ACAERN C[C@H](O)[C@H](C)Nn1cccc1 87130699 573790340 /nfs/dbraw/zinc/79/03/40/573790340.db2.gz WDXOIOLIMSUWQM-YUMQZZPRSA-N 0 0 154.213 0.801 10 0 ACAERN C[N@@H+]1CCC[C@H](C(=O)C[NH2+]C2CC2)C1 259188403 573790404 /nfs/dbraw/zinc/79/04/04/573790404.db2.gz NQDCQIPPPKLDGW-VIFPVBQESA-N 0 0 196.294 0.649 10 0 ACAERN C[C@H](O)C[C@@H](C)c1ncn(C)n1 714744235 573790422 /nfs/dbraw/zinc/79/04/22/573790422.db2.gz JDZHGRQEDMEVLG-RQJHMYQMSA-N 0 0 169.228 0.690 10 0 ACAERN Cc1ccc(S(=O)(=O)CCO)o1 258941939 573790426 /nfs/dbraw/zinc/79/04/26/573790426.db2.gz AACIQCQMHYGMOJ-UHFFFAOYSA-N 0 0 190.220 0.354 10 0 ACAERN Cc1ccccc1N[C@@H](C[NH3+])C(=O)[O-] 84180628 573790429 /nfs/dbraw/zinc/79/04/29/573790429.db2.gz LCASERQKXUJTPD-VIFPVBQESA-N 0 0 194.234 0.819 10 0 ACAERN CC1=CS[C@H](N)N1 100284590 573790436 /nfs/dbraw/zinc/79/04/36/573790436.db2.gz ZDFONGNYLVTCLW-SCSAIBSYSA-N 0 0 116.189 0.426 10 0 ACAERN COc1nccnc1NC[C@H](C)CO 308722598 573790438 /nfs/dbraw/zinc/79/04/38/573790438.db2.gz DWLKEASISJIHRM-ZETCQYMHSA-N 0 0 197.238 0.526 10 0 ACAERN Cc1ncc([C@@H]2CC[C@H](O)O2)n1C 238517575 573790444 /nfs/dbraw/zinc/79/04/44/573790444.db2.gz XJXLYCIKWXZJRS-DTWKUNHWSA-N 0 0 182.223 0.898 10 0 ACAERN Nc1ccccc1[S@@](=O)CCO 125105556 573790469 /nfs/dbraw/zinc/79/04/69/573790469.db2.gz HZAMLMYGYFEMCA-GFCCVEGCSA-N 0 0 185.248 0.369 10 0 ACAERN CC(C)N1N=CC(N)C1=O 100287096 573790491 /nfs/dbraw/zinc/79/04/91/573790491.db2.gz VDNTZRNYSPNHMT-UHFFFAOYSA-N 0 0 141.174 0.752 10 0 ACAERN CC(C)CC[C@@H]1C(=O)NC(=O)[C@]1(C)O 238116673 573790515 /nfs/dbraw/zinc/79/05/15/573790515.db2.gz XETZKSHGMYZAGG-GMSGAONNSA-N 0 0 199.250 0.446 10 0 ACAERN O=C([O-])/C=C\N[C@@H]1CC[N@@H+]2CCC[C@@H]12 308439914 573790522 /nfs/dbraw/zinc/79/05/22/573790522.db2.gz YEHVFRBTLIPPCT-DEEBLQPQSA-N 0 0 196.250 0.411 10 0 ACAERN CC(C)CC[C@@H]1C(=O)NC(=O)[C@@]1(C)O 238116644 573790536 /nfs/dbraw/zinc/79/05/36/573790536.db2.gz XETZKSHGMYZAGG-XCBNKYQSSA-N 0 0 199.250 0.446 10 0 ACAERN O=C([O-])/C=C\C[NH2+]CC[C@H]1CCCO1 308434139 573790558 /nfs/dbraw/zinc/79/05/58/573790558.db2.gz JKZUBSYFBNABCJ-RZXPJHQTSA-N 0 0 199.250 0.786 10 0 ACAERN C[C@]12CCC(=O)[C@H]1[C@H](CO)C2 238504623 573790597 /nfs/dbraw/zinc/79/05/97/573790597.db2.gz CZCUTBTVKVXCFA-NBEYISGCSA-N 0 0 154.209 0.984 10 0 ACAERN CC(C)[C@]1(C)NC(=O)C=C1O 100265139 573790598 /nfs/dbraw/zinc/79/05/98/573790598.db2.gz MYJPAVUBEKFJJY-QMMMGPOBSA-N 0 0 155.197 0.973 10 0 ACAERN CN(C)Cc1nc2ccc(N)cn2n1 258430689 573790609 /nfs/dbraw/zinc/79/06/09/573790609.db2.gz DKWASYQJCHHFEF-UHFFFAOYSA-N 0 0 191.238 0.373 10 0 ACAERN NC(=O)[C@H]1NC(=O)CC12CCCCC2 215376973 573790620 /nfs/dbraw/zinc/79/06/20/573790620.db2.gz PFUJULSNHOJDGZ-MRVPVSSYSA-N 0 0 196.250 0.311 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]CC1(O)CCC1 308439898 573792000 /nfs/dbraw/zinc/79/20/00/573792000.db2.gz XYFJPUIEUODQDP-YVMONPNESA-N 0 0 199.250 0.522 10 0 ACAERN NC(=O)[C@@H]1NC(=O)CC12CCCCC2 215377015 573790659 /nfs/dbraw/zinc/79/06/59/573790659.db2.gz PFUJULSNHOJDGZ-QMMMGPOBSA-N 0 0 196.250 0.311 10 0 ACAERN CC(=O)C[C@@H](C)[C@H](C)O 87131704 573790705 /nfs/dbraw/zinc/79/07/05/573790705.db2.gz JXXNGUYHZPNXHL-VDTYLAMSSA-N 0 0 130.187 0.982 10 0 ACAERN CC[C@H](C)N1CC(=O)N(C)CC1=O 259190014 573790728 /nfs/dbraw/zinc/79/07/28/573790728.db2.gz IDCRFLUSGKTELX-ZETCQYMHSA-N 0 0 184.239 0.086 10 0 ACAERN CC(C)(C)O[C@@H]1OCC[C@H]1O 238116960 573790735 /nfs/dbraw/zinc/79/07/35/573790735.db2.gz RAADMWOESXIGGC-RQJHMYQMSA-N 0 0 160.213 0.909 10 0 ACAERN C[C@H](Sc1nc(N)n[nH]1)[C@@H](C)O 87131233 573790793 /nfs/dbraw/zinc/79/07/93/573790793.db2.gz HCFBFDMBTMJAHV-DMTCNVIQSA-N 0 0 188.256 0.248 10 0 ACAERN COCCNC(=O)NOCC(F)F 308433416 573790803 /nfs/dbraw/zinc/79/08/03/573790803.db2.gz UXHHAHZQHIEPNN-UHFFFAOYSA-N 0 0 198.169 0.129 10 0 ACAERN CC(C)CCc1c(O)nc[nH]c1=O 238116714 573790809 /nfs/dbraw/zinc/79/08/09/573790809.db2.gz NLGNFPMUIBUOLH-UHFFFAOYSA-N 0 0 182.223 0.724 10 0 ACAERN Cc1ncc([C@H]2CC[C@@H](O)O2)n1C 238518290 573790820 /nfs/dbraw/zinc/79/08/20/573790820.db2.gz XJXLYCIKWXZJRS-BDAKNGLRSA-N 0 0 182.223 0.898 10 0 ACAERN O=c1nc(CC[NH+]2CCCCC2)[n-]o1 257874005 573790890 /nfs/dbraw/zinc/79/08/90/573790890.db2.gz AOMDUMCTSGMDFP-UHFFFAOYSA-N 0 0 197.238 0.804 10 0 ACAERN Cc1ncc([C@@H]2CC[C@@H](O)O2)n1C 238517546 573790898 /nfs/dbraw/zinc/79/08/98/573790898.db2.gz XJXLYCIKWXZJRS-IUCAKERBSA-N 0 0 182.223 0.898 10 0 ACAERN CC(=O)C[C@H](C)[C@@H](C)O 87131701 573791014 /nfs/dbraw/zinc/79/10/14/573791014.db2.gz JXXNGUYHZPNXHL-CAHLUQPWSA-N 0 0 130.187 0.982 10 0 ACAERN Cc1cc2nc(N)cn2c(C)n1 238518228 573791022 /nfs/dbraw/zinc/79/10/22/573791022.db2.gz XIIXXSIYAWXAIB-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN C/C(=C/C[NH2+]C1(CO)CCC1)C(=O)[O-] 308433333 573791023 /nfs/dbraw/zinc/79/10/23/573791023.db2.gz HOYLUNLMOUMLOD-BAQGIRSFSA-N 0 0 199.250 0.522 10 0 ACAERN CC(=O)N[C@@H]1CCCCN1C(C)=O 238116332 573791041 /nfs/dbraw/zinc/79/10/41/573791041.db2.gz ZSRNSVNXDIDGAF-VIFPVBQESA-N 0 0 184.239 0.481 10 0 ACAERN Cc1nn(C)c(C)c1CC[C@H](C)NN 127212974 573791094 /nfs/dbraw/zinc/79/10/94/573791094.db2.gz VIYWFKGESGQIBR-ZETCQYMHSA-N 0 0 196.298 0.821 10 0 ACAERN CC[C@@H]1[N@H+](C)CC[C@@]1(O)CC(=O)[O-] 107232740 573791121 /nfs/dbraw/zinc/79/11/21/573791121.db2.gz BLGWXVJRYNIADX-IONNQARKSA-N 0 0 187.239 0.306 10 0 ACAERN Cc1cc(C2=NCCN2)ncn1 238518377 573792024 /nfs/dbraw/zinc/79/20/24/573792024.db2.gz QVSBUTBANQMCCK-UHFFFAOYSA-N 0 0 162.196 0.135 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1nc(N)n[nH]1 87131230 573791158 /nfs/dbraw/zinc/79/11/58/573791158.db2.gz HCFBFDMBTMJAHV-IUYQGCFVSA-N 0 0 188.256 0.248 10 0 ACAERN [NH3+]C[C@@H](Nc1ccc(F)cc1)C(=O)[O-] 84180562 573791164 /nfs/dbraw/zinc/79/11/64/573791164.db2.gz ZZRFXIWXHYWPGB-MRVPVSSYSA-N 0 0 198.197 0.650 10 0 ACAERN C[C@@H](O)[C@@H](C)Nn1cccc1 87130697 573791167 /nfs/dbraw/zinc/79/11/67/573791167.db2.gz WDXOIOLIMSUWQM-HTQZYQBOSA-N 0 0 154.213 0.801 10 0 ACAERN COC(=O)c1ccc2[nH]oc(=O)c2c1 108460310 573791173 /nfs/dbraw/zinc/79/11/73/573791173.db2.gz HYPSGINFJFYLCL-UHFFFAOYSA-N 0 0 193.158 0.908 10 0 in-vitro ACAERN CO[C@H]1C[C@@H]1C(=O)c1cnn(C)c1 689990548 573791213 /nfs/dbraw/zinc/79/12/13/573791213.db2.gz OITWACPUPFLUMB-YUMQZZPRSA-N 0 0 180.207 0.638 10 0 ACAERN Nc1ccc([S@](=O)CCO)cc1 125106200 573791268 /nfs/dbraw/zinc/79/12/68/573791268.db2.gz FNOGRBRTYLOWMS-LBPRGKRZSA-N 0 0 185.248 0.369 10 0 ACAERN COC(=O)[C@H](C)NCC1(O)CCC1 131110038 573791302 /nfs/dbraw/zinc/79/13/02/573791302.db2.gz BFYKAYAHPGGNIG-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@H]1C[C@@]2(C)C[C@@](O)(C1)NC(=O)N2 238517346 573791316 /nfs/dbraw/zinc/79/13/16/573791316.db2.gz MKHNXKJDNGRYER-XVYDVKMFSA-N 0 0 184.239 0.567 10 0 ACAERN C[C@@H](CCc1ccncc1)NN 127215131 573791331 /nfs/dbraw/zinc/79/13/31/573791331.db2.gz NLYDJHIKUZTROC-QMMMGPOBSA-N 0 0 165.240 0.866 10 0 ACAERN CN(C)C(=O)N(C)Cc1ncno1 308432929 573791332 /nfs/dbraw/zinc/79/13/32/573791332.db2.gz URTKHYTYNCIXQU-UHFFFAOYSA-N 0 0 184.199 0.183 10 0 ACAERN CC[C@@]1(C)C[C@@H]1C(=O)NCC(N)=O 308434231 573791339 /nfs/dbraw/zinc/79/13/39/573791339.db2.gz VFPIDKVMYMXMJH-MUWHJKNJSA-N 0 0 184.239 0.024 10 0 ACAERN CC[C@H](O)C(=O)NCCCCOC 308433972 573791345 /nfs/dbraw/zinc/79/13/45/573791345.db2.gz VBPQGLOZVAGGDM-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN C[C@]12CCC(=O)[C@H]1[C@@H](CO)C2 238504578 573791351 /nfs/dbraw/zinc/79/13/51/573791351.db2.gz CZCUTBTVKVXCFA-FTLITQJKSA-N 0 0 154.209 0.984 10 0 ACAERN O=c1cc([C@H]2CSCC[NH2+]2)[nH]o1 107231802 573791364 /nfs/dbraw/zinc/79/13/64/573791364.db2.gz UZTZKZMHDWVBNJ-ZCFIWIBFSA-N 0 0 186.236 0.758 10 0 ACAERN C[S@](=O)CC[C@H]1CCC(=O)N1 238504645 573791382 /nfs/dbraw/zinc/79/13/82/573791382.db2.gz YYWPVDBWIMRCHB-KBUNVGBDSA-N 0 0 175.253 0.034 10 0 ACAERN C[C@@H]1[N@H+](C)CCC[C@@]1(O)CC(=O)[O-] 107232754 573791386 /nfs/dbraw/zinc/79/13/86/573791386.db2.gz IYDADOSJCSALTI-IONNQARKSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@H](O)[C@H](C)[C@]1(C(=O)[O-])CC[NH2+]C1 87137078 573791422 /nfs/dbraw/zinc/79/14/22/573791422.db2.gz HGMLEXWPUVBJLJ-ZKWXMUAHSA-N 0 0 187.239 0.068 10 0 ACAERN Cc1c[n+]([O-])cc(Cl)c1O 100293722 573791438 /nfs/dbraw/zinc/79/14/38/573791438.db2.gz WZEWYJPAJTYLAW-UHFFFAOYSA-N 0 0 159.572 0.987 10 0 ACAERN Cc1nn(C)c(C)c1CC[C@@H](C)NN 127212718 573791442 /nfs/dbraw/zinc/79/14/42/573791442.db2.gz VIYWFKGESGQIBR-SSDOTTSWSA-N 0 0 196.298 0.821 10 0 ACAERN Cc1ccc(N[C@@H](C[NH3+])C(=O)[O-])cc1 84180591 573791453 /nfs/dbraw/zinc/79/14/53/573791453.db2.gz UQZPYGXSAOVCRR-VIFPVBQESA-N 0 0 194.234 0.819 10 0 ACAERN CC[C@]1(C)C[C@@H]1C(=O)NCC(N)=O 308434225 573791462 /nfs/dbraw/zinc/79/14/62/573791462.db2.gz VFPIDKVMYMXMJH-HZGVNTEJSA-N 0 0 184.239 0.024 10 0 ACAERN OCc1nc(CNC2CC2)cs1 127217862 573791486 /nfs/dbraw/zinc/79/14/86/573791486.db2.gz FAKNPXDLFDQJHY-UHFFFAOYSA-N 0 0 184.264 0.887 10 0 ACAERN CC/C=C\C(=O)OCCO 78627742 573791490 /nfs/dbraw/zinc/79/14/90/573791490.db2.gz GZFHDDAERRBYEL-ARJAWSKDSA-N 0 0 144.170 0.488 10 0 ACAERN CCCCCOC(=O)[C@@H](N)CCO 40954418 573791499 /nfs/dbraw/zinc/79/14/99/573791499.db2.gz JAIXKOXZIXVCIF-QMMMGPOBSA-N 0 0 189.255 0.430 10 0 ACAERN O=C1C=C([O-])C[NH2+]C1 100306419 573791516 /nfs/dbraw/zinc/79/15/16/573791516.db2.gz MEBCNWBOXBLDBS-UHFFFAOYSA-N 0 0 113.116 0.779 10 0 ACAERN CC[C@H](CO)C(=O)O[C@H](C)COC 308434337 573791525 /nfs/dbraw/zinc/79/15/25/573791525.db2.gz VHHPNPCJTXXUQZ-HTQZYQBOSA-N 0 0 190.239 0.583 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1nc(N)n[nH]1 87131231 573792047 /nfs/dbraw/zinc/79/20/47/573792047.db2.gz HCFBFDMBTMJAHV-QWWZWVQMSA-N 0 0 188.256 0.248 10 0 ACAERN CON[C@@H]1CC[C@@H](C)OC1 401907806 573791539 /nfs/dbraw/zinc/79/15/39/573791539.db2.gz ICTMXWPXUXUCEL-RNFRBKRXSA-N 0 0 145.202 0.705 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)c1cnn(C)c1 689990547 573791559 /nfs/dbraw/zinc/79/15/59/573791559.db2.gz OITWACPUPFLUMB-SFYZADRCSA-N 0 0 180.207 0.638 10 0 ACAERN CCCCCOC(=O)[C@@H](N)[C@H](C)O 40954224 573792049 /nfs/dbraw/zinc/79/20/49/573792049.db2.gz ZCCXTLMKNIADIP-YUMQZZPRSA-N 0 0 189.255 0.428 10 0 ACAERN CCCCCOC(=O)[C@H](N)CO 40954226 573791700 /nfs/dbraw/zinc/79/17/00/573791700.db2.gz CITYCTKDKGHBFR-SSDOTTSWSA-N 0 0 175.228 0.039 10 0 ACAERN CON(CCO)c1nccc(C)n1 308434007 573791703 /nfs/dbraw/zinc/79/17/03/573791703.db2.gz VCDUPFKAPBKQCE-UHFFFAOYSA-N 0 0 183.211 0.145 10 0 ACAERN Cc1nccc(CN(C)CCO)n1 308433278 573791707 /nfs/dbraw/zinc/79/17/07/573791707.db2.gz UUNHLWBQCHTJMM-UHFFFAOYSA-N 0 0 181.239 0.209 10 0 ACAERN C[C@H](O)[C@H](C)Sc1nc(N)n[nH]1 87131232 573791732 /nfs/dbraw/zinc/79/17/32/573791732.db2.gz HCFBFDMBTMJAHV-IMJSIDKUSA-N 0 0 188.256 0.248 10 0 ACAERN CCCCOC(=O)[C@@H](C)C(N)=O 78628240 573791738 /nfs/dbraw/zinc/79/17/38/573791738.db2.gz GJZRXOCTEBEWSQ-LURJTMIESA-N 0 0 173.212 0.451 10 0 ACAERN CO[C@H](C)CC(=O)N1CC[C@@H](O)C1 308433360 573791769 /nfs/dbraw/zinc/79/17/69/573791769.db2.gz UWXIMDHIKAPOIE-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H]1C(=O)N[C@@H]1C(=O)OC(C)(C)C 238518435 573791772 /nfs/dbraw/zinc/79/17/72/573791772.db2.gz MKAZECDOLCOYCB-WDSKDSINSA-N 0 0 185.223 0.463 10 0 ACAERN COC(=O)C(=O)[C@@H]1CCC[N@H+](C)C1 259185398 573791782 /nfs/dbraw/zinc/79/17/82/573791782.db2.gz NKMYZAGJMGIVPR-SSDOTTSWSA-N 0 0 185.223 0.070 10 0 ACAERN CCCCOC(=O)[C@H](C)C(N)=O 78628243 573792069 /nfs/dbraw/zinc/79/20/69/573792069.db2.gz GJZRXOCTEBEWSQ-ZCFIWIBFSA-N 0 0 173.212 0.451 10 0 ACAERN CNCc1noc([C@@H]2CCCCN2)n1 257874016 573791817 /nfs/dbraw/zinc/79/18/17/573791817.db2.gz AOVXHPKNHRZKHE-ZETCQYMHSA-N 0 0 196.254 0.604 10 0 ACAERN C[C@]([NH3+])(Cc1cccc(N)n1)C(=O)[O-] 238518407 573792071 /nfs/dbraw/zinc/79/20/71/573792071.db2.gz PVNCLQRSQRURDL-VIFPVBQESA-N 0 0 195.222 0.008 10 0 ACAERN C[C@]12CCC[C@H]1C[C@@H](C(=O)[O-])[NH2+]2 238518410 573791855 /nfs/dbraw/zinc/79/18/55/573791855.db2.gz PPULEGJKQPATCQ-ZKWXMUAHSA-N 0 0 169.224 0.992 10 0 ACAERN Cc1nn(CO)c(=O)c2ccccc12 238518458 573791898 /nfs/dbraw/zinc/79/18/98/573791898.db2.gz UBBWHOSNGSMAGN-UHFFFAOYSA-N 0 0 190.202 0.655 10 0 ACAERN CC(C)CCCOC(=O)[C@@H](N)CO 40952224 573791944 /nfs/dbraw/zinc/79/19/44/573791944.db2.gz CWQXZKRRZUBSEI-QMMMGPOBSA-N 0 0 189.255 0.285 10 0 ACAERN CON[C@@H]1CC[C@H](C)OC1 401907805 573791948 /nfs/dbraw/zinc/79/19/48/573791948.db2.gz ICTMXWPXUXUCEL-NKWVEPMBSA-N 0 0 145.202 0.705 10 0 ACAERN C[C@@H]([C@@H](C)O)N1CCC(=O)CC1 87130970 573792080 /nfs/dbraw/zinc/79/20/80/573792080.db2.gz CPTQSDFNWFSXNO-JGVFFNPUSA-N 0 0 171.240 0.421 10 0 ACAERN C[C@@H](O)[C@H](C)c1cncnc1 87142158 573796372 /nfs/dbraw/zinc/79/63/72/573796372.db2.gz MLRCVRLOEQPBPW-NKWVEPMBSA-N 0 0 152.197 0.961 10 0 ACAERN C[C@H]1C[C@@](N)(C(F)(F)F)C(=O)O1 238514860 573800570 /nfs/dbraw/zinc/80/05/70/573800570.db2.gz MQSIBIVCCHAECX-UCORVYFPSA-N 0 0 183.129 0.582 10 0 ACAERN CC(=O)[C@]1(Cl)CCO[C@@]1(C)O 238103271 573793265 /nfs/dbraw/zinc/79/32/65/573793265.db2.gz DQQPIVMGLYTPDS-RNFRBKRXSA-N 0 0 178.615 0.682 10 0 ACAERN CC(=O)c1c(C)nc(N)nc1N 238120194 573793318 /nfs/dbraw/zinc/79/33/18/573793318.db2.gz NTJVWEVFAIASDU-UHFFFAOYSA-N 0 0 166.184 0.152 10 0 ACAERN C[N@@H+]1CCc2oc(N)c(C(=O)[O-])c2C1 76192391 573793345 /nfs/dbraw/zinc/79/33/45/573793345.db2.gz MNLLZNGHBPFYIB-UHFFFAOYSA-N 0 0 196.206 0.548 10 0 ACAERN OCNc1cc[nH]c1 258946251 573793010 /nfs/dbraw/zinc/79/30/10/573793010.db2.gz QXKJPIMKFSKJJP-UHFFFAOYSA-N 0 0 112.132 0.376 10 0 ACAERN CC/C=C/C(=O)OCCOC(N)=O 308440295 573793040 /nfs/dbraw/zinc/79/30/40/573793040.db2.gz YTPFCYQBKRFAMG-ONEGZZNKSA-N 0 0 187.195 0.591 10 0 ACAERN CC(C)(C(N)=O)C1(O)CCCC1 238104431 573793042 /nfs/dbraw/zinc/79/30/42/573793042.db2.gz BPQRVTYTTOIGRO-UHFFFAOYSA-N 0 0 171.240 0.803 10 0 ACAERN CC(C)(C)O[C@H]1C[C@H](O)[C@@H](O)CO1 108474057 573793043 /nfs/dbraw/zinc/79/30/43/573793043.db2.gz URGDGXJAECEKCH-FXQIFTODSA-N 0 0 190.239 0.270 10 0 ACAERN CN(C)/C=C\C(=S)N(C)C 100292298 573793097 /nfs/dbraw/zinc/79/30/97/573793097.db2.gz HZUKNCQGFLXMLZ-WAYWQWQTSA-N 0 0 158.270 0.951 10 0 ACAERN CC(C)(C(N)=O)[C@@H]1CC[C@H](C(N)=O)C1 238103596 573793098 /nfs/dbraw/zinc/79/30/98/573793098.db2.gz VUMLIPOYCDTGCM-NKWVEPMBSA-N 0 0 198.266 0.400 10 0 ACAERN CCCCCCOC(=O)[C@H](N)CO 40952829 573793104 /nfs/dbraw/zinc/79/31/04/573793104.db2.gz DJYJRDUBYBZWGK-MRVPVSSYSA-N 0 0 189.255 0.430 10 0 ACAERN CC(=O)Nc1nc[nH]c(=O)c1C 238102867 573793156 /nfs/dbraw/zinc/79/31/56/573793156.db2.gz GIUKRQKTJPGNHO-UHFFFAOYSA-N 0 0 167.168 0.037 10 0 ACAERN CCN1CCN(c2nnns2)CC1 258944811 573793188 /nfs/dbraw/zinc/79/31/88/573793188.db2.gz LAHHGTNFUWXUOH-UHFFFAOYSA-N 0 0 199.283 0.075 10 0 ACAERN Cc1cs/c(=N/C(N)=S)n1C 100304888 573793206 /nfs/dbraw/zinc/79/32/06/573793206.db2.gz DWCJKFCTSGEOJD-SOFGYWHQSA-N 0 0 187.293 0.539 10 0 ACAERN COCCCONC(=O)N(C)OC 308441535 573793215 /nfs/dbraw/zinc/79/32/15/573793215.db2.gz ZCGJQOORLMBEPU-UHFFFAOYSA-N 0 0 192.215 0.157 10 0 ACAERN Cc1nc(CCC(N)=O)ccc1O 238520786 573793230 /nfs/dbraw/zinc/79/32/30/573793230.db2.gz YLRUVJFUKORZSH-UHFFFAOYSA-N 0 0 180.207 0.514 10 0 ACAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] 87131795 573793354 /nfs/dbraw/zinc/79/33/54/573793354.db2.gz MRKDYJGQTYJOKF-BIIVOSGPSA-N 0 0 187.239 0.305 10 0 ACAERN Cc1ncc2c(c1O)C(=O)O[C@H]2O 238521157 573796322 /nfs/dbraw/zinc/79/63/22/573796322.db2.gz WSJMYHBVWACWQA-SSDOTTSWSA-N 0 0 181.147 0.257 10 0 ACAERN CNCc1noc([C@H](C)COC)n1 308730975 573796324 /nfs/dbraw/zinc/79/63/24/573796324.db2.gz JLYYGYULUMQSBW-ZCFIWIBFSA-N 0 0 185.227 0.539 10 0 ACAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@@H](C)O 308440254 573796349 /nfs/dbraw/zinc/79/63/49/573796349.db2.gz YRZRFANWICMXOV-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN C[C@H]1C[C@H](C)C(=O)N(CCCO)C1 238521000 573796425 /nfs/dbraw/zinc/79/64/25/573796425.db2.gz VLQCIAOTYJFGTJ-IUCAKERBSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@H](Sc1nncn1C)[C@@H](C)O 87139745 573796432 /nfs/dbraw/zinc/79/64/32/573796432.db2.gz JTYOJDIXJIVVPB-RITPCOANSA-N 0 0 187.268 0.677 10 0 ACAERN CCN(CCCNC(C)=O)C(C)=O 308442157 573796448 /nfs/dbraw/zinc/79/64/48/573796448.db2.gz ZGHJNKRMRORDTG-UHFFFAOYSA-N 0 0 186.255 0.381 10 0 ACAERN Cc1cc(Cl)nn1CO 238521540 573796476 /nfs/dbraw/zinc/79/64/76/573796476.db2.gz VSXSTUFWURGBGO-UHFFFAOYSA-N 0 0 146.577 0.795 10 0 ACAERN Cn1c(=N)n(C)c2cc(N)c(N)cc21 238520893 573796495 /nfs/dbraw/zinc/79/64/95/573796495.db2.gz DWLKMOXVYNVYHF-UHFFFAOYSA-N 0 0 191.238 0.161 10 0 ACAERN C[C@H](Sc1nnnn1C)[C@@H](C)O 87139542 573796497 /nfs/dbraw/zinc/79/64/97/573796497.db2.gz NNMJGGHLQKFFLF-UHNVWZDZSA-N 0 0 188.256 0.072 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1nnnn1C 87139538 573798659 /nfs/dbraw/zinc/79/86/59/573798659.db2.gz NNMJGGHLQKFFLF-RFZPGFLSSA-N 0 0 188.256 0.072 10 0 ACAERN CC(=O)C[C@H](O)[C@@H]1CCCCO1 238126466 573798069 /nfs/dbraw/zinc/79/80/69/573798069.db2.gz NGDADEQGAHQMJC-IUCAKERBSA-N 0 0 172.224 0.896 10 0 ACAERN C[C@]12CCOC(=O)[C@H]1CC2=O 238520576 573796376 /nfs/dbraw/zinc/79/63/76/573796376.db2.gz OVRKWTFSEVJCEV-XRGYYRRGSA-N 0 0 154.165 0.529 10 0 ACAERN C/C=C/C(=O)NC[C@H]1CCC[C@H]1O 84224792 573796377 /nfs/dbraw/zinc/79/63/77/573796377.db2.gz PWHCGNDLGQFTKS-HBMQMAGWSA-N 0 0 183.251 0.840 10 0 ACAERN C[C@H](O)c1nc([C@@H]2CCCN2C)no1 257878243 573796381 /nfs/dbraw/zinc/79/63/81/573796381.db2.gz BEOAZPZVVIXTDV-BQBZGAKWSA-N 0 0 197.238 0.890 10 0 ACAERN C=CC(=O)NC[C@H]1CCC[C@H]1O 84225592 573796285 /nfs/dbraw/zinc/79/62/85/573796285.db2.gz GTALRHRSULXOMD-HTQZYQBOSA-N 0 0 169.224 0.450 10 0 ACAERN C[C@@H](CC(F)F)[NH2+][C@@H]1COC[C@H]1O 687952659 573796338 /nfs/dbraw/zinc/79/63/38/573796338.db2.gz DRGFBCZAKIHUDY-RRKCRQDMSA-N 0 0 195.209 0.379 10 0 ACAERN Cc1cc(C[C@H](C)O)nn1C 84286439 573796530 /nfs/dbraw/zinc/79/65/30/573796530.db2.gz QDZIAFIAZPCMHB-ZETCQYMHSA-N 0 0 154.213 0.652 10 0 ACAERN O=CC1=NC(=O)N=C1Cl 238514614 573798104 /nfs/dbraw/zinc/79/81/04/573798104.db2.gz MDRIHUBGNZPFJR-UHFFFAOYSA-N 0 0 144.517 0.397 10 0 ACAERN C=CC(=O)NC[C@H]1CCC[C@@H]1O 84225583 573796558 /nfs/dbraw/zinc/79/65/58/573796558.db2.gz GTALRHRSULXOMD-SFYZADRCSA-N 0 0 169.224 0.450 10 0 ACAERN CN1CCN[C@H](c2ncco2)C1 76188172 573796564 /nfs/dbraw/zinc/79/65/64/573796564.db2.gz FCAFEKQDGSGXBV-ZETCQYMHSA-N 0 0 167.212 0.251 10 0 ACAERN CN1CCN[C@H](c2cccnc2F)C1 76187788 573796613 /nfs/dbraw/zinc/79/66/13/573796613.db2.gz VYSCTKKBNKKPOW-VIFPVBQESA-N 0 0 195.241 0.797 10 0 ACAERN CC(=O)SC1CC(O)C1 238125646 573796649 /nfs/dbraw/zinc/79/66/49/573796649.db2.gz RIVOXOAJIJCKGZ-UHFFFAOYSA-N 0 0 146.211 0.789 10 0 ACAERN C[C@H](O)[C@@H](C)c1cncnc1 87142161 573796655 /nfs/dbraw/zinc/79/66/55/573796655.db2.gz MLRCVRLOEQPBPW-RQJHMYQMSA-N 0 0 152.197 0.961 10 0 ACAERN Cc1nnc(C[C@@H](C)O)n1C 84286298 573796679 /nfs/dbraw/zinc/79/66/79/573796679.db2.gz HFZHUUFPTQDIIF-RXMQYKEDSA-N 0 0 155.201 0.047 10 0 ACAERN O=C([O-])c1cc(C[C@H]2CC[NH2+]C2)on1 259191592 573796702 /nfs/dbraw/zinc/79/67/02/573796702.db2.gz KFQAXFJKDSUODO-ZCFIWIBFSA-N 0 0 196.206 0.525 10 0 ACAERN Cc1nc([C@@H]2CN(C)CCN2)oc1C 76188176 573796715 /nfs/dbraw/zinc/79/67/15/573796715.db2.gz ZJMZGUJXUZGOKX-VIFPVBQESA-N 0 0 195.266 0.868 10 0 ACAERN C[C@]1(C2CCOCC2)CNC(=O)CO1 258515356 573796735 /nfs/dbraw/zinc/79/67/35/573796735.db2.gz RRFWKMJPYVHDBU-SNVBAGLBSA-N 0 0 199.250 0.318 10 0 ACAERN ClC1=N[C@H]2NC=C[C@@H]2C=N1 238520459 573796752 /nfs/dbraw/zinc/79/67/52/573796752.db2.gz FYEQPCRJDSVNNG-RFZPGFLSSA-N 0 0 155.588 0.725 10 0 ACAERN Cc1ncc2c(c1N)CN(C(N)=O)C2 238520470 573796763 /nfs/dbraw/zinc/79/67/63/573796763.db2.gz RZCDTWGWIZHYJY-UHFFFAOYSA-N 0 0 192.222 0.367 10 0 ACAERN C[C@@H](O)Cc1cncn1C 84286195 573796775 /nfs/dbraw/zinc/79/67/75/573796775.db2.gz MYNRVSQAAPUCQG-ZCFIWIBFSA-N 0 0 140.186 0.343 10 0 ACAERN C[C@@]1(C2CCOCC2)CNC(=O)CO1 258515354 573796776 /nfs/dbraw/zinc/79/67/76/573796776.db2.gz RRFWKMJPYVHDBU-JTQLQIEISA-N 0 0 199.250 0.318 10 0 ACAERN NC(=O)[C@@H]1CCNc2cc(O)ccc21 257878259 573796798 /nfs/dbraw/zinc/79/67/98/573796798.db2.gz UZCGFXNEDALLKW-MRVPVSSYSA-N 0 0 192.218 0.777 10 0 ACAERN Cc1nc([C@H]2CN(C)CCN2)oc1C 76188177 573797363 /nfs/dbraw/zinc/79/73/63/573797363.db2.gz ZJMZGUJXUZGOKX-SECBINFHSA-N 0 0 195.266 0.868 10 0 ACAERN CCN1CCC[C@H]1c1noc(CN)n1 257878099 573796819 /nfs/dbraw/zinc/79/68/19/573796819.db2.gz BCWKXEULJNOVAM-ZETCQYMHSA-N 0 0 196.254 0.685 10 0 ACAERN CCOC(=O)[C@@H](O)[C@](C)(CC)CO 393563034 573796856 /nfs/dbraw/zinc/79/68/56/573796856.db2.gz IWZMWBFZBBBQED-VXNVDRBHSA-N 0 0 190.239 0.319 10 0 ACAERN CC(C)/C=C\[C@H](O)[C@@H](C)O 213654066 573796859 /nfs/dbraw/zinc/79/68/59/573796859.db2.gz DVMCEFDGNUSPMI-YKCGFPGDSA-N 0 0 144.214 0.940 10 0 ACAERN CC[C@H](O)C(=O)NCCC[C@H](C)O 308441474 573796872 /nfs/dbraw/zinc/79/68/72/573796872.db2.gz ZABBPOQNKKFBJZ-YUMQZZPRSA-N 0 0 189.255 0.035 10 0 ACAERN CC(=O)NOc1cccc(O)c1 238105554 573796925 /nfs/dbraw/zinc/79/69/25/573796925.db2.gz ZPLBHIQIQMHQGF-UHFFFAOYSA-N 0 0 167.164 0.822 10 0 ACAERN CC(=O)CC[C@H]1CCO[C@@H]1O 238105454 573796938 /nfs/dbraw/zinc/79/69/38/573796938.db2.gz ABAAYAMEHLYFCA-YUMQZZPRSA-N 0 0 158.197 0.711 10 0 ACAERN COC[C@@H](O)[C@@H](CO)C(F)(F)F 221906039 573796961 /nfs/dbraw/zinc/79/69/61/573796961.db2.gz OVEFIQTVMFUKBZ-RFZPGFLSSA-N 0 0 188.145 0.165 10 0 ACAERN Cc1n[nH]c2nc(N)sc12 84225522 573798130 /nfs/dbraw/zinc/79/81/30/573798130.db2.gz VAYHBYWQIKDQEY-UHFFFAOYSA-N 0 0 154.198 0.910 10 0 ACAERN C[C@@H]1OCC[C@]1(C)[NH2+]C/C=C\C(=O)[O-] 308440837 573796971 /nfs/dbraw/zinc/79/69/71/573796971.db2.gz XPDJUQTYVVCKHP-KTHPOANWSA-N 0 0 199.250 0.784 10 0 ACAERN Cc1cccc(CO)c1[C@H]([NH3+])C(=O)[O-] 238520851 573796982 /nfs/dbraw/zinc/79/69/82/573796982.db2.gz ZCACYOPBYQZIJJ-VIFPVBQESA-N 0 0 195.218 0.572 10 0 ACAERN CC(=O)Oc1nncc2c1CCCN2 238124820 573796988 /nfs/dbraw/zinc/79/69/88/573796988.db2.gz NOAVDGRFBHUOKJ-UHFFFAOYSA-N 0 0 193.206 0.760 10 0 ACAERN O=C([O-])C1(C[NH2+]Cc2cc[nH]c2)CC1 258952256 573797054 /nfs/dbraw/zinc/79/70/54/573797054.db2.gz QVHCAZGLPLZVPK-UHFFFAOYSA-N 0 0 194.234 0.969 10 0 ACAERN C[C@H](O)[C@H](C)Sc1nncn1C 87139743 573797099 /nfs/dbraw/zinc/79/70/99/573797099.db2.gz JTYOJDIXJIVVPB-WDSKDSINSA-N 0 0 187.268 0.677 10 0 ACAERN COC(=O)/C=C\N1CCC[C@@H](OC)C1 308441856 573797117 /nfs/dbraw/zinc/79/71/17/573797117.db2.gz JYGOZWDAAGPAPM-WILPJHFFSA-N 0 0 199.250 0.784 10 0 ACAERN ClC1=N[C@H]2NC=C[C@H]2C=N1 238520474 573797120 /nfs/dbraw/zinc/79/71/20/573797120.db2.gz FYEQPCRJDSVNNG-CRCLSJGQSA-N 0 0 155.588 0.725 10 0 ACAERN Cc1ccc(N)cc1[C@@](C)([NH3+])C(=O)[O-] 238514015 573798139 /nfs/dbraw/zinc/79/81/39/573798139.db2.gz PUWOBISQTBZAQM-SNVBAGLBSA-N 0 0 194.234 0.836 10 0 ACAERN Cc1cc2nn(C)cc2[nH]c1=O 238521485 573797137 /nfs/dbraw/zinc/79/71/37/573797137.db2.gz DENUJCSOWSXSHS-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN O=C(C1[C@H]2CCC[C@@H]12)N1CC[C@@H](O)C1 94239586 573797172 /nfs/dbraw/zinc/79/71/72/573797172.db2.gz AJQXBNDRVSJKCH-HNJRMYHASA-N 0 0 195.262 0.626 10 0 ACAERN CCO[C@@H]1C[C@H]1COC(=O)[C@@H](C)O 308440255 573797178 /nfs/dbraw/zinc/79/71/78/573797178.db2.gz YRZRFANWICMXOV-GJMOJQLCSA-N 0 0 188.223 0.335 10 0 ACAERN Cc1nnc(C[C@H](C)O)n1C 84286299 573797211 /nfs/dbraw/zinc/79/72/11/573797211.db2.gz HFZHUUFPTQDIIF-YFKPBYRVSA-N 0 0 155.201 0.047 10 0 ACAERN COC(=O)[C@@H](CC(C)C)NCCO 43434861 573797230 /nfs/dbraw/zinc/79/72/30/573797230.db2.gz NFCUDHARWWPULQ-MRVPVSSYSA-N 0 0 189.255 0.156 10 0 ACAERN Cn1cnc(OC2CC2)c1 238520062 573797234 /nfs/dbraw/zinc/79/72/34/573797234.db2.gz NWBVOIIEYVYBQC-UHFFFAOYSA-N 0 0 138.170 0.961 10 0 ACAERN Cc1ncc2c(c1O)[C@@H](O)OCC2 238520302 573797251 /nfs/dbraw/zinc/79/72/51/573797251.db2.gz DDERXOOLCUGZRM-VIFPVBQESA-N 0 0 181.191 0.659 10 0 ACAERN C/C=C/C(=O)NC[C@H]1CCC[C@@H]1O 84224785 573797275 /nfs/dbraw/zinc/79/72/75/573797275.db2.gz PWHCGNDLGQFTKS-DTBGECHCSA-N 0 0 183.251 0.840 10 0 ACAERN CN[C@H](NN)c1ccccc1 259189380 573797298 /nfs/dbraw/zinc/79/72/98/573797298.db2.gz KGQYHCVLFJJHAS-MRVPVSSYSA-N 0 0 151.213 0.368 10 0 ACAERN C[C@H](O)[C@H](C)Sc1nnnn1C 87139541 573797306 /nfs/dbraw/zinc/79/73/06/573797306.db2.gz NNMJGGHLQKFFLF-WHFBIAKZSA-N 0 0 188.256 0.072 10 0 ACAERN CC(C)[C@H](CO)S(=O)(=O)C(C)C 259191529 573797332 /nfs/dbraw/zinc/79/73/32/573797332.db2.gz JONNTUITFWKYFV-QMMMGPOBSA-N 0 0 194.296 0.827 10 0 ACAERN C[C@H](O)[C@H](C)Sc1nc[nH]n1 87139550 573797346 /nfs/dbraw/zinc/79/73/46/573797346.db2.gz ICRAGRRHVCNALK-WHFBIAKZSA-N 0 0 173.241 0.666 10 0 ACAERN CC(=O)Oc1nncc2c1NCCC2 238124780 573797368 /nfs/dbraw/zinc/79/73/68/573797368.db2.gz PJDYJCXQSFJJFI-UHFFFAOYSA-N 0 0 193.206 0.760 10 0 ACAERN Cc1cccc(CO)c1[C@@H]([NH3+])C(=O)[O-] 238520145 573797369 /nfs/dbraw/zinc/79/73/69/573797369.db2.gz ZCACYOPBYQZIJJ-SECBINFHSA-N 0 0 195.218 0.572 10 0 ACAERN CN1CCN[C@H](c2nccs2)C1 76187634 573797390 /nfs/dbraw/zinc/79/73/90/573797390.db2.gz RXVYBEMZGXWBNV-ZETCQYMHSA-N 0 0 183.280 0.719 10 0 ACAERN Cc1ncc2c(n1)NC(=N)SC2 238520773 573797468 /nfs/dbraw/zinc/79/74/68/573797468.db2.gz XXROMKWWRFFLQB-UHFFFAOYSA-N 0 0 180.236 0.978 10 0 ACAERN CC(=O)Nc1ncc2nccnc2n1 238126514 573797479 /nfs/dbraw/zinc/79/74/79/573797479.db2.gz RLCJCPVUTSQNQD-UHFFFAOYSA-N 0 0 189.178 0.378 10 0 ACAERN CC(=O)SCC1CNC(=O)C1=O 238126310 573797507 /nfs/dbraw/zinc/79/75/07/573797507.db2.gz AYBBHOTULAPGRD-UHFFFAOYSA-N 0 0 187.220 0.208 10 0 ACAERN CCOC(=O)CC[C@@H](C)CO 78643940 573797536 /nfs/dbraw/zinc/79/75/36/573797536.db2.gz PWYOAXZOULOEQY-SSDOTTSWSA-N 0 0 160.213 0.958 10 0 ACAERN O=C([O-])/C=C\C[NH2+]CC1(O)CCCC1 308442558 573797552 /nfs/dbraw/zinc/79/75/52/573797552.db2.gz KBYIKLXMSCRUPK-ARJAWSKDSA-N 0 0 199.250 0.522 10 0 ACAERN [NH3+]C[C@@H]1CCSCC[C@H]1C(=O)[O-] 259188783 573797570 /nfs/dbraw/zinc/79/75/70/573797570.db2.gz INMWYJDIFOGKGU-NKWVEPMBSA-N 0 0 189.280 0.789 10 0 ACAERN Cc1cc(N)nc(-c2nccn2C)n1 122692957 573797653 /nfs/dbraw/zinc/79/76/53/573797653.db2.gz DONOVBHGTNLTTI-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@H](O)[C@H](C)OC[C@H]1CCOC1 131228049 573797657 /nfs/dbraw/zinc/79/76/57/573797657.db2.gz QUKPVGOQLLVMQR-CIUDSAMLSA-N 0 0 174.240 0.809 10 0 ACAERN C[C@@H](O)[C@H](C)Cc1nccn1C 87142328 573797664 /nfs/dbraw/zinc/79/76/64/573797664.db2.gz YZGQNYZRPYXLGD-HTQZYQBOSA-N 0 0 168.240 0.980 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1nc[nH]n1 87139545 573797679 /nfs/dbraw/zinc/79/76/79/573797679.db2.gz ICRAGRRHVCNALK-CRCLSJGQSA-N 0 0 173.241 0.666 10 0 ACAERN C[C@@H](O)C(=O)N(C)c1cc[nH]c1 258954166 573797695 /nfs/dbraw/zinc/79/76/95/573797695.db2.gz XEDQWKORFFPTLK-ZCFIWIBFSA-N 0 0 168.196 0.358 10 0 ACAERN O=C(Cc1nnco1)NCC1CC1 393563071 573797700 /nfs/dbraw/zinc/79/77/00/573797700.db2.gz CSGMVMOBLCJKER-UHFFFAOYSA-N 0 0 181.195 0.138 10 0 ACAERN C[C@H]1C=CCc2c1c(=O)c2=O 100336647 573797720 /nfs/dbraw/zinc/79/77/20/573797720.db2.gz ZWSULLQNUZKSHB-YFKPBYRVSA-N 0 0 148.161 0.498 10 0 ACAERN CCC(=O)NCCOCC1CC1 224501381 573797741 /nfs/dbraw/zinc/79/77/41/573797741.db2.gz ALMLCPGYPAYNNT-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1nc[nH]n1 87139547 573797756 /nfs/dbraw/zinc/79/77/56/573797756.db2.gz ICRAGRRHVCNALK-RFZPGFLSSA-N 0 0 173.241 0.666 10 0 ACAERN O=c1[nH]c2c(c3c1C[NH2+]C3)CSC2 84225771 573797766 /nfs/dbraw/zinc/79/77/66/573797766.db2.gz YJYONDXFAMOKGU-UHFFFAOYSA-N 0 0 194.259 0.725 10 0 ACAERN CCC[C@@H](C)C[NH2+]Cc1n[nH]c(=O)[n-]1 308745910 573797785 /nfs/dbraw/zinc/79/77/85/573797785.db2.gz RFNFFTYNQWAPRE-SSDOTTSWSA-N 0 0 198.270 0.624 10 0 ACAERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(C=O)c1 258128701 573797832 /nfs/dbraw/zinc/79/78/32/573797832.db2.gz RGTHYUZSSSFHNQ-SECBINFHSA-N 0 0 193.202 0.892 10 0 ACAERN C[C@@H](O)CC1CCS(=O)(=O)CC1 84286762 573797848 /nfs/dbraw/zinc/79/78/48/573797848.db2.gz ZLEOPFNPUQVONT-SSDOTTSWSA-N 0 0 192.280 0.582 10 0 ACAERN CC(=O)N(C)[C@@H](CO)C1CCC1 259191381 573797854 /nfs/dbraw/zinc/79/78/54/573797854.db2.gz HSQLJRMBNOUQAH-VIFPVBQESA-N 0 0 171.240 0.626 10 0 ACAERN CCOC(=O)CC(=O)Nc1cc[nH]c1 258954343 573797871 /nfs/dbraw/zinc/79/78/71/573797871.db2.gz XGGWDWCYRWCBFP-UHFFFAOYSA-N 0 0 196.206 0.906 10 0 ACAERN CC1(C)CO[C@H](C(C)(C)CO)C1=O 238124815 573797872 /nfs/dbraw/zinc/79/78/72/573797872.db2.gz NJTNCFPBVDNELO-QMMMGPOBSA-N 0 0 186.251 0.999 10 0 ACAERN C=COCC(C)(C)NC#N 238126364 573798057 /nfs/dbraw/zinc/79/80/57/573798057.db2.gz DFNPXSOJCFDZHA-UHFFFAOYSA-N 0 0 140.186 0.996 10 0 ACAERN C[N@@H+]1CC[C@@H](c2c[nH]c(C(=O)[O-])n2)C1 259192677 573797879 /nfs/dbraw/zinc/79/78/79/573797879.db2.gz WZWVYYPDBPMQBX-ZCFIWIBFSA-N 0 0 195.222 0.527 10 0 ACAERN Cn1ncc(CCO)c1Cl 84285034 573797890 /nfs/dbraw/zinc/79/78/90/573797890.db2.gz PTVKCHMIVQXAFQ-UHFFFAOYSA-N 0 0 160.604 0.608 10 0 ACAERN C[N@@H+]1CC[C@H](c2c[nH]c(C(=O)[O-])n2)C1 259192675 573797922 /nfs/dbraw/zinc/79/79/22/573797922.db2.gz WZWVYYPDBPMQBX-LURJTMIESA-N 0 0 195.222 0.527 10 0 ACAERN CC(C)CC(=O)[C@H]1CC(=O)N1 238125224 573797976 /nfs/dbraw/zinc/79/79/76/573797976.db2.gz ALMQVIDLFOQIJZ-ZCFIWIBFSA-N 0 0 155.197 0.490 10 0 ACAERN CC(=O)Nc1nnsc1C 238105544 573797998 /nfs/dbraw/zinc/79/79/98/573797998.db2.gz YBTYCGVZSXOABE-UHFFFAOYSA-N 0 0 157.198 0.805 10 0 ACAERN CC(C)(C)[C@](C)([NH3+])P(=O)([O-])[O-] 238105646 573798010 /nfs/dbraw/zinc/79/80/10/573798010.db2.gz ZGRQSOTZDYQHMM-ZCFIWIBFSA-N 0 0 181.172 0.885 10 0 ACAERN Cc1nc(C[C@H](C)O)n(C)n1 84286495 573798029 /nfs/dbraw/zinc/79/80/29/573798029.db2.gz NVFLWYLKCHADJH-YFKPBYRVSA-N 0 0 155.201 0.047 10 0 ACAERN C[C@@H](CO)c1cccc(CO)c1O 258130889 573798030 /nfs/dbraw/zinc/79/80/30/573798030.db2.gz RKJKDXLBBHMJTK-ZETCQYMHSA-N 0 0 182.219 0.980 10 0 ACAERN Cc1c(C[C@H](C)O)cnn1C 84286457 573798180 /nfs/dbraw/zinc/79/81/80/573798180.db2.gz BDSOIOSJLODODS-LURJTMIESA-N 0 0 154.213 0.652 10 0 ACAERN COC[C@H](C)O[C@H](C)[C@H](C)O 131229162 573798183 /nfs/dbraw/zinc/79/81/83/573798183.db2.gz IKFSUIQQTNZDRS-BIIVOSGPSA-N 0 0 162.229 0.807 10 0 ACAERN C/C=C(/C)C(=O)O[C@H](C)C(=O)NC 308438960 573798239 /nfs/dbraw/zinc/79/82/39/573798239.db2.gz XYKNRHYTESUYQE-KXTMECRCSA-N 0 0 185.223 0.630 10 0 ACAERN CC(=O)CC[C@H]1CCO[C@H]1O 238105477 573798246 /nfs/dbraw/zinc/79/82/46/573798246.db2.gz ABAAYAMEHLYFCA-JGVFFNPUSA-N 0 0 158.197 0.711 10 0 ACAERN Cc1nc(S[C@H](C)[C@@H](C)O)n[nH]1 87139972 573798268 /nfs/dbraw/zinc/79/82/68/573798268.db2.gz VEJRMLHYNBIANQ-RFZPGFLSSA-N 0 0 187.268 0.975 10 0 ACAERN [NH3+][C@H](CNc1cc[nH]c1)CC(=O)[O-] 258952315 573798276 /nfs/dbraw/zinc/79/82/76/573798276.db2.gz QVTHBSWMVHEAMB-LURJTMIESA-N 0 0 183.211 0.229 10 0 ACAERN C/C=C/C(=O)NC[C@@H]1CCC[C@@H]1O 84224779 573798277 /nfs/dbraw/zinc/79/82/77/573798277.db2.gz PWHCGNDLGQFTKS-WIYOPTIVSA-N 0 0 183.251 0.840 10 0 ACAERN Cc1nn(C)c(N)c1CSN 238514867 573798281 /nfs/dbraw/zinc/79/82/81/573798281.db2.gz MYDNXVLELAYRHT-UHFFFAOYSA-N 0 0 172.257 0.418 10 0 ACAERN C[C@H](CO)c1cccc(CO)c1O 258130884 573798289 /nfs/dbraw/zinc/79/82/89/573798289.db2.gz RKJKDXLBBHMJTK-SSDOTTSWSA-N 0 0 182.219 0.980 10 0 ACAERN C/C=C/C(=O)NC[C@@H]1CCC[C@H]1O 84224789 573798314 /nfs/dbraw/zinc/79/83/14/573798314.db2.gz PWHCGNDLGQFTKS-NGWLPCGSSA-N 0 0 183.251 0.840 10 0 ACAERN C[C@H](NCc1cc[nH]n1)c1cc[nH]n1 41015663 573798346 /nfs/dbraw/zinc/79/83/46/573798346.db2.gz YURPISNWWPYOCM-ZETCQYMHSA-N 0 0 191.238 0.984 10 0 ACAERN CC(C)(CO)c1ccc(N)nc1 238125632 573798380 /nfs/dbraw/zinc/79/83/80/573798380.db2.gz BMHZCRDYQKEXPM-UHFFFAOYSA-N 0 0 166.224 0.934 10 0 ACAERN COC[C@@H](C)O[C@@H](C)[C@H](C)O 131229750 573798361 /nfs/dbraw/zinc/79/83/61/573798361.db2.gz IKFSUIQQTNZDRS-CSMHCCOUSA-N 0 0 162.229 0.807 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1nncn1C 87139736 573798372 /nfs/dbraw/zinc/79/83/72/573798372.db2.gz JTYOJDIXJIVVPB-NTSWFWBYSA-N 0 0 187.268 0.677 10 0 ACAERN O=C([O-])[C@@H]([C@@H]1CCCOC1)[NH+]1CCC1 214980060 573798419 /nfs/dbraw/zinc/79/84/19/573798419.db2.gz GIQLLZJMQVSIMZ-RKDXNWHRSA-N 0 0 199.250 0.572 10 0 ACAERN Cc1cc2c[nH]nc2c(=O)[nH]1 238514377 573798440 /nfs/dbraw/zinc/79/84/40/573798440.db2.gz RYIBQRIGAWEYKG-UHFFFAOYSA-N 0 0 149.153 0.972 10 0 ACAERN C[C@@H]1C(=O)C2=C(O)CC[C@H]21 238515494 573798462 /nfs/dbraw/zinc/79/84/62/573798462.db2.gz CYLHDZSTRPQIFD-KZLJYQGOSA-N 0 0 138.166 0.801 10 0 ACAERN Cc1cc2c[nH]nc2c(CO)n1 238514295 573798525 /nfs/dbraw/zinc/79/85/25/573798525.db2.gz ANLLKBJFGUOZNH-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN Cc1ncc2c(n1)C(=O)CN2 238521296 573798539 /nfs/dbraw/zinc/79/85/39/573798539.db2.gz LPYYDZNDWMHTSO-UHFFFAOYSA-N 0 0 149.153 0.972 10 0 ACAERN CO[C@@H](C)c1nc(CN(C)C)no1 308442917 573798582 /nfs/dbraw/zinc/79/85/82/573798582.db2.gz ZRIGAJVZNJTOLM-LURJTMIESA-N 0 0 185.227 0.839 10 0 ACAERN CS[C@@H]1C[C@@H]1CO 78643948 573798586 /nfs/dbraw/zinc/79/85/86/573798586.db2.gz IHRWGYPTCLGPEK-RFZPGFLSSA-N 0 0 118.201 0.730 10 0 ACAERN C[C@@H](c1cncnc1)[C@@H](C)O 87142155 573798596 /nfs/dbraw/zinc/79/85/96/573798596.db2.gz MLRCVRLOEQPBPW-RNFRBKRXSA-N 0 0 152.197 0.961 10 0 ACAERN CN(CO)Cc1ccc[nH]1 258952006 573798601 /nfs/dbraw/zinc/79/86/01/573798601.db2.gz RROWUPIOCBCDSA-UHFFFAOYSA-N 0 0 140.186 0.396 10 0 ACAERN C[C@H](O)C(=O)N(C)c1cc[nH]c1 258954161 573798619 /nfs/dbraw/zinc/79/86/19/573798619.db2.gz XEDQWKORFFPTLK-LURJTMIESA-N 0 0 168.196 0.358 10 0 ACAERN CC(=O)Nc1nc2[nH]c(C)c(C)n2n1 238125185 573798694 /nfs/dbraw/zinc/79/86/94/573798694.db2.gz SZDQVDWVZVAHDS-UHFFFAOYSA-N 0 0 193.210 0.633 10 0 ACAERN [NH3+][C@@H]1CCOC[C@@]1(CC1CC1)C(=O)[O-] 214980508 573798716 /nfs/dbraw/zinc/79/87/16/573798716.db2.gz DLVSYXVRTAUSRN-PSASIEDQSA-N 0 0 199.250 0.605 10 0 ACAERN CC(C)(CO)[C@H]1OCCC[C@@H]1O 238124875 573798741 /nfs/dbraw/zinc/79/87/41/573798741.db2.gz MKNFHYGUPIQXJJ-YUMQZZPRSA-N 0 0 174.240 0.545 10 0 ACAERN C[C@H](CO)[C@@H](O)[C@H](O)c1ccccc1 308438894 573798743 /nfs/dbraw/zinc/79/87/43/573798743.db2.gz AXZKQQMGSHGLHM-FBIMIBRVSA-N 0 0 196.246 0.709 10 0 ACAERN C[C@H](O)Cc1cncn1C 84286194 573798748 /nfs/dbraw/zinc/79/87/48/573798748.db2.gz MYNRVSQAAPUCQG-LURJTMIESA-N 0 0 140.186 0.343 10 0 ACAERN CC(=O)N(C)[C@H](CO)C1CCC1 259191378 573798852 /nfs/dbraw/zinc/79/88/52/573798852.db2.gz HSQLJRMBNOUQAH-SECBINFHSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@H](O)[C@H](C)Cc1nccn1C 87142334 573798757 /nfs/dbraw/zinc/79/87/57/573798757.db2.gz YZGQNYZRPYXLGD-SFYZADRCSA-N 0 0 168.240 0.980 10 0 ACAERN CCOC(=O)C1(F)CN(C(C)=O)C1 308438579 573798758 /nfs/dbraw/zinc/79/87/58/573798758.db2.gz XWSNKCJDZAKINL-UHFFFAOYSA-N 0 0 189.186 0.120 10 0 ACAERN CC1=C[C@H](C)c2c(c(=O)c2=O)C1 100336766 573798761 /nfs/dbraw/zinc/79/87/61/573798761.db2.gz VHVBWLJVCGRPOT-LURJTMIESA-N 0 0 162.188 0.889 10 0 ACAERN COC(=O)[C@@H](C)CC(=O)OCCF 308443453 573798776 /nfs/dbraw/zinc/79/87/76/573798776.db2.gz AAFGDZDOODBCNO-LURJTMIESA-N 0 0 192.186 0.698 10 0 ACAERN Cc1c(C[C@@H](C)O)cnn1C 84286456 573798778 /nfs/dbraw/zinc/79/87/78/573798778.db2.gz BDSOIOSJLODODS-ZCFIWIBFSA-N 0 0 154.213 0.652 10 0 ACAERN Cc1ncc2sc(N)nc2n1 84225302 573798796 /nfs/dbraw/zinc/79/87/96/573798796.db2.gz SXMAONJAYULRKI-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN C[C@@H]1C(=O)[C@@]2(O)CCC=C[C@@H]12 238514717 573798823 /nfs/dbraw/zinc/79/88/23/573798823.db2.gz QQVJMPFKRDQAMU-ACLDMZEESA-N 0 0 152.193 0.903 10 0 ACAERN COC(=O)[C@H]1CC(=O)N(C)C1(C)C 259192361 573800759 /nfs/dbraw/zinc/80/07/59/573800759.db2.gz IGVUSDHCRBOAAX-ZCFIWIBFSA-N 0 0 185.223 0.416 10 0 ACAERN COc1cncc(NCC[C@@H](C)O)n1 308746877 573800763 /nfs/dbraw/zinc/80/07/63/573800763.db2.gz ROPKUIOLQOVWBI-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN C[C@H](O)[C@H](C)n1cc(C=O)nn1 87149294 573800498 /nfs/dbraw/zinc/80/04/98/573800498.db2.gz XSMAWGJJGSAHFW-WDSKDSINSA-N 0 0 169.184 0.032 10 0 ACAERN C[C@H]1C[C@@](O)(C(=O)[O-])CC(C)(C)[NH2+]1 238515215 573800504 /nfs/dbraw/zinc/80/05/04/573800504.db2.gz FYJVGNIJVZKFDN-RCOVLWMOSA-N 0 0 187.239 0.353 10 0 ACAERN CC(=O)O[C@@H]1C(=O)C2CC1C2 238105063 573800507 /nfs/dbraw/zinc/80/05/07/573800507.db2.gz YYRYYFVHRWPLNO-QIECLKSESA-N 0 0 154.165 0.527 10 0 ACAERN CC(=O)NCCOc1cccc(O)c1 308443212 573800509 /nfs/dbraw/zinc/80/05/09/573800509.db2.gz DRHMNRTZLUFINR-UHFFFAOYSA-N 0 0 195.218 0.907 10 0 ACAERN Cc1cc(C[C@@H](C)O)nn1C 84286438 573800523 /nfs/dbraw/zinc/80/05/23/573800523.db2.gz QDZIAFIAZPCMHB-SSDOTTSWSA-N 0 0 154.213 0.652 10 0 ACAERN COC[C@H](C)CNC(=O)C1COC1 308438327 573800533 /nfs/dbraw/zinc/80/05/33/573800533.db2.gz XTEZZDDWVNGJNW-SSDOTTSWSA-N 0 0 187.239 0.032 10 0 ACAERN CC(=O)C[C@H](O)[C@H]1CCCO1 238126785 573800543 /nfs/dbraw/zinc/80/05/43/573800543.db2.gz ILRWIQDBVGANQI-JGVFFNPUSA-N 0 0 158.197 0.505 10 0 ACAERN CC[C@@](C)(NCc1ccon1)C(N)=O 308747275 573800548 /nfs/dbraw/zinc/80/05/48/573800548.db2.gz RVIPSJLDFIGIDU-SECBINFHSA-N 0 0 197.238 0.418 10 0 ACAERN CNC(=O)[C@@H](N)c1ccc(C)o1 258952338 573800551 /nfs/dbraw/zinc/80/05/51/573800551.db2.gz BDYSPQQYZYKJJL-ZETCQYMHSA-N 0 0 168.196 0.334 10 0 ACAERN C[C@@H]1C(=O)[C@]2(O)CCC=C[C@@H]12 238514667 573800558 /nfs/dbraw/zinc/80/05/58/573800558.db2.gz QQVJMPFKRDQAMU-ZKWXMUAHSA-N 0 0 152.193 0.903 10 0 ACAERN Cc1cc([C@@H]2NCCCO2)no1 238515446 573800629 /nfs/dbraw/zinc/80/06/29/573800629.db2.gz IXFRTJNMXYIMJA-MRVPVSSYSA-N 0 0 168.196 0.992 10 0 ACAERN [NH3+][C@H]1COCC[C@@]1(CC1CC1)C(=O)[O-] 214980619 573800640 /nfs/dbraw/zinc/80/06/40/573800640.db2.gz WDPNPDPMELHVAY-WPRPVWTQSA-N 0 0 199.250 0.605 10 0 ACAERN CC[C@@H](CO)C(=O)NOC(C)(C)C 308443436 573800652 /nfs/dbraw/zinc/80/06/52/573800652.db2.gz ZZCUEWAYPKAXMN-ZETCQYMHSA-N 0 0 189.255 0.851 10 0 ACAERN COc1c(CON)ccc2c1OCO2 258131306 573800665 /nfs/dbraw/zinc/80/06/65/573800665.db2.gz RNKKNIOCMWUKOZ-UHFFFAOYSA-N 0 0 197.190 0.814 10 0 ACAERN CC(=O)CC[C@H]1CNC(=O)C1 238105566 573800667 /nfs/dbraw/zinc/80/06/67/573800667.db2.gz QGMGQBXVGLKXQB-SSDOTTSWSA-N 0 0 155.197 0.492 10 0 ACAERN CCOC(=O)NC[C@@H](C)C(=O)OC 308438078 573800679 /nfs/dbraw/zinc/80/06/79/573800679.db2.gz XQTCUDPJTFLHIY-ZCFIWIBFSA-N 0 0 189.211 0.542 10 0 ACAERN CC1(N2C[C@@H](O)CC2=O)CCCC1 84234691 573801983 /nfs/dbraw/zinc/80/19/83/573801983.db2.gz BHMQIXZLJGLPJD-QMMMGPOBSA-N 0 0 183.251 0.912 10 0 ACAERN COC(=O)C=CNCC1(O)CCCC1 308443290 573802000 /nfs/dbraw/zinc/80/20/00/573802000.db2.gz LBBKDMMURQTQNL-DAXSKMNVSA-N 0 0 199.250 0.568 10 0 ACAERN Cc1ccc(N)c(N(C)CC(N)=O)c1 87149643 573802019 /nfs/dbraw/zinc/80/20/19/573802019.db2.gz ZYSQKLBVEMZQQM-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN CCCc1nc2n(n1)CC[C@@H](CO)C2 258515407 573801941 /nfs/dbraw/zinc/80/19/41/573801941.db2.gz RRRDXHRYZMVMDD-MRVPVSSYSA-N 0 0 195.266 0.785 10 0 ACAERN NNc1ccc2[nH]c(=O)oc2c1 259191999 573802010 /nfs/dbraw/zinc/80/20/10/573802010.db2.gz KMFPSSTXOHDULI-UHFFFAOYSA-N 0 0 165.152 0.407 10 0 ACAERN Cc1cc([C@@H]2COCC(=O)N2)ccn1 238514845 573801618 /nfs/dbraw/zinc/80/16/18/573801618.db2.gz PUDLYESLYANJHJ-VIFPVBQESA-N 0 0 192.218 0.578 10 0 ACAERN O[C@@H]1CCC[C@@H]1C[NH2+]C1COC1 84236312 573801641 /nfs/dbraw/zinc/80/16/41/573801641.db2.gz MZGZLMPKTOVZDZ-VXNVDRBHSA-N 0 0 171.240 0.136 10 0 ACAERN Cc1ccc(N)c(N[C@@H](C)C(N)=O)c1 87149701 573801658 /nfs/dbraw/zinc/80/16/58/573801658.db2.gz DQSNNOGHXZNHMU-ZETCQYMHSA-N 0 0 193.250 0.863 10 0 ACAERN COc1c(CCO)cnn1C1CC1 257878495 573802033 /nfs/dbraw/zinc/80/20/33/573802033.db2.gz FIURBTLDDAIYMQ-UHFFFAOYSA-N 0 0 182.223 0.761 10 0 ACAERN C/C(=C/C(=O)[O-])C[N@@H+]1CC[C@](C)(O)C1 308437578 573801664 /nfs/dbraw/zinc/80/16/64/573801664.db2.gz SPHXMQRBWBEZEW-NVDWLVSRSA-N 0 0 199.250 0.474 10 0 ACAERN N#CNC[C@@H]1CCC[C@H]1O 84237401 573801679 /nfs/dbraw/zinc/80/16/79/573801679.db2.gz ZITMAWARBWCONM-NKWVEPMBSA-N 0 0 140.186 0.218 10 0 ACAERN N#CN1C[C@H](c2cc[nH]c2)NC1=O 259194303 573801692 /nfs/dbraw/zinc/80/16/92/573801692.db2.gz ATXRPNDAKRJDLE-SSDOTTSWSA-N 0 0 176.179 0.562 10 0 ACAERN CC(C)C[C@H]([NH2+]CCCO)C(=O)[O-] 43443420 573801730 /nfs/dbraw/zinc/80/17/30/573801730.db2.gz QNYXRGJKVAFMAU-QMMMGPOBSA-N 0 0 189.255 0.458 10 0 ACAERN CC[C@H](CNc1cnnn1C)OC 393563741 573801745 /nfs/dbraw/zinc/80/17/45/573801745.db2.gz FMNKZXPSMDNQKO-SSDOTTSWSA-N 0 0 184.243 0.652 10 0 ACAERN CCn1nc(C)cc1CNN 84243505 573801752 /nfs/dbraw/zinc/80/17/52/573801752.db2.gz BUNYINYXTVJPOZ-UHFFFAOYSA-N 0 0 154.217 0.175 10 0 ACAERN Cc1nn(CCCO)c(C)c1CO 43444783 573801770 /nfs/dbraw/zinc/80/17/70/573801770.db2.gz WBPJHDGIOYHBJB-UHFFFAOYSA-N 0 0 184.239 0.375 10 0 ACAERN C[C@H]1SCCNC(=O)[C@H]1C 238514804 573801799 /nfs/dbraw/zinc/80/17/99/573801799.db2.gz HUPIEYZJVZCOOJ-NTSWFWBYSA-N 0 0 159.254 0.874 10 0 ACAERN Cc1[nH]nc2oc(N)c(C(N)=[NH2+])c12 76207822 573801804 /nfs/dbraw/zinc/80/18/04/573801804.db2.gz SLFWTELSIQSFFT-UHFFFAOYSA-N 0 0 179.183 0.331 10 0 ACAERN COC(=O)[C@@H]1NC(=O)[C@@H]1CC1CC1 238352762 573802050 /nfs/dbraw/zinc/80/20/50/573802050.db2.gz XNAULXPFCHKICB-RNFRBKRXSA-N 0 0 183.207 0.074 10 0 ACAERN COC(=O)[C@H]1CCN(C2CC2)CC1=O 107237956 573801848 /nfs/dbraw/zinc/80/18/48/573801848.db2.gz VVBUHWOVGYSFTF-QMMMGPOBSA-N 0 0 197.234 0.213 10 0 ACAERN COC(=O)[C@@H](NC(N)=S)C(C)C 43435659 573801869 /nfs/dbraw/zinc/80/18/69/573801869.db2.gz IXJMRSQMFXDXJB-YFKPBYRVSA-N 0 0 190.268 0.017 10 0 ACAERN [NH3+][C@H]1CCOC[C@]1(CC1CC1)C(=O)[O-] 214980364 573801870 /nfs/dbraw/zinc/80/18/70/573801870.db2.gz DLVSYXVRTAUSRN-WPRPVWTQSA-N 0 0 199.250 0.605 10 0 ACAERN CC(=O)Nc1ccc2nnn(C)c2c1 238120547 573801873 /nfs/dbraw/zinc/80/18/73/573801873.db2.gz BOFOLYMLYGEPOF-UHFFFAOYSA-N 0 0 190.206 0.927 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2cccc(O)c2)[NH2+]1 257878425 573801895 /nfs/dbraw/zinc/80/18/95/573801895.db2.gz VAVJQNDPTZSRHN-IUCAKERBSA-N 0 0 193.202 0.880 10 0 ACAERN Nc1ccc(C(=O)OCCCO)cc1 43444800 573802059 /nfs/dbraw/zinc/80/20/59/573802059.db2.gz CZTSMRSXLRSWAO-UHFFFAOYSA-N 0 0 195.218 0.808 10 0 ACAERN Cc1ccc(NC(=O)[C@@H]2N=C2N)cc1 238514928 573801911 /nfs/dbraw/zinc/80/19/11/573801911.db2.gz XPUVSWRGTWAICE-MRVPVSSYSA-N 0 0 189.218 0.673 10 0 ACAERN COC(=O)[C@H](C)CC(=O)OCCF 308443454 573801969 /nfs/dbraw/zinc/80/19/69/573801969.db2.gz AAFGDZDOODBCNO-ZCFIWIBFSA-N 0 0 192.186 0.698 10 0 ACAERN O=C([O-])c1ncc(C[NH2+]C2CC2)o1 258134007 573802905 /nfs/dbraw/zinc/80/29/05/573802905.db2.gz KIYJTVASXHKIMH-UHFFFAOYSA-N 0 0 182.179 0.625 10 0 ACAERN C[C@]12CC[C@@H](C(N)=O)[C@@]1(C)COC2=O 238528205 573805779 /nfs/dbraw/zinc/80/57/79/573805779.db2.gz BXFZUZKPQBBVPV-WQGWLQIFSA-N 0 0 197.234 0.451 10 0 ACAERN C[C@@H](CO)c1coc(CCCO)n1 258133196 573805785 /nfs/dbraw/zinc/80/57/85/573805785.db2.gz UVNZAOQMJLEYBE-ZETCQYMHSA-N 0 0 185.223 0.695 10 0 ACAERN CCN(C[C@H](C)O)C(=O)NC(C)C 308439769 573805427 /nfs/dbraw/zinc/80/54/27/573805427.db2.gz YNGHRWLPFACVAI-QMMMGPOBSA-N 0 0 188.271 0.807 10 0 ACAERN CCCC[N@H+](CC)CC(=O)[N-]OC 308439047 573805436 /nfs/dbraw/zinc/80/54/36/573805436.db2.gz YDSVGENXZAMPQJ-UHFFFAOYSA-N 0 0 188.271 0.786 10 0 ACAERN Cc1cc(C[C@H](C)O)n(C)n1 84262703 573808601 /nfs/dbraw/zinc/80/86/01/573808601.db2.gz LVWZPLKHRUOJGL-ZETCQYMHSA-N 0 0 154.213 0.652 10 0 ACAERN CC(C)C[C@H](NN)[C@H]1COCCO1 127246301 573805456 /nfs/dbraw/zinc/80/54/56/573805456.db2.gz YHYARXSRFOZGDE-DTWKUNHWSA-N 0 0 188.271 0.280 10 0 ACAERN CC(=O)N[C@H]1CC(=O)N(CC2CC2)C1 716792185 573808605 /nfs/dbraw/zinc/80/86/05/573808605.db2.gz ZFRNDOGGZGYIJX-VIFPVBQESA-N 0 0 196.250 0.133 10 0 ACAERN O=C([O-])CCC[NH2+]CCCCO 43444703 573805499 /nfs/dbraw/zinc/80/54/99/573805499.db2.gz DZDKPHWQFUKZEB-UHFFFAOYSA-N 0 0 175.228 0.213 10 0 ACAERN O=C1C[C@H](O)CCN1C[C@H]1CCCO1 259571280 573805504 /nfs/dbraw/zinc/80/55/04/573805504.db2.gz YQOMYHFILXBYLB-RKDXNWHRSA-N 0 0 199.250 0.149 10 0 ACAERN CC(=O)N[C@@H]1C[C@H](CCO)C1(C)C 238122761 573808609 /nfs/dbraw/zinc/80/86/09/573808609.db2.gz QWOIVDDZZOLRHO-DTWKUNHWSA-N 0 0 185.267 0.920 10 0 ACAERN O=CCc1ncc[nH]c1=O 100469189 573805764 /nfs/dbraw/zinc/80/57/64/573805764.db2.gz IEDNZXCNJGVNHR-DAFODLJHSA-N 0 0 138.126 0.299 10 0 ACAERN CCc1cc(C[C@@H](C)O)n(C)n1 84262706 573808798 /nfs/dbraw/zinc/80/87/98/573808798.db2.gz MPFKJAAIEHFWGW-SSDOTTSWSA-N 0 0 168.240 0.906 10 0 ACAERN Cc1cc(Cn2cncn2)n(C)n1 84268569 573808898 /nfs/dbraw/zinc/80/88/98/573808898.db2.gz LUSHXYLYZSARHE-UHFFFAOYSA-N 0 0 177.211 0.368 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@H](O)c1nnc(C)n1C 689991803 573805556 /nfs/dbraw/zinc/80/55/56/573805556.db2.gz MHDNHPYRJDSHBX-RNJXMRFFSA-N 0 0 197.238 0.192 10 0 ACAERN O=C(C=C(O)[C@H]1CCCO1)C(F)F 393563802 573805584 /nfs/dbraw/zinc/80/55/84/573805584.db2.gz FSJQMFLCPARAPW-SSDOTTSWSA-N 0 0 192.161 0.959 10 0 ACAERN O=C1C=CC(=O)N1C[C@H]1CCC[C@H]1O 84234892 573805604 /nfs/dbraw/zinc/80/56/04/573805604.db2.gz TYIDETCPQXMZIM-HTQZYQBOSA-N 0 0 195.218 0.072 10 0 ACAERN Cc1nc(C=O)nc2c1CCCN2 238515639 573805643 /nfs/dbraw/zinc/80/56/43/573805643.db2.gz KIEDBBZEQRBEIG-UHFFFAOYSA-N 0 0 177.207 0.956 10 0 ACAERN CC(C)C[C@H]([NH2+]CCO)C(=O)[O-] 43442648 573805646 /nfs/dbraw/zinc/80/56/46/573805646.db2.gz KUXUBBMAJSBLOR-ZETCQYMHSA-N 0 0 175.228 0.068 10 0 ACAERN COCCCC[C@H]1CCC(=O)NC1=O 131271309 573805696 /nfs/dbraw/zinc/80/56/96/573805696.db2.gz DCFOOFYFEZLZSR-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN NC(=O)C(=O)c1ccc2c(c1)OCO2 259192005 573805704 /nfs/dbraw/zinc/80/57/04/573805704.db2.gz RIKLEJPJMBENFF-UHFFFAOYSA-N 0 0 193.158 0.083 10 0 ACAERN Cc1nccc([C@H]2C[C@@H]2CO)n1 125152214 573805733 /nfs/dbraw/zinc/80/57/33/573805733.db2.gz WJDOYQUKAZKOQJ-SFYZADRCSA-N 0 0 164.208 0.881 10 0 ACAERN CC[C@H]([NH3+])C[C@H](C)C(=O)[O-] 259571367 573805750 /nfs/dbraw/zinc/80/57/50/573805750.db2.gz YOJJJRFKOJCNMN-WDSKDSINSA-N 0 0 145.202 0.835 10 0 ACAERN OC[C@@H]1CO[C@H]([C@H]2CCSC2)O1 259197423 573808597 /nfs/dbraw/zinc/80/85/97/573808597.db2.gz KNDKAUOZBRMHHU-RNJXMRFFSA-N 0 0 190.264 0.473 10 0 ACAERN CC[C@H](O)[C@H](C)S(=O)(=O)CC 405114306 573809095 /nfs/dbraw/zinc/80/90/95/573809095.db2.gz VKPHQBOLOZLRSV-BQBZGAKWSA-N 0 0 180.269 0.581 10 0 ACAERN CCOCC1=CS(=O)(=O)C=N1 258139298 573809121 /nfs/dbraw/zinc/80/91/21/573809121.db2.gz KQUISNODXJJGAT-UHFFFAOYSA-N 0 0 175.209 0.321 10 0 ACAERN S=c1[n-]nc(CC2CC[NH2+]CC2)o1 259195337 573809122 /nfs/dbraw/zinc/80/91/22/573809122.db2.gz MNSKWAZDBVMPSM-UHFFFAOYSA-N 0 0 199.279 0.900 10 0 ACAERN Cn1cnc([C@@H](NN)[C@H]2CC2(C)C)n1 714748905 573809123 /nfs/dbraw/zinc/80/91/23/573809123.db2.gz LBKGUZOGKMAMTE-RQJHMYQMSA-N 0 0 195.270 0.366 10 0 ACAERN CC(C)(C)C(=O)C[C@H](O)CO 238122775 573809166 /nfs/dbraw/zinc/80/91/66/573809166.db2.gz HOSOMDGAOOLGAA-LURJTMIESA-N 0 0 160.213 0.345 10 0 ACAERN CC(C)[C@H]1CS(=O)(=O)C[C@@H]1O 84249932 573809171 /nfs/dbraw/zinc/80/91/71/573809171.db2.gz TUSOCEJSBUIFSU-RQJHMYQMSA-N 0 0 178.253 0.048 10 0 ACAERN CC(=O)Nc1cnc2cncnc2n1 238123804 573808430 /nfs/dbraw/zinc/80/84/30/573808430.db2.gz WFWBQJBRJJQDEZ-UHFFFAOYSA-N 0 0 189.178 0.378 10 0 ACAERN Cc1cccc(N)c1[C@@H]([NH3+])C(=O)[O-] 238530311 573808457 /nfs/dbraw/zinc/80/84/57/573808457.db2.gz IHSZYBSPNURMKZ-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@@H](C)[C@H](C)OC 252967288 573808471 /nfs/dbraw/zinc/80/84/71/573808471.db2.gz XYYPYRSSATWZTE-YUMQZZPRSA-N 0 0 189.255 0.816 10 0 ACAERN CC[C@H]([NH3+])[C@H]1C[C@@H]1C(=O)[O-] 259196055 573808488 /nfs/dbraw/zinc/80/84/88/573808488.db2.gz FWCTZRREYVULQR-ZLUOBGJFSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@H]([NH3+])c1nnc(C(=O)[O-])s1 257882162 573808512 /nfs/dbraw/zinc/80/85/12/573808512.db2.gz MFDRUJIDJWNFAQ-REOHCLBHSA-N 0 0 173.197 0.256 10 0 ACAERN Cn1cnc2cncc(CO)c21 238529639 573808513 /nfs/dbraw/zinc/80/85/13/573808513.db2.gz VIFKZDULZHYMMY-UHFFFAOYSA-N 0 0 163.180 0.461 10 0 ACAERN O=C(CC[C@@H](O)CO)C1CCCC1 127270541 573808521 /nfs/dbraw/zinc/80/85/21/573808521.db2.gz DQCHALGFGATTDK-SECBINFHSA-N 0 0 186.251 0.879 10 0 ACAERN C[C@@H](O)Cc1coc(CC[NH+](C)C)n1 257882976 573808535 /nfs/dbraw/zinc/80/85/35/573808535.db2.gz ALWMZDCZKXQOAY-MRVPVSSYSA-N 0 0 198.266 0.702 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H](CO)C[C@@H]1F 238121354 573808567 /nfs/dbraw/zinc/80/85/67/573808567.db2.gz MKJAITJMAAHXMS-BIIVOSGPSA-N 0 0 175.203 0.232 10 0 ACAERN O[C@@H]1CCCC[C@H]2O[C@H]12 100534654 573808621 /nfs/dbraw/zinc/80/86/21/573808621.db2.gz CFFJWXKNBGSSCZ-FSDSQADBSA-N 0 0 128.171 0.689 10 0 ACAERN O=C1OC[C@@H]2CCCC[C@@H]2N1CCO 257882346 573808627 /nfs/dbraw/zinc/80/86/27/573808627.db2.gz SDRZHMFCPQFURW-IUCAKERBSA-N 0 0 199.250 0.990 10 0 ACAERN CC[C@@H](O)[C@@H](C)S(=O)(=O)CC 405114308 573808655 /nfs/dbraw/zinc/80/86/55/573808655.db2.gz VKPHQBOLOZLRSV-RNFRBKRXSA-N 0 0 180.269 0.581 10 0 ACAERN O=C([O-])CCN1CCc2c[nH+]ccc21 258137086 573808664 /nfs/dbraw/zinc/80/86/64/573808664.db2.gz OELPPQHBUVPXPF-UHFFFAOYSA-N 0 0 192.218 0.919 10 0 ACAERN CC(C)(C)Oc1cnc(N)[nH]c1=O 238121534 573808690 /nfs/dbraw/zinc/80/86/90/573808690.db2.gz MTSOHLPJFYBONM-UHFFFAOYSA-N 0 0 183.211 0.942 10 0 ACAERN CC(C)C[C@@H]([NH2+]C[C@@H](C)O)C(=O)[O-] 43443714 573808692 /nfs/dbraw/zinc/80/86/92/573808692.db2.gz STGQTWYPCJDXJU-HTQZYQBOSA-N 0 0 189.255 0.456 10 0 ACAERN OCc1cc(O)cc2c1OCCO2 258136185 573808734 /nfs/dbraw/zinc/80/87/34/573808734.db2.gz RYRPXTFVKQLVNX-UHFFFAOYSA-N 0 0 182.175 0.656 10 0 ACAERN NOCc1cccc(OC2COC2)c1 258136059 573808783 /nfs/dbraw/zinc/80/87/83/573808783.db2.gz RVJVRXDINCANIU-UHFFFAOYSA-N 0 0 195.218 0.855 10 0 ACAERN Cc1cc(-c2cc(C(N)=O)no2)on1 238530279 573808807 /nfs/dbraw/zinc/80/88/07/573808807.db2.gz VAPSPPXNHOSARD-UHFFFAOYSA-N 0 0 193.162 0.737 10 0 ACAERN CC[C@@H]1OC(=O)N(C)[C@@H]1CO 258138292 573808820 /nfs/dbraw/zinc/80/88/20/573808820.db2.gz KSUBGSBQXMSMPD-RITPCOANSA-N 0 0 159.185 0.208 10 0 ACAERN NNCNc1ccc2[nH]cnc2c1 258959749 573808825 /nfs/dbraw/zinc/80/88/25/573808825.db2.gz APHZYWWXOQUGSZ-UHFFFAOYSA-N 0 0 177.211 0.396 10 0 ACAERN CC(=O)N[C@@H]1C[C@H](CO)C[C@@H]1F 238122848 573808834 /nfs/dbraw/zinc/80/88/34/573808834.db2.gz MKJAITJMAAHXMS-GJMOJQLCSA-N 0 0 175.203 0.232 10 0 ACAERN CCCc1ccnc(CO)n1 259196344 573808853 /nfs/dbraw/zinc/80/88/53/573808853.db2.gz WBXINMOPZFUTKB-UHFFFAOYSA-N 0 0 152.197 0.921 10 0 ACAERN CC[C@H]1OC(=O)N(C)[C@@H]1CO 258138282 573808859 /nfs/dbraw/zinc/80/88/59/573808859.db2.gz KSUBGSBQXMSMPD-PHDIDXHHSA-N 0 0 159.185 0.208 10 0 ACAERN OC[C@@H]1CO[C@H](c2ccccc2O)O1 259194643 573808875 /nfs/dbraw/zinc/80/88/75/573808875.db2.gz KHHYRNCFNHBESN-XCBNKYQSSA-N 0 0 196.202 0.799 10 0 ACAERN C[C@@H](O)Cc1cccc([C@H](O)CO)c1 258136225 573808893 /nfs/dbraw/zinc/80/88/93/573808893.db2.gz RZQLVFZABNPTGU-LDYMZIIASA-N 0 0 196.246 0.636 10 0 ACAERN O=C1OC[C@@H]2CCCC[C@H]2N1CCO 257882342 573808923 /nfs/dbraw/zinc/80/89/23/573808923.db2.gz SDRZHMFCPQFURW-DTWKUNHWSA-N 0 0 199.250 0.990 10 0 ACAERN CC(=O)C(=O)N(C)Cc1ccncc1 258960753 573808962 /nfs/dbraw/zinc/80/89/62/573808962.db2.gz NZBXMSSDJMXSGS-UHFFFAOYSA-N 0 0 192.218 0.629 10 0 ACAERN CC(C)(C)C(=O)C[C@@H](O)CCO 238122315 573808990 /nfs/dbraw/zinc/80/89/90/573808990.db2.gz LFEKRCZNQIXNRZ-ZETCQYMHSA-N 0 0 174.240 0.735 10 0 ACAERN CCCCOC(=O)C[S@](C)=O 43447764 573808992 /nfs/dbraw/zinc/80/89/92/573808992.db2.gz YTYVIQYVQWIELR-LLVKDONJSA-N 0 0 178.253 0.708 10 0 ACAERN Cn1cnc([C@](C)([NH3+])[C@@H]2CCOC2)n1 714748999 573808995 /nfs/dbraw/zinc/80/89/95/573808995.db2.gz VUFTZWVOAXYEOZ-VXNVDRBHSA-N 0 0 196.254 0.026 10 0 ACAERN CC(=O)c1c(N)cc(C)oc1=O 238122119 573809000 /nfs/dbraw/zinc/80/90/00/573809000.db2.gz BPGLEGBQCPSTRH-UHFFFAOYSA-N 0 0 167.164 0.733 10 0 ACAERN CC(C)Nc1cc(NCCO)ncn1 258955374 573809062 /nfs/dbraw/zinc/80/90/62/573809062.db2.gz LXDZOFBRYILQRT-UHFFFAOYSA-N 0 0 196.254 0.701 10 0 ACAERN CC1(C)OC[C@@H]([C@@H]2C[C@@H]2CO)O1 222702678 573811222 /nfs/dbraw/zinc/81/12/22/573811222.db2.gz AUDQJVXATOSXSF-PRJMDXOYSA-N 0 0 172.224 0.766 10 0 ACAERN COc1cc(CNO)c2c(c1)OCO2 258138707 573811229 /nfs/dbraw/zinc/81/12/29/573811229.db2.gz SHDHBILOSXTIRI-UHFFFAOYSA-N 0 0 197.190 0.903 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1CC[C@@H]([NH3+])C2 257882325 573811238 /nfs/dbraw/zinc/81/12/38/573811238.db2.gz VQGWTPYOXHAWQZ-ZCFIWIBFSA-N 0 0 195.222 0.163 10 0 ACAERN CC[C@@H]1OC(=O)N(C)[C@H]1CO 258138299 573811039 /nfs/dbraw/zinc/81/10/39/573811039.db2.gz KSUBGSBQXMSMPD-WDSKDSINSA-N 0 0 159.185 0.208 10 0 ACAERN C[C@@H](O)c1nc([C@@H]2CCCN2C)no1 257879427 573811083 /nfs/dbraw/zinc/81/10/83/573811083.db2.gz BEOAZPZVVIXTDV-RQJHMYQMSA-N 0 0 197.238 0.890 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@H](C)CO)O1 257882145 573811158 /nfs/dbraw/zinc/81/11/58/573811158.db2.gz MESLANQSELTDKN-JGVFFNPUSA-N 0 0 187.239 0.557 10 0 ACAERN Cn1ccnc1-c1nccc(C=O)n1 122740993 573811317 /nfs/dbraw/zinc/81/13/17/573811317.db2.gz BHTFTPDPZQLPPN-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1CC[C@H]([NH3+])C2 257882320 573811320 /nfs/dbraw/zinc/81/13/20/573811320.db2.gz VQGWTPYOXHAWQZ-LURJTMIESA-N 0 0 195.222 0.163 10 0 ACAERN CC(=O)Oc1cnn(C(N)=O)c1C 238121052 573811332 /nfs/dbraw/zinc/81/13/32/573811332.db2.gz OLABJUBMFSMUDC-UHFFFAOYSA-N 0 0 183.167 0.044 10 0 ACAERN CN(C)CC[NH2+][C@H](C(=O)[O-])C1CC1 41047587 573811358 /nfs/dbraw/zinc/81/13/58/573811358.db2.gz DVAIHMPETRMRDD-QMMMGPOBSA-N 0 0 186.255 0.001 10 0 ACAERN Cc1cc(Cn2ccnc2)n(C)n1 84268561 573811367 /nfs/dbraw/zinc/81/13/67/573811367.db2.gz NNTIDEKXPUBYCP-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN CCO[C@@H](CC)[C@H](O)c1ncn(C)n1 714749323 573811408 /nfs/dbraw/zinc/81/14/08/573811408.db2.gz JTYWNACTOQZPEA-YUMQZZPRSA-N 0 0 199.254 0.664 10 0 ACAERN Cc1[n-]n(CC(C)C)c(=O)c1C[NH3+] 84251642 573811419 /nfs/dbraw/zinc/81/14/19/573811419.db2.gz HYVLOFFTUUUTNL-QMMMGPOBSA-N 0 0 183.255 0.435 10 0 ACAERN COCCc1nn2ccc(=O)cc2[nH]1 257879088 573811475 /nfs/dbraw/zinc/81/14/75/573811475.db2.gz CCRXWXINEYFOFZ-UHFFFAOYSA-N 0 0 193.206 0.624 10 0 ACAERN C[C@@H](S[C@@H]1CC[N@H+](C)C1)C(=O)[O-] 258960930 573811501 /nfs/dbraw/zinc/81/15/01/573811501.db2.gz CAZXJXNKHVMFOV-RNFRBKRXSA-N 0 0 189.280 0.897 10 0 ACAERN CCOc1ccc([C@@H](N)NN)cc1 259571704 573811544 /nfs/dbraw/zinc/81/15/44/573811544.db2.gz VQGJSCRBWQBQIP-VIFPVBQESA-N 0 0 181.239 0.506 10 0 ACAERN CC[C@](C)(OC)[C@H](C)NN 125161446 573811555 /nfs/dbraw/zinc/81/15/55/573811555.db2.gz FFZVZWUJFPHATM-BQBZGAKWSA-N 0 0 146.234 0.653 10 0 ACAERN CC(C)CNC(=S)C(N)=S 238128795 573811556 /nfs/dbraw/zinc/81/15/56/573811556.db2.gz QCJYEVQIDKTCRE-UHFFFAOYSA-N 0 0 176.310 0.846 10 0 ACAERN CC(=O)C[C@@H]1O[C@@](C)(CO)CC1=O 238121015 573811615 /nfs/dbraw/zinc/81/16/15/573811615.db2.gz OIROJLPDNFOSPB-DTWKUNHWSA-N 0 0 186.207 0.075 10 0 ACAERN Cc1n[nH]c(C)c1C[C@@H](C)O 84286458 573813022 /nfs/dbraw/zinc/81/30/22/573813022.db2.gz DJKFLDWLKURFIC-RXMQYKEDSA-N 0 0 154.213 0.950 10 0 ACAERN Cn1ccnc1-c1ncc(CO)cn1 122751052 573813666 /nfs/dbraw/zinc/81/36/66/573813666.db2.gz NMGVFQPQQFXWAL-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN OCCc1cnsc1 84283815 573813671 /nfs/dbraw/zinc/81/36/71/573813671.db2.gz GNKHNBDKZVAMFC-UHFFFAOYSA-N 0 0 129.184 0.678 10 0 ACAERN CC(=O)OC1(C)C(=O)CCC1=O 238134639 573813673 /nfs/dbraw/zinc/81/36/73/573813673.db2.gz OSFGYKYXRXXCBT-UHFFFAOYSA-N 0 0 170.164 0.240 10 0 ACAERN CC(C)(Cl)C(F)(F)C(O)O 238131898 573813688 /nfs/dbraw/zinc/81/36/88/573813688.db2.gz WEEXTZARKOFCJB-UHFFFAOYSA-N 0 0 174.574 0.950 10 0 ACAERN CC(=O)c1n[nH]c2c1CCOC2 258433855 573813695 /nfs/dbraw/zinc/81/36/95/573813695.db2.gz DHJNZRUNSIHAFL-UHFFFAOYSA-N 0 0 166.180 0.685 10 0 ACAERN CC(=O)c1c(N)cc(C)[nH]c1=O 238122078 573812614 /nfs/dbraw/zinc/81/26/14/573812614.db2.gz QBTLRYWCOLOSHJ-UHFFFAOYSA-N 0 0 166.180 0.468 10 0 ACAERN OC/C=C\[C@H]1CCCOC1 211952708 573812628 /nfs/dbraw/zinc/81/26/28/573812628.db2.gz ANSZVOGARQLEBX-CJKINAQCSA-N 0 0 142.198 0.962 10 0 ACAERN OCCc1noc(-c2ccccn2)n1 258140223 573812632 /nfs/dbraw/zinc/81/26/32/573812632.db2.gz VHGQBOVETIXLBF-UHFFFAOYSA-N 0 0 191.190 0.666 10 0 ACAERN CC(C)CC(=O)N(C)C(N)=S 238121479 573812649 /nfs/dbraw/zinc/81/26/49/573812649.db2.gz RYJITTRVDMZAOO-UHFFFAOYSA-N 0 0 174.269 0.735 10 0 ACAERN CS(=O)(=O)Cc1cnsc1N 257880240 573812676 /nfs/dbraw/zinc/81/26/76/573812676.db2.gz GZPPNMMZTLYISF-UHFFFAOYSA-N 0 0 192.265 0.270 10 0 ACAERN Cc1ccc(NCCCC(N)=O)nn1 41045130 573812682 /nfs/dbraw/zinc/81/26/82/573812682.db2.gz GDWRNXYWNIQKJR-UHFFFAOYSA-N 0 0 194.238 0.462 10 0 ACAERN O=C1C[C@H](c2ccc(O)cc2)ON1 257881332 573812686 /nfs/dbraw/zinc/81/26/86/573812686.db2.gz MBEGFPLWAGKLRR-MRVPVSSYSA-N 0 0 179.175 0.885 10 0 ACAERN C[C@@H](S[C@H]1CC[N@H+](C)C1)C(=O)[O-] 258960932 573812699 /nfs/dbraw/zinc/81/26/99/573812699.db2.gz CAZXJXNKHVMFOV-RQJHMYQMSA-N 0 0 189.280 0.897 10 0 ACAERN O=C([O-])c1nnc([C@H]2CC[NH2+]C2)s1 257880102 573812774 /nfs/dbraw/zinc/81/27/74/573812774.db2.gz RVQKWFCFCUUYTL-BYPYZUCNSA-N 0 0 199.235 0.313 10 0 ACAERN Cc1noc(C(C)(C)NCCCO)n1 308749620 573812788 /nfs/dbraw/zinc/81/27/88/573812788.db2.gz SYKKWQRGLPTRDQ-UHFFFAOYSA-N 0 0 199.254 0.585 10 0 ACAERN COC(=O)c1c(C)noc1CN 258433852 573812826 /nfs/dbraw/zinc/81/28/26/573812826.db2.gz DHDDXPSNGIAVGL-UHFFFAOYSA-N 0 0 170.168 0.228 10 0 ACAERN COC(=O)C[C@H](ON)C(C)C 258433734 573812831 /nfs/dbraw/zinc/81/28/31/573812831.db2.gz DCSPHYMLVNMENW-LURJTMIESA-N 0 0 161.201 0.464 10 0 ACAERN O[C@H]1c2ccccc2[C@@H](O)[C@@H]1O 100589875 573812842 /nfs/dbraw/zinc/81/28/42/573812842.db2.gz OZAAJMVYXKVKLK-BRPSZJMVSA-N 0 0 166.176 0.128 10 0 ACAERN C[C@H](S[C@H]1CC[N@H+](C)C1)C(=O)[O-] 258960925 573812850 /nfs/dbraw/zinc/81/28/50/573812850.db2.gz CAZXJXNKHVMFOV-BQBZGAKWSA-N 0 0 189.280 0.897 10 0 ACAERN Cn1cnc([C@@H]2CCC[C@@H](O)C2)n1 714749844 573812919 /nfs/dbraw/zinc/81/29/19/573812919.db2.gz ZJVLJWKPPOETNH-HTQZYQBOSA-N 0 0 181.239 0.834 10 0 ACAERN O=C1OC2(CCCC2)CN1CCO 257880027 573812937 /nfs/dbraw/zinc/81/29/37/573812937.db2.gz LULOIVGFYGCNSW-UHFFFAOYSA-N 0 0 185.223 0.744 10 0 ACAERN CC[NH2+]Cc1c(C(=O)[O-])cnn1CC 257880572 573812985 /nfs/dbraw/zinc/81/29/85/573812985.db2.gz HFEMCARKLUVGPE-UHFFFAOYSA-N 0 0 197.238 0.711 10 0 ACAERN C[NH+](C)[C@H](C(N)=O)C1CCC1 259198823 573812987 /nfs/dbraw/zinc/81/29/87/573812987.db2.gz OKNJQGLJGNPUMY-ZETCQYMHSA-N 0 0 156.229 0.202 10 0 ACAERN Cn1ccc2c(N)cnnc21 258433857 573813084 /nfs/dbraw/zinc/81/30/84/573813084.db2.gz DHOGKHGZIHWOHS-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN CC1(O)CN(Cc2ccc(O)cc2)C1 87182663 573813149 /nfs/dbraw/zinc/81/31/49/573813149.db2.gz ROVNMSQNCVDDHL-UHFFFAOYSA-N 0 0 193.246 0.959 10 0 ACAERN OCCc1ccc2n1CCC2 84284026 573813159 /nfs/dbraw/zinc/81/31/59/573813159.db2.gz HZSYYMFJTIOFAU-UHFFFAOYSA-N 0 0 151.209 0.969 10 0 ACAERN COC(=O)[C@@H]1[C@H](OC)[C@@H]1C(F)(F)F 259622231 573813183 /nfs/dbraw/zinc/81/31/83/573813183.db2.gz NPHXCBTTXKGOKD-LMVFSUKVSA-N 0 0 198.140 0.983 10 0 ACAERN NS(=O)(=O)C[C@@H]1CCCSC1 258140062 573813187 /nfs/dbraw/zinc/81/31/87/573813187.db2.gz QZQAWRIBZDGSHY-ZCFIWIBFSA-N 0 0 195.309 0.418 10 0 ACAERN Cc1cc2nnc(C)n2c(=O)[nH]1 238521719 573813290 /nfs/dbraw/zinc/81/32/90/573813290.db2.gz OARMKNLSTKTGLL-UHFFFAOYSA-N 0 0 164.168 0.034 10 0 ACAERN CN(CNN)c1ccc2[nH]cnc2c1 259197972 573813234 /nfs/dbraw/zinc/81/32/34/573813234.db2.gz WFJBEDBFKMEYGJ-UHFFFAOYSA-N 0 0 191.238 0.420 10 0 ACAERN CC(C)(C)C(=O)[C@H]1CCNC1=O 238132419 573813244 /nfs/dbraw/zinc/81/32/44/573813244.db2.gz DDGFJHLXALROOY-ZCFIWIBFSA-N 0 0 169.224 0.738 10 0 ACAERN CCC[C@@H]1NCN(CC(F)F)C1=O 131307012 573813245 /nfs/dbraw/zinc/81/32/45/573813245.db2.gz SKKZYAUBAMRQAK-LURJTMIESA-N 0 0 192.209 0.810 10 0 ACAERN CC(C)CC(=O)[C@@H]1CC(=O)N1 238124486 573813260 /nfs/dbraw/zinc/81/32/60/573813260.db2.gz ALMQVIDLFOQIJZ-LURJTMIESA-N 0 0 155.197 0.490 10 0 ACAERN COC(=O)[C@H]1C[C@@H]2OCC[C@H]2C1 259571795 573813272 /nfs/dbraw/zinc/81/32/72/573813272.db2.gz JIBGCEXTVVZTBJ-RNJXMRFFSA-N 0 0 170.208 0.975 10 0 ACAERN Cn1ccnc1-c1cc(C=O)on1 238522862 573813283 /nfs/dbraw/zinc/81/32/83/573813283.db2.gz WJAMJLLHKMZDLG-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN CC(C)(Cl)[C@H]([NH3+])C(=O)[O-] 238134045 573813309 /nfs/dbraw/zinc/81/33/09/573813309.db2.gz JRKIVMWXZAAPSR-GSVOUGTGSA-N 0 0 151.593 0.416 10 0 ACAERN COCCCc1nc(C(C)=O)no1 258140367 573813314 /nfs/dbraw/zinc/81/33/14/573813314.db2.gz VKSBKENHCMGPKJ-UHFFFAOYSA-N 0 0 184.195 0.851 10 0 ACAERN CC(=O)N[C@]12C=CC=C[C@@H]1OC(=O)C2 238134603 573813337 /nfs/dbraw/zinc/81/33/37/573813337.db2.gz LUVKGTPBRQRFEJ-WPRPVWTQSA-N 0 0 193.202 0.303 10 0 ACAERN Cn1ccnc1-c1nccc(CO)n1 122750828 573813378 /nfs/dbraw/zinc/81/33/78/573813378.db2.gz RWVOQHUUEAHMLO-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN C[C@@H](CC(=O)[C@H]1CC[N@H+](C)C1)C(=O)[O-] 259198761 573813380 /nfs/dbraw/zinc/81/33/80/573813380.db2.gz OJKICURSLZIZMA-YUMQZZPRSA-N 0 0 199.250 0.618 10 0 ACAERN Cc1ncc(O)c(CCO)n1 84285192 573813408 /nfs/dbraw/zinc/81/34/08/573813408.db2.gz QUXUEZHYNXBFQL-UHFFFAOYSA-N 0 0 154.169 0.025 10 0 ACAERN Cc1cc(C(N)=O)c(F)cc1N 238522932 573813428 /nfs/dbraw/zinc/81/34/28/573813428.db2.gz JGJKXCZIMZZYFU-UHFFFAOYSA-N 0 0 168.171 0.815 10 0 ACAERN Cn1ncc(CNCc2cocn2)n1 308749609 573813440 /nfs/dbraw/zinc/81/34/40/573813440.db2.gz SYHIGSFNEKFLHD-UHFFFAOYSA-N 0 0 193.210 0.093 10 0 ACAERN Cc1cc([C@H]([NH3+])CC(=O)[O-])cnc1N 238521647 573813462 /nfs/dbraw/zinc/81/34/62/573813462.db2.gz RIILEDJAPUUULN-SSDOTTSWSA-N 0 0 195.222 0.447 10 0 ACAERN COc1nc(CCO)ns1 84284691 573813746 /nfs/dbraw/zinc/81/37/46/573813746.db2.gz GHOJOPTVLUYVJR-UHFFFAOYSA-N 0 0 160.198 0.082 10 0 ACAERN CC(C)C[C@@H]1CO[C@@H](C(=O)[O-])C[NH2+]1 257879976 573813510 /nfs/dbraw/zinc/81/35/10/573813510.db2.gz LSQUDNQVPSEXTA-HTQZYQBOSA-N 0 0 187.239 0.474 10 0 ACAERN O=C([O-])c1cc(C[C@H]2CC[NH2+]C2)[nH]n1 258434632 573813522 /nfs/dbraw/zinc/81/35/22/573813522.db2.gz FYZMSMXVJHYIIF-ZCFIWIBFSA-N 0 0 195.222 0.260 10 0 ACAERN CC(C)(C)c1nnc([C@@H](N)CO)o1 238133543 573813528 /nfs/dbraw/zinc/81/35/28/573813528.db2.gz BCSWWXKKFOSTKF-YFKPBYRVSA-N 0 0 185.227 0.359 10 0 ACAERN Cc1csnc1C(=N)N 84290204 573813546 /nfs/dbraw/zinc/81/35/46/573813546.db2.gz AJFOEASESFRDEB-UHFFFAOYSA-N 0 0 141.199 0.736 10 0 ACAERN CC(C)SC(=O)c1[nH]nnc1N 257880475 573813547 /nfs/dbraw/zinc/81/35/47/573813547.db2.gz HDZFXXXUIDOGDR-UHFFFAOYSA-N 0 0 186.240 0.669 10 0 ACAERN O=C1C[C@@]2(CCc3cccnc32)CN1 716197298 573813566 /nfs/dbraw/zinc/81/35/66/573813566.db2.gz LUNQFLUJOORGGA-NSHDSACASA-N 0 0 188.230 0.786 10 0 ACAERN CC(C)SN1CC[NH2+]CC1 259198285 573813579 /nfs/dbraw/zinc/81/35/79/573813579.db2.gz KFZPZYXTCANQRF-UHFFFAOYSA-N 0 0 160.286 0.948 10 0 ACAERN Cc1cc(C(N)=[NH2+])ccc1C(=O)[O-] 238521731 573813591 /nfs/dbraw/zinc/81/35/91/573813591.db2.gz OFABVQBTUNQZSG-UHFFFAOYSA-N 0 0 178.191 0.977 10 0 ACAERN NC(=[NH2+])c1ccc([O-])cn1 84297434 573813592 /nfs/dbraw/zinc/81/35/92/573813592.db2.gz XSJGRKMNVVRKGA-UHFFFAOYSA-N 0 0 137.142 0.071 10 0 ACAERN CC(=O)C[C@H]1O[C@](C)(CO)CC1=O 238131783 573813640 /nfs/dbraw/zinc/81/36/40/573813640.db2.gz OIROJLPDNFOSPB-BDAKNGLRSA-N 0 0 186.207 0.075 10 0 ACAERN C[C@@H](O)Cc1ccn(C)n1 84286157 573813621 /nfs/dbraw/zinc/81/36/21/573813621.db2.gz UWHVMQAPJZUCEV-ZCFIWIBFSA-N 0 0 140.186 0.343 10 0 ACAERN C[C@H](O)Cc1cn2c([nH+]1)NCC2 84286561 573813633 /nfs/dbraw/zinc/81/36/33/573813633.db2.gz GDHYEDJGZDLTER-LURJTMIESA-N 0 0 167.212 0.232 10 0 ACAERN Cc1cc(C(=O)OCCO)ccc1N 41047874 573815430 /nfs/dbraw/zinc/81/54/30/573815430.db2.gz QJNGZQXQUNGXES-UHFFFAOYSA-N 0 0 195.218 0.726 10 0 ACAERN COCCCc1noc(CCO)n1 258144801 573815582 /nfs/dbraw/zinc/81/55/82/573815582.db2.gz VRVPQIOTUJJGLU-UHFFFAOYSA-N 0 0 186.211 0.183 10 0 ACAERN Nc1ncc(N2CCCCC2)c(=O)[nH]1 100717800 573815583 /nfs/dbraw/zinc/81/55/83/573815583.db2.gz OKMPKEPTQCUZBG-UHFFFAOYSA-N 0 0 194.238 0.755 10 0 ACAERN CC[C@H](C[NH3+])c1n[n-]c(=S)o1 259200330 573817441 /nfs/dbraw/zinc/81/74/41/573817441.db2.gz NCQKQQUBMNFLHR-SCSAIBSYSA-N 0 0 173.241 0.811 10 0 ACAERN Cc1nnc2n1[C@@H](O)CCC2 258147656 573817445 /nfs/dbraw/zinc/81/74/45/573817445.db2.gz HPUZBMIWZQVSGU-ZETCQYMHSA-N 0 0 153.185 0.414 10 0 ACAERN CC(=O)c1cc(CC(N)=O)cs1 238132572 573814512 /nfs/dbraw/zinc/81/45/12/573814512.db2.gz KBOBXIKEQOCPOI-UHFFFAOYSA-N 0 0 183.232 0.979 10 0 ACAERN CCOCc1nc(N)cn1C 257881423 573814519 /nfs/dbraw/zinc/81/45/19/573814519.db2.gz KHOSVBKCHAIBJQ-UHFFFAOYSA-N 0 0 155.201 0.539 10 0 ACAERN CC(=O)S[C@H]1CCC(=O)N1 238131810 573814520 /nfs/dbraw/zinc/81/45/20/573814520.db2.gz LQRHYPZLRIWKAH-LURJTMIESA-N 0 0 159.210 0.502 10 0 ACAERN CN1C(=O)Cn2c(Cl)cnc21 257881055 573814572 /nfs/dbraw/zinc/81/45/72/573814572.db2.gz LXOHTNFJFAMKIU-UHFFFAOYSA-N 0 0 171.587 0.513 10 0 ACAERN Cn1cnc2c1CNC(=O)N2 238522158 573814579 /nfs/dbraw/zinc/81/45/79/573814579.db2.gz JKZCRRYDWTYVKN-UHFFFAOYSA-N 0 0 152.157 0.055 10 0 ACAERN CC(C)(C)c1ncnc(N)c1N 238133108 573814581 /nfs/dbraw/zinc/81/45/81/573814581.db2.gz KJIMOPQZPHOYAS-UHFFFAOYSA-N 0 0 166.228 0.939 10 0 ACAERN Cn1cnc([C@@H]2CCC[C@H](O)C2)n1 714749847 573814582 /nfs/dbraw/zinc/81/45/82/573814582.db2.gz ZJVLJWKPPOETNH-SFYZADRCSA-N 0 0 181.239 0.834 10 0 ACAERN COC(=O)[C@H]1[C@H](C(F)(F)F)[C@@H]1OC 259622235 573814597 /nfs/dbraw/zinc/81/45/97/573814597.db2.gz NPHXCBTTXKGOKD-VAYJURFESA-N 0 0 198.140 0.983 10 0 ACAERN CC(C)C[C@@H]1CO[C@H](C(=O)[O-])C[NH2+]1 257879978 573814605 /nfs/dbraw/zinc/81/46/05/573814605.db2.gz LSQUDNQVPSEXTA-SFYZADRCSA-N 0 0 187.239 0.474 10 0 ACAERN Cc1nn(C)c(CCO)c1Cl 84272841 573814627 /nfs/dbraw/zinc/81/46/27/573814627.db2.gz YRFDMKBBYOSOFI-UHFFFAOYSA-N 0 0 174.631 0.917 10 0 ACAERN CC1=C(N)C2=NCCN2C(Cl)=N1 238521684 573814633 /nfs/dbraw/zinc/81/46/33/573814633.db2.gz JMOOVJZXBCGNFE-UHFFFAOYSA-N 0 0 184.630 0.499 10 0 ACAERN CC(C)(CO)[C@H]1CNC(=O)C1 238124588 573814652 /nfs/dbraw/zinc/81/46/52/573814652.db2.gz HPDRPHWSRDQFLJ-ZCFIWIBFSA-N 0 0 157.213 0.141 10 0 ACAERN Cc1nn(C)c(C)c1C[C@H](C)O 84287427 573814676 /nfs/dbraw/zinc/81/46/76/573814676.db2.gz PAPSMMJBLGLYMX-LURJTMIESA-N 0 0 168.240 0.960 10 0 ACAERN CCc1nn(C)c(CNN)c1Cl 84280733 573814684 /nfs/dbraw/zinc/81/46/84/573814684.db2.gz PYFDLQFMDKLLSR-UHFFFAOYSA-N 0 0 188.662 0.599 10 0 ACAERN Cc1ncc2n1C(=O)C1(CC1)C2=O 238522639 573814723 /nfs/dbraw/zinc/81/47/23/573814723.db2.gz AJWSMVCXKVBHJW-UHFFFAOYSA-N 0 0 176.175 0.808 10 0 ACAERN C[N@@H+]1CCC[C@@H](Cn2cc([O-])cn2)C1 257880632 573814731 /nfs/dbraw/zinc/81/47/31/573814731.db2.gz FICDDYFYTXCMKJ-SECBINFHSA-N 0 0 195.266 0.931 10 0 ACAERN C[C@@H](CC(=O)[C@@H]1CC[N@H+](C)C1)C(=O)[O-] 259198752 573814760 /nfs/dbraw/zinc/81/47/60/573814760.db2.gz OJKICURSLZIZMA-JGVFFNPUSA-N 0 0 199.250 0.618 10 0 ACAERN CCCCCN1CCOC(=O)C1=O 259198022 573814777 /nfs/dbraw/zinc/81/47/77/573814777.db2.gz FNCKBEUBDGDZPN-UHFFFAOYSA-N 0 0 185.223 0.562 10 0 ACAERN COC(=O)[C@@H]1[C@H](OC)[C@H]1C(F)(F)F 259622243 573814803 /nfs/dbraw/zinc/81/48/03/573814803.db2.gz NPHXCBTTXKGOKD-YUPRTTJUSA-N 0 0 198.140 0.983 10 0 ACAERN Cc1cn(C)c(N(C)C)n1 257883813 573818513 /nfs/dbraw/zinc/81/85/13/573818513.db2.gz KSCLDZZVWJPXDL-UHFFFAOYSA-N 0 0 139.202 0.795 10 0 ACAERN Cc1ncc2c(n1)c(O)cn2C 238522141 573814818 /nfs/dbraw/zinc/81/48/18/573814818.db2.gz SPTPXYLNCJKPCX-UHFFFAOYSA-N 0 0 163.180 0.982 10 0 ACAERN Cn1cnc2c([nH]c(=O)n2C)c1=S 238522768 573814879 /nfs/dbraw/zinc/81/48/79/573814879.db2.gz FCPVNLPIDWFRGK-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN CC(C)CN1C(=O)C[C@@H](CO)C1=O 257879949 573814902 /nfs/dbraw/zinc/81/49/02/573814902.db2.gz LRIIGTGKFBJJJW-ZETCQYMHSA-N 0 0 185.223 0.010 10 0 ACAERN Cn1c(C=O)ccc1S(C)(=O)=O 238530407 573814926 /nfs/dbraw/zinc/81/49/26/573814926.db2.gz HMHXUDMFFYXWRX-UHFFFAOYSA-N 0 0 187.220 0.241 10 0 ACAERN CC(C)C=C(N)N=O 238133675 573814945 /nfs/dbraw/zinc/81/49/45/573814945.db2.gz KWFHUGHESSHHBS-UHFFFAOYSA-N 0 0 114.148 0.909 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2CCO[C@@H]2C1 259571800 573814997 /nfs/dbraw/zinc/81/49/97/573814997.db2.gz JIBGCEXTVVZTBJ-XLPZGREQSA-N 0 0 170.208 0.975 10 0 ACAERN CCS(=O)(=O)c1nc(C)co1 257881214 573815024 /nfs/dbraw/zinc/81/50/24/573815024.db2.gz KDLMFUNXDYSQBE-UHFFFAOYSA-N 0 0 175.209 0.777 10 0 ACAERN Cn1ccnc1-c1cc(CO)on1 238522887 573816477 /nfs/dbraw/zinc/81/64/77/573816477.db2.gz MWAFQYDEJKOQKQ-UHFFFAOYSA-N 0 0 179.179 0.567 10 0 ACAERN COc1ccc2c(c1)C[C@@H](CON)N2 258139631 573815053 /nfs/dbraw/zinc/81/50/53/573815053.db2.gz QKLJWEMNBHLWPI-QMMMGPOBSA-N 0 0 194.234 0.922 10 0 ACAERN Cn1ccnc1[C@H]1CC[C@@H](O)O1 238522270 573815064 /nfs/dbraw/zinc/81/50/64/573815064.db2.gz RBCYVTPUQJIBKV-RQJHMYQMSA-N 0 0 168.196 0.590 10 0 ACAERN Cn1ccnc1-c1nc(CO)c[nH]1 122772595 573818528 /nfs/dbraw/zinc/81/85/28/573818528.db2.gz RUWLIJINNOOMHD-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN Cn1c(=O)[nH]c2c(CO)cccc21 238522319 573815128 /nfs/dbraw/zinc/81/51/28/573815128.db2.gz FRXAYFPZUSSSHV-UHFFFAOYSA-N 0 0 178.191 0.359 10 0 ACAERN CC(=O)S/C=C/CO 238132592 573815139 /nfs/dbraw/zinc/81/51/39/573815139.db2.gz NIXJMFFCPLELBU-DUXPYHPUSA-N 0 0 132.184 0.772 10 0 ACAERN COc1c(C)[nH]c(=O)[nH]c1=O 100717586 573815140 /nfs/dbraw/zinc/81/51/40/573815140.db2.gz JWBIEBUWKHJYSM-UHFFFAOYSA-N 0 0 156.141 0.205 10 0 ACAERN Cn1cnc([C@H]2CCC[C@@H](O)C2)n1 714749846 573815148 /nfs/dbraw/zinc/81/51/48/573815148.db2.gz ZJVLJWKPPOETNH-JGVFFNPUSA-N 0 0 181.239 0.834 10 0 ACAERN COc1c(CCO)c(C)nn1C 84284608 573815168 /nfs/dbraw/zinc/81/51/68/573815168.db2.gz IKSGEHAROHBMLO-UHFFFAOYSA-N 0 0 170.212 0.272 10 0 ACAERN CC(C)(C)C(=O)[C@H]1OCC[C@H]1O 238132971 573815201 /nfs/dbraw/zinc/81/52/01/573815201.db2.gz CTUIPNXFJLZBDY-RQJHMYQMSA-N 0 0 172.224 0.751 10 0 ACAERN CC(C)C[C@H]1CO[C@@H](C(=O)[O-])C[NH2+]1 257879977 573815215 /nfs/dbraw/zinc/81/52/15/573815215.db2.gz LSQUDNQVPSEXTA-JGVFFNPUSA-N 0 0 187.239 0.474 10 0 ACAERN CC[C@@H](C)OC(=O)CO 100684239 573815216 /nfs/dbraw/zinc/81/52/16/573815216.db2.gz BIGVSMRJOBZZNM-RXMQYKEDSA-N 0 0 132.159 0.320 10 0 ACAERN Cn1c(=O)[nH]c2nc[nH]c(=S)c21 238522673 573815223 /nfs/dbraw/zinc/81/52/23/573815223.db2.gz ZBXOJCARAIUJAS-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN CC(C)COC(=O)Cn1cc(N)cn1 41043820 573815228 /nfs/dbraw/zinc/81/52/28/573815228.db2.gz XTBGQEHYFZGSMF-UHFFFAOYSA-N 0 0 197.238 0.665 10 0 ACAERN CC(C)(C)C(=O)[C@@H]1OCC[C@H]1O 238131677 573815233 /nfs/dbraw/zinc/81/52/33/573815233.db2.gz CTUIPNXFJLZBDY-RNFRBKRXSA-N 0 0 172.224 0.751 10 0 ACAERN CCS(=O)(=O)Cc1c[nH]c(C)n1 258139303 573815248 /nfs/dbraw/zinc/81/52/48/573815248.db2.gz KQZIFSCRCOWTHK-UHFFFAOYSA-N 0 0 188.252 0.653 10 0 ACAERN C[C@@H]1[C@H](CO)CC(=O)N1C1CC1 259199557 573815269 /nfs/dbraw/zinc/81/52/69/573815269.db2.gz BYIITNCEHPMUCF-RQJHMYQMSA-N 0 0 169.224 0.378 10 0 ACAERN Cc1nn(C)c2c(c1=O)CCCC2 238530473 573815271 /nfs/dbraw/zinc/81/52/71/573815271.db2.gz WOTNKAADYBQFIU-UHFFFAOYSA-N 0 0 178.235 0.968 10 0 ACAERN Cn1c(=O)[nH]cc(C(C)(C)C)c1=O 238522804 573816986 /nfs/dbraw/zinc/81/69/86/573816986.db2.gz WGXBWNZDLJLFGL-UHFFFAOYSA-N 0 0 182.223 0.371 10 0 ACAERN Cc1nn(C)c(C)c1C[C@@H](C)O 84287426 573815287 /nfs/dbraw/zinc/81/52/87/573815287.db2.gz PAPSMMJBLGLYMX-ZCFIWIBFSA-N 0 0 168.240 0.960 10 0 ACAERN CN1C(=O)CNc2c(O)cccc21 259197618 573815322 /nfs/dbraw/zinc/81/53/22/573815322.db2.gz KQIWQEXCJRGWCU-UHFFFAOYSA-N 0 0 178.191 0.781 10 0 ACAERN Nc1cnn(CC(=O)OCC2CC2)c1 41043813 573815324 /nfs/dbraw/zinc/81/53/24/573815324.db2.gz KSZPWIOJPYMLQT-UHFFFAOYSA-N 0 0 195.222 0.419 10 0 ACAERN NOC[C@@H]1Cc2c(O)cccc2O1 258147050 573818690 /nfs/dbraw/zinc/81/86/90/573818690.db2.gz LEBUUUVNBNRUDZ-LURJTMIESA-N 0 0 181.191 0.586 10 0 ACAERN CCC(C(=O)NCCF)=C(N)NO 393591602 573815367 /nfs/dbraw/zinc/81/53/67/573815367.db2.gz SEYPUIUOVITYSH-YFKPBYRVSA-N 0 0 191.206 0.054 10 0 ACAERN Cc1ccc2nnn(CCO)c2c1 223547711 573815415 /nfs/dbraw/zinc/81/54/15/573815415.db2.gz JLLVKSIPEMEVNL-UHFFFAOYSA-N 0 0 177.207 0.732 10 0 ACAERN CCCCC(=O)NC(N)=S 100688332 573815463 /nfs/dbraw/zinc/81/54/63/573815463.db2.gz PKENCYBXCVFWSR-UHFFFAOYSA-N 0 0 160.242 0.536 10 0 ACAERN COCC[C@@H](C)N[C@@H]1CCOC1=O 308444297 573815486 /nfs/dbraw/zinc/81/54/86/573815486.db2.gz ANPITPMNRRRJPX-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CC(C)(Cl)[C@@](C)(O)C(N)=O 238133796 573815499 /nfs/dbraw/zinc/81/54/99/573815499.db2.gz QIOKNEWWLGSLNE-LURJTMIESA-N 0 0 165.620 0.240 10 0 ACAERN C[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307897 573818780 /nfs/dbraw/zinc/81/87/80/573818780.db2.gz HLIWKADODHGYBE-BQBZGAKWSA-N 0 0 157.213 0.707 10 0 ACAERN CC(=O)OC1C[C@@H](O)CC[C@H](O)C1 238137045 573818783 /nfs/dbraw/zinc/81/87/83/573818783.db2.gz CZOVBYCMIHCYKR-YUMQZZPRSA-N 0 0 188.223 0.214 10 0 ACAERN Cn1cnc2[nH]c(=O)n(C)c2c1=S 238522448 573815601 /nfs/dbraw/zinc/81/56/01/573815601.db2.gz SCYYDIIWVXJQRE-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN COCC[C@@H](O)c1cnn(C)c1 43462149 573815607 /nfs/dbraw/zinc/81/56/07/573815607.db2.gz JULJNZFSUANGSN-MRVPVSSYSA-N 0 0 170.212 0.490 10 0 ACAERN C[C@@H]1C[NH+]=C(SCC(=O)[O-])N1 100720356 573815616 /nfs/dbraw/zinc/81/56/16/573815616.db2.gz SNTRURDFOPAZIK-SCSAIBSYSA-N 0 0 174.225 0.152 10 0 ACAERN O=C1CO[C@H](C[C@H]2CCCCO2)CN1 258140310 573815621 /nfs/dbraw/zinc/81/56/21/573815621.db2.gz DBRUYKCMYSAJDC-RKDXNWHRSA-N 0 0 199.250 0.461 10 0 ACAERN CC(C)(C)[C@@H](F)[C@@H]([NH3+])C(=O)[O-] 238133615 573815627 /nfs/dbraw/zinc/81/56/27/573815627.db2.gz XQVQNUYOUPKMEQ-UHNVWZDZSA-N 0 0 163.192 0.783 10 0 ACAERN Cc1nn(C)c(CNN)c1Cl 84270254 573815645 /nfs/dbraw/zinc/81/56/45/573815645.db2.gz AFYRIVHPTLEWMP-UHFFFAOYSA-N 0 0 174.635 0.345 10 0 ACAERN Cn1ccnc1-c1c[nH]c(=O)cc1O 238522674 573815671 /nfs/dbraw/zinc/81/56/71/573815671.db2.gz CHKICNLXRDDZCL-UHFFFAOYSA-N 0 0 191.190 0.481 10 0 ACAERN Cc1[nH]nc(CCO)c1C 84283940 573815679 /nfs/dbraw/zinc/81/56/79/573815679.db2.gz DLVHESGMVCXAOP-UHFFFAOYSA-N 0 0 140.186 0.561 10 0 ACAERN CN(N)C[C@H](O)C1CCCCC1 257881107 573815684 /nfs/dbraw/zinc/81/56/84/573815684.db2.gz LYMRYTDXLMLZCN-VIFPVBQESA-N 0 0 172.272 0.733 10 0 ACAERN NC(=S)NCc1c[nH]c(=S)[nH]1 100726066 573815691 /nfs/dbraw/zinc/81/56/91/573815691.db2.gz IKOQEEILHXEYFB-UHFFFAOYSA-N 0 0 188.281 0.032 10 0 ACAERN COCCC(=O)c1cnn(C)c1 43462082 573815709 /nfs/dbraw/zinc/81/57/09/573815709.db2.gz NEXJPGOWODSZTK-UHFFFAOYSA-N 0 0 168.196 0.639 10 0 ACAERN Cn1cnc2[nH]c(=O)[nH]c2c1=S 238522416 573815717 /nfs/dbraw/zinc/81/57/17/573815717.db2.gz DSMLYKXJONOLMN-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN CC(C)[C@H](CO)c1nnns1 259622357 573815741 /nfs/dbraw/zinc/81/57/41/573815741.db2.gz XPRSSIPLDZFGTB-YFKPBYRVSA-N 0 0 173.241 0.665 10 0 ACAERN C[C@]12C[C@@H](O)[C@@H](O)C=C1CCCC2=O 238530485 573815749 /nfs/dbraw/zinc/81/57/49/573815749.db2.gz VIOUBGUDWOPNFV-NGZCFLSTSA-N 0 0 196.246 0.798 10 0 ACAERN CC(C)(C)C1(CO)OCCO1 238136396 573818790 /nfs/dbraw/zinc/81/87/90/573818790.db2.gz WMPMGRVNXAYMRP-UHFFFAOYSA-N 0 0 160.213 0.768 10 0 ACAERN NS(=O)(=O)C[C@H]1CCCSC1 258140060 573815768 /nfs/dbraw/zinc/81/57/68/573815768.db2.gz QZQAWRIBZDGSHY-LURJTMIESA-N 0 0 195.309 0.418 10 0 ACAERN C[C@H]1C[NH+]=C(SCC(=O)[O-])N1 100720358 573815775 /nfs/dbraw/zinc/81/57/75/573815775.db2.gz SNTRURDFOPAZIK-BYPYZUCNSA-N 0 0 174.225 0.152 10 0 ACAERN CC(C)(C)[C@@H](F)[C@H]([NH3+])C(=O)[O-] 238133647 573815779 /nfs/dbraw/zinc/81/57/79/573815779.db2.gz XQVQNUYOUPKMEQ-WHFBIAKZSA-N 0 0 163.192 0.783 10 0 ACAERN NOC[C@H](CO)c1ccc(F)cc1 257881348 573815891 /nfs/dbraw/zinc/81/58/91/573815891.db2.gz MBJKDYFUBRHXCA-QMMMGPOBSA-N 0 0 185.198 0.792 10 0 ACAERN Cc1cnc(CO)c2c1OCO2 238521923 573815892 /nfs/dbraw/zinc/81/58/92/573815892.db2.gz QXKKTIUUXFHPNB-UHFFFAOYSA-N 0 0 167.164 0.611 10 0 ACAERN COC(=O)C[C@@H](ON)C1CCC1 257879974 573815961 /nfs/dbraw/zinc/81/59/61/573815961.db2.gz LSMRABTZGFOAQA-SSDOTTSWSA-N 0 0 173.212 0.609 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2CCO[C@H]2C1 259571791 573815964 /nfs/dbraw/zinc/81/59/64/573815964.db2.gz JIBGCEXTVVZTBJ-PRJMDXOYSA-N 0 0 170.208 0.975 10 0 ACAERN CC(=O)Nc1ccnc(NC(C)=O)c1 100674749 573816064 /nfs/dbraw/zinc/81/60/64/573816064.db2.gz FCOTVXCFVVOKPN-UHFFFAOYSA-N 0 0 193.206 0.998 10 0 ACAERN c1snnc1CNC1COC1 87194407 573816068 /nfs/dbraw/zinc/81/60/68/573816068.db2.gz QJEXXSQSYWNSEV-UHFFFAOYSA-N 0 0 171.225 0.027 10 0 ACAERN CC(=O)Sc1cccnc1C(N)=O 238133533 573816083 /nfs/dbraw/zinc/81/60/83/573816083.db2.gz UBJRDFXCHCLQQB-UHFFFAOYSA-N 0 0 196.231 0.819 10 0 ACAERN CN(C)C(=S)SCCO 100694265 573816086 /nfs/dbraw/zinc/81/60/86/573816086.db2.gz VXIYIWAJIVBUAY-UHFFFAOYSA-N 0 0 165.283 0.558 10 0 ACAERN C[C@H](O)Cc1ccn(C)n1 84286156 573816088 /nfs/dbraw/zinc/81/60/88/573816088.db2.gz UWHVMQAPJZUCEV-LURJTMIESA-N 0 0 140.186 0.343 10 0 ACAERN Cn1c(=O)[nH]c(Cl)c(N=O)c1=O 238521895 573816097 /nfs/dbraw/zinc/81/60/97/573816097.db2.gz WCENSMOPJDTTSL-UHFFFAOYSA-N 0 0 189.558 0.125 10 0 ACAERN Cc1ccc([C@@H](O)C[NH3+])cc1C(=O)[O-] 258145335 573816126 /nfs/dbraw/zinc/81/61/26/573816126.db2.gz SVCJAZHFLQJDOH-VIFPVBQESA-N 0 0 195.218 0.685 10 0 ACAERN CCC(C(=O)NCCF)=C(N)NO 393591601 573816148 /nfs/dbraw/zinc/81/61/48/573816148.db2.gz SEYPUIUOVITYSH-RXMQYKEDSA-N 0 0 191.206 0.054 10 0 ACAERN CC(=O)OC(C)(C)/C=C/CO 238132370 573816155 /nfs/dbraw/zinc/81/61/55/573816155.db2.gz MAUHVXZRGLSWAL-SNAWJCMRSA-N 0 0 158.197 0.877 10 0 ACAERN CCCCN1CC[C@@H](O)CC1=O 259199423 573816165 /nfs/dbraw/zinc/81/61/65/573816165.db2.gz BXIKWRPLEOQZGU-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN NOC[C@@H](CO)c1ccc(F)cc1 257881346 573816191 /nfs/dbraw/zinc/81/61/91/573816191.db2.gz MBJKDYFUBRHXCA-MRVPVSSYSA-N 0 0 185.198 0.792 10 0 ACAERN OCCC[C@H]1[NH2+]CCCO1 258140814 573816207 /nfs/dbraw/zinc/81/62/07/573816207.db2.gz OPAJGCNAEWMMKO-ZETCQYMHSA-N 0 0 145.202 0.095 10 0 ACAERN NC(=O)COc1cccnc1F 87185473 573818816 /nfs/dbraw/zinc/81/88/16/573818816.db2.gz BOWHQYPAGIFQRA-UHFFFAOYSA-N 0 0 170.143 0.085 10 0 ACAERN CC(=O)CN1C(=O)C[C@@H](C2CC2)N1C 257880452 573816264 /nfs/dbraw/zinc/81/62/64/573816264.db2.gz VKHZMWSIOKWNIE-VIFPVBQESA-N 0 0 196.250 0.433 10 0 ACAERN OC/C=C\[C@@H]1CCCOC1 211952785 573816267 /nfs/dbraw/zinc/81/62/67/573816267.db2.gz ANSZVOGARQLEBX-XKKRXVNHSA-N 0 0 142.198 0.962 10 0 ACAERN C[C@H](CC(=O)[C@@H]1CC[N@H+](C)C1)C(=O)[O-] 259198747 573816273 /nfs/dbraw/zinc/81/62/73/573816273.db2.gz OJKICURSLZIZMA-HTQZYQBOSA-N 0 0 199.250 0.618 10 0 ACAERN Cc1ncc2c(c1N)COC2=O 100674517 573816282 /nfs/dbraw/zinc/81/62/82/573816282.db2.gz VGAKIGKOLVSRIB-UHFFFAOYSA-N 0 0 164.164 0.643 10 0 ACAERN COC(=O)c1cc(N)cc(C)c1N 87185537 573816285 /nfs/dbraw/zinc/81/62/85/573816285.db2.gz IRBVGQFXHKBSQF-UHFFFAOYSA-N 0 0 180.207 0.946 10 0 ACAERN CC(=O)OC1(C(N)=O)CCCCC1 238134396 573816289 /nfs/dbraw/zinc/81/62/89/573816289.db2.gz QTNMTRFTRYLOQX-UHFFFAOYSA-N 0 0 185.223 0.738 10 0 ACAERN C[N@@H+]1CCC[C@H](Cn2cc([O-])cn2)C1 257880634 573816309 /nfs/dbraw/zinc/81/63/09/573816309.db2.gz FICDDYFYTXCMKJ-VIFPVBQESA-N 0 0 195.266 0.931 10 0 ACAERN CCOC(C)(C)C[C@@H]([NH3+])C(=O)[O-] 258961154 573816349 /nfs/dbraw/zinc/81/63/49/573816349.db2.gz BSTXGHYHLIQVKB-ZCFIWIBFSA-N 0 0 175.228 0.604 10 0 ACAERN CC(C)CC1=CC(=O)NCCN1 238131674 573816361 /nfs/dbraw/zinc/81/63/61/573816361.db2.gz BCJIPYTZWNCQRN-UHFFFAOYSA-N 0 0 168.240 0.636 10 0 ACAERN CC(C)[C@@H](SCC[NH3+])C(=O)[O-] 41049134 573816376 /nfs/dbraw/zinc/81/63/76/573816376.db2.gz ARHAFANPZMEOSL-ZCFIWIBFSA-N 0 0 177.269 0.788 10 0 ACAERN CC(=O)OC/C=C1/CC[C@@H]1O 238134126 573816378 /nfs/dbraw/zinc/81/63/78/573816378.db2.gz NEZMPKJCEIXPLA-NZGHECTNSA-N 0 0 156.181 0.631 10 0 ACAERN COc1nc(CCO)nc(OC)c1C 257880213 573816381 /nfs/dbraw/zinc/81/63/81/573816381.db2.gz RYBIMPMWKNYADV-UHFFFAOYSA-N 0 0 198.222 0.337 10 0 ACAERN CC(C)(Cl)[C@H](O)CO 238134155 573816394 /nfs/dbraw/zinc/81/63/94/573816394.db2.gz COXIJTHWUHFRLK-SCSAIBSYSA-N 0 0 138.594 0.357 10 0 ACAERN Oc1cccc2c1[C@@H](O)C2 258435301 573816424 /nfs/dbraw/zinc/81/64/24/573816424.db2.gz DHZKEQDRQORFTB-ZETCQYMHSA-N 0 0 136.150 0.982 10 0 ACAERN CC(C)CC1=NC(=O)CNC1=O 238132504 573816444 /nfs/dbraw/zinc/81/64/44/573816444.db2.gz DMYAWOQGPVKSFW-UHFFFAOYSA-N 0 0 168.196 0.130 10 0 ACAERN Nc1ccc(F)c(C(=O)OCCO)c1 41048111 573816485 /nfs/dbraw/zinc/81/64/85/573816485.db2.gz LNVXRCVNFWVRJZ-UHFFFAOYSA-N 0 0 199.181 0.557 10 0 ACAERN O=C1CO[C@@H](C[C@H]2CCCCO2)CN1 258140304 573816490 /nfs/dbraw/zinc/81/64/90/573816490.db2.gz DBRUYKCMYSAJDC-BDAKNGLRSA-N 0 0 199.250 0.461 10 0 ACAERN Cc1ncc(N)cc1C(=O)OCCO 41047963 573816495 /nfs/dbraw/zinc/81/64/95/573816495.db2.gz VRDIYBIXBLEHSU-UHFFFAOYSA-N 0 0 196.206 0.121 10 0 ACAERN Cc1nc(CNC2COC2)c[nH]1 87194971 573816505 /nfs/dbraw/zinc/81/65/05/573816505.db2.gz XACNXFLNQOKWII-UHFFFAOYSA-N 0 0 167.212 0.207 10 0 ACAERN O=c1c2c([n-]n1[C@@H]1CC[NH2+]C1)CCC2 257881467 573816558 /nfs/dbraw/zinc/81/65/58/573816558.db2.gz VLCAFLWBHLUHQK-SSDOTTSWSA-N 0 0 193.250 0.612 10 0 ACAERN COCC[C@H](O)c1cnn(C)c1 43462151 573816572 /nfs/dbraw/zinc/81/65/72/573816572.db2.gz JULJNZFSUANGSN-QMMMGPOBSA-N 0 0 170.212 0.490 10 0 ACAERN CC(=O)Sc1nc2cncnc2[nH]1 238133795 573816614 /nfs/dbraw/zinc/81/66/14/573816614.db2.gz SIZDMWJIGWGPLQ-UHFFFAOYSA-N 0 0 194.219 0.992 10 0 ACAERN COC(=O)c1[nH]nc(N)c1C1CC1 257879965 573817358 /nfs/dbraw/zinc/81/73/58/573817358.db2.gz LSCFHBKPLVMMQC-UHFFFAOYSA-N 0 0 181.195 0.656 10 0 ACAERN Nc1ncc(-c2ccncc2)c(=O)[nH]1 258434963 573816636 /nfs/dbraw/zinc/81/66/36/573816636.db2.gz DTVUXDZTMGLVPB-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN COC(=O)[C@@H]1[C@@H](OC)[C@@H]1C(F)(F)F 259622240 573816678 /nfs/dbraw/zinc/81/66/78/573816678.db2.gz NPHXCBTTXKGOKD-VPENINKCSA-N 0 0 198.140 0.983 10 0 ACAERN Cn1cc(Cl)c(N)cc1=O 258433816 573816699 /nfs/dbraw/zinc/81/66/99/573816699.db2.gz DGDFDQOMSAONLZ-UHFFFAOYSA-N 0 0 158.588 0.621 10 0 ACAERN C[C@@H](NC1COC1)c1nccn1C 87194725 573816703 /nfs/dbraw/zinc/81/67/03/573816703.db2.gz IHJOEXIQCRXBBO-SSDOTTSWSA-N 0 0 181.239 0.470 10 0 ACAERN CC(=O)C(=O)N(C)C(C)(C)C 258963036 573816722 /nfs/dbraw/zinc/81/67/22/573816722.db2.gz OGYMRIJGXIYHJV-UHFFFAOYSA-N 0 0 157.213 0.832 10 0 ACAERN CC(=O)c1cc(C)n(NC(N)=O)c1C 238131821 573816745 /nfs/dbraw/zinc/81/67/45/573816745.db2.gz RJSPNXDFZJJWPG-UHFFFAOYSA-N 0 0 195.222 0.930 10 0 ACAERN CC(C)CC(=O)[C@@H]1CNC(=O)C1 238124649 573816752 /nfs/dbraw/zinc/81/67/52/573816752.db2.gz YZSHCJRKDSMMTC-ZETCQYMHSA-N 0 0 169.224 0.738 10 0 ACAERN Cc1ccc(N)cc1C(=O)OCCO 41048022 573816782 /nfs/dbraw/zinc/81/67/82/573816782.db2.gz MLXXGGLGVFCXPS-UHFFFAOYSA-N 0 0 195.218 0.726 10 0 ACAERN CC(C)n1c(=O)cc(N)[nH]c1=S 257881133 573816818 /nfs/dbraw/zinc/81/68/18/573816818.db2.gz LZERYRLXLXXAKE-UHFFFAOYSA-N 0 0 185.252 0.695 10 0 ACAERN Nc1nccc(C(=O)N2CCCC2)n1 257880242 573816835 /nfs/dbraw/zinc/81/68/35/573816835.db2.gz GZSPZJVQVXJDLF-UHFFFAOYSA-N 0 0 192.222 0.295 10 0 ACAERN O=c1c2c([n-]n1[C@H]1CC[NH2+]C1)CCC2 257881469 573816839 /nfs/dbraw/zinc/81/68/39/573816839.db2.gz VLCAFLWBHLUHQK-ZETCQYMHSA-N 0 0 193.250 0.612 10 0 ACAERN CC(=O)N[C@]12C=CC=C[C@H]1OC(=O)C2 238134570 573816882 /nfs/dbraw/zinc/81/68/82/573816882.db2.gz LUVKGTPBRQRFEJ-SCZZXKLOSA-N 0 0 193.202 0.303 10 0 ACAERN Cc1nc(CNC2COC2)oc1C 87195330 573816911 /nfs/dbraw/zinc/81/69/11/573816911.db2.gz LOBMEPUTSHMRLZ-UHFFFAOYSA-N 0 0 182.223 0.780 10 0 ACAERN Cn1ccnc1[C@H]1CC[C@H](O)O1 238522288 573816957 /nfs/dbraw/zinc/81/69/57/573816957.db2.gz RBCYVTPUQJIBKV-RNFRBKRXSA-N 0 0 168.196 0.590 10 0 ACAERN O=C1NCC[C@]12CCSC2 258433842 573816966 /nfs/dbraw/zinc/81/69/66/573816966.db2.gz DHAGJSCGGDEZLY-SSDOTTSWSA-N 0 0 157.238 0.630 10 0 ACAERN Cc1nc(C)c(CCO)o1 84283795 573817012 /nfs/dbraw/zinc/81/70/12/573817012.db2.gz YFQDXRMSMADYFQ-UHFFFAOYSA-N 0 0 141.170 0.826 10 0 ACAERN Cn1c(=O)[nH]c(=S)[nH]c1=S 238521777 573817032 /nfs/dbraw/zinc/81/70/32/573817032.db2.gz AMTAPOBOANVVNL-UHFFFAOYSA-N 0 0 175.238 0.500 10 0 ACAERN CC(C)(C)c1onc(N)c1C(N)=O 238134204 573817036 /nfs/dbraw/zinc/81/70/36/573817036.db2.gz VOSFXJKECPDHON-UHFFFAOYSA-N 0 0 183.211 0.653 10 0 ACAERN CC(C)(Cl)[C@@H]([NH3+])C(=O)[O-] 238132944 573817060 /nfs/dbraw/zinc/81/70/60/573817060.db2.gz JRKIVMWXZAAPSR-VKHMYHEASA-N 0 0 151.593 0.416 10 0 ACAERN OCC(CO)Nc1ccc(F)cc1 258961177 573817076 /nfs/dbraw/zinc/81/70/76/573817076.db2.gz MNYQYOISMYUCCL-UHFFFAOYSA-N 0 0 185.198 0.591 10 0 ACAERN Cc1nnc2n1[C@H](O)CCC2 258147653 573818824 /nfs/dbraw/zinc/81/88/24/573818824.db2.gz HPUZBMIWZQVSGU-SSDOTTSWSA-N 0 0 153.185 0.414 10 0 ACAERN CCOCCC(=O)N1CC(C)(F)C1 393564196 573817101 /nfs/dbraw/zinc/81/71/01/573817101.db2.gz GGMRCHSMUTWGGU-UHFFFAOYSA-N 0 0 189.230 0.983 10 0 ACAERN CC[C@H](C)OC(=O)CO 100684241 573817108 /nfs/dbraw/zinc/81/71/08/573817108.db2.gz BIGVSMRJOBZZNM-YFKPBYRVSA-N 0 0 132.159 0.320 10 0 ACAERN Cc1nc(C)n(CCCC(N)=S)n1 41062799 573817180 /nfs/dbraw/zinc/81/71/80/573817180.db2.gz LXTTYNNJMMEXRP-UHFFFAOYSA-N 0 0 198.295 0.961 10 0 ACAERN CC(C)S(=O)(=O)c1ncco1 257881127 573817211 /nfs/dbraw/zinc/81/72/11/573817211.db2.gz KBYNSBCNRZHPRM-UHFFFAOYSA-N 0 0 175.209 0.857 10 0 ACAERN Nc1cnc2c(O)cccn12 258433866 573817224 /nfs/dbraw/zinc/81/72/24/573817224.db2.gz DHQQFEUZRVBLJS-UHFFFAOYSA-N 0 0 149.153 0.622 10 0 ACAERN CC(C)(C)C(=O)NC(=O)NO 238124549 573817231 /nfs/dbraw/zinc/81/72/31/573817231.db2.gz NEGZFSOEVJJXJT-UHFFFAOYSA-N 0 0 160.173 0.248 10 0 ACAERN CC(C)C[C@H]1CO[C@H](C(=O)[O-])C[NH2+]1 257879979 573817253 /nfs/dbraw/zinc/81/72/53/573817253.db2.gz LSQUDNQVPSEXTA-YUMQZZPRSA-N 0 0 187.239 0.474 10 0 ACAERN C[C@@]1(c2ccc(N)cc2)CNC(=O)N1 257880178 573817268 /nfs/dbraw/zinc/81/72/68/573817268.db2.gz VHARTHDFNVRIHG-JTQLQIEISA-N 0 0 191.234 0.797 10 0 ACAERN CC(C)(C)C(=O)[C@H]1OCC[C@@H]1O 238132947 573817285 /nfs/dbraw/zinc/81/72/85/573817285.db2.gz CTUIPNXFJLZBDY-BQBZGAKWSA-N 0 0 172.224 0.751 10 0 ACAERN C[C@H]1CC[C@@H](Cn2cnc(CO)c2)O1 235653814 573817321 /nfs/dbraw/zinc/81/73/21/573817321.db2.gz MVLVAORRPJSFOA-WPRPVWTQSA-N 0 0 196.250 0.943 10 0 ACAERN CCn1nc(C)c(Cl)c1CNN 84278249 573817427 /nfs/dbraw/zinc/81/74/27/573817427.db2.gz WMLQRCJGORLBLT-UHFFFAOYSA-N 0 0 188.662 0.828 10 0 ACAERN NNCc1ccc2[nH]cnc2c1 259201582 573817450 /nfs/dbraw/zinc/81/74/50/573817450.db2.gz GDEYIIGADMRGCM-UHFFFAOYSA-N 0 0 162.196 0.526 10 0 ACAERN Cc1nn(C)c2ccc(N)cc2c1=O 238530528 573817474 /nfs/dbraw/zinc/81/74/74/573817474.db2.gz WIJDXPQFAONGDZ-UHFFFAOYSA-N 0 0 189.218 0.824 10 0 ACAERN CCn1cc([C@@H](O)CCOC)cn1 43468684 573817477 /nfs/dbraw/zinc/81/74/77/573817477.db2.gz IPAKHONBNIGCJR-VIFPVBQESA-N 0 0 184.239 0.973 10 0 ACAERN CC(C)(C)N1C[C@@](C)(CO)OC1=O 258148375 573817481 /nfs/dbraw/zinc/81/74/81/573817481.db2.gz XVEWQYZJEUCRMQ-VIFPVBQESA-N 0 0 187.239 0.988 10 0 ACAERN Cc1ccc(O)c(C(=O)CO)c1 238522563 573817492 /nfs/dbraw/zinc/81/74/92/573817492.db2.gz BDSLCWJXGRKDSP-UHFFFAOYSA-N 0 0 166.176 0.876 10 0 ACAERN NOC[C@H]1Cc2c(O)cccc2O1 258147057 573817526 /nfs/dbraw/zinc/81/75/26/573817526.db2.gz LEBUUUVNBNRUDZ-ZCFIWIBFSA-N 0 0 181.191 0.586 10 0 ACAERN CCOC(=O)[C@@H](O)[C@@H](CO)C(C)C 393592670 573821712 /nfs/dbraw/zinc/82/17/12/573821712.db2.gz XJCOHSRAHGCIPU-YUMQZZPRSA-N 0 0 190.239 0.175 10 0 ACAERN C[NH2+][C@@H](C)C1(C(=O)[O-])CCC1 259201518 573817534 /nfs/dbraw/zinc/81/75/34/573817534.db2.gz KZQSCBWUNBWZBW-LURJTMIESA-N 0 0 157.213 0.849 10 0 ACAERN Cc1nnc2n1CCC(=O)CC2 238522446 573817633 /nfs/dbraw/zinc/81/76/33/573817633.db2.gz BVJYRMKODUTUCC-UHFFFAOYSA-N 0 0 165.196 0.492 10 0 ACAERN CN1CCC[C@H]1c1cc(CO)n(C)n1 259200596 573817644 /nfs/dbraw/zinc/81/76/44/573817644.db2.gz KSLBEMPHZNKSRF-JTQLQIEISA-N 0 0 195.266 0.679 10 0 ACAERN Cc1cc(C(N)=O)c(Cl)nn1 238522870 573817651 /nfs/dbraw/zinc/81/76/51/573817651.db2.gz HVIAHCORQKLKTG-UHFFFAOYSA-N 0 0 171.587 0.537 10 0 ACAERN Nc1ccccc1CNC1COC1 87194985 573817679 /nfs/dbraw/zinc/81/76/79/573817679.db2.gz ACIKGTZXGGDYEO-UHFFFAOYSA-N 0 0 178.235 0.757 10 0 ACAERN CCn1cc([C@H](O)CCOC)cn1 43468682 573817682 /nfs/dbraw/zinc/81/76/82/573817682.db2.gz IPAKHONBNIGCJR-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN CCn1cc([C@@H](O)COC)cn1 43468708 573817696 /nfs/dbraw/zinc/81/76/96/573817696.db2.gz PDTMJVMXBKGYMB-QMMMGPOBSA-N 0 0 170.212 0.583 10 0 ACAERN COc1nncc(C2CC2)c1N 257883613 573817702 /nfs/dbraw/zinc/81/77/02/573817702.db2.gz FQPSIAZHSWBWTM-UHFFFAOYSA-N 0 0 165.196 0.945 10 0 ACAERN C[C@@]1(c2ccccn2)NCCO1 258435537 573817723 /nfs/dbraw/zinc/81/77/23/573817723.db2.gz JPWLDLSRBSOSIM-SECBINFHSA-N 0 0 164.208 0.874 10 0 ACAERN C[NH2+][C@H](C)C1(C(=O)[O-])CCC1 259201521 573817739 /nfs/dbraw/zinc/81/77/39/573817739.db2.gz KZQSCBWUNBWZBW-ZCFIWIBFSA-N 0 0 157.213 0.849 10 0 ACAERN CCn1cc([C@H](O)COC)cn1 43468706 573817745 /nfs/dbraw/zinc/81/77/45/573817745.db2.gz PDTMJVMXBKGYMB-MRVPVSSYSA-N 0 0 170.212 0.583 10 0 ACAERN Nc1cncc2ccnn12 84302512 573817764 /nfs/dbraw/zinc/81/77/64/573817764.db2.gz VASRXSRZCDEHKK-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN C[C@H]1C[C@@H](O)C=CCC(=O)CC(=O)O1 308446719 573817800 /nfs/dbraw/zinc/81/78/00/573817800.db2.gz MVKKKYNXENCTKJ-YUMQZZPRSA-N 0 0 198.218 0.588 10 0 ACAERN CC(C)C[C@@H]1CNC(=O)NC1=O 87188485 573817805 /nfs/dbraw/zinc/81/78/05/573817805.db2.gz NTFOPXTULOYDAO-ZCFIWIBFSA-N 0 0 170.212 0.488 10 0 ACAERN c1ncc(CNC2COC2)o1 87194656 573817829 /nfs/dbraw/zinc/81/78/29/573817829.db2.gz OQNQESZUHATCIK-UHFFFAOYSA-N 0 0 154.169 0.163 10 0 ACAERN Cc1ccc(CNCNN)o1 259201499 573817842 /nfs/dbraw/zinc/81/78/42/573817842.db2.gz WPQKSJDYFXGEKZ-UHFFFAOYSA-N 0 0 155.201 0.098 10 0 ACAERN O=C([O-])C(F)(F)[C@]1(F)CC[NH2+]C1 257883319 573817869 /nfs/dbraw/zinc/81/78/69/573817869.db2.gz MJRAGCPBMYMQEI-YFKPBYRVSA-N 0 0 183.129 0.408 10 0 ACAERN CC(C)(C)C1=CC=N[C@@H](N)N1 238139415 573817895 /nfs/dbraw/zinc/81/78/95/573817895.db2.gz SPCYZOPLQLKAJR-SSDOTTSWSA-N 0 0 153.229 0.833 10 0 ACAERN CC(C)(C)C1=CC(=O)N[C@H]1O 238137063 573817908 /nfs/dbraw/zinc/81/79/08/573817908.db2.gz CXWRBTSKDCGXSA-ZETCQYMHSA-N 0 0 155.197 0.407 10 0 ACAERN CON(CCO)CC1(O)CCCC1 308447023 573817916 /nfs/dbraw/zinc/81/79/16/573817916.db2.gz BTUBLYJSLBZPQO-UHFFFAOYSA-N 0 0 189.255 0.147 10 0 ACAERN CCC[C@@H](C)[C@@H](NN)c1ncn(C)n1 714752864 573817939 /nfs/dbraw/zinc/81/79/39/573817939.db2.gz HJVKFAISTYOFRG-HTQZYQBOSA-N 0 0 197.286 0.756 10 0 ACAERN CC[C@@H](C[NH3+])c1n[n-]c(=S)o1 259200328 573817951 /nfs/dbraw/zinc/81/79/51/573817951.db2.gz NCQKQQUBMNFLHR-BYPYZUCNSA-N 0 0 173.241 0.811 10 0 ACAERN CCn1cc(C(=O)COC)cn1 43468244 573817961 /nfs/dbraw/zinc/81/79/61/573817961.db2.gz XCZXSYBGKYYTRJ-UHFFFAOYSA-N 0 0 168.196 0.732 10 0 ACAERN CC[C@H]1C(=O)N=C2N=CC=CN2C1=O 100771005 573817963 /nfs/dbraw/zinc/81/79/63/573817963.db2.gz XXKLYZMOZIBYNJ-LURJTMIESA-N 0 0 191.190 0.336 10 0 ACAERN CC(=O)c1ccc(=O)n2c1CCC2 238138768 573817978 /nfs/dbraw/zinc/81/79/78/573817978.db2.gz JSKHFASCAUEYSF-UHFFFAOYSA-N 0 0 177.203 0.997 10 0 ACAERN O=C1NC(=O)[C@H](c2ccoc2)N1 109005139 573818471 /nfs/dbraw/zinc/81/84/71/573818471.db2.gz BPLRBENVEUXSAX-YFKPBYRVSA-N 0 0 166.136 0.160 10 0 ACAERN C[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-] 84307902 573818472 /nfs/dbraw/zinc/81/84/72/573818472.db2.gz HLIWKADODHGYBE-NKWVEPMBSA-N 0 0 157.213 0.707 10 0 ACAERN C[C@]1(C[C@H]2CCCO2)CNC(=O)CO1 258435718 573818049 /nfs/dbraw/zinc/81/80/49/573818049.db2.gz OYGBMITVOVIUHF-SCZZXKLOSA-N 0 0 199.250 0.461 10 0 ACAERN COC1CN(C(=O)CCC(F)F)C1 308447002 573818065 /nfs/dbraw/zinc/81/80/65/573818065.db2.gz BTEMHKNSVSRHSL-UHFFFAOYSA-N 0 0 193.193 0.889 10 0 ACAERN Cn1cnc(=O)c2cc(N)ccc21 238524345 573818071 /nfs/dbraw/zinc/81/80/71/573818071.db2.gz BYYNZBCCGIBOES-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN CC(C)(C(N)=O)N(N)c1ccccc1 238136764 573818081 /nfs/dbraw/zinc/81/80/81/573818081.db2.gz YAQZBFWTUGOXNX-UHFFFAOYSA-N 0 0 193.250 0.631 10 0 ACAERN COc1cnncc1N 84303182 573818099 /nfs/dbraw/zinc/81/80/99/573818099.db2.gz WVUJDHZWEVKNEZ-UHFFFAOYSA-N 0 0 125.131 0.067 10 0 ACAERN CNc1nnc(SC)o1 259200342 573818135 /nfs/dbraw/zinc/81/81/35/573818135.db2.gz NDDYUTSPBUJFCT-UHFFFAOYSA-N 0 0 145.187 0.833 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCC[C@H]1O 308447091 573818160 /nfs/dbraw/zinc/81/81/60/573818160.db2.gz PIKXTFWQYJNSHJ-FEDQFDDPSA-N 0 0 199.250 0.424 10 0 ACAERN C[C@@]1(C[C@@H]2CCCO2)CNC(=O)CO1 258435720 573818166 /nfs/dbraw/zinc/81/81/66/573818166.db2.gz OYGBMITVOVIUHF-WCBMZHEXSA-N 0 0 199.250 0.461 10 0 ACAERN N#CNC[C@H]1CCC[C@@H]1CO 84315986 573818287 /nfs/dbraw/zinc/81/82/87/573818287.db2.gz NTQSHIALZPJHBC-HTQZYQBOSA-N 0 0 154.213 0.466 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@]1(F)CC[NH2+]C1 258435409 573818300 /nfs/dbraw/zinc/81/83/00/573818300.db2.gz DMUXDGNTPACROO-CAHLUQPWSA-N 0 0 161.176 0.409 10 0 ACAERN CN1CCC[C@@H]1c1cc(CO)n(C)n1 259200613 573818344 /nfs/dbraw/zinc/81/83/44/573818344.db2.gz KSLBEMPHZNKSRF-SNVBAGLBSA-N 0 0 195.266 0.679 10 0 ACAERN c1nc(CNC2COC2)cs1 87194408 573818383 /nfs/dbraw/zinc/81/83/83/573818383.db2.gz JYHCBGSQONKRHI-UHFFFAOYSA-N 0 0 170.237 0.632 10 0 ACAERN CCC[C@H](C)[C@@H](NN)c1ncn(C)n1 714752865 573818392 /nfs/dbraw/zinc/81/83/92/573818392.db2.gz HJVKFAISTYOFRG-JGVFFNPUSA-N 0 0 197.286 0.756 10 0 ACAERN COC(=O)C[C@H]1CC(=O)N2CCC[C@H]12 259622527 573818406 /nfs/dbraw/zinc/81/84/06/573818406.db2.gz HXDZUIQCRWAQOO-HTQZYQBOSA-N 0 0 197.234 0.560 10 0 ACAERN CC[C@@H]1C(=O)N=C2N=CC=CN2C1=O 100771004 573818407 /nfs/dbraw/zinc/81/84/07/573818407.db2.gz XXKLYZMOZIBYNJ-ZCFIWIBFSA-N 0 0 191.190 0.336 10 0 ACAERN C/C(=C/C[NH2+][C@H]1CCCOC1)C(=O)[O-] 308447100 573818418 /nfs/dbraw/zinc/81/84/18/573818418.db2.gz PJWFPAGKCCMIDD-OTOXVQDCSA-N 0 0 199.250 0.786 10 0 ACAERN C[C@H](NC1COC1)c1nccn1C 87194724 573818426 /nfs/dbraw/zinc/81/84/26/573818426.db2.gz IHJOEXIQCRXBBO-ZETCQYMHSA-N 0 0 181.239 0.470 10 0 ACAERN CC(=O)NC[C@@H]1CCC[C@H]1CO 84313518 573818485 /nfs/dbraw/zinc/81/84/85/573818485.db2.gz DDRJCVDGACKFAV-IUCAKERBSA-N 0 0 171.240 0.531 10 0 ACAERN C[C@H](C(=O)[O-])[C@@]1(F)CC[NH2+]C1 258435412 573818433 /nfs/dbraw/zinc/81/84/33/573818433.db2.gz DMUXDGNTPACROO-IYSWYEEDSA-N 0 0 161.176 0.409 10 0 ACAERN OC/C=C\C[C@@H]1CCOC1 258146535 573818436 /nfs/dbraw/zinc/81/84/36/573818436.db2.gz KBQRDCKGUMTARD-SLYZXXNYSA-N 0 0 142.198 0.962 10 0 ACAERN Nc1cnc2cc(CCO)ccc2n1 258147974 573818488 /nfs/dbraw/zinc/81/84/88/573818488.db2.gz TWTLWBQCTOTJPI-UHFFFAOYSA-N 0 0 189.218 0.747 10 0 ACAERN CCOc1cnn(C[C@H](C)O)c1 257883664 573818554 /nfs/dbraw/zinc/81/85/54/573818554.db2.gz FTHVJSKARVLPRO-ZETCQYMHSA-N 0 0 170.212 0.663 10 0 ACAERN CC(C)(C)OC(=O)[C@H](N)CCCO 79378463 573818557 /nfs/dbraw/zinc/81/85/57/573818557.db2.gz SSHBUDSYQRUWOB-SSDOTTSWSA-N 0 0 189.255 0.428 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]C[C@H](O)C1CC1 308447103 573818564 /nfs/dbraw/zinc/81/85/64/573818564.db2.gz PKCNIJVCADKWAW-WYDVEAGSSA-N 0 0 199.250 0.378 10 0 ACAERN Cc1nc[nH]c1CNC1COC1 87194962 573818606 /nfs/dbraw/zinc/81/86/06/573818606.db2.gz VXUHLSRDRFIKTK-UHFFFAOYSA-N 0 0 167.212 0.207 10 0 ACAERN COC(=O)C[C@H]1CC(=O)N2CCC[C@@H]12 259622556 573818617 /nfs/dbraw/zinc/81/86/17/573818617.db2.gz HXDZUIQCRWAQOO-SFYZADRCSA-N 0 0 197.234 0.560 10 0 ACAERN Cc1nc(N)n2nc(C)c(C)c2n1 238523855 573818630 /nfs/dbraw/zinc/81/86/30/573818630.db2.gz OVKLNPBSMVPHPW-UHFFFAOYSA-N 0 0 177.211 0.632 10 0 ACAERN C[C@@]1(C[C@H]2CCCO2)CNC(=O)CO1 258435717 573818633 /nfs/dbraw/zinc/81/86/33/573818633.db2.gz OYGBMITVOVIUHF-PSASIEDQSA-N 0 0 199.250 0.461 10 0 ACAERN Cc1cccc(C[C@](C)([NH3+])C(=O)[O-])n1 238523627 573818636 /nfs/dbraw/zinc/81/86/36/573818636.db2.gz RDDHMKXWNADJCV-JTQLQIEISA-N 0 0 194.234 0.735 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H](F)c1cccc(O)c1 257883574 573818663 /nfs/dbraw/zinc/81/86/63/573818663.db2.gz SJYWPLFHTCJUAR-YUMQZZPRSA-N 0 0 199.181 0.815 10 0 ACAERN O=c1[nH]c2ccc(NCO)cc2[nH]1 258963466 573818664 /nfs/dbraw/zinc/81/86/64/573818664.db2.gz TXDVXYOONHWWIX-UHFFFAOYSA-N 0 0 179.179 0.218 10 0 ACAERN CN(C)Cc1snnc1N 257883198 573818678 /nfs/dbraw/zinc/81/86/78/573818678.db2.gz HRGSYKLTPSZMBF-UHFFFAOYSA-N 0 0 158.230 0.182 10 0 ACAERN C[N@@H+]1CCCC[C@@H]1Cc1nc(=O)o[n-]1 258146543 573818699 /nfs/dbraw/zinc/81/86/99/573818699.db2.gz VSXDQNMHJGVWIR-SSDOTTSWSA-N 0 0 197.238 0.802 10 0 ACAERN C[C@]12CC[C@@H](O)[C@@H]1CC2=O 238523178 573818706 /nfs/dbraw/zinc/81/87/06/573818706.db2.gz JKBZVIBIMAOODP-BBVRLYRLSA-N 0 0 140.182 0.736 10 0 ACAERN Cn1ccnc1-c1nccn1CCO 238523844 573818714 /nfs/dbraw/zinc/81/87/14/573818714.db2.gz MJEXWYNTOGTHEC-UHFFFAOYSA-N 0 0 192.222 0.276 10 0 ACAERN C[C@@]1(C[C@@H]2CCOC2)CNC(=O)CO1 258435512 573818720 /nfs/dbraw/zinc/81/87/20/573818720.db2.gz OVOTZRZOXSUZBH-WCBMZHEXSA-N 0 0 199.250 0.318 10 0 ACAERN NC(=O)NC[C@@H]1CCC[C@H]1CO 84314775 573818749 /nfs/dbraw/zinc/81/87/49/573818749.db2.gz GADODAIPHIHGJN-BQBZGAKWSA-N 0 0 172.228 0.063 10 0 ACAERN CC(C)(C)C1=C[C@H](O)NC1=O 238138621 573819673 /nfs/dbraw/zinc/81/96/73/573819673.db2.gz VSAFJQGCNSRUPC-LURJTMIESA-N 0 0 155.197 0.407 10 0 ACAERN OC[C@@]1(O)CCc2cccc(O)c2C1 257885386 573819684 /nfs/dbraw/zinc/81/96/84/573819684.db2.gz WFBWUOQVGSEBFZ-LLVKDONJSA-N 0 0 194.230 0.604 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc(O)cc1C=O 258147926 573819749 /nfs/dbraw/zinc/81/97/49/573819749.db2.gz TWJDGOGXNZRNQA-QMMMGPOBSA-N 0 0 195.174 0.289 10 0 ACAERN CC(=O)c1cc(N)c(C)[nH]c1=O 238135957 573819778 /nfs/dbraw/zinc/81/97/78/573819778.db2.gz UBIFMZTXDHQOAY-UHFFFAOYSA-N 0 0 166.180 0.468 10 0 ACAERN O=C(NC1COC1)c1ccnc(F)c1 87195139 573819832 /nfs/dbraw/zinc/81/98/32/573819832.db2.gz XLSLWXVZDBIMNI-UHFFFAOYSA-N 0 0 196.181 0.349 10 0 ACAERN CC[NH2+]Cc1snnc1C(=O)[O-] 257883113 573819834 /nfs/dbraw/zinc/81/98/34/573819834.db2.gz HOFAYXISMARYNG-UHFFFAOYSA-N 0 0 187.224 0.346 10 0 ACAERN CC(=O)OC1C[C@H](O)CC[C@@H](O)C1 238137224 573819850 /nfs/dbraw/zinc/81/98/50/573819850.db2.gz CZOVBYCMIHCYKR-HTQZYQBOSA-N 0 0 188.223 0.214 10 0 ACAERN COc1cc(CCO)c(OC)cc1O 258147817 573819852 /nfs/dbraw/zinc/81/98/52/573819852.db2.gz TVAXWLVYZMQGGV-UHFFFAOYSA-N 0 0 198.218 0.944 10 0 ACAERN OC[C@@H]1CCC[C@H]1Cn1cnnc1 84315637 573819926 /nfs/dbraw/zinc/81/99/26/573819926.db2.gz DUASCFFBOCAZBO-IUCAKERBSA-N 0 0 181.239 0.687 10 0 ACAERN CCC[C@@H](C)COC[C@H]([NH3+])C(=O)[O-] 233274950 573819977 /nfs/dbraw/zinc/81/99/77/573819977.db2.gz OVDJABNUAWQDQZ-SFYZADRCSA-N 0 0 189.255 0.851 10 0 ACAERN Cc1cccc(C[C@@](C)([NH3+])C(=O)[O-])n1 238523006 573819989 /nfs/dbraw/zinc/81/99/89/573819989.db2.gz RDDHMKXWNADJCV-SNVBAGLBSA-N 0 0 194.234 0.735 10 0 ACAERN COc1c([C@@H]2C[C@@H]2CO)c(C)nn1C 122774264 573819997 /nfs/dbraw/zinc/81/99/97/573819997.db2.gz ANDJYHHCNIHJES-HTQZYQBOSA-N 0 0 196.250 0.833 10 0 ACAERN COC(=O)N1Cc2[nH]oc(=O)c2[C@H]1C 107238317 573820012 /nfs/dbraw/zinc/82/00/12/573820012.db2.gz XERHZSSHLNUPFZ-SCSAIBSYSA-N 0 0 198.178 0.611 10 0 ACAERN CC(C)(C)C1=NN[C@H](N)N=N1 238139049 573820017 /nfs/dbraw/zinc/82/00/17/573820017.db2.gz GNDWZPKUKYEIKL-YFKPBYRVSA-N 0 0 155.205 0.644 10 0 ACAERN C[C@H](C(=O)[O-])[C@]1(F)CC[NH2+]C1 258435413 573820027 /nfs/dbraw/zinc/82/00/27/573820027.db2.gz DMUXDGNTPACROO-VDTYLAMSSA-N 0 0 161.176 0.409 10 0 ACAERN CC(C)CN(C)c1ncnc(N)n1 238136127 573820102 /nfs/dbraw/zinc/82/01/02/573820102.db2.gz KCKOMUUAVLJFCV-UHFFFAOYSA-N 0 0 181.243 0.546 10 0 ACAERN CC[C@H](COC)NCc1nnco1 308446932 573820130 /nfs/dbraw/zinc/82/01/30/573820130.db2.gz BPPBXBHKWWMONI-SSDOTTSWSA-N 0 0 185.227 0.584 10 0 ACAERN OCCN1CC[C@@H](n2ccnc2)O1 222707435 573820175 /nfs/dbraw/zinc/82/01/75/573820175.db2.gz BOQSDSFVAFJWJO-QMMMGPOBSA-N 0 0 183.211 0.011 10 0 ACAERN CC(C)(C)N1C[C@](C)(CO)OC1=O 258148373 573820202 /nfs/dbraw/zinc/82/02/02/573820202.db2.gz XVEWQYZJEUCRMQ-SECBINFHSA-N 0 0 187.239 0.988 10 0 ACAERN C[C@H](NC1COC1)c1cnccn1 87194468 573820205 /nfs/dbraw/zinc/82/02/05/573820205.db2.gz ODVGCFVRIHAODL-ZETCQYMHSA-N 0 0 179.223 0.526 10 0 ACAERN CONC(=O)NCC[C@@H]1CCOC1 308447235 573820258 /nfs/dbraw/zinc/82/02/58/573820258.db2.gz BVPXVZITORQYKZ-SSDOTTSWSA-N 0 0 188.227 0.274 10 0 ACAERN C[C@@H]1C[C@@H](O)C=CCC(=O)CC(=O)O1 308446716 573820266 /nfs/dbraw/zinc/82/02/66/573820266.db2.gz MVKKKYNXENCTKJ-SFYZADRCSA-N 0 0 198.218 0.588 10 0 ACAERN C[C@]1(C[C@@H]2CCOC2)CNC(=O)CO1 258435513 573820268 /nfs/dbraw/zinc/82/02/68/573820268.db2.gz OVOTZRZOXSUZBH-WPRPVWTQSA-N 0 0 199.250 0.318 10 0 ACAERN CC(C)(C)C1=NN[C@@H](N)N=N1 238139021 573820604 /nfs/dbraw/zinc/82/06/04/573820604.db2.gz GNDWZPKUKYEIKL-RXMQYKEDSA-N 0 0 155.205 0.644 10 0 ACAERN Brc1cncc2cnnn12 84302333 573820288 /nfs/dbraw/zinc/82/02/88/573820288.db2.gz ULUBPAWLHKORRR-UHFFFAOYSA-N 0 0 199.011 0.887 10 0 ACAERN CC(=O)c1cc(O)c(=O)ccc1N 238136658 573820301 /nfs/dbraw/zinc/82/03/01/573820301.db2.gz NGGKRFQULWVGNL-UHFFFAOYSA-N 0 0 179.175 0.537 10 0 ACAERN Cc1[nH]c(=S)ncc1CCO 258148250 573820302 /nfs/dbraw/zinc/82/03/02/573820302.db2.gz XTJTZQZJCPTIHF-UHFFFAOYSA-N 0 0 170.237 0.609 10 0 ACAERN CC(=O)Cc1ccc(C(N)N)cc1 238137238 573820319 /nfs/dbraw/zinc/82/03/19/573820319.db2.gz WPEZJJXWKZUFMC-UHFFFAOYSA-N 0 0 178.235 0.734 10 0 ACAERN FC(F)CNC1COC1 87195528 573820342 /nfs/dbraw/zinc/82/03/42/573820342.db2.gz GHOXKOMASYYRQC-UHFFFAOYSA-N 0 0 137.129 0.240 10 0 ACAERN OC[C@]1(O)CCc2cccc(O)c2C1 257885388 573820360 /nfs/dbraw/zinc/82/03/60/573820360.db2.gz WFBWUOQVGSEBFZ-NSHDSACASA-N 0 0 194.230 0.604 10 0 ACAERN CSc1cnc(NCCCO)nc1 393592766 573820368 /nfs/dbraw/zinc/82/03/68/573820368.db2.gz XZEIJBYOKIWVKU-UHFFFAOYSA-N 0 0 199.279 0.415 10 0 ACAERN CC(C)C[NH2+]CS(=O)[O-] 238135262 573820411 /nfs/dbraw/zinc/82/04/11/573820411.db2.gz YTCWEGNVFBLXAA-UHFFFAOYSA-N 0 0 151.231 0.411 10 0 ACAERN CC(=O)[C@@H](F)[C@](C)(O)CF 238139151 573820518 /nfs/dbraw/zinc/82/05/18/573820518.db2.gz FUBRZWCOKXWDFN-PHDIDXHHSA-N 0 0 152.140 0.634 10 0 ACAERN Cc1nc(N)c2ncsc2n1 238523368 573820523 /nfs/dbraw/zinc/82/05/23/573820523.db2.gz LPBAQFKQPJQMEZ-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN CC(=O)OC1C(=O)CCCC1=O 238136702 573820545 /nfs/dbraw/zinc/82/05/45/573820545.db2.gz WSZWBJHJEWMCNM-UHFFFAOYSA-N 0 0 170.164 0.240 10 0 ACAERN Cc1nn(C)c2ncnc(=O)c-2c1C 238530625 573820616 /nfs/dbraw/zinc/82/06/16/573820616.db2.gz HRZWKCOJTOKDMM-UHFFFAOYSA-N 0 0 190.206 0.609 10 0 ACAERN CN1C(=O)COc2cc(NN)ccc21 259572504 573821714 /nfs/dbraw/zinc/82/17/14/573821714.db2.gz TUYLAVHVHPBOCA-UHFFFAOYSA-N 0 0 193.206 0.327 10 0 ACAERN Cc1cc(C(N)=O)n(C)c1C=O 238523948 573822310 /nfs/dbraw/zinc/82/23/10/573822310.db2.gz VNARBCJWSREAFD-UHFFFAOYSA-N 0 0 166.180 0.245 10 0 ACAERN O=CNC[C@@H]1CCC[C@@H]1CO 84313325 573822314 /nfs/dbraw/zinc/82/23/14/573822314.db2.gz ZIYKGNCKXNYUMD-JGVFFNPUSA-N 0 0 157.213 0.141 10 0 ACAERN COC(=O)C[C@@H]1CC(=O)N2CCC[C@@H]12 259622571 573822315 /nfs/dbraw/zinc/82/23/15/573822315.db2.gz HXDZUIQCRWAQOO-YUMQZZPRSA-N 0 0 197.234 0.560 10 0 ACAERN CONC(=O)N(C)C[C@H]1CCOC1 308446912 573821725 /nfs/dbraw/zinc/82/17/25/573821725.db2.gz BPHNVMIAKCPPAX-SSDOTTSWSA-N 0 0 188.227 0.226 10 0 ACAERN CONC(=O)N(C)C[C@@H]1CCOC1 308446913 573822316 /nfs/dbraw/zinc/82/23/16/573822316.db2.gz BPHNVMIAKCPPAX-ZETCQYMHSA-N 0 0 188.227 0.226 10 0 ACAERN CCOc1cnn(C[C@@H](C)O)c1 257883663 573821747 /nfs/dbraw/zinc/82/17/47/573821747.db2.gz FTHVJSKARVLPRO-SSDOTTSWSA-N 0 0 170.212 0.663 10 0 ACAERN COc1ccc([C@@H](O)CCO)c(N)c1 257883455 573822322 /nfs/dbraw/zinc/82/23/22/573822322.db2.gz VVZRZUTYNRQYQG-JTQLQIEISA-N 0 0 197.234 0.693 10 0 ACAERN COc1ccc2c(c1)CC[C@@]2(O)CO 257883411 573821429 /nfs/dbraw/zinc/82/14/29/573821429.db2.gz VUUQUIJUHIJWIZ-LLVKDONJSA-N 0 0 194.230 0.821 10 0 ACAERN Cc1ccc([C@@H]2COCC(=O)N2)cn1 238523306 573821436 /nfs/dbraw/zinc/82/14/36/573821436.db2.gz PYJHFULHNZABKK-VIFPVBQESA-N 0 0 192.218 0.578 10 0 ACAERN CCn1c(C(=O)OC)c(N)ccc1=O 257885372 573821489 /nfs/dbraw/zinc/82/14/89/573821489.db2.gz WEMHZRIQHKPNBD-UHFFFAOYSA-N 0 0 196.206 0.237 10 0 ACAERN CC(C)NC(=O)c1ccnc(CO)c1 258963768 573821499 /nfs/dbraw/zinc/82/14/99/573821499.db2.gz MTBWGTJJLOLDNF-UHFFFAOYSA-N 0 0 194.234 0.712 10 0 ACAERN C[C@H]1C[C@H](O)C=CCC(=O)CC(=O)O1 308446714 573821529 /nfs/dbraw/zinc/82/15/29/573821529.db2.gz MVKKKYNXENCTKJ-JGVFFNPUSA-N 0 0 198.218 0.588 10 0 ACAERN CCC[C@@H](C)[C@H](NN)c1ncn(C)n1 714752866 573821573 /nfs/dbraw/zinc/82/15/73/573821573.db2.gz HJVKFAISTYOFRG-SFYZADRCSA-N 0 0 197.286 0.756 10 0 ACAERN CC(C)(C)C1=CC(=O)N[C@@H]1O 238137039 573821587 /nfs/dbraw/zinc/82/15/87/573821587.db2.gz CXWRBTSKDCGXSA-SSDOTTSWSA-N 0 0 155.197 0.407 10 0 ACAERN Cc1ccc([C@@H]2C[C@@H]2CO)nn1 238523829 573821631 /nfs/dbraw/zinc/82/16/31/573821631.db2.gz HBWOQCAXXCMHRV-HTQZYQBOSA-N 0 0 164.208 0.881 10 0 ACAERN O=c1ccccn1CCn1cccn1 109193852 573821636 /nfs/dbraw/zinc/82/16/36/573821636.db2.gz NVDFONAAQGMNGV-UHFFFAOYSA-N 0 0 189.218 0.745 10 0 ACAERN COCCCCn1cc(CO)cn1 131207781 573821637 /nfs/dbraw/zinc/82/16/37/573821637.db2.gz PJVPLVPTLQYBOE-UHFFFAOYSA-N 0 0 184.239 0.802 10 0 ACAERN Cn1c(=N)c2ccc(N)cc2n1C 238523561 573821639 /nfs/dbraw/zinc/82/16/39/573821639.db2.gz QYPHFQGDSNZYGJ-UHFFFAOYSA-N 0 0 176.223 0.578 10 0 ACAERN Cn1c(=O)cc(CO)sc1=S 238524219 573821653 /nfs/dbraw/zinc/82/16/53/573821653.db2.gz DDNOBJIVHXZJGF-UHFFFAOYSA-N 0 0 189.261 0.669 10 0 ACAERN CC[C@@H](COC)NCc1nnco1 308446935 573821669 /nfs/dbraw/zinc/82/16/69/573821669.db2.gz BPPBXBHKWWMONI-ZETCQYMHSA-N 0 0 185.227 0.584 10 0 ACAERN COc1ccc2c(c1)CC[C@]2(O)CO 257883412 573821690 /nfs/dbraw/zinc/82/16/90/573821690.db2.gz VUUQUIJUHIJWIZ-NSHDSACASA-N 0 0 194.230 0.821 10 0 ACAERN O=c1[nH]c(CCCO)nc2c1COC2 257883488 573821711 /nfs/dbraw/zinc/82/17/11/573821711.db2.gz VWSBXDXWALSWTR-UHFFFAOYSA-N 0 0 196.206 0.137 10 0 ACAERN CC(=O)Cc1c(N)ncn1C 238136047 573821768 /nfs/dbraw/zinc/82/17/68/573821768.db2.gz FTHWBYWSBSYYAQ-UHFFFAOYSA-N 0 0 153.185 0.134 10 0 ACAERN CCOC(=O)[C@@H](O)[C@H](CO)C(C)C 393592667 573822332 /nfs/dbraw/zinc/82/23/32/573822332.db2.gz XJCOHSRAHGCIPU-SFYZADRCSA-N 0 0 190.239 0.175 10 0 ACAERN Cc1cc(=O)n([C@@H]2CCCO2)c(=O)[nH]1 238524230 573821804 /nfs/dbraw/zinc/82/18/04/573821804.db2.gz VNUHTDXQEMZLHF-QMMMGPOBSA-N 0 0 196.206 0.154 10 0 ACAERN CC(C)(C)C1=CC=N[C@H](N)N1 238139305 573821806 /nfs/dbraw/zinc/82/18/06/573821806.db2.gz SPCYZOPLQLKAJR-ZETCQYMHSA-N 0 0 153.229 0.833 10 0 ACAERN Cc1cc(C(N)=O)c(N)cc1N 238523089 573821813 /nfs/dbraw/zinc/82/18/13/573821813.db2.gz QOQIUJIZMPYILC-UHFFFAOYSA-N 0 0 165.196 0.258 10 0 ACAERN C[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-] 84307904 573821828 /nfs/dbraw/zinc/82/18/28/573821828.db2.gz HLIWKADODHGYBE-RNFRBKRXSA-N 0 0 157.213 0.707 10 0 ACAERN CCCS(=O)(=O)c1c[nH]nc1N 87196684 573821840 /nfs/dbraw/zinc/82/18/40/573821840.db2.gz UHIAWKAAXHEMRW-UHFFFAOYSA-N 0 0 189.240 0.176 10 0 ACAERN C[C@@H](CO)C(=O)NCc1ccccc1 225019358 573821855 /nfs/dbraw/zinc/82/18/55/573821855.db2.gz WLQZTXYBCDTGJN-VIFPVBQESA-N 0 0 193.246 0.931 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H](F)c1cccc(O)c1 257883566 573821857 /nfs/dbraw/zinc/82/18/57/573821857.db2.gz SJYWPLFHTCJUAR-HTQZYQBOSA-N 0 0 199.181 0.815 10 0 ACAERN O=C(NC1COC1)c1ccc(O)cc1 87196002 573821904 /nfs/dbraw/zinc/82/19/04/573821904.db2.gz VXSSBUOCDSOXFI-UHFFFAOYSA-N 0 0 193.202 0.521 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@H](F)c1cccc(O)c1 257883571 573821939 /nfs/dbraw/zinc/82/19/39/573821939.db2.gz SJYWPLFHTCJUAR-SFYZADRCSA-N 0 0 199.181 0.815 10 0 ACAERN COc1ncc(/C=C\CO)c(OC)n1 308447476 573822341 /nfs/dbraw/zinc/82/23/41/573822341.db2.gz NYEVOQILPOPPNG-ARJAWSKDSA-N 0 0 196.206 0.499 10 0 ACAERN CN1C(=O)Cc2cc(N)cc(O)c21 257883233 573822014 /nfs/dbraw/zinc/82/20/14/573822014.db2.gz HTSLQKCAJQZAQC-UHFFFAOYSA-N 0 0 178.191 0.493 10 0 ACAERN CC(=O)NC[C@@H]1CCC[C@@H]1CO 84313514 573822021 /nfs/dbraw/zinc/82/20/21/573822021.db2.gz DDRJCVDGACKFAV-DTWKUNHWSA-N 0 0 171.240 0.531 10 0 ACAERN C[C@]1(C[C@H]2CCOC2)CNC(=O)CO1 258435509 573822093 /nfs/dbraw/zinc/82/20/93/573822093.db2.gz OVOTZRZOXSUZBH-SCZZXKLOSA-N 0 0 199.250 0.318 10 0 ACAERN COc1ccc([C@H](O)CCO)c(N)c1 257883456 573822100 /nfs/dbraw/zinc/82/21/00/573822100.db2.gz VVZRZUTYNRQYQG-SNVBAGLBSA-N 0 0 197.234 0.693 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+][C@H]1CCN(C)C1 308447177 573822143 /nfs/dbraw/zinc/82/21/43/573822143.db2.gz PYNJAUIFEONLTB-RDOCRHDPSA-N 0 0 198.266 0.311 10 0 ACAERN Cc1ccc([C@@H]2C[C@H]2CO)nn1 238524094 573822151 /nfs/dbraw/zinc/82/21/51/573822151.db2.gz HBWOQCAXXCMHRV-JGVFFNPUSA-N 0 0 164.208 0.881 10 0 ACAERN C[C@]12CC[C@@H]1COC(=O)N2 238523640 573822349 /nfs/dbraw/zinc/82/23/49/573822349.db2.gz VUEPCXMXEVDYNL-VDTYLAMSSA-N 0 0 141.170 0.895 10 0 ACAERN Cc1cc(=O)n([C@H]2CCCO2)c(=O)[nH]1 238524310 573822182 /nfs/dbraw/zinc/82/21/82/573822182.db2.gz VNUHTDXQEMZLHF-MRVPVSSYSA-N 0 0 196.206 0.154 10 0 ACAERN Cc1cc(=O)c2cn[nH]c2[nH]1 238523054 573822228 /nfs/dbraw/zinc/82/22/28/573822228.db2.gz UYFGTXBJLVCJGR-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN Cc1nc(C(=O)NC2COC2)cs1 87196102 573822264 /nfs/dbraw/zinc/82/22/64/573822264.db2.gz DWPSFQSRNSVOBN-UHFFFAOYSA-N 0 0 198.247 0.580 10 0 ACAERN C[NH2+][C@@H](/C=C/C(=O)[O-])c1ccc[nH]1 259202778 573822271 /nfs/dbraw/zinc/82/22/71/573822271.db2.gz FLWRNLGMOSQPPO-KPJROHGDSA-N 0 0 180.207 0.916 10 0 ACAERN O=CNC[C@@H]1CCC[C@H]1CO 84313321 573822277 /nfs/dbraw/zinc/82/22/77/573822277.db2.gz ZIYKGNCKXNYUMD-YUMQZZPRSA-N 0 0 157.213 0.141 10 0 ACAERN Cn1c(=O)n(C)c2c(=S)[nH]cnc21 238525477 573824181 /nfs/dbraw/zinc/82/41/81/573824181.db2.gz VVUIPLBATAQIFU-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN Clc1nncc2ccnn12 84325548 573824313 /nfs/dbraw/zinc/82/43/13/573824313.db2.gz FXCWDPXYZLVHDI-UHFFFAOYSA-N 0 0 154.560 0.778 10 0 ACAERN CN[C@H](C)c1noc([C@@H]2CCOC2)n1 257883918 573824203 /nfs/dbraw/zinc/82/42/03/573824203.db2.gz BOVUMVOFYSZOHO-RNFRBKRXSA-N 0 0 197.238 0.854 10 0 ACAERN N#CNC[C@@H]1CCCC[C@H]1CO 84320053 573824220 /nfs/dbraw/zinc/82/42/20/573824220.db2.gz SSEROLKEGDATLL-IUCAKERBSA-N 0 0 168.240 0.856 10 0 ACAERN Nc1ncccc1NCCOCCO 122794733 573823920 /nfs/dbraw/zinc/82/39/20/573823920.db2.gz WDTKTGSLFJZHHS-UHFFFAOYSA-N 0 0 197.238 0.085 10 0 ACAERN CC[C@](C)(NC(=O)NC)C(N)=S 125196722 573823921 /nfs/dbraw/zinc/82/39/21/573823921.db2.gz JSCBRNYDJUJVPH-ZETCQYMHSA-N 0 0 189.284 0.370 10 0 ACAERN Cc1ccc([C@@H]2OC[C@H](CO)O2)o1 238525065 573823949 /nfs/dbraw/zinc/82/39/49/573823949.db2.gz ODLLLBLPJHOGBS-IONNQARKSA-N 0 0 184.191 0.994 10 0 ACAERN Cc1nn(C)cc1C1CC(O)C1 87200292 573823955 /nfs/dbraw/zinc/82/39/55/573823955.db2.gz UWAATJAGHUVFFP-UHFFFAOYSA-N 0 0 166.224 0.967 10 0 ACAERN Cc1nnsc1C1=NCCN1 238525274 573823966 /nfs/dbraw/zinc/82/39/66/573823966.db2.gz KEWZEQVTYOQQIS-UHFFFAOYSA-N 0 0 168.225 0.196 10 0 ACAERN Cc1ncn(-c2ccc(O)cn2)n1 238526181 573823972 /nfs/dbraw/zinc/82/39/72/573823972.db2.gz DUPAISQBOQZFEE-UHFFFAOYSA-N 0 0 176.179 0.676 10 0 ACAERN Cc1csc(C2(CO)COC2)n1 259203632 573823979 /nfs/dbraw/zinc/82/39/79/573823979.db2.gz LEEIFIHDKDNYHK-UHFFFAOYSA-N 0 0 185.248 0.712 10 0 ACAERN CS(=O)(=O)C[C@H]1CC[C@H](F)CN1 257884579 573824023 /nfs/dbraw/zinc/82/40/23/573824023.db2.gz VZXMVPCIXYUCBY-NKWVEPMBSA-N 0 0 195.259 0.121 10 0 ACAERN Cc1ccc([C@@H]2NNC(=O)[C@H]2O)cc1 238524795 573824050 /nfs/dbraw/zinc/82/40/50/573824050.db2.gz JYOPWIDVSHLCDM-IUCAKERBSA-N 0 0 192.218 0.031 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)NC1COC1 87196079 573824068 /nfs/dbraw/zinc/82/40/68/573824068.db2.gz INQFIHVHPFXCEF-UHFFFAOYSA-N 0 0 195.222 0.155 10 0 ACAERN O=C1CNCC[C@@H]1C1CCOCC1 257884923 573824102 /nfs/dbraw/zinc/82/41/02/573824102.db2.gz MNFLOXCUENFQNM-SECBINFHSA-N 0 0 183.251 0.592 10 0 ACAERN O=CNC[C@@H]1CCCC[C@@H]1CO 84318462 573824127 /nfs/dbraw/zinc/82/41/27/573824127.db2.gz LHRYUNMQOUAXJU-DTWKUNHWSA-N 0 0 171.240 0.531 10 0 ACAERN CC(C)S(=O)(=O)c1c[nH]nc1N 87196689 573824240 /nfs/dbraw/zinc/82/42/40/573824240.db2.gz IJYHBSNNIOOOAC-UHFFFAOYSA-N 0 0 189.240 0.174 10 0 ACAERN COc1ccc([C@H]2COC[C@@H]2O)cn1 687981721 573824243 /nfs/dbraw/zinc/82/42/43/573824243.db2.gz HVMSKURUCVVFML-BDAKNGLRSA-N 0 0 195.218 0.565 10 0 ACAERN CC[C@@H](O)CC(=O)C(C)(C)O 222711323 573825189 /nfs/dbraw/zinc/82/51/89/573825189.db2.gz ZJJMUBQYRSZLBW-ZCFIWIBFSA-N 0 0 160.213 0.487 10 0 ACAERN CC(=O)C[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1 238129661 573825137 /nfs/dbraw/zinc/82/51/37/573825137.db2.gz MKEXPIVTMXFKGD-HTQZYQBOSA-N 0 0 185.223 0.561 10 0 ACAERN CC(=O)OC(C(N)=O)=C(Cl)Cl 238131141 573825217 /nfs/dbraw/zinc/82/52/17/573825217.db2.gz RUQGWOSODNKKBV-UHFFFAOYSA-N 0 0 198.005 0.682 10 0 ACAERN C[C@H](OC[C@H]1CCCO1)[C@@H](C)O 131220481 573826878 /nfs/dbraw/zinc/82/68/78/573826878.db2.gz CIIZQXMGBYUTOF-HRDYMLBCSA-N 0 0 174.240 0.951 10 0 ACAERN Cc1cc(C(N)=S)cn1C 238524621 573826899 /nfs/dbraw/zinc/82/68/99/573826899.db2.gz BVUMZDHZKBDBTH-UHFFFAOYSA-N 0 0 154.238 0.968 10 0 ACAERN Oc1ccc2c(c1)C[C@H](O)CN2 257884844 573826901 /nfs/dbraw/zinc/82/69/01/573826901.db2.gz SMTDCMQSIGDSMZ-QMMMGPOBSA-N 0 0 165.192 0.721 10 0 ACAERN Cc1nc(=O)c2c(=O)cc[nH]c2[nH]1 238526294 573826906 /nfs/dbraw/zinc/82/69/06/573826906.db2.gz SXVSYYHZIZZEPO-UHFFFAOYSA-N 0 0 177.163 0.332 10 0 ACAERN NC(=O)NC[C@@H]1CCCC[C@@H]1CO 84319221 573826915 /nfs/dbraw/zinc/82/69/15/573826915.db2.gz IJSJPOYWSLOVOA-JGVFFNPUSA-N 0 0 186.255 0.453 10 0 ACAERN COC[C@@H](C(=O)[O-])[C@@H]1CC[N@H+](C)C1 258148791 573826917 /nfs/dbraw/zinc/82/69/17/573826917.db2.gz MVXZIYXQOXQBJS-HTQZYQBOSA-N 0 0 187.239 0.285 10 0 ACAERN COc1ncnc(-n2ccnc2)c1N 87205862 573828277 /nfs/dbraw/zinc/82/82/77/573828277.db2.gz XEHHUTIBGPXTJU-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN Cc1cc([C@H]2COCC(=O)N2)ccn1 238527775 573828363 /nfs/dbraw/zinc/82/83/63/573828363.db2.gz PUDLYESLYANJHJ-SECBINFHSA-N 0 0 192.218 0.578 10 0 ACAERN Cn1c(=O)[nH]c2c(ncn2C)c1=S 238527499 573829184 /nfs/dbraw/zinc/82/91/84/573829184.db2.gz QDDRHXPPPYEBBG-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN COc1ncnc(N[C@H]2C[C@@H]2C)c1N 87205633 573829318 /nfs/dbraw/zinc/82/93/18/573829318.db2.gz KKHOSICYYOQHOJ-WDSKDSINSA-N 0 0 194.238 0.888 10 0 ACAERN COCC[C@]1(C)OC[C@H](CO)O1 258517685 573829324 /nfs/dbraw/zinc/82/93/24/573829324.db2.gz GMTNERIEHMBCJW-JGVFFNPUSA-N 0 0 176.212 0.147 10 0 ACAERN O=C(OCCCF)[C@@H]1[C@H]2CCO[C@H]21 393564149 573827743 /nfs/dbraw/zinc/82/77/43/573827743.db2.gz MSFRBVBWRAIDHN-BWZBUEFSSA-N 0 0 188.198 0.924 10 0 ACAERN C[C@@H]1C[NH2+]C[C@@H](CC(=O)[O-])OC1 87204763 573827753 /nfs/dbraw/zinc/82/77/53/573827753.db2.gz NADLHDAQYQWOEY-RNFRBKRXSA-N 0 0 173.212 0.086 10 0 ACAERN O=C([O-])/C=C\C[N@@H+](CCO)C1CCC1 308444967 573827823 /nfs/dbraw/zinc/82/78/23/573827823.db2.gz GYIKLQKHLHIDHJ-DJWKRKHSSA-N 0 0 199.250 0.474 10 0 ACAERN COc1ncnc(N(C)C2CC2)c1N 87205319 573827859 /nfs/dbraw/zinc/82/78/59/573827859.db2.gz IYKWDISRFFBRRP-UHFFFAOYSA-N 0 0 194.238 0.666 10 0 ACAERN O=C([O-])C[C@H]1C[NH2+]CC2(CCCC2)O1 87204821 573827888 /nfs/dbraw/zinc/82/78/88/573827888.db2.gz DNTXWRYJTZMOPO-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN CC(C)[C@H]1CO[C@@H](CC(=O)[O-])C[NH2+]1 87204940 573827917 /nfs/dbraw/zinc/82/79/17/573827917.db2.gz IJJDJONAHPNESP-JGVFFNPUSA-N 0 0 187.239 0.474 10 0 ACAERN COc1ncnc(N[C@@H]2C[C@H]2C)c1N 87205636 573827948 /nfs/dbraw/zinc/82/79/48/573827948.db2.gz KKHOSICYYOQHOJ-PHDIDXHHSA-N 0 0 194.238 0.888 10 0 ACAERN C[C@H](OC[C@@H]1CCOC1)C(N)=S 43515350 573827958 /nfs/dbraw/zinc/82/79/58/573827958.db2.gz QEIWHVZUMRLQIW-NKWVEPMBSA-N 0 0 189.280 0.714 10 0 ACAERN Cn1nc2c(N)ccc(O)c2n1 238531480 573827961 /nfs/dbraw/zinc/82/79/61/573827961.db2.gz WJDQVXGZFKXMLI-UHFFFAOYSA-N 0 0 164.168 0.256 10 0 ACAERN COc1ncnc(NCC2CC2)c1N 87205285 573827978 /nfs/dbraw/zinc/82/79/78/573827978.db2.gz GCZDBWHGQPNJCX-UHFFFAOYSA-N 0 0 194.238 0.889 10 0 ACAERN CO[C@@H](C)C(=O)OC(C)(C)C(C)=O 308444703 573827999 /nfs/dbraw/zinc/82/79/99/573827999.db2.gz AUPSUODNXZWMJP-LURJTMIESA-N 0 0 188.223 0.932 10 0 ACAERN CSC[C@H](CO)[C@H]1CCOC1 258148867 573828008 /nfs/dbraw/zinc/82/80/08/573828008.db2.gz MWGRLEWBDSKPLG-YUMQZZPRSA-N 0 0 176.281 0.994 10 0 ACAERN CC[C@H](O)CC(=O)C(C)(C)O 222711268 573828097 /nfs/dbraw/zinc/82/80/97/573828097.db2.gz ZJJMUBQYRSZLBW-LURJTMIESA-N 0 0 160.213 0.487 10 0 ACAERN CC(=O)[C@H](CO)C/C=C1\CCOC1=O 308445459 573828102 /nfs/dbraw/zinc/82/81/02/573828102.db2.gz LIRAVELGIAGWJX-WWQRDVDESA-N 0 0 198.218 0.447 10 0 ACAERN C[C@@H]1C[NH2+]C[C@H](CC(=O)[O-])OC1 87204759 573828104 /nfs/dbraw/zinc/82/81/04/573828104.db2.gz NADLHDAQYQWOEY-RQJHMYQMSA-N 0 0 173.212 0.086 10 0 ACAERN C[C@H]1C[NH2+]C[C@H](CC(=O)[O-])OC1 87204761 573828107 /nfs/dbraw/zinc/82/81/07/573828107.db2.gz NADLHDAQYQWOEY-BQBZGAKWSA-N 0 0 173.212 0.086 10 0 ACAERN CC(C)(C)c1c[nH]c(NN)n1 259206085 573828108 /nfs/dbraw/zinc/82/81/08/573828108.db2.gz XZACVSSVTKUBTH-UHFFFAOYSA-N 0 0 154.217 0.993 10 0 ACAERN CC(=O)N[C@H]1C[C@H](CO)C=C1F 238149375 573828139 /nfs/dbraw/zinc/82/81/39/573828139.db2.gz SRQZXVSVKZWWAI-SVRRBLITSA-N 0 0 173.187 0.357 10 0 ACAERN C[C@@H]1CC(=O)N(C[C@@H](O)C2CC2)C1=O 109239576 573828140 /nfs/dbraw/zinc/82/81/40/573828140.db2.gz WBWMAIQQDYGFON-HTRCEHHLSA-N 0 0 197.234 0.152 10 0 ACAERN Cc1ccc([C@@]2(CO)O[C@H]2O)c(O)c1 238527276 573828141 /nfs/dbraw/zinc/82/81/41/573828141.db2.gz XUGWTWPHVIUPKC-NXEZZACHSA-N 0 0 196.202 0.237 10 0 ACAERN Cc1nc(CO)cc(CO)c1O 238527953 573828167 /nfs/dbraw/zinc/82/81/67/573828167.db2.gz PGYLRGUGNYRERN-UHFFFAOYSA-N 0 0 169.180 0.080 10 0 ACAERN COc1ncnc2c1[nH]c(=S)n2C 87220241 573828243 /nfs/dbraw/zinc/82/82/43/573828243.db2.gz VVYIWWFJEXDBJY-UHFFFAOYSA-N 0 0 196.235 0.661 10 0 ACAERN Cc1nc(CO)c(CO)cc1O 238527045 573828259 /nfs/dbraw/zinc/82/82/59/573828259.db2.gz VMVAUCDSYIKPML-UHFFFAOYSA-N 0 0 169.180 0.080 10 0 ACAERN CC(=O)N1CC(C)(C)NC1=O 238148114 573828264 /nfs/dbraw/zinc/82/82/64/573828264.db2.gz QEZXAMORNQOKDE-UHFFFAOYSA-N 0 0 156.185 0.337 10 0 ACAERN Nc1ncn(CCCC(F)F)n1 688750952 573828265 /nfs/dbraw/zinc/82/82/65/573828265.db2.gz VDBPFNSUMABUQB-UHFFFAOYSA-N 0 0 176.170 0.906 10 0 ACAERN CC[C@@H](O)c1cnc2n1CCOC2 642835310 573828326 /nfs/dbraw/zinc/82/83/26/573828326.db2.gz GWANGNMTLJANDT-MRVPVSSYSA-N 0 0 181.215 0.146 10 0 ACAERN O=C(OCCCF)[C@@H]1[C@@H]2CCO[C@@H]21 393564151 573828336 /nfs/dbraw/zinc/82/83/36/573828336.db2.gz MSFRBVBWRAIDHN-RNJXMRFFSA-N 0 0 188.198 0.924 10 0 ACAERN CNC(=O)N[C@@H](C(N)=S)C(C)C 125211219 573828381 /nfs/dbraw/zinc/82/83/81/573828381.db2.gz VIDUKJJBPMGSBH-RXMQYKEDSA-N 0 0 189.284 0.226 10 0 ACAERN Cn1c(=S)[nH]c(=O)[nH]c1=S 238527091 573828448 /nfs/dbraw/zinc/82/84/48/573828448.db2.gz SXFIKKKVVDJPDY-UHFFFAOYSA-N 0 0 175.238 0.500 10 0 ACAERN Nc1cc([C@H]2CCCCO2)nnc1N 259573098 573828459 /nfs/dbraw/zinc/82/84/59/573828459.db2.gz XNQAOYGTFPPQAA-MRVPVSSYSA-N 0 0 194.238 0.883 10 0 ACAERN CCN1C[C@](C)(CO)OC1=O 258143931 573828476 /nfs/dbraw/zinc/82/84/76/573828476.db2.gz XMYGTLUZECMEQX-SSDOTTSWSA-N 0 0 159.185 0.210 10 0 ACAERN COc1ncnc(-n2cccn2)c1N 87205868 573828495 /nfs/dbraw/zinc/82/84/95/573828495.db2.gz NXHFXYXMGHQKMT-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN C[C@H](O)[C@@H](C)OC[C@H]1CCCO1 131220724 573828517 /nfs/dbraw/zinc/82/85/17/573828517.db2.gz CIIZQXMGBYUTOF-DJLDLDEBSA-N 0 0 174.240 0.951 10 0 ACAERN CC(=O)N[C@H]1CCO[C@]12CCCO2 238146152 573828552 /nfs/dbraw/zinc/82/85/52/573828552.db2.gz RAVPYTBLLAMCDX-DTWKUNHWSA-N 0 0 185.223 0.418 10 0 ACAERN CNc1nccc(-c2ccnn2C)n1 87203879 573828576 /nfs/dbraw/zinc/82/85/76/573828576.db2.gz DEINMBQYDAQWCD-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN COCCCNc1nnns1 258963951 573828595 /nfs/dbraw/zinc/82/85/95/573828595.db2.gz MVVUITHWFDNCJN-UHFFFAOYSA-N 0 0 174.229 0.382 10 0 ACAERN Cc1cccc(N)c1[C@@](C)([NH3+])C(=O)[O-] 238531154 573829367 /nfs/dbraw/zinc/82/93/67/573829367.db2.gz XKDCIFMVMTZZIC-SNVBAGLBSA-N 0 0 194.234 0.836 10 0 ACAERN Cc1cnc(N)cc1C=O 238531553 573828639 /nfs/dbraw/zinc/82/86/39/573828639.db2.gz UEOGTUNAZOIWOD-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(F)cc1CO 238147536 573828661 /nfs/dbraw/zinc/82/86/61/573828661.db2.gz VKRBTJWCSMADSV-SNVBAGLBSA-N 0 0 197.209 0.907 10 0 ACAERN C/C=C/CCN1CC(=O)CC1=O 122829590 573828683 /nfs/dbraw/zinc/82/86/83/573828683.db2.gz XHSLNDRRIYZHJL-NSCUHMNNSA-N 0 0 167.208 0.754 10 0 ACAERN CCCOC[C@@H](NC)c1cnn(C)n1 308446032 573828689 /nfs/dbraw/zinc/82/86/89/573828689.db2.gz AOMZQROWGIJHNZ-SECBINFHSA-N 0 0 198.270 0.502 10 0 ACAERN CN[C@@H](C[NH2+]CC(C)(C)C)C(=O)[O-] 258964342 573828755 /nfs/dbraw/zinc/82/87/55/573828755.db2.gz BBWCFQCISFNKIJ-ZETCQYMHSA-N 0 0 188.271 0.295 10 0 ACAERN Cn1cnc2c(N)cc(NO)nc21 238528019 573828756 /nfs/dbraw/zinc/82/87/56/573828756.db2.gz BWVHYHQKZDGOSG-UHFFFAOYSA-N 0 0 179.183 0.352 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(CO)cn1 238146655 573828757 /nfs/dbraw/zinc/82/87/57/573828757.db2.gz UUIVIBKPQHESOW-SECBINFHSA-N 0 0 180.207 0.163 10 0 ACAERN Cn1c(N)c2c(ncn2C)nc1=S 238527094 573828765 /nfs/dbraw/zinc/82/87/65/573828765.db2.gz OTTIUCQZRBAFQR-UHFFFAOYSA-N 0 0 195.251 0.449 10 0 ACAERN Cn1c(CCO)c[nH]c1=S 238531715 573828775 /nfs/dbraw/zinc/82/87/75/573828775.db2.gz LHRMDXRIAUFVST-UHFFFAOYSA-N 0 0 158.226 0.617 10 0 ACAERN O=C([O-])C[C@H]1C[NH2+]C[C@H](C2CC2)O1 87204717 573828776 /nfs/dbraw/zinc/82/87/76/573828776.db2.gz NQDSKTFQHPPNHD-JGVFFNPUSA-N 0 0 185.223 0.228 10 0 ACAERN COC/C=C\C(=O)O[C@H](C)C(C)=O 308446075 573828808 /nfs/dbraw/zinc/82/88/08/573828808.db2.gz BFZGTGKHPYEJLR-PULIVWKDSA-N 0 0 186.207 0.710 10 0 ACAERN NOCCc1ccc(O)c(F)c1O 258143023 573828817 /nfs/dbraw/zinc/82/88/17/573828817.db2.gz SSBGSCOHNYRJKC-UHFFFAOYSA-N 0 0 187.170 0.670 10 0 ACAERN C[C@@H](O)c1cccc(C(=O)CN)c1 259572964 573828826 /nfs/dbraw/zinc/82/88/26/573828826.db2.gz XLUDCCIPDLBTCW-SSDOTTSWSA-N 0 0 179.219 0.881 10 0 ACAERN Cn1nc(N)cc1C(=O)NC1CCC1 258143849 573828836 /nfs/dbraw/zinc/82/88/36/573828836.db2.gz OUXVCRFVRYNYPN-UHFFFAOYSA-N 0 0 194.238 0.285 10 0 ACAERN CC[N@@H+]1CC[C@H]([C@@H](CO)C(=O)[O-])C1 258151456 573828848 /nfs/dbraw/zinc/82/88/48/573828848.db2.gz NBSSDBQEBJTBDW-JGVFFNPUSA-N 0 0 187.239 0.021 10 0 ACAERN CSCCNCc1nc(C)no1 131219810 573828850 /nfs/dbraw/zinc/82/88/50/573828850.db2.gz DQHOGDSDSQSZNV-UHFFFAOYSA-N 0 0 187.268 0.831 10 0 ACAERN COC(=O)N(C)[C@@H]1CCOC1 122831645 573828866 /nfs/dbraw/zinc/82/88/66/573828866.db2.gz JHTMLGPFGYUBEH-ZCFIWIBFSA-N 0 0 159.185 0.474 10 0 ACAERN CCCC[C@H]([NH2+]C1CC1)C(N)=O 41053310 573828967 /nfs/dbraw/zinc/82/89/67/573828967.db2.gz LDKBLSFPSWQZRN-QMMMGPOBSA-N 0 0 170.256 0.783 10 0 ACAERN COCC[C@@]1(C)OC[C@H](CO)O1 258517688 573828969 /nfs/dbraw/zinc/82/89/69/573828969.db2.gz GMTNERIEHMBCJW-YUMQZZPRSA-N 0 0 176.212 0.147 10 0 ACAERN Cn1ccnc1-c1ccnc(N)n1 87203954 573828986 /nfs/dbraw/zinc/82/89/86/573828986.db2.gz HAKPNCVWYXITQN-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN COCCOCCCC(=O)COC 43504877 573828999 /nfs/dbraw/zinc/82/89/99/573828999.db2.gz YHPWKLZMVUMBIJ-UHFFFAOYSA-N 0 0 190.239 0.645 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(O)c(CO)c1 238148523 573829079 /nfs/dbraw/zinc/82/90/79/573829079.db2.gz NEFGPOVPGSCETD-SNVBAGLBSA-N 0 0 195.218 0.473 10 0 ACAERN CO[C@@H](Cn1cnc(N)n1)C(C)C 381828788 573829088 /nfs/dbraw/zinc/82/90/88/573829088.db2.gz NEMAFENXTYMRFM-ZETCQYMHSA-N 0 0 184.243 0.362 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(CO)c(O)c1 238146586 573829089 /nfs/dbraw/zinc/82/90/89/573829089.db2.gz MGHARGBJESCRRZ-SNVBAGLBSA-N 0 0 195.218 0.473 10 0 ACAERN Cn1nccc1-c1ccnc(N)n1 87203876 573829101 /nfs/dbraw/zinc/82/91/01/573829101.db2.gz ZDQAXLNQJGOJNG-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN O=C([O-])C[C@H]1C[NH2+]C[C@@H](C2CC2)O1 87204713 573829123 /nfs/dbraw/zinc/82/91/23/573829123.db2.gz NQDSKTFQHPPNHD-YUMQZZPRSA-N 0 0 185.223 0.228 10 0 ACAERN Cc1nnsc1CC(=O)NC(C)C 238147237 573829136 /nfs/dbraw/zinc/82/91/36/573829136.db2.gz ONOAAAVQUPXECV-UHFFFAOYSA-N 0 0 199.279 0.914 10 0 ACAERN Cn1ccnc1-c1nc(Cl)n[nH]1 122845348 573829197 /nfs/dbraw/zinc/82/91/97/573829197.db2.gz YCGVGSBEHHONNI-UHFFFAOYSA-N 0 0 183.602 0.859 10 0 ACAERN 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/nfs/dbraw/zinc/83/28/63/573832863.db2.gz MQCZBDHCLKRQBO-UHFFFAOYSA-N 0 0 184.195 0.996 10 0 ACAERN C=C1NC(=O)C(=O)C1C 238531843 573832885 /nfs/dbraw/zinc/83/28/85/573832885.db2.gz JPFJWEBXBCJCKJ-UHFFFAOYSA-N 0 0 125.127 0.462 10 0 ACAERN CC(C)NC(=O)N1NC(=O)CC1(C)C 238148478 573832943 /nfs/dbraw/zinc/83/29/43/573832943.db2.gz XUYCMQGEAPJIJB-UHFFFAOYSA-N 0 0 199.254 0.620 10 0 ACAERN C[C@]12NC(=O)C[C@@H]1CCO2 238533757 573832947 /nfs/dbraw/zinc/83/29/47/573832947.db2.gz KFEUSXZUYJVGDM-CAHLUQPWSA-N 0 0 141.170 0.259 10 0 ACAERN CC(=O)N[C@H]1C[C@H](CCO)C1(C)C 238149327 573832989 /nfs/dbraw/zinc/83/29/89/573832989.db2.gz QWOIVDDZZOLRHO-IUCAKERBSA-N 0 0 185.267 0.920 10 0 ACAERN Cn1ncc2c1C[C@@H](CO)CC2=O 238532498 573832995 /nfs/dbraw/zinc/83/29/95/573832995.db2.gz RWKTYUMJSBGRHB-ZCFIWIBFSA-N 0 0 180.207 0.158 10 0 ACAERN C[C@@]1(c2noc(N)n2)CCCO1 87226374 573833040 /nfs/dbraw/zinc/83/30/40/573833040.db2.gz CNCDOAWPHDLQLL-ZETCQYMHSA-N 0 0 169.184 0.677 10 0 ACAERN CC(C)Oc1cnn(CCO)c1 257885199 573833041 /nfs/dbraw/zinc/83/30/41/573833041.db2.gz FVWJKVQLJAIWCQ-UHFFFAOYSA-N 0 0 170.212 0.663 10 0 ACAERN Nc1nnc(CCO)cc1Cl 259573135 573833045 /nfs/dbraw/zinc/83/30/45/573833045.db2.gz YAWJGGLWDBKJIL-UHFFFAOYSA-N 0 0 173.603 0.247 10 0 ACAERN CCC(=O)[C@H](C)NC(=O)NC 125215674 573833060 /nfs/dbraw/zinc/83/30/60/573833060.db2.gz PVMXBLCHDBRJLO-YFKPBYRVSA-N 0 0 158.201 0.283 10 0 ACAERN C[C@@]12C[C@@H](CC1=O)C[C@@H]2O 238532533 573833083 /nfs/dbraw/zinc/83/30/83/573833083.db2.gz PPGXVXGQQGCSAK-CHKWXVPMSA-N 0 0 140.182 0.736 10 0 ACAERN CC[C@H](C)OC(=O)Cn1cc(N)cn1 41067546 573833108 /nfs/dbraw/zinc/83/31/08/573833108.db2.gz GUOJDXRKPFMPDA-ZETCQYMHSA-N 0 0 197.238 0.807 10 0 ACAERN Cc1nn(Cc2ccncn2)cc1N 238533701 573833126 /nfs/dbraw/zinc/83/31/26/573833126.db2.gz RNXPWYBNGULNDB-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN C[C@H](O)c1cccc(C(=O)CN)c1 259572967 573833127 /nfs/dbraw/zinc/83/31/27/573833127.db2.gz XLUDCCIPDLBTCW-ZETCQYMHSA-N 0 0 179.219 0.881 10 0 ACAERN C[C@@]1(c2nc(C=O)n[nH]2)CCCO1 259623001 573833135 /nfs/dbraw/zinc/83/31/35/573833135.db2.gz FJYJMNNGVUEPMF-QMMMGPOBSA-N 0 0 181.195 0.643 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[C@H]2C[C@H]2C(=O)[O-])C1 259206555 573833136 /nfs/dbraw/zinc/83/31/36/573833136.db2.gz OXLZZMOGQSJRLZ-BIIVOSGPSA-N 0 0 197.234 0.228 10 0 ACAERN Cn1c(C(=O)[O-])cnc1C[NH2+]C1CC1 257886461 573833152 /nfs/dbraw/zinc/83/31/52/573833152.db2.gz LKNSBISDYZPXBP-UHFFFAOYSA-N 0 0 195.222 0.370 10 0 ACAERN O=S1(=O)N=CNc2ccncc21 100860151 573833228 /nfs/dbraw/zinc/83/32/28/573833228.db2.gz QSZUXEXDOYFOBI-UHFFFAOYSA-N 0 0 183.192 0.224 10 0 ACAERN CC1(CN2CNCC2=O)CCCC1 125221158 573833221 /nfs/dbraw/zinc/83/32/21/573833221.db2.gz LMRALONGSKQTDL-UHFFFAOYSA-N 0 0 182.267 0.956 10 0 ACAERN CNC(=O)N1CCC[C@H]1CC(C)=O 125217953 573833395 /nfs/dbraw/zinc/83/33/95/573833395.db2.gz WAFWLMMYCSJJMH-QMMMGPOBSA-N 0 0 184.239 0.769 10 0 ACAERN CC(C)(CO)CN1OCCCC1=O 257886253 573833402 /nfs/dbraw/zinc/83/34/02/573833402.db2.gz MQKKBKZFBAUXRM-UHFFFAOYSA-N 0 0 187.239 0.559 10 0 ACAERN Cn1c(CO)nc(=O)c2ccccc21 238533011 573833405 /nfs/dbraw/zinc/83/34/05/573833405.db2.gz CPJIPUBTDCYASV-UHFFFAOYSA-N 0 0 190.202 0.426 10 0 ACAERN C(=Cc1nnc[nH]1)c1cnon1 143498550 573833416 /nfs/dbraw/zinc/83/34/16/573833416.db2.gz FDBPCQNATWUBJW-OWOJBTEDSA-N 0 0 163.140 0.358 10 0 ACAERN C[C@]1([C@H](O)[C@@H]2CCOC2)CCCO1 87227155 573833418 /nfs/dbraw/zinc/83/34/18/573833418.db2.gz YERYWBQMQYDDQB-OPRDCNLKSA-N 0 0 186.251 0.953 10 0 ACAERN CN1C[C@H](C(=O)OC(C)(C)C)CC1=O 87222875 573833459 /nfs/dbraw/zinc/83/34/59/573833459.db2.gz JKCBWKQPXRKTQA-SSDOTTSWSA-N 0 0 199.250 0.806 10 0 ACAERN Cc1ccc(N)[nH]1 100904563 573833480 /nfs/dbraw/zinc/83/34/80/573833480.db2.gz HEHBBRXNJWHZGB-UHFFFAOYSA-N 0 0 96.133 0.905 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CCCCC[C@H]1[NH3+] 87222444 573833489 /nfs/dbraw/zinc/83/34/89/573833489.db2.gz XXQCOVAMJZYPGE-HTQZYQBOSA-N 0 0 181.239 0.491 10 0 ACAERN CONC(=O)N(C)C[C@@H]1CCCO1 308451110 573833492 /nfs/dbraw/zinc/83/34/92/573833492.db2.gz DOOYWIXSYRKRBK-ZETCQYMHSA-N 0 0 188.227 0.368 10 0 ACAERN O[C@@]1(Cc2ccco2)CCOC1 84331361 573833505 /nfs/dbraw/zinc/83/35/05/573833505.db2.gz KYSOAQGUDGVXEC-SECBINFHSA-N 0 0 168.192 0.974 10 0 ACAERN O[C@@]1(c2ccncc2)CCOC1 84330342 573833533 /nfs/dbraw/zinc/83/35/33/573833533.db2.gz MPGJAJJHWMLMQH-VIFPVBQESA-N 0 0 165.192 0.690 10 0 ACAERN CNC(=O)NC1CCC(=O)CC1 125221367 573833534 /nfs/dbraw/zinc/83/35/34/573833534.db2.gz FOGSQWOFXINATB-UHFFFAOYSA-N 0 0 170.212 0.427 10 0 ACAERN COC(=O)CN(C)c1cc[nH]c1 258965212 573833551 /nfs/dbraw/zinc/83/35/51/573833551.db2.gz UHGNEFNKBVRAQV-UHFFFAOYSA-N 0 0 168.196 0.624 10 0 ACAERN O=C([O-])CC[C@H]1C[NH2+]C[C@H]1F 258432139 573833559 /nfs/dbraw/zinc/83/35/59/573833559.db2.gz DBVMQUKNAJDCIK-NTSWFWBYSA-N 0 0 161.176 0.409 10 0 ACAERN COCCC[C@H](NN)c1ccc[nH]1 393564317 573833596 /nfs/dbraw/zinc/83/35/96/573833596.db2.gz HFENLDGKCZTFIA-VIFPVBQESA-N 0 0 183.255 0.946 10 0 ACAERN CNCc1nc([C@]2(C)CCCO2)no1 87226370 573833604 /nfs/dbraw/zinc/83/36/04/573833604.db2.gz QLACWZRTJUOYMB-VIFPVBQESA-N 0 0 197.238 0.815 10 0 ACAERN COC[C@H](O)[C@]1(C)CCCO1 87227310 573833616 /nfs/dbraw/zinc/83/36/16/573833616.db2.gz VQFGDUMNLPLART-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN CC(=O)NC1C(=O)CC(C)(C)CC1=O 238141564 573833659 /nfs/dbraw/zinc/83/36/59/573833659.db2.gz GGPWFVGHYKKYDQ-SECBINFHSA-N 0 0 197.234 0.932 10 0 ACAERN C[C@]1(c2noc(CN)n2)CCCO1 87226409 573833667 /nfs/dbraw/zinc/83/36/67/573833667.db2.gz KPDDYRXMBPTPFV-MRVPVSSYSA-N 0 0 183.211 0.554 10 0 ACAERN [NH3+]Cc1ccc(Cn2ccnc2)nc1 87223453 573834475 /nfs/dbraw/zinc/83/44/75/573834475.db2.gz FKFRDRHKGZPXDJ-UHFFFAOYSA-N 0 0 188.234 0.785 10 0 ACAERN CN[C@H](N)c1cc(OC)ccc1OC 259575315 573833720 /nfs/dbraw/zinc/83/37/20/573833720.db2.gz YUVPSVPAVQQKMN-JTQLQIEISA-N 0 0 196.250 0.881 10 0 ACAERN C[N@@H+]1CCC[C@@H]1/C=C\C(=O)[O-] 258151656 573833760 /nfs/dbraw/zinc/83/37/60/573833760.db2.gz KKGNNTRMDRNYDJ-IQXGSHKSSA-N 0 0 155.197 0.721 10 0 ACAERN Cc1cccc(NC(=O)CNO)c1 238532894 573833776 /nfs/dbraw/zinc/83/37/76/573833776.db2.gz FVYSLRORAXGVNU-UHFFFAOYSA-N 0 0 180.207 0.912 10 0 ACAERN CC(=O)Cn1ncsc1=N 238140545 573833986 /nfs/dbraw/zinc/83/39/86/573833986.db2.gz AAAAUHPAWTUADP-UHFFFAOYSA-N 0 0 157.198 0.013 10 0 ACAERN Cn1ncc2c(=O)[nH]c(C3CC3)nc21 238533524 573834425 /nfs/dbraw/zinc/83/44/25/573834425.db2.gz AGJJUJGJGPIEHW-UHFFFAOYSA-N 0 0 190.206 0.534 10 0 ACAERN CCCS(=O)(=O)[C@H](C)C(=O)OC 43531732 573833938 /nfs/dbraw/zinc/83/39/38/573833938.db2.gz ILUCVGLJCXYQNM-ZCFIWIBFSA-N 0 0 194.252 0.373 10 0 ACAERN COc1ncnc2c1NC(=O)CCN2 87220926 573833953 /nfs/dbraw/zinc/83/39/53/573833953.db2.gz VVOMIXVFUMKEJA-UHFFFAOYSA-N 0 0 194.194 0.239 10 0 ACAERN CC(C)C[C@H](O)CNO 238141488 573833961 /nfs/dbraw/zinc/83/39/61/573833961.db2.gz NIRRAKYLQKHZSU-LURJTMIESA-N 0 0 133.191 0.372 10 0 ACAERN [NH3+][C@@H]1CCCCC[C@@H]1c1n[nH]c(=O)[n-]1 87221523 573833966 /nfs/dbraw/zinc/83/39/66/573833966.db2.gz LLQJWDDIOJRMGP-NKWVEPMBSA-N 0 0 196.254 0.473 10 0 ACAERN CC(=O)[C@@H](O)COC(C)(C)C 238155619 573833968 /nfs/dbraw/zinc/83/39/68/573833968.db2.gz NRFOXWDVWFKRSL-ZETCQYMHSA-N 0 0 160.213 0.751 10 0 ACAERN C[C@@]12CC(=O)[C@@H](C[C@@H]1O)C2 238532508 573833970 /nfs/dbraw/zinc/83/39/70/573833970.db2.gz CIOCQCWVBGUWFZ-APQOSEDMSA-N 0 0 140.182 0.736 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[C@@H]2C[C@H]2C(=O)[O-])C1 259206558 573833976 /nfs/dbraw/zinc/83/39/76/573833976.db2.gz OXLZZMOGQSJRLZ-XLPZGREQSA-N 0 0 197.234 0.228 10 0 ACAERN CC(=O)c1cnn2c1[C@H](CO)CCC2 238154907 573833980 /nfs/dbraw/zinc/83/39/80/573833980.db2.gz XTYKXNIBRZMKJH-QMMMGPOBSA-N 0 0 194.234 0.955 10 0 ACAERN CCNS(=O)(=O)C(C)(C)C 79464422 573834003 /nfs/dbraw/zinc/83/40/03/573834003.db2.gz SEOJZIBDCWVWLZ-UHFFFAOYSA-N 0 0 165.258 0.724 10 0 ACAERN CN(Cc1c[nH]cn1)[C@@H]1COC[C@H]1F 585296805 573834009 /nfs/dbraw/zinc/83/40/09/573834009.db2.gz LCJDPUHNCNHPHA-RKDXNWHRSA-N 0 0 199.229 0.578 10 0 ACAERN O=C([O-])CC[C@@H]1C[NH2+]C[C@@H]1F 258432147 573834022 /nfs/dbraw/zinc/83/40/22/573834022.db2.gz DBVMQUKNAJDCIK-RITPCOANSA-N 0 0 161.176 0.409 10 0 ACAERN CC(=O)N[C@H]1CC(=O)O[C@@H]1CC(C)C 238155775 573834043 /nfs/dbraw/zinc/83/40/43/573834043.db2.gz GHOMAGGWVDPJJG-DTWKUNHWSA-N 0 0 199.250 0.853 10 0 ACAERN C[N@@H+]1CC[C@H](C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 259206556 573834056 /nfs/dbraw/zinc/83/40/56/573834056.db2.gz OXLZZMOGQSJRLZ-FXQIFTODSA-N 0 0 197.234 0.228 10 0 ACAERN COc1cc(C)c(CNN)c(OC)c1 259573547 573834100 /nfs/dbraw/zinc/83/41/00/573834100.db2.gz YSMLSSVIYFVDLZ-UHFFFAOYSA-N 0 0 196.250 0.976 10 0 ACAERN CCOc1cncc2nncn12 100979878 573834123 /nfs/dbraw/zinc/83/41/23/573834123.db2.gz NXKFZUUGEYLLRT-UHFFFAOYSA-N 0 0 164.168 0.523 10 0 ACAERN Cn1c(CO)nc2c(O)ccc(O)c21 238533114 573834165 /nfs/dbraw/zinc/83/41/65/573834165.db2.gz OBIRQOOLLIBHHD-UHFFFAOYSA-N 0 0 194.190 0.477 10 0 ACAERN O=CO[C@H]1CCCC[C@@H]1O 100984793 573834218 /nfs/dbraw/zinc/83/42/18/573834218.db2.gz MVFAXQCWBIXUGE-BQBZGAKWSA-N 0 0 144.170 0.463 10 0 ACAERN Cn1ncc2c(c1=O)NCCS2 238532847 573834232 /nfs/dbraw/zinc/83/42/32/573834232.db2.gz ZYKACZNSUWUDRU-UHFFFAOYSA-N 0 0 183.236 0.298 10 0 ACAERN C[C@@]12CC(=O)[C@@H](C1)[C@@H](O)C2 238532897 573834238 /nfs/dbraw/zinc/83/42/38/573834238.db2.gz XLBIOKZQNBCOHE-VMHSAVOQSA-N 0 0 140.182 0.736 10 0 ACAERN CC(C)OC(=O)[C@@H]1CSC(=O)N1 87222921 573834256 /nfs/dbraw/zinc/83/42/56/573834256.db2.gz FEVADPSARQUOLE-YFKPBYRVSA-N 0 0 189.236 0.763 10 0 ACAERN [NH3+]CCc1cc(C(=O)[O-])c(O)cc1O 258152871 573834268 /nfs/dbraw/zinc/83/42/68/573834268.db2.gz UESPRDMHKCHDEN-UHFFFAOYSA-N 0 0 197.190 0.297 10 0 ACAERN COc1nccn2cnnc12 100979871 573834269 /nfs/dbraw/zinc/83/42/69/573834269.db2.gz WLQQWHJJEDBXFU-UHFFFAOYSA-N 0 0 150.141 0.133 10 0 ACAERN NC(=O)[C@@H](O)C1CCCCCC1 84330272 573834290 /nfs/dbraw/zinc/83/42/90/573834290.db2.gz BDOBKJWEAVEMSO-QMMMGPOBSA-N 0 0 171.240 0.803 10 0 ACAERN CC[C@](C)(O)c1nnc2cnccn12 100979742 573834334 /nfs/dbraw/zinc/83/43/34/573834334.db2.gz QZXSALZTQGMSNU-VIFPVBQESA-N 0 0 192.222 0.742 10 0 ACAERN CC(C)C[C@H]1OC(=O)C[C@H]1O 238155973 573834349 /nfs/dbraw/zinc/83/43/49/573834349.db2.gz KGJVNJDVAMJVET-RNFRBKRXSA-N 0 0 158.197 0.709 10 0 ACAERN NNC[C@H](CO)C1CCCCC1 257887212 573834358 /nfs/dbraw/zinc/83/43/58/573834358.db2.gz MSBSIROIBPETGV-SECBINFHSA-N 0 0 172.272 0.639 10 0 ACAERN [NH3+][C@H]1CCCCC[C@@H]1c1n[nH]c(=O)[n-]1 87221526 573836047 /nfs/dbraw/zinc/83/60/47/573836047.db2.gz LLQJWDDIOJRMGP-BQBZGAKWSA-N 0 0 196.254 0.473 10 0 ACAERN OC[C@]1(O)CCc2ccc(O)cc21 257887233 573836051 /nfs/dbraw/zinc/83/60/51/573836051.db2.gz MSWIXDYCQFQIQB-SNVBAGLBSA-N 0 0 180.203 0.518 10 0 ACAERN C[N@@H+]1CCC[C@H]1/C=C\C(=O)[O-] 258151659 573836054 /nfs/dbraw/zinc/83/60/54/573836054.db2.gz KKGNNTRMDRNYDJ-MJSGSUOKSA-N 0 0 155.197 0.721 10 0 ACAERN C[C@]1(c2nc(C=O)n[nH]2)CCCO1 259622995 573836717 /nfs/dbraw/zinc/83/67/17/573836717.db2.gz FJYJMNNGVUEPMF-MRVPVSSYSA-N 0 0 181.195 0.643 10 0 ACAERN C/C(=C/c1cncnc1)CO 394101061 573837287 /nfs/dbraw/zinc/83/72/87/573837287.db2.gz CUNWCZCCSWLQCB-UQCOIBPSSA-N 0 0 150.181 0.872 10 0 ACAERN CC(C)[C@@H]1CN(C)C(=O)C=N1 238154597 573837294 /nfs/dbraw/zinc/83/72/94/573837294.db2.gz WQHQYHKIQVBUQO-ZETCQYMHSA-N 0 0 154.213 0.554 10 0 ACAERN CN(C)C(=O)NOC[C@H]1CCOC1 308448666 573837296 /nfs/dbraw/zinc/83/72/96/573837296.db2.gz CJYWGAQWARUZBA-ZETCQYMHSA-N 0 0 188.227 0.226 10 0 ACAERN Cc1nc(C=O)nc2c1CCOC2 257887217 573836043 /nfs/dbraw/zinc/83/60/43/573836043.db2.gz MSJDFDFOKJGWBO-UHFFFAOYSA-N 0 0 178.191 0.670 10 0 ACAERN O[C@@]1(Cc2ccoc2)CCOC1 84331359 573837309 /nfs/dbraw/zinc/83/73/09/573837309.db2.gz IWOPTRBOGCVRCH-SECBINFHSA-N 0 0 168.192 0.974 10 0 ACAERN Nc1ccc2[nH]c(NCCO)[nH+]c2c1 87225317 573836095 /nfs/dbraw/zinc/83/60/95/573836095.db2.gz AVCSRVIPDGWAJZ-UHFFFAOYSA-N 0 0 192.222 0.549 10 0 ACAERN CC(=O)c1cnn2c1[C@@H](CO)CCC2 238154929 573836101 /nfs/dbraw/zinc/83/61/01/573836101.db2.gz XTYKXNIBRZMKJH-MRVPVSSYSA-N 0 0 194.234 0.955 10 0 ACAERN OCCCc1[nH+]cc2cc(O)ccn12 257886603 573836124 /nfs/dbraw/zinc/83/61/24/573836124.db2.gz WJQSNCNHESPDEN-UHFFFAOYSA-N 0 0 192.218 0.965 10 0 ACAERN CC1=C(CO)NC(=O)C1C 238531796 573836141 /nfs/dbraw/zinc/83/61/41/573836141.db2.gz ZLLDBIUPSQNCKD-UHFFFAOYSA-N 0 0 141.170 0.829 10 0 ACAERN CC(C)[C@@H]1CN[C@@H](C)C(=O)N1C 238156161 573837314 /nfs/dbraw/zinc/83/73/14/573837314.db2.gz HENBZHVCMMMPDH-YUMQZZPRSA-N 0 0 170.256 0.461 10 0 ACAERN CC[C@H](CNC(=O)[C@H]1CCO1)OC 308448648 573836175 /nfs/dbraw/zinc/83/61/75/573836175.db2.gz CJVVNYTVGQVNCV-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CCCn1ncnc1[C@@H](N)COC 393564804 573836214 /nfs/dbraw/zinc/83/62/14/573836214.db2.gz HNYZWUXOUVLJMD-ZETCQYMHSA-N 0 0 184.243 0.334 10 0 ACAERN CN1C[C@@H](C(=O)OC(C)(C)C)CC1=O 87222877 573836253 /nfs/dbraw/zinc/83/62/53/573836253.db2.gz JKCBWKQPXRKTQA-ZETCQYMHSA-N 0 0 199.250 0.806 10 0 ACAERN O=c1[nH]c(=O)c2cc[nH]c2[nH]1 101029126 573836266 /nfs/dbraw/zinc/83/62/66/573836266.db2.gz YVEVRCLMRGNSDD-UHFFFAOYSA-N 0 0 151.125 0.146 10 0 ACAERN C[C@]1(c2nccc(=O)[nH]2)CCCO1 87226515 573836274 /nfs/dbraw/zinc/83/62/74/573836274.db2.gz VOTUWSRQHXNYBH-SECBINFHSA-N 0 0 180.207 0.796 10 0 ACAERN O=C1NC(=O)[C@H]2CCCCC[C@H]2N1 87221391 573836304 /nfs/dbraw/zinc/83/63/04/573836304.db2.gz PVZNLNGSRWCWBM-NKWVEPMBSA-N 0 0 182.223 0.775 10 0 ACAERN C[C@@]12C=C[C@@H](C1)[C@@H]1C(=O)NC(=O)[C@@H]12 238532001 573836319 /nfs/dbraw/zinc/83/63/19/573836319.db2.gz ZMMNUJFRPXPLOG-CLIVKXMMSA-N 0 0 177.203 0.471 10 0 ACAERN CC(=O)OC[C@@H]1CCC1=O 238155278 573836343 /nfs/dbraw/zinc/83/63/43/573836343.db2.gz RPQQACGAIIEHPS-LURJTMIESA-N 0 0 142.154 0.529 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CCCCC[C@@H]1[NH3+] 87222448 573836355 /nfs/dbraw/zinc/83/63/55/573836355.db2.gz XXQCOVAMJZYPGE-SFYZADRCSA-N 0 0 181.239 0.491 10 0 ACAERN [NH3+][C@H]1CCCCC[C@H]1c1n[nH]c(=O)[n-]1 87221527 573836386 /nfs/dbraw/zinc/83/63/86/573836386.db2.gz LLQJWDDIOJRMGP-RQJHMYQMSA-N 0 0 196.254 0.473 10 0 ACAERN Cn1cncc1-c1ncc(C=O)n1C 238532695 573836398 /nfs/dbraw/zinc/83/63/98/573836398.db2.gz YDDOEBDEXMCDJS-UHFFFAOYSA-N 0 0 190.206 0.633 10 0 ACAERN Nc1ncccc1NC1CC(O)C1 122858506 573836428 /nfs/dbraw/zinc/83/64/28/573836428.db2.gz QOGWWXCTMHSNIB-UHFFFAOYSA-N 0 0 179.223 0.599 10 0 ACAERN CCCCC(=O)Nn1cnnc1N 308449267 573836479 /nfs/dbraw/zinc/83/64/79/573836479.db2.gz CLZOQYOCPAHEGO-UHFFFAOYSA-N 0 0 183.215 0.121 10 0 ACAERN CC[C@H](OCCOC)C(N)=S 43541534 573836520 /nfs/dbraw/zinc/83/65/20/573836520.db2.gz DSWIJHJGWOLCSZ-LURJTMIESA-N 0 0 177.269 0.714 10 0 ACAERN c1cn2c([C@@H]3CCCO3)nnc2cn1 100979809 573836532 /nfs/dbraw/zinc/83/65/32/573836532.db2.gz NLPRZAZPLNNFFV-ZETCQYMHSA-N 0 0 190.206 0.976 10 0 ACAERN COC[C@@H](O)[C@@]1(C)CCCO1 87227307 573836549 /nfs/dbraw/zinc/83/65/49/573836549.db2.gz VQFGDUMNLPLART-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN CN1CCOc2c(CON)cccc21 258153047 573836556 /nfs/dbraw/zinc/83/65/56/573836556.db2.gz UJBLORCFVBFHGX-UHFFFAOYSA-N 0 0 194.234 0.906 10 0 ACAERN CC(=O)[C@@H](O)[C@@H](O)c1ccco1 238156192 573836574 /nfs/dbraw/zinc/83/65/74/573836574.db2.gz AFQQELOFESUGLZ-SFYZADRCSA-N 0 0 170.164 0.263 10 0 ACAERN CNC(=O)N1CCC[C@@H]1CC(C)=O 125218153 573836606 /nfs/dbraw/zinc/83/66/06/573836606.db2.gz WAFWLMMYCSJJMH-MRVPVSSYSA-N 0 0 184.239 0.769 10 0 ACAERN O=CO[C@@H]1CCCC[C@H]1O 100984792 573836610 /nfs/dbraw/zinc/83/66/10/573836610.db2.gz MVFAXQCWBIXUGE-RNFRBKRXSA-N 0 0 144.170 0.463 10 0 ACAERN C[C@]12N=C1CCCC2=O 238533724 573836627 /nfs/dbraw/zinc/83/66/27/573836627.db2.gz ZLKCZIOSICNURR-ZETCQYMHSA-N 0 0 123.155 0.953 10 0 ACAERN COCC[C@](C)(O)c1cnc(C)n1C 308448359 573836632 /nfs/dbraw/zinc/83/66/32/573836632.db2.gz AJIKANIKAJTUPC-JTQLQIEISA-N 0 0 198.266 0.973 10 0 ACAERN CC[C@](C)(CO)CNc1nnnn1C 308756565 573836669 /nfs/dbraw/zinc/83/66/69/573836669.db2.gz WOIVMULTZMTUIZ-QMMMGPOBSA-N 0 0 199.258 0.031 10 0 ACAERN Cc1c[nH]c(=NC#N)o1 238532319 573836684 /nfs/dbraw/zinc/83/66/84/573836684.db2.gz JFRQLDXODRIMMF-UHFFFAOYSA-N 0 0 123.115 0.876 10 0 ACAERN Nc1[nH+]c(C(=O)[O-])c2cc([O-])ccn12 257886535 573836686 /nfs/dbraw/zinc/83/66/86/573836686.db2.gz WISLRAGZBFNPBX-UHFFFAOYSA-N 0 0 193.162 0.320 10 0 ACAERN C[C@]12C[C@H]1C[C@@H](CCO)C2=O 238533158 573836707 /nfs/dbraw/zinc/83/67/07/573836707.db2.gz JYDQKZWQZWLICB-BHNWBGBOSA-N 0 0 154.209 0.984 10 0 ACAERN CCC[C@@H](O)CNC(=O)OC 131421127 573836708 /nfs/dbraw/zinc/83/67/08/573836708.db2.gz NLVLQLKICDBUGL-ZCFIWIBFSA-N 0 0 161.201 0.503 10 0 ACAERN COC(=O)C[C@H](C)NC(=O)C1CCC1 308451345 573836735 /nfs/dbraw/zinc/83/67/35/573836735.db2.gz CMDSTQGDPRZUTK-ZETCQYMHSA-N 0 0 199.250 0.854 10 0 ACAERN CCONC(=O)c1nccn1C 122853419 573836744 /nfs/dbraw/zinc/83/67/44/573836744.db2.gz UOYBPNYSRMPUNY-UHFFFAOYSA-N 0 0 169.184 0.101 10 0 ACAERN O[C@]1(c2cncnc2)CCSC1 84337005 573836765 /nfs/dbraw/zinc/83/67/65/573836765.db2.gz XFBZBVVUCCZCDC-MRVPVSSYSA-N 0 0 182.248 0.801 10 0 ACAERN COc1ncnc2c1NC(=O)[C@@H](C)N2 87220928 573836774 /nfs/dbraw/zinc/83/67/74/573836774.db2.gz AOSSNILWXMCSAB-SCSAIBSYSA-N 0 0 194.194 0.238 10 0 ACAERN CC(=O)c1cnn2cc(O)cnc12 238155001 573836783 /nfs/dbraw/zinc/83/67/83/573836783.db2.gz SZRVOWQRCHYPCZ-UHFFFAOYSA-N 0 0 177.163 0.638 10 0 ACAERN C[NH2+]CC(=O)NC[C@H]1C[C@H]1C1CC1 308762948 573836805 /nfs/dbraw/zinc/83/68/05/573836805.db2.gz YZWKNVUTWZBONX-BDAKNGLRSA-N 0 0 182.267 0.368 10 0 ACAERN O=C1CN(C2CC2)C(=O)N1 100959299 573836837 /nfs/dbraw/zinc/83/68/37/573836837.db2.gz YMTMFAGRVFBTCZ-UHFFFAOYSA-N 0 0 140.142 0.217 10 0 ACAERN O=C1NC(=O)[C@@H]2CCCCC[C@@H]2N1 87221392 573836873 /nfs/dbraw/zinc/83/68/73/573836873.db2.gz PVZNLNGSRWCWBM-RQJHMYQMSA-N 0 0 182.223 0.775 10 0 ACAERN CC(C)C[C@@H]([NH3+])[P@@](=O)([O-])CO 238140444 573836907 /nfs/dbraw/zinc/83/69/07/573836907.db2.gz WRLAZCJXBRUHDO-LURJTMIESA-N 0 0 181.172 0.538 10 0 ACAERN CC[C@@H](CNC(=O)[C@@H]1CCO1)OC 308448655 573836923 /nfs/dbraw/zinc/83/69/23/573836923.db2.gz CJVVNYTVGQVNCV-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CC(C)CCNC(=N)NC#N 238155846 573836926 /nfs/dbraw/zinc/83/69/26/573836926.db2.gz DWYQUSOAJVCJAP-UHFFFAOYSA-N 0 0 154.217 0.628 10 0 ACAERN Cn1cc(O)c2ccccc2c1=O 100947855 573836946 /nfs/dbraw/zinc/83/69/46/573836946.db2.gz SPULKCCMDRSOQR-UHFFFAOYSA-N 0 0 175.187 0.955 10 0 ACAERN CCn1ncnc1[C@H](CN(C)C)[NH2+]C 308451246 573836952 /nfs/dbraw/zinc/83/69/52/573836952.db2.gz CIANUYSEUYHEPD-QMMMGPOBSA-N 0 0 197.286 0.120 10 0 ACAERN CCC(=O)[C@@H](C)NC(=O)NC 125215446 573836973 /nfs/dbraw/zinc/83/69/73/573836973.db2.gz PVMXBLCHDBRJLO-RXMQYKEDSA-N 0 0 158.201 0.283 10 0 ACAERN Cn1ncc2c(c1=O)SCCCN2 238532815 573836978 /nfs/dbraw/zinc/83/69/78/573836978.db2.gz IZZQMTDSIFPEIT-UHFFFAOYSA-N 0 0 197.263 0.688 10 0 ACAERN COCc1nnc2cnccn12 100979736 573836987 /nfs/dbraw/zinc/83/69/87/573836987.db2.gz SYIMBURBYSQHSV-UHFFFAOYSA-N 0 0 164.168 0.271 10 0 ACAERN COP(=O)(C[C@H](O)[C@H](C)O)OC 238357670 573836994 /nfs/dbraw/zinc/83/69/94/573836994.db2.gz URDRCKALQKTLEG-WDSKDSINSA-N 0 0 198.155 0.214 10 0 ACAERN O[C@]1(Cc2ccoc2)CCOC1 84331360 573837024 /nfs/dbraw/zinc/83/70/24/573837024.db2.gz IWOPTRBOGCVRCH-VIFPVBQESA-N 0 0 168.192 0.974 10 0 ACAERN c1ncn(CCNN2CCCCC2)n1 308449023 573837075 /nfs/dbraw/zinc/83/70/75/573837075.db2.gz AOPSIZZJGJPNOL-UHFFFAOYSA-N 0 0 195.270 0.269 10 0 ACAERN CC(C)CN1C[C@H]([C@@H]2CO2)CC1=O 238154712 573837096 /nfs/dbraw/zinc/83/70/96/573837096.db2.gz IIJNLGYYGHKBSB-BDAKNGLRSA-N 0 0 183.251 0.890 10 0 ACAERN CC(C)CCN1C=CO[C@H](O)C1=O 238154875 573837103 /nfs/dbraw/zinc/83/71/03/573837103.db2.gz RWHFFBSQNPTZCC-VIFPVBQESA-N 0 0 185.223 0.681 10 0 ACAERN [O-]c1cnn([C@@H]2CCCC[NH2+]C2)c1 257886878 573837179 /nfs/dbraw/zinc/83/71/79/573837179.db2.gz GCGXMNGKTUADLH-MRVPVSSYSA-N 0 0 181.239 0.903 10 0 ACAERN CNC(=O)OCCSC(=O)NC 238356777 573837217 /nfs/dbraw/zinc/83/72/17/573837217.db2.gz XPOVIOWMHFQZAO-UHFFFAOYSA-N 0 0 192.240 0.415 10 0 ACAERN COCCc1nc2n(n1)[C@H](O)CCC2 258152352 573837239 /nfs/dbraw/zinc/83/72/39/573837239.db2.gz DKPJQNJIQUJZRY-SECBINFHSA-N 0 0 197.238 0.294 10 0 ACAERN CC1(O)CN(c2ncns2)C1 84355330 573848544 /nfs/dbraw/zinc/84/85/44/573848544.db2.gz IJGZIMSVPGWJFR-UHFFFAOYSA-N 0 0 171.225 0.109 10 0 ACAERN CCN(C(=O)[C@@H](C)O)[C@@H](C)COC 308448706 573838101 /nfs/dbraw/zinc/83/81/01/573838101.db2.gz CLKACMBVGCWJHF-JGVFFNPUSA-N 0 0 189.255 0.251 10 0 ACAERN CN1C(=O)CCN(C2CC2)C1=O 125230356 573838102 /nfs/dbraw/zinc/83/81/02/573838102.db2.gz OICMVWUKSIWQLO-UHFFFAOYSA-N 0 0 168.196 0.433 10 0 ACAERN C[C@]1(CNN)CCCO1 87229836 573838104 /nfs/dbraw/zinc/83/81/04/573838104.db2.gz NIDJGZYQJSJMTC-ZCFIWIBFSA-N 0 0 130.191 0.019 10 0 ACAERN O=C1CNc2cc(=O)ccn21 258516871 573838109 /nfs/dbraw/zinc/83/81/09/573838109.db2.gz LVNOPNYAOUSFIG-UHFFFAOYSA-N 0 0 150.137 0.746 10 0 ACAERN CCCN1C(=O)OC[C@@]1(C)CCO 258152982 573838132 /nfs/dbraw/zinc/83/81/32/573838132.db2.gz LLILDEYFLQIIDP-SECBINFHSA-N 0 0 187.239 0.990 10 0 ACAERN C[C@@]1(C(=O)Nc2ncc[nH]2)CCCO1 87230597 573838186 /nfs/dbraw/zinc/83/81/86/573838186.db2.gz CITFHQTTZSUPTA-VIFPVBQESA-N 0 0 195.222 0.339 10 0 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/nfs/dbraw/zinc/84/06/23/573840623.db2.gz SUTKNZFPDORTRK-ZCFIWIBFSA-N 0 0 170.212 0.679 10 0 ACAERN CC(C)NC(=S)N1CCOC1=N 238158558 573840630 /nfs/dbraw/zinc/84/06/30/573840630.db2.gz GYWJHXMRCOLFFA-UHFFFAOYSA-N 0 0 187.268 0.536 10 0 ACAERN C[C@H](CC(N)=O)[C@@H]1CCNC(=O)C1 215435930 573840635 /nfs/dbraw/zinc/84/06/35/573840635.db2.gz FNNCRHSIEZQTDE-RNFRBKRXSA-N 0 0 184.239 0.024 10 0 ACAERN COC(=O)[C@H](O)c1c(C)c(C)nn1C 259573902 573840647 /nfs/dbraw/zinc/84/06/47/573840647.db2.gz DOQAURRWOGCSRD-MRVPVSSYSA-N 0 0 198.222 0.243 10 0 ACAERN C[C@@H](CC(N)=O)[C@H]1CCNC(=O)C1 215435976 573840648 /nfs/dbraw/zinc/84/06/48/573840648.db2.gz FNNCRHSIEZQTDE-BQBZGAKWSA-N 0 0 184.239 0.024 10 0 ACAERN Cc1nccc(N[C@H]2COC[C@@H]2F)n1 585297641 573840669 /nfs/dbraw/zinc/84/06/69/573840669.db2.gz HVIPAMICSDOPCT-YUMQZZPRSA-N 0 0 197.213 0.934 10 0 ACAERN CNCc1nnc([C@]2(C)CCCO2)o1 87231306 573840693 /nfs/dbraw/zinc/84/06/93/573840693.db2.gz XSTDGOWFNHUKKQ-VIFPVBQESA-N 0 0 197.238 0.815 10 0 ACAERN 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C[C@H](C[C@H]1CCNC(=O)C1)C(N)=O 215435821 573841050 /nfs/dbraw/zinc/84/10/50/573841050.db2.gz HLHXNGCYNRMUFM-RNFRBKRXSA-N 0 0 184.239 0.024 10 0 ACAERN CN(c1ncccn1)[C@H]1COC[C@H]1F 585297001 573841059 /nfs/dbraw/zinc/84/10/59/573841059.db2.gz RQWJUBGASHPGPA-SFYZADRCSA-N 0 0 197.213 0.650 10 0 ACAERN CC[C@@H](C[C@@H]1CCCNC1=O)C(N)=O 215438654 573841069 /nfs/dbraw/zinc/84/10/69/573841069.db2.gz NAQVOXQRQRGKOR-YUMQZZPRSA-N 0 0 198.266 0.414 10 0 ACAERN C[C@@]1(c2noc(C=O)n2)CCCO1 87229392 573841073 /nfs/dbraw/zinc/84/10/73/573841073.db2.gz SVYDPHHFPTZPAO-QMMMGPOBSA-N 0 0 182.179 0.908 10 0 ACAERN CC(C)[C@@H]1COCO[C@H]1O 238157486 573841079 /nfs/dbraw/zinc/84/10/79/573841079.db2.gz YCFWBXVGUQGJDK-NKWVEPMBSA-N 0 0 146.186 0.581 10 0 ACAERN CC(C)COc1cc(=O)n(C)c(=O)[nH]1 238157507 573841088 /nfs/dbraw/zinc/84/10/88/573841088.db2.gz ZGVOEXPQKBBXNV-UHFFFAOYSA-N 0 0 198.222 0.108 10 0 ACAERN CC(=O)CCN1C(=O)CC(C)(C)N1C 257885632 573841098 /nfs/dbraw/zinc/84/10/98/573841098.db2.gz SRAUOXJFHJDOFN-UHFFFAOYSA-N 0 0 198.266 0.823 10 0 ACAERN CC(C)[C@@H](C(N)=O)[C@H]1CCCNC1=O 215439616 573841122 /nfs/dbraw/zinc/84/11/22/573841122.db2.gz WNHGSQMCSBLGQP-HTQZYQBOSA-N 0 0 198.266 0.270 10 0 ACAERN CC1CCC([C@H](O)C(N)=O)CC1 84339792 573841164 /nfs/dbraw/zinc/84/11/64/573841164.db2.gz UMOQLBVTRISCLT-RRQHEKLDSA-N 0 0 171.240 0.659 10 0 ACAERN C[C@@]1(c2nccc(NN)n2)CCCO1 87229212 573841174 /nfs/dbraw/zinc/84/11/74/573841174.db2.gz ZTOKJOMUSKNBAB-VIFPVBQESA-N 0 0 194.238 0.788 10 0 ACAERN CC(C)(C)[C@@H]1OC(=O)N[C@@H]1CO 238158709 573841180 /nfs/dbraw/zinc/84/11/80/573841180.db2.gz QFFCNIZBXNUJTI-PHDIDXHHSA-N 0 0 173.212 0.502 10 0 ACAERN Cc1c[nH]c(=O)c([C@@](C)([NH3+])C(=O)[O-])c1 238534564 573841183 /nfs/dbraw/zinc/84/11/83/573841183.db2.gz CSDSGMKLDLWTQJ-SECBINFHSA-N 0 0 196.206 0.354 10 0 ACAERN CC(=O)c1nc(-c2ccncn2)no1 125236238 573841211 /nfs/dbraw/zinc/84/12/11/573841211.db2.gz XYKITCKPPGTAND-UHFFFAOYSA-N 0 0 190.162 0.729 10 0 ACAERN C[C@@]1(c2nc(N)no2)CCCO1 87231248 573841271 /nfs/dbraw/zinc/84/12/71/573841271.db2.gz CNDBSIUBASGMIV-ZETCQYMHSA-N 0 0 169.184 0.677 10 0 ACAERN CON(C)C(=O)CC1OCCCO1 308449713 573841283 /nfs/dbraw/zinc/84/12/83/573841283.db2.gz CTTPRHBLQZZIEL-UHFFFAOYSA-N 0 0 189.211 0.159 10 0 ACAERN C[C@]1(c2nccc(NN)n2)CCCO1 87229211 573841285 /nfs/dbraw/zinc/84/12/85/573841285.db2.gz ZTOKJOMUSKNBAB-SECBINFHSA-N 0 0 194.238 0.788 10 0 ACAERN Cn1cc([C@@]2(O)CCSC2)cn1 84344824 573841302 /nfs/dbraw/zinc/84/13/02/573841302.db2.gz NBBLNALLAOAGIJ-MRVPVSSYSA-N 0 0 184.264 0.745 10 0 ACAERN CC(C)[C@@H](C(N)=O)[C@H]1CCC(=O)NC1 215439204 573841307 /nfs/dbraw/zinc/84/13/07/573841307.db2.gz WQEHHDQTXLHOIP-IONNQARKSA-N 0 0 198.266 0.270 10 0 ACAERN CC(C)[C@@H](C(N)=O)[C@H]1CCCC(=O)N1 215439002 573841336 /nfs/dbraw/zinc/84/13/36/573841336.db2.gz HAMZLZTTXOXXGZ-VXNVDRBHSA-N 0 0 198.266 0.413 10 0 ACAERN C[C@]12NC(=O)C[C@H]1CCO2 238533823 573841342 /nfs/dbraw/zinc/84/13/42/573841342.db2.gz KFEUSXZUYJVGDM-IYSWYEEDSA-N 0 0 141.170 0.259 10 0 ACAERN CC(=O)[C@@H](O)[C@@H]1CCCC1=O 238156330 573841377 /nfs/dbraw/zinc/84/13/77/573841377.db2.gz AWRBLZKFJQOVOT-HTRCEHHLSA-N 0 0 156.181 0.306 10 0 ACAERN Cn1ccnc1Cc1ccc(N)cn1 122875955 573841385 /nfs/dbraw/zinc/84/13/85/573841385.db2.gz VHFSSJNULYAYHN-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN C[C@H](C[C@H]1CCCC(=O)N1)C(N)=O 215435007 573841398 /nfs/dbraw/zinc/84/13/98/573841398.db2.gz KNUTUBKBULTCEW-RNFRBKRXSA-N 0 0 184.239 0.167 10 0 ACAERN Cn1nnc(Cc2ccc(O)cc2)n1 238534844 573841421 /nfs/dbraw/zinc/84/14/21/573841421.db2.gz TZJLHTQUUWTUGS-UHFFFAOYSA-N 0 0 190.206 0.507 10 0 ACAERN CC(C)[C@@H](C(N)=O)[C@@H]1CCCC(=O)N1 215438907 573841467 /nfs/dbraw/zinc/84/14/67/573841467.db2.gz HAMZLZTTXOXXGZ-IONNQARKSA-N 0 0 198.266 0.413 10 0 ACAERN C[C@@]1([C@@H](O)Cc2ncc[nH]2)CCCO1 87230844 573841474 /nfs/dbraw/zinc/84/14/74/573841474.db2.gz CMPFMRWVGDQLPN-WPRPVWTQSA-N 0 0 196.250 0.882 10 0 ACAERN CC[C@H](C[C@H]1CCNC(=O)C1)C(N)=O 215438584 573841614 /nfs/dbraw/zinc/84/16/14/573841614.db2.gz SOBODCGSRWXTCI-HTQZYQBOSA-N 0 0 198.266 0.414 10 0 ACAERN COC(=O)[C@H](O)c1ccc(C)cc1O 258150579 573841516 /nfs/dbraw/zinc/84/15/16/573841516.db2.gz UATPYFUPTMOUFC-SECBINFHSA-N 0 0 196.202 0.907 10 0 ACAERN O=Cc1nc(-c2ccncn2)no1 125236533 573841526 /nfs/dbraw/zinc/84/15/26/573841526.db2.gz VTNXNNZFGWPPLW-UHFFFAOYSA-N 0 0 176.135 0.339 10 0 ACAERN C[C@]1(CO)CCCCCS1(=O)=O 257887453 573841533 /nfs/dbraw/zinc/84/15/33/573841533.db2.gz WJZDDBKNGDHPSI-MRVPVSSYSA-N 0 0 192.280 0.726 10 0 ACAERN NC(=O)C1([C@@H]2CCNC(=O)C2)CCC1 215437630 573841544 /nfs/dbraw/zinc/84/15/44/573841544.db2.gz CPWYNLRQKKZKQQ-SSDOTTSWSA-N 0 0 196.250 0.168 10 0 ACAERN Cn1c(Cl)cc(N)nc1=O 238533951 573841545 /nfs/dbraw/zinc/84/15/45/573841545.db2.gz IZJYJHCUCHTAKD-UHFFFAOYSA-N 0 0 159.576 0.016 10 0 ACAERN CC(C)NC(=S)N1CCOC1=O 238158593 573841552 /nfs/dbraw/zinc/84/15/52/573841552.db2.gz LWXSGSHBZFFKLD-UHFFFAOYSA-N 0 0 188.252 0.722 10 0 ACAERN CC(C)(C)CNC(=O)C1(CO)CC1 258967865 573841555 /nfs/dbraw/zinc/84/15/55/573841555.db2.gz OQZBKQVAODQWAT-UHFFFAOYSA-N 0 0 185.267 0.921 10 0 ACAERN C[C@]1(c2ncnc(N)n2)CCCO1 87229451 573841560 /nfs/dbraw/zinc/84/15/60/573841560.db2.gz RVQOTFPKTJTOMA-MRVPVSSYSA-N 0 0 180.211 0.479 10 0 ACAERN CC(=O)NC(=O)NCC(C)C 238158606 573841562 /nfs/dbraw/zinc/84/15/62/573841562.db2.gz UDLURFKNJCQNHM-UHFFFAOYSA-N 0 0 158.201 0.488 10 0 ACAERN C[NH2+][C@@H](C)c1csc(CCO)n1 258150146 573842515 /nfs/dbraw/zinc/84/25/15/573842515.db2.gz QMJQUOJLMWKZAD-LURJTMIESA-N 0 0 186.280 0.958 10 0 ACAERN CCC[C@@H](C)CO[C@@H](C[NH3+])C(=O)[O-] 233277329 573842561 /nfs/dbraw/zinc/84/25/61/573842561.db2.gz CITQPTZULCAEGR-SFYZADRCSA-N 0 0 189.255 0.851 10 0 ACAERN C[C@H](C[C@@H]1CCCC(=O)N1)C(N)=O 215434912 573842581 /nfs/dbraw/zinc/84/25/81/573842581.db2.gz KNUTUBKBULTCEW-RQJHMYQMSA-N 0 0 184.239 0.167 10 0 ACAERN Cc1ccc(N(C)[C@@H]2CC[C@@H]2O)nn1 585297438 573842586 /nfs/dbraw/zinc/84/25/86/573842586.db2.gz DHYPPSKUSCUGLU-BDAKNGLRSA-N 0 0 193.250 0.745 10 0 ACAERN C[C@@H](C[C@H]1CCC(=O)NC1)C(N)=O 215435382 573842590 /nfs/dbraw/zinc/84/25/90/573842590.db2.gz BVVADPGLFCKEQS-NKWVEPMBSA-N 0 0 184.239 0.024 10 0 ACAERN CC[C@@H](C[C@@H]1CCNC(=O)C1)C(N)=O 215438442 573842601 /nfs/dbraw/zinc/84/26/01/573842601.db2.gz SOBODCGSRWXTCI-YUMQZZPRSA-N 0 0 198.266 0.414 10 0 ACAERN COC(=O)C[C@H]1CCC[C@H](CO)O1 393565187 573842667 /nfs/dbraw/zinc/84/26/67/573842667.db2.gz PQSRQMPLFIUJPJ-HTQZYQBOSA-N 0 0 188.223 0.480 10 0 ACAERN CN(c1ncccn1)[C@@H]1COC[C@@H]1F 585297000 573842695 /nfs/dbraw/zinc/84/26/95/573842695.db2.gz RQWJUBGASHPGPA-JGVFFNPUSA-N 0 0 197.213 0.650 10 0 ACAERN C[C@@H](CC(N)=O)[C@@H]1CCC(=O)NC1 215435490 573842734 /nfs/dbraw/zinc/84/27/34/573842734.db2.gz HNMVPNCXYPHIKU-NKWVEPMBSA-N 0 0 184.239 0.024 10 0 ACAERN NC(=O)C1([C@@H]2CCC(=O)NC2)CCC1 215437520 573842754 /nfs/dbraw/zinc/84/27/54/573842754.db2.gz YIKZSZOOLXMPOG-SSDOTTSWSA-N 0 0 196.250 0.168 10 0 ACAERN COCC(=O)Cn1cnc(C2CC2)n1 308450775 573842768 /nfs/dbraw/zinc/84/27/68/573842768.db2.gz BEQXXTXIPQRBKH-UHFFFAOYSA-N 0 0 195.222 0.371 10 0 ACAERN CC(C)C[C@@H]1C[C@@H](O)C(=O)N1 238158745 573842771 /nfs/dbraw/zinc/84/27/71/573842771.db2.gz ITGYRYZLWKCITB-RNFRBKRXSA-N 0 0 157.213 0.282 10 0 ACAERN CC[C@@H](C[C@H]1CCCNC1=O)C(N)=O 215438751 573842836 /nfs/dbraw/zinc/84/28/36/573842836.db2.gz NAQVOXQRQRGKOR-JGVFFNPUSA-N 0 0 198.266 0.414 10 0 ACAERN CC[C@H](C[C@@H]1CCNC(=O)C1)C(N)=O 215438487 573842843 /nfs/dbraw/zinc/84/28/43/573842843.db2.gz SOBODCGSRWXTCI-JGVFFNPUSA-N 0 0 198.266 0.414 10 0 ACAERN CC(C)[C@@H](C(N)=O)[C@@H]1CCNC(=O)C1 215439310 573842879 /nfs/dbraw/zinc/84/28/79/573842879.db2.gz DRUWOVKHLKSERP-VXNVDRBHSA-N 0 0 198.266 0.270 10 0 ACAERN CC[C@H](C[C@H]1CCCC(=O)N1)C(N)=O 215438182 573842961 /nfs/dbraw/zinc/84/29/61/573842961.db2.gz JGJQWTSPYUSUMF-HTQZYQBOSA-N 0 0 198.266 0.557 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCCN(C)C1 84347013 573842969 /nfs/dbraw/zinc/84/29/69/573842969.db2.gz QSWZNHNLEQPUSV-VIFPVBQESA-N 0 0 186.255 0.145 10 0 ACAERN CC1CCC([C@@H](O)C(N)=O)CC1 84339793 573842985 /nfs/dbraw/zinc/84/29/85/573842985.db2.gz UMOQLBVTRISCLT-KAVNDROISA-N 0 0 171.240 0.659 10 0 ACAERN CC(=O)[C@@H](O)[C@H](O)c1ccco1 238158419 573842997 /nfs/dbraw/zinc/84/29/97/573842997.db2.gz AFQQELOFESUGLZ-HTQZYQBOSA-N 0 0 170.164 0.263 10 0 ACAERN CC(C)[C@@H](O)Cn1nncc1[C@H](C)O 308450156 573843264 /nfs/dbraw/zinc/84/32/64/573843264.db2.gz BCRCRPYTZGSRTJ-CBAPKCEASA-N 0 0 199.254 0.348 10 0 ACAERN CC(C)[C@H](C(N)=O)[C@H]1CCCC(=O)N1 215438955 573843119 /nfs/dbraw/zinc/84/31/19/573843119.db2.gz HAMZLZTTXOXXGZ-APPZFPTMSA-N 0 0 198.266 0.413 10 0 ACAERN C[C@H](CC(N)=O)[C@H]1CCCC(=O)N1 215435210 573843126 /nfs/dbraw/zinc/84/31/26/573843126.db2.gz HUQYLCOYYSTOSA-RNFRBKRXSA-N 0 0 184.239 0.167 10 0 ACAERN CN1C(=O)NC(C)(C)C(C)(C)C1=O 125243269 573843133 /nfs/dbraw/zinc/84/31/33/573843133.db2.gz XKTPTVBWJZZBHR-UHFFFAOYSA-N 0 0 184.239 0.973 10 0 ACAERN CC(=O)C/C=C/[C@H](C)O 101079441 573843138 /nfs/dbraw/zinc/84/31/38/573843138.db2.gz JGVUOSJUGCVFEU-YUDCMIJISA-N 0 0 128.171 0.903 10 0 ACAERN CC(C)C[C@@H]1C(=O)O[C@H](C)[C@@H]1O 238157728 573843150 /nfs/dbraw/zinc/84/31/50/573843150.db2.gz RUAWUWNKFNIHRV-CSMHCCOUSA-N 0 0 172.224 0.955 10 0 ACAERN C[C@@H](CC(N)=O)[C@@H]1CCNC(=O)C1 215435881 573843157 /nfs/dbraw/zinc/84/31/57/573843157.db2.gz FNNCRHSIEZQTDE-NKWVEPMBSA-N 0 0 184.239 0.024 10 0 ACAERN C[C@@H](CC(N)=O)[C@@H]1CCCC(=O)N1 215435066 573843164 /nfs/dbraw/zinc/84/31/64/573843164.db2.gz HUQYLCOYYSTOSA-BQBZGAKWSA-N 0 0 184.239 0.167 10 0 ACAERN Cc1nnc(CNCc2c[nH]cn2)[nH]1 308757974 573843283 /nfs/dbraw/zinc/84/32/83/573843283.db2.gz WZQLGULXZRPNDB-UHFFFAOYSA-N 0 0 192.226 0.126 10 0 ACAERN CC(=O)OC[C@@H]1CC[C@@H](O)O1 238156266 573843284 /nfs/dbraw/zinc/84/32/84/573843284.db2.gz IHUMPBUOGQXQKT-BQBZGAKWSA-N 0 0 160.169 0.047 10 0 ACAERN CC(C)COc1cc(=O)[nH]c(=O)n1C 238157477 573843296 /nfs/dbraw/zinc/84/32/96/573843296.db2.gz ZGWOPDLCVNKBKS-UHFFFAOYSA-N 0 0 198.222 0.108 10 0 ACAERN COCC(=O)OC[C@@H]1CCO[C@@H]1C 308450398 573843297 /nfs/dbraw/zinc/84/32/97/573843297.db2.gz DCCGHSDSMDKYFA-SFYZADRCSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)/C=C\[C@H](C)CCO 214986720 573843317 /nfs/dbraw/zinc/84/33/17/573843317.db2.gz HYSBPFORJSFKPH-AVALRIAPSA-N 0 0 158.197 0.734 10 0 ACAERN CC(C)[C@@H](C(N)=O)[C@@H]1CCCNC1=O 215439522 573843328 /nfs/dbraw/zinc/84/33/28/573843328.db2.gz WNHGSQMCSBLGQP-JGVFFNPUSA-N 0 0 198.266 0.270 10 0 ACAERN COC[C@@H](C)C[C@H](C[NH3+])CC(=O)[O-] 78214159 573843372 /nfs/dbraw/zinc/84/33/72/573843372.db2.gz KNHVAHZLVNDEFH-YUMQZZPRSA-N 0 0 189.255 0.709 10 0 ACAERN C[C@@H](C[C@H]1CCCC(=O)N1)C(N)=O 215434961 573843373 /nfs/dbraw/zinc/84/33/73/573843373.db2.gz KNUTUBKBULTCEW-NKWVEPMBSA-N 0 0 184.239 0.167 10 0 ACAERN CN(c1ncccn1)[C@H]1COC[C@@H]1F 585297002 573843675 /nfs/dbraw/zinc/84/36/75/573843675.db2.gz RQWJUBGASHPGPA-YUMQZZPRSA-N 0 0 197.213 0.650 10 0 ACAERN CC[C@@H]1CC(=O)N(CC(N)=S)C1 87232036 573843412 /nfs/dbraw/zinc/84/34/12/573843412.db2.gz AWYZTMPGTIZQIS-ZCFIWIBFSA-N 0 0 186.280 0.531 10 0 ACAERN COc1ccn2c(CCO)nnc2c1 257887456 573843414 /nfs/dbraw/zinc/84/34/14/573843414.db2.gz WKAKVNVKHZYOSQ-UHFFFAOYSA-N 0 0 193.206 0.273 10 0 ACAERN Cc1nccc(-c2noc(C=O)n2)n1 125237616 573843419 /nfs/dbraw/zinc/84/34/19/573843419.db2.gz KGBHCMLVGIPXAS-UHFFFAOYSA-N 0 0 190.162 0.648 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(C)cc1O 258150582 573843426 /nfs/dbraw/zinc/84/34/26/573843426.db2.gz UATPYFUPTMOUFC-VIFPVBQESA-N 0 0 196.202 0.907 10 0 ACAERN C[C@@]1(CO)CCCCCS1(=O)=O 257887454 573843433 /nfs/dbraw/zinc/84/34/33/573843433.db2.gz WJZDDBKNGDHPSI-QMMMGPOBSA-N 0 0 192.280 0.726 10 0 ACAERN C[C@@H](CC(N)=O)[C@H]1CCC(=O)NC1 215435582 573843434 /nfs/dbraw/zinc/84/34/34/573843434.db2.gz HNMVPNCXYPHIKU-BQBZGAKWSA-N 0 0 184.239 0.024 10 0 ACAERN C[C@H](O)c1nc(-c2ccncn2)no1 125237857 573843458 /nfs/dbraw/zinc/84/34/58/573843458.db2.gz AWPPOVNYASVVJT-YFKPBYRVSA-N 0 0 192.178 0.580 10 0 ACAERN [NH3+]CCn1[n-]c2c(c1=O)CSCC2 257885653 573843459 /nfs/dbraw/zinc/84/34/59/573843459.db2.gz SREXYNIGGMJBJN-UHFFFAOYSA-N 0 0 199.279 0.337 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@@H](C)O)C1 87232139 573843929 /nfs/dbraw/zinc/84/39/29/573843929.db2.gz ZVTZCMKUXNYUGS-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN Cn1cc([C@]2(O)CCSC2)cn1 84344821 573843559 /nfs/dbraw/zinc/84/35/59/573843559.db2.gz NBBLNALLAOAGIJ-QMMMGPOBSA-N 0 0 184.264 0.745 10 0 ACAERN CN[C@H](Cc1ccco1)c1nc[nH]n1 131355623 573843562 /nfs/dbraw/zinc/84/35/62/573843562.db2.gz BIDSQBNXROEPLX-MRVPVSSYSA-N 0 0 192.222 0.901 10 0 ACAERN C[C@@H](C[C@@H]1CCNC(=O)C1)C(N)=O 215435690 573843567 /nfs/dbraw/zinc/84/35/67/573843567.db2.gz HLHXNGCYNRMUFM-BQBZGAKWSA-N 0 0 184.239 0.024 10 0 ACAERN C[C@@H]1CC[NH2+]C[C@]1(C)C(=O)[O-] 84311037 573843580 /nfs/dbraw/zinc/84/35/80/573843580.db2.gz SWCCDCALRXEYBR-SVRRBLITSA-N 0 0 157.213 0.707 10 0 ACAERN C[C@H](O)CCN1NC2(CC2)CC1=O 257887317 573843598 /nfs/dbraw/zinc/84/35/98/573843598.db2.gz MVTKBCXCPBTBFW-ZETCQYMHSA-N 0 0 184.239 0.027 10 0 ACAERN CC(C)[C@H](O)Cn1nncc1[C@@H](C)O 308450159 573843608 /nfs/dbraw/zinc/84/36/08/573843608.db2.gz BCRCRPYTZGSRTJ-VXNVDRBHSA-N 0 0 199.254 0.348 10 0 ACAERN C/C=C\CCNC(=O)c1cn(C)nn1 308450651 573843618 /nfs/dbraw/zinc/84/36/18/573843618.db2.gz CEMYMRYLKNNKPJ-ARJAWSKDSA-N 0 0 194.238 0.511 10 0 ACAERN Cn1c(N)nc(Cl)c2ncnc1-2 238536868 573843764 /nfs/dbraw/zinc/84/37/64/573843764.db2.gz FTBVWLRDBHUZCR-UHFFFAOYSA-N 0 0 183.602 0.551 10 0 ACAERN CC(C)CN1CC(=O)N(C)C1=O 125239337 573843770 /nfs/dbraw/zinc/84/37/70/573843770.db2.gz NKEDMPYKGFPIHC-UHFFFAOYSA-N 0 0 170.212 0.536 10 0 ACAERN CC(=O)[C@@H]1C=CC=CNC1=O 238160163 573843780 /nfs/dbraw/zinc/84/37/80/573843780.db2.gz KCMCTSAVTJIHPY-ZETCQYMHSA-N 0 0 151.165 0.391 10 0 ACAERN C[C@H](CC(N)=O)[C@@H]1CCC(=O)NC1 215435536 573843796 /nfs/dbraw/zinc/84/37/96/573843796.db2.gz HNMVPNCXYPHIKU-RNFRBKRXSA-N 0 0 184.239 0.024 10 0 ACAERN CCN1C(=O)N(C)C(=O)C[C@H]1C 125238028 573843800 /nfs/dbraw/zinc/84/38/00/573843800.db2.gz WMYTZABMEKLFAA-ZCFIWIBFSA-N 0 0 170.212 0.679 10 0 ACAERN C[NH2+][C@H](C)c1csc(CCO)n1 258150148 573843809 /nfs/dbraw/zinc/84/38/09/573843809.db2.gz QMJQUOJLMWKZAD-ZCFIWIBFSA-N 0 0 186.280 0.958 10 0 ACAERN CC(C)[C@@H](O)Cn1nncc1[C@@H](C)O 308450154 573843919 /nfs/dbraw/zinc/84/39/19/573843919.db2.gz BCRCRPYTZGSRTJ-APPZFPTMSA-N 0 0 199.254 0.348 10 0 ACAERN O=C1C[C@H](c2cccc(F)n2)CN1 238537180 573843856 /nfs/dbraw/zinc/84/38/56/573843856.db2.gz KCSNJFWEYQDUNU-LURJTMIESA-N 0 0 180.182 0.824 10 0 ACAERN FC(F)CNCc1ncccn1 147597976 573843920 /nfs/dbraw/zinc/84/39/20/573843920.db2.gz SJQZMPVDRNVISM-UHFFFAOYSA-N 0 0 173.166 0.831 10 0 ACAERN CN(c1ncccn1)[C@@H]1COC[C@H]1F 585296999 573843892 /nfs/dbraw/zinc/84/38/92/573843892.db2.gz RQWJUBGASHPGPA-HTQZYQBOSA-N 0 0 197.213 0.650 10 0 ACAERN CC[C@H]1CNC(=O)N(C)C1=O 125242339 573843894 /nfs/dbraw/zinc/84/38/94/573843894.db2.gz KHTAFBZJENOKRF-YFKPBYRVSA-N 0 0 156.185 0.194 10 0 ACAERN C/C=C/C(=O)N1CC(C)(O)C1 84352281 573845534 /nfs/dbraw/zinc/84/55/34/573845534.db2.gz BOHBSZKQPIQWLU-ONEGZZNKSA-N 0 0 155.197 0.156 10 0 ACAERN C[C@@]1(CNC(N)=S)CCCO1 87251931 573845666 /nfs/dbraw/zinc/84/56/66/573845666.db2.gz AKFXDOLNPPCZST-ZETCQYMHSA-N 0 0 174.269 0.389 10 0 ACAERN CN1C(=O)[C@H]2CCCCCN2C1=O 125239909 573844707 /nfs/dbraw/zinc/84/47/07/573844707.db2.gz HAWAPQIJQDNJMR-SSDOTTSWSA-N 0 0 182.223 0.823 10 0 ACAERN CC(=O)C1=CCCC1=O 238160192 573844722 /nfs/dbraw/zinc/84/47/22/573844722.db2.gz VGQXQLLPWLXUIT-LURJTMIESA-N 0 0 124.139 0.721 10 0 ACAERN CC(C)(CC(=O)C[NH3+])C(=O)[O-] 238159375 573844729 /nfs/dbraw/zinc/84/47/29/573844729.db2.gz MCJOBWQMLHMQEY-UHFFFAOYSA-N 0 0 159.185 0.015 10 0 ACAERN CCN1C[C@H](C)C(=O)N(C)C1=O 125238439 573844734 /nfs/dbraw/zinc/84/47/34/573844734.db2.gz VSUVIKCJOICFFO-LURJTMIESA-N 0 0 170.212 0.536 10 0 ACAERN O=C1NCC[C@H]1c1ccc(O)cc1 257888151 573845683 /nfs/dbraw/zinc/84/56/83/573845683.db2.gz MYISCFPNGFTKRE-VIFPVBQESA-N 0 0 177.203 0.996 10 0 ACAERN CC1=N[C@@H](CC(C)C)C(=O)NC1 238159853 573845684 /nfs/dbraw/zinc/84/56/84/573845684.db2.gz WLDSKHXEINKPLZ-QMMMGPOBSA-N 0 0 168.240 0.992 10 0 ACAERN CC1(O)CN(c2ccccn2)C1 84354939 573844847 /nfs/dbraw/zinc/84/48/47/573844847.db2.gz ISKSTELKUKPYFF-UHFFFAOYSA-N 0 0 164.208 0.653 10 0 ACAERN C[C@@H](O)c1nc(-c2ccncn2)no1 125238061 573844854 /nfs/dbraw/zinc/84/48/54/573844854.db2.gz AWPPOVNYASVVJT-RXMQYKEDSA-N 0 0 192.178 0.580 10 0 ACAERN COC(=O)[C@@H](CO)c1ccco1 258160437 573844861 /nfs/dbraw/zinc/84/48/61/573844861.db2.gz NMMOORCKAWSPPC-LURJTMIESA-N 0 0 170.164 0.529 10 0 ACAERN NOCc1cc(F)c2c(c1)OCCO2 258160400 573844873 /nfs/dbraw/zinc/84/48/73/573844873.db2.gz PKHQVQDRKTZOOT-UHFFFAOYSA-N 0 0 199.181 0.987 10 0 ACAERN CCN1C(=O)N(C)C(=O)C[C@@H]1C 125238260 573844882 /nfs/dbraw/zinc/84/48/82/573844882.db2.gz WMYTZABMEKLFAA-LURJTMIESA-N 0 0 170.212 0.679 10 0 ACAERN CC(=O)[C@@H]1C(=O)CCOC1(C)C 238159243 573844892 /nfs/dbraw/zinc/84/48/92/573844892.db2.gz NNJQLVGNCHBFHX-MRVPVSSYSA-N 0 0 170.208 0.960 10 0 ACAERN CC[C@@H]1CN(CCCO)C(=O)N1 259574115 573844928 /nfs/dbraw/zinc/84/49/28/573844928.db2.gz VHFWLNTXSNWWIG-SSDOTTSWSA-N 0 0 172.228 0.173 10 0 ACAERN CN1CCC[C@@H]1[C@]1(C(=O)[O-])CCC[NH2+]1 258160454 573844942 /nfs/dbraw/zinc/84/49/42/573844942.db2.gz NROIJQHYCUQKNR-SCZZXKLOSA-N 0 0 198.266 0.287 10 0 ACAERN CC(=O)c1nccnc1NC=N 238160528 573844945 /nfs/dbraw/zinc/84/49/45/573844945.db2.gz CHUSSMQLPROPBM-UHFFFAOYSA-N 0 0 164.168 0.698 10 0 ACAERN CC(=O)[C@@H]1C=CCC[C@@H]1C(N)=O 238160221 573844975 /nfs/dbraw/zinc/84/49/75/573844975.db2.gz OTWBOBZJRKJDBD-YUMQZZPRSA-N 0 0 167.208 0.643 10 0 ACAERN Cn1nnc2ccc3[nH]cnc3c21 238535799 573844980 /nfs/dbraw/zinc/84/49/80/573844980.db2.gz DHMMQNQOECAUKL-UHFFFAOYSA-N 0 0 173.179 0.845 10 0 ACAERN Cc1c(C(=O)[O-])n(C)oc1=[NH2+] 238536268 573845013 /nfs/dbraw/zinc/84/50/13/573845013.db2.gz QLYADVSMWSNJSO-UHFFFAOYSA-N 0 0 156.141 0.104 10 0 ACAERN CC[C@H]1CC(=O)N(CC(N)=S)C1 87232037 573845016 /nfs/dbraw/zinc/84/50/16/573845016.db2.gz AWYZTMPGTIZQIS-LURJTMIESA-N 0 0 186.280 0.531 10 0 ACAERN CC1(O)CN(C(=O)NC(C)(C)C)C1 84353691 573845022 /nfs/dbraw/zinc/84/50/22/573845022.db2.gz RSGIZTOEKVXQSR-UHFFFAOYSA-N 0 0 186.255 0.561 10 0 ACAERN Cn1c(N)nc2c(C=O)cccc21 238537080 573845071 /nfs/dbraw/zinc/84/50/71/573845071.db2.gz UZVAQDWYTYWGIZ-UHFFFAOYSA-N 0 0 175.191 0.968 10 0 ACAERN CN1C(=O)N[C@H]2CCCC[C@@H]2C1=O 125241037 573845104 /nfs/dbraw/zinc/84/51/04/573845104.db2.gz BHSXJSLGADWJQY-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN COCC[C@@H]1C[NH2+][C@](C)(C(=O)[O-])C1 258161267 573845112 /nfs/dbraw/zinc/84/51/12/573845112.db2.gz KXBWCPKUTRWARP-CBAPKCEASA-N 0 0 187.239 0.476 10 0 ACAERN CN(Cc1cocn1)[C@@H]1CC[C@H]1O 585297813 573845128 /nfs/dbraw/zinc/84/51/28/573845128.db2.gz KQNBDWGEAGEXBM-RKDXNWHRSA-N 0 0 182.223 0.630 10 0 ACAERN CN1C(=O)N[C@H]2CCCC[C@H]2C1=O 125240825 573845702 /nfs/dbraw/zinc/84/57/02/573845702.db2.gz BHSXJSLGADWJQY-RQJHMYQMSA-N 0 0 182.223 0.727 10 0 ACAERN NC(=O)C(=C1NCCN1)C1CCCC1 215444642 573845136 /nfs/dbraw/zinc/84/51/36/573845136.db2.gz KTNFYJRFAUXRLS-MRVPVSSYSA-N 0 0 195.266 0.280 10 0 ACAERN CN(Cc1cocn1)[C@@H]1CC[C@@H]1O 585297810 573845155 /nfs/dbraw/zinc/84/51/55/573845155.db2.gz KQNBDWGEAGEXBM-BDAKNGLRSA-N 0 0 182.223 0.630 10 0 ACAERN CC(C)n1cc(N)nc1CO 257887792 573845704 /nfs/dbraw/zinc/84/57/04/573845704.db2.gz LQGQMLGUMYQJFL-UHFFFAOYSA-N 0 0 155.201 0.539 10 0 ACAERN Nc1cnc(=O)[nH]c1CF 258516984 573845171 /nfs/dbraw/zinc/84/51/71/573845171.db2.gz LWTNMWATJLPCEP-UHFFFAOYSA-N 0 0 143.121 0.234 10 0 ACAERN COC(=O)c1[nH]c(=S)[nH]c1C 258159122 573845198 /nfs/dbraw/zinc/84/51/98/573845198.db2.gz QJZBTIOYPUQNGW-UHFFFAOYSA-N 0 0 172.209 0.793 10 0 ACAERN CC(C)C[C@@H](C)[C@@H](NN)c1nc[nH]n1 308451827 573845202 /nfs/dbraw/zinc/84/52/02/573845202.db2.gz COIHDZKHDPADTO-HTQZYQBOSA-N 0 0 197.286 0.991 10 0 ACAERN Nc1nncc(C2CCOCC2)n1 257888244 573845708 /nfs/dbraw/zinc/84/57/08/573845708.db2.gz NARWJMSOSPZZOV-UHFFFAOYSA-N 0 0 180.211 0.348 10 0 ACAERN CONC(=O)NCCOC(C)(C)C 308452374 573845235 /nfs/dbraw/zinc/84/52/35/573845235.db2.gz DWTAKAFNDFWCKM-UHFFFAOYSA-N 0 0 190.243 0.662 10 0 ACAERN CC(=O)N[C@@H]1CC(=O)N[C@H]1CC(C)C 238160234 573845238 /nfs/dbraw/zinc/84/52/38/573845238.db2.gz ABRXUEACUCVAHB-DTWKUNHWSA-N 0 0 198.266 0.426 10 0 ACAERN COC(=O)C=CNCc1nccn1C 308452789 573845285 /nfs/dbraw/zinc/84/52/85/573845285.db2.gz UNBWVXUHBGFFQC-ARJAWSKDSA-N 0 0 195.222 0.196 10 0 ACAERN CC(C)[C@@H]1C[C@@H]([C@@H](C)O)OC1=O 238160189 573845363 /nfs/dbraw/zinc/84/53/63/573845363.db2.gz RHZYFAQSUAJIFT-CSMHCCOUSA-N 0 0 172.224 0.955 10 0 ACAERN CN(C(=O)[C@@H]1CCCO1)[C@H]1CC[C@H]1O 585298358 573845714 /nfs/dbraw/zinc/84/57/14/573845714.db2.gz ULTLPITZOHPDJR-YIZRAAEISA-N 0 0 199.250 0.147 10 0 ACAERN CO[C@](C)(CN1CNCC1=O)C1CC1 308452915 573845415 /nfs/dbraw/zinc/84/54/15/573845415.db2.gz AOGOENLRPBFKOU-SNVBAGLBSA-N 0 0 198.266 0.191 10 0 ACAERN Cc1noc(CN(C)[C@@H]2CC[C@@H]2O)n1 585297719 573845517 /nfs/dbraw/zinc/84/55/17/573845517.db2.gz JJVOTUCGUQUIRN-SFYZADRCSA-N 0 0 197.238 0.333 10 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ACAERN CC(=O)N[C@H]1CC(=O)N[C@@H]1CC(C)C 238152960 573851520 /nfs/dbraw/zinc/85/15/20/573851520.db2.gz ABRXUEACUCVAHB-BDAKNGLRSA-N 0 0 198.266 0.426 10 0 ACAERN CC(=O)c1cn(CCO)nc1C 238152523 573851555 /nfs/dbraw/zinc/85/15/55/573851555.db2.gz ONIYEWOJZGMJOU-UHFFFAOYSA-N 0 0 168.196 0.386 10 0 ACAERN C[C@@H](CC(N)=O)C1CC1 101231709 573851567 /nfs/dbraw/zinc/85/15/67/573851567.db2.gz DMCSLWFGKHAOPA-YFKPBYRVSA-N 0 0 127.187 0.908 10 0 ACAERN CC(=O)[C@H](O)[C@H](O)CC(C)C 238151977 573851569 /nfs/dbraw/zinc/85/15/69/573851569.db2.gz LIKAHDBSSCCNHC-SFYZADRCSA-N 0 0 160.213 0.343 10 0 ACAERN CCC1(O)CN(C(=O)NC2CC2)C1 84358586 573851576 /nfs/dbraw/zinc/85/15/76/573851576.db2.gz GGVZOCFFLCXYLU-UHFFFAOYSA-N 0 0 184.239 0.315 10 0 ACAERN CC(=O)C(=O)N(C)C[C@@H]1CCCO1 308453809 573851588 /nfs/dbraw/zinc/85/15/88/573851588.db2.gz FGSBSIZVKPBSQE-QMMMGPOBSA-N 0 0 185.223 0.213 10 0 ACAERN CCn1ccnc1N1CC(C)(O)C1 84355752 573851655 /nfs/dbraw/zinc/85/16/55/573851655.db2.gz SMFYPTHTFQBUQU-UHFFFAOYSA-N 0 0 181.239 0.474 10 0 ACAERN O[C@H]1CC[C@@H]1NCc1cocn1 585297884 573851660 /nfs/dbraw/zinc/85/16/60/573851660.db2.gz LPWLIFHHPDPGLZ-YUMQZZPRSA-N 0 0 168.196 0.288 10 0 ACAERN CN1CCC[C@H]1n1cnc(=O)c(N)c1 257889892 573851674 /nfs/dbraw/zinc/85/16/74/573851674.db2.gz KYCCTAONBTTYQM-MRVPVSSYSA-N 0 0 194.238 0.050 10 0 ACAERN F[C@@H]1COC[C@@H]1NCc1cocn1 585298056 573851719 /nfs/dbraw/zinc/85/17/19/573851719.db2.gz OOYMURHWUZQATQ-SFYZADRCSA-N 0 0 186.186 0.501 10 0 ACAERN C[C@@]1(CN2CC(=O)CC2=O)CCCO1 87254418 573851750 /nfs/dbraw/zinc/85/17/50/573851750.db2.gz AKZDUFXHLXBCMB-JTQLQIEISA-N 0 0 197.234 0.357 10 0 ACAERN Cc1cc2n(c(=O)n1)CCCN2 238539481 573851759 /nfs/dbraw/zinc/85/17/59/573851759.db2.gz FSIOSFRYAVAGPB-UHFFFAOYSA-N 0 0 165.196 0.718 10 0 ACAERN Cc1cncc(C[C@@](C)([NH3+])C(=O)[O-])c1 238541541 573851765 /nfs/dbraw/zinc/85/17/65/573851765.db2.gz LKBHAEOBGIDFSL-SNVBAGLBSA-N 0 0 194.234 0.735 10 0 ACAERN C[C@]1(CN2C[C@H](O)CC2=O)CCCO1 87259579 573851779 /nfs/dbraw/zinc/85/17/79/573851779.db2.gz ZNCUJGWVZSISOA-PSASIEDQSA-N 0 0 199.250 0.149 10 0 ACAERN Cc1cc(O)cc([C@H]([NH3+])C(=O)[O-])c1F 258154451 573851793 /nfs/dbraw/zinc/85/17/93/573851793.db2.gz PASISKLVRVNLGZ-QMMMGPOBSA-N 0 0 199.181 0.924 10 0 ACAERN Cc1ocnc1CN[C@H]1CC[C@@H]1O 585298051 573851808 /nfs/dbraw/zinc/85/18/08/573851808.db2.gz OMJUWRTXKALBGO-CBAPKCEASA-N 0 0 182.223 0.596 10 0 ACAERN CCC[C@H](O)/C=C\C(=O)OC 213768562 573851809 /nfs/dbraw/zinc/85/18/09/573851809.db2.gz NDKPTQNRFWJELN-RBSILHGTSA-N 0 0 158.197 0.877 10 0 ACAERN Cc1nc(CN(C)C)cn1C 258154169 573851826 /nfs/dbraw/zinc/85/18/26/573851826.db2.gz LKNOLBYHUWGYEJ-UHFFFAOYSA-N 0 0 153.229 0.790 10 0 ACAERN CCC1(O)CN(c2nncs2)C1 84359000 573851855 /nfs/dbraw/zinc/85/18/55/573851855.db2.gz KRJWHMAOOQMULW-UHFFFAOYSA-N 0 0 185.252 0.499 10 0 ACAERN COC(=O)[C@H](C)OC1CCOCC1 43626275 573851859 /nfs/dbraw/zinc/85/18/59/573851859.db2.gz LUOQOWYODJHPIH-ZETCQYMHSA-N 0 0 188.223 0.744 10 0 ACAERN CC1(O)CN(CCc2cccnc2)C1 84357370 573851879 /nfs/dbraw/zinc/85/18/79/573851879.db2.gz OBCCUNHWDSEMID-UHFFFAOYSA-N 0 0 192.262 0.691 10 0 ACAERN CC(=O)c1ccn(C=O)c1 238151312 573851885 /nfs/dbraw/zinc/85/18/85/573851885.db2.gz HTMFKXHEPQDHSO-UHFFFAOYSA-N 0 0 137.138 0.729 10 0 ACAERN CCC[C@@H](CCO)N1C(=O)C=CC1=O 716815269 573851887 /nfs/dbraw/zinc/85/18/87/573851887.db2.gz OWBHJPIBLNLHLR-QMMMGPOBSA-N 0 0 197.234 0.463 10 0 ACAERN Cc1ccnc(N[C@@H]2COC[C@@H]2F)n1 585297823 573851914 /nfs/dbraw/zinc/85/19/14/573851914.db2.gz KUXFEHFKAXEDNJ-JGVFFNPUSA-N 0 0 197.213 0.934 10 0 ACAERN Cc1cc2c(cc1C(N)=O)OCO2 259212531 573851940 /nfs/dbraw/zinc/85/19/40/573851940.db2.gz NVXSWQYKNBNKJC-UHFFFAOYSA-N 0 0 179.175 0.823 10 0 ACAERN COCCO[C@@H](C)C(=O)OC 43625657 573851949 /nfs/dbraw/zinc/85/19/49/573851949.db2.gz HADWKQHUEYQKIO-LURJTMIESA-N 0 0 162.185 0.211 10 0 ACAERN Cc1ccn([C@@H]2CC[C@H]2O)n1 585298828 573851959 /nfs/dbraw/zinc/85/19/59/573851959.db2.gz MHSYIUHDEOAYBG-HTQZYQBOSA-N 0 0 152.197 0.887 10 0 ACAERN CNC(=O)NC[C@@H]1CCC[C@@H]1CO 125264731 573851966 /nfs/dbraw/zinc/85/19/66/573851966.db2.gz MQEXPUXRZJFBKH-JGVFFNPUSA-N 0 0 186.255 0.324 10 0 ACAERN OCC(F)(F)[C@@H]1CCOC1 258436947 573851977 /nfs/dbraw/zinc/85/19/77/573851977.db2.gz DOVCUHBIRGGLEI-RXMQYKEDSA-N 0 0 152.140 0.651 10 0 ACAERN CCc1noc(CN2CC(C)(O)C2)n1 84357067 573851982 /nfs/dbraw/zinc/85/19/82/573851982.db2.gz BEBVZFIPDXHOEH-UHFFFAOYSA-N 0 0 197.238 0.199 10 0 ACAERN C[C@@H]1CCC[C@@H](C)N1NC(N)=O 79520535 573851986 /nfs/dbraw/zinc/85/19/86/573851986.db2.gz UCSJLAXOEZULOQ-RNFRBKRXSA-N 0 0 171.244 0.833 10 0 ACAERN Cc1ocnc1CN[C@H]1CC[C@H]1O 585298052 573852048 /nfs/dbraw/zinc/85/20/48/573852048.db2.gz OMJUWRTXKALBGO-IONNQARKSA-N 0 0 182.223 0.596 10 0 ACAERN C[C@@]1(CN2CCC(=O)C2=O)CCCO1 87254412 573851998 /nfs/dbraw/zinc/85/19/98/573851998.db2.gz MRGXBOUZHADITG-JTQLQIEISA-N 0 0 197.234 0.357 10 0 ACAERN Cn1ccc(CN[C@@H]2COC[C@H]2F)n1 585297994 573852010 /nfs/dbraw/zinc/85/20/10/573852010.db2.gz NPGNGGIBAVWOHN-RKDXNWHRSA-N 0 0 199.229 0.247 10 0 ACAERN COCOC(=O)c1cnc(C)cn1 308455442 573852012 /nfs/dbraw/zinc/85/20/12/573852012.db2.gz FWYLKZOBRKXAJA-UHFFFAOYSA-N 0 0 182.179 0.546 10 0 ACAERN CC(C)C[C@@H](CO)[NH2+][C@H](C)C(=O)[O-] 43627621 573852020 /nfs/dbraw/zinc/85/20/20/573852020.db2.gz VIRCZMCJYUBONM-SFYZADRCSA-N 0 0 189.255 0.456 10 0 ACAERN C=CC(=O)N1CC(O)(CC)C1 84358194 573852025 /nfs/dbraw/zinc/85/20/25/573852025.db2.gz QZGGHVIOTVKONL-UHFFFAOYSA-N 0 0 155.197 0.156 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cc(F)ccc1C=O 258155371 573852051 /nfs/dbraw/zinc/85/20/51/573852051.db2.gz UMCOTXYUBDPQME-QMMMGPOBSA-N 0 0 197.165 0.723 10 0 ACAERN O=C1CN2c3ccccc3C[C@H]2CN1 258154287 573852078 /nfs/dbraw/zinc/85/20/78/573852078.db2.gz NKGUXPKMRGVYCH-VIFPVBQESA-N 0 0 188.230 0.548 10 0 ACAERN CNC(=O)N1CCCC[C@@H]1CO 125259406 573852081 /nfs/dbraw/zinc/85/20/81/573852081.db2.gz ZWGQMFKROVQCTE-SSDOTTSWSA-N 0 0 172.228 0.173 10 0 ACAERN C/C=C\C(=O)N(C)[C@@H](C)C(=O)OC 308451734 573852653 /nfs/dbraw/zinc/85/26/53/573852653.db2.gz DRGKPSIMQWYDHE-RBSILHGTSA-N 0 0 185.223 0.582 10 0 ACAERN CNC(=O)NC[C@@H]1CCC[C@H]1CO 125265201 573852102 /nfs/dbraw/zinc/85/21/02/573852102.db2.gz MQEXPUXRZJFBKH-YUMQZZPRSA-N 0 0 186.255 0.324 10 0 ACAERN CC(=O)c1cnn(C2CN(C)C2)c1 257889308 573852106 /nfs/dbraw/zinc/85/21/06/573852106.db2.gz NCGVSNFZKHXNRP-UHFFFAOYSA-N 0 0 179.223 0.572 10 0 ACAERN CNC(=O)N1CCCC[C@H]1CO 125259594 573852139 /nfs/dbraw/zinc/85/21/39/573852139.db2.gz ZWGQMFKROVQCTE-ZETCQYMHSA-N 0 0 172.228 0.173 10 0 ACAERN CS(=O)(=O)C[C@H](CO)C1CCC1 258153817 573852158 /nfs/dbraw/zinc/85/21/58/573852158.db2.gz HJOIPUAJKPGLLX-QMMMGPOBSA-N 0 0 192.280 0.440 10 0 ACAERN CCc1nc(CN2CC(C)(O)C2)no1 84357750 573852171 /nfs/dbraw/zinc/85/21/71/573852171.db2.gz XVDFHSZTPNLDQZ-UHFFFAOYSA-N 0 0 197.238 0.199 10 0 ACAERN COC(=O)C[C@H](NN)c1ccccc1 308454344 573852175 /nfs/dbraw/zinc/85/21/75/573852175.db2.gz JKXOIOJSPYYUSX-VIFPVBQESA-N 0 0 194.234 0.754 10 0 ACAERN O=Cc1nc([C@H]2CCCCN2)no1 258153960 573852197 /nfs/dbraw/zinc/85/21/97/573852197.db2.gz WIQIROXKRAVQAZ-ZCFIWIBFSA-N 0 0 181.195 0.697 10 0 ACAERN C[C@H](O)CN(CCO)c1ccccn1 308454065 573852200 /nfs/dbraw/zinc/85/22/00/573852200.db2.gz CQRDCLGYHOMIBZ-VIFPVBQESA-N 0 0 196.250 0.261 10 0 ACAERN CCOC[C@@H](O)CCCO 101241540 573852221 /nfs/dbraw/zinc/85/22/21/573852221.db2.gz QTEJNUXNRFQNAO-ZETCQYMHSA-N 0 0 148.202 0.156 10 0 ACAERN CC/C=C(\C)C(=O)N[C@H](C)C(N)=O 308454523 573852227 /nfs/dbraw/zinc/85/22/27/573852227.db2.gz FRNGRHWACMKRRB-WEWAHIQMSA-N 0 0 184.239 0.333 10 0 ACAERN C[C@H]1CCC[C@H](C)N1NC(N)=O 79520532 573852247 /nfs/dbraw/zinc/85/22/47/573852247.db2.gz UCSJLAXOEZULOQ-BQBZGAKWSA-N 0 0 171.244 0.833 10 0 ACAERN CCC[C@@H](O)/C=C\C(=O)OC 213768664 573852263 /nfs/dbraw/zinc/85/22/63/573852263.db2.gz NDKPTQNRFWJELN-KXTMECRCSA-N 0 0 158.197 0.877 10 0 ACAERN C[C@@]1(CN2CC(=O)NC2=O)CCCO1 87260292 573852271 /nfs/dbraw/zinc/85/22/71/573852271.db2.gz MRSNNABDPJIINH-VIFPVBQESA-N 0 0 198.222 0.107 10 0 ACAERN O=C1COC[C@H](c2cccc(F)n2)N1 238539432 573852276 /nfs/dbraw/zinc/85/22/76/573852276.db2.gz GYZOHZGUFSMXKR-SSDOTTSWSA-N 0 0 196.181 0.408 10 0 ACAERN [NH3+]CC[C@@H]1CC[C@@H]1C(=O)[O-] 258437131 573852288 /nfs/dbraw/zinc/85/22/88/573852288.db2.gz DRQRQOZXQBUAHD-WDSKDSINSA-N 0 0 143.186 0.446 10 0 ACAERN CN1CCC[C@@H]1n1cnc(=O)c(N)c1 257889894 573852299 /nfs/dbraw/zinc/85/22/99/573852299.db2.gz KYCCTAONBTTYQM-QMMMGPOBSA-N 0 0 194.238 0.050 10 0 ACAERN CC(C)CC1(O)COC1 84327330 573852305 /nfs/dbraw/zinc/85/23/05/573852305.db2.gz CTRRIXCKTVCPFD-UHFFFAOYSA-N 0 0 130.187 0.794 10 0 ACAERN Cc1ocnc1CN[C@@H]1CC[C@H]1O 585298053 573852657 /nfs/dbraw/zinc/85/26/57/573852657.db2.gz OMJUWRTXKALBGO-VXNVDRBHSA-N 0 0 182.223 0.596 10 0 ACAERN F[C@@H]1COC[C@H]1Nc1cnsn1 585297957 573852336 /nfs/dbraw/zinc/85/23/36/573852336.db2.gz NEOXGNCGPUDONZ-RFZPGFLSSA-N 0 0 189.215 0.687 10 0 ACAERN CCc1onc(N)c1C(=O)OC 258437020 573852660 /nfs/dbraw/zinc/85/26/60/573852660.db2.gz DQHLPLQOMQLWRB-UHFFFAOYSA-N 0 0 170.168 0.606 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@H]1c1cccc(O)c1 257888687 573852358 /nfs/dbraw/zinc/85/23/58/573852358.db2.gz WSLILXDDRVANDK-IUCAKERBSA-N 0 0 193.202 0.737 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]1c1cccc(O)c1 257888680 573852374 /nfs/dbraw/zinc/85/23/74/573852374.db2.gz WSLILXDDRVANDK-BDAKNGLRSA-N 0 0 193.202 0.737 10 0 ACAERN COC(=O)[C@H](C)NCCc1ccco1 43627410 573852662 /nfs/dbraw/zinc/85/26/62/573852662.db2.gz GEHSLLOMFMCZAM-QMMMGPOBSA-N 0 0 197.234 0.973 10 0 ACAERN CCc1nn(C)c2c1NCCN2 87260574 573852383 /nfs/dbraw/zinc/85/23/83/573852383.db2.gz GFNMADUVZSHNNH-UHFFFAOYSA-N 0 0 166.228 0.820 10 0 ACAERN CCC1(O)CN(c2ncns2)C1 84358958 573852391 /nfs/dbraw/zinc/85/23/91/573852391.db2.gz XANGUIFDFBKMOV-UHFFFAOYSA-N 0 0 185.252 0.499 10 0 ACAERN CCC1(O)CN(c2nnc(C)s2)C1 84358928 573852441 /nfs/dbraw/zinc/85/24/41/573852441.db2.gz NPKJEXXSJMTMTG-UHFFFAOYSA-N 0 0 199.279 0.808 10 0 ACAERN CCCN(CCO)[C@H](C)C(=O)OC 43628803 573852443 /nfs/dbraw/zinc/85/24/43/573852443.db2.gz ARHIYVJVCVSBGH-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN C[C@H](C(=O)[O-])[N@H+](C)CCC(N)=S 43628594 573852489 /nfs/dbraw/zinc/85/24/89/573852489.db2.gz JTYWDXUBNIDRCM-RXMQYKEDSA-N 0 0 190.268 0.068 10 0 ACAERN CC1(O)CN(CCc2ccccn2)C1 84357211 573852564 /nfs/dbraw/zinc/85/25/64/573852564.db2.gz GYGOUHLZUSWMCC-UHFFFAOYSA-N 0 0 192.262 0.691 10 0 ACAERN F[C@H]1COC[C@H]1Nc1cnsn1 585297956 573852566 /nfs/dbraw/zinc/85/25/66/573852566.db2.gz NEOXGNCGPUDONZ-CRCLSJGQSA-N 0 0 189.215 0.687 10 0 ACAERN Cc1nc2c(cc1N)CCO2 238541456 573852582 /nfs/dbraw/zinc/85/25/82/573852582.db2.gz UBTKXTHARMJQDW-UHFFFAOYSA-N 0 0 150.181 0.907 10 0 ACAERN O=C1C[C@@H](c2cccc(F)n2)CN1 238539097 573852600 /nfs/dbraw/zinc/85/26/00/573852600.db2.gz KCSNJFWEYQDUNU-ZCFIWIBFSA-N 0 0 180.182 0.824 10 0 ACAERN CC1(C)OC(=O)C[C@H]1c1c[nH]c(=O)[nH]1 238166351 573852608 /nfs/dbraw/zinc/85/26/08/573852608.db2.gz FJVROSADZHELOD-YFKPBYRVSA-N 0 0 196.206 0.512 10 0 ACAERN CC(C)C[C@@H]1CN=NC(=S)N1 238154201 573852633 /nfs/dbraw/zinc/85/26/33/573852633.db2.gz GEKZQTMUGLDSMJ-ZCFIWIBFSA-N 0 0 171.269 0.865 10 0 ACAERN COC(=O)[C@@H](C)NCCc1ccco1 43627413 573854464 /nfs/dbraw/zinc/85/44/64/573854464.db2.gz GEHSLLOMFMCZAM-MRVPVSSYSA-N 0 0 197.234 0.973 10 0 ACAERN C[C@@H](Oc1ccccc1C[NH3+])C(=O)[O-] 43623356 573853427 /nfs/dbraw/zinc/85/34/27/573853427.db2.gz RBBHXZJLMRYABK-SSDOTTSWSA-N 0 0 195.218 0.997 10 0 ACAERN CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]21 257888663 573853453 /nfs/dbraw/zinc/85/34/53/573853453.db2.gz TYQKWXIAURYFIX-BWZBUEFSSA-N 0 0 199.250 0.844 10 0 ACAERN Nc1cc(CNC2CC2)no1 257888829 573853463 /nfs/dbraw/zinc/85/34/63/573853463.db2.gz IQELJUCCOAGHSV-UHFFFAOYSA-N 0 0 153.185 0.509 10 0 ACAERN CCC1(O)CN(CC(F)F)C1 84359400 573853466 /nfs/dbraw/zinc/85/34/66/573853466.db2.gz JWZTVJZXTPADME-UHFFFAOYSA-N 0 0 165.183 0.708 10 0 ACAERN CNC(=O)N1CC(O)(C(C)C)C1 125267313 573853478 /nfs/dbraw/zinc/85/34/78/573853478.db2.gz BEYWSFQTSRMCTG-UHFFFAOYSA-N 0 0 172.228 0.029 10 0 ACAERN CC(C)Nc1nc(N)c(N=O)c(=O)[nH]1 238166430 573853479 /nfs/dbraw/zinc/85/34/79/573853479.db2.gz LHBNTZWSMVSWPZ-UHFFFAOYSA-N 0 0 197.198 0.570 10 0 ACAERN NC(=O)C1=NNC[C@H]1c1ccco1 238539212 573853501 /nfs/dbraw/zinc/85/35/01/573853501.db2.gz DIWUJXLHRCDFFO-CAHLUQPWSA-N 0 0 179.179 0.683 10 0 ACAERN Cc1c(O)ccc(O)c1CO 238539426 573853516 /nfs/dbraw/zinc/85/35/16/573853516.db2.gz KYIRLBJWBIZSHR-UHFFFAOYSA-N 0 0 154.165 0.899 10 0 ACAERN COC[C@@H](C)N1CC(C)(O)C1 84356882 573853518 /nfs/dbraw/zinc/85/35/18/573853518.db2.gz LFUBMEPPFIFEEQ-SSDOTTSWSA-N 0 0 159.229 0.088 10 0 ACAERN Cc1ccn([C@H]2CC[C@@H]2O)n1 585298831 573853572 /nfs/dbraw/zinc/85/35/72/573853572.db2.gz MHSYIUHDEOAYBG-YUMQZZPRSA-N 0 0 152.197 0.887 10 0 ACAERN CC1(C)OC(=O)C[C@@H]1CO 238165851 573853575 /nfs/dbraw/zinc/85/35/75/573853575.db2.gz TUENLDGUZAHCSH-RXMQYKEDSA-N 0 0 144.170 0.320 10 0 ACAERN Cn1c([Si](C)(C)C)cnc1C=O 238530688 573853586 /nfs/dbraw/zinc/85/35/86/573853586.db2.gz XRZXSKNARJLDEO-UHFFFAOYSA-N 0 0 182.299 0.778 10 0 ACAERN CC1(O)CN(C/C=C/Cl)C1 84357756 573853593 /nfs/dbraw/zinc/85/35/93/573853593.db2.gz CGGWDAPEUKGBJK-NSCUHMNNSA-N 0 0 161.632 0.806 10 0 ACAERN CONC(=O)Cc1ccncc1 109497190 573853595 /nfs/dbraw/zinc/85/35/95/573853595.db2.gz BJTGUGVXXBGFQA-UHFFFAOYSA-N 0 0 166.180 0.302 10 0 ACAERN CC1(O)CN(Cc2ncccn2)C1 84357362 573853615 /nfs/dbraw/zinc/85/36/15/573853615.db2.gz RCCMLULZYUCOJX-UHFFFAOYSA-N 0 0 179.223 0.043 10 0 ACAERN CCc1nnc(CN2CC(C)(O)C2)o1 84356504 573853631 /nfs/dbraw/zinc/85/36/31/573853631.db2.gz ZEHFQUHZTFBUQF-UHFFFAOYSA-N 0 0 197.238 0.199 10 0 ACAERN Cc1ccn(CC2(O)CCOCC2)n1 585298947 573853632 /nfs/dbraw/zinc/85/36/32/573853632.db2.gz VOXTUTZLDWMTQV-UHFFFAOYSA-N 0 0 196.250 0.733 10 0 ACAERN C[C@@]1(Cn2cncc2C[NH3+])CCCO1 87260255 573853637 /nfs/dbraw/zinc/85/36/37/573853637.db2.gz JXRYZGLWYDPFEZ-JTQLQIEISA-N 0 0 195.266 0.911 10 0 ACAERN O=C1C[C@]2(CCSC2)ON1 258437086 573853658 /nfs/dbraw/zinc/85/36/58/573853658.db2.gz DRCSOJYNUFTPQH-LURJTMIESA-N 0 0 159.210 0.314 10 0 ACAERN NC(=O)CCc1ccc(O)cc1F 238539790 573853691 /nfs/dbraw/zinc/85/36/91/573853691.db2.gz FVTBUBZLDNXGJA-UHFFFAOYSA-N 0 0 183.182 0.949 10 0 ACAERN N#CN1C(=O)Cc2cc(N)ccc21 259213019 573853705 /nfs/dbraw/zinc/85/37/05/573853705.db2.gz AFRPHTLBHXOEGM-UHFFFAOYSA-N 0 0 173.175 0.639 10 0 ACAERN CC(C)OC(=O)CN1CC(C)(O)C1 84357453 573853717 /nfs/dbraw/zinc/85/37/17/573853717.db2.gz XVVVHHNFCQCPMF-UHFFFAOYSA-N 0 0 187.239 0.005 10 0 ACAERN CC(C)C[C@H]1NC(=S)CNC1=O 238154053 573853726 /nfs/dbraw/zinc/85/37/26/573853726.db2.gz YHAKJUACTGWLGB-ZCFIWIBFSA-N 0 0 186.280 0.448 10 0 ACAERN COC[C@H](C)N1CC(C)(O)C1 84356880 573853732 /nfs/dbraw/zinc/85/37/32/573853732.db2.gz LFUBMEPPFIFEEQ-ZETCQYMHSA-N 0 0 159.229 0.088 10 0 ACAERN CC[C@H](C)C1(O)COC1 84327334 573853750 /nfs/dbraw/zinc/85/37/50/573853750.db2.gz MYKRPMQLNXDPPM-LURJTMIESA-N 0 0 130.187 0.794 10 0 ACAERN CO[C@H](C)CNc1nc(N)ncc1C 224723775 573853824 /nfs/dbraw/zinc/85/38/24/573853824.db2.gz DLRCVQMSMJMOKW-SSDOTTSWSA-N 0 0 196.254 0.814 10 0 ACAERN COC(=O)[C@H](C)OCCOC(C)C 43625719 573853833 /nfs/dbraw/zinc/85/38/33/573853833.db2.gz XPBBEULHWFZJIZ-QMMMGPOBSA-N 0 0 190.239 0.990 10 0 ACAERN COC(=O)CCCN1CC(C)(O)C1 84357114 573853855 /nfs/dbraw/zinc/85/38/55/573853855.db2.gz LMYPNVNZPBULBY-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN CC(C)(C)[C@]1(O)C=CC(=O)N1 238166003 573853870 /nfs/dbraw/zinc/85/38/70/573853870.db2.gz ZIXUDHQPWOTPFB-MRVPVSSYSA-N 0 0 155.197 0.407 10 0 ACAERN Cc1cc(O)cc([C@@H]([NH3+])C(=O)[O-])c1F 258154449 573853876 /nfs/dbraw/zinc/85/38/76/573853876.db2.gz PASISKLVRVNLGZ-MRVPVSSYSA-N 0 0 199.181 0.924 10 0 ACAERN COC(=O)[C@@H](C)NCc1nc(C)no1 43627351 573853885 /nfs/dbraw/zinc/85/38/85/573853885.db2.gz JZMYUBXNYLDDDP-RXMQYKEDSA-N 0 0 199.210 0.029 10 0 ACAERN C[C@@]1(CNc2n[nH]c(N)n2)CCCO1 87260272 573853892 /nfs/dbraw/zinc/85/38/92/573853892.db2.gz YLFZZNRBJYOAQV-QMMMGPOBSA-N 0 0 197.242 0.368 10 0 ACAERN CCC1(O)C[NH+](C[C@@H](C)C(=O)[O-])C1 84359667 573853900 /nfs/dbraw/zinc/85/39/00/573853900.db2.gz KPVNILSNUUHAGP-SSDOTTSWSA-N 0 0 187.239 0.164 10 0 ACAERN Cc1cccc(N2CC(C)(O)C2)n1 84355527 573853919 /nfs/dbraw/zinc/85/39/19/573853919.db2.gz WAYKSYUSZBBPEC-UHFFFAOYSA-N 0 0 178.235 0.961 10 0 ACAERN CC1(C)CCN(c2n[nH]c(N)n2)C1 87260267 573853932 /nfs/dbraw/zinc/85/39/32/573853932.db2.gz ICVJCCDFYFXGFK-UHFFFAOYSA-N 0 0 181.243 0.623 10 0 ACAERN CC1=CCNC(=O)C1 101233212 573853941 /nfs/dbraw/zinc/85/39/41/573853941.db2.gz VVQSYDQNTWBJNS-UHFFFAOYSA-N 0 0 111.144 0.453 10 0 ACAERN Cc1ocnc1CN[C@@H]1CC[C@@H]1O 585298050 573853949 /nfs/dbraw/zinc/85/39/49/573853949.db2.gz OMJUWRTXKALBGO-APPZFPTMSA-N 0 0 182.223 0.596 10 0 ACAERN OCC(F)(F)[C@H]1CCOC1 258436949 573853952 /nfs/dbraw/zinc/85/39/52/573853952.db2.gz DOVCUHBIRGGLEI-YFKPBYRVSA-N 0 0 152.140 0.651 10 0 ACAERN CCCN(CCO)[C@@H](C)C(=O)OC 43628801 573853965 /nfs/dbraw/zinc/85/39/65/573853965.db2.gz ARHIYVJVCVSBGH-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN CC(C)[C@@H]1NC(=O)O[C@H]1C(C)(C)O 238165976 573853971 /nfs/dbraw/zinc/85/39/71/573853971.db2.gz BODOBRPXFNDJOE-NKWVEPMBSA-N 0 0 187.239 0.890 10 0 ACAERN Cc1[nH]c(C(N)=O)nc1C(C)C 258517178 573854499 /nfs/dbraw/zinc/85/44/99/573854499.db2.gz GRISPBVFURYSMD-UHFFFAOYSA-N 0 0 167.212 0.940 10 0 ACAERN CC[C@H](C)Cc1nnc2n1CCNC2 101218789 573853996 /nfs/dbraw/zinc/85/39/96/573853996.db2.gz BCUMDUVTHVYBMW-QMMMGPOBSA-N 0 0 194.282 0.970 10 0 ACAERN C/C=C/CN1CC(C)(O)C1 84357543 573854017 /nfs/dbraw/zinc/85/40/17/573854017.db2.gz FCELXZNJTVRBHF-ONEGZZNKSA-N 0 0 141.214 0.629 10 0 ACAERN CCn1cc(N)cc1C(=O)OCCO 41102591 573854031 /nfs/dbraw/zinc/85/40/31/573854031.db2.gz FUPLCRRZTPRBED-UHFFFAOYSA-N 0 0 198.222 0.239 10 0 ACAERN C[C@@]1(CN2C[C@H](O)CC2=O)CCCO1 87259580 573854037 /nfs/dbraw/zinc/85/40/37/573854037.db2.gz ZNCUJGWVZSISOA-SCZZXKLOSA-N 0 0 199.250 0.149 10 0 ACAERN O=C1C[C@@]2(CCSC2)ON1 258437089 573854055 /nfs/dbraw/zinc/85/40/55/573854055.db2.gz DRCSOJYNUFTPQH-ZCFIWIBFSA-N 0 0 159.210 0.314 10 0 ACAERN Cc1nc(-c2ncn(C)n2)ccc1N 714758979 573854078 /nfs/dbraw/zinc/85/40/78/573854078.db2.gz NZDHZLMTSPLFII-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC1(C)CC[N@H+](C[C@H](N)C(=O)[O-])C1 87256635 573854108 /nfs/dbraw/zinc/85/41/08/573854108.db2.gz KGYMLKIOOYXLEX-ZETCQYMHSA-N 0 0 186.255 0.130 10 0 ACAERN COC[C@@H](C)[C@H](C)C(=O)N(C)OC 308453828 573854113 /nfs/dbraw/zinc/85/41/13/573854113.db2.gz FHJMFUAHLROMDW-SFYZADRCSA-N 0 0 189.255 0.925 10 0 ACAERN Nc1ccccc1[C@H]1NCCC1=O 257889310 573854126 /nfs/dbraw/zinc/85/41/26/573854126.db2.gz NCGYRRYCUBKZHM-SNVBAGLBSA-N 0 0 176.219 0.872 10 0 ACAERN CC(C)NC(=O)[C@@H]1N=CO[C@H]1C 238153820 573854128 /nfs/dbraw/zinc/85/41/28/573854128.db2.gz KJVCVUIENVJNRQ-NKWVEPMBSA-N 0 0 170.212 0.327 10 0 ACAERN Cn1nc(N)nc1N1CCCCCC1 238542915 573854436 /nfs/dbraw/zinc/85/44/36/573854436.db2.gz QMOAXQCFBVZQQD-UHFFFAOYSA-N 0 0 195.270 0.778 10 0 ACAERN CO[C@@H](C)CNc1nc(N)ncc1C 224723730 573854165 /nfs/dbraw/zinc/85/41/65/573854165.db2.gz DLRCVQMSMJMOKW-ZETCQYMHSA-N 0 0 196.254 0.814 10 0 ACAERN Cc1coc(CS(C)(=O)=O)n1 257887562 573854174 /nfs/dbraw/zinc/85/41/74/573854174.db2.gz LLHBKBWGOAMVEN-UHFFFAOYSA-N 0 0 175.209 0.528 10 0 ACAERN CC[N@H+](CCCC(=O)[O-])C[C@@H](C)O 308454450 573854438 /nfs/dbraw/zinc/85/44/38/573854438.db2.gz FOEIKFLTKMPHSE-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN Cc1ccnc(N[C@H]2COC[C@H]2F)n1 585297824 573854222 /nfs/dbraw/zinc/85/42/22/573854222.db2.gz KUXFEHFKAXEDNJ-SFYZADRCSA-N 0 0 197.213 0.934 10 0 ACAERN COC(=O)[C@H](C)Oc1cccnc1N 43623511 573854233 /nfs/dbraw/zinc/85/42/33/573854233.db2.gz GCKIGCRCSVEXSN-LURJTMIESA-N 0 0 196.206 0.604 10 0 ACAERN CC1(O)CN(CC(F)F)C1 84356306 573854240 /nfs/dbraw/zinc/85/42/40/573854240.db2.gz XSMWBHQETKWDIJ-UHFFFAOYSA-N 0 0 151.156 0.318 10 0 ACAERN CC(=O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 238167149 573854243 /nfs/dbraw/zinc/85/42/43/573854243.db2.gz RDFFVUMNEKCADL-VGMNWLOBSA-N 0 0 172.224 0.487 10 0 ACAERN CCC1(O)CN(c2nccn2C)C1 84358897 573854248 /nfs/dbraw/zinc/85/42/48/573854248.db2.gz YCOPMWAKQMKITG-UHFFFAOYSA-N 0 0 181.239 0.381 10 0 ACAERN COC(=O)c1c(N)cc(C)nc1OC 258161609 573854251 /nfs/dbraw/zinc/85/42/51/573854251.db2.gz SVDYQYXKHQRLAH-UHFFFAOYSA-N 0 0 196.206 0.767 10 0 ACAERN CCOCCN1CC(C)(O)C1 84356357 573854260 /nfs/dbraw/zinc/85/42/60/573854260.db2.gz GFVSHFFBYIUAKW-UHFFFAOYSA-N 0 0 159.229 0.090 10 0 ACAERN CC1(C)CCN(N)C1 87260392 573854299 /nfs/dbraw/zinc/85/42/99/573854299.db2.gz YMJOXLPYYJNGNJ-UHFFFAOYSA-N 0 0 114.192 0.592 10 0 ACAERN [NH3+]CCS/C(=C/C(=O)[O-])C(F)F 222279675 573854346 /nfs/dbraw/zinc/85/43/46/573854346.db2.gz ZTJBPMOYIHTPFU-ONEGZZNKSA-N 0 0 197.206 0.912 10 0 ACAERN CCC1(O)CN(c2cccnn2)C1 84359075 573854356 /nfs/dbraw/zinc/85/43/56/573854356.db2.gz VFGVKWNYSYAGSC-UHFFFAOYSA-N 0 0 179.223 0.438 10 0 ACAERN Cc1nc(CN2CC(C)(O)C2)oc1C 84356346 573854362 /nfs/dbraw/zinc/85/43/62/573854362.db2.gz UUSUYHXJKKAUOE-UHFFFAOYSA-N 0 0 196.250 0.858 10 0 ACAERN CC(=O)OC[C@@H](O)C(C)(C)Cl 238153641 573854450 /nfs/dbraw/zinc/85/44/50/573854450.db2.gz MRZHUOSFTDTXQR-ZCFIWIBFSA-N 0 0 180.631 0.928 10 0 ACAERN CC(=O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 238166416 573854378 /nfs/dbraw/zinc/85/43/78/573854378.db2.gz RDFFVUMNEKCADL-HRDYMLBCSA-N 0 0 172.224 0.487 10 0 ACAERN CCCn1ncnc1C(=O)CCCO 308455472 573854452 /nfs/dbraw/zinc/85/44/52/573854452.db2.gz DNTCCFCZJRYPIG-UHFFFAOYSA-N 0 0 197.238 0.643 10 0 ACAERN Cc1nn(C)c2c1NCCN2C 87260582 573854398 /nfs/dbraw/zinc/85/43/98/573854398.db2.gz AQWWMMNDIAXWCX-UHFFFAOYSA-N 0 0 166.228 0.590 10 0 ACAERN COc1cccc([C@H](N)NN)c1 259211793 573855786 /nfs/dbraw/zinc/85/57/86/573855786.db2.gz DWRMGMOMWULCMG-MRVPVSSYSA-N 0 0 167.212 0.116 10 0 ACAERN CC(C)OC(=O)CNCc1cc[nH]n1 308768882 573856057 /nfs/dbraw/zinc/85/60/57/573856057.db2.gz ZKEKAXCSFMSDRT-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN Cc1nccn1CCN1CC(C)(O)C1 84357777 573855266 /nfs/dbraw/zinc/85/52/66/573855266.db2.gz ZCUBUIDLDNKITC-UHFFFAOYSA-N 0 0 195.266 0.258 10 0 ACAERN CCCC1(O)COC1 84327121 573855269 /nfs/dbraw/zinc/85/52/69/573855269.db2.gz MIGOYAQCILRXHO-UHFFFAOYSA-N 0 0 116.160 0.548 10 0 ACAERN CCC[C@H](CCO)N1C(=O)C=CC1=O 716815268 573855274 /nfs/dbraw/zinc/85/52/74/573855274.db2.gz OWBHJPIBLNLHLR-MRVPVSSYSA-N 0 0 197.234 0.463 10 0 ACAERN CC(C)[C@H]1CS[C@@H](C(=O)[O-])[NH2+]1 238165966 573855294 /nfs/dbraw/zinc/85/52/94/573855294.db2.gz GSZUUURNGJPAFD-RITPCOANSA-N 0 0 175.253 0.758 10 0 ACAERN CO[N-]C(=O)C[N@H+](C)CC1CCC1 308455565 573855298 /nfs/dbraw/zinc/85/52/98/573855298.db2.gz FYISVDRRNOEGGP-UHFFFAOYSA-N 0 0 186.255 0.396 10 0 ACAERN Cc1cnc(NC(C)C)[nH]c1=O 238166943 573855365 /nfs/dbraw/zinc/85/53/65/573855365.db2.gz LLHYQYQCNPKWQC-UHFFFAOYSA-N 0 0 167.212 0.899 10 0 ACAERN CCC1(O)CN(C[C@@H]2CCCO2)C1 84359206 573855373 /nfs/dbraw/zinc/85/53/73/573855373.db2.gz NGASXBHIHIVPQH-VIFPVBQESA-N 0 0 185.267 0.622 10 0 ACAERN Cc1nccc(C[NH2+][C@H](C)C(=O)[O-])n1 43627374 573855381 /nfs/dbraw/zinc/85/53/81/573855381.db2.gz ZMRJIWRMRJQJBT-ZCFIWIBFSA-N 0 0 195.222 0.348 10 0 ACAERN Cc1ccn([C@H]2CC[C@H]2O)n1 585298829 573855388 /nfs/dbraw/zinc/85/53/88/573855388.db2.gz MHSYIUHDEOAYBG-JGVFFNPUSA-N 0 0 152.197 0.887 10 0 ACAERN CC(C)[C@@H]1NC(=O)[C@H]2OC(C)(C)O[C@H]21 238166739 573855395 /nfs/dbraw/zinc/85/53/95/573855395.db2.gz CAFMVPKGWTWTEF-FXQIFTODSA-N 0 0 199.250 0.661 10 0 ACAERN CCN1CC(NCc2ncc[nH]2)C1 393594015 573855399 /nfs/dbraw/zinc/85/53/99/573855399.db2.gz BKALMFZBYLPCMQ-UHFFFAOYSA-N 0 0 180.255 0.203 10 0 ACAERN CC1(O)CN(Cc2ccno2)C1 84356468 573855433 /nfs/dbraw/zinc/85/54/33/573855433.db2.gz LETSKYAGGUTJQQ-UHFFFAOYSA-N 0 0 168.196 0.241 10 0 ACAERN CC1(O)CN(c2cccnn2)C1 84355750 573855449 /nfs/dbraw/zinc/85/54/49/573855449.db2.gz NDLNLYIRZHBJNP-UHFFFAOYSA-N 0 0 165.196 0.048 10 0 ACAERN CNC(NC)c1cc[nH]c1 259212196 573855480 /nfs/dbraw/zinc/85/54/80/573855480.db2.gz FUXMTYKGUZREMM-UHFFFAOYSA-N 0 0 139.202 0.452 10 0 ACAERN CC[N@@H+]1CCC[C@@H]1Cc1nc(=O)o[n-]1 257889864 573855470 /nfs/dbraw/zinc/85/54/70/573855470.db2.gz CJPDOLVFNFXNCO-SSDOTTSWSA-N 0 0 197.238 0.802 10 0 ACAERN CCCCOCCOCCC(N)=O 43639423 573855491 /nfs/dbraw/zinc/85/54/91/573855491.db2.gz CMWKVHLEQXCNAD-UHFFFAOYSA-N 0 0 189.255 0.695 10 0 ACAERN CC(C)CCOCCC(N)=O 43639351 573855506 /nfs/dbraw/zinc/85/55/06/573855506.db2.gz AUJJGMGBPJOYPD-UHFFFAOYSA-N 0 0 159.229 0.925 10 0 ACAERN CC1(O)CN(CCc2ccncc2)C1 84356378 573855509 /nfs/dbraw/zinc/85/55/09/573855509.db2.gz LOQRHYOQOKQGDT-UHFFFAOYSA-N 0 0 192.262 0.691 10 0 ACAERN Cc1nccnc1N(C)[C@H]1CC[C@@H]1O 585297891 573855527 /nfs/dbraw/zinc/85/55/27/573855527.db2.gz LTKXIEDCRHBGPY-IUCAKERBSA-N 0 0 193.250 0.745 10 0 ACAERN CC1(C)OC(=O)C[C@@H]1c1c[nH]c(=O)[nH]1 238165968 573855535 /nfs/dbraw/zinc/85/55/35/573855535.db2.gz FJVROSADZHELOD-RXMQYKEDSA-N 0 0 196.206 0.512 10 0 ACAERN C[C@@]1(CN2C(=O)C=CC2=O)CCCO1 87254980 573855550 /nfs/dbraw/zinc/85/55/50/573855550.db2.gz QXDYHFCFIGVWCW-JTQLQIEISA-N 0 0 195.218 0.481 10 0 ACAERN OC[C@H](F)CF 79572302 573855551 /nfs/dbraw/zinc/85/55/51/573855551.db2.gz DSUJAEUBQCDOIH-GSVOUGTGSA-N 0 0 96.076 0.286 10 0 ACAERN CC(C)Nc1nc(N)nc2nonc12 238166663 573855556 /nfs/dbraw/zinc/85/55/56/573855556.db2.gz SOHXSZOZRCYEIJ-UHFFFAOYSA-N 0 0 194.198 0.415 10 0 ACAERN CCSNC 101232680 573855590 /nfs/dbraw/zinc/85/55/90/573855590.db2.gz POMJCDITCCMQOQ-UHFFFAOYSA-N 0 0 91.179 0.874 10 0 ACAERN CC1(C)CCN(C=O)C1 87259671 573855636 /nfs/dbraw/zinc/85/56/36/573855636.db2.gz UJEDCNNOBOCUMV-UHFFFAOYSA-N 0 0 127.187 0.875 10 0 ACAERN O=C1[C@@H](O)CCCN1Cc1ccco1 259212689 573855657 /nfs/dbraw/zinc/85/56/57/573855657.db2.gz CPKLMKCGWFEZBP-VIFPVBQESA-N 0 0 195.218 0.763 10 0 ACAERN COC(=O)C[C@H](N)c1cc(F)co1 238360146 573855668 /nfs/dbraw/zinc/85/56/68/573855668.db2.gz WMLRQSUNKOGGBS-LURJTMIESA-N 0 0 187.170 0.982 10 0 ACAERN CC(C)C[C@H]1NC(=O)[C@@]1(C)O 238153695 573855685 /nfs/dbraw/zinc/85/56/85/573855685.db2.gz KZAPCZVLBPMQLI-SVRRBLITSA-N 0 0 157.213 0.282 10 0 ACAERN c1cnc(NCCc2ncc[nH]2)nc1 125270128 573855704 /nfs/dbraw/zinc/85/57/04/573855704.db2.gz MUDIKRUETXABHF-UHFFFAOYSA-N 0 0 189.222 0.854 10 0 ACAERN O=C1N[C@H](C[C@H]2CCOC2)CO1 258155811 573855732 /nfs/dbraw/zinc/85/57/32/573855732.db2.gz DMFFHZBDVVQNHL-RNFRBKRXSA-N 0 0 171.196 0.521 10 0 ACAERN O=C(NCl)c1ccncc1 238541808 573855779 /nfs/dbraw/zinc/85/57/79/573855779.db2.gz DCNIXPDAEYCFBO-UHFFFAOYSA-N 0 0 156.572 0.965 10 0 ACAERN COC(=O)[C@H](C)NCc1nc(C)no1 43627349 573855781 /nfs/dbraw/zinc/85/57/81/573855781.db2.gz JZMYUBXNYLDDDP-YFKPBYRVSA-N 0 0 199.210 0.029 10 0 ACAERN O=C1OCc2cc(F)ncc21 238542297 573855790 /nfs/dbraw/zinc/85/57/90/573855790.db2.gz UIJMJQAFUXNAKB-UHFFFAOYSA-N 0 0 153.112 0.891 10 0 ACAERN CC(=O)OC[C@H]1CC[C@@H](O)O1 238166244 573855810 /nfs/dbraw/zinc/85/58/10/573855810.db2.gz IHUMPBUOGQXQKT-RQJHMYQMSA-N 0 0 160.169 0.047 10 0 ACAERN COC(=O)[C@@H](C)Oc1cccnc1N 43623513 573855815 /nfs/dbraw/zinc/85/58/15/573855815.db2.gz GCKIGCRCSVEXSN-ZCFIWIBFSA-N 0 0 196.206 0.604 10 0 ACAERN Cc1ccnc(N[C@H]2COC[C@@H]2F)n1 585297825 573855834 /nfs/dbraw/zinc/85/58/34/573855834.db2.gz KUXFEHFKAXEDNJ-YUMQZZPRSA-N 0 0 197.213 0.934 10 0 ACAERN CC(=O)[C@@H]1CCO[C@]1(C)O 238165817 573855837 /nfs/dbraw/zinc/85/58/37/573855837.db2.gz PTHHGGHQDWZQCR-BQBZGAKWSA-N 0 0 144.170 0.320 10 0 ACAERN CC1(C)CC[N@H+](C[C@@H]2COCCN2)C1 87255130 573855847 /nfs/dbraw/zinc/85/58/47/573855847.db2.gz ZOFJQBHMMDAURS-SNVBAGLBSA-N 0 0 198.310 0.707 10 0 ACAERN CC1(C)CC[N@H+](C[C@@H](N)C(=O)[O-])C1 87256638 573855858 /nfs/dbraw/zinc/85/58/58/573855858.db2.gz KGYMLKIOOYXLEX-SSDOTTSWSA-N 0 0 186.255 0.130 10 0 ACAERN Cc1nccnc1N(C)[C@@H]1CC[C@H]1O 585297892 573855879 /nfs/dbraw/zinc/85/58/79/573855879.db2.gz LTKXIEDCRHBGPY-RKDXNWHRSA-N 0 0 193.250 0.745 10 0 ACAERN CC(C)[C@@H]1NC(=O)[C@@H]2OC(C)(C)O[C@@H]12 238166360 573855914 /nfs/dbraw/zinc/85/59/14/573855914.db2.gz CAFMVPKGWTWTEF-BIIVOSGPSA-N 0 0 199.250 0.661 10 0 ACAERN C[C@@]1(CN2C[C@@H](O)CC2=O)CCCO1 87259584 573855917 /nfs/dbraw/zinc/85/59/17/573855917.db2.gz ZNCUJGWVZSISOA-WPRPVWTQSA-N 0 0 199.250 0.149 10 0 ACAERN O[C@H]1CC[C@H]1NCc1cocn1 585297883 573855933 /nfs/dbraw/zinc/85/59/33/573855933.db2.gz LPWLIFHHPDPGLZ-SFYZADRCSA-N 0 0 168.196 0.288 10 0 ACAERN CC(C)[C@H]1CS[C@H](C(=O)[O-])[NH2+]1 238166023 573855940 /nfs/dbraw/zinc/85/59/40/573855940.db2.gz GSZUUURNGJPAFD-PHDIDXHHSA-N 0 0 175.253 0.758 10 0 ACAERN Cc1cc(F)c2c(=O)oc(=O)[nH]c2c1 238541950 573855942 /nfs/dbraw/zinc/85/59/42/573855942.db2.gz OCINGDPBJVLBAN-UHFFFAOYSA-N 0 0 195.149 0.929 10 0 ACAERN COC(=O)C(=O)c1cc(OC)c(C)[nH]1 238360292 573855949 /nfs/dbraw/zinc/85/59/49/573855949.db2.gz HTERJYXNVXBODB-UHFFFAOYSA-N 0 0 197.190 0.687 10 0 ACAERN Cn1ccc(CN[C@H]2COC[C@@H]2F)n1 585297993 573855955 /nfs/dbraw/zinc/85/59/55/573855955.db2.gz NPGNGGIBAVWOHN-IUCAKERBSA-N 0 0 199.229 0.247 10 0 ACAERN CC(C)NC(=O)[C@@H]1N=CO[C@@H]1C 238153800 573855963 /nfs/dbraw/zinc/85/59/63/573855963.db2.gz KJVCVUIENVJNRQ-RNFRBKRXSA-N 0 0 170.212 0.327 10 0 ACAERN CCC1(O)CN(Cc2ncccn2)C1 84360575 573855965 /nfs/dbraw/zinc/85/59/65/573855965.db2.gz OCZURJXHRAAPRS-UHFFFAOYSA-N 0 0 193.250 0.433 10 0 ACAERN CCCC1(O)CN([C@@H]2CCOC2=O)C1 84364017 573855977 /nfs/dbraw/zinc/85/59/77/573855977.db2.gz STRZXYZESCJGSF-MRVPVSSYSA-N 0 0 199.250 0.149 10 0 ACAERN Cc1ccnc(N[C@@H]2COC[C@H]2F)n1 585297822 573855978 /nfs/dbraw/zinc/85/59/78/573855978.db2.gz KUXFEHFKAXEDNJ-HTQZYQBOSA-N 0 0 197.213 0.934 10 0 ACAERN C[C@]1(CN2CCC(=O)C2=O)CCCO1 87254411 573855992 /nfs/dbraw/zinc/85/59/92/573855992.db2.gz MRGXBOUZHADITG-SNVBAGLBSA-N 0 0 197.234 0.357 10 0 ACAERN F[C@@H]1COC[C@@H]1Nc1cnsn1 585297958 573855997 /nfs/dbraw/zinc/85/59/97/573855997.db2.gz NEOXGNCGPUDONZ-UHNVWZDZSA-N 0 0 189.215 0.687 10 0 ACAERN Cc1nnc(NC2=NCCN2)s1 238542708 573856022 /nfs/dbraw/zinc/85/60/22/573856022.db2.gz VIEKRJTYBPYWCG-UHFFFAOYSA-N 0 0 183.240 0.218 10 0 ACAERN C[C@@]1(Cn2cncc2CO)CCCO1 87260262 573856037 /nfs/dbraw/zinc/85/60/37/573856037.db2.gz APTSIKWECYCNKA-JTQLQIEISA-N 0 0 196.250 0.945 10 0 ACAERN C/C=C/C=C\C(=O)N1CC[NH2+]C[C@@H]1C 211839116 573856052 /nfs/dbraw/zinc/85/60/52/573856052.db2.gz MLZNGZUPLLOWLR-JOWDJYSLSA-N 0 0 194.278 0.939 10 0 ACAERN CCCn1ncc(CO)c1OC 257890454 573856085 /nfs/dbraw/zinc/85/60/85/573856085.db2.gz GMTSLQSQWZDDPJ-UHFFFAOYSA-N 0 0 170.212 0.794 10 0 ACAERN CCSCC(=O)C=O 101240164 573856090 /nfs/dbraw/zinc/85/60/90/573856090.db2.gz GVXFJFNSNPNHHW-UHFFFAOYSA-N 0 0 132.184 0.508 10 0 ACAERN CN1CC[C@H](NCc2ccoc2)C1=O 125268442 573856097 /nfs/dbraw/zinc/85/60/97/573856097.db2.gz DSRSMZVXMZSRQK-VIFPVBQESA-N 0 0 194.234 0.600 10 0 ACAERN CCO[C@@H](C)n1ccc(N)nc1=O 224728752 573856104 /nfs/dbraw/zinc/85/61/04/573856104.db2.gz UEELHBDYBLYVFN-LURJTMIESA-N 0 0 183.211 0.381 10 0 ACAERN Nc1nc(Cc2cccc(O)c2)no1 258156470 573856137 /nfs/dbraw/zinc/85/61/37/573856137.db2.gz WNVWEMDVGSSLNE-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN CCCC1(O)CN(c2ccncn2)C1 84362863 573856140 /nfs/dbraw/zinc/85/61/40/573856140.db2.gz YFRORMZBPICRAU-UHFFFAOYSA-N 0 0 193.250 0.828 10 0 ACAERN O=CC1=NC(=O)CS1 84327290 573856241 /nfs/dbraw/zinc/85/62/41/573856241.db2.gz GQOJOEXQHRLDFP-UHFFFAOYSA-N 0 0 129.140 0.661 10 0 ACAERN Cn1nc(N)c(=O)c2ccccc21 238542036 573856144 /nfs/dbraw/zinc/85/61/44/573856144.db2.gz OUDHPPSEBHUHDP-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN Cc1nccnc1N(C)[C@@H]1CC[C@@H]1O 585297889 573856193 /nfs/dbraw/zinc/85/61/93/573856193.db2.gz LTKXIEDCRHBGPY-BDAKNGLRSA-N 0 0 193.250 0.745 10 0 ACAERN CCS(=O)(=O)CC[C@H](C)[C@@H](C)O 43658714 573856966 /nfs/dbraw/zinc/85/69/66/573856966.db2.gz FWYJSEDHKSHCGE-JGVFFNPUSA-N 0 0 194.296 0.828 10 0 ACAERN CCC1(O)CN(Cc2nonc2C)C1 84359860 573856990 /nfs/dbraw/zinc/85/69/90/573856990.db2.gz RDOJCVNOJSVBCZ-UHFFFAOYSA-N 0 0 197.238 0.335 10 0 ACAERN COc1cccc(C2(O)COC2)c1 84335243 573856994 /nfs/dbraw/zinc/85/69/94/573856994.db2.gz SCKSLENMDUPDQE-UHFFFAOYSA-N 0 0 180.203 0.913 10 0 ACAERN CCC1(O)CN(Cc2cc(C)no2)C1 84360560 573856996 /nfs/dbraw/zinc/85/69/96/573856996.db2.gz RFENOWNJSXBCOF-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN Cn1nccc1-n1nccc1N 84329958 573857925 /nfs/dbraw/zinc/85/79/25/573857925.db2.gz IMCRPMMDJHIGEQ-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN COCCOC[C@H](NN)c1ccc[nH]1 308456765 573857936 /nfs/dbraw/zinc/85/79/36/573857936.db2.gz FACMYLXBHYBVNM-VIFPVBQESA-N 0 0 199.254 0.182 10 0 ACAERN Cn1ncc(=O)c2cc(N)ccc21 238544089 573857985 /nfs/dbraw/zinc/85/79/85/573857985.db2.gz XZOWUVBRVYBGNW-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN CCn1ncc(C[NH+](C)C)c1C(=O)[O-] 257890073 573859442 /nfs/dbraw/zinc/85/94/42/573859442.db2.gz IWEJVMHGZVMTBJ-UHFFFAOYSA-N 0 0 197.238 0.663 10 0 ACAERN CCc1cc(=O)n(-c2ccncn2)[n-]1 122928949 573857946 /nfs/dbraw/zinc/85/79/46/573857946.db2.gz IRSMHCDXVUPTHK-UHFFFAOYSA-N 0 0 190.206 0.930 10 0 ACAERN O=c1nc([C@H]2CCCCC[NH2+]2)[n-]o1 122934815 573859457 /nfs/dbraw/zinc/85/94/57/573859457.db2.gz JTGNFWQMUIERPR-ZCFIWIBFSA-N 0 0 183.211 0.980 10 0 ACAERN Cc1c[nH]cc2nc(CO)nc1-2 238543960 573857798 /nfs/dbraw/zinc/85/77/98/573857798.db2.gz WUJZGRLYIJRATP-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN Cc1cnccc1C[C@](C)([NH3+])C(=O)[O-] 238544337 573857824 /nfs/dbraw/zinc/85/78/24/573857824.db2.gz XZWBZUBMAXPDBS-JTQLQIEISA-N 0 0 194.234 0.735 10 0 ACAERN CC[NH2+]Cc1ncc(C(=O)[O-])s1 257890029 573857825 /nfs/dbraw/zinc/85/78/25/573857825.db2.gz LZXOIHUCMROVCH-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN COC(=O)[C@H]1CN(C(C)=O)C[C@@H]1C 87263271 573857838 /nfs/dbraw/zinc/85/78/38/573857838.db2.gz NQBQJHAMLQJKPC-XPUUQOCRSA-N 0 0 185.223 0.274 10 0 ACAERN CC[C@](O)(COC)Cc1cnn(C)n1 308456577 573857852 /nfs/dbraw/zinc/85/78/52/573857852.db2.gz BXXBSELQGAOLTK-SECBINFHSA-N 0 0 199.254 0.145 10 0 ACAERN Cn1cc(CCCO)ccc1=O 238544038 573857854 /nfs/dbraw/zinc/85/78/54/573857854.db2.gz XHOSQZRJMNEDRA-UHFFFAOYSA-N 0 0 167.208 0.310 10 0 ACAERN COCC(=O)OC[C@@]1(F)CCOC1 308456851 573857864 /nfs/dbraw/zinc/85/78/64/573857864.db2.gz GDWCTARNRZMKSE-MRVPVSSYSA-N 0 0 192.186 0.305 10 0 ACAERN COc1ncnc2c1NCCCN2C 87261998 573859463 /nfs/dbraw/zinc/85/94/63/573859463.db2.gz RKIHSTKOFHBHGZ-UHFFFAOYSA-N 0 0 194.238 0.737 10 0 ACAERN C[NH2+][C@H](C)Cc1ncc(C(=O)[O-])o1 257890318 573859486 /nfs/dbraw/zinc/85/94/86/573859486.db2.gz NGWZIHMNFYQBRC-RXMQYKEDSA-N 0 0 184.195 0.523 10 0 ACAERN CC(=O)[C@@H]1C[C@@]12CCOC2=O 238169583 573859375 /nfs/dbraw/zinc/85/93/75/573859375.db2.gz OWUCWDDQOAOTJH-XPUUQOCRSA-N 0 0 154.165 0.529 10 0 ACAERN CCn1cc(N)nc1CN(C)C 257890251 573859397 /nfs/dbraw/zinc/85/93/97/573859397.db2.gz MDXADBVBCOFYGE-UHFFFAOYSA-N 0 0 168.244 0.547 10 0 ACAERN Cc1cccc([C@H]([NH3+])CO)c1C(=O)[O-] 238547070 573859400 /nfs/dbraw/zinc/85/94/00/573859400.db2.gz HRGTZHAQITTYJQ-MRVPVSSYSA-N 0 0 195.218 0.685 10 0 ACAERN COC(=O)[C@H]1CN(C(C)=O)C[C@H]1C 87263268 573859419 /nfs/dbraw/zinc/85/94/19/573859419.db2.gz NQBQJHAMLQJKPC-SVRRBLITSA-N 0 0 185.223 0.274 10 0 ACAERN CO[C@H](C)CNc1cc(N)nc(N)n1 224731366 573859501 /nfs/dbraw/zinc/85/95/01/573859501.db2.gz APGZDDPTLVETNM-RXMQYKEDSA-N 0 0 197.242 0.088 10 0 ACAERN O[C@@H]1OC[C@@]23CC[C@@H](C[C@H]12)O3 101304597 573859527 /nfs/dbraw/zinc/85/95/27/573859527.db2.gz MQKSZYRQPBGEMR-OSMVPFSASA-N 0 0 156.181 0.273 10 0 ACAERN Cn1ncc2ccc(CO)nc21 238548184 573859529 /nfs/dbraw/zinc/85/95/29/573859529.db2.gz URYQQGKMMADKAN-UHFFFAOYSA-N 0 0 163.180 0.461 10 0 ACAERN Cc1nnc(-c2[nH]cnc2N)o1 238546172 573859541 /nfs/dbraw/zinc/85/95/41/573859541.db2.gz GSJXSDZZLVDQRY-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN COC[C@@H](CO)[C@H]1CCSC1 258156219 573859555 /nfs/dbraw/zinc/85/95/55/573859555.db2.gz NHHKWAWTPDQCGU-JGVFFNPUSA-N 0 0 176.281 0.994 10 0 ACAERN C[NH2+][C@H](c1ncnn1C)C(C)(C)OC 308456773 573859569 /nfs/dbraw/zinc/85/95/69/573859569.db2.gz FAHAWPHSOLLRRQ-SSDOTTSWSA-N 0 0 198.270 0.501 10 0 ACAERN COC(=O)[C@H](c1ccc[nH]1)N(C)C 258972982 573859611 /nfs/dbraw/zinc/85/96/11/573859611.db2.gz DGSKTNOJLCEREH-QMMMGPOBSA-N 0 0 182.223 0.790 10 0 ACAERN Cc1nn(C)c2c1NC[C@@H](C)N2C 87261739 573859665 /nfs/dbraw/zinc/85/96/65/573859665.db2.gz HKRLLMLFNBBLGN-ZCFIWIBFSA-N 0 0 180.255 0.979 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](C2CC2)CC[NH2+]1 258156955 573859666 /nfs/dbraw/zinc/85/96/66/573859666.db2.gz BGFZQHRJXFUKJE-SFYZADRCSA-N 0 0 169.224 0.849 10 0 ACAERN COC(=O)[C@@H](c1ccc[nH]1)N(C)C 258972981 573859680 /nfs/dbraw/zinc/85/96/80/573859680.db2.gz DGSKTNOJLCEREH-MRVPVSSYSA-N 0 0 182.223 0.790 10 0 ACAERN CC(=O)[C@@H]1COCC[C@]1(C)O 238167724 573859721 /nfs/dbraw/zinc/85/97/21/573859721.db2.gz ZLXJKQMXLXLYDG-YUMQZZPRSA-N 0 0 158.197 0.363 10 0 ACAERN Cc1nc(=S)[nH]c(C)c1CO 257890498 573859752 /nfs/dbraw/zinc/85/97/52/573859752.db2.gz GOOWKFKPPLYOQX-UHFFFAOYSA-N 0 0 170.237 0.874 10 0 ACAERN CN1CCNC(=O)c2c[nH+]ccc21 257890394 573859775 /nfs/dbraw/zinc/85/97/75/573859775.db2.gz NIVGRPQRDKXZTD-UHFFFAOYSA-N 0 0 177.207 0.261 10 0 ACAERN COC(=O)CC[C@@H]1SC[C@@H]1O 259576087 573859790 /nfs/dbraw/zinc/85/97/90/573859790.db2.gz JRVBVUMGQUBGHE-WDSKDSINSA-N 0 0 176.237 0.416 10 0 ACAERN O=C([O-])[C@@]1(c2ccccn2)CCC[NH2+]1 258163279 573859798 /nfs/dbraw/zinc/85/97/98/573859798.db2.gz NUBUUHLIDKAPPY-JTQLQIEISA-N 0 0 192.218 0.745 10 0 ACAERN CC(=O)c1cc2c(cn1)NC(=O)CO2 238168569 573859799 /nfs/dbraw/zinc/85/97/99/573859799.db2.gz VCWHHPJQEFUHFR-UHFFFAOYSA-N 0 0 192.174 0.615 10 0 ACAERN COc1ncnc2c1NC[C@H](C)N2C 87261732 573859810 /nfs/dbraw/zinc/85/98/10/573859810.db2.gz BPFMZXAFHIGPJJ-LURJTMIESA-N 0 0 194.238 0.735 10 0 ACAERN CC(C)=C[C@H](O)CCO 238169371 573859830 /nfs/dbraw/zinc/85/98/30/573859830.db2.gz MXLZFVGOKXSVPJ-SSDOTTSWSA-N 0 0 130.187 0.696 10 0 ACAERN CC(C)[C@@H]1NC(C)(C)OC1=O 238167279 573859833 /nfs/dbraw/zinc/85/98/33/573859833.db2.gz MROXSYSJTYXVNT-LURJTMIESA-N 0 0 157.213 0.894 10 0 ACAERN NC(=O)[C@@](N)(F)Cc1ccccc1 238547435 573859890 /nfs/dbraw/zinc/85/98/90/573859890.db2.gz UXDYIXLLTQCMOW-SECBINFHSA-N 0 0 182.198 0.339 10 0 ACAERN CC(C)n1c(C(=O)[O-])c[nH+]c1N 258163533 573859916 /nfs/dbraw/zinc/85/99/16/573859916.db2.gz LVLRDSQKXNHQBH-UHFFFAOYSA-N 0 0 169.184 0.744 10 0 ACAERN C[NH2+][C@@H](C)Cc1ncc(C(=O)[O-])o1 257890319 573859953 /nfs/dbraw/zinc/85/99/53/573859953.db2.gz NGWZIHMNFYQBRC-YFKPBYRVSA-N 0 0 184.195 0.523 10 0 ACAERN COC[C@H](CO)[C@H]1CCSC1 258156222 573859973 /nfs/dbraw/zinc/85/99/73/573859973.db2.gz NHHKWAWTPDQCGU-YUMQZZPRSA-N 0 0 176.281 0.994 10 0 ACAERN OC[C@H](O)[C@H]1CCSC1 224740181 573860500 /nfs/dbraw/zinc/86/05/00/573860500.db2.gz XBNCRZVUKQMPDJ-WDSKDSINSA-N 0 0 148.227 0.093 10 0 ACAERN C=CC(=O)N1CC(O)(C2CC2)C1 84375837 573860129 /nfs/dbraw/zinc/86/01/29/573860129.db2.gz GYAWWGOJRRETOU-UHFFFAOYSA-N 0 0 167.208 0.156 10 0 ACAERN CC1(C)OC(=O)[C@](C)(Cl)C1=O 238168084 573860138 /nfs/dbraw/zinc/86/01/38/573860138.db2.gz XLSKKAODAPKFOV-SSDOTTSWSA-N 0 0 176.599 0.888 10 0 ACAERN Cc1nnc2ccc(N)cc2n1 238548082 573860140 /nfs/dbraw/zinc/86/01/40/573860140.db2.gz DWQUWFZVHKQLCJ-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN CCC(CC)[N@H+](C)C[C@H](N)C(=O)[O-] 43700080 573860810 /nfs/dbraw/zinc/86/08/10/573860810.db2.gz BWEUGOBXYJVOQF-QMMMGPOBSA-N 0 0 188.271 0.519 10 0 ACAERN CC[C@@H](O)C(=O)N[C@@H](C)CCOC 308456883 573860190 /nfs/dbraw/zinc/86/01/90/573860190.db2.gz GFUYLAFHEKEWRF-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN CC1(C)OC(C)(C)C(=O)NC1=O 238168619 573860193 /nfs/dbraw/zinc/86/01/93/573860193.db2.gz CZYSSVZJPLZWPE-UHFFFAOYSA-N 0 0 171.196 0.217 10 0 ACAERN CC(=O)CCN1C(=O)C[C@H](C)N1C 257890309 573860211 /nfs/dbraw/zinc/86/02/11/573860211.db2.gz NGRSGZQQBGDQKN-ZETCQYMHSA-N 0 0 184.239 0.433 10 0 ACAERN CC(C)[C@@H]1N=CNc2c1nnn2C 238167421 573860221 /nfs/dbraw/zinc/86/02/21/573860221.db2.gz KAKLADGQZVINQI-LURJTMIESA-N 0 0 179.227 0.775 10 0 ACAERN NC(=O)[C@H]1[C@H]2c3ccccc3O[C@@H]12 238546774 573860267 /nfs/dbraw/zinc/86/02/67/573860267.db2.gz SDEIADRIGLIYQD-HRDYMLBCSA-N 0 0 175.187 0.646 10 0 ACAERN CCn1c(C(=O)OC)cnc1N(C)C 259210976 573860270 /nfs/dbraw/zinc/86/02/70/573860270.db2.gz APUOWJWZRZICOC-UHFFFAOYSA-N 0 0 197.238 0.756 10 0 ACAERN c1cnc2c(c1)NC[C@H]1COC[C@@H]1N2 87262802 573860284 /nfs/dbraw/zinc/86/02/84/573860284.db2.gz QZCAMJHCWLBUIA-CBAPKCEASA-N 0 0 191.234 0.934 10 0 ACAERN Cc1cc([C@@H](O)C[NH3+])cc(O)c1F 258157970 573860305 /nfs/dbraw/zinc/86/03/05/573860305.db2.gz UTLCZYDDGLUHDM-QMMMGPOBSA-N 0 0 185.198 0.832 10 0 ACAERN CC1(C)OC(=O)[C@@](C)(Cl)C1=O 238167441 573860422 /nfs/dbraw/zinc/86/04/22/573860422.db2.gz XLSKKAODAPKFOV-ZETCQYMHSA-N 0 0 176.599 0.888 10 0 ACAERN CC(=O)[C@@H]1CC[C@]2(C)OC(=O)[C@@H]12 238167304 573860435 /nfs/dbraw/zinc/86/04/35/573860435.db2.gz SETIUMZBHPRLQX-OOZYFLPDSA-N 0 0 168.192 0.917 10 0 ACAERN CO[C@@H](C)CNc1cc(N)nc(N)n1 224731322 573860448 /nfs/dbraw/zinc/86/04/48/573860448.db2.gz APGZDDPTLVETNM-YFKPBYRVSA-N 0 0 197.242 0.088 10 0 ACAERN OC1(C2CC2)CN(c2cccnn2)C1 84376595 573860484 /nfs/dbraw/zinc/86/04/84/573860484.db2.gz GMSOAAOSXNRHGP-UHFFFAOYSA-N 0 0 191.234 0.438 10 0 ACAERN CC(C)C1(O)CN(Cc2ncno2)C1 84376751 573860504 /nfs/dbraw/zinc/86/05/04/573860504.db2.gz AQRARXXBTIYHDG-UHFFFAOYSA-N 0 0 197.238 0.272 10 0 ACAERN CC(=O)NCC1=N[C@H](C(C)C)C(=O)O1 238172764 573860514 /nfs/dbraw/zinc/86/05/14/573860514.db2.gz GPHIKWPWURKDEX-MRVPVSSYSA-N 0 0 198.222 0.102 10 0 ACAERN COc1ncnc2c1NCC1(CC1)N2 87261348 573860547 /nfs/dbraw/zinc/86/05/47/573860547.db2.gz BEMKQJFZMLUVET-UHFFFAOYSA-N 0 0 192.222 0.855 10 0 ACAERN CC(C)C1(O)CN([C@@H]2CCOC2)C1 84376706 573860565 /nfs/dbraw/zinc/86/05/65/573860565.db2.gz DVMUPUZVDKNOCD-SECBINFHSA-N 0 0 185.267 0.478 10 0 ACAERN Cc1ccc2c(c1)[C@H](O)[C@@H]1O[C@@H]1C2=O 238547576 573860566 /nfs/dbraw/zinc/86/05/66/573860566.db2.gz GHEQWSACKDDENK-AXFHLTTASA-N 0 0 190.198 0.992 10 0 ACAERN Cc1nnc2n1CC[C@H](CO)C2 258156644 573860602 /nfs/dbraw/zinc/86/06/02/573860602.db2.gz HZDCCPOKXWJAIE-ZETCQYMHSA-N 0 0 167.212 0.141 10 0 ACAERN CCN1CCNc2c(OC)ncnc21 87261754 573860630 /nfs/dbraw/zinc/86/06/30/573860630.db2.gz WDPMDFKXXVSUGW-UHFFFAOYSA-N 0 0 194.238 0.737 10 0 ACAERN N=C1N[C@](O)(C(F)(F)F)CS1 238547595 573860638 /nfs/dbraw/zinc/86/06/38/573860638.db2.gz VPIIAGUBFIZCTO-GSVOUGTGSA-N 0 0 186.158 0.299 10 0 ACAERN CNC(=O)Nc1ccc(N)nc1 125295472 573860647 /nfs/dbraw/zinc/86/06/47/573860647.db2.gz OZDRUFSITURDBR-UHFFFAOYSA-N 0 0 166.184 0.415 10 0 ACAERN CC1(C)C=C(C(N)=O)C(C)(C)O1 238168999 573860704 /nfs/dbraw/zinc/86/07/04/573860704.db2.gz XKBURUFMKCSBAN-UHFFFAOYSA-N 0 0 169.224 0.986 10 0 ACAERN CC(C)[C@@H]1[NH2+]CC=C1C(=O)[O-] 238167533 573860716 /nfs/dbraw/zinc/86/07/16/573860716.db2.gz OOOUJLXAOGUKJT-ZETCQYMHSA-N 0 0 155.197 0.625 10 0 ACAERN O=C1C[C@H]2CC[C@H](O2)[C@@H]1F 238547628 573860768 /nfs/dbraw/zinc/86/07/68/573860768.db2.gz VFJHZPBSHAMGDT-PRMYIZFSSA-N 0 0 144.145 0.845 10 0 ACAERN Cc1nc(N)c(Cl)nc1C(N)=O 238547466 573860784 /nfs/dbraw/zinc/86/07/84/573860784.db2.gz ZVOVTNMJDCLVQN-UHFFFAOYSA-N 0 0 186.602 0.120 10 0 ACAERN OC1(Cc2cccnc2)COC1 84330350 573860794 /nfs/dbraw/zinc/86/07/94/573860794.db2.gz GNLNRKIIRCHLKX-UHFFFAOYSA-N 0 0 165.192 0.385 10 0 ACAERN CC1(C)OCO[C@@]1(C)CO 238171995 573863446 /nfs/dbraw/zinc/86/34/46/573863446.db2.gz HSFZUDZZJOQVKW-ZETCQYMHSA-N 0 0 146.186 0.520 10 0 ACAERN NC(=O)[C@@]1(C(F)(F)F)CCC(=O)O1 238547952 573863369 /nfs/dbraw/zinc/86/33/69/573863369.db2.gz LGZSKHMGTSVZQL-RXMQYKEDSA-N 0 0 197.112 0.110 10 0 ACAERN CC(C)C1(O)CN(c2cccnn2)C1 84376539 573863394 /nfs/dbraw/zinc/86/33/94/573863394.db2.gz OCLATBKAUCLXSA-UHFFFAOYSA-N 0 0 193.250 0.684 10 0 ACAERN CN1NCC[C@H]2CCC[C@@H]21 258519181 573863395 /nfs/dbraw/zinc/86/33/95/573863395.db2.gz MCFTVUZYZGJTSN-SFYZADRCSA-N 0 0 140.230 0.995 10 0 ACAERN CCC[C@@H]1CNNC(=O)O1 258519124 573863424 /nfs/dbraw/zinc/86/34/24/573863424.db2.gz MBOBYEAPPPKRIA-RXMQYKEDSA-N 0 0 144.174 0.400 10 0 ACAERN CC(=O)[C@@H]1O[C@@H]1CCCO 238172863 573863427 /nfs/dbraw/zinc/86/34/27/573863427.db2.gz CBDCXVFEAVGIME-RQJHMYQMSA-N 0 0 144.170 0.115 10 0 ACAERN Cc1ccc(N(C)C[C@@H](O)CO)o1 259214508 573863436 /nfs/dbraw/zinc/86/34/36/573863436.db2.gz XGSRSECDFGCVPL-MRVPVSSYSA-N 0 0 185.223 0.377 10 0 ACAERN COc1ccc(C(=O)CN)c(N)c1 257891206 573862368 /nfs/dbraw/zinc/86/23/68/573862368.db2.gz NLXVCZZMCUNRMA-UHFFFAOYSA-N 0 0 180.207 0.419 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H]1CNCCO1 43705342 573864089 /nfs/dbraw/zinc/86/40/89/573864089.db2.gz BPHVMOBPURFHHF-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CC(C)C1(O)CN(CC(F)F)C1 84376658 573862422 /nfs/dbraw/zinc/86/24/22/573862422.db2.gz MADFKHBSGIVBRV-UHFFFAOYSA-N 0 0 179.210 0.954 10 0 ACAERN CC(=O)[C@@H]1Cc2c1cc(C)[nH]c2=O 238172074 573862442 /nfs/dbraw/zinc/86/24/42/573862442.db2.gz HUHGROMNPBFFOK-ZETCQYMHSA-N 0 0 177.203 0.912 10 0 ACAERN Cn1cc(N)nc1C1OCCO1 238546487 573862477 /nfs/dbraw/zinc/86/24/77/573862477.db2.gz QNFWJKBLNOMEFI-UHFFFAOYSA-N 0 0 169.184 0.048 10 0 ACAERN CC(C)(O)C(=O)[C@@H]1CCC=NO1 238171959 573862513 /nfs/dbraw/zinc/86/25/13/573862513.db2.gz YIEPOHZTIFXPTO-LURJTMIESA-N 0 0 171.196 0.491 10 0 ACAERN CCCn1ncnc1C(=O)CCOC 308458206 573862535 /nfs/dbraw/zinc/86/25/35/573862535.db2.gz FJYQJYXLAVNBSH-UHFFFAOYSA-N 0 0 197.238 0.907 10 0 ACAERN CC1(C)OCOC[C@H]1CCO 238171922 573862548 /nfs/dbraw/zinc/86/25/48/573862548.db2.gz AOJFHCSZNPOFSB-SSDOTTSWSA-N 0 0 160.213 0.768 10 0 ACAERN O=CNOC1CCCC1 79720355 573862553 /nfs/dbraw/zinc/86/25/53/573862553.db2.gz OLAAYENGDYFUSK-UHFFFAOYSA-N 0 0 129.159 0.607 10 0 ACAERN Cc1c(C=O)cc[nH]c1=O 238547892 573862556 /nfs/dbraw/zinc/86/25/56/573862556.db2.gz RKZBBVGASLRZML-UHFFFAOYSA-N 0 0 137.138 0.908 10 0 ACAERN CC(C)=C[C@H]1NC(=O)[C@]1(C)O 238170874 573862605 /nfs/dbraw/zinc/86/26/05/573862605.db2.gz CXVURYSTVGHZAR-HTRCEHHLSA-N 0 0 155.197 0.202 10 0 ACAERN Cc1c(C=O)cc(CO)[nH]c1=O 238546241 573862609 /nfs/dbraw/zinc/86/26/09/573862609.db2.gz KIAPWPBSWCRWBG-UHFFFAOYSA-N 0 0 167.164 0.400 10 0 ACAERN OC1(C2CC2)CN(CC(F)F)C1 84376998 573862626 /nfs/dbraw/zinc/86/26/26/573862626.db2.gz QYPZQUIWUOFFLH-UHFFFAOYSA-N 0 0 177.194 0.708 10 0 ACAERN CC(C)OC(=O)C(=N)[C@H](C)O 238170587 573862641 /nfs/dbraw/zinc/86/26/41/573862641.db2.gz POTMBHVPYOPLFU-YFKPBYRVSA-N 0 0 159.185 0.339 10 0 ACAERN NC(=O)c1ccc(OC2CC2)nc1 238549374 573862651 /nfs/dbraw/zinc/86/26/51/573862651.db2.gz YWRABBZOGXNKOI-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN COc1ccc(F)c2c1[C@H](O)C(=O)N2 87287215 573862696 /nfs/dbraw/zinc/86/26/96/573862696.db2.gz ATDGPSHAKSIISR-QMMMGPOBSA-N 0 0 197.165 0.820 10 0 ACAERN CSC[C@@H](C)N1CC(=O)CC1=O 122941043 573862701 /nfs/dbraw/zinc/86/27/01/573862701.db2.gz HFTOCZHCMVPTON-ZCFIWIBFSA-N 0 0 187.264 0.539 10 0 ACAERN COC(=O)[C@@H](N)[C@H](F)C(C)(C)C 257891233 573862720 /nfs/dbraw/zinc/86/27/20/573862720.db2.gz NNBQWLXACLQDFM-WDSKDSINSA-N 0 0 177.219 0.871 10 0 ACAERN O=c1c2c([n-]n1C1CC1)C[NH2+]CC2 257891154 573862747 /nfs/dbraw/zinc/86/27/47/573862747.db2.gz NKKRNDHSRLKUIY-UHFFFAOYSA-N 0 0 179.223 0.569 10 0 ACAERN COc1ccc([C@@H](CO)CNN)cc1 257890667 573862787 /nfs/dbraw/zinc/86/27/87/573862787.db2.gz WZIKBQJLXUFNPZ-SECBINFHSA-N 0 0 196.250 0.234 10 0 ACAERN COC(=O)[C@@H]1COCCN1CC1CC1 127413667 573862792 /nfs/dbraw/zinc/86/27/92/573862792.db2.gz HPIQOMFAOQQOET-VIFPVBQESA-N 0 0 199.250 0.270 10 0 ACAERN Cn1ncc2c(=O)ccccc21 238546901 573862797 /nfs/dbraw/zinc/86/27/97/573862797.db2.gz OMFIOYVRZHLIFV-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN COC(=O)COC(=O)C1CC=CC1 308458504 573862799 /nfs/dbraw/zinc/86/27/99/573862799.db2.gz GRNFHHIOQYFGBG-UHFFFAOYSA-N 0 0 184.191 0.669 10 0 ACAERN CC(C)COC(=O)[C@@H]1CNCCO1 43705378 573862820 /nfs/dbraw/zinc/86/28/20/573862820.db2.gz SMTWSQSBBVDSKR-QMMMGPOBSA-N 0 0 187.239 0.174 10 0 ACAERN CC(C)OC(=O)C(=N)[C@@H](C)O 238170569 573862823 /nfs/dbraw/zinc/86/28/23/573862823.db2.gz POTMBHVPYOPLFU-RXMQYKEDSA-N 0 0 159.185 0.339 10 0 ACAERN Cc1nc(N)c2nc(C)nnc2n1 238548194 573862870 /nfs/dbraw/zinc/86/28/70/573862870.db2.gz MSELURFBJDTIFV-UHFFFAOYSA-N 0 0 176.183 0.014 10 0 ACAERN CC(C)[C@@H]1OC(=O)[C@@H]2CCCN21 238170518 573862889 /nfs/dbraw/zinc/86/28/89/573862889.db2.gz FTWZLDXGMKFVTB-YUMQZZPRSA-N 0 0 169.224 0.990 10 0 ACAERN CC1(C)OCO[C@@H]1CO 238171974 573862908 /nfs/dbraw/zinc/86/29/08/573862908.db2.gz KLGXYTUFFLLHQV-RXMQYKEDSA-N 0 0 132.159 0.130 10 0 ACAERN CSC[C@H](C)N1CC(=O)CC1=O 122940907 573862915 /nfs/dbraw/zinc/86/29/15/573862915.db2.gz HFTOCZHCMVPTON-LURJTMIESA-N 0 0 187.264 0.539 10 0 ACAERN C[C@@H]1CC[N@H+](C/C=C\C(=O)[O-])C[C@@H]1O 308457730 573862923 /nfs/dbraw/zinc/86/29/23/573862923.db2.gz YFUKQPLBFWCXTK-HVSMVGKISA-N 0 0 199.250 0.330 10 0 ACAERN OC1(C2CC2)CN(Cc2ncno2)C1 84377091 573862928 /nfs/dbraw/zinc/86/29/28/573862928.db2.gz XPUQMLDTCLPELP-UHFFFAOYSA-N 0 0 195.222 0.026 10 0 ACAERN C=C(NC(C)=O)C(=O)OC(C)C 238170512 573862943 /nfs/dbraw/zinc/86/29/43/573862943.db2.gz DRSRVFKMVGNDDK-UHFFFAOYSA-N 0 0 171.196 0.588 10 0 ACAERN F[C@H]1[C@@H](F)N2CCN1CC2 238547512 573862974 /nfs/dbraw/zinc/86/29/74/573862974.db2.gz CFBMNVWIJDITSF-OLQVQODUSA-N 0 0 148.156 0.209 10 0 ACAERN CC(C)O/C=C1/NC(=O)[N-]C1=O 238169921 573862995 /nfs/dbraw/zinc/86/29/95/573862995.db2.gz LUNPEJOEMGIIMF-HWKANZROSA-N 0 0 170.168 0.092 10 0 ACAERN CC(C)(C)C1(C(N)=O)COC1 259214187 573863003 /nfs/dbraw/zinc/86/30/03/573863003.db2.gz YPKIUBIAFUHIQA-UHFFFAOYSA-N 0 0 157.213 0.534 10 0 ACAERN C#[N+]CC(=O)N[C@H](CC(C)C)C(=O)[O-] 216701248 573863015 /nfs/dbraw/zinc/86/30/15/573863015.db2.gz MNKKCIOAVLJHIB-SSDOTTSWSA-N 0 0 198.222 0.521 10 0 ACAERN CC(C)[C@H]1C[C@H]2ON1CCC2=O 238171700 573863025 /nfs/dbraw/zinc/86/30/25/573863025.db2.gz AANAQLHTWRNTPR-VXNVDRBHSA-N 0 0 169.224 0.990 10 0 ACAERN O=C1[C@@H](F)[C@@H]1F 238547828 573863071 /nfs/dbraw/zinc/86/30/71/573863071.db2.gz AUAUHTQWENHIGY-LWMBPPNESA-N 0 0 92.044 0.245 10 0 ACAERN C#CCC[NH+]1CC([C@@H](C)C(=O)[O-])C1 130134594 573863085 /nfs/dbraw/zinc/86/30/85/573863085.db2.gz PUKQGTHZPUULHJ-MRVPVSSYSA-N 0 0 181.235 0.662 10 0 ACAERN Nc1nc2c(c(=O)[nH]1)CCSCC2 257890678 573863086 /nfs/dbraw/zinc/86/30/86/573863086.db2.gz WZRPZLFLKSDBMI-UHFFFAOYSA-N 0 0 197.263 0.596 10 0 ACAERN CC/C=C/COC(=O)CNC(C)=O 308457769 573863123 /nfs/dbraw/zinc/86/31/23/573863123.db2.gz GNIPWWHBTTYIEK-SNAWJCMRSA-N 0 0 185.223 0.632 10 0 ACAERN CC1(CCCO)[C@@H](O)CCC[C@@H]1O 238171747 573863147 /nfs/dbraw/zinc/86/31/47/573863147.db2.gz MZZNJPQUAOUIFT-IUCAKERBSA-N 0 0 188.267 0.671 10 0 ACAERN CC(C)CC[N@H+](C)C[C@H](N)C(=O)[O-] 43700270 573863168 /nfs/dbraw/zinc/86/31/68/573863168.db2.gz JXNFCNOVQLSBSL-QMMMGPOBSA-N 0 0 188.271 0.376 10 0 ACAERN CCC[N@H+](C[C@@H](N)C(=O)[O-])C(C)C 43700051 573863187 /nfs/dbraw/zinc/86/31/87/573863187.db2.gz JVVPCLAKSKGRNL-MRVPVSSYSA-N 0 0 188.271 0.519 10 0 ACAERN CC(=O)CN1N[C@@H](C(C)C)CC1=O 257891155 573863266 /nfs/dbraw/zinc/86/32/66/573863266.db2.gz NKLYKPRATXVCTD-MRVPVSSYSA-N 0 0 184.239 0.337 10 0 ACAERN COC(=O)[C@H](N)[C@@H](F)C(C)(C)C 257891230 573863298 /nfs/dbraw/zinc/86/32/98/573863298.db2.gz NNBQWLXACLQDFM-PHDIDXHHSA-N 0 0 177.219 0.871 10 0 ACAERN COC(=O)[C@H]1COCCN1CC1CC1 127413895 573863309 /nfs/dbraw/zinc/86/33/09/573863309.db2.gz HPIQOMFAOQQOET-SECBINFHSA-N 0 0 199.250 0.270 10 0 ACAERN CCCN1C[C@H](CO)COC1=O 259214080 573863320 /nfs/dbraw/zinc/86/33/20/573863320.db2.gz GINGLQVIRUKURE-SSDOTTSWSA-N 0 0 173.212 0.457 10 0 ACAERN C[C@@H]1CC[N@H+](C/C=C\C(=O)[O-])C[C@H]1O 308457726 573863329 /nfs/dbraw/zinc/86/33/29/573863329.db2.gz YFUKQPLBFWCXTK-BNEREYBLSA-N 0 0 199.250 0.330 10 0 ACAERN Cn1nnnc1[C@@H](O)[C@@H]1[C@H]2CCC[C@H]21 687948471 573863452 /nfs/dbraw/zinc/86/34/52/573863452.db2.gz NJHTZAHKVLDCMU-OSMVPFSASA-N 0 0 194.238 0.290 10 0 ACAERN CC(C)COC(=O)[C@H]1CNCCO1 43705379 573863463 /nfs/dbraw/zinc/86/34/63/573863463.db2.gz SMTWSQSBBVDSKR-MRVPVSSYSA-N 0 0 187.239 0.174 10 0 ACAERN CC(=O)OCc1ccc(=O)[nH]c1 238171427 573863484 /nfs/dbraw/zinc/86/34/84/573863484.db2.gz ZSQNPBMXBABTCR-UHFFFAOYSA-N 0 0 167.164 0.438 10 0 ACAERN COCCC[NH2+][C@H]1C[C@@H]1C(=O)[O-] 259215410 573863510 /nfs/dbraw/zinc/86/35/10/573863510.db2.gz JYTLDPNVNHHISP-BQBZGAKWSA-N 0 0 173.212 0.086 10 0 ACAERN CC(C)=C[C@H]1NC(=O)[C@@]1(C)O 238170833 573863525 /nfs/dbraw/zinc/86/35/25/573863525.db2.gz CXVURYSTVGHZAR-SVRRBLITSA-N 0 0 155.197 0.202 10 0 ACAERN Cc1cnccc1[C@H]1COCC(=O)N1 238546312 573863528 /nfs/dbraw/zinc/86/35/28/573863528.db2.gz GIRVEIKCSMUBCQ-SECBINFHSA-N 0 0 192.218 0.578 10 0 ACAERN CC(C)[C@@H]1OC(=O)C[C@@H]1[NH3+] 238170137 573863533 /nfs/dbraw/zinc/86/35/33/573863533.db2.gz PGCXTJJZZNACAR-FSPLSTOPSA-N 0 0 143.186 0.285 10 0 ACAERN CC(C)C[C@@]1(C)NC(=O)N(N)C1=O 238170779 573863546 /nfs/dbraw/zinc/86/35/46/573863546.db2.gz UUAXCQAETZAFLN-MRVPVSSYSA-N 0 0 185.227 0.217 10 0 ACAERN NOCC1(CCO)CCOCC1 257891218 573863551 /nfs/dbraw/zinc/86/35/51/573863551.db2.gz NMRGURGBFCRMJF-UHFFFAOYSA-N 0 0 175.228 0.056 10 0 ACAERN Cn1ncc2cc(O)cnc21 238548016 573863592 /nfs/dbraw/zinc/86/35/92/573863592.db2.gz GSTHFIMTFMMGRH-UHFFFAOYSA-N 0 0 149.153 0.674 10 0 ACAERN OC1(C2CC2)CN(c2ccncn2)C1 84376572 573863596 /nfs/dbraw/zinc/86/35/96/573863596.db2.gz YAJQEXUXMHBHJM-UHFFFAOYSA-N 0 0 191.234 0.438 10 0 ACAERN Cn1nnnc1[C@H](O)[C@@H]1[C@H]2CCC[C@H]21 687948473 573863645 /nfs/dbraw/zinc/86/36/45/573863645.db2.gz NJHTZAHKVLDCMU-VGRMVHKJSA-N 0 0 194.238 0.290 10 0 ACAERN CCN1C[C@@](C)(CCO)OC1=O 258165586 573863656 /nfs/dbraw/zinc/86/36/56/573863656.db2.gz YRHWTEZHUBWSIM-MRVPVSSYSA-N 0 0 173.212 0.600 10 0 ACAERN CC(C)[C@@H]1OC12C(=O)CCC2=O 238170871 573863666 /nfs/dbraw/zinc/86/36/66/573863666.db2.gz JWBMYXSESICHLZ-QMMMGPOBSA-N 0 0 168.192 0.712 10 0 ACAERN C=C/C=C\CN1C(=O)CC[C@@H]1CO 393565969 573864120 /nfs/dbraw/zinc/86/41/20/573864120.db2.gz LERWNNARUPLHIK-ZBJFTSOASA-N 0 0 181.235 0.712 10 0 ACAERN CO[C@@H](C)CCOC(=O)C1COC1 308457737 573863684 /nfs/dbraw/zinc/86/36/84/573863684.db2.gz GNAYJHJMQQALQT-ZETCQYMHSA-N 0 0 188.223 0.601 10 0 ACAERN C#CCC[NH+]1CC([C@H](C)C(=O)[O-])C1 130134424 573863727 /nfs/dbraw/zinc/86/37/27/573863727.db2.gz PUKQGTHZPUULHJ-QMMMGPOBSA-N 0 0 181.235 0.662 10 0 ACAERN CC(C)C1(O)CN(Cc2ncon2)C1 84376854 573863738 /nfs/dbraw/zinc/86/37/38/573863738.db2.gz WXPMOACFANJOBD-UHFFFAOYSA-N 0 0 197.238 0.272 10 0 ACAERN Cc1ccc([C@](C)(O)C(N)=O)cc1F 87284548 573863771 /nfs/dbraw/zinc/86/37/71/573863771.db2.gz KCPONBYORKMFRQ-JTQLQIEISA-N 0 0 197.209 0.827 10 0 ACAERN CCOC(C)(C)C[C@H](N)C(=O)OC 258975709 573863781 /nfs/dbraw/zinc/86/37/81/573863781.db2.gz DGTIAQGIYGDQHW-ZETCQYMHSA-N 0 0 189.255 0.692 10 0 ACAERN CC1(C)OCO[C@H]1CO 238172007 573863825 /nfs/dbraw/zinc/86/38/25/573863825.db2.gz KLGXYTUFFLLHQV-YFKPBYRVSA-N 0 0 132.159 0.130 10 0 ACAERN COC(=O)[C@H](N)[C@H](F)C(C)(C)C 257891232 573863850 /nfs/dbraw/zinc/86/38/50/573863850.db2.gz NNBQWLXACLQDFM-RITPCOANSA-N 0 0 177.219 0.871 10 0 ACAERN Nc1nccc([C@@H]2CCCOC2)n1 115885937 573863881 /nfs/dbraw/zinc/86/38/81/573863881.db2.gz LLJSFMFYIOHDIO-SSDOTTSWSA-N 0 0 179.223 0.953 10 0 ACAERN C/C=C(/CO)[C@@H](C)CCO 101407344 573863886 /nfs/dbraw/zinc/86/38/86/573863886.db2.gz QHQHLZGWLIABDT-UGWYQVJNSA-N 0 0 144.214 0.944 10 0 ACAERN C/C(=C/CO)[C@@H]1CC(C(C)(C)O)=NO1 308458313 573863910 /nfs/dbraw/zinc/86/39/10/573863910.db2.gz YNVWDXZYGYPTJT-NZGHECTNSA-N 0 0 199.250 0.841 10 0 ACAERN CCC[N@H+](C[C@@H](N)C(=O)[O-])C1CC1 43700042 573864130 /nfs/dbraw/zinc/86/41/30/573864130.db2.gz RZZJYMPAEQFSCM-MRVPVSSYSA-N 0 0 186.255 0.273 10 0 ACAERN C#[N+]CC(=O)N[C@@H](CC(C)C)C(=O)[O-] 216701294 573863918 /nfs/dbraw/zinc/86/39/18/573863918.db2.gz MNKKCIOAVLJHIB-ZETCQYMHSA-N 0 0 198.222 0.521 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H]1CNCCO1 43705341 573863948 /nfs/dbraw/zinc/86/39/48/573863948.db2.gz BPHVMOBPURFHHF-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CCC[C@H](O)CNC(=O)OCC 131490966 573864134 /nfs/dbraw/zinc/86/41/34/573864134.db2.gz ZQLCVBGGPBRMRY-ZETCQYMHSA-N 0 0 175.228 0.894 10 0 ACAERN COc1c(C=O)[nH]ccc1=O 258519232 573864150 /nfs/dbraw/zinc/86/41/50/573864150.db2.gz MCZGXQIPOYREAL-UHFFFAOYSA-N 0 0 153.137 0.608 10 0 ACAERN O=CNCc1ccoc1 101431105 573863987 /nfs/dbraw/zinc/86/39/87/573863987.db2.gz CRAHAVSLBNAIPI-UHFFFAOYSA-N 0 0 125.127 0.526 10 0 ACAERN CC(C)[C@H]1C[C@H](C)C(=O)NC1=O 238169891 573864006 /nfs/dbraw/zinc/86/40/06/573864006.db2.gz OLIDTFMQIFAQTB-NKWVEPMBSA-N 0 0 169.224 0.941 10 0 ACAERN CCN1[C@@H](O)Nc2ccccc2[C@H]1O 101436692 573864010 /nfs/dbraw/zinc/86/40/10/573864010.db2.gz QYRMSBKRXJGFTK-ZJUUUORDSA-N 0 0 194.234 0.701 10 0 ACAERN CCOCCN(N)CCOCC 131514107 573864039 /nfs/dbraw/zinc/86/40/39/573864039.db2.gz DIMFHNJAHIYHJX-UHFFFAOYSA-N 0 0 176.260 0.235 10 0 ACAERN C[N@H+](C[C@@H](N)C(=O)[O-])C1CCCC1 43700037 573864065 /nfs/dbraw/zinc/86/40/65/573864065.db2.gz KKMLGEHNEKDCPN-MRVPVSSYSA-N 0 0 186.255 0.273 10 0 ACAERN CC(=O)[C@@H]1C[C@]12CCOC2=O 238171859 573864138 /nfs/dbraw/zinc/86/41/38/573864138.db2.gz OWUCWDDQOAOTJH-POYBYMJQSA-N 0 0 154.165 0.529 10 0 ACAERN OC[C@H]1CO[C@@H](C2CCC2)O1 258439660 573867515 /nfs/dbraw/zinc/86/75/15/573867515.db2.gz GJRUDZBHFSXKBZ-JGVFFNPUSA-N 0 0 158.197 0.520 10 0 ACAERN NC(=O)COc1ccc(Cl)cn1 238549165 573867520 /nfs/dbraw/zinc/86/75/20/573867520.db2.gz YKGIPXIZAOXOAT-UHFFFAOYSA-N 0 0 186.598 0.599 10 0 ACAERN C[NH2+][C@H](CN(C)C(C)(C)C)C(=O)[O-] 258974489 573867527 /nfs/dbraw/zinc/86/75/27/573867527.db2.gz BWROUIRSHAEUTJ-SSDOTTSWSA-N 0 0 188.271 0.389 10 0 ACAERN Cn1nc(CO)c2cccnc21 238540877 573867569 /nfs/dbraw/zinc/86/75/69/573867569.db2.gz LJVSNTNIRGAWHU-UHFFFAOYSA-N 0 0 163.180 0.461 10 0 ACAERN CC(C)(O)C(=O)[C@H]1CCC=NO1 238172200 573867583 /nfs/dbraw/zinc/86/75/83/573867583.db2.gz YIEPOHZTIFXPTO-ZCFIWIBFSA-N 0 0 171.196 0.491 10 0 ACAERN COC(=O)[C@@H](O)c1c(C)ccnc1N 84379045 573868491 /nfs/dbraw/zinc/86/84/91/573868491.db2.gz PKRCQXDDOYSMPU-ZETCQYMHSA-N 0 0 196.206 0.179 10 0 ACAERN Cc1nc(N)cc2ncn(C)c12 258438657 573867977 /nfs/dbraw/zinc/86/79/77/573867977.db2.gz DUDBVRDCPIIAHO-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN C[C@@H](C(=O)[O-])C1CN(CCC#N)C1 130151906 573868503 /nfs/dbraw/zinc/86/85/03/573868503.db2.gz POABNLWWVBIXOM-SSDOTTSWSA-N 0 0 182.223 0.553 10 0 ACAERN CNOCC[C@@H]1CCOC1 258438817 573868523 /nfs/dbraw/zinc/86/85/23/573868523.db2.gz DVTJBSCGNFGQMP-ZETCQYMHSA-N 0 0 145.202 0.564 10 0 ACAERN Cn1cc([C@H]([NH3+])CCCC(=O)[O-])cn1 20476900 573868540 /nfs/dbraw/zinc/86/85/40/573868540.db2.gz UUTXPXYVJKKLRD-MRVPVSSYSA-N 0 0 197.238 0.675 10 0 ACAERN CCc1cnnc(CCCO)n1 258440654 573868975 /nfs/dbraw/zinc/86/89/75/573868975.db2.gz DYECGCNWJMZXNV-UHFFFAOYSA-N 0 0 167.212 0.359 10 0 ACAERN NC(=O)[C@@]1(Cl)C[C@H]2C=C[C@@H]1O2 238548374 573867465 /nfs/dbraw/zinc/86/74/65/573867465.db2.gz NGIBVYLLBWHJHE-JCGDXUMPSA-N 0 0 173.599 0.177 10 0 ACAERN CN(C)/C=C1\SC(=N)NC1=O 101450808 573867466 /nfs/dbraw/zinc/86/74/66/573867466.db2.gz VTNAXBPOWSLJJU-ARJAWSKDSA-N 0 0 171.225 0.187 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H](CC(N)=O)C1 215455165 573868989 /nfs/dbraw/zinc/86/89/89/573868989.db2.gz YQLZVEDJOHPAQN-HTQZYQBOSA-N 0 0 184.239 0.167 10 0 ACAERN CC[C@@H](C)CN1C(=O)CC[C@H](N)C1=O 84386610 573867479 /nfs/dbraw/zinc/86/74/79/573867479.db2.gz SVECEKMPHNLRQA-SFYZADRCSA-N 0 0 198.266 0.509 10 0 ACAERN CNC(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 125306110 573867481 /nfs/dbraw/zinc/86/74/81/573867481.db2.gz XHSPDFUHGFYDIP-RNFRBKRXSA-N 0 0 171.244 0.008 10 0 ACAERN COc1ccc(F)cc1CNCNN 258974045 573867598 /nfs/dbraw/zinc/86/75/98/573867598.db2.gz BSZUZSDYBGZADJ-UHFFFAOYSA-N 0 0 199.229 0.345 10 0 ACAERN Cc1cccc2c(O)c[nH]c(=O)c12 238549210 573867662 /nfs/dbraw/zinc/86/76/62/573867662.db2.gz GSTYFLZTCOJSOA-UHFFFAOYSA-N 0 0 175.187 0.921 10 0 ACAERN CC(C)c1nc([C@H]2C[NH2+]CCN2)c[nH]1 238162809 573867673 /nfs/dbraw/zinc/86/76/73/573867673.db2.gz WFFUWOZFPPTRRF-MRVPVSSYSA-N 0 0 194.282 0.767 10 0 ACAERN O=C([O-])[C@@H]1CCC12C[NH2+]C2 258440849 573867687 /nfs/dbraw/zinc/86/76/87/573867687.db2.gz FAVZHHYPCRTOMQ-YFKPBYRVSA-N 0 0 141.170 0.071 10 0 ACAERN Cc1c(O)ccc2c1NC(=O)C2=O 238540826 573867771 /nfs/dbraw/zinc/86/77/71/573867771.db2.gz UXNUPNTUBAJFQM-UHFFFAOYSA-N 0 0 177.159 0.835 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H](CC(N)=O)C1 215455075 573867772 /nfs/dbraw/zinc/86/77/72/573867772.db2.gz YQLZVEDJOHPAQN-JGVFFNPUSA-N 0 0 184.239 0.167 10 0 ACAERN CC(=O)[C@@H]1OC(C)(C)OC[C@H]1O 238172456 573867779 /nfs/dbraw/zinc/86/77/79/573867779.db2.gz XZIRSQSPQOLZFD-RQJHMYQMSA-N 0 0 174.196 0.088 10 0 ACAERN CC(C)(O)C(=O)c1ccon1 238172422 573867814 /nfs/dbraw/zinc/86/78/14/573867814.db2.gz KYTOJXVUAHSLPP-UHFFFAOYSA-N 0 0 155.153 0.628 10 0 ACAERN CC(=O)N[C@H]1CC[C@@H](CC(N)=O)C1 215455211 573867856 /nfs/dbraw/zinc/86/78/56/573867856.db2.gz YQLZVEDJOHPAQN-SFYZADRCSA-N 0 0 184.239 0.167 10 0 ACAERN COC(=O)c1nccc(CO)c1OC 238362173 573867882 /nfs/dbraw/zinc/86/78/82/573867882.db2.gz LCCYROMKCAMTLP-UHFFFAOYSA-N 0 0 197.190 0.369 10 0 ACAERN Cc1nc2c(=O)[nH]cc-2[nH]c1C 238540267 573867910 /nfs/dbraw/zinc/86/79/10/573867910.db2.gz SLWKWUGYQUBVCW-UHFFFAOYSA-N 0 0 163.180 0.337 10 0 ACAERN CC(=O)c1sccc1CC(N)=O 238162989 573867949 /nfs/dbraw/zinc/86/79/49/573867949.db2.gz OTSBIEZZYBAHJD-UHFFFAOYSA-N 0 0 183.232 0.979 10 0 ACAERN CC(C)[C@@H]1C(=O)CCC(=O)N1C 238172494 573867979 /nfs/dbraw/zinc/86/79/79/573867979.db2.gz IFVLTBXGCWDLCS-SECBINFHSA-N 0 0 169.224 0.832 10 0 ACAERN CC(=O)[C@@H]1OC(C)(C)OC[C@@H]1O 238172438 573868016 /nfs/dbraw/zinc/86/80/16/573868016.db2.gz XZIRSQSPQOLZFD-BQBZGAKWSA-N 0 0 174.196 0.088 10 0 ACAERN CC(C)OC[C@@H]([NH3+])CC(=O)[O-] 258973696 573868044 /nfs/dbraw/zinc/86/80/44/573868044.db2.gz DCRPJJXXKMLJDJ-LURJTMIESA-N 0 0 161.201 0.213 10 0 ACAERN Cc1ccc(C(=O)CCO)cn1 238549378 573868055 /nfs/dbraw/zinc/86/80/55/573868055.db2.gz QIIMLWWQGSPDRK-UHFFFAOYSA-N 0 0 165.192 0.955 10 0 ACAERN C[N@@H+]1CC[C@@H](SCCC(=O)[O-])C1 258975207 573868056 /nfs/dbraw/zinc/86/80/56/573868056.db2.gz DMHYSEGKLGEISY-SSDOTTSWSA-N 0 0 189.280 0.898 10 0 ACAERN Cc1ccc([C@H]2C[C@H]2CO)nn1 238549145 573868082 /nfs/dbraw/zinc/86/80/82/573868082.db2.gz HBWOQCAXXCMHRV-YUMQZZPRSA-N 0 0 164.208 0.881 10 0 ACAERN CC(C)[N@H+](C)C[C@H](O)CCC(=O)[O-] 258979210 573870903 /nfs/dbraw/zinc/87/09/03/573870903.db2.gz LWNQENUHHURDEM-MRVPVSSYSA-N 0 0 189.255 0.552 10 0 ACAERN OC[C@]1(O)CCc2c(O)cccc2C1 257889579 573868120 /nfs/dbraw/zinc/86/81/20/573868120.db2.gz WUHIXHOCEODGJJ-NSHDSACASA-N 0 0 194.230 0.604 10 0 ACAERN Cc1nc2n(c1C=O)CC(C)(C)NC2 238540288 573868135 /nfs/dbraw/zinc/86/81/35/573868135.db2.gz IXDCMSCNFBBZFW-UHFFFAOYSA-N 0 0 193.250 0.886 10 0 ACAERN CC(C)OC[C@H]([NH3+])CC(=O)[O-] 258973697 573868149 /nfs/dbraw/zinc/86/81/49/573868149.db2.gz DCRPJJXXKMLJDJ-ZCFIWIBFSA-N 0 0 161.201 0.213 10 0 ACAERN CC(C)(C)[C@@H]1OC(=O)[C@H]2CC(=O)CN12 238162930 573868154 /nfs/dbraw/zinc/86/81/54/573868154.db2.gz UCAXJZSOXIHODN-APPZFPTMSA-N 0 0 197.234 0.559 10 0 ACAERN O=C(NCCCO)[C@@H]1CC[C@H](F)C1 393566013 573868172 /nfs/dbraw/zinc/86/81/72/573868172.db2.gz RLWCUKAZIIPXBJ-SFYZADRCSA-N 0 0 189.230 0.623 10 0 ACAERN CC(=O)[C@@H]1CCC=C[C@H]1O 238162783 573868223 /nfs/dbraw/zinc/86/82/23/573868223.db2.gz PSOPKVKYEDTMCS-JGVFFNPUSA-N 0 0 140.182 0.903 10 0 ACAERN CO[C@H](C(=O)c1ncn(C)n1)C(C)C 714762618 573868254 /nfs/dbraw/zinc/86/82/54/573868254.db2.gz DKNAGPBEPFGNOJ-QMMMGPOBSA-N 0 0 197.238 0.669 10 0 ACAERN CC(C)[C@@H]1C[C@H]2ON1CCC2=O 238163134 573868257 /nfs/dbraw/zinc/86/82/57/573868257.db2.gz AANAQLHTWRNTPR-IONNQARKSA-N 0 0 169.224 0.990 10 0 ACAERN CC(C)[C@@H]1C[C@H](C)C(=O)NC1=O 238161418 573868272 /nfs/dbraw/zinc/86/82/72/573868272.db2.gz OLIDTFMQIFAQTB-BQBZGAKWSA-N 0 0 169.224 0.941 10 0 ACAERN CC(=O)N[C@@H]1CC(=O)O[C@H]1CC(C)C 238162480 573868287 /nfs/dbraw/zinc/86/82/87/573868287.db2.gz GHOMAGGWVDPJJG-BDAKNGLRSA-N 0 0 199.250 0.853 10 0 ACAERN C/C=C\CO[C@@H](C)C(N)=O 212946528 573870914 /nfs/dbraw/zinc/87/09/14/573870914.db2.gz CZCATVYYSLNPHA-SYDCGGLASA-N 0 0 143.186 0.453 10 0 ACAERN Cn1c(=O)oc2ccc(C(N)N)cc21 259575565 573868301 /nfs/dbraw/zinc/86/83/01/573868301.db2.gz YWZUGAYGHMSLIH-UHFFFAOYSA-N 0 0 193.206 0.048 10 0 ACAERN O=C(NCCCO)[C@H]1CC[C@H](F)C1 393566014 573868302 /nfs/dbraw/zinc/86/83/02/573868302.db2.gz RLWCUKAZIIPXBJ-YUMQZZPRSA-N 0 0 189.230 0.623 10 0 ACAERN OC/C=C/O/C=C/CO 101436317 573868323 /nfs/dbraw/zinc/86/83/23/573868323.db2.gz NYGDGWBORLPEAB-IJIVKGSJSA-N 0 0 130.143 0.015 10 0 ACAERN CC1(C)N[C@@H](C2CC2)NC1=O 238172436 573868425 /nfs/dbraw/zinc/86/84/25/573868425.db2.gz CXOWBIXJCUOCLX-LURJTMIESA-N 0 0 154.213 0.221 10 0 ACAERN Cc1cn(C2CC=CC2)c(=O)[nH]c1=O 238548517 573868447 /nfs/dbraw/zinc/86/84/47/573868447.db2.gz IGRVDCDXFZREON-UHFFFAOYSA-N 0 0 192.218 0.736 10 0 ACAERN CC(=O)C1=C(O)CC(=O)CC1 238161826 573868469 /nfs/dbraw/zinc/86/84/69/573868469.db2.gz YTKJTWNXIZNHNF-ZETCQYMHSA-N 0 0 154.165 0.514 10 0 ACAERN Nc1cnncc1C[C@H]1CCCO1 257889783 573868580 /nfs/dbraw/zinc/86/85/80/573868580.db2.gz GMFCFYKCBGTPIZ-MRVPVSSYSA-N 0 0 179.223 0.780 10 0 ACAERN CC(C)(C)[C@@]1(C)CNC(=O)C(=O)N1 258975152 573868581 /nfs/dbraw/zinc/86/85/81/573868581.db2.gz DLNIATWWMGHBHB-SECBINFHSA-N 0 0 184.239 0.037 10 0 ACAERN Cc1cccc([C@]([NH3+])(CO)C(=O)[O-])c1 238548304 573868582 /nfs/dbraw/zinc/86/85/82/573868582.db2.gz FCBGQYSDUHOONS-SNVBAGLBSA-N 0 0 195.218 0.226 10 0 ACAERN COCCN(C(=O)COC)C(C)C 131430961 573868583 /nfs/dbraw/zinc/86/85/83/573868583.db2.gz HFQHQYKBUVXZLA-UHFFFAOYSA-N 0 0 189.255 0.516 10 0 ACAERN O=C([O-])[C@@H](O)[C@@H]1[NH2+]Cc2ccccc21 84379320 573868587 /nfs/dbraw/zinc/86/85/87/573868587.db2.gz QGRQNCJMHWFQRQ-BDAKNGLRSA-N 0 0 193.202 0.276 10 0 ACAERN COc1ccc(CN(C)CNN)cc1 258976860 573868605 /nfs/dbraw/zinc/86/86/05/573868605.db2.gz CADIZWIRHJDBEP-UHFFFAOYSA-N 0 0 195.266 0.548 10 0 ACAERN COC(=O)[C@@H](CON)C1CC1 258440924 573868628 /nfs/dbraw/zinc/86/86/28/573868628.db2.gz FBFAFGBNXPBMNP-LURJTMIESA-N 0 0 159.185 0.076 10 0 ACAERN CC[C@@H](O)C(=O)NC1(COC)CC1 308455333 573868629 /nfs/dbraw/zinc/86/86/29/573868629.db2.gz FUKRIATYJYYXGP-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN O=C1CN[C@H](c2cccc(O)c2)C1 258975508 573868655 /nfs/dbraw/zinc/86/86/55/573868655.db2.gz UZMUMGRIXLPELK-JTQLQIEISA-N 0 0 177.203 0.996 10 0 ACAERN CC(C)[C@@H]1C[C@H]([C@@H](C)O)OC1=O 238162821 573868681 /nfs/dbraw/zinc/86/86/81/573868681.db2.gz RHZYFAQSUAJIFT-GJMOJQLCSA-N 0 0 172.224 0.955 10 0 ACAERN COC(=O)/C=C\N(C)C1CCOCC1 211625933 573868692 /nfs/dbraw/zinc/86/86/92/573868692.db2.gz LJHMSTRNPRYQSQ-UTCJRWHESA-N 0 0 199.250 0.784 10 0 ACAERN OCCc1cn2ncccc2n1 79745431 573868724 /nfs/dbraw/zinc/86/87/24/573868724.db2.gz DNZLKKHKEIIGAI-UHFFFAOYSA-N 0 0 163.180 0.264 10 0 ACAERN O[C@H]1CCc2nc(C3CCC3)nn2C1 258439291 573868806 /nfs/dbraw/zinc/86/88/06/573868806.db2.gz PBOJAUFWSYCHIJ-QMMMGPOBSA-N 0 0 193.250 0.853 10 0 ACAERN C[N@H+](/C=C\C(=O)[O-])C1CCOCC1 211625855 573868807 /nfs/dbraw/zinc/86/88/07/573868807.db2.gz FHKTUNCVWJTSIK-DJWKRKHSSA-N 0 0 185.223 0.696 10 0 ACAERN O=C([O-])C[C@H]1CC[N@@H+]([C@@H]2CCOC2)C1 84380760 573868810 /nfs/dbraw/zinc/86/88/10/573868810.db2.gz BSIQAOHMSBAKPX-RKDXNWHRSA-N 0 0 199.250 0.572 10 0 ACAERN CC(C)c1nc([C@@H]2C[NH2+]CCN2)c[nH]1 238162642 573868844 /nfs/dbraw/zinc/86/88/44/573868844.db2.gz WFFUWOZFPPTRRF-QMMMGPOBSA-N 0 0 194.282 0.767 10 0 ACAERN CC1=NO[C@]2(C1)CC(C)(C)NC(=O)N2 238172264 573868875 /nfs/dbraw/zinc/86/88/75/573868875.db2.gz DCRIMNQZWUUJOH-SECBINFHSA-N 0 0 197.238 0.960 10 0 ACAERN CCC(=O)C[C@H](C)CO 101438488 573868905 /nfs/dbraw/zinc/86/89/05/573868905.db2.gz QJDXZJKPHWBXIB-LURJTMIESA-N 0 0 130.187 0.984 10 0 ACAERN C[C@H](C(=O)[O-])C1CN(CCC#N)C1 130151724 573868906 /nfs/dbraw/zinc/86/89/06/573868906.db2.gz POABNLWWVBIXOM-ZETCQYMHSA-N 0 0 182.223 0.553 10 0 ACAERN CC(C)[C@@H]1C[C@H](O)[C@@H](C(=O)[O-])C[NH2+]1 238162656 573868924 /nfs/dbraw/zinc/86/89/24/573868924.db2.gz BZGQAZOZEOSESY-FXQIFTODSA-N 0 0 187.239 0.066 10 0 ACAERN C[N@@H+]1CCC[C@@H](c2c[nH]c(CO)n2)C1 259216520 573868928 /nfs/dbraw/zinc/86/89/28/573868928.db2.gz YXEHCCHJGKONHQ-MRVPVSSYSA-N 0 0 195.266 0.711 10 0 ACAERN CC(C)C[C@@H]1OC(=O)C[C@H]1O 238162506 573868947 /nfs/dbraw/zinc/86/89/47/573868947.db2.gz KGJVNJDVAMJVET-RQJHMYQMSA-N 0 0 158.197 0.709 10 0 ACAERN CC(=O)N[C@H]1CC[C@H](CC(N)=O)C1 215455118 573868952 /nfs/dbraw/zinc/86/89/52/573868952.db2.gz YQLZVEDJOHPAQN-YUMQZZPRSA-N 0 0 184.239 0.167 10 0 ACAERN Cc1ccsc1NC[C@@H](O)CO 258974039 573868957 /nfs/dbraw/zinc/86/89/57/573868957.db2.gz LQJQDAJZJPTSMK-SSDOTTSWSA-N 0 0 187.264 0.822 10 0 ACAERN CN(CCc1ccc(F)cc1)CNN 258977004 573869030 /nfs/dbraw/zinc/86/90/30/573869030.db2.gz CDXLWOHMNMKATB-UHFFFAOYSA-N 0 0 197.257 0.721 10 0 ACAERN CO[C@@H](CN(C)N)c1cccc(O)c1 257891664 573869113 /nfs/dbraw/zinc/86/91/13/573869113.db2.gz XEQAUWVBNLDWFB-JTQLQIEISA-N 0 0 196.250 0.885 10 0 ACAERN OC[C@H]1CO[C@H](C2CCC2)O1 258439663 573869120 /nfs/dbraw/zinc/86/91/20/573869120.db2.gz GJRUDZBHFSXKBZ-YUMQZZPRSA-N 0 0 158.197 0.520 10 0 ACAERN CC1=NSC(C)(C)[C@@H](O)N1 238172477 573869123 /nfs/dbraw/zinc/86/91/23/573869123.db2.gz YRMQYWKKBFUWJL-RXMQYKEDSA-N 0 0 160.242 0.753 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(C)nc1 84379139 573869189 /nfs/dbraw/zinc/86/91/89/573869189.db2.gz QAAICQUNIRWVHP-QMMMGPOBSA-N 0 0 181.191 0.596 10 0 ACAERN CC(=O)c1occ(CO)c1CO 238161943 573869196 /nfs/dbraw/zinc/86/91/96/573869196.db2.gz UEYGPMOJIDCIRF-UHFFFAOYSA-N 0 0 170.164 0.467 10 0 ACAERN Cn1[nH]c(=O)c2cccc(O)c21 258443172 573869204 /nfs/dbraw/zinc/86/92/04/573869204.db2.gz FEHILZVVASHXLW-UHFFFAOYSA-N 0 0 164.164 0.572 10 0 ACAERN O=C([O-])/C=C\C[NH2+]Cc1cccnn1 308459469 573869206 /nfs/dbraw/zinc/86/92/06/573869206.db2.gz ZIKKTTHAESANGK-RQOWECAXSA-N 0 0 193.206 0.207 10 0 ACAERN CC(=O)c1noc(=O)cc1C 238161519 573869221 /nfs/dbraw/zinc/86/92/21/573869221.db2.gz GBZIQZFWRJXRGX-UHFFFAOYSA-N 0 0 153.137 0.546 10 0 ACAERN CC(C)[C@@H]([NH3+])C[P@@](C)(=O)[O-] 238163111 573869252 /nfs/dbraw/zinc/86/92/52/573869252.db2.gz ODBCAXNLIVSZOO-LURJTMIESA-N 0 0 165.173 0.870 10 0 ACAERN O=C([O-])C[C@@H]1CC[N@@H+]([C@@H]2CCOC2)C1 84380759 573869291 /nfs/dbraw/zinc/86/92/91/573869291.db2.gz BSIQAOHMSBAKPX-DTWKUNHWSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@@H](N[C@H](C)c1ccoc1)C(N)=O 87289749 573869327 /nfs/dbraw/zinc/86/93/27/573869327.db2.gz LLLIKBWLCUJDET-RNFRBKRXSA-N 0 0 182.223 0.804 10 0 ACAERN Cc1cccc([C@H](O)CON)c1 258440829 573869337 /nfs/dbraw/zinc/86/93/37/573869337.db2.gz FAIQQTUTZIJDSN-SECBINFHSA-N 0 0 167.208 0.919 10 0 ACAERN OC[C@H]1CO[C@H](C2CCOCC2)O1 258439711 573869344 /nfs/dbraw/zinc/86/93/44/573869344.db2.gz GKPMBAAUXUGTBI-IUCAKERBSA-N 0 0 188.223 0.147 10 0 ACAERN CCCOCc1ncc(OC)c(N)n1 308459189 573869366 /nfs/dbraw/zinc/86/93/66/573869366.db2.gz FAINBXHDZDIMHV-UHFFFAOYSA-N 0 0 197.238 0.994 10 0 ACAERN Nc1nc(CCO)nc2c1CSC2 257889661 573869373 /nfs/dbraw/zinc/86/93/73/573869373.db2.gz WWIZSTVBJDTMCC-UHFFFAOYSA-N 0 0 197.263 0.340 10 0 ACAERN OC[C@H]1CO[C@@H](C2CCOCC2)O1 258439709 573869386 /nfs/dbraw/zinc/86/93/86/573869386.db2.gz GKPMBAAUXUGTBI-DTWKUNHWSA-N 0 0 188.223 0.147 10 0 ACAERN CC(=O)[C@@H]1CN[C@@H](CC(C)C)C(=O)N1 238161684 573869396 /nfs/dbraw/zinc/86/93/96/573869396.db2.gz CVEPICZWBVEELT-IUCAKERBSA-N 0 0 198.266 0.078 10 0 ACAERN COC(=O)[C@@H](O)c1cncc(F)c1 84378998 573869467 /nfs/dbraw/zinc/86/94/67/573869467.db2.gz CXRBNVMBJGZZDG-ZETCQYMHSA-N 0 0 185.154 0.427 10 0 ACAERN C[C@@H](C[NH+]1CCCC1)N/C=C\C(=O)[O-] 308458964 573869490 /nfs/dbraw/zinc/86/94/90/573869490.db2.gz ZBANEWCUERUXAI-WBSSQXGSSA-N 0 0 198.266 0.659 10 0 ACAERN CO[N-]C(=O)C[N@H+](C)[C@H]1CC1(C)C 308455282 573870965 /nfs/dbraw/zinc/87/09/65/573870965.db2.gz FTMYWDKIAWKYLP-ZETCQYMHSA-N 0 0 186.255 0.394 10 0 ACAERN CN(C)Cc1nc(N)c[nH]1 257891322 573869500 /nfs/dbraw/zinc/86/95/00/573869500.db2.gz MHCWOTYMELAOEG-UHFFFAOYSA-N 0 0 140.190 0.054 10 0 ACAERN NOC[C@@H](O)c1ccc(O)cc1 258438896 573869510 /nfs/dbraw/zinc/86/95/10/573869510.db2.gz DWKUQGPUWHCBFN-MRVPVSSYSA-N 0 0 169.180 0.316 10 0 ACAERN CNOCC[C@H]1CCOC1 258438813 573869552 /nfs/dbraw/zinc/86/95/52/573869552.db2.gz DVTJBSCGNFGQMP-SSDOTTSWSA-N 0 0 145.202 0.564 10 0 ACAERN NNCCc1cccc(O)c1 258440616 573869560 /nfs/dbraw/zinc/86/95/60/573869560.db2.gz DXTKDZSCPKJGII-UHFFFAOYSA-N 0 0 152.197 0.398 10 0 ACAERN OCCCc1nc(CCO)co1 258166830 573869578 /nfs/dbraw/zinc/86/95/78/573869578.db2.gz XDWNZZQRGAGGJO-UHFFFAOYSA-N 0 0 171.196 0.134 10 0 ACAERN NC(=O)c1cccc2c1NCC(=O)N2 238555664 573869583 /nfs/dbraw/zinc/86/95/83/573869583.db2.gz OOSKHQFUWUPTTM-UHFFFAOYSA-N 0 0 191.190 0.150 10 0 ACAERN CC(=O)N1CCCC[C@@H]1C(N)=S 79814928 573869600 /nfs/dbraw/zinc/86/96/00/573869600.db2.gz UIARHZOEBXEGBE-SSDOTTSWSA-N 0 0 186.280 0.674 10 0 ACAERN CCCCNc1cc(=O)c1=O 101548878 573869606 /nfs/dbraw/zinc/86/96/06/573869606.db2.gz CODMFIMCYMUKIC-UHFFFAOYSA-N 0 0 153.181 0.495 10 0 ACAERN CO[C@@](C)(Cn1nnnc1N)C1CC1 308458645 573869619 /nfs/dbraw/zinc/86/96/19/573869619.db2.gz CMEJVHYQWXATTR-QMMMGPOBSA-N 0 0 197.242 0.070 10 0 ACAERN NC(=O)c1cccc2c1N[C@H](CO)C2 238555597 573869694 /nfs/dbraw/zinc/86/96/94/573869694.db2.gz IKHSRHCDVHLIAV-ZETCQYMHSA-N 0 0 192.218 0.114 10 0 ACAERN CC(C)=C[C@@H](O)CCO 238162907 573869709 /nfs/dbraw/zinc/86/97/09/573869709.db2.gz MXLZFVGOKXSVPJ-ZETCQYMHSA-N 0 0 130.187 0.696 10 0 ACAERN C[C@@H]1CN([C@@H]2CC23CC3)C(=O)NC1=O 715364908 573869723 /nfs/dbraw/zinc/86/97/23/573869723.db2.gz RHMYHWFZPQQHRQ-RNFRBKRXSA-N 0 0 194.234 0.727 10 0 ACAERN NOC[C@H](CO)c1cccc(F)c1 257889383 573869746 /nfs/dbraw/zinc/86/97/46/573869746.db2.gz NEQNDUJQYPRKII-QMMMGPOBSA-N 0 0 185.198 0.792 10 0 ACAERN Cc1c(C=O)[nH]c(CO)c1C 238541135 573869748 /nfs/dbraw/zinc/86/97/48/573869748.db2.gz DZBJSQGZYLHCKZ-UHFFFAOYSA-N 0 0 153.181 0.936 10 0 ACAERN CC(=O)N[C@H]1CC(=O)O[C@H]1CC(C)C 238162348 573869756 /nfs/dbraw/zinc/86/97/56/573869756.db2.gz GHOMAGGWVDPJJG-IUCAKERBSA-N 0 0 199.250 0.853 10 0 ACAERN C[N@@H+]1CCC[C@H](c2c[nH]c(CO)n2)C1 259216525 573869791 /nfs/dbraw/zinc/86/97/91/573869791.db2.gz YXEHCCHJGKONHQ-QMMMGPOBSA-N 0 0 195.266 0.711 10 0 ACAERN CC(=O)N1CCCC[C@H]1C(N)=S 79814931 573869834 /nfs/dbraw/zinc/86/98/34/573869834.db2.gz UIARHZOEBXEGBE-ZETCQYMHSA-N 0 0 186.280 0.674 10 0 ACAERN Cc1ccc([C@H]2OC[C@H](CO)O2)o1 238550058 573869826 /nfs/dbraw/zinc/86/98/26/573869826.db2.gz ODLLLBLPJHOGBS-CBAPKCEASA-N 0 0 184.191 0.994 10 0 ACAERN Cc1ccc([C@H]2NNC(=O)[C@@H]2O)cc1 238549786 573869853 /nfs/dbraw/zinc/86/98/53/573869853.db2.gz JYOPWIDVSHLCDM-RKDXNWHRSA-N 0 0 192.218 0.031 10 0 ACAERN C[C@]1(c2ccoc2)CC(=O)NC1=O 87290794 573869887 /nfs/dbraw/zinc/86/98/87/573869887.db2.gz UGANKAHVIVGLFC-SECBINFHSA-N 0 0 179.175 0.584 10 0 ACAERN Cc1ccc([C@H]2OC[C@@H](CO)O2)o1 238550021 573869900 /nfs/dbraw/zinc/86/99/00/573869900.db2.gz ODLLLBLPJHOGBS-APPZFPTMSA-N 0 0 184.191 0.994 10 0 ACAERN COCCOC[C@@H]1C[C@@H](O)CCO1 393567229 573869945 /nfs/dbraw/zinc/86/99/45/573869945.db2.gz VOAZSBQWSHFKTB-IUCAKERBSA-N 0 0 190.239 0.189 10 0 ACAERN CCCCC[C@H](NN)c1cn(C)nn1 308459080 573869947 /nfs/dbraw/zinc/86/99/47/573869947.db2.gz FRCZKIJWEIXGQZ-QMMMGPOBSA-N 0 0 197.286 0.900 10 0 ACAERN Cn1ccc(C[C@@](C)([NH3+])C(=O)[O-])c1 238549689 573869978 /nfs/dbraw/zinc/86/99/78/573869978.db2.gz PYUMTNOMZYESSG-SECBINFHSA-N 0 0 182.223 0.370 10 0 ACAERN CC(=O)[C@H]1CN[C@@H](CC(C)C)C(=O)N1 238161799 573869983 /nfs/dbraw/zinc/86/99/83/573869983.db2.gz CVEPICZWBVEELT-DTWKUNHWSA-N 0 0 198.266 0.078 10 0 ACAERN O=C1Cc2ncc(F)cc2CN1 238550071 573869999 /nfs/dbraw/zinc/86/99/99/573869999.db2.gz YLZXMPKQVCIVIL-UHFFFAOYSA-N 0 0 166.155 0.393 10 0 ACAERN CC(C)(C)[C@@H]1OC(=O)[C@@H]2CC(=O)CN21 238162886 573870032 /nfs/dbraw/zinc/87/00/32/573870032.db2.gz UCAXJZSOXIHODN-CBAPKCEASA-N 0 0 197.234 0.559 10 0 ACAERN COCC(=O)N(C)c1ccncn1 308458568 573870073 /nfs/dbraw/zinc/87/00/73/573870073.db2.gz GSTGSORYDUPZPW-UHFFFAOYSA-N 0 0 181.195 0.086 10 0 ACAERN CO[C@H](CN(C)N)c1cccc(O)c1 257891666 573870115 /nfs/dbraw/zinc/87/01/15/573870115.db2.gz XEQAUWVBNLDWFB-SNVBAGLBSA-N 0 0 196.250 0.885 10 0 ACAERN Cc1cn([C@@H]2C=CCC2)c(=O)[nH]c1=O 238550010 573870120 /nfs/dbraw/zinc/87/01/20/573870120.db2.gz ZWPYLAUEIMCVRL-MRVPVSSYSA-N 0 0 192.218 0.736 10 0 ACAERN CCOc1cnccc1[C@@H]([NH3+])C(=O)[O-] 107363633 573870175 /nfs/dbraw/zinc/87/01/75/573870175.db2.gz CIZSSQMLASXSKS-MRVPVSSYSA-N 0 0 196.206 0.565 10 0 ACAERN CCN(C(=O)NCCCO)C1CC1 308459299 573870231 /nfs/dbraw/zinc/87/02/31/573870231.db2.gz GXVZUJKUQSGUSL-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN CN(CCCCO)C(=O)NC1CC1 308458533 573870312 /nfs/dbraw/zinc/87/03/12/573870312.db2.gz GRZIYIHHTPCFRW-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN Nc1nnsc1C(=O)N1CCCC1 257891282 573870345 /nfs/dbraw/zinc/87/03/45/573870345.db2.gz IZFYRKKJVBMLMY-UHFFFAOYSA-N 0 0 198.251 0.356 10 0 ACAERN Cc1c(SCCO)c(=O)on1C 238550808 573870391 /nfs/dbraw/zinc/87/03/91/573870391.db2.gz AWFAGGSKJWIVBT-UHFFFAOYSA-N 0 0 189.236 0.371 10 0 ACAERN Cn1ccc([C@](C)([NH3+])C(=O)[O-])c1 238550441 573870881 /nfs/dbraw/zinc/87/08/81/573870881.db2.gz XELKBBCMQVLUDG-QMMMGPOBSA-N 0 0 168.196 0.284 10 0 ACAERN NC(=O)[C@](F)(Cl)Br 223689003 573870446 /nfs/dbraw/zinc/87/04/46/573870446.db2.gz UOKMPLVEWLWHBE-UWTATZPHSA-N 0 0 190.399 0.729 10 0 ACAERN CC[C@@H](C)OCC(CO)CO 393594893 573870459 /nfs/dbraw/zinc/87/04/59/573870459.db2.gz XFEUSJJHCKPVGT-SSDOTTSWSA-N 0 0 162.229 0.402 10 0 ACAERN OC[C@@]1(O)CCc2c(O)cccc2C1 257889577 573870461 /nfs/dbraw/zinc/87/04/61/573870461.db2.gz WUHIXHOCEODGJJ-LLVKDONJSA-N 0 0 194.230 0.604 10 0 ACAERN COC(=O)c1cc([C@@H](O)C2CC2)[nH]n1 259576931 573870493 /nfs/dbraw/zinc/87/04/93/573870493.db2.gz YKPXJWGSJWTCPB-QMMMGPOBSA-N 0 0 196.206 0.640 10 0 ACAERN CSC(=O)c1snnc1N 257891300 573870499 /nfs/dbraw/zinc/87/04/99/573870499.db2.gz IZUIAOKCYTVPRH-UHFFFAOYSA-N 0 0 175.238 0.624 10 0 ACAERN O=C1Nc2ncccc2O[C@@H]1F 238550629 573870535 /nfs/dbraw/zinc/87/05/35/573870535.db2.gz TVQMKDZWXPEWGV-YFKPBYRVSA-N 0 0 168.127 0.708 10 0 ACAERN COC(=O)c1cc([C@H](O)C2CC2)[nH]n1 259576930 573870555 /nfs/dbraw/zinc/87/05/55/573870555.db2.gz YKPXJWGSJWTCPB-MRVPVSSYSA-N 0 0 196.206 0.640 10 0 ACAERN CN(CCc1cc[nH]c1)C(=O)CO 258977266 573870603 /nfs/dbraw/zinc/87/06/03/573870603.db2.gz ZOEBPVUEIIITAT-UHFFFAOYSA-N 0 0 182.223 0.008 10 0 ACAERN C[C@@H](O)C1=CCCO1 101553565 573870612 /nfs/dbraw/zinc/87/06/12/573870612.db2.gz JALXHLCIQCVHLH-RXMQYKEDSA-N 0 0 114.144 0.671 10 0 ACAERN CC(=O)[C@@H]1CCC=C[C@@H]1O 238162705 573870635 /nfs/dbraw/zinc/87/06/35/573870635.db2.gz PSOPKVKYEDTMCS-YUMQZZPRSA-N 0 0 140.182 0.903 10 0 ACAERN C[C@@H](c1ccoc1)N1CC([NH3+])C1 87290753 573870659 /nfs/dbraw/zinc/87/06/59/573870659.db2.gz YLFKWJSSPJWSNE-ZETCQYMHSA-N 0 0 166.224 0.984 10 0 ACAERN CO[N-]C(=O)C[N@H+](C)[C@@H]1CC1(C)C 308455276 573870668 /nfs/dbraw/zinc/87/06/68/573870668.db2.gz FTMYWDKIAWKYLP-SSDOTTSWSA-N 0 0 186.255 0.394 10 0 ACAERN c1nc2ncn3cn[nH]c3c-2n1 101580493 573870709 /nfs/dbraw/zinc/87/07/09/573870709.db2.gz RLTQUEBNOKLEIN-UHFFFAOYSA-N 0 0 160.140 0.001 10 0 ACAERN Cc1csc2c1c(=O)[nH]c(=O)n2C 238555652 573870800 /nfs/dbraw/zinc/87/08/00/573870800.db2.gz ADHJFTYPXOEGNN-UHFFFAOYSA-N 0 0 196.231 0.597 10 0 ACAERN Cn1ccc([C@@](C)([NH3+])C(=O)[O-])c1 238550282 573871873 /nfs/dbraw/zinc/87/18/73/573871873.db2.gz XELKBBCMQVLUDG-MRVPVSSYSA-N 0 0 168.196 0.284 10 0 ACAERN CC(C)Oc1cnn(C(N)=S)c1 238164041 573872069 /nfs/dbraw/zinc/87/20/69/573872069.db2.gz DKEVUDVOBBMUFE-UHFFFAOYSA-N 0 0 185.252 0.762 10 0 ACAERN NC(=O)[C@@](F)(Cl)Br 223688938 573871887 /nfs/dbraw/zinc/87/18/87/573871887.db2.gz UOKMPLVEWLWHBE-REOHCLBHSA-N 0 0 190.399 0.729 10 0 ACAERN C#CCC(CC#C)C(=O)N1CCC1 393567364 573871890 /nfs/dbraw/zinc/87/18/90/573871890.db2.gz NTGHFPOZXSAYHZ-UHFFFAOYSA-N 0 0 175.231 0.882 10 0 ACAERN NC(=O)CSC1=NCCCS1 238550162 573871911 /nfs/dbraw/zinc/87/19/11/573871911.db2.gz OMRLSPKHPVWPEU-UHFFFAOYSA-N 0 0 190.293 0.698 10 0 ACAERN CC(C)[C@@H]1C[C@](C)(O)C1=O 238163263 573871938 /nfs/dbraw/zinc/87/19/38/573871938.db2.gz JMJZSAQUFKBDAZ-XPUUQOCRSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)Cc1ncc[nH]1 122970225 573871958 /nfs/dbraw/zinc/87/19/58/573871958.db2.gz FCOKMOKANARSJR-XCBNKYQSSA-N 0 0 194.234 0.946 10 0 ACAERN CCN(C)C(=O)Cn1cncc1C=O 222109322 573871980 /nfs/dbraw/zinc/87/19/80/573871980.db2.gz CXGQCMBLNUQQKK-UHFFFAOYSA-N 0 0 195.222 0.174 10 0 ACAERN Cc1nc2c(nc1C)[C@@H](O)NC(=O)N2 238541131 573871994 /nfs/dbraw/zinc/87/19/94/573871994.db2.gz DAQJEEMIDSNMBM-SSDOTTSWSA-N 0 0 194.194 0.219 10 0 ACAERN CCc1nnc2n1CCC[C@H]2O 258169389 573871998 /nfs/dbraw/zinc/87/19/98/573871998.db2.gz DXBQXNGANKNORS-ZCFIWIBFSA-N 0 0 167.212 0.668 10 0 ACAERN C/C=C\CO[C@H](CC)C(N)=O 212946713 573872008 /nfs/dbraw/zinc/87/20/08/573872008.db2.gz HULSRQGXYSHVKG-YSCPKTQFSA-N 0 0 157.213 0.843 10 0 ACAERN CC1=S=CN=C1C[NH2+][C@@H]1CCOC1 642835924 573872026 /nfs/dbraw/zinc/87/20/26/573872026.db2.gz WCUHKIMEWYOMMO-MRVPVSSYSA-N 0 0 198.291 0.850 10 0 ACAERN C/C=C/C(=O)NC(C)=O 87333674 573881341 /nfs/dbraw/zinc/88/13/41/573881341.db2.gz JRRVBUUWKZHNCN-ONEGZZNKSA-N 0 0 127.143 0.225 10 0 ACAERN C[C@@H]1C(=O)N(c2cn[nH]c2)C(=O)[C@@H]1C 235753743 573873598 /nfs/dbraw/zinc/87/35/98/573873598.db2.gz NWJCPNUIUBYKGG-OLQVQODUSA-N 0 0 193.206 0.555 10 0 ACAERN NC(=O)C[C@H](O)c1ccsc1 238555615 573873119 /nfs/dbraw/zinc/87/31/19/573873119.db2.gz KZJRFHYMNHGLBL-LURJTMIESA-N 0 0 171.221 0.657 10 0 ACAERN C[C@H](NN)c1ccoc1 87290568 573873141 /nfs/dbraw/zinc/87/31/41/573873141.db2.gz LCHPMDMEBOGNQJ-YFKPBYRVSA-N 0 0 126.159 0.804 10 0 ACAERN Cc1cn(-c2cc(=O)[nH]c(C)n2)cn1 238550806 573873206 /nfs/dbraw/zinc/87/32/06/573873206.db2.gz WVVIMWVVKVGKCV-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN CCC[C@H](C(=O)[O-])n1cnc(C[NH3+])n1 211743407 573873210 /nfs/dbraw/zinc/87/32/10/573873210.db2.gz BTOYUIZXSDYJIF-ZCFIWIBFSA-N 0 0 198.226 0.163 10 0 ACAERN CN(CCCF)c1ncc(N)cn1 716820212 573873255 /nfs/dbraw/zinc/87/32/55/573873255.db2.gz RLCUONBIRRRQCO-UHFFFAOYSA-N 0 0 184.218 0.855 10 0 ACAERN CC[C@](C)(OC)[C@@H](O)c1ncn(C)n1 714765325 573873258 /nfs/dbraw/zinc/87/32/58/573873258.db2.gz LJZBLNGVVOXYCM-CBAPKCEASA-N 0 0 199.254 0.664 10 0 ACAERN Cc1cc(NC(=O)CCCO)on1 235753801 573873744 /nfs/dbraw/zinc/87/37/44/573873744.db2.gz QAOIOZBXNNVQOY-UHFFFAOYSA-N 0 0 184.195 0.694 10 0 ACAERN F[C@@H]1N=C2C=NC=CN2C(F)(F)N1 238550542 573873338 /nfs/dbraw/zinc/87/33/38/573873338.db2.gz NWOLFAVXZSTYBL-RXMQYKEDSA-N 0 0 190.128 0.649 10 0 ACAERN CC(=O)c1c(O)c2c([nH]c1=O)CCC2 238164454 573873394 /nfs/dbraw/zinc/87/33/94/573873394.db2.gz PHVQETBZSWKXOF-UHFFFAOYSA-N 0 0 193.202 0.772 10 0 ACAERN CC(=O)OC[C@H](O)C(C)(C)C 238164078 573873420 /nfs/dbraw/zinc/87/34/20/573873420.db2.gz CANFFPFTDVQEHU-ZETCQYMHSA-N 0 0 160.213 0.957 10 0 ACAERN CSCc1nc(N)cn1C 257895672 573873449 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573881245 /nfs/dbraw/zinc/88/12/45/573881245.db2.gz CWAFYKSUDGXSTN-UHFFFAOYSA-N 0 0 183.240 0.319 10 0 ACAERN O=C1CCNc2oncc21 76573609 573881254 /nfs/dbraw/zinc/88/12/54/573881254.db2.gz CQRZZJPNYSRKSC-UHFFFAOYSA-N 0 0 138.126 0.673 10 0 ACAERN CC1CCC(O)(C(=O)CO)CC1 238179022 573882871 /nfs/dbraw/zinc/88/28/71/573882871.db2.gz QZTWAFLMVMVRSU-UHFFFAOYSA-N 0 0 172.224 0.489 10 0 ACAERN CO[C@H]1CCCO[C@H]1O 80125065 573881286 /nfs/dbraw/zinc/88/12/86/573881286.db2.gz NRKFIMVUOFZDAZ-NTSWFWBYSA-N 0 0 132.159 0.130 10 0 ACAERN CC[C@](C)(C[NH3+])S(=O)(=O)[O-] 101727227 573881290 /nfs/dbraw/zinc/88/12/90/573881290.db2.gz LSSTXYLOZMCSPY-RXMQYKEDSA-N 0 0 167.230 0.002 10 0 ACAERN C/C=C/C(=O)NC1COC1 87333875 573881308 /nfs/dbraw/zinc/88/13/08/573881308.db2.gz NRWBFVAXAPQGPT-NSCUHMNNSA-N 0 0 141.170 0.078 10 0 ACAERN COC(=O)c1ccn2nc(C)cc2n1 222403114 573881323 /nfs/dbraw/zinc/88/13/23/573881323.db2.gz OIUBIUGIITUOHJ-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN Cc1cn2c(=O)c(C)nc-2c[nH]1 238552760 573881393 /nfs/dbraw/zinc/88/13/93/573881393.db2.gz FHNBYDGIEZDVKA-UHFFFAOYSA-N 0 0 163.180 0.615 10 0 ACAERN Cc1c[nH]c(C)c1C(=O)CO 238554072 573882875 /nfs/dbraw/zinc/88/28/75/573882875.db2.gz IFWOLAHVYLZGAG-UHFFFAOYSA-N 0 0 153.181 0.807 10 0 ACAERN CC1(C)OC[C@H](OCCO)O1 238178463 573881414 /nfs/dbraw/zinc/88/14/14/573881414.db2.gz MUGFLTHXTARCEY-ZCFIWIBFSA-N 0 0 162.185 0.104 10 0 ACAERN CNC(=O)c1ccc(C)cc1NN 87332832 573881417 /nfs/dbraw/zinc/88/14/17/573881417.db2.gz PAEUFKFXYANREZ-UHFFFAOYSA-N 0 0 179.223 0.640 10 0 ACAERN C/C=C/C(=O)N1CCNC1=O 87333671 573881424 /nfs/dbraw/zinc/88/14/24/573881424.db2.gz PHDHKVJZQMKWJP-NSCUHMNNSA-N 0 0 154.169 0.114 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1C[NH2+]Cc1ccc[nH]1 258980423 573881439 /nfs/dbraw/zinc/88/14/39/573881439.db2.gz XZNFCZHNQJDRPJ-IONNQARKSA-N 0 0 194.234 0.825 10 0 ACAERN O=C1CCN(c2cn[nH]c2)C1 76578210 573881458 /nfs/dbraw/zinc/88/14/58/573881458.db2.gz QTUOVSRVLWJUMV-UHFFFAOYSA-N 0 0 151.169 0.189 10 0 ACAERN NC(=O)c1ccc2oc(=O)ccc2c1 238552828 573881474 /nfs/dbraw/zinc/88/14/74/573881474.db2.gz AKHHLQOEANAAGC-UHFFFAOYSA-N 0 0 189.170 0.892 10 0 ACAERN NC(=O)[C@H](CO)OCc1ccccc1 238552648 573881480 /nfs/dbraw/zinc/88/14/80/573881480.db2.gz MYIDGXLKQMNONI-VIFPVBQESA-N 0 0 195.218 0.049 10 0 ACAERN COC(=O)C/C=C\[N+](=O)[O-] 76576766 573881484 /nfs/dbraw/zinc/88/14/84/573881484.db2.gz LWAMGOITGZYHFP-RQOWECAXSA-N 0 0 145.114 0.340 10 0 ACAERN N#CNC(=N)Nc1ccc(O)cc1 101680554 573881532 /nfs/dbraw/zinc/88/15/32/573881532.db2.gz MIPYIOXKNPDVOX-UHFFFAOYSA-N 0 0 176.179 0.810 10 0 ACAERN CC(C)[C@@H]1CC(=O)[C@]2(C)O[C@@H]2[C@@H]1O 238178723 573881675 /nfs/dbraw/zinc/88/16/75/573881675.db2.gz GXYHAPNICNDDHQ-ZQNVIIHSSA-N 0 0 184.235 0.750 10 0 ACAERN CC1(C)OC[C@H](O)[C@@H](F)CO1 238178238 573881618 /nfs/dbraw/zinc/88/16/18/573881618.db2.gz VQSASEUNHAADDE-WDSKDSINSA-N 0 0 164.176 0.468 10 0 ACAERN C[NH2+]Cc1nnc2cc(N)ccn12 258518915 573881716 /nfs/dbraw/zinc/88/17/16/573881716.db2.gz 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CFVODJZNMAVFKO-ZCFIWIBFSA-N 0 0 142.202 0.174 10 0 ACAERN CCCN1CN[C@@H](C)C1=O 84426355 573882895 /nfs/dbraw/zinc/88/28/95/573882895.db2.gz MWPJBHJCXHEZNI-LURJTMIESA-N 0 0 142.202 0.174 10 0 ACAERN O=C(NC1CC(O)C1)C1CCCC1 84422259 573881975 /nfs/dbraw/zinc/88/19/75/573881975.db2.gz OPCPXCQWMHOTCM-UHFFFAOYSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1[C@@H](CO)CCN1C(=O)N(C)C 306348411 573881988 /nfs/dbraw/zinc/88/19/88/573881988.db2.gz TUPNKROAWJXLEE-HTQZYQBOSA-N 0 0 186.255 0.371 10 0 ACAERN CCCN1C(=O)CN[C@H]1C 84426350 573881993 /nfs/dbraw/zinc/88/19/93/573881993.db2.gz VTYJOCCZURYQGR-ZCFIWIBFSA-N 0 0 142.202 0.174 10 0 ACAERN OCCc1nc(-c2ccco2)no1 258171308 573881999 /nfs/dbraw/zinc/88/19/99/573881999.db2.gz XMVDKALPXPGFOC-UHFFFAOYSA-N 0 0 180.163 0.864 10 0 ACAERN Cc1cn2c(=O)cc(Cl)nc2[nH]1 238552786 573882007 /nfs/dbraw/zinc/88/20/07/573882007.db2.gz ONQGONHXIORTDM-UHFFFAOYSA-N 0 0 183.598 0.984 10 0 ACAERN O[C@@H]1CC[C@H]2COC[C@H]2C1 76575435 573882010 /nfs/dbraw/zinc/88/20/10/573882010.db2.gz VLYLJQYHYLLEQW-XLPZGREQSA-N 0 0 142.198 0.794 10 0 ACAERN NC(=O)C(=O)Oc1ccc(Cl)cc1 101952295 573882018 /nfs/dbraw/zinc/88/20/18/573882018.db2.gz XCBBWXNURPWHID-UHFFFAOYSA-N 0 0 199.593 0.731 10 0 ACAERN Cc1nn(C)c(NC2CC(O)C2)c1N 84421963 573882049 /nfs/dbraw/zinc/88/20/49/573882049.db2.gz MATPMSFOSJMDNS-UHFFFAOYSA-N 0 0 196.254 0.246 10 0 ACAERN C[C@H](NC=O)C1CCC1 101973746 573882058 /nfs/dbraw/zinc/88/20/58/573882058.db2.gz UPZLLYGNNRZYSL-LURJTMIESA-N 0 0 127.187 0.921 10 0 ACAERN CC1CCC(N=NC(N)N)CC1 238178890 573882059 /nfs/dbraw/zinc/88/20/59/573882059.db2.gz XUQRWMORJSAXFV-UHFFFAOYSA-N 0 0 170.260 0.553 10 0 ACAERN C=C=C[C@@H](C)O 80170623 573882066 /nfs/dbraw/zinc/88/20/66/573882066.db2.gz PLGVAYDOTBLTET-RXMQYKEDSA-N 0 0 84.118 0.708 10 0 ACAERN NC(=O)C[C@@H](O)c1ccco1 238552675 573882080 /nfs/dbraw/zinc/88/20/80/573882080.db2.gz CUYWHVMVNVOWCD-RXMQYKEDSA-N 0 0 155.153 0.188 10 0 ACAERN CCNc1ccnc(NC)n1 84426695 573882785 /nfs/dbraw/zinc/88/27/85/573882785.db2.gz VCLGXUISNJKGNU-UHFFFAOYSA-N 0 0 152.201 0.950 10 0 ACAERN COc1ccc(ON)cc1 76573794 573882120 /nfs/dbraw/zinc/88/21/20/573882120.db2.gz TXOXQAHYRYRYGS-UHFFFAOYSA-N 0 0 139.154 0.948 10 0 ACAERN O=C(c1cn[nH]n1)[C@H]1CCCOC1 225030029 573882130 /nfs/dbraw/zinc/88/21/30/573882130.db2.gz AXYAVEYOMPEAHR-LURJTMIESA-N 0 0 181.195 0.414 10 0 ACAERN C/C=C/C(=O)NCc1cnc(C)cn1 87333760 573882142 /nfs/dbraw/zinc/88/21/42/573882142.db2.gz XRNQKKNLASENEN-ONEGZZNKSA-N 0 0 191.234 0.977 10 0 ACAERN CCC(=O)[C@H](C)CCO 76572833 573882169 /nfs/dbraw/zinc/88/21/69/573882169.db2.gz REDXXKYCCBYIER-ZCFIWIBFSA-N 0 0 130.187 0.984 10 0 ACAERN CCCCN1CNCC1=O 84426345 573882180 /nfs/dbraw/zinc/88/21/80/573882180.db2.gz SADUBYXPLLFEOO-UHFFFAOYSA-N 0 0 142.202 0.176 10 0 ACAERN Cc1ccnc(NC[C@H](C)CO)n1 80118220 573882184 /nfs/dbraw/zinc/88/21/84/573882184.db2.gz SKNUGQYNWUHNMW-ZETCQYMHSA-N 0 0 181.239 0.825 10 0 ACAERN CC1(C(=O)NC(N)=O)CCCC1 87330380 573882185 /nfs/dbraw/zinc/88/21/85/573882185.db2.gz CBRZAFNRVGXLAC-UHFFFAOYSA-N 0 0 170.212 0.762 10 0 ACAERN CO[C@@H]1CCCO[C@@H]1O 80125051 573882203 /nfs/dbraw/zinc/88/22/03/573882203.db2.gz NRKFIMVUOFZDAZ-RITPCOANSA-N 0 0 132.159 0.130 10 0 ACAERN O=C(C[C@H]1C=CCC1)NC1CC(O)C1 84422666 573882206 /nfs/dbraw/zinc/88/22/06/573882206.db2.gz YVMUKCCWHBPEKU-IDKOKCKLSA-N 0 0 195.262 0.982 10 0 ACAERN Cc1c[nH]c(=O)n(C(C)C)c1=O 238177902 573882207 /nfs/dbraw/zinc/88/22/07/573882207.db2.gz COOZHUGYDXQBRX-UHFFFAOYSA-N 0 0 168.196 0.426 10 0 ACAERN NC(=O)[C@H](F)[C@@H](O)c1ccccc1 238553619 573882234 /nfs/dbraw/zinc/88/22/34/573882234.db2.gz DEZXQZWJBTVGHN-SFYZADRCSA-N 0 0 183.182 0.543 10 0 ACAERN CO[C@]1(CC(=O)[O-])CC[N@@H+](C2CC2)C1 257891811 573882238 /nfs/dbraw/zinc/88/22/38/573882238.db2.gz UJQJSDNTAYRJBL-JTQLQIEISA-N 0 0 199.250 0.714 10 0 ACAERN NC(=O)C[C@@H]1C=CCC[C@H]1O 238552921 573882256 /nfs/dbraw/zinc/88/22/56/573882256.db2.gz XHRJHFWJKBYYAM-NKWVEPMBSA-N 0 0 155.197 0.189 10 0 ACAERN O=C1[C@H]2OC[C@H]3C[C@@H]1C[C@H]32 80136191 573882283 /nfs/dbraw/zinc/88/22/83/573882283.db2.gz QRFFKYMDZIKTTG-UNGCPHIMSA-N 0 0 138.166 0.610 10 0 ACAERN CC(C)OC(=O)[C@@H]1C(=O)NCC1(C)C 238178550 573882285 /nfs/dbraw/zinc/88/22/85/573882285.db2.gz AGGNJJNXIVGRCK-ZETCQYMHSA-N 0 0 199.250 0.710 10 0 ACAERN C[C@H](c1cn(C)nn1)n1nccc1N 715041649 573882309 /nfs/dbraw/zinc/88/23/09/573882309.db2.gz SPDBBRZWRTXSSF-ZCFIWIBFSA-N 0 0 192.226 0.203 10 0 ACAERN CN(CNN)c1ccc(F)cc1F 259218903 573882320 /nfs/dbraw/zinc/88/23/20/573882320.db2.gz XSPXITWVKULGLO-UHFFFAOYSA-N 0 0 187.193 0.822 10 0 ACAERN CO[C@H]1C[C@@H]1C(=O)NC1(CO)CCC1 689894064 573882321 /nfs/dbraw/zinc/88/23/21/573882321.db2.gz RFYOBLICEOLVID-YUMQZZPRSA-N 0 0 199.250 0.053 10 0 ACAERN Cc1cn2cc(CCO)oc2nc1=O 238554044 573882339 /nfs/dbraw/zinc/88/23/39/573882339.db2.gz DAYFIIZPESJBEC-UHFFFAOYSA-N 0 0 194.190 0.131 10 0 ACAERN CC(C)C(=O)NC1CC(O)C1 84423127 573882361 /nfs/dbraw/zinc/88/23/61/573882361.db2.gz MZAGKOLJKMWXGT-UHFFFAOYSA-N 0 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0 0 199.250 0.195 10 0 ACAERN O[C@@H]1CC[C@@H]2COC[C@H]2C1 76575428 573882518 /nfs/dbraw/zinc/88/25/18/573882518.db2.gz VLYLJQYHYLLEQW-BWZBUEFSSA-N 0 0 142.198 0.794 10 0 ACAERN NC(=O)[C@H](F)[C@H](O)c1ccccc1 238553639 573882527 /nfs/dbraw/zinc/88/25/27/573882527.db2.gz DEZXQZWJBTVGHN-HTQZYQBOSA-N 0 0 183.182 0.543 10 0 ACAERN CC(C)[C@@]1(C)CC(=O)N(CCO)O1 257892471 573883177 /nfs/dbraw/zinc/88/31/77/573883177.db2.gz NOPYFFNGXNDCCQ-SECBINFHSA-N 0 0 187.239 0.557 10 0 ACAERN O=C(NC1CC(O)C1)c1ccncc1 84422922 573882616 /nfs/dbraw/zinc/88/26/16/573882616.db2.gz JHXGYZGQPROJKP-UHFFFAOYSA-N 0 0 192.218 0.335 10 0 ACAERN CS(=O)(=O)c1cc(CF)ncn1 257891787 573882621 /nfs/dbraw/zinc/88/26/21/573882621.db2.gz XFSPFINYVXSLII-UHFFFAOYSA-N 0 0 190.199 0.350 10 0 ACAERN OC1C=CC=C1 80125234 573882635 /nfs/dbraw/zinc/88/26/35/573882635.db2.gz GRZIHXUWTOPZRY-UHFFFAOYSA-N 0 0 82.102 0.473 10 0 ACAERN NC(=O)C[C@@H]1C=CCC[C@@H]1O 238552911 573882640 /nfs/dbraw/zinc/88/26/40/573882640.db2.gz XHRJHFWJKBYYAM-BQBZGAKWSA-N 0 0 155.197 0.189 10 0 ACAERN CCC(=O)NC1CC(O)C1 84422764 573882653 /nfs/dbraw/zinc/88/26/53/573882653.db2.gz YNABVSBUJYGRCZ-UHFFFAOYSA-N 0 0 143.186 0.036 10 0 ACAERN Cc1ccc(CON)o1 76571490 573883185 /nfs/dbraw/zinc/88/31/85/573883185.db2.gz YYMJMOWIVXUIBZ-UHFFFAOYSA-N 0 0 127.143 0.978 10 0 ACAERN O=C(NC1CC(O)C1)c1ccc[nH]1 84422350 573882669 /nfs/dbraw/zinc/88/26/69/573882669.db2.gz NNSZGWLALUBBJS-UHFFFAOYSA-N 0 0 180.207 0.268 10 0 ACAERN CC(C)[C@@H]1[C@H](O)CCC(=O)N1C 238177590 573882707 /nfs/dbraw/zinc/88/27/07/573882707.db2.gz VNVWTXZPERCAQN-VXNVDRBHSA-N 0 0 171.240 0.624 10 0 ACAERN O=C(NC1CC(O)C1)c1cccnc1 84422931 573882729 /nfs/dbraw/zinc/88/27/29/573882729.db2.gz AIXLKNWKJZLDFM-UHFFFAOYSA-N 0 0 192.218 0.335 10 0 ACAERN O=c1[nH]ccc(O)c1F 76572252 573882784 /nfs/dbraw/zinc/88/27/84/573882784.db2.gz ARAXQZDZCKTHNA-UHFFFAOYSA-N 0 0 129.090 0.220 10 0 ACAERN CON1C(C)(C)C=C(C(N)=O)C1(C)C 225030210 573882794 /nfs/dbraw/zinc/88/27/94/573882794.db2.gz BBZCQJBRUDHFRO-UHFFFAOYSA-N 0 0 198.266 0.832 10 0 ACAERN C/C=C/C(=O)N1C[C@@H](C)CC1=O 87333777 573882801 /nfs/dbraw/zinc/88/28/01/573882801.db2.gz WZLLCYFJFXHLKG-SDLBARTOSA-N 0 0 167.208 0.958 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)NC1(CO)CCC1 689894058 573882818 /nfs/dbraw/zinc/88/28/18/573882818.db2.gz RFYOBLICEOLVID-JGVFFNPUSA-N 0 0 199.250 0.053 10 0 ACAERN Cc1nc(N)nc2c(=O)ccccc12 238553372 573882823 /nfs/dbraw/zinc/88/28/23/573882823.db2.gz GKQFXYROMIIJHT-UHFFFAOYSA-N 0 0 187.202 0.881 10 0 ACAERN O=C(NC1CC(O)C1)[C@@H]1CC=CCC1 84423087 573882824 /nfs/dbraw/zinc/88/28/24/573882824.db2.gz YCVHNBQCIUXLDM-XNWIYYODSA-N 0 0 195.262 0.982 10 0 ACAERN Cc1noc(C2CC(O)C2)n1 84421246 573882842 /nfs/dbraw/zinc/88/28/42/573882842.db2.gz ARAQIAXGJQFGPN-UHFFFAOYSA-N 0 0 154.169 0.616 10 0 ACAERN CC(C)n1[nH]c(=S)[nH]c1=O 238177483 573882941 /nfs/dbraw/zinc/88/29/41/573882941.db2.gz WYNVQBKLSHBYBS-UHFFFAOYSA-N 0 0 159.214 0.815 10 0 ACAERN OC1CC(c2n[nH]c(=S)[nH]2)C1 84421399 573883019 /nfs/dbraw/zinc/88/30/19/573883019.db2.gz QEKDDWVRDMKISF-UHFFFAOYSA-N 0 0 171.225 0.332 10 0 ACAERN O=Cc1ncc2n1CCN2 76573471 573883021 /nfs/dbraw/zinc/88/30/21/573883021.db2.gz ANQDRCRPXXAJRX-UHFFFAOYSA-N 0 0 137.142 0.121 10 0 ACAERN CC[C@@H]1CN(C)CC1=O 76571830 573883037 /nfs/dbraw/zinc/88/30/37/573883037.db2.gz BCRVNTVDWJVKEY-ZCFIWIBFSA-N 0 0 127.187 0.527 10 0 ACAERN O=c1ccc2cnc(F)nc2[nH]1 238553731 573883060 /nfs/dbraw/zinc/88/30/60/573883060.db2.gz XWVISENKZWZWIS-UHFFFAOYSA-N 0 0 165.127 0.457 10 0 ACAERN OCCCc1cn2c(n1)[C@H](O)CCC2 258172673 573883215 /nfs/dbraw/zinc/88/32/15/573883215.db2.gz DZFDDVMTOVIHBG-SECBINFHSA-N 0 0 196.250 0.635 10 0 ACAERN O=C(NC1CC(O)C1)[C@H]1CC=CCC1 84423088 573883114 /nfs/dbraw/zinc/88/31/14/573883114.db2.gz YCVHNBQCIUXLDM-IDKOKCKLSA-N 0 0 195.262 0.982 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])CC12CC2 258445169 573883136 /nfs/dbraw/zinc/88/31/36/573883136.db2.gz FIENRIYIZHNYDR-ZCFIWIBFSA-N 0 0 155.197 0.555 10 0 ACAERN CCN(N)Cc1ccccn1 87333519 573883138 /nfs/dbraw/zinc/88/31/38/573883138.db2.gz PVXGQTGRKUWGDI-UHFFFAOYSA-N 0 0 151.213 0.777 10 0 ACAERN CC[C@H](NC(=O)C(C)(C)F)C(N)=O 393568124 573884969 /nfs/dbraw/zinc/88/49/69/573884969.db2.gz XMKVQZRKGGRKPV-YFKPBYRVSA-N 0 0 190.218 0.115 10 0 ACAERN CC(C)[C@@]([NH3+])(C(=O)[O-])C(F)F 258445592 573889406 /nfs/dbraw/zinc/88/94/06/573889406.db2.gz FLEZPNURNCHYJY-LURJTMIESA-N 0 0 167.155 0.690 10 0 ACAERN C[C@H](O)CCOC[C@@H]1CCOC1 44237657 573891781 /nfs/dbraw/zinc/89/17/81/573891781.db2.gz HMSKPQCGXVPHDP-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN Cc1cc(C(=O)NC2CC(O)C2)no1 84423310 573885188 /nfs/dbraw/zinc/88/51/88/573885188.db2.gz JFKFPIIYCPJMOL-UHFFFAOYSA-N 0 0 196.206 0.236 10 0 ACAERN C/C=C/C(=O)NC1CC(O)C1 84422758 573884775 /nfs/dbraw/zinc/88/47/75/573884775.db2.gz RLDMTOUMRJFSFU-NSCUHMNNSA-N 0 0 155.197 0.202 10 0 ACAERN Cn1nnnc1[C@H]1CCC[C@H](O)C1 687948843 573884780 /nfs/dbraw/zinc/88/47/80/573884780.db2.gz QCOCQZMXAPIGEF-BQBZGAKWSA-N 0 0 182.227 0.229 10 0 ACAERN CN(CC(N)=S)C(=O)C(C)(C)C 41204310 573884784 /nfs/dbraw/zinc/88/47/84/573884784.db2.gz YDRIKJIZASBBEC-UHFFFAOYSA-N 0 0 188.296 0.777 10 0 ACAERN Cc1ccc(-c2cn(N)c(=O)[nH]2)cc1 238560696 573884798 /nfs/dbraw/zinc/88/47/98/573884798.db2.gz XQNTZMIWEUNASC-UHFFFAOYSA-N 0 0 189.218 0.866 10 0 ACAERN CC1(COCCCCO)COC1 144792420 573884825 /nfs/dbraw/zinc/88/48/25/573884825.db2.gz OOSKLTREUGCYQR-UHFFFAOYSA-N 0 0 174.240 0.812 10 0 ACAERN CC1=CN=C(N(C)C)S1(=O)=O 257892680 573884830 /nfs/dbraw/zinc/88/48/30/573884830.db2.gz MRDPVYHVLAGKPW-UHFFFAOYSA-N 0 0 174.225 0.194 10 0 ACAERN CC1(C)OC[C@@H]([C@@H](O)c2cocn2)O1 238180310 573884853 /nfs/dbraw/zinc/88/48/53/573884853.db2.gz RZOOFRLRXJRFDF-YUMQZZPRSA-N 0 0 199.206 0.860 10 0 ACAERN Cc1nnn(-c2ccc(O)cc2)c1N 257892905 573884879 /nfs/dbraw/zinc/88/48/79/573884879.db2.gz XMJWRUUMQGAJDE-UHFFFAOYSA-N 0 0 190.206 0.864 10 0 ACAERN Cn1nnc2ccc(=O)ccc21 238554621 573884888 /nfs/dbraw/zinc/88/48/88/573884888.db2.gz AISZHOITCLWMGL-UHFFFAOYSA-N 0 0 161.164 0.329 10 0 ACAERN N#CNc1ncnc2nccnc12 238554729 573884912 /nfs/dbraw/zinc/88/49/12/573884912.db2.gz DZDVZIHHGIWUOM-UHFFFAOYSA-N 0 0 172.151 0.313 10 0 ACAERN CCC(=O)O[C@H](N)C(C)C 80269157 573884919 /nfs/dbraw/zinc/88/49/19/573884919.db2.gz SKVDEANDVCICIZ-ZETCQYMHSA-N 0 0 145.202 0.880 10 0 ACAERN C[NH2+][C@H](C)C(C)(C)C(=O)[O-] 259577060 573884923 /nfs/dbraw/zinc/88/49/23/573884923.db2.gz WZBCGLRIJRBLAM-RXMQYKEDSA-N 0 0 145.202 0.705 10 0 ACAERN CC1(C)O[C@@H](CO)CS1 238182308 573884934 /nfs/dbraw/zinc/88/49/34/573884934.db2.gz CLEHBBLBHXUPIU-YFKPBYRVSA-N 0 0 148.227 0.847 10 0 ACAERN CCC(=O)O[C@@H](N)C(C)C 80269160 573884955 /nfs/dbraw/zinc/88/49/55/573884955.db2.gz SKVDEANDVCICIZ-SSDOTTSWSA-N 0 0 145.202 0.880 10 0 ACAERN CC1=N[C@H](N)N=C[C@@]1(C)Cl 144912658 573885127 /nfs/dbraw/zinc/88/51/27/573885127.db2.gz YQAQHSBSBPISSK-PHDIDXHHSA-N 0 0 159.620 0.772 10 0 ACAERN C[C@@H](CCC(=O)[O-])[NH2+]C1CC(O)C1 84422073 573885010 /nfs/dbraw/zinc/88/50/10/573885010.db2.gz DHCZLPPXPKZHDN-KKMMWDRVSA-N 0 0 187.239 0.353 10 0 ACAERN C[N@@H+]1C[C@@H](C(=O)[O-])CC12CC2 258445163 573885021 /nfs/dbraw/zinc/88/50/21/573885021.db2.gz FIENRIYIZHNYDR-LURJTMIESA-N 0 0 155.197 0.555 10 0 ACAERN Cc1csc2ncn(CO)c(=O)c12 238556099 573885048 /nfs/dbraw/zinc/88/50/48/573885048.db2.gz LCHJLZFBVRRPAP-UHFFFAOYSA-N 0 0 196.231 0.716 10 0 ACAERN CCCNc1nccc(N)n1 84426692 573885130 /nfs/dbraw/zinc/88/51/30/573885130.db2.gz KALSOJKUICKBCX-UHFFFAOYSA-N 0 0 152.201 0.881 10 0 ACAERN [NH3+]C1(C(=O)[O-])[C@@H]2CCCCC[C@H]21 238554454 573885054 /nfs/dbraw/zinc/88/50/54/573885054.db2.gz JMAHIVFKZRYQCU-RNFRBKRXSA-N 0 0 169.224 0.979 10 0 ACAERN NC(=O)c1cccc2c1C(=O)C2 238554146 573885069 /nfs/dbraw/zinc/88/50/69/573885069.db2.gz CMGXPXLRMXHOBD-UHFFFAOYSA-N 0 0 161.160 0.524 10 0 ACAERN C[C@@H]1OC(=O)CC[C@@H]1O 222771869 573885073 /nfs/dbraw/zinc/88/50/73/573885073.db2.gz SRADPKRSAISFSJ-WHFBIAKZSA-N 0 0 130.143 0.073 10 0 ACAERN N#CNC[C@@H]1COc2ccccc2O1 238554469 573885075 /nfs/dbraw/zinc/88/50/75/573885075.db2.gz AXWVEXGCFIVJKE-MRVPVSSYSA-N 0 0 190.202 0.897 10 0 ACAERN CC1(C)OCC2(COC(=O)N2)CO1 238179411 573885077 /nfs/dbraw/zinc/88/50/77/573885077.db2.gz DUCXXYAOTZDHDA-UHFFFAOYSA-N 0 0 187.195 0.248 10 0 ACAERN CCCc1c(N)cnn1C 84426148 573885107 /nfs/dbraw/zinc/88/51/07/573885107.db2.gz QGJOHBZZSDJHCR-UHFFFAOYSA-N 0 0 139.202 0.955 10 0 ACAERN Cn1cc([C@@H](O)c2ncc[nH]2)cn1 87340281 573887036 /nfs/dbraw/zinc/88/70/36/573887036.db2.gz KDKUZHXYNBUGAW-SSDOTTSWSA-N 0 0 178.195 0.225 10 0 ACAERN CC(C)(C)N1CC[NH+]=C1NCC(=O)[O-] 258172004 573888241 /nfs/dbraw/zinc/88/82/41/573888241.db2.gz UKTCINBUJCVRCC-UHFFFAOYSA-N 0 0 199.254 0.131 10 0 ACAERN COC(=O)c1ncn2c1CC(=O)CC2 257892947 573888243 /nfs/dbraw/zinc/88/82/43/573888243.db2.gz XNHISVWTDXXHCV-UHFFFAOYSA-N 0 0 194.190 0.185 10 0 ACAERN N#CN1C[C@H](C2CCC2)NC1=O 259221071 573889277 /nfs/dbraw/zinc/88/92/77/573889277.db2.gz BXPLHZDZDKSZMA-SSDOTTSWSA-N 0 0 165.196 0.661 10 0 ACAERN CCn1ccnc1-n1ccnc1C[NH3+] 87343356 573889302 /nfs/dbraw/zinc/88/93/02/573889302.db2.gz FUOCZHVAIRMXID-UHFFFAOYSA-N 0 0 191.238 0.547 10 0 ACAERN Cc1cccc2c1[C@@H](O)NC2=O 238549553 573887040 /nfs/dbraw/zinc/88/70/40/573887040.db2.gz FERHUPVKTQJYEJ-SECBINFHSA-N 0 0 163.176 0.729 10 0 ACAERN Nc1ncccc1[C@H](N)c1ncc[nH]1 87340885 573886638 /nfs/dbraw/zinc/88/66/38/573886638.db2.gz RTZRIFASORCYCB-ZETCQYMHSA-N 0 0 189.222 0.435 10 0 ACAERN Cc1nc(N)sc1CCCO 238554572 573886645 /nfs/dbraw/zinc/88/66/45/573886645.db2.gz UFYAYVWJFVFMLY-UHFFFAOYSA-N 0 0 172.253 0.959 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ncc[nH]1 87340578 573886650 /nfs/dbraw/zinc/88/66/50/573886650.db2.gz MBBLKUAGKVUXLL-LURJTMIESA-N 0 0 177.211 0.191 10 0 ACAERN CN[C@@H](c1ncc[nH]1)c1nccn1C 87341301 573886659 /nfs/dbraw/zinc/88/66/59/573886659.db2.gz VERVZIVOMLKBBN-ZETCQYMHSA-N 0 0 191.238 0.452 10 0 ACAERN O=C1NCC[C@H]1c1ccccc1O 257893559 573886681 /nfs/dbraw/zinc/88/66/81/573886681.db2.gz NTOSMWOEUSLVHH-QMMMGPOBSA-N 0 0 177.203 0.996 10 0 ACAERN O=C(c1ncc[nH]1)[C@@H]1CCOC1 87339323 573886683 /nfs/dbraw/zinc/88/66/83/573886683.db2.gz AOMHDBJBNURXNS-ZCFIWIBFSA-N 0 0 166.180 0.629 10 0 ACAERN Cn1ccnc1-n1ccnc1C[NH3+] 87343367 573886697 /nfs/dbraw/zinc/88/66/97/573886697.db2.gz VVHCVRZYZOWMON-UHFFFAOYSA-N 0 0 177.211 0.065 10 0 ACAERN CC1(C)OC[C@](C)(CO)N1O 238180186 573886751 /nfs/dbraw/zinc/88/67/51/573886751.db2.gz DYZBGRLNYKMPFQ-ZETCQYMHSA-N 0 0 161.201 0.195 10 0 ACAERN Cc1cn(CCC(C)C)c(=O)[nH]c1=O 84434958 573889324 /nfs/dbraw/zinc/88/93/24/573889324.db2.gz POYOAWFYDMVKDQ-UHFFFAOYSA-N 0 0 196.250 0.891 10 0 ACAERN N#CNC[C@H]1COc2ccccc2O1 238554498 573886761 /nfs/dbraw/zinc/88/67/61/573886761.db2.gz AXWVEXGCFIVJKE-QMMMGPOBSA-N 0 0 190.202 0.897 10 0 ACAERN NNc1cccc2cnnc(C=O)c12 80178043 573886789 /nfs/dbraw/zinc/88/67/89/573886789.db2.gz WTCSUZUEODYPRR-UHFFFAOYSA-N 0 0 188.190 0.728 10 0 ACAERN NC(=O)c1cccc2c1OCC(=O)C2 238554122 573886790 /nfs/dbraw/zinc/88/67/90/573886790.db2.gz ONAWIZRFRQLVBI-UHFFFAOYSA-N 0 0 191.186 0.290 10 0 ACAERN CC(=O)[C@@](C)(Cl)CCC(N)=O 238180191 573886792 /nfs/dbraw/zinc/88/67/92/573886792.db2.gz ZJSUZIHATSAUTC-ZETCQYMHSA-N 0 0 177.631 0.838 10 0 ACAERN CCn1nccc1[C@H](O)c1ncc[nH]1 87339889 573886795 /nfs/dbraw/zinc/88/67/95/573886795.db2.gz BXPYVODJRALPQY-QMMMGPOBSA-N 0 0 192.222 0.708 10 0 ACAERN NNc1ccnc(-c2ncc[nH]2)n1 87342915 573886824 /nfs/dbraw/zinc/88/68/24/573886824.db2.gz UYDHFKRJFPMODB-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN N#CNC(=N)N1C[C@H]2CC[C@@H]2C1 238555010 573886832 /nfs/dbraw/zinc/88/68/32/573886832.db2.gz PODCXAFODJNVJE-RNFRBKRXSA-N 0 0 164.212 0.334 10 0 ACAERN CCc1ccc([C@@H](N)CC(N)=O)o1 44252378 573889328 /nfs/dbraw/zinc/88/93/28/573889328.db2.gz WWNLCWYHXAQFPD-ZETCQYMHSA-N 0 0 182.223 0.717 10 0 ACAERN CC1(C)CC(=O)COC(=O)C1 238180028 573886873 /nfs/dbraw/zinc/88/68/73/573886873.db2.gz QNYHFFVJXOWQMC-UHFFFAOYSA-N 0 0 156.181 0.919 10 0 ACAERN Cn1cc(C[C@@H](O)c2ncc[nH]2)cn1 87339920 573886880 /nfs/dbraw/zinc/88/68/80/573886880.db2.gz ZGXBQSLMTPVCAF-MRVPVSSYSA-N 0 0 192.222 0.419 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc(CCO)c1 259577402 573886886 /nfs/dbraw/zinc/88/68/86/573886886.db2.gz XXPQCRXPGDVIEJ-SECBINFHSA-N 0 0 195.218 0.306 10 0 ACAERN CN[C@@H](c1cncnc1)c1ncc[nH]1 87341265 573886902 /nfs/dbraw/zinc/88/69/02/573886902.db2.gz SOJPBVPXJYTCEV-QMMMGPOBSA-N 0 0 189.222 0.509 10 0 ACAERN C[C@H](CO)NC(=O)COC1CCC1 717678317 573886903 /nfs/dbraw/zinc/88/69/03/573886903.db2.gz UISFAWFSEJOSLR-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN O=CNCCc1ccccn1 80265067 573886904 /nfs/dbraw/zinc/88/69/04/573886904.db2.gz BSAQKHKYJMRZFK-UHFFFAOYSA-N 0 0 150.181 0.370 10 0 ACAERN CCn1c(N)nc(N)nc1=S 80300077 573886927 /nfs/dbraw/zinc/88/69/27/573886927.db2.gz GYDHBTKQGSREOX-UHFFFAOYSA-N 0 0 171.229 0.192 10 0 ACAERN COC(=O)[C@@H](F)[C@@H]1CCCOC1 257894790 573889335 /nfs/dbraw/zinc/88/93/35/573889335.db2.gz OALTWHGHOPFBIP-RQJHMYQMSA-N 0 0 176.187 0.924 10 0 ACAERN CCOC[C@@H](O)c1ncc[nH]1 87339821 573889337 /nfs/dbraw/zinc/88/93/37/573889337.db2.gz PMLKDQLPIYWYSW-ZCFIWIBFSA-N 0 0 156.185 0.480 10 0 ACAERN CC(C)CCNC(=O)CCCO 41198696 573887003 /nfs/dbraw/zinc/88/70/03/573887003.db2.gz WHEZVPWXYSKEIV-UHFFFAOYSA-N 0 0 173.256 0.921 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NC1CC(O)C1 84442296 573887027 /nfs/dbraw/zinc/88/70/27/573887027.db2.gz AZFVVWJBAPSZKC-UMULYZNJSA-N 0 0 169.224 0.282 10 0 ACAERN O[C@@H](c1ncc[nH]1)[C@H]1CCOC1 87339715 573887043 /nfs/dbraw/zinc/88/70/43/573887043.db2.gz VISPOTDKAWPFML-NKWVEPMBSA-N 0 0 168.196 0.480 10 0 ACAERN Cn1nccc1[C@@H](N)c1ncc[nH]1 87340954 573887075 /nfs/dbraw/zinc/88/70/75/573887075.db2.gz ICXZMITZVCXKNC-SSDOTTSWSA-N 0 0 177.211 0.191 10 0 ACAERN CNCc1nc2c(c(OC)n1)COC2 257892864 573887076 /nfs/dbraw/zinc/88/70/76/573887076.db2.gz XLGHLEVXZBNCBV-UHFFFAOYSA-N 0 0 195.222 0.235 10 0 ACAERN NC(=O)[C@H]1CCO[C@@]12CCCO2 238562332 573889344 /nfs/dbraw/zinc/88/93/44/573889344.db2.gz AWGAICAGLLCSCQ-SVRRBLITSA-N 0 0 171.196 0.015 10 0 ACAERN CCn1nccc1[C@@H](O)c1ncc[nH]1 87339891 573887089 /nfs/dbraw/zinc/88/70/89/573887089.db2.gz BXPYVODJRALPQY-MRVPVSSYSA-N 0 0 192.222 0.708 10 0 ACAERN CC1(C)OC[C@H]([C@@H](O)/C=C/CO)O1 238179212 573887090 /nfs/dbraw/zinc/88/70/90/573887090.db2.gz KPBBMAOLYRWKIU-XMYQNILUSA-N 0 0 188.223 0.047 10 0 ACAERN Nc1ncccc1[C@H](O)c1ncc[nH]1 87339799 573887101 /nfs/dbraw/zinc/88/71/01/573887101.db2.gz KGCFNMRDPQNPRB-ZETCQYMHSA-N 0 0 190.206 0.469 10 0 ACAERN Cn1ccnc1C[C@H](O)c1ncc[nH]1 87339832 573887125 /nfs/dbraw/zinc/88/71/25/573887125.db2.gz XKGDBQIFFKPDPX-ZETCQYMHSA-N 0 0 192.222 0.419 10 0 ACAERN Cc1cn2cnc(CO)c2o1 238554672 573887135 /nfs/dbraw/zinc/88/71/35/573887135.db2.gz VWEZIIGRRFYFGF-UHFFFAOYSA-N 0 0 152.153 0.728 10 0 ACAERN O=c1nc(-c2cccnc2)o[nH]1 257893193 573887137 /nfs/dbraw/zinc/88/71/37/573887137.db2.gz CSRFNUMAHPUVTK-UHFFFAOYSA-N 0 0 163.136 0.837 10 0 ACAERN CCOC(=O)NC1CC(O)C1 84443020 573887156 /nfs/dbraw/zinc/88/71/56/573887156.db2.gz WSQQBDQFELJIMG-UHFFFAOYSA-N 0 0 159.185 0.256 10 0 ACAERN C[C@@H](CO)NC(=O)COC1CCC1 717678318 573887162 /nfs/dbraw/zinc/88/71/62/573887162.db2.gz UISFAWFSEJOSLR-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN CC(=O)c1coc(CCCO)n1 257893246 573887173 /nfs/dbraw/zinc/88/71/73/573887173.db2.gz CTVSKRATWUSYPA-UHFFFAOYSA-N 0 0 169.180 0.802 10 0 ACAERN CC(=O)Cc1nc(-c2ncc[nH]2)no1 87344331 573889350 /nfs/dbraw/zinc/88/93/50/573889350.db2.gz GFZLPGFEIXEEAJ-UHFFFAOYSA-N 0 0 192.178 0.591 10 0 ACAERN CCOC(=O)C[C@H](C)N(C)C=O 259577098 573887185 /nfs/dbraw/zinc/88/71/85/573887185.db2.gz FDFKDTNAUGZILI-ZETCQYMHSA-N 0 0 173.212 0.416 10 0 ACAERN CCn1cc([C@H](O)c2ncc[nH]2)cn1 87339671 573887226 /nfs/dbraw/zinc/88/72/26/573887226.db2.gz LUFBAMOGWJMYRN-QMMMGPOBSA-N 0 0 192.222 0.708 10 0 ACAERN COc1nc(C2([NH3+])CC2)[n-]c(=O)c1C 257892862 573887239 /nfs/dbraw/zinc/88/72/39/573887239.db2.gz XLGGZWFAKGZOSM-UHFFFAOYSA-N 0 0 195.222 0.447 10 0 ACAERN CC1=N[C@H](N)N=C[C@]1(C)Cl 144913052 573887258 /nfs/dbraw/zinc/88/72/58/573887258.db2.gz YQAQHSBSBPISSK-RITPCOANSA-N 0 0 159.620 0.772 10 0 ACAERN COC(=O)[C@H](CON)CC(C)C 257893494 573887259 /nfs/dbraw/zinc/88/72/59/573887259.db2.gz NSTQCOFSAHQEAR-ZETCQYMHSA-N 0 0 175.228 0.712 10 0 ACAERN O[C@@H](c1ncc[nH]1)C1CCOCC1 87339885 573888189 /nfs/dbraw/zinc/88/81/89/573888189.db2.gz SECZLVFTUUDYBP-MRVPVSSYSA-N 0 0 182.223 0.870 10 0 ACAERN C[C@@H]1NC(=O)OC1(C)C 80210478 573887318 /nfs/dbraw/zinc/88/73/18/573887318.db2.gz RAOONYALMQYODQ-BYPYZUCNSA-N 0 0 129.159 0.893 10 0 ACAERN Cn1c(=O)c2c(C=O)cccc2n1C 257892941 573887326 /nfs/dbraw/zinc/88/73/26/573887326.db2.gz XNETZOLCLLNGMC-UHFFFAOYSA-N 0 0 190.202 0.690 10 0 ACAERN Cn1ccnc1[C@@H](O)c1ncc[nH]1 87339943 573887330 /nfs/dbraw/zinc/88/73/30/573887330.db2.gz CIZBOEZJJKWANI-LURJTMIESA-N 0 0 178.195 0.225 10 0 ACAERN CCNC(=O)c1cc(N)no1 257893114 573887333 /nfs/dbraw/zinc/88/73/33/573887333.db2.gz JIAJHIGXFLATCO-UHFFFAOYSA-N 0 0 155.157 0.007 10 0 ACAERN Cc1nc(-c2ncc[nH]2)nc(N)c1F 87342829 573887334 /nfs/dbraw/zinc/88/73/34/573887334.db2.gz QUIBOQYTHOAEOS-UHFFFAOYSA-N 0 0 193.185 0.896 10 0 ACAERN N[C@@H](c1cncnc1)c1ncc[nH]1 87340535 573887340 /nfs/dbraw/zinc/88/73/40/573887340.db2.gz FIRGAVPZOANFQN-ZETCQYMHSA-N 0 0 175.195 0.248 10 0 ACAERN CC[C@H](C)N1CN[C@@H](C)C1=O 84427159 573887363 /nfs/dbraw/zinc/88/73/63/573887363.db2.gz MVFYKLUMNLIHMO-BQBZGAKWSA-N 0 0 156.229 0.563 10 0 ACAERN Nc1ncccc1[C@@H](N)c1ncc[nH]1 87340887 573887379 /nfs/dbraw/zinc/88/73/79/573887379.db2.gz RTZRIFASORCYCB-SSDOTTSWSA-N 0 0 189.222 0.435 10 0 ACAERN Nc1ncccc1[C@@H](O)c1ncc[nH]1 87339800 573887393 /nfs/dbraw/zinc/88/73/93/573887393.db2.gz KGCFNMRDPQNPRB-SSDOTTSWSA-N 0 0 190.206 0.469 10 0 ACAERN Cn1cccc1C(=O)NC1CC(O)C1 84442332 573887405 /nfs/dbraw/zinc/88/74/05/573887405.db2.gz SJLRZHRYMNITLJ-UHFFFAOYSA-N 0 0 194.234 0.278 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1=CCC(=O)S1 238560509 573887410 /nfs/dbraw/zinc/88/74/10/573887410.db2.gz PKUAVHSWUDGZIM-RXMQYKEDSA-N 0 0 173.193 0.538 10 0 ACAERN CC1(C)OC[C@@H](Cc2c[nH]nc2N)O1 238180091 573887413 /nfs/dbraw/zinc/88/74/13/573887413.db2.gz POLINEREECECCJ-SSDOTTSWSA-N 0 0 197.238 0.686 10 0 ACAERN O[C@H]1CCN(c2ccon2)C1 76589952 573887425 /nfs/dbraw/zinc/88/74/25/573887425.db2.gz BBYGCEHRRRBOOS-LURJTMIESA-N 0 0 154.169 0.246 10 0 ACAERN CC(=O)O[C@H]1C(=O)CC[C@H]1C 80219452 573888197 /nfs/dbraw/zinc/88/81/97/573888197.db2.gz HOKQUDAEGNKOGB-SVGQVSJJSA-N 0 0 156.181 0.917 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)NC1CC(O)C1 84442295 573887451 /nfs/dbraw/zinc/88/74/51/573887451.db2.gz AZFVVWJBAPSZKC-CQRKAFIDSA-N 0 0 169.224 0.282 10 0 ACAERN CCOC(=O)[C@@H](C)NC1CC(O)C1 84443219 573887479 /nfs/dbraw/zinc/88/74/79/573887479.db2.gz KZMCRECRNNVOQN-JECWYVHBSA-N 0 0 187.239 0.051 10 0 ACAERN CCn1cc(C(=O)c2ncc[nH]2)cn1 87339500 573887484 /nfs/dbraw/zinc/88/74/84/573887484.db2.gz KOTOTTQNBRLABO-UHFFFAOYSA-N 0 0 190.206 0.857 10 0 ACAERN N#CNC(=N)N1C[C@H]2CC[C@H]2C1 238554998 573887489 /nfs/dbraw/zinc/88/74/89/573887489.db2.gz PODCXAFODJNVJE-KNVOCYPGSA-N 0 0 164.212 0.334 10 0 ACAERN Cc1cc(C)cc(OCC(O)O)c1 238549543 573887493 /nfs/dbraw/zinc/88/74/93/573887493.db2.gz AWBPEZFHEQBUIS-UHFFFAOYSA-N 0 0 182.219 0.993 10 0 ACAERN C[NH2+][C@@H](C)C(C)(C)C(=O)[O-] 259577063 573888201 /nfs/dbraw/zinc/88/82/01/573888201.db2.gz WZBCGLRIJRBLAM-YFKPBYRVSA-N 0 0 145.202 0.705 10 0 ACAERN C[C@H]1NCN(C2CCCC2)C1=O 84429313 573887495 /nfs/dbraw/zinc/88/74/95/573887495.db2.gz QRNCVTHKRDBILN-SSDOTTSWSA-N 0 0 168.240 0.707 10 0 ACAERN Cc1cc(NN)nc(-c2ncc[nH]2)n1 87342901 573887501 /nfs/dbraw/zinc/88/75/01/573887501.db2.gz JBASYNPOVNLNJM-UHFFFAOYSA-N 0 0 190.210 0.461 10 0 ACAERN [NH3+]C1(C(=O)[O-])[C@H]2CCCCC[C@@H]21 238554465 573887506 /nfs/dbraw/zinc/88/75/06/573887506.db2.gz JMAHIVFKZRYQCU-BQBZGAKWSA-N 0 0 169.224 0.979 10 0 ACAERN O=C1CNCN1C1CCCCC1 84429304 573887522 /nfs/dbraw/zinc/88/75/22/573887522.db2.gz GBCLSGSRGDODHF-UHFFFAOYSA-N 0 0 168.240 0.708 10 0 ACAERN Cc1ccc(NC2CC(O)C2)nn1 84443600 573888203 /nfs/dbraw/zinc/88/82/03/573888203.db2.gz PXWRSYQTISAKLP-UHFFFAOYSA-N 0 0 179.223 0.720 10 0 ACAERN C[NH+](C)CCc1nc(C(=O)[O-])co1 257893444 573887529 /nfs/dbraw/zinc/88/75/29/573887529.db2.gz BERGHVAELWDVJG-UHFFFAOYSA-N 0 0 184.195 0.477 10 0 ACAERN O=C(NC1CC(O)C1)C1CCOCC1 84442283 573887549 /nfs/dbraw/zinc/88/75/49/573887549.db2.gz LEPLBQDIMHJLRH-UHFFFAOYSA-N 0 0 199.250 0.053 10 0 ACAERN Cn1nccc1C(=O)c1ncc[nH]1 87339280 573887556 /nfs/dbraw/zinc/88/75/56/573887556.db2.gz IQYUPSXZZHKTDX-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN C[NH2+][C@@H](CO)c1cnc(OC)cc1C 238373215 573887561 /nfs/dbraw/zinc/88/75/61/573887561.db2.gz HHTHKNOBYTUELW-VIFPVBQESA-N 0 0 196.250 0.651 10 0 ACAERN N#CNc1nccn2ncnc12 238554717 573887573 /nfs/dbraw/zinc/88/75/73/573887573.db2.gz SUWXLHAHUDZKFJ-UHFFFAOYSA-N 0 0 160.140 0.017 10 0 ACAERN Cc1ccnc(-n2ccnc2C[NH3+])n1 87343379 573887576 /nfs/dbraw/zinc/88/75/76/573887576.db2.gz JLCUSZUOPQBYSP-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN CCCCN1C(=O)CN[C@@H]1C 84427143 573888208 /nfs/dbraw/zinc/88/82/08/573888208.db2.gz SZMLOUZIXJXUJR-ZETCQYMHSA-N 0 0 156.229 0.564 10 0 ACAERN CNc1ccnc(-c2ncc[nH]2)n1 87342808 573888215 /nfs/dbraw/zinc/88/82/15/573888215.db2.gz YYVHGEJCKFMFGN-UHFFFAOYSA-N 0 0 175.195 0.908 10 0 ACAERN Cc1nc2c(o1)CNC[C@H]2O 76590008 573887691 /nfs/dbraw/zinc/88/76/91/573887691.db2.gz WSTBTBRHDJDWGZ-RXMQYKEDSA-N 0 0 154.169 0.120 10 0 ACAERN C[C@H]1NCN(CC2CCOCC2)C1=O 125378889 573887698 /nfs/dbraw/zinc/88/76/98/573887698.db2.gz LIJISWDLWBWKFL-MRVPVSSYSA-N 0 0 198.266 0.191 10 0 ACAERN C[C@@H]([NH3+])c1nc(-c2ncc[nH]2)n[nH]1 87344280 573887700 /nfs/dbraw/zinc/88/77/00/573887700.db2.gz LHFDNFSWXAIJJE-SCSAIBSYSA-N 0 0 178.199 0.215 10 0 ACAERN CC(C)OC(=O)[C@H]1NCCS1 238182247 573887721 /nfs/dbraw/zinc/88/77/21/573887721.db2.gz GSMUHPKERMIOKB-LURJTMIESA-N 0 0 175.253 0.601 10 0 ACAERN CC(C)NC(=O)NC1CC(O)C1 84443046 573887738 /nfs/dbraw/zinc/88/77/38/573887738.db2.gz NNOOOMIJKONWCF-UHFFFAOYSA-N 0 0 172.228 0.217 10 0 ACAERN N[C@@H](c1cncc(F)c1)c1ncc[nH]1 87340846 573887758 /nfs/dbraw/zinc/88/77/58/573887758.db2.gz PXDQSETZLLQAEO-QMMMGPOBSA-N 0 0 192.197 0.992 10 0 ACAERN Cc1ccc2nc(C(N)=O)nn2c1 259624402 573887768 /nfs/dbraw/zinc/88/77/68/573887768.db2.gz WHERETPBVBZRLA-UHFFFAOYSA-N 0 0 176.179 0.137 10 0 ACAERN COC(=O)[C@H]1CCS1 222443137 573887773 /nfs/dbraw/zinc/88/77/73/573887773.db2.gz RNCONPRONAMWIO-SCSAIBSYSA-N 0 0 132.184 0.665 10 0 ACAERN O=C1NCC[C@@H]1c1ccccc1O 257893556 573887789 /nfs/dbraw/zinc/88/77/89/573887789.db2.gz NTOSMWOEUSLVHH-MRVPVSSYSA-N 0 0 177.203 0.996 10 0 ACAERN Cn1cc([C@H](N)c2ncc[nH]2)cn1 87340847 573889359 /nfs/dbraw/zinc/88/93/59/573889359.db2.gz PKJYJKYPKDWAKE-ZETCQYMHSA-N 0 0 177.211 0.191 10 0 ACAERN C=C(Cl)C(=O)OCOC(N)=O 144812914 573887813 /nfs/dbraw/zinc/88/78/13/573887813.db2.gz ASRNBNUJKKWUJC-UHFFFAOYSA-N 0 0 179.559 0.335 10 0 ACAERN Cn1[nH]nc2c3ncnc3ccc21 238554874 573887819 /nfs/dbraw/zinc/88/78/19/573887819.db2.gz RNLMHQZHLHIUKX-UHFFFAOYSA-N 0 0 173.179 0.845 10 0 ACAERN N=C1NCCC(=O)N1c1ccccc1 238560780 573887854 /nfs/dbraw/zinc/88/78/54/573887854.db2.gz RASITGOOACINOQ-UHFFFAOYSA-N 0 0 189.218 0.948 10 0 ACAERN Cn1ccnc1C(=O)c1ncc[nH]1 87339536 573887855 /nfs/dbraw/zinc/88/78/55/573887855.db2.gz CCEJBMCQCQMCIA-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN Nc1ncccc1C(=O)c1ncc[nH]1 87339388 573887863 /nfs/dbraw/zinc/88/78/63/573887863.db2.gz HLQZFBWRCSJXMG-UHFFFAOYSA-N 0 0 188.190 0.618 10 0 ACAERN C[C@@H]1NCN(CC2CCOCC2)C1=O 125379189 573887896 /nfs/dbraw/zinc/88/78/96/573887896.db2.gz LIJISWDLWBWKFL-QMMMGPOBSA-N 0 0 198.266 0.191 10 0 ACAERN CC(C)CCN1C(=O)CN[C@H]1C 84443002 573888219 /nfs/dbraw/zinc/88/82/19/573888219.db2.gz UHSBWFCDVUUOLJ-MRVPVSSYSA-N 0 0 170.256 0.810 10 0 ACAERN Cn1nccc1[C@H](N)c1ncc[nH]1 87340952 573887934 /nfs/dbraw/zinc/88/79/34/573887934.db2.gz ICXZMITZVCXKNC-ZETCQYMHSA-N 0 0 177.211 0.191 10 0 ACAERN Cc1ccn2c(CCCO)nnc2c1 257893953 573887935 /nfs/dbraw/zinc/88/79/35/573887935.db2.gz XSQPYXBUIGYGTK-UHFFFAOYSA-N 0 0 191.234 0.963 10 0 ACAERN CC1=N[C@@H](N)N=C[C@@]1(C)Cl 144912452 573887945 /nfs/dbraw/zinc/88/79/45/573887945.db2.gz YQAQHSBSBPISSK-NTSWFWBYSA-N 0 0 159.620 0.772 10 0 ACAERN [NH3+]Cc1nccn1-c1ncccc1F 87343346 573887946 /nfs/dbraw/zinc/88/79/46/573887946.db2.gz JRQFRMDXJZYQEI-UHFFFAOYSA-N 0 0 192.197 0.865 10 0 ACAERN [NH3+]Cc1nccn1-c1ccc(F)cn1 87343370 573888224 /nfs/dbraw/zinc/88/82/24/573888224.db2.gz XLFPUAXIXQZJEC-UHFFFAOYSA-N 0 0 192.197 0.865 10 0 ACAERN OCCc1ncc2c(n1)CSCC2 257893852 573887988 /nfs/dbraw/zinc/88/79/88/573887988.db2.gz XQCOOZUHPXVCAM-UHFFFAOYSA-N 0 0 196.275 0.801 10 0 ACAERN CO[C@]1(CCO)CCSC1 258445543 573887989 /nfs/dbraw/zinc/88/79/89/573887989.db2.gz FKTHXOVLHBYIMB-SSDOTTSWSA-N 0 0 162.254 0.891 10 0 ACAERN O=C1C[C@@H](C2CCOCC2)CO1 258445422 573888025 /nfs/dbraw/zinc/88/80/25/573888025.db2.gz FKHBZJJZOXTIIP-MRVPVSSYSA-N 0 0 170.208 0.976 10 0 ACAERN O=C(NC1CC(O)C1)C1CC=CC1 84442309 573888229 /nfs/dbraw/zinc/88/82/29/573888229.db2.gz SMZKHGKGXRQOET-UHFFFAOYSA-N 0 0 181.235 0.592 10 0 ACAERN COC(=O)[C@@H](CO)c1ccccn1 258171921 573888073 /nfs/dbraw/zinc/88/80/73/573888073.db2.gz OCBYTAGZVLSHRC-ZETCQYMHSA-N 0 0 181.191 0.331 10 0 ACAERN CC/C(C)=C/[C@H](O)CO 238180288 573888077 /nfs/dbraw/zinc/88/80/77/573888077.db2.gz ZMYYXGFNLMFBRG-KNIZRNDPSA-N 0 0 130.187 0.696 10 0 ACAERN CC(C)CC(=O)NCCC(N)=S 41204302 573888091 /nfs/dbraw/zinc/88/80/91/573888091.db2.gz OCSZMSGIHFRWGO-UHFFFAOYSA-N 0 0 188.296 0.825 10 0 ACAERN Cn1nnnc1[C@@H]1CCC[C@@H](O)C1 687948847 573888120 /nfs/dbraw/zinc/88/81/20/573888120.db2.gz QCOCQZMXAPIGEF-RNFRBKRXSA-N 0 0 182.227 0.229 10 0 ACAERN C[C@H](O)c1nc(-c2ncc[nH]2)no1 87344428 573888122 /nfs/dbraw/zinc/88/81/22/573888122.db2.gz MORJIVAQKYSGIE-BYPYZUCNSA-N 0 0 180.167 0.513 10 0 ACAERN Nc1cc(-c2ccccn2)nnc1N 259579584 573888124 /nfs/dbraw/zinc/88/81/24/573888124.db2.gz YCGOQNYRXPZEKU-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN CC(C)OC(=O)[C@@]1(C)CCN1 238180083 573888139 /nfs/dbraw/zinc/88/81/39/573888139.db2.gz AXZVZHFGIOKRGI-MRVPVSSYSA-N 0 0 157.213 0.690 10 0 ACAERN O[C@@H]1CCn2ncc(Cl)c2C1 257893471 573888144 /nfs/dbraw/zinc/88/81/44/573888144.db2.gz NSANFFLVPZOBAJ-RXMQYKEDSA-N 0 0 172.615 0.844 10 0 ACAERN Cc1cc(F)cc(C(N)=O)c1N 144923352 573888145 /nfs/dbraw/zinc/88/81/45/573888145.db2.gz AOCCUVYLVBZHDL-UHFFFAOYSA-N 0 0 168.171 0.815 10 0 ACAERN c1n[nH]cc1NC1CSC1 76590672 573888167 /nfs/dbraw/zinc/88/81/67/573888167.db2.gz UQARLKKAQBPKOD-UHFFFAOYSA-N 0 0 155.226 0.937 10 0 ACAERN CCn1ccnc1C(=O)c1ncc[nH]1 87339384 573888267 /nfs/dbraw/zinc/88/82/67/573888267.db2.gz CAJKDZNFOXTUJT-UHFFFAOYSA-N 0 0 190.206 0.857 10 0 ACAERN ON[C@H]1CCCOC1 80223802 573888268 /nfs/dbraw/zinc/88/82/68/573888268.db2.gz BLMORGABMRVHQR-YFKPBYRVSA-N 0 0 117.148 0.144 10 0 ACAERN COCC1=CN=C(C)S1(=O)=O 258172138 573888287 /nfs/dbraw/zinc/88/82/87/573888287.db2.gz MHOYZEVIAPPVHX-UHFFFAOYSA-N 0 0 175.209 0.321 10 0 ACAERN CCOC(=N)c1ncc[nH]1 87342413 573888315 /nfs/dbraw/zinc/88/83/15/573888315.db2.gz XTAVHFHSKOLMDU-UHFFFAOYSA-N 0 0 139.158 0.772 10 0 ACAERN NC(=S)c1nccn1[C@@H]1CCOC1 87343620 573888396 /nfs/dbraw/zinc/88/83/96/573888396.db2.gz NDIRDAOFGCHDHY-ZCFIWIBFSA-N 0 0 197.263 0.479 10 0 ACAERN CCOC[C@H](O)c1ncc[nH]1 87339819 573888404 /nfs/dbraw/zinc/88/84/04/573888404.db2.gz PMLKDQLPIYWYSW-LURJTMIESA-N 0 0 156.185 0.480 10 0 ACAERN Cn1cc([C@@H](N)c2ncc[nH]2)cn1 87340849 573888413 /nfs/dbraw/zinc/88/84/13/573888413.db2.gz PKJYJKYPKDWAKE-SSDOTTSWSA-N 0 0 177.211 0.191 10 0 ACAERN CC[C@@H]1[C@@H]2c3[nH]nc(C(N)=O)c3C[C@H]12 144909024 573888415 /nfs/dbraw/zinc/88/84/15/573888415.db2.gz ZFIQNXWRHMFBCA-BFHQHQDPSA-N 0 0 191.234 0.804 10 0 ACAERN COC[C@H](O)c1ncc[nH]1 87339632 573888420 /nfs/dbraw/zinc/88/84/20/573888420.db2.gz YQKPVAAYRBJMGP-YFKPBYRVSA-N 0 0 142.158 0.090 10 0 ACAERN CC[C@@]1(C)C[NH2+]C[C@]1(F)C(=O)OC 642836146 573888428 /nfs/dbraw/zinc/88/84/28/573888428.db2.gz ZHMDAIVDYZIAAR-IUCAKERBSA-N 0 0 189.230 0.887 10 0 ACAERN CCn1cc([C@@H](O)c2ncc[nH]2)cn1 87339673 573888473 /nfs/dbraw/zinc/88/84/73/573888473.db2.gz LUFBAMOGWJMYRN-MRVPVSSYSA-N 0 0 192.222 0.708 10 0 ACAERN Cc1occc1C(=O)NC1CC(O)C1 84442836 573888474 /nfs/dbraw/zinc/88/84/74/573888474.db2.gz QUNAWWVWBYMLBE-UHFFFAOYSA-N 0 0 195.218 0.841 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccccc1=O 238561907 573888479 /nfs/dbraw/zinc/88/84/79/573888479.db2.gz KVJPCFOBUABZSN-MRVPVSSYSA-N 0 0 179.175 0.131 10 0 ACAERN CC(C)OC(=O)[C@@H]1NCCS1 238179335 573888483 /nfs/dbraw/zinc/88/84/83/573888483.db2.gz GSMUHPKERMIOKB-ZCFIWIBFSA-N 0 0 175.253 0.601 10 0 ACAERN Cn1c(N)c2[nH]cnc2nc1=S 238561336 573888487 /nfs/dbraw/zinc/88/84/87/573888487.db2.gz AZCVZUMKUDOBRO-UHFFFAOYSA-N 0 0 181.224 0.438 10 0 ACAERN CN(C)NCC(C)(C)CO 80264473 573888504 /nfs/dbraw/zinc/88/85/04/573888504.db2.gz OSUSXPPTBWQYCP-UHFFFAOYSA-N 0 0 146.234 0.071 10 0 ACAERN CC(=O)[C@@](C)(Cl)CO 238180215 573888514 /nfs/dbraw/zinc/88/85/14/573888514.db2.gz ICUVSQARGREDDN-YFKPBYRVSA-N 0 0 136.578 0.565 10 0 ACAERN CCn1ccnc1[C@H](N)c1ncc[nH]1 87340781 573888528 /nfs/dbraw/zinc/88/85/28/573888528.db2.gz PRYGTYLNEYOUIM-SSDOTTSWSA-N 0 0 191.238 0.674 10 0 ACAERN CC1(C)OCC[C@@H]2NC(=O)[C@H]2CCO1 238179580 573888530 /nfs/dbraw/zinc/88/85/30/573888530.db2.gz BTCGHGKRBCPVEU-YUMQZZPRSA-N 0 0 199.250 0.664 10 0 ACAERN CC(C)CCN1C(=O)CN[C@@H]1C 84443003 573888533 /nfs/dbraw/zinc/88/85/33/573888533.db2.gz UHSBWFCDVUUOLJ-QMMMGPOBSA-N 0 0 170.256 0.810 10 0 ACAERN Cn1cc(C[C@H](O)c2ncc[nH]2)cn1 87339918 573889402 /nfs/dbraw/zinc/88/94/02/573889402.db2.gz ZGXBQSLMTPVCAF-QMMMGPOBSA-N 0 0 192.222 0.419 10 0 ACAERN Nc1nc(-c2ncc[nH]2)no1 87338713 573888547 /nfs/dbraw/zinc/88/85/47/573888547.db2.gz CZSQCUNQFRUPMW-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN CC/C(C)=C/[C@@H](O)CO 238179996 573888554 /nfs/dbraw/zinc/88/85/54/573888554.db2.gz ZMYYXGFNLMFBRG-PTYLAXBQSA-N 0 0 130.187 0.696 10 0 ACAERN Nc1cccc([C@@H]([NH3+])C(=O)[O-])c1F 238561531 573888555 /nfs/dbraw/zinc/88/85/55/573888555.db2.gz XSENNFJZQBUFJD-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN N[C@H](c1cncc(F)c1)c1ncc[nH]1 87340843 573888559 /nfs/dbraw/zinc/88/85/59/573888559.db2.gz PXDQSETZLLQAEO-MRVPVSSYSA-N 0 0 192.197 0.992 10 0 ACAERN CCCCN1C(=O)CN[C@H]1C 84427142 573888577 /nfs/dbraw/zinc/88/85/77/573888577.db2.gz SZMLOUZIXJXUJR-SSDOTTSWSA-N 0 0 156.229 0.564 10 0 ACAERN CC(C)CCN1CN[C@@H](C)C1=O 84443010 573888586 /nfs/dbraw/zinc/88/85/86/573888586.db2.gz OJMIHGMKKRUVAO-QMMMGPOBSA-N 0 0 170.256 0.810 10 0 ACAERN CC12CC(C)(C1)C(=O)N2 238179641 573888592 /nfs/dbraw/zinc/88/85/92/573888592.db2.gz GPCRWYRYAZWYEE-UHFFFAOYSA-N 0 0 125.171 0.675 10 0 ACAERN CC1(C)OCC[C@H]2NC(=O)[C@@H]2CCO1 238179713 573888603 /nfs/dbraw/zinc/88/86/03/573888603.db2.gz BTCGHGKRBCPVEU-HTQZYQBOSA-N 0 0 199.250 0.664 10 0 ACAERN CCN(C)C(=O)C1(CO)CC1 258988158 573889385 /nfs/dbraw/zinc/88/93/85/573889385.db2.gz QBGOLLWGPSWBIR-UHFFFAOYSA-N 0 0 157.213 0.237 10 0 ACAERN [NH3+]C[C@@H]1CCC[C@H]1CC(=O)[O-] 238561120 573888612 /nfs/dbraw/zinc/88/86/12/573888612.db2.gz TUNLBPHJMOSJHU-BQBZGAKWSA-N 0 0 157.213 0.836 10 0 ACAERN NOCCc1ccc(F)c(N)c1 259579699 573888643 /nfs/dbraw/zinc/88/86/43/573888643.db2.gz YDDOKVYKBQKDQN-UHFFFAOYSA-N 0 0 170.187 0.841 10 0 ACAERN CCCCN1CN[C@@H](C)C1=O 84427153 573888644 /nfs/dbraw/zinc/88/86/44/573888644.db2.gz GPOSGLBGXIWALV-ZETCQYMHSA-N 0 0 156.229 0.564 10 0 ACAERN NC(=O)c1n[nH]c2c1[C@H]1C[C@H]1C2 238562261 573888667 /nfs/dbraw/zinc/88/86/67/573888667.db2.gz UTQFZOZXURBPCC-IMJSIDKUSA-N 0 0 163.180 0.168 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NC1CC(O)C1 84442297 573888695 /nfs/dbraw/zinc/88/86/95/573888695.db2.gz AZFVVWJBAPSZKC-LFHVAVFRSA-N 0 0 169.224 0.282 10 0 ACAERN CC1(C)OCC[C@@H]2NC(=O)[C@@H]2CCO1 238179561 573888696 /nfs/dbraw/zinc/88/86/96/573888696.db2.gz BTCGHGKRBCPVEU-SFYZADRCSA-N 0 0 199.250 0.664 10 0 ACAERN C[NH2+][C@H](C)c1ncc[nH]1 87341619 573888725 /nfs/dbraw/zinc/88/87/25/573888725.db2.gz VRYSSZZYJHQDDA-RXMQYKEDSA-N 0 0 125.175 0.690 10 0 ACAERN CO[C@@]1(CCO)CCSC1 258445562 573888726 /nfs/dbraw/zinc/88/87/26/573888726.db2.gz FKTHXOVLHBYIMB-ZETCQYMHSA-N 0 0 162.254 0.891 10 0 ACAERN [NH3+][C@@H]1CC(=O)c2c(C(=O)[O-])cccc21 238562126 573888730 /nfs/dbraw/zinc/88/87/30/573888730.db2.gz MJANBOICIAXMKE-SSDOTTSWSA-N 0 0 191.186 0.971 10 0 ACAERN Cc1[nH]c(=O)[nH]c(=O)c1NCCF 238561249 573888738 /nfs/dbraw/zinc/88/87/38/573888738.db2.gz BNYDTCKTXOLZNR-UHFFFAOYSA-N 0 0 187.174 0.578 10 0 ACAERN CN[C@H](c1ncc[nH]1)c1nccn1C 87341303 573888743 /nfs/dbraw/zinc/88/87/43/573888743.db2.gz VERVZIVOMLKBBN-SSDOTTSWSA-N 0 0 191.238 0.452 10 0 ACAERN Cc1[nH]c(-c2ccccc2)nc1O 80231819 573888746 /nfs/dbraw/zinc/88/87/46/573888746.db2.gz SQGBPNPXMIECSE-SSDOTTSWSA-N 0 0 174.203 0.952 10 0 ACAERN CCn1nccc1C(=O)c1ncc[nH]1 87339509 573888754 /nfs/dbraw/zinc/88/87/54/573888754.db2.gz MQXAPRYQGJOUML-UHFFFAOYSA-N 0 0 190.206 0.857 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cccc(CCO)c1 259577407 573888756 /nfs/dbraw/zinc/88/87/56/573888756.db2.gz XXPQCRXPGDVIEJ-VIFPVBQESA-N 0 0 195.218 0.306 10 0 ACAERN CC(C)CN1C(=O)CN[C@@H]1C 84427145 573888757 /nfs/dbraw/zinc/88/87/57/573888757.db2.gz VDNMFJGTTSLFAQ-ZETCQYMHSA-N 0 0 156.229 0.420 10 0 ACAERN C[C@H]1OC(=O)CC[C@H]1O 222771665 573888766 /nfs/dbraw/zinc/88/87/66/573888766.db2.gz SRADPKRSAISFSJ-RFZPGFLSSA-N 0 0 130.143 0.073 10 0 ACAERN OC1CC(NCc2cscn2)C1 84442578 573888767 /nfs/dbraw/zinc/88/87/67/573888767.db2.gz DWUBDICBCKSLSG-UHFFFAOYSA-N 0 0 184.264 0.756 10 0 ACAERN CC(C)OC(=O)[C@@H]1NC[C@@H]2C[C@@H]21 238179723 573888794 /nfs/dbraw/zinc/88/87/94/573888794.db2.gz WKECPIAFFWBCEE-BIIVOSGPSA-N 0 0 169.224 0.546 10 0 ACAERN CC[C@@H](C)C(=O)NC1CC(O)C1 84442636 573888825 /nfs/dbraw/zinc/88/88/25/573888825.db2.gz SQQMONRVJNTMFO-JECWYVHBSA-N 0 0 171.240 0.672 10 0 ACAERN O=C1CCSCN1 80221754 573888846 /nfs/dbraw/zinc/88/88/46/573888846.db2.gz UIXCHNWBNLBBAZ-UHFFFAOYSA-N 0 0 117.173 0.197 10 0 ACAERN CCOCCO[C@@H]1COCC[C@H]1O 44217006 573888847 /nfs/dbraw/zinc/88/88/47/573888847.db2.gz LGKDWCHHAGCXKF-RKDXNWHRSA-N 0 0 190.239 0.189 10 0 ACAERN CC[C@@H](C)N1C(=O)CN[C@H]1C 84427146 573888874 /nfs/dbraw/zinc/88/88/74/573888874.db2.gz OGKSCGOKIZGGBO-RNFRBKRXSA-N 0 0 156.229 0.563 10 0 ACAERN Cc1cnc(NC2CC(O)C2)nc1 84443585 573888899 /nfs/dbraw/zinc/88/88/99/573888899.db2.gz PQGFJYHPGMNWTO-UHFFFAOYSA-N 0 0 179.223 0.720 10 0 ACAERN CC(C)[C@]([NH3+])(C(=O)[O-])C(F)F 258445600 573888917 /nfs/dbraw/zinc/88/89/17/573888917.db2.gz FLEZPNURNCHYJY-ZCFIWIBFSA-N 0 0 167.155 0.690 10 0 ACAERN CCCNC(=O)NCC[C@H](O)CC 131588723 573888924 /nfs/dbraw/zinc/88/89/24/573888924.db2.gz DZEGWBJOQPWJBX-MRVPVSSYSA-N 0 0 188.271 0.857 10 0 ACAERN CCOCCC(=O)NC1CC(O)C1 84442596 573888927 /nfs/dbraw/zinc/88/89/27/573888927.db2.gz BZIJSDICLXILKL-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN NC(=S)c1nccn1CC1CC1 87343836 573888933 /nfs/dbraw/zinc/88/89/33/573888933.db2.gz YDTQELOEXSELIF-UHFFFAOYSA-N 0 0 181.264 0.927 10 0 ACAERN O=C1C[C@H](C2CCOCC2)CO1 258445446 573889392 /nfs/dbraw/zinc/88/93/92/573889392.db2.gz FKHBZJJZOXTIIP-QMMMGPOBSA-N 0 0 170.208 0.976 10 0 ACAERN Nc1ccnc(-c2ncc[nH]2)n1 87342787 573888967 /nfs/dbraw/zinc/88/89/67/573888967.db2.gz QCSUXCWQDSZYCB-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Cn1nccc1[C@H](O)c1ncc[nH]1 87340228 573888942 /nfs/dbraw/zinc/88/89/42/573888942.db2.gz IRLUTMUWSUXORT-ZETCQYMHSA-N 0 0 178.195 0.225 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc(F)c1CO 238561368 573889393 /nfs/dbraw/zinc/88/93/93/573889393.db2.gz IIEQZFMKNQCNFD-MRVPVSSYSA-N 0 0 199.181 0.402 10 0 ACAERN NC(=O)N(CCF)CCF 238562009 573888971 /nfs/dbraw/zinc/88/89/71/573888971.db2.gz RRKJIAAZVYHFBM-UHFFFAOYSA-N 0 0 152.144 0.306 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc(O)c1F 238561663 573888983 /nfs/dbraw/zinc/88/89/83/573888983.db2.gz OKMGUIHDKICFFV-SSDOTTSWSA-N 0 0 185.154 0.616 10 0 ACAERN CC(C)=CC(=O)NC1CC(O)C1 84442704 573888996 /nfs/dbraw/zinc/88/89/96/573888996.db2.gz QRXZFRBZDAZCGK-UHFFFAOYSA-N 0 0 169.224 0.592 10 0 ACAERN C[C@H](O)CCOC[C@@H]1CCCO1 44215742 573889001 /nfs/dbraw/zinc/88/90/01/573889001.db2.gz YYMSPWJIAOZXQI-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@H](O)C[C@H]1COCCC1=O 76592969 573889033 /nfs/dbraw/zinc/88/90/33/573889033.db2.gz JKFBBCBBPFFGJY-BQBZGAKWSA-N 0 0 158.197 0.363 10 0 ACAERN CCc1ccc(N)c(=O)[nH]1 258445582 573889042 /nfs/dbraw/zinc/88/90/42/573889042.db2.gz FKXNQERTLQAOJY-UHFFFAOYSA-N 0 0 138.170 0.932 10 0 ACAERN CN(N)C[C@H](O)c1ccc(O)cc1 257894731 573889059 /nfs/dbraw/zinc/88/90/59/573889059.db2.gz NYBLVKDOHOESLR-VIFPVBQESA-N 0 0 182.223 0.231 10 0 ACAERN NC(=S)c1nccn1[C@H]1CCOC1 87343623 573889060 /nfs/dbraw/zinc/88/90/60/573889060.db2.gz NDIRDAOFGCHDHY-LURJTMIESA-N 0 0 197.263 0.479 10 0 ACAERN Cc1nc(-c2ncc[nH]2)[nH]c(=O)c1C 87339158 573889071 /nfs/dbraw/zinc/88/90/71/573889071.db2.gz SUXJFMBIUVIZOC-UHFFFAOYSA-N 0 0 190.206 0.777 10 0 ACAERN CC(C)OC(=O)NC1CC(O)C1 84443018 573889088 /nfs/dbraw/zinc/88/90/88/573889088.db2.gz YFFZDCJZMFANQD-UHFFFAOYSA-N 0 0 173.212 0.644 10 0 ACAERN C[C@H]1C=COC1=O 102220654 573889095 /nfs/dbraw/zinc/88/90/95/573889095.db2.gz RGYFLKMPUITCGP-BYPYZUCNSA-N 0 0 98.101 0.693 10 0 ACAERN [NH3+]Cc1nccn1-c1nncs1 87343381 573889118 /nfs/dbraw/zinc/88/91/18/573889118.db2.gz NDELJCPJXYCISF-UHFFFAOYSA-N 0 0 181.224 0.183 10 0 ACAERN O=C(NC1CC(O)C1)c1ccccn1 84442288 573889129 /nfs/dbraw/zinc/88/91/29/573889129.db2.gz UFBQPOAGFQIPGV-UHFFFAOYSA-N 0 0 192.218 0.335 10 0 ACAERN CCn1ccnc1[C@@H](O)c1ncc[nH]1 87339725 573889138 /nfs/dbraw/zinc/88/91/38/573889138.db2.gz MFASODUOOPAHBG-ZETCQYMHSA-N 0 0 192.222 0.708 10 0 ACAERN O=C1NC(=O)[C@@]2(C(F)(F)F)C[C@@H]12 238562268 573889167 /nfs/dbraw/zinc/88/91/67/573889167.db2.gz XXBJWKWEEMBSOI-JLAZNSOCSA-N 0 0 179.097 0.211 10 0 ACAERN O=C(c1cncnc1)c1ncc[nH]1 87339337 573889198 /nfs/dbraw/zinc/88/91/98/573889198.db2.gz CXULHCBQVYMCGF-UHFFFAOYSA-N 0 0 174.163 0.431 10 0 ACAERN [NH2+]=C(c1ncc[nH]1)N1CCOCC1 87344326 573889257 /nfs/dbraw/zinc/88/92/57/573889257.db2.gz SSUDNEVADXPTHZ-UHFFFAOYSA-N 0 0 180.211 0.067 10 0 ACAERN CC[C@H](C)C(=O)NC1CC(O)C1 84442638 573889258 /nfs/dbraw/zinc/88/92/58/573889258.db2.gz SQQMONRVJNTMFO-KKMMWDRVSA-N 0 0 171.240 0.672 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)c1cnc(C)n1C 690000960 573889226 /nfs/dbraw/zinc/88/92/26/573889226.db2.gz AMFQSRIEAQHENT-IONNQARKSA-N 0 0 194.234 0.946 10 0 ACAERN [NH3+][C@@H]1CC(=O)c2cc(C(=O)[O-])ccc21 238562257 573889404 /nfs/dbraw/zinc/88/94/04/573889404.db2.gz SDEJYLVRVHFAQO-MRVPVSSYSA-N 0 0 191.186 0.971 10 0 ACAERN O=C1C[C@H](O)CCN1Cc1ccco1 259577443 573891783 /nfs/dbraw/zinc/89/17/83/573891783.db2.gz YZANTFUSHODCLE-MRVPVSSYSA-N 0 0 195.218 0.763 10 0 ACAERN CCNc1ncc(F)c(N)n1 84427017 573891787 /nfs/dbraw/zinc/89/17/87/573891787.db2.gz VILSOOUXMHGUIK-UHFFFAOYSA-N 0 0 156.164 0.630 10 0 ACAERN O=C(Nc1cncnc1)C(F)(F)F 144997845 573892234 /nfs/dbraw/zinc/89/22/34/573892234.db2.gz XLJGMQFAZBKXKS-UHFFFAOYSA-N 0 0 191.112 0.977 10 0 ACAERN CC[C@@H](CC[NH3+])C[P@@H](=O)[O-] 80340372 573892257 /nfs/dbraw/zinc/89/22/57/573892257.db2.gz LMUZBNAQXZREEY-LURJTMIESA-N 0 0 165.173 0.828 10 0 ACAERN C[C@@H](O)CCOC[C@H]1CCCO1 44215751 573892258 /nfs/dbraw/zinc/89/22/58/573892258.db2.gz YYMSPWJIAOZXQI-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CCn1cc([C@]2(C)COC(=O)N2)nn1 715050863 573892287 /nfs/dbraw/zinc/89/22/87/573892287.db2.gz SXSPYUDYPCAXDE-QMMMGPOBSA-N 0 0 196.210 0.253 10 0 ACAERN C[C@H](CCCO)NC#N 87359748 573892300 /nfs/dbraw/zinc/89/23/00/573892300.db2.gz SPLMORDYBMCINW-ZCFIWIBFSA-N 0 0 128.175 0.218 10 0 ACAERN O=Cc1ncc2c(n1)OCCO2 144944194 573892346 /nfs/dbraw/zinc/89/23/46/573892346.db2.gz GZGNCMFQMAVHSL-UHFFFAOYSA-N 0 0 166.136 0.060 10 0 ACAERN CC(=O)c1ccc(C(N)=O)cn1 145028337 573894846 /nfs/dbraw/zinc/89/48/46/573894846.db2.gz WKXLAERQOKIBPZ-UHFFFAOYSA-N 0 0 164.164 0.383 10 0 ACAERN Cc1[nH]c(=S)ncc1CO 257894466 573893124 /nfs/dbraw/zinc/89/31/24/573893124.db2.gz GYNCTMVJDMYQAS-UHFFFAOYSA-N 0 0 156.210 0.566 10 0 ACAERN CC(=O)[C@@](C)(O)C1CC1 238181166 573893127 /nfs/dbraw/zinc/89/31/27/573893127.db2.gz LJKAAUZIZPBKRS-SSDOTTSWSA-N 0 0 128.171 0.736 10 0 ACAERN NC(=O)Cn1cc2c(n1)CCCC2 238561274 573891624 /nfs/dbraw/zinc/89/16/24/573891624.db2.gz PNLBOHGJMNBVCU-UHFFFAOYSA-N 0 0 179.223 0.247 10 0 ACAERN CO[C@@H](CN(C)N)c1ccccc1O 257894885 573891646 /nfs/dbraw/zinc/89/16/46/573891646.db2.gz XUKFXAOYWJKTCO-JTQLQIEISA-N 0 0 196.250 0.885 10 0 ACAERN C[C@@H]1CC[C@H](O)C1=O 80311971 573891679 /nfs/dbraw/zinc/89/16/79/573891679.db2.gz JVFCSSVMBSUKAH-UHNVWZDZSA-N 0 0 114.144 0.346 10 0 ACAERN NOCCc1ccc(CO)c(O)c1 258173737 573891689 /nfs/dbraw/zinc/89/16/89/573891689.db2.gz WBDTULNAMUUOMB-UHFFFAOYSA-N 0 0 183.207 0.317 10 0 ACAERN C[C@H](O)C(C)(C)[NH2+]CCC(=O)[O-] 144928693 573891693 /nfs/dbraw/zinc/89/16/93/573891693.db2.gz OLHQRVWAROAIBS-LURJTMIESA-N 0 0 175.228 0.210 10 0 ACAERN CC(N)=C1C(=O)O[C@H](C)C1=O 102182160 573891708 /nfs/dbraw/zinc/89/17/08/573891708.db2.gz KLVBAQNMLXPOLE-UHNVWZDZSA-N 0 0 155.153 0.157 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)c1cnc(C)n1C 690000965 573891727 /nfs/dbraw/zinc/89/17/27/573891727.db2.gz AMFQSRIEAQHENT-VXNVDRBHSA-N 0 0 194.234 0.946 10 0 ACAERN Cc1cc(N2CCC(=O)C2)n[nH]1 76595086 573891729 /nfs/dbraw/zinc/89/17/29/573891729.db2.gz UDYVPKNIKNQYKT-UHFFFAOYSA-N 0 0 165.196 0.497 10 0 ACAERN Cn1c(C2CCCC2)n[nH]c1=O 238562352 573891731 /nfs/dbraw/zinc/89/17/31/573891731.db2.gz ZABQCQKUJJQVTR-UHFFFAOYSA-N 0 0 167.212 0.766 10 0 ACAERN CO[C@H](C)[C@@H](O)[C@@H](C)F 144933242 573891776 /nfs/dbraw/zinc/89/17/76/573891776.db2.gz UOXJJZXDCYEJSQ-PBXRRBTRSA-N 0 0 136.166 0.740 10 0 ACAERN O=Cc1cc(O)cc2c1OCO2 258445394 573891737 /nfs/dbraw/zinc/89/17/37/573891737.db2.gz FKCTVPFNSDMILJ-UHFFFAOYSA-N 0 0 166.132 0.933 10 0 ACAERN Cc1[nH]c(=O)nc2nc(N)ncc12 238561316 573891812 /nfs/dbraw/zinc/89/18/12/573891812.db2.gz BJMOTODNVZJSCW-UHFFFAOYSA-N 0 0 177.167 0.016 10 0 ACAERN Cc1coc(N2CC[C@H](O)C2)n1 76596486 573891852 /nfs/dbraw/zinc/89/18/52/573891852.db2.gz PJGNMEUJXHGRCG-ZETCQYMHSA-N 0 0 168.196 0.554 10 0 ACAERN CC(C)CN1C(=O)CN[C@H]1C 84427144 573891887 /nfs/dbraw/zinc/89/18/87/573891887.db2.gz VDNMFJGTTSLFAQ-SSDOTTSWSA-N 0 0 156.229 0.420 10 0 ACAERN NNCC(=O)OCC1CCCC1 84443474 573891899 /nfs/dbraw/zinc/89/18/99/573891899.db2.gz DHNVTSXCZVFXKO-UHFFFAOYSA-N 0 0 172.228 0.183 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1C=COC1=O 238562341 573891914 /nfs/dbraw/zinc/89/19/14/573891914.db2.gz LEUGBDAWHPZQDF-SCSAIBSYSA-N 0 0 157.125 0.070 10 0 ACAERN CC1=NC(=C(C)C)C(=O)N1 238180442 573891916 /nfs/dbraw/zinc/89/19/16/573891916.db2.gz VKYHDYQQYMSDAJ-UHFFFAOYSA-N 0 0 138.170 0.829 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])C1(C)CC1 87364415 573891947 /nfs/dbraw/zinc/89/19/47/573891947.db2.gz MSIJULBJQFQPKT-MRVPVSSYSA-N 0 0 157.213 0.849 10 0 ACAERN COC(=O)[C@H](F)[C@@H]1CCCOC1 257894789 573891993 /nfs/dbraw/zinc/89/19/93/573891993.db2.gz OALTWHGHOPFBIP-RNFRBKRXSA-N 0 0 176.187 0.924 10 0 ACAERN CC1=C[C@H]([C@@H](O)C2CC2)OC1=O 238182341 573892016 /nfs/dbraw/zinc/89/20/16/573892016.db2.gz NHBGRZVGHYMNPA-SFYZADRCSA-N 0 0 168.192 0.629 10 0 ACAERN Nc1cnc(N2CCOCC2)o1 257894171 573892076 /nfs/dbraw/zinc/89/20/76/573892076.db2.gz NAEQHFAQLROIDJ-UHFFFAOYSA-N 0 0 169.184 0.093 10 0 ACAERN C[C@@H]1C=COC1=O 102220651 573892078 /nfs/dbraw/zinc/89/20/78/573892078.db2.gz RGYFLKMPUITCGP-SCSAIBSYSA-N 0 0 98.101 0.693 10 0 ACAERN O=C1C[C@H]2CC3(C[C@H]2CN1)OCCO3 144938448 573892160 /nfs/dbraw/zinc/89/21/60/573892160.db2.gz CZQNIENQEKNJNW-YUMQZZPRSA-N 0 0 197.234 0.276 10 0 ACAERN NC(=O)[C@H]1CCO[C@]12CCCO2 238562349 573892204 /nfs/dbraw/zinc/89/22/04/573892204.db2.gz AWGAICAGLLCSCQ-HTRCEHHLSA-N 0 0 171.196 0.015 10 0 ACAERN CC[NH2+]Cc1ncsc1C(=O)[O-] 257894378 573892435 /nfs/dbraw/zinc/89/24/35/573892435.db2.gz JNUIPDHESDJRDF-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc2n[nH]cc12 238561729 573892364 /nfs/dbraw/zinc/89/23/64/573892364.db2.gz VATNKRFJTYQFCL-MRVPVSSYSA-N 0 0 191.190 0.647 10 0 ACAERN OC1CC(Nc2ncns2)C1 84443707 573892368 /nfs/dbraw/zinc/89/23/68/573892368.db2.gz SCUAWIGKZVZUPM-UHFFFAOYSA-N 0 0 171.225 0.473 10 0 ACAERN Cc1cc(N)c(C)c2c1=NC(=O)N=2 145008192 573892375 /nfs/dbraw/zinc/89/23/75/573892375.db2.gz WUAZKQCAABBHSK-UHFFFAOYSA-N 0 0 175.191 0.258 10 0 ACAERN CC(C)C[C@]1(C)CNC(=O)C(=O)N1 258986318 573892380 /nfs/dbraw/zinc/89/23/80/573892380.db2.gz FLIBMUHZZFAOPG-SECBINFHSA-N 0 0 184.239 0.037 10 0 ACAERN [NH3+][C@@H]1CC(=O)c2ccc(C(=O)[O-])cc21 238562529 573892465 /nfs/dbraw/zinc/89/24/65/573892465.db2.gz UISDNTCBSLXPEQ-MRVPVSSYSA-N 0 0 191.186 0.971 10 0 ACAERN O=c1nc(C[C@@H]2CCCCO2)o[nH]1 257894486 573892506 /nfs/dbraw/zinc/89/25/06/573892506.db2.gz CVEAJNWQEAPTLA-LURJTMIESA-N 0 0 184.195 0.887 10 0 ACAERN NC(=O)N(N1CCCC1)N1CCCC1 238562227 573892518 /nfs/dbraw/zinc/89/25/18/573892518.db2.gz HUXBMNLVLBUEHZ-UHFFFAOYSA-N 0 0 198.270 0.389 10 0 ACAERN OCCc1noc(-c2cccnc2)n1 257894506 573892523 /nfs/dbraw/zinc/89/25/23/573892523.db2.gz CVPOLXVAXRBUQX-UHFFFAOYSA-N 0 0 191.190 0.666 10 0 ACAERN CC(C)(C)[C@H](O)[C@@H]1CO1 238180678 573892547 /nfs/dbraw/zinc/89/25/47/573892547.db2.gz QEKXTZAXJWVFRN-NTSWFWBYSA-N 0 0 130.187 0.792 10 0 ACAERN CCOCCO[C@H](C)[C@@H](C)O 44217028 573892553 /nfs/dbraw/zinc/89/25/53/573892553.db2.gz LKGIDHKKWANSBZ-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN OC1CC(Nc2ncccn2)C1 84443935 573892556 /nfs/dbraw/zinc/89/25/56/573892556.db2.gz RSSSAPSLZXDWSQ-UHFFFAOYSA-N 0 0 165.196 0.412 10 0 ACAERN CNCS(=O)(=O)c1cccs1 259223272 573892592 /nfs/dbraw/zinc/89/25/92/573892592.db2.gz MNMXVSGBVLXEJJ-UHFFFAOYSA-N 0 0 191.277 0.699 10 0 ACAERN OC1CCN(c2ncco2)CC1 76596492 573892600 /nfs/dbraw/zinc/89/26/00/573892600.db2.gz HXJIPANEOZXMRY-UHFFFAOYSA-N 0 0 168.196 0.636 10 0 ACAERN O[C@H]1CCC[C@@H]2O[C@H]12 102136230 573892672 /nfs/dbraw/zinc/89/26/72/573892672.db2.gz NTUQPJNKERXQPA-HCWXCVPCSA-N 0 0 114.144 0.299 10 0 ACAERN CC1(C)CC(=O)C[C@H]1O 238180576 573892677 /nfs/dbraw/zinc/89/26/77/573892677.db2.gz QBXKCIPEJOWTGI-ZCFIWIBFSA-N 0 0 128.171 0.736 10 0 ACAERN Cc1nsc(NC2CC(O)C2)n1 84443971 573892694 /nfs/dbraw/zinc/89/26/94/573892694.db2.gz FKFNUBYYBAEMAR-UHFFFAOYSA-N 0 0 185.252 0.782 10 0 ACAERN CC[C@@H](CN1CC[NH2+]CC1)C(=O)[O-] 258174163 573892704 /nfs/dbraw/zinc/89/27/04/573892704.db2.gz ODWBJWIPBZQRET-QMMMGPOBSA-N 0 0 186.255 0.002 10 0 ACAERN CCc1n[nH]c2c1[C@H](O)C[NH2+]C2 76595963 573892714 /nfs/dbraw/zinc/89/27/14/573892714.db2.gz RCLNSWMRCPZSCC-SSDOTTSWSA-N 0 0 167.212 0.109 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])C1(C)CC1 87364417 573892722 /nfs/dbraw/zinc/89/27/22/573892722.db2.gz MSIJULBJQFQPKT-QMMMGPOBSA-N 0 0 157.213 0.849 10 0 ACAERN O=C(NC1COC1)c1cccc(F)n1 123004613 573892731 /nfs/dbraw/zinc/89/27/31/573892731.db2.gz MKIVVYOTDWQZOX-UHFFFAOYSA-N 0 0 196.181 0.349 10 0 ACAERN CCc1ccc([C@H](N)CC(N)=O)o1 44252375 573892772 /nfs/dbraw/zinc/89/27/72/573892772.db2.gz WWNLCWYHXAQFPD-SSDOTTSWSA-N 0 0 182.223 0.717 10 0 ACAERN N=C1NC(=O)[C@@H](c2cccnc2)S1 238562562 573892785 /nfs/dbraw/zinc/89/27/85/573892785.db2.gz IDMVOZSMSWUSRU-ZCFIWIBFSA-N 0 0 193.231 0.920 10 0 ACAERN COC(C)(C)CSC[C@@H](O)CO 393596470 573892796 /nfs/dbraw/zinc/89/27/96/573892796.db2.gz ITKUMBKPUCPFAS-ZETCQYMHSA-N 0 0 194.296 0.498 10 0 ACAERN C[C@H]1CCC[C@H](C)N1NC=O 80343793 573892798 /nfs/dbraw/zinc/89/27/98/573892798.db2.gz PIUWVJMXMVILNR-YUMQZZPRSA-N 0 0 156.229 0.910 10 0 ACAERN Nc1cnc(NCC2CC(O)C2)nc1 84446040 573892816 /nfs/dbraw/zinc/89/28/16/573892816.db2.gz UEMNFKZLTDWEFN-UHFFFAOYSA-N 0 0 194.238 0.242 10 0 ACAERN O=C1[C@@H](O)CCN1c1ccc(F)cc1 259577517 573892818 /nfs/dbraw/zinc/89/28/18/573892818.db2.gz YZJRTPUKSYXAQJ-VIFPVBQESA-N 0 0 195.193 0.923 10 0 ACAERN CC(C)c1cc(N)c(N)n[nH+]1 259577449 573892862 /nfs/dbraw/zinc/89/28/62/573892862.db2.gz XYBGLCHSHKPBQE-UHFFFAOYSA-N 0 0 152.201 0.764 10 0 ACAERN CCOCCO[C@H](C)[C@H](C)O 44217034 573892898 /nfs/dbraw/zinc/89/28/98/573892898.db2.gz LKGIDHKKWANSBZ-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN CC(=O)C[C@H](O)C[C@@H](C)O 80351043 573892901 /nfs/dbraw/zinc/89/29/01/573892901.db2.gz IQRNXLBRONKDBA-IYSWYEEDSA-N 0 0 146.186 0.097 10 0 ACAERN COC(=O)[C@H]1CCc2cnc(C)n2C1 258174195 573892919 /nfs/dbraw/zinc/89/29/19/573892919.db2.gz IGBGKZVVOXMOHO-QMMMGPOBSA-N 0 0 194.234 0.927 10 0 ACAERN NOC[C@@H]1CCCOC1 257818251 573892950 /nfs/dbraw/zinc/89/29/50/573892950.db2.gz CVWODGACVQMAFQ-ZCFIWIBFSA-N 0 0 131.175 0.303 10 0 ACAERN CN(CCc1ccncc1)C(N)=S 41207159 573892974 /nfs/dbraw/zinc/89/29/74/573892974.db2.gz OKIYUUCDIMPBBE-UHFFFAOYSA-N 0 0 195.291 0.800 10 0 ACAERN CC1(C)CC(=O)NCC[S@]1=O 238181286 573892975 /nfs/dbraw/zinc/89/29/75/573892975.db2.gz VOHZXIUISPTWLU-LLVKDONJSA-N 0 0 175.253 0.034 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])c1cc[nH]c1 259221747 573892985 /nfs/dbraw/zinc/89/29/85/573892985.db2.gz GWMSYSXOLYLXPU-FSPLSTOPSA-N 0 0 168.196 0.735 10 0 ACAERN CC[C@@H]1C=C[C@@H](O)[C@H]2COC(=O)N12 145005182 573893107 /nfs/dbraw/zinc/89/31/07/573893107.db2.gz DPAGBNASRVUMMW-BWZBUEFSSA-N 0 0 183.207 0.517 10 0 ACAERN CC1=Cn2c(nc(N)cc2=N)SC1 102144533 573893015 /nfs/dbraw/zinc/89/30/15/573893015.db2.gz LZTWFCCOBGOLDC-UHFFFAOYSA-N 0 0 194.263 0.911 10 0 ACAERN O=C1CCNN1c1cccc(CO)c1 257894918 573893024 /nfs/dbraw/zinc/89/30/24/573893024.db2.gz XUWQNKAQBNLBFT-UHFFFAOYSA-N 0 0 192.218 0.420 10 0 ACAERN COc1ccc(C=O)c(CCON)c1 258173887 573893030 /nfs/dbraw/zinc/89/30/30/573893030.db2.gz WDICQOJUZCZYTF-UHFFFAOYSA-N 0 0 195.218 0.941 10 0 ACAERN Nc1ccc(NCC2CC(O)C2)cn1 84446219 573893040 /nfs/dbraw/zinc/89/30/40/573893040.db2.gz DNHFJJNATRWGCI-UHFFFAOYSA-N 0 0 193.250 0.847 10 0 ACAERN c1ncc(N[C@H]2CCOC2)cn1 76595079 573893061 /nfs/dbraw/zinc/89/30/61/573893061.db2.gz BZDRTEGCFMVIFI-ZETCQYMHSA-N 0 0 165.196 0.677 10 0 ACAERN N#CNC(=O)c1cccc(F)n1 123008919 573893068 /nfs/dbraw/zinc/89/30/68/573893068.db2.gz OGJHXPFYVARABL-UHFFFAOYSA-N 0 0 165.127 0.432 10 0 ACAERN CN1CCOc2cc(CON)ccc21 258173867 573893072 /nfs/dbraw/zinc/89/30/72/573893072.db2.gz WCWAWGFIIBWYIR-UHFFFAOYSA-N 0 0 194.234 0.906 10 0 ACAERN CC1CC(=O)N(C2CC(O)C2)C(=O)C1 84444115 573893171 /nfs/dbraw/zinc/89/31/71/573893171.db2.gz YSTHGYOUFTUADN-UHFFFAOYSA-N 0 0 197.234 0.295 10 0 ACAERN NOC[C@H]1CCCOC1 257818248 573893175 /nfs/dbraw/zinc/89/31/75/573893175.db2.gz CVWODGACVQMAFQ-LURJTMIESA-N 0 0 131.175 0.303 10 0 ACAERN Cc1ncc(N2CCC(=O)C2)cn1 76601996 573894206 /nfs/dbraw/zinc/89/42/06/573894206.db2.gz RZRDLUKPKZIIHX-UHFFFAOYSA-N 0 0 177.207 0.564 10 0 ACAERN Cc1cc(NC2CC(O)C2)ncn1 84443700 573894220 /nfs/dbraw/zinc/89/42/20/573894220.db2.gz HTMUXPPDFLYHFA-UHFFFAOYSA-N 0 0 179.223 0.720 10 0 ACAERN O[C@@H]1CNCc2oc(C3CC3)nc21 76603877 573894859 /nfs/dbraw/zinc/89/48/59/573894859.db2.gz ITDKYTDPCSQXLP-ZCFIWIBFSA-N 0 0 180.207 0.689 10 0 ACAERN CC[C@H](CN1CC[NH2+]CC1)C(=O)[O-] 258174160 573893901 /nfs/dbraw/zinc/89/39/01/573893901.db2.gz ODWBJWIPBZQRET-MRVPVSSYSA-N 0 0 186.255 0.002 10 0 ACAERN CC(C)(C)[C@H](O)C[C@@H](O)CO 144966001 573893974 /nfs/dbraw/zinc/89/39/74/573893974.db2.gz QLSOOCKESYOANY-RNFRBKRXSA-N 0 0 162.229 0.137 10 0 ACAERN O=C1O[C@H](O)[C@@H]2CC=CC[C@@H]12 144937833 573893980 /nfs/dbraw/zinc/89/39/80/573893980.db2.gz DVJBXMNLZCXFEU-QYNIQEEDSA-N 0 0 154.165 0.444 10 0 ACAERN CC(C)OC(=O)NCc1nc[nH]n1 44240528 573893983 /nfs/dbraw/zinc/89/39/83/573893983.db2.gz BHJROFYOMYEZCB-UHFFFAOYSA-N 0 0 184.199 0.439 10 0 ACAERN COC(=O)C1=CC[C@H](NC(C)=O)C1 144948955 573894007 /nfs/dbraw/zinc/89/40/07/573894007.db2.gz URMZTWXZEYVIRD-QMMMGPOBSA-N 0 0 183.207 0.384 10 0 ACAERN CO[C@H]1C[C@H]1CO 144952855 573894013 /nfs/dbraw/zinc/89/40/13/573894013.db2.gz ZOWGHASCCBKIQY-WHFBIAKZSA-N 0 0 102.133 0.014 10 0 ACAERN C[C@H]1CC(=O)N(CC2CC(O)C2)C1=O 84448983 573894021 /nfs/dbraw/zinc/89/40/21/573894021.db2.gz XFMYRLPWGYQTNT-KKMMWDRVSA-N 0 0 197.234 0.152 10 0 ACAERN CC(C)=CC(=O)NCC1CC(O)C1 84447441 573894024 /nfs/dbraw/zinc/89/40/24/573894024.db2.gz QXLXIKJDPOOAIM-UHFFFAOYSA-N 0 0 183.251 0.840 10 0 ACAERN CC(C)(O)C[C@@]1(O)CCC[C@H]1O 238181306 573894059 /nfs/dbraw/zinc/89/40/59/573894059.db2.gz WBKWTQUOKWJSNV-APPZFPTMSA-N 0 0 174.240 0.423 10 0 ACAERN CN(C(N)=O)c1cccc(CON)c1 258173595 573894075 /nfs/dbraw/zinc/89/40/75/573894075.db2.gz 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/nfs/dbraw/zinc/89/41/43/573894143.db2.gz JCNZXRWVCBZFSA-VIFPVBQESA-N 0 0 167.208 0.839 10 0 ACAERN C[C@H]1CCC[C@@H](C)N1NC=O 80343790 573894147 /nfs/dbraw/zinc/89/41/47/573894147.db2.gz PIUWVJMXMVILNR-OCAPTIKFSA-N 0 0 156.229 0.910 10 0 ACAERN Nc1noc(C[C@H]2CCCOC2)n1 257902533 573894234 /nfs/dbraw/zinc/89/42/34/573894234.db2.gz DSZMFBFEQQBZAF-ZCFIWIBFSA-N 0 0 183.211 0.621 10 0 ACAERN NC(=O)n1cc(-c2ccncc2)cn1 238563118 573894236 /nfs/dbraw/zinc/89/42/36/573894236.db2.gz RQMBCLVFXGPHCN-UHFFFAOYSA-N 0 0 188.190 0.872 10 0 ACAERN COC(OC)[C@@H]([NH3+])Cc1ccco1 131602606 573894240 /nfs/dbraw/zinc/89/42/40/573894240.db2.gz CHBFXGUFSUGFAR-QMMMGPOBSA-N 0 0 185.223 0.768 10 0 ACAERN Cn1cc(C[C@H]2COCC2=O)cn1 76603866 573894250 /nfs/dbraw/zinc/89/42/50/573894250.db2.gz HOUCAWMLPCSQBG-QMMMGPOBSA-N 0 0 180.207 0.178 10 0 ACAERN O=c1nc([C@H]2CCCO2)o[nH]1 258173886 573894873 /nfs/dbraw/zinc/89/48/73/573894873.db2.gz XPHLKBUCBFKPGD-SCSAIBSYSA-N 0 0 156.141 0.627 10 0 ACAERN COC(=O)NCC1CC(O)C1 84448152 573894265 /nfs/dbraw/zinc/89/42/65/573894265.db2.gz VFIXOMZHTNRNBR-UHFFFAOYSA-N 0 0 159.185 0.113 10 0 ACAERN Cc1ncc(N[C@H]2CCOC2)cn1 76603280 573894297 /nfs/dbraw/zinc/89/42/97/573894297.db2.gz UTCLZZYZHJJVEQ-QMMMGPOBSA-N 0 0 179.223 0.986 10 0 ACAERN CCc1cc(NC2CC(O)C2)ncn1 84443909 573894366 /nfs/dbraw/zinc/89/43/66/573894366.db2.gz MPXAMUVMSGOAOK-UHFFFAOYSA-N 0 0 193.250 0.974 10 0 ACAERN OC1CC(CNc2ccncn2)C1 84448689 573894395 /nfs/dbraw/zinc/89/43/95/573894395.db2.gz CXDQTHQNCDSSHU-UHFFFAOYSA-N 0 0 179.223 0.659 10 0 ACAERN Nc1ccc2n(c1=O)CCCC2 258445628 573894420 /nfs/dbraw/zinc/89/44/20/573894420.db2.gz FLNAWLXBSLKTGB-UHFFFAOYSA-N 0 0 164.208 0.767 10 0 ACAERN C[C@@H]1CCC[C@@H](C)N1NC=O 80343796 573894421 /nfs/dbraw/zinc/89/44/21/573894421.db2.gz PIUWVJMXMVILNR-HTQZYQBOSA-N 0 0 156.229 0.910 10 0 ACAERN OC1CC(NCC(F)F)C1 84444786 573894441 /nfs/dbraw/zinc/89/44/41/573894441.db2.gz PTJGDCYWPPSIKR-UHFFFAOYSA-N 0 0 151.156 0.364 10 0 ACAERN CCS[C@@H]1COCCN1 259227643 573894445 /nfs/dbraw/zinc/89/44/45/573894445.db2.gz MVBPIRAJGYJGBJ-ZCFIWIBFSA-N 0 0 147.243 0.685 10 0 ACAERN COCC1=NC=C(C)S1(=O)=O 257902024 573894447 /nfs/dbraw/zinc/89/44/47/573894447.db2.gz OHTHFDMOKJJTEH-UHFFFAOYSA-N 0 0 175.209 0.321 10 0 ACAERN COc1ncccc1C[C@@H]([NH3+])C(=O)[O-] 44285322 573894467 /nfs/dbraw/zinc/89/44/67/573894467.db2.gz ULITZCFOLFYDQG-SSDOTTSWSA-N 0 0 196.206 0.045 10 0 ACAERN CC1([C@@H]2C[NH2+]CCO2)COC1 258519447 573894469 /nfs/dbraw/zinc/89/44/69/573894469.db2.gz HBAZXVLBCCYMHW-ZETCQYMHSA-N 0 0 157.213 0.011 10 0 ACAERN CCCn1ccnc1[C@H]1COC[C@H]1O 687967005 573894472 /nfs/dbraw/zinc/89/44/72/573894472.db2.gz PPPVIJIVBOFQJL-DTWKUNHWSA-N 0 0 196.250 0.768 10 0 ACAERN CC(=O)[C@@]1(C)C[NH2+][C@H](C(=O)[O-])C1 306354745 573894479 /nfs/dbraw/zinc/89/44/79/573894479.db2.gz BWJNXEJAXQFBOE-POYBYMJQSA-N 0 0 171.196 0.028 10 0 ACAERN CC(=O)CNc1ncnc2[nH]cnc12 69953136 573894524 /nfs/dbraw/zinc/89/45/24/573894524.db2.gz SMLWFUAFLXJTJV-UHFFFAOYSA-N 0 0 191.194 0.354 10 0 ACAERN CC1(C2(CO)COC2)COC1 258519457 573894530 /nfs/dbraw/zinc/89/45/30/573894530.db2.gz HBKPVAPWLHXMMV-UHFFFAOYSA-N 0 0 158.197 0.032 10 0 ACAERN O=C1CCCn2ccnc2N1 258445620 573894535 /nfs/dbraw/zinc/89/45/35/573894535.db2.gz FLJLFXHSVVFXCM-UHFFFAOYSA-N 0 0 151.169 0.615 10 0 ACAERN COC(=O)[C@](C)([NH3+])C1(C)CC1 87364482 573894536 /nfs/dbraw/zinc/89/45/36/573894536.db2.gz QLKNCVDJJPJZRC-QMMMGPOBSA-N 0 0 157.213 0.677 10 0 ACAERN CC1(C)CC(=O)N(C2CC(O)C2)C1=O 84444145 573894541 /nfs/dbraw/zinc/89/45/41/573894541.db2.gz LBBDEFWPXKUCJN-UHFFFAOYSA-N 0 0 197.234 0.295 10 0 ACAERN CCc1ccc(OC)c([C@@H](N)NN)c1 259578272 573894582 /nfs/dbraw/zinc/89/45/82/573894582.db2.gz VZAJKEOGFXQWNM-JTQLQIEISA-N 0 0 195.266 0.678 10 0 ACAERN COc1cc(C[NH3+])c(OC)cc1O 258173795 573894918 /nfs/dbraw/zinc/89/49/18/573894918.db2.gz WBSVOMSONWPIQP-UHFFFAOYSA-N 0 0 183.207 0.868 10 0 ACAERN CC(C)Oc1ccc2nnc(N)n2n1 238174094 573894636 /nfs/dbraw/zinc/89/46/36/573894636.db2.gz PZOLUDSDNLAATI-UHFFFAOYSA-N 0 0 193.210 0.494 10 0 ACAERN Cn1c(CO)cc2c1CCCNC2=O 238563417 573894640 /nfs/dbraw/zinc/89/46/40/573894640.db2.gz GZCLHRQNWUTAMH-UHFFFAOYSA-N 0 0 194.234 0.193 10 0 ACAERN CC[C@@H](O)CCNc1cncc(N)n1 131627822 573894651 /nfs/dbraw/zinc/89/46/51/573894651.db2.gz YPXGFVMGSXSSQO-SSDOTTSWSA-N 0 0 196.254 0.632 10 0 ACAERN N=C1NCN(Cc2ccccc2)C1=O 238563072 573894658 /nfs/dbraw/zinc/89/46/58/573894658.db2.gz DTPJPQLBTPUDBV-UHFFFAOYSA-N 0 0 189.218 0.553 10 0 ACAERN COC(=O)[C@@](C)([NH3+])C1(C)CC1 87364480 573894725 /nfs/dbraw/zinc/89/47/25/573894725.db2.gz QLKNCVDJJPJZRC-MRVPVSSYSA-N 0 0 157.213 0.677 10 0 ACAERN NC(=S)C(=O)c1cccnc1 238563787 573894745 /nfs/dbraw/zinc/89/47/45/573894745.db2.gz KMTYRRLLYWJRRK-UHFFFAOYSA-N 0 0 166.205 0.550 10 0 ACAERN CC[C@H](O)/C=C(\C)C(N)=O 102280612 573894767 /nfs/dbraw/zinc/89/47/67/573894767.db2.gz CIDITGAEQUOARK-OVCGOVNKSA-N 0 0 143.186 0.189 10 0 ACAERN C[C@@H]1CC[C@@H](O)C1=O 80311974 573894780 /nfs/dbraw/zinc/89/47/80/573894780.db2.gz JVFCSSVMBSUKAH-RFZPGFLSSA-N 0 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0 143.186 0.189 10 0 ACAERN NC(=O)OCc1ccco1 102299378 573897361 /nfs/dbraw/zinc/89/73/61/573897361.db2.gz RGEAONPOJJBMHO-UHFFFAOYSA-N 0 0 141.126 0.875 10 0 ACAERN CC1(C)C=C[C@H](O)O[C@H]1O 238174289 573896817 /nfs/dbraw/zinc/89/68/17/573896817.db2.gz VVXHQSZESRJVRS-PHDIDXHHSA-N 0 0 144.170 0.236 10 0 ACAERN O=[S@]1CCC[C@@H](CCO)CC1 76601744 573896848 /nfs/dbraw/zinc/89/68/48/573896848.db2.gz HUCMKSQXDAJPBF-GZMMTYOYSA-N 0 0 176.281 0.918 10 0 ACAERN CCOCC(C)(C)N1CCNC1=O 393596717 573896850 /nfs/dbraw/zinc/89/68/50/573896850.db2.gz HXZZKGGGWZENSM-UHFFFAOYSA-N 0 0 186.255 0.827 10 0 ACAERN CC(C)N1C=CO[C@@H](O)C1=O 238174920 573896857 /nfs/dbraw/zinc/89/68/57/573896857.db2.gz OGMQDOOSBXQGBF-SSDOTTSWSA-N 0 0 157.169 0.043 10 0 ACAERN Cc1cc(C)c(C[C@H]([NH3+])CC(=O)[O-])[nH]1 238540295 573896885 /nfs/dbraw/zinc/89/68/85/573896885.db2.gz DCBWQIPLCHBNOW-QMMMGPOBSA-N 0 0 196.250 0.976 10 0 ACAERN NO[C@@H]1CCSC1 257842386 573896903 /nfs/dbraw/zinc/89/69/03/573896903.db2.gz 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258443432 573900048 /nfs/dbraw/zinc/90/00/48/573900048.db2.gz FGNYRKTWKGNGLI-MRVPVSSYSA-N 0 0 154.213 0.858 10 0 ACAERN CN(CC1CC(O)C1)c1cnccn1 84453431 573900053 /nfs/dbraw/zinc/90/00/53/573900053.db2.gz LZSFUUCQUVQSFK-UHFFFAOYSA-N 0 0 193.250 0.684 10 0 ACAERN O=Cc1noc(CC2CCOCC2)n1 258176106 573901822 /nfs/dbraw/zinc/90/18/22/573901822.db2.gz XTAIODUOQYAYRK-UHFFFAOYSA-N 0 0 196.206 0.851 10 0 ACAERN CCC(=O)C(C)(O)C(=O)CC 238190593 573901827 /nfs/dbraw/zinc/90/18/27/573901827.db2.gz PTLAYGOFEFFFTJ-UHFFFAOYSA-N 0 0 158.197 0.696 10 0 ACAERN COc1nc2c(cc1N)c(C)nn2C 257902945 573901771 /nfs/dbraw/zinc/90/17/71/573901771.db2.gz ZBTCZIBCMXUOAT-UHFFFAOYSA-N 0 0 192.222 0.868 10 0 ACAERN CON(C)CCCc1cnn(C)c1 308461067 573901809 /nfs/dbraw/zinc/90/18/09/573901809.db2.gz HOMYJMMRKQLCML-UHFFFAOYSA-N 0 0 183.255 0.846 10 0 ACAERN OCC1CN(Cc2nccs2)C1 87396374 573901817 /nfs/dbraw/zinc/90/18/17/573901817.db2.gz SNDWARGBVDYDHQ-UHFFFAOYSA-N 0 0 184.264 0.567 10 0 ACAERN 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/nfs/dbraw/zinc/90/82/84/573908284.db2.gz LUXWSMFBFCJLMU-KVPKETBZSA-N 0 0 187.239 0.161 10 0 ACAERN CC[C@H](O)c1noc(CO)n1 642822043 573908286 /nfs/dbraw/zinc/90/82/86/573908286.db2.gz JILSUMJMKKTJCJ-BYPYZUCNSA-N 0 0 158.157 0.005 10 0 ACAERN O=Cc1cc([C@H]2CCOC2)no1 45814242 573907899 /nfs/dbraw/zinc/90/78/99/573907899.db2.gz ISRDMSCRHFEPCF-LURJTMIESA-N 0 0 167.164 0.991 10 0 ACAERN CC[C@@H]1[C@@H](C[NH3+])[C@@H]1C(=O)[O-] 258521224 573907721 /nfs/dbraw/zinc/90/77/21/573907721.db2.gz MHNNDQNTXUHWJD-HSUXUTPPSA-N 0 0 143.186 0.302 10 0 ACAERN CC1=N[C@]2(N)CCCC[C@]2(O)C1 238194459 573907726 /nfs/dbraw/zinc/90/77/26/573907726.db2.gz MWFYCYRIJZNZEK-DTWKUNHWSA-N 0 0 168.240 0.811 10 0 ACAERN CC(=O)CN1O[C@H](C)CC1=O 258450175 573907730 /nfs/dbraw/zinc/90/77/30/573907730.db2.gz FSDZTTBRJWBBNO-ZCFIWIBFSA-N 0 0 157.169 0.128 10 0 ACAERN CC1(C)CCC(=O)[C@@H](O)[C@H]1O 238194364 573907763 /nfs/dbraw/zinc/90/77/63/573907763.db2.gz LXXVFEXZBXSGNR-RNFRBKRXSA-N 0 0 158.197 0.097 10 0 ACAERN CCO[C@H]1C[C@H]1c1nc(=N)n(C)[nH]1 690008870 573907766 /nfs/dbraw/zinc/90/77/66/573907766.db2.gz SHWBRCGROQJGSD-RITPCOANSA-N 0 0 182.227 0.120 10 0 ACAERN CC(C)OCN1C(=O)NC(=O)[C@@H]1C 238195261 573907770 /nfs/dbraw/zinc/90/77/70/573907770.db2.gz MXDXDMKOSUZFHG-LURJTMIESA-N 0 0 186.211 0.309 10 0 ACAERN Cc1csc(CC(CO)CO)n1 87398801 573907870 /nfs/dbraw/zinc/90/78/70/573907870.db2.gz UPDLXYHUBPFPJZ-UHFFFAOYSA-N 0 0 187.264 0.595 10 0 ACAERN O=C1[C@@H](CO)CCN1CC1CC1 258450246 573907872 /nfs/dbraw/zinc/90/78/72/573907872.db2.gz FWDSNHUNKVRZRH-MRVPVSSYSA-N 0 0 169.224 0.237 10 0 ACAERN Nc1cncc(N2CCCOCC2)n1 84544785 573907879 /nfs/dbraw/zinc/90/78/79/573907879.db2.gz LSPLRILLAWVPEL-UHFFFAOYSA-N 0 0 194.238 0.286 10 0 ACAERN CC1(C)C[C@H]([C@H]([NH3+])C(=O)[O-])CCO1 76632311 573907882 /nfs/dbraw/zinc/90/78/82/573907882.db2.gz IKEBYFAOBFWSAV-RQJHMYQMSA-N 0 0 187.239 0.604 10 0 ACAERN OCC(CO)Cc1nccs1 87398803 573907935 /nfs/dbraw/zinc/90/79/35/573907935.db2.gz GWQQYJUYEATKHB-UHFFFAOYSA-N 0 0 173.237 0.286 10 0 ACAERN C/C=C\C(=O)NC[C@@H](O)COCC 393570067 573907938 /nfs/dbraw/zinc/90/79/38/573907938.db2.gz UZRSQPMVZHFLOD-QIUOEGRZSA-N 0 0 187.239 0.076 10 0 ACAERN O=c1ccccn1-c1ncc[nH]1 45800790 573907939 /nfs/dbraw/zinc/90/79/39/573907939.db2.gz NSZCOHVHZCIRGK-UHFFFAOYSA-N 0 0 161.164 0.561 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC(=O)NC1 84614507 573907953 /nfs/dbraw/zinc/90/79/53/573907953.db2.gz JRHAONTVYBHUEM-PRJMDXOYSA-N 0 0 196.250 0.037 10 0 ACAERN COC(=O)[C@H]1C[C@@H](C2CC2)NC1=O 215499381 573907962 /nfs/dbraw/zinc/90/79/62/573907962.db2.gz CMJZEEHWWLYRAR-BQBZGAKWSA-N 0 0 183.207 0.074 10 0 ACAERN CC[NH+]1CC([C@H](F)C(=O)[O-])C1 258450194 573908005 /nfs/dbraw/zinc/90/80/05/573908005.db2.gz FSTGOLARYIULFL-LURJTMIESA-N 0 0 161.176 0.361 10 0 ACAERN C[C@@H](CO)CN1CCCC(=O)N1C 257896767 573908009 /nfs/dbraw/zinc/90/80/09/573908009.db2.gz OHNHNRZSMLXYCE-MRVPVSSYSA-N 0 0 186.255 0.084 10 0 ACAERN Cc1nnc(CN[C@@H]2CCOC2)n1C 87416062 573908014 /nfs/dbraw/zinc/90/80/14/573908014.db2.gz QOWUAMHJAPUKTD-MRVPVSSYSA-N 0 0 196.254 0.002 10 0 ACAERN COc1ncccc1Cn1cncn1 87415454 573908028 /nfs/dbraw/zinc/90/80/28/573908028.db2.gz UWRFOFUSZUKFKN-UHFFFAOYSA-N 0 0 190.206 0.730 10 0 ACAERN C[N@@H+]1CC[C@@H](C[C@H](F)C(=O)[O-])C1 257896794 573908029 /nfs/dbraw/zinc/90/80/29/573908029.db2.gz OIDKUSIWWNAFNV-BQBZGAKWSA-N 0 0 175.203 0.751 10 0 ACAERN CCOC[C@H](O)[C@H]1C[C@@H]1OCC 689895885 573908082 /nfs/dbraw/zinc/90/80/82/573908082.db2.gz YQUASYJWFDTANX-VGMNWLOBSA-N 0 0 174.240 0.809 10 0 ACAERN CC(=O)[C@H](N)[C@@H](O)c1ccccc1 238195768 573908091 /nfs/dbraw/zinc/90/80/91/573908091.db2.gz PRVNJNGFKXSVSV-UWVGGRQHSA-N 0 0 179.219 0.636 10 0 ACAERN CC[C@H]1CCNC(=O)[C@H]1C(=O)OC 215500693 573908096 /nfs/dbraw/zinc/90/80/96/573908096.db2.gz NOBDSJCCFVCUOJ-BQBZGAKWSA-N 0 0 185.223 0.322 10 0 ACAERN O=C([O-])c1c[nH]c(C[C@H]2CCC[NH2+]2)n1 257897004 573908115 /nfs/dbraw/zinc/90/81/15/573908115.db2.gz YDQQLXOSAQXMJG-ZCFIWIBFSA-N 0 0 195.222 0.402 10 0 ACAERN CC[NH+]1CC([C@@H](F)C(=O)[O-])C1 258450195 573908122 /nfs/dbraw/zinc/90/81/22/573908122.db2.gz FSTGOLARYIULFL-ZCFIWIBFSA-N 0 0 161.176 0.361 10 0 ACAERN CC[C@](C)(CO)[C@@H](O)C(OC)OC 393570774 573908165 /nfs/dbraw/zinc/90/81/65/573908165.db2.gz XOOBIIUAIKIIFJ-IONNQARKSA-N 0 0 192.255 0.375 10 0 ACAERN O=C1NCCC(F)(F)[C@@H]1F 258521207 573908199 /nfs/dbraw/zinc/90/81/99/573908199.db2.gz MHHDCPAPKPIFJW-GSVOUGTGSA-N 0 0 153.103 0.480 10 0 ACAERN C/C=C\C(=O)N(C)Cc1nncn1C 308462350 573908211 /nfs/dbraw/zinc/90/82/11/573908211.db2.gz FYUPYVGRDHEJNG-PLNGDYQASA-N 0 0 194.238 0.350 10 0 ACAERN CC1(C)C(=O)Nc2cc(CO)cnc21 238194288 573908219 /nfs/dbraw/zinc/90/82/19/573908219.db2.gz KHNFJBSHDYJRAT-UHFFFAOYSA-N 0 0 192.218 0.804 10 0 ACAERN CC1=N[C@@]2(O)CCC(=O)[C@]2(C)C1 238193385 573908243 /nfs/dbraw/zinc/90/82/43/573908243.db2.gz ZHEHXXGFOCQGTH-DTWKUNHWSA-N 0 0 167.208 0.909 10 0 ACAERN C[N@@H+]1CC[C@H](C[C@@H](F)C(=O)[O-])C1 257896798 573908249 /nfs/dbraw/zinc/90/82/49/573908249.db2.gz OIDKUSIWWNAFNV-RNFRBKRXSA-N 0 0 175.203 0.751 10 0 ACAERN NNC[C@@H](O)C1CCCC1 258450257 573908259 /nfs/dbraw/zinc/90/82/59/573908259.db2.gz FXASTJFEWRVEBV-SSDOTTSWSA-N 0 0 144.218 0.001 10 0 ACAERN CCCCNC(=O)CNCC(F)F 147573636 573908261 /nfs/dbraw/zinc/90/82/61/573908261.db2.gz LRDIJSDXCSZXMK-UHFFFAOYSA-N 0 0 194.225 0.757 10 0 ACAERN C[C@H](O)C[C@@H]1C[N@H+](C)CCCC1=O 76630485 573909806 /nfs/dbraw/zinc/90/98/06/573909806.db2.gz XMYYXOYPGKLQNL-DTWKUNHWSA-N 0 0 185.267 0.668 10 0 ACAERN CC1=N[C@]2(N)CCCC[C@@]2(O)C1 238194439 573909337 /nfs/dbraw/zinc/90/93/37/573909337.db2.gz MWFYCYRIJZNZEK-RKDXNWHRSA-N 0 0 168.240 0.811 10 0 ACAERN COc1ncccc1CN1CC(O)C1 87415353 573909346 /nfs/dbraw/zinc/90/93/46/573909346.db2.gz FKODFJAKUFGKRB-UHFFFAOYSA-N 0 0 194.234 0.267 10 0 ACAERN CC1(C)CCC(=O)O[C@H]1O 238194161 573909347 /nfs/dbraw/zinc/90/93/47/573909347.db2.gz NYVNAYBLWIQPGI-ZCFIWIBFSA-N 0 0 144.170 0.668 10 0 ACAERN Cc1nnc(CN[C@H]2CCOC2)n1C 87416063 573909361 /nfs/dbraw/zinc/90/93/61/573909361.db2.gz QOWUAMHJAPUKTD-QMMMGPOBSA-N 0 0 196.254 0.002 10 0 ACAERN CC1(C)CCC(=O)[C@H](O)[C@H]1O 238194808 573909363 /nfs/dbraw/zinc/90/93/63/573909363.db2.gz LXXVFEXZBXSGNR-NKWVEPMBSA-N 0 0 158.197 0.097 10 0 ACAERN CC1(C)C(=O)[C@H]2CCCN2C1=O 238195192 573909389 /nfs/dbraw/zinc/90/93/89/573909389.db2.gz BSVZUKAKDRZGSZ-ZCFIWIBFSA-N 0 0 167.208 0.586 10 0 ACAERN CC1(C)CCC(=O)O[C@@H]1O 238194116 573909394 /nfs/dbraw/zinc/90/93/94/573909394.db2.gz NYVNAYBLWIQPGI-LURJTMIESA-N 0 0 144.170 0.668 10 0 ACAERN COC[C@@H](C)[NH2+]C(C)(C)C(=O)[O-] 41751698 573909433 /nfs/dbraw/zinc/90/94/33/573909433.db2.gz SXGIDEMMZKBDFJ-ZCFIWIBFSA-N 0 0 175.228 0.474 10 0 ACAERN CCc1noc([C@@H](C)O)n1 84672627 573909445 /nfs/dbraw/zinc/90/94/45/573909445.db2.gz QQTBBDLINPXZJX-SCSAIBSYSA-N 0 0 142.158 0.685 10 0 ACAERN CO[C@@H]1[C@@H](CC[NH+](C)C)[C@H]1C(=O)[O-] 76632360 573909447 /nfs/dbraw/zinc/90/94/47/573909447.db2.gz XELYVOCDWQCGJF-XLPZGREQSA-N 0 0 187.239 0.284 10 0 ACAERN CCO[C@@H]1C[C@@H]1c1nc(=N)n(C)[nH]1 690008850 573909469 /nfs/dbraw/zinc/90/94/69/573909469.db2.gz SHWBRCGROQJGSD-NTSWFWBYSA-N 0 0 182.227 0.120 10 0 ACAERN C[C@@H](O)C[C@@H]1C[N@H+](C)CCCC1=O 76630489 573909474 /nfs/dbraw/zinc/90/94/74/573909474.db2.gz XMYYXOYPGKLQNL-RKDXNWHRSA-N 0 0 185.267 0.668 10 0 ACAERN [NH3+][C@H](c1cc[nH]c1)C1(C(=O)[O-])COC1 259580341 573909482 /nfs/dbraw/zinc/90/94/82/573909482.db2.gz WCUCINYAXFTRIZ-SSDOTTSWSA-N 0 0 196.206 0.116 10 0 ACAERN CC(=O)OCNC(=O)C(C)C 238195291 573909489 /nfs/dbraw/zinc/90/94/89/573909489.db2.gz ABFQYLOWLMVDKC-UHFFFAOYSA-N 0 0 159.185 0.279 10 0 ACAERN C[C@@H](O)C[C@H]1C[N@H+](C)CCCC1=O 76630496 573909492 /nfs/dbraw/zinc/90/94/92/573909492.db2.gz XMYYXOYPGKLQNL-BDAKNGLRSA-N 0 0 185.267 0.668 10 0 ACAERN C[N@@H+]1CC[C@H](C[C@H](F)C(=O)[O-])C1 257896801 573909515 /nfs/dbraw/zinc/90/95/15/573909515.db2.gz OIDKUSIWWNAFNV-RQJHMYQMSA-N 0 0 175.203 0.751 10 0 ACAERN C[C@H](CO)CN1CCCC(=O)N1C 257896769 573909526 /nfs/dbraw/zinc/90/95/26/573909526.db2.gz OHNHNRZSMLXYCE-QMMMGPOBSA-N 0 0 186.255 0.084 10 0 ACAERN CC(C)(O)c1nc(N)nc(Cl)n1 238195713 573909544 /nfs/dbraw/zinc/90/95/44/573909544.db2.gz DBVZAIVWEBMTCH-UHFFFAOYSA-N 0 0 188.618 0.335 10 0 ACAERN COC(=O)[C@H](ON)C1CCCCC1 257896831 573909546 /nfs/dbraw/zinc/90/95/46/573909546.db2.gz OISRETUYICEMQA-MRVPVSSYSA-N 0 0 187.239 0.999 10 0 ACAERN [NH3+][C@H]1CSC[C@H](C(=O)[O-])C1 258454971 573909547 /nfs/dbraw/zinc/90/95/47/573909547.db2.gz GLLVCURZVVKTEX-RFZPGFLSSA-N 0 0 161.226 0.151 10 0 ACAERN CC1=N[C@@]2(O)CCC(=O)[C@@]2(C)C1 238193373 573909567 /nfs/dbraw/zinc/90/95/67/573909567.db2.gz ZHEHXXGFOCQGTH-RKDXNWHRSA-N 0 0 167.208 0.909 10 0 ACAERN CC(C)(C)CCn1ccc(=O)[nH]c1=O 84728231 573909574 /nfs/dbraw/zinc/90/95/74/573909574.db2.gz OUTOKHIMOMLVSD-UHFFFAOYSA-N 0 0 196.250 0.973 10 0 ACAERN CC(=O)N1CCC[C@H](O)C1(C)C 259000800 573909583 /nfs/dbraw/zinc/90/95/83/573909583.db2.gz CCSDFJFYVAFAJC-QMMMGPOBSA-N 0 0 171.240 0.768 10 0 ACAERN CC1=Nc2cnc(N)nc2NC1 238195762 573909596 /nfs/dbraw/zinc/90/95/96/573909596.db2.gz OWYSWNNWMSXMCA-UHFFFAOYSA-N 0 0 163.184 0.577 10 0 ACAERN CN(N)CCOCC1CC1 87400409 573909604 /nfs/dbraw/zinc/90/96/04/573909604.db2.gz CIJLGRCMNJKFQB-UHFFFAOYSA-N 0 0 144.218 0.219 10 0 ACAERN CC[C@H]1CC(=O)NC[C@H]1C(=O)OC 215500489 573909637 /nfs/dbraw/zinc/90/96/37/573909637.db2.gz NSPKUPSWDPJLPS-NKWVEPMBSA-N 0 0 185.223 0.322 10 0 ACAERN CC1=N[C@]2(O)CCC(=O)[C@]2(C)C1 238194488 573909646 /nfs/dbraw/zinc/90/96/46/573909646.db2.gz ZHEHXXGFOCQGTH-IUCAKERBSA-N 0 0 167.208 0.909 10 0 ACAERN CC(C)(C)[C@]([NH3+])(CF)C(=O)[O-] 258453437 573909680 /nfs/dbraw/zinc/90/96/80/573909680.db2.gz GIFVXMULFXXPDF-ZETCQYMHSA-N 0 0 163.192 0.784 10 0 ACAERN CC1(C)S[C@@H](O)[C@@H](CO)S1 238195043 573909692 /nfs/dbraw/zinc/90/96/92/573909692.db2.gz VHZSFZIUHSOETQ-RFZPGFLSSA-N 0 0 180.294 0.882 10 0 ACAERN CCOC(=O)[C@@H]1[C@@H](O)C1(C)C 259580102 573909698 /nfs/dbraw/zinc/90/96/98/573909698.db2.gz KCHNWXGMBSIEGH-NTSWFWBYSA-N 0 0 158.197 0.566 10 0 ACAERN CC[C@@H](CO)NC(=O)/C=C/C1CC1 253467537 573909702 /nfs/dbraw/zinc/90/97/02/573909702.db2.gz ZTQKDJOMVQUNFW-CYNONHLPSA-N 0 0 183.251 0.840 10 0 ACAERN O=C1NNCC2(CCCC2)O1 258451568 573909704 /nfs/dbraw/zinc/90/97/04/573909704.db2.gz FYHDZKZVTSUXOF-UHFFFAOYSA-N 0 0 156.185 0.544 10 0 ACAERN C[N@@H+]1CC[C@H](Cc2nc(C=O)co2)C1 257896595 573909786 /nfs/dbraw/zinc/90/97/86/573909786.db2.gz BMLYMCWBTWIOHF-MRVPVSSYSA-N 0 0 194.234 0.981 10 0 ACAERN CC(C)C[C@H]([NH3+])[C@H](O)[C@@H](C)C(=O)[O-] 238193293 573909855 /nfs/dbraw/zinc/90/98/55/573909855.db2.gz KJSOOHPCAWNKHV-GJMOJQLCSA-N 0 0 189.255 0.441 10 0 ACAERN C[N@@H+](CC(N)=S)C[C@@H]1CCCO1 44383637 573910678 /nfs/dbraw/zinc/91/06/78/573910678.db2.gz CVCHUWKKNUZSTB-ZETCQYMHSA-N 0 0 188.296 0.383 10 0 ACAERN CC(C)OC(=O)c1cc(N)nc(N)c1 238183426 573910688 /nfs/dbraw/zinc/91/06/88/573910688.db2.gz JUUIDPGRSZQLDT-UHFFFAOYSA-N 0 0 195.222 0.811 10 0 ACAERN CC[C@H](C)C(=O)Nc1n[nH]cc1N 87419125 573911824 /nfs/dbraw/zinc/91/18/24/573911824.db2.gz PVOMXERTBXJSGX-YFKPBYRVSA-N 0 0 182.227 0.977 10 0 ACAERN COCC[C@H](O)[C@@H]1CCOC1 84686827 573912719 /nfs/dbraw/zinc/91/27/19/573912719.db2.gz OJHKANQJZLDKBU-SFYZADRCSA-N 0 0 160.213 0.420 10 0 ACAERN CC(=O)O[C@@H]1CCC(=O)[C@H](O)C1 238183493 573912726 /nfs/dbraw/zinc/91/27/26/573912726.db2.gz OBSXVXKQTRDKRC-HTRCEHHLSA-N 0 0 172.180 0.032 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1[NH2+]Cc1cccnc1 259236050 573912735 /nfs/dbraw/zinc/91/27/35/573912735.db2.gz LGVXRUWXBWRHMF-RKDXNWHRSA-N 0 0 192.218 0.644 10 0 ACAERN CC1=C[C@H]([C@H](O)C2CC2)OC1=O 238182481 573911540 /nfs/dbraw/zinc/91/15/40/573911540.db2.gz NHBGRZVGHYMNPA-HTQZYQBOSA-N 0 0 168.192 0.629 10 0 ACAERN COC[C@H](O)[C@@H]1CCOC1 84686835 573911630 /nfs/dbraw/zinc/91/16/30/573911630.db2.gz SHESIAOTXGUBBZ-RQJHMYQMSA-N 0 0 146.186 0.030 10 0 ACAERN O=c1cc(N2CCCC2)cc[nH]1 80822700 573911645 /nfs/dbraw/zinc/91/16/45/573911645.db2.gz YCQQTLKDBXKATG-UHFFFAOYSA-N 0 0 164.208 0.975 10 0 ACAERN CC(=O)[C@@]1(C)C[C@](C)(O)C(=O)O1 238183742 573911653 /nfs/dbraw/zinc/91/16/53/573911653.db2.gz KKOFGSYUELJWRQ-JGVFFNPUSA-N 0 0 172.180 0.032 10 0 ACAERN CN1C=CN2CC(=O)C=C2C1=O 258454938 573911683 /nfs/dbraw/zinc/91/16/83/573911683.db2.gz GKQCCMFUJVMYHF-UHFFFAOYSA-N 0 0 164.164 0.344 10 0 ACAERN CC(=O)O[C@@H]1CCC(=O)CC1=O 238183423 573911693 /nfs/dbraw/zinc/91/16/93/573911693.db2.gz VEFYQOOBOFRAIZ-MRVPVSSYSA-N 0 0 170.164 0.240 10 0 ACAERN CC[C@@H](NCC(F)F)C(N)=O 147575489 573912742 /nfs/dbraw/zinc/91/27/42/573912742.db2.gz KUICBAAQLNWFHH-SCSAIBSYSA-N 0 0 166.171 0.105 10 0 ACAERN CC1=N[C@H](O)c2nc(C)c(C)nc2N1 238195812 573911744 /nfs/dbraw/zinc/91/17/44/573911744.db2.gz XIHRTLBOWKSKRO-SECBINFHSA-N 0 0 192.222 0.737 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1C[C@H]([NH3+])CC2 258454291 573911801 /nfs/dbraw/zinc/91/18/01/573911801.db2.gz XNCQNHCCYIFFCF-ZCFIWIBFSA-N 0 0 195.222 0.163 10 0 ACAERN CC(=O)[C@@]1(C)NC(=O)C(C)(C)O1 238183804 573911811 /nfs/dbraw/zinc/91/18/11/573911811.db2.gz UBARCWPZVLKNFY-QMMMGPOBSA-N 0 0 171.196 0.217 10 0 ACAERN CCN(C)C(=O)Nc1n[nH]cc1N 87419532 573911817 /nfs/dbraw/zinc/91/18/17/573911817.db2.gz AMXJFBKOKVHPIK-UHFFFAOYSA-N 0 0 183.215 0.476 10 0 ACAERN CC1(C)CC(=O)[C@@]1(C)O 238183051 573911847 /nfs/dbraw/zinc/91/18/47/573911847.db2.gz GWLDODYPRFUJTK-SSDOTTSWSA-N 0 0 128.171 0.736 10 0 ACAERN CC1=N[C@@H](O)c2nc(C)c(C)nc2N1 238195831 573911857 /nfs/dbraw/zinc/91/18/57/573911857.db2.gz XIHRTLBOWKSKRO-VIFPVBQESA-N 0 0 192.222 0.737 10 0 ACAERN COC(=O)Nc1n[nH]cc1N 87419542 573911873 /nfs/dbraw/zinc/91/18/73/573911873.db2.gz GFIUCROUVWGNMB-UHFFFAOYSA-N 0 0 156.145 0.170 10 0 ACAERN Nc1c[nH]nc1NC(=O)C1CC1 87419058 573911878 /nfs/dbraw/zinc/91/18/78/573911878.db2.gz LDJNIZVNFXSNNG-UHFFFAOYSA-N 0 0 166.184 0.340 10 0 ACAERN O=c1[nH]nc2cccc(F)n12 258453385 573911886 /nfs/dbraw/zinc/91/18/86/573911886.db2.gz GGZMDWUJAGOLGY-UHFFFAOYSA-N 0 0 153.116 0.574 10 0 ACAERN O=C(NCc1ccc[nH]1)C1(CO)CC1 259004360 573911909 /nfs/dbraw/zinc/91/19/09/573911909.db2.gz RJIDNPLYUFLJER-UHFFFAOYSA-N 0 0 194.234 0.403 10 0 ACAERN O=c1ccn(C/C=C/Cl)c(=O)[nH]1 84728199 573912751 /nfs/dbraw/zinc/91/27/51/573912751.db2.gz UQLRHBSGZGEXKJ-HNQUOIGGSA-N 0 0 186.598 0.289 10 0 ACAERN CCOC(=O)Nc1c(N)cnn1C 87419562 573911933 /nfs/dbraw/zinc/91/19/33/573911933.db2.gz WDQSAEAOYPAMBA-UHFFFAOYSA-N 0 0 184.199 0.571 10 0 ACAERN CC[C@@H](CC(=O)[O-])[NH2+]C 80813369 573911939 /nfs/dbraw/zinc/91/19/39/573911939.db2.gz KSCYZLSFRKXPGA-YFKPBYRVSA-N 0 0 131.175 0.459 10 0 ACAERN CC(C)n1cc(CO)ccc1=O 238183001 573911951 /nfs/dbraw/zinc/91/19/51/573911951.db2.gz YBBXTPNHOIHHCG-UHFFFAOYSA-N 0 0 167.208 0.922 10 0 ACAERN CC(C)N(CCO)C(=O)c1ccon1 44586909 573912009 /nfs/dbraw/zinc/91/20/09/573912009.db2.gz IBHZNYVYDNCNOV-UHFFFAOYSA-N 0 0 198.222 0.518 10 0 ACAERN COCC[C@H](O)[C@H]1CCOC1 84686829 573912022 /nfs/dbraw/zinc/91/20/22/573912022.db2.gz OJHKANQJZLDKBU-YUMQZZPRSA-N 0 0 160.213 0.420 10 0 ACAERN NNCC1(CO)CCCC1 258453307 573912026 /nfs/dbraw/zinc/91/20/26/573912026.db2.gz GEGPSXDCNMEMMZ-UHFFFAOYSA-N 0 0 144.218 0.002 10 0 ACAERN CC1=C[C@H]2NC(=O)NC(=O)[C@]12C 238184101 573912069 /nfs/dbraw/zinc/91/20/69/573912069.db2.gz RHJAHDYUIOGBBM-SVGQVSJJSA-N 0 0 166.180 0.161 10 0 ACAERN CC(C)[C@H]1SCN[C@H]1C(N)=O 238182485 573912076 /nfs/dbraw/zinc/91/20/76/573912076.db2.gz CRYIPTFMVCIMSD-PHDIDXHHSA-N 0 0 174.269 0.159 10 0 ACAERN NCc1nnc(C[C@H]2CCCCO2)o1 87420053 573912081 /nfs/dbraw/zinc/91/20/81/573912081.db2.gz JWARAQYWCDJWRJ-SSDOTTSWSA-N 0 0 197.238 0.640 10 0 ACAERN CC1(C)OC[C@H]([C@@H](O)c2cocn2)O1 238183648 573912085 /nfs/dbraw/zinc/91/20/85/573912085.db2.gz RZOOFRLRXJRFDF-SFYZADRCSA-N 0 0 199.206 0.860 10 0 ACAERN CC(C)NC(=O)Nc1c(N)cnn1C 87419558 573912102 /nfs/dbraw/zinc/91/21/02/573912102.db2.gz WTULULIUQVLJGY-UHFFFAOYSA-N 0 0 197.242 0.532 10 0 ACAERN O=Cc1n[nH]nc1C1CCC1 258453323 573912103 /nfs/dbraw/zinc/91/21/03/573912103.db2.gz GEWLASQSUQULEJ-UHFFFAOYSA-N 0 0 151.169 0.885 10 0 ACAERN CC[C@H](CC(=O)[O-])[NH2+]C 80813373 573912126 /nfs/dbraw/zinc/91/21/26/573912126.db2.gz KSCYZLSFRKXPGA-RXMQYKEDSA-N 0 0 131.175 0.459 10 0 ACAERN C=C=C(C)[C@H]1NC(=O)C[C@H]1OC(C)=O 238182688 573912153 /nfs/dbraw/zinc/91/21/53/573912153.db2.gz UVXNIMFDGNSXGE-PSASIEDQSA-N 0 0 195.218 0.538 10 0 ACAERN Cc1nn(C)c(NC(=O)C(C)C)c1N 87419386 573912167 /nfs/dbraw/zinc/91/21/67/573912167.db2.gz GYRICXJBKYNOKH-UHFFFAOYSA-N 0 0 196.254 0.905 10 0 ACAERN COC(=O)c1cc(F)nnc1F 259580883 573912184 /nfs/dbraw/zinc/91/21/84/573912184.db2.gz YSPCCJNVGKKQFD-UHFFFAOYSA-N 0 0 174.106 0.541 10 0 ACAERN CN(C(=O)C(C)(C)O)c1ccc[nH]1 259001803 573912185 /nfs/dbraw/zinc/91/21/85/573912185.db2.gz RBKBYVJNUYVANL-UHFFFAOYSA-N 0 0 182.223 0.748 10 0 ACAERN CCC(=O)Nc1c(N)c(C)nn1C 87419378 573912186 /nfs/dbraw/zinc/91/21/86/573912186.db2.gz NIVFWABVLHAQPN-UHFFFAOYSA-N 0 0 182.227 0.659 10 0 ACAERN Cc1nn(C)cc1NC(=O)C(C)(C)O 235793905 573912187 /nfs/dbraw/zinc/91/21/87/573912187.db2.gz YIVKLFMVMTVPCD-UHFFFAOYSA-N 0 0 197.238 0.438 10 0 ACAERN Cc1nn(C)c(NC(=O)N(C)C)c1N 87419601 573912195 /nfs/dbraw/zinc/91/21/95/573912195.db2.gz YBBJAVMLGIVBMZ-UHFFFAOYSA-N 0 0 197.242 0.404 10 0 ACAERN CC(C)n1ccc(=O)c(C(N)=O)c1 238183930 573912214 /nfs/dbraw/zinc/91/22/14/573912214.db2.gz QEMNLZSKWWWPFD-UHFFFAOYSA-N 0 0 180.207 0.528 10 0 ACAERN Cc1[nH]nc(NC(=O)[C@@H]2C[C@@H]2C)c1N 87419258 573912228 /nfs/dbraw/zinc/91/22/28/573912228.db2.gz ZLMWHVHZFZYAPB-UJURSFKZSA-N 0 0 194.238 0.895 10 0 ACAERN C[C@H]1COC[C@@H]1[NH2+]CCC(=O)[O-] 687954652 573912284 /nfs/dbraw/zinc/91/22/84/573912284.db2.gz SWLWMUCZWMZPAL-BQBZGAKWSA-N 0 0 173.212 0.086 10 0 ACAERN CN(C[C@H]([NH3+])CC(=O)[O-])c1ccc[nH]1 259004754 573912299 /nfs/dbraw/zinc/91/22/99/573912299.db2.gz WVCPORQHPYMSID-SSDOTTSWSA-N 0 0 197.238 0.253 10 0 ACAERN C[C@]1(O)CCN(c2nncs2)C1 235784388 573912345 /nfs/dbraw/zinc/91/23/45/573912345.db2.gz QIVKTZHOXHWOTK-ZETCQYMHSA-N 0 0 185.252 0.499 10 0 ACAERN CC(=O)Nc1c(O)cccc1CNO 258179178 573912349 /nfs/dbraw/zinc/91/23/49/573912349.db2.gz WMKAGLIYDXEWOS-UHFFFAOYSA-N 0 0 196.206 0.829 10 0 ACAERN CC(=O)O[C@@H]1CC(=O)[C@@H](F)[C@@H]1F 238182886 573912375 /nfs/dbraw/zinc/91/23/75/573912375.db2.gz BOWPUFACFPFOFR-FSDSQADBSA-N 0 0 178.134 0.567 10 0 ACAERN Cc1cc(C[NH2+]C[C@H](C)C(=O)[O-])no1 44724758 573912383 /nfs/dbraw/zinc/91/23/83/573912383.db2.gz NLDZOKGDFRBWRO-LURJTMIESA-N 0 0 198.222 0.793 10 0 ACAERN CC12C(=O)C3(C)C1C23 238182956 573912391 /nfs/dbraw/zinc/91/23/91/573912391.db2.gz MHRXJDQUEPXQEN-UHFFFAOYSA-N 0 0 108.140 0.841 10 0 ACAERN O=Cc1nc(C[C@@H]2CCCO2)no1 84718619 573912408 /nfs/dbraw/zinc/91/24/08/573912408.db2.gz DRKGLNNXIJZMFV-LURJTMIESA-N 0 0 182.179 0.604 10 0 ACAERN COC[C@@](C)(O)[C@@H]1CCOC1 84686748 573912414 /nfs/dbraw/zinc/91/24/14/573912414.db2.gz NANAXIMKKFGYHM-HTQZYQBOSA-N 0 0 160.213 0.420 10 0 ACAERN CC(=O)[C@@]1(C)CCCNC1=O 238183092 573912468 /nfs/dbraw/zinc/91/24/68/573912468.db2.gz KIDXVSVOLLNZID-MRVPVSSYSA-N 0 0 155.197 0.492 10 0 ACAERN OCc1nc(Cc2cccnc2)no1 84718626 573912770 /nfs/dbraw/zinc/91/27/70/573912770.db2.gz MJSNZCRJTAHJBA-UHFFFAOYSA-N 0 0 191.190 0.548 10 0 ACAERN CNC(=O)[C@@H](C)NCc1cc(C)on1 44724844 573912470 /nfs/dbraw/zinc/91/24/70/573912470.db2.gz VTTQGPULAWCRJI-SSDOTTSWSA-N 0 0 197.238 0.207 10 0 ACAERN O=C1NC[C@H](Cn2cccc2)O1 84728304 573912471 /nfs/dbraw/zinc/91/24/71/573912471.db2.gz KEWUPOXZFSFGKN-SSDOTTSWSA-N 0 0 166.180 0.597 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)Nc1n[nH]cc1N 87419016 573912473 /nfs/dbraw/zinc/91/24/73/573912473.db2.gz MYDRRYAWMPBKQS-RFZPGFLSSA-N 0 0 180.211 0.586 10 0 ACAERN CCNC(=O)Nc1c(N)cnn1C 87419564 573912504 /nfs/dbraw/zinc/91/25/04/573912504.db2.gz WEMNWRZKGGTGKC-UHFFFAOYSA-N 0 0 183.215 0.144 10 0 ACAERN Cc1[nH]nc(NC(=O)[C@H]2C[C@@H]2C)c1N 87419259 573912548 /nfs/dbraw/zinc/91/25/48/573912548.db2.gz ZLMWHVHZFZYAPB-NJGYIYPDSA-N 0 0 194.238 0.895 10 0 ACAERN C=C=C(C)[C@@H]1NC(=O)C[C@H]1OC(C)=O 238182746 573912569 /nfs/dbraw/zinc/91/25/69/573912569.db2.gz UVXNIMFDGNSXGE-SCZZXKLOSA-N 0 0 195.218 0.538 10 0 ACAERN CCCC(=O)Nc1c(N)cnn1C 87419153 573912574 /nfs/dbraw/zinc/91/25/74/573912574.db2.gz HIJSCXAAHYHFTA-UHFFFAOYSA-N 0 0 182.227 0.741 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1C[C@@H]([NH3+])CC2 258454287 573912577 /nfs/dbraw/zinc/91/25/77/573912577.db2.gz XNCQNHCCYIFFCF-LURJTMIESA-N 0 0 195.222 0.163 10 0 ACAERN CC(C)(C)OC[C@@H]1CNC(=O)O1 80775840 573912581 /nfs/dbraw/zinc/91/25/81/573912581.db2.gz DPCOUNKRYQYBIG-LURJTMIESA-N 0 0 173.212 0.910 10 0 ACAERN CC(C)OC(=O)[C@@]1(C)C=CCN1 238182929 573912594 /nfs/dbraw/zinc/91/25/94/573912594.db2.gz SDUNOOPHAYDVJV-SECBINFHSA-N 0 0 169.224 0.856 10 0 ACAERN Cc1cc(C)nc(CCO)n1 258453414 573912603 /nfs/dbraw/zinc/91/26/03/573912603.db2.gz GHQOZOQFIXNLEV-UHFFFAOYSA-N 0 0 152.197 0.628 10 0 ACAERN CC[C@@H](F)[C@H](N)C(=O)OC 258455175 573916071 /nfs/dbraw/zinc/91/60/71/573916071.db2.gz GNWGRQDCYUORAB-UHNVWZDZSA-N 0 0 149.165 0.235 10 0 ACAERN CC1CCNC(=S)NCC1 238183077 573912614 /nfs/dbraw/zinc/91/26/14/573912614.db2.gz SRPBBPNUAVIURB-UHFFFAOYSA-N 0 0 158.270 0.880 10 0 ACAERN CC(=O)C1[C@H](O)CC(C)C[C@H]1O 238183658 573912630 /nfs/dbraw/zinc/91/26/30/573912630.db2.gz MFXKRRQIOBTPCY-NABUQHEKSA-N 0 0 172.224 0.343 10 0 ACAERN O=Cc1nc(C[C@H]2CCCO2)no1 84718618 573912660 /nfs/dbraw/zinc/91/26/60/573912660.db2.gz DRKGLNNXIJZMFV-ZCFIWIBFSA-N 0 0 182.179 0.604 10 0 ACAERN O=C1NC[C@@H](Cn2cccc2)O1 84728300 573912665 /nfs/dbraw/zinc/91/26/65/573912665.db2.gz KEWUPOXZFSFGKN-ZETCQYMHSA-N 0 0 166.180 0.597 10 0 ACAERN O=C([O-])C[C@@H](F)C[NH+]1CCCC1 257898158 573912667 /nfs/dbraw/zinc/91/26/67/573912667.db2.gz OOAXKVPCOQEPRM-SSDOTTSWSA-N 0 0 175.203 0.895 10 0 ACAERN CCC(=O)Nc1n[nH]cc1N 87419083 573912675 /nfs/dbraw/zinc/91/26/75/573912675.db2.gz FNHKUBMRHBZXTO-UHFFFAOYSA-N 0 0 154.173 0.340 10 0 ACAERN CC1(C)OC[C@H]([C@H]2CC(C=O)=NO2)O1 238184249 573916074 /nfs/dbraw/zinc/91/60/74/573916074.db2.gz JPEIOYMMLCWDIF-HTQZYQBOSA-N 0 0 199.206 0.482 10 0 ACAERN Nc1n[nH]c(C[C@H]2CCCCO2)n1 87419697 573916083 /nfs/dbraw/zinc/91/60/83/573916083.db2.gz ZCLRRRVWMUCHSH-ZCFIWIBFSA-N 0 0 182.227 0.499 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1[NH2+]Cc1cccnc1 259236039 573915966 /nfs/dbraw/zinc/91/59/66/573915966.db2.gz LGVXRUWXBWRHMF-BDAKNGLRSA-N 0 0 192.218 0.644 10 0 ACAERN CC1(C)O[C@@](C)(C(=O)[O-])CC[C@H]1[NH3+] 238185328 573915968 /nfs/dbraw/zinc/91/59/68/573915968.db2.gz ZUFICMYNGKWRRC-HZGVNTEJSA-N 0 0 187.239 0.746 10 0 ACAERN COC(=O)[C@]1(C)NC(=O)C[C@H]1C 197134968 573916278 /nfs/dbraw/zinc/91/62/78/573916278.db2.gz VHMLVMWRJPXPJY-SVGQVSJJSA-N 0 0 171.196 0.074 10 0 ACAERN Nc1c[nH]nc1NC(=O)c1ccon1 87419063 573916120 /nfs/dbraw/zinc/91/61/20/573916120.db2.gz TWVVBXDKHOEULX-UHFFFAOYSA-N 0 0 193.166 0.232 10 0 ACAERN CC(C)(C)C(=O)Nc1n[nH]cc1N 87419033 573916126 /nfs/dbraw/zinc/91/61/26/573916126.db2.gz NJZBVSOQYFAGPG-UHFFFAOYSA-N 0 0 182.227 0.977 10 0 ACAERN OCc1cnc(C[C@H]2CCCO2)o1 258181752 573916148 /nfs/dbraw/zinc/91/61/48/573916148.db2.gz RZXGXQCXLJIQCD-SSDOTTSWSA-N 0 0 183.207 0.888 10 0 ACAERN CCC(=O)Nc1c(N)cnn1C 87419199 573916191 /nfs/dbraw/zinc/91/61/91/573916191.db2.gz CLQABPXYQMBPTE-UHFFFAOYSA-N 0 0 168.200 0.351 10 0 ACAERN CC(C)(O)[C@@H](O)[C@H]1CCCO1 238184439 573916206 /nfs/dbraw/zinc/91/62/06/573916206.db2.gz PHYNJANWGNGJNO-RQJHMYQMSA-N 0 0 160.213 0.297 10 0 ACAERN CC(=O)[C@@]1(O)CC=C[C@@H](O)C1 238185227 573917370 /nfs/dbraw/zinc/91/73/70/573917370.db2.gz CUFQEGKGLXXFCE-HTQZYQBOSA-N 0 0 156.181 0.017 10 0 ACAERN C[C@]1(C(=O)[O-])CCC[NH2+]C12CC2 258457378 573916382 /nfs/dbraw/zinc/91/63/82/573916382.db2.gz GSOFMCXEWAMYIO-MRVPVSSYSA-N 0 0 169.224 0.993 10 0 ACAERN C[C@H](C(=O)[O-])c1ccc(C[NH3+])o1 145053162 573916389 /nfs/dbraw/zinc/91/63/89/573916389.db2.gz YTMVRRZFFKZJAS-YFKPBYRVSA-N 0 0 169.180 0.926 10 0 ACAERN Cn1ccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 76636017 573915652 /nfs/dbraw/zinc/91/56/52/573915652.db2.gz IRBNPUQWFJPTIT-IUCAKERBSA-N 0 0 194.234 0.413 10 0 ACAERN OC[C@H]1Oc2ccc(F)cc2O1 258181125 573915654 /nfs/dbraw/zinc/91/56/54/573915654.db2.gz MRQDNBBNSIDYPO-QMMMGPOBSA-N 0 0 170.139 0.915 10 0 ACAERN CC(C)N1C[C@H](O)CC(F)(F)C1=O 238184511 573915663 /nfs/dbraw/zinc/91/56/63/573915663.db2.gz IXDCUMPMTFEZJN-ZCFIWIBFSA-N 0 0 193.193 0.623 10 0 ACAERN CC(C)(O)[C@@H](O)[C@@H]1CCCO1 238184372 573915684 /nfs/dbraw/zinc/91/56/84/573915684.db2.gz PHYNJANWGNGJNO-BQBZGAKWSA-N 0 0 160.213 0.297 10 0 ACAERN CC[C@@H](C)C(=O)Nc1n[nH]cc1N 87419124 573915708 /nfs/dbraw/zinc/91/57/08/573915708.db2.gz PVOMXERTBXJSGX-RXMQYKEDSA-N 0 0 182.227 0.977 10 0 ACAERN Cc1ncc2n1C[C@H](CC(=O)[O-])[NH2+]C2 76636434 573915710 /nfs/dbraw/zinc/91/57/10/573915710.db2.gz IPIWPFZAEITHCC-ZETCQYMHSA-N 0 0 195.222 0.138 10 0 ACAERN CC1(C)OC[C@H]2OC=C[C@H](O)[C@@H]2O1 238185175 573915717 /nfs/dbraw/zinc/91/57/17/573915717.db2.gz GAQDIYMHBQNXLE-RNJXMRFFSA-N 0 0 186.207 0.411 10 0 ACAERN CN(C)C(=O)Nc1c(N)cnn1C 87419566 573915718 /nfs/dbraw/zinc/91/57/18/573915718.db2.gz RTTQNQDGYFZQHD-UHFFFAOYSA-N 0 0 183.215 0.096 10 0 ACAERN Nc1c[nH]nc1NC(=O)c1ccco1 87419119 573915758 /nfs/dbraw/zinc/91/57/58/573915758.db2.gz GXGSYTQKLDGJFE-UHFFFAOYSA-N 0 0 192.178 0.837 10 0 ACAERN CC[C@H](O)[C@H]1COCCO1 80913534 573915761 /nfs/dbraw/zinc/91/57/61/573915761.db2.gz CPCGLTAKSKPSTC-NKWVEPMBSA-N 0 0 146.186 0.173 10 0 ACAERN CCNc1nnc(CO)s1 87439594 573915778 /nfs/dbraw/zinc/91/57/78/573915778.db2.gz OAQMKRIVQRJHMA-UHFFFAOYSA-N 0 0 159.214 0.462 10 0 ACAERN Nc1ccc2c(c1)[C@@H](C(=O)[O-])[NH2+]CC2 145063233 573915799 /nfs/dbraw/zinc/91/57/99/573915799.db2.gz MDAPGUHGGOWKOK-VIFPVBQESA-N 0 0 192.218 0.540 10 0 ACAERN Cc1[nH]nc(NC(=O)C2CC2)c1N 87419281 573915835 /nfs/dbraw/zinc/91/58/35/573915835.db2.gz VZIDFHWGPXQPRW-UHFFFAOYSA-N 0 0 180.211 0.649 10 0 ACAERN CCOCCCc1nnc(CNC)o1 87438354 573915868 /nfs/dbraw/zinc/91/58/68/573915868.db2.gz LJPBIYCANHYLER-UHFFFAOYSA-N 0 0 199.254 0.758 10 0 ACAERN CC1(C)CC(=O)[C@H](O)CS1 238185406 573915869 /nfs/dbraw/zinc/91/58/69/573915869.db2.gz OKXVTLSCKKICLJ-ZCFIWIBFSA-N 0 0 160.238 0.832 10 0 ACAERN CC(C)(C)NC(=O)Nc1n[nH]cc1N 87419537 573915893 /nfs/dbraw/zinc/91/58/93/573915893.db2.gz RDPJIPORTUDXES-UHFFFAOYSA-N 0 0 197.242 0.912 10 0 ACAERN CCCNC(=O)Nc1n[nH]c(C)c1N 87419571 573915896 /nfs/dbraw/zinc/91/58/96/573915896.db2.gz NIDBWCSHLPDGCS-UHFFFAOYSA-N 0 0 197.242 0.832 10 0 ACAERN O=C1CNCC[C@H]1Cc1cscn1 76636888 573915898 /nfs/dbraw/zinc/91/58/98/573915898.db2.gz DMXSAHAHMUSAGB-ZETCQYMHSA-N 0 0 196.275 0.864 10 0 ACAERN Cc1cc(CNC[C@@H](C)C(N)=O)no1 44724730 573915981 /nfs/dbraw/zinc/91/59/81/573915981.db2.gz CPEXRVUIMASUST-ZCFIWIBFSA-N 0 0 197.238 0.194 10 0 ACAERN CN(N)S(=O)(=O)c1ccccc1 103190052 573916007 /nfs/dbraw/zinc/91/60/07/573916007.db2.gz UORYAOZFMGBGAC-UHFFFAOYSA-N 0 0 186.236 0.181 10 0 ACAERN CC(C)(O)[C@@H](O)c1ccncc1 238184641 573916012 /nfs/dbraw/zinc/91/60/12/573916012.db2.gz ZIKUTBBIJUJKEI-QMMMGPOBSA-N 0 0 167.208 0.886 10 0 ACAERN CC(C)N1C(=O)OCC[C@H]1CCO 259236470 573916024 /nfs/dbraw/zinc/91/60/24/573916024.db2.gz HRWMWYCBTOLFIK-MRVPVSSYSA-N 0 0 187.239 0.988 10 0 ACAERN Nc1c(Cl)cnn1-c1ncccn1 87418715 573916034 /nfs/dbraw/zinc/91/60/34/573916034.db2.gz CDHINAGQCGYQAL-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CC(C)CC(=O)Nc1n[nH]cc1N 87419028 573916043 /nfs/dbraw/zinc/91/60/43/573916043.db2.gz VONORWZGSCPZQY-UHFFFAOYSA-N 0 0 182.227 0.977 10 0 ACAERN COC(=O)/C=C/c1ccnc(C)n1 84817894 573916139 /nfs/dbraw/zinc/91/61/39/573916139.db2.gz IUCTVWVNMAVSBL-ONEGZZNKSA-N 0 0 178.191 0.971 10 0 ACAERN CC(=O)[C@@]1(O)CCCC[C@]1(C)O 238185576 573916173 /nfs/dbraw/zinc/91/61/73/573916173.db2.gz LFRMBEVFHJVHRN-IUCAKERBSA-N 0 0 172.224 0.632 10 0 ACAERN CC[C@H](O)[C@@H]1COCCO1 80913525 573916214 /nfs/dbraw/zinc/91/62/14/573916214.db2.gz CPCGLTAKSKPSTC-BQBZGAKWSA-N 0 0 146.186 0.173 10 0 ACAERN [NH3+]C1CC(c2n[n-]c(=S)o2)C1 259236442 573916220 /nfs/dbraw/zinc/91/62/20/573916220.db2.gz PLPIAXNNAXOPJN-UHFFFAOYSA-N 0 0 171.225 0.563 10 0 ACAERN CC1(C)CC(=O)[C@H](O)CO1 238185388 573916227 /nfs/dbraw/zinc/91/62/27/573916227.db2.gz TXGQNONASBNKBM-ZCFIWIBFSA-N 0 0 144.170 0.115 10 0 ACAERN COCCCc1n[nH]c(C)n1 87436200 573916232 /nfs/dbraw/zinc/91/62/32/573916232.db2.gz OWARBMXSMSROSF-UHFFFAOYSA-N 0 0 155.201 0.692 10 0 ACAERN CC(=O)[C@@]1(O)CCC=C[C@H]1O 238185366 573916245 /nfs/dbraw/zinc/91/62/45/573916245.db2.gz WVMXHQSQCLCXFX-SFYZADRCSA-N 0 0 156.181 0.017 10 0 ACAERN Cc1[nH]nc(NC(=O)[C@H]2C[C@H]2C)c1N 87419261 573916249 /nfs/dbraw/zinc/91/62/49/573916249.db2.gz ZLMWHVHZFZYAPB-XINAWCOVSA-N 0 0 194.238 0.895 10 0 ACAERN Cc1ccc(C2(C(N)=O)COC2)o1 259007647 573916253 /nfs/dbraw/zinc/91/62/53/573916253.db2.gz CTXTZMCTOZSWJE-UHFFFAOYSA-N 0 0 181.191 0.341 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Nc1c(N)cnn1C 87419160 573916268 /nfs/dbraw/zinc/91/62/68/573916268.db2.gz GBGBKZJCCNHBBP-RITPCOANSA-N 0 0 194.238 0.597 10 0 ACAERN COC(=O)c1nc([C@H]2CCOC2)no1 259581345 573916286 /nfs/dbraw/zinc/91/62/86/573916286.db2.gz FGQISHOXRPMGHZ-YFKPBYRVSA-N 0 0 198.178 0.360 10 0 ACAERN CC(=O)[C@@]1(CO)CCCC1=O 238184550 573916295 /nfs/dbraw/zinc/91/62/95/573916295.db2.gz NYBYAALAVGMKDK-QMMMGPOBSA-N 0 0 156.181 0.307 10 0 ACAERN COC(=O)c1nc([C@@H]2CCOC2)no1 259581340 573916311 /nfs/dbraw/zinc/91/63/11/573916311.db2.gz FGQISHOXRPMGHZ-RXMQYKEDSA-N 0 0 198.178 0.360 10 0 ACAERN O=c1ccn(CCCCF)c(=O)[nH]1 393571405 573916337 /nfs/dbraw/zinc/91/63/37/573916337.db2.gz YQVFBSMSDJSUOE-UHFFFAOYSA-N 0 0 186.186 0.699 10 0 ACAERN COC(=O)[C@H](CO)c1ccncc1 258457408 573916347 /nfs/dbraw/zinc/91/63/47/573916347.db2.gz XRELXRARHXVBEP-MRVPVSSYSA-N 0 0 181.191 0.331 10 0 ACAERN CCc1n[nH]c(C(=O)NC(C)C)n1 87445676 573918206 /nfs/dbraw/zinc/91/82/06/573918206.db2.gz TVTBEXKKMAFTIQ-UHFFFAOYSA-N 0 0 182.227 0.505 10 0 ACAERN Cc1cnccc1C1=NCC(=O)N1 235801011 573917337 /nfs/dbraw/zinc/91/73/37/573917337.db2.gz PYQFCPHXJNLRTR-UHFFFAOYSA-N 0 0 175.191 0.266 10 0 ACAERN COC(=O)[C@@H]1CC[C@@]2(CCCC2=O)N1 215490471 573917358 /nfs/dbraw/zinc/91/73/58/573917358.db2.gz CIDCRKANTCOIAY-OIBJUYFYSA-N 0 0 197.234 0.403 10 0 ACAERN OCCS/C=C/SCCO 211309662 573917392 /nfs/dbraw/zinc/91/73/92/573917392.db2.gz BVSRZQVFVAKOLT-AATRIKPKSA-N 0 0 180.294 0.909 10 0 ACAERN CC(C)(C)c1n[nH]c(C(=O)NC#N)n1 87445865 573917396 /nfs/dbraw/zinc/91/73/96/573917396.db2.gz JDTVWLGGHPHNBU-UHFFFAOYSA-N 0 0 193.210 0.313 10 0 ACAERN Nc1cc(CNO)ccc1F 259581645 573917447 /nfs/dbraw/zinc/91/74/47/573917447.db2.gz YEPFIRWFKJCAPR-UHFFFAOYSA-N 0 0 156.160 0.887 10 0 ACAERN COC(=O)C=Cc1c[nH]nc1C 84819087 573918238 /nfs/dbraw/zinc/91/82/38/573918238.db2.gz KXZXEHINANRAEP-ONEGZZNKSA-N 0 0 166.180 0.904 10 0 ACAERN CC[C@@H](C)[C@@H](O)OC 197133647 573918241 /nfs/dbraw/zinc/91/82/41/573918241.db2.gz SRAUEMVQWROXGO-RITPCOANSA-N 0 0 118.176 0.997 10 0 ACAERN Nc1ncnnc1-c1cc[nH]c1 259237732 573917484 /nfs/dbraw/zinc/91/74/84/573917484.db2.gz PBYWZFWBZNSIDV-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN COC(=O)C/C=C\[C@H](C)CO 215482584 573917498 /nfs/dbraw/zinc/91/74/98/573917498.db2.gz LXAGNMPJSAJYJN-AVALRIAPSA-N 0 0 158.197 0.734 10 0 ACAERN O=C(Nc1cnoc1)c1nc[nH]n1 87444054 573917510 /nfs/dbraw/zinc/91/75/10/573917510.db2.gz FEVXKYBXQFGCKT-UHFFFAOYSA-N 0 0 179.139 0.045 10 0 ACAERN COC(=O)[C@H]1CC[C@@]2(CCCC2=O)N1 215490514 573917520 /nfs/dbraw/zinc/91/75/20/573917520.db2.gz CIDCRKANTCOIAY-GMSGAONNSA-N 0 0 197.234 0.403 10 0 ACAERN CC(C)[C@H]1[C@@H](O)CCC(=O)N1C 238184820 573917565 /nfs/dbraw/zinc/91/75/65/573917565.db2.gz VNVWTXZPERCAQN-CBAPKCEASA-N 0 0 171.240 0.624 10 0 ACAERN CC[C@@H](O)[C@@H]1COCCO1 80913531 573917570 /nfs/dbraw/zinc/91/75/70/573917570.db2.gz CPCGLTAKSKPSTC-RQJHMYQMSA-N 0 0 146.186 0.173 10 0 ACAERN O=c1[nH]c2ccc(NCO)cc2o1 259008242 573917576 /nfs/dbraw/zinc/91/75/76/573917576.db2.gz ZUAGCQYAKQPTJS-UHFFFAOYSA-N 0 0 180.163 0.483 10 0 ACAERN CCOC(=O)/C=C1\CC[C@H](O)CN1 215881818 573917663 /nfs/dbraw/zinc/91/76/63/573917663.db2.gz JIQKCIWSEIUGPQ-IVGLGHLBSA-N 0 0 185.223 0.178 10 0 ACAERN COC(=O)[C@H]1C[C@@H](C2CCC2)N1 258455132 573917700 /nfs/dbraw/zinc/91/77/00/573917700.db2.gz GNENQRKYEDBEGZ-JGVFFNPUSA-N 0 0 169.224 0.690 10 0 ACAERN CNC(=O)[C@H](C)NCc1cc(C)on1 44724842 573917707 /nfs/dbraw/zinc/91/77/07/573917707.db2.gz VTTQGPULAWCRJI-ZETCQYMHSA-N 0 0 197.238 0.207 10 0 ACAERN CC[C@@H](F)[C@@H](N)C(=O)OC 258455172 573917714 /nfs/dbraw/zinc/91/77/14/573917714.db2.gz GNWGRQDCYUORAB-RFZPGFLSSA-N 0 0 149.165 0.235 10 0 ACAERN CC(C)n1cccc1C(=O)C(N)=O 238184684 573917715 /nfs/dbraw/zinc/91/77/15/573917715.db2.gz DPPVWGIYVFNUPN-UHFFFAOYSA-N 0 0 180.207 0.737 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1[NH2+]Cc1cccnc1 259236046 573917734 /nfs/dbraw/zinc/91/77/34/573917734.db2.gz LGVXRUWXBWRHMF-IUCAKERBSA-N 0 0 192.218 0.644 10 0 ACAERN COC(=O)CN(C)Cc1ccc[nH]1 259006399 573917754 /nfs/dbraw/zinc/91/77/54/573917754.db2.gz ZOXWFFCVZXZYJZ-UHFFFAOYSA-N 0 0 182.223 0.620 10 0 ACAERN CN(C[C@H]([NH3+])CC(=O)[O-])C1CCC1 259006274 573917762 /nfs/dbraw/zinc/91/77/62/573917762.db2.gz WYLRBWRGSMIDGZ-SSDOTTSWSA-N 0 0 186.255 0.273 10 0 ACAERN Cc1cc(C[NH2+]C[C@@H](C)C(=O)[O-])no1 44724756 573917772 /nfs/dbraw/zinc/91/77/72/573917772.db2.gz NLDZOKGDFRBWRO-ZCFIWIBFSA-N 0 0 198.222 0.793 10 0 ACAERN COC(=O)[C@]1(N)CCC[N@@H+](C2CC2)C1 215482994 573917773 /nfs/dbraw/zinc/91/77/73/573917773.db2.gz ADUNGBNQAVPJOH-JTQLQIEISA-N 0 0 198.266 0.115 10 0 ACAERN Cc1n[nH]c(C(=O)NC2CCC2)n1 87448843 573917777 /nfs/dbraw/zinc/91/77/77/573917777.db2.gz IWEWUZKVSCYPNW-UHFFFAOYSA-N 0 0 180.211 0.395 10 0 ACAERN CC[C@H]1CC(=O)N(CC(C)=O)O1 257899278 573917805 /nfs/dbraw/zinc/91/78/05/573917805.db2.gz OOLFHAFHIVKPDV-ZETCQYMHSA-N 0 0 171.196 0.518 10 0 ACAERN [NH3+][C@@H]1CCSC[C@@H]1CCC(=O)[O-] 257899365 573917823 /nfs/dbraw/zinc/91/78/23/573917823.db2.gz YLKPUIVEMIJWEE-NKWVEPMBSA-N 0 0 189.280 0.932 10 0 ACAERN CCC[C@@H](O)C(=O)Cc1cnn(C)n1 308462742 573917845 /nfs/dbraw/zinc/91/78/45/573917845.db2.gz DWFOFQSYDYUSCN-MRVPVSSYSA-N 0 0 197.238 0.088 10 0 ACAERN C[C@H]1C[C@H]2CC[C@H](O)C(O)=C2C(=O)O1 103087851 573918251 /nfs/dbraw/zinc/91/82/51/573918251.db2.gz CYXDVBHWKYFDMV-XVMARJQXSA-N 0 0 198.218 0.905 10 0 ACAERN CNC(=O)C[NH2+][C@H](C)CSC 127562190 573917890 /nfs/dbraw/zinc/91/78/90/573917890.db2.gz VIYROOPFRGSMTQ-ZCFIWIBFSA-N 0 0 176.285 0.074 10 0 ACAERN Cc1cc(CCNCNN)ccc1F 259007704 573917902 /nfs/dbraw/zinc/91/79/02/573917902.db2.gz FYRTWQBBOSDQSG-UHFFFAOYSA-N 0 0 197.257 0.687 10 0 ACAERN CC(C)(C)c1n[nH]c(C(N)=O)n1 87445617 573917958 /nfs/dbraw/zinc/91/79/58/573917958.db2.gz ATMWFPKEJOMFOA-UHFFFAOYSA-N 0 0 168.200 0.201 10 0 ACAERN Nc1ncc(Cc2ccco2)c(=O)[nH]1 257899114 573917965 /nfs/dbraw/zinc/91/79/65/573917965.db2.gz AGENTBRFDLVGMA-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN C[C@@H](C(=O)[O-])c1ccc(C[NH3+])o1 145052957 573917987 /nfs/dbraw/zinc/91/79/87/573917987.db2.gz YTMVRRZFFKZJAS-RXMQYKEDSA-N 0 0 169.180 0.926 10 0 ACAERN O=C1NC[C@H]2CCCC[C@H]2N1CCO 257899761 573917998 /nfs/dbraw/zinc/91/79/98/573917998.db2.gz VQAMPIGKWXLANW-RKDXNWHRSA-N 0 0 198.266 0.563 10 0 ACAERN COC(=O)C[C@H]1CC(=O)N[C@H]1C(C)C 215488389 573918007 /nfs/dbraw/zinc/91/80/07/573918007.db2.gz WVMAVNIXSMEKHS-XCBNKYQSSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](C2CCC2)N1 258455141 573918082 /nfs/dbraw/zinc/91/80/82/573918082.db2.gz GNENQRKYEDBEGZ-YUMQZZPRSA-N 0 0 169.224 0.690 10 0 ACAERN Cc1ccc([C@@H](CO)CN(C)N)cc1 257899380 573918083 /nfs/dbraw/zinc/91/80/83/573918083.db2.gz YMANBIZDIFOFMB-LLVKDONJSA-N 0 0 194.278 0.876 10 0 ACAERN CS(=O)(=O)CCCn1cccc1 44566955 573918096 /nfs/dbraw/zinc/91/80/96/573918096.db2.gz OUIIYCVSMPXISE-UHFFFAOYSA-N 0 0 187.264 0.923 10 0 ACAERN O=C1NC[C@H]2CCCC[C@@H]2N1CCO 257899754 573918112 /nfs/dbraw/zinc/91/81/12/573918112.db2.gz VQAMPIGKWXLANW-BDAKNGLRSA-N 0 0 198.266 0.563 10 0 ACAERN O=C([O-])CC[NH2+][C@H]1CCN(C2CC2)C1 44722768 573918157 /nfs/dbraw/zinc/91/81/57/573918157.db2.gz QDEGPPWRUQKNCG-QMMMGPOBSA-N 0 0 198.266 0.287 10 0 ACAERN Cc1nc(C(=O)N2CCCCC2)n[nH]1 87445761 573918189 /nfs/dbraw/zinc/91/81/89/573918189.db2.gz ARACRZPPFQJBPX-UHFFFAOYSA-N 0 0 194.238 0.739 10 0 ACAERN Cc1cccc2c1C(N)=NS2(=O)=O 80906158 573918163 /nfs/dbraw/zinc/91/81/63/573918163.db2.gz GYIZLMDUQRZVMZ-UHFFFAOYSA-N 0 0 196.231 0.403 10 0 ACAERN O[C@H]1CCCc2nc(C3CC3)nn21 258180376 573918167 /nfs/dbraw/zinc/91/81/67/573918167.db2.gz FDNVINHDFKUEIR-QMMMGPOBSA-N 0 0 179.223 0.983 10 0 ACAERN Cc1cc(CNC[C@H](C)C(N)=O)no1 44724732 573918169 /nfs/dbraw/zinc/91/81/69/573918169.db2.gz CPEXRVUIMASUST-LURJTMIESA-N 0 0 197.238 0.194 10 0 ACAERN COC(=O)[C@H](N)C1=CCCCO1 215485873 573918173 /nfs/dbraw/zinc/91/81/73/573918173.db2.gz GLJVCTHGAVEKKL-SSDOTTSWSA-N 0 0 171.196 0.181 10 0 ACAERN CC(C)[NH2+]CCCc1n[nH]c(=O)[n-]1 42040222 573920079 /nfs/dbraw/zinc/92/00/79/573920079.db2.gz NBKSKBKENYOLLM-UHFFFAOYSA-N 0 0 184.243 0.029 10 0 ACAERN CCCNCC(=O)OCC1CC1 44626755 573919946 /nfs/dbraw/zinc/91/99/46/573919946.db2.gz UGSRHDGJSLKQQU-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN O=C([O-])[C@@]12CCC[NH2+][C@@H]1CSC2 257899355 573920080 /nfs/dbraw/zinc/92/00/80/573920080.db2.gz ORCPAZXNRKTZJX-HTRCEHHLSA-N 0 0 187.264 0.556 10 0 ACAERN CC(=O)N[C@@H](C)[C@H]1CCC(=O)O1 197136671 573919195 /nfs/dbraw/zinc/91/91/95/573919195.db2.gz QEILXUAKQVKTAP-CAHLUQPWSA-N 0 0 171.196 0.217 10 0 ACAERN C[NH2+][C@H](C)[C@@H](C)CC(=O)[O-] 259582426 573919199 /nfs/dbraw/zinc/91/91/99/573919199.db2.gz XHSLQKBFYAVTDA-NTSWFWBYSA-N 0 0 145.202 0.705 10 0 ACAERN CC(C)(O)[C@@H]1CC[C@@H](O)[C@@](C)(O)C1 238185653 573919205 /nfs/dbraw/zinc/91/92/05/573919205.db2.gz HABHZWVCONATQB-MRTMQBJTSA-N 0 0 188.267 0.669 10 0 ACAERN CCc1n[nH]c(C(=O)N[C@@H]2C[C@@H]2C)n1 87448866 573919206 /nfs/dbraw/zinc/91/92/06/573919206.db2.gz SSOJFBKUHBIGGQ-NTSWFWBYSA-N 0 0 194.238 0.505 10 0 ACAERN CC(C)(O)[C@@H]1CC[C@H](O)[C@@](C)(O)C1 238185984 573919224 /nfs/dbraw/zinc/91/92/24/573919224.db2.gz HABHZWVCONATQB-WEDXCCLWSA-N 0 0 188.267 0.669 10 0 ACAERN Cc1nc(C(=O)N2CCCC2)n[nH]1 87445750 573919246 /nfs/dbraw/zinc/91/92/46/573919246.db2.gz XPJRASFXSMCKNF-UHFFFAOYSA-N 0 0 180.211 0.349 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@H](C)C(C)C)n1 87446857 573919269 /nfs/dbraw/zinc/91/92/69/573919269.db2.gz HSMWLATWRZFBIK-ZCFIWIBFSA-N 0 0 196.254 0.887 10 0 ACAERN CC[C@H](F)[C@H](N)C(=O)OC 258455178 573919300 /nfs/dbraw/zinc/91/93/00/573919300.db2.gz GNWGRQDCYUORAB-WHFBIAKZSA-N 0 0 149.165 0.235 10 0 ACAERN CCc1nc(C(=O)N2CCCC2)n[nH]1 87445755 573919309 /nfs/dbraw/zinc/91/93/09/573919309.db2.gz ADDLJCLAJHPRSM-UHFFFAOYSA-N 0 0 194.238 0.603 10 0 ACAERN O=CO[C@@H]1CCCCC1=O 80830477 573919338 /nfs/dbraw/zinc/91/93/38/573919338.db2.gz QOTQHUQNLWYDFW-SSDOTTSWSA-N 0 0 142.154 0.671 10 0 ACAERN [NH3+][C@H]1CCSC[C@@H]1CCC(=O)[O-] 257899363 573919357 /nfs/dbraw/zinc/91/93/57/573919357.db2.gz YLKPUIVEMIJWEE-BQBZGAKWSA-N 0 0 189.280 0.932 10 0 ACAERN C[N@@H+]1CC[C@H](c2noc(C(=O)[O-])n2)C1 258181755 573919382 /nfs/dbraw/zinc/91/93/82/573919382.db2.gz YBFJHZFGAYNTIJ-YFKPBYRVSA-N 0 0 197.194 0.187 10 0 ACAERN CCCNCC(=O)OCCOC 44626999 573919446 /nfs/dbraw/zinc/91/94/46/573919446.db2.gz IUOWVEOGODBRKY-UHFFFAOYSA-N 0 0 175.228 0.176 10 0 ACAERN CC[C@@H](CCO)OC 80915195 573919471 /nfs/dbraw/zinc/91/94/71/573919471.db2.gz GAMDXQSXPWOUOG-LURJTMIESA-N 0 0 118.176 0.794 10 0 ACAERN CCNC(=O)c1nc(CC)n[nH]1 87445652 573919482 /nfs/dbraw/zinc/91/94/82/573919482.db2.gz BAVDGNTYSJRBCT-UHFFFAOYSA-N 0 0 168.200 0.117 10 0 ACAERN NC(=O)CCC[C@@H]1CCCO1 80902134 573919488 /nfs/dbraw/zinc/91/94/88/573919488.db2.gz HFDVQUHUZIVDRY-SSDOTTSWSA-N 0 0 157.213 0.821 10 0 ACAERN CCCCNC(=O)c1nc(CC)n[nH]1 87446798 573919507 /nfs/dbraw/zinc/91/95/07/573919507.db2.gz ZEXOWOOIACQHHB-UHFFFAOYSA-N 0 0 196.254 0.897 10 0 ACAERN CC(C)[C@@H]1CNc2nonc2CN1 238185898 573919525 /nfs/dbraw/zinc/91/95/25/573919525.db2.gz KERKVAHMMPTWOH-LURJTMIESA-N 0 0 182.227 0.609 10 0 ACAERN O=c1[nH]c2cc3[nH]c(=O)oc3cc2[nH]1 145070825 573919560 /nfs/dbraw/zinc/91/95/60/573919560.db2.gz GLTFKGAZJRVKBQ-UHFFFAOYSA-N 0 0 191.146 0.703 10 0 ACAERN CCCN1CCCC(=O)N1CCO 257899274 573919616 /nfs/dbraw/zinc/91/96/16/573919616.db2.gz OOIQYVYNYWCKSU-UHFFFAOYSA-N 0 0 186.255 0.228 10 0 ACAERN CC(C)N1C(=O)CCC[C@H]1CO 238186296 573919631 /nfs/dbraw/zinc/91/96/31/573919631.db2.gz HHZRSQUJXVIXRL-QMMMGPOBSA-N 0 0 171.240 0.768 10 0 ACAERN CC[C@@H](NC)C(=O)OCCCOC 44626767 573920184 /nfs/dbraw/zinc/92/01/84/573920184.db2.gz PGMLNUQIYRSQSE-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN CC[C@H](NC)C(=O)OCCCOC 44626765 573919690 /nfs/dbraw/zinc/91/96/90/573919690.db2.gz PGMLNUQIYRSQSE-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN CC[C@]1(C(=O)OC)NCCS1 145079077 573919706 /nfs/dbraw/zinc/91/97/06/573919706.db2.gz GTUDXRQDUASHFT-ZETCQYMHSA-N 0 0 175.253 0.602 10 0 ACAERN CCCN1CCC(=O)N[C@@H](C)C1=O 84864910 573920192 /nfs/dbraw/zinc/92/01/92/573920192.db2.gz VTUYNZYUEMEDGB-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN CCN(C)C(=O)c1n[nH]c(C)n1 87447048 573919750 /nfs/dbraw/zinc/91/97/50/573919750.db2.gz YSOJMVSGOJFOKU-UHFFFAOYSA-N 0 0 168.200 0.205 10 0 ACAERN CC1[C@@H](O)CC([C@H](C)CO)C[C@@H]1O 238186677 573919762 /nfs/dbraw/zinc/91/97/62/573919762.db2.gz YQMFCEOJULZRSY-QQNQPQLZSA-N 0 0 188.267 0.383 10 0 ACAERN O=S1(=O)C=CN=C1Br 257898849 573919772 /nfs/dbraw/zinc/91/97/72/573919772.db2.gz ACFCUYCVLHYTEC-UHFFFAOYSA-N 0 0 196.025 0.637 10 0 ACAERN CCCC(O)(C(C)=O)C(C)=O 238186774 573919812 /nfs/dbraw/zinc/91/98/12/573919812.db2.gz DGTOXDJQZREZQH-UHFFFAOYSA-N 0 0 158.197 0.696 10 0 ACAERN Nc1cccn2cc(CCCO)nc12 257899503 573919816 /nfs/dbraw/zinc/91/98/16/573919816.db2.gz FQKQKLHNMCTQHT-UHFFFAOYSA-N 0 0 191.234 0.841 10 0 ACAERN Cc1cccc2nnc(CCCO)n12 257898249 573919826 /nfs/dbraw/zinc/91/98/26/573919826.db2.gz YKEXUVPCDAWWSL-UHFFFAOYSA-N 0 0 191.234 0.963 10 0 ACAERN COC(=O)[C@@](C)(NC=O)[C@@H]1C=CCC1 238385099 573919830 /nfs/dbraw/zinc/91/98/30/573919830.db2.gz LDDCMUMNGVAPFZ-SCZZXKLOSA-N 0 0 197.234 0.630 10 0 ACAERN CCCOC(=O)NCc1c[nH]nc1N 308463106 573919843 /nfs/dbraw/zinc/91/98/43/573919843.db2.gz GYAGLISMDLULFJ-UHFFFAOYSA-N 0 0 198.226 0.628 10 0 ACAERN CC(=O)CCN1OC2(CC2)CC1=O 257899397 573919848 /nfs/dbraw/zinc/91/98/48/573919848.db2.gz OSGCAHVEUYKMEO-UHFFFAOYSA-N 0 0 183.207 0.662 10 0 ACAERN Cc1nc(C(=O)Nc2cc[nH]n2)n[nH]1 87448526 573920201 /nfs/dbraw/zinc/92/02/01/573920201.db2.gz AQZBXKBLQNENCY-UHFFFAOYSA-N 0 0 192.182 0.089 10 0 ACAERN COCCc1cn2c(n1)CCC[C@H]2O 258521613 573919909 /nfs/dbraw/zinc/91/99/09/573919909.db2.gz RXMGWJGQJAOFRB-SNVBAGLBSA-N 0 0 196.250 0.899 10 0 ACAERN Cc1nc(C(=O)N2CC[C@@H](C)C2)n[nH]1 87447513 573919917 /nfs/dbraw/zinc/91/99/17/573919917.db2.gz GJZAKMBJEQLFDP-ZCFIWIBFSA-N 0 0 194.238 0.595 10 0 ACAERN NCc1nc(N)[nH]c2cc(=O)ccc1-2 257899354 573919956 /nfs/dbraw/zinc/91/99/56/573919956.db2.gz YLEURISIIBEAOX-UHFFFAOYSA-N 0 0 190.206 0.376 10 0 ACAERN COC[C@@H](O)[C@@H]1CC12CCOCC2 690073061 573919996 /nfs/dbraw/zinc/91/99/96/573919996.db2.gz MRHRSPSNRFXSAH-DTWKUNHWSA-N 0 0 186.251 0.810 10 0 ACAERN Cn1nnc(N2CCCCC2)n1 103098332 573920024 /nfs/dbraw/zinc/92/00/24/573920024.db2.gz XXWFZHLRFCIWSW-UHFFFAOYSA-N 0 0 167.216 0.200 10 0 ACAERN CC(C)SC[C@@](C)(O)C(N)=O 238185709 573920032 /nfs/dbraw/zinc/92/00/32/573920032.db2.gz RBWLKIVZAFXSEQ-SSDOTTSWSA-N 0 0 177.269 0.364 10 0 ACAERN CONCC(=O)N1CCC(C)CC1 308463205 573920033 /nfs/dbraw/zinc/92/00/33/573920033.db2.gz IDERJAVOJHUSBE-UHFFFAOYSA-N 0 0 186.255 0.396 10 0 ACAERN CCCOCC(=O)[C@@H](C)C(=O)OC 44654729 573920121 /nfs/dbraw/zinc/92/01/21/573920121.db2.gz BKAYABQPSPYPAP-SSDOTTSWSA-N 0 0 188.223 0.791 10 0 ACAERN C=CC(=O)NC[C@@H]1CCCC[C@H]1O 84869829 573920156 /nfs/dbraw/zinc/92/01/56/573920156.db2.gz PGBPRXWFZLSJGD-DTWKUNHWSA-N 0 0 183.251 0.840 10 0 ACAERN O=C([O-])[C@]12CCC[NH2+][C@@H]1CSC2 257899358 573920172 /nfs/dbraw/zinc/92/01/72/573920172.db2.gz ORCPAZXNRKTZJX-SVRRBLITSA-N 0 0 187.264 0.556 10 0 ACAERN CC(C)c1n[nH]c(C(N)=O)n1 87445615 573920178 /nfs/dbraw/zinc/92/01/78/573920178.db2.gz UMTLAQSQFRZCIY-UHFFFAOYSA-N 0 0 154.173 0.027 10 0 ACAERN C[NH2+][C@@H](C)[C@@H](C)CC(=O)[O-] 259582433 573921950 /nfs/dbraw/zinc/92/19/50/573921950.db2.gz XHSLQKBFYAVTDA-WDSKDSINSA-N 0 0 145.202 0.705 10 0 ACAERN C[C@H](CNOCC(N)=O)CC(F)F 688727609 573921967 /nfs/dbraw/zinc/92/19/67/573921967.db2.gz ONAUQLYHZJKIFX-YFKPBYRVSA-N 0 0 196.197 0.284 10 0 ACAERN CCCS(=O)(=O)NOCC 84882794 573921172 /nfs/dbraw/zinc/92/11/72/573921172.db2.gz XTXMCNMTJUNJBS-UHFFFAOYSA-N 0 0 167.230 0.267 10 0 ACAERN CCCCOC(=S)[C@@H](O)CO 145078808 573921182 /nfs/dbraw/zinc/92/11/82/573921182.db2.gz IZJAMICCSOHGCM-LURJTMIESA-N 0 0 178.253 0.484 10 0 ACAERN CCC[C@@H]1C(=O)NC(C)(C)C(=O)N1C 84864598 573921193 /nfs/dbraw/zinc/92/11/93/573921193.db2.gz IWYYMKRIPOBXKA-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN COCCCCN1CCC(=O)C1=O 44659107 573921197 /nfs/dbraw/zinc/92/11/97/573921197.db2.gz HQZUMSVJYGICKH-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN COCCc1nnc2n1CCCC2 258458251 573921278 /nfs/dbraw/zinc/92/12/78/573921278.db2.gz XFGYOELPDJWFIZ-UHFFFAOYSA-N 0 0 181.239 0.803 10 0 ACAERN COC(=O)[C@@H](N)C[C@@H]1CCSC1 215472810 573921292 /nfs/dbraw/zinc/92/12/92/573921292.db2.gz WCPUNNBRKFARBG-BQBZGAKWSA-N 0 0 189.280 0.630 10 0 ACAERN C[C@H](O)n1nc2ccccc2n1 145077011 573921319 /nfs/dbraw/zinc/92/13/19/573921319.db2.gz AAYAMFNRXBLVKX-LURJTMIESA-N 0 0 163.180 0.942 10 0 ACAERN C[C@H]1NCCN([C@@H]2CCCCO2)C1=O 258181496 573921343 /nfs/dbraw/zinc/92/13/43/573921343.db2.gz OVVOZCGVKMXMAU-BDAKNGLRSA-N 0 0 198.266 0.333 10 0 ACAERN O=C([O-])CCc1cnn(C2C[NH2+]C2)c1 257900408 573921378 /nfs/dbraw/zinc/92/13/78/573921378.db2.gz YREDWFMLRUYLDA-UHFFFAOYSA-N 0 0 195.222 0.045 10 0 ACAERN Cc1n[nH]c(C(=O)NCC2CC2)n1 87446759 573921416 /nfs/dbraw/zinc/92/14/16/573921416.db2.gz PHKZEBXXXZNWPX-UHFFFAOYSA-N 0 0 180.211 0.253 10 0 ACAERN Cc1c(C[C@@H](O)C(C)(C)O)cnn1C 689898152 573921430 /nfs/dbraw/zinc/92/14/30/573921430.db2.gz YOWQBNXBBAFBHQ-SECBINFHSA-N 0 0 198.266 0.403 10 0 ACAERN O=C1C[C@]2(CCCS2)CN1 258459089 573921493 /nfs/dbraw/zinc/92/14/93/573921493.db2.gz GXHVPFDGKIGVIG-SSDOTTSWSA-N 0 0 157.238 0.772 10 0 ACAERN COc1cccc(NC(N)=O)n1 150244169 573921523 /nfs/dbraw/zinc/92/15/23/573921523.db2.gz DWUAOCLTNALRKI-UHFFFAOYSA-N 0 0 167.168 0.581 10 0 ACAERN Cc1cnn(CCNC(N)=S)c1 235805098 573921538 /nfs/dbraw/zinc/92/15/38/573921538.db2.gz RKZXECVDFBPLSA-UHFFFAOYSA-N 0 0 184.268 0.025 10 0 ACAERN CC(C)SC[C@](C)(O)C(N)=O 238186136 573921551 /nfs/dbraw/zinc/92/15/51/573921551.db2.gz RBWLKIVZAFXSEQ-ZETCQYMHSA-N 0 0 177.269 0.364 10 0 ACAERN COc1nc(C(C)=O)nc2c1COC2 257900235 573921557 /nfs/dbraw/zinc/92/15/57/573921557.db2.gz YPAFEDBBRPCWRT-UHFFFAOYSA-N 0 0 194.190 0.718 10 0 ACAERN C[C@H]1CO[C@H](C)CN1C=O 84889066 573921558 /nfs/dbraw/zinc/92/15/58/573921558.db2.gz JTBDKMNRNFNZOI-NKWVEPMBSA-N 0 0 143.186 0.252 10 0 ACAERN Cc1cccc([C@@](C)(O)CNN)c1 257900562 573921592 /nfs/dbraw/zinc/92/15/92/573921592.db2.gz OWLCKJGNCLAGML-JTQLQIEISA-N 0 0 180.251 0.666 10 0 ACAERN CC(C)c1nc(C(=O)N(C)C)n[nH]1 87445724 573921621 /nfs/dbraw/zinc/92/16/21/573921621.db2.gz VNJJJFTZALQEBH-UHFFFAOYSA-N 0 0 182.227 0.630 10 0 ACAERN C[NH2+][C@H](C)[C@H](C)CC(=O)[O-] 259582427 573921647 /nfs/dbraw/zinc/92/16/47/573921647.db2.gz XHSLQKBFYAVTDA-PHDIDXHHSA-N 0 0 145.202 0.705 10 0 ACAERN CCC[C@H]1NC(=O)[C@@H](C)N(CC)C1=O 84864573 573921650 /nfs/dbraw/zinc/92/16/50/573921650.db2.gz TXVBFKMCWBYKEY-HTQZYQBOSA-N 0 0 198.266 0.522 10 0 ACAERN CCCc1n[nH]c(C(=O)NC)n1 87445639 573921657 /nfs/dbraw/zinc/92/16/57/573921657.db2.gz JGNZJBGRFNKLDB-UHFFFAOYSA-N 0 0 168.200 0.117 10 0 ACAERN O=CN1CCO[C@@H]2CCCC[C@@H]21 84889028 573921693 /nfs/dbraw/zinc/92/16/93/573921693.db2.gz NYKNQCACFHBJMV-DTWKUNHWSA-N 0 0 169.224 0.786 10 0 ACAERN CC(C)[NH2+]Cc1n[nH]nc1C(=O)[O-] 257900868 573921702 /nfs/dbraw/zinc/92/17/02/573921702.db2.gz KQNZVVHLXHKCFF-UHFFFAOYSA-N 0 0 184.199 0.001 10 0 ACAERN C[C@@H]1CCC[C@H]1NC=O 84889082 573921707 /nfs/dbraw/zinc/92/17/07/573921707.db2.gz MHKJLCTZSAXYPZ-RNFRBKRXSA-N 0 0 127.187 0.921 10 0 ACAERN CCNCC(=O)OC[C@@H]1CCOC1 44627183 573921730 /nfs/dbraw/zinc/92/17/30/573921730.db2.gz JXLOYVYJSFINRB-MRVPVSSYSA-N 0 0 187.239 0.176 10 0 ACAERN CCC[C@H]1C(=O)NC(C)(C)C(=O)N1C 84864600 573922006 /nfs/dbraw/zinc/92/20/06/573922006.db2.gz IWYYMKRIPOBXKA-ZETCQYMHSA-N 0 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CC(C)C[NH2+]C[C@@H](O)CCC(=O)[O-] 259013555 573929678 /nfs/dbraw/zinc/92/96/78/573929678.db2.gz RNFGWJYUKKGYJL-QMMMGPOBSA-N 0 0 189.255 0.458 10 0 ACAERN CC(C)(CCO)N(C(N)=O)C1CC1 215006123 573929684 /nfs/dbraw/zinc/92/96/84/573929684.db2.gz UVIVOGDKOXRUED-UHFFFAOYSA-N 0 0 186.255 0.691 10 0 ACAERN CC(=O)c1cnnn1CCOC(C)C 308464449 573929694 /nfs/dbraw/zinc/92/96/94/573929694.db2.gz GSUZHNPJHDNOHQ-UHFFFAOYSA-N 0 0 197.238 0.906 10 0 ACAERN CNc1ncc(S(C)(=O)=O)s1 259241866 573929711 /nfs/dbraw/zinc/92/97/11/573929711.db2.gz ODFJJLKXMAHLKB-UHFFFAOYSA-N 0 0 192.265 0.588 10 0 ACAERN CC(=O)CCc1nnc2cnccn12 103440602 573929768 /nfs/dbraw/zinc/92/97/68/573929768.db2.gz GPQFLNYHLUDQKY-UHFFFAOYSA-N 0 0 190.206 0.646 10 0 ACAERN NC(=S)CCCCNC=O 84889111 573929796 /nfs/dbraw/zinc/92/97/96/573929796.db2.gz FLUNHDXEGFTBLE-UHFFFAOYSA-N 0 0 160.242 0.189 10 0 ACAERN O=C(NC1CC1)c1cc(O)ccc1O 224749578 573929815 /nfs/dbraw/zinc/92/98/15/573929815.db2.gz WQHSNPZKQJLQBG-UHFFFAOYSA-N 0 0 193.202 0.990 10 0 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PGSHVZCTCPABBN-UHFFFAOYSA-N 0 0 139.158 0.831 10 0 ACAERN O=C([O-])[C@@H]1COC2(CCCC2)C[NH2+]1 87505895 573930803 /nfs/dbraw/zinc/93/08/03/573930803.db2.gz BQXZKTJAHLOMAR-ZETCQYMHSA-N 0 0 185.223 0.372 10 0 ACAERN CONC(=O)c1cccc(O)c1 81118889 573931784 /nfs/dbraw/zinc/93/17/84/573931784.db2.gz CIHJQETYKQIORX-UHFFFAOYSA-N 0 0 167.164 0.683 10 0 ACAERN CC1(C)CCCC(=O)[C@H]1[C@@H](O)CO 238199896 573930828 /nfs/dbraw/zinc/93/08/28/573930828.db2.gz LURSAKRAODJJGB-IUCAKERBSA-N 0 0 186.251 0.735 10 0 ACAERN COC[C@]1(C2CC2)CC(=O)NC1=O 87495749 573930847 /nfs/dbraw/zinc/93/08/47/573930847.db2.gz JICJNLSVKYTWOD-VIFPVBQESA-N 0 0 183.207 0.076 10 0 ACAERN C[C@H]1OC2(CCCC2)C[NH2+][C@H]1C(=O)[O-] 87506382 573930856 /nfs/dbraw/zinc/93/08/56/573930856.db2.gz PDSYBULZVWKZRG-HTQZYQBOSA-N 0 0 199.250 0.761 10 0 ACAERN COC[C@@]1(C2CC2)COC(=O)N1 87500520 573930863 /nfs/dbraw/zinc/93/08/63/573930863.db2.gz BEIBCKGFINIUHH-QMMMGPOBSA-N 0 0 171.196 0.521 10 0 ACAERN CCOC(OCC)[C@H](NN)C1CC1 127640878 573930867 /nfs/dbraw/zinc/93/08/67/573930867.db2.gz PUMSWMWPVQMHOO-MRVPVSSYSA-N 0 0 188.271 0.627 10 0 ACAERN CC(C)O[C@@H](C)C(=O)C=O 238199761 573930869 /nfs/dbraw/zinc/93/08/69/573930869.db2.gz FWTKFHJLEUETTM-LURJTMIESA-N 0 0 144.170 0.568 10 0 ACAERN CCSC1=NC=C(N)S1(=O)=O 257908066 573930871 /nfs/dbraw/zinc/93/08/71/573930871.db2.gz PIKUWLKMQDDZAE-UHFFFAOYSA-N 0 0 192.265 0.282 10 0 ACAERN CC(C)[C@@]1(C(N)=O)CCC(=O)O1 238199669 573930887 /nfs/dbraw/zinc/93/08/87/573930887.db2.gz XMJRFBUVZBPIHS-MRVPVSSYSA-N 0 0 171.196 0.204 10 0 ACAERN CCO[C@@H]1C[C@@H]1C(=O)COC 690076582 573931787 /nfs/dbraw/zinc/93/17/87/573931787.db2.gz OQNURMUUEMBLIA-HTRCEHHLSA-N 0 0 158.197 0.627 10 0 ACAERN Cn1ncc(C(=O)CCOC2CC2)n1 716860424 573930945 /nfs/dbraw/zinc/93/09/45/573930945.db2.gz OPMDEADOPOWVIN-UHFFFAOYSA-N 0 0 195.222 0.567 10 0 ACAERN COC[C@@]1(C(C)C)CNC(=O)O1 87500537 573930951 /nfs/dbraw/zinc/93/09/51/573930951.db2.gz MOQZXMAXXIVORL-MRVPVSSYSA-N 0 0 173.212 0.767 10 0 ACAERN Nc1cccc2c1OC[C@@H](O)C2 258460458 573931049 /nfs/dbraw/zinc/93/10/49/573931049.db2.gz HBZZDWKWWHSMSY-ZETCQYMHSA-N 0 0 165.192 0.565 10 0 ACAERN COC[C@@]1(C(C)C)CNC(=O)C1 87501541 573931075 /nfs/dbraw/zinc/93/10/75/573931075.db2.gz LVLJOGZDKXYJAA-VIFPVBQESA-N 0 0 171.240 0.795 10 0 ACAERN CC1=N[C@H](C)[C@@](C(N)=O)(C(C)C)O1 238199732 573931087 /nfs/dbraw/zinc/93/10/87/573931087.db2.gz LFKWUHJFBXNTRL-HZGVNTEJSA-N 0 0 184.239 0.704 10 0 ACAERN CNc1cncc(NC[C@@H](C)OC)n1 224745377 573931121 /nfs/dbraw/zinc/93/11/21/573931121.db2.gz YVRNAOXLIWBXAL-SSDOTTSWSA-N 0 0 196.254 0.965 10 0 ACAERN Cc1ncc(C(=O)NC#N)s1 235815211 573931124 /nfs/dbraw/zinc/93/11/24/573931124.db2.gz XJKMPCXUBXMWTB-UHFFFAOYSA-N 0 0 167.193 0.662 10 0 ACAERN O=c1cc(CC[C@@H]2CC[NH2+]C2)o[n-]1 107283037 573931131 /nfs/dbraw/zinc/93/11/31/573931131.db2.gz SFJSBILZACQKJV-SSDOTTSWSA-N 0 0 182.223 0.510 10 0 ACAERN CC(C)O[C@@H](C)N1CCNC1=O 238199912 573931147 /nfs/dbraw/zinc/93/11/47/573931147.db2.gz ROEFKCMKKVTXEL-ZETCQYMHSA-N 0 0 172.228 0.783 10 0 ACAERN CO[C@H](C)CNc1cncc(=NN)[nH]1 224751477 573931160 /nfs/dbraw/zinc/93/11/60/573931160.db2.gz RNHCUNWQJTULJK-ZCFIWIBFSA-N 0 0 197.242 0.209 10 0 ACAERN COCC(=O)CN1CC[C@H](F)C1 689898835 573931248 /nfs/dbraw/zinc/93/12/48/573931248.db2.gz PVBARCRUHZNQBP-ZETCQYMHSA-N 0 0 175.203 0.246 10 0 ACAERN C[C@H]1CCO[C@H]1c1nc(N)n[nH]1 123106337 573931295 /nfs/dbraw/zinc/93/12/95/573931295.db2.gz IUAWWEVHIBEYQI-CRCLSJGQSA-N 0 0 168.200 0.484 10 0 ACAERN COC[C@]1(C2CC2)CC(=O)N[C@@H]1C 87501565 573931297 /nfs/dbraw/zinc/93/12/97/573931297.db2.gz JEVPHRZSBAIUGY-GMSGAONNSA-N 0 0 183.251 0.938 10 0 ACAERN COCC[C@H](C)[C@H]1COC[C@H]1O 687967783 573931311 /nfs/dbraw/zinc/93/13/11/573931311.db2.gz VGWGMWLGKGRETO-DJLDLDEBSA-N 0 0 174.240 0.666 10 0 ACAERN CC1=C(C)[C@@H](N)S(=O)(=O)C1 238200039 573931345 /nfs/dbraw/zinc/93/13/45/573931345.db2.gz FXTWYUWRIFZDNP-LURJTMIESA-N 0 0 161.226 0.036 10 0 ACAERN CCN(CC)C(=O)c1cnc(N)nc1 308470886 573931372 /nfs/dbraw/zinc/93/13/72/573931372.db2.gz BQFJPQDDLGYBGS-UHFFFAOYSA-N 0 0 194.238 0.541 10 0 ACAERN C[C@@H](C[C@@H](O)C(C)(C)O)C(C)(C)O 238392774 573931816 /nfs/dbraw/zinc/93/18/16/573931816.db2.gz FVMCNMKNHLEXPY-JGVFFNPUSA-N 0 0 190.283 0.915 10 0 ACAERN CCC[C@@H](CC)N1CNCC1=O 123093914 573931389 /nfs/dbraw/zinc/93/13/89/573931389.db2.gz VLDGXDFVSITCKT-MRVPVSSYSA-N 0 0 170.256 0.954 10 0 ACAERN CC[C@@H]1C[NH2+][C@@H](C(=O)[O-])[C@H](C)O1 87506140 573931395 /nfs/dbraw/zinc/93/13/95/573931395.db2.gz JTEMUIUGNDVLLJ-RRKCRQDMSA-N 0 0 173.212 0.227 10 0 ACAERN CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C[NH3+] 238200359 573931396 /nfs/dbraw/zinc/93/13/96/573931396.db2.gz NPILJSZFVDDEFP-SVRRBLITSA-N 0 0 157.213 0.692 10 0 ACAERN COC(=O)C[C@@H](C)OC(=O)C1CC1 308471120 573931405 /nfs/dbraw/zinc/93/14/05/573931405.db2.gz KLOLZPHIQLKUEI-ZCFIWIBFSA-N 0 0 186.207 0.891 10 0 ACAERN CCNC(=O)[C@@H](C(N)=S)C(C)C 44828792 573931428 /nfs/dbraw/zinc/93/14/28/573931428.db2.gz WWODNORLMXAWRJ-ZCFIWIBFSA-N 0 0 188.296 0.681 10 0 ACAERN COC[C@@H](NN)C(C)C 87494896 573931440 /nfs/dbraw/zinc/93/14/40/573931440.db2.gz XLDVVZMYEPHTKP-ZCFIWIBFSA-N 0 0 132.207 0.121 10 0 ACAERN COCC[C@H](C)[C@@H]1COC[C@H]1O 687967784 573931821 /nfs/dbraw/zinc/93/18/21/573931821.db2.gz VGWGMWLGKGRETO-XHNCKOQMSA-N 0 0 174.240 0.666 10 0 ACAERN COC[C@@]([NH3+])(C(=O)[O-])C(C)C 87494905 573931455 /nfs/dbraw/zinc/93/14/55/573931455.db2.gz IECWJSZNTYBFOH-ZETCQYMHSA-N 0 0 161.201 0.071 10 0 ACAERN COC[C@]1(C(C)C)NC(=O)N=C1N 87502546 573931822 /nfs/dbraw/zinc/93/18/22/573931822.db2.gz XNGHZTSNJPAFFD-MRVPVSSYSA-N 0 0 185.227 0.318 10 0 ACAERN CO[C@@H](C)CNc1cncc(=NN)[nH]1 224751440 573931487 /nfs/dbraw/zinc/93/14/87/573931487.db2.gz RNHCUNWQJTULJK-LURJTMIESA-N 0 0 197.242 0.209 10 0 ACAERN COC[C@]([NH3+])(C(=O)[O-])C(C)C 87494906 573931517 /nfs/dbraw/zinc/93/15/17/573931517.db2.gz IECWJSZNTYBFOH-SSDOTTSWSA-N 0 0 161.201 0.071 10 0 ACAERN CCO[C@H]1C[C@@H]1C(=O)COC 690076605 573931523 /nfs/dbraw/zinc/93/15/23/573931523.db2.gz OQNURMUUEMBLIA-SVRRBLITSA-N 0 0 158.197 0.627 10 0 ACAERN C[C@@H]1CCO[C@@H]1c1nc(N)n[nH]1 123105675 573931536 /nfs/dbraw/zinc/93/15/36/573931536.db2.gz IUAWWEVHIBEYQI-UHNVWZDZSA-N 0 0 168.200 0.484 10 0 ACAERN COC[C@H](NN)C(C)C 87494899 573931562 /nfs/dbraw/zinc/93/15/62/573931562.db2.gz XLDVVZMYEPHTKP-LURJTMIESA-N 0 0 132.207 0.121 10 0 ACAERN COC(OC)[C@H](CC1CC1)NN 127611472 573931613 /nfs/dbraw/zinc/93/16/13/573931613.db2.gz AITALAVOMYDYNT-ZETCQYMHSA-N 0 0 174.244 0.237 10 0 ACAERN CC(C)c1oncc1CN1CC(O)C1 585364211 573931653 /nfs/dbraw/zinc/93/16/53/573931653.db2.gz GRWVOUYQXZHDRI-UHFFFAOYSA-N 0 0 196.250 0.975 10 0 ACAERN COC[C@@]1(C2CC2)COC(N)=N1 87500502 573931661 /nfs/dbraw/zinc/93/16/61/573931661.db2.gz GTSFYRGDTJLOID-QMMMGPOBSA-N 0 0 170.212 0.127 10 0 ACAERN CC1(C)CCCC(=O)[C@H]1[C@H](O)CO 238199913 573931670 /nfs/dbraw/zinc/93/16/70/573931670.db2.gz LURSAKRAODJJGB-BDAKNGLRSA-N 0 0 186.251 0.735 10 0 ACAERN COC[C@@]1(C2CC2)CC(=O)N[C@@H]1C 87501571 573931710 /nfs/dbraw/zinc/93/17/10/573931710.db2.gz JEVPHRZSBAIUGY-XCBNKYQSSA-N 0 0 183.251 0.938 10 0 ACAERN CC(C)CNC(=O)[C@H](C)C(N)=S 44828700 573931748 /nfs/dbraw/zinc/93/17/48/573931748.db2.gz XEKPFLATBIDYTC-ZCFIWIBFSA-N 0 0 188.296 0.681 10 0 ACAERN CN1CCCC[C@@H]1c1noc(CN)n1 257953315 573931756 /nfs/dbraw/zinc/93/17/56/573931756.db2.gz ITQWXFSMCBBQQS-SSDOTTSWSA-N 0 0 196.254 0.685 10 0 ACAERN CC(C)(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])CO1 87505776 573932959 /nfs/dbraw/zinc/93/29/59/573932959.db2.gz XCPIPJCZWWLAGX-RNFRBKRXSA-N 0 0 187.239 0.474 10 0 ACAERN CCOCc1[nH]cnc1N 257908988 573932968 /nfs/dbraw/zinc/93/29/68/573932968.db2.gz LUIBZNKTHMUDPL-UHFFFAOYSA-N 0 0 141.174 0.528 10 0 ACAERN CN(Cc1cc[nH]c1)c1nnns1 259016502 573932974 /nfs/dbraw/zinc/93/29/74/573932974.db2.gz NXGPPQWKAGNZPF-UHFFFAOYSA-N 0 0 195.251 0.898 10 0 ACAERN CCO[C@@H](C)[C@@H](O)c1ncnn1CC 308465850 573932906 /nfs/dbraw/zinc/93/29/06/573932906.db2.gz HUTTWQBDMMLBMJ-JGVFFNPUSA-N 0 0 199.254 0.756 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+]1CC[C@H](C(=O)[O-])C1 687954710 573932909 /nfs/dbraw/zinc/93/29/09/573932909.db2.gz TURHPISXPMQWON-VGMNWLOBSA-N 0 0 199.250 0.428 10 0 ACAERN O=C([O-])[C@@H]1CO[C@@H](c2ccoc2)C[NH2+]1 87505838 573932925 /nfs/dbraw/zinc/93/29/25/573932925.db2.gz LIWTWMKVTNXMSH-JGVFFNPUSA-N 0 0 197.190 0.394 10 0 ACAERN CC(C)N(C)C(=O)[C@H](C)C(N)=S 44831147 573932677 /nfs/dbraw/zinc/93/26/77/573932677.db2.gz HRAHQXQZQSACCH-ZCFIWIBFSA-N 0 0 188.296 0.775 10 0 ACAERN C[C@](O)(CNN)c1cccc(F)c1 257905158 573932685 /nfs/dbraw/zinc/93/26/85/573932685.db2.gz POZJQUVVAKQGGQ-VIFPVBQESA-N 0 0 184.214 0.497 10 0 ACAERN CC(C)CNC(=O)[C@@H](C)C(N)=S 44828699 573932689 /nfs/dbraw/zinc/93/26/89/573932689.db2.gz XEKPFLATBIDYTC-LURJTMIESA-N 0 0 188.296 0.681 10 0 ACAERN COC[C@@]1(C(C)C)NC(=O)N=C1N 87502549 573932698 /nfs/dbraw/zinc/93/26/98/573932698.db2.gz XNGHZTSNJPAFFD-QMMMGPOBSA-N 0 0 185.227 0.318 10 0 ACAERN CC[C@H](C)N(C)C=O 81126594 573932707 /nfs/dbraw/zinc/93/27/07/573932707.db2.gz MXYFMPRGFDCMCI-LURJTMIESA-N 0 0 115.176 0.873 10 0 ACAERN O=C1Cc2ccc(F)cc2N1CCO 257905281 573932715 /nfs/dbraw/zinc/93/27/15/573932715.db2.gz ZILLZVRNMZVNQQ-UHFFFAOYSA-N 0 0 195.193 0.707 10 0 ACAERN COC[C@]1(C2CC2)NC(=O)N=C1N 87502544 573932717 /nfs/dbraw/zinc/93/27/17/573932717.db2.gz XIQYWJMKLWONLM-MRVPVSSYSA-N 0 0 183.211 0.072 10 0 ACAERN O=C([O-])[C@H]1CO[C@@H](c2ccoc2)C[NH2+]1 87505842 573932728 /nfs/dbraw/zinc/93/27/28/573932728.db2.gz LIWTWMKVTNXMSH-HTQZYQBOSA-N 0 0 197.190 0.394 10 0 ACAERN CC[C@H](C[NH+](C)C)C(=O)[O-] 81144906 573932741 /nfs/dbraw/zinc/93/27/41/573932741.db2.gz MBYWJLXQVDEIJO-ZCFIWIBFSA-N 0 0 145.202 0.659 10 0 ACAERN COc1ccc(CC(N)=O)cc1N 81166221 573932747 /nfs/dbraw/zinc/93/27/47/573932747.db2.gz VPLYWMLMLPDJPA-UHFFFAOYSA-N 0 0 180.207 0.305 10 0 ACAERN COc1nc(N(C)C)nc2c1CNC2 257905363 573932766 /nfs/dbraw/zinc/93/27/66/573932766.db2.gz ZKCCFHWAPSBSOE-UHFFFAOYSA-N 0 0 194.238 0.154 10 0 ACAERN COC[C@]1(C(C)C)CC(=O)N1 87499638 573932798 /nfs/dbraw/zinc/93/27/98/573932798.db2.gz RGAFYFNWOCIHLY-QMMMGPOBSA-N 0 0 157.213 0.548 10 0 ACAERN COC[C@]1(C(C)C)CC(=O)NC1=O 87495758 573932805 /nfs/dbraw/zinc/93/28/05/573932805.db2.gz PIRHIBFXYDLPCK-VIFPVBQESA-N 0 0 185.223 0.322 10 0 ACAERN COC(=O)[C@@H](N)C[C@H](C)F 258460241 573932814 /nfs/dbraw/zinc/93/28/14/573932814.db2.gz GXUPYHPOYXXSEV-WHFBIAKZSA-N 0 0 149.165 0.235 10 0 ACAERN COC[C@@]1(C2CC2)CNC(=O)O1 87500545 573932829 /nfs/dbraw/zinc/93/28/29/573932829.db2.gz MBMPRDODMVAURH-MRVPVSSYSA-N 0 0 171.196 0.521 10 0 ACAERN CC(=O)CN(C)C(=O)c1cnsn1 308465703 573932847 /nfs/dbraw/zinc/93/28/47/573932847.db2.gz IZYJHUAFWAXJSP-UHFFFAOYSA-N 0 0 199.235 0.199 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+]1CC[C@@H](C(=O)[O-])C1 687954697 573932850 /nfs/dbraw/zinc/93/28/50/573932850.db2.gz TURHPISXPMQWON-HLTSFMKQSA-N 0 0 199.250 0.428 10 0 ACAERN OCCCSc1ccncn1 81144987 573932857 /nfs/dbraw/zinc/93/28/57/573932857.db2.gz GKYWBNGNZHFKPD-UHFFFAOYSA-N 0 0 170.237 0.951 10 0 ACAERN CSCc1[nH]nnc1N 257909073 573932861 /nfs/dbraw/zinc/93/28/61/573932861.db2.gz LWXICVUJFUEWIG-UHFFFAOYSA-N 0 0 144.203 0.250 10 0 ACAERN C[N@@H+]1C[C@@H](C(F)(F)F)C[C@@H]1C(=O)[O-] 257905388 573932947 /nfs/dbraw/zinc/93/29/47/573932947.db2.gz ZKZDAGQJOCQRIL-CRCLSJGQSA-N 0 0 197.156 0.954 10 0 ACAERN CCCNC(=O)[C@@H](CC)C(N)=S 44828460 573932874 /nfs/dbraw/zinc/93/28/74/573932874.db2.gz URSNQGUBXASKAY-LURJTMIESA-N 0 0 188.296 0.825 10 0 ACAERN COC(=O)[C@H](N)[C@H]1CCCS1 215480656 573932894 /nfs/dbraw/zinc/93/28/94/573932894.db2.gz KSRZNXLEHFFQRI-PHDIDXHHSA-N 0 0 175.253 0.382 10 0 ACAERN COC[C@]1(C2CC2)C[C@H](O)CCO1 87499277 573932895 /nfs/dbraw/zinc/93/28/95/573932895.db2.gz ZUKZRYUBOROYSR-ZJUUUORDSA-N 0 0 186.251 0.953 10 0 ACAERN CC(C)[C@H](C)[NH2+][C@@H](C)c1nnn[n-]1 44888450 573932901 /nfs/dbraw/zinc/93/29/01/573932901.db2.gz ZJJBSFNNKHFIEL-BQBZGAKWSA-N 0 0 183.259 0.895 10 0 ACAERN C[C@@H]1OC2(CCCC2)C[NH2+][C@@H]1C(=O)[O-] 87506391 573934848 /nfs/dbraw/zinc/93/48/48/573934848.db2.gz PDSYBULZVWKZRG-YUMQZZPRSA-N 0 0 199.250 0.761 10 0 ACAERN C[C@H](O)[C@H](C)N1CCC(=O)N1C1CC1 257909354 573934852 /nfs/dbraw/zinc/93/48/52/573934852.db2.gz WTAKWAIYXPAXNY-YUMQZZPRSA-N 0 0 198.266 0.367 10 0 ACAERN CC[C@H](C)NC(=O)[C@H](C)C(N)=S 44828655 573934698 /nfs/dbraw/zinc/93/46/98/573934698.db2.gz UCRRXAXLYSSOKT-NTSWFWBYSA-N 0 0 188.296 0.823 10 0 ACAERN CN[C@]1(C(=O)OC2CCC2)CCOC1 308465306 573934676 /nfs/dbraw/zinc/93/46/76/573934676.db2.gz GXVNEIRYTBVJLP-SNVBAGLBSA-N 0 0 199.250 0.461 10 0 ACAERN O=C1CC2(CC2)ON1CCCO 258460310 573934844 /nfs/dbraw/zinc/93/48/44/573934844.db2.gz GZEMRVVWHOHJRR-UHFFFAOYSA-N 0 0 171.196 0.065 10 0 ACAERN O=C1CO[C@H](CCO)CN1C1CCC1 257904738 573934770 /nfs/dbraw/zinc/93/47/70/573934770.db2.gz HUZXRBRNNIHKPA-SECBINFHSA-N 0 0 199.250 0.149 10 0 ACAERN COCC[C@H](C)[C@H]1COC[C@@H]1O 687967786 573934774 /nfs/dbraw/zinc/93/47/74/573934774.db2.gz VGWGMWLGKGRETO-YIZRAAEISA-N 0 0 174.240 0.666 10 0 ACAERN CC(C)Cc1nnc2n1C[C@H](O)CC2 258522024 573934808 /nfs/dbraw/zinc/93/48/08/573934808.db2.gz ZZQMEAITMHUNEC-MRVPVSSYSA-N 0 0 195.266 0.784 10 0 ACAERN CN1C[C@@H]2CCCC[N@@H+]2[C@H](C(=O)[O-])C1 257909362 573934858 /nfs/dbraw/zinc/93/48/58/573934858.db2.gz WTBOYBGJLULCLW-IUCAKERBSA-N 0 0 198.266 0.240 10 0 ACAERN CCOC(=O)[C@](C)(N)F 81146533 573934867 /nfs/dbraw/zinc/93/48/67/573934867.db2.gz RPBVZTBVNMXYRD-YFKPBYRVSA-N 0 0 135.138 0.194 10 0 ACAERN C[C@H](O)CCCCn1ccncc1=O 308465637 573934890 /nfs/dbraw/zinc/93/48/90/573934890.db2.gz GHADVHGVQXNQPC-VIFPVBQESA-N 0 0 196.250 0.794 10 0 ACAERN C[C@@H](O)c1nc(CCCO)no1 257909100 573934894 /nfs/dbraw/zinc/93/48/94/573934894.db2.gz FHBKDKBCJUQTPI-RXMQYKEDSA-N 0 0 172.184 0.048 10 0 ACAERN CC(=O)Nc1sc(C)nc1N 257905200 573934909 /nfs/dbraw/zinc/93/49/09/573934909.db2.gz PPHYGZGUTUKZHF-UHFFFAOYSA-N 0 0 171.225 0.992 10 0 ACAERN Cc1ccc(CCNC(=S)NN)o1 689872387 573936352 /nfs/dbraw/zinc/93/63/52/573936352.db2.gz XFOPVUXIALPXTC-UHFFFAOYSA-N 0 0 199.279 0.468 10 0 ACAERN Cc1nonc1C[C@@H]1COCCC1=O 235813499 573934946 /nfs/dbraw/zinc/93/49/46/573934946.db2.gz BFASHRUBJNEBSY-SSDOTTSWSA-N 0 0 196.206 0.526 10 0 ACAERN CC[C@@H](C)C(=O)C[N@H+](C)C[C@@H](C)O 87535915 573934951 /nfs/dbraw/zinc/93/49/51/573934951.db2.gz TWNOVELIZSQATG-RKDXNWHRSA-N 0 0 187.283 0.914 10 0 ACAERN CNc1cncc(NC)n1 81144044 573934991 /nfs/dbraw/zinc/93/49/91/573934991.db2.gz ZRUFJBRPCJGKMD-UHFFFAOYSA-N 0 0 138.174 0.560 10 0 ACAERN CC(C)[N@@H+]1CCOC[C@@H]1CC(=O)[O-] 87507689 573934994 /nfs/dbraw/zinc/93/49/94/573934994.db2.gz VJAGKZCNBDLWBC-QMMMGPOBSA-N 0 0 187.239 0.570 10 0 ACAERN CCO[C@H](C)[C@@H](O)c1ncnn1CC 308465847 573935014 /nfs/dbraw/zinc/93/50/14/573935014.db2.gz HUTTWQBDMMLBMJ-HTQZYQBOSA-N 0 0 199.254 0.756 10 0 ACAERN Nc1ccnc(CN2CCCC2=O)n1 257905236 573935019 /nfs/dbraw/zinc/93/50/19/573935019.db2.gz ZHTFYISINGQCTM-UHFFFAOYSA-N 0 0 192.222 0.181 10 0 ACAERN Cc1cn(C)c(S(C)(=O)=O)n1 257905157 573935031 /nfs/dbraw/zinc/93/50/31/573935031.db2.gz OSFXUHNZHOWKOD-UHFFFAOYSA-N 0 0 174.225 0.132 10 0 ACAERN CC1=c2c(=O)cccc(C)c2=CC1 238196306 573935032 /nfs/dbraw/zinc/93/50/32/573935032.db2.gz XTXUASFMRPGKOF-UHFFFAOYSA-N 0 0 172.227 0.710 10 0 ACAERN CC(C)[C@@H](O)Cn1ccc(=O)cc1 87539145 573935043 /nfs/dbraw/zinc/93/50/43/573935043.db2.gz VACLSNBFGUMJSR-JTQLQIEISA-N 0 0 181.235 0.865 10 0 ACAERN O=C([O-])C[C@H]1COCC[N@@H+]1C1CCC1 87507920 573936356 /nfs/dbraw/zinc/93/63/56/573936356.db2.gz KFIPJCSJIMTDSC-VIFPVBQESA-N 0 0 199.250 0.714 10 0 ACAERN OC[C@@]1(O)CCc2ccc(F)cc21 257905029 573935092 /nfs/dbraw/zinc/93/50/92/573935092.db2.gz PNBDRAFNWIGFSK-JTQLQIEISA-N 0 0 182.194 0.952 10 0 ACAERN C[C@H](O)[C@@H](C)N1CCC(=O)N1C1CC1 257909352 573935101 /nfs/dbraw/zinc/93/51/01/573935101.db2.gz WTAKWAIYXPAXNY-SFYZADRCSA-N 0 0 198.266 0.367 10 0 ACAERN Nc1cccc2c1OC[C@H](O)C2 258460456 573935118 /nfs/dbraw/zinc/93/51/18/573935118.db2.gz HBZZDWKWWHSMSY-SSDOTTSWSA-N 0 0 165.192 0.565 10 0 ACAERN COc1nc(=O)[nH]c2c1CSC2 257905205 573935123 /nfs/dbraw/zinc/93/51/23/573935123.db2.gz PPKWOQVRCFGMNV-UHFFFAOYSA-N 0 0 184.220 0.938 10 0 ACAERN CC[C@@H](C)N(C)C=O 81126591 573935159 /nfs/dbraw/zinc/93/51/59/573935159.db2.gz MXYFMPRGFDCMCI-ZCFIWIBFSA-N 0 0 115.176 0.873 10 0 ACAERN CC(C)[C@H](O)CN1C[C@H](C)CC1=O 87539180 573935160 /nfs/dbraw/zinc/93/51/60/573935160.db2.gz KSPZLUALDVUMJM-RKDXNWHRSA-N 0 0 185.267 0.872 10 0 ACAERN C[N@@H+]1C[C@H](C(F)(F)F)C[C@@H]1C(=O)[O-] 257905389 573935164 /nfs/dbraw/zinc/93/51/64/573935164.db2.gz ZKZDAGQJOCQRIL-RFZPGFLSSA-N 0 0 197.156 0.954 10 0 ACAERN Cc1cnc(=O)n(C[C@H](O)C(C)C)c1 87539192 573935210 /nfs/dbraw/zinc/93/52/10/573935210.db2.gz CTYXDTFVWZGZEB-VIFPVBQESA-N 0 0 196.250 0.569 10 0 ACAERN CC1(C)CC(=C2NCCO2)C(=O)O1 238196039 573935217 /nfs/dbraw/zinc/93/52/17/573935217.db2.gz PDQDUXPKAJZPMN-SREVYHEPSA-N 0 0 183.207 0.543 10 0 ACAERN CCO[C@@H](C)[C@H](O)c1ncnn1CC 308465854 573935227 /nfs/dbraw/zinc/93/52/27/573935227.db2.gz HUTTWQBDMMLBMJ-YUMQZZPRSA-N 0 0 199.254 0.756 10 0 ACAERN Nc1c[nH]nc1COc1cccnc1 257909079 573935268 /nfs/dbraw/zinc/93/52/68/573935268.db2.gz LXBMUNCHYJTKIW-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN Cc1nonc1C[C@H]1COCC[C@H]1O 235813846 573936366 /nfs/dbraw/zinc/93/63/66/573936366.db2.gz KGIWBGNCZMTXIK-IONNQARKSA-N 0 0 198.222 0.318 10 0 ACAERN COC(=O)[C@]1(N)CC12CCOCC2 215480775 573935315 /nfs/dbraw/zinc/93/53/15/573935315.db2.gz PKTFGNYWRPXTQX-SECBINFHSA-N 0 0 185.223 0.057 10 0 ACAERN COc1cccc([C@@H](O)CCO)c1N 257905376 573935322 /nfs/dbraw/zinc/93/53/22/573935322.db2.gz ZKNQKJKGFJSFCR-QMMMGPOBSA-N 0 0 197.234 0.693 10 0 ACAERN CC1(C)CCC(C[C@H](O)C(N)=O)=N1 238196636 573935329 /nfs/dbraw/zinc/93/53/29/573935329.db2.gz HHFXNXXAGWGZTI-ZETCQYMHSA-N 0 0 184.239 0.236 10 0 ACAERN COC(=O)CCn1ccnc(C)c1=O 308465272 573935337 /nfs/dbraw/zinc/93/53/37/573935337.db2.gz GWPXOGDEDANLKR-UHFFFAOYSA-N 0 0 196.206 0.115 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1[NH2+]Cc1ccncc1 259245649 573935388 /nfs/dbraw/zinc/93/53/88/573935388.db2.gz LZCVRBBSYAHPTF-DTWKUNHWSA-N 0 0 192.218 0.644 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1[NH2+]Cc1ccncc1 259245646 573935401 /nfs/dbraw/zinc/93/54/01/573935401.db2.gz LZCVRBBSYAHPTF-BDAKNGLRSA-N 0 0 192.218 0.644 10 0 ACAERN C[C@@H]([C@@H](C)O)N1CCC(=O)N1C1CC1 257909348 573935443 /nfs/dbraw/zinc/93/54/43/573935443.db2.gz WTAKWAIYXPAXNY-JGVFFNPUSA-N 0 0 198.266 0.367 10 0 ACAERN CCCC(=O)OC1COC1 81140612 573935444 /nfs/dbraw/zinc/93/54/44/573935444.db2.gz FYZWVFOBHDCLQF-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN CC1(C)CCC(C[C@@H](O)C(N)=O)=N1 238196616 573935446 /nfs/dbraw/zinc/93/54/46/573935446.db2.gz HHFXNXXAGWGZTI-SSDOTTSWSA-N 0 0 184.239 0.236 10 0 ACAERN CC1(C)O[C@H]2COCC(=O)[C@H]2O1 238196650 573936397 /nfs/dbraw/zinc/93/63/97/573936397.db2.gz GRABMQVWOGGRRO-NKWVEPMBSA-N 0 0 172.180 0.106 10 0 ACAERN CC(C)n1ncnc1[C@H]1COC[C@H]1O 687968038 573935453 /nfs/dbraw/zinc/93/54/53/573935453.db2.gz WSMBDCJRHSZWLW-JGVFFNPUSA-N 0 0 197.238 0.334 10 0 ACAERN O=C1CO[C@@H](CCO)CN1C1CCC1 257904740 573935471 /nfs/dbraw/zinc/93/54/71/573935471.db2.gz HUZXRBRNNIHKPA-VIFPVBQESA-N 0 0 199.250 0.149 10 0 ACAERN CCCCC[C@@H]1N[C@H](C)C(=O)NC1=O 308465468 573935487 /nfs/dbraw/zinc/93/54/87/573935487.db2.gz FZTMXWDUHHJXQN-SFYZADRCSA-N 0 0 198.266 0.570 10 0 ACAERN CC(C)[C@H](C)CN1CC(=O)NC(=O)C1 81121194 573935521 /nfs/dbraw/zinc/93/55/21/573935521.db2.gz AKAUGBJIVQQTDO-MRVPVSSYSA-N 0 0 198.266 0.237 10 0 ACAERN CCC(=O)CCOC=O 238197168 573935554 /nfs/dbraw/zinc/93/55/54/573935554.db2.gz JGPUXCHQQCWPPR-UHFFFAOYSA-N 0 0 130.143 0.529 10 0 ACAERN CC(C)[C@@H](C)CN1CC(=O)NC(=O)C1 81121192 573935623 /nfs/dbraw/zinc/93/56/23/573935623.db2.gz AKAUGBJIVQQTDO-QMMMGPOBSA-N 0 0 198.266 0.237 10 0 ACAERN Cc1[nH]c(=O)[nH]c(=O)c1C 103598273 573935625 /nfs/dbraw/zinc/93/56/25/573935625.db2.gz UNWFRHOXJBTDAH-GSVOUGTGSA-N 0 0 140.142 0.333 10 0 ACAERN Cc1nonc1C[C@@H]1COCC[C@H]1O 235813570 573935641 /nfs/dbraw/zinc/93/56/41/573935641.db2.gz KGIWBGNCZMTXIK-VXNVDRBHSA-N 0 0 198.222 0.318 10 0 ACAERN CC[C@@H](C[NH+](C)C)C(=O)[O-] 81144905 573935654 /nfs/dbraw/zinc/93/56/54/573935654.db2.gz MBYWJLXQVDEIJO-LURJTMIESA-N 0 0 145.202 0.659 10 0 ACAERN CC(C)C(=O)N[C@H](O)C(F)(F)F 238196691 573935658 /nfs/dbraw/zinc/93/56/58/573935658.db2.gz OWAOHQANKSKZFL-RXMQYKEDSA-N 0 0 185.145 0.639 10 0 ACAERN C[C@H]1OC2(CCCC2)C[NH2+][C@@H]1C(=O)[O-] 87506388 573935668 /nfs/dbraw/zinc/93/56/68/573935668.db2.gz PDSYBULZVWKZRG-SFYZADRCSA-N 0 0 199.250 0.761 10 0 ACAERN CC[NH2+]Cc1cc(C(=O)[O-])nn1CC 257905699 573936380 /nfs/dbraw/zinc/93/63/80/573936380.db2.gz LJJDZOSLZNGMLB-UHFFFAOYSA-N 0 0 197.238 0.711 10 0 ACAERN C[N@@H+]1CC[C@H](CC2(C(=O)[O-])COC2)C1 259019140 573935682 /nfs/dbraw/zinc/93/56/82/573935682.db2.gz ADCBTJNCTGEIOH-MRVPVSSYSA-N 0 0 199.250 0.429 10 0 ACAERN CCCCOC(=O)COCCOC 42287891 573935710 /nfs/dbraw/zinc/93/57/10/573935710.db2.gz BELUYVNKSHWIJR-UHFFFAOYSA-N 0 0 190.239 0.993 10 0 ACAERN C[C@@H](Sc1ncns1)C(N)=O 87516292 573935730 /nfs/dbraw/zinc/93/57/30/573935730.db2.gz KBGSHPVNZJUMLO-GSVOUGTGSA-N 0 0 189.265 0.504 10 0 ACAERN CC(C)S(=O)(=O)C1CC1 81141113 573935801 /nfs/dbraw/zinc/93/58/01/573935801.db2.gz GOFCGKHYKPGFKY-UHFFFAOYSA-N 0 0 148.227 0.972 10 0 ACAERN CCCCC[C@@H]1N[C@@H](C)C(=O)NC1=O 308465469 573935843 /nfs/dbraw/zinc/93/58/43/573935843.db2.gz FZTMXWDUHHJXQN-YUMQZZPRSA-N 0 0 198.266 0.570 10 0 ACAERN CC(C)[C@H](C)CN1CCNCC1=O 81121789 573935845 /nfs/dbraw/zinc/93/58/45/573935845.db2.gz GSDMEALFRPELRG-SECBINFHSA-N 0 0 184.283 0.710 10 0 ACAERN C[C@H](O)c1nc(CCCO)no1 257909101 573935873 /nfs/dbraw/zinc/93/58/73/573935873.db2.gz FHBKDKBCJUQTPI-YFKPBYRVSA-N 0 0 172.184 0.048 10 0 ACAERN C[C@@H]1CCO[C@H]1c1nnc(N)o1 123108775 573935881 /nfs/dbraw/zinc/93/58/81/573935881.db2.gz VUIIJXHPNXFCOL-RFZPGFLSSA-N 0 0 169.184 0.749 10 0 ACAERN C[C@@H]1CCO[C@@H]1c1nnc(N)o1 123108370 573935901 /nfs/dbraw/zinc/93/59/01/573935901.db2.gz VUIIJXHPNXFCOL-UHNVWZDZSA-N 0 0 169.184 0.749 10 0 ACAERN Cc1nonc1C[C@@H]1COCC[C@@H]1O 235813542 573935904 /nfs/dbraw/zinc/93/59/04/573935904.db2.gz KGIWBGNCZMTXIK-APPZFPTMSA-N 0 0 198.222 0.318 10 0 ACAERN Cc1nc(C)n(C[C@H](O)C(C)C)n1 87539099 573935908 /nfs/dbraw/zinc/93/59/08/573935908.db2.gz VINJJDXDZAVUOJ-VIFPVBQESA-N 0 0 183.255 0.912 10 0 ACAERN C[C@@H](O)[C@@H](C)N1CCC(=O)N1C1CC1 257909345 573935941 /nfs/dbraw/zinc/93/59/41/573935941.db2.gz WTAKWAIYXPAXNY-HTQZYQBOSA-N 0 0 198.266 0.367 10 0 ACAERN Cc1ccc(=O)n(C[C@@H](O)C(C)C)n1 87539163 573935947 /nfs/dbraw/zinc/93/59/47/573935947.db2.gz IEUAAVYVMVWUIY-SECBINFHSA-N 0 0 196.250 0.569 10 0 ACAERN NC(=O)CCSc1ncns1 87516284 573935954 /nfs/dbraw/zinc/93/59/54/573935954.db2.gz SPATYSSUOBIBMB-UHFFFAOYSA-N 0 0 189.265 0.506 10 0 ACAERN CC(C)(C)NC(=O)N1CC(CO)C1 84987559 573936021 /nfs/dbraw/zinc/93/60/21/573936021.db2.gz ZYOFAXUSLFQBOB-UHFFFAOYSA-N 0 0 186.255 0.419 10 0 ACAERN CC(C)[C@@H](O)CN1CCN(C)C1=O 87539133 573936030 /nfs/dbraw/zinc/93/60/30/573936030.db2.gz UGAJGHNAIZPVKZ-QMMMGPOBSA-N 0 0 186.255 0.371 10 0 ACAERN CC(C)[C@@H](O)CN1C[C@@H](C)CC1=O 87539179 573936036 /nfs/dbraw/zinc/93/60/36/573936036.db2.gz KSPZLUALDVUMJM-IUCAKERBSA-N 0 0 185.267 0.872 10 0 ACAERN O=C([O-])c1n[nH]cc1C[NH2+]C1CCC1 257908976 573936059 /nfs/dbraw/zinc/93/60/59/573936059.db2.gz LTRMYVYPHMRLJC-UHFFFAOYSA-N 0 0 195.222 0.750 10 0 ACAERN CCCn1cnc(=O)c(N)c1 257904832 573936070 /nfs/dbraw/zinc/93/60/70/573936070.db2.gz MUUSTKAACYOVLA-UHFFFAOYSA-N 0 0 153.185 0.236 10 0 ACAERN Cc1[nH]c(=O)[nH]c(=O)c1C 103598277 573936073 /nfs/dbraw/zinc/93/60/73/573936073.db2.gz UNWFRHOXJBTDAH-VKHMYHEASA-N 0 0 140.142 0.333 10 0 ACAERN O=C1O[C@@H](CO)CN1c1ccncc1 258183789 573936075 /nfs/dbraw/zinc/93/60/75/573936075.db2.gz MVSSQOQFTQKQDC-MRVPVSSYSA-N 0 0 194.190 0.399 10 0 ACAERN C[C@H](O)C(=O)Oc1ccncc1 259586275 573936153 /nfs/dbraw/zinc/93/61/53/573936153.db2.gz PCMOJAVBWZLSQX-LURJTMIESA-N 0 0 167.164 0.368 10 0 ACAERN OCC1C[NH+](CC2(O)CCCCC2)C1 84989283 573936168 /nfs/dbraw/zinc/93/61/68/573936168.db2.gz JLNDVPXUFYVFEV-UHFFFAOYSA-N 0 0 199.294 0.606 10 0 ACAERN CC(C)[C@H](O)CN1C(=O)CCCC1=O 87539045 573936188 /nfs/dbraw/zinc/93/61/88/573936188.db2.gz BTJRNYCSRAVTKR-MRVPVSSYSA-N 0 0 199.250 0.542 10 0 ACAERN C[N@@H+]1CC[C@@H](CC2(C(=O)[O-])COC2)C1 259019142 573936196 /nfs/dbraw/zinc/93/61/96/573936196.db2.gz ADCBTJNCTGEIOH-QMMMGPOBSA-N 0 0 199.250 0.429 10 0 ACAERN CC(C)[C@@H](C)CN1CCNCC1=O 81121785 573936202 /nfs/dbraw/zinc/93/62/02/573936202.db2.gz GSDMEALFRPELRG-VIFPVBQESA-N 0 0 184.283 0.710 10 0 ACAERN CC1=N[C@@H](O)c2nccnc2N1 238195926 573936213 /nfs/dbraw/zinc/93/62/13/573936213.db2.gz MOTVEZFDTNKBMP-ZETCQYMHSA-N 0 0 164.168 0.121 10 0 ACAERN CC(=O)[C@H](O)COC(C)C 238196450 573936219 /nfs/dbraw/zinc/93/62/19/573936219.db2.gz ORFZAFOXKPXYNU-SSDOTTSWSA-N 0 0 146.186 0.361 10 0 ACAERN Cc1ccc(=O)n(C[C@H](O)C(C)C)n1 87539162 573936228 /nfs/dbraw/zinc/93/62/28/573936228.db2.gz IEUAAVYVMVWUIY-VIFPVBQESA-N 0 0 196.250 0.569 10 0 ACAERN Cc1nonc1C[C@H]1COCC[C@@H]1O 235813823 573936232 /nfs/dbraw/zinc/93/62/32/573936232.db2.gz KGIWBGNCZMTXIK-CBAPKCEASA-N 0 0 198.222 0.318 10 0 ACAERN COc1ccccc1[C@H](C[NH3+])C(N)=O 258522990 573936234 /nfs/dbraw/zinc/93/62/34/573936234.db2.gz GJNDKGZFSLCIMB-QMMMGPOBSA-N 0 0 194.234 0.223 10 0 ACAERN CC(C)[C@@H](C)CN1C[C@@H](O)CC1=O 81121527 573936241 /nfs/dbraw/zinc/93/62/41/573936241.db2.gz ZYLJKHRCNGHHGP-IUCAKERBSA-N 0 0 185.267 0.872 10 0 ACAERN CC(C)[C@H](O)CN1C(=O)CCC1=O 87538949 573936242 /nfs/dbraw/zinc/93/62/42/573936242.db2.gz AVSSMRRXFGLRMC-SSDOTTSWSA-N 0 0 185.223 0.152 10 0 ACAERN Cc1cc(C[NH2+]C[C@H](C)C(=O)[O-])on1 44991316 573936243 /nfs/dbraw/zinc/93/62/43/573936243.db2.gz PAMZKJXMRHLQQK-LURJTMIESA-N 0 0 198.222 0.793 10 0 ACAERN O=C([C@@H]1CCCCO1)N1CC(CO)C1 84986265 573936254 /nfs/dbraw/zinc/93/62/54/573936254.db2.gz JEFINWIRLOMDGI-VIFPVBQESA-N 0 0 199.250 0.006 10 0 ACAERN COc1cccc(N2CC(CO)C2)n1 84988429 573936291 /nfs/dbraw/zinc/93/62/91/573936291.db2.gz WRPYVBUDSMPWRH-UHFFFAOYSA-N 0 0 194.234 0.519 10 0 ACAERN CCn1c(CC(C)C)c(N)c(=O)n1C 87521421 573936296 /nfs/dbraw/zinc/93/62/96/573936296.db2.gz JAYMIHNBHNOJHZ-UHFFFAOYSA-N 0 0 197.282 0.987 10 0 ACAERN COC(=O)[C@H]1COCC2(CCCC2)N1 257906545 573938117 /nfs/dbraw/zinc/93/81/17/573938117.db2.gz WLPDCKAWLXIENF-MRVPVSSYSA-N 0 0 199.250 0.461 10 0 ACAERN CS(=O)(=O)C[C@H]1CC(F)(F)CN1 257906780 573938135 /nfs/dbraw/zinc/93/81/35/573938135.db2.gz WOBBEJRHPICOJS-RXMQYKEDSA-N 0 0 199.222 0.028 10 0 ACAERN OC[C@H](O)c1cccc(CNO)c1 258184259 573938166 /nfs/dbraw/zinc/93/81/66/573938166.db2.gz WUGRZBIJCZKUMW-VIFPVBQESA-N 0 0 183.207 0.191 10 0 ACAERN CC(C)[C@@H](O)Cn1ncccc1=O 87539139 573938100 /nfs/dbraw/zinc/93/81/00/573938100.db2.gz IXBDSYFJKSYBDJ-QMMMGPOBSA-N 0 0 182.223 0.260 10 0 ACAERN CC(=O)C(=O)Nc1ccc[nH]1 259018719 573938075 /nfs/dbraw/zinc/93/80/75/573938075.db2.gz SRAPBSLOBWBHHF-UHFFFAOYSA-N 0 0 152.153 0.542 10 0 ACAERN CC1(C)CC=C2CNN=C2C1=O 238197866 573938078 /nfs/dbraw/zinc/93/80/78/573938078.db2.gz XFLLUDMZMSIMIT-ZCFIWIBFSA-N 0 0 164.208 0.727 10 0 ACAERN NC(=O)CNCc1cnoc1C1CC1 585364451 573938081 /nfs/dbraw/zinc/93/80/81/573938081.db2.gz NPQOWLOEIWSTDK-UHFFFAOYSA-N 0 0 195.222 0.127 10 0 ACAERN O=c1ccon1C[C@@H]1CCCO1 306374502 573938226 /nfs/dbraw/zinc/93/82/26/573938226.db2.gz UXOVGVBQFFBQPQ-ZETCQYMHSA-N 0 0 169.180 0.620 10 0 ACAERN CC(C)=CC[NH+]1CC(CO)C1 84989697 573939054 /nfs/dbraw/zinc/93/90/54/573939054.db2.gz ICHUMDZMAPSVAZ-UHFFFAOYSA-N 0 0 155.241 0.877 10 0 ACAERN CCC(=O)C[C@@H]1CCOC1=O 238201474 573939059 /nfs/dbraw/zinc/93/90/59/573939059.db2.gz JYKHJARTKWQINK-LURJTMIESA-N 0 0 156.181 0.919 10 0 ACAERN CNC(=O)[C@H](C)NCc1ccc(C)o1 42341965 573939086 /nfs/dbraw/zinc/93/90/86/573939086.db2.gz BYXSOPJFLLFSOF-QMMMGPOBSA-N 0 0 196.250 0.812 10 0 ACAERN CCOC1CC([NH2+]C/C=C\C(=O)[O-])C1 308467823 573939089 /nfs/dbraw/zinc/93/90/89/573939089.db2.gz ISMZZNQJKPSKDG-ARJAWSKDSA-N 0 0 199.250 0.784 10 0 ACAERN CC1(C)CC(=O)[C@@H]2O[C@]2(C)[C@H]1O 238201038 573939115 /nfs/dbraw/zinc/93/91/15/573939115.db2.gz LWCZGPHMQJSWCT-ZKWXMUAHSA-N 0 0 170.208 0.504 10 0 ACAERN CC[C@@H](COC)NC(=O)[C@@H](O)CC 308469105 573939134 /nfs/dbraw/zinc/93/91/34/573939134.db2.gz JWSBILJMWMVKND-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN CC(=O)NCc1cnoc1C 585363814 573939139 /nfs/dbraw/zinc/93/91/39/573939139.db2.gz QUGUJDPLYULOSK-UHFFFAOYSA-N 0 0 154.169 0.619 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1[NH2+]Cc1ccncc1 259245652 573939142 /nfs/dbraw/zinc/93/91/42/573939142.db2.gz LZCVRBBSYAHPTF-IUCAKERBSA-N 0 0 192.218 0.644 10 0 ACAERN CC1(c2noc([C@H](N)CCO)n2)CC1 87548417 573939161 /nfs/dbraw/zinc/93/91/61/573939161.db2.gz GPMSYGZVDDMWBK-ZCFIWIBFSA-N 0 0 197.238 0.503 10 0 ACAERN CCN(CC)c1ccnc(C(=N)N)n1 308467784 573939208 /nfs/dbraw/zinc/93/92/08/573939208.db2.gz AEERZUCFCMFSFF-UHFFFAOYSA-N 0 0 193.254 0.607 10 0 ACAERN CC[C@H](C)C(=O)CS(C)(=O)=O 87539810 573939232 /nfs/dbraw/zinc/93/92/32/573939232.db2.gz ATTDACHCNSAUOA-LURJTMIESA-N 0 0 178.253 0.646 10 0 ACAERN COCCC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 259245856 573939274 /nfs/dbraw/zinc/93/92/74/573939274.db2.gz KVRAJSOVZJCLBH-BRPSZJMVSA-N 0 0 199.250 0.285 10 0 ACAERN CCC(=O)C[C@@H](O)OC 238200806 573939329 /nfs/dbraw/zinc/93/93/29/573939329.db2.gz QQRFIQNSLILCQX-LURJTMIESA-N 0 0 132.159 0.320 10 0 ACAERN CCC/C=C\C(=O)N[C@@H]1C[C@@H]1CO 308467474 573939392 /nfs/dbraw/zinc/93/93/92/573939392.db2.gz JKYYKRUNYVCYDS-UVSMVFJQSA-N 0 0 183.251 0.840 10 0 ACAERN NC(=O)N1C[C@@H]2CC[C@H]1C2 42350416 573939397 /nfs/dbraw/zinc/93/93/97/573939397.db2.gz FORRGLPDDNDNGK-RITPCOANSA-N 0 0 140.186 0.549 10 0 ACAERN COc1ccc(N)c(NCC(N)=O)c1 87543739 573939399 /nfs/dbraw/zinc/93/93/99/573939399.db2.gz BJDXZGWMSZELOO-UHFFFAOYSA-N 0 0 195.222 0.175 10 0 ACAERN CC(C)[C@@]1(C(=O)[O-])C[C@H]1C[NH3+] 238200515 573939403 /nfs/dbraw/zinc/93/94/03/573939403.db2.gz NPILJSZFVDDEFP-XPUUQOCRSA-N 0 0 157.213 0.692 10 0 ACAERN O=C(c1ccoc1)N1CC(CO)C1 84987026 573939405 /nfs/dbraw/zinc/93/94/05/573939405.db2.gz XUWQODPHZWJZKO-UHFFFAOYSA-N 0 0 181.191 0.344 10 0 ACAERN CONC(=O)c1cccc(N)c1C 110402124 573939416 /nfs/dbraw/zinc/93/94/16/573939416.db2.gz KFIWSPFMEGTLEY-UHFFFAOYSA-N 0 0 180.207 0.868 10 0 ACAERN O=C(C1CCCC1)N1CC(CO)C1 84987151 573939424 /nfs/dbraw/zinc/93/94/24/573939424.db2.gz NMMCNGUWMHQITN-UHFFFAOYSA-N 0 0 183.251 0.627 10 0 ACAERN CN(C(N)=O)c1ccccc1CNO 258184200 573939428 /nfs/dbraw/zinc/93/94/28/573939428.db2.gz WSSHKCNAEHIRPC-UHFFFAOYSA-N 0 0 195.222 0.680 10 0 ACAERN C/C=C/C[NH+]1CC(CO)C1 84989197 573939430 /nfs/dbraw/zinc/93/94/30/573939430.db2.gz ICHZHGUYPSVHDT-NSCUHMNNSA-N 0 0 141.214 0.487 10 0 ACAERN CN(CC[C@H]1CCCO1)C(=O)CO 308468266 573939450 /nfs/dbraw/zinc/93/94/50/573939450.db2.gz JRKHNFCNJOHHKG-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN O=C(c1ccccn1)N1CC(CO)C1 84986790 573939455 /nfs/dbraw/zinc/93/94/55/573939455.db2.gz CSMUDNUQMQFBDJ-UHFFFAOYSA-N 0 0 192.218 0.146 10 0 ACAERN O=C(C1CC=CC1)N1CC(CO)C1 84987012 573939462 /nfs/dbraw/zinc/93/94/62/573939462.db2.gz GYGSFEZGVLQYFO-UHFFFAOYSA-N 0 0 181.235 0.403 10 0 ACAERN CNc1cc(N2CCCC2)nc(N)n1 81199188 573939466 /nfs/dbraw/zinc/93/94/66/573939466.db2.gz PAYVXARNGFRUNW-UHFFFAOYSA-N 0 0 193.254 0.701 10 0 ACAERN CCC(=O)C[C@@H](OC)C(=O)OC 238201027 573939535 /nfs/dbraw/zinc/93/95/35/573939535.db2.gz BXHNKEDESOKOBH-SSDOTTSWSA-N 0 0 174.196 0.544 10 0 ACAERN OCC1C[NH+](C[C@@H]2CCCO2)C1 84988633 573939553 /nfs/dbraw/zinc/93/95/53/573939553.db2.gz WZXIWZABALXGAK-VIFPVBQESA-N 0 0 171.240 0.090 10 0 ACAERN CC1(c2noc([C@@H](N)CO)n2)CC1 87548404 573939556 /nfs/dbraw/zinc/93/95/56/573939556.db2.gz SCPSKIHIOJELMH-YFKPBYRVSA-N 0 0 183.211 0.113 10 0 ACAERN CNC(=O)[C@@H](C)NCc1cc(C)no1 44991522 573939558 /nfs/dbraw/zinc/93/95/58/573939558.db2.gz FYFMTOUXJJNZLQ-SSDOTTSWSA-N 0 0 197.238 0.207 10 0 ACAERN COCCO[C@@H](C)C(=O)OC(C)C 308468317 573939565 /nfs/dbraw/zinc/93/95/65/573939565.db2.gz JSUQAOOFZUAXHW-QMMMGPOBSA-N 0 0 190.239 0.990 10 0 ACAERN OCC1C[NH+](C[C@@H]2CCCCO2)C1 84989240 573939570 /nfs/dbraw/zinc/93/95/70/573939570.db2.gz XBGAZWPWAMVHMH-JTQLQIEISA-N 0 0 185.267 0.480 10 0 ACAERN CC[C@@H](C)C(=O)C[S@@](C)=O 87542297 573939577 /nfs/dbraw/zinc/93/95/77/573939577.db2.gz KHDXRAQJKGXYEQ-LDWIPMOCSA-N 0 0 162.254 0.980 10 0 ACAERN CCC/C=C\C(=O)N[C@@H]1C[C@H]1CO 308467468 573939586 /nfs/dbraw/zinc/93/95/86/573939586.db2.gz JKYYKRUNYVCYDS-CGECUYNFSA-N 0 0 183.251 0.840 10 0 ACAERN CC[C@](C)(O)Cn1nncc1C(C)=O 308467366 573939591 /nfs/dbraw/zinc/93/95/91/573939591.db2.gz HRPNIAZWZMDNEI-VIFPVBQESA-N 0 0 197.238 0.642 10 0 ACAERN Cc1cc(C(=O)N2CC(CO)C2)on1 84986989 573939607 /nfs/dbraw/zinc/93/96/07/573939607.db2.gz UZNOZMTYPBHPRJ-UHFFFAOYSA-N 0 0 196.206 0.047 10 0 ACAERN O[C@@H]1COC[C@@H]1c1cncs1 687949327 573939688 /nfs/dbraw/zinc/93/96/88/573939688.db2.gz JOWKFABRVRGJIR-NTSWFWBYSA-N 0 0 171.221 0.618 10 0 ACAERN CC(C)([NH3+])Cc1n[n-]c(=S)o1 259247489 573941895 /nfs/dbraw/zinc/94/18/95/573941895.db2.gz QFUHPTYSLRMYIV-UHFFFAOYSA-N 0 0 173.241 0.638 10 0 ACAERN C/C=C\[C@](C)(O)CCO 216134751 573941943 /nfs/dbraw/zinc/94/19/43/573941943.db2.gz YGGGRLBHULFVSA-AVALRIAPSA-N 0 0 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/nfs/dbraw/zinc/94/67/52/573946752.db2.gz AATNDYAEGKGZEK-ZCFIWIBFSA-N 0 0 183.163 0.597 10 0 ACAERN CCC(=O)N1CCC[C@H]1O 238205394 573946756 /nfs/dbraw/zinc/94/67/56/573946756.db2.gz KWJQQWYRZSLQAZ-SSDOTTSWSA-N 0 0 143.186 0.337 10 0 ACAERN C=C=C(C)COCCO 238204039 573946759 /nfs/dbraw/zinc/94/67/59/573946759.db2.gz LAVSKGYDRFLFLB-UHFFFAOYSA-N 0 0 128.171 0.727 10 0 ACAERN Cc1cn([C@H]2COC[C@@H]2O)c(C)n1 715076346 573946773 /nfs/dbraw/zinc/94/67/73/573946773.db2.gz LYSKVYPHDYSSEK-IUCAKERBSA-N 0 0 182.223 0.432 10 0 ACAERN COC[C@H](CO)c1cccnc1 258186931 573948830 /nfs/dbraw/zinc/94/88/30/573948830.db2.gz OTVQZODKRKVKGJ-VIFPVBQESA-N 0 0 167.208 0.804 10 0 ACAERN Cc1oncc1C[NH2+]CCCO 585365075 573946724 /nfs/dbraw/zinc/94/67/24/573946724.db2.gz AWUCCZQKXZXLKZ-UHFFFAOYSA-N 0 0 170.212 0.455 10 0 ACAERN Cc1cnc(C2=N[C@H](C)C(=O)N2)nc1 235676272 573948260 /nfs/dbraw/zinc/94/82/60/573948260.db2.gz IMRIXRYODYKOMA-ZCFIWIBFSA-N 0 0 190.206 0.050 10 0 ACAERN CC[NH2+]Cc1[nH]ncc1C(=O)[O-] 257914606 573948281 /nfs/dbraw/zinc/94/82/81/573948281.db2.gz MNLOUYWKPYDXPP-UHFFFAOYSA-N 0 0 169.184 0.217 10 0 ACAERN CCCCOCCNC(=S)NN 45108360 573948812 /nfs/dbraw/zinc/94/88/12/573948812.db2.gz BPJKMXUAQDZQQG-UHFFFAOYSA-N 0 0 191.300 0.141 10 0 ACAERN C[C@H]1N=C(C[C@@H]2CCCCO2)NC1=O 235673378 573948832 /nfs/dbraw/zinc/94/88/32/573948832.db2.gz MQBXDRGGZCERIP-SFYZADRCSA-N 0 0 196.250 0.862 10 0 ACAERN Cc1nccnc1-c1ccc(=O)[nH]n1 235833963 573949220 /nfs/dbraw/zinc/94/92/20/573949220.db2.gz AUHMZKMCFFPLOR-UHFFFAOYSA-N 0 0 188.190 0.535 10 0 ACAERN O=C1CCNN1CC1CCCC1 258522893 573949224 /nfs/dbraw/zinc/94/92/24/573949224.db2.gz MODVTUZHZBTHAH-UHFFFAOYSA-N 0 0 168.240 0.914 10 0 ACAERN CCCN1C=C(C(N)=O)CCC1 238215284 573948314 /nfs/dbraw/zinc/94/83/14/573948314.db2.gz JBOMDAUUMMYNDM-UHFFFAOYSA-N 0 0 168.240 0.861 10 0 ACAERN Cn1cc([C@@H](O)c2cncs2)cn1 87573700 573948332 /nfs/dbraw/zinc/94/83/32/573948332.db2.gz AOCNECARKFEYOM-MRVPVSSYSA-N 0 0 195.247 0.958 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCC[C@@H]1CO 42433090 573948380 /nfs/dbraw/zinc/94/83/80/573948380.db2.gz YFMKAIXMCQYFMU-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN CC(=O)[C@H](F)[C@H]1CCOC1 258522870 573948429 /nfs/dbraw/zinc/94/84/29/573948429.db2.gz MNBAUOFAGAZCCB-BQBZGAKWSA-N 0 0 146.161 0.950 10 0 ACAERN CCc1cc(=O)[nH]c(CCOC)n1 42436344 573948463 /nfs/dbraw/zinc/94/84/63/573948463.db2.gz GKSBPRYYFOVWMA-UHFFFAOYSA-N 0 0 182.223 0.521 10 0 ACAERN CC1(C)CCCN(CCO)C1=O 238205311 573948468 /nfs/dbraw/zinc/94/84/68/573948468.db2.gz AOQBTCPYKOPBEP-UHFFFAOYSA-N 0 0 171.240 0.627 10 0 ACAERN CC[C@H](N)c1nc(CCOC)no1 42436257 573948481 /nfs/dbraw/zinc/94/84/81/573948481.db2.gz QNWAWJHWMBCKAT-LURJTMIESA-N 0 0 185.227 0.668 10 0 ACAERN COCC(=O)Nc1nnc(C2CC2)o1 81565619 573948491 /nfs/dbraw/zinc/94/84/91/573948491.db2.gz FCNQBTZJMNWCFV-UHFFFAOYSA-N 0 0 197.194 0.532 10 0 ACAERN Cn1cc([C@H](N)c2cncs2)cn1 87573778 573948493 /nfs/dbraw/zinc/94/84/93/573948493.db2.gz AHRGATGSWWPORI-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1ccnc1[C@@H](O)c1cncs1 87572962 573948505 /nfs/dbraw/zinc/94/85/05/573948505.db2.gz WVTOSTHQASJJPT-ZETCQYMHSA-N 0 0 195.247 0.958 10 0 ACAERN CC1(C)[C@@H](CC(N)=O)C[C@H]1C(N)=O 238204219 573948510 /nfs/dbraw/zinc/94/85/10/573948510.db2.gz KZWYEVJEFYYGEO-RITPCOANSA-N 0 0 184.239 0.009 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1CO 42433107 573948522 /nfs/dbraw/zinc/94/85/22/573948522.db2.gz KNFPRCBBAAQWOS-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN CC[C@@H](C)CNS(C)(=O)=O 81570477 573948608 /nfs/dbraw/zinc/94/86/08/573948608.db2.gz AQFSEEQDZIASMJ-ZCFIWIBFSA-N 0 0 165.258 0.582 10 0 ACAERN CCn1ncc(C[NH2+]C)c1C(=O)[O-] 257914633 573948624 /nfs/dbraw/zinc/94/86/24/573948624.db2.gz MNTHEFPFIRAISM-UHFFFAOYSA-N 0 0 183.211 0.321 10 0 ACAERN CNc1ncnc(C)c1F 85005570 573948633 /nfs/dbraw/zinc/94/86/33/573948633.db2.gz NYFWZLOPKCGUCX-UHFFFAOYSA-N 0 0 141.149 0.966 10 0 ACAERN Cc1[nH]c(N(C)C)nc(=NN)c1F 85006154 573948708 /nfs/dbraw/zinc/94/87/08/573948708.db2.gz DONPEEHNNQMVLR-UHFFFAOYSA-N 0 0 185.206 0.276 10 0 ACAERN CC[C@@H](C)n1nnc2c1CCNC2 85004576 573948740 /nfs/dbraw/zinc/94/87/40/573948740.db2.gz JISDWOJJCQEWDP-SSDOTTSWSA-N 0 0 180.255 0.895 10 0 ACAERN O=C(C1C[C@@H]2C[C@@H]2C1)N1CC(CO)C1 87565184 573948860 /nfs/dbraw/zinc/94/88/60/573948860.db2.gz QTTXSVHYPJFXGH-ULKQDVFKSA-N 0 0 195.262 0.483 10 0 ACAERN CC(C)OC(=O)C=C(N)N 104080938 573948872 /nfs/dbraw/zinc/94/88/72/573948872.db2.gz ZVWPDJQEKLAOHT-UHFFFAOYSA-N 0 0 144.174 0.264 10 0 ACAERN CC(=O)[C@H](O)C(=O)Nc1ccccc1 238206262 573948875 /nfs/dbraw/zinc/94/88/75/573948875.db2.gz ONYNWXYJHIEOGS-VIFPVBQESA-N 0 0 193.202 0.575 10 0 ACAERN OCCc1nc(Cc2ccco2)no1 257915161 573948913 /nfs/dbraw/zinc/94/89/13/573948913.db2.gz FTEZTBRBFQKSNP-UHFFFAOYSA-N 0 0 194.190 0.788 10 0 ACAERN Cc1c([C@@H](C)N(O)C(N)=O)cnn1C 74238281 573948958 /nfs/dbraw/zinc/94/89/58/573948958.db2.gz WGPQLAJWKYPVBO-ZCFIWIBFSA-N 0 0 198.226 0.559 10 0 ACAERN C[C@H](C[NH2+]CCC(=O)[O-])N(C)C 45107512 573948959 /nfs/dbraw/zinc/94/89/59/573948959.db2.gz OCVLRINSPRLUMM-SSDOTTSWSA-N 0 0 174.244 0.001 10 0 ACAERN CC(C)Cn1cnc(=O)c(N)c1 257914366 573949037 /nfs/dbraw/zinc/94/90/37/573949037.db2.gz NTUZKRHKMISLSE-UHFFFAOYSA-N 0 0 167.212 0.482 10 0 ACAERN CC(C)[C@@]1(O)CC=C(CO)[C@H](O)C1 238206128 573949098 /nfs/dbraw/zinc/94/90/98/573949098.db2.gz GNBOXCBYXQBJQZ-NXEZZACHSA-N 0 0 186.251 0.447 10 0 ACAERN CC1(C)CC2=C(NCCCNC2=O)O1 238205221 573949119 /nfs/dbraw/zinc/94/91/19/573949119.db2.gz NLBVLVRYOAGUHS-UHFFFAOYSA-N 0 0 196.250 0.506 10 0 ACAERN Cn1cc([C@@H](N)c2cncs2)cn1 87573780 573949161 /nfs/dbraw/zinc/94/91/61/573949161.db2.gz AHRGATGSWWPORI-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN CC(C)[C@](C)(O)[C@]1(O)CCC1=O 238205017 573949175 /nfs/dbraw/zinc/94/91/75/573949175.db2.gz ZGVLWFYEDYLRFF-IUCAKERBSA-N 0 0 172.224 0.487 10 0 ACAERN CNC(=O)NCC1CC1 104083304 573949228 /nfs/dbraw/zinc/94/92/28/573949228.db2.gz DAGKIVOAMBHKAB-UHFFFAOYSA-N 0 0 128.175 0.325 10 0 ACAERN CC1(C)Oc2ccc[n+]([O-])c2NC1=O 238204632 573949240 /nfs/dbraw/zinc/94/92/40/573949240.db2.gz ZMGKMBGCZCRBBA-UHFFFAOYSA-N 0 0 194.190 0.430 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N(C)CC(N)=S 45060031 573949249 /nfs/dbraw/zinc/94/92/49/573949249.db2.gz RONPSZLHEZSSON-WDSKDSINSA-N 0 0 186.280 0.387 10 0 ACAERN CC(=O)CN1N[C@@H](C(C)(C)C)CC1=O 257907863 573949280 /nfs/dbraw/zinc/94/92/80/573949280.db2.gz WRMGXCDNVPCJGP-MRVPVSSYSA-N 0 0 198.266 0.727 10 0 ACAERN NC(=O)C(=O)c1ccc2ncoc2c1 259026025 573949293 /nfs/dbraw/zinc/94/92/93/573949293.db2.gz AXFAAVFBSQKIMI-UHFFFAOYSA-N 0 0 190.158 0.496 10 0 ACAERN C[C@H]1N=C(C[C@H]2CCCO2)NC1=O 235673508 573949297 /nfs/dbraw/zinc/94/92/97/573949297.db2.gz SUWJERUJOGTZDP-RNFRBKRXSA-N 0 0 182.223 0.472 10 0 ACAERN c1nnc([C@H]2CSCCN2)o1 257907730 573949307 /nfs/dbraw/zinc/94/93/07/573949307.db2.gz PXYYGINSLDUUPF-RXMQYKEDSA-N 0 0 171.225 0.447 10 0 ACAERN CCC(=O)[C@H](O)C1CCOCC1 259025563 573949315 /nfs/dbraw/zinc/94/93/15/573949315.db2.gz DJVUELXHSPXZSS-SECBINFHSA-N 0 0 172.224 0.753 10 0 ACAERN CC(C)[C@@H](C)n1ncc(C(N)=O)c1N 238206322 573949318 /nfs/dbraw/zinc/94/93/18/573949318.db2.gz MSVNSBPQJLMXSL-ZCFIWIBFSA-N 0 0 196.254 0.781 10 0 ACAERN CCOCC1=NC(C)=CS1(=O)=O 257915014 573949319 /nfs/dbraw/zinc/94/93/19/573949319.db2.gz QKVHDHAONFJCLR-UHFFFAOYSA-N 0 0 189.236 0.711 10 0 ACAERN CC(C)O[C@H]1OC(=O)C2=C1COCN2 238204054 573949353 /nfs/dbraw/zinc/94/93/53/573949353.db2.gz VLTPHIAVPLHZOB-VIFPVBQESA-N 0 0 199.206 0.126 10 0 ACAERN OCC[C@@H]1CCNC(=S)O1 257915160 573949382 /nfs/dbraw/zinc/94/93/82/573949382.db2.gz BGAZZMUYOZEZGP-YFKPBYRVSA-N 0 0 161.226 0.032 10 0 ACAERN CC[C@H](C)Cn1nnc2c1CCNC2 85004737 573949401 /nfs/dbraw/zinc/94/94/01/573949401.db2.gz ZPNDSELXUBHKIR-QMMMGPOBSA-N 0 0 194.282 0.970 10 0 ACAERN OCC[C@H]1CCNC(=S)O1 257913733 573949402 /nfs/dbraw/zinc/94/94/02/573949402.db2.gz BGAZZMUYOZEZGP-RXMQYKEDSA-N 0 0 161.226 0.032 10 0 ACAERN CC(=O)[C@@H](F)[C@@H]1CCOC1 258522874 573949482 /nfs/dbraw/zinc/94/94/82/573949482.db2.gz MNBAUOFAGAZCCB-RNFRBKRXSA-N 0 0 146.161 0.950 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C2(CCCCC2)CO1 257914689 573949483 /nfs/dbraw/zinc/94/94/83/573949483.db2.gz XJJDAJQJLYXKRT-MRVPVSSYSA-N 0 0 199.250 0.762 10 0 ACAERN CC(C)(C)n1[n-]c2c(c1=O)CC[NH2+]C2 257907698 573949590 /nfs/dbraw/zinc/94/95/90/573949590.db2.gz ZRYTVAKXMCVJRQ-UHFFFAOYSA-N 0 0 195.266 0.577 10 0 ACAERN C[C@H](O)CN1C(=O)CC2(CCC2)N1C 257914778 573949504 /nfs/dbraw/zinc/94/95/04/573949504.db2.gz XKXFWFXQLCAJRC-QMMMGPOBSA-N 0 0 198.266 0.369 10 0 ACAERN NOC[C@H](O)c1ccccc1O 258522781 573949552 /nfs/dbraw/zinc/94/95/52/573949552.db2.gz MLALDLOXZIYOOP-QMMMGPOBSA-N 0 0 169.180 0.316 10 0 ACAERN CCCN(CC(N)=S)C(=O)OC 45093277 573949554 /nfs/dbraw/zinc/94/95/54/573949554.db2.gz DGVBSRZXNZTNJM-UHFFFAOYSA-N 0 0 190.268 0.751 10 0 ACAERN Cn1nccc1[C@H](O)c1cncs1 87573609 573949558 /nfs/dbraw/zinc/94/95/58/573949558.db2.gz IIBJGEDYDLHERS-QMMMGPOBSA-N 0 0 195.247 0.958 10 0 ACAERN CC(=O)[C@@H](C)N1CCn2cnnc2C1 81550930 573949597 /nfs/dbraw/zinc/94/95/97/573949597.db2.gz RURPEQLFJCWDGP-SSDOTTSWSA-N 0 0 194.238 0.071 10 0 ACAERN C[C@@H](O)CCN1C(=O)C[C@@H](C)N1C 257907754 573949607 /nfs/dbraw/zinc/94/96/07/573949607.db2.gz PYPWZNITNZFTPQ-HTQZYQBOSA-N 0 0 186.255 0.225 10 0 ACAERN COC[C@@H](C)[C@H]([NH3+])CC(=O)[O-] 127663540 573949719 /nfs/dbraw/zinc/94/97/19/573949719.db2.gz WHDULLHGFQMNDD-PHDIDXHHSA-N 0 0 161.201 0.071 10 0 ACAERN CN(CC(N)=S)C(=O)c1ccon1 45061115 573949746 /nfs/dbraw/zinc/94/97/46/573949746.db2.gz BHRPQFYVEALONY-UHFFFAOYSA-N 0 0 199.235 0.033 10 0 ACAERN CNc1ncnnc1-c1ccc[nH]1 259026108 573949750 /nfs/dbraw/zinc/94/97/50/573949750.db2.gz AYVGUYKHKROFBJ-UHFFFAOYSA-N 0 0 175.195 0.908 10 0 ACAERN COc1ccn2c(=O)[nH]nc2c1 258522899 573949768 /nfs/dbraw/zinc/94/97/68/573949768.db2.gz MOHWCJANWGXHRM-UHFFFAOYSA-N 0 0 165.152 0.444 10 0 ACAERN Nc1nc(-c2cncs2)no1 87572057 573949783 /nfs/dbraw/zinc/94/97/83/573949783.db2.gz OCLXHLDABVWEBV-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Cc1nccnc1-c1n[nH]cc1C=O 235835998 573949825 /nfs/dbraw/zinc/94/98/25/573949825.db2.gz SXVLIPZTTUTZLA-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CO[C@H]1CCC[C@H]1NS(C)(=O)=O 81570396 573949833 /nfs/dbraw/zinc/94/98/33/573949833.db2.gz YEERCVYQKJXJMS-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN COC(=O)CNC(=O)C1C[C@@H]2C[C@@H]2C1 87565502 573949852 /nfs/dbraw/zinc/94/98/52/573949852.db2.gz AHLMLESBOUWQNB-DHBOJHSNSA-N 0 0 197.234 0.322 10 0 ACAERN Nc1ccc2c[nH+]c(CC(=O)[O-])n2c1 258187984 573949863 /nfs/dbraw/zinc/94/98/63/573949863.db2.gz IUJDTBYYZYBLEF-UHFFFAOYSA-N 0 0 191.190 0.544 10 0 ACAERN CC[C@H](C)C(=O)N(C)CC(N)=S 45059996 573949868 /nfs/dbraw/zinc/94/98/68/573949868.db2.gz MQORAXWNDSPIMO-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN COC[C@H](O)c1cncs1 87573635 573949881 /nfs/dbraw/zinc/94/98/81/573949881.db2.gz UCEZSOWZUSPBCI-YFKPBYRVSA-N 0 0 159.210 0.823 10 0 ACAERN CC(C)S(=O)(=O)N[C@@H]1C[C@@H]1C 81570814 573949883 /nfs/dbraw/zinc/94/98/83/573949883.db2.gz MYISCLJUWYRZEQ-NKWVEPMBSA-N 0 0 177.269 0.723 10 0 ACAERN NO[C@@H](CCO)c1cccc(O)c1 257907725 573949886 /nfs/dbraw/zinc/94/98/86/573949886.db2.gz PXXYTQZPHFNJTB-VIFPVBQESA-N 0 0 183.207 0.706 10 0 ACAERN N[C@@H](c1cncnc1)c1cncs1 87573852 573949890 /nfs/dbraw/zinc/94/98/90/573949890.db2.gz ZYJNQJHEXZRVOK-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN CC(C)(C)Cn1nnc2c1CCNC2 85004655 573949894 /nfs/dbraw/zinc/94/98/94/573949894.db2.gz ZEEWXTSMTHTSSU-UHFFFAOYSA-N 0 0 194.282 0.970 10 0 ACAERN C[C@H]([NH2+]CCc1nccn1C)C(=O)[O-] 45134305 573949898 /nfs/dbraw/zinc/94/98/98/573949898.db2.gz KTLYWJSDTGMDSA-ZETCQYMHSA-N 0 0 197.238 0.025 10 0 ACAERN C[C@H]1N=C(C[C@@H]2CCCO2)NC1=O 235673397 573949904 /nfs/dbraw/zinc/94/99/04/573949904.db2.gz SUWJERUJOGTZDP-RQJHMYQMSA-N 0 0 182.223 0.472 10 0 ACAERN COCCc1noc(CNC2CC2)n1 42436288 573949908 /nfs/dbraw/zinc/94/99/08/573949908.db2.gz HFTSOVYDUZDKMP-UHFFFAOYSA-N 0 0 197.238 0.511 10 0 ACAERN CCN(CC)C[C@@H]([NH3+])CC(=O)[O-] 257915645 573949910 /nfs/dbraw/zinc/94/99/10/573949910.db2.gz QTQCHMBVYWPXTN-ZETCQYMHSA-N 0 0 174.244 0.130 10 0 ACAERN CCCS(=O)(=O)[C@@H](CC)CO 259248826 573949919 /nfs/dbraw/zinc/94/99/19/573949919.db2.gz OURDJFHIRJTKQI-ZETCQYMHSA-N 0 0 180.269 0.582 10 0 ACAERN CCCCOCCNC(N)=S 45108085 573949925 /nfs/dbraw/zinc/94/99/25/573949925.db2.gz DUQICQSDNYLLKE-UHFFFAOYSA-N 0 0 176.285 0.636 10 0 ACAERN Cc1[nH]c(-c2nc[nH]n2)nc1O 235838124 573949936 /nfs/dbraw/zinc/94/99/36/573949936.db2.gz LABXJTGDCCLSDP-UHFFFAOYSA-N 0 0 165.156 0.209 10 0 ACAERN C[C@H]1N=C(C[C@@H]2CCOC2)NC1=O 235673428 573949960 /nfs/dbraw/zinc/94/99/60/573949960.db2.gz CKWCCASLEPFIBX-RQJHMYQMSA-N 0 0 182.223 0.330 10 0 ACAERN C[NH+](C)CCn1cc([O-])cn1 257915465 573949976 /nfs/dbraw/zinc/94/99/76/573949976.db2.gz JIXLQAGUCAMBOV-UHFFFAOYSA-N 0 0 155.201 0.150 10 0 ACAERN CC(C)(C)N1C[C@H](CO)OCC1=O 258187728 573949982 /nfs/dbraw/zinc/94/99/82/573949982.db2.gz ZVWBQVJACNLHIS-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN O=C1OC[C@@H]2CCC[C@H]2N1CCO 257913992 573949989 /nfs/dbraw/zinc/94/99/89/573949989.db2.gz QQXFRFKLKKWHSU-JGVFFNPUSA-N 0 0 185.223 0.600 10 0 ACAERN c1ncn(C2CSC2)n1 258522805 573950003 /nfs/dbraw/zinc/95/00/03/573950003.db2.gz MLOHOOHDNMVPOT-UHFFFAOYSA-N 0 0 141.199 0.566 10 0 ACAERN Cn1nccc1[C@@H](O)c1cncs1 87573611 573950013 /nfs/dbraw/zinc/95/00/13/573950013.db2.gz IIBJGEDYDLHERS-MRVPVSSYSA-N 0 0 195.247 0.958 10 0 ACAERN Cc1ccc([C@H](N)C(N)=O)o1 259025360 573950078 /nfs/dbraw/zinc/95/00/78/573950078.db2.gz JCSFTBLJSBHUCF-LURJTMIESA-N 0 0 154.169 0.073 10 0 ACAERN Cn1ccnc1[C@H](N)c1cncs1 87573798 573950092 /nfs/dbraw/zinc/95/00/92/573950092.db2.gz UVIACMXLIVBWDO-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN CC(C)C1([C@@H]2N=C(N)NC2=O)CCC1 686129877 573950107 /nfs/dbraw/zinc/95/01/07/573950107.db2.gz FVHXAWRITOGXTA-SSDOTTSWSA-N 0 0 195.266 0.835 10 0 ACAERN C[C@H]1N=C(C[C@H]2CCOC2)NC1=O 235673527 573950108 /nfs/dbraw/zinc/95/01/08/573950108.db2.gz CKWCCASLEPFIBX-RNFRBKRXSA-N 0 0 182.223 0.330 10 0 ACAERN COCC(=O)c1cncs1 87572505 573950148 /nfs/dbraw/zinc/95/01/48/573950148.db2.gz OSOQKXWMKJMYNJ-UHFFFAOYSA-N 0 0 157.194 0.972 10 0 ACAERN CC(=O)[C@@H](F)[C@H]1CCOC1 258522873 573950173 /nfs/dbraw/zinc/95/01/73/573950173.db2.gz MNBAUOFAGAZCCB-NKWVEPMBSA-N 0 0 146.161 0.950 10 0 ACAERN CN(CC(N)=S)C(=O)c1ccoc1 45060094 573950211 /nfs/dbraw/zinc/95/02/11/573950211.db2.gz GTSBFVWXQVDONN-UHFFFAOYSA-N 0 0 198.247 0.638 10 0 ACAERN N[C@@H](c1cnccn1)c1cncs1 87573864 573950233 /nfs/dbraw/zinc/95/02/33/573950233.db2.gz ZOLCJNKAFGEINY-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN CCc1c(C)nc(CCOC)[nH]c1=O 42436348 573950241 /nfs/dbraw/zinc/95/02/41/573950241.db2.gz PTECIDROUOLBCH-UHFFFAOYSA-N 0 0 196.250 0.830 10 0 ACAERN CCc1nnc2c(N)cc(Cl)nn12 257913723 573950266 /nfs/dbraw/zinc/95/02/66/573950266.db2.gz BFUIAMMYXJYBKP-UHFFFAOYSA-N 0 0 197.629 0.922 10 0 ACAERN [NH3+][C@H](CNc1cccs1)C(=O)[O-] 259025767 573950268 /nfs/dbraw/zinc/95/02/68/573950268.db2.gz ZANBITDCBKXFMY-RXMQYKEDSA-N 0 0 186.236 0.572 10 0 ACAERN CNC(=O)N1CCCC1 104082014 573950277 /nfs/dbraw/zinc/95/02/77/573950277.db2.gz PGDJNYRGYGTFFG-UHFFFAOYSA-N 0 0 128.175 0.422 10 0 ACAERN O=C1OC[C@H]2CCC[C@H]2N1CCO 257913988 573950291 /nfs/dbraw/zinc/95/02/91/573950291.db2.gz QQXFRFKLKKWHSU-HTQZYQBOSA-N 0 0 185.223 0.600 10 0 ACAERN c1nnc([C@@H]2CSCCN2)o1 257907731 573950309 /nfs/dbraw/zinc/95/03/09/573950309.db2.gz PXYYGINSLDUUPF-YFKPBYRVSA-N 0 0 171.225 0.447 10 0 ACAERN CC(C)S(=O)(=O)NC1CCC1 81570891 573950324 /nfs/dbraw/zinc/95/03/24/573950324.db2.gz BFNLZONGSIHANA-UHFFFAOYSA-N 0 0 177.269 0.867 10 0 ACAERN C[C@H]1N=C(C2CCC2)NC1=O 235672702 573950328 /nfs/dbraw/zinc/95/03/28/573950328.db2.gz VUBKMESPBQZPQC-RXMQYKEDSA-N 0 0 152.197 0.703 10 0 ACAERN CC(C)C1([C@H]2N=C(N)NC2=O)CCC1 686129878 573950334 /nfs/dbraw/zinc/95/03/34/573950334.db2.gz FVHXAWRITOGXTA-ZETCQYMHSA-N 0 0 195.266 0.835 10 0 ACAERN O=C([O-])Cc1cnn([C@H]2CCC[NH2+]2)c1 257907752 573950342 /nfs/dbraw/zinc/95/03/42/573950342.db2.gz ZSWIGWKDZPYEQJ-QMMMGPOBSA-N 0 0 195.222 0.392 10 0 ACAERN CC(C)S(=O)(=O)N[C@@H]1C[C@H]1C 81570810 573950344 /nfs/dbraw/zinc/95/03/44/573950344.db2.gz MYISCLJUWYRZEQ-RNFRBKRXSA-N 0 0 177.269 0.723 10 0 ACAERN CC(C)(C)S(=O)(=O)NC1CC1 81568142 573950377 /nfs/dbraw/zinc/95/03/77/573950377.db2.gz DTGFRGSPQGPDML-UHFFFAOYSA-N 0 0 177.269 0.867 10 0 ACAERN CCC(=O)NC(=O)NC(C)C 238208098 573950380 /nfs/dbraw/zinc/95/03/80/573950380.db2.gz KGWXXMXSDWAMIL-UHFFFAOYSA-N 0 0 158.201 0.631 10 0 ACAERN CC1(c2noc(CO)n2)CC1 87554140 573950382 /nfs/dbraw/zinc/95/03/82/573950382.db2.gz AVUHBUJRUXYLKY-UHFFFAOYSA-N 0 0 154.169 0.613 10 0 ACAERN CNc1cccc(C(N)=S)n1 81598910 573950401 /nfs/dbraw/zinc/95/04/01/573950401.db2.gz RAAFKZDTUOTGHS-UHFFFAOYSA-N 0 0 167.237 0.758 10 0 ACAERN CC1(C)CCC(=O)[C@H]2[C@@H]1CO[C@H]2O 238207180 573950530 /nfs/dbraw/zinc/95/05/30/573950530.db2.gz DGACSVDUJHCBKY-NBEYISGCSA-N 0 0 184.235 0.957 10 0 ACAERN CCC(O)(CC)[C@H]1CCC(=O)N1 238207718 573950560 /nfs/dbraw/zinc/95/05/60/573950560.db2.gz GRURPTPHYYPJAF-SSDOTTSWSA-N 0 0 171.240 0.816 10 0 ACAERN COCc1ccn(-c2ncccn2)n1 85020221 573950580 /nfs/dbraw/zinc/95/05/80/573950580.db2.gz MGDJJBAOBJNLBG-UHFFFAOYSA-N 0 0 190.206 0.809 10 0 ACAERN OC[C@H](O)c1cccc(C2(O)CC2)c1 258186819 573950589 /nfs/dbraw/zinc/95/05/89/573950589.db2.gz WZGPUJUQHHLSJS-JTQLQIEISA-N 0 0 194.230 0.694 10 0 ACAERN CNC(=O)CNc1nc(C)cnc1C 87555641 573950637 /nfs/dbraw/zinc/95/06/37/573950637.db2.gz RESRHQVNUHUXSW-UHFFFAOYSA-N 0 0 194.238 0.251 10 0 ACAERN CC(C)[C@]1(C(=O)[O-])C[C@@H]1C[NH3+] 238207421 573950651 /nfs/dbraw/zinc/95/06/51/573950651.db2.gz NPILJSZFVDDEFP-HTRCEHHLSA-N 0 0 157.213 0.692 10 0 ACAERN CC(=O)Nc1ncnc2c1ncn2C 197847832 573950655 /nfs/dbraw/zinc/95/06/55/573950655.db2.gz AOCNRGZXFHYDPV-UHFFFAOYSA-N 0 0 191.194 0.322 10 0 ACAERN N[C@H](c1cncnc1)c1cncs1 87573853 573950658 /nfs/dbraw/zinc/95/06/58/573950658.db2.gz ZYJNQJHEXZRVOK-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN [NH3+][C@@H](CNc1cccs1)C(=O)[O-] 259025768 573950678 /nfs/dbraw/zinc/95/06/78/573950678.db2.gz ZANBITDCBKXFMY-YFKPBYRVSA-N 0 0 186.236 0.572 10 0 ACAERN CCC(O)(CC)[C@@H](O)OC 238207156 573950695 /nfs/dbraw/zinc/95/06/95/573950695.db2.gz HYRXCBKHMANSKB-LURJTMIESA-N 0 0 148.202 0.502 10 0 ACAERN CC(C)CCOCCNC(N)=S 45108084 573950712 /nfs/dbraw/zinc/95/07/12/573950712.db2.gz KZQKEXGZGBYBIQ-UHFFFAOYSA-N 0 0 190.312 0.882 10 0 ACAERN CC1(c2ncnc(N)n2)CC1 87554259 573950748 /nfs/dbraw/zinc/95/07/48/573950748.db2.gz NOAYNHAVFYQVOV-UHFFFAOYSA-N 0 0 150.185 0.505 10 0 ACAERN CCc1nn(C)c(N[C@@H](C)CO)c1N 85020828 573950750 /nfs/dbraw/zinc/95/07/50/573950750.db2.gz YBXYVBCFRNUTOI-LURJTMIESA-N 0 0 198.270 0.357 10 0 ACAERN CCC(=O)[C@@H](O)C1CCOCC1 259025565 573950757 /nfs/dbraw/zinc/95/07/57/573950757.db2.gz DJVUELXHSPXZSS-VIFPVBQESA-N 0 0 172.224 0.753 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1CCC[C@@H]1CO 42433091 573950766 /nfs/dbraw/zinc/95/07/66/573950766.db2.gz YFMKAIXMCQYFMU-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN CCOc1nc(N)co1 257909681 573950773 /nfs/dbraw/zinc/95/07/73/573950773.db2.gz POQUSAKXRDZJGQ-UHFFFAOYSA-N 0 0 128.131 0.656 10 0 ACAERN CCCCOCCN1C(=O)C=CC1=O 45107945 573950776 /nfs/dbraw/zinc/95/07/76/573950776.db2.gz YQQNLCVFQBVPCQ-UHFFFAOYSA-N 0 0 197.234 0.728 10 0 ACAERN CCCc1nn(C)c(NC)c1N 85021525 573950800 /nfs/dbraw/zinc/95/08/00/573950800.db2.gz GBLOCEGJRUXEFO-UHFFFAOYSA-N 0 0 168.244 0.997 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cncs1 87573799 573950801 /nfs/dbraw/zinc/95/08/01/573950801.db2.gz UVIACMXLIVBWDO-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN CC[C@@H](N)c1nc(CCOC)no1 42436258 573950803 /nfs/dbraw/zinc/95/08/03/573950803.db2.gz QNWAWJHWMBCKAT-ZCFIWIBFSA-N 0 0 185.227 0.668 10 0 ACAERN CC1(c2nc(CO)c[nH]2)CC1 87554066 573950821 /nfs/dbraw/zinc/95/08/21/573950821.db2.gz PYEKMBNCTCFOQY-UHFFFAOYSA-N 0 0 152.197 0.954 10 0 ACAERN CCS(=O)(=O)N[C@@H]1CC1(C)C 81572207 573950826 /nfs/dbraw/zinc/95/08/26/573950826.db2.gz WTQVFUYTLGJYKY-ZCFIWIBFSA-N 0 0 177.269 0.724 10 0 ACAERN CC(C)S(=O)(=O)N[C@H]1C[C@H]1C 81570804 573950832 /nfs/dbraw/zinc/95/08/32/573950832.db2.gz MYISCLJUWYRZEQ-RQJHMYQMSA-N 0 0 177.269 0.723 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1CO 42433106 573950851 /nfs/dbraw/zinc/95/08/51/573950851.db2.gz KNFPRCBBAAQWOS-SFYZADRCSA-N 0 0 187.239 0.306 10 0 ACAERN CO[C@H]1CCC[C@@H]1NS(C)(=O)=O 81570389 573950859 /nfs/dbraw/zinc/95/08/59/573950859.db2.gz YEERCVYQKJXJMS-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CO[C@H]1CCC[C@H]1NC(C)=O 81559010 573950901 /nfs/dbraw/zinc/95/09/01/573950901.db2.gz JLTBRZFTFUFDKK-SFYZADRCSA-N 0 0 157.213 0.690 10 0 ACAERN CCC[C@](C)([NH2+]CCN)C(=O)[O-] 42429449 573950950 /nfs/dbraw/zinc/95/09/50/573950950.db2.gz QXCBTQFQNVKWOJ-QMMMGPOBSA-N 0 0 174.244 0.178 10 0 ACAERN CN(CNN)c1cccc(F)c1 259248037 573950963 /nfs/dbraw/zinc/95/09/63/573950963.db2.gz ZSSONOMYLHFPCT-UHFFFAOYSA-N 0 0 169.203 0.683 10 0 ACAERN CCC(O)(CC)c1cc(=O)[nH]c(=O)[nH]1 238207909 573952959 /nfs/dbraw/zinc/95/29/59/573952959.db2.gz IQDNUSHEKNDTSC-UHFFFAOYSA-N 0 0 198.222 0.071 10 0 ACAERN CCN1C(=O)C(C)(C)CS1(=O)=O 259248384 573953121 /nfs/dbraw/zinc/95/31/21/573953121.db2.gz MFKFORRSNHGISK-UHFFFAOYSA-N 0 0 191.252 0.205 10 0 ACAERN CC(=O)Nc1nnc(C2CC2)o1 81558963 573953137 /nfs/dbraw/zinc/95/31/37/573953137.db2.gz QLYNJDBEUNFZKN-UHFFFAOYSA-N 0 0 167.168 0.905 10 0 ACAERN NNCNc1ccc2c(c1)CCCO2 259027220 573953156 /nfs/dbraw/zinc/95/31/56/573953156.db2.gz HSQXTVDJCMGDEE-UHFFFAOYSA-N 0 0 193.250 0.844 10 0 ACAERN Cc1nc(N)nc(CC2CC2)n1 87584183 573953159 /nfs/dbraw/zinc/95/31/59/573953159.db2.gz CUTXDWXHXDJTAY-UHFFFAOYSA-N 0 0 164.212 0.715 10 0 ACAERN Nc1c[nH]c(COc2cccnc2)n1 257909686 573952962 /nfs/dbraw/zinc/95/29/62/573952962.db2.gz POYSQADNYUMKEU-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN C[C@@H](O)CC[C@](C)(C[NH3+])C(=O)[O-] 235230118 573953054 /nfs/dbraw/zinc/95/30/54/573953054.db2.gz WGYIEWUEGSOKQN-HTRCEHHLSA-N 0 0 175.228 0.197 10 0 ACAERN CC(C)(C)N1C[C@@H](CO)OCC1=O 258187730 573952579 /nfs/dbraw/zinc/95/25/79/573952579.db2.gz ZVWBQVJACNLHIS-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN CCC(=O)N1[C@H]2CC[C@@H]1CC(=O)NC2 238206864 573952601 /nfs/dbraw/zinc/95/26/01/573952601.db2.gz SIOBHJKZHMSXPN-SFYZADRCSA-N 0 0 196.250 0.276 10 0 ACAERN Cc1ccnc(C2=N[C@H](C)C(=O)N2)c1 235675118 573952656 /nfs/dbraw/zinc/95/26/56/573952656.db2.gz JKYBVBWORSXSHJ-SSDOTTSWSA-N 0 0 189.218 0.655 10 0 ACAERN COC[C@@H](CO)c1cccnc1 258186928 573952693 /nfs/dbraw/zinc/95/26/93/573952693.db2.gz OTVQZODKRKVKGJ-SECBINFHSA-N 0 0 167.208 0.804 10 0 ACAERN CCS(=O)(=O)N[C@H]1CC1(C)C 81572211 573953065 /nfs/dbraw/zinc/95/30/65/573953065.db2.gz WTQVFUYTLGJYKY-LURJTMIESA-N 0 0 177.269 0.724 10 0 ACAERN CC1(C)CCC(=O)[C@@H]2[C@@H](O)OC[C@@H]21 238207124 573952723 /nfs/dbraw/zinc/95/27/23/573952723.db2.gz DGACSVDUJHCBKY-ZQARSLAVSA-N 0 0 184.235 0.957 10 0 ACAERN O=C1[C@H](O)CCN1c1cccc(F)c1 259249389 573952728 /nfs/dbraw/zinc/95/27/28/573952728.db2.gz FEGASACAZIYSLC-SECBINFHSA-N 0 0 195.193 0.923 10 0 ACAERN CC(C)[C@]1(C(=O)[O-])CC[NH2+]1 238207244 573952736 /nfs/dbraw/zinc/95/27/36/573952736.db2.gz QWHSSBBXWJKBQE-ZETCQYMHSA-N 0 0 143.186 0.459 10 0 ACAERN CCC(=O)N1[C@@H](O)CC[C@H]1C 238206678 573952739 /nfs/dbraw/zinc/95/27/39/573952739.db2.gz MFWNVNZRPWEAAW-SVRRBLITSA-N 0 0 157.213 0.726 10 0 ACAERN CON(C)S(=O)(=O)C(F)F 81567603 573952754 /nfs/dbraw/zinc/95/27/54/573952754.db2.gz OPEMCTUUEOIKOW-UHFFFAOYSA-N 0 0 175.156 0.032 10 0 ACAERN CON(C)S(=O)(=O)C(F)(F)F 81567633 573952763 /nfs/dbraw/zinc/95/27/63/573952763.db2.gz BXIPCNNVPNBIQL-UHFFFAOYSA-N 0 0 193.146 0.329 10 0 ACAERN C[C@H](C[NH2+]CCCC(=O)[O-])N(C)C 45107534 573952769 /nfs/dbraw/zinc/95/27/69/573952769.db2.gz QMNFBPBNGONGPV-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN CN(CC(N)=S)C(=O)C1CCC1 45060004 573952800 /nfs/dbraw/zinc/95/28/00/573952800.db2.gz WIMKAMCLNBRZMJ-UHFFFAOYSA-N 0 0 186.280 0.531 10 0 ACAERN COC(=O)[C@@H]1CCC(=O)n2ccnc21 259587298 573952825 /nfs/dbraw/zinc/95/28/25/573952825.db2.gz KWULHCZLWUZIEZ-ZCFIWIBFSA-N 0 0 194.190 0.574 10 0 ACAERN CC[C@](N)(C(=O)OC)[C@@H](C)F 258461950 573952862 /nfs/dbraw/zinc/95/28/62/573952862.db2.gz HDHLOTSQFGYYKV-IYSWYEEDSA-N 0 0 163.192 0.625 10 0 ACAERN CCOC(=O)C(=O)N(C)C1CCC1 127679624 573952909 /nfs/dbraw/zinc/95/29/09/573952909.db2.gz POBMIOGIMKFTDQ-UHFFFAOYSA-N 0 0 185.223 0.560 10 0 ACAERN CC1(C)[C@@H](CO)CC(=O)N1C1CC1 259248215 573952931 /nfs/dbraw/zinc/95/29/31/573952931.db2.gz MBUKLTWMTBQLFQ-SSDOTTSWSA-N 0 0 183.251 0.768 10 0 ACAERN Cc1c(O)nc(CC2CC2)[nH]c1=O 87580528 573952940 /nfs/dbraw/zinc/95/29/40/573952940.db2.gz AMIOGOLQIWAEIY-UHFFFAOYSA-N 0 0 180.207 0.736 10 0 ACAERN CCc1nn(C)c(NC[C@@H](C)O)c1N 85020824 573952964 /nfs/dbraw/zinc/95/29/64/573952964.db2.gz KVPMCNUTSARYPQ-ZCFIWIBFSA-N 0 0 198.270 0.357 10 0 ACAERN C[C@H]1N=C(Cc2ccccn2)NC1=O 235674156 573952981 /nfs/dbraw/zinc/95/29/81/573952981.db2.gz QPFISYFDYUJADJ-SSDOTTSWSA-N 0 0 189.218 0.541 10 0 ACAERN CCc1nn(C)c(NC[C@H](C)O)c1N 85020826 573952990 /nfs/dbraw/zinc/95/29/90/573952990.db2.gz KVPMCNUTSARYPQ-LURJTMIESA-N 0 0 198.270 0.357 10 0 ACAERN CC(C)[C@]1(C(N)=O)CCC(=O)O1 238206800 573952998 /nfs/dbraw/zinc/95/29/98/573952998.db2.gz XMJRFBUVZBPIHS-QMMMGPOBSA-N 0 0 171.196 0.204 10 0 ACAERN COC(=O)[C@@](C)(CON)C(C)C 257920971 573960196 /nfs/dbraw/zinc/96/01/96/573960196.db2.gz RMQDMTVIAKWHID-QMMMGPOBSA-N 0 0 175.228 0.712 10 0 ACAERN CC(O)(O)[C@H]1CCCC[C@H]1O 238209445 573954091 /nfs/dbraw/zinc/95/40/91/573954091.db2.gz FARCCNSQQFWBHA-NKWVEPMBSA-N 0 0 160.213 0.238 10 0 ACAERN CC(C)[C@]1(C)O[C@H](CO)CN1C 238209160 573954096 /nfs/dbraw/zinc/95/40/96/573954096.db2.gz WDYWJORVBQKRDL-IUCAKERBSA-N 0 0 173.256 0.682 10 0 ACAERN NC(=S)c1cccc(=O)[nH]1 81618907 573954142 /nfs/dbraw/zinc/95/41/42/573954142.db2.gz CGTHVOQHIAQYHJ-UHFFFAOYSA-N 0 0 154.194 0.009 10 0 ACAERN OCc1nnc(CC2CC2)[nH]1 87584213 573954147 /nfs/dbraw/zinc/95/41/47/573954147.db2.gz IXGWCADBJLVYEK-UHFFFAOYSA-N 0 0 153.185 0.250 10 0 ACAERN CCCCNc1nncnn1 238210794 573954150 /nfs/dbraw/zinc/95/41/50/573954150.db2.gz LEVJAJIAFJHWIE-UHFFFAOYSA-N 0 0 153.189 0.479 10 0 ACAERN C[C@H]1N=C([C@@H]2CCCO2)NC1=O 235674358 573954166 /nfs/dbraw/zinc/95/41/66/573954166.db2.gz PLMGASFHOWRPJS-RITPCOANSA-N 0 0 168.196 0.082 10 0 ACAERN Cc1nc(=S)[nH]c(C)c1CCO 257915668 573954194 /nfs/dbraw/zinc/95/41/94/573954194.db2.gz IRXJEKCQPCCLAG-UHFFFAOYSA-N 0 0 184.264 0.917 10 0 ACAERN CCn1nc(C)c(N)c1N[C@H](C)CO 85022434 573954202 /nfs/dbraw/zinc/95/42/02/573954202.db2.gz TWTKLMHLSJBTBV-ZCFIWIBFSA-N 0 0 198.270 0.586 10 0 ACAERN C[N@@H+]1CC2CC(C2)[C@H]1C(=O)[O-] 258462129 573954213 /nfs/dbraw/zinc/95/42/13/573954213.db2.gz HHQUPARCTZXZGP-AHXFUIDQSA-N 0 0 155.197 0.411 10 0 ACAERN CC1=C(CO)[C@@H](O)CCC1 238210111 573954290 /nfs/dbraw/zinc/95/42/90/573954290.db2.gz ZTEPXOOXWHPHFQ-QMMMGPOBSA-N 0 0 142.198 0.840 10 0 ACAERN CCNC(=S)NC(C)=O 104086603 573954310 /nfs/dbraw/zinc/95/43/10/573954310.db2.gz UTTBCHOYUKYOAM-UHFFFAOYSA-N 0 0 146.215 0.017 10 0 ACAERN C[N@@H+]1CC[C@H](CCO)[C@@H](F)C1 257909702 573954323 /nfs/dbraw/zinc/95/43/23/573954323.db2.gz AGRLWRNCVDIYMA-SFYZADRCSA-N 0 0 161.220 0.659 10 0 ACAERN CSc1cc(N)on1 87584245 573954324 /nfs/dbraw/zinc/95/43/24/573954324.db2.gz MBRMBGUNAWRMRM-UHFFFAOYSA-N 0 0 130.172 0.979 10 0 ACAERN C[N@@H+]1CC2CC(C2)[C@@H]1C(=O)[O-] 258462131 573954366 /nfs/dbraw/zinc/95/43/66/573954366.db2.gz HHQUPARCTZXZGP-KPGICGJXSA-N 0 0 155.197 0.411 10 0 ACAERN CCCCNc1ncnc2n[nH]nc12 238210527 573954388 /nfs/dbraw/zinc/95/43/88/573954388.db2.gz MIMXCBAXQJEURZ-UHFFFAOYSA-N 0 0 192.226 0.960 10 0 ACAERN CC[C@@H]1Oc2ccc(N)nc2NC1=O 76750261 573954404 /nfs/dbraw/zinc/95/44/04/573954404.db2.gz ZBDLMBRUGYAWHR-YFKPBYRVSA-N 0 0 193.206 0.773 10 0 ACAERN CCCCNc1[nH]c(N)nc(=O)c1N 238210002 573954407 /nfs/dbraw/zinc/95/44/07/573954407.db2.gz NNTKWYLIDDGYSE-UHFFFAOYSA-N 0 0 197.242 0.559 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1CO 238209731 573957057 /nfs/dbraw/zinc/95/70/57/573957057.db2.gz YBEBTKHWHSAKCA-RITPCOANSA-N 0 0 130.187 0.386 10 0 ACAERN CC[C@]1(CO)CCOC1 85041806 573957064 /nfs/dbraw/zinc/95/70/64/573957064.db2.gz NPNGSPWMEWDRFX-SSDOTTSWSA-N 0 0 130.187 0.795 10 0 ACAERN Nc1ncc([C@@H]2CCOC2)o1 259249992 573957028 /nfs/dbraw/zinc/95/70/28/573957028.db2.gz LDCOUQSGZMYWEU-RXMQYKEDSA-N 0 0 154.169 0.761 10 0 ACAERN CCCN(CCO)c1ccncn1 42453395 573957030 /nfs/dbraw/zinc/95/70/30/573957030.db2.gz MBHYBRLLOHOLMH-UHFFFAOYSA-N 0 0 181.239 0.685 10 0 ACAERN OC[C@]1(C[C@@H]2CCCO2)CCOC1 85042015 573957094 /nfs/dbraw/zinc/95/70/94/573957094.db2.gz PLRGLGIYCBRQOR-VHSXEESVSA-N 0 0 186.251 0.955 10 0 ACAERN C[C@@H](CO)CN1C(=O)C[C@@H](C)N1C 257911453 573957097 /nfs/dbraw/zinc/95/70/97/573957097.db2.gz QIHSBBIXJDRUQM-HTQZYQBOSA-N 0 0 186.255 0.082 10 0 ACAERN CCCN(CCO)c1ccc(N)cn1 42452676 573957120 /nfs/dbraw/zinc/95/71/20/573957120.db2.gz ZCGKFAADOFHUCG-UHFFFAOYSA-N 0 0 195.266 0.873 10 0 ACAERN CN[C@@H](NN)c1cc(F)ccc1OC 259250318 573957114 /nfs/dbraw/zinc/95/71/14/573957114.db2.gz NPVNQWICJKYDKR-VIFPVBQESA-N 0 0 199.229 0.516 10 0 ACAERN Nc1ccc2c(c1O)CC(=O)N2 257912600 573956125 /nfs/dbraw/zinc/95/61/25/573956125.db2.gz MHDODGIJNVAMDW-UHFFFAOYSA-N 0 0 164.164 0.469 10 0 ACAERN NC(=O)[C@]1(O)CCC[C@H](C2CC2)C1 81648650 573956137 /nfs/dbraw/zinc/95/61/37/573956137.db2.gz UWLAMLNHRRJNOR-WPRPVWTQSA-N 0 0 183.251 0.803 10 0 ACAERN CC1(C)C(=O)[C@@H]2C[C@@H]2[C@@H]1O 238209732 573956176 /nfs/dbraw/zinc/95/61/76/573956176.db2.gz NBAFBFYQUPYDCE-JKUQZMGJSA-N 0 0 140.182 0.592 10 0 ACAERN CCC[N@H+](CCO)[C@@H](CC)C(=O)[O-] 42453013 573956184 /nfs/dbraw/zinc/95/61/84/573956184.db2.gz NLWDGIFVSRRBEV-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN CCC[N@H+](CCO)[C@H](C)CC(=O)[O-] 42453001 573956199 /nfs/dbraw/zinc/95/61/99/573956199.db2.gz ARUWCIDXNKYDEV-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN C=C=C(C)OCCO 238209882 573956201 /nfs/dbraw/zinc/95/62/01/573956201.db2.gz OJVYSGVNKDDNCT-UHFFFAOYSA-N 0 0 114.144 0.684 10 0 ACAERN CC[C@@H](C[C@H](C)O)N1C(=O)CCC1=O 716872740 573956216 /nfs/dbraw/zinc/95/62/16/573956216.db2.gz OZWPOWUFYJZSKC-YUMQZZPRSA-N 0 0 199.250 0.685 10 0 ACAERN CC1=C(CO)[C@H](CO)C1 238210181 573956236 /nfs/dbraw/zinc/95/62/36/573956236.db2.gz PUESTFGYLADOET-LURJTMIESA-N 0 0 128.171 0.307 10 0 ACAERN OC[C@@]1(C[C@@H]2CCCO2)CCOC1 85042011 573956292 /nfs/dbraw/zinc/95/62/92/573956292.db2.gz PLRGLGIYCBRQOR-UWVGGRQHSA-N 0 0 186.251 0.955 10 0 ACAERN Clc1cc2c(nn1)NCCO2 257911984 573956304 /nfs/dbraw/zinc/95/63/04/573956304.db2.gz AYEGOSKZSHBRBU-UHFFFAOYSA-N 0 0 171.587 0.934 10 0 ACAERN CN1C[C@H](C2CC2)OC(=O)N1 257911787 573956320 /nfs/dbraw/zinc/95/63/20/573956320.db2.gz AOVVLAOJQWYUSA-ZCFIWIBFSA-N 0 0 156.185 0.352 10 0 ACAERN C=C=C1C(=O)O[C@H](O)C1(C)C 238209921 573956369 /nfs/dbraw/zinc/95/63/69/573956369.db2.gz ZQTHQYMEOCRBEU-ZETCQYMHSA-N 0 0 154.165 0.599 10 0 ACAERN Cc1cnccc1C1=N[C@H](C)C(=O)N1 235675967 573956392 /nfs/dbraw/zinc/95/63/92/573956392.db2.gz OMDXIGDGWYNTGC-SSDOTTSWSA-N 0 0 189.218 0.655 10 0 ACAERN Cc1cc(C[C@@H](C)CO)n(C)n1 85038834 573956394 /nfs/dbraw/zinc/95/63/94/573956394.db2.gz SPDQNWRTPKNGAS-SSDOTTSWSA-N 0 0 168.240 0.899 10 0 ACAERN CC1(C)CCC[C@@H]([C@H](O)CO)C1=O 238208774 573956425 /nfs/dbraw/zinc/95/64/25/573956425.db2.gz XVQANYQPLZPJFN-JGVFFNPUSA-N 0 0 186.251 0.735 10 0 ACAERN CCC(=O)NC1=C(C(N)=O)CCCC1 238208883 573956821 /nfs/dbraw/zinc/95/68/21/573956821.db2.gz BURXCSYENOXMBU-UHFFFAOYSA-N 0 0 196.250 0.826 10 0 ACAERN CCCCNc1nnc(=O)[nH]n1 238210694 573956525 /nfs/dbraw/zinc/95/65/25/573956525.db2.gz UYIVHDAVJLJZJU-UHFFFAOYSA-N 0 0 169.188 0.184 10 0 ACAERN O=C1C/C(=C/C2CCC2)C(=O)N1 87586326 573956545 /nfs/dbraw/zinc/95/65/45/573956545.db2.gz IRGQFASSVZBGEX-DAXSKMNVSA-N 0 0 165.192 0.759 10 0 ACAERN CCCN(CCO)c1ncc(N)cn1 42452678 573956593 /nfs/dbraw/zinc/95/65/93/573956593.db2.gz MMPFPTHPZPVWJK-UHFFFAOYSA-N 0 0 196.254 0.268 10 0 ACAERN OC[C@H]1CC(C2CCC2)=NO1 87586279 573956597 /nfs/dbraw/zinc/95/65/97/573956597.db2.gz PSJQATJGFARVOP-SSDOTTSWSA-N 0 0 155.197 0.924 10 0 ACAERN [NH3+][C@@H](C[C@H](F)C1CC1)C(=O)[O-] 257911815 573956656 /nfs/dbraw/zinc/95/66/56/573956656.db2.gz APIRHZDKVNEPNY-WDSKDSINSA-N 0 0 161.176 0.537 10 0 ACAERN CCCNC=S 104149704 573956659 /nfs/dbraw/zinc/95/66/59/573956659.db2.gz YVPULJLCGDRSNL-UHFFFAOYSA-N 0 0 103.190 0.943 10 0 ACAERN Cc1nc2cc([C@@H]([NH3+])O)ccc2[nH]1 259249977 573956661 /nfs/dbraw/zinc/95/66/61/573956661.db2.gz GJHYUCWKBPKHDQ-VIFPVBQESA-N 0 0 177.207 0.821 10 0 ACAERN COCCC[C@@]1(C)OC[C@H](CO)O1 258463997 573956663 /nfs/dbraw/zinc/95/66/63/573956663.db2.gz DNRWEYNUUVWSOP-IUCAKERBSA-N 0 0 190.239 0.537 10 0 ACAERN CN1C[C@@H](C2CC2)OC(=O)N1 257911714 573956666 /nfs/dbraw/zinc/95/66/66/573956666.db2.gz AOVVLAOJQWYUSA-LURJTMIESA-N 0 0 156.185 0.352 10 0 ACAERN CCC[N@H+](CCO)C[C@@H](C)C(=O)[O-] 42453005 573956689 /nfs/dbraw/zinc/95/66/89/573956689.db2.gz FOELPSGPYDCCHD-MRVPVSSYSA-N 0 0 189.255 0.411 10 0 ACAERN NC(=O)[C@@]1(O)CCC[C@@H](C2CC2)C1 81648657 573956735 /nfs/dbraw/zinc/95/67/35/573956735.db2.gz UWLAMLNHRRJNOR-PSASIEDQSA-N 0 0 183.251 0.803 10 0 ACAERN NOC[C@H](O)C1CCCCC1 257911463 573956755 /nfs/dbraw/zinc/95/67/55/573956755.db2.gz AKAUTVJNHZGKDX-QMMMGPOBSA-N 0 0 159.229 0.818 10 0 ACAERN O=C1NC[C@H](C2CCC2)O1 87586392 573956801 /nfs/dbraw/zinc/95/68/01/573956801.db2.gz CXTLTYUIJXNUBQ-ZCFIWIBFSA-N 0 0 141.170 0.895 10 0 ACAERN O=CC1=NO[C@H](C2CC2)C1 257911467 573956772 /nfs/dbraw/zinc/95/67/72/573956772.db2.gz AKDMJSHLKWXKOQ-ZETCQYMHSA-N 0 0 139.154 0.740 10 0 ACAERN Cc1nc(C[C@H](C[NH3+])C(=O)[O-])c(C)o1 74238382 573956780 /nfs/dbraw/zinc/95/67/80/573956780.db2.gz YEZQZDWPFOMAEP-SSDOTTSWSA-N 0 0 198.222 0.493 10 0 ACAERN CC1=C(CO)CC[C@@H]1CO 238209868 573956798 /nfs/dbraw/zinc/95/67/98/573956798.db2.gz IBTYHXAPJVPFGL-SSDOTTSWSA-N 0 0 142.198 0.698 10 0 ACAERN Nc1cnc2n1CCC[C@H]2O 257911485 573956799 /nfs/dbraw/zinc/95/67/99/573956799.db2.gz AKTVPXSJYCDTIO-RXMQYKEDSA-N 0 0 153.185 0.293 10 0 ACAERN CC(O)(O)[C@H]1CCCC[C@@H]1O 238209428 573956842 /nfs/dbraw/zinc/95/68/42/573956842.db2.gz FARCCNSQQFWBHA-BQBZGAKWSA-N 0 0 160.213 0.238 10 0 ACAERN C=C=C(CO)[C@@H](O)C(C)C 238210198 573956867 /nfs/dbraw/zinc/95/68/67/573956867.db2.gz DLQFTEIIRAUXOD-QMMMGPOBSA-N 0 0 142.198 0.707 10 0 ACAERN CC(C)Cn1nc(N)nc1N 87586858 573956873 /nfs/dbraw/zinc/95/68/73/573956873.db2.gz JDUDIHWMVKOEOS-UHFFFAOYSA-N 0 0 155.205 0.099 10 0 ACAERN CC[C@@H](C[C@@H](C)O)N1C(=O)CCC1=O 716872735 573956902 /nfs/dbraw/zinc/95/69/02/573956902.db2.gz OZWPOWUFYJZSKC-SFYZADRCSA-N 0 0 199.250 0.685 10 0 ACAERN CC(C)NC(=O)c1sncc1N 258188735 573956948 /nfs/dbraw/zinc/95/69/48/573956948.db2.gz UARUQRQPPIJXKZ-UHFFFAOYSA-N 0 0 185.252 0.864 10 0 ACAERN CCN(C)C(=S)NC 104150371 573956949 /nfs/dbraw/zinc/95/69/49/573956949.db2.gz GISPSVBIIRUSAH-UHFFFAOYSA-N 0 0 132.232 0.442 10 0 ACAERN Cn1cc(C[C@@]2(CO)CCOC2)cn1 85041728 573956962 /nfs/dbraw/zinc/95/69/62/573956962.db2.gz PZXZIXGPKOEQDU-SNVBAGLBSA-N 0 0 196.250 0.362 10 0 ACAERN CCC[N@H+](CCO)C[C@H](C)C(=O)[O-] 42453007 573956964 /nfs/dbraw/zinc/95/69/64/573956964.db2.gz FOELPSGPYDCCHD-QMMMGPOBSA-N 0 0 189.255 0.411 10 0 ACAERN CCC(=O)NC1OCC(C)(C)CO1 238209211 573956980 /nfs/dbraw/zinc/95/69/80/573956980.db2.gz VICVJAASHHKUAL-UHFFFAOYSA-N 0 0 187.239 0.869 10 0 ACAERN O=CC1=NO[C@@H](C2CC2)C1 257911465 573956990 /nfs/dbraw/zinc/95/69/90/573956990.db2.gz AKDMJSHLKWXKOQ-SSDOTTSWSA-N 0 0 139.154 0.740 10 0 ACAERN CC(C)[C@@]12NC(=O)[C@@H](C)[C@@H]1OC2=O 238210005 573957004 /nfs/dbraw/zinc/95/70/04/573957004.db2.gz VSAUNAVYOMJBRP-ATVXKPNKSA-N 0 0 183.207 0.073 10 0 ACAERN CCCN(CCO)c1ccc(N)nc1 42452612 573957019 /nfs/dbraw/zinc/95/70/19/573957019.db2.gz NNDJXEWYGOEZFY-UHFFFAOYSA-N 0 0 195.266 0.873 10 0 ACAERN Cc1nc(C2CCC2)c(N)n1N 87586008 573958229 /nfs/dbraw/zinc/95/82/29/573958229.db2.gz YGZYYORMMDNZTR-UHFFFAOYSA-N 0 0 166.228 0.755 10 0 ACAERN COCCOCC[C@@H](C)CO 85038812 573958044 /nfs/dbraw/zinc/95/80/44/573958044.db2.gz RVBSQUVIAAKNQW-MRVPVSSYSA-N 0 0 162.229 0.668 10 0 ACAERN C[C@H](CO)CN1C(=O)C[C@@H](C)N1C 257911455 573958047 /nfs/dbraw/zinc/95/80/47/573958047.db2.gz QIHSBBIXJDRUQM-JGVFFNPUSA-N 0 0 186.255 0.082 10 0 ACAERN CC[NH+]1CC(CC(=O)[O-])C1 81743471 573958080 /nfs/dbraw/zinc/95/80/80/573958080.db2.gz QLUHGFZXCBFJHB-UHFFFAOYSA-N 0 0 143.186 0.413 10 0 ACAERN CCC[C@H](O)CCc1nnnn1C 687949632 573958088 /nfs/dbraw/zinc/95/80/88/573958088.db2.gz WCTPZKAPTRVTCJ-ZETCQYMHSA-N 0 0 184.243 0.304 10 0 ACAERN CC(C)Oc1ncc2c(n1)CNC2 257911464 573958096 /nfs/dbraw/zinc/95/80/96/573958096.db2.gz QIMLOWQBGFZXIU-UHFFFAOYSA-N 0 0 179.223 0.867 10 0 ACAERN OC[C@@H]1CC(C2CCC2)=NO1 87586278 573958110 /nfs/dbraw/zinc/95/81/10/573958110.db2.gz PSJQATJGFARVOP-ZETCQYMHSA-N 0 0 155.197 0.924 10 0 ACAERN OC[C@@]1(C[C@H]2CCCO2)CCOC1 85042008 573958125 /nfs/dbraw/zinc/95/81/25/573958125.db2.gz PLRGLGIYCBRQOR-ZJUUUORDSA-N 0 0 186.251 0.955 10 0 ACAERN CCOc1nc(N)cn1C 257911724 573958145 /nfs/dbraw/zinc/95/81/45/573958145.db2.gz PVULUFRCXAPHKQ-UHFFFAOYSA-N 0 0 141.174 0.401 10 0 ACAERN O=C1N[C@H](C2CCC2)CO1 87586387 573958168 /nfs/dbraw/zinc/95/81/68/573958168.db2.gz FYWUHTNUSOLBGJ-LURJTMIESA-N 0 0 141.170 0.895 10 0 ACAERN NC1=NC(=O)N[C@@H]1C1CCC1 87586803 573958189 /nfs/dbraw/zinc/95/81/89/573958189.db2.gz VTHPAMXXLDZYPC-RXMQYKEDSA-N 0 0 153.185 0.445 10 0 ACAERN C=CC(=O)N(C)C[C@H]1CCCO1 42465598 573958193 /nfs/dbraw/zinc/95/81/93/573958193.db2.gz ZVWUGALSBJYGPC-MRVPVSSYSA-N 0 0 169.224 0.810 10 0 ACAERN O=C([O-])[C@@H]1CS[C@H](C2CCC2)[NH2+]1 87585520 573958215 /nfs/dbraw/zinc/95/82/15/573958215.db2.gz SUUDFMRHAWRFBR-NKWVEPMBSA-N 0 0 187.264 0.902 10 0 ACAERN C[C@]12CCC(=O)N[C@@H]1CCC2=O 197156169 573959624 /nfs/dbraw/zinc/95/96/24/573959624.db2.gz UDWCKBGXYPKABO-MUWHJKNJSA-N 0 0 167.208 0.634 10 0 ACAERN O=C([O-])[C@H]1CS[C@H](C2CCC2)[NH2+]1 87585522 573958307 /nfs/dbraw/zinc/95/83/07/573958307.db2.gz SUUDFMRHAWRFBR-RNFRBKRXSA-N 0 0 187.264 0.902 10 0 ACAERN CC(C)(C)n1nc(N)nc1N 87586848 573958347 /nfs/dbraw/zinc/95/83/47/573958347.db2.gz RJONLPGIYLWYBJ-UHFFFAOYSA-N 0 0 155.205 0.198 10 0 ACAERN COC(=O)[C@H](ON)c1ccc(F)cc1 257912118 573958354 /nfs/dbraw/zinc/95/83/54/573958354.db2.gz WZWHXBFJUKRLMP-MRVPVSSYSA-N 0 0 199.181 0.930 10 0 ACAERN O=C1C[C@H](C2CCC2)N1 87586349 573958357 /nfs/dbraw/zinc/95/83/57/573958357.db2.gz ADFQJLYOULGJDH-ZCFIWIBFSA-N 0 0 125.171 0.675 10 0 ACAERN C[C@H]1CC(=O)OC[C@@H](C)C1=O 197154914 573958358 /nfs/dbraw/zinc/95/83/58/573958358.db2.gz GLXGLRIWPOVBFZ-NTSWFWBYSA-N 0 0 156.181 0.775 10 0 ACAERN CC(C)OC(=O)C(=O)C1CC1 197147024 573958381 /nfs/dbraw/zinc/95/83/81/573958381.db2.gz GBRTUNKJDOSECB-UHFFFAOYSA-N 0 0 156.181 0.917 10 0 ACAERN CC1C(=O)C(=O)O[C@H]1CCCO 238212314 573958403 /nfs/dbraw/zinc/95/84/03/573958403.db2.gz CKNYACAPTRXWRO-LURJTMIESA-N 0 0 172.180 0.516 10 0 ACAERN O=C([O-])[C@@H]1CS[C@@H](C2CCC2)[NH2+]1 87585521 573958416 /nfs/dbraw/zinc/95/84/16/573958416.db2.gz SUUDFMRHAWRFBR-BQBZGAKWSA-N 0 0 187.264 0.902 10 0 ACAERN CCCC(=O)N(C)[C@@H](C)C(N)=S 45146210 573958427 /nfs/dbraw/zinc/95/84/27/573958427.db2.gz JGOASNZCYSLYCD-LURJTMIESA-N 0 0 188.296 0.920 10 0 ACAERN O=C([O-])CC1C[NH+]([C@H]2CCOC2)C1 81743537 573958438 /nfs/dbraw/zinc/95/84/38/573958438.db2.gz XYRRMLDWMCZARQ-QMMMGPOBSA-N 0 0 185.223 0.182 10 0 ACAERN C[N@H+]1CC=C([C@H](F)C(=O)[O-])CC1 257912763 573958439 /nfs/dbraw/zinc/95/84/39/573958439.db2.gz QLUAAFRQGXGFCU-ZETCQYMHSA-N 0 0 173.187 0.671 10 0 ACAERN NOC[C@@H](O)C1CCCCC1 257911461 573958466 /nfs/dbraw/zinc/95/84/66/573958466.db2.gz AKAUTVJNHZGKDX-MRVPVSSYSA-N 0 0 159.229 0.818 10 0 ACAERN Cc1cccc(-n2nc(N)nc2N)c1 87586850 573958467 /nfs/dbraw/zinc/95/84/67/573958467.db2.gz HLIRTNMNZQYSCX-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN CCCN1C[C@H](CCO)OCC1=O 257912007 573958504 /nfs/dbraw/zinc/95/85/04/573958504.db2.gz IKVUYORHNNGVLQ-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN COCCC[C@@]1(C)OC[C@@H](CO)O1 258463992 573958511 /nfs/dbraw/zinc/95/85/11/573958511.db2.gz DNRWEYNUUVWSOP-BDAKNGLRSA-N 0 0 190.239 0.537 10 0 ACAERN C[C@H]1N=C(c2ccoc2)NC1=O 235676012 573958513 /nfs/dbraw/zinc/95/85/13/573958513.db2.gz GBBNLAOSMCRXAW-RXMQYKEDSA-N 0 0 164.164 0.545 10 0 ACAERN O=C([O-])[C@@]1(O)CCC[N@@H+](C2CCC2)C1 258190478 573958514 /nfs/dbraw/zinc/95/85/14/573958514.db2.gz VUQZFTIZJQVNTE-SNVBAGLBSA-N 0 0 199.250 0.450 10 0 ACAERN O=C([O-])CC1C[NH+]([C@@H]2CCC[C@H]2O)C1 81744040 573958528 /nfs/dbraw/zinc/95/85/28/573958528.db2.gz MLHSSKPALYRHOF-RKDXNWHRSA-N 0 0 199.250 0.306 10 0 ACAERN Nc1nnc(Cc2cccs2)n1N 87588133 573960625 /nfs/dbraw/zinc/96/06/25/573960625.db2.gz UKTRRRUOGIQUME-UHFFFAOYSA-N 0 0 195.251 0.226 10 0 ACAERN CCCCn1nc(NC)nc1N 87587128 573960639 /nfs/dbraw/zinc/96/06/39/573960639.db2.gz LZBKVUWYDLJILJ-UHFFFAOYSA-N 0 0 169.232 0.702 10 0 ACAERN COCC[C@H](C)NC#N 81714366 573960758 /nfs/dbraw/zinc/96/07/58/573960758.db2.gz PXRQIPBSWBLENQ-LURJTMIESA-N 0 0 128.175 0.482 10 0 ACAERN C[C@H](CO)CCS(C)(=O)=O 85038891 573959579 /nfs/dbraw/zinc/95/95/79/573959579.db2.gz FDUPHKNIZIYEAM-LURJTMIESA-N 0 0 166.242 0.050 10 0 ACAERN CC(=O)N1CCC(C)(C)[C@@H](O)C1 259251487 573959587 /nfs/dbraw/zinc/95/95/87/573959587.db2.gz SRYMBVNECRKHCY-QMMMGPOBSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@H]1CNC(=O)c2cccnc2O1 257913337 573959616 /nfs/dbraw/zinc/95/96/16/573959616.db2.gz BBIJUJIENSHYCS-ZCFIWIBFSA-N 0 0 178.191 0.592 10 0 ACAERN C[NH+](C)Cc1c[nH]nc1C(=O)[O-] 257921255 573961387 /nfs/dbraw/zinc/96/13/87/573961387.db2.gz NRRMTQJXQMYPTD-UHFFFAOYSA-N 0 0 169.184 0.170 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@H]1C1CCC1 87586681 573959641 /nfs/dbraw/zinc/95/96/41/573959641.db2.gz HKUHZEFAAADQQZ-JGVFFNPUSA-N 0 0 169.224 0.849 10 0 ACAERN CC[NH2+][C@@](C)(CN(C)C)C(=O)[O-] 45232286 573959654 /nfs/dbraw/zinc/95/96/54/573959654.db2.gz WKEYOEFICNTTIS-QMMMGPOBSA-N 0 0 174.244 0.001 10 0 ACAERN NOCCc1ccc2c(c1)NC(=O)C2 258189621 573959668 /nfs/dbraw/zinc/95/96/68/573959668.db2.gz XHKDFRXSDVTMKX-UHFFFAOYSA-N 0 0 192.218 0.614 10 0 ACAERN C/C=C(\CC)[C@@H](N)C(=O)OC 238212096 573959702 /nfs/dbraw/zinc/95/97/02/573959702.db2.gz IOWBVIJGPLVTQG-PTYLAXBQSA-N 0 0 157.213 0.843 10 0 ACAERN CC(C)[C@H](O)CC(=O)CF 238211490 573959722 /nfs/dbraw/zinc/95/97/22/573959722.db2.gz SRVNASLJXIBWTA-SSDOTTSWSA-N 0 0 148.177 0.932 10 0 ACAERN COC(=O)C1(F)CCC(O)CC1 257920975 573959749 /nfs/dbraw/zinc/95/97/49/573959749.db2.gz RNBVSLYFAVVDSV-UHFFFAOYSA-N 0 0 176.187 0.803 10 0 ACAERN CC1=C(N)N(N)CC=C1F 238211778 573959755 /nfs/dbraw/zinc/95/97/55/573959755.db2.gz WQISGBHJQQRBJO-UHFFFAOYSA-N 0 0 143.165 0.219 10 0 ACAERN COCC[C@]1(CO)CCOC1 85041737 573959834 /nfs/dbraw/zinc/95/98/34/573959834.db2.gz KFYVLTZYPUSHGB-MRVPVSSYSA-N 0 0 160.213 0.422 10 0 ACAERN [NH3+]CCCc1ncc(C(=O)[O-])o1 257913405 573959838 /nfs/dbraw/zinc/95/98/38/573959838.db2.gz ATUSACOZYQNDRF-UHFFFAOYSA-N 0 0 170.168 0.264 10 0 ACAERN O=C1C[C@@H](C2CCC2)N1 87586348 573959866 /nfs/dbraw/zinc/95/98/66/573959866.db2.gz ADFQJLYOULGJDH-LURJTMIESA-N 0 0 125.171 0.675 10 0 ACAERN CC(C)[NH+]1CC(CC(=O)[O-])C1 81744909 573959875 /nfs/dbraw/zinc/95/98/75/573959875.db2.gz BLWDBDDYKAQVQK-UHFFFAOYSA-N 0 0 157.213 0.801 10 0 ACAERN Cc1cc(C[C@H](C)CO)n(C)n1 85038836 573959896 /nfs/dbraw/zinc/95/98/96/573959896.db2.gz SPDQNWRTPKNGAS-ZETCQYMHSA-N 0 0 168.240 0.899 10 0 ACAERN CC(C)[C@]1(O)CC[C@@](C)(O)[C@@H]1O 238211097 573959940 /nfs/dbraw/zinc/95/99/40/573959940.db2.gz JKQVSYYACKGPKE-DJLDLDEBSA-N 0 0 174.240 0.279 10 0 ACAERN CCC[C@H]1C[C@@H](C(=O)OC)N1 257913066 573959969 /nfs/dbraw/zinc/95/99/69/573959969.db2.gz ARVJPKKPCUCINY-BQBZGAKWSA-N 0 0 157.213 0.690 10 0 ACAERN COc1cnc2c(n1)CCCN2 257913267 573959986 /nfs/dbraw/zinc/95/99/86/573959986.db2.gz ATFVAPMCRXPJBI-UHFFFAOYSA-N 0 0 165.196 0.843 10 0 ACAERN CC1(C)[C@H]2[C@H](O)C(=O)C[C@H]21 238210909 573959992 /nfs/dbraw/zinc/95/99/92/573959992.db2.gz APRKAWFSGGEKOR-QPPQHZFASA-N 0 0 140.182 0.592 10 0 ACAERN C/C=C/C(=O)N[C@@H]1C=C[C@@H](CO)C1 686251510 573960019 /nfs/dbraw/zinc/96/00/19/573960019.db2.gz LRRPFQDPUCJWCP-KHVQUVQLSA-N 0 0 181.235 0.616 10 0 ACAERN CCCC=C(CO)CO 238212482 573960038 /nfs/dbraw/zinc/96/00/38/573960038.db2.gz RWEKGKLAKMKUJK-UHFFFAOYSA-N 0 0 130.187 0.698 10 0 ACAERN CCC[NH+]1CC(CC(=O)[O-])C1 81744640 573960085 /nfs/dbraw/zinc/96/00/85/573960085.db2.gz MQQWBRCPYBTOBA-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN CC(C)[C@H](O)CC1(O)CC1 238211840 573960142 /nfs/dbraw/zinc/96/01/42/573960142.db2.gz BPRFRRCOKPRFOA-SSDOTTSWSA-N 0 0 144.214 0.918 10 0 ACAERN CC(=O)N/C(=C/C(N)=O)C(C)C 238210851 573960147 /nfs/dbraw/zinc/96/01/47/573960147.db2.gz GEOAVJQRYDNZPX-QPJJXVBHSA-N 0 0 170.212 0.148 10 0 ACAERN CC(C)[C@]1(O)CC[C@](C)(O)C[C@@H]1O 238211175 573960157 /nfs/dbraw/zinc/96/01/57/573960157.db2.gz PIMPVDYOTPRZQZ-LPEHRKFASA-N 0 0 188.267 0.669 10 0 ACAERN O=C1NC[C@@H](C2CCC2)O1 87586391 573960172 /nfs/dbraw/zinc/96/01/72/573960172.db2.gz CXTLTYUIJXNUBQ-LURJTMIESA-N 0 0 141.170 0.895 10 0 ACAERN Cn1ncc2ccc(C(N)=O)nc21 197156253 573962118 /nfs/dbraw/zinc/96/21/18/573962118.db2.gz HRLOTCRHZIKUGE-UHFFFAOYSA-N 0 0 176.179 0.067 10 0 ACAERN CC[N@H+](CCOC)C[C@@H](C)C(=O)[O-] 42493671 573960207 /nfs/dbraw/zinc/96/02/07/573960207.db2.gz UTFONLQQHIBDBF-MRVPVSSYSA-N 0 0 189.255 0.675 10 0 ACAERN CCn1nc(NC(C)C)nc1N 87587097 573962210 /nfs/dbraw/zinc/96/22/10/573962210.db2.gz WDVQDESAMVLUEI-UHFFFAOYSA-N 0 0 169.232 0.701 10 0 ACAERN COc1cc2c(cc1CON)OCO2 258189586 573960236 /nfs/dbraw/zinc/96/02/36/573960236.db2.gz XGSOAVGHTRMFRR-UHFFFAOYSA-N 0 0 197.190 0.814 10 0 ACAERN CC1C(=O)C(=O)O[C@@H]1CCCO 238212285 573960241 /nfs/dbraw/zinc/96/02/41/573960241.db2.gz CKNYACAPTRXWRO-ZCFIWIBFSA-N 0 0 172.180 0.516 10 0 ACAERN NC(=O)COc1cncc(Cl)c1 81701445 573960271 /nfs/dbraw/zinc/96/02/71/573960271.db2.gz SGSHIMYKAVOHRC-UHFFFAOYSA-N 0 0 186.598 0.599 10 0 ACAERN C[C@@H](CO)CCS(C)(=O)=O 85038894 573960287 /nfs/dbraw/zinc/96/02/87/573960287.db2.gz FDUPHKNIZIYEAM-ZCFIWIBFSA-N 0 0 166.242 0.050 10 0 ACAERN CNC(=O)c1scnc1N 257921012 573960297 /nfs/dbraw/zinc/96/02/97/573960297.db2.gz NMRIHOLIWVVGST-UHFFFAOYSA-N 0 0 157.198 0.085 10 0 ACAERN CC(=O)C(=O)N(C)CC1CCC1 259028539 573960349 /nfs/dbraw/zinc/96/03/49/573960349.db2.gz UCWJNKUQIRYUMF-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN C[NH2+][C@@](C)(CN1CCCC1)C(=O)[O-] 45225746 573960351 /nfs/dbraw/zinc/96/03/51/573960351.db2.gz KTFACIBMDZPPON-VIFPVBQESA-N 0 0 186.255 0.145 10 0 ACAERN C[NH+](C)[C@@H]1C[C@H]1C(=O)[O-] 259251078 573960396 /nfs/dbraw/zinc/96/03/96/573960396.db2.gz OZEIDQJRGVTBCK-RFZPGFLSSA-N 0 0 129.159 0.021 10 0 ACAERN CCN(CCOC)C(=O)CC(C)=O 42495238 573960471 /nfs/dbraw/zinc/96/04/71/573960471.db2.gz GNTFSLXQFMBEMW-UHFFFAOYSA-N 0 0 187.239 0.460 10 0 ACAERN CN(C)c1nc(N)n(C(C)(C)C)n1 87587780 573960535 /nfs/dbraw/zinc/96/05/35/573960535.db2.gz YALGRPCHJWBEEW-UHFFFAOYSA-N 0 0 183.259 0.681 10 0 ACAERN CCC[C@@H](CN(C)N)OC 257913401 573960551 /nfs/dbraw/zinc/96/05/51/573960551.db2.gz ATSMVYICHIJLKI-ZETCQYMHSA-N 0 0 146.234 0.607 10 0 ACAERN CC[C@@H](C)c1nnc(N)n1N 87588170 573960574 /nfs/dbraw/zinc/96/05/74/573960574.db2.gz TVOWNJJZQOELRE-SCSAIBSYSA-N 0 0 155.205 0.088 10 0 ACAERN CC[C@@]1(CO)CCOC1 85041808 573960668 /nfs/dbraw/zinc/96/06/68/573960668.db2.gz NPNGSPWMEWDRFX-ZETCQYMHSA-N 0 0 130.187 0.795 10 0 ACAERN CNc1nc(N)n(-c2ccccn2)n1 87587012 573960680 /nfs/dbraw/zinc/96/06/80/573960680.db2.gz ZZXUIGSWRTYAMD-UHFFFAOYSA-N 0 0 190.210 0.286 10 0 ACAERN Nc1nnc(C2CCCC2)n1N 87588053 573960698 /nfs/dbraw/zinc/96/06/98/573960698.db2.gz HKVWCNLUMJISEK-UHFFFAOYSA-N 0 0 167.216 0.232 10 0 ACAERN Cn1cnnc1COC1CC1 716875840 573960703 /nfs/dbraw/zinc/96/07/03/573960703.db2.gz XHMOVFZGHYRDQZ-UHFFFAOYSA-N 0 0 153.185 0.494 10 0 ACAERN Nc1nc(NC2CC2)no1 87587054 573960704 /nfs/dbraw/zinc/96/07/04/573960704.db2.gz KAKXGFBTJUSHEY-UHFFFAOYSA-N 0 0 140.146 0.226 10 0 ACAERN CCCn1nc(NCC)nc1N 87587101 573960711 /nfs/dbraw/zinc/96/07/11/573960711.db2.gz JUUSIJMVHLQCJB-UHFFFAOYSA-N 0 0 169.232 0.702 10 0 ACAERN CC(C)CCn1nc(N)nc1N 87586900 573960735 /nfs/dbraw/zinc/96/07/35/573960735.db2.gz BCMVADQQAYBFRF-UHFFFAOYSA-N 0 0 169.232 0.489 10 0 ACAERN C[NH2+][C@@](C)(CN(C)C(C)C)C(=O)[O-] 45229415 573960767 /nfs/dbraw/zinc/96/07/67/573960767.db2.gz ZLZRTRSMJOOANR-VIFPVBQESA-N 0 0 188.271 0.389 10 0 ACAERN O=C1C[C@@H](C2CCCC2)NN1CCO 257920065 573960783 /nfs/dbraw/zinc/96/07/83/573960783.db2.gz YANZPONYFJXCEA-VIFPVBQESA-N 0 0 198.266 0.274 10 0 ACAERN CCCCn1nc(N)nc1N 87586889 573960791 /nfs/dbraw/zinc/96/07/91/573960791.db2.gz ICBQOHJGCJHJEZ-UHFFFAOYSA-N 0 0 155.205 0.243 10 0 ACAERN CCN1CC[NH+]([C@H]2C[C@H]2C(=O)[O-])CC1 259251244 573960799 /nfs/dbraw/zinc/96/07/99/573960799.db2.gz PBKSDNKZCLODEF-BDAKNGLRSA-N 0 0 198.266 0.097 10 0 ACAERN CC[C@H](C)N1CCCC(=O)C1=O 259252488 573960820 /nfs/dbraw/zinc/96/08/20/573960820.db2.gz FGJVORPWSAIBDN-ZETCQYMHSA-N 0 0 169.224 0.976 10 0 ACAERN COCC[C@@H](C)NC#N 81714372 573960852 /nfs/dbraw/zinc/96/08/52/573960852.db2.gz PXRQIPBSWBLENQ-ZCFIWIBFSA-N 0 0 128.175 0.482 10 0 ACAERN CC(C)[C@]1(O)CC[C@@](C)(O)C[C@@H]1O 238211080 573960896 /nfs/dbraw/zinc/96/08/96/573960896.db2.gz PIMPVDYOTPRZQZ-IVZWLZJFSA-N 0 0 188.267 0.669 10 0 ACAERN Nc1nnc(CC2CCCCC2)n1N 87588186 573960901 /nfs/dbraw/zinc/96/09/01/573960901.db2.gz TYYIDIAUFBGZRF-UHFFFAOYSA-N 0 0 195.270 0.697 10 0 ACAERN CNc1nc(N)n(CCC(C)C)n1 87587178 573960907 /nfs/dbraw/zinc/96/09/07/573960907.db2.gz KIDNKJNVVQYBLN-UHFFFAOYSA-N 0 0 183.259 0.948 10 0 ACAERN CCCNc1nc(N)n(CC)n1 87587095 573960939 /nfs/dbraw/zinc/96/09/39/573960939.db2.gz GOPIJLYSFICAMG-UHFFFAOYSA-N 0 0 169.232 0.702 10 0 ACAERN CCCN(C(N)=S)C(N)=S 238211866 573960944 /nfs/dbraw/zinc/96/09/44/573960944.db2.gz GSRFCHKXVTYHTC-UHFFFAOYSA-N 0 0 177.298 0.186 10 0 ACAERN Nc1nnc([C@@H]2CCCS2)n1N 87588212 573960980 /nfs/dbraw/zinc/96/09/80/573960980.db2.gz IMEUKRSXIMJZHC-BYPYZUCNSA-N 0 0 185.256 0.142 10 0 ACAERN O=Cc1cccn2cc(CCO)nc12 257912899 573960993 /nfs/dbraw/zinc/96/09/93/573960993.db2.gz HCXBHXXZJBVHLU-UHFFFAOYSA-N 0 0 190.202 0.682 10 0 ACAERN CC(C)n1nc(N(C)C)nc1N 87587792 573961007 /nfs/dbraw/zinc/96/10/07/573961007.db2.gz FBINBIXWFLHASZ-UHFFFAOYSA-N 0 0 169.232 0.507 10 0 ACAERN O[C@@H]1COC[C@H]1Cc1ccns1 687949738 573961015 /nfs/dbraw/zinc/96/10/15/573961015.db2.gz MDBAYMJZDWRPIL-HTRCEHHLSA-N 0 0 185.248 0.693 10 0 ACAERN [NH3+][C@@H](CC(F)(F)C1CC1)C(=O)[O-] 257920257 573961028 /nfs/dbraw/zinc/96/10/28/573961028.db2.gz RJDZFDOYUXTTPO-YFKPBYRVSA-N 0 0 179.166 0.834 10 0 ACAERN O=C1CC2(CCCC2)ON1CCO 257920915 573961050 /nfs/dbraw/zinc/96/10/50/573961050.db2.gz RKSJKYHNNDQHSY-UHFFFAOYSA-N 0 0 185.223 0.455 10 0 ACAERN CC1(c2nnc(N)n2N)CCCC1 87588160 573961097 /nfs/dbraw/zinc/96/10/97/573961097.db2.gz GEZYHCKVDPHKHX-UHFFFAOYSA-N 0 0 181.243 0.406 10 0 ACAERN CCCn1nc(N(C)C)nc1N 87587794 573961101 /nfs/dbraw/zinc/96/11/01/573961101.db2.gz SCEUMTLDRPSLDO-UHFFFAOYSA-N 0 0 169.232 0.336 10 0 ACAERN CCCn1nc(N2CCCC2)nc1N 87587857 573961113 /nfs/dbraw/zinc/96/11/13/573961113.db2.gz IOWJUQKEPMUJSP-UHFFFAOYSA-N 0 0 195.270 0.871 10 0 ACAERN COc1cccn2cnnc12 258190985 573961121 /nfs/dbraw/zinc/96/11/21/573961121.db2.gz JKWYMQXSCKAGPX-UHFFFAOYSA-N 0 0 149.153 0.738 10 0 ACAERN Cc1cccc(-c2nnc(N)n2N)c1 87588180 573961122 /nfs/dbraw/zinc/96/11/22/573961122.db2.gz QCBLYFNASAYKPJ-UHFFFAOYSA-N 0 0 189.222 0.550 10 0 ACAERN O=C([O-])CC1C[NH+]([C@H]2CCC[C@H]2O)C1 81744038 573961129 /nfs/dbraw/zinc/96/11/29/573961129.db2.gz MLHSSKPALYRHOF-DTWKUNHWSA-N 0 0 199.250 0.306 10 0 ACAERN COC(=O)[C@](C)(CON)C(C)C 257920970 573961130 /nfs/dbraw/zinc/96/11/30/573961130.db2.gz RMQDMTVIAKWHID-MRVPVSSYSA-N 0 0 175.228 0.712 10 0 ACAERN O=C1C[C@H](C2CCCC2)NN1CCO 257920059 573961167 /nfs/dbraw/zinc/96/11/67/573961167.db2.gz YANZPONYFJXCEA-SECBINFHSA-N 0 0 198.266 0.274 10 0 ACAERN CNc1nc(N)n(C(C)(C)C)n1 87587029 573961172 /nfs/dbraw/zinc/96/11/72/573961172.db2.gz VRKGWLVDZJJIOW-UHFFFAOYSA-N 0 0 169.232 0.657 10 0 ACAERN CCn1nc(C=O)c2c1COC2 258463888 573961173 /nfs/dbraw/zinc/96/11/73/573961173.db2.gz HMMVUIRSFPWRHR-UHFFFAOYSA-N 0 0 166.180 0.746 10 0 ACAERN CCCn1nc(NC)nc1N 87587105 573961228 /nfs/dbraw/zinc/96/12/28/573961228.db2.gz KQINWDSXFSOEFN-UHFFFAOYSA-N 0 0 155.205 0.312 10 0 ACAERN CCN(CC)c1noc(N)n1 87587846 573961256 /nfs/dbraw/zinc/96/12/56/573961256.db2.gz LOOFXLCLMGJAEP-UHFFFAOYSA-N 0 0 156.189 0.498 10 0 ACAERN CC[C@@H]1CC(=O)N(C(C)C)N1 257913277 573961265 /nfs/dbraw/zinc/96/12/65/573961265.db2.gz ATJAWUGHODERAM-SSDOTTSWSA-N 0 0 156.229 0.910 10 0 ACAERN NCC(=O)c1cc(F)c2c(c1)OCO2 258189624 573961284 /nfs/dbraw/zinc/96/12/84/573961284.db2.gz XHMDJXKFXUNUHU-UHFFFAOYSA-N 0 0 197.165 0.696 10 0 ACAERN O=Cc1nc2c(c(=O)[n-]1)CSC2 257912893 573961287 /nfs/dbraw/zinc/96/12/87/573961287.db2.gz QNMVPBGMTBSVLV-UHFFFAOYSA-N 0 0 182.204 0.742 10 0 ACAERN CCNc1nc(N)n(CC)n1 87587094 573961289 /nfs/dbraw/zinc/96/12/89/573961289.db2.gz ICGUEZPQZKWXGT-UHFFFAOYSA-N 0 0 155.205 0.312 10 0 ACAERN CC[N@H+](CCOC)[C@H](C)CC(=O)[O-] 42493668 573961293 /nfs/dbraw/zinc/96/12/93/573961293.db2.gz CWRNZFNNQLRQNX-MRVPVSSYSA-N 0 0 189.255 0.818 10 0 ACAERN CCc1ccc(-c2nnc(N)n2N)o1 87588157 573961318 /nfs/dbraw/zinc/96/13/18/573961318.db2.gz MOHOPEPNUNIYBR-UHFFFAOYSA-N 0 0 193.210 0.397 10 0 ACAERN Nc1nc(Cl)nc2c1CCOC2 257920977 573961341 /nfs/dbraw/zinc/96/13/41/573961341.db2.gz RNHOWTPIIBRKDE-UHFFFAOYSA-N 0 0 185.614 0.785 10 0 ACAERN OCCc1ncc2c(n1)COCC2 257912832 573961350 /nfs/dbraw/zinc/96/13/50/573961350.db2.gz QMNJRVAFFDKQAO-UHFFFAOYSA-N 0 0 180.207 0.084 10 0 ACAERN CNc1nc(N)n([C@@H](C)C2CC2)n1 87587167 573961354 /nfs/dbraw/zinc/96/13/54/573961354.db2.gz AJSSLFXDRPOQRN-YFKPBYRVSA-N 0 0 181.243 0.873 10 0 ACAERN CC[NH2+][C@](C)(CN(C)C)C(=O)[O-] 45232288 573961392 /nfs/dbraw/zinc/96/13/92/573961392.db2.gz WKEYOEFICNTTIS-MRVPVSSYSA-N 0 0 174.244 0.001 10 0 ACAERN CC[C@@H](C)N1CCO[C@@H](CO)C1=O 259251292 573961409 /nfs/dbraw/zinc/96/14/09/573961409.db2.gz IQRABHVDMQJXHZ-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN CC[C@@H](C)N1CCCC(=O)C1=O 259252482 573961422 /nfs/dbraw/zinc/96/14/22/573961422.db2.gz FGJVORPWSAIBDN-SSDOTTSWSA-N 0 0 169.224 0.976 10 0 ACAERN CCCN1C(=O)CNCC12CC2 238212162 573961462 /nfs/dbraw/zinc/96/14/62/573961462.db2.gz AYKLKKVUEFCAIU-UHFFFAOYSA-N 0 0 168.240 0.361 10 0 ACAERN CC[NH2+]Cc1cnn(C)c1C(=O)[O-] 257921027 573961522 /nfs/dbraw/zinc/96/15/22/573961522.db2.gz NNAWLZUJOSHDCI-UHFFFAOYSA-N 0 0 183.211 0.228 10 0 ACAERN CC(=O)N1CCC(C)(C)[C@H](O)C1 259251485 573961523 /nfs/dbraw/zinc/96/15/23/573961523.db2.gz SRYMBVNECRKHCY-MRVPVSSYSA-N 0 0 171.240 0.626 10 0 ACAERN CCn1nc(NC2CC2)nc1N 87587093 573961544 /nfs/dbraw/zinc/96/15/44/573961544.db2.gz PGQXYLBMGKHKCW-UHFFFAOYSA-N 0 0 167.216 0.455 10 0 ACAERN CC(C)[C@H](O)C1COCOC1 238211034 573961573 /nfs/dbraw/zinc/96/15/73/573961573.db2.gz GHMUOCRLCPUFIY-QMMMGPOBSA-N 0 0 160.213 0.624 10 0 ACAERN C[C@@]12CCC(=O)N[C@H]1CCC2=O 197156179 573961591 /nfs/dbraw/zinc/96/15/91/573961591.db2.gz UDWCKBGXYPKABO-IMTBSYHQSA-N 0 0 167.208 0.634 10 0 ACAERN CCN(CC)c1nc(N)n(C)n1 87587830 573961593 /nfs/dbraw/zinc/96/15/93/573961593.db2.gz KTUOCICHMDGLKG-UHFFFAOYSA-N 0 0 169.232 0.244 10 0 ACAERN CCn1nc(NCC(C)C)nc1N 87587091 573961613 /nfs/dbraw/zinc/96/16/13/573961613.db2.gz FAVGVCWFJXWISG-UHFFFAOYSA-N 0 0 183.259 0.948 10 0 ACAERN CCC[C@@H]1C[C@H](C(=O)OC)N1 257913071 573961616 /nfs/dbraw/zinc/96/16/16/573961616.db2.gz ARVJPKKPCUCINY-RNFRBKRXSA-N 0 0 157.213 0.690 10 0 ACAERN O=C([O-])CC1C[NH+]([C@@H]2CCOC2)C1 81743535 573961630 /nfs/dbraw/zinc/96/16/30/573961630.db2.gz XYRRMLDWMCZARQ-MRVPVSSYSA-N 0 0 185.223 0.182 10 0 ACAERN CC(C)(C)Cc1nnc(N)n1N 87588094 573962176 /nfs/dbraw/zinc/96/21/76/573962176.db2.gz KWNCXNSFDCQYPI-UHFFFAOYSA-N 0 0 169.232 0.163 10 0 ACAERN CCNc1nc(N)n(CC(C)C)n1 87587040 573961681 /nfs/dbraw/zinc/96/16/81/573961681.db2.gz YVIHLXGDTGRMND-UHFFFAOYSA-N 0 0 183.259 0.948 10 0 ACAERN O[C@H]1COC[C@@H]1Cc1ccns1 687949743 573961702 /nfs/dbraw/zinc/96/17/02/573961702.db2.gz MDBAYMJZDWRPIL-XPUUQOCRSA-N 0 0 185.248 0.693 10 0 ACAERN Cc1ccsc1-c1nnc(N)n1N 87588056 573961704 /nfs/dbraw/zinc/96/17/04/573961704.db2.gz IVOMBQIENPHKLY-UHFFFAOYSA-N 0 0 195.251 0.611 10 0 ACAERN C[NH+](C)[C@@H]1C[C@@H]1C(=O)[O-] 259251074 573961713 /nfs/dbraw/zinc/96/17/13/573961713.db2.gz OZEIDQJRGVTBCK-CRCLSJGQSA-N 0 0 129.159 0.021 10 0 ACAERN Cc1ccc(-c2nnc(N)n2N)s1 87588132 573961714 /nfs/dbraw/zinc/96/17/14/573961714.db2.gz RTJBFCMEMHIJCD-UHFFFAOYSA-N 0 0 195.251 0.611 10 0 ACAERN CCNc1noc(N)n1 87587055 573961732 /nfs/dbraw/zinc/96/17/32/573961732.db2.gz WKXFHCCWQQGOHX-UHFFFAOYSA-N 0 0 128.135 0.084 10 0 ACAERN C[C@@H](C1CC1)[C@@H](O)c1nnnn1C 687949574 573961754 /nfs/dbraw/zinc/96/17/54/573961754.db2.gz UXHHAHWFGWTJPE-CAHLUQPWSA-N 0 0 182.227 0.290 10 0 ACAERN C[C@@](C[NH3+])(C(=O)[O-])C(F)F 257913454 573961757 /nfs/dbraw/zinc/96/17/57/573961757.db2.gz AUEFIMVYYKZOMO-YFKPBYRVSA-N 0 0 153.128 0.301 10 0 ACAERN CC[C@H]1CC(=O)N(C(C)C)N1 257913280 573962188 /nfs/dbraw/zinc/96/21/88/573962188.db2.gz ATJAWUGHODERAM-ZETCQYMHSA-N 0 0 156.229 0.910 10 0 ACAERN CC(C)Cn1nc(N(C)C)nc1N 87587784 573961803 /nfs/dbraw/zinc/96/18/03/573961803.db2.gz XSAUBBJVWVHKRY-UHFFFAOYSA-N 0 0 183.259 0.582 10 0 ACAERN CCC[C@@H]1C[C@@H](C(=O)OC)N1 257913075 573961765 /nfs/dbraw/zinc/96/17/65/573961765.db2.gz ARVJPKKPCUCINY-RQJHMYQMSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)[C@@H](C)c1nnc(N)n1N 87588005 573961772 /nfs/dbraw/zinc/96/17/72/573961772.db2.gz JDFOLPZCENNZNN-RXMQYKEDSA-N 0 0 169.232 0.334 10 0 ACAERN C[NH+](C)[C@H]1C[C@H]1C(=O)[O-] 259251080 573961774 /nfs/dbraw/zinc/96/17/74/573961774.db2.gz OZEIDQJRGVTBCK-UHNVWZDZSA-N 0 0 129.159 0.021 10 0 ACAERN CCC[NH2+][C@@](C)(CN(C)C)C(=O)[O-] 45232290 573961836 /nfs/dbraw/zinc/96/18/36/573961836.db2.gz PBFPZHOHNSZPAL-VIFPVBQESA-N 0 0 188.271 0.391 10 0 ACAERN CCCn1nc(NC2CC2)nc1N 87587100 573961869 /nfs/dbraw/zinc/96/18/69/573961869.db2.gz TYZVTWOLXPLTPH-UHFFFAOYSA-N 0 0 181.243 0.845 10 0 ACAERN CC[C@H](C)n1nc(N(C)C)nc1N 87587800 573961842 /nfs/dbraw/zinc/96/18/42/573961842.db2.gz WKXRWMOKILBLSE-LURJTMIESA-N 0 0 183.259 0.897 10 0 ACAERN Nc1nnc(-c2ccc(F)cc2)n1N 87587931 573961854 /nfs/dbraw/zinc/96/18/54/573961854.db2.gz POIOLKPSOVQGNB-UHFFFAOYSA-N 0 0 193.185 0.380 10 0 ACAERN Cn1nnc(C2CCC2)c1C=O 257913546 573961859 /nfs/dbraw/zinc/96/18/59/573961859.db2.gz AWEISLULIUIGPE-UHFFFAOYSA-N 0 0 165.196 0.895 10 0 ACAERN CC(C)Nc1nc(N)n(C)n1 87587007 573961877 /nfs/dbraw/zinc/96/18/77/573961877.db2.gz AEQGYKUEXMTLAO-UHFFFAOYSA-N 0 0 155.205 0.218 10 0 ACAERN CC[C@H](C)n1nc(NC)nc1N 87587144 573961905 /nfs/dbraw/zinc/96/19/05/573961905.db2.gz HEGYAPUAPWNVFO-YFKPBYRVSA-N 0 0 169.232 0.873 10 0 ACAERN CC1(C)C(c2nnc(N)n2N)C1(C)C 87588208 573961976 /nfs/dbraw/zinc/96/19/76/573961976.db2.gz DLTNUMROITVHJW-UHFFFAOYSA-N 0 0 195.270 0.724 10 0 ACAERN [NH3+][C@@H]1CC(F)(F)CC[C@H]1C(=O)[O-] 257920816 573962005 /nfs/dbraw/zinc/96/20/05/573962005.db2.gz RJSKEJGXEWLVSB-RFZPGFLSSA-N 0 0 179.166 0.834 10 0 ACAERN COCC[C@@H](C)NC(N)=S 81709125 573962023 /nfs/dbraw/zinc/96/20/23/573962023.db2.gz RMJDXHXLMQBQJQ-RXMQYKEDSA-N 0 0 162.258 0.245 10 0 ACAERN CC(C)CNc1noc(N)n1 87587053 573962027 /nfs/dbraw/zinc/96/20/27/573962027.db2.gz AZZAHDFJFRARMC-UHFFFAOYSA-N 0 0 156.189 0.720 10 0 ACAERN COC(=O)[C@@H](C)[C@]1(O)C=CCC1 85071993 573962028 /nfs/dbraw/zinc/96/20/28/573962028.db2.gz PIIQPFZBYGDBQC-APPZFPTMSA-N 0 0 170.208 0.877 10 0 ACAERN Nc1nnc(CCC(F)(F)F)n1N 87588199 573962084 /nfs/dbraw/zinc/96/20/84/573962084.db2.gz BEYVCWQFMKZWLA-UHFFFAOYSA-N 0 0 195.148 0.069 10 0 ACAERN CCN1C(=O)CCCN1CCC(C)=O 257920150 573962038 /nfs/dbraw/zinc/96/20/38/573962038.db2.gz YBUIQCDYKGAWAW-UHFFFAOYSA-N 0 0 198.266 0.825 10 0 ACAERN CC[C@H](C)c1nnc(N)n1N 87588171 573962052 /nfs/dbraw/zinc/96/20/52/573962052.db2.gz TVOWNJJZQOELRE-BYPYZUCNSA-N 0 0 155.205 0.088 10 0 ACAERN COC(=O)CCC(=O)NCC(C)C 58520607 573962056 /nfs/dbraw/zinc/96/20/56/573962056.db2.gz WWRJPUOBXFDQEG-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN CCCCc1c(C)c(=O)c1=O 197157189 573962062 /nfs/dbraw/zinc/96/20/62/573962062.db2.gz WUYQWJLYODCTDB-UHFFFAOYSA-N 0 0 152.193 0.934 10 0 ACAERN CC[C@H](C)N1CCO[C@H](CO)C1=O 259251290 573962204 /nfs/dbraw/zinc/96/22/04/573962204.db2.gz IQRABHVDMQJXHZ-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN O=C(c1cn[nH]n1)c1ccco1 87598514 573965195 /nfs/dbraw/zinc/96/51/95/573965195.db2.gz PVMAVVQLWKUHEZ-UHFFFAOYSA-N 0 0 163.136 0.629 10 0 ACAERN CC(C)[N@H+](C)C[C@](C)(N)C(=O)[O-] 45229295 573965199 /nfs/dbraw/zinc/96/51/99/573965199.db2.gz FYIIEFJWPZRSCN-QMMMGPOBSA-N 0 0 174.244 0.129 10 0 ACAERN COC(OC)[C@](C)(O)C1CC1 85073107 573965206 /nfs/dbraw/zinc/96/52/06/573965206.db2.gz WLTSZCDCYDNWMH-MRVPVSSYSA-N 0 0 160.213 0.766 10 0 ACAERN O[C@H](Cc1ccccn1)c1cn[nH]n1 87599049 573965440 /nfs/dbraw/zinc/96/54/40/573965440.db2.gz UDLFYLTYRPGKKX-SECBINFHSA-N 0 0 190.206 0.476 10 0 ACAERN Cc1ccccc1-c1nnc(N)n1N 87588098 573964037 /nfs/dbraw/zinc/96/40/37/573964037.db2.gz SQYXEUNIUCFNMT-UHFFFAOYSA-N 0 0 189.222 0.550 10 0 ACAERN CC(C)(C)Nc1nc(N)n(CCO)n1 87586987 573964083 /nfs/dbraw/zinc/96/40/83/573964083.db2.gz QQKOLIPIBKZHGK-UHFFFAOYSA-N 0 0 199.258 0.063 10 0 ACAERN CCC(=O)Nc1ncn(C(=O)CC)n1 238216358 573964084 /nfs/dbraw/zinc/96/40/84/573964084.db2.gz YCAHJPLNHMGTSV-UHFFFAOYSA-N 0 0 196.210 0.677 10 0 ACAERN COCCN(CC(C)=O)C1CC1 42518996 573964096 /nfs/dbraw/zinc/96/40/96/573964096.db2.gz GTVROCXZDODRDS-UHFFFAOYSA-N 0 0 171.240 0.686 10 0 ACAERN CC(C)[C@H](O)[C@@H](O)C(C)(C)O 238216605 573964136 /nfs/dbraw/zinc/96/41/36/573964136.db2.gz TVYCATGIYJONPX-NKWVEPMBSA-N 0 0 162.229 0.135 10 0 ACAERN CCC[N@H+](CC)C[C@@](C)(N)C(=O)[O-] 45267392 573964146 /nfs/dbraw/zinc/96/41/46/573964146.db2.gz OEICDBOUXLXMFJ-SECBINFHSA-N 0 0 188.271 0.520 10 0 ACAERN C[C@H](C1CC1)n1nc(N)nc1N 87586896 573964158 /nfs/dbraw/zinc/96/41/58/573964158.db2.gz DVDLXYFKWOIGET-SCSAIBSYSA-N 0 0 167.216 0.414 10 0 ACAERN CCC(=O)Nc1nnco1 238216534 573964188 /nfs/dbraw/zinc/96/41/88/573964188.db2.gz XCNOCJLFUVBEDW-UHFFFAOYSA-N 0 0 141.130 0.418 10 0 ACAERN Nc1nnc(-c2cccc(F)c2)n1N 87588176 573964238 /nfs/dbraw/zinc/96/42/38/573964238.db2.gz JNGQRZFBHCZITF-UHFFFAOYSA-N 0 0 193.185 0.380 10 0 ACAERN COC[C@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] 42518634 573964243 /nfs/dbraw/zinc/96/42/43/573964243.db2.gz CGGBVKPDPZAPOF-BQBZGAKWSA-N 0 0 175.228 0.426 10 0 ACAERN CC(=O)[C@@]1([C@@H](O)C(C)C)CO1 238219950 573965466 /nfs/dbraw/zinc/96/54/66/573965466.db2.gz IGPBAIKOLMZENY-JGVFFNPUSA-N 0 0 158.197 0.361 10 0 ACAERN C[N@H+](CC1CC1)C[C@@](C)(N)C(=O)[O-] 45272871 573964289 /nfs/dbraw/zinc/96/42/89/573964289.db2.gz JFNOOPJXWVNMIU-SECBINFHSA-N 0 0 186.255 0.130 10 0 ACAERN COC[C@@H](C)[N@H+](C)[C@@H](C)C(=O)[O-] 42518635 573964404 /nfs/dbraw/zinc/96/44/04/573964404.db2.gz CGGBVKPDPZAPOF-RQJHMYQMSA-N 0 0 175.228 0.426 10 0 ACAERN OCC(CO)Nc1ccccc1F 259028973 573964413 /nfs/dbraw/zinc/96/44/13/573964413.db2.gz SQOBFGZRPCJPSL-UHFFFAOYSA-N 0 0 185.198 0.591 10 0 ACAERN CC[C@@H](C)N1CCO[C@H](CO)C1=O 259251287 573964416 /nfs/dbraw/zinc/96/44/16/573964416.db2.gz IQRABHVDMQJXHZ-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CCO[C@H]1C[C@@H]1C1(O)CC1 689877456 573965474 /nfs/dbraw/zinc/96/54/74/573965474.db2.gz BLRRQBDVDVOZMP-BQBZGAKWSA-N 0 0 142.198 0.936 10 0 ACAERN C[NH+](C)[C@H]1C[C@@H]1C(=O)[O-] 259251084 573964460 /nfs/dbraw/zinc/96/44/60/573964460.db2.gz OZEIDQJRGVTBCK-WHFBIAKZSA-N 0 0 129.159 0.021 10 0 ACAERN CCCN(C)C[C@@](C)([NH2+]C)C(=O)[O-] 45264355 573964470 /nfs/dbraw/zinc/96/44/70/573964470.db2.gz PQJSTUFULSQDIM-SECBINFHSA-N 0 0 188.271 0.391 10 0 ACAERN Cc1cc(CNCNN)ccc1F 259029422 573964480 /nfs/dbraw/zinc/96/44/80/573964480.db2.gz HUWKDWHGAXLXFB-UHFFFAOYSA-N 0 0 183.230 0.645 10 0 ACAERN C[N@H+](CC1CC1)C[C@](C)(N)C(=O)[O-] 45272873 573964535 /nfs/dbraw/zinc/96/45/35/573964535.db2.gz JFNOOPJXWVNMIU-VIFPVBQESA-N 0 0 186.255 0.130 10 0 ACAERN CCCC1([C@H]2N=C(N)NC2=O)CCC1 686126579 573964564 /nfs/dbraw/zinc/96/45/64/573964564.db2.gz QKUSDIDKKUZINZ-ZETCQYMHSA-N 0 0 195.266 0.980 10 0 ACAERN COC(=O)[C@@H](C)[C@@]1(O)C=CCC1 85071989 573964587 /nfs/dbraw/zinc/96/45/87/573964587.db2.gz PIIQPFZBYGDBQC-VXNVDRBHSA-N 0 0 170.208 0.877 10 0 ACAERN CCN1CC[NH+]([C@@H]2C[C@@H]2C(=O)[O-])CC1 259251247 573964655 /nfs/dbraw/zinc/96/46/55/573964655.db2.gz PBKSDNKZCLODEF-DTWKUNHWSA-N 0 0 198.266 0.097 10 0 ACAERN CC(C)(N)c1nc(-c2cn[nH]n2)no1 87598162 573964668 /nfs/dbraw/zinc/96/46/68/573964668.db2.gz QHYLZNGOQQMERL-UHFFFAOYSA-N 0 0 194.198 0.049 10 0 ACAERN CCCC[N@H+](C)C[C@](C)(N)C(=O)[O-] 45221846 573964682 /nfs/dbraw/zinc/96/46/82/573964682.db2.gz QCWYYXWTFYCGBB-VIFPVBQESA-N 0 0 188.271 0.520 10 0 ACAERN CC(C)[N@H+](CCCO)[C@H](C)C(=O)[O-] 42510321 573964748 /nfs/dbraw/zinc/96/47/48/573964748.db2.gz XTSKCACMGMYJTJ-MRVPVSSYSA-N 0 0 189.255 0.552 10 0 ACAERN CCCCN1CC(=O)[C@H](C)C1=O 238219584 573964758 /nfs/dbraw/zinc/96/47/58/573964758.db2.gz YMLRTFIMDUCTBK-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN C=Cc1nc(-c2cn[nH]n2)no1 87597897 573964770 /nfs/dbraw/zinc/96/47/70/573964770.db2.gz KEUACHLTTFFAOB-UHFFFAOYSA-N 0 0 163.140 0.498 10 0 ACAERN CC[C@@](C)(O)C(OC)OC 85073162 573964794 /nfs/dbraw/zinc/96/47/94/573964794.db2.gz BBFMAVRMQHVOPM-SSDOTTSWSA-N 0 0 148.202 0.766 10 0 ACAERN COCCc1ncc([C@@H](C)CO)o1 258191502 573964797 /nfs/dbraw/zinc/96/47/97/573964797.db2.gz SPAHMJXLRSPFHE-ZETCQYMHSA-N 0 0 185.223 0.959 10 0 ACAERN CCOCC[C@@H](O)c1ncccn1 53785050 573964841 /nfs/dbraw/zinc/96/48/41/573964841.db2.gz FLISRTDCFTWXHW-MRVPVSSYSA-N 0 0 182.223 0.937 10 0 ACAERN O=C(Cc1ccccn1)c1cn[nH]n1 87598786 573964856 /nfs/dbraw/zinc/96/48/56/573964856.db2.gz BYDOIWINIQOJRA-UHFFFAOYSA-N 0 0 188.190 0.625 10 0 ACAERN Cn1cc([C@@H](N)c2cscn2)cn1 87589479 573964891 /nfs/dbraw/zinc/96/48/91/573964891.db2.gz VIWCUKCXRCREDZ-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN CS[C@@H](C)CN1CCNC1=O 123224416 573964895 /nfs/dbraw/zinc/96/48/95/573964895.db2.gz JJKYLYIZWXPLEQ-LURJTMIESA-N 0 0 174.269 0.763 10 0 ACAERN CCCCN1C=CO[C@@H](O)C1=O 238219488 573964934 /nfs/dbraw/zinc/96/49/34/573964934.db2.gz LSNOWBGFNSZBHX-MRVPVSSYSA-N 0 0 171.196 0.435 10 0 ACAERN O=C(c1cn[nH]n1)[C@H]1CCOC1 87598468 573964941 /nfs/dbraw/zinc/96/49/41/573964941.db2.gz QIQMTRJJFRIWEG-YFKPBYRVSA-N 0 0 167.168 0.024 10 0 ACAERN O=C(c1ccoc1)c1cn[nH]n1 87598613 573964971 /nfs/dbraw/zinc/96/49/71/573964971.db2.gz MMYLKNVLAQGPLZ-UHFFFAOYSA-N 0 0 163.136 0.629 10 0 ACAERN CCc1ccc(CNCNN)cc1 259029421 573964985 /nfs/dbraw/zinc/96/49/85/573964985.db2.gz HUVJBWRJGIORLZ-UHFFFAOYSA-N 0 0 179.267 0.759 10 0 ACAERN CN(CC(N)=O)c1cccnc1 259251207 573965014 /nfs/dbraw/zinc/96/50/14/573965014.db2.gz ZTPXBNWQIQQMHA-UHFFFAOYSA-N 0 0 165.196 0.003 10 0 ACAERN CCC(=O)OCc1c[nH]cn1 238219081 573965015 /nfs/dbraw/zinc/96/50/15/573965015.db2.gz YOHNQNJIMYKOCJ-UHFFFAOYSA-N 0 0 154.169 0.863 10 0 ACAERN CC(C)C(=O)c1cn[nH]n1 87598601 573965074 /nfs/dbraw/zinc/96/50/74/573965074.db2.gz RCYHZKSQEGDIDD-UHFFFAOYSA-N 0 0 139.158 0.643 10 0 ACAERN NC(=O)c1cccc(NC2COC2)c1 87596603 573965106 /nfs/dbraw/zinc/96/51/06/573965106.db2.gz DUEUTJLRDRLJHQ-UHFFFAOYSA-N 0 0 192.218 0.596 10 0 ACAERN CC(C)[NH2+][C@@](C)(CN(C)C)C(=O)[O-] 45232294 573965110 /nfs/dbraw/zinc/96/51/10/573965110.db2.gz BUBQEWDGYYQRSO-VIFPVBQESA-N 0 0 188.271 0.389 10 0 ACAERN CC(=O)C[C@@H](O)[C@@H](O)C(C)C 238218901 573965121 /nfs/dbraw/zinc/96/51/21/573965121.db2.gz CWXXQMRCJCTCEZ-SFYZADRCSA-N 0 0 160.213 0.343 10 0 ACAERN COC(OC)[C@](C)(O)c1cncnc1 85073306 573965124 /nfs/dbraw/zinc/96/51/24/573965124.db2.gz BYOKFXPVFGPZFO-SECBINFHSA-N 0 0 198.222 0.303 10 0 ACAERN CCCC(=O)c1cn[nH]n1 87598737 573965125 /nfs/dbraw/zinc/96/51/25/573965125.db2.gz AQNGHSQCAPGJHG-UHFFFAOYSA-N 0 0 139.158 0.788 10 0 ACAERN CCC(=O)O[C@@H]1CCC(=O)N1 238219894 573965500 /nfs/dbraw/zinc/96/55/00/573965500.db2.gz QFKBRPPNHFKHQX-ZCFIWIBFSA-N 0 0 157.169 0.176 10 0 ACAERN Cc1ccc([C@@H](O)c2cn[nH]n2)cn1 87599271 573965158 /nfs/dbraw/zinc/96/51/58/573965158.db2.gz HNVGDXJAGKEJNO-SECBINFHSA-N 0 0 190.206 0.590 10 0 ACAERN Cn1nccc1[C@@H](O)c1cscn1 87589399 573965177 /nfs/dbraw/zinc/96/51/77/573965177.db2.gz UDBASTHZVCPOOC-QMMMGPOBSA-N 0 0 195.247 0.958 10 0 ACAERN COc1cccc(C(=O)C(N)=O)c1 259252235 573965222 /nfs/dbraw/zinc/96/52/22/573965222.db2.gz WUCOUSQUJRIKQM-UHFFFAOYSA-N 0 0 179.175 0.363 10 0 ACAERN CCCCN1C(=O)NCS1(=O)=O 238219062 573965296 /nfs/dbraw/zinc/96/52/96/573965296.db2.gz YUCXDLOEMSDNCU-UHFFFAOYSA-N 0 0 192.240 0.099 10 0 ACAERN Cn1nnc2cc(CCCO)ccc21 258191914 573965314 /nfs/dbraw/zinc/96/53/14/573965314.db2.gz XLDIKXZFABAFSW-UHFFFAOYSA-N 0 0 191.234 0.893 10 0 ACAERN Cn1nc(CCCCO)[nH]c1=S 127793213 573965333 /nfs/dbraw/zinc/96/53/33/573965333.db2.gz ILJXPLTWESEHDL-UHFFFAOYSA-N 0 0 187.268 0.419 10 0 ACAERN CC1(C)CC[C@@H]2C[C@@H](C(N)=O)ON21 238218336 573965358 /nfs/dbraw/zinc/96/53/58/573965358.db2.gz PGIUVFMLSMLMKS-RQJHMYQMSA-N 0 0 184.239 0.419 10 0 ACAERN C[C@H]1CC[C@@H](O)OC1 81915086 573973013 /nfs/dbraw/zinc/97/30/13/573973013.db2.gz XYTJEQXHDFWATK-WDSKDSINSA-N 0 0 116.160 0.751 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](C[C@H]2CCCO2)C[NH2+]1 258191389 573966505 /nfs/dbraw/zinc/96/65/05/573966505.db2.gz MSRFSSQTMPPGAJ-HLTSFMKQSA-N 0 0 199.250 0.618 10 0 ACAERN CC[C@@H](C)[C@H](O)c1cn[nH]n1 87599397 573972944 /nfs/dbraw/zinc/97/29/44/573972944.db2.gz JVZDJIHKEYHFTG-VDTYLAMSSA-N 0 0 155.201 0.884 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573966480 /nfs/dbraw/zinc/96/64/80/573966480.db2.gz VYWRSQJMPBJVBT-YLWLKBPMSA-N 0 0 168.192 0.917 10 0 ACAERN O[C@@H](Cc1ccccn1)c1cn[nH]n1 87599047 573966484 /nfs/dbraw/zinc/96/64/84/573966484.db2.gz UDLFYLTYRPGKKX-VIFPVBQESA-N 0 0 190.206 0.476 10 0 ACAERN O[C@@H](CC1CC1)c1cn[nH]n1 87599046 573966497 /nfs/dbraw/zinc/96/64/97/573966497.db2.gz NEALNGZADRXTJL-ZETCQYMHSA-N 0 0 153.185 0.638 10 0 ACAERN CO[C@H](C)CC(=O)Cc1ncnn1C 127896120 573966504 /nfs/dbraw/zinc/96/65/04/573966504.db2.gz XDOIOMWBWUEBQR-SSDOTTSWSA-N 0 0 197.238 0.352 10 0 ACAERN CCn1cc([C@H](O)c2cn[nH]n2)cn1 87599162 573966508 /nfs/dbraw/zinc/96/65/08/573966508.db2.gz RMPDJBYQLBWFKD-QMMMGPOBSA-N 0 0 193.210 0.103 10 0 ACAERN Cn1cc(NC2COC2)ccc1=O 87597319 573966515 /nfs/dbraw/zinc/96/65/15/573966515.db2.gz KFFHSIKJRQOIJU-UHFFFAOYSA-N 0 0 180.207 0.196 10 0 ACAERN OCc1ccccc1NC1COC1 87597140 573966521 /nfs/dbraw/zinc/96/65/21/573966521.db2.gz HIWXPBYVVBPCGT-UHFFFAOYSA-N 0 0 179.219 0.990 10 0 ACAERN Cc1ccc(C(=O)c2cn[nH]n2)cn1 87598784 573966787 /nfs/dbraw/zinc/96/67/87/573966787.db2.gz WXEZMLGDSNQCGS-UHFFFAOYSA-N 0 0 188.190 0.739 10 0 ACAERN O=C(c1cncc(F)c1)c1cn[nH]n1 87598691 573966556 /nfs/dbraw/zinc/96/65/56/573966556.db2.gz CLPWUAYHAKUJKB-UHFFFAOYSA-N 0 0 192.153 0.570 10 0 ACAERN CC1(C)C(=O)C[C@@H]2CC(=O)O[C@H]21 238219363 573966572 /nfs/dbraw/zinc/96/65/72/573966572.db2.gz VYWRSQJMPBJVBT-SVGQVSJJSA-N 0 0 168.192 0.917 10 0 ACAERN CC[C@](C)(O)C(OC)OC 85073160 573966593 /nfs/dbraw/zinc/96/65/93/573966593.db2.gz BBFMAVRMQHVOPM-ZETCQYMHSA-N 0 0 148.202 0.766 10 0 ACAERN COCc1ncc(CC(=O)OC)n1C 259588249 573966637 /nfs/dbraw/zinc/96/66/37/573966637.db2.gz FTZQNUWRTKXZOM-UHFFFAOYSA-N 0 0 198.222 0.282 10 0 ACAERN CN(C)[C@@H](O)c1cc[nH]c1 259588209 573966681 /nfs/dbraw/zinc/96/66/81/573966681.db2.gz QBTUJJXBGNSZJY-ZETCQYMHSA-N 0 0 140.186 0.567 10 0 ACAERN COC(=O)[C@H](C)[C@@]1(O)C=CCC1 85071987 573966710 /nfs/dbraw/zinc/96/67/10/573966710.db2.gz PIIQPFZBYGDBQC-IONNQARKSA-N 0 0 170.208 0.877 10 0 ACAERN CCOCC(=O)c1cn[nH]n1 87598647 573966761 /nfs/dbraw/zinc/96/67/61/573966761.db2.gz HYIJWQAIZPJCCX-UHFFFAOYSA-N 0 0 155.157 0.024 10 0 ACAERN CCn1ccnc1[C@@H](O)c1cn[nH]n1 87599179 573966843 /nfs/dbraw/zinc/96/68/43/573966843.db2.gz LBROIJZFAJHOPK-ZETCQYMHSA-N 0 0 193.210 0.103 10 0 ACAERN CCC(CC)=C(NC(C)=O)C(N)=O 238219925 573966848 /nfs/dbraw/zinc/96/68/48/573966848.db2.gz JEBDWAYWZPWOHJ-UHFFFAOYSA-N 0 0 184.239 0.682 10 0 ACAERN CC(C)/C=C/[C@@H]1C[C@@H](O)C(=O)O1 238219549 573966871 /nfs/dbraw/zinc/96/68/71/573966871.db2.gz SBXOSBIJDUAKEG-ATXJSMISSA-N 0 0 170.208 0.875 10 0 ACAERN O=C(CC1CC1)c1cn[nH]n1 87598631 573966894 /nfs/dbraw/zinc/96/68/94/573966894.db2.gz ZVSWKABLOSEBFY-UHFFFAOYSA-N 0 0 151.169 0.788 10 0 ACAERN CCO[C@@H]1C[C@@H]1C1(O)CC1 689877465 573966975 /nfs/dbraw/zinc/96/69/75/573966975.db2.gz BLRRQBDVDVOZMP-NKWVEPMBSA-N 0 0 142.198 0.936 10 0 ACAERN CC1=CC(=O)NC(=O)C12CC2 238218323 573966978 /nfs/dbraw/zinc/96/69/78/573966978.db2.gz PHASSGFADFHUSB-UHFFFAOYSA-N 0 0 151.165 0.369 10 0 ACAERN O=C(c1cn[nH]n1)[C@@H]1CCOC1 87598466 573967062 /nfs/dbraw/zinc/96/70/62/573967062.db2.gz QIQMTRJJFRIWEG-RXMQYKEDSA-N 0 0 167.168 0.024 10 0 ACAERN CCC(=O)O[C@@H](C)NC(C)=O 238219535 573967066 /nfs/dbraw/zinc/96/70/66/573967066.db2.gz UNVRBOKOWQLMFH-LURJTMIESA-N 0 0 159.185 0.422 10 0 ACAERN CO[C@@H](C)CC(=O)Cc1nccn1C 127900436 573967071 /nfs/dbraw/zinc/96/70/71/573967071.db2.gz BJPMHBOYQRFOKI-QMMMGPOBSA-N 0 0 196.250 0.957 10 0 ACAERN O[C@H](c1cn[nH]n1)C1CC1 87598899 573967137 /nfs/dbraw/zinc/96/71/37/573967137.db2.gz HRFUTIJAUHHUIB-LURJTMIESA-N 0 0 139.158 0.248 10 0 ACAERN O=C([O-])C1([NH2+]C2CCCC2)COC1 87597785 573967172 /nfs/dbraw/zinc/96/71/72/573967172.db2.gz AKJPLBYBJBAZAL-UHFFFAOYSA-N 0 0 185.223 0.372 10 0 ACAERN O[C@H](c1cn[nH]n1)c1ccco1 87599154 573967184 /nfs/dbraw/zinc/96/71/84/573967184.db2.gz YSIJGPGANQWWLE-SSDOTTSWSA-N 0 0 165.152 0.479 10 0 ACAERN COCC(=O)c1cscn1 87588915 573967201 /nfs/dbraw/zinc/96/72/01/573967201.db2.gz NIMNDEPFVWDMPH-UHFFFAOYSA-N 0 0 157.194 0.972 10 0 ACAERN COC(=O)[C@H](C)[C@]1(O)C=CCC1 85071991 573967218 /nfs/dbraw/zinc/96/72/18/573967218.db2.gz PIIQPFZBYGDBQC-CBAPKCEASA-N 0 0 170.208 0.877 10 0 ACAERN CC(C)C[C@H](O)c1cn[nH]n1 87598868 573968216 /nfs/dbraw/zinc/96/82/16/573968216.db2.gz SMZQSLMGCGIASK-ZETCQYMHSA-N 0 0 155.201 0.884 10 0 ACAERN CC(C)(C)[C@@H](O)c1cn[nH]n1 87598876 573968235 /nfs/dbraw/zinc/96/82/35/573968235.db2.gz QHIOHWWTDRAZJG-LURJTMIESA-N 0 0 155.201 0.884 10 0 ACAERN COC[C@@H](O)c1cscn1 87589413 573968323 /nfs/dbraw/zinc/96/83/23/573968323.db2.gz VGAMUBVJGRTUOL-ZCFIWIBFSA-N 0 0 159.210 0.823 10 0 ACAERN CN(C)c1ncccc1NC1COC1 87596906 573968385 /nfs/dbraw/zinc/96/83/85/573968385.db2.gz HIPCVOLJNOVEQL-UHFFFAOYSA-N 0 0 193.250 0.958 10 0 ACAERN COC(=O)c1cnc(C)c2c1OCO2 259590176 573969090 /nfs/dbraw/zinc/96/90/90/573969090.db2.gz BWGQDGGGDZMBMY-UHFFFAOYSA-N 0 0 195.174 0.905 10 0 ACAERN N[C@H](c1cnccn1)c1cscn1 87589533 573968446 /nfs/dbraw/zinc/96/84/46/573968446.db2.gz RITNCDCIWLUGHL-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN CCn1cc(C(=O)c2cn[nH]n2)cn1 87598517 573968459 /nfs/dbraw/zinc/96/84/59/573968459.db2.gz OZGZNKUNWDNSHW-UHFFFAOYSA-N 0 0 191.194 0.252 10 0 ACAERN CCn1nccc1[C@H](O)c1cn[nH]n1 87599055 573968471 /nfs/dbraw/zinc/96/84/71/573968471.db2.gz KTRWKPOZRAFQSV-MRVPVSSYSA-N 0 0 193.210 0.103 10 0 ACAERN Cc1ccc([C@H](O)c2cn[nH]n2)cn1 87599269 573968485 /nfs/dbraw/zinc/96/84/85/573968485.db2.gz HNVGDXJAGKEJNO-VIFPVBQESA-N 0 0 190.206 0.590 10 0 ACAERN CCn1nccc1[C@@H](O)c1cn[nH]n1 87599057 573968495 /nfs/dbraw/zinc/96/84/95/573968495.db2.gz KTRWKPOZRAFQSV-QMMMGPOBSA-N 0 0 193.210 0.103 10 0 ACAERN Cc1cc(=O)[nH]c(SC[C@@H](C)[NH3+])n1 81868621 573968532 /nfs/dbraw/zinc/96/85/32/573968532.db2.gz KUXUGSWAYFLALO-RXMQYKEDSA-N 0 0 199.279 0.930 10 0 ACAERN Cc1nnc([C@@H]2CC[N@@H+](C)C2)c(N)n1 259252985 573968652 /nfs/dbraw/zinc/96/86/52/573968652.db2.gz PWOLZJPZNHXBPO-SSDOTTSWSA-N 0 0 193.254 0.181 10 0 ACAERN COC(=O)[C@@H](N)c1[nH]c(C)nc1C 259590021 573969104 /nfs/dbraw/zinc/96/91/04/573969104.db2.gz BVQDZMILWNTAJV-LURJTMIESA-N 0 0 183.211 0.199 10 0 ACAERN Clc1ccnc(-c2cn[nH]n2)n1 87598327 573968689 /nfs/dbraw/zinc/96/86/89/573968689.db2.gz CTEPJXLLOYUHPI-UHFFFAOYSA-N 0 0 181.586 0.915 10 0 ACAERN N[C@@H](c1cncnc1)c1cscn1 87589516 573968726 /nfs/dbraw/zinc/96/87/26/573968726.db2.gz JFKKJMGHGZSBRX-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN O=C(c1cn[nH]n1)C1CCOCC1 87598768 573968749 /nfs/dbraw/zinc/96/87/49/573968749.db2.gz UVUZFMZOQJEZDY-UHFFFAOYSA-N 0 0 181.195 0.414 10 0 ACAERN O=C([O-])[C@@H]1NCC[NH2+][C@H]1C1CCCC1 259253037 573968751 /nfs/dbraw/zinc/96/87/51/573968751.db2.gz PWYZARSDUCAZIG-DTWKUNHWSA-N 0 0 198.266 0.191 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]2OCCC[C@@H]2N1 259590137 573968763 /nfs/dbraw/zinc/96/87/63/573968763.db2.gz BWCGVRCYAZOVGP-CIUDSAMLSA-N 0 0 199.250 0.459 10 0 ACAERN O=C1CNc2ccc(CO)cc2O1 259253263 573968792 /nfs/dbraw/zinc/96/87/92/573968792.db2.gz NZADMJBLKDNCFT-UHFFFAOYSA-N 0 0 179.175 0.510 10 0 ACAERN CC(C)(C)[C@H](O)c1cn[nH]n1 87598873 573968833 /nfs/dbraw/zinc/96/88/33/573968833.db2.gz QHIOHWWTDRAZJG-ZCFIWIBFSA-N 0 0 155.201 0.884 10 0 ACAERN Cn1nccc1[C@H](N)c1cscn1 87594397 573968908 /nfs/dbraw/zinc/96/89/08/573968908.db2.gz NMQPQLYQYCIDTF-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN CCCc1ncc(C)n2c(N)nnc12 238230188 573968913 /nfs/dbraw/zinc/96/89/13/573968913.db2.gz PZSRLIUAHJMELX-UHFFFAOYSA-N 0 0 191.238 0.967 10 0 ACAERN CCn1cc([C@@H](O)c2cn[nH]n2)cn1 87599164 573968924 /nfs/dbraw/zinc/96/89/24/573968924.db2.gz RMPDJBYQLBWFKD-MRVPVSSYSA-N 0 0 193.210 0.103 10 0 ACAERN CC(C)S(=O)(=O)N1CC[C@H]1C 150330894 573968936 /nfs/dbraw/zinc/96/89/36/573968936.db2.gz RZHKYEXAILLLJI-SSDOTTSWSA-N 0 0 177.269 0.819 10 0 ACAERN Cc1ccncc1[C@@H](O)c1cn[nH]n1 87599276 573968941 /nfs/dbraw/zinc/96/89/41/573968941.db2.gz WQYSGPWESOTSMW-SECBINFHSA-N 0 0 190.206 0.590 10 0 ACAERN c1csc(NC2COC2)n1 87597419 573968968 /nfs/dbraw/zinc/96/89/68/573968968.db2.gz CFONUXOWXYQILI-UHFFFAOYSA-N 0 0 156.210 0.954 10 0 ACAERN Cc1nnc([C@H]2CC[N@@H+](C)C2)c(N)n1 259252988 573968973 /nfs/dbraw/zinc/96/89/73/573968973.db2.gz PWOLZJPZNHXBPO-ZETCQYMHSA-N 0 0 193.254 0.181 10 0 ACAERN CCCC(=O)CCOC=O 238228055 573969004 /nfs/dbraw/zinc/96/90/04/573969004.db2.gz BJADKSBCXAEWLP-UHFFFAOYSA-N 0 0 144.170 0.919 10 0 ACAERN O[C@@H](Cc1ccncc1)c1cn[nH]n1 87598953 573969026 /nfs/dbraw/zinc/96/90/26/573969026.db2.gz UQGSFHFHUAQQQX-VIFPVBQESA-N 0 0 190.206 0.476 10 0 ACAERN NNc1ccnc(-c2cscn2)n1 87596059 573969106 /nfs/dbraw/zinc/96/91/06/573969106.db2.gz XELKYDNCTOWUIM-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O[C@H](Cc1ccncc1)c1cn[nH]n1 87598955 573969123 /nfs/dbraw/zinc/96/91/23/573969123.db2.gz UQGSFHFHUAQQQX-SECBINFHSA-N 0 0 190.206 0.476 10 0 ACAERN CC1(C(CO)CO)CC1 238228238 573969130 /nfs/dbraw/zinc/96/91/30/573969130.db2.gz DIXXFQNYSBOLPZ-UHFFFAOYSA-N 0 0 130.187 0.387 10 0 ACAERN COC(CC(=O)c1nccn1C)OC 382141608 573969135 /nfs/dbraw/zinc/96/91/35/573969135.db2.gz ALRIDBQILVNITB-UHFFFAOYSA-N 0 0 198.222 0.612 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(F)c2c1OCO2 258193090 573971523 /nfs/dbraw/zinc/97/15/23/573971523.db2.gz RVIZHICHHRJREY-ZETCQYMHSA-N 0 0 199.181 0.547 10 0 ACAERN N[C@H](c1cncc(F)c1)c1cn[nH]n1 87599737 573971524 /nfs/dbraw/zinc/97/15/24/573971524.db2.gz RGINPRKYMWKMKN-MRVPVSSYSA-N 0 0 193.185 0.387 10 0 ACAERN CC(=O)Cc1csc(CCO)n1 258191537 573971537 /nfs/dbraw/zinc/97/15/37/573971537.db2.gz SPLVRXWPCRNCEK-UHFFFAOYSA-N 0 0 185.248 0.809 10 0 ACAERN COC(OC)[C@@]1(C)NCCS1 87602251 573971542 /nfs/dbraw/zinc/97/15/42/573971542.db2.gz YWWQVPSBJYNLPE-ZETCQYMHSA-N 0 0 177.269 0.658 10 0 ACAERN CCCc1nc(N)nc2nccnc12 238228343 573971553 /nfs/dbraw/zinc/97/15/53/573971553.db2.gz GWBCTZXIDJEUKH-UHFFFAOYSA-N 0 0 189.222 0.955 10 0 ACAERN CCCCN(C)C[C@H]([NH2+]C)C(=O)[O-] 45368023 573973506 /nfs/dbraw/zinc/97/35/06/573973506.db2.gz JADGXNKAIJYXLJ-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN CC(C)[C@H]1COC[C@H]1[NH2+]CC(=O)[O-] 687952880 573970143 /nfs/dbraw/zinc/97/01/43/573970143.db2.gz METAORFPPSVGMY-HTQZYQBOSA-N 0 0 187.239 0.332 10 0 ACAERN CC1(C)CC[C@](C)(C(N)=O)O1 238227366 573970203 /nfs/dbraw/zinc/97/02/03/573970203.db2.gz PFFIVYBGFUYRRG-MRVPVSSYSA-N 0 0 157.213 0.819 10 0 ACAERN CCCc1nc(OC)cc(=O)[nH]1 238228781 573970211 /nfs/dbraw/zinc/97/02/11/573970211.db2.gz KFLOQAUNBOGWGK-UHFFFAOYSA-N 0 0 168.196 0.731 10 0 ACAERN C[C@H](O)c1csc(-c2cn[nH]n2)n1 87601363 573970263 /nfs/dbraw/zinc/97/02/63/573970263.db2.gz IGPQUVDHSDZJFJ-BYPYZUCNSA-N 0 0 196.235 0.982 10 0 ACAERN CC1(C(C(N)=O)C(N)=O)CCCCC1 238228173 573970274 /nfs/dbraw/zinc/97/02/74/573970274.db2.gz VZHLZWBKCPTFID-UHFFFAOYSA-N 0 0 198.266 0.544 10 0 ACAERN O[C@H](c1cccnc1)c1cn[nH]n1 87599334 573970277 /nfs/dbraw/zinc/97/02/77/573970277.db2.gz BVKFJWWDTLYHLN-MRVPVSSYSA-N 0 0 176.179 0.281 10 0 ACAERN CC(C)[C@@H]1COC[C@@H]1[NH2+]CC(=O)[O-] 687952908 573970312 /nfs/dbraw/zinc/97/03/12/573970312.db2.gz METAORFPPSVGMY-YUMQZZPRSA-N 0 0 187.239 0.332 10 0 ACAERN C[C@H]1C[C@@]1(O)c1cn[nH]n1 87601984 573970331 /nfs/dbraw/zinc/97/03/31/573970331.db2.gz JVEJDXXJJFIOHS-NJGYIYPDSA-N 0 0 139.158 0.032 10 0 ACAERN O=C1NC[C@H](C[C@H]2CCOC2)O1 258193028 573970346 /nfs/dbraw/zinc/97/03/46/573970346.db2.gz FORFTQRKKMMALP-RQJHMYQMSA-N 0 0 171.196 0.521 10 0 ACAERN N[C@H](c1cccnc1)c1cn[nH]n1 87600270 573970347 /nfs/dbraw/zinc/97/03/47/573970347.db2.gz FZRORZVPHQJHSO-MRVPVSSYSA-N 0 0 175.195 0.248 10 0 ACAERN N[C@@H](c1cccnc1)c1cn[nH]n1 87600267 573970395 /nfs/dbraw/zinc/97/03/95/573970395.db2.gz FZRORZVPHQJHSO-QMMMGPOBSA-N 0 0 175.195 0.248 10 0 ACAERN CC1(C)CN(CCCO)C1=O 238228644 573970427 /nfs/dbraw/zinc/97/04/27/573970427.db2.gz XWNIHCUUROQLES-UHFFFAOYSA-N 0 0 157.213 0.237 10 0 ACAERN CCCc1c(N)noc1-c1cn[nH]n1 87602138 573970439 /nfs/dbraw/zinc/97/04/39/573970439.db2.gz IEJLOXBSROSVHZ-UHFFFAOYSA-N 0 0 193.210 0.994 10 0 ACAERN N[C@@H](c1cn[nH]n1)c1cccs1 87600477 573970480 /nfs/dbraw/zinc/97/04/80/573970480.db2.gz ALTMKMLDZUGOPY-ZETCQYMHSA-N 0 0 180.236 0.914 10 0 ACAERN O=C1NC[C@H](C[C@@H]2CCOC2)O1 258193012 573970491 /nfs/dbraw/zinc/97/04/91/573970491.db2.gz FORFTQRKKMMALP-BQBZGAKWSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cn[nH]n1 87601981 573970506 /nfs/dbraw/zinc/97/05/06/573970506.db2.gz JVEJDXXJJFIOHS-INEUFUBQSA-N 0 0 139.158 0.032 10 0 ACAERN CCc1c(-c2cn[nH]n2)noc1N 87601704 573970533 /nfs/dbraw/zinc/97/05/33/573970533.db2.gz OAVZANTYPDFUJI-UHFFFAOYSA-N 0 0 179.183 0.604 10 0 ACAERN Cc1c(-c2cn[nH]n2)noc1N 87601702 573970542 /nfs/dbraw/zinc/97/05/42/573970542.db2.gz QIEPVTZBGBEANN-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]2OCCC[C@H]2N1 259590154 573970583 /nfs/dbraw/zinc/97/05/83/573970583.db2.gz BWCGVRCYAZOVGP-VGMNWLOBSA-N 0 0 199.250 0.459 10 0 ACAERN CNc1cc(C)nc(-c2cn[nH]n2)n1 87601383 573970744 /nfs/dbraw/zinc/97/07/44/573970744.db2.gz KCVILKWKGJBTJH-UHFFFAOYSA-N 0 0 190.210 0.612 10 0 ACAERN CCCc1c(N)n[nH]c1-c1c[nH]nn1 87601699 573970760 /nfs/dbraw/zinc/97/07/60/573970760.db2.gz DYRKZDHVODKOLI-UHFFFAOYSA-N 0 0 192.226 0.730 10 0 ACAERN N[C@H](c1ccsc1)c1cn[nH]n1 87600376 573970769 /nfs/dbraw/zinc/97/07/69/573970769.db2.gz OSPOUVQNYQVPBP-SSDOTTSWSA-N 0 0 180.236 0.914 10 0 ACAERN O=C1NC[C@@H](C[C@@H]2CCOC2)O1 258193018 573970784 /nfs/dbraw/zinc/97/07/84/573970784.db2.gz FORFTQRKKMMALP-NKWVEPMBSA-N 0 0 171.196 0.521 10 0 ACAERN COc1nc(N)c(CO)cc1Cl 104392974 573972049 /nfs/dbraw/zinc/97/20/49/573972049.db2.gz ITUZDYXOTFSXCU-UHFFFAOYSA-N 0 0 188.614 0.818 10 0 ACAERN C[C@@H](N)c1nnc(-c2cn[nH]n2)s1 87602094 573972050 /nfs/dbraw/zinc/97/20/50/573972050.db2.gz QPSCYGMFBZDZAF-GSVOUGTGSA-N 0 0 196.239 0.343 10 0 ACAERN CCCCC(=O)[C@H](O)CO 238228590 573970805 /nfs/dbraw/zinc/97/08/05/573970805.db2.gz UZYXMAZUWNBINU-SSDOTTSWSA-N 0 0 146.186 0.099 10 0 ACAERN Cc1ccncc1[C@@H](N)c1cn[nH]n1 87599861 573970827 /nfs/dbraw/zinc/97/08/27/573970827.db2.gz WUXXNBKQLQMEPW-SECBINFHSA-N 0 0 189.222 0.556 10 0 ACAERN CCC1(CC)NNC(=S)NC1=O 238228263 573970859 /nfs/dbraw/zinc/97/08/59/573970859.db2.gz CICJBGAIKNMMBL-UHFFFAOYSA-N 0 0 187.268 0.054 10 0 ACAERN N[C@H](c1cn[nH]n1)c1ccco1 87600415 573970870 /nfs/dbraw/zinc/97/08/70/573970870.db2.gz RAWFOENRJMEMGX-SSDOTTSWSA-N 0 0 164.168 0.446 10 0 ACAERN C[C@@H](O)c1csc(-c2cn[nH]n2)n1 87601364 573970882 /nfs/dbraw/zinc/97/08/82/573970882.db2.gz IGPQUVDHSDZJFJ-SCSAIBSYSA-N 0 0 196.235 0.982 10 0 ACAERN CC(C)[C@@H]1COC[C@H]1[NH2+]CC(=O)[O-] 687952882 573970904 /nfs/dbraw/zinc/97/09/04/573970904.db2.gz METAORFPPSVGMY-JGVFFNPUSA-N 0 0 187.239 0.332 10 0 ACAERN O[C@@H](CC1CCOCC1)c1cn[nH]n1 87599677 573970917 /nfs/dbraw/zinc/97/09/17/573970917.db2.gz HVECYORGKPFXDE-VIFPVBQESA-N 0 0 197.238 0.655 10 0 ACAERN O=C([O-])[C@H]1NCC[NH2+][C@@H]1C1CCCC1 259253034 573970924 /nfs/dbraw/zinc/97/09/24/573970924.db2.gz PWYZARSDUCAZIG-BDAKNGLRSA-N 0 0 198.266 0.191 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]2OCCC[C@@H]2N1 259590163 573970933 /nfs/dbraw/zinc/97/09/33/573970933.db2.gz BWCGVRCYAZOVGP-XHNCKOQMSA-N 0 0 199.250 0.459 10 0 ACAERN CCC[C@H](O)c1cn[nH]n1 87599339 573971027 /nfs/dbraw/zinc/97/10/27/573971027.db2.gz CPRSMXYCLMHGAB-LURJTMIESA-N 0 0 141.174 0.638 10 0 ACAERN CC[C@@H]1C[C@]1(O)c1cn[nH]n1 87601985 573971053 /nfs/dbraw/zinc/97/10/53/573971053.db2.gz YTOOVFPWVUTZTK-IYSWYEEDSA-N 0 0 153.185 0.422 10 0 ACAERN CC1(C)[C@@H]2[C@@H]3C(=O)[C@@]1(C)C[C@@]32O 238227602 573971057 /nfs/dbraw/zinc/97/10/57/573971057.db2.gz ARSJWBOBCMABHH-MLTZYSBQSA-N 0 0 166.220 0.982 10 0 ACAERN CCCc1nc(NC(C)=O)no1 238228520 573971064 /nfs/dbraw/zinc/97/10/64/573971064.db2.gz MZQGLKJESPDKBS-UHFFFAOYSA-N 0 0 169.184 0.981 10 0 ACAERN Cn1nnnc1-c1cccc(CO)c1 687949779 573971068 /nfs/dbraw/zinc/97/10/68/573971068.db2.gz TVXNYXVVKMYLKE-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN Cc1nc(-c2cn[nH]n2)nc(N)c1C 87601379 573971093 /nfs/dbraw/zinc/97/10/93/573971093.db2.gz YNBGBKDETSKTHT-UHFFFAOYSA-N 0 0 190.210 0.461 10 0 ACAERN CC[C@H](C)[C@@H](O)c1cn[nH]n1 87599401 573971109 /nfs/dbraw/zinc/97/11/09/573971109.db2.gz JVZDJIHKEYHFTG-CAHLUQPWSA-N 0 0 155.201 0.884 10 0 ACAERN O=C(Nc1ccon1)c1cn[nH]n1 87602191 573971119 /nfs/dbraw/zinc/97/11/19/573971119.db2.gz UIZKWJSXFLQUCU-UHFFFAOYSA-N 0 0 179.139 0.045 10 0 ACAERN Cc1cc(=O)[nH]c(SC[C@H](C)[NH3+])n1 81868622 573971140 /nfs/dbraw/zinc/97/11/40/573971140.db2.gz KUXUGSWAYFLALO-YFKPBYRVSA-N 0 0 199.279 0.930 10 0 ACAERN CCC(=O)[C@@H]1OC(=O)N[C@@H]1C 238227502 573971147 /nfs/dbraw/zinc/97/11/47/573971147.db2.gz LVLVIYTYUZFVJF-INEUFUBQSA-N 0 0 157.169 0.462 10 0 ACAERN Cc1cc(C)n(CCC(O)O)n1 642810942 573971148 /nfs/dbraw/zinc/97/11/48/573971148.db2.gz KIYQGBQSGSCDIO-UHFFFAOYSA-N 0 0 169.204 0.838 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1nncs1 123262048 573971155 /nfs/dbraw/zinc/97/11/55/573971155.db2.gz NQYLRYQQKCSRSE-RITPCOANSA-N 0 0 187.268 0.967 10 0 ACAERN CC(C)[C@H]1COC[C@@H]1[NH2+]CC(=O)[O-] 687952901 573971173 /nfs/dbraw/zinc/97/11/73/573971173.db2.gz METAORFPPSVGMY-SFYZADRCSA-N 0 0 187.239 0.332 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]2OCCC[C@H]2N1 259590146 573971181 /nfs/dbraw/zinc/97/11/81/573971181.db2.gz BWCGVRCYAZOVGP-HRDYMLBCSA-N 0 0 199.250 0.459 10 0 ACAERN C[C@H](CCCO)CN=[S@@](C)(N)=O 404843106 573971233 /nfs/dbraw/zinc/97/12/33/573971233.db2.gz NIXUDIRYCHDJLQ-JMCQJSRRSA-N 0 0 194.300 0.367 10 0 ACAERN CC/N=c1/snc(N)n1CC 238227410 573971240 /nfs/dbraw/zinc/97/12/40/573971240.db2.gz HOAKOJGGSYVBLG-SOFGYWHQSA-N 0 0 172.257 0.467 10 0 ACAERN COc1nc(C(N)=O)c(F)cc1C 104391407 573971260 /nfs/dbraw/zinc/97/12/60/573971260.db2.gz DGXRUMJFYPUFJP-UHFFFAOYSA-N 0 0 184.170 0.637 10 0 ACAERN CCCC(=O)COCCO 238228740 573971328 /nfs/dbraw/zinc/97/13/28/573971328.db2.gz KNEFRCPFJALUQW-UHFFFAOYSA-N 0 0 146.186 0.365 10 0 ACAERN CC1(C)C(=O)[C@@H]2C[C@@H]3O[C@@H]3[C@@H]21 238227955 573971382 /nfs/dbraw/zinc/97/13/82/573971382.db2.gz IBQSFZFMAMIPOH-UCROKIRRSA-N 0 0 152.193 0.999 10 0 ACAERN COC(=O)c1c(C)ncnc1OC 259590073 573971399 /nfs/dbraw/zinc/97/13/99/573971399.db2.gz BVRAOCAEXAZLGQ-UHFFFAOYSA-N 0 0 182.179 0.580 10 0 ACAERN O=C1NC[C@@H](C[C@H]2CCOC2)O1 258193023 573971407 /nfs/dbraw/zinc/97/14/07/573971407.db2.gz FORFTQRKKMMALP-RNFRBKRXSA-N 0 0 171.196 0.521 10 0 ACAERN CCC(=O)[C@@H]1OC(=O)N[C@H]1C 238227517 573971446 /nfs/dbraw/zinc/97/14/46/573971446.db2.gz LVLVIYTYUZFVJF-UJURSFKZSA-N 0 0 157.169 0.462 10 0 ACAERN COC(=O)[C@H](N)c1[nH]c(C)nc1C 259590032 573971453 /nfs/dbraw/zinc/97/14/53/573971453.db2.gz BVQDZMILWNTAJV-ZCFIWIBFSA-N 0 0 183.211 0.199 10 0 ACAERN CCNc1nc(-c2cn[nH]n2)ns1 87601679 573971588 /nfs/dbraw/zinc/97/15/88/573971588.db2.gz GLRMFQWUSOYSMD-UHFFFAOYSA-N 0 0 196.239 0.755 10 0 ACAERN Nc1cnc2c(N)[nH]nc2c1 104395559 573971632 /nfs/dbraw/zinc/97/16/32/573971632.db2.gz MVJOEPKXZYAFSS-UHFFFAOYSA-N 0 0 149.157 0.122 10 0 ACAERN CCN(C(C)=O)c1cccc(=O)[nH]1 238228385 573971639 /nfs/dbraw/zinc/97/16/39/573971639.db2.gz KXCPJUKVBKCXDH-UHFFFAOYSA-N 0 0 180.207 0.748 10 0 ACAERN Clc1nc(-c2cn[nH]n2)ns1 87601677 573971656 /nfs/dbraw/zinc/97/16/56/573971656.db2.gz IEXCBYLQTAIBNY-UHFFFAOYSA-N 0 0 187.615 0.977 10 0 ACAERN O[C@@H](c1cncc(F)c1)c1cn[nH]n1 87599643 573971673 /nfs/dbraw/zinc/97/16/73/573971673.db2.gz AQGVBFYPDWMKJH-QMMMGPOBSA-N 0 0 194.169 0.421 10 0 ACAERN CCC1(CC)NNC(=S)N1 238228247 573971689 /nfs/dbraw/zinc/97/16/89/573971689.db2.gz BTBYRLYLGRQFSM-UHFFFAOYSA-N 0 0 159.258 0.485 10 0 ACAERN Cc1nccn1[C@H](C(=O)[O-])[C@H](C)O 104398632 573971693 /nfs/dbraw/zinc/97/16/93/573971693.db2.gz XMTYMHHNRCIJCD-FSPLSTOPSA-N 0 0 184.195 0.198 10 0 ACAERN C[C@H](C[NH2+]CCn1ccnc1)C(=O)[O-] 42541353 573971709 /nfs/dbraw/zinc/97/17/09/573971709.db2.gz DFQMJKQBVXRCQU-MRVPVSSYSA-N 0 0 197.238 0.193 10 0 ACAERN C[C@H](O)c1cnc(-c2cn[nH]n2)s1 87601361 573971732 /nfs/dbraw/zinc/97/17/32/573971732.db2.gz XXLJAAWFSQQYOR-BYPYZUCNSA-N 0 0 196.235 0.982 10 0 ACAERN CCO[C@@H]1CCCC[C@@]1([NH3+])C(=O)[O-] 104396348 573971757 /nfs/dbraw/zinc/97/17/57/573971757.db2.gz JGGRPHFGXASAFG-APPZFPTMSA-N 0 0 187.239 0.748 10 0 ACAERN CCC[C@H]1C[C@]1(O)c1cn[nH]n1 87601990 573971766 /nfs/dbraw/zinc/97/17/66/573971766.db2.gz LAXJOWNWOWOEII-POYBYMJQSA-N 0 0 167.212 0.812 10 0 ACAERN COc1ccc(N)cc1NCCO 104394264 573971781 /nfs/dbraw/zinc/97/17/81/573971781.db2.gz MWUOBQDGICQMPA-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN O[C@H](c1cn[nH]n1)C1CCOCC1 87599353 573971815 /nfs/dbraw/zinc/97/18/15/573971815.db2.gz GCIDZNQYGOLVJS-QMMMGPOBSA-N 0 0 183.211 0.265 10 0 ACAERN Nc1n[nH]c(N)c1Cc1cccnc1 104393502 573971827 /nfs/dbraw/zinc/97/18/27/573971827.db2.gz KNEYJIFKRRXPSE-UHFFFAOYSA-N 0 0 189.222 0.560 10 0 ACAERN CCc1cc(N)nc(-c2cn[nH]n2)n1 87601375 573971847 /nfs/dbraw/zinc/97/18/47/573971847.db2.gz LTWIQGHEWRVIEC-UHFFFAOYSA-N 0 0 190.210 0.406 10 0 ACAERN CCC(=O)[C@@](C)(O)CC(C)=O 238228718 573971850 /nfs/dbraw/zinc/97/18/50/573971850.db2.gz JKKUQDOQJVHGFB-QMMMGPOBSA-N 0 0 158.197 0.696 10 0 ACAERN C[C@H](C[NH2+]CCn1cccn1)C(=O)[O-] 42540765 573971860 /nfs/dbraw/zinc/97/18/60/573971860.db2.gz TYTUQMNRQFUDFP-MRVPVSSYSA-N 0 0 197.238 0.193 10 0 ACAERN C=CS(=O)(=O)n1ccnc1 104395955 573971871 /nfs/dbraw/zinc/97/18/71/573971871.db2.gz SYSSPPMCIDPXQO-UHFFFAOYSA-N 0 0 158.182 0.205 10 0 ACAERN CCCCC(=O)[C@H](O)OC 238228600 573971884 /nfs/dbraw/zinc/97/18/84/573971884.db2.gz RRBXYHPUDWHOTN-SSDOTTSWSA-N 0 0 146.186 0.711 10 0 ACAERN CCO[C@@H]1CCCC[C@]1([NH3+])C(=O)[O-] 104396343 573971892 /nfs/dbraw/zinc/97/18/92/573971892.db2.gz JGGRPHFGXASAFG-VXNVDRBHSA-N 0 0 187.239 0.748 10 0 ACAERN O[C@@H](c1cn[nH]n1)C1CCOCC1 87599350 573971900 /nfs/dbraw/zinc/97/19/00/573971900.db2.gz GCIDZNQYGOLVJS-MRVPVSSYSA-N 0 0 183.211 0.265 10 0 ACAERN C[NH2+][C@@H](c1cnn[n-]1)C(C)C 87600649 573971947 /nfs/dbraw/zinc/97/19/47/573971947.db2.gz UZISSDGVTVVENI-SSDOTTSWSA-N 0 0 154.217 0.721 10 0 ACAERN [NH2+]=C(c1cnn[n-]1)N1CCCCC1 87601503 573971960 /nfs/dbraw/zinc/97/19/60/573971960.db2.gz YQYKOOJTOIQPMG-UHFFFAOYSA-N 0 0 179.227 0.616 10 0 ACAERN Nc1c[nH]c(CCC(=O)[O-])n1 104397637 573971973 /nfs/dbraw/zinc/97/19/73/573971973.db2.gz RLCYIBOOCZFWLW-UHFFFAOYSA-N 0 0 155.157 0.009 10 0 ACAERN CCO[C@H]1CCCC[C@@]1([NH3+])C(=O)[O-] 104396352 573971995 /nfs/dbraw/zinc/97/19/95/573971995.db2.gz JGGRPHFGXASAFG-CBAPKCEASA-N 0 0 187.239 0.748 10 0 ACAERN COc1ncc2c(n1)N(C)CCN2 104391808 573972003 /nfs/dbraw/zinc/97/20/03/573972003.db2.gz USYBVJAOQDFQNW-UHFFFAOYSA-N 0 0 180.211 0.347 10 0 ACAERN Cc1cc(N)nc(N)c1F 104392264 573972016 /nfs/dbraw/zinc/97/20/16/573972016.db2.gz PCNVJEDKJNITOE-UHFFFAOYSA-N 0 0 141.149 0.694 10 0 ACAERN O[C@H](c1cncc(F)c1)c1cn[nH]n1 87599646 573972033 /nfs/dbraw/zinc/97/20/33/573972033.db2.gz AQGVBFYPDWMKJH-MRVPVSSYSA-N 0 0 194.169 0.421 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCN2CCC[C@@H]21 123266102 573973097 /nfs/dbraw/zinc/97/30/97/573973097.db2.gz JCQKGQGAKXLDMO-SCZZXKLOSA-N 0 0 198.266 0.287 10 0 ACAERN CC[C@H]([NH+](C)C)C1(C(=O)[O-])COC1 259588452 573974682 /nfs/dbraw/zinc/97/46/82/573974682.db2.gz QDHZJFBNBYTFHB-ZETCQYMHSA-N 0 0 187.239 0.428 10 0 ACAERN C[C@H](O)C[C@@H]1OC(=O)[C@H]1C 81915474 573974047 /nfs/dbraw/zinc/97/40/47/573974047.db2.gz UDJIMYCDGADUOR-ZLUOBGJFSA-N 0 0 144.170 0.319 10 0 ACAERN CC[C@H](C)CN1C(=O)CN[C@H](C)C1=O 85088368 573974053 /nfs/dbraw/zinc/97/40/53/573974053.db2.gz RLIGFWVJXPYJKV-JGVFFNPUSA-N 0 0 198.266 0.379 10 0 ACAERN CC[NH2+][C@H](CN1CCCC1)C(=O)[O-] 45375076 573974076 /nfs/dbraw/zinc/97/40/76/573974076.db2.gz NMSMVHFCAWTBFN-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN CC(=O)Nc1ccc(F)c(C(N)=O)n1 104395916 573972952 /nfs/dbraw/zinc/97/29/52/573972952.db2.gz RKSCLFLQWKEOKW-UHFFFAOYSA-N 0 0 197.169 0.278 10 0 ACAERN CO[C@@H]1[C@@H](O)CCO[C@H]1C 81915249 573972958 /nfs/dbraw/zinc/97/29/58/573972958.db2.gz BXUPXHAACXBGIR-ACZMJKKPSA-N 0 0 146.186 0.171 10 0 ACAERN CC[S@@](=O)[C@H](C)C(C)=O 81915608 573972970 /nfs/dbraw/zinc/97/29/70/573972970.db2.gz WLKASGBFFDYJOM-MUWHJKNJSA-N 0 0 148.227 0.733 10 0 ACAERN FC(F)(F)C1=CNNN1 104391482 573973024 /nfs/dbraw/zinc/97/30/24/573973024.db2.gz BJYUBXBCIWICRO-UHFFFAOYSA-N 0 0 139.080 0.003 10 0 ACAERN CCn1nccc1[C@@H](N)c1cn[nH]n1 87600091 573973043 /nfs/dbraw/zinc/97/30/43/573973043.db2.gz APGIJINTLISBSQ-QMMMGPOBSA-N 0 0 192.226 0.069 10 0 ACAERN CC[C@]([NH3+])(C(=O)[O-])c1ccc(N)cc1 104397480 573973048 /nfs/dbraw/zinc/97/30/48/573973048.db2.gz GFMKJAOBEIRUCB-SNVBAGLBSA-N 0 0 194.234 0.917 10 0 ACAERN CCC[C@@H](O)c1cn[nH]n1 87599341 573973062 /nfs/dbraw/zinc/97/30/62/573973062.db2.gz CPRSMXYCLMHGAB-ZCFIWIBFSA-N 0 0 141.174 0.638 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CCN2CCC[C@@H]21 123265875 573973073 /nfs/dbraw/zinc/97/30/73/573973073.db2.gz JCQKGQGAKXLDMO-PSASIEDQSA-N 0 0 198.266 0.287 10 0 ACAERN CC(C)CC(=O)OCCO 81915426 573973096 /nfs/dbraw/zinc/97/30/96/573973096.db2.gz ACMFZBFCYUCGEB-UHFFFAOYSA-N 0 0 146.186 0.568 10 0 ACAERN Cc1cc(N)nc(C(N)=O)c1 104396519 573973106 /nfs/dbraw/zinc/97/31/06/573973106.db2.gz WERPNINFJAAZQL-UHFFFAOYSA-N 0 0 151.169 0.071 10 0 ACAERN C[C@H](O)[C@H](O)C1CC1 81915000 573973115 /nfs/dbraw/zinc/97/31/15/573973115.db2.gz FEICOXZXZZMRTR-NJGYIYPDSA-N 0 0 116.160 0.138 10 0 ACAERN CC[C@@H](CO)COC(C)=O 81914357 573973141 /nfs/dbraw/zinc/97/31/41/573973141.db2.gz WTGACPCFCAQMNJ-ZETCQYMHSA-N 0 0 146.186 0.568 10 0 ACAERN N[C@@H](c1cn[nH]n1)c1ccccc1F 87600338 573973151 /nfs/dbraw/zinc/97/31/51/573973151.db2.gz FUNJBXIMVJMEBR-SECBINFHSA-N 0 0 192.197 0.992 10 0 ACAERN O=CNCCCC1CC1 81915008 573973180 /nfs/dbraw/zinc/97/31/80/573973180.db2.gz CRFJVVTVXHCMJJ-UHFFFAOYSA-N 0 0 127.187 0.923 10 0 ACAERN CC(C)CN1C(=O)CNC(C)(C)C1=O 85088876 573973192 /nfs/dbraw/zinc/97/31/92/573973192.db2.gz GTVQKDTXYZOJRF-UHFFFAOYSA-N 0 0 198.266 0.379 10 0 ACAERN CCCN(C)C[C@H]([NH2+]CC)C(=O)[O-] 45381926 573973201 /nfs/dbraw/zinc/97/32/01/573973201.db2.gz RTVUWQHEYYBQLI-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN CCC[C@@H]1C[C@]1(O)c1cn[nH]n1 87601989 573973205 /nfs/dbraw/zinc/97/32/05/573973205.db2.gz LAXJOWNWOWOEII-HTRCEHHLSA-N 0 0 167.212 0.812 10 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189.222 0.556 10 0 ACAERN [NH3+]CCNc1scnc1C(=O)[O-] 81896979 573973300 /nfs/dbraw/zinc/97/33/00/573973300.db2.gz XPBMRWFIEIVOGT-UHFFFAOYSA-N 0 0 187.224 0.212 10 0 ACAERN CC1(C)CNC(=O)C(=O)C1(C)C 238229158 573973305 /nfs/dbraw/zinc/97/33/05/573973305.db2.gz XCLSYUADHOHTPC-UHFFFAOYSA-N 0 0 169.224 0.738 10 0 ACAERN C[C@@H]1CC[C@H](O)OC1 81914703 573973306 /nfs/dbraw/zinc/97/33/06/573973306.db2.gz XYTJEQXHDFWATK-PHDIDXHHSA-N 0 0 116.160 0.751 10 0 ACAERN CC(C)(C)OC(=O)N[C@H]1CC[NH2+]1 104395081 573973335 /nfs/dbraw/zinc/97/33/35/573973335.db2.gz AHOGNWMJZLUEQS-LURJTMIESA-N 0 0 172.228 0.831 10 0 ACAERN Cc1cc(N)nc(-c2cn[nH]n2)n1 87601371 573973337 /nfs/dbraw/zinc/97/33/37/573973337.db2.gz QNVPZLYWFUHILH-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN CCC[C@@H]1CNC1=O 81914349 573973348 /nfs/dbraw/zinc/97/33/48/573973348.db2.gz WYGRRWVBMLNTHS-RXMQYKEDSA-N 0 0 113.160 0.533 10 0 ACAERN C[C@H](N)c1nnc(-c2cn[nH]n2)s1 87602093 573973358 /nfs/dbraw/zinc/97/33/58/573973358.db2.gz QPSCYGMFBZDZAF-VKHMYHEASA-N 0 0 196.239 0.343 10 0 ACAERN CO[C@@H]1CCCC[C@@]1([NH3+])C(=O)[O-] 104391241 573973405 /nfs/dbraw/zinc/97/34/05/573973405.db2.gz BCDOIFOFXGNYKY-SVRRBLITSA-N 0 0 173.212 0.358 10 0 ACAERN CCS(=O)(=O)CCC(C)=O 81907150 573973451 /nfs/dbraw/zinc/97/34/51/573973451.db2.gz ZGDXAJTZUDAYSN-UHFFFAOYSA-N 0 0 164.226 0.400 10 0 ACAERN CCN1C(=O)C[C@@H](CO)C1(C)C 259255578 573973428 /nfs/dbraw/zinc/97/34/28/573973428.db2.gz MQUNHBTYIUZZIH-ZETCQYMHSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@H]1C[C@]1(O)c1cn[nH]n1 87601982 573973432 /nfs/dbraw/zinc/97/34/32/573973432.db2.gz JVEJDXXJJFIOHS-UJURSFKZSA-N 0 0 139.158 0.032 10 0 ACAERN CC(C)S(=O)(=O)[C@H]1CCCC1=O 81909133 573973435 /nfs/dbraw/zinc/97/34/35/573973435.db2.gz MNDBILMUQFYYLL-QMMMGPOBSA-N 0 0 190.264 0.931 10 0 ACAERN COC(OC)[C@]1(C)NCCS1 87602252 573973440 /nfs/dbraw/zinc/97/34/40/573973440.db2.gz YWWQVPSBJYNLPE-SSDOTTSWSA-N 0 0 177.269 0.658 10 0 ACAERN N[C@@H](c1cncc(F)c1)c1cn[nH]n1 87599734 573973470 /nfs/dbraw/zinc/97/34/70/573973470.db2.gz RGINPRKYMWKMKN-QMMMGPOBSA-N 0 0 193.185 0.387 10 0 ACAERN CCS(=O)(=O)[C@@H]1CCCCC1=O 81907203 573973473 /nfs/dbraw/zinc/97/34/73/573973473.db2.gz AAPMNXHIKNJPNE-MRVPVSSYSA-N 0 0 190.264 0.933 10 0 ACAERN CC(C)CN(C)C=O 81915463 573973484 /nfs/dbraw/zinc/97/34/84/573973484.db2.gz SNWYUIAZWLEXAD-UHFFFAOYSA-N 0 0 115.176 0.731 10 0 ACAERN CC[C@@H](C)[C@@H](O)c1cn[nH]n1 87599400 573973499 /nfs/dbraw/zinc/97/34/99/573973499.db2.gz JVZDJIHKEYHFTG-IYSWYEEDSA-N 0 0 155.201 0.884 10 0 ACAERN Nc1[nH][nH]c(=O)c1Cc1ccco1 104393509 573973510 /nfs/dbraw/zinc/97/35/10/573973510.db2.gz HXGDPIUWQHEIBG-UHFFFAOYSA-N 0 0 179.179 0.469 10 0 ACAERN CC[S@@](=O)CCC(C)=O 81915600 573973512 /nfs/dbraw/zinc/97/35/12/573973512.db2.gz HSXDYYUVIYOMJP-VIFPVBQESA-N 0 0 148.227 0.734 10 0 ACAERN CC(=O)N1C[C@H](O)CCC1(C)C 259030128 573973519 /nfs/dbraw/zinc/97/35/19/573973519.db2.gz FHMFYDWDRQZMBV-MRVPVSSYSA-N 0 0 171.240 0.768 10 0 ACAERN CCN(CC)C[C@@H]([NH2+]C)C(=O)[O-] 45375713 573973530 /nfs/dbraw/zinc/97/35/30/573973530.db2.gz FNGHBWHGKIUVNK-SSDOTTSWSA-N 0 0 174.244 0.001 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1cn[nH]n1 87601983 573973576 /nfs/dbraw/zinc/97/35/76/573973576.db2.gz JVEJDXXJJFIOHS-XINAWCOVSA-N 0 0 139.158 0.032 10 0 ACAERN Cc1cc(N)nc(C(N)=O)c1F 104396214 573973578 /nfs/dbraw/zinc/97/35/78/573973578.db2.gz DJENNJGCEAMGRM-UHFFFAOYSA-N 0 0 169.159 0.210 10 0 ACAERN CCCN1CCCNC1=O 81915396 573973580 /nfs/dbraw/zinc/97/35/80/573973580.db2.gz NLCVQJINQRXQHX-UHFFFAOYSA-N 0 0 142.202 0.812 10 0 ACAERN Nc1cc(-c2cn[nH]n2)on1 87602135 573973627 /nfs/dbraw/zinc/97/36/27/573973627.db2.gz LBTXFSOXDGFFLG-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN CCCn1cccnc1=O 81914437 573973635 /nfs/dbraw/zinc/97/36/35/573973635.db2.gz XMOFZKBNDHOTNZ-UHFFFAOYSA-N 0 0 138.170 0.653 10 0 ACAERN C=CS(=O)(=O)n1cccn1 104395963 573973643 /nfs/dbraw/zinc/97/36/43/573973643.db2.gz AUIJIBNCIDTPHG-UHFFFAOYSA-N 0 0 158.182 0.205 10 0 ACAERN CCCS(=O)(=O)[C@H](C)C(C)=O 81908088 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/nfs/dbraw/zinc/97/37/18/573973718.db2.gz RUWSRPRKRRYBLD-UHFFFAOYSA-N 0 0 140.146 0.167 10 0 ACAERN COc1cc(C)c(F)c(C(N)=O)n1 104391409 573973720 /nfs/dbraw/zinc/97/37/20/573973720.db2.gz RYQUXGBTMUGSPH-UHFFFAOYSA-N 0 0 184.170 0.637 10 0 ACAERN Cc1cc(Cl)c(C(N)=O)nc1N 104395925 573973742 /nfs/dbraw/zinc/97/37/42/573973742.db2.gz GJKRCCLBAHGHJB-UHFFFAOYSA-N 0 0 185.614 0.725 10 0 ACAERN CC1(C)CNC(=O)CCC1=O 238229341 573973760 /nfs/dbraw/zinc/97/37/60/573973760.db2.gz QELMXXWDBORLPM-UHFFFAOYSA-N 0 0 155.197 0.492 10 0 ACAERN C[C@H]1C(=O)C[C@@H](C)OC1=O 81915175 573973797 /nfs/dbraw/zinc/97/37/97/573973797.db2.gz LPIWTTXQQNRSLU-UHNVWZDZSA-N 0 0 142.154 0.527 10 0 ACAERN CCn1nccc1[C@H](N)c1cn[nH]n1 87600090 573973803 /nfs/dbraw/zinc/97/38/03/573973803.db2.gz APGIJINTLISBSQ-MRVPVSSYSA-N 0 0 192.226 0.069 10 0 ACAERN COc1nc(C(N)=O)c(N)cc1C 104396224 573973807 /nfs/dbraw/zinc/97/38/07/573973807.db2.gz ZVHFVEAACZVJTJ-UHFFFAOYSA-N 0 0 181.195 0.080 10 0 ACAERN CCC(=O)[C@@]1(Cl)CCOC1=O 238229300 573973810 /nfs/dbraw/zinc/97/38/10/573973810.db2.gz ZCMZURORQXKUNO-ZETCQYMHSA-N 0 0 176.599 0.890 10 0 ACAERN OCCC[C@H]1CC[C@H](O)C1 81915201 573973813 /nfs/dbraw/zinc/97/38/13/573973813.db2.gz DFHKISZCAYOVOY-YUMQZZPRSA-N 0 0 144.214 0.920 10 0 ACAERN O=C([O-])[C@H](CN1CCCC1)[NH2+]C1CC1 45375091 573973822 /nfs/dbraw/zinc/97/38/22/573973822.db2.gz BTQQGFDMEAYESN-VIFPVBQESA-N 0 0 198.266 0.287 10 0 ACAERN CCC(=O)[C@@]1(O)CCCCC1=O 238229390 573974610 /nfs/dbraw/zinc/97/46/10/573974610.db2.gz ARZQMGMJAGQUCL-VIFPVBQESA-N 0 0 170.208 0.840 10 0 ACAERN COC(=O)c1ccc(C(N)=O)nc1C 104391831 573974611 /nfs/dbraw/zinc/97/46/11/573974611.db2.gz AGJACHXAYQXYCP-UHFFFAOYSA-N 0 0 194.190 0.276 10 0 ACAERN CCC[C@H]1C[C@@]1(O)c1cn[nH]n1 87601992 573973837 /nfs/dbraw/zinc/97/38/37/573973837.db2.gz LAXJOWNWOWOEII-XPUUQOCRSA-N 0 0 167.212 0.812 10 0 ACAERN CC(C)S(=O)(=O)[C@@H]1CCCC1=O 81909132 573973849 /nfs/dbraw/zinc/97/38/49/573973849.db2.gz MNDBILMUQFYYLL-MRVPVSSYSA-N 0 0 190.264 0.931 10 0 ACAERN CCc1c(N)noc1-c1cn[nH]n1 87602136 573973856 /nfs/dbraw/zinc/97/38/56/573973856.db2.gz GMDCPNXNARFEOU-UHFFFAOYSA-N 0 0 179.183 0.604 10 0 ACAERN CC(=O)[C@H](C)S(=O)(=O)C(C)C 81909062 573973868 /nfs/dbraw/zinc/97/38/68/573973868.db2.gz XWNHYDRRPWUSSU-ZETCQYMHSA-N 0 0 178.253 0.787 10 0 ACAERN CCC[C@@H]1C[C@@]1(O)c1cn[nH]n1 87601991 573973870 /nfs/dbraw/zinc/97/38/70/573973870.db2.gz LAXJOWNWOWOEII-SVRRBLITSA-N 0 0 167.212 0.812 10 0 ACAERN Cc1c(N)noc1-c1cn[nH]n1 87602134 573973879 /nfs/dbraw/zinc/97/38/79/573973879.db2.gz FIXCMAOCZOQVKU-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN CC(C)(C)C(=O)OCO 81914704 573974680 /nfs/dbraw/zinc/97/46/80/573974680.db2.gz OLKGTKIYKWXMOZ-UHFFFAOYSA-N 0 0 132.159 0.526 10 0 ACAERN N[C@@H](c1cccc(F)c1)c1cn[nH]n1 87600153 573973909 /nfs/dbraw/zinc/97/39/09/573973909.db2.gz SLSJVBUKOWYETC-VIFPVBQESA-N 0 0 192.197 0.992 10 0 ACAERN CCC(=O)[C@@]1(C)CCOC1=O 238229036 573973914 /nfs/dbraw/zinc/97/39/14/573973914.db2.gz KCGIXNCJQAEQJN-MRVPVSSYSA-N 0 0 156.181 0.919 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/nfs/dbraw/zinc/97/43/67/573974367.db2.gz NBPRGKROPQLMSL-UHFFFAOYSA-N 0 0 165.200 0.226 10 0 ACAERN CC(C)(C)OC(=O)N[C@@H]1CC[NH2+]1 104395078 573974372 /nfs/dbraw/zinc/97/43/72/573974372.db2.gz AHOGNWMJZLUEQS-ZCFIWIBFSA-N 0 0 172.228 0.831 10 0 ACAERN CCCOC[C@H](O)c1cn[nH]n1 87599698 573974387 /nfs/dbraw/zinc/97/43/87/573974387.db2.gz ZQHDCDBQRHWAOV-ZETCQYMHSA-N 0 0 171.200 0.265 10 0 ACAERN C[C@H](O)F 81914718 573974391 /nfs/dbraw/zinc/97/43/91/573974391.db2.gz OGBOTYGRYZDLMG-REOHCLBHSA-N 0 0 64.059 0.294 10 0 ACAERN CCCCN1C(=O)CN[C@H](C)C1=O 85088202 573974422 /nfs/dbraw/zinc/97/44/22/573974422.db2.gz UKGQUPGWVMHKOF-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN CC[S@](=O)CCC(C)=O 81915601 573974632 /nfs/dbraw/zinc/97/46/32/573974632.db2.gz HSXDYYUVIYOMJP-SECBINFHSA-N 0 0 148.227 0.734 10 0 ACAERN CCC1(CC)O[C@@](C)(C(C)=O)NC1=O 238229512 573974454 /nfs/dbraw/zinc/97/44/54/573974454.db2.gz KFHOGMJTNNZWIN-VIFPVBQESA-N 0 0 199.250 0.997 10 0 ACAERN CC[C@H]1C[C@]1(O)c1cn[nH]n1 87601986 573974494 /nfs/dbraw/zinc/97/44/94/573974494.db2.gz YTOOVFPWVUTZTK-CAHLUQPWSA-N 0 0 153.185 0.422 10 0 ACAERN CCC[C@@H](C)CN1C(=O)CNCC1=O 85086779 573974543 /nfs/dbraw/zinc/97/45/43/573974543.db2.gz FNZCVKOFVCRVTC-MRVPVSSYSA-N 0 0 198.266 0.381 10 0 ACAERN Cc1nccn1[C@@H](C(=O)[O-])[C@@H](C)O 104398629 573974555 /nfs/dbraw/zinc/97/45/55/573974555.db2.gz XMTYMHHNRCIJCD-IYSWYEEDSA-N 0 0 184.195 0.198 10 0 ACAERN CN[C@H](c1cn[nH]n1)c1ccco1 87600808 573974557 /nfs/dbraw/zinc/97/45/57/573974557.db2.gz RUQOIDUAMVLYEI-MRVPVSSYSA-N 0 0 178.195 0.707 10 0 ACAERN CC[C@@H]([NH+](C)C)C1(C(=O)[O-])COC1 259588449 573974561 /nfs/dbraw/zinc/97/45/61/573974561.db2.gz QDHZJFBNBYTFHB-SSDOTTSWSA-N 0 0 187.239 0.428 10 0 ACAERN CC[C@@H](C)CN1C(=O)CN[C@H](C)C1=O 85088366 573974563 /nfs/dbraw/zinc/97/45/63/573974563.db2.gz RLIGFWVJXPYJKV-HTQZYQBOSA-N 0 0 198.266 0.379 10 0 ACAERN Cc1ccc(Cc2c(N)[nH][nH]c2=O)o1 104393873 573974567 /nfs/dbraw/zinc/97/45/67/573974567.db2.gz QKHUUPQFCKHVRM-UHFFFAOYSA-N 0 0 193.206 0.777 10 0 ACAERN Cc1nc(-c2cn[nH]n2)nc(N)c1F 87601408 573974693 /nfs/dbraw/zinc/97/46/93/573974693.db2.gz NSGHOGPSMFTZKW-UHFFFAOYSA-N 0 0 194.173 0.291 10 0 ACAERN C[C@@H]1CNC2(COC2)S1 87602725 573977386 /nfs/dbraw/zinc/97/73/86/573977386.db2.gz FRNRWXPQIDKMLY-RXMQYKEDSA-N 0 0 145.227 0.438 10 0 ACAERN CCn1ccnc1[C@@H](N)c1cn[nH]n1 87600217 573975437 /nfs/dbraw/zinc/97/54/37/573975437.db2.gz RWSCZPDKBSJDJX-ZETCQYMHSA-N 0 0 192.226 0.069 10 0 ACAERN OCCC[C@@H]1CCC[C@H]1O 81915204 573975453 /nfs/dbraw/zinc/97/54/53/573975453.db2.gz NBJWIKQKGGZQHB-JGVFFNPUSA-N 0 0 144.214 0.920 10 0 ACAERN CCN1CCC[C@@H](C(C)=O)C1=O 238229598 573975460 /nfs/dbraw/zinc/97/54/60/573975460.db2.gz YIDDIJKNQJXTNN-QMMMGPOBSA-N 0 0 169.224 0.834 10 0 ACAERN c1cc2nc(-c3cn[nH]n3)nc-2c[nH]1 87601748 573975481 /nfs/dbraw/zinc/97/54/81/573975481.db2.gz QNXVPTOYYDQADQ-UHFFFAOYSA-N 0 0 186.178 0.743 10 0 ACAERN CC1(C)CN2C(=O)NC(C)(C)[C@H]2O1 238228959 573975492 /nfs/dbraw/zinc/97/54/92/573975492.db2.gz MJHAJSWLSWDBRE-ZCFIWIBFSA-N 0 0 184.239 0.925 10 0 ACAERN CC1(C)OCCC[C@H]1O 81915141 573975511 /nfs/dbraw/zinc/97/55/11/573975511.db2.gz WZUGBFHTMLDOQF-ZCFIWIBFSA-N 0 0 130.187 0.936 10 0 ACAERN N#Cn1cnc2ncncc21 198631984 573975514 /nfs/dbraw/zinc/97/55/14/573975514.db2.gz UVIOHJUJGXOAQU-UHFFFAOYSA-N 0 0 145.125 0.155 10 0 ACAERN CCCCN1CC[C@H](O)C1=O 238221852 573977437 /nfs/dbraw/zinc/97/74/37/573977437.db2.gz VWRKJAKXOYRUMM-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN C[C@H](C[NH2+][C@@H]1CCN(C)C1)C(=O)[O-] 42546806 573977522 /nfs/dbraw/zinc/97/75/22/573977522.db2.gz JJGUHNGCTZHWGN-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN CC1([NH2+]CCC(=O)[O-])CCC1 123285321 573977295 /nfs/dbraw/zinc/97/72/95/573977295.db2.gz YTQWHDOYFKSMSW-UHFFFAOYSA-N 0 0 157.213 0.993 10 0 ACAERN CC1(C)CCO[C@@H](O)[C@H]1O 238220551 573977614 /nfs/dbraw/zinc/97/76/14/573977614.db2.gz AKBYLJFXTNUONT-PHDIDXHHSA-N 0 0 146.186 0.112 10 0 ACAERN N[C@H](c1ccccn1)c1ncc[nH]1 104400017 573977589 /nfs/dbraw/zinc/97/75/89/573977589.db2.gz QLJLYHBYHNJBCU-MRVPVSSYSA-N 0 0 174.207 0.853 10 0 ACAERN O=C(c1c[nH]cn1)c1c[nH]cn1 104401623 573977598 /nfs/dbraw/zinc/97/75/98/573977598.db2.gz HZTZZNIDRIPLHB-UHFFFAOYSA-N 0 0 162.152 0.364 10 0 ACAERN CCC[C@@H](F)[C@@H](O)CO 238221824 573977624 /nfs/dbraw/zinc/97/76/24/573977624.db2.gz XLBRFPJBQFDNCU-RITPCOANSA-N 0 0 136.166 0.478 10 0 ACAERN CN1CC[C@@H]([NH2+]CCCC(=O)[O-])C1 42546740 573977631 /nfs/dbraw/zinc/97/76/31/573977631.db2.gz CICOVYBIEGRXLJ-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN CN(C)/C=C1/C(=O)Nc2cnccc21 81953312 573977717 /nfs/dbraw/zinc/97/77/17/573977717.db2.gz FLJXREXYJPBNSB-SOFGYWHQSA-N 0 0 189.218 0.936 10 0 ACAERN C[C@@H]1CSC2(COC2)N1 87603240 573977732 /nfs/dbraw/zinc/97/77/32/573977732.db2.gz WEMWDCQQDFBYGA-RXMQYKEDSA-N 0 0 145.227 0.438 10 0 ACAERN CCC(=O)O[C@H](C)NC(C)=O 238220562 573977765 /nfs/dbraw/zinc/97/77/65/573977765.db2.gz UNVRBOKOWQLMFH-ZCFIWIBFSA-N 0 0 159.185 0.422 10 0 ACAERN C[S@](=O)CC(=O)C1CC1 81918936 573977785 /nfs/dbraw/zinc/97/77/85/573977785.db2.gz IKWIQRMSKZTITH-SECBINFHSA-N 0 0 146.211 0.344 10 0 ACAERN O=C([O-])/C=C1/CC[N@@H+]2CCC[C@H]12 123281806 573978909 /nfs/dbraw/zinc/97/89/09/573978909.db2.gz XNIJCBLJKKQALF-NFXKFNAJSA-N 0 0 167.208 0.866 10 0 ACAERN C[C@@]1(C(=O)C[NH3+])CCCOC1 259257072 573981029 /nfs/dbraw/zinc/98/10/29/573981029.db2.gz LIELSBRZYNQHGQ-MRVPVSSYSA-N 0 0 157.213 0.331 10 0 ACAERN CCC[NH2+][C@@](C)(COCC)C(=O)[O-] 45507318 573979364 /nfs/dbraw/zinc/97/93/64/573979364.db2.gz FYRWCURJSXHILJ-VIFPVBQESA-N 0 0 189.255 0.866 10 0 ACAERN Cn1cnc(CCc2cn(C)cn2)c1 104401629 573978750 /nfs/dbraw/zinc/97/87/50/573978750.db2.gz DCNDZZBBNNWIJT-UHFFFAOYSA-N 0 0 190.250 0.939 10 0 ACAERN CC(C)COCC[C@@](C)([NH3+])C(N)=O 45479672 573978774 /nfs/dbraw/zinc/97/87/74/573978774.db2.gz ORHNQKRZMYXQKF-SECBINFHSA-N 0 0 188.271 0.252 10 0 ACAERN CC[S@](=O)C1=C(O)CCC1 81915746 573978780 /nfs/dbraw/zinc/97/87/80/573978780.db2.gz ZYWFSTSXVSRHKP-GMSGAONNSA-N 0 0 160.238 0.877 10 0 ACAERN CC[S@](=O)CC(=O)C1CC1 81915726 573978786 /nfs/dbraw/zinc/97/87/86/573978786.db2.gz NCHBQGVHKRQDGV-SNVBAGLBSA-N 0 0 160.238 0.734 10 0 ACAERN N[C@@H](c1ccccn1)c1ncc[nH]1 104400015 573978793 /nfs/dbraw/zinc/97/87/93/573978793.db2.gz QLJLYHBYHNJBCU-QMMMGPOBSA-N 0 0 174.207 0.853 10 0 ACAERN CC(C)OCCC[C@](C)([NH3+])C(=O)[O-] 45501961 573978859 /nfs/dbraw/zinc/97/88/59/573978859.db2.gz ZIMQHBQOWGUZKO-VIFPVBQESA-N 0 0 189.255 0.994 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1C[C@@H]2C=C[C@H]1C2 104403307 573978878 /nfs/dbraw/zinc/97/88/78/573978878.db2.gz IHDSFYHRZSBSGS-VGRMVHKJSA-N 0 0 167.208 0.611 10 0 ACAERN O=C1CCN(Cc2c[nH]cn2)CC1 104401683 573978881 /nfs/dbraw/zinc/97/88/81/573978881.db2.gz JLSLQFMZBOZIQV-UHFFFAOYSA-N 0 0 179.223 0.575 10 0 ACAERN CC(C)[C@H](O)c1nnnn1C(C)C 238221186 573978885 /nfs/dbraw/zinc/97/88/85/573978885.db2.gz QHTFKFVYKRTHCP-ZETCQYMHSA-N 0 0 184.243 0.943 10 0 ACAERN CC(C)[NH2+][C@H](COC(C)C)C(N)=O 45502415 573978890 /nfs/dbraw/zinc/97/88/90/573978890.db2.gz HLBSXZUIIXLJGV-MRVPVSSYSA-N 0 0 188.271 0.263 10 0 ACAERN CC1(C)CCO[C@H](O)[C@@H]1O 238220659 573978897 /nfs/dbraw/zinc/97/88/97/573978897.db2.gz AKBYLJFXTNUONT-WDSKDSINSA-N 0 0 146.186 0.112 10 0 ACAERN CC(C)[NH2+][C@H](COC(C)C)C(=O)[O-] 45502383 573978906 /nfs/dbraw/zinc/97/89/06/573978906.db2.gz NNYQDIKGPRXBFX-MRVPVSSYSA-N 0 0 189.255 0.863 10 0 ACAERN CCC1(CC)C(=O)N=C(N)N(C)C1=O 238223078 573979395 /nfs/dbraw/zinc/97/93/95/573979395.db2.gz ATQAJYXPJXHVHZ-UHFFFAOYSA-N 0 0 197.238 0.106 10 0 ACAERN Cc1cccc(OC[C@@H]([NH3+])C(=O)[O-])c1 45516384 573978928 /nfs/dbraw/zinc/97/89/28/573978928.db2.gz WYGFNZRCMZKYRI-SECBINFHSA-N 0 0 195.218 0.786 10 0 ACAERN CC(C)[C@H]([C@H](C)[NH3+])S(=O)(=O)[O-] 238223739 573979471 /nfs/dbraw/zinc/97/94/71/573979471.db2.gz LRPXMGWWIIZWQH-NTSWFWBYSA-N 0 0 181.257 0.246 10 0 ACAERN CCC[S@](=O)CC(C)=O 81916088 573978985 /nfs/dbraw/zinc/97/89/85/573978985.db2.gz XSORINHUWDDRHK-SECBINFHSA-N 0 0 148.227 0.734 10 0 ACAERN Cc1ccc(OC[C@H]([NH3+])C(N)=O)cc1 45476707 573979014 /nfs/dbraw/zinc/97/90/14/573979014.db2.gz XDQYFYZYQHMCJV-VIFPVBQESA-N 0 0 194.234 0.186 10 0 ACAERN CC(C)OC[C@H]([NH2+]C1CC1)C(=O)[O-] 45502384 573979029 /nfs/dbraw/zinc/97/90/29/573979029.db2.gz RYOBJKLNZFOYNK-QMMMGPOBSA-N 0 0 187.239 0.617 10 0 ACAERN CC(C)[NH2+][C@@H](COC(C)C)C(=O)[O-] 45502382 573979035 /nfs/dbraw/zinc/97/90/35/573979035.db2.gz NNYQDIKGPRXBFX-QMMMGPOBSA-N 0 0 189.255 0.863 10 0 ACAERN COC(=O)[C@@H]1N[C@H](C)CS1 87603178 573979472 /nfs/dbraw/zinc/97/94/72/573979472.db2.gz GKWKHZXCCRRQDS-RFZPGFLSSA-N 0 0 161.226 0.210 10 0 ACAERN CC(=O)C[S@](=O)C(C)C 81918655 573979085 /nfs/dbraw/zinc/97/90/85/573979085.db2.gz BUNKQNOVVXBIJW-SECBINFHSA-N 0 0 148.227 0.733 10 0 ACAERN Cn1cnc(Cc2cn(C)cn2)c1 104401625 573979097 /nfs/dbraw/zinc/97/90/97/573979097.db2.gz ZPHFXBYQGXSLDH-UHFFFAOYSA-N 0 0 176.223 0.744 10 0 ACAERN C[C@@]([NH3+])(COC1CCCC1)C(=O)[O-] 45505584 573979119 /nfs/dbraw/zinc/97/91/19/573979119.db2.gz ITWJYAXWIGBNMJ-SECBINFHSA-N 0 0 187.239 0.748 10 0 ACAERN CC(C)OCC[C@](C)([NH3+])C(=O)[O-] 45502336 573979125 /nfs/dbraw/zinc/97/91/25/573979125.db2.gz XWNBKXJQHNRQBM-QMMMGPOBSA-N 0 0 175.228 0.604 10 0 ACAERN CN1CC[C@H]([NH2+]CCCC(=O)[O-])C1 42546737 573979130 /nfs/dbraw/zinc/97/91/30/573979130.db2.gz CICOVYBIEGRXLJ-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN C[C@@H](N)S(=O)(=O)C1CCCC1 259256096 573979458 /nfs/dbraw/zinc/97/94/58/573979458.db2.gz PHVQQMCXCYHTRS-LURJTMIESA-N 0 0 177.269 0.649 10 0 ACAERN CN1CC[NH2+][C@H](CC(F)(F)F)C1 107459983 573979170 /nfs/dbraw/zinc/97/91/70/573979170.db2.gz IROUVFWSBSPZQQ-ZCFIWIBFSA-N 0 0 182.189 0.842 10 0 ACAERN Cc1c2cc(C[NH3+])c(N)cc2nn1C 259257055 573979196 /nfs/dbraw/zinc/97/91/96/573979196.db2.gz ATRWXUGPLOUIAQ-UHFFFAOYSA-N 0 0 190.250 0.923 10 0 ACAERN CC(C)OCC[C@](C)([NH3+])C(N)=O 45502123 573979206 /nfs/dbraw/zinc/97/92/06/573979206.db2.gz MCRWIXBDDNRRGJ-QMMMGPOBSA-N 0 0 174.244 0.004 10 0 ACAERN C[C@]([NH3+])(CCOCC1CC1)C(=O)[O-] 45504789 573979215 /nfs/dbraw/zinc/97/92/15/573979215.db2.gz JNTRHPKMIZTDIM-VIFPVBQESA-N 0 0 187.239 0.605 10 0 ACAERN CC(C)CCOC[C@](C)([NH3+])C(N)=O 45478279 573979245 /nfs/dbraw/zinc/97/92/45/573979245.db2.gz ZMKFARRUVCLWLT-VIFPVBQESA-N 0 0 188.271 0.252 10 0 ACAERN C[C@H](O)c1cnc(CCO)o1 258193523 573979349 /nfs/dbraw/zinc/97/93/49/573979349.db2.gz SRDOQSVNSSQDRU-YFKPBYRVSA-N 0 0 157.169 0.263 10 0 ACAERN CCC(=O)[C@@H](C)COC=O 238223130 573979312 /nfs/dbraw/zinc/97/93/12/573979312.db2.gz DYEIPJNKUUFLHX-LURJTMIESA-N 0 0 144.170 0.775 10 0 ACAERN CC(=O)C[S@](=O)C1CCOCC1 81919492 573979318 /nfs/dbraw/zinc/97/93/18/573979318.db2.gz ZIHBRSFCFWZOLO-GFCCVEGCSA-N 0 0 190.264 0.503 10 0 ACAERN CC(C)(C)[C@H](O)C(O)O 642811044 573979332 /nfs/dbraw/zinc/97/93/32/573979332.db2.gz TZJRTTPXXPWQNM-SCSAIBSYSA-N 0 0 133.167 0.628 10 0 ACAERN C[C@H]1CSC2(COC2)N1 87603241 573979337 /nfs/dbraw/zinc/97/93/37/573979337.db2.gz WEMWDCQQDFBYGA-YFKPBYRVSA-N 0 0 145.227 0.438 10 0 ACAERN CC(C)COC[C@](C)([NH3+])C(=O)[O-] 45501738 573979406 /nfs/dbraw/zinc/97/94/06/573979406.db2.gz YVFDIULSZUBARW-QMMMGPOBSA-N 0 0 175.228 0.461 10 0 ACAERN CCC[C@@](C)(C(C)=O)C(N)=O 238222704 573979409 /nfs/dbraw/zinc/97/94/09/573979409.db2.gz BBBIMBPQRIZGMZ-QMMMGPOBSA-N 0 0 157.213 0.867 10 0 ACAERN CCC(=O)[C@@H](C)C(=O)NC(C)=O 238222669 573979462 /nfs/dbraw/zinc/97/94/62/573979462.db2.gz YANCLBSMAZEQGM-RXMQYKEDSA-N 0 0 171.196 0.264 10 0 ACAERN CC[C@@](C)(C[NH3+])CC(=O)[O-] 85113582 573979447 /nfs/dbraw/zinc/97/94/47/573979447.db2.gz PBVVRSGDMSETRV-SSDOTTSWSA-N 0 0 145.202 0.836 10 0 ACAERN C/C=C(/CO)CCO 81972478 573981023 /nfs/dbraw/zinc/98/10/23/573981023.db2.gz VLKIVTHVIKHPPU-QHHAFSJGSA-N 0 0 116.160 0.307 10 0 ACAERN CC(C)C[C@H](C)OC[C@@H]([NH3+])C(N)=O 45503937 573981039 /nfs/dbraw/zinc/98/10/39/573981039.db2.gz UIDOJOSPYRFJBC-JGVFFNPUSA-N 0 0 188.271 0.250 10 0 ACAERN Cc1c(-c2cnc(N)cn2)cnn1C 85112241 573980396 /nfs/dbraw/zinc/98/03/96/573980396.db2.gz HFCUWUMWPBCLFB-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COC(=O)[C@@H]1N[C@@H](C)CS1 87603179 573980435 /nfs/dbraw/zinc/98/04/35/573980435.db2.gz GKWKHZXCCRRQDS-CRCLSJGQSA-N 0 0 161.226 0.210 10 0 ACAERN CCC(C)(C)OC[C@H]([NH2+]C)C(N)=O 45475265 573980484 /nfs/dbraw/zinc/98/04/84/573980484.db2.gz UPXZYQBEIWBJDV-ZETCQYMHSA-N 0 0 188.271 0.265 10 0 ACAERN O=C1C[C@H](O)[C@@H](c2cccnc2)N1 104403245 573980507 /nfs/dbraw/zinc/98/05/07/573980507.db2.gz YGZKMKYMEZJTLT-IONNQARKSA-N 0 0 178.191 0.004 10 0 ACAERN CNC(=O)[C@H](C)N[C@H](C)c1cc[nH]n1 42562139 573980574 /nfs/dbraw/zinc/98/05/74/573980574.db2.gz NAPNYBDWUQIKLE-RQJHMYQMSA-N 0 0 196.254 0.195 10 0 ACAERN OCc1cnoc1[C@H]1CCC[NH2+]1 259255965 573980584 /nfs/dbraw/zinc/98/05/84/573980584.db2.gz NZWNSLVLUWCPMF-SSDOTTSWSA-N 0 0 168.196 0.591 10 0 ACAERN CCCCCCOC[C@H]([NH3+])C(N)=O 45470420 573980594 /nfs/dbraw/zinc/98/05/94/573980594.db2.gz ILVORDOYBSLEDJ-QMMMGPOBSA-N 0 0 188.271 0.396 10 0 ACAERN CCC1(CC)C(N)=NC(=S)N=C1N 238223718 573980600 /nfs/dbraw/zinc/98/06/00/573980600.db2.gz PXCYOGJXQKWQPG-UHFFFAOYSA-N 0 0 198.295 0.806 10 0 ACAERN CC(C)OC[C@H]([NH2+]C1CC1)C(N)=O 45502235 573980602 /nfs/dbraw/zinc/98/06/02/573980602.db2.gz LMSOKUFCSKGYFY-QMMMGPOBSA-N 0 0 186.255 0.017 10 0 ACAERN CCC(C)(C)OC[C@@H]([NH3+])C(N)=O 45475260 573980633 /nfs/dbraw/zinc/98/06/33/573980633.db2.gz POMRMHXBMBVBKY-ZCFIWIBFSA-N 0 0 174.244 0.004 10 0 ACAERN CCC1(CC)C(=O)NC(=O)C1=O 238223195 573980671 /nfs/dbraw/zinc/98/06/71/573980671.db2.gz JNYOKLNICKLSFR-UHFFFAOYSA-N 0 0 169.180 0.018 10 0 ACAERN CCC(C)(C)OC[C@](C)([NH3+])C(N)=O 45475013 573980734 /nfs/dbraw/zinc/98/07/34/573980734.db2.gz GSMCSRVRDDRDSM-VIFPVBQESA-N 0 0 188.271 0.394 10 0 ACAERN C[C@]([NH3+])(COCC1CC1)C(=O)[O-] 45504791 573980740 /nfs/dbraw/zinc/98/07/40/573980740.db2.gz WKVGGMPPKCYNIN-QMMMGPOBSA-N 0 0 173.212 0.215 10 0 ACAERN O=C1NC(=O)[C@@H]2[C@H]3C=C[C@H]([C@@H]4C[C@@H]43)[C@@H]12 104401490 573980781 /nfs/dbraw/zinc/98/07/81/573980781.db2.gz RUQZYIRKVNGHEL-JZHWRPJLSA-N 0 0 189.214 0.327 10 0 ACAERN C[C@@]([NH3+])(COCC1CC1)C(=O)[O-] 45504790 573980803 /nfs/dbraw/zinc/98/08/03/573980803.db2.gz WKVGGMPPKCYNIN-MRVPVSSYSA-N 0 0 173.212 0.215 10 0 ACAERN CC(C)COCC[C@](C)([NH3+])C(N)=O 45479670 573980816 /nfs/dbraw/zinc/98/08/16/573980816.db2.gz ORHNQKRZMYXQKF-VIFPVBQESA-N 0 0 188.271 0.252 10 0 ACAERN CCCc1cn(C)c(=O)[nH]c1=O 238223094 573980993 /nfs/dbraw/zinc/98/09/93/573980993.db2.gz NLYBOXZUXQAMAE-UHFFFAOYSA-N 0 0 168.196 0.026 10 0 ACAERN C[C@@]([NH3+])(COC1CCCC1)C(N)=O 45505380 573980864 /nfs/dbraw/zinc/98/08/64/573980864.db2.gz OWSSTGDIAPZGFN-SECBINFHSA-N 0 0 186.255 0.148 10 0 ACAERN CC(C)OC[C@@H]([NH2+]C1CC1)C(=O)[O-] 45502385 573980871 /nfs/dbraw/zinc/98/08/71/573980871.db2.gz RYOBJKLNZFOYNK-MRVPVSSYSA-N 0 0 187.239 0.617 10 0 ACAERN COCN1CCC(F)(F)C1 259255924 573980917 /nfs/dbraw/zinc/98/09/17/573980917.db2.gz APFVAEANFJJQNF-UHFFFAOYSA-N 0 0 151.156 0.931 10 0 ACAERN CC(C)COCC[C@](C)([NH3+])C(=O)[O-] 45501732 573980928 /nfs/dbraw/zinc/98/09/28/573980928.db2.gz HYDFJODVHBAMBA-VIFPVBQESA-N 0 0 189.255 0.851 10 0 ACAERN CCC[NH2+][C@@H](COCC)C(=O)[O-] 45507603 573980943 /nfs/dbraw/zinc/98/09/43/573980943.db2.gz ILOLZQUESPQUAI-ZETCQYMHSA-N 0 0 175.228 0.476 10 0 ACAERN CCC1(CC)C(=O)NN=C1NC(C)=O 238223553 573980945 /nfs/dbraw/zinc/98/09/45/573980945.db2.gz FWWZVGLZSPOIFB-UHFFFAOYSA-N 0 0 197.238 0.372 10 0 ACAERN CC(C)CCOC[C@@](C)([NH3+])C(=O)[O-] 45478682 573980955 /nfs/dbraw/zinc/98/09/55/573980955.db2.gz BYOMSTBJFCWBEF-SECBINFHSA-N 0 0 189.255 0.851 10 0 ACAERN CCC1(CC)C(=O)NC(=O)C=C1OC 238223215 573980957 /nfs/dbraw/zinc/98/09/57/573980957.db2.gz JOUUEZTXULUMFO-UHFFFAOYSA-N 0 0 197.234 0.980 10 0 ACAERN CC(C)[NH2+][C@@H](COC(C)C)C(N)=O 45502414 573981057 /nfs/dbraw/zinc/98/10/57/573981057.db2.gz HLBSXZUIIXLJGV-QMMMGPOBSA-N 0 0 188.271 0.263 10 0 ACAERN CCC(=O)[C@@H](C)N(C)C(C)=O 238223286 573981095 /nfs/dbraw/zinc/98/10/95/573981095.db2.gz GYONSWYMJKCBIL-ZCFIWIBFSA-N 0 0 157.213 0.832 10 0 ACAERN CC[N@H+](CCO)Cc1cncnc1 127949674 573981118 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573983029 /nfs/dbraw/zinc/98/30/29/573983029.db2.gz SGGOHJWIIUDPAE-RNFRBKRXSA-N 0 0 132.203 0.776 10 0 ACAERN CC[C@H]1CS[C@H](C(=O)OC)N1 87605440 573983042 /nfs/dbraw/zinc/98/30/42/573983042.db2.gz PLYYSFHGPMKIJI-NTSWFWBYSA-N 0 0 175.253 0.601 10 0 ACAERN N[C@@H](c1ccno1)[C@H](O)C(F)(F)F 74242917 573983053 /nfs/dbraw/zinc/98/30/53/573983053.db2.gz WPMKAVFVAJHVDI-WHFBIAKZSA-N 0 0 196.128 0.598 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1[C@@H]1CC[NH2+]C1 259257254 573983071 /nfs/dbraw/zinc/98/30/71/573983071.db2.gz LJOICVAHBXLUCV-QYNIQEEDSA-N 0 0 155.197 0.317 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])C(F)(F)F 85116124 573985810 /nfs/dbraw/zinc/98/58/10/573985810.db2.gz BCBNYOBDVAXIHI-IUYQGCFVSA-N 0 0 185.145 0.987 10 0 ACAERN CCCCOC[C@](C)(N)C(=O)OC 45543650 573985777 /nfs/dbraw/zinc/98/57/77/573985777.db2.gz BVBGBVLGXASJQH-VIFPVBQESA-N 0 0 189.255 0.694 10 0 ACAERN C1CSc2nc3nonc3nc2N1 82053374 573985782 /nfs/dbraw/zinc/98/57/82/573985782.db2.gz HHIMLPJBOOXBTC-UHFFFAOYSA-N 0 0 195.207 0.530 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/nfs/dbraw/zinc/98/67/28/573986728.db2.gz LNWKARRYMMHBKI-ZETCQYMHSA-N 0 0 180.207 0.945 10 0 ACAERN CCNc1nnccc1C(N)=S 87614741 573986774 /nfs/dbraw/zinc/98/67/74/573986774.db2.gz GUCGBLRSXYCCGM-UHFFFAOYSA-N 0 0 182.252 0.543 10 0 ACAERN CCC[NH2+][C@@H](CSC)C(=O)[O-] 45595333 573986782 /nfs/dbraw/zinc/98/67/82/573986782.db2.gz TTYJXPNABWBDOB-LURJTMIESA-N 0 0 177.269 0.802 10 0 ACAERN Cc1nn(C)c(C)c1CCC(=O)C[NH3+] 74243892 573986808 /nfs/dbraw/zinc/98/68/08/573986808.db2.gz HAHSZJJBFUNLSI-UHFFFAOYSA-N 0 0 195.266 0.497 10 0 ACAERN O=C1C[C@H]([C@@H]2CCOC2)CN1 85134399 573986813 /nfs/dbraw/zinc/98/68/13/573986813.db2.gz IIVQZRUQRXVKBV-RQJHMYQMSA-N 0 0 155.197 0.159 10 0 ACAERN C[C@]1(c2ccncc2)CNC(=O)C1 85134228 573986831 /nfs/dbraw/zinc/98/68/31/573986831.db2.gz WTHGMIRDVPMNGK-SNVBAGLBSA-N 0 0 176.219 0.859 10 0 ACAERN C[C@H](CCCCO)N1C(=O)C=CC1=O 116459703 573986839 /nfs/dbraw/zinc/98/68/39/573986839.db2.gz IICWBZRXSOBSQT-MRVPVSSYSA-N 0 0 197.234 0.463 10 0 ACAERN COCC[C@@]1(C)CNC(=O)C1 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O=C1C[C@@H]2CCOC[C@@H]2O1 258465403 573996031 /nfs/dbraw/zinc/99/60/31/573996031.db2.gz HRZDANRJLRKOJI-WDSKDSINSA-N 0 0 142.154 0.338 10 0 ACAERN O=c1[nH]nc2ncc(Cl)cn12 104471659 573996032 /nfs/dbraw/zinc/99/60/32/573996032.db2.gz CSNOKJGSRGVATL-UHFFFAOYSA-N 0 0 170.559 0.483 10 0 ACAERN CCc1nccn1C(=O)COC 82256500 573996066 /nfs/dbraw/zinc/99/60/66/573996066.db2.gz VCSLLOKPNJPSHC-UHFFFAOYSA-N 0 0 168.196 0.732 10 0 ACAERN Cc1cc(=O)[nH]cc1C[C@H]([NH3+])C(=O)[O-] 104473256 573996071 /nfs/dbraw/zinc/99/60/71/573996071.db2.gz IHPARLJQRLZXQA-ZETCQYMHSA-N 0 0 196.206 0.050 10 0 ACAERN COC(=O)Cn1cnnc1Cl 104469635 573996073 /nfs/dbraw/zinc/99/60/73/573996073.db2.gz XKEWLUOPBGOTOF-UHFFFAOYSA-N 0 0 175.575 0.105 10 0 ACAERN CCOC(=O)[C@@H](O)c1ncc(C)o1 259591070 573996127 /nfs/dbraw/zinc/99/61/27/573996127.db2.gz BZHGAHMWIUYQSU-LURJTMIESA-N 0 0 185.179 0.580 10 0 ACAERN Cc1cc(N)n(C(=O)c2ccc[nH]2)n1 82257555 573996139 /nfs/dbraw/zinc/99/61/39/573996139.db2.gz WQSXJQIWRFVYJT-UHFFFAOYSA-N 0 0 190.206 0.790 10 0 ACAERN Cn1cccc1C(=O)n1cccn1 82267509 573996157 /nfs/dbraw/zinc/99/61/57/573996157.db2.gz OJXQXPGQGZIYMN-UHFFFAOYSA-N 0 0 175.191 0.910 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1ccncc1C(=O)[O-] 104473124 573996172 /nfs/dbraw/zinc/99/61/72/573996172.db2.gz RBDRCZADFOMQML-XRGYYRRGSA-N 0 0 196.206 0.160 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccncc1O 104474009 573996179 /nfs/dbraw/zinc/99/61/79/573996179.db2.gz IIRUBYNFXKTXSG-SECBINFHSA-N 0 0 196.206 0.436 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ncccc1C(=O)[O-] 104474126 573996199 /nfs/dbraw/zinc/99/61/99/573996199.db2.gz WGUQCJNXAPFPQR-IYSWYEEDSA-N 0 0 196.206 0.160 10 0 ACAERN C/C=C/C(=O)N1CCC1 82266780 573996235 /nfs/dbraw/zinc/99/62/35/573996235.db2.gz JUZQRAWZIKSTIX-DUXPYHPUSA-N 0 0 125.171 0.795 10 0 ACAERN CCC(=O)[C@H]1COC[C@@H]1C(C)=O 238234077 573996247 /nfs/dbraw/zinc/99/62/47/573996247.db2.gz DULJTNLMOXOMPH-SFYZADRCSA-N 0 0 170.208 0.817 10 0 ACAERN CC1(C)[C@H](C[NH3+])C[C@H]1C(=O)[O-] 238234748 573996254 /nfs/dbraw/zinc/99/62/54/573996254.db2.gz XVMWBKKXLGUGAG-WDSKDSINSA-N 0 0 157.213 0.692 10 0 ACAERN CCOC(=N)C[NH2+]C 104470313 573996269 /nfs/dbraw/zinc/99/62/69/573996269.db2.gz MKMWJNUBDNLBQZ-UHFFFAOYSA-N 0 0 116.164 0.220 10 0 ACAERN Fc1ccnc2nccn12 104468788 573996276 /nfs/dbraw/zinc/99/62/76/573996276.db2.gz XQTMMBDMMPRWGS-UHFFFAOYSA-N 0 0 137.117 0.868 10 0 ACAERN CCOC(=O)C(=O)n1ccnc1C 82258199 573996287 /nfs/dbraw/zinc/99/62/87/573996287.db2.gz JXJAPQGZYPHLLN-UHFFFAOYSA-N 0 0 182.179 0.395 10 0 ACAERN COC(=O)C[C@@H]1[C@@H](O)CCO[C@@H]1C 259591146 573996294 /nfs/dbraw/zinc/99/62/94/573996294.db2.gz LHJREUWQPIGZPV-CSMHCCOUSA-N 0 0 188.223 0.335 10 0 ACAERN COC(=O)[C@H](C)n1cnnc1Cl 104470275 573996297 /nfs/dbraw/zinc/99/62/97/573996297.db2.gz UQTRUFIGHUUQEC-BYPYZUCNSA-N 0 0 189.602 0.666 10 0 ACAERN COc1ccc([C@](C)([NH3+])C(=O)[O-])cn1 104473273 573996324 /nfs/dbraw/zinc/99/63/24/573996324.db2.gz AHJNXHIKSXYOQV-VIFPVBQESA-N 0 0 196.206 0.349 10 0 ACAERN CCC[C@@]1(C(N)=O)C[C@H](C)OC1=O 238234554 573996328 /nfs/dbraw/zinc/99/63/28/573996328.db2.gz QLMBDQMPCMTGHZ-RCOVLWMOSA-N 0 0 185.223 0.594 10 0 ACAERN CC1(C)CO[C@@](C)(CO)N1O 238235157 573996351 /nfs/dbraw/zinc/99/63/51/573996351.db2.gz UGDIALUUHGIRGT-ZETCQYMHSA-N 0 0 161.201 0.195 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccncc1N 104475533 573996369 /nfs/dbraw/zinc/99/63/69/573996369.db2.gz JIRVLOQTVYPFMQ-SECBINFHSA-N 0 0 195.222 0.312 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1cncc(C(=O)[O-])c1 104474030 573996375 /nfs/dbraw/zinc/99/63/75/573996375.db2.gz GOCDUHSVRJOXKK-YLWLKBPMSA-N 0 0 196.206 0.160 10 0 ACAERN Nc1ccc(O)cc1[C@@H]([NH3+])CC(=O)[O-] 104474938 573997481 /nfs/dbraw/zinc/99/74/81/573997481.db2.gz DXGZHJDWZMBNGL-QMMMGPOBSA-N 0 0 196.206 0.449 10 0 ACAERN COC(=O)Cn1c(C)nnc1Cl 104470284 573996390 /nfs/dbraw/zinc/99/63/90/573996390.db2.gz WDZQIEJNPNXSFG-UHFFFAOYSA-N 0 0 189.602 0.413 10 0 ACAERN NC(=O)c1[nH]nc2c(F)cccc12 82273339 573996398 /nfs/dbraw/zinc/99/63/98/573996398.db2.gz QQOMDPDJGYBYML-UHFFFAOYSA-N 0 0 179.154 0.801 10 0 ACAERN COC(=O)[C@@H](C)n1cnnc1Cl 104470280 573996400 /nfs/dbraw/zinc/99/64/00/573996400.db2.gz UQTRUFIGHUUQEC-SCSAIBSYSA-N 0 0 189.602 0.666 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ncccc1C(=O)[O-] 104474116 573996401 /nfs/dbraw/zinc/99/64/01/573996401.db2.gz WGUQCJNXAPFPQR-FSPLSTOPSA-N 0 0 196.206 0.160 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccnc(N)c1 104473644 573996405 /nfs/dbraw/zinc/99/64/05/573996405.db2.gz VYFQOHXONAAIMX-SECBINFHSA-N 0 0 195.222 0.312 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccc(N)cn1 104472840 573996455 /nfs/dbraw/zinc/99/64/55/573996455.db2.gz ITAOYYJYFKTYQV-SECBINFHSA-N 0 0 195.222 0.312 10 0 ACAERN CC(C)(CO)n1ccnc1C[NH3+] 104471564 573996460 /nfs/dbraw/zinc/99/64/60/573996460.db2.gz UWQBAQCCXOXARG-UHFFFAOYSA-N 0 0 169.228 0.069 10 0 ACAERN COc1cccc([C@@](C)([NH3+])C(=O)[O-])n1 104474147 573996504 /nfs/dbraw/zinc/99/65/04/573996504.db2.gz PXTCOVUTNKYBGK-SECBINFHSA-N 0 0 196.206 0.349 10 0 ACAERN Cc1cnc2n[nH]c(=O)n2c1 104471643 573996527 /nfs/dbraw/zinc/99/65/27/573996527.db2.gz BADOMQNTLPOVRI-UHFFFAOYSA-N 0 0 150.141 0.138 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccc(O)cn1 104475003 573996532 /nfs/dbraw/zinc/99/65/32/573996532.db2.gz HYJPKFJCBYCCBK-VIFPVBQESA-N 0 0 196.206 0.436 10 0 ACAERN CCCOC(=S)NC(C)=O 238235091 573996551 /nfs/dbraw/zinc/99/65/51/573996551.db2.gz DTSNFEUQHBVBST-UHFFFAOYSA-N 0 0 161.226 0.834 10 0 ACAERN C[C@@H](CC(=O)[O-])SCCC[NH3+] 85157214 573996555 /nfs/dbraw/zinc/99/65/55/573996555.db2.gz QAPUGBBIABRRQV-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1ncccc1C(=O)[O-] 104474121 573996561 /nfs/dbraw/zinc/99/65/61/573996561.db2.gz WGUQCJNXAPFPQR-VDTYLAMSSA-N 0 0 196.206 0.160 10 0 ACAERN Cc1[nH]c(=O)ccc1C[C@@H]([NH3+])C(=O)[O-] 104474024 573996571 /nfs/dbraw/zinc/99/65/71/573996571.db2.gz CMDYBSHHTRYQFQ-SSDOTTSWSA-N 0 0 196.206 0.050 10 0 ACAERN CN(C)c1nnc(Cl)n1C 104469606 573996578 /nfs/dbraw/zinc/99/65/78/573996578.db2.gz GMCKJTBGTFSMBE-UHFFFAOYSA-N 0 0 160.608 0.535 10 0 ACAERN CCCc1nsc(N)c1C(N)=O 238234536 573996579 /nfs/dbraw/zinc/99/65/79/573996579.db2.gz HNSSGPNTIDWOMF-UHFFFAOYSA-N 0 0 185.252 0.777 10 0 ACAERN CNC(=O)c1cc(N)cc(OC)c1 82265186 573996606 /nfs/dbraw/zinc/99/66/06/573996606.db2.gz KOQALAOBEFSOPH-UHFFFAOYSA-N 0 0 180.207 0.637 10 0 ACAERN C/C=C/C(=O)N[C@H]1CCC(=O)N(C)C1 82275394 573996624 /nfs/dbraw/zinc/99/66/24/573996624.db2.gz CEPOUKLLNMWLEA-RTMURIBGSA-N 0 0 196.250 0.300 10 0 ACAERN C[NH2+]CC1(c2n[n-]c(=S)o2)CCC1 259265212 573996625 /nfs/dbraw/zinc/99/66/25/573996625.db2.gz RQLCIPFGZSYDHY-UHFFFAOYSA-N 0 0 199.279 0.999 10 0 ACAERN O=CNCCCNC(=O)C1CCCC1 82257834 573996633 /nfs/dbraw/zinc/99/66/33/573996633.db2.gz IMBMJMCUTOMEHP-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cc(N)ccn1 104472846 573996639 /nfs/dbraw/zinc/99/66/39/573996639.db2.gz ZUFULUJJHRFEMA-SECBINFHSA-N 0 0 195.222 0.312 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccc(C(=O)[O-])nc1 104475023 573996658 /nfs/dbraw/zinc/99/66/58/573996658.db2.gz CFNFMZHBLSLFPZ-SVGQVSJJSA-N 0 0 196.206 0.160 10 0 ACAERN CC1(C)C=C(C(N)=O)C(C)(C)N1N=O 238234791 573996672 /nfs/dbraw/zinc/99/66/72/573996672.db2.gz ODFOYUQBTBSYST-UHFFFAOYSA-N 0 0 197.238 0.952 10 0 ACAERN CO[C@H](C)CC(=O)Cc1ccn(C)n1 127914576 573996701 /nfs/dbraw/zinc/99/67/01/573996701.db2.gz ZBVRGYKNIBYNMN-MRVPVSSYSA-N 0 0 196.250 0.957 10 0 ACAERN COc1ccc([C@@H](N)C(C)=O)cc1O 104473603 573996711 /nfs/dbraw/zinc/99/67/11/573996711.db2.gz ZNLKCKUIIDDTRV-JTQLQIEISA-N 0 0 195.218 0.990 10 0 ACAERN Nc1cc(NC2CCCC2)nc(N)n1 82263752 573996724 /nfs/dbraw/zinc/99/67/24/573996724.db2.gz LWOBHSHHNVMKOH-UHFFFAOYSA-N 0 0 193.254 0.996 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])CC12CC2 258465408 573996734 /nfs/dbraw/zinc/99/67/34/573996734.db2.gz HSAMGDIUMKFLFC-SSDOTTSWSA-N 0 0 169.224 0.945 10 0 ACAERN Cc1ccnc2n[nH]c(=O)n12 104472295 573997136 /nfs/dbraw/zinc/99/71/36/573997136.db2.gz DPLGHMYJXVTNPO-UHFFFAOYSA-N 0 0 150.141 0.138 10 0 ACAERN COCCONCc1cn(C)nc1C 127943301 573996766 /nfs/dbraw/zinc/99/67/66/573996766.db2.gz KOUIUQKCKDPHEK-UHFFFAOYSA-N 0 0 199.254 0.396 10 0 ACAERN COc1ccc([C@@H]([NH3+])C(=O)[O-])c(C)n1 104473940 573996793 /nfs/dbraw/zinc/99/67/93/573996793.db2.gz JIHZINMTGAYPPA-MRVPVSSYSA-N 0 0 196.206 0.483 10 0 ACAERN Cc1cc(N)ncc1[C@H]([NH3+])CC(=O)[O-] 104472865 573996800 /nfs/dbraw/zinc/99/68/00/573996800.db2.gz GIRLLEBSDBIPDO-SSDOTTSWSA-N 0 0 195.222 0.447 10 0 ACAERN CCC[C@H]1OC(=O)N[C@@H]1CO 238234557 573996801 /nfs/dbraw/zinc/99/68/01/573996801.db2.gz FUZZZQRDELNCPF-PHDIDXHHSA-N 0 0 159.185 0.256 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ncccc1N 104473650 573996806 /nfs/dbraw/zinc/99/68/06/573996806.db2.gz WFFCHONXALYHBS-SECBINFHSA-N 0 0 195.222 0.312 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ccc(C(=O)[O-])cn1 104474080 573997142 /nfs/dbraw/zinc/99/71/42/573997142.db2.gz IWQQSTRRTMXMCU-YLWLKBPMSA-N 0 0 196.206 0.160 10 0 ACAERN Cc1nccn1C(=O)[C@@H]1CCC(=O)N1 82258960 573996828 /nfs/dbraw/zinc/99/68/28/573996828.db2.gz KKUCKKDHBTZWIQ-ZETCQYMHSA-N 0 0 193.206 0.110 10 0 ACAERN CCC[C@@]1(C(N)=O)OC(C)=N[C@H]1C 238234626 573996838 /nfs/dbraw/zinc/99/68/38/573996838.db2.gz UBRCABACNXEWIL-IMTBSYHQSA-N 0 0 184.239 0.848 10 0 ACAERN COCC[N@@H+]1CCC/C(=C/C(=O)[O-])C1 259262862 573996839 /nfs/dbraw/zinc/99/68/39/573996839.db2.gz RNOLWYCGDZHGCN-CLFYSBASSA-N 0 0 199.250 0.740 10 0 ACAERN Cc1nccn1C(=O)c1cnn(C)c1 82258648 573996848 /nfs/dbraw/zinc/99/68/48/573996848.db2.gz OVDNJKNQRHCPJW-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN COC(=O)C[C@@H]1[C@@H](O)CCO[C@H]1C 259591148 573996884 /nfs/dbraw/zinc/99/68/84/573996884.db2.gz LHJREUWQPIGZPV-FXQIFTODSA-N 0 0 188.223 0.335 10 0 ACAERN CC1(C)[C@H](CCO)C[C@H](O)[C@@]1(C)O 238234570 573996889 /nfs/dbraw/zinc/99/68/89/573996889.db2.gz DXLXEAHAYJINNU-KHQFGBGNSA-N 0 0 188.267 0.527 10 0 ACAERN COc1cccnc1[C@](C)([NH3+])C(=O)[O-] 104474164 573996897 /nfs/dbraw/zinc/99/68/97/573996897.db2.gz UYPQYEWPGGTQSO-VIFPVBQESA-N 0 0 196.206 0.349 10 0 ACAERN Cc1cc(=O)[nH]cc1[C@@](C)([NH3+])C(=O)[O-] 104473250 573996918 /nfs/dbraw/zinc/99/69/18/573996918.db2.gz MSLLMPCRTVSNJH-SECBINFHSA-N 0 0 196.206 0.354 10 0 ACAERN CC(=O)CC(=O)Nc1ccncn1 82256812 573996952 /nfs/dbraw/zinc/99/69/52/573996952.db2.gz IDPFHYGOTZJQTK-UHFFFAOYSA-N 0 0 179.179 0.394 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cncc(N)c1 104474683 573996966 /nfs/dbraw/zinc/99/69/66/573996966.db2.gz WTBIDCMXMOIGBN-SECBINFHSA-N 0 0 195.222 0.312 10 0 ACAERN CCCC[C@H](O)C[S@](C)=O 238234293 573996980 /nfs/dbraw/zinc/99/69/80/573996980.db2.gz IJHHCDVBXVEWII-XVKPBYJWSA-N 0 0 164.270 0.916 10 0 ACAERN COc1ccc([C@H]([NH3+])C(=O)[O-])c(C)n1 104473933 573996981 /nfs/dbraw/zinc/99/69/81/573996981.db2.gz JIHZINMTGAYPPA-QMMMGPOBSA-N 0 0 196.206 0.483 10 0 ACAERN CCCCNC(=S)C(N)=O 238235598 573996995 /nfs/dbraw/zinc/99/69/95/573996995.db2.gz FVVLEHRPOWHXKV-UHFFFAOYSA-N 0 0 160.242 0.189 10 0 ACAERN COC(=O)C[C@H]1[C@H](C)OCC[C@H]1O 259591143 573997027 /nfs/dbraw/zinc/99/70/27/573997027.db2.gz LHJREUWQPIGZPV-BIIVOSGPSA-N 0 0 188.223 0.335 10 0 ACAERN Cc1cc(=O)[nH]cc1[C@](C)([NH3+])C(=O)[O-] 104473244 573997034 /nfs/dbraw/zinc/99/70/34/573997034.db2.gz MSLLMPCRTVSNJH-VIFPVBQESA-N 0 0 196.206 0.354 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccc(C(=O)[O-])cn1 104474069 573997385 /nfs/dbraw/zinc/99/73/85/573997385.db2.gz IWQQSTRRTMXMCU-XNCJUZBTSA-N 0 0 196.206 0.160 10 0 ACAERN COC[C@H](O)CSCCCO 85163075 573997105 /nfs/dbraw/zinc/99/71/05/573997105.db2.gz PPLLCCARZYSDAY-ZETCQYMHSA-N 0 0 180.269 0.109 10 0 ACAERN CC=CC(=O)Nc1n[nH]cc1C(N)=O 82275385 573997106 /nfs/dbraw/zinc/99/71/06/573997106.db2.gz FANPSMMVNBXCJA-NSCUHMNNSA-N 0 0 194.194 0.023 10 0 ACAERN COc1nnc(Cl)n1C 104469593 573997128 /nfs/dbraw/zinc/99/71/28/573997128.db2.gz YLOYWNCTBMPZSN-UHFFFAOYSA-N 0 0 147.565 0.477 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1cccc(N)c1N 104475543 573997151 /nfs/dbraw/zinc/99/71/51/573997151.db2.gz LNPZKSXRHFANGE-SECBINFHSA-N 0 0 195.222 0.110 10 0 ACAERN COc1ccc([C@@](C)([NH3+])C(=O)[O-])cn1 104473267 573997179 /nfs/dbraw/zinc/99/71/79/573997179.db2.gz AHJNXHIKSXYOQV-SECBINFHSA-N 0 0 196.206 0.349 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1cc(C(=O)[O-])ccn1 104474984 573997202 /nfs/dbraw/zinc/99/72/02/573997202.db2.gz CUWZOFPHDZLLDC-SVGQVSJJSA-N 0 0 196.206 0.160 10 0 ACAERN Cn1ccnc1C(=O)N1CCCC1 82267708 573997225 /nfs/dbraw/zinc/99/72/25/573997225.db2.gz VBQHLZKMHPYWCC-UHFFFAOYSA-N 0 0 179.223 0.656 10 0 ACAERN O=C1CN2C=CN=CC2=N1 104469570 573997236 /nfs/dbraw/zinc/99/72/36/573997236.db2.gz MOEMZYNGCFWEBQ-UHFFFAOYSA-N 0 0 135.126 0.435 10 0 ACAERN CCOC(=O)C(=O)Nc1cc(C)[nH]n1 82258204 573997239 /nfs/dbraw/zinc/99/72/39/573997239.db2.gz UTGPOFWVDRQUTL-UHFFFAOYSA-N 0 0 197.194 0.220 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccc(O)cn1 104475000 573997243 /nfs/dbraw/zinc/99/72/43/573997243.db2.gz HYJPKFJCBYCCBK-SECBINFHSA-N 0 0 196.206 0.436 10 0 ACAERN Cc1nc(C(=O)NCCO)cs1 82264582 573997251 /nfs/dbraw/zinc/99/72/51/573997251.db2.gz 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Cc1cccn2nc([C@H](N)CO)nc12 259266283 573998318 /nfs/dbraw/zinc/99/83/18/573998318.db2.gz AXJLZVULHHLVSX-SSDOTTSWSA-N 0 0 192.222 0.030 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1cccc(CO)c1 104480146 573998319 /nfs/dbraw/zinc/99/83/19/573998319.db2.gz CCDYZZRBBDIDRW-SNVBAGLBSA-N 0 0 195.218 0.437 10 0 ACAERN COCSCCCO 85163090 573998345 /nfs/dbraw/zinc/99/83/45/573998345.db2.gz UJZYUOMDYXKJLK-UHFFFAOYSA-N 0 0 136.216 0.706 10 0 ACAERN Cc1nccn1C(=O)c1cn(C)nn1 82258763 573998356 /nfs/dbraw/zinc/99/83/56/573998356.db2.gz JVQSQBSWOLVZOI-UHFFFAOYSA-N 0 0 191.194 0.009 10 0 ACAERN CCN(CC)C1=CC(=O)NCCN1 238235851 573998385 /nfs/dbraw/zinc/99/83/85/573998385.db2.gz FXXJBYJECQNFQI-UHFFFAOYSA-N 0 0 183.255 0.247 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccnc(N)c1 104476413 573998449 /nfs/dbraw/zinc/99/84/49/573998449.db2.gz VYFQOHXONAAIMX-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN Cn1ccnc1C(=O)n1ccnc1 82267706 573998468 /nfs/dbraw/zinc/99/84/68/573998468.db2.gz OSNFXBTXMAPBCZ-UHFFFAOYSA-N 0 0 176.179 0.305 10 0 ACAERN C/C=C/C=C/C(=O)NCCCNC=O 82257694 573998473 /nfs/dbraw/zinc/99/84/73/573998473.db2.gz JCEZFUFSQBPSIP-WJPDYIDTSA-N 0 0 196.250 0.371 10 0 ACAERN CCC[C@H]1OC(=O)N[C@H]1CO 238235965 573998480 /nfs/dbraw/zinc/99/84/80/573998480.db2.gz FUZZZQRDELNCPF-NTSWFWBYSA-N 0 0 159.185 0.256 10 0 ACAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])c[nH]c1=O 104478063 573998507 /nfs/dbraw/zinc/99/85/07/573998507.db2.gz JAUDKTSVICAGCI-ZETCQYMHSA-N 0 0 196.206 0.050 10 0 ACAERN CC[C@H]([NH3+])c1cnc(N)c(C(=O)[O-])c1 104481768 573998514 /nfs/dbraw/zinc/99/85/14/573998514.db2.gz CKMUFZJVBPZVCH-ZETCQYMHSA-N 0 0 195.222 0.772 10 0 ACAERN COC(=O)C(=O)N[C@H](C)CSC 127923528 573998524 /nfs/dbraw/zinc/99/85/24/573998524.db2.gz KURJDUODQJHLLI-RXMQYKEDSA-N 0 0 191.252 0.027 10 0 ACAERN CC1(C)[C@@H](CO)C[C@H]1O 238236995 573998536 /nfs/dbraw/zinc/99/85/36/573998536.db2.gz YBEBTKHWHSAKCA-PHDIDXHHSA-N 0 0 130.187 0.386 10 0 ACAERN CC1(C)CSC[C@H](C(=O)[O-])[NH2+]1 238236070 573998544 /nfs/dbraw/zinc/99/85/44/573998544.db2.gz MRFDSJRDVPZVQI-RXMQYKEDSA-N 0 0 175.253 0.555 10 0 ACAERN C[C@@]([NH3+])(CO)c1ccccc1C(=O)[O-] 104478544 573998546 /nfs/dbraw/zinc/99/85/46/573998546.db2.gz YLMJQKWGPVDBQB-SNVBAGLBSA-N 0 0 195.218 0.551 10 0 ACAERN CCCOC1=NNC(=O)C1 238236066 573998565 /nfs/dbraw/zinc/99/85/65/573998565.db2.gz QDQDGJJBOACYJB-UHFFFAOYSA-N 0 0 142.158 0.246 10 0 ACAERN O=C(c1ccc[nH]1)n1cccn1 82257549 573998570 /nfs/dbraw/zinc/99/85/70/573998570.db2.gz BSJVRQLNKBDCEY-UHFFFAOYSA-N 0 0 161.164 0.900 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ncccc1O 104475769 573998603 /nfs/dbraw/zinc/99/86/03/573998603.db2.gz OUJYXQIQBLUAOK-VIFPVBQESA-N 0 0 196.206 0.436 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(C(=O)[O-])c(O)c1 104481151 573998610 /nfs/dbraw/zinc/99/86/10/573998610.db2.gz VUHZRRRFGRMNIS-ZETCQYMHSA-N 0 0 196.206 0.049 10 0 ACAERN CCC(=O)[C@]1(O)CCCO1 238236927 573998632 /nfs/dbraw/zinc/99/86/32/573998632.db2.gz SULHYUDVPBYKMS-ZETCQYMHSA-N 0 0 144.170 0.465 10 0 ACAERN C[C@]([NH3+])(CO)c1ccccc1C(=O)[O-] 104478546 573998642 /nfs/dbraw/zinc/99/86/42/573998642.db2.gz YLMJQKWGPVDBQB-JTQLQIEISA-N 0 0 195.218 0.551 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccc(N)nc1 104476408 573998653 /nfs/dbraw/zinc/99/86/53/573998653.db2.gz FHKSPTCNULZKHE-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN CCCc1ccn[nH]c1=O 104481631 573998665 /nfs/dbraw/zinc/99/86/65/573998665.db2.gz QRADWQRLPKZFFZ-UHFFFAOYSA-N 0 0 138.170 0.722 10 0 ACAERN COCC(=O)n1cccn1 82256497 573998669 /nfs/dbraw/zinc/99/86/69/573998669.db2.gz PUOHJHWRISSXIL-UHFFFAOYSA-N 0 0 140.142 0.170 10 0 ACAERN O=C([O-])c1ncc([C@@H]2CC[NH2+]2)cc1F 104483106 573998684 /nfs/dbraw/zinc/99/86/84/573998684.db2.gz PHDDDNBNGSOCTC-ZETCQYMHSA-N 0 0 196.181 0.953 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccc(=O)[nH]c1 104478069 573998689 /nfs/dbraw/zinc/99/86/89/573998689.db2.gz BVIMJSZOSKWXRG-SECBINFHSA-N 0 0 196.206 0.436 10 0 ACAERN COCC(=O)n1ccnc1C 82256498 573998708 /nfs/dbraw/zinc/99/87/08/573998708.db2.gz 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/nfs/dbraw/zinc/99/87/88/573998788.db2.gz MJEZEJOMHOULCJ-UHFFFAOYSA-N 0 0 175.191 0.910 10 0 ACAERN Cc1cccn2nc([C@@H](N)CO)nc12 259266288 573998799 /nfs/dbraw/zinc/99/87/99/573998799.db2.gz AXJLZVULHHLVSX-ZETCQYMHSA-N 0 0 192.222 0.030 10 0 ACAERN COC(=O)c1[nH]cc2c1CCOC2 259591309 573998804 /nfs/dbraw/zinc/99/88/04/573998804.db2.gz BZQNLVFCWFITIG-UHFFFAOYSA-N 0 0 181.191 0.874 10 0 ACAERN CC1=CC[C@@H](C(N)=O)C(C)(C)OC1=O 238236397 573998808 /nfs/dbraw/zinc/99/88/08/573998808.db2.gz HAHSXFJKZHTATA-ZETCQYMHSA-N 0 0 197.234 0.760 10 0 ACAERN Cn1cncc1[C@H]1NCCS1 85168643 573999966 /nfs/dbraw/zinc/99/99/66/573999966.db2.gz NWIJAYCUSUJSFE-ZETCQYMHSA-N 0 0 169.253 0.755 10 0 ACAERN O=C(N1CCCOCC1)n1ccnc1 82265217 573998847 /nfs/dbraw/zinc/99/88/47/573998847.db2.gz RHCFLFRMDJBATI-UHFFFAOYSA-N 0 0 195.222 0.574 10 0 ACAERN Cc1c(O)cccc1C[C@@H]([NH3+])C(=O)[O-] 104477737 573998872 /nfs/dbraw/zinc/99/88/72/573998872.db2.gz RSTFQENCSTWRGD-MRVPVSSYSA-N 0 0 195.218 0.655 10 0 ACAERN O=C(c1cn[nH]c1)n1ccnc1 82267155 573998875 /nfs/dbraw/zinc/99/88/75/573998875.db2.gz OIQZLMBGMRMDLK-UHFFFAOYSA-N 0 0 162.152 0.295 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cncc(N)c1 104477804 573998876 /nfs/dbraw/zinc/99/88/76/573998876.db2.gz WTBIDCMXMOIGBN-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN CCC1=C(C)N[C@@H](C(=O)OC)OC1=O 238236277 573998917 /nfs/dbraw/zinc/99/89/17/573998917.db2.gz ZWRGNOXOUYZUBO-SSDOTTSWSA-N 0 0 199.206 0.316 10 0 ACAERN Cc1cc(O)ccc1[C@](C)([NH3+])C(=O)[O-] 104477087 573998950 /nfs/dbraw/zinc/99/89/50/573998950.db2.gz LCPCDQYLZIGSAM-JTQLQIEISA-N 0 0 195.218 0.959 10 0 ACAERN C=C=C1C(=O)O[C@@H](O)C1(C)C 238237102 573998951 /nfs/dbraw/zinc/99/89/51/573998951.db2.gz ZQTHQYMEOCRBEU-SSDOTTSWSA-N 0 0 154.165 0.599 10 0 ACAERN S=c1[n-]nc(C[C@@H]2CC[NH2+]C2)o1 259265267 573998999 /nfs/dbraw/zinc/99/89/99/573998999.db2.gz RRLLPQTUNPFPDU-YFKPBYRVSA-N 0 0 185.252 0.510 10 0 ACAERN CC(C)CC(=O)NCCCNC=O 82256915 573999000 /nfs/dbraw/zinc/99/90/00/573999000.db2.gz 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Cc1cncc(C[C@H](C[NH3+])C(=O)[O-])c1 74246655 573999089 /nfs/dbraw/zinc/99/90/89/573999089.db2.gz HLYPFQVAFGOCNP-SECBINFHSA-N 0 0 194.234 0.592 10 0 ACAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])c[nH]c1=O 104476663 573999115 /nfs/dbraw/zinc/99/91/15/573999115.db2.gz JAUDKTSVICAGCI-SSDOTTSWSA-N 0 0 196.206 0.050 10 0 ACAERN O=CNCCCNC(=O)c1ccoc1 82266604 573999121 /nfs/dbraw/zinc/99/91/21/573999121.db2.gz ZPDXSLDAXKQKCR-UHFFFAOYSA-N 0 0 196.206 0.146 10 0 ACAERN O=C(c1ncc[nH]1)n1cccn1 82266707 573999126 /nfs/dbraw/zinc/99/91/26/573999126.db2.gz VLJRSVDKHICYKA-UHFFFAOYSA-N 0 0 162.152 0.295 10 0 ACAERN Cn1cncc1[C@@H](O)c1nccn1C 85171283 573999129 /nfs/dbraw/zinc/99/91/29/573999129.db2.gz CPGIQKJRCXEEKD-MRVPVSSYSA-N 0 0 192.222 0.235 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccc(=O)[nH]c1 104476671 573999134 /nfs/dbraw/zinc/99/91/34/573999134.db2.gz BVIMJSZOSKWXRG-VIFPVBQESA-N 0 0 196.206 0.436 10 0 ACAERN CN1Cc2cc(O)cc(N)c2[C@@H](O)C1 74246636 573999139 /nfs/dbraw/zinc/99/91/39/573999139.db2.gz WNMRPNXTSSLHSB-VIFPVBQESA-N 0 0 194.234 0.453 10 0 ACAERN C/C=C/C(=O)NC[C@@H]1CN(C)CCO1 82269005 573999148 /nfs/dbraw/zinc/99/91/48/573999148.db2.gz UWJZZADBBOGDRO-CDAZIORVSA-N 0 0 198.266 0.009 10 0 ACAERN O=C(COC1CC1)Nc1ncc[nH]1 716910097 573999150 /nfs/dbraw/zinc/99/91/50/573999150.db2.gz ZLVISWSSDVIUEJ-UHFFFAOYSA-N 0 0 181.195 0.527 10 0 ACAERN CCC[C@H]1OC[C@H](CCO)O1 238236947 573999154 /nfs/dbraw/zinc/99/91/54/573999154.db2.gz XBNLHDNUSSYXMM-YUMQZZPRSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccccc1CO 104480163 573999168 /nfs/dbraw/zinc/99/91/68/573999168.db2.gz MYQLMYCGGBYXPF-JTQLQIEISA-N 0 0 195.218 0.437 10 0 ACAERN COC(=O)c1nccc2nonc12 259591209 573999169 /nfs/dbraw/zinc/99/91/69/573999169.db2.gz LHSTXPGJHRVMMX-UHFFFAOYSA-N 0 0 179.135 0.404 10 0 ACAERN O=C(Nc1cc[nH]n1)N1CCOCC1 82265206 573999181 /nfs/dbraw/zinc/99/91/81/573999181.db2.gz ZGYDQRQTWYVACT-UHFFFAOYSA-N 0 0 196.210 0.274 10 0 ACAERN C[C@@]([NH3+])(CO)c1cccc(C(=O)[O-])c1 104476355 573999182 /nfs/dbraw/zinc/99/91/82/573999182.db2.gz QRJKBVBYKHNPJN-SNVBAGLBSA-N 0 0 195.218 0.551 10 0 ACAERN Cc1cc([C@](C)([NH3+])C(=O)[O-])c[nH]c1=O 104478056 573999193 /nfs/dbraw/zinc/99/91/93/573999193.db2.gz KWXOKTMEEAOUSR-VIFPVBQESA-N 0 0 196.206 0.354 10 0 ACAERN CCC(=O)[C@]1(O)CCC=C1CO 238236833 573999219 /nfs/dbraw/zinc/99/92/19/573999219.db2.gz CRQJVBSEYDNTDC-VIFPVBQESA-N 0 0 170.208 0.409 10 0 ACAERN C[C@H]1CC(N)=NN=C1c1cncn1C 85169398 573999250 /nfs/dbraw/zinc/99/92/50/573999250.db2.gz OGDHECKOJURQIJ-LURJTMIESA-N 0 0 191.238 0.521 10 0 ACAERN CCC[C@H]1OC[C@@H](CCO)O1 238236867 573999342 /nfs/dbraw/zinc/99/93/42/573999342.db2.gz XBNLHDNUSSYXMM-SFYZADRCSA-N 0 0 160.213 0.910 10 0 ACAERN CCC(=O)[C@]1(O)CCCC(=O)O1 238236848 573999347 /nfs/dbraw/zinc/99/93/47/573999347.db2.gz FWESLVHEFHAWTR-QMMMGPOBSA-N 0 0 172.180 0.381 10 0 ACAERN Cc1cc(-c2nc(N)no2)n(C)n1 85165874 573999351 /nfs/dbraw/zinc/99/93/51/573999351.db2.gz JJZHKWOKHPDGOL-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN CC1(C)C(=O)[C@@H](O)C1(C)C 238236461 573999360 /nfs/dbraw/zinc/99/93/60/573999360.db2.gz ZSYYXCVOIAVVGJ-RXMQYKEDSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cccnc1C(=O)[O-] 104478085 573999362 /nfs/dbraw/zinc/99/93/62/573999362.db2.gz AAUXNHBNXRMVDB-VDTYLAMSSA-N 0 0 196.206 0.160 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cccnc1N 104478611 573999374 /nfs/dbraw/zinc/99/93/74/573999374.db2.gz DRAYHQWYBNXTRB-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN O=C1OCCN1C1(CO)CCCC1 123340436 573999388 /nfs/dbraw/zinc/99/93/88/573999388.db2.gz DCONSONBJIIYQH-UHFFFAOYSA-N 0 0 185.223 0.744 10 0 ACAERN O=C(c1ccccn1)n1cccn1 82258418 573999389 /nfs/dbraw/zinc/99/93/89/573999389.db2.gz VROJKMSLMUEXOV-UHFFFAOYSA-N 0 0 173.175 0.967 10 0 ACAERN O=C(c1ncc[nH]1)n1ccnc1 82266706 573999393 /nfs/dbraw/zinc/99/93/93/573999393.db2.gz XPFZIIFXNQALFN-UHFFFAOYSA-N 0 0 162.152 0.295 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ccncc1C(=O)[O-] 104478135 573999410 /nfs/dbraw/zinc/99/94/10/573999410.db2.gz RBDRCZADFOMQML-YLWLKBPMSA-N 0 0 196.206 0.160 10 0 ACAERN CNC(=O)c1ccc2ncn(C)c2c1 82272659 573999420 /nfs/dbraw/zinc/99/94/20/573999420.db2.gz DFZFILDKPWMOTQ-UHFFFAOYSA-N 0 0 189.218 0.933 10 0 ACAERN CCC[C@H]1OC(C)(C)[C@@H](O)C1=O 238236198 573999425 /nfs/dbraw/zinc/99/94/25/573999425.db2.gz RCRBSMWXSYNEOV-SVRRBLITSA-N 0 0 172.224 0.894 10 0 ACAERN CC[C@H]1NC(=O)C[C@@H]1c1cncn1C 85182890 573999449 /nfs/dbraw/zinc/99/94/49/573999449.db2.gz SZSYTZPPOHXYQU-JGVFFNPUSA-N 0 0 193.250 0.802 10 0 ACAERN Cc1cc([C@](C)([NH3+])C(=O)[O-])ccc1O 104478552 573999455 /nfs/dbraw/zinc/99/94/55/573999455.db2.gz QOBJDVNDRQPVTG-JTQLQIEISA-N 0 0 195.218 0.959 10 0 ACAERN CCC(=O)[C@]1(O)CCCCC1=O 238236861 573999462 /nfs/dbraw/zinc/99/94/62/573999462.db2.gz ARZQMGMJAGQUCL-SECBINFHSA-N 0 0 170.208 0.840 10 0 ACAERN Cc1c(O)cccc1[C@](C)([NH3+])C(=O)[O-] 104477721 573999464 /nfs/dbraw/zinc/99/94/64/573999464.db2.gz WSTTWYGUDPJQTG-JTQLQIEISA-N 0 0 195.218 0.959 10 0 ACAERN Cn1cncc1-c1nc(CO)c[nH]1 85168870 573999565 /nfs/dbraw/zinc/99/95/65/573999565.db2.gz NALIZQJYOIOBSM-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN CC(C)(C(=O)[O-])[C@@H]([NH3+])c1cnccn1 104478562 573999569 /nfs/dbraw/zinc/99/95/69/573999569.db2.gz UVOCSHDINDRQTN-ZETCQYMHSA-N 0 0 195.222 0.587 10 0 ACAERN CCC(=O)[C@]1(O)CCCC[C@@H]1O 238236885 573999576 /nfs/dbraw/zinc/99/95/76/573999576.db2.gz GBMIGNGOELUPSC-DTWKUNHWSA-N 0 0 172.224 0.632 10 0 ACAERN CNc1ncnnc1C1CCOCC1 259266791 573999610 /nfs/dbraw/zinc/99/96/10/573999610.db2.gz QPWSOCOAOKBAMT-UHFFFAOYSA-N 0 0 194.238 0.807 10 0 ACAERN CCC[C@H]1OC(C)(C)[C@H](O)C1=O 238236214 573999612 /nfs/dbraw/zinc/99/96/12/573999612.db2.gz RCRBSMWXSYNEOV-HTRCEHHLSA-N 0 0 172.224 0.894 10 0 ACAERN Cc1cc(N)ncc1[C@](C)([NH3+])C(=O)[O-] 104477788 573999615 /nfs/dbraw/zinc/99/96/15/573999615.db2.gz FNBLLCJZMFVPQP-VIFPVBQESA-N 0 0 195.222 0.231 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cccc(C(=O)[O-])c1 104476341 573999626 /nfs/dbraw/zinc/99/96/26/573999626.db2.gz MVRZQNTVBPQDDA-MUWHJKNJSA-N 0 0 195.218 0.765 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1CO 238237057 573999653 /nfs/dbraw/zinc/99/96/53/573999653.db2.gz YBEBTKHWHSAKCA-NTSWFWBYSA-N 0 0 130.187 0.386 10 0 ACAERN CC1(C)C[C@@H]2NC(=O)[C@@H]2C1 238235933 573999669 /nfs/dbraw/zinc/99/96/69/573999669.db2.gz ZAUSUVSELXNPGE-RITPCOANSA-N 0 0 139.198 0.921 10 0 ACAERN CCC[C@H](F)[C@H](O)CO 238236462 573999697 /nfs/dbraw/zinc/99/96/97/573999697.db2.gz XLBRFPJBQFDNCU-NTSWFWBYSA-N 0 0 136.166 0.478 10 0 ACAERN CC[C@H]1NC(=O)C[C@H]1c1cncn1C 85182885 573999702 /nfs/dbraw/zinc/99/97/02/573999702.db2.gz SZSYTZPPOHXYQU-HTQZYQBOSA-N 0 0 193.250 0.802 10 0 ACAERN CCSN1CC[NH2+]CC1 259263092 573999718 /nfs/dbraw/zinc/99/97/18/573999718.db2.gz QDEGFKBNFHPJAT-UHFFFAOYSA-N 0 0 146.259 0.560 10 0 ACAERN S=c1[n-]nc(C[C@H]2CC[NH2+]C2)o1 259265264 573999726 /nfs/dbraw/zinc/99/97/26/573999726.db2.gz RRLLPQTUNPFPDU-RXMQYKEDSA-N 0 0 185.252 0.510 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cccnc1C(=O)[O-] 104478078 573999775 /nfs/dbraw/zinc/99/97/75/573999775.db2.gz AAUXNHBNXRMVDB-FSPLSTOPSA-N 0 0 196.206 0.160 10 0 ACAERN Cn1cncc1/C=C/[N+](=O)[O-] 85168334 573999781 /nfs/dbraw/zinc/99/97/81/573999781.db2.gz MQTRBPRDOHQAEU-NSCUHMNNSA-N 0 0 153.141 0.668 10 0 ACAERN Cc1ccc(O)cc1C[C@@H]([NH3+])C(=O)[O-] 104477716 573999789 /nfs/dbraw/zinc/99/97/89/573999789.db2.gz SPJQYZBNWVPMDM-SECBINFHSA-N 0 0 195.218 0.655 10 0 ACAERN Cc1cnc(N)c([C@@](C)([NH3+])C(=O)[O-])c1 104477112 573999814 /nfs/dbraw/zinc/99/98/14/573999814.db2.gz UZCYBYPNJFTKRP-SECBINFHSA-N 0 0 195.222 0.231 10 0 ACAERN Cc1nnc(-c2c(N)c(C)nn2C)o1 85167014 573999820 /nfs/dbraw/zinc/99/98/20/573999820.db2.gz DADHRCRIKANGRK-UHFFFAOYSA-N 0 0 193.210 0.669 10 0 ACAERN Cc1cc([C@H]([NH3+])CC(=O)[O-])c[nH]c1=O 104483144 573999824 /nfs/dbraw/zinc/99/98/24/573999824.db2.gz LMAMHPSEGVTLBA-SSDOTTSWSA-N 0 0 196.206 0.570 10 0 ACAERN COc1cc([C@@](C)([NH3+])C(=O)[O-])ccn1 104477405 573999839 /nfs/dbraw/zinc/99/98/39/573999839.db2.gz WDCZCMGPOYXZIF-SECBINFHSA-N 0 0 196.206 0.349 10 0 ACAERN Cn1cncc1[C@H](O)c1cnccn1 85171768 573999875 /nfs/dbraw/zinc/99/98/75/573999875.db2.gz YRMBDGIQBAEDGJ-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1cccnc1C(=O)[O-] 104477297 573999883 /nfs/dbraw/zinc/99/98/83/573999883.db2.gz AAUXNHBNXRMVDB-CAHLUQPWSA-N 0 0 196.206 0.160 10 0 ACAERN C[C@@H]1CC(c2cncn2C)=NNC1=N 85169401 573999886 /nfs/dbraw/zinc/99/98/86/573999886.db2.gz STAFMFGBSBQGHI-ZCFIWIBFSA-N 0 0 191.238 0.521 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(CO)cc1 104479400 573999893 /nfs/dbraw/zinc/99/98/93/573999893.db2.gz OOWMNYGSXOZSQZ-SNVBAGLBSA-N 0 0 195.218 0.437 10 0 ACAERN COCCCN1CC[C@@H](O)CC1=O 259266342 573999895 /nfs/dbraw/zinc/99/98/95/573999895.db2.gz FXABRKOGVXYJDV-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN Cn1cncc1[C@@H](O)C1CCOCC1 85171104 573999952 /nfs/dbraw/zinc/99/99/52/573999952.db2.gz WSMMOFNREFXHLR-JTQLQIEISA-N 0 0 196.250 0.880 10 0 ACAERN C[C@@H](O)CCc1cncn1C 85169488 573999899 /nfs/dbraw/zinc/99/98/99/573999899.db2.gz RCDIUVKAOVAXPU-SSDOTTSWSA-N 0 0 154.213 0.734 10 0 ACAERN CC(C)(C(=O)[O-])[C@H]([NH3+])c1cnccn1 104477773 573999901 /nfs/dbraw/zinc/99/99/01/573999901.db2.gz UVOCSHDINDRQTN-SSDOTTSWSA-N 0 0 195.222 0.587 10 0 ACAERN CC1(C)C[C@@H]2NC(=O)[C@H]2C1 238235948 573999907 /nfs/dbraw/zinc/99/99/07/573999907.db2.gz ZAUSUVSELXNPGE-WDSKDSINSA-N 0 0 139.198 0.921 10 0 ACAERN CC[C@@H](O)c1cncn1C 85171225 573999918 /nfs/dbraw/zinc/99/99/18/573999918.db2.gz ZDTGMDQWMJINOX-SSDOTTSWSA-N 0 0 140.186 0.864 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1cccnc1C(=O)[O-] 104478093 573999919 /nfs/dbraw/zinc/99/99/19/573999919.db2.gz AAUXNHBNXRMVDB-IYSWYEEDSA-N 0 0 196.206 0.160 10 0 ACAERN Cc1cnoc1C(=O)NC1CC1 82299053 573999928 /nfs/dbraw/zinc/99/99/28/573999928.db2.gz AFIVSMDENXJUHE-UHFFFAOYSA-N 0 0 166.180 0.875 10 0 ACAERN COC(=O)CCOCC(C)(C)OC 393602873 574000029 /nfs/dbraw/zinc/00/00/29/574000029.db2.gz WCRLJGUCPAMONG-UHFFFAOYSA-N 0 0 190.239 0.991 10 0 ACAERN CC[NH+](CC)[C@H](C(=O)[O-])[C@@H](C)OC 82291845 574000036 /nfs/dbraw/zinc/00/00/36/574000036.db2.gz UAPFWBBWFJOZAB-SFYZADRCSA-N 0 0 189.255 0.816 10 0 ACAERN Cc1ccc(C2(O)COC2)o1 259264333 574000038 /nfs/dbraw/zinc/00/00/38/574000038.db2.gz OHZCSOOBVCKERU-UHFFFAOYSA-N 0 0 154.165 0.806 10 0 ACAERN Nc1ccc([C@H]([NH3+])CC(=O)[O-])cc1O 104480291 574000065 /nfs/dbraw/zinc/00/00/65/574000065.db2.gz TWDJCFMBTHULNZ-SSDOTTSWSA-N 0 0 196.206 0.449 10 0 ACAERN CCC[C@@]1(C)NNC(=S)N1 238236791 574000066 /nfs/dbraw/zinc/00/00/66/574000066.db2.gz HRYWWGHVFMSQLW-ZCFIWIBFSA-N 0 0 159.258 0.485 10 0 ACAERN CCC(=O)[C@]1(O)CCCC[C@H]1O 238236911 574000077 /nfs/dbraw/zinc/00/00/77/574000077.db2.gz GBMIGNGOELUPSC-RKDXNWHRSA-N 0 0 172.224 0.632 10 0 ACAERN CCn1nc(C)c(N)c1-c1nnco1 85167323 574000113 /nfs/dbraw/zinc/00/01/13/574000113.db2.gz BVXZAXOKBKMAMF-UHFFFAOYSA-N 0 0 193.210 0.844 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cccc(N)n1 104476403 574000122 /nfs/dbraw/zinc/00/01/22/574000122.db2.gz FIVAVDPHFROZRP-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cc(N)ccn1 104476399 574000131 /nfs/dbraw/zinc/00/01/31/574000131.db2.gz ZUFULUJJHRFEMA-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN CCCNC(=O)Cc1cc(C)nn1C 82298499 574000145 /nfs/dbraw/zinc/00/01/45/574000145.db2.gz NBBCXHIVOZTRNM-UHFFFAOYSA-N 0 0 195.266 0.797 10 0 ACAERN O=C(c1ccncc1)C1(CO)COC1 259266677 574000176 /nfs/dbraw/zinc/00/01/76/574000176.db2.gz XYWOZCASAUAVFD-UHFFFAOYSA-N 0 0 193.202 0.273 10 0 ACAERN Nc1cccc([C@@H]([NH3+])CC(=O)[O-])c1N 104476390 574000180 /nfs/dbraw/zinc/00/01/80/574000180.db2.gz JQMVVCKXRPKMQD-ZETCQYMHSA-N 0 0 195.222 0.326 10 0 ACAERN CCN(C)C(=O)c1c(N)c(C)nn1C 85166819 574000182 /nfs/dbraw/zinc/00/01/82/574000182.db2.gz FHRGFSPOYMEOQD-UHFFFAOYSA-N 0 0 196.254 0.403 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cc[nH]c(=O)c1 104475761 574000185 /nfs/dbraw/zinc/00/01/85/574000185.db2.gz UBHZNAUWFPGCDU-VIFPVBQESA-N 0 0 196.206 0.436 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@H]1c1cncn1C 85182892 574000189 /nfs/dbraw/zinc/00/01/89/574000189.db2.gz SZSYTZPPOHXYQU-YUMQZZPRSA-N 0 0 193.250 0.802 10 0 ACAERN CCNC(=O)c1c(N)c(CC)nn1C 85167452 574000218 /nfs/dbraw/zinc/00/02/18/574000218.db2.gz YJTPAOSETKBKFS-UHFFFAOYSA-N 0 0 196.254 0.314 10 0 ACAERN C[C@H]1CN(c2cncc(N)n2)CCO1 82285540 574000236 /nfs/dbraw/zinc/00/02/36/574000236.db2.gz LOMMPOLRFHHLCL-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN CCC1=C(C)[C@@H](CO)NC1=O 238236524 574000244 /nfs/dbraw/zinc/00/02/44/574000244.db2.gz LPOLVGJOCCQBJX-SSDOTTSWSA-N 0 0 155.197 0.204 10 0 ACAERN CCCCNC(=O)c1cnc[nH]c1=O 82299686 574000260 /nfs/dbraw/zinc/00/02/60/574000260.db2.gz LVESOMMUZYXFFZ-UHFFFAOYSA-N 0 0 195.222 0.300 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ccnc(C(=O)[O-])c1 104478158 574000267 /nfs/dbraw/zinc/00/02/67/574000267.db2.gz ODVOTCXBEUIQFO-YLWLKBPMSA-N 0 0 196.206 0.160 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1cncc(C(=O)[O-])c1 104475793 574000298 /nfs/dbraw/zinc/00/02/98/574000298.db2.gz GOCDUHSVRJOXKK-SVGQVSJJSA-N 0 0 196.206 0.160 10 0 ACAERN CC[NH+](CC)[C@H](C(=O)[O-])[C@H](C)OC 82291847 574001687 /nfs/dbraw/zinc/00/16/87/574001687.db2.gz UAPFWBBWFJOZAB-YUMQZZPRSA-N 0 0 189.255 0.816 10 0 ACAERN CCCNC(=O)NC(=O)OC 238238467 574003730 /nfs/dbraw/zinc/00/37/30/574003730.db2.gz ZBASJIMHAGSGBD-UHFFFAOYSA-N 0 0 160.173 0.462 10 0 ACAERN Cc1cc(=O)[nH]cc1[C@@H]([NH3+])CC(=O)[O-] 104478025 574001718 /nfs/dbraw/zinc/00/17/18/574001718.db2.gz ANPBGKMTJCWDGD-ZETCQYMHSA-N 0 0 196.206 0.570 10 0 ACAERN CC[C@@H]1NC(=O)C[C@H]1c1cncn1C 85182887 574001719 /nfs/dbraw/zinc/00/17/19/574001719.db2.gz SZSYTZPPOHXYQU-SFYZADRCSA-N 0 0 193.250 0.802 10 0 ACAERN COc1ncccc1[C@](C)([NH3+])C(=O)[O-] 104477395 574002361 /nfs/dbraw/zinc/00/23/61/574002361.db2.gz OETGQZGYEWEVHG-VIFPVBQESA-N 0 0 196.206 0.349 10 0 ACAERN CC[C@H](C)[NH2+][C@@H](C(=O)[O-])[C@@H](C)OC 82291843 574001672 /nfs/dbraw/zinc/00/16/72/574001672.db2.gz OZJYINDKHKDLGG-XLPZGREQSA-N 0 0 189.255 0.863 10 0 ACAERN CCc1nn(C)c(-c2nnco2)c1N 85167517 574001673 /nfs/dbraw/zinc/00/16/73/574001673.db2.gz OVNVTZULSVFZBH-UHFFFAOYSA-N 0 0 193.210 0.615 10 0 ACAERN CCCCNC(=O)c1coc(N)n1 82299638 574001676 /nfs/dbraw/zinc/00/16/76/574001676.db2.gz HOUDTTLYNJLTQU-UHFFFAOYSA-N 0 0 183.211 0.787 10 0 ACAERN Cn1cncc1[C@H](O)c1cncnc1 85171587 574001680 /nfs/dbraw/zinc/00/16/80/574001680.db2.gz ATVVNNHUNSXEAI-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cnccc1N 104478616 574001681 /nfs/dbraw/zinc/00/16/81/574001681.db2.gz NTOHDTWKKGDHTB-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN Nc1cncc(N2CCC[C@H](O)C2)n1 82285520 574001683 /nfs/dbraw/zinc/00/16/83/574001683.db2.gz VVVSOWWDLSEFQI-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN Cc1nc(N)ccc1[C@](C)([NH3+])C(=O)[O-] 104477121 574001704 /nfs/dbraw/zinc/00/17/04/574001704.db2.gz ZLSHWWQBNASWAY-VIFPVBQESA-N 0 0 195.222 0.231 10 0 ACAERN CC1=CC[C@@H]([NH3+])[C@@H](C(=O)[O-])C1 238237759 574001705 /nfs/dbraw/zinc/00/17/05/574001705.db2.gz PMZQTLDRUUPBBP-NKWVEPMBSA-N 0 0 155.197 0.755 10 0 ACAERN CC1(C)C[C@@]2(C)OCCNN2C(=O)N1 238238296 574001721 /nfs/dbraw/zinc/00/17/21/574001721.db2.gz SMFNHEOLEYCVRT-SECBINFHSA-N 0 0 199.254 0.431 10 0 ACAERN Nc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1O 104481881 574001732 /nfs/dbraw/zinc/00/17/32/574001732.db2.gz TWDJCFMBTHULNZ-ZETCQYMHSA-N 0 0 196.206 0.449 10 0 ACAERN C[C@H](O)Cc1csc(CCO)n1 258198281 574001738 /nfs/dbraw/zinc/00/17/38/574001738.db2.gz SWZGVANEAKLXCA-LURJTMIESA-N 0 0 187.264 0.601 10 0 ACAERN Cc1cc(N)ncc1[C@@H]([NH3+])CC(=O)[O-] 104480177 574001765 /nfs/dbraw/zinc/00/17/65/574001765.db2.gz GIRLLEBSDBIPDO-ZETCQYMHSA-N 0 0 195.222 0.447 10 0 ACAERN CN(CC1CC1)c1cncc(N)n1 82285633 574001767 /nfs/dbraw/zinc/00/17/67/574001767.db2.gz VIFJJDZDKWYQQE-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN CCC1=C(CC)[C@H](O)O[C@@H]1O 238237996 574001768 /nfs/dbraw/zinc/00/17/68/574001768.db2.gz FYDHHWPJTLWIRC-OCAPTIKFSA-N 0 0 158.197 0.770 10 0 ACAERN C[C@@H]1COCCN1c1cncc(N)n1 82285598 574001823 /nfs/dbraw/zinc/00/18/23/574001823.db2.gz QEOQXYFMYKFWLT-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN Nc1cncc(N2CCC[C@@H](O)C2)n1 82285521 574001831 /nfs/dbraw/zinc/00/18/31/574001831.db2.gz VVVSOWWDLSEFQI-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN CNc1ccnc(-c2cncn2C)n1 85168658 574001850 /nfs/dbraw/zinc/00/18/50/574001850.db2.gz LADSNZZCKKUYND-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN Cc1nn(C)c(-c2ncc[nH]2)c1N 85167203 574001862 /nfs/dbraw/zinc/00/18/62/574001862.db2.gz BDXCTPFWOFPAKF-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN O=C(NC1CC1)c1ccncc1O 82299166 574001869 /nfs/dbraw/zinc/00/18/69/574001869.db2.gz DCQHFZJIFGYFIW-UHFFFAOYSA-N 0 0 178.191 0.679 10 0 ACAERN Cc1nn(C)c(-c2nnco2)c1N 85167009 574001871 /nfs/dbraw/zinc/00/18/71/574001871.db2.gz JQUBZVUKLDEVET-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cn1cncc1-c1nccc(N)n1 85168687 574001972 /nfs/dbraw/zinc/00/19/72/574001972.db2.gz CWFMHPPVNOVJLB-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(N)c(O)c1 104480298 574001974 /nfs/dbraw/zinc/00/19/74/574001974.db2.gz GFAAXSWMXPASIX-VIFPVBQESA-N 0 0 196.206 0.233 10 0 ACAERN Cc1ncc(C(=O)NC(C)C)c(=O)[nH]1 82298934 574001975 /nfs/dbraw/zinc/00/19/75/574001975.db2.gz WKGHMYIYWIQSFY-UHFFFAOYSA-N 0 0 195.222 0.217 10 0 ACAERN Cn1cncc1[C@@H](O)c1cccnc1 85171552 574002020 /nfs/dbraw/zinc/00/20/20/574002020.db2.gz FHAWXVPAHUXJGT-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN CC(=O)CC(=O)Nc1nccn1C 82277015 574002002 /nfs/dbraw/zinc/00/20/02/574002002.db2.gz LYPUTBQJRGRVNE-UHFFFAOYSA-N 0 0 181.195 0.338 10 0 ACAERN CCc1cc(-c2nc(N)n[nH]2)n(C)n1 85166306 574002013 /nfs/dbraw/zinc/00/20/13/574002013.db2.gz QOWAQOSUGUGHHY-UHFFFAOYSA-N 0 0 192.226 0.350 10 0 ACAERN CN1c2ccccc2C[C@H]1CON 258198154 574002077 /nfs/dbraw/zinc/00/20/77/574002077.db2.gz NZAALQQYXRUJBZ-VIFPVBQESA-N 0 0 178.235 0.938 10 0 ACAERN Cc1cc([C@@](C)([NH3+])C(=O)[O-])c[nH]c1=O 104478061 574002119 /nfs/dbraw/zinc/00/21/19/574002119.db2.gz KWXOKTMEEAOUSR-SECBINFHSA-N 0 0 196.206 0.354 10 0 ACAERN Cc1cc(=O)[nH]c(-c2cncn2C)n1 85168028 574002123 /nfs/dbraw/zinc/00/21/23/574002123.db2.gz XMLPTCJCOHLRHI-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN Cc1nn(C)c(C(=O)NC2CC2)c1N 85166742 574002132 /nfs/dbraw/zinc/00/21/32/574002132.db2.gz CGLALPFOOYFMMJ-UHFFFAOYSA-N 0 0 194.238 0.203 10 0 ACAERN Cc1cccc2nc([C@H](N)CO)nn12 259591590 574002139 /nfs/dbraw/zinc/00/21/39/574002139.db2.gz UZWJGUJHEAZHFZ-SSDOTTSWSA-N 0 0 192.222 0.030 10 0 ACAERN C[C@@]([NH3+])(CO)c1ccc(C(=O)[O-])cc1 104476365 574002168 /nfs/dbraw/zinc/00/21/68/574002168.db2.gz URLUCJNRVLCSRP-SNVBAGLBSA-N 0 0 195.218 0.551 10 0 ACAERN CCc1cnc(NCCCO)nc1 259266955 574002170 /nfs/dbraw/zinc/00/21/70/574002170.db2.gz MIDPWLBVXAPOMK-UHFFFAOYSA-N 0 0 181.239 0.833 10 0 ACAERN CC(C)(C(=O)[O-])[C@@H]([NH3+])c1cncnc1 104477749 574002203 /nfs/dbraw/zinc/00/22/03/574002203.db2.gz OMDWPAWXUDHALA-ZETCQYMHSA-N 0 0 195.222 0.587 10 0 ACAERN CC[NH+](CC)[C@@H](C(=O)[O-])[C@@H](C)OC 82291846 574002334 /nfs/dbraw/zinc/00/23/34/574002334.db2.gz UAPFWBBWFJOZAB-HTQZYQBOSA-N 0 0 189.255 0.816 10 0 ACAERN Nc1cccc([C@H]([NH3+])CC(=O)[O-])c1N 104480204 574002222 /nfs/dbraw/zinc/00/22/22/574002222.db2.gz JQMVVCKXRPKMQD-SSDOTTSWSA-N 0 0 195.222 0.326 10 0 ACAERN COc1cc([C@](C)([NH3+])C(=O)[O-])ccn1 104477408 574002231 /nfs/dbraw/zinc/00/22/31/574002231.db2.gz WDCZCMGPOYXZIF-VIFPVBQESA-N 0 0 196.206 0.349 10 0 ACAERN CCOC(=O)Nc1nnc(C)[nH]1 82276704 574002239 /nfs/dbraw/zinc/00/22/39/574002239.db2.gz YUGAUHMLGPMLSE-UHFFFAOYSA-N 0 0 170.172 0.682 10 0 ACAERN Cn1cc([C@H](O)c2cncn2C)cn1 85171151 574002243 /nfs/dbraw/zinc/00/22/43/574002243.db2.gz RCYPODUDCXJEOA-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN CC[C@H](O)c1cncn1C 85171223 574002260 /nfs/dbraw/zinc/00/22/60/574002260.db2.gz ZDTGMDQWMJINOX-ZETCQYMHSA-N 0 0 140.186 0.864 10 0 ACAERN CC[C@H]([NH3+])c1c[nH]c(=O)c(C(=O)[O-])c1 104484041 574002262 /nfs/dbraw/zinc/00/22/62/574002262.db2.gz IOVYCAWSFNFCGR-ZETCQYMHSA-N 0 0 196.206 0.895 10 0 ACAERN CC1(CO)COC2(CCC2)OC1 238237542 574002268 /nfs/dbraw/zinc/00/22/68/574002268.db2.gz STZYLIGDBANCQH-UHFFFAOYSA-N 0 0 172.224 0.912 10 0 ACAERN Cn1cc([C@@H](O)c2cncn2C)cn1 85171154 574002269 /nfs/dbraw/zinc/00/22/69/574002269.db2.gz RCYPODUDCXJEOA-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN CC[C@@H]([NH3+])c1c[nH]c(=O)c(C(=O)[O-])c1 104484045 574002285 /nfs/dbraw/zinc/00/22/85/574002285.db2.gz IOVYCAWSFNFCGR-SSDOTTSWSA-N 0 0 196.206 0.895 10 0 ACAERN CCC[C@@]1(CC)NC(=O)CNC1=O 238237607 574002289 /nfs/dbraw/zinc/00/22/89/574002289.db2.gz KWYIDYMSTFNQOF-SECBINFHSA-N 0 0 184.239 0.181 10 0 ACAERN COc1cc(C)c([C@H]([NH3+])C(=O)[O-])cn1 104478819 574002290 /nfs/dbraw/zinc/00/22/90/574002290.db2.gz NAGXTXNIAYYNIS-QMMMGPOBSA-N 0 0 196.206 0.483 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1cncn1C 85182880 574002320 /nfs/dbraw/zinc/00/23/20/574002320.db2.gz BAELEZVBVLCBFF-BQBZGAKWSA-N 0 0 179.223 0.412 10 0 ACAERN CCn1ccn(CC(C)=O)c1=O 87666546 574003438 /nfs/dbraw/zinc/00/34/38/574003438.db2.gz LYQJGTJKAOZHIY-UHFFFAOYSA-N 0 0 168.196 0.259 10 0 ACAERN CCc1nn(C)c(C(=O)OC)c1N 85167530 574003579 /nfs/dbraw/zinc/00/35/79/574003579.db2.gz TWXUEGIBDWZAJY-UHFFFAOYSA-N 0 0 183.211 0.351 10 0 ACAERN CCn1nc(C)cc1-c1nnc(N)o1 85166055 574003678 /nfs/dbraw/zinc/00/36/78/574003678.db2.gz SKGPZVRRYQEBRA-UHFFFAOYSA-N 0 0 193.210 0.844 10 0 ACAERN COC(=O)c1cn(C)c(Cl)n1 259591375 574003679 /nfs/dbraw/zinc/00/36/79/574003679.db2.gz LJGJKTZJORNRIF-UHFFFAOYSA-N 0 0 174.587 0.860 10 0 ACAERN CC1(C)C[C@@H](CO)C[C@@H]1O 238238021 574003050 /nfs/dbraw/zinc/00/30/50/574003050.db2.gz XTDGLCQWWAPRFQ-BQBZGAKWSA-N 0 0 144.214 0.776 10 0 ACAERN Cn1cncc1Cn1nccc1N 85169765 574003061 /nfs/dbraw/zinc/00/30/61/574003061.db2.gz FNZGMMZAMHXVTK-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN CO[C@@H](C)[C@@H]([NH2+]CC(C)C)C(=O)[O-] 82291837 574003068 /nfs/dbraw/zinc/00/30/68/574003068.db2.gz UKHFFHYGXBKURC-JGVFFNPUSA-N 0 0 189.255 0.720 10 0 ACAERN CCC[C@H]1O[C@H](C(=O)[O-])CC[C@@H]1[NH3+] 238237652 574003082 /nfs/dbraw/zinc/00/30/82/574003082.db2.gz WEORQMWLIZLMDV-RNJXMRFFSA-N 0 0 187.239 0.746 10 0 ACAERN CCC1=C(CC)[C@@H](O)O[C@@H]1O 238237736 574003123 /nfs/dbraw/zinc/00/31/23/574003123.db2.gz FYDHHWPJTLWIRC-YUMQZZPRSA-N 0 0 158.197 0.770 10 0 ACAERN FC1(F)CN(CCn2cccn2)C1 585380270 574003140 /nfs/dbraw/zinc/00/31/40/574003140.db2.gz LDQLFKKMTZLBIE-UHFFFAOYSA-N 0 0 187.193 0.834 10 0 ACAERN Cc1nn(C)c(C(=O)OC(C)C)c1N 85167037 574003144 /nfs/dbraw/zinc/00/31/44/574003144.db2.gz ZBFRJJVNSDYLBH-UHFFFAOYSA-N 0 0 197.238 0.876 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cc(O)ccc1F 104487653 574003153 /nfs/dbraw/zinc/00/31/53/574003153.db2.gz LNALPRRZVBWODO-VIFPVBQESA-N 0 0 199.181 0.790 10 0 ACAERN CC[C@H](C)[NH2+][C@@H](COC)C(=O)[O-] 82291778 574003156 /nfs/dbraw/zinc/00/31/56/574003156.db2.gz PPLHMDSAXBBJBL-BQBZGAKWSA-N 0 0 175.228 0.474 10 0 ACAERN Nc1cncc(NC[C@@H]2CCOC2)n1 82285657 574003167 /nfs/dbraw/zinc/00/31/67/574003167.db2.gz VBOBTDKYMHMPEJ-ZETCQYMHSA-N 0 0 194.238 0.507 10 0 ACAERN Nc1cncc(N2CCC(O)CC2)n1 82285535 574003179 /nfs/dbraw/zinc/00/31/79/574003179.db2.gz GVYKWEVPDXNSIH-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN CC1(C)C[C@@H](O)CN(O)C1 238239093 574003195 /nfs/dbraw/zinc/00/31/95/574003195.db2.gz BLKNHEBHTISBOG-ZCFIWIBFSA-N 0 0 145.202 0.468 10 0 ACAERN CC1(C)C[C@@H](CO)CC1=O 238237976 574003200 /nfs/dbraw/zinc/00/32/00/574003200.db2.gz CWKWESXHRYMEQM-LURJTMIESA-N 0 0 142.198 0.984 10 0 ACAERN CCn1nc(C)cc1-c1nc(N)no1 85166185 574003204 /nfs/dbraw/zinc/00/32/04/574003204.db2.gz XGDLXYVIHZZLPG-UHFFFAOYSA-N 0 0 193.210 0.844 10 0 ACAERN CCNC(=O)N(Cl)OC 238238221 574003219 /nfs/dbraw/zinc/00/32/19/574003219.db2.gz AIQHDJHBFGFHPS-UHFFFAOYSA-N 0 0 152.581 0.733 10 0 ACAERN CC(C)CNC(=O)c1cnc[nH]c1=O 82299946 574003231 /nfs/dbraw/zinc/00/32/31/574003231.db2.gz GHMBWBZVIALMSE-UHFFFAOYSA-N 0 0 195.222 0.156 10 0 ACAERN [NH3+]CCCNCc1cc(C(=O)[O-])co1 127947599 574003236 /nfs/dbraw/zinc/00/32/36/574003236.db2.gz YREFNFIPNKDDIT-UHFFFAOYSA-N 0 0 198.222 0.416 10 0 ACAERN Cn1ccn(C[C@@H](O)C(C)(C)C)c1=O 87666828 574003258 /nfs/dbraw/zinc/00/32/58/574003258.db2.gz ZEFAZVWXEPHFTQ-MRVPVSSYSA-N 0 0 198.266 0.594 10 0 ACAERN CC1(C)CC(=O)[C@H](CO)C1 238237922 574003260 /nfs/dbraw/zinc/00/32/60/574003260.db2.gz WXPQDZFEZHIZIH-LURJTMIESA-N 0 0 142.198 0.984 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cc(CO)ccc1F 104489076 574003279 /nfs/dbraw/zinc/00/32/79/574003279.db2.gz LLDDNNJZHUOGAG-MRVPVSSYSA-N 0 0 199.181 0.402 10 0 ACAERN CCN(CC)[C@@H](C[NH2+]C)C(=O)[O-] 82291766 574003302 /nfs/dbraw/zinc/00/33/02/574003302.db2.gz LKSCAGYRWSRCIG-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN CC1=CC[C@@H](O)[C@H]1O 238238141 574003306 /nfs/dbraw/zinc/00/33/06/574003306.db2.gz RSVYONCTBZMOIZ-RITPCOANSA-N 0 0 114.144 0.058 10 0 ACAERN NC(=O)c1nc2ccc(Cl)cn2n1 259591601 574003311 /nfs/dbraw/zinc/00/33/11/574003311.db2.gz VALOWWLXQHIXTA-UHFFFAOYSA-N 0 0 196.597 0.482 10 0 ACAERN CCC1=C(CC)[C@H](O)O[C@H]1O 238238005 574003707 /nfs/dbraw/zinc/00/37/07/574003707.db2.gz FYDHHWPJTLWIRC-HTQZYQBOSA-N 0 0 158.197 0.770 10 0 ACAERN CC[NH+](CC)[C@@H](C(=O)[O-])[C@H](C)OC 82291849 574003315 /nfs/dbraw/zinc/00/33/15/574003315.db2.gz UAPFWBBWFJOZAB-JGVFFNPUSA-N 0 0 189.255 0.816 10 0 ACAERN CCOC(=O)[C@H](O)c1cncn1C 85172070 574003324 /nfs/dbraw/zinc/00/33/24/574003324.db2.gz RQEROFBTQWDAFV-SSDOTTSWSA-N 0 0 184.195 0.017 10 0 ACAERN CCCNC(=O)c1c(N)c(C)nn1C 85166717 574003337 /nfs/dbraw/zinc/00/33/37/574003337.db2.gz FKQCDBYEPAOLSR-UHFFFAOYSA-N 0 0 196.254 0.451 10 0 ACAERN CO[C@H](C)[C@@H]([NH2+]CC(C)C)C(=O)[O-] 82291833 574003367 /nfs/dbraw/zinc/00/33/67/574003367.db2.gz UKHFFHYGXBKURC-HTQZYQBOSA-N 0 0 189.255 0.720 10 0 ACAERN NC(=S)Cn1ccn(C2CC2)c1=O 87666456 574003371 /nfs/dbraw/zinc/00/33/71/574003371.db2.gz COYBULUZGLIBQG-UHFFFAOYSA-N 0 0 197.263 0.271 10 0 ACAERN Cc1nc([C@@](C)([NH3+])C(=O)[O-])cs1 104488024 574003373 /nfs/dbraw/zinc/00/33/73/574003373.db2.gz HTJDPTNIJFQDRX-SSDOTTSWSA-N 0 0 186.236 0.710 10 0 ACAERN Cn1cncc1[C@@H]1CC(=O)NC1(C)C 85182882 574003401 /nfs/dbraw/zinc/00/34/01/574003401.db2.gz MEZRRRJPFQHCGV-ZETCQYMHSA-N 0 0 193.250 0.802 10 0 ACAERN CC1(C)C[C@@H](CCO)OC1=O 238237823 574003403 /nfs/dbraw/zinc/00/34/03/574003403.db2.gz HWQMJKXAYZGTLQ-ZCFIWIBFSA-N 0 0 158.197 0.711 10 0 ACAERN CC1(C)C[C@@H](CO)OC(C)(C)N1O 238238084 574003409 /nfs/dbraw/zinc/00/34/09/574003409.db2.gz IDKJLSMRFHBSIP-ZETCQYMHSA-N 0 0 189.255 0.974 10 0 ACAERN NC(=O)[C@@H](O)c1ccccc1NO 223721847 574003460 /nfs/dbraw/zinc/00/34/60/574003460.db2.gz URKXMAZOBGJWJT-ZETCQYMHSA-N 0 0 182.179 0.006 10 0 ACAERN CCn1nc(C)cc1-c1nc(N)n[nH]1 85166052 574003461 /nfs/dbraw/zinc/00/34/61/574003461.db2.gz GSLVZFZYRFYNDF-UHFFFAOYSA-N 0 0 192.226 0.579 10 0 ACAERN CN1c2ccccc2C[C@@H]1CON 258198151 574003462 /nfs/dbraw/zinc/00/34/62/574003462.db2.gz NZAALQQYXRUJBZ-SECBINFHSA-N 0 0 178.235 0.938 10 0 ACAERN CCCNC(=O)c1coc(N)n1 82298567 574003483 /nfs/dbraw/zinc/00/34/83/574003483.db2.gz ORIILBBYUPIYRR-UHFFFAOYSA-N 0 0 169.184 0.397 10 0 ACAERN CC[C@@H](C)[NH2+][C@@H](COC)C(=O)[O-] 82291777 574003517 /nfs/dbraw/zinc/00/35/17/574003517.db2.gz PPLHMDSAXBBJBL-RQJHMYQMSA-N 0 0 175.228 0.474 10 0 ACAERN CC1(C)C[C@@H](O)C2=C(O1)C(=O)OC2 238238838 574003711 /nfs/dbraw/zinc/00/37/11/574003711.db2.gz CAUIKDYBGCVWGC-ZCFIWIBFSA-N 0 0 184.191 0.357 10 0 ACAERN Cn1ccn(CC(=O)C(C)(C)C)c1=O 87666568 574003712 /nfs/dbraw/zinc/00/37/12/574003712.db2.gz ANSSXNLOZUIHSI-UHFFFAOYSA-N 0 0 196.250 0.802 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cncc(F)c1 104487504 574003534 /nfs/dbraw/zinc/00/35/34/574003534.db2.gz HWJZEHXZZXMTMN-SECBINFHSA-N 0 0 198.197 0.869 10 0 ACAERN CCC[C@]1(O)C(=O)NN=C1C 238238382 574003548 /nfs/dbraw/zinc/00/35/48/574003548.db2.gz KSKFLZQTHZKLAV-SSDOTTSWSA-N 0 0 156.185 0.023 10 0 ACAERN CC1=CC[C@@H](O)[C@@H]1O 238238082 574003554 /nfs/dbraw/zinc/00/35/54/574003554.db2.gz RSVYONCTBZMOIZ-PHDIDXHHSA-N 0 0 114.144 0.058 10 0 ACAERN C[NH2+]Cc1coc([C@@H]2CC[N@H+](C)C2)n1 258198322 574003569 /nfs/dbraw/zinc/00/35/69/574003569.db2.gz SXKWWBFAGMZFRM-MRVPVSSYSA-N 0 0 195.266 0.813 10 0 ACAERN Cc1cc(N)nc(-c2cncn2C)n1 85168672 574003657 /nfs/dbraw/zinc/00/36/57/574003657.db2.gz PMWYFAUOMYOLEC-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCn1ccn(C[C@@H](C)O)c1=O 87666650 574003622 /nfs/dbraw/zinc/00/36/22/574003622.db2.gz AINSAVJMBZLHAX-SSDOTTSWSA-N 0 0 170.212 0.051 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(F)cc1N 104488949 574003625 /nfs/dbraw/zinc/00/36/25/574003625.db2.gz GAYWYHIHSOBQKO-VIFPVBQESA-N 0 0 198.197 0.666 10 0 ACAERN Cn1cncc1[C@H](O)C1CC1 85171562 574003636 /nfs/dbraw/zinc/00/36/36/574003636.db2.gz FUUBGPJIHHCMSO-MRVPVSSYSA-N 0 0 152.197 0.864 10 0 ACAERN CC1(C)C=C(CO)[C@H](O)C1 238238793 574003727 /nfs/dbraw/zinc/00/37/27/574003727.db2.gz AHRSQWIEGYJXII-SSDOTTSWSA-N 0 0 142.198 0.696 10 0 ACAERN CCN(CC)C(=O)NC(=O)C1CC1 82340183 574009004 /nfs/dbraw/zinc/00/90/04/574009004.db2.gz MZPIEFFQKLRROA-UHFFFAOYSA-N 0 0 184.239 0.974 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccnc(F)c1 104488907 574004700 /nfs/dbraw/zinc/00/47/00/574004700.db2.gz 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/nfs/dbraw/zinc/00/46/71/574004671.db2.gz ODZHQTGVIHMPTI-UHFFFAOYSA-N 0 0 197.238 0.711 10 0 ACAERN Nc1cccc(F)c1C[C@H]([NH3+])C(=O)[O-] 104485865 574004555 /nfs/dbraw/zinc/00/45/55/574004555.db2.gz GTFGIKZLTQNKDZ-QMMMGPOBSA-N 0 0 198.197 0.362 10 0 ACAERN N[C@H](C[NH3+])c1ccsc1C(=O)[O-] 104488030 574004559 /nfs/dbraw/zinc/00/45/59/574004559.db2.gz STMLRAHBCWPJRC-RXMQYKEDSA-N 0 0 186.236 0.405 10 0 ACAERN CCn1cncc1-c1nccc(N)n1 85183761 574004565 /nfs/dbraw/zinc/00/45/65/574004565.db2.gz JMXWUIORICRWIN-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CCC(=O)Cn1ccn(C)c1=O 87666589 574004571 /nfs/dbraw/zinc/00/45/71/574004571.db2.gz SWOGAZAXJXCPBR-UHFFFAOYSA-N 0 0 168.196 0.166 10 0 ACAERN COCCNC(=O)c1noc(C)c1C 82302065 574004600 /nfs/dbraw/zinc/00/46/00/574004600.db2.gz PIFWAJAPWXYSRF-UHFFFAOYSA-N 0 0 198.222 0.668 10 0 ACAERN CC1=CC[C@@](C)(O)[C@H](O)C1 238240170 574004606 /nfs/dbraw/zinc/00/46/06/574004606.db2.gz KYJVFJOXHUEPJW-HTQZYQBOSA-N 0 0 142.198 0.838 10 0 ACAERN O=c1[nH]ccn1C1CC1 87665574 574004609 /nfs/dbraw/zinc/00/46/09/574004609.db2.gz WBNZKFGQKRLITH-UHFFFAOYSA-N 0 0 124.143 0.511 10 0 ACAERN CCn1cncc1-c1ncn(N)c1N 85183651 574004618 /nfs/dbraw/zinc/00/46/18/574004618.db2.gz QBCOUOHMPRDKCK-UHFFFAOYSA-N 0 0 192.226 0.063 10 0 ACAERN CCCn1cncc1[C@H]1CNC(=[NH2+])O1 85187606 574006422 /nfs/dbraw/zinc/00/64/22/574006422.db2.gz BHFSNYPQZIFZLS-MRVPVSSYSA-N 0 0 194.238 0.679 10 0 ACAERN Nc1nc(C(=O)NC2CCCC2)co1 82300961 574006667 /nfs/dbraw/zinc/00/66/67/574006667.db2.gz NOZXQROKUWRBKO-UHFFFAOYSA-N 0 0 195.222 0.929 10 0 ACAERN CCn1cncc1[C@@H]1COC(=O)N1 85185797 574006676 /nfs/dbraw/zinc/00/66/76/574006676.db2.gz IALYBLXVXBVQEL-LURJTMIESA-N 0 0 181.195 0.684 10 0 ACAERN CC(=O)[C@H](N)c1ccc2nccn2c1 104486924 574006687 /nfs/dbraw/zinc/00/66/87/574006687.db2.gz YRPNZMZOGUDBDO-JTQLQIEISA-N 0 0 189.218 0.923 10 0 ACAERN O=C([O-])c1cc([C@@H]2CCCC[NH2+]2)[nH]n1 258200196 574006708 /nfs/dbraw/zinc/00/67/08/574006708.db2.gz WUQMSFRCFARVCX-LURJTMIESA-N 0 0 195.222 0.923 10 0 ACAERN CC(C)C[C@@H](C)OC(=O)[C@H](N)CO 48632431 574012831 /nfs/dbraw/zinc/01/28/31/574012831.db2.gz IHDGAGPLBICPKR-HTQZYQBOSA-N 0 0 189.255 0.284 10 0 ACAERN Cc1nn(C)cc1[C@@H](C[NH3+])NC1CC1 128035464 574006712 /nfs/dbraw/zinc/00/67/12/574006712.db2.gz MWGXSPFCRMKCQJ-SNVBAGLBSA-N 0 0 194.282 0.480 10 0 ACAERN CCn1cncc1[C@H](O)[C@H]1CCOC1 85185130 574006028 /nfs/dbraw/zinc/00/60/28/574006028.db2.gz YGIHSMFEAHLQPD-WCBMZHEXSA-N 0 0 196.250 0.973 10 0 ACAERN CCCn1cncc1[C@@H]1CC(=O)N1 85187549 574006039 /nfs/dbraw/zinc/00/60/39/574006039.db2.gz OHXQWCJIEQKMAQ-ZETCQYMHSA-N 0 0 179.223 0.854 10 0 ACAERN CC(C)C(=O)Cn1ccn(C)c1=O 87666567 574006057 /nfs/dbraw/zinc/00/60/57/574006057.db2.gz HWMWIKSKBFIFPJ-UHFFFAOYSA-N 0 0 182.223 0.412 10 0 ACAERN Cc1nnc(N2CC(F)(F)C2)o1 585379960 574006061 /nfs/dbraw/zinc/00/60/61/574006061.db2.gz GMQLGFHLFGJCQZ-UHFFFAOYSA-N 0 0 175.138 0.833 10 0 ACAERN CC1(C)C=C[C@H](O)[C@H](O)C1 238239615 574006066 /nfs/dbraw/zinc/00/60/66/574006066.db2.gz 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/nfs/dbraw/zinc/00/67/29/574006729.db2.gz NGEVXEVRDYCVSR-UHFFFAOYSA-N 0 0 172.253 0.189 10 0 ACAERN CCn1cncc1C1=NO[C@@H](CO)C1 85184315 574006325 /nfs/dbraw/zinc/00/63/25/574006325.db2.gz YRRJMFVYXQXWBT-SSDOTTSWSA-N 0 0 195.222 0.388 10 0 ACAERN CCn1ccn(C[C@H](C)O)c1=O 87666651 574006326 /nfs/dbraw/zinc/00/63/26/574006326.db2.gz AINSAVJMBZLHAX-ZETCQYMHSA-N 0 0 170.212 0.051 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccc(F)nc1 104487511 574006328 /nfs/dbraw/zinc/00/63/28/574006328.db2.gz ODRDJGXIZNQYQS-SECBINFHSA-N 0 0 198.197 0.869 10 0 ACAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])cnc1F 104488922 574006397 /nfs/dbraw/zinc/00/63/97/574006397.db2.gz RFZPUAIXKQDNIF-ZETCQYMHSA-N 0 0 198.197 0.484 10 0 ACAERN CC[C@@H](C)NC(=O)c1coc(N)n1 82300339 574006400 /nfs/dbraw/zinc/00/64/00/574006400.db2.gz RDKVFDHGTFBYMQ-RXMQYKEDSA-N 0 0 183.211 0.785 10 0 ACAERN O=S1(=O)CC[C@@H](C/C=C\CO)C1 258199679 574006465 /nfs/dbraw/zinc/00/64/65/574006465.db2.gz NFNTVXJXVYGALE-SLYZXXNYSA-N 0 0 190.264 0.360 10 0 ACAERN CCn1cncc1[C@H]1CNC(=O)O1 85185813 574006504 /nfs/dbraw/zinc/00/65/04/574006504.db2.gz RHMIPWQVXAKSFV-SSDOTTSWSA-N 0 0 181.195 0.684 10 0 ACAERN CCNC(=O)O[C@H](C)[C@@H](C)O 238245633 574006519 /nfs/dbraw/zinc/00/65/19/574006519.db2.gz QECXIQNCHLSWNT-PHDIDXHHSA-N 0 0 161.201 0.502 10 0 ACAERN CCNC(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 238239255 574006530 /nfs/dbraw/zinc/00/65/30/574006530.db2.gz IGSUHYXHPJUEFI-OCAPTIKFSA-N 0 0 196.250 0.912 10 0 ACAERN Cn1cnnc1CN1CC(F)(F)C1 585379758 574006536 /nfs/dbraw/zinc/00/65/36/574006536.db2.gz CAEOLHPGDOYNPV-UHFFFAOYSA-N 0 0 188.181 0.266 10 0 ACAERN CCn1cncc1[C@@H]1CC(=O)N[C@H]1C 85185908 574006557 /nfs/dbraw/zinc/00/65/57/574006557.db2.gz HHUDRUCSCZYHJB-JGVFFNPUSA-N 0 0 193.250 0.895 10 0 ACAERN Nc1c(F)cccc1C[C@H]([NH3+])C(=O)[O-] 104485883 574006591 /nfs/dbraw/zinc/00/65/91/574006591.db2.gz YAWBEOYWQYKLPK-ZETCQYMHSA-N 0 0 198.197 0.362 10 0 ACAERN CCCN(CCC)C(=O)C(N)=S 238240200 574006624 /nfs/dbraw/zinc/00/66/24/574006624.db2.gz 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/nfs/dbraw/zinc/00/91/15/574009115.db2.gz SPNBEVBORHYYMZ-UHFFFAOYSA-N 0 0 154.217 0.427 10 0 ACAERN CC1=CC(=O)N2C=C(C)N[C@@H]2N1 238245991 574009130 /nfs/dbraw/zinc/00/91/30/574009130.db2.gz NGBNXAVPTGMSDP-QMMMGPOBSA-N 0 0 165.196 0.070 10 0 ACAERN CCCNc1c[nH]c(=O)nc1N 238245829 574009137 /nfs/dbraw/zinc/00/91/37/574009137.db2.gz OPDGIVHFSZENKR-UHFFFAOYSA-N 0 0 168.200 0.174 10 0 ACAERN CC(=O)[C@H](N)c1c(F)cncc1F 104491319 574009162 /nfs/dbraw/zinc/00/91/62/574009162.db2.gz SHLWSFVLXKPDDH-QMMMGPOBSA-N 0 0 186.161 0.949 10 0 ACAERN CCOC(=O)C1=C(F)CNCC1 238246086 574009032 /nfs/dbraw/zinc/00/90/32/574009032.db2.gz NXADEDIEPKRRKF-UHFFFAOYSA-N 0 0 173.187 0.766 10 0 ACAERN CCn1cncc1[C@@H]1CNC(=[NH2+])O1 85185802 574009040 /nfs/dbraw/zinc/00/90/40/574009040.db2.gz DDOCCHFXLULKOI-ZETCQYMHSA-N 0 0 180.211 0.289 10 0 ACAERN CC(C)N1C[C@@H]2[C@@H](CO)[C@@H]2C1=O 259272661 574008779 /nfs/dbraw/zinc/00/87/79/574008779.db2.gz LXDFRPAPYPCVAS-BWZBUEFSSA-N 0 0 169.224 0.092 10 0 ACAERN CCn1cncc1[C@@H]1CC(=O)N[C@@H]1C 85185905 574008783 /nfs/dbraw/zinc/00/87/83/574008783.db2.gz HHUDRUCSCZYHJB-HTQZYQBOSA-N 0 0 193.250 0.895 10 0 ACAERN [NH3+][C@H]1COc2cc(C(=O)[O-])c(F)cc21 104491982 574008829 /nfs/dbraw/zinc/00/88/29/574008829.db2.gz GZNDRFWTASNRGC-ZETCQYMHSA-N 0 0 197.165 0.916 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(F)c1N 104492301 574008853 /nfs/dbraw/zinc/00/88/53/574008853.db2.gz AIUFBYQFYNDSND-VIFPVBQESA-N 0 0 198.197 0.666 10 0 ACAERN CC(C)CNC(=O)NC(=O)C1CC1 82339874 574008860 /nfs/dbraw/zinc/00/88/60/574008860.db2.gz HWHXPXJHWYWFSL-UHFFFAOYSA-N 0 0 184.239 0.878 10 0 ACAERN CCN1C[C@@H](CO)CCC1=O 238245814 574008898 /nfs/dbraw/zinc/00/88/98/574008898.db2.gz YCEPTAMHXRULPH-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN OCC[C@H](O)COc1cccc(O)c1 258201382 574008920 /nfs/dbraw/zinc/00/89/20/574008920.db2.gz PPNOZESMSYFENY-VIFPVBQESA-N 0 0 198.218 0.514 10 0 ACAERN O=C1CCN(C[C@H]2CCCS2)C1=O 87669435 574008971 /nfs/dbraw/zinc/00/89/71/574008971.db2.gz 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/nfs/dbraw/zinc/01/00/37/574010037.db2.gz JAMJYJUYJDPQAA-ZCFIWIBFSA-N 0 0 169.228 0.332 10 0 ACAERN C[NH2+]C[C@@H](O)c1ccccc1C(=O)[O-] 258202568 574010042 /nfs/dbraw/zinc/01/00/42/574010042.db2.gz WXHDEVIOSGBFMQ-SECBINFHSA-N 0 0 195.218 0.638 10 0 ACAERN OC1CN(Cc2cncn2C2CC2)C1 85193009 574010045 /nfs/dbraw/zinc/01/00/45/574010045.db2.gz SBKRLUOUQZKHGA-UHFFFAOYSA-N 0 0 193.250 0.395 10 0 ACAERN O=C([O-])[C@@H](C[NH+]1CCNCC1)C1CC1 258465999 574010057 /nfs/dbraw/zinc/01/00/57/574010057.db2.gz YCTFOTXWZRBCEV-VIFPVBQESA-N 0 0 198.266 0.002 10 0 ACAERN CCS(=O)(=O)N1CC(F)(F)C1 585380848 574010089 /nfs/dbraw/zinc/01/00/89/574010089.db2.gz FDFJZZWWFKVWQQ-UHFFFAOYSA-N 0 0 185.195 0.287 10 0 ACAERN CC(=O)[C@H](N)c1cnc(F)c(F)c1 104491295 574010096 /nfs/dbraw/zinc/01/00/96/574010096.db2.gz GOLIYDROZNYWDB-ZETCQYMHSA-N 0 0 186.161 0.949 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cncn1C1CC1 85190619 574010099 /nfs/dbraw/zinc/01/00/99/574010099.db2.gz FQSLPEYFUSRFPV-ZETCQYMHSA-N 0 0 181.195 0.302 10 0 ACAERN COCSCCO 82343592 574010103 /nfs/dbraw/zinc/01/01/03/574010103.db2.gz NICRMWAHJSEUQU-UHFFFAOYSA-N 0 0 122.189 0.316 10 0 ACAERN CC(=O)[C@H](O)c1cc[nH]c1 259271980 574010121 /nfs/dbraw/zinc/01/01/21/574010121.db2.gz VEOOGDOXGXLDIW-ZETCQYMHSA-N 0 0 139.154 0.637 10 0 ACAERN N=C1N[C@@H](c2cncn2C2CC2)CO1 85191249 574010122 /nfs/dbraw/zinc/01/01/22/574010122.db2.gz LOAXNCAYUNPLAS-SSDOTTSWSA-N 0 0 192.222 0.604 10 0 ACAERN Cc1nc(F)ccc1C[C@H]([NH3+])C(=O)[O-] 104490683 574010144 /nfs/dbraw/zinc/01/01/44/574010144.db2.gz XNAWFZLBPKWJPO-ZETCQYMHSA-N 0 0 198.197 0.484 10 0 ACAERN NNCc1cncn1C1CC1 85190617 574010149 /nfs/dbraw/zinc/01/01/49/574010149.db2.gz SZDGLSUBURRLRU-UHFFFAOYSA-N 0 0 152.201 0.181 10 0 ACAERN Nc1nc(C[C@H]2CCCOC2)no1 258202038 574010152 /nfs/dbraw/zinc/01/01/52/574010152.db2.gz ZFSZHRNSEYKNFC-ZCFIWIBFSA-N 0 0 183.211 0.621 10 0 ACAERN N[C@@H](C[NH3+])c1csc(C(=O)[O-])c1 104489552 574010153 /nfs/dbraw/zinc/01/01/53/574010153.db2.gz RCJDPLYRLGUKGV-YFKPBYRVSA-N 0 0 186.236 0.405 10 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0.617 10 0 ACAERN N[C@H](C[NH3+])c1csc(C(=O)[O-])c1 104489547 574010417 /nfs/dbraw/zinc/01/04/17/574010417.db2.gz RCJDPLYRLGUKGV-RXMQYKEDSA-N 0 0 186.236 0.405 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)N1CCC(O)CC1 689879825 574010421 /nfs/dbraw/zinc/01/04/21/574010421.db2.gz ABIATKPYQNKISV-DTWKUNHWSA-N 0 0 199.250 0.005 10 0 ACAERN CC1=CN(CCO)CCO1 238245939 574010431 /nfs/dbraw/zinc/01/04/31/574010431.db2.gz UGPNKSVKQPZNFS-UHFFFAOYSA-N 0 0 143.186 0.172 10 0 ACAERN O=S(=O)(C1CC1)N1CC(F)(F)C1 585380979 574010440 /nfs/dbraw/zinc/01/04/40/574010440.db2.gz IUIPGXWHOFBKEQ-UHFFFAOYSA-N 0 0 197.206 0.430 10 0 ACAERN CC(C)NC(=O)NC(=O)C1CC1 82339856 574010444 /nfs/dbraw/zinc/01/04/44/574010444.db2.gz FYMHWBKOXVQSDZ-UHFFFAOYSA-N 0 0 170.212 0.631 10 0 ACAERN CCOC(=O)C1=C(N)CCSC1 238246267 574010449 /nfs/dbraw/zinc/01/04/49/574010449.db2.gz LCRSLOQOHJDVQF-UHFFFAOYSA-N 0 0 187.264 0.899 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccc(C(=O)[O-])o1 104494120 574010451 /nfs/dbraw/zinc/01/04/51/574010451.db2.gz 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/nfs/dbraw/zinc/01/27/83/574012783.db2.gz AONJYIUUPUMFRT-SNVBAGLBSA-N 0 0 197.209 0.907 10 0 ACAERN O[C@@]1(C(F)F)CCCOC1 87687081 574012440 /nfs/dbraw/zinc/01/24/40/574012440.db2.gz KCGBCJJVRTUVOJ-LURJTMIESA-N 0 0 152.140 0.793 10 0 ACAERN N[C@@H](CCO)C(=O)OC1CCCC1 48632322 574012456 /nfs/dbraw/zinc/01/24/56/574012456.db2.gz LQMFDGWUQKALDE-QMMMGPOBSA-N 0 0 187.239 0.182 10 0 ACAERN O[C@@H](C(F)F)[C@@H]1CCOC1 87686962 574012459 /nfs/dbraw/zinc/01/24/59/574012459.db2.gz VVYCCBMCOAPDKF-RFZPGFLSSA-N 0 0 152.140 0.649 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1C[NH+]1CCCC1 217666440 574012470 /nfs/dbraw/zinc/01/24/70/574012470.db2.gz DLDJNNAVSQAMAG-JGVFFNPUSA-N 0 0 169.224 0.803 10 0 ACAERN CC(=O)[C@@H](N)c1ncc(Cl)cc1N 104495474 574012501 /nfs/dbraw/zinc/01/25/01/574012501.db2.gz GEHZFWFGYOGQAX-SSDOTTSWSA-N 0 0 199.641 0.906 10 0 ACAERN O=C1N[C@@H](c2cncn2C2CC2)CO1 85191252 574012502 /nfs/dbraw/zinc/01/25/02/574012502.db2.gz DKMXYKHHKGMRHT-SSDOTTSWSA-N 0 0 193.206 0.999 10 0 ACAERN CC(C)CCOC(=O)[C@H](N)CCO 48636298 574012522 /nfs/dbraw/zinc/01/25/22/574012522.db2.gz UMUZAZWSSYMWSF-MRVPVSSYSA-N 0 0 189.255 0.285 10 0 ACAERN CCOC(=O)c1conc1C=O 259593073 574012525 /nfs/dbraw/zinc/01/25/25/574012525.db2.gz CEBNPIOLJXHTNZ-UHFFFAOYSA-N 0 0 169.136 0.664 10 0 ACAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])cnc1F 104496411 574012536 /nfs/dbraw/zinc/01/25/36/574012536.db2.gz RFZPUAIXKQDNIF-SSDOTTSWSA-N 0 0 198.197 0.484 10 0 ACAERN CC(C)C[C@@H](C)OC(=O)CN 48632461 574012550 /nfs/dbraw/zinc/01/25/50/574012550.db2.gz HQQQYIXQACVVOW-SSDOTTSWSA-N 0 0 159.229 0.923 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(C(=O)[O-])s1 104496870 574012552 /nfs/dbraw/zinc/01/25/52/574012552.db2.gz MPDVZKPSGUSOJP-BYPYZUCNSA-N 0 0 187.220 0.438 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(F)c(CO)c1 104497327 574012559 /nfs/dbraw/zinc/01/25/59/574012559.db2.gz YAFWFJCKQLOYGO-SNVBAGLBSA-N 0 0 197.209 0.907 10 0 ACAERN Cc1cc([C@](C)([NH3+])C(=O)[O-])cnc1F 104496400 574012567 /nfs/dbraw/zinc/01/25/67/574012567.db2.gz VDTQBLQRWIIQCV-VIFPVBQESA-N 0 0 198.197 0.788 10 0 ACAERN COC[C@](C)(O)C(F)F 87686820 574012581 /nfs/dbraw/zinc/01/25/81/574012581.db2.gz AHIUDNZCBBDIRB-YFKPBYRVSA-N 0 0 140.129 0.649 10 0 ACAERN Cc1nc(F)ccc1[C@](C)([NH3+])C(=O)[O-] 104496418 574012583 /nfs/dbraw/zinc/01/25/83/574012583.db2.gz PQJLGAIIBAHONM-VIFPVBQESA-N 0 0 198.197 0.788 10 0 ACAERN C[C@H](N)C(=O)OC[C@H]1CCCCO1 48632818 574012609 /nfs/dbraw/zinc/01/26/09/574012609.db2.gz IATQNBBUTWITLG-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN O=Cc1cncn1C[C@H]1COCCO1 85194295 574012612 /nfs/dbraw/zinc/01/26/12/574012612.db2.gz XOCQWRPOWHPOBN-VIFPVBQESA-N 0 0 196.206 0.111 10 0 ACAERN CCCO[C@@H]1OCCC[C@@H]1O 238247844 574012772 /nfs/dbraw/zinc/01/27/72/574012772.db2.gz XQWQIVGEXQVEKI-JGVFFNPUSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1CC(C(F)F)C1 585382908 574012639 /nfs/dbraw/zinc/01/26/39/574012639.db2.gz RURJIENYTZIYKY-SCSAIBSYSA-N 0 0 179.166 0.656 10 0 ACAERN NC(N)c1ccc2[nH]cnc2c1 259273792 574012648 /nfs/dbraw/zinc/01/26/48/574012648.db2.gz IYXKZLNHBCADHC-UHFFFAOYSA-N 0 0 162.196 0.479 10 0 ACAERN COC(=O)c1nnc2o[nH]cc1-2 259592889 574012685 /nfs/dbraw/zinc/01/26/85/574012685.db2.gz CCFIDQVMNDNHQJ-UHFFFAOYSA-N 0 0 167.124 0.338 10 0 ACAERN CC(C)C[C@H](C)OC(=O)[C@@H](N)CO 48632434 574012689 /nfs/dbraw/zinc/01/26/89/574012689.db2.gz IHDGAGPLBICPKR-YUMQZZPRSA-N 0 0 189.255 0.284 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccsc1CO 104498055 574012712 /nfs/dbraw/zinc/01/27/12/574012712.db2.gz PDSLRJPOMSOVQQ-ZCFIWIBFSA-N 0 0 187.220 0.325 10 0 ACAERN COC(=O)[C@@](C)(O)c1ccc(C)n1C 259592722 574012727 /nfs/dbraw/zinc/01/27/27/574012727.db2.gz GCBBPRXKLOLFBG-JTQLQIEISA-N 0 0 197.234 0.714 10 0 ACAERN COC(=O)N[C@H](C)CCO 123375531 574012733 /nfs/dbraw/zinc/01/27/33/574012733.db2.gz SXIHALMUNQKHQE-RXMQYKEDSA-N 0 0 147.174 0.113 10 0 ACAERN Cn1cncc1[C@H](O)C(F)F 87687215 574012739 /nfs/dbraw/zinc/01/27/39/574012739.db2.gz XWXAFMDAZNBXNA-YFKPBYRVSA-N 0 0 162.139 0.719 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccc(C(=O)[O-])o1 104496749 574012749 /nfs/dbraw/zinc/01/27/49/574012749.db2.gz WECFSUNADYQRRD-CLZZGJSISA-N 0 0 185.179 0.358 10 0 ACAERN CC1(C)C[C@H](CCO)C(=O)O1 238247677 574014269 /nfs/dbraw/zinc/01/42/69/574014269.db2.gz CIRWWPMFZIABDS-LURJTMIESA-N 0 0 158.197 0.711 10 0 ACAERN OCc1cncn1CC1CCOCC1 85215860 574014213 /nfs/dbraw/zinc/01/42/13/574014213.db2.gz WVHGHOZPRJSQHP-UHFFFAOYSA-N 0 0 196.250 0.802 10 0 ACAERN [NH3+][C@H](CO)c1cscc1C(=O)[O-] 104498012 574014233 /nfs/dbraw/zinc/01/42/33/574014233.db2.gz NYZAKPNGNOIVBJ-ZCFIWIBFSA-N 0 0 187.220 0.438 10 0 ACAERN CC1([C@H]2CC(=O)C[C@@H]2O)OCCO1 238240481 574013587 /nfs/dbraw/zinc/01/35/87/574013587.db2.gz QFVHCWGJKSTUEX-YUMQZZPRSA-N 0 0 186.207 0.089 10 0 ACAERN C[C@](N)(c1cnccn1)C(F)F 87688176 574013593 /nfs/dbraw/zinc/01/35/93/574013593.db2.gz BQCYHHRGMUUSOV-ZETCQYMHSA-N 0 0 173.166 0.916 10 0 ACAERN CCn1cncc1CN1CC(O)C1 85192460 574013599 /nfs/dbraw/zinc/01/35/99/574013599.db2.gz LGNIBBFAVGBKOJ-UHFFFAOYSA-N 0 0 181.239 0.080 10 0 ACAERN CCONCc1cncn1C 85191502 574013616 /nfs/dbraw/zinc/01/36/16/574013616.db2.gz JKZIYBUPDUMFPB-UHFFFAOYSA-N 0 0 155.201 0.461 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cccnc1F 104497534 574013634 /nfs/dbraw/zinc/01/36/34/574013634.db2.gz ZVZQCJIGOZFFGS-VIFPVBQESA-N 0 0 198.197 0.869 10 0 ACAERN Cc1ccn(Cc2cncn2C)n1 85192004 574013635 /nfs/dbraw/zinc/01/36/35/574013635.db2.gz CYJWSMFZDBKJJP-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN C[C@H](O)[C@H](N)C(=O)OC1CCCC1 48632227 574013640 /nfs/dbraw/zinc/01/36/40/574013640.db2.gz VLZSAQRJEBBABP-XPUUQOCRSA-N 0 0 187.239 0.180 10 0 ACAERN Cn1cncc1[C@H](N)C(F)F 87688322 574013647 /nfs/dbraw/zinc/01/36/47/574013647.db2.gz AKFLPUFLHVSEJY-YFKPBYRVSA-N 0 0 161.155 0.685 10 0 ACAERN O=C([C@@H]1CCOC1)N1CC(CF)C1 585381584 574013651 /nfs/dbraw/zinc/01/36/51/574013651.db2.gz QHRRNAMGTJIKPF-MRVPVSSYSA-N 0 0 187.214 0.451 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1c(F)cncc1F 104496936 574013695 /nfs/dbraw/zinc/01/36/95/574013695.db2.gz NEGDJDUDOMFRTC-ZCFIWIBFSA-N 0 0 188.133 0.444 10 0 ACAERN CC1=CC[C@@](O)(C(=O)CO)C1 238240418 574014242 /nfs/dbraw/zinc/01/42/42/574014242.db2.gz KFZCLMZIIARNFC-QMMMGPOBSA-N 0 0 156.181 0.019 10 0 ACAERN CC(=O)[C@H](N)c1cc(CO)ccc1F 104497333 574013703 /nfs/dbraw/zinc/01/37/03/574013703.db2.gz UABPDEOJBNAURI-JTQLQIEISA-N 0 0 197.209 0.907 10 0 ACAERN CCS(=O)(=O)N1CC(C(F)F)C1 585382115 574013711 /nfs/dbraw/zinc/01/37/11/574013711.db2.gz CBKQZUXUGCFPSB-UHFFFAOYSA-N 0 0 199.222 0.533 10 0 ACAERN CONCc1cnc2cc(C)nn2c1 111363611 574013720 /nfs/dbraw/zinc/01/37/20/574013720.db2.gz POSHJTDFBVUAKT-UHFFFAOYSA-N 0 0 192.222 0.689 10 0 ACAERN CN[C@](C)(COC)C(F)F 87688776 574013722 /nfs/dbraw/zinc/01/37/22/574013722.db2.gz JZMBYWHVKSYVEP-ZCFIWIBFSA-N 0 0 153.172 0.876 10 0 ACAERN CC(C)C[C@H](C)OC(=O)CN 48632462 574013730 /nfs/dbraw/zinc/01/37/30/574013730.db2.gz HQQQYIXQACVVOW-ZETCQYMHSA-N 0 0 159.229 0.923 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1c(F)cncc1F 104496931 574013732 /nfs/dbraw/zinc/01/37/32/574013732.db2.gz NEGDJDUDOMFRTC-LURJTMIESA-N 0 0 188.133 0.444 10 0 ACAERN COCCCc1n[nH]cc1N 259272888 574013745 /nfs/dbraw/zinc/01/37/45/574013745.db2.gz PDRFNIBHDOPEOY-UHFFFAOYSA-N 0 0 155.201 0.571 10 0 ACAERN [NH3+][C@H](CO)c1ccc(C(=O)[O-])s1 104496867 574013751 /nfs/dbraw/zinc/01/37/51/574013751.db2.gz MPDVZKPSGUSOJP-SCSAIBSYSA-N 0 0 187.220 0.438 10 0 ACAERN [NH3+][C@@H](CO)c1ccsc1C(=O)[O-] 104496861 574013775 /nfs/dbraw/zinc/01/37/75/574013775.db2.gz DLRFJJQKCYCLIN-YFKPBYRVSA-N 0 0 187.220 0.438 10 0 ACAERN Cc1cc(F)ncc1[C@@](C)([NH3+])C(=O)[O-] 104495141 574013779 /nfs/dbraw/zinc/01/37/79/574013779.db2.gz SAKMOFOMHZEQQX-SECBINFHSA-N 0 0 198.197 0.788 10 0 ACAERN N[C@]1(C(F)F)CCCS(=O)(=O)C1 87688334 574013827 /nfs/dbraw/zinc/01/38/27/574013827.db2.gz ZYCNQLINJOFIDH-ZCFIWIBFSA-N 0 0 199.222 0.158 10 0 ACAERN CN1C(=O)c2ccccc2N(C)[C@H]1O 224785800 574013876 /nfs/dbraw/zinc/01/38/76/574013876.db2.gz VMEUEHRUOUOPBT-SNVBAGLBSA-N 0 0 192.218 0.484 10 0 ACAERN Cc1nnc(CN2CC(CF)C2)o1 585381792 574013894 /nfs/dbraw/zinc/01/38/94/574013894.db2.gz ZIGGMONQPGVYLU-UHFFFAOYSA-N 0 0 185.202 0.779 10 0 ACAERN COC(=O)[C@@H](N)Cn1cc(C)cc1C 259592881 574013902 /nfs/dbraw/zinc/01/39/02/574013902.db2.gz CCENSTLHNXBKNM-VIFPVBQESA-N 0 0 196.250 0.605 10 0 ACAERN CC(=O)[C@H](N)c1cc(Cl)cnc1N 104495479 574013904 /nfs/dbraw/zinc/01/39/04/574013904.db2.gz OBZNUDGOUHYCMQ-ZETCQYMHSA-N 0 0 199.641 0.906 10 0 ACAERN COC(=O)[C@H](N)Cn1cc(C)cc1C 259592877 574013929 /nfs/dbraw/zinc/01/39/29/574013929.db2.gz CCENSTLHNXBKNM-SECBINFHSA-N 0 0 196.250 0.605 10 0 ACAERN Cn1cncc1[C@@H](N)C(F)F 87688323 574013930 /nfs/dbraw/zinc/01/39/30/574013930.db2.gz AKFLPUFLHVSEJY-RXMQYKEDSA-N 0 0 161.155 0.685 10 0 ACAERN CC(C)C[C@H](C)OC(=O)[C@H](N)CO 48632432 574013943 /nfs/dbraw/zinc/01/39/43/574013943.db2.gz IHDGAGPLBICPKR-JGVFFNPUSA-N 0 0 189.255 0.284 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc(F)nc1F 104496926 574013971 /nfs/dbraw/zinc/01/39/71/574013971.db2.gz MDVCJPAUTDCIKH-RXMQYKEDSA-N 0 0 188.133 0.444 10 0 ACAERN [NH3+][C@@H]1COc2c1ccc(C(=O)[O-])c2F 104496170 574014176 /nfs/dbraw/zinc/01/41/76/574014176.db2.gz GJGSWOPYZPJGJE-ZCFIWIBFSA-N 0 0 197.165 0.916 10 0 ACAERN C[C@H]1C[C@@H]1n1cncc1CO 85215712 574014022 /nfs/dbraw/zinc/01/40/22/574014022.db2.gz BMFCWAFOTCJCFT-XPUUQOCRSA-N 0 0 152.197 0.956 10 0 ACAERN Cc1nc(F)ccc1[C@@](C)([NH3+])C(=O)[O-] 104496424 574014025 /nfs/dbraw/zinc/01/40/25/574014025.db2.gz PQJLGAIIBAHONM-SECBINFHSA-N 0 0 198.197 0.788 10 0 ACAERN O=C=CBr 111350229 574014105 /nfs/dbraw/zinc/01/41/05/574014105.db2.gz UYNIELWVDAGYCZ-UHFFFAOYSA-N 0 0 120.933 0.727 10 0 ACAERN COC(=O)[C@](C)(O)C=C(C)C 85229544 574014110 /nfs/dbraw/zinc/01/41/10/574014110.db2.gz ULMRGCHNWGHDHC-MRVPVSSYSA-N 0 0 158.197 0.877 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnc(F)c(F)c1 104496914 574014184 /nfs/dbraw/zinc/01/41/84/574014184.db2.gz DJDNHGJLWOGNJI-RXMQYKEDSA-N 0 0 188.133 0.444 10 0 ACAERN OCc1cncn1C[C@@H]1CCOC1 85215745 574014136 /nfs/dbraw/zinc/01/41/36/574014136.db2.gz QEFVOZIRLWDIHZ-QMMMGPOBSA-N 0 0 182.223 0.412 10 0 ACAERN CN[C@@H](c1cncn1C)C(F)F 87688782 574014155 /nfs/dbraw/zinc/01/41/55/574014155.db2.gz MCACVNZXTPHQRE-LURJTMIESA-N 0 0 175.182 0.946 10 0 ACAERN CC(C)COC(=O)Cn1cnc(N)n1 48671353 574016160 /nfs/dbraw/zinc/01/61/60/574016160.db2.gz GJSDODWSXABBRL-UHFFFAOYSA-N 0 0 198.226 0.060 10 0 ACAERN CCNC(=O)N1CC(C(F)F)C1 585382687 574015520 /nfs/dbraw/zinc/01/55/20/574015520.db2.gz OBPZYASIRPUHSV-UHFFFAOYSA-N 0 0 178.182 0.913 10 0 ACAERN CCCNC(=O)c1nnc(N)s1 87696870 574019186 /nfs/dbraw/zinc/01/91/86/574019186.db2.gz CXJVDBBQLUUYSB-UHFFFAOYSA-N 0 0 186.240 0.260 10 0 ACAERN O=C1CCC[C@@H](n2ncccc2=O)C1 585384552 574016140 /nfs/dbraw/zinc/01/61/40/574016140.db2.gz QZIQFARRAKXHNY-MRVPVSSYSA-N 0 0 192.218 0.928 10 0 ACAERN C[C@@](O)(CO)CNc1ccccc1N 85252738 574019333 /nfs/dbraw/zinc/01/93/33/574019333.db2.gz HBXHKJUJVBBZCO-JTQLQIEISA-N 0 0 196.250 0.424 10 0 ACAERN COC(=O)[C@H]1c2n[nH]cc2CCN1C 259593187 574015131 /nfs/dbraw/zinc/01/51/31/574015131.db2.gz CEZZJBDVPPYTSK-MRVPVSSYSA-N 0 0 195.222 0.112 10 0 ACAERN COCCCOC(=O)CNC1CC1 48631963 574015146 /nfs/dbraw/zinc/01/51/46/574015146.db2.gz GCOYDHOZIJPBRD-UHFFFAOYSA-N 0 0 187.239 0.318 10 0 ACAERN C[C@@](N)(c1cnccn1)C(F)F 87688175 574015449 /nfs/dbraw/zinc/01/54/49/574015449.db2.gz BQCYHHRGMUUSOV-SSDOTTSWSA-N 0 0 173.166 0.916 10 0 ACAERN Cc1cc(F)ncc1[C@](C)([NH3+])C(=O)[O-] 104495137 574015166 /nfs/dbraw/zinc/01/51/66/574015166.db2.gz SAKMOFOMHZEQQX-VIFPVBQESA-N 0 0 198.197 0.788 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccsc1CO 104498048 574015187 /nfs/dbraw/zinc/01/51/87/574015187.db2.gz PDSLRJPOMSOVQQ-LURJTMIESA-N 0 0 187.220 0.325 10 0 ACAERN Cc1cc([C@@](C)([NH3+])C(=O)[O-])cnc1F 104496405 574015192 /nfs/dbraw/zinc/01/51/92/574015192.db2.gz VDTQBLQRWIIQCV-SECBINFHSA-N 0 0 198.197 0.788 10 0 ACAERN CC[C@H]1COC[C@H]1[NH2+]CCC(=O)[O-] 687975192 574015195 /nfs/dbraw/zinc/01/51/95/574015195.db2.gz QTNGSLKFHHQPQA-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN Cc1nnc(N2CC(CF)C2)o1 585381616 574015198 /nfs/dbraw/zinc/01/51/98/574015198.db2.gz RLHDQGXJGZEIFM-UHFFFAOYSA-N 0 0 171.175 0.784 10 0 ACAERN CN[C@@]1(C(F)F)CCOC1 87688397 574015199 /nfs/dbraw/zinc/01/51/99/574015199.db2.gz ITRYULLZOFLUJU-LURJTMIESA-N 0 0 151.156 0.630 10 0 ACAERN COCc1cc(CO)no1 85222283 574015203 /nfs/dbraw/zinc/01/52/03/574015203.db2.gz CTVKFHLSTYWQLY-UHFFFAOYSA-N 0 0 143.142 0.313 10 0 ACAERN Cn1ccnc(N2CC(CF)C2)c1=O 585381573 574015206 /nfs/dbraw/zinc/01/52/06/574015206.db2.gz QBAUHLMYOQVUMF-UHFFFAOYSA-N 0 0 197.213 0.186 10 0 ACAERN CC[C@H]1COC[C@@H]1[NH2+]CCC(=O)[O-] 687975199 574015215 /nfs/dbraw/zinc/01/52/15/574015215.db2.gz QTNGSLKFHHQPQA-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 ACAERN CC1([C@H]2CC(=O)C[C@H]2O)OCCO1 238240494 574015239 /nfs/dbraw/zinc/01/52/39/574015239.db2.gz QFVHCWGJKSTUEX-JGVFFNPUSA-N 0 0 186.207 0.089 10 0 ACAERN CO[C@H](C)C[C@H](O)c1nccn1C 128069967 574015242 /nfs/dbraw/zinc/01/52/42/574015242.db2.gz AWLKTWWTFDNZMI-SFYZADRCSA-N 0 0 184.239 0.879 10 0 ACAERN C[C@H]1C[C@H]1n1cncc1CO 85215716 574015286 /nfs/dbraw/zinc/01/52/86/574015286.db2.gz BMFCWAFOTCJCFT-POYBYMJQSA-N 0 0 152.197 0.956 10 0 ACAERN Cc1c([C@H](N)C(F)F)cnn1C 87687930 574015288 /nfs/dbraw/zinc/01/52/88/574015288.db2.gz BWJRHKAMHDQUCD-LURJTMIESA-N 0 0 175.182 0.993 10 0 ACAERN CC(C)COC(=O)CNC1CC1 48634898 574015292 /nfs/dbraw/zinc/01/52/92/574015292.db2.gz PEIQURUMBLPVFD-UHFFFAOYSA-N 0 0 171.240 0.938 10 0 ACAERN CNCC(=O)OCCOC(C)C 48637667 574016192 /nfs/dbraw/zinc/01/61/92/574016192.db2.gz XYZMRKTUNVQSOD-UHFFFAOYSA-N 0 0 175.228 0.174 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cc(C)on1 85222104 574015349 /nfs/dbraw/zinc/01/53/49/574015349.db2.gz MFMXDYBOQIOERK-ZCFIWIBFSA-N 0 0 196.206 0.690 10 0 ACAERN C/C=C\c1nnc([C@H](N)[C@@H](C)O)o1 393603969 574015365 /nfs/dbraw/zinc/01/53/65/574015365.db2.gz XGSHNUJTDJFFTB-UYPIMSBPSA-N 0 0 183.211 0.483 10 0 ACAERN CO[C@H](C)CNc1cn[nH]c(=O)c1 224791567 574015380 /nfs/dbraw/zinc/01/53/80/574015380.db2.gz BJVKHUCMZNEVMV-ZCFIWIBFSA-N 0 0 183.211 0.217 10 0 ACAERN C[C@@](O)(c1cnccn1)C(F)F 87687857 574015424 /nfs/dbraw/zinc/01/54/24/574015424.db2.gz QRWGIAPDXCLABH-SSDOTTSWSA-N 0 0 174.150 0.949 10 0 ACAERN CNCC(=O)OC[C@@H]1CCCCO1 48632849 574015444 /nfs/dbraw/zinc/01/54/44/574015444.db2.gz HZZAQPAOPLDXRK-QMMMGPOBSA-N 0 0 187.239 0.318 10 0 ACAERN CC(C)C[C@](C)(O)CNC=O 85229587 574016197 /nfs/dbraw/zinc/01/61/97/574016197.db2.gz KKRBYOGCQLXJRG-QMMMGPOBSA-N 0 0 159.229 0.530 10 0 ACAERN C[C@@H]1C[C@H]1n1cncc1CO 85215713 574015451 /nfs/dbraw/zinc/01/54/51/574015451.db2.gz BMFCWAFOTCJCFT-HTRCEHHLSA-N 0 0 152.197 0.956 10 0 ACAERN CNCC(=O)OCCC(C)C 48636076 574015473 /nfs/dbraw/zinc/01/54/73/574015473.db2.gz MIIYTSRYVZEAJP-UHFFFAOYSA-N 0 0 159.229 0.795 10 0 ACAERN OCc1cncn1C[C@H]1CCCOC1 85200641 574015477 /nfs/dbraw/zinc/01/54/77/574015477.db2.gz GGBOQEOZUTWEHC-SECBINFHSA-N 0 0 196.250 0.802 10 0 ACAERN CC(C)CCOC(=O)[C@@H](N)[C@@H](C)O 48636009 574015501 /nfs/dbraw/zinc/01/55/01/574015501.db2.gz UHWYTDXDQMRAPW-SFYZADRCSA-N 0 0 189.255 0.284 10 0 ACAERN N[C@H](CCO)C(=O)OC1CCCC1 48632321 574015515 /nfs/dbraw/zinc/01/55/15/574015515.db2.gz LQMFDGWUQKALDE-MRVPVSSYSA-N 0 0 187.239 0.182 10 0 ACAERN NC1(C(F)F)CCS(=O)(=O)CC1 87688210 574015551 /nfs/dbraw/zinc/01/55/51/574015551.db2.gz KBSZNPFYQATBNX-UHFFFAOYSA-N 0 0 199.222 0.158 10 0 ACAERN FCC1CN(c2nncs2)C1 585381626 574015595 /nfs/dbraw/zinc/01/55/95/574015595.db2.gz RSLUKVWFVDIQMS-UHFFFAOYSA-N 0 0 173.216 0.944 10 0 ACAERN Nc1ccc([C@H]([NH3+])CC(=O)[O-])cc1F 104499881 574015614 /nfs/dbraw/zinc/01/56/14/574015614.db2.gz KEJPQJBPHFOLKH-MRVPVSSYSA-N 0 0 198.197 0.882 10 0 ACAERN CN[C@@]1(C(F)F)CCS(=O)(=O)C1 87688548 574015695 /nfs/dbraw/zinc/01/56/95/574015695.db2.gz VCVOWTIQWIXCBZ-LURJTMIESA-N 0 0 199.222 0.028 10 0 ACAERN CC(C)=C[C@](C)(O)C(N)=O 85229547 574015714 /nfs/dbraw/zinc/01/57/14/574015714.db2.gz UBBGCCNRZDDSJN-ZETCQYMHSA-N 0 0 143.186 0.189 10 0 ACAERN 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/nfs/dbraw/zinc/01/93/79/574019379.db2.gz JLBWKFSDFFIGRL-QMMMGPOBSA-N 0 0 182.223 0.155 10 0 ACAERN Cc1ccc(N)cc1NC[C@H](O)CO 85246976 574019385 /nfs/dbraw/zinc/01/93/85/574019385.db2.gz BGPPUZJHTZZXRZ-VIFPVBQESA-N 0 0 196.250 0.342 10 0 ACAERN O=c1ccncn1[C@H]1CCCC[C@@H]1O 585385335 574019389 /nfs/dbraw/zinc/01/93/89/574019389.db2.gz YFHAKVRPSUSQTR-IUCAKERBSA-N 0 0 194.234 0.719 10 0 ACAERN CS/C=C/[C@@H]([NH3+])C(=O)[O-] 111453402 574019396 /nfs/dbraw/zinc/01/93/96/574019396.db2.gz NWWQPYHAEPXBOB-FSSWKIGTSA-N 0 0 147.199 0.275 10 0 ACAERN Cc1cc(=O)n([C@H]2COC(=O)C2)cn1 585385374 574019409 /nfs/dbraw/zinc/01/94/09/574019409.db2.gz ZCMCHYLHCSUXBW-SSDOTTSWSA-N 0 0 194.190 0.040 10 0 ACAERN O=c1ccncn1[C@@H]1CCCC[C@H]1O 585385336 574019412 /nfs/dbraw/zinc/01/94/12/574019412.db2.gz YFHAKVRPSUSQTR-RKDXNWHRSA-N 0 0 194.234 0.719 10 0 ACAERN Nc1ccccc1NC[C@H](O)CO 85246811 574019426 /nfs/dbraw/zinc/01/94/26/574019426.db2.gz WXNKUGVPWIKSJR-ZETCQYMHSA-N 0 0 182.223 0.034 10 0 ACAERN Cc1ccc(=O)n([C@H]2CCC(=O)C2)n1 585383759 574019431 /nfs/dbraw/zinc/01/94/31/574019431.db2.gz FCZMLDNIORJYQJ-QMMMGPOBSA-N 0 0 192.218 0.846 10 0 ACAERN F[C@@H]1OCCC[C@H]1NCc1c[nH]cn1 585383743 574019434 /nfs/dbraw/zinc/01/94/34/574019434.db2.gz DMSZXTSQQGYVGL-RKDXNWHRSA-N 0 0 199.229 0.974 10 0 ACAERN O=C1CCC[C@H](n2cnccc2=O)C1 585385378 574019439 /nfs/dbraw/zinc/01/94/39/574019439.db2.gz ZDYYSSXXXNUJJD-QMMMGPOBSA-N 0 0 192.218 0.928 10 0 ACAERN Cc1cncn([C@H]2CCOC2)c1=O 585385311 574019447 /nfs/dbraw/zinc/01/94/47/574019447.db2.gz WUUQZKYDPOWPKY-QMMMGPOBSA-N 0 0 180.207 0.513 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cc(O)cc(F)c1 104504219 574019452 /nfs/dbraw/zinc/01/94/52/574019452.db2.gz YVWBPSCVSVYMJO-SSDOTTSWSA-N 0 0 185.154 0.616 10 0 ACAERN COC(=O)[C@H](C)Nc1cn[nH]c1 85230865 574019457 /nfs/dbraw/zinc/01/94/57/574019457.db2.gz CONNYZIXXFWRHL-YFKPBYRVSA-N 0 0 169.184 0.383 10 0 ACAERN Cc1cncn([C@@H]2CCOC2)c1=O 585385310 574019471 /nfs/dbraw/zinc/01/94/71/574019471.db2.gz 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/nfs/dbraw/zinc/02/12/97/574021297.db2.gz MAGVEWXJRBDLAV-ZCFIWIBFSA-N 0 0 150.181 0.914 10 0 ACAERN O=C1CCCC[C@@H]1n1cnccc1=O 585385308 574021044 /nfs/dbraw/zinc/02/10/44/574021044.db2.gz WTYQKXRJIJGYII-QMMMGPOBSA-N 0 0 192.218 0.928 10 0 ACAERN Cc1cc(=O)n(CCO)c(C2CC2)n1 585385279 574021095 /nfs/dbraw/zinc/02/10/95/574021095.db2.gz VUDFJTGBSXQIOL-UHFFFAOYSA-N 0 0 194.234 0.421 10 0 ACAERN CC[C@@H]1C[C@H]2C[C@H]2C(=O)N1 258524260 574021107 /nfs/dbraw/zinc/02/11/07/574021107.db2.gz MQNPEXJALIBVHW-RRKCRQDMSA-N 0 0 139.198 0.921 10 0 ACAERN O=c1cc2c(nn1C1CC1)CCOC2 585385313 574021144 /nfs/dbraw/zinc/02/11/44/574021144.db2.gz WYCGMESHRAXUNB-UHFFFAOYSA-N 0 0 192.218 0.651 10 0 ACAERN Cn1cnnc1CN[C@H]1CCC[C@H]1F 585385994 574021156 /nfs/dbraw/zinc/02/11/56/574021156.db2.gz NXFYWIIYTUVXOW-SFYZADRCSA-N 0 0 198.245 0.795 10 0 ACAERN O=C1CCCC[C@H]1n1cnccc1=O 585385307 574021175 /nfs/dbraw/zinc/02/11/75/574021175.db2.gz WTYQKXRJIJGYII-MRVPVSSYSA-N 0 0 192.218 0.928 10 0 ACAERN O=C1O[C@H]2CCO[C@@H]1C2 104514713 574021250 /nfs/dbraw/zinc/02/12/50/574021250.db2.gz WTAHXCRHSVUQDQ-CRCLSJGQSA-N 0 0 128.127 0.091 10 0 ACAERN CO[C@H]1C[N@@H+](C2CC2)C[C@H]1C(=O)[O-] 690096535 574022163 /nfs/dbraw/zinc/02/21/63/574022163.db2.gz UTCMSYQSSIDCIE-SFYZADRCSA-N 0 0 185.223 0.180 10 0 ACAERN CC(C)(O)CNc1cccc(N)[nH+]1 87726472 574022177 /nfs/dbraw/zinc/02/21/77/574022177.db2.gz CMBVMKOZZICUFE-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN [NH3+][C@@H](CC1(C2CCC2)COC1)C(=O)[O-] 259277223 574023455 /nfs/dbraw/zinc/02/34/55/574023455.db2.gz PBLDCOFHUNKKGT-QMMMGPOBSA-N 0 0 199.250 0.605 10 0 ACAERN OCc1ccc([C@@H]2COCCN2)cn1 104512496 574023467 /nfs/dbraw/zinc/02/34/67/574023467.db2.gz XTINFQZIVZKYHV-JTQLQIEISA-N 0 0 194.234 0.235 10 0 ACAERN CN(C)C(=O)CNc1cccc(N)[nH+]1 87725856 574023482 /nfs/dbraw/zinc/02/34/82/574023482.db2.gz YXAUTTKORKFJTK-UHFFFAOYSA-N 0 0 194.238 0.164 10 0 ACAERN C[C@H](O)CCNc1cccc(N)[nH+]1 87726553 574023046 /nfs/dbraw/zinc/02/30/46/574023046.db2.gz NVJKLJYPMZMJOV-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN C[C@@H]([NH2+]C(C)(C)[C@@H](C)O)C(=O)[O-] 128152684 574023052 /nfs/dbraw/zinc/02/30/52/574023052.db2.gz IPXHPXTWRSANGM-PHDIDXHHSA-N 0 0 175.228 0.209 10 0 ACAERN C[NH+](C)CCNc1cncc(N)n1 87724145 574023056 /nfs/dbraw/zinc/02/30/56/574023056.db2.gz UNHCJPQDPBRDAZ-UHFFFAOYSA-N 0 0 181.243 0.032 10 0 ACAERN C[C@H](O)CNc1cccc(N)[nH+]1 87725883 574023069 /nfs/dbraw/zinc/02/30/69/574023069.db2.gz HBTXRINFFSBUMF-LURJTMIESA-N 0 0 167.212 0.457 10 0 ACAERN COC(=O)CNc1cccc(N)n1 87725787 574023080 /nfs/dbraw/zinc/02/30/80/574023080.db2.gz MKUAIDMLQGKJJW-UHFFFAOYSA-N 0 0 181.195 0.249 10 0 ACAERN Nc1cncc(SC2COC2)n1 87725707 574023085 /nfs/dbraw/zinc/02/30/85/574023085.db2.gz SWRFQCCDMVBTHT-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN OCc1n[nH]c([C@@H]2CCCS2)n1 87717382 574023097 /nfs/dbraw/zinc/02/30/97/574023097.db2.gz LHBFOFLQVKGGSB-YFKPBYRVSA-N 0 0 185.252 0.865 10 0 ACAERN Cc1nc(N)ccc1[C@@H]1C[NH2+]CCN1 104515187 574023102 /nfs/dbraw/zinc/02/31/02/574023102.db2.gz JLUBIWIEBVTCGY-VIFPVBQESA-N 0 0 192.266 0.206 10 0 ACAERN CCON[C@@H]1COC[C@@H]1C 687975282 574023163 /nfs/dbraw/zinc/02/31/63/574023163.db2.gz UKJKJKKFEZRMLL-NKWVEPMBSA-N 0 0 145.202 0.562 10 0 ACAERN CCN(CCO)CC(=O)c1ccc[nH]1 49136425 574023166 /nfs/dbraw/zinc/02/31/66/574023166.db2.gz SJYTWPZVUJFIID-UHFFFAOYSA-N 0 0 196.250 0.512 10 0 ACAERN COC(=O)[C@H](C)Nc1cccc(N)n1 87725892 574023169 /nfs/dbraw/zinc/02/31/69/574023169.db2.gz DJZPRSGRILESHD-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN OCc1n[nH]c([C@H]2CCCS2)n1 87717380 574023200 /nfs/dbraw/zinc/02/32/00/574023200.db2.gz LHBFOFLQVKGGSB-RXMQYKEDSA-N 0 0 185.252 0.865 10 0 ACAERN Nc1cncc(OC[C@H]2CCCO2)n1 87725204 574023226 /nfs/dbraw/zinc/02/32/26/574023226.db2.gz VYVAQMLFLGPNPU-SSDOTTSWSA-N 0 0 195.222 0.617 10 0 ACAERN [NH3+][C@H](CC1(C2CCC2)COC1)C(=O)[O-] 259277222 574023241 /nfs/dbraw/zinc/02/32/41/574023241.db2.gz PBLDCOFHUNKKGT-MRVPVSSYSA-N 0 0 199.250 0.605 10 0 ACAERN 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/nfs/dbraw/zinc/02/33/92/574023392.db2.gz UIXBHCBEBTVWKH-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[N@@H+]1CC[C@H](C/C=C/C(=O)[O-])C1 259279798 574023406 /nfs/dbraw/zinc/02/34/06/574023406.db2.gz MDRCJSXEFIXDTF-KHVHVRLGSA-N 0 0 169.224 0.969 10 0 ACAERN Nc1cncc(SCCO)n1 87725619 574023502 /nfs/dbraw/zinc/02/35/02/574023502.db2.gz XUMWSCVDMJVDJY-UHFFFAOYSA-N 0 0 171.225 0.143 10 0 ACAERN Nc1cncc(NCc2cn[nH]c2)n1 87724256 574023426 /nfs/dbraw/zinc/02/34/26/574023426.db2.gz DQWZDOISRFNCRH-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN CSC[C@H](C)NC(=O)OCCO 128102561 574027538 /nfs/dbraw/zinc/02/75/38/574027538.db2.gz RWCYOCMNZDISLQ-LURJTMIESA-N 0 0 193.268 0.456 10 0 ACAERN CC[C@H]1CS(=O)(=O)[C@@H](C)CN1 85305330 574028868 /nfs/dbraw/zinc/02/88/68/574028868.db2.gz APQMTWXMAADCNY-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN CCONCCF 87775276 574031326 /nfs/dbraw/zinc/03/13/26/574031326.db2.gz QWXHUURNWSLMHN-UHFFFAOYSA-N 0 0 107.128 0.497 10 0 ACAERN C[C@H](C[NH3+])SCCC(=O)[O-] 85300330 574028940 /nfs/dbraw/zinc/02/89/40/574028940.db2.gz FAMJALMNHQZUOF-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN CC[C@](C)(O)CNc1cnc(N)cn1 87732955 574024819 /nfs/dbraw/zinc/02/48/19/574024819.db2.gz GMCNVEXOENACNI-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN CCc1ccc([C@H](O)[C@H]([NH3+])C(=O)[O-])o1 85275409 574024823 /nfs/dbraw/zinc/02/48/23/574024823.db2.gz UHKNGLIJUJLHLT-YUMQZZPRSA-N 0 0 199.206 0.287 10 0 ACAERN CC(C)OCCn1cc(N)cn1 49259619 574024827 /nfs/dbraw/zinc/02/48/27/574024827.db2.gz AQUDYYYTCGFJJM-UHFFFAOYSA-N 0 0 169.228 0.890 10 0 ACAERN O=Cc1cn(Cc2ccno2)nn1 85271639 574024866 /nfs/dbraw/zinc/02/48/66/574024866.db2.gz BPQSMODLADICKK-UHFFFAOYSA-N 0 0 178.151 0.127 10 0 ACAERN CCOCC(=O)N1CC(CF)C1 585390208 574024164 /nfs/dbraw/zinc/02/41/64/574024164.db2.gz HTRKRLHFWUQDCW-UHFFFAOYSA-N 0 0 175.203 0.451 10 0 ACAERN Cc1cc(C=O)cnc1OCCO 87718070 574024177 /nfs/dbraw/zinc/02/41/77/574024177.db2.gz LDYBLZNFHITQSD-UHFFFAOYSA-N 0 0 181.191 0.574 10 0 ACAERN CCOC(=O)[C@@H]1N=CO[C@@H]1C 85274076 574024870 /nfs/dbraw/zinc/02/48/70/574024870.db2.gz QKHLKGBNFKZDIH-PHDIDXHHSA-N 0 0 157.169 0.365 10 0 ACAERN Cn1cc(Nc2cncc(N)n2)cn1 87724222 574024211 /nfs/dbraw/zinc/02/42/11/574024211.db2.gz KMSBMPRBYYDRMM-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CC(C)(Nc1cccc(N)[nH+]1)C(N)=O 87726054 574024222 /nfs/dbraw/zinc/02/42/22/574024222.db2.gz BAYYLQDGVTUOON-UHFFFAOYSA-N 0 0 194.238 0.340 10 0 ACAERN O=C(N1CC(CF)C1)C(F)(F)F 585390153 574024224 /nfs/dbraw/zinc/02/42/24/574024224.db2.gz GAUWWUHWYWYHMY-UHFFFAOYSA-N 0 0 185.120 0.977 10 0 ACAERN CN(c1cncc(N)n1)C1CC1 87724740 574024233 /nfs/dbraw/zinc/02/42/33/574024233.db2.gz STYKYVXEXZYRIK-UHFFFAOYSA-N 0 0 164.212 0.657 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1[NH2+]C1CCCC1 259277754 574024245 /nfs/dbraw/zinc/02/42/45/574024245.db2.gz OAVGTFZCDOAYMD-YUMQZZPRSA-N 0 0 169.224 0.992 10 0 ACAERN COc1ccc2nonc2c1N 223751542 574024265 /nfs/dbraw/zinc/02/42/65/574024265.db2.gz UFJLFFCGFITNPR-UHFFFAOYSA-N 0 0 165.152 0.814 10 0 ACAERN O=C1CO[C@@H](c2ccco2)CN1 104520987 574024285 /nfs/dbraw/zinc/02/42/85/574024285.db2.gz FTTLFVNSZZTTGS-SSDOTTSWSA-N 0 0 167.164 0.467 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1[NH2+]C1CCCC1 259277746 574024312 /nfs/dbraw/zinc/02/43/12/574024312.db2.gz OAVGTFZCDOAYMD-JGVFFNPUSA-N 0 0 169.224 0.992 10 0 ACAERN O=C(c1cc[nH]n1)N1CC(CF)C1 585390490 574024382 /nfs/dbraw/zinc/02/43/82/574024382.db2.gz WPZMAFOFRJJJCT-UHFFFAOYSA-N 0 0 183.186 0.451 10 0 ACAERN Nc1cc(-c2cn[nH]c2)on1 85278396 574024401 /nfs/dbraw/zinc/02/44/01/574024401.db2.gz UDDJWZAAPDBDPN-UHFFFAOYSA-N 0 0 150.141 0.647 10 0 ACAERN C[C@@]([NH3+])(CO)c1cncc(F)c1 104522340 574024407 /nfs/dbraw/zinc/02/44/07/574024407.db2.gz PXDWRKWJVDWJLB-MRVPVSSYSA-N 0 0 170.187 0.387 10 0 ACAERN COc1cccnc1[C@](C)([NH3+])CO 104523999 574024415 /nfs/dbraw/zinc/02/44/15/574024415.db2.gz RYAAHWRYXCJYJT-SECBINFHSA-N 0 0 182.223 0.256 10 0 ACAERN Nc1cnc(OC[C@H]2CCCO2)cn1 87734169 574024882 /nfs/dbraw/zinc/02/48/82/574024882.db2.gz VGORZGLWVSYREY-SSDOTTSWSA-N 0 0 195.222 0.617 10 0 ACAERN CN[C@@]1(C(F)(F)F)CCN(C)C1 85276679 574024446 /nfs/dbraw/zinc/02/44/46/574024446.db2.gz YDXPKXHFRUDDFQ-LURJTMIESA-N 0 0 182.189 0.842 10 0 ACAERN C[C@@H]1CO[C@@H](N(C)C)O1 104521515 574024467 /nfs/dbraw/zinc/02/44/67/574024467.db2.gz JZUIBTSJPXEJJZ-PHDIDXHHSA-N 0 0 131.175 0.267 10 0 ACAERN CCNCS(=O)(=O)C1CCCC1 259277609 574024480 /nfs/dbraw/zinc/02/44/80/574024480.db2.gz RKUKQZAEFZJDBW-UHFFFAOYSA-N 0 0 191.296 0.911 10 0 ACAERN COC(=O)c1cncc([C@@H]2CC[NH2+]2)c1 104521286 574024483 /nfs/dbraw/zinc/02/44/83/574024483.db2.gz ONJLVCDVEWXHFU-VIFPVBQESA-N 0 0 192.218 0.903 10 0 ACAERN Cc1cc(Cn2cc(C=O)nn2)no1 85271968 574024488 /nfs/dbraw/zinc/02/44/88/574024488.db2.gz JFLMMPURSUUJDT-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN O=Cc1cn([C@H]2CCCC[C@@H]2O)nn1 85271762 574024491 /nfs/dbraw/zinc/02/44/91/574024491.db2.gz WHTZDQAVUGIQJW-IUCAKERBSA-N 0 0 195.222 0.567 10 0 ACAERN Cc1cnc(F)c([C@](C)([NH3+])CO)c1 104522987 574024512 /nfs/dbraw/zinc/02/45/12/574024512.db2.gz YXHLAORFZUHWIY-SECBINFHSA-N 0 0 184.214 0.695 10 0 ACAERN CCOC(=O)[C@H]1N=CO[C@H]1C 85274067 574024517 /nfs/dbraw/zinc/02/45/17/574024517.db2.gz QKHLKGBNFKZDIH-WDSKDSINSA-N 0 0 157.169 0.365 10 0 ACAERN CCCC[C@@H](O)[C@@H](N)C(=O)OCC 85274831 574024537 /nfs/dbraw/zinc/02/45/37/574024537.db2.gz VVZIBJZLIRDRII-HTQZYQBOSA-N 0 0 189.255 0.428 10 0 ACAERN CCON[C@@H]1COC[C@H]1C 687975285 574024538 /nfs/dbraw/zinc/02/45/38/574024538.db2.gz UKJKJKKFEZRMLL-RNFRBKRXSA-N 0 0 145.202 0.562 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(O)c(F)c1 104523148 574024577 /nfs/dbraw/zinc/02/45/77/574024577.db2.gz DWQPDKBNCPFATE-MRVPVSSYSA-N 0 0 185.198 0.784 10 0 ACAERN Nc1cnc(SC2COC2)cn1 87734670 574024840 /nfs/dbraw/zinc/02/48/40/574024840.db2.gz YVOILJSVCQXIAH-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN O=C([O-])c1cnccc1[C@@H]1CC[NH2+]1 104522442 574024582 /nfs/dbraw/zinc/02/45/82/574024582.db2.gz JYULCTCNLGGCDL-QMMMGPOBSA-N 0 0 178.191 0.814 10 0 ACAERN Nc1cccc(Sc2nc[nH]n2)n1 87731992 574024588 /nfs/dbraw/zinc/02/45/88/574024588.db2.gz BKEUOKGKIVNLMC-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Cc1cc(N)nc(Cn2cccn2)n1 87735411 574024608 /nfs/dbraw/zinc/02/46/08/574024608.db2.gz FEIUXUYONXIADH-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN O=Cc1cn([C@H]2CCC[C@@H]2O)nn1 85272093 574024613 /nfs/dbraw/zinc/02/46/13/574024613.db2.gz BBNCUMROQNSABR-YUMQZZPRSA-N 0 0 181.195 0.177 10 0 ACAERN O=C([O-])c1ncccc1[C@@H]1CC[NH2+]1 104521296 574024622 /nfs/dbraw/zinc/02/46/22/574024622.db2.gz SMAZXPWTYDACCK-ZETCQYMHSA-N 0 0 178.191 0.814 10 0 ACAERN CN[C@]1(C(F)(F)F)CCN(C)C1 85276678 574024842 /nfs/dbraw/zinc/02/48/42/574024842.db2.gz YDXPKXHFRUDDFQ-ZCFIWIBFSA-N 0 0 182.189 0.842 10 0 ACAERN COC[C@H](C)n1cc(C=O)nn1 85272061 574024629 /nfs/dbraw/zinc/02/46/29/574024629.db2.gz SJJFSZLCJHCYRW-LURJTMIESA-N 0 0 169.184 0.298 10 0 ACAERN CC[C@](C)(CO)Nc1cnc(N)cn1 87732981 574024635 /nfs/dbraw/zinc/02/46/35/574024635.db2.gz VLKODTFUABBUAU-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cnc(N)cn1 87732776 574024648 /nfs/dbraw/zinc/02/46/48/574024648.db2.gz GGCSHYNFSXLOPI-PHDIDXHHSA-N 0 0 164.212 0.879 10 0 ACAERN CCOCCc1cc(N)no1 85278549 574024650 /nfs/dbraw/zinc/02/46/50/574024650.db2.gz YAWQQSGDTOCYAW-UHFFFAOYSA-N 0 0 156.185 0.836 10 0 ACAERN Cn1ccc(Nc2cnc(N)cn2)n1 87733144 574024656 /nfs/dbraw/zinc/02/46/56/574024656.db2.gz FEDJRCATIKTOHR-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN Cc1c(N)noc1-c1cc[nH]n1 85278313 574024658 /nfs/dbraw/zinc/02/46/58/574024658.db2.gz XCZPYLSKBAHNTO-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN Nc1cnc(NC[C@@H](O)C2CC2)cn1 87732860 574024665 /nfs/dbraw/zinc/02/46/65/574024665.db2.gz CXAFDPHQODOEAM-SSDOTTSWSA-N 0 0 194.238 0.242 10 0 ACAERN CC(C)N(C)c1cnc(N)cn1 87733263 574024678 /nfs/dbraw/zinc/02/46/78/574024678.db2.gz FJSAMUXWIOKSIM-UHFFFAOYSA-N 0 0 166.228 0.903 10 0 ACAERN Nc1cnc(N[C@H]2CCCOC2)cn1 87732864 574024689 /nfs/dbraw/zinc/02/46/89/574024689.db2.gz ZVNAEHPFRMXQRD-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN C[C@@H]([NH3+])c1ccc(C(=O)[O-])nc1 104521755 574024690 /nfs/dbraw/zinc/02/46/90/574024690.db2.gz HRRSCPVHCRPVLI-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN CN(CC(C)(C)O)c1cnc(N)cn1 87734064 574024691 /nfs/dbraw/zinc/02/46/91/574024691.db2.gz TYFPQVKTUZZIFJ-UHFFFAOYSA-N 0 0 196.254 0.266 10 0 ACAERN Nc1cnc(-n2cc(Cl)cn2)cn1 87734449 574024700 /nfs/dbraw/zinc/02/47/00/574024700.db2.gz WJNOLFJIVVMYAU-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN O=Cc1cn(C[C@@H]2CCCCO2)nn1 85271523 574024706 /nfs/dbraw/zinc/02/47/06/574024706.db2.gz MQBHPRGTLLKHSN-VIFPVBQESA-N 0 0 195.222 0.660 10 0 ACAERN CN[C@]1(C(F)(F)F)CCOC1 85276757 574024710 /nfs/dbraw/zinc/02/47/10/574024710.db2.gz SXXLYWDIRVQJHY-RXMQYKEDSA-N 0 0 169.146 0.927 10 0 ACAERN O=C1NCCCn2ccnc21 104522635 574024712 /nfs/dbraw/zinc/02/47/12/574024712.db2.gz CBCVEGJBZAOUIB-UHFFFAOYSA-N 0 0 151.169 0.017 10 0 ACAERN CCOC(=O)[C@@H]1N=CO[C@H]1C 85274070 574024728 /nfs/dbraw/zinc/02/47/28/574024728.db2.gz QKHLKGBNFKZDIH-NTSWFWBYSA-N 0 0 157.169 0.365 10 0 ACAERN O=Cc1cn([C@H]2CCOC2)nn1 85271681 574024738 /nfs/dbraw/zinc/02/47/38/574024738.db2.gz BSJMDUGWAYQBDA-ZETCQYMHSA-N 0 0 167.168 0.052 10 0 ACAERN Cc1cc(C)n(-c2cnc(N)cn2)n1 87734444 574024809 /nfs/dbraw/zinc/02/48/09/574024809.db2.gz VXTRVLXFDHSVEC-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CO[C@@H](C(=O)c1cnnn1C)C(C)C 128164602 574024756 /nfs/dbraw/zinc/02/47/56/574024756.db2.gz FQFZGSSDFQUYRL-SECBINFHSA-N 0 0 197.238 0.669 10 0 ACAERN Nc1cnc(Sc2nc[nH]n2)cn1 87734513 574024775 /nfs/dbraw/zinc/02/47/75/574024775.db2.gz VYGGHFJWLARFIG-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN C[C@H](O)CCNc1cnc(N)cn1 87733008 574024778 /nfs/dbraw/zinc/02/47/78/574024778.db2.gz AYASKAYLEUTYMQ-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN C[C@@]1(c2noc(CN)n2)CCCCO1 87761185 574024785 /nfs/dbraw/zinc/02/47/85/574024785.db2.gz BVACOKLIDDDUJX-VIFPVBQESA-N 0 0 197.238 0.944 10 0 ACAERN Nc1cnc(NCc2c[nH]cn2)cn1 87733086 574024848 /nfs/dbraw/zinc/02/48/48/574024848.db2.gz MVTNIXYWVJAOMM-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN COCCc1onc(N)c1C 85278370 574025632 /nfs/dbraw/zinc/02/56/32/574025632.db2.gz SWVFTULBDZQCSO-UHFFFAOYSA-N 0 0 156.185 0.754 10 0 ACAERN COC(=O)[C@@H](C)Nc1cnc(N)cn1 87732346 574025633 /nfs/dbraw/zinc/02/56/33/574025633.db2.gz RAGFNWGNJOQQDF-RXMQYKEDSA-N 0 0 196.210 0.032 10 0 ACAERN C[C@@H]1CN(c2cnc(N)cn2)CCO1 87733210 574025638 /nfs/dbraw/zinc/02/56/38/574025638.db2.gz PROHVFBEDKVAPR-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN CCCOc1cnc(N)cn1 87734284 574025657 /nfs/dbraw/zinc/02/56/57/574025657.db2.gz QJXVIUFLRWGTAM-UHFFFAOYSA-N 0 0 153.185 0.848 10 0 ACAERN Nc1cnc(OCC2CC2)cn1 87734260 574025660 /nfs/dbraw/zinc/02/56/60/574025660.db2.gz NYSOBEBECOJAQC-UHFFFAOYSA-N 0 0 165.196 0.848 10 0 ACAERN C[NH2+][C@H](CO)c1cccc2c1OCO2 104523156 574025700 /nfs/dbraw/zinc/02/57/00/574025700.db2.gz PBMKXTKURZBDEV-MRVPVSSYSA-N 0 0 195.218 0.668 10 0 ACAERN O=Cc1cn([C@@H]2CCCC[C@H]2O)nn1 85271765 574025733 /nfs/dbraw/zinc/02/57/33/574025733.db2.gz WHTZDQAVUGIQJW-RKDXNWHRSA-N 0 0 195.222 0.567 10 0 ACAERN C[C@H](Cn1ccnc1)[NH2+]CCC(=O)[O-] 49235526 574025740 /nfs/dbraw/zinc/02/57/40/574025740.db2.gz QBSGXEFDPKZLBV-MRVPVSSYSA-N 0 0 197.238 0.336 10 0 ACAERN Nc1cnc(NCc2cc[nH]n2)cn1 87732520 574025763 /nfs/dbraw/zinc/02/57/63/574025763.db2.gz XBSLPOUEHLBDDD-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN CN(CC1CC1)c1cnc(N)cn1 87733534 574025796 /nfs/dbraw/zinc/02/57/96/574025796.db2.gz AILRQLYDOUTUFZ-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN O=Cc1cn(Cc2ccncc2)nn1 85271932 574025799 /nfs/dbraw/zinc/02/57/99/574025799.db2.gz NULZBFBAZUYQMU-UHFFFAOYSA-N 0 0 188.190 0.534 10 0 ACAERN Nc1cccc(-n2cncn2)n1 87731923 574025841 /nfs/dbraw/zinc/02/58/41/574025841.db2.gz OWLNQARGZRCERV-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnc(NCC2CC2)cn1 87732202 574025850 /nfs/dbraw/zinc/02/58/50/574025850.db2.gz XWFNQWVDAOZAHP-UHFFFAOYSA-N 0 0 164.212 0.881 10 0 ACAERN O=C([O-])c1ccncc1[C@@H]1CC[NH2+]1 104520782 574025853 /nfs/dbraw/zinc/02/58/53/574025853.db2.gz VTIGKAUSCBEXIV-QMMMGPOBSA-N 0 0 178.191 0.814 10 0 ACAERN Nc1cc(-c2cc[nH]n2)on1 85278599 574025854 /nfs/dbraw/zinc/02/58/54/574025854.db2.gz AVZCAEKZRCNDEL-UHFFFAOYSA-N 0 0 150.141 0.647 10 0 ACAERN COc1ccc([C@](C)([NH3+])CO)cn1 104519890 574025856 /nfs/dbraw/zinc/02/58/56/574025856.db2.gz BFYMFYAWGHFZAL-SECBINFHSA-N 0 0 182.223 0.256 10 0 ACAERN Nc1cnc(NCC2CC(O)C2)cn1 87733102 574025861 /nfs/dbraw/zinc/02/58/61/574025861.db2.gz FCZQOXUIKJJKTP-UHFFFAOYSA-N 0 0 194.238 0.242 10 0 ACAERN Cc1cc(N)nc(CN(C)C2CC2)n1 87735303 574025869 /nfs/dbraw/zinc/02/58/69/574025869.db2.gz VOVFDDUZYSJLER-UHFFFAOYSA-N 0 0 192.266 0.961 10 0 ACAERN C[C@H]1CO[C@H](N(C)C)O1 104521511 574025888 /nfs/dbraw/zinc/02/58/88/574025888.db2.gz JZUIBTSJPXEJJZ-WDSKDSINSA-N 0 0 131.175 0.267 10 0 ACAERN Nc1cnc(NC[C@H](O)C2CC2)cn1 87732857 574025890 /nfs/dbraw/zinc/02/58/90/574025890.db2.gz CXAFDPHQODOEAM-ZETCQYMHSA-N 0 0 194.238 0.242 10 0 ACAERN CCNc1cnc(N)cn1 87732198 574025896 /nfs/dbraw/zinc/02/58/96/574025896.db2.gz LVVRLEAYAYXDIB-UHFFFAOYSA-N 0 0 138.174 0.491 10 0 ACAERN O=Cc1cn([C@@H]2CCC[C@@H]2O)nn1 85272092 574025918 /nfs/dbraw/zinc/02/59/18/574025918.db2.gz BBNCUMROQNSABR-SFYZADRCSA-N 0 0 181.195 0.177 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ncccc1O 104517062 574025958 /nfs/dbraw/zinc/02/59/58/574025958.db2.gz UBAHGYFDPREEEN-QMMMGPOBSA-N 0 0 182.179 0.046 10 0 ACAERN C[C@H](CO)CNc1cnc(N)cn1 87732975 574025983 /nfs/dbraw/zinc/02/59/83/574025983.db2.gz YLVTYAWYQPWMFM-LURJTMIESA-N 0 0 182.227 0.099 10 0 ACAERN O=Cc1cn(CC2(O)CCCC2)nn1 85271690 574025984 /nfs/dbraw/zinc/02/59/84/574025984.db2.gz VQPOLRVQMOCWIC-UHFFFAOYSA-N 0 0 195.222 0.396 10 0 ACAERN C[C@@H]1CO[C@H](N(C)C)O1 104521507 574025994 /nfs/dbraw/zinc/02/59/94/574025994.db2.gz JZUIBTSJPXEJJZ-RITPCOANSA-N 0 0 131.175 0.267 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(C)o1 104523174 574026022 /nfs/dbraw/zinc/02/60/22/574026022.db2.gz XOFMNDLQSVMLGT-SSDOTTSWSA-N 0 0 155.197 0.841 10 0 ACAERN CCCNC(=O)[C@@H](C)NCC(F)F 49203086 574026030 /nfs/dbraw/zinc/02/60/30/574026030.db2.gz VHUQFOZPHQXGNX-ZCFIWIBFSA-N 0 0 194.225 0.756 10 0 ACAERN CC[C@@](C)(O)CNc1cnc(N)cn1 87732956 574026040 /nfs/dbraw/zinc/02/60/40/574026040.db2.gz GMCNVEXOENACNI-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN C[C@H]1CO[C@@H](N(C)C)O1 104521519 574026045 /nfs/dbraw/zinc/02/60/45/574026045.db2.gz JZUIBTSJPXEJJZ-NTSWFWBYSA-N 0 0 131.175 0.267 10 0 ACAERN Nc1cnc(OC[C@@H]2CCOC2)cn1 87734324 574026052 /nfs/dbraw/zinc/02/60/52/574026052.db2.gz IRUKSMNXQRDVTN-SSDOTTSWSA-N 0 0 195.222 0.474 10 0 ACAERN O=Cc1cn(C[C@H]2CCCCO2)nn1 85271525 574026083 /nfs/dbraw/zinc/02/60/83/574026083.db2.gz MQBHPRGTLLKHSN-SECBINFHSA-N 0 0 195.222 0.660 10 0 ACAERN CC(=O)Nc1ccc([C@H](N)C[NH3+])s1 104523977 574026084 /nfs/dbraw/zinc/02/60/84/574026084.db2.gz DTPARBAIMCGZDE-ZCFIWIBFSA-N 0 0 199.279 0.665 10 0 ACAERN O=Cc1cn(Cc2ccccn2)nn1 85271626 574026086 /nfs/dbraw/zinc/02/60/86/574026086.db2.gz JDHUXIGZAVUILS-UHFFFAOYSA-N 0 0 188.190 0.534 10 0 ACAERN Cc1nc(C)n(-c2cnc(N)cn2)n1 87734455 574026088 /nfs/dbraw/zinc/02/60/88/574026088.db2.gz PHQDQJACBVUJMW-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Nc1cnc(OC[C@@H]2CCCO2)cn1 87734167 574026092 /nfs/dbraw/zinc/02/60/92/574026092.db2.gz VGORZGLWVSYREY-ZETCQYMHSA-N 0 0 195.222 0.617 10 0 ACAERN CCCNC(=O)[C@H](C)NCC(F)F 49203090 574026119 /nfs/dbraw/zinc/02/61/19/574026119.db2.gz VHUQFOZPHQXGNX-LURJTMIESA-N 0 0 194.225 0.756 10 0 ACAERN CCC(CC)[C@@H](O)[C@H]([NH3+])C(=O)[O-] 85275158 574026138 /nfs/dbraw/zinc/02/61/38/574026138.db2.gz BXCFHJYABCNQKN-NKWVEPMBSA-N 0 0 175.228 0.195 10 0 ACAERN O=C1CO[C@H](c2ccco2)CN1 104520984 574026157 /nfs/dbraw/zinc/02/61/57/574026157.db2.gz FTTLFVNSZZTTGS-ZETCQYMHSA-N 0 0 167.164 0.467 10 0 ACAERN COC[C@@H](O)[C@@]1(C)CCCCO1 87762408 574026176 /nfs/dbraw/zinc/02/61/76/574026176.db2.gz BXPNCBVROWDIGB-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1cc(NN)nc(COC(C)C)n1 87735939 574026187 /nfs/dbraw/zinc/02/61/87/574026187.db2.gz CWPRPIBXUJFVMD-UHFFFAOYSA-N 0 0 196.254 0.996 10 0 ACAERN O=C1CO[C@H](c2ccsc2)CN1 104523793 574026202 /nfs/dbraw/zinc/02/62/02/574026202.db2.gz HQKYIUJPIPYVFI-ZETCQYMHSA-N 0 0 183.232 0.936 10 0 ACAERN O=Cc1cn(Cc2ccco2)nn1 85272110 574026204 /nfs/dbraw/zinc/02/62/04/574026204.db2.gz KPXJIDPNOQLEDM-UHFFFAOYSA-N 0 0 177.163 0.732 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cnc(N)cn1 87732773 574026214 /nfs/dbraw/zinc/02/62/14/574026214.db2.gz GGCSHYNFSXLOPI-RITPCOANSA-N 0 0 164.212 0.879 10 0 ACAERN CCOC(=O)[C@H]1N=CO[C@@H]1C 85274073 574026218 /nfs/dbraw/zinc/02/62/18/574026218.db2.gz QKHLKGBNFKZDIH-RITPCOANSA-N 0 0 157.169 0.365 10 0 ACAERN C[C@@H](CO)CNc1cnc(N)cn1 87732977 574026219 /nfs/dbraw/zinc/02/62/19/574026219.db2.gz YLVTYAWYQPWMFM-ZCFIWIBFSA-N 0 0 182.227 0.099 10 0 ACAERN Cc1ccc([C@](C)([NH3+])C(=O)[O-])nc1 104517793 574026228 /nfs/dbraw/zinc/02/62/28/574026228.db2.gz BHTATXRODWBNJC-VIFPVBQESA-N 0 0 180.207 0.649 10 0 ACAERN [NH3+][C@@H](c1cccc(CO)n1)C1CC1 104522397 574026234 /nfs/dbraw/zinc/02/62/34/574026234.db2.gz SDNWGRQUQAXGLC-SNVBAGLBSA-N 0 0 178.235 0.984 10 0 ACAERN COC(=O)[C@H](C)Nc1cnc(N)cn1 87732344 574026236 /nfs/dbraw/zinc/02/62/36/574026236.db2.gz RAGFNWGNJOQQDF-YFKPBYRVSA-N 0 0 196.210 0.032 10 0 ACAERN Nc1cnc(O[C@@H]2CCOC2)cn1 87734374 574026264 /nfs/dbraw/zinc/02/62/64/574026264.db2.gz FULZSYBMIZMXLS-ZCFIWIBFSA-N 0 0 181.195 0.227 10 0 ACAERN C[NH2+][C@H](CO)c1ccc(O)c(C)c1 104522544 574026265 /nfs/dbraw/zinc/02/62/65/574026265.db2.gz LSRHFLSFMHWZAU-SECBINFHSA-N 0 0 181.235 0.953 10 0 ACAERN [NH3+][C@@H](c1cc(CO)ccn1)C1CC1 104524041 574026282 /nfs/dbraw/zinc/02/62/82/574026282.db2.gz WXHAQIZTTWXCFP-SNVBAGLBSA-N 0 0 178.235 0.984 10 0 ACAERN Nc1cnc(N[C@@H]2CCCOC2)cn1 87732862 574026291 /nfs/dbraw/zinc/02/62/91/574026291.db2.gz ZVNAEHPFRMXQRD-SSDOTTSWSA-N 0 0 194.238 0.650 10 0 ACAERN C[C@@]([NH3+])(CO)c1ccc(F)nc1 104520680 574026307 /nfs/dbraw/zinc/02/63/07/574026307.db2.gz YVJIXUWIGLBUAQ-MRVPVSSYSA-N 0 0 170.187 0.387 10 0 ACAERN O=C([O-])c1ccc([C@@H]2CC[NH2+]2)cn1 104520021 574026338 /nfs/dbraw/zinc/02/63/38/574026338.db2.gz JICKUQLFLKHZGR-ZETCQYMHSA-N 0 0 178.191 0.814 10 0 ACAERN CC(C)[C@@H](CO)Nc1cnc(N)cn1 87733129 574026353 /nfs/dbraw/zinc/02/63/53/574026353.db2.gz RBVWJMATGZISRH-SSDOTTSWSA-N 0 0 196.254 0.488 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(F)n1 104519097 574026358 /nfs/dbraw/zinc/02/63/58/574026358.db2.gz MWHRKXXAOQEIGM-QMMMGPOBSA-N 0 0 184.170 0.479 10 0 ACAERN CNc1cnc(N)cn1 87732194 574026365 /nfs/dbraw/zinc/02/63/65/574026365.db2.gz TYGJMDFRPRBGAO-UHFFFAOYSA-N 0 0 124.147 0.101 10 0 ACAERN C[C@@H](O)CCNc1cnc(N)cn1 87733011 574026387 /nfs/dbraw/zinc/02/63/87/574026387.db2.gz AYASKAYLEUTYMQ-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN Nc1cnc(N2CCC[C@H]2CO)cn1 87733705 574026389 /nfs/dbraw/zinc/02/63/89/574026389.db2.gz BBZGUQQSDFHFRP-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN COc1cncc([C@](C)([NH3+])CO)c1 104519897 574026394 /nfs/dbraw/zinc/02/63/94/574026394.db2.gz RKRBVCOMTBVHKE-SECBINFHSA-N 0 0 182.223 0.256 10 0 ACAERN CC(C)OCC[NH2+]CCC(=O)[O-] 49260719 574026444 /nfs/dbraw/zinc/02/64/44/574026444.db2.gz YXAPIJVICGGOPM-UHFFFAOYSA-N 0 0 175.228 0.476 10 0 ACAERN CNC(=O)N1CC(C(F)F)C1 585391850 574026447 /nfs/dbraw/zinc/02/64/47/574026447.db2.gz UZRSTNXQAVSISX-UHFFFAOYSA-N 0 0 164.155 0.523 10 0 ACAERN O=C([O-])c1cccnc1[C@@H]1CC[NH2+]1 104517197 574026450 /nfs/dbraw/zinc/02/64/50/574026450.db2.gz JDZGKTAKTBCMPQ-ZETCQYMHSA-N 0 0 178.191 0.814 10 0 ACAERN CC(C)(O)CNc1cnc(N)cn1 87732929 574026454 /nfs/dbraw/zinc/02/64/54/574026454.db2.gz NETASEBRUBKEKD-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN Cc1cc(N)nc(Cn2ccnc2)n1 87735417 574026460 /nfs/dbraw/zinc/02/64/60/574026460.db2.gz UMFJMWJWTMKQOL-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN Nc1cnc(N2CCCOCC2)cn1 87733904 574026466 /nfs/dbraw/zinc/02/64/66/574026466.db2.gz WMSJCYOWQUQAKO-UHFFFAOYSA-N 0 0 194.238 0.286 10 0 ACAERN CCN(C)c1cnc(N)cn1 87733395 574026480 /nfs/dbraw/zinc/02/64/80/574026480.db2.gz YOBRBXKFUPSGCU-UHFFFAOYSA-N 0 0 152.201 0.515 10 0 ACAERN CN(c1cnc(N)cn1)C1CC1 87733414 574026486 /nfs/dbraw/zinc/02/64/86/574026486.db2.gz FUCXCRILMYNOIE-UHFFFAOYSA-N 0 0 164.212 0.657 10 0 ACAERN CCN(CC)c1cnc(N)cn1 87733196 574026492 /nfs/dbraw/zinc/02/64/92/574026492.db2.gz KOSSPGHYSVKBGC-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN O=C([C@H]1CCCO1)N1CC(CF)C1 585390100 574026521 /nfs/dbraw/zinc/02/65/21/574026521.db2.gz DCJYUHVROMCRFA-MRVPVSSYSA-N 0 0 187.214 0.593 10 0 ACAERN Nc1cnc(N2CCC[C@H](O)C2)cn1 87733749 574026522 /nfs/dbraw/zinc/02/65/22/574026522.db2.gz QFZOVSAJPWRTCV-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@@H]([NH3+])c1cc(CO)ccn1 104520712 574026529 /nfs/dbraw/zinc/02/65/29/574026529.db2.gz LVOHMXYDWWBBJV-ZCFIWIBFSA-N 0 0 152.197 0.594 10 0 ACAERN O=C([O-])c1cncc([C@@H]2CC[NH2+]2)c1 104520030 574026543 /nfs/dbraw/zinc/02/65/43/574026543.db2.gz IRDPWZLPQJLYFN-QMMMGPOBSA-N 0 0 178.191 0.814 10 0 ACAERN Nc1cnc(NC[C@H]2CCCO2)cn1 87732285 574026575 /nfs/dbraw/zinc/02/65/75/574026575.db2.gz LVWZMFBMWKFSQH-SSDOTTSWSA-N 0 0 194.238 0.650 10 0 ACAERN Cc1cc([C@](C)([NH3+])CO)cnc1F 104522979 574026581 /nfs/dbraw/zinc/02/65/81/574026581.db2.gz LPEPTVZJXRXAFW-SECBINFHSA-N 0 0 184.214 0.695 10 0 ACAERN Cc1cccnc1[C@](C)([NH3+])C(=O)[O-] 104519090 574026586 /nfs/dbraw/zinc/02/65/86/574026586.db2.gz KRKISVJFIYXUPG-VIFPVBQESA-N 0 0 180.207 0.649 10 0 ACAERN C[C@]1(c2noc(CN)n2)CCCCO1 87761183 574026588 /nfs/dbraw/zinc/02/65/88/574026588.db2.gz BVACOKLIDDDUJX-SECBINFHSA-N 0 0 197.238 0.944 10 0 ACAERN COC[C@@H](C)Nc1cnc(N)cn1 87732220 574026596 /nfs/dbraw/zinc/02/65/96/574026596.db2.gz PSEVMMNXKBQBBR-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN C[C@@H]([NH3+])c1ccc(C(=O)[O-])cn1 104518477 574026599 /nfs/dbraw/zinc/02/65/99/574026599.db2.gz KHHMEPIHVFTLPS-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN Nc1cnc(NC[C@@H]2CCCO2)cn1 87732283 574026615 /nfs/dbraw/zinc/02/66/15/574026615.db2.gz LVWZMFBMWKFSQH-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN COC(=O)c1cccc([C@@H]2CC[NH2+]2)n1 104523064 574026632 /nfs/dbraw/zinc/02/66/32/574026632.db2.gz HQAVYJKQMKOBFA-ZETCQYMHSA-N 0 0 192.218 0.903 10 0 ACAERN CCc1nccn1-c1cnc(N)cn1 87734462 574026633 /nfs/dbraw/zinc/02/66/33/574026633.db2.gz WVRVGBHQGLVAPT-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC(C)OCCn1cnc(N)n1 49259642 574026649 /nfs/dbraw/zinc/02/66/49/574026649.db2.gz XBRKDHRWUFPHNI-UHFFFAOYSA-N 0 0 170.216 0.285 10 0 ACAERN Nc1cnc(N2CCC(O)CC2)cn1 87733327 574026715 /nfs/dbraw/zinc/02/67/15/574026715.db2.gz FXJNBNBMPXAVLU-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cnc(N)cn1 87732775 574026717 /nfs/dbraw/zinc/02/67/17/574026717.db2.gz GGCSHYNFSXLOPI-WDSKDSINSA-N 0 0 164.212 0.879 10 0 ACAERN Nc1cccc(SCCO)n1 87732053 574026727 /nfs/dbraw/zinc/02/67/27/574026727.db2.gz ZRQYDGULVKCIIF-UHFFFAOYSA-N 0 0 170.237 0.748 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283380 574026745 /nfs/dbraw/zinc/02/67/45/574026745.db2.gz ZYAJCSKENGNPKB-HLTSFMKQSA-N 0 0 198.266 0.001 10 0 ACAERN C[C@H](O)C(C)(C)NCc1ncccn1 128169901 574026766 /nfs/dbraw/zinc/02/67/66/574026766.db2.gz YOEHRXBLZIVYFJ-QMMMGPOBSA-N 0 0 195.266 0.726 10 0 ACAERN Nc1cnoc1[C@@H]1CCOC1 258467036 574026799 /nfs/dbraw/zinc/02/67/99/574026799.db2.gz HTRNWLDEZPLLCA-RXMQYKEDSA-N 0 0 154.169 0.761 10 0 ACAERN C[NH2+][C@@H](C)c1nc(C(=O)[O-])c[nH]1 258467081 574026804 /nfs/dbraw/zinc/02/68/04/574026804.db2.gz HUJVDAYCPAWORM-BYPYZUCNSA-N 0 0 169.184 0.388 10 0 ACAERN C[C@@H](O)/C=C\c1cnn(C)n1 393606698 574026826 /nfs/dbraw/zinc/02/68/26/574026826.db2.gz BSKRCGFKFMFCAO-KGJQDRRLSA-N 0 0 153.185 0.209 10 0 ACAERN CCNC(=O)[C@@H](C)NCC(F)F 49200731 574026845 /nfs/dbraw/zinc/02/68/45/574026845.db2.gz QMODUDNASCFITG-RXMQYKEDSA-N 0 0 180.198 0.366 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283379 574026852 /nfs/dbraw/zinc/02/68/52/574026852.db2.gz ZYAJCSKENGNPKB-XHNCKOQMSA-N 0 0 198.266 0.001 10 0 ACAERN [NH3+][C@H](CSCCC=S)C(=O)[O-] 238583734 574026858 /nfs/dbraw/zinc/02/68/58/574026858.db2.gz AKSABMOVLVBYRS-INIHDHCDSA-N 0 0 193.293 0.575 10 0 ACAERN CCOC(=O)CNCCOC(C)C 49259438 574026878 /nfs/dbraw/zinc/02/68/78/574026878.db2.gz CHTYUZKFHWHROG-UHFFFAOYSA-N 0 0 189.255 0.564 10 0 ACAERN CCC[C@H]1CN(C)NC(=O)O1 258466894 574026901 /nfs/dbraw/zinc/02/69/01/574026901.db2.gz HSOSEGQHNWVIND-LURJTMIESA-N 0 0 158.201 0.742 10 0 ACAERN Nc1cnoc1[C@H]1CCOC1 258467041 574026905 /nfs/dbraw/zinc/02/69/05/574026905.db2.gz HTRNWLDEZPLLCA-YFKPBYRVSA-N 0 0 154.169 0.761 10 0 ACAERN CCC[C@@H]1CN(C)NC(=O)O1 258466896 574026918 /nfs/dbraw/zinc/02/69/18/574026918.db2.gz HSOSEGQHNWVIND-ZCFIWIBFSA-N 0 0 158.201 0.742 10 0 ACAERN C[N@@H+]1C[C@@H](CC(=O)[O-])CC12CC2 258466844 574026925 /nfs/dbraw/zinc/02/69/25/574026925.db2.gz HSAMGDIUMKFLFC-ZETCQYMHSA-N 0 0 169.224 0.945 10 0 ACAERN CC[C@@H](COC)N1CNC2(CC2)C1=O 128169252 574027014 /nfs/dbraw/zinc/02/70/14/574027014.db2.gz DETPXCWODUMHHJ-QMMMGPOBSA-N 0 0 198.266 0.333 10 0 ACAERN C[C@]1(c2n[nH]c(CO)n2)CCCCO1 87764960 574027063 /nfs/dbraw/zinc/02/70/63/574027063.db2.gz BMDYBCIUBQNJLI-SECBINFHSA-N 0 0 197.238 0.713 10 0 ACAERN Cc1noc(CNCCOC(C)C)n1 49259487 574027083 /nfs/dbraw/zinc/02/70/83/574027083.db2.gz UBHMSFMIWBYGFM-UHFFFAOYSA-N 0 0 199.254 0.893 10 0 ACAERN C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCC(=O)[O-] 85285498 574027142 /nfs/dbraw/zinc/02/71/42/574027142.db2.gz ILHXSHDTNIOGFR-HLTSFMKQSA-N 0 0 198.266 0.001 10 0 ACAERN COCCc1cc(N)no1 85278641 574027187 /nfs/dbraw/zinc/02/71/87/574027187.db2.gz KCGQZIKDFLVZSM-UHFFFAOYSA-N 0 0 142.158 0.446 10 0 ACAERN CCCCOCCS(N)(=O)=O 49263111 574027202 /nfs/dbraw/zinc/02/72/02/574027202.db2.gz CVPVPLQZRSYRIK-UHFFFAOYSA-N 0 0 181.257 0.092 10 0 ACAERN CNc1nc(Cl)nc2c1CNC2 259279979 574027226 /nfs/dbraw/zinc/02/72/26/574027226.db2.gz AHUJTOOUUXZMLD-UHFFFAOYSA-N 0 0 184.630 0.775 10 0 ACAERN O=C([O-])[C@H]1C2CC(C2)[N@@H+]1C1CC1 258467021 574027291 /nfs/dbraw/zinc/02/72/91/574027291.db2.gz HTFYBALYVWVMSQ-TVZMIPGPSA-N 0 0 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169.224 0.849 10 0 ACAERN Nc1n[nH]c(=S)n1[C@H]1CCOC1 87789680 574035967 /nfs/dbraw/zinc/03/59/67/574035967.db2.gz DYYIDNIGPBPWFF-BYPYZUCNSA-N 0 0 186.240 0.484 10 0 ACAERN CCOC(=O)[C@H](C)NC[C@H](O)CC 49373437 574036329 /nfs/dbraw/zinc/03/63/29/574036329.db2.gz FMISUYJLOUFQCR-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN CCc1cc(C)nc(CCO)n1 259288527 574036000 /nfs/dbraw/zinc/03/60/00/574036000.db2.gz MNIFCAHEPLVPQU-UHFFFAOYSA-N 0 0 166.224 0.882 10 0 ACAERN CCOC(=O)[C@@H](C)NCC(F)F 49372322 574036010 /nfs/dbraw/zinc/03/60/10/574036010.db2.gz SVMULABJXFATCO-RXMQYKEDSA-N 0 0 181.182 0.793 10 0 ACAERN C[C@@H]1CC(=O)CCN1[C@@H]1CCOC1 87787520 574036036 /nfs/dbraw/zinc/03/60/36/574036036.db2.gz NIAMKVUSQCUEHV-RKDXNWHRSA-N 0 0 183.251 0.829 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+]C2(CC2)C1 258469026 574036055 /nfs/dbraw/zinc/03/60/55/574036055.db2.gz IAGGYQDRURTRAQ-LURJTMIESA-N 0 0 155.197 0.603 10 0 ACAERN Nc1cncc(N[C@H]2CCOC2)n1 87790253 574036059 /nfs/dbraw/zinc/03/60/59/574036059.db2.gz KGVBIRFJMWTWSY-LURJTMIESA-N 0 0 180.211 0.260 10 0 ACAERN Nc1ncnc(NC/C=C\C2CC2)n1 393609112 574036060 /nfs/dbraw/zinc/03/60/60/574036060.db2.gz DMEPJGCUVKFWPI-UPHRSURJSA-N 0 0 191.238 0.084 10 0 ACAERN CC[C@@H]1CS(=O)(=O)CC[C@H](C)N1 85318368 574036061 /nfs/dbraw/zinc/03/60/61/574036061.db2.gz IXNMJDCCVUQEDX-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN c1nsc(N[C@H]2CCOC2)n1 87788103 574036334 /nfs/dbraw/zinc/03/63/34/574036334.db2.gz DRMPUPYQPPZNJC-YFKPBYRVSA-N 0 0 171.225 0.739 10 0 ACAERN CCOCCN[C@H](C)C(=O)OCC 49372339 574036070 /nfs/dbraw/zinc/03/60/70/574036070.db2.gz OUNXISYWSISJEQ-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN Nc1n[nH]c(=S)n1[C@@H]1CCOC1 87789678 574036080 /nfs/dbraw/zinc/03/60/80/574036080.db2.gz DYYIDNIGPBPWFF-SCSAIBSYSA-N 0 0 186.240 0.484 10 0 ACAERN CN[C@H](NN)c1ccc2c(c1)OCO2 259289202 574036083 /nfs/dbraw/zinc/03/60/83/574036083.db2.gz PUBZZRRUXWGNIJ-SECBINFHSA-N 0 0 195.222 0.097 10 0 ACAERN OCc1cncn1[C@@H]1CCOC1 87790097 574036088 /nfs/dbraw/zinc/03/60/88/574036088.db2.gz YNRZBAJLPVWWNP-SSDOTTSWSA-N 0 0 168.196 0.337 10 0 ACAERN CCOCCN[C@@H](C)C(=O)OCC 49372337 574036092 /nfs/dbraw/zinc/03/60/92/574036092.db2.gz OUNXISYWSISJEQ-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN O=Cc1cncn1[C@@H]1CCOC1 87790055 574036100 /nfs/dbraw/zinc/03/61/00/574036100.db2.gz BHFAYTSPXHIWHC-SSDOTTSWSA-N 0 0 166.180 0.657 10 0 ACAERN Clc1nncn1[C@@H]1CCOC1 87789467 574036106 /nfs/dbraw/zinc/03/61/06/574036106.db2.gz FWXDQZCGNNADKL-RXMQYKEDSA-N 0 0 173.603 0.893 10 0 ACAERN C[C@@H](C[NH3+])CS[C@H](C)C(=O)[O-] 85319523 574036118 /nfs/dbraw/zinc/03/61/18/574036118.db2.gz GLIOYXXDSPYXIR-NTSWFWBYSA-N 0 0 177.269 0.788 10 0 ACAERN Cn1ccc(CC(=O)COC2CC2)n1 716960969 574036124 /nfs/dbraw/zinc/03/61/24/574036124.db2.gz WVCVDKFNMSIYQA-UHFFFAOYSA-N 0 0 194.234 0.711 10 0 ACAERN C[C@H]([NH2+][C@@H](C)c1cc[nH]n1)C(=O)[O-] 49358195 574036132 /nfs/dbraw/zinc/03/61/32/574036132.db2.gz KEZLURGQKPSSIL-WDSKDSINSA-N 0 0 183.211 0.533 10 0 ACAERN C[NH+](C)CC[C@](C)(O)[C@H](F)C(=O)[O-] 715226150 574036133 /nfs/dbraw/zinc/03/61/33/574036133.db2.gz VAUHHSLBMBCNOI-SVRRBLITSA-N 0 0 193.218 0.112 10 0 ACAERN Clc1nncn1[C@H]1CCOC1 87789469 574036134 /nfs/dbraw/zinc/03/61/34/574036134.db2.gz FWXDQZCGNNADKL-YFKPBYRVSA-N 0 0 173.603 0.893 10 0 ACAERN OCc1cc(C[C@@H]2CCOC2)n[nH]1 259290068 574036137 /nfs/dbraw/zinc/03/61/37/574036137.db2.gz QAPVYTHGKOZZFW-ZETCQYMHSA-N 0 0 182.223 0.481 10 0 ACAERN COC[C@H](C)Cc1nc(N)n(C)n1 128202937 574036145 /nfs/dbraw/zinc/03/61/45/574036145.db2.gz SVPQCXXJRJKZGE-ZCFIWIBFSA-N 0 0 184.243 0.222 10 0 ACAERN O=c1ccn([C@H]2CCOC2)c(=S)[nH]1 87789345 574036188 /nfs/dbraw/zinc/03/61/88/574036188.db2.gz MPBWHBYOLDHUKI-LURJTMIESA-N 0 0 198.247 0.867 10 0 ACAERN C[C@H]([NH2+]Cc1ccc(O)cc1)C(=O)[O-] 49352697 574036191 /nfs/dbraw/zinc/03/61/91/574036191.db2.gz BZTAKEMIWBIWTC-ZETCQYMHSA-N 0 0 195.218 0.955 10 0 ACAERN CC[C@@H]1CN[C@@H](C)CCS1(=O)=O 85318378 574036214 /nfs/dbraw/zinc/03/62/14/574036214.db2.gz AOENBEFCRFWYQN-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN O=C(N[C@H]1CCOC1)n1ccnc1 87789175 574036264 /nfs/dbraw/zinc/03/62/64/574036264.db2.gz PSPSAWCJOAUBNO-ZETCQYMHSA-N 0 0 181.195 0.230 10 0 ACAERN C[C@H]1CCS(=O)(=O)C[C@H](C)N1 85318279 574036342 /nfs/dbraw/zinc/03/63/42/574036342.db2.gz UNYVRLOCTYEZSX-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN O=Cc1cncn1[C@H]1CCOC1 87790058 574036272 /nfs/dbraw/zinc/03/62/72/574036272.db2.gz BHFAYTSPXHIWHC-ZETCQYMHSA-N 0 0 166.180 0.657 10 0 ACAERN COCCNc1ncnc(N)c1C 87806849 574038242 /nfs/dbraw/zinc/03/82/42/574038242.db2.gz ORJLPFLNEBKNHN-UHFFFAOYSA-N 0 0 182.227 0.426 10 0 ACAERN CC[C@@H]1CNC[C@H](C)CS1(=O)=O 85340026 574038243 /nfs/dbraw/zinc/03/82/43/574038243.db2.gz ALCTXEWJUIXBRQ-JGVFFNPUSA-N 0 0 191.296 0.419 10 0 ACAERN Nc1cn2ccnc2c(NC2CC2)n1 87807038 574038223 /nfs/dbraw/zinc/03/82/23/574038223.db2.gz BPVXAEVZGACGQH-UHFFFAOYSA-N 0 0 189.222 0.886 10 0 ACAERN C[C@@H]1NC[C@@H](C)CS(=O)(=O)[C@H]1C 85339957 574037249 /nfs/dbraw/zinc/03/72/49/574037249.db2.gz LHSJBPNEHBLQSF-CSMHCCOUSA-N 0 0 191.296 0.418 10 0 ACAERN C[C@@]1(Cn2nnnc2N)CCCS1 87794177 574037264 /nfs/dbraw/zinc/03/72/64/574037264.db2.gz GGHNXGNRBDKORP-ZETCQYMHSA-N 0 0 199.283 0.541 10 0 ACAERN CNc1cncc(N2CCOCC2)n1 87805777 574038231 /nfs/dbraw/zinc/03/82/31/574038231.db2.gz HIRLKVJDLHHSRN-UHFFFAOYSA-N 0 0 194.238 0.355 10 0 ACAERN COc1nc(N)nc(N(C)C(C)C)n1 87806145 574037302 /nfs/dbraw/zinc/03/73/02/574037302.db2.gz MVKZCNOLISGHQK-UHFFFAOYSA-N 0 0 197.242 0.307 10 0 ACAERN C[C@@H](C[NH2+]C(C)(C)[C@H](C)O)C(=O)[O-] 128229931 574037324 /nfs/dbraw/zinc/03/73/24/574037324.db2.gz QIOFWZJNHHSGBO-BQBZGAKWSA-N 0 0 189.255 0.456 10 0 ACAERN CCCNc1cc(NC)nc(N)n1 87806695 574037331 /nfs/dbraw/zinc/03/73/31/574037331.db2.gz IWIQEXYNSJCONF-UHFFFAOYSA-N 0 0 181.243 0.922 10 0 ACAERN O=C1CCCNN1CC1CC1 258470517 574037374 /nfs/dbraw/zinc/03/73/74/574037374.db2.gz IDDZNBSRDYKSQU-UHFFFAOYSA-N 0 0 154.213 0.523 10 0 ACAERN Nc1ncc(F)c(N2CCOCC2)n1 87805757 574037414 /nfs/dbraw/zinc/03/74/14/574037414.db2.gz NFPMGBMJUCRJLH-UHFFFAOYSA-N 0 0 198.201 0.035 10 0 ACAERN C[C@H](O)C(C)(C)[NH2+]C[C@@H](C)C(=O)[O-] 128230144 574037472 /nfs/dbraw/zinc/03/74/72/574037472.db2.gz QIOFWZJNHHSGBO-RQJHMYQMSA-N 0 0 189.255 0.456 10 0 ACAERN CC[C@H](C)Nc1cc(N)nc(N)n1 87806970 574037493 /nfs/dbraw/zinc/03/74/93/574037493.db2.gz CCMZCIARTORDIH-YFKPBYRVSA-N 0 0 181.243 0.851 10 0 ACAERN CC[C@H]1CS(=O)(=O)C[C@@H](C)CN1 85340015 574037499 /nfs/dbraw/zinc/03/74/99/574037499.db2.gz YIFUFDJQTYZSJO-YUMQZZPRSA-N 0 0 191.296 0.419 10 0 ACAERN CN(C)c1nc(N)ncc1Cl 87806460 574037521 /nfs/dbraw/zinc/03/75/21/574037521.db2.gz LFAKLPJLQCHDLE-UHFFFAOYSA-N 0 0 172.619 0.778 10 0 ACAERN CNc1cc(NC2CC2)nc(N)n1 87807111 574037562 /nfs/dbraw/zinc/03/75/62/574037562.db2.gz NPALMGYXUDIBFK-UHFFFAOYSA-N 0 0 179.227 0.675 10 0 ACAERN CCc1csc2nc(N)nn12 259292441 574037567 /nfs/dbraw/zinc/03/75/67/574037567.db2.gz RZNHCRVZLASHEW-UHFFFAOYSA-N 0 0 168.225 0.935 10 0 ACAERN CCNc1ncnc(NCCO)c1C 87806510 574037580 /nfs/dbraw/zinc/03/75/80/574037580.db2.gz HSDIMAKLLFAOME-UHFFFAOYSA-N 0 0 196.254 0.621 10 0 ACAERN CC[C@@H]1CS(=O)(=O)C[C@H](C)CN1 85340010 574037582 /nfs/dbraw/zinc/03/75/82/574037582.db2.gz YIFUFDJQTYZSJO-HTQZYQBOSA-N 0 0 191.296 0.419 10 0 ACAERN Cc1cnn2c(C)cc(N)nc12 258470534 574037601 /nfs/dbraw/zinc/03/76/01/574037601.db2.gz IEOLPWHSDHKKFL-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN O=C1C[C@H](C[C@H]2CCOC2)C(=O)N1 112557350 574038252 /nfs/dbraw/zinc/03/82/52/574038252.db2.gz FWZUFBVWJRHYKK-RQJHMYQMSA-N 0 0 183.207 0.076 10 0 ACAERN CCOc1nc(N)nc(NC2CC2)n1 87807039 574037688 /nfs/dbraw/zinc/03/76/88/574037688.db2.gz JESNLGAGWXUCGQ-UHFFFAOYSA-N 0 0 195.226 0.427 10 0 ACAERN CC[C@@H](C)Nc1cc(N)nc(N)n1 87806969 574037708 /nfs/dbraw/zinc/03/77/08/574037708.db2.gz CCMZCIARTORDIH-RXMQYKEDSA-N 0 0 181.243 0.851 10 0 ACAERN C[C@H]1CNC[C@@H](C)S(=O)(=O)C1 85339897 574037761 /nfs/dbraw/zinc/03/77/61/574037761.db2.gz BMQMEROCKPDZQJ-NKWVEPMBSA-N 0 0 177.269 0.029 10 0 ACAERN CNc1cncc(N(C)C)n1 87806450 574037766 /nfs/dbraw/zinc/03/77/66/574037766.db2.gz QHPXJGHCMMCVIP-UHFFFAOYSA-N 0 0 152.201 0.584 10 0 ACAERN Cc1c(N)ncnc1NC1CC1 87807074 574037785 /nfs/dbraw/zinc/03/77/85/574037785.db2.gz NRPJTDQNEPBUBZ-UHFFFAOYSA-N 0 0 164.212 0.942 10 0 ACAERN Nc1nc(Cl)cc(OCCO)n1 87795626 574037798 /nfs/dbraw/zinc/03/77/98/574037798.db2.gz GIMUDHYDSPVGSQ-UHFFFAOYSA-N 0 0 189.602 0.083 10 0 ACAERN C[C@@H](CC[NH3+])SCC(=O)[O-] 85341121 574037852 /nfs/dbraw/zinc/03/78/52/574037852.db2.gz UVYQBRINONJWPU-YFKPBYRVSA-N 0 0 163.242 0.542 10 0 ACAERN CNc1cc(NCCOC)nc(N)n1 87806883 574037887 /nfs/dbraw/zinc/03/78/87/574037887.db2.gz OTGFRFGBJHQDFW-UHFFFAOYSA-N 0 0 197.242 0.159 10 0 ACAERN Cc1c(N)ncnc1N1CCCC1 87805724 574037898 /nfs/dbraw/zinc/03/78/98/574037898.db2.gz YKHAJPZMVANCPE-UHFFFAOYSA-N 0 0 178.239 0.967 10 0 ACAERN CNc1cc(N(C)C(C)C)nc(N)n1 87806183 574037928 /nfs/dbraw/zinc/03/79/28/574037928.db2.gz DCAMZMYLOVYYKA-UHFFFAOYSA-N 0 0 195.270 0.945 10 0 ACAERN CC[C@@H]1CS(=O)(=O)C[C@@H](C)CN1 85340013 574037962 /nfs/dbraw/zinc/03/79/62/574037962.db2.gz YIFUFDJQTYZSJO-JGVFFNPUSA-N 0 0 191.296 0.419 10 0 ACAERN CCNc1ncc(C)c(NCCO)n1 87806588 574038002 /nfs/dbraw/zinc/03/80/02/574038002.db2.gz MENMRUJJRPBSJO-UHFFFAOYSA-N 0 0 196.254 0.621 10 0 ACAERN Cc1cnc(N)nc1N(C)C 87806459 574038010 /nfs/dbraw/zinc/03/80/10/574038010.db2.gz FOHUOHPFWJVYJG-UHFFFAOYSA-N 0 0 152.201 0.433 10 0 ACAERN Cc1cnc(N)nc1N1CCCC1 87805738 574038033 /nfs/dbraw/zinc/03/80/33/574038033.db2.gz AUZHAMVRSVYZSK-UHFFFAOYSA-N 0 0 178.239 0.967 10 0 ACAERN CC[C@H]1CNC[C@H](C)CS1(=O)=O 85340028 574038038 /nfs/dbraw/zinc/03/80/38/574038038.db2.gz ALCTXEWJUIXBRQ-YUMQZZPRSA-N 0 0 191.296 0.419 10 0 ACAERN C[C@H]1CNC[C@@H](C)CS1(=O)=O 85339889 574038062 /nfs/dbraw/zinc/03/80/62/574038062.db2.gz BMQMEROCKPDZQJ-RQJHMYQMSA-N 0 0 177.269 0.029 10 0 ACAERN CNc1ncc(C)c(N(C)C)n1 87806456 574038078 /nfs/dbraw/zinc/03/80/78/574038078.db2.gz PDFVFSTZYHYBDI-UHFFFAOYSA-N 0 0 166.228 0.893 10 0 ACAERN COc1nc(N)nc(NCC(C)C)n1 87807152 574038147 /nfs/dbraw/zinc/03/81/47/574038147.db2.gz IVKCLTYWLZRRPT-UHFFFAOYSA-N 0 0 197.242 0.530 10 0 ACAERN CO[C@@H](C)C[C@H](O)Cc1ncnn1C 128215554 574038169 /nfs/dbraw/zinc/03/81/69/574038169.db2.gz PZFWYKJZZVNOLK-YUMQZZPRSA-N 0 0 199.254 0.144 10 0 ACAERN O=C1C[C@H](Cc2ccoc2)C(=O)N1 112557360 574038241 /nfs/dbraw/zinc/03/82/41/574038241.db2.gz VDBTZASANZNXLK-ZETCQYMHSA-N 0 0 179.175 0.485 10 0 ACAERN CN[C@H](C(=O)OC)C1CSC1 215518059 574040098 /nfs/dbraw/zinc/04/00/98/574040098.db2.gz BEMBCHUIQYTUTO-LURJTMIESA-N 0 0 175.253 0.110 10 0 ACAERN CNc1cncc(NC(C)(C)CO)n1 87810922 574040099 /nfs/dbraw/zinc/04/00/99/574040099.db2.gz XMNALAXBSTYPMR-UHFFFAOYSA-N 0 0 196.254 0.701 10 0 ACAERN CNc1nccc(NC[C@@H](C)O)n1 87811241 574040103 /nfs/dbraw/zinc/04/01/03/574040103.db2.gz REQWXGTWABPTKM-ZCFIWIBFSA-N 0 0 182.227 0.311 10 0 ACAERN O=C1C[C@H](CC2CC2)C(=O)N1 112557486 574040106 /nfs/dbraw/zinc/04/01/06/574040106.db2.gz JAJKLZODDHWYLH-LURJTMIESA-N 0 0 153.181 0.449 10 0 ACAERN O=C1C[C@@H](Cc2ccccn2)C(=O)N1 112557242 574040110 /nfs/dbraw/zinc/04/01/10/574040110.db2.gz WAKSFKJWJUATFJ-SSDOTTSWSA-N 0 0 190.202 0.287 10 0 ACAERN CNc1nc(N)ncc1C 87807340 574040111 /nfs/dbraw/zinc/04/01/11/574040111.db2.gz JORJHMKLBKWNGY-UHFFFAOYSA-N 0 0 138.174 0.409 10 0 ACAERN CN(c1cc(N)ncn1)C1CC1 87808852 574040135 /nfs/dbraw/zinc/04/01/35/574040135.db2.gz UNZCEZCTANKNRK-UHFFFAOYSA-N 0 0 164.212 0.657 10 0 ACAERN Cc1cnc(N)nc1NCCCO 87808548 574041063 /nfs/dbraw/zinc/04/10/63/574041063.db2.gz DGBGPJBIYRBNQI-UHFFFAOYSA-N 0 0 182.227 0.162 10 0 ACAERN CCN(C)c1nc(NC)nc(OC)n1 87808703 574041077 /nfs/dbraw/zinc/04/10/77/574041077.db2.gz DYCJNGKPWAVXPO-UHFFFAOYSA-N 0 0 197.242 0.378 10 0 ACAERN CCc1c(N)ncnc1NC[C@@H](C)O 87811031 574041081 /nfs/dbraw/zinc/04/10/81/574041081.db2.gz HBJXKSSPHVVXLC-ZCFIWIBFSA-N 0 0 196.254 0.414 10 0 ACAERN COC(=O)[C@@H](C)C[C@@H]1CCCNC1=O 215514003 574040058 /nfs/dbraw/zinc/04/00/58/574040058.db2.gz SJXVONBSMINWRW-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN C[C@H]1CS(=O)(=O)[C@H](C)CCN1 85344322 574040067 /nfs/dbraw/zinc/04/00/67/574040067.db2.gz FCOYMZBZRYDZPP-NKWVEPMBSA-N 0 0 177.269 0.172 10 0 ACAERN CCNc1ncnc(N)c1C 87807443 574040072 /nfs/dbraw/zinc/04/00/72/574040072.db2.gz PVXPSABFEMUOGD-UHFFFAOYSA-N 0 0 152.201 0.799 10 0 ACAERN CC[C@H]1CS(=O)(=O)C[C@H](CC)N1 85348385 574040073 /nfs/dbraw/zinc/04/00/73/574040073.db2.gz KMXYPQIYJPTMCZ-YUMQZZPRSA-N 0 0 191.296 0.562 10 0 ACAERN CNc1nccc(N[C@@H](C)COC)n1 87807873 574041091 /nfs/dbraw/zinc/04/10/91/574041091.db2.gz IRGUGKRTOGETMW-ZETCQYMHSA-N 0 0 196.254 0.965 10 0 ACAERN CC[C@@H]1CS(=O)(=O)[C@H](CC)CN1 85348391 574040151 /nfs/dbraw/zinc/04/01/51/574040151.db2.gz HDLBAASRPYDEAW-HTQZYQBOSA-N 0 0 191.296 0.562 10 0 ACAERN COc1nc(N)nc(NCC2CC2)n1 87807581 574040179 /nfs/dbraw/zinc/04/01/79/574040179.db2.gz QLHNFFUNFWWOGR-UHFFFAOYSA-N 0 0 195.226 0.284 10 0 ACAERN Cc1cnc(N)nc1NC[C@@H](C)O 87811171 574040184 /nfs/dbraw/zinc/04/01/84/574040184.db2.gz XYIMZRUEKVUHAZ-ZCFIWIBFSA-N 0 0 182.227 0.160 10 0 ACAERN CC[C@@H]1CS(=O)(=O)[C@H](C)[C@H](C)N1 85348360 574040187 /nfs/dbraw/zinc/04/01/87/574040187.db2.gz ISHQOPJSTFEBCU-XLPZGREQSA-N 0 0 191.296 0.560 10 0 ACAERN CC[C@@](C)(CO)N1C(=O)C[C@@H](C)C1=O 112620245 574040204 /nfs/dbraw/zinc/04/02/04/574040204.db2.gz WJWYIEBMOPVTTJ-XCBNKYQSSA-N 0 0 199.250 0.542 10 0 ACAERN CCNc1nccc(NC[C@H](C)O)n1 87811193 574040219 /nfs/dbraw/zinc/04/02/19/574040219.db2.gz JLBNHGNOKAFYQO-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN CNc1ncc(C)c(N[C@@H](C)CO)n1 87811472 574040285 /nfs/dbraw/zinc/04/02/85/574040285.db2.gz OKOWCFWEKMUGPT-ZETCQYMHSA-N 0 0 196.254 0.619 10 0 ACAERN CNc1nc(N)nc(OC(C)C)n1 87807297 574040314 /nfs/dbraw/zinc/04/03/14/574040314.db2.gz GINUTQZIVKKFLV-UHFFFAOYSA-N 0 0 183.215 0.283 10 0 ACAERN Cc1ccc(C[C@H]2CC(=O)NC2=O)o1 112557441 574040324 /nfs/dbraw/zinc/04/03/24/574040324.db2.gz KLWCQGBPBNNMMU-ZETCQYMHSA-N 0 0 193.202 0.793 10 0 ACAERN 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[NH3+]C1(c2n[n-]c(=S)o2)CC1 259297370 574042438 /nfs/dbraw/zinc/04/24/38/574042438.db2.gz UWYVAAMIXUTIBX-UHFFFAOYSA-N 0 0 157.198 0.306 10 0 ACAERN CNc1cc(NCC2CC2)nc(N)n1 87807619 574042450 /nfs/dbraw/zinc/04/24/50/574042450.db2.gz WZGZPHNTTXCDLY-UHFFFAOYSA-N 0 0 193.254 0.922 10 0 ACAERN CC(=O)C[C@@H]1C[C@@]1(C)O 211507158 574042451 /nfs/dbraw/zinc/04/24/51/574042451.db2.gz RQAPUQBXRJALKG-RNFRBKRXSA-N 0 0 128.171 0.736 10 0 ACAERN CCN(C)c1nc(N)ncc1C 87808760 574042474 /nfs/dbraw/zinc/04/24/74/574042474.db2.gz JZMBGPQFAKUFPY-UHFFFAOYSA-N 0 0 166.228 0.823 10 0 ACAERN CCNc1nc(N)ncc1F 87807419 574042505 /nfs/dbraw/zinc/04/25/05/574042505.db2.gz DCEXNSRNCTYJDZ-UHFFFAOYSA-N 0 0 156.164 0.630 10 0 ACAERN CNc1ncnc(NC)c1C 87807343 574042526 /nfs/dbraw/zinc/04/25/26/574042526.db2.gz MNQZMFCDOBMEFT-UHFFFAOYSA-N 0 0 152.201 0.868 10 0 ACAERN CCc1noc(C(=O)OC)c1N 259297084 574042667 /nfs/dbraw/zinc/04/26/67/574042667.db2.gz BKWVOLWNQZWWMF-UHFFFAOYSA-N 0 0 170.168 0.606 10 0 ACAERN C[C@H]1CNC(C)(C)CS1(=O)=O 85350310 574042706 /nfs/dbraw/zinc/04/27/06/574042706.db2.gz NUYBXNVTJJUINP-LURJTMIESA-N 0 0 177.269 0.172 10 0 ACAERN CC[C@@H]1CNC(C)(C)CS1(=O)=O 85350395 574042711 /nfs/dbraw/zinc/04/27/11/574042711.db2.gz SVZUSOXSPGGGHJ-SSDOTTSWSA-N 0 0 191.296 0.562 10 0 ACAERN CC[S@@](=O)CC(OC)OC 85352413 574042725 /nfs/dbraw/zinc/04/27/25/574042725.db2.gz CJPHJMFLHNKEEY-JTQLQIEISA-N 0 0 166.242 0.374 10 0 ACAERN Nc1cccc2c1NCC(=O)O2 259294431 574042773 /nfs/dbraw/zinc/04/27/73/574042773.db2.gz QKGGHCSRMUPYKF-UHFFFAOYSA-N 0 0 164.164 0.600 10 0 ACAERN C[C@H]1NC(C)(C)CS(=O)(=O)[C@@H]1C 85350317 574042781 /nfs/dbraw/zinc/04/27/81/574042781.db2.gz CDGUYPFGAXRMEL-RNFRBKRXSA-N 0 0 191.296 0.560 10 0 ACAERN CCCSC1(CO)COC1 259295561 574042807 /nfs/dbraw/zinc/04/28/07/574042807.db2.gz TVNZOPCHLVFQFE-UHFFFAOYSA-N 0 0 162.254 0.891 10 0 ACAERN CNc1cc(NC[C@@H](C)CO)ncn1 87831939 574042844 /nfs/dbraw/zinc/04/28/44/574042844.db2.gz ZWCIFAMBYVORAO-SSDOTTSWSA-N 0 0 196.254 0.559 10 0 ACAERN CNc1nccc(N(C)C[C@@H](C)O)n1 87826898 574042878 /nfs/dbraw/zinc/04/28/78/574042878.db2.gz LEGDBGNZZXOGRM-SSDOTTSWSA-N 0 0 196.254 0.335 10 0 ACAERN Cc1cnc(N)nc1N(C)C[C@@H](C)O 87826847 574042918 /nfs/dbraw/zinc/04/29/18/574042918.db2.gz RCVDIVRDWCCYQN-SSDOTTSWSA-N 0 0 196.254 0.184 10 0 ACAERN CNc1cc(N[C@@H]2C[C@H]2C)nc(N)n1 87827741 574042946 /nfs/dbraw/zinc/04/29/46/574042946.db2.gz JMMPOJNEBPUBHB-PHDIDXHHSA-N 0 0 193.254 0.921 10 0 ACAERN CNc1cncc(N(C)C[C@@H](C)O)n1 87826830 574042966 /nfs/dbraw/zinc/04/29/66/574042966.db2.gz CQCIZJJIUZHGCI-SSDOTTSWSA-N 0 0 196.254 0.335 10 0 ACAERN COc1nc(N)nc(N[C@@H]2C[C@H]2C)n1 87827446 574043155 /nfs/dbraw/zinc/04/31/55/574043155.db2.gz XWWWBHWLGKHOCA-RFZPGFLSSA-N 0 0 195.226 0.283 10 0 ACAERN COc1nc(N)nc(N[C@H]2C[C@@H]2C)n1 87827444 574043139 /nfs/dbraw/zinc/04/31/39/574043139.db2.gz XWWWBHWLGKHOCA-WHFBIAKZSA-N 0 0 195.226 0.283 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cc(N)nc(N)n1 87827518 574043206 /nfs/dbraw/zinc/04/32/06/574043206.db2.gz GJSZCSDIDSWLPZ-RFZPGFLSSA-N 0 0 179.227 0.461 10 0 ACAERN CCNc1cn2ccnc2c(N)n1 87821087 574043219 /nfs/dbraw/zinc/04/32/19/574043219.db2.gz UCKBDJQWZHOQTC-UHFFFAOYSA-N 0 0 177.211 0.743 10 0 ACAERN Nc1nccc(SC2COC2)n1 87852159 574046766 /nfs/dbraw/zinc/04/67/66/574046766.db2.gz AXZOMQUTIICWFV-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN CCc1nccn1-c1cc(N)ncn1 87839697 574046142 /nfs/dbraw/zinc/04/61/42/574046142.db2.gz XGJHDHSVJVAYCH-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Nc1nccc(O[C@@H]2CCOC2)n1 87848828 574046844 /nfs/dbraw/zinc/04/68/44/574046844.db2.gz YMHHPDVFOJDHMH-ZCFIWIBFSA-N 0 0 181.195 0.227 10 0 ACAERN Nc1cc(OC[C@H]2CCOC2)ncn1 87842776 574046779 /nfs/dbraw/zinc/04/67/79/574046779.db2.gz GETYSZPIQYZPPS-ZETCQYMHSA-N 0 0 195.222 0.474 10 0 ACAERN Nc1cc(SC2COC2)nc(N)n1 87852130 574046848 /nfs/dbraw/zinc/04/68/48/574046848.db2.gz OSVRIPYPTOFGDE-UHFFFAOYSA-N 0 0 198.251 0.132 10 0 ACAERN Cc1ccc2n1CC[NH2+][C@@H]2CO 113186410 574046856 /nfs/dbraw/zinc/04/68/56/574046856.db2.gz PDDSXIMSRCERPU-MRVPVSSYSA-N 0 0 166.224 0.433 10 0 ACAERN Nc1ncc(Cl)c(-n2cncn2)n1 87839281 574046443 /nfs/dbraw/zinc/04/64/43/574046443.db2.gz ZRMFIPSMDICHOH-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN CO[C@H](C)O[C@@H](C)O 113220111 574046903 /nfs/dbraw/zinc/04/69/03/574046903.db2.gz IQBKLLMXTSRNJB-WHFBIAKZSA-N 0 0 120.148 0.334 10 0 ACAERN C[NH2+][C@H](C)c1ccc(C(=O)[O-])[nH]1 258526302 574046905 /nfs/dbraw/zinc/04/69/05/574046905.db2.gz MVZMBGLTTDYTGQ-RXMQYKEDSA-N 0 0 168.196 0.993 10 0 ACAERN N#CNC(=N)Nc1ccncc1 113230429 574046906 /nfs/dbraw/zinc/04/69/06/574046906.db2.gz YCGAVFPUGYAWAX-UHFFFAOYSA-N 0 0 161.168 0.499 10 0 ACAERN Cc1cnc(N)nc1O[C@H]1CCOC1 87848855 574046910 /nfs/dbraw/zinc/04/69/10/574046910.db2.gz RMRDJIMSJMLXRM-ZETCQYMHSA-N 0 0 195.222 0.535 10 0 ACAERN CNc1ncc(C)c(SCCO)n1 87850610 574046914 /nfs/dbraw/zinc/04/69/14/574046914.db2.gz SVDCVPHSBSJNLP-UHFFFAOYSA-N 0 0 199.279 0.911 10 0 ACAERN C[C@@H](C[NH+]1CC=CC1)C(=O)[O-] 113215518 574046915 /nfs/dbraw/zinc/04/69/15/574046915.db2.gz ZIQWLZXWKWHBGR-ZETCQYMHSA-N 0 0 155.197 0.579 10 0 ACAERN O=CNc1cc2c(cc1F)CC(=O)N2 113224871 574046940 /nfs/dbraw/zinc/04/69/40/574046940.db2.gz PAYCICMULRNKAC-UHFFFAOYSA-N 0 0 194.165 0.889 10 0 ACAERN Cc1cnc(N)nc1SC1COC1 87852157 574046960 /nfs/dbraw/zinc/04/69/60/574046960.db2.gz CWFKLJARLZQMMO-UHFFFAOYSA-N 0 0 197.263 0.858 10 0 ACAERN CNc1cc(O[C@H]2CCOC2)ncn1 87848867 574046963 /nfs/dbraw/zinc/04/69/63/574046963.db2.gz PPWJAZUENPMWKF-ZETCQYMHSA-N 0 0 195.222 0.686 10 0 ACAERN Nc1ccc(C2(O)CCOCC2)nc1 197942263 574046967 /nfs/dbraw/zinc/04/69/67/574046967.db2.gz ALGLNPCFMUIMJH-UHFFFAOYSA-N 0 0 194.234 0.662 10 0 ACAERN Nc1ncc(F)c(O[C@H]2CCOC2)n1 87848861 574047073 /nfs/dbraw/zinc/04/70/73/574047073.db2.gz SHVUNLACROLWAP-YFKPBYRVSA-N 0 0 199.185 0.366 10 0 ACAERN C[C@@H](O)O[C@H](C)N(C)C 112979723 574045191 /nfs/dbraw/zinc/04/51/91/574045191.db2.gz HOWAHBOFCDMFEA-RITPCOANSA-N 0 0 133.191 0.249 10 0 ACAERN Nc1ncc(Cl)c(OCCO)n1 87841610 574045206 /nfs/dbraw/zinc/04/52/06/574045206.db2.gz TZBUBAWYZJRUFJ-UHFFFAOYSA-N 0 0 189.602 0.083 10 0 ACAERN Nc1nccc(OCC2CC2)n1 87841654 574045207 /nfs/dbraw/zinc/04/52/07/574045207.db2.gz PFWJBGMJCASSKJ-UHFFFAOYSA-N 0 0 165.196 0.848 10 0 ACAERN Nc1cc(OCC2CC2)ncn1 87841642 574045211 /nfs/dbraw/zinc/04/52/11/574045211.db2.gz CXFAHUQSTWPNFN-UHFFFAOYSA-N 0 0 165.196 0.848 10 0 ACAERN CNc1ncc(F)c(OC)n1 87840810 574045214 /nfs/dbraw/zinc/04/52/14/574045214.db2.gz QBHZEVHIIFHFRX-UHFFFAOYSA-N 0 0 157.148 0.666 10 0 ACAERN Cc1cnc(N)nc1NCC(C)(C)O 87832101 574045215 /nfs/dbraw/zinc/04/52/15/574045215.db2.gz NVTIRVHPHZQZTM-UHFFFAOYSA-N 0 0 196.254 0.550 10 0 ACAERN CCc1nccn1-c1ccnc(N)n1 87839706 574045221 /nfs/dbraw/zinc/04/52/21/574045221.db2.gz BDIXXJCZHQAXRK-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Nc1cc(-n2cc(Cl)cn2)ncn1 87839593 574045227 /nfs/dbraw/zinc/04/52/27/574045227.db2.gz UEGVUFWFTGSPNH-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN COc1nc(N)nc(OC(C)C)n1 87840834 574045229 /nfs/dbraw/zinc/04/52/29/574045229.db2.gz MPEJDWZRLJWWGA-UHFFFAOYSA-N 0 0 184.199 0.250 10 0 ACAERN CCNc1nccc(-n2cncn2)n1 87839298 574045236 /nfs/dbraw/zinc/04/52/36/574045236.db2.gz TUYJCRVVKNWVFC-UHFFFAOYSA-N 0 0 190.210 0.489 10 0 ACAERN O=C([O-])[C@@H](C1CC1)[NH+]1CC=CC1 113215526 574047075 /nfs/dbraw/zinc/04/70/75/574047075.db2.gz MWXBCHIZZAAXIF-MRVPVSSYSA-N 0 0 167.208 0.721 10 0 ACAERN Nc1ncc(F)c(-n2ccnc2)n1 87839337 574045243 /nfs/dbraw/zinc/04/52/43/574045243.db2.gz OXHHNDZHAUBCMV-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN CNc1cncc(-n2cccn2)n1 87839223 574045249 /nfs/dbraw/zinc/04/52/49/574045249.db2.gz KOQLKIHPUYRKTE-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CCNc1ncc(C)c(=O)[nH]1 87841805 574045251 /nfs/dbraw/zinc/04/52/51/574045251.db2.gz VQKXNDROOPLYIE-UHFFFAOYSA-N 0 0 153.185 0.510 10 0 ACAERN Cc1cnn(-c2nc(N)ncc2C)c1 87839520 574045257 /nfs/dbraw/zinc/04/52/57/574045257.db2.gz LYSHQGHBHMWLGD-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@H](ON)C(=O)N[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C 717006399 574045266 /nfs/dbraw/zinc/04/52/66/574045266.db2.gz RZJCXTQUBXMREC-OFPUPOEVSA-N 0 0 198.266 0.426 10 0 ACAERN CNc1cncc(NC2CC(O)C2)n1 87837488 574045275 /nfs/dbraw/zinc/04/52/75/574045275.db2.gz DFJSPUMVVFBDNA-UHFFFAOYSA-N 0 0 194.238 0.454 10 0 ACAERN O=C1N[C@@H](CO)[C@@H](c2cccs2)O1 209677106 574045278 /nfs/dbraw/zinc/04/52/78/574045278.db2.gz ZSWZMWMZHVGDCI-FSPLSTOPSA-N 0 0 199.231 0.890 10 0 ACAERN CNc1cc(O[C@@H]2CCOC2)ncn1 87848866 574046972 /nfs/dbraw/zinc/04/69/72/574046972.db2.gz PPWJAZUENPMWKF-SSDOTTSWSA-N 0 0 195.222 0.686 10 0 ACAERN CNc1ncc(F)c(-n2cccn2)n1 87839196 574045295 /nfs/dbraw/zinc/04/52/95/574045295.db2.gz FPYPUVOULVEJJL-UHFFFAOYSA-N 0 0 193.185 0.843 10 0 ACAERN O[C@@H]1CCCCN1O 113148853 574045307 /nfs/dbraw/zinc/04/53/07/574045307.db2.gz GBFWRNRCKSYGEW-RXMQYKEDSA-N 0 0 117.148 0.180 10 0 ACAERN Cc1nc(C)n(-c2ccnc(N)n2)n1 87839673 574045310 /nfs/dbraw/zinc/04/53/10/574045310.db2.gz QBGACKZIQHJBOF-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Cc1cnn(-c2cc(N)nc(C)n2)c1 87839525 574045318 /nfs/dbraw/zinc/04/53/18/574045318.db2.gz CTORYTLHCCQAPB-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CNc1nc(C)cc(OCCO)n1 87841559 574045332 /nfs/dbraw/zinc/04/53/32/574045332.db2.gz AHHNLJLXTLSYTJ-UHFFFAOYSA-N 0 0 183.211 0.198 10 0 ACAERN CCc1c(NC)nc[nH]c1=O 87841834 574045337 /nfs/dbraw/zinc/04/53/37/574045337.db2.gz ZWRWAVKODNKHJD-UHFFFAOYSA-N 0 0 153.185 0.374 10 0 ACAERN CC1(c2nc(N)n[nH]2)CCC1 259298834 574045353 /nfs/dbraw/zinc/04/53/53/574045353.db2.gz NACVFXMMVGXAJA-UHFFFAOYSA-N 0 0 152.201 0.829 10 0 ACAERN CCCNc1cc(=O)[nH]cn1 87841787 574045361 /nfs/dbraw/zinc/04/53/61/574045361.db2.gz XYXQJPDKEKYIBQ-UHFFFAOYSA-N 0 0 153.185 0.592 10 0 ACAERN CNc1nc[nH]c(=O)c1C(C)C 87841835 574045371 /nfs/dbraw/zinc/04/53/71/574045371.db2.gz BIDFWZJHNRNURA-UHFFFAOYSA-N 0 0 167.212 0.935 10 0 ACAERN CNc1cc(NC2CC(O)C2)ncn1 87837453 574045374 /nfs/dbraw/zinc/04/53/74/574045374.db2.gz BCGQDLWYAUSWEA-UHFFFAOYSA-N 0 0 194.238 0.454 10 0 ACAERN Cn1ccc(Nc2cc(N)ncn2)n1 87838646 574045403 /nfs/dbraw/zinc/04/54/03/574045403.db2.gz JDWHJVGQBPHBGU-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CNc1ncc(C)c(OCCO)n1 87841534 574045407 /nfs/dbraw/zinc/04/54/07/574045407.db2.gz AYBNKWMBJRGYBL-UHFFFAOYSA-N 0 0 183.211 0.198 10 0 ACAERN COc1nc(N)nc(OC(C)(C)C)n1 87840251 574045411 /nfs/dbraw/zinc/04/54/11/574045411.db2.gz KKQSZEGPSIJSKB-UHFFFAOYSA-N 0 0 198.226 0.640 10 0 ACAERN CCCOc1cc(NC)nc(N)n1 87841920 574045418 /nfs/dbraw/zinc/04/54/18/574045418.db2.gz ANSKWBGZLREMGX-UHFFFAOYSA-N 0 0 182.227 0.889 10 0 ACAERN Cc1ccn(-c2nc(N)ncc2F)n1 87839815 574045427 /nfs/dbraw/zinc/04/54/27/574045427.db2.gz QCDFCJLWPGUFFD-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN CNc1cncc(NCC(C)(C)O)n1 87832096 574045428 /nfs/dbraw/zinc/04/54/28/574045428.db2.gz DAYRVJDZJFDHCT-UHFFFAOYSA-N 0 0 196.254 0.701 10 0 ACAERN CCc1c(N)ncnc1-n1cccn1 87839219 574045431 /nfs/dbraw/zinc/04/54/31/574045431.db2.gz FYELBDFERXIYTO-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CNc1ncnc(-n2cncn2)c1C 87839309 574045434 /nfs/dbraw/zinc/04/54/34/574045434.db2.gz XJVATRPMXLSQBN-UHFFFAOYSA-N 0 0 190.210 0.407 10 0 ACAERN CNc1nccc(-n2ccnc2)n1 87839357 574045435 /nfs/dbraw/zinc/04/54/35/574045435.db2.gz DBBOLGDWQCOUFO-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CCNc1cc(OCC)nc(N)n1 87840842 574045456 /nfs/dbraw/zinc/04/54/56/574045456.db2.gz WQYGENNGSNDGJL-UHFFFAOYSA-N 0 0 182.227 0.889 10 0 ACAERN CC(C)C[C@@H](O)[C@@H](C)O 113142821 574045463 /nfs/dbraw/zinc/04/54/63/574045463.db2.gz TZTVPRXOBDHAMM-RNFRBKRXSA-N 0 0 132.203 0.774 10 0 ACAERN CCOc1cncc(NC)n1 87840860 574045467 /nfs/dbraw/zinc/04/54/67/574045467.db2.gz DJCUDDXBLHCMKJ-UHFFFAOYSA-N 0 0 153.185 0.917 10 0 ACAERN CNCS(=O)(=O)c1ccccc1 259299731 574045471 /nfs/dbraw/zinc/04/54/71/574045471.db2.gz UEWWEVMGGGXWLI-UHFFFAOYSA-N 0 0 185.248 0.637 10 0 ACAERN CCCNc1ncc(C)c(=O)[nH]1 87841839 574045472 /nfs/dbraw/zinc/04/54/72/574045472.db2.gz VOWREPFXKQVHAU-UHFFFAOYSA-N 0 0 167.212 0.900 10 0 ACAERN CC(C)COc1cc(N)nc(N)n1 87841195 574045475 /nfs/dbraw/zinc/04/54/75/574045475.db2.gz MUQUWSLXHQSYBB-UHFFFAOYSA-N 0 0 182.227 0.676 10 0 ACAERN O=C1N[C@@H]([C@@H](O)c2cccs2)CO1 209677070 574045476 /nfs/dbraw/zinc/04/54/76/574045476.db2.gz VFWJRAJDJZITAO-IYSWYEEDSA-N 0 0 199.231 0.890 10 0 ACAERN CNc1nccc(NC[C@@H](C)CO)n1 87832009 574045480 /nfs/dbraw/zinc/04/54/80/574045480.db2.gz YUYNXLVXVBIBPT-SSDOTTSWSA-N 0 0 196.254 0.559 10 0 ACAERN O[C@H]1CCCCN1O 113148855 574045483 /nfs/dbraw/zinc/04/54/83/574045483.db2.gz GBFWRNRCKSYGEW-YFKPBYRVSA-N 0 0 117.148 0.180 10 0 ACAERN Cc1nc(N)c(C)c(-n2cncn2)n1 87839260 574045486 /nfs/dbraw/zinc/04/54/86/574045486.db2.gz WCMIVXYGQNMDOJ-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CCNc1cc(=O)[nH]c(SC)n1 87841853 574045489 /nfs/dbraw/zinc/04/54/89/574045489.db2.gz GXQVOCVIVFKDPF-UHFFFAOYSA-N 0 0 185.252 0.924 10 0 ACAERN COc1cc(N)cnc1F 113156949 574045496 /nfs/dbraw/zinc/04/54/96/574045496.db2.gz OQCITRPCIHDJQA-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN CC[C@H](O)C(=O)C(C)C 113142786 574045499 /nfs/dbraw/zinc/04/54/99/574045499.db2.gz ZLCCQAHXZMXQEA-LURJTMIESA-N 0 0 130.187 0.982 10 0 ACAERN C[C@@H]1C(=O)C=C(O)[C@H]1C 113146462 574045513 /nfs/dbraw/zinc/04/55/13/574045513.db2.gz BEGWHAMZTVHPHZ-WHFBIAKZSA-N 0 0 126.155 0.801 10 0 ACAERN CC[C@@H](O)C(=O)C(C)C 113142784 574045531 /nfs/dbraw/zinc/04/55/31/574045531.db2.gz ZLCCQAHXZMXQEA-ZCFIWIBFSA-N 0 0 130.187 0.982 10 0 ACAERN C[C@@H](O)[C@H](O)Cc1ccc(O)cc1 113141789 574045539 /nfs/dbraw/zinc/04/55/39/574045539.db2.gz IVLIIEDCXYKJLC-GMSGAONNSA-N 0 0 182.219 0.676 10 0 ACAERN Cc1cc(OCCO)c(O)cn1 113141444 574045543 /nfs/dbraw/zinc/04/55/43/574045543.db2.gz XVWKJKGVSUHXPV-UHFFFAOYSA-N 0 0 169.180 0.467 10 0 ACAERN Cc1c(N)ncnc1N[C@H]1CCOC1 87839063 574045544 /nfs/dbraw/zinc/04/55/44/574045544.db2.gz GMMQWBUGIUSNEH-ZETCQYMHSA-N 0 0 194.238 0.568 10 0 ACAERN C[C@@H]1C(O)=CC(=O)[C@@H]1C 113146460 574045554 /nfs/dbraw/zinc/04/55/54/574045554.db2.gz BEGWHAMZTVHPHZ-SYDPRGILSA-N 0 0 126.155 0.801 10 0 ACAERN CNc1nccc(N[C@H]2CCOC2)n1 87839113 574045575 /nfs/dbraw/zinc/04/55/75/574045575.db2.gz GBJMELGSZJNEPO-ZETCQYMHSA-N 0 0 194.238 0.719 10 0 ACAERN CC[C@@H](OC)[C@H](C)O 113196739 574047088 /nfs/dbraw/zinc/04/70/88/574047088.db2.gz KDOAUFCGWZGCFP-NTSWFWBYSA-N 0 0 118.176 0.792 10 0 ACAERN CCNc1cc(-n2cncn2)ncn1 87839313 574045580 /nfs/dbraw/zinc/04/55/80/574045580.db2.gz OTWVHYDJGPQEIN-UHFFFAOYSA-N 0 0 190.210 0.489 10 0 ACAERN Nc1nccc(OC[C@@H]2CCCO2)n1 87841409 574045582 /nfs/dbraw/zinc/04/55/82/574045582.db2.gz LQUOFXCKSITNDS-ZETCQYMHSA-N 0 0 195.222 0.617 10 0 ACAERN CC[C@H](C)N(C)c1cncc(=NN)[nH]1 87852626 574046761 /nfs/dbraw/zinc/04/67/61/574046761.db2.gz ACOKWVHVQZWWQL-ZETCQYMHSA-N 0 0 195.270 0.997 10 0 ACAERN C[C@H]1C(=O)C=C(O)[C@@H]1C 113146458 574045599 /nfs/dbraw/zinc/04/55/99/574045599.db2.gz BEGWHAMZTVHPHZ-RFZPGFLSSA-N 0 0 126.155 0.801 10 0 ACAERN CC[C@@H](C)[C@H](O)C(C)=O 113143082 574045621 /nfs/dbraw/zinc/04/56/21/574045621.db2.gz FELYPTQBPAKDMR-VDTYLAMSSA-N 0 0 130.187 0.982 10 0 ACAERN CC[C@H](O)[C@@H](O)C(C)C 113141695 574045630 /nfs/dbraw/zinc/04/56/30/574045630.db2.gz LJSJWFGNXJMAFG-BQBZGAKWSA-N 0 0 132.203 0.774 10 0 ACAERN Cc1ncn(-c2cc(N)ncn2)c1C 87839744 574045651 /nfs/dbraw/zinc/04/56/51/574045651.db2.gz MRKYYUNUBKCLNK-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CNc1cccc(OCCO)n1 87841588 574045657 /nfs/dbraw/zinc/04/56/57/574045657.db2.gz CYQJYDUCCYMHHC-UHFFFAOYSA-N 0 0 168.196 0.494 10 0 ACAERN CNc1nc(SC)nc(N(C)C)n1 87851026 574047089 /nfs/dbraw/zinc/04/70/89/574047089.db2.gz PEZWTFQORLTNST-UHFFFAOYSA-N 0 0 199.283 0.701 10 0 ACAERN CNc1cncc(NC[C@H](C)CO)n1 87831974 574045669 /nfs/dbraw/zinc/04/56/69/574045669.db2.gz XDLAMOQAQXHOCP-ZETCQYMHSA-N 0 0 196.254 0.559 10 0 ACAERN CCNc1nc[nH]c(=O)c1C 87841860 574045717 /nfs/dbraw/zinc/04/57/17/574045717.db2.gz OYMYBZRGSLOONG-UHFFFAOYSA-N 0 0 153.185 0.510 10 0 ACAERN COSC 113201694 574046784 /nfs/dbraw/zinc/04/67/84/574046784.db2.gz BGTMJCYYKAHCFQ-UHFFFAOYSA-N 0 0 78.136 0.911 10 0 ACAERN CNc1ncnc(OCCO)c1C 87841556 574045695 /nfs/dbraw/zinc/04/56/95/574045695.db2.gz GQYXKOKQWXLEKP-UHFFFAOYSA-N 0 0 183.211 0.198 10 0 ACAERN CNC(=O)n1sc(C)cc1=O 113104427 574045696 /nfs/dbraw/zinc/04/56/96/574045696.db2.gz JDBGUOYETQDGBL-UHFFFAOYSA-N 0 0 172.209 0.406 10 0 ACAERN CNc1ncc(C)c(OC)n1 87840790 574045697 /nfs/dbraw/zinc/04/56/97/574045697.db2.gz ASXMOAWRWNTCKW-UHFFFAOYSA-N 0 0 153.185 0.835 10 0 ACAERN Nc1ccc(CO)s1 113124665 574045698 /nfs/dbraw/zinc/04/56/98/574045698.db2.gz HGXAKGYMWVEABN-UHFFFAOYSA-N 0 0 129.184 0.823 10 0 ACAERN CC(C)Oc1nc(N)ncc1F 87841292 574045699 /nfs/dbraw/zinc/04/56/99/574045699.db2.gz MDMSDYJTXOLHHM-UHFFFAOYSA-N 0 0 171.175 0.985 10 0 ACAERN Cc1c(N)ncnc1-n1ccnc1C 87839458 574045721 /nfs/dbraw/zinc/04/57/21/574045721.db2.gz UJBGYBSCQCDDEL-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CCc1nc(CNCC(N)=O)cs1 49591187 574045722 /nfs/dbraw/zinc/04/57/22/574045722.db2.gz GEUBMNSVDWVZLL-UHFFFAOYSA-N 0 0 199.279 0.280 10 0 ACAERN O=C1CCC(n2cncn2)CC1 113131197 574045729 /nfs/dbraw/zinc/04/57/29/574045729.db2.gz KHTGWQYWBVTUTI-UHFFFAOYSA-N 0 0 165.196 0.962 10 0 ACAERN CNc1cncc(NC[C@@H](C)CO)n1 87831975 574045730 /nfs/dbraw/zinc/04/57/30/574045730.db2.gz XDLAMOQAQXHOCP-SSDOTTSWSA-N 0 0 196.254 0.559 10 0 ACAERN CNc1cn2ccnc2c(OC)n1 87840792 574045731 /nfs/dbraw/zinc/04/57/31/574045731.db2.gz FUJZYTPDPXJHJP-UHFFFAOYSA-N 0 0 178.195 0.780 10 0 ACAERN CNc1nccc(-n2cccn2)n1 87839217 574045737 /nfs/dbraw/zinc/04/57/37/574045737.db2.gz UPDIVEQOEDQIKF-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CCNC(=O)NCC(F)(F)F 113174100 574045739 /nfs/dbraw/zinc/04/57/39/574045739.db2.gz OAJJOKJYNJEIEF-UHFFFAOYSA-N 0 0 170.134 0.868 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(C)=O 113143079 574045742 /nfs/dbraw/zinc/04/57/42/574045742.db2.gz FELYPTQBPAKDMR-IYSWYEEDSA-N 0 0 130.187 0.982 10 0 ACAERN Cc1c(N)ncnc1NC1CC(O)C1 87837471 574045754 /nfs/dbraw/zinc/04/57/54/574045754.db2.gz OQBWBJOTXOLLRO-UHFFFAOYSA-N 0 0 194.238 0.302 10 0 ACAERN CNc1nccc(NCC(C)(C)O)n1 87836484 574045758 /nfs/dbraw/zinc/04/57/58/574045758.db2.gz XUHKTDXFQBHYRJ-UHFFFAOYSA-N 0 0 196.254 0.701 10 0 ACAERN Nc1ncc(F)c(OCC2CC2)n1 87841676 574045763 /nfs/dbraw/zinc/04/57/63/574045763.db2.gz WSQBFUUFQJUBJU-UHFFFAOYSA-N 0 0 183.186 0.987 10 0 ACAERN Cc1ccc(NC=O)cn1 113074732 574045780 /nfs/dbraw/zinc/04/57/80/574045780.db2.gz DNTXOAFQFUFLIN-UHFFFAOYSA-N 0 0 136.154 0.958 10 0 ACAERN Nc1cc(OC[C@@H]2CCCO2)ncn1 87841393 574045788 /nfs/dbraw/zinc/04/57/88/574045788.db2.gz ILBNAIVKEKVWFE-ZETCQYMHSA-N 0 0 195.222 0.617 10 0 ACAERN Cc1ncn(-c2ccnc(N)n2)c1C 87839753 574045803 /nfs/dbraw/zinc/04/58/03/574045803.db2.gz YGRBDAGGRQJAPA-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=C1N[C@H]([C@@H](O)c2cccs2)CO1 209677005 574045807 /nfs/dbraw/zinc/04/58/07/574045807.db2.gz VFWJRAJDJZITAO-CAHLUQPWSA-N 0 0 199.231 0.890 10 0 ACAERN CCc1c(N)ncnc1-n1ccnc1 87839359 574045825 /nfs/dbraw/zinc/04/58/25/574045825.db2.gz RPKCXGRWQDSUSI-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Nc1cc(NCCC2CC2)nc(N)n1 87837040 574045828 /nfs/dbraw/zinc/04/58/28/574045828.db2.gz GORFYOGYHJHTLD-UHFFFAOYSA-N 0 0 193.254 0.853 10 0 ACAERN C[C@H](O)n1ccnc1 113062184 574045831 /nfs/dbraw/zinc/04/58/31/574045831.db2.gz UEKUFHQHXAAMLQ-YFKPBYRVSA-N 0 0 112.132 0.394 10 0 ACAERN CNc1ncc(F)c(OCCO)n1 87841564 574045833 /nfs/dbraw/zinc/04/58/33/574045833.db2.gz OCRPIKYQCDXFLG-UHFFFAOYSA-N 0 0 187.174 0.029 10 0 ACAERN C[C@H](O)c1cc2c(cn1)OCCO2 113136361 574045838 /nfs/dbraw/zinc/04/58/38/574045838.db2.gz ALTRTVPGCCGXIB-LURJTMIESA-N 0 0 181.191 0.906 10 0 ACAERN CCNc1nc[nH]c(=O)c1CC 87841858 574045839 /nfs/dbraw/zinc/04/58/39/574045839.db2.gz VAUFRMFIGHMNNO-UHFFFAOYSA-N 0 0 167.212 0.764 10 0 ACAERN Cc1cnn(-c2nc(N)ncc2F)c1 87839483 574045842 /nfs/dbraw/zinc/04/58/42/574045842.db2.gz YWFBRDLNGITNPI-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Cc1cnc(N)nc1NC1CC(O)C1 87837498 574045843 /nfs/dbraw/zinc/04/58/43/574045843.db2.gz HJZLQKWTOHUPCA-UHFFFAOYSA-N 0 0 194.238 0.302 10 0 ACAERN C=COCCN1CCNC1=O 113109554 574045846 /nfs/dbraw/zinc/04/58/46/574045846.db2.gz XIVYNCQMVDVSMR-UHFFFAOYSA-N 0 0 156.185 0.172 10 0 ACAERN Nc1ncc(Cl)c(-n2ccnc2)n1 87839352 574045855 /nfs/dbraw/zinc/04/58/55/574045855.db2.gz BTCNUUAJUDVXEC-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CNc1nc[nH]c(=O)c1C 87841818 574045863 /nfs/dbraw/zinc/04/58/63/574045863.db2.gz IAAJOGMHBMZDEJ-UHFFFAOYSA-N 0 0 139.158 0.120 10 0 ACAERN Nc1cc(NCC2CC(O)C2)ncn1 87837537 574045883 /nfs/dbraw/zinc/04/58/83/574045883.db2.gz VMBSBYWNYHOJNZ-UHFFFAOYSA-N 0 0 194.238 0.242 10 0 ACAERN CCCNc1cc(OC)nc(N)n1 87840795 574045889 /nfs/dbraw/zinc/04/58/89/574045889.db2.gz CHQQRWHIGBTZJI-UHFFFAOYSA-N 0 0 182.227 0.889 10 0 ACAERN CCOc1nc(N)ncc1F 87840883 574045901 /nfs/dbraw/zinc/04/59/01/574045901.db2.gz VEQACRDLWHORHK-UHFFFAOYSA-N 0 0 157.148 0.597 10 0 ACAERN CP(C)(=O)CC[C@@H]([NH3+])C(=O)[O-] 113098618 574045920 /nfs/dbraw/zinc/04/59/20/574045920.db2.gz PUOWULPPNINRLG-RXMQYKEDSA-N 0 0 179.156 0.411 10 0 ACAERN CNc1nccc(-n2cncn2)n1 87839287 574045924 /nfs/dbraw/zinc/04/59/24/574045924.db2.gz VQGGGDPZQRPRNH-UHFFFAOYSA-N 0 0 176.183 0.099 10 0 ACAERN CNc1nc(OC)nc(OC(C)C)n1 87840824 574045934 /nfs/dbraw/zinc/04/59/34/574045934.db2.gz FKIGZQKHQYBSIU-UHFFFAOYSA-N 0 0 198.226 0.709 10 0 ACAERN CCCOc1cc(N)nc(N)n1 87841891 574045936 /nfs/dbraw/zinc/04/59/36/574045936.db2.gz ILFMWCVTLBSRBW-UHFFFAOYSA-N 0 0 168.200 0.430 10 0 ACAERN Nc1ncc(Cl)c(-n2cccn2)n1 87839212 574045944 /nfs/dbraw/zinc/04/59/44/574045944.db2.gz YVBJCNUPIAAVMY-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Cc1nc(N)c(C)c(-n2cccn2)n1 87839192 574045946 /nfs/dbraw/zinc/04/59/46/574045946.db2.gz PQSNLQPPPSMAQA-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CNc1nc(C)nc(OCCO)c1C 87841593 574045949 /nfs/dbraw/zinc/04/59/49/574045949.db2.gz DYRGQPKUDMNXFO-UHFFFAOYSA-N 0 0 197.238 0.506 10 0 ACAERN CCNc1cncc(=O)[nH]1 87841808 574045970 /nfs/dbraw/zinc/04/59/70/574045970.db2.gz SHNIQBMGFCJEGK-UHFFFAOYSA-N 0 0 139.158 0.202 10 0 ACAERN O=c1cc(O)ccn1C1CC1 113155515 574045974 /nfs/dbraw/zinc/04/59/74/574045974.db2.gz NVBPYJKYQBKZEQ-UHFFFAOYSA-N 0 0 151.165 0.889 10 0 ACAERN Nc1ncc(F)c(N[C@@H]2CCOC2)n1 87839014 574045977 /nfs/dbraw/zinc/04/59/77/574045977.db2.gz QYPNKHRQSVSMLB-RXMQYKEDSA-N 0 0 198.201 0.399 10 0 ACAERN C[C@H](ON)C(=O)N[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C 717006386 574045979 /nfs/dbraw/zinc/04/59/79/574045979.db2.gz RZJCXTQUBXMREC-OAHBRNHXSA-N 0 0 198.266 0.426 10 0 ACAERN O[C@H]1CCc2cnc3c(c21)CCO3 113171464 574045982 /nfs/dbraw/zinc/04/59/82/574045982.db2.gz BZTLQSILUSPJHV-QMMMGPOBSA-N 0 0 177.203 0.996 10 0 ACAERN Nc1nccc(OC[C@H]2CCCO2)n1 87841410 574045986 /nfs/dbraw/zinc/04/59/86/574045986.db2.gz LQUOFXCKSITNDS-SSDOTTSWSA-N 0 0 195.222 0.617 10 0 ACAERN CC[C@H](C)[C@H](O)C(C)=O 113143084 574045998 /nfs/dbraw/zinc/04/59/98/574045998.db2.gz FELYPTQBPAKDMR-FSPLSTOPSA-N 0 0 130.187 0.982 10 0 ACAERN CNc1cc(-n2cncn2)nc(C)n1 87839267 574046006 /nfs/dbraw/zinc/04/60/06/574046006.db2.gz VJNOHUDCGJXVDM-UHFFFAOYSA-N 0 0 190.210 0.407 10 0 ACAERN Cc1cnc(N)nc1N[C@H]1CCOC1 87839089 574046021 /nfs/dbraw/zinc/04/60/21/574046021.db2.gz XVSZFWAHWYEMQD-ZETCQYMHSA-N 0 0 194.238 0.568 10 0 ACAERN Nc1ncc(F)c(NC2CC(O)C2)n1 87837426 574046024 /nfs/dbraw/zinc/04/60/24/574046024.db2.gz VLPHCWVLYSPHGL-UHFFFAOYSA-N 0 0 198.201 0.133 10 0 ACAERN CCCNc1nc[nH]c(=O)c1C 87841859 574046026 /nfs/dbraw/zinc/04/60/26/574046026.db2.gz BUUURVDLCIPFKH-UHFFFAOYSA-N 0 0 167.212 0.900 10 0 ACAERN Cc1nc(N)c(C)c(OCCO)n1 87841568 574046030 /nfs/dbraw/zinc/04/60/30/574046030.db2.gz HAHUXQYTHGEDGN-UHFFFAOYSA-N 0 0 183.211 0.047 10 0 ACAERN C[C@H](O)Oc1ccc(N)cc1O 113144048 574046031 /nfs/dbraw/zinc/04/60/31/574046031.db2.gz SPNBXQUPIHKTMI-RXMQYKEDSA-N 0 0 169.180 0.692 10 0 ACAERN COCOc1c[nH]c(C)cc1=O 113137762 574046044 /nfs/dbraw/zinc/04/60/44/574046044.db2.gz UBORTFCXAPOHHD-UHFFFAOYSA-N 0 0 169.180 0.666 10 0 ACAERN Cc1cnc(N)nc1N[C@@H]1CCOC1 87839088 574046050 /nfs/dbraw/zinc/04/60/50/574046050.db2.gz XVSZFWAHWYEMQD-SSDOTTSWSA-N 0 0 194.238 0.568 10 0 ACAERN Cc1c(N)ncnc1-n1ccnc1 87839380 574046067 /nfs/dbraw/zinc/04/60/67/574046067.db2.gz RGCKRYRIERQAJJ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nc(N)cc(O[C@@H]2CCOC2)n1 87848850 574047093 /nfs/dbraw/zinc/04/70/93/574047093.db2.gz LIRWEGHZOZJIBN-SSDOTTSWSA-N 0 0 195.222 0.535 10 0 ACAERN Cc1nccn1-c1nc(N)ncc1F 87839427 574046079 /nfs/dbraw/zinc/04/60/79/574046079.db2.gz JFIQUNCYJRKPGX-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Nc1cc(OC[C@H]2CCCO2)ncn1 87841394 574046094 /nfs/dbraw/zinc/04/60/94/574046094.db2.gz ILBNAIVKEKVWFE-SSDOTTSWSA-N 0 0 195.222 0.617 10 0 ACAERN CNc1cc(OCC2CC2)nc(N)n1 87841682 574046097 /nfs/dbraw/zinc/04/60/97/574046097.db2.gz XHNPCFWWWLMGNJ-UHFFFAOYSA-N 0 0 194.238 0.889 10 0 ACAERN [NH3+][C@@H](COc1cccc(O)c1)C(=O)[O-] 238601898 574046102 /nfs/dbraw/zinc/04/61/02/574046102.db2.gz FSARTGJUJGTETG-QMMMGPOBSA-N 0 0 197.190 0.183 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)NC2CC(=O)C2)O1 717004454 574046119 /nfs/dbraw/zinc/04/61/19/574046119.db2.gz GZNJCLAQBLMASD-HZGVNTEJSA-N 0 0 197.234 0.402 10 0 ACAERN CC(C)C[C@H](O)[C@H](C)O 113142826 574046123 /nfs/dbraw/zinc/04/61/23/574046123.db2.gz TZTVPRXOBDHAMM-BQBZGAKWSA-N 0 0 132.203 0.774 10 0 ACAERN Cc1c(N)ncnc1NCC(C)(C)O 87832088 574046127 /nfs/dbraw/zinc/04/61/27/574046127.db2.gz LSWMOJKFVVYLDR-UHFFFAOYSA-N 0 0 196.254 0.550 10 0 ACAERN CNc1nccc(NC[C@H](C)CO)n1 87832008 574046133 /nfs/dbraw/zinc/04/61/33/574046133.db2.gz YUYNXLVXVBIBPT-ZETCQYMHSA-N 0 0 196.254 0.559 10 0 ACAERN Cn1cc(Nc2ccnc(N)n2)cn1 87838643 574046137 /nfs/dbraw/zinc/04/61/37/574046137.db2.gz FPBGEPZFVRXUBJ-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CC[C@H](O)[C@H](O)C(C)C 113141698 574046149 /nfs/dbraw/zinc/04/61/49/574046149.db2.gz LJSJWFGNXJMAFG-NKWVEPMBSA-N 0 0 132.203 0.774 10 0 ACAERN CCCNc1cncc(=O)[nH]1 87841807 574046159 /nfs/dbraw/zinc/04/61/59/574046159.db2.gz IJGKECRBETYRSK-UHFFFAOYSA-N 0 0 153.185 0.592 10 0 ACAERN Cc1c(N)ncnc1-n1cccn1 87839238 574046162 /nfs/dbraw/zinc/04/61/62/574046162.db2.gz LFEYOXRAFYZNNN-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CNc1cc(OCCO)nc(C)n1 87841529 574046166 /nfs/dbraw/zinc/04/61/66/574046166.db2.gz FQBUUHHXNUEGRI-UHFFFAOYSA-N 0 0 183.211 0.198 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)NC2CC(=O)C2)O1 717004457 574046177 /nfs/dbraw/zinc/04/61/77/574046177.db2.gz GZNJCLAQBLMASD-RCOVLWMOSA-N 0 0 197.234 0.402 10 0 ACAERN CNc1nccc(NC2CC(O)C2)n1 87837521 574046179 /nfs/dbraw/zinc/04/61/79/574046179.db2.gz HHHRZPKAYUHODB-UHFFFAOYSA-N 0 0 194.238 0.454 10 0 ACAERN CP(C)(=O)CC[C@H]([NH3+])C(=O)[O-] 113098620 574046186 /nfs/dbraw/zinc/04/61/86/574046186.db2.gz PUOWULPPNINRLG-YFKPBYRVSA-N 0 0 179.156 0.411 10 0 ACAERN CNc1cncc(-n2ccnc2)n1 87839363 574046196 /nfs/dbraw/zinc/04/61/96/574046196.db2.gz PYZAMJJTISVMRE-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN O[C@@H]1CCc2cnc3c(c21)CCO3 113171461 574046198 /nfs/dbraw/zinc/04/61/98/574046198.db2.gz BZTLQSILUSPJHV-MRVPVSSYSA-N 0 0 177.203 0.996 10 0 ACAERN Cc1cnn(-c2ncnc(N)c2C)c1 87839514 574046199 /nfs/dbraw/zinc/04/61/99/574046199.db2.gz PSLFVJBHNDVYBA-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CCc1c(N)ncnc1-n1cncn1 87839289 574046206 /nfs/dbraw/zinc/04/62/06/574046206.db2.gz CPCMADMEINWUIO-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN CNc1ncc(C)c(-n2cncn2)n1 87839301 574046208 /nfs/dbraw/zinc/04/62/08/574046208.db2.gz VQVUJEAGNIASQD-UHFFFAOYSA-N 0 0 190.210 0.407 10 0 ACAERN Cn1ccc(Nc2ccnc(N)n2)n1 87838674 574046209 /nfs/dbraw/zinc/04/62/09/574046209.db2.gz MLAMKIRXUVDXFX-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CNc1cncc(N[C@@H]2CCOC2)n1 87839078 574046215 /nfs/dbraw/zinc/04/62/15/574046215.db2.gz WGBLKCWYJJQJLU-SSDOTTSWSA-N 0 0 194.238 0.719 10 0 ACAERN CNc1ncc(F)c(-n2cncn2)n1 87839265 574046230 /nfs/dbraw/zinc/04/62/30/574046230.db2.gz FKZNELWTKNYBNA-UHFFFAOYSA-N 0 0 194.173 0.238 10 0 ACAERN Cc1nc(N)c(C=O)cc1F 113176218 574046238 /nfs/dbraw/zinc/04/62/38/574046238.db2.gz CDGGYXZHEDOXJJ-UHFFFAOYSA-N 0 0 154.144 0.924 10 0 ACAERN COCCN1CCC(=O)C(C)(C)C1 259299696 574046248 /nfs/dbraw/zinc/04/62/48/574046248.db2.gz PPBHFAGZHZIZRH-UHFFFAOYSA-N 0 0 185.267 0.934 10 0 ACAERN CC(C)(C)Oc1cc(N)nc(N)n1 87840274 574046249 /nfs/dbraw/zinc/04/62/49/574046249.db2.gz GSGJACZUDUKHIS-UHFFFAOYSA-N 0 0 182.227 0.818 10 0 ACAERN CS(=O)(=O)CC(F)(F)F 113174170 574046255 /nfs/dbraw/zinc/04/62/55/574046255.db2.gz UIFYSCAAYYIATA-UHFFFAOYSA-N 0 0 162.132 0.593 10 0 ACAERN CCOc1nc(N)cn2ccnc12 87840901 574046259 /nfs/dbraw/zinc/04/62/59/574046259.db2.gz IXZLVZJIJCGAPC-UHFFFAOYSA-N 0 0 178.195 0.710 10 0 ACAERN CCNNC(C)C 113170527 574046260 /nfs/dbraw/zinc/04/62/60/574046260.db2.gz WHOYVSQXYWBSLY-UHFFFAOYSA-N 0 0 102.181 0.509 10 0 ACAERN Cc1cnc(N)nc1NC[C@@H](C)CO 87831984 574046263 /nfs/dbraw/zinc/04/62/63/574046263.db2.gz DJBNCBVQABVQDC-ZCFIWIBFSA-N 0 0 196.254 0.408 10 0 ACAERN CNc1cc(-n2cncn2)ncn1 87839304 574046271 /nfs/dbraw/zinc/04/62/71/574046271.db2.gz UJHQAFBUSZMWNO-UHFFFAOYSA-N 0 0 176.183 0.099 10 0 ACAERN Cc1nc(N)c(C)c(-n2ccnc2)n1 87839333 574046272 /nfs/dbraw/zinc/04/62/72/574046272.db2.gz MEMSRIXIWXBROS-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@@H](O)n1ccnc1 113062182 574046273 /nfs/dbraw/zinc/04/62/73/574046273.db2.gz UEKUFHQHXAAMLQ-RXMQYKEDSA-N 0 0 112.132 0.394 10 0 ACAERN Nc1ncc(F)c(-n2cccn2)n1 87839197 574046276 /nfs/dbraw/zinc/04/62/76/574046276.db2.gz QMWIYCFDORJOEL-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN Cc1cnn(-c2cc(C)nc(N)n2)c1 87839515 574046322 /nfs/dbraw/zinc/04/63/22/574046322.db2.gz PLMAWBRZUDJLPI-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CNc1nc(C)cc(-n2cncn2)n1 87839294 574046326 /nfs/dbraw/zinc/04/63/26/574046326.db2.gz SAIWOPNMAPPBBE-UHFFFAOYSA-N 0 0 190.210 0.407 10 0 ACAERN Cc1cnc(N)nc1NC[C@H](C)CO 87831985 574046329 /nfs/dbraw/zinc/04/63/29/574046329.db2.gz DJBNCBVQABVQDC-LURJTMIESA-N 0 0 196.254 0.408 10 0 ACAERN Cn1cc(Nc2cc(N)ncn2)cn1 87838615 574046334 /nfs/dbraw/zinc/04/63/34/574046334.db2.gz LPWVYTSYNFJFTE-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN Nc1cc(OC2CCCC2)nc(N)n1 87840618 574046337 /nfs/dbraw/zinc/04/63/37/574046337.db2.gz AQNWDHDXSXNNOY-UHFFFAOYSA-N 0 0 194.238 0.962 10 0 ACAERN CC[C@H](C)[C@@H](O)C(C)=O 113143081 574046339 /nfs/dbraw/zinc/04/63/39/574046339.db2.gz FELYPTQBPAKDMR-CAHLUQPWSA-N 0 0 130.187 0.982 10 0 ACAERN CNc1nc(C)[nH]c(=O)c1C 87841846 574046350 /nfs/dbraw/zinc/04/63/50/574046350.db2.gz IWQOXDOCDKFQSD-UHFFFAOYSA-N 0 0 153.185 0.428 10 0 ACAERN O=C1N[C@@H](CO)[C@H](c2cccs2)O1 209677135 574046363 /nfs/dbraw/zinc/04/63/63/574046363.db2.gz ZSWZMWMZHVGDCI-CAHLUQPWSA-N 0 0 199.231 0.890 10 0 ACAERN COc1nc(N)cn2ccnc12 87840840 574046366 /nfs/dbraw/zinc/04/63/66/574046366.db2.gz CVQKTGWEYVOGSK-UHFFFAOYSA-N 0 0 164.168 0.320 10 0 ACAERN Cc1ccc(CO)cc1CO 113212119 574047116 /nfs/dbraw/zinc/04/71/16/574047116.db2.gz ZTUVINDEAPDCCS-UHFFFAOYSA-N 0 0 152.193 0.980 10 0 ACAERN CCCOc1nc(N)ncc1F 87841915 574046386 /nfs/dbraw/zinc/04/63/86/574046386.db2.gz OHIHWXGUHMXQDW-UHFFFAOYSA-N 0 0 171.175 0.987 10 0 ACAERN CNc1cccc(-n2cncn2)n1 87839271 574046389 /nfs/dbraw/zinc/04/63/89/574046389.db2.gz ZVSNWGNGJXOEJC-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CNc1cncc(-n2cncn2)n1 87839293 574046391 /nfs/dbraw/zinc/04/63/91/574046391.db2.gz ALORJHDMTRWTLJ-UHFFFAOYSA-N 0 0 176.183 0.099 10 0 ACAERN Nc1nccc(-n2cc(Cl)cn2)n1 87839609 574046392 /nfs/dbraw/zinc/04/63/92/574046392.db2.gz NRQWZGFITQSEAA-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CNc1cncc(N[C@H]2CCOC2)n1 87839079 574046396 /nfs/dbraw/zinc/04/63/96/574046396.db2.gz WGBLKCWYJJQJLU-ZETCQYMHSA-N 0 0 194.238 0.719 10 0 ACAERN Cc1ccn(-c2ncnc(N)c2C)n1 87839846 574046401 /nfs/dbraw/zinc/04/64/01/574046401.db2.gz WYBSFYGQAOBWCI-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@H](ON)C(=O)N[C@@H]1C[C@@H]1[C@H]1C[C@H]1C 717006403 574046408 /nfs/dbraw/zinc/04/64/08/574046408.db2.gz RZJCXTQUBXMREC-QMGXLNLGSA-N 0 0 198.266 0.426 10 0 ACAERN CCc1c(N)ncnc1OC 87840807 574046409 /nfs/dbraw/zinc/04/64/09/574046409.db2.gz IFFLWFNWKWRODC-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN CC[C@@H](O)[C@@H](O)C(C)C 113141692 574046432 /nfs/dbraw/zinc/04/64/32/574046432.db2.gz LJSJWFGNXJMAFG-RQJHMYQMSA-N 0 0 132.203 0.774 10 0 ACAERN Cc1c(N)ncnc1N[C@@H]1CCOC1 87839062 574046434 /nfs/dbraw/zinc/04/64/34/574046434.db2.gz GMMQWBUGIUSNEH-SSDOTTSWSA-N 0 0 194.238 0.568 10 0 ACAERN Cc1nc(C)n(-c2cc(N)ncn2)n1 87839664 574046440 /nfs/dbraw/zinc/04/64/40/574046440.db2.gz YVUDQJYQLMZQDF-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CNc1nccc(N[C@@H]2CCOC2)n1 87839112 574046460 /nfs/dbraw/zinc/04/64/60/574046460.db2.gz GBJMELGSZJNEPO-SSDOTTSWSA-N 0 0 194.238 0.719 10 0 ACAERN CC(C)C[C@H](O)[C@@H](C)O 113142823 574046464 /nfs/dbraw/zinc/04/64/64/574046464.db2.gz TZTVPRXOBDHAMM-RQJHMYQMSA-N 0 0 132.203 0.774 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)NC2CC(=O)C2)O1 717004456 574046470 /nfs/dbraw/zinc/04/64/70/574046470.db2.gz GZNJCLAQBLMASD-MUWHJKNJSA-N 0 0 197.234 0.402 10 0 ACAERN CNc1ncc(F)c(-n2ccnc2)n1 87839336 574046471 /nfs/dbraw/zinc/04/64/71/574046471.db2.gz MMGUKNHEPDQUKC-UHFFFAOYSA-N 0 0 193.185 0.843 10 0 ACAERN CCOc1nc(NC)nc(OC)n1 87840788 574046477 /nfs/dbraw/zinc/04/64/77/574046477.db2.gz UABRBOKMVUEJJH-UHFFFAOYSA-N 0 0 184.199 0.321 10 0 ACAERN CCCc1c(NC)nc[nH]c1=O 87841868 574046494 /nfs/dbraw/zinc/04/64/94/574046494.db2.gz VHGWNYMMIFHWLY-UHFFFAOYSA-N 0 0 167.212 0.764 10 0 ACAERN C[C@H]1CC[C@H](C(=O)NC2CC(=O)C2)O1 717004455 574046509 /nfs/dbraw/zinc/04/65/09/574046509.db2.gz GZNJCLAQBLMASD-IMTBSYHQSA-N 0 0 197.234 0.402 10 0 ACAERN Nc1ncc(F)c(N[C@H]2CCOC2)n1 87839015 574046530 /nfs/dbraw/zinc/04/65/30/574046530.db2.gz QYPNKHRQSVSMLB-YFKPBYRVSA-N 0 0 198.201 0.399 10 0 ACAERN CC[C@@H](O)[C@H](O)C(C)C 113141696 574046544 /nfs/dbraw/zinc/04/65/44/574046544.db2.gz LJSJWFGNXJMAFG-RNFRBKRXSA-N 0 0 132.203 0.774 10 0 ACAERN OCCN1COc2ccccc2C1 113145432 574046550 /nfs/dbraw/zinc/04/65/50/574046550.db2.gz YXORFIRTWOFSEU-UHFFFAOYSA-N 0 0 179.219 0.831 10 0 ACAERN C[C@@H](O)[C@@H](O)Cc1ccc(O)cc1 113141784 574046552 /nfs/dbraw/zinc/04/65/52/574046552.db2.gz IVLIIEDCXYKJLC-XCBNKYQSSA-N 0 0 182.219 0.676 10 0 ACAERN C[C@@H](O)Oc1ccc(N)cc1O 113144047 574046560 /nfs/dbraw/zinc/04/65/60/574046560.db2.gz SPNBXQUPIHKTMI-YFKPBYRVSA-N 0 0 169.180 0.692 10 0 ACAERN C=COC[C@H](C)O 113142539 574046578 /nfs/dbraw/zinc/04/65/78/574046578.db2.gz HAVHPQLVZUALTL-YFKPBYRVSA-N 0 0 102.133 0.527 10 0 ACAERN O=C1N[C@H](CO)[C@H](c2cccs2)O1 209677169 574046586 /nfs/dbraw/zinc/04/65/86/574046586.db2.gz ZSWZMWMZHVGDCI-IYSWYEEDSA-N 0 0 199.231 0.890 10 0 ACAERN COCc1ccc(C=O)c(N)n1 113173164 574046589 /nfs/dbraw/zinc/04/65/89/574046589.db2.gz HGUMDYUNHWOPQF-UHFFFAOYSA-N 0 0 166.180 0.623 10 0 ACAERN C=COC[C@@H](C)O 113142537 574046592 /nfs/dbraw/zinc/04/65/92/574046592.db2.gz HAVHPQLVZUALTL-RXMQYKEDSA-N 0 0 102.133 0.527 10 0 ACAERN CNC(=S)n1sccc1=O 113104425 574046602 /nfs/dbraw/zinc/04/66/02/574046602.db2.gz FYXNYYCUQPPCNJ-UHFFFAOYSA-N 0 0 174.250 0.262 10 0 ACAERN CC(=O)Oc1coc(CO)cc1=O 113174623 574046609 /nfs/dbraw/zinc/04/66/09/574046609.db2.gz KTRLARBYZMXJFH-UHFFFAOYSA-N 0 0 184.147 0.057 10 0 ACAERN CC(C)C[C@@H](O)[C@H](C)O 113142824 574046614 /nfs/dbraw/zinc/04/66/14/574046614.db2.gz TZTVPRXOBDHAMM-NKWVEPMBSA-N 0 0 132.203 0.774 10 0 ACAERN C[C@@H](O)c1cc2c(cn1)OCCO2 113136358 574046623 /nfs/dbraw/zinc/04/66/23/574046623.db2.gz ALTRTVPGCCGXIB-ZCFIWIBFSA-N 0 0 181.191 0.906 10 0 ACAERN CCCS(=O)(=O)C(C)(C)O 259299860 574046642 /nfs/dbraw/zinc/04/66/42/574046642.db2.gz UGQLQWWFFGCUQH-UHFFFAOYSA-N 0 0 166.242 0.540 10 0 ACAERN CC(C)CN(C)c1cncc(=NN)[nH]1 87852584 574046658 /nfs/dbraw/zinc/04/66/58/574046658.db2.gz HGSOQSZAOFOGCG-UHFFFAOYSA-N 0 0 195.270 0.854 10 0 ACAERN CNc1cncc(O[C@H]2CCOC2)n1 87848799 574046662 /nfs/dbraw/zinc/04/66/62/574046662.db2.gz NHCBVTHDERSPLZ-ZETCQYMHSA-N 0 0 195.222 0.686 10 0 ACAERN CNc1nc(C)cc(SCCO)n1 87850624 574046699 /nfs/dbraw/zinc/04/66/99/574046699.db2.gz QUSCQLMCAIIGRA-UHFFFAOYSA-N 0 0 199.279 0.911 10 0 ACAERN Cc1cnc(N)nc1O[C@@H]1CCOC1 87848854 574046706 /nfs/dbraw/zinc/04/67/06/574046706.db2.gz RMRDJIMSJMLXRM-SSDOTTSWSA-N 0 0 195.222 0.535 10 0 ACAERN CNc1cc(SCCO)nc(C)n1 87850578 574046708 /nfs/dbraw/zinc/04/67/08/574046708.db2.gz LZJTXYVIULTFJB-UHFFFAOYSA-N 0 0 199.279 0.911 10 0 ACAERN Cc1nc2c(N)cnn2c(N)c1C 113177283 574046840 /nfs/dbraw/zinc/04/68/40/574046840.db2.gz DMBUAGDHNUPLRA-UHFFFAOYSA-N 0 0 177.211 0.511 10 0 ACAERN CCOC(=O)C1=NCCn2cccc21 113184753 574047101 /nfs/dbraw/zinc/04/71/01/574047101.db2.gz CDMDCDMIWXDYTO-UHFFFAOYSA-N 0 0 192.218 0.854 10 0 ACAERN C[C@H]1CCCN1c1cncc(=NN)[nH]1 87863636 574046884 /nfs/dbraw/zinc/04/68/84/574046884.db2.gz UVUAGOANNWTPPV-ZETCQYMHSA-N 0 0 193.254 0.751 10 0 ACAERN Nc1cc([C@H]2CCC[NH2+]2)on1 259300668 574047104 /nfs/dbraw/zinc/04/71/04/574047104.db2.gz QQVMGAISQBTYMR-RXMQYKEDSA-N 0 0 153.185 0.681 10 0 ACAERN CC(C)[C@H](C(=O)[O-])[NH+]1CC=CC1 113215302 574046921 /nfs/dbraw/zinc/04/69/21/574046921.db2.gz AJAHRDHOQZEJEB-MRVPVSSYSA-N 0 0 169.224 0.967 10 0 ACAERN CNc1cncc(SCCO)n1 87850623 574046997 /nfs/dbraw/zinc/04/69/97/574046997.db2.gz ZZNDCIDQXLWMHL-UHFFFAOYSA-N 0 0 185.252 0.603 10 0 ACAERN Cc1cccc(C2=NOCCN2)c1N 113205026 574047006 /nfs/dbraw/zinc/04/70/06/574047006.db2.gz AGHKQDDZZAHWKD-UHFFFAOYSA-N 0 0 191.234 0.859 10 0 ACAERN NNc1cccc(-n2cccn2)[nH+]1 87866936 574047007 /nfs/dbraw/zinc/04/70/07/574047007.db2.gz APORTKSUIIDJBD-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nc(N)c(C)c(SCCO)n1 87850593 574047015 /nfs/dbraw/zinc/04/70/15/574047015.db2.gz SBPZERRJCPQQPV-UHFFFAOYSA-N 0 0 199.279 0.760 10 0 ACAERN COc1c(CO)cccc1CO 113183008 574047028 /nfs/dbraw/zinc/04/70/28/574047028.db2.gz KGBHHCMWDORDGR-UHFFFAOYSA-N 0 0 168.192 0.680 10 0 ACAERN Nc1nccc(SCCO)n1 87850660 574047043 /nfs/dbraw/zinc/04/70/43/574047043.db2.gz WJYUNESFBVZGFF-UHFFFAOYSA-N 0 0 171.225 0.143 10 0 ACAERN Nc1nccc(OC2CCOCC2)n1 87842730 574047047 /nfs/dbraw/zinc/04/70/47/574047047.db2.gz GCKGKVMFVBSXEX-UHFFFAOYSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1cc(OC2CCOCC2)ncn1 87842721 574047060 /nfs/dbraw/zinc/04/70/60/574047060.db2.gz SNUQWHIGVSEZIJ-UHFFFAOYSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1ccc(N)c(C=O)c1 113190768 574047177 /nfs/dbraw/zinc/04/71/77/574047177.db2.gz KIWGKZZMXPLHDG-UHFFFAOYSA-N 0 0 136.154 0.664 10 0 ACAERN Cc1cnc(N)nc1SCCO 87850658 574047120 /nfs/dbraw/zinc/04/71/20/574047120.db2.gz SXDVRHYOPANWKH-UHFFFAOYSA-N 0 0 185.252 0.452 10 0 ACAERN Nc1cc(Sc2nc[nH]n2)ncn1 87850332 574047133 /nfs/dbraw/zinc/04/71/33/574047133.db2.gz AHLPDJPOOXZVQF-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN C/C=C/COc1cc(N)nc(N)n1 87842894 574047137 /nfs/dbraw/zinc/04/71/37/574047137.db2.gz LWLXHQVFNPTRMI-NSCUHMNNSA-N 0 0 180.211 0.596 10 0 ACAERN CCSc1nc(N)nc(OC)n1 87849998 574047184 /nfs/dbraw/zinc/04/71/84/574047184.db2.gz POGRORIYLGKYQO-UHFFFAOYSA-N 0 0 186.240 0.574 10 0 ACAERN CCSc1nc(N)nc(N(C)C)n1 87850015 574047146 /nfs/dbraw/zinc/04/71/46/574047146.db2.gz FZNKQKLTRAUICY-UHFFFAOYSA-N 0 0 199.283 0.632 10 0 ACAERN OC[C@@H]1CO[C@@H](Cc2ccco2)O1 259301637 574047158 /nfs/dbraw/zinc/04/71/58/574047158.db2.gz QVBHJIIIIRHPID-RKDXNWHRSA-N 0 0 184.191 0.556 10 0 ACAERN CC[C@H](OC)[C@H](C)O 113196741 574047162 /nfs/dbraw/zinc/04/71/62/574047162.db2.gz KDOAUFCGWZGCFP-WDSKDSINSA-N 0 0 118.176 0.792 10 0 ACAERN Cc1nc(N)cc(SC2COC2)n1 87852142 574047172 /nfs/dbraw/zinc/04/71/72/574047172.db2.gz NULBEWIRRFHYNM-UHFFFAOYSA-N 0 0 197.263 0.858 10 0 ACAERN C[C@@H]1CCN(c2cncc(=NN)[nH]2)C1 87863893 574047186 /nfs/dbraw/zinc/04/71/86/574047186.db2.gz YBFSJKUFQYGFCP-SSDOTTSWSA-N 0 0 193.254 0.608 10 0 ACAERN O=CNc1cc(F)cc2c1NC(=O)C2 113218515 574047196 /nfs/dbraw/zinc/04/71/96/574047196.db2.gz PMFAUVONGWSLLW-UHFFFAOYSA-N 0 0 194.165 0.889 10 0 ACAERN Cc1c(N)ncnc1SCCO 87850607 574047202 /nfs/dbraw/zinc/04/72/02/574047202.db2.gz KKHHVQBQYNZCGC-UHFFFAOYSA-N 0 0 185.252 0.452 10 0 ACAERN Nc1cc(OC[C@@H]2CCOC2)ncn1 87842775 574047213 /nfs/dbraw/zinc/04/72/13/574047213.db2.gz GETYSZPIQYZPPS-SSDOTTSWSA-N 0 0 195.222 0.474 10 0 ACAERN Cc1nc(N)cc(SCCO)n1 87850639 574047226 /nfs/dbraw/zinc/04/72/26/574047226.db2.gz JAXUECGQXYIHEE-UHFFFAOYSA-N 0 0 185.252 0.452 10 0 ACAERN CCCN(C)c1cncc(=NN)[nH]1 87852554 574047249 /nfs/dbraw/zinc/04/72/49/574047249.db2.gz PQKAGYIZOFZMAW-UHFFFAOYSA-N 0 0 181.243 0.608 10 0 ACAERN CO[C@@H](C)O[C@@H](C)O 113220110 574047259 /nfs/dbraw/zinc/04/72/59/574047259.db2.gz IQBKLLMXTSRNJB-CRCLSJGQSA-N 0 0 120.148 0.334 10 0 ACAERN Cc1c(N)ncnc1O[C@@H]1CCOC1 87848834 574047271 /nfs/dbraw/zinc/04/72/71/574047271.db2.gz LNMJNMWWTPKHTJ-SSDOTTSWSA-N 0 0 195.222 0.535 10 0 ACAERN CN(C)c1ccc2c(c1)CNC2=O 113233461 574047292 /nfs/dbraw/zinc/04/72/92/574047292.db2.gz SVVGFZBBGGTEEW-UHFFFAOYSA-N 0 0 176.219 0.996 10 0 ACAERN CSc1nc(N)ncc1F 87851048 574047307 /nfs/dbraw/zinc/04/73/07/574047307.db2.gz KBUVFQIJPACSCA-UHFFFAOYSA-N 0 0 159.189 0.920 10 0 ACAERN CNc1cncc(O[C@@H]2CCOC2)n1 87848798 574047321 /nfs/dbraw/zinc/04/73/21/574047321.db2.gz NHCBVTHDERSPLZ-SSDOTTSWSA-N 0 0 195.222 0.686 10 0 ACAERN CCOc1nc(N)nc(SC)n1 87851005 574047421 /nfs/dbraw/zinc/04/74/21/574047421.db2.gz VAJYQJFPCAJUNP-UHFFFAOYSA-N 0 0 186.240 0.574 10 0 ACAERN NC(=O)OCc1ccc(O)cc1 113205040 574047322 /nfs/dbraw/zinc/04/73/22/574047322.db2.gz XWLJENIOVCPWCA-UHFFFAOYSA-N 0 0 167.164 0.988 10 0 ACAERN S=c1[n-]nc(C[C@H]2CCC[NH2+]2)o1 259300506 574047335 /nfs/dbraw/zinc/04/73/35/574047335.db2.gz VGGSVHJWAQGFPT-RXMQYKEDSA-N 0 0 185.252 0.653 10 0 ACAERN CNc1cncc(O[C@H](C)COC)n1 87843120 574047350 /nfs/dbraw/zinc/04/73/50/574047350.db2.gz PPCMHJDNFQJNOW-SSDOTTSWSA-N 0 0 197.238 0.932 10 0 ACAERN OCc1cc(Br)cnn1 259300128 574047362 /nfs/dbraw/zinc/04/73/62/574047362.db2.gz BMVRYBIMPBVTDW-UHFFFAOYSA-N 0 0 189.012 0.731 10 0 ACAERN Cc1nc(N)cc(O[C@H]2CCOC2)n1 87848851 574047367 /nfs/dbraw/zinc/04/73/67/574047367.db2.gz LIRWEGHZOZJIBN-ZETCQYMHSA-N 0 0 195.222 0.535 10 0 ACAERN Nc1ncc(F)c(SCCO)n1 87850654 574047371 /nfs/dbraw/zinc/04/73/71/574047371.db2.gz AUQVPQUDTRJQGU-UHFFFAOYSA-N 0 0 189.215 0.282 10 0 ACAERN Nc1cc(OC2CCC2)ncn1 87842976 574047377 /nfs/dbraw/zinc/04/73/77/574047377.db2.gz QSIJKHYLSAFWMM-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN CNc1nccc(O[C@@H]2CCOC2)n1 87848882 574047378 /nfs/dbraw/zinc/04/73/78/574047378.db2.gz IXHAQLHQIDAOBB-SSDOTTSWSA-N 0 0 195.222 0.686 10 0 ACAERN Nc1nccc(OC[C@H]2CCOC2)n1 87842794 574047386 /nfs/dbraw/zinc/04/73/86/574047386.db2.gz FLCMVNLVYWWIOH-ZETCQYMHSA-N 0 0 195.222 0.474 10 0 ACAERN Nc1nccc(Sc2nc[nH]n2)n1 87850361 574047391 /nfs/dbraw/zinc/04/73/91/574047391.db2.gz WDOPYHQZEPZVAN-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN Nc1ncc(F)c(O[C@@H]2CCOC2)n1 87848860 574047392 /nfs/dbraw/zinc/04/73/92/574047392.db2.gz SHVUNLACROLWAP-RXMQYKEDSA-N 0 0 199.185 0.366 10 0 ACAERN CC[C@@H](OC)[C@@H](C)O 113196735 574047400 /nfs/dbraw/zinc/04/74/00/574047400.db2.gz KDOAUFCGWZGCFP-PHDIDXHHSA-N 0 0 118.176 0.792 10 0 ACAERN NC(=O)Nc1csnn1 113190811 574047411 /nfs/dbraw/zinc/04/74/11/574047411.db2.gz VHXDHGALQPVNKI-UHFFFAOYSA-N 0 0 144.159 0.029 10 0 ACAERN NNc1ncc(F)c(OCC2CC2)n1 87879598 574048783 /nfs/dbraw/zinc/04/87/83/574048783.db2.gz WAFVOPYCHMFDBK-UHFFFAOYSA-N 0 0 198.201 0.690 10 0 ACAERN NNc1cc(SC2COC2)ncn1 87895290 574048787 /nfs/dbraw/zinc/04/87/87/574048787.db2.gz YUVQRWDAIMBNLN-UHFFFAOYSA-N 0 0 198.251 0.253 10 0 ACAERN CCC1([C@H]2NC(=S)NC2=O)CCC1 686130447 574048794 /nfs/dbraw/zinc/04/87/94/574048794.db2.gz CFYQZVOIZMTUGB-LURJTMIESA-N 0 0 198.291 0.940 10 0 ACAERN CC[C@H](C)C(=O)C(=O)OC 14592713 574413552 /nfs/dbraw/zinc/41/35/52/574413552.db2.gz ZPSBJVARKCHQDF-YFKPBYRVSA-N 0 0 144.170 0.775 10 0 endogenous,in-man ACAERN CC[C@@H](C)C(=O)C(=O)OC 14592712 574413556 /nfs/dbraw/zinc/41/35/56/574413556.db2.gz ZPSBJVARKCHQDF-RXMQYKEDSA-N 0 0 144.170 0.775 10 0 endogenous,in-man ACAERN CC(C)C[C@H](NC=[NH2+])C(=O)[O-] 39058029 574414452 /nfs/dbraw/zinc/41/44/52/574414452.db2.gz UJZHQJDUENIDDH-LURJTMIESA-N 0 0 158.201 0.682 10 0 endogenous,in-vitro ACAERN C[C@@H]1CC[C@H]([C@](C)(O)CO)C[C@@H]1O 86034643 574416934 /nfs/dbraw/zinc/41/69/34/574416934.db2.gz QOYJDVFOAJUXAR-XFWSIPNHSA-N 0 0 188.267 0.527 10 0 endogenous,in-man ACAERN CC(C)C[C@@H](NC=[NH2+])C(=O)[O-] 69488504 574416410 /nfs/dbraw/zinc/41/64/10/574416410.db2.gz UJZHQJDUENIDDH-ZCFIWIBFSA-N 0 0 158.201 0.682 10 0 endogenous,in-vitro ACAERN C[C@H](CO)[C@@H]1CC[C@@](C)(O)[C@H](O)C1 86034554 574416943 /nfs/dbraw/zinc/41/69/43/574416943.db2.gz JHIDFPUXRICDSW-ZYUZMQFOSA-N 0 0 188.267 0.527 10 0 endogenous,in-man ACAERN CCOC(=O)C(C)=O 100216788 574417242 /nfs/dbraw/zinc/41/72/42/574417242.db2.gz PSYUBHDPOIZRST-UHFFFAOYSA-N 0 0 116.116 0.621 10 0 endogenous,in-man ACAERN Cc1cc(C=O)c(C)n1CC(N)=O 9388 575188949 /nfs/dbraw/zinc/18/89/49/575188949.db2.gz DXOSDRXEFLUPDJ-UHFFFAOYSA-N 0 0 180.207 0.403 10 0 ACAERN Cc1nc(F)c(CO)c(C=O)c1O 2291 575189028 /nfs/dbraw/zinc/18/90/28/575189028.db2.gz NTOKCJHDRACAJH-UHFFFAOYSA-N 0 0 185.154 0.540 10 0 ACAERN O=c1ccc2c([nH]1)[C@@H](O)CCC2 38171480 575189088 /nfs/dbraw/zinc/18/90/88/575189088.db2.gz NDPAAAKJGKXFDR-ZETCQYMHSA-N 0 0 165.192 0.745 10 0 ACAERN O=C1CNC(=O)c2ccc(F)cc2N1 138730418 575189171 /nfs/dbraw/zinc/18/91/71/575189171.db2.gz SGVRENQUPKSXDW-UHFFFAOYSA-N 0 0 194.165 0.508 10 0 ACAERN O=c1ccc2c([nH]1)[C@H](O)CCC2 38171481 575189195 /nfs/dbraw/zinc/18/91/95/575189195.db2.gz NDPAAAKJGKXFDR-SSDOTTSWSA-N 0 0 165.192 0.745 10 0 ACAERN CN1CCC=C(c2nonc2N)C1 12622 575189242 /nfs/dbraw/zinc/18/92/42/575189242.db2.gz BGINCMFESYLITQ-UHFFFAOYSA-N 0 0 180.211 0.371 10 0 ACAERN O=c1[nH]c2c([nH]1)-c1ccncc1CC2 3695 575189250 /nfs/dbraw/zinc/18/92/50/575189250.db2.gz ZTERSESIUTUQKT-UHFFFAOYSA-N 0 0 187.202 0.864 10 0 ACAERN CC(C)C[C@@H]1C(=O)N[C@H]2CCC(=O)N21 10966 575189303 /nfs/dbraw/zinc/18/93/03/575189303.db2.gz MFYVYJSUTRYPOS-HTQZYQBOSA-N 0 0 196.250 0.479 10 0 ACAERN CCn1nc(N)c(=O)c2ccccc21 5743 575189451 /nfs/dbraw/zinc/18/94/51/575189451.db2.gz BZPMNHDUNCLOLB-UHFFFAOYSA-N 0 0 189.218 0.999 10 0 ACAERN COC(C)(C)C[NH2+][C@H](C)c1nnn[n-]1 320135210 1450002119 /nfs/dbraw/zinc/00/21/19/1450002119.db2.gz UADHTDMGSZAIGF-ZCFIWIBFSA-N 0 0 199.258 0.275 10 0 ACAERN CN(Cc1ccsc1)c1nnn[n-]1 693691865 1450010339 /nfs/dbraw/zinc/01/03/39/1450010339.db2.gz NPLJPYGOMNGSGR-UHFFFAOYSA-N 0 0 195.251 0.898 10 0 ACAERN C1CC(CSc2nn[n-]n2)CC[NH2+]1 214183161 1450015017 /nfs/dbraw/zinc/01/50/17/1450015017.db2.gz JQLLEWGPAJDFNZ-UHFFFAOYSA-N 0 0 199.283 0.291 10 0 ACAERN C[C@@H]1O[C@H](C)[C@H](n2[n-]nnc2=[NH2+])[C@H]1C 701203917 1450015116 /nfs/dbraw/zinc/01/51/16/1450015116.db2.gz KUNILHHMLKBDDK-VWDOSNQTSA-N 0 0 197.242 0.070 10 0 ACAERN Cn1[n-]nnc1=[NH+]C[C@]1(C)CC1(C)C 705408682 1450063271 /nfs/dbraw/zinc/06/32/71/1450063271.db2.gz ZCTAPLKIURFNRG-VIFPVBQESA-N 0 0 195.270 0.480 10 0 ACAERN C[C@@H]1O[C@H](C)[C@H](n2[n-]nnc2=[NH2+])[C@@H]1C 701203918 1450074473 /nfs/dbraw/zinc/07/44/73/1450074473.db2.gz KUNILHHMLKBDDK-XZBKPIIZSA-N 0 0 197.242 0.070 10 0 ACAERN [NH3+]Cc1cccc(Oc2nnn[n-]2)c1 211506105 1450130194 /nfs/dbraw/zinc/13/01/94/1450130194.db2.gz NVRCDWYIDCQZGM-UHFFFAOYSA-N 0 0 191.194 0.451 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CC[C@@H]2C[C@@H]21)c1nnn[n-]1 306976459 1450148006 /nfs/dbraw/zinc/14/80/06/1450148006.db2.gz AIKLKVRUWDRPPU-OOJXKGFFSA-N 0 0 193.254 0.649 10 0 ACAERN C[C@H]1CCC[C@]([NH3+])(c2nnn[n-]2)CC1 83434650 1450155309 /nfs/dbraw/zinc/15/53/09/1450155309.db2.gz BQYUHLMESASBEB-IONNQARKSA-N 0 0 195.270 0.954 10 0 ACAERN CC(C)CC1(n2[n-]nnc2=[NH2+])CC1 642867688 1450216204 /nfs/dbraw/zinc/21/62/04/1450216204.db2.gz BKJSSRSCZBJSNZ-UHFFFAOYSA-N 0 0 181.243 0.621 10 0 ACAERN C[N@@H+]1CCC[C@H](c2nnn[n-]2)CC1 95327144 1450219025 /nfs/dbraw/zinc/21/90/25/1450219025.db2.gz FYBGIAIGTPSNFX-ZETCQYMHSA-N 0 0 181.243 0.399 10 0 ACAERN FC(F)OCCCNc1nnn[n-]1 693740501 1450225693 /nfs/dbraw/zinc/22/56/93/1450225693.db2.gz XXJIIUVYHXXYCD-UHFFFAOYSA-N 0 0 193.157 0.241 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1C[C@@H]2CCCC[C@@H]21 712578121 1450252791 /nfs/dbraw/zinc/25/27/91/1450252791.db2.gz YNXBXZOQEZCUKQ-BIIVOSGPSA-N 0 0 193.254 0.837 10 0 ACAERN CC(C)C1([C@@H]([NH3+])c2nnn[n-]2)CC1 687554420 1450268776 /nfs/dbraw/zinc/26/87/76/1450268776.db2.gz CELPXEUQSXGFSA-LURJTMIESA-N 0 0 181.243 0.636 10 0 ACAERN CSC1CC(n2[n-]nnc2=[NH2+])C1 642868530 1450296037 /nfs/dbraw/zinc/29/60/37/1450296037.db2.gz QDPMJIWHGFALPX-UHFFFAOYSA-N 0 0 185.256 0.152 10 0 ACAERN COC[C@H]1CCCN(c2nnn[n-]2)C1 693713649 1450315153 /nfs/dbraw/zinc/31/51/53/1450315153.db2.gz PCVODWXXEWBLFR-ZETCQYMHSA-N 0 0 197.242 0.063 10 0 ACAERN Cn1[n-]nnc1=[NH+]C[C@H]1C[C@@H]2C[C@@H]2C1 697974349 1450348827 /nfs/dbraw/zinc/34/88/27/1450348827.db2.gz QNMRGUMWGGGFAU-RNLVFQAGSA-N 0 0 193.254 0.090 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CC[C@H]2CCC[C@@H]21 707844228 1450364567 /nfs/dbraw/zinc/36/45/67/1450364567.db2.gz XRPQMOZQLQIFJM-BKPPORCPSA-N 0 0 193.254 0.564 10 0 ACAERN C[C@H]([NH2+]C[C@@]1(C)C[C@H]1C)c1nnn[n-]1 714621754 1450365437 /nfs/dbraw/zinc/36/54/37/1450365437.db2.gz KUGKQFHKMJMNDB-BKPPORCPSA-N 0 0 195.270 0.896 10 0 ACAERN [NH2+]=c1nn[n-]n1CC[C@@H]1C[C@H]1C1CC1 712709944 1450370943 /nfs/dbraw/zinc/37/09/43/1450370943.db2.gz KUKRUUJSLAYOGS-SFYZADRCSA-N 0 0 193.254 0.522 10 0 ACAERN C[C@H]1C[C@@H]1C[NH2+]CCCc1nnn[n-]1 705219942 1450392753 /nfs/dbraw/zinc/39/27/53/1450392753.db2.gz WQNXVOUIYMDAAJ-JGVFFNPUSA-N 0 0 195.270 0.378 10 0 ACAERN COC1CC([NH2+][C@H](C)c2nnn[n-]2)C1 234738936 1450406049 /nfs/dbraw/zinc/40/60/49/1450406049.db2.gz OIZJOCFVEPYEJF-GRQBKTHUSA-N 0 0 197.242 0.028 10 0 ACAERN CC(C)n1cnc2c(N)ncnc21 1691432 486708062 /nfs/dbraw/zinc/70/80/62/486708062.db2.gz BCMZIPWCRGOWEV-UHFFFAOYSA-N 0 0 177.211 0.989 10 0 in-vivo ACAERN C[C@@H]1CN(N=O)CCN1N=O 5735785 486709842 /nfs/dbraw/zinc/70/98/42/486709842.db2.gz FGFXABWVPFHRID-RXMQYKEDSA-N 0 0 158.161 0.355 10 0 ACAERN CCN(CC)Cc1noc(CN)n1 16944007 486711300 /nfs/dbraw/zinc/71/13/00/486711300.db2.gz PIFVAEBRWQQUFP-UHFFFAOYSA-N 0 0 184.243 0.370 10 0 ACAERN CC(=O)N[C@](C)(CO)C(C)C 17830879 486711717 /nfs/dbraw/zinc/71/17/17/486711717.db2.gz NSGCAJYKBXOPGQ-MRVPVSSYSA-N 0 0 159.229 0.530 10 0 ACAERN CCNC(=O)CC(F)(F)CN 17673234 486711750 /nfs/dbraw/zinc/71/17/50/486711750.db2.gz BXCCRPGVBAZPRA-UHFFFAOYSA-N 0 0 166.171 0.107 10 0 ACAERN CC(=O)N[C@@](C)(CO)C(C)C 17830882 486712035 /nfs/dbraw/zinc/71/20/35/486712035.db2.gz NSGCAJYKBXOPGQ-QMMMGPOBSA-N 0 0 159.229 0.530 10 0 ACAERN CC(C)n1ncnn1 38324740 486722119 /nfs/dbraw/zinc/72/21/19/486722119.db2.gz GUCHKXYEXZMOHO-UHFFFAOYSA-N 0 0 112.136 0.254 10 0 ACAERN CCn1cnc(C(=O)NC)c1 39064855 486722126 /nfs/dbraw/zinc/72/21/26/486722126.db2.gz GTIMMDJLIUOYQB-UHFFFAOYSA-N 0 0 153.185 0.263 10 0 ACAERN Cc1ccc(NS(N)(=O)=O)nc1 39121648 486722697 /nfs/dbraw/zinc/72/26/97/486722697.db2.gz WGJDZRNEWSMFFR-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN CC(=O)NC1=NC(=O)CS1 39134866 486722707 /nfs/dbraw/zinc/72/27/07/486722707.db2.gz NEFDGICWGAYKAG-UHFFFAOYSA-N 0 0 158.182 0.807 10 0 ACAERN C[C@@H]1CO[C@]2(C)C=CC(=O)N12 39080460 486722722 /nfs/dbraw/zinc/72/27/22/486722722.db2.gz KCNFWWNHNHOFJL-HTRCEHHLSA-N 0 0 153.181 0.520 10 0 ACAERN c1nc2ncn3c2n1COC3 39080122 486722728 /nfs/dbraw/zinc/72/27/28/486722728.db2.gz INFABCSNUGSUGQ-UHFFFAOYSA-N 0 0 150.141 0.178 10 0 ACAERN C[C@H]1CCc2nccc(=O)n21 39080035 486722981 /nfs/dbraw/zinc/72/29/81/486722981.db2.gz VAOLNWDEJMUXOX-LURJTMIESA-N 0 0 150.181 0.751 10 0 ACAERN CC(=O)Nc1cc(=O)n(C)[nH]1 39133835 486722986 /nfs/dbraw/zinc/72/29/86/486722986.db2.gz RNEIXWDBYGARGW-UHFFFAOYSA-N 0 0 155.157 0.084 10 0 ACAERN OCc1cccc(N2CC2)c1 39079950 486723218 /nfs/dbraw/zinc/72/32/18/486723218.db2.gz XGOXFTUKAVSOEH-UHFFFAOYSA-N 0 0 149.193 0.999 10 0 ACAERN Cc1cc2occn2c(=N)n1 39080131 486723253 /nfs/dbraw/zinc/72/32/53/486723253.db2.gz SBFBNRMZRLJOIE-UHFFFAOYSA-N 0 0 149.153 0.715 10 0 ACAERN OCc1ccn2ccnc2n1 39079985 486723284 /nfs/dbraw/zinc/72/32/84/486723284.db2.gz HULJABRVUJMQLS-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN CC[C@@H](C)NC(=O)Cn1ccnc1 41391578 486723844 /nfs/dbraw/zinc/72/38/44/486723844.db2.gz NUSFUEFLZIPIFN-MRVPVSSYSA-N 0 0 181.239 0.798 10 0 ACAERN CC[C@H](C)NC(=O)Cn1ccnc1 41391580 486724459 /nfs/dbraw/zinc/72/44/59/486724459.db2.gz NUSFUEFLZIPIFN-QMMMGPOBSA-N 0 0 181.239 0.798 10 0 ACAERN C[C@@H](CO)N(C)C(=O)NC1CC=CC1 670137149 486737232 /nfs/dbraw/zinc/73/72/32/486737232.db2.gz CEKSGLOUTDNNQX-QMMMGPOBSA-N 0 0 198.266 0.727 10 0 ACAERN CN(CCCO)C(=O)NC1CC=CC1 669600645 486728552 /nfs/dbraw/zinc/72/85/52/486728552.db2.gz ZXPONBMKVQTYTD-UHFFFAOYSA-N 0 0 198.266 0.729 10 0 ACAERN Cc1c[nH]nc1C(=O)Nc1cnoc1 669599667 486728974 /nfs/dbraw/zinc/72/89/74/486728974.db2.gz ORSOSPVUKGMBMR-UHFFFAOYSA-N 0 0 192.178 0.958 10 0 ACAERN CN(CCCO)C(=O)c1ccn(C)c1 669632163 486729487 /nfs/dbraw/zinc/72/94/87/486729487.db2.gz NWCYMMDUVXURGC-UHFFFAOYSA-N 0 0 196.250 0.480 10 0 ACAERN CN(CCCO)C(=O)[C@H]1C[C@H]1C1CC1 669632014 486729495 /nfs/dbraw/zinc/72/94/95/486729495.db2.gz WDLXEDSVMTWUIL-UWVGGRQHSA-N 0 0 197.278 0.873 10 0 ACAERN CCNC(=O)N1CCC2(CCO2)CC1 669641776 486729591 /nfs/dbraw/zinc/72/95/91/486729591.db2.gz FBDPFHNSZUNRAD-UHFFFAOYSA-N 0 0 198.266 0.971 10 0 ACAERN Cc1c[nH]cc1C(=O)N(C)CCCO 669631836 486729753 /nfs/dbraw/zinc/72/97/53/486729753.db2.gz HSGIXGHYWFLZQD-UHFFFAOYSA-N 0 0 196.250 0.778 10 0 ACAERN CN(CCCO)C(=O)Cc1ccoc1 669631917 486729819 /nfs/dbraw/zinc/72/98/19/486729819.db2.gz BQDZVTXSYFACKV-UHFFFAOYSA-N 0 0 197.234 0.663 10 0 ACAERN Cc1c[nH]nc1C(=O)N1CC(C)(F)C1 669619949 486729833 /nfs/dbraw/zinc/72/98/33/486729833.db2.gz KDCVFSIODHSGMY-UHFFFAOYSA-N 0 0 197.213 0.902 10 0 ACAERN Cc1cc(C(=O)N(C)CCCO)[nH]n1 669631691 486729930 /nfs/dbraw/zinc/72/99/30/486729930.db2.gz KBBRFDGJJXQZDP-UHFFFAOYSA-N 0 0 197.238 0.173 10 0 ACAERN Cc1nc(C(=O)N(C)CCCO)c[nH]1 669632025 486729970 /nfs/dbraw/zinc/72/99/70/486729970.db2.gz OMEVSGVINKUPAN-UHFFFAOYSA-N 0 0 197.238 0.173 10 0 ACAERN CN(CCCO)C(=O)Cc1ccco1 669631966 486730003 /nfs/dbraw/zinc/73/00/03/486730003.db2.gz CHTBWVFDBUURSM-UHFFFAOYSA-N 0 0 197.234 0.663 10 0 ACAERN Cc1[nH]ccc1C(=O)N(C)CCCO 669632147 486730274 /nfs/dbraw/zinc/73/02/74/486730274.db2.gz 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486734555 /nfs/dbraw/zinc/73/45/55/486734555.db2.gz CORMKXHMFTUHQX-OPRDCNLKSA-N 0 0 195.262 0.890 10 0 ACAERN CC1CN(C(=O)CCc2c[nH]cn2)C1 669910338 486734642 /nfs/dbraw/zinc/73/46/42/486734642.db2.gz YKXSPBOZGQHMKE-UHFFFAOYSA-N 0 0 193.250 0.821 10 0 ACAERN CC(=O)NC(C)(C)C(=O)N1CC(C)C1 669910564 486734667 /nfs/dbraw/zinc/73/46/67/486734667.db2.gz YPGOOWOHJRUEGS-UHFFFAOYSA-N 0 0 198.266 0.379 10 0 ACAERN CCCC(=O)NCC(=O)N1CC(C)C1 669910352 486734764 /nfs/dbraw/zinc/73/47/64/486734764.db2.gz BVQPBEOJESCMNN-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN CC1CN(C(=O)Cc2cncn2C)C1 669910695 486734786 /nfs/dbraw/zinc/73/47/86/486734786.db2.gz TXHPLQAPUPDURP-UHFFFAOYSA-N 0 0 193.250 0.441 10 0 ACAERN CCNC(=O)CCC(=O)N1CC(C)C1 669910271 486734823 /nfs/dbraw/zinc/73/48/23/486734823.db2.gz UEIOJADBCHNYNJ-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN CC1CN(C(=O)[C@@H]2[C@@H]3CCCO[C@@H]32)C1 669910578 486734849 /nfs/dbraw/zinc/73/48/49/486734849.db2.gz CORMKXHMFTUHQX-AEJSXWLSSA-N 0 0 195.262 0.890 10 0 ACAERN CCC(=O)N[C@H](C)C(=O)N1CC(C)C1 669910587 486734855 /nfs/dbraw/zinc/73/48/55/486734855.db2.gz FCPKSOANZSCXST-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CCNC(=O)NC1(CC(N)=O)CCC1 669839132 486734960 /nfs/dbraw/zinc/73/49/60/486734960.db2.gz OXKJTJFPBKQQJL-UHFFFAOYSA-N 0 0 199.254 0.104 10 0 ACAERN CCC(=O)N[C@@H](C)C(=O)N1CC(C)C1 669910588 486734970 /nfs/dbraw/zinc/73/49/70/486734970.db2.gz FCPKSOANZSCXST-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN CNC(=O)CCCC(=O)N1CC(C)C1 669910520 486735055 /nfs/dbraw/zinc/73/50/55/486735055.db2.gz JWZCKFMRIBYNEC-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN Cc1cc(COCC(=O)N(C)C)on1 669894398 486735077 /nfs/dbraw/zinc/73/50/77/486735077.db2.gz PVPJAKNWPIZNNM-UHFFFAOYSA-N 0 0 198.222 0.588 10 0 ACAERN O=C(C1CC1)N1C[C@H]2COC[C@@H](C1)O2 669903829 486735085 /nfs/dbraw/zinc/73/50/85/486735085.db2.gz DTONFQWKSMXNKX-DTORHVGOSA-N 0 0 197.234 0.023 10 0 ACAERN Cc1cc(C(=O)N2CC(C)C2)ncn1 669910284 486735265 /nfs/dbraw/zinc/73/52/65/486735265.db2.gz AJYCIZIRCLGFGC-UHFFFAOYSA-N 0 0 191.234 0.877 10 0 ACAERN CC1CN(C(=O)CCn2ccnn2)C1 669910359 486735270 /nfs/dbraw/zinc/73/52/70/486735270.db2.gz GBZWAPIPOQKZFX-UHFFFAOYSA-N 0 0 194.238 0.147 10 0 ACAERN CC1CN(C(=O)C2(C(N)=O)CCC2)C1 669910312 486735292 /nfs/dbraw/zinc/73/52/92/486735292.db2.gz ODEVEIUADIGJLB-UHFFFAOYSA-N 0 0 196.250 0.120 10 0 ACAERN CCn1nccc1C(=O)N1CC(C)C1 669910513 486735312 /nfs/dbraw/zinc/73/53/12/486735312.db2.gz HZBDBTUFZKYTLE-UHFFFAOYSA-N 0 0 193.250 0.995 10 0 ACAERN NC(=O)c1ccnn1Cc1ccno1 669825305 486735333 /nfs/dbraw/zinc/73/53/33/486735333.db2.gz RLBQFUSILKYMAR-UHFFFAOYSA-N 0 0 192.178 0.018 10 0 ACAERN Cc1c(C(=O)N2CC(C)C2)nnn1C 669910459 486735388 /nfs/dbraw/zinc/73/53/88/486735388.db2.gz OXMOKCDUBWUMFD-UHFFFAOYSA-N 0 0 194.238 0.215 10 0 ACAERN CCCCCNC(=O)CO 49804504 486735484 /nfs/dbraw/zinc/73/54/84/486735484.db2.gz BOELJSPAIXVQPX-UHFFFAOYSA-N 0 0 145.202 0.285 10 0 ACAERN CCNC(=O)Nc1ccnc(OC)n1 669995231 486735754 /nfs/dbraw/zinc/73/57/54/486735754.db2.gz 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/nfs/dbraw/zinc/73/60/83/486736083.db2.gz RAXFEKBQWSKFQW-UHFFFAOYSA-N 0 0 194.238 0.321 10 0 ACAERN OC[C@]1(F)CCN(c2cccnn2)C1 669972652 486736145 /nfs/dbraw/zinc/73/61/45/486736145.db2.gz MOGGTMQMCNFZGE-VIFPVBQESA-N 0 0 197.213 0.387 10 0 ACAERN CCN1CC[C@H](NC(=O)C(C)C)C1=O 670034427 486736189 /nfs/dbraw/zinc/73/61/89/486736189.db2.gz VNPOAXRQJIGJIK-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN CCN1CC[C@@H](NC(=O)C(C)C)C1=O 670034426 486736221 /nfs/dbraw/zinc/73/62/21/486736221.db2.gz VNPOAXRQJIGJIK-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CCN1CC[C@@H](NC(=O)C2CC2)C1=O 670029290 486736261 /nfs/dbraw/zinc/73/62/61/486736261.db2.gz MLNQIQLOIHFLRK-MRVPVSSYSA-N 0 0 196.250 0.133 10 0 ACAERN COc1cc(N(C)[C@@H](C)CO)ncn1 669970961 486736308 /nfs/dbraw/zinc/73/63/08/486736308.db2.gz UXKWNBXAXIUEKE-ZETCQYMHSA-N 0 0 197.238 0.302 10 0 ACAERN C[C@@H](CO)N(C)C(=O)[C@H]1C[C@H]1C1CC1 670152714 486737144 /nfs/dbraw/zinc/73/71/44/486737144.db2.gz OZUQAYKVVUCINN-HGNGGELXSA-N 0 0 197.278 0.872 10 0 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/nfs/dbraw/zinc/73/74/01/486737401.db2.gz FPKBKCWKBYCQRM-ZETCQYMHSA-N 0 0 198.222 0.056 10 0 ACAERN CCc1nnc(CN(C)[C@@H](C)CO)[nH]1 670107246 486737498 /nfs/dbraw/zinc/73/74/98/486737498.db2.gz AEBSOUFNHKJDKW-ZETCQYMHSA-N 0 0 198.270 0.180 10 0 ACAERN C[C@@H](CO)N(C)C(=O)Cc1ccco1 670152736 486737591 /nfs/dbraw/zinc/73/75/91/486737591.db2.gz GFBFRESZUUJNIA-QMMMGPOBSA-N 0 0 197.234 0.661 10 0 ACAERN COCC(=O)Nc1ncc(OC)cn1 670370739 486739315 /nfs/dbraw/zinc/73/93/15/486739315.db2.gz YTQDNOIAPFSIJH-UHFFFAOYSA-N 0 0 197.194 0.070 10 0 ACAERN CC1(C)COCN1C(=O)c1ccn[nH]1 670389445 486739326 /nfs/dbraw/zinc/73/93/26/486739326.db2.gz XQCBHAXOTWGRIA-UHFFFAOYSA-N 0 0 195.222 0.618 10 0 ACAERN COc1cnc(NC(=O)C2CC2)nc1 670370741 486739504 /nfs/dbraw/zinc/73/95/04/486739504.db2.gz ZFLNMXGWSQSLKY-UHFFFAOYSA-N 0 0 193.206 0.834 10 0 ACAERN CC1(C)COCN1C(=O)c1ccon1 670388681 486739892 /nfs/dbraw/zinc/73/98/92/486739892.db2.gz LZYAYHQOAKZIOR-UHFFFAOYSA-N 0 0 196.206 0.883 10 0 ACAERN CCC(=O)N(C)c1ncc(OC)cn1 670371190 486739941 /nfs/dbraw/zinc/73/99/41/486739941.db2.gz DVFOYDRMQYUFFF-UHFFFAOYSA-N 0 0 195.222 0.858 10 0 ACAERN O=C(NCCO)c1cc[nH]c1C1CC1 670753776 486740331 /nfs/dbraw/zinc/74/03/31/486740331.db2.gz IVHUPYHJEHQHDV-UHFFFAOYSA-N 0 0 194.234 0.614 10 0 ACAERN C[C@H](CC(N)=O)C(=O)NC[C@H]1C[C@H]1C 670414219 486740656 /nfs/dbraw/zinc/74/06/56/486740656.db2.gz USRLFBWPJYIPRN-BWZBUEFSSA-N 0 0 198.266 0.270 10 0 ACAERN C[C@H](NC(=O)[C@H](C)CC(N)=O)C1CC1 670413387 486740674 /nfs/dbraw/zinc/74/06/74/486740674.db2.gz GNGLZZQRVCHRNZ-RQJHMYQMSA-N 0 0 198.266 0.413 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)[C@H](C)CC(N)=O 670414222 486740680 /nfs/dbraw/zinc/74/06/80/486740680.db2.gz USRLFBWPJYIPRN-XLPZGREQSA-N 0 0 198.266 0.270 10 0 ACAERN C[C@H](CC(N)=O)C(=O)NC[C@@H]1C[C@H]1C 670414220 486740687 /nfs/dbraw/zinc/74/06/87/486740687.db2.gz USRLFBWPJYIPRN-PRJMDXOYSA-N 0 0 198.266 0.270 10 0 ACAERN CCNC(=O)c1ccnc2n[nH]nc12 670413339 486740716 /nfs/dbraw/zinc/74/07/16/486740716.db2.gz 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/nfs/dbraw/zinc/74/16/65/486741665.db2.gz OILWBINQCUIPPD-ZETCQYMHSA-N 0 0 191.234 0.271 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@H](CO)C1 51884016 486741753 /nfs/dbraw/zinc/74/17/53/486741753.db2.gz SYLTZYSQBFCKRS-CIUDSAMLSA-N 0 0 183.251 0.483 10 0 ACAERN CCCCCn1cc(CO)nn1 52221613 486742595 /nfs/dbraw/zinc/74/25/95/486742595.db2.gz DYGYDLGRPUBYQE-UHFFFAOYSA-N 0 0 169.228 0.961 10 0 ACAERN O=c1c2cccnc2ncn1CCF 671163091 486742673 /nfs/dbraw/zinc/74/26/73/486742673.db2.gz FUAJJSUOIDYMFW-UHFFFAOYSA-N 0 0 193.181 0.761 10 0 ACAERN CCN1OC[C@H](N2CCCCC2)C1=O 670991524 486742825 /nfs/dbraw/zinc/74/28/25/486742825.db2.gz OSLZCGODIBYPRK-VIFPVBQESA-N 0 0 198.266 0.635 10 0 ACAERN CNC(=O)C(=O)NCCC1=CCCC1 671149248 486742945 /nfs/dbraw/zinc/74/29/45/486742945.db2.gz SDKAHKBEWUCYRG-UHFFFAOYSA-N 0 0 196.250 0.349 10 0 ACAERN Cn1ncc2c(=O)n(CCF)cnc21 671160942 486742970 /nfs/dbraw/zinc/74/29/70/486742970.db2.gz HZUFWFNTHIVVPN-UHFFFAOYSA-N 0 0 196.185 0.100 10 0 ACAERN Cc1c[nH]nc1CN(C)CC[C@H](C)O 671126331 486742980 /nfs/dbraw/zinc/74/29/80/486742980.db2.gz COQREQVZERMSQT-VIFPVBQESA-N 0 0 197.282 0.921 10 0 ACAERN CCN1OC[C@@H](N2CCCCC2)C1=O 670991523 486743020 /nfs/dbraw/zinc/74/30/20/486743020.db2.gz OSLZCGODIBYPRK-SECBINFHSA-N 0 0 198.266 0.635 10 0 ACAERN Cc1c[nH]nc1CN(C)CC[C@@H](C)O 671126330 486743147 /nfs/dbraw/zinc/74/31/47/486743147.db2.gz COQREQVZERMSQT-SECBINFHSA-N 0 0 197.282 0.921 10 0 ACAERN COCc1nn(CC=C(C)C)c(=O)o1 671164146 486743398 /nfs/dbraw/zinc/74/33/98/486743398.db2.gz BPZDVPOURKDMBF-UHFFFAOYSA-N 0 0 198.222 0.949 10 0 ACAERN CNC(=O)N1CC[C@@]2(CCCOC2)C1 671193299 486744059 /nfs/dbraw/zinc/74/40/59/486744059.db2.gz CWBPJSQDJFRQHT-JTQLQIEISA-N 0 0 198.266 0.828 10 0 ACAERN CNC(=O)N1CC[C@]2(CCCOC2)C1 671193300 486744084 /nfs/dbraw/zinc/74/40/84/486744084.db2.gz CWBPJSQDJFRQHT-SNVBAGLBSA-N 0 0 198.266 0.828 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1C[C@]12CCOC2 671238045 486744365 /nfs/dbraw/zinc/74/43/65/486744365.db2.gz UDRLWIZWXAHWNV-CDLYGTGVSA-N 0 0 195.262 0.938 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@@]12CCOC2 671238047 486744371 /nfs/dbraw/zinc/74/43/71/486744371.db2.gz UDRLWIZWXAHWNV-PKIKSRDPSA-N 0 0 195.262 0.938 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1C[C@@]12CCOC2 671238048 486744479 /nfs/dbraw/zinc/74/44/79/486744479.db2.gz UDRLWIZWXAHWNV-TURQNECASA-N 0 0 195.262 0.938 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@]12CCOC2 671238046 486744495 /nfs/dbraw/zinc/74/44/95/486744495.db2.gz UDRLWIZWXAHWNV-LOKLDPHHSA-N 0 0 195.262 0.938 10 0 ACAERN Cc1cnc(CN(C)[C@H](C)CO)nc1 671248967 486746295 /nfs/dbraw/zinc/74/62/95/486746295.db2.gz KDZVKTNPWRNNNW-SECBINFHSA-N 0 0 195.266 0.598 10 0 ACAERN CCC(=O)N[C@@H](C)C(=O)N[C@@H]1C[C@H]1C 671288297 486746404 /nfs/dbraw/zinc/74/64/04/486746404.db2.gz LTLTYOKFKOEKIS-GJMOJQLCSA-N 0 0 198.266 0.426 10 0 ACAERN CC(=O)N1CCC[C@H]1CCCO 52758722 486746664 /nfs/dbraw/zinc/74/66/64/486746664.db2.gz LKFHIBMVSCVVBI-VIFPVBQESA-N 0 0 171.240 0.770 10 0 ACAERN CC(=O)N1CCC[C@@H]1CCCO 52758720 486746815 /nfs/dbraw/zinc/74/68/15/486746815.db2.gz LKFHIBMVSCVVBI-SECBINFHSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCNC(=O)C1 671288460 486747413 /nfs/dbraw/zinc/74/74/13/486747413.db2.gz QUQHHLMQNFOLOL-BWZBUEFSSA-N 0 0 196.250 0.037 10 0 ACAERN CC(=O)N1CCC[C@H]1Cn1ccnn1 671493515 486747431 /nfs/dbraw/zinc/74/74/31/486747431.db2.gz CBNMFXSGXKCMAC-VIFPVBQESA-N 0 0 194.238 0.289 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1CCNC(=O)C1 671288461 486747658 /nfs/dbraw/zinc/74/76/58/486747658.db2.gz QUQHHLMQNFOLOL-GJMOJQLCSA-N 0 0 196.250 0.037 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1[C@H]2CCCO[C@H]21 671288717 486747909 /nfs/dbraw/zinc/74/79/09/486747909.db2.gz UUKPKCPRQNTNCV-VVULQXIFSA-N 0 0 195.262 0.936 10 0 ACAERN CO[C@H](C)C(=O)N1CCn2nccc21 671590709 486748192 /nfs/dbraw/zinc/74/81/92/486748192.db2.gz DVRAPKNULUFSED-SSDOTTSWSA-N 0 0 195.222 0.265 10 0 ACAERN CO[C@@H](C)C(=O)N1CCn2nccc21 671590710 486748464 /nfs/dbraw/zinc/74/84/64/486748464.db2.gz DVRAPKNULUFSED-ZETCQYMHSA-N 0 0 195.222 0.265 10 0 ACAERN O=C1[C@H]2C[C@H]2C(=O)N1C[C@@H]1CCCO1 671617120 486748475 /nfs/dbraw/zinc/74/84/75/486748475.db2.gz YERVZKMLLUSOHC-BIIVOSGPSA-N 0 0 195.218 0.170 10 0 ACAERN Cc1cncc(=O)n1Cc1ccno1 671618789 486748520 /nfs/dbraw/zinc/74/85/20/486748520.db2.gz WPPZOSATQIJSKQ-UHFFFAOYSA-N 0 0 191.190 0.588 10 0 ACAERN COCCCCn1c(C)cncc1=O 671618817 486748598 /nfs/dbraw/zinc/74/85/98/486748598.db2.gz HRYKPDHOGPHQPE-UHFFFAOYSA-N 0 0 196.250 0.978 10 0 ACAERN Cc1cc(C(=O)N[C@@H]2C[C@H]2C)ncn1 671593936 486748618 /nfs/dbraw/zinc/74/86/18/486748618.db2.gz CRBNTJHJZUIXJJ-HTRCEHHLSA-N 0 0 191.234 0.923 10 0 ACAERN O=C(C1=CCC1)N1CCn2nccc21 671590485 486748713 /nfs/dbraw/zinc/74/87/13/486748713.db2.gz PGOXLPDSQGZEAB-UHFFFAOYSA-N 0 0 189.218 0.950 10 0 ACAERN O=C1[C@H]2C[C@H]2C(=O)N1C[C@H]1CCCO1 671617122 486748825 /nfs/dbraw/zinc/74/88/25/486748825.db2.gz YERVZKMLLUSOHC-PRJMDXOYSA-N 0 0 195.218 0.170 10 0 ACAERN OCCC[N@@H+]1CCC[C@@H]1c1cc[nH]n1 671628408 486749247 /nfs/dbraw/zinc/74/92/47/486749247.db2.gz WZYCDSZTNZFHFI-SNVBAGLBSA-N 0 0 195.266 0.929 10 0 ACAERN OCCC[N@@H+]1CCC[C@H]1c1cc[nH]n1 671628407 486750068 /nfs/dbraw/zinc/75/00/68/486750068.db2.gz WZYCDSZTNZFHFI-JTQLQIEISA-N 0 0 195.266 0.929 10 0 ACAERN NC(=O)c1cnc(OCC2CC2)cn1 671631334 486750711 /nfs/dbraw/zinc/75/07/11/486750711.db2.gz NJWZSKOJPHFIRM-UHFFFAOYSA-N 0 0 193.206 0.364 10 0 ACAERN CCc1nc(C(=O)NCCO)c(C)o1 671643657 486751120 /nfs/dbraw/zinc/75/11/20/486751120.db2.gz KILOKWRBIDAWEL-UHFFFAOYSA-N 0 0 198.222 0.268 10 0 ACAERN CCOCCC(=O)N1CCC(=O)CC1 53733286 486751731 /nfs/dbraw/zinc/75/17/31/486751731.db2.gz FGWJFWBPUUJCAP-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CCN(Cc1cn(C)nn1)C[C@@H](C)O 671706862 486752663 /nfs/dbraw/zinc/75/26/63/486752663.db2.gz DPIMHTQGQOUGAK-MRVPVSSYSA-N 0 0 198.270 0.018 10 0 ACAERN CCN(Cc1cn(C)nn1)C[C@H](C)O 671705253 486753236 /nfs/dbraw/zinc/75/32/36/486753236.db2.gz DPIMHTQGQOUGAK-QMMMGPOBSA-N 0 0 198.270 0.018 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)[C@H]1CCC(=O)N1 672345088 486766381 /nfs/dbraw/zinc/76/63/81/486766381.db2.gz JOXKPLUXHORJQH-BIIVOSGPSA-N 0 0 196.250 0.180 10 0 ACAERN CN(Cc1ncccn1)C1(CO)CC1 671727572 486754226 /nfs/dbraw/zinc/75/42/26/486754226.db2.gz WXPDZMHBZYJCLS-UHFFFAOYSA-N 0 0 193.250 0.433 10 0 ACAERN O=C(CO)N1CCC[C@@H]1c1cc[nH]n1 671836403 486757185 /nfs/dbraw/zinc/75/71/85/486757185.db2.gz HTYUCJGQHJFQLS-MRVPVSSYSA-N 0 0 195.222 0.066 10 0 ACAERN O=C(CO)N1CCC[C@H]1c1cc[nH]n1 671836407 486757227 /nfs/dbraw/zinc/75/72/27/486757227.db2.gz HTYUCJGQHJFQLS-QMMMGPOBSA-N 0 0 195.222 0.066 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N[C@@H]1CC[C@H]1C 671901598 486757293 /nfs/dbraw/zinc/75/72/93/486757293.db2.gz ZEVZHHSIKFFKOG-ZXFLCMHBSA-N 0 0 198.266 0.426 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N[C@H]1CC[C@@H]1C 671901597 486757320 /nfs/dbraw/zinc/75/73/20/486757320.db2.gz ZEVZHHSIKFFKOG-OOZYFLPDSA-N 0 0 198.266 0.426 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H]1C[C@H]1C1CC1 671843734 486757325 /nfs/dbraw/zinc/75/73/25/486757325.db2.gz WJABMAMOTBMFTQ-IVZWLZJFSA-N 0 0 197.278 0.918 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@H]1[C@H]2CCC[C@H]21 671836854 486757465 /nfs/dbraw/zinc/75/74/65/486757465.db2.gz RQZFTRMCSQEIRF-UTINFBMNSA-N 0 0 197.278 0.918 10 0 ACAERN CCCN(CCO)Cc1ncccn1 54462432 486757494 /nfs/dbraw/zinc/75/74/94/486757494.db2.gz SGEFDFDSVUVJAK-UHFFFAOYSA-N 0 0 195.266 0.681 10 0 ACAERN CC(C)N(CCO)Cc1ncccn1 54462397 486757573 /nfs/dbraw/zinc/75/75/73/486757573.db2.gz FZOMJXFKJHJPCE-UHFFFAOYSA-N 0 0 195.266 0.679 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N[C@@H]1CC[C@@H]1C 671901596 486757723 /nfs/dbraw/zinc/75/77/23/486757723.db2.gz ZEVZHHSIKFFKOG-LKEWCRSYSA-N 0 0 198.266 0.426 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 671836855 486757733 /nfs/dbraw/zinc/75/77/33/486757733.db2.gz RQZFTRMCSQEIRF-XFWSIPNHSA-N 0 0 197.278 0.918 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N[C@H]1CC[C@H]1C 671901595 486757919 /nfs/dbraw/zinc/75/79/19/486757919.db2.gz ZEVZHHSIKFFKOG-BHNWBGBOSA-N 0 0 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C[C@@H]1CC[C@H]1NC(=O)CCCC(N)=O 672344289 486765711 /nfs/dbraw/zinc/76/57/11/486765711.db2.gz NTUXTRJIVBYAHH-HTQZYQBOSA-N 0 0 198.266 0.557 10 0 ACAERN Cc1noc(C(=O)N[C@@H]2CC[C@H]2C)n1 672344771 486765767 /nfs/dbraw/zinc/76/57/67/486765767.db2.gz OYBCQOUFENHAGF-IYSWYEEDSA-N 0 0 195.222 0.906 10 0 ACAERN CCNC(=O)CC(=O)N[C@@H]1CC[C@H]1C 672344925 486766027 /nfs/dbraw/zinc/76/60/27/486766027.db2.gz SXLLBTOVWKMNSV-HTQZYQBOSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1ccn(C)n1 672345155 486766033 /nfs/dbraw/zinc/76/60/33/486766033.db2.gz UXKVJAMNJURVTE-SFYZADRCSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)C1(C(N)=O)CC1 672344872 486766044 /nfs/dbraw/zinc/76/60/44/486766044.db2.gz FTAXCRQODSHAGZ-RQJHMYQMSA-N 0 0 196.250 0.167 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)[C@H](C)CC(N)=O 672345473 486766050 /nfs/dbraw/zinc/76/60/50/486766050.db2.gz UOCDMDQASZXBCR-XLPZGREQSA-N 0 0 198.266 0.413 10 0 ACAERN CCNC(=O)CC(=O)N[C@H]1CC[C@H]1C 672344927 486766103 /nfs/dbraw/zinc/76/61/03/486766103.db2.gz SXLLBTOVWKMNSV-SFYZADRCSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@H](CC(N)=O)C(=O)N[C@H]1CC[C@H]1C 672345471 486766133 /nfs/dbraw/zinc/76/61/33/486766133.db2.gz UOCDMDQASZXBCR-PRJMDXOYSA-N 0 0 198.266 0.413 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)[C@H]1CCC(=O)N1 672345089 486766199 /nfs/dbraw/zinc/76/61/99/486766199.db2.gz JOXKPLUXHORJQH-XLPZGREQSA-N 0 0 196.250 0.180 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)C1(C(N)=O)CC1 672344869 486766240 /nfs/dbraw/zinc/76/62/40/486766240.db2.gz FTAXCRQODSHAGZ-BQBZGAKWSA-N 0 0 196.250 0.167 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)Cn1cncn1 672345505 486766262 /nfs/dbraw/zinc/76/62/62/486766262.db2.gz XZPBBMMZEXKFAB-JGVFFNPUSA-N 0 0 194.238 0.193 10 0 ACAERN CCNC(=O)CC(=O)N[C@@H]1CC[C@@H]1C 672344926 486766325 /nfs/dbraw/zinc/76/63/25/486766325.db2.gz SXLLBTOVWKMNSV-JGVFFNPUSA-N 0 0 198.266 0.427 10 0 ACAERN CCC(=O)NCCOC(C)C 62108547 486766328 /nfs/dbraw/zinc/76/63/28/486766328.db2.gz GNMMEJVHHNXGFH-UHFFFAOYSA-N 0 0 159.229 0.938 10 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COC[C@H](O)Cn1nc(C)cc1C 68891406 486770640 /nfs/dbraw/zinc/77/06/40/486770640.db2.gz LOKSQMMYKRNOOU-SECBINFHSA-N 0 0 184.239 0.507 10 0 ACAERN CCc1nccn1C[C@@H](O)COC 68891498 486770653 /nfs/dbraw/zinc/77/06/53/486770653.db2.gz RRRHSISONSMNPI-MRVPVSSYSA-N 0 0 184.239 0.453 10 0 ACAERN COC[C@H](O)Cn1nc(C)c(C)c1C 68891480 486770670 /nfs/dbraw/zinc/77/06/70/486770670.db2.gz MYQHEFDWXLNJKX-SNVBAGLBSA-N 0 0 198.266 0.816 10 0 ACAERN Cc1cc(=O)n(CC(=O)C2CC2)cn1 68899410 486770715 /nfs/dbraw/zinc/77/07/15/486770715.db2.gz IUOYGXSIGBEJHG-UHFFFAOYSA-N 0 0 192.218 0.531 10 0 ACAERN COC[C@@H](O)Cn1cc(Cl)cn1 68891458 486770754 /nfs/dbraw/zinc/77/07/54/486770754.db2.gz NKBLGWLBCKQQDQ-ZETCQYMHSA-N 0 0 190.630 0.544 10 0 ACAERN CN(C)C(=O)C1(C(=O)N2CCC2)CC1 672702287 486770811 /nfs/dbraw/zinc/77/08/11/486770811.db2.gz KVKRWALWPLEAOT-UHFFFAOYSA-N 0 0 196.250 0.087 10 0 ACAERN CCc1nccn1C[C@H](O)COC 68891497 486770898 /nfs/dbraw/zinc/77/08/98/486770898.db2.gz RRRHSISONSMNPI-QMMMGPOBSA-N 0 0 184.239 0.453 10 0 ACAERN COC[C@H](O)Cn1cc(Cl)cn1 68891457 486770943 /nfs/dbraw/zinc/77/09/43/486770943.db2.gz NKBLGWLBCKQQDQ-SSDOTTSWSA-N 0 0 190.630 0.544 10 0 ACAERN CC1CN(C(=O)Nc2cccnn2)C1 672702471 486771073 /nfs/dbraw/zinc/77/10/73/486771073.db2.gz WISRKCCNSIZDKG-UHFFFAOYSA-N 0 0 192.222 0.960 10 0 ACAERN COC[C@@H](O)Cn1ccnc1C 68891403 486771121 /nfs/dbraw/zinc/77/11/21/486771121.db2.gz UIVVKXVCHMLPRK-QMMMGPOBSA-N 0 0 170.212 0.199 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)N1CCN(C)CC1 673078480 486771975 /nfs/dbraw/zinc/77/19/75/486771975.db2.gz UJQZWKRJJIUIRL-RKDXNWHRSA-N 0 0 197.282 0.352 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)[C@@H]1CCC(=O)N1 673328559 486772646 /nfs/dbraw/zinc/77/26/46/486772646.db2.gz JOXKPLUXHORJQH-RNJXMRFFSA-N 0 0 196.250 0.180 10 0 ACAERN CC1CN(C(=O)CCc2ncc[nH]2)C1 673137430 486772698 /nfs/dbraw/zinc/77/26/98/486772698.db2.gz BPAAFESLSLQYKW-UHFFFAOYSA-N 0 0 193.250 0.821 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)[C@@H]1CCC(=O)N1 673328558 486772769 /nfs/dbraw/zinc/77/27/69/486772769.db2.gz JOXKPLUXHORJQH-FXQIFTODSA-N 0 0 196.250 0.180 10 0 ACAERN CCc1cc(-n2nnnc2C)ncn1 673444061 486773377 /nfs/dbraw/zinc/77/33/77/486773377.db2.gz AIAGTVXOXOZUJO-UHFFFAOYSA-N 0 0 190.210 0.323 10 0 ACAERN O=C(N[C@H]1CCCOC1)c1cnco1 673403257 486773541 /nfs/dbraw/zinc/77/35/41/486773541.db2.gz SNJSSOMTKZHTKV-ZETCQYMHSA-N 0 0 196.206 0.583 10 0 ACAERN Cc1cc(-n2nnnc2C)nc(C)n1 673444007 486773667 /nfs/dbraw/zinc/77/36/67/486773667.db2.gz AGSPSYJMLBXZJM-UHFFFAOYSA-N 0 0 190.210 0.378 10 0 ACAERN Cc1cnn(C[C@H](O)COC(C)C)c1 69661418 486773877 /nfs/dbraw/zinc/77/38/77/486773877.db2.gz ATLBLSOUDMTZPJ-JTQLQIEISA-N 0 0 198.266 0.977 10 0 ACAERN Cc1cnn(C[C@@H](O)COC(C)C)c1 69661423 486774075 /nfs/dbraw/zinc/77/40/75/486774075.db2.gz ATLBLSOUDMTZPJ-SNVBAGLBSA-N 0 0 198.266 0.977 10 0 ACAERN Cn1cc(C(=O)Nc2cnoc2)nn1 673580968 486774210 /nfs/dbraw/zinc/77/42/10/486774210.db2.gz HDXZSYBAPTYTNL-UHFFFAOYSA-N 0 0 193.166 0.055 10 0 ACAERN CC1(CC(=O)NCC(N)=O)CCCC1 673474606 486774529 /nfs/dbraw/zinc/77/45/29/486774529.db2.gz WVCOHQKTMFITCG-UHFFFAOYSA-N 0 0 198.266 0.558 10 0 ACAERN C[C@H](NC(=O)CC(N)=O)C1CCCC1 673671493 486774909 /nfs/dbraw/zinc/77/49/09/486774909.db2.gz DQHGSCBPAUHMPN-ZETCQYMHSA-N 0 0 198.266 0.557 10 0 ACAERN CC1(CNC(=O)CC(N)=O)CCCC1 673665861 486774998 /nfs/dbraw/zinc/77/49/98/486774998.db2.gz YEXUKNVNZFFNBC-UHFFFAOYSA-N 0 0 198.266 0.558 10 0 ACAERN CC(C)N(CC1CC1)C(=O)CC(N)=O 673638037 486775047 /nfs/dbraw/zinc/77/50/47/486775047.db2.gz SWBJFWVSCAEBOF-UHFFFAOYSA-N 0 0 198.266 0.509 10 0 ACAERN NC(=O)CC(=O)N1CCC2(CC1)CC2 673666532 486775108 /nfs/dbraw/zinc/77/51/08/486775108.db2.gz PHQXCBPOEYCDEO-UHFFFAOYSA-N 0 0 196.250 0.264 10 0 ACAERN O=C(Cn1ccnc1)NCCC1CC1 673681816 486775121 /nfs/dbraw/zinc/77/51/21/486775121.db2.gz MXRGBVBTMUSXIA-UHFFFAOYSA-N 0 0 193.250 0.799 10 0 ACAERN C[C@@H]1CCN(C(=O)Cn2ccnc2)C1 673654553 486775145 /nfs/dbraw/zinc/77/51/45/486775145.db2.gz XMFWUYDCDLGNGY-SECBINFHSA-N 0 0 193.250 0.752 10 0 ACAERN CC(C)N(C(=O)CC(N)=O)C1CCC1 673679365 486775193 /nfs/dbraw/zinc/77/51/93/486775193.db2.gz VNCOADCBOJIAPP-UHFFFAOYSA-N 0 0 198.266 0.651 10 0 ACAERN NC(=O)CC(=O)N1CCC[C@@H]1C1CC1 673658195 486775200 /nfs/dbraw/zinc/77/52/00/486775200.db2.gz QORAIAOALBSXGP-MRVPVSSYSA-N 0 0 196.250 0.263 10 0 ACAERN O=C(NC1CC1)[C@@H](O)C1CCOCC1 673630344 486775212 /nfs/dbraw/zinc/77/52/12/486775212.db2.gz YMWYELHZPSPEFH-VIFPVBQESA-N 0 0 199.250 0.053 10 0 ACAERN O=C([C@@H](O)C1CCOCC1)N1CCC1 673631995 486775230 /nfs/dbraw/zinc/77/52/30/486775230.db2.gz DLCYCCOUKKWXAN-VIFPVBQESA-N 0 0 199.250 0.006 10 0 ACAERN COCCN(C)C(=O)Cc1ccon1 673644212 486775322 /nfs/dbraw/zinc/77/53/22/486775322.db2.gz VOZNLENFPXVTGB-UHFFFAOYSA-N 0 0 198.222 0.322 10 0 ACAERN C[C@@H](NC(=O)c1cc[nH]c1)C(C)(C)O 673690881 486775330 /nfs/dbraw/zinc/77/53/30/486775330.db2.gz QHSCASOXCTXRRS-SSDOTTSWSA-N 0 0 196.250 0.904 10 0 ACAERN C[C@H]1CCN(C(=O)Cn2ccnc2)C1 673654554 486775453 /nfs/dbraw/zinc/77/54/53/486775453.db2.gz XMFWUYDCDLGNGY-VIFPVBQESA-N 0 0 193.250 0.752 10 0 ACAERN O=C(Cn1ccnc1)Nc1cnoc1 673653790 486775357 /nfs/dbraw/zinc/77/53/57/486775357.db2.gz ZHRZQDBMDUVBSV-UHFFFAOYSA-N 0 0 192.178 0.510 10 0 ACAERN NC(=O)CC(=O)NC(C1CC1)C1CC1 673634617 486775392 /nfs/dbraw/zinc/77/53/92/486775392.db2.gz KZLPIHQBVSESNW-UHFFFAOYSA-N 0 0 196.250 0.167 10 0 ACAERN NC(=O)CC(=O)N1CCC[C@H]1C1CC1 673658196 486775446 /nfs/dbraw/zinc/77/54/46/486775446.db2.gz QORAIAOALBSXGP-QMMMGPOBSA-N 0 0 196.250 0.263 10 0 ACAERN C[C@@H](NC(=O)c1cocn1)C(C)(C)O 673690007 486775477 /nfs/dbraw/zinc/77/54/77/486775477.db2.gz HOUZPUZBHHVGTG-ZCFIWIBFSA-N 0 0 198.222 0.564 10 0 ACAERN CN(C(=O)Cn1ccnc1)C1CCC1 673683098 486775510 /nfs/dbraw/zinc/77/55/10/486775510.db2.gz WEVDIQWVPOJIKL-UHFFFAOYSA-N 0 0 193.250 0.894 10 0 ACAERN O=C(NC1CC1)[C@H](O)C1CCOCC1 673630343 486775519 /nfs/dbraw/zinc/77/55/19/486775519.db2.gz YMWYELHZPSPEFH-SECBINFHSA-N 0 0 199.250 0.053 10 0 ACAERN O=C(Cc1ccon1)Nc1cnoc1 673653668 486775588 /nfs/dbraw/zinc/77/55/88/486775588.db2.gz QLZJCMLLMMPQFG-UHFFFAOYSA-N 0 0 193.162 0.844 10 0 ACAERN NC(=O)CC(=O)NCCC1CCCC1 673634919 486775592 /nfs/dbraw/zinc/77/55/92/486775592.db2.gz DUYUYWWTFWNTNR-UHFFFAOYSA-N 0 0 198.266 0.558 10 0 ACAERN Cc1ncccc1NC(=O)CC(N)=O 673685724 486775597 /nfs/dbraw/zinc/77/55/97/486775597.db2.gz GYEPIVAXNLTSLN-UHFFFAOYSA-N 0 0 193.206 0.204 10 0 ACAERN O=C([C@H](O)C1CCOCC1)N1CCC1 673631994 486775607 /nfs/dbraw/zinc/77/56/07/486775607.db2.gz DLCYCCOUKKWXAN-SECBINFHSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@@H](NC(=O)CC(N)=O)C1CCCC1 673671492 486775635 /nfs/dbraw/zinc/77/56/35/486775635.db2.gz DQHGSCBPAUHMPN-SSDOTTSWSA-N 0 0 198.266 0.557 10 0 ACAERN COCCCCN(C)Cc1nc[nH]n1 673715064 486776044 /nfs/dbraw/zinc/77/60/44/486776044.db2.gz IGYPZWBHFXPSBH-UHFFFAOYSA-N 0 0 198.270 0.663 10 0 ACAERN COCCN(C)Cc1cnccn1 673711734 486776947 /nfs/dbraw/zinc/77/69/47/486776947.db2.gz LIVNIYYCGZBRCD-UHFFFAOYSA-N 0 0 181.239 0.555 10 0 ACAERN CN(CCCCCO)Cc1nc[nH]n1 673714025 486777113 /nfs/dbraw/zinc/77/71/13/486777113.db2.gz ABJGWFWZYVKGMF-UHFFFAOYSA-N 0 0 198.270 0.399 10 0 ACAERN CCC[C@H]([NH2+][C@@H](C)COC)C(=O)[O-] 69902962 486777890 /nfs/dbraw/zinc/77/78/90/486777890.db2.gz CUVMQBAPXDZKFI-YUMQZZPRSA-N 0 0 189.255 0.864 10 0 ACAERN CCC[C@H]([NH2+][C@H](C)COC)C(=O)[O-] 69902966 486777991 /nfs/dbraw/zinc/77/79/91/486777991.db2.gz CUVMQBAPXDZKFI-SFYZADRCSA-N 0 0 189.255 0.864 10 0 ACAERN CNC(=O)c1cnc2c(cnn2C)c1 673830206 486778109 /nfs/dbraw/zinc/77/81/09/486778109.db2.gz BUZZQZHHUHNHRV-UHFFFAOYSA-N 0 0 190.206 0.328 10 0 ACAERN NC(=O)N1CCC[C@]2(CCCOC2)C1 673792162 486778444 /nfs/dbraw/zinc/77/84/44/486778444.db2.gz GAOVJCGGRVENEX-JTQLQIEISA-N 0 0 198.266 0.958 10 0 ACAERN NC(=O)N1CCC[C@@]2(CCCOC2)C1 673792163 486778450 /nfs/dbraw/zinc/77/84/50/486778450.db2.gz GAOVJCGGRVENEX-SNVBAGLBSA-N 0 0 198.266 0.958 10 0 ACAERN C[C@@H](C(=O)NC(C)(C)C(N)=O)C1CC1 673899465 486779002 /nfs/dbraw/zinc/77/90/02/486779002.db2.gz JAUIYKWLXKKDHU-ZCFIWIBFSA-N 0 0 198.266 0.413 10 0 ACAERN CCCc1nccn1C[C@@H](O)COC 69964329 486779322 /nfs/dbraw/zinc/77/93/22/486779322.db2.gz QVZFQGNFXVTXGB-SECBINFHSA-N 0 0 198.266 0.843 10 0 ACAERN CCCc1nccn1C[C@H](O)COC 69964327 486779337 /nfs/dbraw/zinc/77/93/37/486779337.db2.gz QVZFQGNFXVTXGB-VIFPVBQESA-N 0 0 198.266 0.843 10 0 ACAERN OCCN(CC1CC1)c1cccnn1 673885453 486779515 /nfs/dbraw/zinc/77/95/15/486779515.db2.gz OCHVRCRNFFWSOP-UHFFFAOYSA-N 0 0 193.250 0.685 10 0 ACAERN C[C@H](C(=O)NC(C)(C)C(N)=O)C1CC1 673899464 486779548 /nfs/dbraw/zinc/77/95/48/486779548.db2.gz JAUIYKWLXKKDHU-LURJTMIESA-N 0 0 198.266 0.413 10 0 ACAERN COCCOCCn1cccn1 70030290 486781912 /nfs/dbraw/zinc/78/19/12/486781912.db2.gz ATBXCPFCDYTKAY-UHFFFAOYSA-N 0 0 170.212 0.546 10 0 ACAERN CN(C[C@H]1CCOC1)c1cccnn1 674067874 486786981 /nfs/dbraw/zinc/78/69/81/486786981.db2.gz IVLNWQUQVXEOPI-SECBINFHSA-N 0 0 193.250 0.949 10 0 ACAERN COCC(=O)Nc1c[nH]c(=O)cc1C 673929298 486782101 /nfs/dbraw/zinc/78/21/01/486782101.db2.gz ZPJFDMGLPJYUKB-UHFFFAOYSA-N 0 0 196.206 0.681 10 0 ACAERN CCOC[C@H](C)NS(=O)(=O)CC 70228442 486782318 /nfs/dbraw/zinc/78/23/18/486782318.db2.gz UJTCRAYMSNBKCF-ZETCQYMHSA-N 0 0 195.284 0.351 10 0 ACAERN COC[C@H](C)NC(=O)Cn1ccnc1 70162512 486782340 /nfs/dbraw/zinc/78/23/40/486782340.db2.gz FVXVVRMYBFUDAO-QMMMGPOBSA-N 0 0 197.238 0.034 10 0 ACAERN COCCCNC(=O)Cn1ccnc1 70162491 486782802 /nfs/dbraw/zinc/78/28/02/486782802.db2.gz GELFVPYSQDFOKF-UHFFFAOYSA-N 0 0 197.238 0.036 10 0 ACAERN CCOC[C@H](C)NC(=O)CC 70228417 486782857 /nfs/dbraw/zinc/78/28/57/486782857.db2.gz VRJIGVHWBHZGIR-ZETCQYMHSA-N 0 0 159.229 0.938 10 0 ACAERN COC[C@@H](C)NC(=O)Cn1ccnc1 70162513 486782911 /nfs/dbraw/zinc/78/29/11/486782911.db2.gz FVXVVRMYBFUDAO-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN CCOCC(=O)N[C@@H](C)COCC 70228394 486782929 /nfs/dbraw/zinc/78/29/29/486782929.db2.gz JZFANCCEVUPHOY-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN CCOC[C@H](C)NC(=O)C1CC1 70228404 486782995 /nfs/dbraw/zinc/78/29/95/486782995.db2.gz LSCMIPCGIQPJRA-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN CCN(C(=O)CNC(N)=O)C1CCC1 673935766 486783039 /nfs/dbraw/zinc/78/30/39/486783039.db2.gz PGEMSNXQUXTQPM-UHFFFAOYSA-N 0 0 199.254 0.056 10 0 ACAERN CCOC[C@H](C)NC(C)=O 70228408 486783051 /nfs/dbraw/zinc/78/30/51/486783051.db2.gz LUKNRYQAIZZFRQ-LURJTMIESA-N 0 0 145.202 0.548 10 0 ACAERN CCOC[C@H](C)NC(=O)COC 70228398 486783084 /nfs/dbraw/zinc/78/30/84/486783084.db2.gz MXFFEOJFMYBSHF-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN O=C(NCc1cn[nH]n1)c1cc[nH]c1 673946972 486783393 /nfs/dbraw/zinc/78/33/93/486783393.db2.gz BHWATEAYJLQELO-UHFFFAOYSA-N 0 0 191.194 0.063 10 0 ACAERN OCCN1CCOC[C@H]1c1ccco1 674005528 486783639 /nfs/dbraw/zinc/78/36/39/486783639.db2.gz HCKKJDOPJOBILW-VIFPVBQESA-N 0 0 197.234 0.645 10 0 ACAERN OCCN1CCOC[C@@H]1c1ccco1 674005527 486784101 /nfs/dbraw/zinc/78/41/01/486784101.db2.gz HCKKJDOPJOBILW-SECBINFHSA-N 0 0 197.234 0.645 10 0 ACAERN CCCN(C)c1nccn2nnnc12 674050548 486785821 /nfs/dbraw/zinc/78/58/21/486785821.db2.gz DLOJPOYVCMUTDO-UHFFFAOYSA-N 0 0 192.226 0.366 10 0 ACAERN CN(C[C@@H]1CCOC1)c1cccnn1 674067875 486787080 /nfs/dbraw/zinc/78/70/80/486787080.db2.gz IVLNWQUQVXEOPI-VIFPVBQESA-N 0 0 193.250 0.949 10 0 ACAERN CCCC(=O)N1CC(C(=O)NCC)C1 674059870 486787097 /nfs/dbraw/zinc/78/70/97/486787097.db2.gz MCWDVPFVGNDVOM-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN C[C@@H](NC(=O)CCC1CCC1)C(N)=O 674075333 486787158 /nfs/dbraw/zinc/78/71/58/486787158.db2.gz CEXCKTFHHOWGPP-SSDOTTSWSA-N 0 0 198.266 0.557 10 0 ACAERN CN(CC1CC1)C(=O)Cn1ccnn1 674134208 486787853 /nfs/dbraw/zinc/78/78/53/486787853.db2.gz MVCXGAOCJFJXCB-UHFFFAOYSA-N 0 0 194.238 0.147 10 0 ACAERN CCC(C)(C)NC(=O)Cn1ccnn1 674134073 486788050 /nfs/dbraw/zinc/78/80/50/486788050.db2.gz LOMNYYKPDJAIGM-UHFFFAOYSA-N 0 0 196.254 0.583 10 0 ACAERN CC(=O)NC[C@H](CO)c1ccccc1 674180797 486788441 /nfs/dbraw/zinc/78/84/41/486788441.db2.gz HPWFZZJAZGYANW-LLVKDONJSA-N 0 0 193.246 0.899 10 0 ACAERN NC(=O)NC[C@@H](CO)c1ccccc1 674234047 486788467 /nfs/dbraw/zinc/78/84/67/486788467.db2.gz SPJGBCMGGNYBNL-VIFPVBQESA-N 0 0 194.234 0.431 10 0 ACAERN NC(=O)NC[C@H](CO)c1ccccc1 674234045 486788792 /nfs/dbraw/zinc/78/87/92/486788792.db2.gz SPJGBCMGGNYBNL-SECBINFHSA-N 0 0 194.234 0.431 10 0 ACAERN CC(=O)NC[C@@H](CO)c1ccccc1 674180798 486789098 /nfs/dbraw/zinc/78/90/98/486789098.db2.gz HPWFZZJAZGYANW-NSHDSACASA-N 0 0 193.246 0.899 10 0 ACAERN Cc1[nH]ccc1C(=O)NCC[C@@H](C)O 674243730 486789446 /nfs/dbraw/zinc/78/94/46/486789446.db2.gz YTFOSDHHVIHSTB-SSDOTTSWSA-N 0 0 196.250 0.824 10 0 ACAERN COCCC[N@H+](C)Cc1cnccn1 674251516 486790039 /nfs/dbraw/zinc/79/00/39/486790039.db2.gz OHVNLWZOWSKAFR-UHFFFAOYSA-N 0 0 195.266 0.945 10 0 ACAERN CCCN(C)c1cncc(C(N)=O)n1 674246915 486790093 /nfs/dbraw/zinc/79/00/93/486790093.db2.gz QSSOUYRUALDYSW-UHFFFAOYSA-N 0 0 194.238 0.422 10 0 ACAERN CC[C@@H](NCC(N)=O)c1nccs1 70634262 486790279 /nfs/dbraw/zinc/79/02/79/486790279.db2.gz GKTRVEFSUQBYFB-ZCFIWIBFSA-N 0 0 199.279 0.669 10 0 ACAERN O=C1CC[C@@H](CNc2cnccn2)N1 70628534 486790473 /nfs/dbraw/zinc/79/04/73/486790473.db2.gz QEKVVICGTWNKKP-ZETCQYMHSA-N 0 0 192.222 0.167 10 0 ACAERN CC[C@H](NCC(N)=O)c1nccs1 70634261 486790651 /nfs/dbraw/zinc/79/06/51/486790651.db2.gz GKTRVEFSUQBYFB-LURJTMIESA-N 0 0 199.279 0.669 10 0 ACAERN COC[C@@H](C)N(C)Cc1cnccn1 674252616 486790784 /nfs/dbraw/zinc/79/07/84/486790784.db2.gz ZNVRDMDYJPVPBO-SECBINFHSA-N 0 0 195.266 0.943 10 0 ACAERN COC[C@H](C)N(C)Cc1cnccn1 674252617 486790870 /nfs/dbraw/zinc/79/08/70/486790870.db2.gz ZNVRDMDYJPVPBO-VIFPVBQESA-N 0 0 195.266 0.943 10 0 ACAERN CC1(C(=O)NCc2cn[nH]n2)CCC1 674266201 486790917 /nfs/dbraw/zinc/79/09/17/486790917.db2.gz GZMAPIQSPWENEH-UHFFFAOYSA-N 0 0 194.238 0.611 10 0 ACAERN Cc1csc([C@@H](C)NCC(N)=O)n1 70634603 486791676 /nfs/dbraw/zinc/79/16/76/486791676.db2.gz MRZUKDOKRYYDRT-ZCFIWIBFSA-N 0 0 199.279 0.587 10 0 ACAERN Cc1csc([C@H](C)NCC(N)=O)n1 70634604 486791902 /nfs/dbraw/zinc/79/19/02/486791902.db2.gz MRZUKDOKRYYDRT-LURJTMIESA-N 0 0 199.279 0.587 10 0 ACAERN c1cnnc(NCCc2nnc[nH]2)c1 70646472 486791942 /nfs/dbraw/zinc/79/19/42/486791942.db2.gz GRKNPRFPPRVXJC-UHFFFAOYSA-N 0 0 190.210 0.249 10 0 ACAERN CN(C[C@@H](O)C1CC1)c1cccnn1 674330626 486793037 /nfs/dbraw/zinc/79/30/37/486793037.db2.gz WUVTXBJWJLMCFY-SECBINFHSA-N 0 0 193.250 0.684 10 0 ACAERN CN(C[C@H](O)C1CC1)c1cccnn1 674330627 486793218 /nfs/dbraw/zinc/79/32/18/486793218.db2.gz WUVTXBJWJLMCFY-VIFPVBQESA-N 0 0 193.250 0.684 10 0 ACAERN CC(C)NC(=O)NCCc1nnc[nH]1 70819880 486793552 /nfs/dbraw/zinc/79/35/52/486793552.db2.gz LRVSJFGLLHRMPJ-UHFFFAOYSA-N 0 0 197.242 0.055 10 0 ACAERN C[C@H](O)CCNC(=O)[C@H]1C[C@H]1C1CC1 674360710 486795175 /nfs/dbraw/zinc/79/51/75/486795175.db2.gz VWLJCQSCRYNRLT-HGNGGELXSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@H](O)CCNC(=O)[C@@H]1C[C@H]1C1CC1 674360711 486795228 /nfs/dbraw/zinc/79/52/28/486795228.db2.gz VWLJCQSCRYNRLT-UJNFCWOMSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@H](O)CCNC(=O)[C@@H]1C[C@@H]1C1CC1 674360708 486795609 /nfs/dbraw/zinc/79/56/09/486795609.db2.gz VWLJCQSCRYNRLT-FXBDTBDDSA-N 0 0 197.278 0.920 10 0 ACAERN CC1CC(NC(=O)Cn2ccnc2)C1 674571247 486806670 /nfs/dbraw/zinc/80/66/70/486806670.db2.gz ZQOPOZQUHCZUSQ-UHFFFAOYSA-N 0 0 193.250 0.798 10 0 ACAERN O[C@H]1C[C@@H](O)CN(c2ccccn2)C1 674411188 486797287 /nfs/dbraw/zinc/79/72/87/486797287.db2.gz AQNZKRGVJXHQHS-DTORHVGOSA-N 0 0 194.234 0.014 10 0 ACAERN C[C@H]1CCCN1C(=O)Cn1ccnc1 674420390 486797668 /nfs/dbraw/zinc/79/76/68/486797668.db2.gz BKNHXRWRTAMRDX-VIFPVBQESA-N 0 0 193.250 0.894 10 0 ACAERN Cc1nn(C)cc1-c1cnc(N)nn1 74274610 486797741 /nfs/dbraw/zinc/79/77/41/486797741.db2.gz AGLURKMINNYTNT-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN C[C@@H]1CCCN1C(=O)Cn1ccnc1 674420389 486797793 /nfs/dbraw/zinc/79/77/93/486797793.db2.gz BKNHXRWRTAMRDX-SECBINFHSA-N 0 0 193.250 0.894 10 0 ACAERN O[C@@H]1CCCN(Cc2cocn2)C1 74300684 486797910 /nfs/dbraw/zinc/79/79/10/486797910.db2.gz NIOPEYQJJVPQLD-SECBINFHSA-N 0 0 182.223 0.631 10 0 ACAERN CC(C)(N)c1nc(-c2ncc[nH]2)no1 74248501 486798043 /nfs/dbraw/zinc/79/80/43/486798043.db2.gz ONRWJSXZFXVKFX-UHFFFAOYSA-N 0 0 193.210 0.654 10 0 ACAERN Cc1cc(-c2nc(CN)no2)nn1C 74248471 486798218 /nfs/dbraw/zinc/79/82/18/486798218.db2.gz NOBVCIMELLIUOZ-UHFFFAOYSA-N 0 0 193.210 0.237 10 0 ACAERN Cc1noc(C[C@H](O)C(C)C)n1 70998053 486798252 /nfs/dbraw/zinc/79/82/52/486798252.db2.gz OMBGTZNGGPLTQX-ZETCQYMHSA-N 0 0 170.212 0.937 10 0 ACAERN COCCNC(=O)C1CCC1 74921781 486800766 /nfs/dbraw/zinc/80/07/66/486800766.db2.gz HSOAOEKRUZIUSU-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN CCS(=O)(=O)N1COCC1(C)C 74883240 486800889 /nfs/dbraw/zinc/80/08/89/486800889.db2.gz QKNUBLRUCVOXJN-UHFFFAOYSA-N 0 0 193.268 0.404 10 0 ACAERN COCCCNC(=O)C1CCC1 74921794 486801068 /nfs/dbraw/zinc/80/10/68/486801068.db2.gz GYWIUPNRPQFXGF-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN CC(C)C(=O)N1CCn2nncc2C1 77972987 486801821 /nfs/dbraw/zinc/80/18/21/486801821.db2.gz JZRPDAYRVKWRPW-UHFFFAOYSA-N 0 0 194.238 0.276 10 0 ACAERN NC(=O)CSCc1cccc(N)c1 77019146 486802145 /nfs/dbraw/zinc/80/21/45/486802145.db2.gz BHKROIMHRWJPPP-UHFFFAOYSA-N 0 0 196.275 0.987 10 0 ACAERN CCCC(=O)NCCc1nnc[nH]1 80577701 486803462 /nfs/dbraw/zinc/80/34/62/486803462.db2.gz PKFHLZJUSHYONM-UHFFFAOYSA-N 0 0 182.227 0.264 10 0 ACAERN CNC(=O)[C@@H](CO)c1ccccc1 80602631 486803673 /nfs/dbraw/zinc/80/36/73/486803673.db2.gz HRTLVGHRYWBEIR-VIFPVBQESA-N 0 0 179.219 0.509 10 0 ACAERN CNC(=O)[C@H](CO)c1ccccc1 80602634 486803897 /nfs/dbraw/zinc/80/38/97/486803897.db2.gz HRTLVGHRYWBEIR-SECBINFHSA-N 0 0 179.219 0.509 10 0 ACAERN CCCS(=O)(=O)N[C@H]1C[C@@H]1C 81570869 486804230 /nfs/dbraw/zinc/80/42/30/486804230.db2.gz UUVREYLKCAUXAU-BQBZGAKWSA-N 0 0 177.269 0.724 10 0 ACAERN C[C@@H]1C[C@H]1CN(C)S(C)(=O)=O 81571298 486804384 /nfs/dbraw/zinc/80/43/84/486804384.db2.gz LUHKJCSONJZEKH-RQJHMYQMSA-N 0 0 177.269 0.534 10 0 ACAERN CCCS(=O)(=O)N[C@H]1C[C@H]1C 81570879 486804447 /nfs/dbraw/zinc/80/44/47/486804447.db2.gz UUVREYLKCAUXAU-RQJHMYQMSA-N 0 0 177.269 0.724 10 0 ACAERN CCCS(=O)(=O)N[C@@H]1C[C@@H]1C 81570863 486804547 /nfs/dbraw/zinc/80/45/47/486804547.db2.gz UUVREYLKCAUXAU-NKWVEPMBSA-N 0 0 177.269 0.724 10 0 ACAERN CCS(=O)(=O)N[C@H]1C[C@@H]1C 81570822 486804559 /nfs/dbraw/zinc/80/45/59/486804559.db2.gz WHFYVTYBKDYPMW-WDSKDSINSA-N 0 0 163.242 0.334 10 0 ACAERN C[C@@H]1C[C@@H]1CN(C)S(C)(=O)=O 81571294 486804854 /nfs/dbraw/zinc/80/48/54/486804854.db2.gz LUHKJCSONJZEKH-RNFRBKRXSA-N 0 0 177.269 0.534 10 0 ACAERN CCCS(=O)(=O)N[C@@H]1C[C@H]1C 81570874 486804884 /nfs/dbraw/zinc/80/48/84/486804884.db2.gz UUVREYLKCAUXAU-RNFRBKRXSA-N 0 0 177.269 0.724 10 0 ACAERN CCS(=O)(=O)N[C@@H]1C[C@H]1C 81570824 486804976 /nfs/dbraw/zinc/80/49/76/486804976.db2.gz WHFYVTYBKDYPMW-PHDIDXHHSA-N 0 0 163.242 0.334 10 0 ACAERN CCS(=O)(=O)N[C@H]1C[C@H]1C 81570827 486804985 /nfs/dbraw/zinc/80/49/85/486804985.db2.gz WHFYVTYBKDYPMW-RITPCOANSA-N 0 0 163.242 0.334 10 0 ACAERN CCS(=O)(=O)N[C@@H]1C[C@@H]1C 81570816 486805078 /nfs/dbraw/zinc/80/50/78/486805078.db2.gz WHFYVTYBKDYPMW-NTSWFWBYSA-N 0 0 163.242 0.334 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)S(C)(=O)=O 81571296 486805120 /nfs/dbraw/zinc/80/51/20/486805120.db2.gz LUHKJCSONJZEKH-NKWVEPMBSA-N 0 0 177.269 0.534 10 0 ACAERN CCC1(NC(=O)CNC(C)=O)CCC1 674507332 486805205 /nfs/dbraw/zinc/80/52/05/486805205.db2.gz GBPUYEQDALLNQY-UHFFFAOYSA-N 0 0 198.266 0.571 10 0 ACAERN CC(=O)NCC(=O)NCC1(C)CCC1 674517484 486805418 /nfs/dbraw/zinc/80/54/18/486805418.db2.gz GGXIPMMMQGOHHP-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN CCCC(=O)N[C@@H](CC)C(N)=O 82025846 486805596 /nfs/dbraw/zinc/80/55/96/486805596.db2.gz YDJIMTBSMVTCSB-LURJTMIESA-N 0 0 172.228 0.167 10 0 ACAERN C[C@H]1C[C@H]1CN(C)S(C)(=O)=O 81571302 486805713 /nfs/dbraw/zinc/80/57/13/486805713.db2.gz LUHKJCSONJZEKH-BQBZGAKWSA-N 0 0 177.269 0.534 10 0 ACAERN C[C@H](N(C)C(=O)CC(N)=O)C1(C)CC1 674597513 486806342 /nfs/dbraw/zinc/80/63/42/486806342.db2.gz MIDARZAIQUZNMO-ZETCQYMHSA-N 0 0 198.266 0.509 10 0 ACAERN C[C@@H](N(C)C(=O)CC(N)=O)C1(C)CC1 674597510 486806439 /nfs/dbraw/zinc/80/64/39/486806439.db2.gz MIDARZAIQUZNMO-SSDOTTSWSA-N 0 0 198.266 0.509 10 0 ACAERN CC1(CNC(=O)Cn2ccnc2)CC1 674581978 486806722 /nfs/dbraw/zinc/80/67/22/486806722.db2.gz ZHXKIQNHEVZGTL-UHFFFAOYSA-N 0 0 193.250 0.799 10 0 ACAERN CCC1(CNC(=O)CC(N)=O)CCC1 674599014 486806935 /nfs/dbraw/zinc/80/69/35/486806935.db2.gz WBLUOPFZJLBEKC-UHFFFAOYSA-N 0 0 198.266 0.558 10 0 ACAERN CC(C)C1(CNC(=O)CC(N)=O)CC1 674669090 486807395 /nfs/dbraw/zinc/80/73/95/486807395.db2.gz HEEOUBLXFDBTMP-UHFFFAOYSA-N 0 0 198.266 0.414 10 0 ACAERN CC1CC(C(=O)NCc2nc[nH]n2)C1 674684208 486808400 /nfs/dbraw/zinc/80/84/00/486808400.db2.gz DOINTENRWUJJAW-UHFFFAOYSA-N 0 0 194.238 0.467 10 0 ACAERN CC1CC(C(=O)NCc2cn[nH]n2)C1 674709190 486809266 /nfs/dbraw/zinc/80/92/66/486809266.db2.gz GTWPNZNJQFUVSR-UHFFFAOYSA-N 0 0 194.238 0.467 10 0 ACAERN CN(C)C(=O)NCc1ccnn1C 82275890 486809416 /nfs/dbraw/zinc/80/94/16/486809416.db2.gz QJAMCGMYXUUKQO-UHFFFAOYSA-N 0 0 182.227 0.191 10 0 ACAERN CCC(=O)Nc1nccn1C 82274809 486809708 /nfs/dbraw/zinc/80/97/08/486809708.db2.gz AIWYIGLEECODNL-UHFFFAOYSA-N 0 0 153.185 0.769 10 0 ACAERN CNC(=O)Cc1cscn1 82260209 486809901 /nfs/dbraw/zinc/80/99/01/486809901.db2.gz DYBKFDDIHCZKSA-UHFFFAOYSA-N 0 0 156.210 0.432 10 0 ACAERN COCC(=O)Nc1nccn1C 82276311 486810053 /nfs/dbraw/zinc/81/00/53/486810053.db2.gz DWAAOWSKQIFSDH-UHFFFAOYSA-N 0 0 169.184 0.005 10 0 ACAERN CC(C)C(=O)NC1(CC(N)=O)CCC1 674748497 486810126 /nfs/dbraw/zinc/81/01/26/486810126.db2.gz VHOWJGJEHRBZOZ-UHFFFAOYSA-N 0 0 198.266 0.557 10 0 ACAERN O=C(Nc1cnoc1)C1(O)CCCC1 674764856 486810516 /nfs/dbraw/zinc/81/05/16/486810516.db2.gz ODRPNGNBZGRADE-UHFFFAOYSA-N 0 0 196.206 0.918 10 0 ACAERN NC(=O)CC1(NC(=O)C2CC2)CCC1 674748525 486810614 /nfs/dbraw/zinc/81/06/14/486810614.db2.gz XANFOGODHBTADS-UHFFFAOYSA-N 0 0 196.250 0.311 10 0 ACAERN COc1ccc(Cn2cncn2)cn1 674753694 486810782 /nfs/dbraw/zinc/81/07/82/486810782.db2.gz IBGQRIZNMZOFBE-UHFFFAOYSA-N 0 0 190.206 0.730 10 0 ACAERN CCCC(=O)NC1(CC(N)=O)CCC1 674747793 486811164 /nfs/dbraw/zinc/81/11/64/486811164.db2.gz HBWQUPCZTWVNOE-UHFFFAOYSA-N 0 0 198.266 0.701 10 0 ACAERN CCn1nc(C)cc1C(=O)N(C)C 82367170 486812108 /nfs/dbraw/zinc/81/21/08/486812108.db2.gz IXKORUMKSGQLRG-UHFFFAOYSA-N 0 0 181.239 0.913 10 0 ACAERN CC(=O)NCCc1c(C)nn(C)c1C 82377742 486812329 /nfs/dbraw/zinc/81/23/29/486812329.db2.gz IKIXVRNKFRNBTC-UHFFFAOYSA-N 0 0 195.266 0.716 10 0 ACAERN CC(C)Cn1nc(CO)ccc1=O 82448179 486812842 /nfs/dbraw/zinc/81/28/42/486812842.db2.gz KAYGWEYHYVYOJZ-UHFFFAOYSA-N 0 0 182.223 0.392 10 0 ACAERN CCCCn1nc(CO)ccc1=O 82448394 486812974 /nfs/dbraw/zinc/81/29/74/486812974.db2.gz SBZJTRJVRZNNEX-UHFFFAOYSA-N 0 0 182.223 0.536 10 0 ACAERN C[C@H](O)CN(C)C(=O)Cc1ccon1 674809306 486813118 /nfs/dbraw/zinc/81/31/18/486813118.db2.gz ZOMLAMUXCLHLPU-ZETCQYMHSA-N 0 0 198.222 0.056 10 0 ACAERN CCN1CCN(CC(C)=O)C[C@@H]1C 82484171 486813787 /nfs/dbraw/zinc/81/37/87/486813787.db2.gz FWSVMUPXVGIDNW-VIFPVBQESA-N 0 0 184.283 0.601 10 0 ACAERN CCOCCN(CC)CC(C)=O 82537445 486814990 /nfs/dbraw/zinc/81/49/90/486814990.db2.gz FJKJLPUOHYGWIX-UHFFFAOYSA-N 0 0 173.256 0.934 10 0 ACAERN CC(C)[C@@H]1CCN(c2nnnn2C)C1 674880301 486820654 /nfs/dbraw/zinc/82/06/54/486820654.db2.gz FCPDUTQWWNVILI-MRVPVSSYSA-N 0 0 195.270 0.692 10 0 ACAERN CC(C)[C@H]1CCN(c2nnnn2C)C1 674880303 486820942 /nfs/dbraw/zinc/82/09/42/486820942.db2.gz FCPDUTQWWNVILI-QMMMGPOBSA-N 0 0 195.270 0.692 10 0 ACAERN Cc1ccc(NCC[C@@H](C)O)nn1 82997587 486830731 /nfs/dbraw/zinc/83/07/31/486830731.db2.gz PIWZVCLATPFCFP-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN CC[C@H]([NH2+][C@@H]1CCCOC1)C(=O)[O-] 82758848 486825181 /nfs/dbraw/zinc/82/51/81/486825181.db2.gz UCLDHWGXBZONMV-SFYZADRCSA-N 0 0 187.239 0.618 10 0 ACAERN CC[C@H]1CCC[C@@H]1NC(=O)CC(N)=O 674972104 486825456 /nfs/dbraw/zinc/82/54/56/486825456.db2.gz INMNIFKDZWMNSY-YUMQZZPRSA-N 0 0 198.266 0.557 10 0 ACAERN CC[C@@H]1CCC[C@@H]1NC(=O)CC(N)=O 674972017 486825560 /nfs/dbraw/zinc/82/55/60/486825560.db2.gz INMNIFKDZWMNSY-SFYZADRCSA-N 0 0 198.266 0.557 10 0 ACAERN CC[C@H]([NH2+][C@H]1CCCOC1)C(=O)[O-] 82758850 486825650 /nfs/dbraw/zinc/82/56/50/486825650.db2.gz UCLDHWGXBZONMV-YUMQZZPRSA-N 0 0 187.239 0.618 10 0 ACAERN CC[C@@H]1CCC[C@H]1NC(=O)CC(N)=O 674972015 486825668 /nfs/dbraw/zinc/82/56/68/486825668.db2.gz INMNIFKDZWMNSY-HTQZYQBOSA-N 0 0 198.266 0.557 10 0 ACAERN CC[C@H]1CCC[C@H]1NC(=O)CC(N)=O 674972016 486825731 /nfs/dbraw/zinc/82/57/31/486825731.db2.gz INMNIFKDZWMNSY-JGVFFNPUSA-N 0 0 198.266 0.557 10 0 ACAERN CC1CC(=O)N(CC[C@H](C)O)C(=O)C1 82997816 486830419 /nfs/dbraw/zinc/83/04/19/486830419.db2.gz ZTJZKAIYFURFEV-QMMMGPOBSA-N 0 0 199.250 0.542 10 0 ACAERN CC1CC(=O)N(CC[C@@H](C)O)C(=O)C1 82997814 486830442 /nfs/dbraw/zinc/83/04/42/486830442.db2.gz ZTJZKAIYFURFEV-MRVPVSSYSA-N 0 0 199.250 0.542 10 0 ACAERN Cc1cc(=O)[nH]cc1C(=O)NC1CC1 675221159 486830986 /nfs/dbraw/zinc/83/09/86/486830986.db2.gz KNJAWOQULAHUQR-UHFFFAOYSA-N 0 0 192.218 0.988 10 0 ACAERN CC(C)NC(=O)NCC(=O)C(C)C 83153269 486831998 /nfs/dbraw/zinc/83/19/98/486831998.db2.gz DQRWIUMWJQHNQH-UHFFFAOYSA-N 0 0 186.255 0.919 10 0 ACAERN CC1CC(C(=O)NC[C@H](O)C2CC2)C1 675280908 486832460 /nfs/dbraw/zinc/83/24/60/486832460.db2.gz NBUWRFVNDVIWNF-GDRRJGKNSA-N 0 0 197.278 0.920 10 0 ACAERN COCCCN1CCCS1(=O)=O 675276823 486832515 /nfs/dbraw/zinc/83/25/15/486832515.db2.gz HGJSZKPOAFVIQV-UHFFFAOYSA-N 0 0 193.268 0.058 10 0 ACAERN CC1CC(C(=O)NC[C@@H](O)C2CC2)C1 675280909 486832842 /nfs/dbraw/zinc/83/28/42/486832842.db2.gz NBUWRFVNDVIWNF-YXGXMSFMSA-N 0 0 197.278 0.920 10 0 ACAERN NC(=O)c1cnn(Cc2ccno2)c1 675313002 486834777 /nfs/dbraw/zinc/83/47/77/486834777.db2.gz BVTXPDJNRLBQIP-UHFFFAOYSA-N 0 0 192.178 0.018 10 0 ACAERN O=C(Cn1ccnc1)NC1CC=CC1 675394993 486835441 /nfs/dbraw/zinc/83/54/41/486835441.db2.gz QBJHASKNQSKMKB-UHFFFAOYSA-N 0 0 191.234 0.718 10 0 ACAERN CCCC1(CNC(=O)CC(N)=O)CC1 675367665 486836020 /nfs/dbraw/zinc/83/60/20/486836020.db2.gz QZORGKXONPEEEE-UHFFFAOYSA-N 0 0 198.266 0.558 10 0 ACAERN C[C@@H](O)CCNC(=O)NC1CC=CC1 675431187 486836488 /nfs/dbraw/zinc/83/64/88/486836488.db2.gz KDQAGWIIVVFLIA-MRVPVSSYSA-N 0 0 198.266 0.775 10 0 ACAERN Cc1nc(CNC(=O)C2(C)CC2)no1 675467445 486838728 /nfs/dbraw/zinc/83/87/28/486838728.db2.gz WSGMXNNPZWOEOS-UHFFFAOYSA-N 0 0 195.222 0.794 10 0 ACAERN O=C(NCc1cn[nH]n1)C1=CCCC1 675476388 486838896 /nfs/dbraw/zinc/83/88/96/486838896.db2.gz FWYQFOZGWDSTHK-UHFFFAOYSA-N 0 0 192.222 0.531 10 0 ACAERN CN(C)c1noc(-c2cnccn2)n1 675621319 486843309 /nfs/dbraw/zinc/84/33/09/486843309.db2.gz IHMIJRJWNCYBFD-UHFFFAOYSA-N 0 0 191.194 0.593 10 0 ACAERN CN(C)c1noc([C@H]2COCCO2)n1 675621350 486843394 /nfs/dbraw/zinc/84/33/94/486843394.db2.gz JMIFRQFALYGUHU-ZCFIWIBFSA-N 0 0 199.210 0.224 10 0 ACAERN CN(C)c1noc([C@@H]2COCCO2)n1 675621346 486843800 /nfs/dbraw/zinc/84/38/00/486843800.db2.gz JMIFRQFALYGUHU-LURJTMIESA-N 0 0 199.210 0.224 10 0 ACAERN CC1CC(C(=O)NCC2(CO)CC2)C1 675611590 486843992 /nfs/dbraw/zinc/84/39/92/486843992.db2.gz FEVJZCHIQVCOIA-UHFFFAOYSA-N 0 0 197.278 0.921 10 0 ACAERN C[C@@H](O)CCNC(=O)c1ccn(C)c1 675639078 486845543 /nfs/dbraw/zinc/84/55/43/486845543.db2.gz NESUFDXZGUMXEJ-MRVPVSSYSA-N 0 0 196.250 0.526 10 0 ACAERN Cc1nnc(CN(C)CC2CC2)[nH]1 675646554 486848887 /nfs/dbraw/zinc/84/88/87/486848887.db2.gz DWUATWHGLMPLDG-UHFFFAOYSA-N 0 0 180.255 0.955 10 0 ACAERN Cn1ncnc1CN[C@H]1CCCOC1 83971065 486849744 /nfs/dbraw/zinc/84/97/44/486849744.db2.gz DAFSNTLSXOKEEM-QMMMGPOBSA-N 0 0 196.254 0.084 10 0 ACAERN Cn1ncnc1CN[C@@H]1CCCOC1 83971063 486849877 /nfs/dbraw/zinc/84/98/77/486849877.db2.gz DAFSNTLSXOKEEM-MRVPVSSYSA-N 0 0 196.254 0.084 10 0 ACAERN CCOC[C@H](C)NCc1ncnn1C 83970903 486850171 /nfs/dbraw/zinc/85/01/71/486850171.db2.gz CBIDDTYRZDWGGX-QMMMGPOBSA-N 0 0 198.270 0.330 10 0 ACAERN O=C(CCOCC1CC1)N1CC(O)C1 675830994 486850373 /nfs/dbraw/zinc/85/03/73/486850373.db2.gz ALVSJCPHVWLVDT-UHFFFAOYSA-N 0 0 199.250 0.006 10 0 ACAERN Cc1cc(C(=O)N2CC(O)C2)c(C)[nH]1 675832128 486850578 /nfs/dbraw/zinc/85/05/78/486850578.db2.gz YGRRBLHOBCZARI-UHFFFAOYSA-N 0 0 194.234 0.448 10 0 ACAERN CC(C)n1ncnc1CN[C@H](C)CO 83977609 486850963 /nfs/dbraw/zinc/85/09/63/486850963.db2.gz QNGWCWTXZWWUAX-MRVPVSSYSA-N 0 0 198.270 0.329 10 0 ACAERN C[C@@H](O)CCNC(=O)Cc1ccco1 675801073 486851045 /nfs/dbraw/zinc/85/10/45/486851045.db2.gz SIOUVGQZGXHTSJ-MRVPVSSYSA-N 0 0 197.234 0.709 10 0 ACAERN COCCNCc1ncnn1C(C)C 83977251 486851238 /nfs/dbraw/zinc/85/12/38/486851238.db2.gz IGLQARRDFMTNJX-UHFFFAOYSA-N 0 0 198.270 0.595 10 0 ACAERN CC(C)n1ncnc1CN[C@@H](C)CO 83977608 486851337 /nfs/dbraw/zinc/85/13/37/486851337.db2.gz QNGWCWTXZWWUAX-QMMMGPOBSA-N 0 0 198.270 0.329 10 0 ACAERN CC(C)n1ncnc1CNC[C@@H](C)O 83977593 486851442 /nfs/dbraw/zinc/85/14/42/486851442.db2.gz POWAHZHOTAQLTR-MRVPVSSYSA-N 0 0 198.270 0.329 10 0 ACAERN CC(C)n1ncnc1CNC[C@H](C)O 83977595 486851482 /nfs/dbraw/zinc/85/14/82/486851482.db2.gz POWAHZHOTAQLTR-QMMMGPOBSA-N 0 0 198.270 0.329 10 0 ACAERN COCCc1cc(NC(N)=O)n(C)n1 676036677 486853412 /nfs/dbraw/zinc/85/34/12/486853412.db2.gz VINXWFYZUPLWME-UHFFFAOYSA-N 0 0 198.226 0.100 10 0 ACAERN Cc1nc(N(C)C)nc(N2CCC2)n1 676077262 486855955 /nfs/dbraw/zinc/85/59/55/486855955.db2.gz RMXZWHUYUGKKGL-UHFFFAOYSA-N 0 0 193.254 0.456 10 0 ACAERN COCCc1cc(NC(C)=O)n(C)n1 676065128 486856113 /nfs/dbraw/zinc/85/61/13/486856113.db2.gz SFBBSJLWNDGQHV-UHFFFAOYSA-N 0 0 197.238 0.567 10 0 ACAERN C[C@@H](C(=O)NCCO)c1cccnc1 676110474 486857044 /nfs/dbraw/zinc/85/70/44/486857044.db2.gz WQDZHSNUEXACDJ-MRVPVSSYSA-N 0 0 194.234 0.294 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@@H]1C[C@H]1C1CC1 676190866 486857138 /nfs/dbraw/zinc/85/71/38/486857138.db2.gz VWLJCQSCRYNRLT-FKTZTGRPSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@H](CC(=O)NCCO)n1cccc1 676109435 486857147 /nfs/dbraw/zinc/85/71/47/486857147.db2.gz DAYGNCNTCUFVGJ-SECBINFHSA-N 0 0 196.250 0.548 10 0 ACAERN Cc1ccc(CCC(=O)NCCO)o1 676109369 486857152 /nfs/dbraw/zinc/85/71/52/486857152.db2.gz BVVMGUXMWJQSMM-UHFFFAOYSA-N 0 0 197.234 0.629 10 0 ACAERN CCc1cc(C)c(C(=O)NCCO)o1 676109986 486857156 /nfs/dbraw/zinc/85/71/56/486857156.db2.gz MKJDZZMPXXNBHJ-UHFFFAOYSA-N 0 0 197.234 0.873 10 0 ACAERN COC[C@@H](C)NC(=O)c1ccnnc1 676207549 486857182 /nfs/dbraw/zinc/85/71/82/486857182.db2.gz CTEFAXPQOAWBLC-SSDOTTSWSA-N 0 0 195.222 0.241 10 0 ACAERN C[C@@H](CC(=O)NCCO)n1cccc1 676109438 486857199 /nfs/dbraw/zinc/85/71/99/486857199.db2.gz DAYGNCNTCUFVGJ-VIFPVBQESA-N 0 0 196.250 0.548 10 0 ACAERN CCc1oc(C(=O)NCCO)cc1C 676109963 486857280 /nfs/dbraw/zinc/85/72/80/486857280.db2.gz KUXALMFXGMLLHO-UHFFFAOYSA-N 0 0 197.234 0.873 10 0 ACAERN C[C@H](C(=O)NCCO)c1cccnc1 676110476 486857283 /nfs/dbraw/zinc/85/72/83/486857283.db2.gz WQDZHSNUEXACDJ-QMMMGPOBSA-N 0 0 194.234 0.294 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@H]1C[C@H]1C1CC1 676190867 486857292 /nfs/dbraw/zinc/85/72/92/486857292.db2.gz VWLJCQSCRYNRLT-JEZHCXPESA-N 0 0 197.278 0.920 10 0 ACAERN Cc1ncc(C(=O)NCC[C@@H](C)O)[nH]1 676194770 486857325 /nfs/dbraw/zinc/85/73/25/486857325.db2.gz PSXHENRZKCLAIV-ZCFIWIBFSA-N 0 0 197.238 0.219 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@@H]1C[C@@H]1C1CC1 676190868 486857370 /nfs/dbraw/zinc/85/73/70/486857370.db2.gz VWLJCQSCRYNRLT-SZEHBUNVSA-N 0 0 197.278 0.920 10 0 ACAERN Cn1cc2c(n1)CCCNC2=O 84307099 486857587 /nfs/dbraw/zinc/85/75/87/486857587.db2.gz GLYZIKIDDHEPPS-UHFFFAOYSA-N 0 0 165.196 0.096 10 0 ACAERN Cc1cc(-c2nc(N(C)C)no2)n[nH]1 676235207 486857795 /nfs/dbraw/zinc/85/77/95/486857795.db2.gz BCMKPJIVUKZABX-UHFFFAOYSA-N 0 0 193.210 0.834 10 0 ACAERN C[C@H]1C[C@@H](C)C[N@@H+]([C@H]2CCNC2=O)C1 676241193 486857855 /nfs/dbraw/zinc/85/78/55/486857855.db2.gz OBLSCKGMVNMLDR-AEJSXWLSSA-N 0 0 196.294 0.853 10 0 ACAERN CN(C)c1noc(-c2ccnn2C)n1 676235336 486857947 /nfs/dbraw/zinc/85/79/47/486857947.db2.gz DUTCBGGBJZHNJS-UHFFFAOYSA-N 0 0 193.210 0.536 10 0 ACAERN COC[C@@H](C)Cc1nc(N(C)C)no1 676235246 486858101 /nfs/dbraw/zinc/85/81/01/486858101.db2.gz BJPWIMDJOZPFRD-ZETCQYMHSA-N 0 0 199.254 0.961 10 0 ACAERN COCCCNC(=O)c1ccnnc1 676209751 486858371 /nfs/dbraw/zinc/85/83/71/486858371.db2.gz VZTRATGAQPEQPN-UHFFFAOYSA-N 0 0 195.222 0.243 10 0 ACAERN CC(=O)N(C)Cc1nc(N(C)C)no1 676235645 486858445 /nfs/dbraw/zinc/85/84/45/486858445.db2.gz GDTYTSGTNOMVDI-UHFFFAOYSA-N 0 0 198.226 0.114 10 0 ACAERN CCOCCNC(=O)c1ccnnc1 676210929 486858492 /nfs/dbraw/zinc/85/84/92/486858492.db2.gz LDZHYSSMYVYART-UHFFFAOYSA-N 0 0 195.222 0.243 10 0 ACAERN CN(CC1CC1)C(=O)c1ccnnc1 676211002 486858540 /nfs/dbraw/zinc/85/85/40/486858540.db2.gz RHPUKNZJYMJIEL-UHFFFAOYSA-N 0 0 191.234 0.959 10 0 ACAERN COC[C@H](C)Cc1nc(N(C)C)no1 676235243 486858642 /nfs/dbraw/zinc/85/86/42/486858642.db2.gz BJPWIMDJOZPFRD-SSDOTTSWSA-N 0 0 199.254 0.961 10 0 ACAERN Cc1cc(CN2CC(C)(O)C2)on1 84357346 486858905 /nfs/dbraw/zinc/85/89/05/486858905.db2.gz NNNNWJYQCIOZPD-UHFFFAOYSA-N 0 0 182.223 0.550 10 0 ACAERN CC(C)CC[N@H+](C)[C@H]1CCNC1=O 676249674 486859171 /nfs/dbraw/zinc/85/91/71/486859171.db2.gz FVUYPXWIOWRJLP-VIFPVBQESA-N 0 0 184.283 0.853 10 0 ACAERN CC[C@@H](C)C[N@H+](C)[C@H]1CCNC1=O 676252079 486859222 /nfs/dbraw/zinc/85/92/22/486859222.db2.gz IGTONEXFDNMYPW-BDAKNGLRSA-N 0 0 184.283 0.853 10 0 ACAERN Cc1[nH]nc(C(=O)NCCCO)c1C 676333436 486859330 /nfs/dbraw/zinc/85/93/30/486859330.db2.gz AWVIYUKFQRMQOJ-UHFFFAOYSA-N 0 0 197.238 0.139 10 0 ACAERN CC[C@H](C)C[N@H+](C)[C@@H]1CCNC1=O 676252080 486859624 /nfs/dbraw/zinc/85/96/24/486859624.db2.gz IGTONEXFDNMYPW-DTWKUNHWSA-N 0 0 184.283 0.853 10 0 ACAERN CC(C)CC[N@H+](C)[C@@H]1CCNC1=O 676249672 486859661 /nfs/dbraw/zinc/85/96/61/486859661.db2.gz FVUYPXWIOWRJLP-SECBINFHSA-N 0 0 184.283 0.853 10 0 ACAERN CC[C@H](C)C[N@H+](C)[C@H]1CCNC1=O 676252081 486859779 /nfs/dbraw/zinc/85/97/79/486859779.db2.gz IGTONEXFDNMYPW-IUCAKERBSA-N 0 0 184.283 0.853 10 0 ACAERN CC[C@@H](C)C[N@H+](C)[C@@H]1CCNC1=O 676252082 486859933 /nfs/dbraw/zinc/85/99/33/486859933.db2.gz IGTONEXFDNMYPW-RKDXNWHRSA-N 0 0 184.283 0.853 10 0 ACAERN CNC(=O)NCCCc1ccccn1 676423057 486861377 /nfs/dbraw/zinc/86/13/77/486861377.db2.gz IIEGLKAAYRJPHF-UHFFFAOYSA-N 0 0 193.250 0.943 10 0 ACAERN CNC(=O)[C@@H](NC(=O)C1CC1)C(C)C 676437113 486861920 /nfs/dbraw/zinc/86/19/20/486861920.db2.gz VAHCMHPLNNFRQP-QMMMGPOBSA-N 0 0 198.266 0.283 10 0 ACAERN CC(C)NC(=O)NCC1CC(O)C1 84448173 486861983 /nfs/dbraw/zinc/86/19/83/486861983.db2.gz CHKNTACYAUVYSJ-UHFFFAOYSA-N 0 0 186.255 0.465 10 0 ACAERN CCNC(=O)NCC1CC(O)C1 84448150 486862032 /nfs/dbraw/zinc/86/20/32/486862032.db2.gz WATFPBDTCCIUHP-UHFFFAOYSA-N 0 0 172.228 0.076 10 0 ACAERN CCC(=O)N[C@H]1CCc2[nH]cnc2C1 676474022 486862679 /nfs/dbraw/zinc/86/26/79/486862679.db2.gz VULOZFSVESECKY-ZETCQYMHSA-N 0 0 193.250 0.793 10 0 ACAERN CCC(=O)N[C@@H]1CCc2[nH]cnc2C1 676474021 486863088 /nfs/dbraw/zinc/86/30/88/486863088.db2.gz VULOZFSVESECKY-SSDOTTSWSA-N 0 0 193.250 0.793 10 0 ACAERN NC(=O)NCCOc1ncccc1F 676558091 486864696 /nfs/dbraw/zinc/86/46/96/486864696.db2.gz FZYJAMPNVARFPO-UHFFFAOYSA-N 0 0 199.185 0.268 10 0 ACAERN CCc1cc(C(=O)NC)n(C)n1 85166352 486865094 /nfs/dbraw/zinc/86/50/94/486865094.db2.gz DUYJIGXQTMUOIM-UHFFFAOYSA-N 0 0 167.212 0.342 10 0 ACAERN CCc1c(C(N)=O)[nH]c(C)c1C(N)=O 676634734 486866153 /nfs/dbraw/zinc/86/61/53/486866153.db2.gz FTOPLWRMVSFTEY-UHFFFAOYSA-N 0 0 195.222 0.083 10 0 ACAERN CC[NH+]1CCC(c2n[nH]c(=O)[n-]2)CC1 676655805 486866575 /nfs/dbraw/zinc/86/65/75/486866575.db2.gz XIYHLQQELLHPKT-UHFFFAOYSA-N 0 0 196.254 0.710 10 0 ACAERN NC(=O)CC(=O)Nc1cccc(O)c1 676634545 486866923 /nfs/dbraw/zinc/86/69/23/486866923.db2.gz HIXHNGOPNBIIRA-UHFFFAOYSA-N 0 0 194.190 0.206 10 0 ACAERN CC(=O)CN1C[C@@H]2CC[C@H](C1)O2 85540727 486869587 /nfs/dbraw/zinc/86/95/87/486869587.db2.gz BSYIZGNJAKSKKV-DTORHVGOSA-N 0 0 169.224 0.439 10 0 ACAERN CS(=O)(=O)CCC1(O)CCC1 85754586 486870163 /nfs/dbraw/zinc/87/01/63/486870163.db2.gz AJMRPHNLHUMNEC-UHFFFAOYSA-N 0 0 178.253 0.336 10 0 ACAERN CCN(CC)C(=O)NCc1cn[nH]c1 85959298 486870559 /nfs/dbraw/zinc/87/05/59/486870559.db2.gz AYARNYCSWMGFES-UHFFFAOYSA-N 0 0 196.254 0.961 10 0 ACAERN CC(C)(O)CN1CCc2c[nH]nc2C1 676796123 486870664 /nfs/dbraw/zinc/87/06/64/486870664.db2.gz YNGAGVVZKCOJNO-UHFFFAOYSA-N 0 0 195.266 0.539 10 0 ACAERN 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/nfs/dbraw/zinc/89/23/19/486892319.db2.gz LQXZPHLBSHPMHU-UHFFFAOYSA-N 0 0 171.240 0.938 10 0 ACAERN Cc1ccc(C(=O)NC2COC2)cn1 87196097 486892335 /nfs/dbraw/zinc/89/23/35/486892335.db2.gz SREAAFVRRHMBBK-UHFFFAOYSA-N 0 0 192.218 0.519 10 0 ACAERN O=C(C[C@H]1CCCO1)NC1COC1 87196100 486892344 /nfs/dbraw/zinc/89/23/44/486892344.db2.gz XFPFUHZSTKBOEC-MRVPVSSYSA-N 0 0 185.223 0.071 10 0 ACAERN Cc1ccoc1C(=O)NC1COC1 87195984 486892349 /nfs/dbraw/zinc/89/23/49/486892349.db2.gz FYBWXRSRUFTUPI-UHFFFAOYSA-N 0 0 181.191 0.717 10 0 ACAERN Cc1cnc(CN(C)CCO)nc1 677675837 486892358 /nfs/dbraw/zinc/89/23/58/486892358.db2.gz HIMLIJISPBSOLO-UHFFFAOYSA-N 0 0 181.239 0.209 10 0 ACAERN CC(C)(C)C(=O)NC1COC1 87196025 486892369 /nfs/dbraw/zinc/89/23/69/486892369.db2.gz OBWUQSSEECNSFQ-UHFFFAOYSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@H](C)C(=O)NC1COC1 87195982 486892375 /nfs/dbraw/zinc/89/23/75/486892375.db2.gz SXGIDGUSNSQWHO-LURJTMIESA-N 0 0 157.213 0.548 10 0 ACAERN O=C(NC1COC1)c1ccccn1 87196049 486892414 /nfs/dbraw/zinc/89/24/14/486892414.db2.gz XHCUSXIFUCGZJC-UHFFFAOYSA-N 0 0 178.191 0.210 10 0 ACAERN O=C(NC1COC1)C1CCC1 87196006 486892430 /nfs/dbraw/zinc/89/24/30/486892430.db2.gz CLZOSWZJQOZJMJ-UHFFFAOYSA-N 0 0 155.197 0.302 10 0 ACAERN O=C(NC1COC1)c1ccsc1 87196098 486892444 /nfs/dbraw/zinc/89/24/44/486892444.db2.gz OECJMVCHTUTZSB-UHFFFAOYSA-N 0 0 183.232 0.877 10 0 ACAERN O=C(NC1COC1)[C@@H]1CCSC1 87195992 486892452 /nfs/dbraw/zinc/89/24/52/486892452.db2.gz AKRNLQQAUYKZDE-ZCFIWIBFSA-N 0 0 187.264 0.255 10 0 ACAERN CCOCCCN1C(=O)C[C@H](C)C1=O 677656148 486892468 /nfs/dbraw/zinc/89/24/68/486892468.db2.gz CBAOSKIWJLIIMR-QMMMGPOBSA-N 0 0 199.250 0.808 10 0 ACAERN Cc1cccnc1C(=O)NC1COC1 87196099 486892471 /nfs/dbraw/zinc/89/24/71/486892471.db2.gz OJYLMQAYHVULCF-UHFFFAOYSA-N 0 0 192.218 0.519 10 0 ACAERN O=C(Cc1cccs1)NC1COC1 87196004 486892488 /nfs/dbraw/zinc/89/24/88/486892488.db2.gz BNFXHHARSNOYBF-UHFFFAOYSA-N 0 0 197.259 0.806 10 0 ACAERN Cc1cnc(CN(C)C[C@H](C)O)nc1 677690125 486892505 /nfs/dbraw/zinc/89/25/05/486892505.db2.gz UQNYKVRAVZLCNW-VIFPVBQESA-N 0 0 195.266 0.598 10 0 ACAERN CCC[C@@H](C)C(=O)NC1COC1 87195970 486892511 /nfs/dbraw/zinc/89/25/11/486892511.db2.gz UYOYCIAPECDQKH-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN CC(C)(C)CC(=O)NC1COC1 87196065 486892529 /nfs/dbraw/zinc/89/25/29/486892529.db2.gz BNPLUTVRXDXKKC-UHFFFAOYSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NC1COC1 87196058 486892556 /nfs/dbraw/zinc/89/25/56/486892556.db2.gz MHOGELSBODZFRJ-IYSWYEEDSA-N 0 0 155.197 0.157 10 0 ACAERN C[C@@H]1CC(=O)N(Cc2ccno2)C1=O 677656447 486892614 /nfs/dbraw/zinc/89/26/14/486892614.db2.gz RQWFBUFRGJZSLL-ZCFIWIBFSA-N 0 0 194.190 0.570 10 0 ACAERN CC[C@@H](C)C(=O)NC1COC1 87195981 486892618 /nfs/dbraw/zinc/89/26/18/486892618.db2.gz SXGIDGUSNSQWHO-ZCFIWIBFSA-N 0 0 157.213 0.548 10 0 ACAERN O=C(CC[C@@H]1CCCO1)NC1COC1 87196019 486892624 /nfs/dbraw/zinc/89/26/24/486892624.db2.gz NLGABBJQHHYTFB-VIFPVBQESA-N 0 0 199.250 0.461 10 0 ACAERN CCCCC(=O)NC1COC1 87196061 486892635 /nfs/dbraw/zinc/89/26/35/486892635.db2.gz DGMZMXVLXHRGOX-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN O=C(CC[C@H]1CCCO1)NC1COC1 87196018 486892643 /nfs/dbraw/zinc/89/26/43/486892643.db2.gz NLGABBJQHHYTFB-SECBINFHSA-N 0 0 199.250 0.461 10 0 ACAERN O=C(NC1COC1)c1cccs1 87196052 486892650 /nfs/dbraw/zinc/89/26/50/486892650.db2.gz DSLZRYHFBLBZEX-UHFFFAOYSA-N 0 0 183.232 0.877 10 0 ACAERN O=C(CCC(F)(F)F)NC1COC1 87195987 486892660 /nfs/dbraw/zinc/89/26/60/486892660.db2.gz GMPOOGQTHZWEBA-UHFFFAOYSA-N 0 0 197.156 0.844 10 0 ACAERN O=C(CC1CC1)NC1COC1 87195975 486892666 /nfs/dbraw/zinc/89/26/66/486892666.db2.gz BGWMXNCNAQEFFW-UHFFFAOYSA-N 0 0 155.197 0.302 10 0 ACAERN O=C(NC1COC1)c1ccoc1 87196035 486892677 /nfs/dbraw/zinc/89/26/77/486892677.db2.gz OHSDVODWOIGFMI-UHFFFAOYSA-N 0 0 167.164 0.408 10 0 ACAERN O=C(NC1COC1)[C@@H]1CCCCO1 87196021 486892682 /nfs/dbraw/zinc/89/26/82/486892682.db2.gz VCYKGMARUQLPGR-QMMMGPOBSA-N 0 0 185.223 0.071 10 0 ACAERN O=C(CCc1ccco1)NC1COC1 87196000 486892686 /nfs/dbraw/zinc/89/26/86/486892686.db2.gz RYMBFMDULPQQOX-UHFFFAOYSA-N 0 0 195.218 0.727 10 0 ACAERN O=C(NC1COC1)c1ccc[nH]1 87195976 486892694 /nfs/dbraw/zinc/89/26/94/486892694.db2.gz UOSKSBMVCZHKAB-UHFFFAOYSA-N 0 0 166.180 0.143 10 0 ACAERN Cc1cccc(C(=O)NC2COC2)n1 87195985 486892705 /nfs/dbraw/zinc/89/27/05/486892705.db2.gz BZCCTCLRRHJXQX-UHFFFAOYSA-N 0 0 192.218 0.519 10 0 ACAERN C[C@H]1CC(=O)N(Cc2ccon2)C1=O 677656164 486892713 /nfs/dbraw/zinc/89/27/13/486892713.db2.gz DCBBMDCJXKCOAZ-LURJTMIESA-N 0 0 194.190 0.570 10 0 ACAERN CCC[C@H](C)C(=O)NC1COC1 87195971 486892717 /nfs/dbraw/zinc/89/27/17/486892717.db2.gz UYOYCIAPECDQKH-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN O=C(NC1COC1)c1ccccc1O 87196062 486892734 /nfs/dbraw/zinc/89/27/34/486892734.db2.gz OUIZGSQKBRXKJZ-UHFFFAOYSA-N 0 0 193.202 0.521 10 0 ACAERN CC(C)[C@@H](C)C(=O)NC1COC1 87195994 486892749 /nfs/dbraw/zinc/89/27/49/486892749.db2.gz WNBCADAABAQAHD-SSDOTTSWSA-N 0 0 171.240 0.794 10 0 ACAERN Cn1cccc1C(=O)NC1COC1 87196034 486892761 /nfs/dbraw/zinc/89/27/61/486892761.db2.gz IFAPZXXRVJLVGX-UHFFFAOYSA-N 0 0 180.207 0.154 10 0 ACAERN COCCN(C)Cc1ncc(C)cn1 677677924 486892784 /nfs/dbraw/zinc/89/27/84/486892784.db2.gz FDCRTSMBVZLASF-UHFFFAOYSA-N 0 0 195.266 0.863 10 0 ACAERN O=C(NC1COC1)c1ccncc1 87196001 486892793 /nfs/dbraw/zinc/89/27/93/486892793.db2.gz GEYMDMOWPCSHRR-UHFFFAOYSA-N 0 0 178.191 0.210 10 0 ACAERN C[C@H]1CC(=O)N(Cc2ccno2)C1=O 677656381 486892847 /nfs/dbraw/zinc/89/28/47/486892847.db2.gz RQWFBUFRGJZSLL-LURJTMIESA-N 0 0 194.190 0.570 10 0 ACAERN CCN(CCO)Cc1ncc(C)cn1 677682118 486892954 /nfs/dbraw/zinc/89/29/54/486892954.db2.gz RASKGBUXPDTJCC-UHFFFAOYSA-N 0 0 195.266 0.599 10 0 ACAERN CN(CCO)Cc1ncc(C2CC2)o1 677675658 486892983 /nfs/dbraw/zinc/89/29/83/486892983.db2.gz DXYRBWAZPFOFGF-UHFFFAOYSA-N 0 0 196.250 0.976 10 0 ACAERN C[C@@H]1C(=O)N([C@@H]2CCOC2)C(=O)N1C 87312844 486893191 /nfs/dbraw/zinc/89/31/91/486893191.db2.gz GYGYXNVJYLDHQC-RNFRBKRXSA-N 0 0 198.222 0.058 10 0 ACAERN C[C@@H](N)c1nc(-c2ncc[nH]2)no1 87338845 486893307 /nfs/dbraw/zinc/89/33/07/486893307.db2.gz MTNBMLMFNXKAHU-SCSAIBSYSA-N 0 0 179.183 0.479 10 0 ACAERN CC[C@@H](N)c1nc(-c2ncc[nH]2)no1 87338763 486893360 /nfs/dbraw/zinc/89/33/60/486893360.db2.gz MIBAGHUZQZCSFZ-RXMQYKEDSA-N 0 0 193.210 0.870 10 0 ACAERN NC1(c2nc(-c3ncc[nH]3)no2)CC1 87338811 486893418 /nfs/dbraw/zinc/89/34/18/486893418.db2.gz QFPVNIDIWSNQAE-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN CC[C@H]1NC(=O)N([C@@H]2CCOC2)C1=O 87312684 486893426 /nfs/dbraw/zinc/89/34/26/486893426.db2.gz JMDUGCFHKQQECU-RNFRBKRXSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@H]1C(=O)N([C@H]2CCOC2)C(=O)N1C 87312850 486893432 /nfs/dbraw/zinc/89/34/32/486893432.db2.gz GYGYXNVJYLDHQC-BQBZGAKWSA-N 0 0 198.222 0.058 10 0 ACAERN C[C@H]1C(=O)N([C@@H]2CCOC2)C(=O)N1C 87312846 486893469 /nfs/dbraw/zinc/89/34/69/486893469.db2.gz GYGYXNVJYLDHQC-NKWVEPMBSA-N 0 0 198.222 0.058 10 0 ACAERN CC[C@H](N)c1nc(-c2ncc[nH]2)no1 87338760 486893529 /nfs/dbraw/zinc/89/35/29/486893529.db2.gz MIBAGHUZQZCSFZ-YFKPBYRVSA-N 0 0 193.210 0.870 10 0 ACAERN C[C@H](N)c1nc(-c2ncc[nH]2)no1 87338843 486893736 /nfs/dbraw/zinc/89/37/36/486893736.db2.gz MTNBMLMFNXKAHU-BYPYZUCNSA-N 0 0 179.183 0.479 10 0 ACAERN CCOCCCC(=O)NC1COC1 87436321 486895152 /nfs/dbraw/zinc/89/51/52/486895152.db2.gz GLAMGNLFYZAKQF-UHFFFAOYSA-N 0 0 187.239 0.318 10 0 ACAERN COC[C@@H](C)CC(=O)NC1COC1 87436322 486895292 /nfs/dbraw/zinc/89/52/92/486895292.db2.gz YXCQUFVWTPQKHS-ZETCQYMHSA-N 0 0 187.239 0.174 10 0 ACAERN COC[C@H](C)CC(=O)NC1COC1 87436323 486895627 /nfs/dbraw/zinc/89/56/27/486895627.db2.gz YXCQUFVWTPQKHS-SSDOTTSWSA-N 0 0 187.239 0.174 10 0 ACAERN COCCCN(C)Cc1cn(C)nn1 677760994 486896840 /nfs/dbraw/zinc/89/68/40/486896840.db2.gz GIUGRAWCLYWDJF-UHFFFAOYSA-N 0 0 198.270 0.283 10 0 ACAERN O=C(Nc1cnoc1)c1ccnnc1 677761480 486897715 /nfs/dbraw/zinc/89/77/15/486897715.db2.gz WRLSNHOLUMVTOV-UHFFFAOYSA-N 0 0 190.162 0.717 10 0 ACAERN Cc1cc(=O)n(Cc2ccno2)cn1 677795819 486898103 /nfs/dbraw/zinc/89/81/03/486898103.db2.gz DCOAUBDAQNWLPE-UHFFFAOYSA-N 0 0 191.190 0.588 10 0 ACAERN Cc1cc(=O)n(Cc2ccon2)cn1 677794822 486898960 /nfs/dbraw/zinc/89/89/60/486898960.db2.gz FEXFMWQDXSSOJL-UHFFFAOYSA-N 0 0 191.190 0.588 10 0 ACAERN CCCC(=O)N1CC[C@@H](NC(N)=O)C1 677819546 486901602 /nfs/dbraw/zinc/90/16/02/486901602.db2.gz IELONLICTIUCIH-SSDOTTSWSA-N 0 0 199.254 0.056 10 0 ACAERN CCCC(=O)N1CC[C@H](NC(N)=O)C1 677819547 486902131 /nfs/dbraw/zinc/90/21/31/486902131.db2.gz IELONLICTIUCIH-ZETCQYMHSA-N 0 0 199.254 0.056 10 0 ACAERN c1cnnc(N[C@@H]2CCOC2)c1 87787829 486903587 /nfs/dbraw/zinc/90/35/87/486903587.db2.gz OHHSDQCAGMDIGD-SSDOTTSWSA-N 0 0 165.196 0.677 10 0 ACAERN CNC(=O)NCc1noc(C2CC2)n1 677846944 486904708 /nfs/dbraw/zinc/90/47/08/486904708.db2.gz YZLQDIFZCRXLDB-UHFFFAOYSA-N 0 0 196.210 0.376 10 0 ACAERN CC(=O)CN1CCC(C)(O)CC1 88022787 486906187 /nfs/dbraw/zinc/90/61/87/486906187.db2.gz DRHGARLKDQJEGO-UHFFFAOYSA-N 0 0 171.240 0.422 10 0 ACAERN CCOCCCC(=O)NC 88046584 486906940 /nfs/dbraw/zinc/90/69/40/486906940.db2.gz BOTZPZPKEDJUJQ-UHFFFAOYSA-N 0 0 145.202 0.549 10 0 ACAERN CCOCCCC(=O)N(C)C 88046597 486907008 /nfs/dbraw/zinc/90/70/08/486907008.db2.gz DIDKOLUSNPOMFH-UHFFFAOYSA-N 0 0 159.229 0.891 10 0 ACAERN CCC(=O)NCc1noc(C2CC2)n1 677890080 486907067 /nfs/dbraw/zinc/90/70/67/486907067.db2.gz ZVJVXCHUNUKTOX-UHFFFAOYSA-N 0 0 195.222 0.973 10 0 ACAERN CCNC(=O)CCCOCC 88046585 486907320 /nfs/dbraw/zinc/90/73/20/486907320.db2.gz GVBGKFAYIHYNQW-UHFFFAOYSA-N 0 0 159.229 0.939 10 0 ACAERN CO[C@H](C)C(=O)NCCc1ccc[nH]1 677946502 486908419 /nfs/dbraw/zinc/90/84/19/486908419.db2.gz GFUKEAGQNDYMIM-MRVPVSSYSA-N 0 0 196.250 0.708 10 0 ACAERN Cc1cc(CN(C)C(=O)[C@@H](C)O)no1 677947821 486908460 /nfs/dbraw/zinc/90/84/60/486908460.db2.gz CNDMYEGXYFCABW-SSDOTTSWSA-N 0 0 198.222 0.322 10 0 ACAERN Cc1cc(CN(C)C(=O)[C@H](C)O)no1 677947822 486908471 /nfs/dbraw/zinc/90/84/71/486908471.db2.gz CNDMYEGXYFCABW-ZETCQYMHSA-N 0 0 198.222 0.322 10 0 ACAERN COCC(=O)Nc1cnccc1CO 677946882 486908850 /nfs/dbraw/zinc/90/88/50/486908850.db2.gz XFOLOXOLUPRFHI-UHFFFAOYSA-N 0 0 196.206 0.159 10 0 ACAERN CCc1cnccc1C(=O)NCCO 677946473 486908993 /nfs/dbraw/zinc/90/89/93/486908993.db2.gz FHRNISISKWLKIN-UHFFFAOYSA-N 0 0 194.234 0.366 10 0 ACAERN CO[C@@H](C)C(=O)NCCc1ccc[nH]1 677946507 486909000 /nfs/dbraw/zinc/90/90/00/486909000.db2.gz GFUKEAGQNDYMIM-QMMMGPOBSA-N 0 0 196.250 0.708 10 0 ACAERN COCCC(=O)NCCc1ccc[nH]1 677946447 486909014 /nfs/dbraw/zinc/90/90/14/486909014.db2.gz DUTZPIUOYNYAFP-UHFFFAOYSA-N 0 0 196.250 0.710 10 0 ACAERN CCOCC(=O)NCCc1ccc[nH]1 677946664 486909041 /nfs/dbraw/zinc/90/90/41/486909041.db2.gz MOGRMHDEBSDXIL-UHFFFAOYSA-N 0 0 196.250 0.710 10 0 ACAERN Cc1cccc(CNC(=O)[C@H](C)O)n1 677949564 486909432 /nfs/dbraw/zinc/90/94/32/486909432.db2.gz LRNSCVXXCOETSF-QMMMGPOBSA-N 0 0 194.234 0.387 10 0 ACAERN Cc1cccc(CNC(=O)[C@@H](C)O)n1 677949563 486909846 /nfs/dbraw/zinc/90/98/46/486909846.db2.gz LRNSCVXXCOETSF-MRVPVSSYSA-N 0 0 194.234 0.387 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NCc1ccn(C)n1 677967614 486910201 /nfs/dbraw/zinc/91/02/01/486910201.db2.gz AVNDDHRWTMJDEH-VXNVDRBHSA-N 0 0 193.250 0.692 10 0 ACAERN Cn1ccc(CNC(=O)CC2CC2)n1 677969477 486910390 /nfs/dbraw/zinc/91/03/90/486910390.db2.gz UAQDBBCDKVXFCN-UHFFFAOYSA-N 0 0 193.250 0.836 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NCc1ccn(C)n1 677967611 486910753 /nfs/dbraw/zinc/91/07/53/486910753.db2.gz AVNDDHRWTMJDEH-CBAPKCEASA-N 0 0 193.250 0.692 10 0 ACAERN COCCC(=O)NCc1ccn(C)n1 677968622 486910776 /nfs/dbraw/zinc/91/07/76/486910776.db2.gz JEKZGIHPQMVMBK-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)NC2COC2)O1 88141798 486910828 /nfs/dbraw/zinc/91/08/28/486910828.db2.gz DQFVEHGPXCAQPM-HTRCEHHLSA-N 0 0 185.223 0.069 10 0 ACAERN CCC(=O)N1CC[C@@H](F)C1 88285542 486910865 /nfs/dbraw/zinc/91/08/65/486910865.db2.gz DDXABFAUOOULMW-ZCFIWIBFSA-N 0 0 145.177 0.967 10 0 ACAERN Cn1ccc(CNC(=O)C2CCC2)n1 677969039 486910938 /nfs/dbraw/zinc/91/09/38/486910938.db2.gz LKHPEMGOHAYCLN-UHFFFAOYSA-N 0 0 193.250 0.836 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)NCc1ccn(C)n1 677967610 486911094 /nfs/dbraw/zinc/91/10/94/486911094.db2.gz AVNDDHRWTMJDEH-APPZFPTMSA-N 0 0 193.250 0.692 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NCc1ccn(C)n1 677967613 486911302 /nfs/dbraw/zinc/91/13/02/486911302.db2.gz AVNDDHRWTMJDEH-IONNQARKSA-N 0 0 193.250 0.692 10 0 ACAERN Cc1cn(Cc2ccn(C)n2)nn1 93541027 486911825 /nfs/dbraw/zinc/91/18/25/486911825.db2.gz MWDPUXKHMKAHHE-UHFFFAOYSA-N 0 0 177.211 0.368 10 0 ACAERN Cc1cn(Cc2conc2C)nn1 93503646 486911851 /nfs/dbraw/zinc/91/18/51/486911851.db2.gz NBRCZCXZBRIHBR-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN CCC(CC)(CO)C(N)=O 90413098 486911810 /nfs/dbraw/zinc/91/18/10/486911810.db2.gz HZYNBJRPWVCOKL-UHFFFAOYSA-N 0 0 145.202 0.270 10 0 ACAERN C[C@@H](CO)Cn1nnnc1C(C)(C)C 677993505 486911868 /nfs/dbraw/zinc/91/18/68/486911868.db2.gz CHBQXIKQPKQARC-SSDOTTSWSA-N 0 0 198.270 0.599 10 0 ACAERN CCNC(=O)COc1cc(C)n(C)n1 678033033 486911875 /nfs/dbraw/zinc/91/18/75/486911875.db2.gz VXSDVQBYHRNHOY-UHFFFAOYSA-N 0 0 197.238 0.243 10 0 ACAERN Cc1cc(Cn2cc(C)nn2)ncn1 93878855 486911924 /nfs/dbraw/zinc/91/19/24/486911924.db2.gz OWXCYKIAQFKPQA-UHFFFAOYSA-N 0 0 189.222 0.733 10 0 ACAERN CNC(=O)c1cnn2c1OCCC2 90626906 486911957 /nfs/dbraw/zinc/91/19/57/486911957.db2.gz BOKVJAZWLYIWBI-UHFFFAOYSA-N 0 0 181.195 0.025 10 0 ACAERN CCn1nncc1Cn1cc(C)nn1 93878959 486912000 /nfs/dbraw/zinc/91/20/00/486912000.db2.gz GRJPICAFDOPNPU-UHFFFAOYSA-N 0 0 192.226 0.246 10 0 ACAERN C[C@H](CO)Cn1nnnc1C(C)(C)C 677993506 486912015 /nfs/dbraw/zinc/91/20/15/486912015.db2.gz CHBQXIKQPKQARC-ZETCQYMHSA-N 0 0 198.270 0.599 10 0 ACAERN Cc1nn(C)cc1-c1cn(C)nn1 92108612 486912108 /nfs/dbraw/zinc/91/21/08/486912108.db2.gz GVFBBRRJWMOAQB-UHFFFAOYSA-N 0 0 177.211 0.524 10 0 ACAERN Cc1cn(Cc2coc(C)n2)nn1 93602207 486912286 /nfs/dbraw/zinc/91/22/86/486912286.db2.gz WCMPWKYHMWLUFD-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN Cc1cn(Cc2nnc(C)s2)nn1 94206057 486912973 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/nfs/dbraw/zinc/07/65/78/487076578.db2.gz MHFMRAVZMOOXIG-YUMQZZPRSA-N 0 0 196.250 0.291 10 0 ACAERN CCN1CN(C(=O)C2CCC2)CC1=O 682994446 487076613 /nfs/dbraw/zinc/07/66/13/487076613.db2.gz OECJZLHOORILOM-UHFFFAOYSA-N 0 0 196.250 0.435 10 0 ACAERN CCCCC(=O)N1CC(=O)N(CC)C1 682994344 487076819 /nfs/dbraw/zinc/07/68/19/487076819.db2.gz IBXQRZSTLAMEKV-UHFFFAOYSA-N 0 0 198.266 0.825 10 0 ACAERN CCN1CN(Cc2cn[nH]c2)CC1=O 683000788 487076842 /nfs/dbraw/zinc/07/68/42/487076842.db2.gz FRCLFMBCVFRLJU-UHFFFAOYSA-N 0 0 194.238 0.031 10 0 ACAERN CNC(=O)C(C)(C)n1cccn1 231237752 487077436 /nfs/dbraw/zinc/07/74/36/487077436.db2.gz YZGMJKXDNNQIIS-UHFFFAOYSA-N 0 0 167.212 0.364 10 0 ACAERN CCN1CN(C(=O)[C@H]2C[C@H]2C)CC1=O 682994428 487077072 /nfs/dbraw/zinc/07/70/72/487077072.db2.gz MHFMRAVZMOOXIG-SFYZADRCSA-N 0 0 196.250 0.291 10 0 ACAERN CCN1CN(C(=O)[C@@H]2C[C@H]2C)CC1=O 682994426 487077076 /nfs/dbraw/zinc/07/70/76/487077076.db2.gz MHFMRAVZMOOXIG-HTQZYQBOSA-N 0 0 196.250 0.291 10 0 ACAERN COC(C)(C)CC(=O)NC1COC1 230940070 487077124 /nfs/dbraw/zinc/07/71/24/487077124.db2.gz IRPSUZXHNRCLCQ-UHFFFAOYSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@H]1CCN(Cc2ncccn2)C1 683012210 487077369 /nfs/dbraw/zinc/07/73/69/487077369.db2.gz RXBBWFNVPQHFHS-VIFPVBQESA-N 0 0 193.250 0.697 10 0 ACAERN COCCCN(C)Cc1ncccn1 683003433 487077666 /nfs/dbraw/zinc/07/76/66/487077666.db2.gz AYANOUHKWGSGLO-UHFFFAOYSA-N 0 0 195.266 0.945 10 0 ACAERN CCN(CCOC)Cc1ncccn1 683004970 487077723 /nfs/dbraw/zinc/07/77/23/487077723.db2.gz TYPJOIOZDLVWAT-UHFFFAOYSA-N 0 0 195.266 0.945 10 0 ACAERN CN(Cc1ncccn1)C1CC(O)C1 683023200 487077890 /nfs/dbraw/zinc/07/78/90/487077890.db2.gz QJKLNJKQGXRFCU-UHFFFAOYSA-N 0 0 193.250 0.432 10 0 ACAERN C[C@H]1CCN(Cc2cocn2)[C@H]1CO 683355615 487090900 /nfs/dbraw/zinc/09/09/00/487090900.db2.gz BFOZUSSJJYYTJS-WPRPVWTQSA-N 0 0 196.250 0.877 10 0 ACAERN Cc1cnc(CNCC[C@@H](C)O)o1 231650930 487078131 /nfs/dbraw/zinc/07/81/31/487078131.db2.gz UTJAKAPTXJZABG-SSDOTTSWSA-N 0 0 184.239 0.844 10 0 ACAERN c1cnc(CN2CCCOCC2)nc1 683006121 487078159 /nfs/dbraw/zinc/07/81/59/487078159.db2.gz MBHQDDTVGKYVPD-UHFFFAOYSA-N 0 0 193.250 0.699 10 0 ACAERN CCOCCN(C)Cc1ncccn1 683018895 487078202 /nfs/dbraw/zinc/07/82/02/487078202.db2.gz ASXJDHLLJUCWKU-UHFFFAOYSA-N 0 0 195.266 0.945 10 0 ACAERN O=C(Nc1ccon1)N1CC(CO)C1 683078340 487078715 /nfs/dbraw/zinc/07/87/15/487078715.db2.gz DNIDVYDBYPLRJO-UHFFFAOYSA-N 0 0 197.194 0.131 10 0 ACAERN CCN1CN(CC2(C)COC2)CC1=O 683047702 487079393 /nfs/dbraw/zinc/07/93/93/487079393.db2.gz CFHPIRPTTHALMR-UHFFFAOYSA-N 0 0 198.266 0.145 10 0 ACAERN O=C(CC1CCC1)NC1COC1 232163047 487082297 /nfs/dbraw/zinc/08/22/97/487082297.db2.gz CAYDSTGOAOXOSS-UHFFFAOYSA-N 0 0 169.224 0.692 10 0 ACAERN NC(=O)N1CCc2cc[nH]c(=O)c2C1 683140312 487085040 /nfs/dbraw/zinc/08/50/40/487085040.db2.gz XVDHHNIFWPYPBS-UHFFFAOYSA-N 0 0 193.206 0.224 10 0 ACAERN CC(=O)N1CCc2cc[nH]c(=O)c2C1 683156238 487085074 /nfs/dbraw/zinc/08/50/74/487085074.db2.gz KKZLEPXVPDIUFL-UHFFFAOYSA-N 0 0 192.218 0.692 10 0 ACAERN CN(Cc1ncc[nH]1)c1cccnn1 683191027 487086004 /nfs/dbraw/zinc/08/60/04/487086004.db2.gz UYULSZMMYCNHJW-UHFFFAOYSA-N 0 0 189.222 0.836 10 0 ACAERN CC1(CC(=O)NC(C)(C)C(N)=O)CC1 683202311 487086142 /nfs/dbraw/zinc/08/61/42/487086142.db2.gz MTUMIDUACAPBSC-UHFFFAOYSA-N 0 0 198.266 0.557 10 0 ACAERN CC(C)c1noc(N2CC(CO)C2)n1 683193708 487086350 /nfs/dbraw/zinc/08/63/50/487086350.db2.gz OCTOETUVBKWOFS-UHFFFAOYSA-N 0 0 197.238 0.622 10 0 ACAERN C[N@@H+]1CCCN(Cc2cocn2)CC1 683350779 487087753 /nfs/dbraw/zinc/08/77/53/487087753.db2.gz NIXSJNMFDYLPKB-UHFFFAOYSA-N 0 0 195.266 0.812 10 0 ACAERN OCC1CCN(Cc2cocn2)CC1 683350512 487088039 /nfs/dbraw/zinc/08/80/39/487088039.db2.gz KGIBUZYMJAFVJV-UHFFFAOYSA-N 0 0 196.250 0.879 10 0 ACAERN CCCOCc1nc(CN)no1 233232672 487089035 /nfs/dbraw/zinc/08/90/35/487089035.db2.gz GETCTIHUHORVOW-UHFFFAOYSA-N 0 0 171.200 0.455 10 0 ACAERN OCCN(Cc1cocn1)CC1CC1 683353130 487089042 /nfs/dbraw/zinc/08/90/42/487089042.db2.gz UWWXZXMWHIGVQO-UHFFFAOYSA-N 0 0 196.250 0.879 10 0 ACAERN CCC[C@@H](C)[N@@H+]1CCOC[C@@H]1CO 233276737 487089292 /nfs/dbraw/zinc/08/92/92/487089292.db2.gz GYBZSHOCOMUKEC-ZJUUUORDSA-N 0 0 187.283 0.868 10 0 ACAERN C[C@H]1CN(Cc2cocn2)CC[C@@H]1O 683354812 487089367 /nfs/dbraw/zinc/08/93/67/487089367.db2.gz GPECTIYHLWTNME-WPRPVWTQSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@@H]1CN(Cc2cocn2)CC[C@H]1O 683354809 487089422 /nfs/dbraw/zinc/08/94/22/487089422.db2.gz GPECTIYHLWTNME-PSASIEDQSA-N 0 0 196.250 0.877 10 0 ACAERN CC[C@H]1CN(Cc2cocn2)C[C@H]1O 683352335 487089448 /nfs/dbraw/zinc/08/94/48/487089448.db2.gz LJMWBNZQDGJIQS-WCBMZHEXSA-N 0 0 196.250 0.877 10 0 ACAERN CC[C@@H]1CN(Cc2cocn2)C[C@@H]1O 683352334 487089472 /nfs/dbraw/zinc/08/94/72/487089472.db2.gz LJMWBNZQDGJIQS-SCZZXKLOSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@@H]1CN(Cc2cocn2)CC[C@@H]1O 683354810 487089490 /nfs/dbraw/zinc/08/94/90/487089490.db2.gz GPECTIYHLWTNME-SCZZXKLOSA-N 0 0 196.250 0.877 10 0 ACAERN CNC(=O)CCN(C)Cc1cocn1 683352626 487089583 /nfs/dbraw/zinc/08/95/83/487089583.db2.gz HTSAHQOYGHALDN-UHFFFAOYSA-N 0 0 197.238 0.243 10 0 ACAERN CCNC(=O)CN(C)Cc1cocn1 683353279 487089665 /nfs/dbraw/zinc/08/96/65/487089665.db2.gz YTGUZQJDLFRAEA-UHFFFAOYSA-N 0 0 197.238 0.243 10 0 ACAERN CC[C@@H]1CN(Cc2cocn2)C[C@H]1O 683352333 487089744 /nfs/dbraw/zinc/08/97/44/487089744.db2.gz LJMWBNZQDGJIQS-PSASIEDQSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@H]1CN(Cc2cocn2)CC[C@H]1O 683354811 487089781 /nfs/dbraw/zinc/08/97/81/487089781.db2.gz GPECTIYHLWTNME-WCBMZHEXSA-N 0 0 196.250 0.877 10 0 ACAERN CC[C@H]1CN(Cc2cocn2)C[C@@H]1O 683352336 487089819 /nfs/dbraw/zinc/08/98/19/487089819.db2.gz LJMWBNZQDGJIQS-WPRPVWTQSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@@H](C(=O)NC1CC1)c1cncnc1 683371641 487090133 /nfs/dbraw/zinc/09/01/33/487090133.db2.gz SKEIBPLMYNAZOR-SSDOTTSWSA-N 0 0 191.234 0.859 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(Cc2cocn2)C1 683355556 487090168 /nfs/dbraw/zinc/09/01/68/487090168.db2.gz XSGHTHRTJPEOTF-RKDXNWHRSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@@H]1CCN(Cc2cocn2)[C@H]1CO 683355613 487090208 /nfs/dbraw/zinc/09/02/08/487090208.db2.gz BFOZUSSJJYYTJS-SCZZXKLOSA-N 0 0 196.250 0.877 10 0 ACAERN CN(Cc1cocn1)CC1CC(O)C1 683355838 487090248 /nfs/dbraw/zinc/09/02/48/487090248.db2.gz KLQNLVITOBAMQQ-UHFFFAOYSA-N 0 0 196.250 0.877 10 0 ACAERN C=C/C(C)=C/CC(=O)N[C@@H](C)C(N)=O 683379972 487090279 /nfs/dbraw/zinc/09/02/79/487090279.db2.gz ZARIYSLENRGCER-IVGLGHLBSA-N 0 0 196.250 0.499 10 0 ACAERN C[C@@H](O)[C@H]1CCN(Cc2cocn2)C1 683355553 487090457 /nfs/dbraw/zinc/09/04/57/487090457.db2.gz XSGHTHRTJPEOTF-BDAKNGLRSA-N 0 0 196.250 0.877 10 0 ACAERN CN(Cc1cocn1)CC1(CO)CC1 683355737 487090496 /nfs/dbraw/zinc/09/04/96/487090496.db2.gz HEIHAAFFTREZIJ-UHFFFAOYSA-N 0 0 196.250 0.879 10 0 ACAERN C[C@H]1CCN(Cc2cocn2)[C@@H]1CO 683355614 487090685 /nfs/dbraw/zinc/09/06/85/487090685.db2.gz BFOZUSSJJYYTJS-WCBMZHEXSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@H](O)[C@@H]1CCN(Cc2cocn2)C1 683355554 487090720 /nfs/dbraw/zinc/09/07/20/487090720.db2.gz XSGHTHRTJPEOTF-DTWKUNHWSA-N 0 0 196.250 0.877 10 0 ACAERN C=C/C(C)=C\CC(=O)N[C@@H](C)C(N)=O 683379973 487090746 /nfs/dbraw/zinc/09/07/46/487090746.db2.gz ZARIYSLENRGCER-TVSKSKRASA-N 0 0 196.250 0.499 10 0 ACAERN C[C@H](O)[C@H]1CCN(Cc2cocn2)C1 683355555 487090920 /nfs/dbraw/zinc/09/09/20/487090920.db2.gz XSGHTHRTJPEOTF-IUCAKERBSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@@H]1CCN(Cc2cocn2)[C@@H]1CO 683355612 487090953 /nfs/dbraw/zinc/09/09/53/487090953.db2.gz BFOZUSSJJYYTJS-PSASIEDQSA-N 0 0 196.250 0.877 10 0 ACAERN C[C@H](C(=O)NC1CC1)c1cncnc1 683371642 487090967 /nfs/dbraw/zinc/09/09/67/487090967.db2.gz SKEIBPLMYNAZOR-ZETCQYMHSA-N 0 0 191.234 0.859 10 0 ACAERN CCN1CN(Cc2cocn2)CC1=O 683355465 487091009 /nfs/dbraw/zinc/09/10/09/487091009.db2.gz YSQVEMMKWMESEA-UHFFFAOYSA-N 0 0 195.222 0.296 10 0 ACAERN CCCCNC(=O)Cc1ccnn1C 683437444 487091424 /nfs/dbraw/zinc/09/14/24/487091424.db2.gz KKKWDFVLJUXKGR-UHFFFAOYSA-N 0 0 195.266 0.879 10 0 ACAERN CC1CN(c2nccn3cnnc23)C1 683458757 487091457 /nfs/dbraw/zinc/09/14/57/487091457.db2.gz BELQEFGINXPLLY-UHFFFAOYSA-N 0 0 189.222 0.580 10 0 ACAERN CCN(CC)C(=O)Cc1ccnn1C 683437134 487091460 /nfs/dbraw/zinc/09/14/60/487091460.db2.gz CROPAUUWZQMNSV-UHFFFAOYSA-N 0 0 195.266 0.831 10 0 ACAERN Cn1nccc1CC(=O)NCC1CC1 683441168 487091463 /nfs/dbraw/zinc/09/14/63/487091463.db2.gz FEOUGPWEJUYPIA-UHFFFAOYSA-N 0 0 193.250 0.489 10 0 ACAERN CCNC(=O)N1CCC12CCOCC2 683414264 487091496 /nfs/dbraw/zinc/09/14/96/487091496.db2.gz IRMPEWJENRFCQC-UHFFFAOYSA-N 0 0 198.266 0.971 10 0 ACAERN CCCN(C)C(=O)Cc1ccnn1C 683442399 487091528 /nfs/dbraw/zinc/09/15/28/487091528.db2.gz VOTZCCOEJQQGLP-UHFFFAOYSA-N 0 0 195.266 0.831 10 0 ACAERN C[C@H](NC(=O)C(C)(C)C(N)=O)C1CC1 683463141 487091657 /nfs/dbraw/zinc/09/16/57/487091657.db2.gz WCXFLLOALOFTIT-LURJTMIESA-N 0 0 198.266 0.413 10 0 ACAERN CC(C)CNC(=O)Cc1ccnn1C 683437463 487091747 /nfs/dbraw/zinc/09/17/47/487091747.db2.gz LTWFJPHYJIIOGY-UHFFFAOYSA-N 0 0 195.266 0.735 10 0 ACAERN CC[C@H](C)NC(=O)Cc1ccnn1C 683437478 487091882 /nfs/dbraw/zinc/09/18/82/487091882.db2.gz OKBUKYNQLJBNPE-QMMMGPOBSA-N 0 0 195.266 0.877 10 0 ACAERN CC[C@@H](C)NC(=O)Cc1ccnn1C 683437477 487091930 /nfs/dbraw/zinc/09/19/30/487091930.db2.gz OKBUKYNQLJBNPE-MRVPVSSYSA-N 0 0 195.266 0.877 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)C(C)(C)C(N)=O 683465771 487092206 /nfs/dbraw/zinc/09/22/06/487092206.db2.gz DLMCVVOUSSDAHW-RNFRBKRXSA-N 0 0 198.266 0.270 10 0 ACAERN C[C@@H]1COCCN1Cc1ncccn1 683527669 487092302 /nfs/dbraw/zinc/09/23/02/487092302.db2.gz JEDJGRJUXSYKPA-SECBINFHSA-N 0 0 193.250 0.697 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)C(C)(C)C(N)=O 683465770 487092503 /nfs/dbraw/zinc/09/25/03/487092503.db2.gz DLMCVVOUSSDAHW-NKWVEPMBSA-N 0 0 198.266 0.270 10 0 ACAERN CN(CC1CC1)C(=O)C(C)(C)C(N)=O 683471561 487092569 /nfs/dbraw/zinc/09/25/69/487092569.db2.gz NBPUORATAVHMMR-UHFFFAOYSA-N 0 0 198.266 0.366 10 0 ACAERN Cn1nccc1CC(=O)NCCCF 683489132 487092693 /nfs/dbraw/zinc/09/26/93/487092693.db2.gz RMZORUCYVVZUFH-UHFFFAOYSA-N 0 0 199.229 0.438 10 0 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/nfs/dbraw/zinc/11/23/19/487112319.db2.gz MZOBJUZKXBHCNW-GJMOJQLCSA-N 0 0 195.270 0.754 10 0 ACAERN COCCNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250169012 487112643 /nfs/dbraw/zinc/11/26/43/487112643.db2.gz LKAIHDPLZHOBAK-AYMMMOKOSA-N 0 0 183.251 0.795 10 0 ACAERN NC(=O)CCNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250644182 487113597 /nfs/dbraw/zinc/11/35/97/487113597.db2.gz IVGXCCMAAQXIQC-RNLVFQAGSA-N 0 0 196.250 0.024 10 0 ACAERN COCCNC(=O)c1nccc(C)n1 684252058 487113984 /nfs/dbraw/zinc/11/39/84/487113984.db2.gz OODWLKKTYVJWRM-UHFFFAOYSA-N 0 0 195.222 0.161 10 0 ACAERN Cc1ccnc(C(=O)NCCCF)n1 684291030 487114735 /nfs/dbraw/zinc/11/47/35/487114735.db2.gz AOAWEAGHMAPEHH-UHFFFAOYSA-N 0 0 197.213 0.874 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)N[C@H]1CCOC1 684277066 487114868 /nfs/dbraw/zinc/11/48/68/487114868.db2.gz CMHIHKRSQIAUBF-HLTSFMKQSA-N 0 0 198.266 0.968 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)N[C@H]1CCOC1 684277067 487114893 /nfs/dbraw/zinc/11/48/93/487114893.db2.gz CMHIHKRSQIAUBF-YIZRAAEISA-N 0 0 198.266 0.968 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DNMQYJQBNKAHPZ-UHFFFAOYSA-N 0 0 197.213 0.902 10 0 ACAERN Cc1n[nH]cc1C(=O)N1CC(C)(F)C1 684328214 487115859 /nfs/dbraw/zinc/11/58/59/487115859.db2.gz FQXLKQFZYWAVCU-UHFFFAOYSA-N 0 0 197.213 0.902 10 0 ACAERN CC1(F)CN(C(=O)Cn2cccn2)C1 684328204 487115884 /nfs/dbraw/zinc/11/58/84/487115884.db2.gz FBVFMEBZWXBGSG-UHFFFAOYSA-N 0 0 197.213 0.454 10 0 ACAERN Cn1ccc(C(=O)N2CC(C)(F)C2)n1 684326634 487115889 /nfs/dbraw/zinc/11/58/89/487115889.db2.gz PEMOSHWGHFZSNV-UHFFFAOYSA-N 0 0 197.213 0.604 10 0 ACAERN Cn1cc(C(=O)N2CC(C)(F)C2)cn1 684325348 487115911 /nfs/dbraw/zinc/11/59/11/487115911.db2.gz UOXGRTHAALZNAB-UHFFFAOYSA-N 0 0 197.213 0.604 10 0 ACAERN CC1(F)CN(C(=O)Cc2cc[nH]n2)C1 684332822 487115916 /nfs/dbraw/zinc/11/59/16/487115916.db2.gz VRUICBUWCOYHSH-UHFFFAOYSA-N 0 0 197.213 0.523 10 0 ACAERN CC1(F)CN(C(=O)c2ccncn2)C1 684330465 487115969 /nfs/dbraw/zinc/11/59/69/487115969.db2.gz ZUEORHRRILFXFD-UHFFFAOYSA-N 0 0 195.197 0.661 10 0 ACAERN Cn1nccc1C(=O)N1CC(C)(F)C1 684328125 487115998 /nfs/dbraw/zinc/11/59/98/487115998.db2.gz BJGMGKCNMCRXAL-UHFFFAOYSA-N 0 0 197.213 0.604 10 0 ACAERN Cn1cnc(C(=O)N2CC(C)(F)C2)c1 684328257 487116015 /nfs/dbraw/zinc/11/60/15/487116015.db2.gz HDRYESSNASRRGF-UHFFFAOYSA-N 0 0 197.213 0.604 10 0 ACAERN Cc1cc(C(=O)N2CC(C)(F)C2)[nH]n1 684330455 487116070 /nfs/dbraw/zinc/11/60/70/487116070.db2.gz ZGAMGHLFLXOFSB-UHFFFAOYSA-N 0 0 197.213 0.902 10 0 ACAERN CC1(F)CN(C(=O)c2ccnnc2)C1 684331739 487116096 /nfs/dbraw/zinc/11/60/96/487116096.db2.gz DEXPCPUNPLFSID-UHFFFAOYSA-N 0 0 195.197 0.661 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)[C@H]1CCC(=O)N1 684333903 487116552 /nfs/dbraw/zinc/11/65/52/487116552.db2.gz JTMVRJYYTJWVPB-BIIVOSGPSA-N 0 0 196.250 0.274 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)[C@H]1COCCO1 684333900 487116624 /nfs/dbraw/zinc/11/66/24/487116624.db2.gz JQUJERZVPCWING-HRDYMLBCSA-N 0 0 199.250 0.411 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)[C@H]1CCC(=O)N1 684333905 487116646 /nfs/dbraw/zinc/11/66/46/487116646.db2.gz JTMVRJYYTJWVPB-GJMOJQLCSA-N 0 0 196.250 0.274 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)[C@H]1CCC(=O)N1 684333904 487116670 /nfs/dbraw/zinc/11/66/70/487116670.db2.gz JTMVRJYYTJWVPB-BWZBUEFSSA-N 0 0 196.250 0.274 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1COCCO1 684333899 487116689 /nfs/dbraw/zinc/11/66/89/487116689.db2.gz JQUJERZVPCWING-HLTSFMKQSA-N 0 0 199.250 0.411 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N1[C@@H](C)C[C@@H]1C 684334052 487116751 /nfs/dbraw/zinc/11/67/51/487116751.db2.gz LIJSZNWJZIESSM-BIIVOSGPSA-N 0 0 198.266 0.520 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)[C@H]1COCCO1 684333901 487116771 /nfs/dbraw/zinc/11/67/71/487116771.db2.gz JQUJERZVPCWING-IWSPIJDZSA-N 0 0 199.250 0.411 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)[C@@H]1COCCO1 684333902 487116776 /nfs/dbraw/zinc/11/67/76/487116776.db2.gz JQUJERZVPCWING-YIZRAAEISA-N 0 0 199.250 0.411 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N1[C@@H](C)C[C@H]1C 684334057 487116785 /nfs/dbraw/zinc/11/67/85/487116785.db2.gz LIJSZNWJZIESSM-GJMOJQLCSA-N 0 0 198.266 0.520 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)[C@@H]1CCC(=O)N1 684333907 487116786 /nfs/dbraw/zinc/11/67/86/487116786.db2.gz JTMVRJYYTJWVPB-RNJXMRFFSA-N 0 0 196.250 0.274 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1CCC(=O)N1 684333906 487116805 /nfs/dbraw/zinc/11/68/05/487116805.db2.gz JTMVRJYYTJWVPB-PRJMDXOYSA-N 0 0 196.250 0.274 10 0 ACAERN CC(=O)N[C@@H](C)C(=O)N1[C@@H](C)C[C@H]1C 684334059 487116845 /nfs/dbraw/zinc/11/68/45/487116845.db2.gz LIJSZNWJZIESSM-RNJXMRFFSA-N 0 0 198.266 0.520 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N1[C@H](C)C[C@H]1C 684334054 487116858 /nfs/dbraw/zinc/11/68/58/487116858.db2.gz LIJSZNWJZIESSM-BWZBUEFSSA-N 0 0 198.266 0.520 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)C1(C(N)=O)CC1 684334068 487117214 /nfs/dbraw/zinc/11/72/14/487117214.db2.gz LLPPUQUVMABYIT-BQBZGAKWSA-N 0 0 196.250 0.261 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)Cn1cncn1 684336120 487117229 /nfs/dbraw/zinc/11/72/29/487117229.db2.gz WDUSHQBLQDMTSG-OCAPTIKFSA-N 0 0 194.238 0.287 10 0 ACAERN C[C@H](NC(N)=O)C(=O)N1[C@@H](C)C[C@@H]1C 684334877 487117268 /nfs/dbraw/zinc/11/72/68/487117268.db2.gz PUGITTMNCIDKRI-ACZMJKKPSA-N 0 0 199.254 0.053 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)C(C)(C)C(N)=O 684334561 487117319 /nfs/dbraw/zinc/11/73/19/487117319.db2.gz OWBABOCHBCSEHD-RNFRBKRXSA-N 0 0 198.266 0.507 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)C1(C(N)=O)CC1 684334072 487117345 /nfs/dbraw/zinc/11/73/45/487117345.db2.gz LLPPUQUVMABYIT-RNFRBKRXSA-N 0 0 196.250 0.261 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)CCCC(N)=O 684335237 487117366 /nfs/dbraw/zinc/11/73/66/487117366.db2.gz RPRNJDWNGBVKQT-HTQZYQBOSA-N 0 0 198.266 0.651 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)C1(C(N)=O)CC1 684334071 487117482 /nfs/dbraw/zinc/11/74/82/487117482.db2.gz LLPPUQUVMABYIT-KNVOCYPGSA-N 0 0 196.250 0.261 10 0 ACAERN C[C@H](NC(N)=O)C(=O)N1[C@H](C)C[C@H]1C 684334882 487117496 /nfs/dbraw/zinc/11/74/96/487117496.db2.gz PUGITTMNCIDKRI-QYNIQEEDSA-N 0 0 199.254 0.053 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)Cn1cncn1 684336119 487117509 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196.250 0.877 10 0 ACAERN CC(C)OCC(=O)N(C)CCCO 300848676 487145798 /nfs/dbraw/zinc/14/57/98/487145798.db2.gz SFGGLOKKZKWJHO-UHFFFAOYSA-N 0 0 189.255 0.252 10 0 ACAERN CN(Cc1cocn1)C[C@H](O)C1CC1 685460749 487145897 /nfs/dbraw/zinc/14/58/97/487145897.db2.gz DTFIVJIVMAGCMZ-JTQLQIEISA-N 0 0 196.250 0.877 10 0 ACAERN CN(CCCO)C(=O)c1ccon1 300873996 487146365 /nfs/dbraw/zinc/14/63/65/487146365.db2.gz XUVZQFSGBUBKGU-UHFFFAOYSA-N 0 0 184.195 0.129 10 0 ACAERN Cn1cnc(C(=O)N2CCCCC2)n1 685561839 487146515 /nfs/dbraw/zinc/14/65/15/487146515.db2.gz BXMQSGAHYHYJBU-UHFFFAOYSA-N 0 0 194.238 0.441 10 0 ACAERN Cn1cncc1C(=O)N1CC(C)(F)C1 685486284 487146554 /nfs/dbraw/zinc/14/65/54/487146554.db2.gz WSGGDEANRSOSFV-UHFFFAOYSA-N 0 0 197.213 0.604 10 0 ACAERN Cc1nc(C)c(CN(C)CC(N)=O)o1 685561310 487146601 /nfs/dbraw/zinc/14/66/01/487146601.db2.gz MVIXBCHDRPSIBU-UHFFFAOYSA-N 0 0 197.238 0.209 10 0 ACAERN CN(CCCO)C(=O)NC(C)(C)C 300947682 487146949 /nfs/dbraw/zinc/14/69/49/487146949.db2.gz 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/nfs/dbraw/zinc/14/74/90/487147490.db2.gz PGFSBOCAHIMBQT-SSDOTTSWSA-N 0 0 199.254 0.612 10 0 ACAERN CC(C)CCn1nnn(C2CC2)c1=O 685572605 487147687 /nfs/dbraw/zinc/14/76/87/487147687.db2.gz LLWDWQDGIGVZTA-UHFFFAOYSA-N 0 0 196.254 0.821 10 0 ACAERN O=c1n(CCC2CC2)nnn1C1CC1 685572679 487147692 /nfs/dbraw/zinc/14/76/92/487147692.db2.gz ISXKJEGXILPNHR-UHFFFAOYSA-N 0 0 194.238 0.575 10 0 ACAERN CC[C@H](C)Cn1nnn(C2CC2)c1=O 685572667 487147813 /nfs/dbraw/zinc/14/78/13/487147813.db2.gz BCDVLVVEQQOSFH-ZETCQYMHSA-N 0 0 196.254 0.821 10 0 ACAERN CC[C@@H](C)Cn1nnn(C2CC2)c1=O 685572666 487147465 /nfs/dbraw/zinc/14/74/65/487147465.db2.gz BCDVLVVEQQOSFH-SSDOTTSWSA-N 0 0 196.254 0.821 10 0 ACAERN CCCC(=O)Cn1nnnc1CCC 685567423 487147951 /nfs/dbraw/zinc/14/79/51/487147951.db2.gz HRMQZQZCKPCYPK-UHFFFAOYSA-N 0 0 196.254 0.995 10 0 ACAERN O=C(Nc1nc[nH]n1)C1(CCF)CC1 685602218 487148645 /nfs/dbraw/zinc/14/86/45/487148645.db2.gz XBTYLIOMZVOJFT-UHFFFAOYSA-N 0 0 198.201 0.883 10 0 ACAERN O=C(Cc1cncnc1)NC1CCC1 685720886 487149229 /nfs/dbraw/zinc/14/92/29/487149229.db2.gz TYYGTSIASGELIY-UHFFFAOYSA-N 0 0 191.234 0.688 10 0 ACAERN Cc1c[nH]nc1CN(C)CCC(N)=O 685848087 487149805 /nfs/dbraw/zinc/14/98/05/487149805.db2.gz CVBFTTCUPDAIGH-UHFFFAOYSA-N 0 0 196.254 0.025 10 0 ACAERN CCN(CC(N)=O)Cc1n[nH]cc1C 685844654 487149855 /nfs/dbraw/zinc/14/98/55/487149855.db2.gz YONFRTHBXSZOCD-UHFFFAOYSA-N 0 0 196.254 0.025 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)c1ncn(C)n1 685840900 487149910 /nfs/dbraw/zinc/14/99/10/487149910.db2.gz GODMUOUFROSFOH-KNVOCYPGSA-N 0 0 194.238 0.438 10 0 ACAERN CC1CN(C(=O)c2ccnnc2)C1 306157828 487150201 /nfs/dbraw/zinc/15/02/01/487150201.db2.gz FCGUQDVCNADAJD-UHFFFAOYSA-N 0 0 177.207 0.569 10 0 ACAERN COc1c(N)ncnc1NCCF 306170588 487150210 /nfs/dbraw/zinc/15/02/10/487150210.db2.gz HOLYSEAUJDYGRI-UHFFFAOYSA-N 0 0 186.190 0.449 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)c1ncn(C)n1 685840899 487150640 /nfs/dbraw/zinc/15/06/40/487150640.db2.gz GODMUOUFROSFOH-BQBZGAKWSA-N 0 0 194.238 0.438 10 0 ACAERN CC1CN(C(=O)Cc2cncnc2)C1 685835787 487150820 /nfs/dbraw/zinc/15/08/20/487150820.db2.gz KNMBHIFPKJFXFY-UHFFFAOYSA-N 0 0 191.234 0.497 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)c1ncn(C)n1 685840901 487150824 /nfs/dbraw/zinc/15/08/24/487150824.db2.gz GODMUOUFROSFOH-RNFRBKRXSA-N 0 0 194.238 0.438 10 0 ACAERN CCn1cc(-c2nc(CN)no2)cn1 306174248 487150995 /nfs/dbraw/zinc/15/09/95/487150995.db2.gz LYLNBKXGUDVPMS-UHFFFAOYSA-N 0 0 193.210 0.412 10 0 ACAERN CNC(=O)N[C@@H]1CCc2[nH]cnc2C1 685897404 487151109 /nfs/dbraw/zinc/15/11/09/487151109.db2.gz JCVABGWHOVIJSC-ZCFIWIBFSA-N 0 0 194.238 0.196 10 0 ACAERN CNC(=O)N[C@H]1CCc2[nH]cnc2C1 685897403 487151571 /nfs/dbraw/zinc/15/15/71/487151571.db2.gz JCVABGWHOVIJSC-LURJTMIESA-N 0 0 194.238 0.196 10 0 ACAERN C[C@H]1CN(Cc2nnnn2C)[C@H]1C 306221961 487151601 /nfs/dbraw/zinc/15/16/01/487151601.db2.gz WTDLXZQBTZYWPW-BQBZGAKWSA-N 0 0 181.243 0.050 10 0 ACAERN C[C@@H]1CN(Cc2nnnn2C)[C@@H]1C 306221963 487151817 /nfs/dbraw/zinc/15/18/17/487151817.db2.gz WTDLXZQBTZYWPW-RNFRBKRXSA-N 0 0 181.243 0.050 10 0 ACAERN C[C@H]1[C@H](C)CN1Cc1nnnn1C 306221964 487151937 /nfs/dbraw/zinc/15/19/37/487151937.db2.gz WTDLXZQBTZYWPW-RQJHMYQMSA-N 0 0 181.243 0.050 10 0 ACAERN CCc1nnc(N(C)CC)n1C 306214904 487152045 /nfs/dbraw/zinc/15/20/45/487152045.db2.gz XXWRARJIPJIKQB-UHFFFAOYSA-N 0 0 168.244 0.834 10 0 ACAERN C[C@@H]1CN(Cc2cn[nH]c2)CCC1=O 306259994 487152672 /nfs/dbraw/zinc/15/26/72/487152672.db2.gz ULVYMSPZFJUGNR-MRVPVSSYSA-N 0 0 193.250 0.821 10 0 ACAERN C[C@H]1CN(Cc2cn[nH]c2)CCC1=O 306259997 487152726 /nfs/dbraw/zinc/15/27/26/487152726.db2.gz ULVYMSPZFJUGNR-QMMMGPOBSA-N 0 0 193.250 0.821 10 0 ACAERN CSCCn1cnc(C)cc1=O 306337116 487153812 /nfs/dbraw/zinc/15/38/12/487153812.db2.gz HSMMQCODDQQSBL-UHFFFAOYSA-N 0 0 184.264 0.915 10 0 ACAERN CC1CN(C(=O)c2cnco2)C1 306330114 487153818 /nfs/dbraw/zinc/15/38/18/487153818.db2.gz CCZQKZZXWXLZCB-UHFFFAOYSA-N 0 0 166.180 0.767 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)N[C@H](C)CF 306334775 487153877 /nfs/dbraw/zinc/15/38/77/487153877.db2.gz GBSKTGPJVNVJIL-XLPZGREQSA-N 0 0 189.230 0.886 10 0 ACAERN Cn1nnnc1N[C@@H]1COCC1(C)C 306345229 487154331 /nfs/dbraw/zinc/15/43/31/487154331.db2.gz OCIDWKKANPSTGP-ZCFIWIBFSA-N 0 0 197.242 0.047 10 0 ACAERN Cn1nnnc1N[C@H]1COCC1(C)C 306345223 487154570 /nfs/dbraw/zinc/15/45/70/487154570.db2.gz OCIDWKKANPSTGP-LURJTMIESA-N 0 0 197.242 0.047 10 0 ACAERN C[C@@H](N[C@H]1CCNC1=O)c1ccoc1 306461042 487156848 /nfs/dbraw/zinc/15/68/48/487156848.db2.gz CSICKMWAUAIBKG-APPZFPTMSA-N 0 0 194.234 0.819 10 0 ACAERN C[C@H](N[C@H]1CCNC1=O)c1ccoc1 306461043 487157150 /nfs/dbraw/zinc/15/71/50/487157150.db2.gz CSICKMWAUAIBKG-CBAPKCEASA-N 0 0 194.234 0.819 10 0 ACAERN NC(=O)c1csc(NCCF)n1 306477181 487157536 /nfs/dbraw/zinc/15/75/36/487157536.db2.gz KFVYEYNSGMIECF-UHFFFAOYSA-N 0 0 189.215 0.623 10 0 ACAERN C[C@@H]1CC[C@H]1N1C(=O)CN(C)C1=O 306479941 487158264 /nfs/dbraw/zinc/15/82/64/487158264.db2.gz IITPLPZPSBHFDE-RNFRBKRXSA-N 0 0 182.223 0.679 10 0 ACAERN 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/nfs/dbraw/zinc/25/76/86/487257686.db2.gz ITHZABVLCDVYGN-PRJMDXOYSA-N 0 0 198.266 0.413 10 0 ACAERN CNC(=O)COCc1cc(C)no1 388616044 487260717 /nfs/dbraw/zinc/26/07/17/487260717.db2.gz FMZBGKUPODPSIZ-UHFFFAOYSA-N 0 0 184.195 0.246 10 0 ACAERN Cc1cnn(CC[N@@H+](C)[C@@H](C)CO)c1 388713345 487261021 /nfs/dbraw/zinc/26/10/21/487261021.db2.gz RWGKAZONGBNBFX-JTQLQIEISA-N 0 0 197.282 0.504 10 0 ACAERN c1nc(CNC[C@@H]2CCCO2)co1 388724669 487261067 /nfs/dbraw/zinc/26/10/67/487261067.db2.gz TWUVXKFBBWCVNT-VIFPVBQESA-N 0 0 182.223 0.943 10 0 ACAERN CO[C@@H](CNc1cccnn1)C1CC1 393251936 487265124 /nfs/dbraw/zinc/26/51/24/487265124.db2.gz IGMPPESZYYZFQA-VIFPVBQESA-N 0 0 193.250 0.735 10 0 ACAERN CO[C@H](CNc1cccnn1)C1CC1 393251934 487265757 /nfs/dbraw/zinc/26/57/57/487265757.db2.gz IGMPPESZYYZFQA-SECBINFHSA-N 0 0 193.250 0.735 10 0 ACAERN CCOCC(=O)NC1(C(F)F)CC1 393556489 487266730 /nfs/dbraw/zinc/26/67/30/487266730.db2.gz UDTLYKFBRXEYLY-UHFFFAOYSA-N 0 0 193.193 0.937 10 0 ACAERN C[C@@H](O)C(=O)NC[C@@H]1C[C@H]1C1CC1 393548450 487266844 /nfs/dbraw/zinc/26/68/44/487266844.db2.gz QXAOBJQBGUQSFE-YEPSODPASA-N 0 0 183.251 0.530 10 0 ACAERN CC[C@H](C)NC(=O)[C@@H](N)C(F)(F)F 393653241 487267238 /nfs/dbraw/zinc/26/72/38/487267238.db2.gz ADXAFHRKPNMCFK-CRCLSJGQSA-N 0 0 198.188 0.791 10 0 ACAERN CC[C@@H](C)NC(=O)[C@H](N)C(F)(F)F 393653243 487267267 /nfs/dbraw/zinc/26/72/67/487267267.db2.gz ADXAFHRKPNMCFK-UHNVWZDZSA-N 0 0 198.188 0.791 10 0 ACAERN CC[C@H](C)NC(=O)[C@H](N)C(F)(F)F 393653244 487267350 /nfs/dbraw/zinc/26/73/50/487267350.db2.gz ADXAFHRKPNMCFK-WHFBIAKZSA-N 0 0 198.188 0.791 10 0 ACAERN CC[C@@H](C)NC(=O)[C@@H](N)C(F)(F)F 393653242 487267545 /nfs/dbraw/zinc/26/75/45/487267545.db2.gz ADXAFHRKPNMCFK-RFZPGFLSSA-N 0 0 198.188 0.791 10 0 ACAERN CN(CCCO)C(=O)c1cc[nH]c1 393709169 487269185 /nfs/dbraw/zinc/26/91/85/487269185.db2.gz SBKHNJVCYNGUFR-UHFFFAOYSA-N 0 0 182.223 0.469 10 0 ACAERN CCN(C)C(=O)NCC1=CCOCC1 397852006 487280820 /nfs/dbraw/zinc/28/08/20/487280820.db2.gz ARFGUBQQGLPCLB-UHFFFAOYSA-N 0 0 198.266 0.994 10 0 ACAERN C[C@H](NCc1nnn(C)n1)[C@H]1C[C@H]1C 398149420 487283009 /nfs/dbraw/zinc/28/30/09/487283009.db2.gz CZPMQYWGWGFNCC-CSMHCCOUSA-N 0 0 195.270 0.344 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](C)NCc1nnn(C)n1 398149419 487283053 /nfs/dbraw/zinc/28/30/53/487283053.db2.gz CZPMQYWGWGFNCC-BWZBUEFSSA-N 0 0 195.270 0.344 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C)NCc1nnn(C)n1 398149423 487283226 /nfs/dbraw/zinc/28/32/26/487283226.db2.gz CZPMQYWGWGFNCC-PRJMDXOYSA-N 0 0 195.270 0.344 10 0 ACAERN C[C@H](NCc1nnn(C)n1)[C@@H]1C[C@H]1C 398149422 487283330 /nfs/dbraw/zinc/28/33/30/487283330.db2.gz CZPMQYWGWGFNCC-GJMOJQLCSA-N 0 0 195.270 0.344 10 0 ACAERN CCOC1(C)CN(C[C@@H](C)O)C1 398861064 487285757 /nfs/dbraw/zinc/28/57/57/487285757.db2.gz XVJYKDLGRJWLFV-MRVPVSSYSA-N 0 0 173.256 0.478 10 0 ACAERN CCOC1(C)CN(C[C@H](C)O)C1 398861065 487286340 /nfs/dbraw/zinc/28/63/40/487286340.db2.gz XVJYKDLGRJWLFV-QMMMGPOBSA-N 0 0 173.256 0.478 10 0 ACAERN CO[C@@H](Cn1cc(CO)nn1)C1CC1 400150742 487286836 /nfs/dbraw/zinc/28/68/36/487286836.db2.gz FMHBPIZKDSGSAA-VIFPVBQESA-N 0 0 197.238 0.195 10 0 ACAERN CO[C@H](Cn1cc(CO)nn1)C1CC1 400150740 487286942 /nfs/dbraw/zinc/28/69/42/487286942.db2.gz FMHBPIZKDSGSAA-SECBINFHSA-N 0 0 197.238 0.195 10 0 ACAERN Cc1cc(NCC2COC2)ncn1 528226739 487293638 /nfs/dbraw/zinc/29/36/38/487293638.db2.gz VIMMDTLYHPECAN-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN Cc1ccc(NCC2COC2)nn1 528227166 487293687 /nfs/dbraw/zinc/29/36/87/487293687.db2.gz JKDYAQQWLKSAFW-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN Cc1nnc(NCC2COC2)nc1C 528226764 487293714 /nfs/dbraw/zinc/29/37/14/487293714.db2.gz VSANADOQVZROCO-UHFFFAOYSA-N 0 0 194.238 0.547 10 0 ACAERN Cc1nnc(NCC2COC2)s1 528226419 487293720 /nfs/dbraw/zinc/29/37/20/487293720.db2.gz ROMPZFQCDPXHGN-UHFFFAOYSA-N 0 0 185.252 0.905 10 0 ACAERN Cc1nccc(NCC2COC2)n1 528226384 487293760 /nfs/dbraw/zinc/29/37/60/487293760.db2.gz QAWKNHNTAZIRKH-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN Fc1cnc(NCC2COC2)nc1 528224717 487293800 /nfs/dbraw/zinc/29/38/00/487293800.db2.gz CNKATLADMHOULP-UHFFFAOYSA-N 0 0 183.186 0.674 10 0 ACAERN CC(=O)NC(C)(C)c1cc(N)nn1C 584591021 487294357 /nfs/dbraw/zinc/29/43/57/487294357.db2.gz KVHYMHYZKRVJCI-UHFFFAOYSA-N 0 0 196.254 0.374 10 0 ACAERN Nc1nccc2c1COC2 584604146 487294650 /nfs/dbraw/zinc/29/46/50/487294650.db2.gz QMISWMSNIVFILG-UHFFFAOYSA-N 0 0 136.154 0.694 10 0 ACAERN CCc1cc(C(=O)OC)cnc1N 584607045 487294665 /nfs/dbraw/zinc/29/46/65/487294665.db2.gz WOAUYOAKEZMMAL-UHFFFAOYSA-N 0 0 180.207 1.013 10 0 ACAERN Nc1ccc(C(CCO)CCO)cn1 584615887 487294819 /nfs/dbraw/zinc/29/48/19/487294819.db2.gz SEBBUGZHFGGSMJ-UHFFFAOYSA-N 0 0 196.250 0.512 10 0 ACAERN O=S(=O)(c1ccccn1)[C@H]1CCO1 584622371 487295205 /nfs/dbraw/zinc/29/52/05/487295205.db2.gz PBLSUCZBTWEICR-QMMMGPOBSA-N 0 0 199.231 0.602 10 0 ACAERN Nc1ccc([C@H]2CCC(=O)NC2)cn1 584627455 487295321 /nfs/dbraw/zinc/29/53/21/487295321.db2.gz PTVYACJGWKCQHT-QMMMGPOBSA-N 0 0 191.234 0.657 10 0 ACAERN O=CNC(=O)c1ccccc1F 584625616 487295327 /nfs/dbraw/zinc/29/53/27/487295327.db2.gz UYOXMOWKDRPDRN-UHFFFAOYSA-N 0 0 167.139 0.712 10 0 ACAERN CN1C[C@@H](c2ccc(N)nc2)CC1=O 584629330 487295356 /nfs/dbraw/zinc/29/53/56/487295356.db2.gz DMSDVEFRNBFTQF-QMMMGPOBSA-N 0 0 191.234 0.610 10 0 ACAERN Cc1cc(-c2nccnc2N)on1 584628499 487295372 /nfs/dbraw/zinc/29/53/72/487295372.db2.gz LYZCQMVXWKHLTK-UHFFFAOYSA-N 0 0 176.179 1.022 10 0 ACAERN Nc1ccc(N2C[C@@H]3C[C@H](C2)O3)cn1 584628350 487295385 /nfs/dbraw/zinc/29/53/85/487295385.db2.gz KCUKMXGYWLDQDI-DTORHVGOSA-N 0 0 191.234 0.641 10 0 ACAERN CN1C[C@H](c2ccc(N)nc2)CC1=O 584629329 487295399 /nfs/dbraw/zinc/29/53/99/487295399.db2.gz DMSDVEFRNBFTQF-MRVPVSSYSA-N 0 0 191.234 0.610 10 0 ACAERN Nc1ccc([C@@H]2CCC(=O)NC2)cn1 584627454 487295424 /nfs/dbraw/zinc/29/54/24/487295424.db2.gz PTVYACJGWKCQHT-MRVPVSSYSA-N 0 0 191.234 0.657 10 0 ACAERN CCOC(=O)[C@]1(COC)CCCO1 584625582 487295445 /nfs/dbraw/zinc/29/54/45/487295445.db2.gz SCDSBCNUQYTUMU-SECBINFHSA-N 0 0 188.223 0.745 10 0 ACAERN CCOC(=O)[C@@]1(COC)CCCO1 584625585 487295500 /nfs/dbraw/zinc/29/55/00/487295500.db2.gz SCDSBCNUQYTUMU-VIFPVBQESA-N 0 0 188.223 0.745 10 0 ACAERN C[C@H]1[C@@H](O)[C@@H](C)[C@@H]2O[C@H]1[C@H]1O[C@@H]21 584631131 487295971 /nfs/dbraw/zinc/29/59/71/487295971.db2.gz HHWZGVFPTQFVNB-NBGZXCASSA-N 0 0 170.208 0.168 10 0 ACAERN Cn1c(N)[nH+]c(C(=O)[O-])c1C(C)(C)C 584883233 487296775 /nfs/dbraw/zinc/29/67/75/487296775.db2.gz JJQGULOGULHXGJ-UHFFFAOYSA-N 0 0 197.238 0.998 10 0 ACAERN CCc1c(C(=O)[O-])[nH+]c(N)n1C 584883317 487296798 /nfs/dbraw/zinc/29/67/98/487296798.db2.gz MJJGSWRDOVCAHG-UHFFFAOYSA-N 0 0 169.184 0.263 10 0 ACAERN CCCc1c(C(=O)[O-])[nH+]c(N)n1C 584883045 487296826 /nfs/dbraw/zinc/29/68/26/487296826.db2.gz FKKNNDMLEBIGFZ-UHFFFAOYSA-N 0 0 183.211 0.653 10 0 ACAERN Cn1c(N)[nH+]c(C(=O)[O-])c1C1CC1 584883269 487296841 /nfs/dbraw/zinc/29/68/41/487296841.db2.gz KCXDITHDKZIIRA-UHFFFAOYSA-N 0 0 181.195 0.578 10 0 ACAERN Cn1c(N)[nH+]c(C(=O)[O-])c1C(F)F 584883561 487296866 /nfs/dbraw/zinc/29/68/66/487296866.db2.gz UFNPFFWNESDCIT-UHFFFAOYSA-N 0 0 191.137 0.638 10 0 ACAERN Cn1c(N)[nH+]c(C(=O)[O-])c1C1(C)CC1 584883629 487296888 /nfs/dbraw/zinc/29/68/88/487296888.db2.gz XNTZYFOWSNJYJI-UHFFFAOYSA-N 0 0 195.222 0.752 10 0 ACAERN COC(=O)CCCn1c(=O)ccn1C 596286650 487300445 /nfs/dbraw/zinc/30/04/45/487300445.db2.gz VSOVSECEDYVYNO-UHFFFAOYSA-N 0 0 198.222 0.140 10 0 ACAERN CNC(=O)CC1CCN(OC)CC1 665939965 487317475 /nfs/dbraw/zinc/31/74/75/487317475.db2.gz XUCXLWJNYOTEAR-UHFFFAOYSA-N 0 0 186.255 0.396 10 0 ACAERN COC(=O)C1(COn2cccn2)CC1 596286667 487300386 /nfs/dbraw/zinc/30/03/86/487300386.db2.gz WCXQXLDASGWBOX-UHFFFAOYSA-N 0 0 196.206 0.265 10 0 ACAERN CSCCn1c(=O)ccn1C 596286603 487300419 /nfs/dbraw/zinc/30/04/19/487300419.db2.gz UCBYHYDNAMAKTI-UHFFFAOYSA-N 0 0 172.253 0.550 10 0 ACAERN C[C@@H]1C[C@@H]1CS(C)(=O)=O 605687587 487302188 /nfs/dbraw/zinc/30/21/88/487302188.db2.gz YIPGOBCZGONTBG-PHDIDXHHSA-N 0 0 148.227 0.687 10 0 ACAERN CCCn1nc(C)n(C)c1=O 606245330 487302257 /nfs/dbraw/zinc/30/22/57/487302257.db2.gz UCDVOKGBRLEXDY-UHFFFAOYSA-N 0 0 155.201 0.300 10 0 ACAERN CC(C)C(=O)N1CC=CCN1 606247013 487302262 /nfs/dbraw/zinc/30/22/62/487302262.db2.gz JXSSKYGZVGKUFK-UHFFFAOYSA-N 0 0 154.213 0.545 10 0 ACAERN C[C@@H]1C[C@H]1CS(C)(=O)=O 605687588 487302329 /nfs/dbraw/zinc/30/23/29/487302329.db2.gz YIPGOBCZGONTBG-RITPCOANSA-N 0 0 148.227 0.687 10 0 ACAERN C[C@H]1C[C@H]1CS(C)(=O)=O 605687589 487302335 /nfs/dbraw/zinc/30/23/35/487302335.db2.gz YIPGOBCZGONTBG-WDSKDSINSA-N 0 0 148.227 0.687 10 0 ACAERN C[C@H]1C[C@@H]1CS(C)(=O)=O 605687586 487302393 /nfs/dbraw/zinc/30/23/93/487302393.db2.gz YIPGOBCZGONTBG-NTSWFWBYSA-N 0 0 148.227 0.687 10 0 ACAERN CCC(=O)N1CC=CCN1 606243571 487302482 /nfs/dbraw/zinc/30/24/82/487302482.db2.gz RAOJMBTZCDKYTJ-UHFFFAOYSA-N 0 0 140.186 0.299 10 0 ACAERN Cc1nn(CC2CC2)c(=O)n1C 606250436 487302768 /nfs/dbraw/zinc/30/27/68/487302768.db2.gz KRLSCRQVSLWEKG-UHFFFAOYSA-N 0 0 167.212 0.300 10 0 ACAERN Cc1nn(CC(C)C)c(=O)n1C 606250029 487302827 /nfs/dbraw/zinc/30/28/27/487302827.db2.gz KBFNMSHHJSNKPP-UHFFFAOYSA-N 0 0 169.228 0.546 10 0 ACAERN O=C(NC1COC1)C1CC=CC1 606249124 487302868 /nfs/dbraw/zinc/30/28/68/487302868.db2.gz HSEZUAATTNABKY-UHFFFAOYSA-N 0 0 167.208 0.468 10 0 ACAERN c1cnn(C[C@@H]2COCCO2)c1 606250723 487302885 /nfs/dbraw/zinc/30/28/85/487302885.db2.gz CGPDUWQPYIJWFE-MRVPVSSYSA-N 0 0 168.196 0.299 10 0 ACAERN CC(C)(C)C(=O)N1CC=CCN1 606250917 487303024 /nfs/dbraw/zinc/30/30/24/487303024.db2.gz PPXLJHDWPMLENW-UHFFFAOYSA-N 0 0 168.240 0.936 10 0 ACAERN c1cnn(C[C@H]2COCCO2)c1 606250724 487303043 /nfs/dbraw/zinc/30/30/43/487303043.db2.gz CGPDUWQPYIJWFE-QMMMGPOBSA-N 0 0 168.196 0.299 10 0 ACAERN CC1=NN(CC(C)(C)O)C(=O)[C@@H]1C 606259309 487303375 /nfs/dbraw/zinc/30/33/75/487303375.db2.gz CPGOAFQPSBNGAD-ZCFIWIBFSA-N 0 0 184.239 0.612 10 0 ACAERN O=C(C1CC1)N1CC2(CCCO2)C1 606256506 487303443 /nfs/dbraw/zinc/30/34/43/487303443.db2.gz 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/nfs/dbraw/zinc/30/41/39/487304139.db2.gz HDHRFHAHZVJLHD-ZETCQYMHSA-N 0 0 192.222 0.085 10 0 ACAERN Cc1nccc(N[C@H]2CCNC2=O)n1 606263788 487304144 /nfs/dbraw/zinc/30/41/44/487304144.db2.gz XTZCPMUHEWKZTI-ZETCQYMHSA-N 0 0 192.222 0.085 10 0 ACAERN CS(=O)(=O)N1CCC12CCCC2 606261708 487304219 /nfs/dbraw/zinc/30/42/19/487304219.db2.gz ZJNWTXPSAAXOQD-UHFFFAOYSA-N 0 0 189.280 0.965 10 0 ACAERN Cc1ccnc(N[C@@H]2CCNC2=O)c1 606263585 487304228 /nfs/dbraw/zinc/30/42/28/487304228.db2.gz ZHXSLGGQVCWWJD-MRVPVSSYSA-N 0 0 191.234 0.690 10 0 ACAERN Cc1cnc(N[C@H]2CCNC2=O)nc1 606263601 487304286 /nfs/dbraw/zinc/30/42/86/487304286.db2.gz CGTMNYKWPPFSAH-ZETCQYMHSA-N 0 0 192.222 0.085 10 0 ACAERN Cc1cc(N[C@@H]2CCNC2=O)ncn1 606263667 487304062 /nfs/dbraw/zinc/30/40/62/487304062.db2.gz MLTUZTWDFGMMRE-SSDOTTSWSA-N 0 0 192.222 0.085 10 0 ACAERN Cc1cc(N[C@H]2CCNC2=O)ncn1 606263668 487304362 /nfs/dbraw/zinc/30/43/62/487304362.db2.gz MLTUZTWDFGMMRE-ZETCQYMHSA-N 0 0 192.222 0.085 10 0 ACAERN 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/nfs/dbraw/zinc/30/51/56/487305156.db2.gz MBMPGYUNYGVKRV-ZETCQYMHSA-N 0 0 195.197 0.521 10 0 ACAERN CC(C)c1nccnc1N1CC(O)C1 606266287 487305170 /nfs/dbraw/zinc/30/51/70/487305170.db2.gz HAKLAYUJURLFES-UHFFFAOYSA-N 0 0 193.250 0.781 10 0 ACAERN Cc1nccn1C[C@@H]1CCN(C)C1=O 606266648 487305174 /nfs/dbraw/zinc/30/51/74/487305174.db2.gz RZOPUDCMDYCVHS-VIFPVBQESA-N 0 0 193.250 0.670 10 0 ACAERN Cc1ccc(NC2CC(CO)C2)nn1 606266636 487305184 /nfs/dbraw/zinc/30/51/84/487305184.db2.gz RFYALDWOINSQAE-UHFFFAOYSA-N 0 0 193.250 0.968 10 0 ACAERN O=c1ccccn1C[C@@H]1COCCO1 606269989 487305099 /nfs/dbraw/zinc/30/50/99/487305099.db2.gz DYDPIERPBSWARM-SECBINFHSA-N 0 0 195.218 0.264 10 0 ACAERN C[C@@H]1CN(C(=O)N(C)C)C[C@@H](C)C1=O 606273403 487305470 /nfs/dbraw/zinc/30/54/70/487305470.db2.gz TZRSPGKSMZMPES-HTQZYQBOSA-N 0 0 198.266 0.825 10 0 ACAERN CO[C@@H](C)C(=O)Nc1nn(C)cc1C 606273074 487305493 /nfs/dbraw/zinc/30/54/93/487305493.db2.gz UXCUALHFQIFPGB-ZETCQYMHSA-N 0 0 197.238 0.702 10 0 ACAERN CC(C)(O)CN1N=C2CCC[C@@H]2C1=O 606271005 487305522 /nfs/dbraw/zinc/30/55/22/487305522.db2.gz QZHXGVTUJFIQFO-ZETCQYMHSA-N 0 0 196.250 0.756 10 0 ACAERN Cc1cc(C)n(C[C@@H]2COCCO2)n1 606271157 487305542 /nfs/dbraw/zinc/30/55/42/487305542.db2.gz LVVFNOXBFFLQQJ-SNVBAGLBSA-N 0 0 196.250 0.915 10 0 ACAERN CCNC(=O)N1C[C@@H](C)C(=O)[C@H](C)C1 606272913 487305545 /nfs/dbraw/zinc/30/55/45/487305545.db2.gz DVUBIHYFRGLJEL-HTQZYQBOSA-N 0 0 198.266 0.873 10 0 ACAERN CC(C)NC(=O)N1CC2(CCCO2)C1 606272860 487305556 /nfs/dbraw/zinc/30/55/56/487305556.db2.gz CFHONWXZZQHAMI-UHFFFAOYSA-N 0 0 198.266 0.969 10 0 ACAERN CO[C@H](C)C(=O)Nc1nn(C)cc1C 606273056 487305614 /nfs/dbraw/zinc/30/56/14/487305614.db2.gz UXCUALHFQIFPGB-SSDOTTSWSA-N 0 0 197.238 0.702 10 0 ACAERN Cc1cc(C)n(C[C@H]2COCCO2)n1 606271156 487305635 /nfs/dbraw/zinc/30/56/35/487305635.db2.gz LVVFNOXBFFLQQJ-JTQLQIEISA-N 0 0 196.250 0.915 10 0 ACAERN CNC(=O)N1CCO[C@](C)(C2CC2)C1 606273226 487305702 /nfs/dbraw/zinc/30/57/02/487305702.db2.gz 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/nfs/dbraw/zinc/30/82/37/487308237.db2.gz RISPGQNRVKFULJ-LURJTMIESA-N 0 0 183.211 0.509 10 0 ACAERN CC[C@H](Nc1cccnn1)C(=O)NC 622760301 487308250 /nfs/dbraw/zinc/30/82/50/487308250.db2.gz DIXINRKHHJJYPI-ZETCQYMHSA-N 0 0 194.238 0.413 10 0 ACAERN CC[C@@H](Nc1cccnn1)C(=O)NC 622760300 487308284 /nfs/dbraw/zinc/30/82/84/487308284.db2.gz DIXINRKHHJJYPI-SSDOTTSWSA-N 0 0 194.238 0.413 10 0 ACAERN CO[C@@H]1COC[C@@H]1Nc1cccnn1 622761196 487308318 /nfs/dbraw/zinc/30/83/18/487308318.db2.gz WCIHYGYKOHVCIC-JGVFFNPUSA-N 0 0 195.222 0.302 10 0 ACAERN CC[C@@H](O)CC(=O)Nc1cc[nH]n1 622333285 487308340 /nfs/dbraw/zinc/30/83/40/487308340.db2.gz RISPGQNRVKFULJ-ZCFIWIBFSA-N 0 0 183.211 0.509 10 0 ACAERN CNC(=O)N[C@H](CO)C1CCC1 642841216 487309519 /nfs/dbraw/zinc/30/95/19/487309519.db2.gz OYHYNUMJUOEYIC-SSDOTTSWSA-N 0 0 172.228 0.076 10 0 ACAERN CNC(=O)N[C@@H](CO)C1CCC1 642841218 487309757 /nfs/dbraw/zinc/30/97/57/487309757.db2.gz OYHYNUMJUOEYIC-ZETCQYMHSA-N 0 0 172.228 0.076 10 0 ACAERN CCNC(=O)NC1CC(CO)C1 642843393 487309860 /nfs/dbraw/zinc/30/98/60/487309860.db2.gz AVSGCBDASFFUDO-UHFFFAOYSA-N 0 0 172.228 0.076 10 0 ACAERN C[C@@H]1CN(C(=O)C(C)(C)O)[C@@H]1C 642863079 487310204 /nfs/dbraw/zinc/31/02/04/487310204.db2.gz NCXPBDZVLJEYMU-RNFRBKRXSA-N 0 0 171.240 0.624 10 0 ACAERN C[C@H]1CN(C(=O)C(C)(C)O)[C@@H]1C 642863078 487310221 /nfs/dbraw/zinc/31/02/21/487310221.db2.gz NCXPBDZVLJEYMU-NKWVEPMBSA-N 0 0 171.240 0.624 10 0 ACAERN C[C@H]1CN(C(=O)C(C)(C)O)[C@H]1C 642863077 487310228 /nfs/dbraw/zinc/31/02/28/487310228.db2.gz NCXPBDZVLJEYMU-BQBZGAKWSA-N 0 0 171.240 0.624 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)C(C)(C)O 642863080 487310284 /nfs/dbraw/zinc/31/02/84/487310284.db2.gz NCXPBDZVLJEYMU-RQJHMYQMSA-N 0 0 171.240 0.624 10 0 ACAERN CC(C)(O)C(=O)N[C@H]1CC12CC2 642875049 487311015 /nfs/dbraw/zinc/31/10/15/487311015.db2.gz HKBANNLZWWKPPJ-LURJTMIESA-N 0 0 169.224 0.426 10 0 ACAERN CC(C)(O)C(=O)N[C@@H]1CC12CC2 642875050 487311019 /nfs/dbraw/zinc/31/10/19/487311019.db2.gz HKBANNLZWWKPPJ-ZCFIWIBFSA-N 0 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/nfs/dbraw/zinc/31/62/41/487316241.db2.gz WDCUKFPMONVJQX-BRPSZJMVSA-N 0 0 181.235 0.405 10 0 ACAERN CO[C@@H]1CC[C@H](C(=O)N(C)C)C1 665938045 487316752 /nfs/dbraw/zinc/31/67/52/487316752.db2.gz BNZCBYWKNQVGOU-JGVFFNPUSA-N 0 0 171.240 0.890 10 0 ACAERN CC1[C@H](C(=O)N(C)C)[C@H]1C(=O)N(C)C 665938429 487316720 /nfs/dbraw/zinc/31/67/20/487316720.db2.gz JGPFFYILWFQVOP-YUMQZZPRSA-N 0 0 198.266 0.045 10 0 ACAERN CO[C@H](C(=O)N(C)C)C1CCC1 665938615 487316722 /nfs/dbraw/zinc/31/67/22/487316722.db2.gz OMBXBWRCCRVSIY-QMMMGPOBSA-N 0 0 171.240 0.890 10 0 ACAERN CN(C)C(=O)[C@]12C[C@H]1COC2(C)C 665938563 487316726 /nfs/dbraw/zinc/31/67/26/487316726.db2.gz NBCNJNDFCOUEDU-XVKPBYJWSA-N 0 0 183.251 0.890 10 0 ACAERN CNC(=O)C[C@H](C)n1ccc(C)n1 665938775 487316738 /nfs/dbraw/zinc/31/67/38/487316738.db2.gz BPYRZBDKFLGLLV-QMMMGPOBSA-N 0 0 181.239 0.889 10 0 ACAERN CO[C@H]1CC[C@H](C(=O)N(C)C)C1 665938048 487316742 /nfs/dbraw/zinc/31/67/42/487316742.db2.gz BNZCBYWKNQVGOU-YUMQZZPRSA-N 0 0 171.240 0.890 10 0 ACAERN CO[C@@H]1CC[C@@H](C(=O)N(C)C)C1 665938043 487316757 /nfs/dbraw/zinc/31/67/57/487316757.db2.gz BNZCBYWKNQVGOU-HTQZYQBOSA-N 0 0 171.240 0.890 10 0 ACAERN CNC(=O)c1onc2c1CCCC2 665938853 487316778 /nfs/dbraw/zinc/31/67/78/487316778.db2.gz SEMINVIUGLAWFX-UHFFFAOYSA-N 0 0 180.207 0.913 10 0 ACAERN CNC(=O)Cc1cc(C2CC2)no1 665938833 487316791 /nfs/dbraw/zinc/31/67/91/487316791.db2.gz RROBUXGLHOERFV-UHFFFAOYSA-N 0 0 180.207 0.841 10 0 ACAERN CO[C@H]1CC[C@@H](C(=O)N(C)C)C1 665938047 487316815 /nfs/dbraw/zinc/31/68/15/487316815.db2.gz BNZCBYWKNQVGOU-SFYZADRCSA-N 0 0 171.240 0.890 10 0 ACAERN CCc1ccc(CC(=O)NC)nc1 665938808 487316966 /nfs/dbraw/zinc/31/69/66/487316966.db2.gz CDKRETYWJXBWEV-UHFFFAOYSA-N 0 0 178.235 0.933 10 0 ACAERN CNC(=O)C[C@@H](C)n1ccc(C)n1 665938772 487316997 /nfs/dbraw/zinc/31/69/97/487316997.db2.gz BPYRZBDKFLGLLV-MRVPVSSYSA-N 0 0 181.239 0.889 10 0 ACAERN COCCCOCCC(=O)N(C)C 665938188 487317021 /nfs/dbraw/zinc/31/70/21/487317021.db2.gz FBCJOLRTXDLIMR-UHFFFAOYSA-N 0 0 189.255 0.518 10 0 ACAERN CO[C@@H](C(=O)N(C)C)C1CCC1 665938614 487317036 /nfs/dbraw/zinc/31/70/36/487317036.db2.gz OMBXBWRCCRVSIY-MRVPVSSYSA-N 0 0 171.240 0.890 10 0 ACAERN CNC(=O)CCc1cc(OC)no1 665938738 487317077 /nfs/dbraw/zinc/31/70/77/487317077.db2.gz BEHDNSUAXUBPRV-UHFFFAOYSA-N 0 0 184.195 0.362 10 0 ACAERN CN(C)C(=O)[C@@]12C[C@@H]1COC2(C)C 665938560 487317092 /nfs/dbraw/zinc/31/70/92/487317092.db2.gz NBCNJNDFCOUEDU-GMSGAONNSA-N 0 0 183.251 0.890 10 0 ACAERN CNC(=O)C[C@H](C)[C@@H]1CCCO1 665939908 487317446 /nfs/dbraw/zinc/31/74/46/487317446.db2.gz WYOOKCWVPIMUEQ-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)[C@@H]1CC[C@H](OC)C1 665939142 487317449 /nfs/dbraw/zinc/31/74/49/487317449.db2.gz GOIBXGOAZGXOCK-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN CCOC1(C(=O)NC)CCC1 665939613 487317450 /nfs/dbraw/zinc/31/74/50/487317450.db2.gz PHKWKFYGDQQNNH-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN CNC(=O)[C@H](OC)C1CCCC1 665939365 487317461 /nfs/dbraw/zinc/31/74/61/487317461.db2.gz KJBFLSDMYMRRTI-MRVPVSSYSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)C[C@H](C)[C@H]1CCCO1 665939906 487317466 /nfs/dbraw/zinc/31/74/66/487317466.db2.gz WYOOKCWVPIMUEQ-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)C[C@@H](C)[C@H]1CCCO1 665939905 487317499 /nfs/dbraw/zinc/31/74/99/487317499.db2.gz WYOOKCWVPIMUEQ-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)[C@@H]1CC[C@@H](OC)C1 665939141 487317509 /nfs/dbraw/zinc/31/75/09/487317509.db2.gz GOIBXGOAZGXOCK-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN CO[C@H](C(=O)N(C)C)[C@@H]1CCOC1 665938903 487317515 /nfs/dbraw/zinc/31/75/15/487317515.db2.gz SYDVNPOVDPIPSU-SFYZADRCSA-N 0 0 187.239 0.126 10 0 ACAERN CNC(=O)[C@H]1CC[C@@H](OC)C1 665939140 487317517 /nfs/dbraw/zinc/31/75/17/487317517.db2.gz GOIBXGOAZGXOCK-NKWVEPMBSA-N 0 0 157.213 0.548 10 0 ACAERN CN(C)C(=O)c1nnn(C(C)(C)C)n1 665939275 487317521 /nfs/dbraw/zinc/31/75/21/487317521.db2.gz ZPSTVUXZFKLIKJ-UHFFFAOYSA-N 0 0 197.242 0.130 10 0 ACAERN CO[C@H](C(=O)N(C)C)[C@H]1CCOC1 665938904 487317576 /nfs/dbraw/zinc/31/75/76/487317576.db2.gz SYDVNPOVDPIPSU-YUMQZZPRSA-N 0 0 187.239 0.126 10 0 ACAERN CNC(=O)[C@@H](OC)C1CCCC1 665939366 487317580 /nfs/dbraw/zinc/31/75/80/487317580.db2.gz KJBFLSDMYMRRTI-QMMMGPOBSA-N 0 0 171.240 0.938 10 0 ACAERN CO[C@@H](C(=O)N(C)C)[C@H]1CCOC1 665938901 487317608 /nfs/dbraw/zinc/31/76/08/487317608.db2.gz SYDVNPOVDPIPSU-JGVFFNPUSA-N 0 0 187.239 0.126 10 0 ACAERN CNC(=O)C[C@@H](C)[C@@H]1CCCO1 665939907 487317646 /nfs/dbraw/zinc/31/76/46/487317646.db2.gz WYOOKCWVPIMUEQ-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)[C@H]1CC[C@H](OC)C1 665939136 487317661 /nfs/dbraw/zinc/31/76/61/487317661.db2.gz GOIBXGOAZGXOCK-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CNC(=O)[C@@]12C[C@@H]1COC2(C)C 665939225 487317669 /nfs/dbraw/zinc/31/76/69/487317669.db2.gz IGAGSJIJEGQXRU-HZGVNTEJSA-N 0 0 169.224 0.548 10 0 ACAERN CO[C@@H](C(=O)N(C)C)[C@@H]1CCOC1 665938892 487317717 /nfs/dbraw/zinc/31/77/17/487317717.db2.gz SYDVNPOVDPIPSU-HTQZYQBOSA-N 0 0 187.239 0.126 10 0 ACAERN CNC(=O)[C@]12C[C@H]1COC2(C)C 665939230 487317733 /nfs/dbraw/zinc/31/77/33/487317733.db2.gz IGAGSJIJEGQXRU-RCOVLWMOSA-N 0 0 169.224 0.548 10 0 ACAERN NC(=O)CNC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 665962373 487318681 /nfs/dbraw/zinc/31/86/81/487318681.db2.gz FZPZZXNEAWUKOT-PRJMDXOYSA-N 0 0 196.250 0.024 10 0 ACAERN CC1(C)CC[C@H]1C(=O)NCC(N)=O 665961121 487318812 /nfs/dbraw/zinc/31/88/12/487318812.db2.gz BINIMYYFXRGWTN-LURJTMIESA-N 0 0 184.239 0.024 10 0 ACAERN CC1(C)CC[C@@H]1C(=O)NCC(N)=O 665961122 487318861 /nfs/dbraw/zinc/31/88/61/487318861.db2.gz BINIMYYFXRGWTN-ZCFIWIBFSA-N 0 0 184.239 0.024 10 0 ACAERN NC(=O)CNC(=O)[C@@H]1CCC[C@H]2C[C@H]21 665962375 487318874 /nfs/dbraw/zinc/31/88/74/487318874.db2.gz FZPZZXNEAWUKOT-XLPZGREQSA-N 0 0 196.250 0.024 10 0 ACAERN CCN(C(=O)[C@@H]1[C@H]2COC[C@H]21)C1CC1 665970937 487319051 /nfs/dbraw/zinc/31/90/51/487319051.db2.gz IPGZOVNTXLFJFW-MYJAWHEDSA-N 0 0 195.262 0.890 10 0 ACAERN CC(C)N(C)C(=O)[C@@H]1[C@H]2COC[C@H]21 666038907 487319308 /nfs/dbraw/zinc/31/93/08/487319308.db2.gz GICRRFJNMZJFHZ-BRPSZJMVSA-N 0 0 183.251 0.746 10 0 ACAERN CC(C)N(C)C(=O)Cc1cnnn1C 666039300 487319342 /nfs/dbraw/zinc/31/93/42/487319342.db2.gz RVBSLMREKXBVCC-UHFFFAOYSA-N 0 0 196.254 0.224 10 0 ACAERN C[C@@H](O)CN1CC(C)(F)C1 666145220 487321898 /nfs/dbraw/zinc/32/18/98/487321898.db2.gz FLKXFXCUQZXNPP-ZCFIWIBFSA-N 0 0 147.193 0.411 10 0 ACAERN C[C@H](O)CN1CC(C)(F)C1 666145219 487322024 /nfs/dbraw/zinc/32/20/24/487322024.db2.gz FLKXFXCUQZXNPP-LURJTMIESA-N 0 0 147.193 0.411 10 0 ACAERN CCN(C)C(=O)c1ccn(COC)n1 666178044 487322414 /nfs/dbraw/zinc/32/24/14/487322414.db2.gz IAZKWCRZLKJSRV-UHFFFAOYSA-N 0 0 197.238 0.579 10 0 ACAERN Cn1nccc1CNC(=O)CCCF 666176676 487322565 /nfs/dbraw/zinc/32/25/65/487322565.db2.gz CXTCMFKXZQNZLK-UHFFFAOYSA-N 0 0 199.229 0.786 10 0 ACAERN CCN(C)C(=O)[C@@H]1[C@H]2COC[C@H]21 666178742 487322701 /nfs/dbraw/zinc/32/27/01/487322701.db2.gz QACBYZJSGSDQIM-JIGDXULJSA-N 0 0 169.224 0.357 10 0 ACAERN CCN(C)C(=O)Cc1nnc(C)s1 666178028 487322826 /nfs/dbraw/zinc/32/28/26/487322826.db2.gz HRLCERCERYMYOV-UHFFFAOYSA-N 0 0 199.279 0.867 10 0 ACAERN CC1(C)CC[C@@H]1C(=O)NCCCO 666186801 487322984 /nfs/dbraw/zinc/32/29/84/487322984.db2.gz DSOMMAFTPXZSNX-MRVPVSSYSA-N 0 0 185.267 0.921 10 0 ACAERN CN(CCO)C(=O)[C@@H]1CCC1(C)C 666186122 487323004 /nfs/dbraw/zinc/32/30/04/487323004.db2.gz VUEGCFJLXNSDLR-QMMMGPOBSA-N 0 0 185.267 0.873 10 0 ACAERN CN(CCO)C(=O)[C@@H]1CCC[C@H]2C[C@H]21 666185573 487323027 /nfs/dbraw/zinc/32/30/27/487323027.db2.gz RCYVYKBEMGVRAO-IVZWLZJFSA-N 0 0 197.278 0.873 10 0 ACAERN CN(CCO)C(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 666185572 487323083 /nfs/dbraw/zinc/32/30/83/487323083.db2.gz RCYVYKBEMGVRAO-BBBLOLIVSA-N 0 0 197.278 0.873 10 0 ACAERN CC(C)CN(C)C(=O)[C@@H]1[C@H]2COC[C@H]21 666181172 487323254 /nfs/dbraw/zinc/32/32/54/487323254.db2.gz QJYCGDOLZDTCJC-MYJAWHEDSA-N 0 0 197.278 0.993 10 0 ACAERN CC1(C)CC[C@H]1C(=O)NCCCO 666186802 487323327 /nfs/dbraw/zinc/32/33/27/487323327.db2.gz DSOMMAFTPXZSNX-QMMMGPOBSA-N 0 0 185.267 0.921 10 0 ACAERN CN(CCO)C(=O)[C@H]1CCC1(C)C 666186117 487323335 /nfs/dbraw/zinc/32/33/35/487323335.db2.gz VUEGCFJLXNSDLR-MRVPVSSYSA-N 0 0 185.267 0.873 10 0 ACAERN CN(CCO)C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 666187893 487323704 /nfs/dbraw/zinc/32/37/04/487323704.db2.gz SKWCMLGVXDBJQV-BRPSZJMVSA-N 0 0 183.251 0.483 10 0 ACAERN O=C(NCCCO)[C@@H]1CCC[C@H]2C[C@H]21 666187711 487323799 /nfs/dbraw/zinc/32/37/99/487323799.db2.gz PTQRWHUJCKECRY-IVZWLZJFSA-N 0 0 197.278 0.921 10 0 ACAERN O=C(NCCCO)[C@@H]1C[C@@H]2C[C@@H]2C1 666187980 487323828 /nfs/dbraw/zinc/32/38/28/487323828.db2.gz VWDWREQTTZCKIS-BRPSZJMVSA-N 0 0 183.251 0.531 10 0 ACAERN O=C(NCCCO)[C@@H]1CCC[C@@H]2C[C@@H]21 666187710 487323832 /nfs/dbraw/zinc/32/38/32/487323832.db2.gz PTQRWHUJCKECRY-BBBLOLIVSA-N 0 0 197.278 0.921 10 0 ACAERN CCN(CCO)C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 666189826 487323928 /nfs/dbraw/zinc/32/39/28/487323928.db2.gz UBWCMZDGQBBFOJ-MYJAWHEDSA-N 0 0 197.278 0.873 10 0 ACAERN C[C@H](CO)NC(=O)[C@H]1CCC1(C)C 666195882 487324358 /nfs/dbraw/zinc/32/43/58/487324358.db2.gz FDQNTUQPTXAWMX-HTQZYQBOSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@H](CO)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 666196262 487324387 /nfs/dbraw/zinc/32/43/87/487324387.db2.gz KJCPEBMNODVZEX-HXFLIBJXSA-N 0 0 183.251 0.530 10 0 ACAERN C[C@H](CO)NC(=O)[C@@H]1CCC1(C)C 666195884 487324614 /nfs/dbraw/zinc/32/46/14/487324614.db2.gz FDQNTUQPTXAWMX-SFYZADRCSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 666195622 487324675 /nfs/dbraw/zinc/32/46/75/487324675.db2.gz QMVOZZCIUDRPLH-KYXWUPHJSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@H](CO)NC(=O)[C@@H]1CCC[C@H]2C[C@H]21 666195624 487324517 /nfs/dbraw/zinc/32/45/17/487324517.db2.gz QMVOZZCIUDRPLH-UTINFBMNSA-N 0 0 197.278 0.920 10 0 ACAERN CCn1[nH]c(C)nc1=NCC1(F)CC1 666238640 487325648 /nfs/dbraw/zinc/32/56/48/487325648.db2.gz VZEIZCHZANBSMI-UHFFFAOYSA-N 0 0 198.245 0.942 10 0 ACAERN CN(C(=O)[C@@H]1[C@H]2COC[C@H]21)C1CC1 666267380 487326313 /nfs/dbraw/zinc/32/63/13/487326313.db2.gz ZYCPHOMNEWVMIU-BRPSZJMVSA-N 0 0 181.235 0.500 10 0 ACAERN O=C(NCC1CCC1)[C@@H]1[C@H]2COC[C@H]21 666290504 487326474 /nfs/dbraw/zinc/32/64/74/487326474.db2.gz MTCUDVBFGORRNV-MYJAWHEDSA-N 0 0 195.262 0.795 10 0 ACAERN Cc1cc(CN2CC(F)C2)nn1C 666356113 487327325 /nfs/dbraw/zinc/32/73/25/487327325.db2.gz KZIVSMXZVPVNOA-UHFFFAOYSA-N 0 0 183.230 0.882 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)[C@@H]1[C@H]2COC[C@H]21 666404171 487328536 /nfs/dbraw/zinc/32/85/36/487328536.db2.gz APQPUUYUOIHANU-RXKWGBCNSA-N 0 0 195.262 0.651 10 0 ACAERN CN(CC(N)=O)C(=O)[C@H]1CCC1(C)C 666407456 487328539 /nfs/dbraw/zinc/32/85/39/487328539.db2.gz GETLNJYXELZQMC-SSDOTTSWSA-N 0 0 198.266 0.366 10 0 ACAERN CN(CC(N)=O)C(=O)[C@@H]1CCC1(C)C 666407457 487328751 /nfs/dbraw/zinc/32/87/51/487328751.db2.gz GETLNJYXELZQMC-ZETCQYMHSA-N 0 0 198.266 0.366 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)[C@@H]1[C@H]2COC[C@H]21 666404173 487328943 /nfs/dbraw/zinc/32/89/43/487328943.db2.gz APQPUUYUOIHANU-VFCFLDTKSA-N 0 0 195.262 0.651 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)[C@@H]1[C@H]2COC[C@H]21 666404172 487329015 /nfs/dbraw/zinc/32/90/15/487329015.db2.gz APQPUUYUOIHANU-SQXHDICFSA-N 0 0 195.262 0.651 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)[C@@H]1[C@H]2COC[C@H]21 666404170 487329051 /nfs/dbraw/zinc/32/90/51/487329051.db2.gz APQPUUYUOIHANU-KGDYZURWSA-N 0 0 195.262 0.651 10 0 ACAERN CCOCCNC(=O)[C@@H]1[C@H]2COC[C@H]21 666619717 487330830 /nfs/dbraw/zinc/33/08/30/487330830.db2.gz DTQFNXDGOUCVQD-BRPSZJMVSA-N 0 0 199.250 0.032 10 0 ACAERN O=C(Nc1nc[nH]n1)[C@@H]1C[C@@H]2C[C@@H]2C1 666725586 487333352 /nfs/dbraw/zinc/33/33/52/487333352.db2.gz LRRNVQFKNQGDAK-ZMONIFLSSA-N 0 0 192.222 0.789 10 0 ACAERN CN(CC1CC1)C(=O)[C@@H]1[C@H]2COC[C@H]21 666751714 487335289 /nfs/dbraw/zinc/33/52/89/487335289.db2.gz JUFLWSLTWOTVBN-MYJAWHEDSA-N 0 0 195.262 0.747 10 0 ACAERN COC[C@H](C)CNCC(F)(F)CN 666866180 487342972 /nfs/dbraw/zinc/34/29/72/487342972.db2.gz JZTGBAFDTOKXHN-SSDOTTSWSA-N 0 0 196.241 0.453 10 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669247486 487371187 /nfs/dbraw/zinc/37/11/87/487371187.db2.gz VXUMLMMHEPZREA-MYJAWHEDSA-N 0 0 195.262 0.890 10 0 ACAERN CC1(C)CC[C@@H]1C(=O)NCCC(N)=O 669112290 487371230 /nfs/dbraw/zinc/37/12/30/487371230.db2.gz OFYCGCVGRVOFGM-SSDOTTSWSA-N 0 0 198.266 0.414 10 0 ACAERN CC1(C)CC[C@H]1C(=O)NCCC(N)=O 669112291 487371284 /nfs/dbraw/zinc/37/12/84/487371284.db2.gz OFYCGCVGRVOFGM-ZETCQYMHSA-N 0 0 198.266 0.414 10 0 ACAERN CN(CCCO)C(=O)Nc1ccon1 669432264 487373406 /nfs/dbraw/zinc/37/34/06/487373406.db2.gz RWZGHFCGHUMMAW-UHFFFAOYSA-N 0 0 199.210 0.521 10 0 ACAERN C[C@H]([NH2+][C@H]1CC[C@@H]2C[C@H]12)c1nnn[n-]1 306976462 1441423821 /nfs/dbraw/zinc/42/38/21/1441423821.db2.gz AIKLKVRUWDRPPU-YWIQKCBGSA-N 0 0 193.254 0.649 10 0 ACAERN C[C@]([NH3+])(CC1CCCC1)c1nnn[n-]1 689752092 1441425297 /nfs/dbraw/zinc/42/52/97/1441425297.db2.gz KLMVNNZESLTIQB-VIFPVBQESA-N 0 0 195.270 0.954 10 0 ACAERN CC(C)[NH2+][C@H](c1nnn[n-]1)C(C)C 84448114 1441425379 /nfs/dbraw/zinc/42/53/79/1441425379.db2.gz GZSYQOWYIKKWRT-ZETCQYMHSA-N 0 0 183.259 0.895 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@H]1C[C@@H]1C1CC1 698888739 1441464967 /nfs/dbraw/zinc/46/49/67/1441464967.db2.gz ULOUAVOMMOXGNE-RNFRBKRXSA-N 0 0 179.227 0.132 10 0 ACAERN CCC[C@H](C[NH2+]C)c1nnn[n-]1 258689517 1441487485 /nfs/dbraw/zinc/48/74/85/1441487485.db2.gz WXXFSECXVCLMHZ-ZCFIWIBFSA-N 0 0 169.232 0.303 10 0 ACAERN CCC(CC)[N@H+](C)Cc1nnn[n-]1 95284939 1441521845 /nfs/dbraw/zinc/52/18/45/1441521845.db2.gz RIKUSTJYFJCVSZ-UHFFFAOYSA-N 0 0 183.259 0.820 10 0 ACAERN [NH3+]C[C@@H](c1nnn[n-]1)C1CCCC1 36143313 1441536644 /nfs/dbraw/zinc/53/66/44/1441536644.db2.gz IRGUQCXZQYDFIB-SSDOTTSWSA-N 0 0 181.243 0.432 10 0 ACAERN CC[C@H]([NH2+]Cc1nnn[n-]1)C1CC1 83056160 1441548027 /nfs/dbraw/zinc/54/80/27/1441548027.db2.gz YBZYJUUFFNPBCV-ZETCQYMHSA-N 0 0 181.243 0.478 10 0 ACAERN CC1([C@](C)([NH3+])c2nnn[n-]2)CC1 87366768 1441560544 /nfs/dbraw/zinc/56/05/44/1441560544.db2.gz LRDJBRFSLZUAJG-SSDOTTSWSA-N 0 0 167.216 0.174 10 0 ACAERN C[C@H](c1nnn[n-]1)[N@H+](C)CCC1CC1 685973951 1441570519 /nfs/dbraw/zinc/57/05/19/1441570519.db2.gz VECFGTSJFILKII-SSDOTTSWSA-N 0 0 195.270 0.993 10 0 ACAERN CC1(C)CC[C@H]([NH2+]Cc2nnn[n-]2)C1 87771532 1441580211 /nfs/dbraw/zinc/58/02/11/1441580211.db2.gz AOAJTQQMDHIDJT-ZETCQYMHSA-N 0 0 195.270 0.868 10 0 ACAERN CCCC1(C[NH2+]Cc2nnn[n-]2)CC1 687541109 1441621471 /nfs/dbraw/zinc/62/14/71/1441621471.db2.gz MRLHVYFRSURTDL-UHFFFAOYSA-N 0 0 195.270 0.870 10 0 ACAERN C([NH2+][C@H]1C[C@H]2CC[C@@H]1C2)c1nnn[n-]1 44929159 1441630375 /nfs/dbraw/zinc/63/03/75/1441630375.db2.gz CWABLMPOIPZWFY-RNJXMRFFSA-N 0 0 193.254 0.478 10 0 ACAERN CC[C@@H](C)C[NH2+][C@H](C)c1nnn[n-]1 44924556 1441647381 /nfs/dbraw/zinc/64/73/81/1441647381.db2.gz PCXNWCYYQAQQDJ-RNFRBKRXSA-N 0 0 183.259 0.896 10 0 ACAERN [NH2+]=c1nn[n-]n1CC[C@@H]1CCCS1 642870797 1441671540 /nfs/dbraw/zinc/67/15/40/1441671540.db2.gz BCVPZSJDYBBECV-LURJTMIESA-N 0 0 199.283 0.371 10 0 ACAERN C[C@@H]1CCCCC[C@]1([NH3+])c1nnn[n-]1 709180539 1441691200 /nfs/dbraw/zinc/69/12/00/1441691200.db2.gz JCXJZKBGFJLITR-VXNVDRBHSA-N 0 0 195.270 0.954 10 0 ACAERN C[N@@H+]1CCC[C@H](Nc2nnn[n-]2)CC1 953028991 1441698214 /nfs/dbraw/zinc/69/82/14/1441698214.db2.gz IZVBDXFDCFCTNG-ZETCQYMHSA-N 0 0 196.258 0.096 10 0 ACAERN CC1([C@@](C)([NH3+])c2nnn[n-]2)CC1 87366769 1441700062 /nfs/dbraw/zinc/70/00/62/1441700062.db2.gz LRDJBRFSLZUAJG-ZETCQYMHSA-N 0 0 167.216 0.174 10 0 ACAERN C[NH+](C)C1(CNc2nnn[n-]2)CCC1 693705111 1441716468 /nfs/dbraw/zinc/71/64/68/1441716468.db2.gz VRUGHDOGELMCAB-UHFFFAOYSA-N 0 0 196.258 0.096 10 0 ACAERN CCC[C@@H]1COC[C@H]1n1[n-]nnc1=[NH2+] 829438409 1441720127 /nfs/dbraw/zinc/72/01/27/1441720127.db2.gz UMWCMXYYCIMLAD-RNFRBKRXSA-N 0 0 197.242 0.073 10 0 ACAERN CC[C@@H](C(C)C)[C@H](C[NH3+])c1nnn[n-]1 140930465 1441728005 /nfs/dbraw/zinc/72/80/05/1441728005.db2.gz KIFVSEVHVKMXAH-YUMQZZPRSA-N 0 0 197.286 0.924 10 0 ACAERN COC(C)(C)C[C@@](C)([NH3+])c1nnn[n-]1 40396992 1441736126 /nfs/dbraw/zinc/73/61/26/1441736126.db2.gz RVJFIGDFDXCHTM-MRVPVSSYSA-N 0 0 199.258 0.189 10 0 ACAERN CC1(C)CC[C@@]([NH3+])(c2nnn[n-]2)C1 87773439 1441752429 /nfs/dbraw/zinc/75/24/29/1441752429.db2.gz IUPJBCMFYOSXMK-QMMMGPOBSA-N 0 0 181.243 0.564 10 0 ACAERN Cn1[n-]nnc1=[NH+]C[C@]12CCC[C@H]1C2 822098641 1441753251 /nfs/dbraw/zinc/75/32/51/1441753251.db2.gz FUDOTSXJASQGOL-IONNQARKSA-N 0 0 193.254 0.234 10 0 ACAERN [NH2+]=c1nn[n-]n1C1CCC2(CC1)CC2 695746793 1441757918 /nfs/dbraw/zinc/75/79/18/1441757918.db2.gz QRKREZUTWPLTNK-UHFFFAOYSA-N 0 0 193.254 0.981 10 0 ACAERN CCC1(c2nnn[n-]2)CC[NH2+]CC1 95162960 1441792209 /nfs/dbraw/zinc/79/22/09/1441792209.db2.gz YWWOICZKRIKWKF-UHFFFAOYSA-N 0 0 181.243 0.231 10 0 ACAERN C[C@H]([NH2+]C[C@@]1(C)C[C@@H]1C)c1nnn[n-]1 714621753 1441798668 /nfs/dbraw/zinc/79/86/68/1441798668.db2.gz KUGKQFHKMJMNDB-ACLDMZEESA-N 0 0 195.270 0.896 10 0 ACAERN [NH2+]=c1nn[n-]n1CCCOC1CCC1 717261671 1441804868 /nfs/dbraw/zinc/80/48/68/1441804868.db2.gz IHIXVAWQFATDJW-UHFFFAOYSA-N 0 0 197.242 0.045 10 0 ACAERN CCC[N@@H+]1CC[C@H](Nc2nnn[n-]2)C1 693660502 1441812325 /nfs/dbraw/zinc/81/23/25/1441812325.db2.gz TXIMWSZCLIEXRN-ZETCQYMHSA-N 0 0 196.258 0.096 10 0 ACAERN CC[C@H]1CCc2nc(N)nn2C1 757131679 582458465 /nfs/dbraw/zinc/45/84/65/582458465.db2.gz OUPKIHOZPGKHEV-LURJTMIESA-N 0 0 166.228 0.833 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1CC12CC(O)C2 888957707 582456135 /nfs/dbraw/zinc/45/61/35/582456135.db2.gz YUKDOEJSZOTDRN-UYGVVSCESA-N 0 0 195.262 0.672 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CC12CC(O)C2 888957706 582456157 /nfs/dbraw/zinc/45/61/57/582456157.db2.gz YUKDOEJSZOTDRN-BBCGNMDUSA-N 0 0 195.262 0.672 10 0 ACAERN NC(=S)c1nc(CCO)cs1 757120656 582457427 /nfs/dbraw/zinc/45/74/27/582457427.db2.gz DSRDUBPWNRSLJN-UHFFFAOYSA-N 0 0 188.277 0.312 10 0 ACAERN O=c1nc(CCO)[nH]c2sccc12 757120694 582457208 /nfs/dbraw/zinc/45/72/08/582457208.db2.gz FGMPDEUUCIPIGD-UHFFFAOYSA-N 0 0 196.231 0.932 10 0 ACAERN CCc1cnccc1C(=O)OCCO 200931116 582457374 /nfs/dbraw/zinc/45/73/74/582457374.db2.gz UCAAHKAAAXBXKR-UHFFFAOYSA-N 0 0 195.218 0.793 10 0 ACAERN O=S1(=O)C=Cc2cccc(CO)c21 757124094 582457669 /nfs/dbraw/zinc/45/76/69/582457669.db2.gz BUQAKVMDEQEYIV-UHFFFAOYSA-N 0 0 196.227 0.937 10 0 ACAERN CCN(CC)CC(F)(F)C(N)=O 757122827 582458005 /nfs/dbraw/zinc/45/80/05/582458005.db2.gz XIVPOWIDDBJQKJ-UHFFFAOYSA-N 0 0 180.198 0.449 10 0 ACAERN CCC(CC)NCC(F)(F)C(N)=O 757122826 582458008 /nfs/dbraw/zinc/45/80/08/582458008.db2.gz XHVUUGLGRKFHAP-UHFFFAOYSA-N 0 0 194.225 0.885 10 0 ACAERN Nc1nc2c(Cl)cc(CO)cn2n1 757127009 582458189 /nfs/dbraw/zinc/45/81/89/582458189.db2.gz BMBPZBYNCFYWOI-UHFFFAOYSA-N 0 0 198.613 0.457 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=S)NCCF 757130145 582458222 /nfs/dbraw/zinc/45/82/22/582458222.db2.gz LUIJFFAPCQJZGP-RITPCOANSA-N 0 0 194.275 0.189 10 0 ACAERN C[C@H](NC(=S)NCCF)[C@@H](C)O 757130129 582458282 /nfs/dbraw/zinc/45/82/82/582458282.db2.gz LUIJFFAPCQJZGP-NTSWFWBYSA-N 0 0 194.275 0.189 10 0 ACAERN Nc1nc2n(n1)C[C@@H](F)CC2 757131172 582458298 /nfs/dbraw/zinc/45/82/98/582458298.db2.gz OHMXQSLOZWFVMV-BYPYZUCNSA-N 0 0 156.164 0.145 10 0 ACAERN COCC1N=NC(=S)N1CCF 757130975 582458299 /nfs/dbraw/zinc/45/82/99/582458299.db2.gz NFWFYQLKBUFTFB-UHFFFAOYSA-N 0 0 191.231 0.683 10 0 ACAERN C[C@H](CCO)NC(=S)NCCF 757129660 582458338 /nfs/dbraw/zinc/45/83/38/582458338.db2.gz IULOQYVAUUVXRZ-ZCFIWIBFSA-N 0 0 194.275 0.191 10 0 ACAERN CC[C@H]1NC(=S)N(CCF)C1=O 757128579 582458349 /nfs/dbraw/zinc/45/83/49/582458349.db2.gz GINLCZWQAQTURX-RXMQYKEDSA-N 0 0 190.243 0.451 10 0 ACAERN CN(C)[C@@H]1CCCn2nc(N)nc21 757126779 582458377 /nfs/dbraw/zinc/45/83/77/582458377.db2.gz AZLSBXRJQJUKJR-ZCFIWIBFSA-N 0 0 181.243 0.257 10 0 ACAERN FCCNC(=S)NCC(F)F 757126660 582458388 /nfs/dbraw/zinc/45/83/88/582458388.db2.gz AJLSMNSRNDKHSC-UHFFFAOYSA-N 0 0 186.202 0.685 10 0 ACAERN CC[C@@H]1CCc2nc(N)nn2C1 757131685 582458403 /nfs/dbraw/zinc/45/84/03/582458403.db2.gz OUPKIHOZPGKHEV-ZCFIWIBFSA-N 0 0 166.228 0.833 10 0 ACAERN COCC(=O)c1nc(CO)cs1 757126364 582458487 /nfs/dbraw/zinc/45/84/87/582458487.db2.gz WGSAJKUSGLLNFF-UHFFFAOYSA-N 0 0 187.220 0.465 10 0 ACAERN OCCCCNC(=S)NCCF 757132361 582458491 /nfs/dbraw/zinc/45/84/91/582458491.db2.gz PPVKGSFOCZTKPK-UHFFFAOYSA-N 0 0 194.275 0.193 10 0 ACAERN CN(C)[C@H]1CCCn2nc(N)nc21 757126758 582458536 /nfs/dbraw/zinc/45/85/36/582458536.db2.gz AZLSBXRJQJUKJR-LURJTMIESA-N 0 0 181.243 0.257 10 0 ACAERN CC(C)(O)CNC(=S)NCCF 757131156 582458604 /nfs/dbraw/zinc/45/86/04/582458604.db2.gz OFCNCPCOZQHLNA-UHFFFAOYSA-N 0 0 194.275 0.191 10 0 ACAERN CC[C@@H]1NC(=S)N(CCF)C1=O 757128594 582458599 /nfs/dbraw/zinc/45/85/99/582458599.db2.gz GINLCZWQAQTURX-YFKPBYRVSA-N 0 0 190.243 0.451 10 0 ACAERN C[C@H](O)[C@H](C)NC(=S)NCCF 757130149 582458629 /nfs/dbraw/zinc/45/86/29/582458629.db2.gz LUIJFFAPCQJZGP-WDSKDSINSA-N 0 0 194.275 0.189 10 0 ACAERN Nc1nc2n(n1)C[C@H](F)CC2 757131176 582458630 /nfs/dbraw/zinc/45/86/30/582458630.db2.gz OHMXQSLOZWFVMV-SCSAIBSYSA-N 0 0 156.164 0.145 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=S)NCCF 757130142 582458632 /nfs/dbraw/zinc/45/86/32/582458632.db2.gz LUIJFFAPCQJZGP-PHDIDXHHSA-N 0 0 194.275 0.189 10 0 ACAERN CCNc1cnn(CCOCCO)c1 757130736 582458645 /nfs/dbraw/zinc/45/86/45/582458645.db2.gz MIYAAWVQYGNADH-UHFFFAOYSA-N 0 0 199.254 0.324 10 0 ACAERN C[C@@H](CCO)NC(=S)NCCF 757129658 582458737 /nfs/dbraw/zinc/45/87/37/582458737.db2.gz IULOQYVAUUVXRZ-LURJTMIESA-N 0 0 194.275 0.191 10 0 ACAERN Nc1nc2c(N)cc(Cl)cn2n1 757126800 582458749 /nfs/dbraw/zinc/45/87/49/582458749.db2.gz BDBOMYGFKQWQDQ-UHFFFAOYSA-N 0 0 183.602 0.547 10 0 ACAERN C[C@@H]1NC(=S)N(CCF)C1=O 757132893 582458897 /nfs/dbraw/zinc/45/88/97/582458897.db2.gz READEFFGWVQGJV-BYPYZUCNSA-N 0 0 176.216 0.061 10 0 ACAERN CC[C@H](CO)NC(=S)NCCF 757133846 582458903 /nfs/dbraw/zinc/45/89/03/582458903.db2.gz VTXAWRYAGKBPFX-ZCFIWIBFSA-N 0 0 194.275 0.191 10 0 ACAERN COC[C@@H](O)c1ncc(C=O)s1 757133856 582458989 /nfs/dbraw/zinc/45/89/89/582458989.db2.gz WWEBNYGQMISENE-ZCFIWIBFSA-N 0 0 187.220 0.635 10 0 ACAERN COCCc1ccn2nc(N)nc2c1 757133580 582459006 /nfs/dbraw/zinc/45/90/06/582459006.db2.gz SZFXMAIMIFVRSX-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN CC[C@@H](CO)NC(=S)NCCF 757133843 582459036 /nfs/dbraw/zinc/45/90/36/582459036.db2.gz VTXAWRYAGKBPFX-LURJTMIESA-N 0 0 194.275 0.191 10 0 ACAERN Cc1ccc(C(N)=O)nc1F 757133956 582459057 /nfs/dbraw/zinc/45/90/57/582459057.db2.gz KDZSGTLBRHZVCA-UHFFFAOYSA-N 0 0 154.144 0.628 10 0 ACAERN Nc1nc2n(n1)CC[C@@H](C1CC1)C2 757134524 582459081 /nfs/dbraw/zinc/45/90/81/582459081.db2.gz XVRZBGNJKLLUHW-SSDOTTSWSA-N 0 0 178.239 0.833 10 0 ACAERN Cc1ccc2n[nH]nc2c1CO 757133019 582459113 /nfs/dbraw/zinc/45/91/13/582459113.db2.gz SQDQJKGASMAUSG-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN Cc1ccc2n[nH]nc2c1C(N)=O 757135006 582459286 /nfs/dbraw/zinc/45/92/86/582459286.db2.gz XUZBSAOFTYLTBH-UHFFFAOYSA-N 0 0 176.179 0.365 10 0 ACAERN COC[C@H](O)c1ncc(C=O)s1 757133852 582459363 /nfs/dbraw/zinc/45/93/63/582459363.db2.gz WWEBNYGQMISENE-LURJTMIESA-N 0 0 187.220 0.635 10 0 ACAERN C[C@H]1NC(=S)N(CCF)C1=O 757132914 582459476 /nfs/dbraw/zinc/45/94/76/582459476.db2.gz READEFFGWVQGJV-SCSAIBSYSA-N 0 0 176.216 0.061 10 0 ACAERN Nc1nc2n(n1)CC[C@H](C1CC1)C2 757134537 582459518 /nfs/dbraw/zinc/45/95/18/582459518.db2.gz XVRZBGNJKLLUHW-ZETCQYMHSA-N 0 0 178.239 0.833 10 0 ACAERN CCc1c(CO)nnn1C1CC1 757137079 582459604 /nfs/dbraw/zinc/45/96/04/582459604.db2.gz JBNRCNDPKYWTTQ-UHFFFAOYSA-N 0 0 167.212 0.668 10 0 ACAERN C[C@@H](CO)COC(=O)c1cccnn1 860263712 582459624 /nfs/dbraw/zinc/45/96/24/582459624.db2.gz AAJGVNIFLZAQBK-ZETCQYMHSA-N 0 0 196.206 0.262 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NCC[C@@H](O)C1CC1 890721023 582459716 /nfs/dbraw/zinc/45/97/16/582459716.db2.gz VXWGABKNKCXXHR-UJNFCWOMSA-N 0 0 197.278 0.920 10 0 ACAERN Cn1nnc(CO)c1C1CCOCC1 757137852 582459733 /nfs/dbraw/zinc/45/97/33/582459733.db2.gz OIGKSEMIPMSYME-UHFFFAOYSA-N 0 0 197.238 0.201 10 0 ACAERN CCC(=O)NCc1cnc(C)nc1N 238211143 582459743 /nfs/dbraw/zinc/45/97/43/582459743.db2.gz GOTQKGKIGALSOV-UHFFFAOYSA-N 0 0 194.238 0.393 10 0 ACAERN CNC(=O)Nc1nnc(OC)s1 238352333 582459783 /nfs/dbraw/zinc/45/97/83/582459783.db2.gz RYMKRUFWNXRRMD-UHFFFAOYSA-N 0 0 188.212 0.298 10 0 ACAERN OCc1nnn(C2CC2)c1C1CC1 757136269 582459825 /nfs/dbraw/zinc/45/98/25/582459825.db2.gz DRXOMPLMSQJJLT-UHFFFAOYSA-N 0 0 179.223 0.983 10 0 ACAERN Cn1nnc(CO)c1C1CCCC1 757137633 582459874 /nfs/dbraw/zinc/45/98/74/582459874.db2.gz LNHIVDBDUPJKRI-UHFFFAOYSA-N 0 0 181.239 0.965 10 0 ACAERN C[C@H](CO)COC(=O)c1cccnn1 860263711 582459887 /nfs/dbraw/zinc/45/98/87/582459887.db2.gz AAJGVNIFLZAQBK-SSDOTTSWSA-N 0 0 196.206 0.262 10 0 ACAERN CCC1(CC)COC[C@@H](CO)O1 757137553 582460045 /nfs/dbraw/zinc/46/00/45/582460045.db2.gz KWZURGYDIHQOJP-MRVPVSSYSA-N 0 0 174.240 0.953 10 0 ACAERN CCn1nnc(CO)c1C(F)F 757136295 582460049 /nfs/dbraw/zinc/46/00/49/582460049.db2.gz FCYVIVNUBPWFOR-UHFFFAOYSA-N 0 0 177.154 0.728 10 0 ACAERN CCC1(CC)COC[C@H](CO)O1 757137570 582460080 /nfs/dbraw/zinc/46/00/80/582460080.db2.gz KWZURGYDIHQOJP-QMMMGPOBSA-N 0 0 174.240 0.953 10 0 ACAERN CCC1(CC)CC[NH2+][C@H](C(=O)[O-])O1 757138237 582460687 /nfs/dbraw/zinc/46/06/87/582460687.db2.gz AVPUQUAAYSLUQY-ZETCQYMHSA-N 0 0 187.239 0.966 10 0 ACAERN CCC[C@@H]1C[C@H]1Nc1nnn[n-]1 693727834 1441848738 /nfs/dbraw/zinc/84/87/38/1441848738.db2.gz SXEMMBNUNUQQKW-PHDIDXHHSA-N 0 0 167.216 0.800 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NCC[C@H](O)C1CC1 890721022 582460118 /nfs/dbraw/zinc/46/01/18/582460118.db2.gz VXWGABKNKCXXHR-HGNGGELXSA-N 0 0 197.278 0.920 10 0 ACAERN Cn1nnc(CO)c1-c1ccccn1 757136288 582460129 /nfs/dbraw/zinc/46/01/29/582460129.db2.gz DYWHABRZJXVDGL-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN OC[C@@H]1COCC2(CCC2)O1 757136824 582460200 /nfs/dbraw/zinc/46/02/00/582460200.db2.gz HIBCDLJGRJXEIV-SSDOTTSWSA-N 0 0 158.197 0.317 10 0 ACAERN C1C[C@H]2CNC3(COC3)O[C@@H]2C1 757138100 582460698 /nfs/dbraw/zinc/46/06/98/582460698.db2.gz AQBPQUNIEMUBSU-JGVFFNPUSA-N 0 0 169.224 0.501 10 0 ACAERN [NH3+][C@@H]1C[C@@H](C(=O)[O-])Cc2n[nH]cc21 757138446 582460718 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173.212 0.574 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)N[C@@]12COC[C@@H]1C2 888998550 582466821 /nfs/dbraw/zinc/46/68/21/582466821.db2.gz ZDSPOVYSQIVPLB-JIOCBJNQSA-N 0 0 196.250 0.483 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])[C@@H]1CCSC1 757153141 582466869 /nfs/dbraw/zinc/46/68/69/582466869.db2.gz QROXKPGRXIJKAE-HTRCEHHLSA-N 0 0 189.280 0.932 10 0 ACAERN C[C@@H]1CC(C)(C)O[C@H](C(=O)[O-])[NH2+]1 757152472 582466912 /nfs/dbraw/zinc/46/69/12/582466912.db2.gz SNAHJVKOPFRLFM-PHDIDXHHSA-N 0 0 173.212 0.574 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])[C@H]1CCSC1 757153148 582466966 /nfs/dbraw/zinc/46/69/66/582466966.db2.gz QROXKPGRXIJKAE-POYBYMJQSA-N 0 0 189.280 0.932 10 0 ACAERN CC(C)=CC(=O)N1CC[C@@H]1C(N)=O 757152057 582466981 /nfs/dbraw/zinc/46/69/81/582466981.db2.gz YQRLGRYFHSHKFR-SSDOTTSWSA-N 0 0 182.223 0.039 10 0 ACAERN CC[C@@H]1NC2(CCO1)COC2 757151550 582467077 /nfs/dbraw/zinc/46/70/77/582467077.db2.gz SSPGGBZYSJISDL-SSDOTTSWSA-N 0 0 157.213 0.501 10 0 ACAERN CC[C@H]1NC2(CCO1)COC2 757151556 582467112 /nfs/dbraw/zinc/46/71/12/582467112.db2.gz SSPGGBZYSJISDL-ZETCQYMHSA-N 0 0 157.213 0.501 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])[C@H]1CCSC1 757153152 582467131 /nfs/dbraw/zinc/46/71/31/582467131.db2.gz QROXKPGRXIJKAE-XPUUQOCRSA-N 0 0 189.280 0.932 10 0 ACAERN C1CC2(C1)CCNC1(CNC1)O2 757153599 582467376 /nfs/dbraw/zinc/46/73/76/582467376.db2.gz YDOJTRIWEYQQIV-UHFFFAOYSA-N 0 0 168.240 0.219 10 0 ACAERN CC[C@@H](C)C(=O)CN1CC[C@@H]1C(N)=O 757153487 582467491 /nfs/dbraw/zinc/46/74/91/582467491.db2.gz TZWRSNJOSVFVPZ-HTQZYQBOSA-N 0 0 198.266 0.161 10 0 ACAERN CC[C@@H](C)C(=O)CN1CC[C@H]1C(N)=O 757153490 582467500 /nfs/dbraw/zinc/46/75/00/582467500.db2.gz TZWRSNJOSVFVPZ-SFYZADRCSA-N 0 0 198.266 0.161 10 0 ACAERN C1COC[C@]2(C1)NC1(CCO2)COC1 757153905 582467512 /nfs/dbraw/zinc/46/75/12/582467512.db2.gz ZXVJQXIJZWVUDC-SNVBAGLBSA-N 0 0 199.250 0.272 10 0 ACAERN CC(C)[C@H]1CNC2(COC2)OC1 757153742 582467598 /nfs/dbraw/zinc/46/75/98/582467598.db2.gz XDZCQDSLXKXHLX-QMMMGPOBSA-N 0 0 171.240 0.605 10 0 ACAERN C1COC[C@@]2(C1)NC1(CCO2)COC1 757153902 582467611 /nfs/dbraw/zinc/46/76/11/582467611.db2.gz ZXVJQXIJZWVUDC-JTQLQIEISA-N 0 0 199.250 0.272 10 0 ACAERN CC[C@H](C)C(=O)CN1CC[C@H]1C(N)=O 757153495 582467697 /nfs/dbraw/zinc/46/76/97/582467697.db2.gz TZWRSNJOSVFVPZ-YUMQZZPRSA-N 0 0 198.266 0.161 10 0 ACAERN CCC[C@@H]1CCNC2(COC2)O1 757153325 582467753 /nfs/dbraw/zinc/46/77/53/582467753.db2.gz URTWXTKKOAWJQT-MRVPVSSYSA-N 0 0 171.240 0.892 10 0 ACAERN CC(C)(C)[C@H]1C[NH2+][C@H](C(=O)[O-])OC1 757153264 582467764 /nfs/dbraw/zinc/46/77/64/582467764.db2.gz UNGALQDIUWGGCF-BQBZGAKWSA-N 0 0 187.239 0.679 10 0 ACAERN CC(C)[C@@H]1CNC2(COC2)OC1 757153726 582467769 /nfs/dbraw/zinc/46/77/69/582467769.db2.gz XDZCQDSLXKXHLX-MRVPVSSYSA-N 0 0 171.240 0.605 10 0 ACAERN CCC[C@H]1CCNC2(COC2)O1 757153326 582467832 /nfs/dbraw/zinc/46/78/32/582467832.db2.gz URTWXTKKOAWJQT-QMMMGPOBSA-N 0 0 171.240 0.892 10 0 ACAERN CC[C@H](C)C(=O)CN1CC[C@@H]1C(N)=O 757153488 582467892 /nfs/dbraw/zinc/46/78/92/582467892.db2.gz TZWRSNJOSVFVPZ-JGVFFNPUSA-N 0 0 198.266 0.161 10 0 ACAERN CC[C@H](C)NC(=O)N1CC[C@@H]1C(N)=O 757160194 582468045 /nfs/dbraw/zinc/46/80/45/582468045.db2.gz RAOCMNHVKHUMNO-NKWVEPMBSA-N 0 0 199.254 0.054 10 0 ACAERN CC[C@H](C)NC(=O)N1CC[C@H]1C(N)=O 757160192 582468049 /nfs/dbraw/zinc/46/80/49/582468049.db2.gz RAOCMNHVKHUMNO-BQBZGAKWSA-N 0 0 199.254 0.054 10 0 ACAERN CC[C@@H](C)NC(=O)N1CC[C@H]1C(N)=O 757160198 582468127 /nfs/dbraw/zinc/46/81/27/582468127.db2.gz RAOCMNHVKHUMNO-RQJHMYQMSA-N 0 0 199.254 0.054 10 0 ACAERN CC[C@@H](C)NC(=O)N1CC[C@@H]1C(N)=O 757160196 582468309 /nfs/dbraw/zinc/46/83/09/582468309.db2.gz RAOCMNHVKHUMNO-RNFRBKRXSA-N 0 0 199.254 0.054 10 0 ACAERN C[C@H](O)C(=O)N[C@@H]1CC=CC[C@H]1C 890767856 582468511 /nfs/dbraw/zinc/46/85/11/582468511.db2.gz XXLHOJHYOPYTSI-HRDYMLBCSA-N 0 0 183.251 0.838 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1CC=CC[C@H]1C 890767858 582468571 /nfs/dbraw/zinc/46/85/71/582468571.db2.gz XXLHOJHYOPYTSI-IWSPIJDZSA-N 0 0 183.251 0.838 10 0 ACAERN O=Cc1c(F)cncc1-n1cncn1 757164146 582468747 /nfs/dbraw/zinc/46/87/47/582468747.db2.gz MCAXSQMRLBAQJX-UHFFFAOYSA-N 0 0 192.153 0.614 10 0 ACAERN C[C@H](C1CCOCC1)n1[nH]cnc1=N 757165755 582468795 /nfs/dbraw/zinc/46/87/95/582468795.db2.gz LREQUTWTORITOD-SSDOTTSWSA-N 0 0 196.254 0.678 10 0 ACAERN C[C@@H](C1CCOCC1)n1[nH]cnc1=N 757165758 582468965 /nfs/dbraw/zinc/46/89/65/582468965.db2.gz LREQUTWTORITOD-ZETCQYMHSA-N 0 0 196.254 0.678 10 0 ACAERN O=Cc1ncccc1-n1cncn1 757164199 582468979 /nfs/dbraw/zinc/46/89/79/582468979.db2.gz PXFFTPVAKOYTQG-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN CN(CCC(N)=O)C(=O)/C=C\C1CC1 804743359 582469023 /nfs/dbraw/zinc/46/90/23/582469023.db2.gz GAPCLNDCVQKNFW-PLNGDYQASA-N 0 0 196.250 0.286 10 0 ACAERN CN(CCC(N)=O)C(=O)[C@@H]1CC1(C)C 804743453 582469043 /nfs/dbraw/zinc/46/90/43/582469043.db2.gz HVITTZBALSTBEL-ZETCQYMHSA-N 0 0 198.266 0.366 10 0 ACAERN CN(CCC(N)=O)C(=O)/C=C/C1CC1 804743360 582469134 /nfs/dbraw/zinc/46/91/34/582469134.db2.gz GAPCLNDCVQKNFW-SNAWJCMRSA-N 0 0 196.250 0.286 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@H]1COC(=O)N1 804854898 582475438 /nfs/dbraw/zinc/47/54/38/582475438.db2.gz KPKFWCRTVJUCRP-DSYKOEDSSA-N 0 0 198.222 0.010 10 0 ACAERN C[C@@H]1CC=CC[C@H]1NC(=O)CC(N)=O 890769437 582469651 /nfs/dbraw/zinc/46/96/51/582469651.db2.gz VIOAOKBRLLTNEM-HTQZYQBOSA-N 0 0 196.250 0.333 10 0 ACAERN Cn1cncc1-c1n[nH]cc1N 757170490 582469894 /nfs/dbraw/zinc/46/98/94/582469894.db2.gz IGVAHNCPVZUEII-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN Nc1c(OCCCO)cc[nH]c1=O 757169126 582470021 /nfs/dbraw/zinc/47/00/21/582470021.db2.gz IZJYEFAIGMMQGI-UHFFFAOYSA-N 0 0 184.195 0.131 10 0 ACAERN Cn1nccc1-c1n[nH]cc1N 757170978 582470026 /nfs/dbraw/zinc/47/00/26/582470026.db2.gz MDCTZAPKYGBRKP-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN O=C([O-])c1cn[nH]c1[C@H]1CCC[NH2+]1 757170460 582470437 /nfs/dbraw/zinc/47/04/37/582470437.db2.gz GUAIPMKEVWWYTN-ZCFIWIBFSA-N 0 0 181.195 0.532 10 0 ACAERN O=C([O-])c1cn[nH]c1[C@@H]1CCC[NH2+]1 757170459 582470506 /nfs/dbraw/zinc/47/05/06/582470506.db2.gz GUAIPMKEVWWYTN-LURJTMIESA-N 0 0 181.195 0.532 10 0 ACAERN CO[C@H](C)[C@H]([NH3+])[C@H](C)C(=O)[O-] 757171436 582470589 /nfs/dbraw/zinc/47/05/89/582470589.db2.gz DBKDVGMMWMEVFW-KVQBGUIXSA-N 0 0 161.201 0.069 10 0 ACAERN CC1([C@H]([NH3+])[C@@H](F)C(=O)[O-])CC1 757171513 582470595 /nfs/dbraw/zinc/47/05/95/582470595.db2.gz FBNPAWAEFNNKOG-RFZPGFLSSA-N 0 0 161.176 0.537 10 0 ACAERN CSC[C@](C)([NH3+])CCC(=O)[O-] 757171593 582470607 /nfs/dbraw/zinc/47/06/07/582470607.db2.gz GSJFEOXPYBHLSN-SSDOTTSWSA-N 0 0 177.269 0.932 10 0 ACAERN [NH3+][C@@H](CC1CC1)[C@@H](F)C(=O)[O-] 757171742 582470623 /nfs/dbraw/zinc/47/06/23/582470623.db2.gz IUNXESVZWHCUPM-NTSWFWBYSA-N 0 0 161.176 0.537 10 0 ACAERN CC1([C@H]([NH3+])[C@H](F)C(=O)[O-])CC1 757171506 582470631 /nfs/dbraw/zinc/47/06/31/582470631.db2.gz FBNPAWAEFNNKOG-CRCLSJGQSA-N 0 0 161.176 0.537 10 0 ACAERN CO[C@H](C)[C@@H]([NH3+])[C@@H](C)C(=O)[O-] 757171437 582470641 /nfs/dbraw/zinc/47/06/41/582470641.db2.gz DBKDVGMMWMEVFW-PBXRRBTRSA-N 0 0 161.201 0.069 10 0 ACAERN CO[C@H](C)[C@H]([NH3+])[C@@H](C)C(=O)[O-] 757171433 582470643 /nfs/dbraw/zinc/47/06/43/582470643.db2.gz DBKDVGMMWMEVFW-HSUXUTPPSA-N 0 0 161.201 0.069 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])C1CC1 757171533 582470648 /nfs/dbraw/zinc/47/06/48/582470648.db2.gz FNUPJBMSDVVWNF-INEUFUBQSA-N 0 0 143.186 0.444 10 0 ACAERN CC[C@H](C(=O)[O-])C1([NH3+])CCC1 757171646 582470650 /nfs/dbraw/zinc/47/06/50/582470650.db2.gz HKYIBXXEZPVEHD-ZCFIWIBFSA-N 0 0 157.213 0.979 10 0 ACAERN C[C@H](C(=O)[O-])C1([NH3+])CCC1 757172317 582470654 /nfs/dbraw/zinc/47/06/54/582470654.db2.gz LFGPTWCRTRAABN-RXMQYKEDSA-N 0 0 143.186 0.589 10 0 ACAERN CC[C@@](C)([NH3+])[C@@H](C)C(=O)[O-] 757172194 582470668 /nfs/dbraw/zinc/47/06/68/582470668.db2.gz JEMHZGDHLBFFOJ-CAHLUQPWSA-N 0 0 145.202 0.835 10 0 ACAERN CSC[C@@](C)([NH3+])CCC(=O)[O-] 757171596 582470670 /nfs/dbraw/zinc/47/06/70/582470670.db2.gz GSJFEOXPYBHLSN-ZETCQYMHSA-N 0 0 177.269 0.932 10 0 ACAERN [NH3+][C@H](C1CCC1)[C@@H](F)C(=O)[O-] 757171386 582470677 /nfs/dbraw/zinc/47/06/77/582470677.db2.gz BMQIMSOUJJSNMR-PHDIDXHHSA-N 0 0 161.176 0.537 10 0 ACAERN CC[C@H](C(=O)[O-])[C@H]([NH3+])C1CC1 757171449 582470679 /nfs/dbraw/zinc/47/06/79/582470679.db2.gz DUEVPMRENRQHHZ-NKWVEPMBSA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)c1cccn2nc(N)cc12 757169462 582470683 /nfs/dbraw/zinc/47/06/83/582470683.db2.gz MSOKOGUEUDPXJS-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN O=C([O-])c1cn[nH]c1[C@H]1CC[NH2+]1 757171122 582470707 /nfs/dbraw/zinc/47/07/07/582470707.db2.gz PZMSOSBEEBRURB-RXMQYKEDSA-N 0 0 167.168 0.142 10 0 ACAERN [NH3+][C@H](CCCOC1CCC1)C(=O)[O-] 757171735 582470720 /nfs/dbraw/zinc/47/07/20/582470720.db2.gz IRMSCXWFNITIMP-MRVPVSSYSA-N 0 0 187.239 0.748 10 0 ACAERN [NH3+][C@@H](C1CC1)[C@@H](F)C(=O)[O-] 757172240 582470723 /nfs/dbraw/zinc/47/07/23/582470723.db2.gz JWCDGSCHGFTQSV-UHNVWZDZSA-N 0 0 147.149 0.146 10 0 ACAERN CC[C@@H](C(=O)[O-])[C@@H]([NH3+])C1CC1 757171474 582470725 /nfs/dbraw/zinc/47/07/25/582470725.db2.gz DUEVPMRENRQHHZ-RQJHMYQMSA-N 0 0 157.213 0.835 10 0 ACAERN [NH3+][C@H](CC1CC1)[C@H](F)C(=O)[O-] 757171762 582470746 /nfs/dbraw/zinc/47/07/46/582470746.db2.gz IUNXESVZWHCUPM-RITPCOANSA-N 0 0 161.176 0.537 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])C1(C)CC1 757171349 582470777 /nfs/dbraw/zinc/47/07/77/582470777.db2.gz AXXBIEMYKUWOKT-PHDIDXHHSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])C1CC1 757171541 582470781 /nfs/dbraw/zinc/47/07/81/582470781.db2.gz FNUPJBMSDVVWNF-NJGYIYPDSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])C1CC1 757171560 582470785 /nfs/dbraw/zinc/47/07/85/582470785.db2.gz FNUPJBMSDVVWNF-XINAWCOVSA-N 0 0 143.186 0.444 10 0 ACAERN Nc1c[nH]nc1-c1ncc[nH]1 757171691 582470787 /nfs/dbraw/zinc/47/07/87/582470787.db2.gz VGEHHXHDGOCORG-UHFFFAOYSA-N 0 0 149.157 0.382 10 0 ACAERN CC[C@@H](C(=O)[O-])[C@H]([NH3+])C1CC1 757171462 582470791 /nfs/dbraw/zinc/47/07/91/582470791.db2.gz DUEVPMRENRQHHZ-RNFRBKRXSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H](C(=O)[O-])C1([NH3+])CSC1 757171429 582470802 /nfs/dbraw/zinc/47/08/02/582470802.db2.gz CJLGVWXYHOTRBZ-SCSAIBSYSA-N 0 0 161.226 0.151 10 0 ACAERN [NH3+][C@@H](C1CC1)[C@H](F)C(=O)[O-] 757172241 582470828 /nfs/dbraw/zinc/47/08/28/582470828.db2.gz JWCDGSCHGFTQSV-WHFBIAKZSA-N 0 0 147.149 0.146 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])C1(C)CC1 757171353 582470841 /nfs/dbraw/zinc/47/08/41/582470841.db2.gz AXXBIEMYKUWOKT-RITPCOANSA-N 0 0 157.213 0.835 10 0 ACAERN CC1([C@@H]([NH3+])[C@H](F)C(=O)[O-])CC1 757171521 582470854 /nfs/dbraw/zinc/47/08/54/582470854.db2.gz FBNPAWAEFNNKOG-WHFBIAKZSA-N 0 0 161.176 0.537 10 0 ACAERN CC[C@](C)([NH3+])[C@H](C)C(=O)[O-] 757172206 582470861 /nfs/dbraw/zinc/47/08/61/582470861.db2.gz JEMHZGDHLBFFOJ-VDTYLAMSSA-N 0 0 145.202 0.835 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])C1(C)CC1 757171357 582470868 /nfs/dbraw/zinc/47/08/68/582470868.db2.gz AXXBIEMYKUWOKT-WDSKDSINSA-N 0 0 157.213 0.835 10 0 ACAERN [NH3+][C@H](C1CC1)[C@H](F)C(=O)[O-] 757172220 582470898 /nfs/dbraw/zinc/47/08/98/582470898.db2.gz JWCDGSCHGFTQSV-CRCLSJGQSA-N 0 0 147.149 0.146 10 0 ACAERN C[C@H](C(=O)[O-])[C@](C)([NH3+])C1CC1 757172176 582470902 /nfs/dbraw/zinc/47/09/02/582470902.db2.gz JDGNUTDCVUCHMC-XRGYYRRGSA-N 0 0 157.213 0.835 10 0 ACAERN CSC[C@](C)([NH3+])[C@H](C)C(=O)[O-] 757172112 582470905 /nfs/dbraw/zinc/47/09/05/582470905.db2.gz JADCWJBEYJBITJ-VDTYLAMSSA-N 0 0 177.269 0.788 10 0 ACAERN CC[C@@H](C(=O)[O-])C1([NH3+])CCC1 757171641 582470910 /nfs/dbraw/zinc/47/09/10/582470910.db2.gz HKYIBXXEZPVEHD-LURJTMIESA-N 0 0 157.213 0.979 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])C1CC1 757171548 582470922 /nfs/dbraw/zinc/47/09/22/582470922.db2.gz FNUPJBMSDVVWNF-UJURSFKZSA-N 0 0 143.186 0.444 10 0 ACAERN CC[C@@](C)([NH3+])[C@H](C)C(=O)[O-] 757172198 582470927 /nfs/dbraw/zinc/47/09/27/582470927.db2.gz JEMHZGDHLBFFOJ-IYSWYEEDSA-N 0 0 145.202 0.835 10 0 ACAERN CO[C@H](C)[C@@H]([NH3+])[C@H](C)C(=O)[O-] 757171435 582470931 /nfs/dbraw/zinc/47/09/31/582470931.db2.gz DBKDVGMMWMEVFW-JKUQZMGJSA-N 0 0 161.201 0.069 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@](C)([NH3+])C1CC1 757172189 582470933 /nfs/dbraw/zinc/47/09/33/582470933.db2.gz JDGNUTDCVUCHMC-YLWLKBPMSA-N 0 0 157.213 0.835 10 0 ACAERN [NH3+][C@H](C1CCC1)[C@H](F)C(=O)[O-] 757171377 582470936 /nfs/dbraw/zinc/47/09/36/582470936.db2.gz BMQIMSOUJJSNMR-NTSWFWBYSA-N 0 0 161.176 0.537 10 0 ACAERN CSC[C@@](C)([NH3+])[C@H](C)C(=O)[O-] 757172074 582470952 /nfs/dbraw/zinc/47/09/52/582470952.db2.gz JADCWJBEYJBITJ-IYSWYEEDSA-N 0 0 177.269 0.788 10 0 ACAERN CC1([C@@H]([NH3+])[C@@H](F)C(=O)[O-])CC1 757171518 582470956 /nfs/dbraw/zinc/47/09/56/582470956.db2.gz FBNPAWAEFNNKOG-UHNVWZDZSA-N 0 0 161.176 0.537 10 0 ACAERN CC[C@H](C(=O)[O-])[C@@H]([NH3+])C1CC1 757171441 582470958 /nfs/dbraw/zinc/47/09/58/582470958.db2.gz DUEVPMRENRQHHZ-BQBZGAKWSA-N 0 0 157.213 0.835 10 0 ACAERN [NH3+][C@@H](C1CCC1)[C@@H](F)C(=O)[O-] 757171395 582470960 /nfs/dbraw/zinc/47/09/60/582470960.db2.gz BMQIMSOUJJSNMR-RITPCOANSA-N 0 0 161.176 0.537 10 0 ACAERN C[C@@H](C(=O)[O-])C1([NH3+])CSC1 757171422 582470978 /nfs/dbraw/zinc/47/09/78/582470978.db2.gz CJLGVWXYHOTRBZ-BYPYZUCNSA-N 0 0 161.226 0.151 10 0 ACAERN CC[C@](C)([NH3+])[C@@H](C)C(=O)[O-] 757172196 582470982 /nfs/dbraw/zinc/47/09/82/582470982.db2.gz JEMHZGDHLBFFOJ-FSPLSTOPSA-N 0 0 145.202 0.835 10 0 ACAERN C[C@@H](C(=O)[O-])[C@](C)([NH3+])C1CC1 757172128 582471001 /nfs/dbraw/zinc/47/10/01/582471001.db2.gz JDGNUTDCVUCHMC-XNCJUZBTSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H](C(=O)[O-])[C@@](C)([NH3+])C1CC1 757172116 582471003 /nfs/dbraw/zinc/47/10/03/582471003.db2.gz JDGNUTDCVUCHMC-SVGQVSJJSA-N 0 0 157.213 0.835 10 0 ACAERN O=C([O-])c1cn[nH]c1[C@@H]1CC[NH2+]1 757171142 582471015 /nfs/dbraw/zinc/47/10/15/582471015.db2.gz PZMSOSBEEBRURB-YFKPBYRVSA-N 0 0 167.168 0.142 10 0 ACAERN [NH3+][C@@H](C1CCC1)[C@H](F)C(=O)[O-] 757171398 582471041 /nfs/dbraw/zinc/47/10/41/582471041.db2.gz BMQIMSOUJJSNMR-WDSKDSINSA-N 0 0 161.176 0.537 10 0 ACAERN C[C@@H](C(=O)[O-])C1([NH3+])CCC1 757172348 582471045 /nfs/dbraw/zinc/47/10/45/582471045.db2.gz LFGPTWCRTRAABN-YFKPBYRVSA-N 0 0 143.186 0.589 10 0 ACAERN [NH3+][C@H](CC1CC1)[C@@H](F)C(=O)[O-] 757171752 582471046 /nfs/dbraw/zinc/47/10/46/582471046.db2.gz IUNXESVZWHCUPM-PHDIDXHHSA-N 0 0 161.176 0.537 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])C1(C)CC1 757171347 582471052 /nfs/dbraw/zinc/47/10/52/582471052.db2.gz AXXBIEMYKUWOKT-NTSWFWBYSA-N 0 0 157.213 0.835 10 0 ACAERN [NH3+][C@H](C1CC1)[C@@H](F)C(=O)[O-] 757172238 582471056 /nfs/dbraw/zinc/47/10/56/582471056.db2.gz JWCDGSCHGFTQSV-RFZPGFLSSA-N 0 0 147.149 0.146 10 0 ACAERN CC1([C@H]([NH3+])CCC(=O)[O-])CC1 757172886 582471141 /nfs/dbraw/zinc/47/11/41/582471141.db2.gz TURJJPGYTMWGBP-ZCFIWIBFSA-N 0 0 157.213 0.979 10 0 ACAERN CC1([C@@H]([NH3+])CCC(=O)[O-])CC1 757172884 582471143 /nfs/dbraw/zinc/47/11/43/582471143.db2.gz TURJJPGYTMWGBP-LURJTMIESA-N 0 0 157.213 0.979 10 0 ACAERN CC(C)(C(=O)[O-])C1([NH3+])CSC1 757172950 582471147 /nfs/dbraw/zinc/47/11/47/582471147.db2.gz VRBLXQNCUFDTDR-UHFFFAOYSA-N 0 0 175.253 0.542 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])CC1CC1 757172496 582471148 /nfs/dbraw/zinc/47/11/48/582471148.db2.gz NTBHWDZILXKTBQ-CAHLUQPWSA-N 0 0 157.213 0.835 10 0 ACAERN COC[C@@](C)([NH3+])[C@H](C)C(=O)[O-] 757172903 582471158 /nfs/dbraw/zinc/47/11/58/582471158.db2.gz UBFFWEPNQDEXFQ-IYSWYEEDSA-N 0 0 161.201 0.071 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]([NH3+])CCC(=O)[O-] 757172924 582471163 /nfs/dbraw/zinc/47/11/63/582471163.db2.gz VCRAVBIFMSCHNG-DSYKOEDSSA-N 0 0 157.213 0.835 10 0 ACAERN CC[C@@H](C(=O)[O-])C1([NH3+])CSC1 757173107 582471171 /nfs/dbraw/zinc/47/11/71/582471171.db2.gz ZXNUNALZWGMZAS-YFKPBYRVSA-N 0 0 175.253 0.542 10 0 ACAERN CC(C)(C)[C@H]([NH3+])[C@@H](F)C(=O)[O-] 757173048 582471183 /nfs/dbraw/zinc/47/11/83/582471183.db2.gz WQFNQVUZQCBVFG-RFZPGFLSSA-N 0 0 163.192 0.783 10 0 ACAERN CCC[C@@H](C(=O)[O-])[C@@H](C)[NH3+] 757172946 582471185 /nfs/dbraw/zinc/47/11/85/582471185.db2.gz VOXXLWXDZCPDHM-PHDIDXHHSA-N 0 0 145.202 0.835 10 0 ACAERN [NH3+][C@@H](C[C@H]1CC(F)(F)CO1)C(=O)[O-] 757173574 582471194 /nfs/dbraw/zinc/47/11/94/582471194.db2.gz IFQPVOFAVVKQDI-WHFBIAKZSA-N 0 0 195.165 0.213 10 0 ACAERN CC(C)([NH3+])[C@@H](F)C(=O)[O-] 757172775 582471219 /nfs/dbraw/zinc/47/12/19/582471219.db2.gz QXLOUUWOFVXSFG-VKHMYHEASA-N 0 0 135.138 0.146 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])CC1CC1 757172509 582471225 /nfs/dbraw/zinc/47/12/25/582471225.db2.gz NTBHWDZILXKTBQ-FSPLSTOPSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]([NH3+])[C@@H](C)C(=O)[O-] 757172449 582471252 /nfs/dbraw/zinc/47/12/52/582471252.db2.gz NKEDBNYCFRDFRS-MVIOUDGNSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H](C[C@@H]([NH3+])C(=O)[O-])C1CC1 757174618 582471264 /nfs/dbraw/zinc/47/12/64/582471264.db2.gz PRBDRZILJOOKML-CAHLUQPWSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H](C[C@H]([NH3+])C(=O)[O-])C1CC1 757172680 582471271 /nfs/dbraw/zinc/47/12/71/582471271.db2.gz PRBDRZILJOOKML-FSPLSTOPSA-N 0 0 157.213 0.835 10 0 ACAERN CCC[C@H](C(=O)[O-])[C@H](C)[NH3+] 757172949 582471275 /nfs/dbraw/zinc/47/12/75/582471275.db2.gz VOXXLWXDZCPDHM-WDSKDSINSA-N 0 0 145.202 0.835 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]([NH3+])CCC(=O)[O-] 757172933 582471288 /nfs/dbraw/zinc/47/12/88/582471288.db2.gz VCRAVBIFMSCHNG-VQVTYTSYSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H](C[C@@H]([NH3+])C(=O)[O-])C1CC1 757174619 582471305 /nfs/dbraw/zinc/47/13/05/582471305.db2.gz PRBDRZILJOOKML-IYSWYEEDSA-N 0 0 157.213 0.835 10 0 ACAERN CCC[C@H](C(=O)[O-])[C@@H](C)[NH3+] 757172948 582471333 /nfs/dbraw/zinc/47/13/33/582471333.db2.gz VOXXLWXDZCPDHM-RITPCOANSA-N 0 0 145.202 0.835 10 0 ACAERN CC(C)(C)[C@@H]([NH3+])[C@H](F)C(=O)[O-] 757173050 582471373 /nfs/dbraw/zinc/47/13/73/582471373.db2.gz WQFNQVUZQCBVFG-WHFBIAKZSA-N 0 0 163.192 0.783 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])[C@H]1C[C@H]1C 757172441 582471383 /nfs/dbraw/zinc/47/13/83/582471383.db2.gz NKEDBNYCFRDFRS-JRTVQGFMSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])CC1CC1 757172512 582471385 /nfs/dbraw/zinc/47/13/85/582471385.db2.gz NTBHWDZILXKTBQ-IYSWYEEDSA-N 0 0 157.213 0.835 10 0 ACAERN COC[C@](C)([NH3+])[C@@H](C)C(=O)[O-] 757172902 582471394 /nfs/dbraw/zinc/47/13/94/582471394.db2.gz UBFFWEPNQDEXFQ-FSPLSTOPSA-N 0 0 161.201 0.071 10 0 ACAERN [NH3+][C@@H](CCCOC1CCC1)C(=O)[O-] 757173583 582471422 /nfs/dbraw/zinc/47/14/22/582471422.db2.gz IRMSCXWFNITIMP-QMMMGPOBSA-N 0 0 187.239 0.748 10 0 ACAERN COC[C@@](C)([NH3+])[C@@H](C)C(=O)[O-] 757172900 582471450 /nfs/dbraw/zinc/47/14/50/582471450.db2.gz UBFFWEPNQDEXFQ-CAHLUQPWSA-N 0 0 161.201 0.071 10 0 ACAERN CCC[C@H]([NH3+])[C@@H](F)C(=O)[O-] 757172730 582471457 /nfs/dbraw/zinc/47/14/57/582471457.db2.gz QJDZMXGISUIAJK-CRCLSJGQSA-N 0 0 149.165 0.537 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@]1([NH3+])CCSC1 757172425 582471473 /nfs/dbraw/zinc/47/14/73/582471473.db2.gz MYFIMLIIMIEKIU-CAHLUQPWSA-N 0 0 175.253 0.542 10 0 ACAERN CCc1nn2c(c1C(=O)[O-])C[NH2+]CC2 757172993 582471482 /nfs/dbraw/zinc/47/14/82/582471482.db2.gz WIISCHKZLWDYBY-UHFFFAOYSA-N 0 0 195.222 0.247 10 0 ACAERN [NH3+]C1(C(F)(F)C(=O)[O-])CSC1 757172408 582471486 /nfs/dbraw/zinc/47/14/86/582471486.db2.gz MLIPCOFTRZXUBM-UHFFFAOYSA-N 0 0 183.179 0.151 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])[C@H]1C[C@H]1C 757172440 582471503 /nfs/dbraw/zinc/47/15/03/582471503.db2.gz NKEDBNYCFRDFRS-BWBBJGPYSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)(C)[C@@H]([NH3+])[C@@H](F)C(=O)[O-] 757173049 582471510 /nfs/dbraw/zinc/47/15/10/582471510.db2.gz WQFNQVUZQCBVFG-UHNVWZDZSA-N 0 0 163.192 0.783 10 0 ACAERN CSC[C@](C)([NH3+])[C@H](F)C(=O)[O-] 757172882 582471522 /nfs/dbraw/zinc/47/15/22/582471522.db2.gz SZEFXBCSCANEIS-XINAWCOVSA-N 0 0 181.232 0.490 10 0 ACAERN C[C@H](C[C@H]([NH3+])C(=O)[O-])C1CC1 757172691 582471525 /nfs/dbraw/zinc/47/15/25/582471525.db2.gz PRBDRZILJOOKML-VDTYLAMSSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H](C(=O)[O-])[C@]1([NH3+])CCSC1 757172428 582471527 /nfs/dbraw/zinc/47/15/27/582471527.db2.gz MYFIMLIIMIEKIU-FSPLSTOPSA-N 0 0 175.253 0.542 10 0 ACAERN [NH3+][C@]1(CCC(=O)[O-])CCSC1 757172376 582471557 /nfs/dbraw/zinc/47/15/57/582471557.db2.gz LXBYLGJONBZAOA-SSDOTTSWSA-N 0 0 175.253 0.686 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]([NH3+])[C@@H](C)C(=O)[O-] 757172444 582471575 /nfs/dbraw/zinc/47/15/75/582471575.db2.gz NKEDBNYCFRDFRS-JWXFUTCRSA-N 0 0 157.213 0.690 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C=CCC1 757173079 582471597 /nfs/dbraw/zinc/47/15/97/582471597.db2.gz XDDHHCJXAMGEKY-SSDOTTSWSA-N 0 0 141.170 0.509 10 0 ACAERN [NH3+][C@@]1(CC(=O)[O-])C=CCC1 757173080 582471602 /nfs/dbraw/zinc/47/16/02/582471602.db2.gz XDDHHCJXAMGEKY-ZETCQYMHSA-N 0 0 141.170 0.509 10 0 ACAERN CCC[C@@H]([NH3+])[C@H](F)C(=O)[O-] 757172736 582471603 /nfs/dbraw/zinc/47/16/03/582471603.db2.gz QJDZMXGISUIAJK-UHNVWZDZSA-N 0 0 149.165 0.537 10 0 ACAERN CC(C)([NH3+])[C@H](F)C(=O)[O-] 757172774 582471604 /nfs/dbraw/zinc/47/16/04/582471604.db2.gz QXLOUUWOFVXSFG-GSVOUGTGSA-N 0 0 135.138 0.146 10 0 ACAERN CCC[C@@H]([NH3+])[C@@H](F)C(=O)[O-] 757172733 582471615 /nfs/dbraw/zinc/47/16/15/582471615.db2.gz QJDZMXGISUIAJK-RFZPGFLSSA-N 0 0 149.165 0.537 10 0 ACAERN COC[C@](C)([NH3+])[C@H](C)C(=O)[O-] 757172904 582471616 /nfs/dbraw/zinc/47/16/16/582471616.db2.gz UBFFWEPNQDEXFQ-VDTYLAMSSA-N 0 0 161.201 0.071 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])CC1CC1 757172516 582471620 /nfs/dbraw/zinc/47/16/20/582471620.db2.gz NTBHWDZILXKTBQ-VDTYLAMSSA-N 0 0 157.213 0.835 10 0 ACAERN CC(C)(C)[C@H]([NH3+])[C@H](F)C(=O)[O-] 757173047 582471623 /nfs/dbraw/zinc/47/16/23/582471623.db2.gz WQFNQVUZQCBVFG-CRCLSJGQSA-N 0 0 163.192 0.783 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H]([NH3+])CCC(=O)[O-] 757172931 582471632 /nfs/dbraw/zinc/47/16/32/582471632.db2.gz VCRAVBIFMSCHNG-QYNIQEEDSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@H]1[C@H]([NH3+])CCC(=O)[O-] 757172927 582471633 /nfs/dbraw/zinc/47/16/33/582471633.db2.gz VCRAVBIFMSCHNG-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H](C(=O)[O-])[C@@]1([NH3+])CCSC1 757172430 582471635 /nfs/dbraw/zinc/47/16/35/582471635.db2.gz MYFIMLIIMIEKIU-IYSWYEEDSA-N 0 0 175.253 0.542 10 0 ACAERN C[C@H](C(=O)[O-])[C@]1([NH3+])CCSC1 757172433 582471639 /nfs/dbraw/zinc/47/16/39/582471639.db2.gz MYFIMLIIMIEKIU-VDTYLAMSSA-N 0 0 175.253 0.542 10 0 ACAERN CCC[C@H]([NH3+])[C@H](F)C(=O)[O-] 757172739 582471661 /nfs/dbraw/zinc/47/16/61/582471661.db2.gz QJDZMXGISUIAJK-WHFBIAKZSA-N 0 0 149.165 0.537 10 0 ACAERN CCC[C@@H](C(=O)[O-])[C@H](C)[NH3+] 757172943 582471662 /nfs/dbraw/zinc/47/16/62/582471662.db2.gz VOXXLWXDZCPDHM-NTSWFWBYSA-N 0 0 145.202 0.835 10 0 ACAERN [NH3+][C@@]1(CCC(=O)[O-])CCSC1 757172383 582471665 /nfs/dbraw/zinc/47/16/65/582471665.db2.gz LXBYLGJONBZAOA-ZETCQYMHSA-N 0 0 175.253 0.686 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc[nH]1 757190406 582471892 /nfs/dbraw/zinc/47/18/92/582471892.db2.gz RGMULLKDXZCLRX-RNFRBKRXSA-N 0 0 180.207 0.402 10 0 ACAERN Cc1n[nH]cc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 757194036 582472511 /nfs/dbraw/zinc/47/25/11/582472511.db2.gz VIVFITLQXHNXHZ-JGVFFNPUSA-N 0 0 195.222 0.106 10 0 ACAERN Cc1nn(-c2cnccn2)cc1C=O 757196074 582472126 /nfs/dbraw/zinc/47/21/26/582472126.db2.gz PERKWSQITYNQKP-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN O=C(NN1CCCC1)c1ccccn1 142122578 582472135 /nfs/dbraw/zinc/47/21/35/582472135.db2.gz JLNHUNPFXPABEX-UHFFFAOYSA-N 0 0 191.234 0.822 10 0 ACAERN Cc1nn([C@H]2CCOC2)cc1C=O 757196040 582472199 /nfs/dbraw/zinc/47/21/99/582472199.db2.gz NVUMSJYSOKAWHR-VIFPVBQESA-N 0 0 180.207 0.965 10 0 ACAERN COC[C@@H](C)n1cc(C(N)=O)c(C)n1 757195125 582472239 /nfs/dbraw/zinc/47/22/39/582472239.db2.gz DKADDQHJKDYVMN-ZCFIWIBFSA-N 0 0 197.238 0.498 10 0 ACAERN Cc1nn([C@H]2CCOC2)cc1C(N)=O 757196796 582472246 /nfs/dbraw/zinc/47/22/46/582472246.db2.gz YOQYEYQSKLUSTH-ZETCQYMHSA-N 0 0 195.222 0.252 10 0 ACAERN Cc1n[nH]cc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757194038 582472273 /nfs/dbraw/zinc/47/22/73/582472273.db2.gz VIVFITLQXHNXHZ-YUMQZZPRSA-N 0 0 195.222 0.106 10 0 ACAERN Cc1nn([C@@H]2CCOC2)cc1C=O 757196034 582472289 /nfs/dbraw/zinc/47/22/89/582472289.db2.gz NVUMSJYSOKAWHR-SECBINFHSA-N 0 0 180.207 0.965 10 0 ACAERN O=C(Nc1cnccn1)C1(F)CC1 843523796 582472318 /nfs/dbraw/zinc/47/23/18/582472318.db2.gz ODQCDGHAGSDOOX-UHFFFAOYSA-N 0 0 181.170 0.917 10 0 ACAERN COC[C@H](C)n1cc(C(N)=O)c(C)n1 757195122 582472326 /nfs/dbraw/zinc/47/23/26/582472326.db2.gz DKADDQHJKDYVMN-LURJTMIESA-N 0 0 197.238 0.498 10 0 ACAERN Cc1n[nH]cc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757194037 582472384 /nfs/dbraw/zinc/47/23/84/582472384.db2.gz VIVFITLQXHNXHZ-SFYZADRCSA-N 0 0 195.222 0.106 10 0 ACAERN C#Cc1ccc(S(=O)(=O)NC)cc1 142070100 582472433 /nfs/dbraw/zinc/47/24/33/582472433.db2.gz CGOJHFYFYOQSBF-UHFFFAOYSA-N 0 0 195.243 0.576 10 0 ACAERN O=C1CCC[C@]12CCS(=O)(=O)C2 757195142 582472516 /nfs/dbraw/zinc/47/25/16/582472516.db2.gz FZVXIMSUNVEVIX-MRVPVSSYSA-N 0 0 188.248 0.544 10 0 ACAERN Cc1nn(CC(F)F)cc1C(N)=O 757194641 582472525 /nfs/dbraw/zinc/47/25/25/582472525.db2.gz CDBFEPNVVTZSTM-UHFFFAOYSA-N 0 0 189.165 0.556 10 0 ACAERN Cc1nn(CC(F)F)cc1CO 757195620 582472566 /nfs/dbraw/zinc/47/25/66/582472566.db2.gz JRJSBYOCLOSUHM-UHFFFAOYSA-N 0 0 176.166 0.949 10 0 ACAERN Cc1nn(CC2CC2)cc1C(N)=O 757196725 582472567 /nfs/dbraw/zinc/47/25/67/582472567.db2.gz WJHIJFXIDBJSLS-UHFFFAOYSA-N 0 0 179.223 0.700 10 0 ACAERN O=C1CCC[C@@]12CCS(=O)(=O)C2 757195150 582472572 /nfs/dbraw/zinc/47/25/72/582472572.db2.gz FZVXIMSUNVEVIX-QMMMGPOBSA-N 0 0 188.248 0.544 10 0 ACAERN Cc1n[nH]cc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 757194035 582472617 /nfs/dbraw/zinc/47/26/17/582472617.db2.gz VIVFITLQXHNXHZ-HTQZYQBOSA-N 0 0 195.222 0.106 10 0 ACAERN Cc1nn([C@@H]2CCOC2)cc1C(N)=O 757196795 582472647 /nfs/dbraw/zinc/47/26/47/582472647.db2.gz YOQYEYQSKLUSTH-SSDOTTSWSA-N 0 0 195.222 0.252 10 0 ACAERN CO[C@@H](C)CN(C)C(=O)C1=COCC1 804839980 582473569 /nfs/dbraw/zinc/47/35/69/582473569.db2.gz CFIFCICHFHZDKQ-QMMMGPOBSA-N 0 0 199.250 0.784 10 0 ACAERN CO[C@H](C)CN(C)C(=O)C1=COCC1 804839979 582473630 /nfs/dbraw/zinc/47/36/30/582473630.db2.gz CFIFCICHFHZDKQ-MRVPVSSYSA-N 0 0 199.250 0.784 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC/C=C\Cl 891196785 582474572 /nfs/dbraw/zinc/47/45/72/582474572.db2.gz XXGRGSGMTLNJOT-VZXHJCIISA-N 0 0 189.642 0.890 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC/C=C/Cl 891196786 582474590 /nfs/dbraw/zinc/47/45/90/582474590.db2.gz XXGRGSGMTLNJOT-WUCZRCLBSA-N 0 0 189.642 0.890 10 0 ACAERN Cc1nonc1C(=O)N[C@@H]1CC[C@@H]1C 804855438 582475229 /nfs/dbraw/zinc/47/52/29/582475229.db2.gz RGLIMBOETCQMEU-CAHLUQPWSA-N 0 0 195.222 0.906 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)CC1OCCO1 804854833 582475259 /nfs/dbraw/zinc/47/52/59/582475259.db2.gz JZFXAOGJZPBBLH-YUMQZZPRSA-N 0 0 199.250 0.664 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)CC1OCCO1 804854826 582475284 /nfs/dbraw/zinc/47/52/84/582475284.db2.gz JZFXAOGJZPBBLH-JGVFFNPUSA-N 0 0 199.250 0.664 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1cnn(C)n1 804855315 582475407 /nfs/dbraw/zinc/47/54/07/582475407.db2.gz QBCZMWXPDBZVRL-RNFRBKRXSA-N 0 0 194.238 0.343 10 0 ACAERN Cc1nonc1C(=O)N[C@H]1CC[C@H]1C 804855443 582475446 /nfs/dbraw/zinc/47/54/46/582475446.db2.gz RGLIMBOETCQMEU-VDTYLAMSSA-N 0 0 195.222 0.906 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1cnn(C)n1 804855314 582475473 /nfs/dbraw/zinc/47/54/73/582475473.db2.gz QBCZMWXPDBZVRL-NKWVEPMBSA-N 0 0 194.238 0.343 10 0 ACAERN Cc1nonc1C(=O)N[C@@H]1CC[C@H]1C 804855441 582475484 /nfs/dbraw/zinc/47/54/84/582475484.db2.gz RGLIMBOETCQMEU-IYSWYEEDSA-N 0 0 195.222 0.906 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@@H]1COC(=O)N1 804854900 582475495 /nfs/dbraw/zinc/47/54/95/582475495.db2.gz KPKFWCRTVJUCRP-QYNIQEEDSA-N 0 0 198.222 0.010 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@H]1COC(=O)N1 804854899 582475498 /nfs/dbraw/zinc/47/54/98/582475498.db2.gz KPKFWCRTVJUCRP-FSDSQADBSA-N 0 0 198.222 0.010 10 0 ACAERN Cc1nonc1C(=O)N[C@H]1CC[C@@H]1C 804855440 582475523 /nfs/dbraw/zinc/47/55/23/582475523.db2.gz RGLIMBOETCQMEU-FSPLSTOPSA-N 0 0 195.222 0.906 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)CC1OCCO1 804854827 582475524 /nfs/dbraw/zinc/47/55/24/582475524.db2.gz JZFXAOGJZPBBLH-SFYZADRCSA-N 0 0 199.250 0.664 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1cnn(C)n1 804855316 582475541 /nfs/dbraw/zinc/47/55/41/582475541.db2.gz QBCZMWXPDBZVRL-RQJHMYQMSA-N 0 0 194.238 0.343 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@@H]1COC(=O)N1 804854901 582475589 /nfs/dbraw/zinc/47/55/89/582475589.db2.gz KPKFWCRTVJUCRP-VQVTYTSYSA-N 0 0 198.222 0.010 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)CC1OCCO1 804854761 582475618 /nfs/dbraw/zinc/47/56/18/582475618.db2.gz JZFXAOGJZPBBLH-HTQZYQBOSA-N 0 0 199.250 0.664 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1cnn(C)n1 804855313 582475638 /nfs/dbraw/zinc/47/56/38/582475638.db2.gz QBCZMWXPDBZVRL-BQBZGAKWSA-N 0 0 194.238 0.343 10 0 ACAERN CCCn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 146173717 582475797 /nfs/dbraw/zinc/47/57/97/582475797.db2.gz ROSMBSOKFVZTHV-MRVPVSSYSA-N 0 0 197.238 0.248 10 0 ACAERN Nc1cnn(CO[C@H]2CCCOC2)c1 306191939 582476328 /nfs/dbraw/zinc/47/63/28/582476328.db2.gz PMKSXUIFUVLIQD-VIFPVBQESA-N 0 0 197.238 0.618 10 0 ACAERN Nc1cnn(COCC2CC2)c1 236374758 582476675 /nfs/dbraw/zinc/47/66/75/582476675.db2.gz NJCNHLIOVKRWEA-UHFFFAOYSA-N 0 0 167.212 0.849 10 0 ACAERN C[C@@H](O)CNc1nccn2ccnc12 891435926 582477748 /nfs/dbraw/zinc/47/77/48/582477748.db2.gz ICLGKECVIKASAO-SSDOTTSWSA-N 0 0 192.222 0.522 10 0 ACAERN OCCCNc1nccn2cncc12 891411020 582477805 /nfs/dbraw/zinc/47/78/05/582477805.db2.gz XNDDICYSICMTBH-UHFFFAOYSA-N 0 0 192.222 0.524 10 0 ACAERN C[C@H](O)CNc1nccn2ccnc12 891435931 582477861 /nfs/dbraw/zinc/47/78/61/582477861.db2.gz ICLGKECVIKASAO-ZETCQYMHSA-N 0 0 192.222 0.522 10 0 ACAERN C[C@@H](O)CNc1nccn2cncc12 891436848 582477863 /nfs/dbraw/zinc/47/78/63/582477863.db2.gz OMXYSJANKPBLOW-SSDOTTSWSA-N 0 0 192.222 0.522 10 0 ACAERN OCCCNc1nccn2ccnc12 891411012 582478096 /nfs/dbraw/zinc/47/80/96/582478096.db2.gz XLEVUTHNGTXNLQ-UHFFFAOYSA-N 0 0 192.222 0.524 10 0 ACAERN C[C@H](O)CNc1nccn2cncc12 891436851 582478142 /nfs/dbraw/zinc/47/81/42/582478142.db2.gz OMXYSJANKPBLOW-ZETCQYMHSA-N 0 0 192.222 0.522 10 0 ACAERN CNC(=O)N[C@H](C)Cc1cccnc1 891943138 582479092 /nfs/dbraw/zinc/47/90/92/582479092.db2.gz DJWGWMFLTOCNAQ-MRVPVSSYSA-N 0 0 193.250 0.942 10 0 ACAERN CNC(=O)N[C@@H](C)Cc1cccnc1 891943139 582479320 /nfs/dbraw/zinc/47/93/20/582479320.db2.gz DJWGWMFLTOCNAQ-QMMMGPOBSA-N 0 0 193.250 0.942 10 0 ACAERN Cc1cnc(OCCCO)cc1N 133357564 582479321 /nfs/dbraw/zinc/47/93/21/582479321.db2.gz JQWJREQFEBXVHH-UHFFFAOYSA-N 0 0 182.223 0.733 10 0 ACAERN CCOC(=O)c1[nH]nc(N)c1CC 146530341 582480922 /nfs/dbraw/zinc/48/09/22/582480922.db2.gz DTVHEOVRHIZHIT-UHFFFAOYSA-N 0 0 183.211 0.731 10 0 ACAERN O=Cc1cnc(NC2CC2)nc1 146563494 582481460 /nfs/dbraw/zinc/48/14/60/582481460.db2.gz QCYXYSKNXHGRIJ-UHFFFAOYSA-N 0 0 163.180 0.863 10 0 ACAERN CONC(=O)c1nccnc1C 223766973 582481664 /nfs/dbraw/zinc/48/16/64/582481664.db2.gz HSMOMFNWCWQPAU-UHFFFAOYSA-N 0 0 167.168 0.076 10 0 ACAERN CCCC(=O)Nn1cccn1 224068327 582481867 /nfs/dbraw/zinc/48/18/67/582481867.db2.gz XQXOJDUOVSNVJZ-UHFFFAOYSA-N 0 0 153.185 0.753 10 0 ACAERN CNC(=S)N1C[C@@H]2C[C@H]1CS2 840851547 582482878 /nfs/dbraw/zinc/48/28/78/582482878.db2.gz OZAIRWKXFZVXPA-WDSKDSINSA-N 0 0 188.321 0.680 10 0 ACAERN CCNC(=S)N[C@H]1C[C@H]1C 122286672 582483088 /nfs/dbraw/zinc/48/30/88/582483088.db2.gz UVZCHUBGUCCOSY-RITPCOANSA-N 0 0 158.270 0.879 10 0 ACAERN NC(=O)N[C@@H]1C[C@@H](O)c2ccccc21 849226227 582483100 /nfs/dbraw/zinc/48/31/00/582483100.db2.gz AGMUMEXWPZLOHB-RKDXNWHRSA-N 0 0 192.218 0.833 10 0 ACAERN COCCOCn1ccc(N)n1 145990457 582484341 /nfs/dbraw/zinc/48/43/41/582484341.db2.gz NFXDWNAYWQRUCC-UHFFFAOYSA-N 0 0 171.200 0.086 10 0 ACAERN CC(C)OCCCn1cnc(N)n1 387594543 582484412 /nfs/dbraw/zinc/48/44/12/582484412.db2.gz UKEHFXNFCNFUKL-UHFFFAOYSA-N 0 0 184.243 0.506 10 0 ACAERN Nc1ncn(CCOC2CCCC2)n1 387582226 582484432 /nfs/dbraw/zinc/48/44/32/582484432.db2.gz QCROKMOVJVIGOM-UHFFFAOYSA-N 0 0 196.254 0.650 10 0 ACAERN CC(=O)N[C@H](C)C(=O)OCC1CCC1 744198550 582484526 /nfs/dbraw/zinc/48/45/26/582484526.db2.gz IUMXJRUZPZLHHG-SSDOTTSWSA-N 0 0 199.250 0.854 10 0 ACAERN C1CC[C@H](CSc2nnn[n-]2)[NH2+]C1 214182950 1441870167 /nfs/dbraw/zinc/87/01/67/1441870167.db2.gz AUTPJBUVBIQNJI-ZCFIWIBFSA-N 0 0 199.283 0.434 10 0 ACAERN COCCNC(=O)c1ccoc1 169918376 582484786 /nfs/dbraw/zinc/48/47/86/582484786.db2.gz CLHBQGIUUDRYNB-UHFFFAOYSA-N 0 0 169.180 0.656 10 0 ACAERN C[C@H](O)CCCn1cc(N)cn1 388430407 582485219 /nfs/dbraw/zinc/48/52/19/582485219.db2.gz NAWNKTQQKACYMW-ZETCQYMHSA-N 0 0 169.228 0.626 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1CC[C@@H]1C 306320327 582485508 /nfs/dbraw/zinc/48/55/08/582485508.db2.gz HVAAKEBVDLRSLR-RNJXMRFFSA-N 0 0 171.240 0.936 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1CC[C@H]1C 306320323 582485544 /nfs/dbraw/zinc/48/55/44/582485544.db2.gz HVAAKEBVDLRSLR-BWZBUEFSSA-N 0 0 171.240 0.936 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1CC[C@H]1C 306320325 582485564 /nfs/dbraw/zinc/48/55/64/582485564.db2.gz HVAAKEBVDLRSLR-PRJMDXOYSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@@H](O)C(=O)NC(C)(C)C(C)(C)O 306286774 582485602 /nfs/dbraw/zinc/48/56/02/582485602.db2.gz LAAKWADRZQVDCZ-ZCFIWIBFSA-N 0 0 189.255 0.033 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1CC[C@@H]1C 306320328 582485675 /nfs/dbraw/zinc/48/56/75/582485675.db2.gz HVAAKEBVDLRSLR-XLPZGREQSA-N 0 0 171.240 0.936 10 0 ACAERN CC1(F)CN(C(=O)[C@H]2CCOC2)C1 306288140 582485713 /nfs/dbraw/zinc/48/57/13/582485713.db2.gz LZKOLUOHVXWSOR-ZETCQYMHSA-N 0 0 187.214 0.593 10 0 ACAERN C[C@H](O)C(=O)NC(C)(C)C(C)(C)O 306286772 582485737 /nfs/dbraw/zinc/48/57/37/582485737.db2.gz LAAKWADRZQVDCZ-LURJTMIESA-N 0 0 189.255 0.033 10 0 ACAERN CC(C)c1nccn1C[C@@H]([NH3+])C(=O)[O-] 45430547 582485886 /nfs/dbraw/zinc/48/58/86/582485886.db2.gz HUUOWVBRKIPNQX-SSDOTTSWSA-N 0 0 197.238 0.418 10 0 ACAERN CC(C)c1nccn1C[C@H]([NH3+])C(=O)[O-] 45430544 582485895 /nfs/dbraw/zinc/48/58/95/582485895.db2.gz HUUOWVBRKIPNQX-ZETCQYMHSA-N 0 0 197.238 0.418 10 0 ACAERN C[C@]([NH3+])(CCCn1ccnc1)C(=O)[O-] 45432111 582485906 /nfs/dbraw/zinc/48/59/06/582485906.db2.gz AULFSGMDXGYCRW-VIFPVBQESA-N 0 0 197.238 0.465 10 0 ACAERN C[C@@]([NH3+])(CCn1cccn1)C(=O)[O-] 45434752 582485943 /nfs/dbraw/zinc/48/59/43/582485943.db2.gz QGKIUNDEIOBJQP-MRVPVSSYSA-N 0 0 183.211 0.075 10 0 ACAERN C[C@H](NC1CSC1)c1nncn1C 306437460 582485947 /nfs/dbraw/zinc/48/59/47/582485947.db2.gz FFJRUWNBVIMQHJ-LURJTMIESA-N 0 0 198.295 0.581 10 0 ACAERN CC(C)[NH2+][C@H](Cn1ccnc1)C(=O)[O-] 45431986 582485953 /nfs/dbraw/zinc/48/59/53/582485953.db2.gz KKAGLLLZNRCXEC-MRVPVSSYSA-N 0 0 197.238 0.334 10 0 ACAERN C[C@@H](NC1CSC1)c1nncn1C 306437462 582485972 /nfs/dbraw/zinc/48/59/72/582485972.db2.gz FFJRUWNBVIMQHJ-ZCFIWIBFSA-N 0 0 198.295 0.581 10 0 ACAERN Cc1cnn(CC[C@@](C)([NH3+])C(=O)[O-])c1 45436174 582485976 /nfs/dbraw/zinc/48/59/76/582485976.db2.gz VQJNCQCXLHEZHP-SECBINFHSA-N 0 0 197.238 0.384 10 0 ACAERN Cc1nccn1CC[C@@](C)([NH3+])C(=O)[O-] 45432669 582486037 /nfs/dbraw/zinc/48/60/37/582486037.db2.gz JDXXWWDZDSSGAY-SECBINFHSA-N 0 0 197.238 0.384 10 0 ACAERN CCC[NH2+][C@@H](Cn1ccnc1)C(=O)[O-] 45431977 582486044 /nfs/dbraw/zinc/48/60/44/582486044.db2.gz BINPEQYMGUNNNB-QMMMGPOBSA-N 0 0 197.238 0.336 10 0 ACAERN Cc1cc(N)nn1CCCCC(N)=O 388667986 582486050 /nfs/dbraw/zinc/48/60/50/582486050.db2.gz FMOIWMRLFBANHN-UHFFFAOYSA-N 0 0 196.254 0.260 10 0 ACAERN NC(=O)CCCCn1cc(N)cn1 388607635 582486076 /nfs/dbraw/zinc/48/60/76/582486076.db2.gz WKAJCEBKXWSZCI-UHFFFAOYSA-N 0 0 182.227 0.121 10 0 ACAERN CCc1nccn1C[C@](C)([NH3+])C(=O)[O-] 45460400 582486113 /nfs/dbraw/zinc/48/61/13/582486113.db2.gz VXIXEPOGPVHGDZ-VIFPVBQESA-N 0 0 197.238 0.248 10 0 ACAERN C[C@H](O)CNC(=O)N[C@@H]1C[C@H]1C 306438350 582486182 /nfs/dbraw/zinc/48/61/82/582486182.db2.gz GIQFAYHBFDISMI-DSYKOEDSSA-N 0 0 172.228 0.075 10 0 ACAERN Cc1nccn1CC[C@](C)([NH3+])C(=O)[O-] 45432666 582486230 /nfs/dbraw/zinc/48/62/30/582486230.db2.gz JDXXWWDZDSSGAY-VIFPVBQESA-N 0 0 197.238 0.384 10 0 ACAERN CC(C)[NH2+][C@@H](Cn1ccnc1)C(=O)[O-] 45431983 582486263 /nfs/dbraw/zinc/48/62/63/582486263.db2.gz KKAGLLLZNRCXEC-QMMMGPOBSA-N 0 0 197.238 0.334 10 0 ACAERN CCc1nccn1C[C@H]([NH2+]C)C(=O)[O-] 45460433 582486276 /nfs/dbraw/zinc/48/62/76/582486276.db2.gz QOHGYCKEJCPRGT-ZETCQYMHSA-N 0 0 197.238 0.118 10 0 ACAERN CCc1nccn1C[C@@](C)([NH3+])C(=O)[O-] 45460402 582486280 /nfs/dbraw/zinc/48/62/80/582486280.db2.gz VXIXEPOGPVHGDZ-SECBINFHSA-N 0 0 197.238 0.248 10 0 ACAERN C[C@]([NH3+])(CCCn1cccn1)C(=O)[O-] 45435008 582486300 /nfs/dbraw/zinc/48/63/00/582486300.db2.gz FUPMTUAIOFROFH-VIFPVBQESA-N 0 0 197.238 0.465 10 0 ACAERN CCc1nccn1C[C@@H]([NH2+]C)C(=O)[O-] 45460435 582486321 /nfs/dbraw/zinc/48/63/21/582486321.db2.gz QOHGYCKEJCPRGT-SSDOTTSWSA-N 0 0 197.238 0.118 10 0 ACAERN C[C@]([NH3+])(CCn1ccnc1)C(=O)[O-] 45431855 582486330 /nfs/dbraw/zinc/48/63/30/582486330.db2.gz UWLXQHHEAMXTPJ-QMMMGPOBSA-N 0 0 183.211 0.075 10 0 ACAERN CC(C)[NH2+][C@@H](Cn1cccn1)C(=O)[O-] 45434886 582486343 /nfs/dbraw/zinc/48/63/43/582486343.db2.gz WMLKJLHVJQQHFP-QMMMGPOBSA-N 0 0 197.238 0.334 10 0 ACAERN CCC[NH2+][C@@H](Cn1cccn1)C(=O)[O-] 45434880 582486351 /nfs/dbraw/zinc/48/63/51/582486351.db2.gz OHXTWYXJNJEEJN-QMMMGPOBSA-N 0 0 197.238 0.336 10 0 ACAERN C[C@@]([NH3+])(CCn1ccnc1)C(=O)[O-] 45431852 582486368 /nfs/dbraw/zinc/48/63/68/582486368.db2.gz UWLXQHHEAMXTPJ-MRVPVSSYSA-N 0 0 183.211 0.075 10 0 ACAERN COC(=O)CCn1ncc(N)c1C 260329494 582486413 /nfs/dbraw/zinc/48/64/13/582486413.db2.gz FKBAKJFREMFMDF-UHFFFAOYSA-N 0 0 183.211 0.337 10 0 ACAERN C[C@]([NH3+])(CCn1cccn1)C(=O)[O-] 45434755 582486419 /nfs/dbraw/zinc/48/64/19/582486419.db2.gz QGKIUNDEIOBJQP-QMMMGPOBSA-N 0 0 183.211 0.075 10 0 ACAERN NC(=O)c1cncc(NCC2CC2)n1 306438802 582486454 /nfs/dbraw/zinc/48/64/54/582486454.db2.gz ISDZWAONMVDJIS-UHFFFAOYSA-N 0 0 192.222 0.397 10 0 ACAERN C[C@@]([NH3+])(CCCn1cccn1)C(=O)[O-] 45435006 582486456 /nfs/dbraw/zinc/48/64/56/582486456.db2.gz FUPMTUAIOFROFH-SECBINFHSA-N 0 0 197.238 0.465 10 0 ACAERN CC1(F)CN(C(=O)C2(O)CCC2)C1 306508540 582486691 /nfs/dbraw/zinc/48/66/91/582486691.db2.gz BAEWMANKICSXCK-UHFFFAOYSA-N 0 0 187.214 0.472 10 0 ACAERN CC(=O)N1CCOC[C@H]1CC(F)F 306508248 582486706 /nfs/dbraw/zinc/48/67/06/582486706.db2.gz IIRSXAMOKBEEJR-SSDOTTSWSA-N 0 0 193.193 0.889 10 0 ACAERN CC(=O)N1CCOC[C@@H]1CC(F)F 306508254 582486713 /nfs/dbraw/zinc/48/67/13/582486713.db2.gz IIRSXAMOKBEEJR-ZETCQYMHSA-N 0 0 193.193 0.889 10 0 ACAERN CC1CC(C(=O)N[C@@H](C)CO)C1 306493306 582487144 /nfs/dbraw/zinc/48/71/44/582487144.db2.gz TWRNDRFAFZGIJQ-WTIBDHCWSA-N 0 0 171.240 0.530 10 0 ACAERN Cc1cc(N[C@@H]2CCNC2=O)nn1C 306531297 582487351 /nfs/dbraw/zinc/48/73/51/582487351.db2.gz FOKJPTVYGGYHRV-SSDOTTSWSA-N 0 0 194.238 0.029 10 0 ACAERN Cc1cc(N[C@H]2CCNC2=O)nn1C 306531298 582487559 /nfs/dbraw/zinc/48/75/59/582487559.db2.gz FOKJPTVYGGYHRV-ZETCQYMHSA-N 0 0 194.238 0.029 10 0 ACAERN CC[C@H]1CN(c2cccnn2)C[C@H]1O 306666143 582487964 /nfs/dbraw/zinc/48/79/64/582487964.db2.gz ZAJCPIIPCVMFMJ-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1C[C@@H]2CCCC[C@H]21 712578133 1441874011 /nfs/dbraw/zinc/87/40/11/1441874011.db2.gz YNXBXZOQEZCUKQ-XLPZGREQSA-N 0 0 193.254 0.837 10 0 ACAERN C[C@@H](O)CNC(=O)N[C@@H]1C[C@H]1C 306652390 582488001 /nfs/dbraw/zinc/48/80/01/582488001.db2.gz GIQFAYHBFDISMI-FSDSQADBSA-N 0 0 172.228 0.075 10 0 ACAERN COc1ccnc(N2CC(C)C2)n1 307583251 582488191 /nfs/dbraw/zinc/48/81/91/582488191.db2.gz XZXQRXSQTOSGFQ-UHFFFAOYSA-N 0 0 179.223 0.941 10 0 ACAERN CCC(=O)N1CC([C@H]2CCOC2)C1 307756422 582488515 /nfs/dbraw/zinc/48/85/15/582488515.db2.gz HZFWHBPCMYYTCC-QMMMGPOBSA-N 0 0 183.251 0.891 10 0 ACAERN CC(C)(O)C(=O)N1C[C@@H]2CCC[C@H]21 307680626 582488569 /nfs/dbraw/zinc/48/85/69/582488569.db2.gz OSRUGNOBPNKQRK-JGVFFNPUSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@@H](O)C(=O)N1C[C@@H]2CCC[C@@H]21 307649794 582488597 /nfs/dbraw/zinc/48/85/97/582488597.db2.gz QAYRQHFZTHMTES-CSMHCCOUSA-N 0 0 169.224 0.378 10 0 ACAERN CC(C)(O)C(=O)N1C[C@H]2CCC[C@H]21 307680625 582488683 /nfs/dbraw/zinc/48/86/83/582488683.db2.gz OSRUGNOBPNKQRK-HTQZYQBOSA-N 0 0 183.251 0.768 10 0 ACAERN CC(C)(O)C(=O)N1C[C@@H]2CCC[C@@H]21 307680628 582488715 /nfs/dbraw/zinc/48/87/15/582488715.db2.gz OSRUGNOBPNKQRK-YUMQZZPRSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@@H](O)C(=O)N1C[C@@H]2CCC[C@H]21 307649796 582488717 /nfs/dbraw/zinc/48/87/17/582488717.db2.gz QAYRQHFZTHMTES-GJMOJQLCSA-N 0 0 169.224 0.378 10 0 ACAERN C[C@@H](O)C(=O)N1C[C@H]2CCC[C@H]21 307649792 582488826 /nfs/dbraw/zinc/48/88/26/582488826.db2.gz QAYRQHFZTHMTES-BWZBUEFSSA-N 0 0 169.224 0.378 10 0 ACAERN CC(C)(O)C(=O)N1C[C@H]2CCC[C@@H]21 307680627 582488888 /nfs/dbraw/zinc/48/88/88/582488888.db2.gz OSRUGNOBPNKQRK-SFYZADRCSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@@H](O)C(=O)N1C[C@H]2CCC[C@@H]21 307649798 582488906 /nfs/dbraw/zinc/48/89/06/582488906.db2.gz QAYRQHFZTHMTES-PRJMDXOYSA-N 0 0 169.224 0.378 10 0 ACAERN CCC[C@H](C(=O)[O-])n1cc[nH+]c1N 702496273 582495075 /nfs/dbraw/zinc/49/50/75/582495075.db2.gz FIVZKYQTGITJLI-ZCFIWIBFSA-N 0 0 183.211 0.891 10 0 ACAERN CC(=O)O[C@@H]1CCO[C@@H]1C 148383976 582489461 /nfs/dbraw/zinc/48/94/61/582489461.db2.gz YTNIWGDQPNHBRN-IYSWYEEDSA-N 0 0 144.170 0.727 10 0 ACAERN C[C@H](S)CS(C)(=O)=O 148820955 582489666 /nfs/dbraw/zinc/48/96/66/582489666.db2.gz AURKRVVFAFNJNX-BYPYZUCNSA-N 0 0 154.256 0.349 10 0 ACAERN CN1CCN(Cc2ncccn2)CC1 224526593 582490644 /nfs/dbraw/zinc/49/06/44/582490644.db2.gz BHXJQIXPIPCGIL-UHFFFAOYSA-N 0 0 192.266 0.224 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)N[C@@H]1C[C@H]1C 393233593 582491537 /nfs/dbraw/zinc/49/15/37/582491537.db2.gz YPEMNCIOQJLOJO-JQCXWYLXSA-N 0 0 185.267 0.918 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)N[C@@H]1C[C@H]1C 393233591 582491622 /nfs/dbraw/zinc/49/16/22/582491622.db2.gz YPEMNCIOQJLOJO-FNCVBFRFSA-N 0 0 185.267 0.918 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)N[C@@H]1C[C@H]1C 393233589 582491657 /nfs/dbraw/zinc/49/16/57/582491657.db2.gz YPEMNCIOQJLOJO-BGZDPUMWSA-N 0 0 185.267 0.918 10 0 ACAERN CCN(CCO)C(=O)N[C@@H]1C[C@H]1C 393223240 582491681 /nfs/dbraw/zinc/49/16/81/582491681.db2.gz QWOPGAALXSZYIU-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN CCC[C@@H](C)C(=O)N[C@@H]1C[C@H]1CO 393206406 582491721 /nfs/dbraw/zinc/49/17/21/582491721.db2.gz FPPZZLJZQFVGRS-HRDYMLBCSA-N 0 0 185.267 0.920 10 0 ACAERN CC[C@@H](OC)C(=O)N[C@@H]1C[C@H]1C 393164635 582491805 /nfs/dbraw/zinc/49/18/05/582491805.db2.gz ZNCNRKXFCFTZQY-BWZBUEFSSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@H](CO)NC(=O)CCC(F)F 393329653 582492745 /nfs/dbraw/zinc/49/27/45/582492745.db2.gz DBHSUKFULVIBGV-RXMQYKEDSA-N 0 0 181.182 0.529 10 0 ACAERN CO[C@@H]1CCN(CC(F)(F)CN)C1 393708104 582493068 /nfs/dbraw/zinc/49/30/68/582493068.db2.gz BERTVMIEKMCULH-SSDOTTSWSA-N 0 0 194.225 0.301 10 0 ACAERN CO[C@H]1CCN(CC(F)(F)CN)C1 393708105 582493219 /nfs/dbraw/zinc/49/32/19/582493219.db2.gz BERTVMIEKMCULH-ZETCQYMHSA-N 0 0 194.225 0.301 10 0 ACAERN Nc1cn(CCOC2CCCC2)nn1 701391677 582493498 /nfs/dbraw/zinc/49/34/98/582493498.db2.gz CQHLYESBPWXARP-UHFFFAOYSA-N 0 0 196.254 0.820 10 0 ACAERN CC(C)(C)[C@@H](O)CNC(=O)C1CC1 393705273 582493556 /nfs/dbraw/zinc/49/35/56/582493556.db2.gz CPYAWVWVVNRILD-QMMMGPOBSA-N 0 0 185.267 0.920 10 0 ACAERN CC(C)(C)[C@H](O)CNC(=O)C1CC1 393705271 582493744 /nfs/dbraw/zinc/49/37/44/582493744.db2.gz CPYAWVWVVNRILD-MRVPVSSYSA-N 0 0 185.267 0.920 10 0 ACAERN CC(C)CC(=O)NCc1cn[nH]n1 393715978 582494206 /nfs/dbraw/zinc/49/42/06/582494206.db2.gz SHGIWHZPLIZCBJ-UHFFFAOYSA-N 0 0 182.227 0.467 10 0 ACAERN COC(=O)COC(=O)CCF 892575313 582494416 /nfs/dbraw/zinc/49/44/16/582494416.db2.gz CPADKZQLKFDRLI-UHFFFAOYSA-N 0 0 164.132 0.062 10 0 ACAERN CN(CC1CC1)C(=O)C(C)(C)CO 393720532 582494816 /nfs/dbraw/zinc/49/48/16/582494816.db2.gz CYDSKUZCYJRZIC-UHFFFAOYSA-N 0 0 185.267 0.873 10 0 ACAERN CC(C)[C@@H](O)C(=O)N(C)CC1CC1 393722327 582494818 /nfs/dbraw/zinc/49/48/18/582494818.db2.gz HHNUDIHYQQWCNL-SECBINFHSA-N 0 0 185.267 0.872 10 0 ACAERN COCCCC(=O)N1CC(C)(F)C1 393722356 582494846 /nfs/dbraw/zinc/49/48/46/582494846.db2.gz MCNCQIWBYZDZFO-UHFFFAOYSA-N 0 0 189.230 0.983 10 0 ACAERN [NH3+]CC1(C(=O)[O-])CC(C2CC2)C1 701803192 582494855 /nfs/dbraw/zinc/49/48/55/582494855.db2.gz YICOLMWRQQCINC-UHFFFAOYSA-N 0 0 169.224 0.836 10 0 ACAERN CC[C@H](C(=O)[O-])n1cc[nH+]c1N 702439816 582495051 /nfs/dbraw/zinc/49/50/51/582495051.db2.gz MXFHGGJUQCGHQZ-RXMQYKEDSA-N 0 0 169.184 0.501 10 0 ACAERN CCC[C@@H](C(=O)[O-])n1cc[nH+]c1N 702496271 582495233 /nfs/dbraw/zinc/49/52/33/582495233.db2.gz FIVZKYQTGITJLI-LURJTMIESA-N 0 0 183.211 0.891 10 0 ACAERN CCOC(=O)[C@@H](C)n1cnc(C=O)c1 199369876 582495275 /nfs/dbraw/zinc/49/52/75/582495275.db2.gz ILSPCXCZJLWBAT-SSDOTTSWSA-N 0 0 196.206 0.820 10 0 ACAERN CC(C)(Cn1cc[nH+]c1N)C(=O)[O-] 702499018 582495284 /nfs/dbraw/zinc/49/52/84/582495284.db2.gz RZVTWCFSQGFBKS-UHFFFAOYSA-N 0 0 183.211 0.576 10 0 ACAERN CC[C@@H](C(=O)[O-])n1cc[nH+]c1N 702439817 582495335 /nfs/dbraw/zinc/49/53/35/582495335.db2.gz MXFHGGJUQCGHQZ-YFKPBYRVSA-N 0 0 169.184 0.501 10 0 ACAERN Cc1nn(C[C@H]2CCC(=O)N2)cc1N 704868859 582496139 /nfs/dbraw/zinc/49/61/39/582496139.db2.gz QYZHCEFEUJLNCU-SSDOTTSWSA-N 0 0 194.238 0.052 10 0 ACAERN C[C@@H](OC(=O)CCF)c1nc[nH]n1 893248451 582500795 /nfs/dbraw/zinc/50/07/95/582500795.db2.gz VGVZBKCGQFIZMI-RXMQYKEDSA-N 0 0 187.174 0.769 10 0 ACAERN CC[C@@H](C(N)=O)n1cc(N)c(C)n1 704870069 582496057 /nfs/dbraw/zinc/49/60/57/582496057.db2.gz YJZPFQPSBLFUIZ-ZETCQYMHSA-N 0 0 182.227 0.210 10 0 ACAERN Cc1nn(CCCCCO)cc1N 704866143 582496069 /nfs/dbraw/zinc/49/60/69/582496069.db2.gz AZXFJNQGYGNIAP-UHFFFAOYSA-N 0 0 183.255 0.936 10 0 ACAERN Cc1nn(CCC[C@@H](C)O)cc1N 704875232 582496076 /nfs/dbraw/zinc/49/60/76/582496076.db2.gz SHWSVPGJDZPBIL-SSDOTTSWSA-N 0 0 183.255 0.935 10 0 ACAERN CCOC(=O)[C@H](C)n1cc(N)c(C)n1 704866356 582496088 /nfs/dbraw/zinc/49/60/88/582496088.db2.gz DPVYQILXTFKGFI-ZETCQYMHSA-N 0 0 197.238 0.898 10 0 ACAERN COC[C@H](C)n1cc(N)c(C)n1 704875802 582496103 /nfs/dbraw/zinc/49/61/03/582496103.db2.gz VGOSWXCAAOCART-LURJTMIESA-N 0 0 169.228 0.981 10 0 ACAERN CCNC(=O)CCn1cc(N)c(C)n1 704868935 582496105 /nfs/dbraw/zinc/49/61/05/582496105.db2.gz SEYFGCXAKWLHMW-UHFFFAOYSA-N 0 0 196.254 0.300 10 0 ACAERN Cc1nn(C[C@@H]2CCC(=O)N2)cc1N 704868861 582496115 /nfs/dbraw/zinc/49/61/15/582496115.db2.gz QYZHCEFEUJLNCU-ZETCQYMHSA-N 0 0 194.238 0.052 10 0 ACAERN Cc1c(N)cnn1CCn1cncn1 704875091 582496117 /nfs/dbraw/zinc/49/61/17/582496117.db2.gz QBCWINWOAJZFET-UHFFFAOYSA-N 0 0 192.226 0.065 10 0 ACAERN CC[C@H](C(N)=O)n1cc(N)c(C)n1 704870067 582496133 /nfs/dbraw/zinc/49/61/33/582496133.db2.gz YJZPFQPSBLFUIZ-SSDOTTSWSA-N 0 0 182.227 0.210 10 0 ACAERN CCCNC(=O)Cn1cc(N)c(C)n1 704869638 582496135 /nfs/dbraw/zinc/49/61/35/582496135.db2.gz XQFBMARJNFNVPT-UHFFFAOYSA-N 0 0 196.254 0.300 10 0 ACAERN COC[C@@H](C)n1cc(N)c(C)n1 704875805 582496155 /nfs/dbraw/zinc/49/61/55/582496155.db2.gz VGOSWXCAAOCART-ZCFIWIBFSA-N 0 0 169.228 0.981 10 0 ACAERN Cc1c(N)cnn1C[C@@H]1CCC(=O)N1 704873389 582496160 /nfs/dbraw/zinc/49/61/60/582496160.db2.gz LJQSOQQPSJQOGH-ZETCQYMHSA-N 0 0 194.238 0.052 10 0 ACAERN Cc1c(N)cnn1CCCCCO 704894932 582496167 /nfs/dbraw/zinc/49/61/67/582496167.db2.gz GSFKLBQFCHIATI-UHFFFAOYSA-N 0 0 183.255 0.936 10 0 ACAERN CCOC(=O)[C@@H](C)n1cc(N)c(C)n1 704866355 582496173 /nfs/dbraw/zinc/49/61/73/582496173.db2.gz DPVYQILXTFKGFI-SSDOTTSWSA-N 0 0 197.238 0.898 10 0 ACAERN CCOC(=O)Cn1cc(N)c(C)n1 704868348 582496174 /nfs/dbraw/zinc/49/61/74/582496174.db2.gz OMYHZODBVKHECF-UHFFFAOYSA-N 0 0 183.211 0.337 10 0 ACAERN CCC(F)(F)Cn1cc(N)nn1 704746305 582496175 /nfs/dbraw/zinc/49/61/75/582496175.db2.gz YYYTVRHFJVIWSQ-UHFFFAOYSA-N 0 0 176.170 0.906 10 0 ACAERN Cc1c(N)cnn1C[C@H]1CCC(=O)N1 704873388 582496177 /nfs/dbraw/zinc/49/61/77/582496177.db2.gz LJQSOQQPSJQOGH-SSDOTTSWSA-N 0 0 194.238 0.052 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1C[C@H]2C[C@@]2(CO)C1 783776348 582496278 /nfs/dbraw/zinc/49/62/78/582496278.db2.gz AQNBEHMPSCKGBP-DKIAZLNASA-N 0 0 195.262 0.483 10 0 ACAERN Cc1nn(CC(C)(C)CO)cc1N 704896462 582496181 /nfs/dbraw/zinc/49/61/81/582496181.db2.gz NPJGDHBDPWJNRA-UHFFFAOYSA-N 0 0 183.255 0.792 10 0 ACAERN Cc1c(N)cnn1Cc1cnn(C)c1 704876262 582496183 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COC(=O)c1n[nH]nc1C1CCC1 260927329 582696232 /nfs/dbraw/zinc/69/62/32/582696232.db2.gz WNUGUPZQMVROMB-UHFFFAOYSA-N 0 0 181.195 0.859 10 0 ACAERN COC(=O)c1n[nH]nc1-c1cc[nH]c1 260996757 582696248 /nfs/dbraw/zinc/69/62/48/582696248.db2.gz UPDZRZYOFDINDG-UHFFFAOYSA-N 0 0 192.178 0.586 10 0 ACAERN COC(=O)c1cnc(C2CC2)[nH]c1=O 260807756 582696260 /nfs/dbraw/zinc/69/62/60/582696260.db2.gz RCYFMKCEPQYJCW-UHFFFAOYSA-N 0 0 194.190 0.846 10 0 ACAERN COC(=O)c1n[nH]nc1-c1cocn1 260928258 582696339 /nfs/dbraw/zinc/69/63/39/582696339.db2.gz GVWNBXJVDOYQHG-UHFFFAOYSA-N 0 0 194.150 0.246 10 0 ACAERN COC(=O)c1n[nH]nc1-c1cnoc1 260976700 582696453 /nfs/dbraw/zinc/69/64/53/582696453.db2.gz PBTPZNMLGAFRFU-UHFFFAOYSA-N 0 0 194.150 0.246 10 0 ACAERN COC(=O)c1n[nH]nc1C(C)(C)C 261008115 582696466 /nfs/dbraw/zinc/69/64/66/582696466.db2.gz VKUSGBDEYGMPOI-UHFFFAOYSA-N 0 0 183.211 0.889 10 0 ACAERN CCOC(=O)C(F)(F)CN(C)C 260950044 582696492 /nfs/dbraw/zinc/69/64/92/582696492.db2.gz GQHYORAMRYBRLN-UHFFFAOYSA-N 0 0 181.182 0.746 10 0 ACAERN COC(=O)c1n[nH]nc1-c1ccc[nH]1 260925499 582696514 /nfs/dbraw/zinc/69/65/14/582696514.db2.gz GPIAYPLTELKWNP-UHFFFAOYSA-N 0 0 192.178 0.586 10 0 ACAERN O=C(c1ccnnc1)N1CCCC1 158334145 582697363 /nfs/dbraw/zinc/69/73/63/582697363.db2.gz KVIFGMMOYVEKEM-UHFFFAOYSA-N 0 0 177.207 0.713 10 0 ACAERN COC(=O)CCn1cnc(C=O)c1 229394428 582698666 /nfs/dbraw/zinc/69/86/66/582698666.db2.gz YLADOCNTCWQYCC-UHFFFAOYSA-N 0 0 182.179 0.259 10 0 ACAERN COC(=O)CCCC(=O)N(C)OC 137821586 582698681 /nfs/dbraw/zinc/69/86/81/582698681.db2.gz IDXBDXFBJUZQQR-UHFFFAOYSA-N 0 0 189.211 0.350 10 0 ACAERN C/C=C\C(=O)NCC1CC(O)C1 217532495 582698769 /nfs/dbraw/zinc/69/87/69/582698769.db2.gz DZYFKMYLBDCCAM-IHWYPQMZSA-N 0 0 169.224 0.450 10 0 ACAERN CNS(=O)(=O)Cc1ccco1 228983838 582698832 /nfs/dbraw/zinc/69/88/32/582698832.db2.gz AJKKGXFAOWSREQ-UHFFFAOYSA-N 0 0 175.209 0.329 10 0 ACAERN C[C@H]1CN(c2cccnn2)C[C@@H]1O 201621184 582699053 /nfs/dbraw/zinc/69/90/53/582699053.db2.gz XEACQDFBEMFTCO-YUMQZZPRSA-N 0 0 179.223 0.294 10 0 ACAERN CC(=O)CCC(=O)Nc1cnoc1 203578622 582699713 /nfs/dbraw/zinc/69/97/13/582699713.db2.gz AZGMCMQEWPSULO-UHFFFAOYSA-N 0 0 182.179 0.982 10 0 ACAERN CC[C@H](CS(C)(=O)=O)OC 220200997 582699751 /nfs/dbraw/zinc/69/97/51/582699751.db2.gz HATFQZUUOGOMSR-ZCFIWIBFSA-N 0 0 166.242 0.456 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)Nc1ccon1 336530887 582699798 /nfs/dbraw/zinc/69/97/98/582699798.db2.gz YQPMKBNOCWPEQA-RQJHMYQMSA-N 0 0 195.222 1.452 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)Nc1ccon1 336530886 582699875 /nfs/dbraw/zinc/69/98/75/582699875.db2.gz YQPMKBNOCWPEQA-RNFRBKRXSA-N 0 0 195.222 1.452 10 0 ACAERN CC[C@@H](CS(C)(=O)=O)OC 220200927 582699878 /nfs/dbraw/zinc/69/98/78/582699878.db2.gz HATFQZUUOGOMSR-LURJTMIESA-N 0 0 166.242 0.456 10 0 ACAERN c1cnc(NCC2COC2)cn1 527531445 582700148 /nfs/dbraw/zinc/70/01/48/582700148.db2.gz BHTBYBFJCMJXNB-UHFFFAOYSA-N 0 0 165.196 0.535 10 0 ACAERN CCn1ccc(NC(=O)CSC)n1 598095478 582700151 /nfs/dbraw/zinc/70/01/51/582700151.db2.gz BELHAQRDYWWEJI-UHFFFAOYSA-N 0 0 199.279 1.205 10 0 ACAERN CC[C@H](C)NC(=O)Cn1cc(N)cn1 19810513 582703257 /nfs/dbraw/zinc/70/32/57/582703257.db2.gz GVECYZZTHPCXPF-ZETCQYMHSA-N 0 0 196.254 0.380 10 0 ACAERN O=C(Nc1ccon1)N[C@H]1CC12CC2 335140123 582700363 /nfs/dbraw/zinc/70/03/63/582700363.db2.gz DGTXVSULIJWCIY-LURJTMIESA-N 0 0 193.206 1.349 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)Nc1ccon1 336530885 582700427 /nfs/dbraw/zinc/70/04/27/582700427.db2.gz YQPMKBNOCWPEQA-NKWVEPMBSA-N 0 0 195.222 1.452 10 0 ACAERN O=C(Nc1ccon1)N[C@@H]1CC12CC2 335140125 582700446 /nfs/dbraw/zinc/70/04/46/582700446.db2.gz DGTXVSULIJWCIY-ZCFIWIBFSA-N 0 0 193.206 1.349 10 0 ACAERN COC(=O)c1cc(NCCF)ncn1 603367061 582700463 /nfs/dbraw/zinc/70/04/63/582700463.db2.gz PCJFQBBWZLMJOX-UHFFFAOYSA-N 0 0 199.185 0.645 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)Nc1ccon1 336530884 582700522 /nfs/dbraw/zinc/70/05/22/582700522.db2.gz YQPMKBNOCWPEQA-BQBZGAKWSA-N 0 0 195.222 1.452 10 0 ACAERN CC(C)(NC(=O)CO)C(F)F 17503817 582701428 /nfs/dbraw/zinc/70/14/28/582701428.db2.gz IBMVNDRITFTDBW-UHFFFAOYSA-N 0 0 167.155 0.139 10 0 ACAERN CNC(=O)NC(C)(C)C(F)F 17503902 582701443 /nfs/dbraw/zinc/70/14/43/582701443.db2.gz OSAORNPDKZKEJB-UHFFFAOYSA-N 0 0 166.171 0.959 10 0 ACAERN CC[C@@H](C)NC(=O)Cn1cc(N)cn1 19810509 582703242 /nfs/dbraw/zinc/70/32/42/582703242.db2.gz GVECYZZTHPCXPF-SSDOTTSWSA-N 0 0 196.254 0.380 10 0 ACAERN CCN1CCC(=O)[C@]12CCOC2 606250082 582703598 /nfs/dbraw/zinc/70/35/98/582703598.db2.gz MFHNKUMAHLJZIY-SECBINFHSA-N 0 0 169.224 0.440 10 0 ACAERN CCC1(O)CCS(=O)(=O)CC1 606253801 582703615 /nfs/dbraw/zinc/70/36/15/582703615.db2.gz ODNSHBUNKQAEDH-UHFFFAOYSA-N 0 0 178.253 0.336 10 0 ACAERN CN1CCC(=O)[C@]12CCOC2 606245305 582703710 /nfs/dbraw/zinc/70/37/10/582703710.db2.gz QOWNGMXRYZWNOT-MRVPVSSYSA-N 0 0 155.197 0.050 10 0 ACAERN CN1CCC(=O)[C@]12CCSC2 606252172 582703720 /nfs/dbraw/zinc/70/37/20/582703720.db2.gz VRFSXIYQAPNXOW-MRVPVSSYSA-N 0 0 171.265 0.767 10 0 ACAERN CN1CCC(=O)[C@@]12CCOC2 606245306 582703958 /nfs/dbraw/zinc/70/39/58/582703958.db2.gz QOWNGMXRYZWNOT-QMMMGPOBSA-N 0 0 155.197 0.050 10 0 ACAERN CN1CCC(=O)[C@@]12CCSC2 606252173 582704041 /nfs/dbraw/zinc/70/40/41/582704041.db2.gz VRFSXIYQAPNXOW-QMMMGPOBSA-N 0 0 171.265 0.767 10 0 ACAERN CCN1CCC(=O)[C@@]12CCOC2 606250083 582704158 /nfs/dbraw/zinc/70/41/58/582704158.db2.gz MFHNKUMAHLJZIY-VIFPVBQESA-N 0 0 169.224 0.440 10 0 ACAERN C[C@@H](CO)CSc1ncnn1C 164708054 582705197 /nfs/dbraw/zinc/70/51/97/582705197.db2.gz CAKUPYRXDRPTKT-LURJTMIESA-N 0 0 187.268 0.536 10 0 ACAERN CCO/C=C/C(=O)C(=O)OC 34260233 582708904 /nfs/dbraw/zinc/70/89/04/582708904.db2.gz WPXDGHPUISYMNL-SNAWJCMRSA-N 0 0 158.153 0.279 10 0 ACAERN O=C(C=C(O)[C@@H]1CCOC1)C1CC1 229650912 582705982 /nfs/dbraw/zinc/70/59/82/582705982.db2.gz VAXYZFCKNQZUJS-MRVPVSSYSA-N 0 0 182.219 0.961 10 0 ACAERN COCC(=O)C=C(O)[C@H]1CCOC1 229650757 582706023 /nfs/dbraw/zinc/70/60/23/582706023.db2.gz UHDNDAOFUOVJRS-ZETCQYMHSA-N 0 0 186.207 0.198 10 0 ACAERN O=C(C=C(O)[C@H]1CCOC1)C1CC1 229650922 582706053 /nfs/dbraw/zinc/70/60/53/582706053.db2.gz VAXYZFCKNQZUJS-QMMMGPOBSA-N 0 0 182.219 0.961 10 0 ACAERN COC(CC(=O)[C@H]1CCOC1)OC 229650944 582706305 /nfs/dbraw/zinc/70/63/05/582706305.db2.gz YTJGBXRRJWJCRU-ZETCQYMHSA-N 0 0 188.223 0.601 10 0 ACAERN O=C(C=C(O)[C@H]1CCOC1)C(F)F 229651200 582706139 /nfs/dbraw/zinc/70/61/39/582706139.db2.gz PVCFZWDOCWZOJF-YFKPBYRVSA-N 0 0 192.161 0.816 10 0 ACAERN COC(CC(=O)[C@@H]1CCOC1)OC 229650937 582706529 /nfs/dbraw/zinc/70/65/29/582706529.db2.gz YTJGBXRRJWJCRU-SSDOTTSWSA-N 0 0 188.223 0.601 10 0 ACAERN O=C(C=C(O)[C@@H]1CCOC1)C(F)F 229651190 582706674 /nfs/dbraw/zinc/70/66/74/582706674.db2.gz PVCFZWDOCWZOJF-RXMQYKEDSA-N 0 0 192.161 0.816 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)NC(C)C 201818150 582707016 /nfs/dbraw/zinc/70/70/16/582707016.db2.gz CVIDLMWJOHXJRF-YUMQZZPRSA-N 0 0 173.256 0.918 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)NC(C)C 201818176 582707295 /nfs/dbraw/zinc/70/72/95/582707295.db2.gz CVIDLMWJOHXJRF-HTQZYQBOSA-N 0 0 173.256 0.918 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N[C@H]1C=CCC1 824966033 582707348 /nfs/dbraw/zinc/70/73/48/582707348.db2.gz WYFZHQDHDLXELR-DJLDLDEBSA-N 0 0 181.235 0.856 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)NC(C)C 201818201 582707463 /nfs/dbraw/zinc/70/74/63/582707463.db2.gz CVIDLMWJOHXJRF-JGVFFNPUSA-N 0 0 173.256 0.918 10 0 ACAERN CCOCCOC(=O)CCC(C)=O 139874196 582707585 /nfs/dbraw/zinc/70/75/85/582707585.db2.gz DWPAFOSXGDTHIY-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N[C@@H]1C=CCC1 824966034 582707661 /nfs/dbraw/zinc/70/76/61/582707661.db2.gz WYFZHQDHDLXELR-IWSPIJDZSA-N 0 0 181.235 0.856 10 0 ACAERN c1nc(CN2CCOCC2)co1 200593455 582707704 /nfs/dbraw/zinc/70/77/04/582707704.db2.gz SUWBPJYFRIKNPU-UHFFFAOYSA-N 0 0 168.196 0.507 10 0 ACAERN CC(=O)NCC[C@@H]1CCOC1 204249531 582708152 /nfs/dbraw/zinc/70/81/52/582708152.db2.gz YXAITMNBUJEFNM-MRVPVSSYSA-N 0 0 157.213 0.549 10 0 ACAERN O=S([O-])CC[NH+]1CCCC1 204303978 582708681 /nfs/dbraw/zinc/70/86/81/582708681.db2.gz QTYFFBGXEPEFBJ-UHFFFAOYSA-N 0 0 163.242 0.304 10 0 ACAERN O=C([O-])c1cc(C[NH2+]C2CC2)on1 232422779 582708919 /nfs/dbraw/zinc/70/89/19/582708919.db2.gz JNSGFVFHXIMJGZ-UHFFFAOYSA-N 0 0 182.179 0.625 10 0 ACAERN C1C[C@H]2CNc3nnnn3[C@H]2C1 232452510 582709370 /nfs/dbraw/zinc/70/93/70/582709370.db2.gz HXCZSNRQHWZHDB-WDSKDSINSA-N 0 0 165.200 0.440 10 0 ACAERN C1C[C@H]2CNc3nnnn3[C@@H]2C1 232452492 582709818 /nfs/dbraw/zinc/70/98/18/582709818.db2.gz HXCZSNRQHWZHDB-NTSWFWBYSA-N 0 0 165.200 0.440 10 0 ACAERN c1nc2n(n1)[C@H]([C@@H]1CCOC1)CCN2 232462300 582710276 /nfs/dbraw/zinc/71/02/76/582710276.db2.gz KLNYHYVEQZUYCE-SFYZADRCSA-N 0 0 194.238 0.671 10 0 ACAERN Nc1ccc(=O)n(Cc2cnoc2)c1 37676438 582710705 /nfs/dbraw/zinc/71/07/05/582710705.db2.gz FZVUJJFRRKHQGG-UHFFFAOYSA-N 0 0 191.190 0.467 10 0 ACAERN CO[C@H](C)C(=O)NCCCF 378936327 582711881 /nfs/dbraw/zinc/71/18/81/582711881.db2.gz DKFRXGNQGGEAGK-ZCFIWIBFSA-N 0 0 163.192 0.497 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H](C)[C@H](C)CO 378808524 582711772 /nfs/dbraw/zinc/71/17/72/582711772.db2.gz YHXJSVHQTAKFIB-KDXUFGMBSA-N 0 0 185.267 0.776 10 0 ACAERN C[C@@H](O)CC[NH2+]CC1(F)CC1 378980562 582712294 /nfs/dbraw/zinc/71/22/94/582712294.db2.gz ROOYSLXXOZHJSY-SSDOTTSWSA-N 0 0 161.220 0.849 10 0 ACAERN CCNS(=O)(=O)CCCCF 378965944 582712326 /nfs/dbraw/zinc/71/23/26/582712326.db2.gz BJIBFRMTQSHZMC-UHFFFAOYSA-N 0 0 183.248 0.675 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)COC(F)F 378810338 582712331 /nfs/dbraw/zinc/71/23/31/582712331.db2.gz ZVQZQAHJOYYSMO-RFZPGFLSSA-N 0 0 179.166 0.750 10 0 ACAERN C[C@H](O)C[C@@H](C)NC(=O)[C@@H]1C[C@H]1C 378800696 582712343 /nfs/dbraw/zinc/71/23/43/582712343.db2.gz UBHCTIIWHYQFEI-LURQLKTLSA-N 0 0 185.267 0.918 10 0 ACAERN C[C@@H](O)C[C@@H](C)NC(=O)[C@@H]1C[C@H]1C 378800693 582712425 /nfs/dbraw/zinc/71/24/25/582712425.db2.gz UBHCTIIWHYQFEI-FNCVBFRFSA-N 0 0 185.267 0.918 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H](C)[C@@H](C)CO 378808525 582712432 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CNC(=O)[C@@H](C)NC(=O)/C=C\C1CC1 742567896 582735059 /nfs/dbraw/zinc/73/50/59/582735059.db2.gz UZDCDKWUAIOUJP-KXTMECRCSA-N 0 0 196.250 0.203 10 0 ACAERN CC(C)(NC(=O)/C=C\C1CC1)C(N)=O 742571299 582735121 /nfs/dbraw/zinc/73/51/21/582735121.db2.gz IGWUVMLLFJNENC-WAYWQWQTSA-N 0 0 196.250 0.333 10 0 ACAERN O=C(/C=C\C1CC1)N1CCC[C@H](O)C1 742527329 582735158 /nfs/dbraw/zinc/73/51/58/582735158.db2.gz KSSWEUYCZVTVJB-OMMCCPJFSA-N 0 0 195.262 0.936 10 0 ACAERN CNC(=O)[C@@H](C)NC(=O)/C=C/C1CC1 742567898 582735212 /nfs/dbraw/zinc/73/52/12/582735212.db2.gz UZDCDKWUAIOUJP-WEWAHIQMSA-N 0 0 196.250 0.203 10 0 ACAERN O=C(/C=C\C1CC1)NCc1cc[nH]n1 742540907 582735228 /nfs/dbraw/zinc/73/52/28/582735228.db2.gz SUWLBOSMHIGJEX-ARJAWSKDSA-N 0 0 191.234 0.992 10 0 ACAERN O=C(/C=C/C1CC1)N1CCC[C@@H](O)C1 742527327 582735312 /nfs/dbraw/zinc/73/53/12/582735312.db2.gz KSSWEUYCZVTVJB-BRAIEQGRSA-N 0 0 195.262 0.936 10 0 ACAERN CC(C)(NC(=O)/C=C/C1CC1)C(N)=O 742571298 582735375 /nfs/dbraw/zinc/73/53/75/582735375.db2.gz 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/nfs/dbraw/zinc/73/55/72/582735572.db2.gz RWUFOPZUJFZLGX-WAYWQWQTSA-N 0 0 196.250 0.334 10 0 ACAERN O=C(/C=C\C1CC1)N1CCC[C@@H](O)C1 742527332 582735598 /nfs/dbraw/zinc/73/55/98/582735598.db2.gz KSSWEUYCZVTVJB-WWQCOOJYSA-N 0 0 195.262 0.936 10 0 ACAERN O=C(/C=C\C1CC1)NCc1ncc[nH]1 742663496 582736176 /nfs/dbraw/zinc/73/61/76/582736176.db2.gz QUOIVKFMVZECDT-ARJAWSKDSA-N 0 0 191.234 0.992 10 0 ACAERN O=C(/C=C/C1CC1)NCc1nc[nH]n1 742658740 582736191 /nfs/dbraw/zinc/73/61/91/582736191.db2.gz CQDUNSIVXAUIDQ-ONEGZZNKSA-N 0 0 192.222 0.387 10 0 ACAERN O=C(/C=C\C1CC1)NCc1nc[nH]n1 742658739 582736249 /nfs/dbraw/zinc/73/62/49/582736249.db2.gz CQDUNSIVXAUIDQ-ARJAWSKDSA-N 0 0 192.222 0.387 10 0 ACAERN O=C(/C=C/C1CC1)NCc1ncc[nH]1 742663497 582736290 /nfs/dbraw/zinc/73/62/90/582736290.db2.gz QUOIVKFMVZECDT-ONEGZZNKSA-N 0 0 191.234 0.992 10 0 ACAERN CCOCCOC(=O)c1ccnn1C 743223783 582736692 /nfs/dbraw/zinc/73/66/92/582736692.db2.gz APPKCVKFCMYLTQ-UHFFFAOYSA-N 0 0 198.222 0.613 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)c1ncccn1 743306169 582737036 /nfs/dbraw/zinc/73/70/36/582737036.db2.gz GZZUTMDWIUSUKA-HTQZYQBOSA-N 0 0 191.234 0.862 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)c1ncccn1 743306172 582737152 /nfs/dbraw/zinc/73/71/52/582737152.db2.gz GZZUTMDWIUSUKA-JGVFFNPUSA-N 0 0 191.234 0.862 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)c1ncccn1 743306173 582737408 /nfs/dbraw/zinc/73/74/08/582737408.db2.gz GZZUTMDWIUSUKA-SFYZADRCSA-N 0 0 191.234 0.862 10 0 ACAERN CC(C)(O)CNC(=O)C1=COCCC1 743766732 582737842 /nfs/dbraw/zinc/73/78/42/582737842.db2.gz SBVKNTKVOAJTDQ-UHFFFAOYSA-N 0 0 199.250 0.568 10 0 ACAERN CN(CCS(C)(=O)=O)C1CCC1 743852753 582738212 /nfs/dbraw/zinc/73/82/12/582738212.db2.gz FGWVEULNYATMDB-UHFFFAOYSA-N 0 0 191.296 0.515 10 0 ACAERN Cn1ccnc1C(=O)NCCC1CC1 743814387 582738391 /nfs/dbraw/zinc/73/83/91/582738391.db2.gz GIKKBQJYTQFOHA-UHFFFAOYSA-N 0 0 193.250 0.950 10 0 ACAERN Cc1c(C(=O)OCC2CC2)nnn1C 744046541 582739118 /nfs/dbraw/zinc/73/91/18/582739118.db2.gz FBUKKNDGOJEHRD-UHFFFAOYSA-N 0 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Cc1ccc(C(=O)OCCO)c(=O)[nH]1 744544063 582742570 /nfs/dbraw/zinc/74/25/70/582742570.db2.gz CAURQYYPCRKMDX-UHFFFAOYSA-N 0 0 197.190 0.245 10 0 ACAERN Cc1cnc(COC(=O)C(C)(C)O)o1 744912244 582742749 /nfs/dbraw/zinc/74/27/49/582742749.db2.gz VMYQWWWXJFXBDB-UHFFFAOYSA-N 0 0 199.206 0.797 10 0 ACAERN O=C(OCc1ccon1)[C@@H]1CCOC1 744872014 582742806 /nfs/dbraw/zinc/74/28/06/582742806.db2.gz FZXCBXXTBUGIMR-SSDOTTSWSA-N 0 0 197.190 0.754 10 0 ACAERN O=C1NC[C@@H](C(=O)OCCC2CC2)N1 745001042 582743292 /nfs/dbraw/zinc/74/32/92/582743292.db2.gz STFCZNRYMWMVQU-ZETCQYMHSA-N 0 0 198.222 0.011 10 0 ACAERN O=C1NC[C@H](C(=O)OCC2CCC2)N1 745001111 582743062 /nfs/dbraw/zinc/74/30/62/582743062.db2.gz VMWPHVVPEPTFHS-SSDOTTSWSA-N 0 0 198.222 0.011 10 0 ACAERN O=C1NC[C@@H](C(=O)OCC2CCC2)N1 745001112 582743308 /nfs/dbraw/zinc/74/33/08/582743308.db2.gz VMWPHVVPEPTFHS-ZETCQYMHSA-N 0 0 198.222 0.011 10 0 ACAERN O=C(OCCO)c1cc(O)ccc1O 745075953 582743407 /nfs/dbraw/zinc/74/34/07/582743407.db2.gz FWEMKVRFTPHZSI-UHFFFAOYSA-N 0 0 198.174 0.247 10 0 ACAERN CCNC(=O)COC(=O)/C=C\C1CC1 745551844 582743594 /nfs/dbraw/zinc/74/35/94/582743594.db2.gz FHYHQRGGJWVUSE-WAYWQWQTSA-N 0 0 197.234 0.632 10 0 ACAERN CCNC(=O)COC(=O)/C=C/C1CC1 745551843 582743655 /nfs/dbraw/zinc/74/36/55/582743655.db2.gz FHYHQRGGJWVUSE-AATRIKPKSA-N 0 0 197.234 0.632 10 0 ACAERN O=C1NC[C@H](C(=O)OCCC2CC2)N1 745001041 582743837 /nfs/dbraw/zinc/74/38/37/582743837.db2.gz STFCZNRYMWMVQU-SSDOTTSWSA-N 0 0 198.222 0.011 10 0 ACAERN Cc1[nH]nc(C(=O)OCCCO)c1C 745042532 582743964 /nfs/dbraw/zinc/74/39/64/582743964.db2.gz HXXSXDWQCHVNKH-UHFFFAOYSA-N 0 0 198.222 0.566 10 0 ACAERN O=C(/C=C/C1CC1)O[C@H]1CCOC1=O 745558813 582745148 /nfs/dbraw/zinc/74/51/48/582745148.db2.gz PKRVGIZWBNEPFD-RTMURIBGSA-N 0 0 196.202 0.811 10 0 ACAERN CC[C@@H](OC(=O)/C=C/C1CC1)C(N)=O 745558747 582744358 /nfs/dbraw/zinc/74/43/58/582744358.db2.gz OKDPIBJZZKBOLA-HQZHTGGTSA-N 0 0 197.234 0.760 10 0 ACAERN C=CC(=O)NCCC(=O)N[C@@H]1C[C@H]1C 746160759 582744394 /nfs/dbraw/zinc/74/43/94/582744394.db2.gz FVISYWRWPMTOMT-HTQZYQBOSA-N 0 0 196.250 0.203 10 0 ACAERN CC[C@H](OC(=O)/C=C/C1CC1)C(N)=O 745558746 582744597 /nfs/dbraw/zinc/74/45/97/582744597.db2.gz OKDPIBJZZKBOLA-GJIOHYHPSA-N 0 0 197.234 0.760 10 0 ACAERN CCCN(C)C(=O)c1cc[n+]([O-])cc1 745779115 582744647 /nfs/dbraw/zinc/74/46/47/582744647.db2.gz AJNARNWHEWRRCI-UHFFFAOYSA-N 0 0 194.234 0.802 10 0 ACAERN O=C(/C=C\C1CC1)O[C@@H]1CCOC1=O 745558816 582744652 /nfs/dbraw/zinc/74/46/52/582744652.db2.gz PKRVGIZWBNEPFD-TUUFMJSCSA-N 0 0 196.202 0.811 10 0 ACAERN O=C(/C=C/C1CC1)O[C@@H]1CCOC1=O 745558812 582744805 /nfs/dbraw/zinc/74/48/05/582744805.db2.gz PKRVGIZWBNEPFD-MPJRPATESA-N 0 0 196.202 0.811 10 0 ACAERN CCCCn1nnnc1COC(C)=O 745884794 582744826 /nfs/dbraw/zinc/74/48/26/582744826.db2.gz DOYVRHKAHBJAHZ-UHFFFAOYSA-N 0 0 198.226 0.536 10 0 ACAERN CC[C@@H](OC(=O)/C=C\C1CC1)C(N)=O 745558748 582744993 /nfs/dbraw/zinc/74/49/93/582744993.db2.gz OKDPIBJZZKBOLA-RPSMYOMKSA-N 0 0 197.234 0.760 10 0 ACAERN CC(C)=CC(=O)O[C@@H](C)C(=O)N(C)C 745918310 582745033 /nfs/dbraw/zinc/74/50/33/582745033.db2.gz AZXKMZJWQSRUEL-QMMMGPOBSA-N 0 0 199.250 0.973 10 0 ACAERN CC[C@H](OC(=O)/C=C\C1CC1)C(N)=O 745558749 582745269 /nfs/dbraw/zinc/74/52/69/582745269.db2.gz OKDPIBJZZKBOLA-SLGIHZDVSA-N 0 0 197.234 0.760 10 0 ACAERN CC(C)=CC(=O)O[C@H](C)C(=O)N(C)C 745918309 582745274 /nfs/dbraw/zinc/74/52/74/582745274.db2.gz AZXKMZJWQSRUEL-MRVPVSSYSA-N 0 0 199.250 0.973 10 0 ACAERN O=C(/C=C\C1CC1)O[C@H]1CCOC1=O 745558817 582745278 /nfs/dbraw/zinc/74/52/78/582745278.db2.gz PKRVGIZWBNEPFD-VEMNSZJBSA-N 0 0 196.202 0.811 10 0 ACAERN O=C(/C=C\C1CC1)NCC1(O)CCC1 746288433 582745317 /nfs/dbraw/zinc/74/53/17/582745317.db2.gz OPSNYPDTEYZQOA-PLNGDYQASA-N 0 0 195.262 0.984 10 0 ACAERN C[C@@H](O)CCNC(=O)C1=CCCCO1 746279560 582745452 /nfs/dbraw/zinc/74/54/52/582745452.db2.gz BYAJSLXNDITLKO-MRVPVSSYSA-N 0 0 199.250 0.568 10 0 ACAERN C[C@@H](CCO)NC(=O)C1=COCCC1 746227316 582745539 /nfs/dbraw/zinc/74/55/39/582745539.db2.gz RWOFYHWGYCTSTF-QMMMGPOBSA-N 0 0 199.250 0.568 10 0 ACAERN C=CC(=O)NCCC(=O)NC1CCC1 746166561 582745667 /nfs/dbraw/zinc/74/56/67/582745667.db2.gz FSRMQVUBTKNFJL-UHFFFAOYSA-N 0 0 196.250 0.347 10 0 ACAERN O=C(/C=C/C1CC1)NCC1(O)CCC1 746288434 582745870 /nfs/dbraw/zinc/74/58/70/582745870.db2.gz OPSNYPDTEYZQOA-SNAWJCMRSA-N 0 0 195.262 0.984 10 0 ACAERN C[C@H](CCO)NC(=O)C1=COCCC1 746227315 582745896 /nfs/dbraw/zinc/74/58/96/582745896.db2.gz RWOFYHWGYCTSTF-MRVPVSSYSA-N 0 0 199.250 0.568 10 0 ACAERN CCCN(CC)CCS(C)(=O)=O 746650309 582746695 /nfs/dbraw/zinc/74/66/95/582746695.db2.gz CBFHNFKLCXYORI-UHFFFAOYSA-N 0 0 193.312 0.763 10 0 ACAERN CCCC(=O)NCC(=O)OC1CCC1 747772878 582750097 /nfs/dbraw/zinc/75/00/97/582750097.db2.gz OTONLMFYDPZYJX-UHFFFAOYSA-N 0 0 199.250 0.998 10 0 ACAERN CC(C)CC(=O)OCC(=O)N1CCC1 746901112 582747066 /nfs/dbraw/zinc/74/70/66/582747066.db2.gz FDZFBTWDODRVBA-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CCCCC(=O)OCC(=O)N1CCC1 746902697 582747115 /nfs/dbraw/zinc/74/71/15/582747115.db2.gz CULDBAMQFRWDRV-UHFFFAOYSA-N 0 0 199.250 0.952 10 0 ACAERN O=C(C1=COCCC1)N1CC[C@@H](O)C1 746635306 582747131 /nfs/dbraw/zinc/74/71/31/582747131.db2.gz AFCKJNOBZVZIKU-SECBINFHSA-N 0 0 197.234 0.274 10 0 ACAERN CCN(C)C(=O)COC(=O)CC1CC1 746563366 582747296 /nfs/dbraw/zinc/74/72/96/582747296.db2.gz CHYIIYAFEMRKAO-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CC[C@H](C)C(=O)OCC(=O)N1CCC1 746908143 582748223 /nfs/dbraw/zinc/74/82/23/582748223.db2.gz GZNXJCIHRHVFNZ-QMMMGPOBSA-N 0 0 199.250 0.808 10 0 ACAERN O=C(CC1CC1)OCC(=O)N1CCC1 746954063 582748263 /nfs/dbraw/zinc/74/82/63/582748263.db2.gz GFIHORJWFFQNLK-UHFFFAOYSA-N 0 0 197.234 0.562 10 0 ACAERN CC[C@@H](C)C(=O)OCC(=O)N1CCC1 746908142 582748372 /nfs/dbraw/zinc/74/83/72/582748372.db2.gz GZNXJCIHRHVFNZ-MRVPVSSYSA-N 0 0 199.250 0.808 10 0 ACAERN CC1(C)CCN1C(=O)Cn1ccnc1 747400498 582749481 /nfs/dbraw/zinc/74/94/81/582749481.db2.gz UDIXXPASHCNKGM-UHFFFAOYSA-N 0 0 193.250 0.894 10 0 ACAERN CCN(CC(=O)NC)c1cccnn1 747621268 582749516 /nfs/dbraw/zinc/74/95/16/582749516.db2.gz NCUOVJKSIGCSSV-UHFFFAOYSA-N 0 0 194.238 0.049 10 0 ACAERN O=C(COC(=O)[C@@H]1CCCO1)C1CC1 747680538 582749801 /nfs/dbraw/zinc/74/98/01/582749801.db2.gz JUQVQDNZUZBDCI-VIFPVBQESA-N 0 0 198.218 0.688 10 0 ACAERN NC(=O)CCCOC(=O)C1CC=CC1 747789968 582749836 /nfs/dbraw/zinc/74/98/36/582749836.db2.gz ASTBIYHVKJNWAD-UHFFFAOYSA-N 0 0 197.234 0.761 10 0 ACAERN Oc1c[nH]c(NN=c2cccc[nH]2)c1 747628651 582749877 /nfs/dbraw/zinc/74/98/77/582749877.db2.gz XKBDVWONEFOVFU-UHFFFAOYSA-N 0 0 190.206 0.852 10 0 ACAERN OC1C=C(N=Nc2cccnn2)NC1 747631829 582749996 /nfs/dbraw/zinc/74/99/96/582749996.db2.gz AIIWHLZHBUVEGT-UHFFFAOYSA-N 0 0 191.194 0.247 10 0 ACAERN NC(=O)CCCOC(=O)C1CCCC1 747790274 582750085 /nfs/dbraw/zinc/75/00/85/582750085.db2.gz LUOXCFQXZWBOJY-UHFFFAOYSA-N 0 0 199.250 0.985 10 0 ACAERN CCOCC(=O)OCc1cncn1C 747780686 582750087 /nfs/dbraw/zinc/75/00/87/582750087.db2.gz GOLBPWRRLSTYEN-UHFFFAOYSA-N 0 0 198.222 0.500 10 0 ACAERN COC(=O)CN(CCC(C)=O)C1CC1 747656938 582750136 /nfs/dbraw/zinc/75/01/36/582750136.db2.gz MBTRAAGDRAKRTK-UHFFFAOYSA-N 0 0 199.250 0.603 10 0 ACAERN OC1C=C(N=Nc2ncccn2)NC1 747629125 582750207 /nfs/dbraw/zinc/75/02/07/582750207.db2.gz DGOGQYSQABJYBN-UHFFFAOYSA-N 0 0 191.194 0.247 10 0 ACAERN CCC(=O)NC[C@H](O)c1ccccn1 747639107 582750246 /nfs/dbraw/zinc/75/02/46/582750246.db2.gz DGZXCPDGPWLAOF-VIFPVBQESA-N 0 0 194.234 0.641 10 0 ACAERN OC1C=C(N=Nc2cnccn2)NC1 747630527 582750308 /nfs/dbraw/zinc/75/03/08/582750308.db2.gz VXSLKURDCWPGCL-UHFFFAOYSA-N 0 0 191.194 0.247 10 0 ACAERN CCC(=O)NC[C@@H](O)c1ccccn1 747639105 582750341 /nfs/dbraw/zinc/75/03/41/582750341.db2.gz DGZXCPDGPWLAOF-SECBINFHSA-N 0 0 194.234 0.641 10 0 ACAERN O=C(COC(=O)[C@H]1CCCO1)C1CC1 747680537 582750430 /nfs/dbraw/zinc/75/04/30/582750430.db2.gz JUQVQDNZUZBDCI-SECBINFHSA-N 0 0 198.218 0.688 10 0 ACAERN C[C@@H](C(=O)O[C@@H]1CCOC1=O)C1CC1 748141048 582750660 /nfs/dbraw/zinc/75/06/60/582750660.db2.gz GFCKRPADSOZRJR-HTRCEHHLSA-N 0 0 198.218 0.891 10 0 ACAERN C[C@@H](C(=O)O[C@H]1CCOC1=O)C1CC1 748141052 582750810 /nfs/dbraw/zinc/75/08/10/582750810.db2.gz GFCKRPADSOZRJR-SVRRBLITSA-N 0 0 198.218 0.891 10 0 ACAERN C[C@H](C(=O)O[C@H]1CCOC1=O)C1CC1 748141057 582751203 /nfs/dbraw/zinc/75/12/03/582751203.db2.gz GFCKRPADSOZRJR-XPUUQOCRSA-N 0 0 198.218 0.891 10 0 ACAERN C[C@H](C(=O)O[C@@H]1CCOC1=O)C1CC1 748141050 582751391 /nfs/dbraw/zinc/75/13/91/582751391.db2.gz GFCKRPADSOZRJR-POYBYMJQSA-N 0 0 198.218 0.891 10 0 ACAERN CCN(CC(N)=O)C(=O)/C=C\C1CC1 789696422 582753084 /nfs/dbraw/zinc/75/30/84/582753084.db2.gz VCCCAWIKNZOOTM-WAYWQWQTSA-N 0 0 196.250 0.286 10 0 ACAERN CCN(CC(N)=O)C(=O)/C=C/C1CC1 789696421 582753521 /nfs/dbraw/zinc/75/35/21/582753521.db2.gz VCCCAWIKNZOOTM-AATRIKPKSA-N 0 0 196.250 0.286 10 0 ACAERN O=C(COC(=O)[C@@H]1CCOC1)C1CC1 748889267 582753733 /nfs/dbraw/zinc/75/37/33/582753733.db2.gz YQXTZHQGWJAQES-MRVPVSSYSA-N 0 0 198.218 0.545 10 0 ACAERN O=C(COC(=O)[C@H]1CCOC1)C1CC1 748889268 582753759 /nfs/dbraw/zinc/75/37/59/582753759.db2.gz YQXTZHQGWJAQES-QMMMGPOBSA-N 0 0 198.218 0.545 10 0 ACAERN CCOc1cccnc1C(=O)NOC 748694950 582753777 /nfs/dbraw/zinc/75/37/77/582753777.db2.gz QPIXKQCZGDCXFJ-UHFFFAOYSA-N 0 0 196.206 0.772 10 0 ACAERN CNC(=O)CCOC(=O)CCC1CC1 749051064 582754167 /nfs/dbraw/zinc/75/41/67/582754167.db2.gz WLQSIETUBCCBMT-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN CNC(=O)CCOC(=O)/C=C\C1CC1 749049658 582754180 /nfs/dbraw/zinc/75/41/80/582754180.db2.gz JDFQHKILBMKWPB-PLNGDYQASA-N 0 0 197.234 0.632 10 0 ACAERN CNC(=O)CCOC(=O)C1CC=CC1 749048868 582754181 /nfs/dbraw/zinc/75/41/81/582754181.db2.gz ODBSDYAWMLAGCK-UHFFFAOYSA-N 0 0 197.234 0.632 10 0 ACAERN CNC(=O)CCOC(=O)CC1CCC1 749046399 582754182 /nfs/dbraw/zinc/75/41/82/582754182.db2.gz JICNOYTZPIHLPU-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN CNC(=O)CCOC(=O)[C@H](C)C1CC1 749048807 582754201 /nfs/dbraw/zinc/75/42/01/582754201.db2.gz NDJVNWAXVRRJMW-SSDOTTSWSA-N 0 0 199.250 0.712 10 0 ACAERN CNC(=O)CCOC(=O)/C=C/C1CC1 749049660 582754222 /nfs/dbraw/zinc/75/42/22/582754222.db2.gz JDFQHKILBMKWPB-SNAWJCMRSA-N 0 0 197.234 0.632 10 0 ACAERN CNC(=O)CCOC(=O)C1CCCC1 749045410 582754230 /nfs/dbraw/zinc/75/42/30/582754230.db2.gz GHRNUQUVWLRMGE-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN CNC(=O)CCOC(=O)[C@@H](C)C1CC1 749048808 582754239 /nfs/dbraw/zinc/75/42/39/582754239.db2.gz NDJVNWAXVRRJMW-ZETCQYMHSA-N 0 0 199.250 0.712 10 0 ACAERN O=C(Nc1cnoc1)C1=COCCO1 749558809 582754565 /nfs/dbraw/zinc/75/45/65/582754565.db2.gz UQYMXMOGDJLNLH-UHFFFAOYSA-N 0 0 196.162 0.501 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1ccc(C=O)[nH]1 749968858 582756121 /nfs/dbraw/zinc/75/61/21/582756121.db2.gz OUDZTJGMKXUYQJ-HZGVNTEJSA-N 0 0 192.218 0.965 10 0 ACAERN COC(=O)N1CCc2c(ncn2C)C1 750537046 582758006 /nfs/dbraw/zinc/75/80/06/582758006.db2.gz ZANCHIGOOQDNLQ-UHFFFAOYSA-N 0 0 195.222 0.545 10 0 ACAERN CONC(=O)c1cnn2c1CCCC2 750723422 582758027 /nfs/dbraw/zinc/75/80/27/582758027.db2.gz TVJMELHNFGJEGZ-UHFFFAOYSA-N 0 0 195.222 0.511 10 0 ACAERN CCC(=O)N[C@H](C)C(=O)OC1CCC1 750739091 582758143 /nfs/dbraw/zinc/75/81/43/582758143.db2.gz IKTKKONSUMNXFP-SSDOTTSWSA-N 0 0 199.250 0.997 10 0 ACAERN CC(=O)CCN1CCc2c[nH]nc2C1 750721776 582758531 /nfs/dbraw/zinc/75/85/31/582758531.db2.gz XLMIYMVJWAWBJU-UHFFFAOYSA-N 0 0 193.250 0.747 10 0 ACAERN CCC(=O)N[C@@H](C)C(=O)OC1CCC1 750739095 582758619 /nfs/dbraw/zinc/75/86/19/582758619.db2.gz IKTKKONSUMNXFP-ZETCQYMHSA-N 0 0 199.250 0.997 10 0 ACAERN Cn1cc(OC(=O)[C@H]2CCCO2)cn1 750542747 582758630 /nfs/dbraw/zinc/75/86/30/582758630.db2.gz GMLKRGBMWPQALR-MRVPVSSYSA-N 0 0 196.206 0.505 10 0 ACAERN Cn1cc(OC(=O)[C@@H]2CCCO2)cn1 750542749 582758676 /nfs/dbraw/zinc/75/86/76/582758676.db2.gz GMLKRGBMWPQALR-QMMMGPOBSA-N 0 0 196.206 0.505 10 0 ACAERN CCOCCC(=O)Oc1cnn(C)c1 750557437 582758679 /nfs/dbraw/zinc/75/86/79/582758679.db2.gz GQQGTTGFPKWPOG-UHFFFAOYSA-N 0 0 198.222 0.752 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC1CCC1 750738320 582758688 /nfs/dbraw/zinc/75/86/88/582758688.db2.gz HAABZKMIUAOJRV-SFYZADRCSA-N 0 0 198.218 0.891 10 0 ACAERN C/C=C(\C)C(=O)OCC(=O)N1CCC1 750900445 582759132 /nfs/dbraw/zinc/75/91/32/582759132.db2.gz ARSVSCYCQKPTBD-FPYGCLRLSA-N 0 0 197.234 0.728 10 0 ACAERN CNC(=O)CCOC(=O)C1(C)CCC1 750743298 582759259 /nfs/dbraw/zinc/75/92/59/582759259.db2.gz WTPMMCUAZQWTLT-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN C/C=C(/C)C(=O)OCc1nnnn1C 750903418 582759377 /nfs/dbraw/zinc/75/93/77/582759377.db2.gz CHFMWNHPMHFXSQ-XQRVVYSFSA-N 0 0 196.210 0.220 10 0 ACAERN C/C=C(\C)C(=O)OCc1nnnn1C 750903380 582759417 /nfs/dbraw/zinc/75/94/17/582759417.db2.gz CHFMWNHPMHFXSQ-GQCTYLIASA-N 0 0 196.210 0.220 10 0 ACAERN C/C=C(/C)C(=O)OCC(=O)N1CCC1 750900444 582759467 /nfs/dbraw/zinc/75/94/67/582759467.db2.gz ARSVSCYCQKPTBD-BAQGIRSFSA-N 0 0 197.234 0.728 10 0 ACAERN CCC1(C(=O)OCCC(=O)NC)CC1 750740771 582759519 /nfs/dbraw/zinc/75/95/19/582759519.db2.gz BXBLPOFVOVWLDJ-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN 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ACAERN COC(=O)[C@H](C)OC(=O)c1cocn1 759783784 582805022 /nfs/dbraw/zinc/80/50/22/582805022.db2.gz VZSBGAYVNIXBPR-YFKPBYRVSA-N 0 0 199.162 0.393 10 0 ACAERN O=C(/C=C\C1CC1)N1CC[C@H](CO)C1 759703399 582805078 /nfs/dbraw/zinc/80/50/78/582805078.db2.gz KFPTUDXQTHDAQL-XOULXFPDSA-N 0 0 195.262 0.793 10 0 ACAERN O=C(/C=C/C1CC1)N1CC[C@H](CO)C1 759703395 582805082 /nfs/dbraw/zinc/80/50/82/582805082.db2.gz KFPTUDXQTHDAQL-FSIBCCDJSA-N 0 0 195.262 0.793 10 0 ACAERN COCCCOC(=O)c1ccnnc1 759815637 582805098 /nfs/dbraw/zinc/80/50/98/582805098.db2.gz ZDSKVZMTJIPMPG-UHFFFAOYSA-N 0 0 196.206 0.670 10 0 ACAERN CC(=O)[C@@H](C)OC(=O)c1ccnnc1 759814295 582805290 /nfs/dbraw/zinc/80/52/90/582805290.db2.gz FNBCGHMFKJZRLE-SSDOTTSWSA-N 0 0 194.190 0.611 10 0 ACAERN O=C(/C=C\C1CC1)N1CCC[C@@H]1CO 759690093 582805351 /nfs/dbraw/zinc/80/53/51/582805351.db2.gz MOQMQKPTSJTMSR-WWQCOOJYSA-N 0 0 195.262 0.936 10 0 ACAERN Cn1ccnc1C(=O)NC1CC=CC1 759700774 582805398 /nfs/dbraw/zinc/80/53/98/582805398.db2.gz XXAGSLRCRLDDHE-UHFFFAOYSA-N 0 0 191.234 0.869 10 0 ACAERN O=C(/C=C\C1CC1)NC[C@H](O)C1CC1 759639153 582805483 /nfs/dbraw/zinc/80/54/83/582805483.db2.gz FBTPNZNQRDOGSU-NWPZZWLHSA-N 0 0 195.262 0.840 10 0 ACAERN CN1CC[C@@H](C(=O)OC2CCC2)C1=O 774141678 582857687 /nfs/dbraw/zinc/85/76/87/582857687.db2.gz ZBSYPCAEVWVGQY-MRVPVSSYSA-N 0 0 197.234 0.560 10 0 ACAERN COc1ccc(CONC(C)=O)cn1 760438658 582807212 /nfs/dbraw/zinc/80/72/12/582807212.db2.gz WGVNSSFRTLNVJO-UHFFFAOYSA-N 0 0 196.206 0.658 10 0 ACAERN CCCCC(=O)NCc1cnn(C)n1 805209103 582807648 /nfs/dbraw/zinc/80/76/48/582807648.db2.gz IWYPYYIDMGJPJH-UHFFFAOYSA-N 0 0 196.254 0.622 10 0 ACAERN C/C=C(/C)C(=O)NCc1cnn(C)n1 805211516 582807673 /nfs/dbraw/zinc/80/76/73/582807673.db2.gz QFIMJVQNRQKVOH-DAXSKMNVSA-N 0 0 194.238 0.398 10 0 ACAERN C/C=C(\C)C(=O)NCc1cnn(C)n1 805211517 582807700 /nfs/dbraw/zinc/80/77/00/582807700.db2.gz QFIMJVQNRQKVOH-QPJJXVBHSA-N 0 0 194.238 0.398 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NCc1cnn(C)n1 805209132 582807726 /nfs/dbraw/zinc/80/77/26/582807726.db2.gz KXCDRKZAHMESLQ-HTRCEHHLSA-N 0 0 194.238 0.087 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NCc1cnn(C)n1 805213293 582807988 /nfs/dbraw/zinc/80/79/88/582807988.db2.gz KXCDRKZAHMESLQ-POYBYMJQSA-N 0 0 194.238 0.087 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)NCc1cnn(C)n1 805213294 582808035 /nfs/dbraw/zinc/80/80/35/582808035.db2.gz KXCDRKZAHMESLQ-SVRRBLITSA-N 0 0 194.238 0.087 10 0 ACAERN Cc1nonc1CN1CC[C@@H]2C[C@@H]21 761085308 582809267 /nfs/dbraw/zinc/80/92/67/582809267.db2.gz MKSIPYKMADKHDC-APPZFPTMSA-N 0 0 179.223 0.972 10 0 ACAERN Cc1nonc1CN1CC[C@H]2C[C@H]21 761085334 582809349 /nfs/dbraw/zinc/80/93/49/582809349.db2.gz MKSIPYKMADKHDC-IONNQARKSA-N 0 0 179.223 0.972 10 0 ACAERN Cn1ncnc1CN1CC[C@H]2C[C@H]21 761094609 582810045 /nfs/dbraw/zinc/81/00/45/582810045.db2.gz OAAVBBFDJRTJFX-JGVFFNPUSA-N 0 0 178.239 0.409 10 0 ACAERN Cc1noc(CN2CC[C@H]3C[C@H]32)n1 761094996 582810110 /nfs/dbraw/zinc/81/01/10/582810110.db2.gz OGICPIRZVNSCJK-JGVFFNPUSA-N 0 0 179.223 0.972 10 0 ACAERN Cn1ncnc1CN1CC[C@@H]2C[C@@H]21 761094612 582810181 /nfs/dbraw/zinc/81/01/81/582810181.db2.gz OAAVBBFDJRTJFX-SFYZADRCSA-N 0 0 178.239 0.409 10 0 ACAERN Cc1nc(CN2CC[C@H]3C[C@H]32)no1 761093445 582810262 /nfs/dbraw/zinc/81/02/62/582810262.db2.gz MEUCMCPHUDKNIO-JGVFFNPUSA-N 0 0 179.223 0.972 10 0 ACAERN Cc1nc(CN2CC[C@@H]3C[C@@H]32)no1 761093448 582810268 /nfs/dbraw/zinc/81/02/68/582810268.db2.gz MEUCMCPHUDKNIO-SFYZADRCSA-N 0 0 179.223 0.972 10 0 ACAERN Cc1noc(CN2CC[C@@H]3C[C@@H]32)n1 761094998 582810327 /nfs/dbraw/zinc/81/03/27/582810327.db2.gz OGICPIRZVNSCJK-SFYZADRCSA-N 0 0 179.223 0.972 10 0 ACAERN O=C1C[C@H](C(=O)OC2CCC2)CCN1 761234032 582810959 /nfs/dbraw/zinc/81/09/59/582810959.db2.gz JUDMEONUFQIZFG-SSDOTTSWSA-N 0 0 197.234 0.608 10 0 ACAERN CN(Cc1cncnc1)C1CC(O)C1 761224375 582810963 /nfs/dbraw/zinc/81/09/63/582810963.db2.gz YRHGDSBZZHWBSD-UHFFFAOYSA-N 0 0 193.250 0.432 10 0 ACAERN Cc1nnc(CN2CC[C@H]3C[C@H]32)o1 761098779 582811092 /nfs/dbraw/zinc/81/10/92/582811092.db2.gz XBVIKEMGQWQTMJ-JGVFFNPUSA-N 0 0 179.223 0.972 10 0 ACAERN O=C1C[C@@H](C(=O)OC2CCC2)CCN1 761234033 582811175 /nfs/dbraw/zinc/81/11/75/582811175.db2.gz JUDMEONUFQIZFG-ZETCQYMHSA-N 0 0 197.234 0.608 10 0 ACAERN CN(C)C(=O)CCOC(=O)C1(C)CC1 761121055 582811198 /nfs/dbraw/zinc/81/11/98/582811198.db2.gz NRAYSTNRXBFPJN-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN COC(=O)[C@@H](C)NC(=O)/C=C\C1CC1 761109802 582811239 /nfs/dbraw/zinc/81/12/39/582811239.db2.gz LAERSYHXBFXYPS-KXTMECRCSA-N 0 0 197.234 0.630 10 0 ACAERN COC(=O)[C@@H](C)NC(=O)/C=C/C1CC1 761109803 582811616 /nfs/dbraw/zinc/81/16/16/582811616.db2.gz LAERSYHXBFXYPS-WEWAHIQMSA-N 0 0 197.234 0.630 10 0 ACAERN Cc1nnc(CN2CC[C@@H]3C[C@@H]32)o1 761098780 582811698 /nfs/dbraw/zinc/81/16/98/582811698.db2.gz XBVIKEMGQWQTMJ-SFYZADRCSA-N 0 0 179.223 0.972 10 0 ACAERN C=COCCOC(=O)c1cncnc1 761123220 582811735 /nfs/dbraw/zinc/81/17/35/582811735.db2.gz GROVWXOLKDSAQN-UHFFFAOYSA-N 0 0 194.190 0.794 10 0 ACAERN CCN(C)C(=O)COC(=O)C1(C)CC1 761440781 582812219 /nfs/dbraw/zinc/81/22/19/582812219.db2.gz GVHYAINFDYBJRS-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN Cn1nnnc1COC(=O)C1(C)CC1 761441423 582812457 /nfs/dbraw/zinc/81/24/57/582812457.db2.gz DYBPEUNDYAEJHB-UHFFFAOYSA-N 0 0 196.210 0.053 10 0 ACAERN NC(=O)CCCOC(=O)C1=CCCC1 761237316 582812513 /nfs/dbraw/zinc/81/25/13/582812513.db2.gz WPQRQTCSJPBMHC-UHFFFAOYSA-N 0 0 197.234 0.905 10 0 ACAERN CC1(C(=O)OCC(=O)N2CCC2)CC1 761440642 582812668 /nfs/dbraw/zinc/81/26/68/582812668.db2.gz CZAUABBZPCWHDJ-UHFFFAOYSA-N 0 0 197.234 0.562 10 0 ACAERN CNC(=O)CCOC(=O)C1=CCCC1 761240926 582812728 /nfs/dbraw/zinc/81/27/28/582812728.db2.gz XOXBNUNEMMMOMU-UHFFFAOYSA-N 0 0 197.234 0.776 10 0 ACAERN Cn1cc(CN2CC[C@@H]3C[C@@H]32)nn1 761712913 582812940 /nfs/dbraw/zinc/81/29/40/582812940.db2.gz LSGOZVHSYOTQSW-APPZFPTMSA-N 0 0 178.239 0.409 10 0 ACAERN C[C@H]1CN(C(=O)C2(C)CC2)CCN1C 761568233 582813166 /nfs/dbraw/zinc/81/31/66/582813166.db2.gz DISOUVGNBNMGQL-VIFPVBQESA-N 0 0 196.294 0.949 10 0 ACAERN C[C@@H]1CN(C(=O)C2(C)CC2)CCN1C 761568232 582813286 /nfs/dbraw/zinc/81/32/86/582813286.db2.gz DISOUVGNBNMGQL-SECBINFHSA-N 0 0 196.294 0.949 10 0 ACAERN Cn1cc(CN2CC[C@H]3C[C@H]32)nn1 761712918 582813318 /nfs/dbraw/zinc/81/33/18/582813318.db2.gz LSGOZVHSYOTQSW-IONNQARKSA-N 0 0 178.239 0.409 10 0 ACAERN O=C(NN1CCCC1)c1cncs1 839793841 582813481 /nfs/dbraw/zinc/81/34/81/582813481.db2.gz QPQLIKAGHGGAHO-UHFFFAOYSA-N 0 0 197.263 0.884 10 0 ACAERN Cn1cc(CN2CCC2(C)C)nn1 761681134 582813512 /nfs/dbraw/zinc/81/35/12/582813512.db2.gz RPKBYNWZNKPXBG-UHFFFAOYSA-N 0 0 180.255 0.799 10 0 ACAERN COC[C@@H](C)OC(=O)c1ccnnc1 762058970 582814261 /nfs/dbraw/zinc/81/42/61/582814261.db2.gz DXCJGPMDJQCHAR-SSDOTTSWSA-N 0 0 196.206 0.668 10 0 ACAERN CO[C@H](C)COC(=O)c1ccnnc1 762079180 582814327 /nfs/dbraw/zinc/81/43/27/582814327.db2.gz BEFNZBISEPGYBB-SSDOTTSWSA-N 0 0 196.206 0.668 10 0 ACAERN O=C(O[C@@H]1CCOC1)c1ccnnc1 762063703 582814428 /nfs/dbraw/zinc/81/44/28/582814428.db2.gz YKDPKPFCZPPYEV-MRVPVSSYSA-N 0 0 194.190 0.422 10 0 ACAERN O=C(O[C@H]1CCOC1)c1ccnnc1 762063705 582814473 /nfs/dbraw/zinc/81/44/73/582814473.db2.gz YKDPKPFCZPPYEV-QMMMGPOBSA-N 0 0 194.190 0.422 10 0 ACAERN CO[C@@H](C)COC(=O)c1ccnnc1 762079182 582814503 /nfs/dbraw/zinc/81/45/03/582814503.db2.gz BEFNZBISEPGYBB-ZETCQYMHSA-N 0 0 196.206 0.668 10 0 ACAERN COC[C@H](C)OC(=O)c1ccnnc1 762058972 582814612 /nfs/dbraw/zinc/81/46/12/582814612.db2.gz DXCJGPMDJQCHAR-ZETCQYMHSA-N 0 0 196.206 0.668 10 0 ACAERN Cn1[nH]cnc1=NC(=O)/C=C\C1CC1 762362109 582814861 /nfs/dbraw/zinc/81/48/61/582814861.db2.gz RZLPGEWPHRUBEN-PLNGDYQASA-N 0 0 192.222 0.142 10 0 ACAERN Cn1[nH]cnc1=NC(=O)/C=C/C1CC1 762362112 582815703 /nfs/dbraw/zinc/81/57/03/582815703.db2.gz RZLPGEWPHRUBEN-SNAWJCMRSA-N 0 0 192.222 0.142 10 0 ACAERN CC1(O)CC(C(=O)NN2CCCC2)C1 839794876 582816096 /nfs/dbraw/zinc/81/60/96/582816096.db2.gz BAGUGUPRCZSPGH-UHFFFAOYSA-N 0 0 198.266 0.274 10 0 ACAERN O=C(/C=C\C1CC1)NN1CCCC1=O 762647263 582816100 /nfs/dbraw/zinc/81/61/00/582816100.db2.gz OJQZCRFXEJTDOU-WAYWQWQTSA-N 0 0 194.234 0.606 10 0 ACAERN CO[C@H](C(=O)NN1CCCC1)C1CC1 839794983 582816203 /nfs/dbraw/zinc/81/62/03/582816203.db2.gz FVYYMHKLPOLFMJ-VIFPVBQESA-N 0 0 198.266 0.538 10 0 ACAERN O=C(/C=C\C1CC1)NCC1(CO)CC1 762683971 582816223 /nfs/dbraw/zinc/81/62/23/582816223.db2.gz BPMZGIJNEUHUQC-ARJAWSKDSA-N 0 0 195.262 0.841 10 0 ACAERN CO[C@@H](C(=O)NN1CCCC1)C1CC1 839794982 582816244 /nfs/dbraw/zinc/81/62/44/582816244.db2.gz FVYYMHKLPOLFMJ-SECBINFHSA-N 0 0 198.266 0.538 10 0 ACAERN O=C(/C=C/C1CC1)NCC1(CO)CC1 762683974 582816354 /nfs/dbraw/zinc/81/63/54/582816354.db2.gz BPMZGIJNEUHUQC-ONEGZZNKSA-N 0 0 195.262 0.841 10 0 ACAERN O=C(/C=C/C1CC1)NN1CCCC1=O 762647261 582816437 /nfs/dbraw/zinc/81/64/37/582816437.db2.gz OJQZCRFXEJTDOU-AATRIKPKSA-N 0 0 194.234 0.606 10 0 ACAERN COCC(=O)Nc1ccnc(CO)c1 763238087 582816709 /nfs/dbraw/zinc/81/67/09/582816709.db2.gz AVPRJNQBVBSVMW-UHFFFAOYSA-N 0 0 196.206 0.159 10 0 ACAERN O=C(Nc1ccnc(CO)c1)C1CC1 763245399 582816798 /nfs/dbraw/zinc/81/67/98/582816798.db2.gz CMVFXXIFSBWBHK-UHFFFAOYSA-N 0 0 192.218 0.922 10 0 ACAERN CC1(C(=O)NN2CCCC2)COC1 839795187 582816874 /nfs/dbraw/zinc/81/68/74/582816874.db2.gz FZUXPSZXXAVVHU-UHFFFAOYSA-N 0 0 184.239 0.150 10 0 ACAERN CCONC(=O)c1ncc(C)cc1O 763239421 582816876 /nfs/dbraw/zinc/81/68/76/582816876.db2.gz UCGNHGMWBGLOMI-UHFFFAOYSA-N 0 0 196.206 0.777 10 0 ACAERN CCN(CC(=O)OC)Cc1cocn1 762990413 582817181 /nfs/dbraw/zinc/81/71/81/582817181.db2.gz MXDDMQSLSMHVKI-UHFFFAOYSA-N 0 0 198.222 0.670 10 0 ACAERN OC[C@]12C[C@H]1CN(Cc1cocn1)C2 763252317 582817204 /nfs/dbraw/zinc/81/72/04/582817204.db2.gz MHTOOPZIYHTFKP-WCBMZHEXSA-N 0 0 194.234 0.489 10 0 ACAERN Cc1nc(C(=O)NN2CCCC2)co1 839795395 582817260 /nfs/dbraw/zinc/81/72/60/582817260.db2.gz KZFVEZGRGOLOIQ-UHFFFAOYSA-N 0 0 195.222 0.724 10 0 ACAERN CON(C)C(=O)c1ncc(C)cc1O 763239506 582817420 /nfs/dbraw/zinc/81/74/20/582817420.db2.gz WLVDRYOPIOWHPJ-UHFFFAOYSA-N 0 0 196.206 0.729 10 0 ACAERN Cc1ccoc1C(=O)Nc1cn[nH]n1 763192469 582817459 /nfs/dbraw/zinc/81/74/59/582817459.db2.gz FYNYZKBMGCJVRK-UHFFFAOYSA-N 0 0 192.178 0.958 10 0 ACAERN COC1(C(=O)NN2CCCC2)CCC1 839795205 582817558 /nfs/dbraw/zinc/81/75/58/582817558.db2.gz GRMRCNXRXFYXCQ-UHFFFAOYSA-N 0 0 198.266 0.683 10 0 ACAERN CC(=O)CCN(C)Cc1nc(C)no1 763186612 582817566 /nfs/dbraw/zinc/81/75/66/582817566.db2.gz YPACMDYEZYZUNT-UHFFFAOYSA-N 0 0 197.238 0.789 10 0 ACAERN NC(Cn1cccn1)=NOCC1CC1 763187278 582817580 /nfs/dbraw/zinc/81/75/80/582817580.db2.gz RHPQMEYULIJFOR-UHFFFAOYSA-N 0 0 194.238 0.792 10 0 ACAERN CCN(CC(=O)NC)Cc1cocn1 762962998 582817616 /nfs/dbraw/zinc/81/76/16/582817616.db2.gz RZIFKKQEMDDNIC-UHFFFAOYSA-N 0 0 197.238 0.243 10 0 ACAERN OC[C@@]12C[C@@H]1CN(Cc1cocn1)C2 763252312 582817672 /nfs/dbraw/zinc/81/76/72/582817672.db2.gz MHTOOPZIYHTFKP-SCZZXKLOSA-N 0 0 194.234 0.489 10 0 ACAERN O=C(NN1CCCC1)c1ccsn1 839795949 582817958 /nfs/dbraw/zinc/81/79/58/582817958.db2.gz XCUXUQLNVWDELH-UHFFFAOYSA-N 0 0 197.263 0.884 10 0 ACAERN CON(C)C(=O)NCc1ccnn1C 763268171 582818042 /nfs/dbraw/zinc/81/80/42/582818042.db2.gz KLNYHZDACCZSFT-UHFFFAOYSA-N 0 0 198.226 0.123 10 0 ACAERN C[C@@]1(C(=O)NN2CCCC2)CCCO1 839796099 582818679 /nfs/dbraw/zinc/81/86/79/582818679.db2.gz ACEKZUQSYLSPQG-JTQLQIEISA-N 0 0 198.266 0.683 10 0 ACAERN C[C@]1(C(=O)NN2CCCC2)CCCO1 839796100 582818716 /nfs/dbraw/zinc/81/87/16/582818716.db2.gz ACEKZUQSYLSPQG-SNVBAGLBSA-N 0 0 198.266 0.683 10 0 ACAERN O=C(Cc1ccco1)NN1CCCC1 839796027 582818752 /nfs/dbraw/zinc/81/87/52/582818752.db2.gz XGQPFDKEXXURPC-UHFFFAOYSA-N 0 0 194.234 0.949 10 0 ACAERN O=C(NN1CCCC1)c1cc(F)c[nH]1 839795965 582818763 /nfs/dbraw/zinc/81/87/63/582818763.db2.gz XSWVFURQTMELBJ-UHFFFAOYSA-N 0 0 197.213 0.894 10 0 ACAERN CC(C)[C@H](C)OC(=O)C1(C(N)=O)CC1 763554272 582819135 /nfs/dbraw/zinc/81/91/35/582819135.db2.gz PFVHNGVQQYGWAG-ZETCQYMHSA-N 0 0 199.250 0.840 10 0 ACAERN Cn1ccc(C(=O)NN2CCCC2)c1 839796564 582819348 /nfs/dbraw/zinc/81/93/48/582819348.db2.gz IUVLYHJZQOFJDH-UHFFFAOYSA-N 0 0 193.250 0.766 10 0 ACAERN 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/nfs/dbraw/zinc/84/67/82/582846782.db2.gz GUAHSROUCWRCHZ-UHFFFAOYSA-N 0 0 199.250 0.786 10 0 ACAERN CCc1nnc(CN2CC[C@H]3C[C@H]32)[nH]1 771766226 582846980 /nfs/dbraw/zinc/84/69/80/582846980.db2.gz SSMVHRMTBPLGBI-JGVFFNPUSA-N 0 0 192.266 0.961 10 0 ACAERN CCc1nnc(CN2CC[C@@H]3C[C@@H]32)[nH]1 771766228 582847085 /nfs/dbraw/zinc/84/70/85/582847085.db2.gz SSMVHRMTBPLGBI-SFYZADRCSA-N 0 0 192.266 0.961 10 0 ACAERN C/C=C\C(=O)N1CCn2ncnc2C1 771624978 582847170 /nfs/dbraw/zinc/84/71/70/582847170.db2.gz HUXTYVGNXXSNLS-IHWYPQMZSA-N 0 0 192.222 0.196 10 0 ACAERN CCONC(=O)CCc1ccnn1C 771894408 582847446 /nfs/dbraw/zinc/84/74/46/582847446.db2.gz XJOIYFYGWXUGMF-UHFFFAOYSA-N 0 0 197.238 0.420 10 0 ACAERN CON(C)C(=O)CCc1ccnn1C 771894099 582847651 /nfs/dbraw/zinc/84/76/51/582847651.db2.gz NLJBZHGTRSVRQH-UHFFFAOYSA-N 0 0 197.238 0.373 10 0 ACAERN CCc1nc(C(=O)OCC(C)=O)co1 772381301 582848391 /nfs/dbraw/zinc/84/83/91/582848391.db2.gz DXAJKLQTVFLOHR-UHFFFAOYSA-N 0 0 197.190 0.983 10 0 ACAERN COc1cc(C(=O)OCC(C)=O)on1 772333516 582848994 /nfs/dbraw/zinc/84/89/94/582848994.db2.gz FDTFPOZRQGSGHZ-UHFFFAOYSA-N 0 0 199.162 0.429 10 0 ACAERN C/C(=C/C(C)(C)C)C(=O)NCC(N)=O 772040698 582849110 /nfs/dbraw/zinc/84/91/10/582849110.db2.gz FBUXVGGIPMYBDT-ALCCZGGFSA-N 0 0 198.266 0.580 10 0 ACAERN C/C=C/C(=O)N[C@H](C(=O)NC)C(C)C 772158368 582849282 /nfs/dbraw/zinc/84/92/82/582849282.db2.gz IJOLUXOWMREJDD-CYNONHLPSA-N 0 0 198.266 0.449 10 0 ACAERN C=CC(=O)NCCC(=O)NCCCC 772779704 582850905 /nfs/dbraw/zinc/85/09/05/582850905.db2.gz WTEJEHBISMXNPM-UHFFFAOYSA-N 0 0 198.266 0.595 10 0 ACAERN C/C(=C\C(C)(C)C)C(=O)NCC(N)=O 772040699 582849501 /nfs/dbraw/zinc/84/95/01/582849501.db2.gz FBUXVGGIPMYBDT-FNORWQNLSA-N 0 0 198.266 0.580 10 0 ACAERN C/C=C\C(=O)N[C@H](C(=O)NC)C(C)C 772158370 582849527 /nfs/dbraw/zinc/84/95/27/582849527.db2.gz IJOLUXOWMREJDD-UDIARPCQSA-N 0 0 198.266 0.449 10 0 ACAERN C[C@H](CO)COC(=O)Cc1ccoc1 772572273 582849789 /nfs/dbraw/zinc/84/97/89/582849789.db2.gz NOGPDOKWDDDMEM-MRVPVSSYSA-N 0 0 198.218 0.994 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)O[C@@H](C)C(N)=O 772485888 582849792 /nfs/dbraw/zinc/84/97/92/582849792.db2.gz AZKCRMWZCZTJQN-XLPZGREQSA-N 0 0 199.250 0.696 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)O[C@@H](C)C(N)=O 772485886 582849804 /nfs/dbraw/zinc/84/98/04/582849804.db2.gz AZKCRMWZCZTJQN-RNJXMRFFSA-N 0 0 199.250 0.696 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)O[C@@H](C)C(N)=O 772485884 582849826 /nfs/dbraw/zinc/84/98/26/582849826.db2.gz AZKCRMWZCZTJQN-FXQIFTODSA-N 0 0 199.250 0.696 10 0 ACAERN CNC(=O)COC(=O)[C@H]1C[C@@H]1C(C)C 772510801 582849926 /nfs/dbraw/zinc/84/99/26/582849926.db2.gz XCKIUJUWIPWHRW-SFYZADRCSA-N 0 0 199.250 0.568 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)O[C@@H](C)C(N)=O 772485882 582849953 /nfs/dbraw/zinc/84/99/53/582849953.db2.gz AZKCRMWZCZTJQN-BIIVOSGPSA-N 0 0 199.250 0.696 10 0 ACAERN CNC(=O)COC(=O)[C@@H]1C[C@@H]1C(C)C 772509671 582850031 /nfs/dbraw/zinc/85/00/31/582850031.db2.gz XCKIUJUWIPWHRW-HTQZYQBOSA-N 0 0 199.250 0.568 10 0 ACAERN CNC(=O)COC(=O)[C@H]1C[C@H]1C(C)C 772510804 582850069 /nfs/dbraw/zinc/85/00/69/582850069.db2.gz XCKIUJUWIPWHRW-YUMQZZPRSA-N 0 0 199.250 0.568 10 0 ACAERN C[C@@H](CO)COC(=O)Cc1ccoc1 772572274 582850154 /nfs/dbraw/zinc/85/01/54/582850154.db2.gz NOGPDOKWDDDMEM-QMMMGPOBSA-N 0 0 198.218 0.994 10 0 ACAERN CNC(=O)COC(=O)[C@@H]1C[C@H]1C(C)C 772510800 582850370 /nfs/dbraw/zinc/85/03/70/582850370.db2.gz XCKIUJUWIPWHRW-JGVFFNPUSA-N 0 0 199.250 0.568 10 0 ACAERN CCCC(=O)OC[C@@H]1CC(=O)N(C)C1 772762803 582850644 /nfs/dbraw/zinc/85/06/44/582850644.db2.gz GWFKIPWOAGEIFC-MRVPVSSYSA-N 0 0 199.250 0.808 10 0 ACAERN C=CC(=O)NCCC(=O)NCC1CC1 772778615 582850841 /nfs/dbraw/zinc/85/08/41/582850841.db2.gz GOKSYWVFLKTUEE-UHFFFAOYSA-N 0 0 196.250 0.205 10 0 ACAERN CC(C)C(=O)OC[C@@H]1CC(=O)N(C)C1 772769256 582850948 /nfs/dbraw/zinc/85/09/48/582850948.db2.gz ZDSUSJRNPSWWJB-MRVPVSSYSA-N 0 0 199.250 0.664 10 0 ACAERN CN1C[C@H](COC(=O)C2CC2)CC1=O 772761980 582851026 /nfs/dbraw/zinc/85/10/26/582851026.db2.gz DMNZQMXZBSJHAN-SSDOTTSWSA-N 0 0 197.234 0.418 10 0 ACAERN COC(=O)[C@@H]1CCCN1CCC(C)=O 772747710 582851127 /nfs/dbraw/zinc/85/11/27/582851127.db2.gz RYMCXXLOUIUDIY-VIFPVBQESA-N 0 0 199.250 0.603 10 0 ACAERN CCCC(=O)OC[C@H]1CC(=O)N(C)C1 772762804 582851263 /nfs/dbraw/zinc/85/12/63/582851263.db2.gz GWFKIPWOAGEIFC-QMMMGPOBSA-N 0 0 199.250 0.808 10 0 ACAERN CC(C)C(=O)OC[C@H]1CC(=O)N(C)C1 772769257 582851270 /nfs/dbraw/zinc/85/12/70/582851270.db2.gz ZDSUSJRNPSWWJB-QMMMGPOBSA-N 0 0 199.250 0.664 10 0 ACAERN CN1C[C@@H](COC(=O)C2CC2)CC1=O 772761981 582851283 /nfs/dbraw/zinc/85/12/83/582851283.db2.gz DMNZQMXZBSJHAN-ZETCQYMHSA-N 0 0 197.234 0.418 10 0 ACAERN CCCN(C)C(=O)N1CC(=O)N(C)C1 772909233 582851602 /nfs/dbraw/zinc/85/16/02/582851602.db2.gz SEIZLKZCAHNFKC-UHFFFAOYSA-N 0 0 199.254 0.180 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C1(O)CCOCC1 772791703 582851992 /nfs/dbraw/zinc/85/19/92/582851992.db2.gz WJXDMZLPTJFELS-HTQZYQBOSA-N 0 0 199.250 0.053 10 0 ACAERN C=CC(=O)NCCC(=O)N(C)CCC 772784628 582852052 /nfs/dbraw/zinc/85/20/52/582852052.db2.gz VOAOTSYWDFFEBD-UHFFFAOYSA-N 0 0 198.266 0.547 10 0 ACAERN C=CC(=O)NCCC(=O)N(C)C1CC1 772783436 582852117 /nfs/dbraw/zinc/85/21/17/582852117.db2.gz DXTFCTFLVQLHRM-UHFFFAOYSA-N 0 0 196.250 0.300 10 0 ACAERN O=C(NN1CCCC1)C1=COCCO1 773376858 582853054 /nfs/dbraw/zinc/85/30/54/582853054.db2.gz LKBKPDXFNMCOIG-UHFFFAOYSA-N 0 0 198.222 0.002 10 0 ACAERN Cn1nccc1C(=O)NN1CCCC1 773389641 582853187 /nfs/dbraw/zinc/85/31/87/582853187.db2.gz MAKLNFDAXUFUBL-UHFFFAOYSA-N 0 0 194.238 0.161 10 0 ACAERN O=C(Cc1cc[nH]n1)NN1CCCC1 773406927 582853324 /nfs/dbraw/zinc/85/33/24/582853324.db2.gz DNXBJZUCXPSRLD-UHFFFAOYSA-N 0 0 194.238 0.079 10 0 ACAERN CCO[C@@H]1C[C@@H]1C(=O)NN1CCCC1 773387322 582853348 /nfs/dbraw/zinc/85/33/48/582853348.db2.gz CRAVPELDUNZSGV-DTWKUNHWSA-N 0 0 198.266 0.538 10 0 ACAERN Cn1cc(C(=O)NN2CCCC2)cn1 773390496 582853420 /nfs/dbraw/zinc/85/34/20/582853420.db2.gz OUXIWYQKIBBKGU-UHFFFAOYSA-N 0 0 194.238 0.161 10 0 ACAERN Cn1cccc1C(=O)NN1CCCC1 773375669 582853451 /nfs/dbraw/zinc/85/34/51/582853451.db2.gz FOEKZXCPUZEITL-UHFFFAOYSA-N 0 0 193.250 0.766 10 0 ACAERN O=C(NN1CCCC1)c1cnccn1 773406873 582853523 /nfs/dbraw/zinc/85/35/23/582853523.db2.gz BETAZXQGOSDTEP-UHFFFAOYSA-N 0 0 192.222 0.217 10 0 ACAERN O=C(NN1CCCC1)C1(O)CCCC1 773408748 582853549 /nfs/dbraw/zinc/85/35/49/582853549.db2.gz RAZIFJLUHZQKJE-UHFFFAOYSA-N 0 0 198.266 0.419 10 0 ACAERN O=C(C[C@@H]1CCCO1)NN1CCCC1 773388649 582853554 /nfs/dbraw/zinc/85/35/54/582853554.db2.gz JYSVCJURJDHFFF-VIFPVBQESA-N 0 0 198.266 0.683 10 0 ACAERN CC(=O)CCCC(=O)NN1CCCC1 773392439 582853558 /nfs/dbraw/zinc/85/35/58/582853558.db2.gz WHZSKLKBADWTSV-UHFFFAOYSA-N 0 0 198.266 0.873 10 0 ACAERN O=C(COCC1CC1)NN1CCCC1 773375613 582853571 /nfs/dbraw/zinc/85/35/71/582853571.db2.gz CQJWIRXPNKDVSH-UHFFFAOYSA-N 0 0 198.266 0.540 10 0 ACAERN C=CC(=O)NCCC(=O)N(C)C(C)C 773277403 582853624 /nfs/dbraw/zinc/85/36/24/582853624.db2.gz ZMCDRMWKSUTSTO-UHFFFAOYSA-N 0 0 198.266 0.546 10 0 ACAERN Cc1cc(C(=O)NN2CCCC2)no1 773377840 582853630 /nfs/dbraw/zinc/85/36/30/582853630.db2.gz RUSMSHFTZOLIKC-UHFFFAOYSA-N 0 0 195.222 0.724 10 0 ACAERN CCO[C@H]1C[C@@H]1C(=O)NN1CCCC1 773387323 582853717 /nfs/dbraw/zinc/85/37/17/582853717.db2.gz CRAVPELDUNZSGV-IUCAKERBSA-N 0 0 198.266 0.538 10 0 ACAERN CCO[C@H]1C[C@H]1C(=O)NN1CCCC1 773387320 582853732 /nfs/dbraw/zinc/85/37/32/582853732.db2.gz CRAVPELDUNZSGV-BDAKNGLRSA-N 0 0 198.266 0.538 10 0 ACAERN O=C(/C=C\C1CC1)NCCOCCO 773279666 582853792 /nfs/dbraw/zinc/85/37/92/582853792.db2.gz VJBFJMOPXCQIQK-ARJAWSKDSA-N 0 0 199.250 0.078 10 0 ACAERN Cc1cc(C(=O)NN2CCCC2)on1 773388647 582853824 /nfs/dbraw/zinc/85/38/24/582853824.db2.gz JXZQTAPGIGYUII-UHFFFAOYSA-N 0 0 195.222 0.724 10 0 ACAERN O=C(C[C@H]1CCCO1)NN1CCCC1 773388648 582853840 /nfs/dbraw/zinc/85/38/40/582853840.db2.gz JYSVCJURJDHFFF-SECBINFHSA-N 0 0 198.266 0.683 10 0 ACAERN CCO[C@@H]1C[C@H]1C(=O)NN1CCCC1 773387325 582853871 /nfs/dbraw/zinc/85/38/71/582853871.db2.gz CRAVPELDUNZSGV-RKDXNWHRSA-N 0 0 198.266 0.538 10 0 ACAERN O=C(NN1CCCC1)c1ccncc1 773408365 582853887 /nfs/dbraw/zinc/85/38/87/582853887.db2.gz OGNVUQBEVRGXSE-UHFFFAOYSA-N 0 0 191.234 0.822 10 0 ACAERN O=C(NN1CCCC1)C1=COCCC1 773408357 582853900 /nfs/dbraw/zinc/85/39/00/582853900.db2.gz NZMFRGGKCTXIOO-UHFFFAOYSA-N 0 0 196.250 0.808 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)Nn1cnnc1 773588139 582854203 /nfs/dbraw/zinc/85/42/03/582854203.db2.gz DHUMDMFFJASPOR-SFYZADRCSA-N 0 0 194.238 0.640 10 0 ACAERN CC(=O)CCN(C)C(=O)C1(O)CCC1 773539508 582854393 /nfs/dbraw/zinc/85/43/93/582854393.db2.gz WZFNKUWADHOCHH-UHFFFAOYSA-N 0 0 199.250 0.339 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)Nn1cnnc1 773588143 582854440 /nfs/dbraw/zinc/85/44/40/582854440.db2.gz DHUMDMFFJASPOR-YUMQZZPRSA-N 0 0 194.238 0.640 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)Nn1cnnc1 773588137 582854732 /nfs/dbraw/zinc/85/47/32/582854732.db2.gz DHUMDMFFJASPOR-JGVFFNPUSA-N 0 0 194.238 0.640 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)Nn1cnnc1 773588135 582854805 /nfs/dbraw/zinc/85/48/05/582854805.db2.gz DHUMDMFFJASPOR-HTQZYQBOSA-N 0 0 194.238 0.640 10 0 ACAERN CCOCC(=O)OCc1nccn1C 773815785 582855774 /nfs/dbraw/zinc/85/57/74/582855774.db2.gz VMBRUUPTKCNCNI-UHFFFAOYSA-N 0 0 198.222 0.500 10 0 ACAERN CCNC(=O)[C@@H]1CCCC12OCCO2 773751910 582855994 /nfs/dbraw/zinc/85/59/94/582855994.db2.gz QIUBXUOWTGXMIF-QMMMGPOBSA-N 0 0 199.250 0.666 10 0 ACAERN C[C@H](NC(=O)[C@H]1COC(=O)N1)C1CC1 773756248 582856038 /nfs/dbraw/zinc/85/60/38/582856038.db2.gz FNWWPKVPWSXOES-CAHLUQPWSA-N 0 0 198.222 0.010 10 0 ACAERN CON(C)C(=O)c1oc(CO)cc1C 773753080 582856102 /nfs/dbraw/zinc/85/61/02/582856102.db2.gz UHLMDICYYDJASU-UHFFFAOYSA-N 0 0 199.206 0.714 10 0 ACAERN CCNC(=O)[C@H]1CCCC12OCCO2 773751908 582856271 /nfs/dbraw/zinc/85/62/71/582856271.db2.gz QIUBXUOWTGXMIF-MRVPVSSYSA-N 0 0 199.250 0.666 10 0 ACAERN CCONC(=O)c1oc(CO)cc1C 773752192 582856319 /nfs/dbraw/zinc/85/63/19/582856319.db2.gz OLZDMFACDZNAGN-UHFFFAOYSA-N 0 0 199.206 0.762 10 0 ACAERN C[C@H](NC(=O)[C@@H]1COC(=O)N1)C1CC1 773756252 582856331 /nfs/dbraw/zinc/85/63/31/582856331.db2.gz FNWWPKVPWSXOES-FSPLSTOPSA-N 0 0 198.222 0.010 10 0 ACAERN C[C@@H](NC(=O)[C@@H]1COC(=O)N1)C1CC1 773756265 582856344 /nfs/dbraw/zinc/85/63/44/582856344.db2.gz FNWWPKVPWSXOES-VDTYLAMSSA-N 0 0 198.222 0.010 10 0 ACAERN C[C@H](CC(=O)N1CC(CO)C1)C1CC1 773939353 582856873 /nfs/dbraw/zinc/85/68/73/582856873.db2.gz AKEPGDYYTFUBDQ-MRVPVSSYSA-N 0 0 197.278 0.873 10 0 ACAERN O=C(C=C1CCCC1)N1CC(CO)C1 773940933 582856971 /nfs/dbraw/zinc/85/69/71/582856971.db2.gz JKFPCXWBUSBIOG-UHFFFAOYSA-N 0 0 195.262 0.938 10 0 ACAERN O=C(C1=CCCCO1)N1CC(CO)C1 773940961 582857026 /nfs/dbraw/zinc/85/70/26/582857026.db2.gz KNPBBBFUFDDLJR-UHFFFAOYSA-N 0 0 197.234 0.131 10 0 ACAERN CC(C)(C)C(=O)C(=O)N1CC(CO)C1 773958226 582857137 /nfs/dbraw/zinc/85/71/37/582857137.db2.gz ZIXIRZJJCRYHBR-UHFFFAOYSA-N 0 0 199.250 0.052 10 0 ACAERN C[C@@H](CC(=O)N1CC(CO)C1)C1CC1 773939354 582857226 /nfs/dbraw/zinc/85/72/26/582857226.db2.gz AKEPGDYYTFUBDQ-QMMMGPOBSA-N 0 0 197.278 0.873 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)OCCC(N)=O 774260708 582857615 /nfs/dbraw/zinc/85/76/15/582857615.db2.gz YZYUVQNGQGYRRY-YUMQZZPRSA-N 0 0 199.250 0.697 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)OCCC(N)=O 774260706 582857728 /nfs/dbraw/zinc/85/77/28/582857728.db2.gz YZYUVQNGQGYRRY-JGVFFNPUSA-N 0 0 199.250 0.697 10 0 ACAERN CC1(NC(=O)[C@H]2COC(=O)N2)CCC1 774067731 582857805 /nfs/dbraw/zinc/85/78/05/582857805.db2.gz CUVYNBKABPNHBX-ZCFIWIBFSA-N 0 0 198.222 0.154 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)OCCC(N)=O 774260705 582857841 /nfs/dbraw/zinc/85/78/41/582857841.db2.gz YZYUVQNGQGYRRY-HTQZYQBOSA-N 0 0 199.250 0.697 10 0 ACAERN CC1(NC(=O)[C@@H]2COC(=O)N2)CCC1 774067730 582857847 /nfs/dbraw/zinc/85/78/47/582857847.db2.gz CUVYNBKABPNHBX-LURJTMIESA-N 0 0 198.222 0.154 10 0 ACAERN CN1CC[C@H](C(=O)OC2CCC2)C1=O 774141681 582857887 /nfs/dbraw/zinc/85/78/87/582857887.db2.gz ZBSYPCAEVWVGQY-QMMMGPOBSA-N 0 0 197.234 0.560 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)OCCC(N)=O 774260707 582857896 /nfs/dbraw/zinc/85/78/96/582857896.db2.gz YZYUVQNGQGYRRY-SFYZADRCSA-N 0 0 199.250 0.697 10 0 ACAERN CN(C)C(=O)[C@@H]1CCCC12OCCO2 774327173 582858542 /nfs/dbraw/zinc/85/85/42/582858542.db2.gz KYRALYVFGWANMZ-QMMMGPOBSA-N 0 0 199.250 0.618 10 0 ACAERN Oc1c[nH]c(NOC2CCOCC2)c1 774443633 582858453 /nfs/dbraw/zinc/85/84/53/582858453.db2.gz FNGDZEHDSJRGJU-UHFFFAOYSA-N 0 0 198.222 0.541 10 0 ACAERN CC(C)(C)C(=O)OC[C@H]1CCNC1=O 774720199 582858883 /nfs/dbraw/zinc/85/88/83/582858883.db2.gz LTPKKLCPMYSUSH-SSDOTTSWSA-N 0 0 199.250 0.712 10 0 ACAERN CC(C)Cn1ccnc1NC(=O)CO 774406464 582858598 /nfs/dbraw/zinc/85/85/98/582858598.db2.gz QEVLONGWEUNYPS-UHFFFAOYSA-N 0 0 197.238 0.470 10 0 ACAERN CN(C)C(=O)[C@H]1CCCC12OCCO2 774327165 582858609 /nfs/dbraw/zinc/85/86/09/582858609.db2.gz KYRALYVFGWANMZ-MRVPVSSYSA-N 0 0 199.250 0.618 10 0 ACAERN CC1(C(=O)OC[C@H]2CCNC2=O)CC1 774718689 582858863 /nfs/dbraw/zinc/85/88/63/582858863.db2.gz 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/nfs/dbraw/zinc/85/92/92/582859292.db2.gz MAQOJIMFZUXILJ-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN O=C(OC[C@@H]1CCNC1=O)C1CCC1 774685763 582859298 /nfs/dbraw/zinc/85/92/98/582859298.db2.gz SXLZLTFMVBQCDC-QMMMGPOBSA-N 0 0 197.234 0.466 10 0 ACAERN CCCCC(=O)OC[C@H]1CCNC1=O 774684681 582859303 /nfs/dbraw/zinc/85/93/03/582859303.db2.gz MAQOJIMFZUXILJ-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OC[C@H]1CCNC1=O 774706250 582859310 /nfs/dbraw/zinc/85/93/10/582859310.db2.gz DEVDOCVPACTAER-RNJXMRFFSA-N 0 0 197.234 0.322 10 0 ACAERN CON(C)c1nc(C)nc(N(C)C)n1 774663701 582859343 /nfs/dbraw/zinc/85/93/43/582859343.db2.gz KPIQLVHEJJUKNO-UHFFFAOYSA-N 0 0 197.242 0.244 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)OC[C@H]1CCNC1=O 774702026 582859378 /nfs/dbraw/zinc/85/93/78/582859378.db2.gz DEVDOCVPACTAER-PRJMDXOYSA-N 0 0 197.234 0.322 10 0 ACAERN CC(C)CC(=O)OC[C@H]1CCNC1=O 774708075 582859424 /nfs/dbraw/zinc/85/94/24/582859424.db2.gz SXKHSSQWPYWQIJ-MRVPVSSYSA-N 0 0 199.250 0.712 10 0 ACAERN 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0 0 199.250 0.806 10 0 ACAERN Cn1nccc1Cn1ccccc1=O 775324374 582862315 /nfs/dbraw/zinc/86/23/15/582862315.db2.gz OIJCQQZUACDWDQ-UHFFFAOYSA-N 0 0 189.218 0.630 10 0 ACAERN CCCC(=O)OC1CCN(C=O)CC1 775529686 582863035 /nfs/dbraw/zinc/86/30/35/582863035.db2.gz OYXYCUXSKMFKSH-UHFFFAOYSA-N 0 0 199.250 0.951 10 0 ACAERN O=C(/C=C/C1CC1)N1CC(CCO)C1 775821899 582863358 /nfs/dbraw/zinc/86/33/58/582863358.db2.gz ILBWEVWJDPANET-ONEGZZNKSA-N 0 0 195.262 0.793 10 0 ACAERN O=C(/C=C\C1CC1)N1CC(CCO)C1 775821898 582863382 /nfs/dbraw/zinc/86/33/82/582863382.db2.gz ILBWEVWJDPANET-ARJAWSKDSA-N 0 0 195.262 0.793 10 0 ACAERN C/C=C/C=C/C(=O)N1CC(CCO)C1 775825396 582863815 /nfs/dbraw/zinc/86/38/15/582863815.db2.gz JSBLJLGGDAQLRR-MQQKCMAXSA-N 0 0 195.262 0.960 10 0 ACAERN C/C=C/C=C\C(=O)N1CC(CCO)C1 775825395 582863819 /nfs/dbraw/zinc/86/38/19/582863819.db2.gz JSBLJLGGDAQLRR-IAROGAJJSA-N 0 0 195.262 0.960 10 0 ACAERN O=C(C=C1CCC1)N1CC(CCO)C1 775823001 582863887 /nfs/dbraw/zinc/86/38/87/582863887.db2.gz OFXHVMCRPRXUJK-UHFFFAOYSA-N 0 0 195.262 0.938 10 0 ACAERN CCn1nccc1C(=O)N1CCCO1 775893257 582864335 /nfs/dbraw/zinc/86/43/35/582864335.db2.gz LJAVNMGGZMYGRF-UHFFFAOYSA-N 0 0 195.222 0.681 10 0 ACAERN Cn1cc(COC(=O)C2=CCC2)nn1 776387221 582865361 /nfs/dbraw/zinc/86/53/61/582865361.db2.gz RIKZZDFZINFTQP-UHFFFAOYSA-N 0 0 193.206 0.579 10 0 ACAERN CCONC(=O)Nc1ccnnc1C 776494300 582865744 /nfs/dbraw/zinc/86/57/44/582865744.db2.gz ZRWICRKHMGPQPT-UHFFFAOYSA-N 0 0 196.210 0.858 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)OCCC(N)=O)C1 776536029 582865762 /nfs/dbraw/zinc/86/57/62/582865762.db2.gz HVHWKTLWUOPANC-JGVFFNPUSA-N 0 0 199.250 0.841 10 0 ACAERN O=C(NOCCO)[C@@H]1[C@H]2CCCC[C@H]21 776585404 582865975 /nfs/dbraw/zinc/86/59/75/582865975.db2.gz RLRAHWOPDMWGNU-BRPSZJMVSA-N 0 0 199.250 0.463 10 0 ACAERN CON(C)C(=O)Nc1ccnnc1C 776492010 582865987 /nfs/dbraw/zinc/86/59/87/582865987.db2.gz DZSPJIOBGHIADF-UHFFFAOYSA-N 0 0 196.210 0.810 10 0 ACAERN C[C@H]1CC[C@H](C(=O)OCCC(N)=O)C1 776536031 582866022 /nfs/dbraw/zinc/86/60/22/582866022.db2.gz HVHWKTLWUOPANC-YUMQZZPRSA-N 0 0 199.250 0.841 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)OCCC(N)=O)C1 776536028 582866032 /nfs/dbraw/zinc/86/60/32/582866032.db2.gz HVHWKTLWUOPANC-HTQZYQBOSA-N 0 0 199.250 0.841 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)OCCC(N)=O)C1 776536030 582866221 /nfs/dbraw/zinc/86/62/21/582866221.db2.gz HVHWKTLWUOPANC-SFYZADRCSA-N 0 0 199.250 0.841 10 0 ACAERN CC1(C)CN(Cn2cnnc2)CCO1 776756838 582866532 /nfs/dbraw/zinc/86/65/32/582866532.db2.gz CQCRSGZVJPQHEL-UHFFFAOYSA-N 0 0 196.254 0.346 10 0 ACAERN CON(C)C(=O)[C@H]1CCOC[C@H]1C 300878630 582866708 /nfs/dbraw/zinc/86/67/08/582866708.db2.gz RCWFKBUBJRCSFK-SFYZADRCSA-N 0 0 187.239 0.679 10 0 ACAERN CON(C)C(=O)[C@H]1CCOC[C@@H]1C 300878631 582866806 /nfs/dbraw/zinc/86/68/06/582866806.db2.gz RCWFKBUBJRCSFK-YUMQZZPRSA-N 0 0 187.239 0.679 10 0 ACAERN c1nncn1CN1C[C@@H]2CC[C@H](C1)O2 776760020 582866812 /nfs/dbraw/zinc/86/68/12/582866812.db2.gz HYFKSBBQZSLQRZ-DTORHVGOSA-N 0 0 194.238 0.099 10 0 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0.060 10 0 ACAERN Cc1cc[nH]c1C(=O)N1CC(CO)C1 797984344 582928752 /nfs/dbraw/zinc/92/87/52/582928752.db2.gz PPVDCIQGUWHTCI-UHFFFAOYSA-N 0 0 194.234 0.387 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)c1nccn1C 797926407 582928826 /nfs/dbraw/zinc/92/88/26/582928826.db2.gz ASXYQNNXBXHPGY-HTQZYQBOSA-N 0 0 193.250 0.948 10 0 ACAERN Cc1cc[nH]c1C(=O)NCC[C@@H](C)O 797878104 582928981 /nfs/dbraw/zinc/92/89/81/582928981.db2.gz MGQBEEKQSSKBKC-MRVPVSSYSA-N 0 0 196.250 0.824 10 0 ACAERN CCOc1cccc(CC(=O)NC)n1 797786835 582928997 /nfs/dbraw/zinc/92/89/97/582928997.db2.gz NUYHVBZNSAKSOY-UHFFFAOYSA-N 0 0 194.234 0.769 10 0 ACAERN CC[C@H](CO)C(=O)N[C@@H]1C[C@H]1C1CC1 797770956 582929248 /nfs/dbraw/zinc/92/92/48/582929248.db2.gz VAWIJQRIDGPPMT-FKTZTGRPSA-N 0 0 197.278 0.920 10 0 ACAERN CC[C@@H](CO)C(=O)N[C@@H]1C[C@H]1C1CC1 797770957 582929312 /nfs/dbraw/zinc/92/93/12/582929312.db2.gz VAWIJQRIDGPPMT-UJNFCWOMSA-N 0 0 197.278 0.920 10 0 ACAERN O=C(O[C@H]1CCNC1=O)c1ccc[nH]1 797858086 582929364 /nfs/dbraw/zinc/92/93/64/582929364.db2.gz SGBBZGMMEXHMJV-ZETCQYMHSA-N 0 0 194.190 0.060 10 0 ACAERN Cc1cc(C(=O)Nc2cn[nH]n2)n[nH]1 798128277 582929621 /nfs/dbraw/zinc/92/96/21/582929621.db2.gz UNUZDRMEGDKXKJ-UHFFFAOYSA-N 0 0 192.182 0.089 10 0 ACAERN C[C@H](CC(=O)N[C@@H]1C[C@H]1CO)C1CC1 798097999 582929820 /nfs/dbraw/zinc/92/98/20/582929820.db2.gz KCWRANJCSMAWMC-FKTZTGRPSA-N 0 0 197.278 0.920 10 0 ACAERN O=C(/C=C\c1ccncn1)NCCF 798059086 582929834 /nfs/dbraw/zinc/92/98/34/582929834.db2.gz DSUCLUWIMQHLKL-UPHRSURJSA-N 0 0 195.197 0.576 10 0 ACAERN NC(=O)C1CC2(C1)CC2(F)F 854203072 583235284 /nfs/dbraw/zinc/23/52/84/583235284.db2.gz OZZUZAFAAMJGPF-UHFFFAOYSA-N 0 0 161.151 0.907 10 0 ACAERN CON(C)C(=O)Cc1ccc(F)cn1 798151009 582929888 /nfs/dbraw/zinc/92/98/88/582929888.db2.gz TVDFJZVKHSLLCN-UHFFFAOYSA-N 0 0 198.197 0.783 10 0 ACAERN O=C(/C=C/c1cnccn1)NCCF 798061326 582929900 /nfs/dbraw/zinc/92/99/00/582929900.db2.gz XMESRAZKUHDYTP-OWOJBTEDSA-N 0 0 195.197 0.576 10 0 ACAERN Cc1cnc(F)cc1-c1nnnn1C 854188987 583235294 /nfs/dbraw/zinc/23/52/94/583235294.db2.gz GBSCUHUDHKIYBE-UHFFFAOYSA-N 0 0 193.185 0.720 10 0 ACAERN O=C(/C=C/c1ccncn1)NCCF 798059076 582930123 /nfs/dbraw/zinc/93/01/23/582930123.db2.gz DSUCLUWIMQHLKL-OWOJBTEDSA-N 0 0 195.197 0.576 10 0 ACAERN CC(=O)CCC(=O)OCC(=O)C1CC1 800395883 582934905 /nfs/dbraw/zinc/93/49/05/582934905.db2.gz CATCZYDZNOAQEK-UHFFFAOYSA-N 0 0 198.218 0.878 10 0 ACAERN C[S@](=O)CCN1CCSCC1 798194261 582930412 /nfs/dbraw/zinc/93/04/12/582930412.db2.gz YOEZYGKZFZZAFG-NSHDSACASA-N 0 0 193.337 0.414 10 0 ACAERN C[C@H](OC(=O)c1cnnn1C)C1CC1 798488363 582930448 /nfs/dbraw/zinc/93/04/48/582930448.db2.gz NLGRJYXWGXXFAU-LURJTMIESA-N 0 0 195.222 0.770 10 0 ACAERN CCNC(=O)/C=C/C=C/C(=O)NCC 798278737 582930607 /nfs/dbraw/zinc/93/06/07/582930607.db2.gz HUEZLSHPVNPFEE-KQQUZDAGSA-N 0 0 196.250 0.371 10 0 ACAERN C[C@@H]1CN(CC[S@@](C)=O)CCO1 798192516 582930746 /nfs/dbraw/zinc/93/07/46/582930746.db2.gz DBRPJHQDZBXYBK-PRHODGIISA-N 0 0 191.296 0.086 10 0 ACAERN CCNC(=O)/C=C\C=C\C(=O)NCC 798278736 582930781 /nfs/dbraw/zinc/93/07/81/582930781.db2.gz HUEZLSHPVNPFEE-CGXWXWIYSA-N 0 0 196.250 0.371 10 0 ACAERN C[C@@H]1CN(CC[S@](C)=O)CCO1 798192514 582930836 /nfs/dbraw/zinc/93/08/36/582930836.db2.gz DBRPJHQDZBXYBK-PELKAZGASA-N 0 0 191.296 0.086 10 0 ACAERN C[S@@](=O)CCN1CCSCC1 798194260 582930894 /nfs/dbraw/zinc/93/08/94/582930894.db2.gz YOEZYGKZFZZAFG-LLVKDONJSA-N 0 0 193.337 0.414 10 0 ACAERN CC(=O)CCCC(=O)Nc1cn[nH]n1 798247520 582930904 /nfs/dbraw/zinc/93/09/04/582930904.db2.gz DFOZUZJVNLWWIJ-UHFFFAOYSA-N 0 0 196.210 0.503 10 0 ACAERN CCCC(=O)O[C@@H]1CCC(=O)NC1=O 798567894 582930922 /nfs/dbraw/zinc/93/09/22/582930922.db2.gz HFXQFMQTJSBGQX-ZCFIWIBFSA-N 0 0 199.206 0.135 10 0 ACAERN CC(C)(C)NC(=O)COC(=O)C1CC1 798179206 582931013 /nfs/dbraw/zinc/93/10/13/582931013.db2.gz NQDMFNZRVQLBLR-UHFFFAOYSA-N 0 0 199.250 0.854 10 0 ACAERN CCCOC(=O)[C@]1(C)CCC(=O)NC1 798782982 582931433 /nfs/dbraw/zinc/93/14/33/582931433.db2.gz SGLXMJLZRKYHGK-SNVBAGLBSA-N 0 0 199.250 0.856 10 0 ACAERN CCCC(=O)O[C@H]1CCC(=O)NC1=O 798567893 582931447 /nfs/dbraw/zinc/93/14/47/582931447.db2.gz HFXQFMQTJSBGQX-LURJTMIESA-N 0 0 199.206 0.135 10 0 ACAERN CCCOC(=O)[C@@]1(C)CCC(=O)NC1 798782981 582931477 /nfs/dbraw/zinc/93/14/77/582931477.db2.gz SGLXMJLZRKYHGK-JTQLQIEISA-N 0 0 199.250 0.856 10 0 ACAERN C[C@H](OC(=O)C1COC1)C(=O)C1CC1 798654267 582931480 /nfs/dbraw/zinc/93/14/80/582931480.db2.gz SWGRQXRLPAYYBS-LURJTMIESA-N 0 0 198.218 0.544 10 0 ACAERN C[C@@H]1C[C@H]1COC(=O)c1cnnn1C 798820598 582931537 /nfs/dbraw/zinc/93/15/37/582931537.db2.gz KMNTVNNGIROYOF-RQJHMYQMSA-N 0 0 195.222 0.628 10 0 ACAERN C[C@@H](OC(=O)C1COC1)C(=O)C1CC1 798654270 582931540 /nfs/dbraw/zinc/93/15/40/582931540.db2.gz SWGRQXRLPAYYBS-ZCFIWIBFSA-N 0 0 198.218 0.544 10 0 ACAERN COc1ncc(COC(C)=O)c(C)n1 798567339 582931576 /nfs/dbraw/zinc/93/15/76/582931576.db2.gz ZPFQUBVJNQHOQR-UHFFFAOYSA-N 0 0 196.206 0.857 10 0 ACAERN C=COCCOC(=O)c1cnnn1C 798848255 582931597 /nfs/dbraw/zinc/93/15/97/582931597.db2.gz RBDCGOXLGICFMC-UHFFFAOYSA-N 0 0 197.194 0.132 10 0 ACAERN C[C@H]1C[C@@H]1COC(=O)c1cnnn1C 798820596 582931761 /nfs/dbraw/zinc/93/17/61/582931761.db2.gz KMNTVNNGIROYOF-NKWVEPMBSA-N 0 0 195.222 0.628 10 0 ACAERN C[C@H]1C[C@H]1COC(=O)c1cnnn1C 798820595 582931789 /nfs/dbraw/zinc/93/17/89/582931789.db2.gz KMNTVNNGIROYOF-BQBZGAKWSA-N 0 0 195.222 0.628 10 0 ACAERN CC/C=C/COC(=O)c1cnnn1C 798817886 582931834 /nfs/dbraw/zinc/93/18/34/582931834.db2.gz GDQNCIBWPCVYOG-SNAWJCMRSA-N 0 0 195.222 0.938 10 0 ACAERN CC(C)=CCOC(=O)c1cnnn1C 798846988 582931870 /nfs/dbraw/zinc/93/18/70/582931870.db2.gz DONNUTASVXCNQU-UHFFFAOYSA-N 0 0 195.222 0.938 10 0 ACAERN C[C@@H]1C[C@@H]1COC(=O)c1cnnn1C 798820597 582931916 /nfs/dbraw/zinc/93/19/16/582931916.db2.gz KMNTVNNGIROYOF-RNFRBKRXSA-N 0 0 195.222 0.628 10 0 ACAERN COCCCOC(=O)c1cnnn1C 798796366 582931958 /nfs/dbraw/zinc/93/19/58/582931958.db2.gz FLDLCRJFRXMGNJ-UHFFFAOYSA-N 0 0 199.210 0.008 10 0 ACAERN Cc1c(C(=O)OCCCO)ccn1C 798727324 582932113 /nfs/dbraw/zinc/93/21/13/582932113.db2.gz JUHGKLOFOHUCFL-UHFFFAOYSA-N 0 0 197.234 0.873 10 0 ACAERN CC(C)=CC(=O)OCc1nnn(C)n1 799454044 582932732 /nfs/dbraw/zinc/93/27/32/582932732.db2.gz GLMHSSMBDRCODZ-UHFFFAOYSA-N 0 0 196.210 0.220 10 0 ACAERN CCOCC1(C(=O)N2CCCO2)CC1 799364530 582932838 /nfs/dbraw/zinc/93/28/38/582932838.db2.gz JNHTYCMQTRWBKF-UHFFFAOYSA-N 0 0 199.250 0.967 10 0 ACAERN O=C(OCCO)c1cc(C2CC2)no1 799579104 582933086 /nfs/dbraw/zinc/93/30/86/582933086.db2.gz GYSYOJKCVALQHY-UHFFFAOYSA-N 0 0 197.190 0.701 10 0 ACAERN CN(CCCO)C(=O)C1=CCCCO1 799791991 582933402 /nfs/dbraw/zinc/93/34/02/582933402.db2.gz CNHLOLQEPZVVPV-UHFFFAOYSA-N 0 0 199.250 0.522 10 0 ACAERN C[C@@H]1C[C@@H](C)[C@@H](C(=O)N2CCCO2)O1 799984492 582933561 /nfs/dbraw/zinc/93/35/61/582933561.db2.gz KOWKRBCUONNPEW-HLTSFMKQSA-N 0 0 199.250 0.964 10 0 ACAERN CN(CCCO)C(=O)[C@H]1CCC=CO1 799793100 582933625 /nfs/dbraw/zinc/93/36/25/582933625.db2.gz QPFMSXYITPINEV-SECBINFHSA-N 0 0 199.250 0.520 10 0 ACAERN C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N1CCCO1 799984494 582933673 /nfs/dbraw/zinc/93/36/73/582933673.db2.gz KOWKRBCUONNPEW-YIZRAAEISA-N 0 0 199.250 0.964 10 0 ACAERN CN(CCCO)C(=O)C1=COCCC1 799793130 582933730 /nfs/dbraw/zinc/93/37/30/582933730.db2.gz ROUWSTGODNMECR-UHFFFAOYSA-N 0 0 199.250 0.522 10 0 ACAERN CN(CCCO)C(=O)[C@@H]1CCC=CO1 799793101 582933739 /nfs/dbraw/zinc/93/37/39/582933739.db2.gz QPFMSXYITPINEV-VIFPVBQESA-N 0 0 199.250 0.520 10 0 ACAERN Cc1cc[nH]c1C(=O)N(C)CCCO 799794215 582933792 /nfs/dbraw/zinc/93/37/92/582933792.db2.gz PWSSAYJDSMQOCT-UHFFFAOYSA-N 0 0 196.250 0.778 10 0 ACAERN C[C@H]1C[C@@H](C)O[C@H]1C(=O)N1CCCO1 799984491 582933800 /nfs/dbraw/zinc/93/38/00/582933800.db2.gz KOWKRBCUONNPEW-DJLDLDEBSA-N 0 0 199.250 0.964 10 0 ACAERN C[C@@H]1C[C@@H](C)[C@H](C(=O)N2CCCO2)O1 799984493 582934062 /nfs/dbraw/zinc/93/40/62/582934062.db2.gz KOWKRBCUONNPEW-IWSPIJDZSA-N 0 0 199.250 0.964 10 0 ACAERN Cn1cc(OC(=O)C2=COCC2)cn1 800400402 582934170 /nfs/dbraw/zinc/93/41/70/582934170.db2.gz VVQSRLIAOBPULN-UHFFFAOYSA-N 0 0 194.190 0.630 10 0 ACAERN CC(=O)CCC(=O)Oc1cnn(C)c1 800399795 582934556 /nfs/dbraw/zinc/93/45/56/582934556.db2.gz GGDMKIMKLZVOPG-UHFFFAOYSA-N 0 0 196.206 0.695 10 0 ACAERN CC(=O)CCC(=O)N(C)CCC(C)=O 800525015 582934881 /nfs/dbraw/zinc/93/48/81/582934881.db2.gz GSVCHZPWYNIBOP-UHFFFAOYSA-N 0 0 199.250 0.793 10 0 ACAERN C/C=C/C(=O)N1C[C@H]2COC[C@@H](C1)O2 801143030 582935134 /nfs/dbraw/zinc/93/51/34/582935134.db2.gz QVDNLOVHXIDMSY-MMCMULPCSA-N 0 0 197.234 0.189 10 0 ACAERN C/C=C\C(=O)N1C[C@H]2COC[C@@H](C1)O2 801143031 582935309 /nfs/dbraw/zinc/93/53/09/582935309.db2.gz QVDNLOVHXIDMSY-NGLHGULASA-N 0 0 197.234 0.189 10 0 ACAERN COC(=O)COC(=O)c1coc(C)n1 801389011 582935719 /nfs/dbraw/zinc/93/57/19/582935719.db2.gz HBXFDQMFCVHPSB-UHFFFAOYSA-N 0 0 199.162 0.313 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OC[C@@H]1CNC(=O)O1 801308915 582935802 /nfs/dbraw/zinc/93/58/02/582935802.db2.gz ACSTWBTYHQQGAT-ACZMJKKPSA-N 0 0 199.206 0.294 10 0 ACAERN CC(=O)OC(C)(C)C(=O)N1CC(C)C1 801255913 582935938 /nfs/dbraw/zinc/93/59/38/582935938.db2.gz UZKPWIHKTLHYDA-UHFFFAOYSA-N 0 0 199.250 0.806 10 0 ACAERN CC1CN(C(=O)CC2OCCCO2)C1 801257639 582935989 /nfs/dbraw/zinc/93/59/89/582935989.db2.gz POPRBQDVEZUEIM-UHFFFAOYSA-N 0 0 199.250 0.618 10 0 ACAERN CC1CN(C(=O)c2ccc(C=O)[nH]2)C1 801252151 582936030 /nfs/dbraw/zinc/93/60/30/582936030.db2.gz UPMQGENAYFGNQF-UHFFFAOYSA-N 0 0 192.218 0.919 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OC[C@H]1CNC(=O)O1 801308916 582936038 /nfs/dbraw/zinc/93/60/38/582936038.db2.gz ACSTWBTYHQQGAT-XVMARJQXSA-N 0 0 199.206 0.294 10 0 ACAERN Cc1nc(C(=O)OC[C@H](C)CO)co1 801387836 582936094 /nfs/dbraw/zinc/93/60/94/582936094.db2.gz CBZHSMOBBZRCPH-ZCFIWIBFSA-N 0 0 199.206 0.768 10 0 ACAERN CC1CN(C(=O)C2(O)CCOCC2)C1 801252744 582936115 /nfs/dbraw/zinc/93/61/15/582936115.db2.gz BBOSWJIPAOKRLR-UHFFFAOYSA-N 0 0 199.250 0.006 10 0 ACAERN C=CC(=O)NCCC(=O)N1CC(C)C1 801253798 582936202 /nfs/dbraw/zinc/93/62/02/582936202.db2.gz GRHUNSHLTQNNIE-UHFFFAOYSA-N 0 0 196.250 0.157 10 0 ACAERN Cc1nc(C(=O)OC[C@@H](C)CO)co1 801387835 582936223 /nfs/dbraw/zinc/93/62/23/582936223.db2.gz CBZHSMOBBZRCPH-LURJTMIESA-N 0 0 199.206 0.768 10 0 ACAERN C[C@H]1CN(CC2OCCO2)CCC1=O 801944478 582936719 /nfs/dbraw/zinc/93/67/19/582936719.db2.gz DJAOFGSPDJUCCJ-QMMMGPOBSA-N 0 0 199.250 0.270 10 0 ACAERN CC[C@H]([NH2+]C)c1nccc(=O)[nH]1 757122093 582942054 /nfs/dbraw/zinc/94/20/54/582942054.db2.gz OPZRASSDUGDRRH-LURJTMIESA-N 0 0 167.212 0.853 10 0 ACAERN C[C@@H]1CN(CC2OCCO2)CCC1=O 801944477 582937325 /nfs/dbraw/zinc/93/73/25/582937325.db2.gz DJAOFGSPDJUCCJ-MRVPVSSYSA-N 0 0 199.250 0.270 10 0 ACAERN CC(=O)CCN1C[C@H]2COC[C@@H](C1)O2 801589615 582937574 /nfs/dbraw/zinc/93/75/74/582937574.db2.gz SXBOOOOBUFZOGT-AOOOYVTPSA-N 0 0 199.250 0.065 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@@H]1CCCC12CC2 706271082 1442313923 /nfs/dbraw/zinc/31/39/23/1442313923.db2.gz PAADZUBQYISVFD-ZETCQYMHSA-N 0 0 193.254 0.666 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)c1cnn(C)n1 803276687 582938712 /nfs/dbraw/zinc/93/87/12/582938712.db2.gz VCABHOHNMHDEDE-KNVOCYPGSA-N 0 0 194.238 0.438 10 0 ACAERN O=C(OCc1ccncc1)C1COC1 803454766 582939120 /nfs/dbraw/zinc/93/91/20/582939120.db2.gz USAHMVLTAGDZLE-UHFFFAOYSA-N 0 0 193.202 0.771 10 0 ACAERN COC(C)(C)C(=O)OCc1cn[nH]c1 803342280 582939294 /nfs/dbraw/zinc/93/92/94/582939294.db2.gz BACFOWVZTFTVAN-UHFFFAOYSA-N 0 0 198.222 0.878 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)c1cnn(C)n1 803276683 582939344 /nfs/dbraw/zinc/93/93/44/582939344.db2.gz VCABHOHNMHDEDE-BQBZGAKWSA-N 0 0 194.238 0.438 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)c1cnn(C)n1 803276689 582939463 /nfs/dbraw/zinc/93/94/63/582939463.db2.gz VCABHOHNMHDEDE-RNFRBKRXSA-N 0 0 194.238 0.438 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)C1=COCCO1 803635300 582940012 /nfs/dbraw/zinc/94/00/12/582940012.db2.gz LHULTNZHASXCAH-JGVFFNPUSA-N 0 0 197.234 0.789 10 0 ACAERN Cn1nncc1-c1ncc(F)cc1N 757569763 582940031 /nfs/dbraw/zinc/94/00/31/582940031.db2.gz ZZASVZLANQXVEC-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)C1=COCCO1 803635299 582940076 /nfs/dbraw/zinc/94/00/76/582940076.db2.gz LHULTNZHASXCAH-HTQZYQBOSA-N 0 0 197.234 0.789 10 0 ACAERN CCc1nc(C(=O)OCCO)c(C)o1 803914725 582940160 /nfs/dbraw/zinc/94/01/60/582940160.db2.gz QOIWGLMFWSERRY-UHFFFAOYSA-N 0 0 199.206 0.695 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)C1=COCCO1 803635301 582940238 /nfs/dbraw/zinc/94/02/38/582940238.db2.gz LHULTNZHASXCAH-SFYZADRCSA-N 0 0 197.234 0.789 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)C1=COCCO1 803635302 582940373 /nfs/dbraw/zinc/94/03/73/582940373.db2.gz LHULTNZHASXCAH-YUMQZZPRSA-N 0 0 197.234 0.789 10 0 ACAERN Cc1cc(C(=O)O[C@H]2CNOC2)no1 808088387 582940488 /nfs/dbraw/zinc/94/04/88/582940488.db2.gz ABTPVNPYNBAQDH-LURJTMIESA-N 0 0 198.178 0.043 10 0 ACAERN CN(C)c1noc([C@@](C)(O)C2CC2)n1 804609328 582940843 /nfs/dbraw/zinc/94/08/43/582940843.db2.gz YUGVIEXOMOFCPR-VIFPVBQESA-N 0 0 197.238 0.753 10 0 ACAERN COC(=O)c1cncnc1N(C)OC 804324349 582940921 /nfs/dbraw/zinc/94/09/21/582940921.db2.gz FMRCLQLLIYZUOR-UHFFFAOYSA-N 0 0 197.194 0.261 10 0 ACAERN CN(C)c1noc([C@](C)(O)C2CC2)n1 804609327 582941132 /nfs/dbraw/zinc/94/11/32/582941132.db2.gz YUGVIEXOMOFCPR-SECBINFHSA-N 0 0 197.238 0.753 10 0 ACAERN O=C(Cc1ccc(F)cn1)N1CCC1 806344151 582941449 /nfs/dbraw/zinc/94/14/49/582941449.db2.gz GERMHJBBCBTFDS-UHFFFAOYSA-N 0 0 194.209 0.996 10 0 ACAERN C[C@@H](F)CNCC(F)(F)C(N)=O 757121790 582941933 /nfs/dbraw/zinc/94/19/33/582941933.db2.gz KXVXHLDNEQRWLV-SCSAIBSYSA-N 0 0 184.161 0.055 10 0 ACAERN C[C@H]1C[C@@H]1NC(=S)NCCF 757129017 582942031 /nfs/dbraw/zinc/94/20/31/582942031.db2.gz HTHYQSQCKRWBPK-WDSKDSINSA-N 0 0 176.260 0.828 10 0 ACAERN COCC[C@H]1CCn2nc(N)nc2C1 757134720 582942033 /nfs/dbraw/zinc/94/20/33/582942033.db2.gz YPUFJMBJASFOLF-SSDOTTSWSA-N 0 0 196.254 0.459 10 0 ACAERN CCCCNCC(F)(F)C(N)=O 757121187 582942135 /nfs/dbraw/zinc/94/21/35/582942135.db2.gz FPASIUQXZXUTPY-UHFFFAOYSA-N 0 0 180.198 0.497 10 0 ACAERN NC(=O)C(F)(F)CN1CCCC1 757121235 582942196 /nfs/dbraw/zinc/94/21/96/582942196.db2.gz GJUDNZVJKIVVBB-UHFFFAOYSA-N 0 0 178.182 0.203 10 0 ACAERN C[NH2+]Cc1csc([C@H](C)O)n1 757125899 582942246 /nfs/dbraw/zinc/94/22/46/582942246.db2.gz GDEHUWCGTDARBZ-YFKPBYRVSA-N 0 0 172.253 0.916 10 0 ACAERN C[C@H](O)CCNC(=S)NCCF 757128986 582942294 /nfs/dbraw/zinc/94/22/94/582942294.db2.gz HNESVGKZLMWNSY-LURJTMIESA-N 0 0 194.275 0.191 10 0 ACAERN COCC[C@@H]1CCn2nc(N)nc2C1 757134723 582942377 /nfs/dbraw/zinc/94/23/77/582942377.db2.gz YPUFJMBJASFOLF-ZETCQYMHSA-N 0 0 196.254 0.459 10 0 ACAERN C[C@@H](O)CCNC(=S)NCCF 757128990 582942470 /nfs/dbraw/zinc/94/24/70/582942470.db2.gz HNESVGKZLMWNSY-ZCFIWIBFSA-N 0 0 194.275 0.191 10 0 ACAERN C[C@@H]1OC2(COC2)NCC1(C)C 757144164 582942627 /nfs/dbraw/zinc/94/26/27/582942627.db2.gz GANHSUMTEAQSLB-ZETCQYMHSA-N 0 0 171.240 0.747 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=S)NCCF 757129015 582942716 /nfs/dbraw/zinc/94/27/16/582942716.db2.gz HTHYQSQCKRWBPK-RITPCOANSA-N 0 0 176.260 0.828 10 0 ACAERN Nc1nc2n(n1)CCC[C@H]2F 757130843 582942719 /nfs/dbraw/zinc/94/27/19/582942719.db2.gz MNMPLBBODWUKMG-SCSAIBSYSA-N 0 0 156.164 0.665 10 0 ACAERN Nc1nc2n(n1)CCC[C@@H]2F 757130818 582942729 /nfs/dbraw/zinc/94/27/29/582942729.db2.gz MNMPLBBODWUKMG-BYPYZUCNSA-N 0 0 156.164 0.665 10 0 ACAERN Cn1nnc(C[NH3+])c1-c1ccoc1 757138020 582942730 /nfs/dbraw/zinc/94/27/30/582942730.db2.gz QNFYEPRJQGUQIW-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN C[C@H](F)CNCC(F)(F)C(N)=O 757121787 582942791 /nfs/dbraw/zinc/94/27/91/582942791.db2.gz KXVXHLDNEQRWLV-BYPYZUCNSA-N 0 0 184.161 0.055 10 0 ACAERN NC(=S)c1nc(C=O)cs1 757120635 582942796 /nfs/dbraw/zinc/94/27/96/582942796.db2.gz CCHJJEVBUVPZRT-UHFFFAOYSA-N 0 0 172.234 0.590 10 0 ACAERN CC[C@H](C)NCC(F)(F)C(N)=O 757121233 582942827 /nfs/dbraw/zinc/94/28/27/582942827.db2.gz GHRXUMPMKLUVIB-YFKPBYRVSA-N 0 0 180.198 0.495 10 0 ACAERN CC[C@@H](C)NCC(F)(F)C(N)=O 757121232 582942869 /nfs/dbraw/zinc/94/28/69/582942869.db2.gz GHRXUMPMKLUVIB-RXMQYKEDSA-N 0 0 180.198 0.495 10 0 ACAERN C[C@H]1C[C@H]1NC(=S)NCCF 757129010 582942884 /nfs/dbraw/zinc/94/28/84/582942884.db2.gz HTHYQSQCKRWBPK-NTSWFWBYSA-N 0 0 176.260 0.828 10 0 ACAERN CC[C@@H]([NH2+]C)c1nccc(=O)[nH]1 757122099 582942946 /nfs/dbraw/zinc/94/29/46/582942946.db2.gz OPZRASSDUGDRRH-ZCFIWIBFSA-N 0 0 167.212 0.853 10 0 ACAERN Cn1nnc(CO)c1-c1ccoc1 757136142 582943225 /nfs/dbraw/zinc/94/32/25/582943225.db2.gz CKQYMHFKOBPXID-UHFFFAOYSA-N 0 0 179.179 0.567 10 0 ACAERN CCC1(CC)C[NH2+][C@H](C(=O)[O-])OC1 757143337 582943255 /nfs/dbraw/zinc/94/32/55/582943255.db2.gz CHGZSKLNMASHGD-ZETCQYMHSA-N 0 0 187.239 0.823 10 0 ACAERN CC1(C)C[NH2+][C@@H](C(=O)[O-])OC1(C)C 757138082 582943274 /nfs/dbraw/zinc/94/32/74/582943274.db2.gz ACWWAEGINLFOGD-ZCFIWIBFSA-N 0 0 187.239 0.822 10 0 ACAERN O=C([O-])[C@@H]1[C@@H]2CCCC[NH2+]C[C@H]21 757138072 582943279 /nfs/dbraw/zinc/94/32/79/582943279.db2.gz RYUGSYBDLNFJLU-BWZBUEFSSA-N 0 0 169.224 0.707 10 0 ACAERN CC1(C)C[NH2+][C@H](C(=O)[O-])OC1(C)C 757138079 582943306 /nfs/dbraw/zinc/94/33/06/582943306.db2.gz ACWWAEGINLFOGD-LURJTMIESA-N 0 0 187.239 0.822 10 0 ACAERN C1CC2(C1)NC1(CCO2)COC1 757143359 582943312 /nfs/dbraw/zinc/94/33/12/582943312.db2.gz CJDPMZBYDMLRDL-UHFFFAOYSA-N 0 0 169.224 0.646 10 0 ACAERN O=C([O-])[C@@H]1[C@H]2CCCC[NH2+]C[C@@H]21 757138071 582943375 /nfs/dbraw/zinc/94/33/75/582943375.db2.gz RYUGSYBDLNFJLU-BIIVOSGPSA-N 0 0 169.224 0.707 10 0 ACAERN O=C([O-])[C@@H]1[C@H]2CCCC[NH2+]C[C@H]21 757138075 582943404 /nfs/dbraw/zinc/94/34/04/582943404.db2.gz RYUGSYBDLNFJLU-XLPZGREQSA-N 0 0 169.224 0.707 10 0 ACAERN OC[C@H]1COCC2(CCC2)O1 757136843 582943475 /nfs/dbraw/zinc/94/34/75/582943475.db2.gz HIBCDLJGRJXEIV-ZETCQYMHSA-N 0 0 158.197 0.317 10 0 ACAERN CC(C)(C)[C@H]1CCO[C@@H](C(=O)[O-])[NH2+]1 757144009 582943622 /nfs/dbraw/zinc/94/36/22/582943622.db2.gz ZMZPTLLBHXNVAX-RQJHMYQMSA-N 0 0 187.239 0.822 10 0 ACAERN C[C@H]1OC2(COC2)NCC1(C)C 757144156 582943682 /nfs/dbraw/zinc/94/36/82/582943682.db2.gz GANHSUMTEAQSLB-SSDOTTSWSA-N 0 0 171.240 0.747 10 0 ACAERN C[C@H]1C[C@@H](C)NC2(CNC2)O1 757140729 582943690 /nfs/dbraw/zinc/94/36/90/582943690.db2.gz BSJADYJDHLLQKZ-RQJHMYQMSA-N 0 0 156.229 0.073 10 0 ACAERN CC(C)(C)C(=O)CN1CC[C@@H]1C(N)=O 757141587 582943748 /nfs/dbraw/zinc/94/37/48/582943748.db2.gz GDUYTZYFHCXKPV-SSDOTTSWSA-N 0 0 198.266 0.161 10 0 ACAERN CC(C)(C)[C@H]1CCO[C@H](C(=O)[O-])[NH2+]1 757144006 582943788 /nfs/dbraw/zinc/94/37/88/582943788.db2.gz ZMZPTLLBHXNVAX-RNFRBKRXSA-N 0 0 187.239 0.822 10 0 ACAERN O=C([O-])[C@H]1[C@H]2C[NH2+]CCCC[C@H]21 757138073 582943803 /nfs/dbraw/zinc/94/38/03/582943803.db2.gz RYUGSYBDLNFJLU-GJMOJQLCSA-N 0 0 169.224 0.707 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])CC[C@@H]2CC[C@@H]21 757154230 582943926 /nfs/dbraw/zinc/94/39/26/582943926.db2.gz SXDLRTAYEZZKFR-ZKWXMUAHSA-N 0 0 169.224 0.979 10 0 ACAERN CC(C)(C)[C@@H]1CCO[C@H](C(=O)[O-])[NH2+]1 757144004 582943954 /nfs/dbraw/zinc/94/39/54/582943954.db2.gz ZMZPTLLBHXNVAX-NKWVEPMBSA-N 0 0 187.239 0.822 10 0 ACAERN CC(C)(C)[C@@H]1CCO[C@@H](C(=O)[O-])[NH2+]1 757144003 582943999 /nfs/dbraw/zinc/94/39/99/582943999.db2.gz ZMZPTLLBHXNVAX-BQBZGAKWSA-N 0 0 187.239 0.822 10 0 ACAERN CC(C)(C)[C@@H]1C[NH2+][C@@H](C(=O)[O-])OC1 757153283 582944259 /nfs/dbraw/zinc/94/42/59/582944259.db2.gz UNGALQDIUWGGCF-RNFRBKRXSA-N 0 0 187.239 0.679 10 0 ACAERN C[C@H]1CC(C)(C)O[C@@H](C(=O)[O-])[NH2+]1 757152482 582944263 /nfs/dbraw/zinc/94/42/63/582944263.db2.gz SNAHJVKOPFRLFM-WDSKDSINSA-N 0 0 173.212 0.574 10 0 ACAERN CC1(C)CC[NH2+][C@H](C(=O)[O-])O1 757147451 582944380 /nfs/dbraw/zinc/94/43/80/582944380.db2.gz LVDGBINMNQRZOL-YFKPBYRVSA-N 0 0 159.185 0.186 10 0 ACAERN NC(=O)[C@H]1CCN1c1ccccc1N 757147208 582944458 /nfs/dbraw/zinc/94/44/58/582944458.db2.gz PRCOHMGPVWOBAB-SECBINFHSA-N 0 0 191.234 0.333 10 0 ACAERN CC(C)(C)C(=O)N1CC[C@@H]1C(N)=O 757146409 582944497 /nfs/dbraw/zinc/94/44/97/582944497.db2.gz NLQOMUTZMMEDEL-ZCFIWIBFSA-N 0 0 184.239 0.119 10 0 ACAERN CC(C)(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])OC1 757153281 582944517 /nfs/dbraw/zinc/94/45/17/582944517.db2.gz UNGALQDIUWGGCF-NKWVEPMBSA-N 0 0 187.239 0.679 10 0 ACAERN [NH3+][C@@]1(CC(=O)[O-])CC[C@@H]2CC[C@@H]21 757154223 582944610 /nfs/dbraw/zinc/94/46/10/582944610.db2.gz SXDLRTAYEZZKFR-ACLDMZEESA-N 0 0 169.224 0.979 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@@H]2OCCC[C@@H]21 757153066 582944682 /nfs/dbraw/zinc/94/46/82/582944682.db2.gz LMRSATYNOYBGAB-ZKWXMUAHSA-N 0 0 185.223 0.358 10 0 ACAERN CC(C)(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])OC1 757153290 582944683 /nfs/dbraw/zinc/94/46/83/582944683.db2.gz UNGALQDIUWGGCF-RQJHMYQMSA-N 0 0 187.239 0.679 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])CC[C@H]2CC[C@@H]21 757154226 582944704 /nfs/dbraw/zinc/94/47/04/582944704.db2.gz SXDLRTAYEZZKFR-FJXKBIBVSA-N 0 0 169.224 0.979 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@H]2OCCC[C@@H]21 757153063 582944723 /nfs/dbraw/zinc/94/47/23/582944723.db2.gz LMRSATYNOYBGAB-OOZYFLPDSA-N 0 0 185.223 0.358 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@@H]2OCCC[C@H]21 757153061 582944745 /nfs/dbraw/zinc/94/47/45/582944745.db2.gz LMRSATYNOYBGAB-FJXKBIBVSA-N 0 0 185.223 0.358 10 0 ACAERN C[C@]1([C@H]([NH3+])CC(=O)[O-])CCCCO1 757152988 582944753 /nfs/dbraw/zinc/94/47/53/582944753.db2.gz FDLHZTKHBPDGPX-VXNVDRBHSA-N 0 0 187.239 0.748 10 0 ACAERN CC(C)(C)C(=O)N1CC[C@H]1C(N)=O 757146405 582944823 /nfs/dbraw/zinc/94/48/23/582944823.db2.gz NLQOMUTZMMEDEL-LURJTMIESA-N 0 0 184.239 0.119 10 0 ACAERN C[C@@]1([C@@H]([NH3+])CC(=O)[O-])CCCCO1 757152980 582944885 /nfs/dbraw/zinc/94/48/85/582944885.db2.gz FDLHZTKHBPDGPX-CBAPKCEASA-N 0 0 187.239 0.748 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])CC[C@H]2CC[C@H]21 757154225 582944897 /nfs/dbraw/zinc/94/48/97/582944897.db2.gz SXDLRTAYEZZKFR-BHNWBGBOSA-N 0 0 169.224 0.979 10 0 ACAERN CC[C@@]1(C)CCOC2(COC2)N1 757152876 582944946 /nfs/dbraw/zinc/94/49/46/582944946.db2.gz UHGHRKUFHOXQNW-QMMMGPOBSA-N 0 0 171.240 0.892 10 0 ACAERN CC[C@]1(C)CCOC2(COC2)N1 757152869 582944949 /nfs/dbraw/zinc/94/49/49/582944949.db2.gz UHGHRKUFHOXQNW-MRVPVSSYSA-N 0 0 171.240 0.892 10 0 ACAERN CCn1cnc([C@H]([NH3+])CC(=O)[O-])c1 757154240 582944965 /nfs/dbraw/zinc/94/49/65/582944965.db2.gz VFGZGQTXXBYOIP-ZCFIWIBFSA-N 0 0 183.211 0.378 10 0 ACAERN C[C@@H]1CC(C)(C)OC2(CNC2)N1 757147445 582945028 /nfs/dbraw/zinc/94/50/28/582945028.db2.gz MHZBMBDCZXIDAE-SSDOTTSWSA-N 0 0 170.256 0.463 10 0 ACAERN C1C[C@H](C2CC2)NC2(COC2)O1 757146861 582945046 /nfs/dbraw/zinc/94/50/46/582945046.db2.gz RMSSCLNLFQGLOC-MRVPVSSYSA-N 0 0 169.224 0.501 10 0 ACAERN CC1(C)CC[NH2+][C@@H](C(=O)[O-])O1 757147439 582945087 /nfs/dbraw/zinc/94/50/87/582945087.db2.gz LVDGBINMNQRZOL-RXMQYKEDSA-N 0 0 159.185 0.186 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])CC[C@@H]2CC[C@H]21 757154229 582945093 /nfs/dbraw/zinc/94/50/93/582945093.db2.gz SXDLRTAYEZZKFR-OOZYFLPDSA-N 0 0 169.224 0.979 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@H]2OCCC[C@H]21 757153059 582945096 /nfs/dbraw/zinc/94/50/96/582945096.db2.gz LMRSATYNOYBGAB-BHNWBGBOSA-N 0 0 185.223 0.358 10 0 ACAERN CC1(C)CCNC2(COC2)O1 757146853 582945120 /nfs/dbraw/zinc/94/51/20/582945120.db2.gz KONWUPCMADFTEO-UHFFFAOYSA-N 0 0 157.213 0.501 10 0 ACAERN C1CCC2(C1)CNC1(COC1)OC2 757150878 582945143 /nfs/dbraw/zinc/94/51/43/582945143.db2.gz ZCZHFZBVWOCKDK-UHFFFAOYSA-N 0 0 183.251 0.893 10 0 ACAERN C[C@]1([C@@H]([NH3+])CC(=O)[O-])CCCCO1 757152983 582945151 /nfs/dbraw/zinc/94/51/51/582945151.db2.gz FDLHZTKHBPDGPX-IONNQARKSA-N 0 0 187.239 0.748 10 0 ACAERN C[C@@H]1CC(C)(C)O[C@@H](C(=O)[O-])[NH2+]1 757152479 582945182 /nfs/dbraw/zinc/94/51/82/582945182.db2.gz SNAHJVKOPFRLFM-RITPCOANSA-N 0 0 173.212 0.574 10 0 ACAERN C[C@@]1([C@H]([NH3+])CC(=O)[O-])CCCCO1 757152977 582945189 /nfs/dbraw/zinc/94/51/89/582945189.db2.gz FDLHZTKHBPDGPX-APPZFPTMSA-N 0 0 187.239 0.748 10 0 ACAERN NC(=O)[C@@H]1CCN1c1ccccc1N 757147235 582945198 /nfs/dbraw/zinc/94/51/98/582945198.db2.gz PRCOHMGPVWOBAB-VIFPVBQESA-N 0 0 191.234 0.333 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccns1 757154755 582946177 /nfs/dbraw/zinc/94/61/77/582946177.db2.gz KKSMIFIBDHCSOE-SSDOTTSWSA-N 0 0 186.236 0.792 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@H]2CCC[C@@H]21 757159239 582945365 /nfs/dbraw/zinc/94/53/65/582945365.db2.gz MNAYHIXOKDYXDB-FJXKBIBVSA-N 0 0 169.224 0.979 10 0 ACAERN CCN(CC)C(=O)N1CC[C@@H]1C(N)=O 757156857 582945370 /nfs/dbraw/zinc/94/53/70/582945370.db2.gz MKVJVBSJQSWDBP-SSDOTTSWSA-N 0 0 199.254 0.008 10 0 ACAERN [NH3+]C1(CC(=O)[O-])C[C@H]2CC[C@@H]2C1 757154442 582945424 /nfs/dbraw/zinc/94/54/24/582945424.db2.gz MFNZKTGKDVCTAB-RNFRBKRXSA-N 0 0 169.224 0.979 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@@H]2CCC[C@H]21 757159245 582945444 /nfs/dbraw/zinc/94/54/44/582945444.db2.gz MNAYHIXOKDYXDB-OOZYFLPDSA-N 0 0 169.224 0.979 10 0 ACAERN [NH3+][C@@]1(CC(=O)[O-])C[C@@H]2OCCC[C@@H]21 757159198 582946183 /nfs/dbraw/zinc/94/61/83/582946183.db2.gz LMRSATYNOYBGAB-ACLDMZEESA-N 0 0 185.223 0.358 10 0 ACAERN C[C@@H]1[C@@H]2OCC[C@@H]2[C@]1([NH3+])CC(=O)[O-] 757159208 582945641 /nfs/dbraw/zinc/94/56/41/582945641.db2.gz LORQFBAOKYXJIO-OVLTXKMTSA-N 0 0 185.223 0.213 10 0 ACAERN [NH3+][C@@]1(CC(=O)[O-])C[C@@H]2CC[C@@H]2C1 757154446 582945671 /nfs/dbraw/zinc/94/56/71/582945671.db2.gz MFNZKTGKDVCTAB-SRSLHRDFSA-N 0 0 169.224 0.979 10 0 ACAERN C[C@@H]1[C@@H]2OCC[C@@H]2[C@@]1([NH3+])CC(=O)[O-] 757159199 582945676 /nfs/dbraw/zinc/94/56/76/582945676.db2.gz LORQFBAOKYXJIO-CRYJXSNHSA-N 0 0 185.223 0.213 10 0 ACAERN [NH3+]C1(CC(=O)[O-])C[C@@H]2CC[C@H]2C1 757154438 582945691 /nfs/dbraw/zinc/94/56/91/582945691.db2.gz MFNZKTGKDVCTAB-BQBZGAKWSA-N 0 0 169.224 0.979 10 0 ACAERN CCn1cnc([C@@H]([NH3+])CC(=O)[O-])c1 757154885 582945873 /nfs/dbraw/zinc/94/58/73/582945873.db2.gz VFGZGQTXXBYOIP-LURJTMIESA-N 0 0 183.211 0.378 10 0 ACAERN CSC[C@@](C)([NH3+])CC(=O)[O-] 757154539 582945876 /nfs/dbraw/zinc/94/58/76/582945876.db2.gz YDCUCXUNPVIAON-LURJTMIESA-N 0 0 163.242 0.542 10 0 ACAERN CSC[C@](C)([NH3+])CC(=O)[O-] 757154541 582945930 /nfs/dbraw/zinc/94/59/30/582945930.db2.gz YDCUCXUNPVIAON-ZCFIWIBFSA-N 0 0 163.242 0.542 10 0 ACAERN CCN(CC)C(=O)N1CC[C@H]1C(N)=O 757156858 582945990 /nfs/dbraw/zinc/94/59/90/582945990.db2.gz MKVJVBSJQSWDBP-ZETCQYMHSA-N 0 0 199.254 0.008 10 0 ACAERN C[C@@H]1[C@@H]2OCC[C@H]2[C@@]1([NH3+])CC(=O)[O-] 757159204 582946134 /nfs/dbraw/zinc/94/61/34/582946134.db2.gz LORQFBAOKYXJIO-MTSNSDSCSA-N 0 0 185.223 0.213 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@H]2CCC[C@H]21 757159236 582946163 /nfs/dbraw/zinc/94/61/63/582946163.db2.gz MNAYHIXOKDYXDB-BHNWBGBOSA-N 0 0 169.224 0.979 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccns1 757154756 582946227 /nfs/dbraw/zinc/94/62/27/582946227.db2.gz KKSMIFIBDHCSOE-ZETCQYMHSA-N 0 0 186.236 0.792 10 0 ACAERN CC(C)OC(=O)N1CC[C@@H]1C(N)=O 757162149 582946656 /nfs/dbraw/zinc/94/66/56/582946656.db2.gz WVPXICUETUPGEO-ZCFIWIBFSA-N 0 0 186.211 0.091 10 0 ACAERN CC(C)OC(=O)N1CC[C@H]1C(N)=O 757162132 582947282 /nfs/dbraw/zinc/94/72/82/582947282.db2.gz WVPXICUETUPGEO-LURJTMIESA-N 0 0 186.211 0.091 10 0 ACAERN CC[C@H]([NH3+])[C@H](F)C(=O)[O-] 757173089 582948882 /nfs/dbraw/zinc/94/88/82/582948882.db2.gz XWXZFLKESOGHHJ-IMJSIDKUSA-N 0 0 135.138 0.146 10 0 ACAERN [NH3+][C@H](C[C@@H]1CC(F)(F)CO1)C(=O)[O-] 757173568 582948884 /nfs/dbraw/zinc/94/88/84/582948884.db2.gz IFQPVOFAVVKQDI-RFZPGFLSSA-N 0 0 195.165 0.213 10 0 ACAERN [NH3+][C@@H](C[C@@H]1CC(F)(F)CO1)C(=O)[O-] 757173572 582948886 /nfs/dbraw/zinc/94/88/86/582948886.db2.gz IFQPVOFAVVKQDI-UHNVWZDZSA-N 0 0 195.165 0.213 10 0 ACAERN CC[C@H]([NH3+])[C@@H](F)C(=O)[O-] 757173090 582948314 /nfs/dbraw/zinc/94/83/14/582948314.db2.gz XWXZFLKESOGHHJ-IUYQGCFVSA-N 0 0 135.138 0.146 10 0 ACAERN COC(=O)[C@H](N)C[C@H](C)C1CC1 757173607 582948364 /nfs/dbraw/zinc/94/83/64/582948364.db2.gz MMPLSULBNQFRCB-POYBYMJQSA-N 0 0 171.240 0.923 10 0 ACAERN Nc1c[nH]nc1-c1c[nH]cn1 757170892 582948379 /nfs/dbraw/zinc/94/83/79/582948379.db2.gz LERADNJJEODMSJ-UHFFFAOYSA-N 0 0 149.157 0.382 10 0 ACAERN [NH3+][C@H]1COc2ncc(C(=O)[O-])cc21 757171810 582948385 /nfs/dbraw/zinc/94/83/85/582948385.db2.gz IWKKMTPFERDALM-LURJTMIESA-N 0 0 180.163 0.172 10 0 ACAERN CSC[C@](C)([NH3+])[C@@H](C)C(=O)[O-] 757171828 582948888 /nfs/dbraw/zinc/94/88/88/582948888.db2.gz JADCWJBEYJBITJ-FSPLSTOPSA-N 0 0 177.269 0.788 10 0 ACAERN CSC[C@@](C)([NH3+])[C@H](F)C(=O)[O-] 757172877 582948457 /nfs/dbraw/zinc/94/84/57/582948457.db2.gz SZEFXBCSCANEIS-INEUFUBQSA-N 0 0 181.232 0.490 10 0 ACAERN CC[C@H](C(=O)[O-])C1([NH3+])CSC1 757173106 582948524 /nfs/dbraw/zinc/94/85/24/582948524.db2.gz ZXNUNALZWGMZAS-RXMQYKEDSA-N 0 0 175.253 0.542 10 0 ACAERN CC1(C[C@@H]([NH3+])C(=O)[O-])CCOCC1 757174930 582948544 /nfs/dbraw/zinc/94/85/44/582948544.db2.gz VTDRPIMHFZKZIH-SSDOTTSWSA-N 0 0 187.239 0.605 10 0 ACAERN CC[C@@H]([NH3+])[C@@H](F)C(=O)[O-] 757173091 582948895 /nfs/dbraw/zinc/94/88/95/582948895.db2.gz XWXZFLKESOGHHJ-QWWZWVQMSA-N 0 0 135.138 0.146 10 0 ACAERN CSC[C@](C)([NH3+])[C@@H](F)C(=O)[O-] 757172879 582948581 /nfs/dbraw/zinc/94/85/81/582948581.db2.gz SZEFXBCSCANEIS-NJGYIYPDSA-N 0 0 181.232 0.490 10 0 ACAERN [NH3+]C1(CCC(=O)[O-])CSC1 757173103 582948615 /nfs/dbraw/zinc/94/86/15/582948615.db2.gz ZMXVMGWVTRYIBP-UHFFFAOYSA-N 0 0 161.226 0.296 10 0 ACAERN C/C=C/[C@@](C)([NH3+])CC(=O)[O-] 757172868 582948634 /nfs/dbraw/zinc/94/86/34/582948634.db2.gz SYIMFFMCMMZEAI-KGGZQZJCSA-N 0 0 143.186 0.755 10 0 ACAERN C/C=C/[C@](C)([NH3+])CC(=O)[O-] 757172869 582948658 /nfs/dbraw/zinc/94/86/58/582948658.db2.gz SYIMFFMCMMZEAI-SDLBARTOSA-N 0 0 143.186 0.755 10 0 ACAERN CC1(C[C@H]([NH3+])C(=O)[O-])CCOCC1 757174931 582948906 /nfs/dbraw/zinc/94/89/06/582948906.db2.gz VTDRPIMHFZKZIH-ZETCQYMHSA-N 0 0 187.239 0.605 10 0 ACAERN COC(=O)[C@H](N)C[C@@H](C)C1CC1 757173605 582948735 /nfs/dbraw/zinc/94/87/35/582948735.db2.gz MMPLSULBNQFRCB-HTRCEHHLSA-N 0 0 171.240 0.923 10 0 ACAERN [NH3+][C@@H]1COc2ncc(C(=O)[O-])cc21 757171816 582948748 /nfs/dbraw/zinc/94/87/48/582948748.db2.gz IWKKMTPFERDALM-ZCFIWIBFSA-N 0 0 180.163 0.172 10 0 ACAERN C[C@H](C(=O)[O-])C1([NH3+])CCCC1 757172856 582948778 /nfs/dbraw/zinc/94/87/78/582948778.db2.gz SJYVYYLBXRERMM-ZCFIWIBFSA-N 0 0 157.213 0.979 10 0 ACAERN COC(=O)[C@@H](N)C[C@H](C)C1CC1 757173616 582948785 /nfs/dbraw/zinc/94/87/85/582948785.db2.gz MMPLSULBNQFRCB-XPUUQOCRSA-N 0 0 171.240 0.923 10 0 ACAERN CC[C@@H]([NH3+])[C@H](F)C(=O)[O-] 757173088 582948800 /nfs/dbraw/zinc/94/88/00/582948800.db2.gz XWXZFLKESOGHHJ-DMTCNVIQSA-N 0 0 135.138 0.146 10 0 ACAERN CSC[C@@](C)([NH3+])[C@@H](F)C(=O)[O-] 757172881 582948829 /nfs/dbraw/zinc/94/88/29/582948829.db2.gz SZEFXBCSCANEIS-UJURSFKZSA-N 0 0 181.232 0.490 10 0 ACAERN CCn1cc(-c2n[nH]cc2N)cn1 757171796 582948839 /nfs/dbraw/zinc/94/88/39/582948839.db2.gz XIRLZNVTBJQXDJ-UHFFFAOYSA-N 0 0 177.211 0.875 10 0 ACAERN COC(=O)[C@@H](N)C[C@@H](C)C1CC1 757173611 582948845 /nfs/dbraw/zinc/94/88/45/582948845.db2.gz MMPLSULBNQFRCB-SVRRBLITSA-N 0 0 171.240 0.923 10 0 ACAERN CSC[C@@](C)([NH3+])[C@@H](C)C(=O)[O-] 757171823 582948867 /nfs/dbraw/zinc/94/88/67/582948867.db2.gz JADCWJBEYJBITJ-CAHLUQPWSA-N 0 0 177.269 0.788 10 0 ACAERN CC(C)C(=O)CCC[C@@H]([NH3+])C(=O)[O-] 757173525 582948872 /nfs/dbraw/zinc/94/88/72/582948872.db2.gz CORGSKSFZDFVLW-SSDOTTSWSA-N 0 0 187.239 0.794 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]([NH3+])[C@@H](F)C(=O)[O-] 757172842 582948874 /nfs/dbraw/zinc/94/88/74/582948874.db2.gz RONGDILQSLIAEA-JGWLITMVSA-N 0 0 161.176 0.392 10 0 ACAERN CC(C)C(=O)CCC[C@H]([NH3+])C(=O)[O-] 757174608 582948914 /nfs/dbraw/zinc/94/89/14/582948914.db2.gz CORGSKSFZDFVLW-ZETCQYMHSA-N 0 0 187.239 0.794 10 0 ACAERN CC1CC(C[C@@H]([NH3+])C(=O)[O-])C1 757174659 582948926 /nfs/dbraw/zinc/94/89/26/582948926.db2.gz UMRFNUOKOFWBFM-KPGICGJXSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]([NH3+])[C@@H](F)C(=O)[O-] 757172843 582948938 /nfs/dbraw/zinc/94/89/38/582948938.db2.gz RONGDILQSLIAEA-MOJAZDJTSA-N 0 0 161.176 0.392 10 0 ACAERN [NH3+][C@@H](CC1CC1)[C@H](F)C(=O)[O-] 757171765 582948940 /nfs/dbraw/zinc/94/89/40/582948940.db2.gz IUNXESVZWHCUPM-WDSKDSINSA-N 0 0 161.176 0.537 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]([NH3+])[C@H](F)C(=O)[O-] 757172844 582948950 /nfs/dbraw/zinc/94/89/50/582948950.db2.gz RONGDILQSLIAEA-VANKVMQKSA-N 0 0 161.176 0.392 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]([NH3+])[C@H](F)C(=O)[O-] 757172841 582948970 /nfs/dbraw/zinc/94/89/70/582948970.db2.gz RONGDILQSLIAEA-DPYQTVNSSA-N 0 0 161.176 0.392 10 0 ACAERN [NH3+][C@H](C[C@H]1CC(F)(F)CO1)C(=O)[O-] 757173563 582948980 /nfs/dbraw/zinc/94/89/80/582948980.db2.gz IFQPVOFAVVKQDI-CRCLSJGQSA-N 0 0 195.165 0.213 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccsn1 757189817 582949354 /nfs/dbraw/zinc/94/93/54/582949354.db2.gz HSCKIOOYJYPOFD-WDSKDSINSA-N 0 0 198.247 0.531 10 0 ACAERN CC1CC(C[C@H]([NH3+])C(=O)[O-])C1 757175180 582949272 /nfs/dbraw/zinc/94/92/72/582949272.db2.gz UMRFNUOKOFWBFM-AHXFUIDQSA-N 0 0 157.213 0.835 10 0 ACAERN Cc1nn(-c2cnccn2)cc1C[NH3+] 757189394 582949288 /nfs/dbraw/zinc/94/92/88/582949288.db2.gz HCYPMOZYNVPFFJ-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN CC(=O)[C@H](F)C(=O)OC(C)C 757189373 582949318 /nfs/dbraw/zinc/94/93/18/582949318.db2.gz HJJGGTHBMUITTL-LURJTMIESA-N 0 0 162.160 0.865 10 0 ACAERN Cc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])[nH]n1 757187925 582949386 /nfs/dbraw/zinc/94/93/86/582949386.db2.gz FLCVWQGVDQJPAD-RNFRBKRXSA-N 0 0 195.222 0.106 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccc[nH]1 757190396 582949394 /nfs/dbraw/zinc/94/93/94/582949394.db2.gz RGMULLKDXZCLRX-NKWVEPMBSA-N 0 0 180.207 0.402 10 0 ACAERN Cn1cc(CO)c(CC2CC2)n1 757175205 582949437 /nfs/dbraw/zinc/94/94/37/582949437.db2.gz ATAJSCVIEPNLKD-UHFFFAOYSA-N 0 0 166.224 0.865 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccsn1 757189815 582949454 /nfs/dbraw/zinc/94/94/54/582949454.db2.gz HSCKIOOYJYPOFD-RITPCOANSA-N 0 0 198.247 0.531 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccon1 757189182 582949482 /nfs/dbraw/zinc/94/94/82/582949482.db2.gz GYRHHCKGJRJCML-PHDIDXHHSA-N 0 0 182.179 0.062 10 0 ACAERN Cn1cc(N)c(CC2CC2)n1 757175941 582949494 /nfs/dbraw/zinc/94/94/94/582949494.db2.gz NWLFFYATAAWPFB-UHFFFAOYSA-N 0 0 151.213 0.955 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccon1 757189184 582949497 /nfs/dbraw/zinc/94/94/97/582949497.db2.gz GYRHHCKGJRJCML-RITPCOANSA-N 0 0 182.179 0.062 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccon1 757189189 582949507 /nfs/dbraw/zinc/94/95/07/582949507.db2.gz GYRHHCKGJRJCML-WDSKDSINSA-N 0 0 182.179 0.062 10 0 ACAERN Cc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])[nH]n1 757187916 582949627 /nfs/dbraw/zinc/94/96/27/582949627.db2.gz FLCVWQGVDQJPAD-NKWVEPMBSA-N 0 0 195.222 0.106 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cc[nH]c1 757186655 582949651 /nfs/dbraw/zinc/94/96/51/582949651.db2.gz DWUSQFCKGGIBIR-HTQZYQBOSA-N 0 0 180.207 0.402 10 0 ACAERN CC(=O)[C@@H](F)C(=O)OC(C)C 757189383 582949673 /nfs/dbraw/zinc/94/96/73/582949673.db2.gz HJJGGTHBMUITTL-ZCFIWIBFSA-N 0 0 162.160 0.865 10 0 ACAERN Cc1c[nH]nc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757187806 582949688 /nfs/dbraw/zinc/94/96/88/582949688.db2.gz FGTKIYJFYHAXLX-BQBZGAKWSA-N 0 0 195.222 0.106 10 0 ACAERN Cc1c[nH]nc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 757187824 582949702 /nfs/dbraw/zinc/94/97/02/582949702.db2.gz FGTKIYJFYHAXLX-NKWVEPMBSA-N 0 0 195.222 0.106 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@]12CCSC2 757183342 582949708 /nfs/dbraw/zinc/94/97/08/582949708.db2.gz BFTURVIAAWSIEK-HTRCEHHLSA-N 0 0 187.264 0.414 10 0 ACAERN COC(=O)/C=C(/C)c1ccn(C)n1 757191946 582949752 /nfs/dbraw/zinc/94/97/52/582949752.db2.gz LLMSAPIYXSCDRS-SREVYHEPSA-N 0 0 180.207 0.996 10 0 ACAERN CCC[NH2+]Cc1cc(C(=O)[O-])nn1C 757179366 582949780 /nfs/dbraw/zinc/94/97/80/582949780.db2.gz CISNRPOZFXIBSU-UHFFFAOYSA-N 0 0 197.238 0.618 10 0 ACAERN O=C([O-])C[C@@H]1CCCC12C[NH2+]C2 757195261 582949949 /nfs/dbraw/zinc/94/99/49/582949949.db2.gz JGNPAUYCZIWMIW-ZETCQYMHSA-N 0 0 169.224 0.851 10 0 ACAERN Cc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])[nH]n1 757187945 582949806 /nfs/dbraw/zinc/94/98/06/582949806.db2.gz FLCVWQGVDQJPAD-RQJHMYQMSA-N 0 0 195.222 0.106 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccon1 757189179 582949823 /nfs/dbraw/zinc/94/98/23/582949823.db2.gz GYRHHCKGJRJCML-NTSWFWBYSA-N 0 0 182.179 0.062 10 0 ACAERN Cc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])co1 757194357 582949962 /nfs/dbraw/zinc/94/99/62/582949962.db2.gz XHXVICHEBPCXDN-DTWKUNHWSA-N 0 0 195.218 0.976 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccns1 757193811 582949965 /nfs/dbraw/zinc/94/99/65/582949965.db2.gz SIBGXFQZFOWTQZ-PHDIDXHHSA-N 0 0 198.247 0.531 10 0 ACAERN Cc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])co1 757194354 582949983 /nfs/dbraw/zinc/94/99/83/582949983.db2.gz XHXVICHEBPCXDN-BDAKNGLRSA-N 0 0 195.218 0.976 10 0 ACAERN Cc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])co1 757194365 582950000 /nfs/dbraw/zinc/95/00/00/582950000.db2.gz XHXVICHEBPCXDN-IUCAKERBSA-N 0 0 195.218 0.976 10 0 ACAERN Cc1conc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 757190507 582950112 /nfs/dbraw/zinc/95/01/12/582950112.db2.gz JGIIIKCTNOUCFS-NKWVEPMBSA-N 0 0 196.206 0.371 10 0 ACAERN O=C([O-])C[C@H]1CCCC12C[NH2+]C2 757195259 582950146 /nfs/dbraw/zinc/95/01/46/582950146.db2.gz JGNPAUYCZIWMIW-SSDOTTSWSA-N 0 0 169.224 0.851 10 0 ACAERN Cc1conc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757190480 582950162 /nfs/dbraw/zinc/95/01/62/582950162.db2.gz JGIIIKCTNOUCFS-BQBZGAKWSA-N 0 0 196.206 0.371 10 0 ACAERN Cc1conc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757190512 582950183 /nfs/dbraw/zinc/95/01/83/582950183.db2.gz JGIIIKCTNOUCFS-RQJHMYQMSA-N 0 0 196.206 0.371 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccns1 757193814 582950203 /nfs/dbraw/zinc/95/02/03/582950203.db2.gz SIBGXFQZFOWTQZ-RITPCOANSA-N 0 0 198.247 0.531 10 0 ACAERN Cc1nn(-c2cnccn2)cc1CO 757195525 582950220 /nfs/dbraw/zinc/95/02/20/582950220.db2.gz GODPREDBJQMUBN-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN Cc1nn(-c2cccnn2)cc1C=O 757195460 582950225 /nfs/dbraw/zinc/95/02/25/582950225.db2.gz GATVEYGGBNJQKQ-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc[nH]1 757190433 582950338 /nfs/dbraw/zinc/95/03/38/582950338.db2.gz RGMULLKDXZCLRX-RQJHMYQMSA-N 0 0 180.207 0.402 10 0 ACAERN Cc1conc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 757190508 582950394 /nfs/dbraw/zinc/95/03/94/582950394.db2.gz JGIIIKCTNOUCFS-RNFRBKRXSA-N 0 0 196.206 0.371 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccc[nH]1 757190394 582950396 /nfs/dbraw/zinc/95/03/96/582950396.db2.gz RGMULLKDXZCLRX-BQBZGAKWSA-N 0 0 180.207 0.402 10 0 ACAERN Cc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])co1 757194366 582950417 /nfs/dbraw/zinc/95/04/17/582950417.db2.gz XHXVICHEBPCXDN-RKDXNWHRSA-N 0 0 195.218 0.976 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccns1 757193818 582950437 /nfs/dbraw/zinc/95/04/37/582950437.db2.gz SIBGXFQZFOWTQZ-WDSKDSINSA-N 0 0 198.247 0.531 10 0 ACAERN Cc1nn(-c2cccnn2)cc1CO 757195953 582950629 /nfs/dbraw/zinc/95/06/29/582950629.db2.gz MAQRYLBPPPIOLF-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN COC[C@@H](C)n1cc(CO)c(C)n1 757196063 582951089 /nfs/dbraw/zinc/95/10/89/582951089.db2.gz OQWWSDWDYFXXFT-SSDOTTSWSA-N 0 0 184.239 0.891 10 0 ACAERN Cc1nn([C@@H]2CCOC2)cc1CO 757196055 582951098 /nfs/dbraw/zinc/95/10/98/582951098.db2.gz ODPADEHVBYHCBA-SECBINFHSA-N 0 0 182.223 0.645 10 0 ACAERN Cc1nn(-c2ncccn2)cc1CO 757196452 582951146 /nfs/dbraw/zinc/95/11/46/582951146.db2.gz UHUGDCSXXNJCCW-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN Cc1nn([C@H]2CCOC2)cc1CO 757196056 582951411 /nfs/dbraw/zinc/95/14/11/582951411.db2.gz ODPADEHVBYHCBA-VIFPVBQESA-N 0 0 182.223 0.645 10 0 ACAERN COCCn1cc(C=O)c(C)n1 757196058 582951498 /nfs/dbraw/zinc/95/14/98/582951498.db2.gz OKNNWSZVJFXNCK-UHFFFAOYSA-N 0 0 168.196 0.650 10 0 ACAERN COC[C@H](C)n1cc(CO)c(C)n1 757196064 582951515 /nfs/dbraw/zinc/95/15/15/582951515.db2.gz OQWWSDWDYFXXFT-ZETCQYMHSA-N 0 0 184.239 0.891 10 0 ACAERN O=C([O-])[C@@]12CC[C@@H](CC[NH2+]1)C2 757215494 582953395 /nfs/dbraw/zinc/95/33/95/582953395.db2.gz VLURKINRORPOTQ-XPUUQOCRSA-N 0 0 155.197 0.603 10 0 ACAERN O=C1CCCN1CN1CC[C@@H](F)C1 840102794 582956345 /nfs/dbraw/zinc/95/63/45/582956345.db2.gz DGRGBSUSAVPELJ-MRVPVSSYSA-N 0 0 186.230 0.610 10 0 ACAERN CCOCCOC(=O)Cn1cccn1 807630848 582956381 /nfs/dbraw/zinc/95/63/81/582956381.db2.gz CLMFHBSWJMXKRM-UHFFFAOYSA-N 0 0 198.222 0.463 10 0 ACAERN CCOCCOC(=O)c1cnn(C)c1 807622792 582956597 /nfs/dbraw/zinc/95/65/97/582956597.db2.gz HSOWUAULJXQNOD-UHFFFAOYSA-N 0 0 198.222 0.613 10 0 ACAERN O=C1CCCN1CN1CC[C@H](F)C1 840102795 582956732 /nfs/dbraw/zinc/95/67/32/582956732.db2.gz DGRGBSUSAVPELJ-QMMMGPOBSA-N 0 0 186.230 0.610 10 0 ACAERN O=C(NN1CCCC1)[C@@H]1CCCCO1 808010255 582957078 /nfs/dbraw/zinc/95/70/78/582957078.db2.gz QJZHLLLJHILLHE-VIFPVBQESA-N 0 0 198.266 0.683 10 0 ACAERN O=C(NN1CCCC1)[C@H]1CCCCO1 808010254 582957175 /nfs/dbraw/zinc/95/71/75/582957175.db2.gz QJZHLLLJHILLHE-SECBINFHSA-N 0 0 198.266 0.683 10 0 ACAERN O=C(NN1CCCC1)[C@@H]1CCCOC1 808009955 582957207 /nfs/dbraw/zinc/95/72/07/582957207.db2.gz DMJYTBUKCKGVNQ-SECBINFHSA-N 0 0 198.266 0.540 10 0 ACAERN Nc1ccc2c(c1)ncc1nncn12 757547710 582957240 /nfs/dbraw/zinc/95/72/40/582957240.db2.gz ZAMCHYABAXNOKM-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN O=C(NN1CCCC1)[C@H]1CCCOC1 808009956 582957492 /nfs/dbraw/zinc/95/74/92/582957492.db2.gz DMJYTBUKCKGVNQ-VIFPVBQESA-N 0 0 198.266 0.540 10 0 ACAERN Cc1ncc(C(=O)NN2CCCC2)[nH]1 808010363 582957549 /nfs/dbraw/zinc/95/75/49/582957549.db2.gz UTNJMSXJKDICHX-UHFFFAOYSA-N 0 0 194.238 0.459 10 0 ACAERN C[C@H]1C[C@@H]1n1nnc2c(N)ncnc21 757564649 582957556 /nfs/dbraw/zinc/95/75/56/582957556.db2.gz DWDBSBJYLJUMOM-WHFBIAKZSA-N 0 0 190.210 0.384 10 0 ACAERN CCCn1nnc2c(=S)[nH]cnc21 757566514 582957678 /nfs/dbraw/zinc/95/76/78/582957678.db2.gz FYNQNGGNRMYRNT-UHFFFAOYSA-N 0 0 195.251 0.920 10 0 ACAERN O=C(O[C@H]1CNOC1)c1ccccn1 808091283 582957686 /nfs/dbraw/zinc/95/76/86/582957686.db2.gz HZFYKYZVZHQKOJ-ZETCQYMHSA-N 0 0 194.190 0.142 10 0 ACAERN C/C(=C\C(=O)O[C@H]1CNOC1)C1CC1 808090443 582957927 /nfs/dbraw/zinc/95/79/27/582957927.db2.gz DQVMOAHFOCKBID-IYNCYZAOSA-N 0 0 197.234 0.789 10 0 ACAERN Cn1nncc1-c1ccc(C=O)cn1 757572494 582957936 /nfs/dbraw/zinc/95/79/36/582957936.db2.gz ROQDJXPYEGGKHG-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cc1ccoc1C(=O)O[C@H]1CNOC1 808091146 582957947 /nfs/dbraw/zinc/95/79/47/582957947.db2.gz DWCIXBDCZDYNCB-ZETCQYMHSA-N 0 0 197.190 0.648 10 0 ACAERN O=C(O[C@H]1CNOC1)c1ccncc1 808091411 582957949 /nfs/dbraw/zinc/95/79/49/582957949.db2.gz CSJCRAAXDCNUOJ-QMMMGPOBSA-N 0 0 194.190 0.142 10 0 ACAERN C/C(=C/C(=O)O[C@H]1CNOC1)C1CC1 808090444 582957971 /nfs/dbraw/zinc/95/79/71/582957971.db2.gz DQVMOAHFOCKBID-WYDVEAGSSA-N 0 0 197.234 0.789 10 0 ACAERN CC(C)=CCOC(=O)[C@@H]1CNC(=O)N1 808516931 582957997 /nfs/dbraw/zinc/95/79/97/582957997.db2.gz RQGWUBXSEYXDAQ-ZETCQYMHSA-N 0 0 198.222 0.177 10 0 ACAERN O=C(O[C@H]1CNOC1)c1cccnc1 808091497 582958010 /nfs/dbraw/zinc/95/80/10/582958010.db2.gz FIDRUGHIRSJXTI-QMMMGPOBSA-N 0 0 194.190 0.142 10 0 ACAERN O=C(O[C@H]1CNOC1)c1ccccc1 808091564 582958064 /nfs/dbraw/zinc/95/80/64/582958064.db2.gz GXMLZVQTSHGELR-VIFPVBQESA-N 0 0 193.202 0.747 10 0 ACAERN Cn1nncc1-c1ccc(C=O)nc1 757570229 582958155 /nfs/dbraw/zinc/95/81/55/582958155.db2.gz AZGWMSOTIANLML-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN CNc1nc(CCO)nc2[nH]ccc12 757570938 582958208 /nfs/dbraw/zinc/95/82/08/582958208.db2.gz ZVFMXMPIQPYFSB-UHFFFAOYSA-N 0 0 192.222 0.486 10 0 ACAERN CC[C@@H](C)n1nnc2c(N)ncnc21 757570164 582958260 /nfs/dbraw/zinc/95/82/60/582958260.db2.gz VOMHRKKKJNRCEU-RXMQYKEDSA-N 0 0 192.226 0.775 10 0 ACAERN CC[C@H](C)n1nnc2c(N)ncnc21 757570175 582958310 /nfs/dbraw/zinc/95/83/10/582958310.db2.gz VOMHRKKKJNRCEU-YFKPBYRVSA-N 0 0 192.226 0.775 10 0 ACAERN S=c1[nH]cnc2c1nnn2C1CC1 757565919 582958393 /nfs/dbraw/zinc/95/83/93/582958393.db2.gz CNEQEAMAFYIBQY-UHFFFAOYSA-N 0 0 193.235 0.845 10 0 ACAERN CC(C)=CCOC(=O)[C@H]1CNC(=O)N1 808516930 582958491 /nfs/dbraw/zinc/95/84/91/582958491.db2.gz RQGWUBXSEYXDAQ-SSDOTTSWSA-N 0 0 198.222 0.177 10 0 ACAERN CCOCCOC(=O)c1cn(C)nn1 808660674 582958896 /nfs/dbraw/zinc/95/88/96/582958896.db2.gz HJEBEVPGAIQYMH-UHFFFAOYSA-N 0 0 199.210 0.008 10 0 ACAERN C[C@H](OC(=O)c1cn(C)nn1)C1CC1 808657274 582958961 /nfs/dbraw/zinc/95/89/61/582958961.db2.gz QKKLUDOSNZPSNM-LURJTMIESA-N 0 0 195.222 0.770 10 0 ACAERN CC1(CC(=O)OCC(N)=O)CCCC1 808621038 582959238 /nfs/dbraw/zinc/95/92/38/582959238.db2.gz RTFIKDIZEPYNFG-UHFFFAOYSA-N 0 0 199.250 0.985 10 0 ACAERN CC[C@H](C)C(=O)O[C@@H]1CCC(=O)NC1 809025661 582959699 /nfs/dbraw/zinc/95/96/99/582959699.db2.gz HLDRXPBNLGJOQS-JGVFFNPUSA-N 0 0 199.250 0.854 10 0 ACAERN O=C1CCC[C@@H](CC(=O)OC2CC2)N1 809002763 582959689 /nfs/dbraw/zinc/95/96/89/582959689.db2.gz KRABWOXJRSXBAA-ZETCQYMHSA-N 0 0 197.234 0.751 10 0 ACAERN CC[C@@H](C)C(=O)O[C@@H]1CCC(=O)NC1 809025659 582959755 /nfs/dbraw/zinc/95/97/55/582959755.db2.gz HLDRXPBNLGJOQS-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@@H]1C[C@H]1COC(=O)c1cn(C)nn1 808981862 582959781 /nfs/dbraw/zinc/95/97/81/582959781.db2.gz VCSWMCAOGOARLK-RQJHMYQMSA-N 0 0 195.222 0.628 10 0 ACAERN CC[C@H](C)C(=O)O[C@H]1CCC(=O)NC1 809025664 582959783 /nfs/dbraw/zinc/95/97/83/582959783.db2.gz HLDRXPBNLGJOQS-YUMQZZPRSA-N 0 0 199.250 0.854 10 0 ACAERN C=COCCOC(=O)c1cn(C)nn1 808995995 582959821 /nfs/dbraw/zinc/95/98/21/582959821.db2.gz KSCDDNYRNXRIJH-UHFFFAOYSA-N 0 0 197.194 0.132 10 0 ACAERN CCCCC(=O)O[C@@H]1CCC(=O)NC1 809021974 582959844 /nfs/dbraw/zinc/95/98/44/582959844.db2.gz JCKQWEUPQGIXIQ-MRVPVSSYSA-N 0 0 199.250 0.998 10 0 ACAERN Cn1cc(C(=O)O[C@H]2C=CCC2)nn1 808998001 582959858 /nfs/dbraw/zinc/95/98/58/582959858.db2.gz SUGBNDCJVSZKEA-ZETCQYMHSA-N 0 0 193.206 0.691 10 0 ACAERN Cn1cc(C(=O)O[C@@H]2C=CCC2)nn1 808998000 582959862 /nfs/dbraw/zinc/95/98/62/582959862.db2.gz SUGBNDCJVSZKEA-SSDOTTSWSA-N 0 0 193.206 0.691 10 0 ACAERN Cn1cc(C(=O)OCC2(C)CC2)nn1 809007641 582959893 /nfs/dbraw/zinc/95/98/93/582959893.db2.gz WQLFVCZVJNBWLT-UHFFFAOYSA-N 0 0 195.222 0.772 10 0 ACAERN CC(C)CC(=O)O[C@@H]1CCC(=O)NC1 809017999 582959921 /nfs/dbraw/zinc/95/99/21/582959921.db2.gz QLFJRULLAYWUFC-MRVPVSSYSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@H]1C[C@H]1COC(=O)c1cn(C)nn1 808981859 582960126 /nfs/dbraw/zinc/96/01/26/582960126.db2.gz VCSWMCAOGOARLK-BQBZGAKWSA-N 0 0 195.222 0.628 10 0 ACAERN Cn1cc(C(=O)OCC2(F)CC2)nn1 809006791 582960134 /nfs/dbraw/zinc/96/01/34/582960134.db2.gz KTCQERCHZZJDNW-UHFFFAOYSA-N 0 0 199.185 0.474 10 0 ACAERN CC(C)CC(=O)O[C@H]1CCC(=O)NC1 809018002 582960199 /nfs/dbraw/zinc/96/01/99/582960199.db2.gz QLFJRULLAYWUFC-QMMMGPOBSA-N 0 0 199.250 0.854 10 0 ACAERN CC[C@@H](C)C(=O)O[C@H]1CCC(=O)NC1 809025663 582960208 /nfs/dbraw/zinc/96/02/08/582960208.db2.gz HLDRXPBNLGJOQS-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CCCCC(=O)O[C@H]1CCC(=O)NC1 809021976 582960221 /nfs/dbraw/zinc/96/02/21/582960221.db2.gz JCKQWEUPQGIXIQ-QMMMGPOBSA-N 0 0 199.250 0.998 10 0 ACAERN CC/C=C/COC(=O)c1cn(C)nn1 808980952 582960222 /nfs/dbraw/zinc/96/02/22/582960222.db2.gz VPQLOPJQBLGVQY-SNAWJCMRSA-N 0 0 195.222 0.938 10 0 ACAERN O=C1CC[C@@H](OC(=O)C2CCC2)CN1 809028466 582960227 /nfs/dbraw/zinc/96/02/27/582960227.db2.gz CAKVWXHXIBCOHW-MRVPVSSYSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@H]1C[C@@H]1COC(=O)c1cn(C)nn1 808981860 582960259 /nfs/dbraw/zinc/96/02/59/582960259.db2.gz 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582983872 /nfs/dbraw/zinc/98/38/72/582983872.db2.gz CFCNEPSBBLRPMU-RNFRBKRXSA-N 0 0 194.238 0.436 10 0 ACAERN CCn1ncc(C(=O)OCC2CC2)n1 815428270 582983873 /nfs/dbraw/zinc/98/38/73/582983873.db2.gz DFRUNVZIYRKPMG-UHFFFAOYSA-N 0 0 195.222 0.865 10 0 ACAERN CCn1nncc1C(=O)N1CCCO1 816040544 582984144 /nfs/dbraw/zinc/98/41/44/582984144.db2.gz JJOJZJJPPZIKBQ-UHFFFAOYSA-N 0 0 196.210 0.076 10 0 ACAERN C[C@@]1(C(=O)NOCCO)C[C@@H]2C[C@@H]2C1 816175410 582984147 /nfs/dbraw/zinc/98/41/47/582984147.db2.gz VJTRHZNNTJWSFS-MBTKJCJQSA-N 0 0 199.250 0.463 10 0 ACAERN CCn1ncc(C(=O)N2CC(F)C2)n1 816067291 582984153 /nfs/dbraw/zinc/98/41/53/582984153.db2.gz FQCOOSAMOGRXIS-UHFFFAOYSA-N 0 0 198.201 0.092 10 0 ACAERN CCNC(=O)CCOC(=O)[C@@H]1C[C@H]1C 816117149 582984220 /nfs/dbraw/zinc/98/42/20/582984220.db2.gz NLOSTUDQKKOYFZ-HTQZYQBOSA-N 0 0 199.250 0.712 10 0 ACAERN CCNC(=O)CCOC(=O)C1(C)CC1 816119638 582984258 /nfs/dbraw/zinc/98/42/58/582984258.db2.gz MEOINKHFPQIQBY-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN CCNC(=O)CCOC(=O)[C@@H]1C[C@@H]1C 816117150 582984288 /nfs/dbraw/zinc/98/42/88/582984288.db2.gz NLOSTUDQKKOYFZ-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN CCNC(=O)CCOC(=O)C1CCC1 816115667 582984298 /nfs/dbraw/zinc/98/42/98/582984298.db2.gz BGAQMRLDSINIRV-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN O=Cc1c[nH]c(C(=O)N2CCCO2)c1 816040528 582984310 /nfs/dbraw/zinc/98/43/10/582984310.db2.gz IRLWTLCSTRVIFQ-UHFFFAOYSA-N 0 0 194.190 0.605 10 0 ACAERN O=C(CN1CCCCC1=O)OC1CC1 816035156 582984388 /nfs/dbraw/zinc/98/43/88/582984388.db2.gz CKPDUOFFYWLFHS-UHFFFAOYSA-N 0 0 197.234 0.705 10 0 ACAERN CCNC(=O)CCOC(=O)[C@H]1C[C@@H]1C 816117152 582984411 /nfs/dbraw/zinc/98/44/11/582984411.db2.gz NLOSTUDQKKOYFZ-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN CCn1nc(C)c(C(=O)OC2CC2)n1 816035803 582984428 /nfs/dbraw/zinc/98/44/28/582984428.db2.gz VPMYQFZFSINIFN-UHFFFAOYSA-N 0 0 195.222 0.926 10 0 ACAERN O=C1CC[C@@H](C(=O)OC2CC2)CCN1 816035637 582984443 /nfs/dbraw/zinc/98/44/43/582984443.db2.gz 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/nfs/dbraw/zinc/98/49/35/582984935.db2.gz ZXNGDBHWIOZUQX-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN CCC(=O)OCCn1cnccc1=O 816274253 582984954 /nfs/dbraw/zinc/98/49/54/582984954.db2.gz LBLBUALYPMEQJS-UHFFFAOYSA-N 0 0 196.206 0.197 10 0 ACAERN Cc1cc(C(=O)Nc2cn[nH]n2)co1 816317857 582985049 /nfs/dbraw/zinc/98/50/49/582985049.db2.gz CTSFCJPWFUJLCO-UHFFFAOYSA-N 0 0 192.178 0.958 10 0 ACAERN O=C(C[C@@H]1CCOC1)Nc1cn[nH]n1 816318043 582985116 /nfs/dbraw/zinc/98/51/16/582985116.db2.gz JJAISNBAMHJKMA-LURJTMIESA-N 0 0 196.210 0.170 10 0 ACAERN O=C(C[C@H]1CCOC1)Nc1cn[nH]n1 816318044 582985233 /nfs/dbraw/zinc/98/52/33/582985233.db2.gz JJAISNBAMHJKMA-ZCFIWIBFSA-N 0 0 196.210 0.170 10 0 ACAERN CN1CC[C@@H](OC(=O)C2(C)CC2)C1=O 816450436 582985788 /nfs/dbraw/zinc/98/57/88/582985788.db2.gz UUDKOSLMYHSNBZ-SSDOTTSWSA-N 0 0 197.234 0.560 10 0 ACAERN CN1CC[C@H](OC(=O)C2(C)CC2)C1=O 816450437 582985790 /nfs/dbraw/zinc/98/57/90/582985790.db2.gz UUDKOSLMYHSNBZ-ZETCQYMHSA-N 0 0 197.234 0.560 10 0 ACAERN CC[C@@H](C)CC(=O)O[C@H]1CNOC1 816571542 582985887 /nfs/dbraw/zinc/98/58/87/582985887.db2.gz HTNWRWOUMDJZSH-SFYZADRCSA-N 0 0 187.239 0.869 10 0 ACAERN CSCCC(=O)O[C@H]1CNOC1 816572845 582985906 /nfs/dbraw/zinc/98/59/06/582985906.db2.gz GEYKZDKVCYKFPM-LURJTMIESA-N 0 0 191.252 0.186 10 0 ACAERN CC1(C(=O)O[C@H]2CNOC2)CC1 816572181 582985949 /nfs/dbraw/zinc/98/59/49/582985949.db2.gz FKOUZZNJARYKPA-LURJTMIESA-N 0 0 171.196 0.233 10 0 ACAERN CC[C@H](C)CC(=O)O[C@H]1CNOC1 816571543 582986015 /nfs/dbraw/zinc/98/60/15/582986015.db2.gz HTNWRWOUMDJZSH-YUMQZZPRSA-N 0 0 187.239 0.869 10 0 ACAERN O=C(N1CCO[C@H]2C[C@H]21)C(F)(F)F 816897550 582990872 /nfs/dbraw/zinc/99/08/72/582990872.db2.gz HMMOHPPGSBBJHM-UHNVWZDZSA-N 0 0 195.140 0.548 10 0 ACAERN CN1CC[C@@H](OC(=O)C(C)(C)C)C1=O 816448680 582986079 /nfs/dbraw/zinc/98/60/79/582986079.db2.gz ISHSHAHWPQBGKR-SSDOTTSWSA-N 0 0 199.250 0.806 10 0 ACAERN C/C=C(\CC)C(=O)O[C@H]1CNOC1 816571482 582986116 /nfs/dbraw/zinc/98/61/16/582986116.db2.gz GBKVXNFGUCSWEB-DKCNVOGISA-N 0 0 185.223 0.789 10 0 ACAERN C/C=C(/CC)C(=O)O[C@H]1CNOC1 816571483 582986122 /nfs/dbraw/zinc/98/61/22/582986122.db2.gz GBKVXNFGUCSWEB-PFPYCLJUSA-N 0 0 185.223 0.789 10 0 ACAERN CN1CC[C@H](OC(=O)C(C)(C)C)C1=O 816448681 582986146 /nfs/dbraw/zinc/98/61/46/582986146.db2.gz ISHSHAHWPQBGKR-ZETCQYMHSA-N 0 0 199.250 0.806 10 0 ACAERN O=C(CCC1CC1)O[C@H]1CNOC1 816572231 582986219 /nfs/dbraw/zinc/98/62/19/582986219.db2.gz HWKNTZBFKMKMQS-QMMMGPOBSA-N 0 0 185.223 0.623 10 0 ACAERN CC1CN(C(=O)c2cc(C=O)c[nH]2)C1 816498493 582986263 /nfs/dbraw/zinc/98/62/63/582986263.db2.gz WZPUCSPNPFQBTM-UHFFFAOYSA-N 0 0 192.218 0.919 10 0 ACAERN CCn1ncc(C(=O)N2CC(C)C2)n1 816498411 582986270 /nfs/dbraw/zinc/98/62/70/582986270.db2.gz UDXBIQHCXPHQIT-UHFFFAOYSA-N 0 0 194.238 0.390 10 0 ACAERN Cc1ocnc1C(=O)O[C@H]1CNOC1 816571541 582986295 /nfs/dbraw/zinc/98/62/95/582986295.db2.gz HQTJSPSCQCRZJZ-LURJTMIESA-N 0 0 198.178 0.043 10 0 ACAERN O=C(Cc1ccco1)O[C@H]1CNOC1 816572695 582986326 /nfs/dbraw/zinc/98/63/26/582986326.db2.gz ABYIHUZVKXJSKK-QMMMGPOBSA-N 0 0 197.190 0.269 10 0 ACAERN CC1CN(Cc2cnn(C)n2)C1 816595766 582986335 /nfs/dbraw/zinc/98/63/35/582986335.db2.gz ZXRWJXHEEKPKQO-UHFFFAOYSA-N 0 0 166.228 0.267 10 0 ACAERN COC[C@H]1CCN1Cc1cncnc1 816636691 582986766 /nfs/dbraw/zinc/98/67/66/582986766.db2.gz FFTCWLLMXPWXGP-SNVBAGLBSA-N 0 0 193.250 0.697 10 0 ACAERN CN(CCF)Cc1cn(C)nn1 816639785 582987259 /nfs/dbraw/zinc/98/72/59/582987259.db2.gz FXCZZYGVQWNLBV-UHFFFAOYSA-N 0 0 172.207 0.216 10 0 ACAERN COC[C@@H]1CCN1Cc1cncnc1 816636690 582987526 /nfs/dbraw/zinc/98/75/26/582987526.db2.gz FFTCWLLMXPWXGP-JTQLQIEISA-N 0 0 193.250 0.697 10 0 ACAERN Cn1ncc(CN2CC(C3CC3)C2)n1 816615966 582987529 /nfs/dbraw/zinc/98/75/29/582987529.db2.gz KQXFWVWVPQFKMO-UHFFFAOYSA-N 0 0 192.266 0.657 10 0 ACAERN c1nc(CN2CC3(CCOC3)C2)co1 816669904 582988109 /nfs/dbraw/zinc/98/81/09/582988109.db2.gz GFGIVZZUMZADLC-UHFFFAOYSA-N 0 0 194.234 0.897 10 0 ACAERN CC1(C)C[C@H]1C(=O)N[C@@H]1COC(=O)C1 816677684 582988712 /nfs/dbraw/zinc/98/87/12/582988712.db2.gz CCYFWVQTRODBKQ-BQBZGAKWSA-N 0 0 197.234 0.464 10 0 ACAERN C=C=CCNC(=O)CCCOC 816698106 582989292 /nfs/dbraw/zinc/98/92/92/582989292.db2.gz GNODSOABIPPRBT-UHFFFAOYSA-N 0 0 169.224 0.870 10 0 ACAERN C=C=CCNC(=O)COCC 816697466 582989303 /nfs/dbraw/zinc/98/93/03/582989303.db2.gz DTHSQAPNZWWZJR-UHFFFAOYSA-N 0 0 155.197 0.480 10 0 ACAERN C=C=CCNC(=O)c1cnccn1 816698076 582989324 /nfs/dbraw/zinc/98/93/24/582989324.db2.gz FRPFXALQRZNOGJ-UHFFFAOYSA-N 0 0 175.191 0.548 10 0 ACAERN CCO/C=C\C(=O)N1CCO[C@@H](C)C1 816834031 582989654 /nfs/dbraw/zinc/98/96/54/582989654.db2.gz CZCWEDKHNRSVCW-RNEXMXFGSA-N 0 0 199.250 0.784 10 0 ACAERN CONC(=O)Cc1ccnc(OC)c1 816846238 582989672 /nfs/dbraw/zinc/98/96/72/582989672.db2.gz UFRVXOLVGZSFHV-UHFFFAOYSA-N 0 0 196.206 0.310 10 0 ACAERN CON(C)C(=O)CN1CC(C)(C)C1 816811100 582989850 /nfs/dbraw/zinc/98/98/50/582989850.db2.gz LWLDAISVENMQCX-UHFFFAOYSA-N 0 0 186.255 0.348 10 0 ACAERN CCO/C=C\C(=O)N(C)C 816827726 582989881 /nfs/dbraw/zinc/98/98/81/582989881.db2.gz CCYMTDMJFMJUPX-WAYWQWQTSA-N 0 0 143.186 0.625 10 0 ACAERN CO[N-]C(=O)C[NH+]1CC(C)(C)C1 816845794 582989886 /nfs/dbraw/zinc/98/98/86/582989886.db2.gz CDAMOFCJVPGBBC-UHFFFAOYSA-N 0 0 172.228 0.006 10 0 ACAERN CCO/C=C\C(=O)N1CCO[C@H](C)C1 816834032 582989895 /nfs/dbraw/zinc/98/98/95/582989895.db2.gz CZCWEDKHNRSVCW-XTULLQBASA-N 0 0 199.250 0.784 10 0 ACAERN CCO/C=C/C(=O)N1CCO[C@@H](C)C1 816834029 582989925 /nfs/dbraw/zinc/98/99/25/582989925.db2.gz CZCWEDKHNRSVCW-DNQSNQRASA-N 0 0 199.250 0.784 10 0 ACAERN CCO/C=C/C(=O)N1CCO[C@H](C)C1 816834030 582990252 /nfs/dbraw/zinc/99/02/52/582990252.db2.gz CZCWEDKHNRSVCW-OTQAPUNGSA-N 0 0 199.250 0.784 10 0 ACAERN CON(C)C(=O)Cc1cc(C)no1 816810803 582990287 /nfs/dbraw/zinc/99/02/87/582990287.db2.gz AXQNPQQWVDWPNP-UHFFFAOYSA-N 0 0 184.195 0.545 10 0 ACAERN CCO/C=C/C(=O)N(C)C 816827725 582990323 /nfs/dbraw/zinc/99/03/23/582990323.db2.gz CCYMTDMJFMJUPX-AATRIKPKSA-N 0 0 143.186 0.625 10 0 ACAERN 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/nfs/dbraw/zinc/99/88/53/582998853.db2.gz AHRUXCKBWQSAPI-RTMURIBGSA-N 0 0 169.224 0.810 10 0 ACAERN C/C=C/C(=O)N1CC[C@@H]1COC 817813816 582998974 /nfs/dbraw/zinc/99/89/74/582998974.db2.gz AHRUXCKBWQSAPI-MPJRPATESA-N 0 0 169.224 0.810 10 0 ACAERN COC[C@H]1CCN1C(=O)OC 817813985 582999002 /nfs/dbraw/zinc/99/90/02/582999002.db2.gz CRUSVMVQFNVNAE-ZCFIWIBFSA-N 0 0 159.185 0.474 10 0 ACAERN C/C=C\C(=O)N1CC[C@H]1COC 817813819 582999262 /nfs/dbraw/zinc/99/92/62/582999262.db2.gz AHRUXCKBWQSAPI-VEMNSZJBSA-N 0 0 169.224 0.810 10 0 ACAERN COC[C@H]1CCN1C(=O)C(F)(F)F 817814921 582999270 /nfs/dbraw/zinc/99/92/70/582999270.db2.gz KECLMUUJBJMEDF-RXMQYKEDSA-N 0 0 197.156 0.796 10 0 ACAERN C/C=C\C(=O)N1CC[C@@H]1COC 817813818 582999300 /nfs/dbraw/zinc/99/93/00/582999300.db2.gz AHRUXCKBWQSAPI-TUUFMJSCSA-N 0 0 169.224 0.810 10 0 ACAERN CC[C@H]1C[C@H]1CNc1nnn[n-]1 693731544 1442365854 /nfs/dbraw/zinc/36/58/54/1442365854.db2.gz WMFNQCHEMRMVRV-WDSKDSINSA-N 0 0 167.216 0.658 10 0 ACAERN CO[C@@H](CONC(C)=O)C1CC1 818076289 583002953 /nfs/dbraw/zinc/00/29/53/583002953.db2.gz DQYWPAAPMJSAEJ-QMMMGPOBSA-N 0 0 173.212 0.479 10 0 ACAERN CO[C@H](CONC(C)=O)C1CC1 818076288 583003013 /nfs/dbraw/zinc/00/30/13/583003013.db2.gz DQYWPAAPMJSAEJ-MRVPVSSYSA-N 0 0 173.212 0.479 10 0 ACAERN CO[C@H](CONC(=O)C1CC1)C1CC1 818088188 583003849 /nfs/dbraw/zinc/00/38/49/583003849.db2.gz YISIKZWSKIRRIN-SECBINFHSA-N 0 0 199.250 0.869 10 0 ACAERN CN(C)C(=O)/C=C/[C@H]1CCCO1 819058113 583010008 /nfs/dbraw/zinc/01/00/08/583010008.db2.gz FRXAOVPHRGHTSY-HQZHTGGTSA-N 0 0 169.224 0.810 10 0 ACAERN CCOC(=O)NOCc1ccn(C)n1 818106558 583003891 /nfs/dbraw/zinc/00/38/91/583003891.db2.gz UDEIEHMLBAKFTJ-UHFFFAOYSA-N 0 0 199.210 0.598 10 0 ACAERN CCOC(=O)NOCc1ccno1 818106491 583003899 /nfs/dbraw/zinc/00/38/99/583003899.db2.gz VXESDMCOUREXCR-UHFFFAOYSA-N 0 0 186.167 0.852 10 0 ACAERN Cn1ccnc1C(=O)N[C@@H]1CC12CC2 818095016 583003948 /nfs/dbraw/zinc/00/39/48/583003948.db2.gz BLIRTERCTMTOSG-SSDOTTSWSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1ccnc1C(=O)N[C@H]1CC12CC2 818095018 583003954 /nfs/dbraw/zinc/00/39/54/583003954.db2.gz BLIRTERCTMTOSG-ZETCQYMHSA-N 0 0 191.234 0.702 10 0 ACAERN CCOC(=O)NOCc1ccnn1C 818106396 583004340 /nfs/dbraw/zinc/00/43/40/583004340.db2.gz CLNMBSDSFPHOAF-UHFFFAOYSA-N 0 0 199.210 0.598 10 0 ACAERN CO[C@@H](CONC(=O)C1CC1)C1CC1 818088189 583004347 /nfs/dbraw/zinc/00/43/47/583004347.db2.gz YISIKZWSKIRRIN-VIFPVBQESA-N 0 0 199.250 0.869 10 0 ACAERN O=c1scnn1C[C@H](O)C1CC1 818174843 583005139 /nfs/dbraw/zinc/00/51/39/583005139.db2.gz QUNLZFUTGKDERU-LURJTMIESA-N 0 0 186.236 0.076 10 0 ACAERN O=c1scnn1C[C@@H](O)C1CC1 818174844 583005288 /nfs/dbraw/zinc/00/52/88/583005288.db2.gz QUNLZFUTGKDERU-ZCFIWIBFSA-N 0 0 186.236 0.076 10 0 ACAERN C[C@H](F)CCNC(=O)c1ccnnc1 818298197 583005946 /nfs/dbraw/zinc/00/59/46/583005946.db2.gz OWFIZQUNWOMBHF-ZETCQYMHSA-N 0 0 197.213 0.955 10 0 ACAERN CC[C@@H](CO)C(=O)NCC[C@@H](C)F 818296155 583006120 /nfs/dbraw/zinc/00/61/20/583006120.db2.gz BGXKPIIQROQOFM-SFYZADRCSA-N 0 0 191.246 0.869 10 0 ACAERN C[C@@H](F)CCNC(=O)c1ccnnc1 818298196 583006245 /nfs/dbraw/zinc/00/62/45/583006245.db2.gz OWFIZQUNWOMBHF-SSDOTTSWSA-N 0 0 197.213 0.955 10 0 ACAERN CC[C@H](CO)C(=O)NCC[C@H](C)F 818296153 583006294 /nfs/dbraw/zinc/00/62/94/583006294.db2.gz BGXKPIIQROQOFM-JGVFFNPUSA-N 0 0 191.246 0.869 10 0 ACAERN CC[C@@H](CO)C(=O)NCC[C@H](C)F 818296156 583006413 /nfs/dbraw/zinc/00/64/13/583006413.db2.gz BGXKPIIQROQOFM-YUMQZZPRSA-N 0 0 191.246 0.869 10 0 ACAERN CC[C@H](CO)C(=O)NCC[C@@H](C)F 818296152 583006492 /nfs/dbraw/zinc/00/64/92/583006492.db2.gz BGXKPIIQROQOFM-HTQZYQBOSA-N 0 0 191.246 0.869 10 0 ACAERN CCn1ncc(CN[C@H]2CC23CC3)n1 818230203 583006517 /nfs/dbraw/zinc/00/65/17/583006517.db2.gz OFZRWGBLTGGYSE-VIFPVBQESA-N 0 0 192.266 0.940 10 0 ACAERN CCn1ncc(CN[C@@H]2CC23CC3)n1 818230196 583006555 /nfs/dbraw/zinc/00/65/55/583006555.db2.gz OFZRWGBLTGGYSE-SECBINFHSA-N 0 0 192.266 0.940 10 0 ACAERN Cc1n[nH]nc1C(=O)N1C[C@@H](C)[C@@H]1C 818468269 583006777 /nfs/dbraw/zinc/00/67/77/583006777.db2.gz ZQMBKPATPDHRQU-VDTYLAMSSA-N 0 0 194.238 0.594 10 0 ACAERN C[C@H]1CN(C(=O)CC2OCCO2)[C@@H]1C 818471801 583007469 /nfs/dbraw/zinc/00/74/69/583007469.db2.gz FLGVNDFPLGXNPC-JGVFFNPUSA-N 0 0 199.250 0.616 10 0 ACAERN Cc1nonc1C(=O)N1C[C@@H](C)[C@H]1C 818473288 583007618 /nfs/dbraw/zinc/00/76/18/583007618.db2.gz ZTBNFMPDWFMBBA-IYSWYEEDSA-N 0 0 195.222 0.858 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)c1cnn(C)n1 818467685 583007702 /nfs/dbraw/zinc/00/77/02/583007702.db2.gz VGCMUSOCAHXXTE-RQJHMYQMSA-N 0 0 194.238 0.296 10 0 ACAERN CC[C@H](CO)C(=O)N1C[C@@H](C)[C@@H]1C 818473153 583007736 /nfs/dbraw/zinc/00/77/36/583007736.db2.gz XDOHIMZKIWMLKT-HRDYMLBCSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)CC1OCCO1 818471802 583007770 /nfs/dbraw/zinc/00/77/70/583007770.db2.gz FLGVNDFPLGXNPC-SFYZADRCSA-N 0 0 199.250 0.616 10 0 ACAERN CC[C@H](CO)C(=O)N1C[C@H](C)[C@@H]1C 818473155 583007927 /nfs/dbraw/zinc/00/79/27/583007927.db2.gz XDOHIMZKIWMLKT-XHNCKOQMSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@H](CO)C(=O)N1C[C@H](C)[C@H]1C 818473152 583007929 /nfs/dbraw/zinc/00/79/29/583007929.db2.gz XDOHIMZKIWMLKT-DJLDLDEBSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)C1=COCCO1 818472717 583007933 /nfs/dbraw/zinc/00/79/33/583007933.db2.gz NJLLGNHITMSUTN-SFYZADRCSA-N 0 0 197.234 0.741 10 0 ACAERN C[C@H]1CN(C(=O)c2cnn(C)n2)[C@H]1C 818467682 583007951 /nfs/dbraw/zinc/00/79/51/583007951.db2.gz VGCMUSOCAHXXTE-BQBZGAKWSA-N 0 0 194.238 0.296 10 0 ACAERN C[C@@H]1CN(C(=O)CC2OCCO2)[C@@H]1C 818471800 583007997 /nfs/dbraw/zinc/00/79/97/583007997.db2.gz FLGVNDFPLGXNPC-HTQZYQBOSA-N 0 0 199.250 0.616 10 0 ACAERN C[C@H]1CN(C(=O)c2cnn(C)n2)[C@@H]1C 818467683 583008008 /nfs/dbraw/zinc/00/80/08/583008008.db2.gz VGCMUSOCAHXXTE-NKWVEPMBSA-N 0 0 194.238 0.296 10 0 ACAERN Cc1nonc1C(=O)N1C[C@@H](C)[C@@H]1C 818473289 583008061 /nfs/dbraw/zinc/00/80/61/583008061.db2.gz ZTBNFMPDWFMBBA-VDTYLAMSSA-N 0 0 195.222 0.858 10 0 ACAERN C[C@@H]1CN(C(=O)c2cnn(C)n2)[C@@H]1C 818467684 583008107 /nfs/dbraw/zinc/00/81/07/583008107.db2.gz VGCMUSOCAHXXTE-RNFRBKRXSA-N 0 0 194.238 0.296 10 0 ACAERN Cc1n[nH]nc1C(=O)N1C[C@@H](C)[C@H]1C 818468268 583008109 /nfs/dbraw/zinc/00/81/09/583008109.db2.gz ZQMBKPATPDHRQU-IYSWYEEDSA-N 0 0 194.238 0.594 10 0 ACAERN Cc1n[nH]nc1C(=O)N1C[C@H](C)[C@H]1C 818468253 583008118 /nfs/dbraw/zinc/00/81/18/583008118.db2.gz ZQMBKPATPDHRQU-CAHLUQPWSA-N 0 0 194.238 0.594 10 0 ACAERN Cc1n[nH]nc1C(=O)N1C[C@H](C)[C@@H]1C 818468267 583008133 /nfs/dbraw/zinc/00/81/33/583008133.db2.gz ZQMBKPATPDHRQU-FSPLSTOPSA-N 0 0 194.238 0.594 10 0 ACAERN C[C@H]1CN(C(=O)C2=COCCO2)[C@@H]1C 818472716 583008157 /nfs/dbraw/zinc/00/81/57/583008157.db2.gz NJLLGNHITMSUTN-JGVFFNPUSA-N 0 0 197.234 0.741 10 0 ACAERN CC[C@H](CO)C(=O)N1C[C@@H](C)[C@H]1C 818473154 583008209 /nfs/dbraw/zinc/00/82/09/583008209.db2.gz XDOHIMZKIWMLKT-IWSPIJDZSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@H]1CN(C(=O)C2=COCCO2)[C@H]1C 818472718 583008252 /nfs/dbraw/zinc/00/82/52/583008252.db2.gz NJLLGNHITMSUTN-YUMQZZPRSA-N 0 0 197.234 0.741 10 0 ACAERN Cc1nonc1C(=O)N1C[C@H](C)[C@@H]1C 818473287 583008256 /nfs/dbraw/zinc/00/82/56/583008256.db2.gz ZTBNFMPDWFMBBA-FSPLSTOPSA-N 0 0 195.222 0.858 10 0 ACAERN Cc1nonc1C(=O)N1C[C@H](C)[C@H]1C 818473286 583008264 /nfs/dbraw/zinc/00/82/64/583008264.db2.gz ZTBNFMPDWFMBBA-CAHLUQPWSA-N 0 0 195.222 0.858 10 0 ACAERN C[C@H]1CN(C(=O)CC2OCCO2)[C@H]1C 818471803 583008266 /nfs/dbraw/zinc/00/82/66/583008266.db2.gz FLGVNDFPLGXNPC-YUMQZZPRSA-N 0 0 199.250 0.616 10 0 ACAERN C[C@@H]1CN(C(=O)C2=COCCO2)[C@@H]1C 818472715 583008269 /nfs/dbraw/zinc/00/82/69/583008269.db2.gz NJLLGNHITMSUTN-HTQZYQBOSA-N 0 0 197.234 0.741 10 0 ACAERN CCNC(=O)/C=C\[C@H]1CCCO1 818998796 583008487 /nfs/dbraw/zinc/00/84/87/583008487.db2.gz VJKAWERZZXFIJN-RPSMYOMKSA-N 0 0 169.224 0.858 10 0 ACAERN Cn1cc(NC[C@@H](O)C2CC2)cn1 818955474 583008498 /nfs/dbraw/zinc/00/84/98/583008498.db2.gz WZPGRPWODCLYAV-SECBINFHSA-N 0 0 181.239 0.603 10 0 ACAERN COCCNC(=O)/C=C\[C@H]1CCCO1 818994648 583008529 /nfs/dbraw/zinc/00/85/29/583008529.db2.gz ICZUPSLEQNWSBN-XRVBUDJMSA-N 0 0 199.250 0.484 10 0 ACAERN O=C(/C=C\[C@@H]1CCCO1)N1CCC1 819032172 583010149 /nfs/dbraw/zinc/01/01/49/583010149.db2.gz CPPUCXDLJCNBPM-WBSSQXGSSA-N 0 0 181.235 0.954 10 0 ACAERN COCCNC(=O)/C=C/[C@@H]1CCCO1 818994644 583008673 /nfs/dbraw/zinc/00/86/73/583008673.db2.gz ICZUPSLEQNWSBN-MOVJSRMASA-N 0 0 199.250 0.484 10 0 ACAERN C[C@H]1NC(=S)N([C@@H]2CC23CC3)C1=O 818995961 583008689 /nfs/dbraw/zinc/00/86/89/583008689.db2.gz ZWPXBGKBHBGNNM-PHDIDXHHSA-N 0 0 196.275 0.644 10 0 ACAERN CNC(=O)/C=C\[C@@H]1CCCO1 818997531 583008699 /nfs/dbraw/zinc/00/86/99/583008699.db2.gz DCVKRDYJTVMJEU-MJSGSUOKSA-N 0 0 155.197 0.468 10 0 ACAERN CCONC[C@@H](O)C1CC1 818946011 583008825 /nfs/dbraw/zinc/00/88/25/583008825.db2.gz BJSRDPBLKFDUDX-SSDOTTSWSA-N 0 0 145.202 0.298 10 0 ACAERN CNC(=O)/C=C/[C@@H]1CCCO1 818997530 583008849 /nfs/dbraw/zinc/00/88/49/583008849.db2.gz DCVKRDYJTVMJEU-KPJROHGDSA-N 0 0 155.197 0.468 10 0 ACAERN C[C@@H]1NC(=S)N([C@@H]2CC23CC3)C1=O 818995944 583008856 /nfs/dbraw/zinc/00/88/56/583008856.db2.gz ZWPXBGKBHBGNNM-NTSWFWBYSA-N 0 0 196.275 0.644 10 0 ACAERN O=C(NCCO)C(F)=C1CCC1 818996699 583008933 /nfs/dbraw/zinc/00/89/33/583008933.db2.gz WEDAYDGRBQPRBE-UHFFFAOYSA-N 0 0 173.187 0.502 10 0 ACAERN CNC(=O)/C=C/[C@H]1CCCO1 818997532 583008946 /nfs/dbraw/zinc/00/89/46/583008946.db2.gz DCVKRDYJTVMJEU-SMMXGFFBSA-N 0 0 155.197 0.468 10 0 ACAERN CCNC(=O)/C=C/[C@H]1CCCO1 818998794 583008958 /nfs/dbraw/zinc/00/89/58/583008958.db2.gz VJKAWERZZXFIJN-HQZHTGGTSA-N 0 0 169.224 0.858 10 0 ACAERN CCNC(=O)/C=C/[C@@H]1CCCO1 818998792 583009053 /nfs/dbraw/zinc/00/90/53/583009053.db2.gz VJKAWERZZXFIJN-GJIOHYHPSA-N 0 0 169.224 0.858 10 0 ACAERN C[C@@H]1NC(=S)N([C@H]2CC23CC3)C1=O 818995967 583009065 /nfs/dbraw/zinc/00/90/65/583009065.db2.gz ZWPXBGKBHBGNNM-WDSKDSINSA-N 0 0 196.275 0.644 10 0 ACAERN CCNC(=O)/C=C\[C@@H]1CCCO1 818998797 583009068 /nfs/dbraw/zinc/00/90/68/583009068.db2.gz VJKAWERZZXFIJN-SLGIHZDVSA-N 0 0 169.224 0.858 10 0 ACAERN Cn1cc(NC[C@H](O)C2CC2)cn1 818955475 583009135 /nfs/dbraw/zinc/00/91/35/583009135.db2.gz WZPGRPWODCLYAV-VIFPVBQESA-N 0 0 181.239 0.603 10 0 ACAERN C[C@H]1NC(=S)N([C@H]2CC23CC3)C1=O 818995964 583009138 /nfs/dbraw/zinc/00/91/38/583009138.db2.gz ZWPXBGKBHBGNNM-RITPCOANSA-N 0 0 196.275 0.644 10 0 ACAERN COCCNC(=O)/C=C/[C@H]1CCCO1 818994646 583009151 /nfs/dbraw/zinc/00/91/51/583009151.db2.gz ICZUPSLEQNWSBN-XNPJLODASA-N 0 0 199.250 0.484 10 0 ACAERN CCONC[C@H](O)C1CC1 818946012 583009164 /nfs/dbraw/zinc/00/91/64/583009164.db2.gz BJSRDPBLKFDUDX-ZETCQYMHSA-N 0 0 145.202 0.298 10 0 ACAERN CNC(=O)/C=C\[C@H]1CCCO1 818997529 583009208 /nfs/dbraw/zinc/00/92/08/583009208.db2.gz DCVKRDYJTVMJEU-IQXGSHKSSA-N 0 0 155.197 0.468 10 0 ACAERN COCCNC(=O)/C=C\[C@@H]1CCCO1 818994645 583009249 /nfs/dbraw/zinc/00/92/49/583009249.db2.gz ICZUPSLEQNWSBN-WBSSQXGSSA-N 0 0 199.250 0.484 10 0 ACAERN NC(=O)/C=C/[C@H]1CCCO1 819007088 583009541 /nfs/dbraw/zinc/00/95/41/583009541.db2.gz DMBFYJWMHMQTCS-FCJGRKLLSA-N 0 0 141.170 0.207 10 0 ACAERN O=C(/C=C/[C@@H]1CCCO1)N1CCC1 819032171 583009551 /nfs/dbraw/zinc/00/95/51/583009551.db2.gz CPPUCXDLJCNBPM-MOVJSRMASA-N 0 0 181.235 0.954 10 0 ACAERN C[C@H](O)CNC(=O)/C=C\[C@@H]1CCCO1 819087506 583009579 /nfs/dbraw/zinc/00/95/79/583009579.db2.gz JZEZAPPWJXIEJP-NSVKDGAOSA-N 0 0 199.250 0.219 10 0 ACAERN C[C@H](O)CNC(=O)/C=C/[C@H]1CCCO1 819087505 583009614 /nfs/dbraw/zinc/00/96/14/583009614.db2.gz JZEZAPPWJXIEJP-HYNBTVFTSA-N 0 0 199.250 0.219 10 0 ACAERN C[C@H](CO)NC(=O)/C=C\[C@@H]1CCCO1 819086103 583009633 /nfs/dbraw/zinc/00/96/33/583009633.db2.gz KRQJGXSUYIOXJR-KHTCFXRASA-N 0 0 199.250 0.219 10 0 ACAERN C[C@H](CO)NC(=O)/C=C\[C@H]1CCCO1 819086104 583009636 /nfs/dbraw/zinc/00/96/36/583009636.db2.gz KRQJGXSUYIOXJR-UVSMVFJQSA-N 0 0 199.250 0.219 10 0 ACAERN CN(CCO)C(=O)C(F)=C1CCC1 819087228 583009661 /nfs/dbraw/zinc/00/96/61/583009661.db2.gz DVVCBZHGUCEIBQ-UHFFFAOYSA-N 0 0 187.214 0.845 10 0 ACAERN CN(C)C(=O)/C=C\[C@@H]1CCCO1 819058115 583009683 /nfs/dbraw/zinc/00/96/83/583009683.db2.gz FRXAOVPHRGHTSY-SLGIHZDVSA-N 0 0 169.224 0.810 10 0 ACAERN CN(CCO)C(=O)/C=C\[C@H]1CCCO1 819087792 583009726 /nfs/dbraw/zinc/00/97/26/583009726.db2.gz NCKCBLWFBAKYST-XRVBUDJMSA-N 0 0 199.250 0.172 10 0 ACAERN CCONC(=O)/C=C/[C@H]1CCCO1 819054843 583009730 /nfs/dbraw/zinc/00/97/30/583009730.db2.gz NFQXDEPIRVSEEU-HQZHTGGTSA-N 0 0 185.223 0.789 10 0 ACAERN CONC(=O)/C=C/[C@H]1CCCO1 819069957 583009749 /nfs/dbraw/zinc/00/97/49/583009749.db2.gz RKSDNSPXCWPFQO-SMMXGFFBSA-N 0 0 171.196 0.399 10 0 ACAERN CON(C)C(=O)/C=C\[C@@H]1CCCO1 819052978 583009806 /nfs/dbraw/zinc/00/98/06/583009806.db2.gz LSMVBCYJRXJUJS-SLGIHZDVSA-N 0 0 185.223 0.741 10 0 ACAERN C[C@H](O)CNC(=O)C(F)=C1CCC1 819088851 583009818 /nfs/dbraw/zinc/00/98/18/583009818.db2.gz WFAMEIIWNGAMHW-LURJTMIESA-N 0 0 187.214 0.891 10 0 ACAERN CN(C)C(=O)/C=C\[C@H]1CCCO1 819058114 583009828 /nfs/dbraw/zinc/00/98/28/583009828.db2.gz FRXAOVPHRGHTSY-RPSMYOMKSA-N 0 0 169.224 0.810 10 0 ACAERN O=C(NCCCO)C(F)=C1CCC1 819087501 583009838 /nfs/dbraw/zinc/00/98/38/583009838.db2.gz JYVKTCDXTFYWJC-UHFFFAOYSA-N 0 0 187.214 0.893 10 0 ACAERN CON(C)C(=O)/C=C/[C@@H]1CCCO1 819052974 583009847 /nfs/dbraw/zinc/00/98/47/583009847.db2.gz LSMVBCYJRXJUJS-GJIOHYHPSA-N 0 0 185.223 0.741 10 0 ACAERN CN(CCO)C(=O)/C=C\[C@@H]1CCCO1 819087790 583009873 /nfs/dbraw/zinc/00/98/73/583009873.db2.gz NCKCBLWFBAKYST-WBSSQXGSSA-N 0 0 199.250 0.172 10 0 ACAERN CCONC(=O)/C=C/[C@@H]1CCCO1 819054842 583009888 /nfs/dbraw/zinc/00/98/88/583009888.db2.gz NFQXDEPIRVSEEU-GJIOHYHPSA-N 0 0 185.223 0.789 10 0 ACAERN O=C(/C=C/[C@H]1CCCO1)N1CCC1 819032173 583009906 /nfs/dbraw/zinc/00/99/06/583009906.db2.gz CPPUCXDLJCNBPM-XNPJLODASA-N 0 0 181.235 0.954 10 0 ACAERN O=C(/C=C\[C@@H]1CCCO1)NCCCO 819087471 583009909 /nfs/dbraw/zinc/00/99/09/583009909.db2.gz JEWSUTJDNPDMGT-WBSSQXGSSA-N 0 0 199.250 0.220 10 0 ACAERN O=C(/C=C/[C@H]1CCCO1)NCCCO 819087472 583009911 /nfs/dbraw/zinc/00/99/11/583009911.db2.gz JEWSUTJDNPDMGT-XNPJLODASA-N 0 0 199.250 0.220 10 0 ACAERN CON(C)C(=O)/C=C/[C@H]1CCCO1 819052976 583009926 /nfs/dbraw/zinc/00/99/26/583009926.db2.gz LSMVBCYJRXJUJS-HQZHTGGTSA-N 0 0 185.223 0.741 10 0 ACAERN CN(C)C(=O)/C=C/[C@@H]1CCCO1 819058112 583009932 /nfs/dbraw/zinc/00/99/32/583009932.db2.gz FRXAOVPHRGHTSY-GJIOHYHPSA-N 0 0 169.224 0.810 10 0 ACAERN C[C@@H](O)CNC(=O)C(F)=C1CCC1 819088852 583009933 /nfs/dbraw/zinc/00/99/33/583009933.db2.gz WFAMEIIWNGAMHW-ZCFIWIBFSA-N 0 0 187.214 0.891 10 0 ACAERN O=C(/C=C\[C@H]1CCCO1)NCCCO 819087473 583009945 /nfs/dbraw/zinc/00/99/45/583009945.db2.gz JEWSUTJDNPDMGT-XRVBUDJMSA-N 0 0 199.250 0.220 10 0 ACAERN CCONC(=O)/C=C\[C@H]1CCCO1 819054844 583009951 /nfs/dbraw/zinc/00/99/51/583009951.db2.gz NFQXDEPIRVSEEU-RPSMYOMKSA-N 0 0 185.223 0.789 10 0 ACAERN NC(=O)/C=C\[C@@H]1CCCO1 819007095 583009965 /nfs/dbraw/zinc/00/99/65/583009965.db2.gz DMBFYJWMHMQTCS-SYDCGGLASA-N 0 0 141.170 0.207 10 0 ACAERN C[C@H](O)CNC(=O)/C=C\[C@H]1CCCO1 819087503 583009967 /nfs/dbraw/zinc/00/99/67/583009967.db2.gz JZEZAPPWJXIEJP-CGECUYNFSA-N 0 0 199.250 0.219 10 0 ACAERN O=C(/C=C\[C@H]1CCCO1)N1CCC1 819032174 583009990 /nfs/dbraw/zinc/00/99/90/583009990.db2.gz CPPUCXDLJCNBPM-XRVBUDJMSA-N 0 0 181.235 0.954 10 0 ACAERN CCONC(=O)/C=C\[C@@H]1CCCO1 819054845 583009992 /nfs/dbraw/zinc/00/99/92/583009992.db2.gz NFQXDEPIRVSEEU-SLGIHZDVSA-N 0 0 185.223 0.789 10 0 ACAERN CON(C)C(=O)/C=C\[C@H]1CCCO1 819052977 583010102 /nfs/dbraw/zinc/01/01/02/583010102.db2.gz LSMVBCYJRXJUJS-RPSMYOMKSA-N 0 0 185.223 0.741 10 0 ACAERN CONC(=O)/C=C\[C@@H]1CCCO1 819069956 583010107 /nfs/dbraw/zinc/01/01/07/583010107.db2.gz RKSDNSPXCWPFQO-MJSGSUOKSA-N 0 0 171.196 0.399 10 0 ACAERN C[C@H](CO)NC(=O)/C=C/[C@H]1CCCO1 819086102 583010346 /nfs/dbraw/zinc/01/03/46/583010346.db2.gz KRQJGXSUYIOXJR-HOMPQPGZSA-N 0 0 199.250 0.219 10 0 ACAERN CONC(=O)/C=C\[C@H]1CCCO1 819069953 583010162 /nfs/dbraw/zinc/01/01/62/583010162.db2.gz RKSDNSPXCWPFQO-IQXGSHKSSA-N 0 0 171.196 0.399 10 0 ACAERN NC(=O)/C=C\[C@H]1CCCO1 819007094 583010168 /nfs/dbraw/zinc/01/01/68/583010168.db2.gz DMBFYJWMHMQTCS-KGJQDRRLSA-N 0 0 141.170 0.207 10 0 ACAERN C[C@H](O)CNC(=O)/C=C/[C@@H]1CCCO1 819087504 583010180 /nfs/dbraw/zinc/01/01/80/583010180.db2.gz JZEZAPPWJXIEJP-HXQNXIEXSA-N 0 0 199.250 0.219 10 0 ACAERN CN(CCO)C(=O)/C=C/[C@H]1CCCO1 819087791 583010213 /nfs/dbraw/zinc/01/02/13/583010213.db2.gz NCKCBLWFBAKYST-XNPJLODASA-N 0 0 199.250 0.172 10 0 ACAERN CONC(=O)/C=C/[C@@H]1CCCO1 819069954 583010222 /nfs/dbraw/zinc/01/02/22/583010222.db2.gz RKSDNSPXCWPFQO-KPJROHGDSA-N 0 0 171.196 0.399 10 0 ACAERN C[C@H](CO)NC(=O)C(F)=C1CCC1 819086391 583010226 /nfs/dbraw/zinc/01/02/26/583010226.db2.gz PTANKAXETAAUOA-ZCFIWIBFSA-N 0 0 187.214 0.891 10 0 ACAERN C[C@H](CO)NC(=O)/C=C/[C@@H]1CCCO1 819086105 583010342 /nfs/dbraw/zinc/01/03/42/583010342.db2.gz KRQJGXSUYIOXJR-VJIGKBMESA-N 0 0 199.250 0.219 10 0 ACAERN C[C@@H](CO)NC(=O)C(F)=C1CCC1 819086390 583010269 /nfs/dbraw/zinc/01/02/69/583010269.db2.gz PTANKAXETAAUOA-LURJTMIESA-N 0 0 187.214 0.891 10 0 ACAERN CN(CCO)C(=O)/C=C/[C@@H]1CCCO1 819087789 583010311 /nfs/dbraw/zinc/01/03/11/583010311.db2.gz NCKCBLWFBAKYST-MOVJSRMASA-N 0 0 199.250 0.172 10 0 ACAERN NC(=O)/C=C/[C@@H]1CCCO1 819007096 583010332 /nfs/dbraw/zinc/01/03/32/583010332.db2.gz DMBFYJWMHMQTCS-YUDCMIJISA-N 0 0 141.170 0.207 10 0 ACAERN O=C(/C=C/[C@@H]1CCCO1)NCCCO 819087470 583010388 /nfs/dbraw/zinc/01/03/88/583010388.db2.gz JEWSUTJDNPDMGT-MOVJSRMASA-N 0 0 199.250 0.220 10 0 ACAERN O=C(NN1CCCC1)c1cncnc1 819651641 583013589 /nfs/dbraw/zinc/01/35/89/583013589.db2.gz RATHUWVPSQTFKN-UHFFFAOYSA-N 0 0 192.222 0.217 10 0 ACAERN CCCON1C(=O)N[C@@H](CF)C1=O 819179691 583010652 /nfs/dbraw/zinc/01/06/52/583010652.db2.gz GVXPDCQFDKKUDL-YFKPBYRVSA-N 0 0 190.174 0.218 10 0 ACAERN CCCON1C(=O)N[C@H](CC)C1=O 819180943 583010857 /nfs/dbraw/zinc/01/08/57/583010857.db2.gz ZKPOBOLNUZIYQO-ZCFIWIBFSA-N 0 0 186.211 0.658 10 0 ACAERN CCCON1C(=O)N[C@@H](C)C1=O 819179613 583010876 /nfs/dbraw/zinc/01/08/76/583010876.db2.gz FHSGKDIAJRLFGY-YFKPBYRVSA-N 0 0 172.184 0.268 10 0 ACAERN CCCON1C(=O)CN(C2CC2)C1=O 819179659 583010882 /nfs/dbraw/zinc/01/08/82/583010882.db2.gz GIMAVUMCJDCBBU-UHFFFAOYSA-N 0 0 198.222 0.755 10 0 ACAERN CCCON1C(=O)N[C@H](C)C1=O 819179607 583011184 /nfs/dbraw/zinc/01/11/84/583011184.db2.gz FHSGKDIAJRLFGY-RXMQYKEDSA-N 0 0 172.184 0.268 10 0 ACAERN CCCON1C(=O)N[C@H](CF)C1=O 819179690 583011186 /nfs/dbraw/zinc/01/11/86/583011186.db2.gz GVXPDCQFDKKUDL-RXMQYKEDSA-N 0 0 190.174 0.218 10 0 ACAERN CCOCCONC[C@H](O)C1CC1 819239558 583011596 /nfs/dbraw/zinc/01/15/96/583011596.db2.gz MLYZMMSRAMIDHK-VIFPVBQESA-N 0 0 189.255 0.315 10 0 ACAERN CCOCCONC[C@@H](O)C1CC1 819239557 583011633 /nfs/dbraw/zinc/01/16/33/583011633.db2.gz MLYZMMSRAMIDHK-SECBINFHSA-N 0 0 189.255 0.315 10 0 ACAERN CC(C)(O)CNOC1CCOCC1 819238955 583011637 /nfs/dbraw/zinc/01/16/37/583011637.db2.gz HYHBHDHWBSSLFQ-UHFFFAOYSA-N 0 0 189.255 0.458 10 0 ACAERN COCCCONC[C@H](O)C1CC1 819312532 583011832 /nfs/dbraw/zinc/01/18/32/583011832.db2.gz UMNLASBXWXSALS-VIFPVBQESA-N 0 0 189.255 0.315 10 0 ACAERN COCCCONC[C@@H](O)C1CC1 819312531 583012065 /nfs/dbraw/zinc/01/20/65/583012065.db2.gz UMNLASBXWXSALS-SECBINFHSA-N 0 0 189.255 0.315 10 0 ACAERN O=C(C(F)=C1CCC1)N1CC[C@H](O)C1 819350171 583012285 /nfs/dbraw/zinc/01/22/85/583012285.db2.gz ZHUBNRHBLPCHQT-QMMMGPOBSA-N 0 0 199.225 0.987 10 0 ACAERN O=C(/C=C\[C@@H]1CCCO1)NCCF 819523385 583012462 /nfs/dbraw/zinc/01/24/62/583012462.db2.gz WQTUQLPFSXWEIP-VEMNSZJBSA-N 0 0 187.214 0.807 10 0 ACAERN O=C(/C=C/[C@@H]1CCCO1)NCCF 819523383 583012479 /nfs/dbraw/zinc/01/24/79/583012479.db2.gz WQTUQLPFSXWEIP-RTMURIBGSA-N 0 0 187.214 0.807 10 0 ACAERN CC(C)(O)CONC(=O)/C=C\C1CC1 819541789 583012565 /nfs/dbraw/zinc/01/25/65/583012565.db2.gz HQKIDWGXGGISNP-WAYWQWQTSA-N 0 0 199.250 0.771 10 0 ACAERN O=C(N[C@@H]1CC12CC2)C1=COCC1 819625045 583012576 /nfs/dbraw/zinc/01/25/76/583012576.db2.gz DAEYLVYKYAIBFF-MRVPVSSYSA-N 0 0 179.219 0.959 10 0 ACAERN COCCC1CN(C(=O)C(F)F)C1 819568372 583012636 /nfs/dbraw/zinc/01/26/36/583012636.db2.gz RKVXIODDJKLHIR-UHFFFAOYSA-N 0 0 193.193 0.746 10 0 ACAERN CC(C)(O)CONC(=O)/C=C/C1CC1 819541786 583012873 /nfs/dbraw/zinc/01/28/73/583012873.db2.gz HQKIDWGXGGISNP-AATRIKPKSA-N 0 0 199.250 0.771 10 0 ACAERN O=C(N[C@@H]1CC12CC2)C1=COCCO1 819624875 583012946 /nfs/dbraw/zinc/01/29/46/583012946.db2.gz IRARYOSOFHJESO-MRVPVSSYSA-N 0 0 195.218 0.543 10 0 ACAERN O=C(N[C@H]1CC12CC2)C1=COCCO1 819624876 583013068 /nfs/dbraw/zinc/01/30/68/583013068.db2.gz IRARYOSOFHJESO-QMMMGPOBSA-N 0 0 195.218 0.543 10 0 ACAERN O=C(N[C@H]1CC12CC2)C1=COCC1 819625046 583013168 /nfs/dbraw/zinc/01/31/68/583013168.db2.gz DAEYLVYKYAIBFF-QMMMGPOBSA-N 0 0 179.219 0.959 10 0 ACAERN O=C(/C=C/[C@H]1CCCO1)NCCF 819523382 583013179 /nfs/dbraw/zinc/01/31/79/583013179.db2.gz WQTUQLPFSXWEIP-MPJRPATESA-N 0 0 187.214 0.807 10 0 ACAERN O=C(/C=C\[C@H]1CCCO1)NCCF 819523384 583013205 /nfs/dbraw/zinc/01/32/05/583013205.db2.gz WQTUQLPFSXWEIP-TUUFMJSCSA-N 0 0 187.214 0.807 10 0 ACAERN O=C(NN1CCCC1)C1=CCOCC1 819651912 583013435 /nfs/dbraw/zinc/01/34/35/583013435.db2.gz VNPAGXHTRZGVKW-UHFFFAOYSA-N 0 0 196.250 0.460 10 0 ACAERN CC[C@@H](CO)C(=O)N[C@@H]1CC12CC2 819627332 583013459 /nfs/dbraw/zinc/01/34/59/583013459.db2.gz USGUGMMZHIWBEU-JGVFFNPUSA-N 0 0 183.251 0.674 10 0 ACAERN CC[C@H](CO)C(=O)N[C@H]1CC12CC2 819627333 583013514 /nfs/dbraw/zinc/01/35/14/583013514.db2.gz USGUGMMZHIWBEU-SFYZADRCSA-N 0 0 183.251 0.674 10 0 ACAERN Cc1nn[nH]c1C(=O)N[C@H]1CC12CC2 819626743 583013520 /nfs/dbraw/zinc/01/35/20/583013520.db2.gz FJYLHDXDXNWZIN-LURJTMIESA-N 0 0 192.222 0.395 10 0 ACAERN O=C(N[C@@H]1CC12CC2)c1cnsn1 819626149 583013533 /nfs/dbraw/zinc/01/35/33/583013533.db2.gz RYAXJMDMAAXYOQ-ZCFIWIBFSA-N 0 0 195.247 0.820 10 0 ACAERN O=C(N[C@H]1CC12CC2)c1ncccn1 819625588 583013541 /nfs/dbraw/zinc/01/35/41/583013541.db2.gz KXPAOLDTANOJRE-ZETCQYMHSA-N 0 0 189.218 0.759 10 0 ACAERN COC(=O)NCC(=O)N[C@H]1CC12CC2 819625599 583013554 /nfs/dbraw/zinc/01/35/54/583013554.db2.gz LIGNKZWXAMWACQ-LURJTMIESA-N 0 0 198.222 0.011 10 0 ACAERN COC/C=C/C(=O)N[C@@H]1CC12CC2 819627031 583013559 /nfs/dbraw/zinc/01/35/59/583013559.db2.gz MVJVFXYRTBCIQS-UFUPEUMYSA-N 0 0 181.235 0.858 10 0 ACAERN O=C(Cn1cccn1)NN1CCCC1 819657372 583013646 /nfs/dbraw/zinc/01/36/46/583013646.db2.gz CMQUMFRIGRAYHB-UHFFFAOYSA-N 0 0 194.238 0.010 10 0 ACAERN O=C(C[C@@H]1CCOC1)NN1CCCC1 819651654 583013671 /nfs/dbraw/zinc/01/36/71/583013671.db2.gz RCLAPODUYVHJDB-VIFPVBQESA-N 0 0 198.266 0.540 10 0 ACAERN Cc1nonc1C(=O)N[C@H]1CC12CC2 819625942 583013687 /nfs/dbraw/zinc/01/36/87/583013687.db2.gz OYVLDKBWTPGEEB-LURJTMIESA-N 0 0 193.206 0.660 10 0 ACAERN O=C(C[C@H]1CCOC1)NN1CCCC1 819651644 583013691 /nfs/dbraw/zinc/01/36/91/583013691.db2.gz RCLAPODUYVHJDB-SECBINFHSA-N 0 0 198.266 0.540 10 0 ACAERN C[C@H]1CCC[C@]([NH3+])(c2nnn[n-]2)[C@@H]1C 82861857 1442377027 /nfs/dbraw/zinc/37/70/27/1442377027.db2.gz 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CC[C@H](OC(=O)C1(F)CC1)C(N)=O 830760796 583070298 /nfs/dbraw/zinc/07/02/98/583070298.db2.gz CHEAKLIJVXJALP-YFKPBYRVSA-N 0 0 189.186 0.296 10 0 ACAERN COC1(C(=O)OC[C@@H](C)O)CC1 830832731 583070309 /nfs/dbraw/zinc/07/03/09/583070309.db2.gz PAGGPLRHAWAXRM-ZCFIWIBFSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@H]1C(=O)N(C)CN1C/C=C\Cl 830769456 583070312 /nfs/dbraw/zinc/07/03/12/583070312.db2.gz VSXRWJRCXWCOAD-AVALRIAPSA-N 0 0 188.658 0.859 10 0 ACAERN COC1(C(=O)OCC(C)=O)CC1 830866240 583070520 /nfs/dbraw/zinc/07/05/20/583070520.db2.gz VJNPSAXLGRVGPR-UHFFFAOYSA-N 0 0 172.180 0.298 10 0 ACAERN CC(=O)COC(=O)[C@@H]1CCC(=O)C1 830933535 583070537 /nfs/dbraw/zinc/07/05/37/583070537.db2.gz DYAOGDIEPBCUPN-SSDOTTSWSA-N 0 0 184.191 0.488 10 0 ACAERN CCC(=O)COC(=O)[C@@H]1CCC(=O)C1 830900436 583070559 /nfs/dbraw/zinc/07/05/59/583070559.db2.gz HQQFFKJURAAZMS-SSDOTTSWSA-N 0 0 198.218 0.878 10 0 ACAERN COC1(C(=O)OCCCCO)CC1 830843596 583070589 /nfs/dbraw/zinc/07/05/89/583070589.db2.gz KHUMSZNVUKCEGH-UHFFFAOYSA-N 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/nfs/dbraw/zinc/07/15/00/583071500.db2.gz UQVLCCNFRVGYCR-UHFFFAOYSA-N 0 0 198.222 0.407 10 0 ACAERN CC(=O)COC(=O)[C@H]1CCC(=O)C1 830933536 583071786 /nfs/dbraw/zinc/07/17/86/583071786.db2.gz DYAOGDIEPBCUPN-ZETCQYMHSA-N 0 0 184.191 0.488 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)OC1CCC1 831342904 583072179 /nfs/dbraw/zinc/07/21/79/583072179.db2.gz DKWHCTOCRJVJET-BRPSZJMVSA-N 0 0 197.234 0.910 10 0 ACAERN CC[C@H](C[C@H](C)O)NC(=O)[C@H](C)O 831297804 583072187 /nfs/dbraw/zinc/07/21/87/583072187.db2.gz ZODRIRHHYAHBBY-BIIVOSGPSA-N 0 0 189.255 0.033 10 0 ACAERN CC[C@H](C[C@@H](C)O)NC(=O)[C@@H](C)O 831297806 583072317 /nfs/dbraw/zinc/07/23/17/583072317.db2.gz ZODRIRHHYAHBBY-BWZBUEFSSA-N 0 0 189.255 0.033 10 0 ACAERN CC[C@@H](C[C@@H](C)O)NC(=O)[C@@H](C)O 831305790 583072360 /nfs/dbraw/zinc/07/23/60/583072360.db2.gz ZODRIRHHYAHBBY-PRJMDXOYSA-N 0 0 189.255 0.033 10 0 ACAERN CC[C@@H](C[C@@H](C)O)NC(=O)[C@H](C)O 831305788 583072370 /nfs/dbraw/zinc/07/23/70/583072370.db2.gz 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O=C(CO)NC[C@@H]1C[C@H]1C(F)(F)F 831371720 583073164 /nfs/dbraw/zinc/07/31/64/583073164.db2.gz ARSWTRTWXLSCBV-CRCLSJGQSA-N 0 0 197.156 0.293 10 0 ACAERN C[C@@H](O)C(=O)NCCC1CC=CC1 831433951 583073265 /nfs/dbraw/zinc/07/32/65/583073265.db2.gz RQDOYUBFGNASGR-MRVPVSSYSA-N 0 0 183.251 0.840 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)[C@H]1COC(=O)N1 831458959 583073623 /nfs/dbraw/zinc/07/36/23/583073623.db2.gz XGFDORUMXSKSRH-FSDSQADBSA-N 0 0 198.222 0.104 10 0 ACAERN CCON(CC)C(=O)CN(C)C 831480056 583073691 /nfs/dbraw/zinc/07/36/91/583073691.db2.gz CHZVVKPVSIYPLL-UHFFFAOYSA-N 0 0 174.244 0.348 10 0 ACAERN CCON(CC)C(=O)c1cnnn1C 831462366 583073851 /nfs/dbraw/zinc/07/38/51/583073851.db2.gz AOSWZNBBZQVMGI-UHFFFAOYSA-N 0 0 198.226 0.229 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1COC(=O)N1 831458960 583073873 /nfs/dbraw/zinc/07/38/73/583073873.db2.gz XGFDORUMXSKSRH-QYNIQEEDSA-N 0 0 198.222 0.104 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)[C@H]1COC(=O)N1 831458957 583073917 /nfs/dbraw/zinc/07/39/17/583073917.db2.gz XGFDORUMXSKSRH-DSYKOEDSSA-N 0 0 198.222 0.104 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)[C@@H]1COC(=O)N1 831458962 583073921 /nfs/dbraw/zinc/07/39/21/583073921.db2.gz XGFDORUMXSKSRH-XVMARJQXSA-N 0 0 198.222 0.104 10 0 ACAERN O=C(Nn1cnnc1)[C@@H]1C[C@@H]2C[C@@H]2C1 831617153 583074334 /nfs/dbraw/zinc/07/43/34/583074334.db2.gz DXOHATLTGWAYKM-JIGDXULJSA-N 0 0 192.222 0.394 10 0 ACAERN CC1(C)CC[C@H]1C(=O)Nn1cnnc1 831617040 583074414 /nfs/dbraw/zinc/07/44/14/583074414.db2.gz BPYXCMROUDKZFA-ZETCQYMHSA-N 0 0 194.238 0.784 10 0 ACAERN CC1(C)CC[C@@H]1C(=O)Nn1cnnc1 831617039 583074442 /nfs/dbraw/zinc/07/44/42/583074442.db2.gz BPYXCMROUDKZFA-SSDOTTSWSA-N 0 0 194.238 0.784 10 0 ACAERN CCON(CC)C(=O)c1cnccn1 831498535 583074812 /nfs/dbraw/zinc/07/48/12/583074812.db2.gz FUTAZAXKFNWWQL-UHFFFAOYSA-N 0 0 195.222 0.890 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)[C@@H]1COC(=O)N1 831709174 583075117 /nfs/dbraw/zinc/07/51/17/583075117.db2.gz YSWSLNGBCOQWCM-QYNIQEEDSA-N 0 0 198.222 0.010 10 0 ACAERN CCC/C=C\C(=O)N1CC(=O)N(C)C1 831712153 583075209 /nfs/dbraw/zinc/07/52/09/583075209.db2.gz VOHRIPOGRFMYBU-WAYWQWQTSA-N 0 0 196.250 0.601 10 0 ACAERN CCC/C=C/C(=O)N1CC(=O)N(C)C1 831712152 583075310 /nfs/dbraw/zinc/07/53/10/583075310.db2.gz VOHRIPOGRFMYBU-AATRIKPKSA-N 0 0 196.250 0.601 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)[C@H]1COC(=O)N1 831709172 583075816 /nfs/dbraw/zinc/07/58/16/583075816.db2.gz YSWSLNGBCOQWCM-FSDSQADBSA-N 0 0 198.222 0.010 10 0 ACAERN COC(=O)N1CC2(CCOCC2)C1 831872858 583076285 /nfs/dbraw/zinc/07/62/85/583076285.db2.gz UQKMNNGSQPZMOP-UHFFFAOYSA-N 0 0 185.223 0.865 10 0 ACAERN CC1(C)CC[C@H]1C(=O)NOCCO 832411322 583077760 /nfs/dbraw/zinc/07/77/60/583077760.db2.gz DPBBUCCNZBTHPA-ZETCQYMHSA-N 0 0 187.239 0.463 10 0 ACAERN CC1(CO)CN(C(=O)OCC2CC2)C1 832337237 583077849 /nfs/dbraw/zinc/07/78/49/583077849.db2.gz OXXKHJHXLGTUTE-UHFFFAOYSA-N 0 0 199.250 0.847 10 0 ACAERN CC1(C)CC[C@@H]1C(=O)NOCCO 832411321 583077958 /nfs/dbraw/zinc/07/79/58/583077958.db2.gz DPBBUCCNZBTHPA-SSDOTTSWSA-N 0 0 187.239 0.463 10 0 ACAERN O=C(NOCCO)[C@H]1C[C@@H]2C[C@@H]2C1 832406589 583078065 /nfs/dbraw/zinc/07/80/65/583078065.db2.gz ZGQPPELDDLYSDP-RNLVFQAGSA-N 0 0 185.223 0.073 10 0 ACAERN O=C(NOCCO)[C@@H]1CCC[C@@H]2C[C@@H]21 832406497 583078072 /nfs/dbraw/zinc/07/80/72/583078072.db2.gz XCKXVGKXQIWTQB-HLTSFMKQSA-N 0 0 199.250 0.463 10 0 ACAERN O=C(NOCCO)[C@@H]1CCC[C@H]2C[C@H]21 832406496 583078268 /nfs/dbraw/zinc/07/82/68/583078268.db2.gz XCKXVGKXQIWTQB-DJLDLDEBSA-N 0 0 199.250 0.463 10 0 ACAERN O=C(NOCCO)[C@@H]1C[C@@H]2C[C@@H]2C1 832406587 583078283 /nfs/dbraw/zinc/07/82/83/583078283.db2.gz ZGQPPELDDLYSDP-JIGDXULJSA-N 0 0 185.223 0.073 10 0 ACAERN [NH2+]=c1nn[n-]n1CC[C@H]1CC1(F)F 642862566 1442439408 /nfs/dbraw/zinc/43/94/08/1442439408.db2.gz YHJBJDCEEMOIIH-BYPYZUCNSA-N 0 0 189.169 0.131 10 0 ACAERN C/C=C/C(=O)N1CCO[C@@H](OC)C1 832727034 583079523 /nfs/dbraw/zinc/07/95/23/583079523.db2.gz GZVXMJXNGKJGLT-CDAZIORVSA-N 0 0 185.223 0.394 10 0 ACAERN C/C=C/C(=O)N1CCO[C@H](OC)C1 832727036 583079657 /nfs/dbraw/zinc/07/96/57/583079657.db2.gz GZVXMJXNGKJGLT-NWALNABHSA-N 0 0 185.223 0.394 10 0 ACAERN C/C=C\C(=O)N1CCO[C@H](OC)C1 832727037 583080063 /nfs/dbraw/zinc/08/00/63/583080063.db2.gz GZVXMJXNGKJGLT-TYRPZCRBSA-N 0 0 185.223 0.394 10 0 ACAERN C/C=C\C(=O)N1CCO[C@@H](OC)C1 832727039 583080094 /nfs/dbraw/zinc/08/00/94/583080094.db2.gz GZVXMJXNGKJGLT-ZBJFTSOASA-N 0 0 185.223 0.394 10 0 ACAERN CCC1(NC(=O)[C@H]2COC(=O)N2)CC1 833953139 583083779 /nfs/dbraw/zinc/08/37/79/583083779.db2.gz WZOCZVCQDCZOJN-ZCFIWIBFSA-N 0 0 198.222 0.154 10 0 ACAERN CCC1(NC(=O)[C@@H]2COC(=O)N2)CC1 833953137 583084265 /nfs/dbraw/zinc/08/42/65/583084265.db2.gz WZOCZVCQDCZOJN-LURJTMIESA-N 0 0 198.222 0.154 10 0 ACAERN CC1CN(C(=O)C[C@H]2CCC(=O)N2)C1 834517882 583086222 /nfs/dbraw/zinc/08/62/22/583086222.db2.gz BJJLSDGTCQJKMC-MRVPVSSYSA-N 0 0 196.250 0.133 10 0 ACAERN CC1CN(C(=O)c2cn(C)c(=O)[nH]2)C1 834517900 583086306 /nfs/dbraw/zinc/08/63/06/583086306.db2.gz CMEBRSFKLYKZRX-UHFFFAOYSA-N 0 0 195.222 0.218 10 0 ACAERN CC1=NO[C@H](C(=O)N2CC(C)C2)C1 834517866 583086454 /nfs/dbraw/zinc/08/64/54/583086454.db2.gz BASISQQOXYSGDC-QMMMGPOBSA-N 0 0 182.223 0.630 10 0 ACAERN CC1CN(C(=O)[C@H]2CCCN2C=O)C1 834518896 583086477 /nfs/dbraw/zinc/08/64/77/583086477.db2.gz VUDCDFRJWSRJSK-SECBINFHSA-N 0 0 196.250 0.086 10 0 ACAERN CC1CN(C(=O)C[C@@H]2CCC(=O)N2)C1 834517883 583086488 /nfs/dbraw/zinc/08/64/88/583086488.db2.gz BJJLSDGTCQJKMC-QMMMGPOBSA-N 0 0 196.250 0.133 10 0 ACAERN CC1=NO[C@@H](C(=O)N2CC(C)C2)C1 834517865 583086521 /nfs/dbraw/zinc/08/65/21/583086521.db2.gz BASISQQOXYSGDC-MRVPVSSYSA-N 0 0 182.223 0.630 10 0 ACAERN CC1CN(C(=O)[C@@H]2CCCN2C=O)C1 834518897 583086671 /nfs/dbraw/zinc/08/66/71/583086671.db2.gz VUDCDFRJWSRJSK-VIFPVBQESA-N 0 0 196.250 0.086 10 0 ACAERN CC(C)(O)CONC(=O)[C@H]1CC12CC2 834628715 583087030 /nfs/dbraw/zinc/08/70/30/583087030.db2.gz XWKKRKPPLPQOSZ-SSDOTTSWSA-N 0 0 199.250 0.605 10 0 ACAERN CC(C)(O)CONC(=O)[C@@H]1CC12CC2 834628716 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/nfs/dbraw/zinc/19/10/96/583191096.db2.gz KYFJMJHHJAMZNH-VIFPVBQESA-N 0 0 197.238 0.680 10 0 ACAERN CN(Cc1cc[nH]n1)Cc1cnon1 851769787 583192553 /nfs/dbraw/zinc/19/25/53/583192553.db2.gz VXZFCVNTWRDZSR-UHFFFAOYSA-N 0 0 193.210 0.425 10 0 ACAERN CC(C)N(Cc1cnon1)C[C@@H](C)O 851761758 583193078 /nfs/dbraw/zinc/19/30/78/583193078.db2.gz AFSUSGYGRPZQRJ-MRVPVSSYSA-N 0 0 199.254 0.661 10 0 ACAERN CCN(CCO)Cc1cnn(CC)n1 851751699 583193240 /nfs/dbraw/zinc/19/32/40/583193240.db2.gz RTXGOHISHTXMJK-UHFFFAOYSA-N 0 0 198.270 0.112 10 0 ACAERN CC(C)N(Cc1cnon1)C[C@H](C)O 851761759 583193377 /nfs/dbraw/zinc/19/33/77/583193377.db2.gz AFSUSGYGRPZQRJ-QMMMGPOBSA-N 0 0 199.254 0.661 10 0 ACAERN O=C(NC1(CO)CC1)OCC1CC1 851776042 583193402 /nfs/dbraw/zinc/19/34/02/583193402.db2.gz DTESYFFQFYTAKW-UHFFFAOYSA-N 0 0 185.223 0.648 10 0 ACAERN O=C(NC1(CO)CC1)OCCCF 851776397 583193412 /nfs/dbraw/zinc/19/34/12/583193412.db2.gz PKHXSCWQZVMXJR-UHFFFAOYSA-N 0 0 191.202 0.597 10 0 ACAERN CCn1ncc(CN(C)C[C@@H](C)O)n1 851783154 583194128 /nfs/dbraw/zinc/19/41/28/583194128.db2.gz KXLOERWWKPJMSD-MRVPVSSYSA-N 0 0 198.270 0.111 10 0 ACAERN CCn1ncc(CN(C)C[C@H](C)O)n1 851783155 583194285 /nfs/dbraw/zinc/19/42/85/583194285.db2.gz KXLOERWWKPJMSD-QMMMGPOBSA-N 0 0 198.270 0.111 10 0 ACAERN C[C@@H](O)CC[N@H+](C)CCOC(F)F 851785650 583194436 /nfs/dbraw/zinc/19/44/36/583194436.db2.gz TWILIIOMYGZNRR-SSDOTTSWSA-N 0 0 197.225 0.928 10 0 ACAERN C[C@H](O)CC[N@H+](C)CCOC(F)F 851785651 583195202 /nfs/dbraw/zinc/19/52/02/583195202.db2.gz TWILIIOMYGZNRR-ZETCQYMHSA-N 0 0 197.225 0.928 10 0 ACAERN C[C@H](O)C[N@H+](C)CCOC(F)F 851784603 583195219 /nfs/dbraw/zinc/19/52/19/583195219.db2.gz VMRKUMAQLVNCPX-LURJTMIESA-N 0 0 183.198 0.538 10 0 ACAERN C[C@@H](O)C[N@H+](C)CCOC(F)F 851784605 583195302 /nfs/dbraw/zinc/19/53/02/583195302.db2.gz VMRKUMAQLVNCPX-ZCFIWIBFSA-N 0 0 183.198 0.538 10 0 ACAERN c1nonc1CN1C[C@@H]2CC[C@H](C1)O2 851794852 583195367 /nfs/dbraw/zinc/19/53/67/583195367.db2.gz WMAJPZQAMOPMNH-DTORHVGOSA-N 0 0 195.222 0.433 10 0 ACAERN CCn1ncc(Cn2ccnc2)n1 851820440 583196400 /nfs/dbraw/zinc/19/64/00/583196400.db2.gz AQVLRMUEJPWWTL-UHFFFAOYSA-N 0 0 177.211 0.543 10 0 ACAERN CCn1ncc(CN2CC[C@@H]3C[C@@H]32)n1 851877197 583197205 /nfs/dbraw/zinc/19/72/05/583197205.db2.gz DRSXQXKCSZGSPV-SCZZXKLOSA-N 0 0 192.266 0.892 10 0 ACAERN CCn1ncc(Cn2ccnc2C)n1 851867823 583197508 /nfs/dbraw/zinc/19/75/08/583197508.db2.gz DYIYCBITNBQQKQ-UHFFFAOYSA-N 0 0 191.238 0.851 10 0 ACAERN CCn1ncc(CN(C)[C@@H](C)CO)n1 851866503 583197659 /nfs/dbraw/zinc/19/76/59/583197659.db2.gz OEMSPIICDRWREH-QMMMGPOBSA-N 0 0 198.270 0.111 10 0 ACAERN CCn1ncc(CN(C)[C@H](C)CO)n1 851866501 583197768 /nfs/dbraw/zinc/19/77/68/583197768.db2.gz OEMSPIICDRWREH-MRVPVSSYSA-N 0 0 198.270 0.111 10 0 ACAERN CCn1ncc(CN2CC[C@H]3C[C@H]32)n1 851877199 583197788 /nfs/dbraw/zinc/19/77/88/583197788.db2.gz DRSXQXKCSZGSPV-WCBMZHEXSA-N 0 0 192.266 0.892 10 0 ACAERN Cc1nocc1CN(C)[C@H](C)C(N)=O 851890926 583198529 /nfs/dbraw/zinc/19/85/29/583198529.db2.gz HXKJRQPUAAKMNF-SSDOTTSWSA-N 0 0 197.238 0.289 10 0 ACAERN Cc1nocc1CN(C)[C@@H](C)C(N)=O 851890927 583198954 /nfs/dbraw/zinc/19/89/54/583198954.db2.gz HXKJRQPUAAKMNF-ZETCQYMHSA-N 0 0 197.238 0.289 10 0 ACAERN C[C@@H]1CN(Cc2cnon2)CCC1=O 851951356 583199899 /nfs/dbraw/zinc/19/98/99/583199899.db2.gz CZELSOJOMKNVRG-SSDOTTSWSA-N 0 0 195.222 0.481 10 0 ACAERN CN(Cc1cnon1)CC1(CO)CC1 851967515 583200011 /nfs/dbraw/zinc/20/00/11/583200011.db2.gz BYWGXNSLILVUQZ-UHFFFAOYSA-N 0 0 197.238 0.274 10 0 ACAERN C[C@@H](NCc1cnon1)c1cn[nH]c1 851936100 583200174 /nfs/dbraw/zinc/20/01/74/583200174.db2.gz VWURFXUWHXDFDV-ZCFIWIBFSA-N 0 0 193.210 0.644 10 0 ACAERN C[C@H]1CN(Cc2cnon2)CCC1=O 851951357 583200617 /nfs/dbraw/zinc/20/06/17/583200617.db2.gz CZELSOJOMKNVRG-ZETCQYMHSA-N 0 0 195.222 0.481 10 0 ACAERN C[C@H](NCc1cnon1)c1cn[nH]c1 851936099 583200629 /nfs/dbraw/zinc/20/06/29/583200629.db2.gz VWURFXUWHXDFDV-LURJTMIESA-N 0 0 193.210 0.644 10 0 ACAERN CN(CCCCO)Cc1cnon1 851977364 583201670 /nfs/dbraw/zinc/20/16/70/583201670.db2.gz YGNAMFSQKRCDAM-UHFFFAOYSA-N 0 0 185.227 0.274 10 0 ACAERN CCn1ncc(CN(C)CCCO)n1 852012955 583202317 /nfs/dbraw/zinc/20/23/17/583202317.db2.gz QDVVHDNRCVWKAB-UHFFFAOYSA-N 0 0 198.270 0.112 10 0 ACAERN c1nonc1CN1CCOCC12CC2 852017710 583202370 /nfs/dbraw/zinc/20/23/70/583202370.db2.gz DGHKFDVQPZKFJA-UHFFFAOYSA-N 0 0 195.222 0.434 10 0 ACAERN CO[C@H]1C[C@@H](N(C)Cc2cnon2)C1 852041064 583204330 /nfs/dbraw/zinc/20/43/30/583204330.db2.gz YPWTYUNAYYGPAC-DTORHVGOSA-N 0 0 197.238 0.679 10 0 ACAERN CCN(Cc1cnon1)[C@@H]1CCOC1 852069461 583203466 /nfs/dbraw/zinc/20/34/66/583203466.db2.gz DHKNZRBVTXPPMZ-SECBINFHSA-N 0 0 197.238 0.680 10 0 ACAERN CC1(C)[C@@H](O)CCN1Cc1cnon1 852070916 583203601 /nfs/dbraw/zinc/20/36/01/583203601.db2.gz XUEVZODHRRAXKF-QMMMGPOBSA-N 0 0 197.238 0.415 10 0 ACAERN CC1(C)[C@H](O)CCN1Cc1cnon1 852070915 583203913 /nfs/dbraw/zinc/20/39/13/583203913.db2.gz XUEVZODHRRAXKF-MRVPVSSYSA-N 0 0 197.238 0.415 10 0 ACAERN CCN(Cc1cnon1)[C@H]1CCOC1 852069462 583204018 /nfs/dbraw/zinc/20/40/18/583204018.db2.gz DHKNZRBVTXPPMZ-VIFPVBQESA-N 0 0 197.238 0.680 10 0 ACAERN CC(=O)CCN1CCn2cncc2C1 852060762 583204180 /nfs/dbraw/zinc/20/41/80/583204180.db2.gz HWOBJMSRUGGJHQ-UHFFFAOYSA-N 0 0 193.250 0.678 10 0 ACAERN CC1(C)OCC[C@@H]1NCc1cnon1 852112394 583204783 /nfs/dbraw/zinc/20/47/83/583204783.db2.gz MSJOOFFKURMMPR-QMMMGPOBSA-N 0 0 197.238 0.727 10 0 ACAERN CC1(C)OCC[C@H]1NCc1cnon1 852112393 583205064 /nfs/dbraw/zinc/20/50/64/583205064.db2.gz MSJOOFFKURMMPR-MRVPVSSYSA-N 0 0 197.238 0.727 10 0 ACAERN Cn1ncc(CN2CC[C@@H](F)C2)n1 852109778 583205249 /nfs/dbraw/zinc/20/52/49/583205249.db2.gz HNXAWVMBXGZYAE-SSDOTTSWSA-N 0 0 184.218 0.359 10 0 ACAERN CN(CCF)Cc1c[nH]cn1 852287483 583205948 /nfs/dbraw/zinc/20/59/48/583205948.db2.gz DPGOJXBSWYOZEK-UHFFFAOYSA-N 0 0 157.192 0.811 10 0 ACAERN O=C1CCC2=C(CCN(CCF)C2)N1 852297151 583206013 /nfs/dbraw/zinc/20/60/13/583206013.db2.gz FMNANEGMURDXNZ-UHFFFAOYSA-N 0 0 198.241 0.826 10 0 ACAERN CC(=O)CCN(C)Cc1c[nH]cn1 852284646 583206245 /nfs/dbraw/zinc/20/62/45/583206245.db2.gz QCUUJGLOFVUABE-UHFFFAOYSA-N 0 0 181.239 0.821 10 0 ACAERN O[C@@H]1CCN(CCF)CC1(F)F 852415339 583207713 /nfs/dbraw/zinc/20/77/13/583207713.db2.gz ZJVUJLBNIIGFRR-ZCFIWIBFSA-N 0 0 183.173 0.658 10 0 ACAERN O[C@H]1CCN(CCF)CC1(F)F 852415338 583207735 /nfs/dbraw/zinc/20/77/35/583207735.db2.gz ZJVUJLBNIIGFRR-LURJTMIESA-N 0 0 183.173 0.658 10 0 ACAERN COC(=O)C12CC(CN1CCF)C2 852443765 583207789 /nfs/dbraw/zinc/20/77/89/583207789.db2.gz OLZVHKGDAXKBDP-UHFFFAOYSA-N 0 0 187.214 0.593 10 0 ACAERN CCOCCN(CCF)CCOC 852481619 583207907 /nfs/dbraw/zinc/20/79/07/583207907.db2.gz OTXYZZFQZSSBEQ-UHFFFAOYSA-N 0 0 193.262 0.941 10 0 ACAERN COC(=O)N(C)CCN(C)CCF 852569160 583208268 /nfs/dbraw/zinc/20/82/68/583208268.db2.gz GQPZKCZBEFDTJY-UHFFFAOYSA-N 0 0 192.234 0.586 10 0 ACAERN O[C@@]12CCN(Cc3cnon3)C[C@@H]1C2 852538287 583208465 /nfs/dbraw/zinc/20/84/65/583208465.db2.gz XNXBKEGSNROSDG-IONNQARKSA-N 0 0 195.222 0.026 10 0 ACAERN CONC(=O)NC[C@]1(C)CC1(F)F 852581654 583208624 /nfs/dbraw/zinc/20/86/24/583208624.db2.gz MFCSLMNZIFLTEA-LURJTMIESA-N 0 0 194.181 0.892 10 0 ACAERN CONC(=O)NC[C@@]1(C)CC1(F)F 852581656 583208720 /nfs/dbraw/zinc/20/87/20/583208720.db2.gz MFCSLMNZIFLTEA-ZCFIWIBFSA-N 0 0 194.181 0.892 10 0 ACAERN CCO[C@H]1C[C@H](NC(=O)NOC)C1 852520939 583208822 /nfs/dbraw/zinc/20/88/22/583208822.db2.gz QXJWCISAIYHDOH-LJGSYFOKSA-N 0 0 188.227 0.415 10 0 ACAERN O=C1OCC[C@H]1N1CCC2(COC2)C1 852683387 583209368 /nfs/dbraw/zinc/20/93/68/583209368.db2.gz JQBOGKWZHVUBSN-MRVPVSSYSA-N 0 0 197.234 0.024 10 0 ACAERN FCCN1CCc2nccnc2C1 852697857 583209576 /nfs/dbraw/zinc/20/95/76/583209576.db2.gz IOMLTROPKTWVLN-UHFFFAOYSA-N 0 0 181.214 0.804 10 0 ACAERN O=C1OCC[C@@H]1N1CCC2(COC2)C1 852683388 583209579 /nfs/dbraw/zinc/20/95/79/583209579.db2.gz JQBOGKWZHVUBSN-QMMMGPOBSA-N 0 0 197.234 0.024 10 0 ACAERN c1nonc1CN1CCC2(COC2)C1 852684006 583209996 /nfs/dbraw/zinc/20/99/96/583209996.db2.gz ZPYNZPNWPXIAIX-UHFFFAOYSA-N 0 0 195.222 0.292 10 0 ACAERN CONC(=O)N[C@H](C)c1nccn1C 852689281 583210058 /nfs/dbraw/zinc/21/00/58/583210058.db2.gz WRAKCWJEQDXDKI-ZCFIWIBFSA-N 0 0 198.226 0.342 10 0 ACAERN CONC(=O)N[C@@H](C)c1nccn1C 852689280 583210435 /nfs/dbraw/zinc/21/04/35/583210435.db2.gz WRAKCWJEQDXDKI-LURJTMIESA-N 0 0 198.226 0.342 10 0 ACAERN Cn1ncc(CN2CC3CC2(C)C3)n1 852785842 583212087 /nfs/dbraw/zinc/21/20/87/583212087.db2.gz HMFSSNXGTBBTIV-UHFFFAOYSA-N 0 0 192.266 0.799 10 0 ACAERN CO[N-]C(=O)C1([NH2+]C2CC2)CCC1 852856237 583213646 /nfs/dbraw/zinc/21/36/46/583213646.db2.gz NWRZHNRWJLSJLI-UHFFFAOYSA-N 0 0 184.239 0.339 10 0 ACAERN CCO[N-]C(=O)C1([NH2+]C2CC2)CCC1 852856527 583213647 /nfs/dbraw/zinc/21/36/47/583213647.db2.gz SDLRJHLKFFFPLA-UHFFFAOYSA-N 0 0 198.266 0.729 10 0 ACAERN O=C1CCC(=O)N1CCOC(F)F 853012489 583214338 /nfs/dbraw/zinc/21/43/38/583214338.db2.gz BEKIIMBQTKFECZ-UHFFFAOYSA-N 0 0 193.149 0.375 10 0 ACAERN O=C1CC[C@H](COC(=O)C2CC2)CN1 853136415 583215976 /nfs/dbraw/zinc/21/59/76/583215976.db2.gz FNQGXPDZWZSWGU-ZETCQYMHSA-N 0 0 197.234 0.466 10 0 ACAERN CC(C)C(=O)OC[C@H]1CCC(=O)NC1 853137784 583216006 /nfs/dbraw/zinc/21/60/06/583216006.db2.gz JYESQZGUZBESPR-QMMMGPOBSA-N 0 0 199.250 0.712 10 0 ACAERN CC(=O)OC[C@@H]1CCC(=O)NC1 853138332 583216014 /nfs/dbraw/zinc/21/60/14/583216014.db2.gz STPLCAVFKDYTJZ-SSDOTTSWSA-N 0 0 171.196 0.076 10 0 ACAERN O=C1CC[C@@H](COC(=O)C2CC2)CN1 853136414 583216058 /nfs/dbraw/zinc/21/60/58/583216058.db2.gz FNQGXPDZWZSWGU-SSDOTTSWSA-N 0 0 197.234 0.466 10 0 ACAERN CCCC(=O)OC[C@@H]1CCC(=O)NC1 853136991 583216080 /nfs/dbraw/zinc/21/60/80/583216080.db2.gz DOYZYONZBFZUOL-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN CCCC(=O)OC[C@H]1CCC(=O)NC1 853136993 583216182 /nfs/dbraw/zinc/21/61/82/583216182.db2.gz DOYZYONZBFZUOL-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN CC(=O)COC(=O)Cc1cscn1 853111857 583216199 /nfs/dbraw/zinc/21/61/99/583216199.db2.gz HMZHBWIBZAORHS-UHFFFAOYSA-N 0 0 199.231 0.818 10 0 ACAERN CC(C)C(=O)OC[C@@H]1CCC(=O)NC1 853137783 583216258 /nfs/dbraw/zinc/21/62/58/583216258.db2.gz JYESQZGUZBESPR-MRVPVSSYSA-N 0 0 199.250 0.712 10 0 ACAERN CON(C)c1ccc(C)nn1 853088386 583216276 /nfs/dbraw/zinc/21/62/76/583216276.db2.gz AAFVVSOPDLXPLW-UHFFFAOYSA-N 0 0 153.185 0.783 10 0 ACAERN CCC(=O)OC[C@@H]1CCC(=O)NC1 853150464 583216428 /nfs/dbraw/zinc/21/64/28/583216428.db2.gz XQDAOJODBSJZSI-SSDOTTSWSA-N 0 0 185.223 0.466 10 0 ACAERN CON(C)c1cnc(F)cn1 853088475 583216494 /nfs/dbraw/zinc/21/64/94/583216494.db2.gz BDFQSBMSFGEECB-UHFFFAOYSA-N 0 0 157.148 0.613 10 0 ACAERN CC(=O)OC[C@H]1CCC(=O)NC1 853138333 583216542 /nfs/dbraw/zinc/21/65/42/583216542.db2.gz STPLCAVFKDYTJZ-ZETCQYMHSA-N 0 0 171.196 0.076 10 0 ACAERN CCC(=O)OC[C@H]1CCC(=O)NC1 853150465 583216544 /nfs/dbraw/zinc/21/65/44/583216544.db2.gz XQDAOJODBSJZSI-ZETCQYMHSA-N 0 0 185.223 0.466 10 0 ACAERN C[C@@H](OC(=O)C1(F)CC1)c1nc[nH]n1 853226296 583217279 /nfs/dbraw/zinc/21/72/79/583217279.db2.gz WEPWUYZKQAWDFA-RXMQYKEDSA-N 0 0 199.185 0.911 10 0 ACAERN C[C@H](OC(=O)C1(F)CC1)c1nc[nH]n1 853226297 583217582 /nfs/dbraw/zinc/21/75/82/583217582.db2.gz WEPWUYZKQAWDFA-YFKPBYRVSA-N 0 0 199.185 0.911 10 0 ACAERN C[C@@H](O)CCNc1cnc(F)cn1 853337056 583219070 /nfs/dbraw/zinc/21/90/70/583219070.db2.gz UGWQIKJKZMDENV-ZCFIWIBFSA-N 0 0 185.202 0.799 10 0 ACAERN Fc1cnc(N2CCCO2)cn1 853473192 583224814 /nfs/dbraw/zinc/22/48/14/583224814.db2.gz ARPVHEXLVLJBRE-UHFFFAOYSA-N 0 0 169.159 0.757 10 0 ACAERN OCC1(Nc2cnc(F)cn2)CC1 853457875 583225062 /nfs/dbraw/zinc/22/50/62/583225062.db2.gz YQRYVBZOKXFKJW-UHFFFAOYSA-N 0 0 183.186 0.553 10 0 ACAERN OCCC1CN(c2cc(F)ncn2)C1 853469044 583225075 /nfs/dbraw/zinc/22/50/75/583225075.db2.gz DGSXOTVVAMDHJC-UHFFFAOYSA-N 0 0 197.213 0.434 10 0 ACAERN Fc1cc(N2CCCO2)ncn1 853474576 583225078 /nfs/dbraw/zinc/22/50/78/583225078.db2.gz XMAJUIDIARTAGK-UHFFFAOYSA-N 0 0 169.159 0.757 10 0 ACAERN C[C@@H](CO)N(C)c1cnc(F)cn1 853458917 583225125 /nfs/dbraw/zinc/22/51/25/583225125.db2.gz XLUHCWSWQVAURO-LURJTMIESA-N 0 0 185.202 0.433 10 0 ACAERN OCCC1CN(c2cnc(F)cn2)C1 853470302 583225305 /nfs/dbraw/zinc/22/53/05/583225305.db2.gz XKWUAXJIHWNJEC-UHFFFAOYSA-N 0 0 197.213 0.434 10 0 ACAERN c1cnc(N2CCCO2)cn1 853474508 583225583 /nfs/dbraw/zinc/22/55/83/583225583.db2.gz VIOYRPKJFKCXJK-UHFFFAOYSA-N 0 0 151.169 0.618 10 0 ACAERN CCCN(C)Cn1nc(C)oc1=O 853491906 583225820 /nfs/dbraw/zinc/22/58/20/583225820.db2.gz CNBGHWMFNLJSJE-UHFFFAOYSA-N 0 0 185.227 0.444 10 0 ACAERN CC[C@@H]1CCN1Cn1nc(C)oc1=O 853513887 583225854 /nfs/dbraw/zinc/22/58/54/583225854.db2.gz JXSBFZRCXUDRBS-MRVPVSSYSA-N 0 0 197.238 0.587 10 0 ACAERN CN(CCCCO)c1cnc(F)cn1 853526579 583226170 /nfs/dbraw/zinc/22/61/70/583226170.db2.gz TZZJURUACQAQCF-UHFFFAOYSA-N 0 0 199.229 0.824 10 0 ACAERN Cc1nn(CN(C)CC(C)C)c(=O)o1 853492040 583226260 /nfs/dbraw/zinc/22/62/60/583226260.db2.gz DVVXEOPWWHIOPS-UHFFFAOYSA-N 0 0 199.254 0.690 10 0 ACAERN Fc1cc(N[C@@H]2[C@H]3COC[C@H]32)ncn1 853563938 583226215 /nfs/dbraw/zinc/22/62/15/583226215.db2.gz FPDFQTZIHHUQJM-KPCSLPGQSA-N 0 0 195.197 0.672 10 0 ACAERN CCCCN(C)Cn1nc(C)oc1=O 853489619 583226239 /nfs/dbraw/zinc/22/62/39/583226239.db2.gz FVFQYDXKNJARIZ-UHFFFAOYSA-N 0 0 199.254 0.834 10 0 ACAERN Cc1nn(CN2CCCCC2)c(=O)o1 853486719 583226413 /nfs/dbraw/zinc/22/64/13/583226413.db2.gz BKXLGEFHYKAILQ-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN Fc1cnc(N[C@@H]2[C@H]3COC[C@H]32)cn1 853564733 583226596 /nfs/dbraw/zinc/22/65/96/583226596.db2.gz VTAAKQFLESPBAF-KPCSLPGQSA-N 0 0 195.197 0.672 10 0 ACAERN CC[C@H]1CCN1Cn1nc(C)oc1=O 853513888 583226661 /nfs/dbraw/zinc/22/66/61/583226661.db2.gz JXSBFZRCXUDRBS-QMMMGPOBSA-N 0 0 197.238 0.587 10 0 ACAERN c1cnc(N2CC3(CCOC3)C2)cn1 853647965 583226820 /nfs/dbraw/zinc/22/68/20/583226820.db2.gz DKWBYPJZABRACP-UHFFFAOYSA-N 0 0 191.234 0.703 10 0 ACAERN CC(=O)NOCCO[C@@H]1CC1(F)F 853660502 583226972 /nfs/dbraw/zinc/22/69/72/583226972.db2.gz AOVWEBYYPOPUJN-ZCFIWIBFSA-N 0 0 195.165 0.478 10 0 ACAERN COC[C@H]1CCN1c1cnc(F)cn1 853645919 583227151 /nfs/dbraw/zinc/22/71/51/583227151.db2.gz HVTLJEORAJYBPG-SSDOTTSWSA-N 0 0 197.213 0.841 10 0 ACAERN COC[C@H]1CCN1c1cc(F)ncn1 853646567 583227178 /nfs/dbraw/zinc/22/71/78/583227178.db2.gz UXVUZPMKQXXZJD-SSDOTTSWSA-N 0 0 197.213 0.841 10 0 ACAERN CC(=O)NOCCO[C@H]1CC1(F)F 853660501 583227295 /nfs/dbraw/zinc/22/72/95/583227295.db2.gz AOVWEBYYPOPUJN-LURJTMIESA-N 0 0 195.165 0.478 10 0 ACAERN COC[C@@H]1CCN1c1cnc(F)cn1 853645920 583227535 /nfs/dbraw/zinc/22/75/35/583227535.db2.gz HVTLJEORAJYBPG-ZETCQYMHSA-N 0 0 197.213 0.841 10 0 ACAERN COC[C@@H]1CCN1c1cc(F)ncn1 853646569 583227610 /nfs/dbraw/zinc/22/76/10/583227610.db2.gz UXVUZPMKQXXZJD-ZETCQYMHSA-N 0 0 197.213 0.841 10 0 ACAERN CC(=O)NOCc1cncs1 853661657 583227897 /nfs/dbraw/zinc/22/78/97/583227897.db2.gz QRSQZMNCBZCJDN-UHFFFAOYSA-N 0 0 172.209 0.711 10 0 ACAERN CC1(CO)CN(c2cnc(F)cn2)C1 853666885 583227930 /nfs/dbraw/zinc/22/79/30/583227930.db2.gz SUEDUAMLGLKXCJ-UHFFFAOYSA-N 0 0 197.213 0.434 10 0 ACAERN Cc1ccn(CCC2(O)CC2)c(=O)n1 853662763 583228016 /nfs/dbraw/zinc/22/80/16/583228016.db2.gz ROLAUIYPTFRISA-UHFFFAOYSA-N 0 0 194.234 0.467 10 0 ACAERN CO[C@@H](CONC(C)=O)C1CCC1 853662177 583228043 /nfs/dbraw/zinc/22/80/43/583228043.db2.gz ZBZXQXMZVJWNKS-VIFPVBQESA-N 0 0 187.239 0.869 10 0 ACAERN Fc1cc(N2CCC23COC3)ncn1 853668868 583228086 /nfs/dbraw/zinc/22/80/86/583228086.db2.gz DKACXFQFAACGQO-UHFFFAOYSA-N 0 0 195.197 0.595 10 0 ACAERN CC1(CO)CN(c2ncccn2)C1 853665727 583228184 /nfs/dbraw/zinc/22/81/84/583228184.db2.gz CMHDJZNAYMADEY-UHFFFAOYSA-N 0 0 179.223 0.295 10 0 ACAERN CC1(CO)CN(c2cc(F)ncn2)C1 853666673 583228215 /nfs/dbraw/zinc/22/82/15/583228215.db2.gz PNPZVOOBBYBXID-UHFFFAOYSA-N 0 0 197.213 0.434 10 0 ACAERN c1cc(OCC2OCCO2)cnn1 853711894 583229428 /nfs/dbraw/zinc/22/94/28/583229428.db2.gz ANUBIEYORPDARM-UHFFFAOYSA-N 0 0 182.179 0.228 10 0 ACAERN CO[C@H](CONC(C)=O)C1CCC1 853662176 583228298 /nfs/dbraw/zinc/22/82/98/583228298.db2.gz ZBZXQXMZVJWNKS-SECBINFHSA-N 0 0 187.239 0.869 10 0 ACAERN CC(=O)NO[C@@H]1COC(C)(C)C1 853661254 583228316 /nfs/dbraw/zinc/22/83/16/583228316.db2.gz LGHOEGLVCPVMRW-ZETCQYMHSA-N 0 0 173.212 0.622 10 0 ACAERN CC(=O)NO[C@H]1COC(C)(C)C1 853661252 583228403 /nfs/dbraw/zinc/22/84/03/583228403.db2.gz LGHOEGLVCPVMRW-SSDOTTSWSA-N 0 0 173.212 0.622 10 0 ACAERN Fc1cnc(N2CCC23COC3)cn1 853668864 583228512 /nfs/dbraw/zinc/22/85/12/583228512.db2.gz DHYQPEFXEICDMC-UHFFFAOYSA-N 0 0 195.197 0.595 10 0 ACAERN COC(=O)C1(CONC(C)=O)CC1 853661651 583228538 /nfs/dbraw/zinc/22/85/38/583228538.db2.gz QMSPIXUMKLHMFW-UHFFFAOYSA-N 0 0 187.195 0.007 10 0 ACAERN COC(OC)[C@@H](C)Nc1cnccn1 853680163 583229044 /nfs/dbraw/zinc/22/90/44/583229044.db2.gz AEHWRQULPBHVTI-SSDOTTSWSA-N 0 0 197.238 0.896 10 0 ACAERN COC(OC)[C@H](C)Nc1cnccn1 853680164 583229080 /nfs/dbraw/zinc/22/90/80/583229080.db2.gz AEHWRQULPBHVTI-ZETCQYMHSA-N 0 0 197.238 0.896 10 0 ACAERN COC(OC)[C@H](C)Nc1ncccn1 853680836 583229083 /nfs/dbraw/zinc/22/90/83/583229083.db2.gz LNARURLKSRIUFF-ZETCQYMHSA-N 0 0 197.238 0.896 10 0 ACAERN COC(OC)[C@@H](C)Nc1ncccn1 853680835 583229091 /nfs/dbraw/zinc/22/90/91/583229091.db2.gz LNARURLKSRIUFF-SSDOTTSWSA-N 0 0 197.238 0.896 10 0 ACAERN CCc1ncn(Cc2ccnn2C)n1 853704408 583229266 /nfs/dbraw/zinc/22/92/66/583229266.db2.gz KJSOIEWAMRCUAU-UHFFFAOYSA-N 0 0 191.238 0.622 10 0 ACAERN Cn1ccc(=O)n1CCCCCCO 853706991 583229555 /nfs/dbraw/zinc/22/95/55/583229555.db2.gz UQXBXTIHPOWEQL-UHFFFAOYSA-N 0 0 198.266 0.740 10 0 ACAERN CCc1ncn(CCC2(O)CC2)n1 853704080 583229601 /nfs/dbraw/zinc/22/96/01/583229601.db2.gz ALXCKWYBHIDBLX-UHFFFAOYSA-N 0 0 181.239 0.756 10 0 ACAERN c1cc(OCCC2OCCO2)cnn1 853712617 583229682 /nfs/dbraw/zinc/22/96/82/583229682.db2.gz JJDDMDFKUARKFI-UHFFFAOYSA-N 0 0 196.206 0.618 10 0 ACAERN OC1(CCOc2ccnnc2)CC1 853713019 583229838 /nfs/dbraw/zinc/22/98/38/583229838.db2.gz LZKQMNKECVIEDR-UHFFFAOYSA-N 0 0 180.207 0.770 10 0 ACAERN Cc1ncn(CCC2(O)CC2)n1 853719648 583229877 /nfs/dbraw/zinc/22/98/77/583229877.db2.gz YSCNXIWECBGUKW-UHFFFAOYSA-N 0 0 167.212 0.502 10 0 ACAERN Cn1ccc(=O)n1CCC1(O)CC1 853706948 583229918 /nfs/dbraw/zinc/22/99/18/583229918.db2.gz SEJYJBWUUXTFSB-UHFFFAOYSA-N 0 0 182.223 0.102 10 0 ACAERN Cc1cn(CCC2(O)CC2)nn1 853718131 583229922 /nfs/dbraw/zinc/22/99/22/583229922.db2.gz COPICZLUOLVPPA-UHFFFAOYSA-N 0 0 167.212 0.502 10 0 ACAERN Cc1nonc1COc1ccnnc1 853713555 583229938 /nfs/dbraw/zinc/22/99/38/583229938.db2.gz QWJHULBXDAMLSN-UHFFFAOYSA-N 0 0 192.178 0.747 10 0 ACAERN Cc1cn(Cc2ccnn2C)nn1 853718135 583229954 /nfs/dbraw/zinc/22/99/54/583229954.db2.gz CSSRYHYMXRWBSM-UHFFFAOYSA-N 0 0 177.211 0.368 10 0 ACAERN Cc1ncn(Cc2ccnn2C)n1 853719439 583229999 /nfs/dbraw/zinc/22/99/99/583229999.db2.gz WKTWDWNQEUGZET-UHFFFAOYSA-N 0 0 177.211 0.368 10 0 ACAERN Cn1ncc(COc2ccnnc2)n1 853713994 583230005 /nfs/dbraw/zinc/23/00/05/583230005.db2.gz UGCZSMDXIWFXMA-UHFFFAOYSA-N 0 0 191.194 0.184 10 0 ACAERN CON=C(N)C1(OC)CCOCC1 853742356 583231461 /nfs/dbraw/zinc/23/14/61/583231461.db2.gz LHEFEMFLEQALLT-UHFFFAOYSA-N 0 0 188.227 0.310 10 0 ACAERN Cn1ccnc1C(=O)N[C@H]1C=CCC1 853825854 583232221 /nfs/dbraw/zinc/23/22/21/583232221.db2.gz KALANCNBCUGHFV-QMMMGPOBSA-N 0 0 191.234 0.869 10 0 ACAERN Cn1ccnc1C(=O)N[C@@H]1C=CCC1 853825853 583232484 /nfs/dbraw/zinc/23/24/84/583232484.db2.gz KALANCNBCUGHFV-MRVPVSSYSA-N 0 0 191.234 0.869 10 0 ACAERN NC(=O)CC(=O)OC[C@H]1C[C@@H]2C[C@@H]2C1 853913109 583233247 /nfs/dbraw/zinc/23/32/47/583233247.db2.gz DOSUUZFPQQBWCQ-RNLVFQAGSA-N 0 0 197.234 0.451 10 0 ACAERN Cc1cc(-c2nnnn2C)co1 854199415 583234574 /nfs/dbraw/zinc/23/45/74/583234574.db2.gz AGPNDXLPWXZYHL-UHFFFAOYSA-N 0 0 164.168 0.779 10 0 ACAERN CCCCNC(=O)c1cn(C)c(=O)[nH]1 854134297 583234893 /nfs/dbraw/zinc/23/48/93/583234893.db2.gz NSDBRXYBOAOVSZ-UHFFFAOYSA-N 0 0 197.238 0.656 10 0 ACAERN Cc1ccc(C(=O)NC2COC2)nc1 854175550 583235193 /nfs/dbraw/zinc/23/51/93/583235193.db2.gz PKVWAZQCKXEIPN-UHFFFAOYSA-N 0 0 192.218 0.519 10 0 ACAERN CN(C)C1(C(=O)NN2CCCC2)CC1 854325653 583235356 /nfs/dbraw/zinc/23/53/56/583235356.db2.gz NPVSSLORCFOPKB-UHFFFAOYSA-N 0 0 197.282 0.208 10 0 ACAERN C[C@H]1C[C@H](C(=O)NN2CCCC2)CO1 854326492 583235390 /nfs/dbraw/zinc/23/53/90/583235390.db2.gz IUCGLZGQOWYGIR-IUCAKERBSA-N 0 0 198.266 0.538 10 0 ACAERN O=C(NN1CCCC1)c1ccncn1 854327421 583235400 /nfs/dbraw/zinc/23/54/00/583235400.db2.gz YPIGFLCMFZJVHY-UHFFFAOYSA-N 0 0 192.222 0.217 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)NN2CCCC2)CO1 854326494 583235422 /nfs/dbraw/zinc/23/54/22/583235422.db2.gz IUCGLZGQOWYGIR-RKDXNWHRSA-N 0 0 198.266 0.538 10 0 ACAERN CS/C=C/C(=O)NN1CCCC1 854328102 583235443 /nfs/dbraw/zinc/23/54/43/583235443.db2.gz MFIWATWYDTVNFK-QPJJXVBHSA-N 0 0 186.280 0.990 10 0 ACAERN O=C(NN1CCCC1)C1(O)CCC1 854326886 583235468 /nfs/dbraw/zinc/23/54/68/583235468.db2.gz PHZKGNQPAGOTDP-UHFFFAOYSA-N 0 0 184.239 0.028 10 0 ACAERN Cc1c[nH]nc1C(=O)NN1CCCC1 854325760 583235523 /nfs/dbraw/zinc/23/55/23/583235523.db2.gz ADTFDYVDOYQEMM-UHFFFAOYSA-N 0 0 194.238 0.459 10 0 ACAERN O=C(NN1CCCC1)c1cc[nH]c1 854328426 583235556 /nfs/dbraw/zinc/23/55/56/583235556.db2.gz ZPHHUPUCXQSWEX-UHFFFAOYSA-N 0 0 179.223 0.755 10 0 ACAERN CC1(C)COCN1C(=O)c1cnco1 854327573 583235624 /nfs/dbraw/zinc/23/56/24/583235624.db2.gz QINVZHCTEFQHDN-UHFFFAOYSA-N 0 0 196.206 0.883 10 0 ACAERN C[C@]1(C(=O)NN2CCCC2)CCOC1 854327326 583235661 /nfs/dbraw/zinc/23/56/61/583235661.db2.gz WSGLHLSLGHRRQJ-JTQLQIEISA-N 0 0 198.266 0.540 10 0 ACAERN CC1(C)COCN1C(=O)C1=COCC1 854326796 583235671 /nfs/dbraw/zinc/23/56/71/583235671.db2.gz XRICPVONTOMMOP-UHFFFAOYSA-N 0 0 197.234 0.886 10 0 ACAERN CS/C=C\C(=O)NN1CCCC1 854328101 583235710 /nfs/dbraw/zinc/23/57/10/583235710.db2.gz MFIWATWYDTVNFK-DAXSKMNVSA-N 0 0 186.280 0.990 10 0 ACAERN C[C@@]1(C(=O)NN2CCCC2)CCOC1 854327327 583235717 /nfs/dbraw/zinc/23/57/17/583235717.db2.gz WSGLHLSLGHRRQJ-SNVBAGLBSA-N 0 0 198.266 0.540 10 0 ACAERN C[C@](O)(C(=O)NN1CCCC1)C1CC1 854326138 583235732 /nfs/dbraw/zinc/23/57/32/583235732.db2.gz GZCHIDUWTANZOO-SNVBAGLBSA-N 0 0 198.266 0.274 10 0 ACAERN O=C(O[C@H]1CNOC1)[C@@H]1C[C@@H]2C[C@@H]2C1 854414463 583235735 /nfs/dbraw/zinc/23/57/35/583235735.db2.gz VCKBEOHZKQTQSM-KDXUFGMBSA-N 0 0 197.234 0.479 10 0 ACAERN Cn1ccc(C(=O)NN2CCCC2)n1 854327962 583235741 /nfs/dbraw/zinc/23/57/41/583235741.db2.gz HHRCGCWUVCCCAU-UHFFFAOYSA-N 0 0 194.238 0.161 10 0 ACAERN O=C(Cc1ccon1)NN1CCCC1 854327905 583235746 /nfs/dbraw/zinc/23/57/46/583235746.db2.gz FCNPJMLKYRUDEG-UHFFFAOYSA-N 0 0 195.222 0.344 10 0 ACAERN CCO/C=C/C(=O)NN1CCCC1 854325809 583235774 /nfs/dbraw/zinc/23/57/74/583235774.db2.gz CGOBISOOFOWAEM-VMPITWQZSA-N 0 0 184.239 0.664 10 0 ACAERN O=C(NN1CCCC1)[C@@H]1CC12CC2 854326590 583235782 /nfs/dbraw/zinc/23/57/82/583235782.db2.gz XXYNMCUCQCWXQF-QMMMGPOBSA-N 0 0 180.251 0.914 10 0 ACAERN O=C(NN1CCCC1)c1cnco1 854328219 583235792 /nfs/dbraw/zinc/23/57/92/583235792.db2.gz QPAQZEGNNUSEFE-UHFFFAOYSA-N 0 0 181.195 0.415 10 0 ACAERN C[C@@](O)(C(=O)NN1CCCC1)C1CC1 854326136 583235810 /nfs/dbraw/zinc/23/58/10/583235810.db2.gz GZCHIDUWTANZOO-JTQLQIEISA-N 0 0 198.266 0.274 10 0 ACAERN O=C(NN1CCCC1)[C@H]1CC1(F)F 854327553 583235826 /nfs/dbraw/zinc/23/58/26/583235826.db2.gz PQYNHNRZAKCOCS-ZCFIWIBFSA-N 0 0 190.193 0.769 10 0 ACAERN O=C(NN1CCCC1)[C@H]1CC12CC2 854326587 583235829 /nfs/dbraw/zinc/23/58/29/583235829.db2.gz XXYNMCUCQCWXQF-MRVPVSSYSA-N 0 0 180.251 0.914 10 0 ACAERN CC1(C)CC[C@@H]1C(=O)O[C@H]1CNOC1 854414679 583235839 /nfs/dbraw/zinc/23/58/39/583235839.db2.gz XNWJJJHOXGPBSI-JGVFFNPUSA-N 0 0 199.250 0.869 10 0 ACAERN C[C@H]1C[C@@H](C(=O)NN2CCCC2)CO1 854326491 583235864 /nfs/dbraw/zinc/23/58/64/583235864.db2.gz IUCGLZGQOWYGIR-DTWKUNHWSA-N 0 0 198.266 0.538 10 0 ACAERN Cc1ncoc1C(=O)NN1CCCC1 854328371 583235884 /nfs/dbraw/zinc/23/58/84/583235884.db2.gz XMKCDUOIMGDIFF-UHFFFAOYSA-N 0 0 195.222 0.724 10 0 ACAERN COC/C(C)=C\C(=O)NN1CCCC1 854329804 583235904 /nfs/dbraw/zinc/23/59/04/583235904.db2.gz CXEMKWCNBQMWHB-CLFYSBASSA-N 0 0 198.266 0.706 10 0 ACAERN CCC(F)(F)C(=O)O[C@H]1CNOC1 854412627 583235918 /nfs/dbraw/zinc/23/59/18/583235918.db2.gz CBYQHMMTLGCJRJ-YFKPBYRVSA-N 0 0 195.165 0.478 10 0 ACAERN C[C@@H]1OCC[C@H]1C(=O)NN1CCCC1 854328265 583235923 /nfs/dbraw/zinc/23/59/23/583235923.db2.gz SKJMVNVJDRPRLP-DTWKUNHWSA-N 0 0 198.266 0.538 10 0 ACAERN CC(C)(C)C(=O)C(=O)NN1CCCC1 854328119 583235927 /nfs/dbraw/zinc/23/59/27/583235927.db2.gz MVSCAOCBVAVDSY-UHFFFAOYSA-N 0 0 198.266 0.729 10 0 ACAERN C[C@H]1OCC[C@@H]1C(=O)NN1CCCC1 854328264 583235938 /nfs/dbraw/zinc/23/59/38/583235938.db2.gz SKJMVNVJDRPRLP-BDAKNGLRSA-N 0 0 198.266 0.538 10 0 ACAERN O=C(NN1CCCC1)c1cnc[nH]1 854328428 583235945 /nfs/dbraw/zinc/23/59/45/583235945.db2.gz ZTUOTBTZBYNIHY-UHFFFAOYSA-N 0 0 180.211 0.150 10 0 ACAERN O=C(NN1CCCC1)c1cocn1 854328104 583235952 /nfs/dbraw/zinc/23/59/52/583235952.db2.gz MHOMBCAYQHMMIR-UHFFFAOYSA-N 0 0 181.195 0.415 10 0 ACAERN C[C@@H]1OCC[C@@H]1C(=O)NN1CCCC1 854328266 583235954 /nfs/dbraw/zinc/23/59/54/583235954.db2.gz SKJMVNVJDRPRLP-IUCAKERBSA-N 0 0 198.266 0.538 10 0 ACAERN COCC1(C(=O)NN2CCCC2)CC1 854327344 583235969 /nfs/dbraw/zinc/23/59/69/583235969.db2.gz 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/nfs/dbraw/zinc/23/60/62/583236062.db2.gz SKJMVNVJDRPRLP-RKDXNWHRSA-N 0 0 198.266 0.538 10 0 ACAERN CC1=NO[C@@H](C(=O)N[C@@H]2C[C@H]2C)C1 854396604 583236072 /nfs/dbraw/zinc/23/60/72/583236072.db2.gz HLYVGUBLGQMNEL-LPBLVHEISA-N 0 0 182.223 0.676 10 0 ACAERN O=C1CC(C(=O)NN2CCCC2)C1 854327835 583236093 /nfs/dbraw/zinc/23/60/93/583236093.db2.gz BGAHWWDIZMGDCI-UHFFFAOYSA-N 0 0 182.223 0.093 10 0 ACAERN COC/C=C\C(=O)N1COCC1(C)C 854326968 583236107 /nfs/dbraw/zinc/23/61/07/583236107.db2.gz FNAJXWKTAMXVHX-PLNGDYQASA-N 0 0 199.250 0.784 10 0 ACAERN CC(C)[C@@H](O)C(=O)NN1CCCC1 854327074 583236122 /nfs/dbraw/zinc/23/61/22/583236122.db2.gz QMGNRKLGTSTUJZ-MRVPVSSYSA-N 0 0 186.255 0.130 10 0 ACAERN CC(C)(F)C(=O)NN1CCCC1 854328309 583236131 /nfs/dbraw/zinc/23/61/31/583236131.db2.gz UWHSNZJKXKGVOP-UHFFFAOYSA-N 0 0 174.219 0.862 10 0 ACAERN CCO/C=C\C(=O)NN1CCCC1 854325810 583236139 /nfs/dbraw/zinc/23/61/39/583236139.db2.gz CGOBISOOFOWAEM-YVMONPNESA-N 0 0 184.239 0.664 10 0 ACAERN 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583265921 /nfs/dbraw/zinc/26/59/21/583265921.db2.gz KZMOFEJKUQQKRD-KNVOCYPGSA-N 0 0 185.177 0.973 10 0 ACAERN Cc1c(C(=O)NOC(C)C)nnn1C 857522197 583265937 /nfs/dbraw/zinc/26/59/37/583265937.db2.gz DSSBREPBWZEURG-UHFFFAOYSA-N 0 0 198.226 0.193 10 0 ACAERN CCn1ncc(C(=O)NOC(C)C)n1 857522579 583265950 /nfs/dbraw/zinc/26/59/50/583265950.db2.gz LPWAECQBAYNONL-UHFFFAOYSA-N 0 0 198.226 0.368 10 0 ACAERN CC(C)ONC(=O)Cc1cncnc1 857522385 583265974 /nfs/dbraw/zinc/26/59/74/583265974.db2.gz HIZDBHRFISBDML-UHFFFAOYSA-N 0 0 195.222 0.475 10 0 ACAERN CC1(CO)CN(C(=O)C(C)(F)F)C1 857526156 583266006 /nfs/dbraw/zinc/26/60/06/583266006.db2.gz GODQVZIRGXMBAL-UHFFFAOYSA-N 0 0 193.193 0.482 10 0 ACAERN CCCC(=O)N1CC2(CNC(=O)O2)C1 857542528 583266017 /nfs/dbraw/zinc/26/60/17/583266017.db2.gz MTYODKVHVAYUMZ-UHFFFAOYSA-N 0 0 198.222 0.107 10 0 ACAERN O=c1c2cnccc2ccn1CCO 115361992 583266038 /nfs/dbraw/zinc/26/60/38/583266038.db2.gz CAPUDEZDTDBHKP-UHFFFAOYSA-N 0 0 190.202 0.389 10 0 ACAERN O=C(c1nc[nH]n1)N1CC[C@@H]1C1CC1 857521168 583266056 /nfs/dbraw/zinc/26/60/56/583266056.db2.gz ALDDNWYWNLGXJZ-SSDOTTSWSA-N 0 0 192.222 0.429 10 0 ACAERN C/C=C/C(=O)N[C@H]1Cc2cncn2C1 857893307 583266341 /nfs/dbraw/zinc/26/63/41/583266341.db2.gz YEUJDGDAAMSNMS-SGJFDWMWSA-N 0 0 191.234 0.500 10 0 ACAERN C/C=C\C(=O)N[C@@H]1Cc2cncn2C1 857893309 583266401 /nfs/dbraw/zinc/26/64/01/583266401.db2.gz YEUJDGDAAMSNMS-YAJNLLPGSA-N 0 0 191.234 0.500 10 0 ACAERN C[C@H]1CCc2nc(C(N)=O)cn2C1 857900751 583266406 /nfs/dbraw/zinc/26/64/06/583266406.db2.gz GVKOJHSWYGDOIL-LURJTMIESA-N 0 0 179.223 0.564 10 0 ACAERN C/C=C/C(=O)N[C@@H]1Cc2cncn2C1 857893308 583266436 /nfs/dbraw/zinc/26/64/36/583266436.db2.gz YEUJDGDAAMSNMS-UFUPEUMYSA-N 0 0 191.234 0.500 10 0 ACAERN C[C@@H]1CCc2nc(C(N)=O)cn2C1 857900754 583266748 /nfs/dbraw/zinc/26/67/48/583266748.db2.gz GVKOJHSWYGDOIL-ZCFIWIBFSA-N 0 0 179.223 0.564 10 0 ACAERN C/C=C\C(=O)N[C@H]1Cc2cncn2C1 857893306 583266878 /nfs/dbraw/zinc/26/68/78/583266878.db2.gz YEUJDGDAAMSNMS-KZUAUGPASA-N 0 0 191.234 0.500 10 0 ACAERN O=C(N[C@@H]1CCn2cncc21)C1CC1 857989556 583266923 /nfs/dbraw/zinc/26/69/23/583266923.db2.gz IVNDHZYDOGAJHY-MRVPVSSYSA-N 0 0 191.234 0.854 10 0 ACAERN CCONC(=O)C12CC(C1)C2 858262297 583268101 /nfs/dbraw/zinc/26/81/01/583268101.db2.gz KGMHKSFEOKONBP-UHFFFAOYSA-N 0 0 155.197 0.854 10 0 ACAERN O=C(CO)N1CCc2nc(F)ccc21 857896418 583266935 /nfs/dbraw/zinc/26/69/35/583266935.db2.gz RCERPQQZRBYWCZ-UHFFFAOYSA-N 0 0 196.181 0.102 10 0 ACAERN CNC(=O)c1cn2c(n1)CC[C@@H](C)C2 857908688 583266937 /nfs/dbraw/zinc/26/69/37/583266937.db2.gz HYTMTYBVSIDQAX-SSDOTTSWSA-N 0 0 193.250 0.825 10 0 ACAERN O=C(N1CCn2ccnc21)C1(F)CC1 857903572 583266957 /nfs/dbraw/zinc/26/69/57/583266957.db2.gz IURCQVKENKFDON-UHFFFAOYSA-N 0 0 195.197 0.732 10 0 ACAERN CON(C)C(=O)C1(C)CCOCC1 115676092 583267006 /nfs/dbraw/zinc/26/70/06/583267006.db2.gz BTJDHVMYDIBEQZ-UHFFFAOYSA-N 0 0 187.239 0.823 10 0 ACAERN CNC(=O)c1cn2c(n1)CC[C@H](C)C2 857908689 583267027 /nfs/dbraw/zinc/26/70/27/583267027.db2.gz HYTMTYBVSIDQAX-ZETCQYMHSA-N 0 0 193.250 0.825 10 0 ACAERN COC(=O)C[C@@H](C)OC(C)=O 12153971 583267048 /nfs/dbraw/zinc/26/70/48/583267048.db2.gz GSQSJDKJUCRGGT-RXMQYKEDSA-N 0 0 160.169 0.501 10 0 ACAERN O=C(C1=CCC1)N1CCn2ccnc21 857907733 583267253 /nfs/dbraw/zinc/26/72/53/583267253.db2.gz RTJRQZMPLSVZPR-UHFFFAOYSA-N 0 0 189.218 0.950 10 0 ACAERN CSCC(=O)N1CCn2ccnc21 857918412 583267376 /nfs/dbraw/zinc/26/73/76/583267376.db2.gz RUFNBNIDZBILEP-UHFFFAOYSA-N 0 0 197.263 0.593 10 0 ACAERN CCC(=O)N[C@@H]1CCn2cncc21 857988541 583267612 /nfs/dbraw/zinc/26/76/12/583267612.db2.gz ACHUKWUMILDTHM-SSDOTTSWSA-N 0 0 179.223 0.854 10 0 ACAERN O=C(N[C@H]1CCn2cncc21)C1CC1 857989558 583267623 /nfs/dbraw/zinc/26/76/23/583267623.db2.gz IVNDHZYDOGAJHY-QMMMGPOBSA-N 0 0 191.234 0.854 10 0 ACAERN CON(C)C(=O)Cn1nccc1C 858260177 583268071 /nfs/dbraw/zinc/26/80/71/583268071.db2.gz CNEBBCHDMNGYPK-UHFFFAOYSA-N 0 0 183.211 0.211 10 0 ACAERN COc1nc(C(=O)N(C)OC)co1 858261175 583268150 /nfs/dbraw/zinc/26/81/50/583268150.db2.gz XLORYCWGIIQTTD-UHFFFAOYSA-N 0 0 186.167 0.317 10 0 ACAERN CNc1cnc(C(=O)N(C)OC)cn1 858260785 583268336 /nfs/dbraw/zinc/26/83/36/583268336.db2.gz PCEJSBMZQWXMFW-UHFFFAOYSA-N 0 0 196.210 0.152 10 0 ACAERN CCO[C@@H](C(=O)N(C)OC)C1CC1 858260310 583268370 /nfs/dbraw/zinc/26/83/70/583268370.db2.gz DYEKFNPMKWEQOG-MRVPVSSYSA-N 0 0 187.239 0.821 10 0 ACAERN CCO[C@H](C(=O)N(C)OC)C1CC1 858260311 583268387 /nfs/dbraw/zinc/26/83/87/583268387.db2.gz DYEKFNPMKWEQOG-QMMMGPOBSA-N 0 0 187.239 0.821 10 0 ACAERN COc1cc(COCC(N)=O)ccn1 858138105 583268470 /nfs/dbraw/zinc/26/84/70/583268470.db2.gz OINSWYUZCHDIBG-UHFFFAOYSA-N 0 0 196.206 0.092 10 0 ACAERN CCONC(=O)c1cnc(NC)cn1 858262106 583268630 /nfs/dbraw/zinc/26/86/30/583268630.db2.gz HOYPORLIZDWRNI-UHFFFAOYSA-N 0 0 196.210 0.200 10 0 ACAERN CON(C)C(=O)C12CC(C1)C2 858260209 583268689 /nfs/dbraw/zinc/26/86/89/583268689.db2.gz DSDPYGIJIVEPMV-UHFFFAOYSA-N 0 0 155.197 0.806 10 0 ACAERN CCONC(=O)c1coc(OC)n1 858262212 583268815 /nfs/dbraw/zinc/26/88/15/583268815.db2.gz JBVZCZRYRBEUCL-UHFFFAOYSA-N 0 0 186.167 0.365 10 0 ACAERN CCc1[nH]nc(Cl)c1C(=O)NC 858289260 583268891 /nfs/dbraw/zinc/26/88/91/583268891.db2.gz DJOAEPKPOITNFD-UHFFFAOYSA-N 0 0 187.630 0.985 10 0 ACAERN CCc1[nH]nc(Cl)c1C(N)=O 858138295 583268917 /nfs/dbraw/zinc/26/89/17/583268917.db2.gz VXPHIVDMEUQROV-UHFFFAOYSA-N 0 0 173.603 0.724 10 0 ACAERN CNC(=O)c1[nH]c(C)c(C=O)c1C 858289168 583268978 /nfs/dbraw/zinc/26/89/78/583268978.db2.gz DFTGMYXUBBCCEN-UHFFFAOYSA-N 0 0 180.207 0.804 10 0 ACAERN CON(C)C(=O)COCC(F)F 858260951 583269011 /nfs/dbraw/zinc/26/90/11/583269011.db2.gz SDARHCDJIKFWJG-UHFFFAOYSA-N 0 0 183.154 0.288 10 0 ACAERN COCCOC(=O)[C@@H](C)SC 200174910 583269595 /nfs/dbraw/zinc/26/95/95/583269595.db2.gz VKJZMDAMOYCLJA-ZCFIWIBFSA-N 0 0 178.253 0.928 10 0 ACAERN CONC(=O)C12CC(C1)C2 858301161 583269636 /nfs/dbraw/zinc/26/96/36/583269636.db2.gz YSPCAODRBSFZIV-UHFFFAOYSA-N 0 0 141.170 0.464 10 0 ACAERN CON(C)c1nccnc1F 858316051 583269651 /nfs/dbraw/zinc/26/96/51/583269651.db2.gz IJLMSPJPROMCPH-UHFFFAOYSA-N 0 0 157.148 0.613 10 0 ACAERN O=C(OCCN1CCOCC1)C1CC1 116010798 583269654 /nfs/dbraw/zinc/26/96/54/583269654.db2.gz CIIAULPBUWPDFS-UHFFFAOYSA-N 0 0 199.250 0.272 10 0 ACAERN C/C=C/CNC(=O)NOCCOC 858406577 583269749 /nfs/dbraw/zinc/26/97/49/583269749.db2.gz OOIPFVAJECFRDG-ONEGZZNKSA-N 0 0 188.227 0.440 10 0 ACAERN C/C=C\CNCc1cnn(CC)n1 858291435 583269855 /nfs/dbraw/zinc/26/98/55/583269855.db2.gz YVRWARWXWHTPCG-HYXAFXHYSA-N 0 0 180.255 0.964 10 0 ACAERN COCCOC(=O)[C@H](C)SC 200174879 583269867 /nfs/dbraw/zinc/26/98/67/583269867.db2.gz VKJZMDAMOYCLJA-LURJTMIESA-N 0 0 178.253 0.928 10 0 ACAERN C/C=C/CNCc1cnn(CC)n1 858291434 583270094 /nfs/dbraw/zinc/27/00/94/583270094.db2.gz YVRWARWXWHTPCG-HWKANZROSA-N 0 0 180.255 0.964 10 0 ACAERN COC(=O)CN(C)c1nccnc1F 858339498 583270105 /nfs/dbraw/zinc/27/01/05/583270105.db2.gz ZXGUKDOSEGCQOP-UHFFFAOYSA-N 0 0 199.185 0.225 10 0 ACAERN O=C1CCN(c2nccnc2F)CC1 858339282 583270110 /nfs/dbraw/zinc/27/01/10/583270110.db2.gz VJSZUDAOXXENSB-UHFFFAOYSA-N 0 0 195.197 0.785 10 0 ACAERN C/C=C\CNC(=O)NOCCOC 858406576 583270119 /nfs/dbraw/zinc/27/01/19/583270119.db2.gz OOIPFVAJECFRDG-ARJAWSKDSA-N 0 0 188.227 0.440 10 0 ACAERN CN(c1nccnc1F)C1CC(O)C1 858480934 583270728 /nfs/dbraw/zinc/27/07/28/583270728.db2.gz FQWXYKZNTSSXGJ-UHFFFAOYSA-N 0 0 197.213 0.575 10 0 ACAERN Fc1nccnc1N1CCCO1 858478108 583270764 /nfs/dbraw/zinc/27/07/64/583270764.db2.gz OPOCFHLXPVVBNH-UHFFFAOYSA-N 0 0 169.159 0.757 10 0 ACAERN Fc1nccnc1N[C@@H]1[C@H]2COC[C@H]21 858522954 583270884 /nfs/dbraw/zinc/27/08/84/583270884.db2.gz IEZRTYWBZZJONC-ZMONIFLSSA-N 0 0 195.197 0.672 10 0 ACAERN Fc1nccnc1N1CC(F)C1 858480454 583270897 /nfs/dbraw/zinc/27/08/97/583270897.db2.gz UQYVNGPTXWPRRG-UHFFFAOYSA-N 0 0 171.150 0.774 10 0 ACAERN Fc1nccnc1N1CCO[C@H]2C[C@H]21 858552831 583271250 /nfs/dbraw/zinc/27/12/50/583271250.db2.gz VSVAZTMWTUIZLT-RQJHMYQMSA-N 0 0 195.197 0.593 10 0 ACAERN OC[C@H](Nc1nccnc1F)C1CC1 858412518 583271382 /nfs/dbraw/zinc/27/13/82/583271382.db2.gz MOKOAWGIZDTCCD-ZETCQYMHSA-N 0 0 197.213 0.799 10 0 ACAERN OCCC1CN(c2nccnc2F)C1 858467297 583271420 /nfs/dbraw/zinc/27/14/20/583271420.db2.gz SNTWCJQYFHDKRH-UHFFFAOYSA-N 0 0 197.213 0.434 10 0 ACAERN OC[C@@H](Nc1nccnc1F)C1CC1 858412517 583271568 /nfs/dbraw/zinc/27/15/68/583271568.db2.gz MOKOAWGIZDTCCD-SSDOTTSWSA-N 0 0 197.213 0.799 10 0 ACAERN C[C@]1(O)C[C@@H](Nc2nccnc2F)C1 858572372 583271778 /nfs/dbraw/zinc/27/17/78/583271778.db2.gz NOZMEVNURANWQP-KZCWHLCOSA-N 0 0 197.213 0.941 10 0 ACAERN Fc1nccnc1N1CCCCN1 858544182 583271861 /nfs/dbraw/zinc/27/18/61/583271861.db2.gz QYPGBIWPAWEHBO-UHFFFAOYSA-N 0 0 182.202 0.721 10 0 ACAERN C[C@@H]1[C@H](O)CCN1c1nccnc1F 858563841 583271909 /nfs/dbraw/zinc/27/19/09/583271909.db2.gz XKPULMGBSQBORT-RNFRBKRXSA-N 0 0 197.213 0.575 10 0 ACAERN OCCC1(Nc2nccnc2F)CC1 858554399 583271914 /nfs/dbraw/zinc/27/19/14/583271914.db2.gz HFHQQWFTPSMWRQ-UHFFFAOYSA-N 0 0 197.213 0.943 10 0 ACAERN C[C@H](CCO)N(C)c1nccnc1F 858609187 583271919 /nfs/dbraw/zinc/27/19/19/583271919.db2.gz SQJGQHZRIAQCEC-SSDOTTSWSA-N 0 0 199.229 0.823 10 0 ACAERN COC[C@@H]1CCN1c1nccnc1F 858554736 583271942 /nfs/dbraw/zinc/27/19/42/583271942.db2.gz MOTGOSAYGIYKPK-ZETCQYMHSA-N 0 0 197.213 0.841 10 0 ACAERN CCc1noc([C@@H]2COC(=O)N2)n1 858651554 583271945 /nfs/dbraw/zinc/27/19/45/583271945.db2.gz NGSOKVKYLCKEGD-BYPYZUCNSA-N 0 0 183.167 0.413 10 0 ACAERN O[C@@H]1CC[C@H]1Nc1nccnc1F 858584219 583271977 /nfs/dbraw/zinc/27/19/77/583271977.db2.gz QBQWCSDIDACBJW-PHDIDXHHSA-N 0 0 183.186 0.551 10 0 ACAERN C[C@@H](O)C1(Nc2nccnc2F)CC1 858633207 583272029 /nfs/dbraw/zinc/27/20/29/583272029.db2.gz OKKMCOXDKSHMCR-ZCFIWIBFSA-N 0 0 197.213 0.941 10 0 ACAERN CCN(c1nccnc1F)[C@H](C)CO 858553903 583272054 /nfs/dbraw/zinc/27/20/54/583272054.db2.gz ZWYSNWKWJUNYOO-SSDOTTSWSA-N 0 0 199.229 0.823 10 0 ACAERN C[C@H](O)C1(Nc2nccnc2F)CC1 858633205 583272095 /nfs/dbraw/zinc/27/20/95/583272095.db2.gz OKKMCOXDKSHMCR-LURJTMIESA-N 0 0 197.213 0.941 10 0 ACAERN Fc1nccnc1NC[C@H]1COCO1 858569095 583272099 /nfs/dbraw/zinc/27/20/99/583272099.db2.gz ZCNLQKQDAPKWEC-LURJTMIESA-N 0 0 199.185 0.401 10 0 ACAERN Fc1nccnc1N1CC=CC1 858568564 583272196 /nfs/dbraw/zinc/27/21/96/583272196.db2.gz OOGHOVSXWNUCMI-UHFFFAOYSA-N 0 0 165.171 0.992 10 0 ACAERN Fc1nccnc1NC[C@@H]1COCO1 858569096 583272211 /nfs/dbraw/zinc/27/22/11/583272211.db2.gz ZCNLQKQDAPKWEC-ZCFIWIBFSA-N 0 0 199.185 0.401 10 0 ACAERN O[C@H]1C[C@H](Nc2nccnc2F)C1 858635692 583272268 /nfs/dbraw/zinc/27/22/68/583272268.db2.gz PMPNLIDCEIEYLO-IZLXSQMJSA-N 0 0 183.186 0.551 10 0 ACAERN O[C@H]1C[C@@H](Nc2nccnc2F)C1 858564561 583272337 /nfs/dbraw/zinc/27/23/37/583272337.db2.gz PMPNLIDCEIEYLO-OLQVQODUSA-N 0 0 183.186 0.551 10 0 ACAERN COC[C@H]1CCN1c1nccnc1F 858554734 583272359 /nfs/dbraw/zinc/27/23/59/583272359.db2.gz MOTGOSAYGIYKPK-SSDOTTSWSA-N 0 0 197.213 0.841 10 0 ACAERN Fc1nccnc1N1CCO[C@@H]2C[C@@H]21 858552829 583272497 /nfs/dbraw/zinc/27/24/97/583272497.db2.gz VSVAZTMWTUIZLT-NKWVEPMBSA-N 0 0 195.197 0.593 10 0 ACAERN O=C1C[C@H](Nc2nccnc2F)CO1 858551203 583272509 /nfs/dbraw/zinc/27/25/09/583272509.db2.gz XCHDQJPRAVPRKS-YFKPBYRVSA-N 0 0 197.169 0.343 10 0 ACAERN CON(C)C(=O)COC(C)(C)C 116198617 583272538 /nfs/dbraw/zinc/27/25/38/583272538.db2.gz ATVGLPXECJLJBZ-UHFFFAOYSA-N 0 0 175.228 0.821 10 0 ACAERN CC(C)c1noc([C@@H]2COC(=O)N2)n1 858647242 583272566 /nfs/dbraw/zinc/27/25/66/583272566.db2.gz JYVMPZPJUMEKCS-YFKPBYRVSA-N 0 0 197.194 0.974 10 0 ACAERN C[C@@H](CCO)N(C)c1nccnc1F 858609188 583272615 /nfs/dbraw/zinc/27/26/15/583272615.db2.gz SQJGQHZRIAQCEC-ZETCQYMHSA-N 0 0 199.229 0.823 10 0 ACAERN O=C1N[C@H](c2nc(C3CC3)no2)CO1 858659451 583272628 /nfs/dbraw/zinc/27/26/28/583272628.db2.gz MCWIPKVTXQQAHW-YFKPBYRVSA-N 0 0 195.178 0.728 10 0 ACAERN CCN(c1nccnc1F)[C@@H](C)CO 858556334 583272682 /nfs/dbraw/zinc/27/26/82/583272682.db2.gz ZWYSNWKWJUNYOO-ZETCQYMHSA-N 0 0 199.229 0.823 10 0 ACAERN CC1(CO)CN(c2nccnc2F)C1 858563310 583272700 /nfs/dbraw/zinc/27/27/00/583272700.db2.gz WSZFNOXFETYIIH-UHFFFAOYSA-N 0 0 197.213 0.434 10 0 ACAERN Fc1nccnc1N1CCC12COC2 858562570 583272705 /nfs/dbraw/zinc/27/27/05/583272705.db2.gz LCGKQIRSSBKNOM-UHFFFAOYSA-N 0 0 195.197 0.595 10 0 ACAERN Fc1cnc(NCC2COC2)cn1 858814610 583273037 /nfs/dbraw/zinc/27/30/37/583273037.db2.gz WRWGZSOKVZMRTL-UHFFFAOYSA-N 0 0 183.186 0.674 10 0 ACAERN CCC(F)(F)CNC(=O)NOC 858801145 583273353 /nfs/dbraw/zinc/27/33/53/583273353.db2.gz ANKJSPVVJJXSJU-UHFFFAOYSA-N 0 0 182.170 0.892 10 0 ACAERN Fc1nccnc1NCC1COC1 858814764 583273463 /nfs/dbraw/zinc/27/34/63/583273463.db2.gz ZAFRBVVXXAARFM-UHFFFAOYSA-N 0 0 183.186 0.674 10 0 ACAERN Fc1cc(NCC2COC2)ncn1 858814251 583273489 /nfs/dbraw/zinc/27/34/89/583273489.db2.gz PKCVWONAJCSCQY-UHFFFAOYSA-N 0 0 183.186 0.674 10 0 ACAERN C/C=C\CNC(=O)NOC 858888405 583274068 /nfs/dbraw/zinc/27/40/68/583274068.db2.gz BJLWXZOOBXVPGS-ARJAWSKDSA-N 0 0 144.174 0.423 10 0 ACAERN C/C=C/CNC(=O)NOC 858888407 583274116 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179.179 0.610 10 0 ACAERN CC1(NC(=O)CCF)COC1 864057210 583314605 /nfs/dbraw/zinc/31/46/05/583314605.db2.gz HWPCTVYVNXNSLQ-UHFFFAOYSA-N 0 0 161.176 0.251 10 0 ACAERN CNc1nnc([C@H]2CCCO2)o1 863982257 583314653 /nfs/dbraw/zinc/31/46/53/583314653.db2.gz YDMPXBHEJNIHDX-RXMQYKEDSA-N 0 0 169.184 0.963 10 0 ACAERN CNc1nnc(-c2nnn(C)c2C)o1 863981400 583314714 /nfs/dbraw/zinc/31/47/14/583314714.db2.gz BTDNXAQXBPVQDO-UHFFFAOYSA-N 0 0 194.198 0.215 10 0 ACAERN C[C@H](O)C1(NC(=O)CCF)CC1 864071230 583314759 /nfs/dbraw/zinc/31/47/59/583314759.db2.gz HFQCNUQUKMCWRH-LURJTMIESA-N 0 0 175.203 0.376 10 0 ACAERN O=C(CCF)N1CC2(CCCO2)C1 864069716 583314796 /nfs/dbraw/zinc/31/47/96/583314796.db2.gz HAIZADLZFZMKFC-UHFFFAOYSA-N 0 0 187.214 0.737 10 0 ACAERN C[C@@H](O)C1(NC(=O)CCF)CC1 864071231 583314808 /nfs/dbraw/zinc/31/48/08/583314808.db2.gz HFQCNUQUKMCWRH-ZCFIWIBFSA-N 0 0 175.203 0.376 10 0 ACAERN C[C@H](NC(=O)CCF)C1(CO)CC1 864069267 583315033 /nfs/dbraw/zinc/31/50/33/583315033.db2.gz 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/nfs/dbraw/zinc/31/56/66/583315666.db2.gz OUHFTSDBXXLERD-UHFFFAOYSA-N 0 0 192.259 0.618 10 0 ACAERN C/C=C\[C@@H](O)C(=O)N[C@@H]1C[C@]1(C)OC 864073313 583315671 /nfs/dbraw/zinc/31/56/71/583315671.db2.gz UNNXDAGEXOQJFE-FZBVJJAKSA-N 0 0 199.250 0.217 10 0 ACAERN O=c1ccn(C2CC2)[nH]1 204620223 583315677 /nfs/dbraw/zinc/31/56/77/583315677.db2.gz RRRGNVGMNLADPD-UHFFFAOYSA-N 0 0 124.143 0.511 10 0 ACAERN CO[C@H]1C[C@@H](CNC(=O)CCF)C1 864078510 583315710 /nfs/dbraw/zinc/31/57/10/583315710.db2.gz KKZPLUJLAGYBJK-OCAPTIKFSA-N 0 0 189.230 0.887 10 0 ACAERN C/C=C\[C@@H](O)C(=O)N[C@H]1C[C@H](OC)C1 864078658 583315759 /nfs/dbraw/zinc/31/57/59/583315759.db2.gz YYBQJSUQUJGSBT-IMIXJCGMSA-N 0 0 199.250 0.217 10 0 ACAERN O=C(NCC1CSC1)N1CCC1 864255644 583315818 /nfs/dbraw/zinc/31/58/18/583315818.db2.gz PDQQYPRENUTXBM-UHFFFAOYSA-N 0 0 186.280 0.765 10 0 ACAERN CNC(=O)N[C@@H]1C[C@H]1C1CCOCC1 864248540 583315825 /nfs/dbraw/zinc/31/58/25/583315825.db2.gz WXBWYBZMBWOLBZ-DTWKUNHWSA-N 0 0 198.266 0.731 10 0 ACAERN Fc1ccc(NCC2COC2)nn1 864092073 583315894 /nfs/dbraw/zinc/31/58/94/583315894.db2.gz XNDHSDZPAIQIEQ-UHFFFAOYSA-N 0 0 183.186 0.674 10 0 ACAERN C/C=C\[C@H](O)C(=O)N[C@H]1C[C@H](OC)C1 864078656 583315900 /nfs/dbraw/zinc/31/59/00/583315900.db2.gz YYBQJSUQUJGSBT-HLGYYGQXSA-N 0 0 199.250 0.217 10 0 ACAERN C/C=C/[C@H](O)C(=O)N[C@H]1C[C@H](OC)C1 864078660 583315913 /nfs/dbraw/zinc/31/59/13/583315913.db2.gz YYBQJSUQUJGSBT-YUBFUXFOSA-N 0 0 199.250 0.217 10 0 ACAERN CN(CC1(C)COC1)C(=O)CCF 864073994 583315992 /nfs/dbraw/zinc/31/59/92/583315992.db2.gz VGDIULKBGSNAEV-UHFFFAOYSA-N 0 0 189.230 0.841 10 0 ACAERN C/C=C/[C@H](O)C(=O)N[C@@H]1C[C@]1(C)OC 864073315 583316041 /nfs/dbraw/zinc/31/60/41/583316041.db2.gz UNNXDAGEXOQJFE-XCPMLMSESA-N 0 0 199.250 0.217 10 0 ACAERN C/C=C/[C@@H](O)C(=O)N[C@H]1C[C@H](OC)C1 864078659 583316154 /nfs/dbraw/zinc/31/61/54/583316154.db2.gz YYBQJSUQUJGSBT-LAMWZKMISA-N 0 0 199.250 0.217 10 0 ACAERN C/C=C\[C@H](O)C(=O)N1CC2CC1(C)C2 864073598 583316195 /nfs/dbraw/zinc/31/61/95/583316195.db2.gz WECWSOVQVKAWBF-BXHXMRHGSA-N 0 0 195.262 0.934 10 0 ACAERN C/C=C\[C@H](O)C(=O)N[C@@H]1C[C@]1(C)OC 864073312 583316198 /nfs/dbraw/zinc/31/61/98/583316198.db2.gz UNNXDAGEXOQJFE-DMJCZTRUSA-N 0 0 199.250 0.217 10 0 ACAERN C/C=C/[C@H](O)C(=O)N1CC2CC1(C)C2 864073600 583316269 /nfs/dbraw/zinc/31/62/69/583316269.db2.gz WECWSOVQVKAWBF-HWYNUMGJSA-N 0 0 195.262 0.934 10 0 ACAERN CC(C)CNC(=O)[C@H](O)c1c[nH]cn1 864429817 583316452 /nfs/dbraw/zinc/31/64/52/583316452.db2.gz DAKDMICJSXSYEQ-MRVPVSSYSA-N 0 0 197.238 0.215 10 0 ACAERN CNC(=O)N[C@H](C)c1ccnn1C 864422634 583316461 /nfs/dbraw/zinc/31/64/61/583316461.db2.gz DCMUGZXSWZPBDH-ZCFIWIBFSA-N 0 0 182.227 0.410 10 0 ACAERN O=C1CC[C@H](C(=O)NC2CCCC2)O1 864432565 583316506 /nfs/dbraw/zinc/31/65/06/583316506.db2.gz YPFAMIBDAQVMHX-MRVPVSSYSA-N 0 0 197.234 0.751 10 0 ACAERN CCNC(=O)CCC1(O)CCC1 864417075 583316579 /nfs/dbraw/zinc/31/65/79/583316579.db2.gz CSHOYNZVBBJYIA-UHFFFAOYSA-N 0 0 171.240 0.818 10 0 ACAERN C[C@H](NC(N)=O)c1ccnn1C 864423050 583316639 /nfs/dbraw/zinc/31/66/39/583316639.db2.gz GFIAESQOJABMMZ-YFKPBYRVSA-N 0 0 168.200 0.149 10 0 ACAERN CCNC(=O)[C@@]1(CC)CCNC1=O 864417078 583316720 /nfs/dbraw/zinc/31/67/20/583316720.db2.gz DCFXGUSADJLDOQ-SECBINFHSA-N 0 0 184.239 0.039 10 0 ACAERN NC(=O)NC[C@H]1CCC12CCOCC2 864420519 583316766 /nfs/dbraw/zinc/31/67/66/583316766.db2.gz POWJAFZPRJXQQK-MRVPVSSYSA-N 0 0 198.266 0.862 10 0 ACAERN CNC(=O)N[C@H]1C[C@H](SC)C1 864414726 583316796 /nfs/dbraw/zinc/31/67/96/583316796.db2.gz ORKAZQGCXBWXIJ-IZLXSQMJSA-N 0 0 174.269 0.809 10 0 ACAERN CCNC(=O)c1ncc(OC)cc1F 864417758 583316801 /nfs/dbraw/zinc/31/68/01/583316801.db2.gz RWMBGZORCTXZKM-UHFFFAOYSA-N 0 0 198.197 0.979 10 0 ACAERN C[C@@H](NC(N)=O)c1ccnn1C 864423040 583316813 /nfs/dbraw/zinc/31/68/13/583316813.db2.gz GFIAESQOJABMMZ-RXMQYKEDSA-N 0 0 168.200 0.149 10 0 ACAERN NC(=O)N1CC[C@H]2CSC[C@H]2C1 864422963 583316830 /nfs/dbraw/zinc/31/68/30/583316830.db2.gz PXKSINJPBYRWHV-NKWVEPMBSA-N 0 0 186.280 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583318788 /nfs/dbraw/zinc/31/87/88/583318788.db2.gz HYLGDTQUSIHVDR-IMTBSYHQSA-N 0 0 197.209 0.775 10 0 ACAERN CCO[C@@H]1COCC[C@H]1CC(N)=O 864483828 583318824 /nfs/dbraw/zinc/31/88/24/583318824.db2.gz SHPAOHXDSXKKMQ-JGVFFNPUSA-N 0 0 187.239 0.303 10 0 ACAERN CC(=O)N[C@H](C)c1ccnn1C 864492493 583318862 /nfs/dbraw/zinc/31/88/62/583318862.db2.gz NPIRJVLHEMOXMI-ZCFIWIBFSA-N 0 0 167.212 0.617 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@H](C(N)=O)C1 864482598 583318992 /nfs/dbraw/zinc/31/89/92/583318992.db2.gz COOQXLFQUMJWOT-NKWVEPMBSA-N 0 0 185.223 0.451 10 0 ACAERN CCO[C@H]1COCC[C@@H]1CC(N)=O 864483829 583319024 /nfs/dbraw/zinc/31/90/24/583319024.db2.gz SHPAOHXDSXKKMQ-SFYZADRCSA-N 0 0 187.239 0.303 10 0 ACAERN NC(=O)c1cccn(C2CC2)c1=O 864482451 583319034 /nfs/dbraw/zinc/31/90/34/583319034.db2.gz BNWXBBRWOULWFB-UHFFFAOYSA-N 0 0 178.191 0.282 10 0 ACAERN NC(=O)C[C@H]1Cc2ccccc2O1 864484131 583319077 /nfs/dbraw/zinc/31/90/77/583319077.db2.gz SVFBTGYFUWFPAF-MRVPVSSYSA-N 0 0 177.203 0.866 10 0 ACAERN C[C@H](c1ccccc1F)[C@H](O)C(N)=O 864482833 583319093 /nfs/dbraw/zinc/31/90/93/583319093.db2.gz HYLGDTQUSIHVDR-MUWHJKNJSA-N 0 0 197.209 0.775 10 0 ACAERN NC(=O)c1c[nH]nc1[C@H]1CCCO1 864482424 583319095 /nfs/dbraw/zinc/31/90/95/583319095.db2.gz AYSNGLKYGRSZPJ-ZCFIWIBFSA-N 0 0 181.195 0.360 10 0 ACAERN CCO[C@H]1COCC[C@H]1CC(N)=O 864483830 583319103 /nfs/dbraw/zinc/31/91/03/583319103.db2.gz SHPAOHXDSXKKMQ-YUMQZZPRSA-N 0 0 187.239 0.303 10 0 ACAERN C[C@H](c1ccccc1F)[C@@H](O)C(N)=O 864482831 583319140 /nfs/dbraw/zinc/31/91/40/583319140.db2.gz HYLGDTQUSIHVDR-HZGVNTEJSA-N 0 0 197.209 0.775 10 0 ACAERN CC(=O)N[C@@H](C)c1ccnn1C 864492492 583319160 /nfs/dbraw/zinc/31/91/60/583319160.db2.gz NPIRJVLHEMOXMI-LURJTMIESA-N 0 0 167.212 0.617 10 0 ACAERN NC(=O)C[C@@H]1Cc2ccccc2O1 864484133 583319167 /nfs/dbraw/zinc/31/91/67/583319167.db2.gz SVFBTGYFUWFPAF-QMMMGPOBSA-N 0 0 177.203 0.866 10 0 ACAERN CC(=O)N1C[C@H](O)CC(C)(C)C1 864491794 583319182 /nfs/dbraw/zinc/31/91/82/583319182.db2.gz 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/nfs/dbraw/zinc/32/79/42/583327942.db2.gz GWTSKULOYSZYHO-ARJAWSKDSA-N 0 0 185.223 0.046 10 0 ACAERN FCCNc1ccc(F)nn1 865752081 583328112 /nfs/dbraw/zinc/32/81/12/583328112.db2.gz KGSQUCFZRKRNSX-UHFFFAOYSA-N 0 0 159.139 0.997 10 0 ACAERN COC/C=C/C(=O)N1CC(OC)C1 865743740 583328244 /nfs/dbraw/zinc/32/82/44/583328244.db2.gz GWTSKULOYSZYHO-ONEGZZNKSA-N 0 0 185.223 0.046 10 0 ACAERN COC/C=C/C(=O)NCC1(C)COC1 865775139 583328307 /nfs/dbraw/zinc/32/83/07/583328307.db2.gz KYZQXUQOKQPKDV-ONEGZZNKSA-N 0 0 199.250 0.342 10 0 ACAERN COC(=O)N[C@@H](C)c1cnccn1 867719180 583334111 /nfs/dbraw/zinc/33/41/11/583334111.db2.gz TWPMLYNUHPXXHM-LURJTMIESA-N 0 0 181.195 0.894 10 0 ACAERN COC/C=C\C(=O)NCC1(C)COC1 865775138 583328429 /nfs/dbraw/zinc/32/84/29/583328429.db2.gz KYZQXUQOKQPKDV-ARJAWSKDSA-N 0 0 199.250 0.342 10 0 ACAERN O[C@H]1CN(c2ccccn2)CC[C@H]1O 866225174 583330131 /nfs/dbraw/zinc/33/01/31/583330131.db2.gz QFRIECFDAQWDFW-BDAKNGLRSA-N 0 0 194.234 0.014 10 0 ACAERN CN(CCCCO)c1ccc(F)nn1 865721646 583328549 /nfs/dbraw/zinc/32/85/49/583328549.db2.gz YJUJJBIWCJBBCM-UHFFFAOYSA-N 0 0 199.229 0.824 10 0 ACAERN COCC1CN(c2nccnc2F)C1 865913279 583329145 /nfs/dbraw/zinc/32/91/45/583329145.db2.gz HQXVJXQHWDCIIG-UHFFFAOYSA-N 0 0 197.213 0.698 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1nccc(N)n1 865927352 583329147 /nfs/dbraw/zinc/32/91/47/583329147.db2.gz VIRDHWLXBMJOBY-PHDIDXHHSA-N 0 0 192.222 0.027 10 0 ACAERN C[C@]1(O)C[C@@H](Nc2ccc(F)nn2)C1 865882018 583329186 /nfs/dbraw/zinc/32/91/86/583329186.db2.gz KUFXGPTVAXMLGU-KZCWHLCOSA-N 0 0 197.213 0.941 10 0 ACAERN CC1(CO)CN(c2ccc(F)nn2)C1 865855924 583329197 /nfs/dbraw/zinc/32/91/97/583329197.db2.gz LTLLXXHROSDAQI-UHFFFAOYSA-N 0 0 197.213 0.434 10 0 ACAERN CC1(C)CCN1C(=O)[C@H]1CCC(=O)O1 866003088 583329694 /nfs/dbraw/zinc/32/96/94/583329694.db2.gz FIWJHWISNKCRDL-SSDOTTSWSA-N 0 0 197.234 0.703 10 0 ACAERN Cc1nsc(C(=O)N2CC=CC2)n1 866046484 583329697 /nfs/dbraw/zinc/32/96/97/583329697.db2.gz ZMFDNFQGWDTRJE-UHFFFAOYSA-N 0 0 195.247 0.859 10 0 ACAERN C[C@H](NC(=O)N(C)C)c1ccnn1C 866166926 583329701 /nfs/dbraw/zinc/32/97/01/583329701.db2.gz QDBAZNPWKJTUHF-ZETCQYMHSA-N 0 0 196.254 0.752 10 0 ACAERN C/C=C\C(=O)N1CC(CO)C1 217387907 583329762 /nfs/dbraw/zinc/32/97/62/583329762.db2.gz PZAMFLBLKMXQBX-IHWYPQMZSA-N 0 0 155.197 0.013 10 0 ACAERN C/C=C/C=C\C(=O)N1CC(CO)C1 217387230 583329821 /nfs/dbraw/zinc/32/98/21/583329821.db2.gz YRDKAEVXABEQFU-IAROGAJJSA-N 0 0 181.235 0.569 10 0 ACAERN CNC(=O)C(=O)NCCCCC1CC1 866141421 583329824 /nfs/dbraw/zinc/32/98/24/583329824.db2.gz VDGNHTBFSAAOPA-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN Cn1ccnc1C(=O)NCC(C)(C)F 866030363 583329869 /nfs/dbraw/zinc/32/98/69/583329869.db2.gz WYENPUFOQBRFSX-UHFFFAOYSA-N 0 0 199.229 0.898 10 0 ACAERN C[C@@H](NC(=O)N(C)C)c1ccnn1C 866166925 583329884 /nfs/dbraw/zinc/32/98/84/583329884.db2.gz QDBAZNPWKJTUHF-SSDOTTSWSA-N 0 0 196.254 0.752 10 0 ACAERN CCON(CC)C(=O)c1nccn1C 866186249 583329905 /nfs/dbraw/zinc/32/99/05/583329905.db2.gz XCPNXKIKYGCMBC-UHFFFAOYSA-N 0 0 197.238 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ACAERN CC1(C)C[C@@H]1NC(=O)[C@H]1CCC(=O)O1 868867464 583339668 /nfs/dbraw/zinc/33/96/68/583339668.db2.gz PTJCZSOPQQIWRD-RQJHMYQMSA-N 0 0 197.234 0.607 10 0 ACAERN CC/C=C(\F)C(=O)N[C@@H]1CC[C@H]1O 868965516 583339705 /nfs/dbraw/zinc/33/97/05/583339705.db2.gz VPEBPEPVXCUZMV-NAYHLWOXSA-N 0 0 187.214 0.889 10 0 ACAERN COC/C=C/C(=O)N[C@H]1C[C@@](C)(O)C1 868897402 583339719 /nfs/dbraw/zinc/33/97/19/583339719.db2.gz XGPGYQJCPKPIIH-UFCWDETJSA-N 0 0 199.250 0.219 10 0 ACAERN COC/C=C/C(=O)Nc1nccn1C 868874500 583339747 /nfs/dbraw/zinc/33/97/47/583339747.db2.gz AIHYBOXJWIVHJG-ONEGZZNKSA-N 0 0 195.222 0.561 10 0 ACAERN CONC(=O)NCC(C)(C)F 868837804 583339850 /nfs/dbraw/zinc/33/98/50/583339850.db2.gz LLJGWNAKRKZZPS-UHFFFAOYSA-N 0 0 164.180 0.595 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N[C@H]1CCOC1=O 869098890 583339889 /nfs/dbraw/zinc/33/98/89/583339889.db2.gz ZHCMMVVTGLFXPS-PRJMDXOYSA-N 0 0 197.234 0.464 10 0 ACAERN COC/C=C\C(=O)N[C@H]1C[C@@](C)(O)C1 868897397 583340089 /nfs/dbraw/zinc/34/00/89/583340089.db2.gz XGPGYQJCPKPIIH-IOQFFEOWSA-N 0 0 199.250 0.219 10 0 ACAERN COC/C=C\C(=O)N[C@@H]1CCC[C@H]1O 868834343 583340058 /nfs/dbraw/zinc/34/00/58/583340058.db2.gz CEBYKBVRRCYNKU-UCOPNCLCSA-N 0 0 199.250 0.219 10 0 ACAERN O=C(/C=C\C1CC1)N[C@H]1CCOC1=O 869091654 583340176 /nfs/dbraw/zinc/34/01/76/583340176.db2.gz HBLMOVYHNDEGIB-VEMNSZJBSA-N 0 0 195.218 0.384 10 0 ACAERN CONC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C 868898331 583340187 /nfs/dbraw/zinc/34/01/87/583340187.db2.gz IFJFEBGRZLGZAX-RRKCRQDMSA-N 0 0 188.227 0.413 10 0 ACAERN COC/C=C\C(=O)Nc1nccn1C 868874498 583340193 /nfs/dbraw/zinc/34/01/93/583340193.db2.gz AIHYBOXJWIVHJG-ARJAWSKDSA-N 0 0 195.222 0.561 10 0 ACAERN CC/C=C(/F)C(=O)N[C@@H]1CC[C@H]1O 868965512 583340195 /nfs/dbraw/zinc/34/01/95/583340195.db2.gz VPEBPEPVXCUZMV-DZPDEKMQSA-N 0 0 187.214 0.889 10 0 ACAERN CONC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C 868898328 583340202 /nfs/dbraw/zinc/34/02/02/583340202.db2.gz IFJFEBGRZLGZAX-DSYKOEDSSA-N 0 0 188.227 0.413 10 0 ACAERN O=C1OCC[C@@H]1NC(=O)[C@H]1CC12CC2 869096471 583340222 /nfs/dbraw/zinc/34/02/22/583340222.db2.gz CXYZNPZBDALXGO-RQJHMYQMSA-N 0 0 195.218 0.218 10 0 ACAERN CC1(C)C[C@H]1C(=O)N[C@H]1CCOC1=O 869093651 583340246 /nfs/dbraw/zinc/34/02/46/583340246.db2.gz GRTPJSRZQRKNSR-BQBZGAKWSA-N 0 0 197.234 0.464 10 0 ACAERN CONC(=O)NCc1ccnc(F)c1 868954619 583340252 /nfs/dbraw/zinc/34/02/52/583340252.db2.gz ZXZRCVIMDDIAET-UHFFFAOYSA-N 0 0 199.185 0.581 10 0 ACAERN CC/C=C(\F)C(=O)NC/C=C/CO 869240192 583340469 /nfs/dbraw/zinc/34/04/69/583340469.db2.gz CBJYCSHRMMRZPX-LHOHZTISSA-N 0 0 187.214 0.915 10 0 ACAERN CC/C=C(/F)C(=O)NC/C=C\CO 869240191 583340508 /nfs/dbraw/zinc/34/05/08/583340508.db2.gz CBJYCSHRMMRZPX-HMRFFJRGSA-N 0 0 187.214 0.915 10 0 ACAERN C[C@@](N)(CC(N)=O)C(F)(F)F 17414425 583340512 /nfs/dbraw/zinc/34/05/12/583340512.db2.gz SNWKDHJSFLWCQM-SCSAIBSYSA-N 0 0 170.134 0.142 10 0 ACAERN CCCCC(=O)COC(=O)COC 869317743 583340706 /nfs/dbraw/zinc/34/07/06/583340706.db2.gz GIQCHQUMRCBQNE-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN CONC(=O)N[C@@H](C)c1ccnn1C 869180210 583340770 /nfs/dbraw/zinc/34/07/70/583340770.db2.gz UIAITDAMEZWPFR-LURJTMIESA-N 0 0 198.226 0.342 10 0 ACAERN O=C1CC[C@H](C(=O)N[C@H]2C=CCC2)O1 869241699 583340802 /nfs/dbraw/zinc/34/08/02/583340802.db2.gz CXLPTCPUKZWKPJ-JGVFFNPUSA-N 0 0 195.218 0.527 10 0 ACAERN CONC(=O)N[C@H](C)c1ccnn1C 869180211 583340880 /nfs/dbraw/zinc/34/08/80/583340880.db2.gz UIAITDAMEZWPFR-ZCFIWIBFSA-N 0 0 198.226 0.342 10 0 ACAERN CC(=O)O[C@@H]1CCN(C2CCC2)C1=O 869314393 583340957 /nfs/dbraw/zinc/34/09/57/583340957.db2.gz KTXLYGMUDWKGFC-SECBINFHSA-N 0 0 197.234 0.703 10 0 ACAERN CCCC(=O)OCCc1nnnn1C 869313394 583340970 /nfs/dbraw/zinc/34/09/70/583340970.db2.gz CBLQUIBPSPMYNQ-UHFFFAOYSA-N 0 0 198.226 0.096 10 0 ACAERN O=C1CC[C@H](C(=O)N[C@@H]2C=CCC2)O1 869241695 583340981 /nfs/dbraw/zinc/34/09/81/583340981.db2.gz CXLPTCPUKZWKPJ-HTQZYQBOSA-N 0 0 195.218 0.527 10 0 ACAERN CC/C=C(/F)C(=O)N[C@H]1C[C@H](O)C1 869310553 583340999 /nfs/dbraw/zinc/34/09/99/583340999.db2.gz IAIHPJMNUVMOBK-NDUKUIMDSA-N 0 0 187.214 0.889 10 0 ACAERN CC(=O)O[C@H]1CCN(C2CCC2)C1=O 869314402 583341095 /nfs/dbraw/zinc/34/10/95/583341095.db2.gz KTXLYGMUDWKGFC-VIFPVBQESA-N 0 0 197.234 0.703 10 0 ACAERN CC/C=C(/F)C(=O)NC/C=C/CO 869240194 583341107 /nfs/dbraw/zinc/34/11/07/583341107.db2.gz CBJYCSHRMMRZPX-SALQQRKASA-N 0 0 187.214 0.915 10 0 ACAERN CNC(=S)N1CCS[C@@H](C)C1 122474737 583341189 /nfs/dbraw/zinc/34/11/89/583341189.db2.gz MFCCQNGOPFCHHA-LURJTMIESA-N 0 0 190.337 0.928 10 0 ACAERN CC/C=C(\F)C(=O)NC/C=C\CO 869240195 583341231 /nfs/dbraw/zinc/34/12/31/583341231.db2.gz CBJYCSHRMMRZPX-UBNNFMAXSA-N 0 0 187.214 0.915 10 0 ACAERN C[C@](N)(CC(N)=O)C(F)(F)F 17414428 583341270 /nfs/dbraw/zinc/34/12/70/583341270.db2.gz SNWKDHJSFLWCQM-BYPYZUCNSA-N 0 0 170.134 0.142 10 0 ACAERN CC/C=C(\F)C(=O)N[C@H]1C[C@H](O)C1 869310554 583341339 /nfs/dbraw/zinc/34/13/39/583341339.db2.gz IAIHPJMNUVMOBK-YUXMEKDUSA-N 0 0 187.214 0.889 10 0 ACAERN CNC(=O)CC(=O)OCCCC1CC1 869476645 583342211 /nfs/dbraw/zinc/34/22/11/583342211.db2.gz HVRQOYFAQAWNED-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN CC=CCNC(=O)[C@H](O)c1c[nH]cn1 869457739 583341576 /nfs/dbraw/zinc/34/15/76/583341576.db2.gz SYXZUWSNOKLQAE-YAJNLLPGSA-N 0 0 195.222 0.135 10 0 ACAERN O=C(CO)NCC[C@H]1CCSC1 869601454 583341594 /nfs/dbraw/zinc/34/15/94/583341594.db2.gz XBACJCPJSZNETJ-ZETCQYMHSA-N 0 0 189.280 0.238 10 0 ACAERN NC(=O)CC(=O)OCCCC1CC1 869489657 583341950 /nfs/dbraw/zinc/34/19/50/583341950.db2.gz LUSCPWVOIFDSLK-UHFFFAOYSA-N 0 0 185.223 0.595 10 0 ACAERN C/C=C\C(=O)NC(C)(C)CO 17681525 583342030 /nfs/dbraw/zinc/34/20/30/583342030.db2.gz BGOAZVKTRNNECQ-PLNGDYQASA-N 0 0 157.213 0.450 10 0 ACAERN CCOC(C)(C)C(=O)Nn1cccn1 869411294 583342044 /nfs/dbraw/zinc/34/20/44/583342044.db2.gz UHVKTPKNUATCMB-UHFFFAOYSA-N 0 0 197.238 0.768 10 0 ACAERN CC(C)NCC(F)(F)C(N)=O 17549896 583342075 /nfs/dbraw/zinc/34/20/75/583342075.db2.gz ZYFUQJMJDLTAJL-UHFFFAOYSA-N 0 0 166.171 0.105 10 0 ACAERN O=C(CC1CSC1)Nn1cccn1 869412673 583342094 /nfs/dbraw/zinc/34/20/94/583342094.db2.gz OLBNOINPNJEEBE-UHFFFAOYSA-N 0 0 197.263 0.706 10 0 ACAERN O=C(Nn1cccn1)C1CSC1 869412301 583342157 /nfs/dbraw/zinc/34/21/57/583342157.db2.gz BGNNTPPKSMEUEM-UHFFFAOYSA-N 0 0 183.236 0.316 10 0 ACAERN CC=CCNC(=O)[C@H](O)c1c[nH]cn1 869457738 583342172 /nfs/dbraw/zinc/34/21/72/583342172.db2.gz SYXZUWSNOKLQAE-UFUPEUMYSA-N 0 0 195.222 0.135 10 0 ACAERN C/C=C\CNC(=O)[C@H]1CCC(=O)O1 869455640 583342300 /nfs/dbraw/zinc/34/23/00/583342300.db2.gz FSLKAOIZOGBBSB-SKRYNEFJSA-N 0 0 183.207 0.384 10 0 ACAERN O=C(CO)NCC[C@@H]1CCSC1 869601453 583342311 /nfs/dbraw/zinc/34/23/11/583342311.db2.gz XBACJCPJSZNETJ-SSDOTTSWSA-N 0 0 189.280 0.238 10 0 ACAERN C/C=C/CNC(=O)[C@H]1CCC(=O)O1 869455641 583342323 /nfs/dbraw/zinc/34/23/23/583342323.db2.gz FSLKAOIZOGBBSB-TYWZFMJISA-N 0 0 183.207 0.384 10 0 ACAERN CC=CCNC(=O)[C@@H](O)c1c[nH]cn1 869457736 583342330 /nfs/dbraw/zinc/34/23/30/583342330.db2.gz SYXZUWSNOKLQAE-SGJFDWMWSA-N 0 0 195.222 0.135 10 0 ACAERN CC=CCNC(=O)[C@@H](O)c1c[nH]cn1 869457734 583342365 /nfs/dbraw/zinc/34/23/65/583342365.db2.gz SYXZUWSNOKLQAE-KZUAUGPASA-N 0 0 195.222 0.135 10 0 ACAERN CC(C)(F)CNC(=O)c1ncccn1 869624855 583342705 /nfs/dbraw/zinc/34/27/05/583342705.db2.gz IEYWFUMQARJWNH-UHFFFAOYSA-N 0 0 197.213 0.955 10 0 ACAERN CC(C)(F)CNC(=O)Cc1ncc[nH]1 869623262 583342777 /nfs/dbraw/zinc/34/27/77/583342777.db2.gz VZNGBWKAIUVMQH-UHFFFAOYSA-N 0 0 199.229 0.817 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)OCCO)[C@@H](C)O1 869654275 583342783 /nfs/dbraw/zinc/34/27/83/583342783.db2.gz PSGCPJXAELIVLU-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN C[C@H]1C[C@H]1COC(=O)[C@H]1CCC(=O)O1 869683875 583342804 /nfs/dbraw/zinc/34/28/04/583342804.db2.gz MAYVGHBWUQEQOQ-BIIVOSGPSA-N 0 0 198.218 0.891 10 0 ACAERN CC[C@@H](CO)C(=O)NCC(C)(C)F 869623913 583342821 /nfs/dbraw/zinc/34/28/21/583342821.db2.gz OVDDADFVGLZVHH-ZETCQYMHSA-N 0 0 191.246 0.869 10 0 ACAERN CC[C@H](CO)C(=O)NCC(C)(C)F 869623912 583342849 /nfs/dbraw/zinc/34/28/49/583342849.db2.gz OVDDADFVGLZVHH-SSDOTTSWSA-N 0 0 191.246 0.869 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1C(=O)OCCO 869654276 583342928 /nfs/dbraw/zinc/34/29/28/583342928.db2.gz PSGCPJXAELIVLU-CSMHCCOUSA-N 0 0 188.223 0.335 10 0 ACAERN C[C@H]1C[C@@H]1COC(=O)[C@H]1CCC(=O)O1 869683876 583342937 /nfs/dbraw/zinc/34/29/37/583342937.db2.gz MAYVGHBWUQEQOQ-XLPZGREQSA-N 0 0 198.218 0.891 10 0 ACAERN FCCN(C1CC1)C1COC1 17751957 583343110 /nfs/dbraw/zinc/34/31/10/583343110.db2.gz AHCHWNKDZRLAAU-UHFFFAOYSA-N 0 0 159.204 0.819 10 0 ACAERN C[C@@H]1C[C@H](C(=O)OCCO)[C@@H](C)O1 869654278 583343183 /nfs/dbraw/zinc/34/31/83/583343183.db2.gz PSGCPJXAELIVLU-PRJMDXOYSA-N 0 0 188.223 0.335 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1C(=O)OCCO 869654277 583343246 /nfs/dbraw/zinc/34/32/46/583343246.db2.gz PSGCPJXAELIVLU-GJMOJQLCSA-N 0 0 188.223 0.335 10 0 ACAERN CC(C)(F)CNC(=O)c1ccnnc1 869624401 583343167 /nfs/dbraw/zinc/34/31/67/583343167.db2.gz BDTFHFWBZHBKFC-UHFFFAOYSA-N 0 0 197.213 0.955 10 0 ACAERN CC(C)(C)[C@@H]1C[C@H]1C(=O)OCC(N)=O 869649783 583343250 /nfs/dbraw/zinc/34/32/50/583343250.db2.gz IVDYUPCOXINGJK-RNFRBKRXSA-N 0 0 199.250 0.697 10 0 ACAERN COC(=O)N[C@H]1CCCOC1 122766471 583343471 /nfs/dbraw/zinc/34/34/71/583343471.db2.gz DETODCNTIFPBNM-LURJTMIESA-N 0 0 159.185 0.521 10 0 ACAERN COCCn1ncc(C(=O)OC)c1C 869744763 583343512 /nfs/dbraw/zinc/34/35/12/583343512.db2.gz IMJVXLCQFHBZOC-UHFFFAOYSA-N 0 0 198.222 0.625 10 0 ACAERN CCNC(=S)N[C@H]1CCCOC1 122763675 583343518 /nfs/dbraw/zinc/34/35/18/583343518.db2.gz ZKBRFXIZLJVQPE-ZETCQYMHSA-N 0 0 188.296 0.649 10 0 ACAERN CCNC(=S)N[C@@H]1CCCOC1 122763454 583343536 /nfs/dbraw/zinc/34/35/36/583343536.db2.gz ZKBRFXIZLJVQPE-SSDOTTSWSA-N 0 0 188.296 0.649 10 0 ACAERN O=C(OCCO)C1(C(F)F)CCC1 869710363 583343680 /nfs/dbraw/zinc/34/36/80/583343680.db2.gz NTEXHNBQVFEHNZ-UHFFFAOYSA-N 0 0 194.177 0.957 10 0 ACAERN COC(=O)N[C@@H]1CCCOC1 122766220 583343715 /nfs/dbraw/zinc/34/37/15/583343715.db2.gz DETODCNTIFPBNM-ZCFIWIBFSA-N 0 0 159.185 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583350820 /nfs/dbraw/zinc/35/08/20/583350820.db2.gz BMHLXYGDOXHGAJ-ACZMJKKPSA-N 0 0 189.280 0.377 10 0 ACAERN COCC(=O)N[C@H]1C[C@H](SC)C1 871088069 583350914 /nfs/dbraw/zinc/35/09/14/583350914.db2.gz SWHKIUDOTCJYCF-LJGSYFOKSA-N 0 0 189.280 0.643 10 0 ACAERN COC/C=C\C(=O)N[C@H]1CCC[C@@H]1O 871113046 583350977 /nfs/dbraw/zinc/35/09/77/583350977.db2.gz CEBYKBVRRCYNKU-SLUTZSSCSA-N 0 0 199.250 0.219 10 0 ACAERN O=C(/C=C\C1CC1)N[C@H]1CCC[C@@H]1O 871113141 583351096 /nfs/dbraw/zinc/35/10/96/583351096.db2.gz XCCPVNCSPSEVDY-QTPDZXDFSA-N 0 0 195.262 0.982 10 0 ACAERN CS[C@H]1C[C@H](NC(=O)[C@@H](C)O)C1 871094941 583351101 /nfs/dbraw/zinc/35/11/01/583351101.db2.gz BMHLXYGDOXHGAJ-FSDSQADBSA-N 0 0 189.280 0.377 10 0 ACAERN CC=CC(=O)Nc1cn[nH]c1 208769845 583351103 /nfs/dbraw/zinc/35/11/03/583351103.db2.gz FQYLZZDCKUYERT-IHWYPQMZSA-N 0 0 151.169 0.924 10 0 ACAERN C/C=C(\C)C(=O)N[C@H]1CCC[C@@H]1O 871112735 583351119 /nfs/dbraw/zinc/35/11/19/583351119.db2.gz FUJPFUIYZBLZMI-LFTMGRLWSA-N 0 0 183.251 0.982 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127184420 583412565 /nfs/dbraw/zinc/41/25/65/583412565.db2.gz XWHIKOSPSNGXCB-CYBMUJFWSA-N 0 0 199.279 0.657 10 0 ACAERN CC[S@](=O)CCNc1cccnn1 127187839 583412568 /nfs/dbraw/zinc/41/25/68/583412568.db2.gz PLQVZGFFXVBLRU-CYBMUJFWSA-N 0 0 199.279 0.657 10 0 ACAERN CC(C)OC(=O)NCc1nncn1C 127253320 583413090 /nfs/dbraw/zinc/41/30/90/583413090.db2.gz URTIJSMVDJTSIR-UHFFFAOYSA-N 0 0 198.226 0.450 10 0 ACAERN CC(=O)CN1CC[C@](O)(C(F)F)C1 878670067 583413454 /nfs/dbraw/zinc/41/34/54/583413454.db2.gz PJSFBGMPHVTUAN-MRVPVSSYSA-N 0 0 193.193 0.277 10 0 ACAERN Cc1conc1CN1CC[C@@H](O)[C@H]1C 878685750 583413580 /nfs/dbraw/zinc/41/35/80/583413580.db2.gz ZQBDFBVPVYTSGL-PSASIEDQSA-N 0 0 196.250 0.938 10 0 ACAERN CC(=O)CN1CC[C@@](O)(C(F)F)C1 878670068 583413710 /nfs/dbraw/zinc/41/37/10/583413710.db2.gz PJSFBGMPHVTUAN-QMMMGPOBSA-N 0 0 193.193 0.277 10 0 ACAERN CC(C)OC(=O)N[C@H]1CCOC1 127585364 583416769 /nfs/dbraw/zinc/41/67/69/583416769.db2.gz OMFCNQRXMVLGKB-ZETCQYMHSA-N 0 0 173.212 0.910 10 0 ACAERN 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/nfs/dbraw/zinc/42/38/90/583423890.db2.gz CJWRPRUHSHRCNC-UHFFFAOYSA-N 0 0 184.243 0.589 10 0 ACAERN CCON(CC)Cc1nncn1C 879797102 583423925 /nfs/dbraw/zinc/42/39/25/583423925.db2.gz HGDOTPBDCWDJBI-UHFFFAOYSA-N 0 0 184.243 0.589 10 0 ACAERN CCOC[C@H](O)CN(CC)OCC 879795789 583423940 /nfs/dbraw/zinc/42/39/40/583423940.db2.gz GRESOIROPGZSQF-SECBINFHSA-N 0 0 191.271 0.657 10 0 ACAERN CCON(CC)CCCC(=O)NC 879798755 583424013 /nfs/dbraw/zinc/42/40/13/583424013.db2.gz GLTGARYTLBCZOE-UHFFFAOYSA-N 0 0 188.271 0.786 10 0 ACAERN CCOC[C@@H](O)CN(CC)OCC 879795790 583424065 /nfs/dbraw/zinc/42/40/65/583424065.db2.gz GRESOIROPGZSQF-VIFPVBQESA-N 0 0 191.271 0.657 10 0 ACAERN CCON(CC)Cc1ncnn1C 879795752 583424092 /nfs/dbraw/zinc/42/40/92/583424092.db2.gz FCWMZUOEKIDCNF-UHFFFAOYSA-N 0 0 184.243 0.589 10 0 ACAERN CCON(CC)C[C@H]1CNC(=O)C1 879799276 583424683 /nfs/dbraw/zinc/42/46/83/583424683.db2.gz LKOMGSGUBMLRET-MRVPVSSYSA-N 0 0 186.255 0.396 10 0 ACAERN C1COC(CN2OC3CCC2CC3)O1 879800374 583424714 /nfs/dbraw/zinc/42/47/14/583424714.db2.gz QDJUIGLRUREIPC-UHFFFAOYSA-N 0 0 199.250 0.918 10 0 ACAERN O=C(COC1CC1)N1CC2(CC2)C1 880158679 583425241 /nfs/dbraw/zinc/42/52/41/583425241.db2.gz LEPXNBGQOFXDQK-UHFFFAOYSA-N 0 0 181.235 0.788 10 0 ACAERN O=C(COC1CC1)NC1(CCO)CC1 880107777 583425377 /nfs/dbraw/zinc/42/53/77/583425377.db2.gz ZIZASSDAFLYISU-UHFFFAOYSA-N 0 0 199.250 0.197 10 0 ACAERN O=C(COC1CC1)N1CC[C@H](F)C1 880167318 583425708 /nfs/dbraw/zinc/42/57/08/583425708.db2.gz JYDMDQOTXXOJCO-ZETCQYMHSA-N 0 0 187.214 0.736 10 0 ACAERN C=C=CCNC(=O)COC1CC1 880082978 583425815 /nfs/dbraw/zinc/42/58/15/583425815.db2.gz ORHJTZQNPNBXMR-UHFFFAOYSA-N 0 0 167.208 0.623 10 0 ACAERN C=C=CCNC(=O)Cc1cnc(C)o1 880084395 583426351 /nfs/dbraw/zinc/42/63/51/583426351.db2.gz YXQILDXUJKEYDQ-UHFFFAOYSA-N 0 0 192.218 0.983 10 0 ACAERN C[C@@H]1[C@H](O)CCN1C(=O)COC1CC1 880228374 583427374 /nfs/dbraw/zinc/42/73/74/583427374.db2.gz GSYUKIPHGAVWNO-VXNVDRBHSA-N 0 0 199.250 0.147 10 0 ACAERN 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YXVLBXOEXCAART-MRVPVSSYSA-N 0 0 191.234 0.640 10 0 ACAERN CC1(C)C[C@@]1(C)CNC(=O)CC(N)=O 881543468 583444966 /nfs/dbraw/zinc/44/49/66/583444966.db2.gz ZNVHWPMUROFXMR-JTQLQIEISA-N 0 0 198.266 0.414 10 0 ACAERN C[C@H]1CCN1C(=O)Cc1cncnc1 881483157 583444981 /nfs/dbraw/zinc/44/49/81/583444981.db2.gz YXVLBXOEXCAART-QMMMGPOBSA-N 0 0 191.234 0.640 10 0 ACAERN CC1(C)C[C@]1(C)CNC(=O)CC(N)=O 881543469 583444983 /nfs/dbraw/zinc/44/49/83/583444983.db2.gz ZNVHWPMUROFXMR-SNVBAGLBSA-N 0 0 198.266 0.414 10 0 ACAERN C=C/C=C\CCNC(=O)CC(=O)NC 881568115 583445785 /nfs/dbraw/zinc/44/57/85/583445785.db2.gz JGIZAOLQKOFTBY-PLNGDYQASA-N 0 0 196.250 0.371 10 0 ACAERN C=C/C=C/CCNC(=O)CC(N)=O 881564993 583445975 /nfs/dbraw/zinc/44/59/75/583445975.db2.gz HAXUQQJFHOOYRJ-ONEGZZNKSA-N 0 0 182.223 0.110 10 0 ACAERN C=C/C=C\CCNC(=O)CC(N)=O 881564992 583446265 /nfs/dbraw/zinc/44/62/65/583446265.db2.gz HAXUQQJFHOOYRJ-ARJAWSKDSA-N 0 0 182.223 0.110 10 0 ACAERN C=C/C=C/CCNC(=O)CC(=O)NC 881568116 583446376 /nfs/dbraw/zinc/44/63/76/583446376.db2.gz JGIZAOLQKOFTBY-SNAWJCMRSA-N 0 0 196.250 0.371 10 0 ACAERN Cc1ncnc(N[C@H](C)CO)c1C 881787811 583446662 /nfs/dbraw/zinc/44/66/62/583446662.db2.gz IGGDVUGOFSRLDD-ZCFIWIBFSA-N 0 0 181.239 0.886 10 0 ACAERN Cc1ncnc(NCCCO)c1C 881735306 583446897 /nfs/dbraw/zinc/44/68/97/583446897.db2.gz GZGDLUQLBBZRHB-UHFFFAOYSA-N 0 0 181.239 0.888 10 0 ACAERN Cc1ncnc(NC[C@@H](C)O)c1C 881741652 583446902 /nfs/dbraw/zinc/44/69/02/583446902.db2.gz OOXIXMDUDMDVDG-ZCFIWIBFSA-N 0 0 181.239 0.886 10 0 ACAERN Cc1ncnc(NC[C@H](C)O)c1C 881741651 583447008 /nfs/dbraw/zinc/44/70/08/583447008.db2.gz OOXIXMDUDMDVDG-LURJTMIESA-N 0 0 181.239 0.886 10 0 ACAERN Cc1ncnc(N[C@@H](C)CO)c1C 881787809 583447235 /nfs/dbraw/zinc/44/72/35/583447235.db2.gz IGGDVUGOFSRLDD-LURJTMIESA-N 0 0 181.239 0.886 10 0 ACAERN Cc1ncnc(N(C)CCO)c1C 881734188 583447380 /nfs/dbraw/zinc/44/73/80/583447380.db2.gz GQZLCZSQYBMFSU-UHFFFAOYSA-N 0 0 181.239 0.522 10 0 ACAERN Cc1ncnc(N(C)C[C@@H](C)O)c1C 881845370 583447931 /nfs/dbraw/zinc/44/79/31/583447931.db2.gz NTTIANJCJIGBKY-SSDOTTSWSA-N 0 0 195.266 0.910 10 0 ACAERN COC(=O)[C@@H](N)CC1CC=CC1 211924698 583447965 /nfs/dbraw/zinc/44/79/65/583447965.db2.gz IYVGOIVKDMKJJJ-QMMMGPOBSA-N 0 0 169.224 0.843 10 0 ACAERN OC1(CCn2ccnn2)CC1 211897874 583447994 /nfs/dbraw/zinc/44/79/94/583447994.db2.gz VWLYSEDHBJODRL-UHFFFAOYSA-N 0 0 153.185 0.193 10 0 ACAERN COC(=O)[C@H](N)CC1CC=CC1 211924621 583448161 /nfs/dbraw/zinc/44/81/61/583448161.db2.gz IYVGOIVKDMKJJJ-MRVPVSSYSA-N 0 0 169.224 0.843 10 0 ACAERN Cc1ncnc(N(C)C[C@H](C)O)c1C 881845371 583448167 /nfs/dbraw/zinc/44/81/67/583448167.db2.gz NTTIANJCJIGBKY-ZETCQYMHSA-N 0 0 195.266 0.910 10 0 ACAERN OC1(CCn2cncn2)CC1 211897776 583448256 /nfs/dbraw/zinc/44/82/56/583448256.db2.gz MDLNQEUOGUKKGM-UHFFFAOYSA-N 0 0 153.185 0.193 10 0 ACAERN CSCc1nnc2c(=O)[nH]ccn12 882107971 583448709 /nfs/dbraw/zinc/44/87/09/583448709.db2.gz VTIJLKGJOQBXDL-UHFFFAOYSA-N 0 0 196.235 0.281 10 0 ACAERN c1coc(SCCn2cnnn2)n1 882159780 583449665 /nfs/dbraw/zinc/44/96/65/583449665.db2.gz DVUJSTRVIUWJBV-UHFFFAOYSA-N 0 0 197.223 0.453 10 0 ACAERN Cc1ncnc(N2CC(C)(O)C2)c1C 882115702 583449706 /nfs/dbraw/zinc/44/97/06/583449706.db2.gz FKWGHVCQYSAFGC-UHFFFAOYSA-N 0 0 193.250 0.664 10 0 ACAERN c1c[nH]c(SCCn2cnnn2)n1 882128981 583449850 /nfs/dbraw/zinc/44/98/50/583449850.db2.gz CCJXCBJLVXNGNK-UHFFFAOYSA-N 0 0 196.239 0.189 10 0 ACAERN C[C@@H](Cn1nnn(C)c1=O)C(C)(C)C 882231776 583450237 /nfs/dbraw/zinc/45/02/37/583450237.db2.gz BHFSXFJYECVNKJ-ZETCQYMHSA-N 0 0 198.270 0.659 10 0 ACAERN CC(C)C(=O)N(C)CS(C)(=O)=O 882174738 583450287 /nfs/dbraw/zinc/45/02/87/583450287.db2.gz HSRNCOKOGMGTNF-UHFFFAOYSA-N 0 0 193.268 0.103 10 0 ACAERN c1nnnn1CCSC1CCC1 882175359 583450338 /nfs/dbraw/zinc/45/03/38/583450338.db2.gz NTPJLXJIOPUHKB-UHFFFAOYSA-N 0 0 184.268 0.959 10 0 ACAERN Cc1ncnc(N2CC(CO)C2)c1C 882178859 583450421 /nfs/dbraw/zinc/45/04/21/583450421.db2.gz XMBFZCQOGDYSMC-UHFFFAOYSA-N 0 0 193.250 0.522 10 0 ACAERN CCOC(=O)c1cnn(CC(C)=O)n1 882208026 583450465 /nfs/dbraw/zinc/45/04/65/583450465.db2.gz CZJQYKRYFUTECX-UHFFFAOYSA-N 0 0 197.194 0.044 10 0 ACAERN c1nnnn1CCSCC1CC1 882172999 583450487 /nfs/dbraw/zinc/45/04/87/583450487.db2.gz WJXWLHMFLMRYGX-UHFFFAOYSA-N 0 0 184.268 0.816 10 0 ACAERN Cn1nnn(Cc2ccsc2)c1=O 882232013 583450554 /nfs/dbraw/zinc/45/05/54/583450554.db2.gz GLJDZBRKOMUKKG-UHFFFAOYSA-N 0 0 196.235 0.087 10 0 ACAERN C[C@H](Cn1nnn(C)c1=O)C(C)(C)C 882231775 583450690 /nfs/dbraw/zinc/45/06/90/583450690.db2.gz BHFSXFJYECVNKJ-SSDOTTSWSA-N 0 0 198.270 0.659 10 0 ACAERN CC(C)=CCN1C(=O)COC1=O 882275888 583451153 /nfs/dbraw/zinc/45/11/53/583451153.db2.gz DTPMGIXXUXFWCS-UHFFFAOYSA-N 0 0 169.180 0.931 10 0 ACAERN CO[C@@H](CN1C(=O)COC1=O)C1CC1 882276062 583451208 /nfs/dbraw/zinc/45/12/08/583451208.db2.gz AXPJHZWSIHKGOG-ZETCQYMHSA-N 0 0 199.206 0.390 10 0 ACAERN O=C1COC(=O)N1CCOC(F)F 882276953 583451314 /nfs/dbraw/zinc/45/13/14/583451314.db2.gz RGCCREIRCHZIRS-UHFFFAOYSA-N 0 0 195.121 0.204 10 0 ACAERN O=C1COC(=O)N1CCOCC1CC1 882275813 583451352 /nfs/dbraw/zinc/45/13/52/583451352.db2.gz BKTNWDZKHNAOJR-UHFFFAOYSA-N 0 0 199.206 0.392 10 0 ACAERN CO[C@H](CN1C(=O)COC1=O)C1CC1 882276061 583451664 /nfs/dbraw/zinc/45/16/64/583451664.db2.gz AXPJHZWSIHKGOG-SSDOTTSWSA-N 0 0 199.206 0.390 10 0 ACAERN O=C1COC(=O)N1CC[C@H]1CCCO1 882275898 583451734 /nfs/dbraw/zinc/45/17/34/583451734.db2.gz FCZWMOHAYFODEK-SSDOTTSWSA-N 0 0 199.206 0.534 10 0 ACAERN O=C1COC(=O)N1CC[C@@H]1CCCO1 882275899 583451791 /nfs/dbraw/zinc/45/17/91/583451791.db2.gz FCZWMOHAYFODEK-ZETCQYMHSA-N 0 0 199.206 0.534 10 0 ACAERN CSCN1C(=O)COC1=O 882275855 583451811 /nfs/dbraw/zinc/45/18/11/583451811.db2.gz CNEWKGXBNHXRAU-UHFFFAOYSA-N 0 0 161.182 0.286 10 0 ACAERN CC(C)=CC(=O)N1C[C@@H]2C[C@]2(O)C1 882336034 583452167 /nfs/dbraw/zinc/45/21/67/583452167.db2.gz FLSPCKKVEXTFAN-WPRPVWTQSA-N 0 0 181.235 0.546 10 0 ACAERN CC(C)(F)C(=O)N1C[C@H]2C[C@@]2(O)C1 882342020 583452227 /nfs/dbraw/zinc/45/22/27/583452227.db2.gz UNXDFJFXRHTHGK-HZGVNTEJSA-N 0 0 187.214 0.328 10 0 ACAERN CC(C)=CC(=O)N1C[C@H]2C[C@@]2(O)C1 882336031 583452364 /nfs/dbraw/zinc/45/23/64/583452364.db2.gz FLSPCKKVEXTFAN-PSASIEDQSA-N 0 0 181.235 0.546 10 0 ACAERN Cc1ncnc(N[C@@H]2C[C@H]2CO)c1C 882303074 583452601 /nfs/dbraw/zinc/45/26/01/583452601.db2.gz QBAXPQXCSZMRPH-DTWKUNHWSA-N 0 0 193.250 0.886 10 0 ACAERN CC(C)(F)C(=O)N1C[C@@H]2C[C@]2(O)C1 882342023 583453054 /nfs/dbraw/zinc/45/30/54/583453054.db2.gz UNXDFJFXRHTHGK-RCOVLWMOSA-N 0 0 187.214 0.328 10 0 ACAERN O=Cc1cnc(N[C@@H]2CC[C@H]2O)nc1 882483963 583453899 /nfs/dbraw/zinc/45/38/99/583453899.db2.gz PEDJQISSIXHTDJ-HTQZYQBOSA-N 0 0 193.206 0.224 10 0 ACAERN Cc1ncnc(N2CC=CCN2)c1C 882647827 583454957 /nfs/dbraw/zinc/45/49/57/583454957.db2.gz WHKAKBQIWKHAPV-UHFFFAOYSA-N 0 0 190.250 0.974 10 0 ACAERN CCCOC(=O)N1CC=C[C@@H]1CO 882786748 583455657 /nfs/dbraw/zinc/45/56/57/583455657.db2.gz VTPWKZCTEAKAGH-MRVPVSSYSA-N 0 0 185.223 0.766 10 0 ACAERN O=C(OC1CCC1)N1CC=C[C@@H]1CO 882786576 583456187 /nfs/dbraw/zinc/45/61/87/583456187.db2.gz QANXVYKUONOXQA-MRVPVSSYSA-N 0 0 197.234 0.908 10 0 ACAERN O=C(OC1CCC1)N1CC=C[C@H]1CO 882786577 583456257 /nfs/dbraw/zinc/45/62/57/583456257.db2.gz QANXVYKUONOXQA-QMMMGPOBSA-N 0 0 197.234 0.908 10 0 ACAERN CC(C)CC(=O)OC[C@H](C)O 213306329 583456877 /nfs/dbraw/zinc/45/68/77/583456877.db2.gz BBNPSLCGNXMRSZ-ZETCQYMHSA-N 0 0 160.213 0.957 10 0 ACAERN CC(=O)N1CCC[C@H]2CCNC(=O)[C@H]21 882811139 583457099 /nfs/dbraw/zinc/45/70/99/583457099.db2.gz MIDGBGXSMQKLIJ-IUCAKERBSA-N 0 0 196.250 0.133 10 0 ACAERN CC(=O)N1CCC[C@@H]2CCNC(=O)[C@@H]21 882811140 583457157 /nfs/dbraw/zinc/45/71/57/583457157.db2.gz MIDGBGXSMQKLIJ-RKDXNWHRSA-N 0 0 196.250 0.133 10 0 ACAERN CC(C)CC(=O)OC[C@@H](C)O 213306275 583457240 /nfs/dbraw/zinc/45/72/40/583457240.db2.gz BBNPSLCGNXMRSZ-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)c1[nH]nc(N)c1C(C)C 213055617 583457250 /nfs/dbraw/zinc/45/72/50/583457250.db2.gz UGJNIURNAHWVLF-UHFFFAOYSA-N 0 0 183.211 0.902 10 0 ACAERN CC(=O)N(C)[C@@H](CC(C)C)C(N)=O 882865497 583457462 /nfs/dbraw/zinc/45/74/62/583457462.db2.gz XPCDDUJGOCQKAN-QMMMGPOBSA-N 0 0 186.255 0.365 10 0 ACAERN CC(=O)N1CCC[C@H]2CCNC(=O)[C@@H]21 882811138 583457492 /nfs/dbraw/zinc/45/74/92/583457492.db2.gz MIDGBGXSMQKLIJ-DTWKUNHWSA-N 0 0 196.250 0.133 10 0 ACAERN CCCOC(=O)N1CC=C[C@H]1CO 882786749 583457548 /nfs/dbraw/zinc/45/75/48/583457548.db2.gz VTPWKZCTEAKAGH-QMMMGPOBSA-N 0 0 185.223 0.766 10 0 ACAERN CC(=O)N1CCC[C@@H]2CCNC(=O)[C@H]21 882811137 583457596 /nfs/dbraw/zinc/45/75/96/583457596.db2.gz MIDGBGXSMQKLIJ-BDAKNGLRSA-N 0 0 196.250 0.133 10 0 ACAERN OC[C@@H]1C=CCN1c1cc(F)ncn1 882977379 583458004 /nfs/dbraw/zinc/45/80/04/583458004.db2.gz GOHSHNPOQYWZTE-ZETCQYMHSA-N 0 0 195.197 0.353 10 0 ACAERN CC/C=C(\C)C(=O)N1CC(O)C1 213481068 583458012 /nfs/dbraw/zinc/45/80/12/583458012.db2.gz DHNQWZIDFOMWOO-QPJJXVBHSA-N 0 0 169.224 0.546 10 0 ACAERN CCC(=O)Nc1cc(OC)nn1C 882933468 583458038 /nfs/dbraw/zinc/45/80/38/583458038.db2.gz HENKSBBHDIRLIE-UHFFFAOYSA-N 0 0 183.211 0.777 10 0 ACAERN OC[C@H]1C=CCN1c1cc(F)ncn1 882977378 583458094 /nfs/dbraw/zinc/45/80/94/583458094.db2.gz GOHSHNPOQYWZTE-SSDOTTSWSA-N 0 0 195.197 0.353 10 0 ACAERN COc1cc(NC(C)=O)n(C)n1 882934185 583458197 /nfs/dbraw/zinc/45/81/97/583458197.db2.gz ZUKKLQCBUFECCC-UHFFFAOYSA-N 0 0 169.184 0.387 10 0 ACAERN Cc1nc2c(C(N)=O)ccnc2[nH]1 213548911 583458225 /nfs/dbraw/zinc/45/82/25/583458225.db2.gz HTWJZQWEISUYFP-UHFFFAOYSA-N 0 0 176.179 0.365 10 0 ACAERN Cc1cn(CCN2CCOC2=O)nn1 882993010 583458939 /nfs/dbraw/zinc/45/89/39/583458939.db2.gz CYHSBKNMZRBICE-UHFFFAOYSA-N 0 0 196.210 0.039 10 0 ACAERN Cc1cnc(N2CC=C[C@@H]2CO)nc1 882977467 583459160 /nfs/dbraw/zinc/45/91/60/583459160.db2.gz JPWGYRSLEHOFHR-SECBINFHSA-N 0 0 191.234 0.522 10 0 ACAERN OC[C@H]1C=CCN1c1ncccn1 882977964 583459190 /nfs/dbraw/zinc/45/91/90/583459190.db2.gz XWSHZLAFHODWRR-MRVPVSSYSA-N 0 0 177.207 0.214 10 0 ACAERN OC[C@@H]1C=CCN1c1ncccn1 882977965 583459220 /nfs/dbraw/zinc/45/92/20/583459220.db2.gz XWSHZLAFHODWRR-QMMMGPOBSA-N 0 0 177.207 0.214 10 0 ACAERN Cc1cc(N2CC=C[C@H]2CO)ncn1 882976511 583459250 /nfs/dbraw/zinc/45/92/50/583459250.db2.gz FACZXVVIEBBOCM-VIFPVBQESA-N 0 0 191.234 0.522 10 0 ACAERN OC[C@H]1C=CCN1c1nccnc1F 882977366 583459295 /nfs/dbraw/zinc/45/92/95/583459295.db2.gz GCHNNAHIMZVVGK-SSDOTTSWSA-N 0 0 195.197 0.353 10 0 ACAERN OC[C@H]1C=CCN1c1ncc(F)cn1 882977267 583459308 /nfs/dbraw/zinc/45/93/08/583459308.db2.gz BTUQQFCLXGLPQR-MRVPVSSYSA-N 0 0 195.197 0.353 10 0 ACAERN Cc1nccc(N2CC=C[C@H]2CO)n1 882976853 583459335 /nfs/dbraw/zinc/45/93/35/583459335.db2.gz OWZVCLIXMVKOSQ-VIFPVBQESA-N 0 0 191.234 0.522 10 0 ACAERN OC[C@@H]1C=CCN1c1cnccn1 882977767 583459420 /nfs/dbraw/zinc/45/94/20/583459420.db2.gz RYNRVDSMHHFXSR-QMMMGPOBSA-N 0 0 177.207 0.214 10 0 ACAERN Cc1cc(N2CC=C[C@@H]2CO)ncn1 882976510 583459436 /nfs/dbraw/zinc/45/94/36/583459436.db2.gz FACZXVVIEBBOCM-SECBINFHSA-N 0 0 191.234 0.522 10 0 ACAERN OC[C@H]1C=CCN1c1cnccn1 882977766 583459455 /nfs/dbraw/zinc/45/94/55/583459455.db2.gz RYNRVDSMHHFXSR-MRVPVSSYSA-N 0 0 177.207 0.214 10 0 ACAERN OC[C@@H]1C=CCN1c1ncc(F)cn1 882977268 583459470 /nfs/dbraw/zinc/45/94/70/583459470.db2.gz BTUQQFCLXGLPQR-QMMMGPOBSA-N 0 0 195.197 0.353 10 0 ACAERN Cc1ccnc(N2CC=C[C@@H]2CO)n1 882976501 583459509 /nfs/dbraw/zinc/45/95/09/583459509.db2.gz DQVHPXXNPOZLAC-SECBINFHSA-N 0 0 191.234 0.522 10 0 ACAERN Cc1ccnc(N2CC=C[C@H]2CO)n1 882976502 583459520 /nfs/dbraw/zinc/45/95/20/583459520.db2.gz DQVHPXXNPOZLAC-VIFPVBQESA-N 0 0 191.234 0.522 10 0 ACAERN Cc1ncc(Cn2ncsc2=O)o1 882987352 583459593 /nfs/dbraw/zinc/45/95/93/583459593.db2.gz AUYZJCBVBSDANY-UHFFFAOYSA-N 0 0 197.219 0.650 10 0 ACAERN Cc1nccc(N2CC=C[C@@H]2CO)n1 882976852 583459604 /nfs/dbraw/zinc/45/96/04/583459604.db2.gz OWZVCLIXMVKOSQ-SECBINFHSA-N 0 0 191.234 0.522 10 0 ACAERN Cc1cnc(N2CC=C[C@H]2CO)nc1 882977468 583459640 /nfs/dbraw/zinc/45/96/40/583459640.db2.gz JPWGYRSLEHOFHR-VIFPVBQESA-N 0 0 191.234 0.522 10 0 ACAERN OC[C@@H]1C=CCN1c1nccnc1F 882977367 583459714 /nfs/dbraw/zinc/45/97/14/583459714.db2.gz GCHNNAHIMZVVGK-ZETCQYMHSA-N 0 0 195.197 0.353 10 0 ACAERN Cc1nsc(N2CC=C[C@H]2CO)n1 882976977 583459749 /nfs/dbraw/zinc/45/97/49/583459749.db2.gz UCRCZQJOHLJJOG-ZETCQYMHSA-N 0 0 197.263 0.584 10 0 ACAERN Cc1nsc(N2CC=C[C@@H]2CO)n1 882976976 583459826 /nfs/dbraw/zinc/45/98/26/583459826.db2.gz UCRCZQJOHLJJOG-SSDOTTSWSA-N 0 0 197.263 0.584 10 0 ACAERN CC(C)CNC(=O)N1CC=C[C@@H]1CO 883040449 583460634 /nfs/dbraw/zinc/46/06/34/583460634.db2.gz CKRUADTZCLLBRR-SECBINFHSA-N 0 0 198.266 0.585 10 0 ACAERN CC(C)NC(=O)N1CC=C[C@H]1CO 883031381 583460685 /nfs/dbraw/zinc/46/06/85/583460685.db2.gz UTNIODHGYNZGIK-QMMMGPOBSA-N 0 0 184.239 0.337 10 0 ACAERN CC(C)CNC(=O)N1CC=C[C@H]1CO 883040450 583460856 /nfs/dbraw/zinc/46/08/56/583460856.db2.gz CKRUADTZCLLBRR-VIFPVBQESA-N 0 0 198.266 0.585 10 0 ACAERN COc1cnn(CCC2(O)CC2)c1 883016849 583460937 /nfs/dbraw/zinc/46/09/37/583460937.db2.gz NUSBYXJYVWEWBN-UHFFFAOYSA-N 0 0 182.223 0.807 10 0 ACAERN CC(C)NC(=O)N1CC=C[C@@H]1CO 883031380 583461030 /nfs/dbraw/zinc/46/10/30/583461030.db2.gz UTNIODHGYNZGIK-MRVPVSSYSA-N 0 0 184.239 0.337 10 0 ACAERN CCOCCN1C(=O)[C@H]2CC[C@H]2C1=O 883065248 583461544 /nfs/dbraw/zinc/46/15/44/583461544.db2.gz FPONMHICCQDDSV-OCAPTIKFSA-N 0 0 197.234 0.418 10 0 ACAERN O=C(NCC1CC1)N1CC=C[C@@H]1CO 883094936 583461607 /nfs/dbraw/zinc/46/16/07/583461607.db2.gz PHKVERXWRSBRFS-SECBINFHSA-N 0 0 196.250 0.339 10 0 ACAERN Cc1c[nH]nc1CNc1cn(C)nn1 883145304 583461666 /nfs/dbraw/zinc/46/16/66/583461666.db2.gz WBRCYLHXUYZVIA-UHFFFAOYSA-N 0 0 192.226 0.459 10 0 ACAERN CCCN1C(=O)[C@H]2CC[C@H]2C1=O 883064430 583462082 /nfs/dbraw/zinc/46/20/82/583462082.db2.gz BUEDNXPJZXWIEX-KNVOCYPGSA-N 0 0 167.208 0.791 10 0 ACAERN O=C1[C@H]2CC[C@H]2C(=O)N1CC1CC1 883065273 583462172 /nfs/dbraw/zinc/46/21/72/583462172.db2.gz GPHKOFVMCXTOPK-OCAPTIKFSA-N 0 0 179.219 0.791 10 0 ACAERN COCCN1C(=O)[C@H]2CC[C@H]2C1=O 883063752 583462414 /nfs/dbraw/zinc/46/24/14/583462414.db2.gz BIPWIZNTGWGJEL-KNVOCYPGSA-N 0 0 183.207 0.028 10 0 ACAERN O=C(NCC1CC1)N1CC=C[C@H]1CO 883094937 583462483 /nfs/dbraw/zinc/46/24/83/583462483.db2.gz PHKVERXWRSBRFS-VIFPVBQESA-N 0 0 196.250 0.339 10 0 ACAERN CNCc1nc([C@H](OC)C2CC2)no1 131246429 583462888 /nfs/dbraw/zinc/46/28/88/583462888.db2.gz CHSGDHIVHXKGAP-MRVPVSSYSA-N 0 0 197.238 0.887 10 0 ACAERN CNCc1nc([C@@H](OC)C2CC2)no1 131246611 583463459 /nfs/dbraw/zinc/46/34/59/583463459.db2.gz CHSGDHIVHXKGAP-QMMMGPOBSA-N 0 0 197.238 0.887 10 0 ACAERN CON(C)CCNCc1cocn1 883172067 583463669 /nfs/dbraw/zinc/46/36/69/583463669.db2.gz SLWOYRLZDVQBCG-UHFFFAOYSA-N 0 0 185.227 0.257 10 0 ACAERN CNC(=O)CN[C@@H](C)c1cncs1 132144114 583466983 /nfs/dbraw/zinc/46/69/83/583466983.db2.gz UGIXVIYPSZZBCM-LURJTMIESA-N 0 0 199.279 0.540 10 0 ACAERN CCC(=O)NOCCOC 132908192 583469971 /nfs/dbraw/zinc/46/99/71/583469971.db2.gz AMMPWRMXSGPOHQ-UHFFFAOYSA-N 0 0 147.174 0.091 10 0 ACAERN C/C=C/C(=O)NCC1(CCO)CC1 133177764 583471193 /nfs/dbraw/zinc/47/11/93/583471193.db2.gz SHWUQZQSKVVHAF-NSCUHMNNSA-N 0 0 183.251 0.841 10 0 ACAERN CCNC(=O)c1cn(C)nc1OC 883955336 583471617 /nfs/dbraw/zinc/47/16/17/583471617.db2.gz GYBGPLAHIKGKKS-UHFFFAOYSA-N 0 0 183.211 0.178 10 0 ACAERN CCOc1n[nH]c(NC(=O)CC)n1 133394021 583471925 /nfs/dbraw/zinc/47/19/25/583471925.db2.gz XFRSAXOKBPAANK-UHFFFAOYSA-N 0 0 184.199 0.552 10 0 ACAERN CC[C@H](C)C(=O)N[C@@]1(C)CCNC1=O 889043177 583472218 /nfs/dbraw/zinc/47/22/18/583472218.db2.gz YEFUVSQADROKQU-XVKPBYJWSA-N 0 0 198.266 0.427 10 0 ACAERN CC[S@@](=O)CC[NH2+][C@H](C)COC 133515452 583472224 /nfs/dbraw/zinc/47/22/24/583472224.db2.gz VWJHWYKYDBHBDZ-PELKAZGASA-N 0 0 193.312 0.380 10 0 ACAERN CC[C@@H](C)C(=O)N[C@@]1(C)CCNC1=O 889043176 583472497 /nfs/dbraw/zinc/47/24/97/583472497.db2.gz YEFUVSQADROKQU-XCBNKYQSSA-N 0 0 198.266 0.427 10 0 ACAERN CC[C@@H](C)C(=O)N[C@]1(C)CCNC1=O 889043174 583472623 /nfs/dbraw/zinc/47/26/23/583472623.db2.gz YEFUVSQADROKQU-GMSGAONNSA-N 0 0 198.266 0.427 10 0 ACAERN CC[C@H](C)C(=O)N[C@]1(C)CCNC1=O 889043175 583472716 /nfs/dbraw/zinc/47/27/16/583472716.db2.gz YEFUVSQADROKQU-OIBJUYFYSA-N 0 0 198.266 0.427 10 0 ACAERN O=C(N1CC[NH2+]CC1)C1(C2CC2)CC1 884008034 583473093 /nfs/dbraw/zinc/47/30/93/583473093.db2.gz ZQZKJFXHYLDZMB-UHFFFAOYSA-N 0 0 194.278 0.608 10 0 ACAERN [NH3+][C@@H](CC[C@@H]1CCCC1=O)C(=O)[O-] 133900032 583473344 /nfs/dbraw/zinc/47/33/44/583473344.db2.gz DVAXVYPQILQXOE-BQBZGAKWSA-N 0 0 185.223 0.548 10 0 ACAERN [NH3+][C@@H](CC[C@H]1CCCC1=O)C(=O)[O-] 133899838 583473355 /nfs/dbraw/zinc/47/33/55/583473355.db2.gz DVAXVYPQILQXOE-RQJHMYQMSA-N 0 0 185.223 0.548 10 0 ACAERN COC(=O)[C@H](N)CCCCC(C)=O 133970612 583473394 /nfs/dbraw/zinc/47/33/94/583473394.db2.gz OOZIMSAFKVFSGL-MRVPVSSYSA-N 0 0 187.239 0.636 10 0 ACAERN CCCC(=O)C[C@@H](N)C(=O)OC 133953012 583473429 /nfs/dbraw/zinc/47/34/29/583473429.db2.gz NUJIJNMEBDHJTK-SSDOTTSWSA-N 0 0 173.212 0.246 10 0 ACAERN CC[C@H](C)C(=O)C[C@H]([NH3+])C(=O)[O-] 133905338 583473483 /nfs/dbraw/zinc/47/34/83/583473483.db2.gz AQKHYVPJWSODBC-WDSKDSINSA-N 0 0 173.212 0.404 10 0 ACAERN CC[C@@H](C)C(=O)C[C@@H](N)C(=O)OC 133964987 583473523 /nfs/dbraw/zinc/47/35/23/583473523.db2.gz GIXZGRLQLHQVME-RNFRBKRXSA-N 0 0 187.239 0.492 10 0 ACAERN CC[C@H](C)C(=O)C[C@@H](N)C(=O)OC 133965196 583473660 /nfs/dbraw/zinc/47/36/60/583473660.db2.gz GIXZGRLQLHQVME-NKWVEPMBSA-N 0 0 187.239 0.492 10 0 ACAERN CC[C@@H](C)C(=O)C[C@H]([NH3+])C(=O)[O-] 133905140 583473841 /nfs/dbraw/zinc/47/38/41/583473841.db2.gz AQKHYVPJWSODBC-RITPCOANSA-N 0 0 173.212 0.404 10 0 ACAERN CC[C@H](C)C(=O)C[C@@H]([NH3+])C(=O)[O-] 133905738 583473907 /nfs/dbraw/zinc/47/39/07/583473907.db2.gz AQKHYVPJWSODBC-NTSWFWBYSA-N 0 0 173.212 0.404 10 0 ACAERN CCCC(=O)C[C@H](N)C(=O)OC 133952847 583473914 /nfs/dbraw/zinc/47/39/14/583473914.db2.gz NUJIJNMEBDHJTK-ZETCQYMHSA-N 0 0 173.212 0.246 10 0 ACAERN CC[C@@H](C)C(=O)C[C@@H]([NH3+])C(=O)[O-] 133905522 583473950 /nfs/dbraw/zinc/47/39/50/583473950.db2.gz AQKHYVPJWSODBC-PHDIDXHHSA-N 0 0 173.212 0.404 10 0 ACAERN COC(=O)[C@@H](N)CC(=O)C(C)C 133945660 583473966 /nfs/dbraw/zinc/47/39/66/583473966.db2.gz CTTMORDTJPGKDB-LURJTMIESA-N 0 0 173.212 0.102 10 0 ACAERN [NH3+][C@H](CC[C@H]1CCCC1=O)C(=O)[O-] 133900236 583473993 /nfs/dbraw/zinc/47/39/93/583473993.db2.gz DVAXVYPQILQXOE-RNFRBKRXSA-N 0 0 185.223 0.548 10 0 ACAERN COCCOC(=O)c1ncccc1N 133830356 583474018 /nfs/dbraw/zinc/47/40/18/583474018.db2.gz ZZRKVIGDNHGYMP-UHFFFAOYSA-N 0 0 196.206 0.467 10 0 ACAERN COC(=O)/C=C1/CCCOC1 133867483 583474076 /nfs/dbraw/zinc/47/40/76/583474076.db2.gz HUQJZKZVSGPJNS-ALCCZGGFSA-N 0 0 156.181 0.896 10 0 ACAERN CC[C@@H](C)C(=O)C[C@H](N)C(=O)OC 133964545 583474189 /nfs/dbraw/zinc/47/41/89/583474189.db2.gz GIXZGRLQLHQVME-RQJHMYQMSA-N 0 0 187.239 0.492 10 0 ACAERN CC[C@H](C)C(=O)C[C@H](N)C(=O)OC 133964741 583474198 /nfs/dbraw/zinc/47/41/98/583474198.db2.gz GIXZGRLQLHQVME-BQBZGAKWSA-N 0 0 187.239 0.492 10 0 ACAERN [NH3+][C@H](CC[C@@H]1CCCC1=O)C(=O)[O-] 133900435 583474226 /nfs/dbraw/zinc/47/42/26/583474226.db2.gz DVAXVYPQILQXOE-NKWVEPMBSA-N 0 0 185.223 0.548 10 0 ACAERN COC(=O)[C@@H](N)CCCCC(C)=O 133970454 583474229 /nfs/dbraw/zinc/47/42/29/583474229.db2.gz OOZIMSAFKVFSGL-QMMMGPOBSA-N 0 0 187.239 0.636 10 0 ACAERN Cc1noc(NCc2cncnc2)n1 134432158 583476968 /nfs/dbraw/zinc/47/69/68/583476968.db2.gz FPIRTNKREJYGFD-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN CCc1nccc(N(C)[C@@H](C)CO)n1 884498891 583478084 /nfs/dbraw/zinc/47/80/84/583478084.db2.gz OFTTUHDAIPQEDK-QMMMGPOBSA-N 0 0 195.266 0.856 10 0 ACAERN CCc1nccc(N(C)[C@H](C)CO)n1 884499820 583478281 /nfs/dbraw/zinc/47/82/81/583478281.db2.gz OFTTUHDAIPQEDK-MRVPVSSYSA-N 0 0 195.266 0.856 10 0 ACAERN CCOC(=O)/C=C\Cn1cncn1 215616664 583479235 /nfs/dbraw/zinc/47/92/35/583479235.db2.gz QGLWXVFFVQXQNI-ARJAWSKDSA-N 0 0 181.195 0.397 10 0 ACAERN CCc1nccc(N2CC=CCN2)n1 884562971 583480323 /nfs/dbraw/zinc/48/03/23/583480323.db2.gz PUPRZFANWNOHGL-UHFFFAOYSA-N 0 0 190.250 0.920 10 0 ACAERN CCc1nccc(N[C@@H]2CC[C@H]2O)n1 884537109 583480524 /nfs/dbraw/zinc/48/05/24/583480524.db2.gz QTLPKUHKMPQVRC-HTQZYQBOSA-N 0 0 193.250 0.974 10 0 ACAERN c1cnnc(N2C[C@H]3C[C@H]3C2)c1 884589817 583480927 /nfs/dbraw/zinc/48/09/27/583480927.db2.gz JRGGMNTYCUHSCB-OCAPTIKFSA-N 0 0 161.208 0.933 10 0 ACAERN COc1ccnc(N2C[C@H]3C[C@H]3C2)n1 884587277 583480933 /nfs/dbraw/zinc/48/09/33/583480933.db2.gz FIOUHTSAOLVVKU-OCAPTIKFSA-N 0 0 191.234 0.941 10 0 ACAERN Cc1nnc(N2C[C@H]3C[C@H]3C2)nc1C 884589764 583481066 /nfs/dbraw/zinc/48/10/66/583481066.db2.gz IEFCJMBCDALYEK-DTORHVGOSA-N 0 0 190.250 0.945 10 0 ACAERN c1cnc(N2C[C@H]3C[C@H]3C2)cn1 884587142 583481161 /nfs/dbraw/zinc/48/11/61/583481161.db2.gz BMHABXCPOSEUNW-OCAPTIKFSA-N 0 0 161.208 0.933 10 0 ACAERN Cn1ccnc(N2C[C@H]3C[C@H]3C2)c1=O 884588443 583481167 /nfs/dbraw/zinc/48/11/67/583481167.db2.gz HUDOLRVMUAUKEK-OCAPTIKFSA-N 0 0 191.234 0.236 10 0 ACAERN Fc1cnc(N[C@@]23COC[C@@H]2C3)cn1 884601009 583481605 /nfs/dbraw/zinc/48/16/05/583481605.db2.gz YUHGLQGIBQCARB-RCOVLWMOSA-N 0 0 195.197 0.817 10 0 ACAERN CC(=O)COC(=O)COC1CC1 884653336 583482160 /nfs/dbraw/zinc/48/21/60/583482160.db2.gz AJMQCPHADUKOAR-UHFFFAOYSA-N 0 0 172.180 0.298 10 0 ACAERN CC(=O)[C@@H](C)OC(=O)COC1CC1 884654514 583482318 /nfs/dbraw/zinc/48/23/18/583482318.db2.gz UGCMCMPBVMQPMR-SSDOTTSWSA-N 0 0 186.207 0.686 10 0 ACAERN CC(=O)[C@H](C)OC(=O)COC1CC1 884654515 583482370 /nfs/dbraw/zinc/48/23/70/583482370.db2.gz UGCMCMPBVMQPMR-ZETCQYMHSA-N 0 0 186.207 0.686 10 0 ACAERN C/C=C/C=C/C(=O)NC1(CO)CC1 135360093 583483037 /nfs/dbraw/zinc/48/30/37/583483037.db2.gz IXWOLCIRHCMQID-MQQKCMAXSA-N 0 0 181.235 0.760 10 0 ACAERN C/C=C/C(=O)NC(C)(C)[C@@H](C)O 135361210 583483042 /nfs/dbraw/zinc/48/30/42/583483042.db2.gz VSRCBKHAJYUVNW-WEWAHIQMSA-N 0 0 171.240 0.838 10 0 ACAERN C/C=C/C(=O)NCC[S@](=O)CC 135351903 583483074 /nfs/dbraw/zinc/48/30/74/583483074.db2.gz RRZMHBOXIKMMHA-PYEVWLCESA-N 0 0 189.280 0.447 10 0 ACAERN CCCCC(=O)N[C@@]1(C)CCNC1=O 889044612 583483088 /nfs/dbraw/zinc/48/30/88/583483088.db2.gz NSLKVEZEJCOYGO-JTQLQIEISA-N 0 0 198.266 0.571 10 0 ACAERN CC(C)C(=O)N[C@]1(C)CCNC1=O 889044136 583483153 /nfs/dbraw/zinc/48/31/53/583483153.db2.gz CDXMLCGLGCFMPX-SECBINFHSA-N 0 0 184.239 0.037 10 0 ACAERN C/C=C/C(=O)NCC[S@@](=O)CC 135351922 583483155 /nfs/dbraw/zinc/48/31/55/583483155.db2.gz RRZMHBOXIKMMHA-OGOUPESXSA-N 0 0 189.280 0.447 10 0 ACAERN C=CC(=O)Nc1nc(C)ns1 135392176 583483163 /nfs/dbraw/zinc/48/31/63/583483163.db2.gz TZDABCRTHOLTBN-UHFFFAOYSA-N 0 0 169.209 0.971 10 0 ACAERN CC/C=C(/C)C(=O)NC1(CO)CC1 135358061 583483182 /nfs/dbraw/zinc/48/31/82/583483182.db2.gz OJOVQOZPJFAZQF-YWEYNIOJSA-N 0 0 183.251 0.984 10 0 ACAERN CCCCC(=O)N[C@]1(C)CCNC1=O 889044613 583483220 /nfs/dbraw/zinc/48/32/20/583483220.db2.gz NSLKVEZEJCOYGO-SNVBAGLBSA-N 0 0 198.266 0.571 10 0 ACAERN CC(C)C(=O)N[C@@]1(C)CCNC1=O 889044137 583483264 /nfs/dbraw/zinc/48/32/64/583483264.db2.gz CDXMLCGLGCFMPX-VIFPVBQESA-N 0 0 184.239 0.037 10 0 ACAERN CCOCC[S@](=O)CC 216149185 583483306 /nfs/dbraw/zinc/48/33/06/583483306.db2.gz DPPZMJYWIBMIHU-SECBINFHSA-N 0 0 150.243 0.792 10 0 ACAERN CCOCC[S@@](=O)CC 216149140 583483353 /nfs/dbraw/zinc/48/33/53/583483353.db2.gz DPPZMJYWIBMIHU-VIFPVBQESA-N 0 0 150.243 0.792 10 0 ACAERN C/C=C/C(=O)NC(C)(C)[C@H](C)O 135361232 583483367 /nfs/dbraw/zinc/48/33/67/583483367.db2.gz VSRCBKHAJYUVNW-XPPMVYLVSA-N 0 0 171.240 0.838 10 0 ACAERN COC(=O)COC(=O)c1cc(C)co1 884709381 583483456 /nfs/dbraw/zinc/48/34/56/583483456.db2.gz FAKNIYFKWUBUKK-UHFFFAOYSA-N 0 0 198.174 0.918 10 0 ACAERN CC=CC(=O)Nc1nc(OCC)n[nH]1 135361679 583483672 /nfs/dbraw/zinc/48/36/72/583483672.db2.gz PUCKEVZRWBXOSB-HWKANZROSA-N 0 0 196.210 0.718 10 0 ACAERN C=CC(=O)Nc1nnc(C)o1 135391893 583483712 /nfs/dbraw/zinc/48/37/12/583483712.db2.gz FXVURTFTTWSRSO-UHFFFAOYSA-N 0 0 153.141 0.503 10 0 ACAERN Cc1coc(C(=O)OCCO)c1 884711861 583484058 /nfs/dbraw/zinc/48/40/58/583484058.db2.gz ALXGXLAMBYMCRZ-UHFFFAOYSA-N 0 0 170.164 0.737 10 0 ACAERN C[C@H]1CCC(=O)CN1C(=O)C(C)(C)O 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/nfs/dbraw/zinc/50/41/01/583504101.db2.gz AMTNRWGUYGEPMK-ZYUZMQFOSA-N 0 0 197.278 0.920 10 0 ACAERN CC(=O)N[C@H](C)C(=O)OCC(F)F 221008815 583504450 /nfs/dbraw/zinc/50/44/50/583504450.db2.gz MEIRDLWUVKVTSJ-SCSAIBSYSA-N 0 0 195.165 0.319 10 0 ACAERN CCCOC(=O)[C@H](C)OC(C)=O 140041863 583504743 /nfs/dbraw/zinc/50/47/43/583504743.db2.gz HWYMVIVIHYHBMA-LURJTMIESA-N 0 0 174.196 0.891 10 0 ACAERN O=C([O-])N1CC[N@@H+]2CCCC[C@@H]2C1 139752431 583504797 /nfs/dbraw/zinc/50/47/97/583504797.db2.gz DESCLMQRWYDEMW-MRVPVSSYSA-N 0 0 184.239 0.835 10 0 ACAERN CCCOC(=O)[C@@H](C)OC(C)=O 140041727 583504914 /nfs/dbraw/zinc/50/49/14/583504914.db2.gz HWYMVIVIHYHBMA-ZCFIWIBFSA-N 0 0 174.196 0.891 10 0 ACAERN COc1ccnc(C(=O)N(C)OC)c1 139732545 583504982 /nfs/dbraw/zinc/50/49/82/583504982.db2.gz CGRKISNUSZJARP-UHFFFAOYSA-N 0 0 196.206 0.724 10 0 ACAERN CCCOC(=O)C(C)(C)O 140021797 583505374 /nfs/dbraw/zinc/50/53/74/583505374.db2.gz CSRFYVKSQFVNST-UHFFFAOYSA-N 0 0 146.186 0.711 10 0 ACAERN NC(=O)CC(=O)N1CCCCCCC1 221932963 583507080 /nfs/dbraw/zinc/50/70/80/583507080.db2.gz MJWRQGMCBGWVBP-UHFFFAOYSA-N 0 0 198.266 0.655 10 0 ACAERN COC(=O)/C(C)=C/COC(C)=O 222022909 583506959 /nfs/dbraw/zinc/50/69/59/583506959.db2.gz NKZWWDNGQJVEPX-GQCTYLIASA-N 0 0 172.180 0.669 10 0 ACAERN O=c1[nH][nH]c2c1CC1(CC2)OCCO1 887284830 583508172 /nfs/dbraw/zinc/50/81/72/583508172.db2.gz ALCNUXBZDBHCJE-ZCFIWIBFSA-N 0 0 196.206 0.015 10 0 ACAERN COC(=O)[C@@H](F)CNC(=O)C(C)C 887273809 583507506 /nfs/dbraw/zinc/50/75/06/583507506.db2.gz BOLVWXZPWNDTTA-LURJTMIESA-N 0 0 191.202 0.270 10 0 ACAERN COC(=O)/C(C)=C\COC(C)=O 222022961 583507794 /nfs/dbraw/zinc/50/77/94/583507794.db2.gz NKZWWDNGQJVEPX-XQRVVYSFSA-N 0 0 172.180 0.669 10 0 ACAERN CC(C)=CC(=O)N[C@@]1(C)CCNC1=O 889047013 583508110 /nfs/dbraw/zinc/50/81/10/583508110.db2.gz RMNWAOFABKLLDZ-JTQLQIEISA-N 0 0 196.250 0.347 10 0 ACAERN CC(C)=CC(=O)N[C@]1(C)CCNC1=O 889047014 583508220 /nfs/dbraw/zinc/50/82/20/583508220.db2.gz RMNWAOFABKLLDZ-SNVBAGLBSA-N 0 0 196.250 0.347 10 0 ACAERN CC(C)(C)NC(=O)N1CC=C[C@@H]1CO 887339660 583508260 /nfs/dbraw/zinc/50/82/60/583508260.db2.gz VWPJCJYXVOEXFX-MRVPVSSYSA-N 0 0 198.266 0.727 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]1CNC(=O)C(C)C 887274478 583508377 /nfs/dbraw/zinc/50/83/77/583508377.db2.gz UFEZGMICZXXZBB-HTQZYQBOSA-N 0 0 199.250 0.568 10 0 ACAERN O=c1[nH][nH]c2c1CC1(CC2)OCCO1 887284829 583508524 /nfs/dbraw/zinc/50/85/24/583508524.db2.gz ALCNUXBZDBHCJE-LURJTMIESA-N 0 0 196.206 0.015 10 0 ACAERN CC[S@](=O)Cc1n[nH]cc1C 887376224 583508955 /nfs/dbraw/zinc/50/89/55/583508955.db2.gz RMEIAQLWJHIVBI-NSHDSACASA-N 0 0 172.253 0.987 10 0 ACAERN CC[S@@](=O)Cc1n[nH]cc1C 887376223 583509155 /nfs/dbraw/zinc/50/91/55/583509155.db2.gz RMEIAQLWJHIVBI-LLVKDONJSA-N 0 0 172.253 0.987 10 0 ACAERN O=c1cc(Cl)n2nc[nH]c2n1 261493180 583509218 /nfs/dbraw/zinc/50/92/18/583509218.db2.gz ZJLDKKXBLBNNBJ-UHFFFAOYSA-N 0 0 170.559 0.483 10 0 ACAERN C[C@H](O)C(=O)NCC(C)(C)C1CC1 887373893 583509242 /nfs/dbraw/zinc/50/92/42/583509242.db2.gz XDIRLMXBKRFBKM-ZETCQYMHSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@@H](O)C(=O)NCC(C)(C)C1CC1 887373892 583509325 /nfs/dbraw/zinc/50/93/25/583509325.db2.gz XDIRLMXBKRFBKM-SSDOTTSWSA-N 0 0 185.267 0.920 10 0 ACAERN CCC(C)(C)C(=O)N[C@H]1CCNC1=O 222906100 583509702 /nfs/dbraw/zinc/50/97/02/583509702.db2.gz XBYJPTXCDUKOQG-ZETCQYMHSA-N 0 0 198.266 0.427 10 0 ACAERN COC(=O)NCCOC(=O)C(C)C 223745610 583509879 /nfs/dbraw/zinc/50/98/79/583509879.db2.gz HUQUCMJLXGNVAJ-UHFFFAOYSA-N 0 0 189.211 0.542 10 0 ACAERN CCN(C)C(=O)[C@@H]1CC[C@H](C(N)=O)C1 888069439 583510250 /nfs/dbraw/zinc/51/02/50/583510250.db2.gz JTQFLXGDAQERGG-JGVFFNPUSA-N 0 0 198.266 0.366 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)Nc1nnn(C)n1 889625966 583511915 /nfs/dbraw/zinc/51/19/15/583511915.db2.gz MFOQLEZXTVXJCK-PHDIDXHHSA-N 0 0 195.226 0.195 10 0 ACAERN C[C@@H](O)C(=O)Nc1ccnn1C1CC1 889686548 583512435 /nfs/dbraw/zinc/51/24/35/583512435.db2.gz RRHPDMVITUDCMO-ZCFIWIBFSA-N 0 0 195.222 0.537 10 0 ACAERN CSCC(=O)NCc1cn(C)cn1 890120384 583512463 /nfs/dbraw/zinc/51/24/63/583512463.db2.gz ZKXXCLDWKVDMHR-UHFFFAOYSA-N 0 0 199.279 0.399 10 0 ACAERN C[C@H](O)C(=O)Nc1ccnn1C1CC1 889686547 583512491 /nfs/dbraw/zinc/51/24/91/583512491.db2.gz RRHPDMVITUDCMO-LURJTMIESA-N 0 0 195.222 0.537 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NC1CC(CCO)C1 889967378 583512859 /nfs/dbraw/zinc/51/28/59/583512859.db2.gz VRPAFCHBFRXYSZ-NFTFJBJSSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NC1CC(CCO)C1 889967379 583512935 /nfs/dbraw/zinc/51/29/35/583512935.db2.gz VRPAFCHBFRXYSZ-SEZDTBSWSA-N 0 0 197.278 0.920 10 0 ACAERN CN(C#N)C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21 890138566 583513688 /nfs/dbraw/zinc/51/36/88/583513688.db2.gz CVVBZAWCNFGNGN-XHNCKOQMSA-N 0 0 194.234 0.741 10 0 ACAERN C[C@@]1([C@@H]([NH3+])c2nnn[n-]2)CCCCO1 953071627 1443067955 /nfs/dbraw/zinc/06/79/55/1443067955.db2.gz DSNWHTRVUMMGGQ-XPUUQOCRSA-N 0 0 197.242 0.159 10 0 ACAERN Cc1ccc(CCn2[n-]nnc2=[NH2+])o1 689842724 1443088985 /nfs/dbraw/zinc/08/89/85/1443088985.db2.gz JHVDUNHLKBSPQW-UHFFFAOYSA-N 0 0 193.210 0.230 10 0 ACAERN C[C@H]1CCC[N@H+](Cc2nnn[n-]2)C1 95160604 1443141095 /nfs/dbraw/zinc/14/10/95/1443141095.db2.gz XAOFJRXAIQVTSP-ZETCQYMHSA-N 0 0 181.243 0.432 10 0 ACAERN C1C[C@@H]([NH2+]Cc2nnn[n-]2)C2(C1)CC2 706597620 1443147799 /nfs/dbraw/zinc/14/77/99/1443147799.db2.gz VPILZYZVUUQEKU-SSDOTTSWSA-N 0 0 193.254 0.622 10 0 ACAERN CCN(c1nnn[n-]1)C(C)(C)C 693745619 1443174091 /nfs/dbraw/zinc/17/40/91/1443174091.db2.gz PDEWTNONCICQMG-UHFFFAOYSA-N 0 0 169.232 0.825 10 0 ACAERN CCC1(C[NH2+]Cc2nnn[n-]2)CC1 687534824 1443178545 /nfs/dbraw/zinc/17/85/45/1443178545.db2.gz ZCKWYLUTYQSOLO-UHFFFAOYSA-N 0 0 181.243 0.480 10 0 ACAERN C[C@H](c1cncs1)n1[n-]nnc1=[NH2+] 953081548 1443184081 /nfs/dbraw/zinc/18/40/81/1443184081.db2.gz WVKRRCLZPZKYCB-SCSAIBSYSA-N 0 0 196.239 0.151 10 0 ACAERN C[C@H]([NH2+][C@@H]1C[C@H](C)[C@@H]1C)c1nnn[n-]1 307041538 1443205729 /nfs/dbraw/zinc/20/57/29/1443205729.db2.gz LAJBVLUNCDVBMB-DKXJUACHSA-N 0 0 195.270 0.895 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CC[C@H]2CCC[C@H]21 707844234 1443207929 /nfs/dbraw/zinc/20/79/29/1443207929.db2.gz XRPQMOZQLQIFJM-ZXFLCMHBSA-N 0 0 193.254 0.564 10 0 ACAERN CC(C)[C@H]1C[C@H](n2[n-]nnc2=[NH2+])CO1 691466390 1443219976 /nfs/dbraw/zinc/21/99/76/1443219976.db2.gz CUYRSRALAKOMSM-NKWVEPMBSA-N 0 0 197.242 0.072 10 0 ACAERN CC1(C)CC([NH2+]Cc2nnn[n-]2)C1 205560269 1443224260 /nfs/dbraw/zinc/22/42/60/1443224260.db2.gz VOCBSTJOEVFDIV-UHFFFAOYSA-N 0 0 181.243 0.478 10 0 ACAERN C[NH2+][C@@H](c1nnn[n-]1)C1CCCC1 84446837 1443242408 /nfs/dbraw/zinc/24/24/08/1443242408.db2.gz LUDPQIRJIRFMOF-SSDOTTSWSA-N 0 0 181.243 0.650 10 0 ACAERN CC(C)C[C@@H]1C[NH2+]C[C@@H]1c1nnn[n-]1 136927924 1443247438 /nfs/dbraw/zinc/24/74/38/1443247438.db2.gz DQYXECHFBDDSEZ-SFYZADRCSA-N 0 0 195.270 0.549 10 0 ACAERN CC(C)C1CC(n2[n-]nnc2=[NH2+])C1 642875243 1443253776 /nfs/dbraw/zinc/25/37/76/1443253776.db2.gz QDTKDZNWYQLCQL-UHFFFAOYSA-N 0 0 181.243 0.693 10 0 ACAERN CC(C)[NH2+][C@H](C)c1nnn[n-]1 44923164 1443276930 /nfs/dbraw/zinc/27/69/30/1443276930.db2.gz JGBKJFFFGNBCDP-RXMQYKEDSA-N 0 0 155.205 0.259 10 0 ACAERN COC(C)(C)CN(C)c1nnn[n-]1 693728292 1443295226 /nfs/dbraw/zinc/29/52/26/1443295226.db2.gz YPSFIVAQPRNKDS-UHFFFAOYSA-N 0 0 185.231 0.061 10 0 ACAERN C[C@H]1CCN(c2nnn[n-]2)C1 144870421 1443323789 /nfs/dbraw/zinc/32/37/89/1443323789.db2.gz ZATCQLQJJCBUAO-YFKPBYRVSA-N 0 0 153.189 0.046 10 0 ACAERN CSC1CC([NH2+]Cc2nnn[n-]2)C1 706890475 1443346551 /nfs/dbraw/zinc/34/65/51/1443346551.db2.gz ZJKDGBLHXSRUPF-UHFFFAOYSA-N 0 0 199.283 0.183 10 0 ACAERN CC(C)(Cn1[n-]nnc1=[NH2+])C1CC1 885395339 1443365383 /nfs/dbraw/zinc/36/53/83/1443365383.db2.gz QDNSYENAARMNNY-UHFFFAOYSA-N 0 0 181.243 0.522 10 0 ACAERN CC1(C)CC[C@H](CNc2nnn[n-]2)O1 693731776 1443372409 /nfs/dbraw/zinc/37/24/09/1443372409.db2.gz XVSTUIXRPGISJH-ZCFIWIBFSA-N 0 0 197.242 0.569 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1[NH+]=c1nn[n-]n1C 716624727 1443375410 /nfs/dbraw/zinc/37/54/10/1443375410.db2.gz OGEQHCXVUIXRFT-KVPKETBZSA-N 0 0 193.254 0.088 10 0 ACAERN COCC(C)(C)CCn1[n-]nnc1=[NH2+] 718766276 1443382362 /nfs/dbraw/zinc/38/23/62/1443382362.db2.gz WCMBMCNCARFZJF-UHFFFAOYSA-N 0 0 199.258 0.148 10 0 ACAERN CC[C@@]([NH3+])(c1nnn[n-]1)C(C)C 40396937 1443462456 /nfs/dbraw/zinc/46/24/56/1443462456.db2.gz BLLANKZRVZUOHY-ZETCQYMHSA-N 0 0 169.232 0.420 10 0 ACAERN C[C@@H]([NH2+]C1CC1)c1nnn[n-]1 84426737 1443496121 /nfs/dbraw/zinc/49/61/21/1443496121.db2.gz ZVVYWGSAQAZDQZ-SCSAIBSYSA-N 0 0 153.189 0.013 10 0 ACAERN [NH2+]=c1nn[n-]n1C1CC2(CSC2)C1 642870325 1443497717 /nfs/dbraw/zinc/49/77/17/1443497717.db2.gz HCSKIQUCQKGRJV-UHFFFAOYSA-N 0 0 197.267 0.154 10 0 ACAERN C[C@@H]1C[C@]1(C)[C@@H]([NH3+])c1nnn[n-]1 714666256 1443498553 /nfs/dbraw/zinc/49/85/53/1443498553.db2.gz LXABCBNWLPTWGQ-ZDLURKLDSA-N 0 0 167.216 0.246 10 0 ACAERN CCCCOCCCNc1nnn[n-]1 693737409 1443503194 /nfs/dbraw/zinc/50/31/94/1443503194.db2.gz BDHKAUYUSLOYTC-UHFFFAOYSA-N 0 0 199.258 0.818 10 0 ACAERN CCC1(CC)CN(c2nnn[n-]2)C1 693727810 1443503415 /nfs/dbraw/zinc/50/34/15/1443503415.db2.gz PKBWLJZIYOXGBH-UHFFFAOYSA-N 0 0 181.243 0.826 10 0 ACAERN C[C@@]([NH3+])(c1nnn[n-]1)C1CCCC1 54082326 1443507932 /nfs/dbraw/zinc/50/79/32/1443507932.db2.gz YWMPFMYYUFXYNM-QMMMGPOBSA-N 0 0 181.243 0.564 10 0 ACAERN CCC[C@H](C)[C@H]([NH3+])c1nnn[n-]1 49954484 1443513037 /nfs/dbraw/zinc/51/30/37/1443513037.db2.gz VPVYZIYRSPFTCF-WDSKDSINSA-N 0 0 169.232 0.636 10 0 ACAERN C[C@H]1CC(n2[n-]nnc2=[NH2+])C[C@H](C)O1 694756279 1443519819 /nfs/dbraw/zinc/51/98/19/1443519819.db2.gz VPHSDTBKTUYPHD-WDSKDSINSA-N 0 0 197.242 0.214 10 0 ACAERN CCC[NH2+]CCCCc1nn[n-]n1 708182614 1443522065 /nfs/dbraw/zinc/52/20/65/1443522065.db2.gz RPNVECRKPUKWHU-UHFFFAOYSA-N 0 0 183.259 0.522 10 0 ACAERN CCC(F)(F)CCn1[n-]nnc1=[NH2+] 697979929 1443522430 /nfs/dbraw/zinc/52/24/30/1443522430.db2.gz BLQZSTPQQQGGJV-UHFFFAOYSA-N 0 0 191.185 0.521 10 0 ACAERN O[C@@H]1CCC[C@H](CNc2nnn[n-]2)C1 693729752 1443536495 /nfs/dbraw/zinc/53/64/95/1443536495.db2.gz KSYOYFBUPCDDEV-NKWVEPMBSA-N 0 0 197.242 0.163 10 0 ACAERN C[C@H]([NH2+]C1CCC1)c1nnn[n-]1 44926878 1443571741 /nfs/dbraw/zinc/57/17/41/1443571741.db2.gz ZKLILGZWPXFATR-YFKPBYRVSA-N 0 0 167.216 0.403 10 0 ACAERN CC(C)CC[NH2+][C@H](C)c1nnn[n-]1 44888888 1443585327 /nfs/dbraw/zinc/58/53/27/1443585327.db2.gz SSPSNWTVEPZRBH-SSDOTTSWSA-N 0 0 183.259 0.896 10 0 ACAERN COCC(C)(C)N(C)c1nnn[n-]1 693660490 1443587808 /nfs/dbraw/zinc/58/78/08/1443587808.db2.gz SFQKAAMYSRMBGE-UHFFFAOYSA-N 0 0 185.231 0.061 10 0 ACAERN C[C@@H](Nc1nnn[n-]1)[C@@H]1CCCOC1 693682645 1443587834 /nfs/dbraw/zinc/58/78/34/1443587834.db2.gz FTBAPSLNSYRPCT-RNFRBKRXSA-N 0 0 197.242 0.427 10 0 ACAERN C[NH2+][C@H](c1nnn[n-]1)C(C)C 84426935 1443597187 /nfs/dbraw/zinc/59/71/87/1443597187.db2.gz QHQZGCVYNMRTFM-YFKPBYRVSA-N 0 0 155.205 0.116 10 0 ACAERN CCC[C@H]([NH2+]C)c1nnn[n-]1 84426937 1443597491 /nfs/dbraw/zinc/59/74/91/1443597491.db2.gz JQKWVXNYROXKQN-YFKPBYRVSA-N 0 0 155.205 0.260 10 0 ACAERN C[C@@H]1CC[C@@H](C)[C@]([NH3+])(c2nnn[n-]2)C1 82861850 1443607755 /nfs/dbraw/zinc/60/77/55/1443607755.db2.gz PKGNSYREOYDUTK-BHNWBGBOSA-N 0 0 195.270 0.810 10 0 ACAERN C[C@H]1CCC[C@@H](Cn2[n-]nnc2=[NH2+])O1 688939753 1443619921 /nfs/dbraw/zinc/61/99/21/1443619921.db2.gz CYBMSXLPIFEFFL-BQBZGAKWSA-N 0 0 197.242 0.043 10 0 ACAERN CC(C)[C@@H]1COC[C@H]1Nc1nnn[n-]1 693661114 1443635427 /nfs/dbraw/zinc/63/54/27/1443635427.db2.gz XAYQGMGKVRFBBW-NKWVEPMBSA-N 0 0 197.242 0.283 10 0 ACAERN CCC[C@@](C)([NH3+])c1nnn[n-]1 40397003 1443643561 /nfs/dbraw/zinc/64/35/61/1443643561.db2.gz HTICMVPCHSWJNA-ZCFIWIBFSA-N 0 0 155.205 0.174 10 0 ACAERN C[C@@H]([NH2+]C[C@H]1CC1(C)C)c1nnn[n-]1 700674139 1443650155 /nfs/dbraw/zinc/65/01/55/1443650155.db2.gz WLRHNNLHEZDZET-RNFRBKRXSA-N 0 0 195.270 0.896 10 0 ACAERN [NH2+]=c1nn[n-]n1C1(C2CC2)CCC1 642876534 1443667234 /nfs/dbraw/zinc/66/72/34/1443667234.db2.gz JXRGSQKVYITSRT-UHFFFAOYSA-N 0 0 179.227 0.375 10 0 ACAERN C[C@H](Nc1nnn[n-]1)c1cn(C)cn1 710148360 1443679474 /nfs/dbraw/zinc/67/94/74/1443679474.db2.gz 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PNSIUJQCTSYCSS-JTQLQIEISA-N 0 0 196.250 0.545 10 0 ACAERN Cc1ccnc(NC[C@@](C)(O)CO)c1 85253226 491027529 /nfs/dbraw/zinc/02/75/29/491027529.db2.gz PNSIUJQCTSYCSS-SNVBAGLBSA-N 0 0 196.250 0.545 10 0 ACAERN C[C@@](O)(CO)CNc1ccccn1 85253304 491027538 /nfs/dbraw/zinc/02/75/38/491027538.db2.gz LHEQMMUVGOFREU-VIFPVBQESA-N 0 0 182.223 0.237 10 0 ACAERN Cc1cccc(NC[C@@](C)(O)CO)n1 85253274 491027563 /nfs/dbraw/zinc/02/75/63/491027563.db2.gz BHHMFZQIBOFBKB-SNVBAGLBSA-N 0 0 196.250 0.545 10 0 ACAERN Cc1cccc(NC[C@](C)(O)CO)n1 85253272 491027567 /nfs/dbraw/zinc/02/75/67/491027567.db2.gz BHHMFZQIBOFBKB-JTQLQIEISA-N 0 0 196.250 0.545 10 0 ACAERN COc1cc(NCC[C@@H](C)O)ncn1 85485144 491027714 /nfs/dbraw/zinc/02/77/14/491027714.db2.gz OAKHZJFWGMPFFS-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN Cc1cc(=O)n(CC(=O)C(C)C)cn1 86276906 491028854 /nfs/dbraw/zinc/02/88/54/491028854.db2.gz DSYBKLWPNNRSDB-UHFFFAOYSA-N 0 0 194.234 0.777 10 0 ACAERN Cn1cc(NCC(C)(C)O)cn1 86778859 491029216 /nfs/dbraw/zinc/02/92/16/491029216.db2.gz RHXUAYVELXKNCX-UHFFFAOYSA-N 0 0 169.228 0.603 10 0 ACAERN Cn1ccc(NCc2ncccn2)n1 86780399 491029308 /nfs/dbraw/zinc/02/93/08/491029308.db2.gz AIMARYOIMKMENE-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN OC[C@H]1CN(c2ccccn2)CCO1 86831507 491029341 /nfs/dbraw/zinc/02/93/41/491029341.db2.gz HCTVJUKTZLQYRZ-SECBINFHSA-N 0 0 194.234 0.279 10 0 ACAERN OC[C@@H]1CN(c2ccccn2)CCO1 86831506 491029446 /nfs/dbraw/zinc/02/94/46/491029446.db2.gz HCTVJUKTZLQYRZ-VIFPVBQESA-N 0 0 194.234 0.279 10 0 ACAERN C[C@]1(C(=O)NC2COC2)CCCO1 87230390 491029940 /nfs/dbraw/zinc/02/99/40/491029940.db2.gz QCGUIGXKFDCBHY-SECBINFHSA-N 0 0 185.223 0.071 10 0 ACAERN CCNC(=O)C[C@H](C)COC 87232376 491029950 /nfs/dbraw/zinc/02/99/50/491029950.db2.gz CKIHYZVYCXXRHC-ZETCQYMHSA-N 0 0 159.229 0.795 10 0 ACAERN CCNC(=O)C[C@@H](C)COC 87232375 491029961 /nfs/dbraw/zinc/02/99/61/491029961.db2.gz CKIHYZVYCXXRHC-SSDOTTSWSA-N 0 0 159.229 0.795 10 0 ACAERN C[C@@]1(C(=O)NCCCO)CCCO1 87230405 491029983 /nfs/dbraw/zinc/02/99/83/491029983.db2.gz VVSFLWWZFMHENB-VIFPVBQESA-N 0 0 187.239 0.054 10 0 ACAERN C[C@]1(C(=O)NCCCO)CCCO1 87230404 491030014 /nfs/dbraw/zinc/03/00/14/491030014.db2.gz VVSFLWWZFMHENB-SECBINFHSA-N 0 0 187.239 0.054 10 0 ACAERN C[C@@]1(C(=O)NC2COC2)CCCO1 87230391 491030034 /nfs/dbraw/zinc/03/00/34/491030034.db2.gz QCGUIGXKFDCBHY-VIFPVBQESA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@H]1C(=O)N([C@H]2CCOC2)C(=O)N1C 87312848 491030597 /nfs/dbraw/zinc/03/05/97/491030597.db2.gz GYGYXNVJYLDHQC-RQJHMYQMSA-N 0 0 198.222 0.058 10 0 ACAERN CC[C@H]1NC(=O)N([C@H]2CCOC2)C1=O 87312686 491030655 /nfs/dbraw/zinc/03/06/55/491030655.db2.gz JMDUGCFHKQQECU-NKWVEPMBSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@@H](CCCO)NC(=O)[C@@H]1C[C@H]1C 87360997 491030735 /nfs/dbraw/zinc/03/07/35/491030735.db2.gz RWKKGQVNIGWMAA-HRDYMLBCSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@@H](CCCO)NC(=O)[C@H]1C[C@@H]1C 87360996 491030766 /nfs/dbraw/zinc/03/07/66/491030766.db2.gz RWKKGQVNIGWMAA-CIUDSAMLSA-N 0 0 185.267 0.920 10 0 ACAERN CC[C@H](NC(=O)c1nnc[nH]1)C(C)C 87443355 491030908 /nfs/dbraw/zinc/03/09/08/491030908.db2.gz QWTOEISJZHXKIG-ZETCQYMHSA-N 0 0 196.254 0.969 10 0 ACAERN CC[C@@H](NC(=O)c1nnc[nH]1)C(C)C 87443358 491030954 /nfs/dbraw/zinc/03/09/54/491030954.db2.gz QWTOEISJZHXKIG-SSDOTTSWSA-N 0 0 196.254 0.969 10 0 ACAERN CC(C)[C@H](C)CNC(=O)c1nnc[nH]1 87444721 491031196 /nfs/dbraw/zinc/03/11/96/491031196.db2.gz YJRCOFNULPACDT-SSDOTTSWSA-N 0 0 196.254 0.827 10 0 ACAERN CC(C)[C@@H](C)CNC(=O)c1nnc[nH]1 87444719 491031201 /nfs/dbraw/zinc/03/12/01/491031201.db2.gz YJRCOFNULPACDT-ZETCQYMHSA-N 0 0 196.254 0.827 10 0 ACAERN CC[C@@H](C)C(=O)Cn1cnccc1=O 87536499 491031464 /nfs/dbraw/zinc/03/14/64/491031464.db2.gz PTRHILZOWDKQAZ-MRVPVSSYSA-N 0 0 194.234 0.859 10 0 ACAERN CC[C@H](C)C(=O)Cn1cnccc1=O 87536500 491031478 /nfs/dbraw/zinc/03/14/78/491031478.db2.gz PTRHILZOWDKQAZ-QMMMGPOBSA-N 0 0 194.234 0.859 10 0 ACAERN CC1(O)CCN(c2cccnn2)CC1 87781048 491032109 /nfs/dbraw/zinc/03/21/09/491032109.db2.gz MKZAHVURAGXRGO-UHFFFAOYSA-N 0 0 193.250 0.828 10 0 ACAERN CC(C)OCCN(C)S(C)(=O)=O 87782012 491032150 /nfs/dbraw/zinc/03/21/50/491032150.db2.gz TZOKENIVVNZMSO-UHFFFAOYSA-N 0 0 195.284 0.303 10 0 ACAERN Cn1ccnc1CNCCF 87775157 491032219 /nfs/dbraw/zinc/03/22/19/491032219.db2.gz ASDSNIQQRIZWHA-UHFFFAOYSA-N 0 0 157.192 0.479 10 0 ACAERN c1cnnc(N[C@H]2CCOC2)c1 87787831 491032398 /nfs/dbraw/zinc/03/23/98/491032398.db2.gz OHHSDQCAGMDIGD-ZETCQYMHSA-N 0 0 165.196 0.677 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@H](O)C2)O1 87924200 491032428 /nfs/dbraw/zinc/03/24/28/491032428.db2.gz CJWQJMMBSGBXEF-VGMNWLOBSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)N2CC[C@@H](O)C2)O1 87924193 491032454 /nfs/dbraw/zinc/03/24/54/491032454.db2.gz CJWQJMMBSGBXEF-YIZRAAEISA-N 0 0 199.250 0.147 10 0 ACAERN C[C@H]1CC[C@H](C(=O)N2CC[C@H](O)C2)O1 87924199 491032462 /nfs/dbraw/zinc/03/24/62/491032462.db2.gz CJWQJMMBSGBXEF-XHNCKOQMSA-N 0 0 199.250 0.147 10 0 ACAERN CCNc1cncc(OCCO)n1 87841544 491032465 /nfs/dbraw/zinc/03/24/65/491032465.db2.gz RERJOVOHKOZMNU-UHFFFAOYSA-N 0 0 183.211 0.280 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](O)C2)O1 87924198 491032474 /nfs/dbraw/zinc/03/24/74/491032474.db2.gz CJWQJMMBSGBXEF-HRDYMLBCSA-N 0 0 199.250 0.147 10 0 ACAERN CCOCCN(C)C(=O)COC 87979435 491032503 /nfs/dbraw/zinc/03/25/03/491032503.db2.gz ICWXEKMFGAYLHO-UHFFFAOYSA-N 0 0 175.228 0.128 10 0 ACAERN C[C@H]1CC[C@H](C(=O)N2CC[C@@H](O)C2)O1 87924191 491032505 /nfs/dbraw/zinc/03/25/05/491032505.db2.gz CJWQJMMBSGBXEF-DJLDLDEBSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](O)C2)O1 87924190 491032519 /nfs/dbraw/zinc/03/25/19/491032519.db2.gz CJWQJMMBSGBXEF-IWSPIJDZSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@@H](O)C2)O1 87924192 491032528 /nfs/dbraw/zinc/03/25/28/491032528.db2.gz CJWQJMMBSGBXEF-HLTSFMKQSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)N2CC[C@H](O)C2)O1 87924201 491032554 /nfs/dbraw/zinc/03/25/54/491032554.db2.gz CJWQJMMBSGBXEF-CIUDSAMLSA-N 0 0 199.250 0.147 10 0 ACAERN NC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 88022753 491032576 /nfs/dbraw/zinc/03/25/76/491032576.db2.gz NRFDFOCTPYUDAD-WCBMZHEXSA-N 0 0 198.266 0.692 10 0 ACAERN NC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 88022754 491032586 /nfs/dbraw/zinc/03/25/86/491032586.db2.gz NRFDFOCTPYUDAD-SCZZXKLOSA-N 0 0 198.266 0.692 10 0 ACAERN NC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 88022752 491032620 /nfs/dbraw/zinc/03/26/20/491032620.db2.gz NRFDFOCTPYUDAD-WPRPVWTQSA-N 0 0 198.266 0.692 10 0 ACAERN NC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 88022755 491032634 /nfs/dbraw/zinc/03/26/34/491032634.db2.gz NRFDFOCTPYUDAD-PSASIEDQSA-N 0 0 198.266 0.692 10 0 ACAERN Nc1n[nH]c(SCCCF)n1 88025535 491032757 /nfs/dbraw/zinc/03/27/57/491032757.db2.gz HRFVHPHEAXCCOU-UHFFFAOYSA-N 0 0 176.220 0.839 10 0 ACAERN O=C(C1CCC1)N1CCO[C@@H](CO)C1 88093047 491032852 /nfs/dbraw/zinc/03/28/52/491032852.db2.gz HQFICOICYJMEFS-SECBINFHSA-N 0 0 199.250 0.006 10 0 ACAERN O=C(C1CCC1)N1CCO[C@H](CO)C1 88093046 491032892 /nfs/dbraw/zinc/03/28/92/491032892.db2.gz HQFICOICYJMEFS-VIFPVBQESA-N 0 0 199.250 0.006 10 0 ACAERN O=C(CC1CC1)N1CCO[C@@H](CO)C1 88093306 491032984 /nfs/dbraw/zinc/03/29/84/491032984.db2.gz ASXXXBIHNBIZDQ-SECBINFHSA-N 0 0 199.250 0.006 10 0 ACAERN OC[C@@H]1CN(CCCF)CCO1 88094120 491033030 /nfs/dbraw/zinc/03/30/30/491033030.db2.gz YZVLSNTYWAMGCD-QMMMGPOBSA-N 0 0 177.219 0.039 10 0 ACAERN O=C(CC1CC1)N1CCO[C@H](CO)C1 88093305 491033153 /nfs/dbraw/zinc/03/31/53/491033153.db2.gz ASXXXBIHNBIZDQ-VIFPVBQESA-N 0 0 199.250 0.006 10 0 ACAERN OC[C@H]1CN(CCCF)CCO1 88094121 491033207 /nfs/dbraw/zinc/03/32/07/491033207.db2.gz YZVLSNTYWAMGCD-MRVPVSSYSA-N 0 0 177.219 0.039 10 0 ACAERN C[C@@H](O)CNC(=O)[C@@H]1CC[C@@H](C)O1 88141828 491033227 /nfs/dbraw/zinc/03/32/27/491033227.db2.gz NOZHKMMKOZHUNZ-PRJMDXOYSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@@H](CO)NC(=O)[C@H]1CC[C@H](C)O1 88141823 491033240 /nfs/dbraw/zinc/03/32/40/491033240.db2.gz ZMOUTXVZWBJVNG-BIIVOSGPSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H]1CC[C@H](C(=O)NCCCO)O1 88141807 491033262 /nfs/dbraw/zinc/03/32/62/491033262.db2.gz WXSMORZYTCYWMC-JGVFFNPUSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1CC[C@@H](C)O1 88141824 491033267 /nfs/dbraw/zinc/03/32/67/491033267.db2.gz ZMOUTXVZWBJVNG-RNJXMRFFSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)NCCCO)O1 88141809 491033270 /nfs/dbraw/zinc/03/32/70/491033270.db2.gz WXSMORZYTCYWMC-YUMQZZPRSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@H](O)CNC(=O)[C@H]1CC[C@@H](C)O1 88141826 491033277 /nfs/dbraw/zinc/03/32/77/491033277.db2.gz NOZHKMMKOZHUNZ-BWZBUEFSSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)NCCCO)O1 88141808 491033280 /nfs/dbraw/zinc/03/32/80/491033280.db2.gz WXSMORZYTCYWMC-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1CC[C@H](C)O1 88141825 491033295 /nfs/dbraw/zinc/03/32/95/491033295.db2.gz ZMOUTXVZWBJVNG-FXQIFTODSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)NC[C@@H](C)O)O1 88141829 491033309 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491052216 /nfs/dbraw/zinc/05/22/16/491052216.db2.gz LPOMANBGKNATRA-UHFFFAOYSA-N 0 0 162.152 0.835 10 0 ACAERN C[C@H]1C[C@H](O)CN1C(=O)[C@H]1CCCO1 306668450 491054461 /nfs/dbraw/zinc/05/44/61/491054461.db2.gz WJPMQYOLYKYOAW-XHNCKOQMSA-N 0 0 199.250 0.147 10 0 ACAERN CC[C@H]1CN(c2cccnn2)C[C@@H]1O 306666144 491054462 /nfs/dbraw/zinc/05/44/62/491054462.db2.gz ZAJCPIIPCVMFMJ-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN CNC(=O)CC(=O)NC(C)(C)C 306491779 491052226 /nfs/dbraw/zinc/05/22/26/491052226.db2.gz MFUWYHWFDMRHAN-UHFFFAOYSA-N 0 0 172.228 0.037 10 0 ACAERN Cn1nnnc1NCCC1(F)CCC1 306635943 491054214 /nfs/dbraw/zinc/05/42/14/491054214.db2.gz ANPCAUXCCOENHH-UHFFFAOYSA-N 0 0 199.233 0.904 10 0 ACAERN CC1CC(C(=O)N2CC[NH2+]C[C@H]2C)C1 306496462 491052284 /nfs/dbraw/zinc/05/22/84/491052284.db2.gz DOPGTSJACKYUQN-HWOCKDDLSA-N 0 0 196.294 0.853 10 0 ACAERN O=C(c1cocn1)N1CC(F)(F)C1 306501524 491052363 /nfs/dbraw/zinc/05/23/63/491052363.db2.gz AEAFNGDCSRHCKY-UHFFFAOYSA-N 0 0 188.133 0.766 10 0 ACAERN C[C@@H](C(=O)Nc1cnoc1)N(C)C 306505004 491052373 /nfs/dbraw/zinc/05/23/73/491052373.db2.gz SBOKSHVDWVKTNJ-LURJTMIESA-N 0 0 183.211 0.563 10 0 ACAERN C[C@H]1CCN(c2nnnn2C)[C@H]1C 306505348 491052384 /nfs/dbraw/zinc/05/23/84/491052384.db2.gz FGZFKLBRONKECN-BQBZGAKWSA-N 0 0 181.243 0.445 10 0 ACAERN C[C@H]1CCN(c2nnnn2C)[C@@H]1C 306505349 491052385 /nfs/dbraw/zinc/05/23/85/491052385.db2.gz FGZFKLBRONKECN-NKWVEPMBSA-N 0 0 181.243 0.445 10 0 ACAERN C[C@H]1[C@H](C)CCN1c1nnnn1C 306505351 491052407 /nfs/dbraw/zinc/05/24/07/491052407.db2.gz FGZFKLBRONKECN-RQJHMYQMSA-N 0 0 181.243 0.445 10 0 ACAERN CCn1nnnc1-c1ccccn1 306645463 491054257 /nfs/dbraw/zinc/05/42/57/491054257.db2.gz APTSXVRDJPDGQF-UHFFFAOYSA-N 0 0 175.195 0.755 10 0 ACAERN Cc1nccc(N[C@@H]2[C@H]3COC[C@H]32)n1 306635163 491054260 /nfs/dbraw/zinc/05/42/60/491054260.db2.gz YNLAAYLDIZCGGE-MBTKJCJQSA-N 0 0 191.234 0.842 10 0 ACAERN CCS(=O)(=O)NCCCF 306635481 491054264 /nfs/dbraw/zinc/05/42/64/491054264.db2.gz AACHYOVGOBTEJS-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/05/43/26/491054326.db2.gz BZDFSAWZOQVWOY-PHDIDXHHSA-N 0 0 192.222 0.396 10 0 ACAERN CC(=O)N[C@H](C)Cc1cc(C)n[nH]1 306536476 491052829 /nfs/dbraw/zinc/05/28/29/491052829.db2.gz NDDNIHMSLKYUNU-ZCFIWIBFSA-N 0 0 181.239 0.785 10 0 ACAERN C[C@H](O)CNC(=O)N[C@@H]1CC[C@H]1C 306538602 491052846 /nfs/dbraw/zinc/05/28/46/491052846.db2.gz PCWLQLYCPGTQGT-GJMOJQLCSA-N 0 0 186.255 0.465 10 0 ACAERN CC(=O)N(C)[C@H]1CC[C@H](O)CC1 306547189 491052910 /nfs/dbraw/zinc/05/29/10/491052910.db2.gz DZQKRCBMXXHDAH-KYZUINATSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)C(C)(C)C(N)=O 306649758 491054332 /nfs/dbraw/zinc/05/43/32/491054332.db2.gz FFJJQKDOUIFWSO-RITPCOANSA-N 0 0 184.239 0.023 10 0 ACAERN CC1(C[N@@H+]2CCO[C@H](CO)C2)CC1 306543858 491052918 /nfs/dbraw/zinc/05/29/18/491052918.db2.gz SYRFZEHTIPUSQH-VIFPVBQESA-N 0 0 185.267 0.480 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C(C)(C)C(N)=O 306649761 491054336 /nfs/dbraw/zinc/05/43/36/491054336.db2.gz FFJJQKDOUIFWSO-WDSKDSINSA-N 0 0 184.239 0.023 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@](C)(O)C1 306545013 491052961 /nfs/dbraw/zinc/05/29/61/491052961.db2.gz ZZSQPBAMAJCIGT-NRPADANISA-N 0 0 183.251 0.626 10 0 ACAERN CC1(C[N@@H+]2CCO[C@@H](CO)C2)CC1 306543857 491052967 /nfs/dbraw/zinc/05/29/67/491052967.db2.gz SYRFZEHTIPUSQH-SECBINFHSA-N 0 0 185.267 0.480 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C(C)(C)C(N)=O 306649752 491054341 /nfs/dbraw/zinc/05/43/41/491054341.db2.gz FFJJQKDOUIFWSO-NTSWFWBYSA-N 0 0 184.239 0.023 10 0 ACAERN CCC(=O)Nc1nnc(OC)s1 306548964 491053101 /nfs/dbraw/zinc/05/31/01/491053101.db2.gz PSHNENQRRGFKMQ-UHFFFAOYSA-N 0 0 187.224 0.895 10 0 ACAERN Cc1nsc(N2C[C@@H](C)[C@@H](O)C2)n1 306581657 491053721 /nfs/dbraw/zinc/05/37/21/491053721.db2.gz ZUBZCOUZUNAEAP-VDTYLAMSSA-N 0 0 199.279 0.664 10 0 ACAERN COCC(=O)N1CC(C)(F)C1 306549957 491053126 /nfs/dbraw/zinc/05/31/26/491053126.db2.gz YWZSQLXLRPCVQG-UHFFFAOYSA-N 0 0 161.176 0.203 10 0 ACAERN Cc1nsc(N2C[C@H](C)[C@@H](O)C2)n1 306581655 491053728 /nfs/dbraw/zinc/05/37/28/491053728.db2.gz ZUBZCOUZUNAEAP-FSPLSTOPSA-N 0 0 199.279 0.664 10 0 ACAERN C[C@@H](O)C(=O)NC(C)(C)C(F)F 306551283 491053139 /nfs/dbraw/zinc/05/31/39/491053139.db2.gz XAOAXQFPHQQWAL-SCSAIBSYSA-N 0 0 181.182 0.527 10 0 ACAERN Cc1nsc(N2C[C@H](C)[C@H](O)C2)n1 306581654 491053740 /nfs/dbraw/zinc/05/37/40/491053740.db2.gz ZUBZCOUZUNAEAP-CAHLUQPWSA-N 0 0 199.279 0.664 10 0 ACAERN Cc1nnc(N[C@@H]2C[C@H]2CO)nc1C 306586460 491053752 /nfs/dbraw/zinc/05/37/52/491053752.db2.gz KZGITCFZYDCMKF-JGVFFNPUSA-N 0 0 194.238 0.281 10 0 ACAERN Cc1nsc(N2C[C@@H](O)[C@H](C)C2)n1 306581656 491053754 /nfs/dbraw/zinc/05/37/54/491053754.db2.gz ZUBZCOUZUNAEAP-IYSWYEEDSA-N 0 0 199.279 0.664 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 306571948 491053360 /nfs/dbraw/zinc/05/33/60/491053360.db2.gz OOSLCKAWCUXTPZ-HXFLIBJXSA-N 0 0 183.251 0.936 10 0 ACAERN CO[C@@H](C)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 306571951 491053392 /nfs/dbraw/zinc/05/33/92/491053392.db2.gz OOSLCKAWCUXTPZ-RBXMUDONSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)NCc1cn[nH]n1 306569943 491053395 /nfs/dbraw/zinc/05/33/95/491053395.db2.gz MATYHXKCGFQPDB-VDTYLAMSSA-N 0 0 180.211 0.077 10 0 ACAERN CO[C@@H](C)C(=O)N[C@H]1[C@H]2CCC[C@H]21 306571950 491053397 /nfs/dbraw/zinc/05/33/97/491053397.db2.gz OOSLCKAWCUXTPZ-MAUMQABQSA-N 0 0 183.251 0.936 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1[C@H]2CCC[C@H]21 306571949 491053437 /nfs/dbraw/zinc/05/34/37/491053437.db2.gz OOSLCKAWCUXTPZ-LURQLKTLSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NCc1cn[nH]n1 306569941 491053451 /nfs/dbraw/zinc/05/34/51/491053451.db2.gz MATYHXKCGFQPDB-CAHLUQPWSA-N 0 0 180.211 0.077 10 0 ACAERN CC1CC(C(=O)N2CC[C@@H](O)C2)C1 306570674 491053478 /nfs/dbraw/zinc/05/34/78/491053478.db2.gz NHTOQPMUJUDXPG-AMDVSUOASA-N 0 0 183.251 0.626 10 0 ACAERN OCCN1Cc2cccnc2C1 306579439 491053662 /nfs/dbraw/zinc/05/36/62/491053662.db2.gz XDMJZJPYOKODMX-UHFFFAOYSA-N 0 0 164.208 0.390 10 0 ACAERN O=c1[nH]c(NCCF)nc2n[nH]cc12 306598047 491053883 /nfs/dbraw/zinc/05/38/83/491053883.db2.gz XDVVPXFWENSZOO-UHFFFAOYSA-N 0 0 197.173 0.440 10 0 ACAERN O=C(NCc1cn[nH]n1)c1ccco1 306611806 491053961 /nfs/dbraw/zinc/05/39/61/491053961.db2.gz MDESHUGZTAXJBY-UHFFFAOYSA-N 0 0 192.178 0.328 10 0 ACAERN Cc1nnnn1-c1ncc(Cl)cn1 307196861 491059253 /nfs/dbraw/zinc/05/92/53/491059253.db2.gz UROIMSVRZTVSST-UHFFFAOYSA-N 0 0 196.601 0.414 10 0 ACAERN NC(=O)CN1CC[C@@H](C(F)F)C1 306689462 491054535 /nfs/dbraw/zinc/05/45/35/491054535.db2.gz KVJUKERDQCTKPU-RXMQYKEDSA-N 0 0 178.182 0.059 10 0 ACAERN CC(C)(O)C(=O)N1CCCCCO1 306688498 491054599 /nfs/dbraw/zinc/05/45/99/491054599.db2.gz JIFIDNUAWSTLBC-UHFFFAOYSA-N 0 0 187.239 0.701 10 0 ACAERN NC(=O)CN1CC[C@H](C(F)F)C1 306689463 491054627 /nfs/dbraw/zinc/05/46/27/491054627.db2.gz KVJUKERDQCTKPU-YFKPBYRVSA-N 0 0 178.182 0.059 10 0 ACAERN CC(=O)Nc1cnccc1CO 306690408 491054637 /nfs/dbraw/zinc/05/46/37/491054637.db2.gz MKZNZQMIGKNGBL-UHFFFAOYSA-N 0 0 166.180 0.532 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@H]1CC[C@@H]1C 306693948 491054708 /nfs/dbraw/zinc/05/47/08/491054708.db2.gz RYLYTVVFSBWDKW-XHNCKOQMSA-N 0 0 185.267 0.918 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H]1CC[C@@H]1C 306693945 491054711 /nfs/dbraw/zinc/05/47/11/491054711.db2.gz RYLYTVVFSBWDKW-DJLDLDEBSA-N 0 0 185.267 0.918 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H]1CC[C@H]1C 306693947 491054774 /nfs/dbraw/zinc/05/47/74/491054774.db2.gz RYLYTVVFSBWDKW-IWSPIJDZSA-N 0 0 185.267 0.918 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@H]1CC[C@H]1C 306693946 491054793 /nfs/dbraw/zinc/05/47/93/491054793.db2.gz RYLYTVVFSBWDKW-HRDYMLBCSA-N 0 0 185.267 0.918 10 0 ACAERN C[C@H](NC(=O)[C@@H](C)O)[C@H]1CCCO1 306703368 491054837 /nfs/dbraw/zinc/05/48/37/491054837.db2.gz ARFRBMXRZGFDNY-XLPZGREQSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H](NC(=O)[C@@H](C)O)[C@@H]1CCCO1 306703363 491054885 /nfs/dbraw/zinc/05/48/85/491054885.db2.gz ARFRBMXRZGFDNY-RNJXMRFFSA-N 0 0 187.239 0.051 10 0 ACAERN COCc1nc(-c2ncc[nH]2)no1 306704587 491054924 /nfs/dbraw/zinc/05/49/24/491054924.db2.gz 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CO[C@]1(C(=O)N[C@@H]2C[C@@H]2C)CCOC1 307191763 491059188 /nfs/dbraw/zinc/05/91/88/491059188.db2.gz AQBFEWDHOLUALD-QXFUBDJGSA-N 0 0 199.250 0.317 10 0 ACAERN C[C@H](O)C(=O)N[C@H](C)[C@@H]1CCCO1 307187959 491059197 /nfs/dbraw/zinc/05/91/97/491059197.db2.gz ARFRBMXRZGFDNY-CSMHCCOUSA-N 0 0 187.239 0.051 10 0 ACAERN O=S(=O)(CCF)[C@H]1CCOC1 307188533 491059202 /nfs/dbraw/zinc/05/92/02/491059202.db2.gz BPVLCENDUOUJAI-LURJTMIESA-N 0 0 182.216 0.160 10 0 ACAERN CO[C@]1(C(=O)N[C@H]2C[C@H]2C)CCOC1 307191759 491059207 /nfs/dbraw/zinc/05/92/07/491059207.db2.gz AQBFEWDHOLUALD-KHQFGBGNSA-N 0 0 199.250 0.317 10 0 ACAERN O=S(=O)(CCF)[C@@H]1CCOC1 307188534 491059211 /nfs/dbraw/zinc/05/92/11/491059211.db2.gz BPVLCENDUOUJAI-ZCFIWIBFSA-N 0 0 182.216 0.160 10 0 ACAERN O=C(NCCF)[C@H]1CCCOCC1 307232891 491059753 /nfs/dbraw/zinc/05/97/53/491059753.db2.gz CBHZJBLYCORXPQ-QMMMGPOBSA-N 0 0 189.230 0.889 10 0 ACAERN CC(C)=CCn1cc(C(N)=O)cn1 307255966 491059788 /nfs/dbraw/zinc/05/97/88/491059788.db2.gz AOHCVUNXRIKZSE-UHFFFAOYSA-N 0 0 179.223 0.948 10 0 ACAERN O=C(NCCF)[C@@H]1CCCOCC1 307232890 491059872 /nfs/dbraw/zinc/05/98/72/491059872.db2.gz CBHZJBLYCORXPQ-MRVPVSSYSA-N 0 0 189.230 0.889 10 0 ACAERN C[C@@H](NC(=O)c1ccon1)C(C)(C)O 307239183 491059881 /nfs/dbraw/zinc/05/98/81/491059881.db2.gz PGSHRZKFYQVKIX-ZCFIWIBFSA-N 0 0 198.222 0.564 10 0 ACAERN COCC(=O)Nc1ccnnc1C 307500836 491063032 /nfs/dbraw/zinc/06/30/32/491063032.db2.gz HWYBQYRGXINKSN-UHFFFAOYSA-N 0 0 181.195 0.370 10 0 ACAERN C[C@H]1C[C@@H](C)[N@@H+]1[C@H]1CCN(C)C1=O 307272425 491060100 /nfs/dbraw/zinc/06/01/00/491060100.db2.gz IZRYURIRPMMABP-YIZRAAEISA-N 0 0 182.267 0.700 10 0 ACAERN Cc1noc(Cc2cncnc2)n1 307281235 491060129 /nfs/dbraw/zinc/06/01/29/491060129.db2.gz GYZXRJDVUUKXDY-UHFFFAOYSA-N 0 0 176.179 0.759 10 0 ACAERN C[C@H]1C[C@@H](C)[N@@H+]1[C@@H]1CCN(C)C1=O 307272423 491060130 /nfs/dbraw/zinc/06/01/30/491060130.db2.gz IZRYURIRPMMABP-HRDYMLBCSA-N 0 0 182.267 0.700 10 0 ACAERN C[C@H](CO)C[N@@H+]1CCO[C@H](C)[C@@H]1C 307268879 491060145 /nfs/dbraw/zinc/06/01/45/491060145.db2.gz LTZUOHJVYMIGBF-LPEHRKFASA-N 0 0 187.283 0.724 10 0 ACAERN C[C@H](CO)C[N@@H+]1CCO[C@H](C)[C@H]1C 307268878 491060156 /nfs/dbraw/zinc/06/01/56/491060156.db2.gz LTZUOHJVYMIGBF-IVZWLZJFSA-N 0 0 187.283 0.724 10 0 ACAERN C[C@H](CO)C[N@@H+]1CCO[C@@H](C)[C@@H]1C 307268877 491060159 /nfs/dbraw/zinc/06/01/59/491060159.db2.gz LTZUOHJVYMIGBF-GUBZILKMSA-N 0 0 187.283 0.724 10 0 ACAERN C[C@H](CO)C[N@@H+]1CCO[C@@H](C)[C@H]1C 307268876 491060185 /nfs/dbraw/zinc/06/01/85/491060185.db2.gz LTZUOHJVYMIGBF-AEJSXWLSSA-N 0 0 187.283 0.724 10 0 ACAERN OC[C@]1(F)CCN(CC2(F)CC2)C1 307300736 491060372 /nfs/dbraw/zinc/06/03/72/491060372.db2.gz SSYXWTAKYYCZRY-VIFPVBQESA-N 0 0 191.221 0.895 10 0 ACAERN C[C@@H]1COCC[C@@H]1C(=O)NCCF 307302390 491060415 /nfs/dbraw/zinc/06/04/15/491060415.db2.gz VGDPHZWGPDYVDI-SFYZADRCSA-N 0 0 189.230 0.745 10 0 ACAERN OC[C@@]1(F)CCN(CC2(F)CC2)C1 307300734 491060421 /nfs/dbraw/zinc/06/04/21/491060421.db2.gz SSYXWTAKYYCZRY-SECBINFHSA-N 0 0 191.221 0.895 10 0 ACAERN C[C@H]1COCC[C@H]1C(=O)NCCF 307302389 491060429 /nfs/dbraw/zinc/06/04/29/491060429.db2.gz VGDPHZWGPDYVDI-JGVFFNPUSA-N 0 0 189.230 0.745 10 0 ACAERN C[C@@H]1COCC[C@H]1C(=O)NCCF 307302388 491060434 /nfs/dbraw/zinc/06/04/34/491060434.db2.gz VGDPHZWGPDYVDI-HTQZYQBOSA-N 0 0 189.230 0.745 10 0 ACAERN C[C@H]1COCC[C@@H]1C(=O)NCCF 307302391 491060468 /nfs/dbraw/zinc/06/04/68/491060468.db2.gz VGDPHZWGPDYVDI-YUMQZZPRSA-N 0 0 189.230 0.745 10 0 ACAERN O=C(Cn1ccnc1)NC1CCC1 307307638 491060513 /nfs/dbraw/zinc/06/05/13/491060513.db2.gz ZAIJGTIDICWZFU-UHFFFAOYSA-N 0 0 179.223 0.552 10 0 ACAERN NC(=O)N1CCC[C@H](OC(F)F)C1 307307608 491060579 /nfs/dbraw/zinc/06/05/79/491060579.db2.gz YZHGZUZEMAIJGY-YFKPBYRVSA-N 0 0 194.181 0.769 10 0 ACAERN NC(=O)N1CCC[C@@H](OC(F)F)C1 307307598 491060591 /nfs/dbraw/zinc/06/05/91/491060591.db2.gz YZHGZUZEMAIJGY-RXMQYKEDSA-N 0 0 194.181 0.769 10 0 ACAERN C[C@@H](NC(=O)c1cn[nH]c1)C(C)(C)O 307323341 491060643 /nfs/dbraw/zinc/06/06/43/491060643.db2.gz CLORGMJCGFMQEW-ZCFIWIBFSA-N 0 0 197.238 0.299 10 0 ACAERN CC(=O)N1C[C@H](O)CC(F)(F)C1 307324594 491060705 /nfs/dbraw/zinc/06/07/05/491060705.db2.gz DXNBDFNMTAZNKS-ZCFIWIBFSA-N 0 0 179.166 0.235 10 0 ACAERN CC(=O)N1C[C@@H](O)CC(F)(F)C1 307324593 491060714 /nfs/dbraw/zinc/06/07/14/491060714.db2.gz DXNBDFNMTAZNKS-LURJTMIESA-N 0 0 179.166 0.235 10 0 ACAERN CC1CN(C(=O)c2csnn2)C1 307324635 491060717 /nfs/dbraw/zinc/06/07/17/491060717.db2.gz SCIUJBOTTNTFFZ-UHFFFAOYSA-N 0 0 183.236 0.630 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)N[C@H]1CCOC1 307343067 491060797 /nfs/dbraw/zinc/06/07/97/491060797.db2.gz IGCHWKQDEIIFGG-HRDYMLBCSA-N 0 0 198.266 0.873 10 0 ACAERN C[C@H](NC1CSC1)c1ncnn1C 307343106 491060820 /nfs/dbraw/zinc/06/08/20/491060820.db2.gz IIUPNPGVSDQZBA-LURJTMIESA-N 0 0 198.295 0.581 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)N[C@H]1CCOC1 307343069 491060830 /nfs/dbraw/zinc/06/08/30/491060830.db2.gz IGCHWKQDEIIFGG-VGMNWLOBSA-N 0 0 198.266 0.873 10 0 ACAERN C[C@@H](NC1CSC1)c1ncnn1C 307343107 491060928 /nfs/dbraw/zinc/06/09/28/491060928.db2.gz IIUPNPGVSDQZBA-ZCFIWIBFSA-N 0 0 198.295 0.581 10 0 ACAERN Cc1ncc(CNc2nnco2)cn1 307346378 491060960 /nfs/dbraw/zinc/06/09/60/491060960.db2.gz LSJJDJORPXHHCF-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1nnc(NC[C@@H]2CCC[C@H]2O)o1 307352208 491061035 /nfs/dbraw/zinc/06/10/35/491061035.db2.gz BXVNCAFILVPQND-JGVFFNPUSA-N 0 0 197.238 0.951 10 0 ACAERN Cc1nnc(NC[C@@H]2CCC[C@@H]2O)o1 307352211 491061039 /nfs/dbraw/zinc/06/10/39/491061039.db2.gz BXVNCAFILVPQND-YUMQZZPRSA-N 0 0 197.238 0.951 10 0 ACAERN Cc1nnc(NC[C@H]2CCC[C@H]2O)o1 307352207 491061049 /nfs/dbraw/zinc/06/10/49/491061049.db2.gz BXVNCAFILVPQND-HTQZYQBOSA-N 0 0 197.238 0.951 10 0 ACAERN Cc1nnc(NC[C@H]2CCC[C@@H]2O)o1 307352210 491061051 /nfs/dbraw/zinc/06/10/51/491061051.db2.gz BXVNCAFILVPQND-SFYZADRCSA-N 0 0 197.238 0.951 10 0 ACAERN CNC(=O)Cc1nc(C(C)=O)cs1 307607632 491064746 /nfs/dbraw/zinc/06/47/46/491064746.db2.gz BYKIWCQVZOWXGR-UHFFFAOYSA-N 0 0 198.247 0.634 10 0 ACAERN CCOc1nc(C(=O)NC)co1 307362685 491061099 /nfs/dbraw/zinc/06/10/99/491061099.db2.gz GPALOHJPMZYJOK-UHFFFAOYSA-N 0 0 170.168 0.433 10 0 ACAERN CNC(=O)N[C@@](C)(CO)C(C)C 307362663 491061127 /nfs/dbraw/zinc/06/11/27/491061127.db2.gz GMVOAPDIWHJZQB-QMMMGPOBSA-N 0 0 174.244 0.322 10 0 ACAERN CNC(=O)N[C@](C)(CO)C(C)C 307362662 491061156 /nfs/dbraw/zinc/06/11/56/491061156.db2.gz GMVOAPDIWHJZQB-MRVPVSSYSA-N 0 0 174.244 0.322 10 0 ACAERN O=C(NCc1cn[nH]n1)c1ccoc1 307374419 491061197 /nfs/dbraw/zinc/06/11/97/491061197.db2.gz SUMGXHXUAPQRAD-UHFFFAOYSA-N 0 0 192.178 0.328 10 0 ACAERN CCC(=O)N1CC(F)(F)C[C@@H]1CO 307378193 491061243 /nfs/dbraw/zinc/06/12/43/491061243.db2.gz COUNJXRRPLKTMO-ZCFIWIBFSA-N 0 0 193.193 0.625 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)N1CC(CO)C1 307373253 491061264 /nfs/dbraw/zinc/06/12/64/491061264.db2.gz RYCGJOBODLQBLR-HTRCEHHLSA-N 0 0 184.239 0.029 10 0 ACAERN C[C@@H](NC(=O)c1ccn[nH]1)C(C)(C)O 307377766 491061280 /nfs/dbraw/zinc/06/12/80/491061280.db2.gz XCULJIXBBKYEAQ-ZCFIWIBFSA-N 0 0 197.238 0.299 10 0 ACAERN C[C@@]1(NCc2cocn2)CCOC1 307389857 491061322 /nfs/dbraw/zinc/06/13/22/491061322.db2.gz AAIWHSHJHAHTQA-SECBINFHSA-N 0 0 182.223 0.943 10 0 ACAERN O=C([C@H]1CCCO1)N1CC(F)(F)C1 307404014 491061376 /nfs/dbraw/zinc/06/13/76/491061376.db2.gz CGSBLWPEFTZJQB-ZCFIWIBFSA-N 0 0 191.177 0.643 10 0 ACAERN CNC(=O)Cc1ncccc1F 307412812 491061411 /nfs/dbraw/zinc/06/14/11/491061411.db2.gz IAMWKKPIHHFTSX-UHFFFAOYSA-N 0 0 168.171 0.509 10 0 ACAERN C[C@]1(NCc2cocn2)CCOC1 307389858 491061418 /nfs/dbraw/zinc/06/14/18/491061418.db2.gz AAIWHSHJHAHTQA-VIFPVBQESA-N 0 0 182.223 0.943 10 0 ACAERN CO[C@H]1CCN(Cc2cocn2)C1 307409292 491061433 /nfs/dbraw/zinc/06/14/33/491061433.db2.gz FUDKGVIQRRXUGY-VIFPVBQESA-N 0 0 182.223 0.895 10 0 ACAERN c1nc(CN2CCCOCC2)co1 307458444 491061960 /nfs/dbraw/zinc/06/19/60/491061960.db2.gz DZDPWDHSPBZHHA-UHFFFAOYSA-N 0 0 182.223 0.897 10 0 ACAERN CCCC(=O)N[C@@H]1C[C@H]1CO 307607899 491064788 /nfs/dbraw/zinc/06/47/88/491064788.db2.gz CGXRMYOXGHGDNF-NKWVEPMBSA-N 0 0 157.213 0.284 10 0 ACAERN O=C(NCc1cn[nH]n1)c1ccc[nH]1 307416759 491061621 /nfs/dbraw/zinc/06/16/21/491061621.db2.gz ZIVGWISBFGWZIU-UHFFFAOYSA-N 0 0 191.194 0.063 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H]1C[C@@H]1C 307439972 491061680 /nfs/dbraw/zinc/06/16/80/491061680.db2.gz XMFKEFPTWPZLPQ-XLPZGREQSA-N 0 0 171.240 0.528 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@H]1C[C@@H]1C 307439963 491061682 /nfs/dbraw/zinc/06/16/82/491061682.db2.gz XMFKEFPTWPZLPQ-BIIVOSGPSA-N 0 0 171.240 0.528 10 0 ACAERN O=C(N[C@@H]1C[C@H]1CO)c1nccs1 307444474 491061691 /nfs/dbraw/zinc/06/16/91/491061691.db2.gz DNPYVCIDRBMWEG-NTSWFWBYSA-N 0 0 198.247 0.254 10 0 ACAERN O=C(COC(F)F)Nc1cnoc1 307439630 491061712 /nfs/dbraw/zinc/06/17/12/491061712.db2.gz XFFNIIDNFSHRRE-UHFFFAOYSA-N 0 0 192.121 0.852 10 0 ACAERN C[C@H]1[C@@H](C)O[C@H](C)CN1C(=O)CO 307436859 491061716 /nfs/dbraw/zinc/06/17/16/491061716.db2.gz UGAGTQIMDFXGFV-GJMOJQLCSA-N 0 0 187.239 0.003 10 0 ACAERN C[C@@H]1O[C@H](C)CN(C(=O)CO)[C@@H]1C 307436868 491061724 /nfs/dbraw/zinc/06/17/24/491061724.db2.gz UGAGTQIMDFXGFV-PRJMDXOYSA-N 0 0 187.239 0.003 10 0 ACAERN C[C@@H]1C[C@@H](C)N1Cc1nncn1C 307445644 491061734 /nfs/dbraw/zinc/06/17/34/491061734.db2.gz CNGWUDWBORSBOI-HTQZYQBOSA-N 0 0 180.255 0.798 10 0 ACAERN C[C@H]1C[C@H](C)N1Cc1nncn1C 307445646 491061801 /nfs/dbraw/zinc/06/18/01/491061801.db2.gz CNGWUDWBORSBOI-YUMQZZPRSA-N 0 0 180.255 0.798 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H]1C[C@H]1C 307439966 491061808 /nfs/dbraw/zinc/06/18/08/491061808.db2.gz XMFKEFPTWPZLPQ-BWZBUEFSSA-N 0 0 171.240 0.528 10 0 ACAERN C[C@@H]1O[C@H](C)CN(C(=O)CO)[C@H]1C 307436852 491061810 /nfs/dbraw/zinc/06/18/10/491061810.db2.gz UGAGTQIMDFXGFV-CSMHCCOUSA-N 0 0 187.239 0.003 10 0 ACAERN C[C@@H]1CN(C(=O)CO)[C@H](C)[C@@H](C)O1 307436844 491061815 /nfs/dbraw/zinc/06/18/15/491061815.db2.gz UGAGTQIMDFXGFV-BWZBUEFSSA-N 0 0 187.239 0.003 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@H]1C[C@H]1C 307439969 491061864 /nfs/dbraw/zinc/06/18/64/491061864.db2.gz XMFKEFPTWPZLPQ-GJMOJQLCSA-N 0 0 171.240 0.528 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cncc(C(N)=O)n1 307450698 491061913 /nfs/dbraw/zinc/06/19/13/491061913.db2.gz BZDFSAWZOQVWOY-RITPCOANSA-N 0 0 192.222 0.396 10 0 ACAERN c1nc(CN[C@H]2CCCOC2)co1 307454868 491061934 /nfs/dbraw/zinc/06/19/34/491061934.db2.gz WVHXZDZTFIKLJY-QMMMGPOBSA-N 0 0 182.223 0.943 10 0 ACAERN C[C@H]1C[C@H]1Nc1cncc(C(N)=O)n1 307450697 491061945 /nfs/dbraw/zinc/06/19/45/491061945.db2.gz BZDFSAWZOQVWOY-NTSWFWBYSA-N 0 0 192.222 0.396 10 0 ACAERN CC1(C(=O)N2CCO[C@H](CO)C2)CC1 307453393 491061980 /nfs/dbraw/zinc/06/19/80/491061980.db2.gz SEVUWZJUEZFBTH-QMMMGPOBSA-N 0 0 199.250 0.006 10 0 ACAERN CC1(C(=O)N2CCO[C@@H](CO)C2)CC1 307453392 491062014 /nfs/dbraw/zinc/06/20/14/491062014.db2.gz SEVUWZJUEZFBTH-MRVPVSSYSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cncc(C(N)=O)n1 307450699 491062015 /nfs/dbraw/zinc/06/20/15/491062015.db2.gz BZDFSAWZOQVWOY-WDSKDSINSA-N 0 0 192.222 0.396 10 0 ACAERN CC1CC(C(=O)NC(C)(C)CO)C1 307462159 491062070 /nfs/dbraw/zinc/06/20/70/491062070.db2.gz FWAAVKVWQYOQDI-UHFFFAOYSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@@H]1CCN(C(=O)CO)C[C@@H]1F 307503466 491062890 /nfs/dbraw/zinc/06/28/90/491062890.db2.gz OSVZNQQVDWDEHM-RQJHMYQMSA-N 0 0 175.203 0.185 10 0 ACAERN O=C(CC1CC1)N[C@@H]1[C@H]2COC[C@H]21 307465748 491062191 /nfs/dbraw/zinc/06/21/91/491062191.db2.gz AIUFAMSFQJYNEV-MBTKJCJQSA-N 0 0 181.235 0.548 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@@H]1CNC(=O)C1 307471975 491062281 /nfs/dbraw/zinc/06/22/81/491062281.db2.gz YKSDUEPJOFJEDN-GJMOJQLCSA-N 0 0 196.250 0.037 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@@H]1CNC(=O)C1 307471974 491062283 /nfs/dbraw/zinc/06/22/83/491062283.db2.gz YKSDUEPJOFJEDN-CSMHCCOUSA-N 0 0 196.250 0.037 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@H]1CNC(=O)C1 307471976 491062293 /nfs/dbraw/zinc/06/22/93/491062293.db2.gz YKSDUEPJOFJEDN-PRJMDXOYSA-N 0 0 196.250 0.037 10 0 ACAERN Cn1cc(CNc2ccccn2)nn1 307465223 491062298 /nfs/dbraw/zinc/06/22/98/491062298.db2.gz DAQWJSNYQCYXPA-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@H]1CNC(=O)C1 307471973 491062347 /nfs/dbraw/zinc/06/23/47/491062347.db2.gz YKSDUEPJOFJEDN-BWZBUEFSSA-N 0 0 196.250 0.037 10 0 ACAERN CC1CN(C(=O)c2cn(C)cn2)C1 307486722 491062721 /nfs/dbraw/zinc/06/27/21/491062721.db2.gz BMEYSODPWKTIRQ-UHFFFAOYSA-N 0 0 179.223 0.512 10 0 ACAERN CCCn1cc(C(=O)NC)nn1 307495731 491062727 /nfs/dbraw/zinc/06/27/27/491062727.db2.gz BRSVJHQIYRWLBJ-UHFFFAOYSA-N 0 0 168.200 0.048 10 0 ACAERN C[C@@H](O)CN1CC(F)(F)C[C@@H]1CO 307510388 491062876 /nfs/dbraw/zinc/06/28/76/491062876.db2.gz OLHXHTXWWGBAQF-RNFRBKRXSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@H]1CCN(C(=O)CO)C[C@@H]1F 307503463 491062926 /nfs/dbraw/zinc/06/29/26/491062926.db2.gz OSVZNQQVDWDEHM-BQBZGAKWSA-N 0 0 175.203 0.185 10 0 ACAERN Fc1cnc(NCc2cn[nH]n2)nc1 307507154 491062947 /nfs/dbraw/zinc/06/29/47/491062947.db2.gz YZMZXRKHKPXRBK-UHFFFAOYSA-N 0 0 194.173 0.346 10 0 ACAERN C[C@@H]1CCN(C(=O)CO)C[C@H]1F 307503465 491062951 /nfs/dbraw/zinc/06/29/51/491062951.db2.gz OSVZNQQVDWDEHM-RNFRBKRXSA-N 0 0 175.203 0.185 10 0 ACAERN C[C@@H](O)CN1CC(F)(F)C[C@H]1CO 307510391 491062972 /nfs/dbraw/zinc/06/29/72/491062972.db2.gz OLHXHTXWWGBAQF-RQJHMYQMSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1C[C@@H]1C(F)F 307511280 491062985 /nfs/dbraw/zinc/06/29/85/491062985.db2.gz LDSQNVIVILHSGU-WISUUJSJSA-N 0 0 179.166 0.137 10 0 ACAERN C[C@H](O)CN1CC(F)(F)C[C@H]1CO 307510383 491062992 /nfs/dbraw/zinc/06/29/92/491062992.db2.gz OLHXHTXWWGBAQF-BQBZGAKWSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@H](O)CN1CC(F)(F)C[C@@H]1CO 307510386 491063016 /nfs/dbraw/zinc/06/30/16/491063016.db2.gz OLHXHTXWWGBAQF-NKWVEPMBSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@H]1CCN(C(=O)CO)C[C@H]1F 307503464 491063042 /nfs/dbraw/zinc/06/30/42/491063042.db2.gz OSVZNQQVDWDEHM-NKWVEPMBSA-N 0 0 175.203 0.185 10 0 ACAERN FC1CN(Cc2cocn2)C1 307517917 491063152 /nfs/dbraw/zinc/06/31/52/491063152.db2.gz JZWYNJHHKHKSGT-UHFFFAOYSA-N 0 0 156.160 0.828 10 0 ACAERN C/C=C/C[C@@H](CO)NC(C)=O 307610608 491064979 /nfs/dbraw/zinc/06/49/79/491064979.db2.gz HQKDSRFMLOLFEC-RTMURIBGSA-N 0 0 157.213 0.450 10 0 ACAERN C[C@@]1(O)CCN(Cc2cocn2)C1 307528701 491063335 /nfs/dbraw/zinc/06/33/35/491063335.db2.gz TYODOOXECQLUEV-SECBINFHSA-N 0 0 182.223 0.631 10 0 ACAERN C[C@]1(O)CCN(Cc2cocn2)C1 307528702 491063344 /nfs/dbraw/zinc/06/33/44/491063344.db2.gz TYODOOXECQLUEV-VIFPVBQESA-N 0 0 182.223 0.631 10 0 ACAERN O=C(Cn1ccnc1)N1CC(F)C1 307521216 491063373 /nfs/dbraw/zinc/06/33/73/491063373.db2.gz UCVCGAIYHXMMSB-UHFFFAOYSA-N 0 0 183.186 0.063 10 0 ACAERN C[C@@H](CO)NC(=O)N[C@@H]1CC[C@H]1C 307528148 491063409 /nfs/dbraw/zinc/06/34/09/491063409.db2.gz SSLPZSFJNLCRTH-GJMOJQLCSA-N 0 0 186.255 0.465 10 0 ACAERN C[C@@H](CO)NC(=O)N[C@@H]1CC[C@@H]1C 307528139 491063414 /nfs/dbraw/zinc/06/34/14/491063414.db2.gz SSLPZSFJNLCRTH-BIIVOSGPSA-N 0 0 186.255 0.465 10 0 ACAERN CC(C)(NS(C)(=O)=O)C(F)F 307522518 491063421 /nfs/dbraw/zinc/06/34/21/491063421.db2.gz BYTYETZYAURTOH-UHFFFAOYSA-N 0 0 187.211 0.579 10 0 ACAERN C[C@@H](CO)NC(=O)N[C@H]1CC[C@H]1C 307528143 491063426 /nfs/dbraw/zinc/06/34/26/491063426.db2.gz SSLPZSFJNLCRTH-CSMHCCOUSA-N 0 0 186.255 0.465 10 0 ACAERN CN(C)C(=O)C(C)(C)c1cnc[nH]1 307528063 491063438 /nfs/dbraw/zinc/06/34/38/491063438.db2.gz SNIDVURRKVHDNZ-UHFFFAOYSA-N 0 0 181.239 0.776 10 0 ACAERN O=C(NC1(CO)CC1)c1nccs1 307520123 491063459 /nfs/dbraw/zinc/06/34/59/491063459.db2.gz PQEXQERUXYKANL-UHFFFAOYSA-N 0 0 198.247 0.398 10 0 ACAERN C[C@@H](CO)NC(=O)N[C@H]1CC[C@@H]1C 307528144 491063477 /nfs/dbraw/zinc/06/34/77/491063477.db2.gz SSLPZSFJNLCRTH-FXQIFTODSA-N 0 0 186.255 0.465 10 0 ACAERN CCNC(=O)[C@@H](C)c1cncnc1 307537825 491063488 /nfs/dbraw/zinc/06/34/88/491063488.db2.gz JUKAYGIFRZDQJL-ZETCQYMHSA-N 0 0 179.223 0.716 10 0 ACAERN CCCS(=O)(=O)N1CC(C)(F)C1 307534009 491063522 /nfs/dbraw/zinc/06/35/22/491063522.db2.gz BCUICTBLYUYDNS-UHFFFAOYSA-N 0 0 195.259 0.770 10 0 ACAERN COc1ccc(=O)n(CCF)n1 307534801 491063557 /nfs/dbraw/zinc/06/35/57/491063557.db2.gz HTFIYCNGGUZXOF-UHFFFAOYSA-N 0 0 172.159 0.221 10 0 ACAERN CCNC(=O)[C@H](C)c1cncnc1 307537824 491063562 /nfs/dbraw/zinc/06/35/62/491063562.db2.gz JUKAYGIFRZDQJL-SSDOTTSWSA-N 0 0 179.223 0.716 10 0 ACAERN COCC(=O)N[C@@H]1CCCC1(F)F 307541521 491063736 /nfs/dbraw/zinc/06/37/36/491063736.db2.gz SFBRRBRLVGBWRQ-ZCFIWIBFSA-N 0 0 193.193 0.937 10 0 ACAERN CC1(C(=O)Nc2cnoc2)COC1 307547299 491063744 /nfs/dbraw/zinc/06/37/44/491063744.db2.gz LIVWZGIMYISIKT-UHFFFAOYSA-N 0 0 182.179 0.650 10 0 ACAERN O=C(NCc1cn[nH]n1)C1CCCC1 307544864 491063755 /nfs/dbraw/zinc/06/37/55/491063755.db2.gz IRBVOXRJHQQJMK-UHFFFAOYSA-N 0 0 194.238 0.611 10 0 ACAERN O=C(Cc1cncs1)N1CCC1 307546752 491063793 /nfs/dbraw/zinc/06/37/93/491063793.db2.gz ACJQVMKAOUUCBD-UHFFFAOYSA-N 0 0 182.248 0.918 10 0 ACAERN Cc1cc(NCc2cn[nH]n2)ncn1 307542812 491063796 /nfs/dbraw/zinc/06/37/96/491063796.db2.gz AVMHWUCRLMKWDS-UHFFFAOYSA-N 0 0 190.210 0.515 10 0 ACAERN C[C@@H]1C[C@@H](C)N1Cc1nnnn1C 307544783 491063803 /nfs/dbraw/zinc/06/38/03/491063803.db2.gz WUMBVSZKBJNVIC-RNFRBKRXSA-N 0 0 181.243 0.193 10 0 ACAERN COCc1nc(N(C)C)no1 307546685 491063840 /nfs/dbraw/zinc/06/38/40/491063840.db2.gz KVFYPYKMXIWYNX-UHFFFAOYSA-N 0 0 157.173 0.282 10 0 ACAERN C[C@H]1C[C@H](C)N1Cc1nnnn1C 307544755 491063842 /nfs/dbraw/zinc/06/38/42/491063842.db2.gz WUMBVSZKBJNVIC-BQBZGAKWSA-N 0 0 181.243 0.193 10 0 ACAERN COCC(=O)N[C@H]1CCCC1(F)F 307541518 491063852 /nfs/dbraw/zinc/06/38/52/491063852.db2.gz SFBRRBRLVGBWRQ-LURJTMIESA-N 0 0 193.193 0.937 10 0 ACAERN C[C@H]1C[C@@H](C)N1Cc1nnnn1C 307544766 491063863 /nfs/dbraw/zinc/06/38/63/491063863.db2.gz WUMBVSZKBJNVIC-KNVOCYPGSA-N 0 0 181.243 0.193 10 0 ACAERN C[C@@H]1CN(Cc2ncccn2)C[C@H]1O 307550617 491063899 /nfs/dbraw/zinc/06/38/99/491063899.db2.gz RHJVNQHZKYTJLZ-RKDXNWHRSA-N 0 0 193.250 0.289 10 0 ACAERN C[C@H]1CN(Cc2ncccn2)C[C@@H]1O 307550616 491063923 /nfs/dbraw/zinc/06/39/23/491063923.db2.gz RHJVNQHZKYTJLZ-IUCAKERBSA-N 0 0 193.250 0.289 10 0 ACAERN CCC(=O)N1C[C@H](O)CC(F)(F)C1 307553493 491063955 /nfs/dbraw/zinc/06/39/55/491063955.db2.gz RGFXUGAZDPAJJK-ZCFIWIBFSA-N 0 0 193.193 0.625 10 0 ACAERN Cc1nnc(NCc2cn[nH]c2)n1C 307554265 491063979 /nfs/dbraw/zinc/06/39/79/491063979.db2.gz MCFJRJXRGZXVMJ-UHFFFAOYSA-N 0 0 192.226 0.459 10 0 ACAERN C[C@H]1CN(Cc2ncccn2)C[C@H]1O 307550615 491063985 /nfs/dbraw/zinc/06/39/85/491063985.db2.gz RHJVNQHZKYTJLZ-DTWKUNHWSA-N 0 0 193.250 0.289 10 0 ACAERN CCC(=O)N1C[C@@H](O)CC(F)(F)C1 307553491 491063993 /nfs/dbraw/zinc/06/39/93/491063993.db2.gz RGFXUGAZDPAJJK-LURJTMIESA-N 0 0 193.193 0.625 10 0 ACAERN C[C@@H]1CN(Cc2ncccn2)C[C@@H]1O 307550613 491064036 /nfs/dbraw/zinc/06/40/36/491064036.db2.gz RHJVNQHZKYTJLZ-BDAKNGLRSA-N 0 0 193.250 0.289 10 0 ACAERN Cc1ccnc(C(=O)N2CCC2)n1 307566077 491064113 /nfs/dbraw/zinc/06/41/13/491064113.db2.gz NUCXWFFAPAIDKB-UHFFFAOYSA-N 0 0 177.207 0.631 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)N(C)C 307568921 491064151 /nfs/dbraw/zinc/06/41/51/491064151.db2.gz UZVMIHJFXGHUGD-NKWVEPMBSA-N 0 0 159.229 0.482 10 0 ACAERN CCN(CC(F)F)S(C)(=O)=O 307565907 491064158 /nfs/dbraw/zinc/06/41/58/491064158.db2.gz NJOSOXAYXPAYJZ-UHFFFAOYSA-N 0 0 187.211 0.533 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)N(C)C 307568920 491064168 /nfs/dbraw/zinc/06/41/68/491064168.db2.gz UZVMIHJFXGHUGD-BQBZGAKWSA-N 0 0 159.229 0.482 10 0 ACAERN CC(C)=CCCNC(=O)CO 307560482 491064191 /nfs/dbraw/zinc/06/41/91/491064191.db2.gz HWQCBHSWIZWKJX-UHFFFAOYSA-N 0 0 157.213 0.451 10 0 ACAERN C/C=C/C[C@H](CO)NC(C)=O 307610607 491065108 /nfs/dbraw/zinc/06/51/08/491065108.db2.gz HQKDSRFMLOLFEC-MPJRPATESA-N 0 0 157.213 0.450 10 0 ACAERN FCCNCc1csnn1 307609470 491065109 /nfs/dbraw/zinc/06/51/09/491065109.db2.gz HOZQUDXEUFVZGC-UHFFFAOYSA-N 0 0 161.205 0.597 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)N(C)C 307568922 491064252 /nfs/dbraw/zinc/06/42/52/491064252.db2.gz UZVMIHJFXGHUGD-RNFRBKRXSA-N 0 0 159.229 0.482 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)N(C)C 307568923 491064296 /nfs/dbraw/zinc/06/42/96/491064296.db2.gz UZVMIHJFXGHUGD-RQJHMYQMSA-N 0 0 159.229 0.482 10 0 ACAERN C[C@H](NC1CSC1)c1ncn(C)n1 307577208 491064348 /nfs/dbraw/zinc/06/43/48/491064348.db2.gz LQRIBZYSKXEWSN-LURJTMIESA-N 0 0 198.295 0.581 10 0 ACAERN C[C@@H](NC1CSC1)c1ncn(C)n1 307577209 491064408 /nfs/dbraw/zinc/06/44/08/491064408.db2.gz LQRIBZYSKXEWSN-ZCFIWIBFSA-N 0 0 198.295 0.581 10 0 ACAERN CNC(=O)c1cccnc1NCCF 307579332 491064416 /nfs/dbraw/zinc/06/44/16/491064416.db2.gz PGQHZIYBBREATF-UHFFFAOYSA-N 0 0 197.213 0.823 10 0 ACAERN C[C@@H](CO)CN1CCC(F)(F)C1 307595865 491064560 /nfs/dbraw/zinc/06/45/60/491064560.db2.gz LTORCRIHQNQCJO-SSDOTTSWSA-N 0 0 179.210 0.956 10 0 ACAERN C[C@H](CO)CN1CCC(F)(F)C1 307595899 491064601 /nfs/dbraw/zinc/06/46/01/491064601.db2.gz LTORCRIHQNQCJO-ZETCQYMHSA-N 0 0 179.210 0.956 10 0 ACAERN Cn1nccc1CC(=O)N1CCC1 307616887 491065176 /nfs/dbraw/zinc/06/51/76/491065176.db2.gz UIWATUDKDCTKEI-UHFFFAOYSA-N 0 0 179.223 0.195 10 0 ACAERN C[C@H]1COCC[C@@H]1C(=O)N1CCC1 307614348 491065232 /nfs/dbraw/zinc/06/52/32/491065232.db2.gz KVUHTYHBNFUASV-IUCAKERBSA-N 0 0 183.251 0.891 10 0 ACAERN CC1CN(C(=O)c2cnns2)C1 307616732 491065254 /nfs/dbraw/zinc/06/52/54/491065254.db2.gz UGCDGSQMUGKTIT-UHFFFAOYSA-N 0 0 183.236 0.630 10 0 ACAERN Cc1nn(C[C@H](C)CO)c(=O)s1 307614454 491065277 /nfs/dbraw/zinc/06/52/77/491065277.db2.gz OMXSQACRWQHCEU-YFKPBYRVSA-N 0 0 188.252 0.242 10 0 ACAERN C[C@@H]1COCC[C@@H]1C(=O)N1CCC1 307614346 491065280 /nfs/dbraw/zinc/06/52/80/491065280.db2.gz KVUHTYHBNFUASV-BDAKNGLRSA-N 0 0 183.251 0.891 10 0 ACAERN C[C@@H]1COCCN1Cc1cocn1 307614771 491065282 /nfs/dbraw/zinc/06/52/82/491065282.db2.gz LUGLZFDEDSIBSZ-MRVPVSSYSA-N 0 0 182.223 0.895 10 0 ACAERN C[C@H]1COCC[C@H]1C(=O)N1CCC1 307614347 491065290 /nfs/dbraw/zinc/06/52/90/491065290.db2.gz KVUHTYHBNFUASV-DTWKUNHWSA-N 0 0 183.251 0.891 10 0 ACAERN C[C@@H]1COCC[C@H]1C(=O)N1CCC1 307614349 491065313 /nfs/dbraw/zinc/06/53/13/491065313.db2.gz KVUHTYHBNFUASV-RKDXNWHRSA-N 0 0 183.251 0.891 10 0 ACAERN Cc1nn(C[C@@H](C)CO)c(=O)s1 307614453 491065327 /nfs/dbraw/zinc/06/53/27/491065327.db2.gz OMXSQACRWQHCEU-RXMQYKEDSA-N 0 0 188.252 0.242 10 0 ACAERN CC(C)[C@@](C)(O)C(=O)N[C@H]1C[C@H]1C 307625693 491065610 /nfs/dbraw/zinc/06/56/10/491065610.db2.gz JQVVPHUKXSOVGL-KHQFGBGNSA-N 0 0 185.267 0.918 10 0 ACAERN O=C(CCC(F)F)Nc1nc[nH]n1 307625344 491065620 /nfs/dbraw/zinc/06/56/20/491065620.db2.gz SNXTVKXPCYLEKR-UHFFFAOYSA-N 0 0 190.153 0.789 10 0 ACAERN CC(C)[C@](C)(O)C(=O)N[C@H]1C[C@H]1C 307625694 491065641 /nfs/dbraw/zinc/06/56/41/491065641.db2.gz JQVVPHUKXSOVGL-WEDXCCLWSA-N 0 0 185.267 0.918 10 0 ACAERN C[C@@H]1C[C@H](O)CN1Cc1cocn1 307628677 491065798 /nfs/dbraw/zinc/06/57/98/491065798.db2.gz WRBZHOGVTNWEPU-APPZFPTMSA-N 0 0 182.223 0.630 10 0 ACAERN C[C@H]1C[C@H](O)CN1Cc1cocn1 307628678 491065820 /nfs/dbraw/zinc/06/58/20/491065820.db2.gz WRBZHOGVTNWEPU-CBAPKCEASA-N 0 0 182.223 0.630 10 0 ACAERN C[C@@H]1C[C@@H](O)CN1Cc1cocn1 307628680 491065854 /nfs/dbraw/zinc/06/58/54/491065854.db2.gz WRBZHOGVTNWEPU-VXNVDRBHSA-N 0 0 182.223 0.630 10 0 ACAERN C[C@@H](CO)CSc1c[nH]nn1 307628783 491065887 /nfs/dbraw/zinc/06/58/87/491065887.db2.gz URLQPTSSDNCXKD-YFKPBYRVSA-N 0 0 173.241 0.525 10 0 ACAERN CC[C@@H](C)Nc1cncc(C(N)=O)n1 307628546 491065889 /nfs/dbraw/zinc/06/58/89/491065889.db2.gz MGWCJBLBWROTRB-ZCFIWIBFSA-N 0 0 194.238 0.786 10 0 ACAERN CC[C@H](C)Nc1cncc(C(N)=O)n1 307628545 491065895 /nfs/dbraw/zinc/06/58/95/491065895.db2.gz MGWCJBLBWROTRB-LURJTMIESA-N 0 0 194.238 0.786 10 0 ACAERN C[C@H](CO)CSc1c[nH]nn1 307628782 491065912 /nfs/dbraw/zinc/06/59/12/491065912.db2.gz URLQPTSSDNCXKD-RXMQYKEDSA-N 0 0 173.241 0.525 10 0 ACAERN CNC(=O)CC(=O)NC1(C)CCC1 307630211 491065923 /nfs/dbraw/zinc/06/59/23/491065923.db2.gz NRCGZRSFGGDQCX-UHFFFAOYSA-N 0 0 184.239 0.181 10 0 ACAERN C[C@H]1C[C@@H](O)CN1Cc1cocn1 307628679 491065952 /nfs/dbraw/zinc/06/59/52/491065952.db2.gz WRBZHOGVTNWEPU-IONNQARKSA-N 0 0 182.223 0.630 10 0 ACAERN C[C@H](O)C(=O)N1CC2(CC(F)C2)C1 307633298 491066025 /nfs/dbraw/zinc/06/60/25/491066025.db2.gz QWKCQJFJSSHMQQ-LURJTMIESA-N 0 0 187.214 0.328 10 0 ACAERN COCCNC(=O)C1(C)CC1 307638488 491066066 /nfs/dbraw/zinc/06/60/66/491066066.db2.gz AESMHYYCZRDPAU-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN CC(C)N(C[C@@H](C)O)C(N)=O 307635522 491066112 /nfs/dbraw/zinc/06/61/12/491066112.db2.gz RXMHZZMZPIIEJW-ZCFIWIBFSA-N 0 0 160.217 0.156 10 0 ACAERN CC(C)N(C[C@H](C)O)C(N)=O 307635521 491066124 /nfs/dbraw/zinc/06/61/24/491066124.db2.gz RXMHZZMZPIIEJW-LURJTMIESA-N 0 0 160.217 0.156 10 0 ACAERN CCC(=O)N[C@@H](C)[C@@H](C)OC 307635476 491066151 /nfs/dbraw/zinc/06/61/51/491066151.db2.gz RSFHQNFZGRLRDM-NKWVEPMBSA-N 0 0 159.229 0.936 10 0 ACAERN CCC(C)(CC)NC(=O)CO 307635261 491066156 /nfs/dbraw/zinc/06/61/56/491066156.db2.gz RGLANPSBDYIHLH-UHFFFAOYSA-N 0 0 159.229 0.674 10 0 ACAERN CCC(=O)N[C@@H](C)[C@H](C)OC 307635475 491066168 /nfs/dbraw/zinc/06/61/68/491066168.db2.gz RSFHQNFZGRLRDM-BQBZGAKWSA-N 0 0 159.229 0.936 10 0 ACAERN OCC(F)(F)CNC1CSC1 307643295 491066264 /nfs/dbraw/zinc/06/62/64/491066264.db2.gz OMMQADPHPHBUHD-UHFFFAOYSA-N 0 0 183.223 0.319 10 0 ACAERN CCNC(=O)C1(COC)CC1 307640318 491066266 /nfs/dbraw/zinc/06/62/66/491066266.db2.gz FKHQBWFPKFWHLG-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)[C@H]1CCCO1 307643640 491066267 /nfs/dbraw/zinc/06/62/67/491066267.db2.gz MBCMJVJQMXNURN-XHNCKOQMSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1noc(OCc2csnn2)n1 307640452 491066286 /nfs/dbraw/zinc/06/62/86/491066286.db2.gz HCXMODQLXMGRLR-UHFFFAOYSA-N 0 0 198.207 0.809 10 0 ACAERN CC1(C(=O)NCCCO)CC1 307640384 491066288 /nfs/dbraw/zinc/06/62/88/491066288.db2.gz FVDDDFOAMWIUAY-UHFFFAOYSA-N 0 0 157.213 0.285 10 0 ACAERN CCC[C@H]1C[C@@H]1NC(=O)CO 307644898 491066304 /nfs/dbraw/zinc/06/63/04/491066304.db2.gz WDXFTGZYDOMAKB-BQBZGAKWSA-N 0 0 157.213 0.284 10 0 ACAERN CCS(=O)(=O)N1CC(C)(F)C1 307641383 491066316 /nfs/dbraw/zinc/06/63/16/491066316.db2.gz IOUVXNBYOOJBIV-UHFFFAOYSA-N 0 0 181.232 0.380 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)[C@H]1CCCO1 307643637 491066345 /nfs/dbraw/zinc/06/63/45/491066345.db2.gz MBCMJVJQMXNURN-DJLDLDEBSA-N 0 0 183.251 0.938 10 0 ACAERN CCC[C@@H]1C[C@@H]1NC(=O)CO 307644901 491066366 /nfs/dbraw/zinc/06/63/66/491066366.db2.gz WDXFTGZYDOMAKB-RQJHMYQMSA-N 0 0 157.213 0.284 10 0 ACAERN CCC[C@H]1C[C@H]1NC(=O)CO 307644899 491066380 /nfs/dbraw/zinc/06/63/80/491066380.db2.gz WDXFTGZYDOMAKB-NKWVEPMBSA-N 0 0 157.213 0.284 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1C 307657323 491066511 /nfs/dbraw/zinc/06/65/11/491066511.db2.gz BQTHYJNSKZBLBH-MAUMQABQSA-N 0 0 183.251 0.624 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1C[C@@H](O)C[C@H]1C 307657318 491066619 /nfs/dbraw/zinc/06/66/19/491066619.db2.gz BQTHYJNSKZBLBH-KZVJFYERSA-N 0 0 183.251 0.624 10 0 ACAERN CC1(C(=O)N2CC=CCC2)COC1 307659024 491066625 /nfs/dbraw/zinc/06/66/25/491066625.db2.gz CJXWXXGUAIFFDS-UHFFFAOYSA-N 0 0 181.235 0.811 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C 307657307 491066631 /nfs/dbraw/zinc/06/66/31/491066631.db2.gz BQTHYJNSKZBLBH-JBDRJPRFSA-N 0 0 183.251 0.624 10 0 ACAERN CC1CN(C(=O)c2nccnc2N)C1 307662663 491066633 /nfs/dbraw/zinc/06/66/33/491066633.db2.gz HRWALOLBOOKPCW-UHFFFAOYSA-N 0 0 192.222 0.151 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1C[C@H](O)C[C@H]1C 307657312 491066653 /nfs/dbraw/zinc/06/66/53/491066653.db2.gz BQTHYJNSKZBLBH-KDXUFGMBSA-N 0 0 183.251 0.624 10 0 ACAERN CCC(=O)N1C[C@H]2COC[C@@H](C1)O2 307661566 491066696 /nfs/dbraw/zinc/06/66/96/491066696.db2.gz GSUVUDDGTOEHQS-OCAPTIKFSA-N 0 0 185.223 0.023 10 0 ACAERN CC1(CCNC(=O)CO)CC1 307665464 491066828 /nfs/dbraw/zinc/06/68/28/491066828.db2.gz BGJWIJCRQNDVQS-UHFFFAOYSA-N 0 0 157.213 0.285 10 0 ACAERN CC(=O)N1CC[C@H]([C@H]2CCOC2)C1 307674761 491067065 /nfs/dbraw/zinc/06/70/65/491067065.db2.gz FFFMBACKOOMKSC-UWVGGRQHSA-N 0 0 183.251 0.891 10 0 ACAERN CNS(=O)(=O)N(C)CC(C)C 307674201 491067084 /nfs/dbraw/zinc/06/70/84/491067084.db2.gz AWKPICDGESMTLZ-UHFFFAOYSA-N 0 0 180.273 0.038 10 0 ACAERN CC(=O)N1CC[C@@H]([C@H]2CCOC2)C1 307674765 491067093 /nfs/dbraw/zinc/06/70/93/491067093.db2.gz FFFMBACKOOMKSC-ZJUUUORDSA-N 0 0 183.251 0.891 10 0 ACAERN CC(=O)N1CC[C@H]([C@@H]2CCOC2)C1 307674763 491067192 /nfs/dbraw/zinc/06/71/92/491067192.db2.gz FFFMBACKOOMKSC-VHSXEESVSA-N 0 0 183.251 0.891 10 0 ACAERN CC(=O)N1CC[C@@H]([C@@H]2CCOC2)C1 307674753 491067214 /nfs/dbraw/zinc/06/72/14/491067214.db2.gz FFFMBACKOOMKSC-NXEZZACHSA-N 0 0 183.251 0.891 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H](C)C(C)(C)O 307681915 491067444 /nfs/dbraw/zinc/06/74/44/491067444.db2.gz QLWXELIBUNOCOY-RNJXMRFFSA-N 0 0 185.267 0.918 10 0 ACAERN COCCC1(C(N)=O)CCC1 307683021 491067492 /nfs/dbraw/zinc/06/74/92/491067492.db2.gz GLIAZLHUYHBFLN-UHFFFAOYSA-N 0 0 157.213 0.679 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@H](C)C(C)(C)O 307681914 491067576 /nfs/dbraw/zinc/06/75/76/491067576.db2.gz QLWXELIBUNOCOY-PRJMDXOYSA-N 0 0 185.267 0.918 10 0 ACAERN NC(=O)c1cncc(NC2CCC2)n1 307754841 491070417 /nfs/dbraw/zinc/07/04/17/491070417.db2.gz BMHAUYAYJKSAHU-UHFFFAOYSA-N 0 0 192.222 0.540 10 0 ACAERN CSc1c(C(N)=O)cnn1C 307756025 491070418 /nfs/dbraw/zinc/07/04/18/491070418.db2.gz GKMWMAJVONCLKU-UHFFFAOYSA-N 0 0 171.225 0.241 10 0 ACAERN Cc1ccc([C@@H](C)NC(=O)CO)o1 307686107 491067658 /nfs/dbraw/zinc/06/76/58/491067658.db2.gz CSQUFJYJQGVSKA-SSDOTTSWSA-N 0 0 183.207 0.758 10 0 ACAERN Cc1nc(CN2CC[C@H](CO)C2)co1 307685238 491067673 /nfs/dbraw/zinc/06/76/73/491067673.db2.gz XWTIEUFCIYNXFS-VIFPVBQESA-N 0 0 196.250 0.797 10 0 ACAERN C[C@H](O)CN1C[C@H](O)CC(F)(F)C1 307685021 491067741 /nfs/dbraw/zinc/06/77/41/491067741.db2.gz XGPBXVAEOAUZRP-NKWVEPMBSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@H]1CCN(S(C)(=O)=O)C[C@@H]1F 307685918 491067765 /nfs/dbraw/zinc/06/77/65/491067765.db2.gz JPNXVULROZTSBR-BQBZGAKWSA-N 0 0 195.259 0.626 10 0 ACAERN OCCC1CN(c2ncccn2)C1 307685827 491067775 /nfs/dbraw/zinc/06/77/75/491067775.db2.gz ZWIQWXUIMQYABS-UHFFFAOYSA-N 0 0 179.223 0.295 10 0 ACAERN Cc1ccc([C@H](C)NC(=O)CO)o1 307686109 491067779 /nfs/dbraw/zinc/06/77/79/491067779.db2.gz CSQUFJYJQGVSKA-ZETCQYMHSA-N 0 0 183.207 0.758 10 0 ACAERN C[C@H](O)CN1C[C@@H](O)CC(F)(F)C1 307685020 491067788 /nfs/dbraw/zinc/06/77/88/491067788.db2.gz XGPBXVAEOAUZRP-BQBZGAKWSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@@H](O)CN1C[C@H](O)CC(F)(F)C1 307685022 491067789 /nfs/dbraw/zinc/06/77/89/491067789.db2.gz XGPBXVAEOAUZRP-RNFRBKRXSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1F 307685930 491067792 /nfs/dbraw/zinc/06/77/92/491067792.db2.gz JPNXVULROZTSBR-RQJHMYQMSA-N 0 0 195.259 0.626 10 0 ACAERN C[C@H]1CCN(S(C)(=O)=O)C[C@H]1F 307685920 491067800 /nfs/dbraw/zinc/06/78/00/491067800.db2.gz JPNXVULROZTSBR-NKWVEPMBSA-N 0 0 195.259 0.626 10 0 ACAERN Cc1nc(CN2CC[C@@H](CO)C2)co1 307685237 491067801 /nfs/dbraw/zinc/06/78/01/491067801.db2.gz XWTIEUFCIYNXFS-SECBINFHSA-N 0 0 196.250 0.797 10 0 ACAERN Cc1ncccc1OS(C)(=O)=O 307686372 491067837 /nfs/dbraw/zinc/06/78/37/491067837.db2.gz CZNUDDDMWNMMHL-UHFFFAOYSA-N 0 0 187.220 0.728 10 0 ACAERN C[C@@H](O)CN1C[C@@H](O)CC(F)(F)C1 307685023 491067840 /nfs/dbraw/zinc/06/78/40/491067840.db2.gz XGPBXVAEOAUZRP-RQJHMYQMSA-N 0 0 195.209 0.069 10 0 ACAERN c1cnc(CSc2cn[nH]n2)nc1 307687942 491067843 /nfs/dbraw/zinc/06/78/43/491067843.db2.gz LLGORBIUOAFVBY-UHFFFAOYSA-N 0 0 193.235 0.887 10 0 ACAERN C[C@@H]1CCN(S(C)(=O)=O)C[C@H]1F 307685926 491067857 /nfs/dbraw/zinc/06/78/57/491067857.db2.gz JPNXVULROZTSBR-RNFRBKRXSA-N 0 0 195.259 0.626 10 0 ACAERN Cc1nccc(-n2nnnc2C)n1 307689739 491068012 /nfs/dbraw/zinc/06/80/12/491068012.db2.gz GWYBEWVUHJDDAW-UHFFFAOYSA-N 0 0 176.183 0.069 10 0 ACAERN CN(CCO)Cc1cocn1 307695225 491068113 /nfs/dbraw/zinc/06/81/13/491068113.db2.gz ZXLXQTGUURNINX-UHFFFAOYSA-N 0 0 156.185 0.099 10 0 ACAERN Cn1nnnc1N1CCC2(CC2)C1 307696214 491068150 /nfs/dbraw/zinc/06/81/50/491068150.db2.gz KAOWAHGXZUIHEI-UHFFFAOYSA-N 0 0 179.227 0.200 10 0 ACAERN CN(C)c1noc(C2(C)COC2)n1 307698043 491068274 /nfs/dbraw/zinc/06/82/74/491068274.db2.gz MKZKJAOYTZDMNY-UHFFFAOYSA-N 0 0 183.211 0.424 10 0 ACAERN Cn1cc(CNc2cnccn2)nn1 307699662 491068285 /nfs/dbraw/zinc/06/82/85/491068285.db2.gz PCJQSROKEPCRCL-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)NC[C@@H](C)O 307699673 491068291 /nfs/dbraw/zinc/06/82/91/491068291.db2.gz PCWLQLYCPGTQGT-XLPZGREQSA-N 0 0 186.255 0.465 10 0 ACAERN COC[C@@H](C)CN1CC(F)C1 307699100 491068292 /nfs/dbraw/zinc/06/82/92/491068292.db2.gz JLCHUNSIYIXESH-ZETCQYMHSA-N 0 0 161.220 0.923 10 0 ACAERN C[C@@H](O)CNC(=O)N[C@H]1CC[C@H]1C 307699671 491068387 /nfs/dbraw/zinc/06/83/87/491068387.db2.gz PCWLQLYCPGTQGT-PRJMDXOYSA-N 0 0 186.255 0.465 10 0 ACAERN COC[C@H](C)CN1CC(F)C1 307699099 491068389 /nfs/dbraw/zinc/06/83/89/491068389.db2.gz JLCHUNSIYIXESH-SSDOTTSWSA-N 0 0 161.220 0.923 10 0 ACAERN C[C@@H](O)CNC(=O)N[C@@H]1CC[C@H]1C 307699670 491068394 /nfs/dbraw/zinc/06/83/94/491068394.db2.gz PCWLQLYCPGTQGT-BWZBUEFSSA-N 0 0 186.255 0.465 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)NC[C@@H](C)O 307699672 491068406 /nfs/dbraw/zinc/06/84/06/491068406.db2.gz PCWLQLYCPGTQGT-RNJXMRFFSA-N 0 0 186.255 0.465 10 0 ACAERN CNS(=O)(=O)N[C@@H](C)C(C)C 307702808 491068508 /nfs/dbraw/zinc/06/85/08/491068508.db2.gz PWZXEIAKOISZMA-LURJTMIESA-N 0 0 180.273 0.085 10 0 ACAERN O=C1NCC[C@H]1NCc1ccco1 307701251 491068533 /nfs/dbraw/zinc/06/85/33/491068533.db2.gz RLGBBLJZCCLFDB-MRVPVSSYSA-N 0 0 180.207 0.258 10 0 ACAERN CNS(=O)(=O)N[C@H](C)C(C)C 307702809 491068671 /nfs/dbraw/zinc/06/86/71/491068671.db2.gz PWZXEIAKOISZMA-ZCFIWIBFSA-N 0 0 180.273 0.085 10 0 ACAERN c1cnc(CSc2nc[nH]n2)nc1 307707685 491068808 /nfs/dbraw/zinc/06/88/08/491068808.db2.gz HXACOGOFDQQUPG-UHFFFAOYSA-N 0 0 193.235 0.887 10 0 ACAERN CC(C)CC(=O)N[C@@H]1[C@H]2COC[C@H]21 307708594 491068811 /nfs/dbraw/zinc/06/88/11/491068811.db2.gz JIHUGDSGFNMLAE-MBTKJCJQSA-N 0 0 183.251 0.794 10 0 ACAERN CO[C@@H](C)C(=O)N1CC(C)(F)C1 307720116 491068842 /nfs/dbraw/zinc/06/88/42/491068842.db2.gz OFAWJOTWVUBPPN-LURJTMIESA-N 0 0 175.203 0.592 10 0 ACAERN CC[C@@H](O)CN1CC(C)(F)C1 307713945 491068908 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1633759928 1188746999 /nfs/dbraw/zinc/74/69/99/1188746999.db2.gz VSKATEZLBPCQLZ-PLNGDYQASA-N 0 0 192.222 0.886 10 0 ACAERN O=C(Nc1cn[nH]n1)c1cc(F)c[nH]1 1633264402 1188747030 /nfs/dbraw/zinc/74/70/30/1188747030.db2.gz XBUJIPXTWYUAHP-UHFFFAOYSA-N 0 0 195.157 0.524 10 0 ACAERN O=C(Nn1cccn1)c1nccs1 1632861466 1188747206 /nfs/dbraw/zinc/74/72/06/1188747206.db2.gz VJVZTBQYAOHAAG-UHFFFAOYSA-N 0 0 194.219 0.724 10 0 ACAERN O=C(CC1COC1)NCc1ncc[nH]1 1633679878 1188747245 /nfs/dbraw/zinc/74/72/45/1188747245.db2.gz CNOGYWNZBADGSL-UHFFFAOYSA-N 0 0 195.222 0.062 10 0 ACAERN O=C(CO)Nc1ncc(Cl)s1 1633524136 1188747257 /nfs/dbraw/zinc/74/72/57/1188747257.db2.gz DDAHQLGBBLARKF-UHFFFAOYSA-N 0 0 192.627 0.727 10 0 ACAERN Cn1ccc(=O)c(C(=O)N2CCC2)c1 1633249394 1188747293 /nfs/dbraw/zinc/74/72/93/1188747293.db2.gz DGPRYYUGJAIXBM-UHFFFAOYSA-N 0 0 192.218 0.231 10 0 ACAERN Cc1cc(C(=O)Nn2cccn2)on1 1632857259 1188747320 /nfs/dbraw/zinc/74/73/20/1188747320.db2.gz VAUYLSWNFMEYGI-UHFFFAOYSA-N 0 0 192.178 0.563 10 0 ACAERN C=C/C=C/CC(=O)N1CC([C@H](C)O)C1 1632804862 1188747395 /nfs/dbraw/zinc/74/73/95/1188747395.db2.gz VWEIOWMEKVQBIE-MOVJSRMASA-N 0 0 195.262 0.958 10 0 ACAERN CCN1CC[C@@H]1C(=O)N1CCCCO1 1633348556 1188747446 /nfs/dbraw/zinc/74/74/46/1188747446.db2.gz RDTUZNNTZDCGEF-SECBINFHSA-N 0 0 198.266 0.635 10 0 ACAERN O=C(CCCCCO)N1CCC1 1633249661 1188747469 /nfs/dbraw/zinc/74/74/69/1188747469.db2.gz GECKOCJZNPLFPZ-UHFFFAOYSA-N 0 0 171.240 0.771 10 0 ACAERN C=C/C=C/CC(=O)Nc1nncn1C 1633759929 1188747485 /nfs/dbraw/zinc/74/74/85/1188747485.db2.gz VSKATEZLBPCQLZ-SNAWJCMRSA-N 0 0 192.222 0.886 10 0 ACAERN CC(C(=O)NOCC(N)=O)=C1CCC1 1632925458 1188747558 /nfs/dbraw/zinc/74/75/58/1188747558.db2.gz JUNWTESJVQHTTA-UHFFFAOYSA-N 0 0 198.222 0.020 10 0 ACAERN O=C(Cc1ccoc1)Nn1cccn1 1632861866 1188747637 /nfs/dbraw/zinc/74/76/37/1188747637.db2.gz ZEHNHWGPRFLWRT-UHFFFAOYSA-N 0 0 191.190 0.789 10 0 ACAERN C=C/C=C\CC(=O)N[C@@H]1COC(=O)C1 1636842306 1188747993 /nfs/dbraw/zinc/74/79/93/1188747993.db2.gz VBCXVFLARDPOGQ-VEMNSZJBSA-N 0 0 195.218 0.550 10 0 ACAERN C=C/C=C/CC(=O)N[C@@H]1COC(=O)C1 1636842305 1188748124 /nfs/dbraw/zinc/74/81/24/1188748124.db2.gz VBCXVFLARDPOGQ-RTMURIBGSA-N 0 0 195.218 0.550 10 0 ACAERN CON(C)C1CN(c2ncccn2)C1 1640462285 1188748409 /nfs/dbraw/zinc/74/84/09/1188748409.db2.gz SBHKLDZCQZVUSZ-UHFFFAOYSA-N 0 0 194.238 0.158 10 0 ACAERN CC=CC(=O)Nc1ccn(C)c(=O)n1 1640531891 1188748437 /nfs/dbraw/zinc/74/84/37/1188748437.db2.gz GQVMXAXDHJBOKM-ARJAWSKDSA-N 0 0 193.206 0.129 10 0 ACAERN Cc1cc[nH]c1C(=O)Nn1cccn1 1640464281 1188748480 /nfs/dbraw/zinc/74/84/80/1188748480.db2.gz JMEXLKLXGDTQLR-UHFFFAOYSA-N 0 0 190.206 0.904 10 0 ACAERN Cc1[nH]cnc1C(=O)Nn1cccn1 1640464158 1188748509 /nfs/dbraw/zinc/74/85/09/1188748509.db2.gz GMPSAOSZJWTJKD-UHFFFAOYSA-N 0 0 191.194 0.299 10 0 ACAERN CC=CC(=O)Nc1ccn(C)c(=O)n1 1640531892 1188748598 /nfs/dbraw/zinc/74/85/98/1188748598.db2.gz GQVMXAXDHJBOKM-ONEGZZNKSA-N 0 0 193.206 0.129 10 0 ACAERN O=C(Nn1cccn1)c1cnsn1 1640460390 1188748630 /nfs/dbraw/zinc/74/86/30/1188748630.db2.gz CBXWHCJAKIALRG-UHFFFAOYSA-N 0 0 195.207 0.119 10 0 ACAERN O=C(Nn1cccn1)c1csnn1 1640460833 1188748654 /nfs/dbraw/zinc/74/86/54/1188748654.db2.gz WCWDCIHPTDADIE-UHFFFAOYSA-N 0 0 195.207 0.119 10 0 ACAERN CCONC(=O)NCc1ccncn1 1686169903 1188749966 /nfs/dbraw/zinc/74/99/66/1188749966.db2.gz PYHVAXGNRUESNL-UHFFFAOYSA-N 0 0 196.210 0.227 10 0 ACAERN C[C@H](O)CNC(=O)NCC[C@H](C)F 1686581486 1188750040 /nfs/dbraw/zinc/75/00/40/1188750040.db2.gz OFWHZLMGHYAOAL-BQBZGAKWSA-N 0 0 192.234 0.415 10 0 ACAERN C[C@H](O)CNC(=O)NCC[C@@H](C)F 1686581487 1188750071 /nfs/dbraw/zinc/75/00/71/1188750071.db2.gz OFWHZLMGHYAOAL-RQJHMYQMSA-N 0 0 192.234 0.415 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1C[C@H]2CCCC[C@H]21 712578123 1446432025 /nfs/dbraw/zinc/43/20/25/1446432025.db2.gz YNXBXZOQEZCUKQ-BWZBUEFSSA-N 0 0 193.254 0.837 10 0 ACAERN CCNC(=S)NCC(=O)OCC 13819885 1188765726 /nfs/dbraw/zinc/76/57/26/1188765726.db2.gz AEHNOEYJQPAMRV-UHFFFAOYSA-N 0 0 190.268 0.034 10 0 ACAERN c1ncc(-c2cncnc2)cn1 6091396 1188765729 /nfs/dbraw/zinc/76/57/29/1188765729.db2.gz NYRJZUWFXMJYAP-UHFFFAOYSA-N 0 0 158.164 0.934 10 0 ACAERN Cc1ncnnc1C 6069097 1188766291 /nfs/dbraw/zinc/76/62/91/1188766291.db2.gz MDBXMHMXXXURAL-UHFFFAOYSA-N 0 0 109.132 0.488 10 0 ACAERN CNC(=O)C(=O)Nc1cc(C)ccn1 9859726 1188766463 /nfs/dbraw/zinc/76/64/63/1188766463.db2.gz IFLFSDODXQPUIP-UHFFFAOYSA-N 0 0 193.206 0.075 10 0 ACAERN COCCCN1CC[C@H]1C(=O)OC 6228961 1188766487 /nfs/dbraw/zinc/76/64/87/1188766487.db2.gz DKPSXZHFLORYMZ-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN CNC(=O)COc1cc(C)ccc1N 19439293 1188766877 /nfs/dbraw/zinc/76/68/77/1188766877.db2.gz JEEHYEGRECLEQN-UHFFFAOYSA-N 0 0 194.234 0.702 10 0 ACAERN CNC(=O)c1ccc(C(N)=S)cc1 19427194 1188767002 /nfs/dbraw/zinc/76/70/02/1188767002.db2.gz HSIBRQJIZHDEBI-UHFFFAOYSA-N 0 0 194.259 0.680 10 0 ACAERN COC(=O)CCN(C)Cc1cnoc1 50067749 1188768264 /nfs/dbraw/zinc/76/82/64/1188768264.db2.gz WEOGIXZKKHWIQT-UHFFFAOYSA-N 0 0 198.222 0.670 10 0 ACAERN CCOC(=O)CN(C)Cc1cnoc1 50066460 1188768400 /nfs/dbraw/zinc/76/84/00/1188768400.db2.gz XNACCSPUMKSCJG-UHFFFAOYSA-N 0 0 198.222 0.670 10 0 ACAERN CCN(CC(=O)OC)Cc1cnoc1 49947543 1188768640 /nfs/dbraw/zinc/76/86/40/1188768640.db2.gz VNGBRRXQWHEGEB-UHFFFAOYSA-N 0 0 198.222 0.670 10 0 ACAERN CCOC(=O)N1CCC(NC#N)CC1 52832239 1188768954 /nfs/dbraw/zinc/76/89/54/1188768954.db2.gz XNGKWGQXQIOGQA-UHFFFAOYSA-N 0 0 197.238 0.678 10 0 ACAERN CN(C)C(=O)C(=O)Cc1ccccc1 58521415 1188768960 /nfs/dbraw/zinc/76/89/60/1188768960.db2.gz PWJSERYPCNGMDV-UHFFFAOYSA-N 0 0 191.230 0.886 10 0 ACAERN COC[C@@H](C)NC(C)(C)C(=O)OC 53173864 1188769027 /nfs/dbraw/zinc/76/90/27/1188769027.db2.gz BAPIKPOIYXSJIW-SSDOTTSWSA-N 0 0 189.255 0.563 10 0 ACAERN COC(CNC(=O)NC(C)C)OC 57999649 1188769366 /nfs/dbraw/zinc/76/93/66/1188769366.db2.gz VWDRTVVMPLRJQB-UHFFFAOYSA-N 0 0 190.243 0.313 10 0 ACAERN OCCCc1nnc(C2CC2)o1 58518217 1188769402 /nfs/dbraw/zinc/76/94/02/1188769402.db2.gz SKWLLPZNUHGLBB-UHFFFAOYSA-N 0 0 168.196 0.872 10 0 ACAERN CCCNC(=O)NCC(OC)OC 57532438 1188769405 /nfs/dbraw/zinc/76/94/05/1188769405.db2.gz AAIKRSRWYWTANM-UHFFFAOYSA-N 0 0 190.243 0.315 10 0 ACAERN COCCOCc1ccnc(N)c1 52754658 1188770170 /nfs/dbraw/zinc/77/01/70/1188770170.db2.gz VQFKAIVYFSMIGT-UHFFFAOYSA-N 0 0 182.223 0.827 10 0 ACAERN COC[C@H](C)NC(C)(C)C(=O)OC 53173863 1188770179 /nfs/dbraw/zinc/77/01/79/1188770179.db2.gz BAPIKPOIYXSJIW-ZETCQYMHSA-N 0 0 189.255 0.563 10 0 ACAERN COCCOCc1cccnc1N 52754654 1188770347 /nfs/dbraw/zinc/77/03/47/1188770347.db2.gz QJRHYTMYBKKVJX-UHFFFAOYSA-N 0 0 182.223 0.827 10 0 ACAERN CC(C)OC(=O)NCCOCCO 52925240 1188770647 /nfs/dbraw/zinc/77/06/47/1188770647.db2.gz YUWJMTDHPPXMFP-UHFFFAOYSA-N 0 0 191.227 0.130 10 0 ACAERN CCOC(=O)CCc1ccnnc1 59394408 1188770979 /nfs/dbraw/zinc/77/09/79/1188770979.db2.gz KNSLMKRFWWXLHO-UHFFFAOYSA-N 0 0 180.207 0.972 10 0 ACAERN CCc1nnc(C)o1 59508774 1188771896 /nfs/dbraw/zinc/77/18/96/1188771896.db2.gz HKGFHAZYWIMNAM-UHFFFAOYSA-N 0 0 112.132 0.940 10 0 ACAERN COCNC(=S)NC(C)C 59441783 1188771994 /nfs/dbraw/zinc/77/19/94/1188771994.db2.gz WNUOXTQXVJTLHQ-UHFFFAOYSA-N 0 0 162.258 0.463 10 0 ACAERN CCOC(=O)CCc1cc[nH]c(=O)c1 59556956 1188772250 /nfs/dbraw/zinc/77/22/50/1188772250.db2.gz QUUIEMPXUAMSAP-UHFFFAOYSA-N 0 0 195.218 0.871 10 0 ACAERN CCCNC(=S)NCOC 59441779 1188772255 /nfs/dbraw/zinc/77/22/55/1188772255.db2.gz HNPANXUCCSQJLG-UHFFFAOYSA-N 0 0 162.258 0.464 10 0 ACAERN CC[C@H](OC[C@@H]1CCCO1)C(N)=O 61679753 1188772780 /nfs/dbraw/zinc/77/27/80/1188772780.db2.gz OZSUZZWFFRFZJC-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@H](OC1CCC1)C(N)=O 61679975 1188772783 /nfs/dbraw/zinc/77/27/83/1188772783.db2.gz SDHVFFHNNRFNPK-ZETCQYMHSA-N 0 0 157.213 0.819 10 0 ACAERN CC(C)COC(=O)N1CC[C@@H](O)C1 61706604 1188772795 /nfs/dbraw/zinc/77/27/95/1188772795.db2.gz DBUSEAWMRDJCMI-MRVPVSSYSA-N 0 0 187.239 0.846 10 0 ACAERN CC[C@@H](OC[C@H]1CCCO1)C(N)=O 61679756 1188772798 /nfs/dbraw/zinc/77/27/98/1188772798.db2.gz OZSUZZWFFRFZJC-HTQZYQBOSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@@H](OCCOC(C)C)C(N)=O 61679752 1188772844 /nfs/dbraw/zinc/77/28/44/1188772844.db2.gz OGXBJTLEKDKFNF-MRVPVSSYSA-N 0 0 189.255 0.692 10 0 ACAERN CC[C@H](OCCOC(C)C)C(N)=O 61679751 1188772864 /nfs/dbraw/zinc/77/28/64/1188772864.db2.gz OGXBJTLEKDKFNF-QMMMGPOBSA-N 0 0 189.255 0.692 10 0 ACAERN O[C@H]1CCN(Cc2ncccn2)C1 61708059 1188772875 /nfs/dbraw/zinc/77/28/75/1188772875.db2.gz GJOZXMGBJAYZCE-QMMMGPOBSA-N 0 0 179.223 0.043 10 0 ACAERN CC[C@@H](OC1CCC1)C(N)=O 61679976 1188772889 /nfs/dbraw/zinc/77/28/89/1188772889.db2.gz SDHVFFHNNRFNPK-SSDOTTSWSA-N 0 0 157.213 0.819 10 0 ACAERN CC[C@H](OC[C@H]1CCCO1)C(N)=O 61679755 1188772919 /nfs/dbraw/zinc/77/29/19/1188772919.db2.gz OZSUZZWFFRFZJC-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@@H](OC[C@@H]1CCCO1)C(N)=O 61679754 1188772924 /nfs/dbraw/zinc/77/29/24/1188772924.db2.gz OZSUZZWFFRFZJC-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN CCCCNC(=O)N1CC[C@@H](O)C1 61706606 1188773022 /nfs/dbraw/zinc/77/30/22/1188773022.db2.gz MSDOLZVHZFXTFC-MRVPVSSYSA-N 0 0 186.255 0.563 10 0 ACAERN CCOC(=O)C(=O)Nc1cnoc1 61685791 1188773032 /nfs/dbraw/zinc/77/30/32/1188773032.db2.gz HMZZXTDEHOODBP-UHFFFAOYSA-N 0 0 184.151 0.176 10 0 ACAERN CCC(=O)Cc1ccncn1 63023162 1188773730 /nfs/dbraw/zinc/77/37/30/1188773730.db2.gz KBKWEUGGQWZXLU-UHFFFAOYSA-N 0 0 150.181 0.998 10 0 ACAERN COC(=O)Cc1ccc2n[nH]nc2c1 77987875 1188774226 /nfs/dbraw/zinc/77/42/26/1188774226.db2.gz WZDQGVPBXXHSFT-UHFFFAOYSA-N 0 0 191.190 0.673 10 0 ACAERN Cc1nc(C)c(CN2CC(O)C2)s1 74237147 1188774641 /nfs/dbraw/zinc/77/46/41/1188774641.db2.gz TXZRPRFSRPFCFV-UHFFFAOYSA-N 0 0 198.291 0.936 10 0 ACAERN Nc1cnc(-c2cc[nH]n2)nc1 74341720 1188775259 /nfs/dbraw/zinc/77/52/59/1188775259.db2.gz BLQSXJVLCYEQJD-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Cn1ccc(-c2ccc(N)nn2)n1 74308793 1188775401 /nfs/dbraw/zinc/77/54/01/1188775401.db2.gz NJPKHNFCFKBDLO-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCCNC(=O)NCC[C@H](C)O 78782427 1188776153 /nfs/dbraw/zinc/77/61/53/1188776153.db2.gz LIMDVTJUEXJPPM-ZETCQYMHSA-N 0 0 174.244 0.467 10 0 ACAERN OCCCCOC[C@H]1CO1 82036087 1188776215 /nfs/dbraw/zinc/77/62/15/1188776215.db2.gz CYCBPQPFMHUATH-ZETCQYMHSA-N 0 0 146.186 0.174 10 0 ACAERN CCOC[C@H](C)OCCO 78286480 1188776303 /nfs/dbraw/zinc/77/63/03/1188776303.db2.gz JSHGZNJWPJKQIP-ZETCQYMHSA-N 0 0 148.202 0.420 10 0 ACAERN CCOC[C@@H](C)OCCO 78286478 1188776351 /nfs/dbraw/zinc/77/63/51/1188776351.db2.gz JSHGZNJWPJKQIP-SSDOTTSWSA-N 0 0 148.202 0.420 10 0 ACAERN OCCCCOC[C@@H]1CO1 82036088 1188776407 /nfs/dbraw/zinc/77/64/07/1188776407.db2.gz CYCBPQPFMHUATH-SSDOTTSWSA-N 0 0 146.186 0.174 10 0 ACAERN Cc1nn(C)c(C)c1NC[C@H](C)O 82710919 1188776724 /nfs/dbraw/zinc/77/67/24/1188776724.db2.gz AFXVDPMXPWNUOX-LURJTMIESA-N 0 0 183.255 0.830 10 0 ACAERN C[C@H](O)CNc1cncnc1 82710914 1188776773 /nfs/dbraw/zinc/77/67/73/1188776773.db2.gz KPPASZXUSBBNOA-LURJTMIESA-N 0 0 153.185 0.269 10 0 ACAERN C[C@H](O)CNc1cccnc1 82710912 1188777212 /nfs/dbraw/zinc/77/72/12/1188777212.db2.gz HEUGWCBUBBUQFE-ZETCQYMHSA-N 0 0 152.197 0.874 10 0 ACAERN CCNC(=O)N1CCCC[C@H]1C(N)=O 136025280 1188778441 /nfs/dbraw/zinc/77/84/41/1188778441.db2.gz AQSBSMIMJSUEPT-ZETCQYMHSA-N 0 0 199.254 0.056 10 0 ACAERN COCCCNC(=S)N1CCC1 135889547 1188778503 /nfs/dbraw/zinc/77/85/03/1188778503.db2.gz HRSYHUMQWRQCTB-UHFFFAOYSA-N 0 0 188.296 0.603 10 0 ACAERN COC(=O)Nc1ccn(C)n1 135963816 1188778547 /nfs/dbraw/zinc/77/85/47/1188778547.db2.gz XJZWBMKRECNLJU-UHFFFAOYSA-N 0 0 155.157 0.598 10 0 ACAERN CCNC(=O)N1CCCC[C@@H]1C(N)=O 136025252 1188778723 /nfs/dbraw/zinc/77/87/23/1188778723.db2.gz AQSBSMIMJSUEPT-SSDOTTSWSA-N 0 0 199.254 0.056 10 0 ACAERN COC(=O)Nc1ccon1 135863261 1188778793 /nfs/dbraw/zinc/77/87/93/1188778793.db2.gz OAGOQQTXCHKAOQ-UHFFFAOYSA-N 0 0 142.114 0.853 10 0 ACAERN COC(=O)Nc1cc(C)nn1C 136177091 1188778881 /nfs/dbraw/zinc/77/88/81/1188778881.db2.gz HLXBMHNKILKYGI-UHFFFAOYSA-N 0 0 169.184 0.907 10 0 ACAERN CC(=O)CNC(=O)NCC(F)(F)F 135917890 1188778897 /nfs/dbraw/zinc/77/88/97/1188778897.db2.gz HPJFQQSTBSBPEQ-UHFFFAOYSA-N 0 0 198.144 0.437 10 0 ACAERN CCNC(=S)NCCC(=O)OC 135899829 1188779012 /nfs/dbraw/zinc/77/90/12/1188779012.db2.gz WLEDYZHCFCFJFX-UHFFFAOYSA-N 0 0 190.268 0.034 10 0 ACAERN CCNC(=O)N[C@@H](C)c1nncn1C 136047718 1188779081 /nfs/dbraw/zinc/77/90/81/1188779081.db2.gz DKWVITIGNKUYJY-LURJTMIESA-N 0 0 197.242 0.195 10 0 ACAERN CC(C)S(=O)(=O)NC[C@@H]1C[C@H]1C 136169370 1188779095 /nfs/dbraw/zinc/77/90/95/1188779095.db2.gz HFEAZAYGICOMBP-SFYZADRCSA-N 0 0 191.296 0.970 10 0 ACAERN C[C@H](NC(=O)NC1CCCC1)C(N)=O 135986168 1188779102 /nfs/dbraw/zinc/77/91/02/1188779102.db2.gz QDCPSGZZPLLORU-LURJTMIESA-N 0 0 199.254 0.102 10 0 ACAERN COCCn1cc(NC(=O)OC)cn1 136146797 1188779116 /nfs/dbraw/zinc/77/91/16/1188779116.db2.gz BUONDMNIHSGANH-UHFFFAOYSA-N 0 0 199.210 0.708 10 0 ACAERN CCNC(=O)N[C@H](C)c1nncn1C 136047745 1188779205 /nfs/dbraw/zinc/77/92/05/1188779205.db2.gz DKWVITIGNKUYJY-ZCFIWIBFSA-N 0 0 197.242 0.195 10 0 ACAERN COc1ccc(=O)n([C@@H](C)[C@@H](C)O)n1 157667075 1188779273 /nfs/dbraw/zinc/77/92/73/1188779273.db2.gz JWONYBYNQWQJIP-NKWVEPMBSA-N 0 0 198.222 0.194 10 0 ACAERN COc1ccc(=O)n([C@H](C)[C@H](C)O)n1 157667501 1188779406 /nfs/dbraw/zinc/77/94/06/1188779406.db2.gz JWONYBYNQWQJIP-RQJHMYQMSA-N 0 0 198.222 0.194 10 0 ACAERN COc1cnccc1CN(C)CCO 157702677 1188779580 /nfs/dbraw/zinc/77/95/80/1188779580.db2.gz BZHDTDRBUIPDRN-UHFFFAOYSA-N 0 0 196.250 0.514 10 0 ACAERN COc1ccc(=O)n([C@@H](C)[C@H](C)O)n1 157667344 1188779604 /nfs/dbraw/zinc/77/96/04/1188779604.db2.gz JWONYBYNQWQJIP-BQBZGAKWSA-N 0 0 198.222 0.194 10 0 ACAERN COc1ccc(=O)n([C@H](C)[C@@H](C)O)n1 157667214 1188779647 /nfs/dbraw/zinc/77/96/47/1188779647.db2.gz JWONYBYNQWQJIP-RNFRBKRXSA-N 0 0 198.222 0.194 10 0 ACAERN CCS(=O)(=O)N(C)CCSC 157636136 1188779801 /nfs/dbraw/zinc/77/98/01/1188779801.db2.gz YCNSMAAVVSKNEX-UHFFFAOYSA-N 0 0 197.325 0.631 10 0 ACAERN C[C@@H](CCO)Nc1ncccc1N 157744067 1188779822 /nfs/dbraw/zinc/77/98/22/1188779822.db2.gz IEPDQYDTCCMZOV-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN C[C@H](CCO)Nc1ncccc1N 157744207 1188779878 /nfs/dbraw/zinc/77/98/78/1188779878.db2.gz IEPDQYDTCCMZOV-SSDOTTSWSA-N 0 0 181.239 0.847 10 0 ACAERN C=CC(=O)NCCC(=O)NC(C)C 158568915 1188780076 /nfs/dbraw/zinc/78/00/76/1188780076.db2.gz PQVHZJBEBJJXEY-UHFFFAOYSA-N 0 0 184.239 0.203 10 0 ACAERN C[C@@H](NS(N)(=O)=O)C1CCCC1 158637175 1188780205 /nfs/dbraw/zinc/78/02/05/1188780205.db2.gz GHNLXCFBFSODEA-ZCFIWIBFSA-N 0 0 192.284 0.358 10 0 ACAERN C[C@H](NS(N)(=O)=O)C1CCCC1 158637077 1188780443 /nfs/dbraw/zinc/78/04/43/1188780443.db2.gz GHNLXCFBFSODEA-LURJTMIESA-N 0 0 192.284 0.358 10 0 ACAERN C(C[C@@H]1C[C@H]2CC[C@@H]1[NH2+]2)c1nn[n-]n1 238117783 1446449265 /nfs/dbraw/zinc/44/92/65/1446449265.db2.gz OQENGCMVARJSFF-PRJMDXOYSA-N 0 0 193.254 0.273 10 0 ACAERN CC[C@H](NCC(C)(C)O)C(=O)OC 168372269 1188781954 /nfs/dbraw/zinc/78/19/54/1188781954.db2.gz GRLVDDVIAYLDSH-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@@H](NCC(C)(C)O)C(=O)OC 168372346 1188782048 /nfs/dbraw/zinc/78/20/48/1188782048.db2.gz GRLVDDVIAYLDSH-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN CN(C)C(=O)NCCc1cn(C)cn1 170276715 1188782483 /nfs/dbraw/zinc/78/24/83/1188782483.db2.gz NYBDUTZVWRSDAH-UHFFFAOYSA-N 0 0 196.254 0.234 10 0 ACAERN C/C=C/C(=O)N1CC[C@H](OC)C1 170517172 1188782514 /nfs/dbraw/zinc/78/25/14/1188782514.db2.gz GRRLDBTVMYMHRG-RTMURIBGSA-N 0 0 169.224 0.810 10 0 ACAERN CCN1C(=O)O[C@@H](C)C1=O 196241230 1188782942 /nfs/dbraw/zinc/78/29/42/1188782942.db2.gz MAAKBCDJMFEARJ-BYPYZUCNSA-N 0 0 143.142 0.374 10 0 ACAERN CCNC(=O)Nc1ncccc1O 196627545 1188783338 /nfs/dbraw/zinc/78/33/38/1188783338.db2.gz RGZZOJAJTBOVOO-UHFFFAOYSA-N 0 0 181.195 0.929 10 0 ACAERN CCCNC(=O)NCCCCO 197763661 1188783630 /nfs/dbraw/zinc/78/36/30/1188783630.db2.gz SCRXLCWBQQUVDX-UHFFFAOYSA-N 0 0 174.244 0.468 10 0 ACAERN CCN[C@@H](CC(=O)[O-])C(=O)OCC 200611523 1188784376 /nfs/dbraw/zinc/78/43/76/1188784376.db2.gz CYAJIUYCGKKUMQ-LURJTMIESA-N 0 0 189.211 0.002 10 0 ACAERN COCc1nccnc1N 200583229 1188784483 /nfs/dbraw/zinc/78/44/83/1188784483.db2.gz XJIVKKDACRKDMI-UHFFFAOYSA-N 0 0 139.158 0.205 10 0 ACAERN CC(=O)NC1C[NH+](CC(C)(C)C)C1 200627560 1188784491 /nfs/dbraw/zinc/78/44/91/1188784491.db2.gz AELSDGJMADUABM-UHFFFAOYSA-N 0 0 184.283 0.853 10 0 ACAERN CCCOC(=O)NCC(C)=O 203323000 1188785103 /nfs/dbraw/zinc/78/51/03/1188785103.db2.gz LZSHFLPXIZVVBG-UHFFFAOYSA-N 0 0 159.185 0.712 10 0 ACAERN CN(C)C(=O)c1cc(CO)ccn1 203157159 1188785275 /nfs/dbraw/zinc/78/52/75/1188785275.db2.gz OCLLSOCUPUYHED-UHFFFAOYSA-N 0 0 180.207 0.276 10 0 ACAERN CN(C)Cc1csnn1 215610217 1188786120 /nfs/dbraw/zinc/78/61/20/1188786120.db2.gz RWLMNEWSWGXVFK-UHFFFAOYSA-N 0 0 143.215 0.600 10 0 ACAERN c1cnc(Nc2ncc[nH]2)cn1 215816517 1188786152 /nfs/dbraw/zinc/78/61/52/1188786152.db2.gz DMIKYTGHYVMKAA-UHFFFAOYSA-N 0 0 161.168 0.943 10 0 ACAERN COC(=O)N1CCC(F)(F)[C@@H](N)C1 214911187 1188786162 /nfs/dbraw/zinc/78/61/62/1188786162.db2.gz DHSMYWJNOYFDEX-YFKPBYRVSA-N 0 0 194.181 0.421 10 0 ACAERN COC(=O)N1CCC(F)(F)[C@H](N)C1 214911139 1188786202 /nfs/dbraw/zinc/78/62/02/1188786202.db2.gz DHSMYWJNOYFDEX-RXMQYKEDSA-N 0 0 194.181 0.421 10 0 ACAERN COCCOc1cccnn1 215774323 1188786275 /nfs/dbraw/zinc/78/62/75/1188786275.db2.gz VYHZUPHDCMJPIT-UHFFFAOYSA-N 0 0 154.169 0.502 10 0 ACAERN Cc1nnc(-c2cccc[n+]2[O-])o1 220658705 1188786903 /nfs/dbraw/zinc/78/69/03/1188786903.db2.gz ALRBZIZTPDHMPC-UHFFFAOYSA-N 0 0 177.163 0.678 10 0 ACAERN CCNC(=O)NCCc1noc(C)n1 223464351 1188787393 /nfs/dbraw/zinc/78/73/93/1188787393.db2.gz DWYURBLKSWBNQQ-UHFFFAOYSA-N 0 0 198.226 0.240 10 0 ACAERN COC(=O)NCCc1noc(C)n1 223489412 1188787414 /nfs/dbraw/zinc/78/74/14/1188787414.db2.gz PSQNQEXBJGIJSI-UHFFFAOYSA-N 0 0 185.183 0.277 10 0 ACAERN C#C[C@@H](C)NC(=O)[C@H]1CC[C@@H](C)O1 228868656 1188790000 /nfs/dbraw/zinc/79/00/00/1188790000.db2.gz JTYGPSQANJOFHU-IWSPIJDZSA-N 0 0 181.235 0.692 10 0 ACAERN CC(C)OC(=O)N[C@@H]1CNC(=O)C1 229041015 1188790582 /nfs/dbraw/zinc/79/05/82/1188790582.db2.gz JOTMXCYRGLLHSW-LURJTMIESA-N 0 0 186.211 0.010 10 0 ACAERN CC(C)OC(=O)N[C@H]1CNC(=O)C1 229041028 1188791082 /nfs/dbraw/zinc/79/10/82/1188791082.db2.gz JOTMXCYRGLLHSW-ZCFIWIBFSA-N 0 0 186.211 0.010 10 0 ACAERN CC[C@@H]([NH2+]Cc1nnn[n-]1)C1CC1 83056162 1446457526 /nfs/dbraw/zinc/45/75/26/1446457526.db2.gz YBZYJUUFFNPBCV-SSDOTTSWSA-N 0 0 181.243 0.478 10 0 ACAERN COC(=O)Nc1cnc(C)cn1 243086402 1188794415 /nfs/dbraw/zinc/79/44/15/1188794415.db2.gz ITTQIZRPEUPVKL-UHFFFAOYSA-N 0 0 167.168 0.963 10 0 ACAERN CC[C@@H](O)CN[C@H](CC)C(=O)OC 229963383 1188791437 /nfs/dbraw/zinc/79/14/37/1188791437.db2.gz UATNFMBAUJDHRY-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@H](NC[C@H](O)CC)C(=O)OC 229963372 1188791541 /nfs/dbraw/zinc/79/15/41/1188791541.db2.gz UATNFMBAUJDHRY-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@H]([NH2+][C@@H]1C[C@H](C)[C@H]1C)c1nnn[n-]1 307041539 1446457912 /nfs/dbraw/zinc/45/79/12/1446457912.db2.gz LAJBVLUNCDVBMB-FKSUSPILSA-N 0 0 195.270 0.895 10 0 ACAERN Cc1nonc1CNC[C@@H](O)C(C)C 229980329 1188791882 /nfs/dbraw/zinc/79/18/82/1188791882.db2.gz HIPORRWIWVJEFS-SECBINFHSA-N 0 0 199.254 0.485 10 0 ACAERN CC[C@@H](O)CNCC(=O)OC(C)C 229976596 1188791893 /nfs/dbraw/zinc/79/18/93/1188791893.db2.gz RIKNBLKERSAQGW-MRVPVSSYSA-N 0 0 189.255 0.299 10 0 ACAERN Cc1nonc1CNC[C@H](O)C(C)C 229980324 1188792041 /nfs/dbraw/zinc/79/20/41/1188792041.db2.gz HIPORRWIWVJEFS-VIFPVBQESA-N 0 0 199.254 0.485 10 0 ACAERN COC(=O)[C@H](C)NC[C@@H](O)C(C)C 229971399 1188792078 /nfs/dbraw/zinc/79/20/78/1188792078.db2.gz WFRHQUIECBPAEB-JGVFFNPUSA-N 0 0 189.255 0.154 10 0 ACAERN CC(C)[C@H](O)CNCc1ncccn1 229980089 1188792116 /nfs/dbraw/zinc/79/21/16/1188792116.db2.gz POBOXKUSRCVXQL-SECBINFHSA-N 0 0 195.266 0.583 10 0 ACAERN CC(C)[C@@H](O)CNCc1ncccn1 229980082 1188792151 /nfs/dbraw/zinc/79/21/51/1188792151.db2.gz POBOXKUSRCVXQL-VIFPVBQESA-N 0 0 195.266 0.583 10 0 ACAERN COC(=O)[C@H](C)NC[C@H](O)C(C)C 229971408 1188792174 /nfs/dbraw/zinc/79/21/74/1188792174.db2.gz WFRHQUIECBPAEB-YUMQZZPRSA-N 0 0 189.255 0.154 10 0 ACAERN c1cnnc(-c2cn[nH]c2)c1 231234706 1188792556 /nfs/dbraw/zinc/79/25/56/1188792556.db2.gz DQMOBPNVVLXJAG-UHFFFAOYSA-N 0 0 146.153 0.867 10 0 ACAERN COC(OC)c1cnccn1 231138650 1188792636 /nfs/dbraw/zinc/79/26/36/1188792636.db2.gz NIBJCESTFHTYHN-UHFFFAOYSA-N 0 0 154.169 0.768 10 0 ACAERN COC[C@@H](O)CCNc1cccnn1 231563564 1188792927 /nfs/dbraw/zinc/79/29/27/1188792927.db2.gz VCQVOLLZZMVHMI-QMMMGPOBSA-N 0 0 197.238 0.286 10 0 ACAERN COC[C@H](O)CCNc1cccnn1 231563586 1188792998 /nfs/dbraw/zinc/79/29/98/1188792998.db2.gz VCQVOLLZZMVHMI-MRVPVSSYSA-N 0 0 197.238 0.286 10 0 ACAERN CC(C)(C)OC(=O)CCNO 232573577 1188793301 /nfs/dbraw/zinc/79/33/01/1188793301.db2.gz XIIFIHNZSDRKEM-UHFFFAOYSA-N 0 0 161.201 0.697 10 0 ACAERN CC(C)(O)C(=O)Nc1cccnn1 232574451 1188793365 /nfs/dbraw/zinc/79/33/65/1188793365.db2.gz KBRGNNZXBJAQQM-UHFFFAOYSA-N 0 0 181.195 0.186 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nnc(C2CCC2)o1 238427497 1188793614 /nfs/dbraw/zinc/79/36/14/1188793614.db2.gz QIGMJYNAXMIYGL-IYSWYEEDSA-N 0 0 197.238 0.718 10 0 ACAERN C[C@@H](O)CC(=O)N1CC=CC1 238426909 1188793630 /nfs/dbraw/zinc/79/36/30/1188793630.db2.gz UXGNDWZBSZHUEN-SSDOTTSWSA-N 0 0 155.197 0.156 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nnc(C2CC2)o1 238427475 1188793665 /nfs/dbraw/zinc/79/36/65/1188793665.db2.gz MOGXUUFLJMAYDM-INEUFUBQSA-N 0 0 183.211 0.328 10 0 ACAERN CCNC(=S)NCC(OC)OC 243820924 1188793856 /nfs/dbraw/zinc/79/38/56/1188793856.db2.gz QVDWNWSIJYGIII-UHFFFAOYSA-N 0 0 192.284 0.089 10 0 ACAERN CC(=O)CCC(=O)Nc1ncccn1 243033037 1188793907 /nfs/dbraw/zinc/79/39/07/1188793907.db2.gz IBERYALMOUVRLB-UHFFFAOYSA-N 0 0 193.206 0.784 10 0 ACAERN CNC(=S)Nc1ccc[nH]c1=O 244034500 1188793937 /nfs/dbraw/zinc/79/39/37/1188793937.db2.gz SUYDHDOCHUHPAH-UHFFFAOYSA-N 0 0 183.236 0.703 10 0 ACAERN CC[C@H](C)OC(=O)NC[C@@H](C)O 244449671 1188793948 /nfs/dbraw/zinc/79/39/48/1188793948.db2.gz ZAYXTJPUGATYOB-RQJHMYQMSA-N 0 0 175.228 0.892 10 0 ACAERN CC[C@@H](C)OC(=O)N(C)CCO 244180215 1188793984 /nfs/dbraw/zinc/79/39/84/1188793984.db2.gz VIQWZWKDAIVPDY-SSDOTTSWSA-N 0 0 175.228 0.846 10 0 ACAERN CC[C@@H](C)OC(=O)NC[C@H](C)O 244449669 1188794119 /nfs/dbraw/zinc/79/41/19/1188794119.db2.gz ZAYXTJPUGATYOB-NKWVEPMBSA-N 0 0 175.228 0.892 10 0 ACAERN CC[C@@H](C)NC(=S)N(C)CCO 243111385 1188794204 /nfs/dbraw/zinc/79/42/04/1188794204.db2.gz JEULLXNBSIVZQF-SSDOTTSWSA-N 0 0 190.312 0.584 10 0 ACAERN CC[C@H](C)COC(=O)NCCO 243705423 1188794212 /nfs/dbraw/zinc/79/42/12/1188794212.db2.gz PMJSDDBNEJPQFJ-ZETCQYMHSA-N 0 0 175.228 0.751 10 0 ACAERN COC(=O)Nc1ccc(OC)nn1 243255632 1188794254 /nfs/dbraw/zinc/79/42/54/1188794254.db2.gz KSGDUGDVFGKSKY-UHFFFAOYSA-N 0 0 183.167 0.664 10 0 ACAERN CC[C@@H](C)OC(=O)NC[C@@H](C)O 244449670 1188794277 /nfs/dbraw/zinc/79/42/77/1188794277.db2.gz ZAYXTJPUGATYOB-RNFRBKRXSA-N 0 0 175.228 0.892 10 0 ACAERN CCCCNC(=S)N(C)CCO 243105939 1188794324 /nfs/dbraw/zinc/79/43/24/1188794324.db2.gz JDSZBTNMSVMAEI-UHFFFAOYSA-N 0 0 190.312 0.585 10 0 ACAERN CN(CCO)C(=S)NC(C)(C)C 243493296 1188794330 /nfs/dbraw/zinc/79/43/30/1188794330.db2.gz NRCKIRJAPUCTPK-UHFFFAOYSA-N 0 0 190.312 0.584 10 0 ACAERN CC[C@@H](C)COC(=O)NCCO 243705422 1188794358 /nfs/dbraw/zinc/79/43/58/1188794358.db2.gz PMJSDDBNEJPQFJ-SSDOTTSWSA-N 0 0 175.228 0.751 10 0 ACAERN CC(=O)CCC(=O)Nc1cccnn1 243961408 1188794366 /nfs/dbraw/zinc/79/43/66/1188794366.db2.gz SARJMBJBRGICPB-UHFFFAOYSA-N 0 0 193.206 0.784 10 0 ACAERN CC[C@H](C)OC(=O)NC[C@H](C)O 244449668 1188794377 /nfs/dbraw/zinc/79/43/77/1188794377.db2.gz ZAYXTJPUGATYOB-BQBZGAKWSA-N 0 0 175.228 0.892 10 0 ACAERN CNC(=S)Nc1cccnn1 243112598 1188794405 /nfs/dbraw/zinc/79/44/05/1188794405.db2.gz JFLIPFQYDHVFFC-UHFFFAOYSA-N 0 0 168.225 0.393 10 0 ACAERN CC(C)CNC(=S)N(C)CCO 243461337 1188794430 /nfs/dbraw/zinc/79/44/30/1188794430.db2.gz NHGZZTQBMHETBC-UHFFFAOYSA-N 0 0 190.312 0.441 10 0 ACAERN CC[C@H](C)NC(=S)N(C)CCO 243111386 1188794449 /nfs/dbraw/zinc/79/44/49/1188794449.db2.gz JEULLXNBSIVZQF-ZETCQYMHSA-N 0 0 190.312 0.584 10 0 ACAERN CCNC(=O)NCc1cnccn1 242894901 1188794487 /nfs/dbraw/zinc/79/44/87/1188794487.db2.gz GODYQIOIGSQKIU-UHFFFAOYSA-N 0 0 180.211 0.296 10 0 ACAERN CCNC(=O)Nc1cnc(C)cn1 244171866 1188794492 /nfs/dbraw/zinc/79/44/92/1188794492.db2.gz VDZOBEIVXUOPOP-UHFFFAOYSA-N 0 0 180.211 0.926 10 0 ACAERN CC[C@H](C)OC(=O)N(C)CCO 244180216 1188794501 /nfs/dbraw/zinc/79/45/01/1188794501.db2.gz VIQWZWKDAIVPDY-ZETCQYMHSA-N 0 0 175.228 0.846 10 0 ACAERN CC(=O)NCc1nc2c([nH]1)CCCC2 243460187 1188794562 /nfs/dbraw/zinc/79/45/62/1188794562.db2.gz NGQFBSJSJUGPSE-UHFFFAOYSA-N 0 0 193.250 0.925 10 0 ACAERN CCNC(=O)Nc1ccc[nH]c1=O 243070211 1188794569 /nfs/dbraw/zinc/79/45/69/1188794569.db2.gz IKRCQDRUOZAFMH-UHFFFAOYSA-N 0 0 181.195 0.929 10 0 ACAERN CNC(=S)Nc1ccc(OC)nn1 244370532 1188794572 /nfs/dbraw/zinc/79/45/72/1188794572.db2.gz XYPITYZOTURQMN-UHFFFAOYSA-N 0 0 198.251 0.401 10 0 ACAERN CCNC(=O)Nc1ccc(OC)nn1 242910331 1188794690 /nfs/dbraw/zinc/79/46/90/1188794690.db2.gz GSVVXMPRSNQRHR-UHFFFAOYSA-N 0 0 196.210 0.627 10 0 ACAERN CC(C)NC(=S)N(C)CCO 244468307 1188794703 /nfs/dbraw/zinc/79/47/03/1188794703.db2.gz ZFMTXXASCCBWEU-UHFFFAOYSA-N 0 0 176.285 0.193 10 0 ACAERN Cc1cc(=O)n(CCC[NH3+])[n-]1 250872063 1188795091 /nfs/dbraw/zinc/79/50/91/1188795091.db2.gz DQMYTAMSELSUEK-UHFFFAOYSA-N 0 0 155.201 0.246 10 0 ACAERN CCS(=O)(=O)Cc1cnc(C)o1 257993088 1188795822 /nfs/dbraw/zinc/79/58/22/1188795822.db2.gz BMNLGCRIXHCMHQ-UHFFFAOYSA-N 0 0 189.236 0.918 10 0 ACAERN CCc1nnc([C@@H]2COCCN2)o1 257971940 1188795857 /nfs/dbraw/zinc/79/58/57/1188795857.db2.gz YRNOPHPENZCJTN-LURJTMIESA-N 0 0 183.211 0.293 10 0 ACAERN OCCc1nc(-c2cccnc2)no1 258204791 1188795865 /nfs/dbraw/zinc/79/58/65/1188795865.db2.gz ZNEAIXUHZGKDTC-UHFFFAOYSA-N 0 0 191.190 0.666 10 0 ACAERN Cn1nccc1CC(=O)NC1CC1 306175808 1188796240 /nfs/dbraw/zinc/79/62/40/1188796240.db2.gz NIULQJMSTOZTPA-UHFFFAOYSA-N 0 0 179.223 0.241 10 0 ACAERN COC1CN(Cc2cccc(N)n2)C1 306197764 1188796596 /nfs/dbraw/zinc/79/65/96/1188796596.db2.gz RUIJJKSSQQFWRH-UHFFFAOYSA-N 0 0 193.250 0.494 10 0 ACAERN CN(C(=O)C1CCC1)S(C)(=O)=O 306245178 1188796928 /nfs/dbraw/zinc/79/69/28/1188796928.db2.gz VXDHKGHSSAPPFI-UHFFFAOYSA-N 0 0 191.252 0.205 10 0 ACAERN C[C@@H](CCO)Nc1ccn(C)c(=O)c1 306246624 1188796992 /nfs/dbraw/zinc/79/69/92/1188796992.db2.gz DFRXPPKUCZNUSF-QMMMGPOBSA-N 0 0 196.250 0.568 10 0 ACAERN C[C@H](CCO)Nc1ccn(C)c(=O)c1 306246623 1188797095 /nfs/dbraw/zinc/79/70/95/1188797095.db2.gz DFRXPPKUCZNUSF-MRVPVSSYSA-N 0 0 196.250 0.568 10 0 ACAERN O=C1NCC[C@@H]1NCc1cncs1 306243304 1188797116 /nfs/dbraw/zinc/79/71/16/1188797116.db2.gz WXSMVCUCPQQKIG-ZETCQYMHSA-N 0 0 197.263 0.121 10 0 ACAERN COc1ncc(NC[C@H](C)O)cn1 306269975 1188797346 /nfs/dbraw/zinc/79/73/46/1188797346.db2.gz SZIBGFMVTOVPPZ-LURJTMIESA-N 0 0 183.211 0.278 10 0 ACAERN CONC(=O)c1ccc(C)c(C)n1 306270102 1188797393 /nfs/dbraw/zinc/79/73/93/1188797393.db2.gz NWWPAZFPMQAVKP-UHFFFAOYSA-N 0 0 180.207 0.990 10 0 ACAERN Cc1nccc(NCC2C[NH+](C)C2)n1 306292253 1188797641 /nfs/dbraw/zinc/79/76/41/1188797641.db2.gz RYXSJYIRYQDGEA-UHFFFAOYSA-N 0 0 192.266 0.759 10 0 ACAERN CN(C)C(=O)Cc1cncnc1 306292601 1188797687 /nfs/dbraw/zinc/79/76/87/1188797687.db2.gz VNVUDPYWTVQWNC-UHFFFAOYSA-N 0 0 165.196 0.107 10 0 ACAERN CC(=O)[C@@H]1CCCN1C(=O)C(F)F 306451136 1188798576 /nfs/dbraw/zinc/79/85/76/1188798576.db2.gz ASNGWZSYUCNQHQ-LURJTMIESA-N 0 0 191.177 0.832 10 0 ACAERN O=C(c1ncccc1O)N1CC=CC1 306505917 1188798833 /nfs/dbraw/zinc/79/88/33/1188798833.db2.gz URCBAIRKFBRLAK-UHFFFAOYSA-N 0 0 190.202 0.799 10 0 ACAERN CCN1CC(NC(=O)C=C(C)C)C1 306505565 1188798984 /nfs/dbraw/zinc/79/89/84/1188798984.db2.gz FMDSNFWYASNZEI-UHFFFAOYSA-N 0 0 182.267 0.773 10 0 ACAERN Cn1nnnc1NC/C=C/C1CC1 306505839 1188799040 /nfs/dbraw/zinc/79/90/40/1188799040.db2.gz FWWXVLFXFOVVGQ-NSCUHMNNSA-N 0 0 179.227 0.588 10 0 ACAERN COC(=O)Nc1cn(C)nc1OC 306502987 1188799138 /nfs/dbraw/zinc/79/91/38/1188799138.db2.gz UPABSSHEAINTSQ-UHFFFAOYSA-N 0 0 185.183 0.607 10 0 ACAERN O=C(N[C@@H]1C[C@H]1C1CC1)[C@@H]1CCO1 306525210 1188799352 /nfs/dbraw/zinc/79/93/52/1188799352.db2.gz PLSJVOKBZFIJHJ-YIZRAAEISA-N 0 0 181.235 0.690 10 0 ACAERN O=C(N[C@@H]1C[C@H]1C1CC1)[C@H]1CCO1 306525209 1188799368 /nfs/dbraw/zinc/79/93/68/1188799368.db2.gz PLSJVOKBZFIJHJ-DJLDLDEBSA-N 0 0 181.235 0.690 10 0 ACAERN CN(C#N)C(=O)c1cnccn1 306545676 1188799612 /nfs/dbraw/zinc/79/96/12/1188799612.db2.gz DKYJYXVIWCZPOJ-UHFFFAOYSA-N 0 0 162.152 0.030 10 0 ACAERN COC(OC)c1nccnc1N 306546307 1188799690 /nfs/dbraw/zinc/79/96/90/1188799690.db2.gz ALQDLWXFHCZHGG-UHFFFAOYSA-N 0 0 169.184 0.350 10 0 ACAERN CCCC(=O)N(C)C#N 306546424 1188799732 /nfs/dbraw/zinc/79/97/32/1188799732.db2.gz DASNDSAUCCUQFZ-UHFFFAOYSA-N 0 0 126.159 0.726 10 0 ACAERN CS(=O)(=O)N1CCc2cccnc21 306544499 1188799888 /nfs/dbraw/zinc/79/98/88/1188799888.db2.gz YJFBYIRKJUKVSZ-UHFFFAOYSA-N 0 0 198.247 0.404 10 0 ACAERN CN(CC1CC1)c1ncnc(N)n1 306619998 1188800110 /nfs/dbraw/zinc/80/01/10/1188800110.db2.gz WBKFRUDYAQVJBS-UHFFFAOYSA-N 0 0 179.227 0.300 10 0 ACAERN C=CS(=O)(=O)Nc1cnn(C)c1 306650898 1188800291 /nfs/dbraw/zinc/80/02/91/1188800291.db2.gz RTXDPEORTZWPCH-UHFFFAOYSA-N 0 0 187.224 0.305 10 0 ACAERN CC(C)OC(=O)N1C[C@@H](O)C[C@H]1C 306744994 1188800519 /nfs/dbraw/zinc/80/05/19/1188800519.db2.gz ZHPALRUAJXVOIY-SFYZADRCSA-N 0 0 187.239 0.987 10 0 ACAERN CC[C@H]1[C@@H](CO)CCN1C(C)=O 306743045 1188800443 /nfs/dbraw/zinc/80/04/43/1188800443.db2.gz GSJFRGKBLUINHW-BDAKNGLRSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@]1(CO)CCN(c2cnccn2)C1 306726855 1188800741 /nfs/dbraw/zinc/80/07/41/1188800741.db2.gz APRRNDCKKCOBLJ-JTQLQIEISA-N 0 0 193.250 0.685 10 0 ACAERN CC(C)OC(=O)N1C[C@H](O)C[C@H]1C 306744992 1188800760 /nfs/dbraw/zinc/80/07/60/1188800760.db2.gz ZHPALRUAJXVOIY-HTQZYQBOSA-N 0 0 187.239 0.987 10 0 ACAERN CN(C(=O)c1cn[nH]n1)C(C)(C)C 306730318 1188800767 /nfs/dbraw/zinc/80/07/67/1188800767.db2.gz DVXFGHMVPHAQHM-UHFFFAOYSA-N 0 0 182.227 0.675 10 0 ACAERN CC[C@H]1[C@H](CO)CCN1C(C)=O 306743047 1188800859 /nfs/dbraw/zinc/80/08/59/1188800859.db2.gz GSJFRGKBLUINHW-IUCAKERBSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@]1(CO)CCN(c2cnccn2)C1 306726856 1188800897 /nfs/dbraw/zinc/80/08/97/1188800897.db2.gz APRRNDCKKCOBLJ-SNVBAGLBSA-N 0 0 193.250 0.685 10 0 ACAERN C[NH+](C)C1CN(c2cccc(N)n2)C1 306720718 1188800917 /nfs/dbraw/zinc/80/09/17/1188800917.db2.gz NRICEMRSHCRNCP-UHFFFAOYSA-N 0 0 192.266 0.414 10 0 ACAERN CC[C@@H]1[C@H](CO)CCN1C(C)=O 306743046 1188800965 /nfs/dbraw/zinc/80/09/65/1188800965.db2.gz GSJFRGKBLUINHW-DTWKUNHWSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H]1[C@@H](CO)CCN1C(C)=O 306743048 1188801039 /nfs/dbraw/zinc/80/10/39/1188801039.db2.gz GSJFRGKBLUINHW-RKDXNWHRSA-N 0 0 171.240 0.626 10 0 ACAERN CNc1ccnc(-c2cncnc2)n1 306725106 1188801061 /nfs/dbraw/zinc/80/10/61/1188801061.db2.gz WHGJYJVZEVQPJQ-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN Cc1nnc([C@H](C)N[C@@H]2CCOC2)o1 306785056 1188801280 /nfs/dbraw/zinc/80/12/80/1188801280.db2.gz IVYDLXZAYBDNFZ-POYBYMJQSA-N 0 0 197.238 0.818 10 0 ACAERN Cc1nnc([C@@H](C)N[C@@H]2CCOC2)o1 306785055 1188801434 /nfs/dbraw/zinc/80/14/34/1188801434.db2.gz IVYDLXZAYBDNFZ-HTRCEHHLSA-N 0 0 197.238 0.818 10 0 ACAERN CC(=O)Nc1nccnc1C 306765137 1188801525 /nfs/dbraw/zinc/80/15/25/1188801525.db2.gz HVTREBJXPIFDOK-UHFFFAOYSA-N 0 0 151.169 0.743 10 0 ACAERN Cc1nnc([C@H](C)N[C@H]2CCOC2)o1 306785058 1188801541 /nfs/dbraw/zinc/80/15/41/1188801541.db2.gz IVYDLXZAYBDNFZ-XPUUQOCRSA-N 0 0 197.238 0.818 10 0 ACAERN NC(=O)c1ccc2[nH]cnc2c1F 306773416 1188801665 /nfs/dbraw/zinc/80/16/65/1188801665.db2.gz UJJUCNBQZNLTAS-UHFFFAOYSA-N 0 0 179.154 0.801 10 0 ACAERN Cc1nnc([C@@H](C)N[C@H]2CCOC2)o1 306785057 1188801730 /nfs/dbraw/zinc/80/17/30/1188801730.db2.gz IVYDLXZAYBDNFZ-SVRRBLITSA-N 0 0 197.238 0.818 10 0 ACAERN CCn1[n-]c(C2C[NH2+]C2)cc1=O 306838056 1188802235 /nfs/dbraw/zinc/80/22/35/1188802235.db2.gz WQLZNUMTZIVXTO-UHFFFAOYSA-N 0 0 167.212 0.295 10 0 ACAERN C[C@@H](N)c1nc(Cn2cccn2)no1 306842944 1188802340 /nfs/dbraw/zinc/80/23/40/1188802340.db2.gz CDHPCQDAPRBPGO-ZCFIWIBFSA-N 0 0 193.210 0.334 10 0 ACAERN CCONC(=O)c1ccc(C)nn1 306844791 1188802380 /nfs/dbraw/zinc/80/23/80/1188802380.db2.gz FRGBTNOMMDUBCL-UHFFFAOYSA-N 0 0 181.195 0.466 10 0 ACAERN Cc1nnc(CCn2ccnc2)o1 306847140 1188802442 /nfs/dbraw/zinc/80/24/42/1188802442.db2.gz KWMQMJMKFAXFHC-UHFFFAOYSA-N 0 0 178.195 0.817 10 0 ACAERN CC(C)(C)C[NH2+]Cc1nnn[n-]1 44929169 1446467080 /nfs/dbraw/zinc/46/70/80/1446467080.db2.gz LKSDBUPAUQLZHU-UHFFFAOYSA-N 0 0 169.232 0.335 10 0 ACAERN Cc1nnc(CCn2ccnn2)o1 306816558 1188802553 /nfs/dbraw/zinc/80/25/53/1188802553.db2.gz CEOQJRNXMVXQSI-UHFFFAOYSA-N 0 0 179.183 0.212 10 0 ACAERN O=C1CC[C@@H](NC(=O)C2CC2)CCN1 306844799 1188802722 /nfs/dbraw/zinc/80/27/22/1188802722.db2.gz FRKUPUCFNVHWLW-MRVPVSSYSA-N 0 0 196.250 0.181 10 0 ACAERN O=C1CC[C@H](NC(=O)C2CC2)CCN1 306844801 1188802767 /nfs/dbraw/zinc/80/27/67/1188802767.db2.gz FRKUPUCFNVHWLW-QMMMGPOBSA-N 0 0 196.250 0.181 10 0 ACAERN CCc1nnc([C@H]2COCCO2)o1 306977197 1188803009 /nfs/dbraw/zinc/80/30/09/1188803009.db2.gz AJVBEGKGCJPPIF-ZCFIWIBFSA-N 0 0 184.195 0.720 10 0 ACAERN OC1(CNc2cn[nH]c2)CCOCC1 306995479 1188803087 /nfs/dbraw/zinc/80/30/87/1188803087.db2.gz QLFNTWOPLBDTMX-UHFFFAOYSA-N 0 0 197.238 0.363 10 0 ACAERN Cc1noc(N2CCSCC2)n1 306996768 1188803183 /nfs/dbraw/zinc/80/31/83/1188803183.db2.gz TZPSIDSSJSIZLP-UHFFFAOYSA-N 0 0 185.252 0.931 10 0 ACAERN CC1(C)OCC[C@H]1NCc1nc[nH]n1 306999835 1188803258 /nfs/dbraw/zinc/80/32/58/1188803258.db2.gz BNHHQRHYQKUUAM-SSDOTTSWSA-N 0 0 196.254 0.462 10 0 ACAERN COCC(=O)N1CCC[C@H](O)[C@@H]1C 306999133 1188803269 /nfs/dbraw/zinc/80/32/69/1188803269.db2.gz ZETPVCBQHLBQMV-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN C=Cc1ccnc(S(C)(=O)=O)n1 307011546 1188803396 /nfs/dbraw/zinc/80/33/96/1188803396.db2.gz KZFSFGPUSSQXTG-UHFFFAOYSA-N 0 0 184.220 0.523 10 0 ACAERN CC1(C)OCC[C@@H]1NCc1nc[nH]n1 306999848 1188803421 /nfs/dbraw/zinc/80/34/21/1188803421.db2.gz BNHHQRHYQKUUAM-ZETCQYMHSA-N 0 0 196.254 0.462 10 0 ACAERN CC1CN(C(=O)[C@@]2(F)CCOC2)C1 306994404 1188803515 /nfs/dbraw/zinc/80/35/15/1188803515.db2.gz NMGWCPMFZXVATQ-SECBINFHSA-N 0 0 187.214 0.593 10 0 ACAERN CCc1nnc([C@@H]2COCCO2)o1 306977195 1188803685 /nfs/dbraw/zinc/80/36/85/1188803685.db2.gz AJVBEGKGCJPPIF-LURJTMIESA-N 0 0 184.195 0.720 10 0 ACAERN CCn1cncc1CN1CCC(=O)C1 307013954 1188803689 /nfs/dbraw/zinc/80/36/89/1188803689.db2.gz ONMYBNQRFYLAOA-UHFFFAOYSA-N 0 0 193.250 0.678 10 0 ACAERN CC1CN(C(=O)[C@]2(F)CCOC2)C1 306994405 1188804032 /nfs/dbraw/zinc/80/40/32/1188804032.db2.gz NMGWCPMFZXVATQ-VIFPVBQESA-N 0 0 187.214 0.593 10 0 ACAERN CN1CC[C@@H](NCC(C)(F)F)C1 307034946 1188804216 /nfs/dbraw/zinc/80/42/16/1188804216.db2.gz WFAZZZGGJJFPRL-SSDOTTSWSA-N 0 0 178.226 0.935 10 0 ACAERN CCCNC(=O)N1C[C@H](C)[C@H](O)C1 307036440 1188804241 /nfs/dbraw/zinc/80/42/41/1188804241.db2.gz XHMTZWOVMRTHLL-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN CCN1CC(=O)N2CCC[C@@H]2C1 307042981 1188804298 /nfs/dbraw/zinc/80/42/98/1188804298.db2.gz SXFYWCJHPHYJOV-MRVPVSSYSA-N 0 0 168.240 0.313 10 0 ACAERN CN1CC[C@H](NCC(C)(F)F)C1 307034947 1188804635 /nfs/dbraw/zinc/80/46/35/1188804635.db2.gz WFAZZZGGJJFPRL-ZETCQYMHSA-N 0 0 178.226 0.935 10 0 ACAERN CC(C)=CC(=O)NCc1cnn(C)n1 307039902 1188804694 /nfs/dbraw/zinc/80/46/94/1188804694.db2.gz QKXNWNRMJMLJJW-UHFFFAOYSA-N 0 0 194.238 0.398 10 0 ACAERN Cc1cnnc(N2C[C@H](O)C[C@H]2C)c1 307038000 1188804801 /nfs/dbraw/zinc/80/48/01/1188804801.db2.gz GNRZEHXLSQPYQZ-RKDXNWHRSA-N 0 0 193.250 0.745 10 0 ACAERN CONC(=O)c1ccc(C)nn1 307033742 1188804806 /nfs/dbraw/zinc/80/48/06/1188804806.db2.gz UIAHIJHZEWPGIZ-UHFFFAOYSA-N 0 0 167.168 0.076 10 0 ACAERN Cc1nnc(-c2cc(=O)[nH]c(=O)[nH]2)o1 307035512 1188804819 /nfs/dbraw/zinc/80/48/19/1188804819.db2.gz XGZCYHATUHMCLD-UHFFFAOYSA-N 0 0 194.150 0.246 10 0 ACAERN C[C@H]1CN(c2ncnc(N)n2)C[C@@H]1C 307040720 1188804829 /nfs/dbraw/zinc/80/48/29/1188804829.db2.gz MPNVIBDINDIDAW-BQBZGAKWSA-N 0 0 193.254 0.546 10 0 ACAERN C[C@@H]1CN(c2ncnc(N)n2)C[C@@H]1C 307040721 1188804833 /nfs/dbraw/zinc/80/48/33/1188804833.db2.gz MPNVIBDINDIDAW-KNVOCYPGSA-N 0 0 193.254 0.546 10 0 ACAERN CCCNC(=O)N1C[C@H](C)[C@@H](O)C1 307036450 1188804851 /nfs/dbraw/zinc/80/48/51/1188804851.db2.gz XHMTZWOVMRTHLL-YUMQZZPRSA-N 0 0 186.255 0.419 10 0 ACAERN CCN1CC(=O)N2CCC[C@H]2C1 307042982 1188804879 /nfs/dbraw/zinc/80/48/79/1188804879.db2.gz SXFYWCJHPHYJOV-QMMMGPOBSA-N 0 0 168.240 0.313 10 0 ACAERN Cc1cnnc(N2C[C@H](O)C[C@@H]2C)c1 307037997 1188804890 /nfs/dbraw/zinc/80/48/90/1188804890.db2.gz GNRZEHXLSQPYQZ-DTWKUNHWSA-N 0 0 193.250 0.745 10 0 ACAERN CC(C)Nc1ccn(CCO)n1 307033000 1188804893 /nfs/dbraw/zinc/80/48/93/1188804893.db2.gz LLEDGRJYLMOVRZ-UHFFFAOYSA-N 0 0 169.228 0.696 10 0 ACAERN Cc1cnnc(N2C[C@@H](O)C[C@H]2C)c1 307037996 1188804920 /nfs/dbraw/zinc/80/49/20/1188804920.db2.gz GNRZEHXLSQPYQZ-BDAKNGLRSA-N 0 0 193.250 0.745 10 0 ACAERN C[C@@H]1CN(c2ncnc(N)n2)C[C@H]1C 307040722 1188804942 /nfs/dbraw/zinc/80/49/42/1188804942.db2.gz MPNVIBDINDIDAW-RNFRBKRXSA-N 0 0 193.254 0.546 10 0 ACAERN CC(C)N(C)C(=O)c1c[nH]c(=O)[nH]1 307044635 1188804961 /nfs/dbraw/zinc/80/49/61/1188804961.db2.gz UHSMSSPTDARCDQ-UHFFFAOYSA-N 0 0 183.211 0.183 10 0 ACAERN O=C(N[C@@H]1CCC[C@@H]1O)C1CC=CC1 307044273 1188804994 /nfs/dbraw/zinc/80/49/94/1188804994.db2.gz NVQDGOHGZYWCKX-ZJUUUORDSA-N 0 0 195.262 0.982 10 0 ACAERN Cc1cnnc(N2C[C@@H](O)C[C@@H]2C)c1 307037999 1188805033 /nfs/dbraw/zinc/80/50/33/1188805033.db2.gz GNRZEHXLSQPYQZ-IUCAKERBSA-N 0 0 193.250 0.745 10 0 ACAERN O=C(N[C@@H]1CCC[C@H]1O)C1CC=CC1 307044270 1188805065 /nfs/dbraw/zinc/80/50/65/1188805065.db2.gz NVQDGOHGZYWCKX-NXEZZACHSA-N 0 0 195.262 0.982 10 0 ACAERN C[C@@H]1O[C@H](C)[C@@H](n2[n-]nnc2=[NH2+])[C@H]1C 701203919 1446469318 /nfs/dbraw/zinc/46/93/18/1446469318.db2.gz KUNILHHMLKBDDK-YTLHQDLWSA-N 0 0 197.242 0.070 10 0 ACAERN CCONC(=O)N[C@@H]1CCC[C@H]1O 307128718 1188805587 /nfs/dbraw/zinc/80/55/87/1188805587.db2.gz DGESBDKVJPSNIP-RNFRBKRXSA-N 0 0 188.227 0.151 10 0 ACAERN c1cc(CN2CCC2)no1 307131753 1188805619 /nfs/dbraw/zinc/80/56/19/1188805619.db2.gz LHDSJQZJHUFSQA-UHFFFAOYSA-N 0 0 138.170 0.880 10 0 ACAERN O=C(c1cncc(O)c1)N1CC=CC1 307127730 1188805699 /nfs/dbraw/zinc/80/56/99/1188805699.db2.gz CLQDRCZIEZBNHG-UHFFFAOYSA-N 0 0 190.202 0.799 10 0 ACAERN Cc1nnc(-c2cc(=O)[nH]cn2)o1 307132977 1188805758 /nfs/dbraw/zinc/80/57/58/1188805758.db2.gz WGYVRMSFYFITOH-UHFFFAOYSA-N 0 0 178.151 0.541 10 0 ACAERN CC(C)OC(=O)NC1CN(C)C1 307130033 1188805779 /nfs/dbraw/zinc/80/57/79/1188805779.db2.gz KLCAZPCGTXVGCT-UHFFFAOYSA-N 0 0 172.228 0.435 10 0 ACAERN c1ccc(NCCn2cnnc2)nc1 307129990 1188805834 /nfs/dbraw/zinc/80/58/34/1188805834.db2.gz KGXZAQFWXWHSRG-UHFFFAOYSA-N 0 0 189.222 0.785 10 0 ACAERN CC1(C)OCC[C@H]1NS(C)(=O)=O 307156140 1188806058 /nfs/dbraw/zinc/80/60/58/1188806058.db2.gz WLIZLQXQKDXWOC-ZCFIWIBFSA-N 0 0 193.268 0.103 10 0 ACAERN CC1(C)OCC[C@@H]1NS(C)(=O)=O 307156138 1188806182 /nfs/dbraw/zinc/80/61/82/1188806182.db2.gz WLIZLQXQKDXWOC-LURJTMIESA-N 0 0 193.268 0.103 10 0 ACAERN c1cnnc(N2CC3(CCO3)C2)c1 307291230 1188806482 /nfs/dbraw/zinc/80/64/82/1188806482.db2.gz LGHWRLAOFGQRBD-UHFFFAOYSA-N 0 0 177.207 0.456 10 0 ACAERN CCc1nnc(C2(C)COC2)o1 307282677 1188806506 /nfs/dbraw/zinc/80/65/06/1188806506.db2.gz IXLQNWLTCVDUAX-UHFFFAOYSA-N 0 0 168.196 0.920 10 0 ACAERN C=Cc1cnc(S(C)(=O)=O)nc1 307290653 1188806582 /nfs/dbraw/zinc/80/65/82/1188806582.db2.gz BBXMNEVWABBJBL-UHFFFAOYSA-N 0 0 184.220 0.523 10 0 ACAERN O=c1[n-]c(CNc2cc[nH+]cc2)n[nH]1 307281178 1188806606 /nfs/dbraw/zinc/80/66/06/1188806606.db2.gz GXDPLLMDRIKFNW-UHFFFAOYSA-N 0 0 191.194 0.105 10 0 ACAERN COC(=O)N1CC(F)(F)C[C@H]1CO 307282028 1188806691 /nfs/dbraw/zinc/80/66/91/1188806691.db2.gz GSPPFKWHJIYQGB-YFKPBYRVSA-N 0 0 195.165 0.455 10 0 ACAERN CC(=O)NCc1ncnn1C(C)C 307318351 1188807416 /nfs/dbraw/zinc/80/74/16/1188807416.db2.gz QKFQIVPCZJPYNZ-UHFFFAOYSA-N 0 0 182.227 0.495 10 0 ACAERN NC(=O)c1ccc(NCCF)nc1 307524579 1188807656 /nfs/dbraw/zinc/80/76/56/1188807656.db2.gz DCFVSJNBDUNERX-UHFFFAOYSA-N 0 0 183.186 0.562 10 0 ACAERN CCCNC(=S)N1CC[C@@H](O)C1 307523300 1188807741 /nfs/dbraw/zinc/80/77/41/1188807741.db2.gz YXTKQWWIEBVINV-SSDOTTSWSA-N 0 0 188.296 0.338 10 0 ACAERN N#CNC(=O)c1cc2c[nH]ccc-2n1 307524004 1188807808 /nfs/dbraw/zinc/80/78/08/1188807808.db2.gz AZHVETCPPOCBGZ-UHFFFAOYSA-N 0 0 186.174 0.774 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NCCO 307663293 1188808026 /nfs/dbraw/zinc/80/80/26/1188808026.db2.gz XHQOPZCFARNHFS-RNFRBKRXSA-N 0 0 157.213 0.141 10 0 ACAERN CONC(=O)N[C@H]1CC[C@H](OC)C1 307674444 1188807980 /nfs/dbraw/zinc/80/79/80/1188807980.db2.gz CNXKWJRWVAXBSQ-BQBZGAKWSA-N 0 0 188.227 0.415 10 0 ACAERN CONC(=O)N[C@H]1CC[C@@H](OC)C1 307674445 1188808047 /nfs/dbraw/zinc/80/80/47/1188808047.db2.gz CNXKWJRWVAXBSQ-NKWVEPMBSA-N 0 0 188.227 0.415 10 0 ACAERN CC(C)Oc1cnccc1C(N)=O 307676704 1188808489 /nfs/dbraw/zinc/80/84/89/1188808489.db2.gz HWHPMHPIZAGDSL-UHFFFAOYSA-N 0 0 180.207 0.968 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@@H](OC)C1 307674446 1188808628 /nfs/dbraw/zinc/80/86/28/1188808628.db2.gz CNXKWJRWVAXBSQ-RNFRBKRXSA-N 0 0 188.227 0.415 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@H](OC)C1 307674447 1188808668 /nfs/dbraw/zinc/80/86/68/1188808668.db2.gz CNXKWJRWVAXBSQ-RQJHMYQMSA-N 0 0 188.227 0.415 10 0 ACAERN CCCOC(=O)NC1COC1 307690498 1188808765 /nfs/dbraw/zinc/80/87/65/1188808765.db2.gz OWRJPNWFINSPAP-UHFFFAOYSA-N 0 0 159.185 0.521 10 0 ACAERN CN1CC(=O)N(c2ccon2)C1=O 307687841 1188808801 /nfs/dbraw/zinc/80/88/01/1188808801.db2.gz DTYAAQXICYAWHP-UHFFFAOYSA-N 0 0 181.151 0.073 10 0 ACAERN CCCOC(=O)N1CC(O)C1 307694636 1188808866 /nfs/dbraw/zinc/80/88/66/1188808866.db2.gz XMPFOTBDEHLFJF-UHFFFAOYSA-N 0 0 159.185 0.210 10 0 ACAERN CC(C)C(=O)N(C)C#N 307694059 1188809055 /nfs/dbraw/zinc/80/90/55/1188809055.db2.gz VONPFOJOMVIFIH-UHFFFAOYSA-N 0 0 126.159 0.582 10 0 ACAERN CC[S@@](=O)C1CCOCC1 307690762 1188809111 /nfs/dbraw/zinc/80/91/11/1188809111.db2.gz IEPYOPBDNMGMIC-SNVBAGLBSA-N 0 0 162.254 0.934 10 0 ACAERN CC[S@](=O)C1CCOCC1 307690761 1188809323 /nfs/dbraw/zinc/80/93/23/1188809323.db2.gz IEPYOPBDNMGMIC-JTQLQIEISA-N 0 0 162.254 0.934 10 0 ACAERN CN(Cc1cnn(C)c1)C1COC1 307710283 1188809575 /nfs/dbraw/zinc/80/95/75/1188809575.db2.gz PDOFDLAQJJXIQJ-UHFFFAOYSA-N 0 0 181.239 0.251 10 0 ACAERN COCCOC(=O)NC1CC1 307894835 1188809829 /nfs/dbraw/zinc/80/98/29/1188809829.db2.gz HOORATQFDHVETA-UHFFFAOYSA-N 0 0 159.185 0.521 10 0 ACAERN C=CC(=O)N(C)C[C@H](C)OC 307919601 1188809833 /nfs/dbraw/zinc/80/98/33/1188809833.db2.gz HDCUOFKDMDFNTF-ZETCQYMHSA-N 0 0 157.213 0.666 10 0 ACAERN CCN(OC)C(=O)[C@H](C)OC 307917160 1188809844 /nfs/dbraw/zinc/80/98/44/1188809844.db2.gz BOUWNQVLWXJIMV-LURJTMIESA-N 0 0 161.201 0.431 10 0 ACAERN C[C@@H]1C[C@H]1CNS(=O)(=O)C(F)F 307944470 1188809891 /nfs/dbraw/zinc/80/98/91/1188809891.db2.gz HCHMWZQCVCJBIA-UHNVWZDZSA-N 0 0 199.222 0.784 10 0 ACAERN C/C=C\C(=O)NN1CCCC1=O 307943040 1188810074 /nfs/dbraw/zinc/81/00/74/1188810074.db2.gz DZUOJUBKSWLDPF-RQOWECAXSA-N 0 0 168.196 0.216 10 0 ACAERN COC(CNC(=O)C1(C)CC1)OC 308163650 1188810865 /nfs/dbraw/zinc/81/08/65/1188810865.db2.gz YHEVGIFBPOPVJK-UHFFFAOYSA-N 0 0 187.239 0.522 10 0 ACAERN CS/C=C\C(=O)Nc1nncn1C 308294442 1188811115 /nfs/dbraw/zinc/81/11/15/1188811115.db2.gz HGGHREOSNMMJRY-ARJAWSKDSA-N 0 0 198.251 0.630 10 0 ACAERN C/C=C\C(=O)N1CC[C@H](CO)[C@H]1C 308314629 1188811153 /nfs/dbraw/zinc/81/11/53/1188811153.db2.gz UPVKPZUQBNBUEF-UREXNXCXSA-N 0 0 183.251 0.792 10 0 ACAERN C/C=C\C(=O)N1C[C@H](O)C2(CC2)C1 308323165 1188811303 /nfs/dbraw/zinc/81/13/03/1188811303.db2.gz ZZKQKDGMVFYPOX-KZUAUGPASA-N 0 0 181.235 0.546 10 0 ACAERN C/C=C\C(=O)N1C[C@@H](O)C2(CC2)C1 308323166 1188811377 /nfs/dbraw/zinc/81/13/77/1188811377.db2.gz ZZKQKDGMVFYPOX-YAJNLLPGSA-N 0 0 181.235 0.546 10 0 ACAERN CC(=O)CCC(=O)N(C)CC(C)=O 308295709 1188811436 /nfs/dbraw/zinc/81/14/36/1188811436.db2.gz IAHYUJLFQLOKFB-UHFFFAOYSA-N 0 0 185.223 0.403 10 0 ACAERN CC[C@H](C)[C@@H](CO)NC(=O)COC 308308868 1188811472 /nfs/dbraw/zinc/81/14/72/1188811472.db2.gz PXDQDUIEURXFCV-JGVFFNPUSA-N 0 0 189.255 0.156 10 0 ACAERN C/C=C(\C)C(=O)Nc1nncn1C 308302507 1188811495 /nfs/dbraw/zinc/81/14/95/1188811495.db2.gz MPTKDDSEOKCNPE-GQCTYLIASA-N 0 0 180.211 0.720 10 0 ACAERN C/C=C\C(=O)N1CC[C@H](CO)[C@@H]1C 308314627 1188811538 /nfs/dbraw/zinc/81/15/38/1188811538.db2.gz UPVKPZUQBNBUEF-HNRDENNGSA-N 0 0 183.251 0.792 10 0 ACAERN O=C(CCC(F)F)NCCCCO 308406126 1188811880 /nfs/dbraw/zinc/81/18/80/1188811880.db2.gz LZCWYGVKFNDVBE-UHFFFAOYSA-N 0 0 195.209 0.920 10 0 ACAERN O=C1CC[C@H](C(=O)NCCCF)O1 308426099 1188811966 /nfs/dbraw/zinc/81/19/66/1188811966.db2.gz WTFVWUZYAZAVEV-ZCFIWIBFSA-N 0 0 189.186 0.168 10 0 ACAERN O=C(CCC(F)F)N1CC(CO)C1 308423806 1188812149 /nfs/dbraw/zinc/81/21/49/1188812149.db2.gz VIQGDGWTXLKARO-UHFFFAOYSA-N 0 0 193.193 0.482 10 0 ACAERN CC[C@H](O)C(=O)OC[C@H]1CCOC1 308420977 1188812156 /nfs/dbraw/zinc/81/21/56/1188812156.db2.gz ORSAFBAFSVUVDW-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN Cc1nc(C)c(CN[C@H](C)C(N)=O)o1 311896949 1188813250 /nfs/dbraw/zinc/81/32/50/1188813250.db2.gz ZQVUBRCAMNAJMM-ZCFIWIBFSA-N 0 0 197.238 0.255 10 0 ACAERN CC(C)(C)OC(=O)COC1COC1 312948479 1188813623 /nfs/dbraw/zinc/81/36/23/1188813623.db2.gz JZLQHQVAJLQRBC-UHFFFAOYSA-N 0 0 188.223 0.744 10 0 ACAERN CNC(=S)NCC(=O)OC(C)C 312669925 1188813639 /nfs/dbraw/zinc/81/36/39/1188813639.db2.gz OLFRDSVTUYMCPO-UHFFFAOYSA-N 0 0 190.268 0.032 10 0 ACAERN Cc1nc(C(=O)N[C@@H]2CC[C@H]2C)no1 334410344 1188814291 /nfs/dbraw/zinc/81/42/91/1188814291.db2.gz MLLVYTAOVNDMIO-IYSWYEEDSA-N 0 0 195.222 0.906 10 0 ACAERN Cc1nc(C(=O)N[C@@H]2CC[C@@H]2C)no1 334410338 1188814378 /nfs/dbraw/zinc/81/43/78/1188814378.db2.gz MLLVYTAOVNDMIO-CAHLUQPWSA-N 0 0 195.222 0.906 10 0 ACAERN Cc1nc(C(=O)N[C@H]2CC[C@H]2C)no1 334410345 1188814387 /nfs/dbraw/zinc/81/43/87/1188814387.db2.gz MLLVYTAOVNDMIO-VDTYLAMSSA-N 0 0 195.222 0.906 10 0 ACAERN Cc1nc(C(=O)N[C@H]2CC[C@@H]2C)no1 334410341 1188814389 /nfs/dbraw/zinc/81/43/89/1188814389.db2.gz MLLVYTAOVNDMIO-FSPLSTOPSA-N 0 0 195.222 0.906 10 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CC[C@H](C#N)N[C@H]1CCN(C(C)=O)C1 389277770 1188820455 /nfs/dbraw/zinc/82/04/55/1188820455.db2.gz QAGHLDXQKDUDFS-ZJUUUORDSA-N 0 0 195.266 0.499 10 0 ACAERN CC[C@H](C#N)N[C@@H]1CCN(C(C)=O)C1 389277767 1188820504 /nfs/dbraw/zinc/82/05/04/1188820504.db2.gz QAGHLDXQKDUDFS-NXEZZACHSA-N 0 0 195.266 0.499 10 0 ACAERN CC[C@@H](C#N)N[C@H]1CCN(C(C)=O)C1 389277768 1188820509 /nfs/dbraw/zinc/82/05/09/1188820509.db2.gz QAGHLDXQKDUDFS-UWVGGRQHSA-N 0 0 195.266 0.499 10 0 ACAERN CC[C@@H](C#N)N[C@@H]1CCN(C(C)=O)C1 389277769 1188820648 /nfs/dbraw/zinc/82/06/48/1188820648.db2.gz QAGHLDXQKDUDFS-VHSXEESVSA-N 0 0 195.266 0.499 10 0 ACAERN Cc1nnc(CN[C@@H](C)CO)s1 391984966 1188820987 /nfs/dbraw/zinc/82/09/87/1188820987.db2.gz RDNGHVOPBOZXMI-YFKPBYRVSA-N 0 0 187.268 0.317 10 0 ACAERN Cc1nnc(CN[C@H](C)CO)s1 391984965 1188821031 /nfs/dbraw/zinc/82/10/31/1188821031.db2.gz RDNGHVOPBOZXMI-RXMQYKEDSA-N 0 0 187.268 0.317 10 0 ACAERN COC(=O)C[C@@H](C)Nc1ccncn1 393682225 1188821305 /nfs/dbraw/zinc/82/13/05/1188821305.db2.gz GOBJGHQOWPMDMY-SSDOTTSWSA-N 0 0 195.222 0.840 10 0 ACAERN COc1cncnc1N[C@@H](C)CCO 393684450 1188821383 /nfs/dbraw/zinc/82/13/83/1188821383.db2.gz SHYNGULZMIROAP-ZETCQYMHSA-N 0 0 197.238 0.668 10 0 ACAERN COCC(C)(C)CNc1cnnn1C 393691891 1188821446 /nfs/dbraw/zinc/82/14/46/1188821446.db2.gz VORDAPCAORYLPQ-UHFFFAOYSA-N 0 0 198.270 0.900 10 0 ACAERN CC(C)[C@H](F)C(=O)OCCO 393628955 1188821669 /nfs/dbraw/zinc/82/16/69/1188821669.db2.gz BKSRHTADEWBMJS-LURJTMIESA-N 0 0 164.176 0.516 10 0 ACAERN COc1cncnc1N[C@H](C)CCO 393684449 1188821834 /nfs/dbraw/zinc/82/18/34/1188821834.db2.gz SHYNGULZMIROAP-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN CNC(=O)NC/C=C\C1CC1 393607222 1188821921 /nfs/dbraw/zinc/82/19/21/1188821921.db2.gz AAKQMOUSDBMJGP-IHWYPQMZSA-N 0 0 154.213 0.882 10 0 ACAERN CCOCCNc1c[nH]c(=O)[nH]c1=O 393683563 1188821958 /nfs/dbraw/zinc/82/19/58/1188821958.db2.gz OTEXFLFWBPRZAW-UHFFFAOYSA-N 0 0 199.210 0.336 10 0 ACAERN COC(=O)C[C@H](C)Nc1ccncn1 393682226 1188822126 /nfs/dbraw/zinc/82/21/26/1188822126.db2.gz GOBJGHQOWPMDMY-ZETCQYMHSA-N 0 0 195.222 0.840 10 0 ACAERN CCCOC(=O)[C@H](C)OCCOC 393719634 1188822501 /nfs/dbraw/zinc/82/25/01/1188822501.db2.gz NTUAVFIKXHADCG-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN CCCOC(=O)[C@@H](C)OCCOC 393719633 1188822629 /nfs/dbraw/zinc/82/26/29/1188822629.db2.gz NTUAVFIKXHADCG-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN COC(=O)N(C)Cc1ccncn1 396717428 1188822760 /nfs/dbraw/zinc/82/27/60/1188822760.db2.gz UNPOYWCCIUAJMS-UHFFFAOYSA-N 0 0 181.195 0.675 10 0 ACAERN C/C=C\C(=O)N[C@H]1CCNC(=O)CC1 396724862 1188822897 /nfs/dbraw/zinc/82/28/97/1188822897.db2.gz XRISYDAIBPCSSX-YAJNLLPGSA-N 0 0 196.250 0.347 10 0 ACAERN CC(=O)CN(C)Cc1ccncn1 396706568 1188822913 /nfs/dbraw/zinc/82/29/13/1188822913.db2.gz NHTMTUHCYZMSJW-UHFFFAOYSA-N 0 0 179.223 0.497 10 0 ACAERN O=C1CCN(CCCCCO)C1 396681336 1188822989 /nfs/dbraw/zinc/82/29/89/1188822989.db2.gz XFBNLQKUHQIUFF-UHFFFAOYSA-N 0 0 171.240 0.424 10 0 ACAERN C/C=C\C(=O)N[C@@H]1CCNC(=O)CC1 396724861 1188823049 /nfs/dbraw/zinc/82/30/49/1188823049.db2.gz XRISYDAIBPCSSX-KZUAUGPASA-N 0 0 196.250 0.347 10 0 ACAERN COC[C@H](C)OC(=O)N(C)C 586478380 1188823202 /nfs/dbraw/zinc/82/32/02/1188823202.db2.gz ZIEYPAMAUGLZMU-LURJTMIESA-N 0 0 161.201 0.720 10 0 ACAERN COC[C@@H](C)OC(=O)N(C)C 586478381 1188823225 /nfs/dbraw/zinc/82/32/25/1188823225.db2.gz ZIEYPAMAUGLZMU-ZCFIWIBFSA-N 0 0 161.201 0.720 10 0 ACAERN COCCNC(=O)O[C@H](C)COC 586476126 1188823267 /nfs/dbraw/zinc/82/32/67/1188823267.db2.gz XFZVGFSYVDNFJG-SSDOTTSWSA-N 0 0 191.227 0.394 10 0 ACAERN COC[C@@H](C)OC(=O)N(C)OC 586476301 1188823277 /nfs/dbraw/zinc/82/32/77/1188823277.db2.gz FHEUFEANAWOORN-ZCFIWIBFSA-N 0 0 177.200 0.651 10 0 ACAERN CCNC(=O)O[C@H](C)COC 586475594 1188823313 /nfs/dbraw/zinc/82/33/13/1188823313.db2.gz UUSDVNLGPMDTDV-ZCFIWIBFSA-N 0 0 161.201 0.767 10 0 ACAERN COC[C@H](C)OC(=O)N(C)OC 586476300 1188823340 /nfs/dbraw/zinc/82/33/40/1188823340.db2.gz FHEUFEANAWOORN-LURJTMIESA-N 0 0 177.200 0.651 10 0 ACAERN COCCNC(=O)O[C@@H](C)COC 586476131 1188823352 /nfs/dbraw/zinc/82/33/52/1188823352.db2.gz XFZVGFSYVDNFJG-ZETCQYMHSA-N 0 0 191.227 0.394 10 0 ACAERN CCCNC(=O)c1ccc(O)cn1 586736715 1188823369 /nfs/dbraw/zinc/82/33/69/1188823369.db2.gz NJVRQZUUBJOTRS-UHFFFAOYSA-N 0 0 180.207 0.927 10 0 ACAERN COCCNC(=O)c1ccc(O)cn1 586736949 1188823411 /nfs/dbraw/zinc/82/34/11/1188823411.db2.gz STZOQEXHGUDGTQ-UHFFFAOYSA-N 0 0 196.206 0.163 10 0 ACAERN CCNC(=O)O[C@@H](C)COC 586475587 1188823433 /nfs/dbraw/zinc/82/34/33/1188823433.db2.gz UUSDVNLGPMDTDV-LURJTMIESA-N 0 0 161.201 0.767 10 0 ACAERN CCn1cccc1C(=O)NC 606245678 1188823809 /nfs/dbraw/zinc/82/38/09/1188823809.db2.gz UPLVNBQPIUALGX-UHFFFAOYSA-N 0 0 152.197 0.868 10 0 ACAERN Cc1cnc(CN(C)C)nc1 606244394 1188823824 /nfs/dbraw/zinc/82/38/24/1188823824.db2.gz MDTRWJQYMQBDJR-UHFFFAOYSA-N 0 0 151.213 0.847 10 0 ACAERN Cc1cc(CN(C)C)nn1C 606245916 1188823899 /nfs/dbraw/zinc/82/38/99/1188823899.db2.gz FNKHDKGJTYNNCT-UHFFFAOYSA-N 0 0 153.229 0.790 10 0 ACAERN C[C@H]1CCN1S(C)(=O)=O 606246074 1188823955 /nfs/dbraw/zinc/82/39/55/1188823955.db2.gz AQZWYJFQBDCKJR-YFKPBYRVSA-N 0 0 149.215 0.040 10 0 ACAERN C[C@@H]1CCN1S(C)(=O)=O 606246062 1188824009 /nfs/dbraw/zinc/82/40/09/1188824009.db2.gz AQZWYJFQBDCKJR-RXMQYKEDSA-N 0 0 149.215 0.040 10 0 ACAERN CCS(=O)(=O)Nc1ccnnc1 606258682 1188824333 /nfs/dbraw/zinc/82/43/33/1188824333.db2.gz TWZRLRGVOILDGX-UHFFFAOYSA-N 0 0 187.224 0.238 10 0 ACAERN CC(C)OC(=O)Nc1cn(C)nn1 606259055 1188824427 /nfs/dbraw/zinc/82/44/27/1188824427.db2.gz IXKQFZCWZSUMDR-UHFFFAOYSA-N 0 0 184.199 0.772 10 0 ACAERN CN(C)c1noc(C2=COCCO2)n1 769858847 1188825685 /nfs/dbraw/zinc/82/56/85/1188825685.db2.gz AWNVRIGONACRSA-UHFFFAOYSA-N 0 0 197.194 0.481 10 0 ACAERN CN(C)c1noc(-c2ncccn2)n1 769862407 1188825712 /nfs/dbraw/zinc/82/57/12/1188825712.db2.gz ZKZOPEWKZBYKNQ-UHFFFAOYSA-N 0 0 191.194 0.593 10 0 ACAERN CCOC[C@H](C)NC(=O)C1=COCC1 779251658 1188826014 /nfs/dbraw/zinc/82/60/14/1188826014.db2.gz XHJKQOCRBOUMDK-QMMMGPOBSA-N 0 0 199.250 0.832 10 0 ACAERN COC(=O)NCc1cc(C(N)=O)co1 779239447 1188826121 /nfs/dbraw/zinc/82/61/21/1188826121.db2.gz DZVYBPCCXHZEMI-UHFFFAOYSA-N 0 0 198.178 0.235 10 0 ACAERN O=CN1CCC(OC(=O)C2CC2)CC1 779242333 1188826137 /nfs/dbraw/zinc/82/61/37/1188826137.db2.gz RGTSBCMHJKYADY-UHFFFAOYSA-N 0 0 197.234 0.560 10 0 ACAERN CC1(C)CC[C@]([NH3+])(c2nnn[n-]2)C1 87773438 1446486813 /nfs/dbraw/zinc/48/68/13/1446486813.db2.gz IUPJBCMFYOSXMK-MRVPVSSYSA-N 0 0 181.243 0.564 10 0 ACAERN C=C=CCNC(=O)C[C@@H](O)CC 848114302 1188827391 /nfs/dbraw/zinc/82/73/91/1188827391.db2.gz RPKZRYMSYBTDOG-QMMMGPOBSA-N 0 0 169.224 0.605 10 0 ACAERN C=C=CCNC(=O)C(C)(C)O 848114354 1188827408 /nfs/dbraw/zinc/82/74/08/1188827408.db2.gz IEPRVEUVELDWMI-UHFFFAOYSA-N 0 0 155.197 0.215 10 0 ACAERN C=C=CCNC(=O)C[C@H](O)CC 848114301 1188827442 /nfs/dbraw/zinc/82/74/42/1188827442.db2.gz RPKZRYMSYBTDOG-MRVPVSSYSA-N 0 0 169.224 0.605 10 0 ACAERN CN(C(=O)OCCF)[C@H]1CCOC1 858953465 1188827837 /nfs/dbraw/zinc/82/78/37/1188827837.db2.gz JZLKOEBICZNSKC-ZETCQYMHSA-N 0 0 191.202 0.813 10 0 ACAERN CN(C(=O)OCCF)[C@@H]1CCOC1 858953464 1188827855 /nfs/dbraw/zinc/82/78/55/1188827855.db2.gz JZLKOEBICZNSKC-SSDOTTSWSA-N 0 0 191.202 0.813 10 0 ACAERN CN(C#N)C(=O)COC1CCCC1 1128167730 1188828543 /nfs/dbraw/zinc/82/85/43/1188828543.db2.gz SSXNKWUFWFYTAH-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN CN(C#N)C(=O)c1cnsn1 1128166512 1188828480 /nfs/dbraw/zinc/82/84/80/1188828480.db2.gz CQBAFMJUSPTSNJ-UHFFFAOYSA-N 0 0 168.181 0.091 10 0 ACAERN Cc1cnn(C)c1C(=O)N(C)C#N 1128166788 1188828494 /nfs/dbraw/zinc/82/84/94/1188828494.db2.gz GLNDRHMKKLKZSR-UHFFFAOYSA-N 0 0 178.195 0.282 10 0 ACAERN CN(C#N)C(=O)COC(C)(C)C 1128168029 1188828525 /nfs/dbraw/zinc/82/85/25/1188828525.db2.gz XJFNPLUPGFKOME-UHFFFAOYSA-N 0 0 170.212 0.741 10 0 ACAERN CN(C#N)C(=O)COc1cccnc1 1128166480 1188828537 /nfs/dbraw/zinc/82/85/37/1188828537.db2.gz BJIROFWCKPVWPN-UHFFFAOYSA-N 0 0 191.190 0.400 10 0 ACAERN CN(C#N)C(=O)C(F)(F)C(F)F 1128166461 1188828551 /nfs/dbraw/zinc/82/85/51/1188828551.db2.gz AYQNAQUZGHUTPC-UHFFFAOYSA-N 0 0 184.092 0.826 10 0 ACAERN Cc1nc(C(=O)N(C)C#N)c(C)o1 1128167107 1188828580 /nfs/dbraw/zinc/82/85/80/1188828580.db2.gz LLAGPKINKVEDCO-UHFFFAOYSA-N 0 0 179.179 0.845 10 0 ACAERN CCn1nc(C)c(C(=O)N(C)C#N)n1 1128166531 1188828592 /nfs/dbraw/zinc/82/85/92/1188828592.db2.gz CSIGUYHRCCIQMN-UHFFFAOYSA-N 0 0 193.210 0.160 10 0 ACAERN CN(C#N)C(=O)[C@H]1CC1(C)C 1128167120 1188828595 /nfs/dbraw/zinc/82/85/95/1188828595.db2.gz LWWZOEIIZDIWDC-ZCFIWIBFSA-N 0 0 152.197 0.972 10 0 ACAERN COc1ccc(C(=O)N(C)C#N)nn1 1128167158 1188828602 /nfs/dbraw/zinc/82/86/02/1188828602.db2.gz NDMMSHZKHIXCRG-UHFFFAOYSA-N 0 0 192.178 0.038 10 0 ACAERN CN(C#N)C(=O)[C@@H]1CC1(C)C 1128167119 1188828617 /nfs/dbraw/zinc/82/86/17/1188828617.db2.gz LWWZOEIIZDIWDC-LURJTMIESA-N 0 0 152.197 0.972 10 0 ACAERN Cc1cnccc1C(=O)N(C)C#N 1128166711 1188828624 /nfs/dbraw/zinc/82/86/24/1188828624.db2.gz DQSAYHPGODQCIP-UHFFFAOYSA-N 0 0 175.191 0.943 10 0 ACAERN CCOc1ncc[n-]c1=NOCC[NH3+] 1156294073 1188829609 /nfs/dbraw/zinc/82/96/09/1188829609.db2.gz WPFUIURNOYDPIO-UHFFFAOYSA-N 0 0 198.226 0.178 10 0 ACAERN C[C@H](O)CNc1ccnnc1 1251954471 1188833541 /nfs/dbraw/zinc/83/35/41/1188833541.db2.gz IJVIFFVVZVMFMN-LURJTMIESA-N 0 0 153.185 0.269 10 0 ACAERN CN1C[C@@H]2C[C@H](C1)N2C(=O)N(C)C 1270085321 1188834322 /nfs/dbraw/zinc/83/43/22/1188834322.db2.gz MIJJDQOXDRMHCG-OCAPTIKFSA-N 0 0 183.255 0.056 10 0 ACAERN CN(C#N)C(=O)c1ccc(Cl)nn1 1269674005 1188834599 /nfs/dbraw/zinc/83/45/99/1188834599.db2.gz UHGLRJSACXYCQI-UHFFFAOYSA-N 0 0 196.597 0.683 10 0 ACAERN CN(C#N)C(=O)c1ncccc1F 1269674006 1188834640 /nfs/dbraw/zinc/83/46/40/1188834640.db2.gz UHIQRQOAZUGKHB-UHFFFAOYSA-N 0 0 179.154 0.774 10 0 ACAERN C[C@H]1C[C@@H](C(=O)N(C)C#N)CCO1 1269674027 1188834648 /nfs/dbraw/zinc/83/46/48/1188834648.db2.gz UTZGYSKJMJCMRG-YUMQZZPRSA-N 0 0 182.223 0.741 10 0 ACAERN Cc1c(CC(=O)N(C)C#N)cnn1C 1269674085 1188834655 /nfs/dbraw/zinc/83/46/55/1188834655.db2.gz WJGTVUJXBJPHRK-UHFFFAOYSA-N 0 0 192.222 0.211 10 0 ACAERN CN(C#N)C(=O)c1cncc(F)c1 1269674084 1188834670 /nfs/dbraw/zinc/83/46/70/1188834670.db2.gz WHRHKWCPLFEGBN-UHFFFAOYSA-N 0 0 179.154 0.774 10 0 ACAERN C[C@H]1C[C@H](C(=O)N(C)C#N)CCO1 1269674025 1188834719 /nfs/dbraw/zinc/83/47/19/1188834719.db2.gz UTZGYSKJMJCMRG-JGVFFNPUSA-N 0 0 182.223 0.741 10 0 ACAERN C[C@@H]1C[C@H](C(=O)N(C)C#N)CCO1 1269674024 1188834778 /nfs/dbraw/zinc/83/47/78/1188834778.db2.gz UTZGYSKJMJCMRG-HTQZYQBOSA-N 0 0 182.223 0.741 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)N(C)C#N)CCO1 1269674026 1188834874 /nfs/dbraw/zinc/83/48/74/1188834874.db2.gz UTZGYSKJMJCMRG-SFYZADRCSA-N 0 0 182.223 0.741 10 0 ACAERN CN(C#N)C(=O)CCc1ccn(C)n1 1269673876 1188834880 /nfs/dbraw/zinc/83/48/80/1188834880.db2.gz PFZHEYJTOQIHJW-UHFFFAOYSA-N 0 0 192.222 0.292 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1nccn1C 1328645063 1188836082 /nfs/dbraw/zinc/83/60/82/1188836082.db2.gz ILUXALYDOSKLTL-HTQZYQBOSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1nccn1C 1328645064 1188836088 /nfs/dbraw/zinc/83/60/88/1188836088.db2.gz ILUXALYDOSKLTL-JGVFFNPUSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@H](O)C(=O)N1CC2(CCOCC2)C1 1328661829 1188836285 /nfs/dbraw/zinc/83/62/85/1188836285.db2.gz RBGKNVBKEYXBNE-QMMMGPOBSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1nccn1C 1328645065 1188836296 /nfs/dbraw/zinc/83/62/96/1188836296.db2.gz ILUXALYDOSKLTL-SFYZADRCSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1nccn1C 1328645066 1188836309 /nfs/dbraw/zinc/83/63/09/1188836309.db2.gz ILUXALYDOSKLTL-YUMQZZPRSA-N 0 0 193.250 0.948 10 0 ACAERN CCOCc1cn(C2CC(O)C2)nn1 1335465019 1188838019 /nfs/dbraw/zinc/83/80/19/1188838019.db2.gz LVZVKUXFEZVIQO-UHFFFAOYSA-N 0 0 197.238 0.510 10 0 ACAERN O=C(CCF)NC1CCOCC1 1334745887 1188838183 /nfs/dbraw/zinc/83/81/83/1188838183.db2.gz FYMKWJCZQSHTFX-UHFFFAOYSA-N 0 0 175.203 0.641 10 0 ACAERN CONC(=O)[C@@H]1CCC[C@H]1OC 1335588139 1188838515 /nfs/dbraw/zinc/83/85/15/1188838515.db2.gz FZTPRGZDXAUZCD-RNFRBKRXSA-N 0 0 173.212 0.479 10 0 ACAERN CONC(=O)[C@@H]1CCC[C@@H]1OC 1335588142 1188838534 /nfs/dbraw/zinc/83/85/34/1188838534.db2.gz FZTPRGZDXAUZCD-RQJHMYQMSA-N 0 0 173.212 0.479 10 0 ACAERN CCn1cc(CN2CC[C@H]3C[C@H]32)nn1 1335594248 1188838651 /nfs/dbraw/zinc/83/86/51/1188838651.db2.gz NUWMFKCZFBRAJQ-WCBMZHEXSA-N 0 0 192.266 0.892 10 0 ACAERN CONC(=O)[C@H]1CCC[C@H]1OC 1335588136 1188838674 /nfs/dbraw/zinc/83/86/74/1188838674.db2.gz FZTPRGZDXAUZCD-NKWVEPMBSA-N 0 0 173.212 0.479 10 0 ACAERN CCn1cc(CN2CC[C@@H]3C[C@@H]32)nn1 1335594246 1188838741 /nfs/dbraw/zinc/83/87/41/1188838741.db2.gz NUWMFKCZFBRAJQ-SCZZXKLOSA-N 0 0 192.266 0.892 10 0 ACAERN CONC(=O)[C@H]1CCC[C@@H]1OC 1335588134 1188838774 /nfs/dbraw/zinc/83/87/74/1188838774.db2.gz FZTPRGZDXAUZCD-BQBZGAKWSA-N 0 0 173.212 0.479 10 0 ACAERN O=C(CCF)NCc1ccc[nH]c1=O 1339700735 1188839354 /nfs/dbraw/zinc/83/93/54/1188839354.db2.gz KZLIPSOMKCFQNC-UHFFFAOYSA-N 0 0 198.197 0.763 10 0 ACAERN CN(Cc1c[nH]cn1)Cc1nc[nH]n1 1339698990 1188839446 /nfs/dbraw/zinc/83/94/46/1188839446.db2.gz SKRBGGJMXSIHHY-UHFFFAOYSA-N 0 0 192.226 0.160 10 0 ACAERN COCc1nc2cccnc2c(=O)[nH]1 1343634796 1188840197 /nfs/dbraw/zinc/84/01/97/1188840197.db2.gz NGEXJWJQURJJPW-UHFFFAOYSA-N 0 0 191.190 0.877 10 0 ACAERN CC(C)(C)CC(=O)N1CCNNCC1 1343589507 1188840351 /nfs/dbraw/zinc/84/03/51/1188840351.db2.gz HUBCPOWVXAIRJW-UHFFFAOYSA-N 0 0 199.298 0.359 10 0 ACAERN C=C=CCNC(=O)NCC1CSC1 1351293399 1188841469 /nfs/dbraw/zinc/84/14/69/1188841469.db2.gz OAGRYDZJHZNIDQ-UHFFFAOYSA-N 0 0 198.291 0.990 10 0 ACAERN CCCC(=O)N1NC(=O)C[C@H]1C 1440971285 1188841648 /nfs/dbraw/zinc/84/16/48/1188841648.db2.gz PWYCNDJCPKEGCE-ZCFIWIBFSA-N 0 0 170.212 0.439 10 0 ACAERN CONC(=O)c1cnc2n[nH]cc2c1 1441021979 1188841660 /nfs/dbraw/zinc/84/16/60/1188841660.db2.gz DFQBUHGPIDWSKW-UHFFFAOYSA-N 0 0 192.178 0.249 10 0 ACAERN CN(C)C(=O)/C=C/c1ccncn1 1440991708 1188841665 /nfs/dbraw/zinc/84/16/65/1188841665.db2.gz PQUTWZBHDXXQIH-ONEGZZNKSA-N 0 0 177.207 0.578 10 0 ACAERN CCCC(=O)N1NC(=O)C[C@@H]1C 1440971284 1188841672 /nfs/dbraw/zinc/84/16/72/1188841672.db2.gz PWYCNDJCPKEGCE-LURJTMIESA-N 0 0 170.212 0.439 10 0 ACAERN CN(C)C(=O)/C=C\c1ccncn1 1440991699 1188841703 /nfs/dbraw/zinc/84/17/03/1188841703.db2.gz PQUTWZBHDXXQIH-ARJAWSKDSA-N 0 0 177.207 0.578 10 0 ACAERN O=C(/C=C\[C@H]1CCOC1)NCCF 1459684943 1188841937 /nfs/dbraw/zinc/84/19/37/1188841937.db2.gz IXZXPCDDEDSCMI-JQSQLHRZSA-N 0 0 187.214 0.665 10 0 ACAERN O=C(/C=C/[C@@H]1CCOC1)NCCF 1459684942 1188842062 /nfs/dbraw/zinc/84/20/62/1188842062.db2.gz IXZXPCDDEDSCMI-FHKCNRDCSA-N 0 0 187.214 0.665 10 0 ACAERN C1CC(CN2CCSCC2)=NO1 1459308144 1188842140 /nfs/dbraw/zinc/84/21/40/1188842140.db2.gz BHAWCKKVILHUSU-UHFFFAOYSA-N 0 0 186.280 0.812 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)C[C@H]2CCCC[C@@H]21 712406347 1446498871 /nfs/dbraw/zinc/49/88/71/1446498871.db2.gz DKWOSANJHXFVJX-BKPPORCPSA-N 0 0 193.254 0.564 10 0 ACAERN O=C(/C=C/[C@H]1CCOC1)NCCF 1459684941 1188842731 /nfs/dbraw/zinc/84/27/31/1188842731.db2.gz IXZXPCDDEDSCMI-CMLYIYFCSA-N 0 0 187.214 0.665 10 0 ACAERN O=C(/C=C\[C@@H]1CCOC1)NCCF 1459684944 1188842747 /nfs/dbraw/zinc/84/27/47/1188842747.db2.gz IXZXPCDDEDSCMI-SLYZXXNYSA-N 0 0 187.214 0.665 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)[C@H]1CC12CC2 1556445621 1188845533 /nfs/dbraw/zinc/84/55/33/1188845533.db2.gz CUBKUCHVTZSCDD-XAVMHZPKSA-N 0 0 193.246 0.548 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)[C@@H]1CC12CC2 1556445620 1188845537 /nfs/dbraw/zinc/84/55/37/1188845537.db2.gz CUBKUCHVTZSCDD-UYXSQOIJSA-N 0 0 193.246 0.548 10 0 ACAERN O=C(NCCF)c1ccnc(CO)c1 1556423152 1188845542 /nfs/dbraw/zinc/84/55/42/1188845542.db2.gz ZSQYOTGVBRTAIR-UHFFFAOYSA-N 0 0 198.197 0.273 10 0 ACAERN C=C=CCNc1cc(C(N)=O)ncn1 1559199515 1188845729 /nfs/dbraw/zinc/84/57/29/1188845729.db2.gz AZIHMAIQOLZYOK-UHFFFAOYSA-N 0 0 190.206 0.329 10 0 ACAERN CC[N@@H+]1CC[C@@H]1C(=O)N1CC[C@H](C)C1 1587618726 1188846728 /nfs/dbraw/zinc/84/67/28/1188846728.db2.gz FMJNMXSGXGFIOS-VHSXEESVSA-N 0 0 196.294 0.949 10 0 ACAERN CCCNC(=O)c1ccc(CO)nc1 1587243348 1188846748 /nfs/dbraw/zinc/84/67/48/1188846748.db2.gz OAVTWAQOPOGWDE-UHFFFAOYSA-N 0 0 194.234 0.714 10 0 ACAERN CN(C(=O)[C@H]1C[C@@H]1F)c1ccnn1C 1586705622 1188846766 /nfs/dbraw/zinc/84/67/66/1188846766.db2.gz MSDQRNNGGIHHDU-BQBZGAKWSA-N 0 0 197.213 0.741 10 0 ACAERN NC(=O)c1ccc(OC(F)F)nc1 1586946432 1188846774 /nfs/dbraw/zinc/84/67/74/1188846774.db2.gz VXPSEWWCOOZXCZ-UHFFFAOYSA-N 0 0 188.133 0.782 10 0 ACAERN O=C(NC1CC1)c1ccc(O)cn1 1587032869 1188846819 /nfs/dbraw/zinc/84/68/19/1188846819.db2.gz BZTPXQHOTVSLCY-UHFFFAOYSA-N 0 0 178.191 0.679 10 0 ACAERN CSc1nccnc1C(N)=O 1586946328 1188846823 /nfs/dbraw/zinc/84/68/23/1188846823.db2.gz PGVRVMZJQWYNOO-UHFFFAOYSA-N 0 0 169.209 0.297 10 0 ACAERN NC(=O)c1cc2cc[nH]c(=O)c2s1 1586946368 1188846837 /nfs/dbraw/zinc/84/68/37/1188846837.db2.gz SJQCZLHQGWRHTB-UHFFFAOYSA-N 0 0 194.215 0.689 10 0 ACAERN CCNC(=O)[C@H](CC(C)C)C(N)=O 1587102073 1188846840 /nfs/dbraw/zinc/84/68/40/1188846840.db2.gz LDXCJIXAHBPPCQ-SSDOTTSWSA-N 0 0 186.255 0.270 10 0 ACAERN NC(=O)c1cc(F)c(C=O)cc1F 1586946080 1188846803 /nfs/dbraw/zinc/84/68/03/1188846803.db2.gz BEBKVVLICQKHIM-UHFFFAOYSA-N 0 0 185.129 0.876 10 0 ACAERN CC(Cl)=CC(=O)Nc1nn[nH]n1 1586746978 1188846806 /nfs/dbraw/zinc/84/68/06/1188846806.db2.gz WILGFUNGZONKTP-IHWYPQMZSA-N 0 0 187.590 0.281 10 0 ACAERN Cc1cnc(F)cc1C(N)=O 1586946358 1188846883 /nfs/dbraw/zinc/84/68/83/1188846883.db2.gz RTYGAQOEJBCXDZ-UHFFFAOYSA-N 0 0 154.144 0.628 10 0 ACAERN O=C(NC1CC1)c1ns[nH]c1=O 1587033642 1188846897 /nfs/dbraw/zinc/84/68/97/1188846897.db2.gz WOJRWBFXQFWVOC-UHFFFAOYSA-N 0 0 185.208 0.136 10 0 ACAERN CO[C@H](C)C(=O)N(C)c1ccnn1C 1586705920 1188846914 /nfs/dbraw/zinc/84/69/14/1188846914.db2.gz TYBUGBLYNNEFAG-SSDOTTSWSA-N 0 0 197.238 0.418 10 0 ACAERN CC1(/C=C/C(N)=O)CCOCC1 1586946400 1188846971 /nfs/dbraw/zinc/84/69/71/1188846971.db2.gz UKKIQHFXUYNVJL-NSCUHMNNSA-N 0 0 169.224 0.845 10 0 ACAERN CN(C(=O)[C@@H]1C[C@H]1F)c1ccnn1C 1586705624 1188847030 /nfs/dbraw/zinc/84/70/30/1188847030.db2.gz MSDQRNNGGIHHDU-RNFRBKRXSA-N 0 0 197.213 0.741 10 0 ACAERN CC(Cl)=CC(=O)Nc1nn[nH]n1 1586746979 1188847055 /nfs/dbraw/zinc/84/70/55/1188847055.db2.gz WILGFUNGZONKTP-NSCUHMNNSA-N 0 0 187.590 0.281 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1C[C@H]2CCCC[C@@H]21 712578129 1446502434 /nfs/dbraw/zinc/50/24/34/1446502434.db2.gz YNXBXZOQEZCUKQ-GJMOJQLCSA-N 0 0 193.254 0.837 10 0 ACAERN CC[N@@H+]1CC[C@@H]1C(=O)N1CC[C@@H](C)C1 1587618724 1188847111 /nfs/dbraw/zinc/84/71/11/1188847111.db2.gz FMJNMXSGXGFIOS-NXEZZACHSA-N 0 0 196.294 0.949 10 0 ACAERN O=C(CO)Nc1cnn2ccccc12 1587300064 1188847125 /nfs/dbraw/zinc/84/71/25/1188847125.db2.gz VLGCGUDWNMIVKR-UHFFFAOYSA-N 0 0 191.190 0.265 10 0 ACAERN CO[C@@H](C)C(=O)N(C)c1ccnn1C 1586705921 1188847147 /nfs/dbraw/zinc/84/71/47/1188847147.db2.gz TYBUGBLYNNEFAG-ZETCQYMHSA-N 0 0 197.238 0.418 10 0 ACAERN CCN(CC)C(=O)/C=C/C(=O)N(C)C 1586981044 1188847204 /nfs/dbraw/zinc/84/72/04/1188847204.db2.gz CCRLZOZJFITFQM-BQYQJAHWSA-N 0 0 198.266 0.499 10 0 ACAERN CC[N@@H+]1CC[C@H]1C(=O)N1CC[C@H](C)C1 1587618725 1188847232 /nfs/dbraw/zinc/84/72/32/1188847232.db2.gz FMJNMXSGXGFIOS-UWVGGRQHSA-N 0 0 196.294 0.949 10 0 ACAERN C=C/C=C/CC(=O)N1CCNC(=O)C1 1586801578 1188847242 /nfs/dbraw/zinc/84/72/42/1188847242.db2.gz PFMWBLMHTDFWMR-ONEGZZNKSA-N 0 0 194.234 0.077 10 0 ACAERN C=C/C=C\CC(=O)N1CCNC(=O)C1 1586801577 1188847312 /nfs/dbraw/zinc/84/73/12/1188847312.db2.gz PFMWBLMHTDFWMR-ARJAWSKDSA-N 0 0 194.234 0.077 10 0 ACAERN CN(C(=O)[C@H]1C[C@H]1F)c1ccnn1C 1586705623 1188847349 /nfs/dbraw/zinc/84/73/49/1188847349.db2.gz MSDQRNNGGIHHDU-NKWVEPMBSA-N 0 0 197.213 0.741 10 0 ACAERN CCNC(=O)[C@@H](CC(C)C)C(N)=O 1587102074 1188847370 /nfs/dbraw/zinc/84/73/70/1188847370.db2.gz LDXCJIXAHBPPCQ-ZETCQYMHSA-N 0 0 186.255 0.270 10 0 ACAERN CN(C(=O)[C@@H]1C[C@@H]1F)c1ccnn1C 1586705625 1188847378 /nfs/dbraw/zinc/84/73/78/1188847378.db2.gz MSDQRNNGGIHHDU-RQJHMYQMSA-N 0 0 197.213 0.741 10 0 ACAERN CC(C)NC(=O)c1ns[nH]c1=O 1587036599 1188847439 /nfs/dbraw/zinc/84/74/39/1188847439.db2.gz IOIUNNALLUXDIX-UHFFFAOYSA-N 0 0 187.224 0.382 10 0 ACAERN O=C(CO)Nc1cccc(F)c1O 1587389945 1188847453 /nfs/dbraw/zinc/84/74/53/1188847453.db2.gz WFORYVPEKYASOQ-UHFFFAOYSA-N 0 0 185.154 0.462 10 0 ACAERN CC[N@@H+]1CC[C@H]1C(=O)N1CC[C@@H](C)C1 1587618727 1188847507 /nfs/dbraw/zinc/84/75/07/1188847507.db2.gz FMJNMXSGXGFIOS-ZJUUUORDSA-N 0 0 196.294 0.949 10 0 ACAERN C[C@@H]1CC(=O)NN1C(=O)C1=CCCC1 1629433551 1188848191 /nfs/dbraw/zinc/84/81/91/1188848191.db2.gz KJBCGRJFUKHZPF-SSDOTTSWSA-N 0 0 194.234 0.749 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1NC(=O)C[C@H]1C 1629434043 1188848202 /nfs/dbraw/zinc/84/82/02/1188848202.db2.gz SCYWPURDYKRDOJ-XVMARJQXSA-N 0 0 182.223 0.294 10 0 ACAERN CC(C)[C@H](C)C(=O)N1NC(=O)C[C@@H]1C 1629432997 1188848220 /nfs/dbraw/zinc/84/82/20/1188848220.db2.gz CWCHSGOPAOWPLS-YUMQZZPRSA-N 0 0 198.266 0.931 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1NC(=O)C[C@@H]1C 1629434041 1188848228 /nfs/dbraw/zinc/84/82/28/1188848228.db2.gz SCYWPURDYKRDOJ-ACZMJKKPSA-N 0 0 182.223 0.294 10 0 ACAERN CONC(=O)c1c(C)cnn1C 1629513292 1188848237 /nfs/dbraw/zinc/84/82/37/1188848237.db2.gz LXTHZNLRTXGXLH-UHFFFAOYSA-N 0 0 169.184 0.020 10 0 ACAERN CONC(=O)c1cc(C=O)ccc1F 1629513327 1188848242 /nfs/dbraw/zinc/84/82/42/1188848242.db2.gz NKYXMOMDUFCGLE-UHFFFAOYSA-N 0 0 197.165 0.929 10 0 ACAERN CC(C)[C@H](C)C(=O)N1NC(=O)C[C@H]1C 1629432991 1188848251 /nfs/dbraw/zinc/84/82/51/1188848251.db2.gz CWCHSGOPAOWPLS-SFYZADRCSA-N 0 0 198.266 0.931 10 0 ACAERN CC(C)[C@@H](C)C(=O)N1NC(=O)C[C@H]1C 1629432988 1188848254 /nfs/dbraw/zinc/84/82/54/1188848254.db2.gz CWCHSGOPAOWPLS-HTQZYQBOSA-N 0 0 198.266 0.931 10 0 ACAERN C[C@H]1CC(=O)NN1C(=O)C1=CCCC1 1629433552 1188848261 /nfs/dbraw/zinc/84/82/61/1188848261.db2.gz KJBCGRJFUKHZPF-ZETCQYMHSA-N 0 0 194.234 0.749 10 0 ACAERN CONC(=O)[C@@H]1C[C@H]1C(F)(F)F 1629513425 1188848282 /nfs/dbraw/zinc/84/82/82/1188848282.db2.gz QSRAAZLUNNGZSO-QWWZWVQMSA-N 0 0 183.129 0.862 10 0 ACAERN CONC(=O)c1cn(C)nc1Cl 1629513010 1188848331 /nfs/dbraw/zinc/84/83/31/1188848331.db2.gz AOGIRVRDNZFZKP-UHFFFAOYSA-N 0 0 189.602 0.365 10 0 ACAERN CONC(=O)c1cncc(C=O)c1 1629513536 1188848346 /nfs/dbraw/zinc/84/83/46/1188848346.db2.gz XDDXERJWGMDQKG-UHFFFAOYSA-N 0 0 180.163 0.185 10 0 ACAERN CN(C)C(=O)c1cnc2c[nH]nc2c1 1629471683 1188848358 /nfs/dbraw/zinc/84/83/58/1188848358.db2.gz BUXPYQJLFHTKGB-UHFFFAOYSA-N 0 0 190.206 0.660 10 0 ACAERN CC(C)[C@@H]1C[C@H]1NC(=O)CC(N)=O 1629484122 1188848393 /nfs/dbraw/zinc/84/83/93/1188848393.db2.gz LXTBMCDABQLTFO-NKWVEPMBSA-N 0 0 184.239 0.023 10 0 ACAERN CC(C)[C@@H](C)C(=O)N1NC(=O)C[C@@H]1C 1629432989 1188848403 /nfs/dbraw/zinc/84/84/03/1188848403.db2.gz CWCHSGOPAOWPLS-JGVFFNPUSA-N 0 0 198.266 0.931 10 0 ACAERN CCCCC[C@@H]([NH3+])c1nnn[n-]1 40396988 1446515253 /nfs/dbraw/zinc/51/52/53/1446515253.db2.gz HYPIQJCCAUCKKO-ZCFIWIBFSA-N 0 0 169.232 0.780 10 0 ACAERN C1C[C@H]([NH2+]Cc2nnn[n-]2)C2(C1)CC2 706597621 1446517174 /nfs/dbraw/zinc/51/71/74/1446517174.db2.gz VPILZYZVUUQEKU-ZETCQYMHSA-N 0 0 193.254 0.622 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1CC[C@H]2CCC[C@@H]21 722051426 1446542594 /nfs/dbraw/zinc/54/25/94/1446542594.db2.gz LHCXKURVPMVIHK-GJMOJQLCSA-N 0 0 193.254 0.837 10 0 ACAERN COC1CC(CNc2nnn[n-]2)C1 703312883 1446567982 /nfs/dbraw/zinc/56/79/82/1446567982.db2.gz USDUSQLQFRUMJI-UHFFFAOYSA-N 0 0 183.215 0.037 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@@]12CCCC[C@@H]1C2 693605800 1446568276 /nfs/dbraw/zinc/56/82/76/1446568276.db2.gz XKSPKLACSSOOPO-APPZFPTMSA-N 0 0 193.254 0.666 10 0 ACAERN COC1CCC(n2[n-]nnc2=[NH2+])CC1 703798544 1446571489 /nfs/dbraw/zinc/57/14/89/1446571489.db2.gz LRBRPTLTTXVZRK-UHFFFAOYSA-N 0 0 197.242 0.216 10 0 ACAERN CCC[C@@H](CCO)CNc1nnn[n-]1 693678037 1446599222 /nfs/dbraw/zinc/59/92/22/1446599222.db2.gz OYTNQUAJZNDLBR-ZETCQYMHSA-N 0 0 199.258 0.410 10 0 ACAERN C[C@H]1C[C@H]1CN(C)c1nnn[n-]1 693703854 1446600959 /nfs/dbraw/zinc/60/09/59/1446600959.db2.gz IBQRZPSBIUKTGL-WDSKDSINSA-N 0 0 167.216 0.292 10 0 ACAERN CC1(C)CN(c2nnn[n-]2)CCCO1 693755556 1446601227 /nfs/dbraw/zinc/60/12/27/1446601227.db2.gz JJMNPXCLITZODX-UHFFFAOYSA-N 0 0 197.242 0.205 10 0 ACAERN C[C@H]([NH2+][C@H]1CC[C@@H]1C)c1nnn[n-]1 306339717 1446605170 /nfs/dbraw/zinc/60/51/70/1446605170.db2.gz ZHHHEYJYTJLLJZ-ACZMJKKPSA-N 0 0 181.243 0.649 10 0 ACAERN CC(C)[C@@H]1C[C@]1(C[NH3+])c1nnn[n-]1 38671918 1446609141 /nfs/dbraw/zinc/60/91/41/1446609141.db2.gz FBOZMFXZEXWVJC-POYBYMJQSA-N 0 0 181.243 0.072 10 0 ACAERN CC(C)[C@@H](C)[C@H](C[NH3+])c1nnn[n-]1 34179868 1446609307 /nfs/dbraw/zinc/60/93/07/1446609307.db2.gz WNJPOVWTLAIFBR-RQJHMYQMSA-N 0 0 183.259 0.534 10 0 ACAERN CC(C)[C@@H](C)[C@@H](C[NH3+])c1nnn[n-]1 34179866 1446629746 /nfs/dbraw/zinc/62/97/46/1446629746.db2.gz WNJPOVWTLAIFBR-RNFRBKRXSA-N 0 0 183.259 0.534 10 0 ACAERN CCC1([C@@H]([NH3+])c2nnn[n-]2)CC1 687556360 1446646249 /nfs/dbraw/zinc/64/62/49/1446646249.db2.gz SGTFVQUZHRSAEE-YFKPBYRVSA-N 0 0 167.216 0.390 10 0 ACAERN C[C@@H]([NH2+][C@H](C)C1CC1)c1nnn[n-]1 44922858 1446655257 /nfs/dbraw/zinc/65/52/57/1446655257.db2.gz JBNFSUWNBQPXMP-PHDIDXHHSA-N 0 0 181.243 0.649 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1[NH+]=c1nn[n-]n1C 885395317 1446738339 /nfs/dbraw/zinc/73/83/39/1446738339.db2.gz OVAAGJILVUNUFU-BQBZGAKWSA-N 0 0 181.243 0.088 10 0 ACAERN C[C@H]1C[C@@H](Nc2nnn[n-]2)CC[N@@H+]1C 693733113 1446741078 /nfs/dbraw/zinc/74/10/78/1446741078.db2.gz ILZLOMPPBWDPHR-BQBZGAKWSA-N 0 0 196.258 0.094 10 0 ACAERN CC[C@H](C)[C@H](CNc1nnn[n-]1)OC 693679844 1446744472 /nfs/dbraw/zinc/74/44/72/1446744472.db2.gz FRTZNTMJMLNVJP-BQBZGAKWSA-N 0 0 199.258 0.673 10 0 ACAERN CC[C@@H]([NH2+]C(C)C)c1nnn[n-]1 84442419 1446753413 /nfs/dbraw/zinc/75/34/13/1446753413.db2.gz GWTLOGWUKDGPGF-ZCFIWIBFSA-N 0 0 169.232 0.649 10 0 ACAERN Cn1[n-]nnc1=[NH+]C1(C2CCC2)CC1 697374878 1446774313 /nfs/dbraw/zinc/77/43/13/1446774313.db2.gz FKSBULJWCQERKX-UHFFFAOYSA-N 0 0 193.254 0.377 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CC[C@@H]2CCC[C@H]21 707844230 1446797295 /nfs/dbraw/zinc/79/72/95/1446797295.db2.gz XRPQMOZQLQIFJM-LKEWCRSYSA-N 0 0 193.254 0.564 10 0 ACAERN CC1(C)OCC[C@@H]1CNc1nnn[n-]1 693144664 1446813489 /nfs/dbraw/zinc/81/34/89/1446813489.db2.gz KAXFHZIFUBKQKF-ZCFIWIBFSA-N 0 0 197.242 0.427 10 0 ACAERN CC1(C)CCCC[C@@]1([NH3+])c1nnn[n-]1 86849886 1446840110 /nfs/dbraw/zinc/84/01/10/1446840110.db2.gz OQXCZWINOURWRH-SECBINFHSA-N 0 0 195.270 0.954 10 0 ACAERN CO[C@H](C)[C@H](C)[NH2+][C@H](C)c1nnn[n-]1 252964297 1446854925 /nfs/dbraw/zinc/85/49/25/1446854925.db2.gz WNKQDYKXLWSPIN-RRKCRQDMSA-N 0 0 199.258 0.274 10 0 ACAERN C[C@@H](CC(F)F)Cn1[n-]nnc1=[NH2+] 697350255 1446878711 /nfs/dbraw/zinc/87/87/11/1446878711.db2.gz KVCVZFDEJXAYSY-BYPYZUCNSA-N 0 0 191.185 0.377 10 0 ACAERN C[C@H]1CCC[C@@]([NH3+])(c2nnn[n-]2)[C@@H]1C 82861859 1446891638 /nfs/dbraw/zinc/89/16/38/1446891638.db2.gz QDUZXNCRUPOBBF-OOZYFLPDSA-N 0 0 195.270 0.810 10 0 ACAERN [NH2+]=c1nn[n-]n1CC[C@@H]1CC1(F)F 642862567 1446917530 /nfs/dbraw/zinc/91/75/30/1446917530.db2.gz YHJBJDCEEMOIIH-SCSAIBSYSA-N 0 0 189.169 0.131 10 0 ACAERN C[C@H](CC1CCC1)n1[n-]nnc1=[NH2+] 642868804 1446931345 /nfs/dbraw/zinc/93/13/45/1446931345.db2.gz IYOMHPPZTGJGKR-ZCFIWIBFSA-N 0 0 181.243 0.837 10 0 ACAERN C[C@H]1C[C@@H](n2[n-]nnc2=[NH2+])C[C@@H](C)O1 724503864 1446934232 /nfs/dbraw/zinc/93/42/32/1446934232.db2.gz VPHSDTBKTUYPHD-ZMONIFLSSA-N 0 0 197.242 0.214 10 0 ACAERN FC1(F)C[C@@H]1CCNc1nnn[n-]1 701955695 1446935625 /nfs/dbraw/zinc/93/56/25/1446935625.db2.gz OTGDGQWVZVQGLU-BYPYZUCNSA-N 0 0 189.169 0.657 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1n1[n-]nnc1=[NH2+] 885293438 1446962777 /nfs/dbraw/zinc/96/27/77/1446962777.db2.gz BRWUTQAZQYKGKK-WDSKDSINSA-N 0 0 167.216 0.303 10 0 ACAERN CCCN(c1nnn[n-]1)C(C)C 693692366 1446973957 /nfs/dbraw/zinc/97/39/57/1446973957.db2.gz UUHLMVKFGGWGDW-UHFFFAOYSA-N 0 0 169.232 0.825 10 0 ACAERN C[C@H]([NH2+]C[C@H]1C[C@H]1C)c1nnn[n-]1 705183636 1446981094 /nfs/dbraw/zinc/98/10/94/1446981094.db2.gz PHVSTVHJLMCOMF-DSYKOEDSSA-N 0 0 181.243 0.506 10 0 ACAERN CC(C)(C)[C@H]1C[C@H]1Cn1[n-]nnc1=[NH2+] 699885277 1446983363 /nfs/dbraw/zinc/98/33/63/1446983363.db2.gz DBQHIJZGWVAMPZ-BQBZGAKWSA-N 0 0 195.270 0.768 10 0 ACAERN C[C@H]1C[C@]([NH3+])(c2nnn[n-]2)CC[C@H]1C 82839111 1446983416 /nfs/dbraw/zinc/98/34/16/1446983416.db2.gz KGFIKQZJVZIAKG-FJXKBIBVSA-N 0 0 195.270 0.810 10 0 ACAERN CN(CC(F)(F)F)c1nnn[n-]1 693691266 1446990312 /nfs/dbraw/zinc/99/03/12/1446990312.db2.gz GZVJCKHISBRLCN-UHFFFAOYSA-N 0 0 181.121 0.198 10 0 ACAERN COC[C@H](C)N(C)[C@H](C)c1nn[n-]n1 687802619 1446990473 /nfs/dbraw/zinc/99/04/73/1446990473.db2.gz GCJSDDLPYDRNMC-NKWVEPMBSA-N 0 0 199.258 0.227 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@]12CCCC[C@H]1C2 693605802 1446995158 /nfs/dbraw/zinc/99/51/58/1446995158.db2.gz XKSPKLACSSOOPO-IONNQARKSA-N 0 0 193.254 0.666 10 0 ACAERN Cn1[n-]nnc1=[NH+][C@@H]1CCCC[C@@H]1F 866046154 1447092205 /nfs/dbraw/zinc/09/22/05/1447092205.db2.gz UGDZJVWNIWACFM-NKWVEPMBSA-N 0 0 199.233 0.325 10 0 ACAERN C[C@@H]1C[C@@H](C)CC([NH3+])(c2nnn[n-]2)C1 82849710 1447094114 /nfs/dbraw/zinc/09/41/14/1447094114.db2.gz CUHHGVHZCFKKEW-RNFRBKRXSA-N 0 0 195.270 0.810 10 0 ACAERN COC(C)(C)C[NH2+][C@@H](C)c1nnn[n-]1 320135209 1447102637 /nfs/dbraw/zinc/10/26/37/1447102637.db2.gz UADHTDMGSZAIGF-LURJTMIESA-N 0 0 199.258 0.275 10 0 ACAERN CCC1([C@@H]([NH3+])c2nnn[n-]2)CCC1 686135419 1447164778 /nfs/dbraw/zinc/16/47/78/1447164778.db2.gz HUCRRMIXWVFVGB-LURJTMIESA-N 0 0 181.243 0.780 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@@H]1CCC[C@@H]2C[C@@H]21 694623547 1447178664 /nfs/dbraw/zinc/17/86/64/1447178664.db2.gz CVBYKAKDRILGKS-CSMHCCOUSA-N 0 0 193.254 0.522 10 0 ACAERN C1C[C@H](Nc2nnn[n-]2)[C@@H](C2CC2)O1 693703572 1447184487 /nfs/dbraw/zinc/18/44/87/1447184487.db2.gz BYFMUOQYINRDLX-NKWVEPMBSA-N 0 0 195.226 0.179 10 0 ACAERN C[C@H]([NH2+][C@H]1CCO[C@H]1C)c1nnn[n-]1 134390133 1447203732 /nfs/dbraw/zinc/20/37/32/1447203732.db2.gz ZCVWRNKXSAKOCS-ACZMJKKPSA-N 0 0 197.242 0.028 10 0 ACAERN CN(Cc1ccccn1)c1nnn[n-]1 693737666 1447216482 /nfs/dbraw/zinc/21/64/82/1447216482.db2.gz GWRCZDWHACVQPJ-UHFFFAOYSA-N 0 0 190.210 0.231 10 0 ACAERN FCC[C@@H]1CCCN(c2nnn[n-]2)C1 693661032 1447216901 /nfs/dbraw/zinc/21/69/01/1447216901.db2.gz VPYPNZVEVHEKAP-ZETCQYMHSA-N 0 0 199.233 0.776 10 0 ACAERN CCC[C@H](C)[C@@H]([NH3+])c1nnn[n-]1 49954486 1447246616 /nfs/dbraw/zinc/24/66/16/1447246616.db2.gz VPVYZIYRSPFTCF-NTSWFWBYSA-N 0 0 169.232 0.636 10 0 ACAERN C[NH2+]C[C@@H](c1nnn[n-]1)C1CCCC1 258488641 1447254448 /nfs/dbraw/zinc/25/44/48/1447254448.db2.gz CCVTWPMQCIFPTQ-MRVPVSSYSA-N 0 0 195.270 0.693 10 0 ACAERN CC[N@H+](CCNc1nnn[n-]1)C1CC1 693755861 1447262791 /nfs/dbraw/zinc/26/27/91/1447262791.db2.gz KXJZETKBYFWIDB-UHFFFAOYSA-N 0 0 196.258 0.096 10 0 ACAERN [NH2+]=c1nn[n-]n1CC[C@@H]1CCSC1 642865905 1447278226 /nfs/dbraw/zinc/27/82/26/1447278226.db2.gz CLZQPDCGJCBLRO-ZCFIWIBFSA-N 0 0 199.283 0.229 10 0 ACAERN CCC(C)(C)[C@H](C)[NH+]=c1nn[n-]n1C 695105501 1447289913 /nfs/dbraw/zinc/28/99/13/1447289913.db2.gz HSQUKXYNEHBLEU-ZETCQYMHSA-N 0 0 197.286 0.869 10 0 ACAERN CC1CC([NH2+][C@@H](C)c2nnn[n-]2)C1 232839118 1447305057 /nfs/dbraw/zinc/30/50/57/1447305057.db2.gz POHZHCUTIBLOEZ-HUDPQJTASA-N 0 0 181.243 0.649 10 0 ACAERN CC1(C)CC[C@@H](Cn2[n-]nnc2=[NH2+])O1 691795461 1447318272 /nfs/dbraw/zinc/31/82/72/1447318272.db2.gz HMSGOTJTSFIHBX-LURJTMIESA-N 0 0 197.242 0.043 10 0 ACAERN CCSC1(Cn2[n-]nnc2=[NH2+])CC1 691820943 1447326144 /nfs/dbraw/zinc/32/61/44/1447326144.db2.gz WOHNGNIOLBUZTR-UHFFFAOYSA-N 0 0 199.283 0.371 10 0 ACAERN CC(C)[C@@H]1C[C@H]1[NH+]=c1nn[n-]n1C 885179517 1447326520 /nfs/dbraw/zinc/32/65/20/1447326520.db2.gz OVAAGJILVUNUFU-NKWVEPMBSA-N 0 0 181.243 0.088 10 0 ACAERN CC(C)CC[C@H](C[NH3+])c1nnn[n-]1 40566073 1447334136 /nfs/dbraw/zinc/33/41/36/1447334136.db2.gz WPSLVWWKGGNIHA-SSDOTTSWSA-N 0 0 183.259 0.678 10 0 ACAERN CCC[C@@H]([NH2+]C1CC1)c1nnn[n-]1 84446847 1449060596 /nfs/dbraw/zinc/06/05/96/1449060596.db2.gz PWMKZVKCCOCJQB-SSDOTTSWSA-N 0 0 181.243 0.793 10 0 ACAERN CC(C)[C@H]([NH2+]C1CC1)c1nnn[n-]1 84446840 1449137895 /nfs/dbraw/zinc/13/78/95/1449137895.db2.gz YKNSFPGWGMNOIL-ZETCQYMHSA-N 0 0 181.243 0.649 10 0 ACAERN C[C@H]1C[C@@]1(C)C[NH2+]CCc1nnn[n-]1 714625776 1449199710 /nfs/dbraw/zinc/19/97/10/1449199710.db2.gz UUKXLDNSATVIQQ-CBAPKCEASA-N 0 0 195.270 0.378 10 0 ACAERN C[NH2+]C[C@H](c1nnn[n-]1)C(C)C 258493227 1449213211 /nfs/dbraw/zinc/21/32/11/1449213211.db2.gz CLLKLXKGHIAHOO-LURJTMIESA-N 0 0 169.232 0.159 10 0 ACAERN CC(C)C[NH2+][C@@H](C)c1nnn[n-]1 44888852 1449289612 /nfs/dbraw/zinc/28/96/12/1449289612.db2.gz QYTQUVHLGUDLLN-LURJTMIESA-N 0 0 169.232 0.506 10 0 ACAERN C1=C[C@@H]2C[C@H]1C[C@@H]2[NH2+]Cc1nnn[n-]1 698722245 1449346756 /nfs/dbraw/zinc/34/67/56/1449346756.db2.gz YZMAGUQAFJMKFI-RNJXMRFFSA-N 0 0 191.238 0.254 10 0 ACAERN C[C@H](CNc1nnn[n-]1)C(F)(F)F 693677534 1449393384 /nfs/dbraw/zinc/39/33/84/1449393384.db2.gz LMSCXCMZJOKEMM-GSVOUGTGSA-N 0 0 195.148 0.810 10 0 ACAERN CC(C)(C)[C@@H]1C[C@@H]1Cn1[n-]nnc1=[NH2+] 699885283 1449404792 /nfs/dbraw/zinc/40/47/92/1449404792.db2.gz DBQHIJZGWVAMPZ-RNFRBKRXSA-N 0 0 195.270 0.768 10 0 ACAERN C[C@H]1CCCCC[C@]1([NH3+])c1nnn[n-]1 709180537 1449446554 /nfs/dbraw/zinc/44/65/54/1449446554.db2.gz JCXJZKBGFJLITR-IONNQARKSA-N 0 0 195.270 0.954 10 0 ACAERN CC1(C)CCC[C@H]1[NH2+]Cc1nnn[n-]1 86857164 1449460618 /nfs/dbraw/zinc/46/06/18/1449460618.db2.gz JHQHUBRYMFTOSS-SSDOTTSWSA-N 0 0 195.270 0.868 10 0 ACAERN CCC[C@H]1CCCN1c1nnn[n-]1 693759416 1449492318 /nfs/dbraw/zinc/49/23/18/1449492318.db2.gz PEFVQAGAXAANIY-ZETCQYMHSA-N 0 0 181.243 0.969 10 0 ACAERN CC1CCC([NH2+]Cc2nnn[n-]2)CC1 44927689 1449516137 /nfs/dbraw/zinc/51/61/37/1449516137.db2.gz FUBOKWXJCREHCA-UHFFFAOYSA-N 0 0 195.270 0.868 10 0 ACAERN CC[C@H](C)CCn1[n-]nnc1=[NH2+] 696214100 1449523665 /nfs/dbraw/zinc/52/36/65/1449523665.db2.gz KFHRZLUJWRJONT-LURJTMIESA-N 0 0 169.232 0.522 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@@H]1CC[C@H]2C[C@H]2C1 403631478 1449531358 /nfs/dbraw/zinc/53/13/58/1449531358.db2.gz NGPOXLICUPIDLD-GJMOJQLCSA-N 0 0 193.254 0.522 10 0 ACAERN CC[N@@H+]1CCC[C@@H](c2nnn[n-]2)CC1 95282740 1449541429 /nfs/dbraw/zinc/54/14/29/1449541429.db2.gz DGEHLHDVOGMGEK-MRVPVSSYSA-N 0 0 195.270 0.789 10 0 ACAERN C[C@H]1C[C@]1(C)C[NH2+]CCc1nnn[n-]1 714625777 1449600185 /nfs/dbraw/zinc/60/01/85/1449600185.db2.gz UUKXLDNSATVIQQ-IONNQARKSA-N 0 0 195.270 0.378 10 0 ACAERN C[C@H]1CCC[C@]([NH3+])(c2nnn[n-]2)C1 40397089 1449609337 /nfs/dbraw/zinc/60/93/37/1449609337.db2.gz ITMUYIFBVLIXLE-POYBYMJQSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@H]1C[C@H](n2[n-]nnc2=[NH2+])CCS1 885809480 1449610133 /nfs/dbraw/zinc/61/01/33/1449610133.db2.gz OUZOJIJIXCNIFA-NTSWFWBYSA-N 0 0 199.283 0.542 10 0 ACAERN CC1(C)C[C@@H]1C[NH2+]Cc1nnn[n-]1 700677735 1449618191 /nfs/dbraw/zinc/61/81/91/1449618191.db2.gz TUFHMHNLIVUQTC-ZCFIWIBFSA-N 0 0 181.243 0.335 10 0 ACAERN [NH3+][C@](c1nnn[n-]1)(C1CCC1)C1CC1 705365605 1449665681 /nfs/dbraw/zinc/66/56/81/1449665681.db2.gz UUMDXHVAZTUHMS-SECBINFHSA-N 0 0 193.254 0.564 10 0 ACAERN CO[C@H](C)[C@@H](C)[NH2+][C@@H](C)c1nnn[n-]1 229379722 1449726475 /nfs/dbraw/zinc/72/64/75/1449726475.db2.gz WNKQDYKXLWSPIN-DSYKOEDSSA-N 0 0 199.258 0.274 10 0 ACAERN [NH2+]=c1nn[n-]n1CC1CC2(CCC2)C1 691970595 1449812737 /nfs/dbraw/zinc/81/27/37/1449812737.db2.gz WESVKIIXOAUYBH-UHFFFAOYSA-N 0 0 193.254 0.666 10 0 ACAERN CO[C@@H]1CCCC[C@@H]1n1[n-]nnc1=[NH2+] 885854002 1449818884 /nfs/dbraw/zinc/81/88/84/1449818884.db2.gz HCWNHRMENCXNHJ-NKWVEPMBSA-N 0 0 197.242 0.216 10 0 ACAERN Cc1cc(C(=O)NN2CCCC2)[nH]n1 33950291 697619556 /nfs/dbraw/zinc/61/95/56/697619556.db2.gz LKCZUEACZROHNE-UHFFFAOYSA-N 0 0 194.238 0.459 10 0 ACAERN COC(=O)/C=C\Cn1cncn1 33336837 697619722 /nfs/dbraw/zinc/61/97/22/697619722.db2.gz JPTCOKRYRDIGTC-IHWYPQMZSA-N 0 0 167.168 0.007 10 0 ACAERN CCOC(=O)CCOC(=O)CC 34330534 697619930 /nfs/dbraw/zinc/61/99/30/697619930.db2.gz LIYOSNLRGYRZPC-UHFFFAOYSA-N 0 0 174.196 0.893 10 0 ACAERN C=CC[C@H](C(=O)OC)S(C)(=O)=O 34278397 697619965 /nfs/dbraw/zinc/61/99/65/697619965.db2.gz 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/nfs/dbraw/zinc/62/46/21/697624621.db2.gz BHZBJKNWZGZJJP-SSDOTTSWSA-N 0 0 183.207 0.931 10 0 ACAERN Cc1nonc1CNC[C@@H](O)C1CC1 69795249 697625033 /nfs/dbraw/zinc/62/50/33/697625033.db2.gz SPEGFAMCJKZIIA-SECBINFHSA-N 0 0 197.238 0.239 10 0 ACAERN Cc1nonc1CNC[C@H](O)C1CC1 69795247 697625080 /nfs/dbraw/zinc/62/50/80/697625080.db2.gz SPEGFAMCJKZIIA-VIFPVBQESA-N 0 0 197.238 0.239 10 0 ACAERN COC(=O)[C@@H]1CCN(C(=O)OC)C1 82033438 697626598 /nfs/dbraw/zinc/62/65/98/697626598.db2.gz PGPHQLVUHZOBMP-ZCFIWIBFSA-N 0 0 187.195 0.248 10 0 ACAERN C[C@H](OC(=O)CO)C1CC1 78972537 697626601 /nfs/dbraw/zinc/62/66/01/697626601.db2.gz HDGOEMDXVLXMMF-YFKPBYRVSA-N 0 0 144.170 0.320 10 0 ACAERN COC(=O)[C@H]1CCN(C(=O)OC)C1 82033439 697626610 /nfs/dbraw/zinc/62/66/10/697626610.db2.gz PGPHQLVUHZOBMP-LURJTMIESA-N 0 0 187.195 0.248 10 0 ACAERN CC(C)=CC(=O)NCC[C@@H](C)O 80048692 697626630 /nfs/dbraw/zinc/62/66/30/697626630.db2.gz WZMVVAHOGFNACQ-MRVPVSSYSA-N 0 0 171.240 0.840 10 0 ACAERN C=CCOCCS(C)(=O)=O 81956034 697626706 /nfs/dbraw/zinc/62/67/06/697626706.db2.gz CSEIBMYBZLGKRN-UHFFFAOYSA-N 0 0 164.226 0.234 10 0 ACAERN Cn1ncc(N)c1C(=O)NCC1CC1 83745028 697627497 /nfs/dbraw/zinc/62/74/97/697627497.db2.gz YRVITOVHJKPBKJ-UHFFFAOYSA-N 0 0 194.238 0.142 10 0 ACAERN CC[C@@H](C)NC(=O)c1c(N)cnn1C 83745010 697627523 /nfs/dbraw/zinc/62/75/23/697627523.db2.gz JHYGHVCCGCCBKZ-ZCFIWIBFSA-N 0 0 196.254 0.531 10 0 ACAERN CC(C)N(C)C(=O)c1c(N)cnn1C 83745025 697627530 /nfs/dbraw/zinc/62/75/30/697627530.db2.gz QPYDWROTWHRQCW-UHFFFAOYSA-N 0 0 196.254 0.483 10 0 ACAERN c1ncc(CNc2nncs2)cn1 83341918 697627559 /nfs/dbraw/zinc/62/75/59/697627559.db2.gz ANYJONYRQWTTBY-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CC[C@H](C)NC(=O)c1c(N)cnn1C 83745011 697627678 /nfs/dbraw/zinc/62/76/78/697627678.db2.gz JHYGHVCCGCCBKZ-LURJTMIESA-N 0 0 196.254 0.531 10 0 ACAERN C/C=C/C=C/C(=O)N1CC(CO)C1 84986846 697628314 /nfs/dbraw/zinc/62/83/14/697628314.db2.gz YRDKAEVXABEQFU-MQQKCMAXSA-N 0 0 181.235 0.569 10 0 ACAERN C/C=C\C(=O)N[C@@H](C)CO 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170.208 0.832 10 0 ACAERN C/C=C(/C)C(=O)N(C)[C@@H](C)CO 379322811 697815825 /nfs/dbraw/zinc/81/58/25/697815825.db2.gz LPAZVSWISGYWKL-TVSKSKRASA-N 0 0 171.240 0.792 10 0 ACAERN C/C=C(\C)C(=O)N(C)[C@@H](C)CO 379322810 697815849 /nfs/dbraw/zinc/81/58/49/697815849.db2.gz LPAZVSWISGYWKL-IVGLGHLBSA-N 0 0 171.240 0.792 10 0 ACAERN C[C@@H]1C[C@H]1COC(=O)C1COC1 379322889 697815916 /nfs/dbraw/zinc/81/59/16/697815916.db2.gz MEASLNNTGCJKIW-RQJHMYQMSA-N 0 0 170.208 0.832 10 0 ACAERN CC(C)/C=C\C(=O)OCC(N)=O 379323218 697816053 /nfs/dbraw/zinc/81/60/53/697816053.db2.gz OLGCLHXMSDGPGB-ARJAWSKDSA-N 0 0 171.196 0.227 10 0 ACAERN C[C@H]1C[C@@H]1COC(=O)C1COC1 379322887 697816132 /nfs/dbraw/zinc/81/61/32/697816132.db2.gz MEASLNNTGCJKIW-NKWVEPMBSA-N 0 0 170.208 0.832 10 0 ACAERN C[C@H]1C[C@H]1COC(=O)C1COC1 379322886 697816185 /nfs/dbraw/zinc/81/61/85/697816185.db2.gz MEASLNNTGCJKIW-BQBZGAKWSA-N 0 0 170.208 0.832 10 0 ACAERN CC(C)/C=C/C(=O)OCC(N)=O 379323219 697816413 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379325801 697818967 /nfs/dbraw/zinc/81/89/67/697818967.db2.gz DWRRIYCJSBGBJX-NKWVEPMBSA-N 0 0 172.228 0.845 10 0 ACAERN CC[S@@](=O)CC(=O)OCCCF 379326162 697818994 /nfs/dbraw/zinc/81/89/94/697818994.db2.gz GPFFWGYZVGVSCC-GFCCVEGCSA-N 0 0 196.243 0.658 10 0 ACAERN COCC(=O)OCc1ccon1 379325940 697819059 /nfs/dbraw/zinc/81/90/59/697819059.db2.gz FNKBTUWOZOAYND-UHFFFAOYSA-N 0 0 171.152 0.364 10 0 ACAERN CON(C)C(=O)NC[C@H]1C[C@H]1C 379325802 697819096 /nfs/dbraw/zinc/81/90/96/697819096.db2.gz DWRRIYCJSBGBJX-RNFRBKRXSA-N 0 0 172.228 0.845 10 0 ACAERN COCCCOC(=O)[C@H](C)OC 379326038 697819121 /nfs/dbraw/zinc/81/91/21/697819121.db2.gz FYDUTKKXUDAAHT-ZETCQYMHSA-N 0 0 176.212 0.601 10 0 ACAERN COC/C=C/C(=O)NCC(C)C 379326307 697819329 /nfs/dbraw/zinc/81/93/29/697819329.db2.gz HIAVAKNMVHAJKF-SNAWJCMRSA-N 0 0 171.240 0.961 10 0 ACAERN COCC(=O)OCC(=O)C1CC1 379326382 697819344 /nfs/dbraw/zinc/81/93/44/697819344.db2.gz HQEORLAQVGMOCY-UHFFFAOYSA-N 0 0 172.180 0.155 10 0 ACAERN NC(=O)CCSCCC1(O)CC1 379326665 697819357 /nfs/dbraw/zinc/81/93/57/697819357.db2.gz AHZKSZSLDQFCGJ-UHFFFAOYSA-N 0 0 189.280 0.510 10 0 ACAERN CON(C)C(=O)NCCC1CC1 379326282 697819386 /nfs/dbraw/zinc/81/93/86/697819386.db2.gz HFJGRGAUPWQWIP-UHFFFAOYSA-N 0 0 172.228 0.989 10 0 ACAERN CON(C)CCCn1ccnc1 379326311 697819447 /nfs/dbraw/zinc/81/94/47/697819447.db2.gz HIGFEEQFMNQKDI-UHFFFAOYSA-N 0 0 169.228 0.766 10 0 ACAERN CCCCn1cc(C(N)=O)nn1 379326187 697819647 /nfs/dbraw/zinc/81/96/47/697819647.db2.gz GRDRLTBUMXGHRV-UHFFFAOYSA-N 0 0 168.200 0.177 10 0 ACAERN CCONC(=O)N(C)CCOC 379326189 697819773 /nfs/dbraw/zinc/81/97/73/697819773.db2.gz GRFLMXFAEIDMJP-UHFFFAOYSA-N 0 0 176.216 0.226 10 0 ACAERN COC/C=C\C(=O)NCC(C)C 379326306 697819780 /nfs/dbraw/zinc/81/97/80/697819780.db2.gz HIAVAKNMVHAJKF-PLNGDYQASA-N 0 0 171.240 0.961 10 0 ACAERN CO[C@H](C)CC(=O)N[C@@H](C)CF 379331536 697825907 /nfs/dbraw/zinc/82/59/07/697825907.db2.gz DUACYVSPSIZEHF-NKWVEPMBSA-N 0 0 177.219 0.886 10 0 ACAERN CNC(=O)COC(=O)CCSC 379327263 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/nfs/dbraw/zinc/05/10/47/698051047.db2.gz HSBYIUZIMJNBHE-UHFFFAOYSA-N 0 0 197.629 0.713 10 0 ACAERN Fc1nccnc1NCCN1CCC1 700074670 698051389 /nfs/dbraw/zinc/05/13/89/698051389.db2.gz JMXACZNXZDVHFD-UHFFFAOYSA-N 0 0 196.229 0.733 10 0 ACAERN CC(C)(C)[C@@H]1C[C@H]1C(=O)NCC(N)=O 700000341 698051399 /nfs/dbraw/zinc/05/13/99/698051399.db2.gz QZCVFXRMPZJIQJ-RNFRBKRXSA-N 0 0 198.266 0.270 10 0 ACAERN CC(=O)CCN(C)Cc1cnccn1 700070814 698051655 /nfs/dbraw/zinc/05/16/55/698051655.db2.gz FMBRJDRBTIVKEU-UHFFFAOYSA-N 0 0 193.250 0.888 10 0 ACAERN C/C=C/C(=O)NC[C@@H]1COCCN1C 700167284 698051938 /nfs/dbraw/zinc/05/19/38/698051938.db2.gz LLAUZKWJROMWBA-CDAZIORVSA-N 0 0 198.266 0.009 10 0 ACAERN C/C=C/C(=O)NC[C@H]1COCCN1C 700167293 698051964 /nfs/dbraw/zinc/05/19/64/698051964.db2.gz LLAUZKWJROMWBA-NWALNABHSA-N 0 0 198.266 0.009 10 0 ACAERN C/C=C\C(=O)NC[C@@H]1COCCN1C 700167296 698052020 /nfs/dbraw/zinc/05/20/20/698052020.db2.gz LLAUZKWJROMWBA-ZBJFTSOASA-N 0 0 198.266 0.009 10 0 ACAERN C/C=C\C(=O)NC[C@H]1COCCN1C 700167294 698052056 /nfs/dbraw/zinc/05/20/56/698052056.db2.gz LLAUZKWJROMWBA-TYRPZCRBSA-N 0 0 198.266 0.009 10 0 ACAERN COC(=O)NCc1cncc(OC)c1 700092332 698052165 /nfs/dbraw/zinc/05/21/65/698052165.db2.gz LDKOYGKFQWTQKX-UHFFFAOYSA-N 0 0 196.206 0.946 10 0 ACAERN COCCN(CCF)C(=O)OC 700236772 698052170 /nfs/dbraw/zinc/05/21/70/698052170.db2.gz HOXKRXUTMGKGQP-UHFFFAOYSA-N 0 0 179.191 0.671 10 0 ACAERN CCONC(=O)[C@@H]1CC12CC2 705150534 698052889 /nfs/dbraw/zinc/05/28/89/698052889.db2.gz OKOYCHTUMFDREG-LURJTMIESA-N 0 0 155.197 0.854 10 0 ACAERN COC[C@@H](C)OC(=O)N1CCCO1 704453273 698053034 /nfs/dbraw/zinc/05/30/34/698053034.db2.gz MQNMNSLPOFJHCJ-SSDOTTSWSA-N 0 0 189.211 0.795 10 0 ACAERN Cc1ccc(CN[C@H]2CNOC2)cn1 705529509 698053345 /nfs/dbraw/zinc/05/33/45/698053345.db2.gz CFPFQUFXCFMHDF-JTQLQIEISA-N 0 0 193.250 0.383 10 0 ACAERN Cc1ncccc1CN[C@H]1CNOC1 705526606 698053389 /nfs/dbraw/zinc/05/33/89/698053389.db2.gz DQSKHUUKCARHGP-JTQLQIEISA-N 0 0 193.250 0.383 10 0 ACAERN c1cncc(CN[C@@H]2CNOC2)c1 705587165 698053426 /nfs/dbraw/zinc/05/34/26/698053426.db2.gz YWNSEMFAEPHENT-SECBINFHSA-N 0 0 179.223 0.075 10 0 ACAERN c1csc(CN[C@@H]2CNOC2)n1 705545891 698053548 /nfs/dbraw/zinc/05/35/48/698053548.db2.gz WPGCXAPXWIKFDH-ZCFIWIBFSA-N 0 0 185.252 0.136 10 0 ACAERN Cc1ccc(CN[C@@H]2CNOC2)cn1 705529510 698053636 /nfs/dbraw/zinc/05/36/36/698053636.db2.gz CFPFQUFXCFMHDF-SNVBAGLBSA-N 0 0 193.250 0.383 10 0 ACAERN c1cncc(CN[C@H]2CNOC2)c1 705587166 698053655 /nfs/dbraw/zinc/05/36/55/698053655.db2.gz YWNSEMFAEPHENT-VIFPVBQESA-N 0 0 179.223 0.075 10 0 ACAERN c1csc(CN[C@H]2CNOC2)n1 705545889 698053603 /nfs/dbraw/zinc/05/36/03/698053603.db2.gz WPGCXAPXWIKFDH-LURJTMIESA-N 0 0 185.252 0.136 10 0 ACAERN Cc1ncccc1CN[C@@H]1CNOC1 705526608 698053615 /nfs/dbraw/zinc/05/36/15/698053615.db2.gz DQSKHUUKCARHGP-SNVBAGLBSA-N 0 0 193.250 0.383 10 0 ACAERN Cc1ccc(CN[C@H]2CNOC2)nc1 705630943 698054144 /nfs/dbraw/zinc/05/41/44/698054144.db2.gz KBXOJKREVVPMAZ-JTQLQIEISA-N 0 0 193.250 0.383 10 0 ACAERN Cc1ccc(CN[C@@H]2CNOC2)nc1 705630945 698054219 /nfs/dbraw/zinc/05/42/19/698054219.db2.gz KBXOJKREVVPMAZ-SNVBAGLBSA-N 0 0 193.250 0.383 10 0 ACAERN CC(C)(O)C(=O)Nc1ccns1 705834070 698054474 /nfs/dbraw/zinc/05/44/74/698054474.db2.gz TZVGNFVWGQMGBS-UHFFFAOYSA-N 0 0 186.236 0.853 10 0 ACAERN CO[C@H]1C[C@H](NC(=O)n2ccnc2)C1 706523090 698055213 /nfs/dbraw/zinc/05/52/13/698055213.db2.gz YFNGTSAVOWBVJY-ZKCHVHJHSA-N 0 0 195.222 0.618 10 0 ACAERN CSC1CC(NS(C)(=O)=O)C1 707217516 698055984 /nfs/dbraw/zinc/05/59/84/698055984.db2.gz CXTBUORAMUOWMK-UHFFFAOYSA-N 0 0 195.309 0.430 10 0 ACAERN C/C=C/C(=O)N1CC(n2cccn2)C1 707476453 698055999 /nfs/dbraw/zinc/05/59/99/698055999.db2.gz JUXOXBGSBNVZIG-DUXPYHPUSA-N 0 0 191.234 0.843 10 0 ACAERN C/C=C\C(=O)N1CC(n2cccn2)C1 707476455 698056310 /nfs/dbraw/zinc/05/63/10/698056310.db2.gz JUXOXBGSBNVZIG-RQOWECAXSA-N 0 0 191.234 0.843 10 0 ACAERN Cc1cccc(NC[C@@H](O)[C@H](C)O)n1 717377826 698062758 /nfs/dbraw/zinc/06/27/58/698062758.db2.gz RFTXRVQQEPDHLS-DTWKUNHWSA-N 0 0 196.250 0.544 10 0 ACAERN CC1(C)C[C@H]1C(=O)N[C@H]1C[C@@H](CO)C1 707694531 698056499 /nfs/dbraw/zinc/05/64/99/698056499.db2.gz HAWHQAWPCRDAFQ-YIZRAAEISA-N 0 0 197.278 0.920 10 0 ACAERN OC[C@H]1C[C@@H](Nc2nccnc2F)C1 707607612 698056654 /nfs/dbraw/zinc/05/66/54/698056654.db2.gz VZBMYNKWJCNXOA-KNVOCYPGSA-N 0 0 197.213 0.799 10 0 ACAERN Cc1cnnc(N[C@H]2C[C@@H](CO)C2)c1 707578142 698056858 /nfs/dbraw/zinc/05/68/58/698056858.db2.gz GYYNAYYVRXBBTF-DTORHVGOSA-N 0 0 193.250 0.968 10 0 ACAERN CCCNC(=O)c1cn(C)c(=O)[nH]1 708373266 698057020 /nfs/dbraw/zinc/05/70/20/698057020.db2.gz ZFYUGYRVOMVEMR-UHFFFAOYSA-N 0 0 183.211 0.266 10 0 ACAERN CON(C)C(=O)[C@@H]1CC12CC2 707887159 698056997 /nfs/dbraw/zinc/05/69/97/698056997.db2.gz DMVOGWRXYYHPAQ-LURJTMIESA-N 0 0 155.197 0.806 10 0 ACAERN CNC(=O)N1CCC[C@H](C(C)=O)C1 707880724 698057064 /nfs/dbraw/zinc/05/70/64/698057064.db2.gz QDRIVEVXSJRUPM-QMMMGPOBSA-N 0 0 184.239 0.627 10 0 ACAERN CNC(=O)N1CCC[C@@H](C(C)=O)C1 707880722 698057192 /nfs/dbraw/zinc/05/71/92/698057192.db2.gz QDRIVEVXSJRUPM-MRVPVSSYSA-N 0 0 184.239 0.627 10 0 ACAERN Cc1ccnc(N2CC=CCN2)n1 707852323 698057265 /nfs/dbraw/zinc/05/72/65/698057265.db2.gz BGUZHMBTAMDQMG-UHFFFAOYSA-N 0 0 176.223 0.666 10 0 ACAERN CON(C)C(=O)[C@H]1CC12CC2 707887164 698057286 /nfs/dbraw/zinc/05/72/86/698057286.db2.gz DMVOGWRXYYHPAQ-ZCFIWIBFSA-N 0 0 155.197 0.806 10 0 ACAERN NC(=O)NCCc1ccns1 709896887 698057830 /nfs/dbraw/zinc/05/78/30/698057830.db2.gz SAOXTCGBJBUDDV-UHFFFAOYSA-N 0 0 171.225 0.354 10 0 ACAERN NC(=O)CNC(=O)C[C@@H]1C[C@H]1C1CC1 712061029 698058095 /nfs/dbraw/zinc/05/80/95/698058095.db2.gz FTYWOJLIXYBRLX-YUMQZZPRSA-N 0 0 196.250 0.024 10 0 ACAERN O=C(C[C@@H]1C[C@H]1C1CC1)NC1COC1 712066602 698058138 /nfs/dbraw/zinc/05/81/38/698058138.db2.gz LQAZTWHPIKGARY-WPRPVWTQSA-N 0 0 195.262 0.938 10 0 ACAERN C[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)N[C@H](C)CO 716482620 698060435 /nfs/dbraw/zinc/06/04/35/698060435.db2.gz KMSPRWZXLOGIJC-VAPHQMJDSA-N 0 0 197.278 0.776 10 0 ACAERN O=C1CC(NC(=O)[C@@H]2CC23CC3)C1 717042548 698061032 /nfs/dbraw/zinc/06/10/32/698061032.db2.gz ZDULLZXKMGMSFN-QMMMGPOBSA-N 0 0 179.219 0.634 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N[C@H](C)CC(C)=O 717040541 698061153 /nfs/dbraw/zinc/06/11/53/698061153.db2.gz HEAHCWWJPAAJRD-FTLITQJKSA-N 0 0 199.250 0.505 10 0 ACAERN O=C1CC(NC(=O)[C@H]2CC23CC3)C1 717042545 698061264 /nfs/dbraw/zinc/06/12/64/698061264.db2.gz ZDULLZXKMGMSFN-MRVPVSSYSA-N 0 0 179.219 0.634 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N[C@@H](C)CC(C)=O 717040542 698061276 /nfs/dbraw/zinc/06/12/76/698061276.db2.gz HEAHCWWJPAAJRD-NBEYISGCSA-N 0 0 199.250 0.505 10 0 ACAERN CC1(C)CO[C@H](CC(N)=O)C1 717170743 698061452 /nfs/dbraw/zinc/06/14/52/698061452.db2.gz OINQEMGOEQPUCZ-ZCFIWIBFSA-N 0 0 157.213 0.677 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NCC(=O)C1CC1 717158826 698061456 /nfs/dbraw/zinc/06/14/56/698061456.db2.gz IZOLIFCRFOWVMO-VXNVDRBHSA-N 0 0 197.234 0.117 10 0 ACAERN CC(C)=CC(=O)N[C@@H]1COCCC1=O 717176894 698061463 /nfs/dbraw/zinc/06/14/63/698061463.db2.gz DXXNKBCLGBXDIT-MRVPVSSYSA-N 0 0 197.234 0.427 10 0 ACAERN CC(C)=CC(=O)N[C@H]1COCCC1=O 717176897 698061465 /nfs/dbraw/zinc/06/14/65/698061465.db2.gz DXXNKBCLGBXDIT-QMMMGPOBSA-N 0 0 197.234 0.427 10 0 ACAERN CNC(=O)C[C@H]1CC(C)(C)CO1 717165505 698061572 /nfs/dbraw/zinc/06/15/72/698061572.db2.gz DFPHWBKXQUBIIY-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)C[C@@H]1CC(C)(C)CO1 717165502 698061662 /nfs/dbraw/zinc/06/16/62/698061662.db2.gz DFPHWBKXQUBIIY-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN CC1(C)CO[C@H](CCNC(N)=O)C1 717281246 698061969 /nfs/dbraw/zinc/06/19/69/698061969.db2.gz YOHHJYOFOLCPCL-SSDOTTSWSA-N 0 0 186.255 0.860 10 0 ACAERN CC1(C)CO[C@@H](CCNC(N)=O)C1 717281249 698062138 /nfs/dbraw/zinc/06/21/38/698062138.db2.gz YOHHJYOFOLCPCL-ZETCQYMHSA-N 0 0 186.255 0.860 10 0 ACAERN Cc1cccc(NC[C@@H](O)[C@@H](C)O)n1 717377830 698062292 /nfs/dbraw/zinc/06/22/92/698062292.db2.gz RFTXRVQQEPDHLS-RKDXNWHRSA-N 0 0 196.250 0.544 10 0 ACAERN C[C@H](O)[C@@H](O)CNc1ccccn1 717375475 698062387 /nfs/dbraw/zinc/06/23/87/698062387.db2.gz IWQWIUHWYGKXOG-YUMQZZPRSA-N 0 0 182.223 0.235 10 0 ACAERN C[C@@H](O)[C@@H](O)CNc1ccccn1 717375473 698062449 /nfs/dbraw/zinc/06/24/49/698062449.db2.gz IWQWIUHWYGKXOG-SFYZADRCSA-N 0 0 182.223 0.235 10 0 ACAERN C[C@@H](O)[C@H](O)CNc1nccs1 717376594 698062459 /nfs/dbraw/zinc/06/24/59/698062459.db2.gz NTEWAJAHVGCZSF-PHDIDXHHSA-N 0 0 188.252 0.297 10 0 ACAERN Cc1cccc(NC[C@H](O)[C@@H](C)O)n1 717377825 698062474 /nfs/dbraw/zinc/06/24/74/698062474.db2.gz RFTXRVQQEPDHLS-BDAKNGLRSA-N 0 0 196.250 0.544 10 0 ACAERN C[C@H](O)[C@H](O)CNc1nccs1 717376593 698062502 /nfs/dbraw/zinc/06/25/02/698062502.db2.gz NTEWAJAHVGCZSF-NTSWFWBYSA-N 0 0 188.252 0.297 10 0 ACAERN Cc1cccc(NC[C@H](O)[C@H](C)O)n1 717377828 698062520 /nfs/dbraw/zinc/06/25/20/698062520.db2.gz RFTXRVQQEPDHLS-IUCAKERBSA-N 0 0 196.250 0.544 10 0 ACAERN C[C@H](O)[C@H](O)CNc1ccccn1 717375472 698062575 /nfs/dbraw/zinc/06/25/75/698062575.db2.gz IWQWIUHWYGKXOG-JGVFFNPUSA-N 0 0 182.223 0.235 10 0 ACAERN C[C@@H](O)[C@@H](O)CNc1nccs1 717376929 698062612 /nfs/dbraw/zinc/06/26/12/698062612.db2.gz NTEWAJAHVGCZSF-RITPCOANSA-N 0 0 188.252 0.297 10 0 ACAERN C[C@H](O)[C@@H](O)CNc1nccs1 717376931 698062617 /nfs/dbraw/zinc/06/26/17/698062617.db2.gz NTEWAJAHVGCZSF-WDSKDSINSA-N 0 0 188.252 0.297 10 0 ACAERN C[C@@H](O)[C@H](O)CNc1ccccn1 717375471 698062634 /nfs/dbraw/zinc/06/26/34/698062634.db2.gz IWQWIUHWYGKXOG-HTQZYQBOSA-N 0 0 182.223 0.235 10 0 ACAERN CCCCC(=O)NC[C@@H](O)[C@@H](C)O 717392170 698062896 /nfs/dbraw/zinc/06/28/96/698062896.db2.gz JCKZYMAPPRYYHK-HTQZYQBOSA-N 0 0 189.255 0.035 10 0 ACAERN CCCCC(=O)NC[C@H](O)[C@@H](C)O 717392172 698063047 /nfs/dbraw/zinc/06/30/47/698063047.db2.gz JCKZYMAPPRYYHK-SFYZADRCSA-N 0 0 189.255 0.035 10 0 ACAERN CCCCC(=O)NC[C@@H](O)[C@H](C)O 717392171 698063182 /nfs/dbraw/zinc/06/31/82/698063182.db2.gz JCKZYMAPPRYYHK-JGVFFNPUSA-N 0 0 189.255 0.035 10 0 ACAERN CCCCC(=O)NC[C@H](O)[C@H](C)O 717392174 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c1cn(CCO[C@H]2CCOC2)cn1 724937798 698078647 /nfs/dbraw/zinc/07/86/47/698078647.db2.gz VECOJOASLRZLML-VIFPVBQESA-N 0 0 182.223 0.689 10 0 ACAERN NC(=O)N[C@H](CCO)C1CCCC1 725032280 698078667 /nfs/dbraw/zinc/07/86/67/698078667.db2.gz MTWYCGZGLBBLDP-MRVPVSSYSA-N 0 0 186.255 0.596 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CC12CC(O)C2 725002860 698078678 /nfs/dbraw/zinc/07/86/78/698078678.db2.gz YUKDOEJSZOTDRN-JDUQMVIJSA-N 0 0 195.262 0.672 10 0 ACAERN CC(C)NC(=O)N[C@H]1CC12CC(O)C2 724945877 698078687 /nfs/dbraw/zinc/07/86/87/698078687.db2.gz KERUTPNOTLMHQJ-ZCUBBSJVSA-N 0 0 198.266 0.607 10 0 ACAERN C1=CCN(CCO[C@@H]2CCOC2)NC1 724957130 698078726 /nfs/dbraw/zinc/07/87/26/698078726.db2.gz UJXOVUKSCSHSTD-SNVBAGLBSA-N 0 0 198.266 0.168 10 0 ACAERN c1cnn(CCO[C@H]2CCOC2)c1 724936213 698078730 /nfs/dbraw/zinc/07/87/30/698078730.db2.gz MIVDHIRONHYYKQ-VIFPVBQESA-N 0 0 182.223 0.689 10 0 ACAERN Cc1nccn1CCO[C@H]1CCOC1 724934516 698078771 /nfs/dbraw/zinc/07/87/71/698078771.db2.gz CTIXWCXFUWNPOQ-JTQLQIEISA-N 0 0 196.250 0.997 10 0 ACAERN OC1CC2(C1)C[C@@H]2Nc1ncccn1 724956632 698078817 /nfs/dbraw/zinc/07/88/17/698078817.db2.gz CSNZCVDUOGGMIB-ZCUBBSJVSA-N 0 0 191.234 0.802 10 0 ACAERN OC1CC2(C1)C[C@@H]2Nc1cnccn1 724958023 698078821 /nfs/dbraw/zinc/07/88/21/698078821.db2.gz KUURQARYJBLUON-ZCUBBSJVSA-N 0 0 191.234 0.802 10 0 ACAERN C1=CCN(CCO[C@H]2CCOC2)NC1 724957128 698078833 /nfs/dbraw/zinc/07/88/33/698078833.db2.gz UJXOVUKSCSHSTD-JTQLQIEISA-N 0 0 198.266 0.168 10 0 ACAERN OC1CC2(C1)C[C@H]2Nc1ncccn1 724956631 698078836 /nfs/dbraw/zinc/07/88/36/698078836.db2.gz CSNZCVDUOGGMIB-CCNFQMFXSA-N 0 0 191.234 0.802 10 0 ACAERN OC1CC2(C1)C[C@H]2Nc1cccnn1 724958437 698078844 /nfs/dbraw/zinc/07/88/44/698078844.db2.gz MTLBPANRZGADFR-CCNFQMFXSA-N 0 0 191.234 0.802 10 0 ACAERN O[C@@H]1CCN(Cc2cn[nH]c2)C[C@H]1F 725607676 698078996 /nfs/dbraw/zinc/07/89/96/698078996.db2.gz QHQDGVHXQMYYRS-RKDXNWHRSA-N 0 0 199.229 0.314 10 0 ACAERN Cc1noc(-c2c(N)cnn2C)n1 725229787 698079009 /nfs/dbraw/zinc/07/90/09/698079009.db2.gz WMOUDZGNUMYDEQ-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN O[C@@H]1CCN(Cc2cc[nH]n2)C[C@H]1F 725607566 698079088 /nfs/dbraw/zinc/07/90/88/698079088.db2.gz DTRPRYZKRBTODC-RKDXNWHRSA-N 0 0 199.229 0.314 10 0 ACAERN Cc1noc(-c2cc(N)nn2C)n1 725236837 698079157 /nfs/dbraw/zinc/07/91/57/698079157.db2.gz XBNALVANZJYZAI-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN COC/C(C)=C/CN1CCOCC1 725344406 698079176 /nfs/dbraw/zinc/07/91/76/698079176.db2.gz RLKJNHHJXCLCNH-XCVCLJGOSA-N 0 0 185.267 0.911 10 0 ACAERN O[C@H]1CCN(Cc2cn[nH]c2)C[C@@H]1F 725607675 698079218 /nfs/dbraw/zinc/07/92/18/698079218.db2.gz QHQDGVHXQMYYRS-IUCAKERBSA-N 0 0 199.229 0.314 10 0 ACAERN C[C@@H]1OCCO[C@@H]1C(=O)NC1CCC1 725607745 698079236 /nfs/dbraw/zinc/07/92/36/698079236.db2.gz AAVNYGMREYKFNR-CBAPKCEASA-N 0 0 199.250 0.459 10 0 ACAERN COC(=O)[C@@H](C)N1CC(=O)CC[C@@H]1C 725607889 698079239 /nfs/dbraw/zinc/07/92/39/698079239.db2.gz NXVUATWDVTUWLO-JGVFFNPUSA-N 0 0 199.250 0.601 10 0 ACAERN Cc1noc(-c2cc(N)n(C)n2)n1 725219629 698079254 /nfs/dbraw/zinc/07/92/54/698079254.db2.gz PXAKFJIGCKYZPK-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN COCCCNC(=O)C1=COCCC1 727752349 698080404 /nfs/dbraw/zinc/08/04/04/698080404.db2.gz SRVVEDXIDVQKEH-UHFFFAOYSA-N 0 0 199.250 0.833 10 0 ACAERN O=C(C1=COCCC1)N1CCOCC1 727752438 698080475 /nfs/dbraw/zinc/08/04/75/698080475.db2.gz ZUAGNPKNRAFULF-UHFFFAOYSA-N 0 0 197.234 0.540 10 0 ACAERN C[C@H](CC(=O)OCCO)n1cccc1 729290868 698081472 /nfs/dbraw/zinc/08/14/72/698081472.db2.gz YLFDIFINWSXPGT-SECBINFHSA-N 0 0 197.234 0.975 10 0 ACAERN CC/C=C(\C)C(=O)NC(C)(C)C(N)=O 729331472 698081648 /nfs/dbraw/zinc/08/16/48/698081648.db2.gz PJADOZPEBJJXNK-VOTSOKGWSA-N 0 0 198.266 0.723 10 0 ACAERN CC/C=C(/C)C(=O)NC(C)(C)C(N)=O 729331469 698081783 /nfs/dbraw/zinc/08/17/83/698081783.db2.gz PJADOZPEBJJXNK-SREVYHEPSA-N 0 0 198.266 0.723 10 0 ACAERN C[C@@H](CC(=O)OCCO)n1cccc1 729290869 698081818 /nfs/dbraw/zinc/08/18/18/698081818.db2.gz YLFDIFINWSXPGT-VIFPVBQESA-N 0 0 197.234 0.975 10 0 ACAERN COC(C)(C)C(=O)Nc1nonc1C 730749486 698082701 /nfs/dbraw/zinc/08/27/01/698082701.db2.gz MRYBKZLYGKPQPN-UHFFFAOYSA-N 0 0 199.210 0.742 10 0 ACAERN CCOCCNC(=O)C1=COCCC1 730772692 698082596 /nfs/dbraw/zinc/08/25/96/698082596.db2.gz QOUUCHPIOAHFTM-UHFFFAOYSA-N 0 0 199.250 0.833 10 0 ACAERN COCCN(C)C(=O)C1=COCCC1 730747317 698082783 /nfs/dbraw/zinc/08/27/83/698082783.db2.gz LVCLWMIJYSZGOV-UHFFFAOYSA-N 0 0 199.250 0.786 10 0 ACAERN O=C(Nc1nc[nH]n1)C1=COCCC1 730772691 698082792 /nfs/dbraw/zinc/08/27/92/698082792.db2.gz QOJJPYLFAKQFNL-UHFFFAOYSA-N 0 0 194.194 0.438 10 0 ACAERN O=C(OCC[C@H]1CCOC1=O)C1CC1 754052324 698085665 /nfs/dbraw/zinc/08/56/65/698085665.db2.gz ANNFGDPZLMOVFM-QMMMGPOBSA-N 0 0 198.218 0.893 10 0 ACAERN O=C(OCC[C@@H]1CCOC1=O)C1CC1 754052322 698085676 /nfs/dbraw/zinc/08/56/76/698085676.db2.gz ANNFGDPZLMOVFM-MRVPVSSYSA-N 0 0 198.218 0.893 10 0 ACAERN O=C(/C=C\C1CC1)N1CCC[C@H]1CO 760203813 698087415 /nfs/dbraw/zinc/08/74/15/698087415.db2.gz MOQMQKPTSJTMSR-OMMCCPJFSA-N 0 0 195.262 0.936 10 0 ACAERN O=C(/C=C/C1CC1)N1CCC[C@H]1CO 760203817 698087424 /nfs/dbraw/zinc/08/74/24/698087424.db2.gz MOQMQKPTSJTMSR-PORFMDCZSA-N 0 0 195.262 0.936 10 0 ACAERN CCC(CC)C(=O)O[C@@H]1CCNC1=O 769987592 698091862 /nfs/dbraw/zinc/09/18/62/698091862.db2.gz IKNXCSDBFJKWQB-MRVPVSSYSA-N 0 0 199.250 0.854 10 0 ACAERN CCC/C=C\C(=O)O[C@@H]1CCNC1=O 769985835 698092342 /nfs/dbraw/zinc/09/23/42/698092342.db2.gz CRQPCEIZTMENTI-PULIVWKDSA-N 0 0 197.234 0.774 10 0 ACAERN CCC/C=C/C(=O)O[C@H]1CCNC1=O 769985838 698092417 /nfs/dbraw/zinc/09/24/17/698092417.db2.gz CRQPCEIZTMENTI-ZJELKQJVSA-N 0 0 197.234 0.774 10 0 ACAERN CCC/C=C/C(=O)O[C@@H]1CCNC1=O 769985837 698092461 /nfs/dbraw/zinc/09/24/61/698092461.db2.gz CRQPCEIZTMENTI-WTSVBCDHSA-N 0 0 197.234 0.774 10 0 ACAERN CCC/C=C\C(=O)O[C@H]1CCNC1=O 769985834 698092638 /nfs/dbraw/zinc/09/26/38/698092638.db2.gz CRQPCEIZTMENTI-LGYSABEFSA-N 0 0 197.234 0.774 10 0 ACAERN CC(C)[C@@H](C)C(=O)O[C@@H]1CCNC1=O 770027996 698092879 /nfs/dbraw/zinc/09/28/79/698092879.db2.gz ZCGSPWKRAMJVTO-HTQZYQBOSA-N 0 0 199.250 0.710 10 0 ACAERN O=C(/C=C\C1CC1)O[C@@H]1CCNC1=O 770029068 698092899 /nfs/dbraw/zinc/09/28/99/698092899.db2.gz LGAGJZMHKREWGX-TUUFMJSCSA-N 0 0 195.218 0.384 10 0 ACAERN CC(C)[C@H](C)C(=O)O[C@H]1CCNC1=O 770028003 698092907 /nfs/dbraw/zinc/09/29/07/698092907.db2.gz ZCGSPWKRAMJVTO-YUMQZZPRSA-N 0 0 199.250 0.710 10 0 ACAERN O=C(O[C@@H]1CCNC1=O)C1=CCCC1 770045133 698092852 /nfs/dbraw/zinc/09/28/52/698092852.db2.gz UZLQSWPIYQCCJR-MRVPVSSYSA-N 0 0 195.218 0.528 10 0 ACAERN CCC[C@@H](C)C(=O)O[C@H]1CCNC1=O 769991420 698092857 /nfs/dbraw/zinc/09/28/57/698092857.db2.gz WTSGMTROVTYVNC-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@H](C(=O)O[C@@H]1CCNC1=O)C1CC1 770031357 698092912 /nfs/dbraw/zinc/09/29/12/698092912.db2.gz HYGWVIZTCQWHIW-POYBYMJQSA-N 0 0 197.234 0.464 10 0 ACAERN O=C(/C=C/C1CC1)O[C@H]1CCNC1=O 770029067 698092917 /nfs/dbraw/zinc/09/29/17/698092917.db2.gz LGAGJZMHKREWGX-RTMURIBGSA-N 0 0 195.218 0.384 10 0 ACAERN O=C(CCC1CC1)O[C@H]1CCNC1=O 770026516 698092929 /nfs/dbraw/zinc/09/29/29/698092929.db2.gz VGLXRTRRLZURHC-QMMMGPOBSA-N 0 0 197.234 0.608 10 0 ACAERN O=C(O[C@@H]1CCNC1=O)c1cc[nH]c1 770034483 698092943 /nfs/dbraw/zinc/09/29/43/698092943.db2.gz WQURVKMGOIGISD-SSDOTTSWSA-N 0 0 194.190 0.060 10 0 ACAERN CC(C)[C@@H](C)C(=O)O[C@H]1CCNC1=O 770028001 698092999 /nfs/dbraw/zinc/09/29/99/698092999.db2.gz ZCGSPWKRAMJVTO-SFYZADRCSA-N 0 0 199.250 0.710 10 0 ACAERN CCC[C@H](C)C(=O)O[C@H]1CCNC1=O 769991421 698093004 /nfs/dbraw/zinc/09/30/04/698093004.db2.gz WTSGMTROVTYVNC-YUMQZZPRSA-N 0 0 199.250 0.854 10 0 ACAERN CCC[C@H](C)C(=O)O[C@@H]1CCNC1=O 769991418 698093018 /nfs/dbraw/zinc/09/30/18/698093018.db2.gz WTSGMTROVTYVNC-JGVFFNPUSA-N 0 0 199.250 0.854 10 0 ACAERN CC(C)[C@H](C)C(=O)O[C@@H]1CCNC1=O 770027999 698093021 /nfs/dbraw/zinc/09/30/21/698093021.db2.gz ZCGSPWKRAMJVTO-JGVFFNPUSA-N 0 0 199.250 0.710 10 0 ACAERN O=C(/C=C\C1CC1)O[C@H]1CCNC1=O 770029069 698093035 /nfs/dbraw/zinc/09/30/35/698093035.db2.gz LGAGJZMHKREWGX-VEMNSZJBSA-N 0 0 195.218 0.384 10 0 ACAERN CCC[C@@H](C)C(=O)O[C@@H]1CCNC1=O 769991416 698093049 /nfs/dbraw/zinc/09/30/49/698093049.db2.gz WTSGMTROVTYVNC-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@@H](C(=O)O[C@@H]1CCNC1=O)C1CC1 770031356 698093064 /nfs/dbraw/zinc/09/30/64/698093064.db2.gz HYGWVIZTCQWHIW-HTRCEHHLSA-N 0 0 197.234 0.464 10 0 ACAERN O=C(CCC1CC1)O[C@@H]1CCNC1=O 770026514 698093100 /nfs/dbraw/zinc/09/31/00/698093100.db2.gz VGLXRTRRLZURHC-MRVPVSSYSA-N 0 0 197.234 0.608 10 0 ACAERN O=C(O[C@H]1CCNC1=O)c1cc[nH]c1 770034484 698093115 /nfs/dbraw/zinc/09/31/15/698093115.db2.gz WQURVKMGOIGISD-ZETCQYMHSA-N 0 0 194.190 0.060 10 0 ACAERN O=C(C=C1CCC1)O[C@@H]1CCNC1=O 770048573 698093140 /nfs/dbraw/zinc/09/31/40/698093140.db2.gz ZSFJSOVKELPBBK-MRVPVSSYSA-N 0 0 195.218 0.528 10 0 ACAERN CC(C)=C(C)C(=O)O[C@@H]1CCNC1=O 770035003 698093160 /nfs/dbraw/zinc/09/31/60/698093160.db2.gz ZSQFZGWCDUIRSO-MRVPVSSYSA-N 0 0 197.234 0.774 10 0 ACAERN O=C(CC1CCC1)O[C@@H]1CCNC1=O 770030111 698093191 /nfs/dbraw/zinc/09/31/91/698093191.db2.gz NPELCRCDAKVVCI-MRVPVSSYSA-N 0 0 197.234 0.608 10 0 ACAERN O=C(/C=C/C1CC1)O[C@@H]1CCNC1=O 770029066 698093200 /nfs/dbraw/zinc/09/32/00/698093200.db2.gz LGAGJZMHKREWGX-MPJRPATESA-N 0 0 195.218 0.384 10 0 ACAERN C[C@H](C(=O)O[C@H]1CCNC1=O)C1CC1 770031363 698093206 /nfs/dbraw/zinc/09/32/06/698093206.db2.gz HYGWVIZTCQWHIW-XPUUQOCRSA-N 0 0 197.234 0.464 10 0 ACAERN CC(C)=C(C)C(=O)O[C@H]1CCNC1=O 770035004 698093220 /nfs/dbraw/zinc/09/32/20/698093220.db2.gz ZSQFZGWCDUIRSO-QMMMGPOBSA-N 0 0 197.234 0.774 10 0 ACAERN CCC(CC)C(=O)O[C@H]1CCNC1=O 769987593 698093223 /nfs/dbraw/zinc/09/32/23/698093223.db2.gz IKNXCSDBFJKWQB-QMMMGPOBSA-N 0 0 199.250 0.854 10 0 ACAERN O=C(CC1CCC1)O[C@H]1CCNC1=O 770030112 698093229 /nfs/dbraw/zinc/09/32/29/698093229.db2.gz NPELCRCDAKVVCI-QMMMGPOBSA-N 0 0 197.234 0.608 10 0 ACAERN O=C(O[C@@H]1CCNC1=O)C1CC=CC1 770025153 698093247 /nfs/dbraw/zinc/09/32/47/698093247.db2.gz 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698096673 /nfs/dbraw/zinc/09/66/73/698096673.db2.gz KVBAJCSJEHFFMU-SSDOTTSWSA-N 0 0 198.222 0.124 10 0 ACAERN C[C@@H](CO)COC(=O)Cc1cc[nH]n1 787780055 698096678 /nfs/dbraw/zinc/09/66/78/698096678.db2.gz KVBAJCSJEHFFMU-ZETCQYMHSA-N 0 0 198.222 0.124 10 0 ACAERN Cc1[nH]nc(C(=O)OC[C@H](C)O)c1C 791911011 698097158 /nfs/dbraw/zinc/09/71/58/698097158.db2.gz HLBRJWWJVOANNA-YFKPBYRVSA-N 0 0 198.222 0.564 10 0 ACAERN Cc1[nH]nc(C(=O)OC[C@@H](C)O)c1C 791911003 698097164 /nfs/dbraw/zinc/09/71/64/698097164.db2.gz HLBRJWWJVOANNA-RXMQYKEDSA-N 0 0 198.222 0.564 10 0 ACAERN CC[C@H](C)C(=O)NCc1cnn(C)n1 805207295 698101828 /nfs/dbraw/zinc/10/18/28/698101828.db2.gz FIQQWDKZQZZDSR-ZETCQYMHSA-N 0 0 196.254 0.477 10 0 ACAERN CC1(C)CC(CC(=O)OCC(N)=O)C1 796283841 698098239 /nfs/dbraw/zinc/09/82/39/698098239.db2.gz VXYMXEBCICOSFB-UHFFFAOYSA-N 0 0 199.250 0.841 10 0 ACAERN COc1ncc(CN(C)OC)c(C)n1 799112484 698099304 /nfs/dbraw/zinc/09/93/04/698099304.db2.gz RHCKZPGMZFYCTI-UHFFFAOYSA-N 0 0 197.238 0.787 10 0 ACAERN 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C[C@H]1Cc2c([n-][nH]c2=O)C[NH2+]1 258447661 325637854 /nfs/dbraw/zinc/63/78/54/325637854.db2.gz FOZLFWUBEUEKDX-BYPYZUCNSA-N 0 0 153.185 0.150 10 0 ACAERN CC(C)(C)C[S@@](N)=O 259444625 325637910 /nfs/dbraw/zinc/63/79/10/325637910.db2.gz UZICQNIJXVZWAN-QMMMGPOBSA-N 0 0 135.232 0.655 10 0 ACAERN COCc1c(C(=O)OC)cnn1C 260231261 325638231 /nfs/dbraw/zinc/63/82/31/325638231.db2.gz RPZANUTYJHUWEY-UHFFFAOYSA-N 0 0 184.195 0.353 10 0 ACAERN COC(=O)c1ncc2n1CCC[C@H]2O 261302879 325638660 /nfs/dbraw/zinc/63/86/60/325638660.db2.gz RRNYEXBFUBTNHE-SSDOTTSWSA-N 0 0 196.206 0.497 10 0 ACAERN C[C@]1(Br)C[C@H]1C(N)=O 527531547 325646632 /nfs/dbraw/zinc/64/66/32/325646632.db2.gz CRESOTHCFNETDU-UCORVYFPSA-N 0 0 178.029 0.645 10 0 ACAERN C[C@@]1(Br)C[C@@H]1C(N)=O 527531541 325646709 /nfs/dbraw/zinc/64/67/09/325646709.db2.gz CRESOTHCFNETDU-NQXXGFSBSA-N 0 0 178.029 0.645 10 0 ACAERN Cn1nnnc1-c1cnc(C2CC2)o1 527531623 325646710 /nfs/dbraw/zinc/64/67/10/325646710.db2.gz IGGQWCYKXBJFPP-UHFFFAOYSA-N 0 0 191.194 0.743 10 0 ACAERN C[C@H]1CN(C(=O)c2cccnn2)[C@@H]1C 527532332 325647116 /nfs/dbraw/zinc/64/71/16/325647116.db2.gz HDRIIGFTZKOTSW-JGVFFNPUSA-N 0 0 191.234 0.957 10 0 ACAERN O=C([C@H]1CCCC12CC2)N1CC(O)C1 527535323 325647894 /nfs/dbraw/zinc/64/78/94/325647894.db2.gz LGKYAKFCAPBIFP-SECBINFHSA-N 0 0 195.262 0.770 10 0 ACAERN O=C(c1cccnn1)N1CC[C@@H](F)C1 527536126 325647898 /nfs/dbraw/zinc/64/78/98/325647898.db2.gz PKMWWUIUPOXCIF-SSDOTTSWSA-N 0 0 195.197 0.661 10 0 ACAERN CCCNC(=O)Cn1cncc1C 527653874 325649169 /nfs/dbraw/zinc/64/91/69/325649169.db2.gz XIMITRYBMRCYRU-UHFFFAOYSA-N 0 0 181.239 0.718 10 0 ACAERN C[C@H](NC(=O)NCC1COC1)C1CC1 527978842 325654435 /nfs/dbraw/zinc/65/44/35/325654435.db2.gz RMAHVJAOFYHIKR-ZETCQYMHSA-N 0 0 198.266 0.731 10 0 ACAERN COCc1noc(-c2cccnn2)n1 528069573 325655769 /nfs/dbraw/zinc/65/57/69/325655769.db2.gz AJSGXHGQQTUGHH-UHFFFAOYSA-N 0 0 192.178 0.673 10 0 ACAERN CCO[C@@]1(C)C[C@H]1NC(=O)NOC 528213820 325656328 /nfs/dbraw/zinc/65/63/28/325656328.db2.gz SCALBQWLFWBZDV-SVRRBLITSA-N 0 0 188.227 0.415 10 0 ACAERN O[C@H](Cn1ccnc1)CC1(O)CCC1 528402891 325657914 /nfs/dbraw/zinc/65/79/14/325657914.db2.gz IFZZMKVDSFGIFK-VIFPVBQESA-N 0 0 196.250 0.549 10 0 ACAERN CC(=O)NCC[C@H]1CCCOC1 528448503 325658156 /nfs/dbraw/zinc/65/81/56/325658156.db2.gz IDXGNFLAGKHQCG-SECBINFHSA-N 0 0 171.240 0.939 10 0 ACAERN CCNC(=O)N[C@]12C[C@H]1COC2(C)C 528490779 325658531 /nfs/dbraw/zinc/65/85/31/325658531.db2.gz LHNCXWLWZNWNKX-OIBJUYFYSA-N 0 0 198.266 0.873 10 0 ACAERN O=C(COCC(F)F)N1CC(F)C1 529011510 325660914 /nfs/dbraw/zinc/66/09/14/325660914.db2.gz CPNCBEBXPMWKIF-UHFFFAOYSA-N 0 0 197.156 0.448 10 0 ACAERN CN1CCN(c2cncnc2)CC1 77917610 132176920 /nfs/dbraw/zinc/17/69/20/132176920.db2.gz ZBWGQYVGZZZQJO-UHFFFAOYSA-N 0 0 178.239 0.228 10 0 ACAERN S=C1NCCN(c2ccccc2)N1 25270 132176930 /nfs/dbraw/zinc/17/69/30/132176930.db2.gz ZKISIFZRLGMBKW-UHFFFAOYSA-N 0 0 193.275 0.886 10 0 ACAERN O=C1NCCN(c2ccccn2)N1 25263 132176952 /nfs/dbraw/zinc/17/69/52/132176952.db2.gz QDJLAXWZNJYZPD-UHFFFAOYSA-N 0 0 178.195 0.116 10 0 ACAERN CN1NC(=S)Nc2ncccc21 196538176 132176955 /nfs/dbraw/zinc/17/69/55/132176955.db2.gz AYBIRBFKOZLRBM-UHFFFAOYSA-N 0 0 180.236 0.733 10 0 ACAERN NC(=O)CN1CCNc2ccccc21 76894048 132176977 /nfs/dbraw/zinc/17/69/77/132176977.db2.gz FXNJEMPSGLZNMY-UHFFFAOYSA-N 0 0 191.234 0.404 10 0 ACAERN NN1CC(=O)Nc2ccccc21 75545658 132176997 /nfs/dbraw/zinc/17/69/97/132176997.db2.gz KPCPJPPTKDIIBG-UHFFFAOYSA-N 0 0 163.180 0.319 10 0 ACAERN O=C1NCCN(c2ccccc2)N1 25267 132177458 /nfs/dbraw/zinc/17/74/58/132177458.db2.gz PBAAMDZDOAGGRJ-UHFFFAOYSA-N 0 0 177.207 0.721 10 0 ACAERN OC1CN2CCN(C1)c1ccccc12 32189183 132177504 /nfs/dbraw/zinc/17/75/04/132177504.db2.gz LYNKNAULUCYZLF-UHFFFAOYSA-N 0 0 190.246 0.688 10 0 ACAERN CN1N=CNc2c1nc[nH]c2=S 1711648 132177639 /nfs/dbraw/zinc/17/76/39/132177639.db2.gz SGCBOYRCAHMUPA-UHFFFAOYSA-N 0 0 181.224 0.944 10 0 ACAERN Cc1cnc(N2CC[NH2+]CC2)nc1C 10718 132177743 /nfs/dbraw/zinc/17/77/43/132177743.db2.gz RUMJRXXEWAOYJD-UHFFFAOYSA-N 0 0 192.266 0.503 10 0 ACAERN O=C1CCNN(c2ccccc2)C1=O 2583675 132180112 /nfs/dbraw/zinc/18/01/12/132180112.db2.gz SMWFLEGKIJZNNO-UHFFFAOYSA-N 0 0 190.202 0.497 10 0 ACAERN Cc1nc(N)nc(N2CCCCC2)n1 3627541 132180371 /nfs/dbraw/zinc/18/03/71/132180371.db2.gz QSGLOPSPZDGXOT-UHFFFAOYSA-N 0 0 193.254 0.753 10 0 ACAERN CC1=Nc2c(N)nc(N)nc2N(C)C1 5543842 132181564 /nfs/dbraw/zinc/18/15/64/132181564.db2.gz WDRJDXYRKJOINM-UHFFFAOYSA-N 0 0 192.226 0.183 10 0 ACAERN O=c1[nH]cnc2c1N(CO)C=CS2 205658277 132181611 /nfs/dbraw/zinc/18/16/11/132181611.db2.gz HXMPUNONARXADX-UHFFFAOYSA-N 0 0 197.219 0.103 10 0 ACAERN [O-]C1=[NH+]N(c2cccc(F)c2)CCN1 5816434 132181619 /nfs/dbraw/zinc/18/16/19/132181619.db2.gz APKSPMANMOXMJX-UHFFFAOYSA-N 0 0 195.197 0.860 10 0 ACAERN Nc1cc(N2CC=CCC2)nc(N)n1 75580201 132182654 /nfs/dbraw/zinc/18/26/54/132182654.db2.gz XMGPDVCPBCEOFE-UHFFFAOYSA-N 0 0 191.238 0.407 10 0 ACAERN Nc1cccc(N2CCNC(=O)N2)c1 13759047 132183358 /nfs/dbraw/zinc/18/33/58/132183358.db2.gz GXUXYWHLLKGGHN-UHFFFAOYSA-N 0 0 192.222 0.303 10 0 ACAERN Cc1cccc(N2CCNC(=O)N2)n1 13759079 132183392 /nfs/dbraw/zinc/18/33/92/132183392.db2.gz BZLJPUOWANDADP-UHFFFAOYSA-N 0 0 192.222 0.424 10 0 ACAERN Cc1cccc(N2CCNCC2=O)c1 16944282 132183480 /nfs/dbraw/zinc/18/34/80/132183480.db2.gz MUYAYGHCSVPTIE-UHFFFAOYSA-N 0 0 190.246 0.931 10 0 ACAERN CN1N=CNc2cncnc21 17289544 132183533 /nfs/dbraw/zinc/18/35/33/132183533.db2.gz PLPYAAFHJOWBBY-UHFFFAOYSA-N 0 0 149.157 0.282 10 0 ACAERN [O-]C1=[NH+]N(c2cccc(F)n2)CCN1 13759082 132183614 /nfs/dbraw/zinc/18/36/14/132183614.db2.gz XQEXQJSDUNVPHD-UHFFFAOYSA-N 0 0 196.185 0.255 10 0 ACAERN Cc1ccccc1N1CCNCC1=O 16944277 132184025 /nfs/dbraw/zinc/18/40/25/132184025.db2.gz JIVAIAVOPGOQMG-UHFFFAOYSA-N 0 0 190.246 0.931 10 0 ACAERN Nc1ccc2c(c1)OCCN2CCO 19761198 132184587 /nfs/dbraw/zinc/18/45/87/132184587.db2.gz YHFHGYITQFWCOF-UHFFFAOYSA-N 0 0 194.234 0.460 10 0 ACAERN CN1C(=O)COc2ccc(C=O)cc21 19760211 132184598 /nfs/dbraw/zinc/18/45/98/132184598.db2.gz SIDUAAXNWARCHV-UHFFFAOYSA-N 0 0 191.186 0.854 10 0 ACAERN Nc1ccc2c(c1)N(CCO)CCO2 19761176 132184755 /nfs/dbraw/zinc/18/47/55/132184755.db2.gz RCVDWMYJNWESQJ-UHFFFAOYSA-N 0 0 194.234 0.460 10 0 ACAERN C[C@@H]1CN(c2ccc(N)nc2)CCO1 19868142 132184884 /nfs/dbraw/zinc/18/48/84/132184884.db2.gz MSZVHIYTWWWYSY-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN C[C@H]1CN(c2ccc(N)nc2)CCO1 19868144 132185013 /nfs/dbraw/zinc/18/50/13/132185013.db2.gz MSZVHIYTWWWYSY-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN O=C1NCCN(c2cccnc2)N1 25964749 132185496 /nfs/dbraw/zinc/18/54/96/132185496.db2.gz STPWRBQEZQQXKR-UHFFFAOYSA-N 0 0 178.195 0.116 10 0 ACAERN C[C@H]1CN(c2ncccc2N)CCO1 21958628 132185522 /nfs/dbraw/zinc/18/55/22/132185522.db2.gz VKFROXSILAWBPO-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN C[C@@H]1CN(c2ncccc2N)CCO1 21958624 132185563 /nfs/dbraw/zinc/18/55/63/132185563.db2.gz VKFROXSILAWBPO-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN c1cnnc(N2CCOCC2)c1 21303433 132185583 /nfs/dbraw/zinc/18/55/83/132185583.db2.gz WLDKNDQFNZDHEA-UHFFFAOYSA-N 0 0 165.196 0.313 10 0 ACAERN C[C@H]1CN(c2ccc(N)cn2)CCO1 21968146 132185638 /nfs/dbraw/zinc/18/56/38/132185638.db2.gz QTBZPKQWJHQJFD-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN O=c1cc(O)nc(N2CCCCC2)[nH]1 22126806 132185699 /nfs/dbraw/zinc/18/56/99/132185699.db2.gz AIXZHMYCGSZIQK-UHFFFAOYSA-N 0 0 195.222 0.466 10 0 ACAERN CN1CCNc2ncncc21 20974988 132185760 /nfs/dbraw/zinc/18/57/60/132185760.db2.gz UAKWCGJJYFAPSS-UHFFFAOYSA-N 0 0 150.185 0.338 10 0 ACAERN CN1CCOc2cccnc21 20975106 132185778 /nfs/dbraw/zinc/18/57/78/132185778.db2.gz JMTMTXXQYZJZCG-UHFFFAOYSA-N 0 0 150.181 0.910 10 0 ACAERN C[C@@H]1CN(c2ccc(N)cn2)CCO1 21968141 132185791 /nfs/dbraw/zinc/18/57/91/132185791.db2.gz QTBZPKQWJHQJFD-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN CN1CCOc2nnccc21 20975017 132186064 /nfs/dbraw/zinc/18/60/64/132186064.db2.gz ZRDCGXLGYHTOJK-UHFFFAOYSA-N 0 0 151.169 0.305 10 0 ACAERN C[C@H]1CN(c2cnncn2)C[C@H](C)O1 26472084 132186455 /nfs/dbraw/zinc/18/64/55/132186455.db2.gz SDBLDNDUXGDNOG-YUMQZZPRSA-N 0 0 194.238 0.485 10 0 ACAERN O=Cc1ccc(N2CCOCC2)nn1 33419748 132186460 /nfs/dbraw/zinc/18/64/60/132186460.db2.gz SIJMREMPOFZAAV-UHFFFAOYSA-N 0 0 193.206 0.126 10 0 ACAERN C[C@@H]1CN(c2cnncn2)C[C@@H](C)O1 26472066 132186646 /nfs/dbraw/zinc/18/66/46/132186646.db2.gz SDBLDNDUXGDNOG-HTQZYQBOSA-N 0 0 194.238 0.485 10 0 ACAERN CN1C(=O)COc2cc(N)c(N)cc21 196135310 132186723 /nfs/dbraw/zinc/18/67/23/132186723.db2.gz RAQZNINOKXZDFY-UHFFFAOYSA-N 0 0 193.206 0.206 10 0 ACAERN O=C1CC[C@H](O)N(c2ccccc2)N1 28766337 132186748 /nfs/dbraw/zinc/18/67/48/132186748.db2.gz XUUMYLFQPFPEKD-JTQLQIEISA-N 0 0 192.218 0.636 10 0 ACAERN C[C@H]1CN(c2cnncn2)C[C@@H](C)O1 26472073 132186799 /nfs/dbraw/zinc/18/67/99/132186799.db2.gz SDBLDNDUXGDNOG-OCAPTIKFSA-N 0 0 194.238 0.485 10 0 ACAERN O=C1CC[C@@H](O)N(c2ccccc2)N1 28766335 132186832 /nfs/dbraw/zinc/18/68/32/132186832.db2.gz XUUMYLFQPFPEKD-SNVBAGLBSA-N 0 0 192.218 0.636 10 0 ACAERN c1nncc(N2CCCCC2)n1 26472058 132186918 /nfs/dbraw/zinc/18/69/18/132186918.db2.gz FXMTZPIDNQIPJU-UHFFFAOYSA-N 0 0 164.212 0.862 10 0 ACAERN O=C1NCCN(c2cccc(O)c2)N1 27307635 132187083 /nfs/dbraw/zinc/18/70/83/132187083.db2.gz JYKAPYQICZCDQM-UHFFFAOYSA-N 0 0 193.206 0.426 10 0 ACAERN C[C@@H]1COCCN1c1ncccc1N 35774408 132187515 /nfs/dbraw/zinc/18/75/15/132187515.db2.gz DDYNMSVZBIMMCZ-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN CN1C[C@H](CO)Oc2ccccc21 34479607 132187809 /nfs/dbraw/zinc/18/78/09/132187809.db2.gz JXHXGRFRNVQDJK-MRVPVSSYSA-N 0 0 179.219 0.876 10 0 ACAERN O=C1CCc2ccccc2N1CCO 35650052 132187878 /nfs/dbraw/zinc/18/78/78/132187878.db2.gz YEZCXUSENFZWJO-UHFFFAOYSA-N 0 0 191.230 0.958 10 0 ACAERN Nc1ccc(N2CCC[C@@H](O)C2)cn1 35612353 132187923 /nfs/dbraw/zinc/18/79/23/132187923.db2.gz DOKMRESICMIUFH-SECBINFHSA-N 0 0 193.250 0.625 10 0 ACAERN Nc1ccc(N2CCC[C@H](O)C2)cn1 35612350 132187995 /nfs/dbraw/zinc/18/79/95/132187995.db2.gz DOKMRESICMIUFH-VIFPVBQESA-N 0 0 193.250 0.625 10 0 ACAERN C[C@@H]1COCCN1c1ccc(N)nc1 35774382 132188057 /nfs/dbraw/zinc/18/80/57/132188057.db2.gz IQUGNNDVJSMDAA-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN CN1CCN(c2ccccc2)C(=O)C1 34550130 132188140 /nfs/dbraw/zinc/18/81/40/132188140.db2.gz PZNQMJBVNDWXDY-UHFFFAOYSA-N 0 0 190.246 0.965 10 0 ACAERN C[C@H]1COCCN1c1ccc(N)cn1 35774435 132188463 /nfs/dbraw/zinc/18/84/63/132188463.db2.gz VRDCCFCIXPUKBF-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN Cc1cc(N)cnc1N1CCOCC1 36241590 132188530 /nfs/dbraw/zinc/18/85/30/132188530.db2.gz IBRXMTBOPCSWAF-UHFFFAOYSA-N 0 0 193.250 0.809 10 0 ACAERN C[C@H]1COCCN1c1ncccc1N 35774411 132188649 /nfs/dbraw/zinc/18/86/49/132188649.db2.gz DDYNMSVZBIMMCZ-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN Cc1ccc(N2CCN3CC2C3)cn1 36459264 132188678 /nfs/dbraw/zinc/18/86/78/132188678.db2.gz HNCPYGCFYUQUBE-UHFFFAOYSA-N 0 0 189.262 0.894 10 0 ACAERN NNc1ccc(N2CCOCC2)nc1 36221564 132188728 /nfs/dbraw/zinc/18/87/28/132188728.db2.gz CAOLYNIODPTWBZ-UHFFFAOYSA-N 0 0 194.238 0.204 10 0 ACAERN Nc1cccc(N2CCNC(=O)C2)c1 36720266 132188733 /nfs/dbraw/zinc/18/87/33/132188733.db2.gz JMTGBQBLCQMVJH-UHFFFAOYSA-N 0 0 191.234 0.205 10 0 ACAERN C[C@@H]1COCCN1c1ccc(N)cn1 35774432 132188836 /nfs/dbraw/zinc/18/88/36/132188836.db2.gz VRDCCFCIXPUKBF-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN CN1CCn2ccc3ncnc1c32 38583261 132189209 /nfs/dbraw/zinc/18/92/09/132189209.db2.gz ZCMKRQMBAPAEJI-UHFFFAOYSA-N 0 0 174.207 0.881 10 0 ACAERN CN1CCC(=O)c2cncnc21 39081848 132189502 /nfs/dbraw/zinc/18/95/02/132189502.db2.gz ODZLHQQRFSXPQI-UHFFFAOYSA-N 0 0 163.180 0.499 10 0 ACAERN CN1Cc2nnnn2-c2ccccc21 39115269 132189507 /nfs/dbraw/zinc/18/95/07/132189507.db2.gz VJXDMNNLLZYTRN-UHFFFAOYSA-N 0 0 187.206 0.612 10 0 ACAERN c1ccc(N2CCN3CC2C3)nc1 38671661 132189636 /nfs/dbraw/zinc/18/96/36/132189636.db2.gz RXURLQMTLGELBL-UHFFFAOYSA-N 0 0 175.235 0.586 10 0 ACAERN c1cc(N2CCOCC2)ncn1 39082115 132189641 /nfs/dbraw/zinc/18/96/41/132189641.db2.gz WXOCMZMQYVOHCM-UHFFFAOYSA-N 0 0 165.196 0.313 10 0 ACAERN C[C@@H]1CN(c2ncccn2)C[C@@H](C)[NH2+]1 39648564 132189977 /nfs/dbraw/zinc/18/99/77/132189977.db2.gz UZNRWNAFZKBCMS-RKDXNWHRSA-N 0 0 192.266 0.663 10 0 ACAERN NN1C(=O)CCc2ccccc21 39643843 132190005 /nfs/dbraw/zinc/19/00/05/132190005.db2.gz SGGADOMMOOORTD-UHFFFAOYSA-N 0 0 162.192 0.840 10 0 ACAERN C[C@H]1CN(c2ncccn2)C[C@H](C)[NH2+]1 39648563 132190087 /nfs/dbraw/zinc/19/00/87/132190087.db2.gz UZNRWNAFZKBCMS-IUCAKERBSA-N 0 0 192.266 0.663 10 0 ACAERN CN1C[C@H](C(N)=O)Oc2ccccc21 39306678 132190235 /nfs/dbraw/zinc/19/02/35/132190235.db2.gz ANHAAZXHYQZULD-SECBINFHSA-N 0 0 192.218 0.369 10 0 ACAERN CN1C[C@@H](C(N)=O)Oc2ccccc21 39306680 132190332 /nfs/dbraw/zinc/19/03/32/132190332.db2.gz ANHAAZXHYQZULD-VIFPVBQESA-N 0 0 192.218 0.369 10 0 ACAERN C[C@H]1COCCN1c1ncc(N)cn1 40455704 132190504 /nfs/dbraw/zinc/19/05/04/132190504.db2.gz SZMGFROEAHSLCR-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN Nc1cnc(N2CCSCC2)nc1 40455192 132190582 /nfs/dbraw/zinc/19/05/82/132190582.db2.gz GIGAETYFHHHNJO-UHFFFAOYSA-N 0 0 196.279 0.612 10 0 ACAERN C[C@@H]1COCCN1c1ncc(N)cn1 40455702 132190746 /nfs/dbraw/zinc/19/07/46/132190746.db2.gz SZMGFROEAHSLCR-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@H]1CN(c2ncc(N)cn2)CCO1 40455074 132190784 /nfs/dbraw/zinc/19/07/84/132190784.db2.gz CPIPSRQBEJTFLY-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN Nc1cnc(N2CCC[C@@H](O)C2)nc1 40455667 132190817 /nfs/dbraw/zinc/19/08/17/132190817.db2.gz XWZFKEHMQIUICB-MRVPVSSYSA-N 0 0 194.238 0.020 10 0 ACAERN Nc1c(N2CCCCC2)nc[nH]c1=O 40724878 132190875 /nfs/dbraw/zinc/19/08/75/132190875.db2.gz LOBPWSSSQYXUAZ-UHFFFAOYSA-N 0 0 194.238 0.342 10 0 ACAERN O=CN1CCN(C=O)c2ccccc21 39644125 132191241 /nfs/dbraw/zinc/19/12/41/132191241.db2.gz SOHAPUWBPAVEIY-UHFFFAOYSA-N 0 0 190.202 0.626 10 0 ACAERN O=c1cccc(N2CCOCC2)[nH]1 39223845 132191323 /nfs/dbraw/zinc/19/13/23/132191323.db2.gz XVIHVBIYPQUBDY-UHFFFAOYSA-N 0 0 180.207 0.212 10 0 ACAERN Cc1ccc2c(n1)NC(=O)CN2C 39114030 132191365 /nfs/dbraw/zinc/19/13/65/132191365.db2.gz ULIRNLABVGLNEB-UHFFFAOYSA-N 0 0 177.207 0.778 10 0 ACAERN CN1CC(=O)Nc2cc(C=O)ccc21 39115385 132191428 /nfs/dbraw/zinc/19/14/28/132191428.db2.gz OKGPBINMYLAZTM-UHFFFAOYSA-N 0 0 190.202 0.887 10 0 ACAERN OCN1CCN(c2ccccc2)CC1 44547941 132191440 /nfs/dbraw/zinc/19/14/40/132191440.db2.gz OQTSTJAREXSOEO-UHFFFAOYSA-N 0 0 192.262 0.758 10 0 ACAERN CNc1ccc(N2CCOCC2)nn1 39206926 132191484 /nfs/dbraw/zinc/19/14/84/132191484.db2.gz BXQYLEKFTGOWFL-UHFFFAOYSA-N 0 0 194.238 0.355 10 0 ACAERN O=C1CNc2cccc3c2N1CCO3 49806559 132191963 /nfs/dbraw/zinc/19/19/63/132191963.db2.gz NLGAAHZGMSVEBZ-UHFFFAOYSA-N 0 0 190.202 0.838 10 0 ACAERN CNc1ccnc(N2CCOCC2)n1 50852742 132192062 /nfs/dbraw/zinc/19/20/62/132192062.db2.gz CMLRLXPIZWXCKN-UHFFFAOYSA-N 0 0 194.238 0.355 10 0 ACAERN NN=c1cc[nH]c(N2CCCCC2)n1 51153555 132192096 /nfs/dbraw/zinc/19/20/96/132192096.db2.gz JRXMCXJAZXUSED-UHFFFAOYSA-N 0 0 193.254 0.753 10 0 ACAERN CN1CCN(c2ccccc2)CC1=O 95934745 132193279 /nfs/dbraw/zinc/19/32/79/132193279.db2.gz QRYKGGBBSDRAHC-UHFFFAOYSA-N 0 0 190.246 0.965 10 0 ACAERN CNc1nccc(N2CCOCC2)n1 58826491 132193381 /nfs/dbraw/zinc/19/33/81/132193381.db2.gz RQOCYZSHQNMQCI-UHFFFAOYSA-N 0 0 194.238 0.355 10 0 ACAERN O=C1CNc2ccccc2N1CCO 57927401 132193487 /nfs/dbraw/zinc/19/34/87/132193487.db2.gz MALDHVDCXFYKMX-UHFFFAOYSA-N 0 0 192.218 0.437 10 0 ACAERN Cn1cccc(C(=O)NC2CC2)c1=O 74705892 133419940 /nfs/dbraw/zinc/41/99/40/133419940.db2.gz RRIXTGWXQXDUDP-UHFFFAOYSA-N 0 0 192.218 0.278 10 0 ACAERN CNC(=O)N1CC[C@@H](C)[C@@H](OC)C1 220956919 133422505 /nfs/dbraw/zinc/42/25/05/133422505.db2.gz GHAPVWRRPWAZAS-SFYZADRCSA-N 0 0 186.255 0.683 10 0 ACAERN COC(C)(C)C(=O)N[C@@H]1C[C@H]1C 224050709 133422573 /nfs/dbraw/zinc/42/25/73/133422573.db2.gz ULAJSIZAQNQXNM-RNFRBKRXSA-N 0 0 171.240 0.936 10 0 ACAERN NS(=O)(=O)NCCC1=CCCC1 229180777 133423386 /nfs/dbraw/zinc/42/33/86/133423386.db2.gz XDTVDXWVUQIRKY-UHFFFAOYSA-N 0 0 190.268 0.280 10 0 ACAERN COCCC(=O)N1CCC(=O)[C@@H](C)C1 229496213 133423548 /nfs/dbraw/zinc/42/35/48/133423548.db2.gz YTCDMPNAAJMVRU-QMMMGPOBSA-N 0 0 199.250 0.460 10 0 ACAERN CCOc1nc(C)cc(N)n1 25491687 136407860 /nfs/dbraw/zinc/40/78/60/136407860.db2.gz IMCPRQGEQMLMIR-UHFFFAOYSA-N 0 0 153.185 0.766 10 0 ACAERN Nn1cc2ccccc2n1 33834872 136408096 /nfs/dbraw/zinc/40/80/96/136408096.db2.gz CCBYKULDFQDEAC-UHFFFAOYSA-N 0 0 133.154 0.750 10 0 ACAERN C[C@@]1([NH3+])CCC[C@H]1C(=O)[O-] 41701789 136408682 /nfs/dbraw/zinc/40/86/82/136408682.db2.gz CHGRKLOXTORQLJ-CAHLUQPWSA-N 0 0 143.186 0.589 10 0 ACAERN OCc1nccc(C2CC2)n1 66309393 136408920 /nfs/dbraw/zinc/40/89/20/136408920.db2.gz FTBBZLUMPPVSOT-UHFFFAOYSA-N 0 0 150.181 0.846 10 0 ACAERN CO/C=C/CO 80881907 136409842 /nfs/dbraw/zinc/40/98/42/136409842.db2.gz DVVZSEJRZIFWCI-DUXPYHPUSA-N 0 0 88.106 0.139 10 0 ACAERN Cn1cc(C(=O)OC(C)(C)C)c(N)n1 116592994 136413222 /nfs/dbraw/zinc/41/32/22/136413222.db2.gz NSCLFDRZPCFDPO-UHFFFAOYSA-N 0 0 197.238 0.958 10 0 ACAERN CCNC(=O)N1CC[C@H](O)C1(C)C 170281850 136416315 /nfs/dbraw/zinc/41/63/15/136416315.db2.gz DKFAPQXVEDVAIJ-ZETCQYMHSA-N 0 0 186.255 0.561 10 0 ACAERN COC(C)(C)C(=O)Nc1cnn(C)c1 224038670 136417056 /nfs/dbraw/zinc/41/70/56/136417056.db2.gz OPBQVFKBGZRNQL-UHFFFAOYSA-N 0 0 197.238 0.784 10 0 ACAERN C[C@@H]1CCC[C@H]1C(=O)N(C)CCO 230169719 136417605 /nfs/dbraw/zinc/41/76/05/136417605.db2.gz HACWOVPZOIHDSW-RKDXNWHRSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@@H]1CCC[C@H]1C(=O)NCCO 230169182 136417642 /nfs/dbraw/zinc/41/76/42/136417642.db2.gz CXSVFYKRHIGUNA-HTQZYQBOSA-N 0 0 171.240 0.531 10 0 ACAERN CC1=CC(=O)N(c2ccn(C)n2)C1=O 81954 342925869 /nfs/dbraw/zinc/92/58/69/342925869.db2.gz UPWIXROBQHXMSV-UHFFFAOYSA-N 0 0 191.190 0.240 10 0 ACAERN C[C@H]([NH2+][C@H]1CCCC[C@H]1O)C(=O)[O-] 222103 342931666 /nfs/dbraw/zinc/93/16/66/342931666.db2.gz HRKKHSBAVAHUNT-BIIVOSGPSA-N 0 0 187.239 0.353 10 0 ACAERN c1cc(N2CCOCC2)cnn1 337145 342934367 /nfs/dbraw/zinc/93/43/67/342934367.db2.gz YLMZRGGUWHICQX-UHFFFAOYSA-N 0 0 165.196 0.313 10 0 ACAERN Cc1ccccc1C(=O)NCO 1506857 342946209 /nfs/dbraw/zinc/94/62/09/342946209.db2.gz VCXGBOJTZZDXNI-UHFFFAOYSA-N 0 0 165.192 0.675 10 0 ACAERN CC(CO)(CO)Oc1ccccc1 1509982 342946212 /nfs/dbraw/zinc/94/62/12/342946212.db2.gz WZGSDPDMUUNVPS-UHFFFAOYSA-N 0 0 182.219 0.809 10 0 ACAERN CNS(=O)(=O)Oc1ccccc1 1537097 342946630 /nfs/dbraw/zinc/94/66/30/342946630.db2.gz NOKCAJYZBDRVTR-UHFFFAOYSA-N 0 0 187.220 0.530 10 0 ACAERN CCOC(=S)SCC(N)=O 1558401 342947018 /nfs/dbraw/zinc/94/70/18/342947018.db2.gz IWSQTMQUSQISET-UHFFFAOYSA-N 0 0 179.266 0.526 10 0 ACAERN CN(C)c1ccc([C@@H](O)C(N)=O)cc1 1564446 342947918 /nfs/dbraw/zinc/94/79/18/342947918.db2.gz XYVYMYDLRXSPJP-SECBINFHSA-N 0 0 194.234 0.271 10 0 ACAERN CN(N)c1ncnc(Cl)c1N 1665508 342955218 /nfs/dbraw/zinc/95/52/18/342955218.db2.gz CZZATZLACVGGFP-UHFFFAOYSA-N 0 0 173.607 0.022 10 0 ACAERN [O-][n+]1cnc2ccccc2c1 1674141 342956767 /nfs/dbraw/zinc/95/67/67/342956767.db2.gz KVBZGDNWBRCXHF-UHFFFAOYSA-N 0 0 146.149 0.868 10 0 ACAERN OCC/C=C/CCCO 1756698 342963796 /nfs/dbraw/zinc/96/37/96/342963796.db2.gz DOOJAFNLRWSMQE-OWOJBTEDSA-N 0 0 130.187 0.698 10 0 ACAERN COC1CC1 1846555 342964993 /nfs/dbraw/zinc/96/49/93/342964993.db2.gz ZUVAACFIEPYYOP-UHFFFAOYSA-N 0 0 72.107 0.795 10 0 ACAERN C[C@H](Cl)c1nc(N)nc(N)n1 2011088 342966489 /nfs/dbraw/zinc/96/64/89/342966489.db2.gz SYELNZHCXRAHPP-REOHCLBHSA-N 0 0 173.607 0.336 10 0 ACAERN CC(C)Cc1nc(N)nc(N)n1 2011209 342966494 /nfs/dbraw/zinc/96/64/94/342966494.db2.gz HHHIPBOXROPCSR-UHFFFAOYSA-N 0 0 167.216 0.235 10 0 ACAERN C[C@H]1OC[C@@H](C[NH+](C)C)O1 2015671 342966880 /nfs/dbraw/zinc/96/68/80/342966880.db2.gz KHUCQBZVGWVHNJ-NKWVEPMBSA-N 0 0 145.202 0.309 10 0 ACAERN Cc1cc(NC(N)=S)on1 2538961 342975448 /nfs/dbraw/zinc/97/54/48/342975448.db2.gz CSGZIIVTUQEKET-UHFFFAOYSA-N 0 0 157.198 0.639 10 0 ACAERN CCc1nn(C)c2c1CCN2 3707644 342983689 /nfs/dbraw/zinc/98/36/89/342983689.db2.gz LLSKVVPZCKTAPT-UHFFFAOYSA-N 0 0 151.213 0.951 10 0 ACAERN CN1CCC[C@@]1(O)c1cccnc1 3869622 342985460 /nfs/dbraw/zinc/98/54/60/342985460.db2.gz BOQRPPFUUSHFGW-SNVBAGLBSA-N 0 0 178.235 0.952 10 0 endogenous,in-man ACAERN CC1(C)[C@@H]2CC[C@H]1[C@H](O)[C@@H]2O 4336406 342990379 /nfs/dbraw/zinc/99/03/79/342990379.db2.gz UCENJJFYQVQXCV-KVFPUHGPSA-N 0 0 156.225 0.774 10 0 ACAERN CC1(C)[NH2+]CS[C@H]1C(=O)[O-] 4336711 342990380 /nfs/dbraw/zinc/99/03/80/342990380.db2.gz UPFRTOCROBCFNN-BYPYZUCNSA-N 0 0 161.226 0.512 10 0 ACAERN CC1(C)[C@@H]2CC[C@H]1[C@@H](O)[C@H]2O 4336405 342990406 /nfs/dbraw/zinc/99/04/06/342990406.db2.gz UCENJJFYQVQXCV-SOSBWXJGSA-N 0 0 156.225 0.774 10 0 ACAERN Cc1cc(NC(=O)CCCO)n[nH]1 4302470 342990436 /nfs/dbraw/zinc/99/04/36/342990436.db2.gz ZDLATPSYZRPXTL-UHFFFAOYSA-N 0 0 183.211 0.429 10 0 ACAERN O=CNCCc1nc2ccccc2[nH]1 3881201 342985814 /nfs/dbraw/zinc/98/58/14/342985814.db2.gz JZRPIAUYNXCOMW-UHFFFAOYSA-N 0 0 189.218 0.851 10 0 ACAERN CO[C@@]1(C)OC(=O)C(C)(C)O1 4776276 342995449 /nfs/dbraw/zinc/99/54/49/342995449.db2.gz IZSBTDRUDBFTKR-ZETCQYMHSA-N 0 0 160.169 0.659 10 0 ACAERN O=C1COC(=O)[C@H]1Cc1ccccc1 4782915 342995454 /nfs/dbraw/zinc/99/54/54/342995454.db2.gz VHZXIZCTSXDLJY-VIFPVBQESA-N 0 0 190.198 0.971 10 0 ACAERN CC(C)NC(=O)NO 4809415 342996157 /nfs/dbraw/zinc/99/61/57/342996157.db2.gz UFONIIMWDPYKDX-UHFFFAOYSA-N 0 0 118.136 0.083 10 0 ACAERN O=C1CCC(=O)[C@@H]2CC[C@H]12 5134575 342999170 /nfs/dbraw/zinc/99/91/70/342999170.db2.gz DNCBRYMBFCQCBP-OLQVQODUSA-N 0 0 138.166 0.945 10 0 ACAERN CC(C)N1C(=O)N[C@H](C)C1=O 5462512 343003470 /nfs/dbraw/zinc/00/34/70/343003470.db2.gz AAHSQOJZLRSWKA-RXMQYKEDSA-N 0 0 156.185 0.335 10 0 ACAERN CC(=O)Nc1c(C)nc(C)[nH]c1=O 5490299 343003477 /nfs/dbraw/zinc/00/34/77/343003477.db2.gz GNXOROQIJDYHCO-UHFFFAOYSA-N 0 0 181.195 0.345 10 0 ACAERN C[C@H]1NC(=O)N(C(C)(C)C)C1=O 5462548 343003502 /nfs/dbraw/zinc/00/35/02/343003502.db2.gz OHQOFQAHYXHAGR-RXMQYKEDSA-N 0 0 170.212 0.725 10 0 ACAERN CC1(C)OC(=N)C=C1OCCO 5499320 343003888 /nfs/dbraw/zinc/00/38/88/343003888.db2.gz IRHWQQMBDVIECM-UHFFFAOYSA-N 0 0 171.196 0.665 10 0 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/nfs/dbraw/zinc/00/84/95/343008495.db2.gz CUBVDBSVGQEYCB-UHFFFAOYSA-N 0 0 130.187 0.795 10 0 ACAERN CC[C@H](O)CC[C@@H](C)O 5922923 343009491 /nfs/dbraw/zinc/00/94/91/343009491.db2.gz XTVHTJKQKUOEQA-RQJHMYQMSA-N 0 0 132.203 0.918 10 0 ACAERN NC1=C(N=O)N[C@H](c2ccco2)N1O 5997452 343011134 /nfs/dbraw/zinc/01/11/34/343011134.db2.gz YACFWVXYRPKGMY-ZETCQYMHSA-N 0 0 196.166 0.424 10 0 ACAERN COc1cc(C[C@H](O)CO)ccc1O 5999091 343011147 /nfs/dbraw/zinc/01/11/47/343011147.db2.gz QGFJORGLNPWXMK-QMMMGPOBSA-N 0 0 198.218 0.297 10 0 endogenous,in-man ACAERN COC(=O)[C@@H]1CCC[C@H]1C(=O)OC 5997253 343011160 /nfs/dbraw/zinc/01/11/60/343011160.db2.gz XFLSEYYPOYRKKC-RNFRBKRXSA-N 0 0 186.207 0.749 10 0 ACAERN CN1C(=O)C[C@H]2CCCN2C1=O 6001605 343011164 /nfs/dbraw/zinc/01/11/64/343011164.db2.gz UZHWLELZRGGRGV-ZCFIWIBFSA-N 0 0 168.196 0.433 10 0 ACAERN COc1cc(C[C@@H](O)CO)ccc1O 5999105 343011172 /nfs/dbraw/zinc/01/11/72/343011172.db2.gz QGFJORGLNPWXMK-MRVPVSSYSA-N 0 0 198.218 0.297 10 0 endogenous,in-man 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/nfs/dbraw/zinc/09/98/06/343099806.db2.gz IADSLMKKPWETFK-WWLRPLJCSA-N 0 0 91.541 0.844 10 0 ACAERN O=C1C=C(N2CCCC2)CN1 32191492 343100646 /nfs/dbraw/zinc/10/06/46/343100646.db2.gz MFTBNFKIZLZXJP-UHFFFAOYSA-N 0 0 152.197 0.096 10 0 ACAERN Cc1ccc2nc(N)nc(N)c2n1 32220174 343101141 /nfs/dbraw/zinc/10/11/41/343101141.db2.gz KWSKLIPMPQVKNI-UHFFFAOYSA-N 0 0 175.195 0.498 10 0 ACAERN Cc1sccc1S(N)(=O)=O 32251504 343101806 /nfs/dbraw/zinc/10/18/06/343101806.db2.gz LGMRAWBDTLVHCS-UHFFFAOYSA-N 0 0 177.250 0.704 10 0 ACAERN CCc1nnc2sc([C@H](C)N)nn12 32009551 343097190 /nfs/dbraw/zinc/09/71/90/343097190.db2.gz RWTYDWQQYGUPRH-BYPYZUCNSA-N 0 0 197.267 0.768 10 0 ACAERN Cc1ccc([C@H]2NC(=O)NC2=O)o1 32135079 343097605 /nfs/dbraw/zinc/09/76/05/343097605.db2.gz JQHPXJDRNZLETG-ZCFIWIBFSA-N 0 0 180.163 0.469 10 0 ACAERN CC[C@H](C)[C@H]1NC(=O)C(C)(C)NC1=O 33807367 343106559 /nfs/dbraw/zinc/10/65/59/343106559.db2.gz GHONRHVWRNHNII-NKWVEPMBSA-N 0 0 198.266 0.426 10 0 ACAERN O=CNc1n[nH]cc1Br 33947368 343108125 /nfs/dbraw/zinc/10/81/25/343108125.db2.gz VSSWXUYHLPLPSO-UHFFFAOYSA-N 0 0 190.000 0.741 10 0 ACAERN C[C@@H](C1CCC1)[C@@H]([NH3+])C(=O)[O-] 34027352 343108730 /nfs/dbraw/zinc/10/87/30/343108730.db2.gz HTURJJXVLSCXCD-CAHLUQPWSA-N 0 0 157.213 0.835 10 0 ACAERN Cc1cc2c(=O)[nH]ncn2n1 32919188 343103917 /nfs/dbraw/zinc/10/39/17/343103917.db2.gz VEOLABRMOLPCOA-UHFFFAOYSA-N 0 0 150.141 0.138 10 0 ACAERN CN(C)c1ccc2nc(CO)cn2n1 33359449 343104260 /nfs/dbraw/zinc/10/42/60/343104260.db2.gz OTHISTMVRZNMAT-UHFFFAOYSA-N 0 0 192.222 0.288 10 0 ACAERN CC[C@@H](OC)OC(C)=O 33650004 343106363 /nfs/dbraw/zinc/10/63/63/343106363.db2.gz ZAXXZBQODQDCOW-LURJTMIESA-N 0 0 132.159 0.932 10 0 ACAERN CCCN1CC(=O)CC1=O 34089401 343110321 /nfs/dbraw/zinc/11/03/21/343110321.db2.gz FOSJOOJRBLPLLS-UHFFFAOYSA-N 0 0 141.170 0.198 10 0 ACAERN CCOC(=O)/C=C/OC 34091778 343110332 /nfs/dbraw/zinc/11/03/32/343110332.db2.gz UNONUCVWBGLFIO-SNAWJCMRSA-N 0 0 130.143 0.710 10 0 ACAERN CCn1c(O)cc(C)cc1=O 34112214 343110879 /nfs/dbraw/zinc/11/08/79/343110879.db2.gz RWBLSVPYDPODTR-UHFFFAOYSA-N 0 0 153.181 0.882 10 0 ACAERN NC(=O)c1c(C(F)(F)F)noc1N 34129118 343111372 /nfs/dbraw/zinc/11/13/72/343111372.db2.gz MQEYYHAUSPSDME-UHFFFAOYSA-N 0 0 195.100 0.375 10 0 ACAERN CC(C)OC(=O)C[C@H](C)O 34172559 343112402 /nfs/dbraw/zinc/11/24/02/343112402.db2.gz OHQCTLBHQBPXLU-LURJTMIESA-N 0 0 146.186 0.709 10 0 ACAERN COC(=O)N1CCC1 34245874 343114420 /nfs/dbraw/zinc/11/44/20/343114420.db2.gz PCLIUMMFWRGXRK-UHFFFAOYSA-N 0 0 115.132 0.459 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@@H]1C 34263201 343114882 /nfs/dbraw/zinc/11/48/82/343114882.db2.gz UUYMZYHYRDJOKI-RITPCOANSA-N 0 0 127.187 0.777 10 0 ACAERN C[C@H]1CC(O)C[C@H](C)C1O 34260023 343114909 /nfs/dbraw/zinc/11/49/09/343114909.db2.gz HJMSSELHASGURL-LHZZQDSXSA-N 0 0 144.214 0.774 10 0 ACAERN C[C@@H]1CCC(=O)[C@H]2O[C@H]21 34060350 343109266 /nfs/dbraw/zinc/10/92/66/343109266.db2.gz KZODWJACJVANBH-PRMYIZFSSA-N 0 0 126.155 0.753 10 0 ACAERN CCOC(=O)/C=C/[C@@H](C)O 34060427 343109333 /nfs/dbraw/zinc/10/93/33/343109333.db2.gz BYUMVCVGSDWCIG-BMMSZFGTSA-N 0 0 144.170 0.487 10 0 ACAERN C[C@H]1C[C@H]2COCCN2C1=O 34060502 343109334 /nfs/dbraw/zinc/10/93/34/343109334.db2.gz PJVADNXBKVWEQP-BQBZGAKWSA-N 0 0 155.197 0.254 10 0 ACAERN CC(C)(C)Nc1n[nH]c(N)n1 34317369 343116399 /nfs/dbraw/zinc/11/63/99/343116399.db2.gz VRJUTQHLZVZHDW-UHFFFAOYSA-N 0 0 155.205 0.597 10 0 ACAERN C=COC(=O)COC 34316765 343116408 /nfs/dbraw/zinc/11/64/08/343116408.db2.gz AFIQVBFAKUPHOA-UHFFFAOYSA-N 0 0 116.116 0.320 10 0 ACAERN CCOC(CNC(C)=O)OCC 34317625 343116417 /nfs/dbraw/zinc/11/64/17/343116417.db2.gz GZDYCKLIQUPOIR-UHFFFAOYSA-N 0 0 175.228 0.522 10 0 ACAERN CC(C)Nc1n[nH]c(N)n1 34317368 343116424 /nfs/dbraw/zinc/11/64/24/343116424.db2.gz SFARUGHDNUPASU-UHFFFAOYSA-N 0 0 141.178 0.207 10 0 ACAERN COc1ccc(N)c(O)c1C(N)=O 34334079 343116720 /nfs/dbraw/zinc/11/67/20/343116720.db2.gz NLLKNOUNRYXNIA-UHFFFAOYSA-N 0 0 182.179 0.082 10 0 ACAERN Cc1nn(C(C)C)c(N)c1N 34333809 343116757 /nfs/dbraw/zinc/11/67/57/343116757.db2.gz CGTQMHXEGLHVFE-UHFFFAOYSA-N 0 0 154.217 0.937 10 0 ACAERN Cc1c(O)nc([C@H]2C[C@@H]2C)[nH]c1=O 34370996 343117947 /nfs/dbraw/zinc/11/79/47/343117947.db2.gz AIIGKLHDTFOTOJ-NJGYIYPDSA-N 0 0 180.207 0.907 10 0 ACAERN CON(C)C(=O)[C@@H](C)[C@H](O)C(C)C 34414470 343118862 /nfs/dbraw/zinc/11/88/62/343118862.db2.gz BZJNYPDNPLOHKU-JGVFFNPUSA-N 0 0 189.255 0.659 10 0 ACAERN CCCC(=O)[C@@H](N)C(=O)OCC 34428161 343118870 /nfs/dbraw/zinc/11/88/70/343118870.db2.gz NRNXZCJZBFNVOL-SSDOTTSWSA-N 0 0 173.212 0.246 10 0 ACAERN COc1nccn2c(=O)ccnc12 34446247 343119382 /nfs/dbraw/zinc/11/93/82/343119382.db2.gz UVXAUDUUWGTHLR-UHFFFAOYSA-N 0 0 177.163 0.098 10 0 ACAERN C[C@@]12CCC[C@@H]1C(=O)N2 34448097 343119403 /nfs/dbraw/zinc/11/94/03/343119403.db2.gz DEJVPMSSMCLVSG-IYSWYEEDSA-N 0 0 125.171 0.675 10 0 ACAERN C[C@]12CCC[C@@H]1C(=O)N2 34448099 343119415 /nfs/dbraw/zinc/11/94/15/343119415.db2.gz DEJVPMSSMCLVSG-VDTYLAMSSA-N 0 0 125.171 0.675 10 0 ACAERN CC(C)[C@H]1C(=O)N[C@H]1C 34263204 343114951 /nfs/dbraw/zinc/11/49/51/343114951.db2.gz UUYMZYHYRDJOKI-NTSWFWBYSA-N 0 0 127.187 0.777 10 0 ACAERN Cc1nncs1 34264127 343114952 /nfs/dbraw/zinc/11/49/52/343114952.db2.gz RQSCFNPNNLWQBJ-UHFFFAOYSA-N 0 0 100.146 0.847 10 0 ACAERN CC(C)[C@H]1C(=O)N[C@@H]1C 34263203 343114953 /nfs/dbraw/zinc/11/49/53/343114953.db2.gz UUYMZYHYRDJOKI-PHDIDXHHSA-N 0 0 127.187 0.777 10 0 ACAERN C[C@@H]1CC(O)C[C@@H](C)C1O 34260025 343114958 /nfs/dbraw/zinc/11/49/58/343114958.db2.gz HJMSSELHASGURL-INFAEJQFSA-N 0 0 144.214 0.774 10 0 ACAERN Cc1nc(C)c(=O)n(C)c1C 34260314 343114967 /nfs/dbraw/zinc/11/49/67/343114967.db2.gz JRCMRAAGDVDLTH-UHFFFAOYSA-N 0 0 152.197 0.706 10 0 ACAERN C/C(=C\CO)C1(C)OCCO1 34265025 343114978 /nfs/dbraw/zinc/11/49/78/343114978.db2.gz ROLXKTILHDSSLK-XVNBXDOJSA-N 0 0 158.197 0.688 10 0 ACAERN C1=C[C@H]2CCC[C@@H]1ON2 34260946 343114981 /nfs/dbraw/zinc/11/49/81/343114981.db2.gz NGCOSXVGHLRGGT-RQJHMYQMSA-N 0 0 125.171 0.999 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@H]1C 34263202 343114994 /nfs/dbraw/zinc/11/49/94/343114994.db2.gz UUYMZYHYRDJOKI-WDSKDSINSA-N 0 0 127.187 0.777 10 0 ACAERN C=CC[C@@H](C(=O)OC)[C@@H](C)O 34278299 343115355 /nfs/dbraw/zinc/11/53/55/343115355.db2.gz YGJTWICMMTYPFS-RNFRBKRXSA-N 0 0 158.197 0.733 10 0 ACAERN CC1(C)[C@H](CO)[C@H]1CO 34273298 343115366 /nfs/dbraw/zinc/11/53/66/343115366.db2.gz YTFDQYUOJBRVIC-PHDIDXHHSA-N 0 0 130.187 0.243 10 0 ACAERN CCC(CC)[C@@H](O)CO 34266300 343115388 /nfs/dbraw/zinc/11/53/88/343115388.db2.gz PDCKNPMMKUVUGU-ZETCQYMHSA-N 0 0 132.203 0.776 10 0 ACAERN CC(C)(C)[C@H]1CC(=O)NN1 34273637 343115393 /nfs/dbraw/zinc/11/53/93/343115393.db2.gz ATCHDWWVBOYDRW-RXMQYKEDSA-N 0 0 142.202 0.426 10 0 ACAERN C=CC[C@H](C(=O)OC)[C@H](C)O 34278300 343115396 /nfs/dbraw/zinc/11/53/96/343115396.db2.gz YGJTWICMMTYPFS-BQBZGAKWSA-N 0 0 158.197 0.733 10 0 ACAERN C[C@H]1C[C@H]1c1nc(O)cc(=O)[nH]1 34268669 343115398 /nfs/dbraw/zinc/11/53/98/343115398.db2.gz ZMLPSEXTSOPHHZ-CRCLSJGQSA-N 0 0 166.180 0.599 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(O)cc(=O)[nH]1 34268666 343115407 /nfs/dbraw/zinc/11/54/07/343115407.db2.gz ZMLPSEXTSOPHHZ-UHNVWZDZSA-N 0 0 166.180 0.599 10 0 ACAERN CC(C)(C)[C@@H]1CC(=O)NN1 34273636 343115410 /nfs/dbraw/zinc/11/54/10/343115410.db2.gz ATCHDWWVBOYDRW-YFKPBYRVSA-N 0 0 142.202 0.426 10 0 ACAERN CC1(C)[C@@H](CO)[C@H]1CO 34273296 343115414 /nfs/dbraw/zinc/11/54/14/343115414.db2.gz YTFDQYUOJBRVIC-OLQVQODUSA-N 0 0 130.187 0.243 10 0 ACAERN C=CC[C@H](C(=O)OC)[C@@H](C)O 34278301 343115426 /nfs/dbraw/zinc/11/54/26/343115426.db2.gz YGJTWICMMTYPFS-RQJHMYQMSA-N 0 0 158.197 0.733 10 0 ACAERN CC1=NCC(=O)S1 34286880 343115706 /nfs/dbraw/zinc/11/57/06/343115706.db2.gz NSCOFKXPVJJNCW-UHFFFAOYSA-N 0 0 115.157 0.678 10 0 ACAERN CCOC(=O)CNc1ncccc1N 34286922 343115759 /nfs/dbraw/zinc/11/57/59/343115759.db2.gz FEOHNMCVUVSHJA-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN Cc1nc2c(N)ncnc2[nH]c1=O 34278671 343115763 /nfs/dbraw/zinc/11/57/63/343115763.db2.gz UXVDAJUSQHVUFV-UHFFFAOYSA-N 0 0 177.167 0.016 10 0 ACAERN CC[C@@](O)(C(N)=O)C(F)(F)F 34278633 343115773 /nfs/dbraw/zinc/11/57/73/343115773.db2.gz FLXYKPJVDFOBGY-SCSAIBSYSA-N 0 0 171.118 0.175 10 0 ACAERN Cc1ncc(N)cc1O 34612131 343123370 /nfs/dbraw/zinc/12/33/70/343123370.db2.gz AHXIJVRNUUKIEQ-UHFFFAOYSA-N 0 0 124.143 0.678 10 0 ACAERN CN(C)C(=S)C(C)(C)O 34617695 343123382 /nfs/dbraw/zinc/12/33/82/343123382.db2.gz WXVFTAGJECXIMT-UHFFFAOYSA-N 0 0 147.243 0.646 10 0 ACAERN OC[C@@]1(c2ccccc2)CO1 34624198 343123740 /nfs/dbraw/zinc/12/37/40/343123740.db2.gz ZDPVRXUQQGZTEY-VIFPVBQESA-N 0 0 150.177 0.904 10 0 ACAERN CC1(CCCO)OCCO1 34621753 343123744 /nfs/dbraw/zinc/12/37/44/343123744.db2.gz NEPTYGVWDNDVBS-UHFFFAOYSA-N 0 0 146.186 0.522 10 0 in-vitro ACAERN CCC[C@@H]1O[C@@]1(C)CO 34621595 343123747 /nfs/dbraw/zinc/12/37/47/343123747.db2.gz BDFUJVIXRMRZOD-BQBZGAKWSA-N 0 0 130.187 0.936 10 0 ACAERN C=C[C@H](C)C(C(=O)OC)C(=O)OC 34622239 343123758 /nfs/dbraw/zinc/12/37/58/343123758.db2.gz RXGVYPLIBNAVDM-LURJTMIESA-N 0 0 186.207 0.771 10 0 ACAERN O=C1CN=C2CCCCCN12 34628718 343124080 /nfs/dbraw/zinc/12/40/80/343124080.db2.gz HUDVBQIJJOCKAD-UHFFFAOYSA-N 0 0 152.197 0.801 10 0 ACAERN CCc1ccsc1S(N)(=O)=O 34624827 343124082 /nfs/dbraw/zinc/12/40/82/343124082.db2.gz PNEQIBCAAUVHNU-UHFFFAOYSA-N 0 0 191.277 0.958 10 0 ACAERN OCC(CO)c1ccsc1 34624648 343124105 /nfs/dbraw/zinc/12/41/05/343124105.db2.gz WBVCIIDOTHAAPM-UHFFFAOYSA-N 0 0 158.222 0.816 10 0 ACAERN CC[C@]1(C)COC(=O)N1 34638616 343124108 /nfs/dbraw/zinc/12/41/08/343124108.db2.gz WREDSYJEBOJHBW-ZCFIWIBFSA-N 0 0 129.159 0.895 10 0 ACAERN CC(C)n1ncc(N)c1N 34746472 343124751 /nfs/dbraw/zinc/12/47/51/343124751.db2.gz DAWNEUSXWHZHRZ-UHFFFAOYSA-N 0 0 140.190 0.628 10 0 ACAERN CCC(C)(C)NC(=S)NN 34940165 343126243 /nfs/dbraw/zinc/12/62/43/343126243.db2.gz IAEALVWMWGLODY-UHFFFAOYSA-N 0 0 161.274 0.513 10 0 ACAERN Cc1ccoc1C1N=NC(=S)N1N 34972177 343126758 /nfs/dbraw/zinc/12/67/58/343126758.db2.gz OVTLAZVURQYVNM-UHFFFAOYSA-N 0 0 196.235 0.849 10 0 ACAERN CNC(=O)c1cc(O)cc(O)c1 34437604 343119430 /nfs/dbraw/zinc/11/94/30/343119430.db2.gz GFDKZBYFMJTLPG-UHFFFAOYSA-N 0 0 167.164 0.457 10 0 ACAERN C[C@@H](O)[C@H]1COC(C)(C)O1 34448364 343119445 /nfs/dbraw/zinc/11/94/45/343119445.db2.gz YJZDTHNWQIMGBF-PHDIDXHHSA-N 0 0 146.186 0.519 10 0 ACAERN CNC(=O)Cn1c(C)ccc1C 35651149 343135513 /nfs/dbraw/zinc/13/55/13/343135513.db2.gz UZKLIOSKWVXCEZ-UHFFFAOYSA-N 0 0 166.224 0.851 10 0 ACAERN C[C@H](NC(N)=S)[C@@H]1CCCO1 35734840 343137688 /nfs/dbraw/zinc/13/76/88/343137688.db2.gz RKAJYMHLYQXBGC-WDSKDSINSA-N 0 0 174.269 0.387 10 0 ACAERN CC1=CC(=O)N(c2cnn(C)c2)C1=O 35738011 343137918 /nfs/dbraw/zinc/13/79/18/343137918.db2.gz CRQSIDZHCWQSPP-UHFFFAOYSA-N 0 0 191.190 0.240 10 0 ACAERN COC(=O)CN[C@H](C)[C@H]1CCCO1 35735730 343137928 /nfs/dbraw/zinc/13/79/28/343137928.db2.gz CZDVUYPYCCGRIL-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)CN[C@@H](C)[C@@H]1CCCO1 35735727 343137952 /nfs/dbraw/zinc/13/79/52/343137952.db2.gz CZDVUYPYCCGRIL-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)CN[C@H](C)[C@@H]1CCCO1 35735728 343137955 /nfs/dbraw/zinc/13/79/55/343137955.db2.gz CZDVUYPYCCGRIL-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CNC(=O)COc1cccc(O)c1C 34962321 343126802 /nfs/dbraw/zinc/12/68/02/343126802.db2.gz KKIUHXPWLZVUCE-UHFFFAOYSA-N 0 0 195.218 0.825 10 0 ACAERN C[C@H]1C[C@@H]1c1n[nH]c(=S)n1N 34972155 343126809 /nfs/dbraw/zinc/12/68/09/343126809.db2.gz DGVCHYMYGUUOQD-IMJSIDKUSA-N 0 0 170.241 0.778 10 0 ACAERN CC[C@@H](CO)NC(=O)CCSC 35203311 343129988 /nfs/dbraw/zinc/12/99/88/343129988.db2.gz BLIJJHFQOIPKET-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN CC[C@@H](CO)NC(=O)CSC 35205373 343129989 /nfs/dbraw/zinc/12/99/89/343129989.db2.gz IISDBZATYWXGQI-LURJTMIESA-N 0 0 177.269 0.237 10 0 ACAERN CC[C@@H](N)c1nc(-c2nc[nH]n2)no1 35411475 343132855 /nfs/dbraw/zinc/13/28/55/343132855.db2.gz AHNNHYFZVGWAHG-SCSAIBSYSA-N 0 0 194.198 0.265 10 0 ACAERN C[C@H](CO)Nc1ncccc1N 35600427 343133517 /nfs/dbraw/zinc/13/35/17/343133517.db2.gz BUVWONBNNNDHME-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN Cc1nc2c(C=O)c[nH]c2c(=O)[nH]1 36138878 343140600 /nfs/dbraw/zinc/14/06/00/343140600.db2.gz XPTFPPYSHRCMCV-UHFFFAOYSA-N 0 0 177.163 0.372 10 0 ACAERN Cc1cc(N)n2nc(C)nc2n1 36138778 343140601 /nfs/dbraw/zinc/14/06/01/343140601.db2.gz BQKZYIZFKSPMOC-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)N[C@@H](C)CO 36166594 343141094 /nfs/dbraw/zinc/14/10/94/343141094.db2.gz MCSOSEWAEKPONB-YFKPBYRVSA-N 0 0 197.238 0.137 10 0 ACAERN Cc1ccc(N)c(NCC(=O)[O-])[nH+]1 36226421 343142360 /nfs/dbraw/zinc/14/23/60/343142360.db2.gz DWYPNXPANOONHX-UHFFFAOYSA-N 0 0 181.195 0.469 10 0 ACAERN Cc1cc(N)c[nH+]c1NCC(=O)[O-] 36241399 343142876 /nfs/dbraw/zinc/14/28/76/343142876.db2.gz UJZLBYJSKQHXCB-UHFFFAOYSA-N 0 0 181.195 0.469 10 0 ACAERN Cc1c(N)cccc1-n1nnnc1C 36335808 343144522 /nfs/dbraw/zinc/14/45/22/343144522.db2.gz RACUYMSUMIVCDI-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CCn1cc(NC(=S)NN)cn1 35781730 343139234 /nfs/dbraw/zinc/13/92/34/343139234.db2.gz FSJMHVAPCCMAGT-UHFFFAOYSA-N 0 0 185.256 0.063 10 0 ACAERN Cc1cc(C=O)c(C)n1[C@H](C)C(N)=O 35795043 343139782 /nfs/dbraw/zinc/13/97/82/343139782.db2.gz DRRNMZFOIHJXGK-MRVPVSSYSA-N 0 0 194.234 0.964 10 0 ACAERN Cc1cc(C=O)c(C)n1[C@@H](C)C(N)=O 35795040 343139809 /nfs/dbraw/zinc/13/98/09/343139809.db2.gz DRRNMZFOIHJXGK-QMMMGPOBSA-N 0 0 194.234 0.964 10 0 ACAERN Cc1cc(N)ccc1N[C@H](C)C(N)=O 35794007 343139810 /nfs/dbraw/zinc/13/98/10/343139810.db2.gz GNXWZDWQNDIUCX-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN COC(=O)C[C@H](O)C1CC1 36466188 343146337 /nfs/dbraw/zinc/14/63/37/343146337.db2.gz AHZTZDNJDVAMPU-LURJTMIESA-N 0 0 144.170 0.320 10 0 ACAERN C[C@H](CN1CCOC1=O)C(N)=S 36678621 343147664 /nfs/dbraw/zinc/14/76/64/343147664.db2.gz BJGPINDYFOPTNZ-RXMQYKEDSA-N 0 0 188.252 0.361 10 0 ACAERN CN(C=O)c1ccc(O)cc1 36723320 343148051 /nfs/dbraw/zinc/14/80/51/343148051.db2.gz LPKYKQBWTIDVHN-UHFFFAOYSA-N 0 0 151.165 0.985 10 0 ACAERN O=C1CNC(=S)N1C1CCCC1 36712927 343148153 /nfs/dbraw/zinc/14/81/53/343148153.db2.gz HSWCKFGGKYQQKE-UHFFFAOYSA-N 0 0 184.264 0.646 10 0 ACAERN CN(Cc1ccccn1)C(N)=O 36777874 343150228 /nfs/dbraw/zinc/15/02/28/343150228.db2.gz ZSYJIHFPAHJKPS-UHFFFAOYSA-N 0 0 165.196 0.592 10 0 ACAERN CCCNC(=O)c1c[nH]nc1N 36939320 343155459 /nfs/dbraw/zinc/15/54/59/343155459.db2.gz JHVIYEXAIWOHQF-UHFFFAOYSA-N 0 0 168.200 0.132 10 0 ACAERN C[C@H](O)C(=O)Nc1ccc(F)cc1N 36949394 343155799 /nfs/dbraw/zinc/15/57/99/343155799.db2.gz AZPQJTCJBKKYMS-YFKPBYRVSA-N 0 0 198.197 0.727 10 0 ACAERN C[C@H]1CCC[C@@H](C)N1S(N)(=O)=O 36948435 343155800 /nfs/dbraw/zinc/15/58/00/343155800.db2.gz XRSBXXSWDVPXMD-KNVOCYPGSA-N 0 0 192.284 0.453 10 0 ACAERN Cc1ccc(N)cc1NC(=O)CO 36949438 343155807 /nfs/dbraw/zinc/15/58/07/343155807.db2.gz FUZKIORLVDCHAB-UHFFFAOYSA-N 0 0 180.207 0.508 10 0 ACAERN Cc1cc(N)ccc1NC(=O)CCO 36949408 343155811 /nfs/dbraw/zinc/15/58/11/343155811.db2.gz OVDARHMPHJWPNO-UHFFFAOYSA-N 0 0 194.234 0.898 10 0 ACAERN CC(C)c1c(N)c(=O)n(C)n1C 36947744 343155826 /nfs/dbraw/zinc/15/58/26/343155826.db2.gz RXPAVBOBZKLTHA-UHFFFAOYSA-N 0 0 169.228 0.429 10 0 ACAERN Cc1c(N)cccc1NC(=O)[C@H](C)O 36949372 343156015 /nfs/dbraw/zinc/15/60/15/343156015.db2.gz BHMONFURTFXONR-ZETCQYMHSA-N 0 0 194.234 0.897 10 0 ACAERN CN(CCO)c1cccc(N)c1 36962443 343156547 /nfs/dbraw/zinc/15/65/47/343156547.db2.gz ZXQGWUAOFXELEM-UHFFFAOYSA-N 0 0 166.224 0.697 10 0 ACAERN Cc1nc(/C=C/C(N)=O)cs1 36962912 343156548 /nfs/dbraw/zinc/15/65/48/343156548.db2.gz SSMBSGSPYXUDGH-NSCUHMNNSA-N 0 0 168.221 0.950 10 0 ACAERN Cc1cn2c(CC(N)=O)csc2n1 36962866 343156549 /nfs/dbraw/zinc/15/65/49/343156549.db2.gz DCGVPAZUBQXYPZ-UHFFFAOYSA-N 0 0 195.247 0.732 10 0 ACAERN CCCN(C)C(N)=S 37098373 343159761 /nfs/dbraw/zinc/15/97/61/343159761.db2.gz DUQSAUBSXCDGJC-UHFFFAOYSA-N 0 0 132.232 0.572 10 0 ACAERN CN(C(N)=S)[C@@H]1CCSC1 37174777 343162021 /nfs/dbraw/zinc/16/20/21/343162021.db2.gz KYJGNEIWYOBDSO-RXMQYKEDSA-N 0 0 176.310 0.667 10 0 ACAERN CNC(=O)CN[C@@H](C)c1ccc(C)o1 37207708 343162624 /nfs/dbraw/zinc/16/26/24/343162624.db2.gz SGTJBOIOFVXBEV-QMMMGPOBSA-N 0 0 196.250 0.985 10 0 ACAERN Cc1ccc(NC(=O)CO)cc1N 37285441 343165503 /nfs/dbraw/zinc/16/55/03/343165503.db2.gz APYOBWCQEDDFKZ-UHFFFAOYSA-N 0 0 180.207 0.508 10 0 ACAERN C[C@H]1CN([C@@H]2CCCC2=O)CCO1 37332776 343165507 /nfs/dbraw/zinc/16/55/07/343165507.db2.gz DDVOWYRMDMWFLM-DTWKUNHWSA-N 0 0 183.251 0.829 10 0 ACAERN CN1CCN([C@H]2CCCCC2=O)CC1 37332356 343165545 /nfs/dbraw/zinc/16/55/45/343165545.db2.gz DBPBUNSFTLNUDI-JTQLQIEISA-N 0 0 196.294 0.746 10 0 ACAERN CC(=O)[C@H](C)N1CCOC[C@H]1C 37337676 343165709 /nfs/dbraw/zinc/16/57/09/343165709.db2.gz ZNERLBOBUYSAJF-SFYZADRCSA-N 0 0 171.240 0.685 10 0 ACAERN C[NH+](C)[C@@]1(C(=O)[O-])CN2CCC1CC2 37358536 343166505 /nfs/dbraw/zinc/16/65/05/343166505.db2.gz WGJXCXSZCROBJX-JTQLQIEISA-N 0 0 198.266 0.097 10 0 ACAERN CC1=CC(=O)N(c2cc(C)on2)C1=O 37387193 343167379 /nfs/dbraw/zinc/16/73/79/343167379.db2.gz TUJGTJKSQXIECH-UHFFFAOYSA-N 0 0 192.174 0.803 10 0 ACAERN CC[C@H](O)c1cnccn1 37465670 343169619 /nfs/dbraw/zinc/16/96/19/343169619.db2.gz RSLLXKFILBWMEG-ZETCQYMHSA-N 0 0 138.170 0.920 10 0 ACAERN C=CC(=O)N(CC(=O)OC)C(C)C 37831518 343178545 /nfs/dbraw/zinc/17/85/45/343178545.db2.gz HVZYOTNRPLJJJN-UHFFFAOYSA-N 0 0 185.223 0.582 10 0 ACAERN C=CC(=O)N(C)Cc1cnn(C)c1 37828806 343178664 /nfs/dbraw/zinc/17/86/64/343178664.db2.gz DDPBZBXEKBJNJT-UHFFFAOYSA-N 0 0 179.223 0.565 10 0 ACAERN Cc1cc(F)ccc1NC[C@H](O)CO 37881418 343180005 /nfs/dbraw/zinc/18/00/05/343180005.db2.gz AVFDSILSENYOEC-VIFPVBQESA-N 0 0 199.225 0.899 10 0 ACAERN CC1=CC(=O)N(Cc2cn[nH]c2)C1=O 37999632 343182901 /nfs/dbraw/zinc/18/29/01/343182901.db2.gz AZAFFQWWFGFEGR-UHFFFAOYSA-N 0 0 191.190 0.225 10 0 ACAERN CNC(=O)[C@H](C)Oc1ccccc1N 37985352 343182904 /nfs/dbraw/zinc/18/29/04/343182904.db2.gz KCQSZNDOLBVBKR-ZETCQYMHSA-N 0 0 194.234 0.782 10 0 ACAERN C[C@H](Oc1ccccc1N)C(N)=O 37985358 343182948 /nfs/dbraw/zinc/18/29/48/343182948.db2.gz KNLLRERLHFZWKV-LURJTMIESA-N 0 0 180.207 0.521 10 0 ACAERN Cc1n[nH]cc1CN1C(=O)CCC1=O 37999619 343183100 /nfs/dbraw/zinc/18/31/00/343183100.db2.gz CXWIKZBHBXSKDU-UHFFFAOYSA-N 0 0 193.206 0.367 10 0 ACAERN C/C=C/C=C(\NC(C)=O)C(=O)OC 38312450 343186992 /nfs/dbraw/zinc/18/69/92/343186992.db2.gz AFDTVXZULVYNLZ-LMJRQTCTSA-N 0 0 183.207 0.756 10 0 ACAERN CC(C)[C@H]1C=CS(=O)(=O)N1 38363025 343187823 /nfs/dbraw/zinc/18/78/23/343187823.db2.gz CIFNOECOHMDBLI-ZCFIWIBFSA-N 0 0 161.226 0.458 10 0 ACAERN C[C@H]1CCCS(=O)(=O)N1 38362893 343187827 /nfs/dbraw/zinc/18/78/27/343187827.db2.gz YKURSMKKFYMPQJ-YFKPBYRVSA-N 0 0 149.215 0.088 10 0 ACAERN Cc1ccnc2c1nc(N)n2C 38433896 343188744 /nfs/dbraw/zinc/18/87/44/343188744.db2.gz AWSSLLCJILMULZ-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN CNC(=O)C(=O)NCC1CCCCC1 38717085 343190054 /nfs/dbraw/zinc/19/00/54/343190054.db2.gz NXKPAGLIUHNULW-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN Cc1noc(C)c1[C@H]([NH3+])C(=O)[O-] 38220475 343185726 /nfs/dbraw/zinc/18/57/26/343185726.db2.gz BIWAEPJSMLOBJQ-LURJTMIESA-N 0 0 170.168 0.376 10 0 ACAERN CC[C@H]1CN(C(C)=O)CCC1=O 38220467 343185729 /nfs/dbraw/zinc/18/57/29/343185729.db2.gz GKTCMXHMPGVSOV-QMMMGPOBSA-N 0 0 169.224 0.834 10 0 ACAERN CCCC(=O)OC[C@@H]1C[C@@H]1CO 38234327 343186065 /nfs/dbraw/zinc/18/60/65/343186065.db2.gz DAVYTEHNXITLJQ-SFYZADRCSA-N 0 0 172.224 0.958 10 0 ACAERN CC[C@H](O)COC(C)=O 38233867 343186069 /nfs/dbraw/zinc/18/60/69/343186069.db2.gz BZLQSYFOTWOIDC-LURJTMIESA-N 0 0 132.159 0.320 10 0 ACAERN CC1(C)O[C@H]2C(=O)C=C(CO)[C@H]2O1 38234634 343186084 /nfs/dbraw/zinc/18/60/84/343186084.db2.gz CWAJJMDZSZQSCP-SFYZADRCSA-N 0 0 184.191 0.008 10 0 ACAERN CC[C@@H]1CN(C)CCC1=O 38282034 343186514 /nfs/dbraw/zinc/18/65/14/343186514.db2.gz XJIIGLRWXFIIBR-SSDOTTSWSA-N 0 0 141.214 0.917 10 0 in-vitro ACAERN Cc1ccnc2nc(N)nc(N)c12 38282376 343186517 /nfs/dbraw/zinc/18/65/17/343186517.db2.gz OALRAKDTXRPOAE-UHFFFAOYSA-N 0 0 175.195 0.498 10 0 ACAERN CC(C)[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 38282177 343186524 /nfs/dbraw/zinc/18/65/24/343186524.db2.gz PIDBLIRWSBCSPG-RQJHMYQMSA-N 0 0 157.213 0.848 10 0 ACAERN Cc1nnc(N)nc1Cl 38803852 343190695 /nfs/dbraw/zinc/19/06/95/343190695.db2.gz HDCZXFHDDWTDDC-UHFFFAOYSA-N 0 0 144.565 0.416 10 0 ACAERN CC(C)n1cnnn1 38876096 343191517 /nfs/dbraw/zinc/19/15/17/343191517.db2.gz GTWDTTSNSJEVDI-UHFFFAOYSA-N 0 0 112.136 0.254 10 0 ACAERN C[C@]12O[C@H]1CCC[C@H]2O 38889647 343191962 /nfs/dbraw/zinc/19/19/62/343191962.db2.gz NAUACLQGPOARPO-DSYKOEDSSA-N 0 0 128.171 0.689 10 0 ACAERN COC(=O)/C(=C/C(C)C)CO 38949091 343192299 /nfs/dbraw/zinc/19/22/99/343192299.db2.gz TUWYKIJRYJURMZ-QPJJXVBHSA-N 0 0 158.197 0.734 10 0 ACAERN CC[C@H]1NC(=O)C1(C)C 38948589 343192358 /nfs/dbraw/zinc/19/23/58/343192358.db2.gz ZLWKBAWAZFXADB-RXMQYKEDSA-N 0 0 127.187 0.921 10 0 ACAERN CC(C)S(=O)(=O)[C@@H]1CCC(=O)C1 38973823 343192661 /nfs/dbraw/zinc/19/26/61/343192661.db2.gz YDQQZLPSNMRYLP-MRVPVSSYSA-N 0 0 190.264 0.931 10 0 ACAERN CCOC(=O)C(=O)C(C)(C)F 38973111 343192664 /nfs/dbraw/zinc/19/26/64/343192664.db2.gz BSDLPKNFLZSTNB-UHFFFAOYSA-N 0 0 162.160 0.867 10 0 ACAERN C[C@H]1CCC[C@@H](O)O1 38972818 343192677 /nfs/dbraw/zinc/19/26/77/343192677.db2.gz XCNWVNNDBZRDEA-WDSKDSINSA-N 0 0 116.160 0.894 10 0 ACAERN C1=Nc2cc3c(cc2=N1)N=CN=3 38965840 343192692 /nfs/dbraw/zinc/19/26/92/343192692.db2.gz LZSGQWSNXVWHRA-UHFFFAOYSA-N 0 0 156.148 0.273 10 0 ACAERN Cc1cc(N)nc(CF)n1 39053595 343194326 /nfs/dbraw/zinc/19/43/26/343194326.db2.gz HKBQIHCXIAGKQC-UHFFFAOYSA-N 0 0 141.149 0.837 10 0 ACAERN Cc1nc2ncncc2n1C 39053608 343194327 /nfs/dbraw/zinc/19/43/27/343194327.db2.gz KOLZMRWWIPLBKG-UHFFFAOYSA-N 0 0 148.169 0.672 10 0 ACAERN CC1=[NH+]CCC[C@@H](C(=O)[O-])N1 39057845 343194668 /nfs/dbraw/zinc/19/46/68/343194668.db2.gz DUXQJVAWRJYWOK-LURJTMIESA-N 0 0 156.185 0.241 10 0 ACAERN CCn1cc(C(=O)OC)nn1 39057815 343194670 /nfs/dbraw/zinc/19/46/70/343194670.db2.gz CWFLOEPIVBDSOB-UHFFFAOYSA-N 0 0 155.157 0.085 10 0 ACAERN Cc1c(O)cccc1S(N)(=O)=O 39054035 343194679 /nfs/dbraw/zinc/19/46/79/343194679.db2.gz IPWXZRQYTAGWIE-UHFFFAOYSA-N 0 0 187.220 0.348 10 0 ACAERN CC1=CCC[C@H](O)N1C=O 39060901 343195089 /nfs/dbraw/zinc/19/50/89/343195089.db2.gz OZNVWEJJQCSDCA-ZETCQYMHSA-N 0 0 141.170 0.461 10 0 ACAERN Cc1nc(C)c(CO)cc1O 39059421 343195102 /nfs/dbraw/zinc/19/51/02/343195102.db2.gz KKNKJLAMEVWDNX-UHFFFAOYSA-N 0 0 153.181 0.896 10 0 ACAERN C[C@H]1O[C@H]1c1cccc[n+]1[O-] 39059299 343195106 /nfs/dbraw/zinc/19/51/06/343195106.db2.gz ZNVUTVSAGTWOKH-HTRCEHHLSA-N 0 0 151.165 0.780 10 0 ACAERN C[C@H]1O[C@@H]1c1ccc[n+]([O-])c1 39059305 343195113 /nfs/dbraw/zinc/19/51/13/343195113.db2.gz KRFINGURNGRXIL-SVRRBLITSA-N 0 0 151.165 0.780 10 0 ACAERN CCc1ncc(C=O)c(N)n1 39062147 343195463 /nfs/dbraw/zinc/19/54/63/343195463.db2.gz VTHFPIHRGHVRGB-UHFFFAOYSA-N 0 0 151.169 0.434 10 0 ACAERN Nc1ccc(-n2cncn2)cc1N 38760611 343190124 /nfs/dbraw/zinc/19/01/24/343190124.db2.gz NUESBGFDOSMZCV-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN CC(C)[C@H]1CC(=O)NN1 39095925 343198595 /nfs/dbraw/zinc/19/85/95/343198595.db2.gz ZBKUUAFRZWBLBL-RXMQYKEDSA-N 0 0 128.175 0.036 10 0 ACAERN CC(C)N1NCCC1=O 39095898 343198602 /nfs/dbraw/zinc/19/86/02/343198602.db2.gz YDHAYUTYJOPDHC-UHFFFAOYSA-N 0 0 128.175 0.132 10 0 ACAERN CC(C)[C@@H]1CNC(=O)NC1=O 39103380 343198604 /nfs/dbraw/zinc/19/86/04/343198604.db2.gz LYIJFWAXIFSYJR-YFKPBYRVSA-N 0 0 156.185 0.098 10 0 ACAERN CC(C)c1nnc(CON)o1 39103515 343198606 /nfs/dbraw/zinc/19/86/06/343198606.db2.gz FCRLLQZOHKDZOE-UHFFFAOYSA-N 0 0 157.173 0.583 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)CC1=O 39103333 343198609 /nfs/dbraw/zinc/19/86/09/343198609.db2.gz GTMZNUAGGAOIGG-MRVPVSSYSA-N 0 0 155.197 0.490 10 0 ACAERN CC(C)[C@H]1NC(=O)O[C@H]1CO 39103600 343198626 /nfs/dbraw/zinc/19/86/26/343198626.db2.gz YZDIFSMHWDUGGV-NTSWFWBYSA-N 0 0 159.185 0.112 10 0 ACAERN CCC1=NNC(=O)CC1 39095575 343198633 /nfs/dbraw/zinc/19/86/33/343198633.db2.gz LXPPQYACCWTNTB-UHFFFAOYSA-N 0 0 126.159 0.662 10 0 ACAERN CCCCN1C[C@@H](C)NCC1=O 39113790 343200020 /nfs/dbraw/zinc/20/00/20/343200020.db2.gz 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/nfs/dbraw/zinc/20/04/96/343200496.db2.gz VFGSSDVQTJQYSP-SCSAIBSYSA-N 0 0 180.211 0.304 10 0 ACAERN CN(C=O)C(=O)c1ccccc1 39063476 343195557 /nfs/dbraw/zinc/19/55/57/343195557.db2.gz RIDYSAUBERCXSL-UHFFFAOYSA-N 0 0 163.176 0.915 10 0 ACAERN CC(C)NC(=O)N1CCCN1 39065169 343195808 /nfs/dbraw/zinc/19/58/08/343195808.db2.gz AMOCDAHKAWUHGK-UHFFFAOYSA-N 0 0 157.217 0.315 10 0 ACAERN CNC(=O)c1csc(C)n1 39065062 343195818 /nfs/dbraw/zinc/19/58/18/343195818.db2.gz SDGWFQSFZAMSQL-UHFFFAOYSA-N 0 0 156.210 0.811 10 0 ACAERN CNC(=O)[C@@H]1CSC(=O)C1 39065379 343195819 /nfs/dbraw/zinc/19/58/19/343195819.db2.gz LPFQOXTUZIFESU-BYPYZUCNSA-N 0 0 159.210 0.012 10 0 ACAERN CC1(C)CC(=O)[C@@H](C(N)=O)C1 39065001 343195834 /nfs/dbraw/zinc/19/58/34/343195834.db2.gz AIIWKWSCTJWBIO-YFKPBYRVSA-N 0 0 155.197 0.477 10 0 ACAERN CCc1cnc(C(N)=O)cn1 39064762 343195838 /nfs/dbraw/zinc/19/58/38/343195838.db2.gz NWAYJJYEQLJTLD-UHFFFAOYSA-N 0 0 151.169 0.138 10 0 ACAERN CC[C@H](C)[N@@H+]1CC[C@@H]1C(=O)[O-] 39066696 343195908 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189.222 0.807 10 0 ACAERN CCc1cc(N[C@H](C)C(N)=O)ncn1 40765124 343223249 /nfs/dbraw/zinc/22/32/49/343223249.db2.gz GVQUMEUBKNMYSB-ZCFIWIBFSA-N 0 0 194.238 0.325 10 0 ACAERN Cc1ccc(-c2nc(CN)no2)cn1 41052083 343227923 /nfs/dbraw/zinc/22/79/23/343227923.db2.gz VNBNGJGNRYBTDF-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN OC[C@@H]1CCCN(c2ccncn2)C1 40863620 343223549 /nfs/dbraw/zinc/22/35/49/343223549.db2.gz RPYITEBCKIDZAI-SECBINFHSA-N 0 0 193.250 0.685 10 0 ACAERN OCc1ccc(N2CCCCC2)nn1 40864788 343223557 /nfs/dbraw/zinc/22/35/57/343223557.db2.gz CMYDDHYSFHLCTL-UHFFFAOYSA-N 0 0 193.250 0.959 10 0 ACAERN C[C@H](O)CNc1ccncn1 40863083 343223567 /nfs/dbraw/zinc/22/35/67/343223567.db2.gz GAJQUGSFLVSSPK-LURJTMIESA-N 0 0 153.185 0.269 10 0 ACAERN CC(C)N(C)c1ccc(CO)nn1 40864546 343223570 /nfs/dbraw/zinc/22/35/70/343223570.db2.gz OZRZZAQXAXBORM-UHFFFAOYSA-N 0 0 181.239 0.814 10 0 ACAERN OCC1CCN(c2ccncn2)CC1 40863624 343223579 /nfs/dbraw/zinc/22/35/79/343223579.db2.gz JMQDGDDYYFYVMA-UHFFFAOYSA-N 0 0 193.250 0.685 10 0 ACAERN CC(C)NC(=O)CNc1ccncn1 40863149 343223580 /nfs/dbraw/zinc/22/35/80/343223580.db2.gz QVJCLBBOLKKTBM-UHFFFAOYSA-N 0 0 194.238 0.413 10 0 ACAERN OCc1ccc(-n2cccn2)nn1 40879457 343223589 /nfs/dbraw/zinc/22/35/89/343223589.db2.gz NILGEXKPCYXWHS-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN COCCCOc1ccc(CO)cn1 40882509 343223596 /nfs/dbraw/zinc/22/35/96/343223596.db2.gz CWLWZWWTYCARRW-UHFFFAOYSA-N 0 0 197.234 0.989 10 0 ACAERN OCc1ccnc(-n2cncn2)c1 40879486 343223608 /nfs/dbraw/zinc/22/36/08/343223608.db2.gz FGPFJFDAHWZNIK-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN C[C@@H]1CCCN1c1ccc(CO)nn1 40863756 343223613 /nfs/dbraw/zinc/22/36/13/343223613.db2.gz PIPMRZATLJKYHG-MRVPVSSYSA-N 0 0 193.250 0.958 10 0 ACAERN CCN(C)c1ccc(CO)nn1 40877167 343223614 /nfs/dbraw/zinc/22/36/14/343223614.db2.gz QFTKNRCWZYUXKC-UHFFFAOYSA-N 0 0 167.212 0.425 10 0 ACAERN OCc1ccc(-n2cncn2)nc1 40879479 343223620 /nfs/dbraw/zinc/22/36/20/343223620.db2.gz ZUICNAINIVNBER-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN CCc1c(C)nc(N(C)C)[nH]c1=O 40887692 343223637 /nfs/dbraw/zinc/22/36/37/343223637.db2.gz PTUWKSMNCZXZBI-UHFFFAOYSA-N 0 0 181.239 0.707 10 0 ACAERN OCc1cc(-n2cncn2)ccn1 40879473 343223653 /nfs/dbraw/zinc/22/36/53/343223653.db2.gz IOHMEJWTDSTYME-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN Cc1cnn(-c2ccc(CO)nn2)c1 40879731 343223659 /nfs/dbraw/zinc/22/36/59/343223659.db2.gz JZVYZULLVRSVKV-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN C[C@H]1CCCN1c1ccc(CO)nn1 40863758 343223667 /nfs/dbraw/zinc/22/36/67/343223667.db2.gz PIPMRZATLJKYHG-QMMMGPOBSA-N 0 0 193.250 0.958 10 0 ACAERN OCc1cc(-n2cccn2)ccn1 40879440 343223668 /nfs/dbraw/zinc/22/36/68/343223668.db2.gz AQDDKEJJQKOWJA-UHFFFAOYSA-N 0 0 175.191 0.760 10 0 ACAERN CN(C(=O)C(C)(C)[NH3+])c1ccccn1 40920391 343223962 /nfs/dbraw/zinc/22/39/62/343223962.db2.gz JYGLLDJLOGNDJY-UHFFFAOYSA-N 0 0 193.250 0.782 10 0 ACAERN CN(CC1CC1)C(=O)C(C)(C)[NH3+] 40923759 343223970 /nfs/dbraw/zinc/22/39/70/343223970.db2.gz DGYZCVAWXIXXIY-UHFFFAOYSA-N 0 0 170.256 0.592 10 0 ACAERN CCCCn1nc(N)cc1N 40930688 343224704 /nfs/dbraw/zinc/22/47/04/343224704.db2.gz WVIYIPGTNXKJCR-UHFFFAOYSA-N 0 0 154.217 0.848 10 0 ACAERN CCS[C@@H](C)C(=O)NC 41363956 343233649 /nfs/dbraw/zinc/23/36/49/343233649.db2.gz DZSQAWWLNBDJMH-YFKPBYRVSA-N 0 0 147.243 0.874 10 0 ACAERN C=CCS[C@@H](C)C(N)=O 41364330 343234118 /nfs/dbraw/zinc/23/41/18/343234118.db2.gz FIRNIRZHLQBDAN-YFKPBYRVSA-N 0 0 145.227 0.779 10 0 ACAERN Cc1cccc(-c2nc(CN)no2)n1 41052085 343227925 /nfs/dbraw/zinc/22/79/25/343227925.db2.gz WHEMGROAHVQTEM-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN Cc1nc(C)n([C@@H]2CCC[C@H]2O)n1 41062888 343230497 /nfs/dbraw/zinc/23/04/97/343230497.db2.gz LJZZYRQPJOEVNU-RKDXNWHRSA-N 0 0 181.239 0.981 10 0 ACAERN Cc1c(N)cccc1-c1nnnn1C 42014881 343236505 /nfs/dbraw/zinc/23/65/05/343236505.db2.gz UQRIZDWNUOGTHI-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC1([NH2+]CC(=O)[O-])CCCC1 42375826 343241188 /nfs/dbraw/zinc/24/11/88/343241188.db2.gz XSHDOZYJEZFHID-UHFFFAOYSA-N 0 0 157.213 0.993 10 0 ACAERN CCc1nccn1[C@H](C)C(N)=O 41392209 343234608 /nfs/dbraw/zinc/23/46/08/343234608.db2.gz FBVSNTXIJZULST-ZCFIWIBFSA-N 0 0 167.212 0.492 10 0 ACAERN CC[C@H]1CO[C@H](C)CN1C(N)=S 42451746 343243442 /nfs/dbraw/zinc/24/34/42/343243442.db2.gz VGVIQBBCDCZWSJ-RQJHMYQMSA-N 0 0 188.296 0.729 10 0 ACAERN CN(C[C@H]1CCCO1)C(N)=O 42465610 343243932 /nfs/dbraw/zinc/24/39/32/343243932.db2.gz LJWUVOCLOJIDMO-ZCFIWIBFSA-N 0 0 158.201 0.176 10 0 ACAERN CC(=O)CN1CCN(C2CC2)CC1 42490772 343244319 /nfs/dbraw/zinc/24/43/19/343244319.db2.gz SYDHFXXGULQDRM-UHFFFAOYSA-N 0 0 182.267 0.355 10 0 ACAERN CNC(=O)[C@H](C)n1cc[nH]c1=S 42572133 343247537 /nfs/dbraw/zinc/24/75/37/343247537.db2.gz WXZXHZCBYOVIIT-YFKPBYRVSA-N 0 0 185.252 0.853 10 0 ACAERN CNC(=O)[C@H](C)Nc1nc(C)cs1 42571690 343247576 /nfs/dbraw/zinc/24/75/76/343247576.db2.gz ALPGFWRWQQHPQD-LURJTMIESA-N 0 0 199.279 0.998 10 0 ACAERN C[C@H]1NC2(CCCC2)NC1=O 42768881 343248911 /nfs/dbraw/zinc/24/89/11/343248911.db2.gz GANMSFMKMUWQEG-ZCFIWIBFSA-N 0 0 154.213 0.365 10 0 ACAERN CCC1(CC)NC(=O)[C@H](C)N1 42812372 343250226 /nfs/dbraw/zinc/25/02/26/343250226.db2.gz YXQGDAHDTOWDPW-LURJTMIESA-N 0 0 156.229 0.611 10 0 ACAERN CN(Cc1cscn1)C(N)=S 42866455 343250247 /nfs/dbraw/zinc/25/02/47/343250247.db2.gz XJIJCYFOTAZVRL-UHFFFAOYSA-N 0 0 187.293 0.819 10 0 ACAERN C[C@]1(c2ccc(O)cc2)NCC(=O)N1 42817150 343250251 /nfs/dbraw/zinc/25/02/51/343250251.db2.gz WXIZPVHJRTZIAZ-JTQLQIEISA-N 0 0 192.218 0.284 10 0 ACAERN C[C@H]1N[C@@](C)(C2CC2)NC1=O 42807425 343250267 /nfs/dbraw/zinc/25/02/67/343250267.db2.gz DMTMZYPSGXVVSQ-SVGQVSJJSA-N 0 0 154.213 0.221 10 0 ACAERN CC[C@H](O)[C@H]1CCS(=O)(=O)C1 43303222 343250830 /nfs/dbraw/zinc/25/08/30/343250830.db2.gz OUWUUVOPCZDLIG-BQBZGAKWSA-N 0 0 178.253 0.192 10 0 ACAERN CCCC(=O)[C@@H]1CCS(=O)(=O)C1 43299743 343250844 /nfs/dbraw/zinc/25/08/44/343250844.db2.gz MLNVMXVWBHXGSX-SSDOTTSWSA-N 0 0 190.264 0.790 10 0 ACAERN CCC(=O)[C@@H]1CCS(=O)(=O)C1 43299717 343250852 /nfs/dbraw/zinc/25/08/52/343250852.db2.gz WNKGNLJLJFIPDM-ZCFIWIBFSA-N 0 0 176.237 0.400 10 0 ACAERN CCCC(=O)[C@H]1CCS(=O)(=O)C1 43299744 343250867 /nfs/dbraw/zinc/25/08/67/343250867.db2.gz MLNVMXVWBHXGSX-ZETCQYMHSA-N 0 0 190.264 0.790 10 0 ACAERN COC(=O)[C@@H](C)n1cc(C)cn1 43627355 343256943 /nfs/dbraw/zinc/25/69/43/343256943.db2.gz IGLHZZOYILHVDL-SSDOTTSWSA-N 0 0 168.196 0.926 10 0 ACAERN COC(=O)[C@@H](C)n1ccnc1C 43626801 343256950 /nfs/dbraw/zinc/25/69/50/343256950.db2.gz YNEADSKSUHASMN-ZCFIWIBFSA-N 0 0 168.196 0.926 10 0 ACAERN C[C@H]([NH2+][C@H]1CCN2CCC[C@H]12)C(=O)[O-] 43628188 343256957 /nfs/dbraw/zinc/25/69/57/343256957.db2.gz DICMEBGFUSFBKE-XHNCKOQMSA-N 0 0 198.266 0.286 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCN2CCC[C@H]12)C(=O)[O-] 43628181 343256959 /nfs/dbraw/zinc/25/69/59/343256959.db2.gz DICMEBGFUSFBKE-DJLDLDEBSA-N 0 0 198.266 0.286 10 0 ACAERN COC(=O)[C@H](C)n1ccnc1C 43626799 343256976 /nfs/dbraw/zinc/25/69/76/343256976.db2.gz YNEADSKSUHASMN-LURJTMIESA-N 0 0 168.196 0.926 10 0 ACAERN COC(=O)[C@H](C)n1cc(C)cn1 43627353 343257052 /nfs/dbraw/zinc/25/70/52/343257052.db2.gz IGLHZZOYILHVDL-ZETCQYMHSA-N 0 0 168.196 0.926 10 0 ACAERN C[C@@H](O)c1nnc2cc(Cl)ncn12 43647147 343257763 /nfs/dbraw/zinc/25/77/63/343257763.db2.gz KUPXTQFYMGTZCE-SCSAIBSYSA-N 0 0 198.613 0.831 10 0 ACAERN CCCc1nnc([C@H](C)O)[nH]1 43647129 343257782 /nfs/dbraw/zinc/25/77/82/343257782.db2.gz QLWNZVVEHCZSMZ-YFKPBYRVSA-N 0 0 155.201 0.811 10 0 ACAERN C[C@H](O)c1nnc(C2CC2)[nH]1 43647130 343257784 /nfs/dbraw/zinc/25/77/84/343257784.db2.gz WBFDNIODEJSEDW-BYPYZUCNSA-N 0 0 153.185 0.735 10 0 ACAERN C[C@H](O)c1nc([C@H]2CCCCN2)no1 43647206 343258077 /nfs/dbraw/zinc/25/80/77/343258077.db2.gz HYPQYNWRFJGNHX-NKWVEPMBSA-N 0 0 197.238 0.938 10 0 ACAERN Cc1cc(N)n(C[C@H]2CCOC2)n1 43664555 343258758 /nfs/dbraw/zinc/25/87/58/343258758.db2.gz RBVRLYOABJHINI-MRVPVSSYSA-N 0 0 181.239 0.810 10 0 ACAERN C[C@H]1CCCC[N@@H+]1C[C@H](N)C(=O)[O-] 43699902 343258766 /nfs/dbraw/zinc/25/87/66/343258766.db2.gz WXIDTYKVLYVDEZ-YUMQZZPRSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@H](O)[C@H](C)n1ccnc1 44180533 343261426 /nfs/dbraw/zinc/26/14/26/343261426.db2.gz OCWNCZOUDLSMHW-BQBZGAKWSA-N 0 0 140.186 0.825 10 0 ACAERN Cc1nccn1[C@H]1COCC[C@@H]1O 44180862 343261839 /nfs/dbraw/zinc/26/18/39/343261839.db2.gz CZAMRRBTQKBUSB-IUCAKERBSA-N 0 0 182.223 0.514 10 0 ACAERN Cc1cc(C)n([C@@H]2COCC[C@@H]2O)n1 44181166 343261841 /nfs/dbraw/zinc/26/18/41/343261841.db2.gz GZRWBQCTWMUSMZ-ZJUUUORDSA-N 0 0 196.250 0.822 10 0 ACAERN Cc1nccn1CC[C@@H](C)O 44180847 343261848 /nfs/dbraw/zinc/26/18/48/343261848.db2.gz VFMBVPMDJSOGHQ-SSDOTTSWSA-N 0 0 154.213 0.962 10 0 ACAERN Cc1nccn1[C@@H]1COCC[C@H]1O 44180864 343261854 /nfs/dbraw/zinc/26/18/54/343261854.db2.gz CZAMRRBTQKBUSB-RKDXNWHRSA-N 0 0 182.223 0.514 10 0 ACAERN C[C@H](O)[C@@H](C)n1cccn1 44182578 343261885 /nfs/dbraw/zinc/26/18/85/343261885.db2.gz ULGJOEWCEFSEKE-RQJHMYQMSA-N 0 0 140.186 0.825 10 0 ACAERN Cc1cc(C)n([C@H]2COCC[C@H]2O)n1 44181172 343261886 /nfs/dbraw/zinc/26/18/86/343261886.db2.gz GZRWBQCTWMUSMZ-VHSXEESVSA-N 0 0 196.250 0.822 10 0 ACAERN Cc1cc(C)n([C@H]2COCC[C@@H]2O)n1 44181168 343261887 /nfs/dbraw/zinc/26/18/87/343261887.db2.gz GZRWBQCTWMUSMZ-UWVGGRQHSA-N 0 0 196.250 0.822 10 0 ACAERN CC(C)(C)[C@H](O)CN1C(=O)CCC1=O 44180796 343261892 /nfs/dbraw/zinc/26/18/92/343261892.db2.gz DHYZCTAONUAXRG-SSDOTTSWSA-N 0 0 199.250 0.542 10 0 ACAERN [NH3+][C@H](Cc1n[nH]cc1Cl)C(=O)[O-] 44287507 343263199 /nfs/dbraw/zinc/26/31/99/343263199.db2.gz VPTOPVXPTWUTKE-SCSAIBSYSA-N 0 0 189.602 0.018 10 0 ACAERN Cc1csc(/C=C/C(N)=O)n1 44261933 343263205 /nfs/dbraw/zinc/26/32/05/343263205.db2.gz CCDHFMCAVPHEAJ-NSCUHMNNSA-N 0 0 168.221 0.950 10 0 ACAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])c(C)n1C 44292343 343263646 /nfs/dbraw/zinc/26/36/46/343263646.db2.gz ODUQFFJAQHMDEW-SECBINFHSA-N 0 0 196.250 0.596 10 0 ACAERN Cc1cccc(=O)n1C[C@@H](C)O 44342013 343263660 /nfs/dbraw/zinc/26/36/60/343263660.db2.gz GBDVKXHUNJECCZ-MRVPVSSYSA-N 0 0 167.208 0.538 10 0 ACAERN NC(=S)NCC[C@H]1CCCO1 44510568 343267278 /nfs/dbraw/zinc/26/72/78/343267278.db2.gz MLIOSGGJKVSOSF-ZCFIWIBFSA-N 0 0 174.269 0.389 10 0 ACAERN NC(=S)NCC[C@@H]1CCCO1 44510569 343267283 /nfs/dbraw/zinc/26/72/83/343267283.db2.gz MLIOSGGJKVSOSF-LURJTMIESA-N 0 0 174.269 0.389 10 0 ACAERN CCn1cc([C@@H](C)NN)cn1 44500865 343267309 /nfs/dbraw/zinc/26/73/09/343267309.db2.gz XIKZWFSERUOKOY-ZCFIWIBFSA-N 0 0 154.217 0.427 10 0 ACAERN CCn1cc([C@H](C)NN)cn1 44500867 343267327 /nfs/dbraw/zinc/26/73/27/343267327.db2.gz XIKZWFSERUOKOY-LURJTMIESA-N 0 0 154.217 0.427 10 0 ACAERN CCc1cnc(N)c(C(=O)OC)n1 45814524 343272331 /nfs/dbraw/zinc/27/23/31/343272331.db2.gz LABCVBWADPUJTM-UHFFFAOYSA-N 0 0 181.195 0.408 10 0 ACAERN Cc1nc2cc(N)ccc2[nH]c1=O 45814372 343272371 /nfs/dbraw/zinc/27/23/71/343272371.db2.gz RQKMMVUSZOOBEU-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN Cc1nc2c(N)c[nH]c2c(=O)[nH]1 45814661 343272398 /nfs/dbraw/zinc/27/23/98/343272398.db2.gz KMDVEUYTBVKUOA-UHFFFAOYSA-N 0 0 164.168 0.142 10 0 ACAERN CN1C(=O)c2c[nH]cc2C1=O 45802993 343272448 /nfs/dbraw/zinc/27/24/48/343272448.db2.gz CHAQKKNTBVCPFB-UHFFFAOYSA-N 0 0 150.137 0.241 10 0 ACAERN Cc1nc2c(N)cccc2[nH]c1=O 45814375 343272451 /nfs/dbraw/zinc/27/24/51/343272451.db2.gz JFQNKMWGSLOOEY-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN Nc1c[nH]c2ncc(O)cc12 44712769 343268381 /nfs/dbraw/zinc/26/83/81/343268381.db2.gz KDGSCLOLZFAOLX-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1cc[nH+]c2c(C(=O)[O-])c[nH]c12 44713055 343268561 /nfs/dbraw/zinc/26/85/61/343268561.db2.gz CSHWUCUTOBUEFD-UHFFFAOYSA-N 0 0 177.163 0.843 10 0 ACAERN Cc1ccc2c(c1)nnn2N 48643409 343275197 /nfs/dbraw/zinc/27/51/97/343275197.db2.gz JBVYLUVLPCMTBD-UHFFFAOYSA-N 0 0 148.169 0.454 10 0 ACAERN OCCN(CCO)c1ccccc1F 49811967 343277326 /nfs/dbraw/zinc/27/73/26/343277326.db2.gz NUDGYWFGXMQUCI-UHFFFAOYSA-N 0 0 199.225 0.617 10 0 ACAERN C[C@H](C(N)=O)N(C)c1ccccc1N 50014917 343277625 /nfs/dbraw/zinc/27/76/25/343277625.db2.gz JBVOFJGXMLCEAA-SSDOTTSWSA-N 0 0 193.250 0.579 10 0 ACAERN Cc1n[nH]c(C(=O)NC(C)C)c1N 50305270 343281099 /nfs/dbraw/zinc/28/10/99/343281099.db2.gz XJSZFBXOFLTNFC-UHFFFAOYSA-N 0 0 182.227 0.439 10 0 ACAERN C[C@H]1C[C@H]1c1nnc(CN)o1 50283462 343281113 /nfs/dbraw/zinc/28/11/13/343281113.db2.gz SMERHGTYHFLRGR-CRCLSJGQSA-N 0 0 153.185 0.652 10 0 ACAERN CC[C@H](C)NC(=O)c1[nH]nc(C)c1N 50305275 343281119 /nfs/dbraw/zinc/28/11/19/343281119.db2.gz CCMPWBQOQLYVBF-YFKPBYRVSA-N 0 0 196.254 0.829 10 0 ACAERN Cc1ccc(-c2nnc(CN)o2)cn1 50273205 343281121 /nfs/dbraw/zinc/28/11/21/343281121.db2.gz PMWQBCGFZJYVRH-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN Cc1[nH]nc(C(=O)N(C)C(C)C)c1N 50305298 343281140 /nfs/dbraw/zinc/28/11/40/343281140.db2.gz XTICISIBCNAUBA-UHFFFAOYSA-N 0 0 196.254 0.781 10 0 ACAERN Cc1ncsc1-c1nnc(CN)o1 50283433 343281143 /nfs/dbraw/zinc/28/11/43/343281143.db2.gz FVKQTEXBVRGONL-UHFFFAOYSA-N 0 0 196.235 0.960 10 0 ACAERN C[C@H](N)c1nnc([C@@H]2CCOC2)o1 50284346 343281151 /nfs/dbraw/zinc/28/11/51/343281151.db2.gz CCTOQHWKWMRWPT-NTSWFWBYSA-N 0 0 183.211 0.593 10 0 ACAERN Cc1n[nH]c(C(=O)NC2CC2)c1N 50305276 343281155 /nfs/dbraw/zinc/28/11/55/343281155.db2.gz KJOMWRJIZNXQKL-UHFFFAOYSA-N 0 0 180.211 0.193 10 0 ACAERN CCc1[nH]nc(C(=O)N(C)C)c1N 50306850 343281164 /nfs/dbraw/zinc/28/11/64/343281164.db2.gz RXUJTHXEQZRQHG-UHFFFAOYSA-N 0 0 182.227 0.256 10 0 ACAERN CCC(=O)CN1CCCS1(=O)=O 50180929 343279134 /nfs/dbraw/zinc/27/91/34/343279134.db2.gz PVNUXFIJQOTBEH-UHFFFAOYSA-N 0 0 191.252 0.001 10 0 ACAERN COc1ccc([C@@](C)(O)C(N)=O)cc1 50976547 343287435 /nfs/dbraw/zinc/28/74/35/343287435.db2.gz GZIIRGFHMSIPDS-SNVBAGLBSA-N 0 0 195.218 0.388 10 0 ACAERN CSc1ccc([C@@H](O)C(N)=O)cc1 50976796 343287460 /nfs/dbraw/zinc/28/74/60/343287460.db2.gz SKVZTFPEQSJFPC-MRVPVSSYSA-N 0 0 197.259 0.927 10 0 ACAERN C[C@](O)(C(N)=O)c1ccccc1F 50976696 343287490 /nfs/dbraw/zinc/28/74/90/343287490.db2.gz YJAFCEUAPRYFPE-SECBINFHSA-N 0 0 183.182 0.519 10 0 ACAERN CCC1CCC(O)(C(N)=O)CC1 50976693 343287491 /nfs/dbraw/zinc/28/74/91/343287491.db2.gz OGIIVMUBZPHKAV-UHFFFAOYSA-N 0 0 171.240 0.803 10 0 ACAERN NC(=O)[C@]1(O)CCOc2ccccc21 50977305 343287493 /nfs/dbraw/zinc/28/74/93/343287493.db2.gz XBAFJETZAUTJQE-JTQLQIEISA-N 0 0 193.202 0.142 10 0 ACAERN CSc1ccc([C@H](O)C(N)=O)cc1 50976793 343287494 /nfs/dbraw/zinc/28/74/94/343287494.db2.gz SKVZTFPEQSJFPC-QMMMGPOBSA-N 0 0 197.259 0.927 10 0 ACAERN C[C@](O)(C(N)=O)c1ccc(O)cc1 50976583 343287495 /nfs/dbraw/zinc/28/74/95/343287495.db2.gz XRJNNSNCTCKIJD-SECBINFHSA-N 0 0 181.191 0.085 10 0 ACAERN C[C@@H]1CCC[C@@](O)(C(N)=O)C1 50977387 343287496 /nfs/dbraw/zinc/28/74/96/343287496.db2.gz WBNMRVWGINCTLJ-SVRRBLITSA-N 0 0 157.213 0.413 10 0 ACAERN Cc1ccc([C@@](C)(O)C(N)=O)cc1 50976579 343287497 /nfs/dbraw/zinc/28/74/97/343287497.db2.gz OCPULVWHOOQSQG-SNVBAGLBSA-N 0 0 179.219 0.688 10 0 ACAERN COc1ccccc1[C@](C)(O)C(N)=O 50976499 343287498 /nfs/dbraw/zinc/28/74/98/343287498.db2.gz PHKXEFZDZFRIDL-JTQLQIEISA-N 0 0 195.218 0.388 10 0 ACAERN Cc1cc(C)cc([C@@H](O)C(N)=O)c1 50977636 343287499 /nfs/dbraw/zinc/28/74/99/343287499.db2.gz ARQNDDOTSDBJRY-SECBINFHSA-N 0 0 179.219 0.822 10 0 ACAERN C[C@@](O)(C(N)=O)c1ccccc1F 50976697 343287500 /nfs/dbraw/zinc/28/75/00/343287500.db2.gz YJAFCEUAPRYFPE-VIFPVBQESA-N 0 0 183.182 0.519 10 0 ACAERN Cc1ccc([C@](C)(O)C(N)=O)cc1 50976575 343287501 /nfs/dbraw/zinc/28/75/01/343287501.db2.gz OCPULVWHOOQSQG-JTQLQIEISA-N 0 0 179.219 0.688 10 0 ACAERN COc1ccc([C@](C)(O)C(N)=O)cc1 50976550 343287503 /nfs/dbraw/zinc/28/75/03/343287503.db2.gz GZIIRGFHMSIPDS-JTQLQIEISA-N 0 0 195.218 0.388 10 0 ACAERN NC(=O)[C@@]1(O)CCCc2ccccc21 50976819 343287504 /nfs/dbraw/zinc/28/75/04/343287504.db2.gz FZTNZTXIYGFQEE-LLVKDONJSA-N 0 0 191.230 0.696 10 0 ACAERN C[C@@H]1CCCC[C@@]1(O)C(N)=O 50977358 343287505 /nfs/dbraw/zinc/28/75/05/343287505.db2.gz SQDQEBRCEDZUCC-SVRRBLITSA-N 0 0 157.213 0.413 10 0 ACAERN Cc1ccsc1[C@@H](O)C(N)=O 50977541 343287507 /nfs/dbraw/zinc/28/75/07/343287507.db2.gz QHLYRSDOPGWRKB-RXMQYKEDSA-N 0 0 171.221 0.575 10 0 ACAERN NC(=O)[C@]1(O)CCc2ccccc21 50976557 343287508 /nfs/dbraw/zinc/28/75/08/343287508.db2.gz XMDHRJRKXXRKGJ-JTQLQIEISA-N 0 0 177.203 0.306 10 0 ACAERN C[C@](O)(C(N)=O)c1cccc(O)c1 50976615 343287510 /nfs/dbraw/zinc/28/75/10/343287510.db2.gz UEUGNGTXJXVOHA-SECBINFHSA-N 0 0 181.191 0.085 10 0 ACAERN Cc1ccc([C@@](C)(O)C(N)=O)c(C)c1 50977452 343287512 /nfs/dbraw/zinc/28/75/12/343287512.db2.gz GXKQEYLRGLGZOK-LLVKDONJSA-N 0 0 193.246 0.996 10 0 ACAERN NC(=O)[C@]1(O)CCCc2ccccc21 50976823 343287514 /nfs/dbraw/zinc/28/75/14/343287514.db2.gz FZTNZTXIYGFQEE-NSHDSACASA-N 0 0 191.230 0.696 10 0 ACAERN C[C@@H]1CCCC[C@]1(O)C(N)=O 50977352 343287515 /nfs/dbraw/zinc/28/75/15/343287515.db2.gz SQDQEBRCEDZUCC-HTRCEHHLSA-N 0 0 157.213 0.413 10 0 ACAERN Cc1ccc([C@@H](O)C(N)=O)c(C)c1 50976880 343287516 /nfs/dbraw/zinc/28/75/16/343287516.db2.gz BGUPFEGCKSAKRL-SECBINFHSA-N 0 0 179.219 0.822 10 0 ACAERN Cc1ccc([C@](C)(O)C(N)=O)cc1C 50976729 343287517 /nfs/dbraw/zinc/28/75/17/343287517.db2.gz UJMCMUJERPDXMF-NSHDSACASA-N 0 0 193.246 0.996 10 0 ACAERN NC(=O)[C@@]1(O)CCc2ccccc21 50976554 343287518 /nfs/dbraw/zinc/28/75/18/343287518.db2.gz XMDHRJRKXXRKGJ-SNVBAGLBSA-N 0 0 177.203 0.306 10 0 ACAERN Cc1cccc([C@@](C)(O)C(N)=O)c1 50977586 343287520 /nfs/dbraw/zinc/28/75/20/343287520.db2.gz NITBLVNIRQXAEK-SNVBAGLBSA-N 0 0 179.219 0.688 10 0 ACAERN Cc1cccc([C@H](O)C(N)=O)c1 50976846 343287521 /nfs/dbraw/zinc/28/75/21/343287521.db2.gz VKHFIRDATYLGIW-QMMMGPOBSA-N 0 0 165.192 0.514 10 0 ACAERN Cc1ccc([C@H](O)C(N)=O)cc1C 50977211 343287522 /nfs/dbraw/zinc/28/75/22/343287522.db2.gz BXTJZSRZTXEUSY-VIFPVBQESA-N 0 0 179.219 0.822 10 0 ACAERN C[C@@H]1CCC[C@](O)(C(N)=O)C1 50977381 343287524 /nfs/dbraw/zinc/28/75/24/343287524.db2.gz WBNMRVWGINCTLJ-HTRCEHHLSA-N 0 0 157.213 0.413 10 0 ACAERN Cc1cccc([C@H](O)C(N)=O)c1C 50977605 343287525 /nfs/dbraw/zinc/28/75/25/343287525.db2.gz LXPHSCNJPINHHI-VIFPVBQESA-N 0 0 179.219 0.822 10 0 ACAERN NC(=O)[C@@H](O)c1cccs1 50977523 343287527 /nfs/dbraw/zinc/28/75/27/343287527.db2.gz NTYWHFRNLMJEIS-YFKPBYRVSA-N 0 0 157.194 0.267 10 0 ACAERN Cc1ccc([C@H](O)C(N)=O)c(C)c1 50976877 343287529 /nfs/dbraw/zinc/28/75/29/343287529.db2.gz BGUPFEGCKSAKRL-VIFPVBQESA-N 0 0 179.219 0.822 10 0 ACAERN C[C@@](O)(C(N)=O)c1cccc(O)c1 50976617 343287530 /nfs/dbraw/zinc/28/75/30/343287530.db2.gz UEUGNGTXJXVOHA-VIFPVBQESA-N 0 0 181.191 0.085 10 0 ACAERN Cc1ccc(C)c([C@](C)(O)C(N)=O)c1 50977459 343287531 /nfs/dbraw/zinc/28/75/31/343287531.db2.gz ICKMVRCWRTWGQW-NSHDSACASA-N 0 0 193.246 0.996 10 0 ACAERN NC(=O)C1(O)CCCCCCC1 50976687 343287533 /nfs/dbraw/zinc/28/75/33/343287533.db2.gz PXEDSMAROLECNZ-UHFFFAOYSA-N 0 0 171.240 0.947 10 0 ACAERN Cc1ccc([C@@](C)(O)C(N)=O)cc1C 50976732 343287536 /nfs/dbraw/zinc/28/75/36/343287536.db2.gz UJMCMUJERPDXMF-LLVKDONJSA-N 0 0 193.246 0.996 10 0 ACAERN Cc1cccc([C@](C)(O)C(N)=O)c1 50977583 343287537 /nfs/dbraw/zinc/28/75/37/343287537.db2.gz NITBLVNIRQXAEK-JTQLQIEISA-N 0 0 179.219 0.688 10 0 ACAERN CCC(CC)[C@H](O)C(N)=O 50977593 343287539 /nfs/dbraw/zinc/28/75/39/343287539.db2.gz CDYHQURUQWIJIP-LURJTMIESA-N 0 0 145.202 0.269 10 0 ACAERN CCc1ccc([C@](C)(O)C(N)=O)cc1 50977315 343287541 /nfs/dbraw/zinc/28/75/41/343287541.db2.gz OHEBNHRNGXLAIE-NSHDSACASA-N 0 0 193.246 0.942 10 0 ACAERN C[C@H]1CCC[C@@](O)(C(N)=O)C1 50977389 343287544 /nfs/dbraw/zinc/28/75/44/343287544.db2.gz WBNMRVWGINCTLJ-XPUUQOCRSA-N 0 0 157.213 0.413 10 0 ACAERN CCc1ccc([C@@](C)(O)C(N)=O)cc1 50977318 343287546 /nfs/dbraw/zinc/28/75/46/343287546.db2.gz OHEBNHRNGXLAIE-LLVKDONJSA-N 0 0 193.246 0.942 10 0 ACAERN Cc1ccccc1[C@@](C)(O)C(N)=O 50976623 343287548 /nfs/dbraw/zinc/28/75/48/343287548.db2.gz XUTOWLVSDDJCNB-SNVBAGLBSA-N 0 0 179.219 0.688 10 0 ACAERN Cc1ccccc1[C@](C)(O)C(N)=O 50976620 343287549 /nfs/dbraw/zinc/28/75/49/343287549.db2.gz XUTOWLVSDDJCNB-JTQLQIEISA-N 0 0 179.219 0.688 10 0 ACAERN Cc1cc([C@@H](O)C(N)=O)c(C)s1 50977674 343287832 /nfs/dbraw/zinc/28/78/32/343287832.db2.gz LIZKXQRKUVPRGT-SSDOTTSWSA-N 0 0 185.248 0.884 10 0 ACAERN Cc1nc(Cn2ccnc2C=O)no1 51003319 343287899 /nfs/dbraw/zinc/28/78/99/343287899.db2.gz CELSIPFQFFRLNY-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN CC[S@@](=O)c1ccncc1N 50477868 343283199 /nfs/dbraw/zinc/28/31/99/343283199.db2.gz FCUHEDOBAARIFU-NSHDSACASA-N 0 0 170.237 0.791 10 0 ACAERN C[S@](=O)c1ccncc1N 50478523 343283205 /nfs/dbraw/zinc/28/32/05/343283205.db2.gz GUJQSGQHLCYPCU-SNVBAGLBSA-N 0 0 156.210 0.401 10 0 ACAERN C[C@H](O)[C@@H](C)Cc1cnn(C)c1 50543715 343284337 /nfs/dbraw/zinc/28/43/37/343284337.db2.gz SYEZQKXZOHTSDY-YUMQZZPRSA-N 0 0 168.240 0.980 10 0 ACAERN CC(C)[C@H](Nc1[nH+]ccn1C)C(=O)[O-] 50605242 343285184 /nfs/dbraw/zinc/28/51/84/343285184.db2.gz VVCKBOZAUOYOPF-ZETCQYMHSA-N 0 0 197.238 0.941 10 0 ACAERN C[C@H](CC(=O)[O-])Nc1[nH+]ccn1C 50605063 343285213 /nfs/dbraw/zinc/28/52/13/343285213.db2.gz MRMCUUYVHAKWBE-ZCFIWIBFSA-N 0 0 183.211 0.695 10 0 ACAERN CCCNC(=O)c1ccc(NC)nn1 50724336 343285801 /nfs/dbraw/zinc/28/58/01/343285801.db2.gz SQRDJHMFOXPYFN-UHFFFAOYSA-N 0 0 194.238 0.658 10 0 ACAERN Cc1cc(F)ccc1[C@@H](O)C(N)=O 50976434 343287086 /nfs/dbraw/zinc/28/70/86/343287086.db2.gz WKHOBRJYYTUPMS-MRVPVSSYSA-N 0 0 183.182 0.653 10 0 ACAERN Cc1cc([C@H](O)C(N)=O)ccc1F 50976425 343287186 /nfs/dbraw/zinc/28/71/86/343287186.db2.gz OZJMRMQKJGMDAE-QMMMGPOBSA-N 0 0 183.182 0.653 10 0 ACAERN COc1ccc([C@@H](O)C(N)=O)cc1C 50976422 343287219 /nfs/dbraw/zinc/28/72/19/343287219.db2.gz HVLBSAFWRRVEJC-SECBINFHSA-N 0 0 195.218 0.522 10 0 ACAERN CN(C)C(=O)c1ccccc1NN 51093603 343288660 /nfs/dbraw/zinc/28/86/60/343288660.db2.gz JZKZHTWJNAUZTO-UHFFFAOYSA-N 0 0 179.223 0.674 10 0 ACAERN CN(C)C(=O)c1ccc(NN)cc1 51093601 343288706 /nfs/dbraw/zinc/28/87/06/343288706.db2.gz RXITZLGTAWMNDF-UHFFFAOYSA-N 0 0 179.223 0.674 10 0 ACAERN CCCNC(=O)c1cccc(NN)n1 51093769 343288729 /nfs/dbraw/zinc/28/87/29/343288729.db2.gz WNKOVYQVBMQGOH-UHFFFAOYSA-N 0 0 194.238 0.507 10 0 ACAERN CC(C)NC(=O)c1cc(NN)ccn1 51095433 343289224 /nfs/dbraw/zinc/28/92/24/343289224.db2.gz IKDIKSQLNOBQEC-UHFFFAOYSA-N 0 0 194.238 0.505 10 0 ACAERN COCc1nc(C)cc(NN)n1 51152413 343289239 /nfs/dbraw/zinc/28/92/39/343289239.db2.gz WWXKSQXTYYZNJT-UHFFFAOYSA-N 0 0 168.200 0.217 10 0 ACAERN NNc1ccnc(-c2ncccn2)n1 51153517 343289255 /nfs/dbraw/zinc/28/92/55/343289255.db2.gz BKACLZQWXJRBCG-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN CNC(=O)c1cc(Cl)ccc1NN 51095652 343289262 /nfs/dbraw/zinc/28/92/62/343289262.db2.gz KWOARBNZJNTLGB-UHFFFAOYSA-N 0 0 199.641 0.985 10 0 ACAERN Cc1noc(Cn2ccnc2C=O)n1 51003318 343287921 /nfs/dbraw/zinc/28/79/21/343287921.db2.gz KEIULYVZYRHTGX-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN OCc1nccn1Cc1cscn1 51003755 343287928 /nfs/dbraw/zinc/28/79/28/343287928.db2.gz YFUZGLSTEGFCNL-UHFFFAOYSA-N 0 0 195.247 0.880 10 0 ACAERN Cn1ccnc1Cn1ccnc1CO 51003721 343287941 /nfs/dbraw/zinc/28/79/41/343287941.db2.gz JJPMMOPWANMYFR-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ncccc1C 51041074 343288265 /nfs/dbraw/zinc/28/82/65/343288265.db2.gz BOVOGRXCELYLKS-MRVPVSSYSA-N 0 0 193.250 0.936 10 0 ACAERN Cc1cccnc1NCC(N)=O 51040840 343288295 /nfs/dbraw/zinc/28/82/95/343288295.db2.gz MDUJKULLLMGJSR-UHFFFAOYSA-N 0 0 165.196 0.287 10 0 ACAERN OCc1cccc(-n2ccnc2)n1 51042537 343288297 /nfs/dbraw/zinc/28/82/97/343288297.db2.gz DLPMDARQXQBSEB-UHFFFAOYSA-N 0 0 175.191 0.760 10 0 ACAERN Cc1cccnc1N[C@H](C)C(N)=O 51040934 343288316 /nfs/dbraw/zinc/28/83/16/343288316.db2.gz ZUWLVSZCDUOERI-SSDOTTSWSA-N 0 0 179.223 0.676 10 0 ACAERN Cc1cccnc1N[C@@H](C)C(N)=O 51040933 343288327 /nfs/dbraw/zinc/28/83/27/343288327.db2.gz ZUWLVSZCDUOERI-ZETCQYMHSA-N 0 0 179.223 0.676 10 0 ACAERN Cc1nn(C)c(N(C)C[C@@H](C)O)c1N 51819835 343294218 /nfs/dbraw/zinc/29/42/18/343294218.db2.gz ZRKVDFLSKBGPHL-ZCFIWIBFSA-N 0 0 198.270 0.128 10 0 ACAERN C[C@H](O)CN(C)c1ncccc1N 51819549 343294253 /nfs/dbraw/zinc/29/42/53/343294253.db2.gz SATPSVKYTUCRNQ-ZETCQYMHSA-N 0 0 181.239 0.481 10 0 ACAERN C[N@@H+]1CCCN(C/C=C/C(=O)[O-])CC1 51859431 343294504 /nfs/dbraw/zinc/29/45/04/343294504.db2.gz KCWUPSOBWODINL-DUXPYHPUSA-N 0 0 198.266 0.265 10 0 ACAERN CC(C)NCc1ncon1 51860941 343294613 /nfs/dbraw/zinc/29/46/13/343294613.db2.gz DWRAANYZLSKVJJ-UHFFFAOYSA-N 0 0 141.174 0.568 10 0 ACAERN C[C@H](CO)Nc1ccnc(Cl)n1 51849506 343294634 /nfs/dbraw/zinc/29/46/34/343294634.db2.gz JBHBOZWDEPQOTK-RXMQYKEDSA-N 0 0 187.630 0.923 10 0 ACAERN OC[C@@H]1CCN(CC(F)F)C1 51886790 343294912 /nfs/dbraw/zinc/29/49/12/343294912.db2.gz HBJUMKGOIISMBX-ZCFIWIBFSA-N 0 0 165.183 0.566 10 0 ACAERN OC[C@@H]1CCN(c2ccncn2)C1 51886524 343294999 /nfs/dbraw/zinc/29/49/99/343294999.db2.gz FHOMWGLSPDTFKB-MRVPVSSYSA-N 0 0 179.223 0.295 10 0 ACAERN C[C@@]1(c2cccnc2)NCCNC1=O 51924584 343295419 /nfs/dbraw/zinc/29/54/19/343295419.db2.gz RCUMUYUKTPJQNH-JTQLQIEISA-N 0 0 191.234 0.016 10 0 ACAERN C[C@]1(c2ccccc2)NCCNC1=O 51924618 343295705 /nfs/dbraw/zinc/29/57/05/343295705.db2.gz RGIMHSYGBHHKDJ-LLVKDONJSA-N 0 0 190.246 0.621 10 0 ACAERN C[C@]1(c2cccnc2)NCCNC1=O 51924586 343295765 /nfs/dbraw/zinc/29/57/65/343295765.db2.gz RCUMUYUKTPJQNH-SNVBAGLBSA-N 0 0 191.234 0.016 10 0 ACAERN Cc1ncn([C@@H]2COCC[C@H]2O)c1C 51927991 343296534 /nfs/dbraw/zinc/29/65/34/343296534.db2.gz UMLWOAKTCUYWFU-NXEZZACHSA-N 0 0 196.250 0.822 10 0 ACAERN Cc1ncn([C@H]2COCC[C@@H]2O)c1C 51927990 343296567 /nfs/dbraw/zinc/29/65/67/343296567.db2.gz UMLWOAKTCUYWFU-UWVGGRQHSA-N 0 0 196.250 0.822 10 0 ACAERN CC1=CC(=O)N(C2CCC2)C1=O 52211147 343302357 /nfs/dbraw/zinc/30/23/57/343302357.db2.gz IFIOFMOVNACHQP-UHFFFAOYSA-N 0 0 165.192 0.854 10 0 ACAERN C[C@H]1C[C@@H]1Nc1ncc(N)cn1 52273379 343303363 /nfs/dbraw/zinc/30/33/63/343303363.db2.gz GSBLOINVDDQCKV-FSPLSTOPSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H]1C[C@H]1Nc1ncc(N)cn1 52273383 343303366 /nfs/dbraw/zinc/30/33/66/343303366.db2.gz GSBLOINVDDQCKV-CAHLUQPWSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cncc2nnnn12 52290775 343304545 /nfs/dbraw/zinc/30/45/45/343304545.db2.gz CJHUXNVHVHUKQM-RITPCOANSA-N 0 0 190.210 0.340 10 0 ACAERN C[C@H]1C[C@H]1Nc1cncc2nnnn12 52290785 343304646 /nfs/dbraw/zinc/30/46/46/343304646.db2.gz CJHUXNVHVHUKQM-NTSWFWBYSA-N 0 0 190.210 0.340 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)[C@@H](C)C(N)=S 52292346 343304987 /nfs/dbraw/zinc/30/49/87/343304987.db2.gz XFJHZVUAWUETCX-HCWXCVPCSA-N 0 0 186.280 0.433 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)CC(N)=S 52292238 343304992 /nfs/dbraw/zinc/30/49/92/343304992.db2.gz NBMNUXHMRKMBBS-UHNVWZDZSA-N 0 0 172.253 0.187 10 0 ACAERN C[C@H](C(=O)N[C@H]1C[C@H]1C)C(N)=S 52292337 343305024 /nfs/dbraw/zinc/30/50/24/343305024.db2.gz XFJHZVUAWUETCX-SRQIZXRXSA-N 0 0 186.280 0.433 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1c[nH]nc1N 52298184 343305210 /nfs/dbraw/zinc/30/52/10/343305210.db2.gz XMIKYEBOAKJGPG-NJGYIYPDSA-N 0 0 180.211 0.130 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)n1ccnc1 52295731 343305216 /nfs/dbraw/zinc/30/52/16/343305216.db2.gz BTMTZORZZHWVFP-NKWVEPMBSA-N 0 0 165.196 0.849 10 0 ACAERN C=CC(=O)N[C@@H]1C[C@@H]1C 52276891 343303714 /nfs/dbraw/zinc/30/37/14/343303714.db2.gz CMNZQQXSPAWNSN-NTSWFWBYSA-N 0 0 125.171 0.697 10 0 ACAERN C=CC(=O)N[C@H]1C[C@@H]1C 52276885 343303723 /nfs/dbraw/zinc/30/37/23/343303723.db2.gz CMNZQQXSPAWNSN-WDSKDSINSA-N 0 0 125.171 0.697 10 0 ACAERN C[C@H]([NH2+][C@H]1C[C@@H]1C)C(=O)[O-] 52276941 343303732 /nfs/dbraw/zinc/30/37/32/343303732.db2.gz APSMAUOVRCWKLL-ZLUOBGJFSA-N 0 0 143.186 0.458 10 0 ACAERN C[C@H]([NH2+][C@@H]1C[C@@H]1C)C(=O)[O-] 52276946 343303733 /nfs/dbraw/zinc/30/37/33/343303733.db2.gz APSMAUOVRCWKLL-HCWXCVPCSA-N 0 0 143.186 0.458 10 0 ACAERN C=CC(=O)N[C@@H]1C[C@H]1C 52276888 343303739 /nfs/dbraw/zinc/30/37/39/343303739.db2.gz CMNZQQXSPAWNSN-PHDIDXHHSA-N 0 0 125.171 0.697 10 0 ACAERN C[C@H]([NH2+][C@H]1C[C@H]1C)C(=O)[O-] 52276938 343303752 /nfs/dbraw/zinc/30/37/52/343303752.db2.gz APSMAUOVRCWKLL-SRQIZXRXSA-N 0 0 143.186 0.458 10 0 ACAERN C=CC(=O)N[C@H]1C[C@H]1C 52276883 343303809 /nfs/dbraw/zinc/30/38/09/343303809.db2.gz CMNZQQXSPAWNSN-RITPCOANSA-N 0 0 125.171 0.697 10 0 ACAERN C[C@H]1C[C@H]1N1CCC(=O)C1=O 52288698 343304105 /nfs/dbraw/zinc/30/41/05/343304105.db2.gz VISMZQLUEVHSQR-NTSWFWBYSA-N 0 0 153.181 0.196 10 0 ACAERN C[C@H]1C[C@@H]1[NH2+]CC(=O)[O-] 52287378 343304159 /nfs/dbraw/zinc/30/41/59/343304159.db2.gz LRODEGCZEYXYPD-WHFBIAKZSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@H]1C[C@H]1[NH2+]CC(=O)[O-] 52287383 343304178 /nfs/dbraw/zinc/30/41/78/343304178.db2.gz LRODEGCZEYXYPD-CRCLSJGQSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@H]1C[C@H]1NC(N)=O 52278806 343304196 /nfs/dbraw/zinc/30/41/96/343304196.db2.gz DEQVVJXPFXGTRV-IUYQGCFVSA-N 0 0 114.148 0.063 10 0 ACAERN COC[C@@H](C)NCc1nc(C)no1 52684355 343306648 /nfs/dbraw/zinc/30/66/48/343306648.db2.gz BUARYCALOMFAFK-ZCFIWIBFSA-N 0 0 185.227 0.503 10 0 ACAERN CC(C)(C)[C@@H](O)CS(C)(=O)=O 52788710 343307122 /nfs/dbraw/zinc/30/71/22/343307122.db2.gz IODIENBMMYCZAE-LURJTMIESA-N 0 0 180.269 0.438 10 0 ACAERN CCCNC(=O)CNc1cccnn1 52816077 343307744 /nfs/dbraw/zinc/30/77/44/343307744.db2.gz HYLDQXUNFGPZIP-UHFFFAOYSA-N 0 0 194.238 0.415 10 0 ACAERN N#CNC1CCCC1 52832008 343307745 /nfs/dbraw/zinc/30/77/45/343307745.db2.gz XGQQBTJUNKWDNT-UHFFFAOYSA-N 0 0 110.160 1.000 10 0 ACAERN OC[C@H]1CCCN1c1cccnn1 52831748 343307748 /nfs/dbraw/zinc/30/77/48/343307748.db2.gz HAMUORPSFSCZKB-MRVPVSSYSA-N 0 0 179.223 0.438 10 0 ACAERN N#CNCCc1cccnc1 52832472 343308173 /nfs/dbraw/zinc/30/81/73/343308173.db2.gz CLCJZHSECIVIQR-UHFFFAOYSA-N 0 0 147.181 0.695 10 0 ACAERN N#CNCc1ccncc1 52832263 343308174 /nfs/dbraw/zinc/30/81/74/343308174.db2.gz LPNXPSHEZARUOO-UHFFFAOYSA-N 0 0 133.154 0.652 10 0 ACAERN N#CNCCc1ccncc1 52832474 343308189 /nfs/dbraw/zinc/30/81/89/343308189.db2.gz WBJUMXOMZJVBNN-UHFFFAOYSA-N 0 0 147.181 0.695 10 0 ACAERN C[C@@H](NC#N)C1CC1 52832387 343308192 /nfs/dbraw/zinc/30/81/92/343308192.db2.gz IBYODVMQYOWSTQ-RXMQYKEDSA-N 0 0 110.160 0.856 10 0 ACAERN N#CN[C@@H]1CN2CCC1CC2 52832256 343308193 /nfs/dbraw/zinc/30/81/93/343308193.db2.gz LUVZRYUCUISDBG-MRVPVSSYSA-N 0 0 151.213 0.151 10 0 ACAERN N#CNC[C@H]1CCCOC1 52832546 343308195 /nfs/dbraw/zinc/30/81/95/343308195.db2.gz GAALYUNGUIBLLO-SSDOTTSWSA-N 0 0 140.186 0.484 10 0 ACAERN Cc1nccc(CNC#N)n1 52832543 343308196 /nfs/dbraw/zinc/30/81/96/343308196.db2.gz WNUMTRMYAHBIRX-UHFFFAOYSA-N 0 0 148.169 0.356 10 0 ACAERN N#CN[C@H]1CN2CCC1CC2 52832258 343308199 /nfs/dbraw/zinc/30/81/99/343308199.db2.gz LUVZRYUCUISDBG-QMMMGPOBSA-N 0 0 151.213 0.151 10 0 ACAERN C[C@H](Cn1cccn1)NC#N 52832653 343308537 /nfs/dbraw/zinc/30/85/37/343308537.db2.gz GFEYVFBCWAJOHU-SSDOTTSWSA-N 0 0 150.185 0.342 10 0 ACAERN N#CNCC[C@H]1CCCO1 52832577 343308540 /nfs/dbraw/zinc/30/85/40/343308540.db2.gz MTUACYJHAVPVBR-SSDOTTSWSA-N 0 0 140.186 0.626 10 0 ACAERN N#CNC[C@H]1CCOC1 52832576 343308543 /nfs/dbraw/zinc/30/85/43/343308543.db2.gz QRZIDIKHBJMUBZ-ZCFIWIBFSA-N 0 0 126.159 0.094 10 0 ACAERN C[C@@H](Cn1cccn1)NC#N 52832652 343308551 /nfs/dbraw/zinc/30/85/51/343308551.db2.gz GFEYVFBCWAJOHU-ZETCQYMHSA-N 0 0 150.185 0.342 10 0 ACAERN N#CN[C@@H]1CCCC[C@@H]1O 52833035 343308675 /nfs/dbraw/zinc/30/86/75/343308675.db2.gz LRINJFXPFJFDEJ-RQJHMYQMSA-N 0 0 140.186 0.361 10 0 ACAERN Cc1cccc(CNC#N)n1 52833010 343308704 /nfs/dbraw/zinc/30/87/04/343308704.db2.gz QQRARXCHHOYQJN-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN COC[C@H](C)CNC#N 52832957 343308706 /nfs/dbraw/zinc/30/87/06/343308706.db2.gz JCKQMOMLAVENNW-ZCFIWIBFSA-N 0 0 128.175 0.340 10 0 ACAERN C[C@@H]1C[C@H]1NC#N 52833052 343308738 /nfs/dbraw/zinc/30/87/38/343308738.db2.gz DYBWPGVIIUATQW-RFZPGFLSSA-N 0 0 96.133 0.465 10 0 ACAERN CCc1nc(CC)n(N)c1N 52838638 343310725 /nfs/dbraw/zinc/31/07/25/343310725.db2.gz KBGGGZGPUVTPFQ-UHFFFAOYSA-N 0 0 154.217 0.304 10 0 ACAERN CCc1nc(C2CC2)c(N)n1N 52838677 343310964 /nfs/dbraw/zinc/31/09/64/343310964.db2.gz FPQJMNBWBDGTBW-UHFFFAOYSA-N 0 0 166.228 0.619 10 0 ACAERN Cc1nc(C(C)(C)C)n(N)c1N 52839621 343311378 /nfs/dbraw/zinc/31/13/78/343311378.db2.gz KESGWEWOMXMDFO-UHFFFAOYSA-N 0 0 168.244 0.785 10 0 ACAERN COC[C@H](C)NCc1nc(C)no1 52684354 343306628 /nfs/dbraw/zinc/30/66/28/343306628.db2.gz BUARYCALOMFAFK-LURJTMIESA-N 0 0 185.227 0.503 10 0 ACAERN C[C@H]1CCC[C@](CO)(NC=O)C1 53107355 343312889 /nfs/dbraw/zinc/31/28/89/343312889.db2.gz YFKFRNYZHZSWML-IUCAKERBSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H]1CCC[C@](CO)(NC(N)=O)C1 53107767 343312903 /nfs/dbraw/zinc/31/29/03/343312903.db2.gz PSTQZJQLKGJLND-APPZFPTMSA-N 0 0 186.255 0.596 10 0 ACAERN CC1CCC(CO)(NC(N)=O)CC1 53107580 343312906 /nfs/dbraw/zinc/31/29/06/343312906.db2.gz GAGZHYYWZIWMFZ-UHFFFAOYSA-N 0 0 186.255 0.596 10 0 ACAERN COC[C@](C)(O)c1cnn(C)c1 53173264 343313284 /nfs/dbraw/zinc/31/32/84/343313284.db2.gz NYDCNURCADPBRN-QMMMGPOBSA-N 0 0 170.212 0.274 10 0 ACAERN CCOC(=O)C(C)(C)NCCOC 53257301 343313504 /nfs/dbraw/zinc/31/35/04/343313504.db2.gz OZISBTHBRFROLG-UHFFFAOYSA-N 0 0 189.255 0.564 10 0 ACAERN CC[C@H](C)c1nnc2n1CCNC2 53709490 343315091 /nfs/dbraw/zinc/31/50/91/343315091.db2.gz HZMZOWUGNVBOPX-ZETCQYMHSA-N 0 0 180.255 0.895 10 0 ACAERN C[C@@H]1CCC[C@](CO)(NC=O)C1 53107353 343312842 /nfs/dbraw/zinc/31/28/42/343312842.db2.gz YFKFRNYZHZSWML-BDAKNGLRSA-N 0 0 171.240 0.674 10 0 ACAERN O=c1ccnc(Cc2ccncc2)[nH]1 53133864 343312844 /nfs/dbraw/zinc/31/28/44/343312844.db2.gz PPLSWIDKKUBUSJ-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN C[C@H]1CCC[C@@](CO)(NC#N)C1 53125615 343312875 /nfs/dbraw/zinc/31/28/75/343312875.db2.gz ZYARILDIIAFTDU-DTWKUNHWSA-N 0 0 168.240 0.998 10 0 ACAERN C[C@H]1CCC[C@@](CO)(NC(N)=O)C1 53107765 343312879 /nfs/dbraw/zinc/31/28/79/343312879.db2.gz PSTQZJQLKGJLND-IONNQARKSA-N 0 0 186.255 0.596 10 0 ACAERN C[C@@H]1CCC[C@@](CO)(NC(N)=O)C1 53107762 343312883 /nfs/dbraw/zinc/31/28/83/343312883.db2.gz PSTQZJQLKGJLND-VXNVDRBHSA-N 0 0 186.255 0.596 10 0 ACAERN CNC(=O)c1cccc(F)c1NN 54216380 343319874 /nfs/dbraw/zinc/31/98/74/343319874.db2.gz MHELEAHEHAGKEO-UHFFFAOYSA-N 0 0 183.186 0.471 10 0 ACAERN CCOc1nccnc1C(=N)N 54380469 343322479 /nfs/dbraw/zinc/32/24/79/343322479.db2.gz PIIJTDACYYBMMW-UHFFFAOYSA-N 0 0 166.184 0.159 10 0 ACAERN CC(C)Cn1ncnc1N 54404535 343323433 /nfs/dbraw/zinc/32/34/33/343323433.db2.gz XJYFTTDIAMOXPL-UHFFFAOYSA-N 0 0 140.190 0.516 10 0 ACAERN CCc1cc(N)nn1-c1ncccn1 54404807 343323437 /nfs/dbraw/zinc/32/34/37/343323437.db2.gz RWQKJQLABDGBLJ-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC[C@@H]1C(=O)N(C2CC2)C(=O)N1C 54457509 343324318 /nfs/dbraw/zinc/32/43/18/343324318.db2.gz PBEWGABZXKBHIH-SSDOTTSWSA-N 0 0 182.223 0.821 10 0 ACAERN CC[C@@H](C)CN1C(=O)C=CC1=O 54473571 343324858 /nfs/dbraw/zinc/32/48/58/343324858.db2.gz ZQEVQRKHZJNNHU-SSDOTTSWSA-N 0 0 167.208 0.958 10 0 ACAERN CSC[C@@H](O)c1cncnc1 54494702 343325191 /nfs/dbraw/zinc/32/51/91/343325191.db2.gz OGGLMFMEJJSYBL-SSDOTTSWSA-N 0 0 170.237 0.873 10 0 ACAERN Nc1n[nH]cc1-c1nncn1C1CC1 54498436 343325291 /nfs/dbraw/zinc/32/52/91/343325291.db2.gz WWEQFUFXINTUQG-UHFFFAOYSA-N 0 0 190.210 0.585 10 0 ACAERN CC(C)n1cnnc1N 54499596 343325549 /nfs/dbraw/zinc/32/55/49/343325549.db2.gz CKEOLAXSCNIKJR-UHFFFAOYSA-N 0 0 126.163 0.441 10 0 ACAERN CC(C)N1C(=O)N[C@@H](C2CC2)C1=O 54503707 343325555 /nfs/dbraw/zinc/32/55/55/343325555.db2.gz WCCRIBFDWNNYPL-ZETCQYMHSA-N 0 0 182.223 0.725 10 0 ACAERN CC(C)n1cnnc1-c1c[nH]nc1N 54498239 343325561 /nfs/dbraw/zinc/32/55/61/343325561.db2.gz XGBQYCWCKMSBAL-UHFFFAOYSA-N 0 0 192.226 0.831 10 0 ACAERN Cc1nc(N)n([C@@H]2CCCC[C@@H]2O)n1 54600297 343327081 /nfs/dbraw/zinc/32/70/81/343327081.db2.gz WUFVZWGOXISABM-SFYZADRCSA-N 0 0 196.254 0.645 10 0 ACAERN OCc1cnn(C[C@H]2CCCCO2)c1 54724052 343328139 /nfs/dbraw/zinc/32/81/39/343328139.db2.gz OQUGUXADXNWDLB-SNVBAGLBSA-N 0 0 196.250 0.945 10 0 ACAERN CC(C)N1C(=O)NC[C@H](C)C1=O 54334988 343321256 /nfs/dbraw/zinc/32/12/56/343321256.db2.gz WCYPEFCVHQPHFK-LURJTMIESA-N 0 0 170.212 0.583 10 0 ACAERN COCCC1(O)CC1 54346520 343321752 /nfs/dbraw/zinc/32/17/52/343321752.db2.gz HFARQBBTDYBCPI-UHFFFAOYSA-N 0 0 116.160 0.548 10 0 ACAERN OCc1cnc(-c2cnccn2)nc1 54857154 343330912 /nfs/dbraw/zinc/33/09/12/343330912.db2.gz TVYYGCWGZXTVGH-UHFFFAOYSA-N 0 0 188.190 0.426 10 0 ACAERN OCc1cnc(-c2ncccn2)nc1 54857145 343330915 /nfs/dbraw/zinc/33/09/15/343330915.db2.gz NETBLFLKZWACPI-UHFFFAOYSA-N 0 0 188.190 0.426 10 0 ACAERN Cc1nc(N(C)C)ncc1[C@H](C)O 54963427 343332693 /nfs/dbraw/zinc/33/26/93/343332693.db2.gz MRZQQLJVCKOQRN-ZETCQYMHSA-N 0 0 181.239 0.904 10 0 ACAERN CC(=O)c1cnc(CC(N)=O)nc1C 54962488 343332756 /nfs/dbraw/zinc/33/27/56/343332756.db2.gz PURGQDOPNLFHAS-UHFFFAOYSA-N 0 0 193.206 0.015 10 0 ACAERN Nc1nonc1-c1nncn1C1CC1 55163711 343334289 /nfs/dbraw/zinc/33/42/89/343334289.db2.gz YGDDQMLTTLFEID-UHFFFAOYSA-N 0 0 192.182 0.245 10 0 ACAERN Nc1nonc1-c1nc(C2CC2)no1 55163545 343334301 /nfs/dbraw/zinc/33/43/01/343334301.db2.gz DEPMMWVRVQSFEB-UHFFFAOYSA-N 0 0 193.166 0.579 10 0 ACAERN CC(C)c1noc(-c2n[nH]c(N)n2)n1 55169893 343334473 /nfs/dbraw/zinc/33/44/73/343334473.db2.gz MFPNRTXCEAFHBH-UHFFFAOYSA-N 0 0 194.198 0.560 10 0 ACAERN Cc1ncc(N)cc1CO 57348966 343337223 /nfs/dbraw/zinc/33/72/23/343337223.db2.gz OHBKKRFIKLYBAJ-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN CN(C)C(=O)Cc1csc(N)n1 55271136 343335202 /nfs/dbraw/zinc/33/52/02/343335202.db2.gz CFSFDNAIKOFONB-UHFFFAOYSA-N 0 0 185.252 0.356 10 0 ACAERN CCCc1nnc([C@@H]2COCCO2)[nH]1 55302532 343335708 /nfs/dbraw/zinc/33/57/08/343335708.db2.gz NIQWIBWICDZXCF-ZETCQYMHSA-N 0 0 197.238 0.845 10 0 ACAERN O[C@H](C1=CCCC1)[C@H]1COCCO1 55303639 343335717 /nfs/dbraw/zinc/33/57/17/343335717.db2.gz QVDYNQWMSMBQPE-NXEZZACHSA-N 0 0 184.235 0.873 10 0 ACAERN S=C1N=NC([C@H]2COCCO2)N1 55302572 343335726 /nfs/dbraw/zinc/33/57/26/343335726.db2.gz ZMLWTCMYOHGUCZ-SCSAIBSYSA-N 0 0 187.224 0.181 10 0 ACAERN CCc1nnc([C@@H]2COCCO2)[nH]1 55302524 343335730 /nfs/dbraw/zinc/33/57/30/343335730.db2.gz DUVBPZXLFGJLMA-LURJTMIESA-N 0 0 183.211 0.455 10 0 ACAERN O=C(c1ccco1)[C@H]1COCCO1 55298347 343335744 /nfs/dbraw/zinc/33/57/44/343335744.db2.gz PHNZOBCFZFDXEG-MRVPVSSYSA-N 0 0 182.175 0.878 10 0 ACAERN CC(C)Nc1ncc(CCO)c(=O)[nH]1 58823467 343341226 /nfs/dbraw/zinc/34/12/26/343341226.db2.gz LUSATAPXCXEHBW-UHFFFAOYSA-N 0 0 197.238 0.125 10 0 ACAERN Cc1nc(-c2ccc[nH]c2=O)n[nH]1 58827424 343341426 /nfs/dbraw/zinc/34/14/26/343341426.db2.gz ZHIMQRZUJKVDFW-UHFFFAOYSA-N 0 0 176.179 0.468 10 0 ACAERN O=C1C=CC(=O)N1CCC(F)(F)F 58003701 343338586 /nfs/dbraw/zinc/33/85/86/343338586.db2.gz LUSFJIHBONMYBJ-UHFFFAOYSA-N 0 0 193.124 0.864 10 0 ACAERN CSc1nc(C)nc(NN)n1 59361734 343344189 /nfs/dbraw/zinc/34/41/89/343344189.db2.gz XBHNBSAVERCGOJ-UHFFFAOYSA-N 0 0 171.229 0.188 10 0 ACAERN CC/C=C(/C)C(N)=O 59397950 343344521 /nfs/dbraw/zinc/34/45/21/343344521.db2.gz PGTISPYIJZXZSE-PLNGDYQASA-N 0 0 113.160 0.828 10 0 ACAERN CCNC(=O)Cc1ccc[nH]1 59491369 343345020 /nfs/dbraw/zinc/34/50/20/343345020.db2.gz WVZRZGCAWWIFDY-UHFFFAOYSA-N 0 0 152.197 0.693 10 0 ACAERN O=C1NCCNc2c(F)cccc21 59569363 343345750 /nfs/dbraw/zinc/34/57/50/343345750.db2.gz JWGMKCSNRQYCLI-UHFFFAOYSA-N 0 0 180.182 0.981 10 0 ACAERN Cc1nccc(CO)c1O 59544917 343345826 /nfs/dbraw/zinc/34/58/26/343345826.db2.gz ZQKGKAKJYABQAK-UHFFFAOYSA-N 0 0 139.154 0.588 10 0 ACAERN O=C1N=NC(=O)c2ncccc21 59592616 343346193 /nfs/dbraw/zinc/34/61/93/343346193.db2.gz ZMTNWEPNFQMNAW-UHFFFAOYSA-N 0 0 161.120 0.828 10 0 ACAERN NO[C@H]1C=CCCC1 59599837 343346198 /nfs/dbraw/zinc/34/61/98/343346198.db2.gz LDRDISULAKPGRY-LURJTMIESA-N 0 0 113.160 0.985 10 0 ACAERN C[C@H]1C[C@@H]1c1ncc(N)c(=O)[nH]1 59621008 343346211 /nfs/dbraw/zinc/34/62/11/343346211.db2.gz AEBBBWRLAUJJHD-WHFBIAKZSA-N 0 0 165.196 0.476 10 0 ACAERN CCC[C@H]1C[C@H](NN)CCO1 59622593 343346583 /nfs/dbraw/zinc/34/65/83/343346583.db2.gz UKGJNYMDWONXPE-SFYZADRCSA-N 0 0 158.245 0.797 10 0 ACAERN O=c1[nH]nnc2cccc(Cl)c12 59635607 343346596 /nfs/dbraw/zinc/34/65/96/343346596.db2.gz ABEIQAFFSJFQAG-UHFFFAOYSA-N 0 0 181.582 0.972 10 0 ACAERN CCC[C@H]1C[C@@H](NN)CCO1 59622598 343346599 /nfs/dbraw/zinc/34/65/99/343346599.db2.gz UKGJNYMDWONXPE-YUMQZZPRSA-N 0 0 158.245 0.797 10 0 ACAERN CC1(c2ncc(N)c(=O)[nH]2)CC1 59621082 343346602 /nfs/dbraw/zinc/34/66/02/343346602.db2.gz KAUQDKNKCIAVJY-UHFFFAOYSA-N 0 0 165.196 0.404 10 0 ACAERN CCC(=O)N1CCC[C@H](C(N)=O)C1 59741709 343347706 /nfs/dbraw/zinc/34/77/06/343347706.db2.gz DZTZAJOAPHESEO-ZETCQYMHSA-N 0 0 184.239 0.120 10 0 ACAERN CC(C)[C@H](C)CNC(N)=O 59865402 343348162 /nfs/dbraw/zinc/34/81/62/343348162.db2.gz LADRRSHOANUTQL-ZCFIWIBFSA-N 0 0 144.218 0.947 10 0 ACAERN CN1C(=O)N(C2CC2)C(=O)C1(C)C 61151690 343355559 /nfs/dbraw/zinc/35/55/59/343355559.db2.gz BXMAPSGIEUHCGZ-UHFFFAOYSA-N 0 0 182.223 0.821 10 0 ACAERN CNC(C)(C)c1ncno1 61151409 343355674 /nfs/dbraw/zinc/35/56/74/343355674.db2.gz UMKCQSGIPRLQKW-UHFFFAOYSA-N 0 0 141.174 0.524 10 0 ACAERN CC(C)(C)C(=O)Cn1ncccc1=O 61403421 343356243 /nfs/dbraw/zinc/35/62/43/343356243.db2.gz XCMUJASHSJRRQU-UHFFFAOYSA-N 0 0 194.234 0.859 10 0 ACAERN CN(CC1CCC1)C(N)=S 61458231 343356619 /nfs/dbraw/zinc/35/66/19/343356619.db2.gz HFDBCDHIOFBZNC-UHFFFAOYSA-N 0 0 158.270 0.962 10 0 ACAERN CC[C@H](N)c1nnc([C@H]2CCOC2)o1 61497379 343356668 /nfs/dbraw/zinc/35/66/68/343356668.db2.gz CDQKEULSLGURKC-BQBZGAKWSA-N 0 0 197.238 0.983 10 0 ACAERN CCOC(=O)[C@]1(O)CCCSC1 61590921 343358011 /nfs/dbraw/zinc/35/80/11/343358011.db2.gz VZBASTODQRAECC-QMMMGPOBSA-N 0 0 190.264 0.808 10 0 ACAERN O=c1[nH][nH]c(=S)n1CC1CC1 61591566 343358012 /nfs/dbraw/zinc/35/80/12/343358012.db2.gz IAWZILTWDHDMTK-UHFFFAOYSA-N 0 0 171.225 0.644 10 0 ACAERN CC(=O)Cn1ccc(=O)cc1 61628147 343358017 /nfs/dbraw/zinc/35/80/17/343358017.db2.gz SWBWDYDTUBXKHA-UHFFFAOYSA-N 0 0 151.165 0.437 10 0 ACAERN Cc1nccn1[C@H](C)C(N)=O 61679546 343359431 /nfs/dbraw/zinc/35/94/31/343359431.db2.gz HYVMMKUORWVRJL-RXMQYKEDSA-N 0 0 153.185 0.238 10 0 ACAERN CC(=O)CC(=O)Nc1ccon1 61685489 343360064 /nfs/dbraw/zinc/36/00/64/343360064.db2.gz RWLAFZMDLIYJIM-UHFFFAOYSA-N 0 0 168.152 0.592 10 0 ACAERN CCn1ccnc1N1CC[C@@H](O)C1 61707559 343361255 /nfs/dbraw/zinc/36/12/55/343361255.db2.gz YBUFCBDJPAFFLT-MRVPVSSYSA-N 0 0 181.239 0.474 10 0 ACAERN CC(C)(C)NC(=O)N1CC[C@H](O)C1 61706611 343361368 /nfs/dbraw/zinc/36/13/68/343361368.db2.gz SLXDAZNKRUWYDW-ZETCQYMHSA-N 0 0 186.255 0.561 10 0 ACAERN O=C1NCCN1C1CCC(O)CC1 60097064 343350493 /nfs/dbraw/zinc/35/04/93/343350493.db2.gz CGEDIOWBEJWZSI-UHFFFAOYSA-N 0 0 184.239 0.315 10 0 ACAERN CCNC(=S)N(C)CC 60205941 343352153 /nfs/dbraw/zinc/35/21/53/343352153.db2.gz LNOOATBDYJSEGX-UHFFFAOYSA-N 0 0 146.259 0.833 10 0 ACAERN O=C(Nc1cnoc1)c1cn[nH]c1 60393663 343353901 /nfs/dbraw/zinc/35/39/01/343353901.db2.gz OXTJCKPOLLVJEP-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN CC(C)Cn1ccnc(N)c1=O 61762586 343363639 /nfs/dbraw/zinc/36/36/39/343363639.db2.gz RSHAQNZXQRFMFU-UHFFFAOYSA-N 0 0 167.212 0.482 10 0 ACAERN Cc1ccnc(NC(C)(C)C(N)=O)n1 61859168 343365666 /nfs/dbraw/zinc/36/56/66/343365666.db2.gz DXKGSFDKTZEKIO-UHFFFAOYSA-N 0 0 194.238 0.461 10 0 ACAERN CCc1csc(-n2cnc(N)n2)n1 61895003 343367076 /nfs/dbraw/zinc/36/70/76/343367076.db2.gz HELOPJZULAOVET-UHFFFAOYSA-N 0 0 195.251 0.868 10 0 ACAERN N[C@@]1(c2ncon2)CCN(C2CC2)C1 61991998 343369373 /nfs/dbraw/zinc/36/93/73/343369373.db2.gz KLHJVADWFOKYTQ-VIFPVBQESA-N 0 0 194.238 0.092 10 0 ACAERN C[C@@H](SC1CCOCC1)C(N)=O 62056296 343370014 /nfs/dbraw/zinc/37/00/14/343370014.db2.gz WIVKYXLFROGQTB-ZCFIWIBFSA-N 0 0 189.280 0.772 10 0 ACAERN S=C1N=NC([C@@H]2CCCOC2)N1 62238562 343373021 /nfs/dbraw/zinc/37/30/21/343373021.db2.gz KKPIYPITTVNRBM-RXMQYKEDSA-N 0 0 185.252 0.987 10 0 ACAERN C[C@@H](O)[C@@H](C)N1CCn2ccnc2C1 62255991 343373177 /nfs/dbraw/zinc/37/31/77/343373177.db2.gz MZRBKFXVRYXFII-RKDXNWHRSA-N 0 0 195.266 0.468 10 0 ACAERN CN(Cc1nccn1C)C(N)=S 62252459 343373308 /nfs/dbraw/zinc/37/33/08/343373308.db2.gz IDLIVEUXTLCZSY-UHFFFAOYSA-N 0 0 184.268 0.096 10 0 ACAERN C[C@@H]([C@@H](C)O)N1CCn2ccnc2C1 62255988 343373509 /nfs/dbraw/zinc/37/35/09/343373509.db2.gz MZRBKFXVRYXFII-DTWKUNHWSA-N 0 0 195.266 0.468 10 0 ACAERN NN1C(=S)N=NC1c1cscn1 62357797 343373778 /nfs/dbraw/zinc/37/37/78/343373778.db2.gz JJGMANJVEOTVAY-UHFFFAOYSA-N 0 0 199.264 0.404 10 0 ACAERN Cn1nnnc1Oc1ccccc1O 62939482 343386810 /nfs/dbraw/zinc/38/68/10/343386810.db2.gz YNRMFIYOOQFEFZ-UHFFFAOYSA-N 0 0 192.178 0.708 10 0 ACAERN CNc1ncc(C=O)s1 62701337 343377433 /nfs/dbraw/zinc/37/74/33/343377433.db2.gz KSDJPXYNVMNEGZ-UHFFFAOYSA-N 0 0 142.183 0.997 10 0 ACAERN C[C@@]1(Cc2ccco2)CC(=O)NC1=O 62770063 343379441 /nfs/dbraw/zinc/37/94/41/343379441.db2.gz MXVOYWHZBQDDCR-SNVBAGLBSA-N 0 0 193.202 0.875 10 0 ACAERN CCn1ccnc1[C@@H](N)c1cc[nH]n1 62779813 343379712 /nfs/dbraw/zinc/37/97/12/343379712.db2.gz JILYXTWTZZROGJ-QMMMGPOBSA-N 0 0 191.238 0.674 10 0 ACAERN CC(C)[NH2+]CC[N-]C(=O)C(F)(F)F 62810288 343381175 /nfs/dbraw/zinc/38/11/75/343381175.db2.gz IZZRNFVUGXDYGO-UHFFFAOYSA-N 0 0 198.188 0.663 10 0 ACAERN OCc1c[nH]c(-c2cnccn2)n1 62820487 343382080 /nfs/dbraw/zinc/38/20/80/343382080.db2.gz KBMFNRHOYCISSW-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN N=C(c1cnccn1)N1CCOCC1 62995559 343396224 /nfs/dbraw/zinc/39/62/24/343396224.db2.gz PTRKKJUSMIKEBO-UHFFFAOYSA-N 0 0 192.222 0.134 10 0 ACAERN Cc1nnc(CN(C)C)[nH]1 63011985 343396762 /nfs/dbraw/zinc/39/67/62/343396762.db2.gz WBEWEHGIYWWKIT-UHFFFAOYSA-N 0 0 140.190 0.175 10 0 ACAERN CC[C@H](O)Cn1cc(C)cnc1=O 63050118 343398691 /nfs/dbraw/zinc/39/86/91/343398691.db2.gz YBGYGARFTCJIKH-QMMMGPOBSA-N 0 0 182.223 0.323 10 0 ACAERN COC(=O)[C@H](C)Nc1ncc(C)cn1 63048587 343398693 /nfs/dbraw/zinc/39/86/93/343398693.db2.gz BEOINPNTBDQFFB-ZETCQYMHSA-N 0 0 195.222 0.758 10 0 ACAERN CCC[C@@]1(O)CCS(=O)(=O)C1 62961760 343388120 /nfs/dbraw/zinc/38/81/20/343388120.db2.gz WSXLJEFMUKMEBR-SSDOTTSWSA-N 0 0 178.253 0.336 10 0 ACAERN Nc1ccc(F)cc1-n1cnnc1 63209398 343406183 /nfs/dbraw/zinc/40/61/83/343406183.db2.gz XYTBSTXKVQCHAH-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Cn1nccc1[C@H](O)C1CCOCC1 69019494 343421200 /nfs/dbraw/zinc/42/12/00/343421200.db2.gz NVQOSKWBMWMTOC-SNVBAGLBSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@@H]1CCCOC1 69028353 343422837 /nfs/dbraw/zinc/42/28/37/343422837.db2.gz DCFMSMOACVTDGO-BDAKNGLRSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1ccnc1[C@@H](O)C1CCOCC1 69028346 343422844 /nfs/dbraw/zinc/42/28/44/343422844.db2.gz FOPZSPLKRMVAKL-VIFPVBQESA-N 0 0 196.250 0.880 10 0 ACAERN Cn1ccnc1[C@H](O)[C@@H]1CCCOC1 69028348 343422853 /nfs/dbraw/zinc/42/28/53/343422853.db2.gz DCFMSMOACVTDGO-RKDXNWHRSA-N 0 0 196.250 0.880 10 0 ACAERN COCC(=O)c1nccn1C 69028542 343422854 /nfs/dbraw/zinc/42/28/54/343422854.db2.gz OPLKUMLBJLALGW-UHFFFAOYSA-N 0 0 154.169 0.249 10 0 ACAERN CCn1ccnc1[C@@H](O)[C@@H]1CCOC1 69031685 343423639 /nfs/dbraw/zinc/42/36/39/343423639.db2.gz MBODBWFZLSYIAG-BDAKNGLRSA-N 0 0 196.250 0.973 10 0 ACAERN O[C@H](c1cnccn1)[C@@H]1CCCOC1 69049028 343424004 /nfs/dbraw/zinc/42/40/04/343424004.db2.gz NAUPZGYUIGJVSU-SCZZXKLOSA-N 0 0 194.234 0.937 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCO[C@H](C)C1 69542995 343425750 /nfs/dbraw/zinc/42/57/50/343425750.db2.gz OAVOUZKKBHSRAH-HTRCEHHLSA-N 0 0 173.212 0.228 10 0 ACAERN CC1(C)C[C@]([NH3+])(C(=O)[O-])CCO1 69542956 343425752 /nfs/dbraw/zinc/42/57/52/343425752.db2.gz KMUAGTFNIHQROE-QMMMGPOBSA-N 0 0 173.212 0.358 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCO[C@H](C)C1 69542991 343425763 /nfs/dbraw/zinc/42/57/63/343425763.db2.gz OAVOUZKKBHSRAH-SVRRBLITSA-N 0 0 173.212 0.228 10 0 ACAERN CCOC(=O)[C@@H](N)C[C@H]1CCCO1 69553607 343425764 /nfs/dbraw/zinc/42/57/64/343425764.db2.gz DEZWFTPZXUAZDJ-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@@]1(C)C[C@]([NH3+])(C(=O)[O-])CCO1 69542971 343425769 /nfs/dbraw/zinc/42/57/69/343425769.db2.gz OFMXXAPVNXRONU-IUCAKERBSA-N 0 0 187.239 0.748 10 0 ACAERN CC(C)[C@H]1C[C@]([NH3+])(C(=O)[O-])CCO1 69542979 343425770 /nfs/dbraw/zinc/42/57/70/343425770.db2.gz NHOFRUREVMRCJO-APPZFPTMSA-N 0 0 187.239 0.604 10 0 ACAERN COC[C@@H](O)Cn1cnc(C)c1C 68891519 343413216 /nfs/dbraw/zinc/41/32/16/343413216.db2.gz CNQJXMIOCKFOMH-VIFPVBQESA-N 0 0 184.239 0.507 10 0 ACAERN C[C@H]1CN(CC(=O)C2CC2)CCN1C 68897500 343413727 /nfs/dbraw/zinc/41/37/27/343413727.db2.gz RNKKKHYCHOUZGN-VIFPVBQESA-N 0 0 196.294 0.601 10 0 ACAERN C[C@H]1CC(=O)N(CC(=O)C2CC2)C1 68900883 343414597 /nfs/dbraw/zinc/41/45/97/343414597.db2.gz UAMGFOLNEOPHMF-ZETCQYMHSA-N 0 0 181.235 0.834 10 0 ACAERN O=c1ccccn1C[C@H](O)C1CC1 68909888 343414598 /nfs/dbraw/zinc/41/45/98/343414598.db2.gz HRACSYWKKUGUOR-VIFPVBQESA-N 0 0 179.219 0.619 10 0 ACAERN Cc1nc(C)n(C[C@@H](O)C2CC2)n1 68910203 343415104 /nfs/dbraw/zinc/41/51/04/343415104.db2.gz PHJUVJGIGDLVCX-SECBINFHSA-N 0 0 181.239 0.666 10 0 ACAERN Cc1cccc(=O)n1C[C@@H](O)C1CC1 68910162 343415192 /nfs/dbraw/zinc/41/51/92/343415192.db2.gz RWQDZPHMGSTPEW-SNVBAGLBSA-N 0 0 193.246 0.928 10 0 ACAERN Cc1nc(C)n(C[C@H](O)C2CC2)n1 68910200 343415193 /nfs/dbraw/zinc/41/51/93/343415193.db2.gz PHJUVJGIGDLVCX-VIFPVBQESA-N 0 0 181.239 0.666 10 0 ACAERN Cc1ccc(=O)n(C[C@@H](O)C2CC2)n1 68910330 343415197 /nfs/dbraw/zinc/41/51/97/343415197.db2.gz RCWHMPRGXXTTNT-SECBINFHSA-N 0 0 194.234 0.323 10 0 ACAERN O=c1ccccn1C[C@@H](O)C1CC1 68909893 343415198 /nfs/dbraw/zinc/41/51/98/343415198.db2.gz HRACSYWKKUGUOR-SECBINFHSA-N 0 0 179.219 0.619 10 0 ACAERN O=c1cccnn1C[C@@H](O)C1CC1 68910295 343415205 /nfs/dbraw/zinc/41/52/05/343415205.db2.gz DAHDBSJCNZPCTP-MRVPVSSYSA-N 0 0 180.207 0.014 10 0 ACAERN C[C@@H]1CC(=O)N(C[C@H](O)C2CC2)C1 68910370 343415215 /nfs/dbraw/zinc/41/52/15/343415215.db2.gz JWPRRZBLPYXLHF-APPZFPTMSA-N 0 0 183.251 0.626 10 0 ACAERN C[C@@H]1CC(=O)N(C[C@@H](O)C2CC2)C1 68910376 343415216 /nfs/dbraw/zinc/41/52/16/343415216.db2.gz JWPRRZBLPYXLHF-VXNVDRBHSA-N 0 0 183.251 0.626 10 0 ACAERN Cc1ccc(=O)n(C[C@H](O)C2CC2)n1 68910325 343415217 /nfs/dbraw/zinc/41/52/17/343415217.db2.gz RCWHMPRGXXTTNT-VIFPVBQESA-N 0 0 194.234 0.323 10 0 ACAERN C[C@H]1CC(=O)N(C[C@H](O)C2CC2)C1 68910373 343415219 /nfs/dbraw/zinc/41/52/19/343415219.db2.gz JWPRRZBLPYXLHF-CBAPKCEASA-N 0 0 183.251 0.626 10 0 ACAERN OCc1nc(-c2ccccn2)c[nH]1 68945721 343415944 /nfs/dbraw/zinc/41/59/44/343415944.db2.gz XFPFBAIRFQTBRY-UHFFFAOYSA-N 0 0 175.191 0.964 10 0 ACAERN C[C@@]1(C2CC2)C[NH2+]C[C@H]1C(=O)[O-] 68949614 343416661 /nfs/dbraw/zinc/41/66/61/343416661.db2.gz CZSLAFOUPZXZRK-CBAPKCEASA-N 0 0 169.224 0.707 10 0 ACAERN CS(=O)(=O)C[C@H](O)c1ccc[nH]1 69715677 343435666 /nfs/dbraw/zinc/43/56/66/343435666.db2.gz HECKNSZKCKPWGA-ZETCQYMHSA-N 0 0 189.236 0.093 10 0 ACAERN Cc1cn(-c2ccncn2)nc1N 69760418 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/nfs/dbraw/zinc/46/71/52/343467152.db2.gz MJRCIADNMWOIHY-VIFPVBQESA-N 0 0 180.207 0.475 10 0 ACAERN Cc1nc([C@@]2(N)CCCOC2)no1 70016951 343467165 /nfs/dbraw/zinc/46/71/65/343467165.db2.gz BOPGMPYDAJSTBI-MRVPVSSYSA-N 0 0 183.211 0.342 10 0 ACAERN C[NH+](C)[C@@]1(C(=O)[O-])CCCOC1 70017765 343467170 /nfs/dbraw/zinc/46/71/70/343467170.db2.gz FHLOKDAGUTVTFE-QMMMGPOBSA-N 0 0 173.212 0.182 10 0 ACAERN Cn1cc(C[C@]2(O)CCCOC2)cn1 70017342 343467171 /nfs/dbraw/zinc/46/71/71/343467171.db2.gz LUSBKWVVXJXUTK-SNVBAGLBSA-N 0 0 196.250 0.504 10 0 ACAERN CCn1cc([C@@]2(O)CCCOC2)cn1 70017614 343467174 /nfs/dbraw/zinc/46/71/74/343467174.db2.gz LIIYZGXERJDTRV-SNVBAGLBSA-N 0 0 196.250 0.901 10 0 ACAERN N[C@@]1(c2ncon2)CCCOC1 70016938 343467175 /nfs/dbraw/zinc/46/71/75/343467175.db2.gz XCIQMFLKRIIHJG-ZETCQYMHSA-N 0 0 169.184 0.034 10 0 ACAERN CCn1nccc1[C@@]1(O)CCCOC1 70017367 343467177 /nfs/dbraw/zinc/46/71/77/343467177.db2.gz GCNWCZQAPHAJTF-SNVBAGLBSA-N 0 0 196.250 0.901 10 0 ACAERN CCn1nccc1[C@]1(O)CCCOC1 70017365 343467178 /nfs/dbraw/zinc/46/71/78/343467178.db2.gz GCNWCZQAPHAJTF-JTQLQIEISA-N 0 0 196.250 0.901 10 0 ACAERN O=C1CC2(CCCOC2)CC(=O)N1 70018338 343467179 /nfs/dbraw/zinc/46/71/79/343467179.db2.gz PWQIYRBIYPRTKT-UHFFFAOYSA-N 0 0 183.207 0.220 10 0 ACAERN C[C@]1(c2cnccn2)C[C@@H](O)CCO1 70026636 343467847 /nfs/dbraw/zinc/46/78/47/343467847.db2.gz IARXRXBSKWXLNZ-WCBMZHEXSA-N 0 0 194.234 0.863 10 0 ACAERN Cc1cccnc1C(=O)NC(N)=O 70045088 343469043 /nfs/dbraw/zinc/46/90/43/343469043.db2.gz SRPRDVDZNDVNNV-UHFFFAOYSA-N 0 0 179.179 0.199 10 0 ACAERN CC(C)[C@H](C)N1C[C@H](CO)CC1=O 70054390 343470630 /nfs/dbraw/zinc/47/06/30/343470630.db2.gz XRNZBHOYKIDRSH-DTWKUNHWSA-N 0 0 185.267 0.872 10 0 ACAERN CC(C)(C)CN1C[C@@H](CO)CC1=O 70053878 343470640 /nfs/dbraw/zinc/47/06/40/343470640.db2.gz RJOZABAVDSBPSX-QMMMGPOBSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@H](C1CC1)N1C[C@@H](CO)CC1=O 70053415 343470648 /nfs/dbraw/zinc/47/06/48/343470648.db2.gz HGUMPDHMLPHJPR-SFYZADRCSA-N 0 0 183.251 0.626 10 0 ACAERN 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70227157 343481685 /nfs/dbraw/zinc/48/16/85/343481685.db2.gz AFXSMXDUKRRIQH-RKDXNWHRSA-N 0 0 183.251 0.816 10 0 ACAERN COCC(=O)N[C@@H]1CCC[C@H](O)C1 70227160 343481699 /nfs/dbraw/zinc/48/16/99/343481699.db2.gz AYSZRUAYTFKPSZ-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN CCC(=O)N[C@H]1CCC[C@@H](O)C1 70227155 343481700 /nfs/dbraw/zinc/48/17/00/343481700.db2.gz ZYXSPCJYFFWDQL-JGVFFNPUSA-N 0 0 171.240 0.816 10 0 ACAERN O=C(N[C@@H]1CCC[C@H](O)C1)C1CC1 70227159 343481714 /nfs/dbraw/zinc/48/17/14/343481714.db2.gz AFXSMXDUKRRIQH-BDAKNGLRSA-N 0 0 183.251 0.816 10 0 ACAERN CCOCCNC(=O)C1CC1 70227139 343481716 /nfs/dbraw/zinc/48/17/16/343481716.db2.gz AKFGXBIRNFEFAT-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN COCC(=O)N[C@H]1CCC[C@H](O)C1 70227161 343481827 /nfs/dbraw/zinc/48/18/27/343481827.db2.gz AYSZRUAYTFKPSZ-YUMQZZPRSA-N 0 0 187.239 0.053 10 0 ACAERN COCC(=O)N(C)C[C@@H]1CCCO1 70227644 343482678 /nfs/dbraw/zinc/48/26/78/343482678.db2.gz KVSUMIQEEWJVQF-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN CCS(=O)(=O)N[C@@H](C)C(C)C 70227825 343482698 /nfs/dbraw/zinc/48/26/98/343482698.db2.gz IOTMQIFVFUKLCB-ZETCQYMHSA-N 0 0 179.285 0.970 10 0 ACAERN CCOC(=O)Nc1ccc(=O)n(C)c1 70227612 343482700 /nfs/dbraw/zinc/48/27/00/343482700.db2.gz QLUPBHYOWWGRLX-UHFFFAOYSA-N 0 0 196.206 0.954 10 0 ACAERN CCS(=O)(=O)N[C@H](C)C(C)C 70227826 343482720 /nfs/dbraw/zinc/48/27/20/343482720.db2.gz IOTMQIFVFUKLCB-SSDOTTSWSA-N 0 0 179.285 0.970 10 0 ACAERN CC(C)S(=O)(=O)N1CCCC1 70227775 343482726 /nfs/dbraw/zinc/48/27/26/343482726.db2.gz LPCMDBFKQVIKCS-UHFFFAOYSA-N 0 0 177.269 0.820 10 0 ACAERN COCC(=O)N(C)C[C@H]1CCCO1 70227645 343482729 /nfs/dbraw/zinc/48/27/29/343482729.db2.gz KVSUMIQEEWJVQF-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN CC(C)C(=O)N[C@H]1CCC(=O)NC1 70233286 343484781 /nfs/dbraw/zinc/48/47/81/343484781.db2.gz SWSFTPXTQRTNIA-ZETCQYMHSA-N 0 0 184.239 0.037 10 0 ACAERN CONC[C@H]1CCCCO1 70267701 343485490 /nfs/dbraw/zinc/48/54/90/343485490.db2.gz TXFOIBKRCVTBOQ-SSDOTTSWSA-N 0 0 145.202 0.707 10 0 ACAERN CONCC(=O)NCc1ccccc1 70267447 343485501 /nfs/dbraw/zinc/48/55/01/343485501.db2.gz HSTHTSUNSHVIBB-UHFFFAOYSA-N 0 0 194.234 0.454 10 0 ACAERN CONCC(=O)Nc1ccccc1F 70267454 343485511 /nfs/dbraw/zinc/48/55/11/343485511.db2.gz AZFJCVITKWVOBJ-UHFFFAOYSA-N 0 0 198.197 0.915 10 0 ACAERN CONC[C@@H]1CCCCO1 70267700 343485522 /nfs/dbraw/zinc/48/55/22/343485522.db2.gz TXFOIBKRCVTBOQ-ZETCQYMHSA-N 0 0 145.202 0.707 10 0 ACAERN CONCC(=O)Nc1ccccc1 70267446 343485550 /nfs/dbraw/zinc/48/55/50/343485550.db2.gz ZUVVQULNCJFLPE-UHFFFAOYSA-N 0 0 180.207 0.776 10 0 ACAERN CONC(=O)[C@@H]1C[C@H]1C 70268165 343486064 /nfs/dbraw/zinc/48/60/64/343486064.db2.gz UAIWGRQHMPPLLO-RFZPGFLSSA-N 0 0 129.159 0.320 10 0 ACAERN CONC(=O)c1ccc(C)o1 70268194 343486070 /nfs/dbraw/zinc/48/60/70/343486070.db2.gz GTMYAAYPKGKISJ-UHFFFAOYSA-N 0 0 155.153 0.879 10 0 ACAERN CCON[C@H]1CCCCNC1=O 70267958 343486099 /nfs/dbraw/zinc/48/60/99/343486099.db2.gz SHXIIRSEMVUPGP-ZETCQYMHSA-N 0 0 172.228 0.196 10 0 ACAERN CCON[C@@H]1CCCCNC1=O 70267957 343486116 /nfs/dbraw/zinc/48/61/16/343486116.db2.gz SHXIIRSEMVUPGP-SSDOTTSWSA-N 0 0 172.228 0.196 10 0 ACAERN CONC(=O)c1ccc(C)nc1 70268237 343486143 /nfs/dbraw/zinc/48/61/43/343486143.db2.gz FCVIVCIZEBVIOB-UHFFFAOYSA-N 0 0 166.180 0.681 10 0 ACAERN CNC(=O)c1ccc(N)c(N)c1 70131279 343474534 /nfs/dbraw/zinc/47/45/34/343474534.db2.gz FEWFCBFQXUYLMO-UHFFFAOYSA-N 0 0 165.196 0.211 10 0 ACAERN CC[C@@H]1CCC[C@](O)(C(N)=O)C1 70563754 343492409 /nfs/dbraw/zinc/49/24/09/343492409.db2.gz AOQHOQFIRLQPMR-VXNVDRBHSA-N 0 0 171.240 0.803 10 0 ACAERN CC[C@@H]1CCC[C@@](O)(C(N)=O)C1 70563756 343492439 /nfs/dbraw/zinc/49/24/39/343492439.db2.gz AOQHOQFIRLQPMR-APPZFPTMSA-N 0 0 171.240 0.803 10 0 ACAERN CC[C@H]1CCC[C@@](O)(C(N)=O)C1 70563757 343492441 /nfs/dbraw/zinc/49/24/41/343492441.db2.gz AOQHOQFIRLQPMR-CBAPKCEASA-N 0 0 171.240 0.803 10 0 ACAERN CCOC(=O)CCC(=O)N[C@@H]1C[C@H]1C 70557891 343489494 /nfs/dbraw/zinc/48/94/94/343489494.db2.gz ZLFSICQAJDMJSW-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@H](O)c1nnc2c(Cl)nccn12 70616325 343502823 /nfs/dbraw/zinc/50/28/23/343502823.db2.gz DQXKJGVIQSKFKG-BYPYZUCNSA-N 0 0 198.613 0.831 10 0 ACAERN Cn1ncnc1-c1ccnc(N)c1 70623556 343506785 /nfs/dbraw/zinc/50/67/85/343506785.db2.gz PKORBXFZUZOQSB-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN O=C1CC[C@H](CNc2nncs2)N1 70628517 343508204 /nfs/dbraw/zinc/50/82/04/343508204.db2.gz WUJSGGYZNUZXMA-RXMQYKEDSA-N 0 0 198.251 0.229 10 0 ACAERN O=C1CC[C@@H](CNc2nncs2)N1 70628516 343508232 /nfs/dbraw/zinc/50/82/32/343508232.db2.gz WUJSGGYZNUZXMA-YFKPBYRVSA-N 0 0 198.251 0.229 10 0 ACAERN O=C1CC[C@H](CNc2cccnn2)N1 70628529 343508257 /nfs/dbraw/zinc/50/82/57/343508257.db2.gz LFYHAZGWFSZRSM-SSDOTTSWSA-N 0 0 192.222 0.167 10 0 ACAERN O=C1CC[C@@H](CNc2cccnn2)N1 70628528 343508269 /nfs/dbraw/zinc/50/82/69/343508269.db2.gz LFYHAZGWFSZRSM-ZETCQYMHSA-N 0 0 192.222 0.167 10 0 ACAERN Cc1ccn(CCn2ccc(N)n2)n1 70629256 343508698 /nfs/dbraw/zinc/50/86/98/343508698.db2.gz BOYBZSRFPFYZBW-UHFFFAOYSA-N 0 0 191.238 0.670 10 0 ACAERN C[C@@H]1CCC(=O)N(CCC(N)=O)CC1 70612373 343502333 /nfs/dbraw/zinc/50/23/33/343502333.db2.gz CWHQXHFNUMRRDI-MRVPVSSYSA-N 0 0 198.266 0.510 10 0 ACAERN CC[C@@H]1CCC(=O)N(CC(N)=O)CC1 70611777 343502464 /nfs/dbraw/zinc/50/24/64/343502464.db2.gz AEQZLCPIFPUKHS-MRVPVSSYSA-N 0 0 198.266 0.510 10 0 ACAERN Cc1n[nH]cc1-c1nnc(N)o1 70630647 343509888 /nfs/dbraw/zinc/50/98/88/343509888.db2.gz JZSQOVUCUJVMMU-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN CCCc1nc(-c2cc(N)n[nH]2)n[nH]1 70647450 343517329 /nfs/dbraw/zinc/51/73/29/343517329.db2.gz AIZCREKPIQSBHL-UHFFFAOYSA-N 0 0 192.226 0.730 10 0 ACAERN CSCC(=O)N(C)Cc1ncc[nH]1 70650806 343519082 /nfs/dbraw/zinc/51/90/82/343519082.db2.gz AAOSNHKGHNETKD-UHFFFAOYSA-N 0 0 199.279 0.731 10 0 ACAERN CCC(=O)N1CCC[C@@H]1C(N)=S 70661743 343521322 /nfs/dbraw/zinc/52/13/22/343521322.db2.gz PADVUTGPGMXUTO-ZCFIWIBFSA-N 0 0 186.280 0.674 10 0 ACAERN CCC(=O)N1CCC[C@H]1C(N)=S 70661744 343521370 /nfs/dbraw/zinc/52/13/70/343521370.db2.gz PADVUTGPGMXUTO-LURJTMIESA-N 0 0 186.280 0.674 10 0 ACAERN COC(=O)N1CCC[C@H]1C(N)=S 70661776 343521374 /nfs/dbraw/zinc/52/13/74/343521374.db2.gz VLFGJATXKGIMDC-YFKPBYRVSA-N 0 0 188.252 0.503 10 0 ACAERN COC(=O)N1CCC[C@@H]1C(N)=S 70661775 343521459 /nfs/dbraw/zinc/52/14/59/343521459.db2.gz VLFGJATXKGIMDC-RXMQYKEDSA-N 0 0 188.252 0.503 10 0 ACAERN C[C@H]1CC[C@]2(C1)NC(=O)NC2=O 70763235 343529252 /nfs/dbraw/zinc/52/92/52/343529252.db2.gz WFASOLUOTIWBLX-YLWLKBPMSA-N 0 0 168.196 0.385 10 0 ACAERN CC[C@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 70763813 343529293 /nfs/dbraw/zinc/52/92/93/343529293.db2.gz WCZZSXKLWINDHV-XPUUQOCRSA-N 0 0 157.213 0.979 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](C)C1 70763817 343529298 /nfs/dbraw/zinc/52/92/98/343529298.db2.gz UNWXFHQWTYBLDM-XPUUQOCRSA-N 0 0 157.213 0.849 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](C)C1 70763815 343529299 /nfs/dbraw/zinc/52/92/99/343529299.db2.gz UNWXFHQWTYBLDM-POYBYMJQSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1CC[C@]2(CC(=O)NC2=O)C1 70767472 343529820 /nfs/dbraw/zinc/52/98/20/343529820.db2.gz YAELFPQGXNWYIR-HZGVNTEJSA-N 0 0 167.208 0.839 10 0 ACAERN C[C@H](O)CCc1cccnc1N 70770625 343530322 /nfs/dbraw/zinc/53/03/22/343530322.db2.gz GHVXPSPWLJLVOF-ZETCQYMHSA-N 0 0 166.224 0.977 10 0 ACAERN C[C@@H]1CC(=O)N(Cc2ncc[nH]2)C1=O 70820108 343533401 /nfs/dbraw/zinc/53/34/01/343533401.db2.gz CURIUHGRTVHFFU-ZCFIWIBFSA-N 0 0 193.206 0.305 10 0 ACAERN CC1=CC(=O)N(Cc2ncc[nH]2)C1=O 70819794 343533406 /nfs/dbraw/zinc/53/34/06/343533406.db2.gz BOAHSJNPRFNHMC-UHFFFAOYSA-N 0 0 191.190 0.225 10 0 ACAERN O=C1C[C@@H](C[C@H]2CCCOC2)C(=O)N1 70676172 343523845 /nfs/dbraw/zinc/52/38/45/343523845.db2.gz OXJBWTUIWSGQNF-HTQZYQBOSA-N 0 0 197.234 0.466 10 0 ACAERN Cc1ccn([C@@H](C)C(=O)N(C)C)n1 70687651 343525088 /nfs/dbraw/zinc/52/50/88/343525088.db2.gz JVMYNVFGPHQNOT-QMMMGPOBSA-N 0 0 181.239 0.841 10 0 ACAERN Cc1ccn([C@H]2COCC[C@H]2O)n1 70686137 343525092 /nfs/dbraw/zinc/52/50/92/343525092.db2.gz MIBNSLMQYIJSIW-DTWKUNHWSA-N 0 0 182.223 0.514 10 0 ACAERN CCO[C@@H](C)c1nccc(NN)n1 70833136 343535368 /nfs/dbraw/zinc/53/53/68/343535368.db2.gz KUEFQNRMVDMQGW-LURJTMIESA-N 0 0 182.227 0.860 10 0 ACAERN OC1CN(Cc2cccnc2Cl)C1 70840678 343537277 /nfs/dbraw/zinc/53/72/77/343537277.db2.gz WXMAPVVCAZPVCP-UHFFFAOYSA-N 0 0 198.653 0.912 10 0 ACAERN OC1CN(CCc2ccncc2)C1 70841039 343537467 /nfs/dbraw/zinc/53/74/67/343537467.db2.gz XBVOHXPZFOAHHO-UHFFFAOYSA-N 0 0 178.235 0.301 10 0 ACAERN Cc1cccnc1CNC#N 70908733 343541655 /nfs/dbraw/zinc/54/16/55/343541655.db2.gz QNXYXOMIGMMHKD-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN CC[C@@H](C)[C@@H](C)N1CCNCC1=O 70937210 343542474 /nfs/dbraw/zinc/54/24/74/343542474.db2.gz ZUOZEZZTOWVMGZ-RKDXNWHRSA-N 0 0 184.283 0.853 10 0 ACAERN O=C(NCc1ncc[nH]1)NC1CC1 70819894 343533475 /nfs/dbraw/zinc/53/34/75/343533475.db2.gz GZTBEQKRZZWTPD-UHFFFAOYSA-N 0 0 180.211 0.371 10 0 ACAERN C[NH+](C)C1(CC(=O)[O-])CCC1 70822654 343534042 /nfs/dbraw/zinc/53/40/42/343534042.db2.gz OXZIAUTWJLHITF-UHFFFAOYSA-N 0 0 157.213 0.945 10 0 ACAERN C[C@H]1CCC[C@H]1NC(=S)NN 70833313 343535331 /nfs/dbraw/zinc/53/53/31/343535331.db2.gz GFKDMMXEQFJFBU-NTSWFWBYSA-N 0 0 173.285 0.513 10 0 ACAERN CCO[C@H](C)c1nccc(NN)n1 70833138 343535341 /nfs/dbraw/zinc/53/53/41/343535341.db2.gz KUEFQNRMVDMQGW-ZCFIWIBFSA-N 0 0 182.227 0.860 10 0 ACAERN C[C@H]1[NH2+][C@@H](C(=O)[O-])Cc2nc[nH]c21 71478761 343553450 /nfs/dbraw/zinc/55/34/50/343553450.db2.gz XTSJJYNGLGHMEP-INEUFUBQSA-N 0 0 181.195 0.070 10 0 ACAERN O[C@]1(c2cncc(F)c2)CCOC1 70962878 343544914 /nfs/dbraw/zinc/54/49/14/343544914.db2.gz IGPIOMDOXMXJLF-SECBINFHSA-N 0 0 183.182 0.829 10 0 ACAERN Cn1cnnc1CCn1cccc1 70961258 343544921 /nfs/dbraw/zinc/54/49/21/343544921.db2.gz BGHYIZAVSPDAQV-UHFFFAOYSA-N 0 0 176.223 0.859 10 0 ACAERN CCCn1cc([C@@]2(O)CCOC2)cn1 70962915 343544946 /nfs/dbraw/zinc/54/49/46/343544946.db2.gz MLWRMVIQCDXOKA-SNVBAGLBSA-N 0 0 196.250 0.901 10 0 ACAERN Cc1ccncc1NC(=S)NN 70958896 343544954 /nfs/dbraw/zinc/54/49/54/343544954.db2.gz PISRIIKSZMUUCA-UHFFFAOYSA-N 0 0 182.252 0.550 10 0 ACAERN CCn1cc([C@]2(O)CCOC2)cn1 70962967 343544955 /nfs/dbraw/zinc/54/49/55/343544955.db2.gz GTXFJHZEMQBEAT-VIFPVBQESA-N 0 0 182.223 0.511 10 0 ACAERN O[C@@]1(c2cncc(F)c2)CCOC1 70962873 343544960 /nfs/dbraw/zinc/54/49/60/343544960.db2.gz IGPIOMDOXMXJLF-VIFPVBQESA-N 0 0 183.182 0.829 10 0 ACAERN CCn1cc([C@@]2(O)CCOC2)cn1 70962971 343544977 /nfs/dbraw/zinc/54/49/77/343544977.db2.gz GTXFJHZEMQBEAT-SECBINFHSA-N 0 0 182.223 0.511 10 0 ACAERN Cc1ccncc1NC(N)=O 70958963 343544978 /nfs/dbraw/zinc/54/49/78/343544978.db2.gz BZBAEEHAAZTLMI-UHFFFAOYSA-N 0 0 151.169 0.881 10 0 ACAERN Cc1ccncc1N1CCC(=O)C1=O 70958741 343544984 /nfs/dbraw/zinc/54/49/84/343544984.db2.gz LXHXYYOQOHJCGS-UHFFFAOYSA-N 0 0 190.202 0.696 10 0 ACAERN Cn1ccc(N[C@H]2CCOC2)n1 70967399 343545838 /nfs/dbraw/zinc/54/58/38/343545838.db2.gz FCGLVDDFSCWZMX-ZETCQYMHSA-N 0 0 167.212 0.621 10 0 ACAERN CCn1c(=O)c(N)c(C2CC2)n1C 71006759 343547909 /nfs/dbraw/zinc/54/79/09/343547909.db2.gz JEDBUJPOMYCYAU-UHFFFAOYSA-N 0 0 181.239 0.666 10 0 ACAERN CNC(=O)c1ccc(N)c(NC)c1 71010125 343547937 /nfs/dbraw/zinc/54/79/37/343547937.db2.gz GVBZSCIIODKXIC-UHFFFAOYSA-N 0 0 179.223 0.670 10 0 ACAERN O[C@@H](CNc1cccnn1)C1CC1 71306257 343552007 /nfs/dbraw/zinc/55/20/07/343552007.db2.gz OCAGSKBLVCZTEZ-QMMMGPOBSA-N 0 0 179.223 0.659 10 0 ACAERN CC1=C[C@@H](N)N=C(Cl)N1 71260697 343552008 /nfs/dbraw/zinc/55/20/08/343552008.db2.gz CTLFMKQLADXDGX-BYPYZUCNSA-N 0 0 145.593 0.373 10 0 ACAERN Cc1cnn(-c2cnc(N)cn2)c1 72192481 343559915 /nfs/dbraw/zinc/55/99/15/343559915.db2.gz ZLMDDMMDDIKBPX-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CN1CCN(c2csc(N)n2)CC1 72192583 343559920 /nfs/dbraw/zinc/55/99/20/343559920.db2.gz WUASSEKJCPRPCB-UHFFFAOYSA-N 0 0 198.295 0.477 10 0 ACAERN Cc1nccn1-c1ccnc(N)n1 72192669 343560524 /nfs/dbraw/zinc/56/05/24/343560524.db2.gz GPDGSNTWNOBWNX-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CN(CC1CC1)C(=O)c1ccn(C)n1 72251146 343567496 /nfs/dbraw/zinc/56/74/96/343567496.db2.gz JBVYVJMHWPAORH-UHFFFAOYSA-N 0 0 193.250 0.902 10 0 ACAERN OCc1noc(-c2ccccc2O)n1 75260928 343576018 /nfs/dbraw/zinc/57/60/18/343576018.db2.gz BWUBAUVCPFVSMT-UHFFFAOYSA-N 0 0 192.174 0.935 10 0 ACAERN Cc1ncc2c(=O)occc2n1 72416336 343570378 /nfs/dbraw/zinc/57/03/78/343570378.db2.gz BBEVGWDPHLAJNM-UHFFFAOYSA-N 0 0 162.148 0.891 10 0 ACAERN NNc1n[nH]c(-c2ccccc2)n1 72416753 343570384 /nfs/dbraw/zinc/57/03/84/343570384.db2.gz GZPUEAXGFOZMJV-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1nc(NN)[nH]c(=O)c1CC(C)C 72417219 343570388 /nfs/dbraw/zinc/57/03/88/343570388.db2.gz HRJURJVMLBWRRO-UHFFFAOYSA-N 0 0 196.254 0.562 10 0 ACAERN C[C@H]1Cc2nc(N)ncc2[C@@H](O)C1 72416457 343570391 /nfs/dbraw/zinc/57/03/91/343570391.db2.gz SCHQAMILGHRWME-XNCJUZBTSA-N 0 0 179.223 0.675 10 0 ACAERN CN(C)N=c1nccc[nH]1 72416460 343570407 /nfs/dbraw/zinc/57/04/07/343570407.db2.gz HTHDMVMFFOLQLR-UHFFFAOYSA-N 0 0 138.174 0.365 10 0 ACAERN Cc1ccc(NN)[nH]1 72416109 343570417 /nfs/dbraw/zinc/57/04/17/343570417.db2.gz DVGCHSXORNLIMN-UHFFFAOYSA-N 0 0 111.148 0.609 10 0 ACAERN 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/nfs/dbraw/zinc/76/13/64/343761364.db2.gz OGZRRSDLKDBYTC-UHFFFAOYSA-N 0 0 182.179 0.421 10 0 ACAERN CC1NC2=C(OC1=O)C(=O)C(=O)C=C2 111334385 343754181 /nfs/dbraw/zinc/75/41/81/343754181.db2.gz MMRRUJWZPLIHQF-UHFFFAOYSA-N 0 0 193.158 0.067 10 0 ACAERN O=c1[nH]nnc2cc(F)c(F)cc12 117292799 343772616 /nfs/dbraw/zinc/77/26/16/343772616.db2.gz UYZXBAFXICWXRH-UHFFFAOYSA-N 0 0 183.117 0.596 10 0 ACAERN COC(=O)c1cnc(SC)cn1 118049671 343774608 /nfs/dbraw/zinc/77/46/08/343774608.db2.gz IVVDMMUYOVAXAW-UHFFFAOYSA-N 0 0 184.220 0.985 10 0 ACAERN COC(=O)[C@@H](C(N)=O)c1ccccc1 118361758 343775704 /nfs/dbraw/zinc/77/57/04/343775704.db2.gz JCKUPQHTQFBNPK-MRVPVSSYSA-N 0 0 193.202 0.429 10 0 ACAERN CC(C)[C@H]1OCCN1C[C@H](C)O 118374345 343775709 /nfs/dbraw/zinc/77/57/09/343775709.db2.gz UTULFFSFLUHNFE-DTWKUNHWSA-N 0 0 173.256 0.682 10 0 ACAERN C[C@@H](O)[C@H]1OC1(C)C 118659163 343776216 /nfs/dbraw/zinc/77/62/16/343776216.db2.gz YSDUPQNXIOJZPX-RFZPGFLSSA-N 0 0 116.160 0.545 10 0 ACAERN CSc1ncc2c(=O)[nH]n(C)c2n1 117191729 343772461 /nfs/dbraw/zinc/77/24/61/343772461.db2.gz GQVIJTAZMUXDKH-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN Cc1cc([C@H](NN)C(C)C)n(C)n1 126813231 343798130 /nfs/dbraw/zinc/79/81/30/343798130.db2.gz LMYJHBRAPCUVTC-SECBINFHSA-N 0 0 182.271 0.889 10 0 ACAERN CC(C)S(=O)(=O)N1CCCCO1 126912744 343799906 /nfs/dbraw/zinc/79/99/06/343799906.db2.gz HWWMVMZHVKMQBU-UHFFFAOYSA-N 0 0 193.268 0.752 10 0 ACAERN CC(C)(C)C1CN(N)C1 126906890 343799908 /nfs/dbraw/zinc/79/99/08/343799908.db2.gz RMFKEPSJTXIXMQ-UHFFFAOYSA-N 0 0 128.219 0.838 10 0 ACAERN CC[C@H](NN)[C@@H]1CCSC1 126912217 343799917 /nfs/dbraw/zinc/79/99/17/343799917.db2.gz LKTMEUNDASBAHP-RQJHMYQMSA-N 0 0 160.286 0.981 10 0 ACAERN C=C1c2ccccc2C(=O)N1N 126908578 343799921 /nfs/dbraw/zinc/79/99/21/343799921.db2.gz RWCMWZWLSZABPN-UHFFFAOYSA-N 0 0 160.176 0.987 10 0 ACAERN CCn1ncc(Cl)c1NN 126542367 343793855 /nfs/dbraw/zinc/79/38/55/343793855.db2.gz FHLZOSZCHQTSRY-UHFFFAOYSA-N 0 0 160.608 0.842 10 0 ACAERN Cc1nnc(NC2(CO)CC2)s1 126594252 343794465 /nfs/dbraw/zinc/79/44/65/343794465.db2.gz QVSJWQIOCQUYOD-UHFFFAOYSA-N 0 0 185.252 0.783 10 0 ACAERN OCC1(Nc2cc(F)ncn2)CC1 126618173 343794850 /nfs/dbraw/zinc/79/48/50/343794850.db2.gz SIJQVYTWBXAKLL-UHFFFAOYSA-N 0 0 183.186 0.553 10 0 ACAERN O=Cc1cnc(SC2COC2)nc1 126776950 343797267 /nfs/dbraw/zinc/79/72/67/343797267.db2.gz ZGCIANYPHUXNKE-UHFFFAOYSA-N 0 0 196.231 0.780 10 0 ACAERN CNc1cncc(NC2(CO)CC2)n1 127074804 343803721 /nfs/dbraw/zinc/80/37/21/343803721.db2.gz BVYUDBNAQMQWMG-UHFFFAOYSA-N 0 0 194.238 0.455 10 0 ACAERN Nc1nsc(NC2(CO)CC2)n1 127070111 343803725 /nfs/dbraw/zinc/80/37/25/343803725.db2.gz JJAYJXJVDKEXIV-UHFFFAOYSA-N 0 0 186.240 0.057 10 0 ACAERN NC(=O)Nc1ccc(N)c(F)c1 127064623 343803871 /nfs/dbraw/zinc/80/38/71/343803871.db2.gz XCBFMYPYFLBSRV-UHFFFAOYSA-N 0 0 169.159 0.899 10 0 ACAERN C[C@@H](C1CCCC1)N1CNCC1=O 127056849 343803877 /nfs/dbraw/zinc/80/38/77/343803877.db2.gz FVBJCHVVURNEQJ-QMMMGPOBSA-N 0 0 182.267 0.954 10 0 ACAERN Cn1cc(C[NH3+])c(N2CCCC2=O)n1 127137780 343804894 /nfs/dbraw/zinc/80/48/94/343804894.db2.gz ZJTBNVUTNOTMFF-UHFFFAOYSA-N 0 0 194.238 0.006 10 0 ACAERN NC1=NC(=O)N[C@@H]1c1cscn1 127147224 343804919 /nfs/dbraw/zinc/80/49/19/343804919.db2.gz HGKKMNNVOVUOEC-SCSAIBSYSA-N 0 0 182.208 0.265 10 0 ACAERN CC(C)Nc1nn(C)cc1C[NH3+] 127133004 343804993 /nfs/dbraw/zinc/80/49/93/343804993.db2.gz ZNFFBDZKTYEMDE-UHFFFAOYSA-N 0 0 168.244 0.699 10 0 ACAERN C[C@@H](NN)c1ccnnc1 127189934 343806793 /nfs/dbraw/zinc/80/67/93/343806793.db2.gz GMIJRNRBRFOPSG-RXMQYKEDSA-N 0 0 138.174 0.001 10 0 ACAERN Cc1cc([C@H](C)NN)c(C)nn1 127217218 343807300 /nfs/dbraw/zinc/80/73/00/343807300.db2.gz KPPSFIYBLWNHTQ-LURJTMIESA-N 0 0 166.228 0.618 10 0 ACAERN CCc1nnsc1[C@@H](C)NN 127213223 343807320 /nfs/dbraw/zinc/80/73/20/343807320.db2.gz BPOLCYOBTDFKJW-SCSAIBSYSA-N 0 0 172.257 0.625 10 0 ACAERN CC(C)[C@H](O)CNc1cccnn1 127205092 343807325 /nfs/dbraw/zinc/80/73/25/343807325.db2.gz FNESYMRTUINWNB-MRVPVSSYSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H](CC(N)=O)Nc1cccnn1 127210207 343807364 /nfs/dbraw/zinc/80/73/64/343807364.db2.gz GRFISIXXODIWSZ-ZCFIWIBFSA-N 0 0 180.211 0.152 10 0 ACAERN Cc1cc([C@@H](C)NN)c(C)nn1 127216992 343807367 /nfs/dbraw/zinc/80/73/67/343807367.db2.gz KPPSFIYBLWNHTQ-ZCFIWIBFSA-N 0 0 166.228 0.618 10 0 ACAERN CC(C)[C@@H](O)CNc1cccnn1 127205342 343807372 /nfs/dbraw/zinc/80/73/72/343807372.db2.gz FNESYMRTUINWNB-QMMMGPOBSA-N 0 0 181.239 0.905 10 0 ACAERN CCc1nnsc1[C@H](C)NN 127213462 343807374 /nfs/dbraw/zinc/80/73/74/343807374.db2.gz BPOLCYOBTDFKJW-BYPYZUCNSA-N 0 0 172.257 0.625 10 0 ACAERN C[C@@H]([NH3+])c1cnc(CO)s1 127206564 343807381 /nfs/dbraw/zinc/80/73/81/343807381.db2.gz XCBKYARGXWWKFU-SCSAIBSYSA-N 0 0 158.226 0.655 10 0 ACAERN C[C@@H](CC(N)=O)Nc1cccnn1 127209968 343807385 /nfs/dbraw/zinc/80/73/85/343807385.db2.gz GRFISIXXODIWSZ-LURJTMIESA-N 0 0 180.211 0.152 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H](C)NN)O1 127220556 343807390 /nfs/dbraw/zinc/80/73/90/343807390.db2.gz MQHKQRJUSMDTJZ-FSDSQADBSA-N 0 0 144.218 0.406 10 0 ACAERN Cn1cc(-c2cnc(N)nc2)cn1 127234831 343807859 /nfs/dbraw/zinc/80/78/59/343807859.db2.gz BOTWMDGPXSGOBU-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@@H]1C[C@H]([C@@H](C)NN)CO1 127224853 343807862 /nfs/dbraw/zinc/80/78/62/343807862.db2.gz PVXOXVFKNPFFTD-QYNIQEEDSA-N 0 0 144.218 0.263 10 0 ACAERN C[C@H](NN)[C@H]1CCSC1 127234311 343807869 /nfs/dbraw/zinc/80/78/69/343807869.db2.gz KSWJSWUKLQOPRQ-WDSKDSINSA-N 0 0 146.259 0.591 10 0 ACAERN C[C@H](O)c1cnc(CO)s1 127221115 343807870 /nfs/dbraw/zinc/80/78/70/343807870.db2.gz NMQOKIRZOPWNOR-BYPYZUCNSA-N 0 0 159.210 0.689 10 0 ACAERN C[C@@H]1CCO[C@H]1[C@@H](C)NN 127223806 343807892 /nfs/dbraw/zinc/80/78/92/343807892.db2.gz WRKPOTOFAAWEFF-FSDSQADBSA-N 0 0 144.218 0.263 10 0 ACAERN Cc1cnc(N)nc1NC1(CO)CC1 127073184 343803710 /nfs/dbraw/zinc/80/37/10/343803710.db2.gz CJTZDMHCDFBRQE-UHFFFAOYSA-N 0 0 194.238 0.304 10 0 ACAERN Cn1nccc1[C@H](N)C(F)(F)F 127620562 343815919 /nfs/dbraw/zinc/81/59/19/343815919.db2.gz PJEQSFMTXZHFMA-YFKPBYRVSA-N 0 0 179.145 0.982 10 0 ACAERN CN(c1cncc(CO)n1)C1CCC1 127692107 343816922 /nfs/dbraw/zinc/81/69/22/343816922.db2.gz VIFXRTXZGYZQAG-UHFFFAOYSA-N 0 0 193.250 0.958 10 0 ACAERN CO[C@H](C)CN1CCCN(N)C1=O 127697472 343816938 /nfs/dbraw/zinc/81/69/38/343816938.db2.gz NKNLODHGKFLQTG-SSDOTTSWSA-N 0 0 187.243 0.023 10 0 ACAERN CO[C@@H](C)CN1CCCN(N)C1=O 127697261 343816945 /nfs/dbraw/zinc/81/69/45/343816945.db2.gz NKNLODHGKFLQTG-ZETCQYMHSA-N 0 0 187.243 0.023 10 0 ACAERN CN1NC(=C2C=NN=C2)NC1=S 127765003 343818513 /nfs/dbraw/zinc/81/85/13/343818513.db2.gz MQIQOORROUHJPG-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN CSC[C@@H](C)NC(=S)NN 127794056 343819204 /nfs/dbraw/zinc/81/92/04/343819204.db2.gz KOHDJDHBOUOBRE-SCSAIBSYSA-N 0 0 179.314 0.076 10 0 ACAERN CCOc1nn(C)c(=S)[nH]1 127768433 343819232 /nfs/dbraw/zinc/81/92/32/343819232.db2.gz NTLUQZFDOAKKSL-UHFFFAOYSA-N 0 0 159.214 0.503 10 0 ACAERN CO[C@@H](C)Cc1noc(N)n1 127767696 343819271 /nfs/dbraw/zinc/81/92/71/343819271.db2.gz PRSVOJJCJAXABN-BYPYZUCNSA-N 0 0 157.173 0.229 10 0 ACAERN Cc1nc([C@@]2(N)C[C@H](C)N(C)C2)no1 127449004 343811940 /nfs/dbraw/zinc/81/19/40/343811940.db2.gz MMGAULJCRCJFMU-IMTBSYHQSA-N 0 0 196.254 0.256 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])C[C@@H](C)N(C)C1 127884709 343821056 /nfs/dbraw/zinc/82/10/56/343821056.db2.gz XSQAFWRFFSFEMM-APPZFPTMSA-N 0 0 186.255 0.143 10 0 ACAERN Cn1nncc1[C@H](O)c1ccncc1 127888316 343821062 /nfs/dbraw/zinc/82/10/62/343821062.db2.gz KENCSYFPEFLPTP-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1nncc1[C@@H](O)c1ccncc1 127888557 343821072 /nfs/dbraw/zinc/82/10/72/343821072.db2.gz KENCSYFPEFLPTP-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN O=C1CCNC(=O)N1C1CCC1 127938361 343821594 /nfs/dbraw/zinc/82/15/94/343821594.db2.gz XQWRXRZQXVHUAS-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN CC[C@H]1CC(=O)N(C2CC2)C(=O)N1 128022555 343823792 /nfs/dbraw/zinc/82/37/92/343823792.db2.gz JAXMLHDPIYRXRV-LURJTMIESA-N 0 0 182.223 0.869 10 0 ACAERN CC(C)C(=O)c1cnnn1C 128085526 343824299 /nfs/dbraw/zinc/82/42/99/343824299.db2.gz FCVGUGDRAVOFKI-UHFFFAOYSA-N 0 0 153.185 0.654 10 0 ACAERN Cn1nncc1C(=O)C[C@H]1CCCO1 128084074 343824316 /nfs/dbraw/zinc/82/43/16/343824316.db2.gz KRTJBTVAPIEVMC-SSDOTTSWSA-N 0 0 195.222 0.567 10 0 ACAERN Cn1nncc1C(=O)c1ccoc1 128106145 343824812 /nfs/dbraw/zinc/82/48/12/343824812.db2.gz WNNOMUCWMMBXHJ-UHFFFAOYSA-N 0 0 177.163 0.639 10 0 ACAERN C[C@H]1CC[C@H](Nc2n[nH]c(N)n2)C1 128096646 343824814 /nfs/dbraw/zinc/82/48/14/343824814.db2.gz FPZWWFCMBVRRSB-WDSKDSINSA-N 0 0 181.243 0.987 10 0 ACAERN C[C@@H]1CC[C@@H](n2nnnc2N)C1 128103610 343824816 /nfs/dbraw/zinc/82/48/16/343824816.db2.gz OAMGEFDIRAFQEY-PHDIDXHHSA-N 0 0 167.216 0.616 10 0 ACAERN CNc1nn(C)c(=O)n1C1CCC1 128098072 343824817 /nfs/dbraw/zinc/82/48/17/343824817.db2.gz XFAMZRZQFXSHDA-UHFFFAOYSA-N 0 0 182.227 0.349 10 0 ACAERN Cn1nncc1C(=O)C1CC1 128089147 343824823 /nfs/dbraw/zinc/82/48/23/343824823.db2.gz PLSWZWVNHDYVBT-UHFFFAOYSA-N 0 0 151.169 0.408 10 0 ACAERN C[C@H]1CC[C@@H](Nc2n[nH]c(N)n2)C1 128097115 343824829 /nfs/dbraw/zinc/82/48/29/343824829.db2.gz FPZWWFCMBVRRSB-NTSWFWBYSA-N 0 0 181.243 0.987 10 0 ACAERN Cn1nc(Cl)n(C2CCC2)c1=O 128097584 343824835 /nfs/dbraw/zinc/82/48/35/343824835.db2.gz OOAKSMGSWRRJOB-UHFFFAOYSA-N 0 0 187.630 0.960 10 0 ACAERN C[C@H](O)C(C)(C)Nc1ncncc1N 128103803 343824838 /nfs/dbraw/zinc/82/48/38/343824838.db2.gz ZZTJOHZKZRRNAH-LURJTMIESA-N 0 0 196.254 0.630 10 0 ACAERN CSC[C@H](C)NC=O 128093910 343824840 /nfs/dbraw/zinc/82/48/40/343824840.db2.gz CIBKEBGYZIUKCN-YFKPBYRVSA-N 0 0 133.216 0.484 10 0 ACAERN CON(C)C(=O)NC1CCC1 128101631 343824844 /nfs/dbraw/zinc/82/48/44/343824844.db2.gz LMCNFYZXDFUEKN-UHFFFAOYSA-N 0 0 158.201 0.742 10 0 ACAERN CCCC(=O)c1cnnn1C 128088513 343824845 /nfs/dbraw/zinc/82/48/45/343824845.db2.gz UYDHYYNGHAWRBG-UHFFFAOYSA-N 0 0 153.185 0.798 10 0 ACAERN Cn1nncc1C(=O)C(F)(F)F 128101826 343824850 /nfs/dbraw/zinc/82/48/50/343824850.db2.gz QRXFSYQDIFZAJF-UHFFFAOYSA-N 0 0 179.101 0.560 10 0 ACAERN C[C@@H](O)C(C)(C)Nc1ncncc1N 128103982 343824853 /nfs/dbraw/zinc/82/48/53/343824853.db2.gz ZZTJOHZKZRRNAH-ZCFIWIBFSA-N 0 0 196.254 0.630 10 0 ACAERN C[C@@H]1CC[C@@H](Nc2n[nH]c(N)n2)C1 128096879 343824859 /nfs/dbraw/zinc/82/48/59/343824859.db2.gz FPZWWFCMBVRRSB-PHDIDXHHSA-N 0 0 181.243 0.987 10 0 ACAERN Cn1nncc1C(=O)[C@H]1CCCO1 128116599 343825341 /nfs/dbraw/zinc/82/53/41/343825341.db2.gz FJJNEYRPAYUTFN-SSDOTTSWSA-N 0 0 181.195 0.177 10 0 ACAERN Cn1nncc1C(=O)[C@H]1CCOC1 128117511 343825343 /nfs/dbraw/zinc/82/53/43/343825343.db2.gz RVGYZGSILYEHQI-LURJTMIESA-N 0 0 181.195 0.034 10 0 ACAERN Cn1nncc1C(=O)[C@@H]1CCCO1 128116361 343825371 /nfs/dbraw/zinc/82/53/71/343825371.db2.gz FJJNEYRPAYUTFN-ZETCQYMHSA-N 0 0 181.195 0.177 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)c1cnnn1C 128125245 343825380 /nfs/dbraw/zinc/82/53/80/343825380.db2.gz XITVLGWZDCAQAE-RITPCOANSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)c1cnnn1C 128125484 343825381 /nfs/dbraw/zinc/82/53/81/343825381.db2.gz XITVLGWZDCAQAE-WDSKDSINSA-N 0 0 165.196 0.654 10 0 ACAERN Cn1nncc1C(=O)[C@@]1(C)CCCO1 128138254 343825391 /nfs/dbraw/zinc/82/53/91/343825391.db2.gz FOZQNRMVLSHUCP-SECBINFHSA-N 0 0 195.222 0.567 10 0 ACAERN C[C@H]1C[C@H]1C(=O)c1cnnn1C 128125955 343825403 /nfs/dbraw/zinc/82/54/03/343825403.db2.gz XITVLGWZDCAQAE-NTSWFWBYSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)c1cnnn1C 128125710 343825414 /nfs/dbraw/zinc/82/54/14/343825414.db2.gz XITVLGWZDCAQAE-PHDIDXHHSA-N 0 0 165.196 0.654 10 0 ACAERN Cn1nncc1C(=O)[C@H]1CCCS1 128144121 343825751 /nfs/dbraw/zinc/82/57/51/343825751.db2.gz XKAKPWOCZZSZQX-SSDOTTSWSA-N 0 0 197.263 0.893 10 0 ACAERN Cn1nncc1C(=O)c1cscn1 128142675 343825785 /nfs/dbraw/zinc/82/57/85/343825785.db2.gz AFKOWOOZYPCNEB-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN C[C@H]1CCO[C@H]1c1nc(N)n(C)n1 128216827 343826427 /nfs/dbraw/zinc/82/64/27/343826427.db2.gz LOFPOARCZSNIAC-NTSWFWBYSA-N 0 0 182.227 0.495 10 0 ACAERN Cc1ncccc1-c1nc(N)n(C)n1 128214530 343826429 /nfs/dbraw/zinc/82/64/29/343826429.db2.gz ZLCMJRRXNFMYIC-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1ccoc1-c1nc(N)n(C)n1 128219997 343826436 /nfs/dbraw/zinc/82/64/36/343826436.db2.gz GZASSTAEHCGBIH-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cn1nncc1[C@H](N)c1ccccn1 128300433 343828371 /nfs/dbraw/zinc/82/83/71/343828371.db2.gz XSYWOTBGXRMUQG-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN OCc1coc(N2CCC[C@H]2CO)n1 128299088 343828383 /nfs/dbraw/zinc/82/83/83/343828383.db2.gz CZDGHFIMVISLPP-QMMMGPOBSA-N 0 0 198.222 0.128 10 0 ACAERN CO[C@@H](C)Cc1nc(O)c(C)c(=O)[nH]1 127844320 343820166 /nfs/dbraw/zinc/82/01/66/343820166.db2.gz DKKKEPYURVTSPZ-YFKPBYRVSA-N 0 0 198.222 0.361 10 0 ACAERN C[C@@H](CO)CN(C)CC(F)F 128391787 343830479 /nfs/dbraw/zinc/83/04/79/343830479.db2.gz GHLCDVGPXDAXJY-ZCFIWIBFSA-N 0 0 167.199 0.812 10 0 ACAERN C[C@H](CO)CN(C)CC(F)F 128391583 343830502 /nfs/dbraw/zinc/83/05/02/343830502.db2.gz GHLCDVGPXDAXJY-LURJTMIESA-N 0 0 167.199 0.812 10 0 ACAERN CC[C@]1(C)CNC(=O)NC1=O 128425170 343831085 /nfs/dbraw/zinc/83/10/85/343831085.db2.gz SSRZFRBHLWWDIE-SSDOTTSWSA-N 0 0 156.185 0.242 10 0 ACAERN C[C@H](O)C(C)(C)N1CCCC1=O 128526532 343833374 /nfs/dbraw/zinc/83/33/74/343833374.db2.gz PWKRWFHCPQUHFP-ZETCQYMHSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@H](O)C(C)(C)N1CCCOC1=O 128540712 343833629 /nfs/dbraw/zinc/83/36/29/343833629.db2.gz SWSWOUQYMAZSEW-ZETCQYMHSA-N 0 0 187.239 0.988 10 0 ACAERN Cn1nncc1[C@H](N)c1cncs1 128558181 343833932 /nfs/dbraw/zinc/83/39/32/343833932.db2.gz NNPWSKGCXGIYQP-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cc1ocnc1Cn1cc(C=O)nn1 128611131 343834548 /nfs/dbraw/zinc/83/45/48/343834548.db2.gz QIWPNCLUGDYLLY-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN CC1CC(NC(=O)[C@@H]2CNC(=O)C2)C1 128835225 343838597 /nfs/dbraw/zinc/83/85/97/343838597.db2.gz ZFKQSXWDJSKWQK-WTIBDHCWSA-N 0 0 196.250 0.037 10 0 ACAERN CC(=O)CCc1cnnn1C 128831524 343838602 /nfs/dbraw/zinc/83/86/02/343838602.db2.gz LPLQDJJJJBLMBK-UHFFFAOYSA-N 0 0 153.185 0.337 10 0 ACAERN Cn1nncc1[C@H]1CCC(=O)C1 128830792 343838613 /nfs/dbraw/zinc/83/86/13/343838613.db2.gz LSEFGKOQJUEPHY-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]1c1cnnn1C 128839077 343838657 /nfs/dbraw/zinc/83/86/57/343838657.db2.gz MAKORANJUXZDIZ-NKWVEPMBSA-N 0 0 179.223 0.898 10 0 ACAERN Cn1nc(-c2cccc(N)n2)nc1N 128323647 343828676 /nfs/dbraw/zinc/82/86/76/343828676.db2.gz PEQZDJJLMOLXHG-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1nc([C@H]2CCCCN2)nc1N 128328107 343828702 /nfs/dbraw/zinc/82/87/02/343828702.db2.gz UBPAGQLLTAULRE-ZCFIWIBFSA-N 0 0 181.243 0.212 10 0 ACAERN Cn1nc(-c2ccsc2N)nc1N 128308696 343828886 /nfs/dbraw/zinc/82/88/86/343828886.db2.gz KEBDUTPUXRZPGA-UHFFFAOYSA-N 0 0 195.251 0.708 10 0 ACAERN Cc1nn(C)cc1C(N)=S 128304591 343828915 /nfs/dbraw/zinc/82/89/15/343828915.db2.gz FOJPETOCLYLETA-UHFFFAOYSA-N 0 0 155.226 0.363 10 0 ACAERN Cn1nc(CNC2CCCC2)nc1N 128314188 343828922 /nfs/dbraw/zinc/82/89/22/343828922.db2.gz VBSMQEFRIWDLQL-UHFFFAOYSA-N 0 0 195.270 0.430 10 0 ACAERN Cc1nn(C)cc1[C@H](N)c1ncon1 128354748 343829274 /nfs/dbraw/zinc/82/92/74/343829274.db2.gz VMANLARIFNIKJD-ZETCQYMHSA-N 0 0 193.210 0.160 10 0 ACAERN Cc1nn(C)cc1[C@H]1C[C@@H](O)CCO1 128894331 343839971 /nfs/dbraw/zinc/83/99/71/343839971.db2.gz CCOALDGEAFUCOE-WCBMZHEXSA-N 0 0 196.250 0.941 10 0 ACAERN NNCc1cccc2nccnc12 129007210 343842556 /nfs/dbraw/zinc/84/25/56/343842556.db2.gz ZDAYUMYUENZZHP-UHFFFAOYSA-N 0 0 174.207 0.593 10 0 ACAERN Cc1nn(C)cc1[C@@H]1CC(=O)N[C@H]1C 129039605 343843111 /nfs/dbraw/zinc/84/31/11/343843111.db2.gz YMDKWFHCOJPLKC-POYBYMJQSA-N 0 0 193.250 0.721 10 0 ACAERN Cc1nn(C)cc1[C@@H]1CNC(=O)C1 129038526 343843123 /nfs/dbraw/zinc/84/31/23/343843123.db2.gz NHTGMHZAZQUWMD-ZETCQYMHSA-N 0 0 179.223 0.332 10 0 ACAERN Cc1nn(C)cc1[C@H]1CC(=O)N[C@@H]1C 129039403 343843131 /nfs/dbraw/zinc/84/31/31/343843131.db2.gz YMDKWFHCOJPLKC-SVRRBLITSA-N 0 0 193.250 0.721 10 0 ACAERN Cc1nn(C)cc1[C@H]1CNC(=O)C1 129038302 343843142 /nfs/dbraw/zinc/84/31/42/343843142.db2.gz NHTGMHZAZQUWMD-SSDOTTSWSA-N 0 0 179.223 0.332 10 0 ACAERN CCC1(NS(C)(=O)=O)CCC1 129045753 343843146 /nfs/dbraw/zinc/84/31/46/343843146.db2.gz PTUAXVIUPALNJL-UHFFFAOYSA-N 0 0 177.269 0.868 10 0 ACAERN Cc1nn(C)cc1[C@@H]1CC(=O)N[C@@H]1C 129039198 343843148 /nfs/dbraw/zinc/84/31/48/343843148.db2.gz YMDKWFHCOJPLKC-HTRCEHHLSA-N 0 0 193.250 0.721 10 0 ACAERN Cc1nn(C)cc1[C@@H]1OCC[C@H]1CO 129150009 343845303 /nfs/dbraw/zinc/84/53/03/343845303.db2.gz VUKNOACJVYICIF-WCBMZHEXSA-N 0 0 196.250 0.798 10 0 ACAERN C[C@H]1CC[C@H](N2CC(=O)CC2=O)C1 129241164 343846214 /nfs/dbraw/zinc/84/62/14/343846214.db2.gz AQGPHVXRPCOPPC-YUMQZZPRSA-N 0 0 181.235 0.976 10 0 ACAERN Cc1c[nH]nc1NC(=O)[C@@H](C)[NH3+] 129221283 343846220 /nfs/dbraw/zinc/84/62/20/343846220.db2.gz RTNPSXIDPPNWIF-RXMQYKEDSA-N 0 0 168.200 0.004 10 0 ACAERN C[C@@H]1CC[C@@H](N2CC(=O)CC2=O)C1 129241389 343846224 /nfs/dbraw/zinc/84/62/24/343846224.db2.gz AQGPHVXRPCOPPC-HTQZYQBOSA-N 0 0 181.235 0.976 10 0 ACAERN OCc1nc(C[C@@H]2CCCCO2)no1 129252270 343847202 /nfs/dbraw/zinc/84/72/02/343847202.db2.gz FUCXVQWSKXSECR-ZETCQYMHSA-N 0 0 198.222 0.674 10 0 ACAERN CC[NH2+]CC(=O)Nc1n[nH]cc1C 129251099 343847203 /nfs/dbraw/zinc/84/72/03/343847203.db2.gz YBKZHTSJOMLVPZ-UHFFFAOYSA-N 0 0 182.227 0.266 10 0 ACAERN CCc1cc2[nH]c(=O)cc(O)n2n1 129400171 343849100 /nfs/dbraw/zinc/84/91/00/343849100.db2.gz OIRAWRPYFOWDEZ-UHFFFAOYSA-N 0 0 179.179 0.291 10 0 ACAERN N[C@H](CCO)c1nc2ncccc2o1 129471485 343851085 /nfs/dbraw/zinc/85/10/85/343851085.db2.gz IIHTYYYJWBCWIA-ZCFIWIBFSA-N 0 0 193.206 0.605 10 0 ACAERN Cc1[nH]nc(NC(=O)CCCO)c1C 129478008 343851158 /nfs/dbraw/zinc/85/11/58/343851158.db2.gz KKKZCPFWJLSTME-UHFFFAOYSA-N 0 0 197.238 0.738 10 0 ACAERN CCNc1nc(N)c(C(N)=O)s1 128920259 343839903 /nfs/dbraw/zinc/83/99/03/343839903.db2.gz QYWKCVLXKALDRG-UHFFFAOYSA-N 0 0 186.240 0.256 10 0 ACAERN CC(C)(C)[C@H]([NH3+])Cc1n[nH]c(=O)[n-]1 129666177 343854789 /nfs/dbraw/zinc/85/47/89/343854789.db2.gz BJWOELDCVJCTIR-RXMQYKEDSA-N 0 0 184.243 0.014 10 0 ACAERN CC(C)c1nc([C@@H](N)CO)no1 129691801 343854791 /nfs/dbraw/zinc/85/47/91/343854791.db2.gz CNDRCMJFGILQHL-YFKPBYRVSA-N 0 0 171.200 0.185 10 0 ACAERN N[C@@H](CO)c1noc(C2CCCC2)n1 129689641 343854793 /nfs/dbraw/zinc/85/47/93/343854793.db2.gz AGJLSAYSPOSKDT-ZETCQYMHSA-N 0 0 197.238 0.719 10 0 ACAERN CC1(C)CC[C@H](NC(=S)NN)C1 129704353 343855258 /nfs/dbraw/zinc/85/52/58/343855258.db2.gz FLUIODLEOCEQMA-LURJTMIESA-N 0 0 187.312 0.903 10 0 ACAERN C[C@H]1CC[C@H](NC(=S)NN)C1 129703727 343855276 /nfs/dbraw/zinc/85/52/76/343855276.db2.gz GAZIIXJEAILRFF-WDSKDSINSA-N 0 0 173.285 0.513 10 0 ACAERN COCOC1CCC(O)CC1 129741363 343855891 /nfs/dbraw/zinc/85/58/91/343855891.db2.gz OLKAENHXBJZFGF-UHFFFAOYSA-N 0 0 160.213 0.910 10 0 ACAERN CC1(C)C(N2CNCC2=O)C1(C)C 129836809 343857619 /nfs/dbraw/zinc/85/76/19/343857619.db2.gz XKTYDKZVRUCLLL-UHFFFAOYSA-N 0 0 182.267 0.810 10 0 ACAERN CCNc1ccc(C(=O)NC)nc1 130039423 343860396 /nfs/dbraw/zinc/86/03/96/343860396.db2.gz CNAYATJBEMYSLU-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CC[C@@H](NN)c1ncc[nH]1 129606612 343853774 /nfs/dbraw/zinc/85/37/74/343853774.db2.gz VQGMSNOKCXNXMK-RXMQYKEDSA-N 0 0 140.190 0.324 10 0 ACAERN NN[C@H](c1ncc[nH]1)C1CC1 129592487 343853788 /nfs/dbraw/zinc/85/37/88/343853788.db2.gz DWVOJWPZWLHYRL-LURJTMIESA-N 0 0 152.201 0.324 10 0 ACAERN NN[C@@H](c1ncc[nH]1)C1CC1 129592227 343853791 /nfs/dbraw/zinc/85/37/91/343853791.db2.gz DWVOJWPZWLHYRL-ZCFIWIBFSA-N 0 0 152.201 0.324 10 0 ACAERN CSCCN1CCO[C@@H](CO)C1 129641016 343854265 /nfs/dbraw/zinc/85/42/65/343854265.db2.gz GYZFQYPZZRVGMZ-MRVPVSSYSA-N 0 0 191.296 0.043 10 0 ACAERN CC1(NC(=S)NN)CCC1 129641730 343854278 /nfs/dbraw/zinc/85/42/78/343854278.db2.gz NYZMKHAXFKDRRR-UHFFFAOYSA-N 0 0 159.258 0.267 10 0 ACAERN COc1n[nH]c(NC(=O)NC2CC2)n1 129615974 343854280 /nfs/dbraw/zinc/85/42/80/343854280.db2.gz PHGIRCABNVKEGO-UHFFFAOYSA-N 0 0 197.198 0.097 10 0 ACAERN O=C1NCCCN1C1(CO)CCC1 129621866 343854289 /nfs/dbraw/zinc/85/42/89/343854289.db2.gz YYLXDFNJUJZIPQ-UHFFFAOYSA-N 0 0 184.239 0.317 10 0 ACAERN NCc1nnc(C(F)(F)C(F)F)o1 129643242 343854302 /nfs/dbraw/zinc/85/43/02/343854302.db2.gz ISIUHIOQHSSUFV-UHFFFAOYSA-N 0 0 199.107 0.885 10 0 ACAERN N[C@H](CO)c1noc(C2CCCC2)n1 129689411 343854724 /nfs/dbraw/zinc/85/47/24/343854724.db2.gz AGJLSAYSPOSKDT-SSDOTTSWSA-N 0 0 197.238 0.719 10 0 ACAERN O=C([O-])[C@@H]1COC[C@@H]1[NH2+]C1CCCC1 129678593 343854728 /nfs/dbraw/zinc/85/47/28/343854728.db2.gz KNPNWWVLOCHLTN-BDAKNGLRSA-N 0 0 199.250 0.618 10 0 ACAERN CC(C)(C)[C@@H]([NH3+])Cc1n[nH]c(=O)[n-]1 129666382 343854731 /nfs/dbraw/zinc/85/47/31/343854731.db2.gz BJWOELDCVJCTIR-YFKPBYRVSA-N 0 0 184.243 0.014 10 0 ACAERN CC(C)c1nc([C@H](N)CO)no1 129691555 343854734 /nfs/dbraw/zinc/85/47/34/343854734.db2.gz CNDRCMJFGILQHL-RXMQYKEDSA-N 0 0 171.200 0.185 10 0 ACAERN O=C([O-])[C@H]1COC[C@H]1[NH2+]C1CCCC1 129677974 343854736 /nfs/dbraw/zinc/85/47/36/343854736.db2.gz KNPNWWVLOCHLTN-DTWKUNHWSA-N 0 0 199.250 0.618 10 0 ACAERN O=C([O-])[C@H]1COC[C@@H]1[NH2+]C1CCCC1 129678190 343854763 /nfs/dbraw/zinc/85/47/63/343854763.db2.gz KNPNWWVLOCHLTN-IUCAKERBSA-N 0 0 199.250 0.618 10 0 ACAERN O=C([O-])[C@@H]1COC[C@H]1[NH2+]C1CCCC1 129678387 343854783 /nfs/dbraw/zinc/85/47/83/343854783.db2.gz KNPNWWVLOCHLTN-RKDXNWHRSA-N 0 0 199.250 0.618 10 0 ACAERN Cc1ccc(N)cc1[S@@](=O)CCO 130294084 343866355 /nfs/dbraw/zinc/86/63/55/343866355.db2.gz QBTNGLVJZIINMB-CYBMUJFWSA-N 0 0 199.275 0.677 10 0 ACAERN Cc1ccc(N)cc1[S@](=O)CCO 130294286 343866389 /nfs/dbraw/zinc/86/63/89/343866389.db2.gz QBTNGLVJZIINMB-ZDUSSCGKSA-N 0 0 199.275 0.677 10 0 ACAERN Cc1cc([S@](=O)CCO)ccc1N 130289090 343866391 /nfs/dbraw/zinc/86/63/91/343866391.db2.gz ZWIWFRZIMZFZNK-ZDUSSCGKSA-N 0 0 199.275 0.677 10 0 ACAERN CC(C)[C@H]1NCC(=O)N1[C@H]1CCOC1 130454311 343868819 /nfs/dbraw/zinc/86/88/19/343868819.db2.gz CQUCDZAZNOUZLD-WPRPVWTQSA-N 0 0 198.266 0.189 10 0 ACAERN O=C(Cc1ccco1)c1nc[nH]n1 130634089 343871673 /nfs/dbraw/zinc/87/16/73/343871673.db2.gz COLFFUSYCSTJBM-UHFFFAOYSA-N 0 0 177.163 0.823 10 0 ACAERN C[C@H](OCC(F)F)C(N)=S 130641239 343871681 /nfs/dbraw/zinc/87/16/81/343871681.db2.gz HHJKFVPKUVCRLE-VKHMYHEASA-N 0 0 169.196 0.943 10 0 ACAERN O=C1CN(Cc2ccoc2)C(=O)N1 130908276 343877118 /nfs/dbraw/zinc/87/71/18/343877118.db2.gz RLPPCVKLDKDTJK-UHFFFAOYSA-N 0 0 180.163 0.331 10 0 ACAERN CNC(=S)N[C@H]1CCC[C@H]1OC 130905272 343877204 /nfs/dbraw/zinc/87/72/04/343877204.db2.gz KMANOWWEUAGMGP-NKWVEPMBSA-N 0 0 188.296 0.648 10 0 ACAERN O=C1CCN(Cc2ccoc2)C(=O)N1 130908938 343877696 /nfs/dbraw/zinc/87/76/96/343877696.db2.gz GROWDPXEHOBEOC-UHFFFAOYSA-N 0 0 194.190 0.722 10 0 ACAERN CCN1C(=S)N=NC1[C@H](C)O 130919868 343877820 /nfs/dbraw/zinc/87/78/20/343877820.db2.gz YUKKLWKLAZJCLK-BYPYZUCNSA-N 0 0 173.241 0.640 10 0 ACAERN C[C@H](O)CCS[C@@H](C)CO 130957627 343877828 /nfs/dbraw/zinc/87/78/28/343877828.db2.gz RKWCPKOACYTMGX-BQBZGAKWSA-N 0 0 164.270 0.871 10 0 ACAERN C[C@H](O)C1N=NC(=S)N1C1CC1 130920538 343877842 /nfs/dbraw/zinc/87/78/42/343877842.db2.gz VGBMJPDLUZORMQ-BYPYZUCNSA-N 0 0 185.252 0.955 10 0 ACAERN CNC(=O)N[C@H]1CCCCC[C@@H]1O 130910575 343877844 /nfs/dbraw/zinc/87/78/44/343877844.db2.gz FTWBMVVEPFMKGA-YUMQZZPRSA-N 0 0 186.255 0.609 10 0 ACAERN NN[C@@H]1NCCc2ccccc21 130976505 343878279 /nfs/dbraw/zinc/87/82/79/343878279.db2.gz QBACERSUBADRRZ-VIFPVBQESA-N 0 0 163.224 0.294 10 0 ACAERN CCOc1cncc(NN)c1 130971075 343878348 /nfs/dbraw/zinc/87/83/48/343878348.db2.gz SZLWGJJXNCVNTB-UHFFFAOYSA-N 0 0 153.185 0.766 10 0 ACAERN NNc1cc(Cl)cnc1N 130975179 343878351 /nfs/dbraw/zinc/87/83/51/343878351.db2.gz XURNQZAQZYRTHC-UHFFFAOYSA-N 0 0 158.592 0.603 10 0 ACAERN Cc1ccnc(N)c1NN 130971901 343878353 /nfs/dbraw/zinc/87/83/53/343878353.db2.gz PMDOVRXXPNXCJQ-UHFFFAOYSA-N 0 0 138.174 0.258 10 0 ACAERN NNc1ccoc1 130971244 343878365 /nfs/dbraw/zinc/87/83/65/343878365.db2.gz DBYFYWTYAJMTBS-UHFFFAOYSA-N 0 0 98.105 0.565 10 0 ACAERN COC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 130979575 343878873 /nfs/dbraw/zinc/87/88/73/343878873.db2.gz AZYXMUHZCULKQI-QYNIQEEDSA-N 0 0 171.196 0.662 10 0 ACAERN C[C@@H]1NCC(=O)N1C[C@]1(C)CCCO1 130981696 343878882 /nfs/dbraw/zinc/87/88/82/343878882.db2.gz JEMRWNZOXWWEAE-SCZZXKLOSA-N 0 0 198.266 0.333 10 0 ACAERN C[C@@H]([NH3+])c1n[nH]c(=O)n1C(C)(C)C 131151626 343880838 /nfs/dbraw/zinc/88/08/38/343880838.db2.gz QFMFUZPYIIBTKU-RXMQYKEDSA-N 0 0 184.243 0.346 10 0 ACAERN CC[C@H]1N[C@@H](C)C(=O)N1CC(F)F 131295857 343883517 /nfs/dbraw/zinc/88/35/17/343883517.db2.gz WSNHYGNBWANZQD-FSPLSTOPSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@@H]1N[C@H](C)N(CC(F)F)C1=O 131317813 343884061 /nfs/dbraw/zinc/88/40/61/343884061.db2.gz SVKFWDBLJALIJO-WHFBIAKZSA-N 0 0 178.182 0.418 10 0 ACAERN C[C@H]1N[C@@H](C)N(CC(F)F)C1=O 131317152 343884066 /nfs/dbraw/zinc/88/40/66/343884066.db2.gz SVKFWDBLJALIJO-RFZPGFLSSA-N 0 0 178.182 0.418 10 0 ACAERN C[C@@H]1OCC[C@@H]1N1CNC2(CC2)C1=O 132039655 343892948 /nfs/dbraw/zinc/89/29/48/343892948.db2.gz AUHIRSHCVNBXIZ-YUMQZZPRSA-N 0 0 196.250 0.086 10 0 ACAERN ON[C@@H]1COc2cc(O)ccc21 132058328 343893395 /nfs/dbraw/zinc/89/33/95/343893395.db2.gz CVFTWKBDJUNQSH-SSDOTTSWSA-N 0 0 167.164 0.805 10 0 ACAERN C[C@H](NO)C(C)(C)O 132115594 343894248 /nfs/dbraw/zinc/89/42/48/343894248.db2.gz KFNPCXJEAJFNJE-BYPYZUCNSA-N 0 0 119.164 0.125 10 0 ACAERN CC[C@@H]1C[C@H](NO)CCO1 132131265 343894773 /nfs/dbraw/zinc/89/47/73/343894773.db2.gz MKSGLCMUGUDKNN-RNFRBKRXSA-N 0 0 145.202 0.923 10 0 ACAERN C[C@@H]1CC(NO)C[C@@H](C)O1 132167334 343895184 /nfs/dbraw/zinc/89/51/84/343895184.db2.gz VQBKXHYOTWDYJH-PHDIDXHHSA-N 0 0 145.202 0.921 10 0 ACAERN Nc1ccsc1CNO 132159661 343895200 /nfs/dbraw/zinc/89/52/00/343895200.db2.gz ORXWRRBYNVBSQY-UHFFFAOYSA-N 0 0 144.199 0.809 10 0 ACAERN Nc1cn(Cc2ccoc2)nn1 132214332 343895595 /nfs/dbraw/zinc/89/55/95/343895595.db2.gz WNZMTNHBIMXJFZ-UHFFFAOYSA-N 0 0 164.168 0.502 10 0 ACAERN C[C@@H]1CCN(N)C[C@@H]1C 132208733 343895599 /nfs/dbraw/zinc/89/55/99/343895599.db2.gz BVOBIEAAHDJBLR-RQJHMYQMSA-N 0 0 128.219 0.838 10 0 ACAERN O=Cc1cn(Cc2ccoc2)nn1 132193675 343895612 /nfs/dbraw/zinc/89/56/12/343895612.db2.gz FIKSAMVRSFSZPW-UHFFFAOYSA-N 0 0 177.163 0.732 10 0 ACAERN C[C@H]1CCN(N)C[C@@H]1C 132208937 343895619 /nfs/dbraw/zinc/89/56/19/343895619.db2.gz BVOBIEAAHDJBLR-BQBZGAKWSA-N 0 0 128.219 0.838 10 0 ACAERN Cc1c(N)nnn1Cc1ccoc1 132214563 343895624 /nfs/dbraw/zinc/89/56/24/343895624.db2.gz NCLTYHZPEVPXJM-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN CC(C)[C@H]1NCN(CC(F)F)C1=O 131345217 343884419 /nfs/dbraw/zinc/88/44/19/343884419.db2.gz LWPSIPIYXXIGJZ-SSDOTTSWSA-N 0 0 192.209 0.665 10 0 ACAERN CO[C@H](c1nc(O)cc(=O)[nH]1)C1CC1 131443938 343886027 /nfs/dbraw/zinc/88/60/27/343886027.db2.gz WZSRWGQTQOCAMX-QMMMGPOBSA-N 0 0 196.206 0.573 10 0 ACAERN O=C1CC(=O)N(Cc2cncs2)C1 131548445 343886510 /nfs/dbraw/zinc/88/65/10/343886510.db2.gz JHJTWXWYBGENOB-UHFFFAOYSA-N 0 0 196.231 0.445 10 0 ACAERN Cc1c(N)n[nH]c1-c1ccnnc1 132498469 343898730 /nfs/dbraw/zinc/89/87/30/343898730.db2.gz IVESKZPYRCGBSM-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN S=C1N=NC(c2ccnnc2)N1 132515032 343899539 /nfs/dbraw/zinc/89/95/39/343899539.db2.gz XRQKRNTZHREHBM-UHFFFAOYSA-N 0 0 179.208 0.550 10 0 ACAERN Brc1cncc2nnnn12 44610573 166009993 /nfs/dbraw/zinc/00/99/93/166009993.db2.gz PXFIODWUJDFNBD-UHFFFAOYSA-N 0 0 199.999 0.282 10 0 ACAERN Brc1nccc2ncnn12 82384071 166010669 /nfs/dbraw/zinc/01/06/69/166010669.db2.gz KWMVNBIRBNBXHW-UHFFFAOYSA-N 0 0 199.011 0.887 10 0 ACAERN C[C@@H]1C[C@]1(O)c1ccnnc1 132609578 343901345 /nfs/dbraw/zinc/90/13/45/343901345.db2.gz DSFKSGXSJXDYFI-HTRCEHHLSA-N 0 0 150.181 0.704 10 0 ACAERN COC[C@H](O)c1ncc(C)cn1 132589122 343901346 /nfs/dbraw/zinc/90/13/46/343901346.db2.gz JYIJKRWRZJKNLR-ZETCQYMHSA-N 0 0 168.196 0.465 10 0 ACAERN CC(C)C[C@H]1NC2(CC2)C(=O)N1C 132589204 343901347 /nfs/dbraw/zinc/90/13/47/343901347.db2.gz FIVUXRCSWBYSDD-QMMMGPOBSA-N 0 0 182.267 0.953 10 0 ACAERN CCCC[C@@H]1N[C@H](C)N(C)C1=O 132605761 343901358 /nfs/dbraw/zinc/90/13/58/343901358.db2.gz FQWKEWSZIXZQIZ-YUMQZZPRSA-N 0 0 170.256 0.953 10 0 ACAERN CCC[C@@H]1N[C@@H](CC)C(=O)N1C 132591427 343901361 /nfs/dbraw/zinc/90/13/61/343901361.db2.gz FIHJMPMURRUMGN-JGVFFNPUSA-N 0 0 170.256 0.953 10 0 ACAERN CCC[C@@H]1N[C@H](C)N(C)C1=O 132596597 343901367 /nfs/dbraw/zinc/90/13/67/343901367.db2.gz OUSWMAWLSXZMNB-BQBZGAKWSA-N 0 0 156.229 0.563 10 0 ACAERN CC[C@@H]1N[C@@H](C)N(C)C1=O 132631510 343901910 /nfs/dbraw/zinc/90/19/10/343901910.db2.gz YRLKZDFCGXPSBC-RITPCOANSA-N 0 0 142.202 0.173 10 0 ACAERN CC[C@H](C)[C@@H]1N[C@@H](C)N(C)C1=O 132651434 343901922 /nfs/dbraw/zinc/90/19/22/343901922.db2.gz SHGSBRKABUZGKO-RNJXMRFFSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@@H]1N[C@H](C)N(C)C1=O 132631985 343901927 /nfs/dbraw/zinc/90/19/27/343901927.db2.gz YRLKZDFCGXPSBC-WDSKDSINSA-N 0 0 142.202 0.173 10 0 ACAERN CCC[C@@H]1N[C@@H](C)C(=O)N1C 132647194 343901929 /nfs/dbraw/zinc/90/19/29/343901929.db2.gz TVOGOFHTYASKMC-NKWVEPMBSA-N 0 0 156.229 0.563 10 0 ACAERN CCC[C@@H]1N[C@H](C)C(=O)N1C 132646755 343901952 /nfs/dbraw/zinc/90/19/52/343901952.db2.gz TVOGOFHTYASKMC-RNFRBKRXSA-N 0 0 156.229 0.563 10 0 ACAERN CC[C@H]1N[C@@H](C)C(=O)N1C 132618812 343901956 /nfs/dbraw/zinc/90/19/56/343901956.db2.gz RUXHZQFAIIRMKK-WDSKDSINSA-N 0 0 142.202 0.173 10 0 ACAERN CC[C@H]1N[C@@H](C)N(C)C1=O 132631327 343901963 /nfs/dbraw/zinc/90/19/63/343901963.db2.gz YRLKZDFCGXPSBC-PHDIDXHHSA-N 0 0 142.202 0.173 10 0 ACAERN CC(C)[C@H]1NC2(CC2)C(=O)N1C 132631117 343901975 /nfs/dbraw/zinc/90/19/75/343901975.db2.gz HFAALAVYNZETLZ-ZETCQYMHSA-N 0 0 168.240 0.563 10 0 ACAERN CCC[C@H]1N[C@H](C)C(=O)N1C 132646963 343901976 /nfs/dbraw/zinc/90/19/76/343901976.db2.gz TVOGOFHTYASKMC-RQJHMYQMSA-N 0 0 156.229 0.563 10 0 ACAERN CN1CNC2(CCCC2)C1=O 132627716 343901977 /nfs/dbraw/zinc/90/19/77/343901977.db2.gz YFOHBPFWHRNFIA-UHFFFAOYSA-N 0 0 154.213 0.318 10 0 ACAERN Nc1nsc(-c2ccnnc2)n1 132677964 343902424 /nfs/dbraw/zinc/90/24/24/343902424.db2.gz BREBMNROEMHNET-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN CCC[C@@H]1N[C@H](CC)N(C)C1=O 132674182 343902432 /nfs/dbraw/zinc/90/24/32/343902432.db2.gz LXAFTPWWFUECHL-YUMQZZPRSA-N 0 0 170.256 0.953 10 0 ACAERN CCC[C@@H]1N[C@@H](CC)N(C)C1=O 132673769 343902440 /nfs/dbraw/zinc/90/24/40/343902440.db2.gz LXAFTPWWFUECHL-JGVFFNPUSA-N 0 0 170.256 0.953 10 0 ACAERN C(=C/[C@@H]1COCCN1)\c1ccno1 38434268 166044153 /nfs/dbraw/zinc/04/41/53/166044153.db2.gz WHFYUIREPUHZES-FHKCNRDCSA-N 0 0 180.207 0.676 10 0 ACAERN C(=C/[C@H]1COCCN1)\c1ccno1 38434271 166044814 /nfs/dbraw/zinc/04/48/14/166044814.db2.gz WHFYUIREPUHZES-CMLYIYFCSA-N 0 0 180.207 0.676 10 0 ACAERN C(=C\[C@@H]1COCCN1)\c1ccno1 38810375 166045877 /nfs/dbraw/zinc/04/58/77/166045877.db2.gz WHFYUIREPUHZES-SLYZXXNYSA-N 0 0 180.207 0.676 10 0 ACAERN C(=C\[C@H]1COCCN1)\c1ccno1 38810376 166046016 /nfs/dbraw/zinc/04/60/16/166046016.db2.gz WHFYUIREPUHZES-JQSQLHRZSA-N 0 0 180.207 0.676 10 0 ACAERN C([NH2+]C1CC1)c1nnc(C2CC2)[nH]1 41058706 166046861 /nfs/dbraw/zinc/04/68/61/166046861.db2.gz GEQPRNRMBOTYDT-UHFFFAOYSA-N 0 0 178.239 0.934 10 0 ACAERN Nc1cc(-c2ccnnc2)on1 132688647 343902447 /nfs/dbraw/zinc/90/24/47/343902447.db2.gz KTVXPCMTYWITEP-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN C/C(=C/[S@@](C)=O)N(C)C 39079785 166048304 /nfs/dbraw/zinc/04/83/04/166048304.db2.gz IBWPDEGFGRDONA-UDIARPCQSA-N 0 0 147.243 0.788 10 0 ACAERN C/C(=C/[NH+](C)C)C(=O)[O-] 39077746 166048619 /nfs/dbraw/zinc/04/86/19/166048619.db2.gz TYCHBDHDMFEQMC-PLNGDYQASA-N 0 0 129.159 0.536 10 0 ACAERN CC(=C1NC(=S)NC1=O)N(C)C 33902265 166048634 /nfs/dbraw/zinc/04/86/34/166048634.db2.gz KDCPDZBEIPNEPY-SNAWJCMRSA-N 0 0 185.252 0.624 10 0 ACAERN C/C(=C/[N+](=O)[O-])N(C)C 33336321 166048657 /nfs/dbraw/zinc/04/86/57/166048657.db2.gz JKDKRCQFQLHTNV-PLNGDYQASA-N 0 0 130.147 0.686 10 0 ACAERN C/C(=C/CO)CCO 5132197 166048914 /nfs/dbraw/zinc/04/89/14/166048914.db2.gz TWUDHDJKTHYMGY-KXFIGUGUSA-N 0 0 116.160 0.307 10 0 ACAERN C/C(=C\C(N)=O)NC(=O)C(C)C 5440326 166049650 /nfs/dbraw/zinc/04/96/50/166049650.db2.gz JBKZUDJFOSCJDL-GQCTYLIASA-N 0 0 170.212 0.148 10 0 ACAERN C/C(=C/[S@](C)=O)N(C)C 39079783 166049894 /nfs/dbraw/zinc/04/98/94/166049894.db2.gz IBWPDEGFGRDONA-SSJHQANKSA-N 0 0 147.243 0.788 10 0 ACAERN C/C(=C\CO)CCO 13815337 166050688 /nfs/dbraw/zinc/05/06/88/166050688.db2.gz TWUDHDJKTHYMGY-QHHAFSJGSA-N 0 0 116.160 0.307 10 0 ACAERN C/C(=C\CO)C1OCCCO1 205989722 166050788 /nfs/dbraw/zinc/05/07/88/166050788.db2.gz GCHJRZKMXMLERD-XVNBXDOJSA-N 0 0 158.197 0.688 10 0 ACAERN C[C@H]1NC2(CCCC2)C(=O)N1C 132694043 343902462 /nfs/dbraw/zinc/90/24/62/343902462.db2.gz CXNIAJLWQHPXHG-ZETCQYMHSA-N 0 0 168.240 0.707 10 0 ACAERN C/C(=C\[C@H]1O[C@@H]1C)C(N)=O 39132127 166051181 /nfs/dbraw/zinc/05/11/81/166051181.db2.gz OYZABTBQDWPUAL-BYVKAKODSA-N 0 0 141.170 0.205 10 0 ACAERN C/C(=C\[C@H]1CCC(=O)O1)C(N)=O 34454966 166051423 /nfs/dbraw/zinc/05/14/23/166051423.db2.gz VBOUMHOJSKNDIU-BMMSZFGTSA-N 0 0 169.180 0.124 10 0 ACAERN C/C(=C\[C@H]1O[C@H]1C)C(N)=O 39132129 166051461 /nfs/dbraw/zinc/05/14/61/166051461.db2.gz OYZABTBQDWPUAL-NBZFHMRBSA-N 0 0 141.170 0.205 10 0 ACAERN C/C(=C\[C@@H]1O[C@@H]1C)C(N)=O 39132123 166051551 /nfs/dbraw/zinc/05/15/51/166051551.db2.gz OYZABTBQDWPUAL-ZRKSVAJOSA-N 0 0 141.170 0.205 10 0 ACAERN C/C(=C\[NH+](C)C)C(=O)[O-] 44199037 166051891 /nfs/dbraw/zinc/05/18/91/166051891.db2.gz TYCHBDHDMFEQMC-SNAWJCMRSA-N 0 0 129.159 0.536 10 0 ACAERN C[C@@H]1NC2(CCCC2)C(=O)N1C 132693869 343902472 /nfs/dbraw/zinc/90/24/72/343902472.db2.gz CXNIAJLWQHPXHG-SSDOTTSWSA-N 0 0 168.240 0.707 10 0 ACAERN C/C(=C\[C@@H]1O[C@H]1C)C(N)=O 39132125 166052043 /nfs/dbraw/zinc/05/20/43/166052043.db2.gz OYZABTBQDWPUAL-WFYOFFIASA-N 0 0 141.170 0.205 10 0 ACAERN C/C(=C\CO)C1OCCO1 142616229 166052148 /nfs/dbraw/zinc/05/21/48/166052148.db2.gz MWEPUOMJGRJDTP-QHHAFSJGSA-N 0 0 144.170 0.298 10 0 ACAERN C1=Nc2ccc3c(c2=N1)=NCS3 45237722 166081974 /nfs/dbraw/zinc/08/19/74/166081974.db2.gz SDVIETHBQJMEJW-UHFFFAOYSA-N 0 0 175.216 0.662 10 0 ACAERN C/C(CO)=C(\C)CCO 62715250 166055317 /nfs/dbraw/zinc/05/53/17/166055317.db2.gz MMVCWRBCPLJSFT-SREVYHEPSA-N 0 0 130.187 0.698 10 0 ACAERN C/C(CO)=C(\C)CO 39243727 166056213 /nfs/dbraw/zinc/05/62/13/166056213.db2.gz LHWNRQDQUXQQPG-WAYWQWQTSA-N 0 0 116.160 0.307 10 0 ACAERN CC(N=O)=C(C)NO 100003815 166057654 /nfs/dbraw/zinc/05/76/54/166057654.db2.gz OFZZNQXYRRSXOI-ARJAWSKDSA-N 0 0 116.120 0.983 10 0 ACAERN CC(N=O)=C(C)NO 100003817 166057695 /nfs/dbraw/zinc/05/76/95/166057695.db2.gz OFZZNQXYRRSXOI-ONEGZZNKSA-N 0 0 116.120 0.983 10 0 ACAERN CC(O)C(=O)[C@H](C)O 34264572 166057799 /nfs/dbraw/zinc/05/77/99/166057799.db2.gz JIRLRANAWSGRIU-QXLVYCLISA-N 0 0 118.132 0.715 10 0 ACAERN CC(O)C(=O)[C@@H](C)O 100216989 166057810 /nfs/dbraw/zinc/05/78/10/166057810.db2.gz JIRLRANAWSGRIU-OWVWHZGRSA-N 0 0 118.132 0.715 10 0 ACAERN CC(O)C(=O)[C@@H](C)O 34176029 166057875 /nfs/dbraw/zinc/05/78/75/166057875.db2.gz JIRLRANAWSGRIU-KRNQGXLNSA-N 0 0 118.132 0.715 10 0 ACAERN CC(N)=Cc1nc(C)cc(=O)o1 100197941 166057948 /nfs/dbraw/zinc/05/79/48/166057948.db2.gz BQUTZJLHGZPKKH-HYXAFXHYSA-N 0 0 166.180 0.663 10 0 ACAERN CC(=O)C=C1NCCN1 100217515 166058252 /nfs/dbraw/zinc/05/82/52/166058252.db2.gz DSZMUDPXBXKZLT-PLNGDYQASA-N 0 0 126.159 0.450 10 0 ACAERN CC(=O)CC1=NCCO1 100120603 166058345 /nfs/dbraw/zinc/05/83/45/166058345.db2.gz ZRUKXKVHRWRTLW-PLNGDYQASA-N 0 0 127.143 0.877 10 0 ACAERN C/C=C(\C)C(=O)NC 39250512 166058785 /nfs/dbraw/zinc/05/87/85/166058785.db2.gz MREZLUJXFNFQIH-SNAWJCMRSA-N 0 0 113.160 0.699 10 0 ACAERN C/C=C(\C)[C@@H](O)C(C)=O 100217801 166059356 /nfs/dbraw/zinc/05/93/56/166059356.db2.gz AKUMEUHXDDRELB-SMMXGFFBSA-N 0 0 128.171 0.903 10 0 ACAERN C/C=C(/OC)C(=O)OC 33841057 166059388 /nfs/dbraw/zinc/05/93/88/166059388.db2.gz XDAOZDBTFSSMBW-SNAWJCMRSA-N 0 0 130.143 0.710 10 0 in-vitro ACAERN C/C=C(\C)[C@H](O)C(C)=O 39068321 166059542 /nfs/dbraw/zinc/05/95/42/166059542.db2.gz AKUMEUHXDDRELB-KPJROHGDSA-N 0 0 128.171 0.903 10 0 ACAERN C/C=C(\C)[C@H]([NH3+])C(=O)[O-] 13355598 166059614 /nfs/dbraw/zinc/05/96/14/166059614.db2.gz WLNGAYXEECPGBD-BHYDHMSTSA-N 0 0 129.159 0.365 10 0 ACAERN C/C=C(\C)C[C@H]([NH3+])C(=O)[O-] 13355137 166059686 /nfs/dbraw/zinc/05/96/86/166059686.db2.gz ZJAGBNLNDKYYNL-QVQDZQDPSA-N 0 0 143.186 0.755 10 0 ACAERN C/C=C(\C)[C@@H]([NH3+])C(=O)[O-] 13355602 166060009 /nfs/dbraw/zinc/06/00/09/166060009.db2.gz WLNGAYXEECPGBD-QLSVQJPWSA-N 0 0 129.159 0.365 10 0 ACAERN C/C=C(\C)C[C@@H]([NH3+])C(=O)[O-] 13355141 166060238 /nfs/dbraw/zinc/06/02/38/166060238.db2.gz ZJAGBNLNDKYYNL-MXTDHUQFSA-N 0 0 143.186 0.755 10 0 ACAERN C/C=C(\NC(C)=O)C(=O)OC 8700468 166060258 /nfs/dbraw/zinc/06/02/58/166060258.db2.gz OKMUTEDILWZXOR-XQRVVYSFSA-N 0 0 157.169 0.199 10 0 ACAERN C/C=C(/CC)C(=O)NC(=O)NC(C)=O 5761754 166060277 /nfs/dbraw/zinc/06/02/77/166060277.db2.gz GIVGVNLRHLKCMH-DAXSKMNVSA-N 0 0 198.222 0.715 10 0 ACAERN C/C=C/C=C/C(=O)NC 28954887 166061074 /nfs/dbraw/zinc/06/10/74/166061074.db2.gz PFCAKNKRSXYTRZ-VNKDHWASSA-N 0 0 125.171 0.865 10 0 ACAERN C/C=C/C1OCCO1 1639907 166061208 /nfs/dbraw/zinc/06/12/08/166061208.db2.gz WJTBAEFOGKJWNP-NSCUHMNNSA-N 0 0 114.144 0.935 10 0 ACAERN C/C=C/COC(=O)C=O 75522771 166062558 /nfs/dbraw/zinc/06/25/58/166062558.db2.gz QSBBYPJNRLRRLL-NSCUHMNNSA-N 0 0 128.127 0.305 10 0 ACAERN C/C=C/CSC[C@@H]([NH3+])C(=O)[O-] 19505035 166062676 /nfs/dbraw/zinc/06/26/76/166062676.db2.gz JQJNNSSJXVSSCU-YRFDSLTASA-N 0 0 175.253 0.708 10 0 ACAERN C/C=C/C[N@@H+](CC)CC(=O)[O-] 38017741 166062703 /nfs/dbraw/zinc/06/27/03/166062703.db2.gz TWCYCTPEQDXOMG-HWKANZROSA-N 0 0 157.213 0.969 10 0 ACAERN C/C=C/C[N@@H+](CCOC)CC(=O)[O-] 49607212 166062726 /nfs/dbraw/zinc/06/27/26/166062726.db2.gz WBZSWXVGDCKKAT-ONEGZZNKSA-N 0 0 187.239 0.596 10 0 ACAERN C/C=C/C[N@@H+]1CC[C@@H](C(=O)[O-])C1 62134135 166062742 /nfs/dbraw/zinc/06/27/42/166062742.db2.gz YDGQQKDTYHOJBH-UFUPEUMYSA-N 0 0 169.224 0.969 10 0 ACAERN C/C=C/CN1CC[NH+](CC(=O)[O-])CC1 35680494 166062810 /nfs/dbraw/zinc/06/28/10/166062810.db2.gz OZLWYSMUBGZLPU-NSCUHMNNSA-N 0 0 198.266 0.265 10 0 ACAERN C/C=C/C[N@H+](C)[C@@H](C)C(=O)[O-] 54069925 166062961 /nfs/dbraw/zinc/06/29/61/166062961.db2.gz ZZWRHJGMCVSRAR-KPJROHGDSA-N 0 0 157.213 0.967 10 0 ACAERN C/C=C/C[NH2+]CCC(=O)[O-] 35386829 166063252 /nfs/dbraw/zinc/06/32/52/166063252.db2.gz GGFVLPAAUBDEGQ-NSCUHMNNSA-N 0 0 143.186 0.627 10 0 ACAERN C/C=C/C[C@@](C)([NH3+])C(=O)[O-] 39072798 166063588 /nfs/dbraw/zinc/06/35/88/166063588.db2.gz MWNLECCWWDRORW-KGGZQZJCSA-N 0 0 143.186 0.755 10 0 ACAERN C/C=C/C[C@H](O)C(C)=O 100217750 166063592 /nfs/dbraw/zinc/06/35/92/166063592.db2.gz COGCULVSFKYVJK-SDLBARTOSA-N 0 0 128.171 0.903 10 0 ACAERN C/C=C/CNC(=O)N(C)C 34469559 166063629 /nfs/dbraw/zinc/06/36/29/166063629.db2.gz OJBGYLXEAAKHAC-SNAWJCMRSA-N 0 0 142.202 0.834 10 0 ACAERN C/C=C/CNCC(=O)OC 34536941 166063665 /nfs/dbraw/zinc/06/36/65/166063665.db2.gz MVBHSIRTINHKAK-ONEGZZNKSA-N 0 0 143.186 0.325 10 0 ACAERN C/C=C/C[N@H+](C)CC(=O)[O-] 35305609 166063688 /nfs/dbraw/zinc/06/36/88/166063688.db2.gz USDFUBFTGCJSDD-ONEGZZNKSA-N 0 0 143.186 0.579 10 0 ACAERN C/C=C/CON 38889843 166063942 /nfs/dbraw/zinc/06/39/42/166063942.db2.gz AVOLOKVRRCUCCH-NSCUHMNNSA-N 0 0 87.122 0.453 10 0 ACAERN C/C=C/C[N@H+](C)[C@H](C)C(=O)[O-] 54069928 166063952 /nfs/dbraw/zinc/06/39/52/166063952.db2.gz ZZWRHJGMCVSRAR-SMMXGFFBSA-N 0 0 157.213 0.967 10 0 ACAERN C/C=C/C[C@@H]1COC(=O)CN1 39057797 166063963 /nfs/dbraw/zinc/06/39/63/166063963.db2.gz WXMLLIQBAIOTJG-TYWZFMJISA-N 0 0 155.197 0.468 10 0 ACAERN C/C=C/COCCC(N)=O 51174616 166064012 /nfs/dbraw/zinc/06/40/12/166064012.db2.gz DVAHWJVAHTZVOV-NSCUHMNNSA-N 0 0 143.186 0.455 10 0 ACAERN C/C=C/C[N@@H+]1CC[C@H](C(=O)[O-])C1 62134134 166064053 /nfs/dbraw/zinc/06/40/53/166064053.db2.gz YDGQQKDTYHOJBH-SGJFDWMWSA-N 0 0 169.224 0.969 10 0 ACAERN C/C=C/COCC(N)=O 51174614 166064128 /nfs/dbraw/zinc/06/41/28/166064128.db2.gz WLKKNAQPCBYBRP-NSCUHMNNSA-N 0 0 129.159 0.064 10 0 ACAERN C/C=C/COCC(=O)OC 34598995 166064132 /nfs/dbraw/zinc/06/41/32/166064132.db2.gz MQWLLJHHSUODJX-ONEGZZNKSA-N 0 0 144.170 0.752 10 0 ACAERN C/C=C/CSC[C@H]([NH3+])C(=O)[O-] 19505036 166064220 /nfs/dbraw/zinc/06/42/20/166064220.db2.gz JQJNNSSJXVSSCU-SZKDQXIBSA-N 0 0 175.253 0.708 10 0 ACAERN C/C=C/COC(=O)C(C)=O 38312164 166064224 /nfs/dbraw/zinc/06/42/24/166064224.db2.gz JBOLSNIEDQWEAO-ONEGZZNKSA-N 0 0 142.154 0.695 10 0 ACAERN C/C=C/CNCC(=O)OCC 39602362 166064241 /nfs/dbraw/zinc/06/42/41/166064241.db2.gz GQGSMTGTQYWKHV-HWKANZROSA-N 0 0 157.213 0.715 10 0 ACAERN C/C=C/[C@@](C)([NH3+])C(=O)[O-] 39072722 166064543 /nfs/dbraw/zinc/06/45/43/166064543.db2.gz IUIZJMOGTAAWEC-FCJGRKLLSA-N 0 0 129.159 0.365 10 0 ACAERN C/C=C/Cn1cnc2c(N)ncnc21 34155578 166064566 /nfs/dbraw/zinc/06/45/66/166064566.db2.gz BISFCTKFQRVTRT-NSCUHMNNSA-N 0 0 189.222 0.985 10 0 ACAERN C/C=C/Cn1cnc(N)c2ncnc1-2 105599280 166064568 /nfs/dbraw/zinc/06/45/68/166064568.db2.gz OGVPSVNFRCBQBS-NSCUHMNNSA-N 0 0 189.222 0.936 10 0 ACAERN C/C=C/[C@@H](NC=O)OC 39038074 166064777 /nfs/dbraw/zinc/06/47/77/166064777.db2.gz GMJGWJNGKYNDGO-YUDCMIJISA-N 0 0 129.159 0.281 10 0 ACAERN C/C=C/[C@H]1C[C@H](O)[C@H](O)C1 102825934 166064792 /nfs/dbraw/zinc/06/47/92/166064792.db2.gz PJFREHRLIJVVST-OJLOZGJQSA-N 0 0 142.198 0.694 10 0 ACAERN C/C=C/NC(=O)N(C)C 36458531 166064864 /nfs/dbraw/zinc/06/48/64/166064864.db2.gz IIGCYQPNZRSCLY-SNAWJCMRSA-N 0 0 128.175 0.791 10 0 ACAERN C/C=C/[C@@H]1CCC(=O)N1 34582262 166064892 /nfs/dbraw/zinc/06/48/92/166064892.db2.gz OEXDAOYNGOCSJN-YRFDSLTASA-N 0 0 125.171 0.841 10 0 ACAERN C/C=C/[C@H](O)C(C)=O 100216513 166064902 /nfs/dbraw/zinc/06/49/02/166064902.db2.gz SNHRCGORDKLMQV-YUDCMIJISA-N 0 0 114.144 0.512 10 0 ACAERN C/C=C/N 100499514 166064982 /nfs/dbraw/zinc/06/49/82/166064982.db2.gz AMLFJZRZIOZGPW-NSCUHMNNSA-N 0 0 57.096 0.479 10 0 ACAERN C/C=C/N(C)C(=O)NC 39077696 166065189 /nfs/dbraw/zinc/06/51/89/166065189.db2.gz UWUPDVQRBXEAJZ-SNAWJCMRSA-N 0 0 128.175 0.791 10 0 ACAERN C/C=C/[C@H](O)[C@@H]1CCC(=O)O1 13460636 166065335 /nfs/dbraw/zinc/06/53/35/166065335.db2.gz HSLUVDZLTGWSDM-VHJVCUAWSA-N 0 0 156.181 0.629 10 0 in-vitro ACAERN C/C=C/[C@@H]1C[C@H](O)[C@H](O)C1 102238076 166065378 /nfs/dbraw/zinc/06/53/78/166065378.db2.gz PJFREHRLIJVVST-IICZXZROSA-N 0 0 142.198 0.694 10 0 ACAERN C/C=C/NC(=O)CC(C)=O 39069101 166065398 /nfs/dbraw/zinc/06/53/98/166065398.db2.gz XXJFBWUUBQOTPY-ONEGZZNKSA-N 0 0 141.170 0.615 10 0 ACAERN C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O 5833520 166065437 /nfs/dbraw/zinc/06/54/37/166065437.db2.gz OKDRUMBNXIYUEO-VHJVCUAWSA-N 0 0 154.165 0.405 10 0 ACAERN C/C=C/[C@H](O)CC(C)=O 39068303 166065452 /nfs/dbraw/zinc/06/54/52/166065452.db2.gz IVCJDRNMHYPEJJ-SDLBARTOSA-N 0 0 128.171 0.903 10 0 ACAERN C/C=C/[C@@H](O)[C@@H]1COC(=O)N1 90628711 166065478 /nfs/dbraw/zinc/06/54/78/166065478.db2.gz DNVLPZUOEMNHDR-KFBNRENSSA-N 0 0 157.169 0.032 10 0 ACAERN C/C=C/SC[C@@H]([NH3+])C(=O)[O-] 59704680 166065508 /nfs/dbraw/zinc/06/55/08/166065508.db2.gz HYGGRRPFVXHQQW-WVSAJJKCSA-N 0 0 161.226 0.665 10 0 ACAERN C/C=C/NC(N)=O 104572729 166065581 /nfs/dbraw/zinc/06/55/81/166065581.db2.gz SKXUZVAWHSXDRT-NSCUHMNNSA-N 0 0 100.121 0.188 10 0 ACAERN C/C=C/[C@@H]1CC(=O)CC(=O)O1 28398233 166065651 /nfs/dbraw/zinc/06/56/51/166065651.db2.gz TYRPKRFNUGNVHN-TYWZFMJISA-N 0 0 154.165 0.837 10 0 ACAERN C/C=C/[C@H]1CC(=O)CC(=O)O1 28398238 166065685 /nfs/dbraw/zinc/06/56/85/166065685.db2.gz TYRPKRFNUGNVHN-AIYRYJHASA-N 0 0 154.165 0.837 10 0 ACAERN C/C=C/[C@@H](O)CNC(C)=O 33841946 166065786 /nfs/dbraw/zinc/06/57/86/166065786.db2.gz JHJJOKQFCZVHKM-KGGZQZJCSA-N 0 0 143.186 0.060 10 0 ACAERN C/C=C/[C@H](NC=O)OC 39038075 166065879 /nfs/dbraw/zinc/06/58/79/166065879.db2.gz GMJGWJNGKYNDGO-FCJGRKLLSA-N 0 0 129.159 0.281 10 0 ACAERN C/C=C/[C@@H](C[NH3+])CC(=O)[O-] 26577798 166065883 /nfs/dbraw/zinc/06/58/83/166065883.db2.gz KNJPFVDARFWNET-YRFDSLTASA-N 0 0 143.186 0.612 10 0 ACAERN C/C=C/[C@@H](O)CC(C)=O 39068304 166065917 /nfs/dbraw/zinc/06/59/17/166065917.db2.gz IVCJDRNMHYPEJJ-KGGZQZJCSA-N 0 0 128.171 0.903 10 0 ACAERN C/C=C/[C@H](O)CNC(C)=O 33841945 166065958 /nfs/dbraw/zinc/06/59/58/166065958.db2.gz JHJJOKQFCZVHKM-SDLBARTOSA-N 0 0 143.186 0.060 10 0 ACAERN C/C=C/Cn1cncn1 82615433 166065978 /nfs/dbraw/zinc/06/59/78/166065978.db2.gz WTIZQPJGWOFYDP-NSCUHMNNSA-N 0 0 123.159 0.854 10 0 ACAERN C/C=C/[C@@H](CO)NC(C)=O 34060423 166066063 /nfs/dbraw/zinc/06/60/63/166066063.db2.gz WJNZCPIWJYNJEH-SDLBARTOSA-N 0 0 143.186 0.060 10 0 ACAERN C/C=C/[C@H]1CCC(=O)N1 34582265 166066102 /nfs/dbraw/zinc/06/61/02/166066102.db2.gz OEXDAOYNGOCSJN-SZKDQXIBSA-N 0 0 125.171 0.841 10 0 ACAERN C/C=C/[C@H](O)[C@H]1CCC(=O)O1 13460640 166066155 /nfs/dbraw/zinc/06/61/55/166066155.db2.gz HSLUVDZLTGWSDM-AJFYLEMGSA-N 0 0 156.181 0.629 10 0 ACAERN C/C=C/[C@@H]1CC(=O)N1 104709251 166066158 /nfs/dbraw/zinc/06/61/58/166066158.db2.gz SHVXRTJGLOLUAD-WVSAJJKCSA-N 0 0 111.144 0.451 10 0 ACAERN C/C=C/[C@H]1CC(=O)N1 104627277 166066181 /nfs/dbraw/zinc/06/61/81/166066181.db2.gz SHVXRTJGLOLUAD-HRJJCQLASA-N 0 0 111.144 0.451 10 0 ACAERN C/C=C/[C@@H]1CNC(=O)O1 32302114 166066234 /nfs/dbraw/zinc/06/62/34/166066234.db2.gz BTBUQAYQZPEKPW-WVSAJJKCSA-N 0 0 127.143 0.671 10 0 ACAERN C/C=C/[C@H](C[NH3+])CC(=O)[O-] 26577799 166066244 /nfs/dbraw/zinc/06/62/44/166066244.db2.gz KNJPFVDARFWNET-SZKDQXIBSA-N 0 0 143.186 0.612 10 0 ACAERN C/C=C1/CNC1=O 104719086 166066388 /nfs/dbraw/zinc/06/63/88/166066388.db2.gz JZZAQIAMLCIJQP-RQOWECAXSA-N 0 0 97.117 0.063 10 0 ACAERN C/C=C/c1nnc([C@H](N)CO)o1 83339944 166066596 /nfs/dbraw/zinc/06/65/96/166066596.db2.gz QHTIYZNTWGIGQJ-WVSAJJKCSA-N 0 0 169.184 0.095 10 0 ACAERN C/C=C1\NC(=O)[C@H](C(C)C)NC1=O 90373829 166066709 /nfs/dbraw/zinc/06/67/09/166066709.db2.gz IXFLEFDZLCPNHB-NGAMADIESA-N 0 0 182.223 0.161 10 0 ACAERN CC=C1NC(=O)C=C1O 100248552 166066735 /nfs/dbraw/zinc/06/67/35/166066735.db2.gz KAXQZEREDGFLKK-RQOWECAXSA-N 0 0 125.127 0.462 10 0 ACAERN C/C=C1/C[C@H](C)C(=O)NC1=O 104832597 166066766 /nfs/dbraw/zinc/06/67/66/166066766.db2.gz VNXGXDLXZWWVAS-LPHWOVDOSA-N 0 0 153.181 0.615 10 0 ACAERN CC=Cc1n[nH]c(=O)n1C 79515925 166066800 /nfs/dbraw/zinc/06/68/00/166066800.db2.gz XOPCWRFFCDVUHJ-ONEGZZNKSA-N 0 0 139.158 0.142 10 0 ACAERN C/C=C1/NC(=O)[C@@H]2CCCN2C1=O 85738430 166066844 /nfs/dbraw/zinc/06/68/44/166066844.db2.gz ZNFUNIIHSUSXNE-NZDKBLAQSA-N 0 0 180.207 0.011 10 0 endogenous,in-man ACAERN C/C=C1/NC(=O)C=C1C 143276466 166066952 /nfs/dbraw/zinc/06/69/52/166066952.db2.gz PKLNUEXBHIJYLD-ZZXKWVIFSA-N 0 0 123.155 0.966 10 0 ACAERN C/C=C1/N=C(C)OC1=O 2166162 166067066 /nfs/dbraw/zinc/06/70/66/166067066.db2.gz OLVJRXINPGVCMV-HWKANZROSA-N 0 0 125.127 0.865 10 0 ACAERN C/C=C1/N(C)C(=O)[C@@]1(C)C(C)=O 39072164 166067083 /nfs/dbraw/zinc/06/70/83/166067083.db2.gz PVNMHOMKUSCNCW-IWGCBNPKSA-N 0 0 167.208 0.958 10 0 ACAERN C/C=C/n1cnc2c(=O)[nH]cnc21 45165748 166067107 /nfs/dbraw/zinc/06/71/07/166067107.db2.gz DLRNQXYFWMCIMZ-NSCUHMNNSA-N 0 0 176.179 0.610 10 0 ACAERN CC=Cc1c(Cl)[nH]c(=O)[nH]c1=O 14972777 166067112 /nfs/dbraw/zinc/06/71/12/166067112.db2.gz LGYIOPWXYKUGPC-NSCUHMNNSA-N 0 0 186.598 0.750 10 0 ACAERN C/C=C1\NC(=O)C=C1C 39094564 166067136 /nfs/dbraw/zinc/06/71/36/166067136.db2.gz PKLNUEXBHIJYLD-UTCJRWHESA-N 0 0 123.155 0.966 10 0 ACAERN C/C=C1\C(=O)NC(=O)[C@H]1C 96328908 166067140 /nfs/dbraw/zinc/06/71/40/166067140.db2.gz JLAQEZKQOIVCTK-BNWFAOCJSA-N 0 0 139.154 0.225 10 0 ACAERN C/C=C1/NC(=O)[C@H](C(C)C)NC1=O 39115001 166067177 /nfs/dbraw/zinc/06/71/77/166067177.db2.gz IXFLEFDZLCPNHB-KNIZRNDPSA-N 0 0 182.223 0.161 10 0 ACAERN C/C=C1/CCNC1=O 33831110 166067187 /nfs/dbraw/zinc/06/71/87/166067187.db2.gz BUDPEUONKOXMQX-DJWKRKHSSA-N 0 0 111.144 0.453 10 0 biogenic,in-vitro ACAERN C/C=C1\CCOC1=O 1752912 166067199 /nfs/dbraw/zinc/06/71/99/166067199.db2.gz IDXLALZVWZGIDG-GORDUTHDSA-N 0 0 112.128 0.880 10 0 ACAERN C/C=C1/C[C@H]([NH3+])[C@H](C(=O)[O-])C1 33817395 166067209 /nfs/dbraw/zinc/06/72/09/166067209.db2.gz CLMWHKVKLLCOHF-OMCVRQNISA-N 0 0 155.197 0.755 10 0 ACAERN C/C=C1\CC(=O)N(C)C1 39073852 166067216 /nfs/dbraw/zinc/06/72/16/166067216.db2.gz IZVYPOMFPZADMY-ZZXKWVIFSA-N 0 0 125.171 0.795 10 0 ACAERN C/C=C1\NC(=O)[C@@H](C(C)C)NC1=O 90373828 166067225 /nfs/dbraw/zinc/06/72/25/166067225.db2.gz IXFLEFDZLCPNHB-FXXDRWHHSA-N 0 0 182.223 0.161 10 0 ACAERN C/C=C1\N(C)C(=O)[C@]1(C)C(C)=O 39072158 166067230 /nfs/dbraw/zinc/06/72/30/166067230.db2.gz PVNMHOMKUSCNCW-WILPJHFFSA-N 0 0 167.208 0.958 10 0 ACAERN C/C=C1/NC(=O)[C@@H](C(C)C)NC1=O 39115000 166067249 /nfs/dbraw/zinc/06/72/49/166067249.db2.gz IXFLEFDZLCPNHB-PTYLAXBQSA-N 0 0 182.223 0.161 10 0 ACAERN C/C=C1/CN(C)C(=O)O1 39077538 166067256 /nfs/dbraw/zinc/06/72/56/166067256.db2.gz PPOUMTUVFOLERA-HYXAFXHYSA-N 0 0 127.143 0.972 10 0 ACAERN C/C=C/c1nnc([C@H](N)[C@H](C)O)o1 83340797 166067266 /nfs/dbraw/zinc/06/72/66/166067266.db2.gz XGSHNUJTDJFFTB-SYBAPARRSA-N 0 0 183.211 0.483 10 0 ACAERN C/C=C1\N=C(C)C(=O)O1 39072747 166067282 /nfs/dbraw/zinc/06/72/82/166067282.db2.gz JSLWIMVZVNTXHV-HWKANZROSA-N 0 0 125.127 0.865 10 0 ACAERN C/C=C/c1nnc(-c2nonc2N)o1 83341883 166067288 /nfs/dbraw/zinc/06/72/88/166067288.db2.gz ORNDFWSYIVAJLH-NSCUHMNNSA-N 0 0 193.166 0.735 10 0 ACAERN C/C=C1/CC(=O)N(C)C1 39073844 166067317 /nfs/dbraw/zinc/06/73/17/166067317.db2.gz IZVYPOMFPZADMY-UTCJRWHESA-N 0 0 125.171 0.795 10 0 ACAERN C/C=C/n1cnc2c(=O)n(C)cnc21 38538491 166067391 /nfs/dbraw/zinc/06/73/91/166067391.db2.gz GUROFOVTNBUSTG-ONEGZZNKSA-N 0 0 190.206 0.621 10 0 ACAERN C/C=C1/N(C)C(=O)[C@]1(C)C(C)=O 39072162 166067426 /nfs/dbraw/zinc/06/74/26/166067426.db2.gz PVNMHOMKUSCNCW-VPIOIWJLSA-N 0 0 167.208 0.958 10 0 ACAERN C/C=C1/C[C@@H](C)C(=O)NC1=O 104832601 166067455 /nfs/dbraw/zinc/06/74/55/166067455.db2.gz VNXGXDLXZWWVAS-NSHLVMESSA-N 0 0 153.181 0.615 10 0 ACAERN C/C=C1\NC(=O)[C@@H]2CCCN2C1=O 15205058 166067543 /nfs/dbraw/zinc/06/75/43/166067543.db2.gz ZNFUNIIHSUSXNE-OUKKNOHXSA-N 0 0 180.207 0.011 10 0 ACAERN C/C=C1\CCNC1=O 15205095 166067546 /nfs/dbraw/zinc/06/75/46/166067546.db2.gz BUDPEUONKOXMQX-GORDUTHDSA-N 0 0 111.144 0.453 10 0 ACAERN C/C=C1\N(C)C(=O)[C@@]1(C)C(C)=O 39072160 166067627 /nfs/dbraw/zinc/06/76/27/166067627.db2.gz PVNMHOMKUSCNCW-PGBBXKAQSA-N 0 0 167.208 0.958 10 0 ACAERN C/C=C1/CCOC1=O 2034939 166067654 /nfs/dbraw/zinc/06/76/54/166067654.db2.gz IDXLALZVWZGIDG-DJWKRKHSSA-N 0 0 112.128 0.880 10 0 ACAERN C/C=C1\C(=O)NC(=O)[C@@H]1C 96328909 166067677 /nfs/dbraw/zinc/06/76/77/166067677.db2.gz JLAQEZKQOIVCTK-YZRPVEKSSA-N 0 0 139.154 0.225 10 0 ACAERN C/C=C/[C@](C)([NH3+])C(=O)[O-] 39072721 166067709 /nfs/dbraw/zinc/06/77/09/166067709.db2.gz IUIZJMOGTAAWEC-YUDCMIJISA-N 0 0 129.159 0.365 10 0 ACAERN C/C=C\C1OCCO1 16970435 166068485 /nfs/dbraw/zinc/06/84/85/166068485.db2.gz WJTBAEFOGKJWNP-IHWYPQMZSA-N 0 0 114.144 0.935 10 0 ACAERN C/C=C\[C@H]1O[C@@]1(C)C(=O)OC 39087996 166068995 /nfs/dbraw/zinc/06/89/95/166068995.db2.gz CPRCYOXUAYWAPL-BGAGISLPSA-N 0 0 156.181 0.893 10 0 ACAERN C/C=C\[C@H](O)[C@@H]1CCC(=O)O1 83924176 166069024 /nfs/dbraw/zinc/06/90/24/166069024.db2.gz HSLUVDZLTGWSDM-QNNCNFPFSA-N 0 0 156.181 0.629 10 0 in-vitro ACAERN C/C=C\[C@@H]1O[C@H]1C(=O)OCC 39087967 166069168 /nfs/dbraw/zinc/06/91/68/166069168.db2.gz HLGINXCGKHHFMP-DIKVHYHRSA-N 0 0 156.181 0.893 10 0 ACAERN C/C=C\[C@@H]1O[C@@H]1C(=O)NC 39063970 166069189 /nfs/dbraw/zinc/06/91/89/166069189.db2.gz GWQMALHKBMUHGA-CREQNIJZSA-N 0 0 141.170 0.076 10 0 ACAERN C/C=C\[C@H]1C[NH2+][C@H](C(=O)[O-])C1 39115621 166069222 /nfs/dbraw/zinc/06/92/22/166069222.db2.gz YBQHMMDMTXCKCE-SUPXCHNOSA-N 0 0 155.197 0.625 10 0 ACAERN C/C=C\[C@H]1O[C@]1(C)C(=O)OC 39087994 166069333 /nfs/dbraw/zinc/06/93/33/166069333.db2.gz CPRCYOXUAYWAPL-ZNZOHVLRSA-N 0 0 156.181 0.893 10 0 ACAERN C/C=C\[C@@H]1O[C@H]1C(=O)N(C)C 39064964 166069424 /nfs/dbraw/zinc/06/94/24/166069424.db2.gz IHYOLUFJCROMGJ-SXGPTOSISA-N 0 0 155.197 0.418 10 0 ACAERN C/C=C\[C@@H]1O[C@@H]1C(=O)N(C)C 39064966 166069545 /nfs/dbraw/zinc/06/95/45/166069545.db2.gz IHYOLUFJCROMGJ-WDBURRJTSA-N 0 0 155.197 0.418 10 0 ACAERN C/C=C\[C@H]1O[C@@H]1C(=O)OC 39087362 166069578 /nfs/dbraw/zinc/06/95/78/166069578.db2.gz OABIHRYCORZCOW-KJGOGWGYSA-N 0 0 142.154 0.503 10 0 ACAERN C/C=C\[C@H]1O[C@@H]1C(=O)N(C)C 39064965 166069692 /nfs/dbraw/zinc/06/96/92/166069692.db2.gz IHYOLUFJCROMGJ-OMGMQQTBSA-N 0 0 155.197 0.418 10 0 ACAERN C/C=C\[C@H](O)C(C)=O 100216654 166069735 /nfs/dbraw/zinc/06/97/35/166069735.db2.gz SNHRCGORDKLMQV-SYDCGGLASA-N 0 0 114.144 0.512 10 0 ACAERN C/C=C\[C@H](C[NH3+])CC(=O)[O-] 26577855 166069837 /nfs/dbraw/zinc/06/98/37/166069837.db2.gz KNJPFVDARFWNET-GFNSNHMOSA-N 0 0 143.186 0.612 10 0 ACAERN C/C=C\[C@@H]1O[C@@H]1C(=O)OC 39087363 166069962 /nfs/dbraw/zinc/06/99/62/166069962.db2.gz OABIHRYCORZCOW-CREQNIJZSA-N 0 0 142.154 0.503 10 0 ACAERN C/C=C\[C@H]1O[C@H]1C(=O)NCC 39064962 166069963 /nfs/dbraw/zinc/06/99/63/166069963.db2.gz IIMOYWJZLHXECK-ODUFKJAESA-N 0 0 155.197 0.466 10 0 ACAERN C/C=C\[C@@H]1O[C@H]1C(=O)OC 39087361 166069985 /nfs/dbraw/zinc/06/99/85/166069985.db2.gz OABIHRYCORZCOW-MDQSYURESA-N 0 0 142.154 0.503 10 0 ACAERN C/C=C\[C@H]1O[C@H]1C(=O)NC 39063965 166069990 /nfs/dbraw/zinc/06/99/90/166069990.db2.gz GWQMALHKBMUHGA-BIVJQQCZSA-N 0 0 141.170 0.076 10 0 ACAERN C/C=C\[C@@H]1O[C@H]1C(=O)NC 39063966 166070018 /nfs/dbraw/zinc/07/00/18/166070018.db2.gz GWQMALHKBMUHGA-MDQSYURESA-N 0 0 141.170 0.076 10 0 ACAERN C/C=C\[C@H]1O[C@@H]1C(=O)NCC 39064961 166070022 /nfs/dbraw/zinc/07/00/22/166070022.db2.gz IIMOYWJZLHXECK-MIAOOFFESA-N 0 0 155.197 0.466 10 0 ACAERN C/C=C\[C@@H]1O[C@@H]1C(=O)NCC 39064959 166070074 /nfs/dbraw/zinc/07/00/74/166070074.db2.gz IIMOYWJZLHXECK-WLCWXYBBSA-N 0 0 155.197 0.466 10 0 ACAERN C/C=C\[C@H]1O[C@@H]1C(=O)OCC 39087968 166070199 /nfs/dbraw/zinc/07/01/99/166070199.db2.gz HLGINXCGKHHFMP-MIAOOFFESA-N 0 0 156.181 0.893 10 0 ACAERN C/C=C\[C@H]1O[C@H]1C(=O)N(C)C 39064963 166070210 /nfs/dbraw/zinc/07/02/10/166070210.db2.gz IHYOLUFJCROMGJ-ZOKMNZMGSA-N 0 0 155.197 0.418 10 0 ACAERN C/C=C\[C@@H]1O[C@@H]1C(=O)OCC 39087966 166070258 /nfs/dbraw/zinc/07/02/58/166070258.db2.gz HLGINXCGKHHFMP-WLCWXYBBSA-N 0 0 156.181 0.893 10 0 ACAERN C/C=C\[N+](=O)[O-] 82411897 166070416 /nfs/dbraw/zinc/07/04/16/166070416.db2.gz RIHXMHKNTLBIPJ-IHWYPQMZSA-N 0 0 87.078 0.797 10 0 ACAERN C/C=C\[C@H]1O[C@H]1C(=O)OCC 39087969 166070421 /nfs/dbraw/zinc/07/04/21/166070421.db2.gz HLGINXCGKHHFMP-ODUFKJAESA-N 0 0 156.181 0.893 10 0 ACAERN C/C=C\[C@@H]1O[C@@]1(C)C(=O)OC 39087997 166070437 /nfs/dbraw/zinc/07/04/37/166070437.db2.gz CPRCYOXUAYWAPL-RVLTZIEQSA-N 0 0 156.181 0.893 10 0 ACAERN C/C=C\[C@@H]1O[C@H]1C(=O)NCC 39064960 166070463 /nfs/dbraw/zinc/07/04/63/166070463.db2.gz IIMOYWJZLHXECK-DIKVHYHRSA-N 0 0 155.197 0.466 10 0 ACAERN C/C=C\[C@H]1O[C@H]1C(=O)OC 39087360 166070544 /nfs/dbraw/zinc/07/05/44/166070544.db2.gz OABIHRYCORZCOW-BIVJQQCZSA-N 0 0 142.154 0.503 10 0 ACAERN C/C=C\[C@H]1O[C@@H]1C(=O)NC 39063968 166070702 /nfs/dbraw/zinc/07/07/02/166070702.db2.gz GWQMALHKBMUHGA-KJGOGWGYSA-N 0 0 141.170 0.076 10 0 ACAERN C/C=C\[C@@H]1O[C@]1(C)C(=O)OC 39087995 166070762 /nfs/dbraw/zinc/07/07/62/166070762.db2.gz CPRCYOXUAYWAPL-JRVGROLPSA-N 0 0 156.181 0.893 10 0 ACAERN CC=Cc1c[nH]c(=O)nc1N 39059314 166070769 /nfs/dbraw/zinc/07/07/69/166070769.db2.gz BLUKCIKKNASVPA-IHWYPQMZSA-N 0 0 151.169 0.385 10 0 ACAERN C12C3C1C23 263589143 166070986 /nfs/dbraw/zinc/07/09/86/166070986.db2.gz FJGIHZCEZAZPSP-UHFFFAOYSA-N 0 0 52.076 0.492 10 0 in-vitro ACAERN C/N=c1/oc(C)c(C(=O)OC)s1 39083304 166071462 /nfs/dbraw/zinc/07/14/62/166071462.db2.gz CUWOIQDCGJTICJ-FPLPWBNLSA-N 0 0 187.220 0.967 10 0 ACAERN C1=C(C2=CCOC2)COC1 38391890 166071637 /nfs/dbraw/zinc/07/16/37/166071637.db2.gz PRTUGYYJOQMIQT-UHFFFAOYSA-N 0 0 138.166 0.900 10 0 ACAERN C/N=c1/cc(N(C)C)ncn1C 39082262 166072029 /nfs/dbraw/zinc/07/20/29/166072029.db2.gz BZOYMSKJEYFGKU-CLFYSBASSA-N 0 0 166.228 0.017 10 0 ACAERN C1=C(N2CCOCC2)CCO1 100079859 166072627 /nfs/dbraw/zinc/07/26/27/166072627.db2.gz YTOHRPPORLQVRI-UHFFFAOYSA-N 0 0 155.197 0.580 10 0 ACAERN C/N=c1\sc(C(N)=O)c(C)n1C 100304877 166072757 /nfs/dbraw/zinc/07/27/57/166072757.db2.gz PXHZFJOYJPLZGQ-CLFYSBASSA-N 0 0 185.252 0.024 10 0 ACAERN C1=C(CN2CCOCC2)COCC1 307495841 166072933 /nfs/dbraw/zinc/07/29/33/166072933.db2.gz BSHQRLKLGDRVNH-UHFFFAOYSA-N 0 0 183.251 0.665 10 0 ACAERN C/N=c1\sc(NC(C)=O)c(C)n1C 100304901 166072977 /nfs/dbraw/zinc/07/29/77/166072977.db2.gz LPCBSPMJGOBOGM-HJWRWDBZSA-N 0 0 199.279 0.884 10 0 ACAERN C1=CC2=NCN=CC2=C1 95923263 166073385 /nfs/dbraw/zinc/07/33/85/166073385.db2.gz LRCTWTVNQSLPAM-UHFFFAOYSA-N 0 0 118.139 0.966 10 0 ACAERN C1=CC2=NC=NCC2=C1 39053847 166073402 /nfs/dbraw/zinc/07/34/02/166073402.db2.gz JIGKYDDEKMMFFD-UHFFFAOYSA-N 0 0 118.139 0.966 10 0 ACAERN C1=C2CC(=NO2)c2nccn21 39079731 166073445 /nfs/dbraw/zinc/07/34/45/166073445.db2.gz HQBKQOCULQMAIZ-UHFFFAOYSA-N 0 0 147.137 0.820 10 0 ACAERN C1=CC2=CCN[C@@H]2N=C1 39094853 166073550 /nfs/dbraw/zinc/07/35/50/166073550.db2.gz LTIPOSFVFCEOPT-ZETCQYMHSA-N 0 0 120.155 0.483 10 0 ACAERN C1=CC2=N[C@H]2N=C1 39050158 166073629 /nfs/dbraw/zinc/07/36/29/166073629.db2.gz RNKYVNHKJCBCRS-RXMQYKEDSA-N 0 0 92.101 0.408 10 0 ACAERN C1=NCC=c2cncnc2=C1 95922176 166073672 /nfs/dbraw/zinc/07/36/72/166073672.db2.gz QKFOQFOLEOMQRT-UHFFFAOYSA-N 0 0 145.165 0.984 10 0 ACAERN C1=CC2=C[C@@H]2N=C1 39050165 166073725 /nfs/dbraw/zinc/07/37/25/166073725.db2.gz PFTLPJNGOLBBBM-LURJTMIESA-N 0 0 91.113 0.936 10 0 ACAERN C1=CC2(C=C2)N=C1 90751004 166073829 /nfs/dbraw/zinc/07/38/29/166073829.db2.gz CJFQLDMTMOIVSE-UHFFFAOYSA-N 0 0 91.113 0.936 10 0 ACAERN C1=C2CC(=NO2)C2=C1OCO2 39112846 166073836 /nfs/dbraw/zinc/07/38/36/166073836.db2.gz SFOJCKDGMRIPRA-UHFFFAOYSA-N 0 0 151.121 0.876 10 0 ACAERN C1=CCc2ncncc2N=C1 39053202 166073856 /nfs/dbraw/zinc/07/38/56/166073856.db2.gz DERVDPCLBQUVEU-UHFFFAOYSA-N 0 0 145.165 0.984 10 0 ACAERN C1=CC2=CC=c3c(n[nH]c3=C1)C2 39134054 166073884 /nfs/dbraw/zinc/07/38/84/166073884.db2.gz XKBMABOWCPYQPO-UHFFFAOYSA-N 0 0 156.188 0.023 10 0 ACAERN C1=C2OCOC2=C2CC1=NO2 39112845 166073909 /nfs/dbraw/zinc/07/39/09/166073909.db2.gz GBRGNZFCBVFUDG-UHFFFAOYSA-N 0 0 151.121 0.876 10 0 ACAERN C1=Cc2cncnc2CO1 100191689 166073962 /nfs/dbraw/zinc/07/39/62/166073962.db2.gz DSAUEJDFGJWFIR-UHFFFAOYSA-N 0 0 134.138 0.887 10 0 ACAERN C1=CC2=NOCN2C=N1 39073706 166074038 /nfs/dbraw/zinc/07/40/38/166074038.db2.gz KCABLLBSGJUPAB-UHFFFAOYSA-N 0 0 123.115 0.145 10 0 ACAERN C1=C2CC(OCO2)c2nocc21 39113183 166074041 /nfs/dbraw/zinc/07/40/41/166074041.db2.gz WHXDTFZOROKWHP-UHFFFAOYSA-N 0 0 165.148 0.909 10 0 ACAERN C1=Cc2cnoc2COCO1 45813934 166074105 /nfs/dbraw/zinc/07/41/05/166074105.db2.gz OVWIMNJKKMZZIU-UHFFFAOYSA-N 0 0 153.137 0.765 10 0 ACAERN C1=CC2=NC=N[C@H]2C=C1 38792110 166074154 /nfs/dbraw/zinc/07/41/54/166074154.db2.gz VRKAZVNMMPXRKG-LURJTMIESA-N 0 0 118.139 0.964 10 0 in-vitro ACAERN C1=C(c2ncns2)C[NH2+]CC1 26181144 166074277 /nfs/dbraw/zinc/07/42/77/166074277.db2.gz YQPORCCMCSNHDC-UHFFFAOYSA-N 0 0 167.237 0.915 10 0 ACAERN C1=CC2=CCN[C@H]2N=C1 39094851 166074307 /nfs/dbraw/zinc/07/43/07/166074307.db2.gz LTIPOSFVFCEOPT-SSDOTTSWSA-N 0 0 120.155 0.483 10 0 ACAERN C1=CC2=NC=N[C@@H]2C=C1 38792109 166074336 /nfs/dbraw/zinc/07/43/36/166074336.db2.gz VRKAZVNMMPXRKG-ZCFIWIBFSA-N 0 0 118.139 0.964 10 0 in-vitro ACAERN C1=CC2(OCCO2)c2cnoc21 39113215 166074339 /nfs/dbraw/zinc/07/43/39/166074339.db2.gz HCXIWAQXBGVYRC-UHFFFAOYSA-N 0 0 165.148 0.901 10 0 ACAERN C1=CC2(OCCO2)c2oncc21 39113216 166074398 /nfs/dbraw/zinc/07/43/98/166074398.db2.gz LVAQHIDBAKSPSA-UHFFFAOYSA-N 0 0 165.148 0.901 10 0 ACAERN C1=CC2=NCCN2C=N1 39073478 166074444 /nfs/dbraw/zinc/07/44/44/166074444.db2.gz BGAATDBXIWFXMJ-UHFFFAOYSA-N 0 0 121.143 0.256 10 0 ACAERN C1=CC2=CON=CC2=NC1 72231306 166074464 /nfs/dbraw/zinc/07/44/64/166074464.db2.gz NBYZIRVUFJVLRO-UHFFFAOYSA-N 0 0 134.138 0.897 10 0 ACAERN C1=CC2=c3scnc3=CC(=N1)C2 45237171 166074479 /nfs/dbraw/zinc/07/44/79/166074479.db2.gz CGGVGOKYUNWFBX-UHFFFAOYSA-N 0 0 174.228 0.446 10 0 ACAERN C1=CC2=NOCN2C=C1 39073553 166074493 /nfs/dbraw/zinc/07/44/93/166074493.db2.gz SGJHWYHFLOCBOH-UHFFFAOYSA-N 0 0 122.127 0.673 10 0 ACAERN C1=Cc2cncnc2C=NC1 39053046 166074514 /nfs/dbraw/zinc/07/45/14/166074514.db2.gz ICBMSFSKXLYQCR-UHFFFAOYSA-N 0 0 145.165 0.984 10 0 ACAERN C1=CC2C=CC1O2 1433325 166074525 /nfs/dbraw/zinc/07/45/25/166074525.db2.gz YKCNBNDWSATCJL-UHFFFAOYSA-N 0 0 94.113 0.880 10 0 ACAERN C1=CC2(NCCN2)c2conc21 39113124 166074567 /nfs/dbraw/zinc/07/45/67/166074567.db2.gz IJDBSVOISDSSFF-UHFFFAOYSA-N 0 0 163.180 0.047 10 0 ACAERN C1=CC2=N[C@@H]2N=C1 39050156 166074595 /nfs/dbraw/zinc/07/45/95/166074595.db2.gz RNKYVNHKJCBCRS-YFKPBYRVSA-N 0 0 92.101 0.408 10 0 ACAERN C1=C2CN=C3C=C2C(=C1)CN3 39050640 166074651 /nfs/dbraw/zinc/07/46/51/166074651.db2.gz TURYAXGJIINSOX-UHFFFAOYSA-N 0 0 144.177 0.795 10 0 ACAERN C1=CC2=C[C@H]2N=C1 39050167 166074768 /nfs/dbraw/zinc/07/47/68/166074768.db2.gz PFTLPJNGOLBBBM-ZCFIWIBFSA-N 0 0 91.113 0.936 10 0 ACAERN C1=CC2=CCN=CC2=N1 72230810 166074780 /nfs/dbraw/zinc/07/47/80/166074780.db2.gz ZHSDJDSXXLPCHU-UHFFFAOYSA-N 0 0 118.139 0.966 10 0 ACAERN C1=CN2CC3=CC3=C2OC1 95931713 166074811 /nfs/dbraw/zinc/07/48/11/166074811.db2.gz QLOWFMKETIWJPV-UHFFFAOYSA-N 0 0 133.150 0.469 10 0 ACAERN C1=CC2(C=CC13OCCO3)OCCO2 5282923 166074937 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NLRISKVYRPOTCZ-LURJTMIESA-N 0 0 137.142 0.430 10 0 ACAERN C1=COc2ncncc2C1 24190446 166078238 /nfs/dbraw/zinc/07/82/38/166078238.db2.gz OOPJHKGAYPDAPY-UHFFFAOYSA-N 0 0 134.138 0.925 10 0 ACAERN C1=CSCN1 5134809 166078244 /nfs/dbraw/zinc/07/82/44/166078244.db2.gz OYJGEOAXBALSMM-UHFFFAOYSA-N 0 0 87.147 0.752 10 0 ACAERN C1=COCCN1 100218058 166078285 /nfs/dbraw/zinc/07/82/85/166078285.db2.gz YEEGQDGJIXWFIQ-UHFFFAOYSA-N 0 0 85.106 0.077 10 0 ACAERN C1=CNc2ncncc2N1 100191296 166078379 /nfs/dbraw/zinc/07/83/79/166078379.db2.gz QVJIXZRYMUAQPI-UHFFFAOYSA-N 0 0 134.142 0.785 10 0 ACAERN C1=Cc2ncncc2OC1 39053319 166078389 /nfs/dbraw/zinc/07/83/89/166078389.db2.gz VMLIJTTYKKMCPV-UHFFFAOYSA-N 0 0 134.138 0.887 10 0 ACAERN C1=COc2nccn2C1 87528334 166078434 /nfs/dbraw/zinc/07/84/34/166078434.db2.gz UFGLSUVQFZLTJW-UHFFFAOYSA-N 0 0 122.127 0.789 10 0 in-vitro ACAERN C1=CNc2n[nH]cc2C1 100304575 166078471 /nfs/dbraw/zinc/07/84/71/166078471.db2.gz CIYZIIKGSGGKHZ-UHFFFAOYSA-N 0 0 121.143 0.891 10 0 ACAERN C1=CO[C@@H](CNCc2nc[nH]n2)CC1 50269379 166078489 /nfs/dbraw/zinc/07/84/89/166078489.db2.gz HISRXPTUJSXTSG-MRVPVSSYSA-N 0 0 194.238 0.587 10 0 ACAERN C1=C[C@@H]2OCO[C@]23CO[C@@H]3C1 90751014 166078506 /nfs/dbraw/zinc/07/85/06/166078506.db2.gz CAZRLRJECIBCDU-CSMHCCOUSA-N 0 0 154.165 0.457 10 0 ACAERN C1=C[C@@H]2O[C@@H]2C=C1 13548423 166078514 /nfs/dbraw/zinc/07/85/14/166078514.db2.gz WDFZWSZNOFELJY-OLQVQODUSA-N 0 0 94.113 0.880 10 0 in-vitro ACAERN C1=C[C@@]23COCN2C3=C1 95931142 166078533 /nfs/dbraw/zinc/07/85/33/166078533.db2.gz QXEDYPILASCUNM-JAMMHHFISA-N 0 0 121.139 0.482 10 0 ACAERN C1=CNc2nc3nccnc3nc2N1 100088867 166078547 /nfs/dbraw/zinc/07/85/47/166078547.db2.gz UOBCYHRVOJJGAR-UHFFFAOYSA-N 0 0 186.178 0.728 10 0 ACAERN C1=CNc2nc[nH]c2C1 100304482 166078566 /nfs/dbraw/zinc/07/85/66/166078566.db2.gz XEOWCWJKIGAAKX-UHFFFAOYSA-N 0 0 121.143 0.891 10 0 ACAERN C1=COc2c3c(ccc2=N1)=NCS3 95931749 166078675 /nfs/dbraw/zinc/07/86/75/166078675.db2.gz YECQFYYAHNLTRV-UHFFFAOYSA-N 0 0 190.227 0.853 10 0 ACAERN C1=C[C@H]2N=C2C=N1 39050160 166079130 /nfs/dbraw/zinc/07/91/30/166079130.db2.gz LBMSWMYEJQEBEV-SCSAIBSYSA-N 0 0 92.101 0.408 10 0 ACAERN C1=Cc2cc3c(cc2=C1)OCN=3 39128760 166079159 /nfs/dbraw/zinc/07/91/59/166079159.db2.gz ZGOVZIPITWRXEP-UHFFFAOYSA-N 0 0 157.172 0.463 10 0 ACAERN C1=Cc2cccnc2ON1 39051862 166079172 /nfs/dbraw/zinc/07/91/72/166079172.db2.gz LWKOMYQAKXMBFN-UHFFFAOYSA-N 0 0 134.138 0.949 10 0 ACAERN C1=Cc2cn3c(c2=C1)=CC3 39077771 166079177 /nfs/dbraw/zinc/07/91/77/166079177.db2.gz ABBPZCMBMYLCDE-UHFFFAOYSA-N 0 0 129.162 0.090 10 0 ACAERN C1=C[C@H]2CC[C@@H]1ON2 1762322 166079219 /nfs/dbraw/zinc/07/92/19/166079219.db2.gz PDGIWPLEXHDKNR-NTSWFWBYSA-N 0 0 111.144 0.608 10 0 ACAERN C1=C[C@]23COCN2C3=CC1 100289008 166079228 /nfs/dbraw/zinc/07/92/28/166079228.db2.gz VHGRQOLYXRNPAH-VEDVMXKPSA-N 0 0 135.166 0.872 10 0 ACAERN C1=CNC=c2[n-]cc[n+]2=C1 95922175 166079316 /nfs/dbraw/zinc/07/93/16/166079316.db2.gz KQMMUGLTBMUTHG-UHFFFAOYSA-N 0 0 133.154 0.232 10 0 ACAERN C1=C[C@H]2CC[C@@H]1NO2 1762323 166079330 /nfs/dbraw/zinc/07/93/30/166079330.db2.gz PDGIWPLEXHDKNR-RITPCOANSA-N 0 0 111.144 0.608 10 0 ACAERN C1=Cc2cc3c(cc2=C1)N=CCN=3 39134383 166079551 /nfs/dbraw/zinc/07/95/51/166079551.db2.gz FEXWXWBTUUVMDQ-UHFFFAOYSA-N 0 0 168.199 0.829 10 0 ACAERN C1=Cc2ccc3c(c2=N1)=NCO3 39128747 166079618 /nfs/dbraw/zinc/07/96/18/166079618.db2.gz YFTCINSQIPXHQY-UHFFFAOYSA-N 0 0 158.160 0.260 10 0 ACAERN C1=Cc2c3c(ccc2=N1)=NCS3 45237689 166079671 /nfs/dbraw/zinc/07/96/71/166079671.db2.gz RYOIZJJJQVKSQQ-UHFFFAOYSA-N 0 0 174.228 0.973 10 0 ACAERN C1=CN2C=COC=C2OC1 90751082 166079682 /nfs/dbraw/zinc/07/96/82/166079682.db2.gz SKOVEMUHUXXGAW-UHFFFAOYSA-N 0 0 137.138 0.604 10 0 ACAERN C1=Cc2c3c(ccc2=N1)=NCO3 39128754 166079730 /nfs/dbraw/zinc/07/97/30/166079730.db2.gz PXITYTUBKOKYBD-UHFFFAOYSA-N 0 0 158.160 0.260 10 0 ACAERN C1=Cc2cc3c(cc2=N1)SCN=3 45237338 166079774 /nfs/dbraw/zinc/07/97/74/166079774.db2.gz CMESBQADLBHGPY-UHFFFAOYSA-N 0 0 174.228 0.973 10 0 ACAERN C1=Cc2cc3c(cc2=N1)OCN=3 39128753 166079812 /nfs/dbraw/zinc/07/98/12/166079812.db2.gz YHGGERSKRVIGRR-UHFFFAOYSA-N 0 0 158.160 0.260 10 0 ACAERN C1=C[C@]23COCN2C3=C1 95931144 166079887 /nfs/dbraw/zinc/07/98/87/166079887.db2.gz QXEDYPILASCUNM-GVHYBUMESA-N 0 0 121.139 0.482 10 0 ACAERN C1=Cc2[nH]cnc2NC1 72230802 166079892 /nfs/dbraw/zinc/07/98/92/166079892.db2.gz GRZOWVNORGBBAU-UHFFFAOYSA-N 0 0 121.143 0.848 10 0 ACAERN C1=Cn2ccnc2C=NN1 90584316 166079911 /nfs/dbraw/zinc/07/99/11/166079911.db2.gz SGVMWQZGNDUXJM-UHFFFAOYSA-N 0 0 134.142 0.571 10 0 ACAERN C1=Cc2c3c(ccc2=N1)=CCO3 39136356 166079914 /nfs/dbraw/zinc/07/99/14/166079914.db2.gz WQSMVLTZOMYNRX-UHFFFAOYSA-N 0 0 157.172 0.463 10 0 ACAERN C1=C[C@H]2CSCN2C1 39077554 166079979 /nfs/dbraw/zinc/07/99/79/166079979.db2.gz VXHWFTMQMQTLOL-LURJTMIESA-N 0 0 127.212 0.931 10 0 ACAERN C1=Cc2ccc3c(c2=N1)=NCS3 45236053 166080196 /nfs/dbraw/zinc/08/01/96/166080196.db2.gz GQJYZPKPJFXFON-UHFFFAOYSA-N 0 0 174.228 0.973 10 0 ACAERN C1=Cc2c[nH]nc2NC1 72230837 166080206 /nfs/dbraw/zinc/08/02/06/166080206.db2.gz OVOHTXQYQLNXEQ-UHFFFAOYSA-N 0 0 121.143 0.848 10 0 ACAERN C1=Cc2ccc3c(c2=C1)=NCO3 45820517 166080282 /nfs/dbraw/zinc/08/02/82/166080282.db2.gz QNUPZTMJGXBICU-UHFFFAOYSA-N 0 0 157.172 0.463 10 0 ACAERN C1=Nc2cc3c(cc2=N1)SCN=3 45237723 166080488 /nfs/dbraw/zinc/08/04/88/166080488.db2.gz PAHHJJFTGYXWPB-UHFFFAOYSA-N 0 0 175.216 0.662 10 0 ACAERN C1=NC=c2c1ccc1c2=NCS1 45236051 166080497 /nfs/dbraw/zinc/08/04/97/166080497.db2.gz GXSGJLUAIAVMAB-UHFFFAOYSA-N 0 0 174.228 0.540 10 0 ACAERN C1=NOCc2ccncc21 24190635 166080580 /nfs/dbraw/zinc/08/05/80/166080580.db2.gz CVYYWQZSMHLRJD-UHFFFAOYSA-N 0 0 134.138 0.946 10 0 ACAERN C1=Cc2nccn2CO1 39073612 166080588 /nfs/dbraw/zinc/08/05/88/166080588.db2.gz USIRRCCEHGBRRA-UHFFFAOYSA-N 0 0 122.127 0.842 10 0 ACAERN C1=NOCc2cccnc21 24190656 166080610 /nfs/dbraw/zinc/08/06/10/166080610.db2.gz UPVQDRANAMJCTA-UHFFFAOYSA-N 0 0 134.138 0.946 10 0 ACAERN C1=NCC2=C3C[C@@H]3C=NC2=N1 215753619 166080649 /nfs/dbraw/zinc/08/06/49/166080649.db2.gz HOHQPYJVBDUPOB-RXMQYKEDSA-N 0 0 145.165 0.828 10 0 ACAERN C1=Cc2nc3nccn3c2=N1 39079257 166080671 /nfs/dbraw/zinc/08/06/71/166080671.db2.gz NQSOBLZDNGWQCF-UHFFFAOYSA-N 0 0 144.137 0.052 10 0 ACAERN C1=NCOc2cnccc21 72231245 166080693 /nfs/dbraw/zinc/08/06/93/166080693.db2.gz XWSOPCGKGGFDIS-UHFFFAOYSA-N 0 0 134.138 0.850 10 0 ACAERN C1=NNCc2cccnc21 24190647 166080717 /nfs/dbraw/zinc/08/07/17/166080717.db2.gz MQSAWUYSVHFJNC-UHFFFAOYSA-N 0 0 133.154 0.519 10 0 ACAERN C1=NCc2cncnc21 100192868 166080721 /nfs/dbraw/zinc/08/07/21/166080721.db2.gz SAHJOSKPGKTZTC-UHFFFAOYSA-N 0 0 119.127 0.409 10 0 ACAERN C1=NNc2ccncc2N1 39209435 166080728 /nfs/dbraw/zinc/08/07/28/166080728.db2.gz OWOZAJROCCSXPX-UHFFFAOYSA-N 0 0 134.142 0.862 10 0 ACAERN C1=NNCc2ncccc21 24190670 166080736 /nfs/dbraw/zinc/08/07/36/166080736.db2.gz XCHJCWKQBBGOEE-UHFFFAOYSA-N 0 0 133.154 0.519 10 0 ACAERN C1=NCOc2cncnc21 39053654 166080746 /nfs/dbraw/zinc/08/07/46/166080746.db2.gz FMKJWNMBZQFDCW-UHFFFAOYSA-N 0 0 135.126 0.245 10 0 ACAERN C1=Cn2cnc3ncn(c32)C1 39079653 166080773 /nfs/dbraw/zinc/08/07/73/166080773.db2.gz LGVCTIJAMMMREK-UHFFFAOYSA-N 0 0 146.153 0.717 10 0 ACAERN C1=NCOc2ncncc21 39052476 166080794 /nfs/dbraw/zinc/08/07/94/166080794.db2.gz RSCUSXLJRRTAJH-UHFFFAOYSA-N 0 0 135.126 0.245 10 0 ACAERN C1=NC2=CC3=C(CC2=N1)OCO3 95922263 166080814 /nfs/dbraw/zinc/08/08/14/166080814.db2.gz OWJCRQANSAVSPB-UHFFFAOYSA-N 0 0 162.148 0.973 10 0 ACAERN C1=NCN=C2N=CC=C12 45787355 166080817 /nfs/dbraw/zinc/08/08/17/166080817.db2.gz PKPQDXYZBWKDRW-UHFFFAOYSA-N 0 0 119.127 0.438 10 0 ACAERN C1=NC2=CCC3=C(OCO3)C2=N1 95922283 166080841 /nfs/dbraw/zinc/08/08/41/166080841.db2.gz FDKPHAHDXGUXGB-UHFFFAOYSA-N 0 0 162.148 0.973 10 0 ACAERN C1=Cn2cccc2ON1 39073608 166080872 /nfs/dbraw/zinc/08/08/72/166080872.db2.gz GNRWDHMHIBBVJC-UHFFFAOYSA-N 0 0 122.127 0.813 10 0 ACAERN C1=Cc2ncncc21 39053141 166080920 /nfs/dbraw/zinc/08/09/20/166080920.db2.gz TUTXHZRNEWUUCI-UHFFFAOYSA-N 0 0 104.112 0.960 10 0 ACAERN C1=Cc2cncnc2NO1 24190908 166080923 /nfs/dbraw/zinc/08/09/23/166080923.db2.gz NUOMPDYBDQUXJJ-UHFFFAOYSA-N 0 0 135.126 0.804 10 0 ACAERN C1=Cc2nccn2C=NN=C1 21348865 166080927 /nfs/dbraw/zinc/08/09/27/166080927.db2.gz CZDFAZGHCQTCBO-UHFFFAOYSA-N 0 0 146.153 0.772 10 0 ACAERN C1=Nc2ncncc2N=NC1 39052248 166080951 /nfs/dbraw/zinc/08/09/51/166080951.db2.gz QESYWADWKFKSJA-UHFFFAOYSA-N 0 0 147.141 0.590 10 0 ACAERN C1=Cn2ccnc2CO1 95922312 166081021 /nfs/dbraw/zinc/08/10/21/166081021.db2.gz UGICTLUNXXOGOG-UHFFFAOYSA-N 0 0 122.127 0.145 10 0 ACAERN C1=NCC2=CC=NC2=C1 72230808 166081036 /nfs/dbraw/zinc/08/10/36/166081036.db2.gz QPOLCVSKWDKAPP-UHFFFAOYSA-N 0 0 118.139 0.966 10 0 ACAERN C1=NCN=Nc2cncnc21 39052126 166081050 /nfs/dbraw/zinc/08/10/50/166081050.db2.gz XNNCNMKZJAXNQP-UHFFFAOYSA-N 0 0 147.141 0.264 10 0 ACAERN C1=NNc2ncncc2N1 24190800 166081073 /nfs/dbraw/zinc/08/10/73/166081073.db2.gz KRXOCAKGVQYFOA-UHFFFAOYSA-N 0 0 135.130 0.257 10 0 ACAERN C1=NNCc2cnccc21 24190625 166081077 /nfs/dbraw/zinc/08/10/77/166081077.db2.gz BZQYUOMAVWPPNA-UHFFFAOYSA-N 0 0 133.154 0.519 10 0 ACAERN C1=Cc2cnccc2ON1 39051953 166081105 /nfs/dbraw/zinc/08/11/05/166081105.db2.gz LUEKRTPVONXJPQ-UHFFFAOYSA-N 0 0 134.138 0.949 10 0 ACAERN C1=NC=C2CN=CC=C12 72230797 166081126 /nfs/dbraw/zinc/08/11/26/166081126.db2.gz CRYKYVGDDKMDBC-UHFFFAOYSA-N 0 0 118.139 0.966 10 0 ACAERN C1=Nc2cc1ncn2 100192466 166081148 /nfs/dbraw/zinc/08/11/48/166081148.db2.gz JZYNKJVQECBCQA-UHFFFAOYSA-N 0 0 105.100 0.541 10 0 ACAERN C1=NOCc2ncncc21 100189992 166081183 /nfs/dbraw/zinc/08/11/83/166081183.db2.gz DMVWIRDFFWPBBH-UHFFFAOYSA-N 0 0 135.126 0.359 10 0 ACAERN C1=Nc2c3c(ncc2=N1)=NCS3 90755461 166081190 /nfs/dbraw/zinc/08/11/90/166081190.db2.gz RLOWKHHXRYHSJB-UHFFFAOYSA-N 0 0 176.204 0.057 10 0 ACAERN C1=Cn2cncc2OC1 39073603 166081194 /nfs/dbraw/zinc/08/11/94/166081194.db2.gz SAPGQBDYPMMHDA-UHFFFAOYSA-N 0 0 122.127 0.746 10 0 ACAERN C1=Nc2ccc3c(c2=C1)=NCO3 39128751 166081200 /nfs/dbraw/zinc/08/12/00/166081200.db2.gz PMOVBDKOOVMFPE-UHFFFAOYSA-N 0 0 158.160 0.153 10 0 ACAERN C1=NN=CN2C=NN=CC2=C1 23655907 166081217 /nfs/dbraw/zinc/08/12/17/166081217.db2.gz BMVNPQYCTJZBGR-UHFFFAOYSA-N 0 0 147.141 0.228 10 0 ACAERN C1=NC2=C3OCOC3=C(C2)O1 95932626 166081220 /nfs/dbraw/zinc/08/12/20/166081220.db2.gz AVBVRFJGAGUWRC-UHFFFAOYSA-N 0 0 151.121 0.876 10 0 ACAERN c1ncc2cc3c(cc2n1)C3 45787156 166081232 /nfs/dbraw/zinc/08/12/32/166081232.db2.gz JEVYXCJBRVVMLU-UHFFFAOYSA-N 0 0 142.161 0.021 10 0 ACAERN C1=NC=C2OCOC2=CN=C1 95930905 166081245 /nfs/dbraw/zinc/08/12/45/166081245.db2.gz GCARAXGNKRDSHN-UHFFFAOYSA-N 0 0 150.137 0.829 10 0 ACAERN C1=Nc2c3c(ccc2=C1)=CCO3 39136371 166081262 /nfs/dbraw/zinc/08/12/62/166081262.db2.gz LWEWYQLEULSQKY-UHFFFAOYSA-N 0 0 157.172 0.356 10 0 ACAERN C1=Nc2cc3c(cc2=C1)OCN=3 39128752 166081348 /nfs/dbraw/zinc/08/13/48/166081348.db2.gz QIJCTFKTTMGCKK-UHFFFAOYSA-N 0 0 158.160 0.153 10 0 ACAERN C1=Cc2cncn2C1 39199328 166081387 /nfs/dbraw/zinc/08/13/87/166081387.db2.gz CIOLTUZDYHBURU-UHFFFAOYSA-N 0 0 106.128 0.910 10 0 ACAERN C1=NC(=C2N=CC=N2)N=C1 100080105 166081396 /nfs/dbraw/zinc/08/13/96/166081396.db2.gz HVEHTNLSYGZELD-UHFFFAOYSA-N 0 0 132.126 0.423 10 0 in-vitro ACAERN C1=N[C@H]2CC(=C1)C1=C2OCO1 39051649 166081426 /nfs/dbraw/zinc/08/14/26/166081426.db2.gz RAMBVZFXDBSWGX-LURJTMIESA-N 0 0 149.149 0.985 10 0 ACAERN C1=NC2=CC3=C(CC2=N1)OCOCO3 90677247 166081432 /nfs/dbraw/zinc/08/14/32/166081432.db2.gz JGJQARBWMCQMKN-UHFFFAOYSA-N 0 0 192.174 0.947 10 0 ACAERN C1=NOCn2cccc21 95932802 166081500 /nfs/dbraw/zinc/08/15/00/166081500.db2.gz XEOAXRGDZBHHJU-UHFFFAOYSA-N 0 0 122.127 0.810 10 0 ACAERN C1=Nc2cc3c(cc2=C1)OCC=3 39136319 166081528 /nfs/dbraw/zinc/08/15/28/166081528.db2.gz INIHMEQCMISNSO-UHFFFAOYSA-N 0 0 157.172 0.356 10 0 ACAERN C1=Cc2cncnc2OC1 24190834 166081541 /nfs/dbraw/zinc/08/15/41/166081541.db2.gz HFXRMQZCAIBURX-UHFFFAOYSA-N 0 0 134.138 0.882 10 0 ACAERN C1=NC=C2CN=CN=C12 39053617 166081556 /nfs/dbraw/zinc/08/15/56/166081556.db2.gz QLTMUMMXCHIBGM-UHFFFAOYSA-N 0 0 119.127 0.438 10 0 ACAERN C1=NCC2=NN=NC2=C1 72230803 166081568 /nfs/dbraw/zinc/08/15/68/166081568.db2.gz LVVKXWMNVNGMGQ-UHFFFAOYSA-N 0 0 120.115 0.777 10 0 ACAERN C1=Cc2n[nH]cc2NC1 72230799 166081612 /nfs/dbraw/zinc/08/16/12/166081612.db2.gz VHLFVXPICGOUKG-UHFFFAOYSA-N 0 0 121.143 0.848 10 0 ACAERN C1=NN=c2ccc3c(c21)SCN=3 45237989 166081631 /nfs/dbraw/zinc/08/16/31/166081631.db2.gz DVHSORRUCWFVLS-UHFFFAOYSA-N 0 0 175.216 0.337 10 0 ACAERN C1=NNc2cccnc2O1 72231372 166081636 /nfs/dbraw/zinc/08/16/36/166081636.db2.gz VXYUCWPBAJCERR-UHFFFAOYSA-N 0 0 135.126 0.829 10 0 ACAERN C1=NCc2ncncc2N=C1 39052938 166081639 /nfs/dbraw/zinc/08/16/39/166081639.db2.gz ZZBZAFRBBQYVMV-UHFFFAOYSA-N 0 0 146.153 0.456 10 0 ACAERN C1=NONc2ncncc21 39052413 166081650 /nfs/dbraw/zinc/08/16/50/166081650.db2.gz VTNVUWMBBCWRGI-UHFFFAOYSA-N 0 0 136.114 0.168 10 0 ACAERN C1=NC2=c3ncsc3=CC(=C1)C2 45237168 166081681 /nfs/dbraw/zinc/08/16/81/166081681.db2.gz VQPMQQOEDLXUCO-UHFFFAOYSA-N 0 0 174.228 0.446 10 0 ACAERN C1=NCc2[nH]ccc2N1 45787258 166081690 /nfs/dbraw/zinc/08/16/90/166081690.db2.gz KECHYONWBSYJMB-UHFFFAOYSA-N 0 0 121.143 0.778 10 0 ACAERN C1=NCC2=C3C[C@H]3C=NC2=N1 215753567 166081698 /nfs/dbraw/zinc/08/16/98/166081698.db2.gz HOHQPYJVBDUPOB-YFKPBYRVSA-N 0 0 145.165 0.828 10 0 ACAERN C1=NOCc2cccn21 39073575 166081703 /nfs/dbraw/zinc/08/17/03/166081703.db2.gz VLUMANQVGQVMLD-UHFFFAOYSA-N 0 0 122.127 0.810 10 0 ACAERN C1=NC2=c3scnc3=CC(=C1)C2 95932627 166081723 /nfs/dbraw/zinc/08/17/23/166081723.db2.gz RNLLSJLQFQHUEM-UHFFFAOYSA-N 0 0 174.228 0.446 10 0 ACAERN C1=Nc2cc3c(cc2=C1)SCN=3 45235718 166081727 /nfs/dbraw/zinc/08/17/27/166081727.db2.gz OEHKBSICIDJOMG-UHFFFAOYSA-N 0 0 174.228 0.866 10 0 ACAERN C1=NCOc2ncccc21 72231212 166081734 /nfs/dbraw/zinc/08/17/34/166081734.db2.gz VLJXWMSUBOTODN-UHFFFAOYSA-N 0 0 134.138 0.850 10 0 ACAERN C1=NNC=Nc2cncnc21 23672516 166081745 /nfs/dbraw/zinc/08/17/45/166081745.db2.gz SVDASIZZGNGEMA-UHFFFAOYSA-N 0 0 147.141 0.074 10 0 ACAERN C1=NCN=C2N=NC=C12 39053836 166081747 /nfs/dbraw/zinc/08/17/47/166081747.db2.gz JWLZNLNXBPRJEZ-UHFFFAOYSA-N 0 0 120.115 0.777 10 0 ACAERN C1=CN2C=NO[C@@H]2S1 53628827 166081783 /nfs/dbraw/zinc/08/17/83/166081783.db2.gz DKQIGGIDUOLVCN-SCSAIBSYSA-N 0 0 128.156 0.235 10 0 ACAERN C1=NCC=C2N=CC=C12 72230816 166081784 /nfs/dbraw/zinc/08/17/84/166081784.db2.gz PEXYPOUOCIJETP-UHFFFAOYSA-N 0 0 118.139 0.966 10 0 ACAERN C1=NC=c2cc3c(cc21)=CCO3 39136314 166081799 /nfs/dbraw/zinc/08/17/99/166081799.db2.gz YYKYKQXVWGQBTP-UHFFFAOYSA-N 0 0 157.172 0.030 10 0 ACAERN C1=NN=c2c1cn1cccc21 39079097 166081811 /nfs/dbraw/zinc/08/18/11/166081811.db2.gz KBAIEEMVERGZHH-UHFFFAOYSA-N 0 0 143.149 0.625 10 0 ACAERN C1=NC=[NH+][N-]c2cccnc21 39051885 166081816 /nfs/dbraw/zinc/08/18/16/166081816.db2.gz ODYMWPZAXUBRMM-UHFFFAOYSA-N 0 0 146.153 0.869 10 0 ACAERN C1=NOC2=NCc3cnoc3N12 39113149 166081820 /nfs/dbraw/zinc/08/18/20/166081820.db2.gz BWNLXGIHHQVZDI-UHFFFAOYSA-N 0 0 164.124 0.324 10 0 ACAERN C1=Cc2cncnc2[N-][NH+]=C1 23656216 166081836 /nfs/dbraw/zinc/08/18/36/166081836.db2.gz LQOHQGJWNKGJLL-UHFFFAOYSA-N 0 0 146.153 0.901 10 0 ACAERN C1=NNc2ncccc2N1 24190798 166081841 /nfs/dbraw/zinc/08/18/41/166081841.db2.gz YZEFUHIDWUTUJO-UHFFFAOYSA-N 0 0 134.142 0.862 10 0 ACAERN C1=NNC=Nc2ncccc21 23656203 166081846 /nfs/dbraw/zinc/08/18/46/166081846.db2.gz VKFJJJNRVTXMAJ-UHFFFAOYSA-N 0 0 146.153 0.679 10 0 ACAERN C1=Nc2c3c(ccc2=N1)=NCS3 45238250 166081895 /nfs/dbraw/zinc/08/18/95/166081895.db2.gz HWAXRLFNEXLBSN-UHFFFAOYSA-N 0 0 175.216 0.662 10 0 ACAERN C1=NOc2cccn2C1 39073610 166081902 /nfs/dbraw/zinc/08/19/02/166081902.db2.gz KHOQCZPNBLWKJM-UHFFFAOYSA-N 0 0 122.127 0.866 10 0 ACAERN C1=CN2C=NO[C@H]2S1 53628828 166081954 /nfs/dbraw/zinc/08/19/54/166081954.db2.gz DKQIGGIDUOLVCN-BYPYZUCNSA-N 0 0 128.156 0.235 10 0 ACAERN C1=NNCc2ccncc21 24190623 166081956 /nfs/dbraw/zinc/08/19/56/166081956.db2.gz DPNSLSQXELJMGB-UHFFFAOYSA-N 0 0 133.154 0.519 10 0 ACAERN C1=NCc2ncncc2N1 24190424 166082782 /nfs/dbraw/zinc/08/27/82/166082782.db2.gz HFBHECKUQKDKGI-UHFFFAOYSA-N 0 0 134.142 0.240 10 0 ACAERN C1=c2c(cc3cccn23)CO1 39079482 166082866 /nfs/dbraw/zinc/08/28/66/166082866.db2.gz QTDJHGNKGJGQPZ-UHFFFAOYSA-N 0 0 145.161 0.926 10 0 ACAERN C1=NCc2nccnc2N1 24190431 166082869 /nfs/dbraw/zinc/08/28/69/166082869.db2.gz JBNBYKWDFWNCFV-UHFFFAOYSA-N 0 0 134.142 0.240 10 0 ACAERN C1=Nc2ncncc2OC1 39053226 166083095 /nfs/dbraw/zinc/08/30/95/166083095.db2.gz MVENYXPBNYAZJK-UHFFFAOYSA-N 0 0 135.126 0.571 10 0 ACAERN C1=c2c1ccc1c2=NCS1 45235807 166083189 /nfs/dbraw/zinc/08/31/89/166083189.db2.gz XMNKNGXPAJMGNH-UHFFFAOYSA-N 0 0 147.202 0.512 10 0 ACAERN C1=c2nc3ccccc3nc2=NC1 100131924 166083430 /nfs/dbraw/zinc/08/34/30/166083430.db2.gz MWRHWPHADLTIBW-UHFFFAOYSA-N 0 0 169.187 0.044 10 0 ACAERN C1=Nc2cncnc2OC1 39053397 166083451 /nfs/dbraw/zinc/08/34/51/166083451.db2.gz DDMHQMXOMBWJQJ-UHFFFAOYSA-N 0 0 135.126 0.571 10 0 ACAERN C1=Nc2cncnc2NC1 13513787 166083466 /nfs/dbraw/zinc/08/34/66/166083466.db2.gz PRDGFSDICDDIFG-UHFFFAOYSA-N 0 0 134.142 0.604 10 0 ACAERN C1=c2nc3ccccc3nc2=CCC1 204725065 166083469 /nfs/dbraw/zinc/08/34/69/166083469.db2.gz MPWJGBOTBNWGES-UHFFFAOYSA-N 0 0 182.226 0.985 10 0 ACAERN C1=Nc2cncnc2N=CN1 23665990 166083713 /nfs/dbraw/zinc/08/37/13/166083713.db2.gz HOEYUETYUHVSII-UHFFFAOYSA-N 0 0 147.141 0.399 10 0 ACAERN C1=c2ccc3ccc(n23)C1 39077764 166083799 /nfs/dbraw/zinc/08/37/99/166083799.db2.gz SGMWYUPMZLHXBS-UHFFFAOYSA-N 0 0 129.162 0.995 10 0 ACAERN C1=NCc2cncnc2N1 17158014 166083844 /nfs/dbraw/zinc/08/38/44/166083844.db2.gz JJMAZTAIOHIWRQ-UHFFFAOYSA-N 0 0 134.142 0.240 10 0 ACAERN C1=Nc2ncncc2NO1 39053232 166083968 /nfs/dbraw/zinc/08/39/68/166083968.db2.gz BJWIOSBRGOLPGB-UHFFFAOYSA-N 0 0 136.114 0.494 10 0 ACAERN C1=c2c(cc3cccn23)COC1 39081323 166084078 /nfs/dbraw/zinc/08/40/78/166084078.db2.gz VNSPPKHDPLRZHM-UHFFFAOYSA-N 0 0 159.188 0.969 10 0 ACAERN C1C2CN(C2)C[NH+]2CC1C2 90751088 166084092 /nfs/dbraw/zinc/08/40/92/166084092.db2.gz WVMNSFAOWNLALQ-UHFFFAOYSA-N 0 0 138.214 0.211 10 0 ACAERN C1=c2c(oc3ccccc23)=NC1 39136315 166084121 /nfs/dbraw/zinc/08/41/21/166084121.db2.gz LFOZLEBDCZTXLX-UHFFFAOYSA-N 0 0 157.172 0.847 10 0 ACAERN C1=Nc2cncnc2CO1 39053376 166084275 /nfs/dbraw/zinc/08/42/75/166084275.db2.gz BBVFHUXAMDNDCN-UHFFFAOYSA-N 0 0 135.126 0.667 10 0 ACAERN C1CC(N2CC2)CCC1N1CC1 1567052 166084282 /nfs/dbraw/zinc/08/42/82/166084282.db2.gz ZOPUEVATCGYRCB-UHFFFAOYSA-N 0 0 166.268 0.929 10 0 ACAERN C1=c2nc3ccccc3nc2=CC1 32209375 166084294 /nfs/dbraw/zinc/08/42/94/166084294.db2.gz LASJUROBSVVXIQ-UHFFFAOYSA-N 0 0 168.199 0.595 10 0 ACAERN C1=Nc2nccn2CC1 39073489 166084346 /nfs/dbraw/zinc/08/43/46/166084346.db2.gz ISNVPJISWWFIPM-UHFFFAOYSA-N 0 0 121.143 0.989 10 0 ACAERN C1=NCc2cccnc2N1 24190416 166084396 /nfs/dbraw/zinc/08/43/96/166084396.db2.gz YKPZBJDSFGRTHP-UHFFFAOYSA-N 0 0 133.154 0.845 10 0 ACAERN C[C@H](CCO)Nc1ncc(N)cn1 132323501 343896937 /nfs/dbraw/zinc/89/69/37/343896937.db2.gz LCQDPLXUGGAWHD-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN C1CC2(CCS1)CNNC2 39133886 166084944 /nfs/dbraw/zinc/08/49/44/166084944.db2.gz RPGAWQITACSVKL-UHFFFAOYSA-N 0 0 158.270 0.608 10 0 ACAERN C1CC12COC2 39340937 166085313 /nfs/dbraw/zinc/08/53/13/166085313.db2.gz RNXCGGSGVVDINA-UHFFFAOYSA-N 0 0 84.118 0.797 10 0 ACAERN C1CC2(C1)SC21CNNC1 39136993 166085325 /nfs/dbraw/zinc/08/53/25/166085325.db2.gz YGESXHDBGPOYKW-UHFFFAOYSA-N 0 0 156.254 0.503 10 0 ACAERN C1CC2CCOC2O1 22012697 166085713 /nfs/dbraw/zinc/08/57/13/166085713.db2.gz IHKOXYNAMXNNDK-UHFFFAOYSA-N 0 0 114.144 0.769 10 0 ACAERN C1CC1CC[N@H+]1C[C@H]2COC[C@@H](C1)O2 334454230 166085887 /nfs/dbraw/zinc/08/58/87/166085887.db2.gz MQCJEHLFLVAXGM-PHIMTYICSA-N 0 0 197.278 0.886 10 0 ACAERN C1CC2(CC2)O1 168710161 166086007 /nfs/dbraw/zinc/08/60/07/166086007.db2.gz MYTWAVYEZDXWGV-UHFFFAOYSA-N 0 0 84.118 0.939 10 0 ACAERN C1CC2(CCN=N1)OCCO2 95930919 166086036 /nfs/dbraw/zinc/08/60/36/166086036.db2.gz KNTKSRBICPUKPZ-UHFFFAOYSA-N 0 0 156.185 0.976 10 0 ACAERN CCC[C@@H]1C[C@@](O)(CO)CCO1 132852372 343906210 /nfs/dbraw/zinc/90/62/10/343906210.db2.gz MVDDQJCTVJRIDG-RKDXNWHRSA-N 0 0 174.240 0.689 10 0 ACAERN C1CCC2(C1)C[NH2+]CO2 62152517 166088889 /nfs/dbraw/zinc/08/88/89/166088889.db2.gz BWDPNIKZQMBHSZ-UHFFFAOYSA-N 0 0 127.187 0.877 10 0 ACAERN C1CCC2(C1)NN2 205115102 166089914 /nfs/dbraw/zinc/08/99/14/166089914.db2.gz STTPKYFNZHZQBY-UHFFFAOYSA-N 0 0 98.149 0.365 10 0 ACAERN C1CCC2(CNNC2)SC1 39133852 166089934 /nfs/dbraw/zinc/08/99/34/166089934.db2.gz DMIYCFRMVQQMME-UHFFFAOYSA-N 0 0 158.270 0.750 10 0 ACAERN C1CCC2(CC1)N1CNCN12 39095361 166090068 /nfs/dbraw/zinc/09/00/68/166090068.db2.gz ZUNSGZBAZQCTAK-UHFFFAOYSA-N 0 0 153.229 0.698 10 0 ACAERN C1CCN2CN[C@H]2C1 72231444 166091108 /nfs/dbraw/zinc/09/11/08/166091108.db2.gz IPKWZNNZPOMFMQ-ZCFIWIBFSA-N 0 0 112.176 0.359 10 0 ACAERN CCC[C@H]1C[C@](O)(CO)CCO1 132852163 343906216 /nfs/dbraw/zinc/90/62/16/343906216.db2.gz MVDDQJCTVJRIDG-IUCAKERBSA-N 0 0 174.240 0.689 10 0 ACAERN C1CCN2C(C3N4CCCCN34)N2C1 19168726 166091574 /nfs/dbraw/zinc/09/15/74/166091574.db2.gz KCGOBZMNIBUNCB-UHFFFAOYSA-N 0 0 194.282 0.291 10 0 ACAERN C1CCN(NC2=NCCO2)CC1 5566883 166092428 /nfs/dbraw/zinc/09/24/28/166092428.db2.gz ZJFGPATYHVYXMQ-UHFFFAOYSA-N 0 0 169.228 0.363 10 0 ACAERN C1CCN(c2nnns2)C1 39080940 166092787 /nfs/dbraw/zinc/09/27/87/166092787.db2.gz ZJOMNPYQCMCZBR-UHFFFAOYSA-N 0 0 156.214 0.533 10 0 ACAERN C1CCN2CN[C@@H]2C1 72231443 166092794 /nfs/dbraw/zinc/09/27/94/166092794.db2.gz IPKWZNNZPOMFMQ-LURJTMIESA-N 0 0 112.176 0.359 10 0 ACAERN C1CCc2nc3nonc3nc2C1 45814423 166093061 /nfs/dbraw/zinc/09/30/61/166093061.db2.gz KRQHCHIOFZDNPL-UHFFFAOYSA-N 0 0 176.179 0.892 10 0 ACAERN C1CCn2nnnc2C1 1596090 166093735 /nfs/dbraw/zinc/09/37/35/166093735.db2.gz BPXHBBLWZXBDPM-UHFFFAOYSA-N 0 0 124.147 0.009 10 0 ACAERN C1CN(C2=NCCO2)C1 39077530 166093891 /nfs/dbraw/zinc/09/38/91/166093891.db2.gz VMKFWCVDJJLHPL-UHFFFAOYSA-N 0 0 126.159 0.078 10 0 ACAERN C1CN[C@H]2SCN2C1 39077815 166097945 /nfs/dbraw/zinc/09/79/45/166097945.db2.gz JGAWIOPIFBKDAZ-RXMQYKEDSA-N 0 0 130.216 0.270 10 0 ACAERN C1CN[C@@H]2SCN2C1 39077816 166097960 /nfs/dbraw/zinc/09/79/60/166097960.db2.gz JGAWIOPIFBKDAZ-YFKPBYRVSA-N 0 0 130.216 0.270 10 0 ACAERN C1CNc2nonc2C1 82411487 166098043 /nfs/dbraw/zinc/09/80/43/166098043.db2.gz VITUHWJNRFAMNH-UHFFFAOYSA-N 0 0 125.131 0.428 10 0 ACAERN C1CNc2snnc2C1 82409978 166098495 /nfs/dbraw/zinc/09/84/95/166098495.db2.gz JRADJJSWBHOPGS-UHFFFAOYSA-N 0 0 141.199 0.896 10 0 ACAERN C1COCN(CN2CCCOC2)C1 34064796 166099638 /nfs/dbraw/zinc/09/96/38/166099638.db2.gz GJBKLYJVZOTRSP-UHFFFAOYSA-N 0 0 186.255 0.304 10 0 ACAERN C1COCCOCCO1 32219466 166099687 /nfs/dbraw/zinc/09/96/87/166099687.db2.gz RCIDBLLMZGGECJ-UHFFFAOYSA-N 0 0 132.159 0.050 10 0 in-vitro ACAERN C1CO[C@@H](c2nnc(C3CC3)[nH]2)C[NH2+]1 43705459 166100300 /nfs/dbraw/zinc/10/03/00/166100300.db2.gz GNUOOZWMSCEGIS-SSDOTTSWSA-N 0 0 194.238 0.343 10 0 ACAERN C1COC[C@H](c2nc(C3CC3)no2)N1 82895860 166100348 /nfs/dbraw/zinc/10/03/48/166100348.db2.gz WAECJYOEBGHGMJ-SSDOTTSWSA-N 0 0 195.222 0.608 10 0 ACAERN COc1cccc([C@@](C)(O)CO)c1 132864112 343906245 /nfs/dbraw/zinc/90/62/45/343906245.db2.gz NSOIGLPVVCRRRH-JTQLQIEISA-N 0 0 182.219 0.895 10 0 ACAERN C1COC[C@@H](c2nc(C3CC3)no2)N1 82895859 166100745 /nfs/dbraw/zinc/10/07/45/166100745.db2.gz WAECJYOEBGHGMJ-ZETCQYMHSA-N 0 0 195.222 0.608 10 0 ACAERN C1CO[C@@H]2CCN2CO1 39077748 166101106 /nfs/dbraw/zinc/10/11/06/166101106.db2.gz JITGAWYCAXNYFP-ZCFIWIBFSA-N 0 0 129.159 0.023 10 0 ACAERN C1COCO[C@@H]2CC[N@@H+]2C1 39079147 166101532 /nfs/dbraw/zinc/10/15/32/166101532.db2.gz ACTSLHHOLWPCMA-SSDOTTSWSA-N 0 0 143.186 0.413 10 0 ACAERN C1CO[C@@H]2CSC[C@H]2O1 136920135 166101562 /nfs/dbraw/zinc/10/15/62/166101562.db2.gz POXWDMXOPRUPMY-PHDIDXHHSA-N 0 0 146.211 0.517 10 0 ACAERN C1CON=N1 5134298 166101727 /nfs/dbraw/zinc/10/17/27/166101727.db2.gz JKNSMBZZZFGYCB-UHFFFAOYSA-N 0 0 72.067 0.384 10 0 ACAERN C1COCO[C@H]2CC[N@@H+]2C1 39079145 166101902 /nfs/dbraw/zinc/10/19/02/166101902.db2.gz ACTSLHHOLWPCMA-ZETCQYMHSA-N 0 0 143.186 0.413 10 0 ACAERN C1CO[C@H]2CSC[C@@H]2O1 136920119 166102370 /nfs/dbraw/zinc/10/23/70/166102370.db2.gz POXWDMXOPRUPMY-WDSKDSINSA-N 0 0 146.211 0.517 10 0 ACAERN Cc1ccncc1[C@H](O)CO 132858269 343906254 /nfs/dbraw/zinc/90/62/54/343906254.db2.gz LWIHVGWUXTWURN-MRVPVSSYSA-N 0 0 153.181 0.416 10 0 ACAERN C1CO[C@H]2CSC[C@H]2O1 95933559 166102476 /nfs/dbraw/zinc/10/24/76/166102476.db2.gz POXWDMXOPRUPMY-OLQVQODUSA-N 0 0 146.211 0.517 10 0 ACAERN C1CO[C@H]2CCN2CO1 39077749 166102588 /nfs/dbraw/zinc/10/25/88/166102588.db2.gz JITGAWYCAXNYFP-LURJTMIESA-N 0 0 129.159 0.023 10 0 ACAERN C1C[C@@H](C2OCCO2)CO1 44229841 166103132 /nfs/dbraw/zinc/10/31/32/166103132.db2.gz RREYKMWWQAXEAH-ZCFIWIBFSA-N 0 0 144.170 0.396 10 0 ACAERN C1CS[C@H]2NCCS[C@@H]2N1 22862372 166103619 /nfs/dbraw/zinc/10/36/19/166103619.db2.gz AFORCCIAMVRZSC-OLQVQODUSA-N 0 0 176.310 0.311 10 0 ACAERN C1CS[C@H]2NCCS[C@H]2N1 22862375 166104120 /nfs/dbraw/zinc/10/41/20/166104120.db2.gz AFORCCIAMVRZSC-PHDIDXHHSA-N 0 0 176.310 0.311 10 0 ACAERN C1CSc2nnc(C3CC3)n2N1 36153529 166104297 /nfs/dbraw/zinc/10/42/97/166104297.db2.gz AADNKXIHDDDVGA-UHFFFAOYSA-N 0 0 182.252 0.805 10 0 ACAERN C1CS[C@@H]2NCCS[C@@H]2N1 22862378 166104703 /nfs/dbraw/zinc/10/47/03/166104703.db2.gz AFORCCIAMVRZSC-WDSKDSINSA-N 0 0 176.310 0.311 10 0 ACAERN C1C[C@H](C2OCCO2)CO1 44229845 166105432 /nfs/dbraw/zinc/10/54/32/166105432.db2.gz RREYKMWWQAXEAH-LURJTMIESA-N 0 0 144.170 0.396 10 0 ACAERN C1C[C@@H]2C[C@@H]2O1 88248274 166106699 /nfs/dbraw/zinc/10/66/99/166106699.db2.gz CGPYNUAPVFBCFD-UHNVWZDZSA-N 0 0 84.118 0.795 10 0 ACAERN C1C[C@@H]2N=NN=C2CN1 95761176 166106906 /nfs/dbraw/zinc/10/69/06/166106906.db2.gz MRAZSCOZYYYQQE-BYPYZUCNSA-N 0 0 124.147 0.170 10 0 ACAERN C1NCc2[nH]c(C3CC3)nc21 20649159 166108439 /nfs/dbraw/zinc/10/84/39/166108439.db2.gz KMVNXPWNUVXKIG-UHFFFAOYSA-N 0 0 149.197 0.890 10 0 ACAERN C1OCC12CSC2 66340074 166108628 /nfs/dbraw/zinc/10/86/28/166108628.db2.gz SNUILXWRUPARSS-UHFFFAOYSA-N 0 0 116.185 0.750 10 0 ACAERN C1Cc2nnsc2N1 82411314 166108692 /nfs/dbraw/zinc/10/86/92/166108692.db2.gz HICJHBYCBZYKBH-UHFFFAOYSA-N 0 0 127.172 0.506 10 0 ACAERN C1C[C@H]2C[C@H]2O1 88248270 166108950 /nfs/dbraw/zinc/10/89/50/166108950.db2.gz CGPYNUAPVFBCFD-CRCLSJGQSA-N 0 0 84.118 0.795 10 0 ACAERN C1NCc2snnc21 82411315 166109008 /nfs/dbraw/zinc/10/90/08/166109008.db2.gz OOCQQQPFFBATQV-UHFFFAOYSA-N 0 0 127.172 0.141 10 0 ACAERN C1Cn2nnnc2C2(C1)CC2 2541251 166109098 /nfs/dbraw/zinc/10/90/98/166109098.db2.gz JWKGETCVSHJUKE-UHFFFAOYSA-N 0 0 150.185 0.499 10 0 ACAERN C1Cc2snnc2CN1 82409979 166109730 /nfs/dbraw/zinc/10/97/30/166109730.db2.gz 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/nfs/dbraw/zinc/21/20/66/166212066.db2.gz FLIJMBLWCXFEOQ-RXMQYKEDSA-N 0 0 127.143 0.035 10 0 ACAERN C=COc1ccc(S(N)(=O)=O)cc1 39054581 166212090 /nfs/dbraw/zinc/21/20/90/166212090.db2.gz NOCKZGOHFBXONF-UHFFFAOYSA-N 0 0 199.231 0.856 10 0 ACAERN C=COCCCNC(=O)C=C 40800446 166212098 /nfs/dbraw/zinc/21/20/98/166212098.db2.gz CSJSKLGRPDBQHP-UHFFFAOYSA-N 0 0 155.197 0.839 10 0 ACAERN C=COC[C@@H]1CO[C@@H](C)O1 2473598 166212105 /nfs/dbraw/zinc/21/21/05/166212105.db2.gz YQWRDYZTGKCPQE-RNFRBKRXSA-N 0 0 144.170 0.908 10 0 ACAERN C=COCOC 34077648 166212115 /nfs/dbraw/zinc/21/21/15/166212115.db2.gz UVSNPDMUGCTOGJ-UHFFFAOYSA-N 0 0 88.106 0.750 10 0 ACAERN C=CS(=O)(=O)CCC(C)=O 13398380 166212156 /nfs/dbraw/zinc/21/21/56/166212156.db2.gz YKCAPWJWQQTXTB-UHFFFAOYSA-N 0 0 162.210 0.524 10 0 ACAERN C=COC[C@@H]1CO[C@H](C)O1 2473597 166212162 /nfs/dbraw/zinc/21/21/62/166212162.db2.gz YQWRDYZTGKCPQE-NKWVEPMBSA-N 0 0 144.170 0.908 10 0 ACAERN C=COC(=O)n1cc[nH]c1=O 39087838 166212169 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/nfs/dbraw/zinc/22/39/17/166223917.db2.gz LUJRIRBQVSBUCP-UHFFFAOYSA-N 0 0 136.154 0.851 10 0 ACAERN C=Cc1ncnn1CC 95080930 166224212 /nfs/dbraw/zinc/22/42/12/166224212.db2.gz QBJUWHBGTSAENR-UHFFFAOYSA-N 0 0 123.159 0.941 10 0 ACAERN C=Cn1cc(F)c(N)nc1=O 39059607 166224218 /nfs/dbraw/zinc/22/42/18/166224218.db2.gz FNUYCLUVWHIBNQ-UHFFFAOYSA-N 0 0 155.132 0.065 10 0 ACAERN C=Cn1ccnc1C(=O)C(=O)OCC 75865515 166224441 /nfs/dbraw/zinc/22/44/41/166224441.db2.gz DZVFSTNWMLASLA-UHFFFAOYSA-N 0 0 194.190 0.729 10 0 ACAERN C=Cc1nnc([C@H](N)[C@H](C)O)o1 83339950 166224521 /nfs/dbraw/zinc/22/45/21/166224521.db2.gz BHCFMDSSFDMFOF-UJURSFKZSA-N 0 0 169.184 0.093 10 0 ACAERN C=Cc1cncc(CO)c1CCO 13208881 166224524 /nfs/dbraw/zinc/22/45/24/166224524.db2.gz DNLMXRFMBPCFBP-UHFFFAOYSA-N 0 0 179.219 0.752 10 0 ACAERN C=Cn1cc(C(=O)OC)nn1 33835751 166224537 /nfs/dbraw/zinc/22/45/37/166224537.db2.gz ZHXAPFCXCQKEHN-UHFFFAOYSA-N 0 0 153.141 0.165 10 0 ACAERN C=Cc1ncc(CO)c(CO)c1O 167862474 166224545 /nfs/dbraw/zinc/22/45/45/166224545.db2.gz XONPRJCITMOUQY-UHFFFAOYSA-N 0 0 181.191 0.415 10 0 ACAERN C=Cc1nc(C(=O)OC)c[nH]1 39057597 166224566 /nfs/dbraw/zinc/22/45/66/166224566.db2.gz JQKHEKNIYYQMMR-UHFFFAOYSA-N 0 0 152.153 0.839 10 0 ACAERN C=Cc1ncn(C)c1C=O 19053558 166224572 /nfs/dbraw/zinc/22/45/72/166224572.db2.gz RDKGZHOLONZKJC-UHFFFAOYSA-N 0 0 136.154 0.876 10 0 ACAERN C=Cn1cc(/C=C\C(N)=O)c(C)n1 44278746 166224640 /nfs/dbraw/zinc/22/46/40/166224640.db2.gz XULWEIAFVNCGBR-PLNGDYQASA-N 0 0 177.207 0.791 10 0 ACAERN C=Cn1ccc(C(=O)OC)n1 27840586 166224661 /nfs/dbraw/zinc/22/46/61/166224661.db2.gz XVXJSYOPUXXPNE-UHFFFAOYSA-N 0 0 152.153 0.770 10 0 ACAERN C=Cn1cc(CN2CC(O)C2)cn1 307057817 166224665 /nfs/dbraw/zinc/22/46/65/166224665.db2.gz FARWQICUMUNMTP-UHFFFAOYSA-N 0 0 179.223 0.160 10 0 ACAERN C=Cc1cnc(N)c(N)c1 72231342 166224699 /nfs/dbraw/zinc/22/46/99/166224699.db2.gz SVCKZTXZIPRCHZ-UHFFFAOYSA-N 0 0 135.170 0.889 10 0 ACAERN C=Cc1nc(N)nc(C=C)n1 39048314 166224726 /nfs/dbraw/zinc/22/47/26/166224726.db2.gz ZCSUSPZTBMXRPP-UHFFFAOYSA-N 0 0 148.169 0.740 10 0 ACAERN C=Cn1ccnc1C(=O)OC 39057598 166224773 /nfs/dbraw/zinc/22/47/73/166224773.db2.gz DBIYWALXCZSWTP-UHFFFAOYSA-N 0 0 152.153 0.770 10 0 ACAERN C=CC1N=C(N)N(C)C1=O 38803690 166224787 /nfs/dbraw/zinc/22/47/87/166224787.db2.gz IQLGSGLKRHVUEO-UHFFFAOYSA-N 0 0 139.158 0.351 10 0 ACAERN C=Cc1noc(N)n1 45817141 166224789 /nfs/dbraw/zinc/22/47/89/166224789.db2.gz XOJUAZLHBRMGMQ-UHFFFAOYSA-N 0 0 111.104 0.295 10 0 ACAERN C=Cc1nnc(C2(N)CC2)o1 83339542 166224801 /nfs/dbraw/zinc/22/48/01/166224801.db2.gz TVYWGFRUQDMVJZ-UHFFFAOYSA-N 0 0 151.169 0.660 10 0 ACAERN C=Cc1nc(O)c(C)c(=O)o1 39059424 166224823 /nfs/dbraw/zinc/22/48/23/166224823.db2.gz RWDAGSCXZLWVRF-UHFFFAOYSA-N 0 0 153.137 0.692 10 0 ACAERN C=Cn1ccc(=O)cc1 39073531 166224840 /nfs/dbraw/zinc/22/48/40/166224840.db2.gz FQMOMNJVFAKQQC-UHFFFAOYSA-N 0 0 121.139 0.949 10 0 ACAERN C=Cc1cn[nH]c(=O)c1 90734992 166224894 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343916846 /nfs/dbraw/zinc/91/68/46/343916846.db2.gz QXDKNUOKCCBRBT-RNFRBKRXSA-N 0 0 173.212 0.180 10 0 ACAERN CC(=O)N(C)[C@H](C)C(N)=S 45146088 166251315 /nfs/dbraw/zinc/25/13/15/166251315.db2.gz WPHKWNABEDZHJZ-SCSAIBSYSA-N 0 0 160.242 0.139 10 0 ACAERN CC(=O)N(C(C)=O)c1ocnc1C 39125860 166251365 /nfs/dbraw/zinc/25/13/65/166251365.db2.gz HEKMRPZJJGILJF-UHFFFAOYSA-N 0 0 182.179 0.882 10 0 ACAERN CC(=O)N(C)c1cnoc1C 39112923 166251556 /nfs/dbraw/zinc/25/15/56/166251556.db2.gz QYNPVSBHPQCMSP-UHFFFAOYSA-N 0 0 154.169 0.966 10 0 ACAERN Cc1ccccc1[C@H]1NC(=N)NC1=O 133356942 343916849 /nfs/dbraw/zinc/91/68/49/343916849.db2.gz IMUNJWZBNNYMCH-MRVPVSSYSA-N 0 0 189.218 0.481 10 0 ACAERN CC(=O)Cn1nc(C)nc1C 41042365 166251694 /nfs/dbraw/zinc/25/16/94/166251694.db2.gz VCXVYCZZDRPFRN-UHFFFAOYSA-N 0 0 153.185 0.484 10 0 ACAERN CC(=O)N(C)CC(=O)N[C@H]1CC[C@H]1C 334412202 166251706 /nfs/dbraw/zinc/25/17/06/166251706.db2.gz NNXAOUMHWJJKQK-APPZFPTMSA-N 0 0 198.266 0.379 10 0 ACAERN 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CCNC1=N[C@@]2(CC[C@@H](C)C2)C(=O)N1 133575313 343922770 /nfs/dbraw/zinc/92/27/70/343922770.db2.gz RYJBKUZSMKNESV-GMSGAONNSA-N 0 0 195.266 0.641 10 0 ACAERN CC(=O)c1cc[nH]c(=O)c1C(C)=O 95773811 166323276 /nfs/dbraw/zinc/32/32/76/166323276.db2.gz USMQKOKARIHNKL-UHFFFAOYSA-N 0 0 179.175 0.780 10 0 ACAERN CC(=O)c1ccc(C(N)=O)c(O)c1 35565026 166323296 /nfs/dbraw/zinc/32/32/96/166323296.db2.gz OIYVXNNWKCWCPK-UHFFFAOYSA-N 0 0 179.175 0.694 10 0 ACAERN CC(=O)c1ccc(N)[nH]c1=O 95773831 166323704 /nfs/dbraw/zinc/32/37/04/166323704.db2.gz LCQUNSWSVWJETG-UHFFFAOYSA-N 0 0 152.153 0.160 10 0 ACAERN CC(=O)c1ccc(S(C)(=O)=O)o1 82326531 166324313 /nfs/dbraw/zinc/32/43/13/166324313.db2.gz YQVOIRPMBJSZEQ-UHFFFAOYSA-N 0 0 188.204 0.886 10 0 ACAERN CC(=O)c1ccc(CO)cc1N 39071685 166324535 /nfs/dbraw/zinc/32/45/35/166324535.db2.gz DBLAZIYMNJMYKW-UHFFFAOYSA-N 0 0 165.192 0.964 10 0 ACAERN CC(=O)c1ccc(O)c(N)c1O 29129622 166324802 /nfs/dbraw/zinc/32/48/02/166324802.db2.gz KPDYLYIPGFUWIA-UHFFFAOYSA-N 0 0 167.164 0.883 10 0 ACAERN CC(=O)c1ccc(OCCO)cc1O 2018184 166324969 /nfs/dbraw/zinc/32/49/69/166324969.db2.gz NUHWDRNFGDYOBG-UHFFFAOYSA-N 0 0 196.202 0.966 10 0 ACAERN CC(=O)c1ccc(NCC(N)=O)cc1 41205843 166325208 /nfs/dbraw/zinc/32/52/08/166325208.db2.gz BMTJZNPRUGZMPF-UHFFFAOYSA-N 0 0 192.218 0.786 10 0 ACAERN CC(=O)c1ccc(N)c(C=O)n1 95773413 166325344 /nfs/dbraw/zinc/32/53/44/166325344.db2.gz HXFMODUYNNHNDC-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN CC(=O)c1ccc(CC(N)=O)s1 40543948 166325657 /nfs/dbraw/zinc/32/56/57/166325657.db2.gz JTLSRWUDPKMGBA-UHFFFAOYSA-N 0 0 183.232 0.979 10 0 ACAERN CC(=O)c1ccc(ON)cc1O 39072119 166326059 /nfs/dbraw/zinc/32/60/59/166326059.db2.gz BWOGJCROIHEGFT-UHFFFAOYSA-N 0 0 167.164 0.847 10 0 ACAERN CCNC1=N[C@H](C(C)(C)C)C(=O)N1 133569068 343922781 /nfs/dbraw/zinc/92/27/81/343922781.db2.gz GSPCOIKYMQWNTJ-LURJTMIESA-N 0 0 183.255 0.496 10 0 ACAERN CC(=O)c1ccc(S(C)(=O)=O)[nH]1 82334324 166326293 /nfs/dbraw/zinc/32/62/93/166326293.db2.gz BALXIICQIKSXSO-UHFFFAOYSA-N 0 0 187.220 0.621 10 0 ACAERN CC(=O)c1cccc(C(N)=O)c1O 33364585 166326673 /nfs/dbraw/zinc/32/66/73/166326673.db2.gz KRVFRXXJCPDPFT-UHFFFAOYSA-N 0 0 179.175 0.694 10 0 ACAERN CC(=O)c1cccc(C(N)=O)n1 45796478 166326988 /nfs/dbraw/zinc/32/69/88/166326988.db2.gz VKJVUGMHRVDIBD-UHFFFAOYSA-N 0 0 164.164 0.383 10 0 ACAERN CC(=O)c1ccccc(=O)c1N 39071436 166327223 /nfs/dbraw/zinc/32/72/23/166327223.db2.gz FKQOBWYGTKUYGX-UHFFFAOYSA-N 0 0 163.176 0.832 10 0 ACAERN CC(=O)c1ccccc(N)c1=O 39071442 166327388 /nfs/dbraw/zinc/32/73/88/166327388.db2.gz TVFQZFRHKWGZBM-UHFFFAOYSA-N 0 0 163.176 0.832 10 0 ACAERN CC(=O)c1cccc(NCC(N)=O)c1 41205842 166327794 /nfs/dbraw/zinc/32/77/94/166327794.db2.gz HJJQLLNMOCVIRL-UHFFFAOYSA-N 0 0 192.218 0.786 10 0 ACAERN CC(=O)c1cccc(=O)n1C 39069582 166328344 /nfs/dbraw/zinc/32/83/44/166328344.db2.gz SAIFDMFFODFBCT-UHFFFAOYSA-N 0 0 151.165 0.588 10 0 ACAERN CC(=O)c1cccc([C@H]([NH3+])C(=O)[O-])c1 72191090 166328672 /nfs/dbraw/zinc/32/86/72/166328672.db2.gz HXAIDYKWQLLXOU-VIFPVBQESA-N 0 0 193.202 0.974 10 0 ACAERN CC(=O)c1cccn1CCO 39069929 166329235 /nfs/dbraw/zinc/32/92/35/166329235.db2.gz CUINWIWSBCDPMJ-UHFFFAOYSA-N 0 0 153.181 0.683 10 0 ACAERN CC(=O)c1cnc(N(C)C)cn1 39071717 166329399 /nfs/dbraw/zinc/32/93/99/166329399.db2.gz GRCSVLCHQJZLAK-UHFFFAOYSA-N 0 0 165.196 0.745 10 0 ACAERN CC(=O)c1cnc(N)n1C 82410541 166329418 /nfs/dbraw/zinc/32/94/18/166329418.db2.gz MZVRXWGTGSSEHK-UHFFFAOYSA-N 0 0 139.158 0.205 10 0 ACAERN CC(=O)c1cnc(N(C)C#N)nc1C 72467804 166329433 /nfs/dbraw/zinc/32/94/33/166329433.db2.gz ZVSHWDUSXBHXGO-UHFFFAOYSA-N 0 0 190.206 0.905 10 0 ACAERN CC(=O)c1cnc(N(C)C)nn1 39071972 166329503 /nfs/dbraw/zinc/32/95/03/166329503.db2.gz ZATZYDRBWFAFFX-UHFFFAOYSA-N 0 0 166.184 0.140 10 0 ACAERN CC(=O)c1ccn(CC(=O)N(C)C)n1 335227730 166329517 /nfs/dbraw/zinc/32/95/17/166329517.db2.gz CZDRSUYEVUTXBS-UHFFFAOYSA-N 0 0 195.222 0.174 10 0 ACAERN CC(=O)c1ccccc1[C@H]([NH3+])C(=O)[O-] 72191089 166329626 /nfs/dbraw/zinc/32/96/26/166329626.db2.gz GATODKOBRZQESR-VIFPVBQESA-N 0 0 193.202 0.974 10 0 ACAERN CC(=O)c1cnc(C=O)cc1N 95773487 166329673 /nfs/dbraw/zinc/32/96/73/166329673.db2.gz HOCDZJOOBKUSIZ-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN CCNC1=N[C@](C)(CC(C)C)C(=O)N1 133583095 343922801 /nfs/dbraw/zinc/92/28/01/343922801.db2.gz CAVRLBXTRWOLIW-SNVBAGLBSA-N 0 0 197.282 0.887 10 0 ACAERN CC(=O)c1cnc(N(C)C)n1C 82402565 166329764 /nfs/dbraw/zinc/32/97/64/166329764.db2.gz RIBPAIZMKUDCRB-UHFFFAOYSA-N 0 0 167.212 0.689 10 0 ACAERN CC(=O)c1cccnc1CO 39062063 166329828 /nfs/dbraw/zinc/32/98/28/166329828.db2.gz BJRQJZIUJRWGLC-UHFFFAOYSA-N 0 0 151.165 0.777 10 0 ACAERN CC(=O)c1ccnc(C=O)c1O 95773715 166329866 /nfs/dbraw/zinc/32/98/66/166329866.db2.gz XZXCSHPQVQNTJE-UHFFFAOYSA-N 0 0 165.148 0.802 10 0 ACAERN CC(=O)c1ccn(C)c1O 39068939 166329876 /nfs/dbraw/zinc/32/98/76/166329876.db2.gz CCJLWEBLLNXEIJ-UHFFFAOYSA-N 0 0 139.154 0.933 10 0 ACAERN CC(=O)c1cccoc1=O 39068847 166329913 /nfs/dbraw/zinc/32/99/13/166329913.db2.gz GHDWIOYZXHAFKH-UHFFFAOYSA-N 0 0 138.122 0.842 10 0 ACAERN CC(=O)c1cnc(C=O)cn1 39062014 166329957 /nfs/dbraw/zinc/32/99/57/166329957.db2.gz ZCKNFNITQJFHEY-UHFFFAOYSA-N 0 0 150.137 0.492 10 0 ACAERN CC(=O)c1ccnc(=S)[nH]1 39070065 166330204 /nfs/dbraw/zinc/33/02/04/166330204.db2.gz AEYPYFMQLZMLGX-UHFFFAOYSA-N 0 0 154.194 0.968 10 0 ACAERN CC(=O)c1cnc(N)cn1 39068765 166330210 /nfs/dbraw/zinc/33/02/10/166330210.db2.gz MORHQOJTDORATM-UHFFFAOYSA-N 0 0 137.142 0.261 10 0 ACAERN CC(=O)c1cn(C)c(=O)cc1C 39071790 166330247 /nfs/dbraw/zinc/33/02/47/166330247.db2.gz BVXWOTZNDPXAKN-UHFFFAOYSA-N 0 0 165.192 0.896 10 0 ACAERN CC(=O)c1cnc(N)c(N)c1 39069555 166330305 /nfs/dbraw/zinc/33/03/05/166330305.db2.gz GCLAYZPGADABAF-UHFFFAOYSA-N 0 0 151.169 0.449 10 0 ACAERN CC(=O)c1cn2nnnc2nc1C 568517 166330318 /nfs/dbraw/zinc/33/03/18/166330318.db2.gz IUTQICRQVIDYIL-UHFFFAOYSA-N 0 0 177.167 0.030 10 0 ACAERN CC(=O)c1cnc(C=O)c(N)c1 95773427 166330524 /nfs/dbraw/zinc/33/05/24/166330524.db2.gz OIWHVNHLJXZMTH-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN CC(=O)c1ccnc(N)c1O 95773713 166330538 /nfs/dbraw/zinc/33/05/38/166330538.db2.gz HUXFDSOJXWDHFA-UHFFFAOYSA-N 0 0 152.153 0.572 10 0 ACAERN CC(=O)c1cn(C)c(C=O)n1 39062218 166330596 /nfs/dbraw/zinc/33/05/96/166330596.db2.gz IXTLQBUVGYDEKW-UHFFFAOYSA-N 0 0 152.153 0.435 10 0 ACAERN CC(=O)c1ccn(S(C)(=O)=O)c1 77273562 166330641 /nfs/dbraw/zinc/33/06/41/166330641.db2.gz LMWOQDSJFVDNCX-UHFFFAOYSA-N 0 0 187.220 0.498 10 0 ACAERN CC(=O)c1cn(C)c(=O)s1 39070518 166330726 /nfs/dbraw/zinc/33/07/26/166330726.db2.gz DZTITEMLNKLFLN-UHFFFAOYSA-N 0 0 157.194 0.649 10 0 ACAERN CC(=O)c1cnc(N(C)C)o1 39070019 166330758 /nfs/dbraw/zinc/33/07/58/166330758.db2.gz OEXFWNNQMHXUOT-UHFFFAOYSA-N 0 0 154.169 0.943 10 0 ACAERN CC(=O)c1ccnc(N(C)C)n1 95764121 166330798 /nfs/dbraw/zinc/33/07/98/166330798.db2.gz ZNVLWGFDTJGTFX-UHFFFAOYSA-N 0 0 165.196 0.745 10 0 ACAERN CC(=O)c1cn2nc(C)nc2nc1C 72416305 166330862 /nfs/dbraw/zinc/33/08/62/166330862.db2.gz OKTYZGMMQZDVCR-UHFFFAOYSA-N 0 0 190.206 0.944 10 0 ACAERN CC(=O)c1cnc(N2CCOCC2)o1 82386053 166330901 /nfs/dbraw/zinc/33/09/01/166330901.db2.gz LPKINNBPJLTJTO-UHFFFAOYSA-N 0 0 196.206 0.714 10 0 ACAERN CC(=O)c1cccnc1S(C)(=O)=O 82383925 166330926 /nfs/dbraw/zinc/33/09/26/166330926.db2.gz ZEBBUIRCUCXJSZ-UHFFFAOYSA-N 0 0 199.231 0.688 10 0 ACAERN CC(=O)c1cn2ncnc2nc1C 72416304 166330939 /nfs/dbraw/zinc/33/09/39/166330939.db2.gz MHARBDLYFWPUCP-UHFFFAOYSA-N 0 0 176.179 0.635 10 0 ACAERN CC(=O)c1ccccc1NC(=O)CO 21953044 166330971 /nfs/dbraw/zinc/33/09/71/166330971.db2.gz NOLQDGBKAOEHCR-UHFFFAOYSA-N 0 0 193.202 0.820 10 0 ACAERN CC(=O)c1cnc(N)c(C=O)c1 95773396 166330988 /nfs/dbraw/zinc/33/09/88/166330988.db2.gz PLLWWXOEZONNHU-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN CC(=O)c1cnc(C)[nH]c1=O 83268223 166331043 /nfs/dbraw/zinc/33/10/43/166331043.db2.gz SGHFHCPGGLEPGA-UHFFFAOYSA-N 0 0 152.153 0.281 10 0 ACAERN CC(=O)c1cnc(C(C)=O)cn1 95931617 166331276 /nfs/dbraw/zinc/33/12/76/166331276.db2.gz KQKTVKWKCBHDEM-UHFFFAOYSA-N 0 0 164.164 0.882 10 0 ACAERN CC(=O)c1cnc(C)n1CCO 39072285 166331305 /nfs/dbraw/zinc/33/13/05/166331305.db2.gz IDUIUWUJEIPNLI-UHFFFAOYSA-N 0 0 168.196 0.386 10 0 ACAERN CC(=O)c1cnc(C)c(C(N)=O)c1 196171349 166331367 /nfs/dbraw/zinc/33/13/67/166331367.db2.gz LGNCGOUIJTYGJL-UHFFFAOYSA-N 0 0 178.191 0.692 10 0 ACAERN CC(=O)c1cnc(C)nn1 82410820 166331391 /nfs/dbraw/zinc/33/13/91/166331391.db2.gz OKMOUOIUAXWCDD-UHFFFAOYSA-N 0 0 137.142 0.383 10 0 ACAERN CC(=O)c1cccn1[N+](=O)[O-] 5167643 166331445 /nfs/dbraw/zinc/33/14/45/166331445.db2.gz IAWKNFOCXFSSLA-UHFFFAOYSA-N 0 0 154.125 0.731 10 0 ACAERN CC(=O)c1ccnc(N)c1N 95773447 166331448 /nfs/dbraw/zinc/33/14/48/166331448.db2.gz MRLLMIXUTSBBLS-UHFFFAOYSA-N 0 0 151.169 0.449 10 0 ACAERN CC(=O)c1nc(C=O)ccc1N 95773509 166331719 /nfs/dbraw/zinc/33/17/19/166331719.db2.gz POFTZCKWXOANQN-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN CC(=O)c1cnc2cncn2c1N 89210747 166331761 /nfs/dbraw/zinc/33/17/61/166331761.db2.gz ODDZBVGADTXQFW-UHFFFAOYSA-N 0 0 176.179 0.514 10 0 ACAERN CC(=O)c1nc2c(n1C)NCCC2 76133708 166331770 /nfs/dbraw/zinc/33/17/70/166331770.db2.gz RJDVUEUHIRBGNI-UHFFFAOYSA-N 0 0 179.223 0.981 10 0 ACAERN CC(=O)c1nc2cc(N)ccc2n1N 76042167 166331927 /nfs/dbraw/zinc/33/19/27/166331927.db2.gz YCESAHVMKPGQGM-UHFFFAOYSA-N 0 0 190.206 0.535 10 0 ACAERN CC(=O)c1cncc(C=O)c1N 95773356 166331940 /nfs/dbraw/zinc/33/19/40/166331940.db2.gz OUMMZXJPDZRVKV-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN Cn1ccnc1-c1nccc(N)n1 133580774 343922805 /nfs/dbraw/zinc/92/28/05/343922805.db2.gz SLCMFIIMUZIOPG-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(=O)c1cnn2[nH]c(=O)ccc12 95751958 166331988 /nfs/dbraw/zinc/33/19/88/166331988.db2.gz ACOQMBCUCSILLI-UHFFFAOYSA-N 0 0 177.163 0.638 10 0 ACAERN CC(=O)c1cnn2c1CCC2=O 82404382 166332075 /nfs/dbraw/zinc/33/20/75/166332075.db2.gz QAUBYKQLMJWDFV-UHFFFAOYSA-N 0 0 164.164 0.672 10 0 ACAERN CC(=O)c1cnc2c(N)ncn2c1N 89210773 166332254 /nfs/dbraw/zinc/33/22/54/166332254.db2.gz IGOMPWKGLILYRM-UHFFFAOYSA-N 0 0 191.194 0.096 10 0 ACAERN CC(=O)c1cnncn1 82411628 166332269 /nfs/dbraw/zinc/33/22/69/166332269.db2.gz PUJNDIFWWXTGJU-UHFFFAOYSA-N 0 0 123.115 0.074 10 0 ACAERN CC(=O)c1cncc(C)n1 2516014 166332299 /nfs/dbraw/zinc/33/22/99/166332299.db2.gz YVSDZDUKXQLFLV-UHFFFAOYSA-N 0 0 136.154 0.988 10 0 ACAERN CC(=O)c1c[nH]c2nc(C)nn2c1=O 49474075 166332357 /nfs/dbraw/zinc/33/23/57/166332357.db2.gz NQCQQECWYDWEDH-UHFFFAOYSA-N 0 0 192.178 0.341 10 0 ACAERN CC(=O)c1cncc(C(C)=O)n1 45796482 166332389 /nfs/dbraw/zinc/33/23/89/166332389.db2.gz HQKWPJGYSWKVST-UHFFFAOYSA-N 0 0 164.164 0.882 10 0 ACAERN CC(=O)c1nc2c([nH]1)CCCN2 76133703 166332400 /nfs/dbraw/zinc/33/24/00/166332400.db2.gz OJCBRZZACBVTRY-UHFFFAOYSA-N 0 0 165.196 0.970 10 0 ACAERN CC(=O)c1cncnn1 82411633 166332494 /nfs/dbraw/zinc/33/24/94/166332494.db2.gz AEJDRAKUSVWLKW-UHFFFAOYSA-N 0 0 123.115 0.074 10 0 ACAERN CC(=O)c1cnc2cncn2c1 89210704 166332586 /nfs/dbraw/zinc/33/25/86/166332586.db2.gz LGKNUMQYYBSTBX-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN CC(=O)c1cncc(C(N)=O)c1 139243201 166332643 /nfs/dbraw/zinc/33/26/43/166332643.db2.gz FDTURNAKIKDFJB-UHFFFAOYSA-N 0 0 164.164 0.383 10 0 ACAERN CC(=O)c1cncc(N)c1C=O 95769141 166332702 /nfs/dbraw/zinc/33/27/02/166332702.db2.gz IMDUSLFXNWBDOU-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN CC(=O)c1nc(C(N)=O)c(C)o1 206526430 166332748 /nfs/dbraw/zinc/33/27/48/166332748.db2.gz OTDFYKINZGEJDE-UHFFFAOYSA-N 0 0 168.152 0.285 10 0 ACAERN CC(=O)c1nc(C)c(=O)[nH]c1C 206096439 166333039 /nfs/dbraw/zinc/33/30/39/166333039.db2.gz FCSUYJVRNGBIPW-UHFFFAOYSA-N 0 0 166.180 0.589 10 0 ACAERN CC(=O)c1nc(C)no1 39068226 166333089 /nfs/dbraw/zinc/33/30/89/166333089.db2.gz PEFPRILZGQPHFW-UHFFFAOYSA-N 0 0 126.115 0.581 10 0 ACAERN CC(=O)c1cnon1 82411815 166333176 /nfs/dbraw/zinc/33/31/76/166333176.db2.gz FSXZGKZZCWOAJE-UHFFFAOYSA-N 0 0 112.088 0.272 10 0 ACAERN CC(=O)c1nc(N)ccc1O 95764063 166333194 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166333912 /nfs/dbraw/zinc/33/39/12/166333912.db2.gz HHACJZCVCHSMRC-UHFFFAOYSA-N 0 0 126.115 0.323 10 0 ACAERN CC(=O)c1cnc2c(c1)CC(=O)N2C 20775 166333956 /nfs/dbraw/zinc/33/39/56/166333956.db2.gz SQSVCKKCAGWRAX-UHFFFAOYSA-N 0 0 190.202 0.803 10 0 ACAERN CC(=O)c1cnnc(C)n1 39068786 166333972 /nfs/dbraw/zinc/33/39/72/166333972.db2.gz UJPXJGIEIYRBJC-UHFFFAOYSA-N 0 0 137.142 0.383 10 0 ACAERN CC(=O)c1cnc2cc(=O)[nH]n2c1C 20342913 166333977 /nfs/dbraw/zinc/33/39/77/166333977.db2.gz IOOJVDOHHCBKJE-UHFFFAOYSA-N 0 0 191.190 0.946 10 0 ACAERN CC(=O)c1nncnc1C 39068773 166334285 /nfs/dbraw/zinc/33/42/85/166334285.db2.gz DLVGQTLZGQIBFL-UHFFFAOYSA-N 0 0 137.142 0.383 10 0 ACAERN CC(=O)c1nccc(N)c1O 95773882 166334323 /nfs/dbraw/zinc/33/43/23/166334323.db2.gz KTMQHDSHZGQYGJ-UHFFFAOYSA-N 0 0 152.153 0.572 10 0 ACAERN CC(=O)c1ncc(CN(C)C)o1 82402177 166334367 /nfs/dbraw/zinc/33/43/67/166334367.db2.gz WMANPYHSXZYCCW-UHFFFAOYSA-N 0 0 168.196 0.939 10 0 ACAERN CC(=O)c1ncon1 39067089 166334379 /nfs/dbraw/zinc/33/43/79/166334379.db2.gz CWRFOBDJXDQKDS-UHFFFAOYSA-N 0 0 112.088 0.272 10 0 ACAERN CC(=O)c1ncc2c(=O)[nH]ccn12 75844440 166334430 /nfs/dbraw/zinc/33/44/30/166334430.db2.gz UKRLPGXJTMJUTP-UHFFFAOYSA-N 0 0 177.163 0.225 10 0 ACAERN CC(=O)c1nccnc1F 39069020 166334500 /nfs/dbraw/zinc/33/45/00/166334500.db2.gz QSZHGCUODSXMDM-UHFFFAOYSA-N 0 0 140.117 0.818 10 0 ACAERN CC(=O)c1nnc2c(C)cc(C)nn12 75844477 166334528 /nfs/dbraw/zinc/33/45/28/166334528.db2.gz VTNYQWDIHAPUPI-UHFFFAOYSA-N 0 0 190.206 0.944 10 0 ACAERN CC(=O)c1nnc(C(C)=O)o1 39070037 166334639 /nfs/dbraw/zinc/33/46/39/166334639.db2.gz UQIDGJCWUNCQQG-UHFFFAOYSA-N 0 0 154.125 0.475 10 0 ACAERN CC(=O)c1nnc(C)n1C 82837432 166334736 /nfs/dbraw/zinc/33/47/36/166334736.db2.gz WXBQQJQITIVMFV-UHFFFAOYSA-N 0 0 139.158 0.326 10 0 ACAERN CC(=O)c1nnc2c(C)ccnn12 75844480 166334748 /nfs/dbraw/zinc/33/47/48/166334748.db2.gz AGGQQOOHXTXXKJ-UHFFFAOYSA-N 0 0 176.179 0.635 10 0 ACAERN CC(=O)c1nnsc1N 82409519 166334781 /nfs/dbraw/zinc/33/47/81/166334781.db2.gz BJZWCMHKOZXXRX-UHFFFAOYSA-N 0 0 143.171 0.323 10 0 ACAERN CC(=O)c1nnc2nc(C)nn2c1C 72452862 166334836 /nfs/dbraw/zinc/33/48/36/166334836.db2.gz JJMRUBPZBDGRRY-UHFFFAOYSA-N 0 0 191.194 0.339 10 0 ACAERN CC(=O)c1nccnc1N(C)C 39071719 166334899 /nfs/dbraw/zinc/33/48/99/166334899.db2.gz XBEGPFIXGISWMT-UHFFFAOYSA-N 0 0 165.196 0.745 10 0 ACAERN CC(=O)c1nnc2ccc(C)nn12 75844481 166334923 /nfs/dbraw/zinc/33/49/23/166334923.db2.gz XTBPECGXPMFJAO-UHFFFAOYSA-N 0 0 176.179 0.635 10 0 ACAERN CC(=O)c1onc(C(=O)N(C)C)c1N 82385336 166334930 /nfs/dbraw/zinc/33/49/30/166334930.db2.gz BEYRKIIDZZAJNV-UHFFFAOYSA-N 0 0 197.194 0.161 10 0 ACAERN CC(=O)c1nccc(=O)[nH]1 39052211 166334960 /nfs/dbraw/zinc/33/49/60/166334960.db2.gz MNRXDAAOMHCXOU-UHFFFAOYSA-N 0 0 138.126 0.385 10 0 ACAERN CC(=O)c1ncc2cnccn12 75844414 166334974 /nfs/dbraw/zinc/33/49/74/166334974.db2.gz JAYRPBPQBZFZLL-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN CCNC1=N[C@@]2(CC[C@H](C)C2)C(=O)N1 133574915 343922819 /nfs/dbraw/zinc/92/28/19/343922819.db2.gz RYJBKUZSMKNESV-OIBJUYFYSA-N 0 0 195.266 0.641 10 0 ACAERN CC(=O)c1nnc2n(C)ccn12 75844498 166335002 /nfs/dbraw/zinc/33/50/02/166335002.db2.gz NDEGOYSCWWGTSX-UHFFFAOYSA-N 0 0 164.168 0.270 10 0 ACAERN CC(=O)c1nn2c(C)nnc2s1 96863317 166335005 /nfs/dbraw/zinc/33/50/05/166335005.db2.gz FYWUSVCBAYWAIM-UHFFFAOYSA-N 0 0 182.208 0.697 10 0 ACAERN CC(=O)c1nnnn1C(C)C 82407076 166335020 /nfs/dbraw/zinc/33/50/20/166335020.db2.gz GEXXYIGJNXLHES-UHFFFAOYSA-N 0 0 154.173 0.457 10 0 ACAERN CC(=O)c1nnc(C)o1 82835948 166335246 /nfs/dbraw/zinc/33/52/46/166335246.db2.gz JCRXSOIVLXSHTN-UHFFFAOYSA-N 0 0 126.115 0.581 10 0 ACAERN CC(=O)c1nnc(C)cc1C(N)=O 2125219 166335258 /nfs/dbraw/zinc/33/52/58/166335258.db2.gz SWKFJMWGMPHDIY-UHFFFAOYSA-N 0 0 179.179 0.087 10 0 ACAERN CC(=O)c1onc2cncnc12 82404710 166335357 /nfs/dbraw/zinc/33/53/57/166335357.db2.gz MYKNCXFVNSGQNG-UHFFFAOYSA-N 0 0 163.136 0.820 10 0 ACAERN CC(=O)c1ncsn1 39068333 166335378 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ODSVALCFYQVYCG-LURJTMIESA-N 0 0 175.228 0.038 10 0 ACAERN CC(C)(C)OC(=O)C1=C(O)CCN1 83276310 166371203 /nfs/dbraw/zinc/37/12/03/166371203.db2.gz JDLJDEAKHOTYIC-SSDOTTSWSA-N 0 0 185.223 0.259 10 0 ACAERN CC(C)(C)OC(=O)NCCCNN 19171672 166371254 /nfs/dbraw/zinc/37/12/54/166371254.db2.gz OJJMJXBCVOOBLZ-UHFFFAOYSA-N 0 0 189.259 0.365 10 0 ACAERN CC(C)(C)OC(=O)[C@]12C[C@H]1COC2=O 36459489 166371307 /nfs/dbraw/zinc/37/13/07/166371307.db2.gz FMBVDGFTHXLKLF-QUBYGPBYSA-N 0 0 198.218 0.891 10 0 ACAERN CC(C)(C)OC(=O)c1[nH]cnc1N 90624575 166371355 /nfs/dbraw/zinc/37/13/55/166371355.db2.gz CJNSSVVZPCVEAI-UHFFFAOYSA-N 0 0 183.211 0.947 10 0 ACAERN CC(C)(C)OC(=O)[C@@]12C[C@@H]1COC2=O 36459488 166371433 /nfs/dbraw/zinc/37/14/33/166371433.db2.gz FMBVDGFTHXLKLF-LDWIPMOCSA-N 0 0 198.218 0.891 10 0 ACAERN CC(C)(C)OC(=O)[C@@H]1CCCN1C=O 131073518 166371466 /nfs/dbraw/zinc/37/14/66/166371466.db2.gz VXNJWIKDSKNRMH-QMMMGPOBSA-N 0 0 199.250 0.949 10 0 ACAERN CC(C)(C)OC(=O)[C@@H](N)c1cn[nH]c1 90615789 166371499 /nfs/dbraw/zinc/37/14/99/166371499.db2.gz STRGMFWTAORPOU-ZETCQYMHSA-N 0 0 197.238 0.751 10 0 ACAERN CC(C)(C)OCC[C@](C)([NH3+])C(=O)[O-] 45474310 166372495 /nfs/dbraw/zinc/37/24/95/166372495.db2.gz BXGLLSGZNKCCAY-VIFPVBQESA-N 0 0 189.255 0.994 10 0 ACAERN CC(C)(C)OCC[C@@](C)([NH3+])C(N)=O 45474185 166372565 /nfs/dbraw/zinc/37/25/65/166372565.db2.gz CMXJRLBNERINGW-SECBINFHSA-N 0 0 188.271 0.394 10 0 ACAERN CC(C)(C)O[C@H]1CNC(=O)C1 39089404 166372620 /nfs/dbraw/zinc/37/26/20/166372620.db2.gz VMJJDPQSCOVAIM-ZCFIWIBFSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)(C)OC[C@@H]1C[NH+]=C(N)O1 90372310 166372665 /nfs/dbraw/zinc/37/26/65/166372665.db2.gz BRCBLOBOGXQBON-LURJTMIESA-N 0 0 172.228 0.515 10 0 ACAERN CC(C)(C)OC[C@](C)([NH3+])C(N)=O 45474110 166372948 /nfs/dbraw/zinc/37/29/48/166372948.db2.gz JYBIHEFFMAGLRK-QMMMGPOBSA-N 0 0 174.244 0.004 10 0 ACAERN CC(C)(C)OCC[C@@](C)([NH3+])C(=O)[O-] 45474311 166373186 /nfs/dbraw/zinc/37/31/86/166373186.db2.gz BXGLLSGZNKCCAY-SECBINFHSA-N 0 0 189.255 0.994 10 0 ACAERN CC(C)(C)OCCn1cc(C[NH3+])nn1 52629692 166373194 /nfs/dbraw/zinc/37/31/94/166373194.db2.gz CJNXTNUJFKOODQ-UHFFFAOYSA-N 0 0 198.270 0.552 10 0 ACAERN CC(C)(C)OCCC(N)=O 43639433 166373425 /nfs/dbraw/zinc/37/34/25/166373425.db2.gz ZJSNYJSSWTYQOZ-UHFFFAOYSA-N 0 0 145.202 0.677 10 0 ACAERN CC(C)(C)OC[C@@](C)([NH3+])C(=O)[O-] 45474313 166373467 /nfs/dbraw/zinc/37/34/67/166373467.db2.gz RNYSKJQIZOSVBP-MRVPVSSYSA-N 0 0 175.228 0.604 10 0 ACAERN CC(C)(C)ONC=O 39251724 166373588 /nfs/dbraw/zinc/37/35/88/166373588.db2.gz MVUFWOYGZNPKSO-UHFFFAOYSA-N 0 0 117.148 0.463 10 0 ACAERN CC(C)(C)OCC[C@](C)([NH3+])C(N)=O 45474184 166373592 /nfs/dbraw/zinc/37/35/92/166373592.db2.gz CMXJRLBNERINGW-VIFPVBQESA-N 0 0 188.271 0.394 10 0 ACAERN CC(C)(C)OC[C@H]1C[NH+]=C(N)O1 90372311 166373894 /nfs/dbraw/zinc/37/38/94/166373894.db2.gz BRCBLOBOGXQBON-ZCFIWIBFSA-N 0 0 172.228 0.515 10 0 ACAERN CC(C)(C)OC[C@@](C)([NH3+])C(N)=O 45474111 166374361 /nfs/dbraw/zinc/37/43/61/166374361.db2.gz JYBIHEFFMAGLRK-MRVPVSSYSA-N 0 0 174.244 0.004 10 0 ACAERN CC(C)(C)O[C@@H]1CNC(=O)C1 39089405 166374404 /nfs/dbraw/zinc/37/44/04/166374404.db2.gz VMJJDPQSCOVAIM-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)(C)S(=O)(=O)NO 77260712 166374844 /nfs/dbraw/zinc/37/48/44/166374844.db2.gz OCGHONYZMQWZSY-UHFFFAOYSA-N 0 0 153.203 0.094 10 0 ACAERN CC1(C)CCCC[C@@]12NC(=N)NC2=O 133441185 343918916 /nfs/dbraw/zinc/91/89/16/343918916.db2.gz WDFHAONTWYPJDB-JTQLQIEISA-N 0 0 195.266 0.770 10 0 ACAERN CC1(C)CCCC[C@]12NC(=N)NC2=O 133440979 343918947 /nfs/dbraw/zinc/91/89/47/343918947.db2.gz WDFHAONTWYPJDB-SNVBAGLBSA-N 0 0 195.266 0.770 10 0 ACAERN CC(C)(C)[C@@H](N)c1nnc(C=O)o1 83340786 166375899 /nfs/dbraw/zinc/37/58/99/166375899.db2.gz GIQUWGQFWJESBI-LURJTMIESA-N 0 0 183.211 0.928 10 0 ACAERN CC(C)(C)[C@@H]1C[N@H+](CCO)CCO1 306501678 166375904 /nfs/dbraw/zinc/37/59/04/166375904.db2.gz GXAKJDCZQDDKOL-VIFPVBQESA-N 0 0 187.283 0.726 10 0 ACAERN CC(C)(C)[C@@H](O)Cn1cccnc1=O 44182189 166376109 /nfs/dbraw/zinc/37/61/09/166376109.db2.gz XUMJNLMCZBSVIF-QMMMGPOBSA-N 0 0 196.250 0.650 10 0 ACAERN CC(C)(C)[C@@H](O)CCO 39191255 166376205 /nfs/dbraw/zinc/37/62/05/166376205.db2.gz NXRFQMYYYRHGMU-LURJTMIESA-N 0 0 132.203 0.776 10 0 ACAERN CC(C)(C)[C@@H]1COCC(=O)N1 95762244 166376509 /nfs/dbraw/zinc/37/65/09/166376509.db2.gz OVIYTRJLFBBCOX-LURJTMIESA-N 0 0 157.213 0.548 10 0 ACAERN CC(C)(C)[C@@H](O)Cn1cnnc1 306851508 166376518 /nfs/dbraw/zinc/37/65/18/166376518.db2.gz QQZMKYWCBHTDTP-ZETCQYMHSA-N 0 0 169.228 0.685 10 0 ACAERN CC(C)(C)[C@@H]([NH3+])c1n[nH]c(=O)[n-]1 42040582 166376966 /nfs/dbraw/zinc/37/69/66/166376966.db2.gz QEWPZMJSVYOYNZ-BYPYZUCNSA-N 0 0 170.216 0.144 10 0 ACAERN CC(C)(C)[C@@H](O)CN1CCOC1=O 44185581 166376983 /nfs/dbraw/zinc/37/69/83/166376983.db2.gz HRPAQPCMZTWFJY-ZETCQYMHSA-N 0 0 187.239 0.846 10 0 ACAERN CC(C)(C)[C@@H](N)c1nnc(CO)o1 83341043 166377151 /nfs/dbraw/zinc/37/71/51/166377151.db2.gz XWYLSFMTPOKWNA-LURJTMIESA-N 0 0 185.227 0.608 10 0 ACAERN CC(C)(C)[C@@H](O)Cn1cncn1 85792 166377445 /nfs/dbraw/zinc/37/74/45/166377445.db2.gz XTXIOQSXTHUASF-ZETCQYMHSA-N 0 0 169.228 0.685 10 0 ACAERN CC(C)(C)[C@H](O)CN1CCOC1=O 44185579 166378124 /nfs/dbraw/zinc/37/81/24/166378124.db2.gz HRPAQPCMZTWFJY-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN CC(C)(C)[C@H](O)Cn1cncn1 85789 166378426 /nfs/dbraw/zinc/37/84/26/166378426.db2.gz XTXIOQSXTHUASF-SSDOTTSWSA-N 0 0 169.228 0.685 10 0 ACAERN CC(C)(C)[C@@]1(CO)CO1 39648356 166379170 /nfs/dbraw/zinc/37/91/70/166379170.db2.gz FMBYRHUTUODDIU-SSDOTTSWSA-N 0 0 130.187 0.794 10 0 ACAERN CC(C)(C)[C@@](C)(O)C(N)=O 34419395 166379317 /nfs/dbraw/zinc/37/93/17/166379317.db2.gz OZEFUFLOKVLQSI-ZETCQYMHSA-N 0 0 145.202 0.269 10 0 ACAERN CC(C)(C)[C@H](O)CCO 39191253 166379372 /nfs/dbraw/zinc/37/93/72/166379372.db2.gz NXRFQMYYYRHGMU-ZCFIWIBFSA-N 0 0 132.203 0.776 10 0 ACAERN CC(C)(C)[C@@H]1OC(=O)CN1C=O 4072413 166379478 /nfs/dbraw/zinc/37/94/78/166379478.db2.gz AJTBIFVSVXOWHF-ZETCQYMHSA-N 0 0 171.196 0.374 10 0 ACAERN CC(C)(C)[C@H](O)Cn1cnnc1 306851507 166379491 /nfs/dbraw/zinc/37/94/91/166379491.db2.gz QQZMKYWCBHTDTP-SSDOTTSWSA-N 0 0 169.228 0.685 10 0 ACAERN CC(C)(C)[C@H](O)Cn1cccnc1=O 44182187 166379603 /nfs/dbraw/zinc/37/96/03/166379603.db2.gz XUMJNLMCZBSVIF-MRVPVSSYSA-N 0 0 196.250 0.650 10 0 ACAERN CC(C)(C)[S@@](=O)NC1COC1 45028274 166380509 /nfs/dbraw/zinc/38/05/09/166380509.db2.gz AOWTUVYKVSBKQL-NSHDSACASA-N 0 0 177.269 0.437 10 0 ACAERN CC(C)(C)[S@](=O)NC1COC1 45028275 166380948 /nfs/dbraw/zinc/38/09/48/166380948.db2.gz AOWTUVYKVSBKQL-LLVKDONJSA-N 0 0 177.269 0.437 10 0 ACAERN CC(C)(C)[C@](C)([NH3+])C(N)=O 38880130 166380961 /nfs/dbraw/zinc/38/09/61/166380961.db2.gz PAZAAUKLIHJNJP-SSDOTTSWSA-N 0 0 144.218 0.235 10 0 ACAERN CC(C)(C)[C@H]1C[NH+]=C(N)O1 34075472 166381200 /nfs/dbraw/zinc/38/12/00/166381200.db2.gz BUPOYFBEEGMBJU-RXMQYKEDSA-N 0 0 142.202 0.746 10 0 ACAERN CNC1=N[C@@]2(CCCC[C@H]2C)C(=O)N1 133482167 343920015 /nfs/dbraw/zinc/92/00/15/343920015.db2.gz AAPTZXSCLMHLKT-GMSGAONNSA-N 0 0 195.266 0.641 10 0 ACAERN CC(C)(C)[C@](C)(O)C(N)=O 34179331 166381614 /nfs/dbraw/zinc/38/16/14/166381614.db2.gz OZEFUFLOKVLQSI-SSDOTTSWSA-N 0 0 145.202 0.269 10 0 ACAERN CC(C)(C)[C@]1(CO)CO1 39648355 166381618 /nfs/dbraw/zinc/38/16/18/166381618.db2.gz FMBYRHUTUODDIU-ZETCQYMHSA-N 0 0 130.187 0.794 10 0 ACAERN CC(C)(C)[C@H]1COCC(=O)N1 95762245 166381927 /nfs/dbraw/zinc/38/19/27/166381927.db2.gz OVIYTRJLFBBCOX-ZCFIWIBFSA-N 0 0 157.213 0.548 10 0 ACAERN CC(C)(C)[C@H]1OC(=O)CN1C=O 4072411 166381989 /nfs/dbraw/zinc/38/19/89/166381989.db2.gz AJTBIFVSVXOWHF-SSDOTTSWSA-N 0 0 171.196 0.374 10 0 ACAERN CC(C)(C)c1cc(NC(=O)CO)on1 36757601 166383023 /nfs/dbraw/zinc/38/30/23/166383023.db2.gz QYMOEFKZENXOPB-UHFFFAOYSA-N 0 0 198.222 0.903 10 0 ACAERN CC(C)(C)c1c[n+]([O-])cnn1 169318582 166384038 /nfs/dbraw/zinc/38/40/38/166384038.db2.gz ZEUSBVOCRZODME-UHFFFAOYSA-N 0 0 153.185 0.408 10 0 ACAERN CC(C)(C)c1cc2c(=O)[nH]ncn2n1 405182 166384624 /nfs/dbraw/zinc/38/46/24/166384624.db2.gz CHKIZFMWZAMPPT-UHFFFAOYSA-N 0 0 192.222 0.715 10 0 ACAERN CC(C)(C)c1cc(=O)[nH]c(NN)n1 26511125 166384704 /nfs/dbraw/zinc/38/47/04/166384704.db2.gz FBSGWPKMZDNNLR-UHFFFAOYSA-N 0 0 182.227 0.353 10 0 ACAERN CC(=O)N[C@]1(C)CCCC[C@@H]1O 3851272 166283549 /nfs/dbraw/zinc/28/35/49/166283549.db2.gz JCJZYYMSYSBZSL-DTWKUNHWSA-N 0 0 171.240 0.816 10 0 ACAERN CC(=O)N[C@H]1Cc2cccnc2C1 90759541 166283640 /nfs/dbraw/zinc/28/36/40/166283640.db2.gz RDOOSVQDUDDDSM-VIFPVBQESA-N 0 0 176.219 0.685 10 0 ACAERN CC(C)(C)c1cnnn1CC(N)=S 62429596 166385392 /nfs/dbraw/zinc/38/53/92/166385392.db2.gz GBNYHVSYIOHYSR-UHFFFAOYSA-N 0 0 198.295 0.862 10 0 ACAERN CC(C)(C)c1n[nH]cc1C(N)=O 306639261 166386026 /nfs/dbraw/zinc/38/60/26/166386026.db2.gz CMYNMLNBPFJFIV-UHFFFAOYSA-N 0 0 167.212 0.806 10 0 ACAERN CC(C)(C)c1nc(O)nc(=O)o1 39140519 166386230 /nfs/dbraw/zinc/38/62/30/166386230.db2.gz REIMZWALIHEGBZ-UHFFFAOYSA-N 0 0 170.168 0.021 10 0 ACAERN CC(C)(C)c1cnnn1CCO 62429589 166387638 /nfs/dbraw/zinc/38/76/38/166387638.db2.gz IBQZLYRTEMIBLO-UHFFFAOYSA-N 0 0 169.228 0.568 10 0 ACAERN CC(C)(C)c1noc(CC(N)=O)n1 57340886 166388113 /nfs/dbraw/zinc/38/81/13/166388113.db2.gz IXAXXEATBFRRQA-UHFFFAOYSA-N 0 0 183.211 0.395 10 0 ACAERN CC(C)(C)c1ncnc(N)n1 84736783 166388295 /nfs/dbraw/zinc/38/82/95/166388295.db2.gz TWPBHKXORSEQMM-UHFFFAOYSA-N 0 0 152.201 0.751 10 0 ACAERN CC(C)(C)c1nnc(N)nn1 75540108 166388307 /nfs/dbraw/zinc/38/83/07/166388307.db2.gz GZVJELRWUGTDKZ-UHFFFAOYSA-N 0 0 153.189 0.146 10 0 ACAERN CC(C)(C)c1nccn1CC(N)=O 82735056 166388414 /nfs/dbraw/zinc/38/84/14/166388414.db2.gz MGBCOWMQFZMXMC-UHFFFAOYSA-N 0 0 181.239 0.666 10 0 ACAERN CC(C)(C)c1nnc([C@H](N)CO)o1 83341047 166388526 /nfs/dbraw/zinc/38/85/26/166388526.db2.gz BCSWWXKKFOSTKF-RXMQYKEDSA-N 0 0 185.227 0.359 10 0 ACAERN CC(C)(C)c1nncc(N)n1 77260667 166388759 /nfs/dbraw/zinc/38/87/59/166388759.db2.gz WCZWKKHVYZGUJI-UHFFFAOYSA-N 0 0 152.201 0.751 10 0 ACAERN CC(C)(C)c1ncc(C(N)=O)c(N)n1 76897989 166388860 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/nfs/dbraw/zinc/55/47/01/166554701.db2.gz ZJRGHDDAJDBOQP-UHFFFAOYSA-N 0 0 169.184 0.557 10 0 ACAERN CC(C)OC(=O)N1CCC[C@H]1CO 44240471 166554929 /nfs/dbraw/zinc/55/49/29/166554929.db2.gz HUYDJAMFILUQNL-QMMMGPOBSA-N 0 0 187.239 0.988 10 0 ACAERN CC(C)OC(=O)N[C@@H](C)C(N)=S 44240139 166555024 /nfs/dbraw/zinc/55/50/24/166555024.db2.gz LWXKMCVZTTUFNS-YFKPBYRVSA-N 0 0 190.268 0.796 10 0 ACAERN CC(C)OC(=O)[C@@H]1O[C@@H]1C 39087501 166555303 /nfs/dbraw/zinc/55/53/03/166555303.db2.gz PWNWKHJXYOLVTK-PHDIDXHHSA-N 0 0 144.170 0.725 10 0 ACAERN CC(C)OC(=O)NCCCO 44240358 166555362 /nfs/dbraw/zinc/55/53/62/166555362.db2.gz YSAWVEJNJBHBEM-UHFFFAOYSA-N 0 0 161.201 0.503 10 0 ACAERN CC(C)OC(=O)[C@@H]1CNC(=O)C1 112734612 166555498 /nfs/dbraw/zinc/55/54/98/166555498.db2.gz REKCLFVVTYWBOX-LURJTMIESA-N 0 0 171.196 0.074 10 0 ACAERN CC(C)OCCOC(N)=O 1843707 166557152 /nfs/dbraw/zinc/55/71/52/166557152.db2.gz WFGYALSKIQVJKA-UHFFFAOYSA-N 0 0 147.174 0.507 10 0 ACAERN CC(C)OCC[C@@](C)([NH3+])C(=O)[O-] 45502337 166557820 /nfs/dbraw/zinc/55/78/20/166557820.db2.gz XWNBKXJQHNRQBM-MRVPVSSYSA-N 0 0 175.228 0.604 10 0 ACAERN CC(C)OCCC[C@@](C)([NH3+])C(=O)[O-] 45501964 166557832 /nfs/dbraw/zinc/55/78/32/166557832.db2.gz ZIMQHBQOWGUZKO-SECBINFHSA-N 0 0 189.255 0.994 10 0 ACAERN CC(C)OCCCN1CCNC1=O 229009133 166558127 /nfs/dbraw/zinc/55/81/27/166558127.db2.gz RXDXZSPKPIUQRS-UHFFFAOYSA-N 0 0 186.255 0.827 10 0 ACAERN CC(C)Oc1cc(C(N)=O)on1 21989553 166560493 /nfs/dbraw/zinc/56/04/93/166560493.db2.gz MYMRKKNLYPVCPR-UHFFFAOYSA-N 0 0 170.168 0.561 10 0 ACAERN CC(C)Oc1cc(=O)[nH]c(N)n1 58825221 166561050 /nfs/dbraw/zinc/56/10/50/166561050.db2.gz GDZOQZYMVDNHNA-UHFFFAOYSA-N 0 0 169.184 0.139 10 0 ACAERN CC(C)Oc1nc(N)nc(Cl)n1 61538409 166562881 /nfs/dbraw/zinc/56/28/81/166562881.db2.gz XTMCULMFGMWVID-UHFFFAOYSA-N 0 0 188.618 0.894 10 0 ACAERN CC(C)Oc1ccnc(NCCO)n1 58825563 166563266 /nfs/dbraw/zinc/56/32/66/166563266.db2.gz WKGACLFCENQETP-UHFFFAOYSA-N 0 0 197.238 0.668 10 0 ACAERN CC(C)SCC[C@H]([NH3+])C(=O)[O-] 13537753 166564678 /nfs/dbraw/zinc/56/46/78/166564678.db2.gz SBWCYBXCDWRCTJ-LURJTMIESA-N 0 0 177.269 0.930 10 0 ACAERN CC(C)SC[C@](C)([NH3+])C(=O)[O-] 45594488 166566048 /nfs/dbraw/zinc/56/60/48/166566048.db2.gz ZRBBFADVPJQXFF-ZETCQYMHSA-N 0 0 177.269 0.930 10 0 ACAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C1 61710726 166567907 /nfs/dbraw/zinc/56/79/07/166567907.db2.gz FEQBEYZAXNRQKM-YUMQZZPRSA-N 0 0 187.239 0.162 10 0 ACAERN CC(C)[C@@H](C)N1C(=O)C=CC1=O 20523528 166568259 /nfs/dbraw/zinc/56/82/59/166568259.db2.gz INLLIJKETJVZNN-SSDOTTSWSA-N 0 0 167.208 0.956 10 0 ACAERN CC(C)(C)NC1=N[C@@H](C2CC2)C(=O)N1 133748208 343926126 /nfs/dbraw/zinc/92/61/26/343926126.db2.gz ZBOIGEAPZFHIMV-ZETCQYMHSA-N 0 0 195.266 0.639 10 0 ACAERN CC(C)[C@@H](C(N)=O)N1CCCC1=O 13559020 166570492 /nfs/dbraw/zinc/57/04/92/166570492.db2.gz GWVUNSZJQQHRRB-QMMMGPOBSA-N 0 0 184.239 0.119 10 0 ACAERN CC(C)[C@@H](C)NC(=O)c1c[nH]nc1N 34976316 166571232 /nfs/dbraw/zinc/57/12/32/166571232.db2.gz 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44386848 166575490 /nfs/dbraw/zinc/57/54/90/166575490.db2.gz ILJFLRARYCRNJU-MRVPVSSYSA-N 0 0 188.271 0.247 10 0 ACAERN CC(C)[C@@H](CO)[C@H](C)O 39221918 166579138 /nfs/dbraw/zinc/57/91/38/166579138.db2.gz KWMHZRGWEGBCTJ-NKWVEPMBSA-N 0 0 132.203 0.632 10 0 ACAERN CC(C)[C@@H]([NH2+]CCN(C)C)C(=O)[O-] 35390876 166580311 /nfs/dbraw/zinc/58/03/11/166580311.db2.gz VLTBSBHKJCTNCN-MRVPVSSYSA-N 0 0 188.271 0.247 10 0 ACAERN CC(C)[C@@H](O)CC(=O)N1CCCO1 308272203 166582000 /nfs/dbraw/zinc/58/20/00/166582000.db2.gz SKZAHSNTCDLSRA-QMMMGPOBSA-N 0 0 187.239 0.557 10 0 ACAERN CC(C)[C@@H](O)C(=O)N1CCCO1 306506922 166582002 /nfs/dbraw/zinc/58/20/02/166582002.db2.gz WKDUQPBWOPWIAH-SSDOTTSWSA-N 0 0 173.212 0.167 10 0 ACAERN CC(C)[C@@H]1C=C(CO)C(=O)O1 36436827 166583400 /nfs/dbraw/zinc/58/34/00/166583400.db2.gz YRWOKSYYBBZNFR-ZETCQYMHSA-N 0 0 156.181 0.487 10 0 ACAERN CC(C)[C@H]1N=C(NC(C)(C)C)NC1=O 133757150 343926134 /nfs/dbraw/zinc/92/61/34/343926134.db2.gz CNGSPVOHMQQTEJ-SSDOTTSWSA-N 0 0 197.282 0.885 10 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/nfs/dbraw/zinc/59/35/72/166593572.db2.gz YERALMNRPJTTGO-WDSKDSINSA-N 0 0 172.180 0.500 10 0 ACAERN CC(C)[C@@]12C[C@@H]1C(=O)[C@H](O)C2 39103265 166597196 /nfs/dbraw/zinc/59/71/96/166597196.db2.gz MCTKFUGBOVFPGU-BHNWBGBOSA-N 0 0 154.209 0.982 10 0 ACAERN CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)[C@@H]2O 17022446 166598376 /nfs/dbraw/zinc/59/83/76/166598376.db2.gz WPCLDPUSTLKRAC-AXTSPUMRSA-N 0 0 186.251 0.686 10 0 biogenic ACAERN CC(C)[C@H](C(N)=O)N1CCCC1=O 27632942 166598468 /nfs/dbraw/zinc/59/84/68/166598468.db2.gz GWVUNSZJQQHRRB-MRVPVSSYSA-N 0 0 184.239 0.119 10 0 ACAERN CC(C)[C@H](C)NC(=O)[C@H]1CNC(=O)C1 110343625 166599224 /nfs/dbraw/zinc/59/92/24/166599224.db2.gz QODYIRKRRARVGZ-JGVFFNPUSA-N 0 0 198.266 0.283 10 0 ACAERN CC(C)[C@H](C)NC(=O)c1nonc1N 49834504 166599337 /nfs/dbraw/zinc/59/93/37/166599337.db2.gz NNXBEEQTOBVEEQ-YFKPBYRVSA-N 0 0 198.226 0.426 10 0 ACAERN C[C@H](Cn1c(=O)[nH][nH]c1=S)C1CC1 133763732 343926169 /nfs/dbraw/zinc/92/61/69/343926169.db2.gz AKGYPWNFCWMLKG-RXMQYKEDSA-N 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/nfs/dbraw/zinc/10/89/85/167108985.db2.gz YXVMBTGGJAZHLV-UHFFFAOYSA-N 0 0 167.212 0.613 10 0 ACAERN CCCc1nc(C(=O)NC)co1 306464365 167109120 /nfs/dbraw/zinc/10/91/20/167109120.db2.gz IFGYGIRCODJDQR-UHFFFAOYSA-N 0 0 168.196 0.987 10 0 ACAERN CCCc1[nH]c(N)[nH+]c1C(=O)[O-] 77263257 167109197 /nfs/dbraw/zinc/10/91/97/167109197.db2.gz XBMUTVSKSZKFRU-UHFFFAOYSA-N 0 0 169.184 0.643 10 0 ACAERN CCCc1nc(N)c2[nH]cnc2n1 38973441 167109237 /nfs/dbraw/zinc/10/92/37/167109237.db2.gz USCCECGPGBGFOM-UHFFFAOYSA-N 0 0 177.211 0.888 10 0 ACAERN CCCc1nc(C)c2cnc(N)nn12 75580210 167109280 /nfs/dbraw/zinc/10/92/80/167109280.db2.gz XPCLIJAOGOMAAU-UHFFFAOYSA-N 0 0 191.238 0.967 10 0 ACAERN CCCc1nc(N)nc(OC)n1 3642607 167109432 /nfs/dbraw/zinc/10/94/32/167109432.db2.gz SWXAQMFYWSHBDI-UHFFFAOYSA-N 0 0 168.200 0.415 10 0 ACAERN CCCc1nc(C)cn(C#N)c1=O 39114073 167109570 /nfs/dbraw/zinc/10/95/70/167109570.db2.gz KWFXFGHFLSMZDJ-UHFFFAOYSA-N 0 0 177.207 0.833 10 0 ACAERN CCCc1[nH]nnc1N 39280732 167109640 /nfs/dbraw/zinc/10/96/40/167109640.db2.gz KEVZOCJDYKDJPM-UHFFFAOYSA-N 0 0 126.163 0.339 10 0 ACAERN CCCc1nc(N)n(C)n1 54404669 167109701 /nfs/dbraw/zinc/10/97/01/167109701.db2.gz ATZZADHOWBQCPR-UHFFFAOYSA-N 0 0 140.190 0.350 10 0 ACAERN CCCc1nc(N)n(CC)n1 54404708 167110128 /nfs/dbraw/zinc/11/01/28/167110128.db2.gz GMCVNYVXGTYMMO-UHFFFAOYSA-N 0 0 154.217 0.833 10 0 ACAERN O=C1NCC[C@H]1Cc1cncs1 133847142 343928295 /nfs/dbraw/zinc/92/82/95/343928295.db2.gz YJVABTCMCYIZLJ-LURJTMIESA-N 0 0 182.248 0.822 10 0 ACAERN CCCc1nc(O)c(C)c(=O)[nH]1 35287831 167110335 /nfs/dbraw/zinc/11/03/35/167110335.db2.gz WPERWUCGGASGHD-UHFFFAOYSA-N 0 0 168.196 0.736 10 0 ACAERN CCCc1nc(COC)cc(=O)[nH]1 51700057 167110420 /nfs/dbraw/zinc/11/04/20/167110420.db2.gz BSSZRWVRAPYUIU-UHFFFAOYSA-N 0 0 182.223 0.869 10 0 ACAERN CCCc1nc(N)cc(=O)[nH]1 37507693 167110491 /nfs/dbraw/zinc/11/04/91/167110491.db2.gz VTNZGACAMMAPPI-UHFFFAOYSA-N 0 0 153.185 0.305 10 0 ACAERN CCCc1nc(O)c(CC)c(=O)[nH]1 35287832 167110498 /nfs/dbraw/zinc/11/04/98/167110498.db2.gz SVVQREIRVVSBHB-UHFFFAOYSA-N 0 0 182.223 0.990 10 0 ACAERN CCCc1nc(O)cc(=O)[nH]1 39204815 167110527 /nfs/dbraw/zinc/11/05/27/167110527.db2.gz DCQLRSMJZLGVJJ-UHFFFAOYSA-N 0 0 154.169 0.428 10 0 ACAERN CCCc1nc(C)c(N)n1N 52839302 167110572 /nfs/dbraw/zinc/11/05/72/167110572.db2.gz RJNHCEVORPULSX-UHFFFAOYSA-N 0 0 154.217 0.440 10 0 ACAERN CCCc1nc(C)cn2c(N)nnc12 205346687 167110590 /nfs/dbraw/zinc/11/05/90/167110590.db2.gz WFPKROAQWOOZSZ-UHFFFAOYSA-N 0 0 191.238 0.967 10 0 ACAERN CCCc1nc(C)c(CCO)c(=O)[nH]1 58056965 167110771 /nfs/dbraw/zinc/11/07/71/167110771.db2.gz BLUCLWHZXHJBGC-UHFFFAOYSA-N 0 0 196.250 0.566 10 0 ACAERN CCCc1nc(C)c2c(=O)[nH]cnn12 35962405 167110788 /nfs/dbraw/zinc/11/07/88/167110788.db2.gz ASZVYAJZNKHJTE-UHFFFAOYSA-N 0 0 192.222 0.679 10 0 ACAERN CCCc1nc(N)c(C(N)=O)[nH]1 17430439 167110943 /nfs/dbraw/zinc/11/09/43/167110943.db2.gz AAFMSFJJKBSUQI-UHFFFAOYSA-N 0 0 168.200 0.043 10 0 ACAERN CCCc1nc(N)nc(NC(C)=O)n1 5561386 167111274 /nfs/dbraw/zinc/11/12/74/167111274.db2.gz KSNQSOHZOMZZOE-UHFFFAOYSA-N 0 0 195.226 0.365 10 0 ACAERN CCCc1nc(CC)c(N)n1N 52839303 167111496 /nfs/dbraw/zinc/11/14/96/167111496.db2.gz SEMKTZHQTFUXEM-UHFFFAOYSA-N 0 0 168.244 0.694 10 0 ACAERN CCCc1nc(CC)n(N)c1N 52838623 167111505 /nfs/dbraw/zinc/11/15/05/167111505.db2.gz BBMLVOOGCAPEKK-UHFFFAOYSA-N 0 0 168.244 0.694 10 0 ACAERN CCCc1nc(NC)nc(NC)n1 2013050 167111674 /nfs/dbraw/zinc/11/16/74/167111674.db2.gz ASHHELFJQZQGBP-UHFFFAOYSA-N 0 0 181.243 0.908 10 0 ACAERN O=C1CC[C@@H](C[C@H]2CCOC2)N1 134321055 343939190 /nfs/dbraw/zinc/93/91/90/343939190.db2.gz IMPRWKANSNBLHO-SFYZADRCSA-N 0 0 169.224 0.692 10 0 ACAERN CCCc1nc2nc(C)cc(N)n2n1 36138784 167112019 /nfs/dbraw/zinc/11/20/19/167112019.db2.gz HJSIYZSUXXSUAD-UHFFFAOYSA-N 0 0 191.238 0.967 10 0 ACAERN Cn1ccc(C[C@@H]2CCC(=O)N2)c1 134320166 343939191 /nfs/dbraw/zinc/93/91/91/343939191.db2.gz BCVMLRVSQMYPHT-VIFPVBQESA-N 0 0 178.235 0.846 10 0 ACAERN CCCc1nc2[nH]ncc2c(=O)[nH]1 26569699 167112226 /nfs/dbraw/zinc/11/22/26/167112226.db2.gz WJAMSGLYNDIKLO-UHFFFAOYSA-N 0 0 178.195 0.599 10 0 ACAERN CCCc1nc[nH]c1CO 34087374 167112350 /nfs/dbraw/zinc/11/23/50/167112350.db2.gz ZSPTXAASNTYGGX-UHFFFAOYSA-N 0 0 140.186 0.855 10 0 ACAERN CCCc1nc2ncc(N)cn2n1 33464647 167112554 /nfs/dbraw/zinc/11/25/54/167112554.db2.gz LQHBGKFSCXUVDL-UHFFFAOYSA-N 0 0 177.211 0.659 10 0 ACAERN CCCc1nc2c(N)ncnc2n1C 75580203 167112686 /nfs/dbraw/zinc/11/26/86/167112686.db2.gz GUSINBDMEQJYEW-UHFFFAOYSA-N 0 0 191.238 0.898 10 0 ACAERN CCCc1nc2c(=O)[nH]c(=O)[nH]c2[nH]1 39202742 167113634 /nfs/dbraw/zinc/11/36/34/167113634.db2.gz DEDHQVXKYCLMFM-UHFFFAOYSA-N 0 0 194.194 0.304 10 0 ACAERN CCCc1nnc2n1CCNC2 53709575 167114122 /nfs/dbraw/zinc/11/41/22/167114122.db2.gz DUYNEAUHFIYDPB-UHFFFAOYSA-N 0 0 166.228 0.334 10 0 ACAERN CCCc1noc(-c2c[nH]nc2N)n1 36915780 167114281 /nfs/dbraw/zinc/11/42/81/167114281.db2.gz NQOPMEGRAMIDPJ-UHFFFAOYSA-N 0 0 193.210 0.994 10 0 ACAERN CCCc1noc([C@@H](N)[C@H](C)O)n1 36915743 167114284 /nfs/dbraw/zinc/11/42/84/167114284.db2.gz PNGYYSJMVZKLIP-FSPLSTOPSA-N 0 0 185.227 0.403 10 0 ACAERN O=C1CC[C@H](C[C@@H]2CCOC2)N1 134321033 343939200 /nfs/dbraw/zinc/93/92/00/343939200.db2.gz IMPRWKANSNBLHO-JGVFFNPUSA-N 0 0 169.224 0.692 10 0 ACAERN CCCc1nncc(N)n1 77260200 167114313 /nfs/dbraw/zinc/11/43/13/167114313.db2.gz PWARLMILZBLDPN-UHFFFAOYSA-N 0 0 138.174 0.406 10 0 ACAERN CCCc1noc([C@@H](N)CCO)n1 40710779 167114352 /nfs/dbraw/zinc/11/43/52/167114352.db2.gz IVPBQBGZUVOUDG-LURJTMIESA-N 0 0 185.227 0.404 10 0 ACAERN CCCc1noc(N)n1 52708783 167114354 /nfs/dbraw/zinc/11/43/54/167114354.db2.gz ABKCLDKWJYGEKU-UHFFFAOYSA-N 0 0 127.147 0.604 10 0 ACAERN CCCc1nnc2n1NCCS2 36153526 167114360 /nfs/dbraw/zinc/11/43/60/167114360.db2.gz NEEOYZFPGQIZNO-UHFFFAOYSA-N 0 0 184.268 0.880 10 0 ACAERN CCCc1noc([C@@H](N)CO)n1 36915757 167114423 /nfs/dbraw/zinc/11/44/23/167114423.db2.gz UTPSEOPBAIRBQO-YFKPBYRVSA-N 0 0 171.200 0.014 10 0 ACAERN CCCc1nsc(NC(N)=O)n1 306288119 167114449 /nfs/dbraw/zinc/11/44/49/167114449.db2.gz LXPKDDRVAIUPMV-UHFFFAOYSA-N 0 0 186.240 0.981 10 0 ACAERN CCCn1c(=O)c(N)c(CC)n1C 40927372 167114459 /nfs/dbraw/zinc/11/44/59/167114459.db2.gz JJCGBHRFNQVMST-UHFFFAOYSA-N 0 0 183.255 0.741 10 0 ACAERN CCCn1[nH]c(=O)cc1N 40927452 167114778 /nfs/dbraw/zinc/11/47/78/167114778.db2.gz NSFYXARCERYULK-UHFFFAOYSA-N 0 0 141.174 0.169 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCCN(C)C1 134320895 343939203 /nfs/dbraw/zinc/93/92/03/343939203.db2.gz SZBPNXSXDUVTBJ-VIFPVBQESA-N 0 0 186.255 0.145 10 0 ACAERN CCCc1noc(-c2n[nH]c(N)n2)n1 55169936 167114850 /nfs/dbraw/zinc/11/48/50/167114850.db2.gz MIYREMRXRAMXJQ-UHFFFAOYSA-N 0 0 194.198 0.389 10 0 ACAERN CCCc1noc(CC(N)=O)n1 57340911 167114925 /nfs/dbraw/zinc/11/49/25/167114925.db2.gz NKCNJHPEPPHUJH-UHFFFAOYSA-N 0 0 169.184 0.050 10 0 ACAERN CCCc1noc([C@@H](N)[C@@H](C)O)n1 36915741 167115023 /nfs/dbraw/zinc/11/50/23/167115023.db2.gz PNGYYSJMVZKLIP-VDTYLAMSSA-N 0 0 185.227 0.403 10 0 ACAERN CCCc1nnc2n1CCN[C@H]2C 53710402 167115035 /nfs/dbraw/zinc/11/50/35/167115035.db2.gz NKIMDTYCEAYMET-ZETCQYMHSA-N 0 0 180.255 0.895 10 0 ACAERN CCCc1noc(CN)n1 35224594 167115119 /nfs/dbraw/zinc/11/51/19/167115119.db2.gz INYLUACUWJIVGL-UHFFFAOYSA-N 0 0 141.174 0.481 10 0 ACAERN O=C1CC[C@H](Cc2cccnc2)N1 134320536 343939206 /nfs/dbraw/zinc/93/92/06/343939206.db2.gz JPCKGBUREPAFKB-SECBINFHSA-N 0 0 176.219 0.903 10 0 ACAERN CCCn1c(C)c(N)c(=O)n1CC 41043693 167115362 /nfs/dbraw/zinc/11/53/62/167115362.db2.gz URFCDFDTDZHUQV-UHFFFAOYSA-N 0 0 183.255 0.970 10 0 ACAERN CCCn1c(=O)[nH]c2cc[nH]c2c1=O 12405586 167115499 /nfs/dbraw/zinc/11/54/99/167115499.db2.gz GGZLRERBMNCFJH-UHFFFAOYSA-N 0 0 193.206 0.428 10 0 ACAERN CCCc1noc(-c2nonc2N)n1 55163589 167115604 /nfs/dbraw/zinc/11/56/04/167115604.db2.gz USEFVLRIUUWISY-UHFFFAOYSA-N 0 0 195.182 0.654 10 0 ACAERN CCCc1noc(CC(N)=S)n1 57353701 167115659 /nfs/dbraw/zinc/11/56/59/167115659.db2.gz RBNVBBMOYIDJJK-UHFFFAOYSA-N 0 0 185.252 0.851 10 0 ACAERN CCCn1c(=O)c(N)c(C)n1C 40927366 167115744 /nfs/dbraw/zinc/11/57/44/167115744.db2.gz OMWOBNGDUPYRAA-UHFFFAOYSA-N 0 0 169.228 0.487 10 0 ACAERN CCCc1noc(CCC(N)=O)n1 37390016 167115750 /nfs/dbraw/zinc/11/57/50/167115750.db2.gz BWCSDDVMXGTYKA-UHFFFAOYSA-N 0 0 183.211 0.440 10 0 ACAERN CCCn1c(=O)c(N)c(COC)n1C 51698798 167115827 /nfs/dbraw/zinc/11/58/27/167115827.db2.gz FZMXRCAUDUBYLY-UHFFFAOYSA-N 0 0 199.254 0.325 10 0 ACAERN CCCc1noc(CO)n1 36757703 167115932 /nfs/dbraw/zinc/11/59/32/167115932.db2.gz KYGUWOUTVPUWDL-UHFFFAOYSA-N 0 0 142.158 0.514 10 0 ACAERN CCCc1no[n+]([O-])c1C=O 39063026 167116024 /nfs/dbraw/zinc/11/60/24/167116024.db2.gz LROCJWATIJCQPV-UHFFFAOYSA-N 0 0 156.141 0.073 10 0 ACAERN CCCc1nnc2sc(CN)nn12 20272941 167116058 /nfs/dbraw/zinc/11/60/58/167116058.db2.gz VBOPZZUOUDWGOK-UHFFFAOYSA-N 0 0 197.267 0.597 10 0 ACAERN CCCn1c(=O)c(N)c(C)n1CC 41665098 167116117 /nfs/dbraw/zinc/11/61/17/167116117.db2.gz AGJJFVLAQKVUKG-UHFFFAOYSA-N 0 0 183.255 0.970 10 0 ACAERN CCCn1c(=O)nc(N)c2nc[nH]c21 90448434 167116131 /nfs/dbraw/zinc/11/61/31/167116131.db2.gz AYQSGIQWPIYLJO-UHFFFAOYSA-N 0 0 193.210 0.112 10 0 ACAERN CCCc1nnc2n1N=C(N)CS2 8400923 167116377 /nfs/dbraw/zinc/11/63/77/167116377.db2.gz WSGNQBVYQZFDGK-UHFFFAOYSA-N 0 0 197.267 0.457 10 0 ACAERN CCCn1c(C)c(N)c(=O)n1C 41665104 167116578 /nfs/dbraw/zinc/11/65/78/167116578.db2.gz CDMLKQGHTPNOCS-UHFFFAOYSA-N 0 0 169.228 0.487 10 0 ACAERN CCCc1nnc2n1CCN[C@@H]2C 53710399 167116580 /nfs/dbraw/zinc/11/65/80/167116580.db2.gz NKIMDTYCEAYMET-SSDOTTSWSA-N 0 0 180.255 0.895 10 0 ACAERN CCCn1c(=O)cc(C)[nH]c1=O 5114730 167116609 /nfs/dbraw/zinc/11/66/09/167116609.db2.gz BBFJPUDLETXJCY-UHFFFAOYSA-N 0 0 168.196 0.255 10 0 ACAERN CCCc1noc([C@H]2C[NH2+]CCO2)n1 43705281 167116705 /nfs/dbraw/zinc/11/67/05/167116705.db2.gz CNVZGRQBRINDRG-SSDOTTSWSA-N 0 0 197.238 0.683 10 0 ACAERN CCCn1c(=O)[nH]c(N)c(N=O)c1=O 34293836 167117454 /nfs/dbraw/zinc/11/74/54/167117454.db2.gz MSYYROWSVFIBSJ-UHFFFAOYSA-N 0 0 198.182 0.339 10 0 ACAERN CCCn1c(COC)c(N)c(=O)n1C 51698917 167117530 /nfs/dbraw/zinc/11/75/30/167117530.db2.gz NGBBLAVYQAJDSD-UHFFFAOYSA-N 0 0 199.254 0.325 10 0 ACAERN CCCn1cc([C@@H](O)COC)cn1 43468712 167117545 /nfs/dbraw/zinc/11/75/45/167117545.db2.gz JZFAHVXDCCMQHR-VIFPVBQESA-N 0 0 184.239 0.973 10 0 ACAERN CCCn1cc(N)cc1C(=O)NC 36860914 167117611 /nfs/dbraw/zinc/11/76/11/167117611.db2.gz FKGWHUUVZOLBOG-UHFFFAOYSA-N 0 0 181.239 0.840 10 0 ACAERN CCCn1c(N)cc(=O)n(CC)c1=O 5844932 167117699 /nfs/dbraw/zinc/11/76/99/167117699.db2.gz NUEJYQRPPDNSDM-UHFFFAOYSA-N 0 0 197.238 0.022 10 0 ACAERN CCCn1c(N)n[nH]c1=S 70881261 167118263 /nfs/dbraw/zinc/11/82/63/167118263.db2.gz PINBTJKUOHXFSH-UHFFFAOYSA-N 0 0 158.230 0.933 10 0 ACAERN CCCn1cc[nH]c1=O 34512911 167118270 /nfs/dbraw/zinc/11/82/70/167118270.db2.gz OQSJGTCIMQQHLG-UHFFFAOYSA-N 0 0 126.159 0.586 10 0 ACAERN CCCn1cc(N)cnc1=O 33464461 167118503 /nfs/dbraw/zinc/11/85/03/167118503.db2.gz KFQPSFNIVSRVJQ-UHFFFAOYSA-N 0 0 153.185 0.236 10 0 ACAERN CCCn1c(CC)c(N)c(=O)n1C 40933440 167118585 /nfs/dbraw/zinc/11/85/85/167118585.db2.gz WERKESDBUDLRFT-UHFFFAOYSA-N 0 0 183.255 0.741 10 0 ACAERN CCCn1c(N)c(N=O)c(=O)[nH]c1=O 39185654 167118773 /nfs/dbraw/zinc/11/87/73/167118773.db2.gz PJHVUYYGBOUXNX-UHFFFAOYSA-N 0 0 198.182 0.339 10 0 ACAERN CCCn1cc(N)cc1C(N)=O 36861037 167118806 /nfs/dbraw/zinc/11/88/06/167118806.db2.gz SCRBJSFEEUCQOF-UHFFFAOYSA-N 0 0 167.212 0.579 10 0 ACAERN CCCn1cc(CO)cn1 7263482 167118856 /nfs/dbraw/zinc/11/88/56/167118856.db2.gz QCMPHKAEBCMWNU-UHFFFAOYSA-N 0 0 140.186 0.785 10 0 ACAERN CCCn1c(C)nnc1N 54499581 167118975 /nfs/dbraw/zinc/11/89/75/167118975.db2.gz IPGZVZFXLSASRT-UHFFFAOYSA-N 0 0 140.190 0.579 10 0 ACAERN CCCn1cc([C@H](O)COC)cn1 43468710 167118987 /nfs/dbraw/zinc/11/89/87/167118987.db2.gz JZFAHVXDCCMQHR-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN CCCn1ccc(=O)n(CCC)c1=O 39213484 167119499 /nfs/dbraw/zinc/11/94/99/167119499.db2.gz PNRJQLATJPYJHN-UHFFFAOYSA-N 0 0 196.250 0.830 10 0 ACAERN CCCn1cnnc1-c1c[nH]nc1N 54498016 167120145 /nfs/dbraw/zinc/12/01/45/167120145.db2.gz JPGSPIWNDBUDKS-UHFFFAOYSA-N 0 0 192.226 0.660 10 0 ACAERN CCCn1nc(C(N)=S)ccc1=O 82447964 167120202 /nfs/dbraw/zinc/12/02/02/167120202.db2.gz IBKCJYNZSYNZPS-UHFFFAOYSA-N 0 0 197.263 0.288 10 0 ACAERN CCCn1ccnc(N)c1=O 61762585 167120228 /nfs/dbraw/zinc/12/02/28/167120228.db2.gz FBUSBGFQWZXPBZ-UHFFFAOYSA-N 0 0 153.185 0.236 10 0 ACAERN CCCn1cnc2nc(N)[nH]c(=O)c21 5114740 167120330 /nfs/dbraw/zinc/12/03/30/167120330.db2.gz IOEUHJXEFHRRFX-UHFFFAOYSA-N 0 0 193.210 0.112 10 0 ACAERN CCCn1ccoc1=O 39077578 167120336 /nfs/dbraw/zinc/12/03/36/167120336.db2.gz UTCXRATXHKUTSW-UHFFFAOYSA-N 0 0 127.143 0.851 10 0 ACAERN CCCn1nc(C)cc(C=O)c1=O 82449615 167120489 /nfs/dbraw/zinc/12/04/89/167120489.db2.gz YRHZNMCWRNAOJW-UHFFFAOYSA-N 0 0 180.207 0.774 10 0 ACAERN CCCn1nc(C)cc(CO)c1=O 82449610 167120525 /nfs/dbraw/zinc/12/05/25/167120525.db2.gz KZWKDGYQULKRAS-UHFFFAOYSA-N 0 0 182.223 0.454 10 0 ACAERN CCCn1nc(C)nc1N 54404581 167120700 /nfs/dbraw/zinc/12/07/00/167120700.db2.gz XVGXSJYJIAAZMY-UHFFFAOYSA-N 0 0 140.190 0.579 10 0 ACAERN CCCn1ccc2c(=O)[nH]c(N)nc21 17353557 167120854 /nfs/dbraw/zinc/12/08/54/167120854.db2.gz FEHDLNBXABECBY-UHFFFAOYSA-N 0 0 192.222 0.717 10 0 ACAERN CCCn1ccnc1CNN 83251790 167120859 /nfs/dbraw/zinc/12/08/59/167120859.db2.gz IQMWSUOZQLVYQV-UHFFFAOYSA-N 0 0 154.217 0.256 10 0 ACAERN CCCn1cnc(CO)c1 39078716 167120882 /nfs/dbraw/zinc/12/08/82/167120882.db2.gz JUKGEFQATJAKDS-UHFFFAOYSA-N 0 0 140.186 0.785 10 0 ACAERN CCCn1ccnc1C[C@H]([NH3+])C(=O)[O-] 44291654 167121031 /nfs/dbraw/zinc/12/10/31/167121031.db2.gz GJJMJTSRKXSVBB-ZETCQYMHSA-N 0 0 197.238 0.248 10 0 ACAERN CCCn1cnc2ncnc(N)c21 40828799 167121094 /nfs/dbraw/zinc/12/10/94/167121094.db2.gz RKILQGBFRKICCA-UHFFFAOYSA-N 0 0 177.211 0.819 10 0 in-vivo ACAERN CCCn1cnc2c1NC=NC[C@@H]2O 13807425 167121226 /nfs/dbraw/zinc/12/12/26/167121226.db2.gz JHCOBYPCQCXRNY-ZETCQYMHSA-N 0 0 194.238 0.780 10 0 ACAERN CCCn1nc(N)ccc1=O 82521916 167121262 /nfs/dbraw/zinc/12/12/62/167121262.db2.gz GEPUUISBTCIQCA-UHFFFAOYSA-N 0 0 153.185 0.236 10 0 ACAERN CCCn1cnc2c1NC=NC[C@H]2O 13807427 167121458 /nfs/dbraw/zinc/12/14/58/167121458.db2.gz JHCOBYPCQCXRNY-SSDOTTSWSA-N 0 0 194.238 0.780 10 0 ACAERN CCCn1ccnc(NC)c1=O 61762024 167121585 /nfs/dbraw/zinc/12/15/85/167121585.db2.gz AJDLAPTUGLUQTM-UHFFFAOYSA-N 0 0 167.212 0.695 10 0 ACAERN CCCn1nc(N)c(N)c1C 39133823 167121675 /nfs/dbraw/zinc/12/16/75/167121675.db2.gz CTYNOIVKANGZMV-UHFFFAOYSA-N 0 0 154.217 0.766 10 0 ACAERN CCCn1cccc(CO)c1=O 82663268 167121754 /nfs/dbraw/zinc/12/17/54/167121754.db2.gz AHPNUBXBJQZFHL-UHFFFAOYSA-N 0 0 167.208 0.751 10 0 ACAERN CCCn1ccnc1C[C@@H]([NH3+])C(=O)[O-] 44291659 167121962 /nfs/dbraw/zinc/12/19/62/167121962.db2.gz GJJMJTSRKXSVBB-SSDOTTSWSA-N 0 0 197.238 0.248 10 0 ACAERN CCCn1nc(C)c(N)c1N 39136869 167122004 /nfs/dbraw/zinc/12/20/04/167122004.db2.gz PBTBZKWGVYLBMT-UHFFFAOYSA-N 0 0 154.217 0.766 10 0 ACAERN CCCn1ccc(N)c1CO 19721846 167122011 /nfs/dbraw/zinc/12/20/11/167122011.db2.gz MCDIZXLIVBDCAZ-UHFFFAOYSA-N 0 0 154.213 0.973 10 0 ACAERN CCCn1cnnc1C=O 39078571 167122025 /nfs/dbraw/zinc/12/20/25/167122025.db2.gz SIWDLHCZHLPJAX-UHFFFAOYSA-N 0 0 139.158 0.501 10 0 ACAERN O=C1CC[C@@H](Cc2nccs2)N1 134322613 343939789 /nfs/dbraw/zinc/93/97/89/343939789.db2.gz UEYUNYOONMSOPR-LURJTMIESA-N 0 0 182.248 0.964 10 0 ACAERN CCCn1cnc(N)c2ncnc1-2 1760909 167122093 /nfs/dbraw/zinc/12/20/93/167122093.db2.gz JLXQFMRFJJEIIQ-UHFFFAOYSA-N 0 0 177.211 0.770 10 0 ACAERN CCCn1cccc(O)c1=O 29470749 167122105 /nfs/dbraw/zinc/12/21/05/167122105.db2.gz OFBLMNWGGOQOND-UHFFFAOYSA-N 0 0 153.181 0.964 10 0 ACAERN CCCn1cnnc1-c1nc(N)n[nH]1 55170034 167122157 /nfs/dbraw/zinc/12/21/57/167122157.db2.gz FPZWOWATQMUCAR-UHFFFAOYSA-N 0 0 193.214 0.055 10 0 ACAERN CCCn1ccc(N)cc1=O 77254426 167122186 /nfs/dbraw/zinc/12/21/86/167122186.db2.gz DZAYVUXPBCQMDD-UHFFFAOYSA-N 0 0 152.197 0.841 10 0 ACAERN CCCn1cccc(C(N)=S)c1=O 82663285 167122233 /nfs/dbraw/zinc/12/22/33/167122233.db2.gz MGVWMBGKBUWHNJ-UHFFFAOYSA-N 0 0 196.275 0.893 10 0 ACAERN CCCn1cnc2ncnc-2c1N 205346668 167122253 /nfs/dbraw/zinc/12/22/53/167122253.db2.gz KHTDDMONVROWNZ-UHFFFAOYSA-N 0 0 177.211 0.770 10 0 ACAERN CCCn1nc(CC)nc1N 54404648 167122397 /nfs/dbraw/zinc/12/23/97/167122397.db2.gz XKUATVVRPXKHKO-UHFFFAOYSA-N 0 0 154.217 0.833 10 0 ACAERN CCCn1cnnc1-c1nonc1N 55163708 167122408 /nfs/dbraw/zinc/12/24/08/167122408.db2.gz NLJIXYRUYGVZMR-UHFFFAOYSA-N 0 0 194.198 0.320 10 0 ACAERN CCCn1cnc(C(N)=O)c1 34310943 167122487 /nfs/dbraw/zinc/12/24/87/167122487.db2.gz TYARCZZSGBIMLK-UHFFFAOYSA-N 0 0 153.185 0.392 10 0 ACAERN CCCn1nc(CO)ccc1=O 82447935 167122857 /nfs/dbraw/zinc/12/28/57/167122857.db2.gz QCOJZODBRXUTFB-UHFFFAOYSA-N 0 0 168.196 0.146 10 0 ACAERN CCCn1nc(N)cc1N 40927455 167122864 /nfs/dbraw/zinc/12/28/64/167122864.db2.gz KPRRRJQHXNDDPC-UHFFFAOYSA-N 0 0 140.190 0.458 10 0 ACAERN CCCn1nc(SC)nc1N 39648857 167122882 /nfs/dbraw/zinc/12/28/82/167122882.db2.gz MBMMVFXGPRSRAA-UHFFFAOYSA-N 0 0 172.257 0.992 10 0 ACAERN CCCn1nc(N)nc1SC 39648858 167122894 /nfs/dbraw/zinc/12/28/94/167122894.db2.gz UNIJABCNUIQDSC-UHFFFAOYSA-N 0 0 172.257 0.992 10 0 ACAERN CCCn1nnnc1CNC1CC1 49773074 167123160 /nfs/dbraw/zinc/12/31/60/167123160.db2.gz PYNPVTHBYAMMKC-UHFFFAOYSA-N 0 0 181.243 0.335 10 0 ACAERN CCCn1nnc(C(N)=O)c1C 62290068 167123511 /nfs/dbraw/zinc/12/35/11/167123511.db2.gz BYMMHLCCLSKQJU-UHFFFAOYSA-N 0 0 168.200 0.095 10 0 ACAERN CCCn1ncnc1N 5844947 167124218 /nfs/dbraw/zinc/12/42/18/167124218.db2.gz XTAFIEABFBNBSS-UHFFFAOYSA-N 0 0 126.163 0.270 10 0 ACAERN CCCn1ncc2c(=O)[nH]c(C)nc21 40927312 167124496 /nfs/dbraw/zinc/12/44/96/167124496.db2.gz QEUODSGXJAFTFW-UHFFFAOYSA-N 0 0 192.222 0.838 10 0 ACAERN CC[NH+](/C=C/C(=O)[O-])CC 38476012 167124576 /nfs/dbraw/zinc/12/45/76/167124576.db2.gz XQZNOWJYFGAUMJ-AATRIKPKSA-N 0 0 143.186 0.927 10 0 ACAERN CCN(C#N)C(N)=S 39233012 167124829 /nfs/dbraw/zinc/12/48/29/167124829.db2.gz HSBVKPHDLXASJJ-UHFFFAOYSA-N 0 0 129.188 0.033 10 0 ACAERN CCCn1sc(=O)n(CC)c1=O 13472760 167124967 /nfs/dbraw/zinc/12/49/67/167124967.db2.gz ZTIIWKVSVKBRFJ-UHFFFAOYSA-N 0 0 188.252 0.501 10 0 ACAERN CCCn1nnn(C2CC2)c1=O 307439537 167125015 /nfs/dbraw/zinc/12/50/15/167125015.db2.gz WVKUWGAEZPHNPS-UHFFFAOYSA-N 0 0 168.200 0.185 10 0 ACAERN CCN(C#N)N=O 5845031 167125235 /nfs/dbraw/zinc/12/52/35/167125235.db2.gz LMIMSGCBKHFTDY-UHFFFAOYSA-N 0 0 99.093 0.471 10 0 ACAERN CCCn1nnc2c(=O)[nH]cnc21 253577103 167125347 /nfs/dbraw/zinc/12/53/47/167125347.db2.gz WQNFIHVQELAEFF-UHFFFAOYSA-N 0 0 179.183 0.337 10 0 ACAERN CCCn1ncc2c(=O)[nH]cnc21 40927309 167125392 /nfs/dbraw/zinc/12/53/92/167125392.db2.gz GOQYFNVOVARDLU-UHFFFAOYSA-N 0 0 178.195 0.530 10 0 ACAERN CCCn1ncc(N)c1N 39118543 167125581 /nfs/dbraw/zinc/12/55/81/167125581.db2.gz ONFGLCWPFZSODG-UHFFFAOYSA-N 0 0 140.190 0.458 10 0 ACAERN CCCn1nnc2c(=O)[nH]c(C)nc21 253573167 167125624 /nfs/dbraw/zinc/12/56/24/167125624.db2.gz RCNSJPLCPWEQDO-UHFFFAOYSA-N 0 0 193.210 0.645 10 0 ACAERN CCCn1nc2ccc(N)cn2c1=O 19733751 167125637 /nfs/dbraw/zinc/12/56/37/167125637.db2.gz BMZRVSCOHRTTRC-UHFFFAOYSA-N 0 0 192.222 0.488 10 0 ACAERN CCN(C#N)c1ncccn1 34109347 167125671 /nfs/dbraw/zinc/12/56/71/167125671.db2.gz IQHSIUURVYQPMP-UHFFFAOYSA-N 0 0 148.169 0.784 10 0 ACAERN CCCn1ncc2c(=O)[nH]nnc21 74942479 167125787 /nfs/dbraw/zinc/12/57/87/167125787.db2.gz OZLZWZCCBZPHJI-UHFFFAOYSA-N 0 0 179.183 0.337 10 0 ACAERN CCN(C(=O)[C@H]1CNC(=O)C1)C1CC1 110349741 167126736 /nfs/dbraw/zinc/12/67/36/167126736.db2.gz CMEWCPMTBFCTJW-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN CCN(C(=O)[C@H](C)O)[C@@H]1CCOC1 308424193 167126750 /nfs/dbraw/zinc/12/67/50/167126750.db2.gz VLPAXDHJDPYJSM-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN CCN(C(=O)[C@@H](C)O)[C@H]1CCOC1 335620312 167126800 /nfs/dbraw/zinc/12/68/00/167126800.db2.gz VLPAXDHJDPYJSM-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN CCN(C(=O)[C@H](C)O)[C@H]1CCOC1 308424194 167127040 /nfs/dbraw/zinc/12/70/40/167127040.db2.gz VLPAXDHJDPYJSM-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CCN(C(=O)NC)[C@@H]1CCOC1 307027339 167127194 /nfs/dbraw/zinc/12/71/94/167127194.db2.gz ZYQYSMOYKJFEEU-SSDOTTSWSA-N 0 0 172.228 0.437 10 0 ACAERN CCN(C(=O)N(C)C)[C@H]1CCOC1 308185252 167127386 /nfs/dbraw/zinc/12/73/86/167127386.db2.gz FPFXFKQEUISOID-QMMMGPOBSA-N 0 0 186.255 0.779 10 0 ACAERN CCN(C(=O)c1c[nH]nc1N)C1CC1 37080330 167127544 /nfs/dbraw/zinc/12/75/44/167127544.db2.gz IMRHIYBHKSNBJN-UHFFFAOYSA-N 0 0 194.238 0.616 10 0 ACAERN CCN(C(=O)N(C)C)[C@@H]1CCOC1 308185251 167127592 /nfs/dbraw/zinc/12/75/92/167127592.db2.gz FPFXFKQEUISOID-MRVPVSSYSA-N 0 0 186.255 0.779 10 0 ACAERN CCN(C(=O)[C@@H]1CNC(=O)C1)C1CC1 110349747 167128003 /nfs/dbraw/zinc/12/80/03/167128003.db2.gz CMEWCPMTBFCTJW-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 ACAERN CCN(C(=O)NC)[C@H]1CCOC1 307027340 167128009 /nfs/dbraw/zinc/12/80/09/167128009.db2.gz ZYQYSMOYKJFEEU-ZETCQYMHSA-N 0 0 172.228 0.437 10 0 ACAERN CCN(C(=O)[C@@H](C)O)[C@@H]1CCOC1 335620311 167128487 /nfs/dbraw/zinc/12/84/87/167128487.db2.gz VLPAXDHJDPYJSM-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CCN(C(=O)c1c[nH]nc1N)C(C)C 37082671 167128536 /nfs/dbraw/zinc/12/85/36/167128536.db2.gz CTFBYSVYMXNUOT-UHFFFAOYSA-N 0 0 196.254 0.862 10 0 ACAERN CCN(C)C(=O)C1CC(C)(O)C1 336243931 167129338 /nfs/dbraw/zinc/12/93/38/167129338.db2.gz WBLBFMSPJZHRAU-UHFFFAOYSA-N 0 0 171.240 0.626 10 0 ACAERN CCN(C(C)=O)c1ccc(=O)[nH]n1 75570534 167129355 /nfs/dbraw/zinc/12/93/55/167129355.db2.gz ZOEAUNNQAQSKDV-UHFFFAOYSA-N 0 0 181.195 0.143 10 0 ACAERN CCN(C(=O)c1nonc1N)C(C)C 54420003 167129450 /nfs/dbraw/zinc/12/94/50/167129450.db2.gz FAQHLOBFUFFFMH-UHFFFAOYSA-N 0 0 198.226 0.522 10 0 ACAERN CCN(C(C)=O)[C@H]1CCOC1 306782726 167129526 /nfs/dbraw/zinc/12/95/26/167129526.db2.gz FUITYWXIZXBUGV-QMMMGPOBSA-N 0 0 157.213 0.644 10 0 ACAERN CCN(C(C)=O)C(C)=O 2004023 167129635 /nfs/dbraw/zinc/12/96/35/167129635.db2.gz OUUWATVJTLBCFV-UHFFFAOYSA-N 0 0 129.159 0.401 10 0 ACAERN CCN(C)C(=O)CC(N)=S 37079040 167129783 /nfs/dbraw/zinc/12/97/83/167129783.db2.gz RUIPHCGUWHPULA-UHFFFAOYSA-N 0 0 160.242 0.141 10 0 ACAERN CCN(C(N)=S)[C@H](C)COC 42767495 167129841 /nfs/dbraw/zinc/12/98/41/167129841.db2.gz GSNSDLFFDATADN-ZCFIWIBFSA-N 0 0 176.285 0.587 10 0 ACAERN CCN(C(=O)c1nonc1N)C1CC1 54419999 167129935 /nfs/dbraw/zinc/12/99/35/167129935.db2.gz LKYOTPKZVWZTMF-UHFFFAOYSA-N 0 0 196.210 0.276 10 0 ACAERN CCN(C(N)=O)[C@@H](C)COC 42767946 167130357 /nfs/dbraw/zinc/13/03/57/167130357.db2.gz HLGRYQBFCQTCHE-LURJTMIESA-N 0 0 160.217 0.422 10 0 ACAERN CCN(C(N)=S)C1CC1 37079976 167130405 /nfs/dbraw/zinc/13/04/05/167130405.db2.gz JYBWPDZPDZKJQX-UHFFFAOYSA-N 0 0 144.243 0.714 10 0 ACAERN CCN(C(=O)c1nc(N)n[nH]1)C1CC1 55164688 167130792 /nfs/dbraw/zinc/13/07/92/167130792.db2.gz QYMMAKGLNNBVIT-UHFFFAOYSA-N 0 0 195.226 0.011 10 0 ACAERN CCN(C(C)=O)c1nc(C[NH3+])cs1 35018133 167130855 /nfs/dbraw/zinc/13/08/55/167130855.db2.gz QMGJBJQZXFEPJD-UHFFFAOYSA-N 0 0 199.279 0.975 10 0 ACAERN CCN(C)C(=O)C(C)(C)C(N)=S 44774931 167131002 /nfs/dbraw/zinc/13/10/02/167131002.db2.gz JBCFMAREKAHBCN-UHFFFAOYSA-N 0 0 188.296 0.777 10 0 ACAERN CCN(C(C)=O)C(=O)OC 39079465 167131111 /nfs/dbraw/zinc/13/11/11/167131111.db2.gz CRWLLTODOZOYMF-UHFFFAOYSA-N 0 0 145.158 0.621 10 0 ACAERN CCN(C(N)=S)C(C)C 37082224 167131322 /nfs/dbraw/zinc/13/13/22/167131322.db2.gz GQFPYGBMDNWLDL-UHFFFAOYSA-N 0 0 146.259 0.960 10 0 ACAERN CCN(C(N)=S)[C@@H](C)COC 42767492 167131339 /nfs/dbraw/zinc/13/13/39/167131339.db2.gz GSNSDLFFDATADN-LURJTMIESA-N 0 0 176.285 0.587 10 0 ACAERN CCN(C)C(=O)CC(C)=O 37078956 167131465 /nfs/dbraw/zinc/13/14/65/167131465.db2.gz WYWQQSUGCKUJJJ-UHFFFAOYSA-N 0 0 143.186 0.444 10 0 ACAERN CCN(C(N)=O)[C@H](C)COC 42767949 167131472 /nfs/dbraw/zinc/13/14/72/167131472.db2.gz HLGRYQBFCQTCHE-ZCFIWIBFSA-N 0 0 160.217 0.422 10 0 ACAERN CCN(C(N)=O)C1CC1 37079983 167131831 /nfs/dbraw/zinc/13/18/31/167131831.db2.gz GIKWMTXJMCLXQV-UHFFFAOYSA-N 0 0 128.175 0.549 10 0 ACAERN CCN(C(=O)c1nc(N)n[nH]1)C(C)C 55164693 167132003 /nfs/dbraw/zinc/13/20/03/167132003.db2.gz VYHIRKJLLKFMLL-UHFFFAOYSA-N 0 0 197.242 0.257 10 0 ACAERN CCN(C)C(=O)C1(C(=O)N(C)C)CC1 335930425 167132334 /nfs/dbraw/zinc/13/23/34/167132334.db2.gz VVLBSNGDWXKZNO-UHFFFAOYSA-N 0 0 198.266 0.333 10 0 ACAERN CCN(C(C)=O)[C@@H]1CCOC1 306782725 167132392 /nfs/dbraw/zinc/13/23/92/167132392.db2.gz FUITYWXIZXBUGV-MRVPVSSYSA-N 0 0 157.213 0.644 10 0 ACAERN CCN(C)C(=O)N(C)[C@@H]1CCOC1 127649821 167133291 /nfs/dbraw/zinc/13/32/91/167133291.db2.gz DOAIJLZVZDAZEV-MRVPVSSYSA-N 0 0 186.255 0.779 10 0 ACAERN CCN(C)C(=O)N(C1CC1)C1COC1 336305227 167133342 /nfs/dbraw/zinc/13/33/42/167133342.db2.gz OAKIARVOSASMDS-UHFFFAOYSA-N 0 0 198.266 0.921 10 0 ACAERN CCN(C)C(=O)N1CC[C@](C)(O)C1 233427872 167133360 /nfs/dbraw/zinc/13/33/60/167133360.db2.gz ZOVUFFJGOYWTMF-VIFPVBQESA-N 0 0 186.255 0.515 10 0 ACAERN CCN(C)C(=O)N1C[C@@H](O)C[C@H]1C 306577222 167133372 /nfs/dbraw/zinc/13/33/72/167133372.db2.gz UUJTYAWNBNCMGO-SFYZADRCSA-N 0 0 186.255 0.513 10 0 ACAERN CCN(C)C(=O)NC1(CO)CC1 126639364 167133464 /nfs/dbraw/zinc/13/34/64/167133464.db2.gz BKKJYNQULFBUAP-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN CCN(C)C(=O)Cc1csc(N)n1 55271296 167133821 /nfs/dbraw/zinc/13/38/21/167133821.db2.gz FXRMFYOJAGGZMO-UHFFFAOYSA-N 0 0 199.279 0.746 10 0 ACAERN CCN(C)C(=O)N1CC(=O)N(CC)C1 336372440 167134179 /nfs/dbraw/zinc/13/41/79/167134179.db2.gz HEQZXGNYJWZIEY-UHFFFAOYSA-N 0 0 199.254 0.180 10 0 ACAERN CCN(C)C(=O)N(C)[C@H]1CCOC1 127650041 167134222 /nfs/dbraw/zinc/13/42/22/167134222.db2.gz DOAIJLZVZDAZEV-QMMMGPOBSA-N 0 0 186.255 0.779 10 0 ACAERN CCN(C)C(=O)N1CC(CC(N)=O)C1 334443027 167134299 /nfs/dbraw/zinc/13/42/99/167134299.db2.gz APYYUNIMEBIHAM-UHFFFAOYSA-N 0 0 199.254 0.915 10 0 ACAERN CCN(C)C(=O)Cc1ccnn1C 308500828 167134398 /nfs/dbraw/zinc/13/43/98/167134398.db2.gz WRWAILJJZOKBQI-UHFFFAOYSA-N 0 0 181.239 0.441 10 0 ACAERN CCN(C)C(=O)N(C)C1CC(O)C1 308243996 167134487 /nfs/dbraw/zinc/13/44/87/167134487.db2.gz UDKBZYWOYZUXKH-UHFFFAOYSA-N 0 0 186.255 0.513 10 0 ACAERN CCN(C)C(=O)N(C)Cc1cc[nH]n1 334176833 167134590 /nfs/dbraw/zinc/13/45/90/167134590.db2.gz CSORXJKDBWEGNP-UHFFFAOYSA-N 0 0 196.254 0.913 10 0 ACAERN CCN(C)C(=O)NCc1ccnn1C 121967756 167134711 /nfs/dbraw/zinc/13/47/11/167134711.db2.gz DDUXVXZZXYPAFU-UHFFFAOYSA-N 0 0 196.254 0.581 10 0 ACAERN CCN(C)C(=O)N1CC[C@H]1COC 308421407 167134730 /nfs/dbraw/zinc/13/47/30/167134730.db2.gz TVMPWQSECODSNG-QMMMGPOBSA-N 0 0 186.255 0.779 10 0 ACAERN CCN(C)C(=O)N1C[C@H](O)C[C@H]1C 306577220 167134737 /nfs/dbraw/zinc/13/47/37/167134737.db2.gz UUJTYAWNBNCMGO-HTQZYQBOSA-N 0 0 186.255 0.513 10 0 ACAERN CCN(C)C(=O)N1C[C@@H](O)C[C@@H]1C 306577223 167134879 /nfs/dbraw/zinc/13/48/79/167134879.db2.gz UUJTYAWNBNCMGO-YUMQZZPRSA-N 0 0 186.255 0.513 10 0 ACAERN CCN(C)C(=O)N1CC[C@@H]1COC 308421406 167134967 /nfs/dbraw/zinc/13/49/67/167134967.db2.gz TVMPWQSECODSNG-MRVPVSSYSA-N 0 0 186.255 0.779 10 0 ACAERN CCN(C)C(=O)N1CC[C@@](C)(O)C1 233427589 167135512 /nfs/dbraw/zinc/13/55/12/167135512.db2.gz ZOVUFFJGOYWTMF-SECBINFHSA-N 0 0 186.255 0.515 10 0 ACAERN CCN(C)C(=O)N1C[C@H](O)C[C@@H]1C 306577221 167135522 /nfs/dbraw/zinc/13/55/22/167135522.db2.gz UUJTYAWNBNCMGO-JGVFFNPUSA-N 0 0 186.255 0.513 10 0 ACAERN CCN(C)C(=O)N1C[C@@H]2CC[C@H](C1)O2 127533756 167135566 /nfs/dbraw/zinc/13/55/66/167135566.db2.gz ZBOVICXUQMLHLN-DTORHVGOSA-N 0 0 198.266 0.921 10 0 ACAERN CCN(C)C(=O)N1CC(F)C1 307656615 167135618 /nfs/dbraw/zinc/13/56/18/167135618.db2.gz YWNXVWYUYWHLBN-UHFFFAOYSA-N 0 0 160.192 0.712 10 0 ACAERN CCN(C)C(=O)[C@@H](O)C1CCC1 334678037 167136060 /nfs/dbraw/zinc/13/60/60/167136060.db2.gz DEHDWLZVAZSUGC-QMMMGPOBSA-N 0 0 171.240 0.626 10 0 ACAERN CCN(C)C(=O)[C@](C)([NH3+])C1CC1 37478890 167136120 /nfs/dbraw/zinc/13/61/20/167136120.db2.gz OMLJXRGZOQSKDG-SECBINFHSA-N 0 0 170.256 0.592 10 0 ACAERN CCN(C)C(=O)Nc1nnc(C)[nH]1 127851311 167136485 /nfs/dbraw/zinc/13/64/85/167136485.db2.gz HXFHZARSNSINRN-UHFFFAOYSA-N 0 0 183.215 0.597 10 0 ACAERN CCN(C)C(=O)[C@H]1CCC[C@H](C)[NH2+]1 37079112 167136599 /nfs/dbraw/zinc/13/65/99/167136599.db2.gz LTVIFMHJBFNBEK-DTWKUNHWSA-N 0 0 184.283 0.995 10 0 ACAERN CCN(C)C(=O)[C@@H]1CCCCC(=O)N1 335688273 167136681 /nfs/dbraw/zinc/13/66/81/167136681.db2.gz ADSFTIZYWGPXRC-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN CCN(C)C(=O)[C@H](O)C1CCC1 334678036 167136808 /nfs/dbraw/zinc/13/68/08/167136808.db2.gz DEHDWLZVAZSUGC-MRVPVSSYSA-N 0 0 171.240 0.626 10 0 ACAERN CCN(C)C(=O)[C@H]([NH3+])C(C)(C)C 77488161 167136893 /nfs/dbraw/zinc/13/68/93/167136893.db2.gz KWVGQOFWUWQQCV-ZETCQYMHSA-N 0 0 172.272 0.838 10 0 ACAERN CCN(C)C(=O)N[C@@H]1CC[C@H]1O 307639771 167136923 /nfs/dbraw/zinc/13/69/23/167136923.db2.gz GBIDDZFVUDZVDB-RNFRBKRXSA-N 0 0 172.228 0.171 10 0 ACAERN CCN(C)C(=O)Nc1nncn1C 306505180 167137044 /nfs/dbraw/zinc/13/70/44/167137044.db2.gz SHNXCQMJKXVCLQ-UHFFFAOYSA-N 0 0 183.215 0.299 10 0 ACAERN CCN(C)C(=O)[C@]1(OC)CCOC1 336347840 167137072 /nfs/dbraw/zinc/13/70/72/167137072.db2.gz YDAGLIJVEHMXTJ-VIFPVBQESA-N 0 0 187.239 0.270 10 0 ACAERN CCN(C)C(=O)[C@H]1CCC[C@@H](C)[NH2+]1 37079114 167137364 /nfs/dbraw/zinc/13/73/64/167137364.db2.gz LTVIFMHJBFNBEK-RKDXNWHRSA-N 0 0 184.283 0.995 10 0 ACAERN CCN(C)C(=O)N[C@H]1CCCOC1 122777964 167137488 /nfs/dbraw/zinc/13/74/88/167137488.db2.gz MPJSDTYVMFNFMW-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN CCN(C)C(=O)[C@@]1(OC)CCOC1 336347839 167137502 /nfs/dbraw/zinc/13/75/02/167137502.db2.gz YDAGLIJVEHMXTJ-SECBINFHSA-N 0 0 187.239 0.270 10 0 ACAERN CCN(C)C(=O)N[C@@H]1C[C@H]1CO 334181744 167137512 /nfs/dbraw/zinc/13/75/12/167137512.db2.gz DZBPOGSJFAILEM-NKWVEPMBSA-N 0 0 172.228 0.029 10 0 ACAERN CCN(C)C(=O)c1n[nH]c(C)c1N 50305570 167137527 /nfs/dbraw/zinc/13/75/27/167137527.db2.gz BMDGWPBMXVMGQZ-UHFFFAOYSA-N 0 0 182.227 0.392 10 0 ACAERN CCN(C)C(=O)N[C@@]1(C)CCOC1 127811492 167137556 /nfs/dbraw/zinc/13/75/56/167137556.db2.gz KBKQSHIUAKSQRM-VIFPVBQESA-N 0 0 186.255 0.827 10 0 ACAERN CCN(C)C(=O)c1c[nH]nc1N 37079223 167137561 /nfs/dbraw/zinc/13/75/61/167137561.db2.gz PQQGPSCPVZFNIC-UHFFFAOYSA-N 0 0 168.200 0.084 10 0 ACAERN CCN(C)C(=O)[C@@H]1CC(F)(F)CN1 306534920 167137601 /nfs/dbraw/zinc/13/76/01/167137601.db2.gz JBZLTAVVKRAZJC-LURJTMIESA-N 0 0 192.209 0.462 10 0 ACAERN CCN(C)C(=O)[C@H]1CCCCC(=O)N1 335688272 167137642 /nfs/dbraw/zinc/13/76/42/167137642.db2.gz ADSFTIZYWGPXRC-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CCN(C)C(=O)N[C@@H]1CCCOC1 122777729 167137670 /nfs/dbraw/zinc/13/76/70/167137670.db2.gz MPJSDTYVMFNFMW-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN CCN(C)C(=O)[C@@H]1OCC[C@@H]1C 306285837 167137795 /nfs/dbraw/zinc/13/77/95/167137795.db2.gz KIFODCXYEKVVGG-JGVFFNPUSA-N 0 0 171.240 0.890 10 0 ACAERN CCN(C)C(=O)[C@H]1C[C@H](F)C[NH2+]1 306433951 167138258 /nfs/dbraw/zinc/13/82/58/167138258.db2.gz YKUFJBWCFMEANI-NKWVEPMBSA-N 0 0 174.219 0.165 10 0 ACAERN CCN(C)C(=O)c1c(N)n[nH]c1C 37079222 167138296 /nfs/dbraw/zinc/13/82/96/167138296.db2.gz NLLDUJLUSKSGOS-UHFFFAOYSA-N 0 0 182.227 0.392 10 0 ACAERN CCN(C)C(=O)N[C@]1(C)CCOC1 127811274 167138371 /nfs/dbraw/zinc/13/83/71/167138371.db2.gz KBKQSHIUAKSQRM-SECBINFHSA-N 0 0 186.255 0.827 10 0 ACAERN CCN(C)C[C@@H]([NH2+]C(C)C)C(=O)[O-] 45382475 167138700 /nfs/dbraw/zinc/13/87/00/167138700.db2.gz QHLQCASSQWWAIR-MRVPVSSYSA-N 0 0 188.271 0.389 10 0 ACAERN CCN(C)C(=O)c1csc(N)n1 55185358 167139551 /nfs/dbraw/zinc/13/95/51/167139551.db2.gz OGHFHXGBFCVBTM-UHFFFAOYSA-N 0 0 185.252 0.817 10 0 ACAERN CCN(C)C(=O)c1ccc(NC)nn1 50747216 167139652 /nfs/dbraw/zinc/13/96/52/167139652.db2.gz UOOIHUUAOPMTHO-UHFFFAOYSA-N 0 0 194.238 0.610 10 0 ACAERN CCN(C)C(=O)c1cccc(NN)n1 51126599 167139674 /nfs/dbraw/zinc/13/96/74/167139674.db2.gz VQOCEGARFUQZFR-UHFFFAOYSA-N 0 0 194.238 0.459 10 0 ACAERN CCN(C)C(=O)c1cn(C(C)C)nn1 336383042 167139781 /nfs/dbraw/zinc/13/97/81/167139781.db2.gz VLAQJYCVSNSEOS-UHFFFAOYSA-N 0 0 196.254 0.951 10 0 ACAERN CCN(C)CC(=O)OC 37022423 167139801 /nfs/dbraw/zinc/13/98/01/167139801.db2.gz CBNSUQCDDWIUQK-UHFFFAOYSA-N 0 0 131.175 0.111 10 0 ACAERN CCN(C)C(=O)c1ccc(N)nn1 50701145 167140612 /nfs/dbraw/zinc/14/06/12/167140612.db2.gz CHSBIOOPMWACFQ-UHFFFAOYSA-N 0 0 180.211 0.151 10 0 ACAERN CCN(C)C(=O)c1cc(N)cn1C 36862744 167140706 /nfs/dbraw/zinc/14/07/06/167140706.db2.gz PHFYFIRLPYOBCT-UHFFFAOYSA-N 0 0 181.239 0.699 10 0 ACAERN CC[N@H+](C)C/C=C/C(=O)[O-] 51859466 167141074 /nfs/dbraw/zinc/14/10/74/167141074.db2.gz PJSVSBSQPJIHNV-SNAWJCMRSA-N 0 0 143.186 0.579 10 0 ACAERN CCN(C)C(=O)c1cn2c(n1)CCC2 335472476 167141142 /nfs/dbraw/zinc/14/11/42/167141142.db2.gz SPXOXDWBQHJSQI-UHFFFAOYSA-N 0 0 193.250 0.921 10 0 ACAERN CCN(C)C(=O)c1ccc(N)cc1N 40302588 167141897 /nfs/dbraw/zinc/14/18/97/167141897.db2.gz ZFAYSWFEXMMILG-UHFFFAOYSA-N 0 0 193.250 0.943 10 0 ACAERN CCN(C)C(=O)c1cc(NN)ccn1 51126570 167141967 /nfs/dbraw/zinc/14/19/67/167141967.db2.gz JSLBGLJJPBHLFJ-UHFFFAOYSA-N 0 0 194.238 0.459 10 0 ACAERN CCN(C)C(N)=S 34165903 167141978 /nfs/dbraw/zinc/14/19/78/167141978.db2.gz CDQKAMJCEHHDSB-UHFFFAOYSA-N 0 0 118.205 0.182 10 0 ACAERN CCN(C)C(=O)c1nccc(C)n1 307286659 167142084 /nfs/dbraw/zinc/14/20/84/167142084.db2.gz RSYJWAPHUDMOKS-UHFFFAOYSA-N 0 0 179.223 0.877 10 0 ACAERN CCN(C)C(=O)c1cccnc1N 50701117 167142096 /nfs/dbraw/zinc/14/20/96/167142096.db2.gz SBMXWHOZUPQZOH-UHFFFAOYSA-N 0 0 179.223 0.756 10 0 ACAERN CCN(C)C[C@@H]([NH2+]C1CC1)C(=O)[O-] 45382483 167142267 /nfs/dbraw/zinc/14/22/67/167142267.db2.gz SASOUHXHKBXGJX-MRVPVSSYSA-N 0 0 186.255 0.143 10 0 ACAERN CCN(C)C(=O)c1cnnc(C)c1 307226277 167142335 /nfs/dbraw/zinc/14/23/35/167142335.db2.gz VNBSRYSKBAVESO-UHFFFAOYSA-N 0 0 179.223 0.877 10 0 ACAERN CCN(C)C(=O)c1cc(N)c[nH]1 36862741 167142540 /nfs/dbraw/zinc/14/25/40/167142540.db2.gz AXKHWJWXKISQOY-UHFFFAOYSA-N 0 0 167.212 0.689 10 0 ACAERN CCN(C)C(=O)c1cc(N)cc(N)c1 40302589 167142942 /nfs/dbraw/zinc/14/29/42/167142942.db2.gz HZYUPEOEBZTKBG-UHFFFAOYSA-N 0 0 193.250 0.943 10 0 ACAERN CCN(C)CC(=O)OC(C)C 43447000 167143012 /nfs/dbraw/zinc/14/30/12/167143012.db2.gz NPHGKXDXIAFCKF-UHFFFAOYSA-N 0 0 159.229 0.890 10 0 ACAERN CC[N@H+](C)C[C@@]1(C(=O)[O-])CCOC1 51287469 167143474 /nfs/dbraw/zinc/14/34/74/167143474.db2.gz IOJPQYRGHYGDQH-VIFPVBQESA-N 0 0 187.239 0.429 10 0 ACAERN CCN(C)Cc1cnnn1C 306469080 167143633 /nfs/dbraw/zinc/14/36/33/167143633.db2.gz TZAHWCFPPRUZFW-UHFFFAOYSA-N 0 0 154.217 0.267 10 0 ACAERN CCN(C)Cc1nnsc1NN 51147280 167144184 /nfs/dbraw/zinc/14/41/84/167144184.db2.gz XFPKWUREOXGCDW-UHFFFAOYSA-N 0 0 187.272 0.275 10 0 ACAERN CCN(C)C[C@](C)([NH2+]C)C(=O)[O-] 45264661 167144844 /nfs/dbraw/zinc/14/48/44/167144844.db2.gz NWKFVOBWDDRVDT-QMMMGPOBSA-N 0 0 174.244 0.001 10 0 ACAERN CCN(C)S(=O)(=O)CC1CC1 307756397 167145094 /nfs/dbraw/zinc/14/50/94/167145094.db2.gz HXBNKJNHENRRGN-UHFFFAOYSA-N 0 0 177.269 0.678 10 0 ACAERN CCN(C)C[C@H]([NH2+]C(C)C)C(=O)[O-] 45382471 167145711 /nfs/dbraw/zinc/14/57/11/167145711.db2.gz QHLQCASSQWWAIR-QMMMGPOBSA-N 0 0 188.271 0.389 10 0 ACAERN CC[N@H+](C)C[C@]1(C(=O)[O-])CCOC1 51287468 167145942 /nfs/dbraw/zinc/14/59/42/167145942.db2.gz IOJPQYRGHYGDQH-SECBINFHSA-N 0 0 187.239 0.429 10 0 ACAERN CCN(C)C[C@@](C)([NH2+]C)C(=O)[O-] 45264664 167147021 /nfs/dbraw/zinc/14/70/21/167147021.db2.gz NWKFVOBWDDRVDT-MRVPVSSYSA-N 0 0 174.244 0.001 10 0 ACAERN CCN(C)O 1706679 167147238 /nfs/dbraw/zinc/14/72/38/167147238.db2.gz RRUADNNEIGVWSQ-UHFFFAOYSA-N 0 0 75.111 0.327 10 0 ACAERN CCN(C)Cc1nnsc1N 50812762 167147517 /nfs/dbraw/zinc/14/75/17/167147517.db2.gz ZXLSEKXPVZLBBC-UHFFFAOYSA-N 0 0 172.257 0.572 10 0 ACAERN CCN(C)C[C@H]([NH2+]C1CC1)C(=O)[O-] 45382479 167147799 /nfs/dbraw/zinc/14/77/99/167147799.db2.gz SASOUHXHKBXGJX-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN CCN(C)S(=O)(=O)N1CC(C)C1 306495702 167147908 /nfs/dbraw/zinc/14/79/08/167147908.db2.gz QQTJBCFTJMDNCX-UHFFFAOYSA-N 0 0 192.284 0.135 10 0 ACAERN CCN(C)c1nnc(N)s1 39140552 167148560 /nfs/dbraw/zinc/14/85/60/167148560.db2.gz OETHHKYIMFTDAG-UHFFFAOYSA-N 0 0 158.230 0.576 10 0 ACAERN CCN(C)c1n[nH]c(=S)n1C 36865688 167148769 /nfs/dbraw/zinc/14/87/69/167148769.db2.gz PGJPTEDRBZBCMU-UHFFFAOYSA-N 0 0 172.257 0.934 10 0 ACAERN CCN(C)c1ccncn1 39052873 167148936 /nfs/dbraw/zinc/14/89/36/167148936.db2.gz JLRLUDJWOZSSEY-UHFFFAOYSA-N 0 0 137.186 0.933 10 0 ACAERN CCN(C)c1c(N)c(C)nn1C 36749270 167149069 /nfs/dbraw/zinc/14/90/69/167149069.db2.gz MGCOBVWSSSZIGO-UHFFFAOYSA-N 0 0 168.244 0.767 10 0 ACAERN CCN(C)c1ccc(N)nn1 59863488 167149306 /nfs/dbraw/zinc/14/93/06/167149306.db2.gz SETIUZLZQHXCIW-UHFFFAOYSA-N 0 0 152.201 0.515 10 0 ACAERN CCN(C)c1cncc(N)n1 72192516 167149426 /nfs/dbraw/zinc/14/94/26/167149426.db2.gz JCBZMVDPQWXCTE-UHFFFAOYSA-N 0 0 152.201 0.515 10 0 ACAERN CCN(C)c1ccc(C(N)=O)cc1N 35331353 167149468 /nfs/dbraw/zinc/14/94/68/167149468.db2.gz SIWYJQVGCQFZKU-UHFFFAOYSA-N 0 0 193.250 0.824 10 0 ACAERN CCN(C)n1c(=O)[nH]c2ccccc21 34077462 167149798 /nfs/dbraw/zinc/14/97/98/167149798.db2.gz DDIATWQAWJHOLZ-UHFFFAOYSA-N 0 0 191.234 0.917 10 0 ACAERN CCN(C)c1ccc(N)cc1C(N)=O 41046312 167150077 /nfs/dbraw/zinc/15/00/77/167150077.db2.gz PWEHTDRIGXFRAJ-UHFFFAOYSA-N 0 0 193.250 0.824 10 0 ACAERN CCN(C)c1ccc(N)c(C(N)=O)c1 41046313 167150088 /nfs/dbraw/zinc/15/00/88/167150088.db2.gz LPVHYWYJXDKSQV-UHFFFAOYSA-N 0 0 193.250 0.824 10 0 ACAERN CCN(C)c1ncc(N)cc1C(N)=O 42138902 167150349 /nfs/dbraw/zinc/15/03/49/167150349.db2.gz IKSYRRFCIPUHQL-UHFFFAOYSA-N 0 0 194.238 0.219 10 0 ACAERN CCN(C)c1c(CO)c(C)nn1C 37079070 167150364 /nfs/dbraw/zinc/15/03/64/167150364.db2.gz BKTMMISUEXJGLN-UHFFFAOYSA-N 0 0 183.255 0.677 10 0 ACAERN CC[N@@H+](C/C=C/C(=O)[O-])CCOC 51859736 167150690 /nfs/dbraw/zinc/15/06/90/167150690.db2.gz PKUUJYSWOWMPPG-SNAWJCMRSA-N 0 0 187.239 0.596 10 0 ACAERN CCN(C)c1nnc(C)n1C 306153316 167151300 /nfs/dbraw/zinc/15/13/00/167151300.db2.gz DXGFRNOIXDWMJJ-UHFFFAOYSA-N 0 0 154.217 0.580 10 0 ACAERN CCN(C)c1oc2c(oc[n+]2[O-])c1N 39126750 167151960 /nfs/dbraw/zinc/15/19/60/167151960.db2.gz WHNJFJDAZOJQIH-UHFFFAOYSA-N 0 0 197.194 0.698 10 0 ACAERN CCN(CC(=O)NC)[C@H](C)C(C)=O 50143096 167152725 /nfs/dbraw/zinc/15/27/25/167152725.db2.gz KQXGZICWZZLTLP-SSDOTTSWSA-N 0 0 186.255 0.032 10 0 ACAERN CCN(C=O)CCC(C)=O 39069237 167153344 /nfs/dbraw/zinc/15/33/44/167153344.db2.gz IUKRMXAOQFCKMO-UHFFFAOYSA-N 0 0 143.186 0.444 10 0 ACAERN CCN(CC(=O)NC)[C@H]1CCCC1=O 50143142 167153535 /nfs/dbraw/zinc/15/35/35/167153535.db2.gz TWUINKZBBHILSL-QMMMGPOBSA-N 0 0 198.266 0.176 10 0 ACAERN CCN(CC(=O)NC)[C@@H]1CCCC1=O 50143139 167154704 /nfs/dbraw/zinc/15/47/04/167154704.db2.gz TWUINKZBBHILSL-MRVPVSSYSA-N 0 0 198.266 0.176 10 0 ACAERN CCN(CC(=O)NC)[C@@H](C)C(C)=O 50143093 167155163 /nfs/dbraw/zinc/15/51/63/167155163.db2.gz KQXGZICWZZLTLP-ZETCQYMHSA-N 0 0 186.255 0.032 10 0 ACAERN CCN(C1CCCC1)S(N)(=O)=O 35773172 167155398 /nfs/dbraw/zinc/15/53/98/167155398.db2.gz ROOJVIULKIJJPM-UHFFFAOYSA-N 0 0 192.284 0.454 10 0 ACAERN CCN(CC(=O)OC)Cc1ncno1 49947586 167156015 /nfs/dbraw/zinc/15/60/15/167156015.db2.gz XPHNQJXYAQXOQF-UHFFFAOYSA-N 0 0 199.210 0.065 10 0 ACAERN CCN(CC(=O)OC)Cc1ccno1 50066238 167156284 /nfs/dbraw/zinc/15/62/84/167156284.db2.gz BLTCAAJIHXUFBW-UHFFFAOYSA-N 0 0 198.222 0.670 10 0 ACAERN CC[N@H+](CC(N)=S)[C@H](C)C(=O)[O-] 45063284 167156304 /nfs/dbraw/zinc/15/63/04/167156304.db2.gz OPEXJFSPPLWIMY-RXMQYKEDSA-N 0 0 190.268 0.068 10 0 ACAERN CCN(CC(=O)OC)CC(F)F 50066176 167156335 /nfs/dbraw/zinc/15/63/35/167156335.db2.gz DYZDUPXOGAKLCH-UHFFFAOYSA-N 0 0 181.182 0.746 10 0 ACAERN CCN(CC(N)=S)CC(F)F 45063444 167156619 /nfs/dbraw/zinc/15/66/19/167156619.db2.gz LVSWFYYZPQLGHX-UHFFFAOYSA-N 0 0 182.239 0.860 10 0 ACAERN CCN(CC(=O)OC)c1nccn1C 50607328 167156693 /nfs/dbraw/zinc/15/66/93/167156693.db2.gz TZLJESTUOVILQK-UHFFFAOYSA-N 0 0 197.238 0.419 10 0 ACAERN CCN(CC(=O)[O-])c1cc[nH+]cc1 38017406 167156718 /nfs/dbraw/zinc/15/67/18/167156718.db2.gz ZZZIPQXVKZZPHR-UHFFFAOYSA-N 0 0 180.207 0.993 10 0 ACAERN CCN(CC(N)=S)C(=O)C1CC1 45061417 167156938 /nfs/dbraw/zinc/15/69/38/167156938.db2.gz CPKBREDBSJVTLB-UHFFFAOYSA-N 0 0 186.280 0.531 10 0 ACAERN CCN(CC(C)C)S(N)(=O)=O 37112008 167156982 /nfs/dbraw/zinc/15/69/82/167156982.db2.gz IIEQTTNYHJSNCF-UHFFFAOYSA-N 0 0 180.273 0.168 10 0 ACAERN CCN(CC(N)=S)C(=O)OC 45062395 167157018 /nfs/dbraw/zinc/15/70/18/167157018.db2.gz WFNNBTPQNOHTTE-UHFFFAOYSA-N 0 0 176.241 0.361 10 0 ACAERN CCN(CC(N)=S)C(C)=O 34206933 167157301 /nfs/dbraw/zinc/15/73/01/167157301.db2.gz KDLOHZMKNXLBOV-UHFFFAOYSA-N 0 0 160.242 0.141 10 0 ACAERN CCN(CC(F)(F)F)C(N)=O 42767943 167157841 /nfs/dbraw/zinc/15/78/41/167157841.db2.gz PXDJICDPNHEHFH-UHFFFAOYSA-N 0 0 170.134 0.949 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@H](C)COC 42771370 167157896 /nfs/dbraw/zinc/15/78/96/167157896.db2.gz WSDSNWZVTUCHDH-SSDOTTSWSA-N 0 0 175.228 0.428 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@H]1CCC[C@@H]1O 38018076 167157981 /nfs/dbraw/zinc/15/79/81/167157981.db2.gz CIHFZCQYKPVTOD-YUMQZZPRSA-N 0 0 187.239 0.306 10 0 ACAERN CCN(CC(=O)OC)c1ncccn1 50086753 167158004 /nfs/dbraw/zinc/15/80/04/167158004.db2.gz UMRXTOMSPJQCNU-UHFFFAOYSA-N 0 0 195.222 0.476 10 0 ACAERN CC[N@H+](CC(C)C)C[C@H](N)C(=O)[O-] 43700024 167158217 /nfs/dbraw/zinc/15/82/17/167158217.db2.gz WKDUQCTYXDHNHU-QMMMGPOBSA-N 0 0 188.271 0.376 10 0 ACAERN CCN(CC(=O)OC)c1ccncn1 50086714 167158259 /nfs/dbraw/zinc/15/82/59/167158259.db2.gz OWHBNSOBXXLKFQ-UHFFFAOYSA-N 0 0 195.222 0.476 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@@H](C)COC 42771366 167158394 /nfs/dbraw/zinc/15/83/94/167158394.db2.gz WSDSNWZVTUCHDH-ZETCQYMHSA-N 0 0 175.228 0.428 10 0 ACAERN CCN(CC(N)=S)C(=O)C(C)C 45061351 167158523 /nfs/dbraw/zinc/15/85/23/167158523.db2.gz ZDWHSRWDARLLDA-UHFFFAOYSA-N 0 0 188.296 0.777 10 0 ACAERN CCN(CC(=O)OC)Cc1ncon1 50066241 167158551 /nfs/dbraw/zinc/15/85/51/167158551.db2.gz XXOZEGXYMRHGFR-UHFFFAOYSA-N 0 0 199.210 0.065 10 0 ACAERN CCN(CC(N)=O)c1ccccc1N 50454182 167158851 /nfs/dbraw/zinc/15/88/51/167158851.db2.gz AWTALSNJEFQGEU-UHFFFAOYSA-N 0 0 193.250 0.580 10 0 ACAERN CC[N@H+](CC(N)=S)[C@@H](C)C(=O)[O-] 45063282 167158925 /nfs/dbraw/zinc/15/89/25/167158925.db2.gz OPEXJFSPPLWIMY-YFKPBYRVSA-N 0 0 190.268 0.068 10 0 ACAERN CC[N@H+](CC(C)C)C[C@@H](N)C(=O)[O-] 43700025 167159070 /nfs/dbraw/zinc/15/90/70/167159070.db2.gz WKDUQCTYXDHNHU-MRVPVSSYSA-N 0 0 188.271 0.376 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@@H]1CCC[C@@H]1O 38018075 167159170 /nfs/dbraw/zinc/15/91/70/167159170.db2.gz CIHFZCQYKPVTOD-SFYZADRCSA-N 0 0 187.239 0.306 10 0 ACAERN CCN(CC(=O)OC)C(=O)OC 42528244 167159265 /nfs/dbraw/zinc/15/92/65/167159265.db2.gz HMHDLOUOBCNPTP-UHFFFAOYSA-N 0 0 175.184 0.248 10 0 ACAERN CCN(CC(=O)OC)c1cnccn1 50086750 167159463 /nfs/dbraw/zinc/15/94/63/167159463.db2.gz AGPMSMJAWRKKSZ-UHFFFAOYSA-N 0 0 195.222 0.476 10 0 ACAERN CCN(CC)C(=O)N1CC[C@H](O)C1 39215886 167159733 /nfs/dbraw/zinc/15/97/33/167159733.db2.gz UYXTVJGQJUGEIF-QMMMGPOBSA-N 0 0 186.255 0.515 10 0 ACAERN CCN(CC)C(=O)C1=NNC(=O)CC1 35128221 167159920 /nfs/dbraw/zinc/15/99/20/167159920.db2.gz JQZCUEKOVNZXAQ-UHFFFAOYSA-N 0 0 197.238 0.121 10 0 ACAERN CCN(CC)C(=O)NCCOC 36179300 167160115 /nfs/dbraw/zinc/16/01/15/167160115.db2.gz GNTOFRSNKCHANX-UHFFFAOYSA-N 0 0 174.244 0.684 10 0 ACAERN CCN(CC)C(=O)CC(N)=S 20433050 167160278 /nfs/dbraw/zinc/16/02/78/167160278.db2.gz MUPMQELBDHSRRA-UHFFFAOYSA-N 0 0 174.269 0.531 10 0 ACAERN CCN(CC)C(=O)N1CC[C@@H](O)C1 39215887 167160765 /nfs/dbraw/zinc/16/07/65/167160765.db2.gz UYXTVJGQJUGEIF-MRVPVSSYSA-N 0 0 186.255 0.515 10 0 ACAERN CCN(CC)C(=O)CCO 39392183 167160804 /nfs/dbraw/zinc/16/08/04/167160804.db2.gz CNFWEAQSFPUZEN-UHFFFAOYSA-N 0 0 145.202 0.237 10 0 ACAERN CCN(CC)C(=O)Cn1cc(N)cn1 19810528 167160827 /nfs/dbraw/zinc/16/08/27/167160827.db2.gz CXXSEEDEWHXBMK-UHFFFAOYSA-N 0 0 196.254 0.334 10 0 ACAERN CCN(CC)C(=O)Nc1cn(C)nn1 335763949 167160927 /nfs/dbraw/zinc/16/09/27/167160927.db2.gz NSMKZFUKKMMAQI-UHFFFAOYSA-N 0 0 197.242 0.689 10 0 ACAERN CCN(CC)C(=O)NCC(C)(C)O 36111299 167161038 /nfs/dbraw/zinc/16/10/38/167161038.db2.gz IAVBZJPZKCASQR-UHFFFAOYSA-N 0 0 188.271 0.809 10 0 ACAERN CCN(CC)C(=O)S(C)(=O)=O 2570856 167161269 /nfs/dbraw/zinc/16/12/69/167161269.db2.gz XRFGLFAEBISDIV-UHFFFAOYSA-N 0 0 179.241 0.493 10 0 in-vitro ACAERN CCN(CC)C(=O)NC(N)=O 5649624 167161488 /nfs/dbraw/zinc/16/14/88/167161488.db2.gz INJNMKQLHWZRQR-UHFFFAOYSA-N 0 0 159.189 0.117 10 0 ACAERN CCN(CC)C(=O)N1CC(=O)N(C)C1 335981440 167161529 /nfs/dbraw/zinc/16/15/29/167161529.db2.gz LSMXBUJFAPBGST-UHFFFAOYSA-N 0 0 199.254 0.180 10 0 ACAERN Cc1nc(N(C)C)ncc1CO 134379717 343942007 /nfs/dbraw/zinc/94/20/07/343942007.db2.gz NLQSLDDQKBFXDD-UHFFFAOYSA-N 0 0 167.212 0.343 10 0 ACAERN CCN(CC)C(=O)N[C@@H](C)CO 36111388 167161789 /nfs/dbraw/zinc/16/17/89/167161789.db2.gz XOTMNPBHIADOSS-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN CCN(CC)C(=O)NC 5845728 167162219 /nfs/dbraw/zinc/16/22/19/167162219.db2.gz CSAUXMDYLYBUNJ-UHFFFAOYSA-N 0 0 130.191 0.668 10 0 ACAERN CCN(CC)C(=O)NCCO 34092611 167162227 /nfs/dbraw/zinc/16/22/27/167162227.db2.gz KSDUDEOLYZWKPC-UHFFFAOYSA-N 0 0 160.217 0.030 10 0 ACAERN CCN(CC)C1=NC(=O)CS1 90450314 167162746 /nfs/dbraw/zinc/16/27/46/167162746.db2.gz UWPTWVKHUFJVNV-UHFFFAOYSA-N 0 0 172.253 0.958 10 0 ACAERN CCN(CC)C(=O)[C@@H]1O[C@H]1C 196340581 167162825 /nfs/dbraw/zinc/16/28/25/167162825.db2.gz ITRIUJHIHGRPCD-NKWVEPMBSA-N 0 0 157.213 0.642 10 0 ACAERN CCN(CC)C(=O)c1ccc(N)nn1 50697069 167162870 /nfs/dbraw/zinc/16/28/70/167162870.db2.gz OXSIYJSYPSMTIU-UHFFFAOYSA-N 0 0 194.238 0.541 10 0 ACAERN CCN(CC)C(=O)[C@H]1O[C@H]1C 39065171 167162878 /nfs/dbraw/zinc/16/28/78/167162878.db2.gz ITRIUJHIHGRPCD-BQBZGAKWSA-N 0 0 157.213 0.642 10 0 ACAERN CCN(CC)C(=O)c1c(N)n[nH]c1C 36939328 167162980 /nfs/dbraw/zinc/16/29/80/167162980.db2.gz BAHIIPQIAIFONM-UHFFFAOYSA-N 0 0 196.254 0.782 10 0 ACAERN CCN(CC)C(=O)c1n[nH]c(C)c1N 50305266 167162983 /nfs/dbraw/zinc/16/29/83/167162983.db2.gz WFVKSLCNDXDUHE-UHFFFAOYSA-N 0 0 196.254 0.782 10 0 ACAERN CCN(CC)C(=O)c1ccnn1N 90449470 167163029 /nfs/dbraw/zinc/16/30/29/167163029.db2.gz PHNCUTQSZMAEJV-UHFFFAOYSA-N 0 0 182.227 0.079 10 0 ACAERN CCN(CC)C(=O)c1nnn(C)c1C 335763437 167163071 /nfs/dbraw/zinc/16/30/71/167163071.db2.gz BSFMUMWUXPCLTJ-UHFFFAOYSA-N 0 0 196.254 0.606 10 0 ACAERN CCN(CC)C(=O)c1nonc1N 12411531 167163450 /nfs/dbraw/zinc/16/34/50/167163450.db2.gz MGMPBVNTZODUKS-UHFFFAOYSA-N 0 0 184.199 0.134 10 0 ACAERN CCN(CC)C(=O)[C@](C)([NH3+])C1CC1 37478692 167164087 /nfs/dbraw/zinc/16/40/87/167164087.db2.gz FKVNBEKMNIBVHC-SNVBAGLBSA-N 0 0 184.283 0.982 10 0 ACAERN CCN(CC)C(=O)[C@@H]1O[C@@H]1C 196340590 167164306 /nfs/dbraw/zinc/16/43/06/167164306.db2.gz ITRIUJHIHGRPCD-RNFRBKRXSA-N 0 0 157.213 0.642 10 0 ACAERN CCN(CC)C(=O)[C@H]1O[C@@H]1C 39065172 167164454 /nfs/dbraw/zinc/16/44/54/167164454.db2.gz ITRIUJHIHGRPCD-RQJHMYQMSA-N 0 0 157.213 0.642 10 0 ACAERN CCN(CC)C(=O)c1c[nH]nc1N 36939330 167164527 /nfs/dbraw/zinc/16/45/27/167164527.db2.gz NWSNDRCMKABYEW-UHFFFAOYSA-N 0 0 182.227 0.474 10 0 ACAERN CCN(CC)CC[NH2+][C@H](C)C(=O)[O-] 35388846 167165303 /nfs/dbraw/zinc/16/53/03/167165303.db2.gz NQOTVTOZUNRIDV-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN CCN(CC)CNC(C)=O 39375182 167165827 /nfs/dbraw/zinc/16/58/27/167165827.db2.gz CNWZHMODTNVEKM-UHFFFAOYSA-N 0 0 144.218 0.422 10 0 ACAERN CC[NH+](CC)CCCS(=O)(=O)[O-] 44831969 167167122 /nfs/dbraw/zinc/16/71/22/167167122.db2.gz PNKQDFUNKLOOSH-UHFFFAOYSA-N 0 0 195.284 0.606 10 0 ACAERN CCN(CC)CC[NH2+][C@@H](C)C(=O)[O-] 35388845 167167636 /nfs/dbraw/zinc/16/76/36/167167636.db2.gz NQOTVTOZUNRIDV-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN CCN(CC)C[C@@H](C)[NH2+]CC(=O)[O-] 45705758 167167745 /nfs/dbraw/zinc/16/77/45/167167745.db2.gz SHRBHFMTUPDHAN-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN CCN(CC)CC[NH2+]CCC(=O)[O-] 20303499 167168094 /nfs/dbraw/zinc/16/80/94/167168094.db2.gz SHAIMCKVUQHCJP-UHFFFAOYSA-N 0 0 188.271 0.393 10 0 ACAERN CC[NH+](CC)C[C@@](C)(N)C(=O)[O-] 45226407 167168760 /nfs/dbraw/zinc/16/87/60/167168760.db2.gz OKPOEKSXOYECBG-MRVPVSSYSA-N 0 0 174.244 0.130 10 0 ACAERN CCN(CC)C[C@H](C)[NH2+]CC(=O)[O-] 45705761 167169051 /nfs/dbraw/zinc/16/90/51/167169051.db2.gz SHRBHFMTUPDHAN-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN CCN(CC)C[C@@](C)([NH2+]C)C(=O)[O-] 45226550 167169165 /nfs/dbraw/zinc/16/91/65/167169165.db2.gz OSKOKAPJBVFADX-SECBINFHSA-N 0 0 188.271 0.391 10 0 ACAERN CC[NH+](CC)C[C@](C)(N)C(=O)[O-] 45226404 167169633 /nfs/dbraw/zinc/16/96/33/167169633.db2.gz OKPOEKSXOYECBG-QMMMGPOBSA-N 0 0 174.244 0.130 10 0 ACAERN CCN(CC)S(=O)(=O)CCCO 19780372 167170576 /nfs/dbraw/zinc/17/05/76/167170576.db2.gz NECHJKWHCPPYKM-UHFFFAOYSA-N 0 0 195.284 0.040 10 0 ACAERN CCN(CC)C[C@](C)([NH2+]C)C(=O)[O-] 45226546 167170883 /nfs/dbraw/zinc/17/08/83/167170883.db2.gz OSKOKAPJBVFADX-VIFPVBQESA-N 0 0 188.271 0.391 10 0 ACAERN CC[NH+](CC)CS(=O)[O-] 39080156 167171416 /nfs/dbraw/zinc/17/14/16/167171416.db2.gz ROOJQGJCQNQFPZ-UHFFFAOYSA-N 0 0 151.231 0.507 10 0 ACAERN CCN(CC)c1cc(=O)nc(N)[nH]1 58825092 167171868 /nfs/dbraw/zinc/17/18/68/167171868.db2.gz HJNYLWHTFLOBPI-UHFFFAOYSA-N 0 0 182.227 0.198 10 0 ACAERN CCN(CC)c1cc(N)[n+]([O-])c(N)c1 39117057 167172659 /nfs/dbraw/zinc/17/26/59/167172659.db2.gz YWDDLSTZKWZYFV-UHFFFAOYSA-N 0 0 196.254 0.331 10 0 ACAERN O=CC(=O)C1CCCC1 134166618 343935796 /nfs/dbraw/zinc/93/57/96/343935796.db2.gz JEJCFQHRMPCZRJ-UHFFFAOYSA-N 0 0 126.155 0.945 10 0 ACAERN CCN(CC)c1cc(C)[nH]c(=O)n1 34155832 167174145 /nfs/dbraw/zinc/17/41/45/167174145.db2.gz LWTYFELSUGJJCX-UHFFFAOYSA-N 0 0 181.239 0.925 10 0 ACAERN CCN(CC)c1ccc(CO)nn1 31978801 167174392 /nfs/dbraw/zinc/17/43/92/167174392.db2.gz LQZMMRKFIDTLLE-UHFFFAOYSA-N 0 0 181.239 0.815 10 0 ACAERN CCN(CC)c1nc(O)cc(=O)[nH]1 82473650 167175138 /nfs/dbraw/zinc/17/51/38/167175138.db2.gz QLQQHEHEBSZVAM-UHFFFAOYSA-N 0 0 183.211 0.322 10 0 ACAERN CCN(CC)c1ncnc(N)c1N 34103578 167175315 /nfs/dbraw/zinc/17/53/15/167175315.db2.gz BYVYXBSURBOLSI-UHFFFAOYSA-N 0 0 181.243 0.487 10 0 ACAERN CCN(CC)c1nc(C)nc(N)n1 34091835 167175572 /nfs/dbraw/zinc/17/55/72/167175572.db2.gz QJMQXZQNAIXQDQ-UHFFFAOYSA-N 0 0 181.243 0.608 10 0 ACAERN CC[C@@H](O)CN1CCCC(=O)C1 134209007 343936668 /nfs/dbraw/zinc/93/66/68/343936668.db2.gz MYCPGIMJISURKP-MRVPVSSYSA-N 0 0 171.240 0.422 10 0 ACAERN CCN(CC)c1nccc(=O)[nH]1 40887712 167176145 /nfs/dbraw/zinc/17/61/45/167176145.db2.gz ZRVKDGHDCOMYDX-UHFFFAOYSA-N 0 0 167.212 0.616 10 0 ACAERN CCN(CC)c1nc(=NN)cc[nH]1 51153551 167176439 /nfs/dbraw/zinc/17/64/39/167176439.db2.gz FJISBCZBZIARSE-UHFFFAOYSA-N 0 0 181.243 0.608 10 0 ACAERN CCN(CC)c1nc(F)nc(F)n1 34144353 167176513 /nfs/dbraw/zinc/17/65/13/167176513.db2.gz ODFKWRVVWVULGE-UHFFFAOYSA-N 0 0 188.181 0.996 10 0 ACAERN CCN(CC)c1ncc(N)cn1 39082260 167176543 /nfs/dbraw/zinc/17/65/43/167176543.db2.gz PBPMMSYJKWMSJI-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN CCN(CC)c1ccnc(N)n1 58826499 167176711 /nfs/dbraw/zinc/17/67/11/167176711.db2.gz YFWXXFFRDCTHNT-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN CCN(CC)c1nccc(N)n1 44263354 167176733 /nfs/dbraw/zinc/17/67/33/167176733.db2.gz CHFHGMSTTDQQMV-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN CCN(CC)c1ncc(N)c(=O)[nH]1 20387799 167176737 /nfs/dbraw/zinc/17/67/37/167176737.db2.gz RKXHITWURMXIFE-UHFFFAOYSA-N 0 0 182.227 0.198 10 0 ACAERN CCN(CC)c1ncnc(NC)c1N 40706809 167176944 /nfs/dbraw/zinc/17/69/44/167176944.db2.gz QJQBKJBREYSETA-UHFFFAOYSA-N 0 0 195.270 0.947 10 0 ACAERN CCN(CC)c1nc[nH]c(=O)c1N 40723304 167176988 /nfs/dbraw/zinc/17/69/88/167176988.db2.gz SHXGUOYFQVNVDL-UHFFFAOYSA-N 0 0 182.227 0.198 10 0 ACAERN CCN(CC)c1nc(=O)cc(N)[nH]1 40887700 167177069 /nfs/dbraw/zinc/17/70/69/167177069.db2.gz KQHYTSDEXCMGAO-UHFFFAOYSA-N 0 0 182.227 0.198 10 0 ACAERN CCN(CC)c1nsc(N)n1 20388053 167177081 /nfs/dbraw/zinc/17/70/81/167177081.db2.gz UUVNYORTJHWAAD-UHFFFAOYSA-N 0 0 172.257 0.967 10 0 ACAERN CCN(CC)c1cncc(N)n1 72192517 167177466 /nfs/dbraw/zinc/17/74/66/167177466.db2.gz MYQGNQCGEVPVOF-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN CCN(CC)c1[nH]c(=O)ncc1C 34224319 167177573 /nfs/dbraw/zinc/17/75/73/167177573.db2.gz HLCVYUHYLXHQCQ-UHFFFAOYSA-N 0 0 181.239 0.925 10 0 ACAERN CCN(CC)c1nc(C)[nH]c(=O)c1N 75599412 167177855 /nfs/dbraw/zinc/17/78/55/167177855.db2.gz YKVVBLSJWGKRGY-UHFFFAOYSA-N 0 0 196.254 0.507 10 0 ACAERN CC[N@H+](CCC(=O)[O-])[C@H](C)COC 44415790 167178577 /nfs/dbraw/zinc/17/85/77/167178577.db2.gz VEDOCBDOIOFDRI-MRVPVSSYSA-N 0 0 189.255 0.818 10 0 ACAERN CCN(CCC(N)=O)CC(F)(F)F 43639246 167179515 /nfs/dbraw/zinc/17/95/15/167179515.db2.gz RLVBUVQFEPOYFO-UHFFFAOYSA-N 0 0 198.188 0.746 10 0 ACAERN CCN(CCCO)N=O 5850123 167180047 /nfs/dbraw/zinc/18/00/47/167180047.db2.gz AFZQINPVUZQTKS-UHFFFAOYSA-N 0 0 132.163 0.372 10 0 ACAERN CC[N@@H+](CCC(=O)[O-])CCN(C)C 38024705 167180061 /nfs/dbraw/zinc/18/00/61/167180061.db2.gz LESNEUQLKAAMQO-UHFFFAOYSA-N 0 0 188.271 0.345 10 0 ACAERN CCN(CCC(N)=S)C(=O)OC 42452128 167180491 /nfs/dbraw/zinc/18/04/91/167180491.db2.gz WYCOABHPOFQFKZ-UHFFFAOYSA-N 0 0 190.268 0.751 10 0 ACAERN CC[N@H+](CCC(=O)[O-])[C@@H](C)COC 44415788 167181312 /nfs/dbraw/zinc/18/13/12/167181312.db2.gz VEDOCBDOIOFDRI-QMMMGPOBSA-N 0 0 189.255 0.818 10 0 ACAERN CCN(CCCCO)CC(=O)OC 50066209 167181552 /nfs/dbraw/zinc/18/15/52/167181552.db2.gz FOCNIFGSMABKLD-UHFFFAOYSA-N 0 0 189.255 0.254 10 0 ACAERN CCN(CCC(C)=O)CC(=O)NC 50143053 167181823 /nfs/dbraw/zinc/18/18/23/167181823.db2.gz OKTQWGLAGURJBD-UHFFFAOYSA-N 0 0 186.255 0.033 10 0 ACAERN CCN(CCC(N)=S)C(N)=O 42452118 167181840 /nfs/dbraw/zinc/18/18/40/167181840.db2.gz RHUFVCHSIBBIFU-UHFFFAOYSA-N 0 0 175.257 0.063 10 0 ACAERN CC[N@H+](CCO)C(C)(C)C(=O)[O-] 11951800 167183778 /nfs/dbraw/zinc/18/37/78/167183778.db2.gz IJTLGVHCISEOMM-UHFFFAOYSA-N 0 0 175.228 0.164 10 0 ACAERN CC[N@H+](CCO)C[C@@H](C)C(=O)[O-] 37900322 167184322 /nfs/dbraw/zinc/18/43/22/167184322.db2.gz ODDDSKROQGJYRS-SSDOTTSWSA-N 0 0 175.228 0.021 10 0 ACAERN CCN(CCN(CC)N=O)N=O 4743733 167184490 /nfs/dbraw/zinc/18/44/90/167184490.db2.gz OZTCCANDHYUXMW-UHFFFAOYSA-N 0 0 174.204 0.993 10 0 ACAERN CCN(CCO)C(=O)OC(C)C 44240429 167184706 /nfs/dbraw/zinc/18/47/06/167184706.db2.gz NSOITEVFGDEONB-UHFFFAOYSA-N 0 0 175.228 0.846 10 0 ACAERN CC[N@H+](CCO)C[C@H](C)C(=O)[O-] 37900323 167185325 /nfs/dbraw/zinc/18/53/25/167185325.db2.gz ODDDSKROQGJYRS-ZETCQYMHSA-N 0 0 175.228 0.021 10 0 ACAERN CCN(CCO)C(=O)OC 37863447 167186059 /nfs/dbraw/zinc/18/60/59/167186059.db2.gz FTAGLBQHTCCTOW-UHFFFAOYSA-N 0 0 147.174 0.067 10 0 ACAERN CCN(CCO)C(=O)c1cc(N)c[nH]1 37899841 167186356 /nfs/dbraw/zinc/18/63/56/167186356.db2.gz GQKNLFXCCNPGFR-UHFFFAOYSA-N 0 0 197.238 0.051 10 0 ACAERN CCN(CCO)c1cccnc1 201047232 167186839 /nfs/dbraw/zinc/18/68/39/167186839.db2.gz JBLXBTHMCVZDLE-UHFFFAOYSA-N 0 0 166.224 0.900 10 0 ACAERN CCN(CCO)c1ccc(C=O)o1 31973684 167186946 /nfs/dbraw/zinc/18/69/46/167186946.db2.gz BSDIMQWXNQFOJT-UHFFFAOYSA-N 0 0 183.207 0.911 10 0 ACAERN CC[N@H+](CCO)[C@H](C)CC(=O)[O-] 37900321 167187183 /nfs/dbraw/zinc/18/71/83/167187183.db2.gz IAPKSKISZIGIOX-SSDOTTSWSA-N 0 0 175.228 0.164 10 0 ACAERN CC[N@H+](CCO)[C@@H](C(=O)[O-])C(C)C 11863036 167187219 /nfs/dbraw/zinc/18/72/19/167187219.db2.gz QMZCBXZIPXLDOT-MRVPVSSYSA-N 0 0 189.255 0.410 10 0 ACAERN CC[N@H+](CCO)[C@@H](C)CC(=O)[O-] 37900320 167187416 /nfs/dbraw/zinc/18/74/16/167187416.db2.gz IAPKSKISZIGIOX-ZETCQYMHSA-N 0 0 175.228 0.164 10 0 ACAERN CC[N@H+](CCO)[C@H](C(=O)[O-])C(C)C 11863035 167187674 /nfs/dbraw/zinc/18/76/74/167187674.db2.gz QMZCBXZIPXLDOT-QMMMGPOBSA-N 0 0 189.255 0.410 10 0 ACAERN CCN(CCO)c1nccn1CC 50614479 167187986 /nfs/dbraw/zinc/18/79/86/167187986.db2.gz WILIDORDFMJRGN-UHFFFAOYSA-N 0 0 183.255 0.722 10 0 ACAERN CCN(CCO)c1ncc(N)cc1C 36241585 167188057 /nfs/dbraw/zinc/18/80/57/167188057.db2.gz LVFBKBZRDIAGAV-UHFFFAOYSA-N 0 0 195.266 0.791 10 0 ACAERN CCN(CCO)Cc1nccn1C 49754752 167188835 /nfs/dbraw/zinc/18/88/35/167188835.db2.gz HHMAKGDMSAGRBR-UHFFFAOYSA-N 0 0 183.255 0.234 10 0 ACAERN CCN(CCO)c1ccc(N)nc1 19952617 167188839 /nfs/dbraw/zinc/18/88/39/167188839.db2.gz ZDNYYYVFYNQFPT-UHFFFAOYSA-N 0 0 181.239 0.482 10 0 ACAERN C[C@@H](CCO)Nc1nc(N)ns1 134279241 343938642 /nfs/dbraw/zinc/93/86/42/343938642.db2.gz CAPYAOJWBWCWJJ-BYPYZUCNSA-N 0 0 188.256 0.303 10 0 ACAERN CCN(CCOC)c1ncc(N)cn1 42492517 167189836 /nfs/dbraw/zinc/18/98/36/167189836.db2.gz DUBXEFFDBJGZBH-UHFFFAOYSA-N 0 0 196.254 0.532 10 0 ACAERN CCN(COC(C)=O)N=O 5650343 167190202 /nfs/dbraw/zinc/19/02/02/167190202.db2.gz MMAVGZKLTAOVSO-UHFFFAOYSA-N 0 0 146.146 0.510 10 0 ACAERN Cc1c(N)ncnc1N[C@H](C)CCO 134281061 343938653 /nfs/dbraw/zinc/93/86/53/343938653.db2.gz TZXQKZHCLABSLH-ZCFIWIBFSA-N 0 0 196.254 0.550 10 0 ACAERN CCN(CCO)c1c(N)c(C)nn1C 37897203 167190535 /nfs/dbraw/zinc/19/05/35/167190535.db2.gz TVEBPKMNPVEQEK-UHFFFAOYSA-N 0 0 198.270 0.129 10 0 ACAERN CCN(C[C@@H]([NH2+]C)C(=O)[O-])C1CC1 45386119 167191128 /nfs/dbraw/zinc/19/11/28/167191128.db2.gz XPTOZBSTGBHFCD-MRVPVSSYSA-N 0 0 186.255 0.143 10 0 ACAERN CC[N@H+](C[C@](C)(N)C(=O)[O-])C(C)C 45265329 167191137 /nfs/dbraw/zinc/19/11/37/167191137.db2.gz VRROGUFQMOBCSJ-VIFPVBQESA-N 0 0 188.271 0.519 10 0 ACAERN CC[N@H+](C[C@@](C)(N)C(=O)[O-])C(C)C 45265332 167191308 /nfs/dbraw/zinc/19/13/08/167191308.db2.gz VRROGUFQMOBCSJ-SECBINFHSA-N 0 0 188.271 0.519 10 0 ACAERN CCN(C[C@H]([NH2+]C)C(=O)[O-])C(C)C 45383438 167191352 /nfs/dbraw/zinc/19/13/52/167191352.db2.gz YAAAOVPHBVLZLF-QMMMGPOBSA-N 0 0 188.271 0.389 10 0 ACAERN CCN(C[C@@H]1CCCO1)C(N)=S 42470018 167191508 /nfs/dbraw/zinc/19/15/08/167191508.db2.gz KDBPHQMJXDELGO-ZETCQYMHSA-N 0 0 188.296 0.731 10 0 ACAERN CCN(C[C@@H](C)O)c1cccnn1 206768043 167191705 /nfs/dbraw/zinc/19/17/05/167191705.db2.gz DVMNMKPINBGDIF-MRVPVSSYSA-N 0 0 181.239 0.684 10 0 ACAERN CCN(N)CC(C)C 32219611 167191925 /nfs/dbraw/zinc/19/19/25/167191925.db2.gz SRPRMXWUMUHGED-UHFFFAOYSA-N 0 0 116.208 0.838 10 0 ACAERN CC[N@H+](C[C@@H](N)C(=O)[O-])C(C)C 43700035 167192052 /nfs/dbraw/zinc/19/20/52/167192052.db2.gz PKTCDIWNZOMBNI-SSDOTTSWSA-N 0 0 174.244 0.129 10 0 ACAERN CC[N@H+](C[C@@](C)(N)C(=O)[O-])C1CC1 45267012 167192857 /nfs/dbraw/zinc/19/28/57/167192857.db2.gz MRUNJJHFYNZTLG-SECBINFHSA-N 0 0 186.255 0.273 10 0 ACAERN CCN(C[C@H](C)O)c1cccnn1 206768089 167192896 /nfs/dbraw/zinc/19/28/96/167192896.db2.gz DVMNMKPINBGDIF-QMMMGPOBSA-N 0 0 181.239 0.684 10 0 ACAERN CCN(C[C@H]([NH2+]C)C(=O)[O-])C1CC1 45386116 167193371 /nfs/dbraw/zinc/19/33/71/167193371.db2.gz XPTOZBSTGBHFCD-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN CC[N@H+](C[C@](C)(N)C(=O)[O-])C1CC1 45267009 167193614 /nfs/dbraw/zinc/19/36/14/167193614.db2.gz MRUNJJHFYNZTLG-VIFPVBQESA-N 0 0 186.255 0.273 10 0 ACAERN CCN(C[C@@H]([NH2+]C)C(=O)[O-])C(C)C 45383441 167193800 /nfs/dbraw/zinc/19/38/00/167193800.db2.gz YAAAOVPHBVLZLF-MRVPVSSYSA-N 0 0 188.271 0.389 10 0 ACAERN CC[N@H+](C[C@H](N)C(=O)[O-])C(C)C 43700034 167194279 /nfs/dbraw/zinc/19/42/79/167194279.db2.gz PKTCDIWNZOMBNI-ZETCQYMHSA-N 0 0 174.244 0.129 10 0 ACAERN CC[N@@H+]([C@@H](C)C(=O)[O-])[C@H](C)COC 42771377 167194934 /nfs/dbraw/zinc/19/49/34/167194934.db2.gz FBCQQFVQDYVVMF-SFYZADRCSA-N 0 0 189.255 0.816 10 0 ACAERN C[C@@H](CCO)Nc1cnc(N)cn1 134279332 343938675 /nfs/dbraw/zinc/93/86/75/343938675.db2.gz MNVSTPLXJMCRDC-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN CC[N@H+]([C@@H](C)COC)[C@@H](C)C(=O)[O-] 42771374 167195426 /nfs/dbraw/zinc/19/54/26/167195426.db2.gz FBCQQFVQDYVVMF-YUMQZZPRSA-N 0 0 189.255 0.816 10 0 ACAERN CCNC=CC(=O)OCC 16040780 167195461 /nfs/dbraw/zinc/19/54/61/167195461.db2.gz CWXQXBOCQOBFBI-AATRIKPKSA-N 0 0 143.186 0.673 10 0 ACAERN CCN([C@@H]1CCOC1)S(C)(=O)=O 306519596 167195848 /nfs/dbraw/zinc/19/58/48/167195848.db2.gz IZGVCJWJBBXBNM-SSDOTTSWSA-N 0 0 193.268 0.057 10 0 ACAERN CCN(N)c1ncccn1 253568852 167195890 /nfs/dbraw/zinc/19/58/90/167195890.db2.gz LSOWXXFQGUCHTC-UHFFFAOYSA-N 0 0 138.174 0.177 10 0 ACAERN CCN([C@H]1CCOC1)S(C)(=O)=O 306519601 167196021 /nfs/dbraw/zinc/19/60/21/167196021.db2.gz IZGVCJWJBBXBNM-ZETCQYMHSA-N 0 0 193.268 0.057 10 0 ACAERN CCN1C(=O)[C@@H]2CC[C@H]2C1=O 196258627 167197156 /nfs/dbraw/zinc/19/71/56/167197156.db2.gz AJPUBNAUUKKRIQ-PHDIDXHHSA-N 0 0 153.181 0.401 10 0 ACAERN CCN1CCC(=O)N(CC)C1=O 51784572 167197227 /nfs/dbraw/zinc/19/72/27/167197227.db2.gz NCKDEUOFTIBFGG-UHFFFAOYSA-N 0 0 170.212 0.681 10 0 ACAERN CCN1C(=O)[C@H]2CC[C@@H]2C1=O 196258619 167197263 /nfs/dbraw/zinc/19/72/63/167197263.db2.gz AJPUBNAUUKKRIQ-WDSKDSINSA-N 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167198795 /nfs/dbraw/zinc/19/87/95/167198795.db2.gz HHBUFODCZBOERD-ZCFIWIBFSA-N 0 0 170.212 0.583 10 0 ACAERN CCN1CCC(N)=NC1=O 39118754 167198932 /nfs/dbraw/zinc/19/89/32/167198932.db2.gz WJXOFKYZLOFVNR-UHFFFAOYSA-N 0 0 141.174 0.399 10 0 ACAERN CCN1C(=O)[C@@H](C(C)=O)[C@H]1C 39070168 167198994 /nfs/dbraw/zinc/19/89/94/167198994.db2.gz CEWINAKMVWFLOI-IYSWYEEDSA-N 0 0 155.197 0.442 10 0 ACAERN CCN1CC(=O)N(C)[C@H](C)C1 306428065 167199041 /nfs/dbraw/zinc/19/90/41/167199041.db2.gz LVHCLTDXDSMJJM-SSDOTTSWSA-N 0 0 156.229 0.169 10 0 ACAERN CCN1C(=O)[C@H]2CC[C@H]2C1=O 196258610 167199070 /nfs/dbraw/zinc/19/90/70/167199070.db2.gz AJPUBNAUUKKRIQ-OLQVQODUSA-N 0 0 153.181 0.401 10 0 ACAERN CCN1CC(=O)N(C[C@H]2C[C@H]2C)C1=O 336358691 167199082 /nfs/dbraw/zinc/19/90/82/167199082.db2.gz IHTQDUPUARLWMS-HTQZYQBOSA-N 0 0 196.250 0.927 10 0 ACAERN CCN1C(=O)N[C@H](CC2CC2)C1=O 307371392 167199108 /nfs/dbraw/zinc/19/91/08/167199108.db2.gz PYCHNMIRTGSXDF-SSDOTTSWSA-N 0 0 182.223 0.727 10 0 ACAERN 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IHTQDUPUARLWMS-YUMQZZPRSA-N 0 0 196.250 0.927 10 0 ACAERN CCN1C(=O)[C@H](C)N(C)C1=O 39080908 167199940 /nfs/dbraw/zinc/19/99/40/167199940.db2.gz JDEKWJQJLQHLBF-YFKPBYRVSA-N 0 0 156.185 0.289 10 0 ACAERN CCN1C=CN(C)[C@@H]1F 100228037 167200014 /nfs/dbraw/zinc/20/00/14/167200014.db2.gz CSWPXPFCPVKHQL-LURJTMIESA-N 0 0 130.166 0.978 10 0 ACAERN CCN1C(=O)[C@H](C(C)=O)[C@H]1C 39070170 167200141 /nfs/dbraw/zinc/20/01/41/167200141.db2.gz CEWINAKMVWFLOI-VDTYLAMSSA-N 0 0 155.197 0.442 10 0 ACAERN CCN1C(=O)c2cccc(N)c2C1=O 19278466 167200177 /nfs/dbraw/zinc/20/01/77/167200177.db2.gz QGOCMRQPPBKXBG-UHFFFAOYSA-N 0 0 190.202 0.885 10 0 ACAERN CCN1C(=O)[C@H](C(C)=O)[C@@H]1C 39070171 167200190 /nfs/dbraw/zinc/20/01/90/167200190.db2.gz CEWINAKMVWFLOI-FSPLSTOPSA-N 0 0 155.197 0.442 10 0 ACAERN CCN1CC(=O)N(C[C@H]2C[C@@H]2C)C1=O 336358692 167200365 /nfs/dbraw/zinc/20/03/65/167200365.db2.gz IHTQDUPUARLWMS-JGVFFNPUSA-N 0 0 196.250 0.927 10 0 ACAERN CCN1CCC(N)=CC1=O 62715418 167200617 /nfs/dbraw/zinc/20/06/17/167200617.db2.gz LJGUHVOBDMLHOT-UHFFFAOYSA-N 0 0 140.186 0.081 10 0 ACAERN CCN1CCC([NH2+]CC(=O)[O-])CC1 34959547 167201148 /nfs/dbraw/zinc/20/11/48/167201148.db2.gz FTZWAQOPPHOOEF-UHFFFAOYSA-N 0 0 186.255 0.145 10 0 ACAERN CCN1CCC([NH2+]C)(C(=O)[O-])CC1 37180690 167201505 /nfs/dbraw/zinc/20/15/05/167201505.db2.gz XJRZLAVLDPXFLR-UHFFFAOYSA-N 0 0 186.255 0.145 10 0 ACAERN CCN1CCCCNC1=O 23704326 167203331 /nfs/dbraw/zinc/20/33/31/167203331.db2.gz PLVMEMLCUCKKMH-UHFFFAOYSA-N 0 0 142.202 0.812 10 0 ACAERN CCN1CCCNC1=S 39238909 167203933 /nfs/dbraw/zinc/20/39/33/167203933.db2.gz OFNRWPJPKLGOSN-UHFFFAOYSA-N 0 0 144.243 0.587 10 0 ACAERN Cc1cnc(N)nc1N[C@H](C)CCO 134288480 343938760 /nfs/dbraw/zinc/93/87/60/343938760.db2.gz LVOMLRUFDOCRGR-SSDOTTSWSA-N 0 0 196.254 0.550 10 0 ACAERN CCN1CCC[C@H](OC(C)=O)C1=O 39090181 167206842 /nfs/dbraw/zinc/20/68/42/167206842.db2.gz FPQZUMVKQAUUKN-QMMMGPOBSA-N 0 0 185.223 0.560 10 0 ACAERN CCCc1n[nH]c(C(N)=O)c1N 22159901 167106194 /nfs/dbraw/zinc/10/61/94/167106194.db2.gz ZYUBHFQBCBGCTP-UHFFFAOYSA-N 0 0 168.200 0.043 10 0 ACAERN CCCc1cnn(O)c1[C@H]([NH3+])C(=O)[O-] 40845080 167106299 /nfs/dbraw/zinc/10/62/99/167106299.db2.gz SSPXLOGHCJIQFQ-LURJTMIESA-N 0 0 199.210 0.157 10 0 ACAERN CCCc1cncc(=O)[nH]1 44119920 167106385 /nfs/dbraw/zinc/10/63/85/167106385.db2.gz FTBHZQCOZFTYQM-UHFFFAOYSA-N 0 0 138.170 0.722 10 0 ACAERN CCCc1cnc2nc(N)nn2c1 75567443 167106404 /nfs/dbraw/zinc/10/64/04/167106404.db2.gz PUMRDNLLAVLVDX-UHFFFAOYSA-N 0 0 177.211 0.659 10 0 ACAERN CCN1CCN([C@@H](C)C(C)=O)CC1 35020955 167212021 /nfs/dbraw/zinc/21/20/21/167212021.db2.gz RDYAISGPAMENKC-VIFPVBQESA-N 0 0 184.283 0.601 10 0 ACAERN CCN1CCN([C@@H]2CCCC2=O)CC1 37332058 167212647 /nfs/dbraw/zinc/21/26/47/167212647.db2.gz PTUVSUPEHVCCOY-SNVBAGLBSA-N 0 0 196.294 0.746 10 0 ACAERN CCN1CCN(C2CC2)C(=O)C1 336552477 167212855 /nfs/dbraw/zinc/21/28/55/167212855.db2.gz DUBWIVANYSWDKS-UHFFFAOYSA-N 0 0 168.240 0.313 10 0 ACAERN CCN1CCN(CC)C1=S 1731644 167213273 /nfs/dbraw/zinc/21/32/73/167213273.db2.gz VLAZWTFELFNZTO-UHFFFAOYSA-N 0 0 158.270 0.929 10 0 ACAERN CCN1CCN(C(C)=O)C1=O 39070213 167213672 /nfs/dbraw/zinc/21/36/72/167213672.db2.gz PUKKDSCULPGICT-UHFFFAOYSA-N 0 0 156.185 0.290 10 0 ACAERN CC[NH+]1CCN(C/C=C/C(=O)[O-])CC1 51859339 167214676 /nfs/dbraw/zinc/21/46/76/167214676.db2.gz ZKWCJDNTTJBPJY-ONEGZZNKSA-N 0 0 198.266 0.265 10 0 ACAERN CCN1CCN2CCCC[C@@H]2C1=O 39114385 167214898 /nfs/dbraw/zinc/21/48/98/167214898.db2.gz DOUBBKZDLIHVMP-SECBINFHSA-N 0 0 182.267 0.703 10 0 ACAERN CCN1CCN([C@H](C)C(C)=O)CC1 35020956 167214985 /nfs/dbraw/zinc/21/49/85/167214985.db2.gz RDYAISGPAMENKC-SECBINFHSA-N 0 0 184.283 0.601 10 0 ACAERN CCN1CCN2CCCC[C@H]2C1=O 39114386 167214995 /nfs/dbraw/zinc/21/49/95/167214995.db2.gz DOUBBKZDLIHVMP-VIFPVBQESA-N 0 0 182.267 0.703 10 0 ACAERN CCN1CCN([C@H]2CCCC2=O)CC1 37332060 167215118 /nfs/dbraw/zinc/21/51/18/167215118.db2.gz PTUVSUPEHVCCOY-JTQLQIEISA-N 0 0 196.294 0.746 10 0 ACAERN CCN1CCN(C2CCC2)CC1=O 307376650 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/nfs/dbraw/zinc/24/60/75/167246075.db2.gz JBWMXKHVLWLGNT-UHFFFAOYSA-N 0 0 195.222 0.527 10 0 ACAERN CCNC(=O)N[C@H]1C[C@H]1C 122332330 167246088 /nfs/dbraw/zinc/24/60/88/167246088.db2.gz XMSJUROETALEMA-RITPCOANSA-N 0 0 142.202 0.714 10 0 ACAERN CCNC(=O)N[C@@H]1CC[C@H](OC)C1 231686593 167246138 /nfs/dbraw/zinc/24/61/38/167246138.db2.gz XPZKIOLEJRREHQ-SFYZADRCSA-N 0 0 186.255 0.873 10 0 ACAERN CCNC(=O)S 39366990 167246145 /nfs/dbraw/zinc/24/61/45/167246145.db2.gz MDPAAGYNXXEGKJ-UHFFFAOYSA-N 0 0 105.162 0.646 10 0 ACAERN CCNC(=O)Nc1cc[nH]n1 42414573 167246161 /nfs/dbraw/zinc/24/61/61/167246161.db2.gz MSOFUZILBDZOCO-UHFFFAOYSA-N 0 0 154.173 0.551 10 0 ACAERN CCNC(=O)Nc1cn(C)nc1OC 334495159 167246203 /nfs/dbraw/zinc/24/62/03/167246203.db2.gz DORITZXSRGUHLV-UHFFFAOYSA-N 0 0 198.226 0.570 10 0 ACAERN CCNC(=O)N[C@@H]1CCOC[C@@H]1C 300894059 167246222 /nfs/dbraw/zinc/24/62/22/167246222.db2.gz UWYUIIPKAWCKKC-JGVFFNPUSA-N 0 0 186.255 0.731 10 0 ACAERN Cc1nc(NN(C)C)[nH+]cc1C(=O)[O-] 134373797 343942056 /nfs/dbraw/zinc/94/20/56/343942056.db2.gz VHTVULCLLTVCBH-UHFFFAOYSA-N 0 0 196.210 0.372 10 0 ACAERN CCNC(=O)N[C@@H]1CC[C@@H](OC)C1 231686588 167246421 /nfs/dbraw/zinc/24/64/21/167246421.db2.gz XPZKIOLEJRREHQ-HTQZYQBOSA-N 0 0 186.255 0.873 10 0 ACAERN CCNC(=O)N[C@H]1CO[C@H](C)C1 335432729 167246593 /nfs/dbraw/zinc/24/65/93/167246593.db2.gz FCIQCXNMFLCUGL-RNFRBKRXSA-N 0 0 172.228 0.483 10 0 ACAERN CCNC(=O)N[C@H]1C[C@@H]1C 122331905 167246614 /nfs/dbraw/zinc/24/66/14/167246614.db2.gz XMSJUROETALEMA-WDSKDSINSA-N 0 0 142.202 0.714 10 0 ACAERN CCNC(=O)Nc1ccncc1N 62726027 167246620 /nfs/dbraw/zinc/24/66/20/167246620.db2.gz FRYBKDFGGWUYIK-UHFFFAOYSA-N 0 0 180.211 0.805 10 0 ACAERN CCNC(=O)[C@@H](C)Nc1cccnn1 52831147 167246628 /nfs/dbraw/zinc/24/66/28/167246628.db2.gz ICVLJZMBLSKYNO-SSDOTTSWSA-N 0 0 194.238 0.413 10 0 ACAERN CCNC(=O)N[C@H]1CCOC[C@@H]1C 300894086 167246670 /nfs/dbraw/zinc/24/66/70/167246670.db2.gz UWYUIIPKAWCKKC-YUMQZZPRSA-N 0 0 186.255 0.731 10 0 ACAERN CCNC(=O)N[C@H]1CCOC[C@H]1C 300894071 167246674 /nfs/dbraw/zinc/24/66/74/167246674.db2.gz UWYUIIPKAWCKKC-SFYZADRCSA-N 0 0 186.255 0.731 10 0 ACAERN CCNC(=O)N[C@@H]1C[C@@H]1C 122331653 167246869 /nfs/dbraw/zinc/24/68/69/167246869.db2.gz XMSJUROETALEMA-NTSWFWBYSA-N 0 0 142.202 0.714 10 0 ACAERN CCNC(=O)[C@@H](C)SCCO 35113020 167246901 /nfs/dbraw/zinc/24/69/01/167246901.db2.gz PEXRZBPDVDZILW-ZCFIWIBFSA-N 0 0 177.269 0.237 10 0 ACAERN CCNC(=O)N[C@@H]1COCC1(C)C 306406156 167247057 /nfs/dbraw/zinc/24/70/57/167247057.db2.gz XNBJDJDPRNDZHE-SSDOTTSWSA-N 0 0 186.255 0.731 10 0 ACAERN CCNC(=O)N[C@H]1CC[C@H](OC)C1 231686597 167247124 /nfs/dbraw/zinc/24/71/24/167247124.db2.gz XPZKIOLEJRREHQ-YUMQZZPRSA-N 0 0 186.255 0.873 10 0 ACAERN CCNC(=O)N[C@@H]1CO[C@@H](C)C1 335432727 167247161 /nfs/dbraw/zinc/24/71/61/167247161.db2.gz FCIQCXNMFLCUGL-BQBZGAKWSA-N 0 0 172.228 0.483 10 0 ACAERN CCNC(=O)Nc1ccon1 135818795 167247362 /nfs/dbraw/zinc/24/73/62/167247362.db2.gz DUMCOWOOQPGXDW-UHFFFAOYSA-N 0 0 155.157 0.816 10 0 ACAERN CCNC(=O)[C@@H](C)OC 34550088 167247523 /nfs/dbraw/zinc/24/75/23/167247523.db2.gz DTDJAFSNNWUGGM-RXMQYKEDSA-N 0 0 131.175 0.157 10 0 ACAERN CCNC(=O)N[C@@H]1C[C@H]1C 122332137 167247581 /nfs/dbraw/zinc/24/75/81/167247581.db2.gz XMSJUROETALEMA-PHDIDXHHSA-N 0 0 142.202 0.714 10 0 ACAERN CCNC(=O)[C@@H](C)N1CCC(=O)CC1 20309417 167247677 /nfs/dbraw/zinc/24/76/77/167247677.db2.gz COTFUZFGRBIKNA-MRVPVSSYSA-N 0 0 198.266 0.176 10 0 ACAERN CCNC(=O)Nc1ccc(N)nc1 61680610 167247701 /nfs/dbraw/zinc/24/77/01/167247701.db2.gz OVOXSLLQBTXQCS-UHFFFAOYSA-N 0 0 180.211 0.805 10 0 ACAERN CCNC(=O)N[C@H](C)CC(N)=S 50390726 167247764 /nfs/dbraw/zinc/24/77/64/167247764.db2.gz CJZGRWIZECEIEM-RXMQYKEDSA-N 0 0 189.284 0.370 10 0 ACAERN CCNC(=O)N[C@H]1COCC1(C)C 306406162 167247782 /nfs/dbraw/zinc/24/77/82/167247782.db2.gz XNBJDJDPRNDZHE-ZETCQYMHSA-N 0 0 186.255 0.731 10 0 ACAERN CCNC(=O)N[C@H]1CCCOC1 122776362 167247786 /nfs/dbraw/zinc/24/77/86/167247786.db2.gz HREOMBUGLLINND-ZETCQYMHSA-N 0 0 172.228 0.485 10 0 ACAERN CCNC(=O)N[C@H]1CCCC[C@H]1O 52003201 167247869 /nfs/dbraw/zinc/24/78/69/167247869.db2.gz ZTJXWTODKUIKCJ-JGVFFNPUSA-N 0 0 186.255 0.609 10 0 ACAERN CCNC(=O)Nc1ccnnc1C 306288360 167247871 /nfs/dbraw/zinc/24/78/71/167247871.db2.gz MNZHDPYLEKQZLR-UHFFFAOYSA-N 0 0 180.211 0.926 10 0 ACAERN CCNC(=O)Nc1nncs1 205627083 167247904 /nfs/dbraw/zinc/24/79/04/167247904.db2.gz ZPTTYODWXOJMOX-UHFFFAOYSA-N 0 0 172.213 0.680 10 0 ACAERN CCNC(=O)N[C@H]1CCOC1(C)C 306222291 167247909 /nfs/dbraw/zinc/24/79/09/167247909.db2.gz KIHHUMSUNVYMPZ-ZETCQYMHSA-N 0 0 186.255 0.873 10 0 ACAERN CCNC(=O)N[C@H]1CC12CC2 335045339 167247967 /nfs/dbraw/zinc/24/79/67/167247967.db2.gz RTENZJUTJKHZNK-LURJTMIESA-N 0 0 154.213 0.858 10 0 ACAERN CCNC(=O)Nc1cn[nH]c1 35764558 167247971 /nfs/dbraw/zinc/24/79/71/167247971.db2.gz MGLBUZPNPFZYIE-UHFFFAOYSA-N 0 0 154.173 0.551 10 0 ACAERN CCNC(=O)[C@@H](C)Nc1ccncn1 49217267 167247989 /nfs/dbraw/zinc/24/79/89/167247989.db2.gz ACWGROBXCXXKHE-SSDOTTSWSA-N 0 0 194.238 0.413 10 0 ACAERN CCNC(=O)[C@@H](C)NCC(F)(F)F 34937952 167248048 /nfs/dbraw/zinc/24/80/48/167248048.db2.gz ZYLSQECATSCCFG-RXMQYKEDSA-N 0 0 198.188 0.663 10 0 ACAERN CCNC(=O)N[C@@H]1CCOC[C@H]1C 300894050 167248161 /nfs/dbraw/zinc/24/81/61/167248161.db2.gz UWYUIIPKAWCKKC-HTQZYQBOSA-N 0 0 186.255 0.731 10 0 ACAERN CCNC(=O)Nc1nc(C)no1 127854981 167248164 /nfs/dbraw/zinc/24/81/64/167248164.db2.gz FWANEOVLBFDXTI-UHFFFAOYSA-N 0 0 170.172 0.519 10 0 ACAERN CCNC(=O)N[C@H]1CO[C@@H](C)C1 335432728 167248256 /nfs/dbraw/zinc/24/82/56/167248256.db2.gz FCIQCXNMFLCUGL-NKWVEPMBSA-N 0 0 172.228 0.483 10 0 ACAERN CCNC(=O)[C@@H](C)C(C)=O 39069265 167248262 /nfs/dbraw/zinc/24/82/62/167248262.db2.gz VWAZBWBFYOAMHH-YFKPBYRVSA-N 0 0 143.186 0.348 10 0 ACAERN CCNC(=O)[C@@H]1CCCC[C@H]1C(N)=O 33432919 167248552 /nfs/dbraw/zinc/24/85/52/167248552.db2.gz MAVAXRRENSHLOX-HTQZYQBOSA-N 0 0 198.266 0.414 10 0 ACAERN CCNC(=O)[C@H](O)c1ccc(F)cc1 57490185 167248607 /nfs/dbraw/zinc/24/86/07/167248607.db2.gz SYEASGVDYIYFFA-SECBINFHSA-N 0 0 197.209 0.995 10 0 ACAERN CCNC(=O)[C@@H](N)c1cccc(F)c1 83342489 167248687 /nfs/dbraw/zinc/24/86/87/167248687.db2.gz GTSDGGMEVVXISI-VIFPVBQESA-N 0 0 196.225 0.962 10 0 ACAERN CCNC(=O)[C@@](C)([NH3+])C1CC1 37478725 167248696 /nfs/dbraw/zinc/24/86/96/167248696.db2.gz BVPBINVNGAOBGZ-QMMMGPOBSA-N 0 0 156.229 0.250 10 0 ACAERN CCNC(=O)[C@H](N)c1ccco1 77262609 167248796 /nfs/dbraw/zinc/24/87/96/167248796.db2.gz AYSDWFDFUATHMJ-SSDOTTSWSA-N 0 0 168.196 0.416 10 0 ACAERN CCNC(=O)[C@@H]1CCCC[C@H]1CO 49805991 167248918 /nfs/dbraw/zinc/24/89/18/167248918.db2.gz MIEARGSHONBAHB-DTWKUNHWSA-N 0 0 185.267 0.921 10 0 ACAERN CCNC(=O)[C@H](N)c1cccs1 77271091 167249018 /nfs/dbraw/zinc/24/90/18/167249018.db2.gz OHXJUBJYXLGIIF-SSDOTTSWSA-N 0 0 184.264 0.884 10 0 ACAERN CCNC(=O)[C@@H](N)c1cccnc1 77267555 167249055 /nfs/dbraw/zinc/24/90/55/167249055.db2.gz IGVRPYWQQGGJCD-QMMMGPOBSA-N 0 0 179.223 0.218 10 0 ACAERN CCNC(=O)[C@H](C)C(C)=O 39069266 167249071 /nfs/dbraw/zinc/24/90/71/167249071.db2.gz VWAZBWBFYOAMHH-RXMQYKEDSA-N 0 0 143.186 0.348 10 0 ACAERN CCNC(=O)[C@@H](N)c1ccco1 77262613 167249075 /nfs/dbraw/zinc/24/90/75/167249075.db2.gz AYSDWFDFUATHMJ-ZETCQYMHSA-N 0 0 168.196 0.416 10 0 ACAERN CCNC(=O)[C@@H](N)c1ccncc1 77267564 167249083 /nfs/dbraw/zinc/24/90/83/167249083.db2.gz SDHHZFKHJOJXAZ-QMMMGPOBSA-N 0 0 179.223 0.218 10 0 ACAERN CCNC(=O)[C@@H](N)c1cccc(O)c1 83342103 167249132 /nfs/dbraw/zinc/24/91/32/167249132.db2.gz HWRQWIFTWDCLAC-VIFPVBQESA-N 0 0 194.234 0.528 10 0 ACAERN CCNC(=O)[C@H](C)SCCO 35113023 167249225 /nfs/dbraw/zinc/24/92/25/167249225.db2.gz PEXRZBPDVDZILW-LURJTMIESA-N 0 0 177.269 0.237 10 0 ACAERN CCNC(=O)[C@H](N)c1cccc(F)c1 83342488 167249249 /nfs/dbraw/zinc/24/92/49/167249249.db2.gz GTSDGGMEVVXISI-SECBINFHSA-N 0 0 196.225 0.962 10 0 ACAERN CCNC(=O)[C@@H]1CCN(C(=O)CC)C1 334183034 167249356 /nfs/dbraw/zinc/24/93/56/167249356.db2.gz GEWDUNTZMIBXAM-MRVPVSSYSA-N 0 0 198.266 0.381 10 0 ACAERN CCNC(=O)[C@@H]1CCc2cncn2C1 334349456 167249399 /nfs/dbraw/zinc/24/93/99/167249399.db2.gz ADBSVHFYPVLXDQ-MRVPVSSYSA-N 0 0 193.250 0.582 10 0 ACAERN CCNC(=O)[C@H](N)c1ccncc1 77267560 167249436 /nfs/dbraw/zinc/24/94/36/167249436.db2.gz SDHHZFKHJOJXAZ-MRVPVSSYSA-N 0 0 179.223 0.218 10 0 ACAERN CCNC(=O)[C@@H](N)c1cccs1 77271096 167249452 /nfs/dbraw/zinc/24/94/52/167249452.db2.gz OHXJUBJYXLGIIF-ZETCQYMHSA-N 0 0 184.264 0.884 10 0 ACAERN CCNC(=O)[C@H](N)c1ccccc1F 83342486 167249507 /nfs/dbraw/zinc/24/95/07/167249507.db2.gz KSXIMEZSPVVYCZ-SECBINFHSA-N 0 0 196.225 0.962 10 0 ACAERN CCNC(=O)[C@@H]1CCCC[C@@H]1CO 49805989 167249570 /nfs/dbraw/zinc/24/95/70/167249570.db2.gz MIEARGSHONBAHB-RKDXNWHRSA-N 0 0 185.267 0.921 10 0 ACAERN CCNC(=O)[C@H](N)c1ccccn1 77267539 167249666 /nfs/dbraw/zinc/24/96/66/167249666.db2.gz AUTKYIQPPJTKSV-MRVPVSSYSA-N 0 0 179.223 0.218 10 0 ACAERN CCNC(=O)[C@@H](O)c1ccco1 2000514 167249724 /nfs/dbraw/zinc/24/97/24/167249724.db2.gz IKWNXBMYMBMNKP-ZETCQYMHSA-N 0 0 169.180 0.449 10 0 ACAERN CCNC(=O)[C@H](N)c1cccnc1 77267550 167249825 /nfs/dbraw/zinc/24/98/25/167249825.db2.gz IGVRPYWQQGGJCD-MRVPVSSYSA-N 0 0 179.223 0.218 10 0 ACAERN CCNC(=O)[C@@](C)([NH3+])c1ccccc1 52880977 167249878 /nfs/dbraw/zinc/24/98/78/167249878.db2.gz CPWXJCIPRSXENF-NSHDSACASA-N 0 0 192.262 0.997 10 0 ACAERN CCNC(=O)[C@H](C)Nc1cccnn1 52831149 167249913 /nfs/dbraw/zinc/24/99/13/167249913.db2.gz ICVLJZMBLSKYNO-ZETCQYMHSA-N 0 0 194.238 0.413 10 0 ACAERN CCNC(=O)[C@@H](N)c1ccccc1F 83342487 167249940 /nfs/dbraw/zinc/24/99/40/167249940.db2.gz KSXIMEZSPVVYCZ-VIFPVBQESA-N 0 0 196.225 0.962 10 0 ACAERN CCNC(=O)[C@@H]1CCCO[C@H]1C 306428883 167249947 /nfs/dbraw/zinc/24/99/47/167249947.db2.gz NOGNYBKIWJVXEL-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CCNC(=O)[C@H](C)OC 34550089 167249978 /nfs/dbraw/zinc/24/99/78/167249978.db2.gz DTDJAFSNNWUGGM-YFKPBYRVSA-N 0 0 131.175 0.157 10 0 ACAERN CCNC(=O)[C@H](O)C1CCC1 335572362 167250009 /nfs/dbraw/zinc/25/00/09/167250009.db2.gz GTRWKSBCLZUVOL-SSDOTTSWSA-N 0 0 157.213 0.284 10 0 ACAERN CCNC(=O)[C@@H]1CCCO[C@@H]1C 306428882 167250018 /nfs/dbraw/zinc/25/00/18/167250018.db2.gz NOGNYBKIWJVXEL-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN CCNC(=O)[C@H](N)c1cccc(O)c1 83342102 167250044 /nfs/dbraw/zinc/25/00/44/167250044.db2.gz HWRQWIFTWDCLAC-SECBINFHSA-N 0 0 194.234 0.528 10 0 ACAERN CCNC(=O)[C@@H](O)c1ccccc1 39242561 167250074 /nfs/dbraw/zinc/25/00/74/167250074.db2.gz HSXFVHLMNNGPBN-VIFPVBQESA-N 0 0 179.219 0.856 10 0 ACAERN CCNC(=O)[C@@](C)(O)C1CC1 306429726 167250089 /nfs/dbraw/zinc/25/00/89/167250089.db2.gz FENKFCJBVWFXQM-QMMMGPOBSA-N 0 0 157.213 0.284 10 0 ACAERN CCNC(=O)[C@H](C)NCC(F)(F)F 34937953 167250139 /nfs/dbraw/zinc/25/01/39/167250139.db2.gz ZYLSQECATSCCFG-YFKPBYRVSA-N 0 0 198.188 0.663 10 0 ACAERN CCNC(=O)[C@@H](N)c1ccccn1 77267544 167250523 /nfs/dbraw/zinc/25/05/23/167250523.db2.gz AUTKYIQPPJTKSV-QMMMGPOBSA-N 0 0 179.223 0.218 10 0 ACAERN CCNC(=O)[C@H](C)Nc1ccncn1 49217271 167250543 /nfs/dbraw/zinc/25/05/43/167250543.db2.gz ACWGROBXCXXKHE-ZETCQYMHSA-N 0 0 194.238 0.413 10 0 ACAERN CCNC(=O)[C@H](C)N1CCC(=O)CC1 20309420 167250729 /nfs/dbraw/zinc/25/07/29/167250729.db2.gz COTFUZFGRBIKNA-QMMMGPOBSA-N 0 0 198.266 0.176 10 0 ACAERN CCNC(=O)[C@@H]1CCCc2nc[nH]c21 336043696 167250781 /nfs/dbraw/zinc/25/07/81/167250781.db2.gz CHAPKDJPXXOUGX-SSDOTTSWSA-N 0 0 193.250 0.966 10 0 ACAERN CCNC(=O)[C@@H](O)c1ccc(F)cc1 57490186 167250855 /nfs/dbraw/zinc/25/08/55/167250855.db2.gz SYEASGVDYIYFFA-VIFPVBQESA-N 0 0 197.209 0.995 10 0 ACAERN CCNC(=O)[C@@H]1CCCC[C@@H]1C(N)=O 33432917 167250873 /nfs/dbraw/zinc/25/08/73/167250873.db2.gz MAVAXRRENSHLOX-JGVFFNPUSA-N 0 0 198.266 0.414 10 0 ACAERN CCNC(=O)[C@H](O)c1ccco1 2000513 167250939 /nfs/dbraw/zinc/25/09/39/167250939.db2.gz IKWNXBMYMBMNKP-SSDOTTSWSA-N 0 0 169.180 0.449 10 0 ACAERN CCNC(=O)[C@@H]1CC=C[C@H]1O 39065005 167250975 /nfs/dbraw/zinc/25/09/75/167250975.db2.gz LXBSUVZBSKYVKS-RNFRBKRXSA-N 0 0 155.197 0.060 10 0 ACAERN CCNC(=O)[C@@H](O)C1CCC1 335572363 167251038 /nfs/dbraw/zinc/25/10/38/167251038.db2.gz GTRWKSBCLZUVOL-ZETCQYMHSA-N 0 0 157.213 0.284 10 0 ACAERN CCNC(=O)[C@@H]1CCCc2n[nH]cc21 335712585 167251049 /nfs/dbraw/zinc/25/10/49/167251049.db2.gz BSYXUVORHHHHTQ-SSDOTTSWSA-N 0 0 193.250 0.966 10 0 ACAERN CCNC(=O)[C@H]1CCCC[C@@H]1CO 49805990 167251256 /nfs/dbraw/zinc/25/12/56/167251256.db2.gz MIEARGSHONBAHB-BDAKNGLRSA-N 0 0 185.267 0.921 10 0 ACAERN CCNC(=O)c1ccc(NC)nn1 50726022 167251262 /nfs/dbraw/zinc/25/12/62/167251262.db2.gz FTZGQTRLAUXPGX-UHFFFAOYSA-N 0 0 180.211 0.268 10 0 ACAERN CCNC(=O)c1cc(N)c[nH]1 36860922 167251410 /nfs/dbraw/zinc/25/14/10/167251410.db2.gz CXDJWAFZRCRTRS-UHFFFAOYSA-N 0 0 153.185 0.347 10 0 ACAERN CCNC(=O)c1cc(N)cn1C 36860925 167251684 /nfs/dbraw/zinc/25/16/84/167251684.db2.gz NAQGXCFQTVOMCP-UHFFFAOYSA-N 0 0 167.212 0.357 10 0 ACAERN CCNC(=O)c1[nH]nc(C(C)C)c1N 50309603 167251731 /nfs/dbraw/zinc/25/17/31/167251731.db2.gz CVNAMYMOJVBOLO-UHFFFAOYSA-N 0 0 196.254 0.865 10 0 ACAERN CCNC(=O)c1c(C)c(N)c[nH]c1=O 77295733 167251780 /nfs/dbraw/zinc/25/17/80/167251780.db2.gz QVBNGOMPIWGUJB-UHFFFAOYSA-N 0 0 195.222 0.015 10 0 ACAERN CCNC(=O)[C@](C)([NH3+])c1ccccc1 52880976 167251824 /nfs/dbraw/zinc/25/18/24/167251824.db2.gz CPWXJCIPRSXENF-LLVKDONJSA-N 0 0 192.262 0.997 10 0 ACAERN CCNC(=O)[C@H]1CCCC[C@H]1CO 49805992 167251859 /nfs/dbraw/zinc/25/18/59/167251859.db2.gz MIEARGSHONBAHB-IUCAKERBSA-N 0 0 185.267 0.921 10 0 ACAERN CCNC(=O)c1cc(C)nc(C)n1 307747709 167251935 /nfs/dbraw/zinc/25/19/35/167251935.db2.gz ZMQDLVDDJAGOOQ-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN CCNC(=O)[C@H]1CCCO[C@H]1C 306428885 167251971 /nfs/dbraw/zinc/25/19/71/167251971.db2.gz NOGNYBKIWJVXEL-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN CCNC(=O)[C@](C)([NH3+])C1CC1 37478724 167252027 /nfs/dbraw/zinc/25/20/27/167252027.db2.gz BVPBINVNGAOBGZ-MRVPVSSYSA-N 0 0 156.229 0.250 10 0 ACAERN CCNC(=O)c1cc(N)cc(N)c1 40292359 167252070 /nfs/dbraw/zinc/25/20/70/167252070.db2.gz OAUSFIHPUAMOAM-UHFFFAOYSA-N 0 0 179.223 0.601 10 0 ACAERN CCNC(=O)c1ccccc1NN 51095708 167252111 /nfs/dbraw/zinc/25/21/11/167252111.db2.gz MZYVCOKMFPGUBK-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN CCNC(=O)c1cc(C)nn1CC 40770533 167252151 /nfs/dbraw/zinc/25/21/51/167252151.db2.gz ONEOSWMJGYLDRV-UHFFFAOYSA-N 0 0 181.239 0.961 10 0 ACAERN CCNC(=O)[C@H]1CCCc2nc[nH]c21 336043697 167252176 /nfs/dbraw/zinc/25/21/76/167252176.db2.gz CHAPKDJPXXOUGX-ZETCQYMHSA-N 0 0 193.250 0.966 10 0 ACAERN CCNC(=O)c1cc(C)cc(=O)[nH]1 307406479 167252248 /nfs/dbraw/zinc/25/22/48/167252248.db2.gz KLFJCGAUFUAFMJ-UHFFFAOYSA-N 0 0 180.207 0.845 10 0 ACAERN CCNC(=O)c1ccc(C)nc1N 76904577 167252387 /nfs/dbraw/zinc/25/23/87/167252387.db2.gz VZMBLGZCCQMKRU-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN CCNC(=O)c1cc(NN)ccn1 35673876 167252403 /nfs/dbraw/zinc/25/24/03/167252403.db2.gz ZRJVNYRZSSWGNM-UHFFFAOYSA-N 0 0 180.211 0.117 10 0 ACAERN CCNC(=O)c1cccc2ncnn12 334274170 167252489 /nfs/dbraw/zinc/25/24/89/167252489.db2.gz AWENZRLHCDUQDP-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN CCNC(=O)c1cc(F)c[nH]1 307345082 167252536 /nfs/dbraw/zinc/25/25/36/167252536.db2.gz AAZLZZXDZJNCFL-UHFFFAOYSA-N 0 0 156.160 0.904 10 0 ACAERN CCNC(=O)c1c(C)n[nH]c1C 36164914 167252587 /nfs/dbraw/zinc/25/25/87/167252587.db2.gz HXUFYHXGQIGXIN-UHFFFAOYSA-N 0 0 167.212 0.776 10 0 ACAERN CCNC(=O)[C@H]1CCCc2n[nH]cc21 335712593 167252650 /nfs/dbraw/zinc/25/26/50/167252650.db2.gz BSYXUVORHHHHTQ-ZETCQYMHSA-N 0 0 193.250 0.966 10 0 ACAERN CCNC(=O)c1cc(N)cn1CC 36860923 167252709 /nfs/dbraw/zinc/25/27/09/167252709.db2.gz MSWZECFXNJBXPB-UHFFFAOYSA-N 0 0 181.239 0.840 10 0 ACAERN CCNC(=O)c1cc(NC)ccn1 35673952 167252746 /nfs/dbraw/zinc/25/27/46/167252746.db2.gz QVIPDGQOPCZHBZ-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CCNC(=O)c1ccc(N)cc1N 40292358 167252767 /nfs/dbraw/zinc/25/27/67/167252767.db2.gz IGVXNMNZCHTKIU-UHFFFAOYSA-N 0 0 179.223 0.601 10 0 ACAERN CCNC(=O)[C@H]1CCCC[C@@H]1C(N)=O 33432918 167252789 /nfs/dbraw/zinc/25/27/89/167252789.db2.gz MAVAXRRENSHLOX-YUMQZZPRSA-N 0 0 198.266 0.414 10 0 ACAERN CCNC(=O)c1cc(C)nc(N)n1 58084792 167252802 /nfs/dbraw/zinc/25/28/02/167252802.db2.gz UMTHRZRFJUDODI-UHFFFAOYSA-N 0 0 180.211 0.117 10 0 ACAERN CCNC(=O)c1cccc(NC)n1 51069295 167252812 /nfs/dbraw/zinc/25/28/12/167252812.db2.gz CRLPFRQKEGOACL-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CCNC(=O)c1ccc(NN)cc1 51095707 167252902 /nfs/dbraw/zinc/25/29/02/167252902.db2.gz QTNMFXCTNYUQPM-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN CCNC(=O)[C@](C)(O)C1CC1 306429725 167252953 /nfs/dbraw/zinc/25/29/53/167252953.db2.gz FENKFCJBVWFXQM-MRVPVSSYSA-N 0 0 157.213 0.284 10 0 ACAERN CCNC(=O)c1ccc(=O)n(C)c1 196540673 167252982 /nfs/dbraw/zinc/25/29/82/167252982.db2.gz HFGXECXJIPFYEF-UHFFFAOYSA-N 0 0 180.207 0.135 10 0 ACAERN CCNC(=O)c1ccc(N)o1 105515405 167252984 /nfs/dbraw/zinc/25/29/84/167252984.db2.gz BXNZMLTXHPDEQF-UHFFFAOYSA-N 0 0 154.169 0.612 10 0 ACAERN CCNC(=O)c1c(C)noc1N 40541960 167253019 /nfs/dbraw/zinc/25/30/19/167253019.db2.gz OTJPWQFKKQMAGV-UHFFFAOYSA-N 0 0 169.184 0.315 10 0 ACAERN CCNC(=O)[C@H]1CCc2cncn2C1 334349459 167253110 /nfs/dbraw/zinc/25/31/10/167253110.db2.gz ADBSVHFYPVLXDQ-QMMMGPOBSA-N 0 0 193.250 0.582 10 0 ACAERN CCNC(=O)c1cc(C(N)=O)cn1C 336180138 167253218 /nfs/dbraw/zinc/25/32/18/167253218.db2.gz YIHFICLUXIRCFE-UHFFFAOYSA-N 0 0 195.222 0.658 10 0 ACAERN CCNC(=O)[C@H]1CCCC[C@H]1C(N)=O 33432920 167253229 /nfs/dbraw/zinc/25/32/29/167253229.db2.gz MAVAXRRENSHLOX-SFYZADRCSA-N 0 0 198.266 0.414 10 0 ACAERN CCNC(=O)c1ccc(N)c(N)c1 34537855 167253360 /nfs/dbraw/zinc/25/33/60/167253360.db2.gz MSEFMVYFRPWCMN-UHFFFAOYSA-N 0 0 179.223 0.601 10 0 ACAERN CCNC(=O)c1cnc(C)[nH]1 306422040 167253380 /nfs/dbraw/zinc/25/33/80/167253380.db2.gz AIJHZNVROSYOPV-UHFFFAOYSA-N 0 0 153.185 0.468 10 0 ACAERN CCNC(=O)c1cc(CC)n[nH]1 307142386 167253398 /nfs/dbraw/zinc/25/33/98/167253398.db2.gz FAAZPURXFJYCCB-UHFFFAOYSA-N 0 0 167.212 0.722 10 0 ACAERN CCNC(=O)c1ccc(N(C)C)cn1 335841868 167253457 /nfs/dbraw/zinc/25/34/57/167253457.db2.gz HIMUUNNALUIDHD-UHFFFAOYSA-N 0 0 193.250 0.897 10 0 ACAERN CCNC(=O)[C@H]1CCCO[C@@H]1C 306428884 167253609 /nfs/dbraw/zinc/25/36/09/167253609.db2.gz NOGNYBKIWJVXEL-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN CCNC(=O)[C@H]1CCN(C(=O)CC)C1 334183040 167253658 /nfs/dbraw/zinc/25/36/58/167253658.db2.gz GEWDUNTZMIBXAM-QMMMGPOBSA-N 0 0 198.266 0.381 10 0 ACAERN CCNC(=O)c1cccc(NN)n1 51095703 167253668 /nfs/dbraw/zinc/25/36/68/167253668.db2.gz OMJGRWSTCDCFOU-UHFFFAOYSA-N 0 0 180.211 0.117 10 0 ACAERN CCNC(=O)c1n[nH]c(C)c1C 306370111 167253697 /nfs/dbraw/zinc/25/36/97/167253697.db2.gz IOYGIAYURRHDLN-UHFFFAOYSA-N 0 0 167.212 0.776 10 0 ACAERN CCNC(=O)c1ccc[nH]c1=O 38949285 167253707 /nfs/dbraw/zinc/25/37/07/167253707.db2.gz HFTPIHRXMYZXCF-UHFFFAOYSA-N 0 0 166.180 0.125 10 0 ACAERN CCNC(=O)c1cc(N)cnc1C 38094799 167253758 /nfs/dbraw/zinc/25/37/58/167253758.db2.gz WWHQZBQKMZNHQE-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN CCNC(=O)c1cc(C)[nH]c(=O)c1 307674939 167253873 /nfs/dbraw/zinc/25/38/73/167253873.db2.gz CZXLCEQLZJYEOH-UHFFFAOYSA-N 0 0 180.207 0.845 10 0 ACAERN CCNC(=O)c1[nH]nc(CC)c1N 50306742 167253884 /nfs/dbraw/zinc/25/38/84/167253884.db2.gz XNUCDYZBTNRZQF-UHFFFAOYSA-N 0 0 182.227 0.304 10 0 ACAERN CCNC(=O)c1c(N)n[nH]c1C 36939375 167253889 /nfs/dbraw/zinc/25/38/89/167253889.db2.gz HWGBXLSDSZZUME-UHFFFAOYSA-N 0 0 168.200 0.050 10 0 ACAERN CCNC(=O)c1cc(N)ccc1O 75569938 167253902 /nfs/dbraw/zinc/25/39/02/167253902.db2.gz SVFBRDOVQXJGLL-UHFFFAOYSA-N 0 0 180.207 0.724 10 0 ACAERN CCNC(=O)c1cc(C(N)=O)cs1 307335485 167253930 /nfs/dbraw/zinc/25/39/30/167253930.db2.gz BFYUEUYOUMNARA-UHFFFAOYSA-N 0 0 198.247 0.597 10 0 ACAERN CCNC(=O)c1[nH]nc(C)c1N 50305281 167253933 /nfs/dbraw/zinc/25/39/33/167253933.db2.gz ZSLNCSMZHAWTAP-UHFFFAOYSA-N 0 0 168.200 0.050 10 0 ACAERN CCNC(=O)c1cccnc1NC 50725984 167254076 /nfs/dbraw/zinc/25/40/76/167254076.db2.gz AWDVFPVNCGHCGM-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CCNC(=O)c1sc(CN)nc1C 49812017 167254289 /nfs/dbraw/zinc/25/42/89/167254289.db2.gz LSHVVBBXNXUQMV-UHFFFAOYSA-N 0 0 199.279 0.660 10 0 ACAERN CCNC(=O)c1nc(C)c(C)[nH]c1=O 335902965 167254534 /nfs/dbraw/zinc/25/45/34/167254534.db2.gz PNKBFOCREVAWMC-UHFFFAOYSA-N 0 0 195.222 0.549 10 0 ACAERN CCNC(=O)c1ncccc1N 75546737 167254576 /nfs/dbraw/zinc/25/45/76/167254576.db2.gz AYGGPUCKLHBAOD-UHFFFAOYSA-N 0 0 165.196 0.414 10 0 ACAERN CCNC(=O)c1ncoc1CC 306530767 167254660 /nfs/dbraw/zinc/25/46/60/167254660.db2.gz HIYJOWJAHWPEPG-UHFFFAOYSA-N 0 0 168.196 0.987 10 0 ACAERN CCNC(=S)N1CCCN1 39133893 167254689 /nfs/dbraw/zinc/25/46/89/167254689.db2.gz WUWOGNDCCCXQBU-UHFFFAOYSA-N 0 0 159.258 0.091 10 0 ACAERN CCNC(=O)c1cn2c(n1)CCC2 335471089 167254704 /nfs/dbraw/zinc/25/47/04/167254704.db2.gz CNMYCARMHCRVOF-UHFFFAOYSA-N 0 0 179.223 0.579 10 0 ACAERN CCNC(=O)c1cnn(C)c1SC 307533853 167254910 /nfs/dbraw/zinc/25/49/10/167254910.db2.gz HKCMLOZGQFOJRJ-UHFFFAOYSA-N 0 0 199.279 0.892 10 0 ACAERN CCNC(=S)Nc1ncco1 5734164 167254940 /nfs/dbraw/zinc/25/49/40/167254940.db2.gz GCZOBSRTWIAVNC-UHFFFAOYSA-N 0 0 171.225 0.981 10 0 ACAERN CCNC(=O)c1nnc(C)s1 306369158 167255022 /nfs/dbraw/zinc/25/50/22/167255022.db2.gz IAOCNCHCHYTREZ-UHFFFAOYSA-N 0 0 171.225 0.596 10 0 ACAERN CCNC(=O)c1cnc(C)cn1 39248536 167255079 /nfs/dbraw/zinc/25/50/79/167255079.db2.gz CQAUSRKEAGYQGM-UHFFFAOYSA-N 0 0 165.196 0.535 10 0 ACAERN CCNC(=O)c1noc(CC)n1 306477304 167255156 /nfs/dbraw/zinc/25/51/56/167255156.db2.gz KQBGGEBRPWEQKU-UHFFFAOYSA-N 0 0 169.184 0.382 10 0 ACAERN CCNC(=O)c1ccnc2[nH]cnc12 336557117 167255341 /nfs/dbraw/zinc/25/53/41/167255341.db2.gz HUAQEIORASEDPM-UHFFFAOYSA-N 0 0 190.206 0.708 10 0 ACAERN CCNC(=O)n1nccc1N 39064924 167255358 /nfs/dbraw/zinc/25/53/58/167255358.db2.gz NYFFZIYZFBEDRK-UHFFFAOYSA-N 0 0 154.173 0.043 10 0 ACAERN CCNC(=O)c1cncc(N)c1C 77267579 167255483 /nfs/dbraw/zinc/25/54/83/167255483.db2.gz HGPRIZDMJHQYSU-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN CCNC(=O)c1cccn(C)c1=O 39147955 167255554 /nfs/dbraw/zinc/25/55/54/167255554.db2.gz XECYKIBORAGGHI-UHFFFAOYSA-N 0 0 180.207 0.135 10 0 ACAERN CCNC(=S)N(C)C 33650086 167255564 /nfs/dbraw/zinc/25/55/64/167255564.db2.gz VKFXRBZSVGYYSA-UHFFFAOYSA-N 0 0 132.232 0.442 10 0 ACAERN CCNC(=S)OCC 5459724 167255620 /nfs/dbraw/zinc/25/56/20/167255620.db2.gz CMGLSTYFWSQNEC-UHFFFAOYSA-N 0 0 133.216 0.917 10 0 ACAERN CCNC(=S)C(=S)NCC 5447673 167255650 /nfs/dbraw/zinc/25/56/50/167255650.db2.gz UCZDKRCEDKACKB-UHFFFAOYSA-N 0 0 176.310 0.860 10 0 ACAERN CC[NH2+]C1(C(=O)[O-])CCN(C)CC1 37181595 167255747 /nfs/dbraw/zinc/25/57/47/167255747.db2.gz YOCVINZJDABPJJ-UHFFFAOYSA-N 0 0 186.255 0.145 10 0 ACAERN CCNC(=O)c1cnn2c1CCCC2 336405534 167255781 /nfs/dbraw/zinc/25/57/81/167255781.db2.gz VDDMQIODLWZJGR-UHFFFAOYSA-N 0 0 193.250 0.969 10 0 ACAERN CCNC(=O)c1nnn(C(C)C)c1C 335200340 167255813 /nfs/dbraw/zinc/25/58/13/167255813.db2.gz SEWWVQQSNUIBRI-UHFFFAOYSA-N 0 0 196.254 0.917 10 0 ACAERN CCNC(=O)c1ccnc(NC)c1 50726017 167255847 /nfs/dbraw/zinc/25/58/47/167255847.db2.gz FIZARVOKRMEGJZ-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CCNC(=O)n1ccc(N)n1 39064923 167255849 /nfs/dbraw/zinc/25/58/49/167255849.db2.gz NBGIGBQMYJKSBK-UHFFFAOYSA-N 0 0 154.173 0.043 10 0 ACAERN CC[NH2+]C1(C(=O)[O-])CCC1 52140244 167255858 /nfs/dbraw/zinc/25/58/58/167255858.db2.gz RHYGQKIHTKMTGA-UHFFFAOYSA-N 0 0 143.186 0.603 10 0 ACAERN CCNC(=S)NN=c1cccc[nH]1 39123085 167255888 /nfs/dbraw/zinc/25/58/88/167255888.db2.gz RDISUFMSKNNQLX-UHFFFAOYSA-N 0 0 196.279 0.893 10 0 ACAERN CCNC(=O)c1cncc(OC)c1 64552342 167255946 /nfs/dbraw/zinc/25/59/46/167255946.db2.gz QYQYUOHSPDZIAQ-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN CCNC(=O)c1cnoc1C 39064916 167255951 /nfs/dbraw/zinc/25/59/51/167255951.db2.gz MADWHMPFHDWTGS-UHFFFAOYSA-N 0 0 154.169 0.733 10 0 ACAERN CCNC(=O)c1oc(CO)cc1C 306278395 167255989 /nfs/dbraw/zinc/25/59/89/167255989.db2.gz GPHWGWCOMTXEKD-UHFFFAOYSA-N 0 0 183.207 0.830 10 0 ACAERN CCNC(=O)c1ncc(C)cc1O 306940602 167256018 /nfs/dbraw/zinc/25/60/18/167256018.db2.gz CCWPMEUJTLPKMY-UHFFFAOYSA-N 0 0 180.207 0.845 10 0 ACAERN CCNC(=O)c1cnn2ncccc12 335731917 167256119 /nfs/dbraw/zinc/25/61/19/167256119.db2.gz COULPJVNPBMGRD-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN CCNC(=O)c1cnoc1N 40541956 167256147 /nfs/dbraw/zinc/25/61/47/167256147.db2.gz ARWFYDZNZRANDE-UHFFFAOYSA-N 0 0 155.157 0.007 10 0 ACAERN CCNC(=O)c1cn(C(C)C)nn1 306426272 167256261 /nfs/dbraw/zinc/25/62/61/167256261.db2.gz HYQMIWGBAYITTR-UHFFFAOYSA-N 0 0 182.227 0.609 10 0 ACAERN CCNC(=O)c1ccn(C)c1 39064781 167256280 /nfs/dbraw/zinc/25/62/80/167256280.db2.gz BRLHIPNQWZRCIG-UHFFFAOYSA-N 0 0 152.197 0.775 10 0 ACAERN CCNC(=S)CC(C)=O 39235039 167256344 /nfs/dbraw/zinc/25/63/44/167256344.db2.gz ADPZHFVTYKIPLL-UHFFFAOYSA-N 0 0 145.227 0.902 10 0 ACAERN CCNC(=S)NCCc1c[nH]cn1 13741786 167256368 /nfs/dbraw/zinc/25/63/68/167256368.db2.gz SJGKVZDIDVBOJC-UHFFFAOYSA-N 0 0 198.295 0.436 10 0 ACAERN CCNC(=S)C(N)=S 39268499 167256392 /nfs/dbraw/zinc/25/63/92/167256392.db2.gz TUTOQTNIHPIGRN-UHFFFAOYSA-N 0 0 148.256 0.209 10 0 ACAERN CCNC(=O)c1cnc(C)c(C)n1 39114169 167256518 /nfs/dbraw/zinc/25/65/18/167256518.db2.gz CAVPRUFMQCALCU-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN CCNC(=S)NC 13818705 167256545 /nfs/dbraw/zinc/25/65/45/167256545.db2.gz FFGFCSDCPGPSAJ-UHFFFAOYSA-N 0 0 118.205 0.100 10 0 ACAERN CCNC(=O)c1ncc(C)o1 169998700 167256587 /nfs/dbraw/zinc/25/65/87/167256587.db2.gz DUIAQSIPSMWDCZ-UHFFFAOYSA-N 0 0 154.169 0.733 10 0 ACAERN CCNC(=O)c1coc(CC)n1 307004704 167256750 /nfs/dbraw/zinc/25/67/50/167256750.db2.gz DVKJLDXENKZPRB-UHFFFAOYSA-N 0 0 168.196 0.987 10 0 ACAERN CCNC(=O)c1nccn2ccnc12 334191196 167256758 /nfs/dbraw/zinc/25/67/58/167256758.db2.gz HOCFMKMBNARIRL-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN CCNC(=O)c1ccccn1 19801531 167256871 /nfs/dbraw/zinc/25/68/71/167256871.db2.gz CYHDKNQVKVBPNY-UHFFFAOYSA-N 0 0 150.181 0.831 10 0 ACAERN CCNC(C)(C)c1ncno1 61151410 167257022 /nfs/dbraw/zinc/25/70/22/167257022.db2.gz SNDKINPHFNDIEF-UHFFFAOYSA-N 0 0 155.201 0.914 10 0 ACAERN CCNC(=O)c1cnnc(C)c1 306433308 167257101 /nfs/dbraw/zinc/25/71/01/167257101.db2.gz WMVGVSQXKHVNID-UHFFFAOYSA-N 0 0 165.196 0.535 10 0 ACAERN CC[NH2+]C1(C(=O)[O-])CCSCC1 48678613 167257225 /nfs/dbraw/zinc/25/72/25/167257225.db2.gz QCBMBEHUXPTQLT-UHFFFAOYSA-N 0 0 189.280 0.946 10 0 ACAERN CCNCC(=O)OCC1CC1 44626753 167257343 /nfs/dbraw/zinc/25/73/43/167257343.db2.gz CIJCQSPNBOULOG-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN CCNCC(=O)OC(C)C 44421306 167258124 /nfs/dbraw/zinc/25/81/24/167258124.db2.gz KRIIUKMNPFFPKX-UHFFFAOYSA-N 0 0 145.202 0.548 10 0 ACAERN CCNCC(=O)OCC(C)C 44626894 167258140 /nfs/dbraw/zinc/25/81/40/167258140.db2.gz LIQHNFLKYGLSDS-UHFFFAOYSA-N 0 0 159.229 0.795 10 0 ACAERN CCNCC(=O)O[C@@H](C)CC 44626735 167258149 /nfs/dbraw/zinc/25/81/49/167258149.db2.gz MLJDPFSQBPZRPC-ZETCQYMHSA-N 0 0 159.229 0.938 10 0 ACAERN CCNCC(=O)OCCCOC 44626761 167258366 /nfs/dbraw/zinc/25/83/66/167258366.db2.gz LOBCOHROLJGNGC-UHFFFAOYSA-N 0 0 175.228 0.176 10 0 ACAERN CCNCC(=O)OCCOC(C)C 44626973 167258823 /nfs/dbraw/zinc/25/88/23/167258823.db2.gz GAYDOPHFDOQYLY-UHFFFAOYSA-N 0 0 189.255 0.564 10 0 ACAERN CCNCC(=O)O[C@H](C)CC 44626733 167259090 /nfs/dbraw/zinc/25/90/90/167259090.db2.gz MLJDPFSQBPZRPC-SSDOTTSWSA-N 0 0 159.229 0.938 10 0 ACAERN CCNCC(=O)OC[C@H]1CCCO1 44626959 167259197 /nfs/dbraw/zinc/25/91/97/167259197.db2.gz FGMQAOYAFBDERP-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN CCNC1(C(=O)OC)CCC1 52140261 167259439 /nfs/dbraw/zinc/25/94/39/167259439.db2.gz LJQYGZNEHBIDOQ-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN CCNC1=CC(=O)OC1 34255180 167259596 /nfs/dbraw/zinc/25/95/96/167259596.db2.gz UEHTZEKBWOWMSS-UHFFFAOYSA-N 0 0 127.143 0.037 10 0 ACAERN CCNCC(=O)OC[C@@H]1CCCO1 44626957 167259615 /nfs/dbraw/zinc/25/96/15/167259615.db2.gz FGMQAOYAFBDERP-QMMMGPOBSA-N 0 0 187.239 0.318 10 0 ACAERN CCNCC(=O)OCCOCC 44626815 167259843 /nfs/dbraw/zinc/25/98/43/167259843.db2.gz DUPQEKXJPHQQPN-UHFFFAOYSA-N 0 0 175.228 0.176 10 0 ACAERN CCNCN=O 96662546 167269265 /nfs/dbraw/zinc/26/92/65/167269265.db2.gz IRJPMACBKNQUFU-UHFFFAOYSA-N 0 0 88.110 0.320 10 0 ACAERN CC[NH2+]Cc1cc(C(=O)[O-])no1 16942482 167273517 /nfs/dbraw/zinc/27/35/17/167273517.db2.gz RSLCLEQPHNHZPQ-UHFFFAOYSA-N 0 0 170.168 0.482 10 0 ACAERN CC[NH2+]C[P@@](C)(=O)[O-] 34967575 167274398 /nfs/dbraw/zinc/27/43/98/167274398.db2.gz JJSCRUNECNOKLL-UHFFFAOYSA-N 0 0 137.119 0.454 10 0 ACAERN CCc1nc([C@]2(N)CCO[C@H]2C)no1 134433173 343942857 /nfs/dbraw/zinc/94/28/57/343942857.db2.gz RNYLEQIQLUMFHH-RCOVLWMOSA-N 0 0 197.238 0.595 10 0 ACAERN C[C@@H]1OCC[C@@]1(O)Cc1cnn(C)c1 134438029 343942886 /nfs/dbraw/zinc/94/28/86/343942886.db2.gz JDLJHIWCUIUMRM-WCBMZHEXSA-N 0 0 196.250 0.503 10 0 ACAERN Cc1nc([C@@]2(N)CCO[C@H]2C)no1 134433100 343942888 /nfs/dbraw/zinc/94/28/88/343942888.db2.gz LMKWQAFFMFXGJB-YLWLKBPMSA-N 0 0 183.211 0.341 10 0 ACAERN CCNCc1csnn1 36901789 167276269 /nfs/dbraw/zinc/27/62/69/167276269.db2.gz ARJDNFQPVRJHAT-UHFFFAOYSA-N 0 0 143.215 0.648 10 0 ACAERN CCNCc1nc(CCOC)no1 44626181 167276423 /nfs/dbraw/zinc/27/64/23/167276423.db2.gz WYNYJENGVVLCFG-UHFFFAOYSA-N 0 0 185.227 0.368 10 0 ACAERN CCNCc1noc(-c2cn[nH]c2)n1 62779925 167276656 /nfs/dbraw/zinc/27/66/56/167276656.db2.gz LNPFSQBDHQFZFN-UHFFFAOYSA-N 0 0 193.210 0.569 10 0 ACAERN CCNCc1ncon1 51860852 167277220 /nfs/dbraw/zinc/27/72/20/167277220.db2.gz IVJYRKWZUZLXEE-UHFFFAOYSA-N 0 0 127.147 0.179 10 0 ACAERN CC[NH2+]Cc1o[n-]c(=O)c1C 39112959 167277267 /nfs/dbraw/zinc/27/72/67/167277267.db2.gz TZCDZYFERVNMKL-UHFFFAOYSA-N 0 0 156.185 0.798 10 0 ACAERN CCNCc1nnc(COCC)o1 50615626 167277438 /nfs/dbraw/zinc/27/74/38/167277438.db2.gz QTRQOONLWBLXKH-UHFFFAOYSA-N 0 0 185.227 0.716 10 0 ACAERN CCNCc1nnc([C@H]2CCOC2)o1 50615650 167277695 /nfs/dbraw/zinc/27/76/95/167277695.db2.gz GAPVYUBGNREIEB-ZETCQYMHSA-N 0 0 197.238 0.683 10 0 ACAERN CCNCc1nnc([C@@H]2CCOC2)o1 50615649 167278001 /nfs/dbraw/zinc/27/80/01/167278001.db2.gz GAPVYUBGNREIEB-SSDOTTSWSA-N 0 0 197.238 0.683 10 0 ACAERN CCNCc1nnco1 49899865 167278710 /nfs/dbraw/zinc/27/87/10/167278710.db2.gz ISWGAXJYLXLXIX-UHFFFAOYSA-N 0 0 127.147 0.179 10 0 ACAERN CCNCc1ncno1 44626124 167279218 /nfs/dbraw/zinc/27/92/18/167279218.db2.gz JWRSGGGZULMEKG-UHFFFAOYSA-N 0 0 127.147 0.179 10 0 ACAERN CCNS(=O)(=O)C1(C)CC1 114625344 167279727 /nfs/dbraw/zinc/27/97/27/167279727.db2.gz HEWVHRKDYJEUOZ-UHFFFAOYSA-N 0 0 163.242 0.478 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])C1CCOCC1 52178976 167279887 /nfs/dbraw/zinc/27/98/87/167279887.db2.gz OMKABQHTQRXMIV-MRVPVSSYSA-N 0 0 187.239 0.476 10 0 ACAERN CCNS(=O)(=O)N(C)CC1CC1 307968318 167279944 /nfs/dbraw/zinc/27/99/44/167279944.db2.gz DXPKSEXJKMPCBQ-UHFFFAOYSA-N 0 0 192.284 0.183 10 0 ACAERN CCNS(=O)(=O)C(C)C 37657489 167279984 /nfs/dbraw/zinc/27/99/84/167279984.db2.gz CDXKRTQZEPXTCV-UHFFFAOYSA-N 0 0 151.231 0.334 10 0 ACAERN CCNS(=O)(=O)NC[C@@H]1C[C@@H]1C 307968817 167280040 /nfs/dbraw/zinc/28/00/40/167280040.db2.gz FKDHPJKNRYGXIL-BQBZGAKWSA-N 0 0 192.284 0.086 10 0 ACAERN CCNS(=O)(=O)[C@H]1CCO[C@@H]1C 307340783 167280060 /nfs/dbraw/zinc/28/00/60/167280060.db2.gz YQIASQXFWANTGC-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN CCNS(=O)(=O)N(C)C(C)C 42270250 167280104 /nfs/dbraw/zinc/28/01/04/167280104.db2.gz GADXZCWNONWXQD-UHFFFAOYSA-N 0 0 180.273 0.181 10 0 ACAERN CCNS(=O)(=O)C1CCOCC1 50199582 167280255 /nfs/dbraw/zinc/28/02/55/167280255.db2.gz FNHXUOOPEUTUGD-UHFFFAOYSA-N 0 0 193.268 0.105 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])c1cccnc1 37181960 167280276 /nfs/dbraw/zinc/28/02/76/167280276.db2.gz GEOATMPGZWFEMP-MRVPVSSYSA-N 0 0 180.207 0.817 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@H]1CCOC1 37181835 167280408 /nfs/dbraw/zinc/28/04/08/167280408.db2.gz JNQBINHWOBUDEL-NKWVEPMBSA-N 0 0 173.212 0.086 10 0 ACAERN CCNS(=O)(=O)C(F)F 37064496 167280439 /nfs/dbraw/zinc/28/04/39/167280439.db2.gz GXXZFUWSSRROGY-UHFFFAOYSA-N 0 0 159.157 0.148 10 0 ACAERN CCNS(=O)(=O)N1CC[C@H]1CC 307971751 167280534 /nfs/dbraw/zinc/28/05/34/167280534.db2.gz HRDSSZNOBUUOKN-SSDOTTSWSA-N 0 0 192.284 0.325 10 0 ACAERN CCNS(=O)(=O)N1C[C@@H](C)[C@@H]1C 336298509 167280730 /nfs/dbraw/zinc/28/07/30/167280730.db2.gz BMBTXJKSNRGZIX-RQJHMYQMSA-N 0 0 192.284 0.181 10 0 ACAERN CCNS(=O)(=O)c1cscn1 335441886 167281013 /nfs/dbraw/zinc/28/10/13/167281013.db2.gz VSODWEGZZMYWJI-UHFFFAOYSA-N 0 0 192.265 0.441 10 0 ACAERN CCNS(=O)(=O)NC[C@H]1C[C@@H]1C 307968818 167281044 /nfs/dbraw/zinc/28/10/44/167281044.db2.gz FKDHPJKNRYGXIL-NKWVEPMBSA-N 0 0 192.284 0.086 10 0 ACAERN CCNS(=O)(=O)N1C[C@@H](C)[C@H]1C 336298507 167281087 /nfs/dbraw/zinc/28/10/87/167281087.db2.gz BMBTXJKSNRGZIX-RNFRBKRXSA-N 0 0 192.284 0.181 10 0 ACAERN CCNS(=O)(=O)N1C[C@H](C)[C@@H]1C 336298499 167281167 /nfs/dbraw/zinc/28/11/67/167281167.db2.gz BMBTXJKSNRGZIX-BQBZGAKWSA-N 0 0 192.284 0.181 10 0 ACAERN CCNS(=O)(=O)NC[C@H]1C[C@H]1C 307968819 167281303 /nfs/dbraw/zinc/28/13/03/167281303.db2.gz FKDHPJKNRYGXIL-RNFRBKRXSA-N 0 0 192.284 0.086 10 0 ACAERN CCNS(=O)(=O)N1CC[C@@H]1CC 307971753 167281307 /nfs/dbraw/zinc/28/13/07/167281307.db2.gz HRDSSZNOBUUOKN-ZETCQYMHSA-N 0 0 192.284 0.325 10 0 ACAERN CCN[C@@H](C)C(=O)OCC 13309790 167281344 /nfs/dbraw/zinc/28/13/44/167281344.db2.gz VKPHXAZSBHQZRC-LURJTMIESA-N 0 0 145.202 0.548 10 0 ACAERN CCNS(=O)(=O)N1C[C@H](C)[C@H]1C 336298506 167281354 /nfs/dbraw/zinc/28/13/54/167281354.db2.gz BMBTXJKSNRGZIX-NKWVEPMBSA-N 0 0 192.284 0.181 10 0 ACAERN CCNS(=O)(=O)[C@H]1CCO[C@H]1C 307340780 167281540 /nfs/dbraw/zinc/28/15/40/167281540.db2.gz YQIASQXFWANTGC-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CCN[C@@H](C(N)=O)c1ccccc1F 37869716 167281658 /nfs/dbraw/zinc/28/16/58/167281658.db2.gz MRUNNTKJFVRFIZ-SECBINFHSA-N 0 0 196.225 0.962 10 0 ACAERN CCNS(=O)(=O)[C@@H]1CCO[C@H]1C 307340781 167281722 /nfs/dbraw/zinc/28/17/22/167281722.db2.gz YQIASQXFWANTGC-NKWVEPMBSA-N 0 0 193.268 0.103 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@@H]1CCOC1 37181831 167281886 /nfs/dbraw/zinc/28/18/86/167281886.db2.gz JNQBINHWOBUDEL-RNFRBKRXSA-N 0 0 173.212 0.086 10 0 ACAERN CCNS(=O)(=O)NC[C@@H]1C[C@H]1C 307968820 167281995 /nfs/dbraw/zinc/28/19/95/167281995.db2.gz FKDHPJKNRYGXIL-RQJHMYQMSA-N 0 0 192.284 0.086 10 0 ACAERN CCNS(=O)(=O)[C@@H]1CCO[C@@H]1C 307340782 167282561 /nfs/dbraw/zinc/28/25/61/167282561.db2.gz YQIASQXFWANTGC-RNFRBKRXSA-N 0 0 193.268 0.103 10 0 ACAERN CCNN1CCCC1 72194500 167282578 /nfs/dbraw/zinc/28/25/78/167282578.db2.gz UQWLYCWPEFZWMO-UHFFFAOYSA-N 0 0 114.192 0.607 10 0 ACAERN C[C@H]1OCC[C@@]1(O)Cc1cnn(C)c1 134438008 343942936 /nfs/dbraw/zinc/94/29/36/343942936.db2.gz JDLJHIWCUIUMRM-PSASIEDQSA-N 0 0 196.250 0.503 10 0 ACAERN CCN[C@@H](C)c1nnc(COC)o1 50618889 167284854 /nfs/dbraw/zinc/28/48/54/167284854.db2.gz YRCGSZKTQPTMQE-LURJTMIESA-N 0 0 185.227 0.887 10 0 ACAERN CCN[C@@H](C)c1nnco1 50619007 167285364 /nfs/dbraw/zinc/28/53/64/167285364.db2.gz UMURXARZEBBNGZ-YFKPBYRVSA-N 0 0 141.174 0.740 10 0 ACAERN CC[NH2+][C@@H](CSC)C(=O)[O-] 45595329 167286001 /nfs/dbraw/zinc/28/60/01/167286001.db2.gz CIGITAXBKCNXLN-YFKPBYRVSA-N 0 0 163.242 0.412 10 0 ACAERN CC[NH2+][C@@H](CCSC)C(=O)[O-] 37472233 167286113 /nfs/dbraw/zinc/28/61/13/167286113.db2.gz CJAUUNYSILCIDO-LURJTMIESA-N 0 0 177.269 0.802 10 0 ACAERN CC[NH2+][C@@H](CN(C)C1CC1)C(=O)[O-] 45382957 167286130 /nfs/dbraw/zinc/28/61/30/167286130.db2.gz XCFVRFDMHHNOBD-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN CC[NH2+][C@@H](COC(C)C)C(=O)[O-] 45502378 167286256 /nfs/dbraw/zinc/28/62/56/167286256.db2.gz RBHBQBQRWWDXGD-ZETCQYMHSA-N 0 0 175.228 0.474 10 0 ACAERN CC[NH2+][C@@H](COCC)C(=O)[O-] 45507599 167286437 /nfs/dbraw/zinc/28/64/37/167286437.db2.gz GYASTYHBWKQTFT-LURJTMIESA-N 0 0 161.201 0.086 10 0 ACAERN CC[NH2+][C@@H](Cn1ccnc1C)C(=O)[O-] 45432757 167286746 /nfs/dbraw/zinc/28/67/46/167286746.db2.gz QVVXNRGCXFVPQY-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN C[C@H]1OCC[C@]1(O)Cc1cnn(C)c1 134438045 343942995 /nfs/dbraw/zinc/94/29/95/343942995.db2.gz JDLJHIWCUIUMRM-SCZZXKLOSA-N 0 0 196.250 0.503 10 0 ACAERN CC[NH2+][C@@H](CO[C@@H](C)CC)C(=O)[O-] 45546323 167287372 /nfs/dbraw/zinc/28/73/72/167287372.db2.gz IMCVJTRKHUFAJL-YUMQZZPRSA-N 0 0 189.255 0.864 10 0 ACAERN CCN[C@@H](COC(C)C)C(=O)OC 45502398 167287390 /nfs/dbraw/zinc/28/73/90/167287390.db2.gz VXTKAORBDRDVBB-QMMMGPOBSA-N 0 0 189.255 0.563 10 0 ACAERN CCc1nc([C@]2(N)CCO[C@@H]2C)no1 134433129 343943025 /nfs/dbraw/zinc/94/30/25/343943025.db2.gz RNYLEQIQLUMFHH-MUWHJKNJSA-N 0 0 197.238 0.595 10 0 ACAERN CCN[C@@H](Cn1cccn1)C(=O)OC 45434928 167287552 /nfs/dbraw/zinc/28/75/52/167287552.db2.gz OZFPOUSLDXYNPU-QMMMGPOBSA-N 0 0 197.238 0.034 10 0 ACAERN CCN[C@@H](Cn1ccnc1)C(=O)OC 45432031 167287764 /nfs/dbraw/zinc/28/77/64/167287764.db2.gz SABUSGVXPNAZPG-QMMMGPOBSA-N 0 0 197.238 0.034 10 0 ACAERN CCN[C@@H](CSC)C(=O)OC 45595355 167287866 /nfs/dbraw/zinc/28/78/66/167287866.db2.gz ZGVHYDRUIJIIDH-LURJTMIESA-N 0 0 177.269 0.501 10 0 ACAERN CCN[C@@H](COCC)C(=O)OC 45507637 167287881 /nfs/dbraw/zinc/28/78/81/167287881.db2.gz DZDGMGPIQZRBGV-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN CCN[C@@H](COC)C(=O)OCC 45507045 167287934 /nfs/dbraw/zinc/28/79/34/167287934.db2.gz JTTUGYCMSDZFBS-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN CC[NH2+][C@@H](COCC1CC1)C(=O)[O-] 45504828 167288227 /nfs/dbraw/zinc/28/82/27/167288227.db2.gz UBHCQXSMTSRKBO-QMMMGPOBSA-N 0 0 187.239 0.476 10 0 ACAERN CC[NH2+][C@@H](Cn1cc(C)cn1)C(=O)[O-] 45436234 167288251 /nfs/dbraw/zinc/28/82/51/167288251.db2.gz MULZXFRLFFHVLK-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN CC[NH2+][C@@H](COCC(C)C)C(=O)[O-] 45501844 167288257 /nfs/dbraw/zinc/28/82/57/167288257.db2.gz FDGQGCCFYZMSTR-QMMMGPOBSA-N 0 0 189.255 0.722 10 0 ACAERN CC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-] 113300129 167288589 /nfs/dbraw/zinc/28/85/89/167288589.db2.gz GOJNPUFEMFOJBT-ZETCQYMHSA-N 0 0 183.211 0.015 10 0 ACAERN CCN[C@@H](CSC)C(=O)OCC 45595359 167288613 /nfs/dbraw/zinc/28/86/13/167288613.db2.gz LTHQNGQSUGKROT-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN CC[NH2+][C@@H](CN(C)CC)C(=O)[O-] 45382455 167288620 /nfs/dbraw/zinc/28/86/20/167288620.db2.gz QRZYZRUBVFENLK-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN CCN[C@@H](COCC)C(=O)OCC 45507642 167288673 /nfs/dbraw/zinc/28/86/73/167288673.db2.gz ZVUXJDVEZKOCIV-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN CC[NH2+][C@@H](COC(C)(C)C)C(=O)[O-] 45474349 167288779 /nfs/dbraw/zinc/28/87/79/167288779.db2.gz KBQBRQAQPWOESB-ZETCQYMHSA-N 0 0 189.255 0.864 10 0 ACAERN CCN[C@@](C)(CSC)C(=O)OC 45595157 167292662 /nfs/dbraw/zinc/29/26/62/167292662.db2.gz LGRNNCPZWHHSQF-QMMMGPOBSA-N 0 0 191.296 0.891 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])C1CCOCC1 52178974 167292821 /nfs/dbraw/zinc/29/28/21/167292821.db2.gz OMKABQHTQRXMIV-QMMMGPOBSA-N 0 0 187.239 0.476 10 0 ACAERN CCN[C@@](C)(C(N)=O)c1ccccn1 37447636 167292831 /nfs/dbraw/zinc/29/28/31/167292831.db2.gz LOOAVXNKSFFJGB-SNVBAGLBSA-N 0 0 193.250 0.392 10 0 ACAERN CCN[C@H](C(N)=O)c1ccccc1F 37869715 167292857 /nfs/dbraw/zinc/29/28/57/167292857.db2.gz MRUNNTKJFVRFIZ-VIFPVBQESA-N 0 0 196.225 0.962 10 0 ACAERN CC[NH2+][C@@](C)(Cn1ccnc1)C(=O)[O-] 45432412 167293174 /nfs/dbraw/zinc/29/31/74/167293174.db2.gz QDRJISBTGFFMRB-VIFPVBQESA-N 0 0 197.238 0.336 10 0 ACAERN CC[NH2+][C@@](C)(C(=O)[O-])c1ccccn1 37181473 167293449 /nfs/dbraw/zinc/29/34/49/167293449.db2.gz MBUVIZFLZRRMHO-SNVBAGLBSA-N 0 0 194.234 0.991 10 0 ACAERN CCN[C@@H]1N=C(C)C=C[C@H]1C(=O)OC 39084198 167293607 /nfs/dbraw/zinc/29/36/07/167293607.db2.gz BAYHEZCZWDOUJY-RKDXNWHRSA-N 0 0 196.250 0.742 10 0 ACAERN CC[NH2+][C@@](C)(COC(C)C)C(=O)[O-] 45502204 167293658 /nfs/dbraw/zinc/29/36/58/167293658.db2.gz BVSDIPFINQNEJM-VIFPVBQESA-N 0 0 189.255 0.864 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CN2CCC1CC2 37182040 167293712 /nfs/dbraw/zinc/29/37/12/167293712.db2.gz PUNQEFKMAOSWRU-JTQLQIEISA-N 0 0 198.266 0.145 10 0 ACAERN CC[NH2+][C@@](C)(CSC)C(=O)[O-] 45595004 167293787 /nfs/dbraw/zinc/29/37/87/167293787.db2.gz LCIBJBLDWGHZRF-ZETCQYMHSA-N 0 0 177.269 0.802 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCSC1 37181269 167293793 /nfs/dbraw/zinc/29/37/93/167293793.db2.gz DWDGCRLFKOGXBW-ZETCQYMHSA-N 0 0 175.253 0.556 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@H]1CCOC1 37181833 167293830 /nfs/dbraw/zinc/29/38/30/167293830.db2.gz JNQBINHWOBUDEL-BQBZGAKWSA-N 0 0 173.212 0.086 10 0 ACAERN CC[NH2+][C@@](C)(CCOCC)C(=O)[O-] 45507215 167293832 /nfs/dbraw/zinc/29/38/32/167293832.db2.gz QCIFAXBHHUYELZ-VIFPVBQESA-N 0 0 189.255 0.866 10 0 ACAERN CC[NH2+][C@@](C)(CCOC)C(=O)[O-] 45020666 167293896 /nfs/dbraw/zinc/29/38/96/167293896.db2.gz NXJPAZPGKQYJAV-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN CCN[C@@H]1N=C(C)C=C[C@@H]1C(=O)OC 39084200 167293905 /nfs/dbraw/zinc/29/39/05/167293905.db2.gz BAYHEZCZWDOUJY-DTWKUNHWSA-N 0 0 196.250 0.742 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@@H]1CCOC1 37181829 167294050 /nfs/dbraw/zinc/29/40/50/167294050.db2.gz JNQBINHWOBUDEL-RQJHMYQMSA-N 0 0 173.212 0.086 10 0 ACAERN CC[NH2+][C@@](C)(CN(C)CC)C(=O)[O-] 45264665 167294080 /nfs/dbraw/zinc/29/40/80/167294080.db2.gz DYUPIKLRONHFFX-VIFPVBQESA-N 0 0 188.271 0.391 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])c1cccnc1 37181958 167294084 /nfs/dbraw/zinc/29/40/84/167294084.db2.gz GEOATMPGZWFEMP-QMMMGPOBSA-N 0 0 180.207 0.817 10 0 ACAERN CCN[C@@](C)(COC)C(=O)OCC 45506614 167294179 /nfs/dbraw/zinc/29/41/79/167294179.db2.gz NTFPPPKQDGRWRE-VIFPVBQESA-N 0 0 189.255 0.564 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCN(C2CC2)C1 61991244 167294310 /nfs/dbraw/zinc/29/43/10/167294310.db2.gz SMMAAPXHNOFXLU-JTQLQIEISA-N 0 0 198.266 0.287 10 0 ACAERN CCN[C@@](C)(COCC)C(=O)OC 45507160 167294488 /nfs/dbraw/zinc/29/44/88/167294488.db2.gz OVUFGXXKHVZLJS-VIFPVBQESA-N 0 0 189.255 0.564 10 0 ACAERN CC[NH2+][C@@](C)(C(=O)[O-])c1cccnc1 37181477 167294545 /nfs/dbraw/zinc/29/45/45/167294545.db2.gz HTERONFESWWRRL-SNVBAGLBSA-N 0 0 194.234 0.991 10 0 ACAERN CC[NH2+][C@@](C)(CCCOC)C(=O)[O-] 45506574 167294588 /nfs/dbraw/zinc/29/45/88/167294588.db2.gz DGZNRMXTJPQYOE-VIFPVBQESA-N 0 0 189.255 0.866 10 0 ACAERN CC[NH2+][C@@](C)(COCC)C(=O)[O-] 45507314 167294770 /nfs/dbraw/zinc/29/47/70/167294770.db2.gz FLWLIZUKABPWRB-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN CCN[C@@]1(C(=O)OC)CCSC1 37446643 167295037 /nfs/dbraw/zinc/29/50/37/167295037.db2.gz QUQDQKKPEZSDBA-QMMMGPOBSA-N 0 0 189.280 0.645 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCCSC1 61572498 167295055 /nfs/dbraw/zinc/29/50/55/167295055.db2.gz KPAMGVNTAFVZLV-QMMMGPOBSA-N 0 0 189.280 0.946 10 0 ACAERN CC[NH2+][C@@](C)(C(=O)[O-])c1ccncc1 37181599 167295090 /nfs/dbraw/zinc/29/50/90/167295090.db2.gz JUHQVEWZEXWXCM-SNVBAGLBSA-N 0 0 194.234 0.991 10 0 ACAERN CCN[C@H](C)C(=O)OCC 13309792 167297350 /nfs/dbraw/zinc/29/73/50/167297350.db2.gz VKPHXAZSBHQZRC-ZCFIWIBFSA-N 0 0 145.202 0.548 10 0 ACAERN CC[NH2+][C@H](COCC(C)C)C(=O)[O-] 45501847 167297916 /nfs/dbraw/zinc/29/79/16/167297916.db2.gz FDGQGCCFYZMSTR-MRVPVSSYSA-N 0 0 189.255 0.722 10 0 ACAERN CCN[C@H](COCC)C(=O)OCC 45507644 167298072 /nfs/dbraw/zinc/29/80/72/167298072.db2.gz ZVUXJDVEZKOCIV-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN CC[NH2+][C@H](CN(C)CC)C(=O)[O-] 45382460 167298096 /nfs/dbraw/zinc/29/80/96/167298096.db2.gz QRZYZRUBVFENLK-SSDOTTSWSA-N 0 0 174.244 0.001 10 0 ACAERN CCN[C@H](C)c1nnco1 50619008 167298206 /nfs/dbraw/zinc/29/82/06/167298206.db2.gz UMURXARZEBBNGZ-RXMQYKEDSA-N 0 0 141.174 0.740 10 0 ACAERN CC[NH2+][C@H](CCSC)C(=O)[O-] 37472234 167298221 /nfs/dbraw/zinc/29/82/21/167298221.db2.gz CJAUUNYSILCIDO-ZCFIWIBFSA-N 0 0 177.269 0.802 10 0 ACAERN CC[NH2+][C@H](CSC)C(=O)[O-] 45595331 167298234 /nfs/dbraw/zinc/29/82/34/167298234.db2.gz CIGITAXBKCNXLN-RXMQYKEDSA-N 0 0 163.242 0.412 10 0 ACAERN CC[NH2+][C@H](COCC1CC1)C(=O)[O-] 45504829 167298420 /nfs/dbraw/zinc/29/84/20/167298420.db2.gz UBHCQXSMTSRKBO-MRVPVSSYSA-N 0 0 187.239 0.476 10 0 ACAERN CC[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-] 113300131 167298505 /nfs/dbraw/zinc/29/85/05/167298505.db2.gz GOJNPUFEMFOJBT-SSDOTTSWSA-N 0 0 183.211 0.015 10 0 ACAERN CCN[C@H](COC(C)C)C(=O)OC 45502399 167298815 /nfs/dbraw/zinc/29/88/15/167298815.db2.gz VXTKAORBDRDVBB-MRVPVSSYSA-N 0 0 189.255 0.563 10 0 ACAERN CCN[C@H](CSC)C(=O)OCC 45595361 167299021 /nfs/dbraw/zinc/29/90/21/167299021.db2.gz LTHQNGQSUGKROT-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN CCN[C@H](COCC)C(=O)OC 45507640 167299080 /nfs/dbraw/zinc/29/90/80/167299080.db2.gz DZDGMGPIQZRBGV-SSDOTTSWSA-N 0 0 175.228 0.174 10 0 ACAERN CC[NH2+][C@H](COCC)C(=O)[O-] 45507601 167299303 /nfs/dbraw/zinc/29/93/03/167299303.db2.gz GYASTYHBWKQTFT-ZCFIWIBFSA-N 0 0 161.201 0.086 10 0 ACAERN CCN[C@H](COC)C(=O)OCC 45507047 167299424 /nfs/dbraw/zinc/29/94/24/167299424.db2.gz JTTUGYCMSDZFBS-SSDOTTSWSA-N 0 0 175.228 0.174 10 0 ACAERN CC[NH2+][C@H](COC(C)(C)C)C(=O)[O-] 45474350 167299467 /nfs/dbraw/zinc/29/94/67/167299467.db2.gz KBQBRQAQPWOESB-SSDOTTSWSA-N 0 0 189.255 0.864 10 0 ACAERN CC[NH2+][C@H](COC(C)C)C(=O)[O-] 45502379 167299633 /nfs/dbraw/zinc/29/96/33/167299633.db2.gz RBHBQBQRWWDXGD-SSDOTTSWSA-N 0 0 175.228 0.474 10 0 ACAERN CC[NH2+][C@H](CN(C)C1CC1)C(=O)[O-] 45382960 167299816 /nfs/dbraw/zinc/29/98/16/167299816.db2.gz XCFVRFDMHHNOBD-MRVPVSSYSA-N 0 0 186.255 0.143 10 0 ACAERN CCN[C@H](CSC)C(=O)OC 45595357 167300025 /nfs/dbraw/zinc/30/00/25/167300025.db2.gz ZGVHYDRUIJIIDH-ZCFIWIBFSA-N 0 0 177.269 0.501 10 0 ACAERN CC[NH2+][C@H](Cn1cc(C)cn1)C(=O)[O-] 45436236 167300596 /nfs/dbraw/zinc/30/05/96/167300596.db2.gz MULZXFRLFFHVLK-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN CC[NH2+][C@H](Cn1ccnc1C)C(=O)[O-] 45432760 167300842 /nfs/dbraw/zinc/30/08/42/167300842.db2.gz QVVXNRGCXFVPQY-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN CCN[C@H](Cn1cccn1)C(=O)OC 45434931 167301287 /nfs/dbraw/zinc/30/12/87/167301287.db2.gz OZFPOUSLDXYNPU-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN CCN[C@H](Cn1ccnc1)C(=O)OC 45432034 167301711 /nfs/dbraw/zinc/30/17/11/167301711.db2.gz SABUSGVXPNAZPG-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN CCN[C@](C)(COC)C(=O)OCC 45506617 167303474 /nfs/dbraw/zinc/30/34/74/167303474.db2.gz NTFPPPKQDGRWRE-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CCCSC1 61572495 167303573 /nfs/dbraw/zinc/30/35/73/167303573.db2.gz KPAMGVNTAFVZLV-MRVPVSSYSA-N 0 0 189.280 0.946 10 0 ACAERN CCN[C@H]1N=C(C)C=C[C@H]1C(=O)OC 39084197 167303598 /nfs/dbraw/zinc/30/35/98/167303598.db2.gz BAYHEZCZWDOUJY-BDAKNGLRSA-N 0 0 196.250 0.742 10 0 ACAERN CC[NH2+][C@](C)(CCOC)C(=O)[O-] 45020669 167303631 /nfs/dbraw/zinc/30/36/31/167303631.db2.gz NXJPAZPGKQYJAV-MRVPVSSYSA-N 0 0 175.228 0.476 10 0 ACAERN CCNc1n[nH]c2c1COCC2 62668077 167303704 /nfs/dbraw/zinc/30/37/04/167303704.db2.gz TYVZQWQNOAMJTC-UHFFFAOYSA-N 0 0 167.212 0.914 10 0 ACAERN CC[NH2+][C@](C)(C(=O)[O-])c1ccncc1 37181597 167303832 /nfs/dbraw/zinc/30/38/32/167303832.db2.gz JUHQVEWZEXWXCM-JTQLQIEISA-N 0 0 194.234 0.991 10 0 ACAERN CC[NH2+][C@](C)(C(=O)[O-])c1ccccn1 37181471 167303900 /nfs/dbraw/zinc/30/39/00/167303900.db2.gz MBUVIZFLZRRMHO-JTQLQIEISA-N 0 0 194.234 0.991 10 0 ACAERN CCN[C@H]1CCSC1=O 39058894 167303905 /nfs/dbraw/zinc/30/39/05/167303905.db2.gz XMLXEAOLMRWLLY-YFKPBYRVSA-N 0 0 145.227 0.628 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CN2CCC1CC2 37182038 167304001 /nfs/dbraw/zinc/30/40/01/167304001.db2.gz PUNQEFKMAOSWRU-SNVBAGLBSA-N 0 0 198.266 0.145 10 0 ACAERN CC[NH2+][C@](C)(Cn1ccnc1)C(=O)[O-] 45432415 167304008 /nfs/dbraw/zinc/30/40/08/167304008.db2.gz QDRJISBTGFFMRB-SECBINFHSA-N 0 0 197.238 0.336 10 0 ACAERN CC[NH2+][C@](C)(CSC)C(=O)[O-] 45595006 167304153 /nfs/dbraw/zinc/30/41/53/167304153.db2.gz LCIBJBLDWGHZRF-SSDOTTSWSA-N 0 0 177.269 0.802 10 0 ACAERN CCN[C@](C)(CSC)C(=O)OC 45595159 167304178 /nfs/dbraw/zinc/30/41/78/167304178.db2.gz LGRNNCPZWHHSQF-MRVPVSSYSA-N 0 0 191.296 0.891 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CCN(C2CC2)C1 61991243 167304194 /nfs/dbraw/zinc/30/41/94/167304194.db2.gz SMMAAPXHNOFXLU-SNVBAGLBSA-N 0 0 198.266 0.287 10 0 ACAERN CC[NH2+][C@](C)(CN(C)CC)C(=O)[O-] 45264668 167304212 /nfs/dbraw/zinc/30/42/12/167304212.db2.gz DYUPIKLRONHFFX-SECBINFHSA-N 0 0 188.271 0.391 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CCSC1 37181266 167304372 /nfs/dbraw/zinc/30/43/72/167304372.db2.gz DWDGCRLFKOGXBW-SSDOTTSWSA-N 0 0 175.253 0.556 10 0 ACAERN CC[NH2+][C@](C)(COC(C)C)C(=O)[O-] 45502207 167304629 /nfs/dbraw/zinc/30/46/29/167304629.db2.gz BVSDIPFINQNEJM-SECBINFHSA-N 0 0 189.255 0.864 10 0 ACAERN CCN[S@](=O)c1ccc(N)cc1 82529849 167304639 /nfs/dbraw/zinc/30/46/39/167304639.db2.gz PRAAPESMPBOWQS-LBPRGKRZSA-N 0 0 184.264 0.901 10 0 ACAERN CCN[C@](C)(C(N)=O)c1ccccn1 37447635 167304680 /nfs/dbraw/zinc/30/46/80/167304680.db2.gz LOOAVXNKSFFJGB-JTQLQIEISA-N 0 0 193.250 0.392 10 0 ACAERN CCN[C@](C)(CCOC)C(=O)OC 45044124 167304688 /nfs/dbraw/zinc/30/46/88/167304688.db2.gz OQEIYRRCHLDXTO-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN CC[NH2+][C@](C)(C(=O)[O-])c1cccnc1 37181475 167304703 /nfs/dbraw/zinc/30/47/03/167304703.db2.gz HTERONFESWWRRL-JTQLQIEISA-N 0 0 194.234 0.991 10 0 ACAERN CCN[C@H]1N=C(C)C=C[C@@H]1C(=O)OC 39084199 167304705 /nfs/dbraw/zinc/30/47/05/167304705.db2.gz BAYHEZCZWDOUJY-IUCAKERBSA-N 0 0 196.250 0.742 10 0 ACAERN CC[NH2+][C@](C)(CCCOC)C(=O)[O-] 45506577 167304756 /nfs/dbraw/zinc/30/47/56/167304756.db2.gz DGZNRMXTJPQYOE-SECBINFHSA-N 0 0 189.255 0.866 10 0 ACAERN CC[NH2+][C@](C)(COCC)C(=O)[O-] 45507316 167304828 /nfs/dbraw/zinc/30/48/28/167304828.db2.gz FLWLIZUKABPWRB-MRVPVSSYSA-N 0 0 175.228 0.476 10 0 ACAERN CC[NH2+][C@](C)(CCOCC)C(=O)[O-] 45507217 167305162 /nfs/dbraw/zinc/30/51/62/167305162.db2.gz QCIFAXBHHUYELZ-SECBINFHSA-N 0 0 189.255 0.866 10 0 ACAERN CCN[C@]1(C(=O)OC)CCSC1 37446642 167305189 /nfs/dbraw/zinc/30/51/89/167305189.db2.gz QUQDQKKPEZSDBA-MRVPVSSYSA-N 0 0 189.280 0.645 10 0 ACAERN CCN[S@@](=O)c1ccc(N)cc1 82529848 167305510 /nfs/dbraw/zinc/30/55/10/167305510.db2.gz PRAAPESMPBOWQS-GFCCVEGCSA-N 0 0 184.264 0.901 10 0 ACAERN CCNc1cc(C(N)=O)c(N)cc1F 50018550 167305830 /nfs/dbraw/zinc/30/58/30/167305830.db2.gz ZXJAMPKJBDVMGC-UHFFFAOYSA-N 0 0 197.213 0.939 10 0 ACAERN CCNc1cc(NCC)nc(N)n1 83823772 167305916 /nfs/dbraw/zinc/30/59/16/167305916.db2.gz AFVIMYBWYYJUHW-UHFFFAOYSA-N 0 0 181.243 0.922 10 0 ACAERN CCNc1cc(OCCOC)ncn1 82482457 167305964 /nfs/dbraw/zinc/30/59/64/167305964.db2.gz MMYJOUXORAGMSA-UHFFFAOYSA-N 0 0 197.238 0.934 10 0 ACAERN CCNc1cc(F)nc(N)n1 39088703 167306090 /nfs/dbraw/zinc/30/60/90/167306090.db2.gz XXCLMFLZJDPHDB-UHFFFAOYSA-N 0 0 156.164 0.630 10 0 ACAERN CCNc1cc2c(nn1)CCOC2 54931186 167306160 /nfs/dbraw/zinc/30/61/60/167306160.db2.gz WLLXKGJKCMOMRA-UHFFFAOYSA-N 0 0 179.223 0.981 10 0 ACAERN CCNc1c(NCC)c(=O)c1=O 100206487 167306311 /nfs/dbraw/zinc/30/63/11/167306311.db2.gz DXNGYAJSGKOCBQ-UHFFFAOYSA-N 0 0 168.196 0.146 10 0 ACAERN CCNc1ccc(=O)n(C)c1 37785300 167306342 /nfs/dbraw/zinc/30/63/42/167306342.db2.gz KYLLQTXYXQXWDZ-UHFFFAOYSA-N 0 0 152.197 0.817 10 0 ACAERN CCNc1c(C)n[nH]c1CO 40544082 167306360 /nfs/dbraw/zinc/30/63/60/167306360.db2.gz ROTWHGRBTGAZNI-UHFFFAOYSA-N 0 0 155.201 0.642 10 0 ACAERN CCNc1cc(C(=O)NC)ccn1 50725854 167306888 /nfs/dbraw/zinc/30/68/88/167306888.db2.gz GEOCIVLQCHVTPV-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CCNc1cc2c(cc(N)n2N)o1 39126784 167307193 /nfs/dbraw/zinc/30/71/93/167307193.db2.gz MGNQEUITBFJQGI-UHFFFAOYSA-N 0 0 180.211 0.962 10 0 ACAERN CCNc1cc(C(N)=O)ccn1 50744545 167307515 /nfs/dbraw/zinc/30/75/15/167307515.db2.gz MCAYKOHBVULVMU-UHFFFAOYSA-N 0 0 165.196 0.612 10 0 ACAERN CCNc1c(CO)nn(C)c1C 40544107 167307534 /nfs/dbraw/zinc/30/75/34/167307534.db2.gz TXDBRGFGOPKCGP-UHFFFAOYSA-N 0 0 169.228 0.653 10 0 ACAERN CCNc1c(Cl)c(=O)c1=O 100337762 167307536 /nfs/dbraw/zinc/30/75/36/167307536.db2.gz CMPWPWZSJUELRM-UHFFFAOYSA-N 0 0 159.572 0.368 10 0 ACAERN CCNc1c(C)nn(C)c1CO 40544085 167307580 /nfs/dbraw/zinc/30/75/80/167307580.db2.gz AFRRTNGJBSZPRO-UHFFFAOYSA-N 0 0 169.228 0.653 10 0 ACAERN CCNc1c(O)c(C)nc2ncnn12 196290520 167307629 /nfs/dbraw/zinc/30/76/29/167307629.db2.gz VKOKSOMFSHWYKW-UHFFFAOYSA-N 0 0 193.210 0.570 10 0 ACAERN CCNc1cc2[nH]c(=O)[nH]c(=O)c2o1 204855637 167307826 /nfs/dbraw/zinc/30/78/26/167307826.db2.gz GQXLLLGJCCEOKF-UHFFFAOYSA-N 0 0 195.178 0.241 10 0 ACAERN CCNc1cc(N)nc(N)n1 75540107 167307931 /nfs/dbraw/zinc/30/79/31/167307931.db2.gz WHDBKFRDFDXUHB-UHFFFAOYSA-N 0 0 153.189 0.073 10 0 ACAERN CCNc1ccn2nc(N)nc2c1 82729686 167308449 /nfs/dbraw/zinc/30/84/49/167308449.db2.gz WXYVBICOAFXVDL-UHFFFAOYSA-N 0 0 177.211 0.743 10 0 ACAERN CCNc1cccc(C(N)=O)n1 51070123 167308570 /nfs/dbraw/zinc/30/85/70/167308570.db2.gz FYFGCHYKUDTRCA-UHFFFAOYSA-N 0 0 165.196 0.612 10 0 ACAERN CCNc1ccn(C)n1 37471940 167308717 /nfs/dbraw/zinc/30/87/17/167308717.db2.gz LHQUBLDNLWZSHV-UHFFFAOYSA-N 0 0 125.175 0.852 10 0 ACAERN CCNc1ccc2nc(N)nn2c1 82729705 167309133 /nfs/dbraw/zinc/30/91/33/167309133.db2.gz IGYTWMNMVLGTIB-UHFFFAOYSA-N 0 0 177.211 0.743 10 0 ACAERN CCNc1ccc2nc(C=O)cn2n1 33359448 167309541 /nfs/dbraw/zinc/30/95/41/167309541.db2.gz DZLSTDDXRXALEM-UHFFFAOYSA-N 0 0 190.206 0.974 10 0 ACAERN CCNc1ccc(N)c(C(N)=O)c1 41046143 167309942 /nfs/dbraw/zinc/30/99/42/167309942.db2.gz CVVXAXCUTJJPOT-UHFFFAOYSA-N 0 0 179.223 0.800 10 0 ACAERN CCNc1ccc(NN)cn1 36221232 167310314 /nfs/dbraw/zinc/31/03/14/167310314.db2.gz YHFAAVAVPVOZKH-UHFFFAOYSA-N 0 0 152.201 0.799 10 0 ACAERN CCNc1cc[nH]n1 34371359 167310320 /nfs/dbraw/zinc/31/03/20/167310320.db2.gz FVSRJWMYUVOQNY-UHFFFAOYSA-N 0 0 111.148 0.842 10 0 ACAERN CCNc1ccc2nc(CO)cn2n1 33359447 167310406 /nfs/dbraw/zinc/31/04/06/167310406.db2.gz PHQZHEJBOQRVDM-UHFFFAOYSA-N 0 0 192.222 0.653 10 0 ACAERN CCNc1ccc(N)c2c1cnn2N 89200734 167310668 /nfs/dbraw/zinc/31/06/68/167310668.db2.gz FWNVIQJEEZIXMV-UHFFFAOYSA-N 0 0 191.238 0.764 10 0 ACAERN CCNc1cccn2nc(N)nc12 82729667 167310768 /nfs/dbraw/zinc/31/07/68/167310768.db2.gz DUNYXDSUJCSJLX-UHFFFAOYSA-N 0 0 177.211 0.743 10 0 ACAERN CCNc1ccnc(-c2nc[nH]n2)n1 50863773 167311074 /nfs/dbraw/zinc/31/10/74/167311074.db2.gz VEPGDYGXEKIKJA-UHFFFAOYSA-N 0 0 190.210 0.694 10 0 ACAERN CCN1CCC[C@@H](OC(C)=O)C1=O 39090182 167208791 /nfs/dbraw/zinc/20/87/91/167208791.db2.gz FPQZUMVKQAUUKN-MRVPVSSYSA-N 0 0 185.223 0.560 10 0 ACAERN CCNc1ccn(C)c(=O)n1 32191935 167311431 /nfs/dbraw/zinc/31/14/31/167311431.db2.gz MUPIKFOUCPXYDX-UHFFFAOYSA-N 0 0 153.185 0.212 10 0 ACAERN CCNc1ncnc(OC)c1N 82488127 167311533 /nfs/dbraw/zinc/31/15/33/167311533.db2.gz WFAZRZFTAQOZAV-UHFFFAOYSA-N 0 0 168.200 0.499 10 0 ACAERN CCNc1ncnc(N)c1N 40707214 167311649 /nfs/dbraw/zinc/31/16/49/167311649.db2.gz VRQHMTCKJWQTCU-UHFFFAOYSA-N 0 0 153.189 0.073 10 0 ACAERN CCNc1ncnc(C)c1N 26475020 167311752 /nfs/dbraw/zinc/31/17/52/167311752.db2.gz HVCAADGETSSFBM-UHFFFAOYSA-N 0 0 152.201 0.799 10 0 ACAERN CCNc1nc(N)[nH]c(=O)c1N=O 29547474 167311764 /nfs/dbraw/zinc/31/17/64/167311764.db2.gz OHNTVQBEQQDOED-UHFFFAOYSA-N 0 0 183.171 0.594 10 0 ACAERN CCNc1ncnc(NCC)c1N 40707194 167311820 /nfs/dbraw/zinc/31/18/20/167311820.db2.gz RTWDKDNCSGYIMB-UHFFFAOYSA-N 0 0 181.243 0.922 10 0 ACAERN CCNc1nc(COC)no1 53750277 167311945 /nfs/dbraw/zinc/31/19/45/167311945.db2.gz UKXDXOLAWFVFHB-UHFFFAOYSA-N 0 0 157.173 0.648 10 0 ACAERN CCNc1ncnc(N(C)C)c1N 40707212 167311975 /nfs/dbraw/zinc/31/19/75/167311975.db2.gz ADKSAVNQQDHDLD-UHFFFAOYSA-N 0 0 181.243 0.557 10 0 ACAERN CCNc1nccc(=O)[nH]1 1281307 167312016 /nfs/dbraw/zinc/31/20/16/167312016.db2.gz VKFVYHAZNOQVGN-UHFFFAOYSA-N 0 0 139.158 0.202 10 0 ACAERN CCNc1nc2n[nH]cc2c(=O)s1 36372804 167312045 /nfs/dbraw/zinc/31/20/45/167312045.db2.gz HIDOHWWICPGIKH-UHFFFAOYSA-N 0 0 196.235 0.811 10 0 ACAERN CCNc1ccnn1C 62797018 167312284 /nfs/dbraw/zinc/31/22/84/167312284.db2.gz UHSBFTSNPCBUFT-UHFFFAOYSA-N 0 0 125.175 0.852 10 0 ACAERN CCNc1nccc2ncnn12 253561807 167312338 /nfs/dbraw/zinc/31/23/38/167312338.db2.gz CNLNDEAMNKWFBM-UHFFFAOYSA-N 0 0 163.184 0.556 10 0 ACAERN CCNc1nc(C)nc(NC)n1 2012637 167312347 /nfs/dbraw/zinc/31/23/47/167312347.db2.gz FFFJIVUBGSUWEX-UHFFFAOYSA-N 0 0 167.216 0.654 10 0 ACAERN CCNc1nc2ncccn2n1 72416790 167312399 /nfs/dbraw/zinc/31/23/99/167312399.db2.gz KUMCFNBHJPUPFO-UHFFFAOYSA-N 0 0 163.184 0.556 10 0 ACAERN CCNc1nc(N)nc(OCC)n1 75576265 167312405 /nfs/dbraw/zinc/31/24/05/167312405.db2.gz VPPCIUCONCOYMH-UHFFFAOYSA-N 0 0 183.215 0.284 10 0 ACAERN CCNc1ncc(N)cc1C(N)=O 42138425 167312416 /nfs/dbraw/zinc/31/24/16/167312416.db2.gz CNUJFTYPEYELSF-UHFFFAOYSA-N 0 0 180.211 0.195 10 0 ACAERN CCNc1nc(-c2cnccn2)no1 53750332 167312491 /nfs/dbraw/zinc/31/24/91/167312491.db2.gz JHHZSRRFMXRKHH-UHFFFAOYSA-N 0 0 191.194 0.958 10 0 ACAERN CCNc1nc(C)[nH]c(=O)c1C(C)=O 27889937 167312564 /nfs/dbraw/zinc/31/25/64/167312564.db2.gz WKNOLWFPOKNFNU-UHFFFAOYSA-N 0 0 195.222 0.713 10 0 ACAERN CCNc1nc(C)cc(=O)[nH]1 5625427 167312599 /nfs/dbraw/zinc/31/25/99/167312599.db2.gz FGGJSYHDZAQGEL-UHFFFAOYSA-N 0 0 153.185 0.510 10 0 ACAERN CCNc1ncccc1C(=O)NC 50725824 167312634 /nfs/dbraw/zinc/31/26/34/167312634.db2.gz VICSJEXWGCEVNK-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CCNc1nc(F)cc(=O)[nH]1 5129026 167312802 /nfs/dbraw/zinc/31/28/02/167312802.db2.gz NFPWRQFHERSNRX-UHFFFAOYSA-N 0 0 157.148 0.341 10 0 ACAERN CCNc1cnc2[nH]c(=O)[nH]c2n1 45814479 167312974 /nfs/dbraw/zinc/31/29/74/167312974.db2.gz QALDHHGHKPKNDH-UHFFFAOYSA-N 0 0 179.183 0.078 10 0 ACAERN CCNc1nc(C(=O)NC)cs1 306751528 167313051 /nfs/dbraw/zinc/31/30/51/167313051.db2.gz HYPFYHUKVRALDE-UHFFFAOYSA-N 0 0 185.252 0.935 10 0 ACAERN CCNc1cncc(C(N)=O)n1 103232825 167313106 /nfs/dbraw/zinc/31/31/06/167313106.db2.gz NSEBPUUTOFGVTF-UHFFFAOYSA-N 0 0 166.184 0.007 10 0 ACAERN CCNc1ncnc2nncnc12 1699722 167313238 /nfs/dbraw/zinc/31/32/38/167313238.db2.gz UJMZFVINWRRUAF-UHFFFAOYSA-N 0 0 176.183 0.247 10 0 ACAERN CCNc1nc(OC)ns1 72416367 167313283 /nfs/dbraw/zinc/31/32/83/167313283.db2.gz CXJPBNAVUWCHGM-UHFFFAOYSA-N 0 0 159.214 0.979 10 0 ACAERN CCNc1nc(=O)[nH]cc1F 253567274 167313346 /nfs/dbraw/zinc/31/33/46/167313346.db2.gz JXBRXKOMZWLBPY-UHFFFAOYSA-N 0 0 157.148 0.753 10 0 ACAERN CCNc1ccnc2ncnn12 253578612 167313421 /nfs/dbraw/zinc/31/34/21/167313421.db2.gz YOEHJQUZSTVZFK-UHFFFAOYSA-N 0 0 163.184 0.556 10 0 ACAERN CCNc1ccncn1 40862891 167313522 /nfs/dbraw/zinc/31/35/22/167313522.db2.gz MFBQWSYPXVVOKF-UHFFFAOYSA-N 0 0 123.159 0.908 10 0 ACAERN CCNc1nc(Cl)nc(OC)n1 2037687 167313562 /nfs/dbraw/zinc/31/35/62/167313562.db2.gz JTKAZZCBWKPGQU-UHFFFAOYSA-N 0 0 188.618 0.965 10 0 ACAERN CCNc1ncc(F)c2nncn12 253565079 167313579 /nfs/dbraw/zinc/31/35/79/167313579.db2.gz HHBHDQAWZDSJPJ-UHFFFAOYSA-N 0 0 181.174 0.695 10 0 ACAERN CCNc1nc(C(N)=O)cs1 306278741 167313587 /nfs/dbraw/zinc/31/35/87/167313587.db2.gz GYQBIXWDZMHLQN-UHFFFAOYSA-N 0 0 171.225 0.674 10 0 ACAERN CCNc1nc(-c2ncccn2)no1 53750323 167313646 /nfs/dbraw/zinc/31/36/46/167313646.db2.gz IVABHXOSXMQZPW-UHFFFAOYSA-N 0 0 191.194 0.958 10 0 ACAERN CCNc1nc(C)no1 53750198 167313860 /nfs/dbraw/zinc/31/38/60/167313860.db2.gz YZXZTRCVQUPXTR-UHFFFAOYSA-N 0 0 127.147 0.810 10 0 ACAERN CCNc1nc(Cl)nc(NO)n1 2516865 167313914 /nfs/dbraw/zinc/31/39/14/167313914.db2.gz UQLTUIDHYNAUDO-UHFFFAOYSA-N 0 0 189.606 0.758 10 0 ACAERN CCNc1ncc2ncc(=O)[nH]c2n1 198458138 167313980 /nfs/dbraw/zinc/31/39/80/167313980.db2.gz JXTPXGRHCHQGGE-UHFFFAOYSA-N 0 0 191.194 0.145 10 0 ACAERN CCNc1ncnc(NC)c1N 40706793 167313997 /nfs/dbraw/zinc/31/39/97/167313997.db2.gz PIHLOVOPBBDJOV-UHFFFAOYSA-N 0 0 167.216 0.532 10 0 ACAERN CCNc1ncnc(OCC)c1N 40707467 167314018 /nfs/dbraw/zinc/31/40/18/167314018.db2.gz ZPSYRTXMHQUVDU-UHFFFAOYSA-N 0 0 182.227 0.889 10 0 ACAERN CCNc1nc(C)nc(N(C)C)n1 2012407 167314028 /nfs/dbraw/zinc/31/40/28/167314028.db2.gz DKTWSXSRXNKNCE-UHFFFAOYSA-N 0 0 181.243 0.678 10 0 ACAERN CCNc1nc(NO)nc(NCC)n1 34190913 167314049 /nfs/dbraw/zinc/31/40/49/167314049.db2.gz DYCDCCGPFPZBAD-UHFFFAOYSA-N 0 0 198.230 0.536 10 0 ACAERN CCNc1nc(OC)nc(OC)n1 58824879 167314094 /nfs/dbraw/zinc/31/40/94/167314094.db2.gz QDVDHENZWAELAU-UHFFFAOYSA-N 0 0 184.199 0.321 10 0 ACAERN CCNc1cn[nH]c1 35763764 167314096 /nfs/dbraw/zinc/31/40/96/167314096.db2.gz MWMMLUDXDJICIW-UHFFFAOYSA-N 0 0 111.148 0.842 10 0 ACAERN CCNc1nc(N)cc(F)n1 39088702 167314141 /nfs/dbraw/zinc/31/41/41/167314141.db2.gz UIBIGSQXWYSSDH-UHFFFAOYSA-N 0 0 156.164 0.630 10 0 ACAERN CCNc1nn2c(=O)cc(C)nc2[nH]1 72416792 167314211 /nfs/dbraw/zinc/31/42/11/167314211.db2.gz YLAYJNHCBSKPLF-UHFFFAOYSA-N 0 0 193.210 0.570 10 0 ACAERN CCNc1cnn(CC(=O)NC)c1 37786962 167314252 /nfs/dbraw/zinc/31/42/52/167314252.db2.gz KNNHRVUIBULJTD-UHFFFAOYSA-N 0 0 182.227 0.061 10 0 ACAERN CCNc1cnc(C(N)=O)cn1 103232859 167314305 /nfs/dbraw/zinc/31/43/05/167314305.db2.gz KYNCAEPMSFWCFT-UHFFFAOYSA-N 0 0 166.184 0.007 10 0 ACAERN CCNc1ncccc1C(N)=O 21499808 167314482 /nfs/dbraw/zinc/31/44/82/167314482.db2.gz WBVXWIKJOCQXDT-UHFFFAOYSA-N 0 0 165.196 0.612 10 0 ACAERN CCNc1ncc(O)c(C)n1 75540089 167314498 /nfs/dbraw/zinc/31/44/98/167314498.db2.gz URYMMBZGHOGVIL-UHFFFAOYSA-N 0 0 153.185 0.922 10 0 ACAERN CCNc1nccnc1C(N)=S 54396510 167314504 /nfs/dbraw/zinc/31/45/04/167314504.db2.gz APJKEQVHBADSSQ-UHFFFAOYSA-N 0 0 182.252 0.543 10 0 ACAERN CCNc1nc(Cl)nc(NC#N)n1 5853805 167314687 /nfs/dbraw/zinc/31/46/87/167314687.db2.gz QJIYJRADJWFSDW-UHFFFAOYSA-N 0 0 198.617 0.850 10 0 ACAERN CCNc1nc(C)[nH]c(=O)c1C 34136004 167314700 /nfs/dbraw/zinc/31/47/00/167314700.db2.gz ZEQSIMGMDKZNDZ-UHFFFAOYSA-N 0 0 167.212 0.819 10 0 ACAERN CCNc1nc(Cl)nc(NC)n1 2032764 167314747 /nfs/dbraw/zinc/31/47/47/167314747.db2.gz DDWNNIQSVZUJFV-UHFFFAOYSA-N 0 0 187.634 0.999 10 0 ACAERN CCNc1ncnc(Cl)n1 82004862 167314761 /nfs/dbraw/zinc/31/47/61/167314761.db2.gz WXABHENYUZQHTI-UHFFFAOYSA-N 0 0 158.592 0.957 10 0 ACAERN CCNc1nc(N)nc(SC)n1 32222656 167314990 /nfs/dbraw/zinc/31/49/90/167314990.db2.gz CMKCJDAIKRRBDY-UHFFFAOYSA-N 0 0 185.256 0.608 10 0 ACAERN CCNc1cnn(C)c(=O)c1Cl 38973725 167314994 /nfs/dbraw/zinc/31/49/94/167314994.db2.gz FIDUQPWEQDXSGH-UHFFFAOYSA-N 0 0 187.630 0.866 10 0 ACAERN CCNc1nonc1N 34474711 167315436 /nfs/dbraw/zinc/31/54/36/167315436.db2.gz RQEIXXVBSMVGBO-UHFFFAOYSA-N 0 0 128.135 0.084 10 0 ACAERN CCNn1ncc2c(O)ccc(N)c21 89200777 167315537 /nfs/dbraw/zinc/31/55/37/167315537.db2.gz DQACEMBEVKRISZ-UHFFFAOYSA-N 0 0 192.222 0.888 10 0 ACAERN CCNc1ncncn1 2038068 167315685 /nfs/dbraw/zinc/31/56/85/167315685.db2.gz HLWWUAGXWCWAKG-UHFFFAOYSA-N 0 0 124.147 0.303 10 0 ACAERN CCNn1c(=O)[nH]c2ccccc21 34077457 167315704 /nfs/dbraw/zinc/31/57/04/167315704.db2.gz RPORQALKZAATRU-UHFFFAOYSA-N 0 0 177.207 0.893 10 0 ACAERN CCNn1ncc2cc(O)c(N)cc21 89197724 167315732 /nfs/dbraw/zinc/31/57/32/167315732.db2.gz BQDJGQUMHHTMHC-UHFFFAOYSA-N 0 0 192.222 0.888 10 0 ACAERN CCNc1nnc(OC)s1 39140565 167315752 /nfs/dbraw/zinc/31/57/52/167315752.db2.gz QOVMLYGDWRKNRQ-UHFFFAOYSA-N 0 0 159.214 0.979 10 0 ACAERN CCNc1nnc(C)nn1 39270389 167315756 /nfs/dbraw/zinc/31/57/56/167315756.db2.gz UHQIUXQEESPKDH-UHFFFAOYSA-N 0 0 139.162 0.007 10 0 ACAERN CCNc1snnc1CO 50832828 167315839 /nfs/dbraw/zinc/31/58/39/167315839.db2.gz IVMTXPXGTGGZAZ-UHFFFAOYSA-N 0 0 159.214 0.462 10 0 ACAERN CCOC(O)=C1C(=O)NC(=O)C=C1C 106111633 167315991 /nfs/dbraw/zinc/31/59/91/167315991.db2.gz BXVHUUDIAMTVGU-CLFYSBASSA-N 0 0 197.190 0.395 10 0 ACAERN CCNc1nonc1C 75824970 167316189 /nfs/dbraw/zinc/31/61/89/167316189.db2.gz IUDFKYXOKWNKMD-UHFFFAOYSA-N 0 0 127.147 0.810 10 0 ACAERN CCNc1ncns1 72416360 167316214 /nfs/dbraw/zinc/31/62/14/167316214.db2.gz OJJLXUVCJDKHDT-UHFFFAOYSA-N 0 0 129.188 0.970 10 0 ACAERN CCNc1nnc(C(C)(C)C)nn1 39270387 167316362 /nfs/dbraw/zinc/31/63/62/167316362.db2.gz QBMMCCLQEJXAMI-UHFFFAOYSA-N 0 0 181.243 0.996 10 0 ACAERN CCOC(=N)Cc1ncc[nH]1 39090967 167316613 /nfs/dbraw/zinc/31/66/13/167316613.db2.gz CMGKKBIPOFIMDC-UHFFFAOYSA-N 0 0 153.185 0.966 10 0 ACAERN CCOC(=N)c1ncccn1 37928029 167317235 /nfs/dbraw/zinc/31/72/35/167317235.db2.gz NNSFZMDPDRTGCE-UHFFFAOYSA-N 0 0 151.169 0.838 10 0 ACAERN CCOC(=N)CNC(=O)C(C)C 45823835 167317649 /nfs/dbraw/zinc/31/76/49/167317649.db2.gz IWYROMMQYJBZHJ-UHFFFAOYSA-N 0 0 172.228 0.772 10 0 ACAERN CCOC(=O)C=C(C)NCCO 103559684 167317802 /nfs/dbraw/zinc/31/78/02/167317802.db2.gz CUGCWSPLYQOCSG-SREVYHEPSA-N 0 0 173.212 0.035 10 0 ACAERN CCOC(=O)/C=C(\C)C1OCCO1 44231756 167317837 /nfs/dbraw/zinc/31/78/37/167317837.db2.gz JJZPYZBNESYWRH-VOTSOKGWSA-N 0 0 186.207 0.869 10 0 ACAERN CCOC(=N)Cn1ccnc1 256004885 167318109 /nfs/dbraw/zinc/31/81/09/167318109.db2.gz UPJMRFUPCNYAEX-UHFFFAOYSA-N 0 0 153.185 0.897 10 0 ACAERN CCOC(=O)C(NC(C)=O)=C(C)O 100296068 167318182 /nfs/dbraw/zinc/31/81/82/167318182.db2.gz YHWKBPAQMGKZGN-ALCCZGGFSA-N 0 0 187.195 0.475 10 0 ACAERN CCOC(=N)OCC 1841003 167318349 /nfs/dbraw/zinc/31/83/49/167318349.db2.gz IOPGBGMYUPEGOK-UHFFFAOYSA-N 0 0 117.148 0.994 10 0 ACAERN CCOC(=N)CS(C)(=O)=O 52789276 167318431 /nfs/dbraw/zinc/31/84/31/167318431.db2.gz GZTZDIUJBUFCJN-UHFFFAOYSA-N 0 0 165.214 0.045 10 0 ACAERN CCOC(=O)/C=C/C1OCCO1 44231839 167318554 /nfs/dbraw/zinc/31/85/54/167318554.db2.gz RJMVRPHVBPKMMR-ONEGZZNKSA-N 0 0 172.180 0.479 10 0 ACAERN CCOC(=O)/C=C/C(=O)OC 34333856 167318639 /nfs/dbraw/zinc/31/86/39/167318639.db2.gz JDOZUYVDIAKODH-SNAWJCMRSA-N 0 0 158.153 0.279 10 0 ACAERN CCOC(=O)C=C(N)CC 104587831 167318756 /nfs/dbraw/zinc/31/87/56/167318756.db2.gz ZRLNPHNIOXIZHR-AATRIKPKSA-N 0 0 143.186 0.802 10 0 ACAERN CCOC(=N)c1cnccn1 37928035 167318768 /nfs/dbraw/zinc/31/87/68/167318768.db2.gz ICHBONQBEXXHKC-UHFFFAOYSA-N 0 0 151.169 0.838 10 0 ACAERN CCOC(=N)c1cnn(C)c1 37928117 167318771 /nfs/dbraw/zinc/31/87/71/167318771.db2.gz FCYSKEMGMXHVPB-UHFFFAOYSA-N 0 0 153.185 0.782 10 0 ACAERN CCOC(=O)/C=C\c1cccc[n+]1[O-] 90461280 167320225 /nfs/dbraw/zinc/32/02/25/167320225.db2.gz UNFGPZXTXRKHKH-SREVYHEPSA-N 0 0 193.202 0.896 10 0 ACAERN CCOC(=O)/C=C1/COC[C@]1(C)O 104844689 167320236 /nfs/dbraw/zinc/32/02/36/167320236.db2.gz XQHXILUINFZARU-WYDVEAGSSA-N 0 0 186.207 0.257 10 0 ACAERN CCOC(=O)C=C1CSC(=O)N1 103593021 167320265 /nfs/dbraw/zinc/32/02/65/167320265.db2.gz CJPCXEOFDJEFOK-HYXAFXHYSA-N 0 0 187.220 0.890 10 0 ACAERN CCOC(=O)C(=O)NC(C)(C)CC 7260706 167320415 /nfs/dbraw/zinc/32/04/15/167320415.db2.gz MIOQIBUOKRLOBK-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN CCOC(=O)/C=C\[C@H]1O[C@H]1C 35190126 167320428 /nfs/dbraw/zinc/32/04/28/167320428.db2.gz SLYGAZAJIHMCNT-SXGPTOSISA-N 0 0 156.181 0.893 10 0 ACAERN CCOC(=O)C(=O)C(C)(F)F 39125763 167320500 /nfs/dbraw/zinc/32/05/00/167320500.db2.gz IBYMLJXLJWWHLN-UHFFFAOYSA-N 0 0 166.123 0.774 10 0 ACAERN CCOC(=O)/C=C\[C@H]1O[C@@H]1C 38804175 167320657 /nfs/dbraw/zinc/32/06/57/167320657.db2.gz SLYGAZAJIHMCNT-ZOKMNZMGSA-N 0 0 156.181 0.893 10 0 ACAERN CCOC(=O)C(=O)N[C@H]1CC1(C)C 45140719 167320772 /nfs/dbraw/zinc/32/07/72/167320772.db2.gz KSXLRSLKUNFMFU-LURJTMIESA-N 0 0 185.223 0.464 10 0 ACAERN CCOC(=O)/C=C1/COC[C@@]1(C)O 104844686 167320795 /nfs/dbraw/zinc/32/07/95/167320795.db2.gz XQHXILUINFZARU-WQAKUFEDSA-N 0 0 186.207 0.257 10 0 ACAERN CCOC(=O)C=C1CSCCN1 15999330 167320926 /nfs/dbraw/zinc/32/09/26/167320926.db2.gz XVOHMQXAJYBLSP-ALCCZGGFSA-N 0 0 187.264 0.770 10 0 ACAERN CCOC(=O)/C=C/OC(C)=O 14620069 167320947 /nfs/dbraw/zinc/32/09/47/167320947.db2.gz CTQAODRCOVPAEH-SNAWJCMRSA-N 0 0 158.153 0.626 10 0 ACAERN CCOC(=O)C(=O)NCC1CCCC1 36112769 167320974 /nfs/dbraw/zinc/32/09/74/167320974.db2.gz KAITUDXKCYAYQQ-UHFFFAOYSA-N 0 0 199.250 0.856 10 0 ACAERN CCOC(=O)C(=O)NCCC(C)C 5795788 167320995 /nfs/dbraw/zinc/32/09/95/167320995.db2.gz LRSIKNTYGRUGBI-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN CCOC(=O)/C=C/C=C/CO 22002958 167321068 /nfs/dbraw/zinc/32/10/68/167321068.db2.gz ISAAJWKJMFDIDV-GGWOSOGESA-N 0 0 156.181 0.654 10 0 ACAERN CCOC(=O)/C=C/[N+](=O)[O-] 38250975 167321102 /nfs/dbraw/zinc/32/11/02/167321102.db2.gz HOTCCRPFEOUSLL-ONEGZZNKSA-N 0 0 145.114 0.340 10 0 ACAERN CCOC(=O)C=CNC 39207236 167321340 /nfs/dbraw/zinc/32/13/40/167321340.db2.gz GEMFWNIEDMYQPE-SNAWJCMRSA-N 0 0 129.159 0.283 10 0 ACAERN CCOC(=O)C(=O)N1CC[C@H](C)C1 40726340 167321345 /nfs/dbraw/zinc/32/13/45/167321345.db2.gz UTMWIACQVGPODZ-ZETCQYMHSA-N 0 0 185.223 0.418 10 0 ACAERN CCOC(=O)C(=O)N[C@@H]1CC1(C)C 45140717 167321629 /nfs/dbraw/zinc/32/16/29/167321629.db2.gz KSXLRSLKUNFMFU-ZCFIWIBFSA-N 0 0 185.223 0.464 10 0 ACAERN CCOC(=O)/C=C\[C@@H]1O[C@H]1C 35190127 167321706 /nfs/dbraw/zinc/32/17/06/167321706.db2.gz SLYGAZAJIHMCNT-WDBURRJTSA-N 0 0 156.181 0.893 10 0 ACAERN CCOC(=O)C=C1COCCN1 83271650 167321716 /nfs/dbraw/zinc/32/17/16/167321716.db2.gz ILIJRYXGOWVUBR-ALCCZGGFSA-N 0 0 171.196 0.053 10 0 ACAERN CCOC(=O)C(=N)CC 39244513 167321862 /nfs/dbraw/zinc/32/18/62/167321862.db2.gz UIKOVWUYANJUPR-UHFFFAOYSA-N 0 0 129.159 0.979 10 0 ACAERN CCOC(=O)C(O)=C(C)C(=O)CC 100043004 167321934 /nfs/dbraw/zinc/32/19/34/167321934.db2.gz UUDJREZGIPQANP-LURJTMIESA-N 0 0 186.207 0.734 10 0 ACAERN CCOC(=O)C=CN 35567319 167321945 /nfs/dbraw/zinc/32/19/45/167321945.db2.gz FABIVEGAPONRAI-ONEGZZNKSA-N 0 0 115.132 0.022 10 0 ACAERN CCOC(=O)C(=O)Oc1ccccn1 39116773 167321991 /nfs/dbraw/zinc/32/19/91/167321991.db2.gz LSYHGFUNOIYPDR-UHFFFAOYSA-N 0 0 195.174 0.550 10 0 ACAERN CCOC(=O)/C=C\CO 98091144 167322043 /nfs/dbraw/zinc/32/20/43/167322043.db2.gz MKGMMNMIMLTXHO-ARJAWSKDSA-N 0 0 130.143 0.098 10 0 ACAERN CCOC(=O)/C=C\[C@@H]1O[C@@H]1C 38804177 167322101 /nfs/dbraw/zinc/32/21/01/167322101.db2.gz SLYGAZAJIHMCNT-OMGMQQTBSA-N 0 0 156.181 0.893 10 0 ACAERN CCOC(=O)C(=O)NCC(C)(C)C 40495114 167322166 /nfs/dbraw/zinc/32/21/66/167322166.db2.gz XKWGAGGNWIBXGG-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN CCOC(=O)C(=O)Oc1cccnc1 39116783 167322372 /nfs/dbraw/zinc/32/23/72/167322372.db2.gz RFECQVWLUIKOAN-UHFFFAOYSA-N 0 0 195.174 0.550 10 0 ACAERN CCOC(=O)C(C)(C)NO 39072900 167322767 /nfs/dbraw/zinc/32/27/67/167322767.db2.gz ZQGMPBVGICOURS-UHFFFAOYSA-N 0 0 147.174 0.307 10 0 ACAERN CCOC(=O)C(=O)c1ccnn1C 75865637 167323179 /nfs/dbraw/zinc/32/31/79/167323179.db2.gz OLMUNWKKSMIJQJ-UHFFFAOYSA-N 0 0 182.179 0.166 10 0 ACAERN CCOC(=O)C(C)(C)NOC 39058242 167323656 /nfs/dbraw/zinc/32/36/56/167323656.db2.gz FJOCRARZNDVTTM-UHFFFAOYSA-N 0 0 161.201 0.479 10 0 ACAERN CCOC(=O)C1=C(C)C[C@@H](C)NC1=O 38804068 167323674 /nfs/dbraw/zinc/32/36/74/167323674.db2.gz KHBULXHBINADSG-SSDOTTSWSA-N 0 0 197.234 0.774 10 0 ACAERN CCOC(=O)C(O)=C(C)C(=O)CC 100043001 167323710 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/nfs/dbraw/zinc/34/54/61/167345461.db2.gz LAWSGTGLMQUCLR-UHFFFAOYSA-N 0 0 155.157 0.978 10 0 ACAERN CCOC(=O)N[C@H](C)CO 35233731 167345560 /nfs/dbraw/zinc/34/55/60/167345560.db2.gz RKYXSMCBIDZVQU-RXMQYKEDSA-N 0 0 147.174 0.113 10 0 ACAERN CCOC(=O)N[C@@H](C)C(=O)OCC 33945587 167345574 /nfs/dbraw/zinc/34/55/74/167345574.db2.gz OMECLFTURFUIIJ-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN CCOC(=O)[C@@H](C)C(=O)OC 26892073 167345600 /nfs/dbraw/zinc/34/56/00/167345600.db2.gz HRAVMVHGCAKBDV-YFKPBYRVSA-N 0 0 160.169 0.359 10 0 ACAERN CCOC(=O)[C@@H](C)C[S@](C)=O 43615995 167345680 /nfs/dbraw/zinc/34/56/80/167345680.db2.gz JQNVPDVFBBHSDL-UPONEAKYSA-N 0 0 178.253 0.564 10 0 ACAERN CCOC(=O)N[C@@H](C)C(OC)OC 34453766 167345818 /nfs/dbraw/zinc/34/58/18/167345818.db2.gz IBEFOHVJHZDMSX-LURJTMIESA-N 0 0 191.227 0.740 10 0 ACAERN CCOC(=O)[C@@H](C)C[S@@](=O)CC 49850004 167345832 /nfs/dbraw/zinc/34/58/32/167345832.db2.gz WWTANNAIAUNZBZ-JVXZTZIISA-N 0 0 192.280 0.954 10 0 ACAERN CCOC(=O)N[C@@H]1CCCOC1 82473562 167345892 /nfs/dbraw/zinc/34/58/92/167345892.db2.gz IYOVLQXHCGTWOF-SSDOTTSWSA-N 0 0 173.212 0.912 10 0 ACAERN CCOC(=O)Nc1noc(N)n1 39138967 167345961 /nfs/dbraw/zinc/34/59/61/167345961.db2.gz IXXADIJYSSTSAF-UHFFFAOYSA-N 0 0 172.144 0.220 10 0 ACAERN CCOC(=O)N[C@H](C)C(OC)OC 34453768 167345990 /nfs/dbraw/zinc/34/59/90/167345990.db2.gz IBEFOHVJHZDMSX-ZCFIWIBFSA-N 0 0 191.227 0.740 10 0 ACAERN CCOC(=O)[C@@H](C)CS(C)(=O)=O 49849992 167346028 /nfs/dbraw/zinc/34/60/28/167346028.db2.gz CKZMHKUCIDGJAX-LURJTMIESA-N 0 0 194.252 0.230 10 0 ACAERN CCOC(=O)[C@@H](C)CSCCO 43614832 167346155 /nfs/dbraw/zinc/34/61/55/167346155.db2.gz WPWKBHHBWDGHEM-ZETCQYMHSA-N 0 0 192.280 0.911 10 0 ACAERN CCOC(=O)Nc1c[nH]ccc1=O 75575854 167346177 /nfs/dbraw/zinc/34/61/77/167346177.db2.gz GPPVXMVTWNIWTG-UHFFFAOYSA-N 0 0 182.179 0.943 10 0 ACAERN CCOC(=O)Nc1nccc(=O)[nH]1 75576193 167346271 /nfs/dbraw/zinc/34/62/71/167346271.db2.gz GZRNSDKLWOWOLF-UHFFFAOYSA-N 0 0 183.167 0.751 10 0 ACAERN CCOC(=O)[C@@H](N)Cn1ccnc1C 45432788 167346549 /nfs/dbraw/zinc/34/65/49/167346549.db2.gz JJCFELOVWSZCAL-QMMMGPOBSA-N 0 0 197.238 0.082 10 0 ACAERN CCOC(=O)[C@@H](C)[S@@](=O)CC 43639043 167346638 /nfs/dbraw/zinc/34/66/38/167346638.db2.gz WTVURBWRHQJYFS-KSBSHMNSSA-N 0 0 178.253 0.707 10 0 ACAERN CCOC(=O)[C@@H](N)CO[C@@H](C)CC 45546374 167346661 /nfs/dbraw/zinc/34/66/61/167346661.db2.gz VIFWFPXWEHLWBQ-YUMQZZPRSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@@H](C)N1CCC(=O)CC1 43638658 167346798 /nfs/dbraw/zinc/34/67/98/167346798.db2.gz POIAOGWUQSOZDT-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1c[nH]nc1C 44363480 167346838 /nfs/dbraw/zinc/34/68/38/167346838.db2.gz HXUDSSIRCMWSHE-QMMMGPOBSA-N 0 0 197.238 0.151 10 0 ACAERN CCOC(=O)[C@@H](C)[S@@](C)=O 43639129 167346954 /nfs/dbraw/zinc/34/69/54/167346954.db2.gz DOIXEMQVZBXCNY-FWOIEVBISA-N 0 0 164.226 0.317 10 0 ACAERN CCOC(=O)[C@@H](CSC)NC 45595347 167347050 /nfs/dbraw/zinc/34/70/50/167347050.db2.gz PPVNVZRVWLIKBV-ZCFIWIBFSA-N 0 0 177.269 0.501 10 0 ACAERN CCOC(=O)[C@@H](C)Cn1cncn1 43614956 167347091 /nfs/dbraw/zinc/34/70/91/167347091.db2.gz IWTFJHFKKKMXIO-ZETCQYMHSA-N 0 0 183.211 0.477 10 0 ACAERN CCOC(=O)[C@@H](C)OCCCOC 43638244 167347164 /nfs/dbraw/zinc/34/71/64/167347164.db2.gz DIPBRMZTFUHOBN-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CCOC(=O)[C@@H](C)NCCCCO 43445659 167347208 /nfs/dbraw/zinc/34/72/08/167347208.db2.gz BJNFYCZFUFTNGC-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CCOC(=O)[C@@H](N)CSCC 32038641 167347232 /nfs/dbraw/zinc/34/72/32/167347232.db2.gz WRKSDJUJSIROCR-LURJTMIESA-N 0 0 177.269 0.630 10 0 ACAERN CCOC(=O)[C@@H](Cn1ccnc1)NC 45432019 167347301 /nfs/dbraw/zinc/34/73/01/167347301.db2.gz XEKVLRLJFSJYAX-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN CCOC(=O)[C@@H](C)NCc1ncc[nH]1 49715715 167347327 /nfs/dbraw/zinc/34/73/27/167347327.db2.gz STSKBTJOAMZQNC-SSDOTTSWSA-N 0 0 197.238 0.451 10 0 ACAERN CCOC(=O)[C@@H](N)C[C@H]1CCOC1 44068841 167347357 /nfs/dbraw/zinc/34/73/57/167347357.db2.gz XVRHRQOMQUHIOA-SFYZADRCSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@@H](N)C[C@@H]1CCOC1 44068833 167347364 /nfs/dbraw/zinc/34/73/64/167347364.db2.gz XVRHRQOMQUHIOA-YUMQZZPRSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1ccc[nH]1 44339506 167347425 /nfs/dbraw/zinc/34/74/25/167347425.db2.gz LAJAAOYQMDBQFV-QMMMGPOBSA-N 0 0 182.223 0.448 10 0 ACAERN CCOC(=O)[C@@H](Cn1cccn1)NC 45434916 167347584 /nfs/dbraw/zinc/34/75/84/167347584.db2.gz PPOHUAWNPMJCBM-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN CCOC(=O)[C@@H](C)NC(=O)[C@H]1C[C@@H]1C 42374462 167347618 /nfs/dbraw/zinc/34/76/18/167347618.db2.gz HZEIFBRNGFWTEK-RNJXMRFFSA-N 0 0 199.250 0.710 10 0 ACAERN CCOC(=O)[C@@H](CO)C(C)C 32137034 167347659 /nfs/dbraw/zinc/34/76/59/167347659.db2.gz SLRBAQZDMRTACB-ZETCQYMHSA-N 0 0 160.213 0.814 10 0 ACAERN CCOC(=O)[C@@H](N)[C@@H](O)C(C)(C)C 36448399 167347701 /nfs/dbraw/zinc/34/77/01/167347701.db2.gz LCSYHTMQWOIVFL-NKWVEPMBSA-N 0 0 189.255 0.284 10 0 ACAERN CCOC(=O)[C@@H](N)CCOC(C)C 62544423 167347723 /nfs/dbraw/zinc/34/77/23/167347723.db2.gz XYYMIJHJLJQIMJ-QMMMGPOBSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@@H](C)N(C)C 39369353 167347736 /nfs/dbraw/zinc/34/77/36/167347736.db2.gz UPGMLKNCPUCDSU-ZCFIWIBFSA-N 0 0 145.202 0.500 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1cccn1C 44339159 167347839 /nfs/dbraw/zinc/34/78/39/167347839.db2.gz YLIPXQBEBHKLDB-VIFPVBQESA-N 0 0 196.250 0.458 10 0 ACAERN CCOC(=O)[C@@H](C)NC=S 143465812 167347959 /nfs/dbraw/zinc/34/79/59/167347959.db2.gz LITCOIYALBALBA-RXMQYKEDSA-N 0 0 161.226 0.485 10 0 ACAERN CCOC(=O)[C@@H](C)S(=O)(=O)CC 43638959 167348020 /nfs/dbraw/zinc/34/80/20/167348020.db2.gz GQEAODZZRKQTCA-ZCFIWIBFSA-N 0 0 194.252 0.373 10 0 ACAERN CCOC(=O)[C@@H](N)Cn1cc(C)cn1 45436255 167348094 /nfs/dbraw/zinc/34/80/94/167348094.db2.gz OQLAUJSOMHFCEU-QMMMGPOBSA-N 0 0 197.238 0.082 10 0 ACAERN C[C@H]1OCC[C@@H]1NC(=O)c1cn[nH]c1 134587442 343946267 /nfs/dbraw/zinc/94/62/67/343946267.db2.gz MRFNDLSOPKIFQL-SVRRBLITSA-N 0 0 195.222 0.317 10 0 ACAERN CCOC(=O)[C@@H](N)CO[C@H](C)CC 45546371 167348222 /nfs/dbraw/zinc/34/82/22/167348222.db2.gz VIFWFPXWEHLWBQ-SFYZADRCSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1ccco1 44339166 167348229 /nfs/dbraw/zinc/34/82/29/167348229.db2.gz FJWPNSVWDLNWMB-QMMMGPOBSA-N 0 0 183.207 0.713 10 0 ACAERN CCOC(=O)[C@@H](N)COC(C)C 45502389 167348253 /nfs/dbraw/zinc/34/82/53/167348253.db2.gz OQOXLWMOKWOXJM-ZETCQYMHSA-N 0 0 175.228 0.302 10 0 ACAERN CCOC(=O)[C@@H](C)n1cncn1 43638395 167348353 /nfs/dbraw/zinc/34/83/53/167348353.db2.gz JPNYFDVRFUQACN-ZCFIWIBFSA-N 0 0 169.184 0.402 10 0 ACAERN CCOC(=O)[C@@H](C)OCCOC 43638065 167348360 /nfs/dbraw/zinc/34/83/60/167348360.db2.gz HCWZJRFWLDQJJU-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN CCOC(=O)[C@@H](F)C(=O)CF 105334404 167348384 /nfs/dbraw/zinc/34/83/84/167348384.db2.gz DBIGLYQTWDJYJI-YFKPBYRVSA-N 0 0 166.123 0.426 10 0 ACAERN CCOC(=O)[C@@H](C)Nc1ncccn1 49374346 167348445 /nfs/dbraw/zinc/34/84/45/167348445.db2.gz CEXXYBWNBABSAZ-SSDOTTSWSA-N 0 0 195.222 0.840 10 0 ACAERN CCOC(=O)[C@@H](C)NCCOC 32250781 167348460 /nfs/dbraw/zinc/34/84/60/167348460.db2.gz JPJZNQONFGVXIU-SSDOTTSWSA-N 0 0 175.228 0.174 10 0 ACAERN CCOC(=O)[C@@H](C)NC(C)(C)CO 43637752 167348483 /nfs/dbraw/zinc/34/84/83/167348483.db2.gz SVIQGWFMCLESKX-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1ccoc1 44339816 167348566 /nfs/dbraw/zinc/34/85/66/167348566.db2.gz QCLLWSKBPUFSJO-QMMMGPOBSA-N 0 0 183.207 0.713 10 0 ACAERN CCOC(=O)[C@@H](N)COCC(C)C 45501871 167348612 /nfs/dbraw/zinc/34/86/12/167348612.db2.gz LLXJRDHEGAQKAP-QMMMGPOBSA-N 0 0 189.255 0.549 10 0 ACAERN CCOC(=O)[C@@H](N)COC1CCC1 50521558 167348724 /nfs/dbraw/zinc/34/87/24/167348724.db2.gz JHGGORDSNFMYLT-QMMMGPOBSA-N 0 0 187.239 0.446 10 0 ACAERN CCOC(=O)[C@@H](C)[S@](C)=O 43639126 167348829 /nfs/dbraw/zinc/34/88/29/167348829.db2.gz DOIXEMQVZBXCNY-GPXNAGAYSA-N 0 0 164.226 0.317 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1c[nH]c(C)n1 44341162 167348952 /nfs/dbraw/zinc/34/89/52/167348952.db2.gz GBCGKSRELRMXQV-QMMMGPOBSA-N 0 0 197.238 0.151 10 0 ACAERN CCOC(=O)[C@@H](CC)C(=O)OC 26892082 167349054 /nfs/dbraw/zinc/34/90/54/167349054.db2.gz BCEVYZFCKQBMET-LURJTMIESA-N 0 0 174.196 0.749 10 0 ACAERN CCOC(=O)[C@@H](COC)NC(C)C 45507072 167349145 /nfs/dbraw/zinc/34/91/45/167349145.db2.gz QCPJZEXHIBLDME-MRVPVSSYSA-N 0 0 189.255 0.563 10 0 ACAERN CCOC(=O)[C@@H](N)Cc1[nH]cnc1C 34061346 167349150 /nfs/dbraw/zinc/34/91/50/167349150.db2.gz DVAGAVHAGDDHFF-ZETCQYMHSA-N 0 0 197.238 0.151 10 0 ACAERN CCOC(=O)[C@@H](N)CC(F)F 61892983 167349261 /nfs/dbraw/zinc/34/92/61/167349261.db2.gz MNDHSUAAFBEDFF-BYPYZUCNSA-N 0 0 167.155 0.532 10 0 ACAERN CCOC(=O)[C@@H](COC(C)C)NC 45502394 167349407 /nfs/dbraw/zinc/34/94/07/167349407.db2.gz ILARTPQGWAGCJS-MRVPVSSYSA-N 0 0 189.255 0.563 10 0 ACAERN CCOC(=O)[C@@H](N)C(F)F 210181295 167349477 /nfs/dbraw/zinc/34/94/77/167349477.db2.gz KHLRNPFXEIVPRJ-VKHMYHEASA-N 0 0 153.128 0.142 10 0 ACAERN CCOC(=O)[C@@H](N)COC(C)(C)C 45474358 167349570 /nfs/dbraw/zinc/34/95/70/167349570.db2.gz IDGZFRIRJWMSFZ-ZETCQYMHSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C 42374460 167349575 /nfs/dbraw/zinc/34/95/75/167349575.db2.gz HZEIFBRNGFWTEK-XLPZGREQSA-N 0 0 199.250 0.710 10 0 ACAERN CCOC(=O)[C@@H](C)n1ccc(N)n1 49954983 167349577 /nfs/dbraw/zinc/34/95/77/167349577.db2.gz QGNLJTOUCSBYFQ-ZCFIWIBFSA-N 0 0 183.211 0.589 10 0 ACAERN CCOC(=O)[C@@H](C)[S@](=O)CC 43639045 167349729 /nfs/dbraw/zinc/34/97/29/167349729.db2.gz WTVURBWRHQJYFS-KBUNVGBDSA-N 0 0 178.253 0.707 10 0 ACAERN CCOC(=O)[C@@H](C)N(C)CC 43638540 167349794 /nfs/dbraw/zinc/34/97/94/167349794.db2.gz NFNSNONZYIFIRL-SSDOTTSWSA-N 0 0 159.229 0.890 10 0 ACAERN CCOC(=O)[C@@H](N)COCC1CC1 45504839 167349837 /nfs/dbraw/zinc/34/98/37/167349837.db2.gz OAYVUYSBBQFUIF-QMMMGPOBSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@@H]1CCCN1C(=O)CC 36473167 167350000 /nfs/dbraw/zinc/35/00/00/167350000.db2.gz HKIFCYJNDQNWKV-QMMMGPOBSA-N 0 0 199.250 0.951 10 0 ACAERN 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/nfs/dbraw/zinc/35/67/67/167356767.db2.gz JQNVPDVFBBHSDL-KSBSHMNSSA-N 0 0 178.253 0.564 10 0 ACAERN CCOC(=O)[C@@](C)(CSC)NC 45595149 167356780 /nfs/dbraw/zinc/35/67/80/167356780.db2.gz CHXWBUSMGAZLNJ-MRVPVSSYSA-N 0 0 191.296 0.891 10 0 ACAERN CCOC(=O)[C@@]1(Cl)CCOC1=O 39241299 167356793 /nfs/dbraw/zinc/35/67/93/167356793.db2.gz JUGIGHBLCSZCKY-ZETCQYMHSA-N 0 0 192.598 0.474 10 0 ACAERN CCOC(=O)[C@H](C)N(C)C 39369354 167356796 /nfs/dbraw/zinc/35/67/96/167356796.db2.gz UPGMLKNCPUCDSU-LURJTMIESA-N 0 0 145.202 0.500 10 0 ACAERN CCOC(=O)[C@H](C)CS(C)(=O)=O 49849994 167356833 /nfs/dbraw/zinc/35/68/33/167356833.db2.gz CKZMHKUCIDGJAX-ZCFIWIBFSA-N 0 0 194.252 0.230 10 0 ACAERN CCOC(=O)[C@H](C)C[S@@](=O)CC 49850006 167356861 /nfs/dbraw/zinc/35/68/61/167356861.db2.gz WWTANNAIAUNZBZ-JMCQJSRRSA-N 0 0 192.280 0.954 10 0 ACAERN CCOC(=O)[C@@H]1[C@H]2C(=O)CS[C@H]21 38950255 167356920 /nfs/dbraw/zinc/35/69/20/167356920.db2.gz KMDNAMRKHPLLTR-FSDSQADBSA-N 0 0 186.232 0.480 10 0 ACAERN CCOC(=O)[C@H](C)CSCCO 43614833 167356996 /nfs/dbraw/zinc/35/69/96/167356996.db2.gz WPWKBHHBWDGHEM-SSDOTTSWSA-N 0 0 192.280 0.911 10 0 ACAERN CCOC(=O)[C@@](C)(N)Cn1cccn1 45434985 167357008 /nfs/dbraw/zinc/35/70/08/167357008.db2.gz HDNLVYZZQGKVRQ-VIFPVBQESA-N 0 0 197.238 0.164 10 0 ACAERN CCOC(=O)[C@@]1(N)CC1(F)F 95774573 167357078 /nfs/dbraw/zinc/35/70/78/167357078.db2.gz MVFCXCONKUYVPZ-YFKPBYRVSA-N 0 0 165.139 0.286 10 0 ACAERN CCOC(=O)[C@H](C)C[S@](=O)CC 49850009 167357110 /nfs/dbraw/zinc/35/71/10/167357110.db2.gz WWTANNAIAUNZBZ-KRTXAFLBSA-N 0 0 192.280 0.954 10 0 ACAERN CCOC(=O)[C@@](C)(CCOC)NC 45044133 167357113 /nfs/dbraw/zinc/35/71/13/167357113.db2.gz SSNXKFDNBNIREC-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN CCOC(=O)[C@@]1(CC)CCCNC1=O 34480781 167357179 /nfs/dbraw/zinc/35/71/79/167357179.db2.gz TVKQOZBDAZOPIE-JTQLQIEISA-N 0 0 199.250 0.856 10 0 ACAERN CCOC(=O)[C@@]1(N)CCCSC1 61590512 167357233 /nfs/dbraw/zinc/35/72/33/167357233.db2.gz XEOOSNAGOWUCDU-MRVPVSSYSA-N 0 0 189.280 0.774 10 0 ACAERN CCOC(=O)[C@H](C)C(=O)OC 26892078 167357332 /nfs/dbraw/zinc/35/73/32/167357332.db2.gz HRAVMVHGCAKBDV-RXMQYKEDSA-N 0 0 160.169 0.359 10 0 ACAERN CCOC(=O)[C@@]1(F)[C@@H]2CCC(=O)[C@@H]21 34049752 167357466 /nfs/dbraw/zinc/35/74/66/167357466.db2.gz KTHVHYFSCLTFTI-SLBFFKMLSA-N 0 0 186.182 0.867 10 0 ACAERN CCOC(=O)[C@@]12CCCN1C(=O)CC2 91369120 167357621 /nfs/dbraw/zinc/35/76/21/167357621.db2.gz KCULYXOTTIIJIR-JTQLQIEISA-N 0 0 197.234 0.705 10 0 ACAERN CCOC(=O)[C@@]1(N)CC1=C1CC1 21989328 167357664 /nfs/dbraw/zinc/35/76/64/167357664.db2.gz DLHQQVCKIUVKCU-SECBINFHSA-N 0 0 167.208 0.741 10 0 ACAERN CCOC(=O)[C@@](C)(O)c1cccnc1 50975289 167357669 /nfs/dbraw/zinc/35/76/69/167357669.db2.gz ILTUNGZVWXJSFI-JTQLQIEISA-N 0 0 195.218 0.852 10 0 ACAERN CCOC(=O)[C@@]1(N)C[C@H]1C(F)(F)F 39084351 167357680 /nfs/dbraw/zinc/35/76/80/167357680.db2.gz QXHOEPWYLQWYND-INEUFUBQSA-N 0 0 197.156 0.829 10 0 ACAERN CCOC(=O)[C@@]12O[C@@H]1CCC2=O 196589183 167357802 /nfs/dbraw/zinc/35/78/02/167357802.db2.gz HYHDHXJMRRIXKZ-SVRRBLITSA-N 0 0 170.164 0.050 10 0 ACAERN CCOC(=O)[C@@](C)(N)COC(C)C 45501944 167357817 /nfs/dbraw/zinc/35/78/17/167357817.db2.gz VYTLUYKEVSFLKX-VIFPVBQESA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@@]1(C)CCCCC(=O)N1 1616772 167357836 /nfs/dbraw/zinc/35/78/36/167357836.db2.gz LLTKFPYOHKLIAH-SNVBAGLBSA-N 0 0 199.250 0.998 10 0 ACAERN CCOC(=O)[C@H](Cn1ccnc1)NC 45432022 167358129 /nfs/dbraw/zinc/35/81/29/167358129.db2.gz XEKVLRLJFSJYAX-QMMMGPOBSA-N 0 0 197.238 0.034 10 0 ACAERN CCOC(=O)[C@H](C)OCCCOC 43638245 167358179 /nfs/dbraw/zinc/35/81/79/167358179.db2.gz DIPBRMZTFUHOBN-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN CCOC(=O)[C@H](COC(C)C)NC 45502395 167358234 /nfs/dbraw/zinc/35/82/34/167358234.db2.gz ILARTPQGWAGCJS-QMMMGPOBSA-N 0 0 189.255 0.563 10 0 ACAERN CCOC(=O)[C@H](C)n1cncn1 43638396 167358313 /nfs/dbraw/zinc/35/83/13/167358313.db2.gz JPNYFDVRFUQACN-LURJTMIESA-N 0 0 169.184 0.402 10 0 ACAERN CCOC(=O)[C@H](Cn1cccn1)NC 45434919 167358316 /nfs/dbraw/zinc/35/83/16/167358316.db2.gz PPOHUAWNPMJCBM-QMMMGPOBSA-N 0 0 197.238 0.034 10 0 ACAERN CCOC(=O)[C@H](N)COC(C)(C)C 45474357 167358321 /nfs/dbraw/zinc/35/83/21/167358321.db2.gz IDGZFRIRJWMSFZ-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H]1CCCO1 95774236 167358350 /nfs/dbraw/zinc/35/83/50/167358350.db2.gz UFLLEOMCRHLYHU-NKWVEPMBSA-N 0 0 173.212 0.056 10 0 ACAERN CCOC(=O)[C@H](N)c1cccc(C)n1 72201426 167358377 /nfs/dbraw/zinc/35/83/77/167358377.db2.gz ZOEJDKRFIAOHFE-SECBINFHSA-N 0 0 194.234 0.953 10 0 ACAERN CCOC(=O)[C@H](F)C(=O)CF 105334398 167358387 /nfs/dbraw/zinc/35/83/87/167358387.db2.gz DBIGLYQTWDJYJI-RXMQYKEDSA-N 0 0 166.123 0.426 10 0 ACAERN CCOC(=O)[C@H](C)NC(C)(C)CO 43637753 167358422 /nfs/dbraw/zinc/35/84/22/167358422.db2.gz SVIQGWFMCLESKX-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN CCOC(=O)[C@H](CC)C(=O)OC 26892086 167358429 /nfs/dbraw/zinc/35/84/29/167358429.db2.gz BCEVYZFCKQBMET-ZCFIWIBFSA-N 0 0 174.196 0.749 10 0 ACAERN CCOC(=O)[C@H](N)Cc1ccoc1 44339812 167358448 /nfs/dbraw/zinc/35/84/48/167358448.db2.gz QCLLWSKBPUFSJO-MRVPVSSYSA-N 0 0 183.207 0.713 10 0 ACAERN CCOC(=O)[C@H](C)NCc1ncc[nH]1 49715717 167358470 /nfs/dbraw/zinc/35/84/70/167358470.db2.gz STSKBTJOAMZQNC-ZETCQYMHSA-N 0 0 197.238 0.451 10 0 ACAERN CCOC(=O)[C@H](N)c1ccc(C)cn1 33789622 167358519 /nfs/dbraw/zinc/35/85/19/167358519.db2.gz MUEAZJQHCWDBRW-SECBINFHSA-N 0 0 194.234 0.953 10 0 ACAERN C[C@H]1OCC[C@@H]1Nc1cc(N)ncn1 134608712 343947284 /nfs/dbraw/zinc/94/72/84/343947284.db2.gz ZSDLTIYAWGXQAE-RQJHMYQMSA-N 0 0 194.238 0.648 10 0 ACAERN CCOC(=O)[C@H](N)Cn1cc(C)cn1 45436253 167358692 /nfs/dbraw/zinc/35/86/92/167358692.db2.gz OQLAUJSOMHFCEU-MRVPVSSYSA-N 0 0 197.238 0.082 10 0 ACAERN CCOC(=O)[C@H](N)C[C@@H]1CCOC1 44068829 167358701 /nfs/dbraw/zinc/35/87/01/167358701.db2.gz XVRHRQOMQUHIOA-JGVFFNPUSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@H](N)[C@H]1CCCO1 95774240 167358776 /nfs/dbraw/zinc/35/87/76/167358776.db2.gz UFLLEOMCRHLYHU-RNFRBKRXSA-N 0 0 173.212 0.056 10 0 ACAERN CCOC(=O)[C@H](C)[S@@](=O)CC 43639044 167358894 /nfs/dbraw/zinc/35/88/94/167358894.db2.gz WTVURBWRHQJYFS-UPONEAKYSA-N 0 0 178.253 0.707 10 0 ACAERN CCOC(=O)[C@H](C)S(=O)(=O)CC 43638960 167358979 /nfs/dbraw/zinc/35/89/79/167358979.db2.gz GQEAODZZRKQTCA-LURJTMIESA-N 0 0 194.252 0.373 10 0 ACAERN CCOC(=O)[C@H](N)CC(F)F 61892982 167359013 /nfs/dbraw/zinc/35/90/13/167359013.db2.gz MNDHSUAAFBEDFF-SCSAIBSYSA-N 0 0 167.155 0.532 10 0 ACAERN CCOC(=O)[C@H](C)[S@](=O)CC 43639046 167359062 /nfs/dbraw/zinc/35/90/62/167359062.db2.gz WTVURBWRHQJYFS-KGFZYKRKSA-N 0 0 178.253 0.707 10 0 ACAERN CCOC(=O)[C@H](N)C[C@H]1CCOC1 44068837 167359159 /nfs/dbraw/zinc/35/91/59/167359159.db2.gz XVRHRQOMQUHIOA-HTQZYQBOSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@H](N)CO[C@H](C)CC 45546377 167359227 /nfs/dbraw/zinc/35/92/27/167359227.db2.gz VIFWFPXWEHLWBQ-HTQZYQBOSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@H](C)NC=S 39072943 167359293 /nfs/dbraw/zinc/35/92/93/167359293.db2.gz LITCOIYALBALBA-YFKPBYRVSA-N 0 0 161.226 0.485 10 0 ACAERN CCOC(=O)[C@H](C)NCCOC 32250785 167359345 /nfs/dbraw/zinc/35/93/45/167359345.db2.gz JPJZNQONFGVXIU-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN CCOC(=O)[C@H](N)CCOC(C)C 62544422 167359353 /nfs/dbraw/zinc/35/93/53/167359353.db2.gz XYYMIJHJLJQIMJ-MRVPVSSYSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@H](C)OCCOC 43638066 167359371 /nfs/dbraw/zinc/35/93/71/167359371.db2.gz HCWZJRFWLDQJJU-ZETCQYMHSA-N 0 0 176.212 0.601 10 0 ACAERN CCOC(=O)[C@H](C)NC(C)=S 143466256 167359381 /nfs/dbraw/zinc/35/93/81/167359381.db2.gz UUYPXZSYANPYRJ-YFKPBYRVSA-N 0 0 175.253 0.875 10 0 ACAERN CCOC(=O)[C@H](N)COCC(C)C 45501869 167359439 /nfs/dbraw/zinc/35/94/39/167359439.db2.gz LLXJRDHEGAQKAP-MRVPVSSYSA-N 0 0 189.255 0.549 10 0 ACAERN CCOC(=O)[C@H](N)COC1CCC1 50521557 167359502 /nfs/dbraw/zinc/35/95/02/167359502.db2.gz JHGGORDSNFMYLT-MRVPVSSYSA-N 0 0 187.239 0.446 10 0 ACAERN CCOC(=O)[C@H](N)c1c(C)n[nH]c1C 76134485 167359506 /nfs/dbraw/zinc/35/95/06/167359506.db2.gz FZVGMHQRAHOUOK-MRVPVSSYSA-N 0 0 197.238 0.589 10 0 ACAERN CCOC(=O)[C@H](N)Cn1ccnc1C 45432785 167359535 /nfs/dbraw/zinc/35/95/35/167359535.db2.gz JJCFELOVWSZCAL-MRVPVSSYSA-N 0 0 197.238 0.082 10 0 ACAERN CCOC(=O)[C@H](N)Cc1[nH]cnc1C 34061345 167359617 /nfs/dbraw/zinc/35/96/17/167359617.db2.gz DVAGAVHAGDDHFF-SSDOTTSWSA-N 0 0 197.238 0.151 10 0 ACAERN CCOC(=O)[C@H](N)CO[C@@H](C)CC 45546379 167359663 /nfs/dbraw/zinc/35/96/63/167359663.db2.gz VIFWFPXWEHLWBQ-JGVFFNPUSA-N 0 0 189.255 0.692 10 0 ACAERN CCOC(=O)[C@H](CSC)NC 45595349 167359705 /nfs/dbraw/zinc/35/97/05/167359705.db2.gz PPVNVZRVWLIKBV-LURJTMIESA-N 0 0 177.269 0.501 10 0 ACAERN CCOC(=O)[C@H](C)Nc1ncccn1 49374348 167359716 /nfs/dbraw/zinc/35/97/16/167359716.db2.gz CEXXYBWNBABSAZ-ZETCQYMHSA-N 0 0 195.222 0.840 10 0 ACAERN CCOC(=O)[C@H](CO)C(C)C 32137035 167359718 /nfs/dbraw/zinc/35/97/18/167359718.db2.gz SLRBAQZDMRTACB-SSDOTTSWSA-N 0 0 160.213 0.814 10 0 ACAERN CCOC(=O)[C@H](N)Cc1ccc[nH]1 44339503 167359778 /nfs/dbraw/zinc/35/97/78/167359778.db2.gz LAJAAOYQMDBQFV-MRVPVSSYSA-N 0 0 182.223 0.448 10 0 ACAERN CCOC(=O)[C@H](N)C(F)F 39057610 167359813 /nfs/dbraw/zinc/35/98/13/167359813.db2.gz KHLRNPFXEIVPRJ-GSVOUGTGSA-N 0 0 153.128 0.142 10 0 ACAERN CCOC(=O)[C@H](COC)NC(C)C 45507074 167359817 /nfs/dbraw/zinc/35/98/17/167359817.db2.gz QCPJZEXHIBLDME-QMMMGPOBSA-N 0 0 189.255 0.563 10 0 ACAERN CCOC(=O)[C@H](C)[S@](C)=O 43639128 167359911 /nfs/dbraw/zinc/35/99/11/167359911.db2.gz DOIXEMQVZBXCNY-XUOSJQGZSA-N 0 0 164.226 0.317 10 0 ACAERN CCOC(=O)[C@H](N)COC(C)C 45502388 167359921 /nfs/dbraw/zinc/35/99/21/167359921.db2.gz OQOXLWMOKWOXJM-SSDOTTSWSA-N 0 0 175.228 0.302 10 0 ACAERN CCOC(=O)[C@H](N)Cc1cccn1C 44339156 167359959 /nfs/dbraw/zinc/35/99/59/167359959.db2.gz YLIPXQBEBHKLDB-SECBINFHSA-N 0 0 196.250 0.458 10 0 ACAERN CCOC(=O)[C@H](N)Cc1c[nH]c(C)n1 44341158 167360032 /nfs/dbraw/zinc/36/00/32/167360032.db2.gz GBCGKSRELRMXQV-MRVPVSSYSA-N 0 0 197.238 0.151 10 0 ACAERN CCOC(=O)[C@H](C)[S@@](C)=O 43639130 167360067 /nfs/dbraw/zinc/36/00/67/167360067.db2.gz DOIXEMQVZBXCNY-RRAGMBSWSA-N 0 0 164.226 0.317 10 0 ACAERN CCOC(=O)[C@H](N)Cc1ccco1 44339163 167360103 /nfs/dbraw/zinc/36/01/03/167360103.db2.gz FJWPNSVWDLNWMB-MRVPVSSYSA-N 0 0 183.207 0.713 10 0 ACAERN CCOC(=O)[C@H](C)n1ccc(N)n1 49954984 167360110 /nfs/dbraw/zinc/36/01/10/167360110.db2.gz QGNLJTOUCSBYFQ-LURJTMIESA-N 0 0 183.211 0.589 10 0 ACAERN CCOC(=O)[C@H](N)CSCC 34287205 167360135 /nfs/dbraw/zinc/36/01/35/167360135.db2.gz WRKSDJUJSIROCR-ZCFIWIBFSA-N 0 0 177.269 0.630 10 0 ACAERN CCOC(=O)[C@H](C)NCCCCO 43445660 167360142 /nfs/dbraw/zinc/36/01/42/167360142.db2.gz BJNFYCZFUFTNGC-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN CCOC(=O)[C@H](N)Cc1c[nH]nc1C 44363475 167360166 /nfs/dbraw/zinc/36/01/66/167360166.db2.gz HXUDSSIRCMWSHE-MRVPVSSYSA-N 0 0 197.238 0.151 10 0 ACAERN CCOC(=O)[C@H](N)COCC1CC1 45504838 167360180 /nfs/dbraw/zinc/36/01/80/167360180.db2.gz OAYVUYSBBQFUIF-MRVPVSSYSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@H]1CCCN1N=O 5650670 167360408 /nfs/dbraw/zinc/36/04/08/167360408.db2.gz CPURSCKAPPWVBT-ZCFIWIBFSA-N 0 0 172.184 0.695 10 0 ACAERN CCOC(=O)[C@H]1CCC=NN1 39057913 167360420 /nfs/dbraw/zinc/36/04/20/167360420.db2.gz HNPOOVOQHHLWMP-ZCFIWIBFSA-N 0 0 156.185 0.287 10 0 ACAERN CCOC(=O)[C@H](O)c1ccccc1O 76162335 167360429 /nfs/dbraw/zinc/36/04/29/167360429.db2.gz DNJOKDKCNPVVDR-SECBINFHSA-N 0 0 196.202 0.989 10 0 ACAERN CCOC(=O)[C@H]1CC(C)=NO1 39398275 167360482 /nfs/dbraw/zinc/36/04/82/167360482.db2.gz PANVQYQDKCEJEG-ZCFIWIBFSA-N 0 0 157.169 0.714 10 0 ACAERN CCOC(=O)[C@H](O)[C@H](C)CC 39374929 167360492 /nfs/dbraw/zinc/36/04/92/167360492.db2.gz TXLBCYISDOYPIH-RNFRBKRXSA-N 0 0 160.213 0.957 10 0 endogenous,in-man ACAERN CCOC(=O)[C@H]1CC(C)=CCN1 34597261 167360500 /nfs/dbraw/zinc/36/05/00/167360500.db2.gz UVJGMSXHDGIATL-MRVPVSSYSA-N 0 0 169.224 0.858 10 0 ACAERN CCOC(=O)[C@H](O)c1ccnn1C 76163110 167360526 /nfs/dbraw/zinc/36/05/26/167360526.db2.gz GDJCJEOVOWXTOY-SSDOTTSWSA-N 0 0 184.195 0.017 10 0 ACAERN CCOC(=O)[C@H](O)c1nccs1 76162327 167360534 /nfs/dbraw/zinc/36/05/34/167360534.db2.gz STCIZVMMDBVIDT-RXMQYKEDSA-N 0 0 187.220 0.740 10 0 ACAERN CCOC(=O)[C@H](N)c1nccs1 76134462 167360539 /nfs/dbraw/zinc/36/05/39/167360539.db2.gz DLFOGBQCPQYJHZ-RXMQYKEDSA-N 0 0 186.236 0.706 10 0 ACAERN CCOC(=O)C1=C(O)CSCC1 34446450 167360710 /nfs/dbraw/zinc/36/07/10/167360710.db2.gz CUEMSJZZZBIOJN-LURJTMIESA-N 0 0 188.248 0.872 10 0 ACAERN CCOC(=O)[C@H](O)Cc1ccncc1 76164877 167360718 /nfs/dbraw/zinc/36/07/18/167360718.db2.gz SDBBONHNOXEYIP-SECBINFHSA-N 0 0 195.218 0.548 10 0 ACAERN CCOC(=O)[C@H]1CCC(=O)N1C(C)=O 6758341 167360721 /nfs/dbraw/zinc/36/07/21/167360721.db2.gz XWRQGBRYBZQVKD-SSDOTTSWSA-N 0 0 199.206 0.087 10 0 in-vitro ACAERN CCOC(=O)[C@H]1CCCN1C(N)=O 42714277 167360724 /nfs/dbraw/zinc/36/07/24/167360724.db2.gz NXBVZHPDLWOAEV-ZCFIWIBFSA-N 0 0 186.211 0.093 10 0 ACAERN CCOC(=O)[C@H](O)Cc1ccco1 21990963 167360775 /nfs/dbraw/zinc/36/07/75/167360775.db2.gz 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TXLBCYISDOYPIH-NKWVEPMBSA-N 0 0 160.213 0.957 10 0 endogenous,in-man ACAERN CCOC(=O)[C@H]1C=CCN1 39087305 167361069 /nfs/dbraw/zinc/36/10/69/167361069.db2.gz XBGGJTWHCXPHOT-ZCFIWIBFSA-N 0 0 141.170 0.078 10 0 ACAERN CCOC(=O)[C@H](O)c1nccn1CC 76162714 167361134 /nfs/dbraw/zinc/36/11/34/167361134.db2.gz FFCMJCSYKHCTGC-SSDOTTSWSA-N 0 0 198.222 0.500 10 0 ACAERN CCOC(=O)[C@H](O)Nc1ccccn1 39122121 167361158 /nfs/dbraw/zinc/36/11/58/167361158.db2.gz KODDHGHJEIQYEK-QMMMGPOBSA-N 0 0 196.206 0.375 10 0 ACAERN CCOC(=O)[C@H]1CC=NO1 39087464 167361269 /nfs/dbraw/zinc/36/12/69/167361269.db2.gz LKFKHIQQMSSDSB-RXMQYKEDSA-N 0 0 143.142 0.324 10 0 ACAERN CCOC(=O)[C@H](O)Cc1cccnc1 76164875 167361433 /nfs/dbraw/zinc/36/14/33/167361433.db2.gz VCRNNRMSRHXYOQ-SECBINFHSA-N 0 0 195.218 0.548 10 0 ACAERN CCOC(=O)[C@H](O)C(C)(F)F 34179551 167361469 /nfs/dbraw/zinc/36/14/69/167361469.db2.gz BUWGGHZMTFOAPB-BYPYZUCNSA-N 0 0 168.139 0.566 10 0 in-vitro ACAERN CCOC(=O)[C@H](N)c1ncccc1C 72201428 167361500 /nfs/dbraw/zinc/36/15/00/167361500.db2.gz JPPFCGMKZKWAIF-MRVPVSSYSA-N 0 0 194.234 0.953 10 0 ACAERN CCOC(=O)[C@H](O)Cc1ccccn1 76164873 167361605 /nfs/dbraw/zinc/36/16/05/167361605.db2.gz BQJHXWWPAPDWNE-SECBINFHSA-N 0 0 195.218 0.548 10 0 ACAERN CCOC(=O)[C@H](O)c1ccoc1 84379469 167361607 /nfs/dbraw/zinc/36/16/07/167361607.db2.gz KQSJKDZDDNGSFY-SSDOTTSWSA-N 0 0 170.164 0.876 10 0 ACAERN CCOC(=O)[C@H](NC)C1CC1 41047485 167361620 /nfs/dbraw/zinc/36/16/20/167361620.db2.gz MAJUHULMLWVMPT-SSDOTTSWSA-N 0 0 157.213 0.548 10 0 ACAERN CCOC(=O)[C@H](O)c1cccc(O)c1 14455426 167361653 /nfs/dbraw/zinc/36/16/53/167361653.db2.gz XAEXAICFDSHISN-SECBINFHSA-N 0 0 196.202 0.989 10 0 ACAERN CCOC(=O)[C@H]1CCCCCC(=O)N1 1734095 167361812 /nfs/dbraw/zinc/36/18/12/167361812.db2.gz CFJWDWWDRIMQJA-MRVPVSSYSA-N 0 0 199.250 0.998 10 0 ACAERN CCOC(=O)[C@H]1CCOC1=N 100238767 167361885 /nfs/dbraw/zinc/36/18/85/167361885.db2.gz MOPDCAVSZMIHEN-YFKPBYRVSA-N 0 0 157.169 0.563 10 0 ACAERN CCOC(=O)[C@H]1C=C[C@H]2O[C@@H]12 39087866 167361995 /nfs/dbraw/zinc/36/19/95/167361995.db2.gz BIAWGUCPBCLMHS-XVMARJQXSA-N 0 0 154.165 0.503 10 0 ACAERN CCOC(=O)[C@H](O)c1cncnc1 76162321 167362447 /nfs/dbraw/zinc/36/24/47/167362447.db2.gz WKBXERIUUHVBJV-SSDOTTSWSA-N 0 0 182.179 0.073 10 0 ACAERN CCOC(=O)[C@](C)(N)Cn1cccn1 45434982 167362683 /nfs/dbraw/zinc/36/26/83/167362683.db2.gz HDNLVYZZQGKVRQ-SECBINFHSA-N 0 0 197.238 0.164 10 0 ACAERN CCOC(=O)[C@H]1NC(C)=CC(C)=C1N 73638906 167362733 /nfs/dbraw/zinc/36/27/33/167362733.db2.gz URQDGORWFHMGNH-VIFPVBQESA-N 0 0 196.250 0.658 10 0 ACAERN CCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1O2 39339696 167362765 /nfs/dbraw/zinc/36/27/65/167362765.db2.gz ATUZCCJUSJYINN-CSMHCCOUSA-N 0 0 168.192 0.893 10 0 ACAERN CCOC(=O)[C@H]1CSC(=O)N1 6758348 167362826 /nfs/dbraw/zinc/36/28/26/167362826.db2.gz YIXFAUAZZLBCMW-SCSAIBSYSA-N 0 0 175.209 0.375 10 0 ACAERN CCOC(=O)[C@H]1N[C@@H]2C=C[C@H]1C2 95924166 167362932 /nfs/dbraw/zinc/36/29/32/167362932.db2.gz PPUKEAWMRSOSSL-RNJXMRFFSA-N 0 0 167.208 0.466 10 0 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194.234 0.819 10 0 ACAERN CCOC(=O)[C@H]1NC(=O)CC1(C)C 162759239 167363516 /nfs/dbraw/zinc/36/35/16/167363516.db2.gz NOFSYJURCLCSCP-SSDOTTSWSA-N 0 0 185.223 0.464 10 0 ACAERN CCOC(=O)[C@](C)(N)Cn1ccnc1 45432084 167363535 /nfs/dbraw/zinc/36/35/35/167363535.db2.gz UMNKRFQLISLRKE-SECBINFHSA-N 0 0 197.238 0.164 10 0 ACAERN CCOC(=O)[C@H]1CN(C)C[C@@H](C)C1=O 226469083 167363565 /nfs/dbraw/zinc/36/35/65/167363565.db2.gz OUNDNHXKTOGOSM-SFYZADRCSA-N 0 0 199.250 0.316 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H](C)CN(C)C1=O 19770095 167363586 /nfs/dbraw/zinc/36/35/86/167363586.db2.gz DSGFRPKJKMRVOG-SFYZADRCSA-N 0 0 199.250 0.664 10 0 ACAERN CCOC(=O)[C@H]1N=C1CC 39087331 167363728 /nfs/dbraw/zinc/36/37/28/167363728.db2.gz LAHPLCBXTFERNM-LURJTMIESA-N 0 0 141.170 0.783 10 0 ACAERN CCOC(=O)[C@](C)(N)c1ccccn1 33782556 167363742 /nfs/dbraw/zinc/36/37/42/167363742.db2.gz RCJGGRDXIHMLIY-SNVBAGLBSA-N 0 0 194.234 0.819 10 0 ACAERN CCOC(=O)[C@H]1O[C@@H]1C1CC1 39087980 167363762 /nfs/dbraw/zinc/36/37/62/167363762.db2.gz SCCNALLZHBUGIU-RQJHMYQMSA-N 0 0 156.181 0.727 10 0 ACAERN CCOC(=O)[C@](C)(CSC)NC 45595151 167363766 /nfs/dbraw/zinc/36/37/66/167363766.db2.gz CHXWBUSMGAZLNJ-QMMMGPOBSA-N 0 0 191.296 0.891 10 0 ACAERN CCOC(=O)[C@H]1[C@@H]2CCCO[C@@H]21 32629399 167363780 /nfs/dbraw/zinc/36/37/80/167363780.db2.gz VWTGCGVIXDXFTO-FXQIFTODSA-N 0 0 170.208 0.975 10 0 ACAERN CCOC(=O)[C@H]1C[C@H]1C1OCCO1 44229227 167363799 /nfs/dbraw/zinc/36/37/99/167363799.db2.gz YRBUKTDOOFQXDK-NKWVEPMBSA-N 0 0 186.207 0.559 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H](C)C(=O)N1 1437313 167363817 /nfs/dbraw/zinc/36/38/17/167363817.db2.gz QPVUUZCUTSDPRP-PHDIDXHHSA-N 0 0 171.196 0.074 10 0 ACAERN CCOC(=O)[C@H]1[C@@H](OC)[C@@H]1C 39088082 167363820 /nfs/dbraw/zinc/36/38/20/167363820.db2.gz UQSXQXZMPJKIDM-QYNIQEEDSA-N 0 0 158.197 0.830 10 0 ACAERN CCOC(=O)[C@H]1CC[C@H](O)O1 39087162 167363830 /nfs/dbraw/zinc/36/38/30/167363830.db2.gz MTEONBBZTCJWHA-PHDIDXHHSA-N 0 0 160.169 0.047 10 0 ACAERN CCOC(=O)C1=C(O)CCS1 39271693 167363851 /nfs/dbraw/zinc/36/38/51/167363851.db2.gz RKRULKGPVFKENE-LURJTMIESA-N 0 0 174.221 0.624 10 0 ACAERN CCOC(=O)[C@](C)(N)CSC 45595022 167364114 /nfs/dbraw/zinc/36/41/14/167364114.db2.gz MROMAYOTJPMMQJ-SSDOTTSWSA-N 0 0 177.269 0.630 10 0 ACAERN CCOC(=O)[C@H]1NCCc2c[nH]nc21 91305367 167364176 /nfs/dbraw/zinc/36/41/76/167364176.db2.gz AFIRGJYCHOLIRP-QMMMGPOBSA-N 0 0 195.222 0.160 10 0 ACAERN CCOC(=O)[C@H]1C[C@H]1C(=O)OC 1766076 167364203 /nfs/dbraw/zinc/36/42/03/167364203.db2.gz PSWYXXNEDUYTHS-RITPCOANSA-N 0 0 172.180 0.359 10 0 ACAERN CCOC(=O)[C@H]1CC[C@H]1O 39087502 167364234 /nfs/dbraw/zinc/36/42/34/167364234.db2.gz XLPWARQDCQSFMG-NTSWFWBYSA-N 0 0 144.170 0.320 10 0 ACAERN CCOC(=O)[C@H]1CNC(=O)C12CCC2 91305342 167364320 /nfs/dbraw/zinc/36/43/20/167364320.db2.gz JBUFQPRWSHMBOM-SSDOTTSWSA-N 0 0 197.234 0.466 10 0 ACAERN CCOC(=O)[C@H]1N[C@H]2C=C[C@@H]1C2 39058636 167364515 /nfs/dbraw/zinc/36/45/15/167364515.db2.gz PPUKEAWMRSOSSL-CSMHCCOUSA-N 0 0 167.208 0.466 10 0 ACAERN CCOC(=O)[C@H]1C[C@H](C)CN(C)C1=O 19770097 167364519 /nfs/dbraw/zinc/36/45/19/167364519.db2.gz DSGFRPKJKMRVOG-YUMQZZPRSA-N 0 0 199.250 0.664 10 0 ACAERN CCOC(=O)[C@H]1C[C@H](C)C(=O)N1 4203166 167364569 /nfs/dbraw/zinc/36/45/69/167364569.db2.gz QPVUUZCUTSDPRP-NTSWFWBYSA-N 0 0 171.196 0.074 10 0 ACAERN CCOC(=O)[C@H]1CSC[C@H](C)N1 75579436 167364659 /nfs/dbraw/zinc/36/46/59/167364659.db2.gz XUMGFTOGPWTALT-NKWVEPMBSA-N 0 0 189.280 0.643 10 0 ACAERN CCOC(=O)[C@H]1NN=C[C@@H]1C 39057935 167364665 /nfs/dbraw/zinc/36/46/65/167364665.db2.gz VWSIMGRJUMEPOO-WDSKDSINSA-N 0 0 156.185 0.143 10 0 ACAERN CCOC(=O)[C@H]1[C@H]2CCO[C@@H]12 101275737 167364692 /nfs/dbraw/zinc/36/46/92/167364692.db2.gz WPWZXGZTADPNQW-DSYKOEDSSA-N 0 0 156.181 0.584 10 0 ACAERN CCOC(=O)[C@H]1[C@@H]2C=CO[C@@H]21 42750300 167364728 /nfs/dbraw/zinc/36/47/28/167364728.db2.gz HJQJPEJYFKYXJW-ACZMJKKPSA-N 0 0 154.165 0.708 10 0 ACAERN CCOC(=O)C1=C(O)CS1 39087154 167364743 /nfs/dbraw/zinc/36/47/43/167364743.db2.gz 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/nfs/dbraw/zinc/39/39/70/167393970.db2.gz HQYGRZKSAIVABK-JGVFFNPUSA-N 0 0 189.255 0.864 10 0 ACAERN CCOC[C@@H](C)[NH2+]C[C@@H](C)C(=O)[O-] 44723786 167393993 /nfs/dbraw/zinc/39/39/93/167393993.db2.gz GIIVEMOMZAKFCL-HTQZYQBOSA-N 0 0 189.255 0.722 10 0 ACAERN CCOCCOc1ccc(CO)cn1 34452545 167394170 /nfs/dbraw/zinc/39/41/70/167394170.db2.gz LFKDLTLGEVOQHO-UHFFFAOYSA-N 0 0 197.234 0.989 10 0 ACAERN CCOCC[C@@](C)([NH2+]C)C(=O)[O-] 45507213 167394233 /nfs/dbraw/zinc/39/42/33/167394233.db2.gz ITLGRXCPYLDXIN-MRVPVSSYSA-N 0 0 175.228 0.476 10 0 ACAERN CCOC[C@@H](C)NC(N)=O 44410774 167394334 /nfs/dbraw/zinc/39/43/34/167394334.db2.gz NSGBGLPKNXCUDA-RXMQYKEDSA-N 0 0 146.190 0.080 10 0 ACAERN CCOCC[C@](C)([NH3+])C(=O)[O-] 45507508 167394361 /nfs/dbraw/zinc/39/43/61/167394361.db2.gz RABRVMDSUHAIDB-ZETCQYMHSA-N 0 0 161.201 0.215 10 0 ACAERN CCOCCOc1ccnc(CO)c1 40882891 167394394 /nfs/dbraw/zinc/39/43/94/167394394.db2.gz UKMJUVYODBJKQH-UHFFFAOYSA-N 0 0 197.234 0.989 10 0 ACAERN CCOC[C@@H](C)N1C(=O)C=CC1=O 44725619 167394557 /nfs/dbraw/zinc/39/45/57/167394557.db2.gz FHJFWLGFJMAAOG-SSDOTTSWSA-N 0 0 183.207 0.336 10 0 ACAERN CCOCCc1cc(N)n(C)n1 36938117 167394778 /nfs/dbraw/zinc/39/47/78/167394778.db2.gz VUYZPMAGXGTPRR-UHFFFAOYSA-N 0 0 169.228 0.581 10 0 ACAERN CCOCC[C@@](C)(NC)C(=O)OC 45507246 167394898 /nfs/dbraw/zinc/39/48/98/167394898.db2.gz WAWZAMKSPCMWEO-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN CCOCCn1cccc(N)c1=O 50445624 167394942 /nfs/dbraw/zinc/39/49/42/167394942.db2.gz VJSAURACWNHIDV-UHFFFAOYSA-N 0 0 182.223 0.467 10 0 ACAERN CCOCCc1nnc(N)o1 53733108 167394994 /nfs/dbraw/zinc/39/49/94/167394994.db2.gz VNJFSEYEWHAACO-UHFFFAOYSA-N 0 0 157.173 0.231 10 0 ACAERN CCOCN1CCNC1=O 39079330 167395109 /nfs/dbraw/zinc/39/51/09/167395109.db2.gz NJZOIGJACGBYJX-UHFFFAOYSA-N 0 0 144.174 0.006 10 0 ACAERN CCOC[C@@H](C)NC(=O)c1cn[nH]c1 44413922 167395134 /nfs/dbraw/zinc/39/51/34/167395134.db2.gz VMKQMTKBHIRLGH-SSDOTTSWSA-N 0 0 197.238 0.565 10 0 ACAERN CCOCCn1cn[nH]c1=S 36230086 167395150 /nfs/dbraw/zinc/39/51/50/167395150.db2.gz OLHYAQLTBQPRLJ-UHFFFAOYSA-N 0 0 173.241 0.977 10 0 ACAERN CCOCC[C@@](C)([NH3+])C(=O)[O-] 45507510 167395178 /nfs/dbraw/zinc/39/51/78/167395178.db2.gz RABRVMDSUHAIDB-SSDOTTSWSA-N 0 0 161.201 0.215 10 0 ACAERN CCOCNC(C)=O 34768888 167395187 /nfs/dbraw/zinc/39/51/87/167395187.db2.gz LHCDYAQZUUOVMR-UHFFFAOYSA-N 0 0 117.148 0.117 10 0 ACAERN CCOC[C@@H](C)NC(N)=S 44724998 167395279 /nfs/dbraw/zinc/39/52/79/167395279.db2.gz COCRAGMUXRDICC-RXMQYKEDSA-N 0 0 162.258 0.245 10 0 ACAERN CCOC[C@@H](C)N1CCC(=O)C1 44725376 167395293 /nfs/dbraw/zinc/39/52/93/167395293.db2.gz BPSNUWQBLKQQPF-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN CCOC[C@@H](C)NCC(=O)OCC 44723827 167395304 /nfs/dbraw/zinc/39/53/04/167395304.db2.gz NMIMHDIYAKRFSB-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN CCOCCOc1ccc(CO)nn1 40882904 167395399 /nfs/dbraw/zinc/39/53/99/167395399.db2.gz GZMGQXPAHOTZJM-UHFFFAOYSA-N 0 0 198.222 0.384 10 0 ACAERN CCOCCc1noc(CN)n1 73640763 167395551 /nfs/dbraw/zinc/39/55/51/167395551.db2.gz XPXXQFVZXNNCEP-UHFFFAOYSA-N 0 0 171.200 0.107 10 0 ACAERN CCOC[C@@H](C)[NH2+]CC(=O)[O-] 44724117 167395572 /nfs/dbraw/zinc/39/55/72/167395572.db2.gz KVOWUCMIYIJCRU-ZCFIWIBFSA-N 0 0 161.201 0.086 10 0 ACAERN CCOC[C@@H](C)[NH2+]C[C@H](C)C(=O)[O-] 44723789 167395575 /nfs/dbraw/zinc/39/55/75/167395575.db2.gz GIIVEMOMZAKFCL-JGVFFNPUSA-N 0 0 189.255 0.722 10 0 ACAERN CCOCC[C@](C)([NH2+]C)C(=O)[O-] 45507211 167395636 /nfs/dbraw/zinc/39/56/36/167395636.db2.gz ITLGRXCPYLDXIN-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN CCOCCc1nn(C)c(N)c1C 36937936 167395657 /nfs/dbraw/zinc/39/56/57/167395657.db2.gz CTLAOKUZRGQTEF-UHFFFAOYSA-N 0 0 183.255 0.890 10 0 ACAERN CCOCCn1cc(N)ccc1=O 37065484 167395699 /nfs/dbraw/zinc/39/56/99/167395699.db2.gz LJBCJOCUGOCIEP-UHFFFAOYSA-N 0 0 182.223 0.467 10 0 ACAERN CCOCCc1[nH]nc(N)c1C 36935976 167395738 /nfs/dbraw/zinc/39/57/38/167395738.db2.gz NUZDFFKPKQEGNF-UHFFFAOYSA-N 0 0 169.228 0.879 10 0 ACAERN CCOCCSC[C@H]([NH3+])C(=O)[O-] 22058599 167395781 /nfs/dbraw/zinc/39/57/81/167395781.db2.gz ALMNPOWSXDDYKJ-LURJTMIESA-N 0 0 193.268 0.168 10 0 in-vitro ACAERN CCOC[C@H](C)NC(N)=S 44725000 167396032 /nfs/dbraw/zinc/39/60/32/167396032.db2.gz COCRAGMUXRDICC-YFKPBYRVSA-N 0 0 162.258 0.245 10 0 ACAERN CCOC[C@@](C)(NC)C(=O)OC 45507091 167396128 /nfs/dbraw/zinc/39/61/28/167396128.db2.gz PSZFMTALCFKGLX-MRVPVSSYSA-N 0 0 175.228 0.174 10 0 ACAERN CCOC[C@@H](C)OC[C@H](C)O 34278609 167396131 /nfs/dbraw/zinc/39/61/31/167396131.db2.gz QNFOREOOFJCKMI-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@](C)([NH2+]C1CC1)C(=O)[O-] 45507329 167396166 /nfs/dbraw/zinc/39/61/66/167396166.db2.gz WVECFMDMPKBPLP-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN CCOC[C@H](C)NC(N)=O 44410777 167396176 /nfs/dbraw/zinc/39/61/76/167396176.db2.gz NSGBGLPKNXCUDA-YFKPBYRVSA-N 0 0 146.190 0.080 10 0 ACAERN CCOC[C@H](C)N1C(=O)C=C(C)C1=O 44725622 167396230 /nfs/dbraw/zinc/39/62/30/167396230.db2.gz KYZTYDLAUHDKKT-QMMMGPOBSA-N 0 0 197.234 0.727 10 0 ACAERN CCOC[C@H](O)COC(C)C 1622106 167396280 /nfs/dbraw/zinc/39/62/80/167396280.db2.gz ZATQNAGGARBGCM-QMMMGPOBSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@H]([NH2+]C(C)C)C(=O)[O-] 45507607 167396674 /nfs/dbraw/zinc/39/66/74/167396674.db2.gz BRJDMNUOXNLNTK-ZETCQYMHSA-N 0 0 175.228 0.474 10 0 ACAERN CCOC[C@H](C)N1CCC(=O)C1 44725377 167396738 /nfs/dbraw/zinc/39/67/38/167396738.db2.gz BPSNUWQBLKQQPF-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN CCOC[C@@](C)([NH2+]C(C)C)C(=O)[O-] 45507325 167396768 /nfs/dbraw/zinc/39/67/68/167396768.db2.gz HMRYANBZLDMIJN-SECBINFHSA-N 0 0 189.255 0.864 10 0 ACAERN CCOC[C@H](C)OC[C@@H](C)O 34278608 167396774 /nfs/dbraw/zinc/39/67/74/167396774.db2.gz QNFOREOOFJCKMI-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@H](NC)C(=O)OCC 45507631 167396875 /nfs/dbraw/zinc/39/68/75/167396875.db2.gz BIDYVSLJWWMNSN-SSDOTTSWSA-N 0 0 175.228 0.174 10 0 ACAERN CCOC[C@H](C)OC[C@H](C)O 34278610 167396945 /nfs/dbraw/zinc/39/69/45/167396945.db2.gz QNFOREOOFJCKMI-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@H](C)[NH2+][C@H](C)CC(=O)[O-] 44723774 167396992 /nfs/dbraw/zinc/39/69/92/167396992.db2.gz HQYGRZKSAIVABK-HTQZYQBOSA-N 0 0 189.255 0.864 10 0 ACAERN CCOC[C@H](NC1CC1)C(=O)OC 45507336 167397117 /nfs/dbraw/zinc/39/71/17/167397117.db2.gz ZDHPMCJIGOGKSA-QMMMGPOBSA-N 0 0 187.239 0.317 10 0 ACAERN CCOC[C@@H](O)COC 34079530 167397126 /nfs/dbraw/zinc/39/71/26/167397126.db2.gz JDCQYZHLLFSEGP-LURJTMIESA-N 0 0 134.175 0.030 10 0 ACAERN CCOC[C@@H](O)CC 50182156 167397245 /nfs/dbraw/zinc/39/72/45/167397245.db2.gz JQPQGHSESNJJBC-LURJTMIESA-N 0 0 118.176 0.794 10 0 ACAERN CCOC[C@@H]([NH2+]C1CC1)C(=O)[O-] 45507614 167397303 /nfs/dbraw/zinc/39/73/03/167397303.db2.gz QGRUSPWDXMVXTB-SSDOTTSWSA-N 0 0 173.212 0.228 10 0 ACAERN CCOC[C@@](C)(N)C(=O)OCC 45507083 167397318 /nfs/dbraw/zinc/39/73/18/167397318.db2.gz CDQOCNSHGSDMGE-MRVPVSSYSA-N 0 0 175.228 0.303 10 0 ACAERN CCOC[C@H](NC)C(=O)OCC 45507629 167397344 /nfs/dbraw/zinc/39/73/44/167397344.db2.gz BIDYVSLJWWMNSN-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN CCOC[C@@H](NC(C)C)C(=O)OC 45507664 167397370 /nfs/dbraw/zinc/39/73/70/167397370.db2.gz FIMYVAFVMIGUIN-MRVPVSSYSA-N 0 0 189.255 0.563 10 0 ACAERN CCOC[C@H](NC(C)C)C(=O)OC 45507662 167397436 /nfs/dbraw/zinc/39/74/36/167397436.db2.gz FIMYVAFVMIGUIN-QMMMGPOBSA-N 0 0 189.255 0.563 10 0 ACAERN CCOC[C@H](O)CC 50182157 167397469 /nfs/dbraw/zinc/39/74/69/167397469.db2.gz JQPQGHSESNJJBC-ZCFIWIBFSA-N 0 0 118.176 0.794 10 0 ACAERN CCOC[C@@H](C)OC[C@@H](C)O 34278607 167397572 /nfs/dbraw/zinc/39/75/72/167397572.db2.gz QNFOREOOFJCKMI-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@H](O)C(F)(F)F 38433846 167397600 /nfs/dbraw/zinc/39/76/00/167397600.db2.gz WHCOMWYYCYECHS-BYPYZUCNSA-N 0 0 158.119 0.946 10 0 ACAERN CCOC[C@@H](O)COC(C)C 2045703 167397604 /nfs/dbraw/zinc/39/76/04/167397604.db2.gz ZATQNAGGARBGCM-MRVPVSSYSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@H](C)[NH2+]CC(=O)[O-] 44724119 167397618 /nfs/dbraw/zinc/39/76/18/167397618.db2.gz KVOWUCMIYIJCRU-LURJTMIESA-N 0 0 161.201 0.086 10 0 ACAERN CCOC[C@@H](C)Nc1ncc(N)cn1 44690517 167397642 /nfs/dbraw/zinc/39/76/42/167397642.db2.gz YKSFSNLGYMATJV-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN CCOC[C@@](C)(NC)C(=O)OCC 45507154 167397645 /nfs/dbraw/zinc/39/76/45/167397645.db2.gz GQTCVGSSYGKOOQ-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN CCOC[C@H](C)N1CCC(=O)C1=O 44725379 167397670 /nfs/dbraw/zinc/39/76/70/167397670.db2.gz ALEQNFIBFSWBTG-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN CCOC[C@H](C)[NH2+]C[C@H](C)C(=O)[O-] 44723791 167397720 /nfs/dbraw/zinc/39/77/20/167397720.db2.gz GIIVEMOMZAKFCL-YUMQZZPRSA-N 0 0 189.255 0.722 10 0 ACAERN CCOC[C@H](O)COC 34079529 167397737 /nfs/dbraw/zinc/39/77/37/167397737.db2.gz JDCQYZHLLFSEGP-ZCFIWIBFSA-N 0 0 134.175 0.030 10 0 ACAERN CCOC[C@@H]([NH2+]C(C)C)C(=O)[O-] 45507610 167397789 /nfs/dbraw/zinc/39/77/89/167397789.db2.gz BRJDMNUOXNLNTK-SSDOTTSWSA-N 0 0 175.228 0.474 10 0 ACAERN CCOC[C@H](C)NC(=O)c1cn[nH]c1 44413924 167397853 /nfs/dbraw/zinc/39/78/53/167397853.db2.gz VMKQMTKBHIRLGH-ZETCQYMHSA-N 0 0 197.238 0.565 10 0 ACAERN CCOC[C@H]([NH2+]C1CC1)C(=O)[O-] 45507612 167397948 /nfs/dbraw/zinc/39/79/48/167397948.db2.gz QGRUSPWDXMVXTB-ZETCQYMHSA-N 0 0 173.212 0.228 10 0 ACAERN CCOC[C@H](C)Nc1ncc(N)cn1 44690518 167397954 /nfs/dbraw/zinc/39/79/54/167397954.db2.gz YKSFSNLGYMATJV-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN CCOC[C@@H](NC1CC1)C(=O)OC 45507339 167398069 /nfs/dbraw/zinc/39/80/69/167398069.db2.gz ZDHPMCJIGOGKSA-MRVPVSSYSA-N 0 0 187.239 0.317 10 0 ACAERN CCOC[C@@](C)([NH2+]C)C(=O)[O-] 45507311 167398087 /nfs/dbraw/zinc/39/80/87/167398087.db2.gz ZPSHWCQOYXVIHQ-SSDOTTSWSA-N 0 0 161.201 0.086 10 0 ACAERN CCOC[C@H](C)NCC(=O)OCC 44723829 167398114 /nfs/dbraw/zinc/39/81/14/167398114.db2.gz NMIMHDIYAKRFSB-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN CCOC[C@H](C)N1C(=O)C=CC1=O 44725620 167398257 /nfs/dbraw/zinc/39/82/57/167398257.db2.gz FHJFWLGFJMAAOG-ZETCQYMHSA-N 0 0 183.207 0.336 10 0 ACAERN CCON1C(=O)C[C@H](C)C1=O 39089348 167398502 /nfs/dbraw/zinc/39/85/02/167398502.db2.gz BZCSOUHFFCTFGP-YFKPBYRVSA-N 0 0 157.169 0.333 10 0 ACAERN CCOCc1nnc(C)[nH]1 36960656 167398644 /nfs/dbraw/zinc/39/86/44/167398644.db2.gz SEBOBCQZTIJFHJ-UHFFFAOYSA-N 0 0 141.174 0.650 10 0 ACAERN CCOCc1nncn1C 39341435 167398662 /nfs/dbraw/zinc/39/86/62/167398662.db2.gz BJGAZBXCQARPAA-UHFFFAOYSA-N 0 0 141.174 0.352 10 0 ACAERN CCOCc1nnc2n1CCN[C@@H]2C 53710789 167398664 /nfs/dbraw/zinc/39/86/64/167398664.db2.gz IDBXBFKBUVQAGT-SSDOTTSWSA-N 0 0 196.254 0.479 10 0 ACAERN CCOC[C@](C)(N)C(=O)OCC 45507081 167398702 /nfs/dbraw/zinc/39/87/02/167398702.db2.gz CDQOCNSHGSDMGE-QMMMGPOBSA-N 0 0 175.228 0.303 10 0 ACAERN CCOCc1nc(CNC)no1 16944126 167398726 /nfs/dbraw/zinc/39/87/26/167398726.db2.gz PUTHNNGORULVDL-UHFFFAOYSA-N 0 0 171.200 0.326 10 0 ACAERN CCOCc1occ(O)c(=O)c1O 13328161 167398780 /nfs/dbraw/zinc/39/87/80/167398780.db2.gz TWAONCHXNZRCCW-UHFFFAOYSA-N 0 0 186.163 0.588 10 0 biogenic,in-vitro ACAERN CCOCn1nncc1C=O 39062734 167398796 /nfs/dbraw/zinc/39/87/96/167398796.db2.gz XBMCPCDBOGVKGA-UHFFFAOYSA-N 0 0 155.157 0.085 10 0 ACAERN CCOCc1c[nH]cn1 90473765 167398818 /nfs/dbraw/zinc/39/88/18/167398818.db2.gz CHPYZDMYLNLQIY-UHFFFAOYSA-N 0 0 126.159 0.946 10 0 ACAERN CCOCc1nccn1C 39078675 167398888 /nfs/dbraw/zinc/39/88/88/167398888.db2.gz ABSAWYFOLZSEMD-UHFFFAOYSA-N 0 0 140.186 0.957 10 0 ACAERN CCOCC1N=NC(=S)N1C 39341444 167398895 /nfs/dbraw/zinc/39/88/95/167398895.db2.gz XJNYIPMMLQFLFM-UHFFFAOYSA-N 0 0 173.241 0.640 10 0 ACAERN CCOCc1nccc(N)n1 39053748 167399026 /nfs/dbraw/zinc/39/90/26/167399026.db2.gz OKSXPCMEGMAXAR-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN CCOCc1c[nH]nc1N 30677777 167399057 /nfs/dbraw/zinc/39/90/57/167399057.db2.gz XLDYTDACVMKIAE-UHFFFAOYSA-N 0 0 141.174 0.528 10 0 ACAERN CCOCC1N=NC(=S)N1 37404884 167399118 /nfs/dbraw/zinc/39/91/18/167399118.db2.gz YNXQRSZIBSYCDL-UHFFFAOYSA-N 0 0 159.214 0.630 10 0 ACAERN CCOCn1cc(CC)c(=O)[nH]c1=O 38435139 167399353 /nfs/dbraw/zinc/39/93/53/167399353.db2.gz VDDLRUOWGAIWIV-UHFFFAOYSA-N 0 0 198.222 0.093 10 0 ACAERN CCOCc1nnsc1N 50830474 167399445 /nfs/dbraw/zinc/39/94/45/167399445.db2.gz WYELNUZMODVZRD-UHFFFAOYSA-N 0 0 159.214 0.657 10 0 ACAERN CCOC[C@](C)(NC)C(=O)OCC 45507152 167399667 /nfs/dbraw/zinc/39/96/67/167399667.db2.gz GQTCVGSSYGKOOQ-VIFPVBQESA-N 0 0 189.255 0.564 10 0 ACAERN CCOC[C@](C)([NH2+]C)C(=O)[O-] 45507309 167399678 /nfs/dbraw/zinc/39/96/78/167399678.db2.gz ZPSHWCQOYXVIHQ-ZETCQYMHSA-N 0 0 161.201 0.086 10 0 ACAERN CCOC[C@](C)([NH2+]C(C)C)C(=O)[O-] 45507323 167399724 /nfs/dbraw/zinc/39/97/24/167399724.db2.gz HMRYANBZLDMIJN-VIFPVBQESA-N 0 0 189.255 0.864 10 0 ACAERN CCOC[C@](C)([NH2+]C1CC1)C(=O)[O-] 45507327 167399744 /nfs/dbraw/zinc/39/97/44/167399744.db2.gz WVECFMDMPKBPLP-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN CCOCc1cc(=O)c(O)co1 27195398 167399779 /nfs/dbraw/zinc/39/97/79/167399779.db2.gz GCMPGTUGHASJNO-UHFFFAOYSA-N 0 0 170.164 0.882 10 0 ACAERN CCOCc1nnc(CN)o1 50283491 167399794 /nfs/dbraw/zinc/39/97/94/167399794.db2.gz VSIKVJYACARPPP-UHFFFAOYSA-N 0 0 157.173 0.065 10 0 ACAERN CCOCc1c[n+]([O-])c(C)cn1 33885199 167399839 /nfs/dbraw/zinc/39/98/39/167399839.db2.gz GPSCSOCWBXEKTL-UHFFFAOYSA-N 0 0 168.196 0.560 10 0 ACAERN CCONC(=O)OCC 39234959 167399976 /nfs/dbraw/zinc/39/99/76/167399976.db2.gz PFRXHIHQOZQFFV-UHFFFAOYSA-N 0 0 133.147 0.684 10 0 ACAERN CCO[C@@H]1C=CC[C@@H](CO)O1 34175560 167401808 /nfs/dbraw/zinc/40/18/08/167401808.db2.gz SMOUARPSCHTBFC-YUMQZZPRSA-N 0 0 158.197 0.686 10 0 ACAERN CCO[C@@H](C)NC(C)=O 34247322 167402377 /nfs/dbraw/zinc/40/23/77/167402377.db2.gz PLDYPGQGXNEJDU-LURJTMIESA-N 0 0 131.175 0.505 10 0 ACAERN CCO[C@@H]1CCC(=O)N1COC 255977374 167403196 /nfs/dbraw/zinc/40/31/96/167403196.db2.gz HSWSGPUKRFMKTB-MRVPVSSYSA-N 0 0 173.212 0.575 10 0 ACAERN CCO[C@@H]1CCCN(C(N)=S)C1 42423801 167403615 /nfs/dbraw/zinc/40/36/15/167403615.db2.gz LKJCAEDZDZHJET-SSDOTTSWSA-N 0 0 188.296 0.731 10 0 ACAERN CCO[C@@H]1COCC[C@@H]1O 44193020 167403643 /nfs/dbraw/zinc/40/36/43/167403643.db2.gz PQCYEESGEMLROK-NKWVEPMBSA-N 0 0 146.186 0.173 10 0 ACAERN CCO[C@@H]1CO[C@]1(C)C(C)=O 39070719 167403699 /nfs/dbraw/zinc/40/36/99/167403699.db2.gz XBICPMXEXOFAPK-HTQZYQBOSA-N 0 0 158.197 0.769 10 0 ACAERN CCO[C@@H]1NC(=O)N[C@H]1OCC 1606299 167404480 /nfs/dbraw/zinc/40/44/80/167404480.db2.gz UVIWYJDCYJEWGP-WDSKDSINSA-N 0 0 174.200 0.024 10 0 ACAERN CCO[C@@H]1COCC[C@H]1O 44193026 167404611 /nfs/dbraw/zinc/40/46/11/167404611.db2.gz PQCYEESGEMLROK-RNFRBKRXSA-N 0 0 146.186 0.173 10 0 ACAERN CCO[C@@H]1C[C@]1(C)C(=O)OC 39088117 167404642 /nfs/dbraw/zinc/40/46/42/167404642.db2.gz OYOWJBBUAFEMCG-SVRRBLITSA-N 0 0 158.197 0.975 10 0 ACAERN CCO[C@@H]1O[C@H](C)C(=O)[C@@H]2O[C@H]12 238268924 167405267 /nfs/dbraw/zinc/40/52/67/167405267.db2.gz VPOBZOGAFVUGIX-YDKYIBAVSA-N 0 0 172.180 0.104 10 0 ACAERN CCO[C@H](OC)C(C)=O 39068593 167406434 /nfs/dbraw/zinc/40/64/34/167406434.db2.gz OPNOSCSRXCEZQQ-LURJTMIESA-N 0 0 132.159 0.584 10 0 ACAERN CCO[C@H](NC=O)C(C)C 39147451 167407490 /nfs/dbraw/zinc/40/74/90/167407490.db2.gz MSTIAQDMHDTBLT-ZETCQYMHSA-N 0 0 145.202 0.751 10 0 ACAERN CCO[C@H]1CC(CO)=NO1 71788782 167407692 /nfs/dbraw/zinc/40/76/92/167407692.db2.gz KZDBMNWIBMNROP-ZCFIWIBFSA-N 0 0 145.158 0.118 10 0 ACAERN CCO[C@]1(C)NC(=O)C=C(C)O1 196358077 167408065 /nfs/dbraw/zinc/40/80/65/167408065.db2.gz FBKVRPMIHXCYFX-QMMMGPOBSA-N 0 0 171.196 0.747 10 0 ACAERN CCO[C@H]1CO[C@]1(C)C(C)=O 39070717 167408877 /nfs/dbraw/zinc/40/88/77/167408877.db2.gz XBICPMXEXOFAPK-JGVFFNPUSA-N 0 0 158.197 0.769 10 0 ACAERN CCO[C@H]1OCCCC1=O 196189060 167409222 /nfs/dbraw/zinc/40/92/22/167409222.db2.gz PJLMMYIXDMVMLW-ZETCQYMHSA-N 0 0 144.170 0.729 10 0 ACAERN CCO[C@H]1C[C@@H]1C(=O)N1CC(C)C1 334418998 167409426 /nfs/dbraw/zinc/40/94/26/167409426.db2.gz SCCACYBCDBUTOW-IUCAKERBSA-N 0 0 183.251 0.890 10 0 ACAERN CCO[C@H]1COCC[C@@H]1O 44193023 167409466 /nfs/dbraw/zinc/40/94/66/167409466.db2.gz PQCYEESGEMLROK-BQBZGAKWSA-N 0 0 146.186 0.173 10 0 ACAERN CCO[C@]1(C)C=CC(=O)O1 104369131 167409944 /nfs/dbraw/zinc/40/99/44/167409944.db2.gz AWFISKILMUBFCS-ZETCQYMHSA-N 0 0 142.154 0.852 10 0 ACAERN CCOc1c(C(N)=O)ncn1CC 168107895 167410357 /nfs/dbraw/zinc/41/03/57/167410357.db2.gz CYGPWPYJZZYGLA-UHFFFAOYSA-N 0 0 183.211 0.401 10 0 ACAERN CCOc1c(C=O)cnn1C 72226201 167410966 /nfs/dbraw/zinc/41/09/66/167410966.db2.gz PRTLQKLQTAOYPJ-UHFFFAOYSA-N 0 0 154.169 0.631 10 0 ACAERN CCOc1c(NC)cnn(C)c1=O 33858299 167411178 /nfs/dbraw/zinc/41/11/78/167411178.db2.gz ONHMCGKGUBQDQV-UHFFFAOYSA-N 0 0 183.211 0.221 10 0 ACAERN CCOc1c(N)cc(N)cc1C(N)=O 341598 167412762 /nfs/dbraw/zinc/41/27/62/167412762.db2.gz YLFCXTFJIFZZKT-UHFFFAOYSA-N 0 0 195.222 0.349 10 0 ACAERN CCOc1cc2nc[nH]c(=O)c2[nH]1 17327614 167413406 /nfs/dbraw/zinc/41/34/06/167413406.db2.gz IOKABAMVIXPJIM-UHFFFAOYSA-N 0 0 179.179 0.650 10 0 ACAERN CCOc1cc(N)nc(C)n1 75540083 167413484 /nfs/dbraw/zinc/41/34/84/167413484.db2.gz RNEPMTHZVDIYFC-UHFFFAOYSA-N 0 0 153.185 0.766 10 0 ACAERN CCOc1cc(N)cc(C(N)=O)n1 299890039 167413771 /nfs/dbraw/zinc/41/37/71/167413771.db2.gz SRKJOYBWKIYZEG-UHFFFAOYSA-N 0 0 181.195 0.161 10 0 ACAERN CCOc1ccc(C(=O)CN)cn1 39090050 167414553 /nfs/dbraw/zinc/41/45/53/167414553.db2.gz OXCBHQGJCIDLFR-UHFFFAOYSA-N 0 0 180.207 0.622 10 0 ACAERN CCOc1cc(CO)oc(=O)c1 14455316 167414719 /nfs/dbraw/zinc/41/47/19/167414719.db2.gz XPCANESROYLLJW-UHFFFAOYSA-N 0 0 170.164 0.531 10 0 biogenic,in-vitro ACAERN CCOc1ccc([C@@H](O)C(N)=O)cc1 50977079 167418687 /nfs/dbraw/zinc/41/86/87/167418687.db2.gz WPRYWACXONZMLP-SECBINFHSA-N 0 0 195.218 0.604 10 0 ACAERN CCOc1ccc[n+]([O-])c1N 39118232 167421371 /nfs/dbraw/zinc/42/13/71/167421371.db2.gz JSKQREZRICSPQG-UHFFFAOYSA-N 0 0 154.169 0.301 10 0 ACAERN CCOc1ccc([C@H](O)C(N)=O)cc1 50977076 167422188 /nfs/dbraw/zinc/42/21/88/167422188.db2.gz WPRYWACXONZMLP-VIFPVBQESA-N 0 0 195.218 0.604 10 0 ACAERN CN(C)c1nc(N)c2c(n1)CSC2 134710848 343948733 /nfs/dbraw/zinc/94/87/33/343948733.db2.gz KLXKVFKQCRUNPA-UHFFFAOYSA-N 0 0 196.279 0.872 10 0 ACAERN CCOc1ccccc1[C@H](O)C(N)=O 50977030 167426506 /nfs/dbraw/zinc/42/65/06/167426506.db2.gz LONSDNPEKYZTQL-VIFPVBQESA-N 0 0 195.218 0.604 10 0 ACAERN CCOc1cnc[n+]([O-])c1 39052480 167426553 /nfs/dbraw/zinc/42/65/53/167426553.db2.gz XYVWVXBNXWXEMR-UHFFFAOYSA-N 0 0 140.142 0.114 10 0 ACAERN CCOc1cccnc1CO 117936331 167426737 /nfs/dbraw/zinc/42/67/37/167426737.db2.gz QLAGECZOQRFYJG-UHFFFAOYSA-N 0 0 153.181 0.973 10 0 ACAERN CCOc1cnc(CC)[nH]c1=O 33639367 167427262 /nfs/dbraw/zinc/42/72/62/167427262.db2.gz WKIRQZURYDLAMH-UHFFFAOYSA-N 0 0 168.196 0.731 10 0 ACAERN CCOc1c[nH]cn1 49582032 167427642 /nfs/dbraw/zinc/42/76/42/167427642.db2.gz CZBLTDUWRUKPBQ-UHFFFAOYSA-N 0 0 112.132 0.808 10 0 ACAERN CCOc1cnc(CO)o1 1574033 167428317 /nfs/dbraw/zinc/42/83/17/167428317.db2.gz QUWZCHXWCDFDGC-UHFFFAOYSA-N 0 0 143.142 0.566 10 0 ACAERN CCOc1nc(N)ncc1C 39089215 167428835 /nfs/dbraw/zinc/42/88/35/167428835.db2.gz HBEGHMOAWNXRPC-UHFFFAOYSA-N 0 0 153.185 0.766 10 0 ACAERN CCOc1onc(CO)c1C 45814123 167429031 /nfs/dbraw/zinc/42/90/31/167429031.db2.gz HYMYNDIAHQOPAR-UHFFFAOYSA-N 0 0 157.169 0.874 10 0 ACAERN CCOc1oc(C)nc1C(N)=O 95756155 167429088 /nfs/dbraw/zinc/42/90/88/167429088.db2.gz XAYKKFGYKRVXPG-UHFFFAOYSA-N 0 0 170.168 0.481 10 0 ACAERN CCOc1snnc1CON 39089865 167429090 /nfs/dbraw/zinc/42/90/90/167429090.db2.gz XIXJKYBPJPNUAP-UHFFFAOYSA-N 0 0 175.213 0.327 10 0 ACAERN CCOc1nc(N)c2c[nH]nc2n1 5845557 167429203 /nfs/dbraw/zinc/42/92/03/167429203.db2.gz ZTAYVJOVGIRMHS-UHFFFAOYSA-N 0 0 179.183 0.334 10 0 ACAERN CCOc1oc(C(=O)NC)nc1C 306793845 167429238 /nfs/dbraw/zinc/42/92/38/167429238.db2.gz RUJBZJVMURWHNS-UHFFFAOYSA-N 0 0 184.195 0.741 10 0 ACAERN CCOc1ncccc1C(=O)NC 307097689 167429258 /nfs/dbraw/zinc/42/92/58/167429258.db2.gz DMYBCQAIUYHKQF-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN CCOc1nc(N)nc(C2CC2)n1 83824614 167429302 /nfs/dbraw/zinc/42/93/02/167429302.db2.gz IJIVBPPMCFCMGB-UHFFFAOYSA-N 0 0 180.211 0.730 10 0 ACAERN CCOc1nccc(NC(C)=O)n1 39125937 167429364 /nfs/dbraw/zinc/42/93/64/167429364.db2.gz HNCQLXMJMFCKLJ-UHFFFAOYSA-N 0 0 181.195 0.834 10 0 ACAERN CCOc1ncnc2n[nH]cc12 4353386 167429608 /nfs/dbraw/zinc/42/96/08/167429608.db2.gz KGWPOKSGHCFXNT-UHFFFAOYSA-N 0 0 164.168 0.752 10 0 ACAERN CCOc1nc(Cl)nc(NC)n1 61516075 167429990 /nfs/dbraw/zinc/42/99/90/167429990.db2.gz SBSSBGVBBWVAOK-UHFFFAOYSA-N 0 0 188.618 0.965 10 0 ACAERN CCOc1nc(N)nc(Cl)n1 5863725 167430239 /nfs/dbraw/zinc/43/02/39/167430239.db2.gz MOZYOBJTEMRSBO-UHFFFAOYSA-N 0 0 174.591 0.506 10 0 ACAERN CCOc1nsc(NC(C)=O)n1 95930800 167430288 /nfs/dbraw/zinc/43/02/88/167430288.db2.gz OBMZJRQYGBDNIN-UHFFFAOYSA-N 0 0 187.224 0.895 10 0 ACAERN CCOc1ncnc(N(C)C)c1N 40723577 167430300 /nfs/dbraw/zinc/43/03/00/167430300.db2.gz XBMPARIYPRFFNP-UHFFFAOYSA-N 0 0 182.227 0.524 10 0 ACAERN CCOn1c(N)c(N)c2ccoc21 39126779 167430430 /nfs/dbraw/zinc/43/04/30/167430430.db2.gz PANPZPUHCGDSJF-UHFFFAOYSA-N 0 0 181.195 0.847 10 0 ACAERN CCOc1nc(C)nc(NC#N)n1 34103994 167430447 /nfs/dbraw/zinc/43/04/47/167430447.db2.gz AIYPTLWVDCVSMD-UHFFFAOYSA-N 0 0 179.183 0.472 10 0 ACAERN CCOc1nc(N)nc(OCC)n1 2034472 167430537 /nfs/dbraw/zinc/43/05/37/167430537.db2.gz POHBEXWNMDDBNO-UHFFFAOYSA-N 0 0 184.199 0.251 10 0 ACAERN CCOc1ncc(F)c2nncn12 253569422 167430650 /nfs/dbraw/zinc/43/06/50/167430650.db2.gz MHMMCRMJGPAAFG-UHFFFAOYSA-N 0 0 182.158 0.662 10 0 ACAERN CCS(=O)(=O)N(C)[C@@H]1CCOC1 113315380 167431022 /nfs/dbraw/zinc/43/10/22/167431022.db2.gz JGPQKMNXIWRWOX-SSDOTTSWSA-N 0 0 193.268 0.057 10 0 ACAERN CCS(=O)(=O)N1CC[C@H]1COC 308083329 167431613 /nfs/dbraw/zinc/43/16/13/167431613.db2.gz LFLNPDINOHCJJU-ZETCQYMHSA-N 0 0 193.268 0.057 10 0 ACAERN CCS(=O)(=O)CC[C@H](C)[C@H](C)O 43658716 167431903 /nfs/dbraw/zinc/43/19/03/167431903.db2.gz FWYJSEDHKSHCGE-YUMQZZPRSA-N 0 0 194.296 0.828 10 0 ACAERN CCS(=O)(=O)CC[C@@H](C)[C@@H](C)O 43658713 167432071 /nfs/dbraw/zinc/43/20/71/167432071.db2.gz FWYJSEDHKSHCGE-HTQZYQBOSA-N 0 0 194.296 0.828 10 0 ACAERN CCP1(O)(OCCO)CC=CC1 148165441 167432687 /nfs/dbraw/zinc/43/26/87/167432687.db2.gz QUYCGOKIHFAYJX-UHFFFAOYSA-N 0 0 192.195 0.961 10 0 ACAERN CCS(=O)(=O)N1C[C@@H](C)[C@H]1C 336297721 167432772 /nfs/dbraw/zinc/43/27/72/167432772.db2.gz DQNVIQMPGIYTKA-RNFRBKRXSA-N 0 0 177.269 0.676 10 0 ACAERN CCS(=O)(=O)CCC(N)=S 38085814 167433081 /nfs/dbraw/zinc/43/30/81/167433081.db2.gz RWNMZRMCJFVHAP-UHFFFAOYSA-N 0 0 181.282 0.097 10 0 ACAERN CCS(=O)(=O)c1cc(N)ccn1 43569758 167433753 /nfs/dbraw/zinc/43/37/53/167433753.db2.gz DBPUVRKOOXERGM-UHFFFAOYSA-N 0 0 186.236 0.457 10 0 ACAERN CCS(=O)(=O)c1ccncc1N 20370432 167434070 /nfs/dbraw/zinc/43/40/70/167434070.db2.gz QESAKWYUOSXNMZ-UHFFFAOYSA-N 0 0 186.236 0.457 10 0 ACAERN CCS(=O)(=O)N[C@H]1CCO[C@H]1C 134597932 167434083 /nfs/dbraw/zinc/43/40/83/167434083.db2.gz TUGOTWNDTPZNHV-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CCS(=O)(=O)c1ncccc1N 19504028 167434544 /nfs/dbraw/zinc/43/45/44/167434544.db2.gz FWEAQWNSTTXQBX-UHFFFAOYSA-N 0 0 186.236 0.457 10 0 ACAERN CCS(=O)(=O)N[C@H]1CCO[C@@H]1C 134597892 167434792 /nfs/dbraw/zinc/43/47/92/167434792.db2.gz TUGOTWNDTPZNHV-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN CCSc1ncc(N)cc1C(N)=O 42140127 167440453 /nfs/dbraw/zinc/44/04/53/167440453.db2.gz VNLRYPCHOFVTCD-UHFFFAOYSA-N 0 0 197.263 0.875 10 0 ACAERN CC[C@@H](C(=O)N1CCCO1)[C@@H](C)O 308289728 167444504 /nfs/dbraw/zinc/44/45/04/167444504.db2.gz GJGNQHSUBRLGHV-HTQZYQBOSA-N 0 0 187.239 0.557 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@H+](C)CCN(C)C 44621955 167446012 /nfs/dbraw/zinc/44/60/12/167446012.db2.gz JZQUVGYOBUYEJL-QMMMGPOBSA-N 0 0 188.271 0.343 10 0 ACAERN CC[C@@H](C(C)C)N1C(=O)CNC1=O 219492978 167446832 /nfs/dbraw/zinc/44/68/32/167446832.db2.gz JMLMUZYJAHGRQL-ZETCQYMHSA-N 0 0 184.239 0.973 10 0 ACAERN CC[C@@H](C(=O)[O-])[C@@H](C)[NH3+] 39168005 167447204 /nfs/dbraw/zinc/44/72/04/167447204.db2.gz KGMSPEUDMJLUJD-RFZPGFLSSA-N 0 0 131.175 0.444 10 0 ACAERN CN(C(=O)n1ccnc1)[C@H]1CCOC1 134793735 343948861 /nfs/dbraw/zinc/94/88/61/343948861.db2.gz FYMHUPDDLLDXCZ-QMMMGPOBSA-N 0 0 195.222 0.572 10 0 ACAERN CC[C@@H](C(N)=S)N1CCCC1=O 13559014 167449443 /nfs/dbraw/zinc/44/94/43/167449443.db2.gz DFYUDIYXNCHSQR-LURJTMIESA-N 0 0 186.280 0.674 10 0 ACAERN CC[C@@H](C(N)=S)n1cncn1 43540909 167449514 /nfs/dbraw/zinc/44/95/14/167449514.db2.gz DDYGMORQEZWBIK-YFKPBYRVSA-N 0 0 170.241 0.515 10 0 ACAERN CC[C@@H](C(N)=O)N1C[C@H](CC)CC1=O 13559059 167449680 /nfs/dbraw/zinc/44/96/80/167449680.db2.gz XHWKNGLLYBNSBG-SFYZADRCSA-N 0 0 198.266 0.509 10 0 ACAERN CC[C@@H](C(N)=O)N1CC[C@H](C)C1=O 13559035 167449808 /nfs/dbraw/zinc/44/98/08/167449808.db2.gz OIAZOTVOTAYABF-BQBZGAKWSA-N 0 0 184.239 0.119 10 0 ACAERN CC[C@@H](C(N)=O)N1C[C@H](C)CC1=O 13559073 167449902 /nfs/dbraw/zinc/44/99/02/167449902.db2.gz ALMYNVAKAWHWMS-RQJHMYQMSA-N 0 0 184.239 0.119 10 0 ACAERN CC[C@@H](C)C(=O)N[C@H]1CCCNC1=O 334797373 167450904 /nfs/dbraw/zinc/45/09/04/167450904.db2.gz RHNHDRPFKCTSHJ-SFYZADRCSA-N 0 0 198.266 0.427 10 0 ACAERN CC[C@@H](C)C(=O)[C@H](C)O 100218009 167451708 /nfs/dbraw/zinc/45/17/08/167451708.db2.gz YZOPRUOMESDPOP-RITPCOANSA-N 0 0 130.187 0.982 10 0 ACAERN CC[C@@H](C)CNC(=O)c1nonc1N 54473283 167453327 /nfs/dbraw/zinc/45/33/27/167453327.db2.gz GKXRGFLPMBDSPT-RXMQYKEDSA-N 0 0 198.226 0.428 10 0 ACAERN CC[C@@H](C)CNC(=O)c1nc(N)n[nH]1 55169832 167454863 /nfs/dbraw/zinc/45/48/63/167454863.db2.gz LEJLQXCBHKBRDP-RXMQYKEDSA-N 0 0 197.242 0.163 10 0 ACAERN CC[C@@H](C)C[NH2+]CC(=O)[O-] 34959429 167455054 /nfs/dbraw/zinc/45/50/54/167455054.db2.gz GNLIQPAXOLWLKK-ZCFIWIBFSA-N 0 0 145.202 0.707 10 0 ACAERN CC[C@@H](C)CNC(=S)NN 38529512 167456447 /nfs/dbraw/zinc/45/64/47/167456447.db2.gz VXXXCZJVMXOJSN-RXMQYKEDSA-N 0 0 161.274 0.370 10 0 ACAERN CC[C@@H](C)N(C#N)C(N)=S 39124529 167460393 /nfs/dbraw/zinc/46/03/93/167460393.db2.gz POPVDLKVWUFCLQ-RXMQYKEDSA-N 0 0 157.242 0.812 10 0 ACAERN CC[C@@H](C)N1CCC(=O)C1=O 49646838 167463566 /nfs/dbraw/zinc/46/35/66/167463566.db2.gz OQPBZASAPPNQJI-ZCFIWIBFSA-N 0 0 155.197 0.586 10 0 ACAERN CC[C@@H](C)N(CC)S(N)(=O)=O 37113709 167465797 /nfs/dbraw/zinc/46/57/97/167465797.db2.gz XLUPKMLERKDCLM-ZCFIWIBFSA-N 0 0 180.273 0.310 10 0 ACAERN CC[C@@H](C)N1C(=O)CC[C@H](N)C1=O 57936461 167467490 /nfs/dbraw/zinc/46/74/90/167467490.db2.gz ZCSKXOOKCFXIGX-RQJHMYQMSA-N 0 0 184.239 0.261 10 0 ACAERN CC[C@@H](C)NC(=O)CF 34075412 167470138 /nfs/dbraw/zinc/47/01/38/167470138.db2.gz KUPUBDXJHATWBB-RXMQYKEDSA-N 0 0 133.166 0.871 10 0 ACAERN CC[C@@H](C)NC(=O)CC(N)=S 20433057 167470185 /nfs/dbraw/zinc/47/01/85/167470185.db2.gz ZNEJWNATENRXLR-RXMQYKEDSA-N 0 0 174.269 0.577 10 0 ACAERN CC[C@@H](C)NC(=O)Nc1cn(C)nn1 336401393 167471129 /nfs/dbraw/zinc/47/11/29/167471129.db2.gz URGVRHLZMASXTD-ZCFIWIBFSA-N 0 0 197.242 0.735 10 0 ACAERN CC[C@@H](C)NO 33606813 167475333 /nfs/dbraw/zinc/47/53/33/167475333.db2.gz LHYPXHNPQLMXDH-SCSAIBSYSA-N 0 0 89.138 0.764 10 0 ACAERN CC[C@@H](C)NS(=O)(=O)CCCO 57489711 167476903 /nfs/dbraw/zinc/47/69/03/167476903.db2.gz UGDANDAXCIBMOO-SSDOTTSWSA-N 0 0 195.284 0.087 10 0 ACAERN CC[C@@H](C)[NH2+][C@@H](C)c1nnn[n-]1 44887727 167477300 /nfs/dbraw/zinc/47/73/00/167477300.db2.gz WBFHATMSSFALFY-RITPCOANSA-N 0 0 169.232 0.649 10 0 ACAERN CC[C@@H](C)OC(=O)[C@@H](C)O 5651079 167480225 /nfs/dbraw/zinc/48/02/25/167480225.db2.gz DGHQMSLDUXOQEO-PHDIDXHHSA-N 0 0 146.186 0.709 10 0 ACAERN CC[C@@H](C)Nc1cncc2nnnn12 44610215 167480350 /nfs/dbraw/zinc/48/03/50/167480350.db2.gz LNQHQKHDWRRCRH-ZCFIWIBFSA-N 0 0 192.226 0.730 10 0 ACAERN CC[C@@H](C)OC(=O)Cn1ccc(N)n1 50468788 167481053 /nfs/dbraw/zinc/48/10/53/167481053.db2.gz XTMCSBHAWITPKV-SSDOTTSWSA-N 0 0 197.238 0.807 10 0 ACAERN CC[C@@H](C)OC[C@](C)([NH2+]C)C(=O)[O-] 45545743 167481790 /nfs/dbraw/zinc/48/17/90/167481790.db2.gz DZNGZCVODAATES-APPZFPTMSA-N 0 0 189.255 0.864 10 0 ACAERN CC[C@@H](C)OC=O 1586737 167482415 /nfs/dbraw/zinc/48/24/15/167482415.db2.gz OAEQYDZVVPONKW-RXMQYKEDSA-N 0 0 102.133 0.958 10 0 ACAERN CC[C@@H](C)SC[C@@H]([NH3+])C(=O)[O-] 20217391 167482677 /nfs/dbraw/zinc/48/26/77/167482677.db2.gz DSBQKLUBRUVBIX-PHDIDXHHSA-N 0 0 177.269 0.930 10 0 ACAERN CC[C@@H](C)O[N+](=O)[O-] 5651085 167482909 /nfs/dbraw/zinc/48/29/09/167482909.db2.gz DYONNFFVDNILGI-SCSAIBSYSA-N 0 0 119.120 0.993 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)N1CC(C)C1 308252029 167488191 /nfs/dbraw/zinc/48/81/91/167488191.db2.gz BTQGFKFEIKFLJH-RKDXNWHRSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@@H](C)[C@@]1(C)NC(=O)NC1=O 37492030 167490110 /nfs/dbraw/zinc/49/01/10/167490110.db2.gz ICDDYRGLHASHFX-SVGQVSJJSA-N 0 0 170.212 0.631 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)N1CC(F)C1 335569469 167490439 /nfs/dbraw/zinc/49/04/39/167490439.db2.gz LGTQKQYBGKTBNT-HTRCEHHLSA-N 0 0 189.230 0.574 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)N1CC(F)C1 335569471 167494368 /nfs/dbraw/zinc/49/43/68/167494368.db2.gz LGTQKQYBGKTBNT-SVRRBLITSA-N 0 0 189.230 0.574 10 0 ACAERN CC[C@@H](C)n1cnc(CN)n1 61842960 167499605 /nfs/dbraw/zinc/49/96/05/167499605.db2.gz WZNVQUPDOBYTOY-ZCFIWIBFSA-N 0 0 154.217 0.708 10 0 ACAERN CC[C@@H](C)n1ncnc1N 54404567 167500039 /nfs/dbraw/zinc/50/00/39/167500039.db2.gz ODQZVXQZMTZOOF-RXMQYKEDSA-N 0 0 140.190 0.831 10 0 ACAERN CC[C@@H](C)n1cnc(N)n1 37730124 167500704 /nfs/dbraw/zinc/50/07/04/167500704.db2.gz JSSBMOGCDJLCIX-RXMQYKEDSA-N 0 0 140.190 0.831 10 0 ACAERN CCNc1ccc(NCCO)nc1 41626389 167311154 /nfs/dbraw/zinc/31/11/54/167311154.db2.gz LEJHTZSZXAUNBF-UHFFFAOYSA-N 0 0 181.239 0.918 10 0 ACAERN CCNc1cccc(C(=O)NC)n1 51069273 167311172 /nfs/dbraw/zinc/31/11/72/167311172.db2.gz LVYVEJKOVOYPLH-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CC[C@@H](CO)Nc1cccnn1 52816006 167513428 /nfs/dbraw/zinc/51/34/28/167513428.db2.gz OMPAXBYFFIVFEP-ZETCQYMHSA-N 0 0 167.212 0.659 10 0 ACAERN CC[C@@H](CO)N1C(=O)C[C@@H](C)C1=O 40605926 167514047 /nfs/dbraw/zinc/51/40/47/167514047.db2.gz DMMANXIWDXLCQT-RQJHMYQMSA-N 0 0 185.223 0.152 10 0 ACAERN CC[C@@H](CO)Nc1ccc(N)cn1 19961682 167514064 /nfs/dbraw/zinc/51/40/64/167514064.db2.gz PNBTYEFSXCFBOL-QMMMGPOBSA-N 0 0 181.239 0.847 10 0 ACAERN CC[C@@H](CO)N1C(=O)CCCC1=O 40605916 167514392 /nfs/dbraw/zinc/51/43/92/167514392.db2.gz PWXZOFINWFBWKC-ZETCQYMHSA-N 0 0 185.223 0.296 10 0 ACAERN CC[C@@H](N)c1nnc(-c2c[nH]cn2)o1 83341906 167529132 /nfs/dbraw/zinc/52/91/32/167529132.db2.gz KNAPSSNXTAJFNJ-RXMQYKEDSA-N 0 0 193.210 0.870 10 0 ACAERN CC[C@@H](NCC1CC1)C(=O)OC 37967919 167531379 /nfs/dbraw/zinc/53/13/79/167531379.db2.gz MXZMQCJVRISDSC-MRVPVSSYSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@@H](O)CCC(N)=O 34577041 167533371 /nfs/dbraw/zinc/53/33/71/167533371.db2.gz SVDPWUPHFHNWAH-RXMQYKEDSA-N 0 0 131.175 0.023 10 0 ACAERN CC[C@@H](O)C(OC)OC 1594466 167534003 /nfs/dbraw/zinc/53/40/03/167534003.db2.gz MINVDNAALYQBTP-RXMQYKEDSA-N 0 0 134.175 0.376 10 0 ACAERN CC[C@@H](O)CC[C@@H](C)O 5925639 167534071 /nfs/dbraw/zinc/53/40/71/167534071.db2.gz XTVHTJKQKUOEQA-RNFRBKRXSA-N 0 0 132.203 0.918 10 0 ACAERN CC[C@@H](O)CC(N)=S 36680874 167535271 /nfs/dbraw/zinc/53/52/71/167535271.db2.gz HKOZHEIEXAURCO-SCSAIBSYSA-N 0 0 133.216 0.434 10 0 ACAERN CC[C@@H](O)Cn1cc(N)cn1 77260865 167537723 /nfs/dbraw/zinc/53/77/23/167537723.db2.gz FSHMDIFJOJMHIV-SSDOTTSWSA-N 0 0 155.201 0.236 10 0 ACAERN CC[C@@H](O)COC1CCOCC1 50182233 167538341 /nfs/dbraw/zinc/53/83/41/167538341.db2.gz BTJHMXHTVZEOQH-MRVPVSSYSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@@H](O)C[C@H](O)CC 39258122 167538491 /nfs/dbraw/zinc/53/84/91/167538491.db2.gz BQWORYKVVNTRAW-RNFRBKRXSA-N 0 0 132.203 0.918 10 0 ACAERN CC[C@@H](OC)C(=O)N1CCC(=O)CC1 334224009 167539360 /nfs/dbraw/zinc/53/93/60/167539360.db2.gz AHQAOIUSHCHAFU-SECBINFHSA-N 0 0 199.250 0.603 10 0 ACAERN CC[C@@H](OC)C(=O)N1CC(F)C1 307939533 167539389 /nfs/dbraw/zinc/53/93/89/167539389.db2.gz AXFVDIZAPGTESG-SSDOTTSWSA-N 0 0 175.203 0.592 10 0 ACAERN CC[C@@H](O)c1ncccn1 37465785 167539515 /nfs/dbraw/zinc/53/95/15/167539515.db2.gz IDSWFJOGMGQNOR-ZCFIWIBFSA-N 0 0 138.170 0.920 10 0 ACAERN CC[C@@H](O)c1cnn(C)c1 26546792 167540239 /nfs/dbraw/zinc/54/02/39/167540239.db2.gz OBJFBYCNVUYJQI-SSDOTTSWSA-N 0 0 140.186 0.864 10 0 ACAERN CC[C@@H](O)[C@H](O)CC 5925870 167540659 /nfs/dbraw/zinc/54/06/59/167540659.db2.gz POFSNPPXJUQANW-PHDIDXHHSA-N 0 0 118.176 0.528 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H]1OC(C)=O 36436838 167541630 /nfs/dbraw/zinc/54/16/30/167541630.db2.gz VHOMYEKCMUWHJI-IYSWYEEDSA-N 0 0 157.169 0.032 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H]1C(C)=O 39069114 167541957 /nfs/dbraw/zinc/54/19/57/167541957.db2.gz OBKZMIMJXXNXCM-NTSWFWBYSA-N 0 0 141.170 0.100 10 0 ACAERN CC[C@@H](OCCOC)C(N)=S 43541535 167542513 /nfs/dbraw/zinc/54/25/13/167542513.db2.gz DSWIJHJGWOLCSZ-ZCFIWIBFSA-N 0 0 177.269 0.714 10 0 ACAERN CC[C@@H]1CC(=O)N(C)C1 39077605 167545287 /nfs/dbraw/zinc/54/52/87/167545287.db2.gz RHGSQUDKMGXXHE-ZCFIWIBFSA-N 0 0 127.187 0.875 10 0 ACAERN CC[C@@H]1CC1=O 54965336 167545316 /nfs/dbraw/zinc/54/53/16/167545316.db2.gz VPXXSTZLNYNOGI-SCSAIBSYSA-N 0 0 84.118 0.985 10 0 ACAERN CC[C@@H]1CC(=C2NCCN2)C(=O)O1 196336113 167545480 /nfs/dbraw/zinc/54/54/80/167545480.db2.gz HTFQNDMIBZSRCQ-ZCFIWIBFSA-N 0 0 182.223 0.116 10 0 ACAERN CC[C@@H]1CCCN1C(=O)CC(=O)NC 336075184 167548513 /nfs/dbraw/zinc/54/85/13/167548513.db2.gz BSGBJKXSJMPIHU-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CC[C@@H]1CC[C@@H](C(=O)NC)O1 306434533 167553221 /nfs/dbraw/zinc/55/32/21/167553221.db2.gz AORQFXVYZGJZBC-RQJHMYQMSA-N 0 0 157.213 0.690 10 0 ACAERN CC[C@@H]1CCN1C(=O)[C@H](C)NC(N)=O 334335965 167553239 /nfs/dbraw/zinc/55/32/39/167553239.db2.gz RGNXORLGKVASQA-NKWVEPMBSA-N 0 0 199.254 0.054 10 0 ACAERN CC[C@@H]1CCN1C(=O)Cn1cccn1 334416244 167553396 /nfs/dbraw/zinc/55/33/96/167553396.db2.gz NTSUAKHMWJKPGY-SECBINFHSA-N 0 0 193.250 0.894 10 0 ACAERN CC[C@@H]1CCN1C(=O)[C@H](C)NC(C)=O 336445154 167553501 /nfs/dbraw/zinc/55/35/01/167553501.db2.gz ICCKHZZHGPVURB-IONNQARKSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@@H]1CCN1S(C)(=O)=O 306276123 167553572 /nfs/dbraw/zinc/55/35/72/167553572.db2.gz GVRPWMKPQPHNJE-ZCFIWIBFSA-N 0 0 163.242 0.430 10 0 ACAERN CC[C@@H]1CCN1C(=O)c1nc[nH]n1 335321863 167553886 /nfs/dbraw/zinc/55/38/86/167553886.db2.gz RHJIBWOWUYJBPR-ZCFIWIBFSA-N 0 0 180.211 0.429 10 0 ACAERN CC[C@@H]1CCN1C(=O)N1CCOCC1 335389717 167553970 /nfs/dbraw/zinc/55/39/70/167553970.db2.gz UALXIDVBYHTGDA-SECBINFHSA-N 0 0 198.266 0.923 10 0 ACAERN CC[C@@H]1CCN1C(=O)[C@@H](C)NC(C)=O 336445155 167554052 /nfs/dbraw/zinc/55/40/52/167554052.db2.gz ICCKHZZHGPVURB-VXNVDRBHSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@@H]1CCN1C(=O)C1(O)CCC1 335558588 167554419 /nfs/dbraw/zinc/55/44/19/167554419.db2.gz LQRRSSQECULCTC-MRVPVSSYSA-N 0 0 183.251 0.912 10 0 ACAERN CC[C@@H]1CCN1C(=O)CN(C)C(C)=O 334450528 167554966 /nfs/dbraw/zinc/55/49/66/167554966.db2.gz TYDXUPGEKWKEPG-SECBINFHSA-N 0 0 198.266 0.476 10 0 ACAERN CC[C@@H]1CCN1C(=O)[C@@H]1COCCO1 334191263 167554970 /nfs/dbraw/zinc/55/49/70/167554970.db2.gz HOSYHJWOZXSPGF-BDAKNGLRSA-N 0 0 199.250 0.413 10 0 ACAERN CC[C@@H]1CCN1C(=O)[C@H]1CNC(=O)C1 335670137 167555883 /nfs/dbraw/zinc/55/58/83/167555883.db2.gz FVBCDTBQDKICCA-HTQZYQBOSA-N 0 0 196.250 0.133 10 0 ACAERN CC[C@@H]1CN(C(C)=O)CCC1=O 38220466 167557319 /nfs/dbraw/zinc/55/73/19/167557319.db2.gz GKTCMXHMPGVSOV-MRVPVSSYSA-N 0 0 169.224 0.834 10 0 ACAERN CC[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 75565619 167563988 /nfs/dbraw/zinc/56/39/88/167563988.db2.gz YPFLRYPPTFHUKX-RITPCOANSA-N 0 0 175.253 0.555 10 0 ACAERN CC[C@@H]1COC(=O)C(C)(C)N1 58425187 167564127 /nfs/dbraw/zinc/56/41/27/167564127.db2.gz YUGGTCNDIDCCBW-ZCFIWIBFSA-N 0 0 157.213 0.690 10 0 ACAERN CC[C@@H]1CSC[C@H](C(=O)[O-])[NH2+]1 75565611 167564558 /nfs/dbraw/zinc/56/45/58/167564558.db2.gz YPFLRYPPTFHUKX-PHDIDXHHSA-N 0 0 175.253 0.555 10 0 ACAERN CC[C@@H]1C[C@@H](CO)CO1 90415887 167564768 /nfs/dbraw/zinc/56/47/68/167564768.db2.gz RMZXNFFRXBMLRT-NKWVEPMBSA-N 0 0 130.187 0.794 10 0 ACAERN CC[C@@H]1CO[C@H](C)CN1C(N)=S 42451743 167564819 /nfs/dbraw/zinc/56/48/19/167564819.db2.gz VGVIQBBCDCZWSJ-RNFRBKRXSA-N 0 0 188.296 0.729 10 0 ACAERN CC[C@@H]1COCCN1C(N)=S 36326118 167565317 /nfs/dbraw/zinc/56/53/17/167565317.db2.gz PQQFFSKEYZBSIM-ZCFIWIBFSA-N 0 0 174.269 0.341 10 0 ACAERN CC[C@@H]1CO[C@@H](C)CN1C(N)=S 42451748 167565537 /nfs/dbraw/zinc/56/55/37/167565537.db2.gz VGVIQBBCDCZWSJ-NKWVEPMBSA-N 0 0 188.296 0.729 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)N1CC(CO)C1 335880488 167567326 /nfs/dbraw/zinc/56/73/26/167567326.db2.gz PLTUPKVTWCSVLJ-RKDXNWHRSA-N 0 0 198.266 0.419 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N1CC(OC)C1 336247672 167567553 /nfs/dbraw/zinc/56/75/53/167567553.db2.gz QVZDAIYDOMWHNC-VXNVDRBHSA-N 0 0 183.251 0.890 10 0 ACAERN CC[C@@H]1OC(=O)[C@H]2CCCN12 39115600 167569334 /nfs/dbraw/zinc/56/93/34/167569334.db2.gz XYPOHYPJQKWAME-RQJHMYQMSA-N 0 0 155.197 0.744 10 0 ACAERN CC[C@@H]1OCCC[C@H]1C(=O)NC 307510640 167569374 /nfs/dbraw/zinc/56/93/74/167569374.db2.gz KTDCDSUSBPCLHB-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@@H]1NCCS(=O)(=O)[C@H]1C 70627630 167569441 /nfs/dbraw/zinc/56/94/41/167569441.db2.gz NBMFUDHAAWJKIJ-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN CC[C@@H]1OCCC[C@@H]1C(N)=O 306178588 167569547 /nfs/dbraw/zinc/56/95/47/167569547.db2.gz QBEPRFVJRCEPSA-BQBZGAKWSA-N 0 0 157.213 0.677 10 0 ACAERN CC[C@@H]1NC(=O)N[C@@H](CC)N1 39095322 167569621 /nfs/dbraw/zinc/56/96/21/167569621.db2.gz IGZQWLQHKBAJLZ-WDSKDSINSA-N 0 0 157.217 0.361 10 0 ACAERN CC[C@@H]1OCCC[C@H]1C(N)=O 306190105 167570474 /nfs/dbraw/zinc/57/04/74/167570474.db2.gz QBEPRFVJRCEPSA-RQJHMYQMSA-N 0 0 157.213 0.677 10 0 ACAERN CC[C@@H]1NC(=O)[C@H]1C 38915828 167570559 /nfs/dbraw/zinc/57/05/59/167570559.db2.gz NZBAAVNEPKNXQN-WHFBIAKZSA-N 0 0 113.160 0.531 10 0 ACAERN CC[C@@H]1NCCS(=O)(=O)[C@@H]1C 70627632 167571141 /nfs/dbraw/zinc/57/11/41/167571141.db2.gz NBMFUDHAAWJKIJ-RQJHMYQMSA-N 0 0 177.269 0.172 10 0 ACAERN CC[C@@H]1O[C@H](OC)[C@H]2O[C@H]2C1=O 255972270 167572905 /nfs/dbraw/zinc/57/29/05/167572905.db2.gz FPJQUXXJCTZHSU-PSQAKQOGSA-N 0 0 172.180 0.104 10 0 ACAERN CC[C@@H]1O[C@@H]1CCO 5954611 167573060 /nfs/dbraw/zinc/57/30/60/167573060.db2.gz STHLKDCSDYFCCW-NTSWFWBYSA-N 0 0 116.160 0.546 10 0 ACAERN CC[C@@](C)(C(C)=O)C(N)=O 39069285 167573994 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58425235 167582026 /nfs/dbraw/zinc/58/20/26/167582026.db2.gz BONXIDHPJSPXLC-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN CC[C@@]1(C)NC(=O)NC1=S 33650206 167582277 /nfs/dbraw/zinc/58/22/77/167582277.db2.gz HMYWZHOIHLAJTH-ZCFIWIBFSA-N 0 0 158.226 0.795 10 0 ACAERN CC[C@@]1(C)NC(=O)N(C[C@H]2CO2)C1=O 19267970 167582295 /nfs/dbraw/zinc/58/22/95/167582295.db2.gz OBJRGYWIAPXBPO-IMTBSYHQSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@H]1OCC[C@H]1N(C)c1n[nH]c(N)n1 134800496 343949760 /nfs/dbraw/zinc/94/97/60/343949760.db2.gz GZFNNMXTHAJVDT-PHDIDXHHSA-N 0 0 197.242 0.001 10 0 ACAERN CC[C@@]1(C)OC[C@@H](CO)O1 36447878 167583678 /nfs/dbraw/zinc/58/36/78/167583678.db2.gz ROLDYPKMIPEYHX-RQJHMYQMSA-N 0 0 146.186 0.520 10 0 ACAERN CC[C@@]1(O)C=CCC[C@H]1O 21995567 167584133 /nfs/dbraw/zinc/58/41/33/167584133.db2.gz ROJFYRDGTSWGQO-HTQZYQBOSA-N 0 0 142.198 0.838 10 0 ACAERN CC[C@H](C(=O)COC)C(=O)OC 43502987 167588253 /nfs/dbraw/zinc/58/82/53/167588253.db2.gz MJEDVXQSIYRRAF-ZCFIWIBFSA-N 0 0 174.196 0.401 10 0 ACAERN 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/nfs/dbraw/zinc/61/36/97/167613697.db2.gz HCFLLXGBAPBKSA-BYPYZUCNSA-N 0 0 147.247 0.123 10 0 ACAERN CC[C@H](C)NC(=O)c1c[nH]nc1N 36939354 167613777 /nfs/dbraw/zinc/61/37/77/167613777.db2.gz XQSVSNDTGUCXEM-YFKPBYRVSA-N 0 0 182.227 0.520 10 0 ACAERN CC[C@H](C)OC(=O)[C@H](C)N 40396633 167620526 /nfs/dbraw/zinc/62/05/26/167620526.db2.gz FMESLAHRVPLGSJ-WDSKDSINSA-N 0 0 145.202 0.675 10 0 ACAERN CC[C@H](C)OCCO 5925105 167620796 /nfs/dbraw/zinc/62/07/96/167620796.db2.gz HUWFDQSAXOIUNP-LURJTMIESA-N 0 0 118.176 0.794 10 0 ACAERN CC[C@H](C)OC(=O)[C@H](C)O 5651407 167621029 /nfs/dbraw/zinc/62/10/29/167621029.db2.gz DGHQMSLDUXOQEO-WDSKDSINSA-N 0 0 146.186 0.709 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H](C)O 5651406 167622234 /nfs/dbraw/zinc/62/22/34/167622234.db2.gz DGHQMSLDUXOQEO-NTSWFWBYSA-N 0 0 146.186 0.709 10 0 ACAERN CC[C@H](C)O[N+](=O)[O-] 5651414 167623261 /nfs/dbraw/zinc/62/32/61/167623261.db2.gz DYONNFFVDNILGI-BYPYZUCNSA-N 0 0 119.120 0.993 10 0 ACAERN CC[C@H](C)[C@@]1(C)NC(=O)NC1=O 37492031 167627999 /nfs/dbraw/zinc/62/79/99/167627999.db2.gz ICDDYRGLHASHFX-YLWLKBPMSA-N 0 0 170.212 0.631 10 0 ACAERN CC[C@H](C)[C@@H]1COCC(=O)N1 2540796 167628104 /nfs/dbraw/zinc/62/81/04/167628104.db2.gz GOIZBQWGMLASCM-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)N1CCCO1 308291465 167629267 /nfs/dbraw/zinc/62/92/67/167629267.db2.gz HKNPWDCRCNPZGX-JGVFFNPUSA-N 0 0 187.239 0.557 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)N1CC(F)C1 335569472 167631117 /nfs/dbraw/zinc/63/11/17/167631117.db2.gz LGTQKQYBGKTBNT-XPUUQOCRSA-N 0 0 189.230 0.574 10 0 ACAERN CC[C@H](C)[C@H](O)CO 34448077 167631828 /nfs/dbraw/zinc/63/18/28/167631828.db2.gz OGLLAZUAZSIDFE-NTSWFWBYSA-N 0 0 118.176 0.386 10 0 ACAERN CC[C@H](C)[C@H]1NC(=O)N(C)C1=O 34162733 167633874 /nfs/dbraw/zinc/63/38/74/167633874.db2.gz NDMGOPPSIODSRD-NTSWFWBYSA-N 0 0 170.212 0.583 10 0 ACAERN CC[C@H](C)n1nc[nH]c1=O 72232673 167636133 /nfs/dbraw/zinc/63/61/33/167636133.db2.gz PGEMUXYWIMXUMT-YFKPBYRVSA-N 0 0 141.174 0.542 10 0 ACAERN 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/nfs/dbraw/zinc/66/82/52/167668252.db2.gz FWHFTQXMTWUZJR-LURJTMIESA-N 0 0 141.174 0.049 10 0 ACAERN CC[C@H](O)Cn1cc(C)cn1 37694574 167668254 /nfs/dbraw/zinc/66/82/54/167668254.db2.gz HMCHKVDGNWAAGD-QMMMGPOBSA-N 0 0 154.213 0.962 10 0 ACAERN CC[C@H](O)[C@H]1CCCO1 1597024 167669439 /nfs/dbraw/zinc/66/94/39/167669439.db2.gz YURZFYINXLRBDR-NKWVEPMBSA-N 0 0 130.187 0.936 10 0 ACAERN CC[C@H](O)[C@@]1(C(C)=O)CO1 39069413 167669490 /nfs/dbraw/zinc/66/94/90/167669490.db2.gz FTOFEGLMFZPMJJ-BQBZGAKWSA-N 0 0 144.170 0.115 10 0 ACAERN CC[C@H](O)[C@H](CC)CO 3627610 167670186 /nfs/dbraw/zinc/67/01/86/167670186.db2.gz CMFPYSAYYUSFQC-RQJHMYQMSA-N 0 0 132.203 0.776 10 0 ACAERN CC[C@H](O)c1cnn(C)c1 26546796 167670255 /nfs/dbraw/zinc/67/02/55/167670255.db2.gz OBJFBYCNVUYJQI-ZETCQYMHSA-N 0 0 140.186 0.864 10 0 ACAERN CC[C@H](O)[C@@H]1CCS(=O)(=O)C1 43303218 167670383 /nfs/dbraw/zinc/67/03/83/167670383.db2.gz OUWUUVOPCZDLIG-RQJHMYQMSA-N 0 0 178.253 0.192 10 0 ACAERN CC[C@H](O)[C@H](F)C(=O)N1CCCC1 197016114 167670896 /nfs/dbraw/zinc/67/08/96/167670896.db2.gz WAONODQLNCEWSW-YUMQZZPRSA-N 0 0 189.230 0.718 10 0 ACAERN CC[C@H](O)[C@@H](C)OC 39646378 167671436 /nfs/dbraw/zinc/67/14/36/167671436.db2.gz XIRSUXFZVLKHKX-RITPCOANSA-N 0 0 118.176 0.792 10 0 ACAERN CC[C@H](SC(N)=[NH2+])C(=O)[O-] 32130365 167672337 /nfs/dbraw/zinc/67/23/37/167672337.db2.gz FYCKZHGFASLYQW-VKHMYHEASA-N 0 0 162.214 0.476 10 0 ACAERN CC[C@H](OC)C(=O)C=O 222958272 167672362 /nfs/dbraw/zinc/67/23/62/167672362.db2.gz IUAXFGVANDQNMF-LURJTMIESA-N 0 0 130.143 0.179 10 0 ACAERN CC[C@H]1C(=O)NC(=O)[C@@H]1C 146221768 167673018 /nfs/dbraw/zinc/67/30/18/167673018.db2.gz NEXJJNOSOSCCPR-RFZPGFLSSA-N 0 0 141.170 0.305 10 0 ACAERN CC[C@H](OC)C(=O)N1CCCO1 335587205 167673604 /nfs/dbraw/zinc/67/36/04/167673604.db2.gz LAONQNUPGXDXAH-ZETCQYMHSA-N 0 0 173.212 0.575 10 0 ACAERN CC[C@H](OC)[C@]1(O)CCC(=O)N1 238271774 167673698 /nfs/dbraw/zinc/67/36/98/167673698.db2.gz VFCZZWDLWVJWNQ-POYBYMJQSA-N 0 0 173.212 0.010 10 0 ACAERN CC[C@H]1CC(=O)N(C)C1 39077606 167674543 /nfs/dbraw/zinc/67/45/43/167674543.db2.gz RHGSQUDKMGXXHE-LURJTMIESA-N 0 0 127.187 0.875 10 0 ACAERN CC[C@H]1CC1=O 54965338 167675055 /nfs/dbraw/zinc/67/50/55/167675055.db2.gz VPXXSTZLNYNOGI-BYPYZUCNSA-N 0 0 84.118 0.985 10 0 ACAERN CC[C@H]1CCC(=O)NC1 104606200 167675073 /nfs/dbraw/zinc/67/50/73/167675073.db2.gz BPIZRWVWYUPAQQ-LURJTMIESA-N 0 0 127.187 0.923 10 0 ACAERN CC[C@H]1CCCN1C(=O)CC(N)=O 308227602 167679129 /nfs/dbraw/zinc/67/91/29/167679129.db2.gz NQAFKCUFZNDGHA-ZETCQYMHSA-N 0 0 184.239 0.263 10 0 ACAERN CC[C@H]1CCN1C(=O)C1(O)CCC1 335558589 167684446 /nfs/dbraw/zinc/68/44/46/167684446.db2.gz LQRRSSQECULCTC-QMMMGPOBSA-N 0 0 183.251 0.912 10 0 ACAERN CC[C@H]1CCN1C(=O)[C@H](C)O 334982310 167684878 /nfs/dbraw/zinc/68/48/78/167684878.db2.gz LVEZURCVDIWCBT-BQBZGAKWSA-N 0 0 157.213 0.378 10 0 ACAERN CC[C@H]1CCN1C(=O)[C@@H]1CNC(=O)C1 335670140 167685553 /nfs/dbraw/zinc/68/55/53/167685553.db2.gz FVBCDTBQDKICCA-YUMQZZPRSA-N 0 0 196.250 0.133 10 0 ACAERN CC[C@H]1CCN1C(=O)[C@@]1(O)CCOC1 335555682 167685661 /nfs/dbraw/zinc/68/56/61/167685661.db2.gz XAIDKTONOLZCGU-WCBMZHEXSA-N 0 0 199.250 0.149 10 0 ACAERN CC[C@H]1CCN1S(=O)(=O)C1CC1 306423728 167686561 /nfs/dbraw/zinc/68/65/61/167686561.db2.gz IBQHNKAWYRKVIA-ZETCQYMHSA-N 0 0 189.280 0.963 10 0 ACAERN CC[C@H]1CCN1S(C)(=O)=O 306276122 167686587 /nfs/dbraw/zinc/68/65/87/167686587.db2.gz GVRPWMKPQPHNJE-LURJTMIESA-N 0 0 163.242 0.430 10 0 ACAERN CC[C@H]1CCN1Cc1ncnn1C 306240504 167686644 /nfs/dbraw/zinc/68/66/44/167686644.db2.gz KGFMEQAHMMTRNW-QMMMGPOBSA-N 0 0 180.255 0.799 10 0 ACAERN CC[C@H]1CCN1C(=O)CC(=O)NC 334192646 167686666 /nfs/dbraw/zinc/68/66/66/167686666.db2.gz KGHHKXBURPONEA-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN CC[C@H]1CCN1C(=O)c1nc[nH]n1 335321861 167686719 /nfs/dbraw/zinc/68/67/19/167686719.db2.gz RHJIBWOWUYJBPR-LURJTMIESA-N 0 0 180.211 0.429 10 0 ACAERN CC[C@H]1C[NH2+][C@@H](C(=O)[O-])C1 83962227 167693111 /nfs/dbraw/zinc/69/31/11/167693111.db2.gz VQZWJPSIXQCRTF-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN CC[C@H]1CO[C@@H](C)CN1C(N)=S 42451751 167694136 /nfs/dbraw/zinc/69/41/36/167694136.db2.gz VGVIQBBCDCZWSJ-BQBZGAKWSA-N 0 0 188.296 0.729 10 0 ACAERN CC[C@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 75565622 167694706 /nfs/dbraw/zinc/69/47/06/167694706.db2.gz YPFLRYPPTFHUKX-WDSKDSINSA-N 0 0 175.253 0.555 10 0 ACAERN CC[C@H]1COCCN1C(N)=S 36326120 167695499 /nfs/dbraw/zinc/69/54/99/167695499.db2.gz PQQFFSKEYZBSIM-LURJTMIESA-N 0 0 174.269 0.341 10 0 ACAERN CC[C@H]1COC(=O)C(C)(C)N1 58425208 167695863 /nfs/dbraw/zinc/69/58/63/167695863.db2.gz YUGGTCNDIDCCBW-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN CC[C@H]1N=C(N)O[C@@H]1C 95924225 167697617 /nfs/dbraw/zinc/69/76/17/167697617.db2.gz KHXXSTHNMREFPM-RFZPGFLSSA-N 0 0 128.175 0.498 10 0 ACAERN CC[C@H]1C[C@H](O)CCN1C(N)=O 83428543 167698498 /nfs/dbraw/zinc/69/84/98/167698498.db2.gz FIZKTGKPODVLCA-NKWVEPMBSA-N 0 0 172.228 0.300 10 0 ACAERN CC[C@H]1C[C@H](CO)CO1 90415886 167698554 /nfs/dbraw/zinc/69/85/54/167698554.db2.gz RMZXNFFRXBMLRT-RQJHMYQMSA-N 0 0 130.187 0.794 10 0 ACAERN CC[C@H]1OC[C@@H](CO)O1 140327875 167700561 /nfs/dbraw/zinc/70/05/61/167700561.db2.gz KZODGPRCEZYZRW-RITPCOANSA-N 0 0 132.159 0.130 10 0 ACAERN CC[C@H]1NN=C[C@H]1C 39208502 167700913 /nfs/dbraw/zinc/70/09/13/167700913.db2.gz FANJDTZTMMUBNP-PHDIDXHHSA-N 0 0 112.176 0.990 10 0 ACAERN CC[C@H]1OCCC[C@@H]1C(N)=O 306190101 167700924 /nfs/dbraw/zinc/70/09/24/167700924.db2.gz QBEPRFVJRCEPSA-NKWVEPMBSA-N 0 0 157.213 0.677 10 0 ACAERN CC[C@H]1OC1=O 112978277 167700934 /nfs/dbraw/zinc/70/09/34/167700934.db2.gz ZOMPBXWFMAJRRU-GSVOUGTGSA-N 0 0 86.090 0.322 10 0 ACAERN CC[C@H]1OC(=O)N[C@H]1C 34206906 167700939 /nfs/dbraw/zinc/70/09/39/167700939.db2.gz FXHSOGQCVNXPBS-CRCLSJGQSA-N 0 0 129.159 0.893 10 0 ACAERN CC[C@H]1NN=C[C@@H]1C 39208504 167701212 /nfs/dbraw/zinc/70/12/12/167701212.db2.gz FANJDTZTMMUBNP-NTSWFWBYSA-N 0 0 112.176 0.990 10 0 ACAERN CC[C@](C)(C(C)=O)C(N)=O 39069286 167702628 /nfs/dbraw/zinc/70/26/28/167702628.db2.gz KHSVWMWWGQUWRY-SSDOTTSWSA-N 0 0 143.186 0.477 10 0 ACAERN CC[C@H]1[C@@H](CO)CCCN1C(N)=O 83428541 167702650 /nfs/dbraw/zinc/70/26/50/167702650.db2.gz MMAPMGUXNJITDU-SFYZADRCSA-N 0 0 186.255 0.548 10 0 ACAERN CC[C@](C)(C(=O)[O-])[NH+]1CCNCC1 37963219 167702841 /nfs/dbraw/zinc/70/28/41/167702841.db2.gz DPWPGUSIMGVQGJ-SECBINFHSA-N 0 0 186.255 0.145 10 0 ACAERN CC[C@](C)([NH2+]C1CC1)C(=O)[O-] 37183311 167704932 /nfs/dbraw/zinc/70/49/32/167704932.db2.gz ABQKQHUMGLYAAS-QMMMGPOBSA-N 0 0 157.213 0.992 10 0 ACAERN CC[C@](C)(O)[C@H](C)C(=O)OC 52249261 167706435 /nfs/dbraw/zinc/70/64/35/167706435.db2.gz CDEBWVIABSHTMV-SVRRBLITSA-N 0 0 160.213 0.957 10 0 ACAERN CC[C@](O)(C(N)=O)c1ccc(F)cc1 38866485 167708299 /nfs/dbraw/zinc/70/82/99/167708299.db2.gz IOBUSXGJPCZWQB-SNVBAGLBSA-N 0 0 197.209 0.909 10 0 ACAERN CC[C@]1(C)ON1C 95080251 167710713 /nfs/dbraw/zinc/71/07/13/167710713.db2.gz YHAFGGWLORHCMU-ZBHICJROSA-N 0 0 101.149 0.990 10 0 ACAERN CC[C@]1(C)NC(=O)N(C[C@@H]2CO2)C1=O 19267968 167711651 /nfs/dbraw/zinc/71/16/51/167711651.db2.gz OBJRGYWIAPXBPO-MUWHJKNJSA-N 0 0 198.222 0.106 10 0 ACAERN CC[C@]1(C)NCCOC1=O 58425238 167711874 /nfs/dbraw/zinc/71/18/74/167711874.db2.gz BONXIDHPJSPXLC-ZETCQYMHSA-N 0 0 143.186 0.302 10 0 ACAERN CC[C@]1(O)C[C@@H](O)C2=C1C=CN[C@@H]2F 39112746 167712306 /nfs/dbraw/zinc/71/23/06/167712306.db2.gz XAVGXAIHIMLASJ-JEZHCXPESA-N 0 0 199.225 0.601 10 0 ACAERN CCc1c(N)c(=O)n(CC)n1C 41043626 167720244 /nfs/dbraw/zinc/72/02/44/167720244.db2.gz OSTBYKBTAWDNNK-UHFFFAOYSA-N 0 0 169.228 0.351 10 0 ACAERN CCc1c(N)cccc1C(N)=O 83422225 167720818 /nfs/dbraw/zinc/72/08/18/167720818.db2.gz ZSAACSANEGZNDJ-UHFFFAOYSA-N 0 0 164.208 0.930 10 0 ACAERN CCc1c(N)n[nH]c1CCOC 36916192 167720935 /nfs/dbraw/zinc/72/09/35/167720935.db2.gz PFEMEHMSTGEATL-UHFFFAOYSA-N 0 0 169.228 0.743 10 0 ACAERN CCc1c[nH]c(=O)cc1NN 34741424 167722672 /nfs/dbraw/zinc/72/26/72/167722672.db2.gz DDQLTLPJZODPJC-UHFFFAOYSA-N 0 0 153.185 0.223 10 0 ACAERN CCc1cc(=O)[nH]c([C@@H]2CCOC2)n1 51691254 167722734 /nfs/dbraw/zinc/72/27/34/167722734.db2.gz NGYWOJAFBRXZPT-SSDOTTSWSA-N 0 0 194.234 0.836 10 0 ACAERN CCc1c[nH]nc1NC(C)=O 36437701 167723335 /nfs/dbraw/zinc/72/33/35/167723335.db2.gz SNYVPCJNZHEFIZ-UHFFFAOYSA-N 0 0 153.185 0.931 10 0 ACAERN CCc1cc(C(N)=O)no1 39063930 167724710 /nfs/dbraw/zinc/72/47/10/167724710.db2.gz HJUKVVKMAIAXII-UHFFFAOYSA-N 0 0 140.142 0.336 10 0 ACAERN CCc1cc(C)nc(=O)[nH]1 39052122 167725205 /nfs/dbraw/zinc/72/52/05/167725205.db2.gz GFZLNGLMNBGKAB-UHFFFAOYSA-N 0 0 138.170 0.641 10 0 in-vitro ACAERN CCc1cc(CO)n(CC)n1 26545283 167726159 /nfs/dbraw/zinc/72/61/59/167726159.db2.gz BLODYHQQXGWQFY-UHFFFAOYSA-N 0 0 154.213 0.958 10 0 ACAERN CCc1ccc([C@@H](O)C(N)=O)cc1 50976856 167740202 /nfs/dbraw/zinc/74/02/02/167740202.db2.gz FYPVWTAUJDYIOR-SECBINFHSA-N 0 0 179.219 0.768 10 0 ACAERN CCc1ccc([C@H](O)C(N)=O)s1 51721096 167742276 /nfs/dbraw/zinc/74/22/76/167742276.db2.gz IQZDNNBPFYUFIJ-ZETCQYMHSA-N 0 0 185.248 0.829 10 0 ACAERN CCc1ccc2[nH]c(=O)[nH]c(=O)c2c1 39384185 167743856 /nfs/dbraw/zinc/74/38/56/167743856.db2.gz HJHUPJNSRCEFLZ-UHFFFAOYSA-N 0 0 190.202 0.779 10 0 ACAERN CCc1ccc2c(c1)=CC(=O)N=2 38538448 167744748 /nfs/dbraw/zinc/74/47/48/167744748.db2.gz CQCQFSKLXIFSAS-UHFFFAOYSA-N 0 0 159.188 0.189 10 0 ACAERN CCc1ccn(N)n1 39118380 167754994 /nfs/dbraw/zinc/75/49/94/167754994.db2.gz SJOHCNSTNVRWHD-UHFFFAOYSA-N 0 0 111.148 0.159 10 0 ACAERN CCc1ccnc(C(N)=O)c1 39064673 167755973 /nfs/dbraw/zinc/75/59/73/167755973.db2.gz FCFVJZHRWVZBPK-UHFFFAOYSA-N 0 0 150.181 0.743 10 0 ACAERN CCc1coc(=O)n1C(C)=O 39070175 167756991 /nfs/dbraw/zinc/75/69/91/167756991.db2.gz YNRXGGSCSGSTAI-UHFFFAOYSA-N 0 0 155.153 0.664 10 0 ACAERN CCc1cnc2nc(N)nc(N)c2n1 39115412 167758816 /nfs/dbraw/zinc/75/88/16/167758816.db2.gz CMKRFOVMCPRUGH-UHFFFAOYSA-N 0 0 190.210 0.147 10 0 ACAERN CCc1n[nH]c(=O)n1C(C)C 39103345 167760056 /nfs/dbraw/zinc/76/00/56/167760056.db2.gz SIUVDYPNJUABQO-UHFFFAOYSA-N 0 0 155.201 0.715 10 0 ACAERN CCc1[nH]nc(NN)c1OC 45821443 167760390 /nfs/dbraw/zinc/76/03/90/167760390.db2.gz MFUDJORFUCSPET-UHFFFAOYSA-N 0 0 156.189 0.266 10 0 ACAERN CCc1nc(Cn2cc(N)cn2)n[nH]1 41020099 167760511 /nfs/dbraw/zinc/76/05/11/167760511.db2.gz VELBELDVNDYGAA-UHFFFAOYSA-N 0 0 192.226 0.194 10 0 ACAERN CCc1coc(NC(=O)NC)n1 306763170 167760522 /nfs/dbraw/zinc/76/05/22/167760522.db2.gz UJTIGIGRNBJCME-UHFFFAOYSA-N 0 0 169.184 0.988 10 0 ACAERN CCc1[nH]nc2c(=O)[nH]ccc12 89223171 167760666 /nfs/dbraw/zinc/76/06/66/167760666.db2.gz XHQPTEZSVPFPNK-UHFFFAOYSA-N 0 0 163.180 0.814 10 0 ACAERN CCc1csc(=NN)[nH]1 39134791 167761620 /nfs/dbraw/zinc/76/16/20/167761620.db2.gz YAYPFXAIPZRGGT-UHFFFAOYSA-N 0 0 143.215 0.991 10 0 ACAERN CCc1n[nH]c(C(=O)NC2CC2)c1N 50306736 167762180 /nfs/dbraw/zinc/76/21/80/167762180.db2.gz SSVNIHVMWSNVBJ-UHFFFAOYSA-N 0 0 194.238 0.447 10 0 ACAERN CCc1n[n+]([O-])c2ccccc2[n+]1[O-] 2003603 167762274 /nfs/dbraw/zinc/76/22/74/167762274.db2.gz LITNNCBCJXQEKI-UHFFFAOYSA-N 0 0 191.190 0.064 10 0 ACAERN CCc1nc(C(=O)N(C)C2CC2)no1 334541845 167762545 /nfs/dbraw/zinc/76/25/45/167762545.db2.gz WIFKZCBZCSJLOR-UHFFFAOYSA-N 0 0 195.222 0.866 10 0 ACAERN CCc1nc(C(N)=O)c(C)o1 306461004 167763094 /nfs/dbraw/zinc/76/30/94/167763094.db2.gz CWLFTLNLUIIWJU-UHFFFAOYSA-N 0 0 154.169 0.644 10 0 ACAERN CCc1nc2c(C)nn(C)c2c(=O)[nH]1 39613396 167763493 /nfs/dbraw/zinc/76/34/93/167763493.db2.gz NBBPVYPHTGPTAA-UHFFFAOYSA-N 0 0 192.222 0.527 10 0 ACAERN CCc1nc(C(=O)NC2CCC2)no1 336080814 167763574 /nfs/dbraw/zinc/76/35/74/167763574.db2.gz IQZALIHUKPLLMV-UHFFFAOYSA-N 0 0 195.222 0.914 10 0 ACAERN CCc1nc(C)c(C)c2n[nH]c(=O)n12 45955819 167764805 /nfs/dbraw/zinc/76/48/05/167764805.db2.gz ARDLNPXDAZFKLW-UHFFFAOYSA-N 0 0 192.222 0.597 10 0 ACAERN CCc1nc(C(=O)N2CC(C)C2)no1 334426999 167764881 /nfs/dbraw/zinc/76/48/81/167764881.db2.gz WMROYRWOZXIYLA-UHFFFAOYSA-N 0 0 195.222 0.724 10 0 ACAERN CCc1nc(C(=O)NC)c(C)o1 306520540 167764964 /nfs/dbraw/zinc/76/49/64/167764964.db2.gz KAISOXZTMQXFJW-UHFFFAOYSA-N 0 0 168.196 0.905 10 0 ACAERN CCc1nc(C)c(=O)[nH]c1C 39113427 167765273 /nfs/dbraw/zinc/76/52/73/167765273.db2.gz RSYGJEQPLQQHBH-UHFFFAOYSA-N 0 0 152.197 0.949 10 0 ACAERN CCc1nc(C=O)no1 20441082 167766946 /nfs/dbraw/zinc/76/69/46/167766946.db2.gz UDGYIVSWQVICHK-UHFFFAOYSA-N 0 0 126.115 0.445 10 0 ACAERN CCc1nc(N)cc(COC)n1 51697302 167769925 /nfs/dbraw/zinc/76/99/25/167769925.db2.gz WFHIQKKTEIJBLL-UHFFFAOYSA-N 0 0 167.212 0.768 10 0 ACAERN CCc1nc(N)cc(OC)n1 34288188 167771113 /nfs/dbraw/zinc/77/11/13/167771113.db2.gz BEYURASXKHYBOF-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN CCc1nc(N(C)C)no1 307581472 167771623 /nfs/dbraw/zinc/77/16/23/167771623.db2.gz RIXJLGSTFQHINM-UHFFFAOYSA-N 0 0 141.174 0.698 10 0 ACAERN CCc1nc2cc[nH]c(=O)c2[nH]1 222900190 167774953 /nfs/dbraw/zinc/77/49/53/167774953.db2.gz WXBVTKJKLVROHJ-UHFFFAOYSA-N 0 0 163.180 0.814 10 0 ACAERN CCc1nc2ncc(N)cn2n1 33464646 167775525 /nfs/dbraw/zinc/77/55/25/167775525.db2.gz QPDSRTJRVZVBFH-UHFFFAOYSA-N 0 0 163.184 0.269 10 0 ACAERN CCc1ncc(N)nn1 77260034 167781379 /nfs/dbraw/zinc/78/13/79/167781379.db2.gz JDYNSKCRCZBPQK-UHFFFAOYSA-N 0 0 124.147 0.016 10 0 ACAERN CCc1nccn1N 45817125 167782732 /nfs/dbraw/zinc/78/27/32/167782732.db2.gz HYSACWSCBYUJHK-UHFFFAOYSA-N 0 0 111.148 0.159 10 0 ACAERN CCc1nn2cc(N)nc2s1 82529126 167783746 /nfs/dbraw/zinc/78/37/46/167783746.db2.gz DVTMIWWIYPZLQZ-UHFFFAOYSA-N 0 0 168.225 0.935 10 0 ACAERN CCc1nnc2n1[C@@H](C(=O)OC)CC2 57354416 167784683 /nfs/dbraw/zinc/78/46/83/167784683.db2.gz XWJMTSPXBMUCPG-ZCFIWIBFSA-N 0 0 195.222 0.501 10 0 ACAERN CCc1nnc2n1[C@H](C(=O)OC)CC2 57354415 167784902 /nfs/dbraw/zinc/78/49/02/167784902.db2.gz XWJMTSPXBMUCPG-LURJTMIESA-N 0 0 195.222 0.501 10 0 ACAERN CCc1nnc2n1CCC2 24397779 167784986 /nfs/dbraw/zinc/78/49/86/167784986.db2.gz MKGHAGPRXBNODQ-UHFFFAOYSA-N 0 0 137.186 0.787 10 0 ACAERN CCc1nnnn1-c1cccc(N)c1 35221575 167785655 /nfs/dbraw/zinc/78/56/55/167785655.db2.gz QJAAJEKIFNMSEG-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CCc1nnc(CCO)o1 77260345 167785850 /nfs/dbraw/zinc/78/58/50/167785850.db2.gz NPYVBIHOSOOOPX-UHFFFAOYSA-N 0 0 142.158 0.167 10 0 ACAERN CCc1nnc(-c2nonc2N)o1 83340527 167785970 /nfs/dbraw/zinc/78/59/70/167785970.db2.gz DWOVIJDRYYCOME-UHFFFAOYSA-N 0 0 181.155 0.264 10 0 ACAERN CCc1nc2c(C)c[nH]n2n1 39133881 167786782 /nfs/dbraw/zinc/78/67/82/167786782.db2.gz NDSZZXSJNSGDJS-UHFFFAOYSA-N 0 0 150.185 0.928 10 0 ACAERN CCc1nn2cccnc2c1CO 71470856 167786942 /nfs/dbraw/zinc/78/69/42/167786942.db2.gz UJDVCGWUOUSEPG-UHFFFAOYSA-N 0 0 177.207 0.784 10 0 ACAERN CCc1nnc(-c2ccc(=O)[nH]n2)o1 70451434 167787534 /nfs/dbraw/zinc/78/75/34/167787534.db2.gz NTPWWQUGRGUBLH-UHFFFAOYSA-N 0 0 192.178 0.795 10 0 ACAERN CCc1nnnn1-c1ccncc1N 62726068 167787599 /nfs/dbraw/zinc/78/75/99/167787599.db2.gz PHAOULUJJLSAAY-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN CCc1nnc(C(C)(C)C)c(=O)n1N 39207252 167787640 /nfs/dbraw/zinc/78/76/40/167787640.db2.gz KQVCLOPDOWDNRV-UHFFFAOYSA-N 0 0 196.254 0.212 10 0 ACAERN CCc1noc(Cn2cc(N)cn2)n1 41019976 167788455 /nfs/dbraw/zinc/78/84/55/167788455.db2.gz RMTKQYRSWPMMKY-UHFFFAOYSA-N 0 0 193.210 0.459 10 0 ACAERN CCc1noc(NC)n1 53750044 167788948 /nfs/dbraw/zinc/78/89/48/167788948.db2.gz CNWGVLTYYZMPBU-UHFFFAOYSA-N 0 0 127.147 0.674 10 0 ACAERN CCc1noc([C@H](N)[C@@H](C)O)n1 21513593 167789432 /nfs/dbraw/zinc/78/94/32/167789432.db2.gz QVCYRKYPCOZNJJ-INEUFUBQSA-N 0 0 171.200 0.013 10 0 ACAERN CCc1noc([C@H]2COCCN2)n1 82875826 167789991 /nfs/dbraw/zinc/78/99/91/167789991.db2.gz NWCISRWOSWANNS-ZCFIWIBFSA-N 0 0 183.211 0.293 10 0 ACAERN CCc1noc(CC(C)=O)n1 39348663 167790501 /nfs/dbraw/zinc/79/05/01/167790501.db2.gz LIYSTVLANGIIRW-UHFFFAOYSA-N 0 0 154.169 0.764 10 0 ACAERN CCc1noc2nc[nH]c(=O)c12 35537748 167791640 /nfs/dbraw/zinc/79/16/40/167791640.db2.gz OYTFMPFPHMVVDP-UHFFFAOYSA-N 0 0 165.152 0.474 10 0 ACAERN CCc1onc(C(N)=O)c1C 34925184 167792505 /nfs/dbraw/zinc/79/25/05/167792505.db2.gz LDQPTSWTWYPNQY-UHFFFAOYSA-N 0 0 154.169 0.644 10 0 ACAERN CCc1snnc1C=O 39061158 167793990 /nfs/dbraw/zinc/79/39/90/167793990.db2.gz BZSQXFUUWBMVSW-UHFFFAOYSA-N 0 0 142.183 0.913 10 0 ACAERN CCn1c(C)cc(=O)c(O)c1CO 27547421 167794304 /nfs/dbraw/zinc/79/43/04/167794304.db2.gz CXUMFNFPQYKODT-UHFFFAOYSA-N 0 0 183.207 0.375 10 0 ACAERN CCn1c(=O)c(=O)[nH]c2cnccc21 39115467 167794794 /nfs/dbraw/zinc/79/47/94/167794794.db2.gz DWUTWOMMDIRZBK-UHFFFAOYSA-N 0 0 191.190 0.105 10 0 ACAERN CCn1c(C)c(N)c(=O)n1CC 41067321 167794881 /nfs/dbraw/zinc/79/48/81/167794881.db2.gz JNHVKLPFJDCAQW-UHFFFAOYSA-N 0 0 169.228 0.580 10 0 ACAERN CCn1c(C)cc(=O)n(CC)c1=O 25491488 167794895 /nfs/dbraw/zinc/79/48/95/167794895.db2.gz VOUHTHBOMCQORO-UHFFFAOYSA-N 0 0 182.223 0.358 10 0 ACAERN CCn1c(=O)ccc2ccc(N)nc21 75579126 167795055 /nfs/dbraw/zinc/79/50/55/167795055.db2.gz NHDUWPJGBQNXTR-UHFFFAOYSA-N 0 0 189.218 0.999 10 0 ACAERN CCn1c(C)cc(O)cc1=O 100325926 167795076 /nfs/dbraw/zinc/79/50/76/167795076.db2.gz NAUBGVJRIIUHNJ-UHFFFAOYSA-N 0 0 153.181 0.882 10 0 ACAERN CCn1c(=O)c(N)c(C)n1C 41067254 167795079 /nfs/dbraw/zinc/79/50/79/167795079.db2.gz FESWZLQRTSVDHC-UHFFFAOYSA-N 0 0 155.201 0.097 10 0 ACAERN CCn1c(=O)c(=O)[nH]c2cccnc21 34302307 167795731 /nfs/dbraw/zinc/79/57/31/167795731.db2.gz UMISKNXOCJRDKG-UHFFFAOYSA-N 0 0 191.190 0.105 10 0 ACAERN CCn1c(=O)[nH]c2cncnc21 65256711 167795975 /nfs/dbraw/zinc/79/59/75/167795975.db2.gz MEDVXYGDTXNJFY-UHFFFAOYSA-N 0 0 164.168 0.140 10 0 ACAERN CCn1c(C)nnc1C 60111358 167796356 /nfs/dbraw/zinc/79/63/56/167796356.db2.gz MHYAKTBWPJKDNU-UHFFFAOYSA-N 0 0 125.175 0.915 10 0 ACAERN CCn1cc(C(=O)N2CC(C)C2)cn1 336468641 167796489 /nfs/dbraw/zinc/79/64/89/167796489.db2.gz HGRLFTFJEOBAMQ-UHFFFAOYSA-N 0 0 193.250 0.995 10 0 ACAERN CCn1cc(-c2ccc(N)nn2)cn1 50867828 167796748 /nfs/dbraw/zinc/79/67/48/167796748.db2.gz AOZPSKOTJFYCFE-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CCn1c(N)nc(N)cc1=S 39124694 167797006 /nfs/dbraw/zinc/79/70/06/167797006.db2.gz WQVXTLZEHITRAM-UHFFFAOYSA-N 0 0 170.241 0.797 10 0 ACAERN CCn1c(NC)cc(=O)n(CC)c1=O 34109446 167797427 /nfs/dbraw/zinc/79/74/27/167797427.db2.gz VBXSHJZYELFCFX-UHFFFAOYSA-N 0 0 197.238 0.092 10 0 ACAERN CCn1cc(-c2nn(C)cc2N)cn1 2538647 167797466 /nfs/dbraw/zinc/79/74/66/167797466.db2.gz UNPHVNLCBPZCEP-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN CCn1cc(-c2nc(N)n[nH]2)cn1 40543392 167798084 /nfs/dbraw/zinc/79/80/84/167798084.db2.gz GNGUPVKAAFFKMO-UHFFFAOYSA-N 0 0 178.199 0.270 10 0 ACAERN CCn1cc(N)c(-c2cnn(C)c2)n1 2538588 167799730 /nfs/dbraw/zinc/79/97/30/167799730.db2.gz GAUVKUHYZIUPCB-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN CCn1cc(CCO)c(C)n1 44381263 167799947 /nfs/dbraw/zinc/79/99/47/167799947.db2.gz QKQWXCGDZMVJRF-UHFFFAOYSA-N 0 0 154.213 0.746 10 0 ACAERN CCn1cc(C[C@H](O)CCOC)cn1 50542153 167800285 /nfs/dbraw/zinc/80/02/85/167800285.db2.gz VCZAXHIKKDHVSD-SNVBAGLBSA-N 0 0 198.266 0.843 10 0 ACAERN CCn1cc(C[C@@H](O)COC)cn1 50542166 167800367 /nfs/dbraw/zinc/80/03/67/167800367.db2.gz ZUQZOQOPDKSGIE-SECBINFHSA-N 0 0 184.239 0.453 10 0 ACAERN CCn1cc(N2CCC(=O)C2)cn1 35781157 167800926 /nfs/dbraw/zinc/80/09/26/167800926.db2.gz KRQBNZSEZSREMA-UHFFFAOYSA-N 0 0 179.223 0.682 10 0 ACAERN CCn1cc(CC(N)=S)cn1 50539833 167801226 /nfs/dbraw/zinc/80/12/26/167801226.db2.gz BHFCXAHVKQRLHV-UHFFFAOYSA-N 0 0 169.253 0.732 10 0 ACAERN CCn1cc(C[C@H](C)O)cn1 50542078 167801419 /nfs/dbraw/zinc/80/14/19/167801419.db2.gz UUPJIVYBVJLVBF-ZETCQYMHSA-N 0 0 154.213 0.826 10 0 ACAERN CCn1ccc(/C=C\C(N)=O)n1 44263953 167801940 /nfs/dbraw/zinc/80/19/40/167801940.db2.gz RGCJCUSKYNDQJG-ARJAWSKDSA-N 0 0 165.196 0.402 10 0 ACAERN CCn1ccc(C(=O)N2CCCO2)n1 335430586 167802152 /nfs/dbraw/zinc/80/21/52/167802152.db2.gz RAMBOHFHWLQXHQ-UHFFFAOYSA-N 0 0 195.222 0.681 10 0 ACAERN CCn1ccc(N)c(N)c1=O 39118216 167803119 /nfs/dbraw/zinc/80/31/19/167803119.db2.gz XZZWDALXQLBXPM-UHFFFAOYSA-N 0 0 153.185 0.033 10 0 ACAERN CCn1ccc(N)c1C(=O)N(C)C 33487613 167803914 /nfs/dbraw/zinc/80/39/14/167803914.db2.gz LIPPMQPVZRIDOT-UHFFFAOYSA-N 0 0 181.239 0.792 10 0 ACAERN CCn1ccnc1C(N)=S 75851852 167804228 /nfs/dbraw/zinc/80/42/28/167804228.db2.gz CXLUHDZNDVFVTE-UHFFFAOYSA-N 0 0 155.226 0.537 10 0 ACAERN CCn1ccnc1Cn1ccnn1 306232608 167804981 /nfs/dbraw/zinc/80/49/81/167804981.db2.gz CJOQPXYQJFVLAR-UHFFFAOYSA-N 0 0 177.211 0.543 10 0 ACAERN C[C@@]1(C(=O)[N-]C#N)CCC[C@H]1[NH3+] 134943358 343952033 /nfs/dbraw/zinc/95/20/33/343952033.db2.gz LAYRIWWTYATJCB-HTRCEHHLSA-N 0 0 167.212 0.101 10 0 ACAERN CCn1cccc(C(N)=S)c1=O 82662815 167805364 /nfs/dbraw/zinc/80/53/64/167805364.db2.gz BVKOQLOHIIAQHJ-UHFFFAOYSA-N 0 0 182.248 0.502 10 0 ACAERN CCn1ccnc1C(=O)OC 75852282 167805425 /nfs/dbraw/zinc/80/54/25/167805425.db2.gz PMQJBJILTZQHNC-UHFFFAOYSA-N 0 0 154.169 0.690 10 0 ACAERN CCn1cccc1C(=O)NC[C@H](C)O 36855612 167805554 /nfs/dbraw/zinc/80/55/54/167805554.db2.gz CWGHXIIFWGGYID-QMMMGPOBSA-N 0 0 196.250 0.619 10 0 ACAERN CCn1cc[nH+]c1NCC(=O)[O-] 50607646 167805707 /nfs/dbraw/zinc/80/57/07/167805707.db2.gz YIWLCRPULORMOU-UHFFFAOYSA-N 0 0 169.184 0.400 10 0 ACAERN CCn1ccnc1N(C)C[C@@H](C)O 51821139 167805751 /nfs/dbraw/zinc/80/57/51/167805751.db2.gz XGQMMSDOKIZWEG-MRVPVSSYSA-N 0 0 183.255 0.720 10 0 ACAERN CCn1ccnc(N2CC(C)C2)c1=O 336148237 167805865 /nfs/dbraw/zinc/80/58/65/167805865.db2.gz NXHLPKYAAMFHGP-UHFFFAOYSA-N 0 0 193.250 0.719 10 0 ACAERN CCn1cccc(C=O)c1=N 105579080 167806034 /nfs/dbraw/zinc/80/60/34/167806034.db2.gz DVFBPJSDWGROAW-UHFFFAOYSA-N 0 0 150.181 0.800 10 0 ACAERN CCn1ccnc1N(C)CC(=O)OC 50614542 167806045 /nfs/dbraw/zinc/80/60/45/167806045.db2.gz ULRIBDNYXCMCOD-UHFFFAOYSA-N 0 0 197.238 0.512 10 0 ACAERN CCn1ccnc1C(N)=O 75847420 167806281 /nfs/dbraw/zinc/80/62/81/167806281.db2.gz BLCGVQSRBKTGBC-UHFFFAOYSA-N 0 0 139.158 0.002 10 0 ACAERN CCn1cnc(=O)c2nc[nH]c21 100232571 167807097 /nfs/dbraw/zinc/80/70/97/167807097.db2.gz NODCYBUOVQILGB-UHFFFAOYSA-N 0 0 164.168 0.140 10 0 ACAERN CCn1cnc(F)cc1=O 211837848 167807497 /nfs/dbraw/zinc/80/74/97/167807497.db2.gz YNBNMHQWQBWVGE-UHFFFAOYSA-N 0 0 142.133 0.402 10 0 ACAERN CCn1ccnc1[C@@H](C)O 70184791 167807696 /nfs/dbraw/zinc/80/76/96/167807696.db2.gz JCNZYWWCECNSKF-ZCFIWIBFSA-N 0 0 140.186 0.956 10 0 ACAERN CCn1cnnc1-c1c[nH]nc1N 54497642 167807889 /nfs/dbraw/zinc/80/78/89/167807889.db2.gz DOTUBCOBZPFHMA-UHFFFAOYSA-N 0 0 178.199 0.270 10 0 ACAERN CCn1cnnc1Cl 71053084 167807916 /nfs/dbraw/zinc/80/79/16/167807916.db2.gz JXJYONAZZBRSFU-UHFFFAOYSA-N 0 0 131.566 0.951 10 0 ACAERN CCn1cnnc1-c1cnn(C)c1N 54497672 167807996 /nfs/dbraw/zinc/80/79/96/167807996.db2.gz YXTNAMBKCZREHJ-UHFFFAOYSA-N 0 0 192.226 0.281 10 0 ACAERN CCn1cnc2c(nnn2CC)c1=O 13531291 167808197 /nfs/dbraw/zinc/80/81/97/167808197.db2.gz HXHXRWVCSJOEQS-UHFFFAOYSA-N 0 0 193.210 0.028 10 0 ACAERN CCn1nc(C)c(N)c1N 33961394 167808931 /nfs/dbraw/zinc/80/89/31/167808931.db2.gz MEKRUGGNBTYVRV-UHFFFAOYSA-N 0 0 140.190 0.376 10 0 ACAERN CCn1nc(N)c2c1c(C)nn2C 45921331 167809091 /nfs/dbraw/zinc/80/90/91/167809091.db2.gz VOUBNVILMRZTTF-UHFFFAOYSA-N 0 0 179.227 0.680 10 0 ACAERN CCn1nc(C[C@@H]([NH3+])C(=O)[O-])cc1C 2537459 167809315 /nfs/dbraw/zinc/80/93/15/167809315.db2.gz KIULTINUZVYWPX-MRVPVSSYSA-N 0 0 197.238 0.166 10 0 ACAERN CCn1nc2ccc(N)cn2c1=O 19733750 167809873 /nfs/dbraw/zinc/80/98/73/167809873.db2.gz FFGIHBJBNQANKR-UHFFFAOYSA-N 0 0 178.195 0.098 10 0 ACAERN CCn1nnc(CCO)c1C 62297897 167810380 /nfs/dbraw/zinc/81/03/80/167810380.db2.gz ZHQNPNSKCUGTBC-UHFFFAOYSA-N 0 0 155.201 0.141 10 0 ACAERN CCn1nncc1C(=O)N[C@@H]1C[C@H]1C 335644173 167811053 /nfs/dbraw/zinc/81/10/53/167811053.db2.gz UVRVYGOMNBZNLE-RNFRBKRXSA-N 0 0 194.238 0.436 10 0 ACAERN CCn1nnc2c1NC(Cl)=NC2 85343162 167811069 /nfs/dbraw/zinc/81/10/69/167811069.db2.gz TVRLVMLUMRTXRA-UHFFFAOYSA-N 0 0 185.618 0.628 10 0 ACAERN CN(C#N)C(=N)N1CCCC1 39080355 167811213 /nfs/dbraw/zinc/81/12/13/167811213.db2.gz FPZGLUKBSVQLET-UHFFFAOYSA-N 0 0 152.201 0.430 10 0 ACAERN CCn1nncc1C(C)=O 95774094 167811221 /nfs/dbraw/zinc/81/12/21/167811221.db2.gz OBEDZNCUKQHDQQ-UHFFFAOYSA-N 0 0 139.158 0.501 10 0 ACAERN CN(C#N)c1cccnn1 39078125 167811292 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/nfs/dbraw/zinc/94/00/46/167940046.db2.gz MSEGKSIFNBWETA-UHFFFAOYSA-N 0 0 191.234 0.313 10 0 ACAERN CN1CN(Cc2ccco2)CC1=O 306457670 167940075 /nfs/dbraw/zinc/94/00/75/167940075.db2.gz VWAIHKREAPVHCW-UHFFFAOYSA-N 0 0 180.207 0.511 10 0 ACAERN CN1CN(CCC(F)(F)F)CC1=O 306418630 167940224 /nfs/dbraw/zinc/94/02/24/167940224.db2.gz ULTHCHHIILAIAH-UHFFFAOYSA-N 0 0 196.172 0.670 10 0 ACAERN CN1CN(Cc2cncs2)CC1=O 306243105 167940626 /nfs/dbraw/zinc/94/06/26/167940626.db2.gz AJGILHBXBOYHBG-UHFFFAOYSA-N 0 0 197.263 0.375 10 0 ACAERN CN1C[C@@H](CO)O[C@@H]1c1ccncc1 49807395 167940719 /nfs/dbraw/zinc/94/07/19/167940719.db2.gz WNARHDMXVAXHJQ-VHSXEESVSA-N 0 0 194.234 0.403 10 0 ACAERN CN1C[C@@H]2CCCC(=O)[C@H]2C1=O 224246765 167941988 /nfs/dbraw/zinc/94/19/88/167941988.db2.gz BDBCHGWTYQRMEM-XPUUQOCRSA-N 0 0 167.208 0.444 10 0 ACAERN CN1C[C@H]2C(=O)CCC[C@H]2C1=O 197022652 167943060 /nfs/dbraw/zinc/94/30/60/167943060.db2.gz JXWBWNLJYWKCDV-RNFRBKRXSA-N 0 0 167.208 0.444 10 0 ACAERN CN1C[C@H]2CCCC(=O)[C@@H]2C1=O 224246728 167943279 /nfs/dbraw/zinc/94/32/79/167943279.db2.gz BDBCHGWTYQRMEM-HTRCEHHLSA-N 0 0 167.208 0.444 10 0 ACAERN CN1Cc2cccc(C(N)=O)c2C1=O 45394025 167943696 /nfs/dbraw/zinc/94/36/96/167943696.db2.gz QOVRDWMLHZBTCW-UHFFFAOYSA-N 0 0 190.202 0.371 10 0 ACAERN CN1Cc2cccn2C(=O)N1 95630379 167944196 /nfs/dbraw/zinc/94/41/96/167944196.db2.gz ULRTWYDVMTYDFJ-UHFFFAOYSA-N 0 0 151.169 0.406 10 0 ACAERN CN1Cc2ncnc(N)c2C1 82408394 167944378 /nfs/dbraw/zinc/94/43/78/167944378.db2.gz PVRLCWOARFDLRN-UHFFFAOYSA-N 0 0 150.185 0.004 10 0 ACAERN CN1Cc2cccc3ncc(n23)C1=O 39115228 167944869 /nfs/dbraw/zinc/94/48/69/167944869.db2.gz SIRYDFAPDVVJDE-UHFFFAOYSA-N 0 0 187.202 0.920 10 0 ACAERN CN1C[C@](C)(CO)N(Cl)C1=O 69061686 167945464 /nfs/dbraw/zinc/94/54/64/167945464.db2.gz ZKUKLPIJLOJPOO-ZCFIWIBFSA-N 0 0 178.619 0.259 10 0 ACAERN CN1NC(=O)C[C@H]1C(F)(F)F 38433978 167945886 /nfs/dbraw/zinc/94/58/86/167945886.db2.gz SMTSBECFEHOPHZ-VKHMYHEASA-N 0 0 168.118 0.284 10 0 ACAERN CN1O[C@H]1c1ccccn1 39051083 167946827 /nfs/dbraw/zinc/94/68/27/167946827.db2.gz KXQVVYCKAWKJAA-JAVCKPHESA-N 0 0 136.154 0.957 10 0 ACAERN CN1N=C(N)Nc2ccccc2C1=O 40154441 167947260 /nfs/dbraw/zinc/94/72/60/167947260.db2.gz BZGXRBOETVLDQP-UHFFFAOYSA-N 0 0 190.206 0.223 10 0 ACAERN CN1C=C2C=CCN2C(Cl)=N1 72232781 167947444 /nfs/dbraw/zinc/94/74/44/167947444.db2.gz VLJJCLKUEAPPME-UHFFFAOYSA-N 0 0 169.615 0.627 10 0 ACAERN CN=c1oc(C)c(C(=O)OC)s1 255968021 167947977 /nfs/dbraw/zinc/94/79/77/167947977.db2.gz CUWOIQDCGJTICJ-UHFFFAOYSA-N 0 0 187.220 0.967 10 0 ACAERN CNC(=O)C(=O)N1CC(C)=C[C@H](C)C1 334220105 167949278 /nfs/dbraw/zinc/94/92/78/167949278.db2.gz GIKNDNMBMJRHJZ-ZETCQYMHSA-N 0 0 196.250 0.157 10 0 ACAERN CNC(=O)C(=O)c1ccc(F)c(F)c1 49811940 167949284 /nfs/dbraw/zinc/94/92/84/167949284.db2.gz GXDLDQOMKKXMCY-UHFFFAOYSA-N 0 0 199.156 0.894 10 0 ACAERN CNC(=O)/C=C\c1cccnc1 36458772 167949333 /nfs/dbraw/zinc/94/93/33/167949333.db2.gz CXOAPSYOCCQYOH-PLNGDYQASA-N 0 0 162.192 0.841 10 0 ACAERN CNC(=O)C(=O)c1ccc(OC)cc1 14504224 167949359 /nfs/dbraw/zinc/94/93/59/167949359.db2.gz LFRNOQWLRGQVQN-UHFFFAOYSA-N 0 0 193.202 0.624 10 0 ACAERN CNC(=O)C=C(NC)c1ccccc1 102163051 167949865 /nfs/dbraw/zinc/94/98/65/167949865.db2.gz XZWWLPCEKXAQOW-CSKARUKUSA-N 0 0 190.246 0.993 10 0 ACAERN CNC(=O)C(=O)N[C@@H]1CC12CCCC2 334248239 167950082 /nfs/dbraw/zinc/95/00/82/167950082.db2.gz WZZOQFZWZJNVQY-SSDOTTSWSA-N 0 0 196.250 0.181 10 0 ACAERN CNC(=O)C1(C(N)=S)CCCC1 44767621 167950169 /nfs/dbraw/zinc/95/01/69/167950169.db2.gz AGDIIXOVAIEBEM-UHFFFAOYSA-N 0 0 186.280 0.579 10 0 ACAERN CNC(=O)CC(=O)N1CC[C@@H](C)[C@H]1C 335800197 167950519 /nfs/dbraw/zinc/95/05/19/167950519.db2.gz LZHFDNWDUMXJOP-HTQZYQBOSA-N 0 0 198.266 0.379 10 0 ACAERN CNC(=O)CC(=O)N1CC[C@@H](C)[C@@H]1C 335800199 167950755 /nfs/dbraw/zinc/95/07/55/167950755.db2.gz LZHFDNWDUMXJOP-SFYZADRCSA-N 0 0 198.266 0.379 10 0 ACAERN CNC(=O)CC(=O)N[C@@H]1CC[C@H](C)C1 335712032 167950778 /nfs/dbraw/zinc/95/07/78/167950778.db2.gz VSNOUUMAGXGQRQ-JGVFFNPUSA-N 0 0 198.266 0.427 10 0 ACAERN CNC(=O)CC(=O)N1CC=C(C)CC1 335744452 167950824 /nfs/dbraw/zinc/95/08/24/167950824.db2.gz WDYRKZXYFKWEJV-UHFFFAOYSA-N 0 0 196.250 0.301 10 0 ACAERN CNC(=O)CC(=O)NC1(C)CCCC1 335681146 167950975 /nfs/dbraw/zinc/95/09/75/167950975.db2.gz IXNYMTUOIWISGP-UHFFFAOYSA-N 0 0 198.266 0.571 10 0 ACAERN CNC(=O)CCNc1cccnn1 52831322 167951147 /nfs/dbraw/zinc/95/11/47/167951147.db2.gz FLBKPJVCEQHNTG-UHFFFAOYSA-N 0 0 180.211 0.025 10 0 ACAERN CNC(=O)CC(=O)N1CCC=C(C)C1 336543456 167951530 /nfs/dbraw/zinc/95/15/30/167951530.db2.gz UFACBIMVHXMORY-UHFFFAOYSA-N 0 0 196.250 0.301 10 0 ACAERN CNC(=O)CC(=O)N[C@@H]1CCC1(C)C 335965465 167951547 /nfs/dbraw/zinc/95/15/47/167951547.db2.gz PDMISVBAMFUJKI-SSDOTTSWSA-N 0 0 198.266 0.427 10 0 ACAERN CNC(=O)CC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 335095835 167951615 /nfs/dbraw/zinc/95/16/15/167951615.db2.gz GZPKECFKPHBALF-RNLVFQAGSA-N 0 0 196.250 0.037 10 0 ACAERN CNC(=O)CC(=O)N1[C@@H](C)C[C@H]1C 306924069 167951617 /nfs/dbraw/zinc/95/16/17/167951617.db2.gz IAMCDPKCCZVHNF-KNVOCYPGSA-N 0 0 184.239 0.132 10 0 ACAERN CNC(=O)CN(C)c1ccccc1N 37270785 167952352 /nfs/dbraw/zinc/95/23/52/167952352.db2.gz ODEUKZIXLOFGMX-UHFFFAOYSA-N 0 0 193.250 0.451 10 0 ACAERN CNC(=O)CCc1ccoc1 306371411 167952654 /nfs/dbraw/zinc/95/26/54/167952654.db2.gz DZBRVOIOTKMMPX-UHFFFAOYSA-N 0 0 153.181 0.958 10 0 ACAERN CNC(=O)CN(C)c1cccc(N)c1 37270759 167953249 /nfs/dbraw/zinc/95/32/49/167953249.db2.gz RQOTWQOYWZSKPI-UHFFFAOYSA-N 0 0 193.250 0.451 10 0 ACAERN CNC(=O)CN(C)c1ccccc1 32156142 167953411 /nfs/dbraw/zinc/95/34/11/167953411.db2.gz BXONFOAEJWSOJO-UHFFFAOYSA-N 0 0 178.235 0.869 10 0 ACAERN CNC(=O)CN(C)c1ccc(C=O)o1 50544143 167954073 /nfs/dbraw/zinc/95/40/73/167954073.db2.gz FSGFWMBMOYVIJA-UHFFFAOYSA-N 0 0 196.206 0.274 10 0 ACAERN CNC(=O)CNc1cc(N)cc(F)c1 37667955 167957468 /nfs/dbraw/zinc/95/74/68/167957468.db2.gz GXWRZBBQPNCQIG-UHFFFAOYSA-N 0 0 197.213 0.566 10 0 ACAERN CNC(=O)CNc1ccc(OC)cc1 20056143 167957618 /nfs/dbraw/zinc/95/76/18/167957618.db2.gz SNNPXHFYMPIWAT-UHFFFAOYSA-N 0 0 194.234 0.853 10 0 ACAERN CNC(=O)CNc1nc(C)cs1 37208218 167957805 /nfs/dbraw/zinc/95/78/05/167957805.db2.gz ZUTRMZSOLWKQAI-UHFFFAOYSA-N 0 0 185.252 0.609 10 0 ACAERN CNC(=O)CNc1ccc(C)c(N)c1 61701168 167957846 /nfs/dbraw/zinc/95/78/46/167957846.db2.gz IXJMDPLAVPBGAP-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN CNC(=O)C[C@@H]1CCCCNC1=O 307528208 167957883 /nfs/dbraw/zinc/95/78/83/167957883.db2.gz SWBYOFPJMWIFKZ-ZETCQYMHSA-N 0 0 184.239 0.039 10 0 ACAERN CNC(=O)CNc1ccc(C)cc1N 37224879 167958258 /nfs/dbraw/zinc/95/82/58/167958258.db2.gz HQTBQYAWCDBMQI-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN CNC(=O)CNc1nc(C)cc(C)n1 35206303 167958421 /nfs/dbraw/zinc/95/84/21/167958421.db2.gz QCONPABUPNKKMK-UHFFFAOYSA-N 0 0 194.238 0.251 10 0 ACAERN CNC(=O)CNc1cccc(F)c1N 37419585 167958454 /nfs/dbraw/zinc/95/84/54/167958454.db2.gz NPLMTTMDCQIKHT-UHFFFAOYSA-N 0 0 197.213 0.566 10 0 ACAERN CNC(=O)CNc1ccc(Cl)cn1 37225004 167958534 /nfs/dbraw/zinc/95/85/34/167958534.db2.gz ZPNQOIDEJIJEFE-UHFFFAOYSA-N 0 0 199.641 0.893 10 0 ACAERN CNC(=O)CNc1ccc(F)cc1 20051950 167958601 /nfs/dbraw/zinc/95/86/01/167958601.db2.gz XBWVFWLWWTXXER-UHFFFAOYSA-N 0 0 182.198 0.984 10 0 ACAERN CNC(=O)COc1cccc(NC)c1 62796783 167958612 /nfs/dbraw/zinc/95/86/12/167958612.db2.gz MOEVCPKEFVAWED-UHFFFAOYSA-N 0 0 194.234 0.853 10 0 ACAERN CNC(=O)C[C@@H](C)n1cccn1 335493576 167958650 /nfs/dbraw/zinc/95/86/50/167958650.db2.gz AGWBCYSAKZDNNX-SSDOTTSWSA-N 0 0 167.212 0.580 10 0 ACAERN CNC(=O)COc1ccc(C)cc1N 41045831 167958706 /nfs/dbraw/zinc/95/87/06/167958706.db2.gz XPHZHVJTFQAIHM-UHFFFAOYSA-N 0 0 194.234 0.702 10 0 ACAERN CNC(=O)CNc1ccc(N)cc1C 37224880 167958800 /nfs/dbraw/zinc/95/88/00/167958800.db2.gz AWPDQWQNTPHURK-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN CNC(=O)CNc1ccc(F)cn1 41045355 167958955 /nfs/dbraw/zinc/95/89/55/167958955.db2.gz NNRDRSWQFBITDS-UHFFFAOYSA-N 0 0 183.186 0.379 10 0 ACAERN CNC(=O)CNc1cccc(N)c1C 62724619 167958972 /nfs/dbraw/zinc/95/89/72/167958972.db2.gz XVQKYBAIBLLONL-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN CNC(=O)Cc1ccccc1OC 5510426 167959385 /nfs/dbraw/zinc/95/93/85/167959385.db2.gz CRKOSGNZDZJPJU-UHFFFAOYSA-N 0 0 179.219 0.984 10 0 ACAERN CNC(=O)N(C)C1CCC1 114940952 167959392 /nfs/dbraw/zinc/95/93/92/167959392.db2.gz GVBWYKNHPJBOPG-UHFFFAOYSA-N 0 0 142.202 0.810 10 0 ACAERN CNC(=O)N1CCC12CCC2 83881852 167959551 /nfs/dbraw/zinc/95/95/51/167959551.db2.gz MYIKIGDDLDQUFC-UHFFFAOYSA-N 0 0 154.213 0.954 10 0 ACAERN CNC(=O)Cc1ccc(OC)c(N)c1 75596474 167959812 /nfs/dbraw/zinc/95/98/12/167959812.db2.gz QSTZSSVBCQBMNX-UHFFFAOYSA-N 0 0 194.234 0.566 10 0 ACAERN CNC(=O)Cn1cccc1 35651148 167959880 /nfs/dbraw/zinc/95/98/80/167959880.db2.gz KABLNBZXCQPVMP-UHFFFAOYSA-N 0 0 138.170 0.234 10 0 ACAERN CNC(=O)Cc1ccc2c(c1)CCO2 336337267 167960102 /nfs/dbraw/zinc/96/01/02/167960102.db2.gz AWUUSGUMVBAXMH-UHFFFAOYSA-N 0 0 191.230 0.910 10 0 ACAERN CNC(=O)N(C)Cl 34305073 167960177 /nfs/dbraw/zinc/96/01/77/167960177.db2.gz UAMGUYULXJAJSC-UHFFFAOYSA-N 0 0 122.555 0.411 10 0 ACAERN CNC(=O)Cn1nc(C)c(C=O)c1C 36868010 167960594 /nfs/dbraw/zinc/96/05/94/167960594.db2.gz MAULXHSVTISOHX-UHFFFAOYSA-N 0 0 195.222 0.058 10 0 ACAERN CNC(=O)Cc1cc(OC)ccn1 306428686 167960641 /nfs/dbraw/zinc/96/06/41/167960641.db2.gz NFYYEJKWPPLTCS-UHFFFAOYSA-N 0 0 180.207 0.379 10 0 ACAERN CNC(=O)N(C)C(=O)C1CC1 39065027 167960718 /nfs/dbraw/zinc/96/07/18/167960718.db2.gz LLOLZXXDRKWZOD-UHFFFAOYSA-N 0 0 156.185 0.194 10 0 ACAERN CNC(=O)N(C)c1ccccn1 38880405 167960819 /nfs/dbraw/zinc/96/08/19/167960819.db2.gz SJNVJAACPYECOO-UHFFFAOYSA-N 0 0 165.196 0.857 10 0 ACAERN CNC(=O)N1CC(C)(CCOC)C1 308221874 167960851 /nfs/dbraw/zinc/96/08/51/167960851.db2.gz CVWPTMPQIBFTQW-UHFFFAOYSA-N 0 0 186.255 0.684 10 0 ACAERN CNC(=O)C[C@](C)(O)C1CC1 306436151 167960854 /nfs/dbraw/zinc/96/08/54/167960854.db2.gz CHPFAAUYMCPNLK-QMMMGPOBSA-N 0 0 157.213 0.284 10 0 ACAERN CNC(=O)N1C[C@H](C)O[C@@H](C)C1 1623570 167962052 /nfs/dbraw/zinc/96/20/52/167962052.db2.gz BEFALHNYYUVRQU-BQBZGAKWSA-N 0 0 172.228 0.435 10 0 ACAERN CNC(=O)N1C[C@H](C)[C@@H]1C 334557172 167962158 /nfs/dbraw/zinc/96/21/58/167962158.db2.gz LJXOHEZWXHWMGC-WDSKDSINSA-N 0 0 142.202 0.666 10 0 ACAERN CNC(=O)N1CCOC[C@@H]1C1CCC1 335482469 167962612 /nfs/dbraw/zinc/96/26/12/167962612.db2.gz TUNYPUXIUFLVLD-SECBINFHSA-N 0 0 198.266 0.827 10 0 ACAERN CNC(=O)N1C[C@@H]2CC[C@H](C1)O2 128607279 167962657 /nfs/dbraw/zinc/96/26/57/167962657.db2.gz DAPGOGPXBYLIRQ-KNVOCYPGSA-N 0 0 170.212 0.189 10 0 ACAERN CNC(=O)N1C[C@@H](C)[C@@H](C)C1 127614257 167962711 /nfs/dbraw/zinc/96/27/11/167962711.db2.gz HOSWCHNHPMAGDG-KNVOCYPGSA-N 0 0 156.229 0.914 10 0 ACAERN CNC(=O)N1C[C@@H](C)O[C@H](C)C1 1623569 167962828 /nfs/dbraw/zinc/96/28/28/167962828.db2.gz BEFALHNYYUVRQU-RNFRBKRXSA-N 0 0 172.228 0.435 10 0 ACAERN CNC(=O)N1C[C@H]2CCC[C@@H]21 307368947 167962958 /nfs/dbraw/zinc/96/29/58/167962958.db2.gz NPFGFDZEDHIWGN-RQJHMYQMSA-N 0 0 154.213 0.810 10 0 ACAERN CNC(=O)N1CCSC[C@H]1C 125301833 167962997 /nfs/dbraw/zinc/96/29/97/167962997.db2.gz CRBXEBJJIUGPOR-ZCFIWIBFSA-N 0 0 174.269 0.763 10 0 ACAERN CNC(=O)N1[C@@H](C)C[C@H]1C 307724674 167963109 /nfs/dbraw/zinc/96/31/09/167963109.db2.gz ZCVCAUXABJHPER-OLQVQODUSA-N 0 0 142.202 0.809 10 0 ACAERN CNC(=O)N1N2CCC[C@]21Cl 196554864 167963117 /nfs/dbraw/zinc/96/31/17/167963117.db2.gz DDQMWVBJFVWWRA-OUBRSPPYSA-N 0 0 175.619 0.545 10 0 ACAERN CNC(=O)N1N=CC[C@@H]1C 39064068 167963160 /nfs/dbraw/zinc/96/31/60/167963160.db2.gz TXSYCEUZWJFRLC-YFKPBYRVSA-N 0 0 141.174 0.406 10 0 ACAERN CNC(=O)N1CCO[C@H](C2CC2)C1 306226036 167963202 /nfs/dbraw/zinc/96/32/02/167963202.db2.gz VKZUFAGCHMONLW-QMMMGPOBSA-N 0 0 184.239 0.437 10 0 ACAERN CNC(=O)N[C@@H]1CC[C@@H]1C 306349399 167963806 /nfs/dbraw/zinc/96/38/06/167963806.db2.gz LXTUBLPTLZLVFD-NTSWFWBYSA-N 0 0 142.202 0.714 10 0 ACAERN CNC(=O)NC1(COC)CC1 306149514 167963980 /nfs/dbraw/zinc/96/39/80/167963980.db2.gz AHTFEZONJWSABJ-UHFFFAOYSA-N 0 0 158.201 0.094 10 0 ACAERN CNC(=O)NCCc1cc(C)no1 306337941 167963995 /nfs/dbraw/zinc/96/39/95/167963995.db2.gz IEVBPTFSJZOCTN-UHFFFAOYSA-N 0 0 183.211 0.455 10 0 ACAERN CNC(=O)N[C@@H]1CO[C@H](C)C1 335433285 167964200 /nfs/dbraw/zinc/96/42/00/167964200.db2.gz HKNAUXMRNMPWBB-RITPCOANSA-N 0 0 158.201 0.093 10 0 ACAERN CNC(=O)NCc1ncccc1O 307412343 167964216 /nfs/dbraw/zinc/96/42/16/167964216.db2.gz QVRNTLXCQFSGES-UHFFFAOYSA-N 0 0 181.195 0.216 10 0 ACAERN CNC(=O)N[C@@H]1CC12CC2 335041997 167964490 /nfs/dbraw/zinc/96/44/90/167964490.db2.gz HMHZCIIZPYRWPW-RXMQYKEDSA-N 0 0 140.186 0.468 10 0 ACAERN CNC(=O)NC[C@H]1CC12CC2 334596332 167964599 /nfs/dbraw/zinc/96/45/99/167964599.db2.gz GNKXACJLELJJIJ-ZCFIWIBFSA-N 0 0 154.213 0.716 10 0 ACAERN CNC(=O)NCc1cccc(OC)n1 334177924 167964657 /nfs/dbraw/zinc/96/46/57/167964657.db2.gz CQCRVYXURWWKBQ-UHFFFAOYSA-N 0 0 195.222 0.519 10 0 ACAERN CNC(=O)NCC1(C)CC1 223664361 167964710 /nfs/dbraw/zinc/96/47/10/167964710.db2.gz FRSAQMPAVRYAOR-UHFFFAOYSA-N 0 0 142.202 0.716 10 0 ACAERN CNC(=O)NC[C@@H]1C[C@H]1C1CC1 307063855 167964724 /nfs/dbraw/zinc/96/47/24/167964724.db2.gz PYDCCIAFONKMBE-YUMQZZPRSA-N 0 0 168.240 0.962 10 0 ACAERN CNC(=O)NCCc1ncccc1C 334609606 167965051 /nfs/dbraw/zinc/96/50/51/167965051.db2.gz SJEGHLZVIQXWSJ-UHFFFAOYSA-N 0 0 193.250 0.862 10 0 ACAERN CNC(=O)Nc1ccnn1C 122137035 167966005 /nfs/dbraw/zinc/96/60/05/167966005.db2.gz ABTSKVMUBIBOIE-UHFFFAOYSA-N 0 0 154.173 0.171 10 0 ACAERN CNC(=O)N[C@H]1CCOC1(C)C 306411419 167966467 /nfs/dbraw/zinc/96/64/67/167966467.db2.gz VQXRJDUEMNSRLG-LURJTMIESA-N 0 0 172.228 0.483 10 0 ACAERN CNC(=O)[C@@H](C)c1c(C)nn(C)c1C 335325604 167966987 /nfs/dbraw/zinc/96/69/87/167966987.db2.gz DLOXILPXYCXYSX-LURJTMIESA-N 0 0 195.266 0.886 10 0 ACAERN CNC(=O)[C@@H](C)Nc1nc(C)cs1 42571692 167967223 /nfs/dbraw/zinc/96/72/23/167967223.db2.gz ALPGFWRWQQHPQD-ZCFIWIBFSA-N 0 0 199.279 0.998 10 0 ACAERN CNC(=O)[C@@H](C)Oc1cccnc1N 34957946 167967501 /nfs/dbraw/zinc/96/75/01/167967501.db2.gz ZWWDOVVLYWVMDL-ZCFIWIBFSA-N 0 0 195.222 0.177 10 0 ACAERN CNC(=O)[C@@H](C)Nc1cccnn1 52831105 167967583 /nfs/dbraw/zinc/96/75/83/167967583.db2.gz LXTGPWKJADNBAC-ZCFIWIBFSA-N 0 0 180.211 0.023 10 0 ACAERN CNC(=O)[C@@H](C(C)C)N1CCCC1=O 335325610 167967631 /nfs/dbraw/zinc/96/76/31/167967631.db2.gz FAZPAKRZMWEQRA-SECBINFHSA-N 0 0 198.266 0.379 10 0 ACAERN CNC(=O)[C@@H](C)Oc1cccc(O)c1 36896879 167967665 /nfs/dbraw/zinc/96/76/65/167967665.db2.gz ZHEWQWQPGZMFAR-SSDOTTSWSA-N 0 0 195.218 0.906 10 0 ACAERN CNC(=O)[C@@H](C)N[C@H](C)c1cc[nH]n1 42562143 167967924 /nfs/dbraw/zinc/96/79/24/167967924.db2.gz NAPNYBDWUQIKLE-RNFRBKRXSA-N 0 0 196.254 0.195 10 0 ACAERN CNC(=O)[C@@H](C)c1cccnc1 306633476 167968023 /nfs/dbraw/zinc/96/80/23/167968023.db2.gz RMBJKEQOLURZIY-ZETCQYMHSA-N 0 0 164.208 0.931 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ncccc1N 44386223 167968036 /nfs/dbraw/zinc/96/80/36/167968036.db2.gz AKUUXFBLQKQPPI-ZCFIWIBFSA-N 0 0 194.238 0.210 10 0 ACAERN CNC(=O)[C@@H](C)n1cccn1 41367183 167968137 /nfs/dbraw/zinc/96/81/37/167968137.db2.gz ASAUUQPJXJKYKL-ZCFIWIBFSA-N 0 0 153.185 0.190 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ncccc1F 54700759 167968377 /nfs/dbraw/zinc/96/83/77/167968377.db2.gz NXQSLXBIIPEJQC-ZCFIWIBFSA-N 0 0 197.213 0.767 10 0 ACAERN CNC(=O)[C@@H](C)NCC(F)(F)F 34937951 167968504 /nfs/dbraw/zinc/96/85/04/167968504.db2.gz GLJYXAXLIBBEHQ-SCSAIBSYSA-N 0 0 184.161 0.273 10 0 ACAERN CNC(=O)[C@@H](C)Oc1ccc(O)cc1 36896661 167968538 /nfs/dbraw/zinc/96/85/38/167968538.db2.gz YPJDNRFJXNWZBU-SSDOTTSWSA-N 0 0 195.218 0.906 10 0 ACAERN CNC(=O)[C@@H](C)Oc1ccccc1N 37985353 167968593 /nfs/dbraw/zinc/96/85/93/167968593.db2.gz KCQSZNDOLBVBKR-SSDOTTSWSA-N 0 0 194.234 0.782 10 0 ACAERN CNC(=O)[C@@H](C)n1cc[nH]c1=S 42572135 167968598 /nfs/dbraw/zinc/96/85/98/167968598.db2.gz WXZXHZCBYOVIIT-RXMQYKEDSA-N 0 0 185.252 0.853 10 0 ACAERN CNC(=O)[C@@H]1CCCC[C@@H]1CO 49805022 167969775 /nfs/dbraw/zinc/96/97/75/167969775.db2.gz LCFODNACAVSLAV-HTQZYQBOSA-N 0 0 171.240 0.531 10 0 ACAERN CNC(=O)[C@@H](O)c1cccs1 38583155 167969856 /nfs/dbraw/zinc/96/98/56/167969856.db2.gz PZVIIAAGUTVYOY-LURJTMIESA-N 0 0 171.221 0.528 10 0 ACAERN CNC(=O)[C@@]1(C)CCCO1 87230350 167970029 /nfs/dbraw/zinc/97/00/29/167970029.db2.gz TXEPZWKCGXYYNG-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN CNC(=O)[C@@H]1CCCC[C@H]1CO 49805024 167970437 /nfs/dbraw/zinc/97/04/37/167970437.db2.gz LCFODNACAVSLAV-JGVFFNPUSA-N 0 0 171.240 0.531 10 0 ACAERN CNC(=O)[C@@H](O)c1cc(C)[nH]c1C 77269538 167970957 /nfs/dbraw/zinc/97/09/57/167970957.db2.gz DEAXEHYVJCXWTJ-QMMMGPOBSA-N 0 0 182.223 0.411 10 0 ACAERN CNC(=O)[C@H](O)c1cccc(OC)c1 77295706 167971297 /nfs/dbraw/zinc/97/12/97/167971297.db2.gz DEHFWTPXMXMSKC-SECBINFHSA-N 0 0 195.218 0.475 10 0 ACAERN CNC(=O)[C@H](C)Nc1cccnn1 52831103 167971311 /nfs/dbraw/zinc/97/13/11/167971311.db2.gz LXTGPWKJADNBAC-LURJTMIESA-N 0 0 180.211 0.023 10 0 ACAERN CNC(=O)[C@H](C)Oc1cccnc1 162408099 167971798 /nfs/dbraw/zinc/97/17/98/167971798.db2.gz HZAJQHNJWIYPHJ-ZETCQYMHSA-N 0 0 180.207 0.595 10 0 ACAERN CNC(=O)[C@H](C)NCc1cncs1 54788334 167972303 /nfs/dbraw/zinc/97/23/03/167972303.db2.gz YQJBVTVOPRMEQI-LURJTMIESA-N 0 0 199.279 0.367 10 0 ACAERN CNC(=O)[C@H](O)c1ccccc1F 77270456 167972444 /nfs/dbraw/zinc/97/24/44/167972444.db2.gz SUWBTXSOECCRJL-MRVPVSSYSA-N 0 0 183.182 0.605 10 0 ACAERN CNC(=O)[C@H](O)CC(C)C 77260524 167972721 /nfs/dbraw/zinc/97/27/21/167972721.db2.gz HVMIBGHNZSBJFH-ZCFIWIBFSA-N 0 0 145.202 0.139 10 0 ACAERN CNC(=O)[C@H]1CCCC[C@@H]1CO 49805023 167973407 /nfs/dbraw/zinc/97/34/07/167973407.db2.gz LCFODNACAVSLAV-SFYZADRCSA-N 0 0 171.240 0.531 10 0 ACAERN CNC(=O)c1cc(N)c(C)s1 40292339 167973413 /nfs/dbraw/zinc/97/34/13/167973413.db2.gz GTYLVUBQFHYEFB-UHFFFAOYSA-N 0 0 170.237 0.998 10 0 ACAERN CNC(=O)[C@H]1CSC(=O)C1 39065377 167973463 /nfs/dbraw/zinc/97/34/63/167973463.db2.gz LPFQOXTUZIFESU-SCSAIBSYSA-N 0 0 159.210 0.012 10 0 ACAERN CNC(=O)[C@H]1CCCC[C@H]1CO 49805025 167973468 /nfs/dbraw/zinc/97/34/68/167973468.db2.gz LCFODNACAVSLAV-YUMQZZPRSA-N 0 0 171.240 0.531 10 0 ACAERN CNC(=O)c1cc(C)sc1N 104423130 167973498 /nfs/dbraw/zinc/97/34/98/167973498.db2.gz CVKSDNMDLVXRCB-UHFFFAOYSA-N 0 0 170.237 0.998 10 0 ACAERN CNC(=O)c1c(N)cccc1OC 39193688 167973668 /nfs/dbraw/zinc/97/36/68/167973668.db2.gz KWFJVECPPJGXQJ-UHFFFAOYSA-N 0 0 180.207 0.637 10 0 ACAERN CNC(=O)c1cc(N)ccc1O 95712126 167974060 /nfs/dbraw/zinc/97/40/60/167974060.db2.gz TZEPFEDEUUHBDU-UHFFFAOYSA-N 0 0 166.180 0.334 10 0 ACAERN CNC(=O)c1cc(C)nc(C)n1 306148237 167974210 /nfs/dbraw/zinc/97/42/10/167974210.db2.gz BWDHHLAPBQWMMU-UHFFFAOYSA-N 0 0 165.196 0.453 10 0 ACAERN CNC(=O)c1cc(N)c(F)cc1F 40292338 167974293 /nfs/dbraw/zinc/97/42/93/167974293.db2.gz YYPDETPSKQJSOB-UHFFFAOYSA-N 0 0 186.161 0.907 10 0 ACAERN CNC(=O)c1cc(C)cc(=O)[nH]1 307587426 167974338 /nfs/dbraw/zinc/97/43/38/167974338.db2.gz TXXNDYDTFLZMNP-UHFFFAOYSA-N 0 0 166.180 0.455 10 0 ACAERN CNC(=O)c1c[nH]c(C(=O)OC)c1 306191218 167974852 /nfs/dbraw/zinc/97/48/52/167974852.db2.gz XTUFMZQPKDBVPW-UHFFFAOYSA-N 0 0 182.179 0.161 10 0 ACAERN CNC(=O)c1cc(F)c(F)cc1N 50016169 167974957 /nfs/dbraw/zinc/97/49/57/167974957.db2.gz KQTGLOITUZJIRX-UHFFFAOYSA-N 0 0 186.161 0.907 10 0 ACAERN CNC(=O)c1cc(C)ccn1 34120231 167974965 /nfs/dbraw/zinc/97/49/65/167974965.db2.gz LNAOJSQCXWZLNQ-UHFFFAOYSA-N 0 0 150.181 0.750 10 0 ACAERN CNC(=O)c1cc(N)cs1 96190831 167975240 /nfs/dbraw/zinc/97/52/40/167975240.db2.gz KTGHXRUFKMUDFV-UHFFFAOYSA-N 0 0 156.210 0.690 10 0 ACAERN CNC(=O)c1cccc2[nH][nH]c(=O)c12 89196214 167975313 /nfs/dbraw/zinc/97/53/13/167975313.db2.gz OAJLBYDOGQKFIS-UHFFFAOYSA-N 0 0 191.190 0.628 10 0 ACAERN CNC(=O)c1cccc(O)c1N(C)C 95719668 167975337 /nfs/dbraw/zinc/97/53/37/167975337.db2.gz NIPVPWLLQFWGEQ-UHFFFAOYSA-N 0 0 194.234 0.818 10 0 ACAERN CNC(=O)c1cc2c([nH]c1=O)CCC2 72446518 167975502 /nfs/dbraw/zinc/97/55/02/167975502.db2.gz GDAXAYUUACEDPR-UHFFFAOYSA-N 0 0 192.218 0.223 10 0 ACAERN CNC(=O)c1cccc2ncnn12 306927675 167975873 /nfs/dbraw/zinc/97/58/73/167975873.db2.gz VCWCIFYBKGJOEO-UHFFFAOYSA-N 0 0 176.179 0.089 10 0 ACAERN CNC(=O)c1ccc2nnn(C)c2c1 335999217 167976168 /nfs/dbraw/zinc/97/61/68/167976168.db2.gz BDYPQKCPDVTNLG-UHFFFAOYSA-N 0 0 190.206 0.328 10 0 ACAERN CNC(=O)c1ccc(N)o1 104586226 167976292 /nfs/dbraw/zinc/97/62/92/167976292.db2.gz MVYNWGISCMETCN-UHFFFAOYSA-N 0 0 140.142 0.221 10 0 ACAERN CNC(=O)c1cc(O)ccc1N(C)C 95712224 167976326 /nfs/dbraw/zinc/97/63/26/167976326.db2.gz AGBAIBVZLYXBKF-UHFFFAOYSA-N 0 0 194.234 0.818 10 0 ACAERN CNC(=O)c1ccc(O)cc1NC 95713424 167976423 /nfs/dbraw/zinc/97/64/23/167976423.db2.gz FVRQLYZHFOKVGO-UHFFFAOYSA-N 0 0 180.207 0.794 10 0 ACAERN CNC(=O)c1cc(O)ccc1NC 95723297 167976541 /nfs/dbraw/zinc/97/65/41/167976541.db2.gz BOJOJVPNQMCMQS-UHFFFAOYSA-N 0 0 180.207 0.794 10 0 ACAERN CNC(=O)c1cccc2ncn(C)c12 334305328 167976619 /nfs/dbraw/zinc/97/66/19/167976619.db2.gz CKABCAUORFOAEJ-UHFFFAOYSA-N 0 0 189.218 0.933 10 0 ACAERN CNC(=O)c1cc(OC)ccc1CO 66325741 167976643 /nfs/dbraw/zinc/97/66/43/167976643.db2.gz QMFJQDFATBDNAU-UHFFFAOYSA-N 0 0 195.218 0.547 10 0 ACAERN CNC(=O)c1ccc(NC)c(O)c1 95721005 167976654 /nfs/dbraw/zinc/97/66/54/167976654.db2.gz UDORBHKVNAODSY-UHFFFAOYSA-N 0 0 180.207 0.794 10 0 ACAERN CNC(=O)c1ccc(N2CCC2)nc1 336511405 167976781 /nfs/dbraw/zinc/97/67/81/167976781.db2.gz RCZIRVOWKYEMKZ-UHFFFAOYSA-N 0 0 191.234 0.651 10 0 ACAERN CNC(=O)c1noc(C(F)(F)F)n1 90505281 167977132 /nfs/dbraw/zinc/97/71/32/167977132.db2.gz JUCSNFPQZFPAMQ-UHFFFAOYSA-N 0 0 195.100 0.448 10 0 ACAERN CNC(=O)n1ccc(C)n1 39063814 167977283 /nfs/dbraw/zinc/97/72/83/167977283.db2.gz FNDHDVZWFWTSIV-UHFFFAOYSA-N 0 0 139.158 0.379 10 0 ACAERN CNC(=O)n1ccc(NC(C)=O)n1 39128663 167977307 /nfs/dbraw/zinc/97/73/07/167977307.db2.gz RXJZOTYTKIPSDH-UHFFFAOYSA-N 0 0 182.183 0.029 10 0 ACAERN CNC(=O)c1cnnc(C)c1 306267962 167977320 /nfs/dbraw/zinc/97/73/20/167977320.db2.gz QVVBOMXKMOVLDI-UHFFFAOYSA-N 0 0 151.169 0.145 10 0 ACAERN CNC(=O)c1cnn(CCF)c1 307171224 167977385 /nfs/dbraw/zinc/97/73/85/167977385.db2.gz GVBFKJNKRKXOJM-UHFFFAOYSA-N 0 0 171.175 0.212 10 0 ACAERN CNC(=O)c1ccncc1OC1CC1 95723053 167977412 /nfs/dbraw/zinc/97/74/12/167977412.db2.gz NVNPRASHCZZRCS-UHFFFAOYSA-N 0 0 192.218 0.982 10 0 ACAERN CNC(=S)N(C)N=O 5412909 167977436 /nfs/dbraw/zinc/97/74/36/167977436.db2.gz IUCMUVKUUCOJLI-UHFFFAOYSA-N 0 0 133.176 0.104 10 0 ACAERN CNC(=O)c1cncc(OC2CC2)c1 95721200 167977440 /nfs/dbraw/zinc/97/74/40/167977440.db2.gz ZOBPRMIXLQJNBP-UHFFFAOYSA-N 0 0 192.218 0.982 10 0 ACAERN CNC(=O)c1nccn1C(C)(C)C 75852507 167977602 /nfs/dbraw/zinc/97/76/02/167977602.db2.gz WMHDPUXLEVJHMT-UHFFFAOYSA-N 0 0 181.239 0.998 10 0 ACAERN CNC(=O)c1ccno1 82435422 167977687 /nfs/dbraw/zinc/97/76/87/167977687.db2.gz UUJBPMYKFLZSDN-UHFFFAOYSA-N 0 0 126.115 0.034 10 0 ACAERN CNC(=O)c1nc2c(s1)CCC2 335664079 167977759 /nfs/dbraw/zinc/97/77/59/167977759.db2.gz SKQGJEVWPOUFMB-UHFFFAOYSA-N 0 0 182.248 0.991 10 0 ACAERN CNC(=S)CCn1ncccc1=O 28109230 167977779 /nfs/dbraw/zinc/97/77/79/167977779.db2.gz QCLXLXMCTSDSJI-UHFFFAOYSA-N 0 0 197.263 0.180 10 0 ACAERN CNC(=O)c1cnc2n[nH]c(C)c2c1 336328139 167977945 /nfs/dbraw/zinc/97/79/45/167977945.db2.gz BBULMJLHEVCTNQ-UHFFFAOYSA-N 0 0 190.206 0.626 10 0 ACAERN CNC(=O)c1nc(C)c[nH]1 39063776 167978008 /nfs/dbraw/zinc/97/80/08/167978008.db2.gz HWALYLDILCXNOB-UHFFFAOYSA-N 0 0 139.158 0.078 10 0 ACAERN CNC(=O)c1occ2c1CCOC2 306792334 167978110 /nfs/dbraw/zinc/97/81/10/167978110.db2.gz BGQPOOSACPGCDE-UHFFFAOYSA-N 0 0 181.191 0.712 10 0 ACAERN CNC(=O)c1c[nH]nc1C 70212383 167978119 /nfs/dbraw/zinc/97/81/19/167978119.db2.gz GZXRNQLMDKYANK-UHFFFAOYSA-N 0 0 139.158 0.078 10 0 ACAERN CNC(=O)c1cnc2cnccc2c1 334675479 167978144 /nfs/dbraw/zinc/97/81/44/167978144.db2.gz FLXKVBQZHDVZFL-UHFFFAOYSA-N 0 0 187.202 0.989 10 0 ACAERN CNC(=O)c1noc(C(C)C)n1 90505280 167978154 /nfs/dbraw/zinc/97/81/54/167978154.db2.gz WKDYLZLVDXJKKB-UHFFFAOYSA-N 0 0 169.184 0.553 10 0 ACAERN CNC(=O)c1c[nH]nc1C(C)C 306920360 167978177 /nfs/dbraw/zinc/97/81/77/167978177.db2.gz FXWVQSJGDHIMLU-UHFFFAOYSA-N 0 0 167.212 0.893 10 0 ACAERN CNC(=O)c1ncccc1OC1CC1 95721542 167978226 /nfs/dbraw/zinc/97/82/26/167978226.db2.gz NERJDRUEQRQQJJ-UHFFFAOYSA-N 0 0 192.218 0.982 10 0 ACAERN CNC(=O)C1OC(C)=CC1=O 100213316 167978272 /nfs/dbraw/zinc/97/82/72/167978272.db2.gz WQSUHDLAPBZEEV-UHFFFAOYSA-N 0 0 155.153 0.653 10 0 ACAERN CNC(=O)c1cccnc1NC 39646202 167978318 /nfs/dbraw/zinc/97/83/18/167978318.db2.gz GRNBJWBEPWYYAV-UHFFFAOYSA-N 0 0 165.196 0.483 10 0 ACAERN CNC(=S)N1N=C(C)C[C@@]1(C)O 1513034 167979020 /nfs/dbraw/zinc/97/90/20/167979020.db2.gz IFVMMYNRKZEABK-SSDOTTSWSA-N 0 0 187.268 0.281 10 0 ACAERN C[NH2+]C1(C(=O)[O-])CC=CC1 39083101 167981817 /nfs/dbraw/zinc/98/18/17/167981817.db2.gz PLYJOAYPPHSCCB-UHFFFAOYSA-N 0 0 141.170 0.379 10 0 ACAERN CNC1=NC(=O)CCS1 39212659 167983703 /nfs/dbraw/zinc/98/37/03/167983703.db2.gz XNYMBLZTTMBYFT-UHFFFAOYSA-N 0 0 144.199 0.225 10 0 ACAERN CNCC(=O)OC[C@H]1CCCCO1 48632850 167987627 /nfs/dbraw/zinc/98/76/27/167987627.db2.gz HZZAQPAOPLDXRK-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN CNCC(=O)OC1CCCC1 48632249 167988030 /nfs/dbraw/zinc/98/80/30/167988030.db2.gz JQMRPNILAHMKAE-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN CNCC(=O)OCC(C)C 48634756 167988174 /nfs/dbraw/zinc/98/81/74/167988174.db2.gz URLMXXDHUSYUMT-UHFFFAOYSA-N 0 0 145.202 0.405 10 0 ACAERN CNCC(=O)OCCc1ccco1 77270540 167988177 /nfs/dbraw/zinc/98/81/77/167988177.db2.gz YXSIALVZOLTNRG-UHFFFAOYSA-N 0 0 183.207 0.585 10 0 ACAERN C[NH2+]CCCNc1ccc(C(=O)[O-])o1 50908717 167993540 /nfs/dbraw/zinc/99/35/40/167993540.db2.gz DSBGFQLLHOPKQO-UHFFFAOYSA-N 0 0 198.222 0.999 10 0 ACAERN C[NH2+]CCc1n[n-]c(=S)o1 82522562 168001892 /nfs/dbraw/zinc/00/18/92/168001892.db2.gz SWCWUGSQRMSEHU-UHFFFAOYSA-N 0 0 159.214 0.494 10 0 ACAERN C[NH2+]CCc1nc(C(=O)[O-])cs1 83341149 168001946 /nfs/dbraw/zinc/00/19/46/168001946.db2.gz LLSMGDWOGRIXEW-UHFFFAOYSA-N 0 0 186.236 0.603 10 0 ACAERN Cc1nn(C)c(Cl)c1CNN 135073762 343954297 /nfs/dbraw/zinc/95/42/97/343954297.db2.gz QZNSCKVDYBGKJB-UHFFFAOYSA-N 0 0 174.635 0.345 10 0 ACAERN C[NH2+]C[P@@](C)(=O)[O-] 27837725 168014194 /nfs/dbraw/zinc/01/41/94/168014194.db2.gz NKKBRHFRJZUQDL-UHFFFAOYSA-N 0 0 123.092 0.064 10 0 ACAERN C[NH2+]Cc1cc(C(=O)[O-])no1 16942479 168016150 /nfs/dbraw/zinc/01/61/50/168016150.db2.gz YLWTUVGTHMKNAO-UHFFFAOYSA-N 0 0 156.141 0.092 10 0 ACAERN C[NH2+]Cc1cc(=O)[n-]o1 33852251 168016559 /nfs/dbraw/zinc/01/65/59/168016559.db2.gz APZVGCQAWIFTFI-UHFFFAOYSA-N 0 0 128.131 0.100 10 0 ACAERN C[NH2+]Cc1c(C)[n-]n(C)c1=O 83268741 168016633 /nfs/dbraw/zinc/01/66/33/168016633.db2.gz QTOIJWGAWUJLKO-UHFFFAOYSA-N 0 0 155.201 0.154 10 0 ACAERN C[NH2+]Cc1ccc(O)c(C(=O)[O-])c1 83340529 168018173 /nfs/dbraw/zinc/01/81/73/168018173.db2.gz ZAVVHQVHJLYXMS-UHFFFAOYSA-N 0 0 181.191 0.810 10 0 ACAERN CNCc1csc(NC(C)=O)n1 76784982 168021593 /nfs/dbraw/zinc/02/15/93/168021593.db2.gz OQUMAUXRYAVPCC-UHFFFAOYSA-N 0 0 185.252 0.821 10 0 ACAERN CNCc1nc(C[C@H]2CCCO2)no1 21515173 168021949 /nfs/dbraw/zinc/02/19/49/168021949.db2.gz QBVFFNJIRLBUEC-SSDOTTSWSA-N 0 0 197.238 0.511 10 0 ACAERN CNCc1nc(C)nc(C)n1 82522437 168021984 /nfs/dbraw/zinc/02/19/84/168021984.db2.gz JHKFROZHCBPKFL-UHFFFAOYSA-N 0 0 152.201 0.208 10 0 ACAERN CNCc1nc(C2CC2)n(C)n1 82529039 168022004 /nfs/dbraw/zinc/02/20/04/168022004.db2.gz KTAAKPWYKUOOGV-UHFFFAOYSA-N 0 0 166.228 0.412 10 0 ACAERN CNCc1nc2n(n1)CCCCO2 83274949 168022035 /nfs/dbraw/zinc/02/20/35/168022035.db2.gz PKHZCJGDGCEUKK-UHFFFAOYSA-N 0 0 182.227 0.170 10 0 ACAERN C[NH2+]Cc1[nH]nc(C)c1C(=O)[O-] 82529173 168022128 /nfs/dbraw/zinc/02/21/28/168022128.db2.gz ISRKJZBNUJTIKZ-UHFFFAOYSA-N 0 0 169.184 0.136 10 0 ACAERN CNCc1csnn1 36901784 168022282 /nfs/dbraw/zinc/02/22/82/168022282.db2.gz GNBMKCZXKNMPOM-UHFFFAOYSA-N 0 0 129.188 0.258 10 0 ACAERN CNCc1nc(C[C@@H]2CCCO2)no1 21515171 168022507 /nfs/dbraw/zinc/02/25/07/168022507.db2.gz QBVFFNJIRLBUEC-ZETCQYMHSA-N 0 0 197.238 0.511 10 0 ACAERN CNCc1nc(CC(F)(F)F)no1 42413000 168022761 /nfs/dbraw/zinc/02/27/61/168022761.db2.gz XIMZMNPSYCVDOP-UHFFFAOYSA-N 0 0 195.144 0.894 10 0 ACAERN CNCc1nc(C(C)C)n(C)n1 82529157 168022819 /nfs/dbraw/zinc/02/28/19/168022819.db2.gz YQKOYNXEKNBZCP-UHFFFAOYSA-N 0 0 168.244 0.658 10 0 ACAERN C[NH2+]Cc1nnc(C(F)(F)F)[n-]1 82752579 168023096 /nfs/dbraw/zinc/02/30/96/168023096.db2.gz CDNOMIZPWWIOGC-UHFFFAOYSA-N 0 0 180.133 0.543 10 0 ACAERN CNCc1nc(CSC)no1 54493916 168023127 /nfs/dbraw/zinc/02/31/27/168023127.db2.gz SVTLPAYMKWBJBD-UHFFFAOYSA-N 0 0 173.241 0.652 10 0 ACAERN C[NH2+]Cc1nc(C(=O)[O-])cs1 83340095 168023481 /nfs/dbraw/zinc/02/34/81/168023481.db2.gz LTQDFDLHWMWTCO-UHFFFAOYSA-N 0 0 172.209 0.561 10 0 ACAERN CNCc1nc(Br)no1 82389165 168023603 /nfs/dbraw/zinc/02/36/03/168023603.db2.gz NGWJQIVFIYTBQK-UHFFFAOYSA-N 0 0 192.016 0.552 10 0 ACAERN CNCc1nc(C)co1 82411368 168023690 /nfs/dbraw/zinc/02/36/90/168023690.db2.gz RMQNATXUUVBYOY-UHFFFAOYSA-N 0 0 126.159 0.702 10 0 ACAERN CNCc1ncc(Cl)cn1 95642195 168023961 /nfs/dbraw/zinc/02/39/61/168023961.db2.gz NVXLXHBGNKBBDW-UHFFFAOYSA-N 0 0 157.604 0.849 10 0 ACAERN C[NH2+]Cc1nc(CC(=O)[O-])cs1 49806055 168024235 /nfs/dbraw/zinc/02/42/35/168024235.db2.gz GMZQTIBWDSMVNI-UHFFFAOYSA-N 0 0 186.236 0.490 10 0 ACAERN C[NH2+]Cc1nc(C)c(C(=O)[O-])o1 71494459 168024267 /nfs/dbraw/zinc/02/42/67/168024267.db2.gz PTOVYEQLEZXPCM-UHFFFAOYSA-N 0 0 170.168 0.401 10 0 ACAERN C[NH2+]Cc1nc(C)ncc1[O-] 83268394 168024338 /nfs/dbraw/zinc/02/43/38/168024338.db2.gz KJMKMPAZEIXKOP-UHFFFAOYSA-N 0 0 153.185 0.210 10 0 ACAERN CNCc1nnc(N2CCCC2)o1 82529734 168024437 /nfs/dbraw/zinc/02/44/37/168024437.db2.gz AAZUGMHJLNREND-UHFFFAOYSA-N 0 0 182.227 0.389 10 0 ACAERN CNCc1nnc([C@@H]2CCOC2)o1 50615451 168024519 /nfs/dbraw/zinc/02/45/19/168024519.db2.gz VRFKCTDAQMUXJX-ZCFIWIBFSA-N 0 0 183.211 0.293 10 0 ACAERN CNCc1noc(-c2ccon2)n1 51848831 168024658 /nfs/dbraw/zinc/02/46/58/168024658.db2.gz UADIRDOOXNDOBT-UHFFFAOYSA-N 0 0 180.167 0.444 10 0 ACAERN CNCc1nnc([C@H]2CCOC2)o1 50615452 168024669 /nfs/dbraw/zinc/02/46/69/168024669.db2.gz VRFKCTDAQMUXJX-LURJTMIESA-N 0 0 183.211 0.293 10 0 ACAERN CNCc1nnc([C@@H]2CCCCN2)o1 83342527 168024683 /nfs/dbraw/zinc/02/46/83/168024683.db2.gz NYTBEQKVKTYNKN-ZETCQYMHSA-N 0 0 196.254 0.604 10 0 ACAERN CNCc1noc(-c2ccnn2C)n1 61665740 168024728 /nfs/dbraw/zinc/02/47/28/168024728.db2.gz WRWKPWJPXIEFIM-UHFFFAOYSA-N 0 0 193.210 0.190 10 0 ACAERN CNNCCc1ccc(OC)cc1 19167984 168024816 /nfs/dbraw/zinc/02/48/16/168024816.db2.gz SZOBKWHHPFCEEN-UHFFFAOYSA-N 0 0 180.251 0.962 10 0 ACAERN CNN(C)C(=S)NC(C)C 15783673 168024821 /nfs/dbraw/zinc/02/48/21/168024821.db2.gz POLIRIWDZZXPSV-UHFFFAOYSA-N 0 0 161.274 0.336 10 0 ACAERN CNCc1noc(CC(F)(F)F)n1 51848479 168024828 /nfs/dbraw/zinc/02/48/28/168024828.db2.gz BVSAYXPFARNGST-UHFFFAOYSA-N 0 0 195.144 0.894 10 0 ACAERN CNCc1nnc(N2CCCCC2)o1 82531040 168024862 /nfs/dbraw/zinc/02/48/62/168024862.db2.gz APGPBVUGFOTXBJ-UHFFFAOYSA-N 0 0 196.254 0.779 10 0 ACAERN CNOC(C)(C)C 86864994 168024874 /nfs/dbraw/zinc/02/48/74/168024874.db2.gz QWBNVNKPZBUFBU-UHFFFAOYSA-N 0 0 103.165 0.936 10 0 ACAERN CNN1C(=O)Cc2ccccc21 34184334 168025011 /nfs/dbraw/zinc/02/50/11/168025011.db2.gz QTWVLOXRGDZBLZ-UHFFFAOYSA-N 0 0 162.192 0.710 10 0 ACAERN CNCc1nnc([C@H]2CCCCN2)o1 83342528 168025098 /nfs/dbraw/zinc/02/50/98/168025098.db2.gz NYTBEQKVKTYNKN-SSDOTTSWSA-N 0 0 196.254 0.604 10 0 ACAERN CNCc1nnc([C@H]2C[C@@H]2C)o1 50615380 168025146 /nfs/dbraw/zinc/02/51/46/168025146.db2.gz SDFXLKAQTBLVFE-WDSKDSINSA-N 0 0 167.212 0.912 10 0 ACAERN CNCc1nnc([C@@H]2C[C@@H]2C)o1 50615382 168025153 /nfs/dbraw/zinc/02/51/53/168025153.db2.gz SDFXLKAQTBLVFE-NTSWFWBYSA-N 0 0 167.212 0.912 10 0 ACAERN CNCc1nsnc1C 26466397 168025203 /nfs/dbraw/zinc/02/52/03/168025203.db2.gz LPMCRSGMNMZTHD-UHFFFAOYSA-N 0 0 143.215 0.566 10 0 ACAERN CNCc1nnc([C@@H]2CCCO2)o1 50615480 168025245 /nfs/dbraw/zinc/02/52/45/168025245.db2.gz ULYXZRNQULUXAZ-LURJTMIESA-N 0 0 183.211 0.641 10 0 ACAERN CNCc1nnc(C(F)F)o1 50615438 168025250 /nfs/dbraw/zinc/02/52/50/168025250.db2.gz VXUJMYOGWSXGJB-UHFFFAOYSA-N 0 0 163.127 0.727 10 0 ACAERN CNCc1noc([C@H]2CCCO2)n1 51848596 168025260 /nfs/dbraw/zinc/02/52/60/168025260.db2.gz WSALCFKOUYSJKU-ZCFIWIBFSA-N 0 0 183.211 0.641 10 0 ACAERN CNCc1noc(-c2cnn(C)c2)n1 51848450 168025265 /nfs/dbraw/zinc/02/52/65/168025265.db2.gz SDLHWIAWMMHZJJ-UHFFFAOYSA-N 0 0 193.210 0.190 10 0 ACAERN CNCc1noc(-c2cscn2)n1 62361977 168025267 /nfs/dbraw/zinc/02/52/67/168025267.db2.gz HUFSEOYOTMEQDA-UHFFFAOYSA-N 0 0 196.235 0.913 10 0 ACAERN CNN1C(=S)NC(C)(C)C=C1C 196037135 168025279 /nfs/dbraw/zinc/02/52/79/168025279.db2.gz LMHUEQFGYFPDCC-UHFFFAOYSA-N 0 0 185.296 0.993 10 0 ACAERN CNCc1noc(-c2cc[nH]n2)n1 62779920 168025307 /nfs/dbraw/zinc/02/53/07/168025307.db2.gz LVMYHXMHFRQBDP-UHFFFAOYSA-N 0 0 179.183 0.179 10 0 ACAERN C[NH2+]Cc1n[n-]c(=S)o1 40863257 168025321 /nfs/dbraw/zinc/02/53/21/168025321.db2.gz FUAGOOQRROCKKM-UHFFFAOYSA-N 0 0 145.187 0.078 10 0 ACAERN CNCc1noc(C2CCOCC2)n1 61673825 168025355 /nfs/dbraw/zinc/02/53/55/168025355.db2.gz PQYZZAFTYDWDNX-UHFFFAOYSA-N 0 0 197.238 0.683 10 0 ACAERN CNCc1nnc([C@H]2CCCO2)o1 50615481 168025364 /nfs/dbraw/zinc/02/53/64/168025364.db2.gz ULYXZRNQULUXAZ-ZCFIWIBFSA-N 0 0 183.211 0.641 10 0 ACAERN CNN1CCCC1 79237160 168025433 /nfs/dbraw/zinc/02/54/33/168025433.db2.gz OHLXXFUDMGUKCG-UHFFFAOYSA-N 0 0 100.165 0.217 10 0 ACAERN CNCc1noc(-c2ccccn2)n1 51848689 168025507 /nfs/dbraw/zinc/02/55/07/168025507.db2.gz MTTOANAKTPZVBQ-UHFFFAOYSA-N 0 0 190.206 0.851 10 0 ACAERN CNCc1nnc(C2CCOCC2)o1 61673859 168025522 /nfs/dbraw/zinc/02/55/22/168025522.db2.gz LUEVUBXDEKWMKP-UHFFFAOYSA-N 0 0 197.238 0.683 10 0 ACAERN CNCc1nnc(SC)o1 82522561 168025602 /nfs/dbraw/zinc/02/56/02/168025602.db2.gz LAULMFCXZJUFGI-UHFFFAOYSA-N 0 0 159.214 0.511 10 0 ACAERN CNCc1nnc([C@H]2CCCOC2)o1 62243818 168025654 /nfs/dbraw/zinc/02/56/54/168025654.db2.gz VRNQIGUQZGSSLG-ZETCQYMHSA-N 0 0 197.238 0.683 10 0 ACAERN CNNCc1c(C)noc1C 39112953 168025667 /nfs/dbraw/zinc/02/56/67/168025667.db2.gz WLKHKGHVIUNYTG-UHFFFAOYSA-N 0 0 155.201 0.515 10 0 ACAERN CNN1C=NCc2ncoc21 39053349 168025735 /nfs/dbraw/zinc/02/57/35/168025735.db2.gz AKFASYCONISCBC-UHFFFAOYSA-N 0 0 152.157 0.157 10 0 ACAERN CNCc1noc(-c2cccnc2)n1 51848620 168025762 /nfs/dbraw/zinc/02/57/62/168025762.db2.gz YWZWYXNZESNTDM-UHFFFAOYSA-N 0 0 190.206 0.851 10 0 ACAERN CNOCCNC(=O)OC(C)(C)C 39091073 168025915 /nfs/dbraw/zinc/02/59/15/168025915.db2.gz UEYRPYGJNBJRIV-UHFFFAOYSA-N 0 0 190.243 0.662 10 0 ACAERN CNCc1nnc(C)c(C)n1 82522436 168025978 /nfs/dbraw/zinc/02/59/78/168025978.db2.gz INSOLVMFOJPECJ-UHFFFAOYSA-N 0 0 152.201 0.208 10 0 ACAERN CNCc1nnc([C@H]2C[C@H]2C)o1 50615379 168026104 /nfs/dbraw/zinc/02/61/04/168026104.db2.gz SDFXLKAQTBLVFE-RITPCOANSA-N 0 0 167.212 0.912 10 0 ACAERN C[NH2+]Cc1o[n-]c(=O)c1C 82409761 168026125 /nfs/dbraw/zinc/02/61/25/168026125.db2.gz DYGYOQHEICWONX-UHFFFAOYSA-N 0 0 142.158 0.408 10 0 ACAERN CNCc1nnc2c(n1)CCCC2 82529519 168026151 /nfs/dbraw/zinc/02/61/51/168026151.db2.gz NJFPIRODOLNSDU-UHFFFAOYSA-N 0 0 178.239 0.470 10 0 ACAERN CNCc1nnc([C@@H]2CCCOC2)o1 62243815 168026175 /nfs/dbraw/zinc/02/61/75/168026175.db2.gz VRNQIGUQZGSSLG-SSDOTTSWSA-N 0 0 197.238 0.683 10 0 ACAERN CNCc1nnc([C@@H]2C[C@H]2C)o1 50615381 168026189 /nfs/dbraw/zinc/02/61/89/168026189.db2.gz SDFXLKAQTBLVFE-PHDIDXHHSA-N 0 0 167.212 0.912 10 0 ACAERN CNCc1noc(-c2cnoc2C)n1 51848669 168026223 /nfs/dbraw/zinc/02/62/23/168026223.db2.gz PKYUVHSLMNATAH-UHFFFAOYSA-N 0 0 194.194 0.752 10 0 ACAERN CNCc1noc(-c2cc(C)no2)n1 51848829 168026236 /nfs/dbraw/zinc/02/62/36/168026236.db2.gz AKIBCFZRBWPMAT-UHFFFAOYSA-N 0 0 194.194 0.752 10 0 ACAERN CNCc1noc(CC2CC2)n1 51848823 168026239 /nfs/dbraw/zinc/02/62/39/168026239.db2.gz NYFAIQXQYYAXHI-UHFFFAOYSA-N 0 0 167.212 0.742 10 0 ACAERN CNCc1noc(-c2cn[nH]c2)n1 62779921 168026275 /nfs/dbraw/zinc/02/62/75/168026275.db2.gz VVISFYQGAFLHFT-UHFFFAOYSA-N 0 0 179.183 0.179 10 0 ACAERN CNO[C@H]1COC(C)(C)O1 95933413 168026376 /nfs/dbraw/zinc/02/63/76/168026376.db2.gz ZZSZCLUMIYIEPL-YFKPBYRVSA-N 0 0 147.174 0.246 10 0 ACAERN CNCc1noc([C@@H]2CCCO2)n1 51848594 168026381 /nfs/dbraw/zinc/02/63/81/168026381.db2.gz WSALCFKOUYSJKU-LURJTMIESA-N 0 0 183.211 0.641 10 0 ACAERN CNO[C@H]1CCC[C@H]1C(C)=O 39070386 168026407 /nfs/dbraw/zinc/02/64/07/168026407.db2.gz CDUSBOJKOBQYRG-YUMQZZPRSA-N 0 0 157.213 0.895 10 0 ACAERN CNCc1noc([C@H]2C[C@H]2C)n1 51848459 168026574 /nfs/dbraw/zinc/02/65/74/168026574.db2.gz WMLDECPMXYYOMK-RITPCOANSA-N 0 0 167.212 0.912 10 0 ACAERN CNNC(=N)c1ccccn1 2392085 168026644 /nfs/dbraw/zinc/02/66/44/168026644.db2.gz ZYYGRJMOPRZRIR-UHFFFAOYSA-N 0 0 150.185 0.131 10 0 ACAERN CNCc1nnc(C(C)C)o1 50615415 168026693 /nfs/dbraw/zinc/02/66/93/168026693.db2.gz HGDHBFIFPMCGOL-UHFFFAOYSA-N 0 0 155.201 0.912 10 0 ACAERN CNCc1noc([C@@H]2C[C@@H]2C)n1 51848464 168026766 /nfs/dbraw/zinc/02/67/66/168026766.db2.gz WMLDECPMXYYOMK-NTSWFWBYSA-N 0 0 167.212 0.912 10 0 ACAERN CNCc1nnc(CC(F)(F)F)o1 50615390 168026896 /nfs/dbraw/zinc/02/68/96/168026896.db2.gz TZUFTJIXQQGDNO-UHFFFAOYSA-N 0 0 195.144 0.894 10 0 ACAERN CNCc1noc([C@@H]2CCCOC2)n1 62243562 168026927 /nfs/dbraw/zinc/02/69/27/168026927.db2.gz LAAQEFJJQIYSNP-SSDOTTSWSA-N 0 0 197.238 0.683 10 0 ACAERN CNN1CCCCC1 72231393 168026974 /nfs/dbraw/zinc/02/69/74/168026974.db2.gz IGCVAKMLNISJHR-UHFFFAOYSA-N 0 0 114.192 0.607 10 0 ACAERN C[NH2+]Cc1scnc1C(=O)[O-] 57354268 168027042 /nfs/dbraw/zinc/02/70/42/168027042.db2.gz IRDHQHPTCAOOIE-UHFFFAOYSA-N 0 0 172.209 0.561 10 0 ACAERN CNCc1nnc(CC2CC2)o1 50615466 168027113 /nfs/dbraw/zinc/02/71/13/168027113.db2.gz QEORERZSGIHSPH-UHFFFAOYSA-N 0 0 167.212 0.742 10 0 ACAERN CNN(C)c1onc(C)c1C 39114511 168027144 /nfs/dbraw/zinc/02/71/44/168027144.db2.gz APBQAOYNTQRUBD-UHFFFAOYSA-N 0 0 155.201 0.862 10 0 ACAERN CNCc1noc([C@H]2C[C@@H]2C)n1 51848460 168027147 /nfs/dbraw/zinc/02/71/47/168027147.db2.gz WMLDECPMXYYOMK-WDSKDSINSA-N 0 0 167.212 0.912 10 0 ACAERN CNCc1noc([C@@H]2CCOC2)n1 51848795 168027206 /nfs/dbraw/zinc/02/72/06/168027206.db2.gz JUWACSJQRYMHEF-ZCFIWIBFSA-N 0 0 183.211 0.293 10 0 ACAERN CNCc1noc([C@@H]2C[C@H]2C)n1 51848462 168027232 /nfs/dbraw/zinc/02/72/32/168027232.db2.gz WMLDECPMXYYOMK-PHDIDXHHSA-N 0 0 167.212 0.912 10 0 ACAERN CNCc1noc([C@H]2CCCOC2)n1 62243563 168027313 /nfs/dbraw/zinc/02/73/13/168027313.db2.gz LAAQEFJJQIYSNP-ZETCQYMHSA-N 0 0 197.238 0.683 10 0 ACAERN CNS(=O)(=O)C1(C)CC1 114625086 168027342 /nfs/dbraw/zinc/02/73/42/168027342.db2.gz FRDNXPJTOVACDX-UHFFFAOYSA-N 0 0 149.215 0.088 10 0 ACAERN CNCc1noc([C@H]2CCOC2)n1 51848797 168027354 /nfs/dbraw/zinc/02/73/54/168027354.db2.gz JUWACSJQRYMHEF-LURJTMIESA-N 0 0 183.211 0.293 10 0 ACAERN CNCc1noc(-c2ccncc2)n1 51848616 168027374 /nfs/dbraw/zinc/02/73/74/168027374.db2.gz AGXKRCJPYQKPJV-UHFFFAOYSA-N 0 0 190.206 0.851 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(O)cc1 34473578 168027507 /nfs/dbraw/zinc/02/75/07/168027507.db2.gz IGBFTIYLYPOJFU-MRVPVSSYSA-N 0 0 181.191 0.737 10 0 in-vitro ACAERN C[NH2+][C@@H](C(=O)[O-])c1c(C)n[nH]c1C 76171583 168027647 /nfs/dbraw/zinc/02/76/47/168027647.db2.gz KNMRNZJQNVZJBX-SSDOTTSWSA-N 0 0 183.211 0.372 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])C1CC1 41047468 168027659 /nfs/dbraw/zinc/02/76/59/168027659.db2.gz CTCKWKKJOYXVPL-RXMQYKEDSA-N 0 0 129.159 0.069 10 0 ACAERN CNS(=O)(=O)c1ccc(C=O)o1 20417329 168027934 /nfs/dbraw/zinc/02/79/34/168027934.db2.gz ASAGXUMYGXRGNN-UHFFFAOYSA-N 0 0 189.192 0.000 10 0 ACAERN CNS(=O)(=O)c1cc(C)ccn1 95076003 168027955 /nfs/dbraw/zinc/02/79/55/168027955.db2.gz GPHZSACXJLDCIF-UHFFFAOYSA-N 0 0 186.236 0.298 10 0 ACAERN CNS(=O)(=O)N1CCCC[C@H]1C 20257834 168027995 /nfs/dbraw/zinc/02/79/95/168027995.db2.gz CAOSLVNNHQOYKQ-SSDOTTSWSA-N 0 0 192.284 0.325 10 0 ACAERN CNS(=O)(=O)c1cc(C)[nH]c1C 77274238 168028210 /nfs/dbraw/zinc/02/82/10/168028210.db2.gz RTVOVRCDLYSQIB-UHFFFAOYSA-N 0 0 188.252 0.540 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1c(C)nn(C)c1C 76171612 168028215 /nfs/dbraw/zinc/02/82/15/168028215.db2.gz JLBDRUQBUDCTLC-MRVPVSSYSA-N 0 0 197.238 0.382 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(O)c(F)c1 76186871 168028329 /nfs/dbraw/zinc/02/83/29/168028329.db2.gz JAJDXEFGLCRSKH-MRVPVSSYSA-N 0 0 199.181 0.876 10 0 ACAERN CNS(=O)(=O)c1ccc(C)cn1 95076000 168028349 /nfs/dbraw/zinc/02/83/49/168028349.db2.gz OQRSUGPWLPZONN-UHFFFAOYSA-N 0 0 186.236 0.298 10 0 ACAERN CNS(=O)(=O)NCC1(C)CCC1 308068826 168028374 /nfs/dbraw/zinc/02/83/74/168028374.db2.gz AFTOQUXIKWLKOA-UHFFFAOYSA-N 0 0 192.284 0.230 10 0 ACAERN CNS(=O)(=O)N1CCCC[C@@H]1C 20257833 168028526 /nfs/dbraw/zinc/02/85/26/168028526.db2.gz CAOSLVNNHQOYKQ-ZETCQYMHSA-N 0 0 192.284 0.325 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H]1CCCSC1 76633706 168028585 /nfs/dbraw/zinc/02/85/85/168028585.db2.gz ONKBSHUCHVLBIG-NKWVEPMBSA-N 0 0 189.280 0.802 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H]1CCCSC1 76633702 168028587 /nfs/dbraw/zinc/02/85/87/168028587.db2.gz ONKBSHUCHVLBIG-RNFRBKRXSA-N 0 0 189.280 0.802 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cc[nH]c1 82522487 168028589 /nfs/dbraw/zinc/02/85/89/168028589.db2.gz WMSALCDDUQPMCT-ZCFIWIBFSA-N 0 0 154.169 0.360 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(C)cn1 76171935 168028715 /nfs/dbraw/zinc/02/87/15/168028715.db2.gz OIQQBBHTABFICE-MRVPVSSYSA-N 0 0 180.207 0.735 10 0 ACAERN CNS(=O)(=O)Cc1ccccn1 95076096 168028748 /nfs/dbraw/zinc/02/87/48/168028748.db2.gz KFDYPJWIPJXCSI-UHFFFAOYSA-N 0 0 186.236 0.131 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H]1CCSC1 76600876 168028772 /nfs/dbraw/zinc/02/87/72/168028772.db2.gz HKDOOQUJCMAOBV-NTSWFWBYSA-N 0 0 175.253 0.412 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H]1CCSC1 76600870 168028811 /nfs/dbraw/zinc/02/88/11/168028811.db2.gz HKDOOQUJCMAOBV-PHDIDXHHSA-N 0 0 175.253 0.412 10 0 ACAERN CNS(=O)(=O)N1CCC12CCC2 307009305 168028827 /nfs/dbraw/zinc/02/88/27/168028827.db2.gz HVYCXTODGGEPFJ-UHFFFAOYSA-N 0 0 190.268 0.079 10 0 ACAERN CNS(=O)(=O)c1cc(N)cs1 41043888 168028989 /nfs/dbraw/zinc/02/89/89/168028989.db2.gz VSDDXSQENRPDFE-UHFFFAOYSA-N 0 0 192.265 0.238 10 0 ACAERN CNS(=O)(=O)N1CCCC1(C)C 306569492 168029031 /nfs/dbraw/zinc/02/90/31/168029031.db2.gz LCCYBMDMNXQKBX-UHFFFAOYSA-N 0 0 192.284 0.325 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cc(C)[nH]c1C 77269579 168029119 /nfs/dbraw/zinc/02/91/19/168029119.db2.gz KYIMUKYJJNCRBU-MRVPVSSYSA-N 0 0 182.223 0.977 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cc(C)n(C)c1C 77295998 168029149 /nfs/dbraw/zinc/02/91/49/168029149.db2.gz VALFGUNMWIHQLQ-SECBINFHSA-N 0 0 196.250 0.987 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc[nH]1 77260768 168029222 /nfs/dbraw/zinc/02/92/22/168029222.db2.gz SCLRQIOTYWYSDB-ZCFIWIBFSA-N 0 0 154.169 0.360 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccccn1 76171536 168029323 /nfs/dbraw/zinc/02/93/23/168029323.db2.gz WBSOTQUPGZKQQE-SSDOTTSWSA-N 0 0 166.180 0.427 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cccc(O)c1 37181085 168029330 /nfs/dbraw/zinc/02/93/30/168029330.db2.gz XGTBUYXYPDFIRJ-MRVPVSSYSA-N 0 0 181.191 0.737 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1c[nH]nc1C 76171548 168029518 /nfs/dbraw/zinc/02/95/18/168029518.db2.gz MHHSDDICQTXPBH-ZCFIWIBFSA-N 0 0 169.184 0.063 10 0 ACAERN CN[C@@H](C)C(=O)OC1CCOCC1 54071009 168029718 /nfs/dbraw/zinc/02/97/18/168029718.db2.gz CDRNFCGHYMYTJU-ZETCQYMHSA-N 0 0 187.239 0.317 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cccnc1F 76171857 168029787 /nfs/dbraw/zinc/02/97/87/168029787.db2.gz RBJHUQBEMBEGDZ-ZCFIWIBFSA-N 0 0 184.170 0.566 10 0 ACAERN CN[C@@H](C(=O)OC)C1CC1 95532766 168030094 /nfs/dbraw/zinc/03/00/94/168030094.db2.gz HSGLLBRRJXATNR-ZCFIWIBFSA-N 0 0 143.186 0.157 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ncccc1F 76171853 168030221 /nfs/dbraw/zinc/03/02/21/168030221.db2.gz NRJAVKFYKJZLEH-SSDOTTSWSA-N 0 0 184.170 0.566 10 0 ACAERN CN[C@@H](C)C(=O)OC1CCC1 54071035 168030589 /nfs/dbraw/zinc/03/05/89/168030589.db2.gz KHVNVTZSOMHYCZ-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cccn1C 77262735 168030676 /nfs/dbraw/zinc/03/06/76/168030676.db2.gz JCLTWEYHZHOVGD-SSDOTTSWSA-N 0 0 168.196 0.370 10 0 ACAERN CN[C@@H](C(=O)OC)C(C)(C)C 41051795 168030712 /nfs/dbraw/zinc/03/07/12/168030712.db2.gz ZRJTUVGSVJCVMO-LURJTMIESA-N 0 0 159.229 0.794 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccn(C)c1 82529112 168030884 /nfs/dbraw/zinc/03/08/84/168030884.db2.gz AZQWBQWGGGFDGF-SSDOTTSWSA-N 0 0 168.196 0.370 10 0 ACAERN CN[C@@H](C(=O)OC)c1ccc(O)cc1 37458464 168030986 /nfs/dbraw/zinc/03/09/86/168030986.db2.gz XVUJVARDWCVHLW-SECBINFHSA-N 0 0 195.218 0.826 10 0 ACAERN CN[C@@H](C(=O)OC)C1CCOCC1 52179002 168031088 /nfs/dbraw/zinc/03/10/88/168031088.db2.gz QVVBLTPGZCICBA-MRVPVSSYSA-N 0 0 187.239 0.174 10 0 ACAERN CN[C@@H](C(=O)OC)c1cccnc1 37458474 168031170 /nfs/dbraw/zinc/03/11/70/168031170.db2.gz FZWOJBPDVWUQHE-MRVPVSSYSA-N 0 0 180.207 0.515 10 0 ACAERN CN[C@@H](C(N)=O)c1ccco1 49804577 168031262 /nfs/dbraw/zinc/03/12/62/168031262.db2.gz VDDIQUYOVPBWHG-ZCFIWIBFSA-N 0 0 154.169 0.025 10 0 ACAERN C[C@H]1OCC[C@H]1N(C)S(C)(=O)=O 134793938 343949252 /nfs/dbraw/zinc/94/92/52/343949252.db2.gz ZQQMRXUMTHFNFN-RNFRBKRXSA-N 0 0 193.268 0.055 10 0 ACAERN CN[C@@H](C)c1nnc(C)o1 50618411 168033855 /nfs/dbraw/zinc/03/38/55/168033855.db2.gz IDBNQVPIBCLANH-BYPYZUCNSA-N 0 0 141.174 0.658 10 0 ACAERN CN[C@@H](C)c1nnc(COC)o1 50618475 168034149 /nfs/dbraw/zinc/03/41/49/168034149.db2.gz AIVHHXBPKJCWRJ-YFKPBYRVSA-N 0 0 171.200 0.496 10 0 ACAERN CN[C@@H](C)c1nnco1 50618595 168034357 /nfs/dbraw/zinc/03/43/57/168034357.db2.gz FRUJNVVIHWGQMX-BYPYZUCNSA-N 0 0 127.147 0.350 10 0 ACAERN CN[C@@H](C)c1nnc([C@@H]2CCOC2)o1 50618561 168034540 /nfs/dbraw/zinc/03/45/40/168034540.db2.gz APMZCBSKVXUWFA-NKWVEPMBSA-N 0 0 197.238 0.854 10 0 ACAERN C[NH2+][C@@H](C)c1nnc(C)[nH]1 54069804 168034567 /nfs/dbraw/zinc/03/45/67/168034567.db2.gz UAAYTVDMVDBVEK-BYPYZUCNSA-N 0 0 140.190 0.394 10 0 ACAERN CN[C@@H](C)c1nnc([C@H]2CCOC2)o1 50618563 168034636 /nfs/dbraw/zinc/03/46/36/168034636.db2.gz APMZCBSKVXUWFA-BQBZGAKWSA-N 0 0 197.238 0.854 10 0 ACAERN C[NH2+][C@@H](C)c1nnc[nH]1 54069957 168034690 /nfs/dbraw/zinc/03/46/90/168034690.db2.gz ZNQFEWZFGUKICV-BYPYZUCNSA-N 0 0 126.163 0.085 10 0 ACAERN CN[C@@H](C)c1ncno1 54053247 168034881 /nfs/dbraw/zinc/03/48/81/168034881.db2.gz WAPRWWBGKKLKEK-BYPYZUCNSA-N 0 0 127.147 0.350 10 0 ACAERN CN[C@@H](C)c1nnc([C@H](C)N)o1 83340008 168035037 /nfs/dbraw/zinc/03/50/37/168035037.db2.gz MYTZAGBDBLANCH-WHFBIAKZSA-N 0 0 170.216 0.370 10 0 ACAERN CN[C@@H](C)c1nnc(C(C)(C)N)o1 83340921 168035133 /nfs/dbraw/zinc/03/51/33/168035133.db2.gz GHRXQUOONPNMIJ-YFKPBYRVSA-N 0 0 184.243 0.544 10 0 ACAERN C[NH2+][C@@H](C)c1nnc(C2CC2)[nH]1 54069845 168035308 /nfs/dbraw/zinc/03/53/08/168035308.db2.gz JFYUDHCFIMDCRB-YFKPBYRVSA-N 0 0 166.228 0.963 10 0 ACAERN C[NH2+][C@@H](C)c1c[nH]nc1C 40932768 168035378 /nfs/dbraw/zinc/03/53/78/168035378.db2.gz NPUPYTCGZVDTBP-YFKPBYRVSA-N 0 0 139.202 0.999 10 0 ACAERN C[NH2+][C@@H](COC1CCCC1)C(=O)[O-] 45505612 168036164 /nfs/dbraw/zinc/03/61/64/168036164.db2.gz GZOSMWPKJVRHMC-QMMMGPOBSA-N 0 0 187.239 0.618 10 0 ACAERN C[NH2+][C@@H](COCC(C)C)C(=O)[O-] 45501840 168036167 /nfs/dbraw/zinc/03/61/67/168036167.db2.gz KWVYUWAEOJEMKL-ZETCQYMHSA-N 0 0 175.228 0.332 10 0 ACAERN C[NH2+][C@@H](CSC)C(=O)[O-] 33821421 168036311 /nfs/dbraw/zinc/03/63/11/168036311.db2.gz WQSNCKZPJSHACB-BYPYZUCNSA-N 0 0 149.215 0.022 10 0 in-vitro ACAERN C[NH2+][C@@H](CN1CC[C@@H](C)C1)C(=O)[O-] 45420197 168036818 /nfs/dbraw/zinc/03/68/18/168036818.db2.gz NDEPXDSVEUIQMX-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN CN[C@@H](COCC1CC1)C(=O)OC 45504842 168036844 /nfs/dbraw/zinc/03/68/44/168036844.db2.gz XEPAAGPYAAUUGD-QMMMGPOBSA-N 0 0 187.239 0.174 10 0 ACAERN CN[C@@H](CSC(C)C)C(=O)OC 45594598 168036847 /nfs/dbraw/zinc/03/68/47/168036847.db2.gz KOPDVJMQQNJRRU-ZETCQYMHSA-N 0 0 191.296 0.889 10 0 ACAERN CN[C@@H](COC(C)(C)C)C(=O)OC 45474359 168036861 /nfs/dbraw/zinc/03/68/61/168036861.db2.gz RIUUGOPWBQDGLE-ZETCQYMHSA-N 0 0 189.255 0.563 10 0 ACAERN CN[C@@H](COCC(C)C)C(=O)OC 45501879 168036938 /nfs/dbraw/zinc/03/69/38/168036938.db2.gz OJZDHKSHCZIUIO-QMMMGPOBSA-N 0 0 189.255 0.420 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])c1cccnc1 6027141 168037025 /nfs/dbraw/zinc/03/70/25/168037025.db2.gz NODHTIWYFUYXSF-QMMMGPOBSA-N 0 0 180.207 0.817 10 0 ACAERN NNc1ncnc2c1CSC2 134747722 343949261 /nfs/dbraw/zinc/94/92/61/343949261.db2.gz VQHROTWXKGMNSQ-UHFFFAOYSA-N 0 0 168.225 0.509 10 0 ACAERN C[NH2+][C@@H](CN1CCC[C@@H]1C)C(=O)[O-] 45367595 168037360 /nfs/dbraw/zinc/03/73/60/168037360.db2.gz GHLHLHQQULNMDE-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@@H](CN(C)CC1CC1)C(=O)[O-] 45419847 168037517 /nfs/dbraw/zinc/03/75/17/168037517.db2.gz BTNVTDPYMMFZAN-QMMMGPOBSA-N 0 0 186.255 0.001 10 0 ACAERN CN[C@@H](CSC)C(=O)OC 38312261 168037610 /nfs/dbraw/zinc/03/76/10/168037610.db2.gz OQKAHSGOERSVIH-YFKPBYRVSA-N 0 0 163.242 0.110 10 0 ACAERN C[NH2+][C@@H](COCC1CC1)C(=O)[O-] 45504826 168037758 /nfs/dbraw/zinc/03/77/58/168037758.db2.gz BVHUJGXCKDNRKP-ZETCQYMHSA-N 0 0 173.212 0.086 10 0 ACAERN C[NH2+][C@@H](COC(C)C)C(=O)[O-] 45502376 168037803 /nfs/dbraw/zinc/03/78/03/168037803.db2.gz ZEMDHKIPKFAAKP-LURJTMIESA-N 0 0 161.201 0.084 10 0 ACAERN C[NH2+][C@@H](COCCC(C)C)C(=O)[O-] 45478734 168037873 /nfs/dbraw/zinc/03/78/73/168037873.db2.gz JMOZUFARTJZBHT-QMMMGPOBSA-N 0 0 189.255 0.722 10 0 ACAERN C[NH2+][C@@H](Cn1nc(C)cc1C)C(=O)[O-] 45433503 168038068 /nfs/dbraw/zinc/03/80/68/168038068.db2.gz ZFFHMFIGCAJJSZ-QMMMGPOBSA-N 0 0 197.238 0.173 10 0 ACAERN C[C@@H]1OCC[C@H]1N(C)S(C)(=O)=O 134793961 343949267 /nfs/dbraw/zinc/94/92/67/343949267.db2.gz ZQQMRXUMTHFNFN-NKWVEPMBSA-N 0 0 193.268 0.055 10 0 ACAERN C[NH2+][C@@H](Cn1cnc(C)c1C)C(=O)[O-] 51928139 168038286 /nfs/dbraw/zinc/03/82/86/168038286.db2.gz XXHCVJRQEZZHLO-QMMMGPOBSA-N 0 0 197.238 0.173 10 0 ACAERN CN[C@@H]1C=C(OC2CC2)C=C(OC)N1 95730346 168038536 /nfs/dbraw/zinc/03/85/36/168038536.db2.gz RJZRUXMKPFSKFV-VIFPVBQESA-N 0 0 196.250 0.686 10 0 ACAERN C[NH2+][C@@H]1CCCC=C1C(=O)[O-] 95582516 168038856 /nfs/dbraw/zinc/03/88/56/168038856.db2.gz AYAYCUDZZNXTLC-SSDOTTSWSA-N 0 0 155.197 0.769 10 0 ACAERN CN[C@@H](c1cn[nH]c1)c1nccn1C 62779818 168039046 /nfs/dbraw/zinc/03/90/46/168039046.db2.gz WRXVUUBENCHDMC-QMMMGPOBSA-N 0 0 191.238 0.452 10 0 ACAERN CN(C(=O)n1ccnc1)[C@@H]1CCOC1 134793713 343949271 /nfs/dbraw/zinc/94/92/71/343949271.db2.gz FYMHUPDDLLDXCZ-MRVPVSSYSA-N 0 0 195.222 0.572 10 0 ACAERN CN[C@@H](c1cc[nH]n1)c1nccn1C 62779820 168039415 /nfs/dbraw/zinc/03/94/15/168039415.db2.gz SDKCLQAYQFSGTO-QMMMGPOBSA-N 0 0 191.238 0.452 10 0 ACAERN CN[C@@H]1C(=O)Oc2ccccc21 8377421 168039417 /nfs/dbraw/zinc/03/94/17/168039417.db2.gz MNAVEIPOWYNMJF-QMMMGPOBSA-N 0 0 163.176 0.866 10 0 ACAERN C[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 70502219 168040914 /nfs/dbraw/zinc/04/09/14/168040914.db2.gz QZKFUJLBTNAONM-RNFRBKRXSA-N 0 0 157.213 0.849 10 0 ACAERN C[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 70502215 168042106 /nfs/dbraw/zinc/04/21/06/168042106.db2.gz QZKFUJLBTNAONM-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN C[NH2+][C@@H]1CCCc2o[n-]c(=O)c21 27619549 168042107 /nfs/dbraw/zinc/04/21/07/168042107.db2.gz UJAXSQRTPSSJPO-RXMQYKEDSA-N 0 0 168.196 0.977 10 0 in-vitro ACAERN C[NH2+][C@@](C)(CSC)C(=O)[O-] 45595002 168044502 /nfs/dbraw/zinc/04/45/02/168044502.db2.gz WEWXSFYHYVIFMZ-LURJTMIESA-N 0 0 163.242 0.412 10 0 ACAERN CN[C@@](C)(C(=O)OC)c1cccnc1 37447849 168044509 /nfs/dbraw/zinc/04/45/09/168044509.db2.gz WFJMSNSFMKLIBU-SNVBAGLBSA-N 0 0 194.234 0.689 10 0 ACAERN C[NH2+][C@@](C)(CCCCOC)C(=O)[O-] 45506761 168044522 /nfs/dbraw/zinc/04/45/22/168044522.db2.gz UWBJMHGZQCTAPC-VIFPVBQESA-N 0 0 189.255 0.866 10 0 ACAERN C[NH2+][C@@](C)(COCC1CC1)C(=O)[O-] 45504697 168044530 /nfs/dbraw/zinc/04/45/30/168044530.db2.gz SVGMJNAONYWISB-VIFPVBQESA-N 0 0 187.239 0.476 10 0 ACAERN CN[C@@](C)(CCOC)C(=O)OC 45044132 168044679 /nfs/dbraw/zinc/04/46/79/168044679.db2.gz YLEXEZUHHPMXCL-QMMMGPOBSA-N 0 0 175.228 0.174 10 0 ACAERN C[NH2+][C@@](C)(COCC(C)C)C(=O)[O-] 45479737 168044823 /nfs/dbraw/zinc/04/48/23/168044823.db2.gz VIRSQEHCILFGIR-VIFPVBQESA-N 0 0 189.255 0.722 10 0 ACAERN CN[C@@](C)(CCCOC)C(=O)OC 45506854 168044847 /nfs/dbraw/zinc/04/48/47/168044847.db2.gz VNMWJHDXUIQZJJ-VIFPVBQESA-N 0 0 189.255 0.564 10 0 ACAERN C[NH2+][C@@](C)(CCn1cccn1)C(=O)[O-] 45435162 168044862 /nfs/dbraw/zinc/04/48/62/168044862.db2.gz CRNPWQIYQFSCIN-VIFPVBQESA-N 0 0 197.238 0.336 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCN(C)[C@@H](C)C1 57354485 168044931 /nfs/dbraw/zinc/04/49/31/168044931.db2.gz DMVRDBGZGWZDCZ-CBAPKCEASA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@@](C)(COC(C)C)C(=O)[O-] 45502199 168045087 /nfs/dbraw/zinc/04/50/87/168045087.db2.gz DYVBSFSHNUQHDO-QMMMGPOBSA-N 0 0 175.228 0.474 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])C[C@@H]1C 8298835 168045130 /nfs/dbraw/zinc/04/51/30/168045130.db2.gz DYSUVIPLCIOCKL-NJGYIYPDSA-N 0 0 129.159 0.069 10 0 in-vitro ACAERN CN[C@@](C)(C(=O)OC)C(C)C 52883731 168045132 /nfs/dbraw/zinc/04/51/32/168045132.db2.gz LZBRUVQEJURIRL-MRVPVSSYSA-N 0 0 159.229 0.794 10 0 ACAERN CN[C@@](C)(C(=O)OC)C1CC1 37447854 168045171 /nfs/dbraw/zinc/04/51/71/168045171.db2.gz PFLSKYWGTKHZHV-MRVPVSSYSA-N 0 0 157.213 0.548 10 0 ACAERN C[NH2+][C@@](C)(CCCOC)C(=O)[O-] 45506571 168045182 /nfs/dbraw/zinc/04/51/82/168045182.db2.gz OKERIAMZKMPUQJ-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN C[NH2+][C@@](C)(Cn1cc(C)cn1)C(=O)[O-] 45436516 168045197 /nfs/dbraw/zinc/04/51/97/168045197.db2.gz TWNISJOHVLRTNX-VIFPVBQESA-N 0 0 197.238 0.254 10 0 ACAERN C[NH2+][C@@](C)(Cn1ccnc1C)C(=O)[O-] 45433186 168045244 /nfs/dbraw/zinc/04/52/44/168045244.db2.gz MARYDVOPGVMNNJ-VIFPVBQESA-N 0 0 197.238 0.254 10 0 ACAERN CN[C@@](C)(Cn1cccn1)C(=O)OC 45434997 168045329 /nfs/dbraw/zinc/04/53/29/168045329.db2.gz QKGGLYYYGYJZDE-VIFPVBQESA-N 0 0 197.238 0.034 10 0 ACAERN CN[C@@](C)(COC(C)C)C(=O)OC 45501948 168045396 /nfs/dbraw/zinc/04/53/96/168045396.db2.gz OYQRPMDICDHEPQ-VIFPVBQESA-N 0 0 189.255 0.563 10 0 ACAERN CN[C@@]1(C(=O)OC)CCCSC1 61590498 168045430 /nfs/dbraw/zinc/04/54/30/168045430.db2.gz ITCLCAVVTAUEPQ-QMMMGPOBSA-N 0 0 189.280 0.645 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])C1CC1 37180633 168045461 /nfs/dbraw/zinc/04/54/61/168045461.db2.gz VPCXCBJNBVZMQS-SSDOTTSWSA-N 0 0 143.186 0.459 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])c1ccncc1 37180747 168045495 /nfs/dbraw/zinc/04/54/95/168045495.db2.gz QIGUBXIYFGAJBU-SECBINFHSA-N 0 0 180.207 0.601 10 0 ACAERN C[NH2+][C@@](C)(CN(C)C1CC1)C(=O)[O-] 45265060 168045576 /nfs/dbraw/zinc/04/55/76/168045576.db2.gz UGQPVQDWQZKINK-VIFPVBQESA-N 0 0 186.255 0.143 10 0 ACAERN CN[C@@]1(C(=O)OC)CCSC1 37447746 168045585 /nfs/dbraw/zinc/04/55/85/168045585.db2.gz DKUHNZLDCVFYJW-ZETCQYMHSA-N 0 0 175.253 0.255 10 0 ACAERN CN[C@@](C)(C(N)=O)c1ccccn1 37459031 168045622 /nfs/dbraw/zinc/04/56/22/168045622.db2.gz MFHRTWNIBFSKFO-SECBINFHSA-N 0 0 179.223 0.002 10 0 ACAERN C[NH2+][C@@](C)(CCn1ccnc1)C(=O)[O-] 45432271 168045636 /nfs/dbraw/zinc/04/56/36/168045636.db2.gz XRGFPAAQRYUCCS-VIFPVBQESA-N 0 0 197.238 0.336 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])c1cccnc1 37180623 168045669 /nfs/dbraw/zinc/04/56/69/168045669.db2.gz WNYCVXDFNCQYGM-SECBINFHSA-N 0 0 180.207 0.601 10 0 ACAERN CN[C@@](C)(C(N)=O)c1ccccc1F 37459077 168045703 /nfs/dbraw/zinc/04/57/03/168045703.db2.gz YCPUBPZYSKJIGA-SNVBAGLBSA-N 0 0 196.225 0.746 10 0 ACAERN CN[C@@](C)(CSC)C(=O)OC 45595032 168045719 /nfs/dbraw/zinc/04/57/19/168045719.db2.gz ORVRDLQQYYDPBX-ZETCQYMHSA-N 0 0 177.269 0.501 10 0 ACAERN CN[C@@](C)(Cn1ccnc1)C(=O)OC 45432099 168045766 /nfs/dbraw/zinc/04/57/66/168045766.db2.gz FZIUMWITAAXBRF-VIFPVBQESA-N 0 0 197.238 0.034 10 0 ACAERN C[NH2+][C@@](C)(CCOC(C)C)C(=O)[O-] 45502092 168045820 /nfs/dbraw/zinc/04/58/20/168045820.db2.gz DZDJZOQMJUESGC-VIFPVBQESA-N 0 0 189.255 0.864 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCN(C)[C@H](C)C1 57354484 168045859 /nfs/dbraw/zinc/04/58/59/168045859.db2.gz DMVRDBGZGWZDCZ-APPZFPTMSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])c1cccc(O)c1 37180700 168045881 /nfs/dbraw/zinc/04/58/81/168045881.db2.gz XDCOAOXGSYGLDS-SNVBAGLBSA-N 0 0 195.218 0.911 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])C(C)C 52883713 168046018 /nfs/dbraw/zinc/04/60/18/168046018.db2.gz ZMTPBVNCSNATTO-SSDOTTSWSA-N 0 0 145.202 0.705 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])c1ccc(O)cc1 37180669 168046057 /nfs/dbraw/zinc/04/60/57/168046057.db2.gz ONKIFXYCRWDTHM-SNVBAGLBSA-N 0 0 195.218 0.911 10 0 ACAERN CN[C@@](C)(CCSC)C(=O)OC 45594934 168046096 /nfs/dbraw/zinc/04/60/96/168046096.db2.gz LAZNGENIBUQBJS-QMMMGPOBSA-N 0 0 191.296 0.891 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCCSC1 61572278 168046111 /nfs/dbraw/zinc/04/61/11/168046111.db2.gz OZKUESGJALTYJF-ZETCQYMHSA-N 0 0 175.253 0.556 10 0 ACAERN C[NH2+][C@@](C)(COC(C)(C)C)C(=O)[O-] 45474218 168046121 /nfs/dbraw/zinc/04/61/21/168046121.db2.gz DFBLCRWAXFRGFU-VIFPVBQESA-N 0 0 189.255 0.864 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])c1ccccn1 37180619 168046124 /nfs/dbraw/zinc/04/61/24/168046124.db2.gz NXWBFLSIASYLSO-SECBINFHSA-N 0 0 180.207 0.601 10 0 ACAERN C[NH2+][C@@](C)(CCOC)C(=O)[O-] 45020434 168046269 /nfs/dbraw/zinc/04/62/69/168046269.db2.gz COJJFPLXXNRKBE-ZETCQYMHSA-N 0 0 161.201 0.086 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCSC1 37180421 168046338 /nfs/dbraw/zinc/04/63/38/168046338.db2.gz LBJYKUBQUMPGGU-LURJTMIESA-N 0 0 161.226 0.166 10 0 ACAERN C[NH2+][C@@](C)(CCSC)C(=O)[O-] 45595207 168046359 /nfs/dbraw/zinc/04/63/59/168046359.db2.gz ZIGHQQSJQPGTKP-ZETCQYMHSA-N 0 0 177.269 0.802 10 0 ACAERN C[NH2+][C@@](C)(CF)C(=O)[O-] 13971753 168046365 /nfs/dbraw/zinc/04/63/65/168046365.db2.gz YXVQATKULUENAL-YFKPBYRVSA-N 0 0 135.138 0.019 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cc(C)[nH]c1C 77269576 168046512 /nfs/dbraw/zinc/04/65/12/168046512.db2.gz KYIMUKYJJNCRBU-QMMMGPOBSA-N 0 0 182.223 0.977 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc(O)c(F)c1 76186870 168046575 /nfs/dbraw/zinc/04/65/75/168046575.db2.gz JAJDXEFGLCRSKH-QMMMGPOBSA-N 0 0 199.181 0.876 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CCC[N@H+](C)C1 76631701 168046613 /nfs/dbraw/zinc/04/66/13/168046613.db2.gz GYPRMPWTRGOYHK-YUMQZZPRSA-N 0 0 186.255 0.001 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cccn1C 77262729 168046686 /nfs/dbraw/zinc/04/66/86/168046686.db2.gz JCLTWEYHZHOVGD-ZETCQYMHSA-N 0 0 168.196 0.370 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc(C)cn1 76171934 168046748 /nfs/dbraw/zinc/04/67/48/168046748.db2.gz OIQQBBHTABFICE-QMMMGPOBSA-N 0 0 180.207 0.735 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ncccc1F 76171851 168046765 /nfs/dbraw/zinc/04/67/65/168046765.db2.gz NRJAVKFYKJZLEH-ZETCQYMHSA-N 0 0 184.170 0.566 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CCSC1 76600868 168046802 /nfs/dbraw/zinc/04/68/02/168046802.db2.gz HKDOOQUJCMAOBV-RITPCOANSA-N 0 0 175.253 0.412 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cccc(O)c1 37181083 168046829 /nfs/dbraw/zinc/04/68/29/168046829.db2.gz XGTBUYXYPDFIRJ-QMMMGPOBSA-N 0 0 181.191 0.737 10 0 ACAERN CN[C@H](C(=O)OC)C(C)(C)C 41051794 168046842 /nfs/dbraw/zinc/04/68/42/168046842.db2.gz ZRJTUVGSVJCVMO-ZCFIWIBFSA-N 0 0 159.229 0.794 10 0 ACAERN CN[C@H](C(=O)OC)c1ccc(O)cc1 37458463 168046946 /nfs/dbraw/zinc/04/69/46/168046946.db2.gz XVUJVARDWCVHLW-VIFPVBQESA-N 0 0 195.218 0.826 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1c(C)n[nH]c1C 76171581 168046960 /nfs/dbraw/zinc/04/69/60/168046960.db2.gz KNMRNZJQNVZJBX-ZETCQYMHSA-N 0 0 183.211 0.372 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CCCSC1 76633704 168047007 /nfs/dbraw/zinc/04/70/07/168047007.db2.gz ONKBSHUCHVLBIG-BQBZGAKWSA-N 0 0 189.280 0.802 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cc[nH]c1 82522486 168047009 /nfs/dbraw/zinc/04/70/09/168047009.db2.gz WMSALCDDUQPMCT-LURJTMIESA-N 0 0 154.169 0.360 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc(O)cc1 34473576 168047062 /nfs/dbraw/zinc/04/70/62/168047062.db2.gz IGBFTIYLYPOJFU-QMMMGPOBSA-N 0 0 181.191 0.737 10 0 in-vitro ACAERN C[NH2+][C@H](C(=O)[O-])c1c[nH]nc1C 76171545 168047129 /nfs/dbraw/zinc/04/71/29/168047129.db2.gz MHHSDDICQTXPBH-LURJTMIESA-N 0 0 169.184 0.063 10 0 ACAERN CN[C@H](C(=O)OC)C1CC1 95532765 168047175 /nfs/dbraw/zinc/04/71/75/168047175.db2.gz HSGLLBRRJXATNR-LURJTMIESA-N 0 0 143.186 0.157 10 0 ACAERN CN[C@H](C(=O)OC)C1CCOCC1 52179001 168047184 /nfs/dbraw/zinc/04/71/84/168047184.db2.gz QVVBLTPGZCICBA-QMMMGPOBSA-N 0 0 187.239 0.174 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])C1CC1 41047467 168047228 /nfs/dbraw/zinc/04/72/28/168047228.db2.gz CTCKWKKJOYXVPL-YFKPBYRVSA-N 0 0 129.159 0.069 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccccn1 76171533 168047387 /nfs/dbraw/zinc/04/73/87/168047387.db2.gz WBSOTQUPGZKQQE-ZETCQYMHSA-N 0 0 166.180 0.427 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc[nH]1 77260767 168047456 /nfs/dbraw/zinc/04/74/56/168047456.db2.gz SCLRQIOTYWYSDB-LURJTMIESA-N 0 0 154.169 0.360 10 0 ACAERN CN[C@H](C(=O)OC)c1cccnc1 37458473 168047548 /nfs/dbraw/zinc/04/75/48/168047548.db2.gz FZWOJBPDVWUQHE-QMMMGPOBSA-N 0 0 180.207 0.515 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cccnc1F 76171855 168047560 /nfs/dbraw/zinc/04/75/60/168047560.db2.gz RBJHUQBEMBEGDZ-LURJTMIESA-N 0 0 184.170 0.566 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cc(C)n(C)c1C 77295997 168047572 /nfs/dbraw/zinc/04/75/72/168047572.db2.gz VALFGUNMWIHQLQ-VIFPVBQESA-N 0 0 196.250 0.987 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CCSC1 76600873 168047626 /nfs/dbraw/zinc/04/76/26/168047626.db2.gz HKDOOQUJCMAOBV-WDSKDSINSA-N 0 0 175.253 0.412 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CCCSC1 76633696 168047636 /nfs/dbraw/zinc/04/76/36/168047636.db2.gz ONKBSHUCHVLBIG-RQJHMYQMSA-N 0 0 189.280 0.802 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccn(C)c1 82529111 168047796 /nfs/dbraw/zinc/04/77/96/168047796.db2.gz AZQWBQWGGGFDGF-ZETCQYMHSA-N 0 0 168.196 0.370 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1c(C)nn(C)c1C 76171609 168047815 /nfs/dbraw/zinc/04/78/15/168047815.db2.gz JLBDRUQBUDCTLC-QMMMGPOBSA-N 0 0 197.238 0.382 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CCC[N@H+](C)C1 76631697 168047860 /nfs/dbraw/zinc/04/78/60/168047860.db2.gz GYPRMPWTRGOYHK-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN CN[C@H](C)C(=O)OC1CCC1 54071037 168048529 /nfs/dbraw/zinc/04/85/29/168048529.db2.gz KHVNVTZSOMHYCZ-ZCFIWIBFSA-N 0 0 157.213 0.690 10 0 ACAERN CN[C@H](C)C(=O)OC1CCOCC1 54071011 168049037 /nfs/dbraw/zinc/04/90/37/168049037.db2.gz CDRNFCGHYMYTJU-SSDOTTSWSA-N 0 0 187.239 0.317 10 0 ACAERN CN[C@H](C(N)=O)c1ccco1 49804576 168049049 /nfs/dbraw/zinc/04/90/49/168049049.db2.gz VDDIQUYOVPBWHG-LURJTMIESA-N 0 0 154.169 0.025 10 0 ACAERN CN[C@H](CC(C)C)C(=O)OC 32161197 168051359 /nfs/dbraw/zinc/05/13/59/168051359.db2.gz NYXMJFGTJZTHPT-SSDOTTSWSA-N 0 0 159.229 0.794 10 0 ACAERN CN[C@H](C)c1nnc([C@H]2CCOC2)o1 50618564 168051580 /nfs/dbraw/zinc/05/15/80/168051580.db2.gz APMZCBSKVXUWFA-RQJHMYQMSA-N 0 0 197.238 0.854 10 0 ACAERN CN[C@H](C)c1nnc([C@@H]2CCOC2)o1 50618562 168052028 /nfs/dbraw/zinc/05/20/28/168052028.db2.gz APMZCBSKVXUWFA-RNFRBKRXSA-N 0 0 197.238 0.854 10 0 ACAERN CN[C@H](C)c1ncno1 54053248 168052085 /nfs/dbraw/zinc/05/20/85/168052085.db2.gz WAPRWWBGKKLKEK-SCSAIBSYSA-N 0 0 127.147 0.350 10 0 ACAERN C[NH2+][C@H](C)c1c[nH]nc1C 40932767 168052176 /nfs/dbraw/zinc/05/21/76/168052176.db2.gz NPUPYTCGZVDTBP-RXMQYKEDSA-N 0 0 139.202 0.999 10 0 ACAERN C[NH2+][C@H](C)c1nnc(C2CC2)[nH]1 54069847 168052357 /nfs/dbraw/zinc/05/23/57/168052357.db2.gz JFYUDHCFIMDCRB-RXMQYKEDSA-N 0 0 166.228 0.963 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])c1cccnc1 6027142 168052367 /nfs/dbraw/zinc/05/23/67/168052367.db2.gz NODHTIWYFUYXSF-MRVPVSSYSA-N 0 0 180.207 0.817 10 0 ACAERN C[NH2+][C@H](C)c1nnc(C)[nH]1 54069803 168052381 /nfs/dbraw/zinc/05/23/81/168052381.db2.gz UAAYTVDMVDBVEK-SCSAIBSYSA-N 0 0 140.190 0.394 10 0 ACAERN CN[C@H](C)c1nnco1 50618596 168052561 /nfs/dbraw/zinc/05/25/61/168052561.db2.gz FRUJNVVIHWGQMX-SCSAIBSYSA-N 0 0 127.147 0.350 10 0 ACAERN C[NH2+][C@H](C)c1nnc[nH]1 54069959 168052573 /nfs/dbraw/zinc/05/25/73/168052573.db2.gz ZNQFEWZFGUKICV-SCSAIBSYSA-N 0 0 126.163 0.085 10 0 ACAERN CN[C@H](C)c1nnc(COC)o1 50618476 168052699 /nfs/dbraw/zinc/05/26/99/168052699.db2.gz AIVHHXBPKJCWRJ-RXMQYKEDSA-N 0 0 171.200 0.496 10 0 ACAERN CN[C@H](C)c1nc(COC)no1 54053290 168052895 /nfs/dbraw/zinc/05/28/95/168052895.db2.gz XMMNERZPGIEBIK-RXMQYKEDSA-N 0 0 171.200 0.496 10 0 ACAERN CN[C@H](C)c1nnc(C)o1 50618410 168053010 /nfs/dbraw/zinc/05/30/10/168053010.db2.gz IDBNQVPIBCLANH-SCSAIBSYSA-N 0 0 141.174 0.658 10 0 ACAERN C[NH2+][C@H](COC1CCC1)C(=O)[O-] 50521546 168053093 /nfs/dbraw/zinc/05/30/93/168053093.db2.gz BFRITKJPGLNNES-SSDOTTSWSA-N 0 0 173.212 0.228 10 0 ACAERN CN[C@H](COC(C)(C)C)C(=O)OC 45474360 168053181 /nfs/dbraw/zinc/05/31/81/168053181.db2.gz RIUUGOPWBQDGLE-SSDOTTSWSA-N 0 0 189.255 0.563 10 0 ACAERN C[NH2+][C@H](CN(C)CC1CC1)C(=O)[O-] 45419848 168053324 /nfs/dbraw/zinc/05/33/24/168053324.db2.gz BTNVTDPYMMFZAN-MRVPVSSYSA-N 0 0 186.255 0.001 10 0 ACAERN CN[C@H](CSC)C(=O)OC 45595345 168053669 /nfs/dbraw/zinc/05/36/69/168053669.db2.gz OQKAHSGOERSVIH-RXMQYKEDSA-N 0 0 163.242 0.110 10 0 ACAERN C[NH2+][C@H](COCC(C)C)C(=O)[O-] 45501842 168053736 /nfs/dbraw/zinc/05/37/36/168053736.db2.gz KWVYUWAEOJEMKL-SSDOTTSWSA-N 0 0 175.228 0.332 10 0 ACAERN C[NH2+][C@H](COC(C)C)C(=O)[O-] 45502377 168054062 /nfs/dbraw/zinc/05/40/62/168054062.db2.gz ZEMDHKIPKFAAKP-ZCFIWIBFSA-N 0 0 161.201 0.084 10 0 ACAERN C[NH2+][C@H](COCCC(C)C)C(=O)[O-] 45478736 168054110 /nfs/dbraw/zinc/05/41/10/168054110.db2.gz JMOZUFARTJZBHT-MRVPVSSYSA-N 0 0 189.255 0.722 10 0 ACAERN CN[C@H](COCC(C)C)C(=O)OC 45501882 168054136 /nfs/dbraw/zinc/05/41/36/168054136.db2.gz OJZDHKSHCZIUIO-MRVPVSSYSA-N 0 0 189.255 0.420 10 0 ACAERN C[NH2+][C@H](CSC)C(=O)[O-] 45595327 168054153 /nfs/dbraw/zinc/05/41/53/168054153.db2.gz WQSNCKZPJSHACB-SCSAIBSYSA-N 0 0 149.215 0.022 10 0 ACAERN CN[C@H](COCC1CC1)C(=O)OC 45504843 168054457 /nfs/dbraw/zinc/05/44/57/168054457.db2.gz XEPAAGPYAAUUGD-MRVPVSSYSA-N 0 0 187.239 0.174 10 0 ACAERN CN[C@H](CSC(C)C)C(=O)OC 45594600 168054587 /nfs/dbraw/zinc/05/45/87/168054587.db2.gz KOPDVJMQQNJRRU-SSDOTTSWSA-N 0 0 191.296 0.889 10 0 ACAERN C[NH2+][C@H](COC1CCCC1)C(=O)[O-] 45505613 168054609 /nfs/dbraw/zinc/05/46/09/168054609.db2.gz GZOSMWPKJVRHMC-MRVPVSSYSA-N 0 0 187.239 0.618 10 0 ACAERN C[NH2+][C@H](COCC1CC1)C(=O)[O-] 45504827 168054731 /nfs/dbraw/zinc/05/47/31/168054731.db2.gz BVHUJGXCKDNRKP-SSDOTTSWSA-N 0 0 173.212 0.086 10 0 ACAERN CN[C@H](c1cc[nH]n1)c1nccn1C 62779821 168055109 /nfs/dbraw/zinc/05/51/09/168055109.db2.gz SDKCLQAYQFSGTO-MRVPVSSYSA-N 0 0 191.238 0.452 10 0 ACAERN CN[C@H]1C=C(OC2CC2)C=C(OC)N1 95730349 168055144 /nfs/dbraw/zinc/05/51/44/168055144.db2.gz RJZRUXMKPFSKFV-SECBINFHSA-N 0 0 196.250 0.686 10 0 ACAERN C[NH2+][C@H]1CCCC=C1C(=O)[O-] 95582517 168055370 /nfs/dbraw/zinc/05/53/70/168055370.db2.gz AYAYCUDZZNXTLC-ZETCQYMHSA-N 0 0 155.197 0.769 10 0 ACAERN CN[C@H](c1cn[nH]c1)c1nccn1C 62779819 168055449 /nfs/dbraw/zinc/05/54/49/168055449.db2.gz WRXVUUBENCHDMC-MRVPVSSYSA-N 0 0 191.238 0.452 10 0 ACAERN C[NH2+][C@H](Cn1nc(C)cc1C)C(=O)[O-] 45433506 168055717 /nfs/dbraw/zinc/05/57/17/168055717.db2.gz ZFFHMFIGCAJJSZ-MRVPVSSYSA-N 0 0 197.238 0.173 10 0 ACAERN C[NH2+][C@H](Cn1cnc(C)c1C)C(=O)[O-] 51928140 168056335 /nfs/dbraw/zinc/05/63/35/168056335.db2.gz XXHCVJRQEZZHLO-MRVPVSSYSA-N 0 0 197.238 0.173 10 0 ACAERN CN[C@H]1C(=O)Oc2ccccc21 35577491 168056362 /nfs/dbraw/zinc/05/63/62/168056362.db2.gz MNAVEIPOWYNMJF-MRVPVSSYSA-N 0 0 163.176 0.866 10 0 ACAERN C[NH2+][C@H]1CCCN([C@H](C)C(=O)[O-])C1 53204633 168056991 /nfs/dbraw/zinc/05/69/91/168056991.db2.gz OQNDSQHDLCIYAU-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@H]1CCCN(CCC(=O)[O-])C1 53204431 168057094 /nfs/dbraw/zinc/05/70/94/168057094.db2.gz WXJIRPLYKBVEPQ-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN C[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 70502217 168057453 /nfs/dbraw/zinc/05/74/53/168057453.db2.gz QZKFUJLBTNAONM-BQBZGAKWSA-N 0 0 157.213 0.849 10 0 ACAERN C[NH2+][C@H]1CCCc2o[n-]c(=O)c21 13803350 168057859 /nfs/dbraw/zinc/05/78/59/168057859.db2.gz UJAXSQRTPSSJPO-YFKPBYRVSA-N 0 0 168.196 0.977 10 0 in-vitro ACAERN C[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 70502221 168057925 /nfs/dbraw/zinc/05/79/25/168057925.db2.gz QZKFUJLBTNAONM-RQJHMYQMSA-N 0 0 157.213 0.849 10 0 ACAERN C[NH2+][C@H]1CCCN([C@@H](C)C(=O)[O-])C1 53204632 168058324 /nfs/dbraw/zinc/05/83/24/168058324.db2.gz OQNDSQHDLCIYAU-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])c1cccnc1 37180625 168060463 /nfs/dbraw/zinc/06/04/63/168060463.db2.gz WNYCVXDFNCQYGM-VIFPVBQESA-N 0 0 180.207 0.601 10 0 ACAERN C[NH2+][C@](C)(Cn1ccnc1C)C(=O)[O-] 45433189 168060495 /nfs/dbraw/zinc/06/04/95/168060495.db2.gz MARYDVOPGVMNNJ-SECBINFHSA-N 0 0 197.238 0.254 10 0 ACAERN CN[C@]1(C(=O)OC)CCSC1 37447745 168060502 /nfs/dbraw/zinc/06/05/02/168060502.db2.gz DKUHNZLDCVFYJW-SSDOTTSWSA-N 0 0 175.253 0.255 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])c1ccccn1 37180621 168060558 /nfs/dbraw/zinc/06/05/58/168060558.db2.gz NXWBFLSIASYLSO-VIFPVBQESA-N 0 0 180.207 0.601 10 0 ACAERN CN[C@](C)(C(=O)OC)c1cccnc1 37447850 168060603 /nfs/dbraw/zinc/06/06/03/168060603.db2.gz WFJMSNSFMKLIBU-JTQLQIEISA-N 0 0 194.234 0.689 10 0 ACAERN C[NH2+][C@](C)(CCn1cccn1)C(=O)[O-] 45435159 168060615 /nfs/dbraw/zinc/06/06/15/168060615.db2.gz CRNPWQIYQFSCIN-SECBINFHSA-N 0 0 197.238 0.336 10 0 ACAERN C[NH2+][C@](C)(CCOC)C(=O)[O-] 45020430 168060642 /nfs/dbraw/zinc/06/06/42/168060642.db2.gz COJJFPLXXNRKBE-SSDOTTSWSA-N 0 0 161.201 0.086 10 0 ACAERN C[NH2+][C@](C)(CCCCOC)C(=O)[O-] 45506758 168060721 /nfs/dbraw/zinc/06/07/21/168060721.db2.gz UWBJMHGZQCTAPC-SECBINFHSA-N 0 0 189.255 0.866 10 0 ACAERN CN[C@]1(C(=O)OC)CCCSC1 61590497 168060789 /nfs/dbraw/zinc/06/07/89/168060789.db2.gz ITCLCAVVTAUEPQ-MRVPVSSYSA-N 0 0 189.280 0.645 10 0 ACAERN C[NH2+][C@](C)(CN(C)C1CC1)C(=O)[O-] 45265057 168060807 /nfs/dbraw/zinc/06/08/07/168060807.db2.gz UGQPVQDWQZKINK-SECBINFHSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@](C)(CF)C(=O)[O-] 1911360 168060829 /nfs/dbraw/zinc/06/08/29/168060829.db2.gz YXVQATKULUENAL-RXMQYKEDSA-N 0 0 135.138 0.019 10 0 ACAERN CN[C@](C)(CCCOC)C(=O)OC 45506852 168060917 /nfs/dbraw/zinc/06/09/17/168060917.db2.gz VNMWJHDXUIQZJJ-SECBINFHSA-N 0 0 189.255 0.564 10 0 ACAERN C[NH2+][C@](C)(CCCOC)C(=O)[O-] 45506567 168060922 /nfs/dbraw/zinc/06/09/22/168060922.db2.gz OKERIAMZKMPUQJ-MRVPVSSYSA-N 0 0 175.228 0.476 10 0 ACAERN C[NH2+][C@](C)(COCC(C)C)C(=O)[O-] 45479738 168060925 /nfs/dbraw/zinc/06/09/25/168060925.db2.gz VIRSQEHCILFGIR-SECBINFHSA-N 0 0 189.255 0.722 10 0 ACAERN C[NH2+][C@](C)(CCSC)C(=O)[O-] 45595205 168060927 /nfs/dbraw/zinc/06/09/27/168060927.db2.gz ZIGHQQSJQPGTKP-SSDOTTSWSA-N 0 0 177.269 0.802 10 0 ACAERN CN[C@](C)(COC(C)C)C(=O)OC 45501952 168060965 /nfs/dbraw/zinc/06/09/65/168060965.db2.gz OYQRPMDICDHEPQ-SECBINFHSA-N 0 0 189.255 0.563 10 0 ACAERN CN[C@](C)(C(N)=O)c1ccccc1F 37459078 168060977 /nfs/dbraw/zinc/06/09/77/168060977.db2.gz YCPUBPZYSKJIGA-JTQLQIEISA-N 0 0 196.225 0.746 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])C1CC1 37180635 168061012 /nfs/dbraw/zinc/06/10/12/168061012.db2.gz VPCXCBJNBVZMQS-ZETCQYMHSA-N 0 0 143.186 0.459 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCCSC1 61572274 168061038 /nfs/dbraw/zinc/06/10/38/168061038.db2.gz OZKUESGJALTYJF-SSDOTTSWSA-N 0 0 175.253 0.556 10 0 ACAERN C[NH2+][C@](C)(COC(C)(C)C)C(=O)[O-] 45474219 168061059 /nfs/dbraw/zinc/06/10/59/168061059.db2.gz DFBLCRWAXFRGFU-SECBINFHSA-N 0 0 189.255 0.864 10 0 ACAERN C[NH2+][C@](C)(COC(C)C)C(=O)[O-] 45502201 168061062 /nfs/dbraw/zinc/06/10/62/168061062.db2.gz DYVBSFSHNUQHDO-MRVPVSSYSA-N 0 0 175.228 0.474 10 0 ACAERN CN[C@](C)(C(=O)OC)C1CC1 37447855 168061091 /nfs/dbraw/zinc/06/10/91/168061091.db2.gz PFLSKYWGTKHZHV-QMMMGPOBSA-N 0 0 157.213 0.548 10 0 ACAERN C[NH2+][C@](C)(Cn1cc(C)cn1)C(=O)[O-] 45436518 168061095 /nfs/dbraw/zinc/06/10/95/168061095.db2.gz TWNISJOHVLRTNX-SECBINFHSA-N 0 0 197.238 0.254 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCN(C)[C@H](C)C1 57354486 168061173 /nfs/dbraw/zinc/06/11/73/168061173.db2.gz DMVRDBGZGWZDCZ-VXNVDRBHSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@](C)(CCOC(C)C)C(=O)[O-] 45502094 168061178 /nfs/dbraw/zinc/06/11/78/168061178.db2.gz DZDJZOQMJUESGC-SECBINFHSA-N 0 0 189.255 0.864 10 0 ACAERN C[NH2+][C@](C)(CN1CCCC1)C(=O)[O-] 45225743 168061196 /nfs/dbraw/zinc/06/11/96/168061196.db2.gz KTFACIBMDZPPON-SECBINFHSA-N 0 0 186.255 0.145 10 0 ACAERN C[NH2+][C@](C)(COCC1CC1)C(=O)[O-] 45504696 168061207 /nfs/dbraw/zinc/06/12/07/168061207.db2.gz SVGMJNAONYWISB-SECBINFHSA-N 0 0 187.239 0.476 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCN(C)[C@@H](C)C1 57354487 168061336 /nfs/dbraw/zinc/06/13/36/168061336.db2.gz DMVRDBGZGWZDCZ-IONNQARKSA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCSC1 37180419 168061358 /nfs/dbraw/zinc/06/13/58/168061358.db2.gz LBJYKUBQUMPGGU-ZCFIWIBFSA-N 0 0 161.226 0.166 10 0 ACAERN C[NH2+][C@](C)(CSC)C(=O)[O-] 45595000 168061461 /nfs/dbraw/zinc/06/14/61/168061461.db2.gz WEWXSFYHYVIFMZ-ZCFIWIBFSA-N 0 0 163.242 0.412 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])C(C)C 52883712 168061523 /nfs/dbraw/zinc/06/15/23/168061523.db2.gz ZMTPBVNCSNATTO-ZETCQYMHSA-N 0 0 145.202 0.705 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])c1cccc(O)c1 37180702 168061548 /nfs/dbraw/zinc/06/15/48/168061548.db2.gz XDCOAOXGSYGLDS-JTQLQIEISA-N 0 0 195.218 0.911 10 0 ACAERN CN[C@](C)(Cn1ccnc1)C(=O)OC 45432096 168061604 /nfs/dbraw/zinc/06/16/04/168061604.db2.gz FZIUMWITAAXBRF-SECBINFHSA-N 0 0 197.238 0.034 10 0 ACAERN C[NH2+][C@](C)(CCn1ccnc1)C(=O)[O-] 45432268 168061767 /nfs/dbraw/zinc/06/17/67/168061767.db2.gz XRGFPAAQRYUCCS-SECBINFHSA-N 0 0 197.238 0.336 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])c1ccncc1 37180749 168061835 /nfs/dbraw/zinc/06/18/35/168061835.db2.gz QIGUBXIYFGAJBU-VIFPVBQESA-N 0 0 180.207 0.601 10 0 ACAERN CN[C@](C)(Cn1cccn1)C(=O)OC 45434994 168061854 /nfs/dbraw/zinc/06/18/54/168061854.db2.gz QKGGLYYYGYJZDE-SECBINFHSA-N 0 0 197.238 0.034 10 0 ACAERN CN[C@](C)(C(N)=O)c1ccccn1 37459032 168061927 /nfs/dbraw/zinc/06/19/27/168061927.db2.gz MFHRTWNIBFSKFO-VIFPVBQESA-N 0 0 179.223 0.002 10 0 ACAERN CN[C@](C)(CSC)C(=O)OC 45595030 168062006 /nfs/dbraw/zinc/06/20/06/168062006.db2.gz ORVRDLQQYYDPBX-SSDOTTSWSA-N 0 0 177.269 0.501 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCN(C(C)C)C1 45659370 168062040 /nfs/dbraw/zinc/06/20/40/168062040.db2.gz NZCNPDOLQZIIHI-SECBINFHSA-N 0 0 186.255 0.143 10 0 ACAERN CN[C@](C)(CCSC)C(=O)OC 45594932 168062052 /nfs/dbraw/zinc/06/20/52/168062052.db2.gz LAZNGENIBUQBJS-MRVPVSSYSA-N 0 0 191.296 0.891 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])c1ccc(O)cc1 37180671 168062114 /nfs/dbraw/zinc/06/21/14/168062114.db2.gz ONKIFXYCRWDTHM-JTQLQIEISA-N 0 0 195.218 0.911 10 0 ACAERN CN[C@](C)(C(=O)OC)C(C)C 52883730 168062118 /nfs/dbraw/zinc/06/21/18/168062118.db2.gz LZBRUVQEJURIRL-QMMMGPOBSA-N 0 0 159.229 0.794 10 0 ACAERN CNc1cc(-c2nc(N)n[nH]2)ccn1 29394153 168062370 /nfs/dbraw/zinc/06/23/70/168062370.db2.gz IAZIYGZZKVBVTH-UHFFFAOYSA-N 0 0 190.210 0.491 10 0 ACAERN CNc1n[nH]c2c1COCC2 24731336 168062520 /nfs/dbraw/zinc/06/25/20/168062520.db2.gz KCHLCIOUOSMVKL-UHFFFAOYSA-N 0 0 153.185 0.524 10 0 ACAERN CNc1c(C)ccc[n+]1[O-] 39050611 168062677 /nfs/dbraw/zinc/06/26/77/168062677.db2.gz RUGFLYXDMPCZHW-UHFFFAOYSA-N 0 0 138.170 0.670 10 0 ACAERN CN[S@@](=O)c1ccc(N)cc1 82529202 168062686 /nfs/dbraw/zinc/06/26/86/168062686.db2.gz ZUOXBWIOCLTBGY-LLVKDONJSA-N 0 0 170.237 0.511 10 0 ACAERN CNc1c(O)cc(C)oc1=O 39057806 168062747 /nfs/dbraw/zinc/06/27/47/168062747.db2.gz WGCSRNGVWTYVJD-UHFFFAOYSA-N 0 0 155.153 0.696 10 0 ACAERN CNc1c(Cl)ncnc1NN 5605330 168062906 /nfs/dbraw/zinc/06/29/06/168062906.db2.gz IKKCHQUTAMWIHE-UHFFFAOYSA-N 0 0 173.607 0.457 10 0 ACAERN CNc1cc(C(N)=O)ccc1O 95724164 168062923 /nfs/dbraw/zinc/06/29/23/168062923.db2.gz YLVZZJAGBQNYLP-UHFFFAOYSA-N 0 0 166.180 0.533 10 0 ACAERN CNc1cc(C(N)=O)ccc1OC 62796902 168062951 /nfs/dbraw/zinc/06/29/51/168062951.db2.gz UKHNHZNHCMYOIM-UHFFFAOYSA-N 0 0 180.207 0.836 10 0 ACAERN CNc1cc(C(=O)N(C)C)ccn1 50723896 168062969 /nfs/dbraw/zinc/06/29/69/168062969.db2.gz NXGORAGJOVUVGE-UHFFFAOYSA-N 0 0 179.223 0.825 10 0 ACAERN CNc1c[nH]c(=S)[nH]c1=O 39059969 168063048 /nfs/dbraw/zinc/06/30/48/168063048.db2.gz RMJJOANXHBRGST-UHFFFAOYSA-N 0 0 157.198 0.474 10 0 ACAERN CNc1c(C)ncnc1N 39053602 168063127 /nfs/dbraw/zinc/06/31/27/168063127.db2.gz JMZHLHDJFDBIKZ-UHFFFAOYSA-N 0 0 138.174 0.409 10 0 ACAERN CNc1c[nH]ccc1=O 95720800 168063137 /nfs/dbraw/zinc/06/31/37/168063137.db2.gz OKOCQDKIMMHLNU-UHFFFAOYSA-N 0 0 124.143 0.417 10 0 ACAERN CNc1c(N)c(C)nn1C 36749024 168063145 /nfs/dbraw/zinc/06/31/45/168063145.db2.gz SCUZWMFFVUCIQO-UHFFFAOYSA-N 0 0 140.190 0.352 10 0 ACAERN CNc1cc(=O)n(C)c(SC)n1 330420 168063168 /nfs/dbraw/zinc/06/31/68/168063168.db2.gz FOFJPCNIOPXJHG-UHFFFAOYSA-N 0 0 185.252 0.544 10 0 ACAERN CNc1cc(C(N)=O)ccc1F 62796796 168063292 /nfs/dbraw/zinc/06/32/92/168063292.db2.gz WQKAAZIRNNUNCL-UHFFFAOYSA-N 0 0 168.171 0.966 10 0 ACAERN CNc1cc(C)c2nc(N)nn2c1 82729741 168063308 /nfs/dbraw/zinc/06/33/08/168063308.db2.gz NHENXTJIOYXPEX-UHFFFAOYSA-N 0 0 177.211 0.662 10 0 ACAERN CNc1c(O)cc(O)cc1O 71452057 168063376 /nfs/dbraw/zinc/06/33/76/168063376.db2.gz LGJWLEKRPLJMCY-UHFFFAOYSA-N 0 0 155.153 0.845 10 0 ACAERN CN[S@](=O)c1ccc(N)cc1 82529203 168063394 /nfs/dbraw/zinc/06/33/94/168063394.db2.gz ZUOXBWIOCLTBGY-NSHDSACASA-N 0 0 170.237 0.511 10 0 ACAERN CNc1c(Cl)ncnc1N(C)N 1695705 168063572 /nfs/dbraw/zinc/06/35/72/168063572.db2.gz QNGNGBGBQCEXDP-UHFFFAOYSA-N 0 0 187.634 0.482 10 0 ACAERN CNc1cc(C(N)=O)c(N)cc1F 50018536 168063581 /nfs/dbraw/zinc/06/35/81/168063581.db2.gz PARAGNNKDGRMJE-UHFFFAOYSA-N 0 0 183.186 0.549 10 0 ACAERN CNc1c(O)cccc1C(N)=O 95721546 168063629 /nfs/dbraw/zinc/06/36/29/168063629.db2.gz CFGYVGOEPBJRIH-UHFFFAOYSA-N 0 0 166.180 0.533 10 0 ACAERN CNc1n[nH]c(C)c1COC 62667783 168063632 /nfs/dbraw/zinc/06/36/32/168063632.db2.gz VDOZAACIVPWBFC-UHFFFAOYSA-N 0 0 155.201 0.906 10 0 ACAERN CNc1cc(C)[nH]c(=O)n1 39053241 168063646 /nfs/dbraw/zinc/06/36/46/168063646.db2.gz MIJOHHOTOIZFTQ-UHFFFAOYSA-N 0 0 139.158 0.120 10 0 ACAERN CNc1cc(C(N)=O)ccn1 39064687 168063701 /nfs/dbraw/zinc/06/37/01/168063701.db2.gz AXVQSENOVWQZTA-UHFFFAOYSA-N 0 0 151.169 0.222 10 0 ACAERN CNc1cc(=O)occ1OC 34599074 168063710 /nfs/dbraw/zinc/06/37/10/168063710.db2.gz TXHLCHJGKYDKAI-UHFFFAOYSA-N 0 0 155.153 0.690 10 0 ACAERN CNc1cc(C)[n+]([O-])cn1 39052717 168063872 /nfs/dbraw/zinc/06/38/72/168063872.db2.gz AQSHBWSBDPUBPZ-UHFFFAOYSA-N 0 0 139.158 0.065 10 0 ACAERN CNc1c(Cl)nc[nH]c1=O 17326250 168063905 /nfs/dbraw/zinc/06/39/05/168063905.db2.gz UFIGIMMPSBPXCF-UHFFFAOYSA-N 0 0 159.576 0.465 10 0 ACAERN CNc1nccc2nc[nH]c12 100785387 168063924 /nfs/dbraw/zinc/06/39/24/168063924.db2.gz UWAWFNBECIZWQF-UHFFFAOYSA-N 0 0 148.169 0.951 10 0 ACAERN CNc1cc(-n2cccn2)ncn1 34479429 168063949 /nfs/dbraw/zinc/06/39/49/168063949.db2.gz ISYGCRNVEIPTQE-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CNc1cc(-n2cnnn2)ccc1F 62796561 168063956 /nfs/dbraw/zinc/06/39/56/168063956.db2.gz TZGCXGYNSRHWFI-UHFFFAOYSA-N 0 0 193.185 0.843 10 0 ACAERN CNc1cc(Cl)n2ncnc2n1 253564016 168064258 /nfs/dbraw/zinc/06/42/58/168064258.db2.gz GASYDQJRIJIQOE-UHFFFAOYSA-N 0 0 183.602 0.819 10 0 ACAERN CNc1cc(C)nc2ncnn12 35206192 168064275 /nfs/dbraw/zinc/06/42/75/168064275.db2.gz FPFWMTBWXZYZKE-UHFFFAOYSA-N 0 0 163.184 0.474 10 0 ACAERN CNc1cc(COC)nc(N(C)C)n1 51697564 168064428 /nfs/dbraw/zinc/06/44/28/168064428.db2.gz MMDNIMPKRVBVCT-UHFFFAOYSA-N 0 0 196.254 0.731 10 0 ACAERN CNc1cc2nc[nH]c2cn1 83254247 168064504 /nfs/dbraw/zinc/06/45/04/168064504.db2.gz JJOUUKNCAGNIIB-UHFFFAOYSA-N 0 0 148.169 1.000 10 0 ACAERN CNc1cc2c(nn1)CCOC2 54931102 168064508 /nfs/dbraw/zinc/06/45/08/168064508.db2.gz KNWGKERXUXELCY-UHFFFAOYSA-N 0 0 165.196 0.591 10 0 ACAERN CNc1cc(N)nn1C 83318369 168064542 /nfs/dbraw/zinc/06/45/42/168064542.db2.gz BQPWIHRJVFLUSW-UHFFFAOYSA-N 0 0 126.163 0.044 10 0 ACAERN CNc1cc(O)cc(C(N)=O)c1 95724721 168064608 /nfs/dbraw/zinc/06/46/08/168064608.db2.gz FYDBPPZFDSXEHS-UHFFFAOYSA-N 0 0 166.180 0.533 10 0 ACAERN CNc1cc[n+]([O-])cc1 72230867 168064628 /nfs/dbraw/zinc/06/46/28/168064628.db2.gz VFPHPOVXBKKSOY-UHFFFAOYSA-N 0 0 124.143 0.362 10 0 ACAERN CNc1cc2nnc(C)n2c(N)n1 253571442 168064635 /nfs/dbraw/zinc/06/46/35/168064635.db2.gz OYOFNXOTUGIXRZ-UHFFFAOYSA-N 0 0 178.199 0.057 10 0 ACAERN CNc1cc2nc[nH]c(=O)c2cc1N 35383044 168064641 /nfs/dbraw/zinc/06/46/41/168064641.db2.gz MIRINQZIVZBPTB-UHFFFAOYSA-N 0 0 190.206 0.547 10 0 ACAERN CNc1cc(O)ccc1C(N)=O 95724142 168064722 /nfs/dbraw/zinc/06/47/22/168064722.db2.gz HGNNBUNNYNTWKI-UHFFFAOYSA-N 0 0 166.180 0.533 10 0 ACAERN CNc1cc(COC)nc(COC)n1 51697466 168064726 /nfs/dbraw/zinc/06/47/26/168064726.db2.gz CBPOCCHKVPLTLA-UHFFFAOYSA-N 0 0 197.238 0.811 10 0 ACAERN CNc1cc(Cn2cncn2)ccn1 52732277 168064757 /nfs/dbraw/zinc/06/47/57/168064757.db2.gz FPLBXXOJODNFPY-UHFFFAOYSA-N 0 0 189.222 0.763 10 0 ACAERN CNc1cc2nc(C)nn2[nH]1 39133915 168064765 /nfs/dbraw/zinc/06/47/65/168064765.db2.gz GWAWELGHMCAPHV-UHFFFAOYSA-N 0 0 151.173 0.408 10 0 ACAERN CNc1cc(=O)cc[nH]1 95720932 168064820 /nfs/dbraw/zinc/06/48/20/168064820.db2.gz AUABOVXIFSRHHE-UHFFFAOYSA-N 0 0 124.143 0.829 10 0 ACAERN CNc1cc(OCCOC)ncn1 82482456 168064868 /nfs/dbraw/zinc/06/48/68/168064868.db2.gz DRLYUFRJYUYWTD-UHFFFAOYSA-N 0 0 183.211 0.544 10 0 ACAERN CNc1cc(OC)nc(C)n1 82482512 168064956 /nfs/dbraw/zinc/06/49/56/168064956.db2.gz BFQMNDPSRDCQGT-UHFFFAOYSA-N 0 0 153.185 0.835 10 0 ACAERN CNc1cc2c(cc1N)CC(=O)N2 35345195 168064983 /nfs/dbraw/zinc/06/49/83/168064983.db2.gz BAECZZRDUNZFMX-UHFFFAOYSA-N 0 0 177.207 0.805 10 0 ACAERN CNc1cc(NC)nc(NC)n1 60238792 168065157 /nfs/dbraw/zinc/06/51/57/168065157.db2.gz JVAZXQJDDIGBHW-UHFFFAOYSA-N 0 0 167.216 0.602 10 0 ACAERN CNc1cc2ccccc2c(=O)n1N 75579146 168065270 /nfs/dbraw/zinc/06/52/70/168065270.db2.gz IEZLALQVZDLUGM-UHFFFAOYSA-N 0 0 189.218 0.757 10 0 ACAERN CNc1ccc(-c2nc(C)no2)nn1 70451438 168065366 /nfs/dbraw/zinc/06/53/66/168065366.db2.gz WCELYYPGFUSRDV-UHFFFAOYSA-N 0 0 191.194 0.877 10 0 ACAERN CNc1cc2c(cc(N)n2N)o1 39126785 168065370 /nfs/dbraw/zinc/06/53/70/168065370.db2.gz WUESRCCIRVZSPD-UHFFFAOYSA-N 0 0 166.184 0.572 10 0 ACAERN CNc1cc(C)nc(-c2nc[nH]n2)n1 50848502 168065469 /nfs/dbraw/zinc/06/54/69/168065469.db2.gz LOTVEQMARCZDBE-UHFFFAOYSA-N 0 0 190.210 0.612 10 0 ACAERN CNc1ccc(-c2cnn(C)c2)nn1 50867998 168065537 /nfs/dbraw/zinc/06/55/37/168065537.db2.gz KGRWGQWPOFAPEG-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CNc1cc(=O)[nH]c(NC(C)=O)n1 253572749 168065657 /nfs/dbraw/zinc/06/56/57/168065657.db2.gz QOFWNRKFPTTWEF-UHFFFAOYSA-N 0 0 182.183 0.182 10 0 ACAERN CNc1cc(OCCOC)nc(C)n1 82483433 168065671 /nfs/dbraw/zinc/06/56/71/168065671.db2.gz IHHSOIWDXGDOOD-UHFFFAOYSA-N 0 0 197.238 0.852 10 0 ACAERN CNc1cc(COC)nc(C)n1 51697429 168065726 /nfs/dbraw/zinc/06/57/26/168065726.db2.gz VGSWDQQUDIKLDF-UHFFFAOYSA-N 0 0 167.212 0.973 10 0 ACAERN CNc1cc2c(cc1N)OCC(=O)N2 35452783 168065750 /nfs/dbraw/zinc/06/57/50/168065750.db2.gz HGFCRHDDSINGJO-UHFFFAOYSA-N 0 0 193.206 0.641 10 0 ACAERN CNc1cc(C)n(C)c(=O)c1C(C)=O 44712539 168065783 /nfs/dbraw/zinc/06/57/83/168065783.db2.gz SMLZEERFFKYIJM-UHFFFAOYSA-N 0 0 194.234 0.938 10 0 ACAERN CNc1cc(COC)c(C)nn1 54931110 168065794 /nfs/dbraw/zinc/06/57/94/168065794.db2.gz KCILUTGMJHKZCU-UHFFFAOYSA-N 0 0 167.212 0.973 10 0 ACAERN CNc1ccc(=O)n(C)c1 62796599 168065966 /nfs/dbraw/zinc/06/59/66/168065966.db2.gz CGJLOJOGFDPUPL-UHFFFAOYSA-N 0 0 138.170 0.427 10 0 ACAERN CNc1ccc(-n2cncn2)nc1 62796776 168065981 /nfs/dbraw/zinc/06/59/81/168065981.db2.gz KSABTDZRLLWHAF-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CNc1ccc(=O)n(CCOC)c1 62796897 168065984 /nfs/dbraw/zinc/06/59/84/168065984.db2.gz DTGNNHMNHPTNRX-UHFFFAOYSA-N 0 0 182.223 0.536 10 0 ACAERN CNc1ccc2nncn2n1 164343895 168066097 /nfs/dbraw/zinc/06/60/97/168066097.db2.gz GNDIVLNCUCYGCV-UHFFFAOYSA-N 0 0 149.157 0.166 10 0 ACAERN CNc1ccc([C@@H]([NH3+])C(=O)[O-])cc1F 76135932 168066313 /nfs/dbraw/zinc/06/63/13/168066313.db2.gz WZYMLTCCAIZVPJ-MRVPVSSYSA-N 0 0 198.197 0.952 10 0 ACAERN CNc1ccc(O[C@H](C)C(N)=O)cc1 38057203 168066338 /nfs/dbraw/zinc/06/63/38/168066338.db2.gz MFECODXKFZMPDH-SSDOTTSWSA-N 0 0 194.234 0.981 10 0 ACAERN CNc1cccc(-n2cnnn2)c1 62796754 168066403 /nfs/dbraw/zinc/06/64/03/168066403.db2.gz BIBHDGXUMADUCW-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CNc1ccc([C@H]([NH3+])C(=O)[O-])cc1F 76135931 168066415 /nfs/dbraw/zinc/06/64/15/168066415.db2.gz WZYMLTCCAIZVPJ-QMMMGPOBSA-N 0 0 198.197 0.952 10 0 ACAERN CNc1ccc(O)cn1 95761701 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COC(=O)C1=CO[C@@H]2C[C@H]12 39087277 168083569 /nfs/dbraw/zinc/08/35/69/168083569.db2.gz MPPYNGGKWONKJZ-INEUFUBQSA-N 0 0 140.138 0.462 10 0 ACAERN COC(=O)C1CCN(C=O)CC1 59025836 168083573 /nfs/dbraw/zinc/08/35/73/168083573.db2.gz KZLITDXQNKLNDP-UHFFFAOYSA-N 0 0 171.196 0.028 10 0 ACAERN COC(=O)C1=NNC2(CC2)C1 39057721 168083582 /nfs/dbraw/zinc/08/35/82/168083582.db2.gz FHQRTVRTDMALDW-UHFFFAOYSA-N 0 0 154.169 0.041 10 0 ACAERN COC(=O)C1=COCC1 39117710 168083614 /nfs/dbraw/zinc/08/36/14/168083614.db2.gz OCLXPRZQCIGHFQ-UHFFFAOYSA-N 0 0 128.127 0.464 10 0 ACAERN COC(=O)C1=NNCCCC1 39057889 168083638 /nfs/dbraw/zinc/08/36/38/168083638.db2.gz XGZZUZSWIRBEQF-UHFFFAOYSA-N 0 0 156.185 0.289 10 0 ACAERN COC(=O)C1=NO[C@H](C)C1 39087425 168083640 /nfs/dbraw/zinc/08/36/40/168083640.db2.gz VLJKKLXDAVICLW-SCSAIBSYSA-N 0 0 143.142 0.324 10 0 ACAERN COC(=O)C1=NO[C@@H](C)C1 39087426 168083676 /nfs/dbraw/zinc/08/36/76/168083676.db2.gz VLJKKLXDAVICLW-BYPYZUCNSA-N 0 0 143.142 0.324 10 0 ACAERN COC(=O)C1C=CN(C)C=C1 100238388 168083678 /nfs/dbraw/zinc/08/36/78/168083678.db2.gz BDTBMNWKZANTKR-UHFFFAOYSA-N 0 0 153.181 0.748 10 0 ACAERN COC(=O)C1=CO[C@H](C)C1 95932238 168083688 /nfs/dbraw/zinc/08/36/88/168083688.db2.gz BXHDZRGFLHEGDT-RXMQYKEDSA-N 0 0 142.154 0.852 10 0 ACAERN COC(=O)C1=NO[C@H](C(C)C)C1 39104527 168083694 /nfs/dbraw/zinc/08/36/94/168083694.db2.gz SODWQWVOEZLFJV-ZETCQYMHSA-N 0 0 171.196 0.960 10 0 ACAERN COC(=O)C1CC(C(C)=O)C1 221250581 168083710 /nfs/dbraw/zinc/08/37/10/168083710.db2.gz LMAUMRCYBIITJW-UHFFFAOYSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)C1=CC[C@@H]2CCN12 100202379 168083945 /nfs/dbraw/zinc/08/39/45/168083945.db2.gz HUXTVSUYYQISRD-ZCFIWIBFSA-N 0 0 153.181 0.521 10 0 ACAERN COC(=O)C1=N[C@H](C)SC1 39058126 168083959 /nfs/dbraw/zinc/08/39/59/168083959.db2.gz YAJCNQPHVKBMJP-BYPYZUCNSA-N 0 0 159.210 0.693 10 0 ACAERN COC(=O)C1O[C@H](C)[C@@H](C)O1 39087196 168083976 /nfs/dbraw/zinc/08/39/76/168083976.db2.gz RADALVWQJYQKLR-RFZPGFLSSA-N 0 0 160.169 0.309 10 0 ACAERN COC(=O)C1=NCCCS1 5996855 168084182 /nfs/dbraw/zinc/08/41/82/168084182.db2.gz GKKCUAICJIZGPW-UHFFFAOYSA-N 0 0 159.210 0.695 10 0 ACAERN COC(=O)CC(=O)CCSC 27101519 168084185 /nfs/dbraw/zinc/08/41/85/168084185.db2.gz BUQCLWBTCPWQHB-UHFFFAOYSA-N 0 0 176.237 0.872 10 0 ACAERN COC(=O)C1=CNC2(CC2)C1 90513130 168084224 /nfs/dbraw/zinc/08/42/24/168084224.db2.gz UPOCPXOYEHSFCM-UHFFFAOYSA-N 0 0 153.181 0.569 10 0 ACAERN COC(=O)C1=COCCS1 39087152 168084265 /nfs/dbraw/zinc/08/42/65/168084265.db2.gz FPIRXOKDUKGATR-UHFFFAOYSA-N 0 0 160.194 0.764 10 0 ACAERN COC(=O)C1=COCC=C1 39087229 168084295 /nfs/dbraw/zinc/08/42/95/168084295.db2.gz UDDFERKROOLSIR-UHFFFAOYSA-N 0 0 140.138 0.630 10 0 ACAERN COC(=O)C1=C[C@H](O)CC1 39087375 168084370 /nfs/dbraw/zinc/08/43/70/168084370.db2.gz RVKBRMUZCPRKOR-ZCFIWIBFSA-N 0 0 142.154 0.241 10 0 ACAERN COC(=O)C1=NN=CC1(C)C 39087874 168084391 /nfs/dbraw/zinc/08/43/91/168084391.db2.gz KFCAENBXRJPFTJ-UHFFFAOYSA-N 0 0 154.169 0.626 10 0 ACAERN COC(=O)C1=CC[C@@H](C)O1 39087418 168084407 /nfs/dbraw/zinc/08/44/07/168084407.db2.gz OJBVJQAFQRWVIT-RXMQYKEDSA-N 0 0 142.154 0.852 10 0 ACAERN COC(=O)C1=N[C@@H](C)SC1 39058130 168084414 /nfs/dbraw/zinc/08/44/14/168084414.db2.gz YAJCNQPHVKBMJP-SCSAIBSYSA-N 0 0 159.210 0.693 10 0 ACAERN COC(=O)C1=CCc2nc(C)nn2C1 211608592 168084440 /nfs/dbraw/zinc/08/44/40/168084440.db2.gz DQXODUYWNXJRSX-UHFFFAOYSA-N 0 0 193.206 0.242 10 0 ACAERN COC(=O)CCCCCNC=O 2524703 168084586 /nfs/dbraw/zinc/08/45/86/168084586.db2.gz CDVLOCLODOBFKE-UHFFFAOYSA-N 0 0 173.212 0.466 10 0 ACAERN COC(=O)CCC1OCCO1 15809777 168084666 /nfs/dbraw/zinc/08/46/66/168084666.db2.gz RHVXUZUXUAPMDA-UHFFFAOYSA-N 0 0 160.169 0.313 10 0 ACAERN COC(=O)CC(=O)C(C)=C(C)O 137742111 168084707 /nfs/dbraw/zinc/08/47/07/168084707.db2.gz XWWLSHHBTXONFF-RXMQYKEDSA-N 0 0 172.180 0.344 10 0 ACAERN COC(=O)CC1(C)COC1 95764006 168084746 /nfs/dbraw/zinc/08/47/46/168084746.db2.gz GYZCFDYLKZPJQA-UHFFFAOYSA-N 0 0 144.170 0.586 10 0 ACAERN COC(=O)CC1=CSC2=NCCN12 4228110 168084943 /nfs/dbraw/zinc/08/49/43/168084943.db2.gz CNPOYNTXXDLUSH-UHFFFAOYSA-N 0 0 198.247 0.809 10 0 ACAERN COC(=O)CCCNc1cnn(C)c1 82711617 168085414 /nfs/dbraw/zinc/08/54/14/168085414.db2.gz VHGXTEUTSYOYIM-UHFFFAOYSA-N 0 0 197.238 0.785 10 0 ACAERN COC(=O)CCC(=O)NC(C)(C)C 38523523 168085456 /nfs/dbraw/zinc/08/54/56/168085456.db2.gz ONTZRVAXSJLSEK-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN COC(=O)CCCF 2040644 168085765 /nfs/dbraw/zinc/08/57/65/168085765.db2.gz ZVGDFKFLRMGSFF-UHFFFAOYSA-N 0 0 120.123 0.909 10 0 ACAERN COC(=O)CC1CCN(C(C)=O)CC1 58826994 168085776 /nfs/dbraw/zinc/08/57/76/168085776.db2.gz HWGSBNNAUFOPEQ-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN COC(=O)CC1(C)OCCO1 36455809 168085963 /nfs/dbraw/zinc/08/59/63/168085963.db2.gz XQWIKJOOYPQOKU-UHFFFAOYSA-N 0 0 160.169 0.313 10 0 ACAERN COC(=O)CC1=CCOC1=O 39059837 168085990 /nfs/dbraw/zinc/08/59/90/168085990.db2.gz RMYFHWSKRKZMDP-UHFFFAOYSA-N 0 0 156.137 0.033 10 0 ACAERN COC(=O)CCC(N)=S 74413382 168086156 /nfs/dbraw/zinc/08/61/56/168086156.db2.gz OUUNHMLHORCVGV-UHFFFAOYSA-N 0 0 147.199 0.226 10 0 ACAERN COC(=O)CCC1(C)OCCO1 36420113 168086231 /nfs/dbraw/zinc/08/62/31/168086231.db2.gz XUKFOSIFGGLZJW-UHFFFAOYSA-N 0 0 174.196 0.703 10 0 in-vitro ACAERN COC(=O)CCC1=C(C)CNC1=O 196519262 168086246 /nfs/dbraw/zinc/08/62/46/168086246.db2.gz HWJBWZNFLMYTEM-UHFFFAOYSA-N 0 0 183.207 0.386 10 0 ACAERN COC(=O)CCNc1cnn(C)c1 82711338 168086402 /nfs/dbraw/zinc/08/64/02/168086402.db2.gz XAXCAWLIHPPMCB-UHFFFAOYSA-N 0 0 183.211 0.395 10 0 ACAERN COC(=O)CCN(C)c1ccncn1 50087428 168086566 /nfs/dbraw/zinc/08/65/66/168086566.db2.gz DENLXXQIIJIXCL-UHFFFAOYSA-N 0 0 195.222 0.476 10 0 ACAERN COC(=O)CCNC(=O)OC(C)C 44240854 168086724 /nfs/dbraw/zinc/08/67/24/168086724.db2.gz DBXXLKJYWJTVLX-UHFFFAOYSA-N 0 0 189.211 0.684 10 0 ACAERN COC(=O)CCN(C)Cc1ncno1 50068319 168086740 /nfs/dbraw/zinc/08/67/40/168086740.db2.gz SBFSDSUMTQCUJR-UHFFFAOYSA-N 0 0 199.210 0.065 10 0 ACAERN COC(=O)CCNc1ccc(N)nc1 41041084 168086934 /nfs/dbraw/zinc/08/69/34/168086934.db2.gz LVRCLLXHKNZORT-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN COC(=O)CCNCc1ncc[nH]1 49714818 168086958 /nfs/dbraw/zinc/08/69/58/168086958.db2.gz JHPNBQNLSHSQGF-UHFFFAOYSA-N 0 0 183.211 0.062 10 0 ACAERN COC(=O)CCN1CCO[C@@H](C)C1 20362260 168087030 /nfs/dbraw/zinc/08/70/30/168087030.db2.gz DTLXORFJHANQPZ-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)CCN(C)c1cnccn1 50087467 168087063 /nfs/dbraw/zinc/08/70/63/168087063.db2.gz VYDPYBGEJBFFNM-UHFFFAOYSA-N 0 0 195.222 0.476 10 0 ACAERN COC(=O)CCOCCOC(C)C 26516396 168087174 /nfs/dbraw/zinc/08/71/74/168087174.db2.gz VYDCABNNJRTTGJ-UHFFFAOYSA-N 0 0 190.239 0.991 10 0 ACAERN COC(=O)CCNN1CCCCC1 39234175 168087244 /nfs/dbraw/zinc/08/72/44/168087244.db2.gz QLUWBMDGLHYDGI-UHFFFAOYSA-N 0 0 186.255 0.540 10 0 ACAERN COC(=O)CCNCc1nc(C)no1 37980791 168087284 /nfs/dbraw/zinc/08/72/84/168087284.db2.gz LZXCGIBFEUFGRE-UHFFFAOYSA-N 0 0 199.210 0.031 10 0 ACAERN COC(=O)CCOCC1CC1 26515544 168087332 /nfs/dbraw/zinc/08/73/32/168087332.db2.gz ZODUIIWHOQINSY-UHFFFAOYSA-N 0 0 158.197 0.976 10 0 ACAERN COC(=O)CCN(C)Cc1ncon1 50067846 168087439 /nfs/dbraw/zinc/08/74/39/168087439.db2.gz NGILWQKYIXKEPF-UHFFFAOYSA-N 0 0 199.210 0.065 10 0 ACAERN COC(=O)CCNc1ccc(N)cn1 41041122 168087560 /nfs/dbraw/zinc/08/75/60/168087560.db2.gz AYLNCAIOSGNZAB-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN COC(=O)CCN(C)CC(F)F 50067721 168087634 /nfs/dbraw/zinc/08/76/34/168087634.db2.gz BCOKCVLEFFSZPC-UHFFFAOYSA-N 0 0 181.182 0.746 10 0 ACAERN COC(=O)CCCc1noc(CN)n1 73641143 168087678 /nfs/dbraw/zinc/08/76/78/168087678.db2.gz LCXUZXMIGGGLMM-UHFFFAOYSA-N 0 0 199.210 0.024 10 0 ACAERN COC(=O)CCNc1ncc(N)cn1 41041132 168087684 /nfs/dbraw/zinc/08/76/84/168087684.db2.gz JKZAXLMGQWXQNC-UHFFFAOYSA-N 0 0 196.210 0.034 10 0 ACAERN COC(=O)CCF 34617233 168087700 /nfs/dbraw/zinc/08/77/00/168087700.db2.gz MKQCXAWZBHOHBT-UHFFFAOYSA-N 0 0 106.096 0.519 10 0 ACAERN COC(=O)CCNC(=O)NC1CC1 49932725 168087758 /nfs/dbraw/zinc/08/77/58/168087758.db2.gz IYGUALDNBDEELW-UHFFFAOYSA-N 0 0 186.211 0.011 10 0 ACAERN COC(=O)CCNC(=O)n1ccnc1 41041254 168087775 /nfs/dbraw/zinc/08/77/75/168087775.db2.gz UYJKPIVZBXEJDC-UHFFFAOYSA-N 0 0 197.194 0.004 10 0 ACAERN COC(=O)CCN(C)Cc1ccno1 50067841 168087990 /nfs/dbraw/zinc/08/79/90/168087990.db2.gz VBSFSUKZZBUOBE-UHFFFAOYSA-N 0 0 198.222 0.670 10 0 ACAERN COC(=O)CCN(C)c1ncccn1 50087470 168088009 /nfs/dbraw/zinc/08/80/09/168088009.db2.gz WLXRVIJCZHDLHX-UHFFFAOYSA-N 0 0 195.222 0.476 10 0 ACAERN COC(=O)CCN(C)c1nccn1C 50607336 168088039 /nfs/dbraw/zinc/08/80/39/168088039.db2.gz LDEKGVNNXHQOJC-UHFFFAOYSA-N 0 0 197.238 0.419 10 0 ACAERN COC(=O)CCNc1ncccc1N 41043861 168088117 /nfs/dbraw/zinc/08/81/17/168088117.db2.gz CDACCQPOXRSCHP-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN COC(=O)CCNc1ccncn1 40863219 168088213 /nfs/dbraw/zinc/08/82/13/168088213.db2.gz IUJKROGOBDCDBM-UHFFFAOYSA-N 0 0 181.195 0.452 10 0 ACAERN COC(=O)CCN1CCO[C@H](C)C1 20362261 168088226 /nfs/dbraw/zinc/08/82/26/168088226.db2.gz DTLXORFJHANQPZ-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(=O)CCN1C(=O)CCCC1=O 35085125 168088265 /nfs/dbraw/zinc/08/82/65/168088265.db2.gz DBIRGFZSASARJY-UHFFFAOYSA-N 0 0 199.206 0.089 10 0 ACAERN COC(=O)CCN(C)C(=O)C=C(C)C 42278098 168088276 /nfs/dbraw/zinc/08/82/76/168088276.db2.gz TVUXYMRPGHSWFG-UHFFFAOYSA-N 0 0 199.250 0.974 10 0 ACAERN COC(=O)CN(C)c1cccc(N)c1 41023048 168088407 /nfs/dbraw/zinc/08/84/07/168088407.db2.gz KSADPKBBXUPISE-UHFFFAOYSA-N 0 0 194.234 0.878 10 0 ACAERN COC(=O)CC[C@@H](O)C(C)C 43373194 168088429 /nfs/dbraw/zinc/08/84/29/168088429.db2.gz FPALKOZUFMENIP-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)CC[C@@H](N)C(F)(F)F 21981513 168088507 /nfs/dbraw/zinc/08/85/07/168088507.db2.gz IBOCANBPOMFMNT-SCSAIBSYSA-N 0 0 185.145 0.829 10 0 ACAERN COC(=O)CC[C@@H]1CO1 138576335 168088534 /nfs/dbraw/zinc/08/85/34/168088534.db2.gz XCRNWWBUCYZWRL-RXMQYKEDSA-N 0 0 130.143 0.338 10 0 ACAERN COC(=O)CC[C@H](O)[C@H]1CCOC1 43373200 168088540 /nfs/dbraw/zinc/08/85/40/168088540.db2.gz DZXUCOUBCLRIMZ-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)CC[S@@](=O)C(C)C 40960100 168088572 /nfs/dbraw/zinc/08/85/72/168088572.db2.gz AAWUALWHVPSLPB-NSHDSACASA-N 0 0 178.253 0.707 10 0 ACAERN COC(=O)CN(C)C(=O)OC(C)C 44240763 168088623 /nfs/dbraw/zinc/08/86/23/168088623.db2.gz PISFZOXCIYEWDW-UHFFFAOYSA-N 0 0 189.211 0.636 10 0 ACAERN COC(=O)CC[C@@H](O)[C@@H]1CCOC1 43373199 168088639 /nfs/dbraw/zinc/08/86/39/168088639.db2.gz DZXUCOUBCLRIMZ-HTQZYQBOSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)CCc1cnoc1 45813980 168088680 /nfs/dbraw/zinc/08/86/80/168088680.db2.gz WLXZRMZEFSPRCQ-UHFFFAOYSA-N 0 0 155.153 0.780 10 0 ACAERN COC(=O)CC[S@](=O)CC(C)C 40958850 168088822 /nfs/dbraw/zinc/08/88/22/168088822.db2.gz NNWCRFRUZVKECY-GFCCVEGCSA-N 0 0 192.280 0.954 10 0 ACAERN COC(=O)CC[C@H](O)C(C)C 43373196 168088826 /nfs/dbraw/zinc/08/88/26/168088826.db2.gz FPALKOZUFMENIP-ZETCQYMHSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)CCn1cn[nH]c1=S 41041166 168088841 /nfs/dbraw/zinc/08/88/41/168088841.db2.gz QTAXVCHFLSVCSW-UHFFFAOYSA-N 0 0 187.224 0.504 10 0 ACAERN COC(=O)CC[S@@](=O)CC(C)C 40958852 168088865 /nfs/dbraw/zinc/08/88/65/168088865.db2.gz NNWCRFRUZVKECY-LBPRGKRZSA-N 0 0 192.280 0.954 10 0 ACAERN COC(=O)CN(C)c1cccc(C)n1 50069716 168088875 /nfs/dbraw/zinc/08/88/75/168088875.db2.gz UGWJANQGMUQGSH-UHFFFAOYSA-N 0 0 194.234 0.999 10 0 ACAERN COC(=O)CCn1ccnc1C=O 39074701 168088898 /nfs/dbraw/zinc/08/88/98/168088898.db2.gz UCXDEGKWHUBCMI-UHFFFAOYSA-N 0 0 182.179 0.259 10 0 ACAERN COC(=O)CN(C)c1ncccc1C 51041430 168088929 /nfs/dbraw/zinc/08/89/29/168088929.db2.gz ZNLJUHOQJCDCSS-UHFFFAOYSA-N 0 0 194.234 0.999 10 0 ACAERN COC(=O)CCc1nnc(C)s1 15446562 168088984 /nfs/dbraw/zinc/08/89/84/168088984.db2.gz KVVJSHZFDBTYFC-UHFFFAOYSA-N 0 0 186.236 0.952 10 0 ACAERN COC(=O)CC[C@H](N)C(F)(F)F 21981515 168089025 /nfs/dbraw/zinc/08/90/25/168089025.db2.gz IBOCANBPOMFMNT-BYPYZUCNSA-N 0 0 185.145 0.829 10 0 ACAERN COC(=O)CC[C@@H](O)c1cnn(C)c1 43373024 168089088 /nfs/dbraw/zinc/08/90/88/168089088.db2.gz CHBGMSQKPKNFRQ-MRVPVSSYSA-N 0 0 198.222 0.407 10 0 ACAERN COC(=O)CC[C@H](C)O 34601470 168089118 /nfs/dbraw/zinc/08/91/18/168089118.db2.gz ACHJFGYOUCOVQP-YFKPBYRVSA-N 0 0 132.159 0.320 10 0 ACAERN COC(=O)CCn1cccc1C=O 41041259 168089128 /nfs/dbraw/zinc/08/91/28/168089128.db2.gz VQNGWQPQSKMSHF-UHFFFAOYSA-N 0 0 181.191 0.864 10 0 ACAERN COC(=O)CC[C@H](O)C1CC1 43373204 168089150 /nfs/dbraw/zinc/08/91/50/168089150.db2.gz GMROHHOIXFRQTB-ZETCQYMHSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)CN(C)c1ccc(C)cn1 50069765 168089189 /nfs/dbraw/zinc/08/91/89/168089189.db2.gz RBWJXYXPEGYXNT-UHFFFAOYSA-N 0 0 194.234 0.999 10 0 ACAERN COC(=O)CN(C)c1ccncc1 50069775 168089251 /nfs/dbraw/zinc/08/92/51/168089251.db2.gz QKZSUAMYYIEBAA-UHFFFAOYSA-N 0 0 180.207 0.691 10 0 ACAERN COC(=O)CCSc1nc[nH]n1 20307146 168089254 /nfs/dbraw/zinc/08/92/54/168089254.db2.gz PVUHCINDBJWYDA-UHFFFAOYSA-N 0 0 187.224 0.460 10 0 ACAERN COC(=O)CC[C@H](O)[C@@H]1CCOC1 43373197 168089364 /nfs/dbraw/zinc/08/93/64/168089364.db2.gz DZXUCOUBCLRIMZ-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)CCn1cnc(C)cc1=O 40727954 168089510 /nfs/dbraw/zinc/08/95/10/168089510.db2.gz ZAHPGJVQKGWHTP-UHFFFAOYSA-N 0 0 196.206 0.115 10 0 ACAERN COC(=O)CN(C)c1ccncn1 50069733 168089529 /nfs/dbraw/zinc/08/95/29/168089529.db2.gz DUEVBGPMIVGXMA-UHFFFAOYSA-N 0 0 181.195 0.086 10 0 ACAERN COC(=O)CN(C)c1cc(C)ccn1 50069742 168089584 /nfs/dbraw/zinc/08/95/84/168089584.db2.gz MQNRGIASFJCLBK-UHFFFAOYSA-N 0 0 194.234 0.999 10 0 ACAERN COC(=O)CC[C@@H](O)[C@H]1CCOC1 43373202 168089650 /nfs/dbraw/zinc/08/96/50/168089650.db2.gz DZXUCOUBCLRIMZ-JGVFFNPUSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)CC[C@@H](O)C1CC1 43373205 168089664 /nfs/dbraw/zinc/08/96/64/168089664.db2.gz GMROHHOIXFRQTB-SSDOTTSWSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)CC[C@H]1CO1 136252296 168089709 /nfs/dbraw/zinc/08/97/09/168089709.db2.gz XCRNWWBUCYZWRL-YFKPBYRVSA-N 0 0 130.143 0.338 10 0 ACAERN COC(=O)CN(C)c1nccn1C 50607271 168089738 /nfs/dbraw/zinc/08/97/38/168089738.db2.gz UZHPQDIWMVWHFD-UHFFFAOYSA-N 0 0 183.211 0.029 10 0 ACAERN COC(=O)CC[S@](=O)C(C)C 40960097 168089746 /nfs/dbraw/zinc/08/97/46/168089746.db2.gz AAWUALWHVPSLPB-LLVKDONJSA-N 0 0 178.253 0.707 10 0 ACAERN COC(=O)CC[C@H](O)c1cnn(C)c1 43373026 168089792 /nfs/dbraw/zinc/08/97/92/168089792.db2.gz CHBGMSQKPKNFRQ-QMMMGPOBSA-N 0 0 198.222 0.407 10 0 ACAERN COC(=O)CN(C)c1ccc(F)cn1 50069729 168089798 /nfs/dbraw/zinc/08/97/98/168089798.db2.gz ZQNKCLZDYCQNCN-UHFFFAOYSA-N 0 0 198.197 0.830 10 0 ACAERN COC(=O)CCn1nc(C)nc1C 41050836 168089834 /nfs/dbraw/zinc/08/98/34/168089834.db2.gz YGPUYGVGICWEDB-UHFFFAOYSA-N 0 0 183.211 0.458 10 0 ACAERN COC(=O)CCn1cc(F)cn1 299889128 168089855 /nfs/dbraw/zinc/08/98/55/168089855.db2.gz DTTZOSRGUFZIBX-UHFFFAOYSA-N 0 0 172.159 0.585 10 0 ACAERN COC(=O)CCc1cc(C)n[nH]1 49804891 168089974 /nfs/dbraw/zinc/08/99/74/168089974.db2.gz YIOAFPWWGMDHOR-UHFFFAOYSA-N 0 0 168.196 0.824 10 0 ACAERN COC(=O)CCSCC(C)=O 34438959 168089989 /nfs/dbraw/zinc/08/99/89/168089989.db2.gz QPVZTPZFHHHVJB-UHFFFAOYSA-N 0 0 176.237 0.872 10 0 ACAERN COC(=O)CN(C)Cc1cnccn1 50047861 168090014 /nfs/dbraw/zinc/09/00/14/168090014.db2.gz XLWWOEYDXCOMCR-UHFFFAOYSA-N 0 0 195.222 0.081 10 0 ACAERN COC(=O)CCc1cc(N)on1 39113346 168090036 /nfs/dbraw/zinc/09/00/36/168090036.db2.gz XNJPJUXBARUQCC-UHFFFAOYSA-N 0 0 170.168 0.362 10 0 ACAERN COC(=O)CCc1ccnc(N)c1 169032968 168090100 /nfs/dbraw/zinc/09/01/00/168090100.db2.gz IBNAUSDWQSAQCY-UHFFFAOYSA-N 0 0 180.207 0.769 10 0 ACAERN COC(=O)CN(C)c1ccncc1N 42141527 168090213 /nfs/dbraw/zinc/09/02/13/168090213.db2.gz QDEHPORROIJUAT-UHFFFAOYSA-N 0 0 195.222 0.273 10 0 ACAERN COC(=O)CCSCCO 1640791 168090276 /nfs/dbraw/zinc/09/02/76/168090276.db2.gz OASNVZFMNAEIPP-UHFFFAOYSA-N 0 0 164.226 0.275 10 0 ACAERN COC(=O)CCc1nonc1C 1295972 168090304 /nfs/dbraw/zinc/09/03/04/168090304.db2.gz WFTCCNDGLPZKRV-UHFFFAOYSA-N 0 0 170.168 0.484 10 0 ACAERN COC(=O)CC[C@@H](C)O 34601471 168090326 /nfs/dbraw/zinc/09/03/26/168090326.db2.gz ACHJFGYOUCOVQP-RXMQYKEDSA-N 0 0 132.159 0.320 10 0 ACAERN COC(=O)CN1CCC[C@H](O)[C@H]1C 307110957 168090422 /nfs/dbraw/zinc/09/04/22/168090422.db2.gz HVSVZRVAANZXQB-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)CN1C[C@H]2CCC[C@H]21 307166112 168090447 /nfs/dbraw/zinc/09/04/47/168090447.db2.gz NZWOUPMJXCUDTJ-HTQZYQBOSA-N 0 0 169.224 0.644 10 0 ACAERN COC(=O)CN1CCC[C@@H](O)[C@@H]1C 307110952 168090454 /nfs/dbraw/zinc/09/04/54/168090454.db2.gz HVSVZRVAANZXQB-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)CN1C[C@@H]2CCC[C@@H]21 307166115 168090490 /nfs/dbraw/zinc/09/04/90/168090490.db2.gz NZWOUPMJXCUDTJ-YUMQZZPRSA-N 0 0 169.224 0.644 10 0 ACAERN COC(=O)CNCC1CCOCC1 52171692 168090497 /nfs/dbraw/zinc/09/04/97/168090497.db2.gz ZBBCTTFNCXETND-UHFFFAOYSA-N 0 0 187.239 0.176 10 0 ACAERN COC(=O)CN1C(=O)CC[C@H]1C 38632625 168090539 /nfs/dbraw/zinc/09/05/39/168090539.db2.gz WFZFJWWGEDTHMC-ZCFIWIBFSA-N 0 0 171.196 0.170 10 0 ACAERN COC(=O)CNC(=O)OCC(C)C 35153729 168090542 /nfs/dbraw/zinc/09/05/42/168090542.db2.gz NRYPMFLOLYAZEX-UHFFFAOYSA-N 0 0 189.211 0.542 10 0 ACAERN COC(=O)CNC(=O)C=C(C)C 32154458 168090544 /nfs/dbraw/zinc/09/05/44/168090544.db2.gz HQJXTLHTVWAWPO-UHFFFAOYSA-N 0 0 171.196 0.242 10 0 ACAERN COC(=O)CN1CCC[C@H](O)[C@@H]1C 307110963 168090562 /nfs/dbraw/zinc/09/05/62/168090562.db2.gz HVSVZRVAANZXQB-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)CN1C[C@H]2C=C[C@@H]1C2 169616076 168090642 /nfs/dbraw/zinc/09/06/42/168090642.db2.gz SJWKUTOHHBSROW-JGVFFNPUSA-N 0 0 167.208 0.420 10 0 ACAERN COC(=O)CN1[C@@H](C)C=C[C@H]1C 39058787 168090678 /nfs/dbraw/zinc/09/06/78/168090678.db2.gz BAQDEGUEPPIANY-OCAPTIKFSA-N 0 0 169.224 0.808 10 0 ACAERN COC(=O)CN1[C@@H](C)C[C@@H]1C 307186368 168090692 /nfs/dbraw/zinc/09/06/92/168090692.db2.gz UMXKNJBMYNCAKV-BQBZGAKWSA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)CN1CCOCC2(CC2)C1 335810216 168090709 /nfs/dbraw/zinc/09/07/09/168090709.db2.gz GVKLWGQCXMMARW-UHFFFAOYSA-N 0 0 199.250 0.272 10 0 ACAERN Cn1cc(C(=O)c2cnsn2)cn1 135253091 343957954 /nfs/dbraw/zinc/95/79/54/343957954.db2.gz NJZKBCXAPAKJCK-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN COC(=O)CN1C[C@@H](C)[C@H]1C 307328169 168090808 /nfs/dbraw/zinc/09/08/08/168090808.db2.gz JWDUWNMIDDTPDD-RNFRBKRXSA-N 0 0 157.213 0.500 10 0 ACAERN COC(=O)CN1CCC12CCC2 307743002 168090893 /nfs/dbraw/zinc/09/08/93/168090893.db2.gz LHWPBPADUYICEM-UHFFFAOYSA-N 0 0 169.224 0.788 10 0 ACAERN COC(=O)CN1C(=O)CCCCC1=O 35327391 168091006 /nfs/dbraw/zinc/09/10/06/168091006.db2.gz HIEZJYMBCJSIRF-UHFFFAOYSA-N 0 0 199.206 0.089 10 0 ACAERN COC(=O)CN1C(=O)CC[C@@H]1C 38632628 168091020 /nfs/dbraw/zinc/09/10/20/168091020.db2.gz WFZFJWWGEDTHMC-LURJTMIESA-N 0 0 171.196 0.170 10 0 ACAERN COC(=O)CN1[C@@H](C)C[C@H]1C 307186369 168091073 /nfs/dbraw/zinc/09/10/73/168091073.db2.gz UMXKNJBMYNCAKV-KNVOCYPGSA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)CN1CCS[C@@H](C)C1 122545550 168091091 /nfs/dbraw/zinc/09/10/91/168091091.db2.gz XSSXAKRYLWODHW-ZETCQYMHSA-N 0 0 189.280 0.597 10 0 ACAERN COC(=O)CNCC(C)(C)C 39058087 168091097 /nfs/dbraw/zinc/09/10/97/168091097.db2.gz TWXCQRHIIYNOAG-UHFFFAOYSA-N 0 0 159.229 0.795 10 0 ACAERN COC(=O)CNCCCn1ccnc1 42221155 168091121 /nfs/dbraw/zinc/09/11/21/168091121.db2.gz MUTOQGUOOGHPQF-UHFFFAOYSA-N 0 0 197.238 0.036 10 0 ACAERN COC(=O)CNC(=O)CCSC 35153750 168091271 /nfs/dbraw/zinc/09/12/71/168091271.db2.gz HEMSLBAVPFSKJD-UHFFFAOYSA-N 0 0 191.252 0.029 10 0 ACAERN COC(=O)CNC(=O)OC(C)C 44240760 168091284 /nfs/dbraw/zinc/09/12/84/168091284.db2.gz ZXUGSPNUJWTXFU-UHFFFAOYSA-N 0 0 175.184 0.294 10 0 ACAERN COC(=O)CN1[C@H](C)C[C@H]1C 307186370 168091295 /nfs/dbraw/zinc/09/12/95/168091295.db2.gz UMXKNJBMYNCAKV-RNFRBKRXSA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)CN1[C@@H](C)COC[C@H]1C 307125811 168091373 /nfs/dbraw/zinc/09/13/73/168091373.db2.gz CLHHYAVRYQFBHU-OCAPTIKFSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)CN1CC[C@@H]2OCC[C@@H]2C1 335420813 168091449 /nfs/dbraw/zinc/09/14/49/168091449.db2.gz AYXQQWCSJYCKER-BDAKNGLRSA-N 0 0 199.250 0.270 10 0 ACAERN COC(=O)CN1CC[C@@H](O)C1(C)C 307530261 168091535 /nfs/dbraw/zinc/09/15/35/168091535.db2.gz MDXUJMJJTXMWBC-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)CNC1CCC1 44479858 168091551 /nfs/dbraw/zinc/09/15/51/168091551.db2.gz UNASTWOKIGQPNH-UHFFFAOYSA-N 0 0 143.186 0.302 10 0 ACAERN COC(=O)CN1C[C@@H](C)[C@@H]1C 307328175 168091564 /nfs/dbraw/zinc/09/15/64/168091564.db2.gz JWDUWNMIDDTPDD-RQJHMYQMSA-N 0 0 157.213 0.500 10 0 ACAERN COC(=O)CNC1CCSCC1 35651874 168091577 /nfs/dbraw/zinc/09/15/77/168091577.db2.gz OYPQIGQEJMEVDM-UHFFFAOYSA-N 0 0 189.280 0.645 10 0 ACAERN COC(=O)CN1CCCOC1=O 222957855 168091583 /nfs/dbraw/zinc/09/15/83/168091583.db2.gz WEFMNLIWBBCCGO-UHFFFAOYSA-N 0 0 173.168 0.002 10 0 ACAERN COC(=O)CNCCOC(C)C 42222430 168091593 /nfs/dbraw/zinc/09/15/93/168091593.db2.gz IARYOQBHZAZMAJ-UHFFFAOYSA-N 0 0 175.228 0.174 10 0 ACAERN COC(=O)CN1C[C@@H]2C=C[C@H]1C2 12505705 168091632 /nfs/dbraw/zinc/09/16/32/168091632.db2.gz SJWKUTOHHBSROW-SFYZADRCSA-N 0 0 167.208 0.420 10 0 ACAERN COC(=O)CN1C[C@H](F)[C@H](F)C1 211642354 168091689 /nfs/dbraw/zinc/09/16/89/168091689.db2.gz IESUWVGTRTZZEJ-OLQVQODUSA-N 0 0 179.166 0.151 10 0 ACAERN COC(=O)CNCCc1ccccn1 20049752 168091743 /nfs/dbraw/zinc/09/17/43/168091743.db2.gz SVPPINHEOOXGNZ-UHFFFAOYSA-N 0 0 194.234 0.387 10 0 ACAERN COC(=O)CNCCc1ccco1 37978445 168091762 /nfs/dbraw/zinc/09/17/62/168091762.db2.gz APLXHGVDVVGKCB-UHFFFAOYSA-N 0 0 183.207 0.585 10 0 ACAERN COC(=O)CN1C[C@H](C)[C@H]1C 307328164 168091778 /nfs/dbraw/zinc/09/17/78/168091778.db2.gz JWDUWNMIDDTPDD-NKWVEPMBSA-N 0 0 157.213 0.500 10 0 ACAERN COC(=O)CNC(=O)SC 39058389 168091832 /nfs/dbraw/zinc/09/18/32/168091832.db2.gz RCSWUCWAUQNGLR-UHFFFAOYSA-N 0 0 163.198 0.232 10 0 ACAERN COC(=O)CN1[C@H](C)COC[C@H]1C 307125807 168091834 /nfs/dbraw/zinc/09/18/34/168091834.db2.gz CLHHYAVRYQFBHU-HTQZYQBOSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)CNCCC(C)C 19885294 168091839 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168093690 /nfs/dbraw/zinc/09/36/90/168093690.db2.gz FFBBPNDKNQSDDM-UHFFFAOYSA-N 0 0 180.207 0.344 10 0 ACAERN COC(=O)CNCc1ccccn1 19885716 168093700 /nfs/dbraw/zinc/09/37/00/168093700.db2.gz NOVRVWCSVXKTCW-UHFFFAOYSA-N 0 0 180.207 0.344 10 0 ACAERN COC(=O)COCCOC(C)C 26515929 168093707 /nfs/dbraw/zinc/09/37/07/168093707.db2.gz TTYGITMVKKIQJK-UHFFFAOYSA-N 0 0 176.212 0.601 10 0 ACAERN COC(=O)CNC[C@H]1CCCCO1 35151080 168093724 /nfs/dbraw/zinc/09/37/24/168093724.db2.gz QSMFDJVOTKWXNB-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN COC(=O)CN[C@@H]1CCCC[C@@H]1O 37690958 168093732 /nfs/dbraw/zinc/09/37/32/168093732.db2.gz QWVXYGCXCSBNRO-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN COC(=O)CNc1ccc(N)cn1 22147181 168093749 /nfs/dbraw/zinc/09/37/49/168093749.db2.gz UZULWHGMDQYMJF-UHFFFAOYSA-N 0 0 181.195 0.249 10 0 ACAERN COC(=O)COc1cc(N)cc(O)c1 39090647 168093836 /nfs/dbraw/zinc/09/38/36/168093836.db2.gz OUQBSIKBUNBAGM-UHFFFAOYSA-N 0 0 197.190 0.526 10 0 ACAERN COC(=O)CNc1cc(C)[nH]n1 72416183 168093857 /nfs/dbraw/zinc/09/38/57/168093857.db2.gz YWPCIEVAFNWLMS-UHFFFAOYSA-N 0 0 169.184 0.303 10 0 ACAERN COC(=O)COc1ccc(C)nc1N 50440879 168093863 /nfs/dbraw/zinc/09/38/63/168093863.db2.gz LSXCPIWUSFJFBH-UHFFFAOYSA-N 0 0 196.206 0.524 10 0 ACAERN COC(=O)CNCc1ccc(C)o1 19885284 168093881 /nfs/dbraw/zinc/09/38/81/168093881.db2.gz WHVNOVZEXRAZKW-UHFFFAOYSA-N 0 0 183.207 0.851 10 0 ACAERN COC(=O)COc1cccnc1N 26516074 168093884 /nfs/dbraw/zinc/09/38/84/168093884.db2.gz DTXVYHMWFDOFCJ-UHFFFAOYSA-N 0 0 182.179 0.216 10 0 ACAERN COC(=O)CN[C@@H](C)Cn1ccnc1 49235660 168093895 /nfs/dbraw/zinc/09/38/95/168093895.db2.gz SUSVEIQXEPJYMR-QMMMGPOBSA-N 0 0 197.238 0.034 10 0 ACAERN COC(=O)CN[C@@H]1CCSC1 96288870 168093905 /nfs/dbraw/zinc/09/39/05/168093905.db2.gz ZPSNTXUFEATBCB-ZCFIWIBFSA-N 0 0 175.253 0.255 10 0 ACAERN COC(=O)CNc1ccc(C)cn1 21502112 168093914 /nfs/dbraw/zinc/09/39/14/168093914.db2.gz OOIAKNHQNYCTIP-UHFFFAOYSA-N 0 0 180.207 0.975 10 0 ACAERN COC(=O)CSCN1CC1 31719696 168093920 /nfs/dbraw/zinc/09/39/20/168093920.db2.gz IWSSVGPLRQNHHO-UHFFFAOYSA-N 0 0 161.226 0.166 10 0 ACAERN COC(=O)CNc1c(C)nn(C)c1C 82711055 168093931 /nfs/dbraw/zinc/09/39/31/168093931.db2.gz ZRYPMLDRAUNGOO-UHFFFAOYSA-N 0 0 197.238 0.622 10 0 ACAERN COC(=O)CNCc1cccnc1 19885277 168093941 /nfs/dbraw/zinc/09/39/41/168093941.db2.gz XPHALKXQRYRLLY-UHFFFAOYSA-N 0 0 180.207 0.344 10 0 ACAERN COC(=O)CNc1cnn(C)c1 82711054 168093976 /nfs/dbraw/zinc/09/39/76/168093976.db2.gz VCNZTOCPGBEUJM-UHFFFAOYSA-N 0 0 169.184 0.005 10 0 ACAERN COC(=O)CNc1ccc(F)cn1 41045316 168093982 /nfs/dbraw/zinc/09/39/82/168093982.db2.gz MYWJPZSFBQNZPW-UHFFFAOYSA-N 0 0 184.170 0.806 10 0 ACAERN COC(=O)CN[C@@H]1CCCSC1 61570646 168093996 /nfs/dbraw/zinc/09/39/96/168093996.db2.gz LULFEGUABBBPJD-SSDOTTSWSA-N 0 0 189.280 0.645 10 0 ACAERN COC(=O)COc1ccc(N)c(F)c1 43472228 168094026 /nfs/dbraw/zinc/09/40/26/168094026.db2.gz YECZIPOZQSNTTA-UHFFFAOYSA-N 0 0 199.181 0.960 10 0 ACAERN COC(=O)CNc1ccnc(C)n1 54935708 168094040 /nfs/dbraw/zinc/09/40/40/168094040.db2.gz SFOCMJGOZCVKQY-UHFFFAOYSA-N 0 0 181.195 0.370 10 0 ACAERN COC(=O)COc1c(C)[nH]ccc1=O 8715279 168094056 /nfs/dbraw/zinc/09/40/56/168094056.db2.gz SUNBRFLBFDIFQV-UHFFFAOYSA-N 0 0 197.190 0.235 10 0 ACAERN COC(=O)CN[C@H]1CCC[C@H]1OC 50373628 168094085 /nfs/dbraw/zinc/09/40/85/168094085.db2.gz WBOSBJDNIUZVCG-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)CNc1nccn1C 50605695 168094101 /nfs/dbraw/zinc/09/41/01/168094101.db2.gz XJKVQBXGYZKJDG-UHFFFAOYSA-N 0 0 169.184 0.005 10 0 ACAERN COC(=O)CNc1cc(F)ccc1N 52119238 168094107 /nfs/dbraw/zinc/09/41/07/168094107.db2.gz UBIVRMUPYCTAMJ-UHFFFAOYSA-N 0 0 198.197 0.993 10 0 ACAERN COC(=O)CNc1cc(C)nc(C)n1 37498722 168094123 /nfs/dbraw/zinc/09/41/23/168094123.db2.gz HDDNCSRNDQPXRV-UHFFFAOYSA-N 0 0 195.222 0.678 10 0 ACAERN COC(=O)CNCc1ccnc(C)n1 38038077 168094129 /nfs/dbraw/zinc/09/41/29/168094129.db2.gz QSILYUYIIKLFDU-UHFFFAOYSA-N 0 0 195.222 0.048 10 0 ACAERN COC(=O)CNc1cccnn1 52815905 168094138 /nfs/dbraw/zinc/09/41/38/168094138.db2.gz AMGXFBSFSCUQIQ-UHFFFAOYSA-N 0 0 167.168 0.062 10 0 ACAERN COC(=O)COc1ccc(F)cc1N 52064684 168094158 /nfs/dbraw/zinc/09/41/58/168094158.db2.gz OWSBTXQTXLTVHT-UHFFFAOYSA-N 0 0 199.181 0.960 10 0 ACAERN COC(=O)CN[C@@H]1C[C@H]1C 52287951 168094161 /nfs/dbraw/zinc/09/41/61/168094161.db2.gz MQJBCXWTQINATF-PHDIDXHHSA-N 0 0 143.186 0.157 10 0 ACAERN COC(=O)CNc1ccc(N)nc1 20383276 168094178 /nfs/dbraw/zinc/09/41/78/168094178.db2.gz LBGFLZDHYPHZRO-UHFFFAOYSA-N 0 0 181.195 0.249 10 0 ACAERN COCCS[C@@H](C)CO 135276343 343957961 /nfs/dbraw/zinc/95/79/61/343957961.db2.gz CZUSFZDLNFUJBI-LURJTMIESA-N 0 0 150.243 0.747 10 0 ACAERN COC(=O)C[C@@H](F)C(=O)OC 39119467 168094258 /nfs/dbraw/zinc/09/42/58/168094258.db2.gz PXKPHERWNIYQNN-SCSAIBSYSA-N 0 0 164.132 0.061 10 0 ACAERN COC(=O)CSc1ccncc1N 37190200 168094300 /nfs/dbraw/zinc/09/43/00/168094300.db2.gz GVKDLGIZZTWLPG-UHFFFAOYSA-N 0 0 198.247 0.929 10 0 ACAERN COC(=O)C[C@H](C)N1CCC(=O)CC1 41671668 168094362 /nfs/dbraw/zinc/09/43/62/168094362.db2.gz GTYURGUHTFRQOQ-QMMMGPOBSA-N 0 0 199.250 0.603 10 0 ACAERN COC(=O)C[C@@H](C)C(C)=O 6036112 168094438 /nfs/dbraw/zinc/09/44/38/168094438.db2.gz DPWCQWVJGUAQCY-RXMQYKEDSA-N 0 0 144.170 0.775 10 0 ACAERN COC(=O)C[C@@H]1CCC(=O)N1C 34326855 168094471 /nfs/dbraw/zinc/09/44/71/168094471.db2.gz RAPGWBWOZSWEHJ-LURJTMIESA-N 0 0 171.196 0.170 10 0 ACAERN COC(=O)CS[C@H]1CCC[C@@H]1O 37489736 168094498 /nfs/dbraw/zinc/09/44/98/168094498.db2.gz YIFYDXLYYWJSSD-BQBZGAKWSA-N 0 0 190.264 0.806 10 0 ACAERN COC(=O)CSc1ccnc(N)n1 58825625 168094517 /nfs/dbraw/zinc/09/45/17/168094517.db2.gz BUONBQVBLPCYBE-UHFFFAOYSA-N 0 0 199.235 0.324 10 0 ACAERN COC(=O)C[C@@H](C)[S@](C)=O 40960379 168094531 /nfs/dbraw/zinc/09/45/31/168094531.db2.gz XVTGQMLBMRLBPQ-GPXNAGAYSA-N 0 0 164.226 0.317 10 0 ACAERN COC(=O)C[C@@H](C)[C@H](C)O 43370051 168094559 /nfs/dbraw/zinc/09/45/59/168094559.db2.gz LBRGGUAIZNMPSC-RITPCOANSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)CSc1ncccc1N 37191023 168094587 /nfs/dbraw/zinc/09/45/87/168094587.db2.gz VCHSXBSMDDLEET-UHFFFAOYSA-N 0 0 198.247 0.929 10 0 ACAERN COC(=O)C[C@H](C)N1CC1 6020374 168094595 /nfs/dbraw/zinc/09/45/95/168094595.db2.gz MHUKXKGWSSWCHA-LURJTMIESA-N 0 0 143.186 0.254 10 0 ACAERN COC(=O)C[C@@H](C)[C@H](O)C1CC1 43370413 168094617 /nfs/dbraw/zinc/09/46/17/168094617.db2.gz PXTRATPPALHZMI-MUWHJKNJSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)CSc1ccc(N)cn1 11757352 168094638 /nfs/dbraw/zinc/09/46/38/168094638.db2.gz DVSRXZIGCMQYPQ-UHFFFAOYSA-N 0 0 198.247 0.929 10 0 ACAERN COC(=O)C[C@@H](O)c1cnccn1 95076181 168094664 /nfs/dbraw/zinc/09/46/64/168094664.db2.gz RUFAPBNOBXDBJX-SSDOTTSWSA-N 0 0 182.179 0.073 10 0 ACAERN COC(=O)CSc1ccc(N)nc1 37117018 168094676 /nfs/dbraw/zinc/09/46/76/168094676.db2.gz LZYDDMRUNJWKDR-UHFFFAOYSA-N 0 0 198.247 0.929 10 0 ACAERN COC(=O)C[C@@H](C)[C@@H](C)O 43370049 168094732 /nfs/dbraw/zinc/09/47/32/168094732.db2.gz LBRGGUAIZNMPSC-PHDIDXHHSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)CS[C@@H]1CCC[C@H]1O 37489737 168094825 /nfs/dbraw/zinc/09/48/25/168094825.db2.gz YIFYDXLYYWJSSD-RNFRBKRXSA-N 0 0 190.264 0.806 10 0 ACAERN COC(=O)C[C@H](C)CO 14489034 168094950 /nfs/dbraw/zinc/09/49/50/168094950.db2.gz KHAOBYSGIZKAMB-YFKPBYRVSA-N 0 0 132.159 0.178 10 0 ACAERN COC(=O)C[C@@H](C)N1CC1 6036114 168094953 /nfs/dbraw/zinc/09/49/53/168094953.db2.gz MHUKXKGWSSWCHA-ZCFIWIBFSA-N 0 0 143.186 0.254 10 0 ACAERN COC(=O)CSc1cnn(C)c1 42405811 168094962 /nfs/dbraw/zinc/09/49/62/168094962.db2.gz GQHCTQDMODEFAP-UHFFFAOYSA-N 0 0 186.236 0.685 10 0 ACAERN COC(=O)C[C@@H](C)C1OCCO1 49805146 168094992 /nfs/dbraw/zinc/09/49/92/168094992.db2.gz SKTNFEGIQCIBFC-ZCFIWIBFSA-N 0 0 174.196 0.559 10 0 ACAERN COC(=O)CSc1cc(N)ccn1 43569733 168095360 /nfs/dbraw/zinc/09/53/60/168095360.db2.gz LEUBJWILPWUAPC-UHFFFAOYSA-N 0 0 198.247 0.929 10 0 ACAERN COC(=O)CSc1ccc[n+]([O-])c1 204934306 168095577 /nfs/dbraw/zinc/09/55/77/168095577.db2.gz BGBXQBWTQYCFPI-UHFFFAOYSA-N 0 0 199.231 0.585 10 0 ACAERN COC(=O)CSc1ncc(N)cn1 40456264 168095638 /nfs/dbraw/zinc/09/56/38/168095638.db2.gz VHNMMIQCQPKNIT-UHFFFAOYSA-N 0 0 199.235 0.324 10 0 ACAERN COC(=O)C[C@@H]1CC(C)(C)OC1=O 104845309 168095682 /nfs/dbraw/zinc/09/56/82/168095682.db2.gz RMDHXVYTKNCSSM-ZCFIWIBFSA-N 0 0 186.207 0.891 10 0 ACAERN COC(=O)CSc1cc[n+]([O-])cc1 211764771 168095695 /nfs/dbraw/zinc/09/56/95/168095695.db2.gz GADGUMKWDHYYQC-UHFFFAOYSA-N 0 0 199.231 0.585 10 0 ACAERN COC(=O)C[C@@H](C)N1CCC(=O)CC1 41671671 168095753 /nfs/dbraw/zinc/09/57/53/168095753.db2.gz GTYURGUHTFRQOQ-MRVPVSSYSA-N 0 0 199.250 0.603 10 0 ACAERN COC(=O)C[C@H](C)C1OCCO1 49805145 168095777 /nfs/dbraw/zinc/09/57/77/168095777.db2.gz SKTNFEGIQCIBFC-LURJTMIESA-N 0 0 174.196 0.559 10 0 ACAERN COC(=O)CS[C@H]1CCC[C@H]1O 37489738 168095837 /nfs/dbraw/zinc/09/58/37/168095837.db2.gz YIFYDXLYYWJSSD-RQJHMYQMSA-N 0 0 190.264 0.806 10 0 ACAERN COC(=O)CS[C@@H]1CCC[C@@H]1O 37489735 168095853 /nfs/dbraw/zinc/09/58/53/168095853.db2.gz YIFYDXLYYWJSSD-NKWVEPMBSA-N 0 0 190.264 0.806 10 0 ACAERN COC(=O)C[C@@H](C)CO 14489033 168095865 /nfs/dbraw/zinc/09/58/65/168095865.db2.gz KHAOBYSGIZKAMB-RXMQYKEDSA-N 0 0 132.159 0.178 10 0 ACAERN COC(=O)C[C@H](C)C(C)=O 6020372 168095896 /nfs/dbraw/zinc/09/58/96/168095896.db2.gz DPWCQWVJGUAQCY-YFKPBYRVSA-N 0 0 144.170 0.775 10 0 ACAERN COC(=O)C[C@@H](C)[C@@H](O)C1CC1 43370415 168095900 /nfs/dbraw/zinc/09/59/00/168095900.db2.gz PXTRATPPALHZMI-HZGVNTEJSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)C[C@@H](C)[S@@](C)=O 40960384 168095907 /nfs/dbraw/zinc/09/59/07/168095907.db2.gz XVTGQMLBMRLBPQ-FWOIEVBISA-N 0 0 164.226 0.317 10 0 ACAERN COC(=O)CSc1nccc(N)n1 126205950 168095939 /nfs/dbraw/zinc/09/59/39/168095939.db2.gz VBPUWWGCJVKSNP-UHFFFAOYSA-N 0 0 199.235 0.324 10 0 ACAERN COC(=O)C[S@@](=O)C(C)(C)C 28630906 168096109 /nfs/dbraw/zinc/09/61/09/168096109.db2.gz FNKUVQOHGVYFIC-NSHDSACASA-N 0 0 178.253 0.707 10 0 ACAERN COC(=O)C[S@](=O)C(C)C 40960091 168096137 /nfs/dbraw/zinc/09/61/37/168096137.db2.gz IBFIEVJKOCYWDG-SNVBAGLBSA-N 0 0 164.226 0.317 10 0 ACAERN COC(=O)Cc1ccc(O)c(CO)c1 75598853 168096143 /nfs/dbraw/zinc/09/61/43/168096143.db2.gz VLCGOOAWDQSVFA-UHFFFAOYSA-N 0 0 196.202 0.600 10 0 ACAERN COC(=O)C[S@@](=O)C(C)C 40960094 168096278 /nfs/dbraw/zinc/09/62/78/168096278.db2.gz IBFIEVJKOCYWDG-JTQLQIEISA-N 0 0 164.226 0.317 10 0 ACAERN COC(=O)C[S@](=O)CC(C)C 40958847 168096479 /nfs/dbraw/zinc/09/64/79/168096479.db2.gz RKGUVZLGKVQWFW-NSHDSACASA-N 0 0 178.253 0.564 10 0 ACAERN COC(=O)Cc1cc(C)n(C)n1 66346938 168096558 /nfs/dbraw/zinc/09/65/58/168096558.db2.gz VSVCCXBCUOTZLB-UHFFFAOYSA-N 0 0 168.196 0.444 10 0 ACAERN COC(=O)C[C@H](C)[C@H](O)C1CC1 43370412 168096652 /nfs/dbraw/zinc/09/66/52/168096652.db2.gz PXTRATPPALHZMI-RCOVLWMOSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)Cc1cc(O)ccc1O 13339692 168096659 /nfs/dbraw/zinc/09/66/59/168096659.db2.gz ULASCVJUGWDMFN-UHFFFAOYSA-N 0 0 182.175 0.813 10 0 ACAERN COC(=O)Cc1[nH]nc2ncccc12 204080739 168096717 /nfs/dbraw/zinc/09/67/17/168096717.db2.gz HDEPUMNTJJOYKD-UHFFFAOYSA-N 0 0 191.190 0.673 10 0 ACAERN COC(=O)C[S@@](=O)CC(C)C 40958849 168096756 /nfs/dbraw/zinc/09/67/56/168096756.db2.gz RKGUVZLGKVQWFW-LLVKDONJSA-N 0 0 178.253 0.564 10 0 ACAERN COC(=O)C[C@H]1CC(C)(C)OC1=O 104845306 168096762 /nfs/dbraw/zinc/09/67/62/168096762.db2.gz RMDHXVYTKNCSSM-LURJTMIESA-N 0 0 186.207 0.891 10 0 ACAERN COC(=O)C[C@H](C)[C@@H](C)O 43370048 168096848 /nfs/dbraw/zinc/09/68/48/168096848.db2.gz LBRGGUAIZNMPSC-NTSWFWBYSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)C[S@](=O)C(C)(C)C 404773 168096954 /nfs/dbraw/zinc/09/69/54/168096954.db2.gz FNKUVQOHGVYFIC-LLVKDONJSA-N 0 0 178.253 0.707 10 0 ACAERN COC(=O)C[C@H]1CCC(=O)N1C 34326857 168097105 /nfs/dbraw/zinc/09/71/05/168097105.db2.gz RAPGWBWOZSWEHJ-ZCFIWIBFSA-N 0 0 171.196 0.170 10 0 ACAERN COC(=O)C[C@H](C)[C@H](C)O 43370050 168097141 /nfs/dbraw/zinc/09/71/41/168097141.db2.gz LBRGGUAIZNMPSC-WDSKDSINSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)Cc1cc(N)cc(O)c1 95616510 168097193 /nfs/dbraw/zinc/09/71/93/168097193.db2.gz IUQHCRSNAOFKQP-UHFFFAOYSA-N 0 0 181.191 0.690 10 0 ACAERN COC(=O)C[C@H](C)[S@](C)=O 40960376 168097250 /nfs/dbraw/zinc/09/72/50/168097250.db2.gz XVTGQMLBMRLBPQ-XUOSJQGZSA-N 0 0 164.226 0.317 10 0 ACAERN COC(=O)Cc1c(C)ncnc1C 26470810 168097252 /nfs/dbraw/zinc/09/72/52/168097252.db2.gz UNUOMFAIZKLMME-UHFFFAOYSA-N 0 0 180.207 0.809 10 0 ACAERN COC(=O)C[C@H](C)[S@@](C)=O 40960382 168097254 /nfs/dbraw/zinc/09/72/54/168097254.db2.gz XVTGQMLBMRLBPQ-RRAGMBSWSA-N 0 0 164.226 0.317 10 0 ACAERN COC(=O)Cc1[nH]cnc1C 150285370 168097272 /nfs/dbraw/zinc/09/72/72/168097272.db2.gz OYHIUXSAHLNQQI-UHFFFAOYSA-N 0 0 154.169 0.434 10 0 ACAERN COC(=O)C[C@H](C)[C@@H](O)C1CC1 43370414 168097288 /nfs/dbraw/zinc/09/72/88/168097288.db2.gz PXTRATPPALHZMI-IMTBSYHQSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)C[C@H]1C=C[C@H](O)C1 34235402 168097330 /nfs/dbraw/zinc/09/73/30/168097330.db2.gz SOVNDLFKPGLMEE-BQBZGAKWSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)C[C@H]1C[C@H]2C[C@@H]1CC(=O)O2 45813822 168097448 /nfs/dbraw/zinc/09/74/48/168097448.db2.gz CGLAYQDWBWSPQV-PRJMDXOYSA-N 0 0 198.218 0.891 10 0 ACAERN COC(=O)C[C@H](F)C(=O)OC 39119465 168097455 /nfs/dbraw/zinc/09/74/55/168097455.db2.gz PXKPHERWNIYQNN-BYPYZUCNSA-N 0 0 164.132 0.061 10 0 ACAERN COC(=O)C[C@H](O)c1cnccn1 95076180 168097482 /nfs/dbraw/zinc/09/74/82/168097482.db2.gz RUFAPBNOBXDBJX-ZETCQYMHSA-N 0 0 182.179 0.073 10 0 ACAERN COC(=O)Cc1c(C)nc(N)nc1C 26470909 168097506 /nfs/dbraw/zinc/09/75/06/168097506.db2.gz ZYKXTTDHDGCEPE-UHFFFAOYSA-N 0 0 195.222 0.391 10 0 ACAERN COC(=O)Cc1cn2[nH]cc(C)c2n1 82823142 168097865 /nfs/dbraw/zinc/09/78/65/168097865.db2.gz ZWIGYSTYGUOERJ-UHFFFAOYSA-N 0 0 193.206 0.686 10 0 ACAERN COC(=O)Cn1ccc(=O)cc1 61627701 168098003 /nfs/dbraw/zinc/09/80/03/168098003.db2.gz GMQGHGOGMAJQDZ-UHFFFAOYSA-N 0 0 167.164 0.021 10 0 ACAERN COC(=O)Cn1nc(C)c(C)c1C 40729184 168098029 /nfs/dbraw/zinc/09/80/29/168098029.db2.gz BYEFIQUKLRVYEM-UHFFFAOYSA-N 0 0 182.223 0.981 10 0 ACAERN COC(=O)N(C)C[C@@H](C)O 51820170 168098072 /nfs/dbraw/zinc/09/80/72/168098072.db2.gz 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168100055 /nfs/dbraw/zinc/10/00/55/168100055.db2.gz JVSIJJSLCQHHMW-UHFFFAOYSA-N 0 0 173.168 0.000 10 0 ACAERN COC(=O)N1CCC[C@@H](O)[C@@H]1OC 39126055 168100125 /nfs/dbraw/zinc/10/01/25/168100125.db2.gz DJRYALBYEIRBKU-RQJHMYQMSA-N 0 0 189.211 0.182 10 0 ACAERN COC(=O)N1CCC=C[C@H]1OC 34454985 168100151 /nfs/dbraw/zinc/10/01/51/168100151.db2.gz GUJONRXISVYHIG-SSDOTTSWSA-N 0 0 171.196 0.987 10 0 ACAERN COC(=O)N1CC=C[C@H]1CC(C)=O 38292835 168100165 /nfs/dbraw/zinc/10/01/65/168100165.db2.gz YTPOBPZFNLWDIL-QMMMGPOBSA-N 0 0 183.207 0.972 10 0 ACAERN COC(=O)N1CCCC[C@@H]1O 39088188 168100180 /nfs/dbraw/zinc/10/01/80/168100180.db2.gz KIXYLXNEZICNFK-LURJTMIESA-N 0 0 159.185 0.557 10 0 ACAERN COC(=O)N1CC[C@@H](C)[C@H]1O 200612885 168100190 /nfs/dbraw/zinc/10/01/90/168100190.db2.gz KHCZTJMBZNRHLM-PHDIDXHHSA-N 0 0 159.185 0.413 10 0 ACAERN COC(=O)N1CCC[C@H]1C(C)(C)O 32156622 168100199 /nfs/dbraw/zinc/10/01/99/168100199.db2.gz FMNZUSXAHBAPNO-ZETCQYMHSA-N 0 0 187.239 0.988 10 0 ACAERN COC(=O)N1CCOC1=O 39087555 168100247 /nfs/dbraw/zinc/10/02/47/168100247.db2.gz YKQMSUMRGNIIAV-UHFFFAOYSA-N 0 0 145.114 0.205 10 0 ACAERN COC(=O)N1CCC[C@H](O)[C@@H]1OC 39126057 168100265 /nfs/dbraw/zinc/10/02/65/168100265.db2.gz DJRYALBYEIRBKU-BQBZGAKWSA-N 0 0 189.211 0.182 10 0 ACAERN COC(=O)N1CC[C@@H](O)C1(C)C 39139201 168100317 /nfs/dbraw/zinc/10/03/17/168100317.db2.gz DFMBIENZYOKGDV-ZCFIWIBFSA-N 0 0 173.212 0.598 10 0 ACAERN COC(=O)N1C(=O)N[C@@H]2CCC[C@H]21 39126226 168100329 /nfs/dbraw/zinc/10/03/29/168100329.db2.gz JMTPQJFDGHLQKW-PHDIDXHHSA-N 0 0 184.195 0.699 10 0 ACAERN COC(=O)N1C=CC[C@H]1CO 39088030 168100344 /nfs/dbraw/zinc/10/03/44/168100344.db2.gz IAPZFALZKLLBCN-LURJTMIESA-N 0 0 157.169 0.333 10 0 ACAERN COC(=O)N1CCC[C@H]1CO 39081291 168100377 /nfs/dbraw/zinc/10/03/77/168100377.db2.gz LXEVWVMXUCHVCO-LURJTMIESA-N 0 0 159.185 0.210 10 0 in-vitro ACAERN COC(=O)N1C[C@H]2C=C[C@H]21 104840794 168100391 /nfs/dbraw/zinc/10/03/91/168100391.db2.gz JZSKXVJDWFYULO-PHDIDXHHSA-N 0 0 139.154 0.623 10 0 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ACAERN COC(=O)Nc1cc[nH]n1 42414593 168104169 /nfs/dbraw/zinc/10/41/69/168104169.db2.gz WBFHILNTAKJSMA-UHFFFAOYSA-N 0 0 141.130 0.588 10 0 ACAERN COC(=O)[C@@H](C)CC1OCCO1 49805149 168104223 /nfs/dbraw/zinc/10/42/23/168104223.db2.gz KIBBUUBRDFTRBI-LURJTMIESA-N 0 0 174.196 0.559 10 0 ACAERN COC(=O)Nc1ccc(N)nc1 61680621 168104229 /nfs/dbraw/zinc/10/42/29/168104229.db2.gz OWDDWSUXSVWPRL-UHFFFAOYSA-N 0 0 167.168 0.842 10 0 ACAERN COC(=O)Nc1ccc(C(N)=O)cc1 6126167 168104319 /nfs/dbraw/zinc/10/43/19/168104319.db2.gz ABIBALAQBNFJBP-UHFFFAOYSA-N 0 0 194.190 0.964 10 0 ACAERN COC(=O)Nc1cn[nH]c1 35764548 168104325 /nfs/dbraw/zinc/10/43/25/168104325.db2.gz IXRFKKPDDOQWRF-UHFFFAOYSA-N 0 0 141.130 0.588 10 0 ACAERN COC(=O)Nc1cnn2cc[nH]c12 39074652 168104373 /nfs/dbraw/zinc/10/43/73/168104373.db2.gz TVTBUVCLLVWLSO-UHFFFAOYSA-N 0 0 180.167 0.841 10 0 ACAERN COC(=O)Nc1nc(C)nc(OC)n1 34289253 168104380 /nfs/dbraw/zinc/10/43/80/168104380.db2.gz XQMZVQDXIBHYIG-UHFFFAOYSA-N 0 0 198.182 0.367 10 0 ACAERN COC(=O)Nc1ncccc1N 39648800 168104445 /nfs/dbraw/zinc/10/44/45/168104445.db2.gz POTHGLLYXHKDBZ-UHFFFAOYSA-N 0 0 167.168 0.842 10 0 ACAERN COC(=O)N[C@H]1C=C[C@H](C)CO1 196536784 168104483 /nfs/dbraw/zinc/10/44/83/168104483.db2.gz ZRTUTWDTMOTXEQ-NKWVEPMBSA-N 0 0 171.196 0.891 10 0 ACAERN COC(=O)Nc1ccnc(=O)[nH]1 36455898 168104563 /nfs/dbraw/zinc/10/45/63/168104563.db2.gz KMMWAHUVHLDHLI-UHFFFAOYSA-N 0 0 169.140 0.361 10 0 ACAERN COC(=O)Nc1ccncc1N 36419890 168104643 /nfs/dbraw/zinc/10/46/43/168104643.db2.gz WADZRHBGMFVDKY-UHFFFAOYSA-N 0 0 167.168 0.842 10 0 ACAERN COC(=O)N[C@H](CO)CC(C)C 40794244 168104676 /nfs/dbraw/zinc/10/46/76/168104676.db2.gz WTIDGXRQZDYKPC-ZETCQYMHSA-N 0 0 175.228 0.749 10 0 ACAERN COC(=O)[C@@H](C)CNCC(F)(F)F 35133369 168104900 /nfs/dbraw/zinc/10/49/00/168104900.db2.gz HTWMYARHTYGRQA-YFKPBYRVSA-N 0 0 199.172 0.947 10 0 ACAERN COC(=O)[C@@H](C)Oc1ncccc1O 39117151 168104969 /nfs/dbraw/zinc/10/49/69/168104969.db2.gz FRGJABAOFLZYDU-ZCFIWIBFSA-N 0 0 197.190 0.728 10 0 ACAERN COC(=O)[C@@H](C)CN1CCC(=O)CC1 41635253 168104995 /nfs/dbraw/zinc/10/49/95/168104995.db2.gz DPKWNPWAUBBOCS-QMMMGPOBSA-N 0 0 199.250 0.460 10 0 ACAERN COC(=O)[C@@H](C)NCCCCCO 51021097 168105031 /nfs/dbraw/zinc/10/50/31/168105031.db2.gz NCDCLJMUQDZVHX-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN COC(=O)[C@@H](C)N[C@H]1CCC[C@@H]1O 49360261 168105080 /nfs/dbraw/zinc/10/50/80/168105080.db2.gz TXZCGKRUYBXNCC-CSMHCCOUSA-N 0 0 187.239 0.051 10 0 ACAERN COC(=O)[C@@H](C)Nc1ccncn1 40863093 168105088 /nfs/dbraw/zinc/10/50/88/168105088.db2.gz DTCNYBRTCKKNCM-ZCFIWIBFSA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@@H](C)S(=O)(=O)C(C)C 42288027 168105089 /nfs/dbraw/zinc/10/50/89/168105089.db2.gz OJZPPDVWSRRBKM-ZCFIWIBFSA-N 0 0 194.252 0.371 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H]1CCC[C@@H]1O 49360257 168105121 /nfs/dbraw/zinc/10/51/21/168105121.db2.gz TXZCGKRUYBXNCC-PRJMDXOYSA-N 0 0 187.239 0.051 10 0 ACAERN COC(=O)[C@@H](C)Cn1ccnc1 35133352 168105130 /nfs/dbraw/zinc/10/51/30/168105130.db2.gz FIZWIUPCPGPMPN-ZETCQYMHSA-N 0 0 168.196 0.692 10 0 ACAERN COC(=O)[C@@H](C)[C@H](O)c1cccnc1 52249883 168105141 /nfs/dbraw/zinc/10/51/41/168105141.db2.gz VNFZPXOHZZJBRS-CBAPKCEASA-N 0 0 195.218 0.924 10 0 ACAERN COC(=O)[C@@H](C)NC(=O)n1ccnc1 49361354 168105199 /nfs/dbraw/zinc/10/51/99/168105199.db2.gz MRRQLDOJOWYOLU-ZCFIWIBFSA-N 0 0 197.194 0.002 10 0 ACAERN COC(=O)[C@@H](C)[C@@H](O)c1cccnc1 52249884 168105212 /nfs/dbraw/zinc/10/52/12/168105212.db2.gz VNFZPXOHZZJBRS-IONNQARKSA-N 0 0 195.218 0.924 10 0 ACAERN COC(=O)[C@@H](C)N(CCO)C1CC1 43641371 168105232 /nfs/dbraw/zinc/10/52/32/168105232.db2.gz AYLRGOUAVQTBCL-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)[C@@H](C)N(C)C1CC1 43628342 168105247 /nfs/dbraw/zinc/10/52/47/168105247.db2.gz WNIIRSKZBDUMFC-ZCFIWIBFSA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)[C@@H](C)NCCn1ccnc1 43627719 168105279 /nfs/dbraw/zinc/10/52/79/168105279.db2.gz CNUGUYXBOFRZNH-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN COC(=O)[C@@H](C)Nc1ccc(C)nn1 41045094 168105301 /nfs/dbraw/zinc/10/53/01/168105301.db2.gz WRGCMDJVCBTQSG-SSDOTTSWSA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@@H](C)NC1CCC1 44481939 168105325 /nfs/dbraw/zinc/10/53/25/168105325.db2.gz MVDSAPJRTUHVAX-ZCFIWIBFSA-N 0 0 157.213 0.690 10 0 ACAERN COC(=O)[C@@H](C)N(CCO)C(C)C 43629226 168105333 /nfs/dbraw/zinc/10/53/33/168105333.db2.gz KLHSICDKEWLLSI-MRVPVSSYSA-N 0 0 189.255 0.251 10 0 ACAERN COC(=O)[C@@H](C)Nc1ccc(N)cn1 49352378 168105427 /nfs/dbraw/zinc/10/54/27/168105427.db2.gz HQCLRFBLVJTPEM-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@@H](C)C[C@H](C)O 43371168 168105428 /nfs/dbraw/zinc/10/54/28/168105428.db2.gz XLCGFOOKLFEYKJ-WDSKDSINSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)[C@@H](C)Nc1nccc(C)n1 61858972 168105439 /nfs/dbraw/zinc/10/54/39/168105439.db2.gz HOQRFYPCNKMXFG-SSDOTTSWSA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@@H](C)C[C@@H](C)O 43371166 168105447 /nfs/dbraw/zinc/10/54/47/168105447.db2.gz XLCGFOOKLFEYKJ-NTSWFWBYSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)[C@@H](C)CN(C)CC(F)F 50068773 168105466 /nfs/dbraw/zinc/10/54/66/168105466.db2.gz GMXYKJOTZQJBQH-LURJTMIESA-N 0 0 195.209 0.992 10 0 ACAERN COC(=O)[C@@H](C)Nc1ccc(N)nc1 49352052 168105510 /nfs/dbraw/zinc/10/55/10/168105510.db2.gz RCOXZAALXUQZMT-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@@H](C)Nc1cccnn1 52816025 168105531 /nfs/dbraw/zinc/10/55/31/168105531.db2.gz GHQBLQZKBMJVOS-ZCFIWIBFSA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@@H](C)Cn1nc(C)nc1C 41050842 168105534 /nfs/dbraw/zinc/10/55/34/168105534.db2.gz WHOFTGILMDSMLI-LURJTMIESA-N 0 0 197.238 0.704 10 0 ACAERN COC(=O)[C@@H](C)Nc1cnccn1 35661087 168105594 /nfs/dbraw/zinc/10/55/94/168105594.db2.gz PJPLDBJVRBMFMT-ZCFIWIBFSA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@@H](C)Nc1ccncc1N 49352059 168105619 /nfs/dbraw/zinc/10/56/19/168105619.db2.gz QBJFHIXDVAVMSH-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@@H](C)Nc1ccnc(C)n1 54935827 168105643 /nfs/dbraw/zinc/10/56/43/168105643.db2.gz DVSHEBVBZBMPMA-ZCFIWIBFSA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@@H](C)C[S@@](C)=O 40960360 168105688 /nfs/dbraw/zinc/10/56/88/168105688.db2.gz JTXAGOSYUIRHBT-RRAGMBSWSA-N 0 0 164.226 0.174 10 0 ACAERN COC(=O)[C@@H](C)N1CCC(=O)CC1 43628596 168105739 /nfs/dbraw/zinc/10/57/39/168105739.db2.gz WFBUIYPFDBRVMM-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN COC(=O)[C@@H](C)Nc1ncccc1N 49352320 168105772 /nfs/dbraw/zinc/10/57/72/168105772.db2.gz WFSZRRHZCUFKRL-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@@H](C)Nc1cc(C)ncn1 40727169 168105819 /nfs/dbraw/zinc/10/58/19/168105819.db2.gz KZQUNRZIAGUMMZ-SSDOTTSWSA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@@H](C)NCc1cc(C)on1 44724466 168105824 /nfs/dbraw/zinc/10/58/24/168105824.db2.gz CQGRDJQLKDLXSJ-SSDOTTSWSA-N 0 0 198.222 0.634 10 0 ACAERN COC(=O)[C@@H](C)[C@@]1(O)CCSC1 52249286 168105848 /nfs/dbraw/zinc/10/58/48/168105848.db2.gz GZUXXYLZZUNHNA-HTRCEHHLSA-N 0 0 190.264 0.664 10 0 ACAERN COC(=O)[C@@H](C)C[C@H](O)C1CC1 43371836 168105862 /nfs/dbraw/zinc/10/58/62/168105862.db2.gz SVWMRQUNGBZXJI-XPUUQOCRSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)[C@@H](C)NCc1nccn1C 42223436 168105879 /nfs/dbraw/zinc/10/58/79/168105879.db2.gz RVCGDWDRULXQRF-SSDOTTSWSA-N 0 0 197.238 0.071 10 0 ACAERN COC(=O)[C@@H](C)NC(=O)CSC 42204170 168105894 /nfs/dbraw/zinc/10/58/94/168105894.db2.gz YFSCAYWWMJKSAO-RXMQYKEDSA-N 0 0 191.252 0.027 10 0 ACAERN COC(=O)[C@@H](C)Nc1ncc(N)cn1 49352386 168105938 /nfs/dbraw/zinc/10/59/38/168105938.db2.gz IIUAVJPLFFOBLS-RXMQYKEDSA-N 0 0 196.210 0.032 10 0 ACAERN COC(=O)[C@@H](C)N1C[C@@H](O)C2(CC2)C1 335333290 168105978 /nfs/dbraw/zinc/10/59/78/168105978.db2.gz TVIHCJVERFUFNS-HTQZYQBOSA-N 0 0 199.250 0.005 10 0 ACAERN COC(=O)[C@@H](C)NC1=NCCS1 49361032 168105986 /nfs/dbraw/zinc/10/59/86/168105986.db2.gz ATHBTRMRBYJVHB-RXMQYKEDSA-N 0 0 188.252 0.240 10 0 ACAERN COC(=O)[C@@H](C)NCCOC(C)C 42223397 168106056 /nfs/dbraw/zinc/10/60/56/168106056.db2.gz KVODLHVMKURIBQ-MRVPVSSYSA-N 0 0 189.255 0.563 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H]1CC1(C)C 45119172 168106061 /nfs/dbraw/zinc/10/60/61/168106061.db2.gz KUWJHCHOEYYWJE-RNFRBKRXSA-N 0 0 171.240 0.936 10 0 ACAERN COC(=O)[C@@H](C)Oc1ncccc1N 39117039 168106168 /nfs/dbraw/zinc/10/61/68/168106168.db2.gz FEQREATZYYFLNH-ZCFIWIBFSA-N 0 0 196.206 0.604 10 0 ACAERN COC(=O)[C@@H](C)C[S@](=O)C(C)C 40960208 168106187 /nfs/dbraw/zinc/10/61/87/168106187.db2.gz IFHIHDBLEBALIL-JVXZTZIISA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@@H](C)N1CC1(C)C 6442702 168106209 /nfs/dbraw/zinc/10/62/09/168106209.db2.gz LTJUSNNEATUASF-VJSCVCEBSA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)[C@@H](C)C[C@@H](O)C1CC1 43371840 168106230 /nfs/dbraw/zinc/10/62/30/168106230.db2.gz SVWMRQUNGBZXJI-POYBYMJQSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)[C@@H](C)NC(=O)OC(C)C 44240859 168106246 /nfs/dbraw/zinc/10/62/46/168106246.db2.gz OLWCTLFBXGXEFD-ZCFIWIBFSA-N 0 0 189.211 0.683 10 0 ACAERN COC(=O)[C@@H](C)NCc1ccc[nH]1 51789579 168106267 /nfs/dbraw/zinc/10/62/67/168106267.db2.gz JTCRQSRRAATVBT-SSDOTTSWSA-N 0 0 182.223 0.666 10 0 ACAERN COC(=O)[C@@H](C)NCc1ncc[nH]1 49715713 168106287 /nfs/dbraw/zinc/10/62/87/168106287.db2.gz DUCNXDLTXVKAEX-ZCFIWIBFSA-N 0 0 183.211 0.061 10 0 ACAERN COC(=O)[C@@H](C)N1C[C@H](O)C2(CC2)C1 335333292 168106294 /nfs/dbraw/zinc/10/62/94/168106294.db2.gz TVIHCJVERFUFNS-SFYZADRCSA-N 0 0 199.250 0.005 10 0 ACAERN COC(=O)[C@@H](C)NCc1cncnc1 54768117 168106360 /nfs/dbraw/zinc/10/63/60/168106360.db2.gz NVGMHJZRGWGGIP-SSDOTTSWSA-N 0 0 195.222 0.128 10 0 ACAERN COC(=O)[C@@H](C)C[S@@](=O)C(C)C 40960211 168106384 /nfs/dbraw/zinc/10/63/84/168106384.db2.gz IFHIHDBLEBALIL-MADCSZMMSA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@@H](C)Nc1ncccn1 35661083 168106457 /nfs/dbraw/zinc/10/64/57/168106457.db2.gz VIIQQHXAQIPIPE-ZCFIWIBFSA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@@H](C)Nc1cncnc1 82711297 168106484 /nfs/dbraw/zinc/10/64/84/168106484.db2.gz KPMGXKBSTLGZHE-ZCFIWIBFSA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@@H](C)NC(C)=S 196476987 168106497 /nfs/dbraw/zinc/10/64/97/168106497.db2.gz TUTJNEWABHIOJP-SCSAIBSYSA-N 0 0 161.226 0.485 10 0 ACAERN COC(=O)[C@@H](C)N[C@H]1CC1(C)C 45119176 168106502 /nfs/dbraw/zinc/10/65/02/168106502.db2.gz KUWJHCHOEYYWJE-RQJHMYQMSA-N 0 0 171.240 0.936 10 0 ACAERN COC(=O)[C@@H](C)C[S@](C)=O 40960354 168106513 /nfs/dbraw/zinc/10/65/13/168106513.db2.gz JTXAGOSYUIRHBT-XUOSJQGZSA-N 0 0 164.226 0.174 10 0 ACAERN COC(=O)[C@@H](F)C(=O)[C@H](C)F 100294343 168106631 /nfs/dbraw/zinc/10/66/31/168106631.db2.gz UIJHYJLCCFJKGO-IMJSIDKUSA-N 0 0 166.123 0.425 10 0 ACAERN COC(=O)[C@@H](CSC)NC(C)C 45595381 168106689 /nfs/dbraw/zinc/10/66/89/168106689.db2.gz ALJDWHJCRZXYGG-SSDOTTSWSA-N 0 0 191.296 0.889 10 0 ACAERN COC(=O)[C@@H](N)CCSC(F)F 69595945 168106700 /nfs/dbraw/zinc/10/67/00/168106700.db2.gz JWMZRQUXTILQND-BYPYZUCNSA-N 0 0 199.222 0.833 10 0 ACAERN COC(=O)[C@@H](C)N1CN=NC1=S 49360792 168106722 /nfs/dbraw/zinc/10/67/22/168106722.db2.gz VHWCLJCNULWFEI-SCSAIBSYSA-N 0 0 187.224 0.301 10 0 ACAERN COC(=O)[C@@H](N)COC1CCCC1 45505623 168106777 /nfs/dbraw/zinc/10/67/77/168106777.db2.gz UJHIPGNKHREBDF-QMMMGPOBSA-N 0 0 187.239 0.446 10 0 ACAERN COC(=O)[C@@H](C)[S@](=O)C(C)C 43637479 168106788 /nfs/dbraw/zinc/10/67/88/168106788.db2.gz XNAHCOFWXXXKEL-KBUNVGBDSA-N 0 0 178.253 0.705 10 0 ACAERN COC(=O)[C@@H](C)c1cncnc1OC 114822481 168106803 /nfs/dbraw/zinc/10/68/03/168106803.db2.gz NGCYXTRWXLKJRJ-LURJTMIESA-N 0 0 196.206 0.762 10 0 ACAERN COC(=O)[C@@H](N)COCC(C)C 45501864 168106825 /nfs/dbraw/zinc/10/68/25/168106825.db2.gz HWUGAXPBGUWGTK-ZETCQYMHSA-N 0 0 175.228 0.159 10 0 ACAERN COC(=O)[C@@H](C)[S@@](=O)C(C)C 43637480 168106843 /nfs/dbraw/zinc/10/68/43/168106843.db2.gz XNAHCOFWXXXKEL-KSBSHMNSSA-N 0 0 178.253 0.705 10 0 ACAERN COC(=O)[C@@H](C)n1nncc1C 114824823 168106873 /nfs/dbraw/zinc/10/68/73/168106873.db2.gz AEGYREHCVPRLFJ-ZCFIWIBFSA-N 0 0 169.184 0.321 10 0 ACAERN COC(=O)[C@@H](N)C(C)(F)F 39057649 168106891 /nfs/dbraw/zinc/10/68/91/168106891.db2.gz XGBYRPAKIAUCHJ-GSVOUGTGSA-N 0 0 153.128 0.142 10 0 ACAERN COC(=O)[C@@H](C1CC1)N(C)C 84093127 168106901 /nfs/dbraw/zinc/10/69/01/168106901.db2.gz ZCKSTFWNKHXLKH-SSDOTTSWSA-N 0 0 157.213 0.500 10 0 ACAERN COC(=O)[C@@H](CO)Nc1ccccn1 50070239 168106941 /nfs/dbraw/zinc/10/69/41/168106941.db2.gz SBPAMGFLHATXBU-SSDOTTSWSA-N 0 0 196.206 0.027 10 0 ACAERN COC(=O)[C@@H](N)[C@H](C)c1c[nH]cn1 38761045 168106973 /nfs/dbraw/zinc/10/69/73/168106973.db2.gz RBBQPXMYKYGYEN-VDTYLAMSSA-N 0 0 183.211 0.014 10 0 ACAERN COC(=O)[C@@H](N)COC1CCC1 50521556 168106983 /nfs/dbraw/zinc/10/69/83/168106983.db2.gz VPQOFIOJKJZGIH-ZETCQYMHSA-N 0 0 173.212 0.056 10 0 ACAERN COC(=O)[C@@H](C)[S@](=O)CC(C)C 49851601 168107080 /nfs/dbraw/zinc/10/70/80/168107080.db2.gz OLTYIWXXUCFGQG-KRTXAFLBSA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@@H](F)C(=O)CF 100294174 168107095 /nfs/dbraw/zinc/10/70/95/168107095.db2.gz DLNXEQBSDIIGBC-BYPYZUCNSA-N 0 0 152.096 0.036 10 0 ACAERN COC(=O)[C@@H](N)C1=CCCCC1 75557903 168107146 /nfs/dbraw/zinc/10/71/46/168107146.db2.gz ZAKCLQYNOIZLEF-QMMMGPOBSA-N 0 0 169.224 0.987 10 0 ACAERN COC(=O)[C@@H](CSC)NC1CC1 45595391 168107288 /nfs/dbraw/zinc/10/72/88/168107288.db2.gz DGUNZWBSWWMMHO-SSDOTTSWSA-N 0 0 189.280 0.643 10 0 ACAERN COC(=O)[C@@H](N)Cc1c(C)noc1C 84582130 168107325 /nfs/dbraw/zinc/10/73/25/168107325.db2.gz BVGGRRFXBNXKIK-QMMMGPOBSA-N 0 0 198.222 0.334 10 0 ACAERN COC(=O)[C@@H](N)COCCC(C)C 45478752 168107412 /nfs/dbraw/zinc/10/74/12/168107412.db2.gz DODOJPFZSKUTMB-QMMMGPOBSA-N 0 0 189.255 0.549 10 0 ACAERN COC(=O)[C@@H](C)[S@@](=O)CC(C)C 49851602 168107760 /nfs/dbraw/zinc/10/77/60/168107760.db2.gz OLTYIWXXUCFGQG-JMCQJSRRSA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@@H](CCC(C)=O)C(C)=O 33506288 168107770 /nfs/dbraw/zinc/10/77/70/168107770.db2.gz XMLGBZPOJUOGOO-QMMMGPOBSA-N 0 0 186.207 0.734 10 0 in-vitro ACAERN COC(=O)[C@@H](N)[C@@H](O)c1ccccc1 25503471 168107774 /nfs/dbraw/zinc/10/77/74/168107774.db2.gz NEERCCCZJQLIDJ-IUCAKERBSA-N 0 0 195.218 0.220 10 0 ACAERN COC(=O)[C@@H](N)Cc1ccc[nH]1 44326911 168107898 /nfs/dbraw/zinc/10/78/98/168107898.db2.gz AMCHGRPOFJZGBK-ZETCQYMHSA-N 0 0 168.196 0.058 10 0 ACAERN COC(=O)[C@@H](N)Cc1c(C)n[nH]c1C 44338918 168107904 /nfs/dbraw/zinc/10/79/04/168107904.db2.gz YLLSGVPGJAVQJY-QMMMGPOBSA-N 0 0 197.238 0.069 10 0 ACAERN COC(=O)[C@@H](C)n1cc(C)nn1 114825130 168107912 /nfs/dbraw/zinc/10/79/12/168107912.db2.gz NLBODYREDRXJMS-ZCFIWIBFSA-N 0 0 169.184 0.321 10 0 ACAERN COC(=O)[C@@H](CC(C)C)NO 34599139 168107931 /nfs/dbraw/zinc/10/79/31/168107931.db2.gz XWAGBWOMEULUKS-ZCFIWIBFSA-N 0 0 161.201 0.553 10 0 ACAERN COC(=O)[C@@H](CO)Nc1ccncc1 50070400 168107944 /nfs/dbraw/zinc/10/79/44/168107944.db2.gz FUAJXGLBEVRCQN-MRVPVSSYSA-N 0 0 196.206 0.027 10 0 ACAERN COC(=O)[C@@H](CC(C)C)NC=O 39401005 168107980 /nfs/dbraw/zinc/10/79/80/168107980.db2.gz FDUSHKYJDLEYQF-SSDOTTSWSA-N 0 0 173.212 0.320 10 0 ACAERN COC(=O)[C@@H](F)C(=O)[C@@H](C)F 100294348 168107984 /nfs/dbraw/zinc/10/79/84/168107984.db2.gz UIJHYJLCCFJKGO-DMTCNVIQSA-N 0 0 166.123 0.425 10 0 ACAERN COC(=O)[C@@H](N)Cc1cscn1 34562444 168107989 /nfs/dbraw/zinc/10/79/89/168107989.db2.gz CTDKXYLLGISAHX-LURJTMIESA-N 0 0 186.236 0.186 10 0 ACAERN COC(=O)[C@@H](N)Cc1cccn1C 44326695 168108123 /nfs/dbraw/zinc/10/81/23/168108123.db2.gz BLWFDWKMUXXQJT-QMMMGPOBSA-N 0 0 182.223 0.068 10 0 ACAERN COC(=O)[C@@H](N)[C@H](O)c1ccccc1 25503479 168108127 /nfs/dbraw/zinc/10/81/27/168108127.db2.gz NEERCCCZJQLIDJ-DTWKUNHWSA-N 0 0 195.218 0.220 10 0 ACAERN COC(=O)[C@@H](C)c1nc(C)no1 222927071 168108245 /nfs/dbraw/zinc/10/82/45/168108245.db2.gz LEEHBDRDTUDETE-BYPYZUCNSA-N 0 0 170.168 0.655 10 0 ACAERN COC(=O)[C@@H](N)Cn1cnc(C)c1C 51928149 168108384 /nfs/dbraw/zinc/10/83/84/168108384.db2.gz XSZHHKHJAZQRKQ-QMMMGPOBSA-N 0 0 197.238 0.000 10 0 ACAERN COC(=O)[C@@H](C)[C@]1(O)CCSC1 52249284 168108423 /nfs/dbraw/zinc/10/84/23/168108423.db2.gz GZUXXYLZZUNHNA-SVRRBLITSA-N 0 0 190.264 0.664 10 0 ACAERN COC(=O)[C@@H](N)C1(F)CCCC1 39111928 168108496 /nfs/dbraw/zinc/10/84/96/168108496.db2.gz NYTBMPKZHUBBJF-ZCFIWIBFSA-N 0 0 175.203 0.769 10 0 ACAERN COC(=O)[C@@H](N)Cc1ccc(C)o1 44326716 168108546 /nfs/dbraw/zinc/10/85/46/168108546.db2.gz DEIGYJIURQCEDZ-QMMMGPOBSA-N 0 0 183.207 0.631 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](C)c1c[nH]cn1 38761043 168108606 /nfs/dbraw/zinc/10/86/06/168108606.db2.gz RBBQPXMYKYGYEN-FSPLSTOPSA-N 0 0 183.211 0.014 10 0 ACAERN COC(=O)[C@@H](CSC)NC(C)=O 39383512 168108666 /nfs/dbraw/zinc/10/86/66/168108666.db2.gz PVZMIVQODTYDBQ-ZCFIWIBFSA-N 0 0 191.252 0.027 10 0 ACAERN COC(=O)[C@@H](C)n1nc(C)nc1C 47840614 168108668 /nfs/dbraw/zinc/10/86/68/168108668.db2.gz GLTBHQQZUBYVCE-RXMQYKEDSA-N 0 0 183.211 0.629 10 0 ACAERN COC(=O)[C@@H](N)c1ccc(C)o1 39058722 168108705 /nfs/dbraw/zinc/10/87/05/168108705.db2.gz RZKSHBXQJHJFGE-ZETCQYMHSA-N 0 0 169.180 0.761 10 0 ACAERN COC(=O)[C@@H]1C(=O)[C@@H](C)O[C@@H]1C 238352955 168108788 /nfs/dbraw/zinc/10/87/88/168108788.db2.gz OMEKZLXKEBCSNC-PBXRRBTRSA-N 0 0 172.180 0.152 10 0 ACAERN COC(=O)[C@@H](O)Cc1ccc(F)cc1 32009608 168108802 /nfs/dbraw/zinc/10/88/02/168108802.db2.gz OKWFDTMQPLAWLR-VIFPVBQESA-N 0 0 198.193 0.902 10 0 in-vitro ACAERN COC(=O)C(SC=N)=C(C)O 20162609 168108858 /nfs/dbraw/zinc/10/88/58/168108858.db2.gz FKHAMIOXXHFZDA-YFKPBYRVSA-N 0 0 175.209 0.457 10 0 ACAERN COC(=O)[C@@H]1C=C[C@H](C)NO1 39088035 168108867 /nfs/dbraw/zinc/10/88/67/168108867.db2.gz NKFGZCPHEFVPFY-WDSKDSINSA-N 0 0 157.169 0.008 10 0 ACAERN COC(=O)[C@@H]1C(C)=NO[C@H]1C 100238773 168108876 /nfs/dbraw/zinc/10/88/76/168108876.db2.gz USTHYBGIDNPKPW-NTSWFWBYSA-N 0 0 157.169 0.570 10 0 ACAERN COC(=O)C1=C(O)CC[C@@H]1C 38759838 168108941 /nfs/dbraw/zinc/10/89/41/168108941.db2.gz SVYJAKSNXZQAQI-FSPLSTOPSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)[C@@H](O)c1cccn1C 77263204 168108973 /nfs/dbraw/zinc/10/89/73/168108973.db2.gz NFWFVBJQPANMGH-ZETCQYMHSA-N 0 0 169.180 0.232 10 0 ACAERN COC(=O)[C@@H](O)Cc1ccccn1 32007504 168108979 /nfs/dbraw/zinc/10/89/79/168108979.db2.gz KECFHVSQQKPTRB-QMMMGPOBSA-N 0 0 181.191 0.158 10 0 ACAERN COC(=O)[C@@H](NC1CC1)C1CC1 41047492 168109033 /nfs/dbraw/zinc/10/90/33/168109033.db2.gz OYKZTWJWASGMOR-QMMMGPOBSA-N 0 0 169.224 0.690 10 0 ACAERN COC(=O)[C@@H]1CC=COC1 39087397 168109094 /nfs/dbraw/zinc/10/90/94/168109094.db2.gz RBYITDVGMLBQJI-ZCFIWIBFSA-N 0 0 142.154 0.710 10 0 ACAERN COC(=O)[C@@H](O)c1cc[nH]c1 77260856 168109109 /nfs/dbraw/zinc/10/91/09/168109109.db2.gz HXIACRMKYGPOKY-LURJTMIESA-N 0 0 155.153 0.221 10 0 ACAERN COC(=O)[C@@H]1C(=O)OCC1(C)C 104845927 168109113 /nfs/dbraw/zinc/10/91/13/168109113.db2.gz UGFSLYQZMDEFAQ-RXMQYKEDSA-N 0 0 172.180 0.359 10 0 ACAERN COC(=O)[C@@H]1CC=C[C@H](C)N1 196930731 168109119 /nfs/dbraw/zinc/10/91/19/168109119.db2.gz SVZJUMBJECDBKR-BQBZGAKWSA-N 0 0 155.197 0.466 10 0 ACAERN COC(=O)[C@@H]1C(=O)[C@@H](C)O[C@H]1C 255992524 168109139 /nfs/dbraw/zinc/10/91/39/168109139.db2.gz OMEKZLXKEBCSNC-JKUQZMGJSA-N 0 0 172.180 0.152 10 0 ACAERN COC(=O)[C@@H]1CC(=O)c2cccn21 39116362 168109153 /nfs/dbraw/zinc/10/91/53/168109153.db2.gz XNKRSPRKDIVKAC-ZETCQYMHSA-N 0 0 179.175 0.789 10 0 ACAERN COC(=O)[C@@H](O)[C@@H]1CC=CCC1 50974694 168109204 /nfs/dbraw/zinc/10/92/04/168109204.db2.gz VKADEOZCBAKTKS-SFYZADRCSA-N 0 0 170.208 0.877 10 0 ACAERN COC(=O)[C@@H]1CC=C[C@@H](C)N1 196930718 168109229 /nfs/dbraw/zinc/10/92/29/168109229.db2.gz SVZJUMBJECDBKR-RQJHMYQMSA-N 0 0 155.197 0.466 10 0 ACAERN COC(=O)[C@@H]1CC=CN1 100286293 168109232 /nfs/dbraw/zinc/10/92/32/168109232.db2.gz KGOWJPZCBPFCEL-YFKPBYRVSA-N 0 0 127.143 0.035 10 0 ACAERN COC(=O)[C@@H](O)[C@H]1CC=CCC1 50974688 168109255 /nfs/dbraw/zinc/10/92/55/168109255.db2.gz VKADEOZCBAKTKS-YUMQZZPRSA-N 0 0 170.208 0.877 10 0 ACAERN COC(=O)[C@@H](O)Cc1ccccc1F 32009605 168109271 /nfs/dbraw/zinc/10/92/71/168109271.db2.gz WTNGBRRKWMPAIO-VIFPVBQESA-N 0 0 198.193 0.902 10 0 ACAERN COC(=O)[C@@H]1C=CCCO1 39087377 168109349 /nfs/dbraw/zinc/10/93/49/168109349.db2.gz DCCHWISWOMKJBB-LURJTMIESA-N 0 0 142.154 0.505 10 0 ACAERN COC(=O)[C@@H]1CC(=C(F)F)CN1 39116370 168109367 /nfs/dbraw/zinc/10/93/67/168109367.db2.gz DMKCAASRFYEMCH-YFKPBYRVSA-N 0 0 177.150 0.672 10 0 ACAERN COC(=O)[C@@H](O)[C@@H](O)c1ccccc1 403251 168109397 /nfs/dbraw/zinc/10/93/97/168109397.db2.gz IXDRYSIPXMREGK-IUCAKERBSA-N 0 0 196.202 0.254 10 0 ACAERN COC(=O)[C@@H](NC1CC1)C(C)C 41049525 168109455 /nfs/dbraw/zinc/10/94/55/168109455.db2.gz IYZSKXITZDALIP-QMMMGPOBSA-N 0 0 171.240 0.936 10 0 ACAERN COC(=O)[C@@H](O)c1ccc[nH]1 77260853 168109461 /nfs/dbraw/zinc/10/94/61/168109461.db2.gz CQXJKZWDMIUILY-LURJTMIESA-N 0 0 155.153 0.221 10 0 ACAERN COC(=O)[C@@H](O)c1cccc(N)c1 34425481 168109549 /nfs/dbraw/zinc/10/95/49/168109549.db2.gz VASBPDBWVXSWTB-QMMMGPOBSA-N 0 0 181.191 0.475 10 0 ACAERN COC(=O)[C@@H](NC=O)c1ccccc1 13356508 168109557 /nfs/dbraw/zinc/10/95/57/168109557.db2.gz QGPNISBFBVSHOU-VIFPVBQESA-N 0 0 193.202 0.647 10 0 ACAERN COC(=O)C1=CNNCCC1 38350215 168109572 /nfs/dbraw/zinc/10/95/72/168109572.db2.gz NGEGMPFAONRKFF-LURJTMIESA-N 0 0 156.185 0.145 10 0 ACAERN COC(=O)[C@@H]1C=COCC1 39087403 168109608 /nfs/dbraw/zinc/10/96/08/168109608.db2.gz QGRJBHKGIAEZBP-ZCFIWIBFSA-N 0 0 142.154 0.710 10 0 ACAERN COC(=O)[C@@H]1C(=O)[C@H](C)O[C@@H]1C 144425292 168109628 /nfs/dbraw/zinc/10/96/28/168109628.db2.gz OMEKZLXKEBCSNC-SRQIZXRXSA-N 0 0 172.180 0.152 10 0 ACAERN COC(=O)[C@@H]1C=C[C@@H](C)NO1 39088034 168109653 /nfs/dbraw/zinc/10/96/53/168109653.db2.gz NKFGZCPHEFVPFY-RITPCOANSA-N 0 0 157.169 0.008 10 0 ACAERN COC(=O)[C@@H]1CC(C)(C)NO1 39088195 168109669 /nfs/dbraw/zinc/10/96/69/168109669.db2.gz FPHOFGFAMBCLBA-YFKPBYRVSA-N 0 0 159.185 0.232 10 0 ACAERN COC(=O)[C@@H](O)Cc1cccnc1 32007507 168109674 /nfs/dbraw/zinc/10/96/74/168109674.db2.gz GOJDBBOILVPTSS-QMMMGPOBSA-N 0 0 181.191 0.158 10 0 ACAERN COC(=O)C1=C(O)CCCC(=O)CC1 62720474 168109676 /nfs/dbraw/zinc/10/96/76/168109676.db2.gz DUBLBWXHCFVKSO-MRVPVSSYSA-N 0 0 198.218 0.878 10 0 ACAERN COC(=O)[C@@H]1C=C(C)CN1 39087299 168109713 /nfs/dbraw/zinc/10/97/13/168109713.db2.gz DFQWQKYJEJGGLX-LURJTMIESA-N 0 0 141.170 0.078 10 0 ACAERN COC(=O)[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]21 144425327 168109796 /nfs/dbraw/zinc/10/97/96/168109796.db2.gz JKKODFKVSYIZJO-XLPZGREQSA-N 0 0 198.218 0.891 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(O)cc1 5997377 168109937 /nfs/dbraw/zinc/10/99/37/168109937.db2.gz DHPYYPJMQRYNLX-QMMMGPOBSA-N 0 0 182.175 0.599 10 0 ACAERN COC(=O)[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21 196450932 168110036 /nfs/dbraw/zinc/11/00/36/168110036.db2.gz JKKODFKVSYIZJO-BIIVOSGPSA-N 0 0 198.218 0.891 10 0 ACAERN COC(=O)[C@@H]1CC(C(C)C)=NO1 34479296 168110121 /nfs/dbraw/zinc/11/01/21/168110121.db2.gz DSLABALBWZOCJQ-ZETCQYMHSA-N 0 0 171.196 0.960 10 0 ACAERN COC(=O)[C@@H](N=O)C(=O)C(C)C 98096584 168110130 /nfs/dbraw/zinc/11/01/30/168110130.db2.gz ISBQVTURVGREBA-YFKPBYRVSA-N 0 0 173.168 0.520 10 0 ACAERN COC(=O)[C@@H]1C=CCC(=O)C1 39087881 168110135 /nfs/dbraw/zinc/11/01/35/168110135.db2.gz FAMOFMDINHZUNQ-ZCFIWIBFSA-N 0 0 154.165 0.695 10 0 ACAERN COC(=O)[C@@H](O)Cc1cccs1 32007892 168110227 /nfs/dbraw/zinc/11/02/27/168110227.db2.gz MWJVBDNMJGKBBJ-ZETCQYMHSA-N 0 0 186.232 0.825 10 0 ACAERN COC(=O)[C@@H]1C=COC1 39117703 168110299 /nfs/dbraw/zinc/11/02/99/168110299.db2.gz NJXOJDHZQPJWMY-RXMQYKEDSA-N 0 0 128.127 0.320 10 0 ACAERN COC(=O)[C@@H](O)c1cc(C)n(C)c1C 77296230 168110344 /nfs/dbraw/zinc/11/03/44/168110344.db2.gz MMRSNCAHGQXCCJ-VIFPVBQESA-N 0 0 197.234 0.848 10 0 ACAERN COC(=O)[C@@H]1C(C)=NO[C@@H]1C 100238771 168110350 /nfs/dbraw/zinc/11/03/50/168110350.db2.gz USTHYBGIDNPKPW-PHDIDXHHSA-N 0 0 157.169 0.570 10 0 ACAERN COC(=O)[C@@H]1CC=C[C@@H]1O 39087391 168110373 /nfs/dbraw/zinc/11/03/73/168110373.db2.gz VIISFWHULVEBKX-RITPCOANSA-N 0 0 142.154 0.096 10 0 ACAERN COC(=O)[C@@H](O)CC1CCOCC1 66351306 168110386 /nfs/dbraw/zinc/11/03/86/168110386.db2.gz YOTPEISICWRBNC-QMMMGPOBSA-N 0 0 188.223 0.337 10 0 ACAERN COC(=O)[C@@H]1C=CCO1 39117706 168110403 /nfs/dbraw/zinc/11/04/03/168110403.db2.gz JEXXYHJLISOZHN-YFKPBYRVSA-N 0 0 128.127 0.114 10 0 ACAERN COC(=O)[C@@H]1C(=O)O[C@@H]2CCCC[C@H]21 255981103 168110449 /nfs/dbraw/zinc/11/04/49/168110449.db2.gz JKKODFKVSYIZJO-BWZBUEFSSA-N 0 0 198.218 0.891 10 0 ACAERN COC(=O)[C@@H](O)c1cc(C)[nH]c1C 77270581 168110461 /nfs/dbraw/zinc/11/04/61/168110461.db2.gz APMOXTLWXHVIKI-QMMMGPOBSA-N 0 0 183.207 0.838 10 0 ACAERN COC(=O)[C@@H]1CC=CO1 39117631 168110463 /nfs/dbraw/zinc/11/04/63/168110463.db2.gz BFTPRZQSIUCVMU-YFKPBYRVSA-N 0 0 128.127 0.462 10 0 ACAERN COC(=O)[C@@H]1CCC=C[C@@H]1O 38265479 168110613 /nfs/dbraw/zinc/11/06/13/168110613.db2.gz BFVIDDWKMRHYKM-RQJHMYQMSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)[C@@H]1CCC(C)=NN1 39057864 168110623 /nfs/dbraw/zinc/11/06/23/168110623.db2.gz UNWYXRSVLTYNDB-LURJTMIESA-N 0 0 156.185 0.287 10 0 ACAERN COC(=O)[C@@H]1CCCC[C@@H]1CO 2579681 168110638 /nfs/dbraw/zinc/11/06/38/168110638.db2.gz KZNXMMWIDJRYAG-HTQZYQBOSA-N 0 0 172.224 0.958 10 0 ACAERN COC(=O)[C@@H]1CCC(C)=N1 39072790 168110640 /nfs/dbraw/zinc/11/06/40/168110640.db2.gz SDIGDXVEQHGMAA-LURJTMIESA-N 0 0 141.170 0.783 10 0 ACAERN COC(=O)[C@@H]1CCC=N1 13508500 168110660 /nfs/dbraw/zinc/11/06/60/168110660.db2.gz UUOIGFORPIYIRI-YFKPBYRVSA-N 0 0 127.143 0.393 10 0 ACAERN COC(=O)[C@@H]1CCC(OC)(OC)C1 39212353 168110731 /nfs/dbraw/zinc/11/07/31/168110731.db2.gz CBVJMGDRQPEDJV-SSDOTTSWSA-N 0 0 188.223 0.949 10 0 ACAERN COC(=O)[C@@H]1CCCC[C@@H]1NC(C)=O 1729126 168110788 /nfs/dbraw/zinc/11/07/88/168110788.db2.gz BDHJVDJFIYEXFN-BDAKNGLRSA-N 0 0 199.250 0.854 10 0 ACAERN COC(=O)[C@@H]1CCC=CN1C(=O)OC 38220973 168110798 /nfs/dbraw/zinc/11/07/98/168110798.db2.gz XCILQSXNACZABQ-ZETCQYMHSA-N 0 0 199.206 0.904 10 0 ACAERN COC(=O)[C@@H]1CCC=CO1 44199671 168110815 /nfs/dbraw/zinc/11/08/15/168110815.db2.gz CJTTXGOOWXOTSV-LURJTMIESA-N 0 0 142.154 0.852 10 0 ACAERN COC(=O)[C@@H]1CONC1(C)C 39088192 168111093 /nfs/dbraw/zinc/11/10/93/168111093.db2.gz ASCZWJRMAPKACC-YFKPBYRVSA-N 0 0 159.185 0.089 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](F)CN1C(C)=O 149009125 168111152 /nfs/dbraw/zinc/11/11/52/168111152.db2.gz BXRSMFDFBKOABC-RQJHMYQMSA-N 0 0 189.186 0.118 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]1C(=O)N1CC(C)C1 335900303 168111173 /nfs/dbraw/zinc/11/11/73/168111173.db2.gz SBSPHNLZBKKHLC-JGVFFNPUSA-N 0 0 197.234 0.274 10 0 ACAERN COC(=O)[C@@H]1C[C@H]1OC(C)=O 1767655 168111207 /nfs/dbraw/zinc/11/12/07/168111207.db2.gz YWWPPUZWGMJPTD-PHDIDXHHSA-N 0 0 158.153 0.111 10 0 ACAERN COC(=O)[C@@H]1C[C@H](SC)CN1 39116230 168111215 /nfs/dbraw/zinc/11/12/15/168111215.db2.gz XXYXGWVHQVVZJR-WDSKDSINSA-N 0 0 175.253 0.253 10 0 ACAERN COC(=O)[C@@H]1COc2cc(N)ccc21 145732864 168111249 /nfs/dbraw/zinc/11/12/49/168111249.db2.gz XNUIHFBPYCGVTH-MRVPVSSYSA-N 0 0 193.202 0.918 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](F)CN1C 39115708 168111256 /nfs/dbraw/zinc/11/12/56/168111256.db2.gz KETSRBXKJYQGAD-RITPCOANSA-N 0 0 161.176 0.202 10 0 ACAERN COC(=O)[C@@H]1CN1C(C)(C)C 3196049 168111272 /nfs/dbraw/zinc/11/12/72/168111272.db2.gz NNPFDACLSSRYFQ-AADKRJSRSA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)[C@@H]1CNC(=S)C1 39399541 168111396 /nfs/dbraw/zinc/11/13/96/168111396.db2.gz IBHUHRPJPCKCQI-BYPYZUCNSA-N 0 0 159.210 0.096 10 0 ACAERN COC(=O)[C@@H]1C[C@H](NC(C)=O)C1(C)C 39084743 168111417 /nfs/dbraw/zinc/11/14/17/168111417.db2.gz BIRRTLRSXZCAQO-YUMQZZPRSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCC1 308309169 168111435 /nfs/dbraw/zinc/11/14/35/168111435.db2.gz QAGRGWJRKBEBDT-RNFRBKRXSA-N 0 0 183.207 0.028 10 0 ACAERN COC(=O)[C@@H]1CSC1=O 39087571 168111598 /nfs/dbraw/zinc/11/15/98/168111598.db2.gz BLFHNZPYVHHGQC-VKHMYHEASA-N 0 0 146.167 0.049 10 0 ACAERN COC(=O)[C@@H]1CSCC[C@@H]1O 34075895 168111600 /nfs/dbraw/zinc/11/16/00/168111600.db2.gz WCYCFRFETLXIJS-RITPCOANSA-N 0 0 176.237 0.273 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](NC(C)=O)C1(C)C 39084741 168111749 /nfs/dbraw/zinc/11/17/49/168111749.db2.gz BIRRTLRSXZCAQO-JGVFFNPUSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]1OC(C)=O 1767653 168111752 /nfs/dbraw/zinc/11/17/52/168111752.db2.gz YWWPPUZWGMJPTD-RITPCOANSA-N 0 0 158.153 0.111 10 0 ACAERN COC(=O)[C@@H]1CS[C@@H](C)C1=O 39259956 168111768 /nfs/dbraw/zinc/11/17/68/168111768.db2.gz HLNPATHSTGXZRT-CRCLSJGQSA-N 0 0 174.221 0.480 10 0 ACAERN COC(=O)[C@@H]1C[C@H](F)CCN1 39058221 168111908 /nfs/dbraw/zinc/11/19/08/168111908.db2.gz BOWAXZMKMBPYMB-RITPCOANSA-N 0 0 161.176 0.250 10 0 ACAERN COC(=O)[C@@H]1C[C@@]1(F)OC 39087599 168111926 /nfs/dbraw/zinc/11/19/26/168111926.db2.gz KSQFZAJXSLCDEQ-UJURSFKZSA-N 0 0 148.133 0.492 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2O[C@@H]2C1 242688506 168112013 /nfs/dbraw/zinc/11/20/13/168112013.db2.gz VQWDWFRQNVCVBK-FPFOFBBKSA-N 0 0 142.154 0.337 10 0 in-vitro ACAERN COC(=O)[C@@H]1C[C@@H]1CCO 148377885 168112095 /nfs/dbraw/zinc/11/20/95/168112095.db2.gz MQNJPIDNFCSASL-NTSWFWBYSA-N 0 0 144.170 0.178 10 0 ACAERN COC(=O)[C@@H]1CON=C1C 100237759 168112121 /nfs/dbraw/zinc/11/21/21/168112121.db2.gz NZHNUECVXFWUGP-RXMQYKEDSA-N 0 0 143.142 0.182 10 0 ACAERN COC(=O)[C@@H]1CS[C@H](C)C1=O 39259954 168112132 /nfs/dbraw/zinc/11/21/32/168112132.db2.gz HLNPATHSTGXZRT-RFZPGFLSSA-N 0 0 174.221 0.480 10 0 ACAERN COC(=O)[C@@H]1C[C@H]1CCO 148378104 168112266 /nfs/dbraw/zinc/11/22/66/168112266.db2.gz MQNJPIDNFCSASL-PHDIDXHHSA-N 0 0 144.170 0.178 10 0 ACAERN COC(=O)[C@@H]1CSC=N1 34161655 168112321 /nfs/dbraw/zinc/11/23/21/168112321.db2.gz UHFFDJOJIYVMRG-BYPYZUCNSA-N 0 0 145.183 0.303 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](F)CCN1 39058205 168112409 /nfs/dbraw/zinc/11/24/09/168112409.db2.gz BOWAXZMKMBPYMB-WDSKDSINSA-N 0 0 161.176 0.250 10 0 ACAERN COC(=O)[C@@H]1C[C@H](C)O[C@@H]1C 39017349 168112413 /nfs/dbraw/zinc/11/24/13/168112413.db2.gz LTEQUHVAEQPJQB-RRKCRQDMSA-N 0 0 158.197 0.973 10 0 ACAERN COC(=O)[C@@H]1CSC(=O)C1 34596434 168112457 /nfs/dbraw/zinc/11/24/57/168112457.db2.gz DRGWEPPLVOWUNE-BYPYZUCNSA-N 0 0 160.194 0.439 10 0 ACAERN COC(=O)[C@@H]1CCn2ncnc2C1 82751242 168112489 /nfs/dbraw/zinc/11/24/89/168112489.db2.gz WCUQHMXBVSBERD-ZCFIWIBFSA-N 0 0 181.195 0.014 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2C(=O)CCC[C@@H]2N1 71973938 168112501 /nfs/dbraw/zinc/11/25/01/168112501.db2.gz 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168112944 /nfs/dbraw/zinc/11/29/44/168112944.db2.gz WRXKISWSAMJQBU-FSDSQADBSA-N 0 0 156.181 0.584 10 0 ACAERN COC(=O)[C@@](C)(N)COC(C)C 45502222 168112950 /nfs/dbraw/zinc/11/29/50/168112950.db2.gz SYFXPTHKAUBETL-QMMMGPOBSA-N 0 0 175.228 0.302 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C)CC[C@@H]1O 39088133 168113009 /nfs/dbraw/zinc/11/30/09/168113009.db2.gz OJXGQWMKYPAPQJ-LYFYHCNISA-N 0 0 158.197 0.566 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2C(=O)CCC[C@H]2N1 71973939 168113023 /nfs/dbraw/zinc/11/30/23/168113023.db2.gz NOSXPPLQXYUORL-PRJMDXOYSA-N 0 0 197.234 0.259 10 0 ACAERN COC(=O)[C@@H]1[C@H](C)[C@H]1CO 39087480 168113058 /nfs/dbraw/zinc/11/30/58/168113058.db2.gz YGIOEPMYVWDVOM-HSUXUTPPSA-N 0 0 144.170 0.034 10 0 ACAERN CC(C)=CC(=O)NC1(CO)CC1 135357984 343960088 /nfs/dbraw/zinc/96/00/88/343960088.db2.gz AKBBTEWHORUXRL-UHFFFAOYSA-N 0 0 169.224 0.594 10 0 ACAERN COC(=O)[C@@H]1[C@H](C)N1C(C)C 39103503 168113121 /nfs/dbraw/zinc/11/31/21/168113121.db2.gz MTEIUMZJXOJPHH-ASLNEKEESA-N 0 0 157.213 0.641 10 0 ACAERN COC(=O)[C@@](C)(N)Cn1ccnc1C 45433214 168113127 /nfs/dbraw/zinc/11/31/27/168113127.db2.gz BFJLBISGGBEPJX-VIFPVBQESA-N 0 0 197.238 0.082 10 0 ACAERN COC(=O)[C@@H]1[C@H]2COC[C@H]21 255963441 168113131 /nfs/dbraw/zinc/11/31/31/168113131.db2.gz AWKQCWLPOMMURY-FMCRUOTFSA-N 0 0 142.154 0.052 10 0 ACAERN COC(=O)[C@@H]1N=C[C@@H](C)S1 95931794 168113180 /nfs/dbraw/zinc/11/31/80/168113180.db2.gz WCPBOAADQZAHIW-RFZPGFLSSA-N 0 0 159.210 0.692 10 0 ACAERN COC(=O)[C@@](C)(N)Cc1ccncc1 57489342 168113202 /nfs/dbraw/zinc/11/32/02/168113202.db2.gz UXHHJAUNIUUEFK-JTQLQIEISA-N 0 0 194.234 0.515 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccc(O)cc1 37459690 168113267 /nfs/dbraw/zinc/11/32/67/168113267.db2.gz OCJYCTHTNAOLIC-JTQLQIEISA-N 0 0 195.218 0.739 10 0 ACAERN COC(=O)[C@@H]1N[C@H]1C(F)(F)F 36379941 168113325 /nfs/dbraw/zinc/11/33/25/168113325.db2.gz YOGGAZCTTRTXSQ-PWNYCUMCSA-N 0 0 169.102 0.062 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2C(=O)CCC[C@@H]2N1 71973937 168113445 /nfs/dbraw/zinc/11/34/45/168113445.db2.gz NOSXPPLQXYUORL-CSMHCCOUSA-N 0 0 197.234 0.259 10 0 ACAERN COC(=O)[C@@H]1O[C@H]1C1CC1 39087353 168113473 /nfs/dbraw/zinc/11/34/73/168113473.db2.gz YEAHAYMURWQZKG-NTSWFWBYSA-N 0 0 142.154 0.337 10 0 ACAERN COC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 39088005 168113479 /nfs/dbraw/zinc/11/34/79/168113479.db2.gz KMUUKEWOHVXKLO-XVMARJQXSA-N 0 0 156.181 0.584 10 0 ACAERN COC(=O)C1=NNN(C)[C@H]1C 39088059 168113505 /nfs/dbraw/zinc/11/35/05/168113505.db2.gz ILVRSVKTKQDSIA-CRCLSJGQSA-N 0 0 157.173 0.229 10 0 ACAERN COC(=O)[C@@H]1[C@H]2C=CO[C@H]21 255970734 168113506 /nfs/dbraw/zinc/11/35/06/168113506.db2.gz DZFWDBPAHMWYPV-HSUXUTPPSA-N 0 0 140.138 0.318 10 0 ACAERN COC(=O)[C@@H]1N=C(C)CS1 39088183 168113564 /nfs/dbraw/zinc/11/35/64/168113564.db2.gz CMBXFBIXOBVMNN-RXMQYKEDSA-N 0 0 159.210 0.693 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C)N1C(C)C 39103502 168113567 /nfs/dbraw/zinc/11/35/67/168113567.db2.gz MTEIUMZJXOJPHH-CSTAXXSYSA-N 0 0 157.213 0.641 10 0 ACAERN COC(=O)[C@@](C)(N)Cn1cc(C)cn1 45436536 168113576 /nfs/dbraw/zinc/11/35/76/168113576.db2.gz PULZYTDZHBVBHU-VIFPVBQESA-N 0 0 197.238 0.082 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccncc1 37459713 168113600 /nfs/dbraw/zinc/11/36/00/168113600.db2.gz FCINTWVLPKDWOZ-VIFPVBQESA-N 0 0 180.207 0.429 10 0 ACAERN COC(=O)[C@@H]1N[C@H]2C=C[C@@H]1C2 39057635 168113667 /nfs/dbraw/zinc/11/36/67/168113667.db2.gz WZRBVFUKFKVISQ-DSYKOEDSSA-N 0 0 153.181 0.076 10 0 ACAERN COC(=O)[C@@H]1C[C@]1(F)OC 39087600 168113693 /nfs/dbraw/zinc/11/36/93/168113693.db2.gz KSQFZAJXSLCDEQ-NJGYIYPDSA-N 0 0 148.133 0.492 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccccn1 37459673 168113749 /nfs/dbraw/zinc/11/37/49/168113749.db2.gz RWEUFPCVEAOBQR-VIFPVBQESA-N 0 0 180.207 0.429 10 0 ACAERN COC(=O)[C@@H]1NC[C@H]2[C@@H]1C2(C)C 96031472 168113773 /nfs/dbraw/zinc/11/37/73/168113773.db2.gz KCIDWDVSBWPHLH-LYFYHCNISA-N 0 0 169.224 0.403 10 0 in-vitro ACAERN COC(=O)[C@@H]1OC=CS1 55167611 168113790 /nfs/dbraw/zinc/11/37/90/168113790.db2.gz WCFLTYQQJDNTOV-RXMQYKEDSA-N 0 0 146.167 0.720 10 0 ACAERN COC(=O)[C@@H]1NC12CCCC2 39087939 168113804 /nfs/dbraw/zinc/11/38/04/168113804.db2.gz DENDOHGUXUFTTL-LURJTMIESA-N 0 0 155.197 0.444 10 0 ACAERN COC(=O)[C@@H]1[C@H](OC)C1(C)C 39088107 168113815 /nfs/dbraw/zinc/11/38/15/168113815.db2.gz PKOOCVPOZCOXJH-WDSKDSINSA-N 0 0 158.197 0.830 10 0 ACAERN COC(=O)[C@@H]1Cc2cnc(=O)[nH]c2C1 217919867 168113836 /nfs/dbraw/zinc/11/38/36/168113836.db2.gz JFIZJCSTCNMERT-RXMQYKEDSA-N 0 0 194.190 0.070 10 0 ACAERN COC(=O)[C@@H]1[C@@H]2C=CO[C@@H]21 39087247 168113837 /nfs/dbraw/zinc/11/38/37/168113837.db2.gz DZFWDBPAHMWYPV-JKUQZMGJSA-N 0 0 140.138 0.318 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C)[C@@H]1CO 39087479 168113839 /nfs/dbraw/zinc/11/38/39/168113839.db2.gz YGIOEPMYVWDVOM-HCWXCVPCSA-N 0 0 144.170 0.034 10 0 ACAERN COC(=O)[C@@](C)(NO)C(C)C 39072945 168113857 /nfs/dbraw/zinc/11/38/57/168113857.db2.gz ARNYKOXXKSBTEH-ZETCQYMHSA-N 0 0 161.201 0.553 10 0 ACAERN COC(=O)[C@@](C)(N)COCC(C)C 45479756 168113865 /nfs/dbraw/zinc/11/38/65/168113865.db2.gz BTWHMQBWEYLLMY-VIFPVBQESA-N 0 0 189.255 0.549 10 0 ACAERN COC(=O)[C@@](C)(O)CC(C)(C)OC 50974313 168113913 /nfs/dbraw/zinc/11/39/13/168113913.db2.gz KMVKARKGSMKQAR-VIFPVBQESA-N 0 0 190.239 0.726 10 0 ACAERN COC(=O)[C@@](C)(N)CSC 39072954 168113924 /nfs/dbraw/zinc/11/39/24/168113924.db2.gz NEDPEFGKQWKCJW-LURJTMIESA-N 0 0 163.242 0.240 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C)[C@H]1OC 39087527 168113943 /nfs/dbraw/zinc/11/39/43/168113943.db2.gz PRSFMXBMFLUQJL-HSUXUTPPSA-N 0 0 144.170 0.440 10 0 ACAERN COC(=O)[C@@H]1C[C@]1(C)OC 32229944 168113990 /nfs/dbraw/zinc/11/39/90/168113990.db2.gz LPXAEMHNYWXEQI-FSPLSTOPSA-N 0 0 144.170 0.584 10 0 ACAERN COC(=O)[C@@H]1N[C@@H]1C(F)(F)F 36379943 168114017 /nfs/dbraw/zinc/11/40/17/168114017.db2.gz YOGGAZCTTRTXSQ-GBXIJSLDSA-N 0 0 169.102 0.062 10 0 ACAERN COC(=O)[C@@H]1Cc2cc(N)ccc2N1 39083762 168114039 /nfs/dbraw/zinc/11/40/39/168114039.db2.gz IVNLMTGEMBGSHB-VIFPVBQESA-N 0 0 192.218 0.778 10 0 ACAERN COC(=O)[C@@H]1[C@@H](OC)[C@@H]1C 39087529 168114074 /nfs/dbraw/zinc/11/40/74/168114074.db2.gz PRSFMXBMFLUQJL-SRQIZXRXSA-N 0 0 144.170 0.440 10 0 ACAERN COC(=O)[C@@H]1C[C@]1(C)CO 39087524 168114123 /nfs/dbraw/zinc/11/41/23/168114123.db2.gz IFWWNMZTPUMTPB-CAHLUQPWSA-N 0 0 144.170 0.178 10 0 ACAERN COC(=O)[C@@H]1ON=C(C)[C@@H]1C 39088023 168114165 /nfs/dbraw/zinc/11/41/65/168114165.db2.gz RKDWEYCDIQFHPA-UJURSFKZSA-N 0 0 157.169 0.570 10 0 ACAERN COC(=O)[C@@H]1OCCS1 39087596 168114186 /nfs/dbraw/zinc/11/41/86/168114186.db2.gz GKHZLCVXGAXEFH-RXMQYKEDSA-N 0 0 148.183 0.249 10 0 ACAERN COC(=O)[C@@H]1c2ccccc2CN1N 39083756 168114219 /nfs/dbraw/zinc/11/42/19/168114219.db2.gz LFTWMCXUIBDSSG-VIFPVBQESA-N 0 0 192.218 0.590 10 0 ACAERN COC(=O)[C@@H]1NC2CCC1CC2 207678076 168114229 /nfs/dbraw/zinc/11/42/29/168114229.db2.gz ICCFVKYDGHSTCZ-KAVNDROISA-N 0 0 169.224 0.690 10 0 ACAERN COC(=O)[C@@H]1Cc2cncnc2C1 217918291 168114234 /nfs/dbraw/zinc/11/42/34/168114234.db2.gz JVQQYGLAPWNNSV-ZCFIWIBFSA-N 0 0 178.191 0.364 10 0 ACAERN COC(=O)[C@@H]1C[C@H]1c1nc(C)no1 307520624 168114261 /nfs/dbraw/zinc/11/42/61/168114261.db2.gz RFPABPPTCQMVAF-PHDIDXHHSA-N 0 0 182.179 0.655 10 0 ACAERN COC(=O)[C@@](C)(NC=O)C(F)(F)F 43464785 168114297 /nfs/dbraw/zinc/11/42/97/168114297.db2.gz VTVHLJNKDLGLBE-RXMQYKEDSA-N 0 0 199.128 0.226 10 0 ACAERN COC(=O)[C@@](C)(N)c1cccc(O)c1 37459699 168114330 /nfs/dbraw/zinc/11/43/30/168114330.db2.gz CXVXAAIYTIMXQE-JTQLQIEISA-N 0 0 195.218 0.739 10 0 ACAERN COC(=O)[C@@H]1Cc2sccc2CN1 39332579 168114334 /nfs/dbraw/zinc/11/43/34/168114334.db2.gz MAEKZZBLFFOOLT-ZETCQYMHSA-N 0 0 197.259 0.935 10 0 ACAERN COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2 39112558 168114402 /nfs/dbraw/zinc/11/44/02/168114402.db2.gz JUWYWDVNKSBJCS-OZRXBMAMSA-N 0 0 196.202 0.357 10 0 ACAERN COC(=O)[C@@H]1[C@@H](C)[C@H]1CO 39087481 168114404 /nfs/dbraw/zinc/11/44/04/168114404.db2.gz YGIOEPMYVWDVOM-KVQBGUIXSA-N 0 0 144.170 0.034 10 0 ACAERN COC(=O)[C@@H]1[C@H]2C[C@@H]1[C@H](O)C2 39087956 168114434 /nfs/dbraw/zinc/11/44/34/168114434.db2.gz MREBIHACMAFCDR-BDVNFPICSA-N 0 0 156.181 0.176 10 0 ACAERN COC(=O)[C@@](C)(O)CC(C)C 50974043 168114486 /nfs/dbraw/zinc/11/44/86/168114486.db2.gz JFKSFMZJSKSSIG-QMMMGPOBSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)[C@@H]1C[C@]1(C)C(C)=O 39070325 168114493 /nfs/dbraw/zinc/11/44/93/168114493.db2.gz OCBGSKFPTWRCGU-POYBYMJQSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)[C@@H]1OC(C)(C)O[C@@H]1C 391136 168114494 /nfs/dbraw/zinc/11/44/94/168114494.db2.gz AELKYRWKHKGMAD-PHDIDXHHSA-N 0 0 174.196 0.699 10 0 ACAERN COC(=O)[C@@H]1[C@@H](OC)C1(C)C 39088109 168114497 /nfs/dbraw/zinc/11/44/97/168114497.db2.gz PKOOCVPOZCOXJH-NTSWFWBYSA-N 0 0 158.197 0.830 10 0 ACAERN COC(=O)C1=NNN(C)[C@@H]1C 39088058 168114516 /nfs/dbraw/zinc/11/45/16/168114516.db2.gz ILVRSVKTKQDSIA-RFZPGFLSSA-N 0 0 157.173 0.229 10 0 ACAERN COC(=O)[C@@H]1ON=C(C)[C@H]1C 39088024 168114543 /nfs/dbraw/zinc/11/45/43/168114543.db2.gz RKDWEYCDIQFHPA-INEUFUBQSA-N 0 0 157.169 0.570 10 0 ACAERN COC(=O)[C@@H]1N=C[C@H](C)S1 95931795 168114547 /nfs/dbraw/zinc/11/45/47/168114547.db2.gz WCPBOAADQZAHIW-CRCLSJGQSA-N 0 0 159.210 0.692 10 0 ACAERN COC(=O)[C@@](C)(N)COC(C)(C)C 45474228 168114607 /nfs/dbraw/zinc/11/46/07/168114607.db2.gz CHCZQVWOMMYFHV-VIFPVBQESA-N 0 0 189.255 0.692 10 0 ACAERN C=CC(=O)NC[C@@H]1C[C@@H]1C 135362091 343960094 /nfs/dbraw/zinc/96/00/94/343960094.db2.gz PQZOJZAZDSTOKH-BQBZGAKWSA-N 0 0 139.198 0.945 10 0 ACAERN COC(=O)[C@@H]1[C@H](C)[C@H]1OC 39087528 168114631 /nfs/dbraw/zinc/11/46/31/168114631.db2.gz PRSFMXBMFLUQJL-KVQBGUIXSA-N 0 0 144.170 0.440 10 0 ACAERN COC(=O)[C@@](C)(N)COCC1CC1 45504707 168114640 /nfs/dbraw/zinc/11/46/40/168114640.db2.gz YQVWJKPFPIDAAN-VIFPVBQESA-N 0 0 187.239 0.303 10 0 ACAERN COC(=O)[C@@H]1OCC=CC1=O 197275177 168114644 /nfs/dbraw/zinc/11/46/44/168114644.db2.gz IETAOVOGQIERHC-ZCFIWIBFSA-N 0 0 156.137 0.514 10 0 ACAERN COC(=O)[C@@H]1O[C@@H]1C1CC1 39087355 168114672 /nfs/dbraw/zinc/11/46/72/168114672.db2.gz YEAHAYMURWQZKG-PHDIDXHHSA-N 0 0 142.154 0.337 10 0 ACAERN COC(=O)[C@@]1(C)C[C@@]1(C)OC 39088111 168114788 /nfs/dbraw/zinc/11/47/88/168114788.db2.gz HVBORVZEOXKNKE-HTQZYQBOSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@]1(CO)C=CC1 39087392 168114831 /nfs/dbraw/zinc/11/48/31/168114831.db2.gz NPKMIGDJHMEBPI-ZETCQYMHSA-N 0 0 142.154 0.098 10 0 ACAERN COC(=O)[C@H](C)C1(O)CCC1 52250087 168114834 /nfs/dbraw/zinc/11/48/34/168114834.db2.gz KJMCCLIEVWDSJJ-LURJTMIESA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@@]1(C)NCCS1 39072951 168114854 /nfs/dbraw/zinc/11/48/54/168114854.db2.gz LDPISBPPJFKYQI-LURJTMIESA-N 0 0 161.226 0.212 10 0 ACAERN COC(=O)[C@@]1(O)CCCCC1=O 34257018 168114860 /nfs/dbraw/zinc/11/48/60/168114860.db2.gz CJKUIMQPWLRWOM-MRVPVSSYSA-N 0 0 172.180 0.034 10 0 ACAERN COC(=O)[C@@]1(C)CC[C@@H]1CO 39088128 168114875 /nfs/dbraw/zinc/11/48/75/168114875.db2.gz YXWZXZGAKCDJJP-SVRRBLITSA-N 0 0 158.197 0.568 10 0 ACAERN COC(=O)[C@@]1(N)CC=CS1 95934233 168114920 /nfs/dbraw/zinc/11/49/20/168114920.db2.gz UCCHSYJXSFJNLU-ZCFIWIBFSA-N 0 0 159.210 0.465 10 0 ACAERN COC(=O)[C@@]1(C)CC=C[C@@H]1O 39087971 168114947 /nfs/dbraw/zinc/11/49/47/168114947.db2.gz COMDAWMHYUERPM-XPUUQOCRSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)[C@@]1(C)C=C[C@@H](O)C1 39087976 168115038 /nfs/dbraw/zinc/11/50/38/168115038.db2.gz ZHMGSXYJSXVMGH-SVRRBLITSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)[C@@](C)(O)c1ccc(O)cc1 32133394 168115073 /nfs/dbraw/zinc/11/50/73/168115073.db2.gz MVPSRTNYIXVQOG-JTQLQIEISA-N 0 0 196.202 0.773 10 0 ACAERN COC(=O)[C@@]1(O)CCc2ccccc21 50974095 168115100 /nfs/dbraw/zinc/11/51/00/168115100.db2.gz YGNFXSSEYGXOTM-LLVKDONJSA-N 0 0 192.214 0.993 10 0 ACAERN COC(=O)[C@@]1(N)CC1=C=C1CC1 39058468 168115149 /nfs/dbraw/zinc/11/51/49/168115149.db2.gz SFLKEQBYWTYZGF-SECBINFHSA-N 0 0 165.192 0.506 10 0 ACAERN COC(=O)[C@@]12C=CC=C[C@@H]1O2 14618936 168115154 /nfs/dbraw/zinc/11/51/54/168115154.db2.gz QABTZOKANJRUFL-POYBYMJQSA-N 0 0 152.149 0.423 10 0 ACAERN COC(=O)[C@@]1(C)CC=C[C@H]1O 39087973 168115206 /nfs/dbraw/zinc/11/52/06/168115206.db2.gz COMDAWMHYUERPM-SVRRBLITSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)[C@@]1(C(C)=O)CCCO1 104845800 168115211 /nfs/dbraw/zinc/11/52/11/168115211.db2.gz TUQOCWFVPMGYJD-QMMMGPOBSA-N 0 0 172.180 0.298 10 0 ACAERN COC(=O)[C@@]12C[C@@H]1CCC2=O 39087856 168115213 /nfs/dbraw/zinc/11/52/13/168115213.db2.gz BPGXDVJKUAMWSX-XNCJUZBTSA-N 0 0 154.165 0.529 10 0 ACAERN COC(=O)[C@@]1(C)CC(C)=NN1 169473819 168115287 /nfs/dbraw/zinc/11/52/87/168115287.db2.gz LEVZTVNCNKTYEM-SSDOTTSWSA-N 0 0 156.185 0.287 10 0 ACAERN COC(=O)[C@H](C(C)=O)[C@H](C)C(C)=O 33608361 168115334 /nfs/dbraw/zinc/11/53/34/168115334.db2.gz ICETZAWQGQSRCU-XRGYYRRGSA-N 0 0 186.207 0.590 10 0 ACAERN COC(=O)[C@@]1(N(C)C)CCSC1 95533111 168115346 /nfs/dbraw/zinc/11/53/46/168115346.db2.gz HNCDAKPXOJCZET-MRVPVSSYSA-N 0 0 189.280 0.597 10 0 ACAERN COC(=O)[C@@]1(C)CC[C@H]1CO 39088130 168115398 /nfs/dbraw/zinc/11/53/98/168115398.db2.gz YXWZXZGAKCDJJP-XPUUQOCRSA-N 0 0 158.197 0.568 10 0 ACAERN COC(=O)[C@@]1(C)CC(=O)CCO1 222963843 168115443 /nfs/dbraw/zinc/11/54/43/168115443.db2.gz PXOCVCOIVIVRSR-MRVPVSSYSA-N 0 0 172.180 0.298 10 0 ACAERN COC(=O)[C@@]1(N)CCCSC1 61590510 168115465 /nfs/dbraw/zinc/11/54/65/168115465.db2.gz ZVIBNKCYPULIBV-SSDOTTSWSA-N 0 0 175.253 0.384 10 0 ACAERN COC(=O)[C@@]1(N)CC12CC2 39083056 168115505 /nfs/dbraw/zinc/11/55/05/168115505.db2.gz LKCTZTLSPMAXRS-ZETCQYMHSA-N 0 0 141.170 0.041 10 0 ACAERN COC(=O)[C@@]1(C)C=CCN1 90373593 168115516 /nfs/dbraw/zinc/11/55/16/168115516.db2.gz JQRSZYCKAFLBHT-SSDOTTSWSA-N 0 0 141.170 0.078 10 0 ACAERN COC(=O)[C@@]1(C)CCC[C@@H]1O 34592302 168115556 /nfs/dbraw/zinc/11/55/56/168115556.db2.gz CPSFDQWYYRRZAA-XPUUQOCRSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@@]1(N)C[C@@H](O)C[C@H](C)C1 39083238 168115561 /nfs/dbraw/zinc/11/55/61/168115561.db2.gz PBIKPQWJIBHNOW-ZKWXMUAHSA-N 0 0 187.239 0.038 10 0 ACAERN COC(=O)[C@@]1(O)CCC[C@H]1C 39088096 168115600 /nfs/dbraw/zinc/11/56/00/168115600.db2.gz DYRJIVMSWPMHLJ-HTRCEHHLSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@H](C)CN(C)CC(F)F 50068775 168115636 /nfs/dbraw/zinc/11/56/36/168115636.db2.gz GMXYKJOTZQJBQH-ZCFIWIBFSA-N 0 0 195.209 0.992 10 0 ACAERN COC(=O)[C@@](C)(O)c1cccc(O)c1 50974148 168115728 /nfs/dbraw/zinc/11/57/28/168115728.db2.gz QEMJNIJNMXXPQR-JTQLQIEISA-N 0 0 196.202 0.773 10 0 ACAERN COC(=O)[C@@](C)(O)c1cccnc1 50974071 168115767 /nfs/dbraw/zinc/11/57/67/168115767.db2.gz IZSSCXMVAPVMJH-VIFPVBQESA-N 0 0 181.191 0.462 10 0 ACAERN COC(=O)[C@@]1(C)C[C@]1(C)OC 39088113 168115844 /nfs/dbraw/zinc/11/58/44/168115844.db2.gz HVBORVZEOXKNKE-SFYZADRCSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@]1(O)CCC[C@@H]1C 39088097 168115929 /nfs/dbraw/zinc/11/59/29/168115929.db2.gz DYRJIVMSWPMHLJ-POYBYMJQSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@@]12CCCN1C2 39087317 168115954 /nfs/dbraw/zinc/11/59/54/168115954.db2.gz OLFYCPYATHONGW-JAMMHHFISA-N 0 0 141.170 0.008 10 0 ACAERN COC(=O)[C@@]1(C)CCCN1C(C)=O 306399437 168115957 /nfs/dbraw/zinc/11/59/57/168115957.db2.gz GAAFTYXLJISTGT-SECBINFHSA-N 0 0 185.223 0.560 10 0 ACAERN COC(=O)[C@H](C)CC1OCCO1 49805150 168116116 /nfs/dbraw/zinc/11/61/16/168116116.db2.gz KIBBUUBRDFTRBI-ZCFIWIBFSA-N 0 0 174.196 0.559 10 0 ACAERN COC(=O)[C@@]1(O)CC=CCC1 36455777 168116170 /nfs/dbraw/zinc/11/61/70/168116170.db2.gz DKHQPXRGMSTNCT-MRVPVSSYSA-N 0 0 156.181 0.631 10 0 ACAERN COC(=O)[C@H](C(C)=O)[C@@H](C)C(C)=O 33608357 168116202 /nfs/dbraw/zinc/11/62/02/168116202.db2.gz ICETZAWQGQSRCU-XNCJUZBTSA-N 0 0 186.207 0.590 10 0 ACAERN COC(=O)[C@@](C)(O)c1ccccn1 50974066 168116238 /nfs/dbraw/zinc/11/62/38/168116238.db2.gz NNCWNFDMEUWHDI-VIFPVBQESA-N 0 0 181.191 0.462 10 0 ACAERN COC(=O)[C@@]1(N)C=C1c1ccccc1 39083430 168116263 /nfs/dbraw/zinc/11/62/63/168116263.db2.gz RXCDKAOYWMDFFJ-LLVKDONJSA-N 0 0 189.214 0.954 10 0 ACAERN COC(=O)[C@@]1(C)C=C[C@H](O)C1 39087978 168116269 /nfs/dbraw/zinc/11/62/69/168116269.db2.gz ZHMGSXYJSXVMGH-XPUUQOCRSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)[C@@]1(C(F)(F)F)CN1 36379939 168116326 /nfs/dbraw/zinc/11/63/26/168116326.db2.gz UMLZQFLDTFSGLS-SCSAIBSYSA-N 0 0 169.102 0.064 10 0 ACAERN COC(=O)[C@@]1(C)CSC1=O 39087159 168116339 /nfs/dbraw/zinc/11/63/39/168116339.db2.gz XEBXUXGLFOOEEJ-ZCFIWIBFSA-N 0 0 160.194 0.439 10 0 ACAERN COC(=O)[C@H](C)Nc1cccnn1 52816023 168116460 /nfs/dbraw/zinc/11/64/60/168116460.db2.gz GHQBLQZKBMJVOS-LURJTMIESA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@H](C)Nc1cc(C)ncn1 40727167 168116466 /nfs/dbraw/zinc/11/64/66/168116466.db2.gz KZQUNRZIAGUMMZ-ZETCQYMHSA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@H](C)N1CCC(=O)CC1 43628595 168116548 /nfs/dbraw/zinc/11/65/48/168116548.db2.gz WFBUIYPFDBRVMM-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN COC(=O)[C@H](C)Oc1ncccc1O 39117149 168116618 /nfs/dbraw/zinc/11/66/18/168116618.db2.gz FRGJABAOFLZYDU-LURJTMIESA-N 0 0 197.190 0.728 10 0 ACAERN COC(=O)[C@H](C)C[S@@](=O)C(C)C 40960205 168116623 /nfs/dbraw/zinc/11/66/23/168116623.db2.gz IFHIHDBLEBALIL-KRTXAFLBSA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@H](C)Nc1ccncn1 40863091 168116698 /nfs/dbraw/zinc/11/66/98/168116698.db2.gz DTCNYBRTCKKNCM-LURJTMIESA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@H](C)Oc1ncccc1N 39117037 168116750 /nfs/dbraw/zinc/11/67/50/168116750.db2.gz FEQREATZYYFLNH-LURJTMIESA-N 0 0 196.206 0.604 10 0 ACAERN COC(=O)[C@H](C)N1C[C@@H](O)C2(CC2)C1 335333291 168116832 /nfs/dbraw/zinc/11/68/32/168116832.db2.gz TVIHCJVERFUFNS-JGVFFNPUSA-N 0 0 199.250 0.005 10 0 ACAERN COC(=O)[C@H](C)N(C)C1CC1 43628340 168116874 /nfs/dbraw/zinc/11/68/74/168116874.db2.gz WNIIRSKZBDUMFC-LURJTMIESA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)[C@H](C)NCCn1ccnc1 43627717 168116879 /nfs/dbraw/zinc/11/68/79/168116879.db2.gz CNUGUYXBOFRZNH-QMMMGPOBSA-N 0 0 197.238 0.034 10 0 ACAERN COC(=O)[C@H](C)N[C@H]1CCC[C@@H]1O 49360260 168116888 /nfs/dbraw/zinc/11/68/88/168116888.db2.gz TXZCGKRUYBXNCC-FXQIFTODSA-N 0 0 187.239 0.051 10 0 ACAERN COC(=O)[C@H](C)N(CCO)C(C)C 43629224 168116899 /nfs/dbraw/zinc/11/68/99/168116899.db2.gz KLHSICDKEWLLSI-QMMMGPOBSA-N 0 0 189.255 0.251 10 0 ACAERN COC(=O)[C@H](C)C[C@H](C)O 34649915 168116920 /nfs/dbraw/zinc/11/69/20/168116920.db2.gz XLCGFOOKLFEYKJ-RITPCOANSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)[C@H](C)Cn1ccnc1 35133353 168117092 /nfs/dbraw/zinc/11/70/92/168117092.db2.gz FIZWIUPCPGPMPN-SSDOTTSWSA-N 0 0 168.196 0.692 10 0 ACAERN COC(=O)[C@H](C)CN1CCC(=O)CC1 41635255 168117102 /nfs/dbraw/zinc/11/71/02/168117102.db2.gz DPKWNPWAUBBOCS-MRVPVSSYSA-N 0 0 199.250 0.460 10 0 ACAERN COC(=O)[C@H](C)S(=O)(=O)C(C)C 42288026 168117194 /nfs/dbraw/zinc/11/71/94/168117194.db2.gz OJZPPDVWSRRBKM-LURJTMIESA-N 0 0 194.252 0.371 10 0 ACAERN COC(=O)[C@H](C)Nc1ncc(N)cn1 49352383 168117197 /nfs/dbraw/zinc/11/71/97/168117197.db2.gz IIUAVJPLFFOBLS-YFKPBYRVSA-N 0 0 196.210 0.032 10 0 ACAERN COC(=O)[C@H](C)NCCCCCO 51021096 168117212 /nfs/dbraw/zinc/11/72/12/168117212.db2.gz NCDCLJMUQDZVHX-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN COC(=O)[C@H](C)NCc1ncc[nH]1 49715214 168117234 /nfs/dbraw/zinc/11/72/34/168117234.db2.gz DUCNXDLTXVKAEX-LURJTMIESA-N 0 0 183.211 0.061 10 0 ACAERN C=CC(=O)NC[C@H]1C[C@H]1C 135362033 343960101 /nfs/dbraw/zinc/96/01/01/343960101.db2.gz PQZOJZAZDSTOKH-RNFRBKRXSA-N 0 0 139.198 0.945 10 0 ACAERN COC(=O)[C@H](C)CNCC(F)(F)F 35133370 168117243 /nfs/dbraw/zinc/11/72/43/168117243.db2.gz HTWMYARHTYGRQA-RXMQYKEDSA-N 0 0 199.172 0.947 10 0 ACAERN COC(=O)[C@H](C)Nc1ccc(C)nn1 41045093 168117263 /nfs/dbraw/zinc/11/72/63/168117263.db2.gz WRGCMDJVCBTQSG-ZETCQYMHSA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@H](C)NCc1nccn1C 42223434 168117268 /nfs/dbraw/zinc/11/72/68/168117268.db2.gz RVCGDWDRULXQRF-ZETCQYMHSA-N 0 0 197.238 0.071 10 0 ACAERN COC(=O)[C@H](C)C[C@H](O)C1CC1 43371838 168117281 /nfs/dbraw/zinc/11/72/81/168117281.db2.gz SVWMRQUNGBZXJI-SVRRBLITSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)[C@H](C)NC1=NCCS1 49361030 168117287 /nfs/dbraw/zinc/11/72/87/168117287.db2.gz ATHBTRMRBYJVHB-YFKPBYRVSA-N 0 0 188.252 0.240 10 0 ACAERN COC(=O)[C@H](C)Nc1ccc(N)cn1 49352374 168117290 /nfs/dbraw/zinc/11/72/90/168117290.db2.gz HQCLRFBLVJTPEM-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@H](C)Cn1nc(C)nc1C 41050841 168117312 /nfs/dbraw/zinc/11/73/12/168117312.db2.gz WHOFTGILMDSMLI-ZCFIWIBFSA-N 0 0 197.238 0.704 10 0 ACAERN COC(=O)[C@H](C)N[C@@H]1CC1(C)C 45119170 168117375 /nfs/dbraw/zinc/11/73/75/168117375.db2.gz KUWJHCHOEYYWJE-NKWVEPMBSA-N 0 0 171.240 0.936 10 0 ACAERN COC(=O)[C@H](C)N[C@H]1CC1(C)C 45119174 168117403 /nfs/dbraw/zinc/11/74/03/168117403.db2.gz KUWJHCHOEYYWJE-BQBZGAKWSA-N 0 0 171.240 0.936 10 0 ACAERN COC(=O)[C@H](C)C[C@@H](C)O 34649916 168117410 /nfs/dbraw/zinc/11/74/10/168117410.db2.gz XLCGFOOKLFEYKJ-PHDIDXHHSA-N 0 0 146.186 0.566 10 0 ACAERN COC(=O)[C@H](C)NC1CCC1 44481383 168117411 /nfs/dbraw/zinc/11/74/11/168117411.db2.gz MVDSAPJRTUHVAX-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN COC(=O)[C@H](C)Nc1nccc(C)n1 61858971 168117467 /nfs/dbraw/zinc/11/74/67/168117467.db2.gz HOQRFYPCNKMXFG-ZETCQYMHSA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@H](C)NC(=O)n1ccnc1 26189433 168117470 /nfs/dbraw/zinc/11/74/70/168117470.db2.gz MRRQLDOJOWYOLU-LURJTMIESA-N 0 0 197.194 0.002 10 0 ACAERN COC(=O)[C@H](C)C[C@@H](O)C1CC1 43371841 168117479 /nfs/dbraw/zinc/11/74/79/168117479.db2.gz SVWMRQUNGBZXJI-HTRCEHHLSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)[C@H](C)NC(=O)CSC 42204167 168117633 /nfs/dbraw/zinc/11/76/33/168117633.db2.gz YFSCAYWWMJKSAO-YFKPBYRVSA-N 0 0 191.252 0.027 10 0 ACAERN COC(=O)[C@H](C)NCc1ccc[nH]1 51788767 168117635 /nfs/dbraw/zinc/11/76/35/168117635.db2.gz JTCRQSRRAATVBT-ZETCQYMHSA-N 0 0 182.223 0.666 10 0 ACAERN COC(=O)[C@H](C)C[S@](C)=O 40960357 168117642 /nfs/dbraw/zinc/11/76/42/168117642.db2.gz JTXAGOSYUIRHBT-GPXNAGAYSA-N 0 0 164.226 0.174 10 0 ACAERN COC(=O)[C@H](C)NCCOC(C)C 42223395 168117700 /nfs/dbraw/zinc/11/77/00/168117700.db2.gz KVODLHVMKURIBQ-QMMMGPOBSA-N 0 0 189.255 0.563 10 0 ACAERN COC(=O)[C@H](C)Nc1ncccc1N 49352316 168117732 /nfs/dbraw/zinc/11/77/32/168117732.db2.gz WFSZRRHZCUFKRL-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@H](C)N1C[C@H](O)C2(CC2)C1 335333293 168117761 /nfs/dbraw/zinc/11/77/61/168117761.db2.gz TVIHCJVERFUFNS-YUMQZZPRSA-N 0 0 199.250 0.005 10 0 ACAERN COC(=O)[C@H](C)Nc1ccc(N)nc1 49352048 168117768 /nfs/dbraw/zinc/11/77/68/168117768.db2.gz RCOXZAALXUQZMT-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@H](C)N1CCOC[C@@H]1C 43628410 168117802 /nfs/dbraw/zinc/11/78/02/168117802.db2.gz ZXIRXTYOBASWIH-YUMQZZPRSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)[C@H](C)Nc1cnccn1 35661086 168117827 /nfs/dbraw/zinc/11/78/27/168117827.db2.gz PJPLDBJVRBMFMT-LURJTMIESA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@H](C)Nc1ncccn1 35661082 168117831 /nfs/dbraw/zinc/11/78/31/168117831.db2.gz VIIQQHXAQIPIPE-LURJTMIESA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@H](C)NC(C)=S 39072937 168117835 /nfs/dbraw/zinc/11/78/35/168117835.db2.gz TUTJNEWABHIOJP-BYPYZUCNSA-N 0 0 161.226 0.485 10 0 ACAERN COC(=O)[C@H](C)N[C@@H]1CCC[C@@H]1O 49360254 168117853 /nfs/dbraw/zinc/11/78/53/168117853.db2.gz TXZCGKRUYBXNCC-RNJXMRFFSA-N 0 0 187.239 0.051 10 0 ACAERN COC(=O)[C@H](C)N(CCO)C1CC1 43629236 168117858 /nfs/dbraw/zinc/11/78/58/168117858.db2.gz AYLRGOUAVQTBCL-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)[C@H](C)Nc1ccnc(C)n1 54935825 168117865 /nfs/dbraw/zinc/11/78/65/168117865.db2.gz DVSHEBVBZBMPMA-LURJTMIESA-N 0 0 195.222 0.758 10 0 ACAERN COC(=O)[C@H](C)Nc1cncnc1 82711296 168117915 /nfs/dbraw/zinc/11/79/15/168117915.db2.gz KPMGXKBSTLGZHE-LURJTMIESA-N 0 0 181.195 0.450 10 0 ACAERN COC(=O)[C@H](C)N1CC1(C)C 5542383 168117940 /nfs/dbraw/zinc/11/79/40/168117940.db2.gz LTJUSNNEATUASF-AADKRJSRSA-N 0 0 157.213 0.642 10 0 ACAERN COC(=O)[C@H](C)C[S@](=O)C(C)C 40960202 168118035 /nfs/dbraw/zinc/11/80/35/168118035.db2.gz IFHIHDBLEBALIL-JMCQJSRRSA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@H](C)NC(=O)OC(C)C 44240856 168118051 /nfs/dbraw/zinc/11/80/51/168118051.db2.gz OLWCTLFBXGXEFD-LURJTMIESA-N 0 0 189.211 0.683 10 0 ACAERN COC(=O)[C@H](C)[C@@H](O)c1cccnc1 52249885 168118058 /nfs/dbraw/zinc/11/80/58/168118058.db2.gz VNFZPXOHZZJBRS-VXNVDRBHSA-N 0 0 195.218 0.924 10 0 ACAERN COC(=O)[C@H](C)C[S@@](C)=O 40960362 168118070 /nfs/dbraw/zinc/11/80/70/168118070.db2.gz JTXAGOSYUIRHBT-FWOIEVBISA-N 0 0 164.226 0.174 10 0 ACAERN COC(=O)[C@H](C)Nc1ccncc1N 49352054 168118098 /nfs/dbraw/zinc/11/80/98/168118098.db2.gz QBJFHIXDVAVMSH-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@H](N)Cc1cccn1C 44326699 168118233 /nfs/dbraw/zinc/11/82/33/168118233.db2.gz BLWFDWKMUXXQJT-MRVPVSSYSA-N 0 0 182.223 0.068 10 0 ACAERN COC(=O)[C@H](CSC)NC(C)C 45595379 168118268 /nfs/dbraw/zinc/11/82/68/168118268.db2.gz ALJDWHJCRZXYGG-ZETCQYMHSA-N 0 0 191.296 0.889 10 0 ACAERN COC(=O)[C@H](C1CC1)N(C)C 84093124 168118278 /nfs/dbraw/zinc/11/82/78/168118278.db2.gz ZCKSTFWNKHXLKH-ZETCQYMHSA-N 0 0 157.213 0.500 10 0 ACAERN COC(=O)[C@H](N)Cc1c(C)n[nH]c1C 44338922 168118292 /nfs/dbraw/zinc/11/82/92/168118292.db2.gz YLLSGVPGJAVQJY-MRVPVSSYSA-N 0 0 197.238 0.069 10 0 ACAERN COC(=O)[C@H](CCC(C)=O)C(C)=O 33506289 168118296 /nfs/dbraw/zinc/11/82/96/168118296.db2.gz XMLGBZPOJUOGOO-MRVPVSSYSA-N 0 0 186.207 0.734 10 0 in-vitro ACAERN COC(=O)[C@H](C)c1cncnc1OC 114822483 168118328 /nfs/dbraw/zinc/11/83/28/168118328.db2.gz NGCYXTRWXLKJRJ-ZCFIWIBFSA-N 0 0 196.206 0.762 10 0 ACAERN COC(=O)[C@H](Cc1ccccc1)NO 14503091 168118329 /nfs/dbraw/zinc/11/83/29/168118329.db2.gz XWTLLHXUXQIOAT-VIFPVBQESA-N 0 0 195.218 0.750 10 0 ACAERN COC(=O)[C@H](C)[S@](=O)C(C)C 43637477 168118338 /nfs/dbraw/zinc/11/83/38/168118338.db2.gz XNAHCOFWXXXKEL-KGFZYKRKSA-N 0 0 178.253 0.705 10 0 ACAERN COC(=O)[C@H](F)C(=O)[C@@H](C)F 100294355 168118378 /nfs/dbraw/zinc/11/83/78/168118378.db2.gz UIJHYJLCCFJKGO-QWWZWVQMSA-N 0 0 166.123 0.425 10 0 ACAERN COC(=O)[C@H](C)n1cc(C)nn1 114825132 168118428 /nfs/dbraw/zinc/11/84/28/168118428.db2.gz NLBODYREDRXJMS-LURJTMIESA-N 0 0 169.184 0.321 10 0 ACAERN COC(=O)[C@H](C)[C@@]1(O)CCSC1 52249285 168118442 /nfs/dbraw/zinc/11/84/42/168118442.db2.gz GZUXXYLZZUNHNA-POYBYMJQSA-N 0 0 190.264 0.664 10 0 ACAERN COC(=O)[C@H](N)Cc1ccc[nH]1 44326907 168118493 /nfs/dbraw/zinc/11/84/93/168118493.db2.gz AMCHGRPOFJZGBK-SSDOTTSWSA-N 0 0 168.196 0.058 10 0 ACAERN COC(=O)[C@H](CC(C)C)NC=O 39401004 168118511 /nfs/dbraw/zinc/11/85/11/168118511.db2.gz FDUSHKYJDLEYQF-ZETCQYMHSA-N 0 0 173.212 0.320 10 0 ACAERN COC(=O)[C@H](C)c1nc(C)no1 222927014 168118519 /nfs/dbraw/zinc/11/85/19/168118519.db2.gz LEEHBDRDTUDETE-SCSAIBSYSA-N 0 0 170.168 0.655 10 0 ACAERN COC(=O)[C@H](N)C1=CCCCC1 75557898 168118654 /nfs/dbraw/zinc/11/86/54/168118654.db2.gz ZAKCLQYNOIZLEF-MRVPVSSYSA-N 0 0 169.224 0.987 10 0 ACAERN COC(=O)[C@H](N)C(C)(F)F 39057609 168118725 /nfs/dbraw/zinc/11/87/25/168118725.db2.gz XGBYRPAKIAUCHJ-VKHMYHEASA-N 0 0 153.128 0.142 10 0 ACAERN COC(=O)[C@H](N)COCC(C)C 45501867 168118742 /nfs/dbraw/zinc/11/87/42/168118742.db2.gz HWUGAXPBGUWGTK-SSDOTTSWSA-N 0 0 175.228 0.159 10 0 ACAERN COC(=O)[C@H](C)[C@]1(O)CCSC1 52249283 168118788 /nfs/dbraw/zinc/11/87/88/168118788.db2.gz GZUXXYLZZUNHNA-XPUUQOCRSA-N 0 0 190.264 0.664 10 0 ACAERN COC(=O)[C@H](C)[S@@](=O)C(C)C 43637478 168118802 /nfs/dbraw/zinc/11/88/02/168118802.db2.gz XNAHCOFWXXXKEL-UPONEAKYSA-N 0 0 178.253 0.705 10 0 ACAERN COC(=O)[C@H](N)[C@@H](C)c1c[nH]cn1 38761047 168118825 /nfs/dbraw/zinc/11/88/25/168118825.db2.gz RBBQPXMYKYGYEN-CAHLUQPWSA-N 0 0 183.211 0.014 10 0 ACAERN COC(=O)[C@H](N)[C@H](C)c1c[nH]cn1 38761049 168118873 /nfs/dbraw/zinc/11/88/73/168118873.db2.gz RBBQPXMYKYGYEN-IYSWYEEDSA-N 0 0 183.211 0.014 10 0 ACAERN COC(=O)[C@H](F)C(=O)CF 100294171 168118948 /nfs/dbraw/zinc/11/89/48/168118948.db2.gz DLNXEQBSDIIGBC-SCSAIBSYSA-N 0 0 152.096 0.036 10 0 ACAERN COC(=O)[C@H](N)C1(F)CCCC1 39111927 168119171 /nfs/dbraw/zinc/11/91/71/168119171.db2.gz NYTBMPKZHUBBJF-LURJTMIESA-N 0 0 175.203 0.769 10 0 ACAERN COC(=O)[C@H](C)N1CN=NC1=S 49360789 168119212 /nfs/dbraw/zinc/11/92/12/168119212.db2.gz VHWCLJCNULWFEI-BYPYZUCNSA-N 0 0 187.224 0.301 10 0 ACAERN COC(=O)[C@H](F)C(=O)[C@H](C)F 100294353 168119445 /nfs/dbraw/zinc/11/94/45/168119445.db2.gz UIJHYJLCCFJKGO-IUYQGCFVSA-N 0 0 166.123 0.425 10 0 ACAERN COC(=O)[C@H](N)COC1CCC1 50521555 168119473 /nfs/dbraw/zinc/11/94/73/168119473.db2.gz VPQOFIOJKJZGIH-SSDOTTSWSA-N 0 0 173.212 0.056 10 0 ACAERN COC(=O)[C@H](CO)Nc1ccccn1 50070241 168119510 /nfs/dbraw/zinc/11/95/10/168119510.db2.gz SBPAMGFLHATXBU-ZETCQYMHSA-N 0 0 196.206 0.027 10 0 ACAERN COC(=O)[C@H](C)n1nncc1C 114824825 168119553 /nfs/dbraw/zinc/11/95/53/168119553.db2.gz AEGYREHCVPRLFJ-LURJTMIESA-N 0 0 169.184 0.321 10 0 ACAERN COC(=O)[C@H](N)Cc1ccc(C)o1 44326720 168119634 /nfs/dbraw/zinc/11/96/34/168119634.db2.gz DEIGYJIURQCEDZ-MRVPVSSYSA-N 0 0 183.207 0.631 10 0 ACAERN COC(=O)[C@H](N)COC1CCCC1 45505622 168119642 /nfs/dbraw/zinc/11/96/42/168119642.db2.gz UJHIPGNKHREBDF-MRVPVSSYSA-N 0 0 187.239 0.446 10 0 ACAERN COC(=O)[C@H](N)Cc1c(C)noc1C 19763552 168119654 /nfs/dbraw/zinc/11/96/54/168119654.db2.gz BVGGRRFXBNXKIK-MRVPVSSYSA-N 0 0 198.222 0.334 10 0 ACAERN COC(=O)[C@H](C)[C@H](O)c1cccnc1 36448501 168119794 /nfs/dbraw/zinc/11/97/94/168119794.db2.gz VNFZPXOHZZJBRS-APPZFPTMSA-N 0 0 195.218 0.924 10 0 ACAERN COC(=O)[C@H](C)[S@](=O)CC(C)C 49851599 168119799 /nfs/dbraw/zinc/11/97/99/168119799.db2.gz OLTYIWXXUCFGQG-MADCSZMMSA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@H](C)n1nc(C)nc1C 47840613 168119874 /nfs/dbraw/zinc/11/98/74/168119874.db2.gz GLTBHQQZUBYVCE-YFKPBYRVSA-N 0 0 183.211 0.629 10 0 ACAERN COC(=O)[C@H](N)COCCC(C)C 45478754 168119911 /nfs/dbraw/zinc/11/99/11/168119911.db2.gz DODOJPFZSKUTMB-MRVPVSSYSA-N 0 0 189.255 0.549 10 0 ACAERN COC(=O)[C@H](CSC)NC1CC1 45595393 168119922 /nfs/dbraw/zinc/11/99/22/168119922.db2.gz DGUNZWBSWWMMHO-ZETCQYMHSA-N 0 0 189.280 0.643 10 0 ACAERN COC(=O)[C@H](N)Cn1cnc(C)c1C 51928150 168119942 /nfs/dbraw/zinc/11/99/42/168119942.db2.gz XSZHHKHJAZQRKQ-MRVPVSSYSA-N 0 0 197.238 0.000 10 0 ACAERN COC(=O)[C@H](C)[S@@](=O)CC(C)C 49851600 168119954 /nfs/dbraw/zinc/11/99/54/168119954.db2.gz OLTYIWXXUCFGQG-JVXZTZIISA-N 0 0 192.280 0.953 10 0 ACAERN COC(=O)[C@H](CO)Nc1ccncc1 50070402 168119958 /nfs/dbraw/zinc/11/99/58/168119958.db2.gz FUAJXGLBEVRCQN-QMMMGPOBSA-N 0 0 196.206 0.027 10 0 ACAERN COC(=O)[C@H](N)c1ccc(C)o1 39058723 168119967 /nfs/dbraw/zinc/11/99/67/168119967.db2.gz RZKSHBXQJHJFGE-SSDOTTSWSA-N 0 0 169.180 0.761 10 0 ACAERN COC(=O)[C@H](N)CCSC(F)F 69595942 168119977 /nfs/dbraw/zinc/11/99/77/168119977.db2.gz JWMZRQUXTILQND-SCSAIBSYSA-N 0 0 199.222 0.833 10 0 ACAERN COC(=O)[C@H](NC1CC1)C1CC1 41047491 168120044 /nfs/dbraw/zinc/12/00/44/168120044.db2.gz OYKZTWJWASGMOR-MRVPVSSYSA-N 0 0 169.224 0.690 10 0 ACAERN COC(=O)[C@H](O)Cc1ccccn1 32007505 168120065 /nfs/dbraw/zinc/12/00/65/168120065.db2.gz KECFHVSQQKPTRB-MRVPVSSYSA-N 0 0 181.191 0.158 10 0 ACAERN COC(=O)[C@H](O)c1cccn1C 77263207 168120110 /nfs/dbraw/zinc/12/01/10/168120110.db2.gz NFWFVBJQPANMGH-SSDOTTSWSA-N 0 0 169.180 0.232 10 0 ACAERN COC(=O)[C@H]1CC(=O)c2cccn21 39116364 168120137 /nfs/dbraw/zinc/12/01/37/168120137.db2.gz XNKRSPRKDIVKAC-SSDOTTSWSA-N 0 0 179.175 0.789 10 0 ACAERN COC(=O)[C@H]1C=C[C@H](C)NO1 39088033 168120156 /nfs/dbraw/zinc/12/01/56/168120156.db2.gz NKFGZCPHEFVPFY-NTSWFWBYSA-N 0 0 157.169 0.008 10 0 ACAERN COC(=O)[C@H](O)Cc1ccccc1F 32009607 168120338 /nfs/dbraw/zinc/12/03/38/168120338.db2.gz WTNGBRRKWMPAIO-SECBINFHSA-N 0 0 198.193 0.902 10 0 ACAERN COC(=O)[C@H]1CC=CO1 39117632 168120372 /nfs/dbraw/zinc/12/03/72/168120372.db2.gz BFTPRZQSIUCVMU-RXMQYKEDSA-N 0 0 128.127 0.462 10 0 ACAERN COC(=O)[C@H](NC=O)c1ccccc1 13356505 168120400 /nfs/dbraw/zinc/12/04/00/168120400.db2.gz QGPNISBFBVSHOU-SECBINFHSA-N 0 0 193.202 0.647 10 0 ACAERN COC(=O)[C@H]1C=CC[C@@H]1O 39087399 168120437 /nfs/dbraw/zinc/12/04/37/168120437.db2.gz GMJOGLCIZJRFKQ-WDSKDSINSA-N 0 0 142.154 0.096 10 0 ACAERN COC(=O)[C@H]1C=C[C@@H](NC(C)=O)CC1 39084462 168120522 /nfs/dbraw/zinc/12/05/22/168120522.db2.gz OANXMLIELYUPMA-DTWKUNHWSA-N 0 0 197.234 0.630 10 0 ACAERN COC(=O)[C@H](O)c1cc(C)n(C)c1C 77296231 168120541 /nfs/dbraw/zinc/12/05/41/168120541.db2.gz MMRSNCAHGQXCCJ-SECBINFHSA-N 0 0 197.234 0.848 10 0 ACAERN COC(=O)[C@H]1CCC(=O)[C@@H]1C 14592686 168120565 /nfs/dbraw/zinc/12/05/65/168120565.db2.gz IATVCORCSRARMM-RITPCOANSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)C1=C(O)CC[C@@H]1C 36419792 168120569 /nfs/dbraw/zinc/12/05/69/168120569.db2.gz SVYJAKSNXZQAQI-CAHLUQPWSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)[C@H]1CC(C(C)C)=NO1 34479298 168120614 /nfs/dbraw/zinc/12/06/14/168120614.db2.gz DSLABALBWZOCJQ-SSDOTTSWSA-N 0 0 171.196 0.960 10 0 ACAERN COC(=O)[C@H](O)[C@@H]1CC=CCC1 50974691 168120618 /nfs/dbraw/zinc/12/06/18/168120618.db2.gz VKADEOZCBAKTKS-HTQZYQBOSA-N 0 0 170.208 0.877 10 0 ACAERN COC(=O)[C@H]1C=C[C@@H](C)NO1 39088032 168120633 /nfs/dbraw/zinc/12/06/33/168120633.db2.gz NKFGZCPHEFVPFY-PHDIDXHHSA-N 0 0 157.169 0.008 10 0 ACAERN COC(=O)[C@H]1CC(=C(F)F)CN1 223976787 168120689 /nfs/dbraw/zinc/12/06/89/168120689.db2.gz DMKCAASRFYEMCH-RXMQYKEDSA-N 0 0 177.150 0.672 10 0 ACAERN COC(=O)[C@H]1C=COC1 39117701 168120708 /nfs/dbraw/zinc/12/07/08/168120708.db2.gz NJXOJDHZQPJWMY-YFKPBYRVSA-N 0 0 128.127 0.320 10 0 ACAERN COC(=O)[C@H]1C(C)=NO[C@@H]1C 100238776 168120754 /nfs/dbraw/zinc/12/07/54/168120754.db2.gz USTHYBGIDNPKPW-RITPCOANSA-N 0 0 157.169 0.570 10 0 ACAERN COC(=O)[C@H]1C=CCC(=O)C1 39087880 168120756 /nfs/dbraw/zinc/12/07/56/168120756.db2.gz FAMOFMDINHZUNQ-LURJTMIESA-N 0 0 154.165 0.695 10 0 ACAERN COC(=O)[C@H]1C=CC[C@@H](C)O1 39087988 168120758 /nfs/dbraw/zinc/12/07/58/168120758.db2.gz JJPDBYYISDTBEA-RNFRBKRXSA-N 0 0 156.181 0.893 10 0 ACAERN COC(=O)[C@H]1CC=C[C@@H](C)N1 39057775 168120762 /nfs/dbraw/zinc/12/07/62/168120762.db2.gz SVZJUMBJECDBKR-RNFRBKRXSA-N 0 0 155.197 0.466 10 0 ACAERN COC(=O)C1=C(O)CCCC(=O)CC1 62720477 168120842 /nfs/dbraw/zinc/12/08/42/168120842.db2.gz DUBLBWXHCFVKSO-QMMMGPOBSA-N 0 0 198.218 0.878 10 0 ACAERN COC(=O)[C@H](O)Cc1cccnc1 32007509 168120859 /nfs/dbraw/zinc/12/08/59/168120859.db2.gz GOJDBBOILVPTSS-MRVPVSSYSA-N 0 0 181.191 0.158 10 0 ACAERN COC(=O)[C@H](O)c1ccc(O)cc1 5997229 168120876 /nfs/dbraw/zinc/12/08/76/168120876.db2.gz DHPYYPJMQRYNLX-MRVPVSSYSA-N 0 0 182.175 0.599 10 0 ACAERN COC(=O)[C@H](O)[C@H]1CC=CCC1 50974685 168120888 /nfs/dbraw/zinc/12/08/88/168120888.db2.gz VKADEOZCBAKTKS-JGVFFNPUSA-N 0 0 170.208 0.877 10 0 ACAERN COC(=O)[C@H]1C=C[C@H](NC(C)=O)CC1 39084461 168120921 /nfs/dbraw/zinc/12/09/21/168120921.db2.gz OANXMLIELYUPMA-IUCAKERBSA-N 0 0 197.234 0.630 10 0 ACAERN COC(=O)[C@H](O)c1cccc(N)c1 34425479 168121038 /nfs/dbraw/zinc/12/10/38/168121038.db2.gz VASBPDBWVXSWTB-MRVPVSSYSA-N 0 0 181.191 0.475 10 0 ACAERN COC(=O)[C@H]1CCC(=S)N1 33840069 168121056 /nfs/dbraw/zinc/12/10/56/168121056.db2.gz BDNFWMHPTDPFIT-SCSAIBSYSA-N 0 0 159.210 0.239 10 0 ACAERN COC(=O)[C@H](O)Cc1cccs1 32007894 168121061 /nfs/dbraw/zinc/12/10/61/168121061.db2.gz MWJVBDNMJGKBBJ-SSDOTTSWSA-N 0 0 186.232 0.825 10 0 ACAERN COC(=O)[C@H]1C(C)=NO[C@H]1C 100238778 168121069 /nfs/dbraw/zinc/12/10/69/168121069.db2.gz USTHYBGIDNPKPW-WDSKDSINSA-N 0 0 157.169 0.570 10 0 ACAERN COC(=O)[C@H]1CC=C[C@H](C)N1 39087888 168121086 /nfs/dbraw/zinc/12/10/86/168121086.db2.gz SVZJUMBJECDBKR-NKWVEPMBSA-N 0 0 155.197 0.466 10 0 ACAERN COC(=O)[C@H]1CC=COC1 39087398 168121095 /nfs/dbraw/zinc/12/10/95/168121095.db2.gz RBYITDVGMLBQJI-LURJTMIESA-N 0 0 142.154 0.710 10 0 ACAERN COC(=O)[C@H](NC1CC1)C(C)C 41049526 168121112 /nfs/dbraw/zinc/12/11/12/168121112.db2.gz IYZSKXITZDALIP-MRVPVSSYSA-N 0 0 171.240 0.936 10 0 ACAERN COC(=O)[C@H](O)c1ccc[nH]1 77260851 168121135 /nfs/dbraw/zinc/12/11/35/168121135.db2.gz CQXJKZWDMIUILY-ZCFIWIBFSA-N 0 0 155.153 0.221 10 0 ACAERN COC(=O)[C@H]1C=COCC1 39087402 168121236 /nfs/dbraw/zinc/12/12/36/168121236.db2.gz QGRJBHKGIAEZBP-LURJTMIESA-N 0 0 142.154 0.710 10 0 ACAERN COC(=O)[C@H]1C=CCO1 39117708 168121299 /nfs/dbraw/zinc/12/12/99/168121299.db2.gz JEXXYHJLISOZHN-RXMQYKEDSA-N 0 0 128.127 0.114 10 0 ACAERN COC(=O)[C@H](N=O)C(=O)C(C)C 98096585 168121311 /nfs/dbraw/zinc/12/13/11/168121311.db2.gz ISBQVTURVGREBA-RXMQYKEDSA-N 0 0 173.168 0.520 10 0 ACAERN COC(=O)[C@H]1C=CC[C@H](C)O1 39087987 168121331 /nfs/dbraw/zinc/12/13/31/168121331.db2.gz JJPDBYYISDTBEA-NKWVEPMBSA-N 0 0 156.181 0.893 10 0 ACAERN COC(=O)[C@H]1C(=O)OCC1(C)C 104845924 168121388 /nfs/dbraw/zinc/12/13/88/168121388.db2.gz UGFSLYQZMDEFAQ-YFKPBYRVSA-N 0 0 172.180 0.359 10 0 ACAERN COC(=O)[C@H]1CC=C[C@H]1O 34566701 168121421 /nfs/dbraw/zinc/12/14/21/168121421.db2.gz VIISFWHULVEBKX-NTSWFWBYSA-N 0 0 142.154 0.096 10 0 ACAERN COC(=O)[C@H]1CC(C)(C)NO1 39088194 168121439 /nfs/dbraw/zinc/12/14/39/168121439.db2.gz FPHOFGFAMBCLBA-RXMQYKEDSA-N 0 0 159.185 0.232 10 0 ACAERN COC(=O)C1=CNNCCC1 38350213 168121448 /nfs/dbraw/zinc/12/14/48/168121448.db2.gz NGEGMPFAONRKFF-ZCFIWIBFSA-N 0 0 156.185 0.145 10 0 ACAERN COC(=O)[C@H]1C=CCCO1 39087378 168121471 /nfs/dbraw/zinc/12/14/71/168121471.db2.gz DCCHWISWOMKJBB-ZCFIWIBFSA-N 0 0 142.154 0.505 10 0 ACAERN COC(=O)[C@H](O)c1cc[nH]c1 77260855 168121525 /nfs/dbraw/zinc/12/15/25/168121525.db2.gz HXIACRMKYGPOKY-ZCFIWIBFSA-N 0 0 155.153 0.221 10 0 ACAERN COC(=O)[C@H]1CC=CN1 100286297 168121588 /nfs/dbraw/zinc/12/15/88/168121588.db2.gz KGOWJPZCBPFCEL-RXMQYKEDSA-N 0 0 127.143 0.035 10 0 ACAERN COC(=O)[C@H](O)[C@H](O)c1ccccc1 403248 168121593 /nfs/dbraw/zinc/12/15/93/168121593.db2.gz IXDRYSIPXMREGK-RKDXNWHRSA-N 0 0 196.202 0.254 10 0 ACAERN COC(=O)[C@H](O)c1cc(C)[nH]c1C 77270586 168121623 /nfs/dbraw/zinc/12/16/23/168121623.db2.gz APMOXTLWXHVIKI-MRVPVSSYSA-N 0 0 183.207 0.838 10 0 ACAERN COC(=O)[C@H]1CCC(OC)(OC)C1 39212354 168121857 /nfs/dbraw/zinc/12/18/57/168121857.db2.gz CBVJMGDRQPEDJV-ZETCQYMHSA-N 0 0 188.223 0.949 10 0 ACAERN COC(=O)[C@H]1CCC=CO1 44199673 168121860 /nfs/dbraw/zinc/12/18/60/168121860.db2.gz CJTTXGOOWXOTSV-ZCFIWIBFSA-N 0 0 142.154 0.852 10 0 ACAERN COC(=O)[C@H]1CCCC[C@H]1CO 34234393 168121920 /nfs/dbraw/zinc/12/19/20/168121920.db2.gz KZNXMMWIDJRYAG-YUMQZZPRSA-N 0 0 172.224 0.958 10 0 ACAERN COC(=O)[C@H]1CCC(C)=N1 39072791 168121932 /nfs/dbraw/zinc/12/19/32/168121932.db2.gz SDIGDXVEQHGMAA-ZCFIWIBFSA-N 0 0 141.170 0.783 10 0 ACAERN COC(=O)[C@H]1CCC=N1 13508502 168121960 /nfs/dbraw/zinc/12/19/60/168121960.db2.gz UUOIGFORPIYIRI-RXMQYKEDSA-N 0 0 127.143 0.393 10 0 ACAERN COC(=O)[C@H]1CCC(C)=NN1 39057865 168122043 /nfs/dbraw/zinc/12/20/43/168122043.db2.gz UNWYXRSVLTYNDB-ZCFIWIBFSA-N 0 0 156.185 0.287 10 0 ACAERN COC(=O)[C@H]1Cc2sccc2CN1 39332580 168122220 /nfs/dbraw/zinc/12/22/20/168122220.db2.gz MAEKZZBLFFOOLT-SSDOTTSWSA-N 0 0 197.259 0.935 10 0 ACAERN COC(=O)[C@H]1NC(=O)CC1(C)C 196008868 168122245 /nfs/dbraw/zinc/12/22/45/168122245.db2.gz YJXSPSMYWGBGMS-ZCFIWIBFSA-N 0 0 171.196 0.074 10 0 ACAERN COC(=O)[C@H]1Cc2cncnc2C1 217918380 168122298 /nfs/dbraw/zinc/12/22/98/168122298.db2.gz JVQQYGLAPWNNSV-LURJTMIESA-N 0 0 178.191 0.364 10 0 ACAERN COC(=O)[C@H]1N=C[C@H](C)S1 256008400 168122303 /nfs/dbraw/zinc/12/23/03/168122303.db2.gz WCPBOAADQZAHIW-WHFBIAKZSA-N 0 0 159.210 0.692 10 0 ACAERN COC(=O)[C@H]1C[C@H](F)CCO1 39088978 168122334 /nfs/dbraw/zinc/12/23/34/168122334.db2.gz LBMDWIPBGKOEPK-PHDIDXHHSA-N 0 0 162.160 0.677 10 0 ACAERN COC(=O)[C@H]1C[C@@H](F)CCO1 39088979 168122387 /nfs/dbraw/zinc/12/23/87/168122387.db2.gz LBMDWIPBGKOEPK-NTSWFWBYSA-N 0 0 162.160 0.677 10 0 ACAERN COC(=O)[C@H]1CS[C@H](C)C1=O 39259958 168122390 /nfs/dbraw/zinc/12/23/90/168122390.db2.gz HLNPATHSTGXZRT-UHNVWZDZSA-N 0 0 174.221 0.480 10 0 ACAERN COC(=O)[C@H]1C[C@@H]1OC(C)=O 1767656 168122406 /nfs/dbraw/zinc/12/24/06/168122406.db2.gz YWWPPUZWGMJPTD-WDSKDSINSA-N 0 0 158.153 0.111 10 0 ACAERN COC(=O)[C@H]1C[C@H]1CCO 148378278 168122412 /nfs/dbraw/zinc/12/24/12/168122412.db2.gz MQNJPIDNFCSASL-RITPCOANSA-N 0 0 144.170 0.178 10 0 ACAERN COC(=O)[C@H]1CO[C@@H](C(C)(C)C)N1 32915221 168122450 /nfs/dbraw/zinc/12/24/50/168122450.db2.gz FCOMFAAEZRWCKY-SVRRBLITSA-N 0 0 187.239 0.520 10 0 ACAERN COC(=O)[C@H]1N=C[C@@H](C)S1 256008399 168122458 /nfs/dbraw/zinc/12/24/58/168122458.db2.gz WCPBOAADQZAHIW-UHNVWZDZSA-N 0 0 159.210 0.692 10 0 ACAERN COC(=O)C1=NNN(C)[C@H]1C 39088061 168122592 /nfs/dbraw/zinc/12/25/92/168122592.db2.gz ILVRSVKTKQDSIA-WHFBIAKZSA-N 0 0 157.173 0.229 10 0 ACAERN COC(=O)[C@H]1C[C@H]2C=C[C@@H]1O2 39087851 168122631 /nfs/dbraw/zinc/12/26/31/168122631.db2.gz OZONFNLDQRXRGI-VQVTYTSYSA-N 0 0 154.165 0.503 10 0 ACAERN COC(=O)[C@H]1Cc2cnc(=O)[nH]c2C1 217919950 168122640 /nfs/dbraw/zinc/12/26/40/168122640.db2.gz JFIZJCSTCNMERT-YFKPBYRVSA-N 0 0 194.190 0.070 10 0 ACAERN COC(=O)[C@H]1CNC(=S)C1 39399539 168122660 /nfs/dbraw/zinc/12/26/60/168122660.db2.gz IBHUHRPJPCKCQI-SCSAIBSYSA-N 0 0 159.210 0.096 10 0 ACAERN COC(=O)[C@H]1C[C@H]2CC[C@@H]1[C@H](O)C2 76932167 168122678 /nfs/dbraw/zinc/12/26/78/168122678.db2.gz HFIRAHKXIVJIBZ-RYPBNFRJSA-N 0 0 184.235 0.957 10 0 ACAERN COC(=O)[C@H]1C[C@@H](C)OC1=O 98044459 168122700 /nfs/dbraw/zinc/12/27/00/168122700.db2.gz SSFOINLQPHQBMJ-RFZPGFLSSA-N 0 0 158.153 0.111 10 0 ACAERN COC(=O)C1=NNN(C)[C@@H]1C 39088060 168122734 /nfs/dbraw/zinc/12/27/34/168122734.db2.gz ILVRSVKTKQDSIA-UHNVWZDZSA-N 0 0 157.173 0.229 10 0 ACAERN COC(=O)[C@H]1CSCC[C@H]1O 34075898 168122766 /nfs/dbraw/zinc/12/27/66/168122766.db2.gz WCYCFRFETLXIJS-NTSWFWBYSA-N 0 0 176.237 0.273 10 0 ACAERN COC(=O)[C@H]1C[C@@]1(C)C(C)=O 39070319 168122776 /nfs/dbraw/zinc/12/27/76/168122776.db2.gz OCBGSKFPTWRCGU-SVRRBLITSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)[C@H]1C[C@]1(C)OC 32229946 168122868 /nfs/dbraw/zinc/12/28/68/168122868.db2.gz LPXAEMHNYWXEQI-VDTYLAMSSA-N 0 0 144.170 0.584 10 0 ACAERN COC(=O)[C@H]1C[C@H](NC(C)=O)C1(C)C 39084739 168122961 /nfs/dbraw/zinc/12/29/61/168122961.db2.gz BIRRTLRSXZCAQO-SFYZADRCSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)[C@H]1C[C@@H]1F 32302896 168122981 /nfs/dbraw/zinc/12/29/81/168122981.db2.gz NBXDRYGLTMYUGZ-IMJSIDKUSA-N 0 0 118.107 0.517 10 0 ACAERN COC(=O)[C@H]1CONC1(C)C 39088193 168123046 /nfs/dbraw/zinc/12/30/46/168123046.db2.gz ASCZWJRMAPKACC-RXMQYKEDSA-N 0 0 159.185 0.089 10 0 ACAERN COC(=O)[C@H]1CSC=N1 34161657 168123103 /nfs/dbraw/zinc/12/31/03/168123103.db2.gz UHFFDJOJIYVMRG-SCSAIBSYSA-N 0 0 145.183 0.303 10 0 ACAERN COC(=O)[C@H]1CON=C1C 100237755 168123135 /nfs/dbraw/zinc/12/31/35/168123135.db2.gz NZHNUECVXFWUGP-YFKPBYRVSA-N 0 0 143.142 0.182 10 0 ACAERN COC(=O)[C@H]1C[C@H]1F 32302895 168123139 /nfs/dbraw/zinc/12/31/39/168123139.db2.gz NBXDRYGLTMYUGZ-IUYQGCFVSA-N 0 0 118.107 0.517 10 0 ACAERN COC(=O)[C@H]1C[C@]1(C)C(C)=O 39070321 168123197 /nfs/dbraw/zinc/12/31/97/168123197.db2.gz OCBGSKFPTWRCGU-HTRCEHHLSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)[C@H]1N=C(C)CS1 39088182 168123224 /nfs/dbraw/zinc/12/32/24/168123224.db2.gz CMBXFBIXOBVMNN-YFKPBYRVSA-N 0 0 159.210 0.693 10 0 ACAERN COC(=O)[C@H]1C[C@H](C)OC1=O 98044460 168123251 /nfs/dbraw/zinc/12/32/51/168123251.db2.gz SSFOINLQPHQBMJ-CRCLSJGQSA-N 0 0 158.153 0.111 10 0 ACAERN COC(=O)[C@H]1C[C@@]1(C)OC 32229942 168123252 /nfs/dbraw/zinc/12/32/52/168123252.db2.gz LPXAEMHNYWXEQI-IYSWYEEDSA-N 0 0 144.170 0.584 10 0 ACAERN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCC1 308309164 168123276 /nfs/dbraw/zinc/12/32/76/168123276.db2.gz QAGRGWJRKBEBDT-BQBZGAKWSA-N 0 0 183.207 0.028 10 0 ACAERN COC(=O)[C@H]1CSC1=O 39087572 168123281 /nfs/dbraw/zinc/12/32/81/168123281.db2.gz BLFHNZPYVHHGQC-GSVOUGTGSA-N 0 0 146.167 0.049 10 0 ACAERN COC(=O)[C@H]1Cc2cc(N)ccc2N1 39083764 168123307 /nfs/dbraw/zinc/12/33/07/168123307.db2.gz IVNLMTGEMBGSHB-SECBINFHSA-N 0 0 192.218 0.778 10 0 ACAERN COC(=O)[C@H]1CSCC[C@@H]1O 34075896 168123353 /nfs/dbraw/zinc/12/33/53/168123353.db2.gz WCYCFRFETLXIJS-WDSKDSINSA-N 0 0 176.237 0.273 10 0 ACAERN COC(=O)[C@H]1C[C@H]1OC(C)=O 1767658 168123367 /nfs/dbraw/zinc/12/33/67/168123367.db2.gz YWWPPUZWGMJPTD-NTSWFWBYSA-N 0 0 158.153 0.111 10 0 ACAERN COC(=O)[C@H]1C[C@@H](NC(C)=O)C1(C)C 36437197 168123376 /nfs/dbraw/zinc/12/33/76/168123376.db2.gz BIRRTLRSXZCAQO-HTQZYQBOSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)[C@H]1CSC(=O)C1 34596433 168123399 /nfs/dbraw/zinc/12/33/99/168123399.db2.gz DRGWEPPLVOWUNE-SCSAIBSYSA-N 0 0 160.194 0.439 10 0 ACAERN COC(=O)[C@H]1COc2cc(N)ccc21 145733078 168123417 /nfs/dbraw/zinc/12/34/17/168123417.db2.gz XNUIHFBPYCGVTH-QMMMGPOBSA-N 0 0 193.202 0.918 10 0 ACAERN COC(=O)[C@H]1CS[C@@H](C)C1=O 39259960 168123448 /nfs/dbraw/zinc/12/34/48/168123448.db2.gz HLNPATHSTGXZRT-WHFBIAKZSA-N 0 0 174.221 0.480 10 0 ACAERN COC(=O)[C@H]1CO[C@H](C(C)(C)C)N1 32915224 168123463 /nfs/dbraw/zinc/12/34/63/168123463.db2.gz FCOMFAAEZRWCKY-HTRCEHHLSA-N 0 0 187.239 0.520 10 0 ACAERN COC(=O)[C@H]1C[C@H](F)[C@H](O)C1 118834170 168123469 /nfs/dbraw/zinc/12/34/69/168123469.db2.gz RCABWLOYEULSPO-HCWXCVPCSA-N 0 0 162.160 0.268 10 0 ACAERN COC(=O)[C@H]1C[C@@H]1c1nc(C)no1 307520625 168123474 /nfs/dbraw/zinc/12/34/74/168123474.db2.gz RFPABPPTCQMVAF-WDSKDSINSA-N 0 0 182.179 0.655 10 0 ACAERN COC(=O)[C@]1(C)C=C[C@H](O)C1 39087977 168123739 /nfs/dbraw/zinc/12/37/39/168123739.db2.gz ZHMGSXYJSXVMGH-POYBYMJQSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)[C@H]1[C@@H](CO)[C@H]1C 39087478 168123751 /nfs/dbraw/zinc/12/37/51/168123751.db2.gz YGIOEPMYVWDVOM-NGJCXOISSA-N 0 0 144.170 0.034 10 0 ACAERN COC(=O)[C@](C)(N)c1ccncc1 37459712 168123755 /nfs/dbraw/zinc/12/37/55/168123755.db2.gz FCINTWVLPKDWOZ-SECBINFHSA-N 0 0 180.207 0.429 10 0 ACAERN COC(=O)[C@H]1NC2CCC1CC2 39058729 168123782 /nfs/dbraw/zinc/12/37/82/168123782.db2.gz ICCFVKYDGHSTCZ-RRQHEKLDSA-N 0 0 169.224 0.690 10 0 ACAERN COC(=O)[C@]1(C)C=CCN1 90373594 168123798 /nfs/dbraw/zinc/12/37/98/168123798.db2.gz JQRSZYCKAFLBHT-ZETCQYMHSA-N 0 0 141.170 0.078 10 0 ACAERN COC(=O)[C@]1(C(C)=O)C[C@H]1C 39070288 168123813 /nfs/dbraw/zinc/12/38/13/168123813.db2.gz LXCCHMPCDQUDIH-SVGQVSJJSA-N 0 0 156.181 0.775 10 0 ACAERN COC(=O)[C@](C)(N)COCC(C)C 45479758 168123815 /nfs/dbraw/zinc/12/38/15/168123815.db2.gz BTWHMQBWEYLLMY-SECBINFHSA-N 0 0 189.255 0.549 10 0 ACAERN COC(=O)[C@]1(C)CC=C[C@H]1O 39087974 168123856 /nfs/dbraw/zinc/12/38/56/168123856.db2.gz COMDAWMHYUERPM-HTRCEHHLSA-N 0 0 156.181 0.487 10 0 ACAERN COC(=O)[C@H]1O[C@@H]1CC(C)C 39088132 168123859 /nfs/dbraw/zinc/12/38/59/168123859.db2.gz MMKBUYBAZKQSGY-RQJHMYQMSA-N 0 0 158.197 0.973 10 0 ACAERN COC(=O)[C@H]1N[C@@H]1C(F)(F)F 36379942 168123920 /nfs/dbraw/zinc/12/39/20/168123920.db2.gz YOGGAZCTTRTXSQ-HRFVKAFMSA-N 0 0 169.102 0.062 10 0 ACAERN COC(=O)[C@](C)(NC=O)C(F)(F)F 43464787 168123927 /nfs/dbraw/zinc/12/39/27/168123927.db2.gz VTVHLJNKDLGLBE-YFKPBYRVSA-N 0 0 199.128 0.226 10 0 ACAERN COC(=O)[C@H]1[C@H](C)N1C(C)C 39103501 168123957 /nfs/dbraw/zinc/12/39/57/168123957.db2.gz MTEIUMZJXOJPHH-PMDVUHRTSA-N 0 0 157.213 0.641 10 0 ACAERN COC(=O)[C@](C)(N)c1cccc(O)c1 37459698 168124032 /nfs/dbraw/zinc/12/40/32/168124032.db2.gz CXVXAAIYTIMXQE-SNVBAGLBSA-N 0 0 195.218 0.739 10 0 ACAERN COC(=O)[C@]1(C)CC(=O)CCO1 222963903 168124072 /nfs/dbraw/zinc/12/40/72/168124072.db2.gz PXOCVCOIVIVRSR-QMMMGPOBSA-N 0 0 172.180 0.298 10 0 ACAERN COC(=O)[C@H]1OCC=CC1=O 39087946 168124124 /nfs/dbraw/zinc/12/41/24/168124124.db2.gz IETAOVOGQIERHC-LURJTMIESA-N 0 0 156.137 0.514 10 0 ACAERN COC(=O)[C@H]1OC(C)(C)O[C@H]1C 391133 168124160 /nfs/dbraw/zinc/12/41/60/168124160.db2.gz AELKYRWKHKGMAD-WDSKDSINSA-N 0 0 174.196 0.699 10 0 ACAERN COC(=O)[C@](C)(N)c1ccc(O)cc1 37459689 168124170 /nfs/dbraw/zinc/12/41/70/168124170.db2.gz OCJYCTHTNAOLIC-SNVBAGLBSA-N 0 0 195.218 0.739 10 0 ACAERN COC(=O)[C@](C)(N)CSC 45595020 168124203 /nfs/dbraw/zinc/12/42/03/168124203.db2.gz NEDPEFGKQWKCJW-ZCFIWIBFSA-N 0 0 163.242 0.240 10 0 ACAERN COC(=O)[C@H]1N[C@H]1C(F)(F)F 36379940 168124211 /nfs/dbraw/zinc/12/42/11/168124211.db2.gz YOGGAZCTTRTXSQ-STHAYSLISA-N 0 0 169.102 0.062 10 0 ACAERN COC(=O)[C@H]1NC12CCCC2 39087938 168124230 /nfs/dbraw/zinc/12/42/30/168124230.db2.gz DENDOHGUXUFTTL-ZCFIWIBFSA-N 0 0 155.197 0.444 10 0 ACAERN COC(=O)[C@H]1[C@H](C)[C@@H]1OC 39087530 168124234 /nfs/dbraw/zinc/12/42/34/168124234.db2.gz PRSFMXBMFLUQJL-ZLUOBGJFSA-N 0 0 144.170 0.440 10 0 ACAERN COC(=O)[C@](C)(N)Cn1cc(C)cn1 45436538 168124264 /nfs/dbraw/zinc/12/42/64/168124264.db2.gz PULZYTDZHBVBHU-SECBINFHSA-N 0 0 197.238 0.082 10 0 ACAERN COC(=O)[C@](C)(N)COC(C)(C)C 45474229 168124270 /nfs/dbraw/zinc/12/42/70/168124270.db2.gz CHCZQVWOMMYFHV-SECBINFHSA-N 0 0 189.255 0.692 10 0 ACAERN COC(=O)[C@](C)(N)Cc1ccncc1 57489340 168124283 /nfs/dbraw/zinc/12/42/83/168124283.db2.gz UXHHJAUNIUUEFK-SNVBAGLBSA-N 0 0 194.234 0.515 10 0 ACAERN COC(=O)[C@H]1OC[C@@H]2CC[C@H]12 39087942 168124318 /nfs/dbraw/zinc/12/43/18/168124318.db2.gz WRXKISWSAMJQBU-ACZMJKKPSA-N 0 0 156.181 0.584 10 0 ACAERN COC(=O)[C@]1(C(F)(F)F)CN1 36379938 168124369 /nfs/dbraw/zinc/12/43/69/168124369.db2.gz UMLZQFLDTFSGLS-BYPYZUCNSA-N 0 0 169.102 0.064 10 0 ACAERN COC(=O)[C@](C)(N)c1ccccn1 37459672 168124382 /nfs/dbraw/zinc/12/43/82/168124382.db2.gz RWEUFPCVEAOBQR-SECBINFHSA-N 0 0 180.207 0.429 10 0 ACAERN COC(=O)[C@H]1[C@@H](OC)C1(C)C 39088110 168124400 /nfs/dbraw/zinc/12/44/00/168124400.db2.gz PKOOCVPOZCOXJH-PHDIDXHHSA-N 0 0 158.197 0.830 10 0 ACAERN COC(=O)[C@H]1[C@H](OC)C1(C)C 39088108 168124416 /nfs/dbraw/zinc/12/44/16/168124416.db2.gz PKOOCVPOZCOXJH-RITPCOANSA-N 0 0 158.197 0.830 10 0 ACAERN COC(=O)[C@](C)(O)c1ccccn1 50974063 168124418 /nfs/dbraw/zinc/12/44/18/168124418.db2.gz NNCWNFDMEUWHDI-SECBINFHSA-N 0 0 181.191 0.462 10 0 ACAERN COC(=O)[C@H]1O[C@H]1C1CC1 39087352 168124422 /nfs/dbraw/zinc/12/44/22/168124422.db2.gz YEAHAYMURWQZKG-WDSKDSINSA-N 0 0 142.154 0.337 10 0 ACAERN COC(=O)[C@H]1OCC[C@@H]1C 39087522 168124425 /nfs/dbraw/zinc/12/44/25/168124425.db2.gz SZKWANWTYSLAQC-WDSKDSINSA-N 0 0 144.170 0.584 10 0 ACAERN COC(=O)[C@H]1OC=CS1 55167616 168124439 /nfs/dbraw/zinc/12/44/39/168124439.db2.gz WCFLTYQQJDNTOV-YFKPBYRVSA-N 0 0 146.167 0.720 10 0 ACAERN COC(=O)[C@H]1O[C@@H]1C1CC1 39087354 168124449 /nfs/dbraw/zinc/12/44/49/168124449.db2.gz YEAHAYMURWQZKG-RITPCOANSA-N 0 0 142.154 0.337 10 0 ACAERN COC(=O)[C@H]1N[C@@H]2C=C[C@H]1CC2 100295383 168124450 /nfs/dbraw/zinc/12/44/50/168124450.db2.gz JYLCXZDNEIHYOK-RNJXMRFFSA-N 0 0 167.208 0.466 10 0 ACAERN COC(=O)[C@](C)(O)CC(C)(C)OC 50974316 168124464 /nfs/dbraw/zinc/12/44/64/168124464.db2.gz KMVKARKGSMKQAR-SECBINFHSA-N 0 0 190.239 0.726 10 0 ACAERN COC(=O)[C@](C)(N)Cl 39072748 168124469 /nfs/dbraw/zinc/12/44/69/168124469.db2.gz PXEVJYBOMHMLBZ-BYPYZUCNSA-N 0 0 137.566 0.073 10 0 ACAERN COC(=O)[C@](C)(O)c1cccc(O)c1 50974145 168124480 /nfs/dbraw/zinc/12/44/80/168124480.db2.gz QEMJNIJNMXXPQR-SNVBAGLBSA-N 0 0 196.202 0.773 10 0 ACAERN COC(=O)[C@](N)(OC)C(C)C 39135593 168124495 /nfs/dbraw/zinc/12/44/95/168124495.db2.gz NNSWDTCBRKIRAO-SSDOTTSWSA-N 0 0 161.201 0.117 10 0 ACAERN COC(=O)[C@](C)(O)CC(C)C 50974046 168124526 /nfs/dbraw/zinc/12/45/26/168124526.db2.gz JFKSFMZJSKSSIG-MRVPVSSYSA-N 0 0 160.213 0.957 10 0 ACAERN COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 100278085 168124538 /nfs/dbraw/zinc/12/45/38/168124538.db2.gz JUWYWDVNKSBJCS-UOLFYFMNSA-N 0 0 196.202 0.357 10 0 ACAERN COC(=O)[C@H]1[C@@H](C)N1C(C)C 39103500 168124556 /nfs/dbraw/zinc/12/45/56/168124556.db2.gz MTEIUMZJXOJPHH-UMPGHQJDSA-N 0 0 157.213 0.641 10 0 ACAERN 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0.922 10 0 ACAERN COC(=O)c1cc(CCCO)ccn1 139803178 168127829 /nfs/dbraw/zinc/12/78/29/168127829.db2.gz QIWUKLIBCDMJHW-UHFFFAOYSA-N 0 0 195.218 0.793 10 0 ACAERN COC(=O)c1cc(OC)n[nH]1 72190641 168127876 /nfs/dbraw/zinc/12/78/76/168127876.db2.gz IRVMMEOYHBBEAM-UHFFFAOYSA-N 0 0 156.141 0.205 10 0 ACAERN COC(=O)c1cc(OC)nc(C)c1N 82385969 168127893 /nfs/dbraw/zinc/12/78/93/168127893.db2.gz MLSLIZCWIWOMMQ-UHFFFAOYSA-N 0 0 196.206 0.767 10 0 ACAERN COC(=O)c1cc(N)c(C=O)cn1 95763420 168127978 /nfs/dbraw/zinc/12/79/78/168127978.db2.gz FMGCHBWMCZLPEE-UHFFFAOYSA-N 0 0 180.163 0.263 10 0 ACAERN COC(=O)c1cc(C=O)nc(OC)c1 82895235 168127999 /nfs/dbraw/zinc/12/79/99/168127999.db2.gz JPPRBQNRUDIDHP-UHFFFAOYSA-N 0 0 195.174 0.689 10 0 ACAERN COC(=O)c1cc(C=O)nc(C=O)c1 95765541 168128002 /nfs/dbraw/zinc/12/80/02/168128002.db2.gz TXPPRLDYRPVYLX-UHFFFAOYSA-N 0 0 193.158 0.493 10 0 ACAERN COC(=O)c1cc(OC)c(OC)cn1 205785912 168128068 /nfs/dbraw/zinc/12/80/68/168128068.db2.gz IASOBOSHXBVUTN-UHFFFAOYSA-N 0 0 197.190 0.885 10 0 ACAERN COC(=O)c1cc(OC)c(N)cc1N 75598982 168128147 /nfs/dbraw/zinc/12/81/47/168128147.db2.gz YOLIONIIVJBNSA-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN COC(=O)c1cc(OC)[nH]c(=O)c1 95642360 168128185 /nfs/dbraw/zinc/12/81/85/168128185.db2.gz AYQLUOOKENFGNL-UHFFFAOYSA-N 0 0 183.163 0.170 10 0 ACAERN COC(=O)c1cc(N)cc(C(N)=O)c1 59178658 168128255 /nfs/dbraw/zinc/12/82/55/168128255.db2.gz YKUPJNVBBFGPPX-UHFFFAOYSA-N 0 0 194.190 0.154 10 0 ACAERN COC(=O)c1cc(OC)cc(C=O)n1 75597491 168128329 /nfs/dbraw/zinc/12/83/29/168128329.db2.gz MYHNMMAOKRDCQO-UHFFFAOYSA-N 0 0 195.174 0.689 10 0 ACAERN COC(=O)c1cc(C=O)no1 82406846 168128367 /nfs/dbraw/zinc/12/83/67/168128367.db2.gz KRGQNAQIZPRAJC-UHFFFAOYSA-N 0 0 155.109 0.274 10 0 ACAERN COC(=O)c1cc(NC=O)ccn1 39383909 168128434 /nfs/dbraw/zinc/12/84/34/168128434.db2.gz KZRZHJNHBQTQHU-UHFFFAOYSA-N 0 0 180.163 0.437 10 0 ACAERN COC(=O)c1cc(F)cc(C=O)n1 95765565 168128466 /nfs/dbraw/zinc/12/84/66/168128466.db2.gz IFCCKGXDWNDWAG-UHFFFAOYSA-N 0 0 183.138 0.820 10 0 ACAERN COC(=O)c1cc(C)nc(OC)c1N 82386054 168128481 /nfs/dbraw/zinc/12/84/81/168128481.db2.gz BBAZPTFNHLLPPL-UHFFFAOYSA-N 0 0 196.206 0.767 10 0 ACAERN COC(=O)c1cc(C2CC2)n(CO)n1 62701377 168128531 /nfs/dbraw/zinc/12/85/31/168128531.db2.gz LCSDDZLOQRIMKD-UHFFFAOYSA-N 0 0 196.206 0.497 10 0 ACAERN COC(=O)c1cc(F)nc(C=O)c1 95765427 168128536 /nfs/dbraw/zinc/12/85/36/168128536.db2.gz VIRUXXJMQCBMCA-UHFFFAOYSA-N 0 0 183.138 0.820 10 0 ACAERN COC(=O)c1cc(C=O)cc(C)n1 95763637 168128565 /nfs/dbraw/zinc/12/85/65/168128565.db2.gz DPJKJMXHURHYEU-UHFFFAOYSA-N 0 0 179.175 0.989 10 0 ACAERN COC(=O)c1cc(O)c(C=O)cn1 95763422 168128588 /nfs/dbraw/zinc/12/85/88/168128588.db2.gz YUHITMFFVWWQNV-UHFFFAOYSA-N 0 0 181.147 0.386 10 0 ACAERN COC(=O)c1cc(C=O)cc(OC)n1 95763841 168128638 /nfs/dbraw/zinc/12/86/38/168128638.db2.gz HHBDBDWFIOUEAA-UHFFFAOYSA-N 0 0 195.174 0.689 10 0 ACAERN COC(=O)c1cc(C=O)cc(C=O)n1 95765671 168128692 /nfs/dbraw/zinc/12/86/92/168128692.db2.gz ULQVYIUYRPMZNQ-UHFFFAOYSA-N 0 0 193.158 0.493 10 0 ACAERN COC(=O)c1cc(OC)cc(CO)n1 34450582 168128841 /nfs/dbraw/zinc/12/88/41/168128841.db2.gz VAZYQAYIKOPUDY-UHFFFAOYSA-N 0 0 197.190 0.369 10 0 ACAERN COC(=O)c1cc(N)c(F)cc1N 50019426 168129192 /nfs/dbraw/zinc/12/91/92/168129192.db2.gz NGRGUYXSSBXCCT-UHFFFAOYSA-N 0 0 184.170 0.777 10 0 ACAERN COC(=O)c1cc(C=O)cc(F)n1 95765686 168129267 /nfs/dbraw/zinc/12/92/67/168129267.db2.gz PVNMTAAEPNEWKT-UHFFFAOYSA-N 0 0 183.138 0.820 10 0 ACAERN COC(=O)c1cc(O)cc(C=O)c1 34424761 168129303 /nfs/dbraw/zinc/12/93/03/168129303.db2.gz OWJANEXMLJLRAG-UHFFFAOYSA-N 0 0 180.159 0.991 10 0 ACAERN COC(=O)c1cc(OC)cc(=O)[nH]1 95761347 168129321 /nfs/dbraw/zinc/12/93/21/168129321.db2.gz FKDCVMMHCQVXCN-UHFFFAOYSA-N 0 0 183.163 0.170 10 0 ACAERN COC(=O)c1cc(N)c(C)c(N)c1O 39084319 168129336 /nfs/dbraw/zinc/12/93/36/168129336.db2.gz IYXCSRRYDQIICX-UHFFFAOYSA-N 0 0 196.206 0.652 10 0 ACAERN COC(=O)c1cc(OC)cc(N)c1N 39084207 168129394 /nfs/dbraw/zinc/12/93/94/168129394.db2.gz KAKVEOYMVUHZSJ-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN COC(=O)c1cc(C=O)cc(=O)[nH]1 95765790 168129406 /nfs/dbraw/zinc/12/94/06/168129406.db2.gz IRTPRFXOXUNQJX-UHFFFAOYSA-N 0 0 181.147 0.386 10 0 ACAERN COC(=O)c1cc(NC(N)=O)cn1C 335935932 168129485 /nfs/dbraw/zinc/12/94/85/168129485.db2.gz DKKNWHPGVPNFKA-UHFFFAOYSA-N 0 0 197.194 0.302 10 0 ACAERN COC(=O)c1ccc(C)c(N)n1 95762506 168129949 /nfs/dbraw/zinc/12/99/49/168129949.db2.gz OGSXWEPATSHZAL-UHFFFAOYSA-N 0 0 166.180 0.759 10 0 ACAERN COC(=O)c1cc2nc[nH]c2cc1N 95921956 168130027 /nfs/dbraw/zinc/13/00/27/168130027.db2.gz TVAVIQSUECXLPE-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN COC(=O)c1cc2[nH]nc(N)c2cn1 89220090 168130143 /nfs/dbraw/zinc/13/01/43/168130143.db2.gz GBKIQRXMTAHJGD-UHFFFAOYSA-N 0 0 192.178 0.327 10 0 ACAERN COC(=O)c1ccc(C=O)c(C)n1 95763417 168130231 /nfs/dbraw/zinc/13/02/31/168130231.db2.gz SOUCJWLWARLWFZ-UHFFFAOYSA-N 0 0 179.175 0.989 10 0 ACAERN COC(=O)c1ccc(=O)[nH]c1OC 95761220 168130250 /nfs/dbraw/zinc/13/02/50/168130250.db2.gz PJYUHVWZBXPRKR-UHFFFAOYSA-N 0 0 183.163 0.170 10 0 ACAERN COC(=O)c1cc2[nH][nH]cc-2n1 82404111 168130263 /nfs/dbraw/zinc/13/02/63/168130263.db2.gz DOZIVWRHGWOXAH-UHFFFAOYSA-N 0 0 165.152 0.678 10 0 ACAERN COC(=O)c1cc(OC)on1 45814127 168130316 /nfs/dbraw/zinc/13/03/16/168130316.db2.gz LNCSQJPNNZUJEJ-UHFFFAOYSA-N 0 0 157.125 0.470 10 0 ACAERN COC(=O)c1cc2c(=O)[nH]cnc2[nH]1 71791172 168130416 /nfs/dbraw/zinc/13/04/16/168130416.db2.gz NDGDEDNPYUBXSV-UHFFFAOYSA-N 0 0 193.162 0.038 10 0 ACAERN COC(=O)c1ccc(CCO)c(N)c1 39082853 168130738 /nfs/dbraw/zinc/13/07/38/168130738.db2.gz KCSWFUAGWOIFKS-UHFFFAOYSA-N 0 0 195.218 0.590 10 0 ACAERN COC(=O)c1ccc(C)n2ncnc12 82743275 168131093 /nfs/dbraw/zinc/13/10/93/168131093.db2.gz CUSPGSYNOFLZKV-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COC(=O)c1cc[nH]c1N 45817148 168131241 /nfs/dbraw/zinc/13/12/41/168131241.db2.gz DDLLTLKMEWJNTC-UHFFFAOYSA-N 0 0 140.142 0.384 10 0 ACAERN COC(=O)c1cc2cnccn2c1N 39083667 168131366 /nfs/dbraw/zinc/13/13/66/168131366.db2.gz LJVZVIZJESAYAS-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN COC(=O)c1ccc(C=O)c(N)n1 95763419 168131442 /nfs/dbraw/zinc/13/14/42/168131442.db2.gz IPDBOUYQRQZOJF-UHFFFAOYSA-N 0 0 180.163 0.263 10 0 ACAERN COC(=O)c1ccc(C=O)c(F)n1 95763415 168131459 /nfs/dbraw/zinc/13/14/59/168131459.db2.gz BLDIHXGOJXUTEL-UHFFFAOYSA-N 0 0 183.138 0.820 10 0 ACAERN COC(=O)c1cc[nH]c(=O)c1F 47202609 168131569 /nfs/dbraw/zinc/13/15/69/168131569.db2.gz XIIKHBUMQFYPPG-UHFFFAOYSA-N 0 0 171.127 0.301 10 0 ACAERN COC(=O)c1ccc2no[n+]([O-])c2c1 33961673 168131820 /nfs/dbraw/zinc/13/18/20/168131820.db2.gz TTZOWRBWQBLGAB-UHFFFAOYSA-N 0 0 194.146 0.248 10 0 ACAERN COC(=O)c1ccc(O)c(CON)c1 3649938 168132066 /nfs/dbraw/zinc/13/20/66/168132066.db2.gz YXLOBCKDORBZSN-UHFFFAOYSA-N 0 0 197.190 0.569 10 0 ACAERN COC(=O)c1ccc(NN)s1 36224435 168132101 /nfs/dbraw/zinc/13/21/01/168132101.db2.gz QNWGLSLHMDPHHJ-UHFFFAOYSA-N 0 0 172.209 0.820 10 0 ACAERN COC(=O)c1ccc(N)c(C(C)=O)n1 95764213 168132165 /nfs/dbraw/zinc/13/21/65/168132165.db2.gz AKBNUBMNCZWFTO-UHFFFAOYSA-N 0 0 194.190 0.653 10 0 ACAERN COC(=O)c1ccc2c(n1)C(=O)NC2 82890603 168132314 /nfs/dbraw/zinc/13/23/14/168132314.db2.gz BVSOHXCCUCXAMX-UHFFFAOYSA-N 0 0 192.174 0.112 10 0 ACAERN COC(=O)c1ccc(OC)c(N)c1O 39084449 168132352 /nfs/dbraw/zinc/13/23/52/168132352.db2.gz ROOXKXAMSBHWIK-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1ccc(OC(N)=O)cc1 28020179 168132357 /nfs/dbraw/zinc/13/23/57/168132357.db2.gz VHPIGNZZLQEXEZ-UHFFFAOYSA-N 0 0 195.174 0.931 10 0 ACAERN COC(=O)c1ccc2c(c1)ncn2N 95924427 168132400 /nfs/dbraw/zinc/13/24/00/168132400.db2.gz JLYGQAODBFZSQN-UHFFFAOYSA-N 0 0 191.190 0.537 10 0 ACAERN COC(=O)c1ccc(NC(C)=O)cn1 95756089 168132407 /nfs/dbraw/zinc/13/24/07/168132407.db2.gz XKCNUJFWBOBWNV-UHFFFAOYSA-N 0 0 194.190 0.827 10 0 ACAERN COC(=O)c1ccc(F)c(=O)[nH]1 47202377 168132493 /nfs/dbraw/zinc/13/24/93/168132493.db2.gz FYQWOCRXXQOOFY-UHFFFAOYSA-N 0 0 171.127 0.301 10 0 ACAERN COC(=O)c1ccc(N)c(OC)c1N 75598987 168132669 /nfs/dbraw/zinc/13/26/69/168132669.db2.gz KZJPCMZEMFRHHZ-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN COC(=O)c1ccc(N)cc1N 39220669 168132697 /nfs/dbraw/zinc/13/26/97/168132697.db2.gz FWJFNQHPFXHOAC-UHFFFAOYSA-N 0 0 166.180 0.638 10 0 ACAERN COC(=O)c1ccc(CNC=O)nc1 39018151 168132730 /nfs/dbraw/zinc/13/27/30/168132730.db2.gz SYMKEVSPIBOJBF-UHFFFAOYSA-N 0 0 194.190 0.114 10 0 ACAERN COC(=O)c1ccc(O)c(CO)c1 39236516 168132735 /nfs/dbraw/zinc/13/27/35/168132735.db2.gz CGRDLMPBETWDQO-UHFFFAOYSA-N 0 0 182.175 0.671 10 0 ACAERN COC(=O)c1ccc(O)c(OC)c1O 75600226 168132823 /nfs/dbraw/zinc/13/28/23/168132823.db2.gz FIOGJWIZPAMKSU-UHFFFAOYSA-N 0 0 198.174 0.893 10 0 ACAERN COC(=O)c1ccc(OC)c(N)c1N 39084224 168133191 /nfs/dbraw/zinc/13/31/91/168133191.db2.gz PYHHTHHTVDOFOO-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN COC(=O)c1cccn2nc(C)nc12 96843650 168133290 /nfs/dbraw/zinc/13/32/90/168133290.db2.gz JNUJILHGQOUSPI-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COC(=O)c1cccc2nnn(C)c12 117782995 168133369 /nfs/dbraw/zinc/13/33/69/168133369.db2.gz RETQSDOORVIGPS-UHFFFAOYSA-N 0 0 191.190 0.755 10 0 ACAERN COC(=O)c1cccc2nc(C)nn12 82750205 168133604 /nfs/dbraw/zinc/13/36/04/168133604.db2.gz ACRJRCYMTOKAOZ-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COC(=O)c1ccn(C(=O)OC)n1 45820095 168133880 /nfs/dbraw/zinc/13/38/80/168133880.db2.gz HQENCCOXPSKERG-UHFFFAOYSA-N 0 0 184.151 0.284 10 0 ACAERN COC(=O)c1cccc(NC=O)n1 39383911 168133900 /nfs/dbraw/zinc/13/39/00/168133900.db2.gz LPMIVIOTPQVDGX-UHFFFAOYSA-N 0 0 180.163 0.437 10 0 ACAERN COC(=O)c1cc[nH]c(=O)c1C 238323780 168133940 /nfs/dbraw/zinc/13/39/40/168133940.db2.gz DLWPLWMBOUTSQD-UHFFFAOYSA-N 0 0 167.164 0.882 10 0 ACAERN COC(=O)c1cccc(C(N)=S)n1 83342496 168134166 /nfs/dbraw/zinc/13/41/66/168134166.db2.gz ZEOQQTIQQXYENR-UHFFFAOYSA-N 0 0 196.231 0.502 10 0 ACAERN COC(=O)c1ccccc1NC(N)=O 2022128 168134193 /nfs/dbraw/zinc/13/41/93/168134193.db2.gz RASJKNFCUWOJAA-UHFFFAOYSA-N 0 0 194.190 0.964 10 0 ACAERN COC(=O)c1cccnc1NC(C)=O 198672494 168134249 /nfs/dbraw/zinc/13/42/49/168134249.db2.gz KJJATQRSHHDFHP-UHFFFAOYSA-N 0 0 194.190 0.827 10 0 ACAERN COC(=O)c1ccn2c1[C@H](O)CC2 115800552 168134327 /nfs/dbraw/zinc/13/43/27/168134327.db2.gz HFWZPPCFHINXSQ-SSDOTTSWSA-N 0 0 181.191 0.712 10 0 ACAERN COC(=O)c1ccn2c1[C@@H](O)CC2 115800550 168134365 /nfs/dbraw/zinc/13/43/65/168134365.db2.gz HFWZPPCFHINXSQ-ZETCQYMHSA-N 0 0 181.191 0.712 10 0 ACAERN COC(=O)c1ccn2nc(C)nc2c1 82749959 168134663 /nfs/dbraw/zinc/13/46/63/168134663.db2.gz USZPZEUXGWISLQ-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COC(=O)c1ccccc1OC(N)=O 3638204 168134758 /nfs/dbraw/zinc/13/47/58/168134758.db2.gz DAPZNUCWKJQPMG-UHFFFAOYSA-N 0 0 195.174 0.931 10 0 ACAERN COC(=O)c1ccccc(NN)c1=O 34451937 168134831 /nfs/dbraw/zinc/13/48/31/168134831.db2.gz QZZGQFSPLUMUII-UHFFFAOYSA-N 0 0 194.190 0.119 10 0 ACAERN COC(=O)c1cccc2c1=CC=2 39087205 168134884 /nfs/dbraw/zinc/13/48/84/168134884.db2.gz NEYFNPZFKZZMNI-UHFFFAOYSA-N 0 0 160.172 0.048 10 0 ACAERN COC(=O)c1cccnc1N(C)C 95931349 168134888 /nfs/dbraw/zinc/13/48/88/168134888.db2.gz FZEDBNFGAIEQSC-UHFFFAOYSA-N 0 0 180.207 0.934 10 0 ACAERN COC(=O)c1cnc(C=O)nc1 96862379 168135169 /nfs/dbraw/zinc/13/51/69/168135169.db2.gz RDKPAGIQZAZQRJ-UHFFFAOYSA-N 0 0 166.136 0.076 10 0 ACAERN COC(=O)c1c[nH]nc1C=O 83268487 168135187 /nfs/dbraw/zinc/13/51/87/168135187.db2.gz TVNWOMQTAOAOLK-UHFFFAOYSA-N 0 0 154.125 0.009 10 0 ACAERN COC(=O)c1cnc2cncn2c1N 89210784 168135224 /nfs/dbraw/zinc/13/52/24/168135224.db2.gz AAMBXTAGHUYASA-UHFFFAOYSA-N 0 0 192.178 0.098 10 0 ACAERN COC(=O)c1cnc2cncn2c1 89210713 168135294 /nfs/dbraw/zinc/13/52/94/168135294.db2.gz OTWGNABTBMONJU-UHFFFAOYSA-N 0 0 177.163 0.516 10 0 ACAERN COC(=O)c1cncc([C@H](C)O)c1 14451368 168135299 /nfs/dbraw/zinc/13/52/99/168135299.db2.gz WVNTUMMLZVFENY-LURJTMIESA-N 0 0 181.191 0.922 10 0 ACAERN COC(=O)c1cncc(N(C)C)n1 44548408 168135307 /nfs/dbraw/zinc/13/53/07/168135307.db2.gz JPWNMBBOFUKZCQ-UHFFFAOYSA-N 0 0 181.195 0.329 10 0 ACAERN COC(=O)c1cnc2ccc(N)cn12 89201853 168135386 /nfs/dbraw/zinc/13/53/86/168135386.db2.gz WOFQQQVTXBTQRI-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN COC(=O)c1cnc(Cl)n1C 95756659 168135453 /nfs/dbraw/zinc/13/54/53/168135453.db2.gz YMHRBNNWSHHCRH-UHFFFAOYSA-N 0 0 174.587 0.860 10 0 ACAERN COC(=O)c1cnccc1NC(C)=O 96675219 168135469 /nfs/dbraw/zinc/13/54/69/168135469.db2.gz XUQFTOJLSQXQID-UHFFFAOYSA-N 0 0 194.190 0.827 10 0 ACAERN COC(=O)c1cn(C)c(=S)[nH]1 36532515 168135485 /nfs/dbraw/zinc/13/54/85/168135485.db2.gz FAGQBBNWVLYLLJ-UHFFFAOYSA-N 0 0 172.209 0.869 10 0 ACAERN COC(=O)c1cnc2c(c1)NCC2 89212389 168135555 /nfs/dbraw/zinc/13/55/55/168135555.db2.gz QJCXVYQZFADTKB-UHFFFAOYSA-N 0 0 178.191 0.836 10 0 ACAERN COC(=O)c1cnn2c1CC(=O)CC2 35855016 168135567 /nfs/dbraw/zinc/13/55/67/168135567.db2.gz XTOKIPSFUJZJAU-UHFFFAOYSA-N 0 0 194.190 0.185 10 0 ACAERN COC(=O)c1ccnn1C(=O)OC 45820097 168135653 /nfs/dbraw/zinc/13/56/53/168135653.db2.gz BUAQBRPUKVNGRO-UHFFFAOYSA-N 0 0 184.151 0.284 10 0 ACAERN COC(=O)c1cncc(C(=O)OC)n1 34349653 168135666 /nfs/dbraw/zinc/13/56/66/168135666.db2.gz RSXGKDUYJPQZTL-UHFFFAOYSA-N 0 0 196.162 0.050 10 0 ACAERN COC(=O)c1cncc2c1C(=O)CC2 39112165 168135725 /nfs/dbraw/zinc/13/57/25/168135725.db2.gz OGLQDFXJLMVADN-UHFFFAOYSA-N 0 0 191.186 0.997 10 0 ACAERN COC(=O)c1ccncc1NC(C)=O 39296038 168135765 /nfs/dbraw/zinc/13/57/65/168135765.db2.gz UIMBCKPAQJDCAU-UHFFFAOYSA-N 0 0 194.190 0.827 10 0 ACAERN COC(=O)c1cncc(NC(N)=O)c1 334275306 168135794 /nfs/dbraw/zinc/13/57/94/168135794.db2.gz RDAXNVPELNILMD-UHFFFAOYSA-N 0 0 195.178 0.359 10 0 ACAERN COC(=O)c1c[nH]c(=S)cn1 34075769 168135922 /nfs/dbraw/zinc/13/59/22/168135922.db2.gz GNLFJDDHMSUFDA-UHFFFAOYSA-N 0 0 170.193 0.552 10 0 ACAERN COC(=O)c1cnc(C=O)n1C 95756667 168135980 /nfs/dbraw/zinc/13/59/80/168135980.db2.gz XSVVORFWPGPINR-UHFFFAOYSA-N 0 0 168.152 0.019 10 0 ACAERN COC(=O)c1cncc(OC)c1N 141029976 168136041 /nfs/dbraw/zinc/13/60/41/168136041.db2.gz FIFNWICVQNMKCK-UHFFFAOYSA-N 0 0 182.179 0.459 10 0 ACAERN COC(=O)c1cnc(C(C)=O)cn1 72233087 168136103 /nfs/dbraw/zinc/13/61/03/168136103.db2.gz ALRYKKFGZVOZNG-UHFFFAOYSA-N 0 0 180.163 0.466 10 0 ACAERN COC(=O)c1cnc(C(C)=O)c(N)c1 95764212 168136115 /nfs/dbraw/zinc/13/61/15/168136115.db2.gz QSGJOFYMKXTSBD-UHFFFAOYSA-N 0 0 194.190 0.653 10 0 ACAERN COC(=O)c1cnc(C)n1C 34276214 168136123 /nfs/dbraw/zinc/13/61/23/168136123.db2.gz NEAPSSOEZDVWBV-UHFFFAOYSA-N 0 0 154.169 0.515 10 0 ACAERN COC(=O)c1cnc(N)c2[nH]ccc12 89212999 168136200 /nfs/dbraw/zinc/13/62/00/168136200.db2.gz NGRDJGNTFXXPTH-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN COC(=O)c1cnc(SC)n1C 12999891 168136243 /nfs/dbraw/zinc/13/62/43/168136243.db2.gz VPIQKJUJYBSVQC-UHFFFAOYSA-N 0 0 186.236 0.929 10 0 ACAERN COC(=O)c1cnns1 39305244 168136368 /nfs/dbraw/zinc/13/63/68/168136368.db2.gz VMFMGKCORIVBTM-UHFFFAOYSA-N 0 0 144.155 0.325 10 0 ACAERN COC(=O)c1cnc2ccnn2c1C 49474049 168136410 /nfs/dbraw/zinc/13/64/10/168136410.db2.gz XKBRIZGFMKYTMO-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COC(=O)c1c[nH]c2c[nH]c(=O)c-2c1 89212343 168136435 /nfs/dbraw/zinc/13/64/35/168136435.db2.gz NFGVYZOIKKCSFN-UHFFFAOYSA-N 0 0 192.174 0.112 10 0 ACAERN COC(=O)c1cncc([C@@H](C)O)c1 14451366 168136484 /nfs/dbraw/zinc/13/64/84/168136484.db2.gz WVNTUMMLZVFENY-ZCFIWIBFSA-N 0 0 181.191 0.922 10 0 ACAERN COC(=O)c1nn(C)c(C(C)C)c1N 31886926 168136665 /nfs/dbraw/zinc/13/66/65/168136665.db2.gz LDMKLGIUGCBBKH-UHFFFAOYSA-N 0 0 197.238 0.912 10 0 ACAERN COC(=O)c1ncc(C(C)=O)nc1N 34741264 168136689 /nfs/dbraw/zinc/13/66/89/168136689.db2.gz HHZFVDUDZNHGKB-UHFFFAOYSA-N 0 0 195.178 0.048 10 0 ACAERN COC(=O)c1cocc(C)c1=O 38265722 168136740 /nfs/dbraw/zinc/13/67/40/168136740.db2.gz JQTUQMQCRAXYBQ-UHFFFAOYSA-N 0 0 168.148 0.735 10 0 ACAERN COC(=O)c1nc2cccnc2n1C 75852321 168136783 /nfs/dbraw/zinc/13/67/83/168136783.db2.gz QFXPGRJDNFFYHM-UHFFFAOYSA-N 0 0 191.190 0.755 10 0 ACAERN COC(=O)c1nc(N)ccc1O 34512582 168136804 /nfs/dbraw/zinc/13/68/04/168136804.db2.gz OAKTYDYBWNQDSE-UHFFFAOYSA-N 0 0 168.152 0.156 10 0 ACAERN COC(=O)c1ncc(C)nc1C 238358521 168136883 /nfs/dbraw/zinc/13/68/83/168136883.db2.gz DVIRUIQFXPZYAH-UHFFFAOYSA-N 0 0 166.180 0.880 10 0 ACAERN COC(=O)c1ncc2n1CC=C2 39058408 168136951 /nfs/dbraw/zinc/13/69/51/168136951.db2.gz NENFZWWZFLXKBI-UHFFFAOYSA-N 0 0 164.164 0.697 10 0 ACAERN COC(=O)c1nc([C@H](C)O)oc1C 206526316 168136978 /nfs/dbraw/zinc/13/69/78/168136978.db2.gz KXQNUNVQTQGMMJ-BYPYZUCNSA-N 0 0 185.179 0.823 10 0 ACAERN COC(=O)c1ncc(C=O)cn1 35322923 168136986 /nfs/dbraw/zinc/13/69/86/168136986.db2.gz CSVWKVBQANZFCT-UHFFFAOYSA-N 0 0 166.136 0.076 10 0 ACAERN COC(=O)c1nc2ccccc2n1N 95924429 168137022 /nfs/dbraw/zinc/13/70/22/168137022.db2.gz BWMICUFOOYZMCK-UHFFFAOYSA-N 0 0 191.190 0.537 10 0 ACAERN COC(=O)c1nccn2cnc(C)c12 89195495 168137120 /nfs/dbraw/zinc/13/71/20/168137120.db2.gz UGSGCRHSFNEUKK-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COC(=O)c1ncc(OC)nc1C 95774761 168137131 /nfs/dbraw/zinc/13/71/31/168137131.db2.gz GHOSQYZAQROSOP-UHFFFAOYSA-N 0 0 182.179 0.580 10 0 ACAERN COC(=O)c1nccc(C=O)n1 95757141 168137148 /nfs/dbraw/zinc/13/71/48/168137148.db2.gz BIDIBNROAUBFBZ-UHFFFAOYSA-N 0 0 166.136 0.076 10 0 ACAERN COC(=O)c1ncc(OC)cc1OC 144538624 168137158 /nfs/dbraw/zinc/13/71/58/168137158.db2.gz CINJEEGOXJWNCG-UHFFFAOYSA-N 0 0 197.190 0.885 10 0 ACAERN COC(=O)c1nn(C)cc1C=O 58518212 168137295 /nfs/dbraw/zinc/13/72/95/168137295.db2.gz FMXWAVQTFNAZSI-UHFFFAOYSA-N 0 0 168.152 0.019 10 0 ACAERN COC(=O)c1nc(C)c(C)n1C 39058705 168137434 /nfs/dbraw/zinc/13/74/34/168137434.db2.gz PBJOMSHOQVJNKP-UHFFFAOYSA-N 0 0 168.196 0.824 10 0 ACAERN COC(=O)c1nc2c(o1)CCNC2 95642248 168137502 /nfs/dbraw/zinc/13/75/02/168137502.db2.gz RRYIFBBHIAAHKY-UHFFFAOYSA-N 0 0 182.179 0.107 10 0 ACAERN COC(=O)c1ncc(C=O)cc1C 95763427 168137531 /nfs/dbraw/zinc/13/75/31/168137531.db2.gz DRVQINBEBZKHNM-UHFFFAOYSA-N 0 0 179.175 0.989 10 0 ACAERN COC(=O)c1nc([C@@H](C)O)oc1C 206526274 168137541 /nfs/dbraw/zinc/13/75/41/168137541.db2.gz KXQNUNVQTQGMMJ-SCSAIBSYSA-N 0 0 185.179 0.823 10 0 ACAERN COC(=O)c1cocc1N 104599256 168137566 /nfs/dbraw/zinc/13/75/66/168137566.db2.gz WUFZNVCXIBDUPF-UHFFFAOYSA-N 0 0 141.126 0.648 10 0 ACAERN COC(=O)c1csccc1=O 1591227 168137583 /nfs/dbraw/zinc/13/75/83/168137583.db2.gz WAJVIYDEYDGJMR-UHFFFAOYSA-N 0 0 170.189 0.895 10 0 ACAERN COC(=O)c1ncc(C)cc1O 299890387 168137608 /nfs/dbraw/zinc/13/76/08/168137608.db2.gz YTKUNLLJBNAAQB-UHFFFAOYSA-N 0 0 167.164 0.882 10 0 ACAERN COC(=O)c1nc(C)cn2cncc12 89195492 168137775 /nfs/dbraw/zinc/13/77/75/168137775.db2.gz FAOUMSFLQQTGQS-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN COC(=O)c1ncnc(C)c1N 39058589 168137867 /nfs/dbraw/zinc/13/78/67/168137867.db2.gz QVZJFPOCCWGFDB-UHFFFAOYSA-N 0 0 167.168 0.154 10 0 ACAERN COC(=O)c1nc(Cl)c[nH]c1=O 95642223 168137972 /nfs/dbraw/zinc/13/79/72/168137972.db2.gz QJUBTZMSLDLOPZ-UHFFFAOYSA-N 0 0 188.570 0.622 10 0 ACAERN COC(=O)c1ncc(C=O)n1C 95642126 168138024 /nfs/dbraw/zinc/13/80/24/168138024.db2.gz BGMYECXTIDQLDP-UHFFFAOYSA-N 0 0 168.152 0.019 10 0 ACAERN COC(=O)c1nccn2cncc12 89195464 168138036 /nfs/dbraw/zinc/13/80/36/168138036.db2.gz GEBUXMVYEMTXHG-UHFFFAOYSA-N 0 0 177.163 0.516 10 0 ACAERN COC(=O)c1nc(C)co1 75852402 168138118 /nfs/dbraw/zinc/13/81/18/168138118.db2.gz DFFKHMIAXOVACS-UHFFFAOYSA-N 0 0 141.126 0.770 10 0 ACAERN COC(=O)c1coc(C)cc1=O 83270535 168138185 /nfs/dbraw/zinc/13/81/85/168138185.db2.gz QJWLNGCYVCHMQX-UHFFFAOYSA-N 0 0 168.148 0.735 10 0 ACAERN COC(=O)c1coc(C(=O)N(C)C)c1 336008239 168138276 /nfs/dbraw/zinc/13/82/76/168138276.db2.gz GLBZYGFUHNNKPX-UHFFFAOYSA-N 0 0 197.190 0.768 10 0 ACAERN COC(=O)c1sc(=O)[nH]c1Cl 37473383 168138520 /nfs/dbraw/zinc/13/85/20/168138520.db2.gz FHKZTUISFOKMKA-UHFFFAOYSA-N 0 0 193.611 0.876 10 0 ACAERN COC(C)(C)C(=O)N[C@@H]1CC[C@H]1O 307476161 168138533 /nfs/dbraw/zinc/13/85/33/168138533.db2.gz UOLKKDLBFBRKME-RNFRBKRXSA-N 0 0 187.239 0.051 10 0 ACAERN COC(=O)c1sc(=NN)[nH]c1C 9941361 168138558 /nfs/dbraw/zinc/13/85/58/168138558.db2.gz JWLWKLBAXQELQM-UHFFFAOYSA-N 0 0 187.224 0.524 10 0 ACAERN COC(=O)c1scc(N)c1N 39343770 168138572 /nfs/dbraw/zinc/13/85/72/168138572.db2.gz PZHNENDGTWNESN-UHFFFAOYSA-N 0 0 172.209 0.699 10 0 ACAERN COC(=O)n1cc(N)cn1 72194622 168138579 /nfs/dbraw/zinc/13/85/79/168138579.db2.gz HUHNSJWRPNUTJK-UHFFFAOYSA-N 0 0 141.130 0.080 10 0 ACAERN COC(=O)n1cccc1C=O 39062437 168138607 /nfs/dbraw/zinc/13/86/07/168138607.db2.gz ATDMXOTWSCZHTF-UHFFFAOYSA-N 0 0 153.137 0.915 10 0 ACAERN COC(C)(C)C(=O)N1CCCCO1 226343259 168138623 /nfs/dbraw/zinc/13/86/23/168138623.db2.gz HMOPSCJOQDYEEB-UHFFFAOYSA-N 0 0 187.239 0.965 10 0 ACAERN COC(C)(C)C(=O)N1CCC1 307294679 168138626 /nfs/dbraw/zinc/13/86/26/168138626.db2.gz NKCLVJLQXUSOBN-UHFFFAOYSA-N 0 0 157.213 0.644 10 0 ACAERN COC(C)(C)C(=O)N1CCC(=O)CC1 226545769 168138640 /nfs/dbraw/zinc/13/86/40/168138640.db2.gz PPFVZLHCDKZNLK-UHFFFAOYSA-N 0 0 199.250 0.603 10 0 ACAERN COC(=O)c1onc(C=O)c1C 82401671 168138656 /nfs/dbraw/zinc/13/86/56/168138656.db2.gz ODOGFVJVGYFBKI-UHFFFAOYSA-N 0 0 169.136 0.582 10 0 ACAERN COC(=O)c1nnc2sccn12 75852378 168138668 /nfs/dbraw/zinc/13/86/68/168138668.db2.gz VRSVOMCBQNSVPX-UHFFFAOYSA-N 0 0 183.192 0.577 10 0 ACAERN COC(=O)c1ns[nH]c1=O 39087204 168138675 /nfs/dbraw/zinc/13/86/75/168138675.db2.gz NJPVKZTXYOIHOR-UHFFFAOYSA-N 0 0 160.154 0.030 10 0 ACAERN COC(=O)c1sc(N)nc1CO 39083400 168138691 /nfs/dbraw/zinc/13/86/91/168138691.db2.gz XDZUHQWCEHXXAJ-UHFFFAOYSA-N 0 0 188.208 0.004 10 0 ACAERN COC(C)(C)C(=O)N1CC(C)C1 306153549 168138724 /nfs/dbraw/zinc/13/87/24/168138724.db2.gz BQMXWGOREMELLP-UHFFFAOYSA-N 0 0 171.240 0.890 10 0 ACAERN COC(=O)n1ccnc1C 39087254 168138785 /nfs/dbraw/zinc/13/87/85/168138785.db2.gz YCCCNRCABZHCRX-UHFFFAOYSA-N 0 0 140.142 0.806 10 0 ACAERN COC(=O)c1occc1CO 37118229 168138790 /nfs/dbraw/zinc/13/87/90/168138790.db2.gz WDWLXCJMHTWQQG-UHFFFAOYSA-N 0 0 156.137 0.559 10 0 ACAERN COC(=O)n1nc(SC)nc1N 34155745 168138796 /nfs/dbraw/zinc/13/87/96/168138796.db2.gz CTUBAKLDUJLJGR-UHFFFAOYSA-N 0 0 188.212 0.197 10 0 ACAERN COC(C)(C)C(=O)N1CC(F)C1 307193281 168138800 /nfs/dbraw/zinc/13/88/00/168138800.db2.gz NRSDITXAQIIPMO-UHFFFAOYSA-N 0 0 175.203 0.592 10 0 ACAERN COC(=O)c1nnn(C(C)C)c1C 307486321 168138815 /nfs/dbraw/zinc/13/88/15/168138815.db2.gz NDXXUCATMAVFFH-UHFFFAOYSA-N 0 0 183.211 0.954 10 0 ACAERN COC(=O)c1nnn(C(C)C)c1N 62296820 168138902 /nfs/dbraw/zinc/13/89/02/168138902.db2.gz CNUKWEMWPTZVOA-UHFFFAOYSA-N 0 0 184.199 0.228 10 0 ACAERN COC(C)(C)C(=O)N1CC(C)(O)C1 230940925 168138957 /nfs/dbraw/zinc/13/89/57/168138957.db2.gz BRGRYQVCCMZTQV-UHFFFAOYSA-N 0 0 187.239 0.005 10 0 ACAERN COC(=O)n1c(N)nnc1SC 39083373 168138961 /nfs/dbraw/zinc/13/89/61/168138961.db2.gz ZHAOWLUAOQBDIG-UHFFFAOYSA-N 0 0 188.212 0.197 10 0 ACAERN COC(=O)n1ccoc1=O 39087467 168139032 /nfs/dbraw/zinc/13/90/32/168139032.db2.gz NKXBNZCOJIRYCD-UHFFFAOYSA-N 0 0 143.098 0.056 10 0 ACAERN COC(=O)c1sc(CO)cc1N 39083190 168139035 /nfs/dbraw/zinc/13/90/35/168139035.db2.gz CLXPCWWRWUAKHZ-UHFFFAOYSA-N 0 0 187.220 0.609 10 0 ACAERN COC(C)(C)CC(=O)N1CCCO1 230940104 168139038 /nfs/dbraw/zinc/13/90/38/168139038.db2.gz ZTSMASKPFXZOPY-UHFFFAOYSA-N 0 0 187.239 0.965 10 0 ACAERN COC(=O)c1onc(C)c1C(=O)OC 15810047 168139117 /nfs/dbraw/zinc/13/91/17/168139117.db2.gz GJYWXTCENDXIIC-UHFFFAOYSA-N 0 0 199.162 0.556 10 0 ACAERN COC(=O)c1nocc1C=O 83268624 168139277 /nfs/dbraw/zinc/13/92/77/168139277.db2.gz FVIPDFWLABCKBR-UHFFFAOYSA-N 0 0 155.109 0.274 10 0 ACAERN COC(C)(C)C(=O)Nc1cc[nH]n1 224076679 168139321 /nfs/dbraw/zinc/13/93/21/168139321.db2.gz MUBMOILLXNGNSS-UHFFFAOYSA-N 0 0 183.211 0.773 10 0 ACAERN COC(=O)n1nnc2cnccc21 35881948 168139343 /nfs/dbraw/zinc/13/93/43/168139343.db2.gz OSSHIDQRLRUFMA-UHFFFAOYSA-N 0 0 178.151 0.441 10 0 ACAERN COC(=O)c1noc2c1C(=O)CCC2 82386870 168139345 /nfs/dbraw/zinc/13/93/45/168139345.db2.gz CASOBKYNHHGUDP-UHFFFAOYSA-N 0 0 195.174 0.980 10 0 ACAERN COC(C)(C)C(=O)Nc1cn[nH]c1 224039655 168139379 /nfs/dbraw/zinc/13/93/79/168139379.db2.gz IZNZTEWVHSIPTE-UHFFFAOYSA-N 0 0 183.211 0.773 10 0 ACAERN COC(=O)n1nccc1N 39083089 168139452 /nfs/dbraw/zinc/13/94/52/168139452.db2.gz GQIANYKEGXWWCG-UHFFFAOYSA-N 0 0 141.130 0.080 10 0 ACAERN COC(=O)c1sccc1C(N)=O 1025354 168139544 /nfs/dbraw/zinc/13/95/44/168139544.db2.gz FEXVVEGYSVJCDG-UHFFFAOYSA-N 0 0 185.204 0.634 10 0 ACAERN COC(=S)C=C(C)O 39068632 168139564 /nfs/dbraw/zinc/13/95/64/168139564.db2.gz VAQQPMCIQQHYJZ-UHFFFAOYSA-N 0 0 132.184 0.939 10 0 ACAERN COC(=O)c1nnc(SC)n1C 75852369 168139568 /nfs/dbraw/zinc/13/95/68/168139568.db2.gz VJNKGKQSSFHWIT-UHFFFAOYSA-N 0 0 187.224 0.324 10 0 ACAERN COC(=O)c1sc(N)nc1OC 39083338 168139617 /nfs/dbraw/zinc/13/96/17/168139617.db2.gz ZTUUQIIWBVJNEW-UHFFFAOYSA-N 0 0 188.208 0.521 10 0 ACAERN COC(=O)c1noc2c1C(=O)CC2 82396210 168139634 /nfs/dbraw/zinc/13/96/34/168139634.db2.gz VJRMVZSKCIJQAY-UHFFFAOYSA-N 0 0 181.147 0.590 10 0 ACAERN COC(=S)NC(C)C 15785088 168139672 /nfs/dbraw/zinc/13/96/72/168139672.db2.gz SKQMXDFIAQCGBP-UHFFFAOYSA-N 0 0 133.216 0.916 10 0 ACAERN COC(C)(C)C(=O)N1CCCO1 230193212 168139684 /nfs/dbraw/zinc/13/96/84/168139684.db2.gz KIWFNEBJAITKCY-UHFFFAOYSA-N 0 0 173.212 0.575 10 0 ACAERN COC(C)(C)C(=O)N1CCCOC1 306301318 168139703 /nfs/dbraw/zinc/13/97/03/168139703.db2.gz ZJFOMXKGRCDPMA-UHFFFAOYSA-N 0 0 187.239 0.618 10 0 ACAERN COC(=O)c1nsnc1C 34478946 168139757 /nfs/dbraw/zinc/13/97/57/168139757.db2.gz BTDIZSMOSRXWRA-UHFFFAOYSA-N 0 0 158.182 0.633 10 0 ACAERN COC(=O)c1noc(N)c1C 39057857 168139768 /nfs/dbraw/zinc/13/97/68/168139768.db2.gz FGMRYHKYWRENAS-UHFFFAOYSA-N 0 0 156.141 0.352 10 0 ACAERN COC(=O)c1nnoc1C 222968917 168139794 /nfs/dbraw/zinc/13/97/94/168139794.db2.gz ODWJUMOODMVQRJ-UHFFFAOYSA-N 0 0 142.114 0.165 10 0 ACAERN COC(CNc1ccc(N)cn1)OC 19961705 168140297 /nfs/dbraw/zinc/14/02/97/168140297.db2.gz PFIKUXRIKCFPRK-UHFFFAOYSA-N 0 0 197.238 0.695 10 0 ACAERN COC(C[C@@H]1OC[C@@H](C)O1)OC 38637225 168140341 /nfs/dbraw/zinc/14/03/41/168140341.db2.gz ZSTBDLRRJVNBQV-HTRCEHHLSA-N 0 0 176.212 0.757 10 0 ACAERN COC(CNC(=O)C(C)C)OC 58825258 168140348 /nfs/dbraw/zinc/14/03/48/168140348.db2.gz DDSPROSWIDEWAP-UHFFFAOYSA-N 0 0 175.228 0.378 10 0 ACAERN COC(CNCc1nccn1C)OC 49752953 168140384 /nfs/dbraw/zinc/14/03/84/168140384.db2.gz QWIKZYRDRNEKND-UHFFFAOYSA-N 0 0 199.254 0.129 10 0 ACAERN COC(CN1CCC(=O)CC1)OC 74374415 168140420 /nfs/dbraw/zinc/14/04/20/168140420.db2.gz JBYYIYRNJIRLMM-UHFFFAOYSA-N 0 0 187.239 0.270 10 0 ACAERN COC(C)(C)CNC=O 34363355 168140435 /nfs/dbraw/zinc/14/04/35/168140435.db2.gz DYEBUUZRQLKSKM-UHFFFAOYSA-N 0 0 131.175 0.157 10 0 in-vitro ACAERN COC(C)(C)C[C@](C)(O)CO 17435998 168140459 /nfs/dbraw/zinc/14/04/59/168140459.db2.gz KFOPRNOGNQVPPL-QMMMGPOBSA-N 0 0 162.229 0.545 10 0 ACAERN COC(C)(C)C[C@](C)([NH3+])c1nnn[n-]1 40396990 168140486 /nfs/dbraw/zinc/14/04/86/168140486.db2.gz RVJFIGDFDXCHTM-QMMMGPOBSA-N 0 0 199.258 0.189 10 0 ACAERN COC(C)(C)[C@H](C)O 1765753 168140547 /nfs/dbraw/zinc/14/05/47/168140547.db2.gz SPILUUVIGQMCHL-YFKPBYRVSA-N 0 0 118.176 0.792 10 0 ACAERN COC(C)(C)C[C@](C)([NH3+])C(=O)[O-] 20524850 168140554 /nfs/dbraw/zinc/14/05/54/168140554.db2.gz MHVIJVGKMBKBBI-QMMMGPOBSA-N 0 0 175.228 0.604 10 0 ACAERN COC(C)(C)C[C@@](C)(O)CO 17435996 168140566 /nfs/dbraw/zinc/14/05/66/168140566.db2.gz KFOPRNOGNQVPPL-MRVPVSSYSA-N 0 0 162.229 0.545 10 0 ACAERN COC(C)(C)C[C@@]1(C)CC(=O)NC1=O 36929068 168140598 /nfs/dbraw/zinc/14/05/98/168140598.db2.gz GYODOFJWKGSSGG-SNVBAGLBSA-N 0 0 199.250 0.854 10 0 ACAERN COC(CNCc1ccccn1)OC 37389028 168140658 /nfs/dbraw/zinc/14/06/58/168140658.db2.gz ZLGXRBQHSRMUOL-UHFFFAOYSA-N 0 0 196.250 0.790 10 0 ACAERN COC(C)(C)C[C@H](C)S(N)(=O)=O 50349945 168140665 /nfs/dbraw/zinc/14/06/65/168140665.db2.gz CLBPTRDIZMWOCU-LURJTMIESA-N 0 0 195.284 0.479 10 0 ACAERN COC(C[C@@H]1OC[C@H](C)O1)OC 38637229 168140808 /nfs/dbraw/zinc/14/08/08/168140808.db2.gz ZSTBDLRRJVNBQV-POYBYMJQSA-N 0 0 176.212 0.757 10 0 ACAERN COC(C)(C)C[C@@H](C)S(N)(=O)=O 50349947 168140983 /nfs/dbraw/zinc/14/09/83/168140983.db2.gz CLBPTRDIZMWOCU-ZCFIWIBFSA-N 0 0 195.284 0.479 10 0 ACAERN COC(CNC(=O)C1CC1)OC 58442983 168141044 /nfs/dbraw/zinc/14/10/44/168141044.db2.gz HANFRHJFJZGADS-UHFFFAOYSA-N 0 0 173.212 0.132 10 0 ACAERN COC(CNC(=O)C(C)(C)C)OC 45820075 168141149 /nfs/dbraw/zinc/14/11/49/168141149.db2.gz AUXMPXIYBWFHDC-UHFFFAOYSA-N 0 0 189.255 0.768 10 0 ACAERN COC(CNC(=O)c1ccco1)OC 58442973 168141156 /nfs/dbraw/zinc/14/11/56/168141156.db2.gz POXUQDGJTNWQMY-UHFFFAOYSA-N 0 0 199.206 0.628 10 0 ACAERN COC(C[C@H]1OC[C@H](C)O1)OC 38637222 168141206 /nfs/dbraw/zinc/14/12/06/168141206.db2.gz ZSTBDLRRJVNBQV-XPUUQOCRSA-N 0 0 176.212 0.757 10 0 ACAERN COC(CN1CCCC1=O)OC 34080000 168141249 /nfs/dbraw/zinc/14/12/49/168141249.db2.gz CMRGCFFHOJJGQV-UHFFFAOYSA-N 0 0 173.212 0.228 10 0 ACAERN COC(C)(C)C[C@@](C)([NH3+])C(=O)[O-] 20524849 168141290 /nfs/dbraw/zinc/14/12/90/168141290.db2.gz MHVIJVGKMBKBBI-MRVPVSSYSA-N 0 0 175.228 0.604 10 0 ACAERN COC(CNCc1ccco1)OC 37389048 168141292 /nfs/dbraw/zinc/14/12/92/168141292.db2.gz WSHFFFWVVSQXCK-UHFFFAOYSA-N 0 0 185.223 0.988 10 0 ACAERN COC(CNc1ncccc1N)OC 20278696 168141309 /nfs/dbraw/zinc/14/13/09/168141309.db2.gz YQGLATWQMDBAQF-UHFFFAOYSA-N 0 0 197.238 0.695 10 0 ACAERN COC(C[C@H]1OC[C@@H](C)O1)OC 38637219 168141326 /nfs/dbraw/zinc/14/13/26/168141326.db2.gz ZSTBDLRRJVNBQV-SVRRBLITSA-N 0 0 176.212 0.757 10 0 ACAERN COC(CNCc1ncc[nH]1)OC 49715469 168141353 /nfs/dbraw/zinc/14/13/53/168141353.db2.gz UAMCXKSWWGBSJR-UHFFFAOYSA-N 0 0 185.227 0.118 10 0 ACAERN COC(COc1cccnc1N)OC 39117275 168141403 /nfs/dbraw/zinc/14/14/03/168141403.db2.gz GUVGZGHGRDJEQT-UHFFFAOYSA-N 0 0 198.222 0.662 10 0 ACAERN COC(C)(C)C[C@]1(C)CC(=O)NC1=O 36929069 168141422 /nfs/dbraw/zinc/14/14/22/168141422.db2.gz GYODOFJWKGSSGG-JTQLQIEISA-N 0 0 199.250 0.854 10 0 ACAERN COC(C)(C)[C@@H](C)O 2032343 168141457 /nfs/dbraw/zinc/14/14/57/168141457.db2.gz SPILUUVIGQMCHL-RXMQYKEDSA-N 0 0 118.176 0.792 10 0 ACAERN COC(CCCO)OC 5701041 168141480 /nfs/dbraw/zinc/14/14/80/168141480.db2.gz DDPMQWOBGOWNKA-UHFFFAOYSA-N 0 0 134.175 0.378 10 0 ACAERN COC(OC)c1nnco1 73657774 168141807 /nfs/dbraw/zinc/14/18/07/168141807.db2.gz UCMKBNSWYVGWJT-UHFFFAOYSA-N 0 0 144.130 0.361 10 0 ACAERN COC(OC)c1cncnc1N 108287773 168141819 /nfs/dbraw/zinc/14/18/19/168141819.db2.gz PARURSQSRZANMS-UHFFFAOYSA-N 0 0 169.184 0.350 10 0 ACAERN COC(OC)C(=O)Cc1ccncc1 86451597 168141871 /nfs/dbraw/zinc/14/18/71/168141871.db2.gz WYIDOHXEGVTEEW-UHFFFAOYSA-N 0 0 195.218 0.812 10 0 ACAERN COC(OC)[C@H](O)C(C)C 34087569 168141907 /nfs/dbraw/zinc/14/19/07/168141907.db2.gz XJNJGARJJPJZHO-ZCFIWIBFSA-N 0 0 148.202 0.622 10 0 ACAERN COC(OC)N1CCC1 39077876 168141987 /nfs/dbraw/zinc/14/19/87/168141987.db2.gz FGQQDMBMPSBJFC-UHFFFAOYSA-N 0 0 131.175 0.269 10 0 ACAERN COC(OC)[C@@H](O)C(C)C 34087568 168142020 /nfs/dbraw/zinc/14/20/20/168142020.db2.gz XJNJGARJJPJZHO-LURJTMIESA-N 0 0 148.202 0.622 10 0 ACAERN COC(OC)[C@H](C)NC(C)=O 38282215 168142098 /nfs/dbraw/zinc/14/20/98/168142098.db2.gz BHSPHIKVTHBQCA-YFKPBYRVSA-N 0 0 161.201 0.130 10 0 ACAERN COC(OC)[C@@H]1CC(C)=NO1 215643219 168142171 /nfs/dbraw/zinc/14/21/71/168142171.db2.gz AKKPBKSORYJDJO-LURJTMIESA-N 0 0 159.185 0.770 10 0 ACAERN COC(OC)c1ccnc(CO)n1 95757170 168142184 /nfs/dbraw/zinc/14/21/84/168142184.db2.gz ADUDSOKKWDPREJ-UHFFFAOYSA-N 0 0 184.195 0.260 10 0 ACAERN COC(Cc1ccon1)OC 45814095 168142221 /nfs/dbraw/zinc/14/22/21/168142221.db2.gz NHIOWRHXBZXQIH-UHFFFAOYSA-N 0 0 157.169 0.836 10 0 ACAERN COC(OC)c1cnco1 35635787 168142232 /nfs/dbraw/zinc/14/22/32/168142232.db2.gz BCPFDKPQXYTFLV-UHFFFAOYSA-N 0 0 143.142 0.966 10 0 ACAERN COC(OC)[C@@H](F)C(C)=O 39125705 168142305 /nfs/dbraw/zinc/14/23/05/168142305.db2.gz DXCXUYJEBAEDPU-YFKPBYRVSA-N 0 0 150.149 0.532 10 0 ACAERN COC(OC)c1cncn1C 90514916 168142322 /nfs/dbraw/zinc/14/23/22/168142322.db2.gz QLQBDMCPGYRBBV-UHFFFAOYSA-N 0 0 156.185 0.712 10 0 ACAERN COC(OC)[C@@H](O)c1ccco1 38949572 168142364 /nfs/dbraw/zinc/14/23/64/168142364.db2.gz OHMWORHKIAXAIQ-ZETCQYMHSA-N 0 0 172.180 0.932 10 0 ACAERN COC(OC)c1cc(=O)[nH]cn1 16977764 168142494 /nfs/dbraw/zinc/14/24/94/168142494.db2.gz CDKZTTXJWHFHAA-UHFFFAOYSA-N 0 0 170.168 0.061 10 0 ACAERN COC(OC)c1nnc(C)o1 73657776 168142519 /nfs/dbraw/zinc/14/25/19/168142519.db2.gz VKNADYCMARQBII-UHFFFAOYSA-N 0 0 158.157 0.669 10 0 ACAERN COC(OC)C(=O)c1ccccn1 222899603 168142580 /nfs/dbraw/zinc/14/25/80/168142580.db2.gz NRYXKJWEZMTYPS-UHFFFAOYSA-N 0 0 181.191 0.883 10 0 ACAERN COC(OC)c1c[nH]c(NC(C)=O)n1 90514912 168142621 /nfs/dbraw/zinc/14/26/21/168142621.db2.gz HEVCSBHLBMGXQF-UHFFFAOYSA-N 0 0 199.210 0.660 10 0 ACAERN COC(OC)c1cnc(C)nc1N 39429312 168142622 /nfs/dbraw/zinc/14/26/22/168142622.db2.gz WPNRPBRVBAICQQ-UHFFFAOYSA-N 0 0 183.211 0.659 10 0 ACAERN COC(OC)[C@H](F)C(C)=O 39125706 168142638 /nfs/dbraw/zinc/14/26/38/168142638.db2.gz DXCXUYJEBAEDPU-RXMQYKEDSA-N 0 0 150.149 0.532 10 0 ACAERN COC(OC)[C@H]1CC(C)=NO1 215643266 168142721 /nfs/dbraw/zinc/14/27/21/168142721.db2.gz AKKPBKSORYJDJO-ZCFIWIBFSA-N 0 0 159.185 0.770 10 0 ACAERN COC(OC)[C@@H](O)C1CC1 21369145 168142731 /nfs/dbraw/zinc/14/27/31/168142731.db2.gz JOVRNBTYNYFJMW-LURJTMIESA-N 0 0 146.186 0.376 10 0 ACAERN COC(OC)C(=O)C1CC1 21377113 168142733 /nfs/dbraw/zinc/14/27/33/168142733.db2.gz GSXGCJMUPYOVNG-UHFFFAOYSA-N 0 0 144.170 0.584 10 0 ACAERN COC(OC)C1COC1 57340896 168142751 /nfs/dbraw/zinc/14/27/51/168142751.db2.gz NMABZHPRBWPGHG-UHFFFAOYSA-N 0 0 132.159 0.252 10 0 ACAERN COC(OC)[C@H](O)C1CC1 21369150 168142820 /nfs/dbraw/zinc/14/28/20/168142820.db2.gz JOVRNBTYNYFJMW-ZCFIWIBFSA-N 0 0 146.186 0.376 10 0 ACAERN COC(OC)c1nccn1C 40539527 168142837 /nfs/dbraw/zinc/14/28/37/168142837.db2.gz QZGQFBNKOZXLSY-UHFFFAOYSA-N 0 0 156.185 0.712 10 0 ACAERN COC(OC)c1cc(C)nc(N)n1 34144811 168142886 /nfs/dbraw/zinc/14/28/86/168142886.db2.gz VHAYFRZYOXPWPN-UHFFFAOYSA-N 0 0 183.211 0.659 10 0 ACAERN COC1(C)CN(Cc2nccn2C)C1 335611190 168143279 /nfs/dbraw/zinc/14/32/79/168143279.db2.gz PPOPNAOONSPGBX-UHFFFAOYSA-N 0 0 195.266 0.641 10 0 ACAERN COC1(OC)CCS(=O)CC1 253564701 168143297 /nfs/dbraw/zinc/14/32/97/168143297.db2.gz GVIYIIJKUSTQHU-UHFFFAOYSA-N 0 0 178.253 0.518 10 0 ACAERN COC1(OC)[C@@H]2C=C[C@H]1C(=O)C2 43214735 168143343 /nfs/dbraw/zinc/14/33/43/168143343.db2.gz RESRXHNESRQRHG-RQJHMYQMSA-N 0 0 168.192 0.751 10 0 ACAERN COC1(OC)C(=O)NC2=CCCC[C@H]21 36448538 168143428 /nfs/dbraw/zinc/14/34/28/168143428.db2.gz IZDSHPBHFDXGNG-SSDOTTSWSA-N 0 0 197.234 0.789 10 0 ACAERN COC1(OC)CCCC1=O 39234846 168143508 /nfs/dbraw/zinc/14/35/08/168143508.db2.gz KDHGACLNFMQJQY-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN COC1(OC)CCSC[C@@H]1O 196331305 168143525 /nfs/dbraw/zinc/14/35/25/168143525.db2.gz ALGLDPCWJIWAGW-LURJTMIESA-N 0 0 178.253 0.473 10 0 ACAERN COC1=C(C(N)=O)CSC1 39065443 168143670 /nfs/dbraw/zinc/14/36/70/168143670.db2.gz GESXCODMAPHGDV-UHFFFAOYSA-N 0 0 159.210 0.119 10 0 ACAERN COC1(OC)C(=O)NC2=CCCC[C@@H]21 36448539 168143685 /nfs/dbraw/zinc/14/36/85/168143685.db2.gz IZDSHPBHFDXGNG-ZETCQYMHSA-N 0 0 197.234 0.789 10 0 ACAERN COC1(OC)CCSC[C@H]1O 196331316 168143752 /nfs/dbraw/zinc/14/37/52/168143752.db2.gz ALGLDPCWJIWAGW-ZCFIWIBFSA-N 0 0 178.253 0.473 10 0 ACAERN COC1(Cn2ncn(C)c2=O)CCC1 335601832 168144042 /nfs/dbraw/zinc/14/40/42/168144042.db2.gz HNXQJIASOKXSIS-UHFFFAOYSA-N 0 0 197.238 0.151 10 0 ACAERN COC1(ONO)CCOCC1 39089527 168144391 /nfs/dbraw/zinc/14/43/91/168144391.db2.gz FWCUWEKKACNCBX-UHFFFAOYSA-N 0 0 163.173 0.050 10 0 ACAERN COC1(OC)CN(CC(C)C)C1 39089821 168144421 /nfs/dbraw/zinc/14/44/21/168144421.db2.gz LZJVSAIROAKKSW-UHFFFAOYSA-N 0 0 173.256 0.947 10 0 ACAERN COC1(C)CN(C(=O)CSC)C1 335584104 168144534 /nfs/dbraw/zinc/14/45/34/168144534.db2.gz WQBKAQGLYSKHAY-UHFFFAOYSA-N 0 0 189.280 0.597 10 0 ACAERN COC1CN(C(=O)C2CC=CC2)C1 307312027 168145127 /nfs/dbraw/zinc/14/51/27/168145127.db2.gz GGQVVZCNQYZCME-UHFFFAOYSA-N 0 0 181.235 0.810 10 0 ACAERN COC1=NO[C@@]2(CCC[NH2+]C2)C1 73161598 168145170 /nfs/dbraw/zinc/14/51/70/168145170.db2.gz LNHJOKHYWDOIMR-QMMMGPOBSA-N 0 0 170.212 0.489 10 0 ACAERN COC1=NO[C@]2(CCC[NH2+]C2)C1 73161595 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/nfs/dbraw/zinc/17/74/52/168177452.db2.gz LMWKJPQTGMOCAI-UHFFFAOYSA-N 0 0 194.194 0.649 10 0 ACAERN COCCn1c(=O)[nH]c2ccccc21 34061173 168177486 /nfs/dbraw/zinc/17/74/86/168177486.db2.gz BSTOXTQZLSOFGS-UHFFFAOYSA-N 0 0 192.218 0.976 10 0 ACAERN COCCc1noc([C@@H](N)C(C)C)n1 42436210 168177505 /nfs/dbraw/zinc/17/75/05/168177505.db2.gz QFVPMBACNYJMTM-QMMMGPOBSA-N 0 0 199.254 0.914 10 0 ACAERN COCCc1noc([C@H](N)C(C)C)n1 42436211 168177526 /nfs/dbraw/zinc/17/75/26/168177526.db2.gz QFVPMBACNYJMTM-MRVPVSSYSA-N 0 0 199.254 0.914 10 0 ACAERN COCCn1cc(N)cc1C(=O)OC 41040344 168177637 /nfs/dbraw/zinc/17/76/37/168177637.db2.gz NQLIXCOUTAZBMQ-UHFFFAOYSA-N 0 0 198.222 0.503 10 0 ACAERN COCCc1nnc2n1CCN[C@@H]2C 53732425 168177865 /nfs/dbraw/zinc/17/78/65/168177865.db2.gz DXUMFAFXNQNXKE-SSDOTTSWSA-N 0 0 196.254 0.131 10 0 ACAERN COC[C@@H](C)CN1CCC(=O)C1=O 45706556 168177986 /nfs/dbraw/zinc/17/79/86/168177986.db2.gz VAGVBMRXHNSIDK-ZETCQYMHSA-N 0 0 185.223 0.070 10 0 ACAERN COC[C@@H](C)C[NH2+]C[C@@H](C)C(=O)[O-] 45696116 168178102 /nfs/dbraw/zinc/17/81/02/168178102.db2.gz QATNSCVHUZXYTH-JGVFFNPUSA-N 0 0 189.255 0.579 10 0 ACAERN COC[C@@H](C)CN1C(=O)C=C(C)C1=O 45708519 168178150 /nfs/dbraw/zinc/17/81/50/168178150.db2.gz OKIRIMBKNAFXKV-ZETCQYMHSA-N 0 0 197.234 0.584 10 0 ACAERN COCOc1cnccc1C=O 39089596 168178166 /nfs/dbraw/zinc/17/81/66/168178166.db2.gz VDGILGBFPIUZAI-UHFFFAOYSA-N 0 0 167.164 0.877 10 0 ACAERN COCO[C@H](C)C(C)=O 39068596 168178299 /nfs/dbraw/zinc/17/82/99/168178299.db2.gz VIKFSFGPOILCGK-ZCFIWIBFSA-N 0 0 132.159 0.584 10 0 ACAERN COCSc1nc(N)cc(=O)[nH]1 5248438 168178336 /nfs/dbraw/zinc/17/83/36/168178336.db2.gz VRZVCRDQJBDYKQ-UHFFFAOYSA-N 0 0 187.224 0.048 10 0 ACAERN COC[C@@H](C)C(=O)N1CCCO1 335588231 168178424 /nfs/dbraw/zinc/17/84/24/168178424.db2.gz SVSBXOCSLURBHZ-SSDOTTSWSA-N 0 0 173.212 0.433 10 0 ACAERN COCO[C@@H]1CCN(O)C1 208268273 168178478 /nfs/dbraw/zinc/17/84/78/168178478.db2.gz RBZVFWYEZFTKDG-ZCFIWIBFSA-N 0 0 147.174 0.070 10 0 ACAERN COC[C@@H](C)CN[C@@H](C)C(=O)OC 45695438 168178497 /nfs/dbraw/zinc/17/84/97/168178497.db2.gz CZFQRVXZXZZTCS-YUMQZZPRSA-N 0 0 189.255 0.420 10 0 ACAERN COC[C@@H](C)C(=O)N1CCOCC1 308458436 168178528 /nfs/dbraw/zinc/17/85/28/168178528.db2.gz GQVFDWACJPSUAT-MRVPVSSYSA-N 0 0 187.239 0.128 10 0 ACAERN COC[C@@H](C)CN1C(=O)C=CC1=O 45708507 168178536 /nfs/dbraw/zinc/17/85/36/168178536.db2.gz ZHXZCGPOYAKTMV-ZETCQYMHSA-N 0 0 183.207 0.194 10 0 ACAERN COCO[C@H](C)CCOC(C)=O 38760642 168178542 /nfs/dbraw/zinc/17/85/42/168178542.db2.gz YJMMDRAEQBSHLI-SSDOTTSWSA-N 0 0 176.212 0.949 10 0 ACAERN COCOc1ccc(CO)nc1 86792623 168178562 /nfs/dbraw/zinc/17/85/62/168178562.db2.gz GSZVPDXYYXVMCR-UHFFFAOYSA-N 0 0 169.180 0.557 10 0 ACAERN COC[C@@H](C)CN[C@H](C)C(=O)OC 45695441 168178581 /nfs/dbraw/zinc/17/85/81/168178581.db2.gz CZFQRVXZXZZTCS-JGVFFNPUSA-N 0 0 189.255 0.420 10 0 ACAERN COCO[C@H](C)CCO 35066466 168178656 /nfs/dbraw/zinc/17/86/56/168178656.db2.gz AGDCYCRHQFDLPD-ZCFIWIBFSA-N 0 0 134.175 0.378 10 0 ACAERN COC[C@@H](C)CNCC(=O)OC 45696636 168178749 /nfs/dbraw/zinc/17/87/49/168178749.db2.gz ZNJKEBBUCDIOGR-ZETCQYMHSA-N 0 0 175.228 0.032 10 0 ACAERN COC[C@@H](C)CNc1ncc(N)cn1 45686172 168178755 /nfs/dbraw/zinc/17/87/55/168178755.db2.gz JWRCZEWMDXYYDB-ZETCQYMHSA-N 0 0 196.254 0.753 10 0 ACAERN COCSC 34627076 168178897 /nfs/dbraw/zinc/17/88/97/168178897.db2.gz VAGATLLGFQHQAA-UHFFFAOYSA-N 0 0 92.163 0.953 10 0 ACAERN COC[C@@H](C)CNC(=O)n1ccnc1 41679306 168178901 /nfs/dbraw/zinc/17/89/01/168178901.db2.gz IXIALQHUXKETHV-QMMMGPOBSA-N 0 0 197.238 0.723 10 0 ACAERN COCOCCC(C)=O 39068639 168178995 /nfs/dbraw/zinc/17/89/95/168178995.db2.gz BHSLFPHPHXHBTB-UHFFFAOYSA-N 0 0 132.159 0.586 10 0 ACAERN COC[C@@H](C)C(=O)N1CC(C)C1 307979875 168179059 /nfs/dbraw/zinc/17/90/59/168179059.db2.gz OAIGIQNGZUORHB-MRVPVSSYSA-N 0 0 171.240 0.747 10 0 ACAERN COCSc1nc[nH]n1 3075941 168179080 /nfs/dbraw/zinc/17/90/80/168179080.db2.gz CEJRHSQSBMAQJC-UHFFFAOYSA-N 0 0 145.187 0.501 10 0 ACAERN COCOc1cc(CO)on1 39113039 168179096 /nfs/dbraw/zinc/17/90/96/168179096.db2.gz TUFWHKQZZLIOAI-UHFFFAOYSA-N 0 0 159.141 0.150 10 0 ACAERN COCO[C@@H](C)CCO 104457762 168179122 /nfs/dbraw/zinc/17/91/22/168179122.db2.gz AGDCYCRHQFDLPD-LURJTMIESA-N 0 0 134.175 0.378 10 0 ACAERN COC[C@@H](C)CNC(N)=S 45709503 168179140 /nfs/dbraw/zinc/17/91/40/168179140.db2.gz PYODXAYYOXQKAG-YFKPBYRVSA-N 0 0 162.258 0.102 10 0 ACAERN COC[C@@H](C)C(=O)N1CCCOC1 335578973 168179200 /nfs/dbraw/zinc/17/92/00/168179200.db2.gz GEIINUKCFCQSGG-MRVPVSSYSA-N 0 0 187.239 0.475 10 0 ACAERN COC[C@@H](C)C(=O)N1CCCCO1 335578979 168179233 /nfs/dbraw/zinc/17/92/33/168179233.db2.gz JGVOOCUATZYLGN-MRVPVSSYSA-N 0 0 187.239 0.823 10 0 ACAERN COC[C@@H](C)C[NH2+]CCCC(=O)[O-] 45696075 168179249 /nfs/dbraw/zinc/17/92/49/168179249.db2.gz RMFZLYXTGIMZQD-QMMMGPOBSA-N 0 0 189.255 0.723 10 0 ACAERN COCOC1CCN(C=O)CC1 196263586 168179268 /nfs/dbraw/zinc/17/92/68/168179268.db2.gz MGUMTXYIJNNDID-UHFFFAOYSA-N 0 0 173.212 0.228 10 0 ACAERN COCOc1cccnc1N 34283737 168179302 /nfs/dbraw/zinc/17/93/02/168179302.db2.gz QWIBJGRGEGBZAO-UHFFFAOYSA-N 0 0 154.169 0.647 10 0 ACAERN COCO[C@H]1CCN(O)C1 39059028 168179343 /nfs/dbraw/zinc/17/93/43/168179343.db2.gz RBZVFWYEZFTKDG-LURJTMIESA-N 0 0 147.174 0.070 10 0 ACAERN COC[C@@H](C)CNC(=O)CC(C)=O 41680536 168179388 /nfs/dbraw/zinc/17/93/88/168179388.db2.gz CWYHUKLWZRHGAR-ZETCQYMHSA-N 0 0 187.239 0.364 10 0 ACAERN COCOC1CN(C(C)C)C1 39103650 168179409 /nfs/dbraw/zinc/17/94/09/168179409.db2.gz OXEJYBKPQIJWQH-UHFFFAOYSA-N 0 0 159.229 0.700 10 0 ACAERN COC[C@@H](C)C(=O)N1CCCC1 308000341 168179454 /nfs/dbraw/zinc/17/94/54/168179454.db2.gz ZCRJSSVRBAFTPS-MRVPVSSYSA-N 0 0 171.240 0.891 10 0 ACAERN COC[C@@H](C)C(=O)N1CCC1 307688749 168179499 /nfs/dbraw/zinc/17/94/99/168179499.db2.gz MGKAHJQZYVDLAT-SSDOTTSWSA-N 0 0 157.213 0.501 10 0 ACAERN COC[C@@H](C)C(=O)N1CC(F)C1 335588252 168179568 /nfs/dbraw/zinc/17/95/68/168179568.db2.gz VFHDNHNYRLYFSB-ZCFIWIBFSA-N 0 0 175.203 0.449 10 0 ACAERN COCO[C@@H](C)C(C)=O 39068595 168179604 /nfs/dbraw/zinc/17/96/04/168179604.db2.gz VIKFSFGPOILCGK-LURJTMIESA-N 0 0 132.159 0.584 10 0 ACAERN COCO[C@@H](C)CCOC(C)=O 38760638 168179617 /nfs/dbraw/zinc/17/96/17/168179617.db2.gz YJMMDRAEQBSHLI-ZETCQYMHSA-N 0 0 176.212 0.949 10 0 ACAERN COC[C@@H](C)C[NH2+]C[C@H](C)C(=O)[O-] 45696120 168179622 /nfs/dbraw/zinc/17/96/22/168179622.db2.gz QATNSCVHUZXYTH-YUMQZZPRSA-N 0 0 189.255 0.579 10 0 ACAERN COC[C@@H](C)N1C(=O)C=C(C)C1=O 36962520 168179881 /nfs/dbraw/zinc/17/98/81/168179881.db2.gz ADGASEWYIBURSS-SSDOTTSWSA-N 0 0 183.207 0.336 10 0 ACAERN COC[C@@H](C)NOC 83099474 168179898 /nfs/dbraw/zinc/17/98/98/168179898.db2.gz UTNVFXAVILOJNV-RXMQYKEDSA-N 0 0 119.164 0.172 10 0 ACAERN COC[C@@H](C)N1CCC(=O)CC1 19515224 168180213 /nfs/dbraw/zinc/18/02/13/168180213.db2.gz NSPWBTMONYRWCO-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN COC[C@@H](C)N1CCC(=O)C1 37239882 168180235 /nfs/dbraw/zinc/18/02/35/168180235.db2.gz QZALTAGQLGWRRS-SSDOTTSWSA-N 0 0 157.213 0.296 10 0 ACAERN COC[C@@H](C)[N@H+](C)C(C)(C)C(=O)[O-] 42520113 168180297 /nfs/dbraw/zinc/18/02/97/168180297.db2.gz FOVRCTFWMFWISD-SSDOTTSWSA-N 0 0 189.255 0.816 10 0 ACAERN COC[C@@H](C)NC(=O)N1CCCO1 335616213 168180406 /nfs/dbraw/zinc/18/04/06/168180406.db2.gz PYQIFWYUNXSCSZ-SSDOTTSWSA-N 0 0 188.227 0.368 10 0 ACAERN COC[C@@H](C)Nc1ccc(=O)n(C)c1 53196041 168180752 /nfs/dbraw/zinc/18/07/52/168180752.db2.gz SLULHTNEOIUUQW-MRVPVSSYSA-N 0 0 196.250 0.832 10 0 ACAERN COC[C@@H](C)N(C)[C@@H](C)C(=O)OC 43628970 168180781 /nfs/dbraw/zinc/18/07/81/168180781.db2.gz GXZFGLJIIFCZKM-SFYZADRCSA-N 0 0 189.255 0.515 10 0 ACAERN COC[C@@H](C)NC(=O)c1cc(N)c[nH]1 36861808 168180831 /nfs/dbraw/zinc/18/08/31/168180831.db2.gz IORBJCVNQHKPOI-ZCFIWIBFSA-N 0 0 197.238 0.362 10 0 ACAERN COC[C@@H](C)N(C)C(N)=O 42350394 168181268 /nfs/dbraw/zinc/18/12/68/168181268.db2.gz KEDMYXPSHPFSPB-RXMQYKEDSA-N 0 0 146.190 0.032 10 0 ACAERN COC[C@@H](C)N(C)c1ncc(N)cn1 42517397 168181506 /nfs/dbraw/zinc/18/15/06/168181506.db2.gz YGGOQXSUDNQWTA-SSDOTTSWSA-N 0 0 196.254 0.530 10 0 ACAERN COC[C@@H](C)NC(=O)CC(C)=O 19408373 168181783 /nfs/dbraw/zinc/18/17/83/168181783.db2.gz ARKSSIIUASPWNW-ZCFIWIBFSA-N 0 0 173.212 0.117 10 0 ACAERN COC[C@@H](C)Nc1c(N)c(C)nn1C 36749042 168181821 /nfs/dbraw/zinc/18/18/21/168181821.db2.gz BVNFQIBVPVWKIT-ZCFIWIBFSA-N 0 0 198.270 0.758 10 0 ACAERN COC[C@@H](C)NCC(=O)OC(C)C 43446114 168181954 /nfs/dbraw/zinc/18/19/54/168181954.db2.gz DHCHQKYYNAWSHD-MRVPVSSYSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@@H](C)Nc1cccnn1 52815862 168182155 /nfs/dbraw/zinc/18/21/55/168182155.db2.gz SQBFZTNPIKKJML-SSDOTTSWSA-N 0 0 167.212 0.923 10 0 ACAERN COC[C@@H](N)C(=O)c1ccccc1 39134955 168182273 /nfs/dbraw/zinc/18/22/73/168182273.db2.gz SFUOARWEAVQJBX-SECBINFHSA-N 0 0 179.219 0.843 10 0 ACAERN COC[C@@H](C)O[C@H](C)CO 2002580 168182388 /nfs/dbraw/zinc/18/23/88/168182388.db2.gz OOELPXADJSCXDE-RNFRBKRXSA-N 0 0 148.202 0.419 10 0 in-vitro ACAERN COC[C@@H](C)Nc1ncc(N)cn1 40455272 168182509 /nfs/dbraw/zinc/18/25/09/168182509.db2.gz VXYHEEKYQSSUEH-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN COC[C@@H](N)c1nccs1 45206244 168182513 /nfs/dbraw/zinc/18/25/13/168182513.db2.gz FWKSMEROBSHMJE-RXMQYKEDSA-N 0 0 158.226 0.789 10 0 ACAERN COC[C@@H](C)Nc1cn[nH]c1 53172958 168182551 /nfs/dbraw/zinc/18/25/51/168182551.db2.gz ASSSLULRILFPSQ-ZCFIWIBFSA-N 0 0 155.201 0.857 10 0 ACAERN COC[C@@H](C)Nc1ccncn1 40862922 168182822 /nfs/dbraw/zinc/18/28/22/168182822.db2.gz ABRABDIIJOHMNB-SSDOTTSWSA-N 0 0 167.212 0.923 10 0 ACAERN COC[C@@H](C)n1nc(C)cc1N 53197644 168182835 /nfs/dbraw/zinc/18/28/35/168182835.db2.gz RJFNRMXOJVKWAB-SSDOTTSWSA-N 0 0 169.228 0.981 10 0 ACAERN COC[C@@H](O)CN(C)C(=O)C(C)C 42484007 168183054 /nfs/dbraw/zinc/18/30/54/168183054.db2.gz WXLQKJOSEUEVHE-QMMMGPOBSA-N 0 0 189.255 0.108 10 0 ACAERN COC[C@@H](C)n1occc1=O 306170057 168183066 /nfs/dbraw/zinc/18/30/66/168183066.db2.gz AJOSPOUGLLANBB-ZCFIWIBFSA-N 0 0 157.169 0.649 10 0 ACAERN COC[C@@H](O)CN(C)CC(F)F 50117786 168183280 /nfs/dbraw/zinc/18/32/80/168183280.db2.gz WTJDDTSWDCJQQD-LURJTMIESA-N 0 0 183.198 0.191 10 0 ACAERN COC[C@@H](C)n1nccc1N 53197638 168183342 /nfs/dbraw/zinc/18/33/42/168183342.db2.gz KNBUDKDSLDPGTJ-ZCFIWIBFSA-N 0 0 155.201 0.673 10 0 ACAERN COC[C@@H](C)Nc1cnn(C)c1 53172955 168183527 /nfs/dbraw/zinc/18/35/27/168183527.db2.gz PVNLGULDLVONCM-SSDOTTSWSA-N 0 0 169.228 0.867 10 0 ACAERN COC[C@@H](C)n1ncc(C)c1N 53197642 168183533 /nfs/dbraw/zinc/18/35/33/168183533.db2.gz ZMZVOWRLWIEGDE-SSDOTTSWSA-N 0 0 169.228 0.981 10 0 ACAERN COC[C@@H](O)C1(O)CCCC1 45809802 168183646 /nfs/dbraw/zinc/18/36/46/168183646.db2.gz XEKJGFNVZIFWSA-SSDOTTSWSA-N 0 0 160.213 0.299 10 0 ACAERN COC[C@@H](C)O[C@@H](C)CO 2002579 168183654 /nfs/dbraw/zinc/18/36/54/168183654.db2.gz OOELPXADJSCXDE-NKWVEPMBSA-N 0 0 148.202 0.419 10 0 in-vitro ACAERN COC[C@@H](O)COc1cccc(N)c1 34925847 168183662 /nfs/dbraw/zinc/18/36/62/168183662.db2.gz CHFYBPGZZPNNPZ-SECBINFHSA-N 0 0 197.234 0.655 10 0 ACAERN COC[C@@H](O)CN(C)c1ccccn1 42516685 168183800 /nfs/dbraw/zinc/18/38/00/168183800.db2.gz IZAKYLRUDTWNSO-VIFPVBQESA-N 0 0 196.250 0.525 10 0 ACAERN COC[C@@H](O)CC(F)(F)F 82718609 168183963 /nfs/dbraw/zinc/18/39/63/168183963.db2.gz ZGJYMALXXDKIQN-BYPYZUCNSA-N 0 0 158.119 0.946 10 0 ACAERN COC[C@@H](O)COC(C)C 2048768 168184026 /nfs/dbraw/zinc/18/40/26/168184026.db2.gz OSPAIDSTZHWQPG-SSDOTTSWSA-N 0 0 148.202 0.419 10 0 ACAERN COC[C@@H](O)CCc1cnn(C)c1 51696986 168184027 /nfs/dbraw/zinc/18/40/27/168184027.db2.gz XAXDNBJDIGJGBA-VIFPVBQESA-N 0 0 184.239 0.360 10 0 ACAERN COC[C@@H](O)COc1ccccc1N 34925849 168184118 /nfs/dbraw/zinc/18/41/18/168184118.db2.gz KKAJRFBMDOSBMW-MRVPVSSYSA-N 0 0 197.234 0.655 10 0 ACAERN COC[C@@H](C)OCCO 34139962 168184157 /nfs/dbraw/zinc/18/41/57/168184157.db2.gz FGINLTHWQMNXLO-ZCFIWIBFSA-N 0 0 134.175 0.030 10 0 ACAERN COC[C@@H]1CN1C(=O)OC 39087562 168184434 /nfs/dbraw/zinc/18/44/34/168184434.db2.gz NRWLKICNVQXPDC-DSEUIKHZSA-N 0 0 145.158 0.083 10 0 ACAERN COC[C@@H]1NC(=O)N(C2CCC2)C1=O 127961239 168184490 /nfs/dbraw/zinc/18/44/90/168184490.db2.gz LAGNWIZORYXKAA-ZETCQYMHSA-N 0 0 198.222 0.106 10 0 ACAERN COC[C@@](C)(NC(C)C)C(=O)OC 45506650 168184516 /nfs/dbraw/zinc/18/45/16/168184516.db2.gz ASNYMNUGZHEKOU-SECBINFHSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@@H]1CCN1C(=O)[C@@H]1CCOC1 336423508 168184559 /nfs/dbraw/zinc/18/45/59/168184559.db2.gz RDKYLZSTWXVSND-BDAKNGLRSA-N 0 0 199.250 0.270 10 0 ACAERN COC[C@@](C)(C(=O)[O-])[NH+]1CCCC1 53195680 168184622 /nfs/dbraw/zinc/18/46/22/168184622.db2.gz GAKTWUFZPJBAFX-VIFPVBQESA-N 0 0 187.239 0.572 10 0 ACAERN COC[C@@](C)(N)c1noc(C2CC2)n1 53199829 168184649 /nfs/dbraw/zinc/18/46/49/168184649.db2.gz YGWNDPMRKKFPMM-SECBINFHSA-N 0 0 197.238 0.767 10 0 ACAERN COC[C@@H]1CCN1C(=O)C1CC(=O)C1 336549491 168184671 /nfs/dbraw/zinc/18/46/71/168184671.db2.gz HLKFCZPFOQXKCN-QMMMGPOBSA-N 0 0 197.234 0.213 10 0 ACAERN COC[C@@H](O)c1ccccc1N 51327433 168184690 /nfs/dbraw/zinc/18/46/90/168184690.db2.gz ODLCTQDMENDBFD-SECBINFHSA-N 0 0 167.208 0.949 10 0 ACAERN COC[C@@](C)([NH2+]C1CC1)C(=O)[O-] 45506725 168184707 /nfs/dbraw/zinc/18/47/07/168184707.db2.gz MLXNJLAVTLANJK-MRVPVSSYSA-N 0 0 173.212 0.228 10 0 ACAERN COC[C@@H]1CCCN1S(C)(=O)=O 82352767 168184797 /nfs/dbraw/zinc/18/47/97/168184797.db2.gz FWFMNBWFQYTHLA-ZETCQYMHSA-N 0 0 193.268 0.057 10 0 ACAERN COC[C@@H]1CCN1C(=O)NC(C)C 308418625 168184843 /nfs/dbraw/zinc/18/48/43/168184843.db2.gz ROYOKRHEHWIYIM-QMMMGPOBSA-N 0 0 186.255 0.825 10 0 ACAERN COC[C@@H]1CCN1C(=O)NC1CCC1 334559701 168184917 /nfs/dbraw/zinc/18/49/17/168184917.db2.gz LTLJXPNOHZFVOI-VIFPVBQESA-N 0 0 198.266 0.969 10 0 ACAERN COC[C@@H]1CS1 4897043 168185026 /nfs/dbraw/zinc/18/50/26/168185026.db2.gz SVUNGRWSYPGFNP-SCSAIBSYSA-N 0 0 104.174 0.748 10 0 ACAERN COC[C@@](C)(NC1CC1)C(=O)OC 45506661 168185091 /nfs/dbraw/zinc/18/50/91/168185091.db2.gz KXKJPVBSSYFNKT-SECBINFHSA-N 0 0 187.239 0.317 10 0 ACAERN COC[C@@H]1CCN1C(=O)[C@@H]1CCCO1 334258221 168185099 /nfs/dbraw/zinc/18/50/99/168185099.db2.gz OOTLGXZMZDTFGB-IUCAKERBSA-N 0 0 199.250 0.413 10 0 ACAERN COC[C@@](C)([NH2+]C(C)C)C(=O)[O-] 45506722 168185157 /nfs/dbraw/zinc/18/51/57/168185157.db2.gz KTYLUXQCKYCELV-MRVPVSSYSA-N 0 0 175.228 0.474 10 0 ACAERN COC[C@@H]1CCN1C(=O)C(C)C 334182916 168185164 /nfs/dbraw/zinc/18/51/64/168185164.db2.gz FNVBYVCWIMLZEL-QMMMGPOBSA-N 0 0 171.240 0.890 10 0 ACAERN COC[C@@H]1CCC(=O)N1C 34405447 168185193 /nfs/dbraw/zinc/18/51/93/168185193.db2.gz DYFDXTXMZLDMRK-LURJTMIESA-N 0 0 143.186 0.254 10 0 ACAERN COC[C@@H]1CCN1C(=O)C1CC1 334936039 168185206 /nfs/dbraw/zinc/18/52/06/168185206.db2.gz ALYYYXCMRIQJLU-QMMMGPOBSA-N 0 0 169.224 0.644 10 0 ACAERN COC[C@@](C)(O)C1CC1 84375012 168185218 /nfs/dbraw/zinc/18/52/18/168185218.db2.gz VSFDSMFYWHGUBR-SSDOTTSWSA-N 0 0 130.187 0.794 10 0 ACAERN COC[C@@H]1CCN1C(=O)N(C)C 335623978 168185259 /nfs/dbraw/zinc/18/52/59/168185259.db2.gz YAZIJUDYPJUZNI-ZETCQYMHSA-N 0 0 172.228 0.389 10 0 ACAERN COC[C@@H]1CCN1C(=O)NC1CC1 335622481 168185290 /nfs/dbraw/zinc/18/52/90/168185290.db2.gz YOPNPDQSARTNPP-QMMMGPOBSA-N 0 0 184.239 0.579 10 0 ACAERN COC[C@@H]1CCN1C(=O)[C@H]1CCOC1 336423511 168185344 /nfs/dbraw/zinc/18/53/44/168185344.db2.gz RDKYLZSTWXVSND-IUCAKERBSA-N 0 0 199.250 0.270 10 0 ACAERN COC[C@@H](OC)[C@@H](COC)OC 44082559 168185399 /nfs/dbraw/zinc/18/53/99/168185399.db2.gz UOTINMFZLVZNEW-HTQZYQBOSA-N 0 0 178.228 0.309 10 0 ACAERN COC[C@@](C)(C(=O)[O-])[NH+](C)C 53195908 168185477 /nfs/dbraw/zinc/18/54/77/168185477.db2.gz PEEIQGPJLPVDNC-ZETCQYMHSA-N 0 0 161.201 0.038 10 0 ACAERN COC[C@@](C)(O)c1ccncc1 95725501 168185521 /nfs/dbraw/zinc/18/55/21/168185521.db2.gz QRUAZPTYLWIOBW-SECBINFHSA-N 0 0 167.208 0.936 10 0 ACAERN COC[C@@H]1CCN1C(=O)C1=CCC1 336278822 168185533 /nfs/dbraw/zinc/18/55/33/168185533.db2.gz FPVJNOBLGJCWOS-VIFPVBQESA-N 0 0 181.235 0.954 10 0 ACAERN COC[C@@H]1CCN1C(=O)[C@H]1CCCO1 334945207 168185718 /nfs/dbraw/zinc/18/57/18/168185718.db2.gz OOTLGXZMZDTFGB-DTWKUNHWSA-N 0 0 199.250 0.413 10 0 ACAERN COC[C@@](C)(N)c1noc(C)n1 53199815 168185783 /nfs/dbraw/zinc/18/57/83/168185783.db2.gz NYCZKDXHJVHVSW-SSDOTTSWSA-N 0 0 171.200 0.198 10 0 ACAERN COC[C@@H]1CCN1C(=O)C1(O)CCC1 335558574 168185799 /nfs/dbraw/zinc/18/57/99/168185799.db2.gz LNAJLKLZFPDUQS-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN COC[C@@](C)(O)c1cccnc1 53173303 168185828 /nfs/dbraw/zinc/18/58/28/168185828.db2.gz ZETCTSAIAYHKTB-SECBINFHSA-N 0 0 167.208 0.936 10 0 ACAERN COC[C@@H]1CCN1C(=O)c1ccc[nH]1 336595812 168185858 /nfs/dbraw/zinc/18/58/58/168185858.db2.gz AKHNBAGDLOSSAN-QMMMGPOBSA-N 0 0 194.234 0.876 10 0 ACAERN COC[C@@H]1CCN1C(=O)c1cc[nH]c1 334401182 168185893 /nfs/dbraw/zinc/18/58/93/168185893.db2.gz GKHBBBVRGCYPSI-VIFPVBQESA-N 0 0 194.234 0.876 10 0 ACAERN COC[C@@H](O)c1ccc(N)cc1 51324878 168185900 /nfs/dbraw/zinc/18/59/00/168185900.db2.gz RILHONHYPVPTEV-SECBINFHSA-N 0 0 167.208 0.949 10 0 ACAERN COC[C@@H](O)c1cncc(F)c1 49672213 168185943 /nfs/dbraw/zinc/18/59/43/168185943.db2.gz NIVCEJLDHZLWKE-MRVPVSSYSA-N 0 0 171.171 0.901 10 0 ACAERN COC[C@@H]1CCN1C(=O)C1(C)COC1 336278829 168185959 /nfs/dbraw/zinc/18/59/59/168185959.db2.gz FYOLTSNYKSFINX-QMMMGPOBSA-N 0 0 199.250 0.270 10 0 ACAERN COC[C@@]1(O)CCCCC1=O 104842758 168186072 /nfs/dbraw/zinc/18/60/72/168186072.db2.gz HHQNMULHDHHXLX-QMMMGPOBSA-N 0 0 158.197 0.507 10 0 ACAERN COC[C@@H]1CCN1C(=O)c1cc[nH]n1 335969509 168186078 /nfs/dbraw/zinc/18/60/78/168186078.db2.gz YDNQOHNQTNFXRN-ZETCQYMHSA-N 0 0 195.222 0.271 10 0 ACAERN COC[C@@H](O)c1cccnc1 49672197 168186084 /nfs/dbraw/zinc/18/60/84/168186084.db2.gz AOEBRIMNAXWOKC-MRVPVSSYSA-N 0 0 153.181 0.761 10 0 ACAERN COC[C@@](C)(O)c1ccccn1 95725499 168186091 /nfs/dbraw/zinc/18/60/91/168186091.db2.gz GKGOZJQVYFBDKK-SECBINFHSA-N 0 0 167.208 0.936 10 0 ACAERN COC[C@@H]1CN(n2cccc2)C(=O)O1 1551664 168186226 /nfs/dbraw/zinc/18/62/26/168186226.db2.gz RWCYHUWSHCXNRR-QMMMGPOBSA-N 0 0 196.206 0.591 10 0 in-vivo ACAERN COC[C@@H]1CCN1C(=O)c1cn[nH]c1 335799893 168186228 /nfs/dbraw/zinc/18/62/28/168186228.db2.gz KLYJGJWMFCEYER-QMMMGPOBSA-N 0 0 195.222 0.271 10 0 ACAERN COC[C@H](C)N1CCC(=O)CC1 19515226 168186599 /nfs/dbraw/zinc/18/65/99/168186599.db2.gz NSPWBTMONYRWCO-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN COC[C@H](C)NC(=O)CC(C)=O 19408375 168186695 /nfs/dbraw/zinc/18/66/95/168186695.db2.gz ARKSSIIUASPWNW-LURJTMIESA-N 0 0 173.212 0.117 10 0 ACAERN COC[C@H](C)C(=O)N1CCCC1 308000343 168186853 /nfs/dbraw/zinc/18/68/53/168186853.db2.gz ZCRJSSVRBAFTPS-QMMMGPOBSA-N 0 0 171.240 0.891 10 0 ACAERN COC[C@H](C)C[NH2+]C[C@@H](C)C(=O)[O-] 45696118 168186973 /nfs/dbraw/zinc/18/69/73/168186973.db2.gz QATNSCVHUZXYTH-HTQZYQBOSA-N 0 0 189.255 0.579 10 0 ACAERN COC[C@H](C)NC(=O)c1cc(N)c[nH]1 36861807 168187060 /nfs/dbraw/zinc/18/70/60/168187060.db2.gz IORBJCVNQHKPOI-LURJTMIESA-N 0 0 197.238 0.362 10 0 ACAERN COC[C@H](C)CN1CCC(=O)C1=O 45706560 168187181 /nfs/dbraw/zinc/18/71/81/168187181.db2.gz VAGVBMRXHNSIDK-SSDOTTSWSA-N 0 0 185.223 0.070 10 0 ACAERN COC[C@H](C)C(=O)N1CC(F)C1 335588236 168187203 /nfs/dbraw/zinc/18/72/03/168187203.db2.gz VFHDNHNYRLYFSB-LURJTMIESA-N 0 0 175.203 0.449 10 0 ACAERN COC[C@H](C)C(=O)N1CCCO1 335588233 168187245 /nfs/dbraw/zinc/18/72/45/168187245.db2.gz SVSBXOCSLURBHZ-ZETCQYMHSA-N 0 0 173.212 0.433 10 0 ACAERN COC[C@H](C)CN1C(=O)C=C(C)C1=O 45708517 168187283 /nfs/dbraw/zinc/18/72/83/168187283.db2.gz OKIRIMBKNAFXKV-SSDOTTSWSA-N 0 0 197.234 0.584 10 0 ACAERN COC[C@H](C)C[NH2+]C[C@H](C)C(=O)[O-] 45696122 168187299 /nfs/dbraw/zinc/18/72/99/168187299.db2.gz QATNSCVHUZXYTH-SFYZADRCSA-N 0 0 189.255 0.579 10 0 ACAERN COC[C@H](C)CNC(N)=S 45709506 168187302 /nfs/dbraw/zinc/18/73/02/168187302.db2.gz PYODXAYYOXQKAG-RXMQYKEDSA-N 0 0 162.258 0.102 10 0 ACAERN COC[C@H](C)CN[C@@H](C)C(=O)OC 45695440 168187314 /nfs/dbraw/zinc/18/73/14/168187314.db2.gz CZFQRVXZXZZTCS-SFYZADRCSA-N 0 0 189.255 0.420 10 0 ACAERN COC[C@H](C)CNc1ncc(N)cn1 45686175 168187437 /nfs/dbraw/zinc/18/74/37/168187437.db2.gz JWRCZEWMDXYYDB-SSDOTTSWSA-N 0 0 196.254 0.753 10 0 ACAERN COC[C@H](C)CNC(=O)CC(C)=O 41680537 168187534 /nfs/dbraw/zinc/18/75/34/168187534.db2.gz CWYHUKLWZRHGAR-SSDOTTSWSA-N 0 0 187.239 0.364 10 0 ACAERN COC[C@H](C)CN[C@H](C)C(=O)OC 45695444 168187610 /nfs/dbraw/zinc/18/76/10/168187610.db2.gz CZFQRVXZXZZTCS-HTQZYQBOSA-N 0 0 189.255 0.420 10 0 ACAERN COC[C@H](C)CNC(=O)n1ccnc1 41679307 168187632 /nfs/dbraw/zinc/18/76/32/168187632.db2.gz IXIALQHUXKETHV-MRVPVSSYSA-N 0 0 197.238 0.723 10 0 ACAERN COC[C@H](C)C(=O)N1CCOCC1 308458440 168187697 /nfs/dbraw/zinc/18/76/97/168187697.db2.gz GQVFDWACJPSUAT-QMMMGPOBSA-N 0 0 187.239 0.128 10 0 ACAERN COC[C@H](C)[N@H+](C)C(C)(C)C(=O)[O-] 42520112 168187979 /nfs/dbraw/zinc/18/79/79/168187979.db2.gz FOVRCTFWMFWISD-ZETCQYMHSA-N 0 0 189.255 0.816 10 0 ACAERN COC[C@H](C)C(=O)N1CC(C)C1 307979876 168187999 /nfs/dbraw/zinc/18/79/99/168187999.db2.gz OAIGIQNGZUORHB-QMMMGPOBSA-N 0 0 171.240 0.747 10 0 ACAERN COC[C@H](C)C(=O)N1CCC1 307688751 168188096 /nfs/dbraw/zinc/18/80/96/168188096.db2.gz MGKAHJQZYVDLAT-ZETCQYMHSA-N 0 0 157.213 0.501 10 0 ACAERN COC[C@H](C)N1CCC(=O)[C@@H](C)C1 49693481 168188157 /nfs/dbraw/zinc/18/81/57/168188157.db2.gz AKHPZMOTARKKAP-IUCAKERBSA-N 0 0 185.267 0.932 10 0 ACAERN COC[C@H](C)CN1C(=O)C=CC1=O 45708510 168188266 /nfs/dbraw/zinc/18/82/66/168188266.db2.gz ZHXZCGPOYAKTMV-SSDOTTSWSA-N 0 0 183.207 0.194 10 0 ACAERN COC[C@H](C)N1CCC(=O)C1 37239880 168188271 /nfs/dbraw/zinc/18/82/71/168188271.db2.gz QZALTAGQLGWRRS-ZETCQYMHSA-N 0 0 157.213 0.296 10 0 ACAERN COC[C@H](C)N(C)c1ncc(N)cn1 42517396 168188279 /nfs/dbraw/zinc/18/82/79/168188279.db2.gz YGGOQXSUDNQWTA-ZETCQYMHSA-N 0 0 196.254 0.530 10 0 ACAERN COC[C@H](C)CNCC(=O)OC 45696638 168188377 /nfs/dbraw/zinc/18/83/77/168188377.db2.gz ZNJKEBBUCDIOGR-SSDOTTSWSA-N 0 0 175.228 0.032 10 0 ACAERN COC[C@H](C)N(C)C(N)=O 42350393 168188403 /nfs/dbraw/zinc/18/84/03/168188403.db2.gz KEDMYXPSHPFSPB-YFKPBYRVSA-N 0 0 146.190 0.032 10 0 ACAERN COC[C@H](C)C[NH2+]CCCC(=O)[O-] 45696077 168188418 /nfs/dbraw/zinc/18/84/18/168188418.db2.gz RMFZLYXTGIMZQD-MRVPVSSYSA-N 0 0 189.255 0.723 10 0 ACAERN COC[C@H](C)C(=O)N1CCCCO1 335578980 168188544 /nfs/dbraw/zinc/18/85/44/168188544.db2.gz JGVOOCUATZYLGN-QMMMGPOBSA-N 0 0 187.239 0.823 10 0 ACAERN COC[C@H](C)CN1CCC(=O)C1 45706548 168188622 /nfs/dbraw/zinc/18/86/22/168188622.db2.gz KTBZCGMIYVFRGT-MRVPVSSYSA-N 0 0 171.240 0.544 10 0 ACAERN COC[C@H](C)N1C(=O)C=C(C)C1=O 36962519 168188661 /nfs/dbraw/zinc/18/86/61/168188661.db2.gz ADGASEWYIBURSS-ZETCQYMHSA-N 0 0 183.207 0.336 10 0 ACAERN COC[C@H](C)N(C)[C@@H](C)C(=O)OC 43628967 168188822 /nfs/dbraw/zinc/18/88/22/168188822.db2.gz GXZFGLJIIFCZKM-YUMQZZPRSA-N 0 0 189.255 0.515 10 0 ACAERN COC[C@H](C)C(=O)N1CCCOC1 335578974 168188848 /nfs/dbraw/zinc/18/88/48/168188848.db2.gz GEIINUKCFCQSGG-QMMMGPOBSA-N 0 0 187.239 0.475 10 0 ACAERN COC[C@H](C)Nc1ncc(N)cn1 40455271 168189112 /nfs/dbraw/zinc/18/91/12/168189112.db2.gz VXYHEEKYQSSUEH-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN COC[C@H](N)C(=O)c1ccccc1 39134954 168189149 /nfs/dbraw/zinc/18/91/49/168189149.db2.gz SFUOARWEAVQJBX-VIFPVBQESA-N 0 0 179.219 0.843 10 0 ACAERN COC[C@H](C)OCCO 34139961 168189282 /nfs/dbraw/zinc/18/92/82/168189282.db2.gz FGINLTHWQMNXLO-LURJTMIESA-N 0 0 134.175 0.030 10 0 ACAERN COC[C@H](C)Nc1cnn(C)c1 53172953 168189336 /nfs/dbraw/zinc/18/93/36/168189336.db2.gz PVNLGULDLVONCM-ZETCQYMHSA-N 0 0 169.228 0.867 10 0 ACAERN COC[C@H](C)n1ncc(C)c1N 53197641 168189340 /nfs/dbraw/zinc/18/93/40/168189340.db2.gz ZMZVOWRLWIEGDE-ZETCQYMHSA-N 0 0 169.228 0.981 10 0 ACAERN COC[C@H](C)O[C@H](C)CO 2002578 168189578 /nfs/dbraw/zinc/18/95/78/168189578.db2.gz OOELPXADJSCXDE-RQJHMYQMSA-N 0 0 148.202 0.419 10 0 in-vitro ACAERN COC[C@H](C)NOC 83099473 168189863 /nfs/dbraw/zinc/18/98/63/168189863.db2.gz UTNVFXAVILOJNV-YFKPBYRVSA-N 0 0 119.164 0.172 10 0 ACAERN COC[C@H](C)Nc1ccncn1 40862920 168189893 /nfs/dbraw/zinc/18/98/93/168189893.db2.gz ABRABDIIJOHMNB-ZETCQYMHSA-N 0 0 167.212 0.923 10 0 ACAERN COC[C@H](C)n1occc1=O 306170054 168189904 /nfs/dbraw/zinc/18/99/04/168189904.db2.gz AJOSPOUGLLANBB-LURJTMIESA-N 0 0 157.169 0.649 10 0 ACAERN COC[C@H](C)Nc1ccc(=O)n(C)c1 53196038 168189907 /nfs/dbraw/zinc/18/99/07/168189907.db2.gz SLULHTNEOIUUQW-QMMMGPOBSA-N 0 0 196.250 0.832 10 0 ACAERN COC[C@H](C)Nc1c(N)c(C)nn1C 36749041 168189916 /nfs/dbraw/zinc/18/99/16/168189916.db2.gz BVNFQIBVPVWKIT-LURJTMIESA-N 0 0 198.270 0.758 10 0 ACAERN COC[C@H](C)n1nccc1N 53197637 168189927 /nfs/dbraw/zinc/18/99/27/168189927.db2.gz KNBUDKDSLDPGTJ-LURJTMIESA-N 0 0 155.201 0.673 10 0 ACAERN COC[C@H](C)Nc1cn[nH]c1 53172957 168190058 /nfs/dbraw/zinc/19/00/58/168190058.db2.gz ASSSLULRILFPSQ-LURJTMIESA-N 0 0 155.201 0.857 10 0 ACAERN COC[C@H](C)NCC(=O)OC(C)C 43446113 168190087 /nfs/dbraw/zinc/19/00/87/168190087.db2.gz DHCHQKYYNAWSHD-QMMMGPOBSA-N 0 0 189.255 0.563 10 0 ACAERN COC[C@H](C)Nc1cccnn1 52815861 168190171 /nfs/dbraw/zinc/19/01/71/168190171.db2.gz SQBFZTNPIKKJML-ZETCQYMHSA-N 0 0 167.212 0.923 10 0 ACAERN COC[C@H](C)n1nc(C)cc1N 53197643 168190231 /nfs/dbraw/zinc/19/02/31/168190231.db2.gz RJFNRMXOJVKWAB-ZETCQYMHSA-N 0 0 169.228 0.981 10 0 ACAERN COC[C@H](C)O[C@@H](C)CO 2002577 168190413 /nfs/dbraw/zinc/19/04/13/168190413.db2.gz OOELPXADJSCXDE-BQBZGAKWSA-N 0 0 148.202 0.419 10 0 in-vitro ACAERN COC[C@H]1CCN1C(=O)[C@H]1CCOC1 336423509 168190648 /nfs/dbraw/zinc/19/06/48/168190648.db2.gz RDKYLZSTWXVSND-DTWKUNHWSA-N 0 0 199.250 0.270 10 0 ACAERN COC[C@H](OC)[C@@H](COC)OC 44082556 168190671 /nfs/dbraw/zinc/19/06/71/168190671.db2.gz UOTINMFZLVZNEW-OCAPTIKFSA-N 0 0 178.228 0.309 10 0 ACAERN COC[C@H](O)CN(C)c1ccccn1 42516687 168190705 /nfs/dbraw/zinc/19/07/05/168190705.db2.gz IZAKYLRUDTWNSO-SECBINFHSA-N 0 0 196.250 0.525 10 0 ACAERN COC[C@H](O)CCc1cnn(C)c1 51696987 168190785 /nfs/dbraw/zinc/19/07/85/168190785.db2.gz XAXDNBJDIGJGBA-SECBINFHSA-N 0 0 184.239 0.360 10 0 ACAERN COC[C@H](O)COc1cccc(N)c1 34925846 168190791 /nfs/dbraw/zinc/19/07/91/168190791.db2.gz CHFYBPGZZPNNPZ-VIFPVBQESA-N 0 0 197.234 0.655 10 0 ACAERN COC[C@H]1CCN1C(=O)c1cn[nH]c1 335799892 168190800 /nfs/dbraw/zinc/19/08/00/168190800.db2.gz KLYJGJWMFCEYER-MRVPVSSYSA-N 0 0 195.222 0.271 10 0 ACAERN COC[C@H](O)CC(F)(F)F 82718608 168190807 /nfs/dbraw/zinc/19/08/07/168190807.db2.gz ZGJYMALXXDKIQN-SCSAIBSYSA-N 0 0 158.119 0.946 10 0 ACAERN COC[C@H]1CCN1C(=O)N(C)C 335623974 168190815 /nfs/dbraw/zinc/19/08/15/168190815.db2.gz YAZIJUDYPJUZNI-SSDOTTSWSA-N 0 0 172.228 0.389 10 0 ACAERN COC[C@H](OC)[C@H](COC)OC 44082562 168190816 /nfs/dbraw/zinc/19/08/16/168190816.db2.gz UOTINMFZLVZNEW-YUMQZZPRSA-N 0 0 178.228 0.309 10 0 ACAERN COC[C@H]1CCN1C(=O)c1cc[nH]c1 334401180 168190856 /nfs/dbraw/zinc/19/08/56/168190856.db2.gz GKHBBBVRGCYPSI-SECBINFHSA-N 0 0 194.234 0.876 10 0 ACAERN COC[C@H]1CCN1C(=O)C(C)C 334182892 168190921 /nfs/dbraw/zinc/19/09/21/168190921.db2.gz FNVBYVCWIMLZEL-MRVPVSSYSA-N 0 0 171.240 0.890 10 0 ACAERN COC[C@H](N)c1nccs1 45206243 168190936 /nfs/dbraw/zinc/19/09/36/168190936.db2.gz FWKSMEROBSHMJE-YFKPBYRVSA-N 0 0 158.226 0.789 10 0 ACAERN COC[C@H]1CCN1C(=O)C1(C)COC1 336278828 168190979 /nfs/dbraw/zinc/19/09/79/168190979.db2.gz FYOLTSNYKSFINX-MRVPVSSYSA-N 0 0 199.250 0.270 10 0 ACAERN COC[C@H]1CCCN1S(C)(=O)=O 82352768 168191043 /nfs/dbraw/zinc/19/10/43/168191043.db2.gz FWFMNBWFQYTHLA-SSDOTTSWSA-N 0 0 193.268 0.057 10 0 ACAERN COC[C@H](O)CN(C)CC(F)F 50117789 168191055 /nfs/dbraw/zinc/19/10/55/168191055.db2.gz WTJDDTSWDCJQQD-ZCFIWIBFSA-N 0 0 183.198 0.191 10 0 ACAERN COC[C@H]1CCN1C(=O)[C@@H]1CCOC1 336423512 168191080 /nfs/dbraw/zinc/19/10/80/168191080.db2.gz RDKYLZSTWXVSND-RKDXNWHRSA-N 0 0 199.250 0.270 10 0 ACAERN COC[C@H]1CCN1C(=O)NC1CC1 335622480 168191323 /nfs/dbraw/zinc/19/13/23/168191323.db2.gz YOPNPDQSARTNPP-MRVPVSSYSA-N 0 0 184.239 0.579 10 0 ACAERN COC[C@H]1CCN1C(=O)c1ccc[nH]1 336595811 168191469 /nfs/dbraw/zinc/19/14/69/168191469.db2.gz AKHNBAGDLOSSAN-MRVPVSSYSA-N 0 0 194.234 0.876 10 0 ACAERN COC[C@H]1CCN1C(=O)C1CC1 334936038 168191546 /nfs/dbraw/zinc/19/15/46/168191546.db2.gz ALYYYXCMRIQJLU-MRVPVSSYSA-N 0 0 169.224 0.644 10 0 ACAERN COC[C@H](O)c1ccc(N)cc1 51324877 168191548 /nfs/dbraw/zinc/19/15/48/168191548.db2.gz RILHONHYPVPTEV-VIFPVBQESA-N 0 0 167.208 0.949 10 0 ACAERN COC[C@H]1CCN1C(=O)c1cc[nH]n1 335969508 168191550 /nfs/dbraw/zinc/19/15/50/168191550.db2.gz YDNQOHNQTNFXRN-SSDOTTSWSA-N 0 0 195.222 0.271 10 0 ACAERN COC[C@H](O)CN(C)C(=O)C(C)C 42484009 168191620 /nfs/dbraw/zinc/19/16/20/168191620.db2.gz WXLQKJOSEUEVHE-MRVPVSSYSA-N 0 0 189.255 0.108 10 0 ACAERN COC[C@H](O)c1cccnc1 49672196 168191622 /nfs/dbraw/zinc/19/16/22/168191622.db2.gz AOEBRIMNAXWOKC-QMMMGPOBSA-N 0 0 153.181 0.761 10 0 ACAERN COC[C@H](N)c1nnc(C)o1 83339655 168191636 /nfs/dbraw/zinc/19/16/36/168191636.db2.gz SVUGRGYWCKUFFE-YFKPBYRVSA-N 0 0 157.173 0.024 10 0 ACAERN COC[C@H]1CCN1C(=O)C1(O)CCC1 335558572 168191685 /nfs/dbraw/zinc/19/16/85/168191685.db2.gz LNAJLKLZFPDUQS-MRVPVSSYSA-N 0 0 199.250 0.149 10 0 ACAERN COC[C@H]1CCN1C(=O)NC(C)C 308418620 168191706 /nfs/dbraw/zinc/19/17/06/168191706.db2.gz ROYOKRHEHWIYIM-MRVPVSSYSA-N 0 0 186.255 0.825 10 0 ACAERN COC[C@H]1CCN1C(=O)C1=CCC1 336278821 168191719 /nfs/dbraw/zinc/19/17/19/168191719.db2.gz FPVJNOBLGJCWOS-SECBINFHSA-N 0 0 181.235 0.954 10 0 ACAERN COC[C@H](O)C1(O)CCCC1 45809797 168191754 /nfs/dbraw/zinc/19/17/54/168191754.db2.gz XEKJGFNVZIFWSA-ZETCQYMHSA-N 0 0 160.213 0.299 10 0 ACAERN COC[C@H]1CCN1C(=O)NC1CCC1 334559698 168191772 /nfs/dbraw/zinc/19/17/72/168191772.db2.gz LTLJXPNOHZFVOI-SECBINFHSA-N 0 0 198.266 0.969 10 0 ACAERN COC[C@H](O)c1cncc(F)c1 49672212 168191848 /nfs/dbraw/zinc/19/18/48/168191848.db2.gz NIVCEJLDHZLWKE-QMMMGPOBSA-N 0 0 171.171 0.901 10 0 ACAERN COC[C@H]1CCN1C(=O)[C@H]1CCCO1 334945208 168191853 /nfs/dbraw/zinc/19/18/53/168191853.db2.gz OOTLGXZMZDTFGB-RKDXNWHRSA-N 0 0 199.250 0.413 10 0 ACAERN COC[C@H]1CCN1C(=O)[C@@H]1CCCO1 334258220 168191931 /nfs/dbraw/zinc/19/19/31/168191931.db2.gz OOTLGXZMZDTFGB-BDAKNGLRSA-N 0 0 199.250 0.413 10 0 ACAERN COC[C@H]1CCN1C(=O)C1CC(=O)C1 336549490 168191993 /nfs/dbraw/zinc/19/19/93/168191993.db2.gz HLKFCZPFOQXKCN-MRVPVSSYSA-N 0 0 197.234 0.213 10 0 ACAERN COC[C@H](O)c1ccccc1N 51327432 168192021 /nfs/dbraw/zinc/19/20/21/168192021.db2.gz ODLCTQDMENDBFD-VIFPVBQESA-N 0 0 167.208 0.949 10 0 ACAERN COC[C@H](O)COc1ccccc1N 34925848 168192022 /nfs/dbraw/zinc/19/20/22/168192022.db2.gz KKAJRFBMDOSBMW-QMMMGPOBSA-N 0 0 197.234 0.655 10 0 ACAERN COC[C@H](O)COC(C)C 1641471 168192071 /nfs/dbraw/zinc/19/20/71/168192071.db2.gz OSPAIDSTZHWQPG-ZETCQYMHSA-N 0 0 148.202 0.419 10 0 ACAERN COC[C@](C)(C(=O)[O-])[NH+]1CCCC1 53195679 168192207 /nfs/dbraw/zinc/19/22/07/168192207.db2.gz GAKTWUFZPJBAFX-SECBINFHSA-N 0 0 187.239 0.572 10 0 ACAERN COC[C@](C)([NH2+]C1CC1)C(=O)[O-] 45506729 168192271 /nfs/dbraw/zinc/19/22/71/168192271.db2.gz MLXNJLAVTLANJK-QMMMGPOBSA-N 0 0 173.212 0.228 10 0 ACAERN COC[C@](C)(O)c1cccnc1 53173304 168192326 /nfs/dbraw/zinc/19/23/26/168192326.db2.gz ZETCTSAIAYHKTB-VIFPVBQESA-N 0 0 167.208 0.936 10 0 ACAERN COC[C@](C)(N)c1noc(C2CC2)n1 53199830 168192415 /nfs/dbraw/zinc/19/24/15/168192415.db2.gz YGWNDPMRKKFPMM-VIFPVBQESA-N 0 0 197.238 0.767 10 0 ACAERN COCc1[nH]c(=S)[nH]c(=O)c1C 15924310 168192418 /nfs/dbraw/zinc/19/24/18/168192418.db2.gz VWNZHDZOAYUAHK-UHFFFAOYSA-N 0 0 186.236 0.887 10 0 ACAERN COC[C@]1(O)CCCCC1=O 104842754 168192495 /nfs/dbraw/zinc/19/24/95/168192495.db2.gz HHQNMULHDHHXLX-MRVPVSSYSA-N 0 0 158.197 0.507 10 0 ACAERN COC[C@](C)([NH2+]C(C)C)C(=O)[O-] 45506719 168192558 /nfs/dbraw/zinc/19/25/58/168192558.db2.gz KTYLUXQCKYCELV-QMMMGPOBSA-N 0 0 175.228 0.474 10 0 ACAERN COC[C@](C)(NC(C)C)C(=O)OC 45506647 168192746 /nfs/dbraw/zinc/19/27/46/168192746.db2.gz ASNYMNUGZHEKOU-VIFPVBQESA-N 0 0 189.255 0.563 10 0 ACAERN COCc1c(C=O)noc1C 16943884 168192779 /nfs/dbraw/zinc/19/27/79/168192779.db2.gz LXPWIMXSKSSRED-UHFFFAOYSA-N 0 0 155.153 0.942 10 0 ACAERN COC[C@H]1CS1 5701209 168192781 /nfs/dbraw/zinc/19/27/81/168192781.db2.gz SVUNGRWSYPGFNP-BYPYZUCNSA-N 0 0 104.174 0.748 10 0 ACAERN COC[C@H]1CN1C(=O)OC 39087563 168192785 /nfs/dbraw/zinc/19/27/85/168192785.db2.gz NRWLKICNVQXPDC-FOUAAFFMSA-N 0 0 145.158 0.083 10 0 ACAERN COC[Si](C)(C)c1ccc(=O)[nH]c1 216010396 168192819 /nfs/dbraw/zinc/19/28/19/168192819.db2.gz GEVGMOXRGLTWSZ-UHFFFAOYSA-N 0 0 197.310 0.476 10 0 ACAERN COC[C@H]1NC(=O)N(C2CCC2)C1=O 127960977 168192960 /nfs/dbraw/zinc/19/29/60/168192960.db2.gz LAGNWIZORYXKAA-SSDOTTSWSA-N 0 0 198.222 0.106 10 0 ACAERN COC[C@H]1CN(n2cccc2)C(=O)O1 3966197 168193020 /nfs/dbraw/zinc/19/30/20/168193020.db2.gz RWCYHUWSHCXNRR-MRVPVSSYSA-N 0 0 196.206 0.591 10 0 in-vivo ACAERN COC[C@](C)(O)C1CC1 84375013 168193164 /nfs/dbraw/zinc/19/31/64/168193164.db2.gz VSFDSMFYWHGUBR-ZETCQYMHSA-N 0 0 130.187 0.794 10 0 ACAERN COC[C@](C)(O)c1ccccn1 95725500 168193212 /nfs/dbraw/zinc/19/32/12/168193212.db2.gz GKGOZJQVYFBDKK-VIFPVBQESA-N 0 0 167.208 0.936 10 0 ACAERN COCc1cc(=O)c(OC)c[nH]1 38321624 168193347 /nfs/dbraw/zinc/19/33/47/168193347.db2.gz VSGGMDMEPIEGMP-UHFFFAOYSA-N 0 0 169.180 0.530 10 0 ACAERN COC[C@H]1C[C@H]2CCC[C@H]2N1N 142324554 168193401 /nfs/dbraw/zinc/19/34/01/168193401.db2.gz CINPNPBKZVUZEH-IWSPIJDZSA-N 0 0 170.256 0.750 10 0 ACAERN COCc1c[nH]c2c(=O)[nH]cnc12 45814726 168193406 /nfs/dbraw/zinc/19/34/06/168193406.db2.gz ZMLLDNLHHDJBOV-UHFFFAOYSA-N 0 0 179.179 0.398 10 0 ACAERN COC[C@](C)(N)c1noc(C)n1 53199816 168193490 /nfs/dbraw/zinc/19/34/90/168193490.db2.gz NYCZKDXHJVHVSW-ZETCQYMHSA-N 0 0 171.200 0.198 10 0 ACAERN COCc1cc(=O)c(O)co1 27188333 168193521 /nfs/dbraw/zinc/19/35/21/168193521.db2.gz LTCGBZPUCMZJRJ-UHFFFAOYSA-N 0 0 156.137 0.492 10 0 ACAERN COCc1cc(=O)[nH]c2nn(C)cc12 1026182 168193566 /nfs/dbraw/zinc/19/35/66/168193566.db2.gz SFFDDSTWNRILFJ-UHFFFAOYSA-N 0 0 193.206 0.408 10 0 ACAERN COC[C@](C)(C(=O)[O-])[NH+](C)C 53195906 168193586 /nfs/dbraw/zinc/19/35/86/168193586.db2.gz PEEIQGPJLPVDNC-SSDOTTSWSA-N 0 0 161.201 0.038 10 0 ACAERN COC[C@](C)(O)c1ccncc1 95725502 168193630 /nfs/dbraw/zinc/19/36/30/168193630.db2.gz QRUAZPTYLWIOBW-VIFPVBQESA-N 0 0 167.208 0.936 10 0 ACAERN COCc1c(N)c(=O)n(C(C)C)n1C 51698794 168193726 /nfs/dbraw/zinc/19/37/26/168193726.db2.gz RTQNUDCXAFILQA-UHFFFAOYSA-N 0 0 199.254 0.496 10 0 ACAERN COC[C@](C)(NC1CC1)C(=O)OC 45506664 168193737 /nfs/dbraw/zinc/19/37/37/168193737.db2.gz KXKJPVBSSYFNKT-VIFPVBQESA-N 0 0 187.239 0.317 10 0 ACAERN COCc1[nH]nc(C)c1C[NH3+] 82632070 168193758 /nfs/dbraw/zinc/19/37/58/168193758.db2.gz LPWJWHIDBKKSDD-UHFFFAOYSA-N 0 0 155.201 0.323 10 0 ACAERN COCc1cc(N)nnc1C 54931021 168194107 /nfs/dbraw/zinc/19/41/07/168194107.db2.gz REZBKPDASYSSAL-UHFFFAOYSA-N 0 0 153.185 0.514 10 0 ACAERN COCc1ccc(N)c(N)c1 95930840 168194111 /nfs/dbraw/zinc/19/41/11/168194111.db2.gz GHZJXHZYWCNUKC-UHFFFAOYSA-N 0 0 152.197 0.997 10 0 ACAERN COCc1cc(=S)[nH]cn1 45956081 168194235 /nfs/dbraw/zinc/19/42/35/168194235.db2.gz JKEBJVVOQGAJMY-UHFFFAOYSA-N 0 0 156.210 0.912 10 0 ACAERN COCc1csc(NC(N)=O)n1 307200464 168194261 /nfs/dbraw/zinc/19/42/61/168194261.db2.gz DFMFGUDBIWPQPJ-UHFFFAOYSA-N 0 0 187.224 0.780 10 0 ACAERN COCc1cc2ncc(N)cn2n1 71467835 168194285 /nfs/dbraw/zinc/19/42/85/168194285.db2.gz FJDFFPDYHFEWNL-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN COCc1cc(OC)nc(N)n1 59380899 168194300 /nfs/dbraw/zinc/19/43/00/168194300.db2.gz UKCKSEHMFZFKGA-UHFFFAOYSA-N 0 0 169.184 0.214 10 0 ACAERN COCc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 6385470 168194320 /nfs/dbraw/zinc/19/43/20/168194320.db2.gz KFFBMZVKAKGGKV-SECBINFHSA-N 0 0 195.218 0.917 10 0 ACAERN COCc1ccc(C=O)n1C 39062469 168194372 /nfs/dbraw/zinc/19/43/72/168194372.db2.gz OZBLTEOJDQVOFJ-UHFFFAOYSA-N 0 0 153.181 0.984 10 0 ACAERN COCc1ccc(C(N)=O)cc1N 37274222 168194396 /nfs/dbraw/zinc/19/43/96/168194396.db2.gz TWQCPRSNPBOTDF-UHFFFAOYSA-N 0 0 180.207 0.514 10 0 ACAERN COCc1cc([C@@H](C)O)on1 39340932 168194411 /nfs/dbraw/zinc/19/44/11/168194411.db2.gz QKYGUBNPFHSCNK-RXMQYKEDSA-N 0 0 157.169 0.874 10 0 ACAERN COCc1ccnc(N(C)C)n1 27192749 168194445 /nfs/dbraw/zinc/19/44/45/168194445.db2.gz POPLVTRCJSZRCY-UHFFFAOYSA-N 0 0 167.212 0.689 10 0 ACAERN COCc1cn2cccnc2n1 39081838 168194696 /nfs/dbraw/zinc/19/46/96/168194696.db2.gz FHFRZAZBLVBCQS-UHFFFAOYSA-N 0 0 163.180 0.876 10 0 ACAERN COCc1cncn1C 39077485 168194708 /nfs/dbraw/zinc/19/47/08/168194708.db2.gz WOQWODJMCIDNEM-UHFFFAOYSA-N 0 0 126.159 0.567 10 0 ACAERN COCc1cccc2c1NC(=O)C2=O 49503933 168194852 /nfs/dbraw/zinc/19/48/52/168194852.db2.gz GHTQJYVHMYLSOL-UHFFFAOYSA-N 0 0 191.186 0.968 10 0 ACAERN COCc1ccnc(C)n1 39052750 168194924 /nfs/dbraw/zinc/19/49/24/168194924.db2.gz BGYRCOYMVWYISR-UHFFFAOYSA-N 0 0 138.170 0.931 10 0 ACAERN COCc1ccc([C@H]([NH3+])C(=O)[O-])cc1 1567267 168194974 /nfs/dbraw/zinc/19/49/74/168194974.db2.gz KFFBMZVKAKGGKV-VIFPVBQESA-N 0 0 195.218 0.917 10 0 ACAERN COCc1cn2c(n1)CNCC2 89211620 168195031 /nfs/dbraw/zinc/19/50/31/168195031.db2.gz UBFDZMKHGNDAJY-UHFFFAOYSA-N 0 0 167.212 0.133 10 0 ACAERN COCc1ccc(C(N)=O)o1 306947648 168195036 /nfs/dbraw/zinc/19/50/36/168195036.db2.gz QJMYDTOZAQUDOY-UHFFFAOYSA-N 0 0 155.153 0.525 10 0 ACAERN COCc1cc(=O)[nH]c(NC(C)=O)n1 18129512 168195037 /nfs/dbraw/zinc/19/50/37/168195037.db2.gz ZTGROZZLTCYYFQ-UHFFFAOYSA-N 0 0 197.194 0.287 10 0 ACAERN COCc1ccn2ccnc2n1 39081875 168195042 /nfs/dbraw/zinc/19/50/42/168195042.db2.gz VIKOAEDIHIJUFK-UHFFFAOYSA-N 0 0 163.180 0.876 10 0 ACAERN COCc1cc([C@H](C)O)on1 39340931 168195044 /nfs/dbraw/zinc/19/50/44/168195044.db2.gz QKYGUBNPFHSCNK-YFKPBYRVSA-N 0 0 157.169 0.874 10 0 ACAERN COCc1cccc2c1NC(=O)[C@H]2O 49511605 168195058 /nfs/dbraw/zinc/19/50/58/168195058.db2.gz QUGCSKKBDVCBTB-VIFPVBQESA-N 0 0 193.202 0.819 10 0 ACAERN COCc1cccc(NCC(N)=O)c1 49507953 168195063 /nfs/dbraw/zinc/19/50/63/168195063.db2.gz WBVGUDGHSDPUGN-UHFFFAOYSA-N 0 0 194.234 0.730 10 0 ACAERN COCc1cc(=O)[nH][nH]1 335575 168195073 /nfs/dbraw/zinc/19/50/73/168195073.db2.gz CJIPHLPKQMKKIT-UHFFFAOYSA-N 0 0 128.131 0.262 10 0 ACAERN COCc1ccc(CO)o1 15219965 168195102 /nfs/dbraw/zinc/19/51/02/168195102.db2.gz JOFDQONITRMYMX-UHFFFAOYSA-N 0 0 142.154 0.918 10 0 ACAERN COCc1cnc(N)nc1 39053739 168195134 /nfs/dbraw/zinc/19/51/34/168195134.db2.gz XINMOSGSLIXVJW-UHFFFAOYSA-N 0 0 139.158 0.205 10 0 ACAERN COCc1cnc(SC)nc1N 26440871 168195237 /nfs/dbraw/zinc/19/52/37/168195237.db2.gz ZQOGUFHMLOLFOG-UHFFFAOYSA-N 0 0 185.252 0.927 10 0 ACAERN COCc1cc(N)nc(N(C)C)n1 51697421 168195253 /nfs/dbraw/zinc/19/52/53/168195253.db2.gz GFHFQZUTNZPFQW-UHFFFAOYSA-N 0 0 182.227 0.271 10 0 ACAERN COCc1cnc(NC(N)=O)s1 306923950 168195394 /nfs/dbraw/zinc/19/53/94/168195394.db2.gz HLWFBIIYVOWAQZ-UHFFFAOYSA-N 0 0 187.224 0.780 10 0 ACAERN COCc1cc(NN)nc(COC)n1 51700640 168195397 /nfs/dbraw/zinc/19/53/97/168195397.db2.gz GKSCJOXUWRUGOL-UHFFFAOYSA-N 0 0 198.226 0.055 10 0 ACAERN COCc1cncc(N)c1 96032548 168195418 /nfs/dbraw/zinc/19/54/18/168195418.db2.gz KOPIVVZXTPOSJQ-UHFFFAOYSA-N 0 0 138.170 0.810 10 0 ACAERN COCc1ccccc1NCC(N)=O 49508541 168195512 /nfs/dbraw/zinc/19/55/12/168195512.db2.gz OXZYNXQIEUJFCF-UHFFFAOYSA-N 0 0 194.234 0.730 10 0 ACAERN COCc1ccc(N)nc1 40785360 168195528 /nfs/dbraw/zinc/19/55/28/168195528.db2.gz AIGCCNFTWORJLK-UHFFFAOYSA-N 0 0 138.170 0.810 10 0 ACAERN COCc1ncc(C(=N)N)s1 82417817 168195797 /nfs/dbraw/zinc/19/57/97/168195797.db2.gz MFKAOWPIINJSMJ-UHFFFAOYSA-N 0 0 171.225 0.574 10 0 ACAERN COCc1nc(N)c2c(n1)CCC2 50844782 168195821 /nfs/dbraw/zinc/19/58/21/168195821.db2.gz TXRDZYOHKLZYEI-UHFFFAOYSA-N 0 0 179.223 0.694 10 0 ACAERN COCc1nc2cc(N)cnc2o1 74329011 168195845 /nfs/dbraw/zinc/19/58/45/168195845.db2.gz CFHIMCSNBJOLDJ-UHFFFAOYSA-N 0 0 179.179 0.951 10 0 ACAERN COCc1nc(N)nc(SC)n1 72417653 168195860 /nfs/dbraw/zinc/19/58/60/168195860.db2.gz FLAFYICNFLOEGS-UHFFFAOYSA-N 0 0 186.240 0.322 10 0 ACAERN COCc1ncccc1O 39051021 168195868 /nfs/dbraw/zinc/19/58/68/168195868.db2.gz YVFYBLLLHYPQOH-UHFFFAOYSA-N 0 0 139.154 0.934 10 0 ACAERN COCc1nccc(C)n1 39052752 168196052 /nfs/dbraw/zinc/19/60/52/168196052.db2.gz JPHVTWMNPLQNFJ-UHFFFAOYSA-N 0 0 138.170 0.931 10 0 ACAERN COCC1N=NC(=O)S1 39140538 168196066 /nfs/dbraw/zinc/19/60/66/168196066.db2.gz ILCYUHVHITXLQY-UHFFFAOYSA-N 0 0 146.171 0.390 10 0 ACAERN COCc1nc(CNC(C)C)no1 51861236 168196093 /nfs/dbraw/zinc/19/60/93/168196093.db2.gz NOTUTOMSQHWHRK-UHFFFAOYSA-N 0 0 185.227 0.714 10 0 ACAERN COCc1n[nH]cc1C=O 82410370 168196107 /nfs/dbraw/zinc/19/61/07/168196107.db2.gz MPWPDARMFGUWMP-UHFFFAOYSA-N 0 0 140.142 0.369 10 0 ACAERN COCc1nc(C)c(C(N)=O)s1 306169211 168196110 /nfs/dbraw/zinc/19/61/10/168196110.db2.gz AGROJOXKMRVART-UHFFFAOYSA-N 0 0 186.236 0.697 10 0 ACAERN COCc1nc(CO)cs1 57904382 168196129 /nfs/dbraw/zinc/19/61/29/168196129.db2.gz SBZYAJYGRUMSRF-UHFFFAOYSA-N 0 0 159.210 0.782 10 0 ACAERN COCc1[nH]nc(N)c1C 26511548 168196198 /nfs/dbraw/zinc/19/61/98/168196198.db2.gz FWDQTMGSZXBYKP-UHFFFAOYSA-N 0 0 141.174 0.447 10 0 ACAERN COCc1nc(C(C)=O)c[nH]1 34069038 168196229 /nfs/dbraw/zinc/19/62/29/168196229.db2.gz CMANKEARZXIIGT-UHFFFAOYSA-N 0 0 154.169 0.759 10 0 ACAERN COCc1nc2nccnc2c(=O)[nH]1 12984 168196231 /nfs/dbraw/zinc/19/62/31/168196231.db2.gz MTSOKXKXDWKITL-UHFFFAOYSA-N 0 0 192.178 0.272 10 0 ACAERN COCc1nnc(CNC(C)C)o1 50616004 168196246 /nfs/dbraw/zinc/19/62/46/168196246.db2.gz WWMHBVOZEHWHDT-UHFFFAOYSA-N 0 0 185.227 0.714 10 0 ACAERN COCc1nn2cccnc2c1CO 71470857 168196370 /nfs/dbraw/zinc/19/63/70/168196370.db2.gz ODZMMRUIYGGEQX-UHFFFAOYSA-N 0 0 193.206 0.368 10 0 ACAERN COCc1nc(C(=O)OC)c[nH]1 39058814 168196376 /nfs/dbraw/zinc/19/63/76/168196376.db2.gz PLCDAVKHGISMKL-UHFFFAOYSA-N 0 0 170.168 0.343 10 0 ACAERN COCc1nccc(C=O)n1 26505910 168196427 /nfs/dbraw/zinc/19/64/27/168196427.db2.gz JABCICZXIMBREZ-UHFFFAOYSA-N 0 0 152.153 0.436 10 0 ACAERN COCc1ncc2cnccn12 13281732 168196510 /nfs/dbraw/zinc/19/65/10/168196510.db2.gz HTOWRVLZGNDSJJ-UHFFFAOYSA-N 0 0 163.180 0.876 10 0 ACAERN COCc1nnc(C2CC2)[nH]1 41057569 168196521 /nfs/dbraw/zinc/19/65/21/168196521.db2.gz FQYYUVXLFGXNDO-UHFFFAOYSA-N 0 0 153.185 0.829 10 0 ACAERN COCc1nc(CNC2CC2)no1 51861362 168196530 /nfs/dbraw/zinc/19/65/30/168196530.db2.gz JNHBDXWLEROBPN-UHFFFAOYSA-N 0 0 183.211 0.468 10 0 ACAERN COCc1nc(N)nc(C)c1OC 75576248 168196583 /nfs/dbraw/zinc/19/65/83/168196583.db2.gz NWJJCMMXIMCVIC-UHFFFAOYSA-N 0 0 183.211 0.522 10 0 ACAERN COCc1nc(C)c(OC)nc1N 39114425 168196620 /nfs/dbraw/zinc/19/66/20/168196620.db2.gz YVJMXVAGRMSWAW-UHFFFAOYSA-N 0 0 183.211 0.522 10 0 ACAERN COCc1nn2cc(N)nc2s1 77254541 168196622 /nfs/dbraw/zinc/19/66/22/168196622.db2.gz YBJKNPNUPHARDO-UHFFFAOYSA-N 0 0 184.224 0.519 10 0 ACAERN COCc1nc(C)c(C)c(=O)[nH]1 49672149 168196632 /nfs/dbraw/zinc/19/66/32/168196632.db2.gz LIHYINKESKYCCM-UHFFFAOYSA-N 0 0 168.196 0.533 10 0 ACAERN COCc1nc2c(c(=O)[nH]1)CCCC2 49672152 168196658 /nfs/dbraw/zinc/19/66/58/168196658.db2.gz KBNVPHATFJBKPV-UHFFFAOYSA-N 0 0 194.234 0.795 10 0 ACAERN COCc1ncc(C(N)=S)s1 82417816 168196837 /nfs/dbraw/zinc/19/68/37/168196837.db2.gz OVGDFZMYUJKFQD-UHFFFAOYSA-N 0 0 188.277 0.924 10 0 ACAERN COCc1ncc(C(C)=O)n1C 39074307 168196849 /nfs/dbraw/zinc/19/68/49/168196849.db2.gz AKURRXUIOCOCAU-UHFFFAOYSA-N 0 0 168.196 0.769 10 0 ACAERN COCc1nc(N)ns1 70839593 168196874 /nfs/dbraw/zinc/19/68/74/168196874.db2.gz ZXOUTTLBMAPAEO-UHFFFAOYSA-N 0 0 145.187 0.267 10 0 ACAERN COCc1ncc(C=O)o1 82410134 168196909 /nfs/dbraw/zinc/19/69/09/168196909.db2.gz PMKKNQAOSJSQAC-UHFFFAOYSA-N 0 0 141.126 0.634 10 0 ACAERN COCc1nc2c(c(NN)n1)CCC2 51152178 168197055 /nfs/dbraw/zinc/19/70/55/168197055.db2.gz FVOPBJNOAUXCKP-UHFFFAOYSA-N 0 0 194.238 0.397 10 0 ACAERN COCc1nn(C)c(Cl)c1CO 51699477 168197062 /nfs/dbraw/zinc/19/70/62/168197062.db2.gz QQFBFGBISMVKIZ-UHFFFAOYSA-N 0 0 190.630 0.712 10 0 ACAERN COCc1nc(C=O)no1 16944199 168197093 /nfs/dbraw/zinc/19/70/93/168197093.db2.gz BCVFACQUAXZCPE-UHFFFAOYSA-N 0 0 142.114 0.029 10 0 ACAERN COCc1nc(-c2cnccn2)n[nH]1 40175809 168197110 /nfs/dbraw/zinc/19/71/10/168197110.db2.gz GBKOMWRGOSDCGD-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN COCc1nc2cc(N)cnc2[nH]1 74330386 168197221 /nfs/dbraw/zinc/19/72/21/168197221.db2.gz XBWCLIPAYCSRNI-UHFFFAOYSA-N 0 0 178.195 0.687 10 0 ACAERN COCc1[nH]cnc1C 39214183 168197292 /nfs/dbraw/zinc/19/72/92/168197292.db2.gz ZOHLKTFCEUOOOQ-UHFFFAOYSA-N 0 0 126.159 0.865 10 0 ACAERN COCc1nc2c(c(=O)[nH]1)CCC2 49672151 168197311 /nfs/dbraw/zinc/19/73/11/168197311.db2.gz WKPUIHMEDWGOEH-UHFFFAOYSA-N 0 0 180.207 0.405 10 0 ACAERN COCc1nc(C=O)c(C)[nH]1 75540851 168197350 /nfs/dbraw/zinc/19/73/50/168197350.db2.gz NOLXIRWJYGEEJT-UHFFFAOYSA-N 0 0 154.169 0.677 10 0 ACAERN COCc1nc2ncc(N)cc2o1 74327892 168197364 /nfs/dbraw/zinc/19/73/64/168197364.db2.gz QERGRQVBIWRFHH-UHFFFAOYSA-N 0 0 179.179 0.951 10 0 ACAERN COCc1nn2cccnc2c1C=O 71470701 168197383 /nfs/dbraw/zinc/19/73/83/168197383.db2.gz CNXCPAFZPOYCNU-UHFFFAOYSA-N 0 0 191.190 0.688 10 0 ACAERN COCc1nc(C)c(C)c(N)n1 50847438 168197391 /nfs/dbraw/zinc/19/73/91/168197391.db2.gz KDGYCECXYTUCAL-UHFFFAOYSA-N 0 0 167.212 0.822 10 0 ACAERN COCc1ncc(C)c(=O)[nH]1 205296464 168197395 /nfs/dbraw/zinc/19/73/95/168197395.db2.gz OHDBUPPRRSOCJZ-UHFFFAOYSA-N 0 0 154.169 0.225 10 0 ACAERN COCc1nnc(CNC2CC2)o1 50616226 168197471 /nfs/dbraw/zinc/19/74/71/168197471.db2.gz OQOYSZIWSBXMCU-UHFFFAOYSA-N 0 0 183.211 0.468 10 0 ACAERN COCc1nc(N)cc(OC)n1 82491847 168197484 /nfs/dbraw/zinc/19/74/84/168197484.db2.gz JHQXVCAOBDYYTL-UHFFFAOYSA-N 0 0 169.184 0.214 10 0 ACAERN COCc1[nH]nc2c1CCN2 6381591 168197494 /nfs/dbraw/zinc/19/74/94/168197494.db2.gz XWNYQQNYWJLQFS-UHFFFAOYSA-N 0 0 153.185 0.524 10 0 ACAERN COCc1nc[nH]c(=O)c1C 34267492 168197520 /nfs/dbraw/zinc/19/75/20/168197520.db2.gz RBZMXWLIRZOPEM-UHFFFAOYSA-N 0 0 154.169 0.225 10 0 ACAERN COCc1nnc(OC)s1 39140454 168197526 /nfs/dbraw/zinc/19/75/26/168197526.db2.gz PTFZHMGVQCBASS-UHFFFAOYSA-N 0 0 160.198 0.693 10 0 ACAERN COCc1nc(C)cc(N)n1 50845257 168197528 /nfs/dbraw/zinc/19/75/28/168197528.db2.gz BKYWQEILTLQVIZ-UHFFFAOYSA-N 0 0 153.185 0.514 10 0 ACAERN COCc1oc(N)nc1C 50266333 168197652 /nfs/dbraw/zinc/19/76/52/168197652.db2.gz GDAPRSBSMKDNMN-UHFFFAOYSA-N 0 0 142.158 0.712 10 0 ACAERN COCn1ccc(=O)cc1 39471086 168197701 /nfs/dbraw/zinc/19/77/01/168197701.db2.gz KJWWFNNABXEDHG-UHFFFAOYSA-N 0 0 139.154 0.452 10 0 ACAERN COCc1nnsc1N 50830432 168197728 /nfs/dbraw/zinc/19/77/28/168197728.db2.gz LZTYTDYWHVIIJI-UHFFFAOYSA-N 0 0 145.187 0.267 10 0 ACAERN CON(C)C(=O)Cc1cnccn1 95760866 168197742 /nfs/dbraw/zinc/19/77/42/168197742.db2.gz NAVCMSSQGULOOC-UHFFFAOYSA-N 0 0 181.195 0.039 10 0 ACAERN COCc1nnc2n1CCN[C@@H]2C 53710784 168197765 /nfs/dbraw/zinc/19/77/65/168197765.db2.gz ZMFPKDOSDLEFGX-ZCFIWIBFSA-N 0 0 182.227 0.089 10 0 ACAERN COCn1cccc1C=O 75526799 168197803 /nfs/dbraw/zinc/19/78/03/168197803.db2.gz LJAKLDNYZSOFCD-UHFFFAOYSA-N 0 0 139.154 0.905 10 0 ACAERN COCn1cnc(F)c1CO 136908217 168197839 /nfs/dbraw/zinc/19/78/39/168197839.db2.gz XMHJZKFKCWOSQA-UHFFFAOYSA-N 0 0 160.148 0.118 10 0 ACAERN COCc1nnc([C@H](C)N)s1 83272149 168197983 /nfs/dbraw/zinc/19/79/83/168197983.db2.gz JXUCWJOIULDYGJ-BYPYZUCNSA-N 0 0 173.241 0.704 10 0 ACAERN COCc1nnc2cc(C)c(N)cn12 36252461 168197996 /nfs/dbraw/zinc/19/79/96/168197996.db2.gz ZEKJVROTKIQWQN-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN COCc1noc(-c2c[nH]nc2N)n1 49671975 168198128 /nfs/dbraw/zinc/19/81/28/168198128.db2.gz LKJOVEURZNFZNB-UHFFFAOYSA-N 0 0 195.182 0.188 10 0 ACAERN CON(C)C(=O)C=C(C)C 34252805 168198405 /nfs/dbraw/zinc/19/84/05/168198405.db2.gz ANZMOIMDIYYRDY-UHFFFAOYSA-N 0 0 143.186 0.972 10 0 ACAERN COCc1nnc2c(N)cc(C)cn12 31862943 168198409 /nfs/dbraw/zinc/19/84/09/168198409.db2.gz HDBOAHXPIFZVGJ-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN COCc1noc2c1CCN2 3704117 168198438 /nfs/dbraw/zinc/19/84/38/168198438.db2.gz JYBNVFIIRXGTEE-UHFFFAOYSA-N 0 0 154.169 0.789 10 0 ACAERN COCc1oncc1C(=O)OC 34364516 168198489 /nfs/dbraw/zinc/19/84/89/168198489.db2.gz XZJBLUVKJLTTRN-UHFFFAOYSA-N 0 0 171.152 0.608 10 0 ACAERN COCn1c(=O)[nH]c2ccccc21 572459 168198609 /nfs/dbraw/zinc/19/86/09/168198609.db2.gz HVONLPZIQYIDBV-UHFFFAOYSA-N 0 0 178.191 0.934 10 0 ACAERN COCc1nnc([C@@H](C)N)s1 83272150 168198620 /nfs/dbraw/zinc/19/86/20/168198620.db2.gz JXUCWJOIULDYGJ-SCSAIBSYSA-N 0 0 173.241 0.704 10 0 ACAERN COCc1nnc2c(N)ccc(C)n12 36242621 168198697 /nfs/dbraw/zinc/19/86/97/168198697.db2.gz JFAQTAIEGOJNGT-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN COCc1snnc1C(=O)OC 173390 168198801 /nfs/dbraw/zinc/19/88/01/168198801.db2.gz OWHIVDUCQOYGSV-UHFFFAOYSA-N 0 0 188.208 0.471 10 0 ACAERN COCc1nnc2n1NCCS2 36153568 168198819 /nfs/dbraw/zinc/19/88/19/168198819.db2.gz OLRLQECJYRHRPH-UHFFFAOYSA-N 0 0 186.240 0.074 10 0 ACAERN COCn1cnc2nccnc21 39082019 168198829 /nfs/dbraw/zinc/19/88/29/168198829.db2.gz ZNXBKLATBRMOCW-UHFFFAOYSA-N 0 0 164.168 0.430 10 0 ACAERN COCn1ccnc1C=O 39060731 168198857 /nfs/dbraw/zinc/19/88/57/168198857.db2.gz VOWCXOCIFWJHNO-UHFFFAOYSA-N 0 0 140.142 0.300 10 0 ACAERN COCc1noc(NC2CC2)n1 53750715 168198861 /nfs/dbraw/zinc/19/88/61/168198861.db2.gz XQARTUCSDNOCRA-UHFFFAOYSA-N 0 0 169.184 0.790 10 0 ACAERN COCc1noc(CC(C)=O)n1 45895123 168198871 /nfs/dbraw/zinc/19/88/71/168198871.db2.gz DZINIIFQHUKNQY-UHFFFAOYSA-N 0 0 170.168 0.348 10 0 ACAERN COCc1nnc2ccc(N)c(C)n12 36252647 168198902 /nfs/dbraw/zinc/19/89/02/168198902.db2.gz NNYWKPOGTJLSCS-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN COCn1c(C=O)cnc1OC 95642723 168198904 /nfs/dbraw/zinc/19/89/04/168198904.db2.gz HYEGTHPNACWQQK-UHFFFAOYSA-N 0 0 170.168 0.308 10 0 ACAERN COCc1nnc2c(C)cc(N)cn12 36241378 168198925 /nfs/dbraw/zinc/19/89/25/168198925.db2.gz CJJZQUYWIOFPJY-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN COCc1nnc2c(N)c(C)ccn12 36252061 168198969 /nfs/dbraw/zinc/19/89/69/168198969.db2.gz BXKVLRCKJRMSNJ-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN COCc1nnc2ccc(N)cn12 19753945 168199015 /nfs/dbraw/zinc/19/90/15/168199015.db2.gz HFRPRCQCJVTINV-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN CON(C)C(=O)C1(OC)CC1 39065387 168199027 /nfs/dbraw/zinc/19/90/27/168199027.db2.gz BKZMVQGTOPFVQE-UHFFFAOYSA-N 0 0 159.185 0.185 10 0 ACAERN COCc1sc(=O)[nH]c1C 45019053 168199095 /nfs/dbraw/zinc/19/90/95/168199095.db2.gz MISACLCUKQKROX-UHFFFAOYSA-N 0 0 159.210 0.891 10 0 ACAERN COCc1noc([C@@H](N)C2CC2)n1 54503150 168199136 /nfs/dbraw/zinc/19/91/36/168199136.db2.gz OSZCGKPGSRMWBG-ZETCQYMHSA-N 0 0 183.211 0.626 10 0 ACAERN COCc1scnc1N 57354289 168199163 /nfs/dbraw/zinc/19/91/63/168199163.db2.gz UNMQOBHUXBVHJS-UHFFFAOYSA-N 0 0 144.199 0.872 10 0 ACAERN COCc1scnc1C(N)=O 57354288 168199242 /nfs/dbraw/zinc/19/92/42/168199242.db2.gz UFWGHDNHUJSXLG-UHFFFAOYSA-N 0 0 172.209 0.388 10 0 ACAERN COCn1ccnc1F 39077821 168199263 /nfs/dbraw/zinc/19/92/63/168199263.db2.gz ZTTYJPDUGLVWIQ-UHFFFAOYSA-N 0 0 130.122 0.626 10 0 ACAERN COCn1cncc1C=O 39060716 168199285 /nfs/dbraw/zinc/19/92/85/168199285.db2.gz PVZYFKNRAZAHGC-UHFFFAOYSA-N 0 0 140.142 0.300 10 0 ACAERN CON(C)C(=O)CSC 38301463 168199306 /nfs/dbraw/zinc/19/93/06/168199306.db2.gz OUHYAYGPJPRYAK-UHFFFAOYSA-N 0 0 149.215 0.369 10 0 ACAERN COCc1nncn1C1CC1 17998142 168199308 /nfs/dbraw/zinc/19/93/08/168199308.db2.gz MTDQQECQDHOMAJ-UHFFFAOYSA-N 0 0 153.185 0.759 10 0 ACAERN COCc1nnc2n1CCN[C@H]2C 53710787 168199332 /nfs/dbraw/zinc/19/93/32/168199332.db2.gz ZMFPKDOSDLEFGX-LURJTMIESA-N 0 0 182.227 0.089 10 0 ACAERN COCc1nnc2c(N)cccn12 31862766 168199338 /nfs/dbraw/zinc/19/93/38/168199338.db2.gz IPJDJMVPHHKDDT-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN CON1C(=O)NC[C@@H]1C(C)C 39103530 168199590 /nfs/dbraw/zinc/19/95/90/168199590.db2.gz OYEMPDFWCBFNBH-ZCFIWIBFSA-N 0 0 158.201 0.598 10 0 ACAERN CON1CCCCC1=O 90556529 168199641 /nfs/dbraw/zinc/19/96/41/168199641.db2.gz GKRUJRHSPLFHBC-UHFFFAOYSA-N 0 0 129.159 0.560 10 0 ACAERN CON(C)c1ccc(N)c2nonc12 36825550 168199666 /nfs/dbraw/zinc/19/96/66/168199666.db2.gz HWCMMVKVZVVIQP-UHFFFAOYSA-N 0 0 194.194 0.803 10 0 ACAERN CON(C)C(=O)c1cc(N)c[nH]1 36863800 168199704 /nfs/dbraw/zinc/19/97/04/168199704.db2.gz FLHMOWDQINGROU-UHFFFAOYSA-N 0 0 169.184 0.230 10 0 ACAERN CON1C(=O)CC2(CCCC2)C1=O 27100587 168199707 /nfs/dbraw/zinc/19/97/07/168199707.db2.gz MDGKXYUMSAQTPL-UHFFFAOYSA-N 0 0 183.207 0.867 10 0 ACAERN CON(C)c1ncc(N)cn1 40455825 168199758 /nfs/dbraw/zinc/19/97/58/168199758.db2.gz AFWGVMZJGJMLNU-UHFFFAOYSA-N 0 0 154.173 0.056 10 0 ACAERN CON(C)c1ncccc1N 37409642 168199865 /nfs/dbraw/zinc/19/98/65/168199865.db2.gz XCGPTTGVPUDCAZ-UHFFFAOYSA-N 0 0 153.185 0.661 10 0 ACAERN CON(C)c1ccc(N)nc1 36825528 168199878 /nfs/dbraw/zinc/19/98/78/168199878.db2.gz GBGJAMLFNTWBDC-UHFFFAOYSA-N 0 0 153.185 0.661 10 0 ACAERN CON(C)CC(=O)c1ccccc1N 21994514 168199921 /nfs/dbraw/zinc/19/99/21/168199921.db2.gz IIAHBOPLFVOEJI-UHFFFAOYSA-N 0 0 194.234 0.945 10 0 ACAERN CON(C)C(=O)c1cocn1 39065076 168199938 /nfs/dbraw/zinc/19/99/38/168199938.db2.gz DOZBCFKKLKXCCH-UHFFFAOYSA-N 0 0 156.141 0.308 10 0 ACAERN CON(C)c1ccc(C(N)=O)cc1N 36825539 168199951 /nfs/dbraw/zinc/19/99/51/168199951.db2.gz BHUYOFXONAAQEG-UHFFFAOYSA-N 0 0 195.222 0.365 10 0 ACAERN CON(C)C(=O)[C@H]([NH3+])C(C)(C)C 77488348 168200007 /nfs/dbraw/zinc/20/00/07/168200007.db2.gz ONKPBILWLJJTBR-LURJTMIESA-N 0 0 174.244 0.380 10 0 ACAERN CON(C)C(=O)c1csc(N)n1 55188816 168200058 /nfs/dbraw/zinc/20/00/58/168200058.db2.gz KTDVSVYADXCZST-UHFFFAOYSA-N 0 0 187.224 0.359 10 0 ACAERN CON(C)C(=O)c1cc(C)no1 39113351 168200139 /nfs/dbraw/zinc/20/01/39/168200139.db2.gz ADJOXTPNIATJCA-UHFFFAOYSA-N 0 0 170.168 0.616 10 0 ACAERN CON(C)C(=O)c1ccc(N)cc1N 40305419 168200176 /nfs/dbraw/zinc/20/01/76/168200176.db2.gz IUEMYYTVMFTICL-UHFFFAOYSA-N 0 0 195.222 0.484 10 0 ACAERN CONC(=O)C(C)(C)C 39644190 168200208 /nfs/dbraw/zinc/20/02/08/168200208.db2.gz QEDLDUHFSQPJIX-UHFFFAOYSA-N 0 0 131.175 0.710 10 0 ACAERN CON1C(=O)Cc2ccccc2C1=O 3626190 168200248 /nfs/dbraw/zinc/20/02/48/168200248.db2.gz HHKIUDKKXUHHKJ-UHFFFAOYSA-N 0 0 191.186 0.773 10 0 ACAERN CON1C(=O)NC[C@H]1C(C)C 39103529 168200304 /nfs/dbraw/zinc/20/03/04/168200304.db2.gz OYEMPDFWCBFNBH-LURJTMIESA-N 0 0 158.201 0.598 10 0 ACAERN CON(C)c1ccc(N)cn1 36825518 168200354 /nfs/dbraw/zinc/20/03/54/168200354.db2.gz UFHAVEKSQOCRGT-UHFFFAOYSA-N 0 0 153.185 0.661 10 0 ACAERN CON(C)C(=O)c1cc(N)cc(N)c1 40305420 168200363 /nfs/dbraw/zinc/20/03/63/168200363.db2.gz LLHGPIRMHGQEOA-UHFFFAOYSA-N 0 0 195.222 0.484 10 0 ACAERN CON(OC)C(=O)[C@@H]1C[C@@H]1C 39065338 168200365 /nfs/dbraw/zinc/20/03/65/168200365.db2.gz UYMNHDBGRCNHMN-NTSWFWBYSA-N 0 0 159.185 0.594 10 0 ACAERN CON(C)C(=O)[C@@](C)([NH3+])C1CC1 40859609 168200397 /nfs/dbraw/zinc/20/03/97/168200397.db2.gz DPXBIMYNWFLKRQ-QMMMGPOBSA-N 0 0 172.228 0.134 10 0 ACAERN CON(C)C(=O)c1cnsc1 118560789 168200405 /nfs/dbraw/zinc/20/04/05/168200405.db2.gz DFNCBGZNZYEPMD-UHFFFAOYSA-N 0 0 172.209 0.777 10 0 ACAERN CON(C)C(=O)c1cnoc1 39065078 168200440 /nfs/dbraw/zinc/20/04/40/168200440.db2.gz MVFHXBQKHYRHNF-UHFFFAOYSA-N 0 0 156.141 0.308 10 0 ACAERN CON(C)c1ncnc2[nH]cnc12 28864554 168200461 /nfs/dbraw/zinc/20/04/61/168200461.db2.gz XCNANKICTBFBNW-UHFFFAOYSA-N 0 0 179.183 0.351 10 0 ACAERN CON(C)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 71257321 168200470 /nfs/dbraw/zinc/20/04/70/168200470.db2.gz KHFCBJWLDXRVBS-PRJMDXOYSA-N 0 0 185.223 0.574 10 0 ACAERN CON(C)Cc1ccc(O)c(N)c1 36825622 168200520 /nfs/dbraw/zinc/20/05/20/168200520.db2.gz BASPNZCHONXJBQ-UHFFFAOYSA-N 0 0 182.223 0.968 10 0 ACAERN CON(C)C(=O)[C@H]1C[C@@]1(C)CO 5922608 168200646 /nfs/dbraw/zinc/20/06/46/168200646.db2.gz BIDYYUFGTFYOGK-SVRRBLITSA-N 0 0 173.212 0.025 10 0 ACAERN CON(C)CCC(C)=O 39068542 168200712 /nfs/dbraw/zinc/20/07/12/168200712.db2.gz WSNBCKPTKXQKAG-UHFFFAOYSA-N 0 0 131.175 0.459 10 0 ACAERN CON(C)c1c(N)c(C)nn1C 36825517 168200785 /nfs/dbraw/zinc/20/07/85/168200785.db2.gz HXHXIDSXAQCFAE-UHFFFAOYSA-N 0 0 170.216 0.308 10 0 ACAERN CON(C)c1ncnc(Cl)c1N 62362950 168200812 /nfs/dbraw/zinc/20/08/12/168200812.db2.gz KMSSMSCHVDSSFC-UHFFFAOYSA-N 0 0 188.618 0.710 10 0 ACAERN CON(C)C(=O)c1cc(N)cn1C 36863803 168200898 /nfs/dbraw/zinc/20/08/98/168200898.db2.gz SXVJATWNXMLXOK-UHFFFAOYSA-N 0 0 183.211 0.241 10 0 ACAERN CON(OC)C(=O)[C@H]1C[C@@H]1C 39065334 168200916 /nfs/dbraw/zinc/20/09/16/168200916.db2.gz UYMNHDBGRCNHMN-WDSKDSINSA-N 0 0 159.185 0.594 10 0 ACAERN CON(C)c1ncc(N)cc1C 52812881 168200960 /nfs/dbraw/zinc/20/09/60/168200960.db2.gz LXLVMYUOINYZLY-UHFFFAOYSA-N 0 0 167.212 0.970 10 0 ACAERN CON(C)C(=O)c1cc(N)cnc1C 38095256 168200984 /nfs/dbraw/zinc/20/09/84/168200984.db2.gz DZLJDQYMNSYNPE-UHFFFAOYSA-N 0 0 195.222 0.606 10 0 ACAERN CON(C)C(=O)c1sccc1N 40305433 168201002 /nfs/dbraw/zinc/20/10/02/168201002.db2.gz WPXYIIJYXBTRIR-UHFFFAOYSA-N 0 0 186.236 0.964 10 0 ACAERN CON(OC)C(=O)[C@H]1C[C@H]1C 39065333 168201054 /nfs/dbraw/zinc/20/10/54/168201054.db2.gz UYMNHDBGRCNHMN-RITPCOANSA-N 0 0 159.185 0.594 10 0 ACAERN CON(C)c1cc(C)nc(N)n1 75556293 168201083 /nfs/dbraw/zinc/20/10/83/168201083.db2.gz CZVFNCAVIQHLFU-UHFFFAOYSA-N 0 0 168.200 0.365 10 0 ACAERN CON1C(=O)CCC1(C)C 196866562 168201112 /nfs/dbraw/zinc/20/11/12/168201112.db2.gz LJGZDQDSAYJULG-UHFFFAOYSA-N 0 0 143.186 0.949 10 0 ACAERN CON(C)N=O 5699136 168201122 /nfs/dbraw/zinc/20/11/22/168201122.db2.gz JIITVWJHOYPEFL-UHFFFAOYSA-N 0 0 90.082 0.161 10 0 ACAERN CON(OC)C(=O)[C@@H]1C[C@H]1C 39065336 168201148 /nfs/dbraw/zinc/20/11/48/168201148.db2.gz UYMNHDBGRCNHMN-PHDIDXHHSA-N 0 0 159.185 0.594 10 0 ACAERN CON1CCC(CCO)CC1 95936352 168201162 /nfs/dbraw/zinc/20/11/62/168201162.db2.gz JFXNOOPNEFCWFZ-UHFFFAOYSA-N 0 0 159.229 0.642 10 0 ACAERN CONC1CCC1 95725498 168201304 /nfs/dbraw/zinc/20/13/04/168201304.db2.gz PRLCKIJLJWFLJR-UHFFFAOYSA-N 0 0 101.149 0.690 10 0 ACAERN CONCc1cncs1 82839723 168201308 /nfs/dbraw/zinc/20/13/08/168201308.db2.gz QXWKJPBUDXFTRL-UHFFFAOYSA-N 0 0 144.199 0.794 10 0 ACAERN CON[C@H]1CCCC[C@H]1NOC 86522 168201353 /nfs/dbraw/zinc/20/13/53/168201353.db2.gz JXZRMBJHPFNWFL-OCAPTIKFSA-N 0 0 174.244 0.600 10 0 ACAERN CONCc1c(C)cnn1C 82844599 168201374 /nfs/dbraw/zinc/20/13/74/168201374.db2.gz GFZUOBSIKVHYTD-UHFFFAOYSA-N 0 0 155.201 0.380 10 0 ACAERN CONCc1ccnn1C 82838532 168201383 /nfs/dbraw/zinc/20/13/83/168201383.db2.gz ZYMWDRKDBFXUBN-UHFFFAOYSA-N 0 0 141.174 0.071 10 0 ACAERN CONCc1cc[nH]n1 82836156 168201408 /nfs/dbraw/zinc/20/14/08/168201408.db2.gz CCJQUCQHORJNAY-UHFFFAOYSA-N 0 0 127.147 0.061 10 0 ACAERN CONCC1(C)COC1 83099472 168201466 /nfs/dbraw/zinc/20/14/66/168201466.db2.gz SMVNCNOBGUOPJD-UHFFFAOYSA-N 0 0 131.175 0.174 10 0 ACAERN CONC(=O)c1ccncc1 33878965 168201472 /nfs/dbraw/zinc/20/14/72/168201472.db2.gz APSXNCFUCCHSNQ-UHFFFAOYSA-N 0 0 152.153 0.373 10 0 ACAERN CONCc1cnoc1C 82838943 168201484 /nfs/dbraw/zinc/20/14/84/168201484.db2.gz VLVVCHHVWDHONU-UHFFFAOYSA-N 0 0 142.158 0.634 10 0 ACAERN CONCc1cc[nH]c1 82836034 168201494 /nfs/dbraw/zinc/20/14/94/168201494.db2.gz TUSIXZLRJJENOZ-UHFFFAOYSA-N 0 0 126.159 0.666 10 0 ACAERN CONCc1nc(C)no1 96861959 168201558 /nfs/dbraw/zinc/20/15/58/168201558.db2.gz YIMMWOKRIRHBEK-UHFFFAOYSA-N 0 0 143.146 0.029 10 0 ACAERN CONCc1cn(C)cn1 82838528 168201565 /nfs/dbraw/zinc/20/15/65/168201565.db2.gz HYMWXNPFBOYHDX-UHFFFAOYSA-N 0 0 141.174 0.071 10 0 ACAERN CONCc1ccncc1 82837173 168201705 /nfs/dbraw/zinc/20/17/05/168201705.db2.gz WKKHUBPXEHXOCT-UHFFFAOYSA-N 0 0 138.170 0.733 10 0 ACAERN CONCc1ccc(O)cn1 83268510 168201722 /nfs/dbraw/zinc/20/17/22/168201722.db2.gz UXAFVCZZCKMYSC-UHFFFAOYSA-N 0 0 154.169 0.438 10 0 ACAERN CONCc1[nH]cnc1C 82847062 168201742 /nfs/dbraw/zinc/20/17/42/168201742.db2.gz UMEAMSOPOVCKKL-UHFFFAOYSA-N 0 0 141.174 0.369 10 0 ACAERN CONCc1ccc[nH]1 82836035 168201756 /nfs/dbraw/zinc/20/17/56/168201756.db2.gz VDEXSDCBQMTBDJ-UHFFFAOYSA-N 0 0 126.159 0.666 10 0 ACAERN CONCc1c[nH]cn1 78737760 168201767 /nfs/dbraw/zinc/20/17/67/168201767.db2.gz KQCISRPQICOQIH-UHFFFAOYSA-N 0 0 127.147 0.061 10 0 ACAERN CONC(=O)c1ccc(C)c(NN)c1 35940128 168201796 /nfs/dbraw/zinc/20/17/96/168201796.db2.gz RGZCWLAYQBOBEW-UHFFFAOYSA-N 0 0 195.222 0.572 10 0 ACAERN CONCc1ccn(C)c1 82838052 168201814 /nfs/dbraw/zinc/20/18/14/168201814.db2.gz DHVFYKBIPIGJDL-UHFFFAOYSA-N 0 0 140.186 0.676 10 0 ACAERN CONCc1cnco1 82836316 168201826 /nfs/dbraw/zinc/20/18/26/168201826.db2.gz KPLOFPWIQTXBIY-UHFFFAOYSA-N 0 0 128.131 0.326 10 0 ACAERN CONCc1cnc(C)nc1C 82852998 168201843 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10 0 ACAERN CSc1ccc([S@@](C)=O)nn1 21995363 168312738 /nfs/dbraw/zinc/31/27/38/168312738.db2.gz PICCSWVJTIXBNT-NSHDSACASA-N 0 0 188.277 0.936 10 0 ACAERN CSc1ccc([S@](C)=O)nn1 21995367 168313006 /nfs/dbraw/zinc/31/30/06/168313006.db2.gz PICCSWVJTIXBNT-LLVKDONJSA-N 0 0 188.277 0.936 10 0 ACAERN CSc1nc(C=O)cn1C 35269642 168313890 /nfs/dbraw/zinc/31/38/90/168313890.db2.gz BAKUMPJETCOHIU-UHFFFAOYSA-N 0 0 156.210 0.955 10 0 ACAERN CSc1nc(C)nn1C(C)=O 920829 168313895 /nfs/dbraw/zinc/31/38/95/168313895.db2.gz AZXSPDPOPRMCRQ-UHFFFAOYSA-N 0 0 171.225 0.969 10 0 ACAERN CSc1nc(=O)ccn1C 1677425 168313898 /nfs/dbraw/zinc/31/38/98/168313898.db2.gz UXFZQLMBACDHEL-UHFFFAOYSA-N 0 0 156.210 0.502 10 0 ACAERN CSc1nc(N)c(C=O)[nH]1 39063160 168313918 /nfs/dbraw/zinc/31/39/18/168313918.db2.gz LWELDKACIXJLPQ-UHFFFAOYSA-N 0 0 157.198 0.526 10 0 ACAERN CSc1nc(=O)cc(C)n1C 1627204 168313966 /nfs/dbraw/zinc/31/39/66/168313966.db2.gz HXLDWBVPJMGMOZ-UHFFFAOYSA-N 0 0 170.237 0.811 10 0 ACAERN CSc1nc2[nH]ccc2c(=O)n1C 1723413 168314039 /nfs/dbraw/zinc/31/40/39/168314039.db2.gz BURKBWKGMBQYCI-UHFFFAOYSA-N 0 0 195.247 0.984 10 0 ACAERN CSc1nc(C)nnc1N 75542667 168314068 /nfs/dbraw/zinc/31/40/68/168314068.db2.gz QWGPXWKAGGBGLM-UHFFFAOYSA-N 0 0 156.214 0.484 10 0 ACAERN CSc1[nH]nc2ncnc(N)c12 34333007 168314100 /nfs/dbraw/zinc/31/41/00/168314100.db2.gz CUFVXXGCGCUADG-UHFFFAOYSA-N 0 0 181.224 0.657 10 0 ACAERN CSc1nc(CO)cn1C 35269641 168314126 /nfs/dbraw/zinc/31/41/26/168314126.db2.gz YMPIDAONYCWVDS-UHFFFAOYSA-N 0 0 158.226 0.634 10 0 ACAERN CSc1n[nH]c2nc[nH]c(=O)c12 6733032 168314159 /nfs/dbraw/zinc/31/41/59/168314159.db2.gz CUHFWSBYNVAGJD-UHFFFAOYSA-N 0 0 182.208 0.368 10 0 ACAERN CSc1nc(C)c(N)c(N)n1 75559941 168314179 /nfs/dbraw/zinc/31/41/79/168314179.db2.gz SGYOFIPXNUWYIF-UHFFFAOYSA-N 0 0 170.241 0.671 10 0 ACAERN CSc1cncc(C(N)=S)n1 2507591 168314209 /nfs/dbraw/zinc/31/42/09/168314209.db2.gz JHFRNQXQWYZNFP-UHFFFAOYSA-N 0 0 185.277 0.833 10 0 ACAERN CSc1cn(C)nn1 6072398 168314244 /nfs/dbraw/zinc/31/42/44/168314244.db2.gz BJRWMMHTDVXOJK-UHFFFAOYSA-N 0 0 129.188 0.537 10 0 ACAERN CSc1cnc(=O)[nH]c1 39052895 168314292 /nfs/dbraw/zinc/31/42/92/168314292.db2.gz IAMAJJKSHSXOJC-UHFFFAOYSA-N 0 0 142.183 0.492 10 0 ACAERN CSc1cnc(N)[nH]c1=O 76592208 168314320 /nfs/dbraw/zinc/31/43/20/168314320.db2.gz NUTKNJUFTVMKPW-UHFFFAOYSA-N 0 0 157.198 0.074 10 0 ACAERN CSc1nc(N)nc2ccnn12 72416090 168314341 /nfs/dbraw/zinc/31/43/41/168314341.db2.gz OYVMDYBMNXZZNF-UHFFFAOYSA-N 0 0 181.224 0.428 10 0 ACAERN CSc1nc(N)nc2cc(C)nn12 72416092 168314348 /nfs/dbraw/zinc/31/43/48/168314348.db2.gz AHCRZCAIEQCEAG-UHFFFAOYSA-N 0 0 195.251 0.737 10 0 ACAERN CSc1nc(=O)c2cc[nH]c2n1C 1723411 168314413 /nfs/dbraw/zinc/31/44/13/168314413.db2.gz HAUWJAHVIMSZJV-UHFFFAOYSA-N 0 0 195.247 0.984 10 0 ACAERN CSc1nc(N)nc2ncn(C)c12 33882456 168314512 /nfs/dbraw/zinc/31/45/12/168314512.db2.gz JFCFEJWSAMZHGT-UHFFFAOYSA-N 0 0 195.251 0.667 10 0 ACAERN CSc1nc2[nH]nc(C)c2c(=O)[nH]1 89222548 168314528 /nfs/dbraw/zinc/31/45/28/168314528.db2.gz GGDSQKBYEHLGRR-UHFFFAOYSA-N 0 0 196.235 0.677 10 0 ACAERN CSc1nc(N)nc(Cl)n1 2011122 168314571 /nfs/dbraw/zinc/31/45/71/168314571.db2.gz MXTOUALKZCEBOV-UHFFFAOYSA-N 0 0 176.632 0.829 10 0 ACAERN CSc1nc(N)cc(NC(N)=O)n1 75601236 168314598 /nfs/dbraw/zinc/31/45/98/168314598.db2.gz CAMZEHIBRUTMKQ-UHFFFAOYSA-N 0 0 199.239 0.271 10 0 ACAERN CSc1nc(N)c2nsnc2n1 17301493 168314680 /nfs/dbraw/zinc/31/46/80/168314680.db2.gz WFDRYVHKOVJJJB-UHFFFAOYSA-N 0 0 199.264 0.785 10 0 ACAERN CSc1nc(C=O)cc(=O)[nH]1 75558829 168314702 /nfs/dbraw/zinc/31/47/02/168314702.db2.gz SSRZMUDVPACZEU-UHFFFAOYSA-N 0 0 170.193 0.304 10 0 ACAERN CSc1nc(C=O)c[nH]1 39189219 168314739 /nfs/dbraw/zinc/31/47/39/168314739.db2.gz VXHKRSFGTWKSCY-UHFFFAOYSA-N 0 0 142.183 0.944 10 0 ACAERN CSc1nc(N)nc2nonc12 75576209 168314803 /nfs/dbraw/zinc/31/48/03/168314803.db2.gz LYQIXAZFRPYQPN-UHFFFAOYSA-N 0 0 183.196 0.317 10 0 ACAERN CSc1nc(N)nc2n[nH]cc12 89222313 168314871 /nfs/dbraw/zinc/31/48/71/168314871.db2.gz XYDMRVXLNUZCSK-UHFFFAOYSA-N 0 0 181.224 0.657 10 0 ACAERN CSc1nc(N)n(C(C)=O)n1 34155696 168314910 /nfs/dbraw/zinc/31/49/10/168314910.db2.gz HXYILWHSLJNQAF-UHFFFAOYSA-N 0 0 172.213 0.242 10 0 ACAERN CSc1nc(N)nc(N(C)C)n1 76652 168315010 /nfs/dbraw/zinc/31/50/10/168315010.db2.gz BSVZMVMAYPPOBI-UHFFFAOYSA-N 0 0 185.256 0.242 10 0 ACAERN CSc1nc(N)nc(NC#N)n1 196128395 168315025 /nfs/dbraw/zinc/31/50/25/168315025.db2.gz XEWAMINSYWZTPL-UHFFFAOYSA-N 0 0 182.212 0.069 10 0 ACAERN CSc1nc(O)cc(=O)n1C 100421844 168315031 /nfs/dbraw/zinc/31/50/31/168315031.db2.gz PWNNWHGNRMCKGW-UHFFFAOYSA-N 0 0 172.209 0.208 10 0 ACAERN CSc1nc(N)[nH]c(=O)c1N=O 29545937 168315095 /nfs/dbraw/zinc/31/50/95/168315095.db2.gz CHCQGVVXNSZVJU-UHFFFAOYSA-N 0 0 186.196 0.472 10 0 ACAERN CSc1nc(N)cc2nc(C)nn12 82386483 168315098 /nfs/dbraw/zinc/31/50/98/168315098.db2.gz JFVBZLCSDBRHPW-UHFFFAOYSA-N 0 0 195.251 0.737 10 0 ACAERN CSc1nc(N)c2c(ncn2C)n1 60258906 168315167 /nfs/dbraw/zinc/31/51/67/168315167.db2.gz FRQPHVMKEFVNEW-UHFFFAOYSA-N 0 0 195.251 0.667 10 0 ACAERN CSc1nc(NN)c2nccn2n1 38996606 168315222 /nfs/dbraw/zinc/31/52/22/168315222.db2.gz JJLCPXZJJLZEJI-UHFFFAOYSA-N 0 0 196.239 0.132 10 0 ACAERN CSc1nc(N)c2nonc2n1 32223591 168315232 /nfs/dbraw/zinc/31/52/32/168315232.db2.gz PXKDSMDNJHAMSL-UHFFFAOYSA-N 0 0 183.196 0.317 10 0 ACAERN CSc1nc(C)nnc1NC(C)=O 196246053 168315248 /nfs/dbraw/zinc/31/52/48/168315248.db2.gz WFVQVKPDICFXFI-UHFFFAOYSA-N 0 0 198.251 0.860 10 0 ACAERN CSc1nc2c(ccn2C)c(=O)[nH]1 16953820 168315274 /nfs/dbraw/zinc/31/52/74/168315274.db2.gz JCQKEXIGDGUONW-UHFFFAOYSA-N 0 0 195.247 0.984 10 0 ACAERN CSc1nc(C)nc(C)c1C(N)=O 37404530 168315354 /nfs/dbraw/zinc/31/53/54/168315354.db2.gz KEQDWYNIYBTNGG-UHFFFAOYSA-N 0 0 197.263 0.914 10 0 ACAERN CSc1nc2ncn(C)c2c(=O)[nH]1 31598857 168315356 /nfs/dbraw/zinc/31/53/56/168315356.db2.gz YDEUSBVLMFDPES-UHFFFAOYSA-N 0 0 196.235 0.791 10 0 ACAERN CSc1nc(N)nc2c[nH]nc12 89211893 168315416 /nfs/dbraw/zinc/31/54/16/168315416.db2.gz QWBQATDGKBYGFO-UHFFFAOYSA-N 0 0 181.224 0.657 10 0 ACAERN CSc1ncc2c(N)ncnc2n1 75581220 168315614 /nfs/dbraw/zinc/31/56/14/168315614.db2.gz NBWNKKBQVXOFKS-UHFFFAOYSA-N 0 0 193.235 0.724 10 0 ACAERN CSc1ncc(F)c(N)n1 62715933 168315628 /nfs/dbraw/zinc/31/56/28/168315628.db2.gz ZUSYTELDTZZXSE-UHFFFAOYSA-N 0 0 159.189 0.920 10 0 ACAERN CSc1ncc(C(=O)CN)c(C)n1 82910464 168315667 /nfs/dbraw/zinc/31/56/67/168315667.db2.gz AHNGZODVFZGFPG-UHFFFAOYSA-N 0 0 197.263 0.648 10 0 ACAERN CSc1ncc(N)cc1C(N)=O 42140209 168315682 /nfs/dbraw/zinc/31/56/82/168315682.db2.gz UVBNAHRYDSZLLR-UHFFFAOYSA-N 0 0 183.236 0.485 10 0 ACAERN CSc1ncc(NC=O)cn1 39120985 168315690 /nfs/dbraw/zinc/31/56/90/168315690.db2.gz OBGKRXXLQBKQPL-UHFFFAOYSA-N 0 0 169.209 0.767 10 0 ACAERN CSc1ncnc2n[nH]c(NN)c12 89222969 168315793 /nfs/dbraw/zinc/31/57/93/168315793.db2.gz ZWWLQIPWECMTPZ-UHFFFAOYSA-N 0 0 196.239 0.360 10 0 ACAERN CSc1nccc(=O)n1C(C)=O 39126323 168315849 /nfs/dbraw/zinc/31/58/49/168315849.db2.gz QBUSCQHHKDUVBB-UHFFFAOYSA-N 0 0 184.220 0.625 10 0 ACAERN CSc1nccn2cnnc12 1566711 168316024 /nfs/dbraw/zinc/31/60/24/168316024.db2.gz OFPRKFGLDFLXIM-UHFFFAOYSA-N 0 0 166.209 0.846 10 0 ACAERN CSc1nnc(C(N)=S)n1C 75851942 168316037 /nfs/dbraw/zinc/31/60/37/168316037.db2.gz UPNOPTXIWCESJR-UHFFFAOYSA-N 0 0 188.281 0.171 10 0 ACAERN CSc1ncc(/C=C\C(N)=O)cn1 44278778 168316123 /nfs/dbraw/zinc/31/61/23/168316123.db2.gz PDOMKDCQFYFNNZ-IHWYPQMZSA-N 0 0 195.247 0.697 10 0 ACAERN CSc1nccn2c(N)nnc12 75575655 168316130 /nfs/dbraw/zinc/31/61/30/168316130.db2.gz BJRCXVVBGBIXIV-UHFFFAOYSA-N 0 0 181.224 0.428 10 0 ACAERN CSc1nnc(C(C)=O)n1C 75844489 168316145 /nfs/dbraw/zinc/31/61/45/168316145.db2.gz GWGZAMNXMDQVOF-UHFFFAOYSA-N 0 0 171.225 0.740 10 0 ACAERN CSc1nnc(C(C)C)n1N 5548706 168316204 /nfs/dbraw/zinc/31/62/04/168316204.db2.gz AFHHMMKWWOAEDQ-UHFFFAOYSA-N 0 0 172.257 0.837 10 0 ACAERN CSc1ncsc1C(N)=O 211704603 168316258 /nfs/dbraw/zinc/31/62/58/168316258.db2.gz FIYFOWSAIXTPOY-UHFFFAOYSA-N 0 0 174.250 0.964 10 0 ACAERN CSc1ncn(C)n1 39123495 168316266 /nfs/dbraw/zinc/31/62/66/168316266.db2.gz MAMMWYIEZMIVIL-UHFFFAOYSA-N 0 0 129.188 0.537 10 0 ACAERN CSc1ncnc2c1ncn2N 1699588 168316281 /nfs/dbraw/zinc/31/62/81/168316281.db2.gz IIXIVKQCVIUIOF-UHFFFAOYSA-N 0 0 181.224 0.262 10 0 ACAERN CSc1nc[nH]c1C(N)=S 13218741 168316322 /nfs/dbraw/zinc/31/63/22/168316322.db2.gz LEDMGHFJOFGXGH-UHFFFAOYSA-N 0 0 173.266 0.766 10 0 ACAERN CSc1ncnc2nncnc12 1698093 168316327 /nfs/dbraw/zinc/31/63/27/168316327.db2.gz HWXIRYSQLUGLES-UHFFFAOYSA-N 0 0 179.208 0.537 10 0 ACAERN CSc1nccc(C(=O)CN)n1 82875894 168316503 /nfs/dbraw/zinc/31/65/03/168316503.db2.gz VTMBWAHICVHSEI-UHFFFAOYSA-N 0 0 183.236 0.340 10 0 ACAERN CSc1ncncn1 2012974 168316548 /nfs/dbraw/zinc/31/65/48/168316548.db2.gz WOPHAXVWACNHPM-UHFFFAOYSA-N 0 0 127.172 0.594 10 0 in-vitro ACAERN CSc1ncnn1C(C)=O 39070488 168316874 /nfs/dbraw/zinc/31/68/74/168316874.db2.gz YOHISGKTQJGXOR-UHFFFAOYSA-N 0 0 157.198 0.660 10 0 ACAERN CSc1ncnc2c1ncn2CO 1657397 168316875 /nfs/dbraw/zinc/31/68/75/168316875.db2.gz NLSYCDAYZMMGHW-UHFFFAOYSA-N 0 0 196.235 0.498 10 0 ACAERN CSc1nc2n(n1)C(=O)CCN2 72417571 168316923 /nfs/dbraw/zinc/31/69/23/168316923.db2.gz CPKSYWUPWYGQCE-UHFFFAOYSA-N 0 0 184.224 0.456 10 0 ACAERN CSc1ncnc2[nH]nc(NO)c12 89223041 168316986 /nfs/dbraw/zinc/31/69/86/168316986.db2.gz NUXWRZZBUYCCGD-UHFFFAOYSA-N 0 0 197.223 0.876 10 0 ACAERN CSc1nccc(OCCO)n1 196650823 168317017 /nfs/dbraw/zinc/31/70/17/168317017.db2.gz MOBBZOHXIRXGBH-UHFFFAOYSA-N 0 0 186.236 0.570 10 0 ACAERN CSc1nnc(C(N)=O)s1 34090995 168317056 /nfs/dbraw/zinc/31/70/56/168317056.db2.gz SIVFDILMKFYZGQ-UHFFFAOYSA-N 0 0 175.238 0.359 10 0 ACAERN CSc1nnc(Cl)c(N)n1 75567008 168317246 /nfs/dbraw/zinc/31/72/46/168317246.db2.gz DLRWEKTUAOZPFU-UHFFFAOYSA-N 0 0 176.632 0.829 10 0 ACAERN CSc1nnc(CCO)n1C 75864432 168317272 /nfs/dbraw/zinc/31/72/72/168317272.db2.gz IXMBKYVEZUKDTD-UHFFFAOYSA-N 0 0 173.241 0.072 10 0 ACAERN CSc1nnc(N)nc1SC 39252072 168317422 /nfs/dbraw/zinc/31/74/22/168317422.db2.gz MBZUKCGOWFOEPJ-UHFFFAOYSA-N 0 0 188.281 0.898 10 0 ACAERN CSc1nncc(C=O)n1 82406753 168317566 /nfs/dbraw/zinc/31/75/66/168317566.db2.gz QQVHKKQNODZRDW-UHFFFAOYSA-N 0 0 155.182 0.406 10 0 ACAERN CSc1nsc(NC(N)=O)n1 306483707 168317684 /nfs/dbraw/zinc/31/76/84/168317684.db2.gz HDRJOJJCIHMWQT-UHFFFAOYSA-N 0 0 190.253 0.751 10 0 ACAERN CSc1nnc2nc(N)sc2n1 75601327 168318104 /nfs/dbraw/zinc/31/81/04/168318104.db2.gz YFCMULHBNCKBGO-UHFFFAOYSA-N 0 0 199.264 0.785 10 0 ACAERN CSc1nnc(C=O)n1C 75844267 168318110 /nfs/dbraw/zinc/31/81/10/168318110.db2.gz IWMLOBDZHJYKFD-UHFFFAOYSA-N 0 0 157.198 0.350 10 0 ACAERN CSc1nnc(CN)o1 7997214 168318224 /nfs/dbraw/zinc/31/82/24/168318224.db2.gz QFEAYWYOHXNMND-UHFFFAOYSA-N 0 0 145.187 0.250 10 0 ACAERN CSc1n[nH]c(=O)s1 39140587 168318264 /nfs/dbraw/zinc/31/82/64/168318264.db2.gz DOQQJAXODRCREW-UHFFFAOYSA-N 0 0 148.212 0.966 10 0 ACAERN CSc1nsc(=N)n1C 100286994 168318317 /nfs/dbraw/zinc/31/83/17/168318317.db2.gz UEXPLWGPGXGORQ-UHFFFAOYSA-N 0 0 161.255 0.683 10 0 ACAERN CSc1nncc(N)c1N 39270592 168318378 /nfs/dbraw/zinc/31/83/78/168318378.db2.gz CNNCAGDHDPOYER-UHFFFAOYSA-N 0 0 156.214 0.363 10 0 ACAERN CSc1nnc(CO)n1C 26479726 168318672 /nfs/dbraw/zinc/31/86/72/168318672.db2.gz NLWFLSUWMATFIO-UHFFFAOYSA-N 0 0 159.214 0.029 10 0 ACAERN CSc1nnc(NCCO)cc1C 90376822 168318702 /nfs/dbraw/zinc/31/87/02/168318702.db2.gz DNIVKWPZSLQBAV-UHFFFAOYSA-N 0 0 199.279 0.911 10 0 ACAERN C[C@@H](C(=O)N1CCCN1)C1CC1 306970858 168324754 /nfs/dbraw/zinc/32/47/54/168324754.db2.gz JPLXYAJPCWABSK-SSDOTTSWSA-N 0 0 168.240 0.769 10 0 ACAERN C[C@@H](C(N)=O)N1CC(C)(C(N)=O)C1 335387487 168325125 /nfs/dbraw/zinc/32/51/25/168325125.db2.gz FBMVSCXPVQYPNL-YFKPBYRVSA-N 0 0 185.227 0.767 10 0 ACAERN C[C@@H](C(=O)N(C)C)N1CCC(=O)CC1 20309410 168325303 /nfs/dbraw/zinc/32/53/03/168325303.db2.gz COEFEMYOQIOFNC-QMMMGPOBSA-N 0 0 198.266 0.128 10 0 ACAERN C[C@@H](C(=O)NC1CC1)N1CCCO1 306819083 168325543 /nfs/dbraw/zinc/32/55/43/168325543.db2.gz GKRRFHJMALQWRA-ZETCQYMHSA-N 0 0 184.239 0.291 10 0 ACAERN C[C@@H](C(=O)NC1CCC1)C(N)=S 52211720 168325911 /nfs/dbraw/zinc/32/59/11/168325911.db2.gz JCMWCMOWMJPZLJ-RXMQYKEDSA-N 0 0 186.280 0.577 10 0 ACAERN C[C@@H](C(N)=O)N1CC(=O)N(C)[C@@H](C)C1 335035543 168326019 /nfs/dbraw/zinc/32/60/19/168326019.db2.gz HPOMQHZFUCHHTE-BQBZGAKWSA-N 0 0 199.254 0.073 10 0 ACAERN C[C@@H](C(=O)N1CC(=O)N(C)C1)C1CC1 334575878 168326136 /nfs/dbraw/zinc/32/61/36/168326136.db2.gz JOXUPVMSVOOKPB-SSDOTTSWSA-N 0 0 196.250 0.291 10 0 ACAERN C[C@@H](C(=O)N(C)C)n1cc(N)cn1 20420494 168326186 /nfs/dbraw/zinc/32/61/86/168326186.db2.gz QALCSNFIKUIMLT-LURJTMIESA-N 0 0 182.227 0.115 10 0 ACAERN C[C@@H](C(=O)N(C)C)N1CCCO1 306552423 168326299 /nfs/dbraw/zinc/32/62/99/168326299.db2.gz YLDCUSRGGMSJBN-ZETCQYMHSA-N 0 0 172.228 0.100 10 0 ACAERN C[C@@H](C(N)=O)N1CC(=O)N(C)[C@H](C)C1 335035546 168326350 /nfs/dbraw/zinc/32/63/50/168326350.db2.gz HPOMQHZFUCHHTE-RQJHMYQMSA-N 0 0 199.254 0.073 10 0 ACAERN C[C@@H](C(=O)N1CCCN1)n1cccn1 307522682 168326508 /nfs/dbraw/zinc/32/65/08/168326508.db2.gz CCLIOYNIKNHXBQ-QMMMGPOBSA-N 0 0 194.238 0.181 10 0 ACAERN C[C@@H](C(=O)[O-])N(C)C1=[NH+]CCC1 39058843 168326830 /nfs/dbraw/zinc/32/68/30/168326830.db2.gz KBHJQONLZQHOGC-LURJTMIESA-N 0 0 170.212 0.584 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])c1ccccn1 57936298 168326877 /nfs/dbraw/zinc/32/68/77/168326877.db2.gz ZMVIMEIXRPYVMS-HTRCEHHLSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1[NH2+]CCS1 75544988 168326903 /nfs/dbraw/zinc/32/69/03/168326903.db2.gz CMVKHCRKBVUWBB-RFZPGFLSSA-N 0 0 161.226 0.370 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])c1cccnc1 57936317 168326918 /nfs/dbraw/zinc/32/69/18/168326918.db2.gz IODUQCWTQQRCJQ-SVRRBLITSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@@H](C(=O)[O-])[NH+]1CCC(=O)CC1 11952744 168326927 /nfs/dbraw/zinc/32/69/27/168326927.db2.gz ILDSZCXRMCRKPK-LURJTMIESA-N 0 0 171.196 0.124 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](N(C)C)C1 62966208 168326987 /nfs/dbraw/zinc/32/69/87/168326987.db2.gz WJBYKKODKPAQQL-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])c1ccncc1 57936340 168326994 /nfs/dbraw/zinc/32/69/94/168326994.db2.gz UPKUJFSHFIKEEF-SVRRBLITSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCC[C@@H]1CN 44559324 168327014 /nfs/dbraw/zinc/32/70/14/168327014.db2.gz UKTRPCDEIQDKPL-JGVFFNPUSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1CC[NH2+]C1 82409508 168327034 /nfs/dbraw/zinc/32/70/34/168327034.db2.gz DHBUZOSQVSZMGF-RITPCOANSA-N 0 0 143.186 0.317 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1[NH2+]CCS1 75544992 168327130 /nfs/dbraw/zinc/32/71/30/168327130.db2.gz CMVKHCRKBVUWBB-UHNVWZDZSA-N 0 0 161.226 0.370 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1CC[N@H+](C)C1 82846040 168327195 /nfs/dbraw/zinc/32/71/95/168327195.db2.gz CMENIARAGLFTJG-RNFRBKRXSA-N 0 0 157.213 0.659 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])c1ccccn1 57936286 168327291 /nfs/dbraw/zinc/32/72/91/168327291.db2.gz ZMVIMEIXRPYVMS-SVRRBLITSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1CC[N@H+](C)C1 82846043 168327298 /nfs/dbraw/zinc/32/72/98/168327298.db2.gz CMENIARAGLFTJG-RQJHMYQMSA-N 0 0 157.213 0.659 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1COCC[N@@H+]1C 82399739 168327363 /nfs/dbraw/zinc/32/73/63/168327363.db2.gz CCKYDOBOPZYHSX-RQJHMYQMSA-N 0 0 173.212 0.038 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1CSCC[NH2+]1 82398984 168327421 /nfs/dbraw/zinc/32/74/21/168327421.db2.gz IUYZUIFSYGLRJS-PHDIDXHHSA-N 0 0 175.253 0.412 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCC[C@@H]1CO 42305217 168327450 /nfs/dbraw/zinc/32/74/50/168327450.db2.gz PSNCZONMSRPNFR-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@@H](C)C(N)=S 45147068 168327639 /nfs/dbraw/zinc/32/76/39/168327639.db2.gz FQUIQFULVSJHEL-WHFBIAKZSA-N 0 0 190.268 0.066 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1COCC[N@@H+]1C 82399741 168327703 /nfs/dbraw/zinc/32/77/03/168327703.db2.gz CCKYDOBOPZYHSX-RNFRBKRXSA-N 0 0 173.212 0.038 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1CSCC[N@@H+]1C 82390775 168327720 /nfs/dbraw/zinc/32/77/20/168327720.db2.gz LPNJNGKJDYNZRH-RNFRBKRXSA-N 0 0 189.280 0.754 10 0 ACAERN C[C@@H](C(=O)[O-])[N@H+](C)CCC(N)=S 43628593 168327776 /nfs/dbraw/zinc/32/77/76/168327776.db2.gz JTYWDXUBNIDRCM-YFKPBYRVSA-N 0 0 190.268 0.068 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1CSCC[NH2+]1 82398982 168327786 /nfs/dbraw/zinc/32/77/86/168327786.db2.gz IUYZUIFSYGLRJS-RITPCOANSA-N 0 0 175.253 0.412 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1[NH2+]CCc2nc[nH]c21 82389870 168327828 /nfs/dbraw/zinc/32/78/28/168327828.db2.gz PEDOYYOROYDVCI-IYSWYEEDSA-N 0 0 195.222 0.317 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1CCCC[NH2+]1 82405960 168327852 /nfs/dbraw/zinc/32/78/52/168327852.db2.gz VPFKXQPGMUEDNR-RNFRBKRXSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])c1ccncc1 57936345 168327894 /nfs/dbraw/zinc/32/78/94/168327894.db2.gz UPKUJFSHFIKEEF-HTRCEHHLSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1CCC[NH2+]1 82409484 168327931 /nfs/dbraw/zinc/32/79/31/168327931.db2.gz XHUBIECCHFNXIA-RITPCOANSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1CCCC[NH2+]1 82405958 168328063 /nfs/dbraw/zinc/32/80/63/168328063.db2.gz VPFKXQPGMUEDNR-RQJHMYQMSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H](C(=O)[O-])N(C)c1cc[nH+]cc1N 43629747 168328091 /nfs/dbraw/zinc/32/80/91/168328091.db2.gz HXEWKUAANLDSLA-LURJTMIESA-N 0 0 195.222 0.573 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1CC[NH2+]C1 82409506 168328113 /nfs/dbraw/zinc/32/81/13/168328113.db2.gz DHBUZOSQVSZMGF-PHDIDXHHSA-N 0 0 143.186 0.317 10 0 ACAERN C[C@@H](C(=O)[O-])C1=[NH+]CCN1C 82406419 168328116 /nfs/dbraw/zinc/32/81/16/168328116.db2.gz JQXKASATTFZAQF-RXMQYKEDSA-N 0 0 156.185 0.051 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]1CCC[NH2+]1 82409486 168328151 /nfs/dbraw/zinc/32/81/51/168328151.db2.gz XHUBIECCHFNXIA-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H](C(=O)[O-])C1C[NH+](C)C1 82839377 168328193 /nfs/dbraw/zinc/32/81/93/168328193.db2.gz MNJBAWHHDYLWQJ-RXMQYKEDSA-N 0 0 143.186 0.269 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1[NH2+]CCc2nc[nH]c21 82389872 168328202 /nfs/dbraw/zinc/32/82/02/168328202.db2.gz PEDOYYOROYDVCI-VDTYLAMSSA-N 0 0 195.222 0.317 10 0 ACAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1CCSC1 37175339 168328245 /nfs/dbraw/zinc/32/82/45/168328245.db2.gz KGNRVFAVSNNQNN-NKWVEPMBSA-N 0 0 189.280 0.897 10 0 ACAERN C[C@@H](C(=O)[O-])[N@H+](C)C1CCOCC1 36321821 168328251 /nfs/dbraw/zinc/32/82/51/168328251.db2.gz IBXSLZUVSRCTEJ-ZETCQYMHSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])c1cccnc1 57936323 168328354 /nfs/dbraw/zinc/32/83/54/168328354.db2.gz IODUQCWTQQRCJQ-HTRCEHHLSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC=C[C@@H]1CN 75413938 168328466 /nfs/dbraw/zinc/32/84/66/168328466.db2.gz HFPYXYHOTKCIOB-JGVFFNPUSA-N 0 0 184.239 0.049 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]1CSCC[N@@H+]1C 82390773 168328553 /nfs/dbraw/zinc/32/85/53/168328553.db2.gz LPNJNGKJDYNZRH-RQJHMYQMSA-N 0 0 189.280 0.754 10 0 ACAERN C[C@@H](C(F)F)[C@@H]([NH3+])C(=O)[O-] 5675078 168328788 /nfs/dbraw/zinc/32/87/88/168328788.db2.gz JITMBQBFCHBXQH-PWNYCUMCSA-N 0 0 153.128 0.300 10 0 ACAERN C[C@@H](C(N)=O)N1CC(C(F)(F)F)C1 306265080 168329175 /nfs/dbraw/zinc/32/91/75/168329175.db2.gz CUHUZNVGVNXWIG-BYPYZUCNSA-N 0 0 196.172 0.354 10 0 ACAERN C[C@@H](C(N)=S)n1ccnc1 43514793 168329189 /nfs/dbraw/zinc/32/91/89/168329189.db2.gz QUEVPQAVOAXWQB-YFKPBYRVSA-N 0 0 155.226 0.730 10 0 ACAERN C[C@@H](C(N)=O)c1ccc(N)cc1 39297454 168329368 /nfs/dbraw/zinc/32/93/68/168329368.db2.gz YVUJUJYBPUQLQU-ZCFIWIBFSA-N 0 0 164.208 0.858 10 0 ACAERN C[C@@H](C(N)=O)n1ccnc1C1CC1 82735039 168329429 /nfs/dbraw/zinc/32/94/29/168329429.db2.gz XBBJMSFERYUCIT-LURJTMIESA-N 0 0 179.223 0.807 10 0 ACAERN C[C@@H](C(N)=O)N(C)c1ccc(O)cc1 33432878 168329439 /nfs/dbraw/zinc/32/94/39/168329439.db2.gz WUPYIIKXMFGCDF-ZETCQYMHSA-N 0 0 194.234 0.702 10 0 ACAERN C[C@@H](C(N)=O)N(C)c1ccccc1N 50014916 168329571 /nfs/dbraw/zinc/32/95/71/168329571.db2.gz JBVOFJGXMLCEAA-ZETCQYMHSA-N 0 0 193.250 0.579 10 0 ACAERN C[C@@H](C(N)=O)N1CCC[C@@H]1CF 307251496 168329573 /nfs/dbraw/zinc/32/95/73/168329573.db2.gz QNTQEDWFXNDJCU-NKWVEPMBSA-N 0 0 174.219 0.294 10 0 ACAERN C[C@@H](C(N)=S)N(C)CC(F)F 45147182 168329674 /nfs/dbraw/zinc/32/96/74/168329674.db2.gz FUFNRDDDTMOZIV-BYPYZUCNSA-N 0 0 182.239 0.858 10 0 ACAERN C[C@@H](C(F)F)[C@H]([NH3+])C(=O)[O-] 5675032 168329749 /nfs/dbraw/zinc/32/97/49/168329749.db2.gz JITMBQBFCHBXQH-GBXIJSLDSA-N 0 0 153.128 0.300 10 0 ACAERN C[C@@H](C(N)=O)n1cc[nH]c1=S 35795845 168329806 /nfs/dbraw/zinc/32/98/06/168329806.db2.gz CXLHXCHWGJQDAM-BYPYZUCNSA-N 0 0 171.225 0.592 10 0 ACAERN C[C@@H](C(N)=O)N(C)c1cccc(N)c1 41022948 168329838 /nfs/dbraw/zinc/32/98/38/168329838.db2.gz XAPGLBPTIOXBHQ-ZETCQYMHSA-N 0 0 193.250 0.579 10 0 ACAERN C[C@@H](C(=O)[O-])n1c[nH+]c2c1NCCC2 106492747 168330103 /nfs/dbraw/zinc/33/01/03/168330103.db2.gz OJOPSTISUNDDTI-LURJTMIESA-N 0 0 195.222 0.887 10 0 ACAERN C[C@@H](C(N)=S)N(C)C(=O)C1CC1 45146150 168330136 /nfs/dbraw/zinc/33/01/36/168330136.db2.gz PEXWCVFXEUHQEK-YFKPBYRVSA-N 0 0 186.280 0.529 10 0 ACAERN C[C@@H](C(=O)[O-])c1nc(C[NH3+])cs1 83341151 168330165 /nfs/dbraw/zinc/33/01/65/168330165.db2.gz IWXJFYHSTNRCSJ-SCSAIBSYSA-N 0 0 186.236 0.790 10 0 ACAERN C[C@@H](C(N)=O)N1CCC[C@H]1CF 307251495 168330195 /nfs/dbraw/zinc/33/01/95/168330195.db2.gz QNTQEDWFXNDJCU-BQBZGAKWSA-N 0 0 174.219 0.294 10 0 ACAERN C[C@@H](C(N)=S)n1cccn1 43514789 168330454 /nfs/dbraw/zinc/33/04/54/168330454.db2.gz ZQYZXDORWYIDAX-YFKPBYRVSA-N 0 0 155.226 0.730 10 0 ACAERN C[C@@H](C(N)=S)n1cncn1 43514791 168330465 /nfs/dbraw/zinc/33/04/65/168330465.db2.gz SDCHQMXIUYLMOL-BYPYZUCNSA-N 0 0 156.214 0.125 10 0 ACAERN C[C@@H](C1CC1)N(O)C(N)=O 13762915 168330712 /nfs/dbraw/zinc/33/07/12/168330712.db2.gz ONTFHZFXGFXPJM-BYPYZUCNSA-N 0 0 144.174 0.555 10 0 ACAERN C[C@@H](C1CC1)n1c(N)cc(=O)[nH]c1=O 35733764 168331066 /nfs/dbraw/zinc/33/10/66/168331066.db2.gz GOGNUNDHBGZPME-YFKPBYRVSA-N 0 0 195.222 0.090 10 0 ACAERN C[C@@H](C1CC1)N(C)C(N)=S 36785480 168331093 /nfs/dbraw/zinc/33/10/93/168331093.db2.gz GGWRSAIOOZTJGU-YFKPBYRVSA-N 0 0 158.270 0.960 10 0 ACAERN C[C@@H](C1CC1)n1[nH]c(=O)cc1N 48611114 168331574 /nfs/dbraw/zinc/33/15/74/168331574.db2.gz NXTZGUYXMNWTBT-YFKPBYRVSA-N 0 0 167.212 0.730 10 0 ACAERN C[C@@H](C1CC1)n1[n-]c(C[NH3+])cc1=O 82635169 168332016 /nfs/dbraw/zinc/33/20/16/168332016.db2.gz NYOOBGTVGHYOHE-LURJTMIESA-N 0 0 181.239 0.332 10 0 ACAERN C[C@@H](C1CC1)N1CCC(=O)C1=O 49646946 168332027 /nfs/dbraw/zinc/33/20/27/168332027.db2.gz UAYZHUKFASVHKT-LURJTMIESA-N 0 0 167.208 0.586 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@H+](C)C1CC1 35752498 168333271 /nfs/dbraw/zinc/33/32/71/168333271.db2.gz OBYKBSDZJVRSDC-LURJTMIESA-N 0 0 157.213 0.944 10 0 ACAERN C[C@@H](CC(=O)[O-])C[NH+]1CCOCC1 76581270 168333365 /nfs/dbraw/zinc/33/33/65/168333365.db2.gz KZEHWZHHVDFJTM-QMMMGPOBSA-N 0 0 187.239 0.429 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@H+](CCO)C1CC1 42480073 168333999 /nfs/dbraw/zinc/33/39/99/168333999.db2.gz PMWNGAMKGCPNCS-ZETCQYMHSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H](CC(=O)[O-])C(N)=[NH2+] 33992090 168334016 /nfs/dbraw/zinc/33/40/16/168334016.db2.gz FLHIYKZNJRPIFZ-VKHMYHEASA-N 0 0 130.147 0.033 10 0 ACAERN C[C@@H](CC(=O)[O-])C1=[NH+]CCN1C 82401063 168334270 /nfs/dbraw/zinc/33/42/70/168334270.db2.gz GBEQIMGBOQFKJJ-LURJTMIESA-N 0 0 170.212 0.441 10 0 ACAERN C[C@@H](CC(=O)[O-])C1=[NH+]CCCN1C 82393294 168334363 /nfs/dbraw/zinc/33/43/63/168334363.db2.gz FNSOEPJGUCWLMZ-ZETCQYMHSA-N 0 0 184.239 0.831 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@H+](C)CCN(C)C 49806295 168334391 /nfs/dbraw/zinc/33/43/91/168334391.db2.gz YUCDXQIZLZGESU-QMMMGPOBSA-N 0 0 188.271 0.343 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+](C)C[C@@H](C)O 51821610 168334418 /nfs/dbraw/zinc/33/44/18/168334418.db2.gz BQIJYZPFHSBDGV-NKWVEPMBSA-N 0 0 175.228 0.162 10 0 ACAERN C[C@@H](CC(N)=S)NC(=O)C1CC1 50390222 168334790 /nfs/dbraw/zinc/33/47/90/168334790.db2.gz IBURRVOIMLKVGG-YFKPBYRVSA-N 0 0 186.280 0.577 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCOC[C@H]1C 35777134 168334853 /nfs/dbraw/zinc/33/48/53/168334853.db2.gz VLIUTESNTYQYIB-JGVFFNPUSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCC[C@H](O)C1 42469138 168334906 /nfs/dbraw/zinc/33/49/06/168334906.db2.gz NJFCWROALXDYOY-YUMQZZPRSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCCOCC1 61919488 168335020 /nfs/dbraw/zinc/33/50/20/168335020.db2.gz PGZHBFYXZMVCJB-QMMMGPOBSA-N 0 0 187.239 0.572 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCNC[C@H]1C 54372012 168335084 /nfs/dbraw/zinc/33/50/84/168335084.db2.gz OFXIYPFYDHQGTR-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH+]1CCC(=O)CC1 41671662 168335202 /nfs/dbraw/zinc/33/52/02/168335202.db2.gz GBCMLJNYBNDJMA-ZETCQYMHSA-N 0 0 185.223 0.515 10 0 ACAERN C[C@@H](CC(=O)[O-])SCC[NH3+] 41049147 168335264 /nfs/dbraw/zinc/33/52/64/168335264.db2.gz GYCUGHGNCMGICI-YFKPBYRVSA-N 0 0 163.242 0.542 10 0 ACAERN C[C@@H](CC(N)=S)n1cncn1 48248889 168335286 /nfs/dbraw/zinc/33/52/86/168335286.db2.gz PHFWHTRDTIPGPA-YFKPBYRVSA-N 0 0 170.241 0.515 10 0 ACAERN C[C@@H](CC(F)(F)F)[C@@H]([NH3+])C(=O)[O-] 196041582 168335331 /nfs/dbraw/zinc/33/53/31/168335331.db2.gz IISHLMOFSAYIEX-IUYQGCFVSA-N 0 0 185.145 0.987 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH+]1CCC(O)CC1 35750914 168335442 /nfs/dbraw/zinc/33/54/42/168335442.db2.gz KYHNACMPUHBBAX-ZETCQYMHSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H](CC(=O)[O-])[C@@H]1CC[NH2+]C1 82406004 168335558 /nfs/dbraw/zinc/33/55/58/168335558.db2.gz ACFGQANPPMQVNC-NKWVEPMBSA-N 0 0 157.213 0.707 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+][C@@H]1C[C@@H]1C 52278764 168335693 /nfs/dbraw/zinc/33/56/93/168335693.db2.gz CAYVZIYPXJRHNF-LYFYHCNISA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCO[C@H](C)C1 35751509 168335841 /nfs/dbraw/zinc/33/58/41/168335841.db2.gz GDAMGGMKLUHBAW-JGVFFNPUSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]CCN(C)C 35748603 168335955 /nfs/dbraw/zinc/33/59/55/168335955.db2.gz ZFFCFZBNHKWENH-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN C[C@@H](CC(N)=O)C(=O)N1CCCCC1 49811891 168336037 /nfs/dbraw/zinc/33/60/37/168336037.db2.gz BMCPQHNJBGFMRW-QMMMGPOBSA-N 0 0 198.266 0.510 10 0 ACAERN C[C@@H](CC(=O)[O-])Nc1[nH+]ccn1C 50605061 168336158 /nfs/dbraw/zinc/33/61/58/168336158.db2.gz MRMCUUYVHAKWBE-LURJTMIESA-N 0 0 183.211 0.695 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]C(C)(C)CO 35750009 168336270 /nfs/dbraw/zinc/33/62/70/168336270.db2.gz RRQSPUIMSWTGPS-LURJTMIESA-N 0 0 175.228 0.210 10 0 ACAERN C[C@@H](CC(=O)[O-])[C@H]1CC[NH2+]C1 82406006 168336315 /nfs/dbraw/zinc/33/63/15/168336315.db2.gz ACFGQANPPMQVNC-BQBZGAKWSA-N 0 0 157.213 0.707 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+][C@H]1C[C@@H]1C 52278760 168336337 /nfs/dbraw/zinc/33/63/37/168336337.db2.gz CAYVZIYPXJRHNF-ACZMJKKPSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H](CC(F)(F)F)[C@H]([NH3+])C(=O)[O-] 167883028 168336407 /nfs/dbraw/zinc/33/64/07/168336407.db2.gz IISHLMOFSAYIEX-IMJSIDKUSA-N 0 0 185.145 0.987 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH+]1CCSCC1 35752211 168336419 /nfs/dbraw/zinc/33/64/19/168336419.db2.gz QXWBRASWTCYYBY-ZETCQYMHSA-N 0 0 189.280 0.898 10 0 ACAERN C[C@@H](CCC(=O)[O-])[N@@H+]1CC[C@H](O)C1 61710782 168337152 /nfs/dbraw/zinc/33/71/52/168337152.db2.gz JVUAVCCRXNCNHI-YUMQZZPRSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H](CCCC[NH3+])C(=O)[O-] 34153285 168337410 /nfs/dbraw/zinc/33/74/10/168337410.db2.gz OSWFAPORICMGLT-LURJTMIESA-N 0 0 145.202 0.836 10 0 ACAERN C[C@@H](CCC(=O)[O-])[N@@H+](C)C[C@@H](C)O 51821704 168337477 /nfs/dbraw/zinc/33/74/77/168337477.db2.gz JIEYBTCXRZHPPX-JGVFFNPUSA-N 0 0 189.255 0.552 10 0 ACAERN C[C@@H](CCC(=O)[O-])SCC[NH3+] 50956043 168338157 /nfs/dbraw/zinc/33/81/57/168338157.db2.gz CZMQDRLAWVYSLO-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN C[C@@H](CCS(C)(=O)=O)[C@@H](C)O 43658705 168338796 /nfs/dbraw/zinc/33/87/96/168338796.db2.gz YXTIODRJKDHKJO-NKWVEPMBSA-N 0 0 180.269 0.438 10 0 ACAERN C[C@@H](CC[NH3+])[P@@H](=O)[O-] 13742898 168339043 /nfs/dbraw/zinc/33/90/43/168339043.db2.gz RZRFDYWPDLJLMD-BYPYZUCNSA-N 0 0 137.119 0.191 10 0 ACAERN C[C@@H](CF)C[C@H]([NH3+])C(=O)[O-] 6468891 168339243 /nfs/dbraw/zinc/33/92/43/168339243.db2.gz FHOARJRQRXAPOF-UHNVWZDZSA-N 0 0 149.165 0.394 10 0 ACAERN C[C@@H](CCO)[C@@H](C)O 34266059 168339729 /nfs/dbraw/zinc/33/97/29/168339729.db2.gz WOHXXIWTEHLCQK-NTSWFWBYSA-N 0 0 118.176 0.386 10 0 ACAERN C[C@@H](CC[NH3+])n1cc(C(=O)[O-])cn1 20313388 168339913 /nfs/dbraw/zinc/33/99/13/168339913.db2.gz DYONQYQGKMZUDY-LURJTMIESA-N 0 0 183.211 0.491 10 0 ACAERN C[C@@H](CC[NH3+])[P@@](C)(=O)[O-] 13742938 168340067 /nfs/dbraw/zinc/34/00/67/168340067.db2.gz CCFBFTKQKRGULP-YFKPBYRVSA-N 0 0 151.146 0.624 10 0 in-vivo ACAERN C[C@@H](CC[NH+]1CCOCC1)C(=O)[O-] 83822505 168340072 /nfs/dbraw/zinc/34/00/72/168340072.db2.gz CIRHPAJGEBJFNF-QMMMGPOBSA-N 0 0 187.239 0.429 10 0 ACAERN C[C@@H](CF)C[C@@H]([NH3+])C(=O)[O-] 6468892 168340302 /nfs/dbraw/zinc/34/03/02/168340302.db2.gz FHOARJRQRXAPOF-RFZPGFLSSA-N 0 0 149.165 0.394 10 0 ACAERN C[C@@H](C[NH+](C)C)NC(=S)[S-] 33649412 168340800 /nfs/dbraw/zinc/34/08/00/168340800.db2.gz OUZPRJADQOPFJN-YFKPBYRVSA-N 0 0 178.326 0.741 10 0 ACAERN C[C@@H](C[N@H+](C)CCN(C)C)C(=O)[O-] 42705207 168341083 /nfs/dbraw/zinc/34/10/83/168341083.db2.gz VSVJJHRULMVDRD-QMMMGPOBSA-N 0 0 188.271 0.201 10 0 ACAERN C[C@]1(c2n[nH]c(=O)[n-]2)CCCC[C@H]1[NH3+] 135666518 343966604 /nfs/dbraw/zinc/96/66/04/343966604.db2.gz UGDSRWFWIOSWDG-MUWHJKNJSA-N 0 0 196.254 0.257 10 0 ACAERN C[C@@H](C[NH3+])C[P@@H](=O)[O-] 13742902 168343960 /nfs/dbraw/zinc/34/39/60/168343960.db2.gz XYDCKPSWUYIZGR-BYPYZUCNSA-N 0 0 137.119 0.048 10 0 ACAERN C[C@@H](C[NH3+])Cn1cc(C(=O)[O-])cn1 20313394 168344278 /nfs/dbraw/zinc/34/42/78/168344278.db2.gz GRBITJDZYZYPEE-LURJTMIESA-N 0 0 183.211 0.176 10 0 ACAERN C[C@@H](C[NH3+])OC(C)(C)C(=O)[O-] 17533278 168344601 /nfs/dbraw/zinc/34/46/01/168344601.db2.gz LWKYSTHTMLMVIY-YFKPBYRVSA-N 0 0 161.201 0.213 10 0 ACAERN C[C@@H](CN)[N@@H+]1CCC[C@H](C(=O)[O-])C1 58006918 168345136 /nfs/dbraw/zinc/34/51/36/168345136.db2.gz GVKKBXNGHTVGMP-YUMQZZPRSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@@H](C[NH3+])N1CCC(C(=O)[O-])CC1 58006778 168345774 /nfs/dbraw/zinc/34/57/74/168345774.db2.gz CZKKUJAMHJCSHB-ZETCQYMHSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@@H](CN1CCCC1=O)C(N)=S 36678134 168346361 /nfs/dbraw/zinc/34/63/61/168346361.db2.gz ZIDBCVUXLIQJDS-LURJTMIESA-N 0 0 186.280 0.531 10 0 ACAERN C[C@@H](CN1CCCC1)[NH2+]CC(=O)[O-] 49180172 168346391 /nfs/dbraw/zinc/34/63/91/168346391.db2.gz IZVCVYMOEGBTPB-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN C[C@@H](C[NH+]1CCC(=O)CC1)C(=O)[O-] 41671674 168346450 /nfs/dbraw/zinc/34/64/50/168346450.db2.gz LIVOUZPEJMCGHM-ZETCQYMHSA-N 0 0 185.223 0.372 10 0 ACAERN C[C@@H](C[N@@H+]1CCCOCC1)C(=O)[O-] 61919496 168346563 /nfs/dbraw/zinc/34/65/63/168346563.db2.gz CSHYJAYEDZAQOS-QMMMGPOBSA-N 0 0 187.239 0.429 10 0 ACAERN C[C@@H](C[NH+]1CCC(O)CC1)C(=O)[O-] 35759244 168346674 /nfs/dbraw/zinc/34/66/74/168346674.db2.gz XPTFVBCSKXDMFB-ZETCQYMHSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](C[N@@H+]1CCC[C@H](O)C1)C(=O)[O-] 42469144 168346682 /nfs/dbraw/zinc/34/66/82/168346682.db2.gz ZWAIBKPYBBJNLF-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](C[NH3+])c1nc(C(=O)[O-])cs1 11886299 168346993 /nfs/dbraw/zinc/34/69/93/168346993.db2.gz QLJSYWNZSFSVLJ-BYPYZUCNSA-N 0 0 186.236 0.904 10 0 ACAERN C[C@@H](C[NH+]1CCSCC1)C(=O)[O-] 35759484 168347124 /nfs/dbraw/zinc/34/71/24/168347124.db2.gz LLRAKEARTHFUQF-ZETCQYMHSA-N 0 0 189.280 0.756 10 0 ACAERN C[C@@H](C[NH3+])n1cc([O-])cn1 82410035 168347135 /nfs/dbraw/zinc/34/71/35/168347135.db2.gz AJCUMNGJGKZYRA-YFKPBYRVSA-N 0 0 141.174 0.108 10 0 ACAERN C[C@@H](CN1CCOC1=O)C(N)=S 36678620 168347235 /nfs/dbraw/zinc/34/72/35/168347235.db2.gz BJGPINDYFOPTNZ-YFKPBYRVSA-N 0 0 188.252 0.361 10 0 ACAERN C[C@@H](CN1CCC[C@H]([NH3+])C1)C(=O)[O-] 41029076 168347388 /nfs/dbraw/zinc/34/73/88/168347388.db2.gz YPOFHBLEHUSTIA-YUMQZZPRSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@@H](C[N@@H+]1CCC[C@@H]1CO)C(=O)[O-] 42433098 168347490 /nfs/dbraw/zinc/34/74/90/168347490.db2.gz KYCMZWQOCVFQIM-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](C[NH+]1CCC1)C(=O)[O-] 108281414 168347597 /nfs/dbraw/zinc/34/75/97/168347597.db2.gz YHNXKWGSKGHMLH-LURJTMIESA-N 0 0 143.186 0.413 10 0 ACAERN C[C@@H](CNN)C(F)(F)F 96663615 168347844 /nfs/dbraw/zinc/34/78/44/168347844.db2.gz ULTAKUKHKGKZMN-VKHMYHEASA-N 0 0 142.124 0.648 10 0 ACAERN C[C@@H](C[NH2+]CCn1ccnc1)C(=O)[O-] 42541351 168347930 /nfs/dbraw/zinc/34/79/30/168347930.db2.gz DFQMJKQBVXRCQU-QMMMGPOBSA-N 0 0 197.238 0.193 10 0 ACAERN C[C@@H](C[NH2+]C[C@H]1CCCO1)C(=O)[O-] 35758193 168348005 /nfs/dbraw/zinc/34/80/05/168348005.db2.gz XHLKAMRRSGOJCO-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H](C[NH2+]CCCC(=O)[O-])N(C)C 45107533 168348131 /nfs/dbraw/zinc/34/81/31/168348131.db2.gz QMNFBPBNGONGPV-QMMMGPOBSA-N 0 0 188.271 0.391 10 0 ACAERN C[C@@H](CNN)NC(=O)OC(C)(C)C 19171645 168348139 /nfs/dbraw/zinc/34/81/39/168348139.db2.gz QUWZDXIAJJJXFR-LURJTMIESA-N 0 0 189.259 0.363 10 0 ACAERN C[C@@H](C[NH2+]C1CC1)C(=O)[O-] 35757358 168348275 /nfs/dbraw/zinc/34/82/75/168348275.db2.gz NKCZNPHEDJXHCU-YFKPBYRVSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H](CO)CO[C@H]1CCCO1 166565669 168348409 /nfs/dbraw/zinc/34/84/09/168348409.db2.gz QUQPOXQBSBPDMV-YUMQZZPRSA-N 0 0 160.213 0.768 10 0 ACAERN C[C@@H](CNN)Nc1ccccc1 75546922 168348478 /nfs/dbraw/zinc/34/84/78/168348478.db2.gz JEWBUIPBMDBULU-QMMMGPOBSA-N 0 0 165.240 0.950 10 0 ACAERN C[C@@H](C[NH2+]CCC(=O)[O-])N(C)C 45107511 168348512 /nfs/dbraw/zinc/34/85/12/168348512.db2.gz OCVLRINSPRLUMM-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN C[C@@H](C[NH2+][C@@H]1CCN(C)C1)C(=O)[O-] 42546803 168348549 /nfs/dbraw/zinc/34/85/49/168348549.db2.gz JJGUHNGCTZHWGN-JGVFFNPUSA-N 0 0 186.255 0.001 10 0 ACAERN C[C@@H](CNc1ccccc1)NN 19167942 168348561 /nfs/dbraw/zinc/34/85/61/168348561.db2.gz HPTKLXAVNOWLOC-QMMMGPOBSA-N 0 0 165.240 0.950 10 0 ACAERN C[C@@H](C[NH2+]C[C@@H](C)N(C)C)C(=O)[O-] 45107556 168348689 /nfs/dbraw/zinc/34/86/89/168348689.db2.gz HKLIZWUMCRLSJB-JGVFFNPUSA-N 0 0 188.271 0.247 10 0 ACAERN C[C@@H](CO)COC[C@@H]1CO1 148116793 168348698 /nfs/dbraw/zinc/34/86/98/168348698.db2.gz UEOODQANEOVMSN-NKWVEPMBSA-N 0 0 146.186 0.030 10 0 ACAERN C[C@@H](C[NH2+]CCn1cccn1)C(=O)[O-] 42540762 168348719 /nfs/dbraw/zinc/34/87/19/168348719.db2.gz TYTUQMNRQFUDFP-QMMMGPOBSA-N 0 0 197.238 0.193 10 0 ACAERN C[C@@H](C[NH2+]C1CCC1)C(=O)[O-] 52210066 168348844 /nfs/dbraw/zinc/34/88/44/168348844.db2.gz GHYDHZCCHBSJRS-LURJTMIESA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H](CNc1[nH+]ccn1C)C(=O)[O-] 54334403 168349012 /nfs/dbraw/zinc/34/90/12/168349012.db2.gz OUPWZUVYDRQQQH-LURJTMIESA-N 0 0 183.211 0.553 10 0 ACAERN C[C@@H](C[NH2+]C[C@@H](C)C(=O)[O-])N(C)C 45107559 168349055 /nfs/dbraw/zinc/34/90/55/168349055.db2.gz HKLIZWUMCRLSJB-SFYZADRCSA-N 0 0 188.271 0.247 10 0 ACAERN C[C@@H](C[NH2+]C[C@H](C)N(C)C)C(=O)[O-] 45107558 168349165 /nfs/dbraw/zinc/34/91/65/168349165.db2.gz HKLIZWUMCRLSJB-YUMQZZPRSA-N 0 0 188.271 0.247 10 0 ACAERN C[C@@H](C[NH2+][C@H]1CCN(C)C1)C(=O)[O-] 42546809 168349217 /nfs/dbraw/zinc/34/92/17/168349217.db2.gz JJGUHNGCTZHWGN-YUMQZZPRSA-N 0 0 186.255 0.001 10 0 ACAERN C[C@@H](CO)COC[C@H]1CO1 148117097 168349239 /nfs/dbraw/zinc/34/92/39/168349239.db2.gz UEOODQANEOVMSN-BQBZGAKWSA-N 0 0 146.186 0.030 10 0 ACAERN C[C@@H](C[NH2+]C[C@@H]1CCCO1)C(=O)[O-] 35758190 168349251 /nfs/dbraw/zinc/34/92/51/168349251.db2.gz XHLKAMRRSGOJCO-YUMQZZPRSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@H](CNO)NC(=O)OC(C)(C)C 39091117 168349256 /nfs/dbraw/zinc/34/92/56/168349256.db2.gz SXFWEQYWMPPUCM-LURJTMIESA-N 0 0 190.243 0.878 10 0 ACAERN C[C@@H](C[NH2+]C(C)(C)CO)C(=O)[O-] 35758981 168349285 /nfs/dbraw/zinc/34/92/85/168349285.db2.gz HVRIIPPWKRKGBC-LURJTMIESA-N 0 0 175.228 0.068 10 0 ACAERN C[C@@H](CO)C1(C)OCCO1 39268889 168349355 /nfs/dbraw/zinc/34/93/55/168349355.db2.gz MQHNVJKNWMASJO-LURJTMIESA-N 0 0 146.186 0.378 10 0 ACAERN C[C@@H](CNN)c1cccnc1 96663687 168349414 /nfs/dbraw/zinc/34/94/14/168349414.db2.gz HBBDVNCYRNXKOI-ZETCQYMHSA-N 0 0 151.213 0.648 10 0 ACAERN C[C@@H](CO)CO[C@@H]1CCCO1 166565444 168349420 /nfs/dbraw/zinc/34/94/20/168349420.db2.gz QUQPOXQBSBPDMV-JGVFFNPUSA-N 0 0 160.213 0.768 10 0 ACAERN C[C@@H](CNC(=O)OC(C)(C)C)ON 32008224 168349501 /nfs/dbraw/zinc/34/95/01/168349501.db2.gz HHUKKAGQHZSBBF-LURJTMIESA-N 0 0 190.243 0.790 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1ccn(C)c1 334945771 168349870 /nfs/dbraw/zinc/34/98/70/168349870.db2.gz WWSDVHMQRQNNNO-QMMMGPOBSA-N 0 0 196.250 0.478 10 0 ACAERN C[C@@H](CO)N(C)C(=O)C1=CCCC1 334263613 168350008 /nfs/dbraw/zinc/35/00/08/168350008.db2.gz WJSDOIGMNHZMQL-QMMMGPOBSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H](CO)NCC(F)F 37755888 168350522 /nfs/dbraw/zinc/35/05/22/168350522.db2.gz BWTKPEDRMFCXGM-BYPYZUCNSA-N 0 0 139.145 0.222 10 0 ACAERN C[C@@H](CO)NC(=O)c1cccc(O)c1 35609170 168350618 /nfs/dbraw/zinc/35/06/18/168350618.db2.gz RITWHGVATRMOPL-ZETCQYMHSA-N 0 0 195.218 0.503 10 0 ACAERN C[C@@H](CO)NC(=O)c1ccc(O)cc1 35608899 168350729 /nfs/dbraw/zinc/35/07/29/168350729.db2.gz VIGMGQTZMIIPAR-ZETCQYMHSA-N 0 0 195.218 0.503 10 0 ACAERN C[C@@H](CO)NC(=O)N1CC[C@@H](C)C1 307205996 168350733 /nfs/dbraw/zinc/35/07/33/168350733.db2.gz HCHMTXVUMNUEGZ-SFYZADRCSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@@H](CO)NC(=O)c1cccc(N)c1 35599229 168350886 /nfs/dbraw/zinc/35/08/86/168350886.db2.gz WXVJXPHWVYMRGN-ZETCQYMHSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@@H](CO)NC(=O)Cc1ccccn1 35609177 168350930 /nfs/dbraw/zinc/35/09/30/168350930.db2.gz YQOFLIPOCHDXSD-QMMMGPOBSA-N 0 0 194.234 0.121 10 0 ACAERN C[C@@H](CO)N1C(=O)CCCCC1=O 40620216 168351056 /nfs/dbraw/zinc/35/10/56/168351056.db2.gz KPNHBQDBNSIMRR-ZETCQYMHSA-N 0 0 185.223 0.296 10 0 ACAERN C[C@@H](CO)[NH2+][C@@H]1CCCc2n[nH]cc21 306328832 168351063 /nfs/dbraw/zinc/35/10/63/168351063.db2.gz NTRBIUKEFOHTHW-IONNQARKSA-N 0 0 195.266 0.758 10 0 ACAERN C[C@@H](CO)NCC(F)(F)F 35604185 168351459 /nfs/dbraw/zinc/35/14/59/168351459.db2.gz CIKVSEDOCBNPGF-BYPYZUCNSA-N 0 0 157.135 0.519 10 0 ACAERN C[C@@H](CO)NC(=O)c1cc(F)c[nH]1 307135482 168351474 /nfs/dbraw/zinc/35/14/74/168351474.db2.gz QZXXODNYCSPXQW-YFKPBYRVSA-N 0 0 186.186 0.264 10 0 ACAERN C[C@@H](CO)N(C)c1ccccn1 135571660 168351479 /nfs/dbraw/zinc/35/14/79/168351479.db2.gz WRIFQWUHYZYFNE-QMMMGPOBSA-N 0 0 166.224 0.899 10 0 ACAERN C[C@@H](CO)NC(=O)c1ccccc1N 35599237 168351633 /nfs/dbraw/zinc/35/16/33/168351633.db2.gz BPTVGPHRTVRXCI-ZETCQYMHSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1cc[nH]c1 308268883 168351639 /nfs/dbraw/zinc/35/16/39/168351639.db2.gz QZOLPVPQICWOFT-ZETCQYMHSA-N 0 0 182.223 0.468 10 0 ACAERN C[C@@H](C[C@@H]([NH3+])C(N)=O)c1ccccc1 49832812 168351990 /nfs/dbraw/zinc/35/19/90/168351990.db2.gz KSFUFGJUBWJYQV-WCBMZHEXSA-N 0 0 192.262 0.993 10 0 ACAERN C[C@@H](CO)Nc1cc[nH+]cc1 34016796 168352024 /nfs/dbraw/zinc/35/20/24/168352024.db2.gz MQBAKNLPIFKEPG-ZETCQYMHSA-N 0 0 152.197 0.874 10 0 ACAERN C[C@@H](CO)S[C@@H]1CCCNC1=O 307724888 168352129 /nfs/dbraw/zinc/35/21/29/168352129.db2.gz ZWJVBZPHCUKNCE-NKWVEPMBSA-N 0 0 189.280 0.379 10 0 ACAERN C[C@@H](COc1cccc(N)c1)C(N)=O 37226655 168352272 /nfs/dbraw/zinc/35/22/72/168352272.db2.gz JSCWKVCGNHFIRH-ZETCQYMHSA-N 0 0 194.234 0.769 10 0 ACAERN C[C@@H](CO)c1ncccn1 39052368 168352375 /nfs/dbraw/zinc/35/23/75/168352375.db2.gz KQWJFDFWXBPVLD-LURJTMIESA-N 0 0 138.170 0.572 10 0 ACAERN C[C@@H](C[C@H]([NH3+])C(N)=O)c1ccccc1 49832809 168352652 /nfs/dbraw/zinc/35/26/52/168352652.db2.gz KSFUFGJUBWJYQV-WPRPVWTQSA-N 0 0 192.262 0.993 10 0 ACAERN C[C@@H](CO)n1cnc2cncnc21 96311338 168352686 /nfs/dbraw/zinc/35/26/86/168352686.db2.gz RQWGBJVBEQGJFZ-LURJTMIESA-N 0 0 178.195 0.380 10 0 ACAERN C[C@@H](CO)Nc1[nH+]ccn1C 50605837 168352690 /nfs/dbraw/zinc/35/26/90/168352690.db2.gz MJXGGPNHPNFDDS-LURJTMIESA-N 0 0 155.201 0.213 10 0 ACAERN C[C@@H](CO)Nc1cc(Cl)ncn1 48631229 168352743 /nfs/dbraw/zinc/35/27/43/168352743.db2.gz AWCHTPHFSBJJJV-YFKPBYRVSA-N 0 0 187.630 0.923 10 0 ACAERN C[C@@H](CO)S[C@H](C)CO 6020810 168352956 /nfs/dbraw/zinc/35/29/56/168352956.db2.gz DUFCZJRMDGJQRR-OLQVQODUSA-N 0 0 150.243 0.481 10 0 ACAERN C[C@@H](CO)Nc1cccnn1 52816020 168353014 /nfs/dbraw/zinc/35/30/14/168353014.db2.gz SCHNQHMLMSMOCG-LURJTMIESA-N 0 0 153.185 0.269 10 0 ACAERN C[C@@H](C[C@@H](C)[C@H](O)CO)[C@@H](C)O 27656414 168353054 /nfs/dbraw/zinc/35/30/54/168353054.db2.gz PEWTULXJQDARSA-JQCXWYLXSA-N 0 0 176.256 0.383 10 0 ACAERN C[C@@H](CO)Nc1ccncn1 40863087 168353164 /nfs/dbraw/zinc/35/31/64/168353164.db2.gz NFHKNHYNAOMUJJ-LURJTMIESA-N 0 0 153.185 0.269 10 0 ACAERN C[C@@H](CO)Nc1ccnc(Cl)n1 51849505 168353295 /nfs/dbraw/zinc/35/32/95/168353295.db2.gz JBHBOZWDEPQOTK-YFKPBYRVSA-N 0 0 187.630 0.923 10 0 ACAERN C[C@@H](CO)[C@@H](C)CO 34545548 168353329 /nfs/dbraw/zinc/35/33/29/168353329.db2.gz SKQUTIPQJKQFRA-WDSKDSINSA-N 0 0 118.176 0.243 10 0 ACAERN C[C@@H](CO)S[C@H]1CCCNC1=O 307724887 168353597 /nfs/dbraw/zinc/35/35/97/168353597.db2.gz ZWJVBZPHCUKNCE-BQBZGAKWSA-N 0 0 189.280 0.379 10 0 ACAERN C[C@@H](CO)Nc1nsnc1Cl 37372387 168353618 /nfs/dbraw/zinc/35/36/18/168353618.db2.gz RBNSUOXDZFKMSL-VKHMYHEASA-N 0 0 193.659 0.984 10 0 ACAERN C[C@@H](CO)S[C@@H](C)CO 6020809 168353646 /nfs/dbraw/zinc/35/36/46/168353646.db2.gz DUFCZJRMDGJQRR-WDSKDSINSA-N 0 0 150.243 0.481 10 0 ACAERN C[C@@H](Cc1ccccc1N)C(N)=O 83427520 168354102 /nfs/dbraw/zinc/35/41/02/168354102.db2.gz CSMXODFQQXMQFT-ZETCQYMHSA-N 0 0 178.235 0.933 10 0 ACAERN C[C@@H](Cc1cnn(C)c1)[C@@H](C)O 50543713 168354766 /nfs/dbraw/zinc/35/47/66/168354766.db2.gz SYEZQKXZOHTSDY-JGVFFNPUSA-N 0 0 168.240 0.980 10 0 ACAERN C[C@@H](Cc1ccco1)NC(=S)NN 42591452 168355040 /nfs/dbraw/zinc/35/50/40/168355040.db2.gz ZVIFRVIXFCPVRP-LURJTMIESA-N 0 0 199.279 0.548 10 0 ACAERN C[C@@H](Cc1cccc(N)c1)C(N)=O 83427525 168355044 /nfs/dbraw/zinc/35/50/44/168355044.db2.gz ZNDYLPPLFKNPDU-ZETCQYMHSA-N 0 0 178.235 0.933 10 0 ACAERN C[C@@H](Cn1ccnc1)[NH2+]CCC(=O)[O-] 49235525 168355352 /nfs/dbraw/zinc/35/53/52/168355352.db2.gz QBSGXEFDPKZLBV-QMMMGPOBSA-N 0 0 197.238 0.336 10 0 ACAERN C[C@@H](Cn1ccnc1)C(N)=S 36678436 168355501 /nfs/dbraw/zinc/35/55/01/168355501.db2.gz XBTRACJIKCYBBO-LURJTMIESA-N 0 0 169.253 0.805 10 0 ACAERN C[C@@H](F)[C@](C)([NH3+])C(=O)[O-] 104600132 168355602 /nfs/dbraw/zinc/35/56/02/168355602.db2.gz QWJRVLSGBHODPU-WUJLRWPWSA-N 0 0 135.138 0.146 10 0 ACAERN C[C@@H](Cn1ccc(=O)cc1)C(N)=S 57877148 168355745 /nfs/dbraw/zinc/35/57/45/168355745.db2.gz LEHPXMJTWSPUIG-ZETCQYMHSA-N 0 0 196.275 0.771 10 0 ACAERN C[C@@H](F)[C@H]([NH3+])CCC(=O)[O-] 95598283 168355762 /nfs/dbraw/zinc/35/57/62/168355762.db2.gz BRMXCZLHKCLKIJ-RFZPGFLSSA-N 0 0 149.165 0.537 10 0 ACAERN C[C@@H](F)[C@@](C)([NH3+])C(=O)[O-] 39072760 168355999 /nfs/dbraw/zinc/35/59/99/168355999.db2.gz QWJRVLSGBHODPU-NQXXGFSBSA-N 0 0 135.138 0.146 10 0 ACAERN C[C@@H](Cn1cccn1)NC(N)=S 42541408 168356006 /nfs/dbraw/zinc/35/60/06/168356006.db2.gz HLYCKOVWDHHSOU-LURJTMIESA-N 0 0 184.268 0.105 10 0 ACAERN C[C@@H]([NH3+])/C=C/[P@@](=O)([O-])O 29554460 168356020 /nfs/dbraw/zinc/35/60/20/168356020.db2.gz GGTWBHWJKRVHCM-FSSWKIGTSA-N 0 0 151.102 0.025 10 0 ACAERN C[C@@H](Cn1ccnc1)NC(N)=S 49236322 168356063 /nfs/dbraw/zinc/35/60/63/168356063.db2.gz LMIKMFPXVQRWCX-LURJTMIESA-N 0 0 184.268 0.105 10 0 ACAERN C[C@@H](F)[C@@H]([NH3+])CCC(=O)[O-] 95596723 168356204 /nfs/dbraw/zinc/35/62/04/168356204.db2.gz BRMXCZLHKCLKIJ-UHNVWZDZSA-N 0 0 149.165 0.537 10 0 ACAERN C[C@@H](Cn1cccnc1=O)C(N)=S 36678384 168356258 /nfs/dbraw/zinc/35/62/58/168356258.db2.gz CORNROYOQDOBQH-LURJTMIESA-N 0 0 197.263 0.166 10 0 ACAERN C[C@@H](F)CCN1C(=O)N[C@H](C)C1=O 307299175 168356450 /nfs/dbraw/zinc/35/64/50/168356450.db2.gz RFWMXAYDYPRYCX-PHDIDXHHSA-N 0 0 188.202 0.675 10 0 ACAERN C[C@@H](Cn1ncccc1=O)C(N)=S 28109849 168356659 /nfs/dbraw/zinc/35/66/59/168356659.db2.gz BVBHLUPLDQQCEO-LURJTMIESA-N 0 0 197.263 0.166 10 0 ACAERN C[C@@H](Cn1ccccc1=O)C(N)=S 36678396 168356671 /nfs/dbraw/zinc/35/66/71/168356671.db2.gz PVOFPLSLUBAMOL-ZETCQYMHSA-N 0 0 196.275 0.771 10 0 ACAERN C[C@@H](N)C(=O)Oc1ccccc1 49804826 168357096 /nfs/dbraw/zinc/35/70/96/168357096.db2.gz HCRMTRJXSDDOIK-SSDOTTSWSA-N 0 0 165.192 0.939 10 0 ACAERN C[C@@H](N)C(=O)OC1CCOCC1 40991787 168357360 /nfs/dbraw/zinc/35/73/60/168357360.db2.gz IOPDNAZJZMCTLC-ZCFIWIBFSA-N 0 0 173.212 0.056 10 0 ACAERN C[C@@H](N)C(=O)OC[C@H]1CCCCO1 42462844 168357388 /nfs/dbraw/zinc/35/73/88/168357388.db2.gz IATQNBBUTWITLG-HTQZYQBOSA-N 0 0 187.239 0.446 10 0 ACAERN C[C@@H](N)C(=O)OCC(C)(C)C 77261252 168357433 /nfs/dbraw/zinc/35/74/33/168357433.db2.gz SNEZZDIOAQXFRI-ZCFIWIBFSA-N 0 0 159.229 0.923 10 0 ACAERN C[C@@H](N)C(=O)OC[C@@H]1CCCO1 42462865 168357982 /nfs/dbraw/zinc/35/79/82/168357982.db2.gz JCWZBURBPWVWKO-RQJHMYQMSA-N 0 0 173.212 0.056 10 0 ACAERN C[C@@H](N)C(=O)OC[C@H]1CCCO1 42462867 168358129 /nfs/dbraw/zinc/35/81/29/168358129.db2.gz JCWZBURBPWVWKO-RNFRBKRXSA-N 0 0 173.212 0.056 10 0 ACAERN C[C@@H](N)C(=O)OC1CCCC1 42462834 168358147 /nfs/dbraw/zinc/35/81/47/168358147.db2.gz GGCMOWHTLXAHMJ-ZCFIWIBFSA-N 0 0 157.213 0.819 10 0 ACAERN C[C@@H](N)C(=O)OC[C@@H]1CCCCO1 42462842 168358166 /nfs/dbraw/zinc/35/81/66/168358166.db2.gz IATQNBBUTWITLG-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN COC(=O)[C@@H](N)c1cnccc1C 135491587 343964213 /nfs/dbraw/zinc/96/42/13/343964213.db2.gz BOYOQYRVDCFECK-QMMMGPOBSA-N 0 0 180.207 0.563 10 0 ACAERN C[C@@H](N)C(=O)OCC1CCOCC1 52145914 168359173 /nfs/dbraw/zinc/35/91/73/168359173.db2.gz YQINLVOHKHFDJU-SSDOTTSWSA-N 0 0 187.239 0.303 10 0 ACAERN C[C@@H](N)C(=O)OCC1CC1 40396723 168359332 /nfs/dbraw/zinc/35/93/32/168359332.db2.gz VPHUNUDAHCRQAZ-RXMQYKEDSA-N 0 0 143.186 0.287 10 0 ACAERN C[C@@H](N)C(=O)OC1CCC1 50929115 168359425 /nfs/dbraw/zinc/35/94/25/168359425.db2.gz HEEMEYWHDTVJBL-RXMQYKEDSA-N 0 0 143.186 0.429 10 0 ACAERN C[C@@H](N)C(=O)c1ccc(O)cc1O 82873288 168359581 /nfs/dbraw/zinc/35/95/81/168359581.db2.gz VVVHVSBZRFLDMP-RXMQYKEDSA-N 0 0 181.191 0.628 10 0 ACAERN C[C@@H]([NH3+])C([O-])=S 32155854 168359870 /nfs/dbraw/zinc/35/98/70/168359870.db2.gz YXXURDJTDAAEPH-UWTATZPHSA-N 0 0 105.162 0.219 10 0 ACAERN C[C@@H](N)C1=NC(=O)N=N1 38803664 168359976 /nfs/dbraw/zinc/35/99/76/168359976.db2.gz ZSQQKLWVUJRZET-UWTATZPHSA-N 0 0 126.119 0.318 10 0 ACAERN C[C@@H]([NH3+])C1(C(=O)[O-])CCC1 83592040 168360084 /nfs/dbraw/zinc/36/00/84/168360084.db2.gz JAYVIUWVYJBVTB-RXMQYKEDSA-N 0 0 143.186 0.589 10 0 ACAERN C[C@@H](N)C(=O)c1cnccn1 82847301 168360125 /nfs/dbraw/zinc/36/01/25/168360125.db2.gz BLBFYZVVRMUMGO-RXMQYKEDSA-N 0 0 151.169 0.007 10 0 ACAERN C[C@@H](N)C(=O)c1cscn1 82406327 168360310 /nfs/dbraw/zinc/36/03/10/168360310.db2.gz HFMGLYBKDXNDBX-SCSAIBSYSA-N 0 0 156.210 0.673 10 0 ACAERN C[C@@H](N)C(=O)c1cncs1 82406325 168360738 /nfs/dbraw/zinc/36/07/38/168360738.db2.gz BSMSLNWVPZFJFE-SCSAIBSYSA-N 0 0 156.210 0.673 10 0 ACAERN C[C@@H](N)C(=O)c1ccccn1 82408439 168360934 /nfs/dbraw/zinc/36/09/34/168360934.db2.gz DYRDGJARQPZHQN-ZCFIWIBFSA-N 0 0 150.181 0.612 10 0 ACAERN C[C@@H](N)C(=O)c1cncnc1 82840726 168360951 /nfs/dbraw/zinc/36/09/51/168360951.db2.gz YQMDRNUGLUIFOS-RXMQYKEDSA-N 0 0 151.169 0.007 10 0 ACAERN C[C@@H](N)C(=O)c1ccccc1O 82851310 168361255 /nfs/dbraw/zinc/36/12/55/168361255.db2.gz SBFVZTNCLVFCGY-ZCFIWIBFSA-N 0 0 165.192 0.922 10 0 ACAERN C[C@@H]([NH3+])CCc1cc(=O)n(C)[n-]1 105718213 168361479 /nfs/dbraw/zinc/36/14/79/168361479.db2.gz JYUOMFOGJUICCP-ZCFIWIBFSA-N 0 0 169.228 0.406 10 0 ACAERN C[C@@H]([NH3+])CC[P@@H](=O)[O-] 13742906 168361740 /nfs/dbraw/zinc/36/17/40/168361740.db2.gz KMZGFUXQKZETKC-SCSAIBSYSA-N 0 0 137.119 0.191 10 0 ACAERN C[C@@H]([NH3+])CCc1cc(=O)[n-]o1 82406346 168361752 /nfs/dbraw/zinc/36/17/52/168361752.db2.gz UONRTDIGIFKZFA-RXMQYKEDSA-N 0 0 156.185 0.660 10 0 ACAERN C[C@@H]([NH3+])Cc1cccc(C(=O)[O-])c1N 44461321 168363864 /nfs/dbraw/zinc/36/38/64/168363864.db2.gz SVWNPZZZBMCLHJ-ZCFIWIBFSA-N 0 0 194.234 0.857 10 0 ACAERN C[C@@H]([NH3+])Cc1ccc(O)c(C(=O)[O-])c1 44410434 168364100 /nfs/dbraw/zinc/36/41/00/168364100.db2.gz ZAFMVDQSGFPTDN-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN C[C@@H]([NH3+])Cc1ccc(C(=O)[O-])cc1O 44461756 168364360 /nfs/dbraw/zinc/36/43/60/168364360.db2.gz GFKQJPNEYPSXJV-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN C[C@@H]([NH3+])Cc1cc(C(=O)[O-])ccc1O 44461508 168364631 /nfs/dbraw/zinc/36/46/31/168364631.db2.gz JZTYJDNGJVWVJF-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN C[C@@H]([NH3+])Cc1ccc(C(=O)[O-])o1 44410912 168364951 /nfs/dbraw/zinc/36/49/51/168364951.db2.gz YKMRNPMHGXKHIL-RXMQYKEDSA-N 0 0 169.180 0.868 10 0 ACAERN C[C@@H]([NH3+])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] 83591838 168367486 /nfs/dbraw/zinc/36/74/86/168367486.db2.gz CRWJWTQLNTVBAF-ZEBDFXRSSA-N 0 0 181.235 0.857 10 0 ACAERN C[C@@H]([NH3+])[P@@](C)(=O)[O-] 39241424 168367626 /nfs/dbraw/zinc/36/76/26/168367626.db2.gz SYPYQSZVCJVTCY-VKHMYHEASA-N 0 0 123.092 0.191 10 0 ACAERN C[C@@H]([NH3+])c1c[nH]c(C(=O)[O-])c1 82843131 168367676 /nfs/dbraw/zinc/36/76/76/168367676.db2.gz BFPWDTKQVIKKDO-SCSAIBSYSA-N 0 0 154.169 0.733 10 0 ACAERN C[C@@H]([NH3+])c1c(C(=O)[O-])cnn1C 75845331 168367917 /nfs/dbraw/zinc/36/79/17/168367917.db2.gz FQPFIPMVXWVGJW-SCSAIBSYSA-N 0 0 169.184 0.138 10 0 ACAERN C[C@@H]([NH3+])[P@](=O)([O-])c1ccccc1 27520340 168368302 /nfs/dbraw/zinc/36/83/02/168368302.db2.gz IOBMBSIPKVBBCB-ZETCQYMHSA-N 0 0 185.163 0.887 10 0 ACAERN C[C@@H]([NH3+])c1[nH]cnc1C(=O)[O-] 83591051 168369042 /nfs/dbraw/zinc/36/90/42/168369042.db2.gz IMLRCTSASRRQOK-GSVOUGTGSA-N 0 0 155.157 0.128 10 0 ACAERN C[C@@H]([NH3+])c1cccc(C(=O)[O-])n1 83591187 168369956 /nfs/dbraw/zinc/36/99/56/168369956.db2.gz AQWFOCKFZYSQMZ-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN C[C@@H]([NH3+])c1cc(C(=O)[O-])ccn1 82851893 168370427 /nfs/dbraw/zinc/37/04/27/168370427.db2.gz AVZNNWQXAXSEME-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN C[C@@H]([NH3+])c1cc(=O)cc(C(=O)[O-])[nH]1 83591920 168370747 /nfs/dbraw/zinc/37/07/47/168370747.db2.gz QBMHOZXXVDPLGG-SCSAIBSYSA-N 0 0 182.179 0.093 10 0 ACAERN Cc1nc(-c2cnn(C)c2)no1 307640100 168930003 /nfs/dbraw/zinc/93/00/03/168930003.db2.gz GMKGNQRJYPYELK-UHFFFAOYSA-N 0 0 164.168 0.779 10 0 ACAERN C[C@@H](N)c1nc(C[C@@H]2CCCO2)no1 20009416 168372232 /nfs/dbraw/zinc/37/22/32/168372232.db2.gz QCWWAHUPSUZKFP-RQJHMYQMSA-N 0 0 197.238 0.811 10 0 ACAERN C[C@@H]([NH3+])c1nc(CC(=O)[O-])cs1 11887420 168372243 /nfs/dbraw/zinc/37/22/43/168372243.db2.gz QQEWBOJJRZNWCY-SCSAIBSYSA-N 0 0 186.236 0.790 10 0 ACAERN C[C@@H]([NH3+])c1cncc(C(=O)[O-])c1 13351990 168372417 /nfs/dbraw/zinc/37/24/17/168372417.db2.gz YJIUAYQKAXMSPK-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN C[C@@H]([NH3+])c1cccnc1C(=O)[O-] 83591121 168372909 /nfs/dbraw/zinc/37/29/09/168372909.db2.gz QPYACAHYPKRSLO-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN C[C@@H](N)c1nc(-c2ncccn2)no1 36814775 168373067 /nfs/dbraw/zinc/37/30/67/168373067.db2.gz HYTLXLZNMIXNOD-RXMQYKEDSA-N 0 0 191.194 0.546 10 0 ACAERN C[C@@H](N)c1nc(C[C@H]2CCCO2)no1 20009422 168373076 /nfs/dbraw/zinc/37/30/76/168373076.db2.gz QCWWAHUPSUZKFP-RNFRBKRXSA-N 0 0 197.238 0.811 10 0 ACAERN C[C@@H]([NH3+])c1cnccc1C(=O)[O-] 83591104 168373148 /nfs/dbraw/zinc/37/31/48/168373148.db2.gz LDPYYGPXQPCCOP-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN C[C@@H](N1CC(CO)C1)C(F)(F)F 66348143 168373379 /nfs/dbraw/zinc/37/33/79/168373379.db2.gz VLMMTELCEYMWMA-RXMQYKEDSA-N 0 0 183.173 0.861 10 0 ACAERN C[C@@H]([NH3+])c1nccnc1C(=O)[O-] 83591115 168373394 /nfs/dbraw/zinc/37/33/94/168373394.db2.gz RJLCTTCNITZDSZ-SCSAIBSYSA-N 0 0 167.168 0.195 10 0 ACAERN C[C@@H](NC(=O)C1(C)CCC1)C(N)=O 306283067 168373550 /nfs/dbraw/zinc/37/35/50/168373550.db2.gz HZMAFERBHWWFFI-ZCFIWIBFSA-N 0 0 184.239 0.167 10 0 ACAERN C[C@@H](N)c1nnc([C@H]2CCCOC2)o1 62243812 168373600 /nfs/dbraw/zinc/37/36/00/168373600.db2.gz MQTWZRUBQAVWIX-RQJHMYQMSA-N 0 0 197.238 0.983 10 0 ACAERN C[C@@H]([NH3+])c1n[n-]c(=S)o1 82522355 168373829 /nfs/dbraw/zinc/37/38/29/168373829.db2.gz GEJVICMSIYGBEI-UWTATZPHSA-N 0 0 145.187 0.378 10 0 ACAERN C[C@@H](N)c1nnc([C@@H]2COCCO2)o1 55305833 168373867 /nfs/dbraw/zinc/37/38/67/168373867.db2.gz GFSOTLSWIZNGMW-RITPCOANSA-N 0 0 199.210 0.177 10 0 ACAERN C[C@@H](N)c1nnc([C@H]2COCCO2)o1 55305837 168374042 /nfs/dbraw/zinc/37/40/42/168374042.db2.gz GFSOTLSWIZNGMW-PHDIDXHHSA-N 0 0 199.210 0.177 10 0 ACAERN C[C@@H](N)c1nnc(-c2cn[nH]c2)o1 62780031 168374168 /nfs/dbraw/zinc/37/41/68/168374168.db2.gz JBHPNPKUACSSGU-SCSAIBSYSA-N 0 0 179.183 0.479 10 0 ACAERN C[C@@H](N)c1nnc(N2CCCC2)o1 11587257 168374256 /nfs/dbraw/zinc/37/42/56/168374256.db2.gz YQUBERHCOISYMR-ZCFIWIBFSA-N 0 0 182.227 0.690 10 0 ACAERN C[C@@H](N)c1nnc([C@H]2CCOC2)o1 50284349 168374515 /nfs/dbraw/zinc/37/45/15/168374515.db2.gz CCTOQHWKWMRWPT-RITPCOANSA-N 0 0 183.211 0.593 10 0 ACAERN C[C@@H](N)c1nnc(C2CCOCC2)o1 61673858 168374525 /nfs/dbraw/zinc/37/45/25/168374525.db2.gz STQKNLDQMRPMOZ-ZCFIWIBFSA-N 0 0 197.238 0.983 10 0 ACAERN C[C@@H](N)c1nnc(C2CC2)o1 11586039 168374589 /nfs/dbraw/zinc/37/45/89/168374589.db2.gz VNLIJMYUBJAORU-SCSAIBSYSA-N 0 0 153.185 0.967 10 0 ACAERN C[C@@H](N)c1nnc(N(C)C)o1 11587253 168374785 /nfs/dbraw/zinc/37/47/85/168374785.db2.gz LQICWRUJBJVZEW-SCSAIBSYSA-N 0 0 156.189 0.155 10 0 ACAERN C[C@@H](N)c1nnco1 19676424 168374902 /nfs/dbraw/zinc/37/49/02/168374902.db2.gz HQQXABTZXRCQIE-GSVOUGTGSA-N 0 0 113.120 0.089 10 0 ACAERN C[C@@H](N)c1nnc(-c2cc[nH]n2)o1 62780029 168374926 /nfs/dbraw/zinc/37/49/26/168374926.db2.gz GISYIXHSZOVDNF-SCSAIBSYSA-N 0 0 179.183 0.479 10 0 ACAERN C[C@@H](N)c1nnc([C@@H]2CCOC2)o1 50284347 168375176 /nfs/dbraw/zinc/37/51/76/168375176.db2.gz CCTOQHWKWMRWPT-PHDIDXHHSA-N 0 0 183.211 0.593 10 0 ACAERN C[C@@H]([NH3+])C1N=CC([O-])=N1 105864508 168375335 /nfs/dbraw/zinc/37/53/35/168375335.db2.gz KAFNYFMDZVWNDS-GSVOUGTGSA-N 0 0 127.147 0.135 10 0 ACAERN C[C@@H](NC(=O)C(C)(C)C)C(N)=S 41066704 168375409 /nfs/dbraw/zinc/37/54/09/168375409.db2.gz XJJVLKAOGZWFKV-RXMQYKEDSA-N 0 0 188.296 0.823 10 0 ACAERN C[C@@H](N)c1nnc([C@H]2CCCO2)o1 50284405 168375475 /nfs/dbraw/zinc/37/54/75/168375475.db2.gz GKJUGZHKGPUMNX-PHDIDXHHSA-N 0 0 183.211 0.941 10 0 ACAERN C[C@@H]([NH3+])c1ncccc1C(=O)[O-] 83591127 168375505 /nfs/dbraw/zinc/37/55/05/168375505.db2.gz TZPKCSYPBTZNGM-RXMQYKEDSA-N 0 0 166.180 0.800 10 0 ACAERN C[C@@H](N)c1nnc([C@@H]2CCCO2)o1 50284403 168375726 /nfs/dbraw/zinc/37/57/26/168375726.db2.gz GKJUGZHKGPUMNX-RITPCOANSA-N 0 0 183.211 0.941 10 0 ACAERN C[C@@H](N)c1nnc([C@@H]2CCCOC2)o1 62243805 168375880 /nfs/dbraw/zinc/37/58/80/168375880.db2.gz MQTWZRUBQAVWIX-RNFRBKRXSA-N 0 0 197.238 0.983 10 0 ACAERN C[C@@H](N)c1nn2cnnc2s1 32006553 168375976 /nfs/dbraw/zinc/37/59/76/168375976.db2.gz XMIMMRSDTVBPSO-GSVOUGTGSA-N 0 0 169.213 0.206 10 0 ACAERN C[C@@H](NC(=O)c1ccon1)C(N)=S 44586253 168376202 /nfs/dbraw/zinc/37/62/02/168376202.db2.gz HRSJPUVDYPKIBT-SCSAIBSYSA-N 0 0 199.235 0.079 10 0 ACAERN C[C@@H](NC(=O)c1nonc1N)C1CC1 54420097 168376253 /nfs/dbraw/zinc/37/62/53/168376253.db2.gz ISHNNGASNXXPGC-SCSAIBSYSA-N 0 0 196.210 0.180 10 0 ACAERN C[C@@H](NC(=O)c1cc(F)c[nH]1)C(N)=O 334302463 168376348 /nfs/dbraw/zinc/37/63/48/168376348.db2.gz FERPQJSNKCPPMM-SCSAIBSYSA-N 0 0 199.185 0.807 10 0 ACAERN C[C@@H](NC(=O)c1c[nH]nc1N)C1CC1 35734195 168376405 /nfs/dbraw/zinc/37/64/05/168376405.db2.gz IFXHRKRTWCTGSX-RXMQYKEDSA-N 0 0 194.238 0.520 10 0 ACAERN C[C@@H](NC(=S)NN)c1ccncc1 35693851 168376576 /nfs/dbraw/zinc/37/65/76/168376576.db2.gz NTDKHDXGQGIKTM-ZCFIWIBFSA-N 0 0 196.279 0.480 10 0 ACAERN C[C@@H](NC(=S)NN)c1cccnc1 35692319 168376622 /nfs/dbraw/zinc/37/66/22/168376622.db2.gz COVZVRIBGXWRKM-ZCFIWIBFSA-N 0 0 196.279 0.480 10 0 ACAERN C[C@@H](NC(=O)[C@H]1CC1(C)C)C(N)=O 306502346 168376670 /nfs/dbraw/zinc/37/66/70/168376670.db2.gz HKBQVBHIHZNWQG-PHDIDXHHSA-N 0 0 184.239 0.023 10 0 ACAERN C[C@@H](NC(N)=S)[C@H]1CCCO1 35734843 168376704 /nfs/dbraw/zinc/37/67/04/168376704.db2.gz RKAJYMHLYQXBGC-PHDIDXHHSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H](NC(=O)CO)c1ccco1 36761608 168376848 /nfs/dbraw/zinc/37/68/48/168376848.db2.gz HAKATXZRQOMRRD-ZCFIWIBFSA-N 0 0 169.180 0.449 10 0 ACAERN C[C@@H](NC(N)=O)c1ccccc1N 37179064 168376936 /nfs/dbraw/zinc/37/69/36/168376936.db2.gz PJGBVWSLZXJBCP-ZCFIWIBFSA-N 0 0 179.223 0.998 10 0 ACAERN C[C@@H](NC(=O)C1CCC1)C(N)=S 40351759 168376971 /nfs/dbraw/zinc/37/69/71/168376971.db2.gz KZLDCBREBKDHEE-RXMQYKEDSA-N 0 0 186.280 0.577 10 0 ACAERN C[C@@H](NC(N)=O)c1ccncc1 35126379 168377002 /nfs/dbraw/zinc/37/70/02/168377002.db2.gz WZXAYACTQBGBDI-ZCFIWIBFSA-N 0 0 165.196 0.811 10 0 ACAERN C[C@@H](NC(=O)CO)C1CCCC1 335236687 168377034 /nfs/dbraw/zinc/37/70/34/168377034.db2.gz XKIZCKPVMQFUCQ-SSDOTTSWSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H](NC(=O)c1ccco1)C(N)=S 40351511 168377077 /nfs/dbraw/zinc/37/70/77/168377077.db2.gz DUUZVLJJVBHQMN-RXMQYKEDSA-N 0 0 198.247 0.684 10 0 ACAERN C[C@@H](NC(N)=O)c1cccc(N)c1 37178976 168377107 /nfs/dbraw/zinc/37/71/07/168377107.db2.gz CYFCPCSRXCSKMU-ZCFIWIBFSA-N 0 0 179.223 0.998 10 0 ACAERN C[C@@H](NC(N)=S)[C@@H]1CCCO1 35734841 168377182 /nfs/dbraw/zinc/37/71/82/168377182.db2.gz RKAJYMHLYQXBGC-RITPCOANSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H](NC(N)=S)c1ccccn1 35694821 168377188 /nfs/dbraw/zinc/37/71/88/168377188.db2.gz IHFHVIRVDOETBP-ZCFIWIBFSA-N 0 0 181.264 0.976 10 0 ACAERN C[C@@H](NC(=S)NN)c1ccco1 35739525 168377378 /nfs/dbraw/zinc/37/73/78/168377378.db2.gz MBCBULTXOBMEQG-RXMQYKEDSA-N 0 0 185.252 0.678 10 0 ACAERN C[C@@H](NC(=O)C1CC1)C(N)=S 40351548 168377391 /nfs/dbraw/zinc/37/73/91/168377391.db2.gz ZXIRYMYWUMLJRQ-SCSAIBSYSA-N 0 0 172.253 0.187 10 0 ACAERN C[C@@H](NC(=O)c1ccoc1)C(N)=S 40351877 168377510 /nfs/dbraw/zinc/37/75/10/168377510.db2.gz LWZLJLZMOUQKQG-RXMQYKEDSA-N 0 0 198.247 0.684 10 0 ACAERN C[C@@H](NC(N)=O)c1ccc(N)cc1 37178888 168377707 /nfs/dbraw/zinc/37/77/07/168377707.db2.gz TWMUHRGACNZCNJ-ZCFIWIBFSA-N 0 0 179.223 0.998 10 0 ACAERN C[C@@H](NC(N)=S)c1cccnc1 35692123 168377759 /nfs/dbraw/zinc/37/77/59/168377759.db2.gz IJUYHECBVFSVBY-ZCFIWIBFSA-N 0 0 181.264 0.976 10 0 ACAERN C[C@@H](NC(=S)NN)c1ccccn1 35695160 168377772 /nfs/dbraw/zinc/37/77/72/168377772.db2.gz KOKXFWVUDJDPOY-ZCFIWIBFSA-N 0 0 196.279 0.480 10 0 ACAERN C[C@@H](NC(=O)N1CCC1)c1cn[nH]c1 336332240 168377879 /nfs/dbraw/zinc/37/78/79/168377879.db2.gz GAQCBZZHCOLQAM-SSDOTTSWSA-N 0 0 194.238 0.886 10 0 ACAERN C[C@@H](NC(N)=O)c1cncc(F)c1 307073325 168377912 /nfs/dbraw/zinc/37/79/12/168377912.db2.gz ZXWKPCJHYVDAIJ-RXMQYKEDSA-N 0 0 183.186 0.950 10 0 ACAERN C[C@@H]([NH2+]C1CCC1)C(=O)[O-] 44481941 168378147 /nfs/dbraw/zinc/37/81/47/168378147.db2.gz BURVSCKWRUZTPY-RXMQYKEDSA-N 0 0 143.186 0.602 10 0 ACAERN C[C@@H](NC(N)=S)c1ccncc1 35693465 168378534 /nfs/dbraw/zinc/37/85/34/168378534.db2.gz MOGKBFHJDPEFOG-ZCFIWIBFSA-N 0 0 181.264 0.976 10 0 ACAERN C[C@@H](NC1COC1)c1cn[nH]c1 229635859 168378661 /nfs/dbraw/zinc/37/86/61/168378661.db2.gz FNRFTUPQPQQIBF-ZCFIWIBFSA-N 0 0 167.212 0.459 10 0 ACAERN C[C@@H](NCC(F)(F)F)C(=O)N(C)C 34937963 168378712 /nfs/dbraw/zinc/37/87/12/168378712.db2.gz UHXSTCWCRGPSSW-RXMQYKEDSA-N 0 0 198.188 0.615 10 0 ACAERN C[C@@H](NCC(F)F)C(=O)N(C)C 42570494 168378830 /nfs/dbraw/zinc/37/88/30/168378830.db2.gz XRMNEBGWLYTYNF-RXMQYKEDSA-N 0 0 180.198 0.318 10 0 ACAERN C[C@@H](NCC(=O)N(C)C)c1cc[nH]n1 37907090 168378916 /nfs/dbraw/zinc/37/89/16/168378916.db2.gz CMUASSBRQNMRKN-SSDOTTSWSA-N 0 0 196.254 0.149 10 0 ACAERN C[C@@H](NC=O)c1nccs1 39134836 168378938 /nfs/dbraw/zinc/37/89/38/168378938.db2.gz CNCOSTWAROXNBW-RXMQYKEDSA-N 0 0 156.210 0.950 10 0 ACAERN C[C@@H]([NH2+]CC(=O)[O-])C1CC1 36723126 168378947 /nfs/dbraw/zinc/37/89/47/168378947.db2.gz TVIMDYDTUVYGCV-RXMQYKEDSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H]([NH2+]CC(=O)[O-])c1cc[nH]n1 37907054 168379085 /nfs/dbraw/zinc/37/90/85/168379085.db2.gz LLYFQUXIXQBALF-RXMQYKEDSA-N 0 0 169.184 0.145 10 0 ACAERN C[C@@H]([NH2+]CC(=O)[O-])[C@H]1CCCO1 35247623 168379137 /nfs/dbraw/zinc/37/91/37/168379137.db2.gz MUCPILQMLFWJON-RNFRBKRXSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H](NC1=[NH+]CCC1)C(=O)[O-] 73647445 168379284 /nfs/dbraw/zinc/37/92/84/168379284.db2.gz PWNNWRMEFBRGOE-RXMQYKEDSA-N 0 0 156.185 0.241 10 0 ACAERN C[C@@H]([NH2+]C1CC1)C(=O)[O-] 21297584 168379430 /nfs/dbraw/zinc/37/94/30/168379430.db2.gz DOGKAHAEQCHFHI-SCSAIBSYSA-N 0 0 129.159 0.212 10 0 ACAERN C[C@@H]([NH2+]CC(=O)C(C)(C)C)C(=O)[O-] 21952440 168379474 /nfs/dbraw/zinc/37/94/74/168379474.db2.gz QIKSYWQXLNJJNG-ZCFIWIBFSA-N 0 0 187.239 0.664 10 0 ACAERN C[C@@H](NC1COC1)C(F)(F)F 307281081 168379576 /nfs/dbraw/zinc/37/95/76/168379576.db2.gz AIMIIDJQEHVDOC-SCSAIBSYSA-N 0 0 169.146 0.926 10 0 ACAERN C[C@@H]([NH2+]CC(=O)[O-])c1ccncc1 36723145 168379728 /nfs/dbraw/zinc/37/97/28/168379728.db2.gz SJSGXQALKDMKRT-SSDOTTSWSA-N 0 0 180.207 0.817 10 0 ACAERN C[C@@H]([NH2+]CC(=O)[O-])[C@@H]1CCCO1 35247619 168379760 /nfs/dbraw/zinc/37/97/60/168379760.db2.gz MUCPILQMLFWJON-RQJHMYQMSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H](NCC(F)(F)F)C(N)=O 26515750 168379884 /nfs/dbraw/zinc/37/98/84/168379884.db2.gz KPDBLQLJAVRZFZ-GSVOUGTGSA-N 0 0 170.134 0.012 10 0 ACAERN C[C@@H]([NH2+]CCc1nccn1C)C(=O)[O-] 45134306 168380364 /nfs/dbraw/zinc/38/03/64/168380364.db2.gz KTLYWJSDTGMDSA-SSDOTTSWSA-N 0 0 197.238 0.025 10 0 ACAERN Cc1nc(=O)[nH]c(C)c1C 16857586 168930060 /nfs/dbraw/zinc/93/00/60/168930060.db2.gz ZRQPOQRDNYJQNB-UHFFFAOYSA-N 0 0 138.170 0.695 10 0 ACAERN C[C@@H](NCC(N)=O)c1ccccc1F 21953919 168381378 /nfs/dbraw/zinc/38/13/78/168381378.db2.gz SEAFMHGYVWMPBJ-SSDOTTSWSA-N 0 0 196.225 0.962 10 0 ACAERN C[C@@H]([NH2+]CC[C@@H]1CCCO1)C(=O)[O-] 43627526 168381791 /nfs/dbraw/zinc/38/17/91/168381791.db2.gz GOPUHEVHFMNSDT-SFYZADRCSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@@H]([NH2+]CCCCCO)C(=O)[O-] 51021592 168381942 /nfs/dbraw/zinc/38/19/42/168381942.db2.gz QUHJCCPVNWYVFE-SSDOTTSWSA-N 0 0 175.228 0.212 10 0 ACAERN C[C@@H](NCC(N)=O)c1ccco1 22219367 168382358 /nfs/dbraw/zinc/38/23/58/168382358.db2.gz YDJJBZJJEKFLCZ-ZCFIWIBFSA-N 0 0 168.196 0.416 10 0 ACAERN C[C@@H](NS(C)(=O)=O)[C@@H]1CCCO1 14221018 168382653 /nfs/dbraw/zinc/38/26/53/168382653.db2.gz WRPNPLIYLQJRSU-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN C[C@@H]([NH2+]Cc1ccncn1)C(=O)[O-] 54789809 168382914 /nfs/dbraw/zinc/38/29/14/168382914.db2.gz HBIASXPHNVEDCO-ZCFIWIBFSA-N 0 0 181.195 0.039 10 0 ACAERN C[C@@H](NO)C(=O)OC(C)(C)C 14442603 168382987 /nfs/dbraw/zinc/38/29/87/168382987.db2.gz XAVHWCVPEVDASJ-RXMQYKEDSA-N 0 0 161.201 0.695 10 0 ACAERN C[C@@H](NCc1cc[nH]n1)c1cc[nH]n1 41015665 168383187 /nfs/dbraw/zinc/38/31/87/168383187.db2.gz YURPISNWWPYOCM-SSDOTTSWSA-N 0 0 191.238 0.984 10 0 ACAERN C[C@@H](NS(C)(=O)=O)[C@H]1CCCO1 14221021 168383312 /nfs/dbraw/zinc/38/33/12/168383312.db2.gz WRPNPLIYLQJRSU-RNFRBKRXSA-N 0 0 193.268 0.103 10 0 ACAERN C[C@@H](NN)c1ccc2c(c1)CC(=O)N2 82530412 168383368 /nfs/dbraw/zinc/38/33/68/168383368.db2.gz WOOVKLMEDJOJBP-ZCFIWIBFSA-N 0 0 191.234 0.706 10 0 ACAERN C[C@@H](NS(C)(=O)=O)C(C)(C)C 14221654 168383636 /nfs/dbraw/zinc/38/36/36/168383636.db2.gz NPGJVNNJQYXTJH-ZCFIWIBFSA-N 0 0 179.285 0.970 10 0 ACAERN C[C@@H](NN)c1ccn(C)c1 82522315 168383685 /nfs/dbraw/zinc/38/36/85/168383685.db2.gz MGIOCDAXHISLKW-ZCFIWIBFSA-N 0 0 139.202 0.549 10 0 ACAERN C[C@@H](NCc1nc[nH]n1)c1cc[nH]n1 37919011 168383686 /nfs/dbraw/zinc/38/36/86/168383686.db2.gz LLJIKTCMBSTCJE-ZCFIWIBFSA-N 0 0 192.226 0.379 10 0 ACAERN C[C@@H]([NH2+]Cc1ccc[nH]1)C(=O)[O-] 51789582 168383729 /nfs/dbraw/zinc/38/37/29/168383729.db2.gz NOXSJUPMJMNVKR-ZCFIWIBFSA-N 0 0 168.196 0.577 10 0 ACAERN C[C@@H](NN)c1cc[nH]c1 82522250 168383754 /nfs/dbraw/zinc/38/37/54/168383754.db2.gz RIHQEMVXKYMICR-RXMQYKEDSA-N 0 0 125.175 0.539 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CCCC[C@@H]1O)C(=O)[O-] 3660077 168384355 /nfs/dbraw/zinc/38/43/55/168384355.db2.gz HRKKHSBAVAHUNT-PRJMDXOYSA-N 0 0 187.239 0.353 10 0 ACAERN C[C@@H](NO)C1CC1 38972800 168384441 /nfs/dbraw/zinc/38/44/41/168384441.db2.gz KKXZWXBNMRJTEF-SCSAIBSYSA-N 0 0 101.149 0.764 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CC1(C)C)C(=O)[O-] 45119180 168384476 /nfs/dbraw/zinc/38/44/76/168384476.db2.gz HIXUHLZEPVXFCB-PHDIDXHHSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H]([NH2+]Cc1ccc(O)cc1)C(=O)[O-] 49352700 168384525 /nfs/dbraw/zinc/38/45/25/168384525.db2.gz BZTAKEMIWBIWTC-SSDOTTSWSA-N 0 0 195.218 0.955 10 0 ACAERN C[C@@H](NCc1cn[nH]c1)c1cc[nH]n1 38005495 168384691 /nfs/dbraw/zinc/38/46/91/168384691.db2.gz NRGVGOBTMKMTNQ-SSDOTTSWSA-N 0 0 191.238 0.984 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CN2CCC1CC2)C(=O)[O-] 49355660 168385171 /nfs/dbraw/zinc/38/51/71/168385171.db2.gz HLJRSXSMBKATEW-VXNVDRBHSA-N 0 0 198.266 0.143 10 0 ACAERN C[C@@H](N[C@H](C)c1ccco1)C(N)=O 35139235 168385229 /nfs/dbraw/zinc/38/52/29/168385229.db2.gz CKSBHBZIKASFGX-RNFRBKRXSA-N 0 0 182.223 0.804 10 0 ACAERN C[C@@H](Nc1cc(F)ccc1N)C(N)=O 52120354 168385256 /nfs/dbraw/zinc/38/52/56/168385256.db2.gz SEIUYIAZSRMOQV-RXMQYKEDSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@@H](Nc1cccc(F)n1)C(N)=O 40712134 168385292 /nfs/dbraw/zinc/38/52/92/168385292.db2.gz FDMPJGAYIQQFQA-RXMQYKEDSA-N 0 0 183.186 0.506 10 0 ACAERN C[C@@H](Nc1cccc(F)c1N)C(N)=O 37419692 168385326 /nfs/dbraw/zinc/38/53/26/168385326.db2.gz OOYKCCOQONIJSF-RXMQYKEDSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@@H](Nc1ccccn1)C(=O)N(C)C 49099773 168385379 /nfs/dbraw/zinc/38/53/79/168385379.db2.gz KFSRTENHHMJBNY-MRVPVSSYSA-N 0 0 193.250 0.970 10 0 ACAERN C[C@@H](Nc1ccc(N)cc1F)C(N)=O 35794036 168385712 /nfs/dbraw/zinc/38/57/12/168385712.db2.gz RCLAHHUHOJVWBU-RXMQYKEDSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@@H](Nc1ccc(F)cc1N)C(N)=O 35794072 168385810 /nfs/dbraw/zinc/38/58/10/168385810.db2.gz PKEQTSQDIXAXPI-RXMQYKEDSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@@H]([NH2+][C@H]1CC1(C)C)C(=O)[O-] 45119185 168385851 /nfs/dbraw/zinc/38/58/51/168385851.db2.gz HIXUHLZEPVXFCB-RITPCOANSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H](Nc1cc(N)cc(F)c1)C(N)=O 37668011 168385898 /nfs/dbraw/zinc/38/58/98/168385898.db2.gz QALXJJDQXDRBOY-RXMQYKEDSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@@H](Nc1ccncn1)C(=O)N(C)C 42571944 168385951 /nfs/dbraw/zinc/38/59/51/168385951.db2.gz USBQLJLICZWDJA-SSDOTTSWSA-N 0 0 194.238 0.365 10 0 ACAERN C[C@@H](Nc1ncccc1F)C(N)=O 54700601 168386042 /nfs/dbraw/zinc/38/60/42/168386042.db2.gz RCLGUSLAZFHQSE-RXMQYKEDSA-N 0 0 183.186 0.506 10 0 ACAERN C[C@@H](Nc1cccnn1)C(=O)N(C)C 52831112 168386065 /nfs/dbraw/zinc/38/60/65/168386065.db2.gz ZGHSUMJPFKZUCS-SSDOTTSWSA-N 0 0 194.238 0.365 10 0 ACAERN C[C@@H](Nc1ccccn1)C(N)=O 35149152 168386228 /nfs/dbraw/zinc/38/62/28/168386228.db2.gz AXRVCXKIJKDJMR-ZCFIWIBFSA-N 0 0 165.196 0.367 10 0 ACAERN C[C@@H](Nc1ccccc1N)C(N)=O 35794148 168386233 /nfs/dbraw/zinc/38/62/33/168386233.db2.gz DIGCRDDGXPNREY-ZCFIWIBFSA-N 0 0 179.223 0.555 10 0 ACAERN C[C@@H]([NH2+][C@H](C)c1cc[nH]n1)C(=O)[O-] 49358207 168386382 /nfs/dbraw/zinc/38/63/82/168386382.db2.gz KEZLURGQKPSSIL-PHDIDXHHSA-N 0 0 183.211 0.533 10 0 ACAERN C[C@@H]([NH2+][C@H]1CN2CCC1CC2)C(=O)[O-] 49355668 168386507 /nfs/dbraw/zinc/38/65/07/168386507.db2.gz HLJRSXSMBKATEW-APPZFPTMSA-N 0 0 198.266 0.143 10 0 ACAERN C[C@@H](Nc1cccc(N)c1)C(N)=O 35794030 168386509 /nfs/dbraw/zinc/38/65/09/168386509.db2.gz JWZHAGTUIVZUJF-ZCFIWIBFSA-N 0 0 179.223 0.555 10 0 ACAERN C[C@@H](Nc1ccc(F)cn1)C(N)=O 41045394 168386512 /nfs/dbraw/zinc/38/65/12/168386512.db2.gz AWXYZDHDPZVDDN-RXMQYKEDSA-N 0 0 183.186 0.506 10 0 ACAERN C[C@@H](O)C(=O)N1CCCSCC1 306374627 168386800 /nfs/dbraw/zinc/38/68/00/168386800.db2.gz KQVJGDWPLKGGGN-SSDOTTSWSA-N 0 0 189.280 0.333 10 0 ACAERN C[C@@H](O)C(=O)N1CCC12CCC2 306462966 168386820 /nfs/dbraw/zinc/38/68/20/168386820.db2.gz GYISYSKMYCXMTH-SSDOTTSWSA-N 0 0 169.224 0.522 10 0 ACAERN C[C@@H](O)C(=O)c1ccc[nH]1 39068979 168386870 /nfs/dbraw/zinc/38/68/70/168386870.db2.gz YFHPHDASXPLWDI-RXMQYKEDSA-N 0 0 139.154 0.578 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1CC1(C)C 306605016 168386874 /nfs/dbraw/zinc/38/68/74/168386874.db2.gz OXSATLFNGILUSY-PHDIDXHHSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@@H](O)C(=O)Nc1cccc(N)c1 36949442 168386933 /nfs/dbraw/zinc/38/69/33/168386933.db2.gz YQYVLWVGSOGIDU-ZCFIWIBFSA-N 0 0 180.207 0.588 10 0 ACAERN C[C@@H](O)C(=O)NC1(C2(C)CC2)CC1 334749028 168386951 /nfs/dbraw/zinc/38/69/51/168386951.db2.gz MQCDXJHVTGUGMV-SSDOTTSWSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H](O)C(=O)N1CCO[C@@H](C2CC2)C1 335841832 168386992 /nfs/dbraw/zinc/38/69/92/168386992.db2.gz CCLZCAXRNUFYMZ-VXNVDRBHSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H](O)C(=O)N1CCCC12CCC2 306262286 168387015 /nfs/dbraw/zinc/38/70/15/168387015.db2.gz LXZNYTVMDBKCQR-MRVPVSSYSA-N 0 0 183.251 0.912 10 0 ACAERN C[C@@H](O)C(=O)N(C)C[C@H]1CCCO1 308383569 168387321 /nfs/dbraw/zinc/38/73/21/168387321.db2.gz RWCGTWVEZXEPOI-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H](O)C(=O)NC1(C(F)F)CC1 306243171 168387354 /nfs/dbraw/zinc/38/73/54/168387354.db2.gz WIYYGPVBVZVJKN-SCSAIBSYSA-N 0 0 179.166 0.281 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1CC12CCCC2 306235182 168387379 /nfs/dbraw/zinc/38/73/79/168387379.db2.gz DMDUZOXYXOMYEX-HTQZYQBOSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H](O)/C(=C\c1cocn1)CO 14618916 168387440 /nfs/dbraw/zinc/38/74/40/168387440.db2.gz FOPIAQFUIMUKPU-USZBSYLJSA-N 0 0 169.180 0.431 10 0 ACAERN C[C@@H](O)C(=O)N1CCOCC2(CC2)C1 334461418 168387457 /nfs/dbraw/zinc/38/74/57/168387457.db2.gz OXYUEHRCPBCKCP-MRVPVSSYSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)C1CC(=O)C1 334941787 168387462 /nfs/dbraw/zinc/38/74/62/168387462.db2.gz ASOLMBBPEMBIMP-ZCFIWIBFSA-N 0 0 199.250 0.241 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1CC12CCCC2 306235184 168387515 /nfs/dbraw/zinc/38/75/15/168387515.db2.gz DMDUZOXYXOMYEX-SFYZADRCSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H](O)C(=O)N1CCCCCO1 306272260 168387582 /nfs/dbraw/zinc/38/75/82/168387582.db2.gz XDDCEWNWIDAPEQ-SSDOTTSWSA-N 0 0 173.212 0.311 10 0 ACAERN C[C@@H](O)C(=O)OC[C@@H]1CCCO1 1599103 168387656 /nfs/dbraw/zinc/38/76/56/168387656.db2.gz SWKVUFSQUKGPDK-RQJHMYQMSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@@H](O)C(=O)N1CCC[C@@](C)(F)C1 334525965 168387701 /nfs/dbraw/zinc/38/77/01/168387701.db2.gz NHEIDBIJKHCRJG-VXNVDRBHSA-N 0 0 189.230 0.718 10 0 ACAERN C[C@@H](O)C(=O)N1CCC[C@](C)(F)C1 334525931 168387809 /nfs/dbraw/zinc/38/78/09/168387809.db2.gz NHEIDBIJKHCRJG-APPZFPTMSA-N 0 0 189.230 0.718 10 0 ACAERN C[C@@H](O)C(=O)Nc1cc(N)ccc1F 36949398 168387830 /nfs/dbraw/zinc/38/78/30/168387830.db2.gz IHTTXNCMFQBQMX-RXMQYKEDSA-N 0 0 198.197 0.727 10 0 ACAERN C[C@@H](O)C(=O)C(C)(C)C 38312145 168387857 /nfs/dbraw/zinc/38/78/57/168387857.db2.gz CLDPAGCOQSJLSP-RXMQYKEDSA-N 0 0 130.187 0.982 10 0 ACAERN C[C@@H](O)C(=O)N1CC(C(C)(C)C)C1 335097759 168387892 /nfs/dbraw/zinc/38/78/92/168387892.db2.gz PNDLETSFHXCEQQ-SSDOTTSWSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@@H](O)C(=O)N(C)CC1CC1 307756085 168387904 /nfs/dbraw/zinc/38/79/04/168387904.db2.gz GQIYIZRHZVMZTC-ZCFIWIBFSA-N 0 0 157.213 0.236 10 0 ACAERN C[C@@H](O)C(=O)OC[C@H]1CCCO1 1599101 168387910 /nfs/dbraw/zinc/38/79/10/168387910.db2.gz SWKVUFSQUKGPDK-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN C[C@@H](O)C(=O)N(C)C[C@@H]1CCCO1 308270746 168387934 /nfs/dbraw/zinc/38/79/34/168387934.db2.gz RWCGTWVEZXEPOI-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H](O)C(=O)Nc1ccccc1N 36949429 168387936 /nfs/dbraw/zinc/38/79/36/168387936.db2.gz JBFADFMHOBLPJZ-ZCFIWIBFSA-N 0 0 180.207 0.588 10 0 ACAERN C[C@@H](O)C(=S)N(C)C 39078050 168387942 /nfs/dbraw/zinc/38/79/42/168387942.db2.gz OWVIBLBLWDRLTF-SCSAIBSYSA-N 0 0 133.216 0.256 10 0 ACAERN C[C@@H](O)C(=O)Nc1ccc(F)cc1N 36949395 168388001 /nfs/dbraw/zinc/38/80/01/168388001.db2.gz AZPQJTCJBKKYMS-RXMQYKEDSA-N 0 0 198.197 0.727 10 0 ACAERN C[C@@H](Nc1nccs1)C(N)=O 35149210 168388019 /nfs/dbraw/zinc/38/80/19/168388019.db2.gz FQQDFGHPGQPLMH-SCSAIBSYSA-N 0 0 171.225 0.429 10 0 ACAERN C[C@@H](O)C(=O)N1CC2(CCCOC2)C1 335474219 168388030 /nfs/dbraw/zinc/38/80/30/168388030.db2.gz UCLIKQIFYUYMJN-MRVPVSSYSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@@H](Nc1[nH+]ccn1C)C(=O)[O-] 50605075 168388055 /nfs/dbraw/zinc/38/80/55/168388055.db2.gz KJXBRMVMRCZRRZ-RXMQYKEDSA-N 0 0 169.184 0.305 10 0 ACAERN C[C@@H](O)C(=O)OC/C=C\Cl 95934420 168388059 /nfs/dbraw/zinc/38/80/59/168388059.db2.gz RHFDADZFLRVTLN-RLUJCOFPSA-N 0 0 164.588 0.663 10 0 ACAERN C[C@@H](O)C(=O)N1CC(CC(F)F)C1 335504118 168388148 /nfs/dbraw/zinc/38/81/48/168388148.db2.gz TTYUTLVIZBMEBD-RXMQYKEDSA-N 0 0 193.193 0.481 10 0 ACAERN C[C@@H](O)C(=O)Nc1ccc(F)c(N)c1 34978154 168388160 /nfs/dbraw/zinc/38/81/60/168388160.db2.gz HLLSUQJRYFSBTJ-RXMQYKEDSA-N 0 0 198.197 0.727 10 0 ACAERN C[C@@H](O)C(=O)NCC1(C)CCC1 306401078 168388168 /nfs/dbraw/zinc/38/81/68/168388168.db2.gz LOZJFCRFVVEWMS-SSDOTTSWSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H](O)C(=O)N1CCCC1(C)C 307272846 168388222 /nfs/dbraw/zinc/38/82/22/168388222.db2.gz JKRYJBNQWYMWKR-SSDOTTSWSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)c1ccc[nH]1 161337357 168388238 /nfs/dbraw/zinc/38/82/38/168388238.db2.gz IHANLKFOUKMPBU-SSDOTTSWSA-N 0 0 196.250 0.904 10 0 ACAERN C[C@@H](O)C(=O)N1CCO[C@H](C2CC2)C1 335841829 168388321 /nfs/dbraw/zinc/38/83/21/168388321.db2.gz CCLZCAXRNUFYMZ-APPZFPTMSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H](O)C(=O)C(F)(F)F 39069208 168388335 /nfs/dbraw/zinc/38/83/35/168388335.db2.gz UEILDSPTTFYDMG-UWTATZPHSA-N 0 0 142.076 0.499 10 0 ACAERN C[C@@H](O)CCCCCO 34545583 168388497 /nfs/dbraw/zinc/38/84/97/168388497.db2.gz UQGLNXPQGUMNRU-SSDOTTSWSA-N 0 0 132.203 0.920 10 0 ACAERN C[C@@H](O)C1=NCCS1 39068544 168388587 /nfs/dbraw/zinc/38/85/87/168388587.db2.gz IOZOUUUQYPXUAJ-SCSAIBSYSA-N 0 0 131.200 0.513 10 0 ACAERN C[C@@H](O)CCCCN1CCOC1=O 45621007 168388618 /nfs/dbraw/zinc/38/86/18/168388618.db2.gz FXYJFDSSGCERFE-MRVPVSSYSA-N 0 0 187.239 0.990 10 0 ACAERN C[C@@H](O)CCOC[C@H]1CCOC1 44237667 168388694 /nfs/dbraw/zinc/38/86/94/168388694.db2.gz HMSKPQCGXVPHDP-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN C[C@@H](O)CC[C@@H](C)CO 34364865 168388698 /nfs/dbraw/zinc/38/86/98/168388698.db2.gz DLPUSSBLZXSHCZ-RNFRBKRXSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@@H](O)CCCN1C(=O)CCCC1=O 45621084 168388706 /nfs/dbraw/zinc/38/87/06/168388706.db2.gz ZRLYVCRSAXCRGJ-MRVPVSSYSA-N 0 0 199.250 0.687 10 0 ACAERN C[C@@H](O)CCCn1cccnc1=O 45620820 168388710 /nfs/dbraw/zinc/38/87/10/168388710.db2.gz HKYLSIWWJJAVPK-MRVPVSSYSA-N 0 0 182.223 0.404 10 0 ACAERN C[C@@H](O)CCCCN1C(=O)CCC1=O 45620722 168388795 /nfs/dbraw/zinc/38/87/95/168388795.db2.gz ZUTLYADGKUYSBG-MRVPVSSYSA-N 0 0 199.250 0.687 10 0 ACAERN C[C@@H](O)CCCN1CCCC1=O 45620798 168388883 /nfs/dbraw/zinc/38/88/83/168388883.db2.gz XMIKHUNONRPLEU-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@@H](O)CCN1CCOC1=O 44185404 168388920 /nfs/dbraw/zinc/38/89/20/168388920.db2.gz URBCAZWIKWWXTR-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN C[C@@H](O)C1(CCO)CC1 235230790 168389035 /nfs/dbraw/zinc/38/90/35/168389035.db2.gz AWWBMHVQKWXKSA-ZCFIWIBFSA-N 0 0 130.187 0.530 10 0 ACAERN C[C@@H](O)CC(=O)C(F)(F)F 33580411 168389112 /nfs/dbraw/zinc/38/91/12/168389112.db2.gz QMWQXHSXRNEPIG-GSVOUGTGSA-N 0 0 156.103 0.889 10 0 ACAERN C[C@@H](O)CCC(=O)NC1CC1 49804636 168389156 /nfs/dbraw/zinc/38/91/56/168389156.db2.gz MUKWLMIVSHAESE-ZCFIWIBFSA-N 0 0 157.213 0.426 10 0 ACAERN C[C@@H](O)CC(=S)N(C)C 39079808 168389198 /nfs/dbraw/zinc/38/91/98/168389198.db2.gz JTZCERSSZZDVMO-RXMQYKEDSA-N 0 0 147.243 0.646 10 0 ACAERN C[C@@H](O)CCO[C@@H]1CCCO1 104846498 168389204 /nfs/dbraw/zinc/38/92/04/168389204.db2.gz SYLUJEUNRDGIGI-HTQZYQBOSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@@H](O)CCC1OCCO1 84308123 168389207 /nfs/dbraw/zinc/38/92/07/168389207.db2.gz WHISAYSFVWWLRC-ZCFIWIBFSA-N 0 0 146.186 0.520 10 0 ACAERN C[C@@H](O)CCN1C(=O)CCCCC1=O 44186287 168389238 /nfs/dbraw/zinc/38/92/38/168389238.db2.gz KCWCYIJJVKTFHS-MRVPVSSYSA-N 0 0 199.250 0.687 10 0 ACAERN C[C@@H](O)CCCC1OCCO1 34774568 168389252 /nfs/dbraw/zinc/38/92/52/168389252.db2.gz ILDMMWXFHOHFSA-SSDOTTSWSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@@H](O)CCCn1cncn1 45620851 168389263 /nfs/dbraw/zinc/38/92/63/168389263.db2.gz KQSJOZBQEHPRIG-SSDOTTSWSA-N 0 0 155.201 0.439 10 0 ACAERN C[C@@H](O)CCC(=O)N(C)C 49804512 168389548 /nfs/dbraw/zinc/38/95/48/168389548.db2.gz XSILNJNEPDCZHE-ZCFIWIBFSA-N 0 0 145.202 0.236 10 0 ACAERN C[C@@H](O)C1=NC(C)(C)CO1 39069306 168389604 /nfs/dbraw/zinc/38/96/04/168389604.db2.gz SUWXWZNHYXGPMK-RXMQYKEDSA-N 0 0 143.186 0.575 10 0 ACAERN C[C@@H](O)CCN1CCCc2n[nH]cc21 335605921 168389842 /nfs/dbraw/zinc/38/98/42/168389842.db2.gz UUOBVZQJLUDEDQ-MRVPVSSYSA-N 0 0 195.266 0.933 10 0 ACAERN C[C@@H](O)CCC(C)(C)O 39414339 168389887 /nfs/dbraw/zinc/38/98/87/168389887.db2.gz KZWQVDXGMOSSNY-ZCFIWIBFSA-N 0 0 132.203 0.918 10 0 ACAERN C[C@@H](O)CCCN1CCOC1=O 45621013 168389939 /nfs/dbraw/zinc/38/99/39/168389939.db2.gz OTVDZZLNXHCDJZ-SSDOTTSWSA-N 0 0 173.212 0.600 10 0 ACAERN C[C@@H](O)CCOC[C@@H]1CCOC1 44237660 168389982 /nfs/dbraw/zinc/38/99/82/168389982.db2.gz HMSKPQCGXVPHDP-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN C[C@@H](O)CCCCn1cccnc1=O 45620814 168390024 /nfs/dbraw/zinc/39/00/24/168390024.db2.gz LKQAHXJKPDPGEI-SECBINFHSA-N 0 0 196.250 0.794 10 0 ACAERN C[C@@H](O)CCN1CCCCC1=O 44185672 168390100 /nfs/dbraw/zinc/39/01/00/168390100.db2.gz FPRNFEKPFSPLMZ-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@@H](O)CCO[C@H]1CCCO1 104846506 168390119 /nfs/dbraw/zinc/39/01/19/168390119.db2.gz SYLUJEUNRDGIGI-SFYZADRCSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@@H](O)CCCCn1cncn1 45620846 168390186 /nfs/dbraw/zinc/39/01/86/168390186.db2.gz QASQVUNSFPLLQR-MRVPVSSYSA-N 0 0 169.228 0.829 10 0 ACAERN C[C@@H](O)CCN1C(=O)CCCC1=O 44186081 168390212 /nfs/dbraw/zinc/39/02/12/168390212.db2.gz FYIRXBUXQUZALP-SSDOTTSWSA-N 0 0 185.223 0.296 10 0 ACAERN C[C@@H](O)CCCN1C(=O)CCC1=O 45620728 168390235 /nfs/dbraw/zinc/39/02/35/168390235.db2.gz FHFOFMZECFDKMG-SSDOTTSWSA-N 0 0 185.223 0.296 10 0 ACAERN C[C@@H](O)CCOC1CCOCC1 44237438 168390264 /nfs/dbraw/zinc/39/02/64/168390264.db2.gz JYYIWRGBGIUXCF-MRVPVSSYSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@@H](O)CN1C(=O)OC[C@H]1C 6130048 168390643 /nfs/dbraw/zinc/39/06/43/168390643.db2.gz DQDLABREMRLREN-PHDIDXHHSA-N 0 0 159.185 0.208 10 0 ACAERN CNC(=O)N[C@@H](C)[C@@H]1CCCO1 135927597 343972315 /nfs/dbraw/zinc/97/23/15/343972315.db2.gz UIBWLRSANZKDOF-BQBZGAKWSA-N 0 0 172.228 0.483 10 0 ACAERN C[C@@H](O)CCn1cnnc1 39331455 168390844 /nfs/dbraw/zinc/39/08/44/168390844.db2.gz BRNZSKKHDNAEKF-ZCFIWIBFSA-N 0 0 141.174 0.049 10 0 ACAERN C[C@@H](O)CN(N)Cc1ccccc1 39268511 168390894 /nfs/dbraw/zinc/39/08/94/168390894.db2.gz QDLYXSSSYOZAFX-SECBINFHSA-N 0 0 180.251 0.743 10 0 ACAERN C[C@@H](O)CN(C)c1ncccc1N 51819550 168390904 /nfs/dbraw/zinc/39/09/04/168390904.db2.gz SATPSVKYTUCRNQ-SSDOTTSWSA-N 0 0 181.239 0.481 10 0 ACAERN C[C@@H](O)CN(C)c1ccccc1CO 51821859 168391053 /nfs/dbraw/zinc/39/10/53/168391053.db2.gz QIZVFNUGWWVNGC-SECBINFHSA-N 0 0 195.262 0.996 10 0 ACAERN C[C@@H](O)CN(C)c1ccc(CO)cn1 51839555 168391304 /nfs/dbraw/zinc/39/13/04/168391304.db2.gz MUJHHHLCVQOEIH-MRVPVSSYSA-N 0 0 196.250 0.391 10 0 ACAERN C[C@@H](O)CN(C)c1ccncn1 51821166 168391358 /nfs/dbraw/zinc/39/13/58/168391358.db2.gz JTASKYTVGAQKIB-SSDOTTSWSA-N 0 0 167.212 0.294 10 0 ACAERN C[C@@H](O)CN(C)c1ccc(N)nc1 51819662 168391560 /nfs/dbraw/zinc/39/15/60/168391560.db2.gz ASTUBWPHJZSTOC-SSDOTTSWSA-N 0 0 181.239 0.481 10 0 ACAERN C[C@@H](O)CN(C)c1ccc(CO)cc1 51821863 168391601 /nfs/dbraw/zinc/39/16/01/168391601.db2.gz QTWRLPYVKHCOJK-SECBINFHSA-N 0 0 195.262 0.996 10 0 ACAERN C[C@@H](O)CN(C)c1cccc(CO)n1 51839527 168391663 /nfs/dbraw/zinc/39/16/63/168391663.db2.gz XXGRHPKPPWQTRM-MRVPVSSYSA-N 0 0 196.250 0.391 10 0 ACAERN C[C@@H](O)CCn1ncsc1=O 306464329 168391674 /nfs/dbraw/zinc/39/16/74/168391674.db2.gz MJISOMWNZBSSQN-RXMQYKEDSA-N 0 0 174.225 0.076 10 0 ACAERN C[C@@H](O)CCc1cnn(C)c1 50543678 168391734 /nfs/dbraw/zinc/39/17/34/168391734.db2.gz VUFHCBUAGLUXAC-SSDOTTSWSA-N 0 0 154.213 0.734 10 0 ACAERN C[C@@H](O)CN(C)c1cccnn1 52831769 168391780 /nfs/dbraw/zinc/39/17/80/168391780.db2.gz KTZJYFSWMSXZCZ-SSDOTTSWSA-N 0 0 167.212 0.294 10 0 ACAERN C[C@@H](O)CN(C)c1nccn1C 51821136 168391828 /nfs/dbraw/zinc/39/18/28/168391828.db2.gz AVCFKDIKYFHNCB-SSDOTTSWSA-N 0 0 169.228 0.237 10 0 ACAERN C[C@@H](O)CN(C)c1ccc(C=O)o1 51821262 168392004 /nfs/dbraw/zinc/39/20/04/168392004.db2.gz SECAWVCJWIVEKM-SSDOTTSWSA-N 0 0 183.207 0.909 10 0 ACAERN C[C@@H](O)CN1C(=O)CCCCC1=O 40438913 168392115 /nfs/dbraw/zinc/39/21/15/168392115.db2.gz QXYPMPMXENGNDC-SSDOTTSWSA-N 0 0 185.223 0.296 10 0 ACAERN C[C@@H](O)CN1CCCCCC1=O 44341990 168392132 /nfs/dbraw/zinc/39/21/32/168392132.db2.gz SYBUPQFQXLBGPQ-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@@H](O)CN(C)C(=O)c1cc(N)c[nH]1 51816954 168392146 /nfs/dbraw/zinc/39/21/46/168392146.db2.gz ZIZZVAYARLYBDG-ZCFIWIBFSA-N 0 0 197.238 0.050 10 0 ACAERN C[C@@H](O)CN1CCC(=O)CC1 37687950 168392302 /nfs/dbraw/zinc/39/23/02/168392302.db2.gz HFQVZHYDABQITO-SSDOTTSWSA-N 0 0 157.213 0.032 10 0 ACAERN C[C@@H](O)CN(C)CC(=O)c1ccco1 51822203 168392547 /nfs/dbraw/zinc/39/25/47/168392547.db2.gz HCRWDLJICFRKMN-MRVPVSSYSA-N 0 0 197.234 0.775 10 0 ACAERN C[C@@H](O)CN(C)c1ncccc1CO 51839538 168392555 /nfs/dbraw/zinc/39/25/55/168392555.db2.gz DUENNRMGKQETLI-MRVPVSSYSA-N 0 0 196.250 0.391 10 0 ACAERN C[C@@H](O)CN(C)CC(=O)c1ccc[nH]1 51822253 168392558 /nfs/dbraw/zinc/39/25/58/168392558.db2.gz QLJCMAZUNGHESW-MRVPVSSYSA-N 0 0 196.250 0.510 10 0 ACAERN C[C@@H](O)CN(C)c1ccc(N)cn1 51819630 168392591 /nfs/dbraw/zinc/39/25/91/168392591.db2.gz DGTXKWVVKQDTMP-SSDOTTSWSA-N 0 0 181.239 0.481 10 0 ACAERN Cn1nccc1CNC(=O)NC1CC1 135944369 343972369 /nfs/dbraw/zinc/97/23/69/343972369.db2.gz JGCAQVWKVAHRDH-UHFFFAOYSA-N 0 0 194.238 0.382 10 0 ACAERN C[C@@H](O)CNC(=O)Cc1ccccc1 32008674 168393283 /nfs/dbraw/zinc/39/32/83/168393283.db2.gz RIALNNQGLVMWHN-SECBINFHSA-N 0 0 193.246 0.726 10 0 ACAERN C[C@@H](O)CNCC(=O)OC(C)(C)C 37394159 168393300 /nfs/dbraw/zinc/39/33/00/168393300.db2.gz WEVDGKVAIPIWNQ-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@@H](O)CNC(=O)c1ccccc1N 35599151 168393389 /nfs/dbraw/zinc/39/33/89/168393389.db2.gz UTNRIDGXESBTTC-SSDOTTSWSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@@H](O)CNC(=O)c1ccc(N)cc1 35599135 168393629 /nfs/dbraw/zinc/39/36/29/168393629.db2.gz MBROTHMRHYRZHF-SSDOTTSWSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@@H](O)CN1CO[C@H](C)C1 5735787 168393714 /nfs/dbraw/zinc/39/37/14/168393714.db2.gz AOMORPLAHSIXNB-RNFRBKRXSA-N 0 0 145.202 0.045 10 0 ACAERN C[C@@H](O)CNC(=O)N1CC[C@@H](C)C1 306570168 168393727 /nfs/dbraw/zinc/39/37/27/168393727.db2.gz MRQOPYUWNFOUBK-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@@H](O)CNC(=O)c1cc(F)c[nH]1 306525495 168393819 /nfs/dbraw/zinc/39/38/19/168393819.db2.gz QENCEAHEDNFQNN-RXMQYKEDSA-N 0 0 186.186 0.264 10 0 ACAERN C[C@@H](O)CNC(=O)Cc1ccccn1 35609360 168394056 /nfs/dbraw/zinc/39/40/56/168394056.db2.gz FKFSOJGUMGUHNB-MRVPVSSYSA-N 0 0 194.234 0.121 10 0 ACAERN C[C@@H](O)CNC(=O)N[C@@H]1CC1(C)C 306547235 168394186 /nfs/dbraw/zinc/39/41/86/168394186.db2.gz FBBWVHFLKGUIEG-RNFRBKRXSA-N 0 0 186.255 0.465 10 0 ACAERN C[C@@H](O)CNC(=O)N[C@H]1CC1(C)C 306547237 168394388 /nfs/dbraw/zinc/39/43/88/168394388.db2.gz FBBWVHFLKGUIEG-RQJHMYQMSA-N 0 0 186.255 0.465 10 0 ACAERN C[C@@H](O)CNC(=O)c1cccc(N)c1 35599144 168394844 /nfs/dbraw/zinc/39/48/44/168394844.db2.gz FIMPDZWOHYBAFI-SSDOTTSWSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@@H](O)COC[C@H]1CCOC1 44237818 168395306 /nfs/dbraw/zinc/39/53/06/168395306.db2.gz KMRSZZIUQBFAML-SFYZADRCSA-N 0 0 160.213 0.420 10 0 ACAERN C[C@@H](O)CNc1ccncn1 40863085 168395325 /nfs/dbraw/zinc/39/53/25/168395325.db2.gz GAJQUGSFLVSSPK-ZCFIWIBFSA-N 0 0 153.185 0.269 10 0 ACAERN C[C@@H](O)COCC1CC1 44231841 168395330 /nfs/dbraw/zinc/39/53/30/168395330.db2.gz GADJWIOQOPQYFO-ZCFIWIBFSA-N 0 0 130.187 0.794 10 0 ACAERN C[C@@H](O)COCC1CCOCC1 52156690 168395446 /nfs/dbraw/zinc/39/54/46/168395446.db2.gz XJOKJOGCHJEWPC-MRVPVSSYSA-N 0 0 174.240 0.810 10 0 ACAERN C[C@@H](O)CNc1cccnc1 82710913 168395500 /nfs/dbraw/zinc/39/55/00/168395500.db2.gz HEUGWCBUBBUQFE-SSDOTTSWSA-N 0 0 152.197 0.874 10 0 ACAERN C[C@@H](O)CSc1nccc(=O)[nH]1 37696950 168395511 /nfs/dbraw/zinc/39/55/11/168395511.db2.gz ZDAWRGLCDQOBFX-RXMQYKEDSA-N 0 0 186.236 0.243 10 0 ACAERN C[C@@H](O)CNc1nsnc1Cl 37372385 168395569 /nfs/dbraw/zinc/39/55/69/168395569.db2.gz RGFOLCWMRIDPKX-GSVOUGTGSA-N 0 0 193.659 0.984 10 0 ACAERN C[C@@H](O)CNc1ccc(N)nc1 19953022 168395673 /nfs/dbraw/zinc/39/56/73/168395673.db2.gz RZZPGMZLYLEAIG-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN C[C@@H](O)CNc1cncnc1 82710915 168395696 /nfs/dbraw/zinc/39/56/96/168395696.db2.gz KPPASZXUSBBNOA-ZCFIWIBFSA-N 0 0 153.185 0.269 10 0 ACAERN C[C@@H](O)CNc1ccc(N)cn1 19952794 168395729 /nfs/dbraw/zinc/39/57/29/168395729.db2.gz OGVUYQTYEAWQEM-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN C[C@@H](O)COC(=O)c1cccnc1 168886908 168395798 /nfs/dbraw/zinc/39/57/98/168395798.db2.gz SVNDKURPKOXEKI-SSDOTTSWSA-N 0 0 181.191 0.619 10 0 ACAERN C[C@@H](O)COc1ncc(N)cc1N 39090130 168395816 /nfs/dbraw/zinc/39/58/16/168395816.db2.gz MLNJCJAHPAFIHF-RXMQYKEDSA-N 0 0 183.211 0.006 10 0 ACAERN C[C@@H](O)CNc1ncccc1CO 74370654 168395884 /nfs/dbraw/zinc/39/58/84/168395884.db2.gz YJRZKGWCJLEAQO-SSDOTTSWSA-N 0 0 182.223 0.367 10 0 ACAERN C[C@@H](O)CO[C@@H]1CCCCO1 39089437 168395998 /nfs/dbraw/zinc/39/59/98/168395998.db2.gz PRKJZSRJOMTJKE-HTQZYQBOSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@@H](O)CNc1ncccc1N 20278613 168396043 /nfs/dbraw/zinc/39/60/43/168396043.db2.gz OXFJHZDRLPOFGN-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN C[C@@H](O)C[NH2+][C@H](C)c1cc[nH]n1 37907112 168396436 /nfs/dbraw/zinc/39/64/36/168396436.db2.gz KRAPNAGDCBBZGI-RNFRBKRXSA-N 0 0 169.228 0.441 10 0 ACAERN C[C@@H](O)C[NH2+]Cc1ccc(C(=O)[O-])o1 41582001 168396456 /nfs/dbraw/zinc/39/64/56/168396456.db2.gz CUZXJNSEMSZEHH-ZCFIWIBFSA-N 0 0 199.206 0.448 10 0 ACAERN C[C@@H](O)CO[C@H]1CCCCO1 39089438 168396463 /nfs/dbraw/zinc/39/64/63/168396463.db2.gz PRKJZSRJOMTJKE-SFYZADRCSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@@H](O)CNc1ccc(C(N)=O)cc1 37489547 168396468 /nfs/dbraw/zinc/39/64/68/168396468.db2.gz OYXAFOOVIIZEEO-SSDOTTSWSA-N 0 0 194.234 0.578 10 0 ACAERN C[C@@H](O)CNc1cccnn1 52816018 168396521 /nfs/dbraw/zinc/39/65/21/168396521.db2.gz KBKCYOQVRSGJNV-ZCFIWIBFSA-N 0 0 153.185 0.269 10 0 ACAERN C[C@@H](O)CSc1cnn(C)c1 42406367 168396532 /nfs/dbraw/zinc/39/65/32/168396532.db2.gz XBFRHJBHGLHWDR-ZCFIWIBFSA-N 0 0 172.253 0.893 10 0 ACAERN C[C@@H](O)CNCc1csnn1 36902210 168396599 /nfs/dbraw/zinc/39/65/99/168396599.db2.gz ABCHQMUGPKDJQX-RXMQYKEDSA-N 0 0 173.241 0.009 10 0 ACAERN C[C@@H](O)COC[C@@H]1CCOC1 44237812 168396630 /nfs/dbraw/zinc/39/66/30/168396630.db2.gz KMRSZZIUQBFAML-HTQZYQBOSA-N 0 0 160.213 0.420 10 0 ACAERN C[C@@H](O)CSc1cccnn1 306971327 168396631 /nfs/dbraw/zinc/39/66/31/168396631.db2.gz USTFIULHJAGTNG-ZCFIWIBFSA-N 0 0 170.237 0.950 10 0 ACAERN C[C@@H](O)P([C@@H](C)O)[C@@H](C)O 2577214 168396770 /nfs/dbraw/zinc/39/67/70/168396770.db2.gz NMJXGPLDDAHPSL-ZLUOBGJFSA-N 0 0 166.157 0.483 10 0 ACAERN C[C@@H](O)[C@@H](C)OC[C@@H]1CCOC1 44237722 168396778 /nfs/dbraw/zinc/39/67/78/168396778.db2.gz QUKPVGOQLLVMQR-IWSPIJDZSA-N 0 0 174.240 0.809 10 0 ACAERN C[C@@H](O)P([C@H](C)O)[C@H](C)O 3956960 168396847 /nfs/dbraw/zinc/39/68/47/168396847.db2.gz NMJXGPLDDAHPSL-PBXRRBTRSA-N 0 0 166.157 0.483 10 0 ACAERN C[C@@H](O)Cc1c[nH]c(=S)[nH]c1=O 28085814 168396856 /nfs/dbraw/zinc/39/68/56/168396856.db2.gz PCTHSVJXJZTNSV-SCSAIBSYSA-N 0 0 186.236 0.356 10 0 ACAERN C[C@@H](O)Cc1cccn1C 37624282 168396898 /nfs/dbraw/zinc/39/68/98/168396898.db2.gz OHUUKCGXEMWOIF-SSDOTTSWSA-N 0 0 139.198 0.948 10 0 ACAERN C[C@@H](O)C[C@H]1CCCO1 37465094 168396900 /nfs/dbraw/zinc/39/69/00/168396900.db2.gz CAHGFMDHALWJAS-RNFRBKRXSA-N 0 0 130.187 0.936 10 0 ACAERN C[C@@H](O)C[C@@H](O)Cc1ccoc1 6036770 168396982 /nfs/dbraw/zinc/39/69/82/168396982.db2.gz VTUSNBRLKKKEAC-VXNVDRBHSA-N 0 0 170.208 0.954 10 0 in-vitro ACAERN C[C@@H](O)C[C@H]1CCN(C)C1=O 196000391 168397023 /nfs/dbraw/zinc/39/70/23/168397023.db2.gz PJQWEDHLKFHOAV-RNFRBKRXSA-N 0 0 157.213 0.236 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nc(C2CC2)no1 21009909 168397145 /nfs/dbraw/zinc/39/71/45/168397145.db2.gz ZIBJTOZWKIZVDB-INEUFUBQSA-N 0 0 183.211 0.328 10 0 ACAERN C[C@@H](O)C[C@@H]1COCCC1=O 76592966 168397153 /nfs/dbraw/zinc/39/71/53/168397153.db2.gz JKFBBCBBPFFGJY-RNFRBKRXSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@@H](O)Cn1cnn(C(C)(C)C)c1=O 335677585 168397163 /nfs/dbraw/zinc/39/71/63/168397163.db2.gz SXOCHFAMKNFGPK-SSDOTTSWSA-N 0 0 199.254 0.181 10 0 ACAERN C[C@@H](O)Cn1c(=O)[nH]c2ccccc21 59471254 168397170 /nfs/dbraw/zinc/39/71/70/168397170.db2.gz OVBNUAPMFSOTNH-SSDOTTSWSA-N 0 0 192.218 0.710 10 0 ACAERN C[C@@H](O)[C@@H](C)n1ccnc1 44180531 168397193 /nfs/dbraw/zinc/39/71/93/168397193.db2.gz OCWNCZOUDLSMHW-RNFRBKRXSA-N 0 0 140.186 0.825 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1ncnn1C 126930005 168397236 /nfs/dbraw/zinc/39/72/36/168397236.db2.gz HQYNIJLYWIWBLO-PHDIDXHHSA-N 0 0 187.268 0.677 10 0 ACAERN C[C@@H](O)C[C@@H]1CCN(C)C1=O 196000377 168397281 /nfs/dbraw/zinc/39/72/81/168397281.db2.gz PJQWEDHLKFHOAV-RQJHMYQMSA-N 0 0 157.213 0.236 10 0 ACAERN C[C@@H](O)[C@@H](C)n1cccn1 44182571 168397309 /nfs/dbraw/zinc/39/73/09/168397309.db2.gz ULGJOEWCEFSEKE-RNFRBKRXSA-N 0 0 140.186 0.825 10 0 ACAERN C[C@@H](O)[C@@H](C)N1CC(F)C1 307187680 168397321 /nfs/dbraw/zinc/39/73/21/168397321.db2.gz AKULZKMNNLQIAW-PHDIDXHHSA-N 0 0 147.193 0.409 10 0 ACAERN C[C@@H](O)Cc1cnn(C)c1 50542076 168397370 /nfs/dbraw/zinc/39/73/70/168397370.db2.gz FBMSQGNMBBBOMH-ZCFIWIBFSA-N 0 0 140.186 0.343 10 0 ACAERN C[C@@H](O)C[C@@H]1CSCC1=O 76593766 168397440 /nfs/dbraw/zinc/39/74/40/168397440.db2.gz AQDKKAUHIYBHRU-PHDIDXHHSA-N 0 0 160.238 0.689 10 0 ACAERN C[C@@H](O)[C@@H]1CCC(C)(C)N1O 238433306 168397444 /nfs/dbraw/zinc/39/74/44/168397444.db2.gz GNTQGGIVYZSDTR-RQJHMYQMSA-N 0 0 159.229 0.999 10 0 ACAERN C[C@@H](O)P([C@@H](C)O)[C@H](C)O 3956958 168397623 /nfs/dbraw/zinc/39/76/23/168397623.db2.gz NMJXGPLDDAHPSL-HCWXCVPCSA-N 0 0 166.157 0.483 10 0 ACAERN C[C@@H](O)Cc1cccc(O)c1CO 96914627 168397645 /nfs/dbraw/zinc/39/76/45/168397645.db2.gz SSOPLZDQPYANFQ-SSDOTTSWSA-N 0 0 182.219 0.808 10 0 ACAERN C[C@@H](O)C[C@@H]1CCS(=O)(=O)C1 43656792 168397748 /nfs/dbraw/zinc/39/77/48/168397748.db2.gz XXELTEIMNGOKMS-RQJHMYQMSA-N 0 0 178.253 0.192 10 0 ACAERN C[C@@H](O)C[C@@H]1CN(C)CCC1=O 76598557 168397763 /nfs/dbraw/zinc/39/77/63/168397763.db2.gz RUBZUZCGYULTSV-HTQZYQBOSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@@H](O)Oc1ccc(N)cc1N 33975220 168397791 /nfs/dbraw/zinc/39/77/91/168397791.db2.gz OQWWMUWGSBRNMA-YFKPBYRVSA-N 0 0 168.196 0.568 10 0 ACAERN C[C@@H](O)Cn1cccc1 36437500 168397811 /nfs/dbraw/zinc/39/78/11/168397811.db2.gz UJMFUOHZAQFYCK-SSDOTTSWSA-N 0 0 125.171 0.869 10 0 ACAERN C[C@@H](O)C[C@H](O)Cc1ccoc1 6036753 168397862 /nfs/dbraw/zinc/39/78/62/168397862.db2.gz VTUSNBRLKKKEAC-APPZFPTMSA-N 0 0 170.208 0.954 10 0 in-vitro ACAERN C[C@@H](O)C[C@H]1CN(C)CCC1=O 76598560 168397970 /nfs/dbraw/zinc/39/79/70/168397970.db2.gz RUBZUZCGYULTSV-SFYZADRCSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@@H](O)[C@@H](O)c1ccc2c(c1)OCO2 15112851 168397987 /nfs/dbraw/zinc/39/79/87/168397987.db2.gz YIRAEUKOPKEBHB-LHLIQPBNSA-N 0 0 196.202 0.830 10 0 ACAERN C[C@@H](O)C[C@H]1COCCC1=O 76592970 168398004 /nfs/dbraw/zinc/39/80/04/168398004.db2.gz JKFBBCBBPFFGJY-RQJHMYQMSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@@H](O)[C@@H](N)C(=O)OC1CCCC1 48632230 168398052 /nfs/dbraw/zinc/39/80/52/168398052.db2.gz VLZSAQRJEBBABP-HTRCEHHLSA-N 0 0 187.239 0.180 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nc(C(C)(C)C)no1 21038695 168398084 /nfs/dbraw/zinc/39/80/84/168398084.db2.gz XOQWNLMVNUNFQE-PHDIDXHHSA-N 0 0 199.254 0.748 10 0 ACAERN C[C@@H](O)[C@@H](N)C(=O)c1ccccc1 211668815 168398100 /nfs/dbraw/zinc/39/81/00/168398100.db2.gz SESKOKIATWAFIY-VXNVDRBHSA-N 0 0 179.219 0.577 10 0 ACAERN C[C@@H](O)N1C[C@@H](F)[C@H](F)C1 90770420 168398104 /nfs/dbraw/zinc/39/81/04/168398104.db2.gz DMLZWOWSUJJYJL-HSUXUTPPSA-N 0 0 151.156 0.317 10 0 ACAERN C[C@@H](O)C[C@H]1CCS(=O)(=O)C1 43656795 168398167 /nfs/dbraw/zinc/39/81/67/168398167.db2.gz XXELTEIMNGOKMS-RNFRBKRXSA-N 0 0 178.253 0.192 10 0 ACAERN C[C@@H](O)C[C@@H]1CCCO1 37465090 168398185 /nfs/dbraw/zinc/39/81/85/168398185.db2.gz CAHGFMDHALWJAS-RQJHMYQMSA-N 0 0 130.187 0.936 10 0 ACAERN C[C@@H](O)Cc1ccc[nH]1 37624280 168398241 /nfs/dbraw/zinc/39/82/41/168398241.db2.gz DXQDBDDCDQHPBD-ZCFIWIBFSA-N 0 0 125.171 0.938 10 0 ACAERN C[C@@H](O)C[C@H]1CSCC1=O 76593771 168398266 /nfs/dbraw/zinc/39/82/66/168398266.db2.gz AQDKKAUHIYBHRU-RITPCOANSA-N 0 0 160.238 0.689 10 0 ACAERN C[C@@H](O)[C@H]1CCC(C)(C)N1O 238467234 168398451 /nfs/dbraw/zinc/39/84/51/168398451.db2.gz GNTQGGIVYZSDTR-RNFRBKRXSA-N 0 0 159.229 0.999 10 0 ACAERN C[C@@H](O)[C@H]1C(=O)N[C@@H]1C(=O)C(C)(C)C 38846075 168398628 /nfs/dbraw/zinc/39/86/28/168398628.db2.gz ODKDFZRUOMLXEW-QYNIQEEDSA-N 0 0 199.250 0.097 10 0 ACAERN C[C@@H](O)[C@H](C)Cc1cnn(C)c1 50543714 168398714 /nfs/dbraw/zinc/39/87/14/168398714.db2.gz SYEZQKXZOHTSDY-HTQZYQBOSA-N 0 0 168.240 0.980 10 0 ACAERN C[C@@H](O)c1[nH]ccc(=O)c1O 39059579 168398749 /nfs/dbraw/zinc/39/87/49/168398749.db2.gz KYRFFJKCXRTVNH-SCSAIBSYSA-N 0 0 155.153 0.134 10 0 ACAERN C[C@@H](O)[C@H](N)C(=O)OC1CCCC1 48632228 168398868 /nfs/dbraw/zinc/39/88/68/168398868.db2.gz VLZSAQRJEBBABP-SVRRBLITSA-N 0 0 187.239 0.180 10 0 ACAERN C[C@@H](O)[C@H](N)c1nc(C(C)(C)C)no1 21038705 168398911 /nfs/dbraw/zinc/39/89/11/168398911.db2.gz XOQWNLMVNUNFQE-RITPCOANSA-N 0 0 199.254 0.748 10 0 ACAERN C[C@@H](O)[C@H](N)c1nc(C2CC2)no1 21009913 168398930 /nfs/dbraw/zinc/39/89/30/168398930.db2.gz ZIBJTOZWKIZVDB-XINAWCOVSA-N 0 0 183.211 0.328 10 0 ACAERN C[C@@H](O)c1cc(F)nnc1F 39088824 168398937 /nfs/dbraw/zinc/39/89/37/168398937.db2.gz AQUKLHANJSTRLS-GSVOUGTGSA-N 0 0 160.123 0.808 10 0 ACAERN C[C@@H](O)[C@H](O)c1ccc2c(c1)OCO2 15112855 168398946 /nfs/dbraw/zinc/39/89/46/168398946.db2.gz YIRAEUKOPKEBHB-LDWIPMOCSA-N 0 0 196.202 0.830 10 0 ACAERN C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)O 17111351 168398954 /nfs/dbraw/zinc/39/89/54/168398954.db2.gz KJWYPJHLSVXIRM-WCTZXXKLSA-N 0 0 190.239 0.268 10 0 ACAERN C[C@@H](O)[C@H](C)CCS(C)(=O)=O 43658706 168399353 /nfs/dbraw/zinc/39/93/53/168399353.db2.gz YXTIODRJKDHKJO-RNFRBKRXSA-N 0 0 180.269 0.438 10 0 ACAERN C[C@@H](O)c1cc(N)c[nH]c1=O 40546602 168399448 /nfs/dbraw/zinc/39/94/48/168399448.db2.gz ZZGABLSZVPBPHX-SCSAIBSYSA-N 0 0 154.169 0.010 10 0 ACAERN C[C@@H](O)[C@H](N)C(=O)c1ccccc1 211668649 168399604 /nfs/dbraw/zinc/39/96/04/168399604.db2.gz SESKOKIATWAFIY-APPZFPTMSA-N 0 0 179.219 0.577 10 0 ACAERN C[C@@H](O)c1cc(CN(C)C)on1 39113367 168399654 /nfs/dbraw/zinc/39/96/54/168399654.db2.gz QQBRMIMLWUCRCK-ZCFIWIBFSA-N 0 0 170.212 0.790 10 0 ACAERN C[C@@H](O)c1ccc(-n2cnnn2)cc1 52925 168399719 /nfs/dbraw/zinc/39/97/19/168399719.db2.gz FSEYIGSLWSCLTM-SSDOTTSWSA-N 0 0 190.206 0.716 10 0 ACAERN C[C@@H](O)[C@H](C)CCO 34266060 168399724 /nfs/dbraw/zinc/39/97/24/168399724.db2.gz WOHXXIWTEHLCQK-PHDIDXHHSA-N 0 0 118.176 0.386 10 0 ACAERN C[C@@H](O)[C@H](C)[C@@H]1CCS(=O)(=O)C1 43658710 168399759 /nfs/dbraw/zinc/39/97/59/168399759.db2.gz QVSWXVVNJZWKKE-XLPZGREQSA-N 0 0 192.280 0.438 10 0 ACAERN C[C@@H](O)c1cc(N)cn(C)c1=O 40546614 168399911 /nfs/dbraw/zinc/39/99/11/168399911.db2.gz LLLCESTZQBYWIJ-RXMQYKEDSA-N 0 0 168.196 0.021 10 0 ACAERN C[C@@H](O)C1N=NC(=S)N1 43647151 168401260 /nfs/dbraw/zinc/40/12/60/168401260.db2.gz RUSZPSJFTALCOY-UWTATZPHSA-N 0 0 145.187 0.147 10 0 ACAERN C[C@@H](O)c1ccncn1 39053347 168401578 /nfs/dbraw/zinc/40/15/78/168401578.db2.gz FCQKOPJZMPKYGR-RXMQYKEDSA-N 0 0 124.143 0.530 10 0 ACAERN C[C@@H](OC[C@@H]1CCCO1)C(N)=S 43515008 168402094 /nfs/dbraw/zinc/40/20/94/168402094.db2.gz WXBKTVPHAXSILM-RQJHMYQMSA-N 0 0 189.280 0.857 10 0 ACAERN C[C@@H](OC[C@H]1CCOC1)C(N)=S 43515353 168402882 /nfs/dbraw/zinc/40/28/82/168402882.db2.gz QEIWHVZUMRLQIW-RQJHMYQMSA-N 0 0 189.280 0.714 10 0 ACAERN C[C@@H]([C@@H]1CCCO1)N1C(=O)C=CC1=O 35736003 168404544 /nfs/dbraw/zinc/40/45/44/168404544.db2.gz KVSATAPSXJMKAW-YUMQZZPRSA-N 0 0 195.218 0.479 10 0 ACAERN C[C@@H]([C@H]1CCCO1)N1CCC(=O)C1=O 49646950 168404689 /nfs/dbraw/zinc/40/46/89/168404689.db2.gz VCUJUHYIQGELPB-IONNQARKSA-N 0 0 197.234 0.355 10 0 ACAERN C[C@@H](c1ccccc1)N1C[C@H]1C(N)=O 229774530 168404996 /nfs/dbraw/zinc/40/49/96/168404996.db2.gz PUPRTGJZBLTWDQ-FFVMOWJJSA-N 0 0 190.246 0.917 10 0 ACAERN C[C@@H]([C@H](O)c1ccccc1)N(C)N 19167342 168405460 /nfs/dbraw/zinc/40/54/60/168405460.db2.gz UDOPVWKLUOHIID-WPRPVWTQSA-N 0 0 180.251 0.914 10 0 ACAERN C[C@@H]1C(=O)CCCS1(=O)=O 196316157 168406139 /nfs/dbraw/zinc/40/61/39/168406139.db2.gz QCOPWTQHYKWKDP-RXMQYKEDSA-N 0 0 162.210 0.153 10 0 ACAERN C[C@@H]1C(=O)CCC12OCCO2 196196897 168407570 /nfs/dbraw/zinc/40/75/70/168407570.db2.gz QRHAZSGXQJZZRV-ZCFIWIBFSA-N 0 0 156.181 0.729 10 0 ACAERN C[C@@H]1C=CCC(C=O)=N1 39050552 168407857 /nfs/dbraw/zinc/40/78/57/168407857.db2.gz JZHGVQFDUCMTBB-ZCFIWIBFSA-N 0 0 123.155 0.975 10 0 ACAERN C[C@@H]1C(=O)NCCCN1C(=O)C1CC1 336538771 168408189 /nfs/dbraw/zinc/40/81/89/168408189.db2.gz SFALMENXBANFQA-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@@H]1C(=O)[C@@H]2CCCN2C1=O 100284556 168408372 /nfs/dbraw/zinc/40/83/72/168408372.db2.gz FRWSZACDFDKXSD-RITPCOANSA-N 0 0 153.181 0.196 10 0 ACAERN C[C@@H]1C=CCN(C#N)C1 95930612 168408485 /nfs/dbraw/zinc/40/84/85/168408485.db2.gz YDAUZDGZGSTHOP-SSDOTTSWSA-N 0 0 122.171 0.975 10 0 ACAERN C[C@@H]1C(=O)NC1(C)C 32218177 168409009 /nfs/dbraw/zinc/40/90/09/168409009.db2.gz JFBUBHRVMZNJIN-SCSAIBSYSA-N 0 0 113.160 0.531 10 0 ACAERN C[C@@H]1C=CN(C)C(=O)N1C 5735543 168409495 /nfs/dbraw/zinc/40/94/95/168409495.db2.gz WAYDNYGUKUTTCL-ZCFIWIBFSA-N 0 0 140.186 0.886 10 0 ACAERN C[C@@H]1C=CCC(=O)N1 104733324 168409504 /nfs/dbraw/zinc/40/95/04/168409504.db2.gz VGVYIZZUPCTLRN-RXMQYKEDSA-N 0 0 111.144 0.451 10 0 ACAERN C[C@@H]1CC(=O)N2CC=C[C@@H]12 95932263 168410181 /nfs/dbraw/zinc/41/01/81/168410181.db2.gz IKXKGCSOHQYORH-RQJHMYQMSA-N 0 0 137.182 0.793 10 0 ACAERN C[C@@H]1CC(=O)NN1c1ncccc1N 22147818 168410745 /nfs/dbraw/zinc/41/07/45/168410745.db2.gz QMBOVCQLGFAQIX-ZCFIWIBFSA-N 0 0 192.222 0.294 10 0 ACAERN C[C@@H]1CC(=O)N(C)C(=O)N1C 77260923 168411108 /nfs/dbraw/zinc/41/11/08/168411108.db2.gz NAPOZSSVEUJGRA-RXMQYKEDSA-N 0 0 156.185 0.289 10 0 ACAERN C[C@@H]1CC(C)(C)N=C(CO)O1 39407458 168411746 /nfs/dbraw/zinc/41/17/46/168411746.db2.gz ODJACBVCJIWIAG-ZCFIWIBFSA-N 0 0 157.213 0.965 10 0 ACAERN 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/nfs/dbraw/zinc/42/94/29/168429429.db2.gz CCLQZHNZTJRMBK-RXMQYKEDSA-N 0 0 138.174 0.570 10 0 ACAERN C[C@@H]1CCN(C(=O)N[C@H](C)C(N)=O)C1 334925441 168429856 /nfs/dbraw/zinc/42/98/56/168429856.db2.gz PIPNFJCPYLTWDF-RNFRBKRXSA-N 0 0 199.254 0.962 10 0 ACAERN C[C@@H]1CCN(C(=O)NCCC(N)=O)C1 334255731 168430879 /nfs/dbraw/zinc/43/08/79/168430879.db2.gz OFZQCCLLYBXOMV-SSDOTTSWSA-N 0 0 199.254 0.963 10 0 ACAERN C[C@@H]1CCN2C(=O)CC[C@@]12O 196699104 168434231 /nfs/dbraw/zinc/43/42/31/168434231.db2.gz FKBQOWSPKBHXFN-HTRCEHHLSA-N 0 0 155.197 0.337 10 0 ACAERN C[C@@H]1CC[NH2+]Cc2c1o[n-]c2=O 34179555 168434311 /nfs/dbraw/zinc/43/43/11/168434311.db2.gz OKDCALFAUOOLAM-RXMQYKEDSA-N 0 0 168.196 0.977 10 0 ACAERN C[C@@H]1CCN[C@@H](c2nc(N)no2)C1 34484532 168434739 /nfs/dbraw/zinc/43/47/39/168434739.db2.gz NWRZYPJRDKHTDS-PHDIDXHHSA-N 0 0 182.227 0.712 10 0 ACAERN C[C@@H]1CC[C@@H](CC(=O)[O-])[NH2+]C1 21986799 168436422 /nfs/dbraw/zinc/43/64/22/168436422.db2.gz XWQPOWNMVPBGIO-RQJHMYQMSA-N 0 0 157.213 0.849 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/nfs/dbraw/zinc/43/84/85/168438485.db2.gz NTBMYWXZDKTQMU-RKDXNWHRSA-N 0 0 182.267 0.907 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)C1(C)COC1 306539320 168438510 /nfs/dbraw/zinc/43/85/10/168438510.db2.gz QJBHQXFHZRTTCO-SFYZADRCSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1CC[C@@H]1N1C(=O)CN(C)C1=O 306479943 168438542 /nfs/dbraw/zinc/43/85/42/168438542.db2.gz IITPLPZPSBHFDE-RQJHMYQMSA-N 0 0 182.223 0.679 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)NCCO 306512729 168438555 /nfs/dbraw/zinc/43/85/55/168438555.db2.gz QJLXBWDYSRRWSW-RQJHMYQMSA-N 0 0 172.228 0.076 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)Cn1cccn1 334416726 168438664 /nfs/dbraw/zinc/43/86/64/168438664.db2.gz NZOBXFCLOTUFJS-BDAKNGLRSA-N 0 0 193.250 0.798 10 0 ACAERN C[C@@H]1CC[C@@H]([NH3+])[C@@]1(C)C(=O)[O-] 72266716 168438747 /nfs/dbraw/zinc/43/87/47/168438747.db2.gz RIEWLUWSVNCRGN-JKMUOGBPSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)N1CCOCC1 306218940 168438761 /nfs/dbraw/zinc/43/87/61/168438761.db2.gz PECVZGPZPHKFFQ-BDAKNGLRSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1ncn(C)n1 336183754 168438788 /nfs/dbraw/zinc/43/87/88/168438788.db2.gz YCAQXMNUHWGGIG-RQJHMYQMSA-N 0 0 194.238 0.343 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)C1(O)CCC1 307211461 168438848 /nfs/dbraw/zinc/43/88/48/168438848.db2.gz SRLVBMSRQDOVCZ-SFYZADRCSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)N1CC(CO)C1 334288609 168439131 /nfs/dbraw/zinc/43/91/31/168439131.db2.gz ZLBBKBHDEMTMNS-APPZFPTMSA-N 0 0 198.266 0.419 10 0 ACAERN C[C@@H]1CC[C@@H]([NH3+])[C@H]1C(=O)[O-] 39083158 168439407 /nfs/dbraw/zinc/43/94/07/168439407.db2.gz BOROYIIFTARKLX-PBXRRBTRSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H]1CC[C@@](O)(c2ccco2)NC1=O 205575718 168439981 /nfs/dbraw/zinc/43/99/81/168439981.db2.gz JBFHSBCJEPPIOP-GMSGAONNSA-N 0 0 195.218 0.971 10 0 ACAERN C[C@@H]1CC[C@@H]2CC(=O)NN12 145033553 168440410 /nfs/dbraw/zinc/44/04/10/168440410.db2.gz ZBQHKVDYGMJSCJ-PHDIDXHHSA-N 0 0 140.186 0.274 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)N2CC(CO)C2)C1 334591233 168440845 /nfs/dbraw/zinc/44/08/45/168440845.db2.gz PITOSJNQNCVXOT-SCZZXKLOSA-N 0 0 197.278 0.873 10 0 ACAERN C[C@@H]1CC[C@H](CC(=O)[O-])[NH2+]C1 21986802 168440865 /nfs/dbraw/zinc/44/08/65/168440865.db2.gz XWQPOWNMVPBGIO-RNFRBKRXSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1CC[C@@](O)(C(C)(C)O)C(=O)C1 6031145 168440944 /nfs/dbraw/zinc/44/09/44/168440944.db2.gz XLMBNVAYUFZAML-XCBNKYQSSA-N 0 0 186.251 0.878 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1cn(C)nn1 336506839 168441891 /nfs/dbraw/zinc/44/18/91/168441891.db2.gz DDPDEQAIXRBPSM-RNFRBKRXSA-N 0 0 194.238 0.343 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)NCCO 306512728 168441999 /nfs/dbraw/zinc/44/19/99/168441999.db2.gz QJLXBWDYSRRWSW-RNFRBKRXSA-N 0 0 172.228 0.076 10 0 ACAERN C[C@@H]1CC[C@H](N2CC(=O)N(C)C2)C1 307620111 168442578 /nfs/dbraw/zinc/44/25/78/168442578.db2.gz NTBMYWXZDKTQMU-BDAKNGLRSA-N 0 0 182.267 0.907 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1ncn(C)n1 336183753 168442764 /nfs/dbraw/zinc/44/27/64/168442764.db2.gz YCAQXMNUHWGGIG-RNFRBKRXSA-N 0 0 194.238 0.343 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1cnn(C)c1 334199041 168442931 /nfs/dbraw/zinc/44/29/31/168442931.db2.gz OXCSXYAWDUZVJJ-VXNVDRBHSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@@H]1CCc2c(nnn2CCO)C1 62430445 168443285 /nfs/dbraw/zinc/44/32/85/168443285.db2.gz SRLTVBYOSNARHR-SSDOTTSWSA-N 0 0 181.239 0.395 10 0 ACAERN C[C@@H]1CCc2c1ncc[n+]2[O-] 39113434 168443474 /nfs/dbraw/zinc/44/34/74/168443474.db2.gz IRXIKOPWGMAZGZ-ZCFIWIBFSA-N 0 0 150.181 0.765 10 0 ACAERN C[C@@H]1CCc2nccc(=O)n21 39080034 168443696 /nfs/dbraw/zinc/44/36/96/168443696.db2.gz VAOLNWDEJMUXOX-ZCFIWIBFSA-N 0 0 150.181 0.751 10 0 ACAERN C[C@@H]1CCc2[nH]c(=O)[nH]c(=O)c21 72266730 168443701 /nfs/dbraw/zinc/44/37/01/168443701.db2.gz NVQZFEBDEQAZDP-SCSAIBSYSA-N 0 0 166.180 0.113 10 0 ACAERN C[C@@H]1CC[C@](O)(c2ccco2)NC1=O 205575691 168443883 /nfs/dbraw/zinc/44/38/83/168443883.db2.gz JBFHSBCJEPPIOP-XCBNKYQSSA-N 0 0 195.218 0.971 10 0 ACAERN C[C@@H]1CN(C(N)=S)CC(C)(C)O1 45709527 168445158 /nfs/dbraw/zinc/44/51/58/168445158.db2.gz WORXJTGKQCARMO-ZCFIWIBFSA-N 0 0 188.296 0.729 10 0 ACAERN C[C@@H]1CN(C(=O)[O-])[C@H](C)C[NH2+]1 90411371 168445311 /nfs/dbraw/zinc/44/53/11/168445311.db2.gz MVWFPRWHZFBWSY-PHDIDXHHSA-N 0 0 158.201 0.347 10 0 ACAERN C[C@@H]1CN(C(=O)C2CC(=O)C2)[C@@H]1C 335972158 168445735 /nfs/dbraw/zinc/44/57/35/168445735.db2.gz YPROWJSJHSRIPF-RNFRBKRXSA-N 0 0 181.235 0.832 10 0 ACAERN C[C@@H]1CN(C(=O)c2ccnn2C)[C@@H]1C 336165347 168445889 /nfs/dbraw/zinc/44/58/89/168445889.db2.gz LEQOPVMUGKGXNF-HTQZYQBOSA-N 0 0 193.250 0.901 10 0 ACAERN C[C@@H]1CN(C(=O)c2cnn(C)c2)[C@@H]1C 335976655 168446036 /nfs/dbraw/zinc/44/60/36/168446036.db2.gz TYYTYMJZXIIKKX-HTQZYQBOSA-N 0 0 193.250 0.901 10 0 ACAERN C[C@@H]1CN(C(=O)c2ccnnc2)[C@@H]1C 334285086 168446321 /nfs/dbraw/zinc/44/63/21/168446321.db2.gz BGRAJICXEHVMOQ-HTQZYQBOSA-N 0 0 191.234 0.957 10 0 ACAERN C[C@@H]1CCn2nnnc21 6250572 168446488 /nfs/dbraw/zinc/44/64/88/168446488.db2.gz QRWXXANTWUIJKQ-SCSAIBSYSA-N 0 0 124.147 0.180 10 0 ACAERN C[C@@H]1CN(C(N)=O)C[C@@H](C)O1 22220268 168446573 /nfs/dbraw/zinc/44/65/73/168446573.db2.gz QWCPQZIITWPWQE-PHDIDXHHSA-N 0 0 158.201 0.174 10 0 ACAERN C[C@@H]1CN(C=O)C[C@@H](C)O1 34413650 168449520 /nfs/dbraw/zinc/44/95/20/168449520.db2.gz FTMXVDOMPAZWLQ-RNFRBKRXSA-N 0 0 143.186 0.252 10 0 ACAERN C[C@@H]1CN(c2cnn(C)c2)CCC1=O 49693740 168453560 /nfs/dbraw/zinc/45/35/60/168453560.db2.gz CIIFYFROKQJFMQ-MRVPVSSYSA-N 0 0 193.250 0.835 10 0 ACAERN C[C@@H]1CN(N=O)CO1 6031196 168453812 /nfs/dbraw/zinc/45/38/12/168453812.db2.gz XNOOYCHPRQVDCU-SCSAIBSYSA-N 0 0 116.120 0.346 10 0 ACAERN C[C@@H]1CN(N=O)C(=O)NC1=O 6031180 168454011 /nfs/dbraw/zinc/45/40/11/168454011.db2.gz VHNPZOQVSSWOJZ-GSVOUGTGSA-N 0 0 157.129 0.060 10 0 ACAERN C[C@@H]1CN(N=O)CCC1=O 6031187 168454678 /nfs/dbraw/zinc/45/46/78/168454678.db2.gz OPALKWYJMHLEAL-RXMQYKEDSA-N 0 0 142.158 0.579 10 0 ACAERN C[C@@H]1CNC2(CCCC2)C(=O)O1 58425313 168456021 /nfs/dbraw/zinc/45/60/21/168456021.db2.gz WVBJHZFWLWGCIW-SSDOTTSWSA-N 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0.195 10 0 ACAERN C[C@@H]1NC(=O)N(c2ccccc2)[C@H]1O 27657509 168482471 /nfs/dbraw/zinc/48/24/71/168482471.db2.gz WYYAXSKEGSIYFF-CBAPKCEASA-N 0 0 192.218 0.923 10 0 ACAERN C[C@@H]1N=c2ccccc2=CC1=O 100208030 168482700 /nfs/dbraw/zinc/48/27/00/168482700.db2.gz LRUINIXCQQPWJZ-ZETCQYMHSA-N 0 0 159.188 0.058 10 0 ACAERN C[C@@H]1N=CCN1 34366566 168482843 /nfs/dbraw/zinc/48/28/43/168482843.db2.gz DPLBVYHGXCMXPW-SCSAIBSYSA-N 0 0 84.122 0.006 10 0 ACAERN C[C@@H]1NC(c2ccccc2)=NNC1=O 20159846 168482987 /nfs/dbraw/zinc/48/29/87/168482987.db2.gz MEGIDEMPJKLDMQ-ZETCQYMHSA-N 0 0 189.218 0.456 10 0 ACAERN C[C@H]1C(=O)N[C@@H](C)N1C 39120598 168483199 /nfs/dbraw/zinc/48/31/99/168483199.db2.gz KFIWMMDEPDZDHH-CRCLSJGQSA-N 0 0 128.175 0.623 10 0 ACAERN C[C@@H]1NC(=O)CC[C@H]1C 39120616 168483376 /nfs/dbraw/zinc/48/33/76/168483376.db2.gz OVGWDFPNXYRAPV-RITPCOANSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@@H]1N=C(N)O[C@H]1C 39650823 168483527 /nfs/dbraw/zinc/48/35/27/168483527.db2.gz CBBZZWUQMBKNEY-IMJSIDKUSA-N 0 0 114.148 0.108 10 0 ACAERN C[C@@H]1NCC(=O)N1Cc1ccccc1 84452091 168483732 /nfs/dbraw/zinc/48/37/32/168483732.db2.gz LYFRDHMDASVEIQ-SECBINFHSA-N 0 0 190.246 0.964 10 0 ACAERN C[C@@H]1NCCN(C2CCCC2)C1=O 16944319 168485641 /nfs/dbraw/zinc/48/56/41/168485641.db2.gz SSDZDXOEVMSWBR-QMMMGPOBSA-N 0 0 182.267 0.749 10 0 ACAERN C[C@@H]1Nn2cnnc2S[C@H]1C 36150560 168486340 /nfs/dbraw/zinc/48/63/40/168486340.db2.gz FPIVEQMFSDJAMG-WHFBIAKZSA-N 0 0 170.241 0.704 10 0 ACAERN C[C@@H]1OCC[C@]1(O)C1CC1 23798578 168487191 /nfs/dbraw/zinc/48/71/91/168487191.db2.gz LRVGOKQYUNAWPB-POYBYMJQSA-N 0 0 142.198 0.936 10 0 ACAERN C[C@@H]1OCCC[C@H]1C(=O)NCCF 306224038 168487628 /nfs/dbraw/zinc/48/76/28/168487628.db2.gz DBRNRZDCJLWYBA-JGVFFNPUSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@@H]1OCC[C@H]1S(=O)(=O)N(C)C 307199705 168488341 /nfs/dbraw/zinc/48/83/41/168488341.db2.gz BOZJLRJTSSTQPC-NKWVEPMBSA-N 0 0 193.268 0.055 10 0 ACAERN C[C@@H]1O[C@H]1CCCO 39232956 168489358 /nfs/dbraw/zinc/48/93/58/168489358.db2.gz HXLRYYFYBFWVBV-WDSKDSINSA-N 0 0 116.160 0.546 10 0 ACAERN C[C@@H]1O[C@H]2CCCCN2C1=O 196083192 168489646 /nfs/dbraw/zinc/48/96/46/168489646.db2.gz MSSIGCUAUGLQNT-BQBZGAKWSA-N 0 0 155.197 0.744 10 0 ACAERN C[C@@H]1SCC[C@]1(C[NH3+])CC(=O)[O-] 83277383 168490597 /nfs/dbraw/zinc/49/05/97/168490597.db2.gz LTIPOHJETLMPPL-POYBYMJQSA-N 0 0 189.280 0.932 10 0 ACAERN C[C@@H]1[C@@H](C)N(O)C(C)(C)CN1O 39113928 168490781 /nfs/dbraw/zinc/49/07/81/168490781.db2.gz QTMMAVVCBFHHKX-RNFRBKRXSA-N 0 0 174.244 0.938 10 0 ACAERN C[C@@H]1SCC[C@@]1([NH3+])C(=O)[O-] 83269451 168491380 /nfs/dbraw/zinc/49/13/80/168491380.db2.gz ILLOXZMECFTOKZ-NJGYIYPDSA-N 0 0 161.226 0.294 10 0 ACAERN C[C@@H]1SC(=O)N(C)[C@@H]1O 39059049 168491559 /nfs/dbraw/zinc/49/15/59/168491559.db2.gz ARHGJXNEMMBPRN-IUYQGCFVSA-N 0 0 147.199 0.492 10 0 ACAERN C[C@@H]1SCC[C@@]1(C[NH3+])CC(=O)[O-] 83277381 168492035 /nfs/dbraw/zinc/49/20/35/168492035.db2.gz LTIPOHJETLMPPL-XPUUQOCRSA-N 0 0 189.280 0.932 10 0 ACAERN C[C@@H]1[C@@H](O)CCCN1Cc1cc[nH]n1 336216329 168493537 /nfs/dbraw/zinc/49/35/37/168493537.db2.gz SQDMWEOURGMKPW-SCZZXKLOSA-N 0 0 195.266 0.755 10 0 ACAERN C[C@@H]1[C@@H](O)CCCN1C(=O)N(C)C 307131464 168493630 /nfs/dbraw/zinc/49/36/30/168493630.db2.gz GOFPHVSSCHVJPA-SFYZADRCSA-N 0 0 186.255 0.513 10 0 ACAERN C[C@@H]1[C@H](N)c2ccccc2S1(=O)=O 43636241 168493846 /nfs/dbraw/zinc/49/38/46/168493846.db2.gz PYTURSATUBZXEZ-MUWHJKNJSA-N 0 0 197.259 0.862 10 0 ACAERN C[C@@]([NH3+])(CCCn1ccnc1)C(=O)[O-] 45432108 168494059 /nfs/dbraw/zinc/49/40/59/168494059.db2.gz AULFSGMDXGYCRW-SECBINFHSA-N 0 0 197.238 0.465 10 0 ACAERN C[C@@](C[NH3+])(Cc1ccccn1)C(=O)[O-] 11633085 168494518 /nfs/dbraw/zinc/49/45/18/168494518.db2.gz NACRAFYCXRBTCB-JTQLQIEISA-N 0 0 194.234 0.674 10 0 ACAERN C[C@@]([NH3+])(CCOCC1CC1)C(=O)[O-] 45504788 168494898 /nfs/dbraw/zinc/49/48/98/168494898.db2.gz JNTRHPKMIZTDIM-SECBINFHSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cc[nH]c1 71496258 168495063 /nfs/dbraw/zinc/49/50/63/168495063.db2.gz SUOYMHWVABYBHQ-MRVPVSSYSA-N 0 0 168.196 0.663 10 0 ACAERN C[C@@]([NH3+])(Cc1ccco1)C(=O)[O-] 41168209 168496658 /nfs/dbraw/zinc/49/66/58/168496658.db2.gz SQCFPJJWFKTCKF-MRVPVSSYSA-N 0 0 169.180 0.624 10 0 ACAERN C[C@@]([NH2+]C1CC1)(C(=O)[O-])C1CC1 37183429 168496786 /nfs/dbraw/zinc/49/67/86/168496786.db2.gz JAAWIOGIWZKELE-VIFPVBQESA-N 0 0 169.224 0.992 10 0 ACAERN C[C@@]1(C(=O)N2CCCOC2)CCCO1 336631300 168498171 /nfs/dbraw/zinc/49/81/71/168498171.db2.gz YRHWQDBTQHSYBF-JTQLQIEISA-N 0 0 199.250 0.762 10 0 ACAERN C[C@@]1(C(=O)N2CCCCO2)CCOC1 336319015 168498271 /nfs/dbraw/zinc/49/82/71/168498271.db2.gz DQQODGKANAXUDD-SNVBAGLBSA-N 0 0 199.250 0.967 10 0 ACAERN C[C@@]1(C(=O)N2CCCO2)CCOC1 307224707 168498335 /nfs/dbraw/zinc/49/83/35/168498335.db2.gz SVDZYAFDESNVPA-SECBINFHSA-N 0 0 185.223 0.577 10 0 ACAERN CCNC(=O)N[C@H]1CCC[C@H]1OC 136086307 343974557 /nfs/dbraw/zinc/97/45/57/343974557.db2.gz YNGXUPKHXOMYPW-JGVFFNPUSA-N 0 0 186.255 0.873 10 0 ACAERN C[C@@]1(C2CCC2)NC(=O)NC1=O 82856067 168499833 /nfs/dbraw/zinc/49/98/33/168499833.db2.gz PPZGHJMFQKNUHT-QMMMGPOBSA-N 0 0 168.196 0.385 10 0 ACAERN C[C@@]1(CO)CC=CC[C@H]1CO 196424634 168500459 /nfs/dbraw/zinc/50/04/59/168500459.db2.gz XJINJMKZLVQZML-IUCAKERBSA-N 0 0 156.225 0.944 10 0 ACAERN C[C@@]1(O)CC[C@@H](C(N)=O)C1 39064365 168502698 /nfs/dbraw/zinc/50/26/98/168502698.db2.gz MPGPZRUJSAJPBV-IYSWYEEDSA-N 0 0 143.186 0.023 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)c2ccc[nH]2)C1 335252632 168502966 /nfs/dbraw/zinc/50/29/66/168502966.db2.gz YOJXDYFIVDWZQM-WKFQBHICSA-N 0 0 194.234 0.658 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)c2cn[nH]c2)C1 335268229 168503028 /nfs/dbraw/zinc/50/30/28/168503028.db2.gz NIARVGVPWYOKFL-OTSSQURYSA-N 0 0 195.222 0.053 10 0 ACAERN C[C@@]1(O)CCCO1 2029280 168503298 /nfs/dbraw/zinc/50/32/98/168503298.db2.gz WBESQMVRIKXRFL-YFKPBYRVSA-N 0 0 102.133 0.505 10 0 ACAERN C[C@@]1(O)CCCN1N=O 39094909 168503382 /nfs/dbraw/zinc/50/33/82/168503382.db2.gz UYQPIISMNHXELW-RXMQYKEDSA-N 0 0 130.147 0.472 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)CC2CC2)C1 335261485 168503463 /nfs/dbraw/zinc/50/34/63/168503463.db2.gz TUGCRZVXNIMICP-WAAGHKOSSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)c2ccoc2)C1 335252578 168503533 /nfs/dbraw/zinc/50/35/33/168503533.db2.gz VKRPSYVKTRTXSW-WAAGHKOSSA-N 0 0 195.218 0.923 10 0 ACAERN C[C@@]1(O)CN2C=CC=CC2=N1 39059155 168503611 /nfs/dbraw/zinc/50/36/11/168503611.db2.gz NZHUYUJZDAAHSZ-MRVPVSSYSA-N 0 0 150.181 0.493 10 0 ACAERN C[C@@]1(c2ccccc2)O[C@H]1C(N)=O 1594564 168504215 /nfs/dbraw/zinc/50/42/15/168504215.db2.gz GPGCVLMDAHRNJI-WPRPVWTQSA-N 0 0 177.203 0.786 10 0 ACAERN C[C@@]1(c2ccccn2)NCCNC1=O 51924580 168504438 /nfs/dbraw/zinc/50/44/38/168504438.db2.gz SGGNKZAGTBAAGH-JTQLQIEISA-N 0 0 191.234 0.016 10 0 ACAERN C[C@@]12CCC(=O)[C@H]1CC(=O)OC2 214788476 168504596 /nfs/dbraw/zinc/50/45/96/168504596.db2.gz UGQWNZIXJKIMRE-MUWHJKNJSA-N 0 0 168.192 0.919 10 0 ACAERN C[C@@]12C=C[C@@H](CC1)N(C=O)O2 39062446 168504953 /nfs/dbraw/zinc/50/49/53/168504953.db2.gz XDYAEAOMNCPQQS-JGVFFNPUSA-N 0 0 153.181 0.867 10 0 ACAERN C[C@@]12CC(=O)CC[C@@H]1O2 39132068 168504982 /nfs/dbraw/zinc/50/49/82/168504982.db2.gz LGNAVYDBKFCTDJ-NKWVEPMBSA-N 0 0 126.155 0.897 10 0 ACAERN C[C@@]1(c2ccncc2)NCCNC1=O 51924701 168505018 /nfs/dbraw/zinc/50/50/18/168505018.db2.gz PEAPOIRSTITZON-JTQLQIEISA-N 0 0 191.234 0.016 10 0 ACAERN C[C@@]1(c2ccccc2)O[C@@H]1C(N)=O 1594562 168505231 /nfs/dbraw/zinc/50/52/31/168505231.db2.gz GPGCVLMDAHRNJI-SCZZXKLOSA-N 0 0 177.203 0.786 10 0 ACAERN C[C@@]12CCC(=O)C[C@]1(O)CCC2=O 4529375 168505311 /nfs/dbraw/zinc/50/53/11/168505311.db2.gz PUHCDQVSBDIJTM-VHSXEESVSA-N 0 0 182.219 0.840 10 0 in-vitro ACAERN C[C@@]12CNC(=O)[C@]1(C)C2 39094739 168506188 /nfs/dbraw/zinc/50/61/88/168506188.db2.gz NHZFMNJIMNAGGS-RQJHMYQMSA-N 0 0 125.171 0.533 10 0 ACAERN C[C@@]12OCCN1CCS2 39079393 168506437 /nfs/dbraw/zinc/50/64/37/168506437.db2.gz UGSRHFKYAAXZFI-LURJTMIESA-N 0 0 145.227 0.739 10 0 ACAERN C[C@H](C(=O)N1CCCC1)C(N)=S 44828416 168512513 /nfs/dbraw/zinc/51/25/13/168512513.db2.gz QPXYEFFYWGEIID-LURJTMIESA-N 0 0 186.280 0.531 10 0 ACAERN C[C@H](C(=O)N1CC(=O)N(C)C1)C1CC1 334575882 168512591 /nfs/dbraw/zinc/51/25/91/168512591.db2.gz JOXUPVMSVOOKPB-ZETCQYMHSA-N 0 0 196.250 0.291 10 0 ACAERN C[C@H](C(=O)NC1CC1)N1CCCO1 306819082 168513631 /nfs/dbraw/zinc/51/36/31/168513631.db2.gz GKRRFHJMALQWRA-SSDOTTSWSA-N 0 0 184.239 0.291 10 0 ACAERN C[C@H](C(=O)NC1CCC1)C(N)=S 52211718 168513751 /nfs/dbraw/zinc/51/37/51/168513751.db2.gz JCMWCMOWMJPZLJ-YFKPBYRVSA-N 0 0 186.280 0.577 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]1CSCC[NH2+]1 82398981 168514497 /nfs/dbraw/zinc/51/44/97/168514497.db2.gz IUYZUIFSYGLRJS-WDSKDSINSA-N 0 0 175.253 0.412 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])c1cccnc1 57936313 168514542 /nfs/dbraw/zinc/51/45/42/168514542.db2.gz IODUQCWTQQRCJQ-XPUUQOCRSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]1CCC[NH2+]1 82409483 168514806 /nfs/dbraw/zinc/51/48/06/168514806.db2.gz XHUBIECCHFNXIA-WDSKDSINSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]1[NH2+]CCc2nc[nH]c21 82389869 168514867 /nfs/dbraw/zinc/51/48/67/168514867.db2.gz PEDOYYOROYDVCI-CAHLUQPWSA-N 0 0 195.222 0.317 10 0 ACAERN C[C@H](C(=O)[O-])C1=[NH+]CCN1C 82406418 168515241 /nfs/dbraw/zinc/51/52/41/168515241.db2.gz JQXKASATTFZAQF-YFKPBYRVSA-N 0 0 156.185 0.051 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]1CCCC[NH2+]1 82405959 168515307 /nfs/dbraw/zinc/51/53/07/168515307.db2.gz VPFKXQPGMUEDNR-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]1CSCC[NH2+]1 82398983 168515357 /nfs/dbraw/zinc/51/53/57/168515357.db2.gz IUYZUIFSYGLRJS-NTSWFWBYSA-N 0 0 175.253 0.412 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])c1ccncc1 57936337 168515706 /nfs/dbraw/zinc/51/57/06/168515706.db2.gz UPKUJFSHFIKEEF-XPUUQOCRSA-N 0 0 180.207 0.802 10 0 ACAERN C[C@H](C(N)=O)c1ccc(N)cc1 39297453 168515880 /nfs/dbraw/zinc/51/58/80/168515880.db2.gz YVUJUJYBPUQLQU-LURJTMIESA-N 0 0 164.208 0.858 10 0 ACAERN C[C@H](C(N)=O)n1cc[nH]c1=S 35795848 168515939 /nfs/dbraw/zinc/51/59/39/168515939.db2.gz CXLHXCHWGJQDAM-SCSAIBSYSA-N 0 0 171.225 0.592 10 0 ACAERN C[C@H](C(N)=O)N1CC(C(F)(F)F)C1 306265082 168517266 /nfs/dbraw/zinc/51/72/66/168517266.db2.gz CUHUZNVGVNXWIG-SCSAIBSYSA-N 0 0 196.172 0.354 10 0 ACAERN C[C@H](C(F)F)[C@@H]([NH3+])C(=O)[O-] 5671806 168517680 /nfs/dbraw/zinc/51/76/80/168517680.db2.gz JITMBQBFCHBXQH-STHAYSLISA-N 0 0 153.128 0.300 10 0 ACAERN C[C@H](C1CC1)N1CCC(=O)C1=O 49646947 168519142 /nfs/dbraw/zinc/51/91/42/168519142.db2.gz UAYZHUKFASVHKT-ZCFIWIBFSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@H](CC(=O)[O-])C1=[NH+]CCCN1C 82393295 168519980 /nfs/dbraw/zinc/51/99/80/168519980.db2.gz FNSOEPJGUCWLMZ-SSDOTTSWSA-N 0 0 184.239 0.831 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1CCC[C@H](O)C1 42469141 168520266 /nfs/dbraw/zinc/52/02/66/168520266.db2.gz NJFCWROALXDYOY-SFYZADRCSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@H](CC(=O)[O-])[NH+]1CCC(O)CC1 35750916 168521695 /nfs/dbraw/zinc/52/16/95/168521695.db2.gz KYHNACMPUHBBAX-SSDOTTSWSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@H](CC(N)=O)C(=O)N1CCCCC1 49811892 168522362 /nfs/dbraw/zinc/52/23/62/168522362.db2.gz BMCPQHNJBGFMRW-MRVPVSSYSA-N 0 0 198.266 0.510 10 0 ACAERN C[C@H](CC(F)(F)F)[C@H]([NH3+])C(=O)[O-] 167087595 168522589 /nfs/dbraw/zinc/52/25/89/168522589.db2.gz IISHLMOFSAYIEX-DMTCNVIQSA-N 0 0 185.145 0.987 10 0 ACAERN C[C@H](C[NH+](C)C)NC(=S)[S-] 33649414 168526053 /nfs/dbraw/zinc/52/60/53/168526053.db2.gz OUZPRJADQOPFJN-RXMQYKEDSA-N 0 0 178.326 0.741 10 0 ACAERN C[C@H](C[NH3+])OC(C)(C)C(=O)[O-] 17533280 168530937 /nfs/dbraw/zinc/53/09/37/168530937.db2.gz LWKYSTHTMLMVIY-RXMQYKEDSA-N 0 0 161.201 0.213 10 0 ACAERN C[C@H](C[NH2+]C[C@@H]1CCCO1)C(=O)[O-] 35758191 168533459 /nfs/dbraw/zinc/53/34/59/168533459.db2.gz XHLKAMRRSGOJCO-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@H](C[NH2+]C1CC1)C(=O)[O-] 35757360 168534121 /nfs/dbraw/zinc/53/41/21/168534121.db2.gz NKCZNPHEDJXHCU-RXMQYKEDSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@H](C[NH+]1CCSCC1)C(=O)[O-] 35759485 168534445 /nfs/dbraw/zinc/53/44/45/168534445.db2.gz LLRAKEARTHFUQF-SSDOTTSWSA-N 0 0 189.280 0.756 10 0 ACAERN C[C@H](CNN)C(F)(F)F 96663616 168535330 /nfs/dbraw/zinc/53/53/30/168535330.db2.gz ULTAKUKHKGKZMN-GSVOUGTGSA-N 0 0 142.124 0.648 10 0 ACAERN C[C@H](CO)NC(=O)c1cccc(N)c1 35599231 168535812 /nfs/dbraw/zinc/53/58/12/168535812.db2.gz WXVJXPHWVYMRGN-SSDOTTSWSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@H](CO)CO[C@@H]1CCCO1 166565561 168535848 /nfs/dbraw/zinc/53/58/48/168535848.db2.gz QUQPOXQBSBPDMV-HTQZYQBOSA-N 0 0 160.213 0.768 10 0 ACAERN C[C@H](CO)Nc1cccnn1 52816021 168536639 /nfs/dbraw/zinc/53/66/39/168536639.db2.gz SCHNQHMLMSMOCG-ZCFIWIBFSA-N 0 0 153.185 0.269 10 0 ACAERN C[C@H](CO)NCC(F)(F)F 35604187 168536670 /nfs/dbraw/zinc/53/66/70/168536670.db2.gz CIKVSEDOCBNPGF-SCSAIBSYSA-N 0 0 157.135 0.519 10 0 ACAERN C[C@H](CO)Nc1nsnc1Cl 37372389 168537307 /nfs/dbraw/zinc/53/73/07/168537307.db2.gz RBNSUOXDZFKMSL-GSVOUGTGSA-N 0 0 193.659 0.984 10 0 ACAERN C[C@H](CO)Nc1ccncn1 40863089 168537315 /nfs/dbraw/zinc/53/73/15/168537315.db2.gz NFHKNHYNAOMUJJ-ZCFIWIBFSA-N 0 0 153.185 0.269 10 0 ACAERN C[C@H](Cc1ccccc1N)C(N)=O 83427521 168537997 /nfs/dbraw/zinc/53/79/97/168537997.db2.gz CSMXODFQQXMQFT-SSDOTTSWSA-N 0 0 178.235 0.933 10 0 ACAERN C[C@H](Cc1ccco1)NC(=S)NN 42591454 168539110 /nfs/dbraw/zinc/53/91/10/168539110.db2.gz ZVIFRVIXFCPVRP-ZCFIWIBFSA-N 0 0 199.279 0.548 10 0 ACAERN C[C@H](Cn1cccn1)NC(N)=S 42541410 168540014 /nfs/dbraw/zinc/54/00/14/168540014.db2.gz HLYCKOVWDHHSOU-ZCFIWIBFSA-N 0 0 184.268 0.105 10 0 ACAERN C[C@H](Cn1cccnc1=O)C(N)=S 36678385 168540748 /nfs/dbraw/zinc/54/07/48/168540748.db2.gz CORNROYOQDOBQH-ZCFIWIBFSA-N 0 0 197.263 0.166 10 0 ACAERN C[C@H](F)CCN1C(=O)N[C@H](C)C1=O 307299166 168540773 /nfs/dbraw/zinc/54/07/73/168540773.db2.gz RFWMXAYDYPRYCX-NTSWFWBYSA-N 0 0 188.202 0.675 10 0 ACAERN C[C@H]([NH3+])Cc1ccc(O)c(C(=O)[O-])c1 44410431 168550379 /nfs/dbraw/zinc/55/03/79/168550379.db2.gz ZAFMVDQSGFPTDN-LURJTMIESA-N 0 0 195.218 0.980 10 0 ACAERN C[C@H]([NH3+])c1c[nH]c(C(=O)[O-])c1 82843130 168555852 /nfs/dbraw/zinc/55/58/52/168555852.db2.gz BFPWDTKQVIKKDO-BYPYZUCNSA-N 0 0 154.169 0.733 10 0 ACAERN C[C@H](N)c1nc(C[C@@H]2CCCO2)no1 20009419 168559015 /nfs/dbraw/zinc/55/90/15/168559015.db2.gz QCWWAHUPSUZKFP-BQBZGAKWSA-N 0 0 197.238 0.811 10 0 ACAERN C[C@H](N)c1nnc(C(C)(C)CO)o1 83341034 168560814 /nfs/dbraw/zinc/56/08/14/168560814.db2.gz ALUAXORTOBKXAM-YFKPBYRVSA-N 0 0 185.227 0.359 10 0 ACAERN C[C@H](NC(=O)C(C)(C)C)C(N)=S 41066703 168561505 /nfs/dbraw/zinc/56/15/05/168561505.db2.gz XJJVLKAOGZWFKV-YFKPBYRVSA-N 0 0 188.296 0.823 10 0 ACAERN C[C@H](NC(=O)C1CCC1)C(N)=S 40351757 168562077 /nfs/dbraw/zinc/56/20/77/168562077.db2.gz KZLDCBREBKDHEE-YFKPBYRVSA-N 0 0 186.280 0.577 10 0 ACAERN C[C@H](NC(=O)c1c[nH]nc1N)C1CC1 35734194 168562671 /nfs/dbraw/zinc/56/26/71/168562671.db2.gz IFXHRKRTWCTGSX-YFKPBYRVSA-N 0 0 194.238 0.520 10 0 ACAERN C[C@H](NC(=O)c1ccon1)C(N)=S 44586250 168563157 /nfs/dbraw/zinc/56/31/57/168563157.db2.gz HRSJPUVDYPKIBT-BYPYZUCNSA-N 0 0 199.235 0.079 10 0 ACAERN C[C@H](NC(N)=O)c1ccncc1 35126377 168563545 /nfs/dbraw/zinc/56/35/45/168563545.db2.gz WZXAYACTQBGBDI-LURJTMIESA-N 0 0 165.196 0.811 10 0 ACAERN C[C@H](NC(N)=O)c1ccccc1N 37179062 168563569 /nfs/dbraw/zinc/56/35/69/168563569.db2.gz PJGBVWSLZXJBCP-LURJTMIESA-N 0 0 179.223 0.998 10 0 ACAERN C[C@H](NC(=S)NN)c1ccncc1 35693849 168563593 /nfs/dbraw/zinc/56/35/93/168563593.db2.gz NTDKHDXGQGIKTM-LURJTMIESA-N 0 0 196.279 0.480 10 0 ACAERN C[C@H](NC(=O)c1cc(F)c[nH]1)C(N)=O 334302453 168564017 /nfs/dbraw/zinc/56/40/17/168564017.db2.gz FERPQJSNKCPPMM-BYPYZUCNSA-N 0 0 199.185 0.807 10 0 ACAERN C[C@H](NCC(F)(F)F)C(N)=O 26515752 168564913 /nfs/dbraw/zinc/56/49/13/168564913.db2.gz KPDBLQLJAVRZFZ-VKHMYHEASA-N 0 0 170.134 0.012 10 0 ACAERN C[C@H]([NH2+]CC(=O)[O-])[C@@H]1CCCO1 35247617 168565621 /nfs/dbraw/zinc/56/56/21/168565621.db2.gz MUCPILQMLFWJON-BQBZGAKWSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@H]([NH2+]CC(=O)[O-])c1ccncc1 36723144 168565863 /nfs/dbraw/zinc/56/58/63/168565863.db2.gz SJSGXQALKDMKRT-ZETCQYMHSA-N 0 0 180.207 0.817 10 0 ACAERN C[C@H]([NH2+]CC[C@@H]1CCCO1)C(=O)[O-] 43627523 168567590 /nfs/dbraw/zinc/56/75/90/168567590.db2.gz GOPUHEVHFMNSDT-YUMQZZPRSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@H](NCc1ccccn1)C(N)=O 20307846 168568446 /nfs/dbraw/zinc/56/84/46/168568446.db2.gz AZKDJUFOVWEQPK-ZETCQYMHSA-N 0 0 179.223 0.045 10 0 ACAERN C[C@H](NO)C1CC1 38972799 168569407 /nfs/dbraw/zinc/56/94/07/168569407.db2.gz KKXZWXBNMRJTEF-BYPYZUCNSA-N 0 0 101.149 0.764 10 0 ACAERN C[C@H]([NH2+][C@@H]1CN2CCC1CC2)C(=O)[O-] 49355656 168570071 /nfs/dbraw/zinc/57/00/71/168570071.db2.gz HLJRSXSMBKATEW-IONNQARKSA-N 0 0 198.266 0.143 10 0 ACAERN C[C@H](NS(C)(=O)=O)[C@H]1CCCO1 14221023 168570233 /nfs/dbraw/zinc/57/02/33/168570233.db2.gz WRPNPLIYLQJRSU-NKWVEPMBSA-N 0 0 193.268 0.103 10 0 ACAERN C[C@H](Nc1ccccc1)C(N)=O 20307400 168570476 /nfs/dbraw/zinc/57/04/76/168570476.db2.gz PGBIPKRJYRBDCT-ZETCQYMHSA-N 0 0 164.208 0.972 10 0 ACAERN C[C@H](Nc1ccc(N)cc1F)C(N)=O 35794033 168570987 /nfs/dbraw/zinc/57/09/87/168570987.db2.gz RCLAHHUHOJVWBU-YFKPBYRVSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@H](Nc1cccc(F)c1N)C(N)=O 37419690 168571196 /nfs/dbraw/zinc/57/11/96/168571196.db2.gz OOYKCCOQONIJSF-YFKPBYRVSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@H](Nc1cc(N)cc(F)c1)C(N)=O 37668010 168571830 /nfs/dbraw/zinc/57/18/30/168571830.db2.gz QALXJJDQXDRBOY-YFKPBYRVSA-N 0 0 197.213 0.694 10 0 ACAERN C[C@H](O)C(=O)N1CC(C(C)(C)C)C1 335097760 168572770 /nfs/dbraw/zinc/57/27/70/168572770.db2.gz PNDLETSFHXCEQQ-ZETCQYMHSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@H](O)C(=O)NC1(C(F)F)CC1 306243170 168572974 /nfs/dbraw/zinc/57/29/74/168572974.db2.gz WIYYGPVBVZVJKN-BYPYZUCNSA-N 0 0 179.166 0.281 10 0 ACAERN C[C@H](Nc1nccs1)C(N)=O 35149209 168573025 /nfs/dbraw/zinc/57/30/25/168573025.db2.gz FQQDFGHPGQPLMH-BYPYZUCNSA-N 0 0 171.225 0.429 10 0 ACAERN C[C@H](O)C(=O)N1CCCC12CCC2 306262288 168573064 /nfs/dbraw/zinc/57/30/64/168573064.db2.gz LXZNYTVMDBKCQR-QMMMGPOBSA-N 0 0 183.251 0.912 10 0 ACAERN C[C@H](O)C(=O)N1CCO[C@@H](C2CC2)C1 335841831 168573418 /nfs/dbraw/zinc/57/34/18/168573418.db2.gz CCLZCAXRNUFYMZ-IONNQARKSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@H](O)C(=O)N1CCC[C@](C)(F)C1 334525951 168573517 /nfs/dbraw/zinc/57/35/17/168573517.db2.gz NHEIDBIJKHCRJG-CBAPKCEASA-N 0 0 189.230 0.718 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)c1ccc[nH]1 161337252 168573939 /nfs/dbraw/zinc/57/39/39/168573939.db2.gz IHANLKFOUKMPBU-ZETCQYMHSA-N 0 0 196.250 0.904 10 0 ACAERN C[C@H](O)CCCN1C(=O)CCCC1=O 45621081 168573973 /nfs/dbraw/zinc/57/39/73/168573973.db2.gz ZRLYVCRSAXCRGJ-QMMMGPOBSA-N 0 0 199.250 0.687 10 0 ACAERN C[C@H](O)C(=O)Nc1cccc(N)c1 36949441 168574019 /nfs/dbraw/zinc/57/40/19/168574019.db2.gz YQYVLWVGSOGIDU-LURJTMIESA-N 0 0 180.207 0.588 10 0 ACAERN C[C@H](O)CCC(C)(C)O 39414338 168574023 /nfs/dbraw/zinc/57/40/23/168574023.db2.gz KZWQVDXGMOSSNY-LURJTMIESA-N 0 0 132.203 0.918 10 0 ACAERN C[C@H](O)C(=O)Nc1ccc(F)c(N)c1 34978152 168574222 /nfs/dbraw/zinc/57/42/22/168574222.db2.gz HLLSUQJRYFSBTJ-YFKPBYRVSA-N 0 0 198.197 0.727 10 0 ACAERN C[C@H](O)C1=NC(C)(C)CO1 39069305 168574296 /nfs/dbraw/zinc/57/42/96/168574296.db2.gz SUWXWZNHYXGPMK-YFKPBYRVSA-N 0 0 143.186 0.575 10 0 ACAERN C[C@H](O)CCC1OCCO1 84308119 168574350 /nfs/dbraw/zinc/57/43/50/168574350.db2.gz WHISAYSFVWWLRC-LURJTMIESA-N 0 0 146.186 0.520 10 0 ACAERN C[C@H](O)C(=O)OC/C=C\Cl 95934419 168574523 /nfs/dbraw/zinc/57/45/23/168574523.db2.gz RHFDADZFLRVTLN-KQLGLEPJSA-N 0 0 164.588 0.663 10 0 ACAERN C[C@H](O)CCCCn1cccnc1=O 45620811 168574528 /nfs/dbraw/zinc/57/45/28/168574528.db2.gz LKQAHXJKPDPGEI-VIFPVBQESA-N 0 0 196.250 0.794 10 0 ACAERN C[C@H](O)CC(=O)C(F)(F)F 33580412 168574661 /nfs/dbraw/zinc/57/46/61/168574661.db2.gz QMWQXHSXRNEPIG-VKHMYHEASA-N 0 0 156.103 0.889 10 0 ACAERN C[C@H](O)CCN1C(=O)CCCC1=O 44186078 168574841 /nfs/dbraw/zinc/57/48/41/168574841.db2.gz FYIRXBUXQUZALP-ZETCQYMHSA-N 0 0 185.223 0.296 10 0 ACAERN C[C@H](O)CCN1CCCc2n[nH]cc21 335605931 168575078 /nfs/dbraw/zinc/57/50/78/168575078.db2.gz UUOBVZQJLUDEDQ-QMMMGPOBSA-N 0 0 195.266 0.933 10 0 ACAERN C[C@H](O)CCN1CCOC1=O 44185400 168576332 /nfs/dbraw/zinc/57/63/32/168576332.db2.gz URBCAZWIKWWXTR-LURJTMIESA-N 0 0 159.185 0.210 10 0 ACAERN C[C@H](O)CC[C@H](C)CO 34364866 168576601 /nfs/dbraw/zinc/57/66/01/168576601.db2.gz DLPUSSBLZXSHCZ-BQBZGAKWSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@H](O)CCO[C@H]1CCCO1 104846503 168576957 /nfs/dbraw/zinc/57/69/57/168576957.db2.gz SYLUJEUNRDGIGI-YUMQZZPRSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@H](O)CCn1ncsc1=O 306464330 168577011 /nfs/dbraw/zinc/57/70/11/168577011.db2.gz MJISOMWNZBSSQN-YFKPBYRVSA-N 0 0 174.225 0.076 10 0 ACAERN C[C@H](O)CNC(=O)Cc1ccccn1 35609359 168577389 /nfs/dbraw/zinc/57/73/89/168577389.db2.gz FKFSOJGUMGUHNB-QMMMGPOBSA-N 0 0 194.234 0.121 10 0 ACAERN C[C@H](O)CNC(=O)N1CC[C@@H](C)C1 306570170 168577561 /nfs/dbraw/zinc/57/75/61/168577561.db2.gz MRQOPYUWNFOUBK-SFYZADRCSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@H](O)CN(C)c1ccc(CO)cc1 51821862 168578460 /nfs/dbraw/zinc/57/84/60/168578460.db2.gz QTWRLPYVKHCOJK-VIFPVBQESA-N 0 0 195.262 0.996 10 0 ACAERN C[C@H](O)CN(C)c1ccc(N)nc1 51819661 168578617 /nfs/dbraw/zinc/57/86/17/168578617.db2.gz ASTUBWPHJZSTOC-ZETCQYMHSA-N 0 0 181.239 0.481 10 0 ACAERN C[C@H](O)CN1C(=O)OC[C@@H]1C 6130057 168578970 /nfs/dbraw/zinc/57/89/70/168578970.db2.gz DQDLABREMRLREN-WDSKDSINSA-N 0 0 159.185 0.208 10 0 ACAERN C[C@H](O)CNCc1csnn1 36902209 168579650 /nfs/dbraw/zinc/57/96/50/168579650.db2.gz ABCHQMUGPKDJQX-YFKPBYRVSA-N 0 0 173.241 0.009 10 0 ACAERN C[C@H](O)CNC(=O)c1cc(F)c[nH]1 306379496 168579887 /nfs/dbraw/zinc/57/98/87/168579887.db2.gz QENCEAHEDNFQNN-YFKPBYRVSA-N 0 0 186.186 0.264 10 0 ACAERN C[C@H](O)CNc1cccnn1 52816016 168581123 /nfs/dbraw/zinc/58/11/23/168581123.db2.gz KBKCYOQVRSGJNV-LURJTMIESA-N 0 0 153.185 0.269 10 0 ACAERN C[C@H](O)CNc1nsnc1Cl 37372383 168581261 /nfs/dbraw/zinc/58/12/61/168581261.db2.gz RGFOLCWMRIDPKX-VKHMYHEASA-N 0 0 193.659 0.984 10 0 ACAERN C[C@H](O)CNc1ccc(C(N)=O)cc1 37489546 168581281 /nfs/dbraw/zinc/58/12/81/168581281.db2.gz OYXAFOOVIIZEEO-ZETCQYMHSA-N 0 0 194.234 0.578 10 0 ACAERN C[C@H](O)C[C@@H](O)Cc1ccoc1 6020950 168581608 /nfs/dbraw/zinc/58/16/08/168581608.db2.gz VTUSNBRLKKKEAC-IONNQARKSA-N 0 0 170.208 0.954 10 0 in-vitro ACAERN C[C@H](O)C[C@@H]1CCCO1 37465088 168581681 /nfs/dbraw/zinc/58/16/81/168581681.db2.gz CAHGFMDHALWJAS-BQBZGAKWSA-N 0 0 130.187 0.936 10 0 ACAERN C[C@H](O)COCC[C@H]1OC[C@H](C)O1 255979597 168581883 /nfs/dbraw/zinc/58/18/83/168581883.db2.gz ISXSLRJOKOCGQZ-CIUDSAMLSA-N 0 0 190.239 0.535 10 0 ACAERN C[C@H](O)C[C@H]1CCCO1 37465092 168582006 /nfs/dbraw/zinc/58/20/06/168582006.db2.gz CAHGFMDHALWJAS-NKWVEPMBSA-N 0 0 130.187 0.936 10 0 ACAERN C[C@H](O)C[C@@H]1CSCC1=O 76593762 168582104 /nfs/dbraw/zinc/58/21/04/168582104.db2.gz AQDKKAUHIYBHRU-NTSWFWBYSA-N 0 0 160.238 0.689 10 0 ACAERN C[C@H](O)[C@@H]1C=C[C@@H]([C@H]2CCC(=O)O2)O1 40424330 168582423 /nfs/dbraw/zinc/58/24/23/168582423.db2.gz SJSGYYGIRSKXTM-XSPKLOCKSA-N 0 0 198.218 0.396 10 0 ACAERN C[C@H](O)[C@@H]1CCC(C)(C)N1O 238474072 168582522 /nfs/dbraw/zinc/58/25/22/168582522.db2.gz GNTQGGIVYZSDTR-BQBZGAKWSA-N 0 0 159.229 0.999 10 0 ACAERN C[C@H](O)[C@@H](N)C(=O)OC1CCCC1 48632229 168582619 /nfs/dbraw/zinc/58/26/19/168582619.db2.gz VLZSAQRJEBBABP-POYBYMJQSA-N 0 0 187.239 0.180 10 0 ACAERN C[C@H](O)[C@@H]1C=C[C@H](CCO)C1=O 39072690 168582698 /nfs/dbraw/zinc/58/26/98/168582698.db2.gz KCZKEOFMFDDKTG-RNJXMRFFSA-N 0 0 170.208 0.121 10 0 ACAERN C[C@H](O)[C@@H](N)c1nnc(C2CCC2)o1 83342716 168583281 /nfs/dbraw/zinc/58/32/81/168583281.db2.gz QIGMJYNAXMIYGL-CAHLUQPWSA-N 0 0 197.238 0.718 10 0 ACAERN C[C@H](O)[C@@H]1C=C[C@H]([C@@H]2CCC(=O)O2)O1 15122038 168583422 /nfs/dbraw/zinc/58/34/22/168583422.db2.gz SJSGYYGIRSKXTM-MAUMQABQSA-N 0 0 198.218 0.396 10 0 ACAERN C[C@H](O)[C@@H](C)CCS(C)(=O)=O 43658707 168583424 /nfs/dbraw/zinc/58/34/24/168583424.db2.gz YXTIODRJKDHKJO-BQBZGAKWSA-N 0 0 180.269 0.438 10 0 ACAERN C[C@H](O)[C@H]1CCC(C)(C)N1O 238423278 168584276 /nfs/dbraw/zinc/58/42/76/168584276.db2.gz GNTQGGIVYZSDTR-NKWVEPMBSA-N 0 0 159.229 0.999 10 0 ACAERN C[C@H](O)[C@H](C)OC[C@@H]1CCOC1 44237725 168584806 /nfs/dbraw/zinc/58/48/06/168584806.db2.gz QUKPVGOQLLVMQR-XHNCKOQMSA-N 0 0 174.240 0.809 10 0 ACAERN C[C@H](O)c1cc(N)cn(C)c1=O 40546612 168585474 /nfs/dbraw/zinc/58/54/74/168585474.db2.gz LLLCESTZQBYWIJ-YFKPBYRVSA-N 0 0 168.196 0.021 10 0 ACAERN C[C@H](O)[C@H]1C=C[C@H](CCO)C1=O 39072692 168585572 /nfs/dbraw/zinc/58/55/72/168585572.db2.gz KCZKEOFMFDDKTG-XLPZGREQSA-N 0 0 170.208 0.121 10 0 ACAERN C[C@H](O)c1nnc(N)s1 43647104 168585965 /nfs/dbraw/zinc/58/59/65/168585965.db2.gz FKIKRCAGPUNEHG-REOHCLBHSA-N 0 0 145.187 0.174 10 0 ACAERN C[C@H](O)c1ncccc1O 38234594 168586236 /nfs/dbraw/zinc/58/62/36/168586236.db2.gz YXIYEKBICGUQRH-YFKPBYRVSA-N 0 0 139.154 0.841 10 0 ACAERN C[C@H](O)c1cnc(N)s1 54160825 168586442 /nfs/dbraw/zinc/58/64/42/168586442.db2.gz SUXKQNSZVCCRGX-VKHMYHEASA-N 0 0 144.199 0.779 10 0 ACAERN C[C@H](O)c1cnc2ncccn12 39081883 168586699 /nfs/dbraw/zinc/58/66/99/168586699.db2.gz YOWJORGUWPKADL-LURJTMIESA-N 0 0 163.180 0.783 10 0 ACAERN C[C@H](O)c1nnc2cccnn12 75853109 168586761 /nfs/dbraw/zinc/58/67/61/168586761.db2.gz HVNJPRQNWDZAQD-YFKPBYRVSA-N 0 0 164.168 0.178 10 0 ACAERN C[C@H](O)c1nc2c([nH]1)CCCN2 106492323 168587246 /nfs/dbraw/zinc/58/72/46/168587246.db2.gz CAUVYTUXSAEWCP-YFKPBYRVSA-N 0 0 167.212 0.821 10 0 ACAERN C[C@H](O)c1nc2ccccc2n1N 33722188 168587262 /nfs/dbraw/zinc/58/72/62/168587262.db2.gz ISYQAWGYCQTSQM-LURJTMIESA-N 0 0 177.207 0.803 10 0 ACAERN C[C@H](ON)C1CC1 14985542 168587500 /nfs/dbraw/zinc/58/75/00/168587500.db2.gz RQCBXRBQKWJKNF-BYPYZUCNSA-N 0 0 101.149 0.675 10 0 ACAERN C[C@H](O[C@H]1CCCC[C@@H]1[NH3+])C(=O)[O-] 39090259 168587587 /nfs/dbraw/zinc/58/75/87/168587587.db2.gz FIUHKTBRAMFTNT-FXQIFTODSA-N 0 0 187.239 0.746 10 0 ACAERN C[C@H](Oc1ccc(N)c(F)c1)C(N)=O 43472477 168587989 /nfs/dbraw/zinc/58/79/89/168587989.db2.gz BAPIYUMNHZVAKR-YFKPBYRVSA-N 0 0 198.197 0.661 10 0 ACAERN C[C@H](Oc1ccc(CO)cc1)C(N)=O 20297275 168588032 /nfs/dbraw/zinc/58/80/32/168588032.db2.gz OOMIBLHEQOPGLK-ZETCQYMHSA-N 0 0 195.218 0.432 10 0 ACAERN C[C@H](Oc1cccc(C[NH3+])c1)C(=O)[O-] 43623365 168588042 /nfs/dbraw/zinc/58/80/42/168588042.db2.gz ZWRPEZGHLBNPBE-ZETCQYMHSA-N 0 0 195.218 0.997 10 0 ACAERN C[C@H](OC[C@@H]1CCCO1)C(N)=S 43515007 168588143 /nfs/dbraw/zinc/58/81/43/168588143.db2.gz WXBKTVPHAXSILM-BQBZGAKWSA-N 0 0 189.280 0.857 10 0 ACAERN C[C@H]([C@H]1CCCO1)N1CCC(=O)C1=O 49646951 168590248 /nfs/dbraw/zinc/59/02/48/168590248.db2.gz VCUJUHYIQGELPB-VXNVDRBHSA-N 0 0 197.234 0.355 10 0 ACAERN C[C@H]1C(=O)CC(C)(C)CNC1=O 196076285 168590812 /nfs/dbraw/zinc/59/08/12/168590812.db2.gz OXAZWTDDZOOPGD-LURJTMIESA-N 0 0 169.224 0.738 10 0 ACAERN C[C@H]1C(=O)CCCS1(=O)=O 196316164 168591685 /nfs/dbraw/zinc/59/16/85/168591685.db2.gz QCOPWTQHYKWKDP-YFKPBYRVSA-N 0 0 162.210 0.153 10 0 ACAERN C[C@H]1C(=O)NC1(C)C 32218178 168592311 /nfs/dbraw/zinc/59/23/11/168592311.db2.gz JFBUBHRVMZNJIN-BYPYZUCNSA-N 0 0 113.160 0.531 10 0 ACAERN C[C@H]1C=CCC(=O)N1 104733327 168592525 /nfs/dbraw/zinc/59/25/25/168592525.db2.gz VGVYIZZUPCTLRN-YFKPBYRVSA-N 0 0 111.144 0.451 10 0 ACAERN C[C@H]1C(=O)[C@H](C)CCS1(=O)=O 196287104 168592955 /nfs/dbraw/zinc/59/29/55/168592955.db2.gz PJJYHANWIDEICJ-RITPCOANSA-N 0 0 176.237 0.399 10 0 ACAERN C[C@H]1C(=O)N2CCC[C@@H]12 39017100 168593122 /nfs/dbraw/zinc/59/31/22/168593122.db2.gz UWGYNAGJGZEIKS-RITPCOANSA-N 0 0 125.171 0.627 10 0 ACAERN C[C@H]1C=CC[C@@H](C(N)=O)O1 104634466 168593350 /nfs/dbraw/zinc/59/33/50/168593350.db2.gz YQSBGYNIGFUHNF-WDSKDSINSA-N 0 0 141.170 0.205 10 0 ACAERN C[C@H]1C(=O)N2CCC[C@H]12 39094793 168593419 /nfs/dbraw/zinc/59/34/19/168593419.db2.gz UWGYNAGJGZEIKS-PHDIDXHHSA-N 0 0 125.171 0.627 10 0 ACAERN C[C@H]1CC(=O)N[C@H]2C[C@@H]12 104692411 168594064 /nfs/dbraw/zinc/59/40/64/168594064.db2.gz VMMBPGXMECNGGH-ZLUOBGJFSA-N 0 0 125.171 0.531 10 0 ACAERN C[C@H]1CC(=O)N(C)[C@H]1C 39077604 168594164 /nfs/dbraw/zinc/59/41/64/168594164.db2.gz WWMXPOREQCEALF-WDSKDSINSA-N 0 0 127.187 0.873 10 0 ACAERN C[C@H]1CC(=O)N2CC=C[C@H]12 255978927 168594209 /nfs/dbraw/zinc/59/42/09/168594209.db2.gz IKXKGCSOHQYORH-NKWVEPMBSA-N 0 0 137.182 0.793 10 0 ACAERN C[C@H]1CC(=O)N(c2cn[nH]c2)C1=O 38051945 168595078 /nfs/dbraw/zinc/59/50/78/168595078.db2.gz VBQZHPZXSQVGIP-YFKPBYRVSA-N 0 0 179.179 0.309 10 0 ACAERN C[C@H]1CC(C(N)=O)=C(N)S1 34386124 168595455 /nfs/dbraw/zinc/59/54/55/168595455.db2.gz GEQFPQWDWJCZTN-VKHMYHEASA-N 0 0 158.226 0.167 10 0 ACAERN C[C@H]1CC(C)(C)N=C(CO)O1 39407459 168595828 /nfs/dbraw/zinc/59/58/28/168595828.db2.gz ODJACBVCJIWIAG-LURJTMIESA-N 0 0 157.213 0.965 10 0 ACAERN C[C@H]1CCC(=O)CO1 95933227 168596423 /nfs/dbraw/zinc/59/64/23/168596423.db2.gz JQVZYONXFQBJLS-YFKPBYRVSA-N 0 0 114.144 0.754 10 0 ACAERN C[C@H]1CC=C(C(=O)[O-])C[NH2+]1 13823717 168597081 /nfs/dbraw/zinc/59/70/81/168597081.db2.gz RCJYULBNWWVJML-YFKPBYRVSA-N 0 0 141.170 0.379 10 0 ACAERN C[C@H]1CCCC(=O)N1C=O 39060937 168597175 /nfs/dbraw/zinc/59/71/75/168597175.db2.gz GZPUNLLJEALHEJ-LURJTMIESA-N 0 0 141.170 0.544 10 0 ACAERN C[C@H]1CCC(=O)N1N(C)C 238474926 168597581 /nfs/dbraw/zinc/59/75/81/168597581.db2.gz NDYYXAPIYJSSMZ-LURJTMIESA-N 0 0 142.202 0.474 10 0 ACAERN C[C@H]1CCC(=O)N1CCCO 39080986 168597718 /nfs/dbraw/zinc/59/77/18/168597718.db2.gz CFEHSLPMLJBVQT-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN C[C@H]1CC=CC(=O)O1 4097623 168598069 /nfs/dbraw/zinc/59/80/69/168598069.db2.gz DYNKRGCMLGUEMN-YFKPBYRVSA-N 0 0 112.128 0.878 10 0 biogenic,in-vivo ACAERN C[C@H]1CCC(=O)N[C@H]1C 39120618 168598126 /nfs/dbraw/zinc/59/81/26/168598126.db2.gz OVGWDFPNXYRAPV-WDSKDSINSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@H]1CCCCN1S(C)(=O)=O 5533514 168599364 /nfs/dbraw/zinc/59/93/64/168599364.db2.gz DCQSAGOTUMTJGE-ZETCQYMHSA-N 0 0 177.269 0.820 10 0 ACAERN C[C@H]1CCCN(C=O)C1 6037540 168602305 /nfs/dbraw/zinc/60/23/05/168602305.db2.gz DZFZYIQSJQMOHP-ZETCQYMHSA-N 0 0 127.187 0.875 10 0 ACAERN C[C@H]1CCCN(CCCO)C1=O 34413527 168603888 /nfs/dbraw/zinc/60/38/88/168603888.db2.gz HSXZHGSDENYTJV-QMMMGPOBSA-N 0 0 171.240 0.627 10 0 ACAERN C[C@H]1CCCN(C)C1=O 6037543 168604003 /nfs/dbraw/zinc/60/40/03/168604003.db2.gz RJLKIAGOYBARJG-LURJTMIESA-N 0 0 127.187 0.875 10 0 ACAERN C[C@H]1CCCN1C(=O)c1c[nH]nc1N 37912450 168605714 /nfs/dbraw/zinc/60/57/14/168605714.db2.gz GCRQJCBNTZKZTD-LURJTMIESA-N 0 0 194.238 0.616 10 0 ACAERN C[C@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 97711983 168605870 /nfs/dbraw/zinc/60/58/70/168605870.db2.gz VSRSIYIWVPNQEI-JGVFFNPUSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@H]1CCCN1C(=O)CC(N)=S 37912156 168606173 /nfs/dbraw/zinc/60/61/73/168606173.db2.gz VLMNJECZKNLRSD-LURJTMIESA-N 0 0 186.280 0.674 10 0 ACAERN C[C@H]1CCCN1N 60025181 168607511 /nfs/dbraw/zinc/60/75/11/168607511.db2.gz XFLSUQGAZBASBN-YFKPBYRVSA-N 0 0 100.165 0.344 10 0 ACAERN C[C@H]1CCC[C@@H](NC(=S)NN)C1 37256295 168609341 /nfs/dbraw/zinc/60/93/41/168609341.db2.gz HBEMLPLRWMCFOU-NKWVEPMBSA-N 0 0 187.312 0.903 10 0 ACAERN C[C@H]1CCC[C@]12ON2CCO 206995318 168612658 /nfs/dbraw/zinc/61/26/58/168612658.db2.gz PLUULRHGMADULO-JVIMKECRSA-N 0 0 157.213 0.742 10 0 ACAERN C[C@H]1CCC[C@H](O)O1 38972817 168613605 /nfs/dbraw/zinc/61/36/05/168613605.db2.gz XCNWVNNDBZRDEA-NTSWFWBYSA-N 0 0 116.160 0.894 10 0 ACAERN C[C@H]1CCCn2nnnc21 2541250 168613880 /nfs/dbraw/zinc/61/38/80/168613880.db2.gz CCLQZHNZTJRMBK-YFKPBYRVSA-N 0 0 138.174 0.570 10 0 ACAERN C[C@H]1CCN(C(=O)N[C@@H](C)CO)C1 307205997 168614426 /nfs/dbraw/zinc/61/44/26/168614426.db2.gz HCHMTXVUMNUEGZ-YUMQZZPRSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@H]1CCN(C(=O)N(C)CC(N)=O)C1 334539321 168614708 /nfs/dbraw/zinc/61/47/08/168614708.db2.gz RIIIFELOUQBAON-ZETCQYMHSA-N 0 0 199.254 0.915 10 0 ACAERN C[C@H]1CCN(C(=O)N[C@H](C)CO)C1 306276553 168614880 /nfs/dbraw/zinc/61/48/80/168614880.db2.gz HCHMTXVUMNUEGZ-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@H]1CCN(C)C(=O)CCC1=O 197516309 168617998 /nfs/dbraw/zinc/61/79/98/168617998.db2.gz LIXBVUKWLWIBHK-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN C[C@H]1CCN2C(=O)CC[C@]12O 196699096 168618234 /nfs/dbraw/zinc/61/82/34/168618234.db2.gz FKBQOWSPKBHXFN-XPUUQOCRSA-N 0 0 155.197 0.337 10 0 ACAERN C[C@H]1CC[NH2+]Cc2c1o[n-]c2=O 34179556 168618291 /nfs/dbraw/zinc/61/82/91/168618291.db2.gz OKDCALFAUOOLAM-YFKPBYRVSA-N 0 0 168.196 0.977 10 0 ACAERN C[C@H]1CCN(S(C)(=O)=O)[C@H]1C 306353058 168618405 /nfs/dbraw/zinc/61/84/05/168618405.db2.gz AJJVEBOMLCQHMD-BQBZGAKWSA-N 0 0 177.269 0.676 10 0 ACAERN C[C@H]1CCNC(=O)OC1 35904521 168619748 /nfs/dbraw/zinc/61/97/48/168619748.db2.gz YKQKQRGCQPCDSZ-YFKPBYRVSA-N 0 0 129.159 0.752 10 0 ACAERN C[C@H]1CCN(c2ncc(N)cn2)C1 40717818 168620205 /nfs/dbraw/zinc/62/02/05/168620205.db2.gz ZFOIATVBPSIPGD-ZETCQYMHSA-N 0 0 178.239 0.905 10 0 ACAERN C[C@H]1CC[NH2+][C@H]1CC(=O)[O-] 82839385 168620550 /nfs/dbraw/zinc/62/05/50/168620550.db2.gz CMYHXTKEDNUSAI-WDSKDSINSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@H]1CC[C@@H](N2CC(=O)N(C)C2)C1 307620114 168621516 /nfs/dbraw/zinc/62/15/16/168621516.db2.gz NTBMYWXZDKTQMU-DTWKUNHWSA-N 0 0 182.267 0.907 10 0 ACAERN C[C@H]1CC[C@@H](CCC(=O)[O-])[NH2+]1 37630757 168621554 /nfs/dbraw/zinc/62/15/54/168621554.db2.gz CSISTRRCXQXQJJ-BQBZGAKWSA-N 0 0 157.213 0.992 10 0 ACAERN C[C@H]1CC[C@@H](NS(C)(=O)=O)C1 128075446 168621576 /nfs/dbraw/zinc/62/15/76/168621576.db2.gz HFXCLLSBYJCBOZ-NKWVEPMBSA-N 0 0 177.269 0.724 10 0 ACAERN C[C@H]1CC[C@@H](CC(=O)[O-])[NH2+]C1 21986801 168621922 /nfs/dbraw/zinc/62/19/22/168621922.db2.gz XWQPOWNMVPBGIO-BQBZGAKWSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H]1CC[C@@](O)(c2ccco2)NC1=O 205575729 168622557 /nfs/dbraw/zinc/62/25/57/168622557.db2.gz JBFHSBCJEPPIOP-OIBJUYFYSA-N 0 0 195.218 0.971 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1cn(C)cn1 336170109 168622565 /nfs/dbraw/zinc/62/25/65/168622565.db2.gz ZBBUCYFZEOJZKF-YUMQZZPRSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)C(=O)NC1CC1 335312999 168622849 /nfs/dbraw/zinc/62/28/49/168622849.db2.gz HQRFMHTXDAIKOT-XPUUQOCRSA-N 0 0 196.250 0.180 10 0 ACAERN C[C@H]1CC[C@@H]1N1C(=O)CN(C)C1=O 306479938 168622876 /nfs/dbraw/zinc/62/28/76/168622876.db2.gz IITPLPZPSBHFDE-BQBZGAKWSA-N 0 0 182.223 0.679 10 0 ACAERN C[C@H]1CC[C@H](C(=O)N2CC(F)C2)O1 306698668 168622923 /nfs/dbraw/zinc/62/29/23/168622923.db2.gz XQWKKWFEECAKOS-POYBYMJQSA-N 0 0 187.214 0.734 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1ccn[nH]1 306286833 168622962 /nfs/dbraw/zinc/62/29/62/168622962.db2.gz FCKIWEHWLULHSL-BQBZGAKWSA-N 0 0 179.223 0.938 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)C1CC(=O)C1 307629096 168623116 /nfs/dbraw/zinc/62/31/16/168623116.db2.gz XEOAMTFPIUWOOG-RCOVLWMOSA-N 0 0 181.235 0.880 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)Cn1cccn1 334416735 168623199 /nfs/dbraw/zinc/62/31/99/168623199.db2.gz NZOBXFCLOTUFJS-IUCAKERBSA-N 0 0 193.250 0.798 10 0 ACAERN C[C@H]1CC[C@@H]1N1C(=O)CNC1=O 307126508 168623204 /nfs/dbraw/zinc/62/32/04/168623204.db2.gz BJSTXKPJWLNUHI-WDSKDSINSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@H]1CC[C@@](O)(C(C)(C)O)C(=O)C1 6037763 168623581 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HVFJZPGVQCBFAE-NTSWFWBYSA-N 0 0 151.165 0.320 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cc(N)c[nH]1 52268336 168664354 /nfs/dbraw/zinc/66/43/54/168664354.db2.gz MBOASHZIDYUVJT-CAHLUQPWSA-N 0 0 179.223 0.735 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)NCC(F)F 306208738 168664387 /nfs/dbraw/zinc/66/43/87/168664387.db2.gz MCCMBMGNGONORD-CRCLSJGQSA-N 0 0 178.182 0.959 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1c[nH]nc1N 52298189 168664456 /nfs/dbraw/zinc/66/44/56/168664456.db2.gz XMIKYEBOAKJGPG-UJURSFKZSA-N 0 0 180.211 0.130 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1(C)COC1 307709573 168664543 /nfs/dbraw/zinc/66/45/43/168664543.db2.gz MUSWHUAEYJNFTM-NKWVEPMBSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)NCCF 306185845 168664652 /nfs/dbraw/zinc/66/46/52/168664652.db2.gz NECRRXREQKYMLD-NTSWFWBYSA-N 0 0 160.192 0.664 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1CC(=O)C1 306708319 168664719 /nfs/dbraw/zinc/66/47/19/168664719.db2.gz KTKXEZMLHJHAIK-YLWLKBPMSA-N 0 0 167.208 0.490 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1CC1 21212021 168664802 /nfs/dbraw/zinc/66/48/02/168664802.db2.gz MSBPDMQJTHZZNU-CAHLUQPWSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@H]1C[C@H]2CCC(=O)N2C1=O 27553677 168665493 /nfs/dbraw/zinc/66/54/93/168665493.db2.gz KBXJAXWTCOQLHU-NTSWFWBYSA-N 0 0 153.181 0.544 10 0 ACAERN C[C@H]1C[C@H]1c1n[nH]c(=S)n1N 34972158 168665806 /nfs/dbraw/zinc/66/58/06/168665806.db2.gz DGVCHYMYGUUOQD-IUYQGCFVSA-N 0 0 170.241 0.778 10 0 ACAERN C[C@H]1C[C@H]1c1nn(C)c(N)c1C(N)=O 33359169 168666174 /nfs/dbraw/zinc/66/61/74/168666174.db2.gz FLINFBMXIGAVHL-CRCLSJGQSA-N 0 0 194.238 0.225 10 0 ACAERN C[C@H]1Cc2ccc(=O)[nH]c2O1 75539071 168666611 /nfs/dbraw/zinc/66/66/11/168666611.db2.gz XSKKWJCPTWBNMK-YFKPBYRVSA-N 0 0 151.165 0.698 10 0 ACAERN C[C@H]1Cc2cncnc2N1 82410900 168667050 /nfs/dbraw/zinc/66/70/50/168667050.db2.gz DQNTZSKWVFGDMH-YFKPBYRVSA-N 0 0 135.170 0.833 10 0 ACAERN C[C@H]1N=c2ccccc2=CC1=O 100208026 168667645 /nfs/dbraw/zinc/66/76/45/168667645.db2.gz LRUINIXCQQPWJZ-SSDOTTSWSA-N 0 0 159.188 0.058 10 0 ACAERN C[C@H]1NC(=O)[C@@H](C)N1C 39120592 168667889 /nfs/dbraw/zinc/66/78/89/168667889.db2.gz KFIWMMDEPDZDHH-UHNVWZDZSA-N 0 0 128.175 0.623 10 0 ACAERN C[C@H]1NC(=O)[C@H](C)S1 34338075 168668186 /nfs/dbraw/zinc/66/81/86/168668186.db2.gz LLGYDFJRYWBWSE-IMJSIDKUSA-N 0 0 131.200 0.584 10 0 ACAERN C[C@H]1NCC(=O)N1Cc1ccccc1 84452095 168668623 /nfs/dbraw/zinc/66/86/23/168668623.db2.gz LYFRDHMDASVEIQ-VIFPVBQESA-N 0 0 190.246 0.964 10 0 ACAERN C[C@H]1NC(=O)N(c2ccccc2)[C@H]1O 27657511 168669108 /nfs/dbraw/zinc/66/91/08/168669108.db2.gz WYYAXSKEGSIYFF-APPZFPTMSA-N 0 0 192.218 0.923 10 0 ACAERN C[C@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1 6066796 168669687 /nfs/dbraw/zinc/66/96/87/168669687.db2.gz MQQSPQRNCBFBSG-CRCLSJGQSA-N 0 0 175.253 0.901 10 0 in-vitro ACAERN C[C@H]1N[C@H]1C(=O)OC(C)(C)C 18671516 168670432 /nfs/dbraw/zinc/67/04/32/168670432.db2.gz AMNHGLOBGIPOMF-PHDIDXHHSA-N 0 0 157.213 0.688 10 0 ACAERN C[C@H]1Nc2ncccc2S(=O)(=O)N1 13555585 168670507 /nfs/dbraw/zinc/67/05/07/168670507.db2.gz VVWCMQZVFFXGAN-YFKPBYRVSA-N 0 0 199.235 0.131 10 0 ACAERN C[C@H]1NN=C2C(=O)CCC[C@@H]21 45821516 168670725 /nfs/dbraw/zinc/67/07/25/168670725.db2.gz RWXPMASAMCKLFI-PHDIDXHHSA-N 0 0 152.197 0.703 10 0 ACAERN C[C@H]1N[C@@H](C)NC(=S)N1C 39095309 168670867 /nfs/dbraw/zinc/67/08/67/168670867.db2.gz RURATLMKWYZPNW-UHNVWZDZSA-N 0 0 159.258 0.088 10 0 ACAERN C[C@H]1[NH2+]CCn2cnc(C(=O)[O-])c21 82396041 168670936 /nfs/dbraw/zinc/67/09/36/168670936.db2.gz HRTRZOKWEDDNNK-RXMQYKEDSA-N 0 0 181.195 0.246 10 0 ACAERN C[C@H]1Nc2cc(N)nc(=S)n2N1 104481396 168671090 /nfs/dbraw/zinc/67/10/90/168671090.db2.gz BWDSMSVRXZLHIW-VKHMYHEASA-N 0 0 183.240 0.510 10 0 ACAERN C[C@H]1OC(C)(C)O[C@@H]1C(N)=O 39065441 168671294 /nfs/dbraw/zinc/67/12/94/168671294.db2.gz IQAMGQPYDDYBAI-UHNVWZDZSA-N 0 0 159.185 0.012 10 0 ACAERN C[C@H]1OCCC[C@@H]1C(=O)N(C)C 306271861 168672074 /nfs/dbraw/zinc/67/20/74/168672074.db2.gz WKSUGDVOKVXQCH-SFYZADRCSA-N 0 0 171.240 0.890 10 0 ACAERN C[C@H]1OCC[C@H]1NC(=O)N1CCC1 306534969 168672076 /nfs/dbraw/zinc/67/20/76/168672076.db2.gz JIXCGLMPJMYQCP-HTQZYQBOSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@H]1OCC[C@@]1(O)C1CC1 23798576 168672209 /nfs/dbraw/zinc/67/22/09/168672209.db2.gz LRVGOKQYUNAWPB-SVRRBLITSA-N 0 0 142.198 0.936 10 0 ACAERN C[C@H]1OCCC[C@H]1C(=O)N(C)C 306271859 168672310 /nfs/dbraw/zinc/67/23/10/168672310.db2.gz WKSUGDVOKVXQCH-HTQZYQBOSA-N 0 0 171.240 0.890 10 0 ACAERN C[C@H]1OCCC[C@@H]1C(=O)NCCF 306224039 168672311 /nfs/dbraw/zinc/67/23/11/168672311.db2.gz DBRNRZDCJLWYBA-SFYZADRCSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@H]1OCC[C@H]1NC(=O)NCCF 306237538 168672448 /nfs/dbraw/zinc/67/24/48/168672448.db2.gz QAIHUISSYMLLDN-RNFRBKRXSA-N 0 0 190.218 0.433 10 0 ACAERN C[C@H]1O[C@@H]2CCCCN2C1=O 196083197 168673132 /nfs/dbraw/zinc/67/31/32/168673132.db2.gz MSSIGCUAUGLQNT-RNFRBKRXSA-N 0 0 155.197 0.744 10 0 ACAERN C[C@H]1O[C@H]1c1ccc[n+]([O-])c1 39059303 168673634 /nfs/dbraw/zinc/67/36/34/168673634.db2.gz KRFINGURNGRXIL-HTRCEHHLSA-N 0 0 151.165 0.780 10 0 ACAERN C[C@H]1Oc2cc(N)c(N)cc2NC1=O 75581178 168673661 /nfs/dbraw/zinc/67/36/61/168673661.db2.gz SQCBPCYQQNAJKM-SCSAIBSYSA-N 0 0 193.206 0.570 10 0 ACAERN C[C@H]1Oc2ccccc2[C@@H](O)[C@@H]1O 71773652 168674102 /nfs/dbraw/zinc/67/41/02/168674102.db2.gz WTTBBAMWFRKZIR-BDODKLCJSA-N 0 0 180.203 0.862 10 0 ACAERN C[C@H]1[C@@H](O)CCCN1C(=O)NC1CC1 307231881 168674480 /nfs/dbraw/zinc/67/44/80/168674480.db2.gz DKOMYJMGEOLUNW-CBAPKCEASA-N 0 0 198.266 0.704 10 0 ACAERN C[C@H]1SC[NH2+][C@H]1C(=O)[O-] 146113104 168674741 /nfs/dbraw/zinc/67/47/41/168674741.db2.gz UTNNVDJFXMLWDF-QWWZWVQMSA-N 0 0 147.199 0.122 10 0 ACAERN C[C@H]1[C@@H](CO)CCN1C(=O)N(C)C 306348412 168675220 /nfs/dbraw/zinc/67/52/20/168675220.db2.gz TUPNKROAWJXLEE-JGVFFNPUSA-N 0 0 186.255 0.371 10 0 ACAERN C[C@H]1[C@@H](O)CCCN1C(=O)N(C)C 307131465 168675279 /nfs/dbraw/zinc/67/52/79/168675279.db2.gz GOFPHVSSCHVJPA-YUMQZZPRSA-N 0 0 186.255 0.513 10 0 ACAERN C[C@H]1[C@H](C)CCN1S(C)(=O)=O 306353066 168677077 /nfs/dbraw/zinc/67/70/77/168677077.db2.gz AJJVEBOMLCQHMD-RQJHMYQMSA-N 0 0 177.269 0.676 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)c1cnn(C)c1 335976657 168678113 /nfs/dbraw/zinc/67/81/13/168678113.db2.gz TYYTYMJZXIIKKX-SFYZADRCSA-N 0 0 193.250 0.901 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)c1ccnn1C 336165349 168678209 /nfs/dbraw/zinc/67/82/09/168678209.db2.gz LEQOPVMUGKGXNF-SFYZADRCSA-N 0 0 193.250 0.901 10 0 ACAERN C[C@H]1[C@H](C)CN1S(=O)(=O)C1CC1 336298676 168678223 /nfs/dbraw/zinc/67/82/23/168678223.db2.gz KREPJYRDMQENJT-RQJHMYQMSA-N 0 0 189.280 0.819 10 0 ACAERN C[C@H]1[C@H](C(=O)[O-])CCC[N@@H+]1C 90505003 168678377 /nfs/dbraw/zinc/67/83/77/168678377.db2.gz SRXDWIAHDAJHGN-NKWVEPMBSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@H]1[C@H](O)CC(=O)O[C@@H]1C 90647507 168679677 /nfs/dbraw/zinc/67/96/77/168679677.db2.gz RZRLGLZUMGBUIB-HSUXUTPPSA-N 0 0 144.170 0.319 10 0 ACAERN C[C@H]1[C@H](O)CCCN1C(=O)NC1CC1 307231883 168680052 /nfs/dbraw/zinc/68/00/52/168680052.db2.gz DKOMYJMGEOLUNW-IONNQARKSA-N 0 0 198.266 0.704 10 0 ACAERN C[C@](C(=O)[O-])(C1CC1)[NH+]1CCNCC1 37963330 168680285 /nfs/dbraw/zinc/68/02/85/168680285.db2.gz JQTNWSYMYWVDHR-SNVBAGLBSA-N 0 0 198.266 0.145 10 0 ACAERN C[C@]([NH3+])(Cc1ccccc1N)C(=O)[O-] 39258395 168681108 /nfs/dbraw/zinc/68/11/08/168681108.db2.gz DNLBZMQZEYQZHM-JTQLQIEISA-N 0 0 194.234 0.613 10 0 ACAERN C[C@]([NH3+])(CC1CC1)C(=O)[O-] 95774722 168681254 /nfs/dbraw/zinc/68/12/54/168681254.db2.gz NDEOGDNPNHOIAO-ZETCQYMHSA-N 0 0 143.186 0.589 10 0 ACAERN C[C@]([NH3+])(Cc1cccc(N)c1)C(=O)[O-] 104679575 168681425 /nfs/dbraw/zinc/68/14/25/168681425.db2.gz TUASTJXXHXBTFV-JTQLQIEISA-N 0 0 194.234 0.613 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])C1=CCCC1 39072879 168681496 /nfs/dbraw/zinc/68/14/96/168681496.db2.gz QCWSDVYWLQEHKJ-MRVPVSSYSA-N 0 0 155.197 0.899 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccccn1 6235565 168681665 /nfs/dbraw/zinc/68/16/65/168681665.db2.gz YJKWJVAAWIUIFA-MRVPVSSYSA-N 0 0 166.180 0.340 10 0 in-vitro ACAERN C[C@]1(C(=O)[O-])CCCCC[NH2+]1 196775873 168685039 /nfs/dbraw/zinc/68/50/39/168685039.db2.gz HENFVIRGSOIAEG-MRVPVSSYSA-N 0 0 157.213 0.993 10 0 ACAERN C[C@]1(Cl)[C@H](O)[C@H]2CCC[C@@]21O 206640033 168685965 /nfs/dbraw/zinc/68/59/65/168685965.db2.gz ZQBKPEOCHLPYOW-OOJXKGFFSA-N 0 0 176.643 0.890 10 0 ACAERN C[C@]1(CCO)CCOCO1 6032095 168686061 /nfs/dbraw/zinc/68/60/61/168686061.db2.gz OAVPPFPSHUKFPJ-ZETCQYMHSA-N 0 0 146.186 0.522 10 0 ACAERN C[C@]1(CO)C(=O)CCC[C@@H]1O 39060135 168686712 /nfs/dbraw/zinc/68/67/12/168686712.db2.gz MZJAXFLVDYQGDP-POYBYMJQSA-N 0 0 158.197 0.099 10 0 ACAERN C[C@]1(F)CCCN(S(C)(=O)=O)C1 334624681 168688609 /nfs/dbraw/zinc/68/86/09/168688609.db2.gz ZFRZQLPPGVYTLQ-ZETCQYMHSA-N 0 0 195.259 0.770 10 0 ACAERN C[C@]1(NC(N)=S)CC=CO1 71618554 168688630 /nfs/dbraw/zinc/68/86/30/168688630.db2.gz FOHYGGOBOPLYNU-ZCFIWIBFSA-N 0 0 158.226 0.470 10 0 ACAERN C[C@]1(c2ccccc2)NNC(=O)CO1 98082591 168689426 /nfs/dbraw/zinc/68/94/26/168689426.db2.gz RGYSKVDHQNRVIX-JTQLQIEISA-N 0 0 192.218 0.510 10 0 ACAERN C[C@]1(O)C[C@H]2C=C[C@@H]1CC2=O 45071899 168689531 /nfs/dbraw/zinc/68/95/31/168689531.db2.gz IUZSAIYLGRLJCW-BHNWBGBOSA-N 0 0 152.193 0.903 10 0 ACAERN C[C@]1(O)NC(=O)c2ccccc21 38363043 168689604 /nfs/dbraw/zinc/68/96/04/168689604.db2.gz IUXUJCWMVNQJON-SECBINFHSA-N 0 0 163.176 0.595 10 0 ACAERN C[C@]1(c2cccnc2)CC(=O)NC1=O 36929020 168690046 /nfs/dbraw/zinc/69/00/46/168690046.db2.gz NWNITGZYKKSVSD-SNVBAGLBSA-N 0 0 190.202 0.386 10 0 ACAERN C[C@]1(O)Cc2cccc(O)c2C(=O)O1 3625985 168690344 /nfs/dbraw/zinc/69/03/44/168690344.db2.gz SDGOMJUKDHSPPU-SNVBAGLBSA-N 0 0 194.186 0.814 10 0 ACAERN C[C@]12CCC[C@H](O)[C@H]1O2 5664739 168690581 /nfs/dbraw/zinc/69/05/81/168690581.db2.gz YXTCGMZRVAMAJM-XVMARJQXSA-N 0 0 128.171 0.689 10 0 ACAERN C[C@]12CCC[C@H]1[C@@H]2C(N)=O 34179280 168691181 /nfs/dbraw/zinc/69/11/81/168691181.db2.gz OWHNWEGGASRPMC-BBVRLYRLSA-N 0 0 139.198 0.908 10 0 ACAERN C[C@]12CCCC[C@@H]1[C@@H](C(N)=O)C(=O)O2 17020403 168691246 /nfs/dbraw/zinc/69/12/46/168691246.db2.gz QMEOPURJUMOBSX-FWWHASMVSA-N 0 0 197.234 0.594 10 0 ACAERN C[C@]12CCNC(=S)N1CCO2 196153368 168691310 /nfs/dbraw/zinc/69/13/10/168691310.db2.gz UNDOIXPRTZMWGE-ZETCQYMHSA-N 0 0 172.253 0.313 10 0 ACAERN C[C@]12CCC(=O)N1c1cncnc1N2 5848412 168691386 /nfs/dbraw/zinc/69/13/86/168691386.db2.gz GERDYGCBXHVJMR-SECBINFHSA-N 0 0 190.206 0.745 10 0 ACAERN C[C@]12CSC[C@@H]1NC(=O)O2 39094270 168692446 /nfs/dbraw/zinc/69/24/46/168692446.db2.gz QSJDMGLEHSVBDH-NJGYIYPDSA-N 0 0 159.210 0.600 10 0 ACAERN C[C@]12C[C@@]1(C)CNC2=O 39094737 168692895 /nfs/dbraw/zinc/69/28/95/168692895.db2.gz NHZFMNJIMNAGGS-NKWVEPMBSA-N 0 0 125.171 0.533 10 0 ACAERN C[P@](=O)([O-])/C=C/C[NH3+] 13742961 168693931 /nfs/dbraw/zinc/69/39/31/168693931.db2.gz FZCMREWADROMJN-DUXPYHPUSA-N 0 0 135.103 0.359 10 0 in-vivo ACAERN C[S@](=O)C1=C(O)CCC1 39263382 168694228 /nfs/dbraw/zinc/69/42/28/168694228.db2.gz SGPUEXUFCRDCTL-HZGVNTEJSA-N 0 0 146.211 0.487 10 0 ACAERN C[S@](=O)c1ncnc2[nH]cnc12 136927451 168694319 /nfs/dbraw/zinc/69/43/19/168694319.db2.gz DDCCWMSPQCHVQV-GFCCVEGCSA-N 0 0 182.208 0.090 10 0 ACAERN C[S@](=O)CCCCC1OCCO1 77303328 168694477 /nfs/dbraw/zinc/69/44/77/168694477.db2.gz XFHPUBUTQBXBHN-GFCCVEGCSA-N 0 0 192.280 0.908 10 0 in-vitro ACAERN C[S@](=O)C[C@]1(O)OCCC1(C)C 62720044 168694823 /nfs/dbraw/zinc/69/48/23/168694823.db2.gz OXCPRCGZFKEDSO-QPUJVOFHSA-N 0 0 192.280 0.500 10 0 ACAERN C[S@](=O)[C@H]1CCCCC1=O 39263393 168694907 /nfs/dbraw/zinc/69/49/07/168694907.db2.gz SJAOPYFJCZLBQB-OIBJUYFYSA-N 0 0 160.238 0.877 10 0 ACAERN Cc1[nH]c(=O)n(C(C)C)c(=O)c1N 75576253 168695845 /nfs/dbraw/zinc/69/58/45/168695845.db2.gz COUJYPSFYXHFKE-UHFFFAOYSA-N 0 0 183.211 0.008 10 0 ACAERN Cc1[nH]c(=O)c(N)cc1[C@H](C)O 36458823 168696020 /nfs/dbraw/zinc/69/60/20/168696020.db2.gz CZXGNKRHSMDSMT-YFKPBYRVSA-N 0 0 168.196 0.319 10 0 ACAERN Cc1[nH]c(=O)[nH]c1C(=O)c1ccco1 29248883 168696126 /nfs/dbraw/zinc/69/61/26/168696126.db2.gz YRRIGAIDBDUZNO-UHFFFAOYSA-N 0 0 192.174 0.835 10 0 ACAERN Cc1[nH]c(=O)[nH]c1C(=O)C(F)(F)F 39055182 168696570 /nfs/dbraw/zinc/69/65/70/168696570.db2.gz ABCGPUNLWRNYAO-UHFFFAOYSA-N 0 0 194.112 0.756 10 0 ACAERN Cc1[nH]c(=O)c2nnc(C)n2c1C 39114098 168696717 /nfs/dbraw/zinc/69/67/17/168696717.db2.gz SBSRYDVWQTYLFL-UHFFFAOYSA-N 0 0 178.195 0.343 10 0 ACAERN Cc1[nH]c(=S)[nH]c1CO 45793427 168696823 /nfs/dbraw/zinc/69/68/23/168696823.db2.gz HTYHAFUUDAZWIZ-UHFFFAOYSA-N 0 0 144.199 0.873 10 0 ACAERN Cc1[nH]c(=O)c(C(=O)[O-])c(C)c1C[NH3+] 20397315 168697325 /nfs/dbraw/zinc/69/73/25/168697325.db2.gz ZZOYIHZTCASOFZ-UHFFFAOYSA-N 0 0 196.206 0.149 10 0 ACAERN Cc1[nH]c2c(c1C(=O)[O-])C[NH2+]CC2 82396700 168698718 /nfs/dbraw/zinc/69/87/18/168698718.db2.gz SYSKYGXXZYFMRX-UHFFFAOYSA-N 0 0 180.207 0.667 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)NC1CCC1 52213614 168700155 /nfs/dbraw/zinc/70/01/55/168700155.db2.gz WWGPGWVRNZSHSP-UHFFFAOYSA-N 0 0 194.238 0.583 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)N1CCCC1 34976328 168701412 /nfs/dbraw/zinc/70/14/12/168701412.db2.gz JOMIDRJTTBSXPJ-UHFFFAOYSA-N 0 0 194.238 0.536 10 0 ACAERN Cc1[nH]nc(C(=O)N(C)CCO)c1C 335748818 168702140 /nfs/dbraw/zinc/70/21/40/168702140.db2.gz OTAVHNNSJGYHMV-UHFFFAOYSA-N 0 0 197.238 0.091 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)N[C@H]1C[C@H]1C 52298200 168702922 /nfs/dbraw/zinc/70/29/22/168702922.db2.gz OCZADZRKZZCWGO-XINAWCOVSA-N 0 0 194.238 0.439 10 0 ACAERN Cc1n[nH]cc1N1CCC(O)CC1 76605463 168703298 /nfs/dbraw/zinc/70/32/98/168703298.db2.gz RYJDWWZVDNLWRP-UHFFFAOYSA-N 0 0 181.239 0.679 10 0 ACAERN Cc1c(-c2cn[nH]c2)noc1N 62777883 168705115 /nfs/dbraw/zinc/70/51/15/168705115.db2.gz LDIGVCOULUXIRC-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN Cc1c(-c2nc(CN)no2)cnn1C 41052112 168705542 /nfs/dbraw/zinc/70/55/42/168705542.db2.gz NXOCCTCGMSRPCF-UHFFFAOYSA-N 0 0 193.210 0.237 10 0 ACAERN Cc1c(/C=C\[N+](=O)[O-])cnn1C 98064593 168705640 /nfs/dbraw/zinc/70/56/40/168705640.db2.gz VOYRCNJZEJVNNR-ARJAWSKDSA-N 0 0 167.168 0.976 10 0 ACAERN Cc1c(=O)[nH]c2ccccc2[n+]1[O-] 100282094 168705717 /nfs/dbraw/zinc/70/57/17/168705717.db2.gz RSZXMPZLUSEXBR-UHFFFAOYSA-N 0 0 176.175 0.470 10 0 ACAERN Cc1c(C(=O)N[C@@H]2C[C@H]2C)nnn1C 336021606 168706102 /nfs/dbraw/zinc/70/61/02/168706102.db2.gz JZBVKZNGPVBGPV-IYSWYEEDSA-N 0 0 194.238 0.262 10 0 ACAERN Cc1c(C2N=NC(=S)N2)cnn1C 36948316 168706199 /nfs/dbraw/zinc/70/61/99/168706199.db2.gz RUYKUABZYWZHFK-UHFFFAOYSA-N 0 0 195.251 0.802 10 0 ACAERN Cc1c(C(N)=O)sc2nccn12 307197485 168706833 /nfs/dbraw/zinc/70/68/33/168706833.db2.gz VWJRTKJAKJXWRU-UHFFFAOYSA-N 0 0 181.220 0.803 10 0 ACAERN Cc1c(C)c(N)c2c(cnn2N)c1O 89200774 168706990 /nfs/dbraw/zinc/70/69/90/168706990.db2.gz JCIAAJXTJWOLJM-UHFFFAOYSA-N 0 0 192.222 0.655 10 0 ACAERN Cc1c(C(N)=O)sc(C(N)=O)c1C 139581 168707103 /nfs/dbraw/zinc/70/71/03/168707103.db2.gz NSRUXPPXONWEBI-UHFFFAOYSA-N 0 0 198.247 0.563 10 0 ACAERN Cc1c(C=O)nnn1-c1nccs1 62425098 168708282 /nfs/dbraw/zinc/70/82/82/168708282.db2.gz UXPSMSSVFHNEMS-UHFFFAOYSA-N 0 0 194.219 0.845 10 0 ACAERN Cc1c(CCO)nnn1C(C)C 62296850 168708930 /nfs/dbraw/zinc/70/89/30/168708930.db2.gz IZETVMWWQIZMGM-UHFFFAOYSA-N 0 0 169.228 0.702 10 0 ACAERN Cc1c(C=O)[nH]c2ccnc(=O)n12 75567124 168709409 /nfs/dbraw/zinc/70/94/09/168709409.db2.gz ISMRELJFXSIRCY-UHFFFAOYSA-N 0 0 177.163 0.144 10 0 ACAERN Cc1c(C[NH3+])cn(C)c1C(=O)[O-] 76596442 168709435 /nfs/dbraw/zinc/70/94/35/168709435.db2.gz BKBLOEHEEQOFEU-UHFFFAOYSA-N 0 0 168.196 0.490 10 0 ACAERN Cc1c(CO)ccoc1=O 196790348 168710398 /nfs/dbraw/zinc/71/03/98/168710398.db2.gz FTFGBMVVUAFIHU-UHFFFAOYSA-N 0 0 140.138 0.441 10 0 ACAERN Cc1c(Cl)c(O)cc[n+]1[O-] 100080947 168710540 /nfs/dbraw/zinc/71/05/40/168710540.db2.gz LZSXREBQZBAPKS-UHFFFAOYSA-N 0 0 159.572 0.987 10 0 ACAERN Cc1c(CO)occ(O)c1=O 39062901 168711470 /nfs/dbraw/zinc/71/14/70/168711470.db2.gz ANHHLOOEGSOHDX-UHFFFAOYSA-N 0 0 156.137 0.146 10 0 ACAERN Cc1c(Cl)cnc[n+]1[O-] 39052603 168711554 /nfs/dbraw/zinc/71/15/54/168711554.db2.gz XJZPECOTLXWUQQ-UHFFFAOYSA-N 0 0 144.561 0.677 10 0 ACAERN Cc1c(N)c(=O)n(CC(C)C)n1C 34977606 168712044 /nfs/dbraw/zinc/71/20/44/168712044.db2.gz IZHSNJKIJASAQR-UHFFFAOYSA-N 0 0 183.255 0.733 10 0 ACAERN Cc1c(F)nc[nH]c1=O 39053519 168712749 /nfs/dbraw/zinc/71/27/49/168712749.db2.gz RZIOKIZWINGNHB-UHFFFAOYSA-N 0 0 128.106 0.217 10 0 ACAERN Cc1c(F)cc[nH]c1=O 95762016 168712816 /nfs/dbraw/zinc/71/28/16/168712816.db2.gz OAAKHMOSUNJSGG-UHFFFAOYSA-N 0 0 127.118 0.822 10 0 ACAERN Cc1c(N)c(=O)n(C(C)(C)C)n1C 36947760 168713088 /nfs/dbraw/zinc/71/30/88/168713088.db2.gz JGKNJIVFFQGIKG-UHFFFAOYSA-N 0 0 183.255 0.832 10 0 ACAERN Cc1c(F)c(N)nc(N)c1F 39088811 168713391 /nfs/dbraw/zinc/71/33/91/168713391.db2.gz KNVANUXYEDWPOB-UHFFFAOYSA-N 0 0 159.139 0.833 10 0 ACAERN Cc1c(N)cccc1N[C@@H](C)C(N)=O 62724690 168713652 /nfs/dbraw/zinc/71/36/52/168713652.db2.gz AUDDIRKMBGAYBT-ZETCQYMHSA-N 0 0 193.250 0.863 10 0 ACAERN Cc1c(N)cccc1O[C@H](C)C(N)=O 35283011 168714144 /nfs/dbraw/zinc/71/41/44/168714144.db2.gz VIPIOCQACQUXFC-SSDOTTSWSA-N 0 0 194.234 0.830 10 0 ACAERN Cc1c(N)cc(=O)n2c1CCC2 82404286 168714186 /nfs/dbraw/zinc/71/41/86/168714186.db2.gz QQVQKKWQJRXYLJ-UHFFFAOYSA-N 0 0 164.208 0.685 10 0 ACAERN Cc1c(N)cnn1[C@H]1CCC[C@@H]1O 54599790 168714211 /nfs/dbraw/zinc/71/42/11/168714211.db2.gz CNKCYDXVSPVHLH-IUCAKERBSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1c(N)n(C)c(=S)n1C 83254636 168714267 /nfs/dbraw/zinc/71/42/67/168714267.db2.gz AVGZKGKFOWBHRL-UHFFFAOYSA-N 0 0 157.242 0.984 10 0 ACAERN Cc1c[nH]c(=O)c2[nH]cnc12 89203303 168720112 /nfs/dbraw/zinc/72/01/12/168720112.db2.gz NYRYCUCHYAYRJX-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN Cc1cc(-n2nc(N)cc2N)ncn1 49960920 168723552 /nfs/dbraw/zinc/72/35/52/168723552.db2.gz NEINTWQBAQPOLF-UHFFFAOYSA-N 0 0 190.210 0.135 10 0 ACAERN Cc1cc(-n2nc(C)cc2N)ncn1 11770525 168724244 /nfs/dbraw/zinc/72/42/44/168724244.db2.gz NIOOLRYQFHYCFE-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cc(-n2nnnc2C)ccc1N 43570262 168724350 /nfs/dbraw/zinc/72/43/50/168724350.db2.gz DLWVVNFBEYAEHX-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cc(-c2nc(N)n[nH]2)ccc1N 41050718 168724625 /nfs/dbraw/zinc/72/46/25/168724625.db2.gz DSEUTJJOQXQKJB-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN Cc1cc(-c2nc(CN)no2)no1 83273507 168724672 /nfs/dbraw/zinc/72/46/72/168724672.db2.gz WTOFTZYDTHGYEP-UHFFFAOYSA-N 0 0 180.167 0.492 10 0 ACAERN Cc1cc(=O)c(O)c(N)o1 100287163 168725010 /nfs/dbraw/zinc/72/50/10/168725010.db2.gz YZOLISWGGPXUAM-UHFFFAOYSA-N 0 0 141.126 0.236 10 0 ACAERN Cc1cc(=O)c(O)c([C@@H](C)O)n1C 27547140 168725829 /nfs/dbraw/zinc/72/58/29/168725829.db2.gz SGIFFAVFYZQBBU-ZCFIWIBFSA-N 0 0 183.207 0.453 10 0 ACAERN Cc1cc(=N)n(C)n1C 100180331 168725916 /nfs/dbraw/zinc/72/59/16/168725916.db2.gz HEASUPWZZWRQTA-UHFFFAOYSA-N 0 0 125.175 0.151 10 0 ACAERN Cc1cc(C(=O)N2CCC2)nc(C)n1 335999789 168730865 /nfs/dbraw/zinc/73/08/65/168730865.db2.gz VPXKOBFUIZJGLE-UHFFFAOYSA-N 0 0 191.234 0.939 10 0 ACAERN Cc1cc(C(=O)NCl)no1 39113077 168731492 /nfs/dbraw/zinc/73/14/92/168731492.db2.gz UUCCHTZJYRBGBP-UHFFFAOYSA-N 0 0 160.560 0.867 10 0 ACAERN Cc1cc(C(=O)NC2CC2)nc(N)n1 58084797 168731850 /nfs/dbraw/zinc/73/18/50/168731850.db2.gz METJJRISBVJPQF-UHFFFAOYSA-N 0 0 192.222 0.259 10 0 ACAERN Cc1cc(C(=O)NC(C)C)cnn1 307557120 168731926 /nfs/dbraw/zinc/73/19/26/168731926.db2.gz VAFXTIUMYVTBNW-UHFFFAOYSA-N 0 0 179.223 0.923 10 0 ACAERN Cc1cc(C(=O)N2CC2)no1 39112882 168732126 /nfs/dbraw/zinc/73/21/26/168732126.db2.gz POHBKYQPFADMSG-UHFFFAOYSA-N 0 0 152.153 0.439 10 0 ACAERN Cc1cc(C(=O)N2CCCO2)[nH]n1 307079658 168732166 /nfs/dbraw/zinc/73/21/66/168732166.db2.gz HZJQOJUHGZSDQG-UHFFFAOYSA-N 0 0 181.195 0.496 10 0 ACAERN Cc1cc(C(=O)N2CCCN2)on1 306770468 168732172 /nfs/dbraw/zinc/73/21/72/168732172.db2.gz FVLASPHSQZRHMG-UHFFFAOYSA-N 0 0 181.195 0.334 10 0 ACAERN Cc1cc(C(=O)N2CCCN2)nn1C 307267628 168732232 /nfs/dbraw/zinc/73/22/32/168732232.db2.gz LNQNQGNUMBIOFZ-UHFFFAOYSA-N 0 0 194.238 0.079 10 0 ACAERN Cc1cc(C(=O)[O-])ccc1[C@H]([NH3+])CO 72197745 168732571 /nfs/dbraw/zinc/73/25/71/168732571.db2.gz LGHAXKNGXMZABE-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN Cc1cc(C)n(N)c1 39118326 168746362 /nfs/dbraw/zinc/74/63/62/168746362.db2.gz LZNXGQNDOGTWRN-UHFFFAOYSA-N 0 0 110.160 0.819 10 0 ACAERN Cc1cc(C)n(N)n1 39118404 168746529 /nfs/dbraw/zinc/74/65/29/168746529.db2.gz KZHPZRFQSCJEHT-UHFFFAOYSA-N 0 0 111.148 0.214 10 0 ACAERN Cc1cc(C)n(C)c(=O)c1C=O 82664701 168747426 /nfs/dbraw/zinc/74/74/26/168747426.db2.gz FPXHMFPNFWPURT-UHFFFAOYSA-N 0 0 165.192 0.815 10 0 ACAERN Cc1cc(C)n(CC[C@@H]([NH3+])C(=O)[O-])n1 62535185 168747554 /nfs/dbraw/zinc/74/75/54/168747554.db2.gz MQFQTRCNGOLRCI-MRVPVSSYSA-N 0 0 197.238 0.302 10 0 ACAERN Cc1cc(C)n(C[C@@H](C)O)c(=O)n1 44341995 168747977 /nfs/dbraw/zinc/74/79/77/168747977.db2.gz DZMRMDFPKRIKFX-MRVPVSSYSA-N 0 0 182.223 0.241 10 0 ACAERN Cc1cc(C)nc(N(C#N)CCO)n1 577104 168748226 /nfs/dbraw/zinc/74/82/26/168748226.db2.gz OLHVTXRUSOUQNC-UHFFFAOYSA-N 0 0 192.222 0.373 10 0 ACAERN Cc1cc(C)n2[n-]c(=O)c(N)c2[nH+]1 5960924 168749531 /nfs/dbraw/zinc/74/95/31/168749531.db2.gz NQEBPVPAWZHCJT-UHFFFAOYSA-N 0 0 178.195 0.634 10 0 ACAERN Cc1cc(C)n2nc[nH]c(=O)c12 139912206 168749641 /nfs/dbraw/zinc/74/96/41/168749641.db2.gz DFVVSCIPDXKZSB-UHFFFAOYSA-N 0 0 163.180 0.639 10 0 ACAERN Cc1cc(C=O)c(O)cn1 95764094 168750226 /nfs/dbraw/zinc/75/02/26/168750226.db2.gz FSGHQLIWJYYDKC-UHFFFAOYSA-N 0 0 137.138 0.908 10 0 ACAERN Cc1cc(C=O)cc(=O)[nH]1 95762032 168751739 /nfs/dbraw/zinc/75/17/39/168751739.db2.gz LZRHMKOBOAZBDO-UHFFFAOYSA-N 0 0 137.138 0.496 10 0 ACAERN Cc1cc(CC(N)=O)c(C)n1C 82587630 168753251 /nfs/dbraw/zinc/75/32/51/168753251.db2.gz PPOAMAHSRPLNMV-UHFFFAOYSA-N 0 0 166.224 0.670 10 0 ACAERN Cc1cc(CF)nc(N)n1 39052699 168753270 /nfs/dbraw/zinc/75/32/70/168753270.db2.gz HVEDRWYLUVOYLC-UHFFFAOYSA-N 0 0 141.149 0.837 10 0 ACAERN Cc1cc(CN2CC(=O)N(C)C2)on1 335219206 168754782 /nfs/dbraw/zinc/75/47/82/168754782.db2.gz ZAGQDXFZZHWLHD-UHFFFAOYSA-N 0 0 195.222 0.215 10 0 ACAERN Cc1cc(CO)ccc1CO 164426642 168757620 /nfs/dbraw/zinc/75/76/20/168757620.db2.gz LSMVPGVBDYNSSX-UHFFFAOYSA-N 0 0 152.193 0.980 10 0 ACAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])c(C)n1C 44292338 168757625 /nfs/dbraw/zinc/75/76/25/168757625.db2.gz ODUQFFJAQHMDEW-VIFPVBQESA-N 0 0 196.250 0.596 10 0 ACAERN Cc1cc(CO)c(=O)n(CC(C)C)n1 82449815 168757640 /nfs/dbraw/zinc/75/76/40/168757640.db2.gz FXQGAQURPFDREB-UHFFFAOYSA-N 0 0 196.250 0.700 10 0 ACAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])sn1 82392245 168758371 /nfs/dbraw/zinc/75/83/71/168758371.db2.gz WLGQGWAQMFPMHL-LURJTMIESA-N 0 0 186.236 0.406 10 0 ACAERN Cc1cc(C[S@@](C)=O)on1 39113047 168758415 /nfs/dbraw/zinc/75/84/15/168758415.db2.gz KQIZHVQTQBIOIL-JTQLQIEISA-N 0 0 159.210 0.862 10 0 ACAERN Cc1cc(CON)nn1C 76574591 168758716 /nfs/dbraw/zinc/75/87/16/168758716.db2.gz FMDLXHLRALMHNG-UHFFFAOYSA-N 0 0 141.174 0.119 10 0 ACAERN Cc1cc(CN2CN=NC2=S)no1 44726401 168761392 /nfs/dbraw/zinc/76/13/92/168761392.db2.gz RQYWTEREYQRFGP-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN Cc1cc(F)ccc1NC[C@@H](O)CO 77549026 168763029 /nfs/dbraw/zinc/76/30/29/168763029.db2.gz AVFDSILSENYOEC-SECBINFHSA-N 0 0 199.225 0.899 10 0 ACAERN Cc1cc(N(C)N)ncn1 39053445 168763868 /nfs/dbraw/zinc/76/38/68/168763868.db2.gz SOYGHARNYJZZQP-UHFFFAOYSA-N 0 0 138.174 0.095 10 0 ACAERN Cc1cc(N(C)C)c2nnc(N)n2n1 75843735 168763895 /nfs/dbraw/zinc/76/38/95/168763895.db2.gz ZOMJUKVDONHYQZ-UHFFFAOYSA-N 0 0 192.226 0.081 10 0 ACAERN Cc1cc(N)c(-n2cnnn2)cc1C 50439739 168764398 /nfs/dbraw/zinc/76/43/98/168764398.db2.gz CFMWWIHASFDKQI-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cc(N)c(C=O)o1 32302482 168764685 /nfs/dbraw/zinc/76/46/85/168764685.db2.gz XUHRIZAVZGDBMM-UHFFFAOYSA-N 0 0 125.127 0.983 10 0 ACAERN Cc1cc(N)c(N)c(N)c1 75525701 168765003 /nfs/dbraw/zinc/76/50/03/168765003.db2.gz GUJOFWGIBDKFJS-UHFFFAOYSA-N 0 0 137.186 0.742 10 0 ACAERN Cc1cc(N(C)C)c2nncn2n1 32617585 168765160 /nfs/dbraw/zinc/76/51/60/168765160.db2.gz GEGVAGOYWBLPBT-UHFFFAOYSA-N 0 0 177.211 0.499 10 0 ACAERN Cc1cc(N)cn1C 39118328 168765410 /nfs/dbraw/zinc/76/54/10/168765410.db2.gz VZIMIYMIKKVWMG-UHFFFAOYSA-N 0 0 110.160 0.916 10 0 ACAERN Cc1cc(N)ccc1[C@H]([NH3+])C(=O)[O-] 72191030 168765719 /nfs/dbraw/zinc/76/57/19/168765719.db2.gz XHJXAAKXFXAZOI-QMMMGPOBSA-N 0 0 180.207 0.662 10 0 ACAERN Cc1cc(N)c2c(cnn2O)c1O 89200756 168765806 /nfs/dbraw/zinc/76/58/06/168765806.db2.gz VOKIAEKTFGRSSO-UHFFFAOYSA-N 0 0 179.179 0.870 10 0 ACAERN Cc1cc(N)c2cnn(N)c2c1N 89200728 168765925 /nfs/dbraw/zinc/76/59/25/168765925.db2.gz KEJDJRAZDRYUOO-UHFFFAOYSA-N 0 0 177.211 0.223 10 0 ACAERN Cc1cc(N)c2c(c1)OCC(=O)N2 82397951 168766160 /nfs/dbraw/zinc/76/61/60/168766160.db2.gz INYIZZUQLURZCO-UHFFFAOYSA-N 0 0 178.191 0.908 10 0 ACAERN Cc1cc(N)cc2c1CNC2=O 89211158 168766255 /nfs/dbraw/zinc/76/62/55/168766255.db2.gz KJVCLCASLVPCGC-UHFFFAOYSA-N 0 0 162.192 0.821 10 0 ACAERN Cc1cc(N)c2nncn2c1 36242503 168766346 /nfs/dbraw/zinc/76/63/46/168766346.db2.gz WNOWNKSDMGXZQE-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1cc(N)c2nnc(C)n2c1 31862811 168766356 /nfs/dbraw/zinc/76/63/56/168766356.db2.gz ZYABVXKYEIMDOZ-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1cc(N)ccc1NC(=O)CO 34978155 168766609 /nfs/dbraw/zinc/76/66/09/168766609.db2.gz QFQBMZWPGLUDAK-UHFFFAOYSA-N 0 0 180.207 0.508 10 0 ACAERN Cc1cc(N)ccc1-c1nnnn1C 44749449 168766656 /nfs/dbraw/zinc/76/66/56/168766656.db2.gz GATNPLIJKWNREJ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1cc(N)cnc1-n1cncn1 52813582 168766843 /nfs/dbraw/zinc/76/68/43/168766843.db2.gz OLOGKSDEFDMHLS-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cc(N)c2c[nH]nc2n1 104635630 168766887 /nfs/dbraw/zinc/76/68/87/168766887.db2.gz YOTKTNVTGWSZCN-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN Cc1cc(N)nc(F)c1O 35569789 168767685 /nfs/dbraw/zinc/76/76/85/168767685.db2.gz MEJIJNPITOXPPP-UHFFFAOYSA-N 0 0 142.133 0.817 10 0 ACAERN Cc1cc(N)nc(-c2nc[nH]n2)n1 50845072 168767770 /nfs/dbraw/zinc/76/77/70/168767770.db2.gz JDDJSBMYRFVVDY-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN Cc1cc(N)sc1C(N)=O 104076083 168767819 /nfs/dbraw/zinc/76/78/19/168767819.db2.gz IKNFQMUKPBFZIM-UHFFFAOYSA-N 0 0 156.210 0.738 10 0 ACAERN Cc1cc(N)n([C@@H]2CCC[C@@H]2O)n1 54599383 168768083 /nfs/dbraw/zinc/76/80/83/168768083.db2.gz ZSKCMIMQYBZYEJ-SFYZADRCSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1cc(N)nn1[C@H]1CCC[C@@H]1O 54599834 168768118 /nfs/dbraw/zinc/76/81/18/168768118.db2.gz OVXVPGRBZDZOET-YUMQZZPRSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1cc(N)nn1[C@H]1CCC[C@H]1O 54599836 168768303 /nfs/dbraw/zinc/76/83/03/168768303.db2.gz OVXVPGRBZDZOET-JGVFFNPUSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1cc(N)nc(F)n1 39053541 168768419 /nfs/dbraw/zinc/76/84/19/168768419.db2.gz YUZKBMLAPPMIAD-UHFFFAOYSA-N 0 0 127.122 0.506 10 0 ACAERN Cc1cc(N)nc(-c2cncnc2)n1 44119432 168768426 /nfs/dbraw/zinc/76/84/26/168768426.db2.gz MFWSBAIVMJENGA-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Cc1cc(NC(=O)c2cn[nH]c2)on1 36165073 168769135 /nfs/dbraw/zinc/76/91/35/168769135.db2.gz QJDQOEUTTGZQGO-UHFFFAOYSA-N 0 0 192.178 0.958 10 0 ACAERN Cc1cc(NC#N)nc(C)n1 39053757 168770209 /nfs/dbraw/zinc/77/02/09/168770209.db2.gz IQBXLFVXEBWJBC-UHFFFAOYSA-N 0 0 148.169 0.986 10 0 ACAERN Cc1cc(NCCCO)no1 49474711 168770847 /nfs/dbraw/zinc/77/08/47/168770847.db2.gz QTJJDIGFRVWBSC-UHFFFAOYSA-N 0 0 156.185 0.777 10 0 ACAERN Cc1cc(NC[C@@H](O)CO)ccc1F 77585452 168772048 /nfs/dbraw/zinc/77/20/48/168772048.db2.gz JATPNFBKGYMHQN-SECBINFHSA-N 0 0 199.225 0.899 10 0 ACAERN Cc1cc(=NN)[nH]c2n[nH]c(C)c12 39276489 168772389 /nfs/dbraw/zinc/77/23/89/168772389.db2.gz NRHCPYWTEFJSSG-UHFFFAOYSA-N 0 0 177.211 0.860 10 0 ACAERN Cc1cc(NCCO)n2nccc2n1 26483553 168772413 /nfs/dbraw/zinc/77/24/13/168772413.db2.gz UYSDSONCNFNDQL-UHFFFAOYSA-N 0 0 192.222 0.442 10 0 ACAERN Cc1cc(NCC(N)=O)ccc1N 35277642 168772559 /nfs/dbraw/zinc/77/25/59/168772559.db2.gz YOVUKLKARQVUBK-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN Cc1cc(N[C@@H](C)C(N)=O)ccc1N 35793932 168772706 /nfs/dbraw/zinc/77/27/06/168772706.db2.gz HWPLZBLIJAZFKI-ZETCQYMHSA-N 0 0 193.250 0.863 10 0 ACAERN Cc1cc(NN)n2nccc2n1 26487010 168772883 /nfs/dbraw/zinc/77/28/83/168772883.db2.gz WEXDHCIRHIZCIK-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN Cc1cc(O)cc(O)c1/C=C/C(N)=O 44261942 168773253 /nfs/dbraw/zinc/77/32/53/168773253.db2.gz WABMTHVZJAPJDJ-NSCUHMNNSA-N 0 0 193.202 0.905 10 0 ACAERN Cc1cc(=O)cc(CO)[nH]1 238478537 168773554 /nfs/dbraw/zinc/77/35/54/168773554.db2.gz VDFGFFFSTDGPOX-UHFFFAOYSA-N 0 0 139.154 0.588 10 0 ACAERN Cc1cc(=O)[nH]n1-c1cc[nH]c(=O)n1 253568501 168775328 /nfs/dbraw/zinc/77/53/28/168775328.db2.gz LHLSZMFWWOTZTD-UHFFFAOYSA-N 0 0 192.178 0.382 10 0 ACAERN Cc1cc(C(=O)N(C)C)[nH]c(=O)c1 307325439 168776676 /nfs/dbraw/zinc/77/66/76/168776676.db2.gz LTFCSMGUVNPBKP-UHFFFAOYSA-N 0 0 180.207 0.797 10 0 ACAERN Cc1cc(=O)n2nncc2[nH]1 39059219 168776685 /nfs/dbraw/zinc/77/66/85/168776685.db2.gz APMBUYWFDRIOOZ-UHFFFAOYSA-N 0 0 150.141 0.138 10 0 ACAERN Cc1cc(S(N)(=O)=O)c(C)n1C 77274230 168777397 /nfs/dbraw/zinc/77/73/97/168777397.db2.gz JLIQAOFQPGFCCU-UHFFFAOYSA-N 0 0 188.252 0.289 10 0 ACAERN Cc1cc(O[C@@H](C)C(N)=O)ccc1N 20388992 168777803 /nfs/dbraw/zinc/77/78/03/168777803.db2.gz VHQGSFHIFADOSD-ZETCQYMHSA-N 0 0 194.234 0.830 10 0 ACAERN Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1N 72191035 168781538 /nfs/dbraw/zinc/78/15/38/168781538.db2.gz BSJFKRFHJCKMTM-QMMMGPOBSA-N 0 0 180.207 0.662 10 0 ACAERN Cc1cc([C@H](C[NH3+])C(=O)[O-])ccn1 82396633 168781727 /nfs/dbraw/zinc/78/17/27/168781727.db2.gz VSERCSUYLBULPH-QMMMGPOBSA-N 0 0 180.207 0.517 10 0 ACAERN Cc1cc([C@H](O)CNN)ccc1F 71499513 168782569 /nfs/dbraw/zinc/78/25/69/168782569.db2.gz QONGEHMOVHGHLA-SECBINFHSA-N 0 0 184.214 0.631 10 0 ACAERN Cc1cc([C@H](O)C(=O)N(C)C)c(C)[nH]1 77295993 168783753 /nfs/dbraw/zinc/78/37/53/168783753.db2.gz VIVRIVPUNZWKOJ-VIFPVBQESA-N 0 0 196.250 0.753 10 0 ACAERN Cc1cc2n[nH]nc2nc1C 256008836 168784150 /nfs/dbraw/zinc/78/41/50/168784150.db2.gz WHVAYQGJTQBMCL-UHFFFAOYSA-N 0 0 148.169 0.970 10 0 ACAERN Cc1cc2c(=O)nc(NN)[nH]c2s1 20329228 168784602 /nfs/dbraw/zinc/78/46/02/168784602.db2.gz KTQXKNKGKLRIEL-UHFFFAOYSA-N 0 0 196.235 0.579 10 0 ACAERN Cc1nc2cc(C)[nH]n2n1 112977770 168784704 /nfs/dbraw/zinc/78/47/04/168784704.db2.gz ZNYRZXGYXPPFQA-UHFFFAOYSA-N 0 0 136.158 0.674 10 0 ACAERN Cc1cc2c(=O)[nH]cnc2o1 88189358 168785294 /nfs/dbraw/zinc/78/52/94/168785294.db2.gz CBLVWLCPAUTMCX-UHFFFAOYSA-N 0 0 150.137 0.825 10 0 ACAERN Cc1cc2c(=O)[nH]c(=O)[nH]c2c(C)n1 32231674 168785472 /nfs/dbraw/zinc/78/54/72/168785472.db2.gz XTSZGLDVUJYYGI-UHFFFAOYSA-N 0 0 191.190 0.228 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)CC2 72231367 168786946 /nfs/dbraw/zinc/78/69/46/168786946.db2.gz XXYPGXHCCGQDSX-UHFFFAOYSA-N 0 0 135.166 0.782 10 0 ACAERN Cc1cc2c(cc1C)=NC(=O)N=2 100323588 168787244 /nfs/dbraw/zinc/78/72/44/168787244.db2.gz MONMUEZWQJJCNK-UHFFFAOYSA-N 0 0 160.176 0.676 10 0 ACAERN Cc1cc2c(nc1C=O)NC(=O)CO2 95627255 168788167 /nfs/dbraw/zinc/78/81/67/168788167.db2.gz HANCUGYSQLUOSR-UHFFFAOYSA-N 0 0 192.174 0.533 10 0 ACAERN Cc1cc2c(nn1)C[C@H](CO)CC2=O 90727449 168788716 /nfs/dbraw/zinc/78/87/16/168788716.db2.gz DGIYEDOARVPHNI-ZETCQYMHSA-N 0 0 192.218 0.522 10 0 ACAERN Cc1cc2c(nn1)C[C@@H](CO)CC2=O 90727450 168788816 /nfs/dbraw/zinc/78/88/16/168788816.db2.gz DGIYEDOARVPHNI-SSDOTTSWSA-N 0 0 192.218 0.522 10 0 ACAERN Cc1cc2n(C=O)ccn2n1 39061866 168789225 /nfs/dbraw/zinc/78/92/25/168789225.db2.gz GWFWHLLIMPXHHF-UHFFFAOYSA-N 0 0 149.153 0.483 10 0 ACAERN Cc1cc2nc(C)nn2cn1 104461490 168789617 /nfs/dbraw/zinc/78/96/17/168789617.db2.gz MYFSEWMLIQCSAU-UHFFFAOYSA-N 0 0 148.169 0.741 10 0 ACAERN Cc1cc2n(C)c(=O)ccn2c1C=O 75579628 168789834 /nfs/dbraw/zinc/78/98/34/168789834.db2.gz XCDRMQOMTCAZIV-UHFFFAOYSA-N 0 0 190.202 0.759 10 0 ACAERN Cc1cc2n[nH]c(=O)n2c(C(C)C)n1 45955735 168790082 /nfs/dbraw/zinc/79/00/82/168790082.db2.gz CFEMSIGUMDPJKO-UHFFFAOYSA-N 0 0 192.222 0.849 10 0 ACAERN Cc1cc2nc(C)nn2c(NN)n1 75568390 168790594 /nfs/dbraw/zinc/79/05/94/168790594.db2.gz PZDXKHNPVCKWRG-UHFFFAOYSA-N 0 0 178.199 0.027 10 0 ACAERN Cc1cc2nnc(C)n2cc1N 36252139 168791025 /nfs/dbraw/zinc/79/10/25/168791025.db2.gz IVDPQCZIZGTLGA-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1cc[n+]([O-])c(C)c1C(=O)N(C)C 96675240 168791108 /nfs/dbraw/zinc/79/11/08/168791108.db2.gz HPVMXBKEFMZSJB-UHFFFAOYSA-N 0 0 194.234 0.639 10 0 ACAERN Cc1cc2ncc3c(N)nnc-3n2[nH]1 72416662 168791584 /nfs/dbraw/zinc/79/15/84/168791584.db2.gz GABIRKFAVGJODR-UHFFFAOYSA-N 0 0 188.194 0.496 10 0 ACAERN Cc1cc2nnc3c(n2n1)CCC3=O 72416747 168792343 /nfs/dbraw/zinc/79/23/43/168792343.db2.gz JDYPEGFPXHLZRD-UHFFFAOYSA-N 0 0 188.190 0.562 10 0 ACAERN Cc1cc[n+]([O-])c(C)n1 39053336 168792547 /nfs/dbraw/zinc/79/25/47/168792547.db2.gz PTCHPKUFHWYPEK-UHFFFAOYSA-N 0 0 124.143 0.332 10 0 ACAERN Cc1ccc(C2N=NC(=S)N2N)o1 34972140 168794451 /nfs/dbraw/zinc/79/44/51/168794451.db2.gz QLSOAQZFNRIVBM-UHFFFAOYSA-N 0 0 196.235 0.849 10 0 ACAERN Cc1ccc(-c2nc(N)n[nH]2)cc1N 41050731 168795154 /nfs/dbraw/zinc/79/51/54/168795154.db2.gz ZJBOTLIDZMEBGO-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN Cc1ccc(-c2nnc(N)n2N)cc1 72416569 168795216 /nfs/dbraw/zinc/79/52/16/168795216.db2.gz XYEOEJOATSDFPQ-UHFFFAOYSA-N 0 0 189.222 0.550 10 0 ACAERN Cc1ccc(-n2nnc(CN)n2)cc1 71500376 168796312 /nfs/dbraw/zinc/79/63/12/168796312.db2.gz OUTKLKZRHNSJGW-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN Cc1ccc(-n2nc(C)nc2N)nn1 54404589 168796785 /nfs/dbraw/zinc/79/67/85/168796785.db2.gz JINGBRZVDRIURD-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Cc1ccc(-n2nnnc2C=O)cc1 75578413 168796979 /nfs/dbraw/zinc/79/69/79/168796979.db2.gz JCIZYHACJQGOEN-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN Cc1ccc(=O)n(CCCO)c1 57870721 168797503 /nfs/dbraw/zinc/79/75/03/168797503.db2.gz OYRNFMKJHQZIQS-UHFFFAOYSA-N 0 0 167.208 0.539 10 0 ACAERN Cc1ccc(C(=O)N2CCCN2)o1 306884927 168798784 /nfs/dbraw/zinc/79/87/84/168798784.db2.gz MQNRIEMFRYUCNV-UHFFFAOYSA-N 0 0 180.207 0.939 10 0 ACAERN Cc1ccc(C(=O)N2CCCN2)cn1 306776210 168799474 /nfs/dbraw/zinc/79/94/74/168799474.db2.gz YFOQTRDGLOKLJI-UHFFFAOYSA-N 0 0 191.234 0.741 10 0 ACAERN Cc1ccc(C(=O)NCCO)cc1N 36962417 168801051 /nfs/dbraw/zinc/80/10/51/168801051.db2.gz OAGDPJRPNSDDFC-UHFFFAOYSA-N 0 0 194.234 0.299 10 0 ACAERN Cc1ccc(C(N)=S)c2ncnn12 82743512 168802246 /nfs/dbraw/zinc/80/22/46/168802246.db2.gz NEXLZBPQFIHGNP-UHFFFAOYSA-N 0 0 192.247 0.672 10 0 ACAERN Cc1ccc(C(N)=S)c(=O)n1C 82666205 168802448 /nfs/dbraw/zinc/80/24/48/168802448.db2.gz IDLXYXBHBGCXII-UHFFFAOYSA-N 0 0 182.248 0.328 10 0 ACAERN Cc1ccc(C)[n+]([O-])n1 1674208 168802895 /nfs/dbraw/zinc/80/28/95/168802895.db2.gz JJUYDUPAUOCYRI-UHFFFAOYSA-N 0 0 124.143 0.332 10 0 ACAERN Cc1ccc(C)c(CNC(=O)CO)c1 57489043 168804359 /nfs/dbraw/zinc/80/43/59/168804359.db2.gz LEXZOQDGEOBGFO-UHFFFAOYSA-N 0 0 193.246 0.912 10 0 ACAERN Cc1ccc(C)c([C@@](C)(O)CNN)c1 41206862 168805840 /nfs/dbraw/zinc/80/58/40/168805840.db2.gz NSPOVPHHMNKPNF-NSHDSACASA-N 0 0 194.278 0.974 10 0 ACAERN Cc1ccc(C)n1C[C@H]([NH3+])C(=O)[O-] 82395371 168808676 /nfs/dbraw/zinc/80/86/76/168808676.db2.gz QZURUCCLAZMXPX-QMMMGPOBSA-N 0 0 182.223 0.517 10 0 ACAERN Cc1ccc(C=O)c(=O)n1C 82666185 168808914 /nfs/dbraw/zinc/80/89/14/168808914.db2.gz FHBOUFBEBOBWFL-UHFFFAOYSA-N 0 0 151.165 0.506 10 0 ACAERN Cc1ccc(C2=NCCNC2=O)cc1 39115351 168809208 /nfs/dbraw/zinc/80/92/08/168809208.db2.gz FFEWFSUCVVPTPU-UHFFFAOYSA-N 0 0 188.230 0.914 10 0 ACAERN Cc1ccc(CN2CC(=O)N(C)C2)o1 336032950 168811584 /nfs/dbraw/zinc/81/15/84/168811584.db2.gz LTEHXWJOAVFUFO-UHFFFAOYSA-N 0 0 194.234 0.820 10 0 ACAERN Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1O 104480136 168817726 /nfs/dbraw/zinc/81/77/26/168817726.db2.gz XPQWRBDSYUTCDD-QMMMGPOBSA-N 0 0 195.218 0.655 10 0 ACAERN Cc1ccc(F)[n+]([O-])c1 299889789 168818847 /nfs/dbraw/zinc/81/88/47/168818847.db2.gz OSFHLEZKRFOAHL-UHFFFAOYSA-N 0 0 127.118 0.768 10 0 ACAERN Cc1ccc(N)c(-c2nc(N)n[nH]2)c1 41050674 168821840 /nfs/dbraw/zinc/82/18/40/168821840.db2.gz DMUXFPYJLWENGU-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN Cc1ccc(N)c2c1NC(=O)CO2 34413817 168822064 /nfs/dbraw/zinc/82/20/64/168822064.db2.gz ODMILUPFGKIFRX-UHFFFAOYSA-N 0 0 178.191 0.908 10 0 ACAERN Cc1ccc(N(CCO)CCO)nc1 40764661 168822073 /nfs/dbraw/zinc/82/20/73/168822073.db2.gz PLLRMHUROGZUMR-UHFFFAOYSA-N 0 0 196.250 0.181 10 0 ACAERN Cc1ccc(N)c(C=O)n1 95764001 168822085 /nfs/dbraw/zinc/82/20/85/168822085.db2.gz ZDNMZQMCAJQPMQ-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN Cc1ccc(N)c(C[C@H]([NH3+])C(=O)[O-])c1 76160851 168822723 /nfs/dbraw/zinc/82/27/23/168822723.db2.gz YBTVDJJROZMERN-VIFPVBQESA-N 0 0 194.234 0.532 10 0 ACAERN Cc1ccc(N)cc1O[C@@H](C)C(N)=O 35678067 168823453 /nfs/dbraw/zinc/82/34/53/168823453.db2.gz SZYYSAFPULNEHP-ZETCQYMHSA-N 0 0 194.234 0.830 10 0 ACAERN Cc1ccc(NC(=O)CC(N)=O)cc1 196223227 168823673 /nfs/dbraw/zinc/82/36/73/168823673.db2.gz ZOJXBCCMBLHJSZ-UHFFFAOYSA-N 0 0 192.218 0.809 10 0 ACAERN Cc1ccc(N2C(=O)C=CC2=O)nc1 19972247 168824204 /nfs/dbraw/zinc/82/42/04/168824204.db2.gz HENDARNKOIJVMC-UHFFFAOYSA-N 0 0 188.186 0.819 10 0 ACAERN Cc1ccc(NC(=O)CO)c(N)c1 37285440 168824306 /nfs/dbraw/zinc/82/43/06/168824306.db2.gz RNGMNICPQROFRB-UHFFFAOYSA-N 0 0 180.207 0.508 10 0 ACAERN Cc1ccc(N2CC(CO)C2)nn1 84988386 168824804 /nfs/dbraw/zinc/82/48/04/168824804.db2.gz JJHUOAJGWLCZSW-UHFFFAOYSA-N 0 0 179.223 0.214 10 0 ACAERN Cc1ccc(NCCC(N)=O)nc1 36747508 168825503 /nfs/dbraw/zinc/82/55/03/168825503.db2.gz JKTJBVMRDIKZBJ-UHFFFAOYSA-N 0 0 179.223 0.677 10 0 ACAERN Cc1ccc(NCC(N)=O)nc1 21034967 168825785 /nfs/dbraw/zinc/82/57/85/168825785.db2.gz TVXARYPORNMOTK-UHFFFAOYSA-N 0 0 165.196 0.287 10 0 ACAERN Cc1ccc(NCCC(N)=O)nn1 41045117 168826011 /nfs/dbraw/zinc/82/60/11/168826011.db2.gz MDFIMBRIVJQVMO-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN Cc1ccc(NCCO)cc1N 61700919 168826265 /nfs/dbraw/zinc/82/62/65/168826265.db2.gz WDCBRAZWDCIVSN-UHFFFAOYSA-N 0 0 166.224 0.981 10 0 ACAERN Cc1ccc(NC(C)(C)C(N)=O)nn1 41045176 168826379 /nfs/dbraw/zinc/82/63/79/168826379.db2.gz CMUADYRKQJMRDP-UHFFFAOYSA-N 0 0 194.238 0.461 10 0 ACAERN Cc1ccc(NCC(N)=O)cc1N 61700811 168826544 /nfs/dbraw/zinc/82/65/44/168826544.db2.gz HPBPBSQARYMURI-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN Cc1ccc(N[C@H](C)C(N)=O)cc1N 61701258 168827881 /nfs/dbraw/zinc/82/78/81/168827881.db2.gz KAPPIBLWWYNIDU-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN Cc1ccc(N[C@@H](C)C(N)=O)cc1N 61701257 168828036 /nfs/dbraw/zinc/82/80/36/168828036.db2.gz KAPPIBLWWYNIDU-ZETCQYMHSA-N 0 0 193.250 0.863 10 0 ACAERN Cc1ccc(OC[C@H](O)CON)cc1 19785978 168831436 /nfs/dbraw/zinc/83/14/36/168831436.db2.gz XHLYZGCAOYVYCN-VIFPVBQESA-N 0 0 197.234 0.625 10 0 ACAERN Cc1ccc(OC[C@@H](O)CON)cc1 19785977 168831728 /nfs/dbraw/zinc/83/17/28/168831728.db2.gz XHLYZGCAOYVYCN-SECBINFHSA-N 0 0 197.234 0.625 10 0 ACAERN Cc1ccc([C@@H](O)C(N)=O)cc1 50976993 168836610 /nfs/dbraw/zinc/83/66/10/168836610.db2.gz GIDDESIXRRHAJO-MRVPVSSYSA-N 0 0 165.192 0.514 10 0 ACAERN Cc1ccc([C@@H](O)CNN)cc1 41168067 168837709 /nfs/dbraw/zinc/83/77/09/168837709.db2.gz QCLQERIWBINUPU-VIFPVBQESA-N 0 0 166.224 0.492 10 0 ACAERN Cc1ccc([C@@H]2O[C@@H]2C(N)=O)cc1 200530458 168838102 /nfs/dbraw/zinc/83/81/02/168838102.db2.gz ULBSNGUYUQIPHV-IUCAKERBSA-N 0 0 177.203 0.920 10 0 ACAERN Cc1ccc([C@H]2NCCNC2=O)cn1 96865318 168843293 /nfs/dbraw/zinc/84/32/93/168843293.db2.gz UXRFLVGUXMKISU-SECBINFHSA-N 0 0 191.234 0.151 10 0 ACAERN Cc1ccc([C@H]2NCCNC2=O)s1 51925348 168844267 /nfs/dbraw/zinc/84/42/67/168844267.db2.gz NTLBXKIQSRPGSO-MRVPVSSYSA-N 0 0 196.275 0.817 10 0 ACAERN Cc1ccc([C@H]2NCCNC2=O)o1 82872361 168844334 /nfs/dbraw/zinc/84/43/34/168844334.db2.gz WRJVCFTTYMDYDP-MRVPVSSYSA-N 0 0 180.207 0.349 10 0 ACAERN Cc1ccc2c(=O)c(=O)c2c1 32297884 168846210 /nfs/dbraw/zinc/84/62/10/168846210.db2.gz KTUZRJMVRSPGBB-UHFFFAOYSA-N 0 0 146.145 0.744 10 0 ACAERN Cc1ccc2c(=O)c(N)cn(C)c2n1 39319800 168846485 /nfs/dbraw/zinc/84/64/85/168846485.db2.gz YPPRQVCHCSCZGW-UHFFFAOYSA-N 0 0 189.218 0.824 10 0 ACAERN Cc1ccc2c(=O)[nH]c(C)nc2n1 82399196 168846951 /nfs/dbraw/zinc/84/69/51/168846951.db2.gz QIFCGPPPBCSEKF-UHFFFAOYSA-N 0 0 175.191 0.935 10 0 ACAERN Cc1ccc2c(c1)CCN(N)C2=O 75422756 168847549 /nfs/dbraw/zinc/84/75/49/168847549.db2.gz FBROFZCNJMYZQZ-UHFFFAOYSA-N 0 0 176.219 0.867 10 0 ACAERN Cc1ccc2c(c1)C(=O)N=C2N 108284732 168848768 /nfs/dbraw/zinc/84/87/68/168848768.db2.gz QSOBIPHMKDGPKR-UHFFFAOYSA-N 0 0 160.176 0.854 10 0 ACAERN Cc1ccc2c(c1)OC[C@H](N)C2=O 82869444 168850351 /nfs/dbraw/zinc/85/03/51/168850351.db2.gz NUVVHWLREBCTQS-QMMMGPOBSA-N 0 0 177.203 0.897 10 0 ACAERN Cc1ccc2c(n1)CC(=O)NC2 95764243 168853155 /nfs/dbraw/zinc/85/31/55/168853155.db2.gz QRMOOLLICKZRNB-UHFFFAOYSA-N 0 0 162.192 0.562 10 0 ACAERN Cc1ccc2nc(C(N)=O)c(N)n2c1 74536899 168854387 /nfs/dbraw/zinc/85/43/87/168854387.db2.gz UZOVPXSRPPVVGU-UHFFFAOYSA-N 0 0 190.206 0.324 10 0 ACAERN Cc1ccc2oc(=O)n(CO)c2n1 206403738 168856331 /nfs/dbraw/zinc/85/63/31/168856331.db2.gz UQDZYXYIMSNCPP-UHFFFAOYSA-N 0 0 180.163 0.248 10 0 ACAERN Cc1ccc2nnc(N)[n+]([O-])c2c1 1613453 168857233 /nfs/dbraw/zinc/85/72/33/168857233.db2.gz ZRPXWPLMWCDUEO-UHFFFAOYSA-N 0 0 176.179 0.154 10 0 ACAERN Cc1ccc2nncc(NN)c2n1 75565321 168857608 /nfs/dbraw/zinc/85/76/08/168857608.db2.gz GYVSAUDVCJBZAW-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN Cc1cccc(C(=O)N2CCCN2)n1 307490316 168860330 /nfs/dbraw/zinc/86/03/30/168860330.db2.gz FKEGICYXJVRPJP-UHFFFAOYSA-N 0 0 191.234 0.741 10 0 ACAERN Cc1cccc(=O)n1CCO 34113981 168861009 /nfs/dbraw/zinc/86/10/09/168861009.db2.gz SOTIOBGKVWJOFS-UHFFFAOYSA-N 0 0 153.181 0.149 10 0 ACAERN Cc1cccc(C[NH2+]CC(=O)[O-])n1 51576399 168866668 /nfs/dbraw/zinc/86/66/68/168866668.db2.gz SWOINEHEBAYPMI-UHFFFAOYSA-N 0 0 180.207 0.564 10 0 ACAERN Cc1cccc(N)c1S(N)(=O)=O 2570054 168867128 /nfs/dbraw/zinc/86/71/28/168867128.db2.gz NJZLACFKUHUTCX-UHFFFAOYSA-N 0 0 186.236 0.225 10 0 ACAERN Cc1cccc(NC(=O)C(N)=O)c1F 335970019 168868114 /nfs/dbraw/zinc/86/81/14/168868114.db2.gz HJOJJOMESQQKIA-UHFFFAOYSA-N 0 0 196.181 0.558 10 0 ACAERN Cc1cccc(N)c1C(=O)NCCO 37382909 168868395 /nfs/dbraw/zinc/86/83/95/168868395.db2.gz CACCTHQOURLSMQ-UHFFFAOYSA-N 0 0 194.234 0.299 10 0 ACAERN Cc1cccc(N)c1NC(=O)CO 37285437 168868565 /nfs/dbraw/zinc/86/85/65/168868565.db2.gz SWUHLCIBYVYFBR-UHFFFAOYSA-N 0 0 180.207 0.508 10 0 ACAERN Cc1cccc(NC[C@H](O)CO)c1 33506680 168869559 /nfs/dbraw/zinc/86/95/59/168869559.db2.gz JODOBYDEHOMWRX-JTQLQIEISA-N 0 0 181.235 0.760 10 0 ACAERN Cc1cccc(OCC(N)=O)c1C=O 118551397 168870409 /nfs/dbraw/zinc/87/04/09/168870409.db2.gz TZQKNFQTZFSSHE-UHFFFAOYSA-N 0 0 193.202 0.672 10 0 ACAERN Cc1cccc(O[C@H](C[NH3+])C(=O)[O-])c1 77295681 168870473 /nfs/dbraw/zinc/87/04/73/168870473.db2.gz BYRLUQXMBNEIFQ-SECBINFHSA-N 0 0 195.218 0.786 10 0 ACAERN Cc1cccc(O[C@@H](C)C(N)=O)c1N 35283449 168871034 /nfs/dbraw/zinc/87/10/34/168871034.db2.gz BLEYLPATABVJOK-ZETCQYMHSA-N 0 0 194.234 0.830 10 0 ACAERN Cc1cccc([C@@H](O)C(N)=O)c1 50976850 168872819 /nfs/dbraw/zinc/87/28/19/168872819.db2.gz VKHFIRDATYLGIW-MRVPVSSYSA-N 0 0 165.192 0.514 10 0 ACAERN Cc1cccc2c1C(=O)N=C2N 38582680 168878717 /nfs/dbraw/zinc/87/87/17/168878717.db2.gz YDJMTZRIJOKIKR-UHFFFAOYSA-N 0 0 160.176 0.854 10 0 ACAERN Cc1cccc2n[nH]c(=O)n12 1699025 168881325 /nfs/dbraw/zinc/88/13/25/168881325.db2.gz NEJANSQSQQBYLO-UHFFFAOYSA-N 0 0 149.153 0.331 10 0 ACAERN Cc1cccn(CCO)c1=O 57870155 168883990 /nfs/dbraw/zinc/88/39/90/168883990.db2.gz FMWPSDLADDLURI-UHFFFAOYSA-N 0 0 153.181 0.149 10 0 ACAERN Cc1cccnc1C(=O)N1CCCN1 306662684 168884014 /nfs/dbraw/zinc/88/40/14/168884014.db2.gz UMDXAWMEVJGMMR-UHFFFAOYSA-N 0 0 191.234 0.741 10 0 ACAERN Cc1cccn2c(N)c(C(N)=O)nc12 74536892 168884151 /nfs/dbraw/zinc/88/41/51/168884151.db2.gz NNOIMFXHZLCWRL-UHFFFAOYSA-N 0 0 190.206 0.324 10 0 ACAERN Cc1cccn(CCC(N)=S)c1=O 57872655 168884441 /nfs/dbraw/zinc/88/44/41/168884441.db2.gz UOYRCMAUCLVZPQ-UHFFFAOYSA-N 0 0 196.275 0.833 10 0 ACAERN Cc1cccn2c(N)cc(=O)nc12 75565270 168884758 /nfs/dbraw/zinc/88/47/58/168884758.db2.gz MJVZNYIMGOEWAF-UHFFFAOYSA-N 0 0 175.191 0.585 10 0 ACAERN Cc1cccnc1CNN 51793754 168885366 /nfs/dbraw/zinc/88/53/66/168885366.db2.gz PYPKMLHVNKOBDW-UHFFFAOYSA-N 0 0 137.186 0.353 10 0 ACAERN Cc1ccn(-c2ncc(N)cn2)n1 52855844 168886513 /nfs/dbraw/zinc/88/65/13/168886513.db2.gz FPVUSVNOXHBSKI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccn(-c2cnc(N)cn2)n1 72192480 168886981 /nfs/dbraw/zinc/88/69/81/168886981.db2.gz RVHZKTDAUCRXIO-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccn(-c2nccc(N)n2)n1 72192609 168887040 /nfs/dbraw/zinc/88/70/40/168887040.db2.gz UQRCYHCXERKFQU-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccn(C)c(=O)n1 5423000 168887148 /nfs/dbraw/zinc/88/71/48/168887148.db2.gz NNSVNLJVWPLJJA-UHFFFAOYSA-N 0 0 124.143 0.089 10 0 ACAERN Cc1ccn(C[C@H](C)O)n1 70685922 168888085 /nfs/dbraw/zinc/88/80/85/168888085.db2.gz ZBMUXRAVNURXGY-ZETCQYMHSA-N 0 0 140.186 0.572 10 0 ACAERN Cc1ccn2c(=O)cc(CO)nc2c1 36757591 168888175 /nfs/dbraw/zinc/88/81/75/168888175.db2.gz GISUQEPKWGDLJJ-UHFFFAOYSA-N 0 0 190.202 0.495 10 0 ACAERN Cc1ccn([C@H](C)CO)n1 76574336 168888463 /nfs/dbraw/zinc/88/84/63/168888463.db2.gz KRGMFLNXBFQVEQ-SSDOTTSWSA-N 0 0 140.186 0.745 10 0 ACAERN Cc1ccn2c(C)nnc2c1N 36251953 168888669 /nfs/dbraw/zinc/88/86/69/168888669.db2.gz ARXVKHJDGGOTHT-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1ccncc1CN(C)C(=O)CO 335692210 168891165 /nfs/dbraw/zinc/89/11/65/168891165.db2.gz FNMOTBTZTTZOKJ-UHFFFAOYSA-N 0 0 194.234 0.341 10 0 ACAERN Cc1ccnc2[nH]c(C(N)=S)nc12 44550675 168892404 /nfs/dbraw/zinc/89/24/04/168892404.db2.gz AVQMZNUYLLBDLU-UHFFFAOYSA-N 0 0 192.247 0.901 10 0 ACAERN Cc1ccoc1-c1nc(N)n[nH]1 19267078 168892721 /nfs/dbraw/zinc/89/27/21/168892721.db2.gz QEEHYXQAWYQCBU-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN Cc1ccoc1C(=O)N1CCCN1 306748704 168892861 /nfs/dbraw/zinc/89/28/61/168892861.db2.gz CTEANPPAHUCEMI-UHFFFAOYSA-N 0 0 180.207 0.939 10 0 ACAERN Cc1ccncc1[C@H](C[NH3+])CC(=O)[O-] 82894216 168893688 /nfs/dbraw/zinc/89/36/88/168893688.db2.gz GFBSLMFTPUVWSD-QMMMGPOBSA-N 0 0 194.234 0.907 10 0 ACAERN Cc1ccnn2cnnc12 32170543 168894091 /nfs/dbraw/zinc/89/40/91/168894091.db2.gz YTVZMSXMEQKGQH-UHFFFAOYSA-N 0 0 134.142 0.433 10 0 ACAERN Cc1cn(C)c(=O)n1C 27707596 168896602 /nfs/dbraw/zinc/89/66/02/168896602.db2.gz XWBBRSVAQJLJGL-UHFFFAOYSA-N 0 0 126.159 0.032 10 0 ACAERN Cc1ccsc1[C@@H]1NCCNC1=O 95500826 168897747 /nfs/dbraw/zinc/89/77/47/168897747.db2.gz UKLGEUGQYAZLSM-ZETCQYMHSA-N 0 0 196.275 0.817 10 0 ACAERN Cc1cn([C@H]2CCC[C@@H]2O)nc1N 54599846 168898698 /nfs/dbraw/zinc/89/86/98/168898698.db2.gz RHPUMPUTVWVDKZ-YUMQZZPRSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1cn2c(N)c(C)nc2cn1 299888955 168898714 /nfs/dbraw/zinc/89/87/14/168898714.db2.gz BBMJAINKEFLMBO-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1cn2c(nc1=O)CCC2 13480031 168899008 /nfs/dbraw/zinc/89/90/08/168899008.db2.gz KRYURACLPUIPBO-UHFFFAOYSA-N 0 0 150.181 0.498 10 0 endogenous,in-man ACAERN Cc1cn2c(N)cnc2cn1 299889688 168899301 /nfs/dbraw/zinc/89/93/01/168899301.db2.gz NDLQBIAOCYXMRJ-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1cn(N)c(=S)[nH]1 51971880 168899936 /nfs/dbraw/zinc/89/99/36/168899936.db2.gz NHTMKLSGFDJHRG-UHFFFAOYSA-N 0 0 129.188 0.568 10 0 ACAERN Cc1cnc(C(N)=O)c(O)c1 299889129 168900112 /nfs/dbraw/zinc/90/01/12/168900112.db2.gz DTWRUJLUWWXUMR-UHFFFAOYSA-N 0 0 152.153 0.195 10 0 ACAERN Cc1cn2ncnc(N)c2n1 82408640 168900708 /nfs/dbraw/zinc/90/07/08/168900708.db2.gz HRDPFPKARSDXBL-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN Cc1cnc(C(=O)N[C@@H]2C[C@H]2C)cn1 335933279 168900943 /nfs/dbraw/zinc/90/09/43/168900943.db2.gz KKWFGWHUPGRQTF-HTRCEHHLSA-N 0 0 191.234 0.923 10 0 ACAERN Cc1cnc(C(N)=O)s1 75847373 168900999 /nfs/dbraw/zinc/90/09/99/168900999.db2.gz WDAJTSIOZWNSIZ-UHFFFAOYSA-N 0 0 142.183 0.550 10 0 ACAERN Cc1cnc(C)c(-n2cc(N)cn2)n1 40516322 168901010 /nfs/dbraw/zinc/90/10/10/168901010.db2.gz RJPRCOIHNVDEHZ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cnc(C=O)c(N)c1 95773433 168902018 /nfs/dbraw/zinc/90/20/18/168902018.db2.gz HVYVQXZQWWYKGO-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN Cc1cnc(CF)nc1N 39053782 168903612 /nfs/dbraw/zinc/90/36/12/168903612.db2.gz UAXUCHXSIXUQRD-UHFFFAOYSA-N 0 0 141.149 0.837 10 0 ACAERN Cc1cnc(N2CCC(O)CC2)o1 76606564 168904360 /nfs/dbraw/zinc/90/43/60/168904360.db2.gz FEEOZLHKFLTMLT-UHFFFAOYSA-N 0 0 182.223 0.944 10 0 ACAERN Cc1cnc(N)nc1F 39053478 168904783 /nfs/dbraw/zinc/90/47/83/168904783.db2.gz ULGYXZSFBURRIZ-UHFFFAOYSA-N 0 0 127.122 0.506 10 0 ACAERN Cc1cnc(NC(=O)CC(N)=O)s1 307589437 168905005 /nfs/dbraw/zinc/90/50/05/168905005.db2.gz BARRPJJWCDYRCG-UHFFFAOYSA-N 0 0 199.235 0.265 10 0 ACAERN Cc1cnc(N(C)C)nc1 75838599 168905262 /nfs/dbraw/zinc/90/52/62/168905262.db2.gz OKXRFMIILOGLTQ-UHFFFAOYSA-N 0 0 137.186 0.851 10 0 ACAERN Cc1c[nH+]c(N)cc1C(=O)[O-] 35569812 168905448 /nfs/dbraw/zinc/90/54/48/168905448.db2.gz AUPPLVRJPJMGAO-UHFFFAOYSA-N 0 0 152.153 0.670 10 0 ACAERN Cc1cnc(Cl)nc1NN 82405590 168905516 /nfs/dbraw/zinc/90/55/16/168905516.db2.gz NRNYUBWWWGUIRZ-UHFFFAOYSA-N 0 0 158.592 0.724 10 0 ACAERN Cc1cnc(S(C)(=O)=O)nc1C 82392258 168906048 /nfs/dbraw/zinc/90/60/48/168906048.db2.gz MGEHEXDNRVRCHY-UHFFFAOYSA-N 0 0 186.236 0.497 10 0 ACAERN Cc1c[nH+]c(N[C@H](C)C(=O)[O-])c(N)c1 36226345 168906347 /nfs/dbraw/zinc/90/63/47/168906347.db2.gz FAPQHNLLTRWKFE-ZCFIWIBFSA-N 0 0 195.222 0.857 10 0 ACAERN Cc1cnc2c(c1)ncn2CCO 57870322 168908310 /nfs/dbraw/zinc/90/83/10/168908310.db2.gz MUHBHNCOKVFKKW-UHFFFAOYSA-N 0 0 177.207 0.732 10 0 ACAERN Cc1cnc2c(c1)CC(=O)N2C 89221968 168908609 /nfs/dbraw/zinc/90/86/09/168908609.db2.gz VTOQAZPJMKIQDH-UHFFFAOYSA-N 0 0 162.192 0.909 10 0 ACAERN Cc1cnc2nc[nH]c(=O)c2c1 205593463 168908628 /nfs/dbraw/zinc/90/86/28/168908628.db2.gz YCSSDGURROTVJT-UHFFFAOYSA-N 0 0 161.164 0.627 10 0 ACAERN Cc1cnc2c(N)c(C)nn2c1 39136080 168909131 /nfs/dbraw/zinc/90/91/31/168909131.db2.gz GGEBJVYKQPRTLN-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1cnc2cncnc2n1 32188951 168909628 /nfs/dbraw/zinc/90/96/28/168909628.db2.gz KOCYTWBTXZOUFS-UHFFFAOYSA-N 0 0 146.153 0.728 10 0 ACAERN Cc1cnc2ncncc2n1 39053428 168910086 /nfs/dbraw/zinc/91/00/86/168910086.db2.gz IQCHKMQERZPOIJ-UHFFFAOYSA-N 0 0 146.153 0.728 10 0 ACAERN Cc1cncc(=O)n1C[C@@H]1CCCO1 334270051 168910309 /nfs/dbraw/zinc/91/03/09/168910309.db2.gz DVAZLJIZNYTNEU-VIFPVBQESA-N 0 0 194.234 0.731 10 0 ACAERN Cc1cncc(=O)n1C[C@H]1CCCO1 334270050 168910364 /nfs/dbraw/zinc/91/03/64/168910364.db2.gz DVAZLJIZNYTNEU-SECBINFHSA-N 0 0 194.234 0.731 10 0 ACAERN Cc1cnc2nc(N)nc(C)c2n1 39113961 168910700 /nfs/dbraw/zinc/91/07/00/168910700.db2.gz QOOYINFPEBENIL-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN Cc1cncc(=O)n1CCC1(O)CC1 335412423 168910830 /nfs/dbraw/zinc/91/08/30/168910830.db2.gz JYSXTPIUBIDOEL-UHFFFAOYSA-N 0 0 194.234 0.467 10 0 ACAERN Cc1c[nH]cc(O)c1=O 39095881 168911656 /nfs/dbraw/zinc/91/16/56/168911656.db2.gz QHVRBJLCNKKJNP-UHFFFAOYSA-N 0 0 125.127 0.801 10 0 ACAERN Cc1cnccc1CNO 83267528 168912982 /nfs/dbraw/zinc/91/29/82/168912982.db2.gz VGXJXNUKWBQLMS-UHFFFAOYSA-N 0 0 138.170 0.869 10 0 ACAERN Cc1cnn(C)c1CNO 82838341 168913509 /nfs/dbraw/zinc/91/35/09/168913509.db2.gz LEAOGXGLHZKAKA-UHFFFAOYSA-N 0 0 141.174 0.207 10 0 ACAERN Cc1cnn(-c2ncccn2)c1 37676756 168913961 /nfs/dbraw/zinc/91/39/61/168913961.db2.gz VVVMBBFSFZKFCD-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN Cc1cnn(CC(=O)N2CC(C)C2)c1 335013563 168914299 /nfs/dbraw/zinc/91/42/99/168914299.db2.gz GUSUPWRHXFZDJA-UHFFFAOYSA-N 0 0 193.250 0.670 10 0 ACAERN Cc1cnn(CC(=O)N2CCCO2)c1 334591116 168914720 /nfs/dbraw/zinc/91/47/20/168914720.db2.gz IEHPURWHDVNESG-UHFFFAOYSA-N 0 0 195.222 0.355 10 0 ACAERN Cc1cnn(CC[C@](C)([NH3+])C(=O)[O-])c1 45436172 168915826 /nfs/dbraw/zinc/91/58/26/168915826.db2.gz VQJNCQCXLHEZHP-VIFPVBQESA-N 0 0 197.238 0.384 10 0 ACAERN Cc1cnn(C[C@@H]2CCOC2)c1N 20578754 168915897 /nfs/dbraw/zinc/91/58/97/168915897.db2.gz QIIRLXCEJFJVBK-QMMMGPOBSA-N 0 0 181.239 0.810 10 0 ACAERN Cc1cnnc(C=O)c1 20443769 168916090 /nfs/dbraw/zinc/91/60/90/168916090.db2.gz ANVOGDZBJROMJQ-UHFFFAOYSA-N 0 0 122.127 0.598 10 0 ACAERN Cc1cnn(CCCCO)c1 37677917 168916507 /nfs/dbraw/zinc/91/65/07/168916507.db2.gz ZBDHEBKSAGZHMH-UHFFFAOYSA-N 0 0 154.213 0.964 10 0 ACAERN Cc1cnn2ccnc2n1 18559929 168916823 /nfs/dbraw/zinc/91/68/23/168916823.db2.gz HUVJUPLHQFUIAY-UHFFFAOYSA-N 0 0 134.142 0.433 10 0 ACAERN Cc1cnoc1C=O 20443669 168917414 /nfs/dbraw/zinc/91/74/14/168917414.db2.gz ANCMBVAYYFQSEU-UHFFFAOYSA-N 0 0 111.100 0.796 10 0 ACAERN Cc1coc(N2CC[C@@H](O)C2)n1 76596487 168917482 /nfs/dbraw/zinc/91/74/82/168917482.db2.gz PJGNMEUJXHGRCG-SSDOTTSWSA-N 0 0 168.196 0.554 10 0 ACAERN Cc1coc(N2CCC(O)CC2)n1 76606569 168917510 /nfs/dbraw/zinc/91/75/10/168917510.db2.gz ZMXRUCNTRIQQGJ-UHFFFAOYSA-N 0 0 182.223 0.944 10 0 ACAERN Cc1coc(=O)[nH]1 34316321 168917649 /nfs/dbraw/zinc/91/76/49/168917649.db2.gz HUTNXAYRNHOZHL-UHFFFAOYSA-N 0 0 99.089 0.276 10 0 ACAERN Cc1coc([C@@H](C[NH3+])C(=O)[O-])n1 82854854 168917764 /nfs/dbraw/zinc/91/77/64/168917764.db2.gz WWVPJHGLOVXESS-RXMQYKEDSA-N 0 0 170.168 0.110 10 0 ACAERN Cc1cnsc1S(N)(=O)=O 39053966 168917850 /nfs/dbraw/zinc/91/78/50/168917850.db2.gz HDXOXKMGXLKRPU-UHFFFAOYSA-N 0 0 178.238 0.099 10 0 ACAERN Cc1csc(-n2cc(CO)nn2)n1 62426086 168918726 /nfs/dbraw/zinc/91/87/26/168918726.db2.gz NUSJFJXAQIAREJ-UHFFFAOYSA-N 0 0 196.235 0.525 10 0 ACAERN Cc1csc(-n2cnc(N)n2)n1 40516901 168918935 /nfs/dbraw/zinc/91/89/35/168918935.db2.gz RQOHMJUVIKPPPJ-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN Cc1csc(C(=N)NO)n1 75848122 168919294 /nfs/dbraw/zinc/91/92/94/168919294.db2.gz ZQOVHSXWGAZOCA-UHFFFAOYSA-N 0 0 157.198 0.756 10 0 ACAERN Cc1csc(N(C)CCO)n1 38760519 168920362 /nfs/dbraw/zinc/92/03/62/168920362.db2.gz YRRUQMPYDMTGQC-UHFFFAOYSA-N 0 0 172.253 0.880 10 0 ACAERN Cc1csc(CNO)n1 82839704 168920464 /nfs/dbraw/zinc/92/04/64/168920464.db2.gz JWGZOJBGFIIEPQ-UHFFFAOYSA-N 0 0 144.199 0.930 10 0 ACAERN Cc1csc(CNC(N)=S)n1 49534455 168920654 /nfs/dbraw/zinc/92/06/54/168920654.db2.gz PIKVJEFXIAFOGP-UHFFFAOYSA-N 0 0 187.293 0.785 10 0 ACAERN Cc1csc(S(N)(=O)=O)n1 34536939 168920769 /nfs/dbraw/zinc/92/07/69/168920769.db2.gz HVWDXZKRDDSTTF-UHFFFAOYSA-N 0 0 178.238 0.099 10 0 ACAERN Cc1csc(NCC(=O)N(C)C)n1 37225571 168921327 /nfs/dbraw/zinc/92/13/27/168921327.db2.gz WZAGXHOAHBAXCD-UHFFFAOYSA-N 0 0 199.279 0.952 10 0 ACAERN Cc1csc(C=O)[n+]1[O-] 39061311 168921652 /nfs/dbraw/zinc/92/16/52/168921652.db2.gz CLSVJNGFCLVLMK-UHFFFAOYSA-N 0 0 143.167 0.502 10 0 ACAERN Cc1n[nH]c(C(=O)NC2CCC2)c1N 52206534 168923859 /nfs/dbraw/zinc/92/38/59/168923859.db2.gz PUUYNGWIYDAHPU-UHFFFAOYSA-N 0 0 194.238 0.583 10 0 ACAERN Cc1[nH]nc(C(=O)N2CCC2)c1C 307177333 168923964 /nfs/dbraw/zinc/92/39/64/168923964.db2.gz HVYPDZLSAJOFBF-UHFFFAOYSA-N 0 0 179.223 0.872 10 0 ACAERN Cc1n[nH]c(C)c1N1C(=O)CCC1=O 36736441 168924237 /nfs/dbraw/zinc/92/42/37/168924237.db2.gz YSPXYBZUHMHFCS-UHFFFAOYSA-N 0 0 193.206 0.680 10 0 ACAERN Cc1n[nH]c(C)c1/C=C/C(N)=O 44279328 168924521 /nfs/dbraw/zinc/92/45/21/168924521.db2.gz ABHHUUMDRCBNFS-ONEGZZNKSA-N 0 0 165.196 0.525 10 0 ACAERN Cc1nnc(=O)[nH]c1NC(C)C 114326 168924683 /nfs/dbraw/zinc/92/46/83/168924683.db2.gz ISCNNJCYGMQQNT-UHFFFAOYSA-N 0 0 168.200 0.294 10 0 ACAERN Cc1[nH]nc2c1[C@@H](O)CC2 72415204 168925388 /nfs/dbraw/zinc/92/53/88/168925388.db2.gz QNKMQDBMVILGTN-LURJTMIESA-N 0 0 138.170 0.698 10 0 ACAERN Cc1[nH]nc2c1[C@H](O)CC2 72415205 168926440 /nfs/dbraw/zinc/92/64/40/168926440.db2.gz QNKMQDBMVILGTN-ZCFIWIBFSA-N 0 0 138.170 0.698 10 0 ACAERN Cc1n[nH]cc1CNC(N)=S 42356476 168927536 /nfs/dbraw/zinc/92/75/36/168927536.db2.gz KEHFUWDGQBBGKB-UHFFFAOYSA-N 0 0 170.241 0.051 10 0 ACAERN Cc1n[nH]cc1C=CC(N)=O 44278502 168927647 /nfs/dbraw/zinc/92/76/47/168927647.db2.gz GHSKKHCUJVGFIL-IHWYPQMZSA-N 0 0 151.169 0.217 10 0 ACAERN Cc1nc(-c2cccnc2)c(N)n1N 52838418 168929936 /nfs/dbraw/zinc/92/99/36/168929936.db2.gz CMMFERPTZGIDPR-UHFFFAOYSA-N 0 0 189.222 0.550 10 0 ACAERN Cc1nc(C(N)=O)c(C)o1 104646463 168933886 /nfs/dbraw/zinc/93/38/86/168933886.db2.gz DVVVAVVCMHTQIW-UHFFFAOYSA-N 0 0 140.142 0.390 10 0 ACAERN Cc1nc(C)c(N)c(C)n1 39052743 168934256 /nfs/dbraw/zinc/93/42/56/168934256.db2.gz CEPGJIACGSUAMK-UHFFFAOYSA-N 0 0 137.186 0.984 10 0 ACAERN Cc1nc(C)c(OCCO)nc1C 39114351 168934861 /nfs/dbraw/zinc/93/48/61/168934861.db2.gz KCWMWGBAOWMAMF-UHFFFAOYSA-N 0 0 182.223 0.773 10 0 ACAERN Cc1nc(C)n2c(=O)[nH]c(=S)[nH]c12 27106431 168935333 /nfs/dbraw/zinc/93/53/33/168935333.db2.gz FXZJIHLOQQDJDE-UHFFFAOYSA-N 0 0 196.235 0.697 10 0 ACAERN Cc1nc(C)c2c(n1)COCC2=O 82397914 168935412 /nfs/dbraw/zinc/93/54/12/168935412.db2.gz OZCHWAFFLYTKAR-UHFFFAOYSA-N 0 0 178.191 0.806 10 0 ACAERN Cc1nc(C)n([C@@H](C)C(N)=S)n1 43514873 168935437 /nfs/dbraw/zinc/93/54/37/168935437.db2.gz LFTOJKWWOGVNMU-BYPYZUCNSA-N 0 0 184.268 0.742 10 0 ACAERN Cc1nc(C)n([C@H](C)C(N)=S)n1 43514874 168935727 /nfs/dbraw/zinc/93/57/27/168935727.db2.gz LFTOJKWWOGVNMU-SCSAIBSYSA-N 0 0 184.268 0.742 10 0 ACAERN Cc1nc(C)c2c(n1)CNCC2=O 82398347 168936271 /nfs/dbraw/zinc/93/62/71/168936271.db2.gz AVGQSZVRUIOMPN-UHFFFAOYSA-N 0 0 177.207 0.379 10 0 ACAERN Cc1nc(C)n([C@H](C)[C@@H](C)O)n1 44188611 168936289 /nfs/dbraw/zinc/93/62/89/168936289.db2.gz JYOPRFSENMCMFK-PHDIDXHHSA-N 0 0 169.228 0.837 10 0 ACAERN Cc1nc(C=O)c(C)n1C 82410703 168937537 /nfs/dbraw/zinc/93/75/37/168937537.db2.gz UNAYMFSMRDJDGT-UHFFFAOYSA-N 0 0 138.170 0.849 10 0 ACAERN Cc1nc(C2C[NH2+]C2)sc1C(=O)[O-] 83342930 168938004 /nfs/dbraw/zinc/93/80/04/168938004.db2.gz PMFPFGOTSBVPMB-UHFFFAOYSA-N 0 0 198.247 0.837 10 0 ACAERN Cc1nc(CCO)c(C)o1 11585292 168938679 /nfs/dbraw/zinc/93/86/79/168938679.db2.gz KPEQEVVZYHFYKV-UHFFFAOYSA-N 0 0 141.170 0.826 10 0 ACAERN Cc1nc(CC[NH3+])oc1C(=O)[O-] 71494460 168939673 /nfs/dbraw/zinc/93/96/73/168939673.db2.gz BZDDEVGUSQXDLZ-UHFFFAOYSA-N 0 0 170.168 0.182 10 0 ACAERN Cc1nc(F)c[nH]1 32250590 168942935 /nfs/dbraw/zinc/94/29/35/168942935.db2.gz UBNMLRBLYYBXBW-UHFFFAOYSA-N 0 0 100.096 0.857 10 0 ACAERN Cc1nnc(Cc2nnc(C)[nH]2)[nH]1 1650833 168942991 /nfs/dbraw/zinc/94/29/91/168942991.db2.gz ZSGFOXSLSMSYCI-UHFFFAOYSA-N 0 0 178.199 0.130 10 0 ACAERN Cc1nc(N(C)C)c2c[nH]nc2n1 89222259 168944057 /nfs/dbraw/zinc/94/40/57/168944057.db2.gz PWVHYLKFPUTBEU-UHFFFAOYSA-N 0 0 177.211 0.727 10 0 ACAERN Cc1nc(N)c2nccnc2n1 39217065 168944257 /nfs/dbraw/zinc/94/42/57/168944257.db2.gz GUKFSTIZUNERPL-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN Cc1nc(N)nc(-c2cc[nH]c2)n1 82529337 168944281 /nfs/dbraw/zinc/94/42/81/168944281.db2.gz UDBLWLCIPCFNHJ-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1nc(N)c([S@](C)=O)nc1C 39115116 168944714 /nfs/dbraw/zinc/94/47/14/168944714.db2.gz QWLHCJZEWFDQCB-GFCCVEGCSA-N 0 0 185.252 0.413 10 0 ACAERN Cc1nc(N)ncc1C=O 39053500 168944828 /nfs/dbraw/zinc/94/48/28/168944828.db2.gz GQJUWXJAKXOBCW-UHFFFAOYSA-N 0 0 137.142 0.180 10 0 ACAERN Cc1nc(N)n([C@@H]2CCC[C@@H]2O)n1 54599821 168944836 /nfs/dbraw/zinc/94/48/36/168944836.db2.gz VYAMALSCVLBBIN-RQJHMYQMSA-N 0 0 182.227 0.255 10 0 ACAERN Cc1nc(N)c2cnccc2n1 75544533 168944861 /nfs/dbraw/zinc/94/48/61/168944861.db2.gz DABVVFIYORKMRY-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN Cc1nc(N)c(C=O)c(Cl)n1 82867596 168944866 /nfs/dbraw/zinc/94/48/66/168944866.db2.gz YEGNUOUHPTXCSE-UHFFFAOYSA-N 0 0 171.587 0.833 10 0 ACAERN Cc1nc(N)c2[nH]c(C)nc2n1 5330489 168944907 /nfs/dbraw/zinc/94/49/07/168944907.db2.gz OGDNTMNMWKPKBD-UHFFFAOYSA-N 0 0 163.184 0.552 10 0 ACAERN Cc1nc(N)nc2[nH]c(=S)[nH]c12 91363948 168945001 /nfs/dbraw/zinc/94/50/01/168945001.db2.gz RUOKGLFNTISWJJ-UHFFFAOYSA-N 0 0 181.224 0.906 10 0 ACAERN Cc1nc(N)c2c(n1)OCO2 98103508 168945030 /nfs/dbraw/zinc/94/50/30/168945030.db2.gz FYWQRDSUNVCLES-UHFFFAOYSA-N 0 0 153.141 0.096 10 0 ACAERN Cc1nc(N)cc(C=O)n1 1681996 168945065 /nfs/dbraw/zinc/94/50/65/168945065.db2.gz RIFRFKQVVJGMGL-UHFFFAOYSA-N 0 0 137.142 0.180 10 0 ACAERN Cc1nc(N)c(N)c(=S)[nH]1 33845754 168945088 /nfs/dbraw/zinc/94/50/88/168945088.db2.gz XQHZSGRHMFXIDS-UHFFFAOYSA-N 0 0 156.214 0.612 10 0 ACAERN Cc1nc(N)c2cccnc2n1 39602884 168945155 /nfs/dbraw/zinc/94/51/55/168945155.db2.gz WKJRIJUCGJPRRD-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN Cc1nc(N)nc2c1COCC2 58827139 168945589 /nfs/dbraw/zinc/94/55/89/168945589.db2.gz SYQBIARDHNTBCW-UHFFFAOYSA-N 0 0 165.196 0.440 10 0 ACAERN Cc1nc(N)n(C(C)(C)C)n1 54404522 168945614 /nfs/dbraw/zinc/94/56/14/168945614.db2.gz JTVZODUSQBWIIN-UHFFFAOYSA-N 0 0 154.217 0.924 10 0 ACAERN Cc1nc(N)c2ncn(C)c2n1 3645637 168945839 /nfs/dbraw/zinc/94/58/39/168945839.db2.gz GUMXXYPZQWVFHT-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN Cc1nc(N)nc2c1O[C@@H](C)C(=O)N2 478460 168946056 /nfs/dbraw/zinc/94/60/56/168946056.db2.gz SXELGXXBNCHKSI-BYPYZUCNSA-N 0 0 194.194 0.087 10 0 ACAERN Cc1nc(O)cn2ccnc12 44120692 168946749 /nfs/dbraw/zinc/94/67/49/168946749.db2.gz VARGIQJWDGGDFZ-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN Cc1nc(N)sc1CC(N)=O 40544539 168946835 /nfs/dbraw/zinc/94/68/35/168946835.db2.gz NYNHESZORZLFEC-UHFFFAOYSA-N 0 0 171.225 0.062 10 0 ACAERN Cc1[nH+]c(NCC(=O)[O-])ccc1N 36245038 168947033 /nfs/dbraw/zinc/94/70/33/168947033.db2.gz UOHBXZOABPLTPH-UHFFFAOYSA-N 0 0 181.195 0.469 10 0 ACAERN Cc1nc(N)sc1CO 39134608 168947423 /nfs/dbraw/zinc/94/74/23/168947423.db2.gz RYQCBMPKXYYVLC-UHFFFAOYSA-N 0 0 144.199 0.526 10 0 ACAERN Cc1nc(N)sc1C(=O)CN 96862845 168947586 /nfs/dbraw/zinc/94/75/86/168947586.db2.gz IYHOPJCBFOHJRO-UHFFFAOYSA-N 0 0 171.225 0.175 10 0 ACAERN Cc1nc(NC(=O)[C@@H](C)O)cs1 307139037 168947661 /nfs/dbraw/zinc/94/76/61/168947661.db2.gz AMMZQXSILSRPST-SCSAIBSYSA-N 0 0 186.236 0.771 10 0 ACAERN Cc1nc([C@@H]2NCCNC2=O)cs1 82910584 168950594 /nfs/dbraw/zinc/95/05/94/168950594.db2.gz RPTLVNCGVAODEP-ZETCQYMHSA-N 0 0 197.263 0.212 10 0 ACAERN Cc1nc2nc(N)nc(C)c2[nH]1 82404598 168952267 /nfs/dbraw/zinc/95/22/67/168952267.db2.gz IFYGWFWUIHORQS-UHFFFAOYSA-N 0 0 163.184 0.552 10 0 ACAERN Cc1nc2c(N)nnc(N)c2nc1C 106685 168952398 /nfs/dbraw/zinc/95/23/98/168952398.db2.gz PEGDWZSJRLDGOV-UHFFFAOYSA-N 0 0 190.210 0.201 10 0 ACAERN Cc1nc2c(O)cccc2c(=O)n1C 27617062 168952450 /nfs/dbraw/zinc/95/24/50/168952450.db2.gz ZXZLKEAZFBOZJY-UHFFFAOYSA-N 0 0 190.202 0.948 10 0 ACAERN CC1N=C2C(=O)NC=CN2C1=O 39082180 168953003 /nfs/dbraw/zinc/95/30/03/168953003.db2.gz YEGWWMOUWSXWST-UHFFFAOYSA-N 0 0 165.152 0.037 10 0 ACAERN Cc1nc2[nH]nc(Cl)c2c(=O)[nH]1 89222628 168953099 /nfs/dbraw/zinc/95/30/99/168953099.db2.gz RMGBILVXPZTMDC-UHFFFAOYSA-N 0 0 184.586 0.608 10 0 ACAERN Cc1nc2c(C(N)=S)ccnc2[nH]1 44550679 168953218 /nfs/dbraw/zinc/95/32/18/168953218.db2.gz BOVFDCFHHMBQQW-UHFFFAOYSA-N 0 0 192.247 0.901 10 0 ACAERN Cc1nc2c(n1C)CC[C@@H](O)C2 76089459 168954565 /nfs/dbraw/zinc/95/45/65/168954565.db2.gz RULAZOVVNCINFM-SSDOTTSWSA-N 0 0 166.224 0.578 10 0 ACAERN Cc1nc2c[n+]([O-])ccc2[nH]1 34426587 168956258 /nfs/dbraw/zinc/95/62/58/168956258.db2.gz YPYQUDVMQHLFGB-UHFFFAOYSA-N 0 0 149.153 0.505 10 0 ACAERN Cc1nc2c[nH]ccn-2c1=O 104587970 168956338 /nfs/dbraw/zinc/95/63/38/168956338.db2.gz GNVGBXPUNBPOKL-UHFFFAOYSA-N 0 0 149.153 0.307 10 0 ACAERN Cc1nc2cccnc2n1CCO 75972694 168957914 /nfs/dbraw/zinc/95/79/14/168957914.db2.gz NDQVHJHYPWNRAC-UHFFFAOYSA-N 0 0 177.207 0.732 10 0 ACAERN Cc1nc2ccc(NC(N)=O)cn2n1 336162214 168958250 /nfs/dbraw/zinc/95/82/50/168958250.db2.gz FRZBQCNONNNZNY-UHFFFAOYSA-N 0 0 191.194 0.528 10 0 ACAERN Cc1nc2[nH]ccn2c(=O)c1CCO 106094937 168959677 /nfs/dbraw/zinc/95/96/77/168959677.db2.gz HEPPTEKYACGWAT-UHFFFAOYSA-N 0 0 193.206 0.278 10 0 ACAERN Cc1nc2ncncc2[nH]c1=O 32201561 168959821 /nfs/dbraw/zinc/95/98/21/168959821.db2.gz AEPQJFISQRBSCU-UHFFFAOYSA-N 0 0 162.152 0.022 10 0 ACAERN Cc1nc2nc(N)nc(C)c2o1 75545994 168959903 /nfs/dbraw/zinc/95/99/03/168959903.db2.gz FURIJCYKGMPGFA-UHFFFAOYSA-N 0 0 164.168 0.817 10 0 ACAERN Cc1nc2ncn(C)c(N)c-2n1 105584620 168959918 /nfs/dbraw/zinc/95/99/18/168959918.db2.gz LJJMINHMIKMZAZ-UHFFFAOYSA-N 0 0 163.184 0.206 10 0 ACAERN Cc1nc2ccncn2c1C=O 82405133 168960177 /nfs/dbraw/zinc/96/01/77/168960177.db2.gz LEGFGKDYMIJGOL-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN Cc1nc2n(n1)CCCC2 82750333 168960230 /nfs/dbraw/zinc/96/02/30/168960230.db2.gz LCEMMJMHDTWFDK-UHFFFAOYSA-N 0 0 137.186 0.923 10 0 ACAERN Cc1nc2n(c(=O)c1CCO)CCC2 82894313 168960301 /nfs/dbraw/zinc/96/03/01/168960301.db2.gz DQPXQSULCINLIV-UHFFFAOYSA-N 0 0 194.234 0.033 10 0 ACAERN Cc1nc2ncnc(N)c2[nH]c1=O 39114057 168960409 /nfs/dbraw/zinc/96/04/09/168960409.db2.gz CLIDOXHOMUAWKH-UHFFFAOYSA-N 0 0 177.167 0.016 10 0 ACAERN Cc1nc2nc(N)ncc2[nH]1 45787220 168960697 /nfs/dbraw/zinc/96/06/97/168960697.db2.gz ARZNHGBUVMZELC-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN Cc1nc2ncn(C)c2nc1C 1754727 168960765 /nfs/dbraw/zinc/96/07/65/168960765.db2.gz OQLCHGHIPOQFNC-UHFFFAOYSA-N 0 0 162.196 0.980 10 0 ACAERN Cc1nc2cnc(=O)nc-2n(C)c1C 198573231 168961034 /nfs/dbraw/zinc/96/10/34/168961034.db2.gz OREJGGGWWSZPRS-UHFFFAOYSA-N 0 0 190.206 0.292 10 0 ACAERN Cc1nc2c(C)ncnc2[nH]1 39052832 168961049 /nfs/dbraw/zinc/96/10/49/168961049.db2.gz JKQMCULUBNENPF-UHFFFAOYSA-N 0 0 148.169 0.970 10 0 ACAERN Cc1ncc(C(=O)N2CCCN2)s1 306622817 168961193 /nfs/dbraw/zinc/96/11/93/168961193.db2.gz AYXKJXDOMJQDDF-UHFFFAOYSA-N 0 0 197.263 0.802 10 0 ACAERN Cc1nc(=O)c2cc(N)sc2[nH]1 82395943 168962483 /nfs/dbraw/zinc/96/24/83/168962483.db2.gz CGKQGNNWRBKMHC-UHFFFAOYSA-N 0 0 181.220 0.875 10 0 ACAERN Cc1nc2sc(N)cn2c(=O)c1C 41206996 168962504 /nfs/dbraw/zinc/96/25/04/168962504.db2.gz JLBXOJPBWVXBCP-UHFFFAOYSA-N 0 0 195.247 0.955 10 0 ACAERN Cc1ncc(CNC(N)=S)s1 49534445 168964397 /nfs/dbraw/zinc/96/43/97/168964397.db2.gz YWYQNYUFXICECX-UHFFFAOYSA-N 0 0 187.293 0.785 10 0 ACAERN Cc1ncc(N[C@@H]2CCOC2)cn1 76603277 168965408 /nfs/dbraw/zinc/96/54/08/168965408.db2.gz UTCLZZYZHJJVEQ-MRVPVSSYSA-N 0 0 179.223 0.986 10 0 ACAERN Cc1ncc(S(C)(=O)=O)c(C)n1 238485430 168965442 /nfs/dbraw/zinc/96/54/42/168965442.db2.gz IVCIOPOZUHBONM-UHFFFAOYSA-N 0 0 186.236 0.497 10 0 ACAERN Cc1ncc([C@@H]([NH3+])CC(=O)[O-])cn1 82873367 168965536 /nfs/dbraw/zinc/96/55/36/168965536.db2.gz CYKSKZDFHBUUNF-ZETCQYMHSA-N 0 0 181.195 0.260 10 0 ACAERN Cc1ncc([C@@H](C)O)cn1 96102640 168965579 /nfs/dbraw/zinc/96/55/79/168965579.db2.gz SZWHZTOQOWJBIO-RXMQYKEDSA-N 0 0 138.170 0.838 10 0 ACAERN Cc1ncc(CON)s1 76576624 168965670 /nfs/dbraw/zinc/96/56/70/168965670.db2.gz DPSSKHIEXGVVBW-UHFFFAOYSA-N 0 0 144.199 0.842 10 0 ACAERN Cc1ncc([C@@H]2CC(=O)CCN2)cn1 82389604 168966007 /nfs/dbraw/zinc/96/60/07/168966007.db2.gz ZJEHFTGHVXTHIU-JTQLQIEISA-N 0 0 191.234 0.779 10 0 ACAERN Cc1ncc(N)cc1C(=O)NC1CC1 38094793 168966037 /nfs/dbraw/zinc/96/60/37/168966037.db2.gz NTMZOZDMTGSFRH-UHFFFAOYSA-N 0 0 191.234 0.864 10 0 ACAERN Cc1ncc(NN)s1 39136995 168966039 /nfs/dbraw/zinc/96/60/39/168966039.db2.gz ASYSHTDCRDOVOE-UHFFFAOYSA-N 0 0 129.188 0.737 10 0 ACAERN Cc1nc(SCC(N)=O)c[nH]1 39133145 168966871 /nfs/dbraw/zinc/96/68/71/168966871.db2.gz PODYVWSGSIDPQW-UHFFFAOYSA-N 0 0 171.225 0.296 10 0 ACAERN Cc1ncc2c(=O)[nH]ccc2n1 72416337 168967148 /nfs/dbraw/zinc/96/71/48/168967148.db2.gz HRXGMEFAAQKIQU-UHFFFAOYSA-N 0 0 161.164 0.627 10 0 ACAERN Cc1ncc2c(n1)COCC2=O 82404396 168967702 /nfs/dbraw/zinc/96/77/02/168967702.db2.gz GVOXXQFCASUFKG-UHFFFAOYSA-N 0 0 164.164 0.498 10 0 ACAERN Cc1ncc2c(n1)C(=O)NCC2 196570330 168967735 /nfs/dbraw/zinc/96/77/35/168967735.db2.gz XZTCZMGCQTURGJ-UHFFFAOYSA-N 0 0 163.180 0.071 10 0 ACAERN Cc1ncc2c(n1)COC2 18531970 168967965 /nfs/dbraw/zinc/96/79/65/168967965.db2.gz GGERCBXPDBFBKZ-UHFFFAOYSA-N 0 0 136.154 0.815 10 0 ACAERN Cc1ncc2ccc(N)nc2n1 82405309 168968093 /nfs/dbraw/zinc/96/80/93/168968093.db2.gz LZYVJCFZBNYODW-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN Cc1ncc2c(n1)NC(=O)C2 82408694 168968197 /nfs/dbraw/zinc/96/81/97/168968197.db2.gz FRUNDADHVMDNAW-UHFFFAOYSA-N 0 0 149.153 0.280 10 0 ACAERN Cc1ncc2c(n1)CC[C@H](O)C2 43464335 168968225 /nfs/dbraw/zinc/96/82/25/168968225.db2.gz ZHJPHBUIKHSGHL-QMMMGPOBSA-N 0 0 164.208 0.635 10 0 ACAERN Cc1ncc2c(n1)nc(C=O)n2C 82398839 168968306 /nfs/dbraw/zinc/96/83/06/168968306.db2.gz VVCQVLFLKXEXOF-UHFFFAOYSA-N 0 0 176.179 0.484 10 0 ACAERN Cc1ncc2c(n1)CC[C@@H](O)C2 43464337 168968452 /nfs/dbraw/zinc/96/84/52/168968452.db2.gz ZHJPHBUIKHSGHL-MRVPVSSYSA-N 0 0 164.208 0.635 10 0 ACAERN Cc1nccc(-n2cc(N)cn2)n1 54937188 168969018 /nfs/dbraw/zinc/96/90/18/168969018.db2.gz UBSIRPDVESJGPU-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ncc2ncc(C=O)cn12 82405112 168969135 /nfs/dbraw/zinc/96/91/35/168969135.db2.gz MYFFBKYDPMYJJN-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN Cc1nccc(=O)n1C 114534579 168970258 /nfs/dbraw/zinc/97/02/58/168970258.db2.gz AHQSDTAPZOQQBJ-UHFFFAOYSA-N 0 0 124.143 0.089 10 0 ACAERN Cc1nccc(-n2ccc(N)n2)n1 54937197 168970361 /nfs/dbraw/zinc/97/03/61/168970361.db2.gz SMVGUNVWRZFTPO-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nccc(NC(N)=S)n1 201776071 168970848 /nfs/dbraw/zinc/97/08/48/168970848.db2.gz JTXNVYDAUKNOPN-UHFFFAOYSA-N 0 0 168.225 0.441 10 0 ACAERN Cc1nccc(F)n1 39053184 168970919 /nfs/dbraw/zinc/97/09/19/168970919.db2.gz ROESVNDKXUQIHF-UHFFFAOYSA-N 0 0 112.107 0.924 10 0 ACAERN Cc1nccc2nncnc12 26501236 168971740 /nfs/dbraw/zinc/97/17/40/168971740.db2.gz PTOLTJFHLFAGNX-UHFFFAOYSA-N 0 0 146.153 0.728 10 0 ACAERN Cc1nccc[n+]1[O-] 39053550 168972640 /nfs/dbraw/zinc/97/26/40/168972640.db2.gz MYMAJXSTADRYOZ-UHFFFAOYSA-N 0 0 110.116 0.023 10 0 ACAERN Cc1nccn1CC(N)=S 19470577 168973930 /nfs/dbraw/zinc/97/39/30/168973930.db2.gz SIANTBBDGGHTOV-UHFFFAOYSA-N 0 0 155.226 0.478 10 0 ACAERN Cc1nccn1CC[NH2+]CCC(=O)[O-] 49331140 168974960 /nfs/dbraw/zinc/97/49/60/168974960.db2.gz RJOMFIIGVARDPY-UHFFFAOYSA-N 0 0 197.238 0.256 10 0 ACAERN Cc1ncn(CCF)c(=O)c1C 307688813 168975830 /nfs/dbraw/zinc/97/58/30/168975830.db2.gz FYTVVOSVSYDHGY-UHFFFAOYSA-N 0 0 170.187 0.830 10 0 ACAERN Cc1ncn(C[C@@H](C)O)c(=O)c1C 306559782 168976055 /nfs/dbraw/zinc/97/60/55/168976055.db2.gz QKMPHVHTBWBXRR-ZCFIWIBFSA-N 0 0 182.223 0.241 10 0 ACAERN Cc1nccnc1NC=O 44122918 168976186 /nfs/dbraw/zinc/97/61/86/168976186.db2.gz SYFJJENYBPLSPA-UHFFFAOYSA-N 0 0 137.142 0.353 10 0 ACAERN Cc1ncn(C[C@H](C)O)c(=O)c1C 306559781 168976601 /nfs/dbraw/zinc/97/66/01/168976601.db2.gz QKMPHVHTBWBXRR-LURJTMIESA-N 0 0 182.223 0.241 10 0 ACAERN Cc1ncncc1C(=O)N1CC(C)C1 336039235 168978082 /nfs/dbraw/zinc/97/80/82/168978082.db2.gz DTXXZRDANRKMRB-UHFFFAOYSA-N 0 0 191.234 0.877 10 0 ACAERN Cc1ncn2cc(N)cnc12 82408779 168978538 /nfs/dbraw/zinc/97/85/38/168978538.db2.gz ZVVVZQURCTYSDB-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1ncnc2c1ncn2C 14593167 168978572 /nfs/dbraw/zinc/97/85/72/168978572.db2.gz VOPWYDLUZFPJNL-UHFFFAOYSA-N 0 0 148.169 0.672 10 0 ACAERN Cc1ncn2cnnc2c1C 1571366 168978675 /nfs/dbraw/zinc/97/86/75/168978675.db2.gz ALMOPDODCWSXST-UHFFFAOYSA-N 0 0 148.169 0.741 10 0 ACAERN Cc1ncsc1S(N)(=O)=O 34078083 168979838 /nfs/dbraw/zinc/97/98/38/168979838.db2.gz VLGJCCKEZVKVSK-UHFFFAOYSA-N 0 0 178.238 0.099 10 0 ACAERN Cc1nn(C(N)=O)c(C)c1N 240382 168981448 /nfs/dbraw/zinc/98/14/48/168981448.db2.gz NXXUDQSVKCTFJL-UHFFFAOYSA-N 0 0 154.173 0.009 10 0 ACAERN Cc1nn(C)c(C)c1NC[C@@H](C)O 82710918 168981461 /nfs/dbraw/zinc/98/14/61/168981461.db2.gz AFXVDPMXPWNUOX-ZCFIWIBFSA-N 0 0 183.255 0.830 10 0 ACAERN Cc1nn(C)c(-n2cccn2)c1CO 20468279 168981462 /nfs/dbraw/zinc/98/14/62/168981462.db2.gz IWVNIPSOPQBTOI-UHFFFAOYSA-N 0 0 192.222 0.407 10 0 ACAERN Cc1nn(C)c(C)c1N1CCOCC1 82713050 168981651 /nfs/dbraw/zinc/98/16/51/168981651.db2.gz WDTCYEUIIVOMMV-UHFFFAOYSA-N 0 0 195.266 0.874 10 0 ACAERN Cc1nn(-c2cccnn2)c(C)c1N 52831784 168981670 /nfs/dbraw/zinc/98/16/70/168981670.db2.gz UZAZBOJOCLFJGI-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1nn(C)c(C)c1-c1nc(N)n[nH]1 20216101 168981737 /nfs/dbraw/zinc/98/17/37/168981737.db2.gz ULJYUYSOLMKUFK-UHFFFAOYSA-N 0 0 192.226 0.404 10 0 ACAERN Cc1nn(-c2ncccn2)c(N)c1C 45628367 168982003 /nfs/dbraw/zinc/98/20/03/168982003.db2.gz MMFCPVSQNLDVES-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1nn(C)c(C)c1[C@@H](C[NH3+])C(=O)[O-] 96866410 168982211 /nfs/dbraw/zinc/98/22/11/168982211.db2.gz SAURQQUEMXMKMT-SSDOTTSWSA-N 0 0 197.238 0.164 10 0 ACAERN Cc1nn(C)c(C)c1NC=O 8535942 168982245 /nfs/dbraw/zinc/98/22/45/168982245.db2.gz HJTAJAIIIHURPA-UHFFFAOYSA-N 0 0 153.185 0.605 10 0 ACAERN Cc1nn(C)c(C)c1NCCCO 82710981 168982310 /nfs/dbraw/zinc/98/23/10/168982310.db2.gz MQRYCRGWFUVCPL-UHFFFAOYSA-N 0 0 183.255 0.831 10 0 ACAERN Cc1nn(C)c(C)c1C(N)=S 36893203 168982407 /nfs/dbraw/zinc/98/24/07/168982407.db2.gz QFLLLKWIRSSCTH-UHFFFAOYSA-N 0 0 169.253 0.671 10 0 ACAERN Cc1nn(C)c(C(=O)N(C)C)c1N 45929766 168982617 /nfs/dbraw/zinc/98/26/17/168982617.db2.gz QWVGUQDVSYHNOE-UHFFFAOYSA-N 0 0 182.227 0.013 10 0 ACAERN Cc1nn(C)c(C)c1[C@H]([NH3+])CC(=O)[O-] 44215524 168983048 /nfs/dbraw/zinc/98/30/48/168983048.db2.gz YXUTYQNWMRGXAQ-SSDOTTSWSA-N 0 0 197.238 0.511 10 0 ACAERN Cc1nn(C)c(N(C)C)c1CO 20468214 168983376 /nfs/dbraw/zinc/98/33/76/168983376.db2.gz GWDZCBUHXVSBRG-UHFFFAOYSA-N 0 0 169.228 0.287 10 0 ACAERN Cc1[nH]n(C)c(=S)c1N 36749662 168983655 /nfs/dbraw/zinc/98/36/55/168983655.db2.gz JOSLWXWXBXUCAI-UHFFFAOYSA-N 0 0 143.215 0.599 10 0 ACAERN Cc1nn(C)c2cc[nH]c(=O)c12 89220291 168983770 /nfs/dbraw/zinc/98/37/70/168983770.db2.gz SGBSOBOKWHQQJO-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN Cc1nn(C)c2c(N)nn(C)c12 45921327 168983899 /nfs/dbraw/zinc/98/38/99/168983899.db2.gz QHURESSNWXVBQL-UHFFFAOYSA-N 0 0 165.200 0.197 10 0 ACAERN Cc1nn(C)c(C)c1[C@H](C[NH3+])C(=O)[O-] 96866411 168984080 /nfs/dbraw/zinc/98/40/80/168984080.db2.gz SAURQQUEMXMKMT-ZETCQYMHSA-N 0 0 197.238 0.164 10 0 ACAERN Cc1nn(C)c(N2CCCC2)c1N 36748904 168984226 /nfs/dbraw/zinc/98/42/26/168984226.db2.gz POFMDUZQBKFVAF-UHFFFAOYSA-N 0 0 180.255 0.911 10 0 ACAERN Cc1nn(C)c2c1CCC(=O)C2 95757738 168984327 /nfs/dbraw/zinc/98/43/27/168984327.db2.gz MYHFUVLAOBJYTJ-UHFFFAOYSA-N 0 0 164.208 0.786 10 0 ACAERN Cc1nn(C)c(N(C)C2CC2)c1N 36749279 168984404 /nfs/dbraw/zinc/98/44/04/168984404.db2.gz GKTKYOWIJJQMKG-UHFFFAOYSA-N 0 0 180.255 0.909 10 0 ACAERN Cc1nn(C)c(NC[C@H](C)O)c1N 36749379 168984408 /nfs/dbraw/zinc/98/44/08/168984408.db2.gz VWMQLVPTCRHGJM-YFKPBYRVSA-N 0 0 184.243 0.103 10 0 ACAERN Cc1nn(C)c2[nH]c(=O)c(CO)cc12 33419721 168984409 /nfs/dbraw/zinc/98/44/09/168984409.db2.gz GCABHUUVVIFLCS-UHFFFAOYSA-N 0 0 193.206 0.062 10 0 ACAERN Cc1nn(CC(N)=O)c(C)c1C 34925211 168984710 /nfs/dbraw/zinc/98/47/10/168984710.db2.gz IGCCTJMMOSHMKJ-UHFFFAOYSA-N 0 0 167.212 0.294 10 0 ACAERN Cc1nn(C)cc1CN1CC(F)C1 306813098 168985336 /nfs/dbraw/zinc/98/53/36/168985336.db2.gz BIZFGQCVWYKBIA-UHFFFAOYSA-N 0 0 183.230 0.882 10 0 ACAERN Cc1nn(C)cc1/C=C\C(N)=O 44262861 168985470 /nfs/dbraw/zinc/98/54/70/168985470.db2.gz NWKVGJZTKHGGSP-ARJAWSKDSA-N 0 0 165.196 0.227 10 0 ACAERN Cc1nn(C)cc1C(=O)N[C@@H]1C[C@H]1C 334935827 168985677 /nfs/dbraw/zinc/98/56/77/168985677.db2.gz XNFZPXNQGVJAAK-HZGVNTEJSA-N 0 0 193.250 0.867 10 0 ACAERN Cc1nn(C)cc1-c1nn(C)cc1N 2538607 168985987 /nfs/dbraw/zinc/98/59/87/168985987.db2.gz NIHLPZSCUVLACY-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN Cc1nn(C)c2oc(=O)c(N)cc12 82397376 168986163 /nfs/dbraw/zinc/98/61/63/168986163.db2.gz NQAPWXXJSUMIRJ-UHFFFAOYSA-N 0 0 179.179 0.417 10 0 ACAERN Cc1nn2cccnc2c1CO 71470831 168986944 /nfs/dbraw/zinc/98/69/44/168986944.db2.gz JCDNKVGYCKIKJU-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN Cc1nn2c(C=O)cnc2s1 33419151 168986952 /nfs/dbraw/zinc/98/69/52/168986952.db2.gz IDZKXRCVWWTCPY-UHFFFAOYSA-N 0 0 167.193 0.912 10 0 ACAERN Cc1nn2ccn(C)c2c1N 79597568 168987504 /nfs/dbraw/zinc/98/75/04/168987504.db2.gz UNWYGBVODJYGOQ-UHFFFAOYSA-N 0 0 150.185 0.563 10 0 ACAERN Cc1nn(CO)cc1Cl 34545625 168987609 /nfs/dbraw/zinc/98/76/09/168987609.db2.gz PEXMTQCPTOIQMB-UHFFFAOYSA-N 0 0 146.577 0.795 10 0 ACAERN Cc1nn(CC[C@@H](C)O)c(=O)s1 307726903 168987775 /nfs/dbraw/zinc/98/77/75/168987775.db2.gz CQYNYXAOWUCXMD-RXMQYKEDSA-N 0 0 188.252 0.384 10 0 ACAERN Cc1nn2cc(N)nc2s1 82522492 168988438 /nfs/dbraw/zinc/98/84/38/168988438.db2.gz VCILVPGHSWXUCN-UHFFFAOYSA-N 0 0 154.198 0.681 10 0 ACAERN Cc1nnc(-c2cnn(C)c2N)o1 75569144 168988752 /nfs/dbraw/zinc/98/87/52/168988752.db2.gz NZRDMYMZBYWGPK-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cc1nnc(C(C)(C)C)c[n+]1[O-] 169318580 168988883 /nfs/dbraw/zinc/98/88/83/168988883.db2.gz NHDAWJXXHYSQMK-UHFFFAOYSA-N 0 0 167.212 0.716 10 0 ACAERN Cc1nnc(-c2cn(C)nc2N)o1 75569142 168989289 /nfs/dbraw/zinc/98/92/89/168989289.db2.gz NHROAGPIEBEPSR-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cc1nnc(C(=O)C(C)C)n1C 75854677 168989369 /nfs/dbraw/zinc/98/93/69/168989369.db2.gz RMZGIOKDKHHBSR-UHFFFAOYSA-N 0 0 167.212 0.962 10 0 ACAERN Cc1nnc(-n2ncnc2N)s1 72417135 168989534 /nfs/dbraw/zinc/98/95/34/168989534.db2.gz MFPYCUABNYEUCU-UHFFFAOYSA-N 0 0 182.212 0.009 10 0 ACAERN Cc1nnc(C(=O)N[C@@H]2C[C@H]2C)s1 306234051 168989959 /nfs/dbraw/zinc/98/99/59/168989959.db2.gz MYPMINONGQIPMN-INEUFUBQSA-N 0 0 197.263 0.985 10 0 ACAERN Cc1nnc(N)n1C(C)C 54499584 168990942 /nfs/dbraw/zinc/99/09/42/168990942.db2.gz POJCYEZGJXERQU-UHFFFAOYSA-N 0 0 140.190 0.750 10 0 ACAERN Cc1nnc(NC(=O)C2=CCC2)n1C 336459707 168991071 /nfs/dbraw/zinc/99/10/71/168991071.db2.gz ALXSRLUGQCPHAK-UHFFFAOYSA-N 0 0 192.222 0.782 10 0 ACAERN O=C1C[C@H]2OCC[C@H]12 136249903 343978022 /nfs/dbraw/zinc/97/80/22/343978022.db2.gz HTDYKSCFCBEETK-INEUFUBQSA-N 0 0 112.128 0.364 10 0 ACAERN Cc1nnc([C@@H](N)c2ccccn2)o1 19729503 168992929 /nfs/dbraw/zinc/99/29/29/168992929.db2.gz QXBJWGJDCRQAJA-QMMMGPOBSA-N 0 0 190.206 0.821 10 0 ACAERN Cc1nnc([C@H](C)O)n1C 75853080 168993628 /nfs/dbraw/zinc/99/36/28/168993628.db2.gz IVZUEQOPDPCDNZ-BYPYZUCNSA-N 0 0 141.174 0.177 10 0 ACAERN Cc1nnccc1C(=O)N[C@@H]1C[C@H]1C 336325436 168994573 /nfs/dbraw/zinc/99/45/73/168994573.db2.gz HEELORHDWQPZDQ-HZGVNTEJSA-N 0 0 191.234 0.923 10 0 ACAERN Cc1nnc2nccn2c1C 169347842 168994744 /nfs/dbraw/zinc/99/47/44/168994744.db2.gz SKMKKYACYKXPPD-UHFFFAOYSA-N 0 0 148.169 0.741 10 0 ACAERN Cc1nnc([C@H](N)c2ccncc2)o1 19729508 168994910 /nfs/dbraw/zinc/99/49/10/168994910.db2.gz SSNDMLPDRWUTJN-MRVPVSSYSA-N 0 0 190.206 0.821 10 0 ACAERN Cc1nnc2n1N[C@H](C)CS2 36150357 168995064 /nfs/dbraw/zinc/99/50/64/168995064.db2.gz GFYBNYGIESATNY-SCSAIBSYSA-N 0 0 170.241 0.624 10 0 ACAERN Cc1nnc2ncncc2n1 39053410 168995210 /nfs/dbraw/zinc/99/52/10/168995210.db2.gz YITIVVOCLFKKBU-UHFFFAOYSA-N 0 0 147.141 0.123 10 0 ACAERN Cc1nnccc1NC(N)=O 306436111 168995242 /nfs/dbraw/zinc/99/52/42/168995242.db2.gz CBXOYCWKHHPJAS-UHFFFAOYSA-N 0 0 152.157 0.276 10 0 ACAERN Cc1nnnn1-c1ccc(N)cc1F 43474307 168995326 /nfs/dbraw/zinc/99/53/26/168995326.db2.gz QLBUXXMALJSCMA-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Cc1nnnn1-c1ccccc1N 35221573 168995446 /nfs/dbraw/zinc/99/54/46/168995446.db2.gz SKVHQHYMHPKXSV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nnnn1-c1ccc(F)cc1N 36335802 168995491 /nfs/dbraw/zinc/99/54/91/168995491.db2.gz OQRHTCUQUBFVHE-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Cc1nnc([C@H](O)C(C)C)n1C 75853776 168995534 /nfs/dbraw/zinc/99/55/34/168995534.db2.gz XGXPHXJKRLFJQD-SSDOTTSWSA-N 0 0 169.228 0.813 10 0 ACAERN Cc1nnc2n1NCCS2 36153517 168995601 /nfs/dbraw/zinc/99/56/01/168995601.db2.gz NIXRVIGQVQFIQT-UHFFFAOYSA-N 0 0 156.214 0.236 10 0 ACAERN Cc1nnc2c(N)nccn12 17107274 168995770 /nfs/dbraw/zinc/99/57/70/168995770.db2.gz QJKSHWFYNQVJSP-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN Cc1nnc2c(C)nnc-2o1 100264969 168995799 /nfs/dbraw/zinc/99/57/99/168995799.db2.gz PJOXGQJWXTXOID-UHFFFAOYSA-N 0 0 150.141 0.581 10 0 ACAERN Cc1nnnn1-c1ccc(N)c(F)c1 82655738 168995832 /nfs/dbraw/zinc/99/58/32/168995832.db2.gz YIVDNICLLBPZKW-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Cc1nnsc1C(=O)N[C@@H]1C[C@H]1C 306828192 168996560 /nfs/dbraw/zinc/99/65/60/168996560.db2.gz IERZPLFQXYRZBR-INEUFUBQSA-N 0 0 197.263 0.985 10 0 ACAERN Cc1noc(-c2cnn(C)c2N)n1 21504992 168996901 /nfs/dbraw/zinc/99/69/01/168996901.db2.gz MFPYWLMPYIVYEE-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cc1noc(C)c1C(=O)N1CCCN1 306898862 168997230 /nfs/dbraw/zinc/99/72/30/168997230.db2.gz YIGHCJBUYWZYIG-UHFFFAOYSA-N 0 0 195.222 0.642 10 0 ACAERN Cc1noc(CC(N)=S)n1 57353699 168999069 /nfs/dbraw/zinc/99/90/69/168999069.db2.gz ZMFXKGXXHGBDTM-UHFFFAOYSA-N 0 0 157.198 0.207 10 0 ACAERN Cc1noc(C)c1CNC1COC1 76606502 168999719 /nfs/dbraw/zinc/99/97/19/168999719.db2.gz KKIGMDBEPFACAJ-UHFFFAOYSA-N 0 0 182.223 0.780 10 0 ACAERN Cc1noc(CNc2cccnn2)n1 52830937 169000226 /nfs/dbraw/zinc/00/02/26/169000226.db2.gz WYSNCXJAFJFWHX-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1noc(NC(=N)N2CCCC2)n1 38821996 169000409 /nfs/dbraw/zinc/00/04/09/169000409.db2.gz PIINYFHNSMVTLG-UHFFFAOYSA-N 0 0 195.226 0.820 10 0 ACAERN Cc1noc(CNc2cnccn2)n1 38035153 169000413 /nfs/dbraw/zinc/00/04/13/169000413.db2.gz IBFDFSBZHRGJNY-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1noc(CNCC(C)(C)O)n1 38034844 169000420 /nfs/dbraw/zinc/00/04/20/169000420.db2.gz AAEGEKSVNDTNNU-UHFFFAOYSA-N 0 0 185.227 0.239 10 0 ACAERN Cc1noc(C[NH2+]C[C@@H](C)C(=O)[O-])n1 38034618 169000494 /nfs/dbraw/zinc/00/04/94/169000494.db2.gz AYKKDWLADWCPMC-RXMQYKEDSA-N 0 0 199.210 0.188 10 0 ACAERN Cc1noc(CN[C@@H]2CCC[C@H]2O)n1 38034637 169000576 /nfs/dbraw/zinc/00/05/76/169000576.db2.gz SXYXMIZZVMFHGE-HTQZYQBOSA-N 0 0 197.238 0.381 10 0 ACAERN Cc1noc(CNCc2ncc[nH]2)n1 49715611 169000708 /nfs/dbraw/zinc/00/07/08/169000708.db2.gz MMZDPNYQVNBOJD-UHFFFAOYSA-N 0 0 193.210 0.391 10 0 ACAERN Cc1noc(CN[C@H]2CCSC2)n1 38034504 169000771 /nfs/dbraw/zinc/00/07/71/169000771.db2.gz HQVLIAZQOWNLKP-ZETCQYMHSA-N 0 0 199.279 0.973 10 0 ACAERN Cc1noc(NC[C@@H]2CCCO2)n1 57353899 169000777 /nfs/dbraw/zinc/00/07/77/169000777.db2.gz UIRZLLOXBDJWLS-ZETCQYMHSA-N 0 0 183.211 0.969 10 0 ACAERN Cc1noc(CNCC(F)F)n1 38034794 169000826 /nfs/dbraw/zinc/00/08/26/169000826.db2.gz AKZSYQDYPJYCHG-UHFFFAOYSA-N 0 0 177.154 0.733 10 0 ACAERN Cc1noc(CN[C@@H]2CCSC2)n1 38034503 169000982 /nfs/dbraw/zinc/00/09/82/169000982.db2.gz HQVLIAZQOWNLKP-SSDOTTSWSA-N 0 0 199.279 0.973 10 0 ACAERN Cc1noc(CN[C@@H]2CCC[C@@H]2O)n1 38034635 169001053 /nfs/dbraw/zinc/00/10/53/169001053.db2.gz SXYXMIZZVMFHGE-SFYZADRCSA-N 0 0 197.238 0.381 10 0 ACAERN Cc1noc(CNc2ncccn2)n1 38035155 169001086 /nfs/dbraw/zinc/00/10/86/169001086.db2.gz AJSULPHNCBJFSJ-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1noc(CN[C@H]2CCC[C@@H]2O)n1 38034636 169001092 /nfs/dbraw/zinc/00/10/92/169001092.db2.gz SXYXMIZZVMFHGE-YUMQZZPRSA-N 0 0 197.238 0.381 10 0 ACAERN Cc1noc(N)c1N 1688414 169001116 /nfs/dbraw/zinc/00/11/16/169001116.db2.gz SHIVHMANNZELCE-UHFFFAOYSA-N 0 0 113.120 0.147 10 0 ACAERN Cc1noc(NC[C@H]2CCCO2)n1 57353900 169001210 /nfs/dbraw/zinc/00/12/10/169001210.db2.gz UIRZLLOXBDJWLS-SSDOTTSWSA-N 0 0 183.211 0.969 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193.210 0.391 10 0 ACAERN Cc1noc(Cc2ccnn2C)n1 306247611 169001934 /nfs/dbraw/zinc/00/19/34/169001934.db2.gz PNONOYVMWWDZLQ-UHFFFAOYSA-N 0 0 178.195 0.702 10 0 ACAERN Cc1noc(CN[C@H]2CCC[C@H]2O)n1 38034638 169001960 /nfs/dbraw/zinc/00/19/60/169001960.db2.gz SXYXMIZZVMFHGE-JGVFFNPUSA-N 0 0 197.238 0.381 10 0 ACAERN Cc1noc(CNc2ccncn2)n1 40863277 169002038 /nfs/dbraw/zinc/00/20/38/169002038.db2.gz HLAHFSACSVAYLV-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1noc(CNC2CCOCC2)n1 38034146 169002184 /nfs/dbraw/zinc/00/21/84/169002184.db2.gz DSFAFBYQLFDBCG-UHFFFAOYSA-N 0 0 197.238 0.647 10 0 ACAERN O=C1C[C@@H]2OCC[C@@H]12 136249785 343978042 /nfs/dbraw/zinc/97/80/42/343978042.db2.gz HTDYKSCFCBEETK-NJGYIYPDSA-N 0 0 112.128 0.364 10 0 ACAERN Cc1noc2nccc(NN)c12 39113144 169002503 /nfs/dbraw/zinc/00/25/03/169002503.db2.gz KPPADONRXVHHKE-UHFFFAOYSA-N 0 0 164.168 0.817 10 0 ACAERN Cc1noc2ccc(=NN)[nH]c12 45814198 169002530 /nfs/dbraw/zinc/00/25/30/169002530.db2.gz PRTRUFNRBRJFFQ-UHFFFAOYSA-N 0 0 164.168 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169004583 /nfs/dbraw/zinc/00/45/83/169004583.db2.gz RDAJBYMDHAUYAM-UHFFFAOYSA-N 0 0 195.222 0.215 10 0 ACAERN CC1=NOCC1=O 90715856 169004616 /nfs/dbraw/zinc/00/46/16/169004616.db2.gz KUMOAOQYJJANKL-UHFFFAOYSA-N 0 0 99.089 0.689 10 0 ACAERN Cc1nonc1CNC1CC1 26469989 169004646 /nfs/dbraw/zinc/00/46/46/169004646.db2.gz QNBBHGSCPIBCIW-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN Cc1nonc1[C@@H](C)O 39068312 169004907 /nfs/dbraw/zinc/00/49/07/169004907.db2.gz GXPHDIFFQSPPLJ-SCSAIBSYSA-N 0 0 128.131 0.431 10 0 ACAERN Cc1nsc(C)c1[C@@H]([NH3+])C(=O)[O-] 82392274 169005179 /nfs/dbraw/zinc/00/51/79/169005179.db2.gz KFXFBELKRPOUBI-ZCFIWIBFSA-N 0 0 186.236 0.844 10 0 ACAERN Cc1nsc(C)c1[C@H]([NH3+])C(=O)[O-] 82392273 169005582 /nfs/dbraw/zinc/00/55/82/169005582.db2.gz KFXFBELKRPOUBI-LURJTMIESA-N 0 0 186.236 0.844 10 0 ACAERN Cc1nsc(C=O)n1 20443854 169005809 /nfs/dbraw/zinc/00/58/09/169005809.db2.gz KMRAKSZKICEKLT-UHFFFAOYSA-N 0 0 128.156 0.659 10 0 ACAERN Cc1nocc1CN1CCOCC1 336481327 169006002 /nfs/dbraw/zinc/00/60/02/169006002.db2.gz ZSNUUNPAYBJOFX-UHFFFAOYSA-N 0 0 182.223 0.815 10 0 ACAERN Cc1nonc1[C@H](C)O 39068313 169006023 /nfs/dbraw/zinc/00/60/23/169006023.db2.gz GXPHDIFFQSPPLJ-BYPYZUCNSA-N 0 0 128.131 0.431 10 0 ACAERN Cc1oc(C)c(CO)c1CO 196404249 169006427 /nfs/dbraw/zinc/00/64/27/169006427.db2.gz CEJTUJFPPLXBAL-UHFFFAOYSA-N 0 0 156.181 0.881 10 0 ACAERN Cc1nsnc1C=O 38803728 169006931 /nfs/dbraw/zinc/00/69/31/169006931.db2.gz XYQHMNIVMCCVIJ-UHFFFAOYSA-N 0 0 128.156 0.659 10 0 ACAERN Cc1nscc1S(N)(=O)=O 39053979 169007368 /nfs/dbraw/zinc/00/73/68/169007368.db2.gz QMCLVETUIUTYIR-UHFFFAOYSA-N 0 0 178.238 0.099 10 0 ACAERN Cc1nscc1[C@@H]([NH3+])C(=O)[O-] 82867665 169007453 /nfs/dbraw/zinc/00/74/53/169007453.db2.gz KHTDWCRODZIXGB-RXMQYKEDSA-N 0 0 172.209 0.536 10 0 ACAERN Cc1oc(=O)oc1COC=O 39184725 169007696 /nfs/dbraw/zinc/00/76/96/169007696.db2.gz IBKZORCVTJQMQE-UHFFFAOYSA-N 0 0 158.109 0.214 10 0 ACAERN Cc1nsc2nc(N)ncc12 59106776 169007863 /nfs/dbraw/zinc/00/78/63/169007863.db2.gz ARUSBUMYJBIHDV-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN Cc1oc(C=O)cc1N 82411494 169008018 /nfs/dbraw/zinc/00/80/18/169008018.db2.gz YZPJQQCTHMKLHB-UHFFFAOYSA-N 0 0 125.127 0.983 10 0 ACAERN Cc1oc(C)c2c(=O)[nH][nH]c(=O)c12 26506723 169008127 /nfs/dbraw/zinc/00/81/27/169008127.db2.gz XHXQBWXUXUYTRY-UHFFFAOYSA-N 0 0 180.163 0.839 10 0 ACAERN Cc1nsc(S(C)(=O)=O)n1 6072148 169008188 /nfs/dbraw/zinc/00/81/88/169008188.db2.gz VCYNNXYLNYDHMT-UHFFFAOYSA-N 0 0 178.238 0.250 10 0 ACAERN Cc1nscc1[C@H]([NH3+])C(=O)[O-] 82867664 169008396 /nfs/dbraw/zinc/00/83/96/169008396.db2.gz KHTDWCRODZIXGB-YFKPBYRVSA-N 0 0 172.209 0.536 10 0 ACAERN Cc1oc(CC[NH3+])nc1C(=O)[O-] 75845615 169008576 /nfs/dbraw/zinc/00/85/76/169008576.db2.gz PVTOOCKPHBIKNC-UHFFFAOYSA-N 0 0 170.168 0.182 10 0 ACAERN O=C1C[C@@H]2OCC[C@H]12 136249865 343978064 /nfs/dbraw/zinc/97/80/64/343978064.db2.gz HTDYKSCFCBEETK-XINAWCOVSA-N 0 0 112.128 0.364 10 0 ACAERN Cc1oc(N)cc1S(C)(=O)=O 106961820 169008900 /nfs/dbraw/zinc/00/89/00/169008900.db2.gz NOEYJCKJZMHFFE-UHFFFAOYSA-N 0 0 175.209 0.574 10 0 ACAERN Cc1oc([C@H](C)O)nc1C(N)=O 206526216 169009004 /nfs/dbraw/zinc/00/90/04/169009004.db2.gz BVGNXPXVNWBSDA-VKHMYHEASA-N 0 0 170.168 0.135 10 0 ACAERN Cc1occc(=O)c1OC(=O)[C@@H](C)O 6068636 169009293 /nfs/dbraw/zinc/00/92/93/169009293.db2.gz MDIWGYQROJRXEW-RXMQYKEDSA-N 0 0 198.174 0.234 10 0 ACAERN Cc1occ(CO)c1CO 19042246 169009438 /nfs/dbraw/zinc/00/94/38/169009438.db2.gz AYGCXFGTSCAIGR-UHFFFAOYSA-N 0 0 142.154 0.573 10 0 ACAERN Cc1occc(=O)c1OC(=O)[C@H](C)O 6068638 169009558 /nfs/dbraw/zinc/00/95/58/169009558.db2.gz MDIWGYQROJRXEW-YFKPBYRVSA-N 0 0 198.174 0.234 10 0 ACAERN Cc1oc(CO)nc1Cc1c[nH]cn1 104834991 169009656 /nfs/dbraw/zinc/00/96/56/169009656.db2.gz XZJUMVQZXJKMPX-UHFFFAOYSA-N 0 0 193.206 0.789 10 0 ACAERN Cc1occc1-c1nc(N)n[nH]1 19397011 169009958 /nfs/dbraw/zinc/00/99/58/169009958.db2.gz VBEHOHRHQMEXIO-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN Cc1oc([C@@H](C)O)nc1C(N)=O 206526175 169010097 /nfs/dbraw/zinc/01/00/97/169010097.db2.gz BVGNXPXVNWBSDA-GSVOUGTGSA-N 0 0 170.168 0.135 10 0 ACAERN Cc1occc1C(=O)CN 82837354 169010105 /nfs/dbraw/zinc/01/01/05/169010105.db2.gz BLHCOWSQPAARRL-UHFFFAOYSA-N 0 0 139.154 0.729 10 0 ACAERN Cc1occc1C[C@H]([NH3+])C(=O)[O-] 82856096 169010544 /nfs/dbraw/zinc/01/05/44/169010544.db2.gz VRUVQDXQGBPYSW-ZETCQYMHSA-N 0 0 169.180 0.542 10 0 ACAERN Cc1occc1S(N)(=O)=O 1688625 169010695 /nfs/dbraw/zinc/01/06/95/169010695.db2.gz RKKHAYOCOISUDD-UHFFFAOYSA-N 0 0 161.182 0.235 10 0 ACAERN Cc1occc1CN1CC(=O)N(C)C1 334836738 169010908 /nfs/dbraw/zinc/01/09/08/169010908.db2.gz PQTRHYWGEJOOSV-UHFFFAOYSA-N 0 0 194.234 0.820 10 0 ACAERN Cc1ocnc1C(=O)N1CCCO1 306151221 169010933 /nfs/dbraw/zinc/01/09/33/169010933.db2.gz ALZMPQDREVKOCT-UHFFFAOYSA-N 0 0 182.179 0.761 10 0 ACAERN Cc1occc1CN(O)C(N)=O 13762854 169011025 /nfs/dbraw/zinc/01/10/25/169011025.db2.gz ZRYFUVKPRAATQW-UHFFFAOYSA-N 0 0 170.168 0.858 10 0 ACAERN Cc1occc1[C@H]([NH3+])C(=O)[O-] 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FGRANFFEXMSRQM-UHFFFAOYSA-N 0 0 187.615 0.772 10 0 ACAERN Clc1nnc2n1CCNC2 95642351 169028536 /nfs/dbraw/zinc/02/85/36/169028536.db2.gz SLJTXQBGRUBGFM-UHFFFAOYSA-N 0 0 158.592 0.035 10 0 ACAERN Cn1c(=N)c(N)nc2ccccc21 100281884 169028648 /nfs/dbraw/zinc/02/86/48/169028648.db2.gz JSWNDEKNWACPPT-UHFFFAOYSA-N 0 0 174.207 0.635 10 0 ACAERN Cn1c(=O)oc2ccc(CCO)cc21 82588668 169028731 /nfs/dbraw/zinc/02/87/31/169028731.db2.gz BKPZUZSPBUHLHK-UHFFFAOYSA-N 0 0 193.202 0.666 10 0 ACAERN Cn1c(=O)oc2c(F)cccc2c1=O 75882837 169028790 /nfs/dbraw/zinc/02/87/90/169028790.db2.gz DFBGUFMYEBXQAP-UHFFFAOYSA-N 0 0 195.149 0.631 10 0 ACAERN Cn1c(=O)[nH]c2ncn(C)c2c1=S 205385527 169028832 /nfs/dbraw/zinc/02/88/32/169028832.db2.gz GGFMMXBBOGTXGF-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN Cn1c(=O)oc2ccc(F)cc2c1=O 75882838 169028835 /nfs/dbraw/zinc/02/88/35/169028835.db2.gz ZUKQJVXLGPRZQN-UHFFFAOYSA-N 0 0 195.149 0.631 10 0 ACAERN Cn1c(=O)[nH]c2cc(N)c(N)cc21 95922648 169028857 /nfs/dbraw/zinc/02/88/57/169028857.db2.gz MLAGRNYZSQRCPR-UHFFFAOYSA-N 0 0 178.195 0.031 10 0 ACAERN Cn1c(=O)n(O)c2ccccc21 95573075 169028873 /nfs/dbraw/zinc/02/88/73/169028873.db2.gz KDJGHPUGSYIWDZ-UHFFFAOYSA-N 0 0 164.164 0.577 10 0 ACAERN Cn1c(-c2ccccc2O)n[nH]c1=O 75580058 169028890 /nfs/dbraw/zinc/02/88/90/169028890.db2.gz BKZZHYDWBORDAK-UHFFFAOYSA-N 0 0 191.190 0.481 10 0 ACAERN Cn1c(=O)[nH]c2ncc(C=O)cc21 82398490 169028937 /nfs/dbraw/zinc/02/89/37/169028937.db2.gz IDDLAMFFVKJCBY-UHFFFAOYSA-N 0 0 177.163 0.074 10 0 ACAERN Cn1c(=O)c(N)c(N)c2cccnc21 39140193 169028941 /nfs/dbraw/zinc/02/89/41/169028941.db2.gz OTDOQPVURBFKQW-UHFFFAOYSA-N 0 0 190.206 0.098 10 0 ACAERN Cn1c(=O)n(C)c2c(N)cccc21 82869552 169028947 /nfs/dbraw/zinc/02/89/47/169028947.db2.gz AIEWIDKMMVRHDR-UHFFFAOYSA-N 0 0 177.207 0.459 10 0 ACAERN Cn1c(=O)c(N)c(N)c2ccccc21 39140183 169029168 /nfs/dbraw/zinc/02/91/68/169029168.db2.gz QMCXAQBMBLDKQZ-UHFFFAOYSA-N 0 0 189.218 0.703 10 0 ACAERN Cn1c(=O)oc2c(N)cc(F)cc21 41568793 169029187 /nfs/dbraw/zinc/02/91/87/169029187.db2.gz BXVDSVNAEMEHBK-UHFFFAOYSA-N 0 0 182.154 0.853 10 0 ACAERN Cn1c(=O)n(C)c2cc(NN)ccc21 82588563 169029189 /nfs/dbraw/zinc/02/91/89/169029189.db2.gz TZZIJVMRLZUDLQ-UHFFFAOYSA-N 0 0 192.222 0.163 10 0 ACAERN Cn1c(=O)oc(=O)c2ccc(N)cc21 41205806 169029222 /nfs/dbraw/zinc/02/92/22/169029222.db2.gz RCSABSJVPUHPQA-UHFFFAOYSA-N 0 0 192.174 0.074 10 0 ACAERN Cn1c(=O)cc[nH]c1=S 6072217 169029254 /nfs/dbraw/zinc/02/92/54/169029254.db2.gz KMJMDWDBNHZINA-UHFFFAOYSA-N 0 0 142.183 0.443 10 0 ACAERN Cn1c(=O)[nH]c2cc(C=O)cnc21 82398491 169029284 /nfs/dbraw/zinc/02/92/84/169029284.db2.gz ADAWDTJVZRFLJU-UHFFFAOYSA-N 0 0 177.163 0.074 10 0 ACAERN Cn1c(=O)oc2cc(F)ccc2c1=O 75882845 169029321 /nfs/dbraw/zinc/02/93/21/169029321.db2.gz OCPFMAOEGFOKFL-UHFFFAOYSA-N 0 0 195.149 0.631 10 0 ACAERN Cn1c(=O)[nH]c2ccc(O)cc21 45238654 169029323 /nfs/dbraw/zinc/02/93/23/169029323.db2.gz UVBNVAQATFGBPH-UHFFFAOYSA-N 0 0 164.164 0.572 10 0 ACAERN Cn1c(-c2cccs2)n[nH]c1=O 26665483 169029337 /nfs/dbraw/zinc/02/93/37/169029337.db2.gz RGXRZHGPTUWEOH-UHFFFAOYSA-N 0 0 181.220 0.837 10 0 ACAERN Cn1c(=O)oc2ccc(C(N)=O)cc21 82588536 169029656 /nfs/dbraw/zinc/02/96/56/169029656.db2.gz XXVHFHPNZZLNKN-UHFFFAOYSA-N 0 0 192.174 0.230 10 0 ACAERN Cn1c(=O)oc2ccc(CO)cc21 74536462 169029717 /nfs/dbraw/zinc/02/97/17/169029717.db2.gz LFNIOMZPAJJDKS-UHFFFAOYSA-N 0 0 179.175 0.624 10 0 ACAERN Cn1c(=N)n(C)c2ccccc21 137651907 169029727 /nfs/dbraw/zinc/02/97/27/169029727.db2.gz YXNFHGHSCAMOIK-UHFFFAOYSA-N 0 0 161.208 0.996 10 0 ACAERN Cn1c(=O)[nH]cc(C(F)(F)F)c1=O 39368642 169029731 /nfs/dbraw/zinc/02/97/31/169029731.db2.gz QMXBIEPIVWTPSA-UHFFFAOYSA-N 0 0 194.112 0.092 10 0 ACAERN Cn1c(-c2cccnc2)noc1=O 306517683 169029778 /nfs/dbraw/zinc/02/97/78/169029778.db2.gz HVCPQWOASYDXDS-UHFFFAOYSA-N 0 0 177.163 0.435 10 0 ACAERN Cn1c(=O)ccc2cccnc21 39121472 169029805 /nfs/dbraw/zinc/02/98/05/169029805.db2.gz ZANLBSBQPSYIFD-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN Cn1c(=O)oc2cc(CCO)ccc21 82588667 169029822 /nfs/dbraw/zinc/02/98/22/169029822.db2.gz NYNMTCFJVXUJOQ-UHFFFAOYSA-N 0 0 193.202 0.666 10 0 ACAERN Cn1c(=O)oc2cc(N)cnc21 74330584 169029838 /nfs/dbraw/zinc/02/98/38/169029838.db2.gz XYFPSOITVHSSNU-UHFFFAOYSA-N 0 0 165.152 0.109 10 0 ACAERN Cn1c(=O)oc2c(F)cc(N)cc21 62520206 169029848 /nfs/dbraw/zinc/02/98/48/169029848.db2.gz XDBJJPIGHUSKOK-UHFFFAOYSA-N 0 0 182.154 0.853 10 0 ACAERN Cn1c(=O)[nH]c2cc(O)ccc21 75946248 169029850 /nfs/dbraw/zinc/02/98/50/169029850.db2.gz IIZSEADWKWQBGH-UHFFFAOYSA-N 0 0 164.164 0.572 10 0 ACAERN Cn1c(=O)ccc2ncccc21 39121491 169029879 /nfs/dbraw/zinc/02/98/79/169029879.db2.gz VIKUKEKDSWCMPR-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN Cn1c(=NN)sc2cc(O)ccc21 254743136 169029886 /nfs/dbraw/zinc/02/98/86/169029886.db2.gz OHHOZXUDUWERHN-UHFFFAOYSA-N 0 0 195.247 0.720 10 0 ACAERN Cn1c(-c2ccncc2)n[nH]c1=O 26670105 169029908 /nfs/dbraw/zinc/02/99/08/169029908.db2.gz KTBUBABVOMZUEU-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1c(=O)n(C)c2c(C=O)cccc21 76634063 169029936 /nfs/dbraw/zinc/02/99/36/169029936.db2.gz OXLOFSOJDORIKR-UHFFFAOYSA-N 0 0 190.202 0.690 10 0 ACAERN Cn1c(=O)n(C)c2ncc(C=O)cc21 82389736 169029944 /nfs/dbraw/zinc/02/99/44/169029944.db2.gz VRXZXTRFDJMNIT-UHFFFAOYSA-N 0 0 191.190 0.085 10 0 ACAERN Cn1c(C=CC(F)(F)F)n[nH]c1=O 95092915 169029983 /nfs/dbraw/zinc/02/99/83/169029983.db2.gz BFQMIUOFTOKBGC-NSCUHMNNSA-N 0 0 193.128 0.684 10 0 ACAERN Cn1c(=O)n(C)c2cnccc21 1294500 169029986 /nfs/dbraw/zinc/02/99/86/169029986.db2.gz GBBXENUXHMPHDL-UHFFFAOYSA-N 0 0 163.180 0.272 10 0 ACAERN Cn1c(=O)[nH]c2cc3n[nH]nc3cc21 2428 169030064 /nfs/dbraw/zinc/03/00/64/169030064.db2.gz KBCBZIONPGKAPP-UHFFFAOYSA-N 0 0 189.178 0.138 10 0 ACAERN Cn1c(=N)oc2ccc(N)cc21 100232420 169030114 /nfs/dbraw/zinc/03/01/14/169030114.db2.gz KBZWXHNZDRHUPA-UHFFFAOYSA-N 0 0 163.180 0.833 10 0 ACAERN Cn1c(=O)oc2cc(C=O)cnc21 82398018 169030118 /nfs/dbraw/zinc/03/01/18/169030118.db2.gz KVBRBIFRROVBBL-UHFFFAOYSA-N 0 0 178.147 0.339 10 0 ACAERN Cn1c(=O)oc2cc(C(N)=O)ccc21 82588535 169030153 /nfs/dbraw/zinc/03/01/53/169030153.db2.gz LNZTUYLXBDPWQA-UHFFFAOYSA-N 0 0 192.174 0.230 10 0 ACAERN Cn1c(=O)ncc2ccccc21 39081398 169030234 /nfs/dbraw/zinc/03/02/34/169030234.db2.gz WNTYZOYZMPPLTD-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN Cn1c(=O)oc2cccc(F)c2c1=O 75882844 169030523 /nfs/dbraw/zinc/03/05/23/169030523.db2.gz SALGFOVOFVKEEY-UHFFFAOYSA-N 0 0 195.149 0.631 10 0 ACAERN Cn1c(C=O)cc2c(=O)[nH]ccc21 75566143 169030526 /nfs/dbraw/zinc/03/05/26/169030526.db2.gz UQXNOODSKNTULH-UHFFFAOYSA-N 0 0 176.175 0.679 10 0 ACAERN Cn1c(C(N)=S)nc2c1CCCC2 75851894 169030589 /nfs/dbraw/zinc/03/05/89/169030589.db2.gz SCPKQUOWSOMDQP-UHFFFAOYSA-N 0 0 195.291 0.933 10 0 ACAERN Cn1c(CC(=O)[O-])[nH+]c2c1NCCC2 106489993 169030601 /nfs/dbraw/zinc/03/06/01/169030601.db2.gz YUIMNISSMCCJTE-UHFFFAOYSA-N 0 0 195.222 0.405 10 0 ACAERN Cn1c(C=O)nc2ncncc21 82404906 169030617 /nfs/dbraw/zinc/03/06/17/169030617.db2.gz KXOSSWHFIMAHNW-UHFFFAOYSA-N 0 0 162.152 0.176 10 0 ACAERN Cn1c(C(=N)NO)nc2cccnc21 75848219 169030650 /nfs/dbraw/zinc/03/06/50/169030650.db2.gz KELFPFZWOFPZHN-UHFFFAOYSA-N 0 0 191.194 0.272 10 0 ACAERN Cn1c(=O)oc2ncccc21 82408528 169030787 /nfs/dbraw/zinc/03/07/87/169030787.db2.gz MUVUCPQXJSHJMO-UHFFFAOYSA-N 0 0 150.137 0.527 10 0 ACAERN Cn1c(=O)oc2ncc(N)cc21 74330576 169030811 /nfs/dbraw/zinc/03/08/11/169030811.db2.gz ORUKPQRRBMDESR-UHFFFAOYSA-N 0 0 165.152 0.109 10 0 ACAERN Cn1c(C=O)nnc1-c1ccccn1 75844247 169030841 /nfs/dbraw/zinc/03/08/41/169030841.db2.gz BJEFYNJXGRCYBJ-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cn1c(=O)oc2cccc(C=O)c21 82398558 169030892 /nfs/dbraw/zinc/03/08/92/169030892.db2.gz JZSYDHUJHZNHFI-UHFFFAOYSA-N 0 0 177.159 0.944 10 0 ACAERN Cn1c(C(N)=S)nc2ncccc21 33487951 169030927 /nfs/dbraw/zinc/03/09/27/169030927.db2.gz HESBQVRPWDSDDD-UHFFFAOYSA-N 0 0 192.247 0.603 10 0 ACAERN Cn1c(C=O)nc2c(Cl)ncnc21 40449090 169031000 /nfs/dbraw/zinc/03/10/00/169031000.db2.gz FEOKOHUVLFZAOY-UHFFFAOYSA-N 0 0 196.597 0.829 10 0 ACAERN Cn1c(C(N)=O)nc2cnccc21 196403615 169031084 /nfs/dbraw/zinc/03/10/84/169031084.db2.gz UNLIPHAJIHZERP-UHFFFAOYSA-N 0 0 176.179 0.067 10 0 ACAERN Cn1c(C=O)nnc1-c1cccnc1 75844246 169031103 /nfs/dbraw/zinc/03/11/03/169031103.db2.gz IERKOCOPKAZAGQ-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cn1c(C(=N)NO)nc2ncccc21 39168841 169031169 /nfs/dbraw/zinc/03/11/69/169031169.db2.gz OHRXVKBUPHRZPW-UHFFFAOYSA-N 0 0 191.194 0.272 10 0 ACAERN Cn1c(=S)c2nc[nH]c2n(C)c1=O 137672940 169031194 /nfs/dbraw/zinc/03/11/94/169031194.db2.gz FDDCBLYAEALGPZ-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN Cn1c(C(N)=O)nc2ccncc21 196403627 169031232 /nfs/dbraw/zinc/03/12/32/169031232.db2.gz UTXYIZFRRJQLIP-UHFFFAOYSA-N 0 0 176.179 0.067 10 0 ACAERN Cn1c(C=O)nc2cnccc21 32915212 169031275 /nfs/dbraw/zinc/03/12/75/169031275.db2.gz WQQQKOUIYMCYMQ-UHFFFAOYSA-N 0 0 161.164 0.781 10 0 ACAERN Cn1c(C=O)ccc1CO 14491622 169031303 /nfs/dbraw/zinc/03/13/03/169031303.db2.gz NCAZZSQBALIIQM-UHFFFAOYSA-N 0 0 139.154 0.330 10 0 ACAERN Cn1c(=S)cc[nH]c1=O 39260115 169031305 /nfs/dbraw/zinc/03/13/05/169031305.db2.gz ZVJOMXDMTALOHW-UHFFFAOYSA-N 0 0 142.183 0.443 10 0 ACAERN Cn1c(C(=O)[O-])cc2c1C[NH2+]C2 82403187 169031409 /nfs/dbraw/zinc/03/14/09/169031409.db2.gz UGLVZGBTOPMTKF-UHFFFAOYSA-N 0 0 166.180 0.327 10 0 ACAERN Cn1c(C(C)(C)C)c(N)c(=O)n1C 36947746 169031453 /nfs/dbraw/zinc/03/14/53/169031453.db2.gz VWHHONQLSLKUML-UHFFFAOYSA-N 0 0 183.255 0.604 10 0 ACAERN Cn1c(C(=O)[O-])cn2cc[nH+]c12 82851212 169031508 /nfs/dbraw/zinc/03/15/08/169031508.db2.gz QMFHFXFOGCEPJB-UHFFFAOYSA-N 0 0 165.152 0.371 10 0 ACAERN Cn1c(=S)[nH]c(=O)c2nccnc21 205462195 169031560 /nfs/dbraw/zinc/03/15/60/169031560.db2.gz FPTZEELZZVFVBG-UHFFFAOYSA-N 0 0 194.219 0.386 10 0 ACAERN Cn1c(C(N)=S)nc2cccnc21 75851891 169031573 /nfs/dbraw/zinc/03/15/73/169031573.db2.gz WGDJCMWORSAIQJ-UHFFFAOYSA-N 0 0 192.247 0.603 10 0 ACAERN Cn1c(C(N)=O)nc2ccccc21 12555477 169031663 /nfs/dbraw/zinc/03/16/63/169031663.db2.gz FPVBBVKUKKJRSV-UHFFFAOYSA-N 0 0 175.191 0.672 10 0 ACAERN Cn1c(=O)oc2ccc(O)cc21 107120430 169031736 /nfs/dbraw/zinc/03/17/36/169031736.db2.gz JRWRGOLHLLFMQF-UHFFFAOYSA-N 0 0 165.148 0.837 10 0 ACAERN Cn1c(=S)nc(N)c2nc[nH]c21 207077453 169031777 /nfs/dbraw/zinc/03/17/77/169031777.db2.gz BLPKSLLMWINOJH-UHFFFAOYSA-N 0 0 181.224 0.608 10 0 ACAERN Cn1c(C=O)cc2cncnc21 82405129 169031833 /nfs/dbraw/zinc/03/18/33/169031833.db2.gz CYPGIPXFCWABAR-UHFFFAOYSA-N 0 0 161.164 0.781 10 0 ACAERN Cn1c(CO)nc2cccnc21 39184783 169032222 /nfs/dbraw/zinc/03/22/22/169032222.db2.gz RVIGFNZUEVPSER-UHFFFAOYSA-N 0 0 163.180 0.461 10 0 ACAERN Cn1c(N)nc(=O)c2ccccc21 75565262 169032331 /nfs/dbraw/zinc/03/23/31/169032331.db2.gz JSGNPOQOBHVVRT-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN Cn1c(F)ccc1C=O 39077574 169032408 /nfs/dbraw/zinc/03/24/08/169032408.db2.gz ZBRFMFAYPFARDE-UHFFFAOYSA-N 0 0 127.118 0.977 10 0 ACAERN Cn1c(CNC=O)nc2ccccc21 35145287 169032477 /nfs/dbraw/zinc/03/24/77/169032477.db2.gz XDZCXJSDCRJONC-UHFFFAOYSA-N 0 0 189.218 0.819 10 0 ACAERN Cn1c(Cl)ccnc1=O 95709712 169032496 /nfs/dbraw/zinc/03/24/96/169032496.db2.gz PIQLTKJEMSMCRM-UHFFFAOYSA-N 0 0 144.561 0.434 10 0 ACAERN Cn1c(CON)nc2ccccc21 95850858 169032647 /nfs/dbraw/zinc/03/26/47/169032647.db2.gz FWOFPXVVUMLSCV-UHFFFAOYSA-N 0 0 177.207 0.964 10 0 ACAERN Cn1c(N)cc(=O)n1-c1ccccc1 34599558 169032754 /nfs/dbraw/zinc/03/27/54/169032754.db2.gz SPVOZRNPGZFLQT-UHFFFAOYSA-N 0 0 189.218 0.758 10 0 ACAERN Cn1c(CNN)nc2ccccc21 83251897 169032856 /nfs/dbraw/zinc/03/28/56/169032856.db2.gz HOYATOATRIWBBF-UHFFFAOYSA-N 0 0 176.223 0.537 10 0 ACAERN Cn1c(N)nc(=S)n1C 104571013 169032873 /nfs/dbraw/zinc/03/28/73/169032873.db2.gz JZUFHWXKQLGDCW-UHFFFAOYSA-N 0 0 144.203 0.070 10 0 ACAERN Cn1c(N)[nH+]c2c1CC[C@@H](C(=O)[O-])C2 76126966 169032880 /nfs/dbraw/zinc/03/28/80/169032880.db2.gz KVCHTILGVCSWHF-RXMQYKEDSA-N 0 0 195.222 0.192 10 0 ACAERN Cn1c(CCO)nc2c1CCCC2 75864340 169033051 /nfs/dbraw/zinc/03/30/51/169033051.db2.gz PEJPDHQUNFBDEB-UHFFFAOYSA-N 0 0 180.251 0.834 10 0 ACAERN Cn1c(N)cc(N)nc1=S 34599087 169033095 /nfs/dbraw/zinc/03/30/95/169033095.db2.gz NJMBSOZNBFHHFN-UHFFFAOYSA-N 0 0 156.214 0.314 10 0 ACAERN Cn1c(N)nc(N)cc1=S 39124507 169033140 /nfs/dbraw/zinc/03/31/40/169033140.db2.gz FLRVDFRFIXXWLN-UHFFFAOYSA-N 0 0 156.214 0.314 10 0 ACAERN Cn1c(CO)nnc1SC1CCC1 307148962 169033219 /nfs/dbraw/zinc/03/32/19/169033219.db2.gz QXPJVLYJZMCLEF-UHFFFAOYSA-N 0 0 199.279 0.952 10 0 ACAERN Cn1c(CO)nc2cnccc21 78885450 169033259 /nfs/dbraw/zinc/03/32/59/169033259.db2.gz JKEBRPUMFBGURJ-UHFFFAOYSA-N 0 0 163.180 0.461 10 0 ACAERN Cn1c(N)[nH+]c2c1CC[C@H](C(=O)[O-])C2 76126968 169033271 /nfs/dbraw/zinc/03/32/71/169033271.db2.gz KVCHTILGVCSWHF-YFKPBYRVSA-N 0 0 195.222 0.192 10 0 ACAERN Cn1c(N)cc(=S)n(C)c1=O 39124621 169033281 /nfs/dbraw/zinc/03/32/81/169033281.db2.gz KIWONVUFMBLXSV-UHFFFAOYSA-N 0 0 171.225 0.035 10 0 ACAERN Cn1c(N)cccc1=N 104653431 169033361 /nfs/dbraw/zinc/03/33/61/169033361.db2.gz ZDESJBRGHYINNN-UHFFFAOYSA-N 0 0 123.159 0.087 10 0 ACAERN Cn1c(N)c2c(nc1=O)OC(C)(C)C2 75597915 169033471 /nfs/dbraw/zinc/03/34/71/169033471.db2.gz DLOSITFBEYTZJF-UHFFFAOYSA-N 0 0 195.222 0.076 10 0 ACAERN Cn1c(N)nc2cc(C(N)=O)ccc21 75843685 169033610 /nfs/dbraw/zinc/03/36/10/169033610.db2.gz DNCBLGFIQCCWNY-UHFFFAOYSA-N 0 0 190.206 0.254 10 0 ACAERN Cn1c(N)c[nH]c1=S 39235085 169033685 /nfs/dbraw/zinc/03/36/85/169033685.db2.gz YOOVCCBWXLQBTN-UHFFFAOYSA-N 0 0 129.188 0.665 10 0 ACAERN Cn1c(Cl)c(C=O)sc1=O 11804310 169033724 /nfs/dbraw/zinc/03/37/24/169033724.db2.gz UZEXESAVNCYSNF-UHFFFAOYSA-N 0 0 177.612 0.913 10 0 ACAERN Cn1c(CO)nc2c1NCCC2 106492218 169033786 /nfs/dbraw/zinc/03/37/86/169033786.db2.gz YBXGZKHTHYYLLF-UHFFFAOYSA-N 0 0 167.212 0.271 10 0 ACAERN Cn1c(CO)ccc1CO 37624283 169033925 /nfs/dbraw/zinc/03/39/25/169033925.db2.gz RGDGIMCTEHQBIH-UHFFFAOYSA-N 0 0 141.170 0.010 10 0 ACAERN Cn1c(N)c(N=O)c(=O)[nH]c1=S 35575555 169033955 /nfs/dbraw/zinc/03/39/55/169033955.db2.gz QBOTYTLPZKTARF-UHFFFAOYSA-N 0 0 186.196 0.835 10 0 ACAERN Cn1c(N)c2c(nc1=O)SCC2 75576276 169034018 /nfs/dbraw/zinc/03/40/18/169034018.db2.gz GECTWSFSOHFWKJ-UHFFFAOYSA-N 0 0 183.236 0.011 10 0 ACAERN Cn1c(NN)nc(=O)c2ccccc21 5331187 169034160 /nfs/dbraw/zinc/03/41/60/169034160.db2.gz ZMGUNWWIMMTKSL-UHFFFAOYSA-N 0 0 190.206 0.219 10 0 ACAERN Cn1c(=S)cn[nH]c1=S 39124564 169034245 /nfs/dbraw/zinc/03/42/45/169034245.db2.gz XRECKQPYUGJKPY-UHFFFAOYSA-N 0 0 159.239 0.833 10 0 ACAERN Cn1c(NN)nnc1-c1ccncc1 28532000 169034317 /nfs/dbraw/zinc/03/43/17/169034317.db2.gz DSATTZAIJGBJMK-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1c[n+]([O-])c2ccccc21 406367 169034324 /nfs/dbraw/zinc/03/43/24/169034324.db2.gz JWRHLNULSQKDQG-UHFFFAOYSA-N 0 0 148.165 0.812 10 0 ACAERN Cn1c(NN)nnc1-c1ccco1 28531993 169034326 /nfs/dbraw/zinc/03/43/26/169034326.db2.gz HLKSCIMFAYIWRW-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cn1cc(-c2ccc(NN)[nH+]n2)cn1 50194245 169034353 /nfs/dbraw/zinc/03/43/53/169034353.db2.gz MTPVKCALSWHVLT-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1c(N)nnc1-c1ccncc1 28531868 169034360 /nfs/dbraw/zinc/03/43/60/169034360.db2.gz JVEHTPLJWBUZQH-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1c2ccccc2n2c(N)nnc12 33373803 169034425 /nfs/dbraw/zinc/03/44/25/169034425.db2.gz GTCGPEFBTHLDCO-UHFFFAOYSA-N 0 0 187.206 0.803 10 0 ACAERN Cn1c(=NN)[nH]c2cccc(F)c21 75948921 169034476 /nfs/dbraw/zinc/03/44/76/169034476.db2.gz SOQQMDSSWVIQLZ-UHFFFAOYSA-N 0 0 180.186 0.998 10 0 ACAERN Cn1c(N)nnc1-c1cccnc1 28531866 169034567 /nfs/dbraw/zinc/03/45/67/169034567.db2.gz LWQRICOGGLBQCD-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CN1C(=S)N=NC1C[C@@H]1CCCO1 73739710 169034691 /nfs/dbraw/zinc/03/46/91/169034691.db2.gz XCHGHKFDOLCUSQ-LURJTMIESA-N 0 0 199.279 0.825 10 0 ACAERN Cn1c(N)nnc1Cc1ccccc1 28531899 169034695 /nfs/dbraw/zinc/03/46/95/169034695.db2.gz NRLNRHNJHVQPSD-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN CN1C(=N)SCC1=O 100181804 169034699 /nfs/dbraw/zinc/03/46/99/169034699.db2.gz CUVZUJMBPJCNAW-UHFFFAOYSA-N 0 0 130.172 0.272 10 0 ACAERN Cn1c(=NN)[nH]c2cc(F)ccc21 75948926 169034708 /nfs/dbraw/zinc/03/47/08/169034708.db2.gz DIYQBXFUJNRIMN-UHFFFAOYSA-N 0 0 180.186 0.998 10 0 ACAERN Cn1c(N)nnc1C(C)(C)C 28531860 169034712 /nfs/dbraw/zinc/03/47/12/169034712.db2.gz BIYKBAGMUOKFMP-UHFFFAOYSA-N 0 0 154.217 0.695 10 0 ACAERN Cn1cc(-c2ccc(CO)cn2)cn1 118725017 169034749 /nfs/dbraw/zinc/03/47/49/169034749.db2.gz ADGZYVUKTSAWGC-UHFFFAOYSA-N 0 0 189.218 0.974 10 0 ACAERN Cn1c(N)nnc1-c1ccco1 28531862 169034772 /nfs/dbraw/zinc/03/47/72/169034772.db2.gz AHEFYAYEOVWTFW-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN Cn1c(=S)nc2[nH]ccnc-2c1=O 34588195 169034848 /nfs/dbraw/zinc/03/48/48/169034848.db2.gz ZWOBIJAPXQMPRI-UHFFFAOYSA-N 0 0 194.219 0.012 10 0 ACAERN Cn1c2c([nH]c1=O)CCCC2 76094926 169034905 /nfs/dbraw/zinc/03/49/05/169034905.db2.gz BSMDMYJWNXEGQD-UHFFFAOYSA-N 0 0 152.197 0.592 10 0 ACAERN Cn1c(O)cccc1=O 5424319 169034931 /nfs/dbraw/zinc/03/49/31/169034931.db2.gz CVAZDCDOEJRQCX-UHFFFAOYSA-N 0 0 125.127 0.091 10 0 ACAERN Cn1c(N)nnc1SC(F)F 42583853 169034945 /nfs/dbraw/zinc/03/49/45/169034945.db2.gz RNIGTWQLLFFYQB-UHFFFAOYSA-N 0 0 180.183 0.712 10 0 ACAERN Cn1c(N)nc2ccccc2c1=O 2340368 169034970 /nfs/dbraw/zinc/03/49/70/169034970.db2.gz HDGGIVSPFARNQE-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN Cn1c(NN)nnc1C(C)(C)C 28531992 169034974 /nfs/dbraw/zinc/03/49/74/169034974.db2.gz XNZLBBQZLHWQMN-UHFFFAOYSA-N 0 0 169.232 0.398 10 0 ACAERN Cn1c(NN)nnc1-c1ccccn1 28531997 169035051 /nfs/dbraw/zinc/03/50/51/169035051.db2.gz FBUVPCZZPRVNSY-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1c2c(c(N)cc1=O)CCCC2 82397822 169035089 /nfs/dbraw/zinc/03/50/89/169035089.db2.gz RUWBYSOLVTWZEC-UHFFFAOYSA-N 0 0 178.235 0.846 10 0 ACAERN CN1C(=S)N=NC1C[C@H]1CCCO1 73739715 169035131 /nfs/dbraw/zinc/03/51/31/169035131.db2.gz XCHGHKFDOLCUSQ-ZCFIWIBFSA-N 0 0 199.279 0.825 10 0 ACAERN Cn1c(N)nnc1-c1ccccn1 28531865 169035245 /nfs/dbraw/zinc/03/52/45/169035245.db2.gz UIGGGUOFWTVBJI-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1c(=S)nc2[nH]cccc-2c1=O 34329886 169035280 /nfs/dbraw/zinc/03/52/80/169035280.db2.gz PLAUINUXBQMIEW-UHFFFAOYSA-N 0 0 193.231 0.617 10 0 ACAERN Cn1c(=NN)[nH]c2cc(N)ccc21 75948913 169035289 /nfs/dbraw/zinc/03/52/89/169035289.db2.gz IAIHCLPYBXTYFJ-UHFFFAOYSA-N 0 0 177.211 0.441 10 0 ACAERN Cn1c(NN)nnc1-c1cccs1 28531995 169035390 /nfs/dbraw/zinc/03/53/90/169035390.db2.gz DUHMHKVJPNESCL-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cn1c(=NN)[nH]c2cccnc21 75948897 169035414 /nfs/dbraw/zinc/03/54/14/169035414.db2.gz LJEQFVDLKIBREC-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN Cn1c(N)nnc1-c1ccc(O)cc1 106354728 169035421 /nfs/dbraw/zinc/03/54/21/169035421.db2.gz BMALVPDASPDTGM-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN Cn1c2c([nH]c1=O)CCCN2 76131522 169035447 /nfs/dbraw/zinc/03/54/47/169035447.db2.gz CQHQMKXPUGMEIT-UHFFFAOYSA-N 0 0 153.185 0.484 10 0 ACAERN Cn1c(=S)[nH]c2cncnc21 1512928 169035451 /nfs/dbraw/zinc/03/54/51/169035451.db2.gz LOCQWLOWPUZSDX-UHFFFAOYSA-N 0 0 166.209 0.652 10 0 ACAERN Cn1cc(-c2cccnc2C[NH3+])cn1 41655785 169035540 /nfs/dbraw/zinc/03/55/40/169035540.db2.gz WTSOQPARZDNHRA-UHFFFAOYSA-N 0 0 188.234 0.941 10 0 ACAERN Cn1c(N)nnc1CCc1ccco1 28531937 169035549 /nfs/dbraw/zinc/03/55/49/169035549.db2.gz ZPZJZFCESGHSKJ-UHFFFAOYSA-N 0 0 192.222 0.776 10 0 ACAERN Cn1c2ccc(N)cc2n2cnnc12 82823217 169035594 /nfs/dbraw/zinc/03/55/94/169035594.db2.gz SKLKYSHNGUPZTA-UHFFFAOYSA-N 0 0 187.206 0.803 10 0 ACAERN Cn1c(=NN)[nH]c2cc(O)ccc21 75948902 169035626 /nfs/dbraw/zinc/03/56/26/169035626.db2.gz CBZVQDFOJNOSRD-UHFFFAOYSA-N 0 0 178.195 0.565 10 0 ACAERN Cn1c(NN)nnc1-c1cccnc1 28531999 169035642 /nfs/dbraw/zinc/03/56/42/169035642.db2.gz SAVJLDMOPRGGRY-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1cc(C(=O)c2ccncn2)cn1 69639019 169035895 /nfs/dbraw/zinc/03/58/95/169035895.db2.gz CJIGNEQDHKAEOK-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1cc(-c2ncn(C)c2N)cn1 104846718 169035957 /nfs/dbraw/zinc/03/59/57/169035957.db2.gz YYZJHHVAMOJZCA-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN Cn1cc(C(N)=S)ccc1=N 39082419 169036049 /nfs/dbraw/zinc/03/60/49/169036049.db2.gz CNIYCJLZUXLQRN-UHFFFAOYSA-N 0 0 167.237 0.139 10 0 ACAERN Cn1cc(C(F)(F)F)c(CO)n1 146704698 169036112 /nfs/dbraw/zinc/03/61/12/169036112.db2.gz YOOQCLLGWKFPOU-UHFFFAOYSA-N 0 0 180.129 0.931 10 0 ACAERN Cn1cc(C(=O)N[C@H]2CC23CC3)cn1 335114181 169036196 /nfs/dbraw/zinc/03/61/96/169036196.db2.gz LXGLBCBPQMMXPK-QMMMGPOBSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1cc(C(=O)n2ccnc2)cn1 73711238 169036374 /nfs/dbraw/zinc/03/63/74/169036374.db2.gz KGDYBHMTMLYNSG-UHFFFAOYSA-N 0 0 176.179 0.305 10 0 ACAERN Cn1cc(C(=O)c2cnccn2)cn1 43462074 169036385 /nfs/dbraw/zinc/03/63/85/169036385.db2.gz GHJJSOXBNIICFF-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1cc(C2N=NC(=S)O2)cn1 34964354 169036389 /nfs/dbraw/zinc/03/63/89/169036389.db2.gz OIRUGRUCRYOGCP-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN Cn1cc(/C=C\[N+](=O)[O-])cn1 97620308 169036392 /nfs/dbraw/zinc/03/63/92/169036392.db2.gz QVIOAKYACIEATD-IHWYPQMZSA-N 0 0 153.141 0.668 10 0 ACAERN Cn1cc(C(=O)N[C@@H]2CC23CC3)cn1 335114177 169036434 /nfs/dbraw/zinc/03/64/34/169036434.db2.gz LXGLBCBPQMMXPK-MRVPVSSYSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1cc(-c2ccncn2)cn1 1504542 169036473 /nfs/dbraw/zinc/03/64/73/169036473.db2.gz CEMZXYAMNUZOMD-UHFFFAOYSA-N 0 0 160.180 0.877 10 0 ACAERN CN1C(=S)N=NC1c1cnn(C)c1 6319668 169036536 /nfs/dbraw/zinc/03/65/36/169036536.db2.gz CFENLMFXMOMTKO-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN Cn1cc(-c2cnccn2)cn1 1504399 169036539 /nfs/dbraw/zinc/03/65/39/169036539.db2.gz YDQQZEFPMVFBBX-UHFFFAOYSA-N 0 0 160.180 0.877 10 0 ACAERN Cn1cc(C(=O)[C@@H]2CCCO2)cn1 36944403 169036565 /nfs/dbraw/zinc/03/65/65/169036565.db2.gz RWGNYZJDENSFGW-QMMMGPOBSA-N 0 0 180.207 0.782 10 0 ACAERN Cn1cc(C(N)=O)c2cc(N)cnc21 95937230 169036673 /nfs/dbraw/zinc/03/66/73/169036673.db2.gz OXOCYBUTNDGUFI-UHFFFAOYSA-N 0 0 190.206 0.254 10 0 ACAERN Cn1cc(N2CN=NC2=S)cn1 35738104 169036793 /nfs/dbraw/zinc/03/67/93/169036793.db2.gz DNOXMUWLYYKFNX-UHFFFAOYSA-N 0 0 181.224 0.290 10 0 ACAERN Cn1cc(C(N)=O)c(C(C)(C)C)n1 307191131 169036982 /nfs/dbraw/zinc/03/69/82/169036982.db2.gz ALLOZZYJAMYMOJ-UHFFFAOYSA-N 0 0 181.239 0.817 10 0 ACAERN Cn1cc(C(=O)[O-])c2c1C[NH2+]C2 76595403 169037240 /nfs/dbraw/zinc/03/72/40/169037240.db2.gz NOXMGOVEJUXCKM-UHFFFAOYSA-N 0 0 166.180 0.327 10 0 ACAERN Cn1cc(-c2csc(=O)[nH]2)cn1 44496763 169037271 /nfs/dbraw/zinc/03/72/71/169037271.db2.gz CZOODEKCWQXOIV-UHFFFAOYSA-N 0 0 181.220 0.837 10 0 ACAERN Cn1cc(C(=O)N[C@@H]2CC2(C)C)nn1 334410252 169037304 /nfs/dbraw/zinc/03/73/04/169037304.db2.gz KHPHSRMVNUNCRF-SSDOTTSWSA-N 0 0 194.238 0.343 10 0 ACAERN Cn1cc(-c2cc[nH]c(=NN)n2)cn1 2538071 169037384 /nfs/dbraw/zinc/03/73/84/169037384.db2.gz UQRKINRCZYBYJG-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1cc(C2N=NC(=S)N2)cn1 36948328 169037388 /nfs/dbraw/zinc/03/73/88/169037388.db2.gz VISUJGFHDDWDAE-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN Cn1cc(CN2CC(F)C2)cn1 306768473 169037493 /nfs/dbraw/zinc/03/74/93/169037493.db2.gz ZAERJHKZDRXMAG-UHFFFAOYSA-N 0 0 169.203 0.574 10 0 ACAERN Cn1cc(C=O)c2ncccc2c1=O 75578322 169037933 /nfs/dbraw/zinc/03/79/33/169037933.db2.gz JQPOSTDEWBHKRA-UHFFFAOYSA-N 0 0 188.186 0.746 10 0 ACAERN Cn1cc(CN2CCC23CCC3)nn1 334150896 169037963 /nfs/dbraw/zinc/03/79/63/169037963.db2.gz OFEVDLFOZLYRND-UHFFFAOYSA-N 0 0 192.266 0.944 10 0 ACAERN Cn1cc(C=O)c([C@@H]2CCOC2)n1 82396649 169038552 /nfs/dbraw/zinc/03/85/52/169038552.db2.gz QUSUSPIOMSCCKH-SSDOTTSWSA-N 0 0 180.207 0.737 10 0 ACAERN Cn1cc(C=O)cc1C=O 75525387 169038635 /nfs/dbraw/zinc/03/86/35/169038635.db2.gz ZDXIMTQLHAQGIZ-UHFFFAOYSA-N 0 0 137.138 0.650 10 0 ACAERN Cn1cc(C=O)c([C@H]2CCOC2)n1 82396650 169038698 /nfs/dbraw/zinc/03/86/98/169038698.db2.gz QUSUSPIOMSCCKH-ZETCQYMHSA-N 0 0 180.207 0.737 10 0 ACAERN Cn1cc(C=O)c2[nH]c(=O)ccc21 82398885 169038742 /nfs/dbraw/zinc/03/87/42/169038742.db2.gz WEJIDWLBDYJWEJ-UHFFFAOYSA-N 0 0 176.175 0.679 10 0 ACAERN Cn1cc(CC(C)(C)O)cn1 50541482 169038766 /nfs/dbraw/zinc/03/87/66/169038766.db2.gz ORFBIGCXNYESJY-UHFFFAOYSA-N 0 0 154.213 0.734 10 0 ACAERN Cn1cc(CC(=O)N2CCCO2)cn1 335805677 169038957 /nfs/dbraw/zinc/03/89/57/169038957.db2.gz RMDFTYRNGDQTQD-UHFFFAOYSA-N 0 0 195.222 0.127 10 0 ACAERN Cn1cc(C=O)c(C=O)c1 39268537 169038979 /nfs/dbraw/zinc/03/89/79/169038979.db2.gz OPELNJPERQQCQZ-UHFFFAOYSA-N 0 0 137.138 0.650 10 0 ACAERN CC(C)c1nnc(CO)n1C 136255384 343978572 /nfs/dbraw/zinc/97/85/72/343978572.db2.gz QMODDJDBWZTXGM-UHFFFAOYSA-N 0 0 155.201 0.431 10 0 ACAERN Cn1cc(CC(=O)C2CC2)cn1 50541855 169038994 /nfs/dbraw/zinc/03/89/94/169038994.db2.gz NQIKUQMHGWRLFJ-UHFFFAOYSA-N 0 0 164.208 0.942 10 0 ACAERN Cn1cc(CC(N)=S)cn1 50539832 169039023 /nfs/dbraw/zinc/03/90/23/169039023.db2.gz FEDNOSRIOLVILV-UHFFFAOYSA-N 0 0 155.226 0.249 10 0 ACAERN Cn1cc(N)cc1CO 75522075 169039291 /nfs/dbraw/zinc/03/92/91/169039291.db2.gz UZZMFDCRSBWAJA-UHFFFAOYSA-N 0 0 126.159 0.100 10 0 ACAERN Cn1cc(NC(=O)C(C)(C)C)nn1 169802353 169039370 /nfs/dbraw/zinc/03/93/70/169039370.db2.gz PMQGDVCSXMODSH-UHFFFAOYSA-N 0 0 182.227 0.800 10 0 ACAERN Cn1cc(CNc2cccnn2)cn1 52831074 169039441 /nfs/dbraw/zinc/03/94/41/169039441.db2.gz FJYZMLYXILDYEK-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cc(C[C@H]2COCCC2=O)cn1 76636051 169039446 /nfs/dbraw/zinc/03/94/46/169039446.db2.gz WARNSRVLRRTNCI-VIFPVBQESA-N 0 0 194.234 0.568 10 0 ACAERN Cn1cc(Cl)c(/C=C\C(N)=O)n1 44259315 169039451 /nfs/dbraw/zinc/03/94/51/169039451.db2.gz KPXPUXZYMSVFMJ-IHWYPQMZSA-N 0 0 185.614 0.572 10 0 ACAERN Cn1cc(NC(=O)C2=CCC2)nn1 306181795 169039455 /nfs/dbraw/zinc/03/94/55/169039455.db2.gz RUEMRIBOAUNHCA-UHFFFAOYSA-N 0 0 178.195 0.474 10 0 ACAERN Cn1cc(N)cc1C(=O)NC1CC1 36860889 169039658 /nfs/dbraw/zinc/03/96/58/169039658.db2.gz PCLTVWVNUGOQHE-UHFFFAOYSA-N 0 0 179.223 0.500 10 0 ACAERN Cn1cc(N2CCC(=O)CC2)cn1 35737974 169039712 /nfs/dbraw/zinc/03/97/12/169039712.db2.gz NNAZIFFFEMESTQ-UHFFFAOYSA-N 0 0 179.223 0.589 10 0 ACAERN Cn1cc(NC(=O)CC2(C)CC2)nn1 336364135 169039769 /nfs/dbraw/zinc/03/97/69/169039769.db2.gz SMLRTNUOCULECC-UHFFFAOYSA-N 0 0 194.238 0.944 10 0 ACAERN Cn1cc(NC(=O)CC2CC2)nn1 306423398 169039786 /nfs/dbraw/zinc/03/97/86/169039786.db2.gz BIXDUSGRRNXMOK-UHFFFAOYSA-N 0 0 180.211 0.554 10 0 ACAERN Cn1cc(NC(=O)CC(N)=S)cn1 35738081 169039838 /nfs/dbraw/zinc/03/98/38/169039838.db2.gz YGZCIRJAEBWVRY-UHFFFAOYSA-N 0 0 198.251 0.035 10 0 ACAERN Cn1cc(CNc2ccncn2)cn1 41055002 169039869 /nfs/dbraw/zinc/03/98/69/169039869.db2.gz GSJHRBCWVCNEIO-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cc(NC(=O)C2CC=CC2)nn1 335342294 169039914 /nfs/dbraw/zinc/03/99/14/169039914.db2.gz MELZJUPROUVJHH-UHFFFAOYSA-N 0 0 192.222 0.720 10 0 ACAERN Cn1cc(N)n(C)c1=S 39248595 169039920 /nfs/dbraw/zinc/03/99/20/169039920.db2.gz FILNVQFDAMGPOQ-UHFFFAOYSA-N 0 0 143.215 0.675 10 0 ACAERN Cn1cc(N)cc1C(=O)NC1CCC1 52206497 169039939 /nfs/dbraw/zinc/03/99/39/169039939.db2.gz ARMDQKLBUCSZFO-UHFFFAOYSA-N 0 0 193.250 0.890 10 0 ACAERN Cn1cc(CO)cc1CO 6072393 169039941 /nfs/dbraw/zinc/03/99/41/169039941.db2.gz NWPKAPBXACRSTO-UHFFFAOYSA-N 0 0 141.170 0.010 10 0 ACAERN Cn1cc(N)c2ncccc2c1=O 39319783 169039970 /nfs/dbraw/zinc/03/99/70/169039970.db2.gz ODEDWYJODPTECB-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN Cn1cc(NC(=O)C2(C)CC2)nn1 307519182 169039974 /nfs/dbraw/zinc/03/99/74/169039974.db2.gz MJJQSKFNTWKEFX-UHFFFAOYSA-N 0 0 180.211 0.554 10 0 ACAERN Cn1cc(CNc2cn[nH]c2)nn1 54859197 169040015 /nfs/dbraw/zinc/04/00/15/169040015.db2.gz LGHVRIJJIMZSCE-UHFFFAOYSA-N 0 0 178.199 0.150 10 0 ACAERN Cn1cc(C[C@@H]2COCCC2=O)cn1 76636050 169040054 /nfs/dbraw/zinc/04/00/54/169040054.db2.gz WARNSRVLRRTNCI-SECBINFHSA-N 0 0 194.234 0.568 10 0 ACAERN Cn1cc(CNc2cncnc2)cn1 82711476 169040088 /nfs/dbraw/zinc/04/00/88/169040088.db2.gz NFZYYLOKKWJHHQ-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cc(N)cc1C(=O)NCC1CC1 36861048 169040102 /nfs/dbraw/zinc/04/01/02/169040102.db2.gz KAAAAIKKCDAAHH-UHFFFAOYSA-N 0 0 193.250 0.747 10 0 ACAERN Cn1cc(CSCCO)cn1 35117036 169040109 /nfs/dbraw/zinc/04/01/09/169040109.db2.gz QOPRQHKHNAXRBP-UHFFFAOYSA-N 0 0 172.253 0.646 10 0 ACAERN Cn1cc(N2CCC(=O)C2)cn1 35737973 169040174 /nfs/dbraw/zinc/04/01/74/169040174.db2.gz OFNNVYLWXHVBCA-UHFFFAOYSA-N 0 0 165.196 0.199 10 0 ACAERN Cn1cc(N2CCOCC2)cn1 82713048 169040176 /nfs/dbraw/zinc/04/01/76/169040176.db2.gz GLDKMDPKNVYGED-UHFFFAOYSA-N 0 0 167.212 0.257 10 0 ACAERN Cn1cc(N)n(-c2ccccc2)c1=O 106156673 169040207 /nfs/dbraw/zinc/04/02/07/169040207.db2.gz ONCMNEJPAVWMNL-UHFFFAOYSA-N 0 0 189.218 0.758 10 0 ACAERN Cn1cc(CNc2cn[nH]c2)cn1 35763699 169040247 /nfs/dbraw/zinc/04/02/47/169040247.db2.gz LDLGVNGSBYVDKR-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN Cn1cc(N)cc1C=O 39073753 169040260 /nfs/dbraw/zinc/04/02/60/169040260.db2.gz OKKUSFKMPNDUAJ-UHFFFAOYSA-N 0 0 124.143 0.420 10 0 ACAERN Cn1cc(Cl)c(CCCO)n1 44383424 169040363 /nfs/dbraw/zinc/04/03/63/169040363.db2.gz CKPOBGAIKSSRGI-UHFFFAOYSA-N 0 0 174.631 0.998 10 0 ACAERN Cn1cc(N)c(=O)n1-c1ccccc1 206413724 169040395 /nfs/dbraw/zinc/04/03/95/169040395.db2.gz HZWZRQCXFNQFIZ-UHFFFAOYSA-N 0 0 189.218 0.758 10 0 ACAERN Cn1cc(CO)[nH]c1=S 35269638 169040406 /nfs/dbraw/zinc/04/04/06/169040406.db2.gz ZGIHNQMJMWNVSY-UHFFFAOYSA-N 0 0 144.199 0.575 10 0 ACAERN Cn1cc(CN2CN=NC2=S)cn1 45135872 169040450 /nfs/dbraw/zinc/04/04/50/169040450.db2.gz DHQLRHMBQVCQFD-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN Cn1cc(N)cc1C(=O)N1CCCC1 36860787 169040708 /nfs/dbraw/zinc/04/07/08/169040708.db2.gz KIWNBOFWZMOLSK-UHFFFAOYSA-N 0 0 193.250 0.843 10 0 ACAERN Cn1cc(NC(=O)C2CCCC2)nn1 169802361 169040746 /nfs/dbraw/zinc/04/07/46/169040746.db2.gz KLEPZUDDEUBLGF-UHFFFAOYSA-N 0 0 194.238 0.944 10 0 ACAERN Cn1cc(C[C@H](O)C2CC2)cn1 50542091 169040797 /nfs/dbraw/zinc/04/07/97/169040797.db2.gz DJOVNOBYXIELNN-VIFPVBQESA-N 0 0 166.224 0.734 10 0 ACAERN Cn1cc(C[C@@H](O)C2CC2)cn1 50542092 169040804 /nfs/dbraw/zinc/04/08/04/169040804.db2.gz DJOVNOBYXIELNN-SECBINFHSA-N 0 0 166.224 0.734 10 0 ACAERN Cn1cc(N)cc1C(=O)OC(F)F 41048029 169040839 /nfs/dbraw/zinc/04/08/39/169040839.db2.gz VOWSQIUQSRQWSC-UHFFFAOYSA-N 0 0 190.149 0.987 10 0 ACAERN Cn1cc(Nc2ccncn2)cn1 40863128 169040933 /nfs/dbraw/zinc/04/09/33/169040933.db2.gz PICNMLUWZCWHHG-UHFFFAOYSA-N 0 0 175.195 0.954 10 0 ACAERN Cn1cc([C@@H](C[NH3+])N2CCCC2)cn1 20075235 169040941 /nfs/dbraw/zinc/04/09/41/169040941.db2.gz ZKOACUGGYACDBB-SNVBAGLBSA-N 0 0 194.282 0.516 10 0 ACAERN Cn1cc(SCCO)cn1 42406375 169040962 /nfs/dbraw/zinc/04/09/62/169040962.db2.gz HSKQXUJZUYFSBP-UHFFFAOYSA-N 0 0 158.226 0.505 10 0 ACAERN Cn1cc(N[C@H]2CCCNC2=O)cn1 306334619 169040978 /nfs/dbraw/zinc/04/09/78/169040978.db2.gz RTICKWDSRICSMK-QMMMGPOBSA-N 0 0 194.238 0.111 10 0 ACAERN Cn1cc(SCCCO)cn1 42406383 169041087 /nfs/dbraw/zinc/04/10/87/169041087.db2.gz ZNAUHTAEWJHODO-UHFFFAOYSA-N 0 0 172.253 0.895 10 0 ACAERN Cn1cc([C@@H]([NH2+]C2CC2)C(=O)[O-])cn1 37183295 169041211 /nfs/dbraw/zinc/04/12/11/169041211.db2.gz JWDNBUDZBAYESG-MRVPVSSYSA-N 0 0 195.222 0.298 10 0 ACAERN Cn1cc([C@H](N)c2cnccn2)cn1 43462226 169041234 /nfs/dbraw/zinc/04/12/34/169041234.db2.gz RLWPXJXAJDFRFG-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN Cn1cc(NC[C@H]2CCOC2)cn1 35737639 169041253 /nfs/dbraw/zinc/04/12/53/169041253.db2.gz SCBJWUORTDPYOB-MRVPVSSYSA-N 0 0 181.239 0.869 10 0 ACAERN Cn1cc(SCCC(N)=O)cn1 43639500 169041331 /nfs/dbraw/zinc/04/13/31/169041331.db2.gz XNYGKZYDFGKUNL-UHFFFAOYSA-N 0 0 185.252 0.388 10 0 ACAERN Cn1cc([C@@H](O)c2cccnc2)cn1 42268705 169041414 /nfs/dbraw/zinc/04/14/14/169041414.db2.gz ABJFXMUTDGZHDR-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cc(NC(=O)NC2CCC2)nn1 335762835 169041460 /nfs/dbraw/zinc/04/14/60/169041460.db2.gz ZIEUOOXMSVSQMP-UHFFFAOYSA-N 0 0 195.226 0.489 10 0 ACAERN Cn1cc([C@@H](N)c2ncccn2)cn1 43462232 169041489 /nfs/dbraw/zinc/04/14/89/169041489.db2.gz DZLDYOUSTOWDOG-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1cc(NC2=NCCS2)cn1 35738151 169041498 /nfs/dbraw/zinc/04/14/98/169041498.db2.gz YQZHQJWPJMWEAB-UHFFFAOYSA-N 0 0 182.252 0.935 10 0 ACAERN Cn1cc(NCc2ccncn2)cn1 54788947 169041565 /nfs/dbraw/zinc/04/15/65/169041565.db2.gz VDYPSAWSKZIFJL-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cc(NC(=O)c2ccco2)nn1 169802373 169041599 /nfs/dbraw/zinc/04/15/99/169041599.db2.gz PHAACXQQYBENLD-UHFFFAOYSA-N 0 0 192.178 0.660 10 0 ACAERN Cn1cc([C@@H](N)c2nccs2)cn1 41059816 169041620 /nfs/dbraw/zinc/04/16/20/169041620.db2.gz KSDAXLSCWFFPDQ-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cc([C@@H](N)C(F)F)cn1 20476724 169041720 /nfs/dbraw/zinc/04/17/20/169041720.db2.gz TYRLCFQMZSOOOY-RXMQYKEDSA-N 0 0 161.155 0.685 10 0 ACAERN Cn1cc([C@H](N)C(F)F)cn1 20476726 169041729 /nfs/dbraw/zinc/04/17/29/169041729.db2.gz TYRLCFQMZSOOOY-YFKPBYRVSA-N 0 0 161.155 0.685 10 0 ACAERN Cn1cc(NC(=O)NCC2CC2)nn1 334308073 169041821 /nfs/dbraw/zinc/04/18/21/169041821.db2.gz IGXXDKHTRJHEAM-UHFFFAOYSA-N 0 0 195.226 0.347 10 0 ACAERN Cn1cc(NC2CC2)cn1 82710779 169041835 /nfs/dbraw/zinc/04/18/35/169041835.db2.gz MHAWGSXBPRHTOP-UHFFFAOYSA-N 0 0 137.186 0.994 10 0 ACAERN Cn1cc(NC(C)(C)CO)cn1 82712733 169041841 /nfs/dbraw/zinc/04/18/41/169041841.db2.gz DZWNOISYIITAML-UHFFFAOYSA-N 0 0 169.228 0.603 10 0 ACAERN Cn1cc([C@@H]2NCCS2)cn1 50522845 169041863 /nfs/dbraw/zinc/04/18/63/169041863.db2.gz VVUGNNQETXVFOP-SSDOTTSWSA-N 0 0 169.253 0.755 10 0 ACAERN Cn1cc([C@@H](N)c2cnccn2)cn1 43462228 169041874 /nfs/dbraw/zinc/04/18/74/169041874.db2.gz RLWPXJXAJDFRFG-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1cc(NC(=O)N2CCCO2)cn1 336353438 169041898 /nfs/dbraw/zinc/04/18/98/169041898.db2.gz OYUNXHUEVUXXMH-UHFFFAOYSA-N 0 0 196.210 0.589 10 0 ACAERN Cn1cc(NCc2nccn2C)cn1 51921484 169041903 /nfs/dbraw/zinc/04/19/03/169041903.db2.gz OGZHWDCRSHSOLK-UHFFFAOYSA-N 0 0 191.238 0.766 10 0 ACAERN Cn1cc(NCC(C)(C)CO)cn1 82711369 169041966 /nfs/dbraw/zinc/04/19/66/169041966.db2.gz ZEYSWLPTIWZKLH-UHFFFAOYSA-N 0 0 183.255 0.851 10 0 ACAERN Cn1cc(NC[C@@H]2CCOC2)cn1 35737638 169041990 /nfs/dbraw/zinc/04/19/90/169041990.db2.gz SCBJWUORTDPYOB-QMMMGPOBSA-N 0 0 181.239 0.869 10 0 ACAERN Cn1cc(NCc2cnccn2)cn1 54765799 169042010 /nfs/dbraw/zinc/04/20/10/169042010.db2.gz BIOMDZQPPUUFHK-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cc([C@@H]2COCCN2)cn1 82402485 169042058 /nfs/dbraw/zinc/04/20/58/169042058.db2.gz ZJPXISVPGQJGIN-QMMMGPOBSA-N 0 0 167.212 0.081 10 0 ACAERN Cn1cc(NC(=O)NC(C)(C)C)nn1 336349342 169042062 /nfs/dbraw/zinc/04/20/62/169042062.db2.gz ALNFUGMTWBVWML-UHFFFAOYSA-N 0 0 197.242 0.735 10 0 ACAERN Cn1cc([C@@H]2CCC[N@@H+]2CCO)cn1 306332096 169042065 /nfs/dbraw/zinc/04/20/65/169042065.db2.gz DLODBXNURBGEPP-JTQLQIEISA-N 0 0 195.266 0.549 10 0 ACAERN Cn1cc(NCCCO)cn1 82710980 169042082 /nfs/dbraw/zinc/04/20/82/169042082.db2.gz XIOIZSCAUZQGLE-UHFFFAOYSA-N 0 0 155.201 0.214 10 0 ACAERN Cn1cc(Sc2c[nH]nc2N)cn1 42405945 169042184 /nfs/dbraw/zinc/04/21/84/169042184.db2.gz RLONJXUXZXGEIQ-UHFFFAOYSA-N 0 0 195.251 0.877 10 0 ACAERN Cn1cc([C@H](N)c2nccs2)cn1 41059815 169042221 /nfs/dbraw/zinc/04/22/21/169042221.db2.gz KSDAXLSCWFFPDQ-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cc([C@@H](O)C2CC2)cn1 42268568 169042246 /nfs/dbraw/zinc/04/22/46/169042246.db2.gz LPDJXMMRTGFHCG-QMMMGPOBSA-N 0 0 152.197 0.864 10 0 ACAERN Cn1cc(N[C@@H]2CCCNC2=O)cn1 306334617 169042278 /nfs/dbraw/zinc/04/22/78/169042278.db2.gz RTICKWDSRICSMK-MRVPVSSYSA-N 0 0 194.238 0.111 10 0 ACAERN Cn1cc(NCc2cccn2C)nn1 306537084 169042285 /nfs/dbraw/zinc/04/22/85/169042285.db2.gz LBECOIXOEUVBGA-UHFFFAOYSA-N 0 0 191.238 0.766 10 0 ACAERN Cn1cc(NCc2cncnc2)cn1 54767258 169042298 /nfs/dbraw/zinc/04/22/98/169042298.db2.gz PVIUXVHMQRPEAF-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cc([C@H](N)c2ncccn2)cn1 43462230 169042366 /nfs/dbraw/zinc/04/23/66/169042366.db2.gz DZLDYOUSTOWDOG-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1cc([C@H](C[NH3+])N2CCCC2)cn1 20075238 169042465 /nfs/dbraw/zinc/04/24/65/169042465.db2.gz ZKOACUGGYACDBB-JTQLQIEISA-N 0 0 194.282 0.516 10 0 ACAERN Cn1cc([C@@H](O)c2ccncc2)cn1 42268710 169042516 /nfs/dbraw/zinc/04/25/16/169042516.db2.gz YLOIMCDXDWZVAX-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cc2c(n1)CCC[C@@H]2NC(N)=O 335921943 169042674 /nfs/dbraw/zinc/04/26/74/169042674.db2.gz JVCFINGQQRVBOU-ZETCQYMHSA-N 0 0 194.238 0.466 10 0 ACAERN Cn1ccc(-c2cc(=O)[nH]c(=O)[nH]2)c1 71500912 169042817 /nfs/dbraw/zinc/04/28/17/169042817.db2.gz OGXWPHVNXKBVPJ-UHFFFAOYSA-N 0 0 191.190 0.069 10 0 ACAERN Cn1ccc(-c2cnnc(N)n2)c1 82529336 169042854 /nfs/dbraw/zinc/04/28/54/169042854.db2.gz YGILBMJVHPNWDF-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1cc[nH]c(=S)c1=O 61714770 169042916 /nfs/dbraw/zinc/04/29/16/169042916.db2.gz KEQCYEVLIWIIEV-UHFFFAOYSA-N 0 0 142.183 0.443 10 0 ACAERN Cn1cc([C@H]([NH2+]C2CC2)C(=O)[O-])cn1 37183294 169043037 /nfs/dbraw/zinc/04/30/37/169043037.db2.gz JWDNBUDZBAYESG-QMMMGPOBSA-N 0 0 195.222 0.298 10 0 ACAERN Cn1cc([C@H](O)C2CC2)cn1 42268565 169043075 /nfs/dbraw/zinc/04/30/75/169043075.db2.gz LPDJXMMRTGFHCG-MRVPVSSYSA-N 0 0 152.197 0.864 10 0 ACAERN Cn1cc([C@H](O)c2ccncc2)cn1 42268708 169043114 /nfs/dbraw/zinc/04/31/14/169043114.db2.gz YLOIMCDXDWZVAX-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cc2nccnc2c1 39078061 169043201 /nfs/dbraw/zinc/04/32/01/169043201.db2.gz PCVQLZDTXRDQKK-UHFFFAOYSA-N 0 0 133.154 0.968 10 0 ACAERN Cn1cc2cnccc2n1 72231219 169043385 /nfs/dbraw/zinc/04/33/85/169043385.db2.gz ATKJKEWFSDRRMD-UHFFFAOYSA-N 0 0 133.154 0.968 10 0 ACAERN Cn1cc2c(c1)CNNC2 39078350 169043479 /nfs/dbraw/zinc/04/34/79/169043479.db2.gz LFCJPGKVIDMWGF-UHFFFAOYSA-N 0 0 137.186 0.133 10 0 ACAERN Cn1cc2ccoc2nc1=O 21993376 169043483 /nfs/dbraw/zinc/04/34/83/169043483.db2.gz UYQAJABEAGMWFW-UHFFFAOYSA-N 0 0 150.137 0.527 10 0 ACAERN Cn1cc2c(c1)[C@H](C(=O)[O-])C[NH2+]C2 76603951 169043549 /nfs/dbraw/zinc/04/35/49/169043549.db2.gz IRJJRNGTBRMTFO-SSDOTTSWSA-N 0 0 180.207 0.297 10 0 ACAERN Cn1cc2c(Cl)nc(N)nc2n1 103263507 169043586 /nfs/dbraw/zinc/04/35/86/169043586.db2.gz RXEQCUCTYQMCHP-UHFFFAOYSA-N 0 0 183.602 0.599 10 0 ACAERN Cn1cc2c(c1)[C@@H](C(=O)[O-])C[NH2+]C2 76603954 169043591 /nfs/dbraw/zinc/04/35/91/169043591.db2.gz IRJJRNGTBRMTFO-ZETCQYMHSA-N 0 0 180.207 0.297 10 0 ACAERN Cn1cc([C@H](O)c2cccnc2)cn1 42268702 169043635 /nfs/dbraw/zinc/04/36/35/169043635.db2.gz ABJFXMUTDGZHDR-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cc2c(c1C(=O)[O-])C[NH2+]C2 82403193 169043657 /nfs/dbraw/zinc/04/36/57/169043657.db2.gz PSCCNEFMAVAPQK-UHFFFAOYSA-N 0 0 166.180 0.327 10 0 ACAERN Cn1cc([C@H]2NCCS2)cn1 50522847 169043694 /nfs/dbraw/zinc/04/36/94/169043694.db2.gz VVUGNNQETXVFOP-ZETCQYMHSA-N 0 0 169.253 0.755 10 0 ACAERN Cn1cc2cc(N)c(N)cc2n1 211678759 169043727 /nfs/dbraw/zinc/04/37/27/169043727.db2.gz XZQSMUUZQPKYNV-UHFFFAOYSA-N 0 0 162.196 0.738 10 0 ACAERN Cn1ccc(-c2cc(=O)[nH]c(N)n2)c1 71500596 169043736 /nfs/dbraw/zinc/04/37/36/169043736.db2.gz PIEGVINFFOXDLZ-UHFFFAOYSA-N 0 0 190.206 0.358 10 0 ACAERN Cn1cc([C@H]2COCCN2)cn1 82402486 169043812 /nfs/dbraw/zinc/04/38/12/169043812.db2.gz ZJPXISVPGQJGIN-MRVPVSSYSA-N 0 0 167.212 0.081 10 0 ACAERN Cn1ccc(-c2cn(N)c(N)n2)c1 71497189 169043844 /nfs/dbraw/zinc/04/38/44/169043844.db2.gz LSDOZOAFYQLGDV-UHFFFAOYSA-N 0 0 177.211 0.185 10 0 ACAERN Cn1cc2c(n1)CCC(=O)C2 35837144 169043897 /nfs/dbraw/zinc/04/38/97/169043897.db2.gz UWFKGBFHSNIJOS-UHFFFAOYSA-N 0 0 150.181 0.478 10 0 ACAERN Cn1cc2c(n1)CCC[C@H]2NC(N)=O 335921942 169043970 /nfs/dbraw/zinc/04/39/70/169043970.db2.gz JVCFINGQQRVBOU-SSDOTTSWSA-N 0 0 194.238 0.466 10 0 ACAERN Cn1ccc(C(=O)N2CCCO2)c1 306208042 169044212 /nfs/dbraw/zinc/04/42/12/169044212.db2.gz ZYEOILVWDQLTAB-UHFFFAOYSA-N 0 0 180.207 0.803 10 0 ACAERN Cn1ccc(C(=O)c2nccn2C)c1 82530179 169044250 /nfs/dbraw/zinc/04/42/50/169044250.db2.gz KBDCPPVBBZCQBR-UHFFFAOYSA-N 0 0 189.218 0.990 10 0 ACAERN Cn1ccc(-c2noc(CN)n2)c1 82529497 169044266 /nfs/dbraw/zinc/04/42/66/169044266.db2.gz PWIHWJVWXZLBIG-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN Cn1ccc(C(=O)Cn2cncn2)c1 37340865 169044303 /nfs/dbraw/zinc/04/43/03/169044303.db2.gz SGGSDXXNXZIJPU-UHFFFAOYSA-N 0 0 190.206 0.500 10 0 ACAERN Cn1ccc(C(=O)N[C@@H]2CC[C@H]2O)c1 335531623 169044310 /nfs/dbraw/zinc/04/43/10/169044310.db2.gz ZNSBVWCUAOBASP-RKDXNWHRSA-N 0 0 194.234 0.278 10 0 ACAERN Cn1ccc(=O)n(C)c1=S 5425112 169044412 /nfs/dbraw/zinc/04/44/12/169044412.db2.gz KKGQZFFYBBQLKI-UHFFFAOYSA-N 0 0 156.210 0.453 10 0 ACAERN Cn1ccc(CCCO)c1 82522310 169044475 /nfs/dbraw/zinc/04/44/75/169044475.db2.gz XTWJGLXCPFYFDC-UHFFFAOYSA-N 0 0 139.198 0.950 10 0 ACAERN Cn1ccc(CNC(=O)C2=CCC2)n1 334737391 169044486 /nfs/dbraw/zinc/04/44/86/169044486.db2.gz PZWQPVCEZBPONZ-UHFFFAOYSA-N 0 0 191.234 0.757 10 0 ACAERN Cn1ccc(CC(=O)N2CCCO2)n1 335889777 169044613 /nfs/dbraw/zinc/04/46/13/169044613.db2.gz WVNZDGLLYUDAKN-UHFFFAOYSA-N 0 0 195.222 0.127 10 0 ACAERN Cn1ccc(C=O)c1CO 19052116 169044736 /nfs/dbraw/zinc/04/47/36/169044736.db2.gz BYGFXZUDVISMDK-UHFFFAOYSA-N 0 0 139.154 0.330 10 0 ACAERN Cn1ccc(CNO)c1 82835975 169044880 /nfs/dbraw/zinc/04/48/80/169044880.db2.gz LRWHCRKOLFPVRP-UHFFFAOYSA-N 0 0 126.159 0.504 10 0 ACAERN Cn1ccc(CCO)c1 39073829 169044912 /nfs/dbraw/zinc/04/49/12/169044912.db2.gz VMQJDNOBASWJHQ-UHFFFAOYSA-N 0 0 125.171 0.560 10 0 ACAERN Cn1ccc(C(=O)[C@@H]([NH3+])CC(=O)[O-])c1 16698130 169044913 /nfs/dbraw/zinc/04/49/13/169044913.db2.gz BWWBWXJGYLCNRO-ZETCQYMHSA-N 0 0 196.206 0.010 10 0 ACAERN Cn1ccc(=O)cc1C=O 75525427 169044919 /nfs/dbraw/zinc/04/49/19/169044919.db2.gz WZWZCYONMCFSLC-UHFFFAOYSA-N 0 0 137.138 0.198 10 0 ACAERN Cn1ccc(-c2nc(CN)nn2C)c1 82530417 169044991 /nfs/dbraw/zinc/04/49/91/169044991.db2.gz SVWLWMDQTUOEAL-UHFFFAOYSA-N 0 0 191.238 0.279 10 0 ACAERN Cn1ccc(-c2nnc(CN)o2)c1 82529498 169045067 /nfs/dbraw/zinc/04/50/67/169045067.db2.gz IQKXQSIBFLHTFW-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN Cn1ccc(C(=O)CO)c1 50161297 169045090 /nfs/dbraw/zinc/04/50/90/169045090.db2.gz RIWJECHADLYXEW-UHFFFAOYSA-N 0 0 139.154 0.200 10 0 ACAERN Cn1ccc(CC(N)=O)c1 82587499 169045156 /nfs/dbraw/zinc/04/51/56/169045156.db2.gz MCHHWTNNOITLGH-UHFFFAOYSA-N 0 0 138.170 0.053 10 0 ACAERN Cn1ccc(C[NH2+]CC(=O)[O-])c1 82587683 169045247 /nfs/dbraw/zinc/04/52/47/169045247.db2.gz SWVFNQUGXAWUAY-UHFFFAOYSA-N 0 0 168.196 0.199 10 0 ACAERN Cn1ccc(C(=O)[C@H]([NH3+])CC(=O)[O-])c1 16698132 169045277 /nfs/dbraw/zinc/04/52/77/169045277.db2.gz BWWBWXJGYLCNRO-SSDOTTSWSA-N 0 0 196.206 0.010 10 0 ACAERN Cn1ccc(C(=O)CCO)c1 71495483 169045324 /nfs/dbraw/zinc/04/53/24/169045324.db2.gz SVBVKXXNVBSHHY-UHFFFAOYSA-N 0 0 153.181 0.590 10 0 ACAERN Cn1ccc(CNC(=O)C2CC2)n1 124865894 169045385 /nfs/dbraw/zinc/04/53/85/169045385.db2.gz DOUQZLHZHQKWRC-UHFFFAOYSA-N 0 0 179.223 0.446 10 0 ACAERN Cn1ccc(CN2CCCO2)n1 306505219 169045409 /nfs/dbraw/zinc/04/54/09/169045409.db2.gz SPLOMLQFOKLWSP-UHFFFAOYSA-N 0 0 167.212 0.557 10 0 ACAERN Cn1ccc(C(=O)CN)c1 71495249 169045411 /nfs/dbraw/zinc/04/54/11/169045411.db2.gz LRVUXUPOIHSNRG-UHFFFAOYSA-N 0 0 138.170 0.167 10 0 ACAERN Cn1ccc(C(N)=O)c1 39073764 169045492 /nfs/dbraw/zinc/04/54/92/169045492.db2.gz ADBKBBXQJATDDG-UHFFFAOYSA-N 0 0 124.143 0.124 10 0 ACAERN Cn1ccc(-c2nnc(N)o2)c1 82522637 169045633 /nfs/dbraw/zinc/04/56/33/169045633.db2.gz NXXRLZAXQRCYSH-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN Cn1ccc(=S)n(C)c1=O 330937 169045636 /nfs/dbraw/zinc/04/56/36/169045636.db2.gz PMKLUUOSOUESOS-UHFFFAOYSA-N 0 0 156.210 0.453 10 0 ACAERN Cn1ccc(C(=O)NC2(CO)CC2)c1 336614078 169045740 /nfs/dbraw/zinc/04/57/40/169045740.db2.gz NBVSYFRUSIFQHY-UHFFFAOYSA-N 0 0 194.234 0.280 10 0 ACAERN Cn1ccc(C=O)c1C=O 19053460 169045747 /nfs/dbraw/zinc/04/57/47/169045747.db2.gz ORYPEKNWGPTRLU-UHFFFAOYSA-N 0 0 137.138 0.650 10 0 ACAERN Cn1ccc(CNC(=O)C2(C)CC2)n1 336629086 169045749 /nfs/dbraw/zinc/04/57/49/169045749.db2.gz JRLJRUAIVFBZPD-UHFFFAOYSA-N 0 0 193.250 0.836 10 0 ACAERN Cn1ccc(C2N=NC(=S)O2)n1 26548510 169045788 /nfs/dbraw/zinc/04/57/88/169045788.db2.gz JWJYCBUEYIAVDO-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN Cn1ccc(=[NH+]CC(=O)[O-])cc1 39058532 169045797 /nfs/dbraw/zinc/04/57/97/169045797.db2.gz WBYZAZNZPYIWEJ-UHFFFAOYSA-N 0 0 166.180 0.010 10 0 ACAERN Cn1ccc([C@@H]([NH3+])CC(=O)[O-])c1 82853445 169045960 /nfs/dbraw/zinc/04/59/60/169045960.db2.gz MLHIICNBOMBPIF-ZETCQYMHSA-N 0 0 168.196 0.500 10 0 ACAERN Cn1ccc(Cc2ncc(N)cn2)c1 71500199 169045985 /nfs/dbraw/zinc/04/59/85/169045985.db2.gz LEFSVRZKZKORDI-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1ccc(CO)c1C=O 19052927 169046031 /nfs/dbraw/zinc/04/60/31/169046031.db2.gz UEHCQBPETZKJMH-UHFFFAOYSA-N 0 0 139.154 0.330 10 0 ACAERN Cn1ccc2c(=O)[nH]cnc21 39307407 169046034 /nfs/dbraw/zinc/04/60/34/169046034.db2.gz JWXXZAHMLYLRBC-UHFFFAOYSA-N 0 0 149.153 0.262 10 0 ACAERN Cn1ccc([C@H](O)CCO)c1 71495569 169046051 /nfs/dbraw/zinc/04/60/51/169046051.db2.gz ZLIGRBZIADLRDA-MRVPVSSYSA-N 0 0 155.197 0.441 10 0 ACAERN Cn1ccc(CSc2nc[nH]n2)n1 306715947 169046078 /nfs/dbraw/zinc/04/60/78/169046078.db2.gz SSWCDPOSBYJQBA-UHFFFAOYSA-N 0 0 195.251 0.831 10 0 ACAERN Cn1ccc(NC=O)c1 39073756 169046093 /nfs/dbraw/zinc/04/60/93/169046093.db2.gz DYBVBAMXRIJGCE-UHFFFAOYSA-N 0 0 124.143 0.593 10 0 ACAERN Cn1ccc(NCc2nccn2C)n1 51923492 169046193 /nfs/dbraw/zinc/04/61/93/169046193.db2.gz FCYRDUIQXHWMAC-UHFFFAOYSA-N 0 0 191.238 0.766 10 0 ACAERN Cn1ccc(NC2=NCCS2)n1 37471984 169046202 /nfs/dbraw/zinc/04/62/02/169046202.db2.gz KOUHWZSVJLIZRY-UHFFFAOYSA-N 0 0 182.252 0.935 10 0 ACAERN Cn1ccc([C@H]([NH3+])CC(=O)[O-])c1 82853444 169046293 /nfs/dbraw/zinc/04/62/93/169046293.db2.gz MLHIICNBOMBPIF-SSDOTTSWSA-N 0 0 168.196 0.500 10 0 ACAERN Cn1ccc([C@]2(C)NC(=O)NC2=O)c1 71506255 169046355 /nfs/dbraw/zinc/04/63/55/169046355.db2.gz MHPGHEVRQCPURI-VIFPVBQESA-N 0 0 193.206 0.080 10 0 ACAERN Cn1ccc2c(=O)[nH]c(N)cc21 39596977 169046359 /nfs/dbraw/zinc/04/63/59/169046359.db2.gz WFUKNRQCJDPTRJ-UHFFFAOYSA-N 0 0 163.180 0.449 10 0 ACAERN Cn1ccc(Cn2ccccc2=O)n1 162210995 169046368 /nfs/dbraw/zinc/04/63/68/169046368.db2.gz OCDRRLCYFNSORW-UHFFFAOYSA-N 0 0 189.218 0.630 10 0 ACAERN Cn1ccc(Cn2ccnc2)n1 124471800 169046405 /nfs/dbraw/zinc/04/64/05/169046405.db2.gz UVFVTDSHKPWYLT-UHFFFAOYSA-N 0 0 162.196 0.665 10 0 ACAERN Cn1ccc([C@@H]([NH3+])C(=O)[O-])c1 82522484 169046480 /nfs/dbraw/zinc/04/64/80/169046480.db2.gz KFGNAXIANZOLDZ-ZCFIWIBFSA-N 0 0 154.169 0.110 10 0 ACAERN Cn1ccc(Cn2occc2=O)n1 306247526 169046495 /nfs/dbraw/zinc/04/64/95/169046495.db2.gz PGMAUKQOWYCRTQ-UHFFFAOYSA-N 0 0 179.179 0.223 10 0 ACAERN Cn1ccc2c(c1=O)C(=O)OC2(C)C 1639451 169046507 /nfs/dbraw/zinc/04/65/07/169046507.db2.gz ANFMKCSQXDEJMT-UHFFFAOYSA-N 0 0 193.202 0.791 10 0 ACAERN Cn1ccc([C@H]([NH3+])C(=O)[O-])c1 82522483 169046551 /nfs/dbraw/zinc/04/65/51/169046551.db2.gz KFGNAXIANZOLDZ-LURJTMIESA-N 0 0 154.169 0.110 10 0 ACAERN Cn1ccc([Si](C)(C)C)n1 196186251 169046586 /nfs/dbraw/zinc/04/65/86/169046586.db2.gz QWIKCXBGFROBLT-UHFFFAOYSA-N 0 0 154.289 0.965 10 0 ACAERN Cn1ccc(N2C[C@H](CO)OC2=O)c1 73219592 169046624 /nfs/dbraw/zinc/04/66/24/169046624.db2.gz MAIXHXKAAMQVCS-MRVPVSSYSA-N 0 0 196.206 0.343 10 0 ACAERN Cn1ccc(NCc2csnn2)n1 37471936 169046641 /nfs/dbraw/zinc/04/66/41/169046641.db2.gz IJXKHMNRPUBKJS-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cn1ccc(C[C@@H]([NH3+])CCC(=O)[O-])c1 82385791 169046670 /nfs/dbraw/zinc/04/66/70/169046670.db2.gz BFOIZVYIWHZDKI-VIFPVBQESA-N 0 0 196.250 0.760 10 0 ACAERN Cn1ccc(Cn2cccn2)n1 124470991 169046761 /nfs/dbraw/zinc/04/67/61/169046761.db2.gz AOYRWIASHNDCCW-UHFFFAOYSA-N 0 0 162.196 0.665 10 0 ACAERN Cn1ccc(C[C@H]([NH3+])CCC(=O)[O-])c1 82385790 169046872 /nfs/dbraw/zinc/04/68/72/169046872.db2.gz BFOIZVYIWHZDKI-SECBINFHSA-N 0 0 196.250 0.760 10 0 ACAERN Cn1ccc([C@H](O)CO)c1 71495307 169046889 /nfs/dbraw/zinc/04/68/89/169046889.db2.gz RGLUXQFPBYKXDP-SSDOTTSWSA-N 0 0 141.170 0.051 10 0 ACAERN Cn1ccc(NCc2cncnc2)n1 54767880 169046897 /nfs/dbraw/zinc/04/68/97/169046897.db2.gz WONPQVLOZVHQKU-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1ccc(CO)c1CO 6072413 169046900 /nfs/dbraw/zinc/04/69/00/169046900.db2.gz UURQCEWYWGXHEM-UHFFFAOYSA-N 0 0 141.170 0.010 10 0 ACAERN Cn1ccc(NC(=O)CC(N)=S)n1 37471953 169046937 /nfs/dbraw/zinc/04/69/37/169046937.db2.gz VBVWQQMKGZUUHJ-UHFFFAOYSA-N 0 0 198.251 0.035 10 0 ACAERN Cn1ccc([C@@H](O)CO)c1 71495308 169046956 /nfs/dbraw/zinc/04/69/56/169046956.db2.gz RGLUXQFPBYKXDP-ZETCQYMHSA-N 0 0 141.170 0.051 10 0 ACAERN Cn1ccc([C@@H](O)CCO)c1 71495570 169046972 /nfs/dbraw/zinc/04/69/72/169046972.db2.gz ZLIGRBZIADLRDA-QMMMGPOBSA-N 0 0 155.197 0.441 10 0 ACAERN Cn1ccc(NCc2ccncn2)n1 54789569 169047008 /nfs/dbraw/zinc/04/70/08/169047008.db2.gz RLWNNFHZHFMJRA-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1ccc(NC[C@@H]2CCOC2)n1 37471921 169047018 /nfs/dbraw/zinc/04/70/18/169047018.db2.gz VPLVVENBXNGTTD-QMMMGPOBSA-N 0 0 181.239 0.869 10 0 ACAERN Cn1ccc(Cn2ncsc2=O)n1 306697353 169047045 /nfs/dbraw/zinc/04/70/45/169047045.db2.gz ZCXWSYHLRWEVDK-UHFFFAOYSA-N 0 0 196.235 0.087 10 0 ACAERN Cn1ccc([C@](C)([NH3+])CC(=O)[O-])c1 71499068 169047053 /nfs/dbraw/zinc/04/70/53/169047053.db2.gz LQZSEVQZDXBRHM-SECBINFHSA-N 0 0 182.223 0.674 10 0 ACAERN Cn1ccc(Cl)c(C=O)c1=O 82400265 169047066 /nfs/dbraw/zinc/04/70/66/169047066.db2.gz WJEMXITZNUTUQF-UHFFFAOYSA-N 0 0 171.583 0.851 10 0 ACAERN Cn1ccc(N2CCCC2=O)n1 15864752 169047070 /nfs/dbraw/zinc/04/70/70/169047070.db2.gz DAOMPUNMNCCDQH-UHFFFAOYSA-N 0 0 165.196 0.547 10 0 ACAERN Cn1ccc([C@@]2(C)NC(=O)NC2=O)c1 71506256 169047076 /nfs/dbraw/zinc/04/70/76/169047076.db2.gz MHPGHEVRQCPURI-SECBINFHSA-N 0 0 193.206 0.080 10 0 ACAERN Cn1ccc(CSc2cn[nH]n2)n1 306398427 169047081 /nfs/dbraw/zinc/04/70/81/169047081.db2.gz KZBQTQHRGSVELV-UHFFFAOYSA-N 0 0 195.251 0.831 10 0 ACAERN Cn1ccc(N2CCCC2=N)n1 37471971 169047173 /nfs/dbraw/zinc/04/71/73/169047173.db2.gz QQMWERHNOGZLDI-UHFFFAOYSA-N 0 0 164.212 0.998 10 0 ACAERN Cn1ccc2c(=O)cc[nH]c2c1=O 39319807 169047251 /nfs/dbraw/zinc/04/72/51/169047251.db2.gz IDRXIRNODDWANQ-UHFFFAOYSA-N 0 0 176.175 0.227 10 0 ACAERN Cn1ccc([C@@](C)([NH3+])CC(=O)[O-])c1 71499069 169047261 /nfs/dbraw/zinc/04/72/61/169047261.db2.gz LQZSEVQZDXBRHM-VIFPVBQESA-N 0 0 182.223 0.674 10 0 ACAERN Cn1ccc(NC[C@H]2CCOC2)n1 37471922 169047265 /nfs/dbraw/zinc/04/72/65/169047265.db2.gz VPLVVENBXNGTTD-MRVPVSSYSA-N 0 0 181.239 0.869 10 0 ACAERN Cn1ccc2cnccc2c1=O 39081400 169047423 /nfs/dbraw/zinc/04/74/23/169047423.db2.gz CTYVKNCEFYEEAL-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN Cn1ccc2nn[nH]c21 39073557 169047497 /nfs/dbraw/zinc/04/74/97/169047497.db2.gz JPQIVGLAINLXFG-UHFFFAOYSA-N 0 0 122.131 0.296 10 0 ACAERN Cn1ccc2c1ccc[n+]2[O-] 238552278 169047526 /nfs/dbraw/zinc/04/75/26/169047526.db2.gz GOUDVJGZHSVHHT-UHFFFAOYSA-N 0 0 148.165 0.812 10 0 ACAERN Cn1cccc/c1=N/C(N)=O 100230993 169047589 /nfs/dbraw/zinc/04/75/89/169047589.db2.gz FOMOLDJNYZSPJU-TWGQIWQCSA-N 0 0 151.169 0.005 10 0 ACAERN Cn1cccc1C(=O)CN 39078357 169047605 /nfs/dbraw/zinc/04/76/05/169047605.db2.gz SGOWJTQHWHRXPE-UHFFFAOYSA-N 0 0 138.170 0.167 10 0 ACAERN Cn1ccc2c1NC=N[C@H]2O 39059324 169047710 /nfs/dbraw/zinc/04/77/10/169047710.db2.gz KHZVXTNYRKTTOL-ZETCQYMHSA-N 0 0 151.169 0.279 10 0 ACAERN Cn1cccc(O)c1=N 39073794 169047755 /nfs/dbraw/zinc/04/77/55/169047755.db2.gz WANWFLXRCQGPBB-UHFFFAOYSA-N 0 0 124.143 0.210 10 0 ACAERN Cn1cccc1-c1ncc(N)nn1 77265743 169047820 /nfs/dbraw/zinc/04/78/20/169047820.db2.gz GCKNIYMUMTXUIV-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1ccc2cncn2c1=O 39079968 169047867 /nfs/dbraw/zinc/04/78/67/169047867.db2.gz JBGUSEJUSZFTII-UHFFFAOYSA-N 0 0 149.153 0.033 10 0 ACAERN Cn1ccc2ncnc-2c1 18556223 169047872 /nfs/dbraw/zinc/04/78/72/169047872.db2.gz OLLVRSDJSNWLTI-UHFFFAOYSA-N 0 0 133.154 0.920 10 0 ACAERN Cn1ccc2cncnc21 39052817 169047881 /nfs/dbraw/zinc/04/78/81/169047881.db2.gz XDTQCCMRBSYSAO-UHFFFAOYSA-N 0 0 133.154 0.968 10 0 ACAERN Cn1cccc1C(=O)CO 39214648 169047896 /nfs/dbraw/zinc/04/78/96/169047896.db2.gz NFVWFRONRCMVCC-UHFFFAOYSA-N 0 0 139.154 0.200 10 0 ACAERN Cn1cccc1C(=O)C=O 34263679 169047947 /nfs/dbraw/zinc/04/79/47/169047947.db2.gz BYFWAHHYQWIWJY-UHFFFAOYSA-N 0 0 137.138 0.407 10 0 ACAERN Cn1cccc/c1=N/C=O 100228780 169047956 /nfs/dbraw/zinc/04/79/56/169047956.db2.gz JVLKPQDCKWDYEV-FPLPWBNLSA-N 0 0 136.154 0.082 10 0 ACAERN Cn1cccc(N)c1=N 39073629 169047969 /nfs/dbraw/zinc/04/79/69/169047969.db2.gz KDFHPFKPIJASNP-UHFFFAOYSA-N 0 0 123.159 0.087 10 0 ACAERN Cn1cccc1/C=C/C(N)=O 44258320 169048101 /nfs/dbraw/zinc/04/81/01/169048101.db2.gz UWBAPJUKDLJOIC-SNAWJCMRSA-N 0 0 150.181 0.524 10 0 ACAERN Cn1cccc(C(N)=S)c1=O 82662664 169048117 /nfs/dbraw/zinc/04/81/17/169048117.db2.gz ZTNLZJACCPXGFF-UHFFFAOYSA-N 0 0 168.221 0.020 10 0 ACAERN Cn1cccc(C=O)c1=N 105576256 169048164 /nfs/dbraw/zinc/04/81/64/169048164.db2.gz RBAGOXGDBKOSJO-UHFFFAOYSA-N 0 0 136.154 0.317 10 0 ACAERN Cn1ccc2ccc[n+]([O-])c21 39050599 169048310 /nfs/dbraw/zinc/04/83/10/169048310.db2.gz AOYPPIJYDBTWLO-UHFFFAOYSA-N 0 0 148.165 0.812 10 0 ACAERN Cn1cccc1-c1nnc(CCO)o1 77277633 169048333 /nfs/dbraw/zinc/04/83/33/169048333.db2.gz FCYNFVRTEXYFSX-UHFFFAOYSA-N 0 0 193.206 0.610 10 0 ACAERN Cn1ccc2c1NC=N[C@@H]2O 39067725 169048346 /nfs/dbraw/zinc/04/83/46/169048346.db2.gz KHZVXTNYRKTTOL-SSDOTTSWSA-N 0 0 151.169 0.279 10 0 ACAERN Cn1ccc2ncccc2c1=O 39121474 169048470 /nfs/dbraw/zinc/04/84/70/169048470.db2.gz VKMYAWDAAMOFFJ-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN Cn1cccc1C(=O)N1CCCN1 307195669 169048536 /nfs/dbraw/zinc/04/85/36/169048536.db2.gz MZIKTYBNUYAJGC-UHFFFAOYSA-N 0 0 179.223 0.376 10 0 ACAERN Cn1cccc1-c1nncc(N)n1 77265738 169048683 /nfs/dbraw/zinc/04/86/83/169048683.db2.gz DAQITNADAORBJQ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1ccc2c1CC(=O)C2 39078138 169048707 /nfs/dbraw/zinc/04/87/07/169048707.db2.gz RLOIJDXYMLXMIB-UHFFFAOYSA-N 0 0 135.166 0.693 10 0 ACAERN Cn1ccc2cccn2c1=O 39074144 169048715 /nfs/dbraw/zinc/04/87/15/169048715.db2.gz LJXDWTFBCHSBMY-UHFFFAOYSA-N 0 0 148.165 0.638 10 0 ACAERN Cn1cccc1Cc1nnc(N)o1 21949803 169048927 /nfs/dbraw/zinc/04/89/27/169048927.db2.gz UOPAJPNKZOMQJA-UHFFFAOYSA-N 0 0 178.195 0.581 10 0 ACAERN Cn1ccn2cnnc12 75838504 169048939 /nfs/dbraw/zinc/04/89/39/169048939.db2.gz PXVOQIGBOIOJOK-UHFFFAOYSA-N 0 0 122.131 0.068 10 0 ACAERN Cn1cccc1[C@H](O)C(=O)NC1CC1 77295318 169049069 /nfs/dbraw/zinc/04/90/69/169049069.db2.gz OZRZKFGRFXXCGU-VIFPVBQESA-N 0 0 194.234 0.337 10 0 ACAERN Cn1cccc1CNO 82835977 169049154 /nfs/dbraw/zinc/04/91/54/169049154.db2.gz ZTAFBCPCRJRTMM-UHFFFAOYSA-N 0 0 126.159 0.504 10 0 ACAERN Cn1cccc1[C@H](N)c1cnccn1 19931067 169049318 /nfs/dbraw/zinc/04/93/18/169049318.db2.gz GEJDNOFTPIWSOU-SNVBAGLBSA-N 0 0 188.234 0.863 10 0 ACAERN Cn1cccc1CNCc1nc[nH]n1 50596060 169049344 /nfs/dbraw/zinc/04/93/44/169049344.db2.gz WDPHNQPHSKKTLB-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN Cn1cccc1[C@](C)([NH3+])CC(=O)[O-] 77269520 169049401 /nfs/dbraw/zinc/04/94/01/169049401.db2.gz KLQKMQXNLXJCLM-SECBINFHSA-N 0 0 182.223 0.674 10 0 ACAERN Cn1ccn2ccnc12 39073483 169049430 /nfs/dbraw/zinc/04/94/30/169049430.db2.gz UEDPCWPPGGOHEY-UHFFFAOYSA-N 0 0 121.143 0.673 10 0 ACAERN Cn1cccc1N 100381662 169049545 /nfs/dbraw/zinc/04/95/45/169049545.db2.gz JWUNKWDORORNKY-UHFFFAOYSA-N 0 0 96.133 0.607 10 0 ACAERN Cn1cccc1CN1CC(C)(CO)C1 334644519 169049693 /nfs/dbraw/zinc/04/96/93/169049693.db2.gz DQSFIZJWHACMMQ-UHFFFAOYSA-N 0 0 194.278 0.839 10 0 ACAERN Cn1cccc1[C@@H](N)c1cnccn1 19931065 169049769 /nfs/dbraw/zinc/04/97/69/169049769.db2.gz GEJDNOFTPIWSOU-JTQLQIEISA-N 0 0 188.234 0.863 10 0 ACAERN Cn1cccc1CCCO 44382372 169050006 /nfs/dbraw/zinc/05/00/06/169050006.db2.gz CDZLTENNSWBFTA-UHFFFAOYSA-N 0 0 139.198 0.950 10 0 ACAERN Cn1cccc1C[NH2+]CC(=O)[O-] 47854314 169050044 /nfs/dbraw/zinc/05/00/44/169050044.db2.gz CRQGKQPHWBBYQN-UHFFFAOYSA-N 0 0 168.196 0.199 10 0 ACAERN Cn1ccn2ncc(N)c12 39078212 169050083 /nfs/dbraw/zinc/05/00/83/169050083.db2.gz ZEJZJYKHHGUODC-UHFFFAOYSA-N 0 0 136.158 0.255 10 0 ACAERN Cn1ccn2ccnc2c1=O 39079948 169050089 /nfs/dbraw/zinc/05/00/89/169050089.db2.gz GDIBOOZFUGRWAF-UHFFFAOYSA-N 0 0 149.153 0.033 10 0 ACAERN Cn1cccc1NCCO 106622038 169050103 /nfs/dbraw/zinc/05/01/03/169050103.db2.gz YUTLYXVBAAEHHO-UHFFFAOYSA-N 0 0 140.186 0.429 10 0 ACAERN Cn1ccn2c(C=O)cnc12 82840169 169050127 /nfs/dbraw/zinc/05/01/27/169050127.db2.gz HZSIOJYTNABWMD-UHFFFAOYSA-N 0 0 149.153 0.485 10 0 ACAERN Cn1ccn2ncc(CO)c12 42383993 169050153 /nfs/dbraw/zinc/05/01/53/169050153.db2.gz ZCBBPGYUHUMZPP-UHFFFAOYSA-N 0 0 151.169 0.165 10 0 ACAERN Cn1cccc1CN1CN=NC1=S 77295445 169050160 /nfs/dbraw/zinc/05/01/60/169050160.db2.gz HWSWPFIBMLQLFF-UHFFFAOYSA-N 0 0 194.263 0.954 10 0 ACAERN Cn1cccc1[C@@H](O)C(=O)NC1CC1 77295320 169050180 /nfs/dbraw/zinc/05/01/80/169050180.db2.gz OZRZKFGRFXXCGU-SECBINFHSA-N 0 0 194.234 0.337 10 0 ACAERN Cn1cccc1NC(N)=O 77260216 169050214 /nfs/dbraw/zinc/05/02/14/169050214.db2.gz FOYIKKFHJWCUAQ-UHFFFAOYSA-N 0 0 139.158 0.516 10 0 ACAERN Cn1cccc1CON 39077496 169050338 /nfs/dbraw/zinc/05/03/38/169050338.db2.gz SMTMGLYBLDMAMY-UHFFFAOYSA-N 0 0 126.159 0.415 10 0 ACAERN Cn1cccc1N1C[C@H](CO)OC1=O 90697522 169050373 /nfs/dbraw/zinc/05/03/73/169050373.db2.gz VWFBCDNGYDKEIB-SSDOTTSWSA-N 0 0 196.206 0.343 10 0 ACAERN Cn1cccc1Cc1noc(CN)n1 73640835 169050408 /nfs/dbraw/zinc/05/04/08/169050408.db2.gz WUHZPZAUBJPBTP-UHFFFAOYSA-N 0 0 192.222 0.458 10 0 ACAERN Cn1cccc1[C@@](C)([NH3+])CC(=O)[O-] 77269524 169050437 /nfs/dbraw/zinc/05/04/37/169050437.db2.gz KLQKMQXNLXJCLM-VIFPVBQESA-N 0 0 182.223 0.674 10 0 ACAERN Cn1ccn2c(=O)cccc12 39079888 169050482 /nfs/dbraw/zinc/05/04/82/169050482.db2.gz BEGHKKSBJFSQAS-UHFFFAOYSA-N 0 0 148.165 0.638 10 0 ACAERN Cn1cccc1Cc1c(N)[nH][nH]c1=O 77276896 169050485 /nfs/dbraw/zinc/05/04/85/169050485.db2.gz KAMXWRAWGUZBMA-UHFFFAOYSA-N 0 0 192.222 0.627 10 0 ACAERN Cn1ccccc1=NC=O 255982024 169050488 /nfs/dbraw/zinc/05/04/88/169050488.db2.gz JVLKPQDCKWDYEV-UHFFFAOYSA-N 0 0 136.154 0.082 10 0 ACAERN Cn1ccn2c(C(C)(C)O)nnc12 75846095 169050502 /nfs/dbraw/zinc/05/05/02/169050502.db2.gz KINMGBKCDCEOOD-UHFFFAOYSA-N 0 0 180.211 0.295 10 0 ACAERN Cn1ccnc1-c1cc[nH]n1 39079838 169050693 /nfs/dbraw/zinc/05/06/93/169050693.db2.gz KFXRPFCOCNTXMZ-UHFFFAOYSA-N 0 0 148.169 0.810 10 0 ACAERN Cn1ccnc1CC[NH2+]CCC(=O)[O-] 45134414 169050919 /nfs/dbraw/zinc/05/09/19/169050919.db2.gz VDDGHDKBIDRZBO-UHFFFAOYSA-N 0 0 197.238 0.027 10 0 ACAERN Cn1ccnc1CCc1nccn1C 96347243 169051051 /nfs/dbraw/zinc/05/10/51/169051051.db2.gz JTTHRJKDBNPRQW-UHFFFAOYSA-N 0 0 190.250 0.939 10 0 ACAERN Cn1ccnc1C(=O)NC(C)(C)C 75908635 169051085 /nfs/dbraw/zinc/05/10/85/169051085.db2.gz XFINXKBFPOQDIW-UHFFFAOYSA-N 0 0 181.239 0.948 10 0 ACAERN Cn1ccnc1CNCc1cn[nH]c1 51923921 169051298 /nfs/dbraw/zinc/05/12/98/169051298.db2.gz BLLZBUAJGXANJJ-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN Cn1ccnc1-n1ccc(N)n1 50607159 169051343 /nfs/dbraw/zinc/05/13/43/169051343.db2.gz NUGFFIJYTIWTNL-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN Cn1ccnc1N1CCC(=O)CC1 50605469 169051430 /nfs/dbraw/zinc/05/14/30/169051430.db2.gz BSYSZQQNVHGHPD-UHFFFAOYSA-N 0 0 179.223 0.589 10 0 ACAERN Cn1ccnc1C(=O)NC1CC1 75908078 169051447 /nfs/dbraw/zinc/05/14/47/169051447.db2.gz LITWZQGUAGLNON-UHFFFAOYSA-N 0 0 165.196 0.312 10 0 ACAERN Cn1ccnc1NC(=O)c1cn[nH]c1 307061249 169051484 /nfs/dbraw/zinc/05/14/84/169051484.db2.gz FCGXEDIHZVJVPZ-UHFFFAOYSA-N 0 0 191.194 0.396 10 0 ACAERN Cn1ccnc1N1CC[C@H](CO)C1 51886497 169051577 /nfs/dbraw/zinc/05/15/77/169051577.db2.gz CXNHWBYYTKEZOR-QMMMGPOBSA-N 0 0 181.239 0.239 10 0 ACAERN Cn1ccnc1Cc1nccn1C 34179700 169051589 /nfs/dbraw/zinc/05/15/89/169051589.db2.gz AXJPGQWLRSRHIW-UHFFFAOYSA-N 0 0 176.223 0.744 10 0 ACAERN Cn1ccnc1CN1CCC(=O)CC1 36804659 169051601 /nfs/dbraw/zinc/05/16/01/169051601.db2.gz HZPOGNDJGSGKIK-UHFFFAOYSA-N 0 0 193.250 0.585 10 0 ACAERN Cn1ccnc1C(=O)c1cc[nH]c1 82529333 169051628 /nfs/dbraw/zinc/05/16/28/169051628.db2.gz JHKXLLWFJQAZCJ-UHFFFAOYSA-N 0 0 175.191 0.979 10 0 ACAERN Cn1ccnc1Cc1ncc[nH]1 82733964 169051643 /nfs/dbraw/zinc/05/16/43/169051643.db2.gz VCYRVGZFQWKLLY-UHFFFAOYSA-N 0 0 162.196 0.734 10 0 ACAERN Cn1ccnc1C[C@H](N)C(F)(F)F 82388465 169051672 /nfs/dbraw/zinc/05/16/72/169051672.db2.gz DZXOWBXTIRCMDE-YFKPBYRVSA-N 0 0 193.172 0.852 10 0 ACAERN Cn1ccnc1CNCc1cc[nH]n1 51924086 169051769 /nfs/dbraw/zinc/05/17/69/169051769.db2.gz SSTAUQMEELIRLI-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN Cn1cc[nH+]c1NCCC(=O)[O-] 50605044 169051808 /nfs/dbraw/zinc/05/18/08/169051808.db2.gz OIZIMWFFEKZIKB-UHFFFAOYSA-N 0 0 169.184 0.307 10 0 ACAERN Cn1ccnc1CC(=O)N1CCCC1 38804725 169051845 /nfs/dbraw/zinc/05/18/45/169051845.db2.gz QIYLJEOUVVKWSP-UHFFFAOYSA-N 0 0 193.250 0.585 10 0 ACAERN Cn1ccnc(NCCF)c1=O 306412367 169051927 /nfs/dbraw/zinc/05/19/27/169051927.db2.gz ZWUGXVJLBGZKOI-UHFFFAOYSA-N 0 0 171.175 0.162 10 0 ACAERN Cn1cc[nH+]c1NC(C)(C)C(=O)[O-] 50605182 169052027 /nfs/dbraw/zinc/05/20/27/169052027.db2.gz WARAVOSZDQFSRX-UHFFFAOYSA-N 0 0 183.211 0.695 10 0 ACAERN Cn1ccnc1-n1cc(N)cn1 50607151 169052035 /nfs/dbraw/zinc/05/20/35/169052035.db2.gz IEXJABKPGWWMTI-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN Cn1ccnc1CN1CC(F)C1 306571555 169052043 /nfs/dbraw/zinc/05/20/43/169052043.db2.gz OEDZTZYJQYLUHN-UHFFFAOYSA-N 0 0 169.203 0.574 10 0 ACAERN Cn1ccnc1C[C@@H]1CO1 19141551 169052063 /nfs/dbraw/zinc/05/20/63/169052063.db2.gz KLTBCJDVAGBADC-ZCFIWIBFSA-N 0 0 138.170 0.361 10 0 ACAERN Cn1ccnc1C[C@H]1CO1 19141554 169052138 /nfs/dbraw/zinc/05/21/38/169052138.db2.gz KLTBCJDVAGBADC-LURJTMIESA-N 0 0 138.170 0.361 10 0 ACAERN Cn1ccnc1N=O 5116728 169052385 /nfs/dbraw/zinc/05/23/85/169052385.db2.gz DQGMASZUGMDEFA-UHFFFAOYSA-N 0 0 111.104 0.818 10 0 ACAERN Cn1ccnc1C[C@@H](N)C(F)(F)F 82388466 169052477 /nfs/dbraw/zinc/05/24/77/169052477.db2.gz DZXOWBXTIRCMDE-RXMQYKEDSA-N 0 0 193.172 0.852 10 0 ACAERN Cn1ccnc(N[C@@H]2CC2(C)C)c1=O 61752193 169052491 /nfs/dbraw/zinc/05/24/91/169052491.db2.gz RTCWLRORCSKOOW-SSDOTTSWSA-N 0 0 193.250 0.991 10 0 ACAERN Cn1ccnc1CN1CCCO1 307307960 169052561 /nfs/dbraw/zinc/05/25/61/169052561.db2.gz ZLPDCJMQUXBPKD-UHFFFAOYSA-N 0 0 167.212 0.557 10 0 ACAERN Cn1ccnc1N1CC[C@@H](CO)C1 51886498 169052623 /nfs/dbraw/zinc/05/26/23/169052623.db2.gz CXNHWBYYTKEZOR-MRVPVSSYSA-N 0 0 181.239 0.239 10 0 ACAERN Cn1ccnc1CNc1cncnc1 82711463 169052719 /nfs/dbraw/zinc/05/27/19/169052719.db2.gz QWLSCBFUHLVTQR-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cc[nH+]c1NCCCC(=O)[O-] 50605047 169052861 /nfs/dbraw/zinc/05/28/61/169052861.db2.gz YJVJDUSPWOVLNF-UHFFFAOYSA-N 0 0 183.211 0.697 10 0 ACAERN Cn1ccnc1CNc1cn[nH]c1 51921491 169052884 /nfs/dbraw/zinc/05/28/84/169052884.db2.gz AIEXTRYLQMOTNT-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN Cn1ccnc1CN1CCSCC1 334736680 169052920 /nfs/dbraw/zinc/05/29/20/169052920.db2.gz JDUBHDRNVQKLQQ-UHFFFAOYSA-N 0 0 197.307 0.969 10 0 ACAERN COCCCN(C)C(=O)N(C)C 136281577 343978979 /nfs/dbraw/zinc/97/89/79/343978979.db2.gz DWAWYUTYNMASBE-UHFFFAOYSA-N 0 0 174.244 0.636 10 0 ACAERN Cn1cnc(C(=O)N[C@H]2CC23CC3)c1 335114008 169053109 /nfs/dbraw/zinc/05/31/09/169053109.db2.gz KDIHNZNQEPQKNJ-QMMMGPOBSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1cnc(-c2cnccn2)n1 73823376 169053152 /nfs/dbraw/zinc/05/31/52/169053152.db2.gz MQBZTIXNJYGJDE-UHFFFAOYSA-N 0 0 161.168 0.272 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cccnc1 11848569 169053184 /nfs/dbraw/zinc/05/31/84/169053184.db2.gz RHSOBDCHUOXJRO-VIFPVBQESA-N 0 0 188.234 0.863 10 0 ACAERN Cn1cnc(C(=O)N[C@@H]2CC2(C)C)n1 335301556 169053297 /nfs/dbraw/zinc/05/32/97/169053297.db2.gz OVIOQEXCHVTNEJ-ZCFIWIBFSA-N 0 0 194.238 0.343 10 0 ACAERN Cn1cnc(C(N)=S)c1 83339489 169053301 /nfs/dbraw/zinc/05/33/01/169053301.db2.gz WBVHDGHKCOUFQP-UHFFFAOYSA-N 0 0 141.199 0.054 10 0 ACAERN Cn1ccnc1[C@H](N)c1cn[nH]c1 62779806 169053449 /nfs/dbraw/zinc/05/34/49/169053449.db2.gz WWCMFOASGMCLBT-SSDOTTSWSA-N 0 0 177.211 0.191 10 0 ACAERN Cn1ccnc1NO 167052186 169053469 /nfs/dbraw/zinc/05/34/69/169053469.db2.gz JGBXVJJQHDVDQC-UHFFFAOYSA-N 0 0 113.120 0.221 10 0 ACAERN Cn1ccnc1[C@H](N)c1ccncc1 11848572 169053522 /nfs/dbraw/zinc/05/35/22/169053522.db2.gz UKGAOZDBXXHNGX-SECBINFHSA-N 0 0 188.234 0.863 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ccncc1 11848571 169053531 /nfs/dbraw/zinc/05/35/31/169053531.db2.gz UKGAOZDBXXHNGX-VIFPVBQESA-N 0 0 188.234 0.863 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cc[nH]n1 62779809 169053638 /nfs/dbraw/zinc/05/36/38/169053638.db2.gz VCHKBQNNPFEQTC-ZETCQYMHSA-N 0 0 177.211 0.191 10 0 ACAERN Cn1cnc(-c2nc(CO)c[nH]2)c1 145265403 169053785 /nfs/dbraw/zinc/05/37/85/169053785.db2.gz CEIDGXFRQRHYJO-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN Cn1ccnc1S[C@@H]1CCNC1=O 307466143 169053831 /nfs/dbraw/zinc/05/38/31/169053831.db2.gz AOAAGOVHZPFTIO-ZCFIWIBFSA-N 0 0 197.263 0.401 10 0 ACAERN Cn1cnc(=O)n1Cc1ccccc1 335748557 169053888 /nfs/dbraw/zinc/05/38/88/169053888.db2.gz JBPBGDXSIRLSOP-UHFFFAOYSA-N 0 0 189.218 0.630 10 0 ACAERN Cn1ccnc1[C@H](N)c1cccnc1 11848570 169053971 /nfs/dbraw/zinc/05/39/71/169053971.db2.gz RHSOBDCHUOXJRO-SECBINFHSA-N 0 0 188.234 0.863 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cscn1 62361795 169054007 /nfs/dbraw/zinc/05/40/07/169054007.db2.gz VBERQVXADJLZLE-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cc[nH+]c1N[C@@H](C(=O)[O-])C1CC1 54505865 169054012 /nfs/dbraw/zinc/05/40/12/169054012.db2.gz QAYYJGVDOFWOPO-SSDOTTSWSA-N 0 0 195.222 0.695 10 0 ACAERN Cn1ccnc1[S@@](C)=O 33495556 169054018 /nfs/dbraw/zinc/05/40/18/169054018.db2.gz SYZHBDIUGGHYNU-VIFPVBQESA-N 0 0 144.199 0.158 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cn[nH]c1 62779807 169054118 /nfs/dbraw/zinc/05/41/18/169054118.db2.gz WWCMFOASGMCLBT-ZETCQYMHSA-N 0 0 177.211 0.191 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ccccn1 11848567 169054147 /nfs/dbraw/zinc/05/41/47/169054147.db2.gz GRWJXZCLOXSMAL-VIFPVBQESA-N 0 0 188.234 0.863 10 0 ACAERN Cn1cnc(-c2cccnc2N)n1 75565302 169054178 /nfs/dbraw/zinc/05/41/78/169054178.db2.gz OISHLXSQMBDXTJ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1ccnc1[C@H](N)c1cc[nH]n1 62779808 169054269 /nfs/dbraw/zinc/05/42/69/169054269.db2.gz VCHKBQNNPFEQTC-SSDOTTSWSA-N 0 0 177.211 0.191 10 0 ACAERN Cn1cnc(C(=O)N[C@H]2CC23CC3)n1 335549685 169054283 /nfs/dbraw/zinc/05/42/83/169054283.db2.gz OPICNHSLIOENQU-LURJTMIESA-N 0 0 192.222 0.097 10 0 ACAERN Cn1ccnc1[C@H](O)c1ccncc1 41048374 169054328 /nfs/dbraw/zinc/05/43/28/169054328.db2.gz ITJSBFLHAVFSBG-SECBINFHSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cnc(C(=O)N[C@@H]2CC23CC3)n1 335549686 169054364 /nfs/dbraw/zinc/05/43/64/169054364.db2.gz OPICNHSLIOENQU-ZCFIWIBFSA-N 0 0 192.222 0.097 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cnccn1 11735765 169054380 /nfs/dbraw/zinc/05/43/80/169054380.db2.gz CWQGXSNMVHZEGJ-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccnc1[Si](C)(C)C 195758741 169054402 /nfs/dbraw/zinc/05/44/02/169054402.db2.gz UAYUBMFLEZJDIE-UHFFFAOYSA-N 0 0 154.289 0.965 10 0 ACAERN Cn1ccnc1[C@H](N)c1cscn1 62361791 169054408 /nfs/dbraw/zinc/05/44/08/169054408.db2.gz VBERQVXADJLZLE-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1ccnc1[C@H]1COCCN1 82852931 169054449 /nfs/dbraw/zinc/05/44/49/169054449.db2.gz SZALZLGAPRSGHA-SSDOTTSWSA-N 0 0 167.212 0.081 10 0 ACAERN Cn1ccnc1[C@@H]1COCCN1 82852930 169054456 /nfs/dbraw/zinc/05/44/56/169054456.db2.gz SZALZLGAPRSGHA-ZETCQYMHSA-N 0 0 167.212 0.081 10 0 ACAERN Cn1ccnc1Sc1c[nH]nc1N 40999469 169054475 /nfs/dbraw/zinc/05/44/75/169054475.db2.gz OPJLRXJBBBKKHN-UHFFFAOYSA-N 0 0 195.251 0.877 10 0 ACAERN Cn1cnc(C(=O)N[C@@H]2CC2(C)C)c1 334230659 169054492 /nfs/dbraw/zinc/05/44/92/169054492.db2.gz KCMCKVKEQUPREP-MRVPVSSYSA-N 0 0 193.250 0.948 10 0 ACAERN Cn1ccnc1[C@H](N)c1cnccn1 11735766 169054509 /nfs/dbraw/zinc/05/45/09/169054509.db2.gz CWQGXSNMVHZEGJ-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccnc1[C@H](N)c1ccccn1 11848568 169054591 /nfs/dbraw/zinc/05/45/91/169054591.db2.gz GRWJXZCLOXSMAL-SECBINFHSA-N 0 0 188.234 0.863 10 0 ACAERN Cn1cnc(C(=O)N[C@@H]2CC23CC3)c1 335113982 169054600 /nfs/dbraw/zinc/05/46/00/169054600.db2.gz KDIHNZNQEPQKNJ-MRVPVSSYSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1ccnc1[C@@H](O)c1ccncc1 41048375 169054616 /nfs/dbraw/zinc/05/46/16/169054616.db2.gz ITJSBFLHAVFSBG-VIFPVBQESA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cnc(-c2nc(C=O)c[nH]2)c1 74308234 169054678 /nfs/dbraw/zinc/05/46/78/169054678.db2.gz FZSCJCLZBKEIEQ-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN Cn1ccnc1S[C@H]1CCNC1=O 307466142 169054706 /nfs/dbraw/zinc/05/47/06/169054706.db2.gz AOAAGOVHZPFTIO-LURJTMIESA-N 0 0 197.263 0.401 10 0 ACAERN Cn1ccnc1[S@](C)=O 33495557 169054749 /nfs/dbraw/zinc/05/47/49/169054749.db2.gz SYZHBDIUGGHYNU-SECBINFHSA-N 0 0 144.199 0.158 10 0 ACAERN Cn1cc[nH+]c1N[C@H](C(=O)[O-])C1CC1 54505862 169054760 /nfs/dbraw/zinc/05/47/60/169054760.db2.gz QAYYJGVDOFWOPO-ZETCQYMHSA-N 0 0 195.222 0.695 10 0 ACAERN Cn1cnc2cc(C(=O)C=O)ccc21 77273981 169054862 /nfs/dbraw/zinc/05/48/62/169054862.db2.gz HACWKTMDXDXSBY-UHFFFAOYSA-N 0 0 188.186 0.955 10 0 ACAERN Cn1cnc2c1CC[C@H](O)C2 76087243 169054870 /nfs/dbraw/zinc/05/48/70/169054870.db2.gz NPMCVIIWRWJRHE-LURJTMIESA-N 0 0 152.197 0.270 10 0 ACAERN Cn1cnc2c1CCC2 39073550 169054904 /nfs/dbraw/zinc/05/49/04/169054904.db2.gz BLUUHKFIOWPMKS-UHFFFAOYSA-N 0 0 122.171 0.909 10 0 ACAERN Cn1cnc2c(N)noc21 18740635 169054945 /nfs/dbraw/zinc/05/49/45/169054945.db2.gz UEGWGECMWXYOTQ-UHFFFAOYSA-N 0 0 138.130 0.144 10 0 ACAERN Cn1cnc(N)c1Br 98103145 169055085 /nfs/dbraw/zinc/05/50/85/169055085.db2.gz UJMWDYXKESMABB-UHFFFAOYSA-N 0 0 176.017 0.765 10 0 ACAERN Cn1cnc2c(NO)ncnc21 5758661 169055276 /nfs/dbraw/zinc/05/52/76/169055276.db2.gz ODJDQMHTJOZHFO-UHFFFAOYSA-N 0 0 165.156 0.164 10 0 ACAERN Cn1cnc2c1CCC[C@H]2CO 76087464 169055298 /nfs/dbraw/zinc/05/52/98/169055298.db2.gz GGULOJLICBAVFX-ZETCQYMHSA-N 0 0 166.224 0.832 10 0 ACAERN Cn1cnc2c(N)nccc21 82408747 169055398 /nfs/dbraw/zinc/05/53/98/169055398.db2.gz DFKHYTGKBCFLGL-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN Cn1cnc(C=O)c1C=O 19053564 169055441 /nfs/dbraw/zinc/05/54/41/169055441.db2.gz KWSYFRKCPIVBAE-UHFFFAOYSA-N 0 0 138.126 0.045 10 0 ACAERN Cn1cnc2cc(CC(N)=O)ccc21 82588276 169055536 /nfs/dbraw/zinc/05/55/36/169055536.db2.gz BHERPQKGFPNMDZ-UHFFFAOYSA-N 0 0 189.218 0.601 10 0 ACAERN Cn1cnc(=S)[nH]1 34477253 169055579 /nfs/dbraw/zinc/05/55/79/169055579.db2.gz FTERHQFTRLXWDG-UHFFFAOYSA-N 0 0 115.161 0.104 10 0 ACAERN Cn1cnc2c1CCCC2=O 82408411 169055795 /nfs/dbraw/zinc/05/57/95/169055795.db2.gz QYRZDANABWMUDR-UHFFFAOYSA-N 0 0 150.181 0.939 10 0 ACAERN Cn1cnc(C=O)c1Br 75578938 169055889 /nfs/dbraw/zinc/05/58/89/169055889.db2.gz ILJUTSUIJWMWMY-UHFFFAOYSA-N 0 0 189.012 0.995 10 0 ACAERN Cn1cnc2c1C(=O)CCC2 82408409 169055928 /nfs/dbraw/zinc/05/59/28/169055928.db2.gz ZCQOHWJGOXGICW-UHFFFAOYSA-N 0 0 150.181 0.939 10 0 ACAERN Cn1cnc2c(SO)ncnc21 29310417 169055930 /nfs/dbraw/zinc/05/59/30/169055930.db2.gz GAGKRRXGSQGRLE-UHFFFAOYSA-N 0 0 182.208 0.928 10 0 ACAERN Cn1cnc2c(=NN)[nH]ccc21 3188059 169055968 /nfs/dbraw/zinc/05/59/68/169055968.db2.gz FSTBYMKRQVXZJG-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN Cn1cnc(CC(N)=S)c1 39080676 169056130 /nfs/dbraw/zinc/05/61/30/169056130.db2.gz IAPJRLQZKFTVEH-UHFFFAOYSA-N 0 0 155.226 0.249 10 0 ACAERN Cn1cnc(N)c2ccnc1-2 104637813 169056192 /nfs/dbraw/zinc/05/61/92/169056192.db2.gz SNBXPRWTKZJKKB-UHFFFAOYSA-N 0 0 148.169 0.502 10 0 ACAERN Cn1cnc2c(S)n[nH]c(=S)c21 104835326 169056229 /nfs/dbraw/zinc/05/62/29/169056229.db2.gz WQQGADNNJSYWDJ-UHFFFAOYSA-N 0 0 198.276 0.941 10 0 ACAERN Cn1cnc2[nH]c(=O)[nH]c(=S)c21 1613619 169056255 /nfs/dbraw/zinc/05/62/55/169056255.db2.gz BVJKWTIGJVUGCY-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN Cn1cnc2c1CCC[C@@H]2O 76087415 169056258 /nfs/dbraw/zinc/05/62/58/169056258.db2.gz SCPDNCZESVRHFK-ZETCQYMHSA-N 0 0 152.197 0.790 10 0 ACAERN Cn1cnc2c(N)nsc21 82407055 169056284 /nfs/dbraw/zinc/05/62/84/169056284.db2.gz YIBOCGZUHOKPAF-UHFFFAOYSA-N 0 0 154.198 0.612 10 0 ACAERN Cn1cnc2c1[C@@H](CO)CCC2 76087471 169056311 /nfs/dbraw/zinc/05/63/11/169056311.db2.gz HKJFRMFHTSOZRI-SSDOTTSWSA-N 0 0 166.224 0.832 10 0 ACAERN Cn1cnc2c(O)ccc(O)c21 95922709 169056322 /nfs/dbraw/zinc/05/63/22/169056322.db2.gz ZTENTJNRKHDCMC-UHFFFAOYSA-N 0 0 164.164 0.985 10 0 ACAERN Cn1cnc2c(N)ccnc21 84238915 169056328 /nfs/dbraw/zinc/05/63/28/169056328.db2.gz NVQSNCFXEXRQHR-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN Cn1cnc2c1CC[C@@H](O)C2 76087244 169056390 /nfs/dbraw/zinc/05/63/90/169056390.db2.gz NPMCVIIWRWJRHE-ZCFIWIBFSA-N 0 0 152.197 0.270 10 0 ACAERN Cn1cnc2c1[C@H](CO)CCC2 76087469 169056484 /nfs/dbraw/zinc/05/64/84/169056484.db2.gz HKJFRMFHTSOZRI-ZETCQYMHSA-N 0 0 166.224 0.832 10 0 ACAERN Cn1cnc2c1CNC2 82411592 169056499 /nfs/dbraw/zinc/05/64/99/169056499.db2.gz RBUWUIIKUUSVJE-UHFFFAOYSA-N 0 0 123.159 0.023 10 0 ACAERN Cn1cnc2c1CCC[C@@H]2CO 76087461 169056552 /nfs/dbraw/zinc/05/65/52/169056552.db2.gz GGULOJLICBAVFX-SSDOTTSWSA-N 0 0 166.224 0.832 10 0 ACAERN Cn1cnc2cc(C(=O)CN)ccc21 74368001 169056687 /nfs/dbraw/zinc/05/66/87/169056687.db2.gz ODXOXCCZQLJCRI-UHFFFAOYSA-N 0 0 189.218 0.715 10 0 ACAERN Cn1cnc2[nH]cc(C=O)c21 28231122 169056752 /nfs/dbraw/zinc/05/67/52/169056752.db2.gz NBVYANKPTDYOQX-UHFFFAOYSA-N 0 0 149.153 0.714 10 0 ACAERN Cn1cnc2c1CC[NH2+][C@H]2CC(=O)[O-] 82386650 169056763 /nfs/dbraw/zinc/05/67/63/169056763.db2.gz KZJKWSWMRCCVLM-LURJTMIESA-N 0 0 195.222 0.082 10 0 ACAERN Cn1cnc2c1CCC[C@H]2O 76087418 169056777 /nfs/dbraw/zinc/05/67/77/169056777.db2.gz SCPDNCZESVRHFK-SSDOTTSWSA-N 0 0 152.197 0.790 10 0 ACAERN Cn1cnc2c(c1=O)CCS2 95935367 169056814 /nfs/dbraw/zinc/05/68/14/169056814.db2.gz YHCODCHIFDFDFP-UHFFFAOYSA-N 0 0 168.221 0.429 10 0 ACAERN Cn1cnc2c1CC[NH2+][C@@H]2CC(=O)[O-] 82386649 169056820 /nfs/dbraw/zinc/05/68/20/169056820.db2.gz KZJKWSWMRCCVLM-ZCFIWIBFSA-N 0 0 195.222 0.082 10 0 ACAERN Cn1cnn(C)c1=S 3619539 169057147 /nfs/dbraw/zinc/05/71/47/169057147.db2.gz IOVAEPYUPBLCKS-UHFFFAOYSA-N 0 0 129.188 0.488 10 0 ACAERN Cn1cnc2cc[nH]c(=O)c21 82408662 169057194 /nfs/dbraw/zinc/05/71/94/169057194.db2.gz FHXVSKDXEZNMRM-UHFFFAOYSA-N 0 0 149.153 0.262 10 0 ACAERN Cn1cnc2nc(Cl)nc-2c1N 75576358 169057243 /nfs/dbraw/zinc/05/72/43/169057243.db2.gz GWOABKUSUMEOKE-UHFFFAOYSA-N 0 0 183.602 0.551 10 0 ACAERN Cn1cncc1C1=NC1 39073505 169057303 /nfs/dbraw/zinc/05/73/03/169057303.db2.gz SEXAQZQNSWHWMK-UHFFFAOYSA-N 0 0 121.143 0.223 10 0 ACAERN Cn1cncc1C1OCCO1 44230022 169057373 /nfs/dbraw/zinc/05/73/73/169057373.db2.gz FPZYEKYQKDCXQS-UHFFFAOYSA-N 0 0 154.169 0.466 10 0 ACAERN Cn1cncc1[C@H]1COCCN1 82852939 169057379 /nfs/dbraw/zinc/05/73/79/169057379.db2.gz UPEALORJIARQFG-SSDOTTSWSA-N 0 0 167.212 0.081 10 0 ACAERN Cn1cnnc1-c1ccc(N)cc1O 54497562 169057416 /nfs/dbraw/zinc/05/74/16/169057416.db2.gz DWCCSHNIYNRTFZ-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN Cn1cnn(C2CCCC2)c1=O 334141198 169057440 /nfs/dbraw/zinc/05/74/40/169057440.db2.gz FELKWSIEWBNRJU-UHFFFAOYSA-N 0 0 167.212 0.697 10 0 ACAERN Cn1cncc1C(N)=S 39078867 169057457 /nfs/dbraw/zinc/05/74/57/169057457.db2.gz VVTXXHPOVQIFAV-UHFFFAOYSA-N 0 0 141.199 0.054 10 0 ACAERN Cn1cnn(C(C)(C)C)c1=O 307047804 169057479 /nfs/dbraw/zinc/05/74/79/169057479.db2.gz BNQKVZVYVQCXNQ-UHFFFAOYSA-N 0 0 155.201 0.337 10 0 ACAERN Cn1cnnc1C(=O)C(F)(F)F 75855154 169057515 /nfs/dbraw/zinc/05/75/15/169057515.db2.gz INYCXGHWZCBXJB-UHFFFAOYSA-N 0 0 179.101 0.560 10 0 ACAERN Cn1cncc1CN1CC(F)C1 306506033 169057604 /nfs/dbraw/zinc/05/76/04/169057604.db2.gz UXHKBFIHDARQIM-UHFFFAOYSA-N 0 0 169.203 0.574 10 0 ACAERN Cn1cnnc1-c1csc(N)n1 55189624 169057645 /nfs/dbraw/zinc/05/76/45/169057645.db2.gz YNRGPXUPEIRNEN-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cn1cnc2ncncc21 1654213 169057647 /nfs/dbraw/zinc/05/76/47/169057647.db2.gz RRAYVESVMOMOEM-UHFFFAOYSA-N 0 0 134.142 0.363 10 0 ACAERN Cn1cnc2ncnc-2c1 18556229 169057694 /nfs/dbraw/zinc/05/76/94/169057694.db2.gz HOQHWHPHNGJCIX-UHFFFAOYSA-N 0 0 134.142 0.315 10 0 ACAERN Cn1cnc2ccc(=O)ccc21 39401099 169057716 /nfs/dbraw/zinc/05/77/16/169057716.db2.gz JZNIUNGMKKFXAQ-UHFFFAOYSA-N 0 0 160.176 0.934 10 0 ACAERN Cn1cnc2cc[nH]c2c1=O 34115272 169057740 /nfs/dbraw/zinc/05/77/40/169057740.db2.gz ZVIUAUKJGGJPND-UHFFFAOYSA-N 0 0 149.153 0.262 10 0 ACAERN Cn1cncc1/C=C/CO 39078389 169057743 /nfs/dbraw/zinc/05/77/43/169057743.db2.gz YVUFMVOMUVLUSN-NSCUHMNNSA-N 0 0 138.170 0.426 10 0 ACAERN Cn1cncc1C(=O)N[C@@H]1CC12CC2 335513755 169057747 /nfs/dbraw/zinc/05/77/47/169057747.db2.gz UPNHPMLPERDUMH-MRVPVSSYSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1cnnc1-c1ccccn1 38873487 169057748 /nfs/dbraw/zinc/05/77/48/169057748.db2.gz KYXLWKCWWJJLLX-UHFFFAOYSA-N 0 0 160.180 0.877 10 0 ACAERN Cn1cnc2sncc(=O)c21 5385 169057759 /nfs/dbraw/zinc/05/77/59/169057759.db2.gz HWAONCBVRRROEO-UHFFFAOYSA-N 0 0 167.193 0.390 10 0 ACAERN Cn1cnc2[nH]cnc2c1=O 101869557 169057811 /nfs/dbraw/zinc/05/78/11/169057811.db2.gz JWVQLFKXYDKWGT-UHFFFAOYSA-N 0 0 150.141 0.021 10 0 ACAERN Cn1cnc2cc(N)c(N)cc2c1=O 75579660 169057852 /nfs/dbraw/zinc/05/78/52/169057852.db2.gz HEOGNYCMCZSSHY-UHFFFAOYSA-N 0 0 190.206 0.098 10 0 ACAERN Cn1cncc1C(=O)N[C@@H]1CC1(C)C 335817620 169057914 /nfs/dbraw/zinc/05/79/14/169057914.db2.gz SKBXKONNWIPMAB-MRVPVSSYSA-N 0 0 193.250 0.948 10 0 ACAERN Cn1cncc1[C@@H]1COCCN1 82852938 169058059 /nfs/dbraw/zinc/05/80/59/169058059.db2.gz UPEALORJIARQFG-ZETCQYMHSA-N 0 0 167.212 0.081 10 0 ACAERN Cn1cnc2ccnc(N)c21 82408746 169058189 /nfs/dbraw/zinc/05/81/89/169058189.db2.gz ZZXVDXYDKUMGBC-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN Cn1cnnc1-c1cccnc1 75838463 169058223 /nfs/dbraw/zinc/05/82/23/169058223.db2.gz IXMXKCHTOOMTAD-UHFFFAOYSA-N 0 0 160.180 0.877 10 0 ACAERN Cn1cnc2cncnc21 6072447 169058264 /nfs/dbraw/zinc/05/82/64/169058264.db2.gz VRZWCYZJGUYTKU-UHFFFAOYSA-N 0 0 134.142 0.363 10 0 in-vitro ACAERN Cn1cnc2cccc(C(N)=O)c21 306813138 169058384 /nfs/dbraw/zinc/05/83/84/169058384.db2.gz BJOAWOSSZCIBIP-UHFFFAOYSA-N 0 0 175.191 0.672 10 0 ACAERN Cn1cncc1C(=O)N[C@H]1CC12CC2 335513758 169058473 /nfs/dbraw/zinc/05/84/73/169058473.db2.gz UPNHPMLPERDUMH-QMMMGPOBSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1cnc2cc(NN)ccc21 39081608 169058485 /nfs/dbraw/zinc/05/84/85/169058485.db2.gz KNZMODSCSZAFBE-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN Cn1cnc2cc(NCCO)ccc21 77276247 169058556 /nfs/dbraw/zinc/05/85/56/169058556.db2.gz IGGYHAJEQZQKLD-UHFFFAOYSA-N 0 0 191.234 0.978 10 0 ACAERN Cn1cnc2nc(Cl)nc(NN)c21 17148436 169058594 /nfs/dbraw/zinc/05/85/94/169058594.db2.gz DSBMZQSBWWASSE-UHFFFAOYSA-N 0 0 198.617 0.302 10 0 ACAERN Cn1cncc1CN1OCCC1=O 5245 169058725 /nfs/dbraw/zinc/05/87/25/169058725.db2.gz XQLFKJADWCNQRC-UHFFFAOYSA-N 0 0 181.195 0.084 10 0 ACAERN Cn1cncc2ccnc1-2 100228450 169058748 /nfs/dbraw/zinc/05/87/48/169058748.db2.gz LBJKINSTSXVEJB-UHFFFAOYSA-N 0 0 133.154 0.920 10 0 ACAERN Cn1cnc2ncc(N)cc21 82408749 169058776 /nfs/dbraw/zinc/05/87/76/169058776.db2.gz PRRMFMOBLPNVCU-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN Cn1cnnc1-c1ccc(N)c(O)c1 54497413 169058840 /nfs/dbraw/zinc/05/88/40/169058840.db2.gz UYMLUXVWZDPGLH-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN Cn1cnc2nc(=S)[nH]c(N)c21 33882453 169058862 /nfs/dbraw/zinc/05/88/62/169058862.db2.gz PHARJWGRHPDCIU-UHFFFAOYSA-N 0 0 181.224 0.608 10 0 ACAERN Cn1cnc2nccc-2c1N 100182661 169058866 /nfs/dbraw/zinc/05/88/66/169058866.db2.gz KEAKHQMMNOCKBY-UHFFFAOYSA-N 0 0 148.169 0.502 10 0 ACAERN Cn1cnnc1Cn1cccc1C=O 50421894 169059007 /nfs/dbraw/zinc/05/90/07/169059007.db2.gz ZKBVHGNXFLRYJH-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN Cn1nc(-c2ccccc2)nc1NN 75579201 169059019 /nfs/dbraw/zinc/05/90/19/169059019.db2.gz BBUXCMWSNBUPDK-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cn1cnnc1[C@@H](O)c1ccccc1 75870513 169059027 /nfs/dbraw/zinc/05/90/27/169059027.db2.gz WXPOOJYFSNWUGN-VIFPVBQESA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cnnc1S[C@H]1CCC[C@@H]1O 37489720 169059039 /nfs/dbraw/zinc/05/90/39/169059039.db2.gz BLXBZWFPRKOATR-BQBZGAKWSA-N 0 0 199.279 0.821 10 0 ACAERN Cn1cnnc1Cc1ccccc1N 54497339 169059077 /nfs/dbraw/zinc/05/90/77/169059077.db2.gz PQCPKYFPFQHRKY-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1nc(C(=O)CN)c2ccccc21 82881219 169059144 /nfs/dbraw/zinc/05/91/44/169059144.db2.gz WWFHIKZWRBITCM-UHFFFAOYSA-N 0 0 189.218 0.715 10 0 ACAERN Cn1cnnc1C1(O)CCCC1 75846850 169059155 /nfs/dbraw/zinc/05/91/55/169059155.db2.gz OLMVOINFARZXAK-UHFFFAOYSA-N 0 0 167.212 0.577 10 0 ACAERN Cn1cnnc1CNCC(F)(F)F 50418121 169059165 /nfs/dbraw/zinc/05/91/65/169059165.db2.gz CXHAWDTWUNDKKC-UHFFFAOYSA-N 0 0 194.160 0.467 10 0 ACAERN Cn1nc(C(=O)[O-])c2c1CCC[C@@H]2[NH3+] 82825993 169059195 /nfs/dbraw/zinc/05/91/95/169059195.db2.gz BQLVMJQQPRLUCN-YFKPBYRVSA-N 0 0 195.222 0.454 10 0 ACAERN Cn1nc(-c2ccccc2O)oc1=O 75580497 169059273 /nfs/dbraw/zinc/05/92/73/169059273.db2.gz QTRHUIXNVGQTSQ-UHFFFAOYSA-N 0 0 192.174 0.746 10 0 ACAERN Cn1cnnc1[C@H](O)c1ccncc1 75871230 169059315 /nfs/dbraw/zinc/05/93/15/169059315.db2.gz ZEGNBFWLOFYJPW-MRVPVSSYSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1cnnc1CNCc1ccc[nH]1 51789391 169059320 /nfs/dbraw/zinc/05/93/20/169059320.db2.gz RRELDMZDNBOGEJ-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN Cn1cnnc1S[C@@H]1CCC[C@@H]1O 37489719 169059348 /nfs/dbraw/zinc/05/93/48/169059348.db2.gz BLXBZWFPRKOATR-NKWVEPMBSA-N 0 0 199.279 0.821 10 0 ACAERN Cn1cnnc1CNc1ccncn1 40863248 169059420 /nfs/dbraw/zinc/05/94/20/169059420.db2.gz LHWKJSQQVCQQML-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN Cn1cnnc1[C@@H](N)c1ccncc1 75871593 169059445 /nfs/dbraw/zinc/05/94/45/169059445.db2.gz XFJAMLYNGUNTCW-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1cnnc1C(C)(C)O 75846059 169059450 /nfs/dbraw/zinc/05/94/50/169059450.db2.gz VVQGLVAWJPOMTF-UHFFFAOYSA-N 0 0 141.174 0.043 10 0 ACAERN Cn1cnnc1CC1CC1 19141087 169059472 /nfs/dbraw/zinc/05/94/72/169059472.db2.gz QICBFGXJJGZZLR-UHFFFAOYSA-N 0 0 137.186 0.768 10 0 ACAERN Cn1cnnc1CNCC(F)F 50418085 169059495 /nfs/dbraw/zinc/05/94/95/169059495.db2.gz HSOLDUZKPDLWGK-UHFFFAOYSA-N 0 0 176.170 0.170 10 0 ACAERN Cn1cnnc1S[C@H]1CCC[C@H]1O 37489722 169059560 /nfs/dbraw/zinc/05/95/60/169059560.db2.gz BLXBZWFPRKOATR-RQJHMYQMSA-N 0 0 199.279 0.821 10 0 ACAERN Cn1cnnc1Sc1c[nH]nc1N 40999490 169059569 /nfs/dbraw/zinc/05/95/69/169059569.db2.gz DPDCFGJCVZEQEM-UHFFFAOYSA-N 0 0 196.239 0.272 10 0 ACAERN Cn1cnnc1CNc1ccccn1 38008082 169059571 /nfs/dbraw/zinc/05/95/71/169059571.db2.gz BUNXVPRBKSVZFF-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1cnnc1Cn1cc[nH]c1=S 50420245 169059595 /nfs/dbraw/zinc/05/95/95/169059595.db2.gz ZPWQFPKDVMOHFS-UHFFFAOYSA-N 0 0 195.251 0.722 10 0 ACAERN Cn1cnnc1SCCCO 35100117 169059626 /nfs/dbraw/zinc/05/96/26/169059626.db2.gz BEAUNRRFUDNRBV-UHFFFAOYSA-N 0 0 173.241 0.290 10 0 ACAERN Cn1cnnc1[C@@H](N)c1ccccc1 54497522 169059643 /nfs/dbraw/zinc/05/96/43/169059643.db2.gz AJPOYIPHOOLJJL-VIFPVBQESA-N 0 0 188.234 0.863 10 0 ACAERN Cn1nc(-c2cc[nH]n2)cc1N 62777762 169059661 /nfs/dbraw/zinc/05/96/61/169059661.db2.gz DJSPQGIWSTZMJB-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN Cn1cnnc1[C@H](N)c1ccccc1 54497520 169059721 /nfs/dbraw/zinc/05/97/21/169059721.db2.gz AJPOYIPHOOLJJL-SECBINFHSA-N 0 0 188.234 0.863 10 0 ACAERN Cn1cnnc1[C@H](O)c1ccccc1 75870512 169059799 /nfs/dbraw/zinc/05/97/99/169059799.db2.gz WXPOOJYFSNWUGN-SECBINFHSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1nc(-c2cnccn2)[nH]c1=S 44550051 169059840 /nfs/dbraw/zinc/05/98/40/169059840.db2.gz LOCRUABCRCTABF-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN Cn1cnnc1Cc1cccc(N)c1 12957703 169059877 /nfs/dbraw/zinc/05/98/77/169059877.db2.gz ZVMINLWYOWAPTB-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1cnnc1C(=O)c1ccncc1 75870899 169059918 /nfs/dbraw/zinc/05/99/18/169059918.db2.gz LGWGUAHWQNCSIN-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1cnnc1[C@@H](O)c1ccncc1 75871231 169059943 /nfs/dbraw/zinc/05/99/43/169059943.db2.gz ZEGNBFWLOFYJPW-QMMMGPOBSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1nc(-c2ccccc2)n(C)c1=O 6072290 169060074 /nfs/dbraw/zinc/06/00/74/169060074.db2.gz XNHJDSQIZMQBFF-UHFFFAOYSA-N 0 0 189.218 0.786 10 0 ACAERN Cn1cnnc1SCF 39079737 169060117 /nfs/dbraw/zinc/06/01/17/169060117.db2.gz VUTVHRPVERYQJA-UHFFFAOYSA-N 0 0 147.178 0.834 10 0 ACAERN Cn1cnnc1CNc1cccnn1 52830907 169060143 /nfs/dbraw/zinc/06/01/43/169060143.db2.gz CURDBMLLDNWDEQ-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN Cn1cnnc1[C@H](N)c1ccncc1 75871592 169060171 /nfs/dbraw/zinc/06/01/71/169060171.db2.gz XFJAMLYNGUNTCW-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1cnnc1Cn1cccc1 50421926 169060306 /nfs/dbraw/zinc/06/03/06/169060306.db2.gz JYFQSZJHMIMZBZ-UHFFFAOYSA-N 0 0 162.196 0.665 10 0 ACAERN Cn1nc(-c2cccs2)n(C)c1=O 26662916 169060315 /nfs/dbraw/zinc/06/03/15/169060315.db2.gz HWUIMHNMMNELCP-UHFFFAOYSA-N 0 0 195.247 0.847 10 0 ACAERN Cn1cnnc1Cc1csc(N)n1 54497483 169060395 /nfs/dbraw/zinc/06/03/95/169060395.db2.gz VMACRDNGZJPVTF-UHFFFAOYSA-N 0 0 195.251 0.445 10 0 ACAERN Cn1n[n+]([O-])c2ccccc21 5756581 169060401 /nfs/dbraw/zinc/06/04/01/169060401.db2.gz MYOLQUKTRKTYPJ-UHFFFAOYSA-N 0 0 149.153 0.207 10 0 ACAERN Cn1nc(C(=O)[O-])c2c1CCC[C@H]2[NH3+] 82825992 169060447 /nfs/dbraw/zinc/06/04/47/169060447.db2.gz BQLVMJQQPRLUCN-RXMQYKEDSA-N 0 0 195.222 0.454 10 0 ACAERN Cn1nc(CN)nc1-c1ccco1 82534082 169060669 /nfs/dbraw/zinc/06/06/69/169060669.db2.gz QLSLYNFFMFNQFT-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN Cn1[nH]c(C=O)c2cnnc1-2 82408517 169060735 /nfs/dbraw/zinc/06/07/35/169060735.db2.gz RLIINOSVFWZKHT-UHFFFAOYSA-N 0 0 150.141 0.109 10 0 ACAERN Cn1nc(N)c2nnsc21 82406751 169060739 /nfs/dbraw/zinc/06/07/39/169060739.db2.gz RJFBDNYIYJFACE-UHFFFAOYSA-N 0 0 155.186 0.007 10 0 ACAERN Cn1nc(N)sc1=S 38972948 169060771 /nfs/dbraw/zinc/06/07/71/169060771.db2.gz VVBZWOKPEUTCJQ-UHFFFAOYSA-N 0 0 147.228 0.793 10 0 ACAERN Cn1nc(C=O)cc1C=O 90669499 169060813 /nfs/dbraw/zinc/06/08/13/169060813.db2.gz RZUDDGKTFLHJDG-UHFFFAOYSA-N 0 0 138.126 0.045 10 0 ACAERN Cn1nc(N)nc1Cl 75524423 169060861 /nfs/dbraw/zinc/06/08/61/169060861.db2.gz YPVSHERVUKNWKP-UHFFFAOYSA-N 0 0 132.554 0.051 10 0 ACAERN Cn1nc(C=O)c2cnsc21 82402630 169061136 /nfs/dbraw/zinc/06/11/36/169061136.db2.gz TZPZUHLKGCQJQS-UHFFFAOYSA-N 0 0 167.193 0.842 10 0 ACAERN Cn1nc(C=O)c2cnoc21 82408263 169061197 /nfs/dbraw/zinc/06/11/97/169061197.db2.gz YIKFHFHVEOVORI-UHFFFAOYSA-N 0 0 151.125 0.374 10 0 ACAERN Cn1nc(CN)nc1-c1ccccn1 82530221 169061204 /nfs/dbraw/zinc/06/12/04/169061204.db2.gz VZRDUOAPDRKLJE-UHFFFAOYSA-N 0 0 189.222 0.336 10 0 ACAERN CN1N=C([O-])C([C@@H]2CCCC[NH2+]2)C1=O 105688392 169061306 /nfs/dbraw/zinc/06/13/06/169061306.db2.gz LKPNYELPYKUEJX-LURJTMIESA-N 0 0 197.238 0.646 10 0 ACAERN Cn1nc(C(F)(F)F)cc1CCO 75864516 169061414 /nfs/dbraw/zinc/06/14/14/169061414.db2.gz FWUJNTQZNKMUIW-UHFFFAOYSA-N 0 0 194.156 0.974 10 0 ACAERN Cn1nc(N)nc1N1CCCCC1 75575735 169061423 /nfs/dbraw/zinc/06/14/23/169061423.db2.gz BXSQKFRTXNSWHZ-UHFFFAOYSA-N 0 0 181.243 0.388 10 0 ACAERN Cn1nc(C(C)(C)C)c(=O)nc1N 34241376 169061479 /nfs/dbraw/zinc/06/14/79/169061479.db2.gz BJWDVVBQVYPKBU-UHFFFAOYSA-N 0 0 182.227 0.055 10 0 ACAERN Cn1nc(C(F)(F)F)ccc1=O 307409219 169061492 /nfs/dbraw/zinc/06/14/92/169061492.db2.gz FLGAOGAIDMXNKH-UHFFFAOYSA-N 0 0 178.113 0.799 10 0 ACAERN CN1N=C([O-])C([C@H]2CCCC[NH2+]2)C1=O 105688394 169061504 /nfs/dbraw/zinc/06/15/04/169061504.db2.gz LKPNYELPYKUEJX-ZCFIWIBFSA-N 0 0 197.238 0.646 10 0 ACAERN Cn1nc(N)cc1-c1cc[nH]c1 82522590 169061510 /nfs/dbraw/zinc/06/15/10/169061510.db2.gz ADOIAJMUCONVEL-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN Cn1nc(CN)nc1-c1cccnc1 82530223 169061550 /nfs/dbraw/zinc/06/15/50/169061550.db2.gz ODGVSYWFQDTTCG-UHFFFAOYSA-N 0 0 189.222 0.336 10 0 ACAERN Cn1nc(CN)nc1-c1cc[nH]c1 82529427 169061775 /nfs/dbraw/zinc/06/17/75/169061775.db2.gz HVPUZPIMQRLSCS-UHFFFAOYSA-N 0 0 177.211 0.269 10 0 ACAERN Cn1nc(Cl)c2c(=O)[nH]cnc21 82392943 169062014 /nfs/dbraw/zinc/06/20/14/169062014.db2.gz RYBXCHWZMWOBAN-UHFFFAOYSA-N 0 0 184.586 0.310 10 0 ACAERN Cn1nc(NN)c2ccccc2c1=O 75579673 169062020 /nfs/dbraw/zinc/06/20/20/169062020.db2.gz KTXODCCOGZBRKE-UHFFFAOYSA-N 0 0 190.206 0.219 10 0 ACAERN Cn1nc(NN)c2cccnc21 16928890 169062113 /nfs/dbraw/zinc/06/21/13/169062113.db2.gz XIHCWPRMUGXVDQ-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN Cn1nc(N)ccc1=S 39118681 169062152 /nfs/dbraw/zinc/06/21/52/169062152.db2.gz DOCPJGFCURYSHM-UHFFFAOYSA-N 0 0 141.199 0.732 10 0 ACAERN Cn1nc(N)c2cncc(C=O)c21 82398836 169062187 /nfs/dbraw/zinc/06/21/87/169062187.db2.gz HCLNONDNFOMQLK-UHFFFAOYSA-N 0 0 176.179 0.363 10 0 ACAERN Cn1nc(N)c2ccccc2c1=O 39246740 169062248 /nfs/dbraw/zinc/06/22/48/169062248.db2.gz WBACGGVFRJSHID-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN Cn1nc(C(N)=O)c2c1CCCC2=O 82824056 169062288 /nfs/dbraw/zinc/06/22/88/169062288.db2.gz MJWPWHMXECCGBB-UHFFFAOYSA-N 0 0 193.206 0.038 10 0 ACAERN Cn1ncc(=S)n1C 6072221 169062468 /nfs/dbraw/zinc/06/24/68/169062468.db2.gz VUNVTLJGLXPICU-UHFFFAOYSA-N 0 0 129.188 0.488 10 0 ACAERN Cn1ncc(C(N)=O)c1-c1ccco1 59922603 169062605 /nfs/dbraw/zinc/06/26/05/169062605.db2.gz JRSBGHUNQFGRRJ-UHFFFAOYSA-N 0 0 191.190 0.779 10 0 ACAERN Cn1nc2c3ccccc3nc-2nc1N 12368298 169062609 /nfs/dbraw/zinc/06/26/09/169062609.db2.gz QWOUZDDMVUDGLL-UHFFFAOYSA-N 0 0 199.217 0.929 10 0 ACAERN Cn1[nH]c(=O)c2cncnc21 39052774 169063204 /nfs/dbraw/zinc/06/32/04/169063204.db2.gz GOGWIEYQVGBUEO-UHFFFAOYSA-N 0 0 150.141 0.069 10 0 ACAERN Cn1nc2c(c1CCO)CCCC2 75864530 169063219 /nfs/dbraw/zinc/06/32/19/169063219.db2.gz YGPBSZRFGAQYHS-UHFFFAOYSA-N 0 0 180.251 0.834 10 0 ACAERN Cn1nc2c(cc1=O)CCC2 39095557 169063424 /nfs/dbraw/zinc/06/34/24/169063424.db2.gz RPEYEJIYMNYWCU-UHFFFAOYSA-N 0 0 150.181 0.269 10 0 ACAERN Cn1[n-]c2c(c1=O)C[NH2+]CCC2 82402449 169063579 /nfs/dbraw/zinc/06/35/79/169063579.db2.gz WHMVKZJIVCCSTF-UHFFFAOYSA-N 0 0 167.212 0.162 10 0 ACAERN Cn1nc2c(c1C(N)=O)CCCC2 59657518 169063646 /nfs/dbraw/zinc/06/36/46/169063646.db2.gz DDNBXNXGIRCCCO-UHFFFAOYSA-N 0 0 179.223 0.398 10 0 ACAERN Cn1nc2cccc(CO)c2n1 299889154 169063663 /nfs/dbraw/zinc/06/36/63/169063663.db2.gz FGESWGNOWZMOFZ-UHFFFAOYSA-N 0 0 163.180 0.461 10 0 ACAERN Cn1ncc(-c2ncno2)c1N 40454000 169063737 /nfs/dbraw/zinc/06/37/37/169063737.db2.gz DOXIMZMOFNBPSH-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN Cn1nc2c(c1C(N)=S)CCCC2 75851982 169063754 /nfs/dbraw/zinc/06/37/54/169063754.db2.gz APTKMVUVXKZPRP-UHFFFAOYSA-N 0 0 195.291 0.933 10 0 ACAERN Cn1[n-]cc([C@H]2CCCC[NH2+]2)c1=O 82395811 169064328 /nfs/dbraw/zinc/06/43/28/169064328.db2.gz SMPNKSKFVGKJCK-MRVPVSSYSA-N 0 0 181.239 0.940 10 0 ACAERN Cn1ncc(Cl)c1C(N)=O 20448014 169064604 /nfs/dbraw/zinc/06/46/04/169064604.db2.gz ASLJVFIKDWQWPP-UHFFFAOYSA-N 0 0 159.576 0.172 10 0 ACAERN Cn1ncc(N)c1C(=O)NC(C)(C)C 75908960 169064657 /nfs/dbraw/zinc/06/46/57/169064657.db2.gz WHIXVKVXBBDLBG-UHFFFAOYSA-N 0 0 196.254 0.531 10 0 ACAERN Cn1[n-]cc([C@@H]2CCCC[NH2+]2)c1=O 82395810 169064702 /nfs/dbraw/zinc/06/47/02/169064702.db2.gz SMPNKSKFVGKJCK-QMMMGPOBSA-N 0 0 181.239 0.940 10 0 ACAERN Cn1ncc(Cc2ccncc2)c1N 19730153 169064860 /nfs/dbraw/zinc/06/48/60/169064860.db2.gz QIDRMPKAXDXGSE-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1ncc(N)c1C(C)(C)O 75846112 169064950 /nfs/dbraw/zinc/06/49/50/169064950.db2.gz VBUUIQCRPWUWQB-UHFFFAOYSA-N 0 0 155.201 0.230 10 0 ACAERN Cn1ncc(Cl)c1C(N)=S 75851981 169064958 /nfs/dbraw/zinc/06/49/58/169064958.db2.gz HCAMHJHVDGUBGM-UHFFFAOYSA-N 0 0 175.644 0.708 10 0 ACAERN Cn1ncc2[nH]ccc21 76570972 169065073 /nfs/dbraw/zinc/06/50/73/169065073.db2.gz UOLCNTLBCPAJRU-UHFFFAOYSA-N 0 0 121.143 0.901 10 0 ACAERN Cn1ncc2cc(N)c(N)cc21 39136003 169065091 /nfs/dbraw/zinc/06/50/91/169065091.db2.gz YFJSXUATJBUXSL-UHFFFAOYSA-N 0 0 162.196 0.738 10 0 ACAERN Cn1ncc(N)c1C(=O)C(F)(F)F 75855182 169065321 /nfs/dbraw/zinc/06/53/21/169065321.db2.gz OJXNOFAAJRCTGE-UHFFFAOYSA-N 0 0 193.128 0.747 10 0 ACAERN Cn1ncc2cc(N)c(=O)oc21 82404108 169065339 /nfs/dbraw/zinc/06/53/39/169065339.db2.gz CZPKHAKNMYGZAT-UHFFFAOYSA-N 0 0 165.152 0.109 10 0 ACAERN Cn1ncc(Cl)c1/C=C/C(N)=O 44259818 169065382 /nfs/dbraw/zinc/06/53/82/169065382.db2.gz ZXZDFTSGSYHHHB-NSCUHMNNSA-N 0 0 185.614 0.572 10 0 ACAERN Cn1ncc(CO)c1C(F)(F)F 81793 169065415 /nfs/dbraw/zinc/06/54/15/169065415.db2.gz QXNXUWUDHVFUMM-UHFFFAOYSA-N 0 0 180.129 0.931 10 0 ACAERN Cn1ncc2[nH]c(=O)ccc21 32915063 169065682 /nfs/dbraw/zinc/06/56/82/169065682.db2.gz DMYMQFCGXNKEEO-UHFFFAOYSA-N 0 0 149.153 0.262 10 0 ACAERN Cn1ncc2c1CCN2 82411613 169065734 /nfs/dbraw/zinc/06/57/34/169065734.db2.gz KYWFYBMYIZFFCQ-UHFFFAOYSA-N 0 0 123.159 0.388 10 0 ACAERN Cn1ncc(Cc2ccccn2)c1N 19730151 169065787 /nfs/dbraw/zinc/06/57/87/169065787.db2.gz AYOASOSAXDOKIN-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1ncc(N=O)c1N 39316837 169065829 /nfs/dbraw/zinc/06/58/29/169065829.db2.gz OJGQNWRZILCCRW-UHFFFAOYSA-N 0 0 126.119 0.400 10 0 ACAERN Cn1ncc2cc(C(=O)CN)ccc21 82881252 169065845 /nfs/dbraw/zinc/06/58/45/169065845.db2.gz JXVJFZAJIAQRMM-UHFFFAOYSA-N 0 0 189.218 0.715 10 0 ACAERN Cn1ncc2ccc(C(=O)CN)cc21 82881249 169065920 /nfs/dbraw/zinc/06/59/20/169065920.db2.gz DSKIQIANJLOEFD-UHFFFAOYSA-N 0 0 189.218 0.715 10 0 ACAERN Cn1ncc(Cc2cccnc2)c1N 19730152 169066226 /nfs/dbraw/zinc/06/62/26/169066226.db2.gz JLMYXQKSCZJNMV-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1ncc(N)c1-n1cccc1 34541371 169066322 /nfs/dbraw/zinc/06/63/22/169066322.db2.gz XRTDYAOBUYCDJC-UHFFFAOYSA-N 0 0 162.196 0.793 10 0 ACAERN Cn1ncc2ncccc21 26058853 169066588 /nfs/dbraw/zinc/06/65/88/169066588.db2.gz MAJMPAMZRGVCDH-UHFFFAOYSA-N 0 0 133.154 0.968 10 0 ACAERN Cn1ncc2cccc(C(=O)CN)c21 82881230 169066590 /nfs/dbraw/zinc/06/65/90/169066590.db2.gz UNVVVENVSQNVJK-UHFFFAOYSA-N 0 0 189.218 0.715 10 0 ACAERN Cn1ncc2sc3nncn3c21 84225285 169066677 /nfs/dbraw/zinc/06/66/77/169066677.db2.gz CACLKPLCEQSUCF-UHFFFAOYSA-N 0 0 179.208 0.678 10 0 ACAERN Cn1nccc1-c1cc[nH]c(=NN)n1 2538080 169066723 /nfs/dbraw/zinc/06/67/23/169066723.db2.gz SOLWRXFTZNEMMC-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1nccc1C1N=NC(=S)O1 26548507 169066744 /nfs/dbraw/zinc/06/67/44/169066744.db2.gz ANEYTCKIFGMTPN-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN Cn1ncc2ccoc(=O)c21 39057556 169066788 /nfs/dbraw/zinc/06/67/88/169066788.db2.gz BEUHMCCWYZQHHI-UHFFFAOYSA-N 0 0 150.137 0.527 10 0 ACAERN Cn1ncc2cncc(C=O)c21 82405136 169066847 /nfs/dbraw/zinc/06/68/47/169066847.db2.gz WQYANWVRGZJWHK-UHFFFAOYSA-N 0 0 161.164 0.781 10 0 ACAERN COC(=O)N1CC[N@@H+]2CCCC[C@H]2C1 136297469 343979070 /nfs/dbraw/zinc/97/90/70/343979070.db2.gz TYXDHRRXIAETLW-VIFPVBQESA-N 0 0 198.266 0.923 10 0 ACAERN Cn1nccc1[C@@H]1CC(=O)CCN1 82397123 169067046 /nfs/dbraw/zinc/06/70/46/169067046.db2.gz DUSOGTXLFIHNLX-QMMMGPOBSA-N 0 0 179.223 0.414 10 0 ACAERN Cn1nnc(CSC2CCC2)n1 335228711 169067237 /nfs/dbraw/zinc/06/72/37/169067237.db2.gz ACQBBQWXKSIKPK-UHFFFAOYSA-N 0 0 184.268 0.996 10 0 ACAERN Cn1nnc(C=O)c1C(C)(C)C 62298164 169067295 /nfs/dbraw/zinc/06/72/95/169067295.db2.gz BQSTYCFHEXBDRU-UHFFFAOYSA-N 0 0 167.212 0.925 10 0 ACAERN Cn1ncnc1CN1CCC12CCC2 336486077 169067360 /nfs/dbraw/zinc/06/73/60/169067360.db2.gz JTIIMLAPBJJVFH-UHFFFAOYSA-N 0 0 192.266 0.944 10 0 ACAERN Cn1ncn(CC[C@@H]2CCCO2)c1=O 336047167 169067467 /nfs/dbraw/zinc/06/74/67/169067467.db2.gz ICBSQTKZDFMWDF-QMMMGPOBSA-N 0 0 197.238 0.151 10 0 ACAERN Cn1nccc1[Si](C)(C)C 196186257 169067557 /nfs/dbraw/zinc/06/75/57/169067557.db2.gz BJLBAUWYTLSNFP-UHFFFAOYSA-N 0 0 154.289 0.965 10 0 ACAERN Cn1nnc(CO)c1[C@@H]1CCCO1 62298192 169067619 /nfs/dbraw/zinc/06/76/19/169067619.db2.gz VJXIQZXFKJZOPR-ZETCQYMHSA-N 0 0 183.211 0.159 10 0 ACAERN Cn1nnc(CO)c1-c1cccnc1 62298567 169067746 /nfs/dbraw/zinc/06/77/46/169067746.db2.gz HQZBCYKFNKLAPC-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN Cn1nnc(CO)c1[C@H]1CCCO1 62298194 169067763 /nfs/dbraw/zinc/06/77/63/169067763.db2.gz VJXIQZXFKJZOPR-SSDOTTSWSA-N 0 0 183.211 0.159 10 0 ACAERN Cn1ncnc1[C@H](N)c1ccccc1 54498644 169067816 /nfs/dbraw/zinc/06/78/16/169067816.db2.gz GLZCFUKRCAMJGX-SECBINFHSA-N 0 0 188.234 0.863 10 0 ACAERN Cn1nnc(CO)c1-c1ccco1 62298208 169067857 /nfs/dbraw/zinc/06/78/57/169067857.db2.gz RREXPWHDNAFCOC-UHFFFAOYSA-N 0 0 179.179 0.567 10 0 ACAERN Cn1nnc(-c2ccc(C=O)cc2)n1 35569397 169067913 /nfs/dbraw/zinc/06/79/13/169067913.db2.gz WHIFEKRDYLWPBO-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cn1ncnc1[C@@H](N)c1ccccc1 54498645 169068093 /nfs/dbraw/zinc/06/80/93/169068093.db2.gz GLZCFUKRCAMJGX-VIFPVBQESA-N 0 0 188.234 0.863 10 0 ACAERN Cn1nnc(C=O)c1-c1cccnc1 62298572 169068113 /nfs/dbraw/zinc/06/81/13/169068113.db2.gz VICZNAOSBOITCO-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cn1nnc(Cc2ccccc2)n1 2541209 169068127 /nfs/dbraw/zinc/06/81/27/169068127.db2.gz JHMOUDZKQRKWJR-UHFFFAOYSA-N 0 0 174.207 0.801 10 0 ACAERN Cn1nnc(C=O)c1[C@@H]1CCCO1 62298203 169068166 /nfs/dbraw/zinc/06/81/66/169068166.db2.gz TWDXJXWKPNJHIU-ZETCQYMHSA-N 0 0 181.195 0.479 10 0 ACAERN Cn1nccc1[C@H]1CC(=O)CCN1 82397124 169068172 /nfs/dbraw/zinc/06/81/72/169068172.db2.gz DUSOGTXLFIHNLX-MRVPVSSYSA-N 0 0 179.223 0.414 10 0 ACAERN Cn1nnc(C=O)c1-c1ccncc1 62298581 169068175 /nfs/dbraw/zinc/06/81/75/169068175.db2.gz QZMUXEPYFCAIJI-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cn1nnc(C=O)c1-c1ccco1 62298216 169068259 /nfs/dbraw/zinc/06/82/59/169068259.db2.gz ODHLNTVNXYEGHU-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN Cn1nnc(C=O)c1[C@H]1CCCO1 62298205 169068331 /nfs/dbraw/zinc/06/83/31/169068331.db2.gz TWDXJXWKPNJHIU-SSDOTTSWSA-N 0 0 181.195 0.479 10 0 ACAERN Cn1ncnc1NC(=O)C1=CCC1 307683036 169068375 /nfs/dbraw/zinc/06/83/75/169068375.db2.gz GLQMYCGNSCOFSB-UHFFFAOYSA-N 0 0 178.195 0.474 10 0 ACAERN Cn1nnc(C=O)c1C1CC1 62298175 169068575 /nfs/dbraw/zinc/06/85/75/169068575.db2.gz AFTLZVGJZOVJQG-UHFFFAOYSA-N 0 0 151.169 0.505 10 0 ACAERN Cn1nnc(C=O)c1C1CCC1 62298850 169068586 /nfs/dbraw/zinc/06/85/86/169068586.db2.gz MJDSMLBAHUVBFF-UHFFFAOYSA-N 0 0 165.196 0.895 10 0 ACAERN Cn1ncn(CC[C@H]2CCCO2)c1=O 336047166 169068628 /nfs/dbraw/zinc/06/86/28/169068628.db2.gz ICBSQTKZDFMWDF-MRVPVSSYSA-N 0 0 197.238 0.151 10 0 ACAERN Cn1nnnc1-c1ccc(N)cc1N 42014893 169069135 /nfs/dbraw/zinc/06/91/35/169069135.db2.gz JBNQEJQMMZFHDZ-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1nnnc1Cc1ccccc1 2390446 169069163 /nfs/dbraw/zinc/06/91/63/169069163.db2.gz JEOXKTVMDHJAQG-UHFFFAOYSA-N 0 0 174.207 0.801 10 0 ACAERN Cn1nnnc1-c1cc(N)ccc1F 42014887 169069275 /nfs/dbraw/zinc/06/92/75/169069275.db2.gz UVHSDWYAADBLID-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN Cn1nnc2c1NC(Cl)=NC2 85343158 169069285 /nfs/dbraw/zinc/06/92/85/169069285.db2.gz KHSRLSJCPDCSQK-UHFFFAOYSA-N 0 0 171.591 0.145 10 0 ACAERN Cn1nnnc1-c1cc(N)cc(N)c1 42014894 169069384 /nfs/dbraw/zinc/06/93/84/169069384.db2.gz NTBOVUBNQBZVMK-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1nnnc1CSC1CCC1 334651826 169069389 /nfs/dbraw/zinc/06/93/89/169069389.db2.gz CRYKRPVRJKDWQN-UHFFFAOYSA-N 0 0 184.268 0.996 10 0 ACAERN Cn1nncc1CN1CCC12CCC2 335797238 169069405 /nfs/dbraw/zinc/06/94/05/169069405.db2.gz UETYLOXSKDZQQV-UHFFFAOYSA-N 0 0 192.266 0.944 10 0 ACAERN Cn1nnn(C)c1=Nc1ccccc1 2541213 169069422 /nfs/dbraw/zinc/06/94/22/169069422.db2.gz HJXYSVKRHWPKAE-UHFFFAOYSA-N 0 0 189.222 0.386 10 0 ACAERN Cn1sc(N)cc1=O 95922638 169069427 /nfs/dbraw/zinc/06/94/27/169069427.db2.gz HBLRUQADTMXYET-UHFFFAOYSA-N 0 0 130.172 0.029 10 0 ACAERN Cn1nnnc1-c1ccco1 39506 169069436 /nfs/dbraw/zinc/06/94/36/169069436.db2.gz RPXQFZUOZUSVTD-UHFFFAOYSA-N 0 0 150.141 0.470 10 0 ACAERN Cn1nncc1[C@@H](O)c1ccccc1 34500668 169069438 /nfs/dbraw/zinc/06/94/38/169069438.db2.gz VOADNOONOHROID-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cn1nnnc1-c1cccc(C=O)c1 38950371 169069451 /nfs/dbraw/zinc/06/94/51/169069451.db2.gz BROLZTCJAAWYNN-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cn1nnnc1S[C@H]1CCCC1=O 35182543 169069454 /nfs/dbraw/zinc/06/94/54/169069454.db2.gz CSTQOMZNQGUXDP-LURJTMIESA-N 0 0 198.251 0.424 10 0 ACAERN Cn1sccc1=N 169332031 169069566 /nfs/dbraw/zinc/06/95/66/169069566.db2.gz CEPRDKSICPVQIF-UHFFFAOYSA-N 0 0 114.173 0.566 10 0 ACAERN Cn1nnnc1-c1ccc(N)cc1F 43575581 169069606 /nfs/dbraw/zinc/06/96/06/169069606.db2.gz IFHCFPOCEBCGCH-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN Cn1nnc2cc(O)ccc21 77019001 169069675 /nfs/dbraw/zinc/06/96/75/169069675.db2.gz OHOWSZQUEFZDHM-UHFFFAOYSA-N 0 0 149.153 0.674 10 0 ACAERN Cn1sc2ncccc2c1=O 34071507 169069695 /nfs/dbraw/zinc/06/96/95/169069695.db2.gz ANJLAEVMXQRAQF-UHFFFAOYSA-N 0 0 166.205 0.995 10 0 ACAERN Cn1nnc2cc(Cl)ccc2c1=O 482044 169069717 /nfs/dbraw/zinc/06/97/17/169069717.db2.gz NGQUAVDSWLBLIS-UHFFFAOYSA-N 0 0 195.609 0.982 10 0 ACAERN Cn1nnc2c3nsnc3ccc21 13365150 169069735 /nfs/dbraw/zinc/06/97/35/169069735.db2.gz JROFUELCAIGMLQ-UHFFFAOYSA-N 0 0 191.219 0.973 10 0 ACAERN Cn1nnc2c1CCCC2=O 96861996 169069742 /nfs/dbraw/zinc/06/97/42/169069742.db2.gz WWRKTCZTMILHPD-UHFFFAOYSA-N 0 0 151.169 0.334 10 0 ACAERN Cn1nnnc1-c1ccc(N)c(F)c1 54413952 169069762 /nfs/dbraw/zinc/06/97/62/169069762.db2.gz LQYZAPIAMRLHMC-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN Cn1nnnc1S[C@@H]1CCCC1=O 35182542 169069766 /nfs/dbraw/zinc/06/97/66/169069766.db2.gz CSTQOMZNQGUXDP-ZCFIWIBFSA-N 0 0 198.251 0.424 10 0 ACAERN Cn1nnnc1SC1CCC1 306148317 169070047 /nfs/dbraw/zinc/07/00/47/169070047.db2.gz AVSNXPXURGTBMQ-UHFFFAOYSA-N 0 0 170.241 0.855 10 0 ACAERN Cn1sc2c(c1=O)CCC2 6072210 169070203 /nfs/dbraw/zinc/07/02/03/169070203.db2.gz PZOGAKOZVSTZSO-UHFFFAOYSA-N 0 0 155.222 0.936 10 0 ACAERN Cn1nnnc1CC(C)(C)C 2541200 169070228 /nfs/dbraw/zinc/07/02/28/169070228.db2.gz JQEWXFUSJYAZGP-UHFFFAOYSA-N 0 0 154.217 0.799 10 0 ACAERN Cn1nnnc1-c1ccc(F)c(N)c1 42014886 169070236 /nfs/dbraw/zinc/07/02/36/169070236.db2.gz KXIWLWUUEQMODY-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN Cn1nncc1C(=O)N[C@@H]1CC1(C)C 335035372 169070262 /nfs/dbraw/zinc/07/02/62/169070262.db2.gz NOQLYAUDQQHAIP-SSDOTTSWSA-N 0 0 194.238 0.343 10 0 ACAERN Cn1nnnc1SCCF 307465777 169070333 /nfs/dbraw/zinc/07/03/33/169070333.db2.gz AMNPXZHKRFCVBL-UHFFFAOYSA-N 0 0 162.193 0.272 10 0 ACAERN Cn1nnnc1C(F)(F)F 5053144 169070360 /nfs/dbraw/zinc/07/03/60/169070360.db2.gz UYDABCMRKBCMLZ-UHFFFAOYSA-N 0 0 152.079 0.229 10 0 ACAERN Cn1nncc1[C@H](O)c1ccccc1 34500665 169070364 /nfs/dbraw/zinc/07/03/64/169070364.db2.gz VOADNOONOHROID-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1nnnc1Nc1ccccc1 32224457 169070447 /nfs/dbraw/zinc/07/04/47/169070447.db2.gz YCSZBCUDWUHLOC-UHFFFAOYSA-N 0 0 175.195 0.954 10 0 ACAERN Cn1nnc2nc[nH]c2c1=S 39188603 169070481 /nfs/dbraw/zinc/07/04/81/169070481.db2.gz NVVLBSQNDCBKBX-UHFFFAOYSA-N 0 0 167.197 0.421 10 0 ACAERN Cn1nnnc1-c1cc(F)ccc1N 42014889 169070529 /nfs/dbraw/zinc/07/05/29/169070529.db2.gz AOSVBJZBHBDCPM-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN FC(F)(F)CON[C@@H]1CCOC1 83276189 169071000 /nfs/dbraw/zinc/07/10/00/169071000.db2.gz URGWRHBWOWWEPG-RXMQYKEDSA-N 0 0 185.145 0.859 10 0 ACAERN FC(F)(F)C1=NC2=NCCN2C=C1 53678521 169071337 /nfs/dbraw/zinc/07/13/37/169071337.db2.gz DGWOIKVIUHPGSW-UHFFFAOYSA-N 0 0 189.140 0.660 10 0 ACAERN FC(F)(F)C(F)(F)C1NCCN1 19319913 169071511 /nfs/dbraw/zinc/07/15/11/169071511.db2.gz XXWNWAHFOVJIQF-UHFFFAOYSA-N 0 0 190.115 0.703 10 0 ACAERN FC(F)(F)CNCc1cn[nH]n1 41050777 169071884 /nfs/dbraw/zinc/07/18/84/169071884.db2.gz UJILLZRBMUKCJM-UHFFFAOYSA-N 0 0 180.133 0.457 10 0 ACAERN FC(F)(F)CON[C@H]1CCOC1 83276190 169072039 /nfs/dbraw/zinc/07/20/39/169072039.db2.gz URGWRHBWOWWEPG-YFKPBYRVSA-N 0 0 185.145 0.859 10 0 ACAERN FC(F)(F)C1NCCN1 19319886 169072087 /nfs/dbraw/zinc/07/20/87/169072087.db2.gz DDAMMZKSIIBCBP-UHFFFAOYSA-N 0 0 140.108 0.068 10 0 ACAERN FC(F)(F)[C@@H]1Cc2nc[nH]c2CN1 38811949 169072417 /nfs/dbraw/zinc/07/24/17/169072417.db2.gz KXWWLYSWKGXTCP-LURJTMIESA-N 0 0 191.156 0.986 10 0 ACAERN FC(F)(F)[C@H]1NCCCO1 19482259 169072429 /nfs/dbraw/zinc/07/24/29/169072429.db2.gz UTELQXWOCKXWAR-BYPYZUCNSA-N 0 0 155.119 0.885 10 0 ACAERN FC(F)(F)[C@@H]1COCCCN1 82854032 169072706 /nfs/dbraw/zinc/07/27/06/169072706.db2.gz GLXDDGUVOANYKZ-YFKPBYRVSA-N 0 0 169.146 0.927 10 0 ACAERN FC(F)(F)[C@@H]1NCCCO1 19482257 169072977 /nfs/dbraw/zinc/07/29/77/169072977.db2.gz UTELQXWOCKXWAR-SCSAIBSYSA-N 0 0 155.119 0.885 10 0 ACAERN FC(F)(F)[C@H]1Cc2nc[nH]c2CN1 95761674 169072981 /nfs/dbraw/zinc/07/29/81/169072981.db2.gz KXWWLYSWKGXTCP-ZCFIWIBFSA-N 0 0 191.156 0.986 10 0 ACAERN FC(F)(F)[C@H]1COCCCN1 82854033 169073125 /nfs/dbraw/zinc/07/31/25/169073125.db2.gz GLXDDGUVOANYKZ-RXMQYKEDSA-N 0 0 169.146 0.927 10 0 ACAERN FC(F)CNCCn1cccn1 42540606 169073690 /nfs/dbraw/zinc/07/36/90/169073690.db2.gz GSQBJABRHHGSPP-UHFFFAOYSA-N 0 0 175.182 0.738 10 0 ACAERN FC(F)N1CCOCC1 38522609 169074171 /nfs/dbraw/zinc/07/41/71/169074171.db2.gz GXYSGXQCYCTENJ-UHFFFAOYSA-N 0 0 137.129 0.541 10 0 ACAERN FC(F)[C@@H]1COCCN1 95774695 169074210 /nfs/dbraw/zinc/07/42/10/169074210.db2.gz XLKUBUPJCAGGDP-BYPYZUCNSA-N 0 0 137.129 0.240 10 0 ACAERN FC(F)[C@H]1COCCN1 95774694 169074407 /nfs/dbraw/zinc/07/44/07/169074407.db2.gz XLKUBUPJCAGGDP-SCSAIBSYSA-N 0 0 137.129 0.240 10 0 ACAERN FC(F)C1(NC2COC2)CC1 306445142 169074781 /nfs/dbraw/zinc/07/47/81/169074781.db2.gz PVGVDMPBJKZXFG-UHFFFAOYSA-N 0 0 163.167 0.773 10 0 ACAERN FC1(F)CN2CCN1CC2(F)F 39114468 169075493 /nfs/dbraw/zinc/07/54/93/169075493.db2.gz KDMHOQDBCWXIGP-UHFFFAOYSA-N 0 0 184.136 0.803 10 0 ACAERN FC1=NC2=NC=N[C@H]2C=C1 5834877 169075737 /nfs/dbraw/zinc/07/57/37/169075737.db2.gz WJERXIZVDIPOCO-BYPYZUCNSA-N 0 0 137.117 0.733 10 0 ACAERN FC1CN(CC2=CCCOC2)C1 307665906 169075937 /nfs/dbraw/zinc/07/59/37/169075937.db2.gz MFNFIDHZQMZIBP-UHFFFAOYSA-N 0 0 171.215 0.987 10 0 ACAERN FC1(F)CN2CCN1C(F)(F)C2 39114467 169076535 /nfs/dbraw/zinc/07/65/35/169076535.db2.gz FRUMMTAGMIMKRM-UHFFFAOYSA-N 0 0 184.136 0.803 10 0 ACAERN FC1=NC2=NC=N[C@@H]2C=C1 5834866 169076585 /nfs/dbraw/zinc/07/65/85/169076585.db2.gz WJERXIZVDIPOCO-SCSAIBSYSA-N 0 0 137.117 0.733 10 0 ACAERN FC1CN(Cc2cc[nH]n2)C1 306465101 169076652 /nfs/dbraw/zinc/07/66/52/169076652.db2.gz NRGDHYQJKZYDHM-UHFFFAOYSA-N 0 0 155.176 0.563 10 0 ACAERN Fc1c[nH]c(=S)cn1 96308619 169076919 /nfs/dbraw/zinc/07/69/19/169076919.db2.gz UTPALHVSXHPGJE-UHFFFAOYSA-N 0 0 130.147 0.766 10 0 ACAERN FCCNc1nncs1 306194712 169077432 /nfs/dbraw/zinc/07/74/32/169077432.db2.gz MZALRIVGEOTLQP-UHFFFAOYSA-N 0 0 147.178 0.920 10 0 ACAERN FC1COCOC1 147299368 169077573 /nfs/dbraw/zinc/07/75/73/169077573.db2.gz UCJJREQLKFHWTB-UHFFFAOYSA-N 0 0 106.096 0.329 10 0 ACAERN FCCSc1nc[nH]n1 306364159 169077709 /nfs/dbraw/zinc/07/77/09/169077709.db2.gz GAOVILLATUGBEV-UHFFFAOYSA-N 0 0 147.178 0.866 10 0 ACAERN FCCNc1ncccn1 307734948 169077761 /nfs/dbraw/zinc/07/77/61/169077761.db2.gz PTUPBAIRRVWGGF-UHFFFAOYSA-N 0 0 141.149 0.858 10 0 ACAERN FCCNc1cnccn1 307403126 169078469 /nfs/dbraw/zinc/07/84/69/169078469.db2.gz BSHAJZWHEITZAL-UHFFFAOYSA-N 0 0 141.149 0.858 10 0 ACAERN FC1N=CC=N1 100432353 169078539 /nfs/dbraw/zinc/07/85/39/169078539.db2.gz RZVDBWHSQOXHMC-UHFFFAOYSA-N 0 0 86.069 0.395 10 0 ACAERN FCCNc1ncc(F)cn1 306539294 169078554 /nfs/dbraw/zinc/07/85/54/169078554.db2.gz QGOBAKNUIFZUIU-UHFFFAOYSA-N 0 0 159.139 0.997 10 0 ACAERN FC1CN(Cc2csnn2)C1 306339665 169078718 /nfs/dbraw/zinc/07/87/18/169078718.db2.gz VTQUAUBSLALTJM-UHFFFAOYSA-N 0 0 173.216 0.692 10 0 ACAERN FC1CN(Cc2cncnc2)C1 306231547 169078963 /nfs/dbraw/zinc/07/89/63/169078963.db2.gz AERCQKSTLKCPDR-UHFFFAOYSA-N 0 0 167.187 0.630 10 0 ACAERN FCCn1nnc(-c2ccco2)n1 334578909 169078997 /nfs/dbraw/zinc/07/89/97/169078997.db2.gz BEYZTYKTHRAPOR-UHFFFAOYSA-N 0 0 182.158 0.903 10 0 ACAERN FN1N=C2C=C(Cl)C=CN2N1 95936376 169079744 /nfs/dbraw/zinc/07/97/44/169079744.db2.gz NYARUCKAFHKDGN-UHFFFAOYSA-N 0 0 174.566 0.872 10 0 ACAERN FNc1ncnc2[nH]cnc12 31413793 169079883 /nfs/dbraw/zinc/07/98/83/169079883.db2.gz SGVUSNYRERJINM-UHFFFAOYSA-N 0 0 153.120 0.649 10 0 ACAERN FCc1ncnc2[nH]cnc12 90558768 169079894 /nfs/dbraw/zinc/07/98/94/169079894.db2.gz WDJLEPWPMOQCDZ-UHFFFAOYSA-N 0 0 152.132 0.822 10 0 ACAERN Fc1ccc(-n2ccnn2)cn1 115370076 169081513 /nfs/dbraw/zinc/08/15/13/169081513.db2.gz MXGNGCPJUWJTNW-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN Fc1ccc(CNC2COC2)nc1 306268551 169083009 /nfs/dbraw/zinc/08/30/09/169083009.db2.gz JZCXDYQFYHXPLV-UHFFFAOYSA-N 0 0 182.198 0.709 10 0 ACAERN Fc1ccc(NCc2nc[nH]n2)nc1 41045421 169083249 /nfs/dbraw/zinc/08/32/49/169083249.db2.gz XUYRYFYRSUYCKB-UHFFFAOYSA-N 0 0 193.185 0.951 10 0 ACAERN Fc1ccc(N2CCCN2)nc1 307393126 169083617 /nfs/dbraw/zinc/08/36/17/169083617.db2.gz LRONXZYRHOTXOS-UHFFFAOYSA-N 0 0 167.187 0.935 10 0 ACAERN Fc1ccc2c(c1)=NC(=S)N=2 39977926 169085021 /nfs/dbraw/zinc/08/50/21/169085021.db2.gz QLIYDPSVLVLQMZ-UHFFFAOYSA-N 0 0 166.180 0.363 10 0 ACAERN Fc1cnc2c(c1)OCO2 18532374 169088805 /nfs/dbraw/zinc/08/88/05/169088805.db2.gz KPKGWEQSMXASBP-UHFFFAOYSA-N 0 0 141.101 0.949 10 0 ACAERN Fc1cccnc1NCc1nc[nH]n1 54700655 169088937 /nfs/dbraw/zinc/08/89/37/169088937.db2.gz DVELEPGREHUIHN-UHFFFAOYSA-N 0 0 193.185 0.951 10 0 ACAERN Fc1cnc(=S)[nH]c1 39053323 169089076 /nfs/dbraw/zinc/08/90/76/169089076.db2.gz OWOJAAFKZQLMHZ-UHFFFAOYSA-N 0 0 130.147 0.904 10 0 ACAERN Fc1cnc(NC2CC2)n2cnnc12 253578067 169089081 /nfs/dbraw/zinc/08/90/81/169089081.db2.gz XVNLCNNKZBKQMP-UHFFFAOYSA-N 0 0 193.185 0.838 10 0 ACAERN Fc1cnoc1 95761505 169089134 /nfs/dbraw/zinc/08/91/34/169089134.db2.gz WLAWZTJRKADHFE-UHFFFAOYSA-N 0 0 87.053 0.814 10 0 ACAERN Fc1ccn2cnnc2n1 18559947 169089149 /nfs/dbraw/zinc/08/91/49/169089149.db2.gz QXGONHRJUGTLLL-UHFFFAOYSA-N 0 0 138.105 0.263 10 0 ACAERN Fc1cnc(NC2CC2)n2ncnc12 253568910 169089155 /nfs/dbraw/zinc/08/91/55/169089155.db2.gz LUJCXGHFJONITF-UHFFFAOYSA-N 0 0 193.185 0.838 10 0 ACAERN Fc1ccn2ccnc2n1 18559925 169089252 /nfs/dbraw/zinc/08/92/52/169089252.db2.gz PGMGCMGHOSAMKE-UHFFFAOYSA-N 0 0 137.117 0.868 10 0 ACAERN Fc1cccnc1[C@H]1COCCN1 76136744 169089335 /nfs/dbraw/zinc/08/93/35/169089335.db2.gz OAUFRTGJNBIJOD-MRVPVSSYSA-N 0 0 182.198 0.882 10 0 ACAERN Fc1cn2c(n1)CNCC2 89211607 169089504 /nfs/dbraw/zinc/08/95/04/169089504.db2.gz KFBKEKVNXIRZIQ-UHFFFAOYSA-N 0 0 141.149 0.125 10 0 ACAERN Fc1cccnc1N1CCCN1 306662253 169089534 /nfs/dbraw/zinc/08/95/34/169089534.db2.gz TWFMTGPMTIZYQE-UHFFFAOYSA-N 0 0 167.187 0.935 10 0 ACAERN Fc1cccnc1[C@@H]1COCCN1 76136743 169089741 /nfs/dbraw/zinc/08/97/41/169089741.db2.gz OAUFRTGJNBIJOD-QMMMGPOBSA-N 0 0 182.198 0.882 10 0 ACAERN Fc1cnc(F)nn1 90558739 169089781 /nfs/dbraw/zinc/08/97/81/169089781.db2.gz FEQSLZCCXUCCBJ-UHFFFAOYSA-N 0 0 117.058 0.150 10 0 ACAERN Fc1ncccc1[C@H]1COCCN1 76136746 169090293 /nfs/dbraw/zinc/09/02/93/169090293.db2.gz SONPAFJDCRLVBX-MRVPVSSYSA-N 0 0 182.198 0.882 10 0 ACAERN Fc1ncccc1[C@@H]1COCCN1 76136745 169090426 /nfs/dbraw/zinc/09/04/26/169090426.db2.gz SONPAFJDCRLVBX-QMMMGPOBSA-N 0 0 182.198 0.882 10 0 ACAERN Fc1ncc[nH]c1=S 96308631 169090478 /nfs/dbraw/zinc/09/04/78/169090478.db2.gz NYLPLPRNHCDCCK-UHFFFAOYSA-N 0 0 130.147 0.904 10 0 ACAERN Cc1nc(-c2cncn2C)no1 307736843 168930597 /nfs/dbraw/zinc/93/05/97/168930597.db2.gz SUAYJHWECAMJAN-UHFFFAOYSA-N 0 0 164.168 0.779 10 0 ACAERN Cc1nc(-c2nc[nH]n2)nc(N)c1C 50847289 168931314 /nfs/dbraw/zinc/93/13/14/168931314.db2.gz JAYKHAOMXISXBO-UHFFFAOYSA-N 0 0 190.210 0.461 10 0 ACAERN Cc1nc(C(=O)N[C@H]2C[C@@H]2C)no1 306786061 168932142 /nfs/dbraw/zinc/93/21/42/168932142.db2.gz KIWINMGGVAHUKW-NJGYIYPDSA-N 0 0 181.195 0.516 10 0 ACAERN Cc1nc(C(=O)N[C@H](C)CF)no1 307477652 168932662 /nfs/dbraw/zinc/93/26/62/168932662.db2.gz IDQSLIADURONAX-SCSAIBSYSA-N 0 0 187.174 0.466 10 0 ACAERN Cc1nc(C(=O)N[C@@H](C)CF)no1 306486309 168932866 /nfs/dbraw/zinc/93/28/66/168932866.db2.gz IDQSLIADURONAX-BYPYZUCNSA-N 0 0 187.174 0.466 10 0 ACAERN Cc1nc(C(N)=O)c(C)s1 118600368 168933468 /nfs/dbraw/zinc/93/34/68/168933468.db2.gz SGAJAJAKTYVYSJ-UHFFFAOYSA-N 0 0 156.210 0.859 10 0 ACAERN Cc1nc(C)c(C(=O)N2CCCN2)o1 306984742 168933623 /nfs/dbraw/zinc/93/36/23/168933623.db2.gz MKHBXLOWWSSIDU-UHFFFAOYSA-N 0 0 195.222 0.642 10 0 ACAERN N#CNC(=O)c1cccnc1 2025010 169105264 /nfs/dbraw/zinc/10/52/64/169105264.db2.gz HNKMOYMFMZSZGT-UHFFFAOYSA-N 0 0 147.137 0.292 10 0 ACAERN N#CNC(=N)Nc1cccnc1 26578290 169105330 /nfs/dbraw/zinc/10/53/30/169105330.db2.gz VBKOBCGEDSEGCI-UHFFFAOYSA-N 0 0 161.168 0.499 10 0 ACAERN N#CNC(=O)c1cccc(N)c1 39065557 169105536 /nfs/dbraw/zinc/10/55/36/169105536.db2.gz HYMIDLJORFHPRK-UHFFFAOYSA-N 0 0 161.164 0.480 10 0 ACAERN N#CNc1ccncc1 39051579 169105847 /nfs/dbraw/zinc/10/58/47/169105847.db2.gz VWRHRJBNQRZQMX-UHFFFAOYSA-N 0 0 119.127 0.396 10 0 ACAERN N#CN(C=N)c1ccncc1 45787075 169105873 /nfs/dbraw/zinc/10/58/73/169105873.db2.gz BTHGXCDMJLCEPS-UHFFFAOYSA-N 0 0 146.153 0.976 10 0 ACAERN N#CNC(=O)c1ccncc1 2524946 169105995 /nfs/dbraw/zinc/10/59/95/169105995.db2.gz BIAGWQYHUNVQCD-UHFFFAOYSA-N 0 0 147.137 0.292 10 0 ACAERN N#CN1CCCCC1=O 72231517 169106182 /nfs/dbraw/zinc/10/61/82/169106182.db2.gz DSHBXTLXUSBWIN-UHFFFAOYSA-N 0 0 124.143 0.480 10 0 ACAERN N#CNC(=O)c1ccc(N)cc1 39065585 169106256 /nfs/dbraw/zinc/10/62/56/169106256.db2.gz TTXMBQPCLWNGDO-UHFFFAOYSA-N 0 0 161.164 0.480 10 0 ACAERN N#CN1CCCC1=O 141115884 169106569 /nfs/dbraw/zinc/10/65/69/169106569.db2.gz SUVVSXKEWFUHOA-UHFFFAOYSA-N 0 0 110.116 0.090 10 0 ACAERN N#CNc1cccc(C(N)=O)c1 39065591 169106847 /nfs/dbraw/zinc/10/68/47/169106847.db2.gz DVEYVQMLXDJFGE-UHFFFAOYSA-N 0 0 161.164 0.678 10 0 ACAERN N#CNc1ccc(S(N)(=O)=O)cc1 39054599 169106853 /nfs/dbraw/zinc/10/68/53/169106853.db2.gz PWDRDTFOAFMVKV-UHFFFAOYSA-N 0 0 197.219 0.227 10 0 ACAERN N#CNc1c[nH]ccc1=O 211632349 169106864 /nfs/dbraw/zinc/10/68/64/169106864.db2.gz COSBLNZNFDTRSA-UHFFFAOYSA-N 0 0 135.126 0.268 10 0 ACAERN N#CNc1ncc2c(n1)CCC2=O 72448780 169106868 /nfs/dbraw/zinc/10/68/68/169106868.db2.gz MOBGBFXNIKSDEZ-UHFFFAOYSA-N 0 0 174.163 0.498 10 0 ACAERN N#CNc1ccc(C(N)=O)cc1 39065593 169106933 /nfs/dbraw/zinc/10/69/33/169106933.db2.gz VLKRVGQWKJXFJI-UHFFFAOYSA-N 0 0 161.164 0.678 10 0 ACAERN N#CNc1cccnc1 39259356 169106966 /nfs/dbraw/zinc/10/69/66/169106966.db2.gz JCWMBJNZTLNMBQ-UHFFFAOYSA-N 0 0 119.127 0.975 10 0 ACAERN N#CNc1cccccc1=O 39058989 169106968 /nfs/dbraw/zinc/10/69/68/169106968.db2.gz PFGWORKQLVWRCG-UHFFFAOYSA-N 0 0 146.149 0.940 10 0 ACAERN N#CNCc1ccc(C(N)=O)cc1 253567309 169106971 /nfs/dbraw/zinc/10/69/71/169106971.db2.gz JYCWDMDROODJHL-UHFFFAOYSA-N 0 0 175.191 0.356 10 0 ACAERN N#CNCC(F)(F)F 34513951 169107019 /nfs/dbraw/zinc/10/70/19/169107019.db2.gz FQIHSTUKNKJFJP-UHFFFAOYSA-N 0 0 124.065 0.619 10 0 ACAERN N#CNc1ccccn1 39215249 169107049 /nfs/dbraw/zinc/10/70/49/169107049.db2.gz FBUHFQUZAYMTOM-UHFFFAOYSA-N 0 0 119.127 0.975 10 0 ACAERN N#CNCCc1ccccn1 39051170 169107065 /nfs/dbraw/zinc/10/70/65/169107065.db2.gz QUNUZTBCCCNYIP-UHFFFAOYSA-N 0 0 147.181 0.695 10 0 ACAERN N#CNCc1ccco1 38972823 169107092 /nfs/dbraw/zinc/10/70/92/169107092.db2.gz IONAHSGMTVEWKY-UHFFFAOYSA-N 0 0 122.127 0.850 10 0 ACAERN N#CNc1cnccn1 160986782 169107152 /nfs/dbraw/zinc/10/71/52/169107152.db2.gz PKVWPQNKBVUENA-UHFFFAOYSA-N 0 0 120.115 0.370 10 0 ACAERN N#CN1C=CSC=C1 53628822 169113549 /nfs/dbraw/zinc/11/35/49/169113549.db2.gz HXHZDFQMDMUZDU-UHFFFAOYSA-N 0 0 124.168 0.931 10 0 ACAERN NC(=O)Cc1ccccn1 100186142 169132806 /nfs/dbraw/zinc/13/28/06/169132806.db2.gz CQNOFCUYDNNDPR-ALCCZGGFSA-N 0 0 136.154 0.897 10 0 ACAERN N=C(N=O)C1=CCC=CN1 100498069 169132940 /nfs/dbraw/zinc/13/29/40/169132940.db2.gz NJNUYQDYGLUAAG-AATRIKPKSA-N 0 0 137.142 0.554 10 0 ACAERN N=C(N=O)C1=NCC=CN1 100498092 169133580 /nfs/dbraw/zinc/13/35/80/169133580.db2.gz RYYZBKPHKBOVSQ-PLNGDYQASA-N 0 0 138.130 0.026 10 0 in-vitro ACAERN N/C=C1/C(=O)Nc2ccc(N)cc21 34412978 169133811 /nfs/dbraw/zinc/13/38/11/169133811.db2.gz FQILAAAZAHOGGP-QPJJXVBHSA-N 0 0 175.191 0.521 10 0 ACAERN NC=Cc1c[nH]cn1 255985335 169134017 /nfs/dbraw/zinc/13/40/17/169134017.db2.gz LIULXPQNUGVKSM-UPHRSURJSA-N 0 0 109.132 0.339 10 0 ACAERN N/C=C\c1ncc[nH]1 255972524 169134168 /nfs/dbraw/zinc/13/41/68/169134168.db2.gz FSGJMQCEDCUGCL-UPHRSURJSA-N 0 0 109.132 0.339 10 0 ACAERN N1=NC1C1N=N1 90583613 169134235 /nfs/dbraw/zinc/13/42/35/169134235.db2.gz UWHMUIKYHAXEFH-UHFFFAOYSA-N 0 0 82.066 0.570 10 0 ACAERN NC(=CCc1ccno1)N=O 39112903 169134387 /nfs/dbraw/zinc/13/43/87/169134387.db2.gz RFWWVSVFCWAHCM-OWOJBTEDSA-N 0 0 153.141 0.644 10 0 ACAERN N/C=C\C1=CC=[NH+][C@@H](C(=O)[O-])C1 39058539 169134511 /nfs/dbraw/zinc/13/45/11/169134511.db2.gz WLZUCXIQGPPJFX-BYXPXVBTSA-N 0 0 166.180 0.313 10 0 ACAERN NC=Cc1c[nH]cn1 148922301 169134545 /nfs/dbraw/zinc/13/45/45/169134545.db2.gz LIULXPQNUGVKSM-OWOJBTEDSA-N 0 0 109.132 0.339 10 0 ACAERN NC=Cc1nc2ccccc2[nH]c1=O 100283933 169134553 /nfs/dbraw/zinc/13/45/53/169134553.db2.gz QKNJFZIQUHLSSH-WAYWQWQTSA-N 0 0 187.202 0.853 10 0 ACAERN N/C=C\C1=CC=[NH+][C@H](C(=O)[O-])C1 39058540 169134865 /nfs/dbraw/zinc/13/48/65/169134865.db2.gz WLZUCXIQGPPJFX-YYHMEYGGSA-N 0 0 166.180 0.313 10 0 ACAERN N/N=c1/ccn2ccccc2n1 39081389 169135387 /nfs/dbraw/zinc/13/53/87/169135387.db2.gz KIZDWZGDBBWBLI-XFFZJAGNSA-N 0 0 160.180 0.109 10 0 ACAERN N/C=C/c1ncc[nH]1 211756581 169135421 /nfs/dbraw/zinc/13/54/21/169135421.db2.gz FSGJMQCEDCUGCL-OWOJBTEDSA-N 0 0 109.132 0.339 10 0 ACAERN N/C=C1\C(=O)Nc2ccc(N)cc21 100427039 169135482 /nfs/dbraw/zinc/13/54/82/169135482.db2.gz FQILAAAZAHOGGP-DAXSKMNVSA-N 0 0 175.191 0.521 10 0 ACAERN NC(=O)C=C(N)NCc1ccccc1 1598636 169135943 /nfs/dbraw/zinc/13/59/43/169135943.db2.gz YCYUMKFPFWPRER-UHFFFAOYSA-N 0 0 191.234 0.629 10 0 ACAERN NC(=[NH2+])CCCC(=O)[O-] 28232094 169136174 /nfs/dbraw/zinc/13/61/74/169136174.db2.gz MKXDCLLPQDWCDQ-UHFFFAOYSA-N 0 0 130.147 0.177 10 0 ACAERN NC(=[NH2+])CCCCCC(=O)[O-] 96663776 169136242 /nfs/dbraw/zinc/13/62/42/169136242.db2.gz QIWINKZMVWJVPX-UHFFFAOYSA-N 0 0 158.201 0.957 10 0 ACAERN NC(=[NH2+])CSc1nccc(=O)[n-]1 20483971 169136955 /nfs/dbraw/zinc/13/69/55/169136955.db2.gz GLAIWFDLIDARAC-UHFFFAOYSA-N 0 0 184.224 0.210 10 0 ACAERN NC(=[NH2+])NCc1cccc(C(=O)[O-])c1 3591784 169137366 /nfs/dbraw/zinc/13/73/66/169137366.db2.gz TXDDMDVTPDDPIM-UHFFFAOYSA-N 0 0 193.206 0.368 10 0 ACAERN NC(=[NH2+])NC[C@H]1CC[C@H](C(=O)[O-])CC1 250518468 169137583 /nfs/dbraw/zinc/13/75/83/169137583.db2.gz JBRMEFWJFBHUKG-LJGSYFOKSA-N 0 0 199.254 0.360 10 0 ACAERN NC(=[NH2+])Cc1ccc(C(=O)[O-])o1 83270548 169137808 /nfs/dbraw/zinc/13/78/08/169137808.db2.gz FEOUEEWSPDBQOV-UHFFFAOYSA-N 0 0 168.152 0.456 10 0 ACAERN NC(=[NH2+])N1CCC(CCC(=O)[O-])CC1 34593465 169138195 /nfs/dbraw/zinc/13/81/95/169138195.db2.gz FURFBEMWMQZGOF-UHFFFAOYSA-N 0 0 199.254 0.457 10 0 ACAERN NC(N)=NC(=O)NC1CCCCC1 39348648 169138551 /nfs/dbraw/zinc/13/85/51/169138551.db2.gz CBIUZAMNSSXWAS-UHFFFAOYSA-N 0 0 184.243 0.512 10 0 ACAERN NC(N)N=NCc1ccccc1F 71499021 169138777 /nfs/dbraw/zinc/13/87/77/169138777.db2.gz KNQKGEQRBGVSSN-UHFFFAOYSA-N 0 0 182.202 0.313 10 0 ACAERN NC(N)N=NCc1cccc(Cl)c1 71507781 169138787 /nfs/dbraw/zinc/13/87/87/169138787.db2.gz SCYHONYSURRMOU-UHFFFAOYSA-N 0 0 198.657 0.828 10 0 ACAERN NC(=[NH2+])SCCCC(=O)[O-] 28238911 169138820 /nfs/dbraw/zinc/13/88/20/169138820.db2.gz YQZDJDRCUXCZKR-UHFFFAOYSA-N 0 0 162.214 0.478 10 0 ACAERN NC(=[NH2+])Nc1cccc(C(=O)[O-])c1 3597277 169139292 /nfs/dbraw/zinc/13/92/92/169139292.db2.gz STUCMBRFCQKITK-UHFFFAOYSA-N 0 0 179.179 0.690 10 0 ACAERN NC(=[NH2+])Nc1ccc(C(=O)[O-])c(O)c1 45323654 169139399 /nfs/dbraw/zinc/13/93/99/169139399.db2.gz CELYHMYZSYVKJJ-UHFFFAOYSA-N 0 0 195.178 0.396 10 0 ACAERN NC(N)N=NCc1ccc(Cl)cc1 71507782 169139425 /nfs/dbraw/zinc/13/94/25/169139425.db2.gz YFDLZRCTRWASMM-UHFFFAOYSA-N 0 0 198.657 0.828 10 0 ACAERN NC(=[NH2+])N[C@H]1CCCC[C@H]1C(=O)[O-] 28237988 169139444 /nfs/dbraw/zinc/13/94/44/169139444.db2.gz DLZTURIPRCZIJQ-RITPCOANSA-N 0 0 185.227 0.113 10 0 ACAERN NC(=[NH2+])N[C@H]1CCCC[C@@H]1C(=O)[O-] 28235605 169139594 /nfs/dbraw/zinc/13/95/94/169139594.db2.gz DLZTURIPRCZIJQ-WDSKDSINSA-N 0 0 185.227 0.113 10 0 ACAERN NC(N)N=NCc1ccccc1Cl 71507780 169139776 /nfs/dbraw/zinc/13/97/76/169139776.db2.gz GVZBQUOUPXTTLM-UHFFFAOYSA-N 0 0 198.657 0.828 10 0 ACAERN NC(=[NH2+])c1c(N)cccc1[O-] 39059224 169139927 /nfs/dbraw/zinc/13/99/27/169139927.db2.gz WQCPLGXVBBAIQA-UHFFFAOYSA-N 0 0 151.169 0.258 10 0 ACAERN NC(=[NH2+])Nc1cc(N)cc(C(=O)[O-])c1 3591729 169139953 /nfs/dbraw/zinc/13/99/53/169139953.db2.gz GKIXZKLTUITMPI-UHFFFAOYSA-N 0 0 194.194 0.272 10 0 ACAERN NC(N)N=NCc1ccc(F)cc1 71499023 169139965 /nfs/dbraw/zinc/13/99/65/169139965.db2.gz TWAOPANVYWLJFJ-UHFFFAOYSA-N 0 0 182.202 0.313 10 0 ACAERN NC(N)N=NCCc1ccccc1 2034875 169139997 /nfs/dbraw/zinc/13/99/97/169139997.db2.gz NMLWFEJUWANVHA-UHFFFAOYSA-N 0 0 178.239 0.217 10 0 ACAERN N=C(N)c1c(F)c(F)nc(F)c1F 1442841 169140168 /nfs/dbraw/zinc/14/01/68/169140168.db2.gz WEWMVZGTODFONZ-UHFFFAOYSA-N 0 0 193.103 0.922 10 0 ACAERN N=C(N)c1nnc2sccn12 75847901 169140511 /nfs/dbraw/zinc/14/05/11/169140511.db2.gz FDFJZHUQBVVVTA-UHFFFAOYSA-N 0 0 167.197 0.075 10 0 ACAERN NC(=[NH2+])c1cccn1CCC(=O)[O-] 28232040 169140549 /nfs/dbraw/zinc/14/05/49/169140549.db2.gz LUUWZJOSOLLKIT-UHFFFAOYSA-N 0 0 181.195 0.247 10 0 ACAERN [NH2+]=C(NC1CCCCC1)C(=O)[O-] 75559720 169140624 /nfs/dbraw/zinc/14/06/24/169140624.db2.gz WTZFHQNZFALPHB-UHFFFAOYSA-N 0 0 170.212 0.971 10 0 ACAERN N=C(N)c1ccc(C(F)(F)F)nn1 75896229 169140702 /nfs/dbraw/zinc/14/07/02/169140702.db2.gz LRVHUIRQXMLGAM-UHFFFAOYSA-N 0 0 190.128 0.779 10 0 ACAERN N=C(N)c1nc2ccncc2s1 75847727 169140868 /nfs/dbraw/zinc/14/08/68/169140868.db2.gz ATDKBMYXJZIBJS-UHFFFAOYSA-N 0 0 178.220 0.975 10 0 ACAERN N=C(N)c1nc2ccccc2[nH]c1=O 238613100 169140909 /nfs/dbraw/zinc/14/09/09/169140909.db2.gz OXKDBFCFQUVRGM-UHFFFAOYSA-N 0 0 188.190 0.207 10 0 ACAERN N=C(NC1CC1)c1cnccn1 62994810 169140953 /nfs/dbraw/zinc/14/09/53/169140953.db2.gz MOSCLKGCXMWYQS-UHFFFAOYSA-N 0 0 162.196 0.554 10 0 ACAERN N=C(N)c1cnn(-c2ccccc2)n1 36893263 169140985 /nfs/dbraw/zinc/14/09/85/169140985.db2.gz FWSOLXLZSSZBLM-UHFFFAOYSA-N 0 0 187.206 0.551 10 0 ACAERN NC(=[NH2+])c1cccc(F)c1[O-] 39125672 169141253 /nfs/dbraw/zinc/14/12/53/169141253.db2.gz LONCFLYUBNVWNF-UHFFFAOYSA-N 0 0 154.144 0.815 10 0 ACAERN N=C(N)c1nc2cccnc2s1 75847728 169141309 /nfs/dbraw/zinc/14/13/09/169141309.db2.gz RBRDKBPXQSVQCM-UHFFFAOYSA-N 0 0 178.220 0.975 10 0 ACAERN N=C(N)c1nc2ncccc2o1 75847705 169141356 /nfs/dbraw/zinc/14/13/56/169141356.db2.gz KKOYHIHZMDTEQK-UHFFFAOYSA-N 0 0 162.152 0.507 10 0 ACAERN [NH2+]=C(NCC(=O)[O-])c1ccncc1 145014368 169141500 /nfs/dbraw/zinc/14/15/00/169141500.db2.gz TXDMMXRBAMKTPP-UHFFFAOYSA-N 0 0 179.179 0.081 10 0 ACAERN [NH2+]=C(NCCO)c1ccccc1[O-] 75569963 169141823 /nfs/dbraw/zinc/14/18/23/169141823.db2.gz FKHBCMLJUWPBBC-UHFFFAOYSA-N 0 0 180.207 0.299 10 0 ACAERN NC(=[NH2+])c1ccc(NCC(=O)[O-])cc1 62565948 169141836 /nfs/dbraw/zinc/14/18/36/169141836.db2.gz LXUXHIBNHAQIJI-UHFFFAOYSA-N 0 0 193.206 0.467 10 0 ACAERN NC(=[NH2+])c1ccc(O)cc1[O-] 33845065 169141962 /nfs/dbraw/zinc/14/19/62/169141962.db2.gz NTBJXJQBQPPABZ-UHFFFAOYSA-N 0 0 152.153 0.382 10 0 ACAERN NC(=[NH2+])c1ccnc(Cl)c1[O-] 98090177 169142034 /nfs/dbraw/zinc/14/20/34/169142034.db2.gz UKMUFJJXCSMKIN-UHFFFAOYSA-N 0 0 171.587 0.725 10 0 ACAERN N=C(N)c1nc2cnccc2s1 75847730 169142079 /nfs/dbraw/zinc/14/20/79/169142079.db2.gz KIRWVEHFWMKNFS-UHFFFAOYSA-N 0 0 178.220 0.975 10 0 ACAERN N=C(N)c1nc2c(s1)COCC2 75847724 169142112 /nfs/dbraw/zinc/14/21/12/169142112.db2.gz ZPFZTYUHSYICAJ-UHFFFAOYSA-N 0 0 183.236 0.500 10 0 ACAERN [NH2+]=C(NO)NCc1ccccc1 29316109 169142335 /nfs/dbraw/zinc/14/23/35/169142335.db2.gz VXOCEOWXFITVBV-UHFFFAOYSA-N 0 0 165.196 0.690 10 0 ACAERN Nc1cnc2ccccc2c1 100301273 169142342 /nfs/dbraw/zinc/14/23/42/169142342.db2.gz TYKBASBVACVZAS-UHFFFAOYSA-N 0 0 144.177 0.120 10 0 ACAERN NC(=O)NC(=O)C=Cc1ccco1 48307267 169142365 /nfs/dbraw/zinc/14/23/65/169142365.db2.gz OQDFNZKTCBYWQZ-ARJAWSKDSA-N 0 0 180.163 0.902 10 0 ACAERN Nc1cc(=O)[nH]c2ccnn12 216018960 169142370 /nfs/dbraw/zinc/14/23/70/169142370.db2.gz HRHQCZAGMKXUKB-UHFFFAOYSA-N 0 0 150.141 0.051 10 0 ACAERN N=NC(N)NCc1ccccc1 4334 169142413 /nfs/dbraw/zinc/14/24/13/169142413.db2.gz SMXJSTNXPBXBOR-UHFFFAOYSA-N 0 0 164.212 0.174 10 0 ACAERN N=NC(N)NCCc1ccccc1 11146 169142467 /nfs/dbraw/zinc/14/24/67/169142467.db2.gz RPKIHDYRTLPHHX-UHFFFAOYSA-N 0 0 178.239 0.217 10 0 ACAERN [NH2+]=C(NO)c1ccc2c[nH]nc2c1 76189023 169142490 /nfs/dbraw/zinc/14/24/90/169142490.db2.gz IEQQILGQEYFTBP-UHFFFAOYSA-N 0 0 176.179 0.867 10 0 ACAERN Nc1cncnc1 100322889 169142557 /nfs/dbraw/zinc/14/25/57/169142557.db2.gz RLJNQMCHACILDH-UHFFFAOYSA-N 0 0 95.105 0.119 10 0 ACAERN [NH2+]=C(NO)c1ccc(O)c(F)c1 36888003 169142719 /nfs/dbraw/zinc/14/27/19/169142719.db2.gz IRXKMKHROUUOLJ-UHFFFAOYSA-N 0 0 170.143 0.835 10 0 ACAERN Nc1cc(=O)nc2sccn12 20854419 169142807 /nfs/dbraw/zinc/14/28/07/169142807.db2.gz KTJJLRVDKWNEKD-UHFFFAOYSA-N 0 0 167.193 0.770 10 0 ACAERN [NH2+]=C(NO)c1ccc2n[nH]cc2c1 76189022 169142827 /nfs/dbraw/zinc/14/28/27/169142827.db2.gz GMRJDEPRPOJLOU-UHFFFAOYSA-N 0 0 176.179 0.867 10 0 ACAERN N=C(NO)c1nc2c(s1)C[NH2+]CC2 75848140 169142879 /nfs/dbraw/zinc/14/28/79/169142879.db2.gz BPGUYHGAFWUUKC-UHFFFAOYSA-N 0 0 198.251 0.093 10 0 ACAERN [NH2+]=C(NO)c1cnc2[nH]cnc2c1 45820669 169142918 /nfs/dbraw/zinc/14/29/18/169142918.db2.gz WEQIFITZIPKUPB-UHFFFAOYSA-N 0 0 177.167 0.262 10 0 ACAERN N=NC(N)NCc1ccccc1Cl 2009332 169143054 /nfs/dbraw/zinc/14/30/54/169143054.db2.gz UNIZOJQZQBNABM-UHFFFAOYSA-N 0 0 198.657 0.828 10 0 ACAERN N=C(NO)c1nnc2sccn12 75848301 169143121 /nfs/dbraw/zinc/14/31/21/169143121.db2.gz VMZSYBVAWZLCMO-UHFFFAOYSA-N 0 0 183.196 0.095 10 0 ACAERN N=C(c1nsnc1N)N1CCCC1 1631123 169143149 /nfs/dbraw/zinc/14/31/49/169143149.db2.gz FZCALGKPXJXYCD-UHFFFAOYSA-N 0 0 197.267 0.541 10 0 ACAERN N=C1C(=O)NC(=O)[C@@H]1c1ccccc1 8618452 169143152 /nfs/dbraw/zinc/14/31/52/169143152.db2.gz TZPXVAQEZCGNBR-SSDOTTSWSA-N 0 0 188.186 0.446 10 0 ACAERN N=C(NN)C(Cl)(Cl)Cl 4203853 169143161 /nfs/dbraw/zinc/14/31/61/169143161.db2.gz DAMAGPSKWVJEEW-UHFFFAOYSA-N 0 0 176.434 0.797 10 0 ACAERN N=C(NN)c1cc(Cl)ccn1 68577003 169143176 /nfs/dbraw/zinc/14/31/76/169143176.db2.gz SBHVCNJYBNOYDE-UHFFFAOYSA-N 0 0 170.603 0.524 10 0 ACAERN NC(=O)c1cn2c(n1)CCC2 335508591 169143191 /nfs/dbraw/zinc/14/31/91/169143191.db2.gz WNUKIGWJNRKXRG-UHFFFAOYSA-N 0 0 151.169 0.713 10 0 ACAERN N=C(Nc1ccccc1)C(N)=O 34109646 169143197 /nfs/dbraw/zinc/14/31/97/169143197.db2.gz PCWRSWOIJIXKLL-UHFFFAOYSA-N 0 0 163.180 0.561 10 0 ACAERN [NH2+]=C(Nc1ncccn1)N1CCCC1 253574533 169143219 /nfs/dbraw/zinc/14/32/19/169143219.db2.gz SSQKXWWARJDPJU-UHFFFAOYSA-N 0 0 191.238 0.919 10 0 ACAERN [NH2+]=C(NO)c1cccc2n[nH]cc12 76189026 169143224 /nfs/dbraw/zinc/14/32/24/169143224.db2.gz JEUWLZRAXQTRKA-UHFFFAOYSA-N 0 0 176.179 0.867 10 0 ACAERN [NH2+]=C(NO)c1cncc2[nH]ccc12 89212913 169143278 /nfs/dbraw/zinc/14/32/78/169143278.db2.gz UOANIHOZADYOKT-UHFFFAOYSA-N 0 0 176.179 0.867 10 0 ACAERN [NH2+]=C(NO)c1c[nH]c2ncncc12 89223792 169143291 /nfs/dbraw/zinc/14/32/91/169143291.db2.gz MMDCBIOVSPELPT-UHFFFAOYSA-N 0 0 177.167 0.262 10 0 ACAERN NNC(=[NH2+])c1cc(Cl)ccc1[O-] 75851382 169143320 /nfs/dbraw/zinc/14/33/20/169143320.db2.gz GJCABYJCSXWZIH-UHFFFAOYSA-N 0 0 185.614 0.834 10 0 ACAERN N=C(c1cnccn1)N1CCCC1 62995382 169143347 /nfs/dbraw/zinc/14/33/47/169143347.db2.gz SDWFBWOWALWORQ-UHFFFAOYSA-N 0 0 176.223 0.898 10 0 ACAERN N=C1C=NCN=C1 100322338 169143425 /nfs/dbraw/zinc/14/34/25/169143425.db2.gz KEYPVAFHWHPCOK-UHFFFAOYSA-N 0 0 95.105 0.119 10 0 ACAERN [NH2+]=C(NO)c1ccnc2[nH]cnc12 44550836 169143451 /nfs/dbraw/zinc/14/34/51/169143451.db2.gz NTYWBFRWAVEGIJ-UHFFFAOYSA-N 0 0 177.167 0.262 10 0 ACAERN N=C(NO)c1nc2cnccc2s1 75848143 169143507 /nfs/dbraw/zinc/14/35/07/169143507.db2.gz UAJOCJQTWNLGTA-UHFFFAOYSA-N 0 0 194.219 0.995 10 0 ACAERN N=[S@@](N)c1cc(O)ccc1O 35570324 169143984 /nfs/dbraw/zinc/14/39/84/169143984.db2.gz KADICMHQIYDTEN-UHFFFAOYSA-N 0 0 172.209 0.711 10 0 ACAERN N=C1SC[C@@H](CO)S1 205766305 169144115 /nfs/dbraw/zinc/14/41/15/169144115.db2.gz ZBQUIISPXVEQIZ-GSVOUGTGSA-N 0 0 149.240 0.762 10 0 ACAERN NC1=NC(=O)N[C@H]1C1CC1 23848306 169144147 /nfs/dbraw/zinc/14/41/47/169144147.db2.gz UEOKVRCBXZGLBE-BYPYZUCNSA-N 0 0 139.158 0.055 10 0 ACAERN N=C1SCCN1C(N)=O 39064393 169144347 /nfs/dbraw/zinc/14/43/47/169144347.db2.gz GRPJSIRTWZRICY-UHFFFAOYSA-N 0 0 145.187 0.049 10 0 ACAERN N=CN(O)c1ccncn1 39053048 169144417 /nfs/dbraw/zinc/14/44/17/169144417.db2.gz FJJXXYSHNVXTHM-UHFFFAOYSA-N 0 0 138.130 0.279 10 0 ACAERN N=C1NC(=N)c2cnccc21 95923193 169144624 /nfs/dbraw/zinc/14/46/24/169144624.db2.gz WWDYXDFRZROXTJ-UHFFFAOYSA-N 0 0 146.153 0.126 10 0 ACAERN NC1=CSc2nnc(C3CC3)n2N1 71485123 169144628 /nfs/dbraw/zinc/14/46/28/169144628.db2.gz CJTMMRKSTZXQTQ-UHFFFAOYSA-N 0 0 195.251 0.782 10 0 ACAERN N=Cc1ccncc1O 72230817 169144696 /nfs/dbraw/zinc/14/46/96/169144696.db2.gz ZORIVXZZSDMYAV-UHFFFAOYSA-N 0 0 122.127 0.785 10 0 ACAERN N=C1NC(=N)c2cc(F)ccc21 39089031 169144702 /nfs/dbraw/zinc/14/47/02/169144702.db2.gz RCPQLCVQAGCKDZ-UHFFFAOYSA-N 0 0 163.155 0.870 10 0 ACAERN N=C1CN=CS1 100322898 169144725 /nfs/dbraw/zinc/14/47/25/169144725.db2.gz QHIOLBPRJHUOEC-UHFFFAOYSA-N 0 0 100.146 0.739 10 0 ACAERN N=C1N=C2C=CC=CN2C1=O 39079822 169144729 /nfs/dbraw/zinc/14/47/29/169144729.db2.gz VEDCCIDFYGVJCE-UHFFFAOYSA-N 0 0 147.137 0.288 10 0 ACAERN N=C1CN(CCc2ccccc2)NO1 3631134 169144777 /nfs/dbraw/zinc/14/47/77/169144777.db2.gz DHBWPOLKKYMHCS-UHFFFAOYSA-N 0 0 191.234 0.958 10 0 ACAERN NC1=NC(=S)SCC1 37630276 169145051 /nfs/dbraw/zinc/14/50/51/169145051.db2.gz IJAYXCJMQUTCCM-UHFFFAOYSA-N 0 0 146.240 0.975 10 0 ACAERN N=C1NC(=O)[C@@H]2CC[C@H]12 17174235 169145288 /nfs/dbraw/zinc/14/52/88/169145288.db2.gz FBVYQFJUKGYBHK-IUYQGCFVSA-N 0 0 124.143 0.120 10 0 ACAERN NC1=NC(=O)NC1=C(Cl)Cl 45821135 169145349 /nfs/dbraw/zinc/14/53/49/169145349.db2.gz BZMJMJKGWJXFNR-UHFFFAOYSA-N 0 0 179.994 0.923 10 0 ACAERN NC1=NC(=O)NC12CCSCC2 44396395 169145385 /nfs/dbraw/zinc/14/53/85/169145385.db2.gz DCFXPEXSOARRDK-UHFFFAOYSA-N 0 0 185.252 0.542 10 0 ACAERN N=C1SCCN1C(N)=S 39124605 169145414 /nfs/dbraw/zinc/14/54/14/169145414.db2.gz GHAOIFQBFGYSAL-UHFFFAOYSA-N 0 0 161.255 0.214 10 0 ACAERN N=C1SC[C@H](CO)S1 205766284 169145463 /nfs/dbraw/zinc/14/54/63/169145463.db2.gz ZBQUIISPXVEQIZ-VKHMYHEASA-N 0 0 149.240 0.762 10 0 ACAERN NC1=NC(=O)N[C@@H]1C1CC1 23848303 169145530 /nfs/dbraw/zinc/14/55/30/169145530.db2.gz UEOKVRCBXZGLBE-SCSAIBSYSA-N 0 0 139.158 0.055 10 0 ACAERN N=c1c2c(F)cccc2ncn1N 4289180 169145570 /nfs/dbraw/zinc/14/55/70/169145570.db2.gz UYBQZQWUQVDLNX-UHFFFAOYSA-N 0 0 178.170 0.369 10 0 ACAERN NC(=O)/C=C/c1ccns1 44278492 169145738 /nfs/dbraw/zinc/14/57/38/169145738.db2.gz NOISTAHLPVWBLO-OWOJBTEDSA-N 0 0 154.194 0.642 10 0 ACAERN NC(=O)/C=C/c1cc[nH]c1 28538435 169145774 /nfs/dbraw/zinc/14/57/74/169145774.db2.gz IXHMPUDATSJPHY-OWOJBTEDSA-N 0 0 136.154 0.513 10 0 ACAERN NC(=O)C=Cc1n[nH]cc1Cl 44262833 169145801 /nfs/dbraw/zinc/14/58/01/169145801.db2.gz PYWJDOCXXWVJGG-UPHRSURJSA-N 0 0 171.587 0.562 10 0 ACAERN NC(=O)/C=C/c1cc(O)ccc1O 44258409 169145867 /nfs/dbraw/zinc/14/58/67/169145867.db2.gz OKNMIIRQKHNCOM-DAFODLJHSA-N 0 0 179.175 0.596 10 0 ACAERN NC(=O)/C=C/c1cnn2ccccc12 44278965 169145902 /nfs/dbraw/zinc/14/59/02/169145902.db2.gz KDRXNQSGGKNGHR-SNAWJCMRSA-N 0 0 187.202 0.833 10 0 ACAERN NC(=O)/C=C/c1cccnc1N 44260408 169145905 /nfs/dbraw/zinc/14/59/05/169145905.db2.gz YURCLJNRBYVIQQ-ONEGZZNKSA-N 0 0 163.180 0.162 10 0 ACAERN NC(=O)Cc1ccccn1 100448206 169145928 /nfs/dbraw/zinc/14/59/28/169145928.db2.gz KAALRZFTCIQQJL-WAYWQWQTSA-N 0 0 136.154 0.029 10 0 ACAERN NC(=O)/C=C\c1ccc(F)nc1 44279192 169145929 /nfs/dbraw/zinc/14/59/29/169145929.db2.gz QDCLPGMOFSORFI-RQOWECAXSA-N 0 0 166.155 0.719 10 0 ACAERN NC(=O)C(=S)Nc1ccccc1O 20508137 169145941 /nfs/dbraw/zinc/14/59/41/169145941.db2.gz CWEBMTKMFHDVCT-UHFFFAOYSA-N 0 0 196.231 0.617 10 0 ACAERN NC(=O)/C=C/C1=NCCC1 5047705 169145989 /nfs/dbraw/zinc/14/59/89/169145989.db2.gz SJFPWBFXBOZGTB-ONEGZZNKSA-N 0 0 138.170 0.263 10 0 in-vitro ACAERN NC(=O)/C=C\c1ccncc1F 44262484 169146003 /nfs/dbraw/zinc/14/60/03/169146003.db2.gz PVQTWOHMBSZOCZ-UPHRSURJSA-N 0 0 166.155 0.719 10 0 ACAERN NC(=O)C(=S)NCc1ccccc1 20522688 169146117 /nfs/dbraw/zinc/14/61/17/169146117.db2.gz MNDRRTNIAUCLQO-UHFFFAOYSA-N 0 0 194.259 0.589 10 0 ACAERN NC(=O)/C=C/c1ncccc1N 44279150 169146137 /nfs/dbraw/zinc/14/61/37/169146137.db2.gz VQMQOFZHBBINNP-ONEGZZNKSA-N 0 0 163.180 0.162 10 0 ACAERN NC(=O)/C=C/c1ccccc1O 39244149 169146143 /nfs/dbraw/zinc/14/61/43/169146143.db2.gz WGPCXUHHAIEMGI-AATRIKPKSA-N 0 0 163.176 0.891 10 0 ACAERN NC(=O)/C=C/c1cncs1 44260516 169146187 /nfs/dbraw/zinc/14/61/87/169146187.db2.gz JMZFUOOTUCQNKK-OWOJBTEDSA-N 0 0 154.194 0.642 10 0 ACAERN NC(=O)/C=C/c1ccc(O)cc1O 36459025 169146207 /nfs/dbraw/zinc/14/62/07/169146207.db2.gz GQZADIZHLWKXEK-DUXPYHPUSA-N 0 0 179.175 0.596 10 0 ACAERN NC(=O)C1(C(N)=S)CCCC1 44773491 169146259 /nfs/dbraw/zinc/14/62/59/169146259.db2.gz SFHBLRQXHHAVQI-UHFFFAOYSA-N 0 0 172.253 0.318 10 0 ACAERN NC(=O)/C=C/c1ccncc1 39051100 169146282 /nfs/dbraw/zinc/14/62/82/169146282.db2.gz ZECBTQHPPSOJPN-OWOJBTEDSA-N 0 0 148.165 0.580 10 0 ACAERN NC(=O)C(=O)C=C1CCCN1 100057221 169146289 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21948612 169204494 /nfs/dbraw/zinc/20/44/94/169204494.db2.gz JZAMKSNIVBCJIQ-SNVBAGLBSA-N 0 0 189.218 0.622 10 0 ACAERN [NH3+]C[C@@H](O)c1cn2ccccc2n1 82869606 169204504 /nfs/dbraw/zinc/20/45/04/169204504.db2.gz XGOYRYRJIZEZIU-MRVPVSSYSA-N 0 0 177.207 0.326 10 0 ACAERN [NH3+]C[C@@H](O)c1nc2ccncc2s1 76166570 169204525 /nfs/dbraw/zinc/20/45/25/169204525.db2.gz IHDYLMMCLCEKNA-ZCFIWIBFSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+]C[C@@H](O)c1cccc(Cl)n1 34321326 169204563 /nfs/dbraw/zinc/20/45/63/169204563.db2.gz NMJFNAFTBJFGAK-ZCFIWIBFSA-N 0 0 172.615 0.727 10 0 ACAERN [NH3+]C[C@@H](O)c1n[nH]c2ccccc12 82398370 169204645 /nfs/dbraw/zinc/20/46/45/169204645.db2.gz VUTYRIMMEOGFQL-MRVPVSSYSA-N 0 0 177.207 0.555 10 0 ACAERN [NH3+]C[C@@H](O)c1nc2cnccc2s1 76166574 169204651 /nfs/dbraw/zinc/20/46/51/169204651.db2.gz IILQPAZZGZYLFW-ZCFIWIBFSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+]C[C@@H](O)c1ncnc2ccccc12 83277263 169204801 /nfs/dbraw/zinc/20/48/01/169204801.db2.gz HGUDLEQAIYKUIY-SECBINFHSA-N 0 0 189.218 0.622 10 0 ACAERN [NH3+]C[C@@H](O)c1nc2ncccc2o1 76166538 169205069 /nfs/dbraw/zinc/20/50/69/169205069.db2.gz BLNQHHDLOAOYEB-RXMQYKEDSA-N 0 0 179.179 0.215 10 0 ACAERN [NH3+]C[C@@H](O)c1nc2cc(F)ccc2o1 82908517 169205080 /nfs/dbraw/zinc/20/50/80/169205080.db2.gz HKSHWYACQRBJJC-SSDOTTSWSA-N 0 0 196.181 0.959 10 0 ACAERN [NH3+]C[C@@H](O)c1cccnc1F 76166526 169205084 /nfs/dbraw/zinc/20/50/84/169205084.db2.gz CSPKXZDYFTVEPU-ZCFIWIBFSA-N 0 0 156.160 0.213 10 0 ACAERN [NH3+]C[C@@H](O)c1cc(F)cc(C(=O)[O-])c1 76166488 169205113 /nfs/dbraw/zinc/20/51/13/169205113.db2.gz CODOJOWZQLTHFA-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+]C[C@@H](O)c1nc2ccccc2o1 82870155 169205132 /nfs/dbraw/zinc/20/51/32/169205132.db2.gz UFHPPCSINXCYQD-SSDOTTSWSA-N 0 0 178.191 0.820 10 0 ACAERN [NH3+]C[C@@H](O)c1coc(C2CC2)n1 83270646 169205135 /nfs/dbraw/zinc/20/51/35/169205135.db2.gz LVPAGXBTWTZELZ-SSDOTTSWSA-N 0 0 168.196 0.544 10 0 ACAERN [NH3+]C[C@@H](O)c1ccccc1C(=O)[O-] 76166478 169205144 /nfs/dbraw/zinc/20/51/44/169205144.db2.gz MKVJXVMNSVZBKB-MRVPVSSYSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+]C[C@@H](O)c1cscn1 39134746 169205191 /nfs/dbraw/zinc/20/51/91/169205191.db2.gz FETUKTSGBFOXNJ-RXMQYKEDSA-N 0 0 144.199 0.135 10 0 ACAERN [NH3+]C[C@@H](O)c1onc2ccccc12 82870160 169205217 /nfs/dbraw/zinc/20/52/17/169205217.db2.gz UBOXCLOLPPALBX-MRVPVSSYSA-N 0 0 178.191 0.820 10 0 ACAERN [NH3+]C[C@@H](O)c1cc2cnccc2o1 82870212 169205274 /nfs/dbraw/zinc/20/52/74/169205274.db2.gz YSYGZIJAJUSNDW-SSDOTTSWSA-N 0 0 178.191 0.820 10 0 ACAERN [NH3+]C[C@@H](O)c1cccc(C(=O)[O-])c1 76166476 169205287 /nfs/dbraw/zinc/20/52/87/169205287.db2.gz RGEYGYJYAKHBEA-MRVPVSSYSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+]C[C@@H](O)c1nc2cccnc2s1 76166572 169205407 /nfs/dbraw/zinc/20/54/07/169205407.db2.gz HJRVTVABDUNEDJ-ZCFIWIBFSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+]C[C@@H](O)c1ccc(O)c(C(=O)[O-])c1 27854833 169205443 /nfs/dbraw/zinc/20/54/43/169205443.db2.gz DYYFGNYVQPOVCX-MRVPVSSYSA-N 0 0 197.190 0.083 10 0 ACAERN [NH3+]C[C@@H](O)c1ccc(O)c(F)c1 2008093 169205564 /nfs/dbraw/zinc/20/55/64/169205564.db2.gz TYFNBAWXKVCFMT-MRVPVSSYSA-N 0 0 171.171 0.523 10 0 ACAERN [NH3+]C[C@@H](O)c1ncn2c1CCCC2 82874142 169205583 /nfs/dbraw/zinc/20/55/83/169205583.db2.gz QLPFSAMLKHWNIZ-MRVPVSSYSA-N 0 0 181.239 0.212 10 0 ACAERN [NH3+]C[C@@H](Oc1cccc(F)c1)C(=O)[O-] 77296506 169205942 /nfs/dbraw/zinc/20/59/42/169205942.db2.gz OOXSLOPIOUKMES-MRVPVSSYSA-N 0 0 199.181 0.616 10 0 ACAERN [NH3+]C[C@@H](Oc1ccccc1F)C(=O)[O-] 77296504 169206086 /nfs/dbraw/zinc/20/60/86/169206086.db2.gz ZXKPXNADHKLMBS-MRVPVSSYSA-N 0 0 199.181 0.616 10 0 ACAERN NC[C@@H]1CCCC[N@@H+]1CCC(=O)[O-] 44559182 169206683 /nfs/dbraw/zinc/20/66/83/169206683.db2.gz GFSRELSTNWIPRV-QMMMGPOBSA-N 0 0 186.255 0.274 10 0 ACAERN [NH3+]C[C@@H]1CCC[C@@H](CC(=O)[O-])O1 82399735 169207372 /nfs/dbraw/zinc/20/73/72/169207372.db2.gz VGAZKTYLZXHRJT-BQBZGAKWSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+]C[C@@H]1CCCc2[nH]nc(C(=O)[O-])c21 82827880 169208279 /nfs/dbraw/zinc/20/82/79/169208279.db2.gz WJOAHTBAADAZGU-YFKPBYRVSA-N 0 0 195.222 0.487 10 0 ACAERN [NH3+]C[C@@H]1CCC[C@H](CC(=O)[O-])O1 82399734 169208522 /nfs/dbraw/zinc/20/85/22/169208522.db2.gz VGAZKTYLZXHRJT-RQJHMYQMSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+]C[C@@H]1CC[C@@H](C(=O)[O-])C1 82839403 169209283 /nfs/dbraw/zinc/20/92/83/169209283.db2.gz RAXKJSXRJPFMFX-PHDIDXHHSA-N 0 0 143.186 0.446 10 0 ACAERN [NH3+]C[C@@H]1CC[C@H](C(=O)[O-])C1 82839400 169209556 /nfs/dbraw/zinc/20/95/56/169209556.db2.gz RAXKJSXRJPFMFX-RITPCOANSA-N 0 0 143.186 0.446 10 0 ACAERN [NH3+]C[C@@H]1CC[C@@H](CC(=O)[O-])S1 98103150 169209662 /nfs/dbraw/zinc/20/96/62/169209662.db2.gz RICYNMXDKZKUAL-WDSKDSINSA-N 0 0 175.253 0.684 10 0 ACAERN [NH3+]C[C@@H]1CC[C@H](CC(=O)[O-])S1 98103152 169210004 /nfs/dbraw/zinc/21/00/04/169210004.db2.gz RICYNMXDKZKUAL-RITPCOANSA-N 0 0 175.253 0.684 10 0 ACAERN [NH3+]C[C@@H]1CC[P@@](=O)([O-])C1 66080235 169210127 /nfs/dbraw/zinc/21/01/27/169210127.db2.gz RETRGCNAQIHBAY-YFKPBYRVSA-N 0 0 149.130 0.235 10 0 ACAERN [NH3+]C[C@@H]1CC[C@H]1C(=O)[O-] 5426257 169210307 /nfs/dbraw/zinc/21/03/07/169210307.db2.gz PXJMGVYQAJBQJF-CRCLSJGQSA-N 0 0 129.159 0.056 10 0 ACAERN [NH3+]C[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1 13603397 169210627 /nfs/dbraw/zinc/21/06/27/169210627.db2.gz RKFHJXBVMPGLRG-GXSJLCMTSA-N 0 0 191.230 0.988 10 0 ACAERN [NH3+]C[C@H](C[C@H]1CCOC1)C(=O)[O-] 51691075 169210980 /nfs/dbraw/zinc/21/09/80/169210980.db2.gz MZRRZLQGZWKKDD-RQJHMYQMSA-N 0 0 173.212 0.073 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccsc1 2586097 169210999 /nfs/dbraw/zinc/21/09/99/169210999.db2.gz ONZXUIFNJXTVDZ-LURJTMIESA-N 0 0 171.221 0.875 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])C[C@H]1CCOC1 40556800 169211063 /nfs/dbraw/zinc/21/10/63/169211063.db2.gz ZDLINHQVSBJPHH-SFYZADRCSA-N 0 0 187.239 0.463 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1ccccn1 58519450 169211152 /nfs/dbraw/zinc/21/11/52/169211152.db2.gz UPMSYNSXUIUJMB-ZETCQYMHSA-N 0 0 180.207 0.599 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccncc1 58518073 169211173 /nfs/dbraw/zinc/21/11/73/169211173.db2.gz KPKYTVXOIPYFSM-ZETCQYMHSA-N 0 0 166.180 0.209 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccccn1 58518068 169211315 /nfs/dbraw/zinc/21/13/15/169211315.db2.gz SNGJRSJGEMPKOB-LURJTMIESA-N 0 0 166.180 0.209 10 0 ACAERN [NH3+]C[C@H](C[C@@H]1CCOC1)C(=O)[O-] 51691074 169211358 /nfs/dbraw/zinc/21/13/58/169211358.db2.gz MZRRZLQGZWKKDD-BQBZGAKWSA-N 0 0 173.212 0.073 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1cncs1 96864886 169211472 /nfs/dbraw/zinc/21/14/72/169211472.db2.gz PEOVZGCYFQWYKW-YFKPBYRVSA-N 0 0 186.236 0.660 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])Cc1ccoc1 33961582 169211508 /nfs/dbraw/zinc/21/15/08/169211508.db2.gz CZUZSIQSURACNQ-QMMMGPOBSA-N 0 0 183.207 0.872 10 0 in-vivo ACAERN [NH3+]C[C@H](C(=O)[O-])c1cccc(F)c1 44196557 169211531 /nfs/dbraw/zinc/21/15/31/169211531.db2.gz SUFGVRFJZRZFHX-QMMMGPOBSA-N 0 0 183.182 0.953 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])[C@H]1CCCOC1 82879479 169211588 /nfs/dbraw/zinc/21/15/88/169211588.db2.gz AJBZPMKNOKALAV-YUMQZZPRSA-N 0 0 187.239 0.463 10 0 ACAERN [NH3+]C[C@H](Cc1ccco1)C(=O)[O-] 11979000 169211684 /nfs/dbraw/zinc/21/16/84/169211684.db2.gz WXDMYLMRBBQWNA-LURJTMIESA-N 0 0 169.180 0.482 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccc(O)cc1 2530171 169211764 /nfs/dbraw/zinc/21/17/64/169211764.db2.gz GANNJYQYMBVNCU-QMMMGPOBSA-N 0 0 181.191 0.519 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1ccc(O)cc1 13823794 169211778 /nfs/dbraw/zinc/21/17/78/169211778.db2.gz AHHGOBRUDALIPK-QMMMGPOBSA-N 0 0 195.218 0.909 10 0 ACAERN [NH3+]C[C@H](Cc1ccccc1O)C(=O)[O-] 76137303 169211830 /nfs/dbraw/zinc/21/18/30/169211830.db2.gz DHFUBHAYIQKANW-QMMMGPOBSA-N 0 0 195.218 0.594 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1nccs1 82878952 169211832 /nfs/dbraw/zinc/21/18/32/169211832.db2.gz HZHYTHATXBUEKI-YFKPBYRVSA-N 0 0 186.236 0.660 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])C1CC1 44196597 169211838 /nfs/dbraw/zinc/21/18/38/169211838.db2.gz GWSRYTJGJLAQJM-YFKPBYRVSA-N 0 0 129.159 0.056 10 0 ACAERN [NH3+]C[C@@]1(O)COc2ccccc21 41167904 169211840 /nfs/dbraw/zinc/21/18/40/169211840.db2.gz ASWGKKLCOKAKKZ-SECBINFHSA-N 0 0 165.192 0.225 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])C[C@@H]1CCOC1 40556799 169211853 /nfs/dbraw/zinc/21/18/53/169211853.db2.gz ZDLINHQVSBJPHH-YUMQZZPRSA-N 0 0 187.239 0.463 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1cscn1 96864884 169211880 /nfs/dbraw/zinc/21/18/80/169211880.db2.gz JETXMCLGSZBQLZ-YFKPBYRVSA-N 0 0 186.236 0.660 10 0 ACAERN [NH3+]C[C@H](Cc1ccc(O)cc1)C(=O)[O-] 20579690 169211927 /nfs/dbraw/zinc/21/19/27/169211927.db2.gz UBDBJOYVCUYTIQ-QMMMGPOBSA-N 0 0 195.218 0.594 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])C1CCOCC1 85113641 169211984 /nfs/dbraw/zinc/21/19/84/169211984.db2.gz ORKFZIKXMYRLRX-QMMMGPOBSA-N 0 0 187.239 0.463 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccco1 58517705 169212004 /nfs/dbraw/zinc/21/20/04/169212004.db2.gz SZWINTHUWCLCSO-YFKPBYRVSA-N 0 0 155.153 0.407 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1cccnc1 44198386 169212056 /nfs/dbraw/zinc/21/20/56/169212056.db2.gz ORNAVFYIUPITHP-ZETCQYMHSA-N 0 0 166.180 0.209 10 0 ACAERN NC[C@H]([NH3+])CCCCCC(=O)[O-] 85564503 169212059 /nfs/dbraw/zinc/21/20/59/169212059.db2.gz XIBOJWBKCNMLTQ-SSDOTTSWSA-N 0 0 174.244 0.308 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1ccccc1O 82873295 169212083 /nfs/dbraw/zinc/21/20/83/169212083.db2.gz VHUDWJYDLWZHBM-ZETCQYMHSA-N 0 0 181.191 0.519 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])Cc1ccco1 8912 169212084 /nfs/dbraw/zinc/21/20/84/169212084.db2.gz JASKMEUWYOXVFB-ZETCQYMHSA-N 0 0 183.207 0.872 10 0 in-vivo ACAERN [NH3+]C[C@H](CC(=O)[O-])[C@@H]1CCCOC1 82879481 169212097 /nfs/dbraw/zinc/21/20/97/169212097.db2.gz AJBZPMKNOKALAV-SFYZADRCSA-N 0 0 187.239 0.463 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(C(=O)[O-])s1 44470046 169212302 /nfs/dbraw/zinc/21/23/02/169212302.db2.gz XJFHZYVFIWYWCY-BYPYZUCNSA-N 0 0 186.236 0.405 10 0 ACAERN NC[C@H]([NH3+])c1cccc([S-])c1 72200048 169212510 /nfs/dbraw/zinc/21/25/10/169212510.db2.gz SAUHSIOPHMKWME-QMMMGPOBSA-N 0 0 168.265 0.934 10 0 ACAERN N[C@@H](C[NH3+])c1cc(F)cc(C(=O)[O-])c1 72200534 169212545 /nfs/dbraw/zinc/21/25/45/169212545.db2.gz ULPJNESKGPCPSN-QMMMGPOBSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1ccc([S-])cc1 72200046 169212716 /nfs/dbraw/zinc/21/27/16/169212716.db2.gz PEVFDRKRMYRDJV-QMMMGPOBSA-N 0 0 168.265 0.934 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(F)cc1C(=O)[O-] 72200524 169212947 /nfs/dbraw/zinc/21/29/47/169212947.db2.gz JXOQIHOMQRCKPX-QMMMGPOBSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1ccccc1[S-] 72200044 169212954 /nfs/dbraw/zinc/21/29/54/169212954.db2.gz XHNCLCOUCOODIH-ZETCQYMHSA-N 0 0 168.265 0.934 10 0 ACAERN N[C@@H](C[NH3+])c1cccc(C(=O)[O-])c1F 72200532 169213009 /nfs/dbraw/zinc/21/30/09/169213009.db2.gz OUHCYEOKKWESCD-ZETCQYMHSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1cc(F)ccc1C(=O)[O-] 72200530 169213043 /nfs/dbraw/zinc/21/30/43/169213043.db2.gz XWKQHRIPDYWBQM-QMMMGPOBSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1cccc(C(=O)[O-])c1 44473062 169213187 /nfs/dbraw/zinc/21/31/87/169213187.db2.gz LYWVHSRAZOJBRD-QMMMGPOBSA-N 0 0 180.207 0.343 10 0 ACAERN N[C@@H](C[NH3+])c1cccc(F)c1C(=O)[O-] 72200520 169213196 /nfs/dbraw/zinc/21/31/96/169213196.db2.gz AFQBZOYVULEBEB-ZETCQYMHSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1cc(C(=O)[O-])ccc1F 72200526 169213256 /nfs/dbraw/zinc/21/32/56/169213256.db2.gz KFCCVLPKQPPQMR-QMMMGPOBSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(C(=O)[O-])c(F)c1 72200518 169213274 /nfs/dbraw/zinc/21/32/74/169213274.db2.gz QQIJSMBTFWKZQL-QMMMGPOBSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(O)c(C(=O)[O-])c1 72200468 169213287 /nfs/dbraw/zinc/21/32/87/169213287.db2.gz PMLRFXHHWZXFGU-ZETCQYMHSA-N 0 0 196.206 0.049 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(C(=O)[O-])cc1 44469189 169213316 /nfs/dbraw/zinc/21/33/16/169213316.db2.gz UJOOOQBUSWKJKQ-QMMMGPOBSA-N 0 0 180.207 0.343 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(F)c(C(=O)[O-])c1 72200522 169213326 /nfs/dbraw/zinc/21/33/26/169213326.db2.gz MWHYQAWWDJHTST-QMMMGPOBSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1ccc(C(=O)[O-])cc1F 72200528 169213338 /nfs/dbraw/zinc/21/33/38/169213338.db2.gz FCRJZXWNCVKRMU-QMMMGPOBSA-N 0 0 198.197 0.482 10 0 ACAERN N[C@@H](C[NH3+])c1cc(F)c([O-])cc1F 72200308 169213362 /nfs/dbraw/zinc/21/33/62/169213362.db2.gz XRSJNTHFAKTSJH-ZETCQYMHSA-N 0 0 188.177 0.629 10 0 ACAERN N[C@@H](C[NH3+])c1ccccc1C(=O)[O-] 72200142 169213438 /nfs/dbraw/zinc/21/34/38/169213438.db2.gz QWSYSQZNZJVZDO-QMMMGPOBSA-N 0 0 180.207 0.343 10 0 ACAERN [NH3+]C[C@H](O)c1cc(F)cc(C(=O)[O-])c1 76166489 169213577 /nfs/dbraw/zinc/21/35/77/169213577.db2.gz CODOJOWZQLTHFA-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+]C[C@H](Oc1cccc(F)c1)C(=O)[O-] 77296505 169213610 /nfs/dbraw/zinc/21/36/10/169213610.db2.gz OOXSLOPIOUKMES-QMMMGPOBSA-N 0 0 199.181 0.616 10 0 ACAERN [NH3+]C[C@H](O)c1ccccc1C(=O)[O-] 76166479 169213631 /nfs/dbraw/zinc/21/36/31/169213631.db2.gz MKVJXVMNSVZBKB-QMMMGPOBSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+]C[C@H](O)c1cccc(C(=O)[O-])c1 76166477 169213789 /nfs/dbraw/zinc/21/37/89/169213789.db2.gz RGEYGYJYAKHBEA-QMMMGPOBSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+]C[C@H](O)c1ccc(C(=O)[O-])cc1 76166475 169214172 /nfs/dbraw/zinc/21/41/72/169214172.db2.gz MLYMHKXELFNUKK-QMMMGPOBSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+]C[C@H](Oc1ccccc1F)C(=O)[O-] 77296503 169214247 /nfs/dbraw/zinc/21/42/47/169214247.db2.gz ZXKPXNADHKLMBS-QMMMGPOBSA-N 0 0 199.181 0.616 10 0 ACAERN [NH3+]C[C@H](O)c1ccc(O)c(C(=O)[O-])c1 27854839 169214277 /nfs/dbraw/zinc/21/42/77/169214277.db2.gz DYYFGNYVQPOVCX-QMMMGPOBSA-N 0 0 197.190 0.083 10 0 ACAERN NC[C@H]1CCCC[N@@H+]1CCC(=O)[O-] 44559183 169215317 /nfs/dbraw/zinc/21/53/17/169215317.db2.gz GFSRELSTNWIPRV-MRVPVSSYSA-N 0 0 186.255 0.274 10 0 ACAERN [NH3+]C[C@H]1CCCc2[nH]nc(C(=O)[O-])c21 82827881 169215889 /nfs/dbraw/zinc/21/58/89/169215889.db2.gz WJOAHTBAADAZGU-RXMQYKEDSA-N 0 0 195.222 0.487 10 0 ACAERN [NH3+]C[C@H]1CC[C@@H]1C(=O)[O-] 3647580 169215905 /nfs/dbraw/zinc/21/59/05/169215905.db2.gz PXJMGVYQAJBQJF-UHNVWZDZSA-N 0 0 129.159 0.056 10 0 ACAERN [NH3+]C[C@H]1CC[C@@H](CC(=O)[O-])S1 98103149 169216005 /nfs/dbraw/zinc/21/60/05/169216005.db2.gz RICYNMXDKZKUAL-NTSWFWBYSA-N 0 0 175.253 0.684 10 0 ACAERN [NH3+]C[C@H]1CCC[C@H](CC(=O)[O-])O1 82399736 169216133 /nfs/dbraw/zinc/21/61/33/169216133.db2.gz VGAZKTYLZXHRJT-RNFRBKRXSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+]C[C@H]1CCC[C@@H](CC(=O)[O-])O1 82399737 169216271 /nfs/dbraw/zinc/21/62/71/169216271.db2.gz VGAZKTYLZXHRJT-NKWVEPMBSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+]C[C@H]1CC[C@H](C(=O)[O-])C1 82839405 169216294 /nfs/dbraw/zinc/21/62/94/169216294.db2.gz RAXKJSXRJPFMFX-WDSKDSINSA-N 0 0 143.186 0.446 10 0 ACAERN [NH3+]C[C@H]1CC[C@@H](C(=O)[O-])C1 82839407 169216330 /nfs/dbraw/zinc/21/63/30/169216330.db2.gz RAXKJSXRJPFMFX-NTSWFWBYSA-N 0 0 143.186 0.446 10 0 ACAERN [NH3+]C[C@H]1CC[C@H](CC(=O)[O-])S1 98103151 169216473 /nfs/dbraw/zinc/21/64/73/169216473.db2.gz RICYNMXDKZKUAL-PHDIDXHHSA-N 0 0 175.253 0.684 10 0 ACAERN [NH3+]Cc1cc(CC(=O)[O-])ccc1F 44250046 169218672 /nfs/dbraw/zinc/21/86/72/169218672.db2.gz WQWJXMANSHXPBM-UHFFFAOYSA-N 0 0 183.182 0.912 10 0 ACAERN [NH3+]Cc1cc(CC(=O)[O-])ccn1 21985035 169218770 /nfs/dbraw/zinc/21/87/70/169218770.db2.gz MHNVJRWDPADGIQ-UHFFFAOYSA-N 0 0 166.180 0.167 10 0 ACAERN [NH3+]Cc1cc(=O)[n-]c(-c2ccco2)n1 58054064 169218825 /nfs/dbraw/zinc/21/88/25/169218825.db2.gz LSULSTKYXXUZJX-UHFFFAOYSA-N 0 0 191.190 0.489 10 0 ACAERN [NH3+]Cc1c(C(=O)[O-])nc2n1CCS2 75485305 169218863 /nfs/dbraw/zinc/21/88/63/169218863.db2.gz DXWABMVNSNAFLQ-UHFFFAOYSA-N 0 0 199.235 0.146 10 0 ACAERN [NH3+]Cc1cc(C(=O)[O-])sn1 76592958 169219032 /nfs/dbraw/zinc/21/90/32/169219032.db2.gz XMEKTNVQSGJZCR-UHFFFAOYSA-N 0 0 158.182 0.300 10 0 ACAERN [NH3+]Cc1cc(Cl)c([O-])cn1 95773636 169219279 /nfs/dbraw/zinc/21/92/79/169219279.db2.gz GVINQJBKHHJNLQ-UHFFFAOYSA-N 0 0 158.588 0.899 10 0 ACAERN [NH3+]Cc1cc(CCC(=O)[O-])no1 39113356 169219418 /nfs/dbraw/zinc/21/94/18/169219418.db2.gz IJLZDSHZAXWWRU-UHFFFAOYSA-N 0 0 170.168 0.151 10 0 ACAERN [NH3+]Cc1c(F)cccc1OCC(=O)[O-] 40907152 169219585 /nfs/dbraw/zinc/21/95/85/169219585.db2.gz GVWFQWLBXMTHMQ-UHFFFAOYSA-N 0 0 199.181 0.748 10 0 ACAERN [NH3+]Cc1cc(O)cc(C(=O)[O-])c1 95723900 169219912 /nfs/dbraw/zinc/21/99/12/169219912.db2.gz WMAFGECJYMJFBW-UHFFFAOYSA-N 0 0 167.164 0.549 10 0 ACAERN [NH3+]Cc1cc(O)ccc1C(=O)[O-] 95719976 169220120 /nfs/dbraw/zinc/22/01/20/169220120.db2.gz DRNFBTMXRSUCJQ-UHFFFAOYSA-N 0 0 167.164 0.549 10 0 ACAERN [NH3+]Cc1cc([O-])ccc1C=O 95721425 169220223 /nfs/dbraw/zinc/22/02/23/169220223.db2.gz KLDRHFILTJFSTH-UHFFFAOYSA-N 0 0 151.165 0.663 10 0 ACAERN [NH3+]Cc1cc(F)ccc1C(=O)[O-] 83339936 169220269 /nfs/dbraw/zinc/22/02/69/169220269.db2.gz HDSRNCNPTOQDHN-UHFFFAOYSA-N 0 0 169.155 0.983 10 0 ACAERN [NH3+]Cc1cc(Cl)cc(C(=O)[O-])n1 82879358 169220335 /nfs/dbraw/zinc/22/03/35/169220335.db2.gz CRDPBHCRUYIBCA-UHFFFAOYSA-N 0 0 186.598 0.892 10 0 ACAERN [NH3+]Cc1cc(O)ccc1CC(=O)[O-] 39212400 169221213 /nfs/dbraw/zinc/22/12/13/169221213.db2.gz FEULZCSWZZYMKQ-UHFFFAOYSA-N 0 0 181.191 0.478 10 0 ACAERN Nc1cc(C[NH3+])cc(C(=O)[O-])c1 146248438 169221307 /nfs/dbraw/zinc/22/13/07/169221307.db2.gz FRHQOJRWGWIHMG-UHFFFAOYSA-N 0 0 166.180 0.426 10 0 ACAERN [NH3+]Cc1ccc(C(=O)[O-])[nH]1 34580508 169221553 /nfs/dbraw/zinc/22/15/53/169221553.db2.gz MLKBXEMBGLQJDE-UHFFFAOYSA-N 0 0 140.142 0.172 10 0 ACAERN [NH3+]Cc1cc2ncc(C(=O)[O-])cc2o1 82890598 169221841 /nfs/dbraw/zinc/22/18/41/169221841.db2.gz VFUYKXYBAZWJSG-UHFFFAOYSA-N 0 0 192.174 0.985 10 0 ACAERN [NH3+]Cc1ccc(F)c(C(=O)[O-])c1 44250036 169221862 /nfs/dbraw/zinc/22/18/62/169221862.db2.gz MRWVGZMQZGQDPB-UHFFFAOYSA-N 0 0 169.155 0.983 10 0 ACAERN [NH3+]Cc1ccc(CC(=O)[O-])o1 82843848 169222006 /nfs/dbraw/zinc/22/20/06/169222006.db2.gz YSSOOAZSTZEZDJ-UHFFFAOYSA-N 0 0 155.153 0.365 10 0 ACAERN [NH3+]Cc1ccc(C(=O)[O-])c(F)c1 44250048 169222176 /nfs/dbraw/zinc/22/21/76/169222176.db2.gz LASLBABXHMEMLL-UHFFFAOYSA-N 0 0 169.155 0.983 10 0 ACAERN [NH3+]Cc1ccc(-c2n[nH]c(=O)[n-]2)cc1 42040322 169222551 /nfs/dbraw/zinc/22/25/51/169222551.db2.gz MAVBTUNXWGBBLS-UHFFFAOYSA-N 0 0 190.206 0.224 10 0 ACAERN [NH3+]Cc1ccc(OCCC(=O)[O-])cc1 31972564 169223257 /nfs/dbraw/zinc/22/32/57/169223257.db2.gz SGCRPLCQQFMFKJ-UHFFFAOYSA-N 0 0 195.218 0.999 10 0 ACAERN [NH3+]Cc1ccc(OCC(=O)[O-])cc1 19722790 169223364 /nfs/dbraw/zinc/22/33/64/169223364.db2.gz BTFJMWHBYNEKIG-UHFFFAOYSA-N 0 0 181.191 0.609 10 0 ACAERN [NH3+]Cc1ccc(F)cc1C(=O)[O-] 44250034 169223429 /nfs/dbraw/zinc/22/34/29/169223429.db2.gz LLFSJWLFDVZKOK-UHFFFAOYSA-N 0 0 169.155 0.983 10 0 ACAERN [NH3+]Cc1ccc(NCC(=O)[O-])cc1 146226328 169223758 /nfs/dbraw/zinc/22/37/58/169223758.db2.gz HUUDLUIHVNWEDL-UHFFFAOYSA-N 0 0 180.207 0.642 10 0 ACAERN [NH3+]Cc1ccc(O)cc1C(=O)[O-] 95719530 169223819 /nfs/dbraw/zinc/22/38/19/169223819.db2.gz KLQQEEOYGHFWQG-UHFFFAOYSA-N 0 0 167.164 0.549 10 0 ACAERN [NH3+]Cc1ccc([O-])c(Cl)n1 82405591 169223821 /nfs/dbraw/zinc/22/38/21/169223821.db2.gz LLIAHTOGBZNZSM-UHFFFAOYSA-N 0 0 158.588 0.899 10 0 ACAERN [NH3+]Cc1cccc(S(=O)(=O)[O-])c1 38434554 169224214 /nfs/dbraw/zinc/22/42/14/169224214.db2.gz RQCHLUZDNJBPHV-UHFFFAOYSA-N 0 0 187.220 0.392 10 0 ACAERN [NH3+]Cc1ccccc1S(=O)(=O)[O-] 83341276 169224361 /nfs/dbraw/zinc/22/43/61/169224361.db2.gz ARPXGRXUCSVOEP-UHFFFAOYSA-N 0 0 187.220 0.392 10 0 ACAERN [NH3+]Cc1cccc(-c2n[nH]c(=O)[n-]2)c1 42040266 169224453 /nfs/dbraw/zinc/22/44/53/169224453.db2.gz UMZYXGYQSISYRT-UHFFFAOYSA-N 0 0 190.206 0.224 10 0 ACAERN [NH3+]Cc1ccnc(Cl)c1[O-] 95764095 169225186 /nfs/dbraw/zinc/22/51/86/169225186.db2.gz MKLSPSCAEMUKDL-UHFFFAOYSA-N 0 0 158.588 0.899 10 0 ACAERN [NH3+]Cc1cccnc1C(=O)[O-] 83339555 169225315 /nfs/dbraw/zinc/22/53/15/169225315.db2.gz PHXQROUITYIKPX-UHFFFAOYSA-N 0 0 152.153 0.239 10 0 ACAERN [NH3+]Cc1cn2c(C(=O)[O-])csc2n1 76789134 169225410 /nfs/dbraw/zinc/22/54/10/169225410.db2.gz NQDKDSIDPNZAMC-UHFFFAOYSA-N 0 0 197.219 0.553 10 0 ACAERN [NH3+]Cc1cn2c(C(=O)[O-])cccc2n1 82889106 169225415 /nfs/dbraw/zinc/22/54/15/169225415.db2.gz FDTMTKHCDCFJRE-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN [NH3+]Cc1cccn2ncc(C(=O)[O-])c12 82389759 169225499 /nfs/dbraw/zinc/22/54/99/169225499.db2.gz KCJUHJOQDODWEJ-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN [NH3+]Cc1cn2cc(C(=O)[O-])ccc2n1 82889101 169225520 /nfs/dbraw/zinc/22/55/20/169225520.db2.gz VXQIIPAAMOVWOT-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN [NH3+]Cc1cn2ccc(C(=O)[O-])cc2n1 82889100 169226203 /nfs/dbraw/zinc/22/62/03/169226203.db2.gz MDNFFDRUKIXSFB-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN [NH3+]Cc1cnc(-c2ccco2)[n-]c1=O 82636564 169226219 /nfs/dbraw/zinc/22/62/19/169226219.db2.gz ZREDWLYHZGEHIW-UHFFFAOYSA-N 0 0 191.190 0.489 10 0 ACAERN [NH3+]Cc1ccncc1C(=O)[O-] 83339554 169226270 /nfs/dbraw/zinc/22/62/70/169226270.db2.gz HEPAEHPKJHGFHD-UHFFFAOYSA-N 0 0 152.153 0.239 10 0 ACAERN [NH3+]Cc1cccn1CC(=O)[O-] 39057738 169226399 /nfs/dbraw/zinc/22/63/99/169226399.db2.gz AKGXOKCYOMZMKB-UHFFFAOYSA-N 0 0 154.169 0.031 10 0 ACAERN [NH3+]Cc1cnc(C(=O)[O-])s1 39058030 169226695 /nfs/dbraw/zinc/22/66/95/169226695.db2.gz KQFQAICBPMSDBD-UHFFFAOYSA-N 0 0 158.182 0.300 10 0 ACAERN [NH3+]Cc1coc2c([O-])cncc12 82850833 169227076 /nfs/dbraw/zinc/22/70/76/169227076.db2.gz QEPFEBHLFRLCSA-UHFFFAOYSA-N 0 0 164.164 0.992 10 0 ACAERN [NH3+]Cc1cncc(C(=O)[O-])c1 26459974 169227112 /nfs/dbraw/zinc/22/71/12/169227112.db2.gz DFOKHPBPIPSZEH-UHFFFAOYSA-N 0 0 152.153 0.239 10 0 ACAERN [NH3+]Cc1cnc(Cl)c([O-])c1 82855728 169227125 /nfs/dbraw/zinc/22/71/25/169227125.db2.gz HHNSZGYWFMXGGB-UHFFFAOYSA-N 0 0 158.588 0.899 10 0 ACAERN [NH3+]Cc1coc(C(=O)[O-])c1 84250453 169227169 /nfs/dbraw/zinc/22/71/69/169227169.db2.gz XTLFZCYHCYCMLT-UHFFFAOYSA-N 0 0 141.126 0.437 10 0 ACAERN [NH3+]Cc1cncc([O-])c1Cl 95773626 169227427 /nfs/dbraw/zinc/22/74/27/169227427.db2.gz OLTWTPSXYDYQIC-UHFFFAOYSA-N 0 0 158.588 0.899 10 0 ACAERN [NH3+]Cc1cnccc1CCC(=O)[O-] 39120746 169227864 /nfs/dbraw/zinc/22/78/64/169227864.db2.gz CLIMCPUPQFNNND-UHFFFAOYSA-N 0 0 180.207 0.558 10 0 ACAERN NCc1nc(-c2cncs2)no1 82886777 169228124 /nfs/dbraw/zinc/22/81/24/169228124.db2.gz XRRATEMVZUVTIC-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN NCc1nc(-c2ccccc2O)no1 82889107 169228139 /nfs/dbraw/zinc/22/81/39/169228139.db2.gz KXAMMXDCSIBEFZ-UHFFFAOYSA-N 0 0 191.190 0.901 10 0 ACAERN NCc1nc(C2CCC2)no1 73640798 169228144 /nfs/dbraw/zinc/22/81/44/169228144.db2.gz RBCXQMGBMRTGSH-UHFFFAOYSA-N 0 0 153.185 0.796 10 0 ACAERN NCc1nc2c(o1)CSC[C@@H]2O 76631418 169228156 /nfs/dbraw/zinc/22/81/56/169228156.db2.gz LIGACDVROBUYDC-BYPYZUCNSA-N 0 0 186.236 0.414 10 0 ACAERN NCc1nc(C[C@@H]2CCCO2)no1 22147917 169228248 /nfs/dbraw/zinc/22/82/48/169228248.db2.gz YXKHENRJOMDAMV-LURJTMIESA-N 0 0 183.211 0.250 10 0 ACAERN NCc1nc2cc(O)ccc2o1 82855961 169228290 /nfs/dbraw/zinc/22/82/90/169228290.db2.gz GWRMRWDUCAEKGZ-UHFFFAOYSA-N 0 0 164.164 0.992 10 0 ACAERN [NH3+]Cc1csc(C2(C(=O)[O-])CC2)n1 83342933 169228334 /nfs/dbraw/zinc/22/83/34/169228334.db2.gz HMGRCKRBHJJXRC-UHFFFAOYSA-N 0 0 198.247 0.718 10 0 ACAERN NCc1nc(-c2ccc(N)cc2)no1 75878942 169228352 /nfs/dbraw/zinc/22/83/52/169228352.db2.gz QPPWWIHKUSHOFH-UHFFFAOYSA-N 0 0 190.206 0.778 10 0 ACAERN NCc1nc(Cc2ccncc2)no1 53129450 169228364 /nfs/dbraw/zinc/22/83/64/169228364.db2.gz AEEOONDOPZDCTM-UHFFFAOYSA-N 0 0 190.206 0.514 10 0 ACAERN NCc1nc(-c2nccs2)no1 75878941 169228399 /nfs/dbraw/zinc/22/83/99/169228399.db2.gz OTZJQAVZHFEZCC-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN [NH3+]Cc1cocc1C(=O)[O-] 95560386 169228411 /nfs/dbraw/zinc/22/84/11/169228411.db2.gz MYWMLFIKSZVYKR-UHFFFAOYSA-N 0 0 141.126 0.437 10 0 ACAERN NCc1nc(-c2ccc[nH]2)no1 73640923 169228417 /nfs/dbraw/zinc/22/84/17/169228417.db2.gz JDWWGFVRWKAPGL-UHFFFAOYSA-N 0 0 164.168 0.523 10 0 ACAERN [NH3+]Cc1nc(=O)c2sccc2[n-]1 36922903 169228475 /nfs/dbraw/zinc/22/84/75/169228475.db2.gz ZNILDJCMEIPDHW-UHFFFAOYSA-N 0 0 181.220 0.443 10 0 ACAERN NCc1nc(C2CC=CC2)no1 73640947 169228516 /nfs/dbraw/zinc/22/85/16/169228516.db2.gz OYSMVZPTMQSANV-UHFFFAOYSA-N 0 0 165.196 0.962 10 0 ACAERN NCc1nc(-c2ncccc2F)no1 75879017 169228568 /nfs/dbraw/zinc/22/85/68/169228568.db2.gz IGRHOHXHGOQUDG-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN NCc1nc(-c2cccc(N)c2)no1 75878943 169228779 /nfs/dbraw/zinc/22/87/79/169228779.db2.gz XYZQKKDLNIZZDC-UHFFFAOYSA-N 0 0 190.206 0.778 10 0 ACAERN [NH3+]Cc1nc(C(=O)[O-])c2ccccn12 75844878 169228857 /nfs/dbraw/zinc/22/88/57/169228857.db2.gz HOKNMSROPWKJJO-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN NCc1nc(Br)no1 82398052 169228883 /nfs/dbraw/zinc/22/88/83/169228883.db2.gz ZMGDRFZLEKDWBH-UHFFFAOYSA-N 0 0 177.989 0.291 10 0 ACAERN NCc1nc(-c2ccc(O)cc2)no1 20268669 169228987 /nfs/dbraw/zinc/22/89/87/169228987.db2.gz SFTSBSZUACDIEK-UHFFFAOYSA-N 0 0 191.190 0.901 10 0 ACAERN NCc1nc(-c2cc[nH]c2)no1 82404375 169229018 /nfs/dbraw/zinc/22/90/18/169229018.db2.gz LPUQRKXFYPPQPW-UHFFFAOYSA-N 0 0 164.168 0.523 10 0 ACAERN [NH3+]Cc1csc(CC(=O)[O-])n1 83340096 169229073 /nfs/dbraw/zinc/22/90/73/169229073.db2.gz IOSGSLXSXMPMJL-UHFFFAOYSA-N 0 0 172.209 0.229 10 0 ACAERN NCc1nc2c(o1)CSC[C@H]2O 76631417 169229163 /nfs/dbraw/zinc/22/91/63/169229163.db2.gz LIGACDVROBUYDC-SCSAIBSYSA-N 0 0 186.236 0.414 10 0 ACAERN NCc1nc(Cc2ccccn2)no1 21056197 169229185 /nfs/dbraw/zinc/22/91/85/169229185.db2.gz YDCDQRNDBKELTN-UHFFFAOYSA-N 0 0 190.206 0.514 10 0 ACAERN NCc1nc(CC(F)(F)F)no1 42413020 169229359 /nfs/dbraw/zinc/22/93/59/169229359.db2.gz FICHMLKQZUVZDW-UHFFFAOYSA-N 0 0 181.117 0.633 10 0 ACAERN NCc1nc(-c2cscn2)no1 82395389 169229514 /nfs/dbraw/zinc/22/95/14/169229514.db2.gz BYRSPWQDUDJDFA-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN NCc1nc(-c2cccnc2F)no1 75879019 169229848 /nfs/dbraw/zinc/22/98/48/169229848.db2.gz RXRDHQWXUZCBQF-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN [NH3+]Cc1cscc1C(=O)[O-] 95560041 169229856 /nfs/dbraw/zinc/22/98/56/169229856.db2.gz YYVNKOLOCCUNTM-UHFFFAOYSA-N 0 0 157.194 0.905 10 0 ACAERN [NH3+]Cc1[n-]nnc1C(F)(F)F 76595312 169229928 /nfs/dbraw/zinc/22/99/28/169229928.db2.gz QAIBGEPBJFUXLJ-UHFFFAOYSA-N 0 0 166.106 0.282 10 0 ACAERN [NH3+]Cc1csc(/C=C/C(=O)[O-])n1 83340907 169229954 /nfs/dbraw/zinc/22/99/54/169229954.db2.gz JOYNHMRSLRKAOT-OWOJBTEDSA-N 0 0 184.220 0.700 10 0 ACAERN [NH3+]Cc1csc([N-]c2nc[nH]n2)n1 76786148 169229956 /nfs/dbraw/zinc/22/99/56/169229956.db2.gz SQKGICSNJXLKFJ-UHFFFAOYSA-N 0 0 196.239 0.464 10 0 ACAERN NCc1nc2c(o1)COCC2 76589989 169229971 /nfs/dbraw/zinc/22/99/71/169229971.db2.gz PUWCBRRWUDFULK-UHFFFAOYSA-N 0 0 154.169 0.206 10 0 ACAERN NCc1nc(Cc2cccnc2)no1 53133093 169229994 /nfs/dbraw/zinc/22/99/94/169229994.db2.gz WQGZWZVXRQMKHV-UHFFFAOYSA-N 0 0 190.206 0.514 10 0 ACAERN NCc1nc(C[C@H]2CCCO2)no1 22147921 169230003 /nfs/dbraw/zinc/23/00/03/169230003.db2.gz YXKHENRJOMDAMV-ZCFIWIBFSA-N 0 0 183.211 0.250 10 0 ACAERN NCc1nn2c(C3CC3)nnc2s1 20272938 169230160 /nfs/dbraw/zinc/23/01/60/169230160.db2.gz BOZKMXVGUFNHGT-UHFFFAOYSA-N 0 0 195.251 0.522 10 0 ACAERN NCc1ncn(Cc2ccncc2)n1 61842914 169230249 /nfs/dbraw/zinc/23/02/49/169230249.db2.gz GQXWIIOSVFBDRW-UHFFFAOYSA-N 0 0 189.222 0.180 10 0 ACAERN NCc1nnc(-c2cc[nH]c2)s1 82529620 169230305 /nfs/dbraw/zinc/23/03/05/169230305.db2.gz PLTLQNCJHBCVGP-UHFFFAOYSA-N 0 0 180.236 0.992 10 0 ACAERN [NH3+]Cc1ncccc1C(=O)[O-] 83339556 169230399 /nfs/dbraw/zinc/23/03/99/169230399.db2.gz WOPJKAACXINIPZ-UHFFFAOYSA-N 0 0 152.153 0.239 10 0 ACAERN [NH3+]Cc1nc2cnoc2[n-]1 18484721 169230437 /nfs/dbraw/zinc/23/04/37/169230437.db2.gz SHCBHTXFHHSXEN-UHFFFAOYSA-N 0 0 138.130 0.010 10 0 ACAERN NCc1nc2ccccc2n1O 75844865 169230465 /nfs/dbraw/zinc/23/04/65/169230465.db2.gz QCSGZWDHYXNTGD-UHFFFAOYSA-N 0 0 163.180 0.732 10 0 ACAERN NCc1ncc(C2CC2)nn1 82408401 169230471 /nfs/dbraw/zinc/23/04/71/169230471.db2.gz YCGQKALCJJZSMB-UHFFFAOYSA-N 0 0 150.185 0.208 10 0 ACAERN NCc1nnc(-c2ccc(O)cc2)o1 83341606 169230497 /nfs/dbraw/zinc/23/04/97/169230497.db2.gz AXGZFBXORXBMSA-UHFFFAOYSA-N 0 0 191.190 0.901 10 0 ACAERN NCc1ncn(C[C@H]2CCCCO2)n1 61843034 169230573 /nfs/dbraw/zinc/23/05/73/169230573.db2.gz NYLIYIGWMNQSDC-MRVPVSSYSA-N 0 0 196.254 0.306 10 0 ACAERN NCc1nnc(-c2cscn2)o1 62362068 169230636 /nfs/dbraw/zinc/23/06/36/169230636.db2.gz VUGXQCRSRJJZMA-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN NCc1nnc(-c2ccccc2O)o1 83341607 169230675 /nfs/dbraw/zinc/23/06/75/169230675.db2.gz LJCWJJJWXFNHQZ-UHFFFAOYSA-N 0 0 191.190 0.901 10 0 ACAERN NCc1ncn(Cc2ccccc2)n1 61842940 169230784 /nfs/dbraw/zinc/23/07/84/169230784.db2.gz KHICHHPPHWOWCB-UHFFFAOYSA-N 0 0 188.234 0.785 10 0 ACAERN NCc1ncn(C2CCCC2)n1 61842911 169230834 /nfs/dbraw/zinc/23/08/34/169230834.db2.gz XAVGTCMOJNVBRQ-UHFFFAOYSA-N 0 0 166.228 0.852 10 0 ACAERN NCc1ncn(-c2ccc(F)cn2)n1 61843248 169230853 /nfs/dbraw/zinc/23/08/53/169230853.db2.gz KSVUTEXAOMYELS-UHFFFAOYSA-N 0 0 193.185 0.260 10 0 ACAERN NCc1nnc(-c2cncc(O)c2)o1 83341723 169230937 /nfs/dbraw/zinc/23/09/37/169230937.db2.gz NPJKHQWQMWTRIX-UHFFFAOYSA-N 0 0 192.178 0.296 10 0 ACAERN NCc1ncn(-c2ncccc2F)n1 61843188 169231013 /nfs/dbraw/zinc/23/10/13/169231013.db2.gz XZWMMKOLRHZPIB-UHFFFAOYSA-N 0 0 193.185 0.260 10 0 ACAERN NCc1nc2c[nH]nc2s1 95931528 169231053 /nfs/dbraw/zinc/23/10/53/169231053.db2.gz MKVILGJPKCDWPJ-UHFFFAOYSA-N 0 0 154.198 0.478 10 0 ACAERN NCc1nnc(-c2cccnc2N)o1 83341624 169231067 /nfs/dbraw/zinc/23/10/67/169231067.db2.gz KCMXYMADKVEZSP-UHFFFAOYSA-N 0 0 191.194 0.173 10 0 ACAERN NCc1nnc(-c2cccnc2F)o1 83342064 169231071 /nfs/dbraw/zinc/23/10/71/169231071.db2.gz ABCHCGLHVSXIDE-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN NCc1ncn(Cc2ccccn2)n1 61842929 169231085 /nfs/dbraw/zinc/23/10/85/169231085.db2.gz AQHRNQDNMYMHRY-UHFFFAOYSA-N 0 0 189.222 0.180 10 0 ACAERN NCc1nnc(-c2nccs2)o1 83340685 169231097 /nfs/dbraw/zinc/23/10/97/169231097.db2.gz TVKQMSGLGLKMOT-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN NCc1ncn(-c2ccccn2)n1 61843213 169231125 /nfs/dbraw/zinc/23/11/25/169231125.db2.gz ASVSAXURNUVVBR-UHFFFAOYSA-N 0 0 175.195 0.121 10 0 ACAERN NCc1ncn(-c2nccs2)n1 61843227 169231196 /nfs/dbraw/zinc/23/11/96/169231196.db2.gz JMDTUPXCDQSWHD-UHFFFAOYSA-N 0 0 181.224 0.183 10 0 ACAERN NCc1nnc(-c2ccco2)o1 11585596 169231207 /nfs/dbraw/zinc/23/12/07/169231207.db2.gz HOAQFGQHVLCMKX-UHFFFAOYSA-N 0 0 165.152 0.788 10 0 ACAERN NCc1nnc(-c2ccc(N)cc2)o1 83341541 169231266 /nfs/dbraw/zinc/23/12/66/169231266.db2.gz NKLPGBVNZXNLBX-UHFFFAOYSA-N 0 0 190.206 0.778 10 0 ACAERN NCc1ncn(Cc2cccnc2)n1 61842930 169231271 /nfs/dbraw/zinc/23/12/71/169231271.db2.gz FKPXCSHXTPSZSF-UHFFFAOYSA-N 0 0 189.222 0.180 10 0 ACAERN [NH3+]Cc1nn(-c2ccccc2)c(=O)[n-]1 82636362 169231338 /nfs/dbraw/zinc/23/13/38/169231338.db2.gz WGQAZZFUWKZUPQ-UHFFFAOYSA-N 0 0 190.206 0.019 10 0 ACAERN NCc1nnc(-c2cc[nH]n2)s1 83825694 169231344 /nfs/dbraw/zinc/23/13/44/169231344.db2.gz OBTUFSQYZUKGGU-UHFFFAOYSA-N 0 0 181.224 0.387 10 0 ACAERN NCc1nnc(C(F)F)o1 50283497 169231441 /nfs/dbraw/zinc/23/14/41/169231441.db2.gz HMPXSWBHMJLRLT-UHFFFAOYSA-N 0 0 149.100 0.466 10 0 ACAERN NCc1nnc(-c2cc[nH]c2)o1 82522638 169231461 /nfs/dbraw/zinc/23/14/61/169231461.db2.gz NIOXNGACJLOBSU-UHFFFAOYSA-N 0 0 164.168 0.523 10 0 ACAERN NCc1nnc(-c2ccccn2)o1 11585601 169231482 /nfs/dbraw/zinc/23/14/82/169231482.db2.gz SKKOMUWNNLGBJV-UHFFFAOYSA-N 0 0 176.179 0.590 10 0 ACAERN NCc1nnc(-c2ccncc2F)o1 83094432 169231501 /nfs/dbraw/zinc/23/15/01/169231501.db2.gz WWWRTTFILNESKJ-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN [NH3+]Cc1nccc(Cl)c1[O-] 95764097 169231516 /nfs/dbraw/zinc/23/15/16/169231516.db2.gz FIUCCSJNWBSBJD-UHFFFAOYSA-N 0 0 158.588 0.899 10 0 ACAERN NCc1nnc(-c2ccc(F)cn2)o1 83342067 169231542 /nfs/dbraw/zinc/23/15/42/169231542.db2.gz BGFZMHPGIASYBE-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN NCc1ncn(C(F)F)n1 61842913 169231568 /nfs/dbraw/zinc/23/15/68/169231568.db2.gz XTDCFZRIZCNPHI-UHFFFAOYSA-N 0 0 148.116 0.132 10 0 ACAERN NCc1nnc(-c2ccc(F)nc2)o1 83342066 169231704 /nfs/dbraw/zinc/23/17/04/169231704.db2.gz BLCBDWZQJDELHB-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN NCc1nnc(-c2cncs2)o1 83340686 169231814 /nfs/dbraw/zinc/23/18/14/169231814.db2.gz HVXHGPXASFMJEH-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN NCc1ncn(C[C@@H]2CCCCO2)n1 61843033 169231822 /nfs/dbraw/zinc/23/18/22/169231822.db2.gz NYLIYIGWMNQSDC-QMMMGPOBSA-N 0 0 196.254 0.306 10 0 ACAERN NCc1nnc(-c2ccoc2)o1 50273203 169231864 /nfs/dbraw/zinc/23/18/64/169231864.db2.gz SJCNPKQOCPDYDV-UHFFFAOYSA-N 0 0 165.152 0.788 10 0 ACAERN NCc1nnc(-c2cccc(O)c2)o1 50283542 169231888 /nfs/dbraw/zinc/23/18/88/169231888.db2.gz JOHQQNYKWLNLFD-UHFFFAOYSA-N 0 0 191.190 0.901 10 0 ACAERN NCc1nnc(-c2cncc(F)c2)o1 83342065 169231914 /nfs/dbraw/zinc/23/19/14/169231914.db2.gz OMZVDQHDRIUKQB-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN NCc1noc([C@@H]2CCCOC2)n1 62243386 169232072 /nfs/dbraw/zinc/23/20/72/169232072.db2.gz DWPBLNRCWRJWJZ-ZCFIWIBFSA-N 0 0 183.211 0.422 10 0 ACAERN NCc1nnc(C2CCOCC2)o1 61673852 169232078 /nfs/dbraw/zinc/23/20/78/169232078.db2.gz KDEFYDHFYWSMGO-UHFFFAOYSA-N 0 0 183.211 0.422 10 0 ACAERN NCc1noc(C2CCOCC2)n1 61673798 169232093 /nfs/dbraw/zinc/23/20/93/169232093.db2.gz QAPMDBPDNSNKJM-UHFFFAOYSA-N 0 0 183.211 0.422 10 0 ACAERN NCc1nnn(CC2CCCCC2)n1 77295867 169232103 /nfs/dbraw/zinc/23/21/03/169232103.db2.gz VNFIXARJKZFTHL-UHFFFAOYSA-N 0 0 195.270 0.712 10 0 ACAERN NCc1noc([C@@H]2CCCCO2)n1 50973514 169232105 /nfs/dbraw/zinc/23/21/05/169232105.db2.gz DCLLHLOAIXKNHE-LURJTMIESA-N 0 0 183.211 0.770 10 0 ACAERN NCc1nnc([C@H]2CCOC2)o1 50283510 169232111 /nfs/dbraw/zinc/23/21/11/169232111.db2.gz JIJDLBVEOZLZPM-YFKPBYRVSA-N 0 0 169.184 0.032 10 0 ACAERN NCc1nnc(N2CCCC2)s1 82529852 169232137 /nfs/dbraw/zinc/23/21/37/169232137.db2.gz NHLREBBWCWPBBX-UHFFFAOYSA-N 0 0 184.268 0.597 10 0 ACAERN NN(CCO)c1nc2ccccc2o1 29415487 169232146 /nfs/dbraw/zinc/23/21/46/169232146.db2.gz XWHSHXWZSOEWJD-UHFFFAOYSA-N 0 0 193.206 0.500 10 0 ACAERN NCc1nnc(Cc2cccnc2)o1 83341542 169232170 /nfs/dbraw/zinc/23/21/70/169232170.db2.gz XFJKFQYRQGYZHL-UHFFFAOYSA-N 0 0 190.206 0.514 10 0 ACAERN NN1C(=O)[C@H]2CCCC[C@@H]2C1=O 126902380 169232177 /nfs/dbraw/zinc/23/21/77/169232177.db2.gz YVQAAXIKWWAUCK-WDSKDSINSA-N 0 0 168.196 0.035 10 0 ACAERN NNC(=C[N+](=O)[O-])Nc1cccnc1 39123078 169232280 /nfs/dbraw/zinc/23/22/80/169232280.db2.gz KPTHPFZKQPLBED-FNORWQNLSA-N 0 0 195.182 0.032 10 0 ACAERN NCc1nnc([C@@H]2CCCCO2)o1 50973743 169232302 /nfs/dbraw/zinc/23/23/02/169232302.db2.gz XUPSNTRNPIOFSB-LURJTMIESA-N 0 0 183.211 0.770 10 0 ACAERN NCc1nnc(CCc2ccco2)o1 11585657 169232305 /nfs/dbraw/zinc/23/23/05/169232305.db2.gz METIXZUPTWQKLC-UHFFFAOYSA-N 0 0 193.206 0.907 10 0 ACAERN NCc1nnc([C@H]2CCCO2)o1 50283535 169232335 /nfs/dbraw/zinc/23/23/35/169232335.db2.gz UQDQSALOYCJDIJ-RXMQYKEDSA-N 0 0 169.184 0.380 10 0 ACAERN NCc1nnc(N2CCCCCC2)o1 11587226 169232349 /nfs/dbraw/zinc/23/23/49/169232349.db2.gz PLPQWLXEOVZYQF-UHFFFAOYSA-N 0 0 196.254 0.909 10 0 ACAERN NCc1nnc([C@@H]2CCCO2)o1 50283536 169232376 /nfs/dbraw/zinc/23/23/76/169232376.db2.gz UQDQSALOYCJDIJ-YFKPBYRVSA-N 0 0 169.184 0.380 10 0 ACAERN NCc1noc(-c2cscn2)n1 62361897 169232407 /nfs/dbraw/zinc/23/24/07/169232407.db2.gz VHDBLQRSURMOPR-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN [NH3+]Cc1sccc1CC(=O)[O-] 163884080 169232410 /nfs/dbraw/zinc/23/24/10/169232410.db2.gz KBMWGBFVRKCFFJ-UHFFFAOYSA-N 0 0 171.221 0.834 10 0 ACAERN NCc1noc(-c2ccoc2)n1 41052081 169232445 /nfs/dbraw/zinc/23/24/45/169232445.db2.gz ISKYNVUXXYESNB-UHFFFAOYSA-N 0 0 165.152 0.788 10 0 ACAERN NN1C(=O)CC2(CCCC2)C1=O 126912283 169232480 /nfs/dbraw/zinc/23/24/80/169232480.db2.gz HXRDUQKVJGMTCA-UHFFFAOYSA-N 0 0 168.196 0.179 10 0 ACAERN NCc1noc([C@H]2CCCCO2)n1 50973516 169232521 /nfs/dbraw/zinc/23/25/21/169232521.db2.gz DCLLHLOAIXKNHE-ZCFIWIBFSA-N 0 0 183.211 0.770 10 0 ACAERN NCc1noc(CCc2ccco2)n1 41052110 169232523 /nfs/dbraw/zinc/23/25/23/169232523.db2.gz GVTLJMWFXXEMQX-UHFFFAOYSA-N 0 0 193.206 0.907 10 0 ACAERN NN1C(=O)[C@H]2CCCC[C@H]2C1=O 126902194 169232527 /nfs/dbraw/zinc/23/25/27/169232527.db2.gz YVQAAXIKWWAUCK-OLQVQODUSA-N 0 0 168.196 0.035 10 0 ACAERN NCc1nnc(N2CCCCC2)s1 82531196 169232549 /nfs/dbraw/zinc/23/25/49/169232549.db2.gz ZPLWTESLCUITNM-UHFFFAOYSA-N 0 0 198.295 0.987 10 0 ACAERN NCc1noc([C@H]2CCCOC2)n1 62243381 169232604 /nfs/dbraw/zinc/23/26/04/169232604.db2.gz DWPBLNRCWRJWJZ-LURJTMIESA-N 0 0 183.211 0.422 10 0 ACAERN NCc1nnc(C2CCC2)o1 50283488 169232632 /nfs/dbraw/zinc/23/26/32/169232632.db2.gz QMEDDEDHNCANNX-UHFFFAOYSA-N 0 0 153.185 0.796 10 0 ACAERN NCc1nnn(-c2ccccc2)n1 71496883 169232646 /nfs/dbraw/zinc/23/26/46/169232646.db2.gz HGMOOIMAIDTMSN-UHFFFAOYSA-N 0 0 175.195 0.121 10 0 ACAERN NNC(=C[N+](=O)[O-])Nc1ccccc1 100427848 169232659 /nfs/dbraw/zinc/23/26/59/169232659.db2.gz JQUNGESKERUBCQ-SOFGYWHQSA-N 0 0 194.194 0.637 10 0 ACAERN NCc1occ2c1OCCO2 24731221 169232665 /nfs/dbraw/zinc/23/26/65/169232665.db2.gz FCOCMGDUTVKIFH-UHFFFAOYSA-N 0 0 155.153 0.510 10 0 ACAERN NCc1nnc([C@H]2CCCCN2)o1 83340700 169232689 /nfs/dbraw/zinc/23/26/89/169232689.db2.gz QBWMZCHGMMYPPX-ZCFIWIBFSA-N 0 0 182.227 0.343 10 0 ACAERN NCc1nnc(NC(=O)C2CC2)s1 58231090 169232694 /nfs/dbraw/zinc/23/26/94/169232694.db2.gz GNJNTAZIABBELN-UHFFFAOYSA-N 0 0 198.251 0.345 10 0 ACAERN [NH3+]Cc1scnc1C(=O)[O-] 57354266 169232702 /nfs/dbraw/zinc/23/27/02/169232702.db2.gz GJQIGYFSBGRTMW-UHFFFAOYSA-N 0 0 158.182 0.300 10 0 ACAERN NCc1nnc([C@H]2CCCCO2)o1 50973745 169232735 /nfs/dbraw/zinc/23/27/35/169232735.db2.gz XUPSNTRNPIOFSB-ZCFIWIBFSA-N 0 0 183.211 0.770 10 0 ACAERN NCc1noc([C@@H]2CCOC2)n1 41052137 169232805 /nfs/dbraw/zinc/23/28/05/169232805.db2.gz IXQGHAZLIVYRPS-RXMQYKEDSA-N 0 0 169.184 0.032 10 0 ACAERN NCc1nsc(Cl)n1 76577928 169232814 /nfs/dbraw/zinc/23/28/14/169232814.db2.gz QEKKZQAHQBDOAJ-UHFFFAOYSA-N 0 0 149.606 0.650 10 0 ACAERN NCc1nnc(CC(F)(F)F)o1 50283466 169232895 /nfs/dbraw/zinc/23/28/95/169232895.db2.gz WPLIMLGZESZPAQ-UHFFFAOYSA-N 0 0 181.117 0.633 10 0 ACAERN NN1C(=O)CC2(CCCCC2)CC1=O 84706771 169232899 /nfs/dbraw/zinc/23/28/99/169232899.db2.gz MKQHIJUTSXCDEO-UHFFFAOYSA-N 0 0 196.250 0.960 10 0 ACAERN NCc1nnn(-c2ccc(F)cc2)n1 71506239 169232941 /nfs/dbraw/zinc/23/29/41/169232941.db2.gz FSYYYJZTDVVVRH-UHFFFAOYSA-N 0 0 193.185 0.260 10 0 ACAERN NN1C(=O)[C@@H]2CCCC[C@H]2C1=O 126901993 169232976 /nfs/dbraw/zinc/23/29/76/169232976.db2.gz YVQAAXIKWWAUCK-PHDIDXHHSA-N 0 0 168.196 0.035 10 0 ACAERN NCc1nnn(Cc2ccccc2)n1 83255623 169232977 /nfs/dbraw/zinc/23/29/77/169232977.db2.gz NYDYAWJNUIIUJV-UHFFFAOYSA-N 0 0 189.222 0.180 10 0 ACAERN NCc1nnc(C2CC=CC2)o1 83339787 169232981 /nfs/dbraw/zinc/23/29/81/169232981.db2.gz RIDSVLCQVUSVDA-UHFFFAOYSA-N 0 0 165.196 0.962 10 0 ACAERN NN1C(=O)CN(c2ccccc2)C1=O 3182177 169232998 /nfs/dbraw/zinc/23/29/98/169232998.db2.gz WKEKUKDGUPHEMI-UHFFFAOYSA-N 0 0 191.190 0.329 10 0 ACAERN NCc1nnc2ccccc2n1 82405311 169232999 /nfs/dbraw/zinc/23/29/99/169232999.db2.gz DGLRHHLVVBEBSG-UHFFFAOYSA-N 0 0 160.180 0.484 10 0 ACAERN NN1C(=O)N[C@@H](c2ccccc2)C1=O 90612854 169233024 /nfs/dbraw/zinc/23/30/24/169233024.db2.gz YUWYTLLYSHCFOT-ZETCQYMHSA-N 0 0 191.190 0.153 10 0 ACAERN NCc1nnn(-c2cccc(F)c2)n1 71506240 169233038 /nfs/dbraw/zinc/23/30/38/169233038.db2.gz XOORZWSHBDAJBD-UHFFFAOYSA-N 0 0 193.185 0.260 10 0 ACAERN NCc1nnc([C@@H]2CCCCN2)o1 83340699 169233040 /nfs/dbraw/zinc/23/30/40/169233040.db2.gz QBWMZCHGMMYPPX-LURJTMIESA-N 0 0 182.227 0.343 10 0 ACAERN NCc1nnc(Cl)o1 35269751 169233049 /nfs/dbraw/zinc/23/30/49/169233049.db2.gz PKJATQZROFBRTH-UHFFFAOYSA-N 0 0 133.538 0.182 10 0 ACAERN NN(CCO)c1nc2ccccc2[nH]1 95923047 169233059 /nfs/dbraw/zinc/23/30/59/169233059.db2.gz GGQCJPWFIXARCR-UHFFFAOYSA-N 0 0 192.222 0.235 10 0 ACAERN NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1=O 72236092 169233071 /nfs/dbraw/zinc/23/30/71/169233071.db2.gz APMHRDFLUZUFND-ULAWRXDQSA-N 0 0 192.218 0.057 10 0 ACAERN NN(c1ccccc1)[N+](=O)[O-] 71618542 169233080 /nfs/dbraw/zinc/23/30/80/169233080.db2.gz LGROKZMEHJZWDU-UHFFFAOYSA-N 0 0 153.141 0.558 10 0 ACAERN NCc1nnn(Cc2cccs2)n1 77295776 169233120 /nfs/dbraw/zinc/23/31/20/169233120.db2.gz AJXAGSLILRMVTA-UHFFFAOYSA-N 0 0 195.251 0.242 10 0 ACAERN NCc1noc([C@H]2CCOC2)n1 41052138 169233123 /nfs/dbraw/zinc/23/31/23/169233123.db2.gz IXQGHAZLIVYRPS-YFKPBYRVSA-N 0 0 169.184 0.032 10 0 ACAERN NCc1nnn(-c2ccccc2F)n1 71506238 169233130 /nfs/dbraw/zinc/23/31/30/169233130.db2.gz XQHDKZCXODUNPJ-UHFFFAOYSA-N 0 0 193.185 0.260 10 0 ACAERN NN1C(=O)CC2(CCCCC2)C1=O 75575981 169233164 /nfs/dbraw/zinc/23/31/64/169233164.db2.gz VVNPNAUETFSVCB-UHFFFAOYSA-N 0 0 182.223 0.570 10 0 ACAERN NCc1noc(-c2ccon2)n1 44587863 169233207 /nfs/dbraw/zinc/23/32/07/169233207.db2.gz NHVHVINFFGQOQN-UHFFFAOYSA-N 0 0 166.140 0.183 10 0 ACAERN NCc1nnc(CC2CC2)o1 50283523 169233289 /nfs/dbraw/zinc/23/32/89/169233289.db2.gz JFVMTAISNMVHFU-UHFFFAOYSA-N 0 0 153.185 0.481 10 0 ACAERN NCc1nnc2c(n1)CCCC2 82522643 169233320 /nfs/dbraw/zinc/23/33/20/169233320.db2.gz ZNMPPFDGCUDYIL-UHFFFAOYSA-N 0 0 164.212 0.209 10 0 ACAERN NCc1nnc(CC2CCOCC2)o1 83342706 169233353 /nfs/dbraw/zinc/23/33/53/169233353.db2.gz AZULPCRRPQNLRZ-UHFFFAOYSA-N 0 0 197.238 0.497 10 0 ACAERN NCc1nnc([C@@H]2CCOC2)o1 50283509 169233368 /nfs/dbraw/zinc/23/33/68/169233368.db2.gz JIJDLBVEOZLZPM-RXMQYKEDSA-N 0 0 169.184 0.032 10 0 ACAERN NN1CCC[C@@H]1C1CC1 77260054 169233451 /nfs/dbraw/zinc/23/34/51/169233451.db2.gz KETMKAKLFNIEFI-SSDOTTSWSA-N 0 0 126.203 0.735 10 0 ACAERN NN1CCO[C@H](c2ccccn2)C1 71497760 169233456 /nfs/dbraw/zinc/23/34/56/169233456.db2.gz AELZBYJEWYSDLU-VIFPVBQESA-N 0 0 179.223 0.329 10 0 ACAERN NN1CCO[C@H]2CCCC[C@H]21 71478548 169233466 /nfs/dbraw/zinc/23/34/66/169233466.db2.gz WMDVHKPUNZYVRZ-SFYZADRCSA-N 0 0 156.229 0.504 10 0 ACAERN NN1CC[C@@H](c2ccco2)C1 77260655 169233480 /nfs/dbraw/zinc/23/34/80/169233480.db2.gz MTBBMVGPYDCEMA-SSDOTTSWSA-N 0 0 152.197 0.943 10 0 ACAERN NN1CCO[C@H](c2ccncc2)C1 71497776 169233491 /nfs/dbraw/zinc/23/34/91/169233491.db2.gz XREVJGJGMAANJV-VIFPVBQESA-N 0 0 179.223 0.329 10 0 ACAERN NN1CCC2(C1)SCCS2 66309474 169233518 /nfs/dbraw/zinc/23/35/18/169233518.db2.gz BZGPRGKQEDDNRC-UHFFFAOYSA-N 0 0 176.310 0.742 10 0 ACAERN NN1CCO[C@H](c2cccs2)C1 71499541 169233528 /nfs/dbraw/zinc/23/35/28/169233528.db2.gz LYRQJZZDMXXKTK-ZETCQYMHSA-N 0 0 184.264 0.995 10 0 ACAERN NN1CC(F)(F)C(F)(F)C1 255998163 169233556 /nfs/dbraw/zinc/23/35/56/169233556.db2.gz QWZAHZBPLJRSJO-UHFFFAOYSA-N 0 0 158.098 0.446 10 0 ACAERN NN1CC[C@@H](c2cccnc2)C1 77261463 169233581 /nfs/dbraw/zinc/23/35/81/169233581.db2.gz XRFLNQJUTBEVHG-SECBINFHSA-N 0 0 163.224 0.745 10 0 ACAERN NN1C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1 39048713 169233632 /nfs/dbraw/zinc/23/36/32/169233632.db2.gz PKRLZIJOOUJXAG-BZNPZCIMSA-N 0 0 150.225 0.614 10 0 ACAERN NN1C[C@H]1c1ccccc1 62715282 169233650 /nfs/dbraw/zinc/23/36/50/169233650.db2.gz KNKDTKBMUZNQOZ-PEHGTWAWSA-N 0 0 134.182 0.917 10 0 ACAERN NN1CCO[C@H](c2cccnc2)C1 71497772 169233730 /nfs/dbraw/zinc/23/37/30/169233730.db2.gz IXOJWKJWMSYFHX-VIFPVBQESA-N 0 0 179.223 0.329 10 0 ACAERN NN1CCO[C@@H]2CCCC[C@@H]21 71478551 169233745 /nfs/dbraw/zinc/23/37/45/169233745.db2.gz WMDVHKPUNZYVRZ-JGVFFNPUSA-N 0 0 156.229 0.504 10 0 ACAERN NN1CCC[C@H]1C1CCOCC1 77263677 169233753 /nfs/dbraw/zinc/23/37/53/169233753.db2.gz XVIQORSNSMIGDM-VIFPVBQESA-N 0 0 170.256 0.751 10 0 ACAERN NN1C[C@@H]2C=C[C@H]1CC2 34101691 169233818 /nfs/dbraw/zinc/23/38/18/169233818.db2.gz KGYHEBUQPXTSJP-RQJHMYQMSA-N 0 0 124.187 0.511 10 0 ACAERN NN1CCO[C@@H](c2ccco2)C1 71496252 169233824 /nfs/dbraw/zinc/23/38/24/169233824.db2.gz SXKLWCXEFRANAO-MRVPVSSYSA-N 0 0 168.196 0.527 10 0 ACAERN NN1C=CN2CCSC[C@@H]2C1 211687237 169233854 /nfs/dbraw/zinc/23/38/54/169233854.db2.gz WEIZZQVFUOJAAF-ZETCQYMHSA-N 0 0 171.269 0.064 10 0 ACAERN NN1CC[C@@H](c2ccccn2)C1 77261459 169233888 /nfs/dbraw/zinc/23/38/88/169233888.db2.gz HMDXBSZRXLAHSS-MRVPVSSYSA-N 0 0 163.224 0.745 10 0 ACAERN NN1CCO[C@@H]2CCCC[C@H]21 71478545 169233903 /nfs/dbraw/zinc/23/39/03/169233903.db2.gz WMDVHKPUNZYVRZ-HTQZYQBOSA-N 0 0 156.229 0.504 10 0 ACAERN NN1CCO[C@H](c2ccco2)C1 71496250 169233943 /nfs/dbraw/zinc/23/39/43/169233943.db2.gz SXKLWCXEFRANAO-QMMMGPOBSA-N 0 0 168.196 0.527 10 0 ACAERN NN1CCO[C@H]2CCCC[C@@H]21 71478553 169233946 /nfs/dbraw/zinc/23/39/46/169233946.db2.gz WMDVHKPUNZYVRZ-YUMQZZPRSA-N 0 0 156.229 0.504 10 0 ACAERN NN1CCC[C@H]1C1CC1 77260055 169233974 /nfs/dbraw/zinc/23/39/74/169233974.db2.gz KETMKAKLFNIEFI-ZETCQYMHSA-N 0 0 126.203 0.735 10 0 ACAERN NN1CC[C@H](c2ccco2)C1 77260656 169234032 /nfs/dbraw/zinc/23/40/32/169234032.db2.gz MTBBMVGPYDCEMA-ZETCQYMHSA-N 0 0 152.197 0.943 10 0 ACAERN NN1C[C@@H]1c1ccccc1 62715284 169234037 /nfs/dbraw/zinc/23/40/37/169234037.db2.gz KNKDTKBMUZNQOZ-HNHGDDPOSA-N 0 0 134.182 0.917 10 0 ACAERN NN1N=C(Cl)C=C(Cl)N1 66339829 169234043 /nfs/dbraw/zinc/23/40/43/169234043.db2.gz FNEWXEKXNPCQSU-UHFFFAOYSA-N 0 0 166.999 0.313 10 0 ACAERN NN1CC[C@H](c2ccncc2)C1 77261468 169234046 /nfs/dbraw/zinc/23/40/46/169234046.db2.gz PCVGFUUWDCOXRS-VIFPVBQESA-N 0 0 163.224 0.745 10 0 ACAERN NN1CCO[C@@H](c2cccs2)C1 71499543 169234095 /nfs/dbraw/zinc/23/40/95/169234095.db2.gz LYRQJZZDMXXKTK-SSDOTTSWSA-N 0 0 184.264 0.995 10 0 ACAERN NN1CCO[C@@H](c2ccncc2)C1 71497780 169234101 /nfs/dbraw/zinc/23/41/01/169234101.db2.gz XREVJGJGMAANJV-SECBINFHSA-N 0 0 179.223 0.329 10 0 ACAERN NN1CCO[C@@H](c2cccnc2)C1 71497773 169234152 /nfs/dbraw/zinc/23/41/52/169234152.db2.gz IXOJWKJWMSYFHX-SECBINFHSA-N 0 0 179.223 0.329 10 0 ACAERN NN1CC[C@H](c2cccnc2)C1 77261464 169234187 /nfs/dbraw/zinc/23/41/87/169234187.db2.gz XRFLNQJUTBEVHG-VIFPVBQESA-N 0 0 163.224 0.745 10 0 ACAERN NN1CCO[C@@H](c2ccccn2)C1 71497762 169234216 /nfs/dbraw/zinc/23/42/16/169234216.db2.gz AELZBYJEWYSDLU-SECBINFHSA-N 0 0 179.223 0.329 10 0 ACAERN NN1CC=CCC1 34082233 169234227 /nfs/dbraw/zinc/23/42/27/169234227.db2.gz RXEDNJGHLBDTRO-UHFFFAOYSA-N 0 0 98.149 0.122 10 0 ACAERN NN1CC[C@@H](c2ccncc2)C1 77261466 169234261 /nfs/dbraw/zinc/23/42/61/169234261.db2.gz PCVGFUUWDCOXRS-SECBINFHSA-N 0 0 163.224 0.745 10 0 ACAERN NN1CCC[C@@H]1C1CCOCC1 77263673 169234266 /nfs/dbraw/zinc/23/42/66/169234266.db2.gz XVIQORSNSMIGDM-SECBINFHSA-N 0 0 170.256 0.751 10 0 ACAERN NN1CC[C@H](c2ccccn2)C1 77261461 169234277 /nfs/dbraw/zinc/23/42/77/169234277.db2.gz HMDXBSZRXLAHSS-QMMMGPOBSA-N 0 0 163.224 0.745 10 0 ACAERN NN1CCN(Cc2ccncc2)CC1 75442934 169234329 /nfs/dbraw/zinc/23/43/29/169234329.db2.gz OQTOMHVFIWVNHD-UHFFFAOYSA-N 0 0 192.266 0.073 10 0 ACAERN NN1c2ccccc2C[C@H]1CO 83324762 169234337 /nfs/dbraw/zinc/23/43/37/169234337.db2.gz DXNZRTRKHMJNBM-QMMMGPOBSA-N 0 0 164.208 0.284 10 0 ACAERN NNC(=S)NC(C1CC1)C1CC1 49236105 169235739 /nfs/dbraw/zinc/23/57/39/169235739.db2.gz KQYIPOXEVPXPQO-UHFFFAOYSA-N 0 0 185.296 0.513 10 0 ACAERN NNC(=S)NCC1CCCCC1 37259892 169235869 /nfs/dbraw/zinc/23/58/69/169235869.db2.gz RUYFNBXVIZGYPK-UHFFFAOYSA-N 0 0 187.312 0.905 10 0 ACAERN NNC(=S)NCCC1CCCC1 37741487 169235938 /nfs/dbraw/zinc/23/59/38/169235938.db2.gz GMCNZJAYVBPCQA-UHFFFAOYSA-N 0 0 187.312 0.905 10 0 ACAERN NNC(=S)NCC1CCCC1 37258831 169236007 /nfs/dbraw/zinc/23/60/07/169236007.db2.gz JMBXNNCIOLLDNS-UHFFFAOYSA-N 0 0 173.285 0.514 10 0 ACAERN NNC(=S)N1CCc2ccccc21 71506415 169236204 /nfs/dbraw/zinc/23/62/04/169236204.db2.gz COFQGWMNUMLXIQ-UHFFFAOYSA-N 0 0 193.275 0.797 10 0 ACAERN NNS(=O)(=O)CC1CCCCC1 42520688 169236428 /nfs/dbraw/zinc/23/64/28/169236428.db2.gz WMIGZWVDAXOUBM-UHFFFAOYSA-N 0 0 192.284 0.360 10 0 ACAERN NNC(=S)NCc1ccccc1F 20426753 169236435 /nfs/dbraw/zinc/23/64/35/169236435.db2.gz JPFWTMZFOFQKPK-UHFFFAOYSA-N 0 0 199.254 0.664 10 0 ACAERN NNC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2 4324224 169236446 /nfs/dbraw/zinc/23/64/46/169236446.db2.gz SXGAFZBXRRCGPL-VQVTYTSYSA-N 0 0 185.296 0.513 10 0 ACAERN NNC[C@@H](O)c1cc(F)ccc1F 71500107 169236472 /nfs/dbraw/zinc/23/64/72/169236472.db2.gz BYMZSDUNORPIQZ-MRVPVSSYSA-N 0 0 188.177 0.462 10 0 ACAERN NNC(=S)NCc1cccc(F)c1 20473713 169236473 /nfs/dbraw/zinc/23/64/73/169236473.db2.gz VYWOJLRRWIDJSN-UHFFFAOYSA-N 0 0 199.254 0.664 10 0 ACAERN NNCCc1ccc2c(c1)OCO2 58519519 169236486 /nfs/dbraw/zinc/23/64/86/169236486.db2.gz WSNDJMPQCIVEOH-UHFFFAOYSA-N 0 0 180.207 0.421 10 0 ACAERN NNCC(=O)c1nc2ccccc2o1 75580083 169236495 /nfs/dbraw/zinc/23/64/95/169236495.db2.gz WUBUPLLRPIFVJU-UHFFFAOYSA-N 0 0 191.190 0.474 10 0 ACAERN NNC[C@@H](O)c1c[nH]c2ccccc12 71505732 169236519 /nfs/dbraw/zinc/23/65/19/169236519.db2.gz YPXUFGMNCKEXMQ-SNVBAGLBSA-N 0 0 191.234 0.665 10 0 ACAERN NNC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2 1043623 169236542 /nfs/dbraw/zinc/23/65/42/169236542.db2.gz RSNPMWAHSFCPGD-RRKCRQDMSA-N 0 0 183.280 0.289 10 0 ACAERN NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2 5600769 169236585 /nfs/dbraw/zinc/23/65/85/169236585.db2.gz RSNPMWAHSFCPGD-XVMARJQXSA-N 0 0 183.280 0.289 10 0 ACAERN NNC[C@H](O)c1ccccc1F 41168300 169236592 /nfs/dbraw/zinc/23/65/92/169236592.db2.gz CDHYHSMAQDQTJW-QMMMGPOBSA-N 0 0 170.187 0.322 10 0 ACAERN NNC[C@H](O)c1cccc(Cl)c1 41203681 169236599 /nfs/dbraw/zinc/23/65/99/169236599.db2.gz XMIFXYXEUNGXBG-QMMMGPOBSA-N 0 0 186.642 0.837 10 0 ACAERN NNC(=S)c1nc2ccccc2[nH]1 95923023 169236626 /nfs/dbraw/zinc/23/66/26/169236626.db2.gz IQWLRILBTJJSTP-UHFFFAOYSA-N 0 0 192.247 0.702 10 0 ACAERN NNC[C@H](O)c1ccc(Cl)s1 71506232 169236628 /nfs/dbraw/zinc/23/66/28/169236628.db2.gz XRJQOIMDFKYVLK-BYPYZUCNSA-N 0 0 192.671 0.898 10 0 ACAERN NNC[C@@H](O)c1cccs1 41167443 169236631 /nfs/dbraw/zinc/23/66/31/169236631.db2.gz GJTGIPLFEZUAQQ-RXMQYKEDSA-N 0 0 158.226 0.245 10 0 ACAERN NNS(=O)(=O)/C=C/c1ccccc1 35431087 169236660 /nfs/dbraw/zinc/23/66/60/169236660.db2.gz IAAHJRFMAIBNGH-VOTSOKGWSA-N 0 0 198.247 0.450 10 0 ACAERN NNC[C@H](O)c1ccc2c(c1)CCC2 71506191 169236669 /nfs/dbraw/zinc/23/66/69/169236669.db2.gz JPOZRQGLRWCDRG-NSHDSACASA-N 0 0 192.262 0.672 10 0 ACAERN NNC[C@@H]1C[C@H]2CC[C@@H]1C2 31771077 169236677 /nfs/dbraw/zinc/23/66/77/169236677.db2.gz JRQAXCQFHRMUCF-RNJXMRFFSA-N 0 0 140.230 0.886 10 0 ACAERN NNC[C@@H](O)c1ccc(Cl)cc1 41203684 169236700 /nfs/dbraw/zinc/23/67/00/169236700.db2.gz DBONQVCDQCKYHL-MRVPVSSYSA-N 0 0 186.642 0.837 10 0 ACAERN NNC[C@H](O)c1cccs1 41167445 169236712 /nfs/dbraw/zinc/23/67/12/169236712.db2.gz GJTGIPLFEZUAQQ-YFKPBYRVSA-N 0 0 158.226 0.245 10 0 ACAERN NNC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2 110011 169236735 /nfs/dbraw/zinc/23/67/35/169236735.db2.gz RSNPMWAHSFCPGD-VQVTYTSYSA-N 0 0 183.280 0.289 10 0 ACAERN NNCCc1ccc2c(c1)OCCO2 57489365 169236744 /nfs/dbraw/zinc/23/67/44/169236744.db2.gz WEPSTBAXSMXUKA-UHFFFAOYSA-N 0 0 194.234 0.464 10 0 ACAERN NNC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2 3120745 169236748 /nfs/dbraw/zinc/23/67/48/169236748.db2.gz RSNPMWAHSFCPGD-DSYKOEDSSA-N 0 0 183.280 0.289 10 0 ACAERN NNC[C@H](O)c1ccc(F)cc1 41168303 169236805 /nfs/dbraw/zinc/23/68/05/169236805.db2.gz IFELXHZGCKFHBF-QMMMGPOBSA-N 0 0 170.187 0.322 10 0 ACAERN NNCC(=O)c1ccccc1 39235976 169236830 /nfs/dbraw/zinc/23/68/30/169236830.db2.gz SDSMUVNMBKJPCD-UHFFFAOYSA-N 0 0 150.181 0.333 10 0 ACAERN NNS(=O)(=O)C1CCCCC1 38137352 169236838 /nfs/dbraw/zinc/23/68/38/169236838.db2.gz AOHLYBLFCMSIFD-UHFFFAOYSA-N 0 0 178.257 0.112 10 0 ACAERN NNCc1cccc(CF)n1 104566889 169236844 /nfs/dbraw/zinc/23/68/44/169236844.db2.gz IQOQGTVTVFYCBO-UHFFFAOYSA-N 0 0 155.176 0.514 10 0 ACAERN NNC[C@@H](O)c1ccc(Cl)s1 71506231 169236855 /nfs/dbraw/zinc/23/68/55/169236855.db2.gz XRJQOIMDFKYVLK-SCSAIBSYSA-N 0 0 192.671 0.898 10 0 ACAERN NNC[C@H](O)c1ccc(F)c(F)c1 71500112 169236863 /nfs/dbraw/zinc/23/68/63/169236863.db2.gz DYMPCWBMHXPVSR-QMMMGPOBSA-N 0 0 188.177 0.462 10 0 ACAERN NNC[C@H](O)c1cc(F)ccc1F 71500108 169236869 /nfs/dbraw/zinc/23/68/69/169236869.db2.gz BYMZSDUNORPIQZ-QMMMGPOBSA-N 0 0 188.177 0.462 10 0 ACAERN NNC[C@H](O)c1ccc(F)cc1F 71500115 169236874 /nfs/dbraw/zinc/23/68/74/169236874.db2.gz OGKXKCZEULBLDQ-QMMMGPOBSA-N 0 0 188.177 0.462 10 0 ACAERN NNC(=S)NCCc1ccco1 42591457 169236906 /nfs/dbraw/zinc/23/69/06/169236906.db2.gz DZKVSYCZVSYMGD-UHFFFAOYSA-N 0 0 185.252 0.160 10 0 ACAERN NNC[C@@H](O)c1ccc(F)c(F)c1 71500110 169236922 /nfs/dbraw/zinc/23/69/22/169236922.db2.gz DYMPCWBMHXPVSR-MRVPVSSYSA-N 0 0 188.177 0.462 10 0 ACAERN NNC[C@@H](O)c1ccc(F)cc1 41168302 169236939 /nfs/dbraw/zinc/23/69/39/169236939.db2.gz IFELXHZGCKFHBF-MRVPVSSYSA-N 0 0 170.187 0.322 10 0 ACAERN NNC[C@H](O)c1cccc(F)c1 71496501 169236947 /nfs/dbraw/zinc/23/69/47/169236947.db2.gz WHTTVHXPMKCUKO-QMMMGPOBSA-N 0 0 170.187 0.322 10 0 ACAERN NNCCc1ccc(F)c(F)c1 58518482 169236982 /nfs/dbraw/zinc/23/69/82/169236982.db2.gz FCBMXMVNDJYUHZ-UHFFFAOYSA-N 0 0 172.178 0.971 10 0 ACAERN NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2 4324225 169236996 /nfs/dbraw/zinc/23/69/96/169236996.db2.gz SXGAFZBXRRCGPL-XVMARJQXSA-N 0 0 185.296 0.513 10 0 ACAERN NNC[C@H](O)c1ccccc1Cl 41203675 169236997 /nfs/dbraw/zinc/23/69/97/169236997.db2.gz CQCOOLZLBGZSQO-QMMMGPOBSA-N 0 0 186.642 0.837 10 0 ACAERN NNC[C@H]1C[C@H]2CC[C@@H]1C2 19170185 169236999 /nfs/dbraw/zinc/23/69/99/169236999.db2.gz JRQAXCQFHRMUCF-XLPZGREQSA-N 0 0 140.230 0.886 10 0 ACAERN NNCc1cccnc1Cl 83251914 169237002 /nfs/dbraw/zinc/23/70/02/169237002.db2.gz SCVNDMJMFUBCPB-UHFFFAOYSA-N 0 0 157.604 0.698 10 0 ACAERN NNC1=CS(=O)(=O)c2ccccc21 2033545 169237014 /nfs/dbraw/zinc/23/70/14/169237014.db2.gz SNDHYDHWQAHPJG-UHFFFAOYSA-N 0 0 196.231 0.236 10 0 ACAERN NNC[C@H](O)c1ccc(Cl)cc1 41203687 169237024 /nfs/dbraw/zinc/23/70/24/169237024.db2.gz DBONQVCDQCKYHL-QMMMGPOBSA-N 0 0 186.642 0.837 10 0 ACAERN NNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2 117596 169237030 /nfs/dbraw/zinc/23/70/30/169237030.db2.gz SXGAFZBXRRCGPL-RRKCRQDMSA-N 0 0 185.296 0.513 10 0 ACAERN NNCc1ccc2c(c1)CCO2 37363946 169237040 /nfs/dbraw/zinc/23/70/40/169237040.db2.gz BUASGXQDKFDJIT-UHFFFAOYSA-N 0 0 164.208 0.585 10 0 ACAERN NNCCCOCC(F)(F)F 49312130 169237045 /nfs/dbraw/zinc/23/70/45/169237045.db2.gz HJASFYDCTWBYTK-UHFFFAOYSA-N 0 0 172.150 0.419 10 0 ACAERN NNC[C@@H](O)c1ccc2c(c1)CCC2 71506190 169237062 /nfs/dbraw/zinc/23/70/62/169237062.db2.gz JPOZRQGLRWCDRG-LLVKDONJSA-N 0 0 192.262 0.672 10 0 ACAERN NNCc1cccc2c1OCCO2 36330542 169237075 /nfs/dbraw/zinc/23/70/75/169237075.db2.gz DKGLFLLKQJBLFX-UHFFFAOYSA-N 0 0 180.207 0.421 10 0 ACAERN NNC[C@H](O)c1c[nH]c2ccccc12 71505733 169237083 /nfs/dbraw/zinc/23/70/83/169237083.db2.gz YPXUFGMNCKEXMQ-JTQLQIEISA-N 0 0 191.234 0.665 10 0 ACAERN NNC[C@@H](O)c1ccc(F)cc1F 71500113 169237088 /nfs/dbraw/zinc/23/70/88/169237088.db2.gz OGKXKCZEULBLDQ-MRVPVSSYSA-N 0 0 188.177 0.462 10 0 ACAERN NNC[C@@H](O)c1cccc(Cl)c1 41203678 169237098 /nfs/dbraw/zinc/23/70/98/169237098.db2.gz XMIFXYXEUNGXBG-MRVPVSSYSA-N 0 0 186.642 0.837 10 0 ACAERN NNCc1cncs1 83251785 169237114 /nfs/dbraw/zinc/23/71/14/169237114.db2.gz DSOLRCHPTWJXJF-UHFFFAOYSA-N 0 0 129.188 0.106 10 0 ACAERN NNC[C@@H](O)c1ccccc1Cl 41203672 169237139 /nfs/dbraw/zinc/23/71/39/169237139.db2.gz CQCOOLZLBGZSQO-MRVPVSSYSA-N 0 0 186.642 0.837 10 0 ACAERN NNCC(F)(F)C(F)F 20518386 169237142 /nfs/dbraw/zinc/23/71/42/169237142.db2.gz LBFJSIPTXQXDFA-UHFFFAOYSA-N 0 0 146.087 0.350 10 0 ACAERN NNCc1cccc2c1OCCCO2 96663674 169237144 /nfs/dbraw/zinc/23/71/44/169237144.db2.gz LQTAAIWYNFAJDI-UHFFFAOYSA-N 0 0 194.234 0.811 10 0 ACAERN NNC[C@@H](O)c1ccccc1F 41168298 169237196 /nfs/dbraw/zinc/23/71/96/169237196.db2.gz CDHYHSMAQDQTJW-MRVPVSSYSA-N 0 0 170.187 0.322 10 0 ACAERN NN[C@@H]1Cc2ccccc21 38415701 169237319 /nfs/dbraw/zinc/23/73/19/169237319.db2.gz LPOGUKBMUZGJBZ-MRVPVSSYSA-N 0 0 134.182 0.747 10 0 ACAERN NN[C@H]1N=N[C@H](C(F)(F)F)S1 19172881 169237357 /nfs/dbraw/zinc/23/73/57/169237357.db2.gz WYALTIBIZOZKMC-LWMBPPNESA-N 0 0 186.162 0.821 10 0 ACAERN NNc1ccc(Cn2ncnn2)cc1 34061103 169237362 /nfs/dbraw/zinc/23/73/62/169237362.db2.gz PADHIPQGCVIPCZ-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN NNc1cc(C(N)=O)cc(Cl)n1 51121978 169237373 /nfs/dbraw/zinc/23/73/73/169237373.db2.gz JYKGVLGOGBKGKY-UHFFFAOYSA-N 0 0 186.602 0.120 10 0 ACAERN NNc1cc2ccccc2c[n+]1[O-] 62718741 169237401 /nfs/dbraw/zinc/23/74/01/169237401.db2.gz SICVJWGPMQILRY-UHFFFAOYSA-N 0 0 175.191 0.759 10 0 ACAERN NN=c1cc2[nH]cc[nH]c-2cc1=NN 38804388 169237444 /nfs/dbraw/zinc/23/74/44/169237444.db2.gz XYEPBFRVMNZIPX-UHFFFAOYSA-N 0 0 190.210 0.201 10 0 ACAERN NN[C@@H]1N=N[C@H](C(F)(F)F)S1 19172884 169237465 /nfs/dbraw/zinc/23/74/65/169237465.db2.gz WYALTIBIZOZKMC-NHYDCYSISA-N 0 0 186.162 0.821 10 0 ACAERN NN=c1c[n+]([O-])c2ccccc2[nH]1 45814420 169237506 /nfs/dbraw/zinc/23/75/06/169237506.db2.gz WFOFZCHUWQJDFG-UHFFFAOYSA-N 0 0 176.179 0.154 10 0 ACAERN NNc1cc(=O)[nH]c2ccncc12 39236135 169237532 /nfs/dbraw/zinc/23/75/32/169237532.db2.gz JMJRYEKHKSVHLD-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN NNc1c[nH]c2ncccc12 24409300 169237550 /nfs/dbraw/zinc/23/75/50/169237550.db2.gz OUMAJGTTYNEHHZ-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN NNc1ccc(N2CCOC2=O)cc1 2546198 169237551 /nfs/dbraw/zinc/23/75/51/169237551.db2.gz VQZYNWWMZFMAER-UHFFFAOYSA-N 0 0 193.206 0.929 10 0 ACAERN NNc1cc(Cl)nc2ccnn12 75576356 169237555 /nfs/dbraw/zinc/23/75/55/169237555.db2.gz DHPHXPMIJIIVNK-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN NNc1ccc(Cn2ccnn2)cc1 38523572 169237616 /nfs/dbraw/zinc/23/76/16/169237616.db2.gz AMIKRTQOKRXHMQ-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN NNc1ccc(N2CCCC2)nc1 36221514 169237653 /nfs/dbraw/zinc/23/76/53/169237653.db2.gz WMPABJBLJDHPAQ-UHFFFAOYSA-N 0 0 178.239 0.967 10 0 ACAERN NNc1ccc(NC2CC2)nc1 36221319 169237725 /nfs/dbraw/zinc/23/77/25/169237725.db2.gz RMIQBHBYEBSNMR-UHFFFAOYSA-N 0 0 164.212 0.942 10 0 ACAERN NN=c1cc(NN)c2ccccc2[nH]1 75579199 169237737 /nfs/dbraw/zinc/23/77/37/169237737.db2.gz XRNMUPYIECYPOH-UHFFFAOYSA-N 0 0 189.222 0.806 10 0 ACAERN NN[C@H]1CCC[N@@H+](C2CC2)C1 73653195 169237746 /nfs/dbraw/zinc/23/77/46/169237746.db2.gz BUVUSUZTBWXFMV-ZETCQYMHSA-N 0 0 155.245 0.077 10 0 ACAERN NNc1ccc(Cl)cc1C(N)=O 51121956 169237758 /nfs/dbraw/zinc/23/77/58/169237758.db2.gz FQUNBEMTAKTUBU-UHFFFAOYSA-N 0 0 185.614 0.725 10 0 ACAERN NN[C@H]1N=N[C@@H](C(F)(F)F)S1 19172887 169237777 /nfs/dbraw/zinc/23/77/77/169237777.db2.gz WYALTIBIZOZKMC-NCGGTJAESA-N 0 0 186.162 0.821 10 0 ACAERN NNc1cc2n(n1)CCCC2 34599044 169237781 /nfs/dbraw/zinc/23/77/81/169237781.db2.gz GOTAXKXYMQQUNL-UHFFFAOYSA-N 0 0 152.201 0.505 10 0 ACAERN NNc1cc(=O)[nH]c2cnccc12 104544077 169237784 /nfs/dbraw/zinc/23/77/84/169237784.db2.gz IQKBFNZITMHVSJ-UHFFFAOYSA-N 0 0 176.179 0.621 10 0 ACAERN NNc1ccc(Cl)c(C(N)=O)n1 51121976 169237805 /nfs/dbraw/zinc/23/78/05/169237805.db2.gz ZRMYCUGFTMDARV-UHFFFAOYSA-N 0 0 186.602 0.120 10 0 ACAERN NNc1cc2ccccc2c(=O)[nH]1 37737503 169237817 /nfs/dbraw/zinc/23/78/17/169237817.db2.gz WBYHPLODVZWCMJ-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN NNc1cc(Cl)nc2nccn12 75576357 169237821 /nfs/dbraw/zinc/23/78/21/169237821.db2.gz XDEXCTRJOPLRDJ-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN NNc1cc(CF)ncn1 26466657 169237870 /nfs/dbraw/zinc/23/78/70/169237870.db2.gz JBVUBRWIZSBGBX-UHFFFAOYSA-N 0 0 142.137 0.232 10 0 ACAERN NNc1ccc(-n2cncn2)cc1 38523234 169237911 /nfs/dbraw/zinc/23/79/11/169237911.db2.gz BNHUCBZAFPGKSW-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN NNc1ccc(C(N)=O)cc1F 37737481 169237916 /nfs/dbraw/zinc/23/79/16/169237916.db2.gz NROFISAAMHGIAH-UHFFFAOYSA-N 0 0 169.159 0.210 10 0 ACAERN NN=c1cc(Cl)n2ncnc2[nH]1 253577951 169237917 /nfs/dbraw/zinc/23/79/17/169237917.db2.gz XRVVHARHYZDOQN-UHFFFAOYSA-N 0 0 184.590 0.063 10 0 ACAERN NNc1ccc(CCO)cc1 32145489 169237936 /nfs/dbraw/zinc/23/79/36/169237936.db2.gz JDJSTQXUIQOXKY-UHFFFAOYSA-N 0 0 152.197 0.507 10 0 ACAERN NNc1cc(=O)c2ccccc2[nH]1 38282375 169238064 /nfs/dbraw/zinc/23/80/64/169238064.db2.gz YWJKSUJLFXBYHF-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN NNc1ccnc(=S)[nH]1 6119141 169238080 /nfs/dbraw/zinc/23/80/80/169238080.db2.gz RAHVLNJJZXBUAY-UHFFFAOYSA-N 0 0 142.187 0.425 10 0 ACAERN NNc1ccc(-c2ccccn2)nn1 50194203 169238087 /nfs/dbraw/zinc/23/80/87/169238087.db2.gz JDCBDIUNPAWXJL-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NN[C@H]1C=C2CCCCCC2=NN1 19170374 169238091 /nfs/dbraw/zinc/23/80/91/169238091.db2.gz RZZGGSCKACYXBQ-SECBINFHSA-N 0 0 180.255 0.626 10 0 ACAERN NNc1ccc(Cn2nccn2)cc1 36459260 169238095 /nfs/dbraw/zinc/23/80/95/169238095.db2.gz FMVQSJXMMJCESN-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN NN[C@H]1Cc2ccccc21 38415700 169238101 /nfs/dbraw/zinc/23/81/01/169238101.db2.gz LPOGUKBMUZGJBZ-QMMMGPOBSA-N 0 0 134.182 0.747 10 0 ACAERN NN[C@@H]1N=N[C@@H](C(F)(F)F)S1 19172890 169238103 /nfs/dbraw/zinc/23/81/03/169238103.db2.gz WYALTIBIZOZKMC-JCYAYHJZSA-N 0 0 186.162 0.821 10 0 ACAERN NN[C@@H]1C=C2CCCCCC2=NN1 19170377 169238118 /nfs/dbraw/zinc/23/81/18/169238118.db2.gz RZZGGSCKACYXBQ-VIFPVBQESA-N 0 0 180.255 0.626 10 0 ACAERN NNc1ccc(C(=O)NC2CC2)cc1 51095580 169238125 /nfs/dbraw/zinc/23/81/25/169238125.db2.gz RZODKPANJAOMKF-UHFFFAOYSA-N 0 0 191.234 0.864 10 0 ACAERN NNc1nc2c(c(=O)[nH]1)CCCCC2 72417233 169238168 /nfs/dbraw/zinc/23/81/68/169238168.db2.gz DXGIWZVWZHWMFS-UHFFFAOYSA-N 0 0 194.238 0.324 10 0 ACAERN NNc1nc(CO)nc2sccc12 51149525 169238181 /nfs/dbraw/zinc/23/81/81/169238181.db2.gz JDMDGFOAYMMNIN-UHFFFAOYSA-N 0 0 196.235 0.469 10 0 ACAERN NNc1ccc2nnc(C3CC3)n2n1 253576602 169238197 /nfs/dbraw/zinc/23/81/97/169238197.db2.gz WAMIIUZFHCGINS-UHFFFAOYSA-N 0 0 190.210 0.287 10 0 ACAERN NNc1nc(C(F)(F)F)cc(=O)[nH]1 72417235 169238223 /nfs/dbraw/zinc/23/82/23/169238223.db2.gz KPGDWIBHNGNNII-UHFFFAOYSA-N 0 0 194.116 0.074 10 0 ACAERN NN=c1nc(-c2ccncc2)cc[nH]1 72417398 169238257 /nfs/dbraw/zinc/23/82/57/169238257.db2.gz CTQRLBMMGAMYCS-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NNc1nc(=O)c2sccc2[nH]1 58824437 169238262 /nfs/dbraw/zinc/23/82/62/169238262.db2.gz GCUQOEKZGYWTPC-UHFFFAOYSA-N 0 0 182.208 0.270 10 0 ACAERN NN=c1[nH]c2ccc(N)cc2[nH]1 75948849 169238303 /nfs/dbraw/zinc/23/83/03/169238303.db2.gz SABWUGJBFBSNGO-UHFFFAOYSA-N 0 0 163.184 0.431 10 0 ACAERN NNc1ccnc2ccnn12 75538360 169238309 /nfs/dbraw/zinc/23/83/09/169238309.db2.gz BREJDGUPSRVNSE-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN NNc1ccc2c(c1)CC(=O)N2 82587585 169238356 /nfs/dbraw/zinc/23/83/56/169238356.db2.gz WOOLJBUIJHEINX-UHFFFAOYSA-N 0 0 163.180 0.467 10 0 ACAERN NN=c1[nH]c2nccnc2s1 75555122 169238360 /nfs/dbraw/zinc/23/83/60/169238360.db2.gz FVJLZGORBZQRGS-UHFFFAOYSA-N 0 0 167.197 0.372 10 0 ACAERN NN=c1nc(N)c2ccsc2[nH]1 75575656 169238370 /nfs/dbraw/zinc/23/83/70/169238370.db2.gz LHHCHLLMXKSLCJ-UHFFFAOYSA-N 0 0 181.224 0.559 10 0 ACAERN NNc1ccc2[nH]cnc2c1 39194634 169238386 /nfs/dbraw/zinc/23/83/86/169238386.db2.gz KZDNAAHZEAIQQT-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN NNc1nc(Cl)nc2[nH]ccc12 79065296 169238421 /nfs/dbraw/zinc/23/84/21/169238421.db2.gz DQKCRDSMVODSEF-UHFFFAOYSA-N 0 0 183.602 0.674 10 0 ACAERN NN=c1ncc(-c2ccncc2)c[nH]1 38583866 169238426 /nfs/dbraw/zinc/23/84/26/169238426.db2.gz ZOJYSEQAHWGLFV-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NNc1nc2c([nH]1)CCCN2 76131652 169238455 /nfs/dbraw/zinc/23/84/55/169238455.db2.gz NJEZIVBRKJLZJX-UHFFFAOYSA-N 0 0 153.189 0.053 10 0 ACAERN NN=c1[nH]c2cccc(F)c2[nH]1 75948857 169238500 /nfs/dbraw/zinc/23/85/00/169238500.db2.gz WINRERPGKLDMDJ-UHFFFAOYSA-N 0 0 166.159 0.988 10 0 ACAERN NNc1ccnc([C@H]2CCOC2)n1 51691758 169238503 /nfs/dbraw/zinc/23/85/03/169238503.db2.gz XWAQSTVIOMTXPB-LURJTMIESA-N 0 0 180.211 0.266 10 0 ACAERN NNc1cccc2c1OCCO2 141840196 169238512 /nfs/dbraw/zinc/23/85/12/169238512.db2.gz YGSIWBFMRBVDGY-UHFFFAOYSA-N 0 0 166.180 0.743 10 0 ACAERN NNc1ccccc1C=O 39203812 169238565 /nfs/dbraw/zinc/23/85/65/169238565.db2.gz CDMNYLBINPCBOX-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN NN=c1[nH]c2ncccc2o1 238588771 169238627 /nfs/dbraw/zinc/23/86/27/169238627.db2.gz KJNDKASKYQZVTK-UHFFFAOYSA-N 0 0 150.141 0.508 10 0 ACAERN NN=c1[nH]c2ccc(O)cc2[nH]1 75948838 169238633 /nfs/dbraw/zinc/23/86/33/169238633.db2.gz DRSWSYIXQHQEIX-UHFFFAOYSA-N 0 0 164.168 0.554 10 0 ACAERN NNc1nc(Cl)nc2[nH]ccc12 100230812 169238639 /nfs/dbraw/zinc/23/86/39/169238639.db2.gz RLKIQBDIZVFNMP-UHFFFAOYSA-N 0 0 183.602 0.897 10 0 ACAERN NN=c1nc(Cl)nc2[nH]cccc1-2 73737804 169238664 /nfs/dbraw/zinc/23/86/64/169238664.db2.gz OZUXJUAATNWKAE-UHFFFAOYSA-N 0 0 195.613 0.964 10 0 ACAERN NNc1ccnc([C@@H]2CCOC2)n1 51691756 169238682 /nfs/dbraw/zinc/23/86/82/169238682.db2.gz XWAQSTVIOMTXPB-ZCFIWIBFSA-N 0 0 180.211 0.266 10 0 ACAERN NNc1cccc(C(=O)NC2CC2)n1 51095576 169238686 /nfs/dbraw/zinc/23/86/86/169238686.db2.gz BTOMFJZPGBQQCX-UHFFFAOYSA-N 0 0 192.222 0.259 10 0 ACAERN NNc1ccc2nncn2c1 70461081 169238709 /nfs/dbraw/zinc/23/87/09/169238709.db2.gz TZARDIVAUAZBIJ-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN NNc1cnc2[nH]cnc2c1 89202933 169238718 /nfs/dbraw/zinc/23/87/18/169238718.db2.gz SEPZYOORCQKFGD-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN NN=c1[nH]c2ccccc2n1CCO 75580786 169238736 /nfs/dbraw/zinc/23/87/36/169238736.db2.gz IFCCMKHWUVDCTJ-UHFFFAOYSA-N 0 0 192.222 0.314 10 0 ACAERN NN=c1[nH]c2ccccc2n1N 59043245 169238741 /nfs/dbraw/zinc/23/87/41/169238741.db2.gz TUMLDHMRIOZXQR-UHFFFAOYSA-N 0 0 163.184 0.036 10 0 ACAERN NNc1ccccc1C(=O)NC1CC1 51095581 169238762 /nfs/dbraw/zinc/23/87/62/169238762.db2.gz LNXUNPAGMADCGI-UHFFFAOYSA-N 0 0 191.234 0.864 10 0 ACAERN NN=c1cc[nH]c(N2CCCC2)n1 51153549 169238769 /nfs/dbraw/zinc/23/87/69/169238769.db2.gz NODYPBWNFNMKPP-UHFFFAOYSA-N 0 0 179.227 0.362 10 0 ACAERN NNc1cncs1 39134520 169238780 /nfs/dbraw/zinc/23/87/80/169238780.db2.gz JXMOYTRLGHFZMB-UHFFFAOYSA-N 0 0 115.161 0.429 10 0 ACAERN NN=c1[nH]c2[nH]ccc(=O)c2s1 75575884 169238784 /nfs/dbraw/zinc/23/87/84/169238784.db2.gz LHQPPOFHMJAGFT-UHFFFAOYSA-N 0 0 182.208 0.270 10 0 ACAERN NNc1cccc(NN)c1 38891493 169238795 /nfs/dbraw/zinc/23/87/95/169238795.db2.gz PIDUBCYOFMLCBQ-UHFFFAOYSA-N 0 0 138.174 0.258 10 0 ACAERN NNc1cccc2c1OCC2 39297660 169238824 /nfs/dbraw/zinc/23/88/24/169238824.db2.gz DXZUKBQOGIEBMX-UHFFFAOYSA-N 0 0 150.181 0.907 10 0 ACAERN NNc1cccccc1=O 550707 169238825 /nfs/dbraw/zinc/23/88/25/169238825.db2.gz FGILLCHROXXFDI-UHFFFAOYSA-N 0 0 136.154 0.332 10 0 ACAERN NNc1nc(Cl)nc2n[nH]cc12 22007250 169238833 /nfs/dbraw/zinc/23/88/33/169238833.db2.gz CIVIMKLPPJHYAX-UHFFFAOYSA-N 0 0 184.590 0.292 10 0 ACAERN NNc1ccc2c(c1)CCNC2=O 39351446 169238858 /nfs/dbraw/zinc/23/88/58/169238858.db2.gz AKUIDUVCFOJVPV-UHFFFAOYSA-N 0 0 177.207 0.258 10 0 ACAERN NNc1cnnc2cccnc12 75544886 169238888 /nfs/dbraw/zinc/23/88/88/169238888.db2.gz OIQOZCSHGOCXFO-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NNc1ccnc(C(=O)NC2CC2)c1 51095563 169238907 /nfs/dbraw/zinc/23/89/07/169238907.db2.gz ITNPDYBIPPNPSX-UHFFFAOYSA-N 0 0 192.222 0.259 10 0 ACAERN NNc1ccc2nnc(Cl)n2n1 1560861 169238929 /nfs/dbraw/zinc/23/89/29/169238929.db2.gz GXVLKHRMAJADBR-UHFFFAOYSA-N 0 0 184.590 0.063 10 0 ACAERN NN=c1[nH]c2cnccc2o1 238588718 169238947 /nfs/dbraw/zinc/23/89/47/169238947.db2.gz MVSYDIPGCUWFDY-UHFFFAOYSA-N 0 0 150.141 0.508 10 0 ACAERN NNc1nc(=O)oc2ccccc12 75567155 169238953 /nfs/dbraw/zinc/23/89/53/169238953.db2.gz NMMZCZYCHFMPDG-UHFFFAOYSA-N 0 0 177.163 0.474 10 0 ACAERN NN=c1ncc(-c2cccnc2)c[nH]1 253575216 169238959 /nfs/dbraw/zinc/23/89/59/169238959.db2.gz UIIXWHCHLFOOFF-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NNc1ccco1 39127495 169238978 /nfs/dbraw/zinc/23/89/78/169238978.db2.gz VMRFHNHXJQAPQR-UHFFFAOYSA-N 0 0 98.105 0.565 10 0 ACAERN NNc1ncc(Cl)c(C(=O)[O-])[nH+]1 19425822 169239004 /nfs/dbraw/zinc/23/90/04/169239004.db2.gz ZNMZTMCOQPCQJJ-UHFFFAOYSA-N 0 0 188.574 0.114 10 0 ACAERN NN=c1nc(-c2ccccn2)cc[nH]1 72417397 169239043 /nfs/dbraw/zinc/23/90/43/169239043.db2.gz IGNLHPWFKZHBCW-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NN=c1nc(N)c2ccccc2[nH]1 72417450 169239064 /nfs/dbraw/zinc/23/90/64/169239064.db2.gz JOHPNMFBJHJSRX-UHFFFAOYSA-N 0 0 175.195 0.498 10 0 ACAERN NNc1n[nH]c2cccc(F)c12 253574348 169239115 /nfs/dbraw/zinc/23/91/15/169239115.db2.gz SMHGVEBGNPUGJG-UHFFFAOYSA-N 0 0 166.159 0.988 10 0 ACAERN NN=c1[nH]c2c(s1)COCC2 43560050 169239122 /nfs/dbraw/zinc/23/91/22/169239122.db2.gz KFBGQUJPVBSVKN-UHFFFAOYSA-N 0 0 171.225 0.501 10 0 ACAERN NNc1ccc2c(c1)NC(=O)CCO2 82588676 169239145 /nfs/dbraw/zinc/23/91/45/169239145.db2.gz AFVACBPRCPXKSS-UHFFFAOYSA-N 0 0 193.206 0.693 10 0 ACAERN NN=c1[nH]c2cccnc2[nH]1 34066838 169239147 /nfs/dbraw/zinc/23/91/47/169239147.db2.gz WUKWEYWXLWOFDW-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN NN=c1[nH]c2ncccc2s1 89229396 169239200 /nfs/dbraw/zinc/23/92/00/169239200.db2.gz SYZGIEWUXWLMJD-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN NNc1nc(F)c(F)c(CO)c1F 34202375 169239218 /nfs/dbraw/zinc/23/92/18/169239218.db2.gz PTCCBQAWFTZIEO-UHFFFAOYSA-N 0 0 193.128 0.277 10 0 ACAERN NOC[C@H]1COc2ccccc2O1 39135181 169239335 /nfs/dbraw/zinc/23/93/35/169239335.db2.gz UVSIIKDPFYFLEY-SSDOTTSWSA-N 0 0 181.191 0.717 10 0 ACAERN NOC[C@@H](O)c1ccccc1 1855217 169239363 /nfs/dbraw/zinc/23/93/63/169239363.db2.gz ZLBWPYIKHLGYQC-MRVPVSSYSA-N 0 0 153.181 0.610 10 0 ACAERN NOCCc1ccco1 76571487 169239371 /nfs/dbraw/zinc/23/93/71/169239371.db2.gz OPDIZTIVFMSIBI-UHFFFAOYSA-N 0 0 127.143 0.712 10 0 ACAERN NOCCc1ccncc1 39325658 169239376 /nfs/dbraw/zinc/23/93/76/169239376.db2.gz MGVSDLKVGFWEQE-UHFFFAOYSA-N 0 0 138.170 0.514 10 0 ACAERN NOC[C@@H]1COc2ccccc2O1 39135182 169239378 /nfs/dbraw/zinc/23/93/78/169239378.db2.gz UVSIIKDPFYFLEY-ZETCQYMHSA-N 0 0 181.191 0.717 10 0 ACAERN NOCc1ccc(C=O)cc1 39062028 169239386 /nfs/dbraw/zinc/23/93/86/169239386.db2.gz YJVBJFNYFNFYDD-UHFFFAOYSA-N 0 0 151.165 0.889 10 0 ACAERN NOCC(=O)Oc1ccccc1 39089586 169239423 /nfs/dbraw/zinc/23/94/23/169239423.db2.gz SGYKFIYSKIRGTA-UHFFFAOYSA-N 0 0 167.164 0.482 10 0 ACAERN NNc1snnc1CN1CCCC1 51146638 169239437 /nfs/dbraw/zinc/23/94/37/169239437.db2.gz NZBKMLXLXGBBID-UHFFFAOYSA-N 0 0 199.283 0.420 10 0 ACAERN NOC[C@H](O)c1ccccc1 1855218 169239448 /nfs/dbraw/zinc/23/94/48/169239448.db2.gz ZLBWPYIKHLGYQC-QMMMGPOBSA-N 0 0 153.181 0.610 10 0 ACAERN NOCc1ccccc1O 76573778 169239451 /nfs/dbraw/zinc/23/94/51/169239451.db2.gz SNLSQAFFALEHGJ-UHFFFAOYSA-N 0 0 139.154 0.783 10 0 ACAERN NOCc1ccco1 76570224 169239545 /nfs/dbraw/zinc/23/95/45/169239545.db2.gz NELXYDNTJULDNZ-UHFFFAOYSA-N 0 0 113.116 0.670 10 0 ACAERN NOCCc1ccc(O)cc1 76589536 169239547 /nfs/dbraw/zinc/23/95/47/169239547.db2.gz BFVNRMZCWKJKMR-UHFFFAOYSA-N 0 0 153.181 0.825 10 0 ACAERN NN=c1ncnc2cc[nH]cc1-2 26460369 169239561 /nfs/dbraw/zinc/23/95/61/169239561.db2.gz VBVYLWNCZOWSEE-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NNc1ncnc(CF)c1F 26466574 169239569 /nfs/dbraw/zinc/23/95/69/169239569.db2.gz QYAJLNMTROMGRC-UHFFFAOYSA-N 0 0 160.127 0.371 10 0 ACAERN NOC[C@H](O)c1ccc(F)cc1 49805007 169239575 /nfs/dbraw/zinc/23/95/75/169239575.db2.gz QRFMUMWEDIKMQO-QMMMGPOBSA-N 0 0 171.171 0.749 10 0 ACAERN NOC[C@H](O)c1ccc2c(c1)OCO2 49811689 169239581 /nfs/dbraw/zinc/23/95/81/169239581.db2.gz AJDUQWFUVSAAKY-ZETCQYMHSA-N 0 0 197.190 0.339 10 0 ACAERN NN=c1nncc2[nH]cccc1-2 6094321 169239590 /nfs/dbraw/zinc/23/95/90/169239590.db2.gz CPKPLXUDQINNSC-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NOCCCc1ccncc1 19729379 169239606 /nfs/dbraw/zinc/23/96/06/169239606.db2.gz UQSNLMDEJPJYPE-UHFFFAOYSA-N 0 0 152.197 0.905 10 0 ACAERN NOC[C@H](O)c1cccs1 49804693 169239619 /nfs/dbraw/zinc/23/96/19/169239619.db2.gz OFAGQSQHRLPZAJ-YFKPBYRVSA-N 0 0 159.210 0.672 10 0 ACAERN NOCc1ccc(C(N)=O)cc1 86335459 169239630 /nfs/dbraw/zinc/23/96/30/169239630.db2.gz PJLZUGRYDDTVLJ-UHFFFAOYSA-N 0 0 166.180 0.176 10 0 ACAERN NOCc1ccc(O)c(N)c1 39059517 169239666 /nfs/dbraw/zinc/23/96/66/169239666.db2.gz QSFRWYQGGIBZNK-UHFFFAOYSA-N 0 0 154.169 0.365 10 0 ACAERN NOC[C@@H](O)c1ccc2c(c1)OCO2 49811688 169239677 /nfs/dbraw/zinc/23/96/77/169239677.db2.gz AJDUQWFUVSAAKY-SSDOTTSWSA-N 0 0 197.190 0.339 10 0 ACAERN NOCCCc1cccnc1 19729378 169239688 /nfs/dbraw/zinc/23/96/88/169239688.db2.gz YHQHTZWSXQLLLO-UHFFFAOYSA-N 0 0 152.197 0.905 10 0 ACAERN NOC[C@@H]1CCCO1 34114720 169239692 /nfs/dbraw/zinc/23/96/92/169239692.db2.gz MZWLPTYUFQOGQG-YFKPBYRVSA-N 0 0 117.148 0.056 10 0 ACAERN NN=c1nncc2cc[nH]cc1-2 6119164 169239702 /nfs/dbraw/zinc/23/97/02/169239702.db2.gz RGRZSVDHEQPAMK-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NNc1ncnc2cnccc12 75544882 169239715 /nfs/dbraw/zinc/23/97/15/169239715.db2.gz XKXZJXJEVVDJEL-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NNc1nncn1-c1ccccc1 37737515 169239722 /nfs/dbraw/zinc/23/97/22/169239722.db2.gz KGUASXHACZCSCU-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN NN=c1nnc2cc(Cl)ccc2[nH]1 39256228 169239746 /nfs/dbraw/zinc/23/97/46/169239746.db2.gz FMQYZILWILHXOS-UHFFFAOYSA-N 0 0 195.613 0.964 10 0 ACAERN NOCc1ccc(O)cc1 21994423 169239747 /nfs/dbraw/zinc/23/97/47/169239747.db2.gz QNQWGRLKAXYLKV-UHFFFAOYSA-N 0 0 139.154 0.783 10 0 ACAERN NOCc1ccc2nonc2c1 39133624 169239759 /nfs/dbraw/zinc/23/97/59/169239759.db2.gz KDUIOMCMZFWRLH-UHFFFAOYSA-N 0 0 165.152 0.613 10 0 ACAERN NOCC(=O)c1ccccc1 77252477 169239763 /nfs/dbraw/zinc/23/97/63/169239763.db2.gz FLQCSQBDDQAVDB-UHFFFAOYSA-N 0 0 151.165 0.760 10 0 ACAERN NOCCCCF 39326057 169239772 /nfs/dbraw/zinc/23/97/72/169239772.db2.gz CSYFRHBLZVSVMO-UHFFFAOYSA-N 0 0 107.128 0.626 10 0 ACAERN NOC[C@H]1CCCO1 34114719 169239799 /nfs/dbraw/zinc/23/97/99/169239799.db2.gz MZWLPTYUFQOGQG-RXMQYKEDSA-N 0 0 117.148 0.056 10 0 ACAERN NOC[C@@H](O)c1cccs1 49804692 169239805 /nfs/dbraw/zinc/23/98/05/169239805.db2.gz OFAGQSQHRLPZAJ-RXMQYKEDSA-N 0 0 159.210 0.672 10 0 ACAERN NOCc1ccc2c(c1)OCO2 19733286 169239860 /nfs/dbraw/zinc/23/98/60/169239860.db2.gz QVYDHNKTGNVGDS-UHFFFAOYSA-N 0 0 167.164 0.806 10 0 ACAERN NNc1snnc1Cn1cccn1 51147571 169239905 /nfs/dbraw/zinc/23/99/05/169239905.db2.gz WQRIHCXMEPZQNN-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN NN=c1[nH]ncc2cccnc12 6095053 169239923 /nfs/dbraw/zinc/23/99/23/169239923.db2.gz AJXIRXPZNGBLIW-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NOCc1ccc2c(c1)OCCO2 76604833 169239948 /nfs/dbraw/zinc/23/99/48/169239948.db2.gz NBABWWQRSWSVCZ-UHFFFAOYSA-N 0 0 181.191 0.848 10 0 ACAERN NOCCCF 39326056 169239967 /nfs/dbraw/zinc/23/99/67/169239967.db2.gz HDLFHQCEFRNIAC-UHFFFAOYSA-N 0 0 93.101 0.236 10 0 ACAERN NOC[C@H](O)c1ccc(F)c(F)c1 49806353 169239980 /nfs/dbraw/zinc/23/99/80/169239980.db2.gz SCSCWWSIPPIEGQ-QMMMGPOBSA-N 0 0 189.161 0.889 10 0 ACAERN NOCCc1ccccc1O 76589530 169240003 /nfs/dbraw/zinc/24/00/03/169240003.db2.gz WAAOKHOOBYSHHC-UHFFFAOYSA-N 0 0 153.181 0.825 10 0 ACAERN NOCCc1ccccn1 36455607 169240009 /nfs/dbraw/zinc/24/00/09/169240009.db2.gz HLSCSWCTYLNHAE-UHFFFAOYSA-N 0 0 138.170 0.514 10 0 ACAERN NOC[C@@H](O)c1ccc(F)c(F)c1 49806352 169240015 /nfs/dbraw/zinc/24/00/15/169240015.db2.gz SCSCWWSIPPIEGQ-MRVPVSSYSA-N 0 0 189.161 0.889 10 0 ACAERN NN=c1nnc(Cl)c2[nH]cccc1-2 75598544 169240020 /nfs/dbraw/zinc/24/00/20/169240020.db2.gz RCBPPWNKXFROLG-UHFFFAOYSA-N 0 0 195.613 0.964 10 0 ACAERN NNc1[nH]ccc2nc(=O)ccc1-2 34163293 169240042 /nfs/dbraw/zinc/24/00/42/169240042.db2.gz NVQMTLFXRAEMBG-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN NOCCCn1ccnc1 34439409 169240044 /nfs/dbraw/zinc/24/00/44/169240044.db2.gz BWHAYRWMFFNWLN-UHFFFAOYSA-N 0 0 141.174 0.164 10 0 ACAERN NNc1[nH]ccc2cnnc1-2 90613245 169240049 /nfs/dbraw/zinc/24/00/49/169240049.db2.gz UZRPHUBESHEGEH-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN NOC[C@@H](O)c1ccc(F)cc1 49805006 169240066 /nfs/dbraw/zinc/24/00/66/169240066.db2.gz QRFMUMWEDIKMQO-MRVPVSSYSA-N 0 0 171.171 0.749 10 0 ACAERN NN=c1[nH]ccn2ccnc12 70461086 169240082 /nfs/dbraw/zinc/24/00/82/169240082.db2.gz WQSDDAWGNXHKNQ-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN NOC/C=C/c1cccnc1 39050211 169240125 /nfs/dbraw/zinc/24/01/25/169240125.db2.gz WULLUBMFLPXPSS-DUXPYHPUSA-N 0 0 150.181 0.985 10 0 ACAERN NN=c1[nH]ncn2cccc12 75538361 169240126 /nfs/dbraw/zinc/24/01/26/169240126.db2.gz NABBWWQRGCNUIR-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN NN=c1[nH]snc1Cl 37737499 169240127 /nfs/dbraw/zinc/24/01/27/169240127.db2.gz JWDMVRNXLMUENI-UHFFFAOYSA-N 0 0 150.594 0.477 10 0 ACAERN NOCc1cccc(N)n1 39050125 169240129 /nfs/dbraw/zinc/24/01/29/169240129.db2.gz RQZFKGSSNNUXNE-UHFFFAOYSA-N 0 0 139.158 0.054 10 0 ACAERN NOCc1ccc(C=O)s1 39063045 169240137 /nfs/dbraw/zinc/24/01/37/169240137.db2.gz PYPIKCTUFOYMJQ-UHFFFAOYSA-N 0 0 157.194 0.951 10 0 ACAERN NOC[C@H](O)c1cc(F)ccc1F 49806349 169240155 /nfs/dbraw/zinc/24/01/55/169240155.db2.gz IIERNSWURUHOMI-QMMMGPOBSA-N 0 0 189.161 0.889 10 0 ACAERN NOCCc1cccnc1 39325657 169240159 /nfs/dbraw/zinc/24/01/59/169240159.db2.gz HMRWVWUMNSQATO-UHFFFAOYSA-N 0 0 138.170 0.514 10 0 ACAERN NN=c1[nH]ncc2cnccc12 6119158 169240175 /nfs/dbraw/zinc/24/01/75/169240175.db2.gz HLJOHDWUPCYMIB-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NOCc1cccnc1N 39050126 169240192 /nfs/dbraw/zinc/24/01/92/169240192.db2.gz SVWVBTQFISPWKA-UHFFFAOYSA-N 0 0 139.158 0.054 10 0 ACAERN NNc1snnc1Cn1ccnc1 51147589 169240200 /nfs/dbraw/zinc/24/02/00/169240200.db2.gz DUVNEKIIZVLVFR-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN NN=c1[nH]nc(Cl)c2cccnc12 75598537 169240213 /nfs/dbraw/zinc/24/02/13/169240213.db2.gz GWCZNTYOYXEPRP-UHFFFAOYSA-N 0 0 195.613 0.964 10 0 ACAERN NOCc1cccc(O)c1 6092464 169240245 /nfs/dbraw/zinc/24/02/45/169240245.db2.gz YYNLEFBYJNNGQA-UHFFFAOYSA-N 0 0 139.154 0.783 10 0 ACAERN NOCCN1CCc2ccccc21 19785845 169240260 /nfs/dbraw/zinc/24/02/60/169240260.db2.gz IEYMQSPKMZXWLE-UHFFFAOYSA-N 0 0 178.235 0.939 10 0 ACAERN NN=c1nc[nH]c2cccnc12 75544883 169240264 /nfs/dbraw/zinc/24/02/64/169240264.db2.gz SCLDJHNBSOJNRB-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN NOC[C@@H](O)c1cc(F)ccc1F 49806348 169240282 /nfs/dbraw/zinc/24/02/82/169240282.db2.gz IIERNSWURUHOMI-MRVPVSSYSA-N 0 0 189.161 0.889 10 0 ACAERN NS(=O)(=O)/C=C\c1ccco1 90613429 169240404 /nfs/dbraw/zinc/24/04/04/169240404.db2.gz UUSPWJDICSRFME-HYXAFXHYSA-N 0 0 173.193 0.539 10 0 ACAERN NS(=O)(=O)Nc1cccc(O)c1 20212961 169240427 /nfs/dbraw/zinc/24/04/27/169240427.db2.gz SCRDAQCFHFDJPV-UHFFFAOYSA-N 0 0 188.208 0.008 10 0 ACAERN NS(=O)(=O)c1ccc([C@@H]2CO2)cc1 39054568 169240439 /nfs/dbraw/zinc/24/04/39/169240439.db2.gz XJVVTZUSPCLKKE-QMMMGPOBSA-N 0 0 199.231 0.405 10 0 ACAERN NS(=O)(=O)NCC1CCCCC1 114929346 169240474 /nfs/dbraw/zinc/24/04/74/169240474.db2.gz BQUIEISAIQVXQS-UHFFFAOYSA-N 0 0 192.284 0.360 10 0 ACAERN NS(=O)(=O)c1ccc2c(c1)CC=C2 39054058 169240491 /nfs/dbraw/zinc/24/04/91/169240491.db2.gz VLOWWUOPVMIBFL-UHFFFAOYSA-N 0 0 195.243 0.903 10 0 ACAERN NS(=O)(=O)c1ccc2c(c1)OCC2 39054609 169240504 /nfs/dbraw/zinc/24/05/04/169240504.db2.gz VNLFOJJCHYMUCL-UHFFFAOYSA-N 0 0 199.231 0.269 10 0 ACAERN NS(=O)(=O)c1ccc2ncoc2c1 77296317 169240507 /nfs/dbraw/zinc/24/05/07/169240507.db2.gz CBEHYNBKRUICOR-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN NS(=O)(=O)C1(CC2CCC2)CC1 39053988 169240520 /nfs/dbraw/zinc/24/05/20/169240520.db2.gz SJWPPZZOWWXXJK-UHFFFAOYSA-N 0 0 189.280 0.998 10 0 ACAERN NS(=O)(=O)c1cc2cccnc2o1 34284916 169240526 /nfs/dbraw/zinc/24/05/26/169240526.db2.gz XLMJWANTWLMTPD-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN NS(=O)(=O)c1cccc(N=O)c1 39054019 169240535 /nfs/dbraw/zinc/24/05/35/169240535.db2.gz SNRIZLHEXFUCQZ-UHFFFAOYSA-N 0 0 186.192 0.732 10 0 ACAERN NS(=O)(=O)N1C=CC=CC=C1 39053929 169240536 /nfs/dbraw/zinc/24/05/36/169240536.db2.gz VEQAGSPCZANNDR-UHFFFAOYSA-N 0 0 172.209 0.089 10 0 ACAERN NS(=O)(=O)OC1CCCC1 5133583 169240538 /nfs/dbraw/zinc/24/05/38/169240538.db2.gz QWODOYQWTQYIQP-UHFFFAOYSA-N 0 0 165.214 0.149 10 0 ACAERN NOc1ccccn1 39051769 169240542 /nfs/dbraw/zinc/24/05/42/169240542.db2.gz YEZMCEAGAWAGGF-UHFFFAOYSA-N 0 0 110.116 0.334 10 0 ACAERN NS(=O)(=O)[C@H]1CC=C(Cl)CC1 39054089 169240558 /nfs/dbraw/zinc/24/05/58/169240558.db2.gz YJORMQWFQCWVPF-LURJTMIESA-N 0 0 195.671 0.950 10 0 ACAERN NOCc1ccnc(N)c1 39050127 169240582 /nfs/dbraw/zinc/24/05/82/169240582.db2.gz NCOSHYOKIPTUJY-UHFFFAOYSA-N 0 0 139.158 0.054 10 0 ACAERN NS(=O)(=O)c1cccc2c1CCC2 39054610 169240596 /nfs/dbraw/zinc/24/05/96/169240596.db2.gz PYPVLVBCGQKOMW-UHFFFAOYSA-N 0 0 197.259 0.823 10 0 ACAERN NS(=O)(=O)CCCn1cccc1 45087777 169240621 /nfs/dbraw/zinc/24/06/21/169240621.db2.gz MYWKVEGIKKJXDG-UHFFFAOYSA-N 0 0 188.252 0.167 10 0 ACAERN NOCc1cncs1 76572823 169240652 /nfs/dbraw/zinc/24/06/52/169240652.db2.gz YZNIVYITPPHCJR-UHFFFAOYSA-N 0 0 130.172 0.533 10 0 ACAERN NS(=O)(=O)c1ccc2c[nH]nc2c1 39054559 169240675 /nfs/dbraw/zinc/24/06/75/169240675.db2.gz UEXVKJVYSAVYQP-UHFFFAOYSA-N 0 0 197.219 0.210 10 0 ACAERN NS(=O)(=O)N[C@@H]1CC12CCCC2 306502206 169240704 /nfs/dbraw/zinc/24/07/04/169240704.db2.gz AOAQGPYPQDDJBF-ZCFIWIBFSA-N 0 0 190.268 0.112 10 0 ACAERN NS(=O)(=O)Oc1cccc(F)c1 13440963 169240722 /nfs/dbraw/zinc/24/07/22/169240722.db2.gz SRBMBVZWSPZSSX-UHFFFAOYSA-N 0 0 191.183 0.408 10 0 ACAERN NOc1cccc(Cl)n1 39051764 169240723 /nfs/dbraw/zinc/24/07/23/169240723.db2.gz YEOKOAFSAVMZSM-UHFFFAOYSA-N 0 0 144.561 0.988 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@H]2CC[C@@H]1C2 39053932 169240725 /nfs/dbraw/zinc/24/07/25/169240725.db2.gz JACBAHDRSTWZNH-XVMARJQXSA-N 0 0 175.253 0.464 10 0 ACAERN NS(=O)(=O)OCC1CCCCC1 12472872 169240727 /nfs/dbraw/zinc/24/07/27/169240727.db2.gz ISOXZEXYFPMWRL-UHFFFAOYSA-N 0 0 193.268 0.787 10 0 ACAERN NS(=O)(=O)c1cccc2c1COC2 34066690 169240748 /nfs/dbraw/zinc/24/07/48/169240748.db2.gz WFERUPBTJCSZMU-UHFFFAOYSA-N 0 0 199.231 0.364 10 0 ACAERN NS(=O)(=O)/C=C/c1ccco1 90613431 169240774 /nfs/dbraw/zinc/24/07/74/169240774.db2.gz UUSPWJDICSRFME-HWKANZROSA-N 0 0 173.193 0.539 10 0 ACAERN NS(=O)(=O)[C@@H]1CC=C(Cl)CC1 39054091 169240809 /nfs/dbraw/zinc/24/08/09/169240809.db2.gz YJORMQWFQCWVPF-ZCFIWIBFSA-N 0 0 195.671 0.950 10 0 ACAERN NS(=O)(=O)C1CCC(F)CC1 3218416 169240826 /nfs/dbraw/zinc/24/08/26/169240826.db2.gz NGJPPWOMZIRSCB-UHFFFAOYSA-N 0 0 181.232 0.556 10 0 ACAERN NOc1ccc(Cl)cn1 39051767 169240852 /nfs/dbraw/zinc/24/08/52/169240852.db2.gz ITRUCFASMNHJOZ-UHFFFAOYSA-N 0 0 144.561 0.988 10 0 ACAERN NS(=O)(=O)c1ccc([C@H]2CO2)cc1 39054569 169240875 /nfs/dbraw/zinc/24/08/75/169240875.db2.gz XJVVTZUSPCLKKE-MRVPVSSYSA-N 0 0 199.231 0.405 10 0 ACAERN NS(=O)(=O)Oc1ccc(F)cc1 13440961 169240902 /nfs/dbraw/zinc/24/09/02/169240902.db2.gz YDPOZFIBKFKFMB-UHFFFAOYSA-N 0 0 191.183 0.408 10 0 ACAERN NS(=O)(=O)c1cc2cnccc2o1 34284891 169240904 /nfs/dbraw/zinc/24/09/04/169240904.db2.gz PYNYTRWSFOCVRT-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN NS(=O)(=O)Nc1ccccc1O 20212923 169240931 /nfs/dbraw/zinc/24/09/31/169240931.db2.gz BWYVDRFVQSMVTE-UHFFFAOYSA-N 0 0 188.208 0.008 10 0 ACAERN NS(=O)(=O)N[C@H]1CC12CCCC2 306502203 169240975 /nfs/dbraw/zinc/24/09/75/169240975.db2.gz AOAQGPYPQDDJBF-LURJTMIESA-N 0 0 190.268 0.112 10 0 ACAERN NS(=O)(=O)c1cc2ncccc2o1 34284910 169241005 /nfs/dbraw/zinc/24/10/05/169241005.db2.gz ITDKKTVEHBGEKT-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN NOc1ncccc1Cl 39051634 169241075 /nfs/dbraw/zinc/24/10/75/169241075.db2.gz CKSHMWIRFHKMRW-UHFFFAOYSA-N 0 0 144.561 0.988 10 0 ACAERN NOc1cccc(F)n1 39050756 169241084 /nfs/dbraw/zinc/24/10/84/169241084.db2.gz KHFUMBXIMNQYFE-UHFFFAOYSA-N 0 0 128.106 0.473 10 0 ACAERN NS(=O)(=O)c1cc(O)cc(F)c1 95720684 169241122 /nfs/dbraw/zinc/24/11/22/169241122.db2.gz FCFRTTOHCAURNO-UHFFFAOYSA-N 0 0 191.183 0.179 10 0 ACAERN NS(=O)(=O)OC1CCCCC1 13530378 169241189 /nfs/dbraw/zinc/24/11/89/169241189.db2.gz JWOSTXBESVWMJW-UHFFFAOYSA-N 0 0 179.241 0.539 10 0 ACAERN NS(=O)(=O)c1cccc2c[nH]nc12 36666970 169241206 /nfs/dbraw/zinc/24/12/06/169241206.db2.gz KONDWGCECBLJDG-UHFFFAOYSA-N 0 0 197.219 0.210 10 0 ACAERN NS(=O)(=O)OCc1ccccc1 13530380 169241245 /nfs/dbraw/zinc/24/12/45/169241245.db2.gz LHKKUYDIFGSCGS-UHFFFAOYSA-N 0 0 187.220 0.407 10 0 ACAERN NS(=O)(=O)c1cc2ccncc2o1 34284904 169241246 /nfs/dbraw/zinc/24/12/46/169241246.db2.gz OCQRJKDRDOKARG-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc2c1OCC2 82891945 169241375 /nfs/dbraw/zinc/24/13/75/169241375.db2.gz XUHBIZKLVDTICO-MRVPVSSYSA-N 0 0 193.202 0.706 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccccc1F 38812185 169241400 /nfs/dbraw/zinc/24/14/00/169241400.db2.gz MFHPTGBCQVABHI-SFYZADRCSA-N 0 0 199.181 0.271 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cc[nH]c1 82522323 169241430 /nfs/dbraw/zinc/24/14/30/169241430.db2.gz IMYWDADMTBVYCJ-RXMQYKEDSA-N 0 0 140.142 0.099 10 0 ACAERN N[C@@H](C(=O)NC1CC1)c1ccncc1 77276180 169241433 /nfs/dbraw/zinc/24/14/33/169241433.db2.gz XZQQWAYTNSLVFB-SECBINFHSA-N 0 0 191.234 0.360 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2c(c1)OCC2 82891947 169241443 /nfs/dbraw/zinc/24/14/43/169241443.db2.gz USRDCFVEFMVWQI-SECBINFHSA-N 0 0 193.202 0.706 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc(Cl)n1 83276782 169241451 /nfs/dbraw/zinc/24/14/51/169241451.db2.gz QUKOJXFPMRQUDK-ZCFIWIBFSA-N 0 0 186.598 0.819 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)C1CCCCC1 34076157 169241464 /nfs/dbraw/zinc/24/14/64/169241464.db2.gz MPPSCQJRTVSDRL-HTQZYQBOSA-N 0 0 187.239 0.340 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)C1CCCCC1 75577712 169241482 /nfs/dbraw/zinc/24/14/82/169241482.db2.gz MPPSCQJRTVSDRL-SFYZADRCSA-N 0 0 187.239 0.340 10 0 ACAERN N[C@@H](C(=O)NC1CC1)c1ccco1 77268127 169241494 /nfs/dbraw/zinc/24/14/94/169241494.db2.gz HDMNYBFWBCFCMV-MRVPVSSYSA-N 0 0 180.207 0.558 10 0 ACAERN [NH3+][C@@H](/C=C/F)CCC(=O)[O-] 38433735 169241505 /nfs/dbraw/zinc/24/15/05/169241505.db2.gz MMNOZCDHUUYMIK-QLSVQJPWSA-N 0 0 147.149 0.662 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1CC12CC2 34448287 169241527 /nfs/dbraw/zinc/24/15/27/169241527.db2.gz DNJXIYGSECXWGV-CRCLSJGQSA-N 0 0 141.170 0.198 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnc2sccn12 82909997 169241532 /nfs/dbraw/zinc/24/15/32/169241532.db2.gz NXPTYGPDYUZWPL-RXMQYKEDSA-N 0 0 197.219 0.480 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2c[nH]nc2c1 82889041 169241630 /nfs/dbraw/zinc/24/16/30/169241630.db2.gz BUEFJLGWDRKEMY-MRVPVSSYSA-N 0 0 191.190 0.647 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cncs1 82405742 169241641 /nfs/dbraw/zinc/24/16/41/169241641.db2.gz LWBXQSAFQSNPLV-SCSAIBSYSA-N 0 0 158.182 0.228 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc(C=O)c(O)c1 2001697 169241652 /nfs/dbraw/zinc/24/16/52/169241652.db2.gz MWSKDGPKFCWPOF-MRVPVSSYSA-N 0 0 195.174 0.289 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc(Cl)cn1 1566330 169241666 /nfs/dbraw/zinc/24/16/66/169241666.db2.gz QEAXDODHZZERPP-ZCFIWIBFSA-N 0 0 186.598 0.819 10 0 ACAERN NC1=CN(c2cccs2)CO1 95935373 169241698 /nfs/dbraw/zinc/24/16/98/169241698.db2.gz FKAPQJQKHJOISQ-UHFFFAOYSA-N 0 0 168.221 0.899 10 0 ACAERN N[C@@H](C(=O)NC1CC1)c1ccccn1 77276167 169241707 /nfs/dbraw/zinc/24/17/07/169241707.db2.gz AHCRWNUPMXHHLQ-SECBINFHSA-N 0 0 191.234 0.360 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1Cc2ccccc2N1 76635373 169241716 /nfs/dbraw/zinc/24/17/16/169241716.db2.gz JVCCEBPFVCNUOL-RKDXNWHRSA-N 0 0 192.218 0.435 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1CCSCC1 39956950 169241772 /nfs/dbraw/zinc/24/17/72/169241772.db2.gz AXPLBJKDQVVEBD-ZCFIWIBFSA-N 0 0 175.253 0.542 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2n[nH]nc2c1 82890624 169241787 /nfs/dbraw/zinc/24/17/87/169241787.db2.gz CDKBTSXZNYFSNE-SSDOTTSWSA-N 0 0 192.178 0.042 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2n[nH]cc2c1 82889043 169241826 /nfs/dbraw/zinc/24/18/26/169241826.db2.gz XYLUDDUBTHAFEJ-MRVPVSSYSA-N 0 0 191.190 0.647 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2ocnc2c1 82890583 169241840 /nfs/dbraw/zinc/24/18/40/169241840.db2.gz KZZAPPUIMBKBPP-MRVPVSSYSA-N 0 0 192.174 0.912 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2[nH]cnc2c1 82889076 169241855 /nfs/dbraw/zinc/24/18/55/169241855.db2.gz VZFBHCFPPIXYSL-MRVPVSSYSA-N 0 0 191.190 0.647 10 0 ACAERN [NH3+][C@@H](/C=C\F)CCC(=O)[O-] 26643731 169241899 /nfs/dbraw/zinc/24/18/99/169241899.db2.gz MMNOZCDHUUYMIK-CLBPYYFESA-N 0 0 147.149 0.662 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CCCSC1 82398993 169241902 /nfs/dbraw/zinc/24/19/02/169241902.db2.gz YTKCDZKLVQBTGW-NTSWFWBYSA-N 0 0 175.253 0.542 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc2c1CCO2 82388438 169241935 /nfs/dbraw/zinc/24/19/35/169241935.db2.gz CQTCIZCVGIFCTM-SECBINFHSA-N 0 0 193.202 0.706 10 0 ACAERN N[C@@H](C(=O)NC1CC1)c1cccnc1 77276173 169241960 /nfs/dbraw/zinc/24/19/60/169241960.db2.gz FHCUKWIYXZESOU-SECBINFHSA-N 0 0 191.234 0.360 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccnc1F 76135503 169241982 /nfs/dbraw/zinc/24/19/82/169241982.db2.gz AQMAAZBCRZTGAB-RXMQYKEDSA-N 0 0 170.143 0.305 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CCSC1 82850369 169241992 /nfs/dbraw/zinc/24/19/92/169241992.db2.gz OFQHSWIEJFUYTQ-CRCLSJGQSA-N 0 0 161.226 0.151 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CC12CC2 34448285 169242002 /nfs/dbraw/zinc/24/20/02/169242002.db2.gz DNJXIYGSECXWGV-RFZPGFLSSA-N 0 0 141.170 0.198 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccccc1F 36459504 169242035 /nfs/dbraw/zinc/24/20/35/169242035.db2.gz MFHPTGBCQVABHI-HTQZYQBOSA-N 0 0 199.181 0.271 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2c(c1)CCN2 76135425 169242038 /nfs/dbraw/zinc/24/20/38/169242038.db2.gz KDCMYUXIZGWQQF-SECBINFHSA-N 0 0 192.218 0.739 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccn2ccnc2c1 82889032 169242066 /nfs/dbraw/zinc/24/20/66/169242066.db2.gz YSENRHSNRSASMH-MRVPVSSYSA-N 0 0 191.190 0.419 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccnc(Cl)c1 83276780 169242076 /nfs/dbraw/zinc/24/20/76/169242076.db2.gz RJUHNFPPXCPMSZ-ZCFIWIBFSA-N 0 0 186.598 0.819 10 0 ACAERN NS(=O)(=O)c1ccccc1[C@H]1CO1 34174943 169242100 /nfs/dbraw/zinc/24/21/00/169242100.db2.gz XTZDUXOYXGFPAM-SSDOTTSWSA-N 0 0 199.231 0.405 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc(O)cc1F 82877668 169242199 /nfs/dbraw/zinc/24/21/99/169242199.db2.gz PCSXVWKMSLYKME-SSDOTTSWSA-N 0 0 185.154 0.616 10 0 ACAERN NS(=O)(=O)c1ccccc1N=O 39054018 169242244 /nfs/dbraw/zinc/24/22/44/169242244.db2.gz YQPXGEKTPDIXNH-UHFFFAOYSA-N 0 0 186.192 0.732 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccc2c[nH]nc12 82889039 169242308 /nfs/dbraw/zinc/24/23/08/169242308.db2.gz GDMAIYSKUUNZLD-SSDOTTSWSA-N 0 0 191.190 0.647 10 0 ACAERN NS(=O)(=O)c1scnc1Cl 39054602 169242330 /nfs/dbraw/zinc/24/23/30/169242330.db2.gz HSMKZJKFEPBWQZ-UHFFFAOYSA-N 0 0 198.656 0.444 10 0 ACAERN N[C@@H](C(=O)[O-])[C@H]([NH3+])c1ccccc1 39215635 169242333 /nfs/dbraw/zinc/24/23/33/169242333.db2.gz KEZIFMLOEVUNTE-HTQZYQBOSA-N 0 0 180.207 0.098 10 0 ACAERN NSc1nc2cncnc2[nH]1 43898854 169242337 /nfs/dbraw/zinc/24/23/37/169242337.db2.gz KTUHBEAQDPCSLP-UHFFFAOYSA-N 0 0 167.197 0.319 10 0 ACAERN N[C@@H](C(=O)NC1CC1)C(F)(F)F 307480447 169242359 /nfs/dbraw/zinc/24/23/59/169242359.db2.gz KHUCLEIBMODMCO-BYPYZUCNSA-N 0 0 182.145 0.155 10 0 ACAERN NS(=O)(=O)c1ccccc1[C@@H]1CO1 34174942 169242364 /nfs/dbraw/zinc/24/23/64/169242364.db2.gz XTZDUXOYXGFPAM-ZETCQYMHSA-N 0 0 199.231 0.405 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCCSC1 82398994 169242374 /nfs/dbraw/zinc/24/23/74/169242374.db2.gz YTKCDZKLVQBTGW-PHDIDXHHSA-N 0 0 175.253 0.542 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccns1 73657718 169242395 /nfs/dbraw/zinc/24/23/95/169242395.db2.gz ZNAYYBCITSVICM-SCSAIBSYSA-N 0 0 158.182 0.228 10 0 ACAERN NSc1ncccn1 39053726 169242408 /nfs/dbraw/zinc/24/24/08/169242408.db2.gz RJDBTOSSFOEORB-UHFFFAOYSA-N 0 0 127.172 0.442 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1(C(F)(F)F)CC1 306977903 169242482 /nfs/dbraw/zinc/24/24/82/169242482.db2.gz CUEGZWDBHUPGBY-VKHMYHEASA-N 0 0 183.129 0.741 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1=CCCCC1 3594267 169242495 /nfs/dbraw/zinc/24/24/95/169242495.db2.gz AVTKZPFBQWAWKT-SSDOTTSWSA-N 0 0 155.197 0.899 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc(O)c(F)c1 82877670 169242517 /nfs/dbraw/zinc/24/25/17/169242517.db2.gz ZRBWRROQJNJQDR-SSDOTTSWSA-N 0 0 185.154 0.616 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2ncoc2c1 82890585 169242529 /nfs/dbraw/zinc/24/25/29/169242529.db2.gz BLMVGKRNFUMVKF-MRVPVSSYSA-N 0 0 192.174 0.912 10 0 ACAERN N[C@@H](C(=O)NC1CCC1)C(F)(F)F 306344757 169242544 /nfs/dbraw/zinc/24/25/44/169242544.db2.gz OMDREXVPUIDFSE-YFKPBYRVSA-N 0 0 196.172 0.545 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1Cc2ccccc2N1 76635375 169242552 /nfs/dbraw/zinc/24/25/52/169242552.db2.gz JVCCEBPFVCNUOL-DTWKUNHWSA-N 0 0 192.218 0.435 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCSC1 82850368 169242569 /nfs/dbraw/zinc/24/25/69/169242569.db2.gz OFQHSWIEJFUYTQ-RFZPGFLSSA-N 0 0 161.226 0.151 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccsn1 82849921 169242570 /nfs/dbraw/zinc/24/25/70/169242570.db2.gz UREBNJYHTZAKKY-SCSAIBSYSA-N 0 0 158.182 0.228 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccc2nccn2c1 82889030 169242629 /nfs/dbraw/zinc/24/26/29/169242629.db2.gz DEZQFDIHLPRKEW-MRVPVSSYSA-N 0 0 191.190 0.419 10 0 ACAERN N[C@@H](CC1CC1)c1nnco1 83339584 169242901 /nfs/dbraw/zinc/24/29/01/169242901.db2.gz WHGGKOZPBWNURK-LURJTMIESA-N 0 0 153.185 0.870 10 0 ACAERN [NH3+][C@@H](CC1CCSCC1)C(=O)[O-] 39956951 169242908 /nfs/dbraw/zinc/24/29/08/169242908.db2.gz LSXRSOYEGNHAGL-ZETCQYMHSA-N 0 0 189.280 0.932 10 0 ACAERN [NH3+][C@@H](CC(=O)c1cccnc1)C(=O)[O-] 6093428 169243000 /nfs/dbraw/zinc/24/30/00/169243000.db2.gz BOOQPWXVCDYIJP-ZETCQYMHSA-N 0 0 194.190 0.066 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnsc1 33506237 169243061 /nfs/dbraw/zinc/24/30/61/169243061.db2.gz JWVOSCWQPDNXGF-SCSAIBSYSA-N 0 0 158.182 0.228 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cocn1 82844960 169243087 /nfs/dbraw/zinc/24/30/87/169243087.db2.gz BTKYIINIKFHKJM-BYPYZUCNSA-N 0 0 156.141 0.149 10 0 ACAERN [NH3+][C@@H](C=C(F)F)CCC(=O)[O-] 26646484 169243102 /nfs/dbraw/zinc/24/31/02/169243102.db2.gz GGAOVRIMJZTBKL-SCSAIBSYSA-N 0 0 165.139 0.959 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ncn2c1CCCC2 82895664 169243179 /nfs/dbraw/zinc/24/31/79/169243179.db2.gz OFSBOHOIDTYGMZ-SSDOTTSWSA-N 0 0 195.222 0.304 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cc[nH]c1 82842971 169243207 /nfs/dbraw/zinc/24/32/07/169243207.db2.gz UEHSMYHZEUCKFK-LURJTMIESA-N 0 0 154.169 0.489 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])CC(F)(F)F 17408787 169243215 /nfs/dbraw/zinc/24/32/15/169243215.db2.gz SXFPMOPIZZBIRI-VKHMYHEASA-N 0 0 171.118 0.741 10 0 ACAERN [NH3+][C@@H](Cc1ccc[nH]1)C(=O)[O-] 95079150 169243408 /nfs/dbraw/zinc/24/34/08/169243408.db2.gz IGJLYPVAZKRSRV-LURJTMIESA-N 0 0 154.169 0.147 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1n[nH]c2ccccc12 82889069 169243456 /nfs/dbraw/zinc/24/34/56/169243456.db2.gz DPTVOWVZTIITQH-SSDOTTSWSA-N 0 0 191.190 0.647 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])C1CCSCC1 35629952 169243558 /nfs/dbraw/zinc/24/35/58/169243558.db2.gz HMYFCMXUSDSSCE-ZETCQYMHSA-N 0 0 189.280 0.932 10 0 ACAERN [NH3+][C@@H](CCC(=O)[O-])C(=O)c1cc[nH]c1 16698303 169243643 /nfs/dbraw/zinc/24/36/43/169243643.db2.gz BASVVXQGNFQDDP-ZETCQYMHSA-N 0 0 196.206 0.390 10 0 ACAERN [NH3+][C@@H](CC=C1CC1)C(=O)[O-] 34628003 169243694 /nfs/dbraw/zinc/24/36/94/169243694.db2.gz JPXFCAZKUIUFTR-LURJTMIESA-N 0 0 141.170 0.509 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ncccc1Cl 83276778 169243789 /nfs/dbraw/zinc/24/37/89/169243789.db2.gz OAGCSXRRRDUENW-RXMQYKEDSA-N 0 0 186.598 0.819 10 0 ACAERN [NH3+][C@@H](CC(=O)c1ccco1)C(=O)[O-] 15248510 169243889 /nfs/dbraw/zinc/24/38/89/169243889.db2.gz KJZYUHUJOOMESO-YFKPBYRVSA-N 0 0 183.163 0.264 10 0 ACAERN [NH3+][C@@H](CCc1cccc(O)c1)C(=O)[O-] 88463088 169244018 /nfs/dbraw/zinc/24/40/18/169244018.db2.gz GRRGGZXWVQKKKL-VIFPVBQESA-N 0 0 195.218 0.737 10 0 ACAERN N[C@@H](CCCO)C(F)(F)F 95760706 169244023 /nfs/dbraw/zinc/24/40/23/169244023.db2.gz ZRXQRNZGIFCBTJ-BYPYZUCNSA-N 0 0 157.135 0.649 10 0 ACAERN N[C@@H](CO)C(=O)OC1CCCCC1 48632112 169244136 /nfs/dbraw/zinc/24/41/36/169244136.db2.gz LKICOIXOPAGSLR-QMMMGPOBSA-N 0 0 187.239 0.182 10 0 ACAERN [NH3+][C@@H](CNc1ccccc1)C(=O)[O-] 5162457 169244189 /nfs/dbraw/zinc/24/41/89/169244189.db2.gz HLZOBKHLQBRIJP-QMMMGPOBSA-N 0 0 180.207 0.510 10 0 ACAERN N[C@@H](C[NH+]1CCCCCC1)C(=O)[O-] 43699915 169244250 /nfs/dbraw/zinc/24/42/50/169244250.db2.gz PYERJERQQZNAFO-QMMMGPOBSA-N 0 0 186.255 0.274 10 0 ACAERN [NH3+][C@@H](CCSCC(F)F)C(=O)[O-] 1628489 169244259 /nfs/dbraw/zinc/24/42/59/169244259.db2.gz RHCLIFWLQIABLA-BYPYZUCNSA-N 0 0 199.222 0.787 10 0 ACAERN [NH3+][C@@H](CCSCCF)C(=O)[O-] 1626364 169244290 /nfs/dbraw/zinc/24/42/90/169244290.db2.gz CSFLEMJGXABSEB-YFKPBYRVSA-N 0 0 181.232 0.491 10 0 ACAERN [NH3+][C@@H](CCSN=O)C(=O)[O-] 3793141 169244400 /nfs/dbraw/zinc/24/44/00/169244400.db2.gz QWPCKAAAWDCDCW-VKHMYHEASA-N 0 0 164.186 0.203 10 0 ACAERN [NH3+][C@@H](CCCCc1c[nH]cn1)C(=O)[O-] 40915227 169244419 /nfs/dbraw/zinc/24/44/19/169244419.db2.gz MKOSHMLLEVRLFO-QMMMGPOBSA-N 0 0 197.238 0.534 10 0 ACAERN N[C@@H](CCO)c1nc(C2CC2)no1 40710632 169244460 /nfs/dbraw/zinc/24/44/60/169244460.db2.gz LBLYNFKGPSMKAS-LURJTMIESA-N 0 0 183.211 0.329 10 0 ACAERN [NH3+][C@@H](CCSCF)C(=O)[O-] 39058626 169244601 /nfs/dbraw/zinc/24/46/01/169244601.db2.gz REVAVDAFEFRPLL-BYPYZUCNSA-N 0 0 167.205 0.449 10 0 ACAERN [NH3+][C@@H](CCSCCCF)C(=O)[O-] 66123267 169244632 /nfs/dbraw/zinc/24/46/32/169244632.db2.gz KAGGMRWAYDOFES-LURJTMIESA-N 0 0 195.259 0.881 10 0 ACAERN [NH3+][C@@H](CCSC(F)F)C(=O)[O-] 1617221 169244799 /nfs/dbraw/zinc/24/47/99/169244799.db2.gz YHBNXKYHZMAFED-VKHMYHEASA-N 0 0 185.195 0.744 10 0 in-vivo ACAERN [NH3+][C@@H](CCCn1ccnc1)C(=O)[O-] 34217472 169244901 /nfs/dbraw/zinc/24/49/01/169244901.db2.gz YOZILTCAMWIQSJ-ZETCQYMHSA-N 0 0 183.211 0.075 10 0 ACAERN [NH3+][C@@H](CCCc1c[nH]cn1)C(=O)[O-] 38671997 169244909 /nfs/dbraw/zinc/24/49/09/169244909.db2.gz NPEYEGLHWCRYHJ-ZETCQYMHSA-N 0 0 183.211 0.144 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(C(=O)[O-])cc1 72197433 169245351 /nfs/dbraw/zinc/24/53/51/169245351.db2.gz YAJRZOXNTFDYLP-QMMMGPOBSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(F)cc1C(=O)[O-] 72197859 169245366 /nfs/dbraw/zinc/24/53/66/169245366.db2.gz DCYSZTQOQRJYBC-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@@H](CO)c1cc(F)c([O-])c(F)c1 72197637 169245451 /nfs/dbraw/zinc/24/54/51/169245451.db2.gz HGQRPQLWEROWKX-ZETCQYMHSA-N 0 0 189.161 0.663 10 0 ACAERN [NH3+][C@@H](CO)c1cc(C(=O)[O-])ccc1F 72197861 169245456 /nfs/dbraw/zinc/24/54/56/169245456.db2.gz AYCASZHWFJYOQP-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN N[C@@H](CO)c1nc2cc(F)ccc2o1 82879026 169245511 /nfs/dbraw/zinc/24/55/11/169245511.db2.gz NZQCSQMPHPLHQG-LURJTMIESA-N 0 0 196.181 0.959 10 0 ACAERN N[C@@H](CO)c1nc2cccnc2s1 76136117 169245525 /nfs/dbraw/zinc/24/55/25/169245525.db2.gz YZCNUZPTZPOBJR-YFKPBYRVSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(O)c(C(=O)[O-])c1 72197794 169245578 /nfs/dbraw/zinc/24/55/78/169245578.db2.gz YIRDXJQGGGMIPK-ZETCQYMHSA-N 0 0 197.190 0.083 10 0 ACAERN [NH3+][C@@H](CO)c1cccc([S-])c1 72197329 169245594 /nfs/dbraw/zinc/24/55/94/169245594.db2.gz NIZSXPRMHXHQBP-QMMMGPOBSA-N 0 0 169.249 0.967 10 0 ACAERN [NH3+][C@@H](COCC(=O)[O-])c1ccccc1 41044486 169245622 /nfs/dbraw/zinc/24/56/22/169245622.db2.gz FTOABBBWNNKLOU-VIFPVBQESA-N 0 0 195.218 0.788 10 0 ACAERN [NH3+][C@@H](CO)c1ccccc1[S-] 72197325 169245624 /nfs/dbraw/zinc/24/56/24/169245624.db2.gz NDHJGLXZXALMGB-ZETCQYMHSA-N 0 0 169.249 0.967 10 0 ACAERN [NH3+][C@@H](CO)c1cccc(C(=O)[O-])c1F 72197863 169245675 /nfs/dbraw/zinc/24/56/75/169245675.db2.gz AXBRPEVEAGCLKD-ZETCQYMHSA-N 0 0 199.181 0.516 10 0 ACAERN N[C@@H](CO)c1nc2ccncc2s1 76136115 169245687 /nfs/dbraw/zinc/24/56/87/169245687.db2.gz JODYLEIVADZOCG-YFKPBYRVSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(C(=O)[O-])cc1F 72197857 169245803 /nfs/dbraw/zinc/24/58/03/169245803.db2.gz IPRDQSFUHAIPAY-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN N[C@@H](CO)c1nc(-c2ccco2)no1 54445014 169245825 /nfs/dbraw/zinc/24/58/25/169245825.db2.gz FNTNWARZYMMBMX-YFKPBYRVSA-N 0 0 195.178 0.322 10 0 ACAERN [NH3+][C@@H](CO)c1cc([O-])c(F)c(F)c1 72197648 169246002 /nfs/dbraw/zinc/24/60/02/169246002.db2.gz LAXYOOVQHURWEA-LURJTMIESA-N 0 0 189.161 0.663 10 0 ACAERN [NH3+][C@@H](COc1ccc(F)cc1)C(=O)[O-] 45517342 169246048 /nfs/dbraw/zinc/24/60/48/169246048.db2.gz WJHNRDRCQDYEEE-QMMMGPOBSA-N 0 0 199.181 0.616 10 0 ACAERN [NH3+][C@@H](CO)c1cc(F)c([O-])cc1F 72197635 169246134 /nfs/dbraw/zinc/24/61/34/169246134.db2.gz YFDBZBWOEMMCOM-ZETCQYMHSA-N 0 0 189.161 0.663 10 0 ACAERN [NH3+][C@@H](COC1CCCC1)C(=O)[O-] 45505388 169246338 /nfs/dbraw/zinc/24/63/38/169246338.db2.gz ITRKPZJUWDOJSK-ZETCQYMHSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+][C@@H](COc1ccccc1F)C(=O)[O-] 45514591 169246356 /nfs/dbraw/zinc/24/63/56/169246356.db2.gz LYKVTPRGFHONSJ-ZETCQYMHSA-N 0 0 199.181 0.616 10 0 ACAERN N[C@@H](CO)c1nc2cnccc2s1 76136119 169246386 /nfs/dbraw/zinc/24/63/86/169246386.db2.gz CZGSGCYZRUYWOI-YFKPBYRVSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+][C@@H](COc1cccc(F)c1)C(=O)[O-] 45518698 169246394 /nfs/dbraw/zinc/24/63/94/169246394.db2.gz HPFDCGIOGHIVSX-QMMMGPOBSA-N 0 0 199.181 0.616 10 0 ACAERN N[C@@H](CO)c1nc2ccccc2o1 20376030 169246417 /nfs/dbraw/zinc/24/64/17/169246417.db2.gz LDGOGFHHRYFRJF-LURJTMIESA-N 0 0 178.191 0.820 10 0 ACAERN [NH3+][C@@H](CO)c1cccc(F)c1C(=O)[O-] 72197851 169246501 /nfs/dbraw/zinc/24/65/01/169246501.db2.gz ADOPMSODVUNIFD-ZETCQYMHSA-N 0 0 199.181 0.516 10 0 ACAERN N[C@@H](CO)c1nc(C2CCCC2)no1 37756520 169246516 /nfs/dbraw/zinc/24/65/16/169246516.db2.gz WNQZXHVTOGTBBU-ZETCQYMHSA-N 0 0 197.238 0.719 10 0 ACAERN [NH3+][C@@H](CO)c1cc(F)ccc1C(=O)[O-] 72197855 169246566 /nfs/dbraw/zinc/24/65/66/169246566.db2.gz IZTCZBFQKFPCAB-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@@H](CO)c1ccccc1C(=O)[O-] 72197439 169246617 /nfs/dbraw/zinc/24/66/17/169246617.db2.gz CEZZQYLUAPUNQJ-QMMMGPOBSA-N 0 0 181.191 0.377 10 0 ACAERN N[C@@H](CO)c1nc2ncccc2o1 76136083 169246629 /nfs/dbraw/zinc/24/66/29/169246629.db2.gz GBROBJYTYXZBBP-YFKPBYRVSA-N 0 0 179.179 0.215 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(F)c(C(=O)[O-])c1 72197853 169246650 /nfs/dbraw/zinc/24/66/50/169246650.db2.gz NISNVQQXJHPVMY-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@@H](CO)c1ccc(C(=O)[O-])c(F)c1 72197849 169246679 /nfs/dbraw/zinc/24/66/79/169246679.db2.gz YHZYAJSWPBHBOL-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@@H](CO)c1cc(F)cc(C(=O)[O-])c1 72197865 169246730 /nfs/dbraw/zinc/24/67/30/169246730.db2.gz DQQQPYBHPMDHSK-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@@H](CO)c1ccc([S-])cc1 72197327 169246811 /nfs/dbraw/zinc/24/68/11/169246811.db2.gz VPXWOBSZGOUCTA-QMMMGPOBSA-N 0 0 169.249 0.967 10 0 ACAERN [NH3+][C@@H](CSCCF)C(=O)[O-] 5113815 169247056 /nfs/dbraw/zinc/24/70/56/169247056.db2.gz KYRATRJNCYQUDD-BYPYZUCNSA-N 0 0 167.205 0.101 10 0 ACAERN [NH3+][C@@H](Cc1cccnc1F)C(=O)[O-] 44286793 169247091 /nfs/dbraw/zinc/24/70/91/169247091.db2.gz FUIYXOOSTLSUNT-LURJTMIESA-N 0 0 184.170 0.175 10 0 ACAERN [NH3+][C@@H](Cc1ccns1)C(=O)[O-] 44291716 169247189 /nfs/dbraw/zinc/24/71/89/169247189.db2.gz UEJKLDVZWINHLZ-YFKPBYRVSA-N 0 0 172.209 0.098 10 0 ACAERN [NH3+][C@@H](Cc1cc(O)cc(O)c1)C(=O)[O-] 82116247 169247307 /nfs/dbraw/zinc/24/73/07/169247307.db2.gz AIPXVSTVIOUDIU-QMMMGPOBSA-N 0 0 197.190 0.052 10 0 ACAERN [NH3+][C@@H](Cc1cccc(F)c1O)C(=O)[O-] 34480689 169247387 /nfs/dbraw/zinc/24/73/87/169247387.db2.gz SXLIICLRRKYPSD-ZETCQYMHSA-N 0 0 199.181 0.486 10 0 ACAERN N[C@@H](O)C(Cl)(Cl)Cl 31350187 169247432 /nfs/dbraw/zinc/24/74/32/169247432.db2.gz UOUOCWPRMBRIEM-SFOWXEAESA-N 0 0 164.419 0.634 10 0 ACAERN [NH3+][C@@H](CS/C=C/Cl)C(=O)[O-] 5131714 169247436 /nfs/dbraw/zinc/24/74/36/169247436.db2.gz IPUYWODMJIEJQU-QPHDTYRISA-N 0 0 181.644 0.842 10 0 ACAERN [NH3+][C@@H](C[C@@H]1CC1(F)F)C(=O)[O-] 95774538 169247464 /nfs/dbraw/zinc/24/74/64/169247464.db2.gz KOSMXIBFFUXDRQ-DMTCNVIQSA-N 0 0 165.139 0.444 10 0 ACAERN N[C@@H](Cc1ncc[nH]1)C(F)(F)F 34977329 169247484 /nfs/dbraw/zinc/24/74/84/169247484.db2.gz YYAYVCJHYDERAS-BYPYZUCNSA-N 0 0 179.145 0.842 10 0 ACAERN [NH3+][C@@H](C[C@@H]1CC1=C1CC1)C(=O)[O-] 39058611 169247717 /nfs/dbraw/zinc/24/77/17/169247717.db2.gz FKNIYHMCJSWFHG-XPUUQOCRSA-N 0 0 167.208 0.899 10 0 ACAERN [NH3+][C@@H](Cc1ccsn1)C(=O)[O-] 82400174 169247733 /nfs/dbraw/zinc/24/77/33/169247733.db2.gz ZMTRUPQMYHPESG-YFKPBYRVSA-N 0 0 172.209 0.098 10 0 ACAERN [NH3+][C@@H](CSC/C=C/Cl)C(=O)[O-] 5112527 169247736 /nfs/dbraw/zinc/24/77/36/169247736.db2.gz RUBNRLJEHIJVHG-WYPBCBNTSA-N 0 0 195.671 0.884 10 0 ACAERN [NH3+][C@@H](C[C@H]1CC1=C1CC1)C(=O)[O-] 39058610 169247831 /nfs/dbraw/zinc/24/78/31/169247831.db2.gz FKNIYHMCJSWFHG-SVRRBLITSA-N 0 0 167.208 0.899 10 0 ACAERN [NH3+][C@@H](C[C@H]1C[C@@H]1C(F)(F)F)C(=O)[O-] 47845050 169247922 /nfs/dbraw/zinc/24/79/22/169247922.db2.gz JCKLKUADZZXOEH-WISUUJSJSA-N 0 0 197.156 0.987 10 0 ACAERN [NH3+][C@@H](C[C@H]1C[C@H]1C(F)(F)F)C(=O)[O-] 47845047 169247953 /nfs/dbraw/zinc/24/79/53/169247953.db2.gz JCKLKUADZZXOEH-WDCZJNDASA-N 0 0 197.156 0.987 10 0 ACAERN N[C@@H](Cc1c[nH]cn1)c1nnco1 83340374 169247958 /nfs/dbraw/zinc/24/79/58/169247958.db2.gz XQWCQEVNEHQWEC-LURJTMIESA-N 0 0 179.183 0.035 10 0 ACAERN [NH3+][C@@H](C[C@@H]1C[C@H]1C(F)(F)F)C(=O)[O-] 47845048 169247966 /nfs/dbraw/zinc/24/79/66/169247966.db2.gz JCKLKUADZZXOEH-LMVFSUKVSA-N 0 0 197.156 0.987 10 0 ACAERN [NH3+][C@@H](C[C@H]1CC1(F)F)C(=O)[O-] 95774536 169247967 /nfs/dbraw/zinc/24/79/67/169247967.db2.gz KOSMXIBFFUXDRQ-IMJSIDKUSA-N 0 0 165.139 0.444 10 0 ACAERN [NH3+][C@@H](Cc1ccccc1)[P@@H](=O)[O-] 29313822 169247986 /nfs/dbraw/zinc/24/79/86/169247986.db2.gz APQRSTHZZSRXIS-MRVPVSSYSA-N 0 0 185.163 0.981 10 0 in-vivo ACAERN [NH3+][C@@H](CS/C=C\Cl)C(=O)[O-] 83325311 169248007 /nfs/dbraw/zinc/24/80/07/169248007.db2.gz IPUYWODMJIEJQU-XDSMRRFISA-N 0 0 181.644 0.842 10 0 ACAERN [NH3+][C@@H](Cc1ccc(F)cc1O)C(=O)[O-] 82911698 169248043 /nfs/dbraw/zinc/24/80/43/169248043.db2.gz YGVCTROPJHABRS-ZETCQYMHSA-N 0 0 199.181 0.486 10 0 ACAERN [NH3+][C@@H](Cc1cnc(Cl)[nH]1)C(=O)[O-] 5116836 169248118 /nfs/dbraw/zinc/24/81/18/169248118.db2.gz RJHXBCPMXIGGCP-BYPYZUCNSA-N 0 0 189.602 0.018 10 0 ACAERN [NH3+][C@@H](CSc1cccnc1)C(=O)[O-] 199459681 169248141 /nfs/dbraw/zinc/24/81/41/169248141.db2.gz LYYOCUYFGYQNRR-ZETCQYMHSA-N 0 0 198.247 0.586 10 0 ACAERN N[C@@H](Cc1c[nH]cn1)c1ncno1 40454025 169248178 /nfs/dbraw/zinc/24/81/78/169248178.db2.gz PEYWVYHSQTXDPK-LURJTMIESA-N 0 0 179.183 0.035 10 0 ACAERN [NH3+][C@@H](Cc1ccc(Cl)o1)C(=O)[O-] 44284868 169248339 /nfs/dbraw/zinc/24/83/39/169248339.db2.gz LVRFSUGJGIPQKI-YFKPBYRVSA-N 0 0 189.598 0.887 10 0 ACAERN [NH3+][C@@H](Cc1ncccc1F)C(=O)[O-] 76161000 169248377 /nfs/dbraw/zinc/24/83/77/169248377.db2.gz NKPHSFPWSMDVDY-LURJTMIESA-N 0 0 184.170 0.175 10 0 ACAERN [NH3+][C@@H](Cc1cc(O)ccc1F)C(=O)[O-] 6092091 169248413 /nfs/dbraw/zinc/24/84/13/169248413.db2.gz YTYMWTLCTJSNDC-QMMMGPOBSA-N 0 0 199.181 0.486 10 0 ACAERN [NH3+][C@@H](C[C@@H]1C[C@@H]1C(F)(F)F)C(=O)[O-] 47845051 169248417 /nfs/dbraw/zinc/24/84/17/169248417.db2.gz JCKLKUADZZXOEH-YUPRTTJUSA-N 0 0 197.156 0.987 10 0 ACAERN [NH3+][C@@H](CSc1ccccn1)C(=O)[O-] 34017051 169248559 /nfs/dbraw/zinc/24/85/59/169248559.db2.gz YDRASGSLDAABDG-LURJTMIESA-N 0 0 198.247 0.586 10 0 ACAERN [NH3+][C@@H](Cc1[nH]cnc1Cl)C(=O)[O-] 32137346 169248593 /nfs/dbraw/zinc/24/85/93/169248593.db2.gz FXOGWGNGFZLIBF-VKHMYHEASA-N 0 0 189.602 0.018 10 0 ACAERN N[C@@H](c1cccnc1)c1cnccn1 37761879 169248741 /nfs/dbraw/zinc/24/87/41/169248741.db2.gz NTAFWPGXBLWABU-JTQLQIEISA-N 0 0 186.218 0.920 10 0 ACAERN [NH3+][C@@H](c1ccccc1)c1nc(=O)o[n-]1 95532829 169248833 /nfs/dbraw/zinc/24/88/33/169248833.db2.gz XICPWMLGZMGNMO-ZETCQYMHSA-N 0 0 191.190 0.823 10 0 ACAERN N[C@@H](c1cccnc1)c1ncon1 36762145 169249035 /nfs/dbraw/zinc/24/90/35/169249035.db2.gz XZNBKPCYUJSVLV-ZETCQYMHSA-N 0 0 176.179 0.513 10 0 ACAERN [NH3+][C@@H](c1ccccc1F)[C@@H](O)C(=O)[O-] 106876456 169249088 /nfs/dbraw/zinc/24/90/88/169249088.db2.gz UVPUCKXUPWNMOE-JGVFFNPUSA-N 0 0 199.181 0.271 10 0 ACAERN N[C@@H](c1cccc(O)c1)c1nnco1 83341618 169249116 /nfs/dbraw/zinc/24/91/16/169249116.db2.gz HUALUTPJZXWFFO-QMMMGPOBSA-N 0 0 191.190 0.823 10 0 ACAERN N[C@@H]1C(=O)N[C@H]1c1ccccc1 82404866 169249147 /nfs/dbraw/zinc/24/91/47/169249147.db2.gz IBKRTBANUKZHRD-YUMQZZPRSA-N 0 0 162.192 0.185 10 0 ACAERN N[C@@H](c1ccncc1)c1ncccn1 75871489 169249187 /nfs/dbraw/zinc/24/91/87/169249187.db2.gz NSIBSJQYYJBHQV-VIFPVBQESA-N 0 0 186.218 0.920 10 0 ACAERN N[C@@H](c1ccncc1)c1ncc[nH]1 75871548 169249255 /nfs/dbraw/zinc/24/92/55/169249255.db2.gz AEAKRSLKFPFLQD-QMMMGPOBSA-N 0 0 174.207 0.853 10 0 ACAERN N[C@@H]1C(=O)N[C@@H]1c1ccccc1 82404865 169249265 /nfs/dbraw/zinc/24/92/65/169249265.db2.gz IBKRTBANUKZHRD-JGVFFNPUSA-N 0 0 162.192 0.185 10 0 ACAERN N[C@@H](c1ccccc1)c1nccnn1 82529949 169249272 /nfs/dbraw/zinc/24/92/72/169249272.db2.gz ZUCRJIVSOCCVMF-VIFPVBQESA-N 0 0 186.218 0.920 10 0 ACAERN N[C@@H](c1ccccc1)c1ncncn1 82529951 169249318 /nfs/dbraw/zinc/24/93/18/169249318.db2.gz JLHCFJNNBUYSOD-VIFPVBQESA-N 0 0 186.218 0.920 10 0 ACAERN N[C@@H](c1cncnc1)c1ccccn1 52886992 169249332 /nfs/dbraw/zinc/24/93/32/169249332.db2.gz STFUFJZZZCXOAX-JTQLQIEISA-N 0 0 186.218 0.920 10 0 ACAERN [NH3+][C@@H](c1n[nH]c(=O)[n-]1)C1CCCCC1 42040275 169249355 /nfs/dbraw/zinc/24/93/55/169249355.db2.gz OULZQETYAWAKEP-SSDOTTSWSA-N 0 0 196.254 0.678 10 0 ACAERN N[C@@H](c1cnccn1)c1nccs1 19931069 169249440 /nfs/dbraw/zinc/24/94/40/169249440.db2.gz XLECKKHIOJCYRT-ZETCQYMHSA-N 0 0 192.247 0.981 10 0 ACAERN [NH3+][C@@H](c1nnn[n-]1)C1CCCC1 50273038 169249521 /nfs/dbraw/zinc/24/95/21/169249521.db2.gz SCVAIANRJOOKFS-ZCFIWIBFSA-N 0 0 167.216 0.390 10 0 ACAERN N[C@@H](c1ccncc1)c1nc[nH]n1 75871622 169249540 /nfs/dbraw/zinc/24/95/40/169249540.db2.gz QYNSZKIDWZUTNZ-ZETCQYMHSA-N 0 0 175.195 0.248 10 0 ACAERN N[C@@H](c1cncnc1)c1cnccn1 52887044 169249716 /nfs/dbraw/zinc/24/97/16/169249716.db2.gz CAPCYEBTZSJPRV-VIFPVBQESA-N 0 0 187.206 0.315 10 0 ACAERN N[C@@H](c1ccc(O)cc1)c1nnco1 83341616 169249722 /nfs/dbraw/zinc/24/97/22/169249722.db2.gz DADWKIGCVIASNZ-QMMMGPOBSA-N 0 0 191.190 0.823 10 0 ACAERN N[C@@H]1C(=O)Cc2ccccc21 38880390 169249801 /nfs/dbraw/zinc/24/98/01/169249801.db2.gz HCRDTOBZDXBRAC-VIFPVBQESA-N 0 0 147.177 0.812 10 0 ACAERN N[C@@H](c1cncnc1)c1ncccn1 52887046 169249828 /nfs/dbraw/zinc/24/98/28/169249828.db2.gz FBBMQGVQCAZLJF-QMMMGPOBSA-N 0 0 187.206 0.315 10 0 ACAERN N[C@@H](c1ncno1)C1CC1 54503072 169249832 /nfs/dbraw/zinc/24/98/32/169249832.db2.gz LECLIHSUYDQUJT-RXMQYKEDSA-N 0 0 139.158 0.479 10 0 ACAERN N[C@@H](c1nc[nH]n1)c1ccccc1F 75872520 169250001 /nfs/dbraw/zinc/25/00/01/169250001.db2.gz OHMXUNKKBUEXIQ-MRVPVSSYSA-N 0 0 192.197 0.992 10 0 ACAERN [NH3+][C@@H](c1ccc(F)cc1)[C@@H](O)C(=O)[O-] 106876462 169250009 /nfs/dbraw/zinc/25/00/09/169250009.db2.gz MGNTZYNDHDKPQD-JGVFFNPUSA-N 0 0 199.181 0.271 10 0 ACAERN [NH3+][C@@H](c1cccc(F)c1)[C@@H](O)C(=O)[O-] 106876467 169250057 /nfs/dbraw/zinc/25/00/57/169250057.db2.gz XVPSWGNJNOSORO-JGVFFNPUSA-N 0 0 199.181 0.271 10 0 ACAERN N[C@@H](C(=O)[O-])[C@@H]([NH3+])c1ccccc1 39215634 169250076 /nfs/dbraw/zinc/25/00/76/169250076.db2.gz KEZIFMLOEVUNTE-JGVFFNPUSA-N 0 0 180.207 0.098 10 0 ACAERN N[C@@H]1C=NN(c2ccccc2)C1=O 147073058 169250196 /nfs/dbraw/zinc/25/01/96/169250196.db2.gz UIHHTFWECCZVRB-MRVPVSSYSA-N 0 0 175.191 0.346 10 0 ACAERN N[C@@H]1C(=O)OCc2ccccc21 39136006 169250506 /nfs/dbraw/zinc/25/05/06/169250506.db2.gz XHSFTZNAJVWPTF-QMMMGPOBSA-N 0 0 163.176 0.743 10 0 ACAERN [NH3+][C@@H]1CC=C(C(=O)[O-])CC1 39083107 169250539 /nfs/dbraw/zinc/25/05/39/169250539.db2.gz KZUBJABFPQJQGO-ZCFIWIBFSA-N 0 0 141.170 0.509 10 0 ACAERN [NH3+][C@@H]1C=CSC[C@H]1C(=O)[O-] 39066834 169250541 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40546772 169258885 /nfs/dbraw/zinc/25/88/85/169258885.db2.gz CWWCPCCBVNVNEE-VXNVDRBHSA-N 0 0 193.202 0.922 10 0 ACAERN N[C@@H]1Cc2ccc(F)cc2C1=O 57935525 169259424 /nfs/dbraw/zinc/25/94/24/169259424.db2.gz IQINOXYHUJGQCO-MRVPVSSYSA-N 0 0 165.167 0.892 10 0 ACAERN N[C@@H]1OC=C([N+](=O)[O-])S1 63772264 169259476 /nfs/dbraw/zinc/25/94/76/169259476.db2.gz OVXZRYLYTVBQIZ-GSVOUGTGSA-N 0 0 148.143 0.068 10 0 ACAERN N[C@@H]1Cc2c(F)cccc2C1=O 57935535 169259604 /nfs/dbraw/zinc/25/96/04/169259604.db2.gz LEEACXAGUVOVBL-MRVPVSSYSA-N 0 0 165.167 0.892 10 0 ACAERN N[C@@H]1N=CNc2ccnnc21 39053475 169259664 /nfs/dbraw/zinc/25/96/64/169259664.db2.gz PHBYSEHTQGVCHC-PHDIDXHHSA-N 0 0 149.157 0.102 10 0 ACAERN N[C@@H]1N=C(c2ccccc2)SN1 91363829 169259669 /nfs/dbraw/zinc/25/96/69/169259669.db2.gz IMEQOSFRIIHIRK-MRVPVSSYSA-N 0 0 179.248 0.927 10 0 ACAERN N[C@@H]1NC=CS1 100065935 169259995 /nfs/dbraw/zinc/25/99/95/169259995.db2.gz JHXOAXMCYMGJLQ-GSVOUGTGSA-N 0 0 102.162 0.036 10 0 ACAERN N[C@@H]1N=CNc2ccnnc21 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0 ACAERN [NH3+][C@H](C(=O)[O-])c1cnsc1 33506238 169264100 /nfs/dbraw/zinc/26/41/00/169264100.db2.gz JWVOSCWQPDNXGF-BYPYZUCNSA-N 0 0 158.182 0.228 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1n[nH]c2ccccc12 82889068 169264133 /nfs/dbraw/zinc/26/41/33/169264133.db2.gz DPTVOWVZTIITQH-ZETCQYMHSA-N 0 0 191.190 0.647 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cncs1 82405741 169264152 /nfs/dbraw/zinc/26/41/52/169264152.db2.gz LWBXQSAFQSNPLV-BYPYZUCNSA-N 0 0 158.182 0.228 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1cocn1 82844958 169264183 /nfs/dbraw/zinc/26/41/83/169264183.db2.gz BTKYIINIKFHKJM-SCSAIBSYSA-N 0 0 156.141 0.149 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])CC(F)(F)F 17408789 169264240 /nfs/dbraw/zinc/26/42/40/169264240.db2.gz SXFPMOPIZZBIRI-GSVOUGTGSA-N 0 0 171.118 0.741 10 0 ACAERN [NH3+][C@H](CC(=O)c1ccccn1)C(=O)[O-] 28372259 169264299 /nfs/dbraw/zinc/26/42/99/169264299.db2.gz ALTOBYMPJUUAHE-ZCFIWIBFSA-N 0 0 194.190 0.066 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cccc2c1OCC2 82891944 169264310 /nfs/dbraw/zinc/26/43/10/169264310.db2.gz XUHBIZKLVDTICO-QMMMGPOBSA-N 0 0 193.202 0.706 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ncccc1Cl 83276777 169264330 /nfs/dbraw/zinc/26/43/30/169264330.db2.gz OAGCSXRRRDUENW-YFKPBYRVSA-N 0 0 186.598 0.819 10 0 ACAERN [NH3+][C@H](CCSCCF)C(=O)[O-] 5501892 169264752 /nfs/dbraw/zinc/26/47/52/169264752.db2.gz CSFLEMJGXABSEB-RXMQYKEDSA-N 0 0 181.232 0.491 10 0 ACAERN [NH3+][C@H](CCC(=O)[O-])C(=O)c1cc[nH]c1 16698305 169265109 /nfs/dbraw/zinc/26/51/09/169265109.db2.gz BASVVXQGNFQDDP-SSDOTTSWSA-N 0 0 196.206 0.390 10 0 ACAERN [NH3+][C@H](CCc1cccc(O)c1)C(=O)[O-] 88463092 169265188 /nfs/dbraw/zinc/26/51/88/169265188.db2.gz GRRGGZXWVQKKKL-SECBINFHSA-N 0 0 195.218 0.737 10 0 ACAERN N[C@H](CCCO)C(F)(F)F 95777984 169265291 /nfs/dbraw/zinc/26/52/91/169265291.db2.gz ZRXQRNZGIFCBTJ-SCSAIBSYSA-N 0 0 157.135 0.649 10 0 ACAERN [NH3+][C@H](CCSC(F)F)C(=O)[O-] 5501874 169265314 /nfs/dbraw/zinc/26/53/14/169265314.db2.gz YHBNXKYHZMAFED-GSVOUGTGSA-N 0 0 185.195 0.744 10 0 ACAERN [NH3+][C@H](CCCn1ccnc1)C(=O)[O-] 49328266 169265339 /nfs/dbraw/zinc/26/53/39/169265339.db2.gz YOZILTCAMWIQSJ-SSDOTTSWSA-N 0 0 183.211 0.075 10 0 ACAERN [NH3+][C@H](CCSCCCF)C(=O)[O-] 66123269 169265429 /nfs/dbraw/zinc/26/54/29/169265429.db2.gz KAGGMRWAYDOFES-ZCFIWIBFSA-N 0 0 195.259 0.881 10 0 ACAERN [NH3+][C@H](CC=C1CC1)C(=O)[O-] 34628004 169265481 /nfs/dbraw/zinc/26/54/81/169265481.db2.gz JPXFCAZKUIUFTR-ZCFIWIBFSA-N 0 0 141.170 0.509 10 0 ACAERN N[C@H](CCO)c1nc(C2CC2)no1 40710630 169265591 /nfs/dbraw/zinc/26/55/91/169265591.db2.gz LBLYNFKGPSMKAS-ZCFIWIBFSA-N 0 0 183.211 0.329 10 0 ACAERN [NH3+][C@H](CCSCF)C(=O)[O-] 195940493 169265675 /nfs/dbraw/zinc/26/56/75/169265675.db2.gz REVAVDAFEFRPLL-SCSAIBSYSA-N 0 0 167.205 0.449 10 0 ACAERN [NH3+][C@H](CC1CCSCC1)C(=O)[O-] 39956952 169265682 /nfs/dbraw/zinc/26/56/82/169265682.db2.gz LSXRSOYEGNHAGL-SSDOTTSWSA-N 0 0 189.280 0.932 10 0 ACAERN N[C@H](C[NH+]1CCCCCC1)C(=O)[O-] 43699916 169265713 /nfs/dbraw/zinc/26/57/13/169265713.db2.gz PYERJERQQZNAFO-MRVPVSSYSA-N 0 0 186.255 0.274 10 0 ACAERN [NH3+][C@H](CCSCC(F)F)C(=O)[O-] 5501882 169265784 /nfs/dbraw/zinc/26/57/84/169265784.db2.gz RHCLIFWLQIABLA-SCSAIBSYSA-N 0 0 199.222 0.787 10 0 ACAERN N[C@H](CO)C(=O)OC1CCCCC1 48632111 169265793 /nfs/dbraw/zinc/26/57/93/169265793.db2.gz LKICOIXOPAGSLR-MRVPVSSYSA-N 0 0 187.239 0.182 10 0 ACAERN [NH3+][C@H](CNc1ccccc1)C(=O)[O-] 98091743 169265858 /nfs/dbraw/zinc/26/58/58/169265858.db2.gz HLZOBKHLQBRIJP-MRVPVSSYSA-N 0 0 180.207 0.510 10 0 ACAERN [NH3+][C@H](CO)c1cc(F)ccc1C(=O)[O-] 72197854 169266102 /nfs/dbraw/zinc/26/61/02/169266102.db2.gz IZTCZBFQKFPCAB-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@H](CO)c1ccccc1C(=O)[O-] 72197438 169266130 /nfs/dbraw/zinc/26/61/30/169266130.db2.gz CEZZQYLUAPUNQJ-MRVPVSSYSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+][C@H](CO)c1ccccc1[S-] 72197324 169266210 /nfs/dbraw/zinc/26/62/10/169266210.db2.gz NDHJGLXZXALMGB-SSDOTTSWSA-N 0 0 169.249 0.967 10 0 ACAERN N[C@H](CO)c1nc2ncccc2o1 76136082 169266264 /nfs/dbraw/zinc/26/62/64/169266264.db2.gz GBROBJYTYXZBBP-RXMQYKEDSA-N 0 0 179.179 0.215 10 0 ACAERN [NH3+][C@H](CO)c1ccc([S-])cc1 72197326 169266293 /nfs/dbraw/zinc/26/62/93/169266293.db2.gz VPXWOBSZGOUCTA-MRVPVSSYSA-N 0 0 169.249 0.967 10 0 ACAERN [NH3+][C@H](CO)c1cccc(C(=O)[O-])c1F 72197862 169266327 /nfs/dbraw/zinc/26/63/27/169266327.db2.gz AXBRPEVEAGCLKD-SSDOTTSWSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@H](CO)c1ccc(C(=O)[O-])cc1F 72197856 169266382 /nfs/dbraw/zinc/26/63/82/169266382.db2.gz IPRDQSFUHAIPAY-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@H](CO)c1ccc(F)cc1C(=O)[O-] 72197858 169266406 /nfs/dbraw/zinc/26/64/06/169266406.db2.gz DCYSZTQOQRJYBC-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@H](CO)c1cc(F)c([O-])c(F)c1 72197636 169266474 /nfs/dbraw/zinc/26/64/74/169266474.db2.gz HGQRPQLWEROWKX-SSDOTTSWSA-N 0 0 189.161 0.663 10 0 ACAERN [NH3+][C@H](CO)c1ccc(C(=O)[O-])c(F)c1 72197848 169266729 /nfs/dbraw/zinc/26/67/29/169266729.db2.gz YHZYAJSWPBHBOL-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@H](CO)c1cc(C(=O)[O-])ccc1F 72197860 169266733 /nfs/dbraw/zinc/26/67/33/169266733.db2.gz AYCASZHWFJYOQP-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN [NH3+][C@H](CO)c1cccc(F)c1C(=O)[O-] 72197850 169266747 /nfs/dbraw/zinc/26/67/47/169266747.db2.gz ADOPMSODVUNIFD-SSDOTTSWSA-N 0 0 199.181 0.516 10 0 ACAERN N[C@H](CO)c1nc2cc(F)ccc2o1 82879024 169266772 /nfs/dbraw/zinc/26/67/72/169266772.db2.gz NZQCSQMPHPLHQG-ZCFIWIBFSA-N 0 0 196.181 0.959 10 0 ACAERN [NH3+][C@H](CO)c1cccc([S-])c1 72197328 169266797 /nfs/dbraw/zinc/26/67/97/169266797.db2.gz NIZSXPRMHXHQBP-MRVPVSSYSA-N 0 0 169.249 0.967 10 0 ACAERN N[C@H](CO)c1nc(-c2ccco2)no1 54445010 169266826 /nfs/dbraw/zinc/26/68/26/169266826.db2.gz FNTNWARZYMMBMX-RXMQYKEDSA-N 0 0 195.178 0.322 10 0 ACAERN [NH3+][C@H](CO)c1ccc(O)c(C(=O)[O-])c1 72197793 169266866 /nfs/dbraw/zinc/26/68/66/169266866.db2.gz YIRDXJQGGGMIPK-SSDOTTSWSA-N 0 0 197.190 0.083 10 0 ACAERN [NH3+][C@H](CO)c1cc([O-])c(F)c(F)c1 72197647 169266979 /nfs/dbraw/zinc/26/69/79/169266979.db2.gz LAXYOOVQHURWEA-ZCFIWIBFSA-N 0 0 189.161 0.663 10 0 ACAERN N[C@H](CO)c1nc2cccnc2s1 76136116 169267003 /nfs/dbraw/zinc/26/70/03/169267003.db2.gz YZCNUZPTZPOBJR-RXMQYKEDSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+][C@H](CO)c1cc(F)c([O-])cc1F 72197634 169267118 /nfs/dbraw/zinc/26/71/18/169267118.db2.gz YFDBZBWOEMMCOM-SSDOTTSWSA-N 0 0 189.161 0.663 10 0 ACAERN [NH3+][C@H](CO)c1ccc(C(=O)[O-])cc1 72197432 169267125 /nfs/dbraw/zinc/26/71/25/169267125.db2.gz YAJRZOXNTFDYLP-MRVPVSSYSA-N 0 0 181.191 0.377 10 0 ACAERN [NH3+][C@H](CO)c1cc(F)cc(C(=O)[O-])c1 72197864 169267179 /nfs/dbraw/zinc/26/71/79/169267179.db2.gz DQQQPYBHPMDHSK-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN N[C@H](CO)c1nc(C2CCCC2)no1 37756519 169267210 /nfs/dbraw/zinc/26/72/10/169267210.db2.gz WNQZXHVTOGTBBU-SSDOTTSWSA-N 0 0 197.238 0.719 10 0 ACAERN [NH3+][C@H](CO)c1ccc(F)c(C(=O)[O-])c1 72197852 169267252 /nfs/dbraw/zinc/26/72/52/169267252.db2.gz NISNVQQXJHPVMY-MRVPVSSYSA-N 0 0 199.181 0.516 10 0 ACAERN N[C@H](CO)c1nc2ccccc2o1 20376034 169267294 /nfs/dbraw/zinc/26/72/94/169267294.db2.gz LDGOGFHHRYFRJF-ZCFIWIBFSA-N 0 0 178.191 0.820 10 0 ACAERN N[C@H](CO)c1nc2cnccc2s1 76136118 169267303 /nfs/dbraw/zinc/26/73/03/169267303.db2.gz CZGSGCYZRUYWOI-RXMQYKEDSA-N 0 0 195.247 0.683 10 0 ACAERN N[C@H](CO)c1nc2ccncc2s1 76136114 169267381 /nfs/dbraw/zinc/26/73/81/169267381.db2.gz JODYLEIVADZOCG-RXMQYKEDSA-N 0 0 195.247 0.683 10 0 ACAERN [NH3+][C@H](Cc1ccccc1)[P@@H](=O)[O-] 29313830 169267530 /nfs/dbraw/zinc/26/75/30/169267530.db2.gz APQRSTHZZSRXIS-QMMMGPOBSA-N 0 0 185.163 0.981 10 0 in-vivo ACAERN [NH3+][C@H](Cc1cc(O)cc(O)c1)C(=O)[O-] 82116249 169267552 /nfs/dbraw/zinc/26/75/52/169267552.db2.gz AIPXVSTVIOUDIU-MRVPVSSYSA-N 0 0 197.190 0.052 10 0 ACAERN [NH3+][C@H](COc1ccccc1F)C(=O)[O-] 45514593 169267659 /nfs/dbraw/zinc/26/76/59/169267659.db2.gz LYKVTPRGFHONSJ-SSDOTTSWSA-N 0 0 199.181 0.616 10 0 ACAERN N[C@H](CO)c1nnc(C2CCC2)o1 83340794 169267685 /nfs/dbraw/zinc/26/76/85/169267685.db2.gz VOGFGKQWAYRHKW-ZCFIWIBFSA-N 0 0 183.211 0.329 10 0 ACAERN [NH3+][C@H](Cc1ccc(Cl)o1)C(=O)[O-] 44284871 169267703 /nfs/dbraw/zinc/26/77/03/169267703.db2.gz LVRFSUGJGIPQKI-RXMQYKEDSA-N 0 0 189.598 0.887 10 0 ACAERN N[C@H](CO)c1nnc(-c2ccco2)o1 83342199 169267718 /nfs/dbraw/zinc/26/77/18/169267718.db2.gz BELORMAONLNXLJ-RXMQYKEDSA-N 0 0 195.178 0.322 10 0 ACAERN [NH3+][C@H](COC1CCCCC1)C(=O)[O-] 45505137 169267744 /nfs/dbraw/zinc/26/77/44/169267744.db2.gz VCCHBJSBZQMJEF-MRVPVSSYSA-N 0 0 187.239 0.748 10 0 ACAERN N[C@H](CO)c1nnc(C2CCCC2)o1 83342701 169267757 /nfs/dbraw/zinc/26/77/57/169267757.db2.gz TYOUDEUVUOBHSB-SSDOTTSWSA-N 0 0 197.238 0.719 10 0 ACAERN N[C@H](CO)c1nnc(C2CC=CC2)o1 83342245 169267808 /nfs/dbraw/zinc/26/78/08/169267808.db2.gz GAOKWAAAFIXBCX-SSDOTTSWSA-N 0 0 195.222 0.495 10 0 ACAERN [NH3+][C@H](Cc1ccns1)C(=O)[O-] 44291720 169267874 /nfs/dbraw/zinc/26/78/74/169267874.db2.gz UEJKLDVZWINHLZ-RXMQYKEDSA-N 0 0 172.209 0.098 10 0 ACAERN [NH3+][C@H](C[C@H]1CC1(F)F)C(=O)[O-] 95774539 169267894 /nfs/dbraw/zinc/26/78/94/169267894.db2.gz KOSMXIBFFUXDRQ-IUYQGCFVSA-N 0 0 165.139 0.444 10 0 ACAERN [NH3+][C@H](Cc1ccc(F)nc1)C(=O)[O-] 39120762 169267898 /nfs/dbraw/zinc/26/78/98/169267898.db2.gz PSPBMVIGHPBZQZ-ZCFIWIBFSA-N 0 0 184.170 0.175 10 0 ACAERN [NH3+][C@H](Cc1cccc(F)c1O)C(=O)[O-] 34480691 169267989 /nfs/dbraw/zinc/26/79/89/169267989.db2.gz SXLIICLRRKYPSD-SSDOTTSWSA-N 0 0 199.181 0.486 10 0 ACAERN [NH3+][C@H](Cc1[nH]cnc1Cl)C(=O)[O-] 32137347 169268010 /nfs/dbraw/zinc/26/80/10/169268010.db2.gz FXOGWGNGFZLIBF-GSVOUGTGSA-N 0 0 189.602 0.018 10 0 ACAERN [NH3+][C@H](COc1ccc(F)cc1)C(=O)[O-] 45517344 169268108 /nfs/dbraw/zinc/26/81/08/169268108.db2.gz WJHNRDRCQDYEEE-MRVPVSSYSA-N 0 0 199.181 0.616 10 0 ACAERN [NH3+][C@H](C[C@@H]1CC1(F)F)C(=O)[O-] 95774541 169268131 /nfs/dbraw/zinc/26/81/31/169268131.db2.gz KOSMXIBFFUXDRQ-QWWZWVQMSA-N 0 0 165.139 0.444 10 0 ACAERN [NH3+][C@H](COCC(=O)[O-])c1ccccc1 41044485 169268316 /nfs/dbraw/zinc/26/83/16/169268316.db2.gz FTOABBBWNNKLOU-SECBINFHSA-N 0 0 195.218 0.788 10 0 ACAERN [NH3+][C@H](CSC/C=C/Cl)C(=O)[O-] 19503036 169268341 /nfs/dbraw/zinc/26/83/41/169268341.db2.gz RUBNRLJEHIJVHG-INIHDHCDSA-N 0 0 195.671 0.884 10 0 ACAERN [NH3+][C@H](CSc1ccccn1)C(=O)[O-] 34017052 169268388 /nfs/dbraw/zinc/26/83/88/169268388.db2.gz YDRASGSLDAABDG-ZCFIWIBFSA-N 0 0 198.247 0.586 10 0 ACAERN N[C@H](CO)c1nnc(-c2ccc[nH]2)o1 83342069 169268437 /nfs/dbraw/zinc/26/84/37/169268437.db2.gz DMPKMLPHBIQOED-RXMQYKEDSA-N 0 0 194.194 0.057 10 0 ACAERN [NH3+][C@H](C[C@H]1CC1=C1CC1)C(=O)[O-] 39058612 169268498 /nfs/dbraw/zinc/26/84/98/169268498.db2.gz FKNIYHMCJSWFHG-HTRCEHHLSA-N 0 0 167.208 0.899 10 0 ACAERN [NH3+][C@H](COC1CCCC1)C(=O)[O-] 45505389 169268523 /nfs/dbraw/zinc/26/85/23/169268523.db2.gz ITRKPZJUWDOJSK-SSDOTTSWSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+][C@H](Cc1ccc(F)cc1O)C(=O)[O-] 82911699 169268543 /nfs/dbraw/zinc/26/85/43/169268543.db2.gz YGVCTROPJHABRS-SSDOTTSWSA-N 0 0 199.181 0.486 10 0 ACAERN [NH3+][C@H](Cc1cccnc1F)C(=O)[O-] 44286797 169268564 /nfs/dbraw/zinc/26/85/64/169268564.db2.gz FUIYXOOSTLSUNT-ZCFIWIBFSA-N 0 0 184.170 0.175 10 0 ACAERN N[C@H](Cc1c[nH]cn1)c1ncno1 40454026 169268573 /nfs/dbraw/zinc/26/85/73/169268573.db2.gz PEYWVYHSQTXDPK-ZCFIWIBFSA-N 0 0 179.183 0.035 10 0 ACAERN [NH3+][C@H](CSc1cccnc1)C(=O)[O-] 211235721 169268592 /nfs/dbraw/zinc/26/85/92/169268592.db2.gz LYYOCUYFGYQNRR-SSDOTTSWSA-N 0 0 198.247 0.586 10 0 ACAERN [NH3+][C@H](Cc1cc(O)ccc1F)C(=O)[O-] 6525239 169268593 /nfs/dbraw/zinc/26/85/93/169268593.db2.gz YTYMWTLCTJSNDC-MRVPVSSYSA-N 0 0 199.181 0.486 10 0 ACAERN N[C@H](CO)c1nnc(-c2cc[nH]c2)o1 83342071 169268599 /nfs/dbraw/zinc/26/85/99/169268599.db2.gz RYHNKPSYXXTIAP-ZCFIWIBFSA-N 0 0 194.194 0.057 10 0 ACAERN [NH3+][C@H](C[C@H](O)CO)c1ccccc1 32301841 169268607 /nfs/dbraw/zinc/26/86/07/169268607.db2.gz MWXNEPQRLUVWRY-VHSXEESVSA-N 0 0 181.235 0.430 10 0 ACAERN N[C@H](Cc1ncc[nH]1)C(F)(F)F 34977330 169268665 /nfs/dbraw/zinc/26/86/65/169268665.db2.gz YYAYVCJHYDERAS-SCSAIBSYSA-N 0 0 179.145 0.842 10 0 ACAERN N[C@H](CO)c1nnc(-c2ccoc2)o1 83342206 169268676 /nfs/dbraw/zinc/26/86/76/169268676.db2.gz XPDYLGGPXQHBAU-ZCFIWIBFSA-N 0 0 195.178 0.322 10 0 ACAERN [NH3+][C@H](Cc1ncccc1F)C(=O)[O-] 76161002 169268691 /nfs/dbraw/zinc/26/86/91/169268691.db2.gz NKPHSFPWSMDVDY-ZCFIWIBFSA-N 0 0 184.170 0.175 10 0 ACAERN [NH3+][C@H](Cc1ccsn1)C(=O)[O-] 82400175 169268768 /nfs/dbraw/zinc/26/87/68/169268768.db2.gz ZMTRUPQMYHPESG-RXMQYKEDSA-N 0 0 172.209 0.098 10 0 ACAERN N[C@H](Cc1c[nH]cn1)c1nnco1 83340375 169268779 /nfs/dbraw/zinc/26/87/79/169268779.db2.gz XQWCQEVNEHQWEC-ZCFIWIBFSA-N 0 0 179.183 0.035 10 0 ACAERN [NH3+][C@H](C[C@@H]1CC1=C1CC1)C(=O)[O-] 39058613 169268816 /nfs/dbraw/zinc/26/88/16/169268816.db2.gz FKNIYHMCJSWFHG-POYBYMJQSA-N 0 0 167.208 0.899 10 0 ACAERN [NH3+][C@H](Cc1c(O)cccc1O)C(=O)[O-] 91363920 169268908 /nfs/dbraw/zinc/26/89/08/169268908.db2.gz VINSOIBTFPREPA-ZCFIWIBFSA-N 0 0 197.190 0.052 10 0 ACAERN N[C@H](c1nc[nH]n1)c1ccccc1F 75872519 169269068 /nfs/dbraw/zinc/26/90/68/169269068.db2.gz OHMXUNKKBUEXIQ-QMMMGPOBSA-N 0 0 192.197 0.992 10 0 ACAERN [NH3+][C@H](c1n[nH]c(=O)[n-]1)C1CCCCC1 42040273 169269105 /nfs/dbraw/zinc/26/91/05/169269105.db2.gz OULZQETYAWAKEP-ZETCQYMHSA-N 0 0 196.254 0.678 10 0 ACAERN N[C@H](c1cccnc1)c1ncon1 36762146 169269227 /nfs/dbraw/zinc/26/92/27/169269227.db2.gz XZNBKPCYUJSVLV-SSDOTTSWSA-N 0 0 176.179 0.513 10 0 ACAERN N[C@H](c1ccccc1)c1ncncn1 82529952 169269247 /nfs/dbraw/zinc/26/92/47/169269247.db2.gz JLHCFJNNBUYSOD-SECBINFHSA-N 0 0 186.218 0.920 10 0 ACAERN N[C@H](c1cccc(O)c1)c1nnco1 83341619 169269327 /nfs/dbraw/zinc/26/93/27/169269327.db2.gz HUALUTPJZXWFFO-MRVPVSSYSA-N 0 0 191.190 0.823 10 0 ACAERN N[C@H](c1cncnc1)c1ccccn1 52886991 169269348 /nfs/dbraw/zinc/26/93/48/169269348.db2.gz STFUFJZZZCXOAX-SNVBAGLBSA-N 0 0 186.218 0.920 10 0 ACAERN N[C@H]1C(=O)Cc2ccccc21 38880388 169269408 /nfs/dbraw/zinc/26/94/08/169269408.db2.gz HCRDTOBZDXBRAC-SECBINFHSA-N 0 0 147.177 0.812 10 0 ACAERN N[C@H](c1cncnc1)c1ncccn1 52887045 169269667 /nfs/dbraw/zinc/26/96/67/169269667.db2.gz FBBMQGVQCAZLJF-MRVPVSSYSA-N 0 0 187.206 0.315 10 0 ACAERN N[C@H](c1ccncc1)c1ncc[nH]1 75871549 169269716 /nfs/dbraw/zinc/26/97/16/169269716.db2.gz AEAKRSLKFPFLQD-MRVPVSSYSA-N 0 0 174.207 0.853 10 0 ACAERN N[C@H](O)C(Cl)(Cl)Cl 6072481 169269764 /nfs/dbraw/zinc/26/97/64/169269764.db2.gz UOUOCWPRMBRIEM-PVQJCKRUSA-N 0 0 164.419 0.634 10 0 ACAERN N[C@H](c1cccnc1)c1cnccn1 37761880 169269766 /nfs/dbraw/zinc/26/97/66/169269766.db2.gz NTAFWPGXBLWABU-SNVBAGLBSA-N 0 0 186.218 0.920 10 0 ACAERN N[C@H](c1cnccn1)c1nccs1 19931071 169269831 /nfs/dbraw/zinc/26/98/31/169269831.db2.gz XLECKKHIOJCYRT-SSDOTTSWSA-N 0 0 192.247 0.981 10 0 ACAERN [NH3+][C@H](c1ccccc1F)[C@H](O)C(=O)[O-] 106876454 169269843 /nfs/dbraw/zinc/26/98/43/169269843.db2.gz UVPUCKXUPWNMOE-SFYZADRCSA-N 0 0 199.181 0.271 10 0 ACAERN N[C@H](c1cncnc1)c1cnccn1 52887043 169269849 /nfs/dbraw/zinc/26/98/49/169269849.db2.gz CAPCYEBTZSJPRV-SECBINFHSA-N 0 0 187.206 0.315 10 0 ACAERN N[C@H](c1ccncc1)c1ncccn1 75871488 169269885 /nfs/dbraw/zinc/26/98/85/169269885.db2.gz NSIBSJQYYJBHQV-SECBINFHSA-N 0 0 186.218 0.920 10 0 ACAERN N[C@H](c1ccncc1)c1nc[nH]n1 75871623 169269947 /nfs/dbraw/zinc/26/99/47/169269947.db2.gz QYNSZKIDWZUTNZ-SSDOTTSWSA-N 0 0 175.195 0.248 10 0 ACAERN [NH3+][C@H](c1ccc(F)cc1)[C@H](O)C(=O)[O-] 106876460 169269967 /nfs/dbraw/zinc/26/99/67/169269967.db2.gz MGNTZYNDHDKPQD-SFYZADRCSA-N 0 0 199.181 0.271 10 0 ACAERN N[C@H](c1nnc(CO)o1)C1CCCC1 83342703 169270074 /nfs/dbraw/zinc/27/00/74/169270074.db2.gz NZESZFNDBNJXHV-QMMMGPOBSA-N 0 0 197.238 0.752 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)C1CCCC1 50273037 169270097 /nfs/dbraw/zinc/27/00/97/169270097.db2.gz SCVAIANRJOOKFS-LURJTMIESA-N 0 0 167.216 0.390 10 0 ACAERN [NH3+][C@H](c1cccc(F)c1)[C@H](O)C(=O)[O-] 106876466 169270136 /nfs/dbraw/zinc/27/01/36/169270136.db2.gz XVPSWGNJNOSORO-SFYZADRCSA-N 0 0 199.181 0.271 10 0 ACAERN [NH3+][C@H](c1ccccc1)c1nc(=O)o[n-]1 95532831 169270142 /nfs/dbraw/zinc/27/01/42/169270142.db2.gz XICPWMLGZMGNMO-SSDOTTSWSA-N 0 0 191.190 0.823 10 0 ACAERN N[C@H](c1ncno1)C1CC1 54503073 169270200 /nfs/dbraw/zinc/27/02/00/169270200.db2.gz LECLIHSUYDQUJT-YFKPBYRVSA-N 0 0 139.158 0.479 10 0 ACAERN N[C@H](c1ccc(O)cc1)c1nnco1 83341617 169270222 /nfs/dbraw/zinc/27/02/22/169270222.db2.gz DADWKIGCVIASNZ-MRVPVSSYSA-N 0 0 191.190 0.823 10 0 ACAERN N[C@H](c1ccccc1)c1nccnn1 82529950 169270265 /nfs/dbraw/zinc/27/02/65/169270265.db2.gz ZUCRJIVSOCCVMF-SECBINFHSA-N 0 0 186.218 0.920 10 0 ACAERN N[C@H]1CC(=O)N(C2CCCC2)C1=O 102668329 169270584 /nfs/dbraw/zinc/27/05/84/169270584.db2.gz HEELFCAOPPHJKI-ZETCQYMHSA-N 0 0 182.223 0.015 10 0 ACAERN N[C@H]1CCC(=O)N(C2CCCC2)C1=O 31992830 169270679 /nfs/dbraw/zinc/27/06/79/169270679.db2.gz DLCRZUMHDATNRE-QMMMGPOBSA-N 0 0 196.250 0.405 10 0 ACAERN [NH3+][C@H]1CC=C(C(=O)[O-])CC1 39083105 169270722 /nfs/dbraw/zinc/27/07/22/169270722.db2.gz KZUBJABFPQJQGO-LURJTMIESA-N 0 0 141.170 0.509 10 0 ACAERN N[C@H]1C(=O)Nc2cc3c(cc21)OCO3 82588537 169270747 /nfs/dbraw/zinc/27/07/47/169270747.db2.gz KQOUXLYVLOAHDF-MRVPVSSYSA-N 0 0 192.174 0.367 10 0 ACAERN [NH3+][C@H]1CC2(CC2)C[C@H]1C(=O)[O-] 27437421 169270848 /nfs/dbraw/zinc/27/08/48/169270848.db2.gz VNQKBKISRGCOKY-RITPCOANSA-N 0 0 155.197 0.589 10 0 ACAERN N[C@H]1C(=O)N[C@@H]1c1ccccc1 82404867 169270979 /nfs/dbraw/zinc/27/09/79/169270979.db2.gz IBKRTBANUKZHRD-HTQZYQBOSA-N 0 0 162.192 0.185 10 0 ACAERN [NH3+][C@H]1C=C(C(=O)[O-])SC1 13516391 169271219 /nfs/dbraw/zinc/27/12/19/169271219.db2.gz UPSMRUXNZUWKMB-VKHMYHEASA-N 0 0 145.183 0.029 10 0 in-vitro ACAERN N[C@H]1CC(=O)N(c2ccccc2)C1=O 4728740 169271369 /nfs/dbraw/zinc/27/13/69/169271369.db2.gz RNUVMSWMZLOGOZ-QMMMGPOBSA-N 0 0 190.202 0.277 10 0 ACAERN N[C@H]1C=C(Cl)NC(Cl)=N1 71260699 169271407 /nfs/dbraw/zinc/27/14/07/169271407.db2.gz WBGZHDCCLYNUAR-GSVOUGTGSA-N 0 0 166.011 0.549 10 0 ACAERN N[C@H]1C(=O)N[C@H]1c1ccccc1 82404868 169271420 /nfs/dbraw/zinc/27/14/20/169271420.db2.gz IBKRTBANUKZHRD-SFYZADRCSA-N 0 0 162.192 0.185 10 0 ACAERN [NH3+][C@H]1C=CSC[C@H]1C(=O)[O-] 39066837 169271462 /nfs/dbraw/zinc/27/14/62/169271462.db2.gz SULNPTKTMKMTTC-UHNVWZDZSA-N 0 0 159.210 0.275 10 0 ACAERN N[C@H]1C(=O)O[C@H]2CCCC[C@H]21 146121334 169271464 /nfs/dbraw/zinc/27/14/64/169271464.db2.gz CKKRRBCLOQRYDC-DSYKOEDSSA-N 0 0 155.197 0.429 10 0 ACAERN N[C@H]1C(=O)O[C@@H]2CCCC[C@@H]21 39059241 169271511 /nfs/dbraw/zinc/27/15/11/169271511.db2.gz CKKRRBCLOQRYDC-RRKCRQDMSA-N 0 0 155.197 0.429 10 0 ACAERN N[C@H]1C(=O)Nc2cc(F)cc(F)c21 42062223 169271525 /nfs/dbraw/zinc/27/15/25/169271525.db2.gz HEVBSLRSSGVUKD-SSDOTTSWSA-N 0 0 184.145 0.917 10 0 ACAERN N[C@H]1C=NN(c2ccccc2)C1=O 147073249 169271560 /nfs/dbraw/zinc/27/15/60/169271560.db2.gz UIHHTFWECCZVRB-QMMMGPOBSA-N 0 0 175.191 0.346 10 0 ACAERN [NH3+][C@H]1C=CSC[C@@H]1C(=O)[O-] 39066835 169271579 /nfs/dbraw/zinc/27/15/79/169271579.db2.gz SULNPTKTMKMTTC-WHFBIAKZSA-N 0 0 159.210 0.275 10 0 ACAERN N[C@H]1C(=O)OCc2ccccc21 39136005 169271603 /nfs/dbraw/zinc/27/16/03/169271603.db2.gz XHSFTZNAJVWPTF-MRVPVSSYSA-N 0 0 163.176 0.743 10 0 ACAERN [NH3+][C@H]1C/C(=C/F)C[C@@H]1C(=O)[O-] 100426714 169271636 /nfs/dbraw/zinc/27/16/36/169271636.db2.gz LDLRKFDRJNCENP-WFYOFFIASA-N 0 0 159.160 0.662 10 0 ACAERN [NH3+][C@H]1CCCN(C/C=C/C(=O)[O-])C1 51859623 169271837 /nfs/dbraw/zinc/27/18/37/169271837.db2.gz LLLQOMHRJVLPIQ-KHVHVRLGSA-N 0 0 184.239 0.050 10 0 ACAERN [NH3+][C@H]1CCCN(CCCC(=O)[O-])C1 42430270 169271888 /nfs/dbraw/zinc/27/18/88/169271888.db2.gz MELXJVYAUHUHSG-QMMMGPOBSA-N 0 0 186.255 0.274 10 0 ACAERN [NH3+][C@H]1CCCC[C@H]1[P@@](=O)([O-])O 64510714 169271942 /nfs/dbraw/zinc/27/19/42/169271942.db2.gz XWPKSPXPZWHDEH-NTSWFWBYSA-N 0 0 179.156 0.434 10 0 ACAERN [NH3+][C@H]1CCCC[C@H]1S(=O)(=O)[O-] 5133997 169272017 /nfs/dbraw/zinc/27/20/17/169272017.db2.gz NDRPLJAHCNWEKE-NTSWFWBYSA-N 0 0 179.241 0.144 10 0 ACAERN [NH3+][C@H]1CCCC[C@@H]1[P@@](=O)([O-])O 64510712 169272019 /nfs/dbraw/zinc/27/20/19/169272019.db2.gz XWPKSPXPZWHDEH-WDSKDSINSA-N 0 0 179.156 0.434 10 0 ACAERN [NH3+][C@H]1CCCC[C@@H]1S(=O)(=O)[O-] 5133925 169272081 /nfs/dbraw/zinc/27/20/81/169272081.db2.gz NDRPLJAHCNWEKE-WDSKDSINSA-N 0 0 179.241 0.144 10 0 ACAERN [NH3+][C@H]1CCCC[C@H]1OCC(=O)[O-] 26480623 169272537 /nfs/dbraw/zinc/27/25/37/169272537.db2.gz LFPQQJCEPUIYMG-NKWVEPMBSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+][C@H]1CCCC[C@@H]1OCC(=O)[O-] 26480609 169272891 /nfs/dbraw/zinc/27/28/91/169272891.db2.gz LFPQQJCEPUIYMG-BQBZGAKWSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+][C@H]1CCC[C@H](CC(=O)[O-])C1 34156952 169272998 /nfs/dbraw/zinc/27/29/98/169272998.db2.gz BZFFVCNZMXNODA-BQBZGAKWSA-N 0 0 157.213 0.979 10 0 ACAERN [NH3+][C@H]1CCC[C@@H](CC(=O)[O-])C1 34156953 169273083 /nfs/dbraw/zinc/27/30/83/169273083.db2.gz BZFFVCNZMXNODA-RQJHMYQMSA-N 0 0 157.213 0.979 10 0 ACAERN [NH3+][C@H]1CCC[C@@H](c2n[nH]c(=O)[n-]2)C1 70501994 169273098 /nfs/dbraw/zinc/27/30/98/169273098.db2.gz HJPGQTWWVZLOFU-RITPCOANSA-N 0 0 182.227 0.083 10 0 ACAERN [NH3+][C@H]1CCC[C@@H]1CCC(=O)[O-] 34287777 169273102 /nfs/dbraw/zinc/27/31/02/169273102.db2.gz QFLYKRNZAQTENM-RQJHMYQMSA-N 0 0 157.213 0.979 10 0 ACAERN [NH3+][C@H]1CCC[C@H](OCC(=O)[O-])C1 26480595 169273394 /nfs/dbraw/zinc/27/33/94/169273394.db2.gz PSOGIWWXFJKIBA-BQBZGAKWSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+][C@H]1CCC[C@H](c2n[nH]c(=O)[n-]2)C1 70501992 169273486 /nfs/dbraw/zinc/27/34/86/169273486.db2.gz HJPGQTWWVZLOFU-WDSKDSINSA-N 0 0 182.227 0.083 10 0 ACAERN [NH3+][C@H]1CCCc2c1cnn2CC(=O)[O-] 82826198 169273500 /nfs/dbraw/zinc/27/35/00/169273500.db2.gz PIDXWCWBKGSLSC-ZETCQYMHSA-N 0 0 195.222 0.304 10 0 ACAERN [NH3+][C@H]1CCC[C@H]1[P@@](=O)([O-])O 27436309 169273524 /nfs/dbraw/zinc/27/35/24/169273524.db2.gz BCFVOBWRVZPEMR-CRCLSJGQSA-N 0 0 165.129 0.044 10 0 ACAERN [NH3+][C@H]1CCC[C@@H](OCC(=O)[O-])C1 26480579 169273591 /nfs/dbraw/zinc/27/35/91/169273591.db2.gz PSOGIWWXFJKIBA-NKWVEPMBSA-N 0 0 173.212 0.358 10 0 ACAERN [NH3+][C@H]1CCC[C@H]1CCC(=O)[O-] 34287778 169273947 /nfs/dbraw/zinc/27/39/47/169273947.db2.gz QFLYKRNZAQTENM-BQBZGAKWSA-N 0 0 157.213 0.979 10 0 ACAERN [NH3+][C@H]1CCCc2onc(C(=O)[O-])c21 82395481 169274120 /nfs/dbraw/zinc/27/41/20/169274120.db2.gz XXHMVDZXBSPXHA-BYPYZUCNSA-N 0 0 182.179 0.709 10 0 ACAERN [NH3+][C@H]1CCCc2o[n-]c(=O)c21 13803348 169274395 /nfs/dbraw/zinc/27/43/95/169274395.db2.gz OAJLTKZYCPGQMS-BYPYZUCNSA-N 0 0 154.169 0.716 10 0 in-vitro ACAERN [NH3+][C@H]1CCN(c2ccc(C(=O)[O-])o2)C1 50909521 169274503 /nfs/dbraw/zinc/27/45/03/169274503.db2.gz NEFVMQGRDASYGU-LURJTMIESA-N 0 0 196.206 0.515 10 0 ACAERN [NH3+][C@H]1CCCc2s[n-]c(=O)c21 13803372 169275221 /nfs/dbraw/zinc/27/52/21/169275221.db2.gz NMLBSYDIGFWCHA-BYPYZUCNSA-N 0 0 170.237 0.773 10 0 ACAERN [NH3+][C@H]1CCCc2[nH]nc(C(=O)[O-])c21 82825935 169275256 /nfs/dbraw/zinc/27/52/56/169275256.db2.gz IUGCNFNOTPXDMO-BYPYZUCNSA-N 0 0 181.195 0.444 10 0 ACAERN [NH3+][C@H]1CCc2c1o[n-]c2=O 18738561 169275498 /nfs/dbraw/zinc/27/54/98/169275498.db2.gz BUELKLXSPDIKOD-BYPYZUCNSA-N 0 0 140.142 0.326 10 0 ACAERN [NH3+][C@H]1CC[C@@H](CC(=O)[O-])C1 82839409 169275829 /nfs/dbraw/zinc/27/58/29/169275829.db2.gz OZYOYXWJIWFPHA-RITPCOANSA-N 0 0 143.186 0.589 10 0 ACAERN [NH3+][C@H]1CC[C@H](CC(=O)[O-])C1 72266090 169275966 /nfs/dbraw/zinc/27/59/66/169275966.db2.gz OZYOYXWJIWFPHA-WDSKDSINSA-N 0 0 143.186 0.589 10 0 ACAERN [NH3+][C@H]1CCc2[n-][nH]c(=O)c21 82410529 169276274 /nfs/dbraw/zinc/27/62/74/169276274.db2.gz LBEJIZXVTQKFRU-VKHMYHEASA-N 0 0 139.158 0.061 10 0 ACAERN [NH3+][C@H]1CCc2onc(C(=O)[O-])c21 82402222 169276593 /nfs/dbraw/zinc/27/65/93/169276593.db2.gz ASZUGAWFQAOHPW-VKHMYHEASA-N 0 0 168.152 0.319 10 0 ACAERN [NH3+][C@H]1C[C@@H](C(=O)[O-])C=C1F 35075372 169276627 /nfs/dbraw/zinc/27/66/27/169276627.db2.gz HYFGNSPBWCIGEO-UCORVYFPSA-N 0 0 145.133 0.272 10 0 ACAERN [NH3+][C@H]1C[C@@H](C(=O)[O-])C/C1=C\F 38522785 169276632 /nfs/dbraw/zinc/27/66/32/169276632.db2.gz AYFAVFWLKYNMIJ-ZHTATXEXSA-N 0 0 159.160 0.662 10 0 ACAERN [NH3+][C@H]1CSC2(CC2)[C@@H]1C(=O)[O-] 82399653 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194.190 0.903 10 0 ACAERN Nc1c(Cl)ccn2cnnc12 74377390 169282656 /nfs/dbraw/zinc/28/26/56/169282656.db2.gz OZYLHCNUTUONMA-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN Nc1c(O)ccc2c1CCN2 39048536 169282662 /nfs/dbraw/zinc/28/26/62/169282662.db2.gz ADMXUGMNLBMCAW-UHFFFAOYSA-N 0 0 150.181 0.942 10 0 ACAERN Nc1c(Nc2cccnc2)c(=O)c1=O 100014088 169282716 /nfs/dbraw/zinc/28/27/16/169282716.db2.gz FJRIICKTBNVAAY-UHFFFAOYSA-N 0 0 189.174 0.003 10 0 ACAERN Nc1c(Cl)ccoc1=O 82408992 169282729 /nfs/dbraw/zinc/28/27/29/169282729.db2.gz DOACKCRHSKDCIA-UHFFFAOYSA-N 0 0 145.545 0.875 10 0 ACAERN Nc1c(C2CC2)[nH][nH]c1=O 82410522 169282738 /nfs/dbraw/zinc/28/27/38/169282738.db2.gz QWVITWVLJABSHL-UHFFFAOYSA-N 0 0 139.158 0.575 10 0 ACAERN Nc1c(N)n(O)c2occc12 204419077 169282797 /nfs/dbraw/zinc/28/27/97/169282797.db2.gz YBNSGMWWZUNZFP-UHFFFAOYSA-N 0 0 153.141 0.636 10 0 ACAERN Nc1c(F)nnc(F)c1F 104554323 169282806 /nfs/dbraw/zinc/28/28/06/169282806.db2.gz FHVIXJSZRSQEFM-UHFFFAOYSA-N 0 0 149.075 0.476 10 0 ACAERN Nc1c(F)c[nH]c(=O)c1Cl 222969807 169282894 /nfs/dbraw/zinc/28/28/94/169282894.db2.gz FEOCNYYSQOOGFI-UHFFFAOYSA-N 0 0 162.551 0.750 10 0 ACAERN Nc1c(N)c2ccccc2[nH]c1=O 34140330 169282969 /nfs/dbraw/zinc/28/29/69/169282969.db2.gz MMKVEZDEKWZIKO-UHFFFAOYSA-N 0 0 175.191 0.693 10 0 ACAERN Nc1c(F)cc(F)c(O)c1N 39125665 169282983 /nfs/dbraw/zinc/28/29/83/169282983.db2.gz ONXMSHZTNSQEEN-UHFFFAOYSA-N 0 0 160.123 0.835 10 0 ACAERN Nc1c(N)c2cccnc2[nH]c1=O 39292433 169282999 /nfs/dbraw/zinc/28/29/99/169282999.db2.gz NGMYKHRCIVMLHQ-UHFFFAOYSA-N 0 0 176.179 0.088 10 0 ACAERN Nc1c(O)cc(O)cc1O 71452050 169283037 /nfs/dbraw/zinc/28/30/37/169283037.db2.gz HOECQALSOTYXDY-UHFFFAOYSA-N 0 0 141.126 0.386 10 0 ACAERN Nc1c(=O)[nH]c2ccccc2[n+]1[O-] 17328382 169283044 /nfs/dbraw/zinc/28/30/44/169283044.db2.gz KZIBFHAZVFOIMT-UHFFFAOYSA-N 0 0 177.163 0.156 10 0 ACAERN Nc1c(F)cccc1NCCO 37419287 169283084 /nfs/dbraw/zinc/28/30/84/169283084.db2.gz VBIBEUVPIUJYMD-UHFFFAOYSA-N 0 0 170.187 0.812 10 0 ACAERN Nc1c(F)cccc1N1CC[C@@H](O)C1 61709420 169283137 /nfs/dbraw/zinc/28/31/37/169283137.db2.gz WRVJKPMLDQJXCR-SSDOTTSWSA-N 0 0 196.225 0.979 10 0 ACAERN Nc1c(NC2CCCC2)nc[nH]c1=O 40796475 169283209 /nfs/dbraw/zinc/28/32/09/169283209.db2.gz MCFQEIUPOGCCAF-UHFFFAOYSA-N 0 0 194.238 0.707 10 0 ACAERN Nc1c2c(n[nH]c1=O)CCCC2 26506710 169283252 /nfs/dbraw/zinc/28/32/52/169283252.db2.gz GBBLIMZJBWEKFX-UHFFFAOYSA-N 0 0 165.196 0.231 10 0 ACAERN Nc1c(N=O)c(=O)n2n1CCCC2 59538660 169283261 /nfs/dbraw/zinc/28/32/61/169283261.db2.gz QCKJCELGRWBLHQ-UHFFFAOYSA-N 0 0 182.183 0.424 10 0 ACAERN Nc1c(O)c2ccccc2[nH]c1=O 12395050 169283337 /nfs/dbraw/zinc/28/33/37/169283337.db2.gz RCIFCIDCUXFWPA-UHFFFAOYSA-N 0 0 176.175 0.816 10 0 ACAERN Nc1c(F)cc(F)c2n[nH]nc12 4714861 169283391 /nfs/dbraw/zinc/28/33/91/169283391.db2.gz GKEKAYVOKJPUJD-UHFFFAOYSA-N 0 0 170.122 0.818 10 0 ACAERN Nc1c(F)c[nH]c(=O)c1F 27102297 169283408 /nfs/dbraw/zinc/28/34/08/169283408.db2.gz MDNYKORFLNFQHP-UHFFFAOYSA-N 0 0 146.096 0.235 10 0 ACAERN Nc1c2ncnc-2nc2n1CCC2 75565333 169283534 /nfs/dbraw/zinc/28/35/34/169283534.db2.gz BAHHZGSKOOBVSA-UHFFFAOYSA-N 0 0 175.195 0.306 10 0 ACAERN Nc1cc(=O)[nH]c(SCC2CC2)n1 36765426 169283568 /nfs/dbraw/zinc/28/35/68/169283568.db2.gz ZWNRFBVXSWOCCS-UHFFFAOYSA-N 0 0 197.263 0.854 10 0 ACAERN Nc1cc(=O)[nH]c(-c2cccnc2)n1 20594172 169283580 /nfs/dbraw/zinc/28/35/80/169283580.db2.gz UVHAFNMPMXACTE-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Nc1c[n+]([O-])c2ccccc2n1 39134398 169283635 /nfs/dbraw/zinc/28/36/35/169283635.db2.gz LWYAXDOXJSNBNW-UHFFFAOYSA-N 0 0 161.164 0.450 10 0 ACAERN Nc1c[nH]c(C(=O)Nc2cn[nH]c2)c1 36863212 169283647 /nfs/dbraw/zinc/28/36/47/169283647.db2.gz GUJUREJKOGVOSH-UHFFFAOYSA-N 0 0 191.194 0.572 10 0 ACAERN Nc1cc(-c2ccco2)nc(N)n1 44263069 169283652 /nfs/dbraw/zinc/28/36/52/169283652.db2.gz IISSMJNOOCIQBX-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN Nc1cc(=O)[nH]cc1Cl 95761861 169283657 /nfs/dbraw/zinc/28/36/57/169283657.db2.gz JFVXIFYBTNNNAN-UHFFFAOYSA-N 0 0 144.561 0.611 10 0 ACAERN Nc1c[nH]c(C(=O)NC2CC2)c1 36860886 169283673 /nfs/dbraw/zinc/28/36/73/169283673.db2.gz GAWZAAMNTLKUHX-UHFFFAOYSA-N 0 0 165.196 0.489 10 0 ACAERN Nc1cc(-c2ccco2)cc(=O)n1N 26476136 169283681 /nfs/dbraw/zinc/28/36/81/169283681.db2.gz NZCARZPAIKUGNU-UHFFFAOYSA-N 0 0 191.190 0.404 10 0 ACAERN Nc1cc(=O)[nH]n1[C@@H]1CCCC[C@H]1O 54600271 169283746 /nfs/dbraw/zinc/28/37/46/169283746.db2.gz IXEAKEHVUGGVIZ-RNFRBKRXSA-N 0 0 197.238 0.235 10 0 ACAERN Nc1cc(-n2cccc2)ncn1 72192628 169283749 /nfs/dbraw/zinc/28/37/49/169283749.db2.gz RFVTYDFHPCFGGX-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cc(=O)c2ccccc2[nH]c1=O 17866 169283766 /nfs/dbraw/zinc/28/37/66/169283766.db2.gz DPZGBPUMNUZHTG-UHFFFAOYSA-N 0 0 188.186 0.471 10 0 ACAERN Nc1c[nH]c(=O)[nH]c1=S 45787297 169283770 /nfs/dbraw/zinc/28/37/70/169283770.db2.gz ZAOGBXCDRXEZQS-UHFFFAOYSA-N 0 0 143.171 0.015 10 0 ACAERN Nc1cc(=O)[nH]n1[C@H]1CCCC[C@H]1O 54600272 169283780 /nfs/dbraw/zinc/28/37/80/169283780.db2.gz IXEAKEHVUGGVIZ-NKWVEPMBSA-N 0 0 197.238 0.235 10 0 ACAERN Nc1c[nH]cc(N)c1=S 45786993 169283826 /nfs/dbraw/zinc/28/38/26/169283826.db2.gz MNNKCZBTBWIYSL-UHFFFAOYSA-N 0 0 141.199 0.909 10 0 ACAERN Nc1cc(=O)nc(NC2CCCC2)[nH]1 49474013 169283834 /nfs/dbraw/zinc/28/38/34/169283834.db2.gz KVGKVPDJWHLPIU-UHFFFAOYSA-N 0 0 194.238 0.707 10 0 ACAERN Nc1c[nH]c(C(=O)NCC2CC2)c1 36861045 169283839 /nfs/dbraw/zinc/28/38/39/169283839.db2.gz ZVYYIMGMMUXUQT-UHFFFAOYSA-N 0 0 179.223 0.737 10 0 ACAERN Nc1cc(-c2ccco2)nc(=O)[nH]1 41199668 169283855 /nfs/dbraw/zinc/28/38/55/169283855.db2.gz PEWSPUXTXJLASA-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1c2n(cnc1=O)CCCCS2 82385044 169283870 /nfs/dbraw/zinc/28/38/70/169283870.db2.gz KBEPSYFZLCBTQV-UHFFFAOYSA-N 0 0 197.263 0.711 10 0 ACAERN Nc1cc(-c2cn[nH]c2)no1 62777885 169283899 /nfs/dbraw/zinc/28/38/99/169283899.db2.gz LLRDACSCMHYNJE-UHFFFAOYSA-N 0 0 150.141 0.647 10 0 ACAERN Nc1cc(-c2ccccc2)n(N)n1 75564558 169283948 /nfs/dbraw/zinc/28/39/48/169283948.db2.gz WZULYTRLSNKMSE-UHFFFAOYSA-N 0 0 174.207 0.846 10 0 ACAERN Nc1cc(-c2ccncn2)c[nH]c1=O 39649791 169283954 /nfs/dbraw/zinc/28/39/54/169283954.db2.gz LZMBPCSIEXXXSG-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Nc1cc(-c2ncco2)[nH]n1 75880230 169283987 /nfs/dbraw/zinc/28/39/87/169283987.db2.gz AIMKDESZSLARJA-UHFFFAOYSA-N 0 0 150.141 0.647 10 0 ACAERN Nc1c[nH]c(=S)[nH]c1=O 39053864 169283996 /nfs/dbraw/zinc/28/39/96/169283996.db2.gz CTHSUUAWAJXBSU-UHFFFAOYSA-N 0 0 143.171 0.015 10 0 ACAERN Nc1c[nH]nc1F 39118132 169284021 /nfs/dbraw/zinc/28/40/21/169284021.db2.gz RWTOHNNXKJMRJI-UHFFFAOYSA-N 0 0 101.084 0.131 10 0 ACAERN Nc1cc(=O)[n-]n1-c1cc[nH+]cc1 41043532 169284075 /nfs/dbraw/zinc/28/40/75/169284075.db2.gz QJLQPADMHRPIKJ-UHFFFAOYSA-N 0 0 176.179 0.143 10 0 ACAERN Nc1cc(=O)[nH]c(C[C@H]2CCCO2)n1 20594170 169284095 /nfs/dbraw/zinc/28/40/95/169284095.db2.gz RQZHXPPYEKMINA-ZCFIWIBFSA-N 0 0 195.222 0.074 10 0 ACAERN Nc1cc(-c2nc(N)n[nH]2)ccn1 29393214 169284102 /nfs/dbraw/zinc/28/41/02/169284102.db2.gz VEMCMYQHVVXAOJ-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN Nc1c[nH]c(C(=O)NC2CCC2)c1 52206489 169284105 /nfs/dbraw/zinc/28/41/05/169284105.db2.gz NIRKLALFOIMUCH-UHFFFAOYSA-N 0 0 179.223 0.879 10 0 ACAERN Nc1c[nH]c(C(=O)Nc2cnoc2)c1 61685082 169284129 /nfs/dbraw/zinc/28/41/29/169284129.db2.gz AIVRQLUVJOZAGC-UHFFFAOYSA-N 0 0 192.178 0.837 10 0 ACAERN Nc1cc(-c2ccccc2)nn1N 75564572 169284132 /nfs/dbraw/zinc/28/41/32/169284132.db2.gz CMXDSNBRFRLRLF-UHFFFAOYSA-N 0 0 174.207 0.846 10 0 ACAERN Nc1cc(-c2cc[nH]c2)[nH]n1 82522368 169284144 /nfs/dbraw/zinc/28/41/44/169284144.db2.gz AWTOVDVIMYCGDB-UHFFFAOYSA-N 0 0 148.169 0.987 10 0 ACAERN Nc1cc(-c2ccncc2)nc(N)n1 26272440 169284183 /nfs/dbraw/zinc/28/41/83/169284183.db2.gz COIUFFRAVRHGLP-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1c2ncnc-2nc2[nH]ccn12 38350414 169284198 /nfs/dbraw/zinc/28/41/98/169284198.db2.gz ZFAAJGNGXQFRSM-UHFFFAOYSA-N 0 0 174.167 0.188 10 0 ACAERN Nc1c[nH]nc1-n1cccn1 75538358 169284200 /nfs/dbraw/zinc/28/42/00/169284200.db2.gz LKZFMAZNGHTHRC-UHFFFAOYSA-N 0 0 149.157 0.178 10 0 ACAERN Nc1c2n(cnc1=O)CCCS2 82394062 169284210 /nfs/dbraw/zinc/28/42/10/169284210.db2.gz JNKJQLZTGSXCIL-UHFFFAOYSA-N 0 0 183.236 0.321 10 0 ACAERN Nc1c[nH]c(C(=O)Nc2ccon2)c1 61685013 169284275 /nfs/dbraw/zinc/28/42/75/169284275.db2.gz ONNULCLABWDNOM-UHFFFAOYSA-N 0 0 192.178 0.837 10 0 ACAERN Nc1cc(-n2ccccc2=O)ccn1 72192452 169284334 /nfs/dbraw/zinc/28/43/34/169284334.db2.gz PGWMIFQRKMHCDK-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN Nc1cc(=O)[nH]n1[C@H]1CCCC[C@@H]1O 54600270 169284346 /nfs/dbraw/zinc/28/43/46/169284346.db2.gz IXEAKEHVUGGVIZ-BQBZGAKWSA-N 0 0 197.238 0.235 10 0 ACAERN Nc1cc(-c2ncc[nH]2)[nH]n1 75880098 169284366 /nfs/dbraw/zinc/28/43/66/169284366.db2.gz NWJUAJIQYZCSCB-UHFFFAOYSA-N 0 0 149.157 0.382 10 0 ACAERN Nc1cc(-n2ccccc2=O)ncn1 72192634 169284379 /nfs/dbraw/zinc/28/43/79/169284379.db2.gz IPSZRRTZXNEZKY-UHFFFAOYSA-N 0 0 188.190 0.210 10 0 ACAERN Nc1cc(=O)c2cccnc2o1 39205697 169284492 /nfs/dbraw/zinc/28/44/92/169284492.db2.gz AUHCBGMPVCBCQS-UHFFFAOYSA-N 0 0 162.148 0.770 10 0 ACAERN Nc1c[nH]c(C(=O)Nc2cc[nH]n2)c1 42413702 169284530 /nfs/dbraw/zinc/28/45/30/169284530.db2.gz GNFVGVSAIDAHII-UHFFFAOYSA-N 0 0 191.194 0.572 10 0 ACAERN Nc1cc(=O)[nH]c(C[C@@H]2CCCO2)n1 20594169 169284560 /nfs/dbraw/zinc/28/45/60/169284560.db2.gz RQZHXPPYEKMINA-LURJTMIESA-N 0 0 195.222 0.074 10 0 ACAERN Nc1cc(-c2cc[nH]n2)no1 62777886 169284577 /nfs/dbraw/zinc/28/45/77/169284577.db2.gz UFCJICMUNKGYTL-UHFFFAOYSA-N 0 0 150.141 0.647 10 0 ACAERN Nc1c[nH]c(C(=O)N2CCOCC2)c1 36860820 169284585 /nfs/dbraw/zinc/28/45/85/169284585.db2.gz XUYMIIWNUQCXED-UHFFFAOYSA-N 0 0 195.222 0.069 10 0 ACAERN Nc1cc(-c2c[nH]cn2)ncn1 39132989 169284588 /nfs/dbraw/zinc/28/45/88/169284588.db2.gz COCWARRFUQRCBJ-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1cc(=O)[nH]n1[C@@H]1CCCC[C@@H]1O 54600269 169284591 /nfs/dbraw/zinc/28/45/91/169284591.db2.gz IXEAKEHVUGGVIZ-RQJHMYQMSA-N 0 0 197.238 0.235 10 0 ACAERN Nc1cc(C(=O)OCCO)ccc1F 41047944 169284628 /nfs/dbraw/zinc/28/46/28/169284628.db2.gz VDNQAVVVPGEUMV-UHFFFAOYSA-N 0 0 199.181 0.557 10 0 ACAERN Nc1cc(Br)nc(N)n1 34447991 169284649 /nfs/dbraw/zinc/28/46/49/169284649.db2.gz ULSYPLOIMKLSCA-UHFFFAOYSA-N 0 0 189.016 0.404 10 0 ACAERN Nc1cc(C=O)cc(C=O)c1 14985589 169284654 /nfs/dbraw/zinc/28/46/54/169284654.db2.gz UCRCLGXETSDIIT-UHFFFAOYSA-N 0 0 149.149 0.894 10 0 ACAERN Nc1cc(CO)c2c(c1)COCO2 36949368 169284723 /nfs/dbraw/zinc/28/47/23/169284723.db2.gz JSKPIPFIABXKJT-UHFFFAOYSA-N 0 0 181.191 0.628 10 0 ACAERN Nc1cc(C=O)c(F)cn1 95762147 169284729 /nfs/dbraw/zinc/28/47/29/169284729.db2.gz XFZFLDPHPVFPJS-UHFFFAOYSA-N 0 0 140.117 0.615 10 0 ACAERN Nc1cc(CC2CC2)nn1CCO 49730869 169284758 /nfs/dbraw/zinc/28/47/58/169284758.db2.gz VMZLFTVDEFKCFQ-UHFFFAOYSA-N 0 0 181.239 0.410 10 0 ACAERN Nc1cc(=O)cc2n1CCC2 39048556 169284764 /nfs/dbraw/zinc/28/47/64/169284764.db2.gz WZPLSPMARFZCAL-UHFFFAOYSA-N 0 0 150.181 0.377 10 0 ACAERN Nc1cc(C=O)c(N)cn1 82410815 169284766 /nfs/dbraw/zinc/28/47/66/169284766.db2.gz AXPJFFGSUPWUMQ-UHFFFAOYSA-N 0 0 137.142 0.059 10 0 ACAERN Nc1cc(C=O)c(O)cn1 95773914 169284803 /nfs/dbraw/zinc/28/48/03/169284803.db2.gz IYMXUIWQBVQALZ-UHFFFAOYSA-N 0 0 138.126 0.182 10 0 ACAERN Nc1cc(C=O)ncc1C=O 95773373 169284816 /nfs/dbraw/zinc/28/48/16/169284816.db2.gz QPLZIDQPIVKEIF-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1cc(=S)c(N)c(N)[nH]1 196567960 169284841 /nfs/dbraw/zinc/28/48/41/169284841.db2.gz FSIJIZFMYQJXCI-UHFFFAOYSA-N 0 0 156.214 0.491 10 0 ACAERN Nc1cc(C2CCC2)nc(CO)n1 62701315 169284855 /nfs/dbraw/zinc/28/48/55/169284855.db2.gz YRQHJEUVQVGMEY-UHFFFAOYSA-N 0 0 179.223 0.819 10 0 ACAERN Nc1cc(C2=NCCO2)ccc1O 34133846 169284888 /nfs/dbraw/zinc/28/48/88/169284888.db2.gz YOCATBCODWTFLD-UHFFFAOYSA-N 0 0 178.191 0.751 10 0 ACAERN Nc1cc(C2CC2)nc(CO)n1 62701317 169285057 /nfs/dbraw/zinc/28/50/57/169285057.db2.gz PLZBBKMUOQOHOI-UHFFFAOYSA-N 0 0 165.196 0.429 10 0 ACAERN Nc1cc(=O)c2cnccc2o1 39205701 169285088 /nfs/dbraw/zinc/28/50/88/169285088.db2.gz ISOXXJAHHFSTJM-UHFFFAOYSA-N 0 0 162.148 0.770 10 0 ACAERN Nc1cc(C=O)cnc1C=O 95773425 169285170 /nfs/dbraw/zinc/28/51/70/169285170.db2.gz OICWZNWWORFHGM-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1cc(Cl)[n+]([O-])cc1F 95616506 169285184 /nfs/dbraw/zinc/28/51/84/169285184.db2.gz LZWZOZHIGBOUTD-UHFFFAOYSA-N 0 0 162.551 0.695 10 0 ACAERN Nc1cc(CCCO)ccc1O 58003739 169285198 /nfs/dbraw/zinc/28/51/98/169285198.db2.gz VTFZNOVOIDRJPV-UHFFFAOYSA-N 0 0 167.208 0.899 10 0 ACAERN Nc1cc(=O)n(O)c2ncccc12 84326946 169285202 /nfs/dbraw/zinc/28/52/02/169285202.db2.gz CVVRQUVFUNHVNE-UHFFFAOYSA-N 0 0 177.163 0.216 10 0 ACAERN Nc1cc(C=O)c2ccccn2c1=O 34132902 169285222 /nfs/dbraw/zinc/28/52/22/169285222.db2.gz URERIJYMBYQWEF-UHFFFAOYSA-N 0 0 188.186 0.694 10 0 ACAERN Nc1cc(C2CC2)[nH]c(=O)n1 41167131 169285297 /nfs/dbraw/zinc/28/52/97/169285297.db2.gz APPXZWYYENUIHS-UHFFFAOYSA-N 0 0 151.169 0.230 10 0 ACAERN Nc1cc(CN2CCOC2=O)ccn1 52733098 169285344 /nfs/dbraw/zinc/28/53/44/169285344.db2.gz QZBTYZPBLHUAHR-UHFFFAOYSA-N 0 0 193.206 0.616 10 0 ACAERN Nc1cc(C(=O)NCCO)ccc1F 35279834 169285482 /nfs/dbraw/zinc/28/54/82/169285482.db2.gz MNYWVQASFWACGD-UHFFFAOYSA-N 0 0 198.197 0.130 10 0 ACAERN Nc1cc(CN2CCCC2=O)ccn1 52732149 169285510 /nfs/dbraw/zinc/28/55/10/169285510.db2.gz IZYUQERPHWUWGC-UHFFFAOYSA-N 0 0 191.234 0.786 10 0 ACAERN Nc1cc(=O)ncn1-c1ccccc1 75577619 169285557 /nfs/dbraw/zinc/28/55/57/169285557.db2.gz KTYYYNIYIQTXRD-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN Nc1cc(CO)c2cn[nH]c2c1 89197356 169285593 /nfs/dbraw/zinc/28/55/93/169285593.db2.gz NVYRVNYIFBSFND-UHFFFAOYSA-N 0 0 163.180 0.637 10 0 ACAERN Nc1cc(CCCCO)[nH]n1 39133885 169285602 /nfs/dbraw/zinc/28/56/02/169285602.db2.gz PPTJLRVJDUKTIU-UHFFFAOYSA-N 0 0 155.201 0.307 10 0 ACAERN Nc1cc(=O)n2n1CCCC2 45821494 169285604 /nfs/dbraw/zinc/28/56/04/169285604.db2.gz AYHDJFIWCUDCSD-UHFFFAOYSA-N 0 0 153.185 0.026 10 0 ACAERN Nc1cc(=O)n2ccccc2n1 28465127 169285628 /nfs/dbraw/zinc/28/56/28/169285628.db2.gz GEILHZIZFNHCIU-UHFFFAOYSA-N 0 0 161.164 0.277 10 0 ACAERN Nc1cc(=O)nc2n1CCCS2 82394064 169285634 /nfs/dbraw/zinc/28/56/34/169285634.db2.gz NVJCCVHCNQKBIP-UHFFFAOYSA-N 0 0 183.236 0.321 10 0 ACAERN Nc1cc(=O)nc2ccccn12 3331635 169285663 /nfs/dbraw/zinc/28/56/63/169285663.db2.gz RICATKUAAUKJHM-UHFFFAOYSA-N 0 0 161.164 0.277 10 0 ACAERN Nc1cc(C(=O)[O-])[nH+]cc1O 39057705 169285671 /nfs/dbraw/zinc/28/56/71/169285671.db2.gz VLZOGNCCRDPCAK-UHFFFAOYSA-N 0 0 154.125 0.068 10 0 ACAERN Nc1cc(Cn2cccn2)ccn1 52732254 169285750 /nfs/dbraw/zinc/28/57/50/169285750.db2.gz RWXCEVFMOOZGLW-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN Nc1cc(F)ccc1NC(=O)CO 36949437 169285794 /nfs/dbraw/zinc/28/57/94/169285794.db2.gz UPWILJJLIPSTTD-UHFFFAOYSA-N 0 0 184.170 0.339 10 0 ACAERN Nc1cc(F)ccc1CCO 39088609 169285803 /nfs/dbraw/zinc/28/58/03/169285803.db2.gz OEXPITAQFJBDER-UHFFFAOYSA-N 0 0 155.172 0.943 10 0 ACAERN Nc1cc(F)ccc1NCCO 20384324 169285835 /nfs/dbraw/zinc/28/58/35/169285835.db2.gz GKXRHVFTZSUOQO-UHFFFAOYSA-N 0 0 170.187 0.812 10 0 ACAERN Nc1cc(F)cc2c1C=NC2=O 85345518 169285864 /nfs/dbraw/zinc/28/58/64/169285864.db2.gz VIXQICUPUQRWSN-UHFFFAOYSA-N 0 0 164.139 0.981 10 0 ACAERN Nc1cc(F)c(O)c(F)c1N 39125664 169285930 /nfs/dbraw/zinc/28/59/30/169285930.db2.gz JPJZXXJKSMCODH-UHFFFAOYSA-N 0 0 160.123 0.835 10 0 ACAERN Nc1cc(F)c2c(c1)C(=O)N=C2 85345481 169285984 /nfs/dbraw/zinc/28/59/84/169285984.db2.gz GQZWPXYUAZZSIZ-UHFFFAOYSA-N 0 0 164.139 0.981 10 0 ACAERN Nc1cc(F)ccc1Cn1ncnn1 90558036 169285997 /nfs/dbraw/zinc/28/59/97/169285997.db2.gz XJBUVKJDOFQULO-UHFFFAOYSA-N 0 0 193.185 0.443 10 0 ACAERN Nc1cc(F)ccc1-n1cnnc1 54405053 169286011 /nfs/dbraw/zinc/28/60/11/169286011.db2.gz SANTYZUHFSOSST-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1cc(F)cc(N2CC[C@H](O)C2)c1 61709423 169286056 /nfs/dbraw/zinc/28/60/56/169286056.db2.gz CBFIZWWPAPKVNL-JTQLQIEISA-N 0 0 196.225 0.979 10 0 ACAERN Nc1cc(Cn2cncn2)ccn1 52732282 169286169 /nfs/dbraw/zinc/28/61/69/169286169.db2.gz MCTSYHSTOHVSKY-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN Nc1cc(Cl)nn2cnnc12 1674214 169286210 /nfs/dbraw/zinc/28/62/10/169286210.db2.gz CDCIGRWNHUEEQE-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN Nc1cc(F)cc(N2CC[C@@H](O)C2)c1 61709424 169286219 /nfs/dbraw/zinc/28/62/19/169286219.db2.gz CBFIZWWPAPKVNL-SNVBAGLBSA-N 0 0 196.225 0.979 10 0 ACAERN Nc1cc(F)ccc1Cn1cnnn1 90558035 169286308 /nfs/dbraw/zinc/28/63/08/169286308.db2.gz OVWGUOKHJYECTI-UHFFFAOYSA-N 0 0 193.185 0.443 10 0 ACAERN Nc1cc(F)cc(NCCO)c1 37666756 169286331 /nfs/dbraw/zinc/28/63/31/169286331.db2.gz ZSRREVUJMMGNJI-UHFFFAOYSA-N 0 0 170.187 0.812 10 0 ACAERN Nc1cc(F)c(NCCO)c(F)c1 38039933 169286348 /nfs/dbraw/zinc/28/63/48/169286348.db2.gz KKCBSACNTKISNQ-UHFFFAOYSA-N 0 0 188.177 0.951 10 0 ACAERN Nc1cc(F)c2c(c1)CC(=O)N2 82851813 169286426 /nfs/dbraw/zinc/28/64/26/169286426.db2.gz IMITYUVWVKDQNS-UHFFFAOYSA-N 0 0 166.155 0.903 10 0 ACAERN Nc1cc(Cl)cn2cnnc12 36242500 169286465 /nfs/dbraw/zinc/28/64/65/169286465.db2.gz GWOPBRWBPCAKTC-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN Nc1cc(F)cc2[nH]c(=O)oc12 41568769 169286468 /nfs/dbraw/zinc/28/64/68/169286468.db2.gz LHAXKBXSIIURAD-UHFFFAOYSA-N 0 0 168.127 0.842 10 0 ACAERN Nc1cc(F)cc2c1OCC(=O)N2 62520203 169286516 /nfs/dbraw/zinc/28/65/16/169286516.db2.gz VDISQEOGIHGBKG-UHFFFAOYSA-N 0 0 182.154 0.739 10 0 ACAERN Nc1cc(Cl)cnc1NCCO 36226203 169286545 /nfs/dbraw/zinc/28/65/45/169286545.db2.gz TXDCKFNXBLMVQM-UHFFFAOYSA-N 0 0 187.630 0.721 10 0 ACAERN Nc1cc(Cl)nc(CO)c1 71250747 169286605 /nfs/dbraw/zinc/28/66/05/169286605.db2.gz HFTFAGHREQLPGP-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN Nc1cc(F)ccc1N1CCNC1=O 20213186 169286664 /nfs/dbraw/zinc/28/66/64/169286664.db2.gz GKHNMZBPMPRFRC-UHFFFAOYSA-N 0 0 195.197 0.938 10 0 ACAERN Nc1cc(F)ccc1NC(=O)CCO 36949393 169286666 /nfs/dbraw/zinc/28/66/66/169286666.db2.gz IJFCCJBPBYGCTG-UHFFFAOYSA-N 0 0 198.197 0.729 10 0 ACAERN Nc1cc(N)[nH]c(=S)c1 39237231 169286743 /nfs/dbraw/zinc/28/67/43/169286743.db2.gz MDLIQVJXKUYSEE-UHFFFAOYSA-N 0 0 141.199 0.909 10 0 ACAERN Nc1cc(N)n([C@@H]2CCC[C@H]2O)n1 54599799 169286747 /nfs/dbraw/zinc/28/67/47/169286747.db2.gz YXVPJKRGPJZDAF-PHDIDXHHSA-N 0 0 182.227 0.133 10 0 ACAERN Nc1cc(OC2CC2)cnc1N 95737592 169286749 /nfs/dbraw/zinc/28/67/49/169286749.db2.gz LNOQJJUMEOWGFW-UHFFFAOYSA-N 0 0 165.196 0.787 10 0 ACAERN Nc1cc(NC(=O)C2CC2)ncn1 148758346 169286855 /nfs/dbraw/zinc/28/68/55/169286855.db2.gz NVCUWWVVRLCBKJ-UHFFFAOYSA-N 0 0 178.195 0.407 10 0 ACAERN Nc1cc([S-])c[nH+]c1N 62715451 169286908 /nfs/dbraw/zinc/28/69/08/169286908.db2.gz TVCVPIJSWKNLDI-UHFFFAOYSA-N 0 0 141.199 0.535 10 0 ACAERN Nc1cc(O)c2c(c1)C(=O)CCO2 82397383 169286916 /nfs/dbraw/zinc/28/69/16/169286916.db2.gz QNZBKZLUGLJOSZ-UHFFFAOYSA-N 0 0 179.175 0.940 10 0 ACAERN Nc1cc(N)nc(Br)n1 75578942 169286932 /nfs/dbraw/zinc/28/69/32/169286932.db2.gz FVONMORGICTZML-UHFFFAOYSA-N 0 0 189.016 0.404 10 0 ACAERN Nc1cc(O)cc(C=O)c1 95723875 169286953 /nfs/dbraw/zinc/28/69/53/169286953.db2.gz OCUUSQSHQATUPY-UHFFFAOYSA-N 0 0 137.138 0.787 10 0 ACAERN Nc1cc(N)c2[nH][nH]c(=O)c2c1 89200676 169286964 /nfs/dbraw/zinc/28/69/64/169286964.db2.gz ZIOPXZUXRGAULD-UHFFFAOYSA-N 0 0 164.168 0.433 10 0 ACAERN Nc1cc([C@H]([NH3+])C(=O)[O-])ccc1F 72191063 169287015 /nfs/dbraw/zinc/28/70/15/169287015.db2.gz IVIZGLNLZZBKBL-ZETCQYMHSA-N 0 0 184.170 0.492 10 0 ACAERN Nc1cc(F)nc2c1CC(=O)N2 44712827 169287059 /nfs/dbraw/zinc/28/70/59/169287059.db2.gz VBSRYALISHZYAS-UHFFFAOYSA-N 0 0 167.143 0.298 10 0 ACAERN Nc1cc(N)n([C@H]2CCC[C@H]2O)n1 54599800 169287078 /nfs/dbraw/zinc/28/70/78/169287078.db2.gz YXVPJKRGPJZDAF-NTSWFWBYSA-N 0 0 182.227 0.133 10 0 ACAERN Nc1cc(N)c2ncccc2n1 75544542 169287096 /nfs/dbraw/zinc/28/70/96/169287096.db2.gz BGOMLHSKUNCUDZ-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1cc(N)cc(C(=O)NC2CC2)c1 40292272 169287114 /nfs/dbraw/zinc/28/71/14/169287114.db2.gz YEXAAFTXMGOKID-UHFFFAOYSA-N 0 0 191.234 0.743 10 0 ACAERN Nc1cc(N2CCCC2)nc(N)n1 6694505 169287127 /nfs/dbraw/zinc/28/71/27/169287127.db2.gz DVCLGDDFGUFHPE-UHFFFAOYSA-N 0 0 179.227 0.241 10 0 ACAERN Nc1cc(N)c2cncnc2c1O 142402315 169287140 /nfs/dbraw/zinc/28/71/40/169287140.db2.gz PDLGBQWDBUHJGS-UHFFFAOYSA-N 0 0 176.179 0.500 10 0 ACAERN Nc1cc(O)c2nc[nH]c2c1 95932655 169287174 /nfs/dbraw/zinc/28/71/74/169287174.db2.gz FQHVHGPRGZYIFI-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1cc(N)n([C@H]2CCC[C@@H]2O)n1 54599798 169287226 /nfs/dbraw/zinc/28/72/26/169287226.db2.gz YXVPJKRGPJZDAF-WDSKDSINSA-N 0 0 182.227 0.133 10 0 ACAERN Nc1cc(N)cc(O)c1 34080172 169287241 /nfs/dbraw/zinc/28/72/41/169287241.db2.gz WFNVGXBEWXBZPL-UHFFFAOYSA-N 0 0 124.143 0.557 10 0 ACAERN Nc1cc(O)ccc1C=O 95725038 169287243 /nfs/dbraw/zinc/28/72/43/169287243.db2.gz FAKHXBZDTOXGOS-UHFFFAOYSA-N 0 0 137.138 0.787 10 0 ACAERN Nc1cc(N)n([C@@H]2CCC[C@@H]2O)n1 54599797 169287264 /nfs/dbraw/zinc/28/72/64/169287264.db2.gz YXVPJKRGPJZDAF-RITPCOANSA-N 0 0 182.227 0.133 10 0 ACAERN Nc1cc(F)ccc1[C@H]([NH3+])C(=O)[O-] 72191060 169287292 /nfs/dbraw/zinc/28/72/92/169287292.db2.gz OBZDZEUBTXFOIL-ZETCQYMHSA-N 0 0 184.170 0.492 10 0 ACAERN Nc1cc(N)cc(C(=O)OCCO)c1 41047828 169287321 /nfs/dbraw/zinc/28/73/21/169287321.db2.gz XCGCFWJDQLVWJS-UHFFFAOYSA-N 0 0 196.206 0.000 10 0 ACAERN Nc1cc([C@@H]2CC[NH2+]C2)oc1C(=O)[O-] 82386022 169287399 /nfs/dbraw/zinc/28/73/99/169287399.db2.gz YQPWFRDBWKWWCB-RXMQYKEDSA-N 0 0 196.206 0.637 10 0 ACAERN Nc1cc(N)n([C@@H]2CCCC[C@@H]2O)n1 54600273 169287418 /nfs/dbraw/zinc/28/74/18/169287418.db2.gz XRPDGTPIWAURKF-RQJHMYQMSA-N 0 0 196.254 0.524 10 0 ACAERN Nc1cc(=S)c2nc[nH]c2[nH]1 5973833 169287498 /nfs/dbraw/zinc/28/74/98/169287498.db2.gz MBWUNHCZVPINCK-UHFFFAOYSA-N 0 0 166.209 0.829 10 0 ACAERN Nc1cc(N)c2ncoc2c1 90598101 169287518 /nfs/dbraw/zinc/28/75/18/169287518.db2.gz GQRKKORWAOWESW-UHFFFAOYSA-N 0 0 149.153 0.992 10 0 ACAERN Nc1cc(NC(=O)CO)ccc1F 36949453 169287555 /nfs/dbraw/zinc/28/75/55/169287555.db2.gz WYASDOGXGJGOII-UHFFFAOYSA-N 0 0 184.170 0.339 10 0 ACAERN Nc1cc(NC2CC2)nc(N)n1 45245720 169287572 /nfs/dbraw/zinc/28/75/72/169287572.db2.gz CKTZEFFCNOTJOP-UHFFFAOYSA-N 0 0 165.200 0.215 10 0 ACAERN Nc1cc([C@H]2CC[NH2+]C2)oc1C(=O)[O-] 82386023 169287612 /nfs/dbraw/zinc/28/76/12/169287612.db2.gz YQPWFRDBWKWWCB-YFKPBYRVSA-N 0 0 196.206 0.637 10 0 ACAERN Nc1cc(N)c2nccnc2c1 39134308 169287617 /nfs/dbraw/zinc/28/76/17/169287617.db2.gz ZAHKHGUSQBWDFQ-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1cc(N)n(-c2ccccn2)n1 40907124 169287618 /nfs/dbraw/zinc/28/76/18/169287618.db2.gz CARONCWOUNOONP-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN Nc1cc(O)cc2c1OCCC2=O 82397399 169287671 /nfs/dbraw/zinc/28/76/71/169287671.db2.gz FEUJCOSIRYFRQO-UHFFFAOYSA-N 0 0 179.175 0.940 10 0 ACAERN Nc1cc(N)n([C@@H]2CCCC[C@H]2O)n1 54600275 169287689 /nfs/dbraw/zinc/28/76/89/169287689.db2.gz XRPDGTPIWAURKF-RNFRBKRXSA-N 0 0 196.254 0.524 10 0 ACAERN Nc1cc(N)c2ocnc2c1 90598092 169287729 /nfs/dbraw/zinc/28/77/29/169287729.db2.gz JVFBYKDIGRBMGU-UHFFFAOYSA-N 0 0 149.153 0.992 10 0 ACAERN Nc1cc(=O)c2[nH]ccc2[nH]1 89221391 169287747 /nfs/dbraw/zinc/28/77/47/169287747.db2.gz SKLUJUOKHAHBOQ-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1cc(N)c2[nH]nc(N)c2c1 59156087 169287756 /nfs/dbraw/zinc/28/77/56/169287756.db2.gz YEMKWBWXEDYERK-UHFFFAOYSA-N 0 0 163.184 0.310 10 0 ACAERN Nc1cc(O)c2ncc(=O)[nH]c2c1 45823617 169287817 /nfs/dbraw/zinc/28/78/17/169287817.db2.gz FTEVFUYBMHZDEC-UHFFFAOYSA-N 0 0 177.163 0.211 10 0 ACAERN Nc1cc(OC2CC2)c(C(=O)[O-])c[nH+]1 95737385 169287831 /nfs/dbraw/zinc/28/78/31/169287831.db2.gz AIYCMSZNPMPWHN-UHFFFAOYSA-N 0 0 194.190 0.903 10 0 ACAERN Nc1cc(N)nc(Cl)n1 35576745 169287842 /nfs/dbraw/zinc/28/78/42/169287842.db2.gz LLMVVTRTVIMYAG-UHFFFAOYSA-N 0 0 144.565 0.294 10 0 ACAERN Nc1cc(NC(=O)CCO)ccc1F 34978138 169287924 /nfs/dbraw/zinc/28/79/24/169287924.db2.gz ZGFMKKOFBMZKFK-UHFFFAOYSA-N 0 0 198.197 0.729 10 0 ACAERN Nc1cc([C@H]([NH3+])C(=O)[O-])ccc1O 72191048 169287973 /nfs/dbraw/zinc/28/79/73/169287973.db2.gz PBCKKZZFWODUCP-ZETCQYMHSA-N 0 0 182.179 0.059 10 0 ACAERN Nc1cc(N)c(N)c(N)c1 34317659 169287982 /nfs/dbraw/zinc/28/79/82/169287982.db2.gz VVWINCXZUPKZBK-UHFFFAOYSA-N 0 0 138.174 0.015 10 0 ACAERN Nc1cc(O)c2cn[nH]c2c1 14983063 169287985 /nfs/dbraw/zinc/28/79/85/169287985.db2.gz JJNJRGFVSGGLKB-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1cc(=S)c2[nH]nnc2[nH]1 5605819 169288023 /nfs/dbraw/zinc/28/80/23/169288023.db2.gz HBDXPRDSYLQAGI-UHFFFAOYSA-N 0 0 167.197 0.224 10 0 ACAERN Nc1cc(N)n([C@H]2CCCC[C@H]2O)n1 54600276 169288117 /nfs/dbraw/zinc/28/81/17/169288117.db2.gz XRPDGTPIWAURKF-NKWVEPMBSA-N 0 0 196.254 0.524 10 0 ACAERN Nc1cc(N)c2c(c1)CCC(=O)N2 90658579 169288130 /nfs/dbraw/zinc/28/81/30/169288130.db2.gz IVJANXLZNTVIIU-UHFFFAOYSA-N 0 0 177.207 0.736 10 0 ACAERN Nc1cc(N)n([C@H]2CCCC[C@@H]2O)n1 54600274 169288180 /nfs/dbraw/zinc/28/81/80/169288180.db2.gz XRPDGTPIWAURKF-BQBZGAKWSA-N 0 0 196.254 0.524 10 0 ACAERN Nc1cc(N)c2c(c1)CCN2 104567218 169288184 /nfs/dbraw/zinc/28/81/84/169288184.db2.gz ZIUNIZBXNZSVQI-UHFFFAOYSA-N 0 0 149.197 0.819 10 0 ACAERN Nc1cc(N)c2n[nH]cc2c1 16678138 169288194 /nfs/dbraw/zinc/28/81/94/169288194.db2.gz JMBYNLZRCROMHI-UHFFFAOYSA-N 0 0 148.169 0.727 10 0 ACAERN Nc1cc2cccnc2[nH]c1=O 53993809 169288357 /nfs/dbraw/zinc/28/83/57/169288357.db2.gz UVAOFXQBLHZFCK-UHFFFAOYSA-N 0 0 161.164 0.505 10 0 ACAERN Nc1cc2c(=O)[nH]cnc2cc1O 35383443 169288376 /nfs/dbraw/zinc/28/83/76/169288376.db2.gz AEKHMWHEDFXEPV-UHFFFAOYSA-N 0 0 177.163 0.211 10 0 ACAERN Nc1cc2c(=O)nc[nH]c2s1 82402625 169288449 /nfs/dbraw/zinc/28/84/49/169288449.db2.gz JZOKJLBEHZFYEB-UHFFFAOYSA-N 0 0 167.193 0.567 10 0 ACAERN Nc1cc2c(cc1N)OCC2 199834397 169288463 /nfs/dbraw/zinc/28/84/63/169288463.db2.gz LUJBMAUGJCJBQV-UHFFFAOYSA-N 0 0 150.181 0.786 10 0 ACAERN Nc1cc2c(cc1F)OCC(=O)N2 38482147 169288476 /nfs/dbraw/zinc/28/84/76/169288476.db2.gz LWMAFJZTZAMNGG-UHFFFAOYSA-N 0 0 182.154 0.739 10 0 ACAERN Nc1cc2c(o1)C[NH2+]CC2 107109011 169288493 /nfs/dbraw/zinc/28/84/93/169288493.db2.gz OGYRUKFZABTWQQ-UHFFFAOYSA-N 0 0 138.170 0.508 10 0 ACAERN Nc1cc2c(s1)C(=O)NC2 107105702 169288514 /nfs/dbraw/zinc/28/85/14/169288514.db2.gz OFZCVCRGEDVUEK-UHFFFAOYSA-N 0 0 154.194 0.574 10 0 ACAERN Nc1cc2nccnc2cc1N 198655470 169288572 /nfs/dbraw/zinc/28/85/72/169288572.db2.gz RWPKRIMDOGTZCW-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1cc2n(c(=O)c1)CCC2 82408420 169288575 /nfs/dbraw/zinc/28/85/75/169288575.db2.gz BIGBRIWGFWUZGL-UHFFFAOYSA-N 0 0 150.181 0.377 10 0 ACAERN Nc1cc2ccc(=O)oc2cc1N 207663993 169288596 /nfs/dbraw/zinc/28/85/96/169288596.db2.gz UJSCAGMDLXUZHJ-UHFFFAOYSA-N 0 0 176.175 0.957 10 0 ACAERN Nc1cc2c(cc1O)NC(=O)CO2 35453542 169288599 /nfs/dbraw/zinc/28/85/99/169288599.db2.gz CTPZSAHJEIDKDC-UHFFFAOYSA-N 0 0 180.163 0.305 10 0 ACAERN Nc1cc2ccccc2c(=O)n1N 75565242 169288612 /nfs/dbraw/zinc/28/86/12/169288612.db2.gz NZPCKODBHWRBMT-UHFFFAOYSA-N 0 0 175.191 0.298 10 0 ACAERN Nc1cc2c([nH]1)C(=O)NCCC2 107103166 169288614 /nfs/dbraw/zinc/28/86/14/169288614.db2.gz ADWNGKAHQMTWRZ-UHFFFAOYSA-N 0 0 165.196 0.273 10 0 ACAERN Nc1cc2c(cn1)[C@@H](C(=O)[O-])CC2 145945762 169288616 /nfs/dbraw/zinc/28/86/16/169288616.db2.gz FRGOFDOWDRMINN-LURJTMIESA-N 0 0 178.191 0.778 10 0 ACAERN Nc1cc2nccnc2cn1 44832036 169288627 /nfs/dbraw/zinc/28/86/27/169288627.db2.gz LRYHJKILSRMGPC-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Nc1cc2nnnn2c2ccccc12 2551216 169288635 /nfs/dbraw/zinc/28/86/35/169288635.db2.gz BYWFVRTVCJPWAU-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN Nc1cc2c(cnn2N)cc1O 89197720 169288646 /nfs/dbraw/zinc/28/86/46/169288646.db2.gz VYYBDKYBPWDPQS-UHFFFAOYSA-N 0 0 164.168 0.038 10 0 ACAERN Nc1cc2c(=O)[nH]ccc2oc1=O 34413807 169288656 /nfs/dbraw/zinc/28/86/56/169288656.db2.gz DWEMKCMCUWGSHY-UHFFFAOYSA-N 0 0 178.147 0.064 10 0 ACAERN Nc1cc2c(o1)C[NH2+]CCC2 107106184 169288673 /nfs/dbraw/zinc/28/86/73/169288673.db2.gz USHHTCCUEYJMLR-UHFFFAOYSA-N 0 0 152.197 0.898 10 0 ACAERN Nc1cc2n(c1)CCC2=O 39078222 169288705 /nfs/dbraw/zinc/28/87/05/169288705.db2.gz ZDCIVWAKJKKECN-UHFFFAOYSA-N 0 0 136.154 0.657 10 0 ACAERN Nc1cc2c(s1)C(=O)NCC2 105718903 169288707 /nfs/dbraw/zinc/28/87/07/169288707.db2.gz WNNDZYHLASNEKZ-UHFFFAOYSA-N 0 0 168.221 0.616 10 0 ACAERN Nc1cc2c(oc1=O)CCC2=O 39058457 169288738 /nfs/dbraw/zinc/28/87/38/169288738.db2.gz KYIXSHIJGFLNFW-UHFFFAOYSA-N 0 0 165.148 0.351 10 0 ACAERN Nc1cc2ncc(=O)[nH]c2cc1N 45823641 169288766 /nfs/dbraw/zinc/28/87/66/169288766.db2.gz IKJHOHAXYWYDPK-UHFFFAOYSA-N 0 0 176.179 0.088 10 0 ACAERN Nc1cc2c(cc1CO)OCO2 95755934 169288770 /nfs/dbraw/zinc/28/87/70/169288770.db2.gz CSPUVZNRQVAYFI-UHFFFAOYSA-N 0 0 167.164 0.490 10 0 ACAERN Nc1cc2[nH]c(=O)[nH]c2cc1O 45238414 169288810 /nfs/dbraw/zinc/28/88/10/169288810.db2.gz COGBDQMRKAYMDJ-UHFFFAOYSA-N 0 0 165.152 0.144 10 0 ACAERN Nc1cc2c(oc1=O)CCC2 39118214 169288822 /nfs/dbraw/zinc/28/88/22/169288822.db2.gz SUPDHITWNDPDBR-UHFFFAOYSA-N 0 0 151.165 0.711 10 0 ACAERN Nc1cc2c(o1)C(=O)NCCC2 107102739 169288855 /nfs/dbraw/zinc/28/88/55/169288855.db2.gz DMKMZUDWABYZCX-UHFFFAOYSA-N 0 0 166.180 0.538 10 0 ACAERN Nc1cc2c(cc1N)C(=O)NC2 89211404 169288857 /nfs/dbraw/zinc/28/88/57/169288857.db2.gz KAXKHWQURACVTO-UHFFFAOYSA-N 0 0 163.180 0.094 10 0 ACAERN Nc1cc2c(o1)C(=O)NC2 107109050 169288859 /nfs/dbraw/zinc/28/88/59/169288859.db2.gz BSMTYVJVOXMTOT-UHFFFAOYSA-N 0 0 138.126 0.105 10 0 ACAERN Nc1cc2c(nn1)CCCC2 54930953 169288871 /nfs/dbraw/zinc/28/88/71/169288871.db2.gz JXHWPXSAAWSLLX-UHFFFAOYSA-N 0 0 149.197 0.938 10 0 ACAERN Nc1cc2c(o1)C(=O)NCC2 107106250 169288888 /nfs/dbraw/zinc/28/88/88/169288888.db2.gz CAGNBONZMMABHR-UHFFFAOYSA-N 0 0 152.153 0.148 10 0 ACAERN Nc1cc2[nH][nH]c(=O)c2cc1N 89197601 169288891 /nfs/dbraw/zinc/28/88/91/169288891.db2.gz RQWOUVSAFVGJQQ-UHFFFAOYSA-N 0 0 164.168 0.433 10 0 ACAERN Nc1cc2c(cc1F)NCC(=O)N2 39114282 169288898 /nfs/dbraw/zinc/28/88/98/169288898.db2.gz SOLCJVBZNLQVDE-UHFFFAOYSA-N 0 0 181.170 0.772 10 0 ACAERN Nc1cc2c(c(=O)[nH]1)CC=N2 100727430 169288963 /nfs/dbraw/zinc/28/89/63/169288963.db2.gz KJWXPLFEEZAZEE-UHFFFAOYSA-N 0 0 149.153 0.216 10 0 ACAERN Nc1cc2ccnn2c(=O)[nH]1 82408519 169288969 /nfs/dbraw/zinc/28/89/69/169288969.db2.gz QFPZYJQJLWHRBD-UHFFFAOYSA-N 0 0 150.141 0.017 10 0 ACAERN Nc1cc2c(cc1F)C(=O)NC2=O 145605382 169289004 /nfs/dbraw/zinc/28/90/04/169289004.db2.gz CQGAJPKHNCZSQP-UHFFFAOYSA-N 0 0 180.138 0.292 10 0 ACAERN Nc1cc2c3c(c1)[nH]c(=O)n3CCC2 83254058 169289040 /nfs/dbraw/zinc/28/90/40/169289040.db2.gz KZKGBPWCIUEHIQ-UHFFFAOYSA-N 0 0 189.218 0.858 10 0 ACAERN Nc1cc2c(cc1OCCO)OCO2 39090586 169289064 /nfs/dbraw/zinc/28/90/64/169289064.db2.gz OEUACZRWIBPKIJ-UHFFFAOYSA-N 0 0 197.190 0.369 10 0 ACAERN Nc1cc2n(c(=S)n1)NCN2 104481387 169289094 /nfs/dbraw/zinc/28/90/94/169289094.db2.gz HEAIGHUKDMEQAF-UHFFFAOYSA-N 0 0 169.213 0.121 10 0 ACAERN Nc1cc2c(o1)C[NH2+]C2 107109902 169289109 /nfs/dbraw/zinc/28/91/09/169289109.db2.gz FNNJFMODYANRDZ-UHFFFAOYSA-N 0 0 124.143 0.465 10 0 ACAERN Nc1cc2[nH]ncc2cc1C=O 82405132 169289119 /nfs/dbraw/zinc/28/91/19/169289119.db2.gz LXXDYDASAXRVMF-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1cc2c(nn1)SCC2 82407301 169289130 /nfs/dbraw/zinc/28/91/30/169289130.db2.gz WKNNXZDLVODGRB-UHFFFAOYSA-N 0 0 153.210 0.707 10 0 ACAERN Nc1cc2c(s1)NC(=O)C2 107105706 169289139 /nfs/dbraw/zinc/28/91/39/169289139.db2.gz OMMUMPMXZJCAFF-UHFFFAOYSA-N 0 0 154.194 0.825 10 0 ACAERN Nc1cc2nccnn2c(=S)n1 26506225 169289157 /nfs/dbraw/zinc/28/91/57/169289157.db2.gz COTYUPRUPGEMDM-UHFFFAOYSA-N 0 0 179.208 0.436 10 0 ACAERN Nc1cc2c(cnn2O)cc1O 89197706 169289168 /nfs/dbraw/zinc/28/91/68/169289168.db2.gz NAGHTYIZAYBDOC-UHFFFAOYSA-N 0 0 165.152 0.561 10 0 ACAERN Nc1cc2nc[nH]c(=O)c2cc1N 35383225 169289181 /nfs/dbraw/zinc/28/91/81/169289181.db2.gz CTFHDGYTIIWEKG-UHFFFAOYSA-N 0 0 176.179 0.088 10 0 ACAERN Nc1cc2cnoc2cn1 18551805 169289207 /nfs/dbraw/zinc/28/92/07/169289207.db2.gz VFVPAOAGKZBHTG-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Nc1cc2c(cn1)[C@H](C(=O)[O-])CC2 145945552 169289232 /nfs/dbraw/zinc/28/92/32/169289232.db2.gz FRGOFDOWDRMINN-ZCFIWIBFSA-N 0 0 178.191 0.778 10 0 ACAERN Nc1cc2nonc2cc1F 39088540 169289373 /nfs/dbraw/zinc/28/93/73/169289373.db2.gz GPOOLCASANIAKV-UHFFFAOYSA-N 0 0 153.116 0.944 10 0 ACAERN Nc1cc2c(cc1[S-])NC(=O)CO2 35453643 169289403 /nfs/dbraw/zinc/28/94/03/169289403.db2.gz LCMFPULKGJEOIH-UHFFFAOYSA-N 0 0 196.231 0.888 10 0 ACAERN Nc1cc2c(cc1N)[S@](=O)CN2 98091493 169289424 /nfs/dbraw/zinc/28/94/24/169289424.db2.gz WUSMTSNQQVTSLD-LBPRGKRZSA-N 0 0 183.236 0.342 10 0 ACAERN Nc1cc2ncccc2nc1N 39135604 169289469 /nfs/dbraw/zinc/28/94/69/169289469.db2.gz UQXKSHQOGRBLPO-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1cc2cnn(O)c2cc1N 89197681 169289474 /nfs/dbraw/zinc/28/94/74/169289474.db2.gz LCLGZKNHXNXCRF-UHFFFAOYSA-N 0 0 164.168 0.438 10 0 ACAERN Nc1cc2c(cc1CCCO)OCO2 39039246 169289478 /nfs/dbraw/zinc/28/94/78/169289478.db2.gz CXAQTSLSWPNTTN-UHFFFAOYSA-N 0 0 195.218 0.922 10 0 ACAERN Nc1cc2c(cc1N)[S@@](=O)CN2 98091492 169289499 /nfs/dbraw/zinc/28/94/99/169289499.db2.gz WUSMTSNQQVTSLD-GFCCVEGCSA-N 0 0 183.236 0.342 10 0 ACAERN Nc1cc2c(oc1=O)CCCC2=O 35023770 169289502 /nfs/dbraw/zinc/28/95/02/169289502.db2.gz HJEXFHZMBZFJRB-UHFFFAOYSA-N 0 0 179.175 0.741 10 0 ACAERN Nc1cc2c(cc1N)C(=O)CC2 39136079 169289529 /nfs/dbraw/zinc/28/95/29/169289529.db2.gz QHYJCZDSIJMDHU-UHFFFAOYSA-N 0 0 162.192 0.980 10 0 ACAERN Nc1cc2n(c(=O)c1)CCCC2 82404324 169289537 /nfs/dbraw/zinc/28/95/37/169289537.db2.gz QSFABMPBMXHVCU-UHFFFAOYSA-N 0 0 164.208 0.767 10 0 ACAERN Nc1ccc(-n2cnnc2)c(F)c1 54405080 169289611 /nfs/dbraw/zinc/28/96/11/169289611.db2.gz ZVTKUJJFKYHKNW-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1ccc(=O)c2ns[nH]c1-2 100453611 169289638 /nfs/dbraw/zinc/28/96/38/169289638.db2.gz VZLTVNATOBGUQK-UHFFFAOYSA-N 0 0 167.193 0.518 10 0 ACAERN Nc1ccc(-c2nc(N)n[nH]2)c(O)c1 41050733 169289660 /nfs/dbraw/zinc/28/96/60/169289660.db2.gz HYRAAZPCQDXETM-UHFFFAOYSA-N 0 0 191.194 0.342 10 0 ACAERN Nc1ccc(=O)n2c1CCC2 95931446 169289738 /nfs/dbraw/zinc/28/97/38/169289738.db2.gz KUQCCAQOVJTOLG-UHFFFAOYSA-N 0 0 150.181 0.377 10 0 ACAERN Nc1ccc(=O)n(CCCCO)c1 43445724 169289744 /nfs/dbraw/zinc/28/97/44/169289744.db2.gz CUMSPIBVWXHEBQ-UHFFFAOYSA-N 0 0 182.223 0.203 10 0 ACAERN Nc1ccc(-n2ccnc2)nc1N 38760609 169289752 /nfs/dbraw/zinc/28/97/52/169289752.db2.gz IYXZCEGDYQTLHS-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN Nc1cc2snnc2c(N)n1 31749623 169289763 /nfs/dbraw/zinc/28/97/63/169289763.db2.gz QBQITRIJXNGARC-UHFFFAOYSA-N 0 0 167.197 0.251 10 0 ACAERN Nc1ccc(-n2cnnn2)cc1F 82655579 169289819 /nfs/dbraw/zinc/28/98/19/169289819.db2.gz DOMICHKQMUMEKN-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN Nc1ccc(-c2nnc(N)o2)cc1 5420737 169289890 /nfs/dbraw/zinc/28/98/90/169289890.db2.gz ZJEPWLWCQAOSQS-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN Nc1ccc(-n2cncn2)cc1F 82655572 169289921 /nfs/dbraw/zinc/28/99/21/169289921.db2.gz NSJCEPRXUWWNOB-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1ccc(-n2ccnn2)nc1 22143742 169289953 /nfs/dbraw/zinc/28/99/53/169289953.db2.gz XYWQMVNIEKCVME-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccc(Br)c[n+]1[O-] 5426309 169289958 /nfs/dbraw/zinc/28/99/58/169289958.db2.gz FUSUXVPRJOJIGI-UHFFFAOYSA-N 0 0 189.012 0.665 10 0 ACAERN Nc1ccc(=O)n2ccccc12 34132900 169290056 /nfs/dbraw/zinc/29/00/56/169290056.db2.gz DFUVSUMMCOHSPM-UHFFFAOYSA-N 0 0 160.176 0.882 10 0 ACAERN Nc1cc[n+]([O-])c2c1CCC2 39048533 169290065 /nfs/dbraw/zinc/29/00/65/169290065.db2.gz NWKQSWDDIZDDMO-UHFFFAOYSA-N 0 0 150.181 0.391 10 0 ACAERN Nc1ccc(-n2cccc2)nn1 59339376 169290125 /nfs/dbraw/zinc/29/01/25/169290125.db2.gz CPAPJHDDUGCGLD-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1ccc(-n2ccnn2)c(F)c1 82655577 169290133 /nfs/dbraw/zinc/29/01/33/169290133.db2.gz USMGJPQGZXFYDT-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1ccc(-n2ccccc2=O)cn1 72193006 169290147 /nfs/dbraw/zinc/29/01/47/169290147.db2.gz DGWJBVUZRPJEHQ-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN Nc1ccc(-c2cc(N)n[nH]2)cn1 75879915 169290243 /nfs/dbraw/zinc/29/02/43/169290243.db2.gz FRJSTGDHTYCSJN-UHFFFAOYSA-N 0 0 175.195 0.636 10 0 ACAERN Nc1ccc(-n2cnnc2)cn1 61680648 169290247 /nfs/dbraw/zinc/29/02/47/169290247.db2.gz HMLIGMCKXCBLEQ-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccc(-c2cncnc2)nn1 72204681 169290257 /nfs/dbraw/zinc/29/02/57/169290257.db2.gz GSOJJZDPHNCYID-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1ccc(-c2nc[nH]n2)c(O)c1 42041042 169290259 /nfs/dbraw/zinc/29/02/59/169290259.db2.gz WMQMYHJFPLMNID-UHFFFAOYSA-N 0 0 176.179 0.760 10 0 ACAERN Nc1ccc(-c2cnnc(N)n2)cc1 21953372 169290275 /nfs/dbraw/zinc/29/02/75/169290275.db2.gz VNIRJGVKAPUQLE-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ccc(-c2nc[nH]n2)cn1 63216318 169290285 /nfs/dbraw/zinc/29/02/85/169290285.db2.gz LSVWXACDYNVYJR-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1ccc(-c2nc[nH]n2)cc1O 42040771 169290319 /nfs/dbraw/zinc/29/03/19/169290319.db2.gz QXHBLPWAYAMMSZ-UHFFFAOYSA-N 0 0 176.179 0.760 10 0 ACAERN Nc1ccc(-n2ccnn2)cc1F 82655576 169290368 /nfs/dbraw/zinc/29/03/68/169290368.db2.gz NMPUAOPWNLOCGU-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1ccc(-n2cnnc2)cc1F 82655573 169290403 /nfs/dbraw/zinc/29/04/03/169290403.db2.gz SHNNXSJDUZVURW-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1cc2ocncc-2c1N 39048350 169290437 /nfs/dbraw/zinc/29/04/37/169290437.db2.gz AHDQFDLMCLDKQQ-UHFFFAOYSA-N 0 0 149.153 0.944 10 0 ACAERN Nc1ccc(=O)n(CCCCCO)c1 51021234 169290494 /nfs/dbraw/zinc/29/04/94/169290494.db2.gz BPKAURUXSIVIDZ-UHFFFAOYSA-N 0 0 196.250 0.593 10 0 ACAERN Nc1ccc(-n2cnnn2)cc1Cl 82655780 169290500 /nfs/dbraw/zinc/29/05/00/169290500.db2.gz CDAHJWIMVXWBRL-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1ccc(-n2cccn2)nn1 72192535 169290540 /nfs/dbraw/zinc/29/05/40/169290540.db2.gz ZMJSFDWCHFHUEO-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccc(-c2cnc(N)nc2)nn1 72204679 169290549 /nfs/dbraw/zinc/29/05/49/169290549.db2.gz GTLAECVPEBCDSI-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN Nc1ccc(=O)n2c1CCCC2 95931445 169290552 /nfs/dbraw/zinc/29/05/52/169290552.db2.gz BJOWKLAUAHGZTG-UHFFFAOYSA-N 0 0 164.208 0.767 10 0 ACAERN Nc1ccc(-c2noc(CO)n2)cc1 37731428 169290603 /nfs/dbraw/zinc/29/06/03/169290603.db2.gz UYWPVMNYSDCXFL-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN Nc1ccc(-c2cnc(N)nc2)cn1 44121288 169290623 /nfs/dbraw/zinc/29/06/23/169290623.db2.gz GNPVTUKKEQCFPH-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ccc(C=O)[nH]1 39118334 169290853 /nfs/dbraw/zinc/29/08/53/169290853.db2.gz KJVGAHIZFZNPFB-UHFFFAOYSA-N 0 0 110.116 0.409 10 0 ACAERN Nc1ccc(C(=O)NCCO)c(F)c1 43570716 169290855 /nfs/dbraw/zinc/29/08/55/169290855.db2.gz MJHPBDUTFQVFRQ-UHFFFAOYSA-N 0 0 198.197 0.130 10 0 ACAERN Nc1ccc(C=O)o1 39118448 169290933 /nfs/dbraw/zinc/29/09/33/169290933.db2.gz BOXPJJSKTDQEQI-UHFFFAOYSA-N 0 0 111.100 0.674 10 0 ACAERN Nc1ccc(C(=O)Nc2nc[nH]n2)o1 105516493 169290947 /nfs/dbraw/zinc/29/09/47/169290947.db2.gz LFYLELRLQFCQEL-UHFFFAOYSA-N 0 0 193.166 0.232 10 0 ACAERN Nc1ccc(CCCO)cn1 164104014 169290987 /nfs/dbraw/zinc/29/09/87/169290987.db2.gz HCKCWQBSIISFMQ-UHFFFAOYSA-N 0 0 152.197 0.589 10 0 ACAERN Nc1ccc(C(=O)NC2COC2)cc1 8699813 169290999 /nfs/dbraw/zinc/29/09/99/169290999.db2.gz WVCXDBAKGRFXCC-UHFFFAOYSA-N 0 0 192.218 0.397 10 0 ACAERN Nc1ccc(CCO)cc1F 39088611 169291047 /nfs/dbraw/zinc/29/10/47/169291047.db2.gz APQAUFXEVNSGNC-UHFFFAOYSA-N 0 0 155.172 0.943 10 0 ACAERN Nc1ccc(CN2CCCC2=O)cn1 50818358 169291099 /nfs/dbraw/zinc/29/10/99/169291099.db2.gz PSHICJQCOTUEQW-UHFFFAOYSA-N 0 0 191.234 0.786 10 0 ACAERN Nc1ccc(C(=O)NC2CC2)c(N)c1 40292271 169291160 /nfs/dbraw/zinc/29/11/60/169291160.db2.gz RSBPWZPMBBNJME-UHFFFAOYSA-N 0 0 191.234 0.743 10 0 ACAERN Nc1ccc(C(=O)N2CCCC2)nn1 50696845 169291189 /nfs/dbraw/zinc/29/11/89/169291189.db2.gz SNOCFJCYYYSKED-UHFFFAOYSA-N 0 0 192.222 0.295 10 0 ACAERN Nc1ccc(CN2CCOC2=O)cn1 50829243 169291244 /nfs/dbraw/zinc/29/12/44/169291244.db2.gz ZZLXKJDOIUCESU-UHFFFAOYSA-N 0 0 193.206 0.616 10 0 ACAERN Nc1ccc(-c2nc(O)c[nH]2)cc1 19414001 169291247 /nfs/dbraw/zinc/29/12/47/169291247.db2.gz IKGNRIFIBAPADB-UHFFFAOYSA-N 0 0 175.191 0.145 10 0 ACAERN Nc1ccc(C(=O)NC2CCC2)nn1 52215224 169291268 /nfs/dbraw/zinc/29/12/68/169291268.db2.gz RBFANJIXTIOXLF-UHFFFAOYSA-N 0 0 192.222 0.341 10 0 ACAERN Nc1ccc(CCO)c(CO)c1 75555140 169291285 /nfs/dbraw/zinc/29/12/85/169291285.db2.gz BFTTUBDBHAJXHS-UHFFFAOYSA-N 0 0 167.208 0.296 10 0 ACAERN Nc1ccc(C(=O)N2CCOCC2)o1 105515917 169291303 /nfs/dbraw/zinc/29/13/03/169291303.db2.gz VIBIUVMKUDCLSR-UHFFFAOYSA-N 0 0 196.206 0.334 10 0 ACAERN Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1F 76160862 169291327 /nfs/dbraw/zinc/29/13/27/169291327.db2.gz UUDLEJZCHHMENY-MRVPVSSYSA-N 0 0 198.197 0.362 10 0 ACAERN Nc1ccc(C(=O)OCCO)cc1 35822610 169291362 /nfs/dbraw/zinc/29/13/62/169291362.db2.gz JVLRDGKWQRUKMB-UHFFFAOYSA-N 0 0 181.191 0.418 10 0 ACAERN Nc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1F 76160860 169291391 /nfs/dbraw/zinc/29/13/91/169291391.db2.gz UUDLEJZCHHMENY-QMMMGPOBSA-N 0 0 198.197 0.362 10 0 ACAERN Nc1ccc(C=O)nc1C=O 95773411 169291394 /nfs/dbraw/zinc/29/13/94/169291394.db2.gz FZQXLEWYYRCPJX-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1ccc(C(=O)NC2CC2)o1 105515673 169291405 /nfs/dbraw/zinc/29/14/05/169291405.db2.gz GSDIKPDGXSVUEX-UHFFFAOYSA-N 0 0 166.180 0.754 10 0 ACAERN Nc1ccc(C2CC2)[nH]c1=O 82840391 169291451 /nfs/dbraw/zinc/29/14/51/169291451.db2.gz PKIVEZOBEXVPFD-UHFFFAOYSA-N 0 0 150.181 0.835 10 0 ACAERN Nc1ccc(C2OCCO2)cn1 95762301 169291552 /nfs/dbraw/zinc/29/15/52/169291552.db2.gz JJEWGAPCCIBROG-UHFFFAOYSA-N 0 0 166.180 0.709 10 0 ACAERN Nc1ccc(CCO)c(O)c1 39059480 169291560 /nfs/dbraw/zinc/29/15/60/169291560.db2.gz XRABCWVVYOLXGX-UHFFFAOYSA-N 0 0 153.181 0.509 10 0 ACAERN Nc1ccc(C(=O)NCC2CC2)nn1 50698041 169291666 /nfs/dbraw/zinc/29/16/66/169291666.db2.gz HOVUJAGYGMUEKB-UHFFFAOYSA-N 0 0 192.222 0.199 10 0 ACAERN Nc1ccc(C(=O)OCCO)c(N)c1 41047816 169291675 /nfs/dbraw/zinc/29/16/75/169291675.db2.gz KFVZFJRDKIHVFG-UHFFFAOYSA-N 0 0 196.206 0.000 10 0 ACAERN Nc1ccc(C=O)c(O)c1 81914791 169291814 /nfs/dbraw/zinc/29/18/14/169291814.db2.gz PHQPPUMEXCUXDN-UHFFFAOYSA-N 0 0 137.138 0.787 10 0 in-vitro ACAERN Nc1ccc(C(=O)NCCO)cc1F 54405378 169291881 /nfs/dbraw/zinc/29/18/81/169291881.db2.gz QQWUSTDAVXDPKS-UHFFFAOYSA-N 0 0 198.197 0.130 10 0 ACAERN Nc1ccc(C(F)(F)F)c[n+]1[O-] 90469519 169291922 /nfs/dbraw/zinc/29/19/22/169291922.db2.gz QWOWYDWXHGFXBF-UHFFFAOYSA-N 0 0 178.113 0.921 10 0 ACAERN Nc1ccc(F)cc1N1CC[C@H](O)C1 61709435 169292109 /nfs/dbraw/zinc/29/21/09/169292109.db2.gz BPDXTYHQULXRQI-QMMMGPOBSA-N 0 0 196.225 0.979 10 0 ACAERN Nc1ccc(Cl)c[n+]1[O-] 5426316 169292113 /nfs/dbraw/zinc/29/21/13/169292113.db2.gz QEQQNLDRRQPJPG-UHFFFAOYSA-N 0 0 144.561 0.556 10 0 ACAERN Nc1ccc(F)cc1C[C@@H]([NH3+])C(=O)[O-] 39280981 169292117 /nfs/dbraw/zinc/29/21/17/169292117.db2.gz QBYSIDZVTCDJSV-MRVPVSSYSA-N 0 0 198.197 0.362 10 0 ACAERN Nc1ccc(N)c(C=O)n1 95773419 169292142 /nfs/dbraw/zinc/29/21/42/169292142.db2.gz NDONQDQOXILSQL-UHFFFAOYSA-N 0 0 137.142 0.059 10 0 ACAERN Nc1ccc(F)cc1NCCO 52119372 169292154 /nfs/dbraw/zinc/29/21/54/169292154.db2.gz AVWVSZAKTJSCFM-UHFFFAOYSA-N 0 0 170.187 0.812 10 0 ACAERN Nc1ccc(N)c2nonc12 1507328 169292169 /nfs/dbraw/zinc/29/21/69/169292169.db2.gz QJPAUBXNKLEOLN-UHFFFAOYSA-N 0 0 150.141 0.387 10 0 ACAERN Nc1ccc(N2CCC[C@@H]2CO)nc1 42433974 169292183 /nfs/dbraw/zinc/29/21/83/169292183.db2.gz NPEABEHHFSHQHH-SECBINFHSA-N 0 0 193.250 0.625 10 0 ACAERN Nc1ccc(O)c(C=O)n1 95774027 169292246 /nfs/dbraw/zinc/29/22/46/169292246.db2.gz FPSYHPOXAGGSAO-UHFFFAOYSA-N 0 0 138.126 0.182 10 0 ACAERN Nc1ccc(OCCO)c(F)c1 20474954 169292269 /nfs/dbraw/zinc/29/22/69/169292269.db2.gz JDOCQFUZZRZPEC-UHFFFAOYSA-N 0 0 171.171 0.779 10 0 ACAERN Nc1ccc(NCCO)c(F)c1 20474885 169292291 /nfs/dbraw/zinc/29/22/91/169292291.db2.gz MOGCNTACESUZHZ-UHFFFAOYSA-N 0 0 170.187 0.812 10 0 in-vitro ACAERN Nc1ccc(NCCO)c(N)c1 3895006 169292318 /nfs/dbraw/zinc/29/23/18/169292318.db2.gz BVRQFSKWOIZLGR-UHFFFAOYSA-N 0 0 167.212 0.255 10 0 ACAERN Nc1ccc(N2CC[C@H](O)C2)cn1 61709363 169292325 /nfs/dbraw/zinc/29/23/25/169292325.db2.gz FIBWPOGUCLIZFA-QMMMGPOBSA-N 0 0 179.223 0.235 10 0 ACAERN Nc1ccc(NC(=O)NC2CC2)cn1 61680640 169292331 /nfs/dbraw/zinc/29/23/31/169292331.db2.gz XXDAYDFUZYUFEM-UHFFFAOYSA-N 0 0 192.222 0.948 10 0 ACAERN Nc1ccc(O)c(-c2nc[nH]n2)c1 253564462 169292352 /nfs/dbraw/zinc/29/23/52/169292352.db2.gz GNVFDYDWBOWZLX-UHFFFAOYSA-N 0 0 176.179 0.760 10 0 ACAERN Nc1ccc(OCCCO)nc1 36925296 169292358 /nfs/dbraw/zinc/29/23/58/169292358.db2.gz GWLSCWZNMNWIND-UHFFFAOYSA-N 0 0 168.196 0.425 10 0 ACAERN Nc1ccc(NCc2cc[nH]n2)nc1 41014509 169292381 /nfs/dbraw/zinc/29/23/81/169292381.db2.gz WVZBFDUPHRSPGL-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1ccc(N2CCC[C@H]2CO)cn1 42433919 169292387 /nfs/dbraw/zinc/29/23/87/169292387.db2.gz YFPBDQKWENRGKL-VIFPVBQESA-N 0 0 193.250 0.625 10 0 ACAERN Nc1ccc([O-])c2[nH+]c[nH]c12 34599025 169292396 /nfs/dbraw/zinc/29/23/96/169292396.db2.gz TVVVGHPCIPDDKO-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1ccc(O)c2nsnc12 6091616 169292410 /nfs/dbraw/zinc/29/24/10/169292410.db2.gz XQYKSXXFMBXUMZ-UHFFFAOYSA-N 0 0 167.193 0.979 10 0 ACAERN Nc1ccc(N2CCNC2=O)nc1 71478732 169292430 /nfs/dbraw/zinc/29/24/30/169292430.db2.gz DNPDCJCLUFUUAE-UHFFFAOYSA-N 0 0 178.195 0.193 10 0 ACAERN Nc1ccc(NCCCO)cn1 19953052 169292436 /nfs/dbraw/zinc/29/24/36/169292436.db2.gz KCBDXPNTGAMSLG-UHFFFAOYSA-N 0 0 167.212 0.458 10 0 ACAERN Nc1ccc(N2CCCOCC2)cn1 61916859 169292458 /nfs/dbraw/zinc/29/24/58/169292458.db2.gz BTAGVYXZINHFMK-UHFFFAOYSA-N 0 0 193.250 0.891 10 0 ACAERN Nc1ccc(N2CCC[C@H]2CO)nc1 42433975 169292510 /nfs/dbraw/zinc/29/25/10/169292510.db2.gz NPEABEHHFSHQHH-VIFPVBQESA-N 0 0 193.250 0.625 10 0 ACAERN Nc1ccc(NCc2cn[nH]c2)cn1 42358505 169292522 /nfs/dbraw/zinc/29/25/22/169292522.db2.gz KWULPFKUSUVCFD-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1ccc(O)c(-n2cnnc2)c1 66111172 169292567 /nfs/dbraw/zinc/29/25/67/169292567.db2.gz OARTWCKIZIXWFO-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN Nc1ccc(O)ccc1=O 5784849 169292583 /nfs/dbraw/zinc/29/25/83/169292583.db2.gz QKOVJISUUDJORQ-UHFFFAOYSA-N 0 0 137.138 0.335 10 0 ACAERN Nc1ccc(N2CCC[C@@H]2CO)cn1 42433918 169292621 /nfs/dbraw/zinc/29/26/21/169292621.db2.gz YFPBDQKWENRGKL-SECBINFHSA-N 0 0 193.250 0.625 10 0 ACAERN Nc1ccc(NCCO)c2nonc12 35675455 169292642 /nfs/dbraw/zinc/29/26/42/169292642.db2.gz WOWPFPABQYJBAP-UHFFFAOYSA-N 0 0 194.194 0.209 10 0 ACAERN Nc1ccc(NCc2cn[nH]c2)nc1 42358454 169292671 /nfs/dbraw/zinc/29/26/71/169292671.db2.gz FRKGHKLDBCEUPT-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1ccc(NCCOCCO)cn1 19952884 169292725 /nfs/dbraw/zinc/29/27/25/169292725.db2.gz WESPMLODRZFPQV-UHFFFAOYSA-N 0 0 197.238 0.085 10 0 ACAERN Nc1ccc(OCCO)c2nonc12 35675948 169292823 /nfs/dbraw/zinc/29/28/23/169292823.db2.gz YKIBFBCLJRPIGY-UHFFFAOYSA-N 0 0 195.178 0.176 10 0 ACAERN Nc1ccc(O)cc1[C@H]([NH3+])C(=O)[O-] 72191047 169292885 /nfs/dbraw/zinc/29/28/85/169292885.db2.gz FOZSFRKWOFTJAF-ZETCQYMHSA-N 0 0 182.179 0.059 10 0 ACAERN Nc1ccc(O)c(C(=O)OCCO)c1 39084438 169292913 /nfs/dbraw/zinc/29/29/13/169292913.db2.gz JDMLJWUVKYHQPV-UHFFFAOYSA-N 0 0 197.190 0.124 10 0 ACAERN Nc1ccc(O)c(N)c1O 2379560 169292978 /nfs/dbraw/zinc/29/29/78/169292978.db2.gz RWAOPZVGICHCOI-UHFFFAOYSA-N 0 0 140.142 0.262 10 0 ACAERN Nc1ccc(N2CCCOCC2)nc1 61916835 169293016 /nfs/dbraw/zinc/29/30/16/169293016.db2.gz RLFGCISGXIHVRM-UHFFFAOYSA-N 0 0 193.250 0.891 10 0 ACAERN Nc1ccc(NCCO)cn1 19953057 169293032 /nfs/dbraw/zinc/29/30/32/169293032.db2.gz VTCSJYIKUDNVRN-UHFFFAOYSA-N 0 0 153.185 0.068 10 0 ACAERN Nc1ccc(N2CCOC2=O)cn1 61680649 169293102 /nfs/dbraw/zinc/29/31/02/169293102.db2.gz RVTAVCFAMLELRQ-UHFFFAOYSA-N 0 0 179.179 0.620 10 0 ACAERN Nc1ccc(O)cc1C=O 34516261 169293121 /nfs/dbraw/zinc/29/31/21/169293121.db2.gz HLKBCNCHTMFWAG-UHFFFAOYSA-N 0 0 137.138 0.787 10 0 ACAERN Nc1ccc(N2CCNC2=O)cc1F 82655772 169293122 /nfs/dbraw/zinc/29/31/22/169293122.db2.gz TWQNUPXNTQXIHX-UHFFFAOYSA-N 0 0 195.197 0.938 10 0 ACAERN Nc1ccc(N2CCNC2=O)c(F)c1 43474310 169293133 /nfs/dbraw/zinc/29/31/33/169293133.db2.gz OAJRVAYPIVISEN-UHFFFAOYSA-N 0 0 195.197 0.938 10 0 ACAERN Nc1ccc([O-])c2[nH+]cc[n+]([O-])c12 167239087 169293153 /nfs/dbraw/zinc/29/31/53/169293153.db2.gz HAEVFVRIVIGSMO-UHFFFAOYSA-N 0 0 177.163 0.156 10 0 ACAERN Nc1ccc(OC2CCC2)nn1 72192534 169293158 /nfs/dbraw/zinc/29/31/58/169293158.db2.gz SHYQKSAWLYPMGX-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN Nc1ccc(NCc2cc[nH]n2)cn1 41014270 169293163 /nfs/dbraw/zinc/29/31/63/169293163.db2.gz IZXJAYLULWSDDX-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1ccc(O)c2c1CCN2 39048535 169293168 /nfs/dbraw/zinc/29/31/68/169293168.db2.gz OCHAQTCASLOPQY-UHFFFAOYSA-N 0 0 150.181 0.942 10 0 ACAERN Nc1ccc(NC=O)nc1 90676705 169293172 /nfs/dbraw/zinc/29/31/72/169293172.db2.gz IIVURCLDNOVARV-UHFFFAOYSA-N 0 0 137.142 0.232 10 0 ACAERN Nc1ccc(N2CCNC2=O)cn1 61680650 169293178 /nfs/dbraw/zinc/29/31/78/169293178.db2.gz UJELGXPHKPYJFJ-UHFFFAOYSA-N 0 0 178.195 0.193 10 0 ACAERN Nc1ccc(OCCO)cc1F 44421980 169293190 /nfs/dbraw/zinc/29/31/90/169293190.db2.gz TZWDRGOQBWZHHK-UHFFFAOYSA-N 0 0 171.171 0.779 10 0 ACAERN Nc1ccc(O)c2c1cnn2O 89196354 169293205 /nfs/dbraw/zinc/29/32/05/169293205.db2.gz RWDPZJVJVBTSIS-UHFFFAOYSA-N 0 0 165.152 0.561 10 0 ACAERN Nc1ccc(NCCOCCO)nc1 19961644 169293235 /nfs/dbraw/zinc/29/32/35/169293235.db2.gz KRSAMNNHEKSKBE-UHFFFAOYSA-N 0 0 197.238 0.085 10 0 ACAERN Nc1ccc(N2CC[C@@H](O)C2)cn1 61709364 169293252 /nfs/dbraw/zinc/29/32/52/169293252.db2.gz FIBWPOGUCLIZFA-MRVPVSSYSA-N 0 0 179.223 0.235 10 0 ACAERN Nc1ccc(NCCO)nc1 19952819 169293292 /nfs/dbraw/zinc/29/32/92/169293292.db2.gz VUGGTQQTXVXDTG-UHFFFAOYSA-N 0 0 153.185 0.068 10 0 ACAERN Nc1ccc(O)c(C=O)c1 38788649 169293315 /nfs/dbraw/zinc/29/33/15/169293315.db2.gz BHLZAJPXLXRFAO-UHFFFAOYSA-N 0 0 137.138 0.787 10 0 in-vitro ACAERN Nc1ccc([C@H](O)CO)cc1 51325309 169293473 /nfs/dbraw/zinc/29/34/73/169293473.db2.gz ANIQOFHUNWJCPJ-MRVPVSSYSA-N 0 0 153.181 0.295 10 0 ACAERN Nc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 2586190 169293557 /nfs/dbraw/zinc/29/35/57/169293557.db2.gz YWKPIKBGUYBQKR-MRVPVSSYSA-N 0 0 180.207 0.743 10 0 ACAERN Nc1ccc([C@@H]([NH3+])C(=O)[O-])cc1F 76135423 169293616 /nfs/dbraw/zinc/29/36/16/169293616.db2.gz JQJCUORWWYZBCC-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN Nc1ccc([C@H]([NH3+])C(=O)[O-])c(F)c1 72191058 169293661 /nfs/dbraw/zinc/29/36/61/169293661.db2.gz ZCGPCZFXACYUFE-ZETCQYMHSA-N 0 0 184.170 0.492 10 0 ACAERN Nc1ccc([C@@H]2CNC2=O)cc1 82319104 169293673 /nfs/dbraw/zinc/29/36/73/169293673.db2.gz HIRMHJDSNRZEKB-QMMMGPOBSA-N 0 0 162.192 0.482 10 0 ACAERN Nc1ccc([C@@H]2CNC(=O)CO2)cc1 82530560 169293696 /nfs/dbraw/zinc/29/36/96/169293696.db2.gz QMVHFRMIEJDIBA-VIFPVBQESA-N 0 0 192.218 0.456 10 0 ACAERN Nc1ccc([C@@H]2OCCNC2=O)cc1 83254588 169293713 /nfs/dbraw/zinc/29/37/13/169293713.db2.gz ZYMJRAXHBRKJBL-VIFPVBQESA-N 0 0 192.218 0.456 10 0 ACAERN Nc1ccc([C@H]2COCCN2)cn1 76136622 169293823 /nfs/dbraw/zinc/29/38/23/169293823.db2.gz RGOHUFWMAQUZHX-MRVPVSSYSA-N 0 0 179.223 0.325 10 0 ACAERN Nc1ccc(Sc2nc[nH]n2)nc1 19845527 169293835 /nfs/dbraw/zinc/29/38/35/169293835.db2.gz JUFOOELITOOGMZ-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1ccc([C@H]2CNC(=O)CO2)cc1 82530561 169293843 /nfs/dbraw/zinc/29/38/43/169293843.db2.gz QMVHFRMIEJDIBA-SECBINFHSA-N 0 0 192.218 0.456 10 0 ACAERN Nc1ccc(SCCO)nc1 19951696 169293866 /nfs/dbraw/zinc/29/38/66/169293866.db2.gz MZURIURWHQSBMR-UHFFFAOYSA-N 0 0 170.237 0.748 10 0 ACAERN Nc1ccc([C@H](N)c2nnco2)cc1 83341547 169293925 /nfs/dbraw/zinc/29/39/25/169293925.db2.gz YHRYWJQPRHKPCX-QMMMGPOBSA-N 0 0 190.206 0.700 10 0 ACAERN Nc1ccc(SCCO)cn1 37117017 169293950 /nfs/dbraw/zinc/29/39/50/169293950.db2.gz HENYYXOHOHCOOG-UHFFFAOYSA-N 0 0 170.237 0.748 10 0 ACAERN Nc1ccc([C@@H]2CC=NNC2=O)cc1 75579110 169293989 /nfs/dbraw/zinc/29/39/89/169293989.db2.gz OBYKGXDBMPAOHY-VIFPVBQESA-N 0 0 189.218 0.858 10 0 ACAERN Nc1ccc([C@H]2CC=NNC2=O)cc1 75579112 169293997 /nfs/dbraw/zinc/29/39/97/169293997.db2.gz OBYKGXDBMPAOHY-SECBINFHSA-N 0 0 189.218 0.858 10 0 ACAERN Nc1ccc([C@H]2OCCNC2=O)cc1 83254587 169294029 /nfs/dbraw/zinc/29/40/29/169294029.db2.gz ZYMJRAXHBRKJBL-SECBINFHSA-N 0 0 192.218 0.456 10 0 ACAERN Nc1ccc([C@@H](O)CO)cc1 51325311 169294047 /nfs/dbraw/zinc/29/40/47/169294047.db2.gz ANIQOFHUNWJCPJ-QMMMGPOBSA-N 0 0 153.181 0.295 10 0 ACAERN Nc1ccc([C@@H]2COCCN2)cn1 76136621 169294088 /nfs/dbraw/zinc/29/40/88/169294088.db2.gz RGOHUFWMAQUZHX-QMMMGPOBSA-N 0 0 179.223 0.325 10 0 ACAERN Nc1ccc(Sc2nc[nH]n2)cn1 19869342 169294112 /nfs/dbraw/zinc/29/41/12/169294112.db2.gz JKGVIHAUWLERAV-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1ccc([C@@H](N)c2nnco2)cc1 83341548 169294126 /nfs/dbraw/zinc/29/41/26/169294126.db2.gz YHRYWJQPRHKPCX-MRVPVSSYSA-N 0 0 190.206 0.700 10 0 ACAERN Nc1ccc([C@H]([NH3+])C(=O)[O-])cc1F 72191065 169294175 /nfs/dbraw/zinc/29/41/75/169294175.db2.gz JQJCUORWWYZBCC-ZETCQYMHSA-N 0 0 184.170 0.492 10 0 ACAERN Nc1ccc([C@H]2CNC2=O)cc1 82319106 169294180 /nfs/dbraw/zinc/29/41/80/169294180.db2.gz HIRMHJDSNRZEKB-MRVPVSSYSA-N 0 0 162.192 0.482 10 0 ACAERN Nc1ccc2c(c1)C=CS(=O)(=O)O2 95582961 169294253 /nfs/dbraw/zinc/29/42/53/169294253.db2.gz GQUUECLXAQBCKQ-UHFFFAOYSA-N 0 0 197.215 0.962 10 0 ACAERN Nc1ccc2c(c1)OCCC(=O)N2 62519944 169294270 /nfs/dbraw/zinc/29/42/70/169294270.db2.gz IYDBQOBPZBKYGS-UHFFFAOYSA-N 0 0 178.191 0.990 10 0 ACAERN Nc1ccc2c(n1)CCO2 18532123 169294315 /nfs/dbraw/zinc/29/43/15/169294315.db2.gz MNFATGGLUXHNDC-UHFFFAOYSA-N 0 0 136.154 0.599 10 0 ACAERN Nc1ccc2c(O)cc(=O)[nH]c2c1 76973889 169294350 /nfs/dbraw/zinc/29/43/50/169294350.db2.gz WHZACGSWCHNWQB-UHFFFAOYSA-N 0 0 176.175 0.794 10 0 ACAERN Nc1ccc2c(c1N)C(=O)OC2 5331276 169294354 /nfs/dbraw/zinc/29/43/54/169294354.db2.gz JQHYBIPMIMEYLN-UHFFFAOYSA-N 0 0 164.164 0.521 10 0 ACAERN Nc1ccc2c(n1)CCOC2 95762486 169294375 /nfs/dbraw/zinc/29/43/75/169294375.db2.gz YWAXLBNHNWUAFQ-UHFFFAOYSA-N 0 0 150.181 0.737 10 0 ACAERN Nc1ccc2c(c1)NC(=O)CCO2 62519938 169294410 /nfs/dbraw/zinc/29/44/10/169294410.db2.gz VDXMNZIBHDTRFD-UHFFFAOYSA-N 0 0 178.191 0.990 10 0 ACAERN Nc1ccc2c(c1)CONC2 2016324 169294431 /nfs/dbraw/zinc/29/44/31/169294431.db2.gz WEYTUUBWDDEAGG-UHFFFAOYSA-N 0 0 150.181 0.804 10 0 ACAERN Nc1ccc2c(c1)[C@H](N)C(=O)N2 20216993 169294449 /nfs/dbraw/zinc/29/44/49/169294449.db2.gz DHJFQPPGYKJSML-ZETCQYMHSA-N 0 0 163.180 0.221 10 0 ACAERN Nc1ccc2c(c1O)OCO2 204726582 169294484 /nfs/dbraw/zinc/29/44/84/169294484.db2.gz IUOSLOYDAWOBLZ-UHFFFAOYSA-N 0 0 153.137 0.703 10 0 ACAERN Nc1ccc2c(c1)NC[C@H](CO)C2 147002893 169294491 /nfs/dbraw/zinc/29/44/91/169294491.db2.gz XUQGBJHVJVAWJP-SSDOTTSWSA-N 0 0 178.235 0.845 10 0 ACAERN Nc1ccc2c(c1)C[NH2+][C@@H](C(=O)[O-])C2 39083750 169294492 /nfs/dbraw/zinc/29/44/92/169294492.db2.gz HXXXNZYXVHOELA-SECBINFHSA-N 0 0 192.218 0.368 10 0 ACAERN Nc1ccc2c(cnn2N)c1 75937276 169294499 /nfs/dbraw/zinc/29/44/99/169294499.db2.gz ASNRBUTXRVXURV-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN Nc1ccc2c(c1)CC(=O)NC2=O 21994324 169294500 /nfs/dbraw/zinc/29/45/00/169294500.db2.gz VTMMCRDPMMIBGP-UHFFFAOYSA-N 0 0 176.175 0.081 10 0 ACAERN Nc1ccc2c(c1)NCC(=O)N2 20159765 169294508 /nfs/dbraw/zinc/29/45/08/169294508.db2.gz GNGSGXFHNWAZML-UHFFFAOYSA-N 0 0 163.180 0.633 10 0 ACAERN Nc1ccc2c(c1)CNOC2 39048711 169294516 /nfs/dbraw/zinc/29/45/16/169294516.db2.gz RRRWSVACPZFIAN-UHFFFAOYSA-N 0 0 150.181 0.804 10 0 ACAERN Nc1ccc2c(c1)CCNC(=O)C2 90661946 169294532 /nfs/dbraw/zinc/29/45/32/169294532.db2.gz KTYYOWYSVREGLZ-UHFFFAOYSA-N 0 0 176.219 0.484 10 0 ACAERN Nc1ccc2c(c1)ncn2N 75935081 169294625 /nfs/dbraw/zinc/29/46/25/169294625.db2.gz NLJIVSAYYWFEDM-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN Nc1ccc2c[nH]c(=O)n2c1 83254387 169294636 /nfs/dbraw/zinc/29/46/36/169294636.db2.gz JFYMSMNLXAUNHJ-UHFFFAOYSA-N 0 0 149.153 0.210 10 0 ACAERN Nc1ccc2c(c1)NC(=O)[C@H](CO)C2 201073429 169294664 /nfs/dbraw/zinc/29/46/64/169294664.db2.gz BHBNSEKVOWMFNM-ZETCQYMHSA-N 0 0 192.218 0.372 10 0 ACAERN Nc1ccc2c(n1)NCCC2=O 75545656 169294675 /nfs/dbraw/zinc/29/46/75/169294675.db2.gz HYUBLBBADLEQAY-UHFFFAOYSA-N 0 0 163.180 0.662 10 0 ACAERN Nc1ccc2c3c1CC(=O)N3CCO2 49806558 169294714 /nfs/dbraw/zinc/29/47/14/169294714.db2.gz DNXQPHOMZVLHCZ-UHFFFAOYSA-N 0 0 190.202 0.550 10 0 ACAERN Nc1ccc2c(c1)C[C@@H](C(=O)[O-])[NH2+]C2 39083754 169294716 /nfs/dbraw/zinc/29/47/16/169294716.db2.gz ZWQXRXIJLDMLST-VIFPVBQESA-N 0 0 192.218 0.368 10 0 ACAERN Nc1ccc2c(c1)C[C@H](C(=O)[O-])[NH2+]C2 39083751 169294794 /nfs/dbraw/zinc/29/47/94/169294794.db2.gz ZWQXRXIJLDMLST-SECBINFHSA-N 0 0 192.218 0.368 10 0 ACAERN Nc1ccc2c(c1)[C@@H](N)C(=O)N2 104791962 169294835 /nfs/dbraw/zinc/29/48/35/169294835.db2.gz DHJFQPPGYKJSML-SSDOTTSWSA-N 0 0 163.180 0.221 10 0 ACAERN Nc1ccc2ccc(CO)nc2n1 39123983 169294891 /nfs/dbraw/zinc/29/48/91/169294891.db2.gz NGWZUXDGHXDRFK-UHFFFAOYSA-N 0 0 175.191 0.704 10 0 ACAERN Nc1ccc2c(c1)C[NH2+][C@H](C(=O)[O-])C2 39083748 169294894 /nfs/dbraw/zinc/29/48/94/169294894.db2.gz HXXXNZYXVHOELA-VIFPVBQESA-N 0 0 192.218 0.368 10 0 ACAERN Nc1ccc2c(c1)NC[C@@H](CO)C2 147003093 169294951 /nfs/dbraw/zinc/29/49/51/169294951.db2.gz XUQGBJHVJVAWJP-ZETCQYMHSA-N 0 0 178.235 0.845 10 0 ACAERN Nc1ccc2c(ccn2O)n1 34333783 169294956 /nfs/dbraw/zinc/29/49/56/169294956.db2.gz YBLLWVDXQFXXPA-UHFFFAOYSA-N 0 0 149.153 0.856 10 0 ACAERN Nc1ccc2c(c1)CNN2 18554361 169294964 /nfs/dbraw/zinc/29/49/64/169294964.db2.gz XVPNHMWPHRWOOR-UHFFFAOYSA-N 0 0 135.170 0.699 10 0 ACAERN Nc1ccc2ccn(N)c2c1 39119637 169294990 /nfs/dbraw/zinc/29/49/90/169294990.db2.gz BATAYVIULYDVEO-UHFFFAOYSA-N 0 0 147.181 0.937 10 0 ACAERN Nc1ccc2c(c1)nnc1ccnn12 34479940 169295015 /nfs/dbraw/zinc/29/50/15/169295015.db2.gz QDZFUTHWYPPQNS-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN Nc1ccc2c(c1)CCN2CCO 19966605 169295050 /nfs/dbraw/zinc/29/50/50/169295050.db2.gz PHDJNZRIDOORTP-UHFFFAOYSA-N 0 0 178.235 0.624 10 0 ACAERN Nc1ccc2c(c1N)OCO2 1605024 169295126 /nfs/dbraw/zinc/29/51/26/169295126.db2.gz WZXFIDXRXIOGTR-UHFFFAOYSA-N 0 0 152.153 0.580 10 0 ACAERN Nc1ccc2c(c1)CC(=O)NCC2 90598223 169295146 /nfs/dbraw/zinc/29/51/46/169295146.db2.gz HFLYFIQCVRONFM-UHFFFAOYSA-N 0 0 176.219 0.484 10 0 ACAERN Nc1ccc2c(n1)CCC(=O)C2 95763506 169295180 /nfs/dbraw/zinc/29/51/80/169295180.db2.gz OHPULIWQEVPDSU-UHFFFAOYSA-N 0 0 162.192 0.722 10 0 ACAERN Nc1ccc2c(c1)NC(=O)[C@@H](CO)C2 201073467 169295185 /nfs/dbraw/zinc/29/51/85/169295185.db2.gz BHBNSEKVOWMFNM-SSDOTTSWSA-N 0 0 192.218 0.372 10 0 ACAERN Nc1cccc(-c2nnc(N)o2)c1 82529375 169295283 /nfs/dbraw/zinc/29/52/83/169295283.db2.gz NWYMVVYNDYQQKA-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN Nc1cccc(-n2cccn2)n1 72192472 169295285 /nfs/dbraw/zinc/29/52/85/169295285.db2.gz MALLEZRHGUJEJP-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1ccc2c[nH]nc2c1N 79162759 169295297 /nfs/dbraw/zinc/29/52/97/169295297.db2.gz ZOKABZIOOBIMGE-UHFFFAOYSA-N 0 0 148.169 0.727 10 0 ACAERN Nc1ccc2nc(CO)oc2c1 37731413 169295308 /nfs/dbraw/zinc/29/53/08/169295308.db2.gz MWUJQBCSEIWRCQ-UHFFFAOYSA-N 0 0 164.164 0.902 10 0 ACAERN Nc1cccc(=O)c(O)c1 2031383 169295309 /nfs/dbraw/zinc/29/53/09/169295309.db2.gz JKYMBLYJMSXPCM-UHFFFAOYSA-N 0 0 137.138 0.335 10 0 ACAERN Nc1ccc2nnsc2c1N 39263152 169295322 /nfs/dbraw/zinc/29/53/22/169295322.db2.gz IMKONSGXTZJNPJ-UHFFFAOYSA-N 0 0 166.209 0.856 10 0 ACAERN Nc1ccc2[nH]c[nH+]c2c1[O-] 45820924 169295345 /nfs/dbraw/zinc/29/53/45/169295345.db2.gz OJWJCGZCAGMRIE-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1cccc(-c2noc(CO)n2)c1 37731429 169295349 /nfs/dbraw/zinc/29/53/49/169295349.db2.gz PBYVUIMWPODUHL-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN Nc1ccc2cnn(O)c2c1 89197732 169295381 /nfs/dbraw/zinc/29/53/81/169295381.db2.gz FUWIATCPBVWLGO-UHFFFAOYSA-N 0 0 149.153 0.856 10 0 ACAERN Nc1ccc2[nH]ccnc-2c1=O 39134427 169295398 /nfs/dbraw/zinc/29/53/98/169295398.db2.gz NVGVPDBJSGGGPY-UHFFFAOYSA-N 0 0 161.164 0.918 10 0 ACAERN Nc1ccc2[nH+]c(C(=O)[O-])c(N)n2c1 74536889 169295424 /nfs/dbraw/zinc/29/54/24/169295424.db2.gz CXVZQEQALBLAPZ-UHFFFAOYSA-N 0 0 192.178 0.197 10 0 ACAERN Nc1ccc2cnn(N)c2c1 89197763 169295461 /nfs/dbraw/zinc/29/54/61/169295461.db2.gz SGPGSPJZDONVRE-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN Nc1ccc2cn[nH]c2c1C=O 39135663 169295501 /nfs/dbraw/zinc/29/55/01/169295501.db2.gz JYWCIRXHCQFMLE-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1ccc2cnn(NCCO)c2c1 89197770 169295503 /nfs/dbraw/zinc/29/55/03/169295503.db2.gz WZTCRYDTRJXVQJ-UHFFFAOYSA-N 0 0 192.222 0.154 10 0 ACAERN Nc1ccc2nncnc2c1 95922921 169295509 /nfs/dbraw/zinc/29/55/09/169295509.db2.gz XQOHGKPGACFQFZ-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Nc1ccc2oncc2n1 18617228 169295525 /nfs/dbraw/zinc/29/55/25/169295525.db2.gz HDCRSZHEGSHAFB-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Nc1ccc2n[nH]c(=S)n2c1 19733887 169295531 /nfs/dbraw/zinc/29/55/31/169295531.db2.gz VQZRWVGKCSNQPN-UHFFFAOYSA-N 0 0 166.209 0.974 10 0 ACAERN Nc1ccc2cnn(OCCO)c2c1 89197739 169295536 /nfs/dbraw/zinc/29/55/36/169295536.db2.gz NIXOVFYZGGIYSD-UHFFFAOYSA-N 0 0 193.206 0.039 10 0 ACAERN Nc1ccc2nsnc2c1O 165392652 169295562 /nfs/dbraw/zinc/29/55/62/169295562.db2.gz URGKMUQGUQDLFS-UHFFFAOYSA-N 0 0 167.193 0.979 10 0 ACAERN Nc1ccc2onc(CCO)c2c1 75568311 169295586 /nfs/dbraw/zinc/29/55/86/169295586.db2.gz PDVHWKDVISSCSR-UHFFFAOYSA-N 0 0 178.191 0.945 10 0 ACAERN Nc1ccc2oc(=O)ccc2c1N 75566101 169295588 /nfs/dbraw/zinc/29/55/88/169295588.db2.gz LYUHRIIYGIZFLX-UHFFFAOYSA-N 0 0 176.175 0.957 10 0 ACAERN Nc1ccc2nnoc2c1 18615597 169295610 /nfs/dbraw/zinc/29/56/10/169295610.db2.gz UAWZPUOCHQUREL-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Nc1ccc2nc(N)ccc2n1 39117971 169295633 /nfs/dbraw/zinc/29/56/33/169295633.db2.gz VNOOFDSHPZWKQR-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1ccc2nc(C=O)cn2n1 82404931 169295655 /nfs/dbraw/zinc/29/56/55/169295655.db2.gz NHNSTCUVWGBATC-UHFFFAOYSA-N 0 0 162.152 0.124 10 0 ACAERN Nc1cccc(-c2nc(N)n[nH]2)c1 41050719 169295679 /nfs/dbraw/zinc/29/56/79/169295679.db2.gz YEBBNNSPDLDRPB-UHFFFAOYSA-N 0 0 175.195 0.636 10 0 ACAERN Nc1cccc(-c2cnnc(N)n2)c1 21953369 169295741 /nfs/dbraw/zinc/29/57/41/169295741.db2.gz KBGCAOQPSUQPQD-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ccc2[nH]nnc2c1N 19877865 169295746 /nfs/dbraw/zinc/29/57/46/169295746.db2.gz CZTHUIMQPRSFEA-UHFFFAOYSA-N 0 0 149.157 0.122 10 0 ACAERN Nc1cccc(C(=O)N2CCCN2)c1 306191091 169295823 /nfs/dbraw/zinc/29/58/23/169295823.db2.gz QVGBJNCYYPMKGN-UHFFFAOYSA-N 0 0 191.234 0.619 10 0 ACAERN Nc1cccc(C(=O)NCCCO)c1 37382901 169295900 /nfs/dbraw/zinc/29/59/00/169295900.db2.gz FEBSZIYQUACFEQ-UHFFFAOYSA-N 0 0 194.234 0.381 10 0 ACAERN Nc1cccc(-n2ccccc2=O)n1 72192465 169295913 /nfs/dbraw/zinc/29/59/13/169295913.db2.gz LGPIMCWWHMQYDM-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN Nc1ccc2snnc2c1N 34287084 169295979 /nfs/dbraw/zinc/29/59/79/169295979.db2.gz CNMUBMRVTPGMID-UHFFFAOYSA-N 0 0 166.209 0.856 10 0 ACAERN Nc1ccc2nc(N)cnc2c1 39134575 169296066 /nfs/dbraw/zinc/29/60/66/169296066.db2.gz GLCJGHVOJOKJRO-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1ccc2ncc(=O)oc2c1 82850403 169296136 /nfs/dbraw/zinc/29/61/36/169296136.db2.gz ZNDNEUXLQQAGIF-UHFFFAOYSA-N 0 0 162.148 0.770 10 0 ACAERN Nc1ccc2n1CCC2=O 18720316 169296203 /nfs/dbraw/zinc/29/62/03/169296203.db2.gz GGSPVBNAMKYRDR-UHFFFAOYSA-N 0 0 136.154 0.657 10 0 ACAERN Nc1cccc(-c2nnc(CO)o2)c1 83341610 169296226 /nfs/dbraw/zinc/29/62/26/169296226.db2.gz JAZLWAHGZCICSU-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN Nc1ccc2[nH+]cc(C(=O)[O-])n2c1 144964970 169296233 /nfs/dbraw/zinc/29/62/33/169296233.db2.gz FHEMIEAJZQIANI-UHFFFAOYSA-N 0 0 177.163 0.615 10 0 ACAERN Nc1cccc(CN2CCNC2=O)c1 54035985 169296282 /nfs/dbraw/zinc/29/62/82/169296282.db2.gz JISCQFXLPNNOCR-UHFFFAOYSA-N 0 0 191.234 0.794 10 0 ACAERN Nc1cccc(Cl)[n+]1[O-] 90600403 169296338 /nfs/dbraw/zinc/29/63/38/169296338.db2.gz PUIQRBCSPUYLFB-UHFFFAOYSA-N 0 0 144.561 0.556 10 0 ACAERN Nc1cccc(O[C@@H]2CCOC2=O)c1 19817976 169296446 /nfs/dbraw/zinc/29/64/46/169296446.db2.gz GMRLWONIGPBIOE-SECBINFHSA-N 0 0 193.202 0.963 10 0 ACAERN Nc1cccc(C(=O)OCCO)c1 41042289 169296457 /nfs/dbraw/zinc/29/64/57/169296457.db2.gz HHTUVAFHMOYGRT-UHFFFAOYSA-N 0 0 181.191 0.418 10 0 ACAERN Nc1cccc(CCO)c1N 114986509 169296464 /nfs/dbraw/zinc/29/64/64/169296464.db2.gz MDKWXZDIFPHNPS-UHFFFAOYSA-N 0 0 152.197 0.386 10 0 ACAERN Nc1cccc(NC(=O)CCCO)c1 34978149 169296470 /nfs/dbraw/zinc/29/64/70/169296470.db2.gz IRPZXNHUGBPSIR-UHFFFAOYSA-N 0 0 194.234 0.980 10 0 ACAERN Nc1cccc(NC(=O)CCO)c1 36949421 169296491 /nfs/dbraw/zinc/29/64/91/169296491.db2.gz VUEWXOPICDKVOB-UHFFFAOYSA-N 0 0 180.207 0.590 10 0 ACAERN Nc1cccc(OCc2nc[nH]n2)c1 82530337 169296722 /nfs/dbraw/zinc/29/67/22/169296722.db2.gz MJDBZXCPUTXPLJ-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN Nc1cccc(O[C@@H]2CCOC2)n1 87731855 169296725 /nfs/dbraw/zinc/29/67/25/169296725.db2.gz DMOVIESLOVMITJ-SSDOTTSWSA-N 0 0 180.207 0.832 10 0 ACAERN Nc1cccc(OCCO)n1 87731738 169296738 /nfs/dbraw/zinc/29/67/38/169296738.db2.gz WPQVRYBNMJKCPA-UHFFFAOYSA-N 0 0 154.169 0.035 10 0 ACAERN Nc1cccc(N2C(=O)COC2=O)c1 71485171 169296758 /nfs/dbraw/zinc/29/67/58/169296758.db2.gz PCKYXBPAGGADNF-UHFFFAOYSA-N 0 0 192.174 0.752 10 0 ACAERN Nc1cccc(NCCO)c1 34959051 169296807 /nfs/dbraw/zinc/29/68/07/169296807.db2.gz ZTNLMELMADJSAH-UHFFFAOYSA-N 0 0 152.197 0.673 10 0 ACAERN Nc1cccc(Cc2nnc[nH]2)c1 82529321 169296864 /nfs/dbraw/zinc/29/68/64/169296864.db2.gz WQIPHELVHSPJEH-UHFFFAOYSA-N 0 0 174.207 0.978 10 0 ACAERN Nc1cccc(N)c1CCO 34596344 169296882 /nfs/dbraw/zinc/29/68/82/169296882.db2.gz MKLOJHQDDNNCGX-UHFFFAOYSA-N 0 0 152.197 0.386 10 0 ACAERN Nc1cccc([C@@H]2CC(=O)NC2=O)c1 82882659 169296892 /nfs/dbraw/zinc/29/68/92/169296892.db2.gz HGSXFDICKJZXGX-QMMMGPOBSA-N 0 0 190.202 0.399 10 0 ACAERN Nc1cccc(C2=NNC(=O)CC2)c1 27890834 169296933 /nfs/dbraw/zinc/29/69/33/169296933.db2.gz CNUKBTKCZHRKRG-UHFFFAOYSA-N 0 0 189.218 0.883 10 0 ACAERN Nc1cccc(Cn2nccn2)c1 166912807 169296978 /nfs/dbraw/zinc/29/69/78/169296978.db2.gz HXNDOWXVGWVDCY-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN Nc1cccc(O[C@H]2CCOC2)n1 87731856 169296995 /nfs/dbraw/zinc/29/69/95/169296995.db2.gz DMOVIESLOVMITJ-ZETCQYMHSA-N 0 0 180.207 0.832 10 0 ACAERN Nc1cccc(CO)c1O 40545485 169297032 /nfs/dbraw/zinc/29/70/32/169297032.db2.gz YZYZOTJGEHWLHZ-UHFFFAOYSA-N 0 0 139.154 0.467 10 0 ACAERN Nc1cccc(F)c1[C@H]([NH3+])C(=O)[O-] 72191061 169297188 /nfs/dbraw/zinc/29/71/88/169297188.db2.gz PXYAOAHTMITIFY-ZETCQYMHSA-N 0 0 184.170 0.492 10 0 ACAERN Nc1cccc(O[C@H]2CCOC2=O)c1 19817978 169297197 /nfs/dbraw/zinc/29/71/97/169297197.db2.gz GMRLWONIGPBIOE-VIFPVBQESA-N 0 0 193.202 0.963 10 0 ACAERN Nc1cccc(Cc2nnc(N)o2)c1 82530324 169297275 /nfs/dbraw/zinc/29/72/75/169297275.db2.gz WRJVMMDAMGYFFB-UHFFFAOYSA-N 0 0 190.206 0.825 10 0 ACAERN Nc1cccc2c(C=O)[nH]nc12 82405164 169297308 /nfs/dbraw/zinc/29/73/08/169297308.db2.gz KJQJEJGJSBJYSX-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1cccc2cnn(NCCO)c12 89200810 169297345 /nfs/dbraw/zinc/29/73/45/169297345.db2.gz VDIJUNINKWXOQY-UHFFFAOYSA-N 0 0 192.222 0.154 10 0 ACAERN Nc1cccc([C@H]2CC(=O)NC2=O)c1 106092386 169297348 /nfs/dbraw/zinc/29/73/48/169297348.db2.gz HGSXFDICKJZXGX-MRVPVSSYSA-N 0 0 190.202 0.399 10 0 ACAERN Nc1cccc2c1OC[C@@H](O)CO2 62520119 169297350 /nfs/dbraw/zinc/29/73/50/169297350.db2.gz ZPDCDJAGMYAOLF-LURJTMIESA-N 0 0 181.191 0.401 10 0 ACAERN Nc1cccc2[nH]c(=O)oc(=O)c12 6622469 169297360 /nfs/dbraw/zinc/29/73/60/169297360.db2.gz CXXMFITVJIPGOR-UHFFFAOYSA-N 0 0 178.147 0.064 10 0 ACAERN Nc1cccc2nnoc12 82410916 169297370 /nfs/dbraw/zinc/29/73/70/169297370.db2.gz FYIWIMLNSCKWAU-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Nc1cccc([C@@H]2OCCNC2=O)c1 83254606 169297425 /nfs/dbraw/zinc/29/74/25/169297425.db2.gz QCSFYVJSLYOCES-VIFPVBQESA-N 0 0 192.218 0.456 10 0 ACAERN Nc1cccc2c1[C@H](O)NC2=O 95760955 169297476 /nfs/dbraw/zinc/29/74/76/169297476.db2.gz QDDKDZFQTDATET-QMMMGPOBSA-N 0 0 164.164 0.003 10 0 ACAERN Nc1cccc([C@H]2CNC2=O)c1 82319110 169297484 /nfs/dbraw/zinc/29/74/84/169297484.db2.gz FISSNBALZSTESL-MRVPVSSYSA-N 0 0 162.192 0.482 10 0 ACAERN Nc1cccc2c1OC[C@H](CO)O2 104395627 169297494 /nfs/dbraw/zinc/29/74/94/169297494.db2.gz PLOYATYXRHFSSW-LURJTMIESA-N 0 0 181.191 0.401 10 0 ACAERN Nc1cccc2nc(CCO)cn12 89201614 169297496 /nfs/dbraw/zinc/29/74/96/169297496.db2.gz ADOBNYKBOBRPCX-UHFFFAOYSA-N 0 0 177.207 0.451 10 0 ACAERN Nc1cccc2c1OC[C@H](O)CO2 62520123 169297552 /nfs/dbraw/zinc/29/75/52/169297552.db2.gz ZPDCDJAGMYAOLF-ZCFIWIBFSA-N 0 0 181.191 0.401 10 0 ACAERN Nc1cccc2c1C[N@H+](CCCO)C2 11730932 169297603 /nfs/dbraw/zinc/29/76/03/169297603.db2.gz ZRTWEQUFYRPTKK-UHFFFAOYSA-N 0 0 192.262 0.967 10 0 ACAERN Nc1cccc2c1no[n+]2[O-] 5568390 169297623 /nfs/dbraw/zinc/29/76/23/169297623.db2.gz NWNGWRXILMORJE-UHFFFAOYSA-N 0 0 151.125 0.043 10 0 ACAERN Nc1cccc([C@@H]2CNC2=O)c1 82319108 169297641 /nfs/dbraw/zinc/29/76/41/169297641.db2.gz FISSNBALZSTESL-QMMMGPOBSA-N 0 0 162.192 0.482 10 0 ACAERN Nc1cccc([C@@H]2CNC(=O)CO2)c1 82530562 169297642 /nfs/dbraw/zinc/29/76/42/169297642.db2.gz CKQPESNTWOZMQG-VIFPVBQESA-N 0 0 192.218 0.456 10 0 ACAERN Nc1cccc2cnnn12 104569490 169297649 /nfs/dbraw/zinc/29/76/49/169297649.db2.gz LZISVZBSKHHYQG-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1cccc2[nH]nc(C=O)c12 82405165 169297681 /nfs/dbraw/zinc/29/76/81/169297681.db2.gz TZSCNCSYUTYUBR-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1cccc2oc(=O)n(CCO)c12 74405432 169297690 /nfs/dbraw/zinc/29/76/90/169297690.db2.gz FDURRLUGXYKXTR-UHFFFAOYSA-N 0 0 194.190 0.169 10 0 ACAERN Nc1cccc2[nH]c(CO)nc12 45820652 169297714 /nfs/dbraw/zinc/29/77/14/169297714.db2.gz AAKPMZWMFRVDNT-UHFFFAOYSA-N 0 0 163.180 0.637 10 0 ACAERN Nc1cccc([C@H]2OCCNC2=O)c1 83254603 169297731 /nfs/dbraw/zinc/29/77/31/169297731.db2.gz QCSFYVJSLYOCES-SECBINFHSA-N 0 0 192.218 0.456 10 0 ACAERN Nc1cccc2ncn(O)c12 39048331 169297808 /nfs/dbraw/zinc/29/78/08/169297808.db2.gz GQGKKKQQPFDRIR-UHFFFAOYSA-N 0 0 149.153 0.856 10 0 ACAERN Nc1cccc2cnn(OCCO)c12 89200792 169297878 /nfs/dbraw/zinc/29/78/78/169297878.db2.gz UXMYFUKXZBGBGY-UHFFFAOYSA-N 0 0 193.206 0.039 10 0 ACAERN Nc1cccc2c1CC(=O)O2 32189924 169297884 /nfs/dbraw/zinc/29/78/84/169297884.db2.gz YOFBHFZFZSNSGS-UHFFFAOYSA-N 0 0 149.149 0.730 10 0 ACAERN Nc1ccccc(=O)c1O 39246578 169297940 /nfs/dbraw/zinc/29/79/40/169297940.db2.gz MCUVQGBUSLJXSQ-UHFFFAOYSA-N 0 0 137.138 0.335 10 0 ACAERN Nc1cccc2c1OC[C@@H](CO)O2 104395623 169297990 /nfs/dbraw/zinc/29/79/90/169297990.db2.gz PLOYATYXRHFSSW-ZCFIWIBFSA-N 0 0 181.191 0.401 10 0 ACAERN Nc1cccc2c1[C@@H](O)NC2=O 95760956 169298007 /nfs/dbraw/zinc/29/80/07/169298007.db2.gz QDDKDZFQTDATET-MRVPVSSYSA-N 0 0 164.164 0.003 10 0 ACAERN Nc1cccc([C@H]2CNC(=O)CO2)c1 82530563 169298015 /nfs/dbraw/zinc/29/80/15/169298015.db2.gz CKQPESNTWOZMQG-SECBINFHSA-N 0 0 192.218 0.456 10 0 ACAERN Nc1cccc2c(=O)[nH]ncc12 39209444 169298017 /nfs/dbraw/zinc/29/80/17/169298017.db2.gz PJCMURZRUATYFM-UHFFFAOYSA-N 0 0 161.164 0.505 10 0 ACAERN Nc1cccc2c1OCCC(=O)N2 62519948 169298057 /nfs/dbraw/zinc/29/80/57/169298057.db2.gz UJGCRPSSKLVOJM-UHFFFAOYSA-N 0 0 178.191 0.990 10 0 ACAERN Nc1cccc2cnn(N)c12 89200804 169298059 /nfs/dbraw/zinc/29/80/59/169298059.db2.gz SKNXKJLTTUZHEZ-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN Nc1cccc2cnn(O)c12 89200786 169298103 /nfs/dbraw/zinc/29/81/03/169298103.db2.gz OYAXNHTVPXOAOO-UHFFFAOYSA-N 0 0 149.153 0.856 10 0 ACAERN Nc1ccccc1CC(=O)OCCO 41047922 169298220 /nfs/dbraw/zinc/29/82/20/169298220.db2.gz QCHXGIYJUBBZGS-UHFFFAOYSA-N 0 0 195.218 0.347 10 0 ACAERN Nc1ccccc1[C@@H](O)CO 51328044 169298227 /nfs/dbraw/zinc/29/82/27/169298227.db2.gz SBLFXHFDOFNEQU-QMMMGPOBSA-N 0 0 153.181 0.295 10 0 ACAERN Nc1ccccc1[C@@H]1CC(=O)NC1=O 105599672 169298231 /nfs/dbraw/zinc/29/82/31/169298231.db2.gz LLGRLTJTDCELTG-ZETCQYMHSA-N 0 0 190.202 0.399 10 0 ACAERN Nc1ccccc1NC[C@H]([NH3+])C(=O)[O-] 27440196 169298235 /nfs/dbraw/zinc/29/82/35/169298235.db2.gz PBDXDBQXYUTFRL-ZETCQYMHSA-N 0 0 195.222 0.093 10 0 ACAERN Nc1ccccc1O[C@H]1CCOC1=O 37982276 169298250 /nfs/dbraw/zinc/29/82/50/169298250.db2.gz UMVRRQCBCAOLBZ-VIFPVBQESA-N 0 0 193.202 0.963 10 0 ACAERN Nc1ccccc1N1C(=O)C=CC1=O 2566772 169298297 /nfs/dbraw/zinc/29/82/97/169298297.db2.gz VGJMDDHHKZWJFO-UHFFFAOYSA-N 0 0 188.186 0.698 10 0 ACAERN Nc1ccccc1Cn1ccnn1 39298858 169298319 /nfs/dbraw/zinc/29/83/19/169298319.db2.gz OGSMQKCMSLRGIU-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN Nc1ccccc1NC(=O)CCCO 36949420 169298324 /nfs/dbraw/zinc/29/83/24/169298324.db2.gz ILOIZHJWAGEBEI-UHFFFAOYSA-N 0 0 194.234 0.980 10 0 ACAERN Nc1ccccc1[C@@H]1CCNC1=O 82869046 169298346 /nfs/dbraw/zinc/29/83/46/169298346.db2.gz AIKCEGMDRAVFAN-QMMMGPOBSA-N 0 0 176.219 0.872 10 0 ACAERN Nc1ccccc1[C@H]1CNC(=O)CO1 82530565 169298349 /nfs/dbraw/zinc/29/83/49/169298349.db2.gz WRAJCSANRQQKJP-SECBINFHSA-N 0 0 192.218 0.456 10 0 ACAERN Nc1ccccc1[C@H]1CC(=O)NC1=O 75579586 169298384 /nfs/dbraw/zinc/29/83/84/169298384.db2.gz LLGRLTJTDCELTG-SSDOTTSWSA-N 0 0 190.202 0.399 10 0 ACAERN Nc1ccccc1[C@@H]1COCCN1 76136619 169298390 /nfs/dbraw/zinc/29/83/90/169298390.db2.gz RVUSFUBIVBDUSK-JTQLQIEISA-N 0 0 178.235 0.930 10 0 ACAERN Nc1ccccc1[C@H]1CCNC1=O 82869047 169298410 /nfs/dbraw/zinc/29/84/10/169298410.db2.gz AIKCEGMDRAVFAN-MRVPVSSYSA-N 0 0 176.219 0.872 10 0 ACAERN Nc1ccccc1N1C(=O)COC1=O 59301499 169298416 /nfs/dbraw/zinc/29/84/16/169298416.db2.gz WVKQQOAODMXXFB-UHFFFAOYSA-N 0 0 192.174 0.752 10 0 ACAERN Nc1ccccc1[C@H]([NH3+])CC(=O)[O-] 2586189 169298469 /nfs/dbraw/zinc/29/84/69/169298469.db2.gz WTVCFHIGULOMBV-MRVPVSSYSA-N 0 0 180.207 0.743 10 0 ACAERN Nc1ccccc1NC1=CC(=O)NC1 436631 169298499 /nfs/dbraw/zinc/29/84/99/169298499.db2.gz RLPMZMKNIKFKHD-UHFFFAOYSA-N 0 0 189.218 0.694 10 0 ACAERN Nc1ccccc1NC(=O)CCO 36949419 169298553 /nfs/dbraw/zinc/29/85/53/169298553.db2.gz GPGPOWJKQAZYHW-UHFFFAOYSA-N 0 0 180.207 0.590 10 0 ACAERN Nc1ccccc1Cn1cnnc1 54405082 169298569 /nfs/dbraw/zinc/29/85/69/169298569.db2.gz SNRXOXHXSOPYEE-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN Nc1ccccc1C(=O)OC1COC1 39083901 169298578 /nfs/dbraw/zinc/29/85/78/169298578.db2.gz ORQPRPXZUGMYRQ-UHFFFAOYSA-N 0 0 193.202 0.824 10 0 ACAERN Nc1ccccc1-c1noc(CO)n1 44732270 169298672 /nfs/dbraw/zinc/29/86/72/169298672.db2.gz KSGKIFXSLUZYKS-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN Nc1ccccc1OCc1nc[nH]n1 82530338 169298678 /nfs/dbraw/zinc/29/86/78/169298678.db2.gz FTHFUMGEOJPPBD-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN Nc1ccccc1C(CO)CO 34200545 169298726 /nfs/dbraw/zinc/29/87/26/169298726.db2.gz CIJMZPCCRZIPOL-UHFFFAOYSA-N 0 0 167.208 0.337 10 0 ACAERN Nc1ccccc1CNC=O 39048474 169298742 /nfs/dbraw/zinc/29/87/42/169298742.db2.gz SYLKTQMKGRFAFV-UHFFFAOYSA-N 0 0 150.181 0.515 10 0 ACAERN Nc1ccccc1NC[C@@H]([NH3+])C(=O)[O-] 27518297 169298763 /nfs/dbraw/zinc/29/87/63/169298763.db2.gz PBDXDBQXYUTFRL-SSDOTTSWSA-N 0 0 195.222 0.093 10 0 ACAERN Nc1ccccc1P 32297275 169298793 /nfs/dbraw/zinc/29/87/93/169298793.db2.gz LGBWTIGIAGCRKW-UHFFFAOYSA-N 0 0 125.111 0.769 10 0 ACAERN Nc1ccccc1/C(=C/CO)CO 75569186 169298802 /nfs/dbraw/zinc/29/88/02/169298802.db2.gz NRFGAAJVOAHKQA-VMPITWQZSA-N 0 0 179.219 0.637 10 0 ACAERN Nc1ccccc1[C@H]1COCCN1 76136620 169298803 /nfs/dbraw/zinc/29/88/03/169298803.db2.gz RVUSFUBIVBDUSK-SNVBAGLBSA-N 0 0 178.235 0.930 10 0 ACAERN Nc1ccccc1Cc1nnc[nH]1 53200718 169298826 /nfs/dbraw/zinc/29/88/26/169298826.db2.gz RUBZYJHLLOPNNG-UHFFFAOYSA-N 0 0 174.207 0.978 10 0 ACAERN Nc1ccccc1-n1ncnc1N 75565283 169298852 /nfs/dbraw/zinc/29/88/52/169298852.db2.gz ONRZZFNIEAXXDM-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN Nc1ccccc1[C@@H]([NH3+])C(=O)[O-] 76135417 169298939 /nfs/dbraw/zinc/29/89/39/169298939.db2.gz FARZZQYPADOYCB-SSDOTTSWSA-N 0 0 166.180 0.353 10 0 ACAERN Nc1ccccc1NC(=O)CO 36949446 169298985 /nfs/dbraw/zinc/29/89/85/169298985.db2.gz REVNDPPQMXFSOX-UHFFFAOYSA-N 0 0 166.180 0.200 10 0 ACAERN Nc1ccccc1O[C@@H]1CCOC1=O 37982275 169299026 /nfs/dbraw/zinc/29/90/26/169299026.db2.gz UMVRRQCBCAOLBZ-SECBINFHSA-N 0 0 193.202 0.963 10 0 ACAERN Nc1ccccc1[C@H]([NH3+])C(=O)[O-] 72191022 169299050 /nfs/dbraw/zinc/29/90/50/169299050.db2.gz FARZZQYPADOYCB-ZETCQYMHSA-N 0 0 166.180 0.353 10 0 ACAERN Nc1ccccc1[C@H](O)CO 51328043 169299056 /nfs/dbraw/zinc/29/90/56/169299056.db2.gz SBLFXHFDOFNEQU-MRVPVSSYSA-N 0 0 153.181 0.295 10 0 ACAERN Nc1ccccc1[C@@H]1CNC(=O)CO1 82530564 169299059 /nfs/dbraw/zinc/29/90/59/169299059.db2.gz WRAJCSANRQQKJP-VIFPVBQESA-N 0 0 192.218 0.456 10 0 ACAERN Nc1ccn(CC(=O)OC(F)F)n1 50469171 169299152 /nfs/dbraw/zinc/29/91/52/169299152.db2.gz JZJHMFYZHNIXPR-UHFFFAOYSA-N 0 0 191.137 0.231 10 0 ACAERN Nc1cccnc1[S@@](=O)C(F)F 42198271 169299153 /nfs/dbraw/zinc/29/91/53/169299153.db2.gz WYYUBILTZKRBRI-LBPRGKRZSA-N 0 0 192.190 0.994 10 0 ACAERN Nc1ccnc(-c2ccc(N)nn2)c1 72204407 169299157 /nfs/dbraw/zinc/29/91/57/169299157.db2.gz MQDDSXZUCXVSPJ-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ccnc(-c2c[nH]c(=O)cn2)c1 72204397 169299176 /nfs/dbraw/zinc/29/91/76/169299176.db2.gz BGPJDKJXGSAQSU-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN Nc1ccnc(CF)n1 39053597 169299180 /nfs/dbraw/zinc/29/91/80/169299180.db2.gz AUGQLIBWBMMWLX-UHFFFAOYSA-N 0 0 127.122 0.528 10 0 ACAERN Nc1ccn2c1C(=O)CC2 39078221 169299182 /nfs/dbraw/zinc/29/91/82/169299182.db2.gz KVWDDIMCQZJZTE-UHFFFAOYSA-N 0 0 136.154 0.657 10 0 ACAERN Nc1cccnc1NC[C@@H](O)C1CC1 70882153 169299187 /nfs/dbraw/zinc/29/91/87/169299187.db2.gz JIBYATRJIYPYIX-SECBINFHSA-N 0 0 193.250 0.847 10 0 ACAERN Nc1ccn(CC(=O)OC2CCC2)n1 52146389 169299195 /nfs/dbraw/zinc/29/91/95/169299195.db2.gz KYHNMTDVKSDNAQ-UHFFFAOYSA-N 0 0 195.222 0.561 10 0 ACAERN Nc1ccn2ncccc12 26049167 169299207 /nfs/dbraw/zinc/29/92/07/169299207.db2.gz FJXVEDCEYUZQOK-UHFFFAOYSA-N 0 0 133.154 0.917 10 0 ACAERN Nc1ccnc(C[C@H]2CCCO2)n1 50847022 169299228 /nfs/dbraw/zinc/29/92/28/169299228.db2.gz LAQOKCUTMZJVEN-SSDOTTSWSA-N 0 0 179.223 0.780 10 0 ACAERN Nc1cccnc1NCc1cn[nH]c1 42358479 169299237 /nfs/dbraw/zinc/29/92/37/169299237.db2.gz PIYMHHRXLTZWED-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1cc[nH+]c(C=O)c1C(=O)[O-] 95769016 169299258 /nfs/dbraw/zinc/29/92/58/169299258.db2.gz DWIDYRJQHUJRGA-UHFFFAOYSA-N 0 0 166.136 0.175 10 0 ACAERN Nc1ccn(CCCCCO)n1 51021247 169299266 /nfs/dbraw/zinc/29/92/66/169299266.db2.gz DMESTEMRPVIJED-UHFFFAOYSA-N 0 0 169.228 0.628 10 0 ACAERN Nc1ccn(-c2ccc(Cl)nn2)n1 54404763 169299267 /nfs/dbraw/zinc/29/92/67/169299267.db2.gz QJEQTYDHAPXRDV-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cccnc1NC[C@H](O)C1CC1 70882150 169299277 /nfs/dbraw/zinc/29/92/77/169299277.db2.gz JIBYATRJIYPYIX-VIFPVBQESA-N 0 0 193.250 0.847 10 0 ACAERN Nc1ccnc(-c2cnc(N)cn2)c1 72204396 169299336 /nfs/dbraw/zinc/29/93/36/169299336.db2.gz SKERDGQFKTWLNR-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1cccnc1-n1ccnn1 21958684 169299341 /nfs/dbraw/zinc/29/93/41/169299341.db2.gz QESCDWVOPNOJON-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccn(-c2cccnn2)n1 52831788 169299343 /nfs/dbraw/zinc/29/93/43/169299343.db2.gz JQMPLSNLNWCMLF-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccn([C@H]2CCC[C@@H]2O)n1 54599838 169299362 /nfs/dbraw/zinc/29/93/62/169299362.db2.gz SARXLLIOVCKMOG-BQBZGAKWSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1ccnc(-c2ncccn2)n1 50847083 169299369 /nfs/dbraw/zinc/29/93/69/169299369.db2.gz QYDZWIUDHMIYFP-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1ccnc(-c2[nH]cnc2N)n1 39133061 169299384 /nfs/dbraw/zinc/29/93/84/169299384.db2.gz YSMRHZKLEXOZNT-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN Nc1ccn(CC(=O)NC2CCC2)n1 52206512 169299418 /nfs/dbraw/zinc/29/94/18/169299418.db2.gz IPSILGZKTITHFP-UHFFFAOYSA-N 0 0 194.238 0.134 10 0 ACAERN Nc1ccnc(-c2cc[n+]([O-])cc2)n1 27902850 169299425 /nfs/dbraw/zinc/29/94/25/169299425.db2.gz WOFFHNPACQWVAV-UHFFFAOYSA-N 0 0 188.190 0.359 10 0 ACAERN Nc1cccnc1N1CCC[C@H]1CO 42433963 169299431 /nfs/dbraw/zinc/29/94/31/169299431.db2.gz DJUAIYJPEGCDPD-QMMMGPOBSA-N 0 0 193.250 0.625 10 0 ACAERN Nc1cccn(CCCCO)c1=O 50445678 169299437 /nfs/dbraw/zinc/29/94/37/169299437.db2.gz WEIZHAJPCZYBHX-UHFFFAOYSA-N 0 0 182.223 0.203 10 0 ACAERN Nc1cccn(CCCCCO)c1=O 51021254 169299471 /nfs/dbraw/zinc/29/94/71/169299471.db2.gz MJKNRJQUIMWVQP-UHFFFAOYSA-N 0 0 196.250 0.593 10 0 ACAERN Nc1cccnc1-n1cnnc1 82405098 169299519 /nfs/dbraw/zinc/29/95/19/169299519.db2.gz ZKLLJOUKRGJNAA-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccn2cnccc12 26049125 169299534 /nfs/dbraw/zinc/29/95/34/169299534.db2.gz IXXZDOGCADMNCJ-UHFFFAOYSA-N 0 0 133.154 0.917 10 0 ACAERN Nc1ccnc(-n2ccnc2)n1 72192605 169299603 /nfs/dbraw/zinc/29/96/03/169299603.db2.gz UJTSZMIXVXWBLA-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccn([C@@H]2CCCCNC2=O)n1 37418735 169299627 /nfs/dbraw/zinc/29/96/27/169299627.db2.gz XZOIVVHQOFKNNG-SSDOTTSWSA-N 0 0 194.238 0.307 10 0 ACAERN Nc1ccn(-c2ccco2)c(=O)n1 6093520 169299642 /nfs/dbraw/zinc/29/96/42/169299642.db2.gz UHEPKAWQJBIWCJ-UHFFFAOYSA-N 0 0 177.163 0.408 10 0 ACAERN Nc1cccnc1OCCCO 36925295 169299649 /nfs/dbraw/zinc/29/96/49/169299649.db2.gz IZPABWNDWRPPMR-UHFFFAOYSA-N 0 0 168.196 0.425 10 0 ACAERN Nc1ccn([C@H]2CCCC[C@@H]2O)n1 54600314 169299670 /nfs/dbraw/zinc/29/96/70/169299670.db2.gz BUODRGCUIZJULE-YUMQZZPRSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1cccnc1NC=O 39051255 169299672 /nfs/dbraw/zinc/29/96/72/169299672.db2.gz MDGSVAYSIKAQNG-UHFFFAOYSA-N 0 0 137.142 0.232 10 0 ACAERN Nc1ccn(-c2cnccn2)n1 40516838 169299687 /nfs/dbraw/zinc/29/96/87/169299687.db2.gz PTORLEXSAHJAOD-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cccnc1NCc1cc[nH]n1 41014482 169299700 /nfs/dbraw/zinc/29/97/00/169299700.db2.gz RXIODSLGJAVOQO-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1cccnc1[S@](=O)C(F)F 42198273 169299707 /nfs/dbraw/zinc/29/97/07/169299707.db2.gz WYYUBILTZKRBRI-GFCCVEGCSA-N 0 0 192.190 0.994 10 0 ACAERN Nc1cccnc1SCCO 37190298 169299715 /nfs/dbraw/zinc/29/97/15/169299715.db2.gz OUPBCQNMDDOCSX-UHFFFAOYSA-N 0 0 170.237 0.748 10 0 ACAERN Nc1ccn([C@H]2CCC[C@H]2O)n1 54599840 169299731 /nfs/dbraw/zinc/29/97/31/169299731.db2.gz SARXLLIOVCKMOG-NKWVEPMBSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1ccnc(-c2nccc(N)n2)c1 72204415 169299749 /nfs/dbraw/zinc/29/97/49/169299749.db2.gz MIGPLWBAIPQPOI-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1cccnc1N1CCCOCC1 61916848 169299754 /nfs/dbraw/zinc/29/97/54/169299754.db2.gz NNZXZQSEOVCMMP-UHFFFAOYSA-N 0 0 193.250 0.891 10 0 ACAERN Nc1ccnc(-n2cccn2)n1 72192608 169299764 /nfs/dbraw/zinc/29/97/64/169299764.db2.gz WBUBVCMVKQFIKM-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccn([C@H]2CCCCNC2=O)n1 37418737 169299813 /nfs/dbraw/zinc/29/98/13/169299813.db2.gz XZOIVVHQOFKNNG-ZETCQYMHSA-N 0 0 194.238 0.307 10 0 ACAERN Nc1cccn2ncc(N)c12 90600901 169299844 /nfs/dbraw/zinc/29/98/44/169299844.db2.gz SGIWQNVAHWTFMY-UHFFFAOYSA-N 0 0 148.169 0.499 10 0 ACAERN Nc1cccnc1NCCOCCO 20278667 169299864 /nfs/dbraw/zinc/29/98/64/169299864.db2.gz QLIKYKGBTALLEP-UHFFFAOYSA-N 0 0 197.238 0.085 10 0 ACAERN Nc1ccnc(-c2cnccn2)n1 50847098 169299880 /nfs/dbraw/zinc/29/98/80/169299880.db2.gz DCHVJXVNHZSWRH-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1ccnc(-n2cncn2)c1 43569331 169299892 /nfs/dbraw/zinc/29/98/92/169299892.db2.gz VLMKOJWBIGPEOT-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccnc(-c2cncc(N)n2)c1 72204391 169299919 /nfs/dbraw/zinc/29/99/19/169299919.db2.gz ZRKJANPWKVJUHG-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ccn(-c2ncccn2)n1 40516839 169299928 /nfs/dbraw/zinc/29/99/28/169299928.db2.gz UQOUGWSACKTKNN-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccnc(C[C@@H]2CCCO2)n1 50847018 169299929 /nfs/dbraw/zinc/29/99/29/169299929.db2.gz LAQOKCUTMZJVEN-ZETCQYMHSA-N 0 0 179.223 0.780 10 0 ACAERN Nc1ccn([C@@H]2CCCC[C@@H]2O)n1 54600313 169299943 /nfs/dbraw/zinc/29/99/43/169299943.db2.gz BUODRGCUIZJULE-SFYZADRCSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1ccn([C@H]2CCCC[C@H]2O)n1 54600316 169299947 /nfs/dbraw/zinc/29/99/47/169299947.db2.gz BUODRGCUIZJULE-JGVFFNPUSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1ccn([C@@H]2CCC[C@@H]2O)n1 54599837 169299962 /nfs/dbraw/zinc/29/99/62/169299962.db2.gz SARXLLIOVCKMOG-RQJHMYQMSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1ccnc(-n2cccc2)n1 72192604 169299979 /nfs/dbraw/zinc/29/99/79/169299979.db2.gz SNIULRVBEQLTGZ-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1ccn([C@@H]2CCCC[C@H]2O)n1 54600315 169299981 /nfs/dbraw/zinc/29/99/81/169299981.db2.gz BUODRGCUIZJULE-HTQZYQBOSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1ccn2ncc(N)c2c1 90600986 169299991 /nfs/dbraw/zinc/29/99/91/169299991.db2.gz DIMNHIMUPFMCQG-UHFFFAOYSA-N 0 0 148.169 0.499 10 0 ACAERN Nc1ccn(-c2ccncn2)n1 40863643 169300019 /nfs/dbraw/zinc/30/00/19/169300019.db2.gz YCAPSCOAHAAXIE-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cccnc1Sc1nc[nH]n1 19845528 169300023 /nfs/dbraw/zinc/30/00/23/169300023.db2.gz HIZWNCTYMIDERR-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1ccn([C@@H]2CCC[C@H]2O)n1 54599839 169300047 /nfs/dbraw/zinc/30/00/47/169300047.db2.gz SARXLLIOVCKMOG-RNFRBKRXSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1cccnc1N(CCO)C1CC1 42479038 169300076 /nfs/dbraw/zinc/30/00/76/169300076.db2.gz CFPASQZHBPDVEO-UHFFFAOYSA-N 0 0 193.250 0.625 10 0 ACAERN Nc1ccn(CCC(=O)NC2CC2)n1 54049907 169300100 /nfs/dbraw/zinc/30/01/00/169300100.db2.gz AURJZDXMUMYKKD-UHFFFAOYSA-N 0 0 194.238 0.134 10 0 ACAERN Nc1ccnc(-c2ccnc(N)n2)c1 72204412 169300102 /nfs/dbraw/zinc/30/01/02/169300102.db2.gz UGVMYQXKEQXUDM-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1cccnc1N1CCC[C@@H]1CO 42433962 169300164 /nfs/dbraw/zinc/30/01/64/169300164.db2.gz DJUAIYJPEGCDPD-MRVPVSSYSA-N 0 0 193.250 0.625 10 0 ACAERN Nc1cn(-c2ccccn2)cn1 72193507 169300213 /nfs/dbraw/zinc/30/02/13/169300213.db2.gz TZSCWAXTDVKHIK-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1ccoc1N 98108582 169300230 /nfs/dbraw/zinc/30/02/30/169300230.db2.gz XBOHKUPCELBZPH-UHFFFAOYSA-N 0 0 98.105 0.444 10 0 ACAERN Nc1ccnn1[C@H]1CCC[C@H]1O 54599590 169300288 /nfs/dbraw/zinc/30/02/88/169300288.db2.gz HHYZOOKXHPIZDQ-NKWVEPMBSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1cn[nH]c(=S)c1N 39270591 169300335 /nfs/dbraw/zinc/30/03/35/169300335.db2.gz VQSYPAJEIPFVSF-UHFFFAOYSA-N 0 0 142.187 0.304 10 0 ACAERN Nc1cn2ccsc2n1 82522307 169300355 /nfs/dbraw/zinc/30/03/55/169300355.db2.gz BFCANHZAYXCGKH-UHFFFAOYSA-N 0 0 139.183 0.978 10 0 ACAERN Nc1ccnc2nccnc12 24602664 169300361 /nfs/dbraw/zinc/30/03/61/169300361.db2.gz AKJXNOYDWNKQHB-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Nc1ccnn1[C@@H]1CCC[C@@H]1O 54599587 169300367 /nfs/dbraw/zinc/30/03/67/169300367.db2.gz HHYZOOKXHPIZDQ-RQJHMYQMSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1ccsc1C(=O)NCCO 40302487 169300380 /nfs/dbraw/zinc/30/03/80/169300380.db2.gz KCSJKMOIPLWSLM-UHFFFAOYSA-N 0 0 186.236 0.052 10 0 ACAERN Nc1ccnc(Sc2nc[nH]n2)c1 43569657 169300410 /nfs/dbraw/zinc/30/04/10/169300410.db2.gz JLSBOFFSRQYMGM-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1cnc(-c2cccc(N)n2)cn1 72204134 169300426 /nfs/dbraw/zinc/30/04/26/169300426.db2.gz FQSPNONUGYABBE-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ccnn1-c1ccc(Cl)nn1 37245385 169300438 /nfs/dbraw/zinc/30/04/38/169300438.db2.gz POTPAIFPIDYLAE-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1ccnn1[C@H]1CCCC[C@@H]1O 54600066 169300461 /nfs/dbraw/zinc/30/04/61/169300461.db2.gz WEQREUBFZRJHPW-YUMQZZPRSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1ccnc([C@@H]2CCOC2)n1 44122300 169300543 /nfs/dbraw/zinc/30/05/43/169300543.db2.gz SCWAECQUYRRIDF-ZCFIWIBFSA-N 0 0 165.196 0.563 10 0 ACAERN Nc1cc[nH+]cc1/C=C\C(=O)[O-] 12359551 169300573 /nfs/dbraw/zinc/30/05/73/169300573.db2.gz DVXPOYXSNKWPOE-UPHRSURJSA-N 0 0 164.164 0.762 10 0 ACAERN Nc1ccnc(SCCO)c1 43569729 169300600 /nfs/dbraw/zinc/30/06/00/169300600.db2.gz YWZZHFPLZMPKFZ-UHFFFAOYSA-N 0 0 170.237 0.748 10 0 ACAERN Nc1cn2cccc2nn1 18555942 169300653 /nfs/dbraw/zinc/30/06/53/169300653.db2.gz MADHZOVCBBERDS-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1cnc(-c2ccc[nH]2)nn1 77261324 169300674 /nfs/dbraw/zinc/30/06/74/169300674.db2.gz JKGAWLHNZHZYTB-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1ccnn1[C@@H]1CCCC[C@@H]1O 54600065 169300734 /nfs/dbraw/zinc/30/07/34/169300734.db2.gz WEQREUBFZRJHPW-SFYZADRCSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1ccncc1[C@@H]([NH3+])CC(=O)[O-] 44219702 169300741 /nfs/dbraw/zinc/30/07/41/169300741.db2.gz OBRFXNYBHPOCDK-ZETCQYMHSA-N 0 0 181.195 0.138 10 0 ACAERN Nc1ccncc1[C@H]([NH3+])CC(=O)[O-] 44219698 169300750 /nfs/dbraw/zinc/30/07/50/169300750.db2.gz OBRFXNYBHPOCDK-SSDOTTSWSA-N 0 0 181.195 0.138 10 0 ACAERN Nc1cn([C@@H]2CCCOC2)cn1 72193485 169300810 /nfs/dbraw/zinc/30/08/10/169300810.db2.gz XCIIMSFJUGXWLH-SSDOTTSWSA-N 0 0 167.212 0.817 10 0 ACAERN Nc1ccnn1[C@H]1CCC[C@@H]1O 54599588 169300832 /nfs/dbraw/zinc/30/08/32/169300832.db2.gz HHYZOOKXHPIZDQ-BQBZGAKWSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1ccnn1[C@@H]1CCCC[C@H]1O 54600067 169300841 /nfs/dbraw/zinc/30/08/41/169300841.db2.gz WEQREUBFZRJHPW-HTQZYQBOSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1ccsc1C(=O)OCCO 41048180 169300847 /nfs/dbraw/zinc/30/08/47/169300847.db2.gz MRSOOADOUYXCBV-UHFFFAOYSA-N 0 0 187.220 0.479 10 0 ACAERN Nc1ccnc([C@H]2CCOC2)n1 44122304 169300855 /nfs/dbraw/zinc/30/08/55/169300855.db2.gz SCWAECQUYRRIDF-LURJTMIESA-N 0 0 165.196 0.563 10 0 ACAERN Nc1ccnn1[C@@H]1CCC[C@H]1O 54599589 169300920 /nfs/dbraw/zinc/30/09/20/169300920.db2.gz HHYZOOKXHPIZDQ-RNFRBKRXSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1cc[nH+]c(NCC(=O)[O-])c1 51040373 169300934 /nfs/dbraw/zinc/30/09/34/169300934.db2.gz BAFCHXSZDXLIMW-UHFFFAOYSA-N 0 0 167.168 0.160 10 0 ACAERN Nc1ccnc(OCCCO)c1 43569579 169301010 /nfs/dbraw/zinc/30/10/10/169301010.db2.gz YQJWFVZMKLJLQR-UHFFFAOYSA-N 0 0 168.196 0.425 10 0 ACAERN Nc1cn([C@H]2CCOC2)cn1 72193480 169301016 /nfs/dbraw/zinc/30/10/16/169301016.db2.gz CYOALLDHACINEV-LURJTMIESA-N 0 0 153.185 0.427 10 0 ACAERN Nc1cn(-c2cncnc2)cn1 33359161 169301022 /nfs/dbraw/zinc/30/10/22/169301022.db2.gz SLCBIDHOVZEWMJ-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ccnc2c(N)ccnc12 75544530 169301031 /nfs/dbraw/zinc/30/10/31/169301031.db2.gz OPYGQXBYGJHUEJ-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1cn([C@H]2CCCOC2)cn1 72193486 169301036 /nfs/dbraw/zinc/30/10/36/169301036.db2.gz XCIIMSFJUGXWLH-ZETCQYMHSA-N 0 0 167.212 0.817 10 0 ACAERN Nc1cn([C@@H]2CCOC2)cn1 72193479 169301051 /nfs/dbraw/zinc/30/10/51/169301051.db2.gz CYOALLDHACINEV-ZCFIWIBFSA-N 0 0 153.185 0.427 10 0 ACAERN Nc1ccnn1[C@H]1CCCC[C@H]1O 54600068 169301075 /nfs/dbraw/zinc/30/10/75/169301075.db2.gz WEQREUBFZRJHPW-JGVFFNPUSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1ccnc2c1NCCO2 24626118 169301114 /nfs/dbraw/zinc/30/11/14/169301114.db2.gz BZZWNZAMBICMFL-UHFFFAOYSA-N 0 0 151.169 0.468 10 0 ACAERN Nc1cn(-c2ccnc(F)c2)cn1 72193554 169301134 /nfs/dbraw/zinc/30/11/34/169301134.db2.gz MBRVPLBZUXVEGB-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1cn(-c2cccnc2)cn1 72193509 169301137 /nfs/dbraw/zinc/30/11/37/169301137.db2.gz KHLMSHRJDZYYAS-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1ccsc1N 34099424 169301175 /nfs/dbraw/zinc/30/11/75/169301175.db2.gz BFLIRPGEXPAQAW-UHFFFAOYSA-N 0 0 114.173 0.913 10 0 ACAERN Nc1cn(-c2ccccc2)[nH]c1=O 38350430 169301199 /nfs/dbraw/zinc/30/11/99/169301199.db2.gz YXPBYEQVYCJPKR-UHFFFAOYSA-N 0 0 175.191 0.748 10 0 ACAERN Nc1cn2ncccc2n1 82836811 169301202 /nfs/dbraw/zinc/30/12/02/169301202.db2.gz LOSRZQIJNFOKIA-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1cnc(-c2ccccc2)n1N 75564571 169301220 /nfs/dbraw/zinc/30/12/20/169301220.db2.gz IJMLGPJFKFHXTN-UHFFFAOYSA-N 0 0 174.207 0.846 10 0 ACAERN Nc1cnc(-c2cc[nH]c2)nn1 77261326 169301234 /nfs/dbraw/zinc/30/12/34/169301234.db2.gz RIBDEXNXWVRMGU-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1cnc2[nH]c(CO)nc2c1 39132762 169301315 /nfs/dbraw/zinc/30/13/15/169301315.db2.gz FYHWCTZZGSZCSK-UHFFFAOYSA-N 0 0 164.168 0.032 10 0 ACAERN Nc1cnc2c(O)cccc2n1 39134429 169301340 /nfs/dbraw/zinc/30/13/40/169301340.db2.gz LEGPMKWKTBFNGR-UHFFFAOYSA-N 0 0 161.164 0.918 10 0 ACAERN Nc1cnc2nc(C3CC3)nn2c1 82399099 169301343 /nfs/dbraw/zinc/30/13/43/169301343.db2.gz HQLJVGFNBIFJKY-UHFFFAOYSA-N 0 0 175.195 0.584 10 0 ACAERN Nc1cnc(-c2cccnc2)nn1 77265180 169301345 /nfs/dbraw/zinc/30/13/45/169301345.db2.gz ODYVCKXZRCGXEI-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnc(N2CCOCC2)s1 72192563 169301347 /nfs/dbraw/zinc/30/13/47/169301347.db2.gz OYDGRNSCMXHXJC-UHFFFAOYSA-N 0 0 185.252 0.562 10 0 ACAERN Nc1cnc2c(c1)C(=O)CC2 82408803 169301351 /nfs/dbraw/zinc/30/13/51/169301351.db2.gz WJEFTGAHDHNERW-UHFFFAOYSA-N 0 0 148.165 0.793 10 0 ACAERN Nc1cnc(-n2cccn2)cn1 72192479 169301363 /nfs/dbraw/zinc/30/13/63/169301363.db2.gz NDBHWMOAADFJKA-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnc(NC[C@@H]2CCCO2)nc1 40455356 169301375 /nfs/dbraw/zinc/30/13/75/169301375.db2.gz HFPAAKMPSRBOGV-QMMMGPOBSA-N 0 0 194.238 0.650 10 0 ACAERN Nc1cnc(NC[C@H]2CCOC2)nc1 61146638 169301379 /nfs/dbraw/zinc/30/13/79/169301379.db2.gz FPBNMRATCAXQKN-SSDOTTSWSA-N 0 0 194.238 0.507 10 0 ACAERN Nc1cnc(-c2cnc(N)s2)cn1 72204153 169301387 /nfs/dbraw/zinc/30/13/87/169301387.db2.gz XDLKAHSWZKEARG-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1cnc(SCCO)nc1 40456261 169301419 /nfs/dbraw/zinc/30/14/19/169301419.db2.gz ADVXANASMWIERK-UHFFFAOYSA-N 0 0 171.225 0.143 10 0 ACAERN Nc1cnc2c(c1)COC2 18531937 169301454 /nfs/dbraw/zinc/30/14/54/169301454.db2.gz DTNXMQRZVUGWES-UHFFFAOYSA-N 0 0 136.154 0.694 10 0 ACAERN Nc1cnc(-n2cccc2)cn1 72192485 169301461 /nfs/dbraw/zinc/30/14/61/169301461.db2.gz LEAQEWLWPSCQGE-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cnc(OC[C@H]2CCCO2)nc1 40456004 169301464 /nfs/dbraw/zinc/30/14/64/169301464.db2.gz RPRBZCGKNSEIEF-MRVPVSSYSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1cnc(-c2ccccn2)[nH]c1=O 166313524 169301467 /nfs/dbraw/zinc/30/14/67/169301467.db2.gz BNBPUUYNUZXTAA-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN Nc1cnc(Cl)n2ncnc12 82401211 169301479 /nfs/dbraw/zinc/30/14/79/169301479.db2.gz MRZVWQHUZROUFK-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN Nc1cnc(C2CCOCC2)cn1 44122224 169301485 /nfs/dbraw/zinc/30/14/85/169301485.db2.gz PJOKKEVVGZLFAC-UHFFFAOYSA-N 0 0 179.223 0.953 10 0 ACAERN Nc1cnc(-c2ccccn2)nn1 77265176 169301489 /nfs/dbraw/zinc/30/14/89/169301489.db2.gz GOVRITOJKQNHGC-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnc(/C=C\[N+](=O)[O-])cn1 90367188 169301507 /nfs/dbraw/zinc/30/15/07/169301507.db2.gz DFFSCUDABLBSKX-UPHRSURJSA-N 0 0 166.140 0.306 10 0 ACAERN Nc1cnc2cncn2c1 18555959 169301510 /nfs/dbraw/zinc/30/15/10/169301510.db2.gz XJFSGZLJAIFLDF-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1cnc(NC2CCOCC2)nc1 40455812 169301512 /nfs/dbraw/zinc/30/15/12/169301512.db2.gz HMIDTEOXZYESNP-UHFFFAOYSA-N 0 0 194.238 0.650 10 0 ACAERN Nc1cnc2cncnc2n1 39053779 169301521 /nfs/dbraw/zinc/30/15/21/169301521.db2.gz KJVGXOHRFWZQJB-UHFFFAOYSA-N 0 0 147.141 0.002 10 0 ACAERN Nc1cnc2ncc(F)cn12 238602674 169301533 /nfs/dbraw/zinc/30/15/33/169301533.db2.gz VAIQHCPUHBDBMY-UHFFFAOYSA-N 0 0 152.132 0.451 10 0 ACAERN Nc1cnc(-n2ccnc2)s1 72192559 169301544 /nfs/dbraw/zinc/30/15/44/169301544.db2.gz VQLKRPIUXWCDPZ-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1cnc2[nH]c(CO)cc2c1 95937183 169301549 /nfs/dbraw/zinc/30/15/49/169301549.db2.gz KVJMKNKAFUMSBR-UHFFFAOYSA-N 0 0 163.180 0.637 10 0 ACAERN Nc1cnc(OC2CCC2)cn1 44117416 169301554 /nfs/dbraw/zinc/30/15/54/169301554.db2.gz BAUGUWZZUWUMMR-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN Nc1cnc(/C=C/[N+](=O)[O-])cn1 90367189 169301559 /nfs/dbraw/zinc/30/15/59/169301559.db2.gz DFFSCUDABLBSKX-OWOJBTEDSA-N 0 0 166.140 0.306 10 0 ACAERN Nc1cnc(-n2cccc2)nc1 72192064 169301562 /nfs/dbraw/zinc/30/15/62/169301562.db2.gz PNKUJUHDQMMGBZ-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cnc2cc[nH]c(=O)c2c1 95763476 169301578 /nfs/dbraw/zinc/30/15/78/169301578.db2.gz CBMSXAHZEPHHPN-UHFFFAOYSA-N 0 0 161.164 0.505 10 0 in-vitro ACAERN Nc1cnc([C@@H]2CCCOC2)cn1 44122239 169301582 /nfs/dbraw/zinc/30/15/82/169301582.db2.gz VQCHBWIVHNXSOZ-SSDOTTSWSA-N 0 0 179.223 0.953 10 0 ACAERN Nc1cnc(C[C@@H]2CCCO2)nc1 36895491 169301598 /nfs/dbraw/zinc/30/15/98/169301598.db2.gz ASMHXSMWXHVFBH-QMMMGPOBSA-N 0 0 179.223 0.780 10 0 ACAERN Nc1cnc2[nH]ccc2c1 100463566 169301599 /nfs/dbraw/zinc/30/15/99/169301599.db2.gz GBQCZUDZCCATDX-UHFFFAOYSA-N 0 0 133.154 0.922 10 0 ACAERN Nc1cnc(-c2ncccc2N)cn1 72204142 169301629 /nfs/dbraw/zinc/30/16/29/169301629.db2.gz GCNKHIGHNTZJKE-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1cnc(C=O)c(O)c1 95774041 169301660 /nfs/dbraw/zinc/30/16/60/169301660.db2.gz FFUVXJNUHJNTTG-UHFFFAOYSA-N 0 0 138.126 0.182 10 0 ACAERN Nc1cnc(=O)n(Cc2ccco2)c1 33464472 169301679 /nfs/dbraw/zinc/30/16/79/169301679.db2.gz YOGFWKWVRJGGQI-UHFFFAOYSA-N 0 0 191.190 0.467 10 0 ACAERN Nc1cnc(C=O)c(N)c1 95773435 169301681 /nfs/dbraw/zinc/30/16/81/169301681.db2.gz JOBLGQPXZCTDDZ-UHFFFAOYSA-N 0 0 137.142 0.059 10 0 ACAERN Nc1cnc(NCC2CC2)nc1 40455243 169301699 /nfs/dbraw/zinc/30/16/99/169301699.db2.gz BUPXXYZPVLGIIA-UHFFFAOYSA-N 0 0 164.212 0.881 10 0 ACAERN Nc1cnc(N2CCCOCC2)nc1 61916840 169301740 /nfs/dbraw/zinc/30/17/40/169301740.db2.gz YPUWOEKVSBTFQQ-UHFFFAOYSA-N 0 0 194.238 0.286 10 0 ACAERN Nc1cnc2[nH]cc(C=O)c2c1 44712795 169301756 /nfs/dbraw/zinc/30/17/56/169301756.db2.gz QJORZLKNVXOENL-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1cnc([C@H]2CCCOC2)cn1 44122244 169301788 /nfs/dbraw/zinc/30/17/88/169301788.db2.gz VQCHBWIVHNXSOZ-ZETCQYMHSA-N 0 0 179.223 0.953 10 0 ACAERN Nc1cnc2nc(C3CCC3)nn2c1 82390915 169301791 /nfs/dbraw/zinc/30/17/91/169301791.db2.gz RSHMXUYKDREMFT-UHFFFAOYSA-N 0 0 189.222 0.974 10 0 ACAERN Nc1cnc2cccc(O)c2n1 39134430 169301820 /nfs/dbraw/zinc/30/18/20/169301820.db2.gz IAJRZNDPHHPJDB-UHFFFAOYSA-N 0 0 161.164 0.918 10 0 ACAERN Nc1cnc(N2CCC[C@@H]2CO)nc1 42433990 169301851 /nfs/dbraw/zinc/30/18/51/169301851.db2.gz KMYHTDNYXJOWTB-MRVPVSSYSA-N 0 0 194.238 0.020 10 0 ACAERN Nc1cnc(N(CCO)C2CC2)nc1 42479054 169301857 /nfs/dbraw/zinc/30/18/57/169301857.db2.gz IKACLCFHGFVWDW-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN Nc1cnc2cccnc2n1 95922934 169301863 /nfs/dbraw/zinc/30/18/63/169301863.db2.gz HZIJFLKTAFJCLW-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Nc1cnc(-c2ccnc(N)n2)cn1 72204159 169301866 /nfs/dbraw/zinc/30/18/66/169301866.db2.gz VSAMXQILAHTJMN-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN Nc1cnc(-c2cnccn2)nc1 37370143 169301908 /nfs/dbraw/zinc/30/19/08/169301908.db2.gz LONAUDXRMNYCBG-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnc(NC[C@@H]2CCOC2)nc1 61146637 169301910 /nfs/dbraw/zinc/30/19/10/169301910.db2.gz FPBNMRATCAXQKN-ZETCQYMHSA-N 0 0 194.238 0.507 10 0 ACAERN Nc1cnc2ncc(Cl)cn12 258430331 169301911 /nfs/dbraw/zinc/30/19/11/169301911.db2.gz CUYICNBAOWTYFR-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN Nc1cnc(=O)n(C2CCCC2)c1 33464462 169301912 /nfs/dbraw/zinc/30/19/12/169301912.db2.gz YKGZHUZROCCIQJ-UHFFFAOYSA-N 0 0 179.223 0.941 10 0 ACAERN Nc1cnc(OC2CCOCC2)nc1 40887199 169301923 /nfs/dbraw/zinc/30/19/23/169301923.db2.gz BUIHGTANFHHRHI-UHFFFAOYSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1cnc(-n2cccn2)s1 72192556 169301926 /nfs/dbraw/zinc/30/19/26/169301926.db2.gz RXWYXOWZHSHCOH-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1cnc2ncc(C=O)cn12 82404917 169301935 /nfs/dbraw/zinc/30/19/35/169301935.db2.gz PGYAAFZTUYMRNE-UHFFFAOYSA-N 0 0 162.152 0.124 10 0 ACAERN Nc1cnc(-c2csc(N)n2)cn1 72204152 169301936 /nfs/dbraw/zinc/30/19/36/169301936.db2.gz BLDKSEUIBQASTJ-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1cnc(NCc2cn[nH]c2)nc1 42358696 169301948 /nfs/dbraw/zinc/30/19/48/169301948.db2.gz GDSGILPYIVEIDX-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1cnc(OC[C@@H]2CCOC2)nc1 49688510 169301951 /nfs/dbraw/zinc/30/19/51/169301951.db2.gz LQYPLVABXBSUQC-SSDOTTSWSA-N 0 0 195.222 0.474 10 0 ACAERN Nc1cnc2[nH]c(N)nc2c1 75422851 169301960 /nfs/dbraw/zinc/30/19/60/169301960.db2.gz UYLKVSMVXLBURM-UHFFFAOYSA-N 0 0 149.157 0.122 10 0 ACAERN Nc1cnc(NCc2cc[nH]n2)nc1 41014515 169301963 /nfs/dbraw/zinc/30/19/63/169301963.db2.gz OXYFSNJGVRZQOQ-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1cnc2c(c1)C[C@@H](O)CC2 115113034 169301991 /nfs/dbraw/zinc/30/19/91/169301991.db2.gz BXNPMKKQEZAHDO-QMMMGPOBSA-N 0 0 164.208 0.513 10 0 ACAERN Nc1cnc(Sc2nc[nH]n2)nc1 40456184 169301996 /nfs/dbraw/zinc/30/19/96/169301996.db2.gz JTDNMQLZWIAUBI-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN Nc1cnc(-c2nccc(N)n2)cn1 72204162 169302029 /nfs/dbraw/zinc/30/20/29/169302029.db2.gz BMQMBAXELHDIKL-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN Nc1cnc2ccc(Cl)cn2c1=O 39117476 169302031 /nfs/dbraw/zinc/30/20/31/169302031.db2.gz NWGJHRFTYGMYFO-UHFFFAOYSA-N 0 0 195.609 0.930 10 0 ACAERN Nc1cnc(=S)[nH]c1 40456253 169302047 /nfs/dbraw/zinc/30/20/47/169302047.db2.gz WKBYDTFPHFVDOT-UHFFFAOYSA-N 0 0 127.172 0.721 10 0 ACAERN Nc1cnc(Cl)c(CO)c1 71257034 169302062 /nfs/dbraw/zinc/30/20/62/169302062.db2.gz MJDSQOUWJXSYEY-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN Nc1cnc(OC[C@@H]2CCCO2)nc1 40456002 169302067 /nfs/dbraw/zinc/30/20/67/169302067.db2.gz RPRBZCGKNSEIEF-QMMMGPOBSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1cnc([C@H]2CCOC2)nc1 51691214 169302075 /nfs/dbraw/zinc/30/20/75/169302075.db2.gz GZJIQWSXXNMMMU-LURJTMIESA-N 0 0 165.196 0.563 10 0 ACAERN Nc1cnc2c(C=O)cccn12 82405189 169302082 /nfs/dbraw/zinc/30/20/82/169302082.db2.gz VCCUTEIAJRNMOF-UHFFFAOYSA-N 0 0 161.164 0.729 10 0 ACAERN Nc1cnc2c(c1)C[C@H](O)CC2 115113031 169302088 /nfs/dbraw/zinc/30/20/88/169302088.db2.gz BXNPMKKQEZAHDO-MRVPVSSYSA-N 0 0 164.208 0.513 10 0 ACAERN Nc1cnc(-c2cncc(N)n2)cn1 72204144 169302095 /nfs/dbraw/zinc/30/20/95/169302095.db2.gz MVUUXUJWUAALNV-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN Nc1cnc2n1CCCS2 107105291 169302101 /nfs/dbraw/zinc/30/21/01/169302101.db2.gz KIOQRRBPJXKUSH-UHFFFAOYSA-N 0 0 155.226 0.961 10 0 ACAERN Nc1cnc(-n2ccnc2)cn1 72192482 169302104 /nfs/dbraw/zinc/30/21/04/169302104.db2.gz PAXVJBAZAZNJFR-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnc(-c2cncnc2)cn1 44117676 169302112 /nfs/dbraw/zinc/30/21/12/169302112.db2.gz VZFGOQHNHAQFBD-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnc(OC[C@H]2CCOC2)nc1 49688511 169302116 /nfs/dbraw/zinc/30/21/16/169302116.db2.gz LQYPLVABXBSUQC-ZETCQYMHSA-N 0 0 195.222 0.474 10 0 ACAERN Nc1cnc(N2CCC[C@H]2CO)nc1 42433991 169302126 /nfs/dbraw/zinc/30/21/26/169302126.db2.gz KMYHTDNYXJOWTB-QMMMGPOBSA-N 0 0 194.238 0.020 10 0 ACAERN Nc1c[nH]c2nc(=O)oc-2c1 36155473 169302128 /nfs/dbraw/zinc/30/21/28/169302128.db2.gz KPZMZOOLFKYCJS-UHFFFAOYSA-N 0 0 151.125 0.098 10 0 ACAERN Nc1cnc([C@@H]2CCOC2)nc1 51691212 169302143 /nfs/dbraw/zinc/30/21/43/169302143.db2.gz GZJIQWSXXNMMMU-ZCFIWIBFSA-N 0 0 165.196 0.563 10 0 ACAERN Nc1cnc(-c2ccncc2)nn1 77265186 169302145 /nfs/dbraw/zinc/30/21/45/169302145.db2.gz AUJNQIBFWUWMBL-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnc(=O)n(-c2ccccc2)c1 33464474 169302166 /nfs/dbraw/zinc/30/21/66/169302166.db2.gz LTRLPMZJPGOEEQ-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN Nc1cnc(N)s1 34497426 169302170 /nfs/dbraw/zinc/30/21/70/169302170.db2.gz ZHMRGFNMPNFNPW-UHFFFAOYSA-N 0 0 115.161 0.308 10 0 ACAERN Nc1cnc(Cc2cc[nH]c2)nc1 71496805 169302195 /nfs/dbraw/zinc/30/21/95/169302195.db2.gz QPPFEKACHLXJPQ-UHFFFAOYSA-N 0 0 174.207 0.978 10 0 ACAERN Nc1cnc(N)c(OC2CC2)c1 95737339 169302196 /nfs/dbraw/zinc/30/21/96/169302196.db2.gz IJAXXRUNUSPLGM-UHFFFAOYSA-N 0 0 165.196 0.787 10 0 ACAERN Nc1cnc(Cl)nc1NCCO 96311467 169302207 /nfs/dbraw/zinc/30/22/07/169302207.db2.gz MYALBCSFOMFCPB-UHFFFAOYSA-N 0 0 188.618 0.116 10 0 ACAERN Nc1cnc(OCC(F)(F)F)nc1 40455898 169302213 /nfs/dbraw/zinc/30/22/13/169302213.db2.gz UVMSBEGCOFRUHM-UHFFFAOYSA-N 0 0 193.128 1.000 10 0 ACAERN Nc1cnc(C[C@H]2CCCO2)nc1 36895492 169302225 /nfs/dbraw/zinc/30/22/25/169302225.db2.gz ASMHXSMWXHVFBH-MRVPVSSYSA-N 0 0 179.223 0.780 10 0 ACAERN Nc1cnc(C=O)cc1C=O 95769159 169302240 /nfs/dbraw/zinc/30/22/40/169302240.db2.gz FCPLMNOVLAUICJ-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1cnc(-n2cc(Cl)cn2)nc1 40455892 169302243 /nfs/dbraw/zinc/30/22/43/169302243.db2.gz RPTHTAQSISYLRF-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cnc(NC[C@H]2CCCO2)nc1 40455358 169302252 /nfs/dbraw/zinc/30/22/52/169302252.db2.gz HFPAAKMPSRBOGV-MRVPVSSYSA-N 0 0 194.238 0.650 10 0 ACAERN Nc1cnn(CC(=O)c2ccc[nH]2)c1 77275025 169302325 /nfs/dbraw/zinc/30/23/25/169302325.db2.gz REOQFKYGWQZMJW-UHFFFAOYSA-N 0 0 190.206 0.676 10 0 ACAERN Nc1cnn(CCC(=O)NC2CC2)c1 54049896 169302353 /nfs/dbraw/zinc/30/23/53/169302353.db2.gz JADWKERSELDDJS-UHFFFAOYSA-N 0 0 194.238 0.134 10 0 ACAERN Nc1cncc(C2CC2)n1 18887641 169302371 /nfs/dbraw/zinc/30/23/71/169302371.db2.gz UQBCQAIYCAGULC-UHFFFAOYSA-N 0 0 135.170 0.936 10 0 ACAERN Nc1cncc(-n2ccnc2)c1 72192795 169302387 /nfs/dbraw/zinc/30/23/87/169302387.db2.gz HPRQBAKZEVTPIN-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cncc(N)c1OC1CC1 95737365 169302391 /nfs/dbraw/zinc/30/23/91/169302391.db2.gz JTKHSVPJDIEBMJ-UHFFFAOYSA-N 0 0 165.196 0.787 10 0 ACAERN Nc1cnn(-c2cccnc2)c1 31560697 169302400 /nfs/dbraw/zinc/30/24/00/169302400.db2.gz POHPHUCFWOUCFW-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cnc2oc(=O)[nH]c2c1 74330580 169302405 /nfs/dbraw/zinc/30/24/05/169302405.db2.gz VTEGRDMHNKZBSP-UHFFFAOYSA-N 0 0 151.125 0.511 10 0 ACAERN Nc1cnccc1OCCCO 36925286 169302411 /nfs/dbraw/zinc/30/24/11/169302411.db2.gz ZXEVYDZENNTBBS-UHFFFAOYSA-N 0 0 168.196 0.425 10 0 ACAERN Nc1cnc2ocnc2c1 18551825 169302435 /nfs/dbraw/zinc/30/24/35/169302435.db2.gz SOUOYYMGXGHTJO-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Nc1cnn(-c2ccccn2)c1N 39368985 169302441 /nfs/dbraw/zinc/30/24/41/169302441.db2.gz RCXFTRVYXFELGT-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN Nc1cnccc1[S@](=O)C(F)F 50478040 169302442 /nfs/dbraw/zinc/30/24/42/169302442.db2.gz WYESRAJBKKZHMY-GFCCVEGCSA-N 0 0 192.190 0.994 10 0 ACAERN Nc1cnccc1[S@@](=O)C(F)F 50478038 169302451 /nfs/dbraw/zinc/30/24/51/169302451.db2.gz WYESRAJBKKZHMY-LBPRGKRZSA-N 0 0 192.190 0.994 10 0 ACAERN Nc1cnc[nH]c1=S 39053086 169302458 /nfs/dbraw/zinc/30/24/58/169302458.db2.gz FVXXVMMOPPBSDH-UHFFFAOYSA-N 0 0 127.172 0.348 10 0 ACAERN Nc1cnn(-c2cccnn2)c1 52831783 169302481 /nfs/dbraw/zinc/30/24/81/169302481.db2.gz YDUMCDDAJGDMPS-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cncc(O)c1C=O 95773905 169302507 /nfs/dbraw/zinc/30/25/07/169302507.db2.gz NYBWPUSPPJHSQZ-UHFFFAOYSA-N 0 0 138.126 0.182 10 0 ACAERN Nc1cnn(-c2ccncn2)c1 40863637 169302510 /nfs/dbraw/zinc/30/25/10/169302510.db2.gz IMQCJXIHZYZAMG-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnn(CC(=O)NC2CCC2)c1 52206472 169302517 /nfs/dbraw/zinc/30/25/17/169302517.db2.gz APQFNXZQKAPQHL-UHFFFAOYSA-N 0 0 194.238 0.134 10 0 ACAERN Nc1cncc(-n2cccn2)c1 72192786 169302540 /nfs/dbraw/zinc/30/25/40/169302540.db2.gz ATYGFORKXNZCKZ-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cncc(-c2cnc(N)nc2)c1 73160817 169302569 /nfs/dbraw/zinc/30/25/69/169302569.db2.gz HNLCXHKOEDTDOR-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1cncc(N)c1C=O 95769150 169302583 /nfs/dbraw/zinc/30/25/83/169302583.db2.gz NVKYKMLEYGMPLD-UHFFFAOYSA-N 0 0 137.142 0.059 10 0 ACAERN Nc1cnccc1N1CCOC1=O 62726077 169302622 /nfs/dbraw/zinc/30/26/22/169302622.db2.gz ZAFRRKPZWKHBTL-UHFFFAOYSA-N 0 0 179.179 0.620 10 0 ACAERN Nc1cncc(OC2CCC2)n1 72192508 169302631 /nfs/dbraw/zinc/30/26/31/169302631.db2.gz AVQHIKUAWUKPMN-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN Nc1cnc2ncccc2c1N 39135582 169302646 /nfs/dbraw/zinc/30/26/46/169302646.db2.gz MSLIZVBCUVDYDJ-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1cnccc1N1C(=O)CCC1=O 62726039 169302665 /nfs/dbraw/zinc/30/26/65/169302665.db2.gz IMDZMTLWWHWUBC-UHFFFAOYSA-N 0 0 191.190 0.317 10 0 ACAERN Nc1cnn(CC(=O)OC2CCC2)c1 50929390 169302675 /nfs/dbraw/zinc/30/26/75/169302675.db2.gz IMPRGHWACOQLHS-UHFFFAOYSA-N 0 0 195.222 0.561 10 0 ACAERN Nc1cncc2nccn12 66322886 169302694 /nfs/dbraw/zinc/30/26/94/169302694.db2.gz OJCUCDJGNUGWFH-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1cncc(-n2cccc2)n1 72192527 169302742 /nfs/dbraw/zinc/30/27/42/169302742.db2.gz YYWCGJMRAUQSHU-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1cncc(-n2cccn2)n1 72192528 169302746 /nfs/dbraw/zinc/30/27/46/169302746.db2.gz XKJWXWXQKVKIBC-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnccc1Sc1nc[nH]n1 20370869 169302772 /nfs/dbraw/zinc/30/27/72/169302772.db2.gz VEBAULORXFUDHO-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1cnccc1SCCO 37182588 169302782 /nfs/dbraw/zinc/30/27/82/169302782.db2.gz HYPVIYUTTIJTGC-UHFFFAOYSA-N 0 0 170.237 0.748 10 0 ACAERN Nc1c[nH+]ccc1NCC(=O)[O-] 51040333 169302789 /nfs/dbraw/zinc/30/27/89/169302789.db2.gz QGYKSNQIKVASCX-UHFFFAOYSA-N 0 0 167.168 0.160 10 0 ACAERN Nc1cnn(CC(=O)c2cc[nH]c2)c1 77275033 169302820 /nfs/dbraw/zinc/30/28/20/169302820.db2.gz DMIXEXKDSAIYNO-UHFFFAOYSA-N 0 0 190.206 0.676 10 0 ACAERN Nc1cnccc1N1CCCC1=O 62726065 169302824 /nfs/dbraw/zinc/30/28/24/169302824.db2.gz XCIZXOZCAXEVTL-UHFFFAOYSA-N 0 0 177.207 0.791 10 0 ACAERN Nc1cnn(CC(F)(F)F)n1 82403239 169302825 /nfs/dbraw/zinc/30/28/25/169302825.db2.gz QFLIWZHBWVYFHT-UHFFFAOYSA-N 0 0 166.106 0.423 10 0 ACAERN Nc1cnc2ncoc2c1 18544573 169302831 /nfs/dbraw/zinc/30/28/31/169302831.db2.gz WLUCUFWSBGSJJS-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Nc1cnccc1N1CCNC1=O 62726076 169302836 /nfs/dbraw/zinc/30/28/36/169302836.db2.gz LWNSVBUQWSAZGK-UHFFFAOYSA-N 0 0 178.195 0.193 10 0 ACAERN Nc1cncc(-n2ccnc2)n1 72192531 169302862 /nfs/dbraw/zinc/30/28/62/169302862.db2.gz IKDYZZBLWBDOEU-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnc2sccn12 36286057 169302884 /nfs/dbraw/zinc/30/28/84/169302884.db2.gz YXSBVQPKBOFTFS-UHFFFAOYSA-N 0 0 139.183 0.978 10 0 ACAERN Nc1cncc(O[C@@H]2CCOC2)n1 72192513 169302902 /nfs/dbraw/zinc/30/29/02/169302902.db2.gz GSFCJERSYWOZTK-ZCFIWIBFSA-N 0 0 181.195 0.227 10 0 ACAERN Nc1cnn(CCCn2ccnc2)c1 49328152 169302906 /nfs/dbraw/zinc/30/29/06/169302906.db2.gz JSXIFDDHDXNUNQ-UHFFFAOYSA-N 0 0 191.238 0.752 10 0 ACAERN Nc1cncc(-c2ccc(=O)[nH]n2)c1 72204672 169302919 /nfs/dbraw/zinc/30/29/19/169302919.db2.gz MWIDGWBWIXUSNL-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN Nc1cnn(CCc2cnoc2)c1 26510222 169302928 /nfs/dbraw/zinc/30/29/28/169302928.db2.gz WVEDJOKUANAJDH-UHFFFAOYSA-N 0 0 178.195 0.696 10 0 ACAERN Nc1cncc(O[C@H]2CCOC2)n1 72192514 169302934 /nfs/dbraw/zinc/30/29/34/169302934.db2.gz GSFCJERSYWOZTK-LURJTMIESA-N 0 0 181.195 0.227 10 0 ACAERN Nc1cncc(C=O)c1C=O 95769139 169302956 /nfs/dbraw/zinc/30/29/56/169302956.db2.gz TZIGFPUDJREGAV-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1cncc(N)c1Cl 45329575 169302967 /nfs/dbraw/zinc/30/29/67/169302967.db2.gz ZREDVNRHGOPLJB-UHFFFAOYSA-N 0 0 143.577 0.899 10 0 ACAERN Nc1cncc(-c2ccc(N)nn2)c1 72204668 169302977 /nfs/dbraw/zinc/30/29/77/169302977.db2.gz CWUOEUQTQKLRAU-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1cnn(CCCCCO)c1 51021235 169302979 /nfs/dbraw/zinc/30/29/79/169302979.db2.gz XQYFKJLOXSIZGO-UHFFFAOYSA-N 0 0 169.228 0.628 10 0 ACAERN Nc1cncc(-n2ccccc2=O)c1 72192817 169302988 /nfs/dbraw/zinc/30/29/88/169302988.db2.gz WLIVOEZHGIXXHW-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN Nc1cnn(-c2cnccn2)c1 40516479 169302995 /nfs/dbraw/zinc/30/29/95/169302995.db2.gz MYJFZQVCKDBOLO-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1cnccc1NC(=O)NC1CC1 62726033 169302999 /nfs/dbraw/zinc/30/29/99/169302999.db2.gz IOOWHWNXSUZFSZ-UHFFFAOYSA-N 0 0 192.222 0.948 10 0 ACAERN Nc1cnn(C[C@@H](O)c2cc[nH]c2)c1 77276909 169303005 /nfs/dbraw/zinc/30/30/05/169303005.db2.gz QRPWQWUGDLCGEQ-SECBINFHSA-N 0 0 192.222 0.527 10 0 ACAERN Nc1cnn(C[C@@H](O)c2ccc[nH]2)c1 77276900 169303007 /nfs/dbraw/zinc/30/30/07/169303007.db2.gz QZYVDAFRBSCXHU-SECBINFHSA-N 0 0 192.222 0.527 10 0 ACAERN Nc1cnn(-c2ccc(Cl)nn2)c1 35728309 169303008 /nfs/dbraw/zinc/30/30/08/169303008.db2.gz AKRBLAANEJEVMV-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cnn(C[C@@H](O)c2ccco2)c1 26510480 169303026 /nfs/dbraw/zinc/30/30/26/169303026.db2.gz TWGOJPOBOMJRCR-MRVPVSSYSA-N 0 0 193.206 0.792 10 0 ACAERN Nc1cnn(-c2ccc(F)cn2)c1 41045528 169303060 /nfs/dbraw/zinc/30/30/60/169303060.db2.gz VQWOIHVABMCWTQ-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1cncc(-c2cncnc2)n1 44121676 169303073 /nfs/dbraw/zinc/30/30/73/169303073.db2.gz JCMHUSCHDSUEGY-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnn(CCOCC2CC2)c1 50615135 169303090 /nfs/dbraw/zinc/30/30/90/169303090.db2.gz SKQBPHNVBSIZKT-UHFFFAOYSA-N 0 0 181.239 0.892 10 0 ACAERN Nc1cnn(CC(=O)OC(F)F)c1 41048073 169303095 /nfs/dbraw/zinc/30/30/95/169303095.db2.gz BUPFZVGBRKEQLS-UHFFFAOYSA-N 0 0 191.137 0.231 10 0 ACAERN Nc1cnccc1-c1nc[nH]n1 105583971 169303115 /nfs/dbraw/zinc/30/31/15/169303115.db2.gz VCBPKTMLHVLAPC-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1cnn(CCSCCO)c1 50615269 169303125 /nfs/dbraw/zinc/30/31/25/169303125.db2.gz GMSFYLYZFNRIEV-UHFFFAOYSA-N 0 0 187.268 0.191 10 0 ACAERN Nc1nc(NCc2cccnc2)n[nH]1 95629538 169303244 /nfs/dbraw/zinc/30/32/44/169303244.db2.gz SCJUBYFSOJHAHI-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1cnnc2cccnc12 24602632 169303251 /nfs/dbraw/zinc/30/32/51/169303251.db2.gz DTTAHMIJEWKZCH-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Nc1csc(-n2cccn2)n1 72192497 169303280 /nfs/dbraw/zinc/30/32/80/169303280.db2.gz FDGCNKCFQXCRGA-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1csc2nccn12 82522308 169303285 /nfs/dbraw/zinc/30/32/85/169303285.db2.gz XGLWYTNDJLHBPZ-UHFFFAOYSA-N 0 0 139.183 0.978 10 0 ACAERN Nc1nc(NCc2ccccn2)n[nH]1 95629540 169303287 /nfs/dbraw/zinc/30/32/87/169303287.db2.gz BZSQQLRJLYADLW-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1cnn([C@H]2CCCC[C@@H]2O)c1 54600262 169303296 /nfs/dbraw/zinc/30/32/96/169303296.db2.gz GJCFSXKZODDQBJ-IUCAKERBSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1cnn(C[C@H](O)c2cc[nH]c2)c1 77276913 169303320 /nfs/dbraw/zinc/30/33/20/169303320.db2.gz QRPWQWUGDLCGEQ-VIFPVBQESA-N 0 0 192.222 0.527 10 0 ACAERN Nc1n[nH]cc1C(=O)NCC1CCC1 37181168 169303325 /nfs/dbraw/zinc/30/33/25/169303325.db2.gz RWQLHPUSNRDDMD-UHFFFAOYSA-N 0 0 194.238 0.522 10 0 ACAERN Nc1cnnc2cccn12 39078090 169303346 /nfs/dbraw/zinc/30/33/46/169303346.db2.gz BNXCBQYIDHTAFZ-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1n[nH]c2ccc(C=O)cc12 82405119 169303354 /nfs/dbraw/zinc/30/33/54/169303354.db2.gz HNXGXWALYGQBSZ-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1cnn([C@@H]2CCC[C@H]2O)c1 54599787 169303359 /nfs/dbraw/zinc/30/33/59/169303359.db2.gz SIMOQGRXDXORFD-HTQZYQBOSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1cnn2cc(O)ccc12 39048394 169303372 /nfs/dbraw/zinc/30/33/72/169303372.db2.gz ZURPLDDPRLBDCJ-UHFFFAOYSA-N 0 0 149.153 0.622 10 0 ACAERN Nc1[nH]nc2nc(Cl)ncc12 258099819 169303392 /nfs/dbraw/zinc/30/33/92/169303392.db2.gz XQWKUQLJRAFCSQ-UHFFFAOYSA-N 0 0 169.575 0.589 10 0 ACAERN Nc1n[nH]c(=O)c2sccc12 4301982 169303415 /nfs/dbraw/zinc/30/34/15/169303415.db2.gz FOUOYLRXCBMKAJ-UHFFFAOYSA-N 0 0 167.193 0.567 10 0 ACAERN Nc1csc(-n2ccnc2)n1 72192494 169303458 /nfs/dbraw/zinc/30/34/58/169303458.db2.gz SDEBRSJWQBQKQG-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1cnn([C@H]2CCCC[C@H]2O)c1 54600264 169303482 /nfs/dbraw/zinc/30/34/82/169303482.db2.gz GJCFSXKZODDQBJ-DTWKUNHWSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1cnnc2[nH]c(=S)[nH]c12 45821171 169303503 /nfs/dbraw/zinc/30/35/03/169303503.db2.gz XILUEXDRQUCGOT-UHFFFAOYSA-N 0 0 167.197 0.598 10 0 ACAERN Nc1csc(-c2cnc(N)nc2)n1 72191744 169303518 /nfs/dbraw/zinc/30/35/18/169303518.db2.gz GXKBEOLHXLIOIE-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1n[nH]c(=O)n1-c1ccccc1 25490367 169303536 /nfs/dbraw/zinc/30/35/36/169303536.db2.gz BRDCQCQXORUFQS-UHFFFAOYSA-N 0 0 176.179 0.143 10 0 ACAERN Nc1n[nH]cc1C(=O)N1CCCCC1 9238173 169303541 /nfs/dbraw/zinc/30/35/41/169303541.db2.gz WVLIOXDSJYFJPC-UHFFFAOYSA-N 0 0 194.238 0.618 10 0 ACAERN Nc1cnn2ccsc12 82189296 169303571 /nfs/dbraw/zinc/30/35/71/169303571.db2.gz OUEPYOJUMXBKJS-UHFFFAOYSA-N 0 0 139.183 0.978 10 0 ACAERN Nc1cnn(C[C@H](O)c2ccco2)c1 26510483 169303589 /nfs/dbraw/zinc/30/35/89/169303589.db2.gz TWGOJPOBOMJRCR-QMMMGPOBSA-N 0 0 193.206 0.792 10 0 ACAERN Nc1csc(N)c1 5838931 169303594 /nfs/dbraw/zinc/30/35/94/169303594.db2.gz YMEUGSSTDRDSCO-UHFFFAOYSA-N 0 0 114.173 0.913 10 0 ACAERN Nc1n[nH]c(Nc2cccnc2)n1 34155695 169303601 /nfs/dbraw/zinc/30/36/01/169303601.db2.gz IFUMPCXLMHBJQK-UHFFFAOYSA-N 0 0 176.183 0.526 10 0 ACAERN Nc1cnnc(-c2ccc[nH]2)n1 77261319 169303625 /nfs/dbraw/zinc/30/36/25/169303625.db2.gz PQTCQGIXMRTTHK-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1cnn([C@H]2CCC[C@@H]2O)c1 54599786 169303630 /nfs/dbraw/zinc/30/36/30/169303630.db2.gz SIMOQGRXDXORFD-YUMQZZPRSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1cnn(C[C@H](O)c2ccc[nH]2)c1 77276906 169303639 /nfs/dbraw/zinc/30/36/39/169303639.db2.gz QZYVDAFRBSCXHU-VIFPVBQESA-N 0 0 192.222 0.527 10 0 ACAERN Nc1n[nH]c(-n2cccc2)n1 72416952 169303646 /nfs/dbraw/zinc/30/36/46/169303646.db2.gz SDHRNNPWWKZRKD-UHFFFAOYSA-N 0 0 149.157 0.178 10 0 ACAERN Nc1cnnc(-c2cc[nH]c2)n1 77261322 169303682 /nfs/dbraw/zinc/30/36/82/169303682.db2.gz FOYQAJCUNJZYPZ-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1cnn2c(N)cccc12 90600730 169303729 /nfs/dbraw/zinc/30/37/29/169303729.db2.gz AMMRTECEGYRILQ-UHFFFAOYSA-N 0 0 148.169 0.499 10 0 ACAERN Nc1cnnc(-c2ccccn2)n1 77265162 169303739 /nfs/dbraw/zinc/30/37/39/169303739.db2.gz IXOIAAXJSXKDKQ-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1coccc1=O 39120732 169303743 /nfs/dbraw/zinc/30/37/43/169303743.db2.gz VDYQCRGIPBGKFR-UHFFFAOYSA-N 0 0 111.100 0.222 10 0 ACAERN Nc1cnn2ccc(O)cc12 39048397 169303759 /nfs/dbraw/zinc/30/37/59/169303759.db2.gz VYQMOYHOSWBNTF-UHFFFAOYSA-N 0 0 149.153 0.622 10 0 ACAERN Nc1coc(C=O)c1 39118433 169303763 /nfs/dbraw/zinc/30/37/63/169303763.db2.gz KQCXYFRJCARTDO-UHFFFAOYSA-N 0 0 111.100 0.674 10 0 ACAERN Nc1cnn(Cn2ccnc2)c1 62701576 169303770 /nfs/dbraw/zinc/30/37/70/169303770.db2.gz BHZCYWFPQJLLQR-UHFFFAOYSA-N 0 0 163.184 0.168 10 0 ACAERN Nc1n[nH]c2c1CSC2 26506273 169303772 /nfs/dbraw/zinc/30/37/72/169303772.db2.gz AGCNISHRJLBJMP-UHFFFAOYSA-N 0 0 141.199 0.739 10 0 ACAERN Nc1cnn2cccc(O)c12 39048396 169303801 /nfs/dbraw/zinc/30/38/01/169303801.db2.gz JTLSEACOPCGUEO-UHFFFAOYSA-N 0 0 149.153 0.622 10 0 ACAERN Nc1n[nH]cc1C(=O)N1CCCC1 9238168 169303806 /nfs/dbraw/zinc/30/38/06/169303806.db2.gz TVVWIIZNHDKOGO-UHFFFAOYSA-N 0 0 180.211 0.228 10 0 ACAERN Nc1cnn([C@@H]2CCCC[C@@H]2O)c1 54600261 169303814 /nfs/dbraw/zinc/30/38/14/169303814.db2.gz GJCFSXKZODDQBJ-BDAKNGLRSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1n[nH]cc1C(=O)NCC1CC1 36939420 169303821 /nfs/dbraw/zinc/30/38/21/169303821.db2.gz MZFZPGDRSXJMCZ-UHFFFAOYSA-N 0 0 180.211 0.132 10 0 ACAERN Nc1cnnc(-c2cccnc2)n1 77265164 169303870 /nfs/dbraw/zinc/30/38/70/169303870.db2.gz XIAHUXAUFSKAMJ-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1n[nH]c2[nH]c(=S)[nH]c(=O)c12 89222735 169303903 /nfs/dbraw/zinc/30/39/03/169303903.db2.gz SDJOIBBDQRILFS-UHFFFAOYSA-N 0 0 183.196 0.303 10 0 ACAERN Nc1csnc1N 82411742 169303965 /nfs/dbraw/zinc/30/39/65/169303965.db2.gz QHRHDERXRRRRLR-UHFFFAOYSA-N 0 0 115.161 0.308 10 0 ACAERN Nc1n[nH]cc1C(=O)NC1CCCC1 36939364 169303966 /nfs/dbraw/zinc/30/39/66/169303966.db2.gz XHSINWSLQDHYDY-UHFFFAOYSA-N 0 0 194.238 0.664 10 0 ACAERN Nc1csc(CN2CCOCC2)n1 105685358 169303976 /nfs/dbraw/zinc/30/39/76/169303976.db2.gz WQFKHZZJCCEWFS-UHFFFAOYSA-N 0 0 199.279 0.558 10 0 ACAERN Nc1n[nH]cc1C(=O)NC1CCC1 52213612 169303990 /nfs/dbraw/zinc/30/39/90/169303990.db2.gz XQPIDJKVJJCUNP-UHFFFAOYSA-N 0 0 180.211 0.274 10 0 ACAERN Nc1cnnc(-c2ccncc2)n1 77265170 169304040 /nfs/dbraw/zinc/30/40/40/169304040.db2.gz GVCUSAVKERRZKC-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnn([C@@H]2CCCC[C@H]2O)c1 54600263 169304053 /nfs/dbraw/zinc/30/40/53/169304053.db2.gz GJCFSXKZODDQBJ-RKDXNWHRSA-N 0 0 181.239 0.941 10 0 ACAERN Nc1cnn([C@@H]2CCC[C@@H]2O)c1 54599785 169304060 /nfs/dbraw/zinc/30/40/60/169304060.db2.gz SIMOQGRXDXORFD-SFYZADRCSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1cnn(Cn2cccn2)c1 2535128 169304068 /nfs/dbraw/zinc/30/40/68/169304068.db2.gz XQYRPIAACIAXGM-UHFFFAOYSA-N 0 0 163.184 0.168 10 0 ACAERN Nc1cnn([C@H]2CCCOC2)c1 72193415 169304081 /nfs/dbraw/zinc/30/40/81/169304081.db2.gz DPKZUXCLFWRTOD-QMMMGPOBSA-N 0 0 167.212 0.817 10 0 ACAERN NC1=COCC1=O 39133667 169304085 /nfs/dbraw/zinc/30/40/85/169304085.db2.gz XJTFRJNFFXNCJF-UHFFFAOYSA-N 0 0 99.089 0.567 10 0 ACAERN Nc1cnn([C@@H]2CCCOC2)c1 72193414 169304088 /nfs/dbraw/zinc/30/40/88/169304088.db2.gz DPKZUXCLFWRTOD-MRVPVSSYSA-N 0 0 167.212 0.817 10 0 ACAERN Nc1n[nH]c2ccc(O)cc12 39423067 169304106 /nfs/dbraw/zinc/30/41/06/169304106.db2.gz NGQYNCYYCZNOPO-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1cnn([C@H]2CCC[C@H]2O)c1 54599788 169304109 /nfs/dbraw/zinc/30/41/09/169304109.db2.gz SIMOQGRXDXORFD-JGVFFNPUSA-N 0 0 167.212 0.551 10 0 ACAERN Nc1nc(-n2ccnc2)cs1 72192580 169304231 /nfs/dbraw/zinc/30/42/31/169304231.db2.gz NYRIPLUVVOOEDV-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1nc(=S)[nH]c2ccnn12 75555125 169304267 /nfs/dbraw/zinc/30/42/67/169304267.db2.gz WVXINOKJPLDHJN-UHFFFAOYSA-N 0 0 167.197 0.369 10 0 ACAERN Nc1n[nH]c(C2CCOCC2)n1 61671338 169304272 /nfs/dbraw/zinc/30/42/72/169304272.db2.gz FKOYPMDLOFWJSA-UHFFFAOYSA-N 0 0 168.200 0.281 10 0 ACAERN Nc1nc(-n2cccn2)cs1 72192577 169304297 /nfs/dbraw/zinc/30/42/97/169304297.db2.gz VMDLQSJXNMATNV-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1[nH+]c(C(=O)[O-])c2ccccn12 75843693 169304338 /nfs/dbraw/zinc/30/43/38/169304338.db2.gz KCQLWNGDKZJCAI-UHFFFAOYSA-N 0 0 177.163 0.615 10 0 ACAERN Nc1nc(-c2ccccn2)cc(=O)[nH]1 72417269 169304355 /nfs/dbraw/zinc/30/43/55/169304355.db2.gz UCRSSYRSTYYAAY-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Nc1n[nH]c(-c2ccon2)n1 44586000 169304372 /nfs/dbraw/zinc/30/43/72/169304372.db2.gz YVRQJWSVSBEDMQ-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN Nc1[nH]c(=S)nc2nccnc12 75569175 169304394 /nfs/dbraw/zinc/30/43/94/169304394.db2.gz UIRJHTZMBGWBCN-UHFFFAOYSA-N 0 0 179.208 0.665 10 0 ACAERN Nc1nc(-c2ccccc2)cc[n+]1[O-] 225378 169304411 /nfs/dbraw/zinc/30/44/11/169304411.db2.gz YWRVUPYBXNCILR-UHFFFAOYSA-N 0 0 187.202 0.964 10 0 ACAERN Nc1nc(-c2ncno2)cs1 55189506 169304450 /nfs/dbraw/zinc/30/44/50/169304450.db2.gz KYVTWBVPWVTNQL-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Nc1n[nH]c(-c2cc(F)ccc2N)n1 41050673 169304500 /nfs/dbraw/zinc/30/45/00/169304500.db2.gz FJVDXWZEIDTSGC-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN Nc1nc(-c2cc[nH]c2)cn1N 71495704 169304503 /nfs/dbraw/zinc/30/45/03/169304503.db2.gz VDPGDFPTKNJFRP-UHFFFAOYSA-N 0 0 163.184 0.174 10 0 ACAERN Nc1nc(=O)[nH]cc1Cc1ccco1 19729650 169304507 /nfs/dbraw/zinc/30/45/07/169304507.db2.gz OPICJUGLRCMYBR-UHFFFAOYSA-N 0 0 191.190 0.536 10 0 ACAERN Nc1nc(-c2nc[nH]n2)cs1 55189622 169304522 /nfs/dbraw/zinc/30/45/22/169304522.db2.gz FSIGUSVXSZTMFW-UHFFFAOYSA-N 0 0 167.197 0.510 10 0 ACAERN Nc1n[nH]c(-c2ccc(N)s2)n1 41050749 169304543 /nfs/dbraw/zinc/30/45/43/169304543.db2.gz UBOYQTGCQFXUJL-UHFFFAOYSA-N 0 0 181.224 0.698 10 0 ACAERN Nc1nc(C(F)(F)F)ncc1C=O 95764061 169304551 /nfs/dbraw/zinc/30/45/51/169304551.db2.gz CCUCOUJCNASVHL-UHFFFAOYSA-N 0 0 191.112 0.890 10 0 ACAERN Nc1n[nH]c(-c2c(N)cccc2F)n1 41050665 169304554 /nfs/dbraw/zinc/30/45/54/169304554.db2.gz IAJBMTDHNGOLGH-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN Nc1nc(-c2ccccc2)n[nH]c1=O 75578419 169304563 /nfs/dbraw/zinc/30/45/63/169304563.db2.gz SOJCVKYPXGURBD-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Nc1nc(=S)[nH]cc1CO 47818671 169304565 /nfs/dbraw/zinc/30/45/65/169304565.db2.gz SYEXSRPCRHJLQO-UHFFFAOYSA-N 0 0 157.198 0.214 10 0 ACAERN Nc1nc(-c2ccccn2)no1 29413121 169304582 /nfs/dbraw/zinc/30/45/82/169304582.db2.gz SUMFUTVGQFEHRJ-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1nc(-c2cccc[n+]2[O-])ns1 67173658 169304596 /nfs/dbraw/zinc/30/45/96/169304596.db2.gz IRYWURCXIJGBNU-UHFFFAOYSA-N 0 0 194.219 0.421 10 0 ACAERN Nc1nc(-c2ccncc2)no1 52708753 169304611 /nfs/dbraw/zinc/30/46/11/169304611.db2.gz XMOHGESNXFJGNF-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1nc(C(=O)c2ccccc2)no1 3630607 169304633 /nfs/dbraw/zinc/30/46/33/169304633.db2.gz XIGVHZSEHDMALI-UHFFFAOYSA-N 0 0 189.174 0.883 10 0 ACAERN Nc1nc(C(=O)N2CCCC2)cs1 55176893 169304650 /nfs/dbraw/zinc/30/46/50/169304650.db2.gz WFJBQKMHLLEDBN-UHFFFAOYSA-N 0 0 197.263 0.961 10 0 ACAERN Nc1nc(C(=O)NCC2CC2)cs1 55176972 169304671 /nfs/dbraw/zinc/30/46/71/169304671.db2.gz FKCIPTPIERSRGO-UHFFFAOYSA-N 0 0 197.263 0.865 10 0 ACAERN Nc1n[nH]c(-c2ccc(F)cc2N)n1 41050720 169304683 /nfs/dbraw/zinc/30/46/83/169304683.db2.gz YKDQGDWLXNSRMW-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN Nc1nc(-c2ccco2)no1 41167125 169304719 /nfs/dbraw/zinc/30/47/19/169304719.db2.gz WGNVHAWRNIUAMF-UHFFFAOYSA-N 0 0 151.125 0.912 10 0 ACAERN Nc1nc(-c2cccs2)cn1N 71498173 169304733 /nfs/dbraw/zinc/30/47/33/169304733.db2.gz RHNWIHHPRABBOY-UHFFFAOYSA-N 0 0 180.236 0.908 10 0 ACAERN Nc1n[nH]c(-c2cscn2)n1 62354731 169304736 /nfs/dbraw/zinc/30/47/36/169304736.db2.gz CKCKAUKRJCFBFU-UHFFFAOYSA-N 0 0 167.197 0.510 10 0 ACAERN Nc1nc(-c2cnccn2)no1 52708785 169304747 /nfs/dbraw/zinc/30/47/47/169304747.db2.gz OBATYFRMMOXEGW-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN Nc1n[nH]c(-c2csc(N)n2)n1 55189591 169304757 /nfs/dbraw/zinc/30/47/57/169304757.db2.gz NLNZLYZLFHENFE-UHFFFAOYSA-N 0 0 182.212 0.093 10 0 ACAERN Nc1n[nH]nc1C(=O)c1ccccc1 75578389 169304788 /nfs/dbraw/zinc/30/47/88/169304788.db2.gz NVPWDMSVICYBCB-UHFFFAOYSA-N 0 0 188.190 0.618 10 0 ACAERN Nc1n[nH]c(C(=O)NC2CCCC2)n1 55163877 169304813 /nfs/dbraw/zinc/30/48/13/169304813.db2.gz NXIXVXHTCKZYCV-UHFFFAOYSA-N 0 0 195.226 0.059 10 0 ACAERN Nc1nc(=O)[nH]cc1C1CC1 34477087 169304835 /nfs/dbraw/zinc/30/48/35/169304835.db2.gz RIEBEZXLKZFKGX-UHFFFAOYSA-N 0 0 151.169 0.230 10 0 ACAERN Nc1[nH]c(-c2cc[nH]c2)c(C(=O)[O-])[nH+]1 82530549 169304840 /nfs/dbraw/zinc/30/48/40/169304840.db2.gz PQJLQWUEJUYOJQ-UHFFFAOYSA-N 0 0 192.178 0.685 10 0 ACAERN Nc1n[nH]c(-c2sccc2N)n1 41050717 169304860 /nfs/dbraw/zinc/30/48/60/169304860.db2.gz FLTXZUBWIUFCOB-UHFFFAOYSA-N 0 0 181.224 0.698 10 0 ACAERN Nc1nc(-c2ncccn2)no1 52708778 169304927 /nfs/dbraw/zinc/30/49/27/169304927.db2.gz OOLSGMDQVFGWKO-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN Nc1nc(=O)[nH]c2sccc12 59131023 169304947 /nfs/dbraw/zinc/30/49/47/169304947.db2.gz WWKWWGIKNDEUJE-UHFFFAOYSA-N 0 0 167.193 0.567 10 0 ACAERN Nc1n[nH]c(-c2ccc(N)c(O)c2)n1 41050648 169304958 /nfs/dbraw/zinc/30/49/58/169304958.db2.gz FKINEXLEMKXIGZ-UHFFFAOYSA-N 0 0 191.194 0.342 10 0 ACAERN Nc1nc(C2N=NC(=O)N2)cs1 55189620 169304962 /nfs/dbraw/zinc/30/49/62/169304962.db2.gz JLACEPWFWIKVFF-UHFFFAOYSA-N 0 0 183.196 0.216 10 0 ACAERN Nc1[nH]c(-c2ccc[nH]2)c(C(=O)[O-])[nH+]1 77276725 169304988 /nfs/dbraw/zinc/30/49/88/169304988.db2.gz JXPTXBDTIGZUDA-UHFFFAOYSA-N 0 0 192.178 0.685 10 0 ACAERN Nc1nc(-c2ccccc2)nn1N 3641831 169305001 /nfs/dbraw/zinc/30/50/01/169305001.db2.gz AMQVYMMYAWYAJK-UHFFFAOYSA-N 0 0 175.195 0.241 10 0 ACAERN Nc1n[nH]c(-c2ccsc2N)n1 104331070 169305026 /nfs/dbraw/zinc/30/50/26/169305026.db2.gz ADJFJXOOFSAPNK-UHFFFAOYSA-N 0 0 181.224 0.698 10 0 ACAERN Nc1nc(C=O)ccc1C=O 95773401 169305027 /nfs/dbraw/zinc/30/50/27/169305027.db2.gz ZVWHZIMEZIKACN-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1nc(-c2ccco2)cc(=O)[nH]1 34070449 169305048 /nfs/dbraw/zinc/30/50/48/169305048.db2.gz NYIAZZJLYOPGMY-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1nc(-c2ccoc2)cc(=O)[nH]1 75567157 169305059 /nfs/dbraw/zinc/30/50/59/169305059.db2.gz KJNCMTXZPLWKAQ-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1ncc(N)c(=S)[nH]1 95932864 169305066 /nfs/dbraw/zinc/30/50/66/169305066.db2.gz ANWFYAYWUIPWEG-UHFFFAOYSA-N 0 0 142.187 0.304 10 0 ACAERN Nc1n[nH]c(CC2CC2)n1 49729213 169305146 /nfs/dbraw/zinc/30/51/46/169305146.db2.gz MMKMOQFPZJTMNR-UHFFFAOYSA-N 0 0 138.174 0.339 10 0 ACAERN Nc1n[nH]c(-c2ccc(F)c(N)c2)n1 41050646 169305165 /nfs/dbraw/zinc/30/51/65/169305165.db2.gz VRWAFQOVVGTOHR-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN Nc1nc(N)c2ccoc2n1 59696669 169305254 /nfs/dbraw/zinc/30/52/54/169305254.db2.gz RNNFQNYQUXVGDB-UHFFFAOYSA-N 0 0 150.141 0.387 10 0 ACAERN Nc1nc(CO)nc2ccsc12 39269423 169305297 /nfs/dbraw/zinc/30/52/97/169305297.db2.gz RMRWIIMHHNKFCV-UHFFFAOYSA-N 0 0 181.220 0.766 10 0 ACAERN Nc1nc(F)ncc1Cl 32189356 169305302 /nfs/dbraw/zinc/30/53/02/169305302.db2.gz GQMUSPJIDCLALP-UHFFFAOYSA-N 0 0 147.540 0.851 10 0 ACAERN Nc1nc(N)c2c(F)c(N)ccc2n1 5387527 169305312 /nfs/dbraw/zinc/30/53/12/169305312.db2.gz TUUQLPPTCMNQIR-UHFFFAOYSA-N 0 0 193.185 0.516 10 0 ACAERN Nc1nc(Cl)cnc1CO 79052224 169305336 /nfs/dbraw/zinc/30/53/36/169305336.db2.gz MELUTTBXIFCSMW-UHFFFAOYSA-N 0 0 159.576 0.205 10 0 ACAERN Nc1n[nH]c(Cc2ccccc2N)n1 53200702 169305347 /nfs/dbraw/zinc/30/53/47/169305347.db2.gz FPDLERWDAZRIFO-UHFFFAOYSA-N 0 0 189.222 0.560 10 0 ACAERN Nc1nc(F)c(N)c(N)c1F 39135611 169305421 /nfs/dbraw/zinc/30/54/21/169305421.db2.gz KMFJGRQMEMXBSR-UHFFFAOYSA-N 0 0 160.127 0.106 10 0 ACAERN Nc1nc(N)c2nc(Cl)cnc2n1 32233675 169305423 /nfs/dbraw/zinc/30/54/23/169305423.db2.gz OTYIEMDMJHKNBP-UHFFFAOYSA-N 0 0 196.601 0.238 10 0 ACAERN Nc1n[nH]c(Cc2ccccn2)n1 27645858 169305432 /nfs/dbraw/zinc/30/54/32/169305432.db2.gz NKSXTZQHEAIDSX-UHFFFAOYSA-N 0 0 175.195 0.373 10 0 ACAERN Nc1nc(Cl)cc2ncnn12 253575852 169305442 /nfs/dbraw/zinc/30/54/42/169305442.db2.gz VCPZTKBVXZWSDO-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN Nc1nc(Cc2ncno2)cs1 40454014 169305457 /nfs/dbraw/zinc/30/54/57/169305457.db2.gz QYCKKZUQXUHURF-UHFFFAOYSA-N 0 0 182.208 0.699 10 0 ACAERN Nc1n[nH]c(Cc2ccncc2)n1 27645852 169305482 /nfs/dbraw/zinc/30/54/82/169305482.db2.gz PFHLZWKCICWZFZ-UHFFFAOYSA-N 0 0 175.195 0.373 10 0 ACAERN Nc1n[nH]c(Cc2csc(N)n2)n1 41050678 169305490 /nfs/dbraw/zinc/30/54/90/169305490.db2.gz RRKZXPXFVLOMLF-UHFFFAOYSA-N 0 0 196.239 0.016 10 0 ACAERN Nc1nc(N2CCCC2)ns1 20388060 169305492 /nfs/dbraw/zinc/30/54/92/169305492.db2.gz FBNDUFVKIUSZFE-UHFFFAOYSA-N 0 0 170.241 0.721 10 0 ACAERN Nc1nc(Cl)nc(NC2CC2)n1 2382767 169305501 /nfs/dbraw/zinc/30/55/01/169305501.db2.gz OFMQRQUUPYBUND-UHFFFAOYSA-N 0 0 185.618 0.682 10 0 ACAERN Nc1nc(Cl)nc2ncncc12 42684433 169305529 /nfs/dbraw/zinc/30/55/29/169305529.db2.gz QSKHDOXVSOEEPH-UHFFFAOYSA-N 0 0 181.586 0.655 10 0 ACAERN Nc1nc(Cl)nc(-n2cccn2)n1 61538410 169305555 /nfs/dbraw/zinc/30/55/55/169305555.db2.gz RDIYSARTWDVJBS-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN Nc1nc(N)c2cc(CO)ccc2n1 5974305 169305567 /nfs/dbraw/zinc/30/55/67/169305567.db2.gz PPNGJOWRIQGLBC-UHFFFAOYSA-N 0 0 190.206 0.287 10 0 ACAERN Nc1n[nH]c(CNc2ccccc2)n1 6393061 169305616 /nfs/dbraw/zinc/30/56/16/169305616.db2.gz KNLDSLNEICVWSW-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1nc(Cl)nc(-n2ccnc2)n1 61538411 169305689 /nfs/dbraw/zinc/30/56/89/169305689.db2.gz VWZHOZYXOULWFR-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN Nc1nc(C[C@H]2CCCO2)ns1 36753219 169305695 /nfs/dbraw/zinc/30/56/95/169305695.db2.gz YOPNFAHROHGATF-RXMQYKEDSA-N 0 0 185.252 0.842 10 0 ACAERN Nc1nc(N)c2cccnc2n1 330522 169305709 /nfs/dbraw/zinc/30/57/09/169305709.db2.gz LYXZTYXDCZQKSS-UHFFFAOYSA-N 0 0 161.168 0.189 10 0 ACAERN Nc1nc(N2CCCC2)ncc1F 59549661 169305719 /nfs/dbraw/zinc/30/57/19/169305719.db2.gz WZMSSXWTYXDHPM-UHFFFAOYSA-N 0 0 182.202 0.798 10 0 ACAERN Nc1nc(C[C@@H]2CCCO2)ns1 36753221 169305737 /nfs/dbraw/zinc/30/57/37/169305737.db2.gz YOPNFAHROHGATF-YFKPBYRVSA-N 0 0 185.252 0.842 10 0 ACAERN Nc1n[nH]c(Cc2cccnc2)n1 27657781 169305751 /nfs/dbraw/zinc/30/57/51/169305751.db2.gz BXZMHDLPJRBVDQ-UHFFFAOYSA-N 0 0 175.195 0.373 10 0 ACAERN Nc1nc(Cl)c2cnoc2n1 98103229 169305778 /nfs/dbraw/zinc/30/57/78/169305778.db2.gz ZXCYWZHIOQOKMA-UHFFFAOYSA-N 0 0 170.559 0.853 10 0 ACAERN Nc1nc(N)c2cc(C=O)cnc2n1 34414449 169305780 /nfs/dbraw/zinc/30/57/80/169305780.db2.gz UYUUMAIFLCHISV-UHFFFAOYSA-N 0 0 189.178 0.002 10 0 ACAERN Nc1nc(Cc2cccnc2)no1 53137110 169305791 /nfs/dbraw/zinc/30/57/91/169305791.db2.gz KJMGCZQQCSQSMM-UHFFFAOYSA-N 0 0 176.179 0.638 10 0 ACAERN Nc1nc(N2CCC2)c2[nH]cnc2n1 142062253 169305805 /nfs/dbraw/zinc/30/58/05/169305805.db2.gz VIHOKLDQONOBGG-UHFFFAOYSA-N 0 0 190.210 0.145 10 0 ACAERN Nc1nc(F)c2[nH]cnc2n1 34382759 169305818 /nfs/dbraw/zinc/30/58/18/169305818.db2.gz UEPHHWZTSMVBMM-UHFFFAOYSA-N 0 0 153.120 0.074 10 0 ACAERN Nc1nc(Cl)cc2nccn12 238652300 169305820 /nfs/dbraw/zinc/30/58/20/169305820.db2.gz MFERPCIZFOLCGM-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN Nc1nc(Cl)nc2nccnc12 39311503 169305822 /nfs/dbraw/zinc/30/58/22/169305822.db2.gz JAPFNSRLYRSKGB-UHFFFAOYSA-N 0 0 181.586 0.655 10 0 ACAERN Nc1nc(N)c2c(=O)cccc-2[nH]1 27518645 169305841 /nfs/dbraw/zinc/30/58/41/169305841.db2.gz PKIDWWTXAGFKQJ-UHFFFAOYSA-N 0 0 176.179 0.500 10 0 ACAERN Nc1nc(CSCCO)cs1 36335894 169305867 /nfs/dbraw/zinc/30/58/67/169305867.db2.gz WNHRNCWJOXAOCS-UHFFFAOYSA-N 0 0 190.293 0.951 10 0 ACAERN Nc1nc(F)c(C=O)c(F)n1 39063340 169305893 /nfs/dbraw/zinc/30/58/93/169305893.db2.gz NUIIJNBECPKICU-UHFFFAOYSA-N 0 0 159.095 0.150 10 0 ACAERN Nc1nc(Cn2ccnc2)cs1 36732548 169305911 /nfs/dbraw/zinc/30/59/11/169305911.db2.gz KBXDKOUIEWKRNA-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN Nc1nc(Cl)nc2c[nH]nc12 89211832 169305916 /nfs/dbraw/zinc/30/59/16/169305916.db2.gz PEUOOGVJAYOZTP-UHFFFAOYSA-N 0 0 169.575 0.589 10 0 ACAERN Nc1nc(Cc2nnc[nH]2)cs1 42040873 169305917 /nfs/dbraw/zinc/30/59/17/169305917.db2.gz ZNMYHDSNCYPWEI-UHFFFAOYSA-N 0 0 181.224 0.434 10 0 ACAERN Nc1nc(C[C@@H]2CCCO2)no1 52708747 169305930 /nfs/dbraw/zinc/30/59/30/169305930.db2.gz UAVFPEYYRLVOIG-YFKPBYRVSA-N 0 0 169.184 0.373 10 0 ACAERN Nc1nc(C[C@H]2CCCO2)no1 52708745 169305933 /nfs/dbraw/zinc/30/59/33/169305933.db2.gz UAVFPEYYRLVOIG-RXMQYKEDSA-N 0 0 169.184 0.373 10 0 ACAERN Nc1nc(N)nc(-c2cccs2)n1 1869713 169305959 /nfs/dbraw/zinc/30/59/59/169305959.db2.gz ATTKZMCIEMDLPY-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1nc(N2CCOCC2)cs1 36478349 169305979 /nfs/dbraw/zinc/30/59/79/169305979.db2.gz VWUGWIIMTHCFPM-UHFFFAOYSA-N 0 0 185.252 0.562 10 0 ACAERN Nc1nc(F)nc(F)c1F 39053785 169305984 /nfs/dbraw/zinc/30/59/84/169305984.db2.gz FNFKFFDDILKMPE-UHFFFAOYSA-N 0 0 149.075 0.476 10 0 ACAERN Nc1nc(O)c(C2CCCC2)c(=O)[nH]1 12653950 169306006 /nfs/dbraw/zinc/30/60/06/169306006.db2.gz XBNVHELIBGQKTL-UHFFFAOYSA-N 0 0 195.222 0.715 10 0 ACAERN Nc1nc(Cl)c[nH]1 34372301 169306053 /nfs/dbraw/zinc/30/60/53/169306053.db2.gz RSTDUGMZOKUXMY-UHFFFAOYSA-N 0 0 117.539 0.645 10 0 ACAERN Nc1nc(CO)nc2ccccc12 36761507 169306091 /nfs/dbraw/zinc/30/60/91/169306091.db2.gz JWSJBUAGNONAJW-UHFFFAOYSA-N 0 0 175.191 0.704 10 0 ACAERN Nc1nc(N2CCCCC2)no1 75556289 169306110 /nfs/dbraw/zinc/30/61/10/169306110.db2.gz GWNLNJFBOVHIIX-UHFFFAOYSA-N 0 0 168.200 0.642 10 0 ACAERN Nc1nc(CO)nc2sccc12 50832820 169306150 /nfs/dbraw/zinc/30/61/50/169306150.db2.gz ODVVBFDONPHLBE-UHFFFAOYSA-N 0 0 181.220 0.766 10 0 ACAERN Nc1nc(Cn2cncn2)cs1 36732547 169306151 /nfs/dbraw/zinc/30/61/51/169306151.db2.gz BKVZIEOXUDSUAS-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN Nc1nc(N)n(Cc2ccccc2)n1 39206393 169306168 /nfs/dbraw/zinc/30/61/68/169306168.db2.gz DTBAHABMYQSEBZ-UHFFFAOYSA-N 0 0 189.222 0.491 10 0 ACAERN Nc1nc(F)cc(CF)n1 39052701 169306176 /nfs/dbraw/zinc/30/61/76/169306176.db2.gz QSBMFLDLAFQDJD-UHFFFAOYSA-N 0 0 145.112 0.667 10 0 ACAERN Nc1nc(Cc2ccccn2)no1 52708759 169306215 /nfs/dbraw/zinc/30/62/15/169306215.db2.gz GANCPUBAWOYJMG-UHFFFAOYSA-N 0 0 176.179 0.638 10 0 ACAERN Nc1nc2c(Cl)nccc2c(=O)[nH]1 261506861 169306229 /nfs/dbraw/zinc/30/62/29/169306229.db2.gz BRURRVJBXOOBAE-UHFFFAOYSA-N 0 0 196.597 0.966 10 0 ACAERN Nc1n[nH]c(Cc2cccc(O)c2)n1 42417800 169306249 /nfs/dbraw/zinc/30/62/49/169306249.db2.gz DDCSRAPYSNPQJJ-UHFFFAOYSA-N 0 0 190.206 0.683 10 0 ACAERN Nc1nc2c3ccccc3ncn2n1 26441929 169306378 /nfs/dbraw/zinc/30/63/78/169306378.db2.gz YZFJZCCYZJWAHS-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN Nc1nc2cc(Cl)nnc2o1 75560599 169306397 /nfs/dbraw/zinc/30/63/97/169306397.db2.gz CSTRFRYACNOHCG-UHFFFAOYSA-N 0 0 170.559 0.853 10 0 ACAERN Nc1nc2c(N)ncnc2s1 17376067 169306419 /nfs/dbraw/zinc/30/64/19/169306419.db2.gz LCIVXCDZRALGGT-UHFFFAOYSA-N 0 0 167.197 0.251 10 0 ACAERN Nc1nc2c3c(noc3n1)CCS2 82387463 169306428 /nfs/dbraw/zinc/30/64/28/169306428.db2.gz ZBRXXWASCXBDCE-UHFFFAOYSA-N 0 0 194.219 0.848 10 0 ACAERN Nc1nc2cc3c(cc2[nH]1)CNC3=O 95922773 169306449 /nfs/dbraw/zinc/30/64/49/169306449.db2.gz OVQIEVXVRFTYQY-UHFFFAOYSA-N 0 0 188.190 0.389 10 0 ACAERN Nc1nc2c3c([nH]nc3n1)CCS2 82388253 169306452 /nfs/dbraw/zinc/30/64/52/169306452.db2.gz ANNSVQIWIJKIER-UHFFFAOYSA-N 0 0 193.235 0.583 10 0 ACAERN Nc1nc([C@H]2CCCCN2)ns1 82393136 169306459 /nfs/dbraw/zinc/30/64/59/169306459.db2.gz AVOAEJYQRMCFGY-RXMQYKEDSA-N 0 0 184.268 0.935 10 0 ACAERN Nc1nc2[nH]ncc2s1 84225519 169306520 /nfs/dbraw/zinc/30/65/20/169306520.db2.gz NNQLFSFOHPIJTN-UHFFFAOYSA-N 0 0 140.171 0.602 10 0 ACAERN Nc1nc2cc(C=O)ccc2[nH]1 95922892 169306521 /nfs/dbraw/zinc/30/65/21/169306521.db2.gz OTYYSRAFUKPFCL-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1[nH]c(=S)nc2[nH]c(=S)[nH]c12 17044032 169306527 /nfs/dbraw/zinc/30/65/27/169306527.db2.gz OUWDIHOALQAIAX-UHFFFAOYSA-N 0 0 199.264 0.513 10 0 ACAERN Nc1n[nH]c([C@@H]2CCCCO2)n1 50960581 169306528 /nfs/dbraw/zinc/30/65/28/169306528.db2.gz XKFBYKLBOFJUSC-YFKPBYRVSA-N 0 0 168.200 0.629 10 0 ACAERN Nc1nc([C@H](O)c2ccccc2)no1 75580054 169306549 /nfs/dbraw/zinc/30/65/49/169306549.db2.gz SZDOIUYKOVLADY-SSDOTTSWSA-N 0 0 191.190 0.734 10 0 ACAERN Nc1nc2c(c(=O)[nH]1)CSC2 75557691 169306551 /nfs/dbraw/zinc/30/65/51/169306551.db2.gz ABOBLFGTVCALSA-UHFFFAOYSA-N 0 0 169.209 0.099 10 0 ACAERN Nc1nc([C@@H](O)c2ccccc2)no1 75580053 169306623 /nfs/dbraw/zinc/30/66/23/169306623.db2.gz SZDOIUYKOVLADY-ZETCQYMHSA-N 0 0 191.190 0.734 10 0 ACAERN Nc1nc([C@@H]2CCCCN2)ns1 82393135 169306689 /nfs/dbraw/zinc/30/66/89/169306689.db2.gz AVOAEJYQRMCFGY-YFKPBYRVSA-N 0 0 184.268 0.935 10 0 ACAERN Nc1nc2ccc(F)cc2c(=O)o1 104396556 169306761 /nfs/dbraw/zinc/30/67/61/169306761.db2.gz DWHUPQUNFQWWHI-UHFFFAOYSA-N 0 0 180.138 0.909 10 0 ACAERN Nc1nc2c(s1)CCC(=O)N2 96032678 169306773 /nfs/dbraw/zinc/30/67/73/169306773.db2.gz CEKHJDXMJGNXLK-UHFFFAOYSA-N 0 0 169.209 0.610 10 0 ACAERN Nc1nc2c(s1)CN(CCCO)C2 62215552 169306784 /nfs/dbraw/zinc/30/67/84/169306784.db2.gz XWXBJCVCLXKFBJ-UHFFFAOYSA-N 0 0 199.279 0.423 10 0 ACAERN Nc1nc2ccc(Cl)cc2n1N 95922895 169306801 /nfs/dbraw/zinc/30/68/01/169306801.db2.gz JNWHLNNMTYMQNI-UHFFFAOYSA-N 0 0 182.614 0.986 10 0 ACAERN Nc1nc(-c2cc[nH]c2)cc(=O)[nH]1 105389816 169306820 /nfs/dbraw/zinc/30/68/20/169306820.db2.gz TYFFWAGZKNHPFD-UHFFFAOYSA-N 0 0 176.179 0.760 10 0 ACAERN Nc1nc2n[nH]cc2c(=S)[nH]1 33835444 169306860 /nfs/dbraw/zinc/30/68/60/169306860.db2.gz CEQNENJYRNPLPQ-UHFFFAOYSA-N 0 0 167.197 0.598 10 0 ACAERN Nc1n[nH]c([C@H]2CCCOC2)n1 62230332 169306892 /nfs/dbraw/zinc/30/68/92/169306892.db2.gz GUQWFFBLOUZHOZ-YFKPBYRVSA-N 0 0 168.200 0.281 10 0 ACAERN Nc1nc2ccc(Cl)nn2n1 238610055 169306920 /nfs/dbraw/zinc/30/69/20/169306920.db2.gz LSYPNSYAJJVVNS-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN Nc1nc2cc(Cl)ccc2[n+]([O-])n1 18719 169306957 /nfs/dbraw/zinc/30/69/57/169306957.db2.gz LAEDKSIYIKKFKE-UHFFFAOYSA-N 0 0 196.597 0.499 10 0 ACAERN Nc1[nH]c(=O)nc2ncccc12 19770033 169306970 /nfs/dbraw/zinc/30/69/70/169306970.db2.gz XLUNPDXLFJFFIR-UHFFFAOYSA-N 0 0 162.152 0.313 10 0 ACAERN Nc1[nH]c(=O)n2c1CCCC2 106070049 169306979 /nfs/dbraw/zinc/30/69/79/169306979.db2.gz HCNGZPCSGLWJQB-UHFFFAOYSA-N 0 0 153.185 0.507 10 0 ACAERN Nc1n[nH]c([C@@H]2CCCOC2)n1 62230335 169307036 /nfs/dbraw/zinc/30/70/36/169307036.db2.gz GUQWFFBLOUZHOZ-RXMQYKEDSA-N 0 0 168.200 0.281 10 0 ACAERN Nc1nc2ccc(F)cc2nc1N 39114142 169307053 /nfs/dbraw/zinc/30/70/53/169307053.db2.gz XJAGHSWVTWHCFK-UHFFFAOYSA-N 0 0 178.170 0.933 10 0 ACAERN Nc1nc2c(c(=O)[nH]1)SCCC2 39593099 169307076 /nfs/dbraw/zinc/30/70/76/169307076.db2.gz OVSRTBOZBHONQW-UHFFFAOYSA-N 0 0 183.236 0.390 10 0 ACAERN Nc1nc2c(c(=O)[nH]1)CCCCC2 71002663 169307091 /nfs/dbraw/zinc/30/70/91/169307091.db2.gz PUIVOQOHXMBGKB-UHFFFAOYSA-N 0 0 179.223 0.621 10 0 ACAERN Nc1n[nH]c(SCc2ncno2)n1 37023926 169307133 /nfs/dbraw/zinc/30/71/33/169307133.db2.gz YAWJFZNSWCWFGB-UHFFFAOYSA-N 0 0 198.211 0.062 10 0 ACAERN Nc1[nH]c2c([nH+]1)CC[C@@H](C(=O)[O-])C2 76126955 169307148 /nfs/dbraw/zinc/30/71/48/169307148.db2.gz KFPFLVLKMDUFFZ-SCSAIBSYSA-N 0 0 181.195 0.181 10 0 ACAERN Nc1[nH]c2ccc(F)c(C(=O)[O-])c2[nH+]1 45800795 169307235 /nfs/dbraw/zinc/30/72/35/169307235.db2.gz BHTSEWJZUHNILD-UHFFFAOYSA-N 0 0 195.153 0.982 10 0 ACAERN Nc1nc([C@H]2CCOC2)ns1 51691249 169307240 /nfs/dbraw/zinc/30/72/40/169307240.db2.gz ROHYDIFPXRDOSJ-BYPYZUCNSA-N 0 0 171.225 0.624 10 0 ACAERN Nc1[nH]c2c([nH+]1)CC[C@H](C(=O)[O-])C2 76126953 169307242 /nfs/dbraw/zinc/30/72/42/169307242.db2.gz KFPFLVLKMDUFFZ-BYPYZUCNSA-N 0 0 181.195 0.181 10 0 ACAERN Nc1nc2c(o1)CCC2 95751936 169307385 /nfs/dbraw/zinc/30/73/85/169307385.db2.gz JDPJNKPKRVJTMP-UHFFFAOYSA-N 0 0 124.143 0.746 10 0 ACAERN Nc1nc2c(c(=O)[nH]1)CSCC2 6419469 169307405 /nfs/dbraw/zinc/30/74/05/169307405.db2.gz KXZXPDWPSWZCNG-UHFFFAOYSA-N 0 0 183.236 0.141 10 0 ACAERN Nc1n[nH]c([C@H]2CCCCO2)n1 50960582 169307418 /nfs/dbraw/zinc/30/74/18/169307418.db2.gz XKFBYKLBOFJUSC-RXMQYKEDSA-N 0 0 168.200 0.629 10 0 ACAERN Nc1n[nH]c(SCc2ncon2)n1 37022499 169307421 /nfs/dbraw/zinc/30/74/21/169307421.db2.gz XXKOKXMWVXFJQS-UHFFFAOYSA-N 0 0 198.211 0.062 10 0 ACAERN Nc1nc([C@@H]2CCOC2)ns1 51691248 169307429 /nfs/dbraw/zinc/30/74/29/169307429.db2.gz ROHYDIFPXRDOSJ-SCSAIBSYSA-N 0 0 171.225 0.624 10 0 ACAERN Nc1[nH+]c2ccccc2n1CC(=O)[O-] 34076235 169307495 /nfs/dbraw/zinc/30/74/95/169307495.db2.gz ZLEPKTDVTFLPQI-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN Nc1ncc(-c2nnc(C=O)o2)s1 83342460 169307500 /nfs/dbraw/zinc/30/75/00/169307500.db2.gz VKXINPWYYIQQDM-UHFFFAOYSA-N 0 0 196.191 0.588 10 0 ACAERN Nc1nc2sc3c(n2n1)CCC3 31891188 169307568 /nfs/dbraw/zinc/30/75/68/169307568.db2.gz KKOAYVBBFNEXBI-UHFFFAOYSA-N 0 0 180.236 0.862 10 0 ACAERN Nc1nc2ccccc2n2nncc12 39115099 169307571 /nfs/dbraw/zinc/30/75/71/169307571.db2.gz FFZHBEONWXFMPA-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN Nc1ncc(-c2cncnc2)cn1 72192109 169307594 /nfs/dbraw/zinc/30/75/94/169307594.db2.gz BANYKLHYPBPGRL-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1ncc(-n2cccn2)s1 72192591 169307652 /nfs/dbraw/zinc/30/76/52/169307652.db2.gz ZRNZUBONIYOGJX-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1ncc(C2OCCO2)s1 44231175 169307673 /nfs/dbraw/zinc/30/76/73/169307673.db2.gz FSAPCQBFCLIMSC-UHFFFAOYSA-N 0 0 172.209 0.771 10 0 ACAERN Nc1[nH+]c2ccccc2[n+]([O-])c1[O-] 100282190 169307683 /nfs/dbraw/zinc/30/76/83/169307683.db2.gz DCXQNFFFKSLKAG-UHFFFAOYSA-N 0 0 177.163 0.156 10 0 ACAERN Nc1ncc(-c2ccncc2)c(N)n1 26276805 169307686 /nfs/dbraw/zinc/30/76/86/169307686.db2.gz UWTQIJQXDOAVOE-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ncc(-c2ccccn2)c(=O)[nH]1 82391472 169307727 /nfs/dbraw/zinc/30/77/27/169307727.db2.gz RMEQIMZNYRHASL-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Nc1ncc(-c2ccc(=O)[nH]c2)cn1 44121293 169307761 /nfs/dbraw/zinc/30/77/61/169307761.db2.gz NGJDSNZRWLOSCG-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Nc1nc2nccc(N)c2s1 89229400 169307772 /nfs/dbraw/zinc/30/77/72/169307772.db2.gz HDFPGCKNGCPJAQ-UHFFFAOYSA-N 0 0 166.209 0.856 10 0 ACAERN Nc1ncc(-c2ccc(=O)[nH]n2)cn1 72204680 169307804 /nfs/dbraw/zinc/30/78/04/169307804.db2.gz ZZFDRJGMVIMGCV-UHFFFAOYSA-N 0 0 189.178 0.221 10 0 ACAERN Nc1ncc(-c2nnc(CO)o2)s1 83342878 169307846 /nfs/dbraw/zinc/30/78/46/169307846.db2.gz VQXSKZGZIASUIB-UHFFFAOYSA-N 0 0 198.207 0.268 10 0 ACAERN Nc1nc2nc(N)c(N)cc2s1 89229528 169307901 /nfs/dbraw/zinc/30/79/01/169307901.db2.gz NCUPNYFSKOVIOV-UHFFFAOYSA-N 0 0 181.224 0.438 10 0 ACAERN Nc1nc2cc(F)cnc2[nH]1 75422849 169307902 /nfs/dbraw/zinc/30/79/02/169307902.db2.gz MFIQFGVTKCRFHL-UHFFFAOYSA-N 0 0 152.132 0.679 10 0 ACAERN Nc1nc2ccccc2n1NC=O 95923092 169307928 /nfs/dbraw/zinc/30/79/28/169307928.db2.gz JAKRNJFXKKQYIY-UHFFFAOYSA-N 0 0 176.179 0.318 10 0 ACAERN Nc1nc2ccccc2n2cnnc12 26378414 169307957 /nfs/dbraw/zinc/30/79/57/169307957.db2.gz JQHGLMJLABTXOL-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN Nc1ncc(Cc2ccco2)c(N)n1 19729604 169307967 /nfs/dbraw/zinc/30/79/67/169307967.db2.gz WIEUKDOUHPXPCT-UHFFFAOYSA-N 0 0 190.206 0.825 10 0 ACAERN Nc1nc2cccc(F)c2c(=O)[nH]1 38865505 169307999 /nfs/dbraw/zinc/30/79/99/169307999.db2.gz MGOAQHCQEHUMJU-UHFFFAOYSA-N 0 0 179.154 0.644 10 0 ACAERN Nc1ncc(-n2ccnc2)s1 72192594 169308037 /nfs/dbraw/zinc/30/80/37/169308037.db2.gz YAINEKFBTRIZGL-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN Nc1nc2cnnc(Cl)c2o1 75560593 169308070 /nfs/dbraw/zinc/30/80/70/169308070.db2.gz MTZKGZPWBABURJ-UHFFFAOYSA-N 0 0 170.559 0.853 10 0 ACAERN Nc1nc2c[nH]nc2s1 95931526 169308107 /nfs/dbraw/zinc/30/81/07/169308107.db2.gz HBOSPOMYQJPFIW-UHFFFAOYSA-N 0 0 140.171 0.602 10 0 ACAERN Nc1ncc(Br)c[n+]1[O-] 255977080 169308136 /nfs/dbraw/zinc/30/81/36/169308136.db2.gz HPJZQBSHRCHFNK-UHFFFAOYSA-N 0 0 190.000 0.060 10 0 ACAERN Nc1nc2cccc(F)c2n1N 75947227 169308181 /nfs/dbraw/zinc/30/81/81/169308181.db2.gz NVAWJLZPXPEPCQ-UHFFFAOYSA-N 0 0 166.159 0.471 10 0 ACAERN Nc1ncc(-c2ncc(N)s2)cn1 72191738 169308190 /nfs/dbraw/zinc/30/81/90/169308190.db2.gz AIWGXROLVKRGJT-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1nc2ns[nH]c-2nc1=S 39115080 169308197 /nfs/dbraw/zinc/30/81/97/169308197.db2.gz SBNOEVQWEROACT-UHFFFAOYSA-N 0 0 185.237 0.352 10 0 ACAERN Nc1ncc(-c2cnc(N)s2)cn1 72204643 169308200 /nfs/dbraw/zinc/30/82/00/169308200.db2.gz IRAGHXBFXBGOQD-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1ncc(CN2CCCC2=O)s1 34839625 169308212 /nfs/dbraw/zinc/30/82/12/169308212.db2.gz UZCGIAGUHNTBAE-UHFFFAOYSA-N 0 0 197.263 0.848 10 0 ACAERN Nc1nc2ccccc2c(=O)o1 13528151 169308216 /nfs/dbraw/zinc/30/82/16/169308216.db2.gz YYPXNAAEYOJYES-UHFFFAOYSA-N 0 0 162.148 0.770 10 0 ACAERN Nc1ncc(C=O)cc1C=O 95773394 169308218 /nfs/dbraw/zinc/30/82/18/169308218.db2.gz ZJHIWBJKGDXPPA-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1ncc(C(F)(F)F)c(N)n1 95709668 169308230 /nfs/dbraw/zinc/30/82/30/169308230.db2.gz KKMDRIGYTIBQEQ-UHFFFAOYSA-N 0 0 178.117 0.660 10 0 ACAERN Nc1nc[nH]c1-c1ncc[nH]1 5117674 169308251 /nfs/dbraw/zinc/30/82/51/169308251.db2.gz GVXIJXXIZORXIM-UHFFFAOYSA-N 0 0 149.157 0.382 10 0 ACAERN Nc1ncc(Cl)o1 85352186 169308266 /nfs/dbraw/zinc/30/82/66/169308266.db2.gz LZBKXVXEOBNEOA-UHFFFAOYSA-N 0 0 118.523 0.910 10 0 ACAERN Nc1nc[nH]c(=S)c1C=O 39062746 169308269 /nfs/dbraw/zinc/30/82/69/169308269.db2.gz COOZSNNUNRBWIS-UHFFFAOYSA-N 0 0 155.182 0.534 10 0 ACAERN Nc1nc2ccccc2n1O 45238505 169308271 /nfs/dbraw/zinc/30/82/71/169308271.db2.gz DDHDMBNNEIQXQM-UHFFFAOYSA-N 0 0 149.153 0.856 10 0 ACAERN Nc1ncc(-c2csc(N)n2)cn1 72204579 169308314 /nfs/dbraw/zinc/30/83/14/169308314.db2.gz CCGOWPKOUCAIKC-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1nc2cccnc2[nH]c1=O 39136104 169308325 /nfs/dbraw/zinc/30/83/25/169308325.db2.gz HAPQPWFCTIERJY-UHFFFAOYSA-N 0 0 162.152 0.313 10 0 ACAERN Nc1ncc(-c2c[nH]c(=O)s2)cn1 72204699 169308367 /nfs/dbraw/zinc/30/83/67/169308367.db2.gz LSKPLGOESHVJIG-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN Nc1[nH+]c2cccc(C(=O)[O-])c2n1N 75947223 169308397 /nfs/dbraw/zinc/30/83/97/169308397.db2.gz WXAYGBALFNUWJI-UHFFFAOYSA-N 0 0 192.178 0.031 10 0 ACAERN Nc1nc(=O)c2cc(C=O)sc2[nH]1 82386810 169308409 /nfs/dbraw/zinc/30/84/09/169308409.db2.gz UOLWNMQHNJNMRP-UHFFFAOYSA-N 0 0 195.203 0.379 10 0 ACAERN Nc1nccc2c(N)nccc12 75544496 169308429 /nfs/dbraw/zinc/30/84/29/169308429.db2.gz ZYPYEWAFTKTRKU-UHFFFAOYSA-N 0 0 160.180 0.794 10 0 ACAERN Nc1ncc2cnsc2n1 59106431 169308469 /nfs/dbraw/zinc/30/84/69/169308469.db2.gz CVCJLEAZSKHZLO-UHFFFAOYSA-N 0 0 152.182 0.669 10 0 ACAERN Nc1ncc(N)c(Cl)n1 39053614 169308487 /nfs/dbraw/zinc/30/84/87/169308487.db2.gz WHYVENFABMPERF-UHFFFAOYSA-N 0 0 144.565 0.294 10 0 ACAERN Nc1ncc2c(n1)CSC2 96675836 169308552 /nfs/dbraw/zinc/30/85/52/169308552.db2.gz WNQUYWQQMLECMX-UHFFFAOYSA-N 0 0 153.210 0.806 10 0 ACAERN Nc1ncc(N2CCOCC2)s1 72193220 169308562 /nfs/dbraw/zinc/30/85/62/169308562.db2.gz LXGWQRZTMXETBO-UHFFFAOYSA-N 0 0 185.252 0.562 10 0 ACAERN Nc1nccc2c1ncn2CCO 27524501 169308587 /nfs/dbraw/zinc/30/85/87/169308587.db2.gz OARATPMBAGYXEZ-UHFFFAOYSA-N 0 0 178.195 0.006 10 0 ACAERN Nc1ncc2[nH]nc(Cl)c2n1 299889736 169308588 /nfs/dbraw/zinc/30/85/88/169308588.db2.gz NZAZMLSURPPLKV-UHFFFAOYSA-N 0 0 169.575 0.589 10 0 ACAERN Nc1nccc2ocnc12 39050138 169308601 /nfs/dbraw/zinc/30/86/01/169308601.db2.gz HGLQYFULLQLXHD-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN Nc1nccc(C2CCOCC2)n1 98181542 169308615 /nfs/dbraw/zinc/30/86/15/169308615.db2.gz ZTCKDKYWIHBKKC-UHFFFAOYSA-N 0 0 179.223 0.953 10 0 ACAERN Nc1ncccc1CN1CCCC1=O 52732136 169308617 /nfs/dbraw/zinc/30/86/17/169308617.db2.gz FAANWLJPSUBSLO-UHFFFAOYSA-N 0 0 191.234 0.786 10 0 ACAERN Nc1nccc(-c2csc(N)n2)n1 34099696 169308628 /nfs/dbraw/zinc/30/86/28/169308628.db2.gz FHERIFNAOMUFRM-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 in-vivo ACAERN Nc1nccc(-n2ccccc2=O)n1 72192674 169308651 /nfs/dbraw/zinc/30/86/51/169308651.db2.gz MZNAAEZKLLKMCS-UHFFFAOYSA-N 0 0 188.190 0.210 10 0 ACAERN Nc1ncccc1CN1CCOC1=O 52733088 169308717 /nfs/dbraw/zinc/30/87/17/169308717.db2.gz CBVMJPYMKYVRLA-UHFFFAOYSA-N 0 0 193.206 0.616 10 0 ACAERN Nc1ncc(N=O)c(=O)[nH]1 17021588 169308734 /nfs/dbraw/zinc/30/87/34/169308734.db2.gz ADWMOUURJNZQCZ-UHFFFAOYSA-N 0 0 140.102 0.162 10 0 ACAERN Nc1nccc(OCC(F)(F)F)n1 83137961 169308743 /nfs/dbraw/zinc/30/87/43/169308743.db2.gz CKMGVKJWGNIPMK-UHFFFAOYSA-N 0 0 193.128 1.000 10 0 ACAERN Nc1ncccc1CSCCO 52756429 169308776 /nfs/dbraw/zinc/30/87/76/169308776.db2.gz NVAGWCNGGCYPRU-UHFFFAOYSA-N 0 0 184.264 0.889 10 0 ACAERN Nc1ncccc1C(=O)NC1CCC1 52215360 169308805 /nfs/dbraw/zinc/30/88/05/169308805.db2.gz FQMLTMXNNRLYHN-UHFFFAOYSA-N 0 0 191.234 0.946 10 0 ACAERN Nc1nccc(C=O)c1C=O 95773392 169308881 /nfs/dbraw/zinc/30/88/81/169308881.db2.gz FFFZLVZRQVISBC-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN Nc1nccc(-n2cccc2)n1 72192652 169308903 /nfs/dbraw/zinc/30/89/03/169308903.db2.gz XXYPCOGXMDOERM-UHFFFAOYSA-N 0 0 160.180 0.850 10 0 ACAERN Nc1ncc([C@@H]2CCC(=O)N2)cn1 82397900 169308936 /nfs/dbraw/zinc/30/89/36/169308936.db2.gz AOPMCHFPVZTXHK-LURJTMIESA-N 0 0 178.195 0.010 10 0 ACAERN Nc1ncc([C@H]([NH3+])CC(=O)[O-])s1 44218824 169308941 /nfs/dbraw/zinc/30/89/41/169308941.db2.gz JZOHTSVWPXYYOV-GSVOUGTGSA-N 0 0 187.224 0.200 10 0 ACAERN Nc1ncc2c(n1)CCC2=O 49474104 169308962 /nfs/dbraw/zinc/30/89/62/169308962.db2.gz ISYHFIVQCJYPOK-UHFFFAOYSA-N 0 0 149.153 0.188 10 0 ACAERN Nc1[nH+]ccc(OC2CC2)c1C(=O)[O-] 95741891 169309000 /nfs/dbraw/zinc/30/90/00/169309000.db2.gz VPVKTSXHTFDVCV-UHFFFAOYSA-N 0 0 194.190 0.903 10 0 ACAERN Nc1ncc2oncc2n1 18617233 169309005 /nfs/dbraw/zinc/30/90/05/169309005.db2.gz IJPLWWLHFSLGTM-UHFFFAOYSA-N 0 0 136.114 0.200 10 0 ACAERN Nc1ncc2c(n1)CCC[C@@H]2O 72416440 169309043 /nfs/dbraw/zinc/30/90/43/169309043.db2.gz ZWPHGCLJSYODRC-ZETCQYMHSA-N 0 0 165.196 0.429 10 0 ACAERN Nc1nccc2c1nnc1ccnn12 72417128 169309049 /nfs/dbraw/zinc/30/90/49/169309049.db2.gz DYCKRKXTODBLGH-UHFFFAOYSA-N 0 0 186.178 0.255 10 0 ACAERN Nc1ncc2c(C=O)c[nH]c2n1 82404930 169309056 /nfs/dbraw/zinc/30/90/56/169309056.db2.gz FSQVFCHVPLUBDI-UHFFFAOYSA-N 0 0 162.152 0.353 10 0 ACAERN Nc1ncc2c(n1)N(C1CC1)CC2 82398708 169309073 /nfs/dbraw/zinc/30/90/73/169309073.db2.gz AWRXFCPELCYHHZ-UHFFFAOYSA-N 0 0 176.223 0.584 10 0 ACAERN Nc1ncccc1C1OCCO1 44231069 169309077 /nfs/dbraw/zinc/30/90/77/169309077.db2.gz KXPXFSXSAOCIHU-UHFFFAOYSA-N 0 0 166.180 0.709 10 0 ACAERN Nc1ncc([C@@H]([NH3+])CC(=O)[O-])s1 44218828 169309080 /nfs/dbraw/zinc/30/90/80/169309080.db2.gz JZOHTSVWPXYYOV-VKHMYHEASA-N 0 0 187.224 0.200 10 0 ACAERN Nc1ncc2c(=O)[nH]ccc2n1 253564660 169309089 /nfs/dbraw/zinc/30/90/89/169309089.db2.gz GTTIDXWDYUROBU-UHFFFAOYSA-N 0 0 162.152 0.313 10 0 ACAERN Nc1nccc(-n2cccn2)n1 72192660 169309100 /nfs/dbraw/zinc/30/91/00/169309100.db2.gz IZBXWRCZMFRPAU-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1nccc(C=O)c1O 95773893 169309110 /nfs/dbraw/zinc/30/91/10/169309110.db2.gz ZGTHWZLDFWUGCT-UHFFFAOYSA-N 0 0 138.126 0.182 10 0 ACAERN Nc1ncc(N=O)c(N)n1 39052844 169309114 /nfs/dbraw/zinc/30/91/14/169309114.db2.gz JIIMLHCFNYIROG-UHFFFAOYSA-N 0 0 139.118 0.039 10 0 ACAERN Nc1ncc2c(n1)NCCC2 39048553 169309122 /nfs/dbraw/zinc/30/91/22/169309122.db2.gz JMHMEOOBIFYRQC-UHFFFAOYSA-N 0 0 150.185 0.417 10 0 ACAERN Nc1nccc2ccnn12 82410933 169309141 /nfs/dbraw/zinc/30/91/41/169309141.db2.gz FHIQHQAGGIWXMN-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1ncccc1C(=O)NC1CC1 50201379 169309161 /nfs/dbraw/zinc/30/91/61/169309161.db2.gz ZBAJXOREZMTUAL-UHFFFAOYSA-N 0 0 177.207 0.556 10 0 ACAERN Nc1ncccc1C(=O)CCCO 21985765 169309165 /nfs/dbraw/zinc/30/91/65/169309165.db2.gz SAJLZUCVWQGOLF-UHFFFAOYSA-N 0 0 180.207 0.619 10 0 ACAERN Nc1ncc2ccccn2c1=O 82405122 169309185 /nfs/dbraw/zinc/30/91/85/169309185.db2.gz WTIXETFEKVJTEL-UHFFFAOYSA-N 0 0 161.164 0.277 10 0 ACAERN Nc1ncccc1C(=O)NCC1CC1 50208935 169309197 /nfs/dbraw/zinc/30/91/97/169309197.db2.gz IBLJLYYSGWUTCK-UHFFFAOYSA-N 0 0 191.234 0.804 10 0 ACAERN Nc1ncc2c(n1)CCC[C@H]2O 72416441 169309204 /nfs/dbraw/zinc/30/92/04/169309204.db2.gz ZWPHGCLJSYODRC-SSDOTTSWSA-N 0 0 165.196 0.429 10 0 ACAERN Nc1nccc2c1CC(=O)N2 95763487 169309220 /nfs/dbraw/zinc/30/92/20/169309220.db2.gz IAWJZAWTRBMXEC-UHFFFAOYSA-N 0 0 149.153 0.158 10 0 ACAERN Nc1ncc2cnoc2n1 18554504 169309244 /nfs/dbraw/zinc/30/92/44/169309244.db2.gz IERSBKBFTBACMK-UHFFFAOYSA-N 0 0 136.114 0.200 10 0 ACAERN Nc1[nH+]ccc(C(=O)[O-])c1OC1CC1 95735195 169309255 /nfs/dbraw/zinc/30/92/55/169309255.db2.gz JGYAUROOKQEAPX-UHFFFAOYSA-N 0 0 194.190 0.903 10 0 ACAERN Nc1ncccc1CNc1nc[nH]n1 83341549 169309267 /nfs/dbraw/zinc/30/92/67/169309267.db2.gz CMQYSDHBNXLZBN-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1ncc([C@H]2CCC(=O)N2)cn1 82397901 169309274 /nfs/dbraw/zinc/30/92/74/169309274.db2.gz AOPMCHFPVZTXHK-ZCFIWIBFSA-N 0 0 178.195 0.010 10 0 ACAERN Nc1ncc2c(n1)CC(=O)CC2 95757725 169309314 /nfs/dbraw/zinc/30/93/14/169309314.db2.gz VGNBGMGOUBNNAJ-UHFFFAOYSA-N 0 0 163.180 0.117 10 0 ACAERN Nc1ncccc1C(=O)C1OCCO1 21984036 169309316 /nfs/dbraw/zinc/30/93/16/169309316.db2.gz PJZRXSQCRJKPNW-UHFFFAOYSA-N 0 0 194.190 0.219 10 0 ACAERN Nc1nccc(-n2ccnc2)n1 72192667 169309317 /nfs/dbraw/zinc/30/93/17/169309317.db2.gz SNDOGUJLLZIFPV-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ncccc1-c1ncon1 75545229 169309345 /nfs/dbraw/zinc/30/93/45/169309345.db2.gz XYQRRXIDPVJOJY-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1ncc2c(Cl)n[nH]c2n1 299889641 169309348 /nfs/dbraw/zinc/30/93/48/169309348.db2.gz MGJUDUPLTBPEPB-UHFFFAOYSA-N 0 0 169.575 0.589 10 0 ACAERN Nc1nccc(C=O)c1N 95769125 169309374 /nfs/dbraw/zinc/30/93/74/169309374.db2.gz CXHVFVMNJVTEGY-UHFFFAOYSA-N 0 0 137.142 0.059 10 0 ACAERN Nc1ncccc1Cn1cccn1 52732242 169309398 /nfs/dbraw/zinc/30/93/98/169309398.db2.gz RNONXOWLUZMHIG-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN Nc1ncccc1C(=O)N1CCCC1 50201158 169309401 /nfs/dbraw/zinc/30/94/01/169309401.db2.gz SLRADNMFGDJUSP-UHFFFAOYSA-N 0 0 191.234 0.900 10 0 ACAERN NC1=NCC(=O)S1 100522758 169309403 /nfs/dbraw/zinc/30/94/03/169309403.db2.gz JFTZOKQGKPIYBB-UHFFFAOYSA-N 0 0 116.145 0.431 10 0 ACAERN Nc1ncc2cccc(O)c2n1 115098398 169309405 /nfs/dbraw/zinc/30/94/05/169309405.db2.gz KWGOZYSCLJRWQK-UHFFFAOYSA-N 0 0 161.164 0.918 10 0 ACAERN Nc1ncnc2c1nc1n2CCCN1 75579677 169309483 /nfs/dbraw/zinc/30/94/83/169309483.db2.gz COYOODDQEGHBGN-UHFFFAOYSA-N 0 0 190.210 0.224 10 0 ACAERN Nc1ncnn1-c1ccccn1 54404508 169309495 /nfs/dbraw/zinc/30/94/95/169309495.db2.gz BVMXWVUHUWOSJA-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ncnc2c(C=O)c[nH]c12 82404905 169309497 /nfs/dbraw/zinc/30/94/97/169309497.db2.gz LYYJEHZZPPUFOY-UHFFFAOYSA-N 0 0 162.152 0.353 10 0 ACAERN Nc1nc[nH]c2cc(=O)[nH]c1-2 5932757 169309499 /nfs/dbraw/zinc/30/94/99/169309499.db2.gz NKTNLWRCZLAWHB-UHFFFAOYSA-N 0 0 150.141 0.246 10 0 ACAERN Nc1ncnc2nc3n(c12)CCS3 75581219 169309532 /nfs/dbraw/zinc/30/95/32/169309532.db2.gz BLAMNYWCDFIJBR-UHFFFAOYSA-N 0 0 193.235 0.514 10 0 ACAERN Nc1ncn2ccncc12 169040514 169309537 /nfs/dbraw/zinc/30/95/37/169309537.db2.gz JDSULWCNSMLYFM-UHFFFAOYSA-N 0 0 134.142 0.312 10 0 ACAERN Nc1nccn2c(=S)[nH]cc12 82403022 169309555 /nfs/dbraw/zinc/30/95/55/169309555.db2.gz DQOUEIFHZBVNLV-UHFFFAOYSA-N 0 0 166.209 0.974 10 0 ACAERN Nc1ncnc2c1CN=N2 13518516 169309557 /nfs/dbraw/zinc/30/95/57/169309557.db2.gz SWDLUTMJSGCSQI-UHFFFAOYSA-N 0 0 135.130 0.656 10 0 ACAERN Nc1ncnc2cc[nH]c12 100728672 169309558 /nfs/dbraw/zinc/30/95/58/169309558.db2.gz KDLBPMLXOZTGDT-UHFFFAOYSA-N 0 0 134.142 0.317 10 0 ACAERN Nc1ncncc1N=O 39052224 169309567 /nfs/dbraw/zinc/30/95/67/169309567.db2.gz WWGSAFQXHHPCTK-UHFFFAOYSA-N 0 0 124.103 0.457 10 0 ACAERN Nc1ncn(-c2ncccc2Cl)n1 40516964 169309570 /nfs/dbraw/zinc/30/95/70/169309570.db2.gz HRTHLCAGQDIODA-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1ncn(CCCn2ccnc2)n1 49328178 169309592 /nfs/dbraw/zinc/30/95/92/169309592.db2.gz MKWXUIJAIWLMCK-UHFFFAOYSA-N 0 0 192.226 0.147 10 0 ACAERN Nc1ncnc(C2CC2)n1 18887669 169309603 /nfs/dbraw/zinc/30/96/03/169309603.db2.gz XXCWHZOCVMMDCP-UHFFFAOYSA-N 0 0 136.158 0.331 10 0 ACAERN Nc1ncccc1Cn1cncn1 52732267 169309639 /nfs/dbraw/zinc/30/96/39/169309639.db2.gz HLCLJBHDRAIXSG-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN Nc1ncnc(Cl)c1CCO 95828709 169309663 /nfs/dbraw/zinc/30/96/63/169309663.db2.gz DBLNKKGVAMBAQS-UHFFFAOYSA-N 0 0 173.603 0.247 10 0 ACAERN Nc1ncnc2c1nc1n2CCCC1 26178029 169309674 /nfs/dbraw/zinc/30/96/74/169309674.db2.gz PVWHGWKVBXVRQC-UHFFFAOYSA-N 0 0 189.222 0.745 10 0 ACAERN Nc1nccn2cnc(C=O)c12 82404902 169309676 /nfs/dbraw/zinc/30/96/76/169309676.db2.gz ZLBJEUAEBZLQMP-UHFFFAOYSA-N 0 0 162.152 0.124 10 0 ACAERN Nc1ncnc2c1N=NC2 89211813 169309677 /nfs/dbraw/zinc/30/96/77/169309677.db2.gz RLNZCLXDPSTHOT-UHFFFAOYSA-N 0 0 135.130 0.656 10 0 ACAERN Nc1ncnc2c1OCCC2 24626711 169309692 /nfs/dbraw/zinc/30/96/92/169309692.db2.gz RTERODFXKQMDOK-UHFFFAOYSA-N 0 0 151.169 0.384 10 0 ACAERN Nc1ncn(-c2nccs2)n1 40516959 169309723 /nfs/dbraw/zinc/30/97/23/169309723.db2.gz FUQHAVWFZNGKQR-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN Nc1ncncc1-c1c[nH]cn1 39132988 169309764 /nfs/dbraw/zinc/30/97/64/169309764.db2.gz XSNANAHGJFVUNS-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1ncccc1O[C@H]1CCOC1=O 34957957 169309785 /nfs/dbraw/zinc/30/97/85/169309785.db2.gz PFBCIEMMLTZEDO-ZETCQYMHSA-N 0 0 194.190 0.358 10 0 ACAERN Nc1ncn2ccnc(Cl)c12 82401685 169309837 /nfs/dbraw/zinc/30/98/37/169309837.db2.gz HILRNNFSKDUXPO-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN Nc1ncccc1O[C@@H]1CCOC1=O 34957956 169309864 /nfs/dbraw/zinc/30/98/64/169309864.db2.gz PFBCIEMMLTZEDO-SSDOTTSWSA-N 0 0 194.190 0.358 10 0 ACAERN Nc1ncccc1OCCCCO 43444939 169309872 /nfs/dbraw/zinc/30/98/72/169309872.db2.gz GAVAWRJMZILSBY-UHFFFAOYSA-N 0 0 182.223 0.815 10 0 ACAERN Nc1ncccc1OCCCO 36223216 169309884 /nfs/dbraw/zinc/30/98/84/169309884.db2.gz ISVKGQKBYJHJEB-UHFFFAOYSA-N 0 0 168.196 0.425 10 0 ACAERN Nc1ncnc2ccnnc12 20981620 169309927 /nfs/dbraw/zinc/30/99/27/169309927.db2.gz SYHKBYRKGDPOCW-UHFFFAOYSA-N 0 0 147.141 0.002 10 0 ACAERN Nc1ncnc(NC2CCCC2)c1N 40724110 169309936 /nfs/dbraw/zinc/30/99/36/169309936.db2.gz XMZYLHYZVYDBHY-UHFFFAOYSA-N 0 0 193.254 0.996 10 0 ACAERN Nc1ncnc2sncc12 82407773 169309984 /nfs/dbraw/zinc/30/99/84/169309984.db2.gz WIZGTJROEUGEBL-UHFFFAOYSA-N 0 0 152.182 0.669 10 0 ACAERN Nc1ncnc2c1ncn2F 39088535 169309999 /nfs/dbraw/zinc/30/99/99/169309999.db2.gz MOIAVNJFQUOQIF-UHFFFAOYSA-N 0 0 153.120 0.141 10 0 ACAERN Nc1ncnc2c1ncn2C1CC1 1691433 169310024 /nfs/dbraw/zinc/31/00/24/169310024.db2.gz QKMZACGKMJHVSI-UHFFFAOYSA-N 0 0 175.195 0.743 10 0 in-vivo ACAERN Nc1ncnc2cc3c(cc12)OCO3 238626829 169310054 /nfs/dbraw/zinc/31/00/54/169310054.db2.gz YWOZVBGEIZKZKK-UHFFFAOYSA-N 0 0 189.174 0.941 10 0 ACAERN Nc1ncnc2nc3n(c12)CCCN3 75579678 169310062 /nfs/dbraw/zinc/31/00/62/169310062.db2.gz OBHFLJXLRSUZEP-UHFFFAOYSA-N 0 0 190.210 0.224 10 0 ACAERN Nc1nccnc1-c1ncon1 39348668 169310095 /nfs/dbraw/zinc/31/00/95/169310095.db2.gz FQSJIYKHSMSJIQ-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN Nc1ncn(-c2ccc(Cl)cn2)n1 40516882 169310100 /nfs/dbraw/zinc/31/01/00/169310100.db2.gz RODNCGQDNXETHG-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1ncnc2oncc12 1295887 169310125 /nfs/dbraw/zinc/31/01/25/169310125.db2.gz QBGGOTBDMLWWTO-UHFFFAOYSA-N 0 0 136.114 0.200 10 0 ACAERN Nc1ncn(CC(F)(F)C(F)F)n1 20348931 169310133 /nfs/dbraw/zinc/31/01/33/169310133.db2.gz QFNBLJYEEOSHQH-UHFFFAOYSA-N 0 0 198.123 0.761 10 0 ACAERN Nc1ncccc1N1C(=O)CCC1=O 75580057 169310139 /nfs/dbraw/zinc/31/01/39/169310139.db2.gz WQILOCXZYOPIJA-UHFFFAOYSA-N 0 0 191.190 0.317 10 0 ACAERN Nc1ncnn1-c1ccc(Cl)nn1 54404504 169310144 /nfs/dbraw/zinc/31/01/44/169310144.db2.gz YATHGMIIFKAGCO-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN Nc1ncnc2c1CCCN2 24619735 169310145 /nfs/dbraw/zinc/31/01/45/169310145.db2.gz MSIXAVDUAUFHHR-UHFFFAOYSA-N 0 0 150.185 0.417 10 0 ACAERN Nc1ncnc2c1SCC2 82407312 169310150 /nfs/dbraw/zinc/31/01/50/169310150.db2.gz AVPUKGUDIRTVRM-UHFFFAOYSA-N 0 0 153.210 0.707 10 0 ACAERN Nc1ncnc2c1CCCC(=O)N2 82397890 169310181 /nfs/dbraw/zinc/31/01/81/169310181.db2.gz LEUDCNRSSDPYTB-UHFFFAOYSA-N 0 0 178.195 0.334 10 0 ACAERN Nc1ncnc2c1cnc1ccnn12 49474021 169310186 /nfs/dbraw/zinc/31/01/86/169310186.db2.gz CPFDPOKASKOOBT-UHFFFAOYSA-N 0 0 186.178 0.255 10 0 ACAERN Nc1ncccc1[C@@H]([NH3+])CC(=O)[O-] 44218593 169310242 /nfs/dbraw/zinc/31/02/42/169310242.db2.gz OCQMAHNMZAVABE-LURJTMIESA-N 0 0 181.195 0.138 10 0 ACAERN Nc1ncnc2nn3ccccc3c12 28129393 169310252 /nfs/dbraw/zinc/31/02/52/169310252.db2.gz QKLKMSSJIUYOIB-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN Nc1ncn(CCCCCO)n1 51021249 169310262 /nfs/dbraw/zinc/31/02/62/169310262.db2.gz UPWNVIOJJWENLS-UHFFFAOYSA-N 0 0 170.216 0.023 10 0 ACAERN Nc1ncnc2c1Cc1[nH]cnc1C2 75577624 169310270 /nfs/dbraw/zinc/31/02/70/169310270.db2.gz PRVUWLWJCBEYQM-UHFFFAOYSA-N 0 0 187.206 0.277 10 0 ACAERN Nc1nccnc1-n1ccnc1 205436630 169310342 /nfs/dbraw/zinc/31/03/42/169310342.db2.gz MQEPDTUJXDLJBB-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN Nc1ncccc1[C@H]([NH3+])CC(=O)[O-] 44218589 169310351 /nfs/dbraw/zinc/31/03/51/169310351.db2.gz OCQMAHNMZAVABE-ZCFIWIBFSA-N 0 0 181.195 0.138 10 0 ACAERN Nc1ncnc2c1OCCCO2 82402668 169310358 /nfs/dbraw/zinc/31/03/58/169310358.db2.gz WRAZGBWBXYMATL-UHFFFAOYSA-N 0 0 167.168 0.220 10 0 ACAERN Nc1ncnc2c1CSC2 82407313 169310376 /nfs/dbraw/zinc/31/03/76/169310376.db2.gz YXXAVVOHKBXREW-UHFFFAOYSA-N 0 0 153.210 0.806 10 0 ACAERN Nc1ncnc(N2CCCC2)c1N 34191697 169310413 /nfs/dbraw/zinc/31/04/13/169310413.db2.gz BXKKZAGKQDOMFY-UHFFFAOYSA-N 0 0 179.227 0.241 10 0 ACAERN Nc1ncnn1-c1ccccc1F 54404513 169310424 /nfs/dbraw/zinc/31/04/24/169310424.db2.gz XDKHTALLQUYRCV-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1ncnc(N)c1NC=S 62718362 169310444 /nfs/dbraw/zinc/31/04/44/169310444.db2.gz SZXTWTYDWGHAOX-UHFFFAOYSA-N 0 0 169.213 0.010 10 0 ACAERN Nc1nc[nH]c(=O)c1N=O 25492098 169310455 /nfs/dbraw/zinc/31/04/55/169310455.db2.gz GPUANTOOPYPKGX-UHFFFAOYSA-N 0 0 140.102 0.162 10 0 ACAERN Nc1ncn(-c2ccc(F)cn2)n1 41045531 169310473 /nfs/dbraw/zinc/31/04/73/169310473.db2.gz BMKSKVAYRGEOJL-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN Nc1nnc(-c2ccoc2)o1 19403847 169310536 /nfs/dbraw/zinc/31/05/36/169310536.db2.gz QARBJYAEPHCALY-UHFFFAOYSA-N 0 0 151.125 0.912 10 0 ACAERN Nc1nncc(Cl)n1 40542690 169310552 /nfs/dbraw/zinc/31/05/52/169310552.db2.gz HPJSXTKCXJXBPY-UHFFFAOYSA-N 0 0 130.538 0.107 10 0 ACAERN Nc1nnc2sccn12 82522324 169310566 /nfs/dbraw/zinc/31/05/66/169310566.db2.gz QRQGNFWDYUBNSW-UHFFFAOYSA-N 0 0 140.171 0.373 10 0 ACAERN Nc1nnc(Cc2ccc(O)cc2)o1 90713435 169310575 /nfs/dbraw/zinc/31/05/75/169310575.db2.gz BVBSRSSSTBSIBM-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN Nc1nnc(-c2cn[nH]c2)s1 62777849 169310577 /nfs/dbraw/zinc/31/05/77/169310577.db2.gz VXIXIYLEACVPKV-UHFFFAOYSA-N 0 0 167.197 0.510 10 0 ACAERN Nc1nnc(N2CCC2)s1 83339643 169310591 /nfs/dbraw/zinc/31/05/91/169310591.db2.gz CLPWVGUVZPXPCO-UHFFFAOYSA-N 0 0 156.214 0.330 10 0 ACAERN Nc1nnc(-c2cscn2)o1 62354734 169310597 /nfs/dbraw/zinc/31/05/97/169310597.db2.gz IFXOFZLPPWIBIP-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Nc1ncnn1[C@@H]1CCCC[C@H]1O 54600295 169310618 /nfs/dbraw/zinc/31/06/18/169310618.db2.gz BZDRVZQFNOVSOG-RNFRBKRXSA-N 0 0 182.227 0.336 10 0 ACAERN Nc1nnc([C@H]2CCOC2)o1 40941954 169310623 /nfs/dbraw/zinc/31/06/23/169310623.db2.gz PCZYMBKKYRQSTR-BYPYZUCNSA-N 0 0 155.157 0.156 10 0 ACAERN Nc1nnc(-c2cc[nH]n2)o1 62775749 169310628 /nfs/dbraw/zinc/31/06/28/169310628.db2.gz XIXVDEAYGQWHAM-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN Nc1[nH]n(-c2ccccc2)c(=O)c1O 75580052 169310649 /nfs/dbraw/zinc/31/06/49/169310649.db2.gz JSOQTTJBNCVIOX-UHFFFAOYSA-N 0 0 191.190 0.866 10 0 ACAERN Nc1nnc(-c2ccccc2)n1N 72416568 169310662 /nfs/dbraw/zinc/31/06/62/169310662.db2.gz UPOSRBMNJYGRNH-UHFFFAOYSA-N 0 0 175.195 0.241 10 0 ACAERN Nc1nc(NCc2ccco2)n[nH]1 76456 169310679 /nfs/dbraw/zinc/31/06/79/169310679.db2.gz DEJOEPVELWHIDY-UHFFFAOYSA-N 0 0 179.183 0.592 10 0 ACAERN Nc1nnc(C(F)(F)Cl)o1 49474559 169310690 /nfs/dbraw/zinc/31/06/90/169310690.db2.gz UMOAARRXDCYRPB-UHFFFAOYSA-N 0 0 169.518 0.940 10 0 ACAERN Nc1nnc(Cc2cccnc2)o1 40350863 169310718 /nfs/dbraw/zinc/31/07/18/169310718.db2.gz CWIHQDSTANMUFZ-UHFFFAOYSA-N 0 0 176.179 0.638 10 0 ACAERN Nc1nnc2n1-c1ccccc1OC2 34295357 169310729 /nfs/dbraw/zinc/31/07/29/169310729.db2.gz UVJCVYIFVYHQPG-UHFFFAOYSA-N 0 0 188.190 0.742 10 0 ACAERN Nc1nnc(-c2ccc(F)cc2)nn1 39243719 169310733 /nfs/dbraw/zinc/31/07/33/169310733.db2.gz NLBWAHKBJYBJFT-UHFFFAOYSA-N 0 0 191.169 0.655 10 0 ACAERN Nc1ncnn1[C@@H]1CCCCC[C@@H]1O 54600743 169310776 /nfs/dbraw/zinc/31/07/76/169310776.db2.gz TULOKFHPYUUFBN-SFYZADRCSA-N 0 0 196.254 0.726 10 0 ACAERN Nc1nncc(-c2ccco2)n1 34959347 169310780 /nfs/dbraw/zinc/31/07/80/169310780.db2.gz MKYJELAFIOXQSF-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1nn2ccccc2c1N 39048322 169310805 /nfs/dbraw/zinc/31/08/05/169310805.db2.gz URWYROQERZYTEE-UHFFFAOYSA-N 0 0 148.169 0.499 10 0 ACAERN Nc1ncsc1CCO 39134984 169310831 /nfs/dbraw/zinc/31/08/31/169310831.db2.gz BKDJEJBRVKZTBL-UHFFFAOYSA-N 0 0 144.199 0.260 10 0 ACAERN Nc1nnc([C@@H]2CCCOC2)o1 62230339 169310834 /nfs/dbraw/zinc/31/08/34/169310834.db2.gz GEQCKWGJUGIEFN-RXMQYKEDSA-N 0 0 169.184 0.546 10 0 ACAERN Nc1nnc([C@@H]2CCOC2)o1 40941953 169310867 /nfs/dbraw/zinc/31/08/67/169310867.db2.gz PCZYMBKKYRQSTR-SCSAIBSYSA-N 0 0 155.157 0.156 10 0 ACAERN Nc1nn(Cn2cccn2)cc1Cl 2535116 169310887 /nfs/dbraw/zinc/31/08/87/169310887.db2.gz PWLURLALNCFUCM-UHFFFAOYSA-N 0 0 197.629 0.821 10 0 ACAERN Nc1nnc(CNC2CC2)s1 82529206 169310916 /nfs/dbraw/zinc/31/09/16/169310916.db2.gz RAGRRVQMYKXLJX-UHFFFAOYSA-N 0 0 170.241 0.372 10 0 ACAERN Nc1nnc([C@H]2CCCOC2)o1 62230337 169310944 /nfs/dbraw/zinc/31/09/44/169310944.db2.gz GEQCKWGJUGIEFN-YFKPBYRVSA-N 0 0 169.184 0.546 10 0 ACAERN Nc1ncnn1[C@@H]1CCCC[C@@H]1O 54600293 169310948 /nfs/dbraw/zinc/31/09/48/169310948.db2.gz BZDRVZQFNOVSOG-RQJHMYQMSA-N 0 0 182.227 0.336 10 0 ACAERN Nc1nnc(-c2ccccc2)c(N)n1 47472366 169310977 /nfs/dbraw/zinc/31/09/77/169310977.db2.gz IGICDOGCTIXJCD-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1ncnn1[C@@H]1CCCCC[C@H]1O 54600745 169310990 /nfs/dbraw/zinc/31/09/90/169310990.db2.gz TULOKFHPYUUFBN-HTQZYQBOSA-N 0 0 196.254 0.726 10 0 ACAERN Nc1ncnn1[C@H]1CCCC[C@@H]1O 54600294 169310992 /nfs/dbraw/zinc/31/09/92/169310992.db2.gz BZDRVZQFNOVSOG-BQBZGAKWSA-N 0 0 182.227 0.336 10 0 ACAERN Nc1nnc([C@H]2COCCO2)s1 55302320 169311010 /nfs/dbraw/zinc/31/10/10/169311010.db2.gz OIWVJNWYUUSHGI-SCSAIBSYSA-N 0 0 187.224 0.208 10 0 ACAERN Nc1nnc(Cc2ccccc2N)o1 82530323 169311029 /nfs/dbraw/zinc/31/10/29/169311029.db2.gz SVHZRXDGKLWJJI-UHFFFAOYSA-N 0 0 190.206 0.825 10 0 ACAERN Nc1ncnn1[C@H]1CCCC[C@H]1O 54600296 169311050 /nfs/dbraw/zinc/31/10/50/169311050.db2.gz BZDRVZQFNOVSOG-NKWVEPMBSA-N 0 0 182.227 0.336 10 0 ACAERN Nc1nnc(-c2cc[nH]n2)s1 62777850 169311053 /nfs/dbraw/zinc/31/10/53/169311053.db2.gz PKGVKGYNVCCZFL-UHFFFAOYSA-N 0 0 167.197 0.510 10 0 ACAERN Nc1nncc(-c2ccccn2)n1 34959353 169311070 /nfs/dbraw/zinc/31/10/70/169311070.db2.gz XJDTYGOOBZQYAR-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1nnc2cnccc2n1 39208655 169311091 /nfs/dbraw/zinc/31/10/91/169311091.db2.gz ACRHUKGOWYPYAR-UHFFFAOYSA-N 0 0 147.141 0.002 10 0 ACAERN Nc1nnc(-c2ccon2)o1 44586005 169311133 /nfs/dbraw/zinc/31/11/33/169311133.db2.gz ZVTHPSKHUMFYEO-UHFFFAOYSA-N 0 0 152.113 0.307 10 0 ACAERN Nc1nnc([C@@H](N)c2ccccc2)o1 82530330 169311134 /nfs/dbraw/zinc/31/11/34/169311134.db2.gz SPXCFWFGUMCABU-ZETCQYMHSA-N 0 0 190.206 0.700 10 0 ACAERN Nc1nncc2ncccc12 20984830 169311137 /nfs/dbraw/zinc/31/11/37/169311137.db2.gz BEHDOQLVERUTFJ-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Nc1nnc([C@@H]2CCCCO2)o1 50960584 169311149 /nfs/dbraw/zinc/31/11/49/169311149.db2.gz OZVDJDBLFCDKGI-YFKPBYRVSA-N 0 0 169.184 0.893 10 0 ACAERN Nc1nnc2ccc(F)cc2n1 39089052 169311182 /nfs/dbraw/zinc/31/11/82/169311182.db2.gz SPEFGGKFGHJNKS-UHFFFAOYSA-N 0 0 164.143 0.746 10 0 ACAERN Nc1nnc([C@@H]2COCCO2)s1 55302319 169311195 /nfs/dbraw/zinc/31/11/95/169311195.db2.gz OIWVJNWYUUSHGI-BYPYZUCNSA-N 0 0 187.224 0.208 10 0 ACAERN Nc1nn(-c2ccccc2)nc1N 34534114 169311197 /nfs/dbraw/zinc/31/11/97/169311197.db2.gz MEKVTRJBRWQWTA-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN Nc1nnc(C(=O)c2cccs2)o1 75597578 169311199 /nfs/dbraw/zinc/31/11/99/169311199.db2.gz KZLZVKCFNPCJRR-UHFFFAOYSA-N 0 0 195.203 0.944 10 0 ACAERN Nc1nncc(-c2ccccc2N)n1 21953367 169311233 /nfs/dbraw/zinc/31/12/33/169311233.db2.gz ZQICXYYVSOQHQC-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN Nc1nncn1C1CCCC1 54526320 169311242 /nfs/dbraw/zinc/31/12/42/169311242.db2.gz REOCEMWHDRDZGC-UHFFFAOYSA-N 0 0 152.201 0.975 10 0 ACAERN Nc1nnc2cncc(Cl)n12 63539689 169311246 /nfs/dbraw/zinc/31/12/46/169311246.db2.gz BGLCATULDGAIDO-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN Nc1nnc(N)c2occc12 39048727 169311267 /nfs/dbraw/zinc/31/12/67/169311267.db2.gz HFQMTMFWDVRWDJ-UHFFFAOYSA-N 0 0 150.141 0.387 10 0 ACAERN Nc1nnc(C(O)(C2CC2)C2CC2)o1 149805824 169311274 /nfs/dbraw/zinc/31/12/74/169311274.db2.gz HJNWXZLPIAQVLU-UHFFFAOYSA-N 0 0 195.222 0.659 10 0 ACAERN Nc1ncnn1[C@H]1CCCCC[C@@H]1O 54600744 169311277 /nfs/dbraw/zinc/31/12/77/169311277.db2.gz TULOKFHPYUUFBN-YUMQZZPRSA-N 0 0 196.254 0.726 10 0 ACAERN Nc1nnc(-c2cn[nH]c2)o1 62775750 169311298 /nfs/dbraw/zinc/31/12/98/169311298.db2.gz BMLCVUOQTNMSQB-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN Nc1nnc(CN2CCCC2)s1 36239333 169311321 /nfs/dbraw/zinc/31/13/21/169311321.db2.gz KSHMZHIOOWMWRV-UHFFFAOYSA-N 0 0 184.268 0.716 10 0 ACAERN Nc1nc(NCc2ccncc2)n[nH]1 34497198 169311331 /nfs/dbraw/zinc/31/13/31/169311331.db2.gz WEMCNGOPITVJHW-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1nnc([C@H](N)c2ccccc2)o1 82530331 169311353 /nfs/dbraw/zinc/31/13/53/169311353.db2.gz SPXCFWFGUMCABU-SSDOTTSWSA-N 0 0 190.206 0.700 10 0 ACAERN Nc1nnc2c3ccccc3cnn12 27901570 169311368 /nfs/dbraw/zinc/31/13/68/169311368.db2.gz IBGIXUIITMVSGJ-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN Nc1nnc(C2CCCCC2)n1N 34108066 169311373 /nfs/dbraw/zinc/31/13/73/169311373.db2.gz IWNQFHYIQDVBNV-UHFFFAOYSA-N 0 0 181.243 0.622 10 0 ACAERN Nc1ncnn1[C@H]1CCCCC[C@H]1O 54600746 169311377 /nfs/dbraw/zinc/31/13/77/169311377.db2.gz TULOKFHPYUUFBN-JGVFFNPUSA-N 0 0 196.254 0.726 10 0 ACAERN Nc1nncc2cccnc12 24601090 169311389 /nfs/dbraw/zinc/31/13/89/169311389.db2.gz BPQXQUFVBYWNTC-UHFFFAOYSA-N 0 0 146.153 0.607 10 0 ACAERN Nc1nnc(-c2cc[nH]c2)o1 82522382 169311405 /nfs/dbraw/zinc/31/14/05/169311405.db2.gz YDAKFZNOWGNKRE-UHFFFAOYSA-N 0 0 150.141 0.647 10 0 ACAERN Nc1nnc([C@H]2CCCCO2)o1 50960586 169311408 /nfs/dbraw/zinc/31/14/08/169311408.db2.gz OZVDJDBLFCDKGI-RXMQYKEDSA-N 0 0 169.184 0.893 10 0 ACAERN Nc1nn(N)c2ccccc12 34759892 169311411 /nfs/dbraw/zinc/31/14/11/169311411.db2.gz KOOKQGXLXSQYLT-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN Nc1nn2c([nH]c3ccccc32)c1N 45238585 169311422 /nfs/dbraw/zinc/31/14/22/169311422.db2.gz PGUTUSGIZIXDJT-UHFFFAOYSA-N 0 0 187.206 0.980 10 0 ACAERN Nc1nncc(-c2cc[nH]c2)n1 82405107 169311427 /nfs/dbraw/zinc/31/14/27/169311427.db2.gz ZSAUGIYJOCTJCN-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN Nc1noc(N2CCCCC2)n1 75556283 169311463 /nfs/dbraw/zinc/31/14/63/169311463.db2.gz QFAGFPZFRXHQEK-UHFFFAOYSA-N 0 0 168.200 0.642 10 0 ACAERN Nc1nsc(NC2CC2)n1 83268878 169311488 /nfs/dbraw/zinc/31/14/88/169311488.db2.gz WBFAOXZFZOWAJB-UHFFFAOYSA-N 0 0 156.214 0.695 10 0 ACAERN Nc1oc2ccccc2c(=O)c1CO 21952377 169311496 /nfs/dbraw/zinc/31/14/96/169311496.db2.gz SLUKJHOOMLEVHM-UHFFFAOYSA-N 0 0 191.186 0.868 10 0 ACAERN Nc1scc2c1C(=O)NCC2 107101793 169311563 /nfs/dbraw/zinc/31/15/63/169311563.db2.gz PYTAILXIKRKFBQ-UHFFFAOYSA-N 0 0 168.221 0.616 10 0 ACAERN Nc1nonc1OC[C@@H]1CCCO1 969742 169311570 /nfs/dbraw/zinc/31/15/70/169311570.db2.gz KKWWCMOMJPQYLQ-YFKPBYRVSA-N 0 0 185.183 0.210 10 0 ACAERN Nc1nonc1C(=O)NCC1CCC1 49835123 169311573 /nfs/dbraw/zinc/31/15/73/169311573.db2.gz GMJMSAYDIUJOCF-UHFFFAOYSA-N 0 0 196.210 0.182 10 0 ACAERN Nc1nsc(Br)n1 6720865 169311636 /nfs/dbraw/zinc/31/16/36/169311636.db2.gz XASRUDHMCJYMMO-UHFFFAOYSA-N 0 0 180.030 0.883 10 0 ACAERN Nc1nonc1-c1nnc(C2CC2)o1 83341881 169311638 /nfs/dbraw/zinc/31/16/38/169311638.db2.gz XERZSXFTILXYIA-UHFFFAOYSA-N 0 0 193.166 0.579 10 0 ACAERN Nc1nnnn1-c1ccccc1F 83824988 169311703 /nfs/dbraw/zinc/31/17/03/169311703.db2.gz CRUIOCOMRVEIHH-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN Nc1noc2snnc12 82409808 169311785 /nfs/dbraw/zinc/31/17/85/169311785.db2.gz OSFCZNVPQLXIHB-UHFFFAOYSA-N 0 0 142.143 0.262 10 0 ACAERN Nc1nonc1OC[C@H]1CCCO1 969743 169311809 /nfs/dbraw/zinc/31/18/09/169311809.db2.gz KKWWCMOMJPQYLQ-RXMQYKEDSA-N 0 0 185.183 0.210 10 0 ACAERN Nc1sc(C=O)cc1C=O 39062836 169311858 /nfs/dbraw/zinc/31/18/58/169311858.db2.gz XFOJDZICLUKKGJ-UHFFFAOYSA-N 0 0 155.178 0.955 10 0 ACAERN Nc1nonc1N1CCCC[C@@H]1CO 82384568 169311885 /nfs/dbraw/zinc/31/18/85/169311885.db2.gz XPMQWXGVCCNAAV-ZCFIWIBFSA-N 0 0 198.226 0.003 10 0 ACAERN Nc1nnnn1-c1ccccc1Cl 17105018 169311947 /nfs/dbraw/zinc/31/19/47/169311947.db2.gz VPRCSGCMSIKZRQ-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1nonc1CN1CCCC1 82402009 169312017 /nfs/dbraw/zinc/31/20/17/169312017.db2.gz DNNWJYDIMFJXSK-UHFFFAOYSA-N 0 0 168.200 0.248 10 0 ACAERN Nc1noc2ncc(Cl)nc12 299890225 169312107 /nfs/dbraw/zinc/31/21/07/169312107.db2.gz WDNCJSSZNTXOQX-UHFFFAOYSA-N 0 0 170.559 0.853 10 0 ACAERN Nc1nonc1N=O 35681003 169312238 /nfs/dbraw/zinc/31/22/38/169312238.db2.gz VKPBJKAEWQPJBL-UHFFFAOYSA-N 0 0 114.064 0.050 10 0 ACAERN Nc1nonc1N1CCCC[C@H]1CO 82384567 169312286 /nfs/dbraw/zinc/31/22/86/169312286.db2.gz XPMQWXGVCCNAAV-LURJTMIESA-N 0 0 198.226 0.003 10 0 ACAERN Nc1noc2c1CCOCC2 82407118 169312389 /nfs/dbraw/zinc/31/23/89/169312389.db2.gz VOHLSBYJXDUKET-UHFFFAOYSA-N 0 0 154.169 0.372 10 0 ACAERN Nc1nonc1N1CCCC1 82407078 169312456 /nfs/dbraw/zinc/31/24/56/169312456.db2.gz JCOHWJLOUVTESB-UHFFFAOYSA-N 0 0 154.173 0.252 10 0 ACAERN Nc1nonc1-c1nccs1 20387524 169312477 /nfs/dbraw/zinc/31/24/77/169312477.db2.gz HSSOWAPDAOLRDY-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Nc1o[n+]([O-])c(Cl)c1N=O 100051129 169312534 /nfs/dbraw/zinc/31/25/34/169312534.db2.gz BEXJLILQIOIAGO-UHFFFAOYSA-N 0 0 163.520 0.547 10 0 ACAERN Nc1nsc2ncncc12 82407772 169312543 /nfs/dbraw/zinc/31/25/43/169312543.db2.gz RMMLBJNWMXIGBO-UHFFFAOYSA-N 0 0 152.182 0.669 10 0 ACAERN O=CCc1ncc[nH]1 100515062 169312562 /nfs/dbraw/zinc/31/25/62/169312562.db2.gz SPMYHLYKVLMIRO-DAFODLJHSA-N 0 0 110.116 0.938 10 0 ACAERN Nn1ncc2cc(F)ccc21 75937280 169312575 /nfs/dbraw/zinc/31/25/75/169312575.db2.gz YXKZGBXSKXXQMV-UHFFFAOYSA-N 0 0 151.144 0.889 10 0 ACAERN Nn1c(=O)[nH]c2ccc(F)cc21 75946245 169312581 /nfs/dbraw/zinc/31/25/81/169312581.db2.gz FBLUGLZSDJLKHP-UHFFFAOYSA-N 0 0 167.143 0.183 10 0 ACAERN Nn1c2c([nH]c1=S)CCCN2 76131580 169312606 /nfs/dbraw/zinc/31/26/06/169312606.db2.gz OGEJBILLNOPGGM-UHFFFAOYSA-N 0 0 170.241 0.618 10 0 ACAERN Nn1cnc2c1CCCC2 26057001 169312608 /nfs/dbraw/zinc/31/26/08/169312608.db2.gz ZBJVLGWEVNLFLZ-UHFFFAOYSA-N 0 0 137.186 0.476 10 0 ACAERN Nn1c(=O)oc2ccccc21 13376301 169312626 /nfs/dbraw/zinc/31/26/26/169312626.db2.gz QNYMGRSWHDGVEL-UHFFFAOYSA-N 0 0 150.137 0.308 10 0 ACAERN Nc1snnc1CN1CCCC1=O 50818356 169312645 /nfs/dbraw/zinc/31/26/45/169312645.db2.gz ALYPTZGMBLLSBD-UHFFFAOYSA-N 0 0 198.251 0.243 10 0 ACAERN [O-]C=C1C=c2ccccc2=[NH+]1 100209099 169312673 /nfs/dbraw/zinc/31/26/73/169312673.db2.gz IDTJTDMISOHUPJ-VURMDHGXSA-N 0 0 145.161 0.500 10 0 ACAERN Nn1sc2ccccc2c1=O 34075719 169312729 /nfs/dbraw/zinc/31/27/29/169312729.db2.gz UFJMCTFFRPUYRG-UHFFFAOYSA-N 0 0 166.205 0.777 10 0 ACAERN Nn1nc2cc(F)c(F)c(F)c2n1 95935073 169312732 /nfs/dbraw/zinc/31/27/32/169312732.db2.gz FESKOQUNFFNLEB-UHFFFAOYSA-N 0 0 188.112 0.562 10 0 ACAERN Nn1cnc2cnccc21 25941562 169312760 /nfs/dbraw/zinc/31/27/60/169312760.db2.gz VSNXJBUECXYHCI-UHFFFAOYSA-N 0 0 134.142 0.145 10 0 ACAERN Nn1c(=S)[nH]c2cccnc21 75947212 169312813 /nfs/dbraw/zinc/31/28/13/169312813.db2.gz PRENAPSQFUUCJN-UHFFFAOYSA-N 0 0 166.209 0.808 10 0 ACAERN Nn1c(C=O)nc2c1CCCC2 76122111 169312833 /nfs/dbraw/zinc/31/28/33/169312833.db2.gz MIMNBTWSCZMERU-UHFFFAOYSA-N 0 0 165.196 0.288 10 0 ACAERN Nn1cnc2cccnc21 25941639 169312860 /nfs/dbraw/zinc/31/28/60/169312860.db2.gz VTUGROOIRUQKOO-UHFFFAOYSA-N 0 0 134.142 0.145 10 0 ACAERN O=CCCO 113029258 169312904 /nfs/dbraw/zinc/31/29/04/169312904.db2.gz MTTKOBXFUGIESR-OWOJBTEDSA-N 0 0 74.079 0.050 10 0 ACAERN Nn1cnc2cc(Cl)ccc2c1=O 71478583 169312918 /nfs/dbraw/zinc/31/29/18/169312918.db2.gz ICEGVCJOZALMND-UHFFFAOYSA-N 0 0 195.609 0.764 10 0 ACAERN Nn1[nH]c(=S)nc1-c1ccncc1 3641832 169312922 /nfs/dbraw/zinc/31/29/22/169312922.db2.gz CLLIRGCEQYSYFS-UHFFFAOYSA-N 0 0 193.235 0.343 10 0 ACAERN Nn1cnc2cccc(F)c21 75935084 169312986 /nfs/dbraw/zinc/31/29/86/169312986.db2.gz SKWWOSLOAGXCDK-UHFFFAOYSA-N 0 0 151.144 0.889 10 0 ACAERN Nn1ncc2cc(O)ccc21 75937263 169313001 /nfs/dbraw/zinc/31/30/01/169313001.db2.gz LBZNYGMCGZXITM-UHFFFAOYSA-N 0 0 149.153 0.456 10 0 ACAERN Nc1snnc1Cn1cccn1 50818482 169313037 /nfs/dbraw/zinc/31/30/37/169313037.db2.gz DLOUCJYYLKGZIW-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN Nn1cnc2ccc(F)cc21 75935085 169313045 /nfs/dbraw/zinc/31/30/45/169313045.db2.gz KOMHPUCLIBZULN-UHFFFAOYSA-N 0 0 151.144 0.889 10 0 ACAERN Nn1c(CC(F)(F)F)n[nH]c1=S 34972151 169313104 /nfs/dbraw/zinc/31/31/04/169313104.db2.gz LJZZDIIWLVAKQH-UHFFFAOYSA-N 0 0 198.173 0.385 10 0 ACAERN Nc1scc2c1CCNC2=O 107101787 169313116 /nfs/dbraw/zinc/31/31/16/169313116.db2.gz OBBFVHMWPFKJMG-UHFFFAOYSA-N 0 0 168.221 0.616 10 0 ACAERN Nn1cnc(-c2ccco2)n1 95922842 169313129 /nfs/dbraw/zinc/31/31/29/169313129.db2.gz YLAWDSVZRDFLJO-UHFFFAOYSA-N 0 0 150.141 0.252 10 0 ACAERN Nn1c(-c2ccccc2)c[nH]c1=O 39408347 169313147 /nfs/dbraw/zinc/31/31/47/169313147.db2.gz BNNWZZIWKVBADW-UHFFFAOYSA-N 0 0 175.191 0.557 10 0 ACAERN Nn1cnc2cc(F)ccc21 75935086 169313179 /nfs/dbraw/zinc/31/31/79/169313179.db2.gz CKRDRODKPMNWRZ-UHFFFAOYSA-N 0 0 151.144 0.889 10 0 ACAERN Nn1c(=O)[nH]c2cc(F)ccc21 75946246 169313231 /nfs/dbraw/zinc/31/32/31/169313231.db2.gz RJVAZDPFZHFGNT-UHFFFAOYSA-N 0 0 167.143 0.183 10 0 ACAERN Nn1cccc1C(=O)C(F)(F)F 39054899 169313275 /nfs/dbraw/zinc/31/32/75/169313275.db2.gz NYEWPKZSHMRNTO-UHFFFAOYSA-N 0 0 178.113 0.947 10 0 ACAERN Nn1ncc2ccc(F)cc21 75937279 169313277 /nfs/dbraw/zinc/31/32/77/169313277.db2.gz YOZWMJQXUQYSFD-UHFFFAOYSA-N 0 0 151.144 0.889 10 0 ACAERN Nn1cnc2cc(O)ccc21 75935074 169313280 /nfs/dbraw/zinc/31/32/80/169313280.db2.gz CKBZKYUGGLMWIV-UHFFFAOYSA-N 0 0 149.153 0.456 10 0 ACAERN Nn1c(CC2CC2)n[nH]c1=S 49731312 169313286 /nfs/dbraw/zinc/31/32/86/169313286.db2.gz VKKLPRVASYZLQV-UHFFFAOYSA-N 0 0 170.241 0.607 10 0 ACAERN Nn1cccc1C(=O)C1CC1 39048489 169313324 /nfs/dbraw/zinc/31/33/24/169313324.db2.gz FFBCGNVUBUBUCU-UHFFFAOYSA-N 0 0 150.181 0.795 10 0 ACAERN Nn1cnc2cc3c(cc21)OCCO3 75935076 169313393 /nfs/dbraw/zinc/31/33/93/169313393.db2.gz DDRSFAWWQMDARM-UHFFFAOYSA-N 0 0 191.190 0.521 10 0 ACAERN Nn1c(=O)[nH]c2ccc(F)c(F)c21 75946243 169313401 /nfs/dbraw/zinc/31/34/01/169313401.db2.gz GGYHSQXNKXXQSI-UHFFFAOYSA-N 0 0 185.133 0.322 10 0 ACAERN Nn1ccc2cc(F)cnc21 95936829 169313405 /nfs/dbraw/zinc/31/34/05/169313405.db2.gz DFHUCOWXUPCVRT-UHFFFAOYSA-N 0 0 151.144 0.889 10 0 ACAERN Nn1cnnc(-c2ccccc2)c1=O 75578396 169313409 /nfs/dbraw/zinc/31/34/09/169313409.db2.gz QZYWWKFEZTWXJV-UHFFFAOYSA-N 0 0 188.190 0.019 10 0 ACAERN Nn1ncc2c1CCCC2 26056882 169313410 /nfs/dbraw/zinc/31/34/10/169313410.db2.gz NSAJXEIIYNLZEX-UHFFFAOYSA-N 0 0 137.186 0.476 10 0 ACAERN Nc1snnc1CN1CCCC1 50792158 169313412 /nfs/dbraw/zinc/31/34/12/169313412.db2.gz DMAGCMHIJWCNKL-UHFFFAOYSA-N 0 0 184.268 0.716 10 0 ACAERN Nn1c(-c2ccoc2)n[nH]c1=S 26516081 169313421 /nfs/dbraw/zinc/31/34/21/169313421.db2.gz VGIHBHTXQPORQG-UHFFFAOYSA-N 0 0 182.208 0.914 10 0 ACAERN Nn1cc[nH]c1=S 33816104 169313426 /nfs/dbraw/zinc/31/34/26/169313426.db2.gz FMXYWAWAIGUHRZ-UHFFFAOYSA-N 0 0 115.161 0.259 10 0 ACAERN Nc1snnc1Cn1ccnc1 50818552 169313435 /nfs/dbraw/zinc/31/34/35/169313435.db2.gz FTQPROLNMKFQBT-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN Nn1nnnc1C1CCCC1 39111606 169313447 /nfs/dbraw/zinc/31/34/47/169313447.db2.gz HFLNJUYYVNLAFK-UHFFFAOYSA-N 0 0 153.189 0.045 10 0 ACAERN Nn1ncc2ccncc21 72231203 169313451 /nfs/dbraw/zinc/31/34/51/169313451.db2.gz AEJBZZALMHIMSW-UHFFFAOYSA-N 0 0 134.142 0.145 10 0 ACAERN Nn1c(=O)[nH]c2cccc(F)c21 75946244 169313465 /nfs/dbraw/zinc/31/34/65/169313465.db2.gz YCUWSTPHQRPBDG-UHFFFAOYSA-N 0 0 167.143 0.183 10 0 ACAERN Nn1nnc2cc(Cl)ccc21 335251 169313467 /nfs/dbraw/zinc/31/34/67/169313467.db2.gz HSQAUBPWIDGYKN-UHFFFAOYSA-N 0 0 168.587 0.799 10 0 ACAERN Nn1c(C=O)nc2ccccc21 76080857 169313474 /nfs/dbraw/zinc/31/34/74/169313474.db2.gz VMQYTTJGGGQULG-UHFFFAOYSA-N 0 0 161.164 0.563 10 0 ACAERN Nn1c(CCO)nc2c1CCCC2 76121276 169313485 /nfs/dbraw/zinc/31/34/85/169313485.db2.gz QALBXJBXCMYQDB-UHFFFAOYSA-N 0 0 181.239 0.011 10 0 ACAERN Nn1ccc(Br)c1 39088899 169313496 /nfs/dbraw/zinc/31/34/96/169313496.db2.gz VFBICDFKQJWKTI-UHFFFAOYSA-N 0 0 161.002 0.964 10 0 ACAERN O=C(C1=NC1)N1CCCC1 39063623 169315774 /nfs/dbraw/zinc/31/57/74/169315774.db2.gz WONLEJALEYJIAR-UHFFFAOYSA-N 0 0 138.170 0.063 10 0 ACAERN O=C(C1=CCOCC1)N1CCCO1 307066042 169315802 /nfs/dbraw/zinc/31/58/02/169315802.db2.gz RLEQAMPEFJIMOR-UHFFFAOYSA-N 0 0 183.207 0.497 10 0 ACAERN O=C(C1=CCC1)N1CCO[C@@H](CF)C1 335640201 169315826 /nfs/dbraw/zinc/31/58/26/169315826.db2.gz SCWOFMZELCKQFK-VIFPVBQESA-N 0 0 199.225 0.904 10 0 ACAERN O=C(C1CC1)[C@H]1CCS(=O)(=O)C1 43299752 169315857 /nfs/dbraw/zinc/31/58/57/169315857.db2.gz ZWKPSEQMBMNARV-ZETCQYMHSA-N 0 0 188.248 0.400 10 0 ACAERN O=C(C(F)F)n1cncn1 39054724 169315905 /nfs/dbraw/zinc/31/59/05/169315905.db2.gz ICQZYPHCROMXKN-UHFFFAOYSA-N 0 0 147.084 0.183 10 0 ACAERN O=C(C1=CCC1)N1CCOCC1 307503898 169315923 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TTWOQQZWTCLEED-MRVPVSSYSA-N 0 0 179.223 0.925 10 0 ACAERN c1cnnc(NCc2cn[nH]c2)c1 52830903 169484380 /nfs/dbraw/zinc/48/43/80/169484380.db2.gz MJGCRRFZWWJRLB-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN c1cnnc(NC[C@H]2COCCO2)c1 52830959 169484747 /nfs/dbraw/zinc/48/47/47/169484747.db2.gz VJVGXGYOXFJSKN-QMMMGPOBSA-N 0 0 195.222 0.304 10 0 ACAERN c1n[nH]cc1N[C@@H]1CCOC1 70965544 169486057 /nfs/dbraw/zinc/48/60/57/169486057.db2.gz QQJZHMGFJKVYGZ-ZCFIWIBFSA-N 0 0 153.185 0.611 10 0 ACAERN c1n[nH]cc1N[C@H]1CCOC1 70965548 169486069 /nfs/dbraw/zinc/48/60/69/169486069.db2.gz QQJZHMGFJKVYGZ-LURJTMIESA-N 0 0 153.185 0.611 10 0 ACAERN c1n[nH]cc1NC1CC1 76571045 169486543 /nfs/dbraw/zinc/48/65/43/169486543.db2.gz PWTSRFGDBKBBFC-UHFFFAOYSA-N 0 0 123.159 0.984 10 0 ACAERN c1ncc2cncnc2n1 24190944 169489526 /nfs/dbraw/zinc/48/95/26/169489526.db2.gz QGDYVSSVBYMOJN-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN c1ncc(CNc2cncnc2)cn1 83341273 169489782 /nfs/dbraw/zinc/48/97/82/169489782.db2.gz OJJWGLLVIHFVIC-UHFFFAOYSA-N 0 0 187.206 0.879 10 0 ACAERN c1nc2ccn3cnc(n1)c23 39052195 169490007 /nfs/dbraw/zinc/49/00/07/169490007.db2.gz GCLPZFKRUHMULR-UHFFFAOYSA-N 0 0 144.137 0.715 10 0 ACAERN c1ncc(CNc2nc[nH]n2)cn1 83340248 169490012 /nfs/dbraw/zinc/49/00/12/169490012.db2.gz ZOPPPRXXCZWYAQ-UHFFFAOYSA-N 0 0 176.183 0.207 10 0 ACAERN c1ncc2snnc2n1 36382852 169490110 /nfs/dbraw/zinc/49/01/10/169490110.db2.gz MFWNOJCSZKJNPT-UHFFFAOYSA-N 0 0 138.155 0.481 10 0 ACAERN c1ncc2oncc2n1 39053652 169490346 /nfs/dbraw/zinc/49/03/46/169490346.db2.gz XIENVIDSFHMNLY-UHFFFAOYSA-N 0 0 121.099 0.618 10 0 ACAERN c1ncc2nonc2n1 39053621 169490458 /nfs/dbraw/zinc/49/04/58/169490458.db2.gz VUZIMCFNRUNPRR-UHFFFAOYSA-N 0 0 122.087 0.013 10 0 ACAERN c1ncn2cncc2n1 39073474 169490477 /nfs/dbraw/zinc/49/04/77/169490477.db2.gz VRRRECCAQSEOFH-UHFFFAOYSA-N 0 0 120.115 0.124 10 0 ACAERN c1nncc2cnncc12 24190911 169490764 /nfs/dbraw/zinc/49/07/64/169490764.db2.gz JBFWVXIWQBWEKM-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN c1snc2c1CCNC2 82410183 169491656 /nfs/dbraw/zinc/49/16/56/169491656.db2.gz POQCKPJORFKICR-UHFFFAOYSA-N 0 0 140.211 0.789 10 0 ACAERN c1snc2c1CNC2 82411355 169491928 /nfs/dbraw/zinc/49/19/28/169491928.db2.gz DUKPDXNDJQFUOI-UHFFFAOYSA-N 0 0 126.184 0.746 10 0 ACAERN O=C([N-]OC1CCCC1)[C@H]1CCC[NH2+]1 137011222 343983320 /nfs/dbraw/zinc/98/33/20/343983320.db2.gz NBKDNFMLJQMTEZ-SECBINFHSA-N 0 0 198.266 0.729 10 0 ACAERN NCC(F)(F)c1cnccn1 137038888 343983338 /nfs/dbraw/zinc/98/33/38/343983338.db2.gz FCXWFBNVACQINT-UHFFFAOYSA-N 0 0 159.139 0.527 10 0 ACAERN O=C([N-]OC1CCCC1)[C@@H]1CCC[NH2+]1 137011180 343983340 /nfs/dbraw/zinc/98/33/40/343983340.db2.gz NBKDNFMLJQMTEZ-VIFPVBQESA-N 0 0 198.266 0.729 10 0 ACAERN O=C([N-]OC1CCCC1)C1C[NH2+]C1 137025918 343983341 /nfs/dbraw/zinc/98/33/41/343983341.db2.gz KXLJGSRQHFMNIP-UHFFFAOYSA-N 0 0 184.239 0.196 10 0 ACAERN COC(=O)[C@@H](O)CC(F)(F)F 137044051 343983352 /nfs/dbraw/zinc/98/33/52/343983352.db2.gz XHVOFNSEBVKBAK-VKHMYHEASA-N 0 0 172.102 0.473 10 0 ACAERN N#CNOC1CCCC1 136997204 343983369 /nfs/dbraw/zinc/98/33/69/343983369.db2.gz JPKNMBYPUDYEAJ-UHFFFAOYSA-N 0 0 126.159 0.931 10 0 ACAERN Cc1nn(C)cc1C(F)(F)CN 137039902 343983370 /nfs/dbraw/zinc/98/33/70/343983370.db2.gz DQHLZZHPJDBYTD-UHFFFAOYSA-N 0 0 175.182 0.779 10 0 ACAERN CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 136992596 343983372 /nfs/dbraw/zinc/98/33/72/343983372.db2.gz RLTQNNHFXHNFKQ-HTQZYQBOSA-N 0 0 179.219 0.958 10 0 ACAERN CCn1cc(C(F)(F)CN)cn1 137042479 343983382 /nfs/dbraw/zinc/98/33/82/343983382.db2.gz MTQULPWEDBGZLJ-UHFFFAOYSA-N 0 0 175.182 0.954 10 0 ACAERN C[C@H]([NH3+])C(=O)[N-]OC1CCCC1 137011558 343983401 /nfs/dbraw/zinc/98/34/01/343983401.db2.gz UKWNHXZLSYYYAZ-LURJTMIESA-N 0 0 172.228 0.324 10 0 ACAERN C[C@H]1CC(N)=[NH+]N1c1ccncc1 137410311 343985637 /nfs/dbraw/zinc/98/56/37/343985637.db2.gz FACXHKOCXKFUBF-ZETCQYMHSA-N 0 0 176.223 0.952 10 0 ACAERN CC(C)[C@@H]1N[C@H](C)C(=O)N1C1CC1 139059646 343992793 /nfs/dbraw/zinc/99/27/93/343992793.db2.gz OVYBARGOMYOCBF-VXNVDRBHSA-N 0 0 182.267 0.951 10 0 ACAERN CN(C)C(=O)Cc1ccc(N)c(N)c1 139289493 343993577 /nfs/dbraw/zinc/99/35/77/343993577.db2.gz IYGHNTANCZGQNA-UHFFFAOYSA-N 0 0 193.250 0.482 10 0 ACAERN CCC(CC)N1C(=O)CN[C@H]1C 139409469 343994086 /nfs/dbraw/zinc/99/40/86/343994086.db2.gz LNJAPSYLNWWARY-SSDOTTSWSA-N 0 0 170.256 0.953 10 0 ACAERN C[C@@H](O)Cn1cc(C=O)cn1 139419148 343994782 /nfs/dbraw/zinc/99/47/82/343994782.db2.gz UVOQMRCFGNEBRH-ZCFIWIBFSA-N 0 0 154.169 0.076 10 0 ACAERN CCCN1CN[C@H](C(C)C)C1=O 139545673 343995279 /nfs/dbraw/zinc/99/52/79/343995279.db2.gz XBXJTFXQKKCWNS-MRVPVSSYSA-N 0 0 170.256 0.810 10 0 ACAERN O=C1NCCCC[C@H]1n1ccnn1 139707694 343995811 /nfs/dbraw/zinc/99/58/11/343995811.db2.gz FCJCITSGGRDMCO-SSDOTTSWSA-N 0 0 180.211 0.119 10 0 ACAERN O=C1NCCCC[C@@H]1n1ccnn1 139707572 343995818 /nfs/dbraw/zinc/99/58/18/343995818.db2.gz FCJCITSGGRDMCO-ZETCQYMHSA-N 0 0 180.211 0.119 10 0 ACAERN CC[C@@H](C(N)=O)n1cccc1 139845374 343996460 /nfs/dbraw/zinc/99/64/60/343996460.db2.gz DWQSPPQTWOHYCZ-ZETCQYMHSA-N 0 0 152.197 0.925 10 0 ACAERN CN(c1ccncc1)S(C)(=O)=O 139760617 343996461 /nfs/dbraw/zinc/99/64/61/343996461.db2.gz SHIUYLMAPXAMMA-UHFFFAOYSA-N 0 0 186.236 0.477 10 0 ACAERN COCCN1CNC2(CCCC2)C1=O 139730369 343996467 /nfs/dbraw/zinc/99/64/67/343996467.db2.gz VWZPEPFWRMREHS-UHFFFAOYSA-N 0 0 198.266 0.335 10 0 ACAERN Nc1cnn(Cc2ccncc2)c1N 139954262 343997288 /nfs/dbraw/zinc/99/72/88/343997288.db2.gz QBETZAUXTXIOMK-UHFFFAOYSA-N 0 0 189.222 0.491 10 0 ACAERN CCC[C@H](C)N1CN[C@H](C)C1=O 138476260 343988773 /nfs/dbraw/zinc/98/87/73/343988773.db2.gz OHKYKZJAXPYEBQ-JGVFFNPUSA-N 0 0 170.256 0.953 10 0 ACAERN C[C@H]1NCC(=O)N1C1CCC(O)CC1 138627898 343989784 /nfs/dbraw/zinc/98/97/84/343989784.db2.gz PAEHUXHAOOXGHW-UEJVZZJDSA-N 0 0 198.266 0.068 10 0 ACAERN CC[C@H](C)N1CN[C@H](CC)C1=O 138693933 343989874 /nfs/dbraw/zinc/98/98/74/343989874.db2.gz YXHCFOSJPRXXQH-JGVFFNPUSA-N 0 0 170.256 0.953 10 0 ACAERN COC[C@@H]1CC(=O)CCO1 140914851 344002648 /nfs/dbraw/zinc/00/26/48/344002648.db2.gz ZXKHLRWVGPRPFH-ZETCQYMHSA-N 0 0 144.170 0.381 10 0 ACAERN Cc1cccnc1-c1cnnc(N)n1 140952601 344002663 /nfs/dbraw/zinc/00/26/63/344002663.db2.gz FLZPOHIFEKCPKP-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN COC[C@H]1CC(=O)CCO1 140915038 344002673 /nfs/dbraw/zinc/00/26/73/344002673.db2.gz ZXKHLRWVGPRPFH-SSDOTTSWSA-N 0 0 144.170 0.381 10 0 ACAERN CC[NH2+]C/C=C(/C)C(=O)[O-] 140931750 344002693 /nfs/dbraw/zinc/00/26/93/344002693.db2.gz MKEWCXULBADNCO-XQRVVYSFSA-N 0 0 143.186 0.627 10 0 ACAERN Cc1ccc(-n2cc[nH]c2=O)cn1 141292095 344004553 /nfs/dbraw/zinc/00/45/53/344004553.db2.gz QIMIJACDBRYKOE-UHFFFAOYSA-N 0 0 175.191 0.869 10 0 ACAERN COC(=O)CC(C)(C)CC(N)=O 142617112 344013552 /nfs/dbraw/zinc/01/35/52/344013552.db2.gz DFGCSBOKNFAYNU-UHFFFAOYSA-N 0 0 173.212 0.451 10 0 ACAERN COC(=O)c1cc(OC)ccc1NN 142695247 344013731 /nfs/dbraw/zinc/01/37/31/344013731.db2.gz PLEBZLDXJAOHRU-UHFFFAOYSA-N 0 0 196.206 0.767 10 0 ACAERN Nc1cccnc1NC1(CO)CC1 142936721 344015955 /nfs/dbraw/zinc/01/59/55/344015955.db2.gz VHMUUIHYBXVLON-UHFFFAOYSA-N 0 0 179.223 0.601 10 0 ACAERN CC[C@H](C)CC(=O)NC(N)=O 142938190 344015958 /nfs/dbraw/zinc/01/59/58/344015958.db2.gz NEDVIWFWVIXRDI-YFKPBYRVSA-N 0 0 158.201 0.618 10 0 ACAERN CC(=O)c1ccc(CC(N)=O)cc1 142921438 344015960 /nfs/dbraw/zinc/01/59/60/344015960.db2.gz BWEYKWAAADBHBH-UHFFFAOYSA-N 0 0 177.203 0.917 10 0 ACAERN CCc1noc(C)n1 143102113 344016554 /nfs/dbraw/zinc/01/65/54/344016554.db2.gz VYOKPNRCLLJIFR-UHFFFAOYSA-N 0 0 112.132 0.940 10 0 ACAERN COC(C)(C)C(=O)N(C)C 144384090 344026757 /nfs/dbraw/zinc/02/67/57/344026757.db2.gz VKJWFOOKCMJVMB-UHFFFAOYSA-N 0 0 145.202 0.500 10 0 ACAERN COC(=O)[C@H](N)[C@H]1Cc2ccccc21 144536712 344027490 /nfs/dbraw/zinc/02/74/90/344027490.db2.gz AKXGJUZJWLXBBV-VHSXEESVSA-N 0 0 191.230 0.827 10 0 ACAERN COC(=O)[C@H](N)[C@@H]1Cc2ccccc21 144536297 344027758 /nfs/dbraw/zinc/02/77/58/344027758.db2.gz AKXGJUZJWLXBBV-NXEZZACHSA-N 0 0 191.230 0.827 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@H]1CCCOC1 144800493 344029524 /nfs/dbraw/zinc/02/95/24/344029524.db2.gz VLZUJIDFBRRCRE-DTWKUNHWSA-N 0 0 198.266 0.191 10 0 ACAERN CC1(C)C[C@H]1N1CNC2(CC2)C1=O 143652050 344020815 /nfs/dbraw/zinc/02/08/15/344020815.db2.gz WIJVGFNJLPWFSB-SSDOTTSWSA-N 0 0 180.251 0.707 10 0 ACAERN CC1(C)C[C@@H]1N1CNCC1=O 143664706 344020830 /nfs/dbraw/zinc/02/08/30/344020830.db2.gz CULQEXAJTBKELU-LURJTMIESA-N 0 0 154.213 0.174 10 0 ACAERN C[C@@H](c1cnn(C)c1)n1cc(N)cn1 144101240 344024477 /nfs/dbraw/zinc/02/44/77/344024477.db2.gz REPVVYQSBBHADQ-ZETCQYMHSA-N 0 0 191.238 0.808 10 0 ACAERN O=CN(C=O)Cc1ccccc1 144096920 344024529 /nfs/dbraw/zinc/02/45/29/344024529.db2.gz UYMDTRPBHSGPIQ-UHFFFAOYSA-N 0 0 163.176 0.801 10 0 ACAERN CC1(NC=O)CC1 144170104 344025060 /nfs/dbraw/zinc/02/50/60/344025060.db2.gz JCUOZBLRXUKKDD-UHFFFAOYSA-N 0 0 99.133 0.285 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H]2CCC(=O)N2C1 145435588 344033233 /nfs/dbraw/zinc/03/32/33/344033233.db2.gz NTLZFNCOMWAGSJ-HTQZYQBOSA-N 0 0 197.234 0.560 10 0 ACAERN O=Cc1ncc(N2CCCC2)cn1 145647789 344034997 /nfs/dbraw/zinc/03/49/97/344034997.db2.gz DUPYJGCKIOQUCJ-UHFFFAOYSA-N 0 0 177.207 0.889 10 0 ACAERN O[C@H]1CC2(CCOCC2)CCO1 145954006 344036995 /nfs/dbraw/zinc/03/69/95/344036995.db2.gz LEWONNGJAQPLKH-MRVPVSSYSA-N 0 0 172.224 0.912 10 0 ACAERN Cn1nccc1C(=O)n1cccn1 52774 170990978 /nfs/dbraw/zinc/99/09/78/170990978.db2.gz XKPNDIBDEFNFPA-UHFFFAOYSA-N 0 0 176.179 0.305 10 0 ACAERN O=Cc1cccn1-c1nc[nH]n1 1527341 170997547 /nfs/dbraw/zinc/99/75/47/170997547.db2.gz XTWBOFFPLGAUDF-UHFFFAOYSA-N 0 0 162.152 0.408 10 0 ACAERN CCSCCC(N)=O 1608590 170998526 /nfs/dbraw/zinc/99/85/26/170998526.db2.gz KXDJDJVYXNEMLM-UHFFFAOYSA-N 0 0 133.216 0.615 10 0 ACAERN CC(=O)Nc1cc(C(N)=O)ccn1 1605255 170998617 /nfs/dbraw/zinc/99/86/17/170998617.db2.gz YLUCSYRODVOJON-UHFFFAOYSA-N 0 0 179.179 0.139 10 0 ACAERN O=C1O[C@@H]2C=CC[C@H]1C2 1636240 170998861 /nfs/dbraw/zinc/99/88/61/170998861.db2.gz TVEXGJYMHHTVKP-NTSWFWBYSA-N 0 0 124.139 0.878 10 0 ACAERN 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Cc1ccnc(-n2ncnc2N)c1 54404586 171099676 /nfs/dbraw/zinc/09/96/76/171099676.db2.gz BTUGVYOYPYBIMU-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN NC(=S)CCn1ccc(=O)cc1 57872645 171100041 /nfs/dbraw/zinc/10/00/41/171100041.db2.gz RKURIWBBSSESEN-UHFFFAOYSA-N 0 0 182.248 0.525 10 0 ACAERN NC(=S)Cn1cc(F)ccc1=O 57837022 171100168 /nfs/dbraw/zinc/10/01/68/171100168.db2.gz LYQNZPXQIFSLQR-UHFFFAOYSA-N 0 0 186.211 0.274 10 0 ACAERN S=c1[nH]ccnc1-n1cccn1 57352304 171100238 /nfs/dbraw/zinc/10/02/38/171100238.db2.gz YDFUFXSHRXVHNX-UHFFFAOYSA-N 0 0 178.220 0.951 10 0 ACAERN O=C([O-])[C@]12CC[C@H](C[NH2+]C1)C2 57218862 171100323 /nfs/dbraw/zinc/10/03/23/171100323.db2.gz SSYIXPHYICNAKT-XPUUQOCRSA-N 0 0 155.197 0.461 10 0 ACAERN CCNc1ccc(C(=O)NC)cn1 55371985 171100337 /nfs/dbraw/zinc/10/03/37/171100337.db2.gz PEDNPDHWZCFKNP-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN O=C([O-])[C@]12CCC[C@H](C[NH2+]C1)C2 57218863 171100349 /nfs/dbraw/zinc/10/03/49/171100349.db2.gz JRTABUQUPPIJJN-CBAPKCEASA-N 0 0 169.224 0.851 10 0 ACAERN CC(=O)C(=O)NCc1ccccn1 58519184 171100690 /nfs/dbraw/zinc/10/06/90/171100690.db2.gz QFQVICZKWPGLPM-UHFFFAOYSA-N 0 0 178.191 0.287 10 0 ACAERN CC(=O)C(=O)NCc1ccco1 58518158 171100701 /nfs/dbraw/zinc/10/07/01/171100701.db2.gz LREQVNCQPBDSNJ-UHFFFAOYSA-N 0 0 167.164 0.485 10 0 ACAERN CC(=O)C(=O)NCc1cccnc1 58519186 171100778 /nfs/dbraw/zinc/10/07/78/171100778.db2.gz VYAYCIMNKDVJRT-UHFFFAOYSA-N 0 0 178.191 0.287 10 0 ACAERN CC(=O)C(=O)NC1CCCC1 58517707 171100815 /nfs/dbraw/zinc/10/08/15/171100815.db2.gz UKVKOVYJTYPYGD-UHFFFAOYSA-N 0 0 155.197 0.634 10 0 ACAERN NC(=O)c1ccccc1CC(N)=S 58242268 171100830 /nfs/dbraw/zinc/10/08/30/171100830.db2.gz IEQLVLUPDUUXLF-UHFFFAOYSA-N 0 0 194.259 0.614 10 0 ACAERN CC(=O)CSCCC(N)=S 58259785 171100848 /nfs/dbraw/zinc/10/08/48/171100848.db2.gz KWZYGZLYADZRGS-UHFFFAOYSA-N 0 0 177.294 0.985 10 0 ACAERN CC(=O)C(=O)NCc1ccncc1 58519189 171100896 /nfs/dbraw/zinc/10/08/96/171100896.db2.gz VPVICWVRJCLHMP-UHFFFAOYSA-N 0 0 178.191 0.287 10 0 ACAERN CC(=O)C(=O)N1CCC(C)CC1 58518354 171100908 /nfs/dbraw/zinc/10/09/08/171100908.db2.gz BHOUCCDHHQADAR-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN NC(=O)c1ccc(CC(N)=S)cc1 58241545 171101025 /nfs/dbraw/zinc/10/10/25/171101025.db2.gz YYZDQBJMBGFKGV-UHFFFAOYSA-N 0 0 194.259 0.614 10 0 ACAERN CC(=O)C(=O)NCCC(C)C 58517752 171101077 /nfs/dbraw/zinc/10/10/77/171101077.db2.gz SFEJYMAELZZCLR-UHFFFAOYSA-N 0 0 157.213 0.738 10 0 ACAERN NC(=S)CCSCCCO 58259805 171101081 /nfs/dbraw/zinc/10/10/81/171101081.db2.gz BLKARZXREUHSQW-UHFFFAOYSA-N 0 0 179.310 0.778 10 0 ACAERN NC(=O)c1cccc(CC(N)=S)c1 58241753 171101128 /nfs/dbraw/zinc/10/11/28/171101128.db2.gz JTFVMLCZFAOWAQ-UHFFFAOYSA-N 0 0 194.259 0.614 10 0 ACAERN CC(=O)C(=O)NCC(C)C 58517536 171101150 /nfs/dbraw/zinc/10/11/50/171101150.db2.gz CITTZGPJMDJWJG-UHFFFAOYSA-N 0 0 143.186 0.348 10 0 ACAERN COC1=NC=CC=CN1 59132423 171101544 /nfs/dbraw/zinc/10/15/44/171101544.db2.gz NQQVSWVBMFMYNC-UHFFFAOYSA-N 0 0 124.143 0.619 10 0 ACAERN Nc1ccc(N2C(=O)CCC2=O)nc1 60362184 171102319 /nfs/dbraw/zinc/10/23/19/171102319.db2.gz LDCYBBDJTUXKHF-UHFFFAOYSA-N 0 0 191.190 0.317 10 0 ACAERN Cc1ccnc(-n2cc(N)cn2)n1 61859802 171103115 /nfs/dbraw/zinc/10/31/15/171103115.db2.gz ZTDDWLMWLULANI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nn(CC(C)(C)O)cc1N 148617654 344056430 /nfs/dbraw/zinc/05/64/30/344056430.db2.gz IWFIZPHXPXKRGP-UHFFFAOYSA-N 0 0 169.228 0.545 10 0 ACAERN S=c1nc(-c2ccn[nH]2)[nH][nH]1 62778020 171103445 /nfs/dbraw/zinc/10/34/45/171103445.db2.gz CUWURAFRGZTODK-UHFFFAOYSA-N 0 0 167.197 0.484 10 0 ACAERN CNc1ccc(CC(N)=O)cc1 62796837 171103664 /nfs/dbraw/zinc/10/36/64/171103664.db2.gz NIFDENIMZRMRPK-UHFFFAOYSA-N 0 0 164.208 0.756 10 0 ACAERN CNc1ccc(C(=O)NCCO)cc1 62796853 171103699 /nfs/dbraw/zinc/10/36/99/171103699.db2.gz PCHCHPJZDXFPRQ-UHFFFAOYSA-N 0 0 194.234 0.450 10 0 ACAERN NC(=O)c1ccc2nc(N)oc2c1 68593778 171105184 /nfs/dbraw/zinc/10/51/84/171105184.db2.gz CXULJUIRRFLHGD-UHFFFAOYSA-N 0 0 177.163 0.509 10 0 ACAERN NC(=O)c1ccccc1-n1cccn1 70162776 171105498 /nfs/dbraw/zinc/10/54/98/171105498.db2.gz FMQXTGYSIGNCPG-UHFFFAOYSA-N 0 0 187.202 0.971 10 0 ACAERN O=c1[n-]nc(CC2CC[NH2+]CC2)o1 70461085 171105704 /nfs/dbraw/zinc/10/57/04/171105704.db2.gz DRPLGHHKHQACKC-UHFFFAOYSA-N 0 0 183.211 0.317 10 0 ACAERN NC(=O)c1cc2c(cc1N)OCCO2 70453443 171105826 /nfs/dbraw/zinc/10/58/26/171105826.db2.gz RWRSWLXZSAAMAT-UHFFFAOYSA-N 0 0 194.190 0.139 10 0 ACAERN COc1ccc(OC)c(C(=O)CO)c1 40449672 171106005 /nfs/dbraw/zinc/10/60/05/171106005.db2.gz PKOIMVAJUOYJRZ-UHFFFAOYSA-N 0 0 196.202 0.879 10 0 ACAERN CC(=O)OC/C=C/[C@H]1COC(=O)N1 90760054 171106009 /nfs/dbraw/zinc/10/60/09/171106009.db2.gz ASOAEZPKUIZSML-AIYRYJHASA-N 0 0 185.179 0.214 10 0 ACAERN CC(=O)OC/C=C/[C@@H]1COC(=O)N1 90760052 171106139 /nfs/dbraw/zinc/10/61/39/171106139.db2.gz ASOAEZPKUIZSML-TYWZFMJISA-N 0 0 185.179 0.214 10 0 ACAERN O=C1NC(=O)C([n+]2ccccc2)=C1[O-] 70632388 171106652 /nfs/dbraw/zinc/10/66/52/171106652.db2.gz JJKYIWMAYUTMTN-UHFFFAOYSA-O 0 0 191.166 0.197 10 0 ACAERN O=c1c2c(c1=O)Cc1ccccc1C2 70632252 171106782 /nfs/dbraw/zinc/10/67/82/171106782.db2.gz RBPWFZPCAPNXLK-UHFFFAOYSA-N 0 0 184.194 0.778 10 0 ACAERN OCCC[C@@H]1CCOC1 70769936 171106801 /nfs/dbraw/zinc/10/68/01/171106801.db2.gz VGNSJJUNWUMZMR-SSDOTTSWSA-N 0 0 130.187 0.795 10 0 ACAERN OCCC[C@H]1CCOC1 70769940 171106810 /nfs/dbraw/zinc/10/68/10/171106810.db2.gz VGNSJJUNWUMZMR-ZETCQYMHSA-N 0 0 130.187 0.795 10 0 ACAERN c1c[nH]c(CNc2nncs2)n1 70646498 171106837 /nfs/dbraw/zinc/10/68/37/171106837.db2.gz YVXWJLHTRNETQX-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN c1cnc(NCc2ncc[nH]2)nc1 70646512 171106860 /nfs/dbraw/zinc/10/68/60/171106860.db2.gz SMYJSGHDLCSBRE-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN COc1ccc2nc(CO)[nH]c2n1 71257673 171107521 /nfs/dbraw/zinc/10/75/21/171107521.db2.gz UISIRFITJQUANP-UHFFFAOYSA-N 0 0 179.179 0.459 10 0 ACAERN Cc1ccc2nc(CO)[nH]c2n1 71257687 171107609 /nfs/dbraw/zinc/10/76/09/171107609.db2.gz GNQFASBWHPDBDG-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN CN(C)c1ccc(C(=O)CO)cc1 71497723 171107676 /nfs/dbraw/zinc/10/76/76/171107676.db2.gz JLBJGKGQAIINIB-UHFFFAOYSA-N 0 0 179.219 0.928 10 0 ACAERN CC(C)CC(=O)N1CCN(N)CC1 71499690 171107704 /nfs/dbraw/zinc/10/77/04/171107704.db2.gz UZKOOYBECXJIEC-UHFFFAOYSA-N 0 0 185.271 0.050 10 0 ACAERN Cc1ccccc1CN=NC(N)N 71497594 171107929 /nfs/dbraw/zinc/10/79/29/171107929.db2.gz CUSNGZIZYLICBS-UHFFFAOYSA-N 0 0 178.239 0.483 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H]2C[C@H]1C(=O)O2 71973312 171108369 /nfs/dbraw/zinc/10/83/69/171108369.db2.gz QQALMUVBKIBHEQ-FSDSQADBSA-N 0 0 184.191 0.501 10 0 ACAERN CC(=O)Nc1c(C)nc(=O)[nH]c1C 71973353 171108776 /nfs/dbraw/zinc/10/87/76/171108776.db2.gz BDYKUOWQVQFAQR-UHFFFAOYSA-N 0 0 181.195 0.345 10 0 ACAERN CN1CCN(n2cc[nH]c2=S)CC1 148623015 344056441 /nfs/dbraw/zinc/05/64/41/344056441.db2.gz BFDDYCJHHMSPJR-UHFFFAOYSA-N 0 0 198.295 0.055 10 0 ACAERN Nc1ccc(F)cc1[C@H]([NH3+])C(=O)[O-] 72191059 171108978 /nfs/dbraw/zinc/10/89/78/171108978.db2.gz ZCIMNWQNVJSCJY-ZETCQYMHSA-N 0 0 184.170 0.492 10 0 ACAERN O=c1ncc(-c2ccccn2)c[nH]1 72192102 171109038 /nfs/dbraw/zinc/10/90/38/171109038.db2.gz OOTPZWGBCSKKRC-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O=c1nc(-c2ccccn2)cc[nH]1 72190580 171109078 /nfs/dbraw/zinc/10/90/78/171109078.db2.gz UOTBJVBNJVDWFA-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN CN(C)c1cncc(N)n1 72192515 171109134 /nfs/dbraw/zinc/10/91/34/171109134.db2.gz WRKAKQWNGGFEMU-UHFFFAOYSA-N 0 0 138.174 0.125 10 0 ACAERN O=c1nc(-c2ncccn2)cc[nH]1 72190586 171109188 /nfs/dbraw/zinc/10/91/88/171109188.db2.gz JQNNDSDAVHTQMF-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN Nc1ccc(F)c([C@H]([NH3+])C(=O)[O-])c1 72191062 171109244 /nfs/dbraw/zinc/10/92/44/171109244.db2.gz FCTRYQQZIKHGAB-ZETCQYMHSA-N 0 0 184.170 0.492 10 0 ACAERN O=c1ncc(-c2cncnc2)c[nH]1 72192108 171109280 /nfs/dbraw/zinc/10/92/80/171109280.db2.gz IKKXTMURIOHYAX-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN CN(C)c1ncc(N)s1 72192551 171109701 /nfs/dbraw/zinc/10/97/01/171109701.db2.gz JCFAUDIKXDZVGM-UHFFFAOYSA-N 0 0 143.215 0.791 10 0 ACAERN S=c1[nH]ccn1N1CCOCC1 148623277 344056443 /nfs/dbraw/zinc/05/64/43/344056443.db2.gz LYYGQZGVBCTPOY-UHFFFAOYSA-N 0 0 185.252 0.140 10 0 ACAERN O=[N+]([O-])C1=NCCC=C1 72231024 171109946 /nfs/dbraw/zinc/10/99/46/171109946.db2.gz CHLBSKHMZSIEIB-UHFFFAOYSA-N 0 0 126.115 0.264 10 0 ACAERN O=C=Cc1cccnc1 72230786 171110184 /nfs/dbraw/zinc/11/01/84/171110184.db2.gz OZCSVHFKBQHHGN-UHFFFAOYSA-N 0 0 119.123 0.926 10 0 ACAERN CC(C)(O)C1CC(CO)C1 72204062 171110241 /nfs/dbraw/zinc/11/02/41/171110241.db2.gz OARVSUOFMYVKMT-UHFFFAOYSA-N 0 0 144.214 0.776 10 0 ACAERN O=c1[nH]c(-c2cncnc2)cs1 72204710 171110274 /nfs/dbraw/zinc/11/02/74/171110274.db2.gz SNJXCTWJYFEYQH-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN CN1CCCC[C@H]1c1nncn1C 72381244 171110623 /nfs/dbraw/zinc/11/06/23/171110623.db2.gz JLZNCKBEDRCYSR-QMMMGPOBSA-N 0 0 180.255 0.972 10 0 ACAERN NC(=O)c1cnc(N2CCCC2)nc1 72416202 171110636 /nfs/dbraw/zinc/11/06/36/171110636.db2.gz IDZHOFRAYBWYQR-UHFFFAOYSA-N 0 0 192.222 0.176 10 0 ACAERN O=c1occc2nnsc12 72416312 171110674 /nfs/dbraw/zinc/11/06/74/171110674.db2.gz WUBJKWVMVNBOMK-UHFFFAOYSA-N 0 0 154.150 0.645 10 0 ACAERN CCCCc1c(C)nc(NN)[nH]c1=O 72417220 171110779 /nfs/dbraw/zinc/11/07/79/171110779.db2.gz VGEKVBRDFZCCSR-UHFFFAOYSA-N 0 0 196.254 0.707 10 0 ACAERN c1cnc2c(c1)NNCC2 72231371 171110978 /nfs/dbraw/zinc/11/09/78/171110978.db2.gz DAVSUECJZIRNDV-UHFFFAOYSA-N 0 0 135.170 0.554 10 0 ACAERN CN1CCCC[C@@H]1c1nncn1C 72381245 171110985 /nfs/dbraw/zinc/11/09/85/171110985.db2.gz JLZNCKBEDRCYSR-MRVPVSSYSA-N 0 0 180.255 0.972 10 0 ACAERN [O-][n+]1cccc2cn[nH]c21 72231341 171111126 /nfs/dbraw/zinc/11/11/26/171111126.db2.gz RDRGTXQDVPCCHC-UHFFFAOYSA-N 0 0 135.126 0.196 10 0 ACAERN CC1(C)[C@H]2C(=O)NC[C@H]21 72231479 171111127 /nfs/dbraw/zinc/11/11/27/171111127.db2.gz NOEANOXILSYOIN-RFZPGFLSSA-N 0 0 125.171 0.388 10 0 ACAERN c1cnc2c(c1)CNCN2 72231353 171111135 /nfs/dbraw/zinc/11/11/35/171111135.db2.gz VKXUCROJMDAHJO-UHFFFAOYSA-N 0 0 135.170 0.554 10 0 ACAERN [O-][n+]1ccc2[nH]ncc2c1 72231343 171111148 /nfs/dbraw/zinc/11/11/48/171111148.db2.gz IRRIYMWHJAHVEQ-UHFFFAOYSA-N 0 0 135.126 0.196 10 0 ACAERN NC1=NC(=O)CCC1 72231458 171111190 /nfs/dbraw/zinc/11/11/90/171111190.db2.gz NRIUKJVLDYSWMV-UHFFFAOYSA-N 0 0 112.132 0.054 10 0 ACAERN CN(C)NC1N=NC(=S)S1 148624147 344056446 /nfs/dbraw/zinc/05/64/46/344056446.db2.gz NDKFSUYUNMADNK-UHFFFAOYSA-N 0 0 176.270 0.715 10 0 ACAERN Nc1n[nH]c(-c2ccncc2)c1C=O 75430344 171111412 /nfs/dbraw/zinc/11/14/12/171111412.db2.gz ZKADQIBWARFLDI-UHFFFAOYSA-N 0 0 188.190 0.866 10 0 ACAERN CN1CCc2cc(C(=O)CN)ccc21 74361788 171111421 /nfs/dbraw/zinc/11/14/21/171111421.db2.gz RPSGLKSMCCJOEQ-UHFFFAOYSA-N 0 0 190.246 0.820 10 0 ACAERN NC(=O)c1nc2ccc(F)cn2c1N 74536907 171111460 /nfs/dbraw/zinc/11/14/60/171111460.db2.gz YRWHCEHRRFIEPZ-UHFFFAOYSA-N 0 0 194.169 0.155 10 0 ACAERN Nc1n[nH]c(-c2ccccn2)c1C=O 75430349 171111542 /nfs/dbraw/zinc/11/15/42/171111542.db2.gz YTEARERPBGHDSZ-UHFFFAOYSA-N 0 0 188.190 0.866 10 0 ACAERN CC(=O)C(C(C)=O)N1CCC(=O)CC1 74374239 171111583 /nfs/dbraw/zinc/11/15/83/171111583.db2.gz KTSIEORVNAOKGH-UHFFFAOYSA-N 0 0 197.234 0.198 10 0 ACAERN Nc1ccc(Cl)n2cnnc12 74375797 171111695 /nfs/dbraw/zinc/11/16/95/171111695.db2.gz RJIFEKGUSFVBPU-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN Nc1n[nH]c(-c2cccnc2)c1C=O 75430343 171111799 /nfs/dbraw/zinc/11/17/99/171111799.db2.gz COCORWMNTJBQBR-UHFFFAOYSA-N 0 0 188.190 0.866 10 0 ACAERN Nc1c(CC(=O)[O-])[nH+]c2ccccn12 74541808 171111910 /nfs/dbraw/zinc/11/19/10/171111910.db2.gz BRUZTVGLKAPUOA-UHFFFAOYSA-N 0 0 191.190 0.544 10 0 ACAERN S=c1[nH]nc(-c2ncccn2)[nH]1 73824481 171111958 /nfs/dbraw/zinc/11/19/58/171111958.db2.gz GOTHEEMETVOSDV-UHFFFAOYSA-N 0 0 179.208 0.550 10 0 ACAERN CCCC=C[C@H]1NC(=S)NC1=O 73297787 171112001 /nfs/dbraw/zinc/11/20/01/171112001.db2.gz NVVOKUVRNOJSNS-BMMSZFGTSA-N 0 0 184.264 0.716 10 0 ACAERN CC(=O)Nc1cccc(CO)n1 74379472 171112054 /nfs/dbraw/zinc/11/20/54/171112054.db2.gz HUVBUFKIQCMUST-UHFFFAOYSA-N 0 0 166.180 0.532 10 0 ACAERN N=C1COc2ccc(N)cc2N1 75489467 171112080 /nfs/dbraw/zinc/11/20/80/171112080.db2.gz SWRZETGCGUKLKF-UHFFFAOYSA-N 0 0 163.180 0.650 10 0 ACAERN CCCC=C[C@@H]1NC(=S)NC1=O 73297790 171112170 /nfs/dbraw/zinc/11/21/70/171112170.db2.gz NVVOKUVRNOJSNS-OVCGOVNKSA-N 0 0 184.264 0.716 10 0 ACAERN CCCc1ncc(N)c(N)n1 75539630 171112643 /nfs/dbraw/zinc/11/26/43/171112643.db2.gz STNKZUDQLDGTLW-UHFFFAOYSA-N 0 0 152.201 0.594 10 0 ACAERN COc1ccc(O)cc1CCO 75555825 171112953 /nfs/dbraw/zinc/11/29/53/171112953.db2.gz SDHMSQUOWUBIGQ-UHFFFAOYSA-N 0 0 168.192 0.936 10 0 ACAERN OCCSc1ncccc1O 75561107 171112965 /nfs/dbraw/zinc/11/29/65/171112965.db2.gz GAODBROCZJYYNU-UHFFFAOYSA-N 0 0 171.221 0.872 10 0 ACAERN CCCc1ncc(CO)c(N)n1 75555368 171112977 /nfs/dbraw/zinc/11/29/77/171112977.db2.gz ZDXSGFFBLJDCOC-UHFFFAOYSA-N 0 0 167.212 0.504 10 0 ACAERN CC(C)N(C(=O)C=O)C(C)C 75543090 171112998 /nfs/dbraw/zinc/11/29/98/171112998.db2.gz IDCKWOGOMNKIQA-UHFFFAOYSA-N 0 0 157.213 0.831 10 0 ACAERN C[S@@](=O)c1ccc(C=O)o1 75543419 171113051 /nfs/dbraw/zinc/11/30/51/171113051.db2.gz VPLJSIDBUQMJEP-JTQLQIEISA-N 0 0 158.178 0.830 10 0 ACAERN CC1(C)OC(=O)[C@@H]2NCCC[C@H]21 75557877 171113094 /nfs/dbraw/zinc/11/30/94/171113094.db2.gz SKQJHFLNQKMUJA-RNFRBKRXSA-N 0 0 169.224 0.690 10 0 ACAERN CC1(C)OC(=O)[C@H]2NCCC[C@@H]21 75557872 171113180 /nfs/dbraw/zinc/11/31/80/171113180.db2.gz SKQJHFLNQKMUJA-BQBZGAKWSA-N 0 0 169.224 0.690 10 0 ACAERN CC1(C)OC(=O)[C@H]2NCCC[C@H]21 75557866 171113267 /nfs/dbraw/zinc/11/32/67/171113267.db2.gz SKQJHFLNQKMUJA-RQJHMYQMSA-N 0 0 169.224 0.690 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]CCCS1 75544997 171113271 /nfs/dbraw/zinc/11/32/71/171113271.db2.gz FBSZIMJMFJFYQG-RXMQYKEDSA-N 0 0 161.226 0.514 10 0 ACAERN CC1(C)OC(=O)[C@@H]2NCCC[C@@H]21 75557879 171113311 /nfs/dbraw/zinc/11/33/11/171113311.db2.gz SKQJHFLNQKMUJA-NKWVEPMBSA-N 0 0 169.224 0.690 10 0 ACAERN Oc1cccc2c1CC[C@H](O)[C@@H]2O 75569831 171113514 /nfs/dbraw/zinc/11/35/14/171113514.db2.gz MWLXTVUOOHPORI-VHSXEESVSA-N 0 0 180.203 0.733 10 0 ACAERN NC(=O)c1cc2ccncc2nc1N 75578391 171113610 /nfs/dbraw/zinc/11/36/10/171113610.db2.gz ZVIFRFQPZSHNSK-UHFFFAOYSA-N 0 0 188.190 0.311 10 0 ACAERN NC(=O)c1cc2ncccc2nc1N 75578393 171113613 /nfs/dbraw/zinc/11/36/13/171113613.db2.gz NEBJYVOLEGZXIT-UHFFFAOYSA-N 0 0 188.190 0.311 10 0 ACAERN CO[C@@H](C(C)=O)c1ccnc(N)n1 75570532 171113641 /nfs/dbraw/zinc/11/36/41/171113641.db2.gz RZIJOAOZSHTUFS-ZETCQYMHSA-N 0 0 181.195 0.335 10 0 ACAERN Oc1cccc2c1CC[C@@H](O)[C@@H]2O 75569832 171113676 /nfs/dbraw/zinc/11/36/76/171113676.db2.gz MWLXTVUOOHPORI-NXEZZACHSA-N 0 0 180.203 0.733 10 0 ACAERN CN1CCc2c(N)cccc2[C@H]1O 75568610 171113742 /nfs/dbraw/zinc/11/37/42/171113742.db2.gz AJMYOQJNVJDUAI-SNVBAGLBSA-N 0 0 178.235 0.748 10 0 ACAERN Oc1cccc2c1CC[C@H](O)[C@H]2O 75569833 171113795 /nfs/dbraw/zinc/11/37/95/171113795.db2.gz MWLXTVUOOHPORI-UWVGGRQHSA-N 0 0 180.203 0.733 10 0 ACAERN CN1CCc2c(N)cccc2[C@@H]1O 75568609 171113820 /nfs/dbraw/zinc/11/38/20/171113820.db2.gz AJMYOQJNVJDUAI-JTQLQIEISA-N 0 0 178.235 0.748 10 0 ACAERN COc1ccccc1NC(=O)C=O 75569078 171113853 /nfs/dbraw/zinc/11/38/53/171113853.db2.gz OCEMBSLTGYRDRV-UHFFFAOYSA-N 0 0 179.175 0.833 10 0 ACAERN Oc1cccc2c1CC[C@@H](O)[C@H]2O 75569834 171113862 /nfs/dbraw/zinc/11/38/62/171113862.db2.gz MWLXTVUOOHPORI-ZJUUUORDSA-N 0 0 180.203 0.733 10 0 ACAERN NC(=O)c1cc2ncccc2[nH]c1=O 75578987 171113876 /nfs/dbraw/zinc/11/38/76/171113876.db2.gz DGLNHDUWUNAOOI-UHFFFAOYSA-N 0 0 189.174 0.022 10 0 ACAERN Nc1ccc(Cl)cc1[S@@](N)=O 75579990 171114185 /nfs/dbraw/zinc/11/41/85/171114185.db2.gz VGVCSXKFRNZWBN-LLVKDONJSA-N 0 0 190.655 0.904 10 0 ACAERN NC(=O)c1nc2c(nc1N)CCCC2 75580782 171114289 /nfs/dbraw/zinc/11/42/89/171114289.db2.gz RYDRMNKEPPVORP-UHFFFAOYSA-N 0 0 192.222 0.037 10 0 ACAERN C[S@@](=O)c1nc(N)c2c(n1)CCC2 75600022 171114317 /nfs/dbraw/zinc/11/43/17/171114317.db2.gz XJOQJYSFYXTWLL-ZDUSSCGKSA-N 0 0 197.263 0.285 10 0 ACAERN Nc1ccc(Cl)cc1[S@](N)=O 75579989 171114326 /nfs/dbraw/zinc/11/43/26/171114326.db2.gz VGVCSXKFRNZWBN-NSHDSACASA-N 0 0 190.655 0.904 10 0 ACAERN NC1=NC(=O)CCN1C1CCCCC1 75598298 171114375 /nfs/dbraw/zinc/11/43/75/171114375.db2.gz VNWVRFCGSUQFLS-UHFFFAOYSA-N 0 0 195.266 0.866 10 0 ACAERN CCS1=NC(SC)=NC(N)=N1 75579936 171114401 /nfs/dbraw/zinc/11/44/01/171114401.db2.gz YOSKAWAXSQKNQK-UHFFFAOYSA-N 0 0 190.297 0.771 10 0 ACAERN CC(=O)CSc1cc(N)nc(N)n1 75600622 171114544 /nfs/dbraw/zinc/11/45/44/171114544.db2.gz MRYMXLGOWMXLDX-UHFFFAOYSA-N 0 0 198.251 0.322 10 0 ACAERN CC(=O)Nc1cc(N)ccc1C(N)=O 75581182 171114577 /nfs/dbraw/zinc/11/45/77/171114577.db2.gz NPBSFNAJUNELQI-UHFFFAOYSA-N 0 0 193.206 0.326 10 0 ACAERN C[C@H]1CCSc2c1nc(N)[nH]c2=O 75600018 171114642 /nfs/dbraw/zinc/11/46/42/171114642.db2.gz DYHYHROPOHQAET-BYPYZUCNSA-N 0 0 197.263 0.951 10 0 ACAERN NC(=O)c1nncn1-c1ccccc1 75847490 171115041 /nfs/dbraw/zinc/11/50/41/171115041.db2.gz AUJRIWZRDGYPHO-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN CN(C)c1ncc(C(C)(C)O)cn1 75845947 171115116 /nfs/dbraw/zinc/11/51/16/171115116.db2.gz YICUCUJIZXXOET-UHFFFAOYSA-N 0 0 181.239 0.770 10 0 ACAERN NC(=O)c1ncc2sccn12 75847423 171115159 /nfs/dbraw/zinc/11/51/59/171115159.db2.gz CIPBDJZQNFZTOO-UHFFFAOYSA-N 0 0 167.193 0.495 10 0 ACAERN NC(=O)c1nc2cnccc2s1 75847388 171115171 /nfs/dbraw/zinc/11/51/71/171115171.db2.gz GGJYRSMDKSBYAC-UHFFFAOYSA-N 0 0 179.204 0.790 10 0 ACAERN NC(=S)c1nnc2sccn12 75851951 171115252 /nfs/dbraw/zinc/11/52/52/171115252.db2.gz SSVLEQGHHAQCIV-UHFFFAOYSA-N 0 0 184.249 0.425 10 0 ACAERN O=C([O-])c1nccn1-c1cc[nH+]cc1 75852085 171115333 /nfs/dbraw/zinc/11/53/33/171115333.db2.gz HJPVFEOTJYLHMG-UHFFFAOYSA-N 0 0 189.174 0.966 10 0 ACAERN O=C1C=C(C(F)(F)F)NCCCN1 75884574 171115568 /nfs/dbraw/zinc/11/55/68/171115568.db2.gz IUOBNCVORHSPKB-UHFFFAOYSA-N 0 0 194.156 0.542 10 0 ACAERN Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1F 75926394 171115636 /nfs/dbraw/zinc/11/56/36/171115636.db2.gz WVOMVZRHPOVXTO-UHFFFAOYSA-N 0 0 194.165 0.664 10 0 ACAERN CN1CCCC[C@H]1c1nc[nH]n1 75907156 171115731 /nfs/dbraw/zinc/11/57/31/171115731.db2.gz BTEJTCQFHUMGHK-ZETCQYMHSA-N 0 0 166.228 0.962 10 0 ACAERN Cc1ccc(-c2noc(CN)n2)nc1 75879048 171115763 /nfs/dbraw/zinc/11/57/63/171115763.db2.gz HAPXVUZQPCMYLH-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN O=c1cc(C(F)(F)F)[nH]c(=O)o1 75884605 171115767 /nfs/dbraw/zinc/11/57/67/171115767.db2.gz UTCIUVROYUUDJW-UHFFFAOYSA-N 0 0 181.069 0.347 10 0 ACAERN CN1CCCC[C@@H]1c1nc[nH]n1 75907153 171115959 /nfs/dbraw/zinc/11/59/59/171115959.db2.gz BTEJTCQFHUMGHK-SSDOTTSWSA-N 0 0 166.228 0.962 10 0 ACAERN O=C1C=C(C(F)(F)F)NCCN1 75884572 171116061 /nfs/dbraw/zinc/11/60/61/171116061.db2.gz QBKAXHWVLGVNTO-UHFFFAOYSA-N 0 0 180.129 0.152 10 0 ACAERN CO[C@@H]1Cc2ncn(C)c2C[C@H]1OC 76087359 171116387 /nfs/dbraw/zinc/11/63/87/171116387.db2.gz NZUUWOKJADWGLD-NXEZZACHSA-N 0 0 196.250 0.549 10 0 ACAERN C[N@@H+]1CCc2c(oc(N)c2C(=O)[O-])C1 76194600 171116427 /nfs/dbraw/zinc/11/64/27/171116427.db2.gz DNWCWOHMZCWXCO-UHFFFAOYSA-N 0 0 196.206 0.548 10 0 ACAERN NOc1cccnc1 76570134 171116468 /nfs/dbraw/zinc/11/64/68/171116468.db2.gz GBEIYTQZOLNQTG-UHFFFAOYSA-N 0 0 110.116 0.334 10 0 ACAERN O=C1N=C2CCCNC2N1 76131518 171116572 /nfs/dbraw/zinc/11/65/72/171116572.db2.gz WIZXNQNPQVFESQ-UHFFFAOYSA-N 0 0 139.158 0.473 10 0 ACAERN Nc1ccc2[nH]c(C=O)nc2c1 76080855 171116586 /nfs/dbraw/zinc/11/65/86/171116586.db2.gz LESRINOPUDBMBQ-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1ccc(F)cc1[C@@H]([NH3+])C(=O)[O-] 76135930 171116750 /nfs/dbraw/zinc/11/67/50/171116750.db2.gz ZCIMNWQNVJSCJY-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN c1cncc(NC2COC2)c1 76577993 171117401 /nfs/dbraw/zinc/11/74/01/171117401.db2.gz CSEOYTNSZORQIL-UHFFFAOYSA-N 0 0 150.181 0.892 10 0 ACAERN CN1CC(NCC(F)(F)F)C1 76596402 171118126 /nfs/dbraw/zinc/11/81/26/171118126.db2.gz HNQNKWRNELBKJT-UHFFFAOYSA-N 0 0 168.162 0.452 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+]Cc2occc21 76604866 171118646 /nfs/dbraw/zinc/11/86/46/171118646.db2.gz LVHRACRBSYJHKE-ZCFIWIBFSA-N 0 0 181.191 0.941 10 0 ACAERN C[NH+]1CCC(Nc2cc[nH]n2)CC1 76604411 171118664 /nfs/dbraw/zinc/11/86/64/171118664.db2.gz BPSXGUBZIHNHRK-UHFFFAOYSA-N 0 0 180.255 0.916 10 0 ACAERN O=C([O-])C[C@H]1C[NH2+]Cc2occc21 76604868 171118691 /nfs/dbraw/zinc/11/86/91/171118691.db2.gz LVHRACRBSYJHKE-LURJTMIESA-N 0 0 181.191 0.941 10 0 ACAERN Oc1cccc(CNC2COC2)c1 76603133 171118766 /nfs/dbraw/zinc/11/87/66/171118766.db2.gz GQJWVWQGQWRVQG-UHFFFAOYSA-N 0 0 179.219 0.881 10 0 ACAERN CN1CC([NH2+]Cc2ccn(C)c2)C1 76603609 171118876 /nfs/dbraw/zinc/11/88/76/171118876.db2.gz UUDQZMDGOHWWJP-UHFFFAOYSA-N 0 0 179.267 0.429 10 0 ACAERN [NH3+]Cc1[nH]nc2cc(C(=O)[O-])ccc12 76634867 171119421 /nfs/dbraw/zinc/11/94/21/171119421.db2.gz XLVSGAGPWJGINR-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+]Cc2snnc21 76637791 171119441 /nfs/dbraw/zinc/11/94/41/171119441.db2.gz IJXIHNGHKDKYDW-SCSAIBSYSA-N 0 0 199.235 0.200 10 0 ACAERN CCCc1ncc(C(N)=O)c(N)n1 76897769 171119452 /nfs/dbraw/zinc/11/94/52/171119452.db2.gz JQDSGTAHKBWFAW-UHFFFAOYSA-N 0 0 180.211 0.110 10 0 ACAERN O=C([O-])C[C@H]1C[NH2+]Cc2snnc21 76637793 171119601 /nfs/dbraw/zinc/11/96/01/171119601.db2.gz IJXIHNGHKDKYDW-BYPYZUCNSA-N 0 0 199.235 0.200 10 0 ACAERN [NH3+]Cc1[nH]nc2cccc(C(=O)[O-])c12 76634871 171119636 /nfs/dbraw/zinc/11/96/36/171119636.db2.gz MEWWYZCQWIBBGI-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN [NH3+]Cc1[nH]nc2c(C(=O)[O-])cccc12 76634869 171119693 /nfs/dbraw/zinc/11/96/93/171119693.db2.gz ZTAOUXYCWDJRGJ-UHFFFAOYSA-N 0 0 191.190 0.720 10 0 ACAERN NC(=O)c1cc2c(nc1N)CCC2 76905383 171119810 /nfs/dbraw/zinc/11/98/10/171119810.db2.gz FJYSPUCDTHFOBA-UHFFFAOYSA-N 0 0 177.207 0.251 10 0 ACAERN CC(=O)CCC1OCCO1 43502089 171120255 /nfs/dbraw/zinc/12/02/55/171120255.db2.gz ICHFRLADEPNDGS-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN O=[N+]([O-])/C(=C/c1ccoc1)CO 44547592 171121013 /nfs/dbraw/zinc/12/10/13/171121013.db2.gz CLJYVMBGDCIRCB-XVNBXDOJSA-N 0 0 169.136 0.890 10 0 ACAERN O=[N+]([O-])/C(=C/c1ccco1)CO 44547590 171121110 /nfs/dbraw/zinc/12/11/10/171121110.db2.gz DFUHMESDUZWXEH-GQCTYLIASA-N 0 0 169.136 0.890 10 0 ACAERN C/C=C\C(=O)NCCC(=O)OC 80024371 171121218 /nfs/dbraw/zinc/12/12/18/171121218.db2.gz GKICYCCPFGTISM-ARJAWSKDSA-N 0 0 171.196 0.242 10 0 ACAERN Nc1n[nH]cc1C(=O)c1cccnc1 79035754 171121300 /nfs/dbraw/zinc/12/13/00/171121300.db2.gz LLRKCJASDMYXSI-UHFFFAOYSA-N 0 0 188.190 0.618 10 0 ACAERN Cc1ccccc1[C@H](O)[C@@H]([NH3+])C(=O)[O-] 82386748 171121574 /nfs/dbraw/zinc/12/15/74/171121574.db2.gz MENPNIBTSBLRHG-BDAKNGLRSA-N 0 0 195.218 0.440 10 0 ACAERN Cc1ccccc1[C@@H](O)[C@H]([NH3+])C(=O)[O-] 82386747 171121698 /nfs/dbraw/zinc/12/16/98/171121698.db2.gz MENPNIBTSBLRHG-DTWKUNHWSA-N 0 0 195.218 0.440 10 0 ACAERN Cc1ccccc1[C@H](O)[C@H]([NH3+])C(=O)[O-] 82386746 171121880 /nfs/dbraw/zinc/12/18/80/171121880.db2.gz MENPNIBTSBLRHG-IUCAKERBSA-N 0 0 195.218 0.440 10 0 ACAERN Cc1ccccc1[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 82386749 171122144 /nfs/dbraw/zinc/12/21/44/171122144.db2.gz MENPNIBTSBLRHG-RKDXNWHRSA-N 0 0 195.218 0.440 10 0 ACAERN COC(=O)C1=C(O)CSCC1 82399362 171122323 /nfs/dbraw/zinc/12/23/23/171122323.db2.gz OBJGTGYIKSEYBA-RXMQYKEDSA-N 0 0 174.221 0.482 10 0 ACAERN O=C([O-])C[C@H]1CSCC[NH2+]1 82405017 171122508 /nfs/dbraw/zinc/12/25/08/171122508.db2.gz LGAAALNRLPZWHG-YFKPBYRVSA-N 0 0 161.226 0.166 10 0 ACAERN O=C([O-])C[C@@H]1CSCC[NH2+]1 82405018 171122536 /nfs/dbraw/zinc/12/25/36/171122536.db2.gz LGAAALNRLPZWHG-RXMQYKEDSA-N 0 0 161.226 0.166 10 0 ACAERN COC(=O)C1=C(O)CSCC1 82399363 171122599 /nfs/dbraw/zinc/12/25/99/171122599.db2.gz OBJGTGYIKSEYBA-YFKPBYRVSA-N 0 0 174.221 0.482 10 0 ACAERN Nc1c(C=O)ccn2ccnc12 82405117 171122688 /nfs/dbraw/zinc/12/26/88/171122688.db2.gz GTYXALLUAGMKBH-UHFFFAOYSA-N 0 0 161.164 0.729 10 0 ACAERN NOCc1nc2ccccc2[nH]1 45238307 171122799 /nfs/dbraw/zinc/12/27/99/171122799.db2.gz TZQVHYCYAFCDRP-UHFFFAOYSA-N 0 0 163.180 0.953 10 0 ACAERN O=c1nc([C@H]2CCC[NH2+]2)[n-]o1 82564000 171123101 /nfs/dbraw/zinc/12/31/01/171123101.db2.gz NIEOSYMDUYMOSD-SCSAIBSYSA-N 0 0 155.157 0.200 10 0 ACAERN NC(=O)c1ccc2c(c1)CC(=O)N2 82587798 171123134 /nfs/dbraw/zinc/12/31/34/171123134.db2.gz ADPQXFPHNACOHE-UHFFFAOYSA-N 0 0 176.175 0.280 10 0 ACAERN NC(=S)NCC1CCOCC1 82545059 171123207 /nfs/dbraw/zinc/12/32/07/171123207.db2.gz AFFVVKCACFOQHG-UHFFFAOYSA-N 0 0 174.269 0.246 10 0 ACAERN O=c1nc([C@@H]2CCC[NH2+]2)[n-]o1 82564001 171123368 /nfs/dbraw/zinc/12/33/68/171123368.db2.gz NIEOSYMDUYMOSD-BYPYZUCNSA-N 0 0 155.157 0.200 10 0 ACAERN [NH3+]Cc1cc(=O)n(-c2ccccn2)[n-]1 82636365 171123867 /nfs/dbraw/zinc/12/38/67/171123867.db2.gz BSDAEMSWFVMNTO-UHFFFAOYSA-N 0 0 190.206 0.133 10 0 ACAERN [NH3+]Cc1cc(=O)n(C2CCCC2)[n-]1 82635149 171123978 /nfs/dbraw/zinc/12/39/78/171123978.db2.gz HNWAYTSBBHVRFJ-UHFFFAOYSA-N 0 0 181.239 0.476 10 0 ACAERN [NH3+]Cc1cc(=O)n(-c2ccncc2)[n-]1 82636366 171124036 /nfs/dbraw/zinc/12/40/36/171124036.db2.gz PYMNUWFSPOTDEK-UHFFFAOYSA-N 0 0 190.206 0.133 10 0 ACAERN [NH3+]Cc1cc(=O)n(C2CCCCC2)[n-]1 82637496 171124993 /nfs/dbraw/zinc/12/49/93/171124993.db2.gz OMNMHYOJEZSLOQ-UHFFFAOYSA-N 0 0 195.266 0.866 10 0 ACAERN [NH3+]C[C@@]1(CC(=O)[O-])CCSC1 82868714 171126367 /nfs/dbraw/zinc/12/63/67/171126367.db2.gz NKUDUAZACGLZCV-ZETCQYMHSA-N 0 0 175.253 0.543 10 0 ACAERN NC(=S)COc1ccccc1N 83119176 171128365 /nfs/dbraw/zinc/12/83/65/171128365.db2.gz RDBRAZNTSDJGSE-UHFFFAOYSA-N 0 0 182.248 0.934 10 0 ACAERN CC(=O)Nc1n[nH]c(C)c1N 83137956 171128397 /nfs/dbraw/zinc/12/83/97/171128397.db2.gz KQOPONZERPHYFZ-UHFFFAOYSA-N 0 0 154.173 0.259 10 0 ACAERN CC(=O)[N-]c1cn(C2CC2)n[o+]1 83251692 171128427 /nfs/dbraw/zinc/12/84/27/171128427.db2.gz CHKMCSVSJJWHKF-UHFFFAOYSA-O 0 0 168.176 0.255 10 0 ACAERN NC(=S)COc1cccc(N)c1 83119175 171128826 /nfs/dbraw/zinc/12/88/26/171128826.db2.gz IFISQHAZUWGEOC-UHFFFAOYSA-N 0 0 182.248 0.934 10 0 ACAERN COc1ccc2[nH]c(=O)[nH]c2n1 83852395 171130561 /nfs/dbraw/zinc/13/05/61/171130561.db2.gz HTTBBYGTQHAOLZ-UHFFFAOYSA-N 0 0 165.152 0.260 10 0 ACAERN [NH3+]C1(c2nc(CC(=O)[O-])cs2)CC1 83342934 171130569 /nfs/dbraw/zinc/13/05/69/171130569.db2.gz YSFHAOWXXXJTDZ-UHFFFAOYSA-N 0 0 198.247 0.718 10 0 ACAERN [NH3+]C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] 83339846 171130622 /nfs/dbraw/zinc/13/06/22/171130622.db2.gz SRMQEAKHSMDYAJ-CWKFCGSDSA-N 0 0 167.208 0.468 10 0 ACAERN c1c[nH]c(CNc2nc[nH]n2)c1 83339758 171130764 /nfs/dbraw/zinc/13/07/64/171130764.db2.gz QDYDYYPXUYAOHB-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN CN(C)c1ncc(F)c(N)n1 84427018 171131655 /nfs/dbraw/zinc/13/16/55/171131655.db2.gz ZCXVZPHQYQDHBC-UHFFFAOYSA-N 0 0 156.164 0.264 10 0 ACAERN [NH3+]C[C@]1(CC(=O)[O-])CCSC1 85113519 171131715 /nfs/dbraw/zinc/13/17/15/171131715.db2.gz NKUDUAZACGLZCV-SSDOTTSWSA-N 0 0 175.253 0.543 10 0 ACAERN Cc1ccnc(N2CC(CO)C2)n1 84988326 171131770 /nfs/dbraw/zinc/13/17/70/171131770.db2.gz HAEAGCYDHLMFBB-UHFFFAOYSA-N 0 0 179.223 0.214 10 0 ACAERN OC1(c2ccc3c(c2)OCO3)COC1 84355173 171131866 /nfs/dbraw/zinc/13/18/66/171131866.db2.gz MRNAXDURSOMYRD-UHFFFAOYSA-N 0 0 194.186 0.633 10 0 ACAERN Cc1ccnc(N2CC(CO)C2)c1 84988488 171131891 /nfs/dbraw/zinc/13/18/91/171131891.db2.gz SJIFCMMGNQHRAT-UHFFFAOYSA-N 0 0 178.235 0.819 10 0 ACAERN Cc1ccnc(C=O)c1N 84226647 171131899 /nfs/dbraw/zinc/13/18/99/171131899.db2.gz ZJHGZIDLWBFRKX-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN CCOC(=O)Cc1ccno1 45813999 171131942 /nfs/dbraw/zinc/13/19/42/171131942.db2.gz FHBYQZTXGQKADA-UHFFFAOYSA-N 0 0 155.153 0.780 10 0 ACAERN CC(=O)C(C(C)=O)(C(C)=O)C(C)=O 85483783 171132306 /nfs/dbraw/zinc/13/23/06/171132306.db2.gz QZELMXYYONEIDT-UHFFFAOYSA-N 0 0 184.191 0.329 10 0 ACAERN NC(=S)COc1ccc(CO)cc1 40711082 171132655 /nfs/dbraw/zinc/13/26/55/171132655.db2.gz GRVQMWIGEWDAQW-UHFFFAOYSA-N 0 0 197.259 0.844 10 0 ACAERN CN(C)c1nc(=O)c2c[nH]ccn1-2 89195458 171133292 /nfs/dbraw/zinc/13/32/92/171133292.db2.gz FBMGBXSYCVBNFK-UHFFFAOYSA-N 0 0 178.195 0.501 10 0 ACAERN CN(C)c1nc(N)nc2cn[nH]c12 89211856 171133570 /nfs/dbraw/zinc/13/35/70/171133570.db2.gz LRYQFCGEWOCETD-UHFFFAOYSA-N 0 0 178.199 0.001 10 0 ACAERN CN(C)c1nc(N)nc2n[nH]cc12 89222263 171133599 /nfs/dbraw/zinc/13/35/99/171133599.db2.gz KDBNDJRVAGFQNA-UHFFFAOYSA-N 0 0 178.199 0.001 10 0 ACAERN CN(C)c1ncc2c(N)[nH]nc2n1 89222392 171133607 /nfs/dbraw/zinc/13/36/07/171133607.db2.gz HLVGEKKWMFZWBR-UHFFFAOYSA-N 0 0 178.199 0.001 10 0 ACAERN [O-][n+]1cncc2cc[nH]c21 89223978 171133672 /nfs/dbraw/zinc/13/36/72/171133672.db2.gz LTQBAZXXJKBPSM-UHFFFAOYSA-N 0 0 135.126 0.196 10 0 ACAERN O=c1[nH]ccc2c1CC=N2 89220734 171133683 /nfs/dbraw/zinc/13/36/83/171133683.db2.gz SUJITZBHNIKATG-YFKPBYRVSA-N 0 0 134.138 0.214 10 0 ACAERN O=c1[nH]c(C(F)F)nc2n[nH]cc12 89222525 171133726 /nfs/dbraw/zinc/13/37/26/171133726.db2.gz IPSLRXRWXBGOKE-UHFFFAOYSA-N 0 0 186.121 0.996 10 0 ACAERN CC(=O)Nc1ccc2nc[nH]c2n1 89202911 171133766 /nfs/dbraw/zinc/13/37/66/171133766.db2.gz CGWDOQNBNYJIOW-UHFFFAOYSA-N 0 0 176.179 0.916 10 0 ACAERN CC(=O)Nc1cc2nc[nH]c2c(=O)[nH]1 89203235 171133769 /nfs/dbraw/zinc/13/37/69/171133769.db2.gz RMXISLWQKUDJCM-UHFFFAOYSA-N 0 0 192.178 0.210 10 0 ACAERN Nc1ccc(F)c2c1C(=O)NC2 89211195 171133770 /nfs/dbraw/zinc/13/37/70/171133770.db2.gz BMNGQBORAMLIHW-UHFFFAOYSA-N 0 0 166.155 0.651 10 0 ACAERN CN1C(=O)C(=O)c2cc(Cl)cnc21 89221191 171133779 /nfs/dbraw/zinc/13/37/79/171133779.db2.gz AECQYBHIHGBXOF-UHFFFAOYSA-N 0 0 196.593 0.894 10 0 ACAERN O=c1[nH]ccc2c1CC=N2 89220731 171133897 /nfs/dbraw/zinc/13/38/97/171133897.db2.gz SUJITZBHNIKATG-RXMQYKEDSA-N 0 0 134.138 0.214 10 0 ACAERN CC(=O)Nc1ccc2n[nH]cc2n1 89219815 171133985 /nfs/dbraw/zinc/13/39/85/171133985.db2.gz ZSIRLNQSKAROGL-UHFFFAOYSA-N 0 0 176.179 0.916 10 0 ACAERN O=c1[nH]c(=O)c2[nH]nc(Cl)c2[nH]1 89212015 171134053 /nfs/dbraw/zinc/13/40/53/171134053.db2.gz VBZUCLYOJXOVGL-UHFFFAOYSA-N 0 0 186.558 0.005 10 0 ACAERN Nc1ccc2[nH]nc(N)c2n1 89219757 171134142 /nfs/dbraw/zinc/13/41/42/171134142.db2.gz YAANJFVCHCXCSQ-UHFFFAOYSA-N 0 0 149.157 0.122 10 0 ACAERN Nc1ccc2c(N)cnn2c1 90600396 171134572 /nfs/dbraw/zinc/13/45/72/171134572.db2.gz HQRFNKWPPWDXOQ-UHFFFAOYSA-N 0 0 148.169 0.499 10 0 ACAERN c1cnc2c(n1)nc1occn12 90755364 171134650 /nfs/dbraw/zinc/13/46/50/171134650.db2.gz AQICTXNHHLTPJZ-UHFFFAOYSA-N 0 0 160.136 0.871 10 0 ACAERN COC(=O)[C@H]1CCC[C@@H]1CO 91676053 171134861 /nfs/dbraw/zinc/13/48/61/171134861.db2.gz IHJMUKVEQZAEKV-RQJHMYQMSA-N 0 0 158.197 0.568 10 0 ACAERN CC(C)(C)C(=O)Cn1cnnc1 143635959 171134942 /nfs/dbraw/zinc/13/49/42/171134942.db2.gz OUTIHFQPJGKWKZ-UHFFFAOYSA-N 0 0 167.212 0.893 10 0 ACAERN CC1(C)OC(=O)[C@H]2CCCN21 210181415 171135621 /nfs/dbraw/zinc/13/56/21/171135621.db2.gz WUPNVLKLICARNT-ZCFIWIBFSA-N 0 0 155.197 0.744 10 0 ACAERN C[N@@H+]1CCC2(CC(C(=O)[O-])C2)C1 95075626 171135626 /nfs/dbraw/zinc/13/56/26/171135626.db2.gz QQMASNQBLLSWKT-UHFFFAOYSA-N 0 0 169.224 0.803 10 0 ACAERN CCSC(C)(C)[C@@H]([NH3+])C(=O)[O-] 143441968 171135677 /nfs/dbraw/zinc/13/56/77/171135677.db2.gz PCTWAFDTFJCGFF-YFKPBYRVSA-N 0 0 177.269 0.930 10 0 ACAERN COC(=O)c1c(C)[n-]oc1=O 144065899 171135897 /nfs/dbraw/zinc/13/58/97/171135897.db2.gz SJNQSIRDIFAHOH-UHFFFAOYSA-N 0 0 157.125 0.063 10 0 ACAERN CC1(C)COC(=O)[C@H](O)C1 95081231 171135917 /nfs/dbraw/zinc/13/59/17/171135917.db2.gz CSNCWRCTQNOCSS-RXMQYKEDSA-N 0 0 144.170 0.320 10 0 ACAERN C/C=C(/C)C[C@H]([NH3+])C(=O)[O-] 144060226 171135926 /nfs/dbraw/zinc/13/59/26/171135926.db2.gz ZJAGBNLNDKYYNL-LMXCLXGDSA-N 0 0 143.186 0.755 10 0 ACAERN CC1(C)COC(=O)[C@@H](O)C1 95081230 171136062 /nfs/dbraw/zinc/13/60/62/171136062.db2.gz CSNCWRCTQNOCSS-YFKPBYRVSA-N 0 0 144.170 0.320 10 0 ACAERN OCC1(COCC2OCCO2)CC1 95704586 171136917 /nfs/dbraw/zinc/13/69/17/171136917.db2.gz GYEQNYOSNNNXAQ-UHFFFAOYSA-N 0 0 188.223 0.148 10 0 ACAERN COC(=O)c1[nH]cnc1Cl 95627161 171136953 /nfs/dbraw/zinc/13/69/53/171136953.db2.gz KJPUFJGIXOLOQC-UHFFFAOYSA-N 0 0 160.560 0.850 10 0 ACAERN O=c1[nH]ncc2ccc(Cl)n12 95627122 171136999 /nfs/dbraw/zinc/13/69/99/171136999.db2.gz DHALCKCRAICDEG-UHFFFAOYSA-N 0 0 169.571 0.676 10 0 ACAERN NC1=CN=C[C@@H](OC2CC2)C1 95723157 171137184 /nfs/dbraw/zinc/13/71/84/171137184.db2.gz PHQSVODUMCJBHA-QMMMGPOBSA-N 0 0 152.197 0.809 10 0 ACAERN NC(=O)c1ncccc1OC1CC1 95723543 171137279 /nfs/dbraw/zinc/13/72/79/171137279.db2.gz FANDKLGPEUDHRV-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN CNc1ccc(C(N)=O)cc1O 95723033 171137289 /nfs/dbraw/zinc/13/72/89/171137289.db2.gz UOAZXDTYHXHWCR-UHFFFAOYSA-N 0 0 166.180 0.533 10 0 ACAERN NC(=O)c1cnccc1OC1CC1 95722897 171137359 /nfs/dbraw/zinc/13/73/59/171137359.db2.gz XDRFSKYGUPMSBM-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN CNc1ccc(O)c(C(N)=O)c1 95723452 171137362 /nfs/dbraw/zinc/13/73/62/171137362.db2.gz CVRRVIKPCUQAOJ-UHFFFAOYSA-N 0 0 166.180 0.533 10 0 ACAERN NC(=O)c1cc(O)cc(F)c1 95723249 171137420 /nfs/dbraw/zinc/13/74/20/171137420.db2.gz GSDQPFOAXZFQKN-UHFFFAOYSA-N 0 0 155.128 0.630 10 0 ACAERN NC1=CN=C[C@H](OC2CC2)C1 95723156 171137474 /nfs/dbraw/zinc/13/74/74/171137474.db2.gz PHQSVODUMCJBHA-MRVPVSSYSA-N 0 0 152.197 0.809 10 0 ACAERN NC(=O)c1cncc(OC2CC2)c1 95723328 171137496 /nfs/dbraw/zinc/13/74/96/171137496.db2.gz MYWCWXWKTALUAE-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN NC(=O)c1ccncc1OC1CC1 95712609 171137498 /nfs/dbraw/zinc/13/74/98/171137498.db2.gz PSVYLCDIRCPOKE-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN CN(C)c1cncc(O)c1 95711982 171137511 /nfs/dbraw/zinc/13/75/11/171137511.db2.gz RIHNDIHPXALAPL-UHFFFAOYSA-N 0 0 138.170 0.853 10 0 ACAERN COc1ccc(O)cc1C(N)=O 95720884 171137551 /nfs/dbraw/zinc/13/75/51/171137551.db2.gz JVDKUPKVBIIZJF-UHFFFAOYSA-N 0 0 167.164 0.500 10 0 ACAERN NC(=O)c1cc(O)cc(C=O)c1 95721098 171137624 /nfs/dbraw/zinc/13/76/24/171137624.db2.gz SMQKHBLWZZHFBA-UHFFFAOYSA-N 0 0 165.148 0.304 10 0 ACAERN NC(=O)c1ccc(O)cc1C=O 95723825 171137646 /nfs/dbraw/zinc/13/76/46/171137646.db2.gz HIXDEOGEIWQTSC-UHFFFAOYSA-N 0 0 165.148 0.304 10 0 ACAERN NC(=O)c1cc(OC2CC2)c(N)cn1 95737318 171137750 /nfs/dbraw/zinc/13/77/50/171137750.db2.gz VTZTVCWFJRDETH-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN NC(=O)c1ncc(N)cc1OC1CC1 95737316 171137762 /nfs/dbraw/zinc/13/77/62/171137762.db2.gz 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/nfs/dbraw/zinc/13/78/29/171137829.db2.gz IYYDZCNPIGSZGF-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1cc(OC2CC2)cnc1F 95736664 171137841 /nfs/dbraw/zinc/13/78/41/171137841.db2.gz FCWAQTLVSMDIGU-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1ncc(OC2CC2)cc1N 95736704 171137855 /nfs/dbraw/zinc/13/78/55/171137855.db2.gz PMSNYAJTCFNKQS-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN NC(=O)c1cccc(N)c1OC1CC1 95736905 171137935 /nfs/dbraw/zinc/13/79/35/171137935.db2.gz ASCSDZBPLFFHGP-UHFFFAOYSA-N 0 0 192.218 0.909 10 0 ACAERN NC(=O)c1cnc(N)cc1OC1CC1 95737383 171137959 /nfs/dbraw/zinc/13/79/59/171137959.db2.gz JTKUJBSGPLBETK-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN NC(=O)c1nc(N)ccc1OC1CC1 95737457 171137974 /nfs/dbraw/zinc/13/79/74/171137974.db2.gz FRRYIBKQCJKNEI-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN NC(=O)c1cc(F)c(OC2CC2)cn1 95737095 171137976 /nfs/dbraw/zinc/13/79/76/171137976.db2.gz RQAPOBHEWXFVJO-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1cc(N)c(OC2CC2)cn1 95737101 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95736977 171138018 /nfs/dbraw/zinc/13/80/18/171138018.db2.gz ZBKOUBZUEPPKBW-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1cnc(N)c(OC2CC2)c1 95737384 171138024 /nfs/dbraw/zinc/13/80/24/171138024.db2.gz CEJNOKVNGDXDNF-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN NC(=O)c1cc(OC2CC2)cc(F)n1 95737047 171138063 /nfs/dbraw/zinc/13/80/63/171138063.db2.gz WEPUGMNKUKXUSA-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1cccc(O)c1C=O 95724187 171138064 /nfs/dbraw/zinc/13/80/64/171138064.db2.gz ZNIBYLVDINSABX-UHFFFAOYSA-N 0 0 165.148 0.304 10 0 ACAERN NC(=O)c1ccc(OC2CC2)cc1N 95736684 171138117 /nfs/dbraw/zinc/13/81/17/171138117.db2.gz MFFCIAXZGAGDJU-UHFFFAOYSA-N 0 0 192.218 0.909 10 0 ACAERN NC(=O)c1ccc(OC2CC2)cn1 95724009 171138118 /nfs/dbraw/zinc/13/81/18/171138118.db2.gz DKMYVCQVFOIBMY-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN NC(=O)c1cc(N)ccc1OC1CC1 95737455 171138131 /nfs/dbraw/zinc/13/81/31/171138131.db2.gz FRAGKPCYQSSWCI-UHFFFAOYSA-N 0 0 192.218 0.909 10 0 ACAERN NC(=O)c1cc(O)ccc1F 95724402 171138132 /nfs/dbraw/zinc/13/81/32/171138132.db2.gz ZIFWWXHVEGTPRE-UHFFFAOYSA-N 0 0 155.128 0.630 10 0 ACAERN NC(=O)c1cc(OC2CC2)cnc1N 95736669 171138144 /nfs/dbraw/zinc/13/81/44/171138144.db2.gz WXEBVWGSTAWDIQ-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN NC(=O)c1cc(OC2CC2)ccn1 95726328 171138152 /nfs/dbraw/zinc/13/81/52/171138152.db2.gz HVPZWPKBEIFTHO-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN NC(=O)c1cccc(OC2CC2)c1N 95736928 171138159 /nfs/dbraw/zinc/13/81/59/171138159.db2.gz BRJGYEOBPVAVHS-UHFFFAOYSA-N 0 0 192.218 0.909 10 0 ACAERN NC(=O)c1nccc(OC2CC2)c1F 95737143 171138164 /nfs/dbraw/zinc/13/81/64/171138164.db2.gz MDQLBBQPYHBAEO-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN Cc1ccccc1C1=NC(N)=NC1=O 59215953 171138166 /nfs/dbraw/zinc/13/81/66/171138166.db2.gz SOOCHXZWXXVVTK-UHFFFAOYSA-N 0 0 187.202 0.639 10 0 ACAERN NC(=O)c1cc(OC2CC2)ccc1N 95736646 171138171 /nfs/dbraw/zinc/13/81/71/171138171.db2.gz YBMNKEXCPCKNSV-UHFFFAOYSA-N 0 0 192.218 0.909 10 0 ACAERN NC(=O)c1cc(OC2CC2)c(F)cn1 95737072 171138180 /nfs/dbraw/zinc/13/81/80/171138180.db2.gz IXWUIAFALLGNPW-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1cncc(F)c1OC1CC1 95737003 171138184 /nfs/dbraw/zinc/13/81/84/171138184.db2.gz BADCDKSCORXFKS-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1cc(N)ncc1OC1CC1 95737562 171138186 /nfs/dbraw/zinc/13/81/86/171138186.db2.gz ZXKUKJDLUNTXHO-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN NC(=O)c1nc(F)ccc1OC1CC1 95737049 171138198 /nfs/dbraw/zinc/13/81/98/171138198.db2.gz XFVOAHMKCCYTAK-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1cncc(OC2CC2)c1F 95737018 171138212 /nfs/dbraw/zinc/13/82/12/171138212.db2.gz OBHBKXAQGBMMRJ-UHFFFAOYSA-N 0 0 196.181 0.861 10 0 ACAERN NC(=O)c1ccc(OC2CC2)c(N)n1 95736862 171138218 /nfs/dbraw/zinc/13/82/18/171138218.db2.gz KSRBXHGBSRSCRI-UHFFFAOYSA-N 0 0 193.206 0.304 10 0 ACAERN O=C1O[C@H](O)c2cccnc21 95757487 171138400 /nfs/dbraw/zinc/13/84/00/171138400.db2.gz YMHPLWDNBVRANG-LURJTMIESA-N 0 0 151.121 0.243 10 0 ACAERN CCOC(=O)Cc1cc[nH]c(=O)c1N 95756101 171138422 /nfs/dbraw/zinc/13/84/22/171138422.db2.gz KNFZLWHXARONHN-UHFFFAOYSA-N 0 0 196.206 0.063 10 0 ACAERN O=C1N=CC=C2N=NC=C12 95742390 171138482 /nfs/dbraw/zinc/13/84/82/171138482.db2.gz ZJNKQHWMEGCHOV-UHFFFAOYSA-N 0 0 133.110 0.831 10 0 ACAERN FC(F)(F)c1nc2n(n1)CNCC2 95756114 171138494 /nfs/dbraw/zinc/13/84/94/171138494.db2.gz NVEFNQPWKQGDMM-UHFFFAOYSA-N 0 0 192.144 0.400 10 0 ACAERN O=C1O[C@@H](O)c2ccncc21 95757495 171138638 /nfs/dbraw/zinc/13/86/38/171138638.db2.gz UTMDFROLIVEGEC-ZCFIWIBFSA-N 0 0 151.121 0.243 10 0 ACAERN O=C1O[C@H](O)c2cnccc21 95757491 171138639 /nfs/dbraw/zinc/13/86/39/171138639.db2.gz YQMHKUFHTUIBAF-ZETCQYMHSA-N 0 0 151.121 0.243 10 0 ACAERN O=C1O[C@@H](O)c2cccnc21 95757488 171138649 /nfs/dbraw/zinc/13/86/49/171138649.db2.gz YMHPLWDNBVRANG-ZCFIWIBFSA-N 0 0 151.121 0.243 10 0 ACAERN O=C1O[C@@H](O)c2cnccc21 95757492 171138679 /nfs/dbraw/zinc/13/86/79/171138679.db2.gz YQMHKUFHTUIBAF-SSDOTTSWSA-N 0 0 151.121 0.243 10 0 ACAERN O=C1O[C@H](O)c2ccncc21 95757496 171138681 /nfs/dbraw/zinc/13/86/81/171138681.db2.gz UTMDFROLIVEGEC-LURJTMIESA-N 0 0 151.121 0.243 10 0 ACAERN CC(=O)Nc1cc(C(C)=O)[nH]c(=O)c1 95766421 171138860 /nfs/dbraw/zinc/13/88/60/171138860.db2.gz IFSANJMYGBPZPI-UHFFFAOYSA-N 0 0 194.190 0.536 10 0 ACAERN Nc1c(C=O)ccnc1C=O 95769117 171138903 /nfs/dbraw/zinc/13/89/03/171138903.db2.gz FGTHUDWYLBUTTO-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN O=Cc1cccc2c1CNC2=O 95763620 171138960 /nfs/dbraw/zinc/13/89/60/171138960.db2.gz KFUMMAYRPWCOFS-UHFFFAOYSA-N 0 0 161.160 0.743 10 0 ACAERN O=Cc1ccc(C2OCCO2)nc1 95762309 171139027 /nfs/dbraw/zinc/13/90/27/171139027.db2.gz CKBGNLYBDWVECH-UHFFFAOYSA-N 0 0 179.175 0.940 10 0 ACAERN CC=C=C[C@H]1CCC(=O)N1 59354607 171139040 /nfs/dbraw/zinc/13/90/40/171139040.db2.gz LFIKPTAZNNAVGR-VYKKUULVSA-N 0 0 137.182 0.996 10 0 ACAERN CC(=O)C[C@@H]1COCCC1=O 95774249 171139047 /nfs/dbraw/zinc/13/90/47/171139047.db2.gz FGKQWWPSXGYEGI-SSDOTTSWSA-N 0 0 156.181 0.571 10 0 ACAERN CC(=O)Nc1cc(F)cc(C=O)n1 95765559 171139053 /nfs/dbraw/zinc/13/90/53/171139053.db2.gz SWDJFRNVTVELSO-UHFFFAOYSA-N 0 0 182.154 0.992 10 0 ACAERN NC1(c2cccc(Cl)n2)COC1 95768124 171139073 /nfs/dbraw/zinc/13/90/73/171139073.db2.gz SQBVMCKDMFKTHY-UHFFFAOYSA-N 0 0 184.626 0.919 10 0 ACAERN CC(=O)c1ccc(C=O)c(N)n1 95773403 171139133 /nfs/dbraw/zinc/13/91/33/171139133.db2.gz OLEGFNRZZRWTNT-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN CC(=O)Nc1cc(C(C)=O)cc(=O)[nH]1 95766544 171139138 /nfs/dbraw/zinc/13/91/38/171139138.db2.gz UJZJEJIFVIBYLL-UHFFFAOYSA-N 0 0 194.190 0.536 10 0 ACAERN CC(=O)Nc1cc(C=O)cc(F)n1 95765684 171139142 /nfs/dbraw/zinc/13/91/42/171139142.db2.gz XXAJZYXETHTXSE-UHFFFAOYSA-N 0 0 182.154 0.992 10 0 ACAERN CC(=O)Nc1cc(=O)cc(C=O)[nH]1 95765536 171139152 /nfs/dbraw/zinc/13/91/52/171139152.db2.gz BZRMSSAMEPGMNX-UHFFFAOYSA-N 0 0 180.163 0.558 10 0 ACAERN Nc1c(C=O)c[nH+]cc1C(=O)[O-] 95768984 171139181 /nfs/dbraw/zinc/13/91/81/171139181.db2.gz IEOLTEZYGHIRIZ-UHFFFAOYSA-N 0 0 166.136 0.175 10 0 ACAERN O=Cc1cccc2c1CCNC2=O 95763483 171139186 /nfs/dbraw/zinc/13/91/86/171139186.db2.gz DFNFGLXEXFMRHX-UHFFFAOYSA-N 0 0 175.187 0.785 10 0 ACAERN CC=C=C[C@@H]1CCC(=O)N1 59354606 171139191 /nfs/dbraw/zinc/13/91/91/171139191.db2.gz LFIKPTAZNNAVGR-VZVJOWETSA-N 0 0 137.182 0.996 10 0 ACAERN CC(=O)c1ccc(C=O)nc1N 95773507 171139192 /nfs/dbraw/zinc/13/91/92/171139192.db2.gz SECZNXHENPBXBH-UHFFFAOYSA-N 0 0 164.164 0.679 10 0 ACAERN O=Cc1ccc(Cl)c(=O)[nH]1 95761893 171139194 /nfs/dbraw/zinc/13/91/94/171139194.db2.gz NPVSUCPECHJPPN-UHFFFAOYSA-N 0 0 157.556 0.841 10 0 ACAERN CC(=O)Nc1cc(C=O)[nH]c(=O)c1 95765666 171139197 /nfs/dbraw/zinc/13/91/97/171139197.db2.gz XBXIRQDNASQDGL-UHFFFAOYSA-N 0 0 180.163 0.146 10 0 ACAERN Nc1[nH]c(=O)ccc1Cl 95773589 171139200 /nfs/dbraw/zinc/13/92/00/171139200.db2.gz NJEHGQVFCOPCKB-UHFFFAOYSA-N 0 0 144.561 0.611 10 0 ACAERN Nc1ccc(N)c(Cl)n1 95773598 171139217 /nfs/dbraw/zinc/13/92/17/171139217.db2.gz GEKPNRWGBGHCBZ-UHFFFAOYSA-N 0 0 143.577 0.899 10 0 ACAERN CC(=O)Nc1cc(=O)cc(C(C)=O)[nH]1 95766286 171139231 /nfs/dbraw/zinc/13/92/31/171139231.db2.gz QGPLCZWYJUBJSM-UHFFFAOYSA-N 0 0 194.190 0.948 10 0 ACAERN CC(=O)Nc1cc(C=O)nc(C=O)c1 95765539 171139235 /nfs/dbraw/zinc/13/92/35/171139235.db2.gz RMCHHXRSAUFKTH-UHFFFAOYSA-N 0 0 192.174 0.665 10 0 ACAERN COc1ccc(O)c(C=O)n1 95762044 171139236 /nfs/dbraw/zinc/13/92/36/171139236.db2.gz KQJQCSXCWPZXPO-UHFFFAOYSA-N 0 0 153.137 0.608 10 0 ACAERN CC(=O)Nc1cc(F)nc(C=O)c1 95765422 171139238 /nfs/dbraw/zinc/13/92/38/171139238.db2.gz DHFCOGGLNVPUOZ-UHFFFAOYSA-N 0 0 182.154 0.992 10 0 ACAERN CC(=O)Nc1cc(C=O)cc(C=O)n1 95765668 171139241 /nfs/dbraw/zinc/13/92/41/171139241.db2.gz XFMZBMVDWDIPAI-UHFFFAOYSA-N 0 0 192.174 0.665 10 0 ACAERN Nc1ccc(Cl)c(=O)[nH]1 95773685 171139244 /nfs/dbraw/zinc/13/92/44/171139244.db2.gz RJLKJMUQRIPLTH-UHFFFAOYSA-N 0 0 144.561 0.611 10 0 ACAERN CC(=O)c1ccc(C=O)[nH]c1=O 95773833 171139251 /nfs/dbraw/zinc/13/92/51/171139251.db2.gz QUUNCAVKPAKPQU-UHFFFAOYSA-N 0 0 165.148 0.390 10 0 ACAERN CC(=O)Nc1cc(C=O)cc(=O)[nH]1 95765785 171139260 /nfs/dbraw/zinc/13/92/60/171139260.db2.gz ARSRVQXYHNEEGY-UHFFFAOYSA-N 0 0 180.163 0.558 10 0 ACAERN CC(=O)c1ccc(C=O)c(=O)[nH]1 95774015 171139290 /nfs/dbraw/zinc/13/92/90/171139290.db2.gz BKUNUKLSQJLCIB-UHFFFAOYSA-N 0 0 165.148 0.390 10 0 ACAERN Nc1c(C=O)cncc1C=O 95769185 171139332 /nfs/dbraw/zinc/13/93/32/171139332.db2.gz OUJTXJIDKXDATB-UHFFFAOYSA-N 0 0 150.137 0.289 10 0 ACAERN O=c1occ(F)o1 59583446 171139996 /nfs/dbraw/zinc/13/99/96/171139996.db2.gz ZQCQTPBVJCWETB-UHFFFAOYSA-N 0 0 104.036 0.372 10 0 ACAERN NC(=O)c1ccc2c(c1)CNC2=O 95830406 171140046 /nfs/dbraw/zinc/14/00/46/171140046.db2.gz WNOMNVMWZAPUOQ-UHFFFAOYSA-N 0 0 176.175 0.029 10 0 ACAERN C/C=C\C[C@@H](N)C(=O)OCC 95919500 171140238 /nfs/dbraw/zinc/14/02/38/171140238.db2.gz UBRFBUQRIYRJOL-YSCPKTQFSA-N 0 0 157.213 0.843 10 0 ACAERN Nc1[nH]ccc(=O)c1F 95922802 171140299 /nfs/dbraw/zinc/14/02/99/171140299.db2.gz JLPPEGMMBDXLJR-UHFFFAOYSA-N 0 0 128.106 0.096 10 0 ACAERN COC1=N[C@@H](C)C(OC)=NC1C 95924556 171140379 /nfs/dbraw/zinc/14/03/79/171140379.db2.gz CSHHYPBNPAWSLY-YFKPBYRVSA-N 0 0 170.212 0.858 10 0 ACAERN c1cnc2c3c(ccc2c1)=NCN=3 95922962 171140418 /nfs/dbraw/zinc/14/04/18/171140418.db2.gz FTBBHNYHIHZYLI-UHFFFAOYSA-N 0 0 169.187 0.445 10 0 ACAERN Oc1ccc(O)c2[nH]cnc12 95922829 171140511 /nfs/dbraw/zinc/14/05/11/171140511.db2.gz LCYKFWZACWTNDC-UHFFFAOYSA-N 0 0 150.137 0.974 10 0 ACAERN OC1(O)Oc2ccccc2O1 95930863 171140570 /nfs/dbraw/zinc/14/05/70/171140570.db2.gz IASSTQCHDICFMJ-UHFFFAOYSA-N 0 0 154.121 0.054 10 0 ACAERN BrC1=CNCC=N1 95922311 171140576 /nfs/dbraw/zinc/14/05/76/171140576.db2.gz JRHFLGVBKRCHNP-UHFFFAOYSA-N 0 0 161.002 0.854 10 0 ACAERN c1cnc2cc3c(cc2c1)=NCN=3 95922958 171140615 /nfs/dbraw/zinc/14/06/15/171140615.db2.gz KLIKLSQJEIMBRW-UHFFFAOYSA-N 0 0 169.187 0.445 10 0 ACAERN C/C=C\C[C@H](N)C(=O)OCC 95919501 171140617 /nfs/dbraw/zinc/14/06/17/171140617.db2.gz UBRFBUQRIYRJOL-GLCRXLCDSA-N 0 0 157.213 0.843 10 0 ACAERN NC(=O)c1[nH]nc2cc(F)cc(F)c12 95930573 171140661 /nfs/dbraw/zinc/14/06/61/171140661.db2.gz FEHHPSLDQRGUQG-UHFFFAOYSA-N 0 0 197.144 0.940 10 0 ACAERN O=c1[nH]cnc2ocnc12 95936241 171140714 /nfs/dbraw/zinc/14/07/14/171140714.db2.gz GBSKAFKWRCXGAR-UHFFFAOYSA-N 0 0 137.098 0.323 10 0 ACAERN NC1=C2C=CCN2NC=C1 95938922 171141057 /nfs/dbraw/zinc/14/10/57/171141057.db2.gz VSAILADASFLZBK-UHFFFAOYSA-N 0 0 135.170 0.060 10 0 ACAERN O=c1nc2cccnc2c[nH]1 95936256 171141251 /nfs/dbraw/zinc/14/12/51/171141251.db2.gz IAAQUOVTPAMQCR-UHFFFAOYSA-N 0 0 147.137 0.730 10 0 ACAERN NC1=CC=CSO1 96331702 171141305 /nfs/dbraw/zinc/14/13/05/171141305.db2.gz XLVFSHBWXCMGEN-UHFFFAOYSA-N 0 0 115.157 0.979 10 0 ACAERN OC[C@H]1CO[C@]2(CCCCCO2)O1 148003290 171141594 /nfs/dbraw/zinc/14/15/94/171141594.db2.gz JNSQTGQAYKGDBS-DTWKUNHWSA-N 0 0 188.223 0.639 10 0 ACAERN CO[C@@H]1OCCS1 148748528 171141676 /nfs/dbraw/zinc/14/16/76/171141676.db2.gz XWUIYAJPTPBAGY-SCSAIBSYSA-N 0 0 120.173 0.680 10 0 ACAERN OC[C@@H]1CO[C@@]2(CCCCCO2)O1 148003928 171141719 /nfs/dbraw/zinc/14/17/19/171141719.db2.gz JNSQTGQAYKGDBS-BDAKNGLRSA-N 0 0 188.223 0.639 10 0 ACAERN OC[C@@H]1CO[C@@]2(CCCCO2)O1 147999103 171141808 /nfs/dbraw/zinc/14/18/08/171141808.db2.gz LQRGUWVOTVMGKW-SFYZADRCSA-N 0 0 174.196 0.248 10 0 ACAERN OC[C@H]1CO[C@@]2(CCCCO2)O1 147998669 171142049 /nfs/dbraw/zinc/14/20/49/171142049.db2.gz LQRGUWVOTVMGKW-YUMQZZPRSA-N 0 0 174.196 0.248 10 0 ACAERN OC[C@@H]1CO[C@]2(CCCCCO2)O1 148003720 171142088 /nfs/dbraw/zinc/14/20/88/171142088.db2.gz JNSQTGQAYKGDBS-RKDXNWHRSA-N 0 0 188.223 0.639 10 0 ACAERN OC[C@H]1CO[C@]2(CCCCO2)O1 147998891 171142112 /nfs/dbraw/zinc/14/21/12/171142112.db2.gz LQRGUWVOTVMGKW-JGVFFNPUSA-N 0 0 174.196 0.248 10 0 ACAERN OC[C@H]1CO[C@@]2(CCCCCO2)O1 148003518 171142114 /nfs/dbraw/zinc/14/21/14/171142114.db2.gz JNSQTGQAYKGDBS-IUCAKERBSA-N 0 0 188.223 0.639 10 0 ACAERN NCC(F)(F)[C@H]1CCC(=O)C1 98095915 171142233 /nfs/dbraw/zinc/14/22/33/171142233.db2.gz PXPXKCMUPRZQNE-YFKPBYRVSA-N 0 0 163.167 0.950 10 0 ACAERN NCC(F)(F)[C@@H]1CCC(=O)C1 98095914 171142820 /nfs/dbraw/zinc/14/28/20/171142820.db2.gz PXPXKCMUPRZQNE-RXMQYKEDSA-N 0 0 163.167 0.950 10 0 ACAERN O=C1CC(=O)CC([C@@H]2CCOC2)C1 100033336 171143314 /nfs/dbraw/zinc/14/33/14/171143314.db2.gz HXYZIBUCVTTXOS-SSDOTTSWSA-N 0 0 182.219 0.961 10 0 ACAERN O=C1CC(=O)CC([C@H]2CCOC2)C1 100033337 171143350 /nfs/dbraw/zinc/14/33/50/171143350.db2.gz HXYZIBUCVTTXOS-ZETCQYMHSA-N 0 0 182.219 0.961 10 0 ACAERN O=c1[nH]cnc2c1CC=CN2 100078332 171143562 /nfs/dbraw/zinc/14/35/62/171143562.db2.gz BEMSPAXFDGKJLA-UHFFFAOYSA-N 0 0 149.153 0.252 10 0 ACAERN OCCCOc1ccnc(CO)c1 40884085 171143656 /nfs/dbraw/zinc/14/36/56/171143656.db2.gz UHJRGKBOVBVFGL-UHFFFAOYSA-N 0 0 183.207 0.335 10 0 ACAERN OCCCOc1ccc(CO)cn1 40884089 171143767 /nfs/dbraw/zinc/14/37/67/171143767.db2.gz XDGWPIFPSHDCFH-UHFFFAOYSA-N 0 0 183.207 0.335 10 0 ACAERN OCCCOc1cc(CO)ccn1 40884093 171143833 /nfs/dbraw/zinc/14/38/33/171143833.db2.gz KMJXNYUWLVCHLN-UHFFFAOYSA-N 0 0 183.207 0.335 10 0 ACAERN OCCCOc1ncccc1CO 40884079 171143835 /nfs/dbraw/zinc/14/38/35/171143835.db2.gz NFHPIBDNYUMQFA-UHFFFAOYSA-N 0 0 183.207 0.335 10 0 ACAERN CCOC(=N)CC(C)=O 100217913 171143954 /nfs/dbraw/zinc/14/39/54/171143954.db2.gz OYEHRRZGGGNTJH-UHFFFAOYSA-N 0 0 129.159 0.979 10 0 ACAERN O=c1[nH]cnc2c1NCC=N2 100190579 171143960 /nfs/dbraw/zinc/14/39/60/171143960.db2.gz YSCLCDWFRZXKSB-UHFFFAOYSA-N 0 0 150.141 0.310 10 0 ACAERN C/C=C\C[C@H](O)C(C)=O 100217746 171143989 /nfs/dbraw/zinc/14/39/89/171143989.db2.gz COGCULVSFKYVJK-AVALRIAPSA-N 0 0 128.171 0.903 10 0 ACAERN NC(=O)C1=CCC(=S)O1 100212164 171144067 /nfs/dbraw/zinc/14/40/67/171144067.db2.gz SBRFDPICFBZQOY-UHFFFAOYSA-N 0 0 143.167 0.667 10 0 ACAERN C/C=C\C[C@@H](O)C(C)=O 100217752 171144104 /nfs/dbraw/zinc/14/41/04/171144104.db2.gz COGCULVSFKYVJK-KFOINNEUSA-N 0 0 128.171 0.903 10 0 ACAERN [NH3+]/C(=C/c1ccncc1)C(=O)[O-] 100204395 171144186 /nfs/dbraw/zinc/14/41/86/171144186.db2.gz YAESIAACILOOCT-FNORWQNLSA-N 0 0 164.164 0.466 10 0 ACAERN NC(=O)c1ccc(N)s1 100211879 171144204 /nfs/dbraw/zinc/14/42/04/171144204.db2.gz KEMNOLKSAPBRKH-UHFFFAOYSA-N 0 0 142.183 0.429 10 0 ACAERN O=c1[nH]cnc2c[nH]cc12 100191602 171144217 /nfs/dbraw/zinc/14/42/17/171144217.db2.gz HJRAALJCHMQZQH-UHFFFAOYSA-N 0 0 135.126 0.615 10 0 ACAERN [O-][n+]1c[nH]c2ncccc21 100188785 171144228 /nfs/dbraw/zinc/14/42/28/171144228.db2.gz CPMOZPKVWDIKFN-UHFFFAOYSA-N 0 0 135.126 0.196 10 0 ACAERN CC/C=C/[C@@H](O)C(C)=O 100217785 171144268 /nfs/dbraw/zinc/14/42/68/171144268.db2.gz FHKIQZPHDMUUQU-SMMXGFFBSA-N 0 0 128.171 0.903 10 0 ACAERN CC1(C)OC(=N)C=C1N 100180574 171144341 /nfs/dbraw/zinc/14/43/41/171144341.db2.gz FFZVVPCOEDUJNK-UHFFFAOYSA-N 0 0 126.159 0.615 10 0 ACAERN [NH3+]/C(=C/c1cccnc1)C(=O)[O-] 100204399 171144365 /nfs/dbraw/zinc/14/43/65/171144365.db2.gz SLTNHPSOWOJORA-QPJJXVBHSA-N 0 0 164.164 0.466 10 0 ACAERN CC/C=C/[C@H](O)C(C)=O 100217782 171144376 /nfs/dbraw/zinc/14/43/76/171144376.db2.gz FHKIQZPHDMUUQU-KPJROHGDSA-N 0 0 128.171 0.903 10 0 ACAERN C/C=C\[C@@H](O)C(C)=O 100216656 171144385 /nfs/dbraw/zinc/14/43/85/171144385.db2.gz SNHRCGORDKLMQV-KGJQDRRLSA-N 0 0 114.144 0.512 10 0 ACAERN O=c1c2c(c1=O)Nc1cnccc1N2 100283954 171144691 /nfs/dbraw/zinc/14/46/91/171144691.db2.gz ZQVUZBKRMIEAHT-UHFFFAOYSA-N 0 0 187.158 0.478 10 0 ACAERN CCCCc1c(N)[nH]oc1=O 100279267 171144717 /nfs/dbraw/zinc/14/47/17/171144717.db2.gz OVRGSVQHDGZKNC-UHFFFAOYSA-N 0 0 156.185 0.893 10 0 ACAERN NC1=CC(=O)O[C@H]1OCC1CCCC1 100278286 171144727 /nfs/dbraw/zinc/14/47/27/171144727.db2.gz YDAJJXXWRCQAOI-SNVBAGLBSA-N 0 0 197.234 0.919 10 0 ACAERN O=C1N=CC=N1 100492523 171144850 /nfs/dbraw/zinc/14/48/50/171144850.db2.gz WZELXJBMMZFDDU-UHFFFAOYSA-N 0 0 82.062 0.262 10 0 ACAERN [O-][n+]1cc(F)cc2cc[nH]c21 100457418 171144973 /nfs/dbraw/zinc/14/49/73/171144973.db2.gz UMTLNECZCRDIAR-UHFFFAOYSA-N 0 0 152.128 0.940 10 0 ACAERN COCC(=O)N(C)c1cccc(N)c1 41022014 171145061 /nfs/dbraw/zinc/14/50/61/171145061.db2.gz ZRAUWSYMRUKGGT-UHFFFAOYSA-N 0 0 194.234 0.878 10 0 ACAERN OC1(c2c[nH]cn2)CC1 148962916 344060980 /nfs/dbraw/zinc/06/09/80/344060980.db2.gz IOMSBCZUPFBSKE-UHFFFAOYSA-N 0 0 124.143 0.391 10 0 ACAERN [O-][n+]1ccc(Cl)c2nc[nH]c21 100722090 171145470 /nfs/dbraw/zinc/14/54/70/171145470.db2.gz SJLMARAELAUWQB-UHFFFAOYSA-N 0 0 169.571 0.850 10 0 ACAERN Nc1nccc2nc[nH]c12 100785390 171145496 /nfs/dbraw/zinc/14/54/96/171145496.db2.gz QIBLFAMJLVFXAT-UHFFFAOYSA-N 0 0 134.142 0.492 10 0 ACAERN O=c1c(O)c(NC2CCCC2)c1=O 101403935 171145846 /nfs/dbraw/zinc/14/58/46/171145846.db2.gz VKMQOYFZOHYXAW-UHFFFAOYSA-N 0 0 181.191 0.343 10 0 ACAERN CC(C)CC(=O)N(C)CC(N)=S 41204308 171145971 /nfs/dbraw/zinc/14/59/71/171145971.db2.gz HCCNOUVTOKITSZ-UHFFFAOYSA-N 0 0 188.296 0.777 10 0 ACAERN NC(=O)n1ccc2cccnc21 103236226 171146225 /nfs/dbraw/zinc/14/62/25/171146225.db2.gz PWEBVYIWBLUXHJ-UHFFFAOYSA-N 0 0 161.164 0.963 10 0 ACAERN NC(=O)c1ccc(NCCCO)cc1 41570646 171146258 /nfs/dbraw/zinc/14/62/58/171146258.db2.gz FBVWTQICBDWETG-UHFFFAOYSA-N 0 0 194.234 0.580 10 0 ACAERN COCC(=O)N(C)c1ccncc1N 42140423 171146394 /nfs/dbraw/zinc/14/63/94/171146394.db2.gz QAGALPHMWBNXNJ-UHFFFAOYSA-N 0 0 195.222 0.273 10 0 ACAERN NC(=S)CCNC(=O)c1ccco1 41209373 171146579 /nfs/dbraw/zinc/14/65/79/171146579.db2.gz JHSIGDXXVJDYJL-UHFFFAOYSA-N 0 0 198.247 0.686 10 0 ACAERN O=c1[n-]c(C[NH2+]CC2CC2)n[nH]1 42040175 171146811 /nfs/dbraw/zinc/14/68/11/171146811.db2.gz WHQBAIJRXYGSLB-UHFFFAOYSA-N 0 0 168.200 0.010 10 0 ACAERN O=c1[nH]c(=O)n([C@@H]2C=CCC2)cc1F 104512167 171147924 /nfs/dbraw/zinc/14/79/24/171147924.db2.gz MQBSXWDGYDLVPT-ZCFIWIBFSA-N 0 0 196.181 0.567 10 0 ACAERN C=CC(=O)N(C)CCC(=O)OC 42551065 171147973 /nfs/dbraw/zinc/14/79/73/171147973.db2.gz ZLKRMZPQEBIKPO-UHFFFAOYSA-N 0 0 171.196 0.194 10 0 ACAERN O=c1[nH]c(=O)n([C@H]2C=CCC2)cc1F 104512162 171148080 /nfs/dbraw/zinc/14/80/80/171148080.db2.gz MQBSXWDGYDLVPT-LURJTMIESA-N 0 0 196.181 0.567 10 0 ACAERN NC(=S)/C=C/N1CCOCC1 104677783 171148247 /nfs/dbraw/zinc/14/82/47/171148247.db2.gz LRGZRFCMWXXTKF-OWOJBTEDSA-N 0 0 172.253 0.118 10 0 ACAERN CN1C(=O)C=C(N)C1(C)C 104641134 171148266 /nfs/dbraw/zinc/14/82/66/171148266.db2.gz UZLBRIQTFZQBMQ-UHFFFAOYSA-N 0 0 140.186 0.080 10 0 ACAERN Cc1ccccc1[C@@H]1O[C@H]1C(N)=O 104464357 171148323 /nfs/dbraw/zinc/14/83/23/171148323.db2.gz VOVFJVXRQISFMW-DTWKUNHWSA-N 0 0 177.203 0.920 10 0 ACAERN CCO/C=C1/CCOC1=O 104846333 171148477 /nfs/dbraw/zinc/14/84/77/171148477.db2.gz LNVIJKWKZRZLKL-WAYWQWQTSA-N 0 0 142.154 0.854 10 0 ACAERN O=c1cc(-c2cc[nH]c2)[nH]c(=O)[nH]1 105389902 171148666 /nfs/dbraw/zinc/14/86/66/171148666.db2.gz AELOSXFQKGORMQ-UHFFFAOYSA-N 0 0 177.163 0.883 10 0 ACAERN NC(=O)C1=CCC(=S)NC1=O 105587983 171148675 /nfs/dbraw/zinc/14/86/75/171148675.db2.gz DYELMVKKGJPRCQ-UHFFFAOYSA-N 0 0 170.193 0.175 10 0 ACAERN CC(=O)C[C@@]1(C(C)=O)CCOC1=O 104845407 171148679 /nfs/dbraw/zinc/14/86/79/171148679.db2.gz OWHVVWJCLZIZBS-SECBINFHSA-N 0 0 184.191 0.488 10 0 ACAERN O=c1[nH]ncn1-c1ccc(F)cc1F 104848431 171148703 /nfs/dbraw/zinc/14/87/03/171148703.db2.gz IGHMHZJJAIEXOQ-UHFFFAOYSA-N 0 0 197.144 0.839 10 0 ACAERN CCN1C(=O)C[C@@H]1C 104842914 171148713 /nfs/dbraw/zinc/14/87/13/171148713.db2.gz YWAXOYDBFMNRJL-YFKPBYRVSA-N 0 0 113.160 0.627 10 0 ACAERN CCN1C(=O)C[C@H]1C 104842913 171148737 /nfs/dbraw/zinc/14/87/37/171148737.db2.gz YWAXOYDBFMNRJL-RXMQYKEDSA-N 0 0 113.160 0.627 10 0 ACAERN CC(=O)C(C(C)=O)[C@@H]1CCCO1 104845154 171148857 /nfs/dbraw/zinc/14/88/57/171148857.db2.gz MHSHTDADWDOHAQ-QMMMGPOBSA-N 0 0 170.208 0.960 10 0 ACAERN CC(=O)C(C(C)=O)[C@H]1CCCO1 104845158 171148877 /nfs/dbraw/zinc/14/88/77/171148877.db2.gz MHSHTDADWDOHAQ-MRVPVSSYSA-N 0 0 170.208 0.960 10 0 ACAERN O=c1nc2c(c3n1CCCN3)CCN2 105695740 171149254 /nfs/dbraw/zinc/14/92/54/171149254.db2.gz SQJOFFNCUGUDHU-UHFFFAOYSA-N 0 0 192.222 0.027 10 0 ACAERN O=c1[n-]oc(O)c1[C@@H]1CCCC[NH2+]1 105703798 171149365 /nfs/dbraw/zinc/14/93/65/171149365.db2.gz COHDHFOAMUGZFF-YFKPBYRVSA-N 0 0 184.195 0.900 10 0 ACAERN O=c1[n-]oc(O)c1[C@H]1CCCC[NH2+]1 105703801 171149403 /nfs/dbraw/zinc/14/94/03/171149403.db2.gz COHDHFOAMUGZFF-RXMQYKEDSA-N 0 0 184.195 0.900 10 0 ACAERN O=c1c2ccccc2[nH]n1CCCO 107084799 171150147 /nfs/dbraw/zinc/15/01/47/171150147.db2.gz HEFDTDAUQOACPX-UHFFFAOYSA-N 0 0 192.218 0.712 10 0 ACAERN CC1(C)O[C@@H]2[C@@H](F)[C@@H](CO)O[C@@H]2O1 108475066 171150485 /nfs/dbraw/zinc/15/04/85/171150485.db2.gz CBUOAPQBVNPHQS-XZBKPIIZSA-N 0 0 192.186 0.193 10 0 ACAERN ClC1=CC=C2NC=CN2N1 107779867 171150723 /nfs/dbraw/zinc/15/07/23/171150723.db2.gz RQWREWBHWXNFQX-UHFFFAOYSA-N 0 0 155.588 0.803 10 0 ACAERN CCN1C(=O)CN(C(C)C)C1=O 37475230 171150809 /nfs/dbraw/zinc/15/08/09/171150809.db2.gz IRHVRWAXXSDFMA-UHFFFAOYSA-N 0 0 170.212 0.679 10 0 ACAERN NC(=S)COc1cccc(CO)c1 43475754 171151286 /nfs/dbraw/zinc/15/12/86/171151286.db2.gz DXYSZGGVTGTLJH-UHFFFAOYSA-N 0 0 197.259 0.844 10 0 ACAERN Cc1ccnc(N(CCO)CCO)c1 43561848 171151312 /nfs/dbraw/zinc/15/13/12/171151312.db2.gz UHWUDHMAQRHGCU-UHFFFAOYSA-N 0 0 196.250 0.181 10 0 ACAERN OCCCOc1nccnc1Cl 43536703 171151318 /nfs/dbraw/zinc/15/13/18/171151318.db2.gz QEWLLRYRVQRLMV-UHFFFAOYSA-N 0 0 188.614 0.891 10 0 ACAERN CC(C)OC(=O)CN1CCOC1=O 43446970 171151488 /nfs/dbraw/zinc/15/14/88/171151488.db2.gz IXEHXHOJRNKWPN-UHFFFAOYSA-N 0 0 187.195 0.390 10 0 ACAERN CN(C)C(=O)CCCn1cc(N)cn1 43453299 171151569 /nfs/dbraw/zinc/15/15/69/171151569.db2.gz ARZDWBZIJUBXQH-UHFFFAOYSA-N 0 0 196.254 0.334 10 0 ACAERN CC(C)OC(=O)CNC(C)(C)CO 43446294 171151605 /nfs/dbraw/zinc/15/16/05/171151605.db2.gz IBOWYPPZJGYAGI-UHFFFAOYSA-N 0 0 189.255 0.299 10 0 ACAERN CCOC(=O)C[C@@H](C)n1cncn1 43621785 171151672 /nfs/dbraw/zinc/15/16/72/171151672.db2.gz OAMAUCLIILYKCY-SSDOTTSWSA-N 0 0 183.211 0.792 10 0 ACAERN CC(C)OC(=O)Cn1ccc(N)n1 43446575 171151731 /nfs/dbraw/zinc/15/17/31/171151731.db2.gz OVVIDLLHAQOCMH-UHFFFAOYSA-N 0 0 183.211 0.417 10 0 ACAERN CC(=O)CCCCN1C(=O)CCC1=O 44242693 171152199 /nfs/dbraw/zinc/15/21/99/171152199.db2.gz MLASDARQUQNEIB-UHFFFAOYSA-N 0 0 197.234 0.895 10 0 ACAERN CC(C)OC(=O)N(CCO)C1CC1 44240411 171152358 /nfs/dbraw/zinc/15/23/58/171152358.db2.gz QNFMABNYWCBXCG-UHFFFAOYSA-N 0 0 187.239 0.988 10 0 ACAERN CC(C)OC(=O)N(C)CCO 44240432 171152372 /nfs/dbraw/zinc/15/23/72/171152372.db2.gz CQFUVWVPQNUERW-UHFFFAOYSA-N 0 0 161.201 0.456 10 0 ACAERN NC(=S)NCCCCn1ccnc1 45108086 171152536 /nfs/dbraw/zinc/15/25/36/171152536.db2.gz CYFOQJPPZRNEKL-UHFFFAOYSA-N 0 0 198.295 0.497 10 0 ACAERN O=c1c(O)c(Nc2ccccc2)c1=O 110141231 171152613 /nfs/dbraw/zinc/15/26/13/171152613.db2.gz CTBDSFNVABPLBN-UHFFFAOYSA-N 0 0 189.170 0.732 10 0 ACAERN CC[C@@H](C)C(=O)N(C)CC(N)=S 45059994 171152686 /nfs/dbraw/zinc/15/26/86/171152686.db2.gz MQORAXWNDSPIMO-ZCFIWIBFSA-N 0 0 188.296 0.777 10 0 ACAERN CC(C)OC(=O)N(C)CC(N)=S 45062391 171152732 /nfs/dbraw/zinc/15/27/32/171152732.db2.gz MQLMHOYVTJDZFN-UHFFFAOYSA-N 0 0 190.268 0.749 10 0 ACAERN CC(C)C(=O)N(C)[C@H](C)C(N)=S 45146105 171152780 /nfs/dbraw/zinc/15/27/80/171152780.db2.gz ITVCWFNFQJIRIU-ZCFIWIBFSA-N 0 0 188.296 0.775 10 0 ACAERN CC(C)C(=O)N(C)[C@@H](C)C(N)=S 45146103 171153012 /nfs/dbraw/zinc/15/30/12/171153012.db2.gz ITVCWFNFQJIRIU-LURJTMIESA-N 0 0 188.296 0.775 10 0 ACAERN COC(=N)CC(=O)OC 111888839 171153239 /nfs/dbraw/zinc/15/32/39/171153239.db2.gz QUEDGLRNTBOMIT-UHFFFAOYSA-N 0 0 131.131 0.173 10 0 ACAERN Cc1ccccc1OC[C@@H]([NH3+])C(=O)[O-] 45516867 171153267 /nfs/dbraw/zinc/15/32/67/171153267.db2.gz RFAZJIDYGIFGHO-MRVPVSSYSA-N 0 0 195.218 0.786 10 0 ACAERN NCC(=O)OC[C@H]1CCCCO1 48632842 171153491 /nfs/dbraw/zinc/15/34/91/171153491.db2.gz UOSVFYYOEIYZGG-SSDOTTSWSA-N 0 0 173.212 0.057 10 0 ACAERN OCCSCCCn1ccnc1 49328842 171153748 /nfs/dbraw/zinc/15/37/48/171153748.db2.gz SEFRDNFZKZBDPH-UHFFFAOYSA-N 0 0 186.280 0.999 10 0 ACAERN NCC(=O)OC[C@@H]1CCCCO1 48632841 171153760 /nfs/dbraw/zinc/15/37/60/171153760.db2.gz UOSVFYYOEIYZGG-ZETCQYMHSA-N 0 0 173.212 0.057 10 0 ACAERN OCCCOc1cc(Cl)ncn1 48631014 171153771 /nfs/dbraw/zinc/15/37/71/171153771.db2.gz WXCWVVHABBZEFP-UHFFFAOYSA-N 0 0 188.614 0.891 10 0 ACAERN Cc1ccccc1OC[C@H]([NH3+])C(=O)[O-] 45516865 171153798 /nfs/dbraw/zinc/15/37/98/171153798.db2.gz RFAZJIDYGIFGHO-QMMMGPOBSA-N 0 0 195.218 0.786 10 0 ACAERN NC(=S)CC(=O)N1C[C@H]2CC[C@@H]1C2 49716838 171153950 /nfs/dbraw/zinc/15/39/50/171153950.db2.gz ORIMAWWKIMVPDT-NKWVEPMBSA-N 0 0 198.291 0.674 10 0 ACAERN Nc1c(C=O)cnc2ccnn12 113360097 171153977 /nfs/dbraw/zinc/15/39/77/171153977.db2.gz QDAVWHGZAQWBJY-UHFFFAOYSA-N 0 0 162.152 0.124 10 0 ACAERN NC(=S)N1C[C@@H]2CC[C@H]1C2 49716658 171154071 /nfs/dbraw/zinc/15/40/71/171154071.db2.gz BCTDRPRKXLWQSR-RITPCOANSA-N 0 0 156.254 0.714 10 0 ACAERN NC(=S)CCCCn1cncn1 49582865 171154142 /nfs/dbraw/zinc/15/41/42/171154142.db2.gz WQJCWPDSDXKEBB-UHFFFAOYSA-N 0 0 184.268 0.735 10 0 ACAERN NC(=S)CC(=O)N1C[C@@H]2CC[C@H]1C2 49716837 171154294 /nfs/dbraw/zinc/15/42/94/171154294.db2.gz ORIMAWWKIMVPDT-RQJHMYQMSA-N 0 0 198.291 0.674 10 0 ACAERN NC(=S)N1C[C@H]2CC[C@@H]1C2 49716659 171154302 /nfs/dbraw/zinc/15/43/02/171154302.db2.gz BCTDRPRKXLWQSR-NTSWFWBYSA-N 0 0 156.254 0.714 10 0 ACAERN 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/nfs/dbraw/zinc/17/14/50/171171450.db2.gz SVDUDLLDQLKCQI-CRCLSJGQSA-N 0 0 166.180 0.729 10 0 ACAERN Cn1cc(O)c2cc(N)ccc21 82404847 171171485 /nfs/dbraw/zinc/17/14/85/171171485.db2.gz NXHNMRKFMTZITO-UHFFFAOYSA-N 0 0 162.192 0.901 10 0 ACAERN O=c1nc2c(c[nH]1)CCCCN2 82403555 171171511 /nfs/dbraw/zinc/17/15/11/171171511.db2.gz SVIYOLSDLGVTDJ-UHFFFAOYSA-N 0 0 165.196 0.518 10 0 ACAERN Nc1c(C(=O)[O-])[nH+]c2n1CCC2 82402665 171171513 /nfs/dbraw/zinc/17/15/13/171171513.db2.gz AJADKXXKTYXWKP-UHFFFAOYSA-N 0 0 167.168 0.110 10 0 ACAERN O=C([O-])[C@@H]1[C@H]2CCC[NH2+]C[C@H]21 82406745 171171567 /nfs/dbraw/zinc/17/15/67/171171567.db2.gz WSTJFYVBHQPJJN-RRKCRQDMSA-N 0 0 155.197 0.317 10 0 ACAERN O=C([O-])[C@H]1[C@H]2C[NH2+]CCC[C@H]21 82406742 171171570 /nfs/dbraw/zinc/17/15/70/171171570.db2.gz WSTJFYVBHQPJJN-DSYKOEDSSA-N 0 0 155.197 0.317 10 0 ACAERN Cn1cc(O)c2cccc(N)c21 82404855 171171581 /nfs/dbraw/zinc/17/15/81/171171581.db2.gz SFZBQWAQAQUDON-UHFFFAOYSA-N 0 0 162.192 0.901 10 0 ACAERN CN1CCc2[nH]cc(C=O)c2C1 82404290 171171623 /nfs/dbraw/zinc/17/16/23/171171623.db2.gz LFOJIKBIHZMARE-UHFFFAOYSA-N 0 0 164.208 0.815 10 0 ACAERN O=C([O-])[C@@H]1[C@H]2CCC[NH2+]C[C@@H]21 82406743 171171650 /nfs/dbraw/zinc/17/16/50/171171650.db2.gz WSTJFYVBHQPJJN-LYFYHCNISA-N 0 0 155.197 0.317 10 0 ACAERN O=C([O-])[C@@H]1[C@@H]2CCC[NH2+]C[C@H]21 82406744 171171686 /nfs/dbraw/zinc/17/16/86/171171686.db2.gz WSTJFYVBHQPJJN-FSDSQADBSA-N 0 0 155.197 0.317 10 0 ACAERN CN1CCc2c(C=O)c[nH]c2C1 82404319 171171694 /nfs/dbraw/zinc/17/16/94/171171694.db2.gz XWJXKAMCAMEUEK-UHFFFAOYSA-N 0 0 164.208 0.815 10 0 ACAERN O=C([O-])c1ccc2n1CC[NH2+]C2 82403141 171171704 /nfs/dbraw/zinc/17/17/04/171171704.db2.gz YRALJEFFZXHYKO-UHFFFAOYSA-N 0 0 166.180 0.290 10 0 ACAERN O=C([O-])c1occ2c1C[NH2+]C2 82407520 171171725 /nfs/dbraw/zinc/17/17/25/171171725.db2.gz FKYMNMGXDXIFFK-UHFFFAOYSA-N 0 0 153.137 0.581 10 0 ACAERN CC(=O)Nc1ccc[n+]([O-])c1Cl 196725892 171171729 /nfs/dbraw/zinc/17/17/29/171171729.db2.gz DTDUDNGSQANYPJ-UHFFFAOYSA-N 0 0 186.598 0.932 10 0 ACAERN Nc1ccc2c(C=O)c[nH]c2n1 82405185 171171770 /nfs/dbraw/zinc/17/17/70/171171770.db2.gz CANYWEQDXPEAJT-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1c(C=O)[nH]c2cccnc12 82405131 171171797 /nfs/dbraw/zinc/17/17/97/171171797.db2.gz WGBDWUDIKFPDKH-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN CN1CCc2cc(C=O)[nH]c2C1 82404318 171171845 /nfs/dbraw/zinc/17/18/45/171171845.db2.gz FDEBYSWJBVZNAW-UHFFFAOYSA-N 0 0 164.208 0.815 10 0 ACAERN O=c1nc2c(c[nH]1)CCCN2 82408202 171172004 /nfs/dbraw/zinc/17/20/04/171172004.db2.gz LOIHHKYQNOEYMJ-UHFFFAOYSA-N 0 0 151.169 0.128 10 0 ACAERN OCCC[C@H](O)c1cc[nH]c1 82522527 171172061 /nfs/dbraw/zinc/17/20/61/171172061.db2.gz LFUKNSREQBQNHQ-QMMMGPOBSA-N 0 0 155.197 0.821 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]C[C@H]2C[C@H]21 82410066 171172138 /nfs/dbraw/zinc/17/21/38/171172138.db2.gz YBZIFPFUZYTGJL-PBXRRBTRSA-N 0 0 141.170 0.069 10 0 ACAERN O=C([O-])[C@H]1[C@H]2CCC[NH2+][C@@H]12 82410089 171172170 /nfs/dbraw/zinc/17/21/70/171172170.db2.gz XIEVFCYTZBEVDC-NGJCXOISSA-N 0 0 141.170 0.069 10 0 ACAERN O=C([O-])[C@@H]1[C@H]2CCC[NH2+][C@H]21 82410090 171172177 /nfs/dbraw/zinc/17/21/77/171172177.db2.gz XIEVFCYTZBEVDC-HSUXUTPPSA-N 0 0 141.170 0.069 10 0 ACAERN O=C([O-])c1[nH]cc2c1C[NH2+]C2 82407824 171172204 /nfs/dbraw/zinc/17/22/04/171172204.db2.gz NZUBIIXMGDHGOI-UHFFFAOYSA-N 0 0 152.153 0.316 10 0 ACAERN CN(C)C(=O)CC(=O)N(C)C1CCC1 334307031 171172228 /nfs/dbraw/zinc/17/22/28/171172228.db2.gz HNMOFKCHROPRSI-UHFFFAOYSA-N 0 0 198.266 0.476 10 0 ACAERN CN1CCCC12OCCO2 196286200 171172232 /nfs/dbraw/zinc/17/22/32/171172232.db2.gz CKKQNFVOGCPHFR-UHFFFAOYSA-N 0 0 143.186 0.413 10 0 ACAERN O=C1C=Cc2ccnn21 82411672 171172283 /nfs/dbraw/zinc/17/22/83/171172283.db2.gz PBOBBKBQQFLGDJ-UHFFFAOYSA-N 0 0 120.111 0.550 10 0 ACAERN OCCC[C@@H](O)c1cc[nH]c1 82522526 171172295 /nfs/dbraw/zinc/17/22/95/171172295.db2.gz LFUKNSREQBQNHQ-MRVPVSSYSA-N 0 0 155.197 0.821 10 0 ACAERN Cn1ccc([C@H](C(=O)[O-])[NH+](C)C)c1 82529725 171172306 /nfs/dbraw/zinc/17/23/06/171172306.db2.gz LNFZFWBOADIPKY-MRVPVSSYSA-N 0 0 182.223 0.712 10 0 ACAERN Nc1n[nH]c2c1SCC2 82409977 171172308 /nfs/dbraw/zinc/17/23/08/171172308.db2.gz YRKPZWYZYNSXAL-UHFFFAOYSA-N 0 0 141.199 0.640 10 0 ACAERN c1cnc([C@H]2CCC[NH2+]2)nn1 82522384 171172322 /nfs/dbraw/zinc/17/23/22/171172322.db2.gz QOKRUCSOMKGVKX-ZCFIWIBFSA-N 0 0 150.185 0.296 10 0 ACAERN c1cnc([C@@H]2CCC[NH2+]2)nn1 82522383 171172392 /nfs/dbraw/zinc/17/23/92/171172392.db2.gz QOKRUCSOMKGVKX-LURJTMIESA-N 0 0 150.185 0.296 10 0 ACAERN NC1(c2ncco2)CC1 82411573 171172517 /nfs/dbraw/zinc/17/25/17/171172517.db2.gz UPUMXKHEPPOODB-UHFFFAOYSA-N 0 0 124.143 0.622 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]C[C@@H]2C[C@H]12 82410067 171172581 /nfs/dbraw/zinc/17/25/81/171172581.db2.gz YBZIFPFUZYTGJL-ZLUOBGJFSA-N 0 0 141.170 0.069 10 0 ACAERN O=c1ncc2c([nH]1)CCCN2 82408204 171172615 /nfs/dbraw/zinc/17/26/15/171172615.db2.gz BGUVAVJFIJPMIM-UHFFFAOYSA-N 0 0 151.169 0.128 10 0 ACAERN [NH3+]Cc1[nH]ccc1CC(=O)[O-] 199916222 171172814 /nfs/dbraw/zinc/17/28/14/171172814.db2.gz VRKOQICTXVXXDC-UHFFFAOYSA-N 0 0 154.169 0.101 10 0 ACAERN O=c1[nH]c(=O)n(-c2ccco2)cc1F 198901202 171172885 /nfs/dbraw/zinc/17/28/85/171172885.db2.gz DTCIOLAXGZARJY-UHFFFAOYSA-N 0 0 196.137 0.258 10 0 ACAERN CO[C@@H]1[C@H](O)OCC1(C)C 201386588 171172937 /nfs/dbraw/zinc/17/29/37/171172937.db2.gz VFYJKVIPQITLRZ-PHDIDXHHSA-N 0 0 146.186 0.376 10 0 ACAERN NC(=O)c1ccn2nccc2c1 200767598 171173008 /nfs/dbraw/zinc/17/30/08/171173008.db2.gz XCDRZFXDJGFXBD-UHFFFAOYSA-N 0 0 161.164 0.433 10 0 ACAERN CC(=O)Nc1c(O)cc(C)oc1=O 199694727 171173119 /nfs/dbraw/zinc/17/31/19/171173119.db2.gz PNIVCUCEDOPESD-UHFFFAOYSA-N 0 0 183.163 0.612 10 0 ACAERN NC(=O)c1ccc2oc(=O)[nH]c2c1 82587870 171173145 /nfs/dbraw/zinc/17/31/45/171173145.db2.gz FMMCPDADLWFNEU-UHFFFAOYSA-N 0 0 178.147 0.220 10 0 ACAERN Nc1ccc(F)c(-n2cncn2)c1 82655571 171173600 /nfs/dbraw/zinc/17/36/00/171173600.db2.gz WXVZIMMWDODVNG-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1ccc(F)c(-n2ccnn2)c1 82655575 171173651 /nfs/dbraw/zinc/17/36/51/171173651.db2.gz OUYCMJFRAFDGLC-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN CC(=O)OC1=CCC(=O)CO1 201979451 171174233 /nfs/dbraw/zinc/17/42/33/171174233.db2.gz YNVQZHXREPOLCE-UHFFFAOYSA-N 0 0 156.137 0.380 10 0 ACAERN NC(=O)c1nc2cc(F)ccn2c1N 82694831 171174736 /nfs/dbraw/zinc/17/47/36/171174736.db2.gz AMJBLXODXJTMQA-UHFFFAOYSA-N 0 0 194.169 0.155 10 0 ACAERN COC(=O)[C@H]1CCn2ncnc2C1 82751243 171174750 /nfs/dbraw/zinc/17/47/50/171174750.db2.gz WCUQHMXBVSBERD-LURJTMIESA-N 0 0 181.195 0.014 10 0 ACAERN O=C1O[C@@H](NCCO)c2ccccc21 82689681 171174756 /nfs/dbraw/zinc/17/47/56/171174756.db2.gz HFPRKQSCTBDQJB-SECBINFHSA-N 0 0 193.202 0.438 10 0 ACAERN COC(=O)[C@@H]1CCn2nc(C)nc2C1 82751245 171174767 /nfs/dbraw/zinc/17/47/67/171174767.db2.gz KOQKMRGKQJNAGN-SSDOTTSWSA-N 0 0 195.222 0.322 10 0 ACAERN CN(C)c1nccc(C[NH2+]C2CC2)n1 54792022 171174771 /nfs/dbraw/zinc/17/47/71/171174771.db2.gz RMXXHLIEJHWQNP-UHFFFAOYSA-N 0 0 192.266 0.795 10 0 ACAERN COC(=O)[C@@H]1CCCn2nc(C)nc21 82751171 171174850 /nfs/dbraw/zinc/17/48/50/171174850.db2.gz VAXJFBVTGUSABF-SSDOTTSWSA-N 0 0 195.222 0.637 10 0 ACAERN O=C1N=NC(c2cncnc2)O1 38538382 171174923 /nfs/dbraw/zinc/17/49/23/171174923.db2.gz YNTJLXURVAFVGH-UHFFFAOYSA-N 0 0 164.124 0.232 10 0 ACAERN COC(=O)[C@H]1CCn2nc(C)nc2C1 82751244 171175005 /nfs/dbraw/zinc/17/50/05/171175005.db2.gz KOQKMRGKQJNAGN-ZETCQYMHSA-N 0 0 195.222 0.322 10 0 ACAERN COC(=O)[C@H]1CCCn2ncnc21 82751169 171175080 /nfs/dbraw/zinc/17/50/80/171175080.db2.gz WZFCUHZVRSKHLX-LURJTMIESA-N 0 0 181.195 0.329 10 0 ACAERN COC(=O)[C@@H]1CCCn2ncnc21 82751168 171175084 /nfs/dbraw/zinc/17/50/84/171175084.db2.gz WZFCUHZVRSKHLX-ZCFIWIBFSA-N 0 0 181.195 0.329 10 0 ACAERN COC(=O)[C@H]1CCCn2nc(C)nc21 82751170 171175192 /nfs/dbraw/zinc/17/51/92/171175192.db2.gz VAXJFBVTGUSABF-ZETCQYMHSA-N 0 0 195.222 0.637 10 0 ACAERN O=C1O[C@H](NCCO)c2ccccc21 82689682 171175210 /nfs/dbraw/zinc/17/52/10/171175210.db2.gz HFPRKQSCTBDQJB-VIFPVBQESA-N 0 0 193.202 0.438 10 0 ACAERN CN(C)[C@@H](C(N)=O)c1cccnc1 49805542 171175709 /nfs/dbraw/zinc/17/57/09/171175709.db2.gz KXDOKXSSIKDKLB-MRVPVSSYSA-N 0 0 179.223 0.170 10 0 ACAERN Cc1ccnc(C(=O)CN)c1 82840369 171175720 /nfs/dbraw/zinc/17/57/20/171175720.db2.gz UUKUVHGXXVEUNV-UHFFFAOYSA-N 0 0 150.181 0.531 10 0 ACAERN Nc1ccc2[nH]c3nncn3c2c1 82823290 171175966 /nfs/dbraw/zinc/17/59/66/171175966.db2.gz YXDUBRRORBTIFH-UHFFFAOYSA-N 0 0 173.179 0.793 10 0 ACAERN O=C([O-])c1nc2c(o1)C[NH2+]CC2 82853348 171176390 /nfs/dbraw/zinc/17/63/90/171176390.db2.gz YCBNNGIJIAPKFZ-UHFFFAOYSA-N 0 0 168.152 0.019 10 0 ACAERN CN(C)[C@@H](C(N)=O)c1ccccc1F 49811603 171176424 /nfs/dbraw/zinc/17/64/24/171176424.db2.gz QHXPUUFVWYIAPW-SECBINFHSA-N 0 0 196.225 0.914 10 0 ACAERN O=C([O-])C1(C2CC2)CC[NH2+]CC1 82854371 171176610 /nfs/dbraw/zinc/17/66/10/171176610.db2.gz YMRMTNGSAPVVOJ-UHFFFAOYSA-N 0 0 169.224 0.851 10 0 ACAERN O=c1c(CCO)cnc2ccccn12 82882396 171176652 /nfs/dbraw/zinc/17/66/52/171176652.db2.gz JZIFVDDOVVFGDL-UHFFFAOYSA-N 0 0 190.202 0.229 10 0 ACAERN O=C([O-])c1nccc2c1C[NH2+]C2 82850849 171176725 /nfs/dbraw/zinc/17/67/25/171176725.db2.gz IATOELSCHFSYBX-UHFFFAOYSA-N 0 0 164.164 0.383 10 0 ACAERN [NH3+]CC1(CC(=O)[O-])CSC1 82850372 171176750 /nfs/dbraw/zinc/17/67/50/171176750.db2.gz CPVPXQWOWRUXBZ-UHFFFAOYSA-N 0 0 161.226 0.153 10 0 ACAERN NCC(=O)c1nc2ccccc2[nH]1 82868410 171176774 /nfs/dbraw/zinc/17/67/74/171176774.db2.gz SXCQGCDESROKLN-UHFFFAOYSA-N 0 0 175.191 0.704 10 0 ACAERN NCC(=O)c1n[nH]c2ccc(F)cc12 82891929 171177302 /nfs/dbraw/zinc/17/73/02/171177302.db2.gz NEQAPHOFJCKPKS-UHFFFAOYSA-N 0 0 193.181 0.843 10 0 ACAERN CC1(C)COC[C@H]1NC(=O)N1CCC1 334702398 171177426 /nfs/dbraw/zinc/17/74/26/171177426.db2.gz REOAVHIDBMHKEX-MRVPVSSYSA-N 0 0 198.266 0.827 10 0 ACAERN CC(C)(O)CC(=O)N1CCCO1 307183933 171177622 /nfs/dbraw/zinc/17/76/22/171177622.db2.gz AOTFFNZHVKKZNN-UHFFFAOYSA-N 0 0 173.212 0.311 10 0 ACAERN CCC1(C(=O)N[C@@H]2CC[C@H]2O)CC1 306948015 171178276 /nfs/dbraw/zinc/17/82/76/171178276.db2.gz RNFCEWNXKZNJNS-HTQZYQBOSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1OC(=O)[C@@H]2NCCC[C@@H]12 211631652 171178658 /nfs/dbraw/zinc/17/86/58/171178658.db2.gz YIMCPLAULAVQFE-LYFYHCNISA-N 0 0 155.197 0.300 10 0 ACAERN NC(=O)c1csc(N2CCCC2)n1 307269400 171178759 /nfs/dbraw/zinc/17/87/59/171178759.db2.gz NEUHOILBFAKOGG-UHFFFAOYSA-N 0 0 197.263 0.842 10 0 ACAERN O=C([O-])c1ncn(-c2cc[nH+]cc2)n1 211374031 171178864 /nfs/dbraw/zinc/17/88/64/171178864.db2.gz NGDNWAAWBFRMTD-UHFFFAOYSA-N 0 0 190.162 0.361 10 0 ACAERN O=S1(=O)CCN(C2CCC2)CC1 307206333 171178992 /nfs/dbraw/zinc/17/89/92/171178992.db2.gz KONJWRDWNVHSGL-UHFFFAOYSA-N 0 0 189.280 0.269 10 0 ACAERN C[C@H]1OC(=O)[C@@H]2NCCC[C@@H]12 211631563 171179268 /nfs/dbraw/zinc/17/92/68/171179268.db2.gz YIMCPLAULAVQFE-DSYKOEDSSA-N 0 0 155.197 0.300 10 0 ACAERN C[C@@H]1CC2(CCC2)CN1C(=O)CO 307544264 171179432 /nfs/dbraw/zinc/17/94/32/171179432.db2.gz 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/nfs/dbraw/zinc/17/97/54/171179754.db2.gz AZXXGJDPUNQWSX-SSDOTTSWSA-N 0 0 168.240 0.769 10 0 ACAERN O=c1sccn1CCC1(O)CC1 307620184 171179887 /nfs/dbraw/zinc/17/98/87/171179887.db2.gz NZSADJJCNNKWOR-UHFFFAOYSA-N 0 0 185.248 0.825 10 0 ACAERN C=CC(=O)N(C)[C@@H](CC)CO 211785441 171179905 /nfs/dbraw/zinc/17/99/05/171179905.db2.gz YLLAFRJITGRBKS-ZETCQYMHSA-N 0 0 157.213 0.402 10 0 ACAERN O=c1scnn1CCC1(O)CC1 307712801 171179926 /nfs/dbraw/zinc/17/99/26/171179926.db2.gz YGBHVAIVUUALJY-UHFFFAOYSA-N 0 0 186.236 0.220 10 0 ACAERN O=c1ncc(CNO)c(C2CC2)[nH]1 83273984 171180111 /nfs/dbraw/zinc/18/01/11/171180111.db2.gz NVLLOPYZNWLILM-UHFFFAOYSA-N 0 0 181.195 0.126 10 0 ACAERN [NH3+]CC1(C(=O)[O-])CCSCC1 83272381 171180267 /nfs/dbraw/zinc/18/02/67/171180267.db2.gz PYFNIZIBYDPRMS-UHFFFAOYSA-N 0 0 175.253 0.543 10 0 ACAERN COCC(=O)N1CCCCCO1 307750239 171180284 /nfs/dbraw/zinc/18/02/84/171180284.db2.gz JHCJJUBZXFCAJN-UHFFFAOYSA-N 0 0 173.212 0.577 10 0 ACAERN CC1(C)C[C@H]1NC(=O)C1(O)CCC1 307745958 171180454 /nfs/dbraw/zinc/18/04/54/171180454.db2.gz UAEOTCBLHMYVJI-SSDOTTSWSA-N 0 0 183.251 0.816 10 0 ACAERN CN(C)c1ccc(C(=O)CN)cn1 83273127 171180626 /nfs/dbraw/zinc/18/06/26/171180626.db2.gz WIEIZUVTMUWCOR-UHFFFAOYSA-N 0 0 179.223 0.289 10 0 ACAERN NC(=S)c1ccc2n[nH]nc2c1 83340338 171180722 /nfs/dbraw/zinc/18/07/22/171180722.db2.gz GKGOUVYRXGYMTF-UHFFFAOYSA-N 0 0 178.220 0.592 10 0 ACAERN c1c[nH]c(CNc2cnns2)n1 83340556 171180829 /nfs/dbraw/zinc/18/08/29/171180829.db2.gz OYXBEJCTDFGYMN-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN CC(=O)Nc1cccc(Cl)[n+]1[O-] 216039317 171181039 /nfs/dbraw/zinc/18/10/39/171181039.db2.gz XWUQULYNHICTIS-UHFFFAOYSA-N 0 0 186.598 0.932 10 0 ACAERN NC1(c2nnc(C3CC3)o2)CC1 83339788 171181147 /nfs/dbraw/zinc/18/11/47/171181147.db2.gz ILIMTJRFSNGEBM-UHFFFAOYSA-N 0 0 165.196 0.895 10 0 ACAERN CC(=O)Nc1c(C)nc(C)c[n+]1[O-] 216035824 171181207 /nfs/dbraw/zinc/18/12/07/171181207.db2.gz QXLAMQHCBLTYRQ-UHFFFAOYSA-N 0 0 181.195 0.290 10 0 ACAERN NC(=S)[C@H](O)c1ccc(O)cc1 83340827 171181210 /nfs/dbraw/zinc/18/12/10/171181210.db2.gz JFXCMNQYUOIGIH-SSDOTTSWSA-N 0 0 183.232 0.712 10 0 ACAERN c1c[nH]c(CNc2nc[nH]n2)n1 83339765 171181222 /nfs/dbraw/zinc/18/12/22/171181222.db2.gz BHORZQCGMMJAMQ-UHFFFAOYSA-N 0 0 164.172 0.140 10 0 ACAERN NC1(c2nnc(CC3CC3)o2)CC1 83340391 171181244 /nfs/dbraw/zinc/18/12/44/171181244.db2.gz FRWIDKGNDATBBU-UHFFFAOYSA-N 0 0 179.223 0.970 10 0 ACAERN NC1(c2nnc([C@@H]3CCCO3)o2)CC1 83342249 171181374 /nfs/dbraw/zinc/18/13/74/171181374.db2.gz KAPZXZAIEOXRAT-LURJTMIESA-N 0 0 195.222 0.869 10 0 ACAERN NC(=S)c1ccc(N2CC(O)C2)o1 83342928 171181414 /nfs/dbraw/zinc/18/14/14/171181414.db2.gz UVAMSNRFGAHWAV-UHFFFAOYSA-N 0 0 198.247 0.095 10 0 ACAERN c1cnc(NCc2cncnc2)nc1 83341274 171181491 /nfs/dbraw/zinc/18/14/91/171181491.db2.gz NRIJMFRCJJHLBX-UHFFFAOYSA-N 0 0 187.206 0.879 10 0 ACAERN NC(=S)C(=O)Cc1ccc(O)cc1 83342271 171181555 /nfs/dbraw/zinc/18/15/55/171181555.db2.gz HTZPYGMEEQNQMN-UHFFFAOYSA-N 0 0 195.243 0.790 10 0 ACAERN NC1(c2nnc(-c3c[nH]cn3)o2)CC1 83341628 171181671 /nfs/dbraw/zinc/18/16/71/171181671.db2.gz DNADYVFRQFMLMY-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN NC1(c2nnc(C3CC(=O)C3)o2)CC1 83341895 171181678 /nfs/dbraw/zinc/18/16/78/171181678.db2.gz VROQSVKZAVJYRX-UHFFFAOYSA-N 0 0 193.206 0.464 10 0 ACAERN NC1(c2nnc([C@H]3CCCO3)o2)CC1 83342248 171181721 /nfs/dbraw/zinc/18/17/21/171181721.db2.gz KAPZXZAIEOXRAT-ZCFIWIBFSA-N 0 0 195.222 0.869 10 0 ACAERN NC1(c2nnc(-c3ncc[nH]3)o2)CC1 83341627 171181739 /nfs/dbraw/zinc/18/17/39/171181739.db2.gz DYQUBFCSHVWIGJ-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN CC(C)(C)C(=O)C[NH2+]CCC(=O)[O-] 21952083 171181876 /nfs/dbraw/zinc/18/18/76/171181876.db2.gz PNEMGTMPTHHCJA-UHFFFAOYSA-N 0 0 187.239 0.666 10 0 ACAERN NC1(c2nnc(-c3cc[nH]n3)o2)CC1 83341629 171181903 /nfs/dbraw/zinc/18/19/03/171181903.db2.gz MNYZMAAFKIYQLY-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN CC(C)(C)C(=O)C[NH2+]CC(=O)[O-] 21952200 171181968 /nfs/dbraw/zinc/18/19/68/171181968.db2.gz OXMXUEWKJIABDA-UHFFFAOYSA-N 0 0 173.212 0.276 10 0 ACAERN CCCCn1cc([N-]C(C)=O)[o+]n1 22861471 171182175 /nfs/dbraw/zinc/18/21/75/171182175.db2.gz AWVYWZXCOLEGLQ-UHFFFAOYSA-O 0 0 184.219 0.721 10 0 ACAERN COc1ccccc1CNCC(N)=O 22147750 171182243 /nfs/dbraw/zinc/18/22/43/171182243.db2.gz FJWHQAGZJUKRHC-UHFFFAOYSA-N 0 0 194.234 0.270 10 0 ACAERN O=C1O[C@H](CO)C[C@@H]2CCCN12 220580494 171182327 /nfs/dbraw/zinc/18/23/27/171182327.db2.gz JQYLVLRRPBPLAO-BQBZGAKWSA-N 0 0 171.196 0.352 10 0 ACAERN CC(=O)CCC(=O)N1CC(C)C1 307948758 171182581 /nfs/dbraw/zinc/18/25/81/171182581.db2.gz MEHZPAHHNNWIOW-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN C[Si](C)(C)Cn1cc(C=O)nn1 222943446 171182963 /nfs/dbraw/zinc/18/29/63/171182963.db2.gz ZBKAARBXCYYELC-UHFFFAOYSA-N 0 0 183.287 0.968 10 0 ACAERN COc1ccc(NC[C@@H](O)CO)cc1 25490430 171182973 /nfs/dbraw/zinc/18/29/73/171182973.db2.gz AZKRMADMLBGMOJ-SECBINFHSA-N 0 0 197.234 0.460 10 0 ACAERN C[C@H]1CCOCC[C@@H]1OC=O 222045991 171183002 /nfs/dbraw/zinc/18/30/02/171183002.db2.gz SFXSWVCEEVLUPG-YUMQZZPRSA-N 0 0 158.197 0.975 10 0 ACAERN C[C@@H]1CCOCC[C@@H]1OC=O 222045920 171183045 /nfs/dbraw/zinc/18/30/45/171183045.db2.gz SFXSWVCEEVLUPG-SFYZADRCSA-N 0 0 158.197 0.975 10 0 ACAERN CN1CCc2c(CO)ccnc21 222935297 171183057 /nfs/dbraw/zinc/18/30/57/171183057.db2.gz PSSGSAUKDSKTOC-UHFFFAOYSA-N 0 0 164.208 0.566 10 0 ACAERN C[C@H]1CCOCC[C@H]1OC=O 222046053 171183078 /nfs/dbraw/zinc/18/30/78/171183078.db2.gz SFXSWVCEEVLUPG-JGVFFNPUSA-N 0 0 158.197 0.975 10 0 ACAERN COc1ccc(NC[C@H](O)CO)cc1 25490434 171183214 /nfs/dbraw/zinc/18/32/14/171183214.db2.gz AZKRMADMLBGMOJ-VIFPVBQESA-N 0 0 197.234 0.460 10 0 ACAERN COC(=O)[C@@H]1CCc2nc(N)ccc21 222917390 171183291 /nfs/dbraw/zinc/18/32/91/171183291.db2.gz YIDRLYDZTGFLPX-SSDOTTSWSA-N 0 0 192.218 0.867 10 0 ACAERN COC(=O)[C@H]1CCc2nc(N)ccc21 222917460 171183309 /nfs/dbraw/zinc/18/33/09/171183309.db2.gz YIDRLYDZTGFLPX-ZETCQYMHSA-N 0 0 192.218 0.867 10 0 ACAERN CN(C)C(=[NH2+])SCCC(=O)[O-] 28238685 171183543 /nfs/dbraw/zinc/18/35/43/171183543.db2.gz RJCCJMPKKMIQNX-UHFFFAOYSA-N 0 0 176.241 0.691 10 0 ACAERN COC(=O)[C@H]1CCc2ncncc21 225798115 171183634 /nfs/dbraw/zinc/18/36/34/171183634.db2.gz AIEYLYPOAXZGRO-LURJTMIESA-N 0 0 178.191 0.679 10 0 ACAERN COC(=O)[C@@H]1CCc2nc(C)ncc21 225798017 171183648 /nfs/dbraw/zinc/18/36/48/171183648.db2.gz DXLMSNDJLFQLGN-SSDOTTSWSA-N 0 0 192.218 0.988 10 0 ACAERN O=C1CCSC[C@H]1O 225440716 171183812 /nfs/dbraw/zinc/18/38/12/171183812.db2.gz MBCWRXRISXKOII-RXMQYKEDSA-N 0 0 132.184 0.053 10 0 ACAERN CC(C)OC(=O)CC[C@H]1CCC(=O)N1 27557310 171183861 /nfs/dbraw/zinc/18/38/61/171183861.db2.gz BVZGIZUKSDIGSD-MRVPVSSYSA-N 0 0 199.250 0.997 10 0 ACAERN COC(=O)[C@@H]1CCc2ncncc21 225798098 171183868 /nfs/dbraw/zinc/18/38/68/171183868.db2.gz AIEYLYPOAXZGRO-ZCFIWIBFSA-N 0 0 178.191 0.679 10 0 ACAERN COC(=O)[C@H]1CCc2nc(C)ncc21 225798040 171183884 /nfs/dbraw/zinc/18/38/84/171183884.db2.gz DXLMSNDJLFQLGN-ZETCQYMHSA-N 0 0 192.218 0.988 10 0 ACAERN CC(C)OC(=O)CC[C@@H]1CCC(=O)N1 27557308 171183975 /nfs/dbraw/zinc/18/39/75/171183975.db2.gz BVZGIZUKSDIGSD-QMMMGPOBSA-N 0 0 199.250 0.997 10 0 ACAERN COc1ccc(OC(=O)CN)cc1 31495182 171183995 /nfs/dbraw/zinc/18/39/95/171183995.db2.gz SROMXJFFEIBJCJ-UHFFFAOYSA-N 0 0 181.191 0.559 10 0 ACAERN CC(=O)OCC[C@@H]1CCC(=O)N1 34273540 171184121 /nfs/dbraw/zinc/18/41/21/171184121.db2.gz QBJIWDVWEGCYPB-ZETCQYMHSA-N 0 0 171.196 0.218 10 0 ACAERN CCCCCC(=O)NCCO 32230448 171184210 /nfs/dbraw/zinc/18/42/10/171184210.db2.gz HVVJCLNYMSTOMR-UHFFFAOYSA-N 0 0 159.229 0.675 10 0 in-vitro ACAERN CC(=O)OCC[C@H]1CCC(=O)N1 34273541 171184405 /nfs/dbraw/zinc/18/44/05/171184405.db2.gz QBJIWDVWEGCYPB-SSDOTTSWSA-N 0 0 171.196 0.218 10 0 ACAERN C/C=C\C(=O)N1CCOC1=O 33841670 171184490 /nfs/dbraw/zinc/18/44/90/171184490.db2.gz PNPVETUIPHVXGI-IHWYPQMZSA-N 0 0 155.153 0.541 10 0 ACAERN CCCCc1c(CC)[nH]c(=O)[nH]c1=O 33878092 171184683 /nfs/dbraw/zinc/18/46/83/171184683.db2.gz KXDDSAOCUJOCEE-UHFFFAOYSA-N 0 0 196.250 0.968 10 0 ACAERN CCCCCCC(=O)N[C@H]1COC1=O 58541458 171184812 /nfs/dbraw/zinc/18/48/12/171184812.db2.gz SNZBAKDOWBDCRQ-QMMMGPOBSA-N 0 0 199.250 0.998 10 0 ACAERN S=C1C=NN2CCOC12 95095598 171185547 /nfs/dbraw/zinc/18/55/47/171185547.db2.gz DBSZDPGZBNDLQP-UHFFFAOYSA-N 0 0 142.183 0.564 10 0 ACAERN CN(C)C(=O)CC(=O)N1CCCC1 308285623 171185571 /nfs/dbraw/zinc/18/55/71/171185571.db2.gz BQXGHDAYPLATFO-UHFFFAOYSA-N 0 0 184.239 0.087 10 0 ACAERN CN(C)[C@@H](C(N)=O)c1ccc(F)cc1 95619295 171185637 /nfs/dbraw/zinc/18/56/37/171185637.db2.gz WOUPYEPUPHWULQ-SECBINFHSA-N 0 0 196.225 0.914 10 0 ACAERN CC(C)(O)CCC(=O)N1CCCO1 308284993 171185973 /nfs/dbraw/zinc/18/59/73/171185973.db2.gz YNCPTVNWFCDEDY-UHFFFAOYSA-N 0 0 187.239 0.701 10 0 ACAERN CO[C@@H](C(=O)N1CCCO1)C(C)C 308328021 171186016 /nfs/dbraw/zinc/18/60/16/171186016.db2.gz GVPFVIGAPCEVFW-MRVPVSSYSA-N 0 0 187.239 0.821 10 0 ACAERN O=c1ncc(-c2cccnc2)c[nH]1 72192104 171186124 /nfs/dbraw/zinc/18/61/24/171186124.db2.gz WWNUUBKFGUFETO-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN CN(C)[C@@H](C(N)=O)c1cccc(F)c1 95532587 171186183 /nfs/dbraw/zinc/18/61/83/171186183.db2.gz HHCOAHVRQXTINE-SECBINFHSA-N 0 0 196.225 0.914 10 0 ACAERN C/C=C\C(=O)N[C@H](C)CO 98091125 171186620 /nfs/dbraw/zinc/18/66/20/171186620.db2.gz AHVLNEKWRRIBHT-KGJQDRRLSA-N 0 0 143.186 0.060 10 0 ACAERN CC(C)(O)CCC[C@](C)([NH3+])C(=O)[O-] 238177107 171186647 /nfs/dbraw/zinc/18/66/47/171186647.db2.gz VUNPBQZCRWNJEW-VIFPVBQESA-N 0 0 189.255 0.730 10 0 ACAERN CN(C)c1nc(N)c2cccnc2n1 238289385 171186651 /nfs/dbraw/zinc/18/66/51/171186651.db2.gz XPPFSSVPBBXSER-UHFFFAOYSA-N 0 0 189.222 0.673 10 0 ACAERN O=c1[nH]cccc1-c1nc[nH]n1 253568083 171186976 /nfs/dbraw/zinc/18/69/76/171186976.db2.gz KVDAYOFXYKLFKH-UHFFFAOYSA-N 0 0 162.152 0.572 10 0 ACAERN COC1=C[C@H]2C(=O)NC=N[C@H]2C=C1 253496220 171187064 /nfs/dbraw/zinc/18/70/64/171187064.db2.gz XLRCJVBIMVIJBX-SFYZADRCSA-N 0 0 178.191 0.229 10 0 ACAERN O=c1nc(-n2cccn2)c(F)c[nH]1 253573021 171187140 /nfs/dbraw/zinc/18/71/40/171187140.db2.gz QXJJCUFKCQEXLL-UHFFFAOYSA-N 0 0 180.142 0.507 10 0 ACAERN COC1=C[C@H]2C(=O)NC=N[C@@H]2C=C1 253496218 171187154 /nfs/dbraw/zinc/18/71/54/171187154.db2.gz XLRCJVBIMVIJBX-HTQZYQBOSA-N 0 0 178.191 0.229 10 0 ACAERN COC1=CC(=O)O/C1=C(/C)CO 253394098 171187261 /nfs/dbraw/zinc/18/72/61/171187261.db2.gz AEBHNZKXZVFYHY-YVMONPNESA-N 0 0 170.164 0.340 10 0 biogenic ACAERN COC1=C[C@@H]2C(=O)NC=N[C@H]2C=C1 253496221 171187344 /nfs/dbraw/zinc/18/73/44/171187344.db2.gz XLRCJVBIMVIJBX-YUMQZZPRSA-N 0 0 178.191 0.229 10 0 ACAERN CN(C)c1ncc(F)c2nncn12 253560996 171187400 /nfs/dbraw/zinc/18/74/00/171187400.db2.gz BNNVVWODJPQNER-UHFFFAOYSA-N 0 0 181.174 0.329 10 0 ACAERN O=c1nc(-n2ccnc2)c(F)c[nH]1 253578951 171187422 /nfs/dbraw/zinc/18/74/22/171187422.db2.gz YZHSVCOEQZRKAL-UHFFFAOYSA-N 0 0 180.142 0.507 10 0 ACAERN CN(C)c1ncc(F)c2ncnn12 253574337 171187437 /nfs/dbraw/zinc/18/74/37/171187437.db2.gz SLWRPCPRFAFSAY-UHFFFAOYSA-N 0 0 181.174 0.329 10 0 ACAERN O=c1nc(NC2CC2)c(F)c[nH]1 253561454 171187462 /nfs/dbraw/zinc/18/74/62/171187462.db2.gz CDEDJCLORJZHLQ-UHFFFAOYSA-N 0 0 169.159 0.896 10 0 ACAERN COC1=C[C@@H]2C(=O)NC=N[C@@H]2C=C1 253496219 171187468 /nfs/dbraw/zinc/18/74/68/171187468.db2.gz XLRCJVBIMVIJBX-JGVFFNPUSA-N 0 0 178.191 0.229 10 0 ACAERN NC(=O)c1nccnc1NC1CC1 253570795 171187562 /nfs/dbraw/zinc/18/75/62/171187562.db2.gz OCMQPZKDYKNZOE-UHFFFAOYSA-N 0 0 178.195 0.150 10 0 ACAERN CN(C)c1ncc(F)c(N(C)C)n1 253579407 171187616 /nfs/dbraw/zinc/18/76/16/171187616.db2.gz ZPCSDENFDBXRCJ-UHFFFAOYSA-N 0 0 184.218 0.748 10 0 ACAERN O=c1nc(N2CCCC2)c(F)c[nH]1 253570171 171187635 /nfs/dbraw/zinc/18/76/35/171187635.db2.gz NGPLVICGOSMBMB-UHFFFAOYSA-N 0 0 183.186 0.922 10 0 ACAERN NC(=O)c1cc2nc(Cl)ncc2[nH]1 299888941 171187970 /nfs/dbraw/zinc/18/79/70/171187970.db2.gz AVGYIOYGWLFHDD-UHFFFAOYSA-N 0 0 196.597 0.710 10 0 ACAERN O=C1N=Cc2ccncc21 25941853 171187974 /nfs/dbraw/zinc/18/79/74/171187974.db2.gz DTIXNTPMSSBFKY-UHFFFAOYSA-N 0 0 132.122 0.654 10 0 ACAERN NC(=O)c1cnnc(Cl)c1 299889948 171187987 /nfs/dbraw/zinc/18/79/87/171187987.db2.gz RKQYDKHFIRFORO-UHFFFAOYSA-N 0 0 157.560 0.229 10 0 ACAERN CC(C)/C=C1\NC(=O)[C@H](C)NC1=O 90756370 171188166 /nfs/dbraw/zinc/18/81/66/171188166.db2.gz CMAZZORFNVWTEF-BBEKVSQQSA-N 0 0 182.223 0.161 10 0 ACAERN C/C=C\C[N@H+](C)CC(=O)[O-] 88046653 171188268 /nfs/dbraw/zinc/18/82/68/171188268.db2.gz USDFUBFTGCJSDD-ARJAWSKDSA-N 0 0 143.186 0.579 10 0 ACAERN NC(=O)c1cc2scnc2[nH]1 299889275 171188293 /nfs/dbraw/zinc/18/82/93/171188293.db2.gz GSTDLFUESDSNLI-UHFFFAOYSA-N 0 0 167.193 0.723 10 0 ACAERN COC(=O)c1[nH]c2ncccc2c1N 19770018 171188404 /nfs/dbraw/zinc/18/84/04/171188404.db2.gz RAKDMJBQLUWUPB-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN OC1(C2CCOCC2)COC1 84329405 171189036 /nfs/dbraw/zinc/18/90/36/171189036.db2.gz SSGLXNKFVYQKAJ-UHFFFAOYSA-N 0 0 158.197 0.174 10 0 ACAERN Cc1ccccc1[C@@H]([NH3+])[C@H](O)C(=O)[O-] 84455097 171190061 /nfs/dbraw/zinc/19/00/61/171190061.db2.gz VFZRMUSJGAGTPL-BDAKNGLRSA-N 0 0 195.218 0.440 10 0 ACAERN CCN1C(=O)CNCC1(C)C 84427089 171190200 /nfs/dbraw/zinc/19/02/00/171190200.db2.gz NXTLGLYIGYYZFG-UHFFFAOYSA-N 0 0 156.229 0.217 10 0 ACAERN Cc1ccccc1[C@H]([NH3+])[C@@H](O)C(=O)[O-] 84455098 171190603 /nfs/dbraw/zinc/19/06/03/171190603.db2.gz VFZRMUSJGAGTPL-DTWKUNHWSA-N 0 0 195.218 0.440 10 0 ACAERN COCC(=O)N1CCC12CCC2 306391534 171190739 /nfs/dbraw/zinc/19/07/39/171190739.db2.gz DFHXWHLTNBTIAN-UHFFFAOYSA-N 0 0 169.224 0.788 10 0 ACAERN c1c[nH]c(CN2C[C@@H]3CC[C@H](C2)O3)n1 334274999 171190808 /nfs/dbraw/zinc/19/08/08/171190808.db2.gz MFRFIRVTFVTCCV-DTORHVGOSA-N 0 0 193.250 0.773 10 0 ACAERN NC(=O)c1cc[nH]c1C1CC1 306419756 171190820 /nfs/dbraw/zinc/19/08/20/171190820.db2.gz XWMHEDRUVKYDQY-UHFFFAOYSA-N 0 0 150.181 0.991 10 0 ACAERN O=c1c2ccncc2ncn1CCF 334303144 171190849 /nfs/dbraw/zinc/19/08/49/171190849.db2.gz CVVXGZOSOQLJIP-UHFFFAOYSA-N 0 0 193.181 0.761 10 0 ACAERN CC(=O)Nc1cccc2c1C(=O)NC2 334327969 171190852 /nfs/dbraw/zinc/19/08/52/171190852.db2.gz HSTQCXZPVJKKRU-UHFFFAOYSA-N 0 0 190.202 0.888 10 0 ACAERN COCC(=O)N1CC(=O)CC1(C)C 306231729 171190931 /nfs/dbraw/zinc/19/09/31/171190931.db2.gz AJJNQXBLUQWGAI-UHFFFAOYSA-N 0 0 185.223 0.213 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)N1CC(F)C1 306404800 171191137 /nfs/dbraw/zinc/19/11/37/171191137.db2.gz VWZAZSSGNLZEGJ-SVRRBLITSA-N 0 0 187.214 0.592 10 0 ACAERN CC[C@@H]1CCN1C(=O)C(=O)NC1CC1 334293308 171191302 /nfs/dbraw/zinc/19/13/02/171191302.db2.gz PVIJTDWNDKAKMO-MRVPVSSYSA-N 0 0 196.250 0.276 10 0 ACAERN CC1(C)C[C@H]1N1C(=O)NC2(CC2)C1=O 334399393 171191568 /nfs/dbraw/zinc/19/15/68/171191568.db2.gz DWPZXBMGADRLFA-ZCFIWIBFSA-N 0 0 194.234 0.869 10 0 ACAERN O=c1scnn1CCCF 306952460 171191619 /nfs/dbraw/zinc/19/16/19/171191619.db2.gz CYEQMWUSBROBSQ-UHFFFAOYSA-N 0 0 162.189 0.664 10 0 ACAERN CC1(C)C[C@H]1NC(=O)C(=O)NC1CC1 334457394 171191722 /nfs/dbraw/zinc/19/17/22/171191722.db2.gz PFGHNJZHRKJCSP-SSDOTTSWSA-N 0 0 196.250 0.180 10 0 ACAERN F[C@H]1CCC[C@H]1NC1COC1 306606806 171191763 /nfs/dbraw/zinc/19/17/63/171191763.db2.gz SELRXOUVKGUIBS-JGVFFNPUSA-N 0 0 159.204 0.865 10 0 ACAERN O=S1(=O)NCc2ccccc2O1 116026871 171191773 /nfs/dbraw/zinc/19/17/73/171191773.db2.gz SCUCWOBOJKTZCJ-UHFFFAOYSA-N 0 0 185.204 0.413 10 0 ACAERN CC(C)CC(=O)N1CC(=O)N(C)C1 307715597 171191781 /nfs/dbraw/zinc/19/17/81/171191781.db2.gz GGFOGYOLYHDPBE-UHFFFAOYSA-N 0 0 184.239 0.291 10 0 ACAERN CN1C(=O)C(=O)N(C2CCCC2)C1=O 334423173 171191810 /nfs/dbraw/zinc/19/18/10/171191810.db2.gz FIDFHBOCCDGBLC-UHFFFAOYSA-N 0 0 196.206 0.350 10 0 ACAERN CC[C@@H](C)C(=O)N1CCCN1 307359196 171191872 /nfs/dbraw/zinc/19/18/72/171191872.db2.gz FJOKCBVUAMFRLP-SSDOTTSWSA-N 0 0 156.229 0.769 10 0 ACAERN Cn1nccc1CN1CC(F)C1 307417284 171191903 /nfs/dbraw/zinc/19/19/03/171191903.db2.gz JXGLCWSKDHUARA-UHFFFAOYSA-N 0 0 169.203 0.574 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)NCC(F)F 307202202 171191911 /nfs/dbraw/zinc/19/19/11/171191911.db2.gz FNNXJBIEFSVMQS-VDTYLAMSSA-N 0 0 193.193 0.793 10 0 ACAERN CC(C)=CC(=O)N1CCCN1 35784110 171192099 /nfs/dbraw/zinc/19/20/99/171192099.db2.gz LUOJVJJAKYQRJM-UHFFFAOYSA-N 0 0 154.213 0.690 10 0 ACAERN COCC(=O)N1CC2(CCCOC2)C1 334460597 171192457 /nfs/dbraw/zinc/19/24/57/171192457.db2.gz NLCIWBFDQNWKFB-UHFFFAOYSA-N 0 0 199.250 0.272 10 0 ACAERN CN1C(=O)CCC[C@H]1CCO 204402913 171192797 /nfs/dbraw/zinc/19/27/97/171192797.db2.gz KEJMUJOHGMEZBU-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN CN1C(=O)CCC[C@@H]1CCO 204402927 171192942 /nfs/dbraw/zinc/19/29/42/171192942.db2.gz KEJMUJOHGMEZBU-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN NS(=O)(=O)NCCC1CCCC1 160796153 171195250 /nfs/dbraw/zinc/19/52/50/171195250.db2.gz WULWALMXXKVYKW-UHFFFAOYSA-N 0 0 192.284 0.360 10 0 ACAERN C[S@@](=O)CCCCC1OCCO1 77303322 171195657 /nfs/dbraw/zinc/19/56/57/171195657.db2.gz XFHPUBUTQBXBHN-LBPRGKRZSA-N 0 0 192.280 0.908 10 0 in-vitro ACAERN Nc1[nH][nH]c(=O)c1Cc1cccnc1 77275009 171196123 /nfs/dbraw/zinc/19/61/23/171196123.db2.gz RBWVOYSNZSQHAK-UHFFFAOYSA-N 0 0 190.206 0.683 10 0 ACAERN Nc1[nH][nH]c(=O)c1Cc1ccc[nH]1 77266926 171196303 /nfs/dbraw/zinc/19/63/03/171196303.db2.gz NERQZUJCCBSHAH-UHFFFAOYSA-N 0 0 178.195 0.616 10 0 ACAERN Nc1[nH][nH]c(=O)c1Cc1cc[nH]c1 77266932 171196305 /nfs/dbraw/zinc/19/63/05/171196305.db2.gz NGVISZTUWPZVHU-UHFFFAOYSA-N 0 0 178.195 0.616 10 0 ACAERN C[NH+](C)[C@@H](C(=O)[O-])c1ccc[nH]1 77262721 171196389 /nfs/dbraw/zinc/19/63/89/171196389.db2.gz IWEVGMFYRWHUIP-SSDOTTSWSA-N 0 0 168.196 0.702 10 0 ACAERN CC[C@@H]1CCN(N)C1 77260005 171196441 /nfs/dbraw/zinc/19/64/41/171196441.db2.gz FBJIVHABUPBUJX-ZCFIWIBFSA-N 0 0 114.192 0.592 10 0 ACAERN Nc1[nH][nH]c(=O)c1Cc1ccccn1 77275006 171196445 /nfs/dbraw/zinc/19/64/45/171196445.db2.gz XYZCYFFROGUAPS-UHFFFAOYSA-N 0 0 190.206 0.683 10 0 ACAERN CCCc1ncc(N)nn1 77260202 171196462 /nfs/dbraw/zinc/19/64/62/171196462.db2.gz HSGQCODYGUBTIM-UHFFFAOYSA-N 0 0 138.174 0.406 10 0 ACAERN CC(C)C(=O)Cn1cc(N)cn1 77262374 171196580 /nfs/dbraw/zinc/19/65/80/171196580.db2.gz WDGFIRKQFOLQCE-UHFFFAOYSA-N 0 0 167.212 0.690 10 0 ACAERN Nc1[nH][nH]c(=O)c1Cc1ccncc1 77275013 171196604 /nfs/dbraw/zinc/19/66/04/171196604.db2.gz UFOHCHBWFGWVDG-UHFFFAOYSA-N 0 0 190.206 0.683 10 0 ACAERN C[C@@H]1OC(=O)C([C@@H]2O[C@@H]2C)=C[C@@H]1O 90614749 171196846 /nfs/dbraw/zinc/19/68/46/171196846.db2.gz RCAULRNMJFUWRP-UGSJSWHKSA-N 0 0 184.191 0.006 10 0 ACAERN OCC/C=C\CCO 90726417 171196994 /nfs/dbraw/zinc/19/69/94/171196994.db2.gz MWSXXXZZOZFTPR-UPHRSURJSA-N 0 0 116.160 0.307 10 0 ACAERN CC(=O)Nc1ccc(C(=O)CN)cc1 59316445 171197012 /nfs/dbraw/zinc/19/70/12/171197012.db2.gz AXHGDWMLSLTDBO-UHFFFAOYSA-N 0 0 192.218 0.786 10 0 ACAERN CN(C)c1nccc(CCO)n1 62718293 171197617 /nfs/dbraw/zinc/19/76/17/171197617.db2.gz VUIIJWVCXYRWDD-UHFFFAOYSA-N 0 0 167.212 0.077 10 0 ACAERN NC(=S)Cn1nnc2c1CCCC2 62430366 171197938 /nfs/dbraw/zinc/19/79/38/171197938.db2.gz JIHNRLYMXFSRMU-UHFFFAOYSA-N 0 0 196.279 0.443 10 0 ACAERN C[S@@](=O)C[C@@]1(O)OCCC1(C)C 62720047 171198168 /nfs/dbraw/zinc/19/81/68/171198168.db2.gz OXCPRCGZFKEDSO-PELKAZGASA-N 0 0 192.280 0.500 10 0 ACAERN NC1=CC2=CCNN2C=C1 95627190 171198395 /nfs/dbraw/zinc/19/83/95/171198395.db2.gz UKTBFIDLQWZIFK-UHFFFAOYSA-N 0 0 135.170 0.060 10 0 ACAERN C[S@@](=O)C[C@]1(O)OCCC1(C)C 62720051 171198410 /nfs/dbraw/zinc/19/84/10/171198410.db2.gz OXCPRCGZFKEDSO-UFBFGSQYSA-N 0 0 192.280 0.500 10 0 ACAERN C[NH+](C)CC(=O)C1CCC1 95644743 171198514 /nfs/dbraw/zinc/19/85/14/171198514.db2.gz VQLMZSWWYJPNOL-UHFFFAOYSA-N 0 0 141.214 0.917 10 0 ACAERN COc1ccc2[nH]c(=O)n(C)c2c1 95922653 171198629 /nfs/dbraw/zinc/19/86/29/171198629.db2.gz UYRGCEBXOCYGKP-UHFFFAOYSA-N 0 0 178.191 0.875 10 0 ACAERN CO[C@@H](C)CO[C@H](C)COC(C)=O 96900065 171198831 /nfs/dbraw/zinc/19/88/31/171198831.db2.gz DRLRGHZJOQGQEC-JGVFFNPUSA-N 0 0 190.239 0.990 10 0 ACAERN NC(=O)c1ccccc1/C=C/CO 96675317 171198837 /nfs/dbraw/zinc/19/88/37/171198837.db2.gz HYXXZNPNVJPZSZ-HWKANZROSA-N 0 0 177.203 0.791 10 0 ACAERN COC#N 64624400 171198858 /nfs/dbraw/zinc/19/88/58/171198858.db2.gz JYQQWQJCEUMXQZ-UHFFFAOYSA-N 0 0 57.052 0.114 10 0 in-vitro ACAERN NC(=C[N+](=O)[O-])C(F)(F)C(F)F 104392113 171198874 /nfs/dbraw/zinc/19/88/74/171198874.db2.gz PAIZFZHXEGDTJV-OWOJBTEDSA-N 0 0 188.080 0.964 10 0 ACAERN O=Cc1cccc2nncn12 96861979 171198962 /nfs/dbraw/zinc/19/89/62/171198962.db2.gz ULUVBWWBLUTMGN-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN CO[C@@H](C)CO[C@@H](C)COC(C)=O 96900063 171199227 /nfs/dbraw/zinc/19/92/27/171199227.db2.gz DRLRGHZJOQGQEC-YUMQZZPRSA-N 0 0 190.239 0.990 10 0 ACAERN Nc1ccc(Cl)nc1NCCO 96311470 171199326 /nfs/dbraw/zinc/19/93/26/171199326.db2.gz AJNISWAUKRJXNU-UHFFFAOYSA-N 0 0 187.630 0.721 10 0 ACAERN Nc1ccc(N)c(NCCO)c1 66325764 171199623 /nfs/dbraw/zinc/19/96/23/171199623.db2.gz XOJCDZOOXNFOSD-UHFFFAOYSA-N 0 0 167.212 0.255 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)N2CC(CO)C2)C1 334591234 171199800 /nfs/dbraw/zinc/19/98/00/171199800.db2.gz PITOSJNQNCVXOT-WCBMZHEXSA-N 0 0 197.278 0.873 10 0 ACAERN CC/C=C/N1C(=O)CC[C@@H]1CO 67175848 171199839 /nfs/dbraw/zinc/19/98/39/171199839.db2.gz BNTIOFNKLJGTDL-GWSCVKMXSA-N 0 0 169.224 0.893 10 0 ACAERN COC(=O)c1[nH]c2cnccc2c1N 66347462 171199933 /nfs/dbraw/zinc/19/99/33/171199933.db2.gz QCECYPBTAHSFEJ-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN O=C1c2nc[nH]c2C(=O)N1C1CC1 137869112 171199960 /nfs/dbraw/zinc/19/99/60/171199960.db2.gz BGQQLUBGTGEHLE-UHFFFAOYSA-N 0 0 177.163 0.168 10 0 ACAERN CC1(C)C[C@H]1NC(=O)[C@]1(O)CCOC1 334812689 171200687 /nfs/dbraw/zinc/20/06/87/171200687.db2.gz MIAXJSISCAZQNU-XCBNKYQSSA-N 0 0 199.250 0.053 10 0 ACAERN CC1(C)COC[C@@H]1NC(=O)N1CCC1 334702401 171200826 /nfs/dbraw/zinc/20/08/26/171200826.db2.gz REOAVHIDBMHKEX-QMMMGPOBSA-N 0 0 198.266 0.827 10 0 ACAERN CC1(C)OCC[C@@H]1NC(=O)N1CCC1 334698727 171201267 /nfs/dbraw/zinc/20/12/67/171201267.db2.gz YKQMIVYARHMZCQ-QMMMGPOBSA-N 0 0 198.266 0.969 10 0 ACAERN CC1(C)C[C@H]1NC(=O)[C@@]1(O)CCOC1 334812687 171201324 /nfs/dbraw/zinc/20/13/24/171201324.db2.gz MIAXJSISCAZQNU-GMSGAONNSA-N 0 0 199.250 0.053 10 0 ACAERN NC(=O)c1nc2c(s1)CCC2 335261224 171201608 /nfs/dbraw/zinc/20/16/08/171201608.db2.gz UEFURAPAJQRSBO-UHFFFAOYSA-N 0 0 168.221 0.731 10 0 ACAERN Cn1nccc1C(=O)N[C@@H]1CC12CC2 335141004 171201616 /nfs/dbraw/zinc/20/16/16/171201616.db2.gz IBSOCSMMVYIABQ-MRVPVSSYSA-N 0 0 191.234 0.702 10 0 ACAERN Cn1nccc1C(=O)N[C@H]1CC12CC2 335141006 171201674 /nfs/dbraw/zinc/20/16/74/171201674.db2.gz IBSOCSMMVYIABQ-QMMMGPOBSA-N 0 0 191.234 0.702 10 0 ACAERN c1cc(CN2CCOCC2)c[nH]1 113422733 171201792 /nfs/dbraw/zinc/20/17/92/171201792.db2.gz DAPNVZKJCGAUFY-UHFFFAOYSA-N 0 0 166.224 0.847 10 0 ACAERN CC(C)C(=O)N(C)[C@H]1CCOC1 113315057 171202031 /nfs/dbraw/zinc/20/20/31/171202031.db2.gz ZIJMSEZNPZNVIZ-QMMMGPOBSA-N 0 0 171.240 0.890 10 0 ACAERN CC1(C)C[C@@H]1C(=O)N1CC(CCO)C1 335087308 171202038 /nfs/dbraw/zinc/20/20/38/171202038.db2.gz PFUWLDVZBNVAJW-SECBINFHSA-N 0 0 197.278 0.873 10 0 ACAERN CC(C)C(=O)N(C)[C@@H]1CCOC1 113315056 171202137 /nfs/dbraw/zinc/20/21/37/171202137.db2.gz ZIJMSEZNPZNVIZ-MRVPVSSYSA-N 0 0 171.240 0.890 10 0 ACAERN CC1(C(N)=O)CN(Cc2cc[nH]n2)C1 335393029 171202421 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82751497 171222654 /nfs/dbraw/zinc/22/26/54/171222654.db2.gz BBJHZBDOCOKOMK-SSDOTTSWSA-N 0 0 195.222 0.637 10 0 ACAERN COC(=O)[C@@H]1CCc2ncnn2C1 82751370 171222656 /nfs/dbraw/zinc/22/26/56/171222656.db2.gz LJNJCCQXACUGIM-ZCFIWIBFSA-N 0 0 181.195 0.014 10 0 ACAERN C[C@@H]1CNC(=O)[C@H]2CCCC[C@@H]2[NH2+]1 82395120 171222664 /nfs/dbraw/zinc/22/26/64/171222664.db2.gz ZSBVNWPGTVWSSF-VGMNWLOBSA-N 0 0 182.267 0.653 10 0 ACAERN COC(=O)[C@@H]1CCc2nc(C)nn2C1 82751372 171222729 /nfs/dbraw/zinc/22/27/29/171222729.db2.gz AAXSIMSVNZUZHM-SSDOTTSWSA-N 0 0 195.222 0.322 10 0 ACAERN COC(=O)[C@H]1CCCc2ncnn21 82751495 171222732 /nfs/dbraw/zinc/22/27/32/171222732.db2.gz HDDSKMNEJYYTRU-ZCFIWIBFSA-N 0 0 181.195 0.329 10 0 ACAERN c1cncc(OCC2OCCO2)c1 15041977 171222741 /nfs/dbraw/zinc/22/27/41/171222741.db2.gz TYXSLUGRBHEZPS-UHFFFAOYSA-N 0 0 181.191 0.833 10 0 ACAERN COC(=O)[C@@H]1CCCc2ncnn21 82751494 171222783 /nfs/dbraw/zinc/22/27/83/171222783.db2.gz HDDSKMNEJYYTRU-LURJTMIESA-N 0 0 181.195 0.329 10 0 ACAERN 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/nfs/dbraw/zinc/06/89/62/344068962.db2.gz LDIOOUZTVZZJKH-WDSKDSINSA-N 0 0 126.159 0.234 10 0 ACAERN OCc1nncn1CC1CCC1 149673052 344069463 /nfs/dbraw/zinc/06/94/63/344069463.db2.gz LOFOBYJAUSURJF-UHFFFAOYSA-N 0 0 167.212 0.571 10 0 ACAERN OCc1nncn1Cc1cccs1 149672414 344069465 /nfs/dbraw/zinc/06/94/65/344069465.db2.gz CARBWQVRUXWGEZ-UHFFFAOYSA-N 0 0 195.247 0.880 10 0 ACAERN CN(C)c1c[nH]cn1 149275302 344063723 /nfs/dbraw/zinc/06/37/23/344063723.db2.gz NVFFDPHSQRRFKK-UHFFFAOYSA-N 0 0 111.148 0.476 10 0 ACAERN NC(=O)c1ccc(O)c(N)c1 35332065 171213616 /nfs/dbraw/zinc/21/36/16/171213616.db2.gz KHFJTHCIQARPKD-UHFFFAOYSA-N 0 0 152.153 0.073 10 0 in-vitro ACAERN OCc1nncn1C[C@H]1CCCOC1 149706928 344070052 /nfs/dbraw/zinc/07/00/52/344070052.db2.gz VQAFBFIUVMKBRT-MRVPVSSYSA-N 0 0 197.238 0.197 10 0 ACAERN CO[C@@H]1CCC[C@@H]1n1cnnc1CO 149737940 344070491 /nfs/dbraw/zinc/07/04/91/344070491.db2.gz FMFQLGNPEXOEDF-JGVFFNPUSA-N 0 0 197.238 0.510 10 0 ACAERN CN(C)Nc1[nH+]ccc(C(=O)[O-])c1N 149949336 344073712 /nfs/dbraw/zinc/07/37/12/344073712.db2.gz OZSURXGHOCOEMG-UHFFFAOYSA-N 0 0 196.210 0.251 10 0 ACAERN CN(C)Nc1ccc(N)cc1C(N)=O 149946702 344073752 /nfs/dbraw/zinc/07/37/52/344073752.db2.gz IHBKWGAYKOJBFV-UHFFFAOYSA-N 0 0 194.238 0.256 10 0 ACAERN Nc1nncc(-c2ccc(F)cn2)n1 149954207 344074302 /nfs/dbraw/zinc/07/43/02/344074302.db2.gz FCYRFEHLTGRNMI-UHFFFAOYSA-N 0 0 191.169 0.655 10 0 ACAERN COC(=O)[C@H](C)Nc1cc(F)ncn1 150027381 344075524 /nfs/dbraw/zinc/07/55/24/344075524.db2.gz ZQAXALSFQWHFRM-YFKPBYRVSA-N 0 0 199.185 0.589 10 0 ACAERN COC(=O)[C@@H](C)Nc1cc(F)ncn1 150027591 344075600 /nfs/dbraw/zinc/07/56/00/344075600.db2.gz ZQAXALSFQWHFRM-RXMQYKEDSA-N 0 0 199.185 0.589 10 0 ACAERN Cc1cc([S@](N)=O)ccc1N 150026998 344075601 /nfs/dbraw/zinc/07/56/01/344075601.db2.gz CLMVFUAZRFOHRN-NSHDSACASA-N 0 0 170.237 0.559 10 0 ACAERN Cc1cc([S@@](N)=O)ccc1N 150026777 344075619 /nfs/dbraw/zinc/07/56/19/344075619.db2.gz CLMVFUAZRFOHRN-LLVKDONJSA-N 0 0 170.237 0.559 10 0 ACAERN CO[C@@H]1CCC=N1 150058461 344076128 /nfs/dbraw/zinc/07/61/28/344076128.db2.gz WGQIEOLGSSQWDM-RXMQYKEDSA-N 0 0 99.133 0.824 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]2CC(=O)N2)O1 150121631 344077128 /nfs/dbraw/zinc/07/71/28/344077128.db2.gz XLMQBBCZBWCDON-VQVTYTSYSA-N 0 0 155.197 0.442 10 0 ACAERN C[C@@H]1C[C@H]1N1C(=S)N=NC1CO 155650212 344080438 /nfs/dbraw/zinc/08/04/38/344080438.db2.gz MEROIUSXNPGVJV-RFZPGFLSSA-N 0 0 185.252 0.640 10 0 ACAERN COC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 156531851 344090419 /nfs/dbraw/zinc/09/04/19/344090419.db2.gz DKGRWWHRCQCGHK-XLPZGREQSA-N 0 0 185.223 0.456 10 0 ACAERN C[C@H](O)C[N@H+](C)C[C@H]1CCCO1 156557368 344091047 /nfs/dbraw/zinc/09/10/47/344091047.db2.gz ABXCWBBYUUBPSZ-DTWKUNHWSA-N 0 0 173.256 0.478 10 0 ACAERN C[C@@]1(c2ccc(F)cn2)CNC(=O)C1 156546814 344091106 /nfs/dbraw/zinc/09/11/06/344091106.db2.gz NCHXRPOWZJJFCO-JTQLQIEISA-N 0 0 194.209 0.998 10 0 ACAERN CCn1ncc2c(NN)ccnc21 156677671 344093481 /nfs/dbraw/zinc/09/34/81/344093481.db2.gz QPIBTXOGYNCOBJ-UHFFFAOYSA-N 0 0 177.211 0.737 10 0 ACAERN Cn1nccc1[C@@H](O)C(F)F 156665727 344093496 /nfs/dbraw/zinc/09/34/96/344093496.db2.gz HLSANAJOBBMJHW-RXMQYKEDSA-N 0 0 162.139 0.719 10 0 ACAERN Nc1ncccc1[C@@H](O)C(F)F 156669614 344093497 /nfs/dbraw/zinc/09/34/97/344093497.db2.gz ZSGBECHDETTWGO-RXMQYKEDSA-N 0 0 174.150 0.962 10 0 ACAERN O[C@@H](c1cncnc1)C(F)F 156663994 344093504 /nfs/dbraw/zinc/09/35/04/344093504.db2.gz KMAZZBJXEZJOHI-YFKPBYRVSA-N 0 0 160.123 0.775 10 0 ACAERN C[C@@H](O)C(=O)c1ccc(F)cn1 156691171 344094162 /nfs/dbraw/zinc/09/41/62/344094162.db2.gz IXDVLMBZAWQGTF-RXMQYKEDSA-N 0 0 169.155 0.784 10 0 ACAERN OCc1cc(F)cc(F)n1 156751545 344094723 /nfs/dbraw/zinc/09/47/23/344094723.db2.gz BOWHKLADUOPMFI-UHFFFAOYSA-N 0 0 145.108 0.852 10 0 ACAERN OCc1ccc(F)c(F)n1 156746185 344094738 /nfs/dbraw/zinc/09/47/38/344094738.db2.gz BLMICYQEMSTZRK-UHFFFAOYSA-N 0 0 145.108 0.852 10 0 ACAERN CNc1nnc(C(F)F)n1C 156772866 344095247 /nfs/dbraw/zinc/09/52/47/344095247.db2.gz QTLAXIRVQJJCPN-UHFFFAOYSA-N 0 0 162.143 0.794 10 0 ACAERN CN(CCO)c1nccn2nccc12 156990368 344098969 /nfs/dbraw/zinc/09/89/69/344098969.db2.gz GHNNQOKXHUVGCV-UHFFFAOYSA-N 0 0 192.222 0.158 10 0 ACAERN CCc1cc(NC(=O)CCOC)n[nH]1 157047123 344099506 /nfs/dbraw/zinc/09/95/06/344099506.db2.gz PHRSOEVTOSSTTQ-UHFFFAOYSA-N 0 0 197.238 0.947 10 0 ACAERN Cn1nncc1[C@H](N)C(F)(F)F 157042757 344099521 /nfs/dbraw/zinc/09/95/21/344099521.db2.gz DPQBTGSGMQXLRN-BYPYZUCNSA-N 0 0 180.133 0.377 10 0 ACAERN Cn1nncc1[C@@H](N)C(F)(F)F 157042936 344099525 /nfs/dbraw/zinc/09/95/25/344099525.db2.gz DPQBTGSGMQXLRN-SCSAIBSYSA-N 0 0 180.133 0.377 10 0 ACAERN Cn1nccc1C(=O)C(F)F 156625835 344092857 /nfs/dbraw/zinc/09/28/57/344092857.db2.gz ATDQNSXDMCINJP-UHFFFAOYSA-N 0 0 160.123 0.868 10 0 ACAERN O=C1CC2(CCSCC2)N1 157076868 344100049 /nfs/dbraw/zinc/10/00/49/344100049.db2.gz VBPHXLUXTCETKF-UHFFFAOYSA-N 0 0 157.238 0.772 10 0 ACAERN C[NH+](C)CCn1[n-]ccc1=O 157080231 344100536 /nfs/dbraw/zinc/10/05/36/344100536.db2.gz ZYYVYIGFESQSHH-UHFFFAOYSA-N 0 0 155.201 0.150 10 0 ACAERN O[C@@H](Cc1cccnc1)c1nc[nH]n1 157142280 344101036 /nfs/dbraw/zinc/10/10/36/344101036.db2.gz OTLSEOZKNJRQSJ-QMMMGPOBSA-N 0 0 190.206 0.476 10 0 ACAERN O[C@H](Cc1cccnc1)c1cn[nH]n1 157152074 344101039 /nfs/dbraw/zinc/10/10/39/344101039.db2.gz SLOQTCJZLUJTMP-SECBINFHSA-N 0 0 190.206 0.476 10 0 ACAERN COCC(=O)Nc1n[nH]cc1C 157190504 344101048 /nfs/dbraw/zinc/10/10/48/344101048.db2.gz KDPGGOPJCCPGFA-UHFFFAOYSA-N 0 0 169.184 0.303 10 0 ACAERN CN(C)C(=O)NCC1(C)COC1 157148278 344101072 /nfs/dbraw/zinc/10/10/72/344101072.db2.gz BDFOLJOSPCVYHL-UHFFFAOYSA-N 0 0 172.228 0.294 10 0 ACAERN Cc1c[nH]nc1NC(=O)c1cn[nH]c1 157202353 344101432 /nfs/dbraw/zinc/10/14/32/344101432.db2.gz UKUOPPBYNHIBLK-UHFFFAOYSA-N 0 0 191.194 0.694 10 0 ACAERN C[C@H](O)C[C@@H](C)N1CCOC1=O 157236329 344102104 /nfs/dbraw/zinc/10/21/04/344102104.db2.gz HFVCGRQYEJFVST-RQJHMYQMSA-N 0 0 173.212 0.598 10 0 ACAERN C[C@H](O)C[C@H](C)N1CCOC1=O 157236172 344102144 /nfs/dbraw/zinc/10/21/44/344102144.db2.gz HFVCGRQYEJFVST-BQBZGAKWSA-N 0 0 173.212 0.598 10 0 ACAERN C[C@@H](O)C[C@@H](C)N1CCOC1=O 157236063 344102202 /nfs/dbraw/zinc/10/22/02/344102202.db2.gz HFVCGRQYEJFVST-RNFRBKRXSA-N 0 0 173.212 0.598 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(N)nc(N)n1 157278367 344102731 /nfs/dbraw/zinc/10/27/31/344102731.db2.gz GTARIERBVFOKKU-DMTCNVIQSA-N 0 0 165.200 0.159 10 0 ACAERN NC1=NC(=O)C2(CCCCCC2)O1 157283923 344102744 /nfs/dbraw/zinc/10/27/44/344102744.db2.gz JPHDTAZBVROCPV-UHFFFAOYSA-N 0 0 182.223 0.951 10 0 ACAERN CCC(=O)NCC[C@H](C)[S@@](C)=O 157413343 344106110 /nfs/dbraw/zinc/10/61/10/344106110.db2.gz GRAQQFNVWSVCHU-MADCSZMMSA-N 0 0 191.296 0.670 10 0 ACAERN CCC[C@@H]1CCN(S(N)(=O)=O)C1 157417877 344106752 /nfs/dbraw/zinc/10/67/52/344106752.db2.gz QNGVXDWCOLATNI-SSDOTTSWSA-N 0 0 192.284 0.312 10 0 ACAERN Nc1ncn(-c2ccncc2F)n1 157503528 344108067 /nfs/dbraw/zinc/10/80/67/344108067.db2.gz LDHPVZVXSCNGCM-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN COC(=O)C(=O)NC1CCCCCC1 157526572 344108683 /nfs/dbraw/zinc/10/86/83/344108683.db2.gz AXEUUKCBUOWXTG-UHFFFAOYSA-N 0 0 199.250 0.998 10 0 ACAERN C[C@@H]1C[C@@H](NC(N)=S)CC[N@@H+]1C 157650360 344111464 /nfs/dbraw/zinc/11/14/64/344111464.db2.gz LIJHBTOJWSGWBI-RQJHMYQMSA-N 0 0 187.312 0.302 10 0 ACAERN CCc1c[nH]nc1NC(=O)COC 157661491 344111482 /nfs/dbraw/zinc/11/14/82/344111482.db2.gz GPCSSCGQURXMBE-UHFFFAOYSA-N 0 0 183.211 0.557 10 0 ACAERN NC1=NC(=O)[C@@H]2CCCCCN12 157810055 344115106 /nfs/dbraw/zinc/11/51/06/344115106.db2.gz ASNDTDCMFVFIID-LURJTMIESA-N 0 0 167.212 0.086 10 0 ACAERN CNc1cnccc1C(=O)N(C)C 157945940 344116873 /nfs/dbraw/zinc/11/68/73/344116873.db2.gz DPFNEWIIGLHOLH-UHFFFAOYSA-N 0 0 179.223 0.825 10 0 ACAERN Nc1cnccc1C(=O)NCC1CC1 157953859 344116908 /nfs/dbraw/zinc/11/69/08/344116908.db2.gz DHMOPYHEOJSGKP-UHFFFAOYSA-N 0 0 191.234 0.804 10 0 ACAERN C[C@H]1C[C@H](NC(N)=S)CC[N@@H+]1C 157650201 344111504 /nfs/dbraw/zinc/11/15/04/344111504.db2.gz LIJHBTOJWSGWBI-NKWVEPMBSA-N 0 0 187.312 0.302 10 0 ACAERN O=C(Nc1cc[nH]n1)c1ccnnc1 158336514 344124332 /nfs/dbraw/zinc/12/43/32/344124332.db2.gz VLSLCGADBUUFSD-UHFFFAOYSA-N 0 0 189.178 0.452 10 0 ACAERN CC(C)[C@@H]1CCN(C(=O)[C@H](C)[NH3+])C1 158314530 344124415 /nfs/dbraw/zinc/12/44/15/344124415.db2.gz FAGGEDNMQYJWJF-DTWKUNHWSA-N 0 0 184.283 0.838 10 0 ACAERN O[C@@H](Cn1cncn1)C1CCCC1 158481392 344127524 /nfs/dbraw/zinc/12/75/24/344127524.db2.gz FXWCTYDHSWLOJA-VIFPVBQESA-N 0 0 181.239 0.829 10 0 ACAERN C[C@H](O)CN1C(=O)[C@H](C)[C@@H](C)C1=O 158510315 344128551 /nfs/dbraw/zinc/12/85/51/344128551.db2.gz ZDEUSPAYUSUXRE-RRKCRQDMSA-N 0 0 185.223 0.008 10 0 ACAERN C[C@H](NC#N)[C@@H]1CCOC1 158540721 344128553 /nfs/dbraw/zinc/12/85/53/344128553.db2.gz UABUJOMCKAFMKB-NKWVEPMBSA-N 0 0 140.186 0.482 10 0 ACAERN Cc1cc(NS(N)(=O)=O)ccn1 158636324 344130134 /nfs/dbraw/zinc/13/01/34/344130134.db2.gz IQORUNHZQCVKKX-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN C[C@@H](CO)N(C)c1ncc(F)cn1 158987677 344135916 /nfs/dbraw/zinc/13/59/16/344135916.db2.gz YHFPAHMDGLRUAI-LURJTMIESA-N 0 0 185.202 0.433 10 0 ACAERN Cc1cc(C)nc(N(C)[C@@H](C)CO)n1 158985112 344135980 /nfs/dbraw/zinc/13/59/80/344135980.db2.gz CFMACTKVKUBDSZ-VIFPVBQESA-N 0 0 195.266 0.910 10 0 ACAERN C[C@@H](CO)N(C)c1ncns1 158982300 344136052 /nfs/dbraw/zinc/13/60/52/344136052.db2.gz OFJWQTGDWLJLQN-YFKPBYRVSA-N 0 0 173.241 0.355 10 0 ACAERN CNc1nnc(CC[C@H](C)O)n1C 159014191 344136717 /nfs/dbraw/zinc/13/67/17/344136717.db2.gz SCHFSITVQPJDRB-LURJTMIESA-N 0 0 184.243 0.170 10 0 ACAERN CNc1nnc([C@]2(C)CCCO2)n1C 159015907 344136980 /nfs/dbraw/zinc/13/69/80/344136980.db2.gz CWMUAZNVINOFTD-VIFPVBQESA-N 0 0 196.254 0.882 10 0 ACAERN CNc1nnc(-c2ccon2)n1C 159014618 344137186 /nfs/dbraw/zinc/13/71/86/344137186.db2.gz TYZVZCZXUONSAN-UHFFFAOYSA-N 0 0 179.183 0.512 10 0 ACAERN CC1(C)C(=O)NC(=O)N(C2CC2)C1=O 159063156 344138162 /nfs/dbraw/zinc/13/81/62/344138162.db2.gz ZSDWYNDAYZQYSK-UHFFFAOYSA-N 0 0 196.206 0.253 10 0 ACAERN CCCN1C(=O)NC(=O)C2(CC2)C1=O 159065712 344138199 /nfs/dbraw/zinc/13/81/99/344138199.db2.gz HCUVRBGUSSBEQD-UHFFFAOYSA-N 0 0 196.206 0.255 10 0 ACAERN CNC(=O)NOCC(C)C 158688470 344131051 /nfs/dbraw/zinc/13/10/51/344131051.db2.gz DDFXOQUWMGRXQL-UHFFFAOYSA-N 0 0 146.190 0.503 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)[C@H]1CCOC1 158780944 344133104 /nfs/dbraw/zinc/13/31/04/344133104.db2.gz KVKNUGDAQKCXSQ-WDSKDSINSA-N 0 0 197.242 0.224 10 0 ACAERN Cc1nccnc1N[C@H](C)C(N)=O 159184021 344140282 /nfs/dbraw/zinc/14/02/82/344140282.db2.gz JMVRZXHJPQIDAX-RXMQYKEDSA-N 0 0 180.211 0.071 10 0 ACAERN COC(=O)C(=O)N1CCCC[C@@H]1C 159219562 344140589 /nfs/dbraw/zinc/14/05/89/344140589.db2.gz NFIAGSMMVKIZGZ-ZETCQYMHSA-N 0 0 185.223 0.560 10 0 ACAERN COC(=O)C(=O)N1[C@@H](C)CCC[C@@H]1C 159222797 344140810 /nfs/dbraw/zinc/14/08/10/344140810.db2.gz NSTXTMBWVKQCQB-YUMQZZPRSA-N 0 0 199.250 0.949 10 0 ACAERN COC(=O)C(=O)NC1C(C)(C)C1(C)C 159275297 344141397 /nfs/dbraw/zinc/14/13/97/344141397.db2.gz ISADGYPRAUTVEP-UHFFFAOYSA-N 0 0 199.250 0.710 10 0 ACAERN CC[C@H](O)c1cnns1 159284127 344142106 /nfs/dbraw/zinc/14/21/06/344142106.db2.gz UWFFLYJSTIAGCM-BYPYZUCNSA-N 0 0 144.199 0.982 10 0 ACAERN Nc1ccc(N2CC[C@@H](CO)C2)cn1 159332016 344142615 /nfs/dbraw/zinc/14/26/15/344142615.db2.gz NNSPXHBRCXRLCP-MRVPVSSYSA-N 0 0 193.250 0.482 10 0 ACAERN C[C@H](O)[C@H]1CCN(c2ccncn2)C1 159433169 344144611 /nfs/dbraw/zinc/14/46/11/344144611.db2.gz VUKZULMYCFZHOD-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN COC(C)(C)CN1C(=O)CN[C@H]1C 159455997 344145069 /nfs/dbraw/zinc/14/50/69/344145069.db2.gz KSYPXNLCODBRHE-SSDOTTSWSA-N 0 0 186.255 0.189 10 0 ACAERN C[C@@H](O)[C@H]1CCN(Cc2ncno2)C1 159468490 344145957 /nfs/dbraw/zinc/14/59/57/344145957.db2.gz ZQHIUDLPTDZYRE-SFYZADRCSA-N 0 0 197.238 0.272 10 0 ACAERN C1COC[C@H](c2noc(C3CC3)n2)N1 159504202 344146337 /nfs/dbraw/zinc/14/63/37/344146337.db2.gz GTOYKUKJDMLFJR-SSDOTTSWSA-N 0 0 195.222 0.608 10 0 ACAERN C[C@H]1C[NH2+]C[C@@H]1c1nc(C(=O)[O-])no1 159537466 344146996 /nfs/dbraw/zinc/14/69/96/344146996.db2.gz KSVMFNUMDCPLPU-WHFBIAKZSA-N 0 0 197.194 0.091 10 0 ACAERN [NH3+]C1(Cc2nc(C(=O)[O-])no2)CCC1 159524217 344147242 /nfs/dbraw/zinc/14/72/42/344147242.db2.gz WFIZKRSNZIHNHN-UHFFFAOYSA-N 0 0 197.194 0.192 10 0 ACAERN Cc1csc([C@@H]2NC(=O)NC2=O)n1 159551553 344147986 /nfs/dbraw/zinc/14/79/86/344147986.db2.gz DKHOHGWBMBYBTK-SCSAIBSYSA-N 0 0 197.219 0.332 10 0 ACAERN OCC1(Nc2ncc(F)cn2)CC1 159630726 344149641 /nfs/dbraw/zinc/14/96/41/344149641.db2.gz FQUMTLYOMQEJOK-UHFFFAOYSA-N 0 0 183.186 0.553 10 0 ACAERN O[C@H](Cc1cncs1)c1nc[nH]n1 159701879 344150857 /nfs/dbraw/zinc/15/08/57/344150857.db2.gz ULMIXBWIQRUGKV-ZCFIWIBFSA-N 0 0 196.235 0.537 10 0 ACAERN O[C@H](Cc1cncs1)c1cn[nH]n1 159705908 344150884 /nfs/dbraw/zinc/15/08/84/344150884.db2.gz PEGGIQYSUKELGQ-SSDOTTSWSA-N 0 0 196.235 0.537 10 0 ACAERN Nc1ccc(NCc2cc[nH]n2)nn1 159828697 344152606 /nfs/dbraw/zinc/15/26/06/344152606.db2.gz AGQVNAIORCGBRK-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[C@@H](O)CCNc1ccc(N)nn1 159867388 344153550 /nfs/dbraw/zinc/15/35/50/344153550.db2.gz HXYFXUFKGJBXTB-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN N[C@@H](c1cccnc1)c1cnsn1 159887702 344154057 /nfs/dbraw/zinc/15/40/57/344154057.db2.gz OEJAMWYUXQFHBR-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1ccc(N)nn1 159952775 344154939 /nfs/dbraw/zinc/15/49/39/344154939.db2.gz UHSGEZJXCYXSIL-RNFRBKRXSA-N 0 0 194.238 0.648 10 0 ACAERN O=c1cc[nH]n1[C@H]1CCCCC[C@@H]1O 159944600 344155146 /nfs/dbraw/zinc/15/51/46/344155146.db2.gz FTZYKCFXYVLDQC-IUCAKERBSA-N 0 0 196.250 0.898 10 0 ACAERN Nc1ccc(NCC(F)F)nn1 159949997 344155149 /nfs/dbraw/zinc/15/51/49/344155149.db2.gz RVSJPVGJMGXEPF-UHFFFAOYSA-N 0 0 174.154 0.736 10 0 ACAERN Nc1ccc(N[C@H]2CCOC2)nn1 159944793 344155152 /nfs/dbraw/zinc/15/51/52/344155152.db2.gz SNSVAVMBLOJABD-LURJTMIESA-N 0 0 180.211 0.260 10 0 ACAERN CC(C)(CO)CNc1ccc(N)nn1 159949854 344155160 /nfs/dbraw/zinc/15/51/60/344155160.db2.gz OMLXZYLWKNVSIJ-UHFFFAOYSA-N 0 0 196.254 0.489 10 0 ACAERN O[C@H](c1cnccn1)c1cnsn1 159958422 344155484 /nfs/dbraw/zinc/15/54/84/344155484.db2.gz XTJRTRYIXIQXJK-SSDOTTSWSA-N 0 0 194.219 0.410 10 0 ACAERN C[C@H](Nc1ccc(N)nn1)[C@@H](C)CO 159973621 344155935 /nfs/dbraw/zinc/15/59/35/344155935.db2.gz BSGPBTHXLSXDHC-BQBZGAKWSA-N 0 0 196.254 0.488 10 0 ACAERN Cn1nccc1[C@H]1NCCS1 160234856 344160698 /nfs/dbraw/zinc/16/06/98/344160698.db2.gz KDOLWMSQESXGBO-ZETCQYMHSA-N 0 0 169.253 0.755 10 0 ACAERN C[C@@H]1CCO[C@H]1C(=O)NC1CC1 160259105 344161252 /nfs/dbraw/zinc/16/12/52/344161252.db2.gz AMOHULOARZWNSZ-HTRCEHHLSA-N 0 0 169.224 0.690 10 0 ACAERN COCc1nc(N)cc(N(C)C)n1 160073090 344158258 /nfs/dbraw/zinc/15/82/58/344158258.db2.gz PSQZSXKDBIJWSR-UHFFFAOYSA-N 0 0 182.227 0.271 10 0 ACAERN CCNc1cc(N)nc(COC)n1 160079566 344158259 /nfs/dbraw/zinc/15/82/59/344158259.db2.gz DCTWFMGJVPXCFY-UHFFFAOYSA-N 0 0 182.227 0.637 10 0 ACAERN COCc1nc(N)cc(NC2CC2)n1 160077399 344158273 /nfs/dbraw/zinc/15/82/73/344158273.db2.gz HLBBMOZCZKZPML-UHFFFAOYSA-N 0 0 194.238 0.780 10 0 ACAERN O=C(c1cnccn1)c1csnn1 160170359 344159182 /nfs/dbraw/zinc/15/91/82/344159182.db2.gz CVYXDNDDRRHUSH-UHFFFAOYSA-N 0 0 192.203 0.559 10 0 ACAERN OC1(CNc2ncns2)CCC1 160526133 344168625 /nfs/dbraw/zinc/16/86/25/344168625.db2.gz OPCAKFLIYAFXNQ-UHFFFAOYSA-N 0 0 185.252 0.865 10 0 ACAERN CO[C@H](C)C(=O)Nc1cnoc1 160572458 344170272 /nfs/dbraw/zinc/17/02/72/344170272.db2.gz UAYQGZXDSCJIIB-RXMQYKEDSA-N 0 0 170.168 0.648 10 0 ACAERN CCc1nn(C)cc1[C@H]1CNC(=O)C1 160266385 344161631 /nfs/dbraw/zinc/16/16/31/344161631.db2.gz PRXPEPHFJUHPCU-SSDOTTSWSA-N 0 0 193.250 0.586 10 0 ACAERN Nc1ccnc(C[C@@H]2CCOC2)n1 160903893 344180045 /nfs/dbraw/zinc/18/00/45/344180045.db2.gz CGEQNLPDFNIXRR-ZETCQYMHSA-N 0 0 179.223 0.638 10 0 ACAERN OCc1cnc(C[C@@H]2CCOC2)nc1 160908572 344180266 /nfs/dbraw/zinc/18/02/66/344180266.db2.gz AZGJCWPSJPFXGR-QMMMGPOBSA-N 0 0 194.234 0.548 10 0 ACAERN Nc1ncnc(C[C@@H]2CCOC2)n1 160915192 344180299 /nfs/dbraw/zinc/18/02/99/344180299.db2.gz RWJDMWQEQVBVDD-LURJTMIESA-N 0 0 180.211 0.033 10 0 ACAERN C[C@H](O)c1nc(C[C@H]2CCOC2)no1 160914340 344180305 /nfs/dbraw/zinc/18/03/05/344180305.db2.gz BMQSBNVSZXJNLZ-NKWVEPMBSA-N 0 0 198.222 0.702 10 0 ACAERN OCc1cnc(C[C@H]2CCOC2)nc1 160908664 344180310 /nfs/dbraw/zinc/18/03/10/344180310.db2.gz AZGJCWPSJPFXGR-MRVPVSSYSA-N 0 0 194.234 0.548 10 0 ACAERN C[C@H](O)c1nc(C[C@@H]2CCOC2)no1 160914159 344180319 /nfs/dbraw/zinc/18/03/19/344180319.db2.gz BMQSBNVSZXJNLZ-BQBZGAKWSA-N 0 0 198.222 0.702 10 0 ACAERN C[C@@H](O)c1nc(C[C@@H]2CCOC2)no1 160914263 344180323 /nfs/dbraw/zinc/18/03/23/344180323.db2.gz BMQSBNVSZXJNLZ-RQJHMYQMSA-N 0 0 198.222 0.702 10 0 ACAERN C[C@H]([NH3+])c1nnc(C[C@H]2CCOC2)[nH]1 160910097 344180328 /nfs/dbraw/zinc/18/03/28/344180328.db2.gz RLMNGKSHVYEVOY-NKWVEPMBSA-N 0 0 196.254 0.403 10 0 ACAERN N#CNCC1(CO)CCCC1 160967544 344181699 /nfs/dbraw/zinc/18/16/99/344181699.db2.gz ZBEUWIDHCGRLEK-UHFFFAOYSA-N 0 0 154.213 0.610 10 0 ACAERN CC[C@@](C)(OC)c1ncnc(N)n1 160985082 344182126 /nfs/dbraw/zinc/18/21/26/344182126.db2.gz ANWIWVZSBOCAGP-MRVPVSSYSA-N 0 0 182.227 0.725 10 0 ACAERN CC(=O)NC1(CO)CCC1 161106505 344185046 /nfs/dbraw/zinc/18/50/46/344185046.db2.gz AGLWDIJUQMNIFP-UHFFFAOYSA-N 0 0 143.186 0.038 10 0 ACAERN O=c1ccc(-n2cccc2)n[nH]1 161133149 344185487 /nfs/dbraw/zinc/18/54/87/344185487.db2.gz SLPPNIRRYVPSMP-UHFFFAOYSA-N 0 0 161.164 0.561 10 0 ACAERN Cn1cc(OC2CC(O)C2)cn1 161371912 344190401 /nfs/dbraw/zinc/19/04/01/344190401.db2.gz CSTPMTCHSPCLRH-UHFFFAOYSA-N 0 0 168.196 0.322 10 0 ACAERN CO[C@@H]1C(=O)C[C@@H]1Oc1cnn(C)c1 161368218 344190402 /nfs/dbraw/zinc/19/04/02/344190402.db2.gz OGQSXHNZYRREFH-DTWKUNHWSA-N 0 0 196.206 0.155 10 0 ACAERN Cn1cc(O[C@H]2C[C@H](O)C2(C)C)cn1 161369642 344190429 /nfs/dbraw/zinc/19/04/29/344190429.db2.gz QYVAECHUAFKGTC-IUCAKERBSA-N 0 0 196.250 0.958 10 0 ACAERN Cn1cc(O[C@H]2C[C@@H](O)C2(C)C)cn1 161369517 344190435 /nfs/dbraw/zinc/19/04/35/344190435.db2.gz QYVAECHUAFKGTC-BDAKNGLRSA-N 0 0 196.250 0.958 10 0 ACAERN Cn1cc(O[C@@H]2C[C@@H](O)C2(C)C)cn1 161369766 344190438 /nfs/dbraw/zinc/19/04/38/344190438.db2.gz QYVAECHUAFKGTC-RKDXNWHRSA-N 0 0 196.250 0.958 10 0 ACAERN Nc1ccnc(Nn2cccc2)n1 161532487 344192831 /nfs/dbraw/zinc/19/28/31/344192831.db2.gz DABOLSHAQNQUHS-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN Cc1cc(C)c2[nH]c(=O)[nH]c(=O)c2c1 161574607 344193853 /nfs/dbraw/zinc/19/38/53/344193853.db2.gz YYPXJPXNKZYQSI-UHFFFAOYSA-N 0 0 190.202 0.833 10 0 ACAERN Nc1cccc2c1N(CCO)CC2 161619804 344195354 /nfs/dbraw/zinc/19/53/54/344195354.db2.gz IPSLLENHNLHUEH-UHFFFAOYSA-N 0 0 178.235 0.624 10 0 ACAERN C[C@@H]1C[C@@H](C2(O)CC2)CO1 161638988 344195470 /nfs/dbraw/zinc/19/54/70/344195470.db2.gz XIFHZSXRUNBDEU-RNFRBKRXSA-N 0 0 142.198 0.936 10 0 ACAERN NNc1ccnc(-c2nccs2)n1 161634239 344195519 /nfs/dbraw/zinc/19/55/19/344195519.db2.gz TZVBRSGNLBOZJY-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN N=C1N[C@H](c2nccs2)CO1 161735799 344196903 /nfs/dbraw/zinc/19/69/03/344196903.db2.gz DPQTWAMVTQETQS-BYPYZUCNSA-N 0 0 169.209 0.529 10 0 ACAERN Nc1ccnc(OC2CCC2)n1 161727091 344196932 /nfs/dbraw/zinc/19/69/32/344196932.db2.gz WKWDHIXPNTVRKJ-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN O=C1N[C@@H](c2nccs2)CO1 161736224 344196964 /nfs/dbraw/zinc/19/69/64/344196964.db2.gz LPHFUOCQMGOFJJ-SCSAIBSYSA-N 0 0 170.193 0.924 10 0 ACAERN O=C1N[C@@H](c2cncs2)CO1 161736485 344197055 /nfs/dbraw/zinc/19/70/55/344197055.db2.gz JDXKWQOFPHGBSR-SCSAIBSYSA-N 0 0 170.193 0.924 10 0 ACAERN C=CC(=O)N[C@@H](C)C(=O)NCC(C)C 161788715 344198282 /nfs/dbraw/zinc/19/82/82/344198282.db2.gz RVRWPOJJOMYFSV-QMMMGPOBSA-N 0 0 198.266 0.449 10 0 ACAERN OC[C@]1(C2CC2)CCOC1 162178628 344204914 /nfs/dbraw/zinc/20/49/14/344204914.db2.gz ANGAFORQXDREIL-MRVPVSSYSA-N 0 0 142.198 0.795 10 0 ACAERN OC[C@@]1(C2CC2)CCOC1 162178527 344204965 /nfs/dbraw/zinc/20/49/65/344204965.db2.gz ANGAFORQXDREIL-QMMMGPOBSA-N 0 0 142.198 0.795 10 0 ACAERN CCNc1ncc[nH]c1=O 161885309 344200076 /nfs/dbraw/zinc/20/00/76/344200076.db2.gz VVFNOGDFYWPWIY-UHFFFAOYSA-N 0 0 139.158 0.202 10 0 ACAERN C[C@@H](CO)CNc1cnn(C)c1 161904135 344200471 /nfs/dbraw/zinc/20/04/71/344200471.db2.gz ABJYJPRSJWUWAP-SSDOTTSWSA-N 0 0 169.228 0.460 10 0 ACAERN OCC[C@H]1CCN(c2cccnn2)C1 161927509 344200482 /nfs/dbraw/zinc/20/04/82/344200482.db2.gz BMBXOKQENFQRKE-SECBINFHSA-N 0 0 193.250 0.685 10 0 ACAERN C[C@@H]1C[C@H]1Nc1ncc[nH]c1=O 161906309 344200515 /nfs/dbraw/zinc/20/05/15/344200515.db2.gz FVPSHFNDWLPJJV-PHDIDXHHSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@H](CO)CC(N)=S 161946693 344200900 /nfs/dbraw/zinc/20/09/00/344200900.db2.gz GWWYSGLGACPNHP-BYPYZUCNSA-N 0 0 133.216 0.291 10 0 ACAERN C[C@H]1CN(c2ncc[nH]c2=O)C[C@@H]1C 161935018 344200908 /nfs/dbraw/zinc/20/09/08/344200908.db2.gz RETIXVLXZIFARP-YUMQZZPRSA-N 0 0 193.250 0.862 10 0 ACAERN CCOc1n[nH]c(NC(=O)C2CC2)n1 162055428 344202618 /nfs/dbraw/zinc/20/26/18/344202618.db2.gz FFMZJBACINRTJV-UHFFFAOYSA-N 0 0 196.210 0.552 10 0 ACAERN C[C@H]1C[C@@H](c2nncn2C)CO1 162385576 344207644 /nfs/dbraw/zinc/20/76/44/344207644.db2.gz GUYIOCJLHGUDQW-NKWVEPMBSA-N 0 0 167.212 0.708 10 0 ACAERN Cc1ccc(C2=NO[C@@H](CO)C2)cn1 162424749 344208025 /nfs/dbraw/zinc/20/80/25/344208025.db2.gz AQHJZEJVEAIQBI-SECBINFHSA-N 0 0 192.218 0.875 10 0 ACAERN CC(=O)N1CC[C@@H](CCO)C1 162413633 344208035 /nfs/dbraw/zinc/20/80/35/344208035.db2.gz HKUGBFXADHDSFE-QMMMGPOBSA-N 0 0 157.213 0.237 10 0 ACAERN O=CNc1ccnc(Cl)n1 162526251 344209542 /nfs/dbraw/zinc/20/95/42/344209542.db2.gz WAFLYXXEGFNMRQ-UHFFFAOYSA-N 0 0 157.560 0.698 10 0 ACAERN C[C@@H](O)c1csc(=O)[nH]1 162522323 344209543 /nfs/dbraw/zinc/20/95/43/344209543.db2.gz ANKIWPYNCGYZIA-GSVOUGTGSA-N 0 0 145.183 0.902 10 0 ACAERN CCCn1cc(C)[nH]c1=O 162516923 344209563 /nfs/dbraw/zinc/20/95/63/344209563.db2.gz LRRLNRQVUCKRRS-UHFFFAOYSA-N 0 0 140.186 0.895 10 0 ACAERN C[C@H](O)c1csc(=O)[nH]1 162522205 344209564 /nfs/dbraw/zinc/20/95/64/344209564.db2.gz ANKIWPYNCGYZIA-VKHMYHEASA-N 0 0 145.183 0.902 10 0 ACAERN Cc1cn([C@H]2CCOC2)c(=O)[nH]1 162583484 344210447 /nfs/dbraw/zinc/21/04/47/344210447.db2.gz MUYAWGNDQDNLDI-ZETCQYMHSA-N 0 0 168.196 0.446 10 0 ACAERN OCc1nnc2cncc(Cl)n12 162579790 344210449 /nfs/dbraw/zinc/21/04/49/344210449.db2.gz CPYMDUDDIDMECB-UHFFFAOYSA-N 0 0 184.586 0.270 10 0 ACAERN C[C@@]1(C(=O)NCCO)CCCS1 162592108 344210486 /nfs/dbraw/zinc/21/04/86/344210486.db2.gz AAMMPHNEBMVHQH-QMMMGPOBSA-N 0 0 189.280 0.381 10 0 ACAERN Cc1c[nH]c(=O)n1[C@@H]1CCOC1 162582860 344210489 /nfs/dbraw/zinc/21/04/89/344210489.db2.gz NERQSWMJTRUDPO-SSDOTTSWSA-N 0 0 168.196 0.446 10 0 ACAERN COc1ccc([C@@H]2CNC(=O)C2)cn1 162621362 344211224 /nfs/dbraw/zinc/21/12/24/344211224.db2.gz QYMQBVMBHMSHEB-QMMMGPOBSA-N 0 0 192.218 0.694 10 0 ACAERN C[C@](O)(Cc1ccc(F)cc1)C(N)=O 162643298 344211699 /nfs/dbraw/zinc/21/16/99/344211699.db2.gz JSESIHAGSNBZCI-JTQLQIEISA-N 0 0 197.209 0.605 10 0 ACAERN CCc1c[nH]c(=O)n1[C@H]1CCOC1 162720298 344212653 /nfs/dbraw/zinc/21/26/53/344212653.db2.gz AKDZWVBOKWQHSI-QMMMGPOBSA-N 0 0 182.223 0.700 10 0 ACAERN C[C@@H](NC#N)C(=O)N1CCCCC1 162724351 344212764 /nfs/dbraw/zinc/21/27/64/344212764.db2.gz QNYAHRLCMKPUOA-MRVPVSSYSA-N 0 0 181.239 0.458 10 0 ACAERN CCc1nn(C)cc1CNC(C)=O 162723726 344212771 /nfs/dbraw/zinc/21/27/71/344212771.db2.gz BEWVBTLKNXZRMS-UHFFFAOYSA-N 0 0 181.239 0.619 10 0 ACAERN CN(C)C(=O)c1ccncc1N 162775270 344213733 /nfs/dbraw/zinc/21/37/33/344213733.db2.gz CGVWXEDZTFPAHD-UHFFFAOYSA-N 0 0 165.196 0.366 10 0 ACAERN C[C@H](NC(=S)NN)C(C)(C)C 162852882 344215194 /nfs/dbraw/zinc/21/51/94/344215194.db2.gz CDPZZWCLIPBUTM-YFKPBYRVSA-N 0 0 175.301 0.759 10 0 ACAERN Cc1ccnc2c1NCCS2(=O)=O 162913401 344215438 /nfs/dbraw/zinc/21/54/38/344215438.db2.gz MXRYZVIIUPKQRU-UHFFFAOYSA-N 0 0 198.247 0.589 10 0 ACAERN CCN1CC(=O)N(C2CCC2)C1=O 163016863 344218423 /nfs/dbraw/zinc/21/84/23/344218423.db2.gz BMPMRDDSRUMRQD-UHFFFAOYSA-N 0 0 182.223 0.823 10 0 ACAERN C[C@H](Cn1nnnc1N)C(C)(C)C 163182465 344219975 /nfs/dbraw/zinc/21/99/75/344219975.db2.gz YIDKTVHYJWOMIU-ZCFIWIBFSA-N 0 0 183.259 0.938 10 0 ACAERN Cc1cc(F)ccc1C[C@H]([NH3+])C(N)=O 163299291 344221534 /nfs/dbraw/zinc/22/15/34/344221534.db2.gz HKFZHVSKEPVTRX-VIFPVBQESA-N 0 0 196.225 0.489 10 0 ACAERN C[C@H](CNN)C1CC1 163409704 344222862 /nfs/dbraw/zinc/22/28/62/344222862.db2.gz ZCUIWJXVXGAXDD-RXMQYKEDSA-N 0 0 114.192 0.496 10 0 ACAERN C[C@@H](CNN)C1CC1 163409597 344222863 /nfs/dbraw/zinc/22/28/63/344222863.db2.gz ZCUIWJXVXGAXDD-YFKPBYRVSA-N 0 0 114.192 0.496 10 0 ACAERN COC[C@@H](C)Nc1nccc(N)n1 163396613 344222867 /nfs/dbraw/zinc/22/28/67/344222867.db2.gz ZYGQWOBZBQKTLY-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN CCOC(=O)[C@@]1(C)NCCS1 163576923 344225328 /nfs/dbraw/zinc/22/53/28/344225328.db2.gz GUTUCYRFQRRGML-ZETCQYMHSA-N 0 0 175.253 0.602 10 0 ACAERN OCC1CN(c2ncncc2Cl)C1 163709973 344227198 /nfs/dbraw/zinc/22/71/98/344227198.db2.gz KDTLTNYWUAIAHA-UHFFFAOYSA-N 0 0 199.641 0.559 10 0 ACAERN COC[C@H](C)c1nccc(N)n1 163737833 344228391 /nfs/dbraw/zinc/22/83/91/344228391.db2.gz BXOFEHKLFPTLQX-LURJTMIESA-N 0 0 167.212 0.809 10 0 ACAERN COC[C@H](C)[C@H]1CC(=O)N1 163791713 344230259 /nfs/dbraw/zinc/23/02/59/344230259.db2.gz MGDAGSHQQRNXAD-NTSWFWBYSA-N 0 0 143.186 0.157 10 0 ACAERN COC[C@H](C)[C@@H]1CC(=O)N1 163791462 344230266 /nfs/dbraw/zinc/23/02/66/344230266.db2.gz MGDAGSHQQRNXAD-WDSKDSINSA-N 0 0 143.186 0.157 10 0 ACAERN COC[C@@H](C)[C@H]1CC(=O)N1 163791827 344230270 /nfs/dbraw/zinc/23/02/70/344230270.db2.gz MGDAGSHQQRNXAD-PHDIDXHHSA-N 0 0 143.186 0.157 10 0 ACAERN CO[C@@H](C)C1N=NC(=S)N1C 163856539 344231747 /nfs/dbraw/zinc/23/17/47/344231747.db2.gz PITDGHZIZNYJQA-BYPYZUCNSA-N 0 0 173.241 0.811 10 0 ACAERN COC[C@@H](C)c1ncc[nH]c1=O 163898839 344232802 /nfs/dbraw/zinc/23/28/02/344232802.db2.gz SQIIVGWYXVONEJ-ZCFIWIBFSA-N 0 0 168.196 0.520 10 0 ACAERN CO[C@H](C)c1nc(CN)no1 163918844 344233134 /nfs/dbraw/zinc/23/31/34/344233134.db2.gz WLMDNEMFAQGHJG-SCSAIBSYSA-N 0 0 157.173 0.236 10 0 ACAERN CO[C@H](C)c1nnc2n1CCNC2 163940062 344234090 /nfs/dbraw/zinc/23/40/90/344234090.db2.gz CQWJFZYQCKCFJO-ZCFIWIBFSA-N 0 0 182.227 0.089 10 0 ACAERN CO[C@@H](C)c1ocnc1CO 163986136 344234639 /nfs/dbraw/zinc/23/46/39/344234639.db2.gz COFRVBWQPYSVBA-YFKPBYRVSA-N 0 0 157.169 0.874 10 0 ACAERN CO[C@@H](C)c1nnc(CN)s1 163969686 344234647 /nfs/dbraw/zinc/23/46/47/344234647.db2.gz YJAQWSLFRJXDTC-BYPYZUCNSA-N 0 0 173.241 0.704 10 0 ACAERN CCC(=O)C(C)(C)S(C)(=O)=O 164022404 344235070 /nfs/dbraw/zinc/23/50/70/344235070.db2.gz JDIXVSQHJZXCJQ-UHFFFAOYSA-N 0 0 178.253 0.789 10 0 ACAERN C[C@H](O)CCn1ccsc1=O 164076185 344236358 /nfs/dbraw/zinc/23/63/58/344236358.db2.gz CJXWZUIPBYPKBN-LURJTMIESA-N 0 0 173.237 0.681 10 0 ACAERN C[C@@H](O)CCn1ccsc1=O 164076288 344236377 /nfs/dbraw/zinc/23/63/77/344236377.db2.gz CJXWZUIPBYPKBN-ZCFIWIBFSA-N 0 0 173.237 0.681 10 0 ACAERN C[C@H](NN)c1cscn1 164087015 344237040 /nfs/dbraw/zinc/23/70/40/344237040.db2.gz XFQICZIUCPIWQA-BYPYZUCNSA-N 0 0 143.215 0.667 10 0 ACAERN Nc1c[nH]c(C(=O)N2CCCCO2)c1 164123277 344237408 /nfs/dbraw/zinc/23/74/08/344237408.db2.gz JNJPFVMIJZLNEZ-UHFFFAOYSA-N 0 0 195.222 0.765 10 0 ACAERN CN(C)c1nccc(CO)c1F 164135331 344237889 /nfs/dbraw/zinc/23/78/89/344237889.db2.gz GOQCLHGYYQWUHP-UHFFFAOYSA-N 0 0 170.187 0.779 10 0 ACAERN Nc1nccc(CO)c1F 164147084 344237893 /nfs/dbraw/zinc/23/78/93/344237893.db2.gz KXGQAFRIVRKYLR-UHFFFAOYSA-N 0 0 142.133 0.295 10 0 ACAERN CCNC(=O)c1cc[nH]c(=NN)c1F 164208036 344239328 /nfs/dbraw/zinc/23/93/28/344239328.db2.gz OYGJZCUCSOLIFO-UHFFFAOYSA-N 0 0 198.201 0.256 10 0 ACAERN CC[C@H]1CN(C(=S)NC)CCO1 164204130 344239355 /nfs/dbraw/zinc/23/93/55/344239355.db2.gz XQHNRHAEAJZCMT-ZETCQYMHSA-N 0 0 188.296 0.602 10 0 ACAERN O=C(c1ccnc(F)c1)N1CCCO1 164243367 344239602 /nfs/dbraw/zinc/23/96/02/344239602.db2.gz MEOTTXIGDQHFIJ-UHFFFAOYSA-N 0 0 196.181 0.998 10 0 ACAERN OC1CCC(OCc2ncon2)CC1 164212488 344239628 /nfs/dbraw/zinc/23/96/28/344239628.db2.gz CDZAZEVHEGUHQU-UHFFFAOYSA-N 0 0 198.222 0.890 10 0 ACAERN CNC(=S)N(C)CC(F)(F)F 164215205 344239919 /nfs/dbraw/zinc/23/99/19/344239919.db2.gz JBLWGAZZUKJVBW-UHFFFAOYSA-N 0 0 186.202 0.985 10 0 ACAERN CC[C@H](C)Cc1nc(N)n[nH]1 164280228 344240696 /nfs/dbraw/zinc/24/06/96/344240696.db2.gz JEAVJGVRIVIFEC-YFKPBYRVSA-N 0 0 154.217 0.976 10 0 ACAERN O=C(Cc1cccnc1)N1CCCO1 164340448 344242489 /nfs/dbraw/zinc/24/24/89/344242489.db2.gz AXYKFCZWDUPNPA-UHFFFAOYSA-N 0 0 192.218 0.788 10 0 ACAERN O=C(c1ccon1)N1CCCO1 164352779 344242649 /nfs/dbraw/zinc/24/26/49/344242649.db2.gz OCHVFUHYIDRUJX-UHFFFAOYSA-N 0 0 168.152 0.452 10 0 ACAERN Cn1ccnc1C(=O)N1CCCCO1 164382002 344244288 /nfs/dbraw/zinc/24/42/88/344244288.db2.gz ASBICCCBUBQJSC-UHFFFAOYSA-N 0 0 195.222 0.588 10 0 ACAERN Cc1cncc(CN2CC(CO)C2)c1 164426663 344244839 /nfs/dbraw/zinc/24/48/39/344244839.db2.gz DMEUECDTEHXAEH-UHFFFAOYSA-N 0 0 192.262 0.814 10 0 ACAERN Cc1nc(C)c(CN2CC(CO)C2)o1 164411579 344244855 /nfs/dbraw/zinc/24/48/55/344244855.db2.gz SMYBMSSLWDFJQN-UHFFFAOYSA-N 0 0 196.250 0.716 10 0 ACAERN CCNC(=S)Nc1cn[nH]c1 164193963 344239476 /nfs/dbraw/zinc/23/94/76/344239476.db2.gz QMXBJSFCEFEMIW-UHFFFAOYSA-N 0 0 170.241 0.716 10 0 ACAERN NC(=O)NCc1cncs1 164712376 344250531 /nfs/dbraw/zinc/25/05/31/344250531.db2.gz QJNDNLCBJVGRRK-UHFFFAOYSA-N 0 0 157.198 0.311 10 0 ACAERN CNC(=S)NCc1cncs1 164706326 344250598 /nfs/dbraw/zinc/25/05/98/344250598.db2.gz RIIZTTDKIXYTNF-UHFFFAOYSA-N 0 0 187.293 0.737 10 0 ACAERN CCn1nccc1[C@@H]1CC(=O)N[C@H]1C 164996616 344256734 /nfs/dbraw/zinc/25/67/34/344256734.db2.gz UAOWVMYTXRXWIG-JGVFFNPUSA-N 0 0 193.250 0.895 10 0 ACAERN CSCC(=O)N[C@@H](C)C[C@H](C)O 165118145 344258562 /nfs/dbraw/zinc/25/85/62/344258562.db2.gz RYGDCOYTZRWQPC-BQBZGAKWSA-N 0 0 191.296 0.625 10 0 ACAERN NC(=O)c1cn(-c2nccs2)cn1 165114995 344258585 /nfs/dbraw/zinc/25/85/85/344258585.db2.gz SCBYFRYGZFCWRX-UHFFFAOYSA-N 0 0 194.219 0.428 10 0 ACAERN Cn1nccc1[C@@H]1CNC(=O)C1 164806572 344252745 /nfs/dbraw/zinc/25/27/45/344252745.db2.gz NPGBHBWPQSTJTF-LURJTMIESA-N 0 0 165.196 0.024 10 0 ACAERN O=C1Nc2c(ccc3c2CCO3)C1=O 164819538 344253125 /nfs/dbraw/zinc/25/31/25/344253125.db2.gz MZXCOIIEJHXHBP-UHFFFAOYSA-N 0 0 189.170 0.756 10 0 ACAERN CS(=O)(=O)Nc1cccc(F)n1 165160390 344259022 /nfs/dbraw/zinc/25/90/22/344259022.db2.gz CEGYLSSRSIIEEU-UHFFFAOYSA-N 0 0 190.199 0.592 10 0 ACAERN CC(C)Nc1cc(=O)[nH]cn1 165164731 344259041 /nfs/dbraw/zinc/25/90/41/344259041.db2.gz RVJKUCTUDOPUBQ-UHFFFAOYSA-N 0 0 153.185 0.590 10 0 ACAERN COC(=O)CNc1cc(=O)[nH]c(C)n1 165174294 344259566 /nfs/dbraw/zinc/25/95/66/344259566.db2.gz IAVYJNNJXNGXFU-UHFFFAOYSA-N 0 0 197.194 0.076 10 0 ACAERN NC(=S)Nc1cccc(CO)c1 165217752 344260021 /nfs/dbraw/zinc/26/00/21/344260021.db2.gz GPJZYRQYDDAMMF-UHFFFAOYSA-N 0 0 182.248 0.834 10 0 ACAERN C[C@@H](C[C@@H](C)O)N1C(=O)C=CC1=O 165218931 344260029 /nfs/dbraw/zinc/26/00/29/344260029.db2.gz FJOVKTGERVOVGA-NKWVEPMBSA-N 0 0 183.207 0.071 10 0 ACAERN COC(=O)c1c(OC)ccnc1OC 165254420 344260913 /nfs/dbraw/zinc/26/09/13/344260913.db2.gz YWBQULOOLVCBBB-UHFFFAOYSA-N 0 0 197.190 0.885 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1ncc[nH]c1=O 165342799 344262175 /nfs/dbraw/zinc/26/21/75/344262175.db2.gz KTOXQRAOYILPCW-RNFRBKRXSA-N 0 0 179.223 0.838 10 0 ACAERN CC(C)[C@@H](O)CNc1cc(=O)[nH]cn1 165333753 344262179 /nfs/dbraw/zinc/26/21/79/344262179.db2.gz OPYRWHBXSVEPKR-ZETCQYMHSA-N 0 0 197.238 0.199 10 0 ACAERN CC(C)[C@H](O)CNc1cc(=O)[nH]cn1 165333637 344262373 /nfs/dbraw/zinc/26/23/73/344262373.db2.gz OPYRWHBXSVEPKR-SSDOTTSWSA-N 0 0 197.238 0.199 10 0 ACAERN Cc1nc(OC2COC2)ccc1N 165342766 344262384 /nfs/dbraw/zinc/26/23/84/344262384.db2.gz WFIIJTJRJDFWKM-UHFFFAOYSA-N 0 0 180.207 0.750 10 0 ACAERN CCN(C)c1cc(=O)[nH]c(C)n1 165381290 344262966 /nfs/dbraw/zinc/26/29/66/344262966.db2.gz XEYIYXPXLHJZKB-UHFFFAOYSA-N 0 0 167.212 0.947 10 0 ACAERN O=c1cc(NC2CCC2)cn[nH]1 165386129 344262975 /nfs/dbraw/zinc/26/29/75/344262975.db2.gz FSRURTGALCYBET-UHFFFAOYSA-N 0 0 165.196 0.734 10 0 ACAERN CCN(C)c1ncc[nH]c1=O 165381441 344262985 /nfs/dbraw/zinc/26/29/85/344262985.db2.gz AHRHPUOCPYBQNP-UHFFFAOYSA-N 0 0 153.185 0.226 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cn[nH]c(=O)c1 165384964 344262994 /nfs/dbraw/zinc/26/29/94/344262994.db2.gz SMCFXGWHHOTYGX-FSPLSTOPSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cn[nH]c(=O)c1 165385093 344263011 /nfs/dbraw/zinc/26/30/11/344263011.db2.gz SMCFXGWHHOTYGX-IYSWYEEDSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cn[nH]c(=O)c1 165384833 344263013 /nfs/dbraw/zinc/26/30/13/344263013.db2.gz SMCFXGWHHOTYGX-VDTYLAMSSA-N 0 0 165.196 0.590 10 0 ACAERN Cn1nnnc1-c1cc(N)cc(F)c1 165432632 344263919 /nfs/dbraw/zinc/26/39/19/344263919.db2.gz GZRJLIZNAWTJEK-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN Cc1cc(CO)cc(OC2COC2)n1 165595515 344266654 /nfs/dbraw/zinc/26/66/54/344266654.db2.gz IGMMEOLPBQIPON-UHFFFAOYSA-N 0 0 195.218 0.660 10 0 ACAERN O=C1CCC[C@@H](OC2COC2)C1 165585747 344266660 /nfs/dbraw/zinc/26/66/60/344266660.db2.gz NPPHAEMWZWOKIA-MRVPVSSYSA-N 0 0 170.208 0.914 10 0 ACAERN O[C@H]1CCC[C@@H](OC2COC2)C1 165622959 344267111 /nfs/dbraw/zinc/26/71/11/344267111.db2.gz UVVRHPVPJWLBJR-JGVFFNPUSA-N 0 0 172.224 0.705 10 0 ACAERN O[C@@H]1CCC[C@@H](OC2COC2)C1 165623093 344267119 /nfs/dbraw/zinc/26/71/19/344267119.db2.gz UVVRHPVPJWLBJR-HTQZYQBOSA-N 0 0 172.224 0.705 10 0 ACAERN O[C@@H]1CCC[C@@H]1OC1COC1 165626906 344267128 /nfs/dbraw/zinc/26/71/28/344267128.db2.gz UIEFIEFGLQJKBA-SFYZADRCSA-N 0 0 158.197 0.315 10 0 ACAERN O[C@H]1CCC[C@H]1OC1COC1 165626543 344267129 /nfs/dbraw/zinc/26/71/29/344267129.db2.gz UIEFIEFGLQJKBA-JGVFFNPUSA-N 0 0 158.197 0.315 10 0 ACAERN [NH3+]Cc1cnccc1OC1COC1 165710708 344267788 /nfs/dbraw/zinc/26/77/88/344267788.db2.gz FWNXQYAGKSDWSW-UHFFFAOYSA-N 0 0 180.207 0.318 10 0 ACAERN COc1c(N[C@@H]2C[C@@H]2C)nc[nH]c1=O 165803555 344270113 /nfs/dbraw/zinc/27/01/13/344270113.db2.gz PURZVDVDKCKFLA-NTSWFWBYSA-N 0 0 195.222 0.599 10 0 ACAERN CNc1nccc(OC2COC2)n1 165800110 344270117 /nfs/dbraw/zinc/27/01/17/344270117.db2.gz DCUYDJHLAKWJLJ-UHFFFAOYSA-N 0 0 181.195 0.296 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nc[nH]c(=O)c1N 165801319 344270170 /nfs/dbraw/zinc/27/01/70/344270170.db2.gz ZXWBCDIYFNPUKC-WHFBIAKZSA-N 0 0 180.211 0.172 10 0 ACAERN Nc1ccc2nnc(Cl)n2n1 165827957 344270638 /nfs/dbraw/zinc/27/06/38/344270638.db2.gz KWMFPVNWGPVXBM-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN [NH3+]C1(c2csc(CO)n2)CC1 165845161 344271111 /nfs/dbraw/zinc/27/11/11/344271111.db2.gz SAQMXFKFNGYNJT-UHFFFAOYSA-N 0 0 170.237 0.583 10 0 ACAERN OCc1coc(N2CCCC2)n1 165949137 344272657 /nfs/dbraw/zinc/27/26/57/344272657.db2.gz KDCUJGSRGJQQFG-UHFFFAOYSA-N 0 0 168.196 0.767 10 0 ACAERN OCc1coc(N2CCC(O)CC2)n1 165952993 344272661 /nfs/dbraw/zinc/27/26/61/344272661.db2.gz CAJYTOARJBLBBY-UHFFFAOYSA-N 0 0 198.222 0.128 10 0 ACAERN C[C@H](O)[C@@H](C)n1cc(C(C)(C)O)nn1 165982647 344273197 /nfs/dbraw/zinc/27/31/97/344273197.db2.gz ZZRWLWMCHXEFAW-RQJHMYQMSA-N 0 0 199.254 0.447 10 0 ACAERN OCc1coc(N2CCCOCC2)n1 165978645 344273325 /nfs/dbraw/zinc/27/33/25/344273325.db2.gz KBCBSPKCTKBQEB-UHFFFAOYSA-N 0 0 198.222 0.394 10 0 ACAERN Cc1cnn(-c2nc(CO)co2)c1 165997283 344273327 /nfs/dbraw/zinc/27/33/27/344273327.db2.gz WXSOHPJSBAURBY-UHFFFAOYSA-N 0 0 179.179 0.661 10 0 ACAERN OCc1coc(O[C@H]2CCOC2)n1 166017389 344273755 /nfs/dbraw/zinc/27/37/55/344273755.db2.gz KNSZXOCURBKYFI-ZETCQYMHSA-N 0 0 185.179 0.335 10 0 ACAERN CCSc1nc(C(N)=O)ccc1N 166018891 344273789 /nfs/dbraw/zinc/27/37/89/344273789.db2.gz OSDQJBFNMKGCIK-UHFFFAOYSA-N 0 0 197.263 0.875 10 0 ACAERN OCc1coc(O[C@@H]2CCOC2)n1 166017262 344273805 /nfs/dbraw/zinc/27/38/05/344273805.db2.gz KNSZXOCURBKYFI-SSDOTTSWSA-N 0 0 185.179 0.335 10 0 ACAERN CNC(=O)Nc1cnoc1C 166035461 344273847 /nfs/dbraw/zinc/27/38/47/344273847.db2.gz XTAZMSYHVIXQRT-UHFFFAOYSA-N 0 0 155.157 0.734 10 0 ACAERN Cn1nccc1NCc1ncc[nH]1 166124323 344275511 /nfs/dbraw/zinc/27/55/11/344275511.db2.gz BRPUITIAGGVGIK-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN Cc1ccnc2c1NC(=O)CO2 166155732 344275541 /nfs/dbraw/zinc/27/55/41/344275541.db2.gz RLGQPXISQBSASS-UHFFFAOYSA-N 0 0 164.164 0.721 10 0 ACAERN NC(=O)[C@H]1CC[C@@H](C(F)(F)F)C[NH2+]1 166159669 344275546 /nfs/dbraw/zinc/27/55/46/344275546.db2.gz CFAWNAKNBQRBHS-RFZPGFLSSA-N 0 0 196.172 0.402 10 0 ACAERN Cn1nccc1NCc1c[nH]cn1 166127016 344275552 /nfs/dbraw/zinc/27/55/52/344275552.db2.gz AAPRXRFKKZOWFH-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN CC(C)(CO)c1nc2cncnc2[nH]1 165867042 344271686 /nfs/dbraw/zinc/27/16/86/344271686.db2.gz BQRXSRPDANWUGW-UHFFFAOYSA-N 0 0 192.222 0.623 10 0 ACAERN Cc1nc(NN(C)C)cc(=O)[nH]1 165884818 344272000 /nfs/dbraw/zinc/27/20/00/344272000.db2.gz VOLDQXQWVGFTSZ-UHFFFAOYSA-N 0 0 168.200 0.379 10 0 ACAERN CC(C)Nc1cncc(CO)n1 166278583 344277876 /nfs/dbraw/zinc/27/78/76/344277876.db2.gz BKFJCBADPPTFQQ-UHFFFAOYSA-N 0 0 167.212 0.789 10 0 ACAERN CCCn1cnc(Cl)c(N)c1=O 166283660 344277988 /nfs/dbraw/zinc/27/79/88/344277988.db2.gz IPBMNEAUGJQYQI-UHFFFAOYSA-N 0 0 187.630 0.889 10 0 ACAERN CCNc1ncc(CO)c(C)n1 166276124 344277989 /nfs/dbraw/zinc/27/79/89/344277989.db2.gz YWQQVTNZSKJWGW-UHFFFAOYSA-N 0 0 167.212 0.709 10 0 ACAERN OCc1coc(NC2CC2)n1 166281846 344277990 /nfs/dbraw/zinc/27/79/90/344277990.db2.gz KSMVUUBWRLVGIN-UHFFFAOYSA-N 0 0 154.169 0.741 10 0 ACAERN CC(C)Nc1nc(CO)co1 166279771 344277993 /nfs/dbraw/zinc/27/79/93/344277993.db2.gz WFPWOCOUDWEYRY-UHFFFAOYSA-N 0 0 156.185 0.987 10 0 ACAERN CC1(C)CC[C@H](CN2CC(O)C2)O1 166286555 344278485 /nfs/dbraw/zinc/27/84/85/344278485.db2.gz KDXSNFQZYHJGLK-SECBINFHSA-N 0 0 185.267 0.621 10 0 ACAERN CNc1ccncc1C[NH2+]C 166296993 344278511 /nfs/dbraw/zinc/27/85/11/344278511.db2.gz JKKGSGSTNABBCU-UHFFFAOYSA-N 0 0 151.213 0.843 10 0 ACAERN CNc1nc(CNC2CC2)co1 166297645 344278516 /nfs/dbraw/zinc/27/85/16/344278516.db2.gz KBIFGCLWBFFIFC-UHFFFAOYSA-N 0 0 167.212 0.968 10 0 ACAERN OCCNc1cccc2nccn12 166405637 344281254 /nfs/dbraw/zinc/28/12/54/344281254.db2.gz UYFOJIAZHGTSOE-UHFFFAOYSA-N 0 0 177.207 0.739 10 0 ACAERN CNc1cc(C(N)=O)cc(C)n1 166465320 344282608 /nfs/dbraw/zinc/28/26/08/344282608.db2.gz KUMDUZNEOZHEAD-UHFFFAOYSA-N 0 0 165.196 0.531 10 0 ACAERN CNC(=O)c1cnc2ccccn12 166478822 344283061 /nfs/dbraw/zinc/28/30/61/344283061.db2.gz CBFHJANNTSEDEU-UHFFFAOYSA-N 0 0 175.191 0.694 10 0 ACAERN COc1cnc(N[C@@H](C)CO)nc1 167028390 344295344 /nfs/dbraw/zinc/29/53/44/344295344.db2.gz CFEQJUYBXJNZOU-LURJTMIESA-N 0 0 183.211 0.278 10 0 ACAERN CCOc1nc2ncnc(N)c2[nH]1 167339825 344303042 /nfs/dbraw/zinc/30/30/42/344303042.db2.gz CJJWMNSMAOPAHV-UHFFFAOYSA-N 0 0 179.183 0.334 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1n[nH]c(N)n1 167360141 344303477 /nfs/dbraw/zinc/30/34/77/344303477.db2.gz VOFFVZCLAIBHGO-RFZPGFLSSA-N 0 0 167.216 0.455 10 0 ACAERN C[C@H]1C[C@@H]1CNc1n[nH]c(N)n1 167360231 344303535 /nfs/dbraw/zinc/30/35/35/344303535.db2.gz VOFFVZCLAIBHGO-CRCLSJGQSA-N 0 0 167.216 0.455 10 0 ACAERN CC[C@@H]([NH3+])[C@H]1CCCCS1(=O)=O 166758757 344288468 /nfs/dbraw/zinc/28/84/68/344288468.db2.gz DEBOYGDXESTWCC-HTQZYQBOSA-N 0 0 191.296 0.691 10 0 ACAERN CC(C)[C@H]1CCN(c2n[nH]c(N)n2)C1 166822287 344289563 /nfs/dbraw/zinc/28/95/63/344289563.db2.gz ZUTYMYLMNVOOFQ-ZETCQYMHSA-N 0 0 195.270 0.869 10 0 ACAERN CC(C)[C@H](NN)c1ccnn1C 166823043 344289738 /nfs/dbraw/zinc/28/97/38/344289738.db2.gz MVJMDKKVUYGSST-QMMMGPOBSA-N 0 0 168.244 0.581 10 0 ACAERN O=C1CCSC(=O)N1C[C@@H]1CO1 166864578 344291101 /nfs/dbraw/zinc/29/11/01/344291101.db2.gz SESSFLPCTHDABT-RXMQYKEDSA-N 0 0 187.220 0.471 10 0 ACAERN C[C@H]1CCN2C(=O)NC(=O)[C@H]2C1 167570142 344308371 /nfs/dbraw/zinc/30/83/71/344308371.db2.gz YMXWYZXGFYTZPF-NTSWFWBYSA-N 0 0 168.196 0.337 10 0 ACAERN CN(CCCC#N)C(=O)[C@@H]1CCCO1 167567114 344308372 /nfs/dbraw/zinc/30/83/72/344308372.db2.gz XMRRUMCVYCFYHK-VIFPVBQESA-N 0 0 196.250 0.928 10 0 ACAERN COc1nccnc1C1(F)CNC1 167613662 344309463 /nfs/dbraw/zinc/30/94/63/344309463.db2.gz YVNOXWPIVCOCPG-UHFFFAOYSA-N 0 0 183.186 0.253 10 0 ACAERN C[C@@H]1C[C@H]1CNc1n[nH]c(N)n1 167360337 344303555 /nfs/dbraw/zinc/30/35/55/344303555.db2.gz VOFFVZCLAIBHGO-UHNVWZDZSA-N 0 0 167.216 0.455 10 0 ACAERN C[C@H]1C[C@H]1CN1CC(=O)NC1=O 167362953 344303604 /nfs/dbraw/zinc/30/36/04/344303604.db2.gz SNCPUABNLBKWKX-WDSKDSINSA-N 0 0 168.196 0.194 10 0 ACAERN COc1nccnc1[C@@]1(O)CCOC1 167449387 344305499 /nfs/dbraw/zinc/30/54/99/344305499.db2.gz BKOZRHMHMWVBJP-SECBINFHSA-N 0 0 196.206 0.093 10 0 ACAERN Cn1cc([C@H]([NH3+])C2=CCCO2)cn1 168192510 344323947 /nfs/dbraw/zinc/32/39/47/344323947.db2.gz OQVJRHYTCZHBLD-VIFPVBQESA-N 0 0 179.223 0.724 10 0 ACAERN NN[C@@H](C1=CCCCO1)[C@H]1CCCO1 167897661 344316532 /nfs/dbraw/zinc/31/65/32/344316532.db2.gz HQQHVJIFYGEFEX-ZJUUUORDSA-N 0 0 198.266 0.692 10 0 ACAERN C[C@@H](CC(F)(F)F)NN 167892448 344316541 /nfs/dbraw/zinc/31/65/41/344316541.db2.gz FTZSVVZYLFVNBK-VKHMYHEASA-N 0 0 142.124 0.791 10 0 ACAERN O=S1(=O)CCCC[C@@H]1C1(O)CC1 167905510 344316553 /nfs/dbraw/zinc/31/65/53/344316553.db2.gz NSACFIMCDNMWHM-SSDOTTSWSA-N 0 0 190.264 0.479 10 0 ACAERN C[C@H](CC(F)(F)F)NN 167892552 344316556 /nfs/dbraw/zinc/31/65/56/344316556.db2.gz FTZSVVZYLFVNBK-GSVOUGTGSA-N 0 0 142.124 0.791 10 0 ACAERN NN[C@@H](C1=CCCCO1)c1cn[nH]n1 167917683 344317213 /nfs/dbraw/zinc/31/72/13/344317213.db2.gz KQJTZVNNJWKQFM-MRVPVSSYSA-N 0 0 195.226 0.003 10 0 ACAERN NN[C@H](C1=CCCCO1)c1cn[nH]n1 167917569 344317227 /nfs/dbraw/zinc/31/72/27/344317227.db2.gz KQJTZVNNJWKQFM-QMMMGPOBSA-N 0 0 195.226 0.003 10 0 ACAERN C[NH+](C)CC1(C(=O)[O-])CCC1 168460525 344331383 /nfs/dbraw/zinc/33/13/83/344331383.db2.gz ILAXUTGIQWPDHI-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN NN[C@H](C1=CCCO1)[C@@H]1CCCOC1 168577785 344333130 /nfs/dbraw/zinc/33/31/30/344333130.db2.gz PBNBDEOATKUBOA-SCZZXKLOSA-N 0 0 198.266 0.549 10 0 ACAERN NN[C@H](C1=CCCO1)c1ccnnc1 168665738 344334443 /nfs/dbraw/zinc/33/44/43/344334443.db2.gz GUFSAHIFCFOIJU-VIFPVBQESA-N 0 0 192.222 0.285 10 0 ACAERN O[C@@H](C1=CCCCO1)c1cn[nH]n1 168707335 344334924 /nfs/dbraw/zinc/33/49/24/344334924.db2.gz JCAFSVONMRPQCD-MRVPVSSYSA-N 0 0 181.195 0.532 10 0 ACAERN O[C@H](C1=CCCCO1)c1nc[nH]n1 168687487 344335052 /nfs/dbraw/zinc/33/50/52/344335052.db2.gz WEQZHRCAFZABGJ-SSDOTTSWSA-N 0 0 181.195 0.532 10 0 ACAERN C[C@H](CO)SCCCO 168782742 344336955 /nfs/dbraw/zinc/33/69/55/344336955.db2.gz IBCSXIPDSULHRQ-ZCFIWIBFSA-N 0 0 150.243 0.483 10 0 ACAERN NN[C@H](c1cncnc1)c1ccco1 168788411 344337506 /nfs/dbraw/zinc/33/75/06/344337506.db2.gz RAHRUQQWKNYXAM-SECBINFHSA-N 0 0 190.206 0.622 10 0 ACAERN NN[C@@H](c1cncnc1)c1ccco1 168788488 344337768 /nfs/dbraw/zinc/33/77/68/344337768.db2.gz RAHRUQQWKNYXAM-VIFPVBQESA-N 0 0 190.206 0.622 10 0 ACAERN OCc1noc(-c2ccc(F)cn2)n1 168850932 344338550 /nfs/dbraw/zinc/33/85/50/344338550.db2.gz UVRBVWKHRGPJRJ-UHFFFAOYSA-N 0 0 195.153 0.763 10 0 ACAERN C[C@H](O)c1noc(-c2cnn(C)c2)n1 168887151 344339009 /nfs/dbraw/zinc/33/90/09/344339009.db2.gz XSUHEGKIOWGEGS-YFKPBYRVSA-N 0 0 194.194 0.523 10 0 ACAERN COC(=O)N[C@H]1C[C@H](O)C1(C)C 168386123 344329728 /nfs/dbraw/zinc/32/97/28/344329728.db2.gz QQKNGMXXFGMVMI-WDSKDSINSA-N 0 0 173.212 0.502 10 0 ACAERN CN(C)C(=O)N[C@@H]1C[C@H](O)C1(C)C 168379693 344329969 /nfs/dbraw/zinc/32/99/69/344329969.db2.gz FNKCXKDPJQWJBD-RQJHMYQMSA-N 0 0 186.255 0.417 10 0 ACAERN CC1(C)[C@@H](N2CCOC2=O)C[C@H]1O 168413179 344330203 /nfs/dbraw/zinc/33/02/03/344330203.db2.gz OLVPBXWMWSRULD-NKWVEPMBSA-N 0 0 185.223 0.598 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1N1CCCNC1=O 168410920 344330204 /nfs/dbraw/zinc/33/02/04/344330204.db2.gz CIFUUCJVQKKQQU-YUMQZZPRSA-N 0 0 198.266 0.561 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1N1CCNC1=O 168407669 344330207 /nfs/dbraw/zinc/33/02/07/344330207.db2.gz DDFIXFKAYPKWIN-RNFRBKRXSA-N 0 0 184.239 0.171 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1N1C(=O)C=CC1=O 168401818 344330321 /nfs/dbraw/zinc/33/03/21/344330321.db2.gz JKEJBITVEIZTDL-RNFRBKRXSA-N 0 0 195.218 0.071 10 0 ACAERN C/C=C/CCN1CC(=O)N[C@@H](C)C1=O 168990766 344342170 /nfs/dbraw/zinc/34/21/70/344342170.db2.gz HXEDDVALICERGG-RTMURIBGSA-N 0 0 196.250 0.300 10 0 ACAERN C[C@H]([C@H]1CCCO1)N1CCNC1=O 169082226 344343845 /nfs/dbraw/zinc/34/38/45/344343845.db2.gz NMCODIXNDBRSSJ-HTQZYQBOSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@H]([C@@H]1CCCO1)N1CCNC1=O 169081979 344343879 /nfs/dbraw/zinc/34/38/79/344343879.db2.gz NMCODIXNDBRSSJ-YUMQZZPRSA-N 0 0 184.239 0.579 10 0 ACAERN O=C1NCCN1C[C@@H]1CCCCO1 169086078 344343896 /nfs/dbraw/zinc/34/38/96/344343896.db2.gz CBVCJEUDVILXQX-QMMMGPOBSA-N 0 0 184.239 0.581 10 0 ACAERN C[C@H]([C@@H]1CCCO1)N1CCNC1=O 169082058 344343913 /nfs/dbraw/zinc/34/39/13/344343913.db2.gz NMCODIXNDBRSSJ-SFYZADRCSA-N 0 0 184.239 0.579 10 0 ACAERN CCCc1n[nH]cc1C(N)=O 169089965 344344429 /nfs/dbraw/zinc/34/44/29/344344429.db2.gz CTHKLODBOLXUFJ-UHFFFAOYSA-N 0 0 153.185 0.461 10 0 ACAERN O=C1NCCN1[C@@H]1CCCOC1 169112985 344345710 /nfs/dbraw/zinc/34/57/10/344345710.db2.gz YCEOXVVWIXIURQ-SSDOTTSWSA-N 0 0 170.212 0.191 10 0 ACAERN O=C1NCCCN1C[C@@H]1CCCO1 169130794 344346493 /nfs/dbraw/zinc/34/64/93/344346493.db2.gz XCWHZXMEWKZPLN-QMMMGPOBSA-N 0 0 184.239 0.581 10 0 ACAERN Cn1cc(N2CCCNC2=O)cn1 169143084 344346689 /nfs/dbraw/zinc/34/66/89/344346689.db2.gz MZIWXTXNOLPUAL-UHFFFAOYSA-N 0 0 180.211 0.340 10 0 ACAERN O=C1NCCCN1C[C@H]1CCC[C@H]1O 169180972 344347831 /nfs/dbraw/zinc/34/78/31/344347831.db2.gz PKVOERQXXOOMTL-RKDXNWHRSA-N 0 0 198.266 0.563 10 0 ACAERN O=C1NCCCN1[C@H]1CCOC1 169184603 344347934 /nfs/dbraw/zinc/34/79/34/344347934.db2.gz OKNUQUCQEWQRRA-ZETCQYMHSA-N 0 0 170.212 0.191 10 0 ACAERN C[C@@]1(CN2CCCNC2=O)CCCO1 169186041 344348564 /nfs/dbraw/zinc/34/85/64/344348564.db2.gz ZHUKIWVDWFECPK-JTQLQIEISA-N 0 0 198.266 0.971 10 0 ACAERN O=C(Nc1ccccc1O)OCCO 169218836 344348776 /nfs/dbraw/zinc/34/87/76/344348776.db2.gz DPBGRFRQKPYUGA-UHFFFAOYSA-N 0 0 197.190 0.933 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@H](O)c1cncnc1 169219928 344349091 /nfs/dbraw/zinc/34/90/91/344349091.db2.gz OHEQBPSZRYHWTK-FXBDTBDDSA-N 0 0 194.234 0.935 10 0 ACAERN C[C@@H](CO)Nc1ccn2nccc2n1 169239356 344349613 /nfs/dbraw/zinc/34/96/13/344349613.db2.gz HACIUPSHWNHIEH-ZETCQYMHSA-N 0 0 192.222 0.522 10 0 ACAERN OCCSc1ccn2nccc2n1 169253812 344350006 /nfs/dbraw/zinc/35/00/06/344350006.db2.gz BDLTXZCZKNXMEN-UHFFFAOYSA-N 0 0 195.247 0.814 10 0 ACAERN COC(=O)CNc1cnc(C)c(C)n1 169276486 344350521 /nfs/dbraw/zinc/35/05/21/344350521.db2.gz FREGXLRSHGDFAE-UHFFFAOYSA-N 0 0 195.222 0.678 10 0 ACAERN CC1(C)O[C@@H]2C=[N+]([O-])C[C@H]2O1 169537631 344350793 /nfs/dbraw/zinc/35/07/93/344350793.db2.gz CJEMIAWOQKXVGI-PHDIDXHHSA-N 0 0 157.169 0.101 10 0 ACAERN CCOC(=O)c1cncc(=O)[nH]1 169725074 344351275 /nfs/dbraw/zinc/35/12/75/344351275.db2.gz QLMLSBZFFOQIPE-UHFFFAOYSA-N 0 0 168.152 0.359 10 0 ACAERN O=C1SC(=S)SC1=O 169644913 344351302 /nfs/dbraw/zinc/35/13/02/344351302.db2.gz JRHUNGZHGQCWKC-UHFFFAOYSA-N 0 0 164.232 0.805 10 0 ACAERN CCC1SC(N)=NC1=O 169730112 344351755 /nfs/dbraw/zinc/35/17/55/344351755.db2.gz XTAVWWMRYMZGNY-UHFFFAOYSA-N 0 0 144.199 0.993 10 0 ACAERN CNC(=O)c1ccnc(C)c1 170234338 344353139 /nfs/dbraw/zinc/35/31/39/344353139.db2.gz BEOCDHPKJSUQAS-UHFFFAOYSA-N 0 0 150.181 0.750 10 0 ACAERN CCOC(=O)N1CC[C@H](O)C1(C)C 170266428 344353641 /nfs/dbraw/zinc/35/36/41/344353641.db2.gz IYRFIERPUHDTNC-ZETCQYMHSA-N 0 0 187.239 0.988 10 0 ACAERN COC(=O)[C@H]1C[C@H]1C(=O)NC1CC1 200111141 344362926 /nfs/dbraw/zinc/36/29/26/344362926.db2.gz CCMCGLOOUGNSKO-RQJHMYQMSA-N 0 0 183.207 0.074 10 0 ACAERN CCOC(=O)C(C)=C(N)N 200245671 344362933 /nfs/dbraw/zinc/36/29/33/344362933.db2.gz JIAFEOAGRAKRKP-BYPYZUCNSA-N 0 0 144.174 0.122 10 0 ACAERN CCNC(=O)c1nccc(C)n1 200164395 344362939 /nfs/dbraw/zinc/36/29/39/344362939.db2.gz GURVAJXKZDLGMF-UHFFFAOYSA-N 0 0 165.196 0.535 10 0 ACAERN CS(=O)(=O)N1CCC(F)(F)C1 200156837 344362940 /nfs/dbraw/zinc/36/29/40/344362940.db2.gz BGDKUHJRDFXOTA-UHFFFAOYSA-N 0 0 185.195 0.287 10 0 ACAERN CSCCN1C(=O)C[C@@H](C)C1=O 200177517 344362953 /nfs/dbraw/zinc/36/29/53/344362953.db2.gz NUOAIOATHBGOCE-ZCFIWIBFSA-N 0 0 187.264 0.744 10 0 ACAERN CCOC(=O)COCCSC 200177108 344362974 /nfs/dbraw/zinc/36/29/74/344362974.db2.gz DPIXODHSWHQDCJ-UHFFFAOYSA-N 0 0 178.253 0.929 10 0 ACAERN CC(C)(C)C(=O)N[C@@H]1CCNC1=O 200168848 344362986 /nfs/dbraw/zinc/36/29/86/344362986.db2.gz MLXSBMUMUQWTQK-ZCFIWIBFSA-N 0 0 184.239 0.037 10 0 ACAERN O[C@H]1CCCC[C@H]2O[C@@H]12 200231780 344362990 /nfs/dbraw/zinc/36/29/90/344362990.db2.gz CFFJWXKNBGSSCZ-XVMARJQXSA-N 0 0 128.171 0.689 10 0 ACAERN CCSCCN1C(=O)CCC1=O 202578526 344367278 /nfs/dbraw/zinc/36/72/78/344367278.db2.gz HJQMRYNLTYWBLS-UHFFFAOYSA-N 0 0 187.264 0.889 10 0 ACAERN COC(C)(C)C(=O)NC(C)C 202577235 344367347 /nfs/dbraw/zinc/36/73/47/344367347.db2.gz PKVASXNEYFSKDZ-UHFFFAOYSA-N 0 0 159.229 0.936 10 0 ACAERN C1CO[C@@]2(C1)CCOC2 204038087 344368772 /nfs/dbraw/zinc/36/87/72/344368772.db2.gz GLLLUXLLKTVONO-ZETCQYMHSA-N 0 0 128.171 0.956 10 0 ACAERN CN[C@H](C#N)CC1CCN(OC)CC1 204001094 344368833 /nfs/dbraw/zinc/36/88/33/344368833.db2.gz JCCKKUBNGFLBQA-JTQLQIEISA-N 0 0 197.282 0.761 10 0 ACAERN CCC(CC)[C@H](NC=O)C(=O)OC 202500579 344367204 /nfs/dbraw/zinc/36/72/04/344367204.db2.gz ZSLWYFVCRZXNAK-QMMMGPOBSA-N 0 0 187.239 0.710 10 0 ACAERN OC[C@@H](O)c1ccc([C@@H]2CO2)cc1 207472445 344376156 /nfs/dbraw/zinc/37/61/56/344376156.db2.gz FDNWQDUKPWEYNK-ZJUUUORDSA-N 0 0 180.203 0.784 10 0 ACAERN CC[C@@H](Cn1cncn1)OC(C)=O 207012704 344376157 /nfs/dbraw/zinc/37/61/57/344376157.db2.gz WHQYLYBJWVDOTH-QMMMGPOBSA-N 0 0 183.211 0.620 10 0 ACAERN CC[C@H](Cn1cncn1)OC(C)=O 207012742 344376169 /nfs/dbraw/zinc/37/61/69/344376169.db2.gz WHQYLYBJWVDOTH-MRVPVSSYSA-N 0 0 183.211 0.620 10 0 ACAERN CC[C@H](C(=O)NC)N1CCCC1=O 210282372 344377044 /nfs/dbraw/zinc/37/70/44/344377044.db2.gz HOEOJRHZLXTICZ-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN CC(=O)[C@@H](O)[C@H](O)c1cccs1 209871790 344377114 /nfs/dbraw/zinc/37/71/14/344377114.db2.gz IGRSBLNSJJCYEW-HTQZYQBOSA-N 0 0 186.232 0.731 10 0 ACAERN O=C1C[C@@H](O)C[C@@H](c2ccccc2)N1 210968174 344377528 /nfs/dbraw/zinc/37/75/28/344377528.db2.gz NLJIQHTXGKLHRV-UWVGGRQHSA-N 0 0 191.230 0.999 10 0 ACAERN CC[C@@H](NC(C)=O)[C@H](C)NC(C)=O 211783392 344378558 /nfs/dbraw/zinc/37/85/58/344378558.db2.gz LKBMCOOMMPNJIQ-IMTBSYHQSA-N 0 0 186.255 0.426 10 0 ACAERN CCOC(=O)/C(F)=C/COC(C)=O 212325904 344380032 /nfs/dbraw/zinc/38/00/32/344380032.db2.gz HGSUYIFFAAUPTG-DAXSKMNVSA-N 0 0 190.170 0.966 10 0 ACAERN C[C@@H]1OC(=O)C[C@H]1[C@]1(C)C=CC(=O)O1 213163309 344380941 /nfs/dbraw/zinc/38/09/41/344380941.db2.gz WSOHQHMMDVGALV-PJKMHFRUSA-N 0 0 196.202 0.810 10 0 ACAERN Cc1nc(N(C)C)ncc1N 213459955 344381141 /nfs/dbraw/zinc/38/11/41/344381141.db2.gz JKGRUTXZQWYMDB-UHFFFAOYSA-N 0 0 152.201 0.433 10 0 ACAERN C[C@H]1CCC[C@@H](C)N1NC(N)=S 214949471 344384388 /nfs/dbraw/zinc/38/43/88/344384388.db2.gz SDYNYFAPXWZUEI-KNVOCYPGSA-N 0 0 187.312 0.998 10 0 ACAERN C[C@H]1CCC[C@H](C)N1NC(N)=S 214949520 344384458 /nfs/dbraw/zinc/38/44/58/344384458.db2.gz SDYNYFAPXWZUEI-BQBZGAKWSA-N 0 0 187.312 0.998 10 0 ACAERN COc1cnc(N(C)C)nc1N 214930875 344384464 /nfs/dbraw/zinc/38/44/64/344384464.db2.gz TZIQUMGQKKSZTR-UHFFFAOYSA-N 0 0 168.200 0.133 10 0 ACAERN NC(=O)[C@]1(O)CCc2c(F)cccc21 215027393 344384974 /nfs/dbraw/zinc/38/49/74/344384974.db2.gz WLTSUNQSMFYUCN-JTQLQIEISA-N 0 0 195.193 0.445 10 0 ACAERN CN(C)NCC(F)F 215005545 344384984 /nfs/dbraw/zinc/38/49/84/344384984.db2.gz RGXMXVOIHJJSKS-UHFFFAOYSA-N 0 0 124.134 0.318 10 0 ACAERN C[C@H]1CCC[C@@H](C)N1n1nnnc1N 215138859 344386444 /nfs/dbraw/zinc/38/64/44/344386444.db2.gz OUNPJPUNXBUSEP-KNVOCYPGSA-N 0 0 196.258 0.154 10 0 ACAERN CC[C@]1(c2nc(N)no2)CCC[NH2+]1 215211366 344387116 /nfs/dbraw/zinc/38/71/16/344387116.db2.gz XRPUNHFGAQRGFV-MRVPVSSYSA-N 0 0 182.227 0.641 10 0 ACAERN O=C1C[C@@H](CO)CN1N1CCCCC1 215218453 344387421 /nfs/dbraw/zinc/38/74/21/344387421.db2.gz XEMLUISZEMHVAY-SECBINFHSA-N 0 0 198.266 0.228 10 0 ACAERN COc1nccnc1F 216493955 344398155 /nfs/dbraw/zinc/39/81/55/344398155.db2.gz IIAPIKKFTGOIMB-UHFFFAOYSA-N 0 0 128.106 0.624 10 0 ACAERN CC1([C@@H]2C[C@@H](O)CCO2)COC1 217575329 344403458 /nfs/dbraw/zinc/40/34/58/344403458.db2.gz XFAQLXIPTJIBOJ-YUMQZZPRSA-N 0 0 172.224 0.563 10 0 ACAERN CC1([C@H]2CC(=O)CCO2)COC1 217575605 344403470 /nfs/dbraw/zinc/40/34/70/344403470.db2.gz CIVCOAGBUVFQIP-MRVPVSSYSA-N 0 0 170.208 0.771 10 0 ACAERN CC1([C@H]2C[C@@H](O)CCO2)COC1 217575418 344403474 /nfs/dbraw/zinc/40/34/74/344403474.db2.gz XFAQLXIPTJIBOJ-JGVFFNPUSA-N 0 0 172.224 0.563 10 0 ACAERN CC1([C@@H]2CC(=O)CCO2)COC1 217575532 344403515 /nfs/dbraw/zinc/40/35/15/344403515.db2.gz CIVCOAGBUVFQIP-QMMMGPOBSA-N 0 0 170.208 0.771 10 0 ACAERN O=C([O-])[C@@]1(CCF)CCC[NH2+]1 215638616 344390814 /nfs/dbraw/zinc/39/08/14/344390814.db2.gz SDYMWBPATVKORR-ZETCQYMHSA-N 0 0 161.176 0.553 10 0 ACAERN CN1CCO[C@@H]([C@@H](N)c2ccco2)C1 217887526 344408049 /nfs/dbraw/zinc/40/80/49/344408049.db2.gz PDHLHZXQGGCUEK-ZJUUUORDSA-N 0 0 196.250 0.610 10 0 ACAERN O=C1C/C(=C\[C@H]2CCCOC2)C(=O)N1 217968873 344408514 /nfs/dbraw/zinc/40/85/14/344408514.db2.gz RETRVGTZXOOKEB-VKDKVYATSA-N 0 0 195.218 0.386 10 0 ACAERN Nc1c(F)ccc2c1C[C@H](O)C2 217953145 344408524 /nfs/dbraw/zinc/40/85/24/344408524.db2.gz UWLHWQWMHFBCEI-ZCFIWIBFSA-N 0 0 167.183 0.867 10 0 ACAERN O=C1C/C(=C\c2ccco2)C(=O)N1 217966803 344408528 /nfs/dbraw/zinc/40/85/28/344408528.db2.gz DYMLXQXKVYXHTQ-GQCTYLIASA-N 0 0 177.159 0.710 10 0 ACAERN CCOC(=O)C[C@H](S)C(C)=O 217993953 344408961 /nfs/dbraw/zinc/40/89/61/344408961.db2.gz PXWUBEWKVIJPJX-LURJTMIESA-N 0 0 176.237 0.827 10 0 ACAERN CN1CCO[C@@H]([C@@H](O)c2ccco2)C1 217856080 344407028 /nfs/dbraw/zinc/40/70/28/344407028.db2.gz IXTSYHSYVIIIJQ-ZJUUUORDSA-N 0 0 197.234 0.644 10 0 ACAERN CCOC(=O)C[C@@H](O)C(C)(F)F 217856316 344407035 /nfs/dbraw/zinc/40/70/35/344407035.db2.gz RWXMLZJUHLKNHX-RXMQYKEDSA-N 0 0 182.166 0.956 10 0 ACAERN C[C@H](O)C[C@@H](C)[N@@H+]1CCOC[C@@H]1C 218709757 344415228 /nfs/dbraw/zinc/41/52/28/344415228.db2.gz XSKSDGFQIFNEIR-UTLUCORTSA-N 0 0 187.283 0.867 10 0 ACAERN C=CC(=O)N[C@H](C)[C@H](C)O 218735474 344415695 /nfs/dbraw/zinc/41/56/95/344415695.db2.gz ZFMGRCSVDVNVHT-RITPCOANSA-N 0 0 143.186 0.058 10 0 ACAERN CNC(=O)c1cc(Cl)ncc1N 218788198 344416286 /nfs/dbraw/zinc/41/62/86/344416286.db2.gz KOWRXHNYNVKDJO-UHFFFAOYSA-N 0 0 185.614 0.677 10 0 ACAERN NN=c1[nH]cc(-c2cn[nH]c2)cc1F 218830723 344416815 /nfs/dbraw/zinc/41/68/15/344416815.db2.gz AFRDVLHLKDMTHD-UHFFFAOYSA-N 0 0 193.185 0.896 10 0 ACAERN COC(=O)CC/C=C\CO 218857052 344417498 /nfs/dbraw/zinc/41/74/98/344417498.db2.gz JICKAALHTZLHAP-RQOWECAXSA-N 0 0 144.170 0.488 10 0 ACAERN CCNC(=O)N1CC(C)C1 219113191 344420164 /nfs/dbraw/zinc/42/01/64/344420164.db2.gz RUMNAAJCUPMLHT-UHFFFAOYSA-N 0 0 142.202 0.668 10 0 ACAERN CC(=O)[C@@H](C)N1CCO[C@@H](C)C1 218359966 344412096 /nfs/dbraw/zinc/41/20/96/344412096.db2.gz MLZFEMNBLBGLDA-JGVFFNPUSA-N 0 0 171.240 0.685 10 0 ACAERN NOCc1nnc(C2CC2)[nH]1 219242925 344421624 /nfs/dbraw/zinc/42/16/24/344421624.db2.gz XSLNRHATNVMLNR-UHFFFAOYSA-N 0 0 154.173 0.072 10 0 ACAERN Nc1cc(C(=O)NC2CC2)ccc1O 219339954 344422635 /nfs/dbraw/zinc/42/26/35/344422635.db2.gz VSPRFUHXZZUOLM-UHFFFAOYSA-N 0 0 192.218 0.867 10 0 ACAERN CCCOCC(=O)N[C@H]1C[C@H]1C 219343438 344422639 /nfs/dbraw/zinc/42/26/39/344422639.db2.gz ZXKGYDIBWFYSCA-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN NC(=O)N1CC[C@@H](c2ccncc2)C1 219305084 344422640 /nfs/dbraw/zinc/42/26/40/344422640.db2.gz BXEBZDPYERCNQA-SECBINFHSA-N 0 0 191.234 0.950 10 0 ACAERN COCCOCC(=O)N[C@H]1C[C@H]1C 219465704 344424257 /nfs/dbraw/zinc/42/42/57/344424257.db2.gz DWVNOKSOJRCZOA-SFYZADRCSA-N 0 0 187.239 0.174 10 0 ACAERN O=c1[nH]ncc2cncc(Cl)c12 219837722 344428253 /nfs/dbraw/zinc/42/82/53/344428253.db2.gz YUWKUSUNIGFYGF-UHFFFAOYSA-N 0 0 181.582 0.972 10 0 ACAERN CCCN(C)Cc1ncnn1C 219940202 344429211 /nfs/dbraw/zinc/42/92/11/344429211.db2.gz FZJPEWUXTKQFHA-UHFFFAOYSA-N 0 0 168.244 0.657 10 0 ACAERN C[C@H]1OCCn2nc(N)cc21 219958781 344429956 /nfs/dbraw/zinc/42/99/56/344429956.db2.gz QNDDRAIAJOYZKQ-RXMQYKEDSA-N 0 0 153.185 0.557 10 0 ACAERN OCc1ccc2c(n1)OCCN2 220299175 344431612 /nfs/dbraw/zinc/43/16/12/344431612.db2.gz HWSDEBYHFXWMSK-UHFFFAOYSA-N 0 0 166.180 0.378 10 0 ACAERN CC1(C)CC(=O)[C@H]1CO 221695820 344445670 /nfs/dbraw/zinc/44/56/70/344445670.db2.gz SMRLVCYMGBNOJQ-RXMQYKEDSA-N 0 0 128.171 0.594 10 0 ACAERN Cc1nc2c([nH]1)C[C@H](C(N)=O)CC2 220607803 344433629 /nfs/dbraw/zinc/43/36/29/344433629.db2.gz PNPFGGANQKNJNK-ZCFIWIBFSA-N 0 0 179.223 0.308 10 0 ACAERN C[N@@H+]1CCCN(C/C=C\C(=O)[O-])CC1 220600184 344433831 /nfs/dbraw/zinc/43/38/31/344433831.db2.gz KCWUPSOBWODINL-RQOWECAXSA-N 0 0 198.266 0.265 10 0 ACAERN COC[C@@H](N)C(F)F 221131818 344438219 /nfs/dbraw/zinc/43/82/19/344438219.db2.gz ZYVSLHIODBCTSU-GSVOUGTGSA-N 0 0 125.118 0.225 10 0 ACAERN CO[C@@H]1CCC[C@@]2(C1)NC(=O)NC2=O 221128646 344438222 /nfs/dbraw/zinc/43/82/22/344438222.db2.gz FBXBDMDMHVJEOL-MUWHJKNJSA-N 0 0 198.222 0.154 10 0 ACAERN NOCc1ccc2c[nH]nc2c1 221192152 344439191 /nfs/dbraw/zinc/43/91/91/344439191.db2.gz QQGNSBHCGIAXDH-UHFFFAOYSA-N 0 0 163.180 0.953 10 0 ACAERN CN1CC(n2cncc2C=O)C1 221195289 344439212 /nfs/dbraw/zinc/43/92/12/344439212.db2.gz CARLXFTZLUVKEY-UHFFFAOYSA-N 0 0 165.196 0.182 10 0 ACAERN Cc1noc(NCC[C@@H](C)O)n1 221245089 344440763 /nfs/dbraw/zinc/44/07/63/344440763.db2.gz FSNZCIRPWVUUPV-RXMQYKEDSA-N 0 0 171.200 0.561 10 0 ACAERN Cc1noc(NCCn2cccn2)n1 221237609 344440765 /nfs/dbraw/zinc/44/07/65/344440765.db2.gz BMRRHACYPXMLNO-UHFFFAOYSA-N 0 0 193.210 0.687 10 0 ACAERN C[C@@H]1CC[C@@H]1NO 221336477 344442408 /nfs/dbraw/zinc/44/24/08/344442408.db2.gz OFVOEJIYNHXTNZ-UHNVWZDZSA-N 0 0 101.149 0.764 10 0 ACAERN C[C@@H]1CCCC[N@@H+]1C[C@@H](N)C(=O)[O-] 221684773 344445058 /nfs/dbraw/zinc/44/50/58/344445058.db2.gz WXIDTYKVLYVDEZ-HTQZYQBOSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@@H]1CCC[N@H+](C[C@@H](N)C(=O)[O-])C1 221685001 344445068 /nfs/dbraw/zinc/44/50/68/344445068.db2.gz VYFOWNZYILRZKM-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN O=Cc1ccc2c(n1)OCCN2 220299272 344431644 /nfs/dbraw/zinc/43/16/44/344431644.db2.gz QYLGNIWCOJLAPX-UHFFFAOYSA-N 0 0 164.164 0.698 10 0 ACAERN O=Cc1ccc2c(n1)OCC(=O)N2 220305727 344431654 /nfs/dbraw/zinc/43/16/54/344431654.db2.gz DJXXRJBNXMLEQW-UHFFFAOYSA-N 0 0 178.147 0.225 10 0 ACAERN C[C@H](CC(N)=O)Nc1ccc(N)cn1 220398321 344432267 /nfs/dbraw/zinc/43/22/67/344432267.db2.gz JIQVFFNLHZJIGT-ZCFIWIBFSA-N 0 0 194.238 0.340 10 0 ACAERN C[C@@H](CC(N)=O)Nc1ccc(N)cn1 220398266 344432326 /nfs/dbraw/zinc/43/23/26/344432326.db2.gz JIQVFFNLHZJIGT-LURJTMIESA-N 0 0 194.238 0.340 10 0 ACAERN CC[C@]1(C(C)C)NC(=O)N(N)C1=O 221782095 344446292 /nfs/dbraw/zinc/44/62/92/344446292.db2.gz JGYASJCKNCYUPG-MRVPVSSYSA-N 0 0 185.227 0.217 10 0 ACAERN CN[C@]1(C#N)CCC[C@@H]1OCOC 222277093 344451113 /nfs/dbraw/zinc/45/11/13/344451113.db2.gz OKOQWYJZKNAQFX-IUCAKERBSA-N 0 0 184.239 0.641 10 0 ACAERN O=C1C[C@@H](c2cnccn2)CN1 221809640 344446233 /nfs/dbraw/zinc/44/62/33/344446233.db2.gz IXENPNRGBUAWJC-ZCFIWIBFSA-N 0 0 163.180 0.080 10 0 ACAERN O[C@H]1CCOc2ncsc21 223933484 344464906 /nfs/dbraw/zinc/46/49/06/344464906.db2.gz DACBRWLHVMIACW-BYPYZUCNSA-N 0 0 157.194 0.959 10 0 ACAERN CCOC(=O)N1CCOC[C@H]1OC 224070905 344466004 /nfs/dbraw/zinc/46/60/04/344466004.db2.gz ZZAMRGMLSJRKNO-SSDOTTSWSA-N 0 0 189.211 0.448 10 0 ACAERN [NH3+]C[C@H](O)c1ncc(Cl)s1 223097561 344456427 /nfs/dbraw/zinc/45/64/27/344456427.db2.gz HIHKNTYYCBBBPA-VKHMYHEASA-N 0 0 178.644 0.789 10 0 ACAERN Cc1ccn2cc[nH]c(=O)c12 223086746 344456932 /nfs/dbraw/zinc/45/69/32/344456932.db2.gz TUZIKBZTJVVGCH-UHFFFAOYSA-N 0 0 148.165 0.936 10 0 ACAERN NC(=O)c1nnc2ccccc2n1 223202259 344458142 /nfs/dbraw/zinc/45/81/42/344458142.db2.gz GPNVGKFSXMPENU-UHFFFAOYSA-N 0 0 174.163 0.124 10 0 ACAERN NC(=O)[C@H](O)c1ncc(Cl)s1 223210793 344458144 /nfs/dbraw/zinc/45/81/44/344458144.db2.gz SWYPJENTRQEHBC-VKHMYHEASA-N 0 0 192.627 0.315 10 0 ACAERN CCC(=O)[C@H](C)N1CCN(C)[C@@H](C)C1 224484711 344469690 /nfs/dbraw/zinc/46/96/90/344469690.db2.gz UHGAFQKMKAMRFY-UWVGGRQHSA-N 0 0 198.310 0.990 10 0 ACAERN CCC(=O)[C@@H](C)N1CCN(C)[C@@H](C)C1 224484675 344469710 /nfs/dbraw/zinc/46/97/10/344469710.db2.gz UHGAFQKMKAMRFY-VHSXEESVSA-N 0 0 198.310 0.990 10 0 ACAERN NC(=O)NCCOCC1CC1 224542893 344470217 /nfs/dbraw/zinc/47/02/17/344470217.db2.gz GVEWILWSUFTDKZ-UHFFFAOYSA-N 0 0 158.201 0.081 10 0 ACAERN Nc1cnn(Cc2ccnc(N)c2)c1 224781040 344473484 /nfs/dbraw/zinc/47/34/84/344473484.db2.gz CLDLMKGJZCYQSK-UHFFFAOYSA-N 0 0 189.222 0.491 10 0 ACAERN C[C@@H]1CC(C)(C)N(CC(N)=O)C1=O 225165300 344477358 /nfs/dbraw/zinc/47/73/58/344477358.db2.gz ZFGQFZRSFPQUDT-ZCFIWIBFSA-N 0 0 184.239 0.119 10 0 ACAERN CC1(O)CN([C@@H]2CCCOC2)C1 225277016 344479034 /nfs/dbraw/zinc/47/90/34/344479034.db2.gz OABGOJZAPLDQHQ-MRVPVSSYSA-N 0 0 171.240 0.232 10 0 ACAERN O=Cc1cn([C@H]2CCCOC2)nn1 225351306 344479946 /nfs/dbraw/zinc/47/99/46/344479946.db2.gz IWOUGMLPNRKERN-QMMMGPOBSA-N 0 0 181.195 0.442 10 0 ACAERN C[N@@H+]1CCC[C@@H]1Cn1nn[n-]c1=S 225825928 344488008 /nfs/dbraw/zinc/48/80/08/344488008.db2.gz WFNIXZQPMVRENX-ZCFIWIBFSA-N 0 0 199.283 0.056 10 0 ACAERN CC/C(=C\N(C)C)C(=O)N(C)C 225403044 344481156 /nfs/dbraw/zinc/48/11/56/344481156.db2.gz HJISEDWTWVQSRS-BQYQJAHWSA-N 0 0 170.256 0.930 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)[C@H](C)[NH3+] 225463248 344481645 /nfs/dbraw/zinc/48/16/45/344481645.db2.gz WBEMBYHBAXWIPS-XVMARJQXSA-N 0 0 156.229 0.248 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)[C@H](C)[NH3+] 225463288 344481885 /nfs/dbraw/zinc/48/18/85/344481885.db2.gz WBEMBYHBAXWIPS-ACZMJKKPSA-N 0 0 156.229 0.248 10 0 ACAERN C[NH2+]Cc1occc1C(=O)[O-] 225495647 344482134 /nfs/dbraw/zinc/48/21/34/344482134.db2.gz DDDVPEZUNUFCTJ-UHFFFAOYSA-N 0 0 155.153 0.697 10 0 ACAERN CCN1CCO[C@H]([C@@H](O)C2CCC2)C1 225529777 344483263 /nfs/dbraw/zinc/48/32/63/344483263.db2.gz ZNEFGVVLSNFTCI-QWRGUYRKSA-N 0 0 199.294 0.868 10 0 ACAERN CCNC(=O)NCc1noc(C)n1 225673022 344484039 /nfs/dbraw/zinc/48/40/39/344484039.db2.gz DTASDYZVPDNENA-UHFFFAOYSA-N 0 0 184.199 0.197 10 0 ACAERN CO[C@H](C)C(=O)Nc1cn(C)nc1C 226221043 344495256 /nfs/dbraw/zinc/49/52/56/344495256.db2.gz JLEHJDWDRVCDGK-SSDOTTSWSA-N 0 0 197.238 0.702 10 0 ACAERN Cc1ncnc(NC[C@H](C)O)c1F 226314112 344498576 /nfs/dbraw/zinc/49/85/76/344498576.db2.gz IPJVALVRLYCMNN-YFKPBYRVSA-N 0 0 185.202 0.717 10 0 ACAERN Cc1ncnc(NC[C@@H](C)O)c1F 226314103 344498579 /nfs/dbraw/zinc/49/85/79/344498579.db2.gz IPJVALVRLYCMNN-RXMQYKEDSA-N 0 0 185.202 0.717 10 0 ACAERN O=C1CC[C@@]2(CCCOC2)CN1 226317571 344498592 /nfs/dbraw/zinc/49/85/92/344498592.db2.gz ZLUVVGIXKBBPSZ-VIFPVBQESA-N 0 0 169.224 0.693 10 0 ACAERN Cc1ncnc(NC[C@@H](C)CO)c1F 226317257 344498594 /nfs/dbraw/zinc/49/85/94/344498594.db2.gz PIURXCNXRVQDFR-ZCFIWIBFSA-N 0 0 199.229 0.964 10 0 ACAERN Cc1ncnc(NC[C@H](C)CO)c1F 226317263 344498596 /nfs/dbraw/zinc/49/85/96/344498596.db2.gz PIURXCNXRVQDFR-LURJTMIESA-N 0 0 199.229 0.964 10 0 ACAERN C[C@H]1OCC[C@@]12CCC(=O)NC2 226319411 344498893 /nfs/dbraw/zinc/49/88/93/344498893.db2.gz MAFMFXQBCLWYAN-VXNVDRBHSA-N 0 0 169.224 0.692 10 0 ACAERN CCOC[C@]1(C)CCC(=O)NC1 226319859 344498920 /nfs/dbraw/zinc/49/89/20/344498920.db2.gz ARLJDDIJIZXZFD-SECBINFHSA-N 0 0 171.240 0.939 10 0 ACAERN CO[C@@H](C)[C@@]1(C)CCC(=O)NC1 226320243 344498929 /nfs/dbraw/zinc/49/89/29/344498929.db2.gz RXLMKFOVVFUTTG-CBAPKCEASA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H]1OCC[C@]12CCC(=O)NC2 226319417 344498931 /nfs/dbraw/zinc/49/89/31/344498931.db2.gz MAFMFXQBCLWYAN-CBAPKCEASA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1OCC[C@@]12CCC(=O)NC2 226319403 344499016 /nfs/dbraw/zinc/49/90/16/344499016.db2.gz MAFMFXQBCLWYAN-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@H]1OCC[C@]12CCC(=O)NC2 226319425 344499017 /nfs/dbraw/zinc/49/90/17/344499017.db2.gz MAFMFXQBCLWYAN-APPZFPTMSA-N 0 0 169.224 0.692 10 0 ACAERN CO[C@@H](C)CNC(=O)C(C)(C)OC 226323608 344499303 /nfs/dbraw/zinc/49/93/03/344499303.db2.gz SKPJSPOUCOJLLO-ZETCQYMHSA-N 0 0 189.255 0.563 10 0 ACAERN C[C@@H](C(=O)N1CCCO1)n1cccn1 226096836 344492738 /nfs/dbraw/zinc/49/27/38/344492738.db2.gz FNPWPIGPTRLGME-QMMMGPOBSA-N 0 0 195.222 0.608 10 0 ACAERN O=C(C1CCC1)[C@@H]1COCCN1 226432948 344502521 /nfs/dbraw/zinc/50/25/21/344502521.db2.gz VGUCUWXLLNAFNK-QMMMGPOBSA-N 0 0 169.224 0.344 10 0 ACAERN O=C(C1CCCC1)[C@H]1COCCN1 226429141 344502648 /nfs/dbraw/zinc/50/26/48/344502648.db2.gz KLBWDHSWGIECTE-SECBINFHSA-N 0 0 183.251 0.734 10 0 ACAERN O=C(c1ccco1)[C@@H]1COCCN1 226432732 344502778 /nfs/dbraw/zinc/50/27/78/344502778.db2.gz AWNFOWIWNDJACV-ZETCQYMHSA-N 0 0 181.191 0.451 10 0 ACAERN Nc1ccncc1C(=O)C1(N)CC1 226433468 344503456 /nfs/dbraw/zinc/50/34/56/344503456.db2.gz GPWFVPVNTQRLTI-UHFFFAOYSA-N 0 0 177.207 0.338 10 0 ACAERN N[C@@]1(C(=O)c2ccoc2)CCOC1 226472938 344504165 /nfs/dbraw/zinc/50/41/65/344504165.db2.gz GBVYCKDZXNUKFB-VIFPVBQESA-N 0 0 181.191 0.580 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](O)Cc1nccn1C 226483710 344504638 /nfs/dbraw/zinc/50/46/38/344504638.db2.gz CVIKCHJWZPPPPD-VGMNWLOBSA-N 0 0 180.251 0.980 10 0 ACAERN CN(c1nccnc1N)[C@@H]1CCOC1 226530443 344505618 /nfs/dbraw/zinc/50/56/18/344505618.db2.gz HTTMVTQXYFWFOP-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN CC(=O)[C@@](C)(N)C(F)(F)F 226697699 344510320 /nfs/dbraw/zinc/51/03/20/344510320.db2.gz DZGVABYCOSBFTI-SCSAIBSYSA-N 0 0 155.119 0.855 10 0 ACAERN CN(c1nccnc1N)[C@H]1CCOC1 226530449 344505670 /nfs/dbraw/zinc/50/56/70/344505670.db2.gz HTTMVTQXYFWFOP-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@@H]1CCC[C@H]1c1nnc(N)n1N 226538963 344506136 /nfs/dbraw/zinc/50/61/36/344506136.db2.gz OMWBQFMBZNFROM-PHDIDXHHSA-N 0 0 181.243 0.478 10 0 ACAERN Nc1cnc(N2CC[C@H](CO)C2)s1 226750957 344512323 /nfs/dbraw/zinc/51/23/23/344512323.db2.gz LOWGMPHRDHEDEY-LURJTMIESA-N 0 0 199.279 0.544 10 0 ACAERN Nc1cnc(N[C@@H]2CCOC2)s1 226748556 344512338 /nfs/dbraw/zinc/51/23/38/344512338.db2.gz MZYGPWZKUPFVOX-RXMQYKEDSA-N 0 0 185.252 0.926 10 0 ACAERN Nc1cnc(N2CCCO2)s1 226751114 344512352 /nfs/dbraw/zinc/51/23/52/344512352.db2.gz XRIZLZLPEGRKDH-UHFFFAOYSA-N 0 0 171.225 0.867 10 0 ACAERN COC(C)(C)C(=O)NCc1ncc[nH]1 226955226 344517829 /nfs/dbraw/zinc/51/78/29/344517829.db2.gz OLGHYFOJEQXJKD-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN C[C@@H]1CC[NH2+][C@@H]1c1nnc2n1CCC2 227000841 344518956 /nfs/dbraw/zinc/51/89/56/344518956.db2.gz LJTSRFVILKYIKG-APPZFPTMSA-N 0 0 192.266 0.895 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)c1cn[nH]n1 227006004 344519334 /nfs/dbraw/zinc/51/93/34/344519334.db2.gz SUADZVWOMVDNIA-RITPCOANSA-N 0 0 180.211 0.333 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1nnnn1C 227013804 344519393 /nfs/dbraw/zinc/51/93/93/344519393.db2.gz RVEFDZGACKOIEO-PHDIDXHHSA-N 0 0 167.216 0.421 10 0 ACAERN C[C@@H]1O[C@H](C)[C@@H](c2nc(N)n[nH]2)[C@@H]1C 226721918 344510786 /nfs/dbraw/zinc/51/07/86/344510786.db2.gz IPMUVVIEDDZMIO-UCROKIRRSA-N 0 0 196.254 0.914 10 0 ACAERN C[NH2+][C@@H]1CCCN([C@@H](C)C(=O)[O-])C1 226718900 344510792 /nfs/dbraw/zinc/51/07/92/344510792.db2.gz OQNDSQHDLCIYAU-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)(CO)Nc1ncc(N)s1 226728871 344511405 /nfs/dbraw/zinc/51/14/05/344511405.db2.gz ZGJNPVUQOVCVOU-UHFFFAOYSA-N 0 0 187.268 0.908 10 0 ACAERN C[C@H](CO)Nc1ncc(N)s1 226728943 344511488 /nfs/dbraw/zinc/51/14/88/344511488.db2.gz JRKSBUJDLUPVLW-SCSAIBSYSA-N 0 0 173.241 0.518 10 0 ACAERN C[C@@H]1CCC[C@@H]1C(=O)NC(N)=O 226744152 344511812 /nfs/dbraw/zinc/51/18/12/344511812.db2.gz JSQGBAPEFPOXPU-RITPCOANSA-N 0 0 170.212 0.618 10 0 ACAERN C[C@H]1CCC[C@@H]1C(=O)NC(N)=O 226744159 344511872 /nfs/dbraw/zinc/51/18/72/344511872.db2.gz JSQGBAPEFPOXPU-WDSKDSINSA-N 0 0 170.212 0.618 10 0 ACAERN C[C@H]1CCC[C@H]1C(=O)NC(N)=O 226744172 344511880 /nfs/dbraw/zinc/51/18/80/344511880.db2.gz JSQGBAPEFPOXPU-NTSWFWBYSA-N 0 0 170.212 0.618 10 0 ACAERN CN(C)Nc1ncc(N)s1 226750475 344512305 /nfs/dbraw/zinc/51/23/05/344512305.db2.gz LXEXKZTWMNBUSW-UHFFFAOYSA-N 0 0 158.230 0.614 10 0 ACAERN Nc1cccc(C(=O)N2CC(O)C2)c1 227188237 344524672 /nfs/dbraw/zinc/52/46/72/344524672.db2.gz QEYRPDJRMURWNM-UHFFFAOYSA-N 0 0 192.218 0.086 10 0 ACAERN Nc1ccsc1C(=O)N1CC(O)C1 227188349 344524690 /nfs/dbraw/zinc/52/46/90/344524690.db2.gz HALSSTKYLVOPJP-UHFFFAOYSA-N 0 0 198.247 0.147 10 0 ACAERN CCc1nnc2n1CCN[C@H]2CC 227247952 344526701 /nfs/dbraw/zinc/52/67/01/344526701.db2.gz DIYWPORZXKWVDL-ZETCQYMHSA-N 0 0 180.255 0.895 10 0 ACAERN C[C@H]1CN(c2n[nH]c(N)n2)[C@@H](C)CO1 227322692 344528692 /nfs/dbraw/zinc/52/86/92/344528692.db2.gz OBTYVNUFRFPMIL-WDSKDSINSA-N 0 0 197.242 0.001 10 0 ACAERN OCc1cccc(F)c1-n1cncn1 227334280 344528724 /nfs/dbraw/zinc/52/87/24/344528724.db2.gz ARAIMIKAHHYRMX-UHFFFAOYSA-N 0 0 193.181 0.899 10 0 ACAERN CO[C@@H]1CNc2cc[nH+]cc2NC1 227340362 344528725 /nfs/dbraw/zinc/52/87/25/344528725.db2.gz NUUWDNQTPXZFLY-SSDOTTSWSA-N 0 0 179.223 0.934 10 0 ACAERN O=C(NCc1ncon1)N1CCCC1 227122304 344523195 /nfs/dbraw/zinc/52/31/95/344523195.db2.gz ZPXMPJMKCRXGQJ-UHFFFAOYSA-N 0 0 196.210 0.375 10 0 ACAERN Cc1nc(-c2cn(C)nc2C)n[nH]1 227426181 344530491 /nfs/dbraw/zinc/53/04/91/344530491.db2.gz RDBJHTINSGWHTO-UHFFFAOYSA-N 0 0 177.211 0.822 10 0 ACAERN C[C@H]1CCN(c2nccnc2N)C1 227425709 344530512 /nfs/dbraw/zinc/53/05/12/344530512.db2.gz FDFGEGDUGURFEZ-ZETCQYMHSA-N 0 0 178.239 0.905 10 0 ACAERN Cc1nn(C)cc1-c1cc(N)on1 227425164 344530526 /nfs/dbraw/zinc/53/05/26/344530526.db2.gz BCMQQFIIXUBDBG-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN C[C@@H]1CCN(c2nccnc2N)C1 227425705 344530538 /nfs/dbraw/zinc/53/05/38/344530538.db2.gz FDFGEGDUGURFEZ-SSDOTTSWSA-N 0 0 178.239 0.905 10 0 ACAERN NC(=S)N1CCC[C@@H](CCO)C1 227395798 344530542 /nfs/dbraw/zinc/53/05/42/344530542.db2.gz VCSPWEPURSJJDL-ZETCQYMHSA-N 0 0 188.296 0.324 10 0 ACAERN Cc1nn(C)cc1C1N=NC(=S)N1 227426390 344530546 /nfs/dbraw/zinc/53/05/46/344530546.db2.gz MDMNRWJKGFPOHU-UHFFFAOYSA-N 0 0 195.251 0.802 10 0 ACAERN Cc1nn(C)cc1-c1nc(N)n[nH]1 227418396 344530560 /nfs/dbraw/zinc/53/05/60/344530560.db2.gz ZSJYQRLTHBTJAJ-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN Cc1nn(C)cc1[C@H](NN)C1CC1 227481661 344531588 /nfs/dbraw/zinc/53/15/88/344531588.db2.gz YHWZGZARMNKXHL-SECBINFHSA-N 0 0 180.255 0.643 10 0 ACAERN CC[C@H](NN)c1cn(C)nc1C 227478189 344531594 /nfs/dbraw/zinc/53/15/94/344531594.db2.gz DDIWISCXUJGZLE-QMMMGPOBSA-N 0 0 168.244 0.643 10 0 ACAERN Cc1nn(C)cc1N[C@H](C)[C@H](C)O 227484509 344531635 /nfs/dbraw/zinc/53/16/35/344531635.db2.gz ZOXWKWBMEAABTN-SVRRBLITSA-N 0 0 183.255 0.910 10 0 ACAERN Cc1nn(C)cc1NCCC(N)=O 227483940 344531698 /nfs/dbraw/zinc/53/16/98/344531698.db2.gz FUINZMSWUNAGSN-UHFFFAOYSA-N 0 0 182.227 0.016 10 0 ACAERN CC(C)CNc1nnc(N)o1 227562411 344534946 /nfs/dbraw/zinc/53/49/46/344534946.db2.gz ZZTULABOTKMDLL-UHFFFAOYSA-N 0 0 156.189 0.720 10 0 ACAERN CC(C)(C)Nc1nnc(N)o1 227562399 344534954 /nfs/dbraw/zinc/53/49/54/344534954.db2.gz HGWLFRWGQKYFBA-UHFFFAOYSA-N 0 0 156.189 0.862 10 0 ACAERN C[C@@H]1CCC[C@H]([C@@H](O)C(N)=O)C1 227560373 344534960 /nfs/dbraw/zinc/53/49/60/344534960.db2.gz OVYPHFYACWCZGG-GJMOJQLCSA-N 0 0 171.240 0.659 10 0 ACAERN CCc1cc(CC)n2nc(N)nc2n1 227561477 344534998 /nfs/dbraw/zinc/53/49/98/344534998.db2.gz KUAQVJKXGVWFGL-UHFFFAOYSA-N 0 0 191.238 0.831 10 0 ACAERN C[C@@H]1CCS(=O)(=O)[C@H](C)[C@@H](C)N1 227559116 344534999 /nfs/dbraw/zinc/53/49/99/344534999.db2.gz RHAXECZTWVMTPD-BWZBUEFSSA-N 0 0 191.296 0.560 10 0 ACAERN COCc1cc(C(N)=S)ccn1 227561149 344535004 /nfs/dbraw/zinc/53/50/04/344535004.db2.gz KWLVTJUWPVXHJL-UHFFFAOYSA-N 0 0 182.248 0.862 10 0 ACAERN CNC(=O)N(C)c1ccncc1 227567446 344535663 /nfs/dbraw/zinc/53/56/63/344535663.db2.gz NKBXFRCBLVAGCA-UHFFFAOYSA-N 0 0 165.196 0.857 10 0 ACAERN Cc1nn(C)cc1C1(O)CC1 227434588 344530461 /nfs/dbraw/zinc/53/04/61/344530461.db2.gz WVBMMKQIWPSOHV-UHFFFAOYSA-N 0 0 152.197 0.710 10 0 ACAERN CC[C@@H]1CC[NH2+][C@H]([C@@H](O)C(=O)[O-])C1 227625055 344539822 /nfs/dbraw/zinc/53/98/22/344539822.db2.gz XYCCYSUKDNMEAG-GJMOJQLCSA-N 0 0 187.239 0.210 10 0 ACAERN O=C1CC[C@]23C(=O)NC[C@H]2C[C@@H]13 227645076 344541670 /nfs/dbraw/zinc/54/16/70/344541670.db2.gz PBHQQCLLVOXFEY-JHEQGTHGSA-N 0 0 165.192 0.102 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)c1nnc[nH]1 227607982 344536767 /nfs/dbraw/zinc/53/67/67/344536767.db2.gz FBRRPAWOLFLIBP-RITPCOANSA-N 0 0 180.211 0.333 10 0 ACAERN Cc1nnc(CO)n1C(C)(C)C 227935277 344551067 /nfs/dbraw/zinc/55/10/67/344551067.db2.gz BOZLDTDEPHCSFQ-UHFFFAOYSA-N 0 0 169.228 0.834 10 0 ACAERN CCn1c(CO)nnc1C(F)F 227936764 344551102 /nfs/dbraw/zinc/55/11/02/344551102.db2.gz RCUMGPXHXDIYTQ-UHFFFAOYSA-N 0 0 177.154 0.728 10 0 ACAERN COc1nnc(CO)n1C(C)C 227932947 344551150 /nfs/dbraw/zinc/55/11/50/344551150.db2.gz JJTUNSOFZMOCMD-UHFFFAOYSA-N 0 0 171.200 0.360 10 0 ACAERN Cn1c(CO)nnc1CC1CC1 227940515 344551705 /nfs/dbraw/zinc/55/17/05/344551705.db2.gz FHDZNKZWUFOVKC-UHFFFAOYSA-N 0 0 167.212 0.260 10 0 ACAERN Cc1cncc([C@@H](N)c2cn[nH]n2)c1 227961654 344552882 /nfs/dbraw/zinc/55/28/82/344552882.db2.gz DRDKSRUKFRIXGB-SECBINFHSA-N 0 0 189.222 0.556 10 0 ACAERN C[C@@H]1N[C@@H](C)N([C@H](C)C2CC2)C1=O 228334098 344561156 /nfs/dbraw/zinc/56/11/56/344561156.db2.gz YDAGSSRESDWGOT-XLPZGREQSA-N 0 0 182.267 0.951 10 0 ACAERN CC[C@H](C)N1C(=O)[C@H](C)N[C@H]1C 228278912 344561247 /nfs/dbraw/zinc/56/12/47/344561247.db2.gz XMOLYBHSNIZWDT-BIIVOSGPSA-N 0 0 170.256 0.951 10 0 ACAERN C[C@@H]1CC[C@H](c2c(N)[nH]c(=O)n2C)O1 228452073 344562001 /nfs/dbraw/zinc/56/20/01/344562001.db2.gz NZUWYPUABSZGAD-QYNIQEEDSA-N 0 0 197.238 0.345 10 0 ACAERN CC(C)(C)[S@@](=O)C[C@H]1CO1 228457101 344562459 /nfs/dbraw/zinc/56/24/59/344562459.db2.gz FKJCKAPUTNYQJS-LDWIPMOCSA-N 0 0 162.254 0.932 10 0 ACAERN CC(C)(C)[S@](=O)C[C@H]1CO1 228457108 344562467 /nfs/dbraw/zinc/56/24/67/344562467.db2.gz FKJCKAPUTNYQJS-LHLIQPBNSA-N 0 0 162.254 0.932 10 0 ACAERN CC(C)(C)[S@@](=O)C[C@@H]1CO1 228457086 344562470 /nfs/dbraw/zinc/56/24/70/344562470.db2.gz FKJCKAPUTNYQJS-WKEGUHRASA-N 0 0 162.254 0.932 10 0 ACAERN CC(C)[S@](=O)C[C@@H]1CO1 228457654 344562477 /nfs/dbraw/zinc/56/24/77/344562477.db2.gz UBTLLGCHADFQBS-IMTBSYHQSA-N 0 0 148.227 0.542 10 0 ACAERN O=[S@@](C[C@@H]1CO1)C1CCOCC1 228457777 344562481 /nfs/dbraw/zinc/56/24/81/344562481.db2.gz VNUWBGNFGFEGCB-MADCSZMMSA-N 0 0 190.264 0.313 10 0 ACAERN CC(C)[S@@](=O)C[C@@H]1CO1 228457647 344562484 /nfs/dbraw/zinc/56/24/84/344562484.db2.gz UBTLLGCHADFQBS-RCOVLWMOSA-N 0 0 148.227 0.542 10 0 ACAERN CC(C)S(=O)(=O)C[C@@H]1CO1 228456084 344562490 /nfs/dbraw/zinc/56/24/90/344562490.db2.gz ULUKETXQLVGGFV-LURJTMIESA-N 0 0 164.226 0.208 10 0 ACAERN O=[S@](C[C@@H]1CO1)C1CCOCC1 228457782 344562543 /nfs/dbraw/zinc/56/25/43/344562543.db2.gz VNUWBGNFGFEGCB-JVXZTZIISA-N 0 0 190.264 0.313 10 0 ACAERN CON[C@H](C)C(F)F 228519115 344563092 /nfs/dbraw/zinc/56/30/92/344563092.db2.gz IFIMLHGTPSRDJG-GSVOUGTGSA-N 0 0 125.118 0.791 10 0 ACAERN C[C@H](Nc1cc(N)ncn1)[C@@H](C)CO 228679036 344565971 /nfs/dbraw/zinc/56/59/71/344565971.db2.gz QJHMSCYOOJKONG-BQBZGAKWSA-N 0 0 196.254 0.488 10 0 ACAERN Nc1nccnc1N[C@H]1CCOC1 228667951 344566199 /nfs/dbraw/zinc/56/61/99/344566199.db2.gz ZGEMAWFAFRHNRI-LURJTMIESA-N 0 0 180.211 0.260 10 0 ACAERN C[C@H](CO)[C@@H](C)N1CCCC1=O 228750657 344567151 /nfs/dbraw/zinc/56/71/51/344567151.db2.gz CNZRDXGHUKNIFD-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@H](CO)[C@@H](C)NC#N 228728647 344567161 /nfs/dbraw/zinc/56/71/61/344567161.db2.gz ZKNOZWIFNTZCCD-PHDIDXHHSA-N 0 0 128.175 0.074 10 0 ACAERN C[C@H](CO)[C@H](C)NC#N 228728666 344567168 /nfs/dbraw/zinc/56/71/68/344567168.db2.gz ZKNOZWIFNTZCCD-RITPCOANSA-N 0 0 128.175 0.074 10 0 ACAERN C[C@@H]1NCN(C[C@@H]2C[C@@H]2C)C1=O 228775817 344567778 /nfs/dbraw/zinc/56/77/78/344567778.db2.gz MLUUMZBABODYCZ-FXQIFTODSA-N 0 0 168.240 0.420 10 0 ACAERN COc1cccc([C@@H]2CNC(=O)C2)n1 228773408 344567812 /nfs/dbraw/zinc/56/78/12/344567812.db2.gz FDNOAWYWBUXAOK-ZETCQYMHSA-N 0 0 192.218 0.694 10 0 ACAERN C[C@@H]1NCN(C[C@H]2C[C@@H]2C)C1=O 228775796 344567921 /nfs/dbraw/zinc/56/79/21/344567921.db2.gz MLUUMZBABODYCZ-BIIVOSGPSA-N 0 0 168.240 0.420 10 0 ACAERN C[C@@H]1C[C@H]1CN1C[C@@H](O)CC1=O 228755710 344567955 /nfs/dbraw/zinc/56/79/55/344567955.db2.gz NHMHFJJAMDFQIG-CSMHCCOUSA-N 0 0 169.224 0.236 10 0 ACAERN C[C@@H]1N[C@H](C)N(C[C@@H]2C[C@H]2C)C1=O 228775611 344567956 /nfs/dbraw/zinc/56/79/56/344567956.db2.gz PARZZWLVQAQIOT-XGEHTFHBSA-N 0 0 182.267 0.809 10 0 ACAERN C[C@]1(O)CCN(C(=O)n2ccnc2)C1 228775086 344567960 /nfs/dbraw/zinc/56/79/60/344567960.db2.gz PCIBWKKBSTWHQD-VIFPVBQESA-N 0 0 195.222 0.308 10 0 ACAERN CC(C)Nc1nnc(CN)o1 228776172 344567967 /nfs/dbraw/zinc/56/79/67/344567967.db2.gz YZKSAGPVOANLSQ-UHFFFAOYSA-N 0 0 156.189 0.349 10 0 ACAERN C[C@@H]([C@@H](C)CO)N1CCCC1=O 228750668 344567997 /nfs/dbraw/zinc/56/79/97/344567997.db2.gz CNZRDXGHUKNIFD-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CC1(N2CCC(=O)C2=O)CCC1 228866854 344571494 /nfs/dbraw/zinc/57/14/94/344571494.db2.gz PMXVGBIFUWWEFT-UHFFFAOYSA-N 0 0 167.208 0.730 10 0 ACAERN Cc1ncc(N2CC[C@H](O)C2)nc1C 229083823 344581460 /nfs/dbraw/zinc/58/14/60/344581460.db2.gz KNCULNLWXCAJIT-VIFPVBQESA-N 0 0 193.250 0.664 10 0 ACAERN CO[N-]C(=O)[C@@H]1[NH2+]C[C@H]2CCC[C@@H]21 229102972 344581953 /nfs/dbraw/zinc/58/19/53/344581953.db2.gz BBTAYZSHOTTXQO-GJMOJQLCSA-N 0 0 184.239 0.052 10 0 ACAERN NN[C@H](C1CC1)[C@H]1CCCO1 229100343 344581959 /nfs/dbraw/zinc/58/19/59/344581959.db2.gz NJCREIXQLOFSHZ-HTQZYQBOSA-N 0 0 156.229 0.407 10 0 ACAERN Cn1ccc([C@H](NN)c2ccoc2)n1 229098503 344582023 /nfs/dbraw/zinc/58/20/23/344582023.db2.gz XSAGJKBYNPBKDU-SECBINFHSA-N 0 0 192.222 0.566 10 0 ACAERN CC(C)[C@H](NN)[C@@H]1CCCO1 229105136 344582028 /nfs/dbraw/zinc/58/20/28/344582028.db2.gz KIZYHDRYABXNEU-YUMQZZPRSA-N 0 0 158.245 0.653 10 0 ACAERN O=C1CCN(CCC2CCC2)C1=O 229112486 344582602 /nfs/dbraw/zinc/58/26/02/344582602.db2.gz SSAOBJHVIPSFND-UHFFFAOYSA-N 0 0 181.235 0.978 10 0 ACAERN C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)C[NH3+])C1 229403396 344593799 /nfs/dbraw/zinc/59/37/99/344593799.db2.gz MOWJKHKBIHEZHB-IWSPIJDZSA-N 0 0 184.283 0.838 10 0 ACAERN C[C@H](NN)[C@H]1CCCO1 229109852 344582628 /nfs/dbraw/zinc/58/26/28/344582628.db2.gz SAQXNUPXZSTIND-NTSWFWBYSA-N 0 0 130.191 0.017 10 0 ACAERN C[C@@H](NN)[C@@H]1CCCOC1 229141118 344583849 /nfs/dbraw/zinc/58/38/49/344583849.db2.gz WWTAYCGNXFTUDE-RNFRBKRXSA-N 0 0 144.218 0.265 10 0 ACAERN COCC(=O)[C@@H]1CCCCO1 229181830 344585189 /nfs/dbraw/zinc/58/51/89/344585189.db2.gz GIJAOKQVWQRHTI-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN O=C1NC(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]12 229192085 344585269 /nfs/dbraw/zinc/58/52/69/344585269.db2.gz GAEJQSVZDXZYCU-ACZMJKKPSA-N 0 0 180.207 0.337 10 0 ACAERN O=C1NC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]12 229192104 344585323 /nfs/dbraw/zinc/58/53/23/344585323.db2.gz GAEJQSVZDXZYCU-XVMARJQXSA-N 0 0 180.207 0.337 10 0 ACAERN CON[C@H](C)[C@@H](C)OC 229384321 344593084 /nfs/dbraw/zinc/59/30/84/344593084.db2.gz CGSOWCCDIJPFNP-PHDIDXHHSA-N 0 0 133.191 0.561 10 0 ACAERN CON[C@@H](C)[C@@H](C)OC 229384309 344593092 /nfs/dbraw/zinc/59/30/92/344593092.db2.gz CGSOWCCDIJPFNP-NTSWFWBYSA-N 0 0 133.191 0.561 10 0 ACAERN CC(C)=CCNc1n[nH]c(N)n1 229376220 344593141 /nfs/dbraw/zinc/59/31/41/344593141.db2.gz AFMWKHCEEOFLKL-UHFFFAOYSA-N 0 0 167.216 0.765 10 0 ACAERN CC(C)[C@H](NN)[C@H]1CCCO1 229105151 344582035 /nfs/dbraw/zinc/58/20/35/344582035.db2.gz KIZYHDRYABXNEU-SFYZADRCSA-N 0 0 158.245 0.653 10 0 ACAERN CC(C)[C@@H](NN)[C@@H]1CCCO1 229105127 344582100 /nfs/dbraw/zinc/58/21/00/344582100.db2.gz KIZYHDRYABXNEU-JGVFFNPUSA-N 0 0 158.245 0.653 10 0 ACAERN NN[C@H](C1CC1)[C@@H]1CCCO1 229100323 344582108 /nfs/dbraw/zinc/58/21/08/344582108.db2.gz NJCREIXQLOFSHZ-JGVFFNPUSA-N 0 0 156.229 0.407 10 0 ACAERN O=CNCC1CCSCC1 229399038 344593788 /nfs/dbraw/zinc/59/37/88/344593788.db2.gz LQJJWDJZPHZZKO-UHFFFAOYSA-N 0 0 159.254 0.876 10 0 ACAERN CO[C@H](C)[C@@]1(C)CC(=O)N[C@@H]1C 229435445 344595436 /nfs/dbraw/zinc/59/54/36/344595436.db2.gz KLAQJTPZDXNFRD-BHNWBGBOSA-N 0 0 171.240 0.936 10 0 ACAERN CO[C@H](C)[C@]1(C)CNC(=O)O1 229433336 344595495 /nfs/dbraw/zinc/59/54/95/344595495.db2.gz LPPOMLRJHCPRKA-VDTYLAMSSA-N 0 0 159.185 0.520 10 0 ACAERN CC(=O)CC(=O)N[C@]1(C)CCOC1 229464971 344596717 /nfs/dbraw/zinc/59/67/17/344596717.db2.gz MEQDXUJRVPNNLY-SECBINFHSA-N 0 0 185.223 0.261 10 0 ACAERN C[C@]1(N2CCC(=O)C2)CCOC1 229466687 344596738 /nfs/dbraw/zinc/59/67/38/344596738.db2.gz BYQBESWNQOIFNZ-VIFPVBQESA-N 0 0 169.224 0.440 10 0 ACAERN CC(=O)[C@H](O)C1CC1 229479738 344597442 /nfs/dbraw/zinc/59/74/42/344597442.db2.gz AITXHMCSPQJASZ-LURJTMIESA-N 0 0 114.144 0.346 10 0 ACAERN C[C@]1(N2CN=NC2=S)CCOC1 229479753 344597444 /nfs/dbraw/zinc/59/74/44/344597444.db2.gz SNDNXZJYMJCDHF-ZETCQYMHSA-N 0 0 185.252 0.702 10 0 ACAERN O=C(C1CC1)[C@H](O)C1CC1 229479216 344597446 /nfs/dbraw/zinc/59/74/46/344597446.db2.gz VSQYWVREQZBQHK-SSDOTTSWSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@@]1(N2CN=NC2=S)CCOC1 229479760 344597464 /nfs/dbraw/zinc/59/74/64/344597464.db2.gz SNDNXZJYMJCDHF-SSDOTTSWSA-N 0 0 185.252 0.702 10 0 ACAERN CC(=O)[C@@H](O)C1CC1 229479730 344597467 /nfs/dbraw/zinc/59/74/67/344597467.db2.gz AITXHMCSPQJASZ-ZCFIWIBFSA-N 0 0 114.144 0.346 10 0 ACAERN C[C@H]1CN(CCF)CCC1=O 229506048 344598808 /nfs/dbraw/zinc/59/88/08/344598808.db2.gz WXULGMCRSIPOGW-ZETCQYMHSA-N 0 0 159.204 0.867 10 0 ACAERN C[C@@H]1CN([C@@H]2CCOC2=O)CCC1=O 229509118 344598818 /nfs/dbraw/zinc/59/88/18/344598818.db2.gz RVCNNRHHWITJOY-HTQZYQBOSA-N 0 0 197.234 0.213 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCC(=O)[C@@H](C)C1 229505423 344598958 /nfs/dbraw/zinc/59/89/58/344598958.db2.gz IFMYSERUSJBBAW-YUMQZZPRSA-N 0 0 199.250 0.761 10 0 ACAERN CNC(=O)N1CCC(=O)[C@H](C)C1 229501798 344598969 /nfs/dbraw/zinc/59/89/69/344598969.db2.gz HZTSQJPVYUCUSB-ZCFIWIBFSA-N 0 0 170.212 0.237 10 0 ACAERN C[C@@]1(N2CCCNC2=O)CCOC1 229506057 344598975 /nfs/dbraw/zinc/59/89/75/344598975.db2.gz WZTJGXKYLJBTSE-SECBINFHSA-N 0 0 184.239 0.581 10 0 ACAERN C[C@]1(N2CCCNC2=O)CCOC1 229506047 344598976 /nfs/dbraw/zinc/59/89/76/344598976.db2.gz WZTJGXKYLJBTSE-VIFPVBQESA-N 0 0 184.239 0.581 10 0 ACAERN CCC1(Nc2nnnn2C)CCC1 229513201 344599967 /nfs/dbraw/zinc/59/99/67/344599967.db2.gz IRYRCCZDANFMHV-UHFFFAOYSA-N 0 0 181.243 0.955 10 0 ACAERN CC(C)(O)C(=O)Cc1ccccn1 229523760 344600635 /nfs/dbraw/zinc/60/06/35/344600635.db2.gz AMFIBSKWHNFXBR-UHFFFAOYSA-N 0 0 179.219 0.964 10 0 ACAERN O=Cc1cn(-c2cccnc2)nn1 229395157 344593854 /nfs/dbraw/zinc/59/38/54/344593854.db2.gz CJXLOUIKYYQOKX-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN Nc1cc(F)cc(-n2cnnc2)c1 229565123 344605205 /nfs/dbraw/zinc/60/52/05/344605205.db2.gz ZAFWDNXAZWCDSZ-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN CC(C)[C@H](NN)c1ncc[nH]1 229605445 344606932 /nfs/dbraw/zinc/60/69/32/344606932.db2.gz OMNLKEUYEZAVAW-LURJTMIESA-N 0 0 154.217 0.570 10 0 ACAERN Cn1nncc1CNn1cccc1 229603724 344606950 /nfs/dbraw/zinc/60/69/50/344606950.db2.gz VBQJSMDEENKVKD-UHFFFAOYSA-N 0 0 177.211 0.360 10 0 ACAERN NN[C@@H](c1ncc[nH]1)c1ccco1 229602235 344606952 /nfs/dbraw/zinc/60/69/52/344606952.db2.gz MLLZPUGQZDVYSM-SSDOTTSWSA-N 0 0 178.195 0.555 10 0 ACAERN N#CNC[C@H]1CSCCS1 229604190 344606994 /nfs/dbraw/zinc/60/69/94/344606994.db2.gz MVCJXFKYFZEFAS-LURJTMIESA-N 0 0 174.294 0.906 10 0 ACAERN NN[C@H](c1ncc[nH]1)C1CCC1 229608676 344607047 /nfs/dbraw/zinc/60/70/47/344607047.db2.gz LZERETYCPWRAHT-ZETCQYMHSA-N 0 0 166.228 0.714 10 0 ACAERN CC(C)[C@@H](NN)c1ncc[nH]1 229605428 344607072 /nfs/dbraw/zinc/60/70/72/344607072.db2.gz OMNLKEUYEZAVAW-ZCFIWIBFSA-N 0 0 154.217 0.570 10 0 ACAERN C[C@]1([C@H]2CCOC2)CC(=O)NC1=O 229660371 344609213 /nfs/dbraw/zinc/60/92/13/344609213.db2.gz HOJNZMIDTWYTIM-IMTBSYHQSA-N 0 0 183.207 0.076 10 0 ACAERN O=c1ccc([C@H]2CCOC2)n[nH]1 229662962 344609608 /nfs/dbraw/zinc/60/96/08/344609608.db2.gz PWGGQTFJHPMMIG-LURJTMIESA-N 0 0 166.180 0.274 10 0 ACAERN Nc1nccc([C@@H]2CCOC2)n1 229666369 344610111 /nfs/dbraw/zinc/61/01/11/344610111.db2.gz MVMFODZJKRSFFC-ZCFIWIBFSA-N 0 0 165.196 0.563 10 0 ACAERN Cc1cc([C@H]2CCOC2)nc(N)n1 229666388 344610122 /nfs/dbraw/zinc/61/01/22/344610122.db2.gz LXTLNYCKGJSLPU-ZETCQYMHSA-N 0 0 179.223 0.871 10 0 ACAERN CNc1cc([C@@H]2CCOC2)[nH]n1 229666859 344610127 /nfs/dbraw/zinc/61/01/27/344610127.db2.gz PJXYZWARWUBAQO-ZCFIWIBFSA-N 0 0 167.212 0.955 10 0 ACAERN C[C@H](NN)[C@H]1CCCS1 229669679 344610576 /nfs/dbraw/zinc/61/05/76/344610576.db2.gz IXCUNROJXVCLID-NTSWFWBYSA-N 0 0 146.259 0.734 10 0 ACAERN C[C@@H](NN)[C@H]1CCCS1 229669669 344610580 /nfs/dbraw/zinc/61/05/80/344610580.db2.gz IXCUNROJXVCLID-PHDIDXHHSA-N 0 0 146.259 0.734 10 0 ACAERN C[C@H](NN)[C@@H]1CCCS1 229669663 344610590 /nfs/dbraw/zinc/61/05/90/344610590.db2.gz IXCUNROJXVCLID-WDSKDSINSA-N 0 0 146.259 0.734 10 0 ACAERN C[C@@]1(CC2CC2)NC(=O)NC1=O 229704035 344612221 /nfs/dbraw/zinc/61/22/21/344612221.db2.gz ICBWWIXTYSFRJG-QMMMGPOBSA-N 0 0 168.196 0.385 10 0 ACAERN C[C@@](O)(c1cncnc1)[C@H]1CCOC1 229703440 344612268 /nfs/dbraw/zinc/61/22/68/344612268.db2.gz UTYOGTHPJDHNFE-WPRPVWTQSA-N 0 0 194.234 0.721 10 0 ACAERN C[C@@H](NN)c1ncccc1F 229706776 344612285 /nfs/dbraw/zinc/61/22/85/344612285.db2.gz IVQFPEPSZCNBFV-RXMQYKEDSA-N 0 0 155.176 0.745 10 0 ACAERN C[C@](O)(c1cncnc1)[C@H]1CCOC1 229703435 344612296 /nfs/dbraw/zinc/61/22/96/344612296.db2.gz UTYOGTHPJDHNFE-WCBMZHEXSA-N 0 0 194.234 0.721 10 0 ACAERN C[C@](O)(c1cncnc1)[C@@H]1CCOC1 229703422 344612298 /nfs/dbraw/zinc/61/22/98/344612298.db2.gz UTYOGTHPJDHNFE-PSASIEDQSA-N 0 0 194.234 0.721 10 0 ACAERN CC[C@@H]1CCC[C@]1(O)C(N)=O 229705836 344612335 /nfs/dbraw/zinc/61/23/35/344612335.db2.gz ZHMHQABLLKCPFY-HTRCEHHLSA-N 0 0 157.213 0.413 10 0 ACAERN CC[C@H]1CCC[C@@]1(O)C(N)=O 229705829 344612340 /nfs/dbraw/zinc/61/23/40/344612340.db2.gz ZHMHQABLLKCPFY-XPUUQOCRSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@]1(CC2CCC2)NC(=O)NC1=O 229704024 344612351 /nfs/dbraw/zinc/61/23/51/344612351.db2.gz KOHAELNGOKIRLS-SECBINFHSA-N 0 0 182.223 0.775 10 0 ACAERN CC[C@H]1CCC[C@]1(O)C(N)=O 229705842 344612355 /nfs/dbraw/zinc/61/23/55/344612355.db2.gz ZHMHQABLLKCPFY-POYBYMJQSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@H](NN)c1ncccc1F 229706782 344612357 /nfs/dbraw/zinc/61/23/57/344612357.db2.gz IVQFPEPSZCNBFV-YFKPBYRVSA-N 0 0 155.176 0.745 10 0 ACAERN Cc1nccc([C@H](C)NN)n1 229751275 344613896 /nfs/dbraw/zinc/61/38/96/344613896.db2.gz YUVHKBGZNHQPAP-YFKPBYRVSA-N 0 0 152.201 0.309 10 0 ACAERN C[C@@](O)(CC1CCC1)C(N)=O 229752968 344613902 /nfs/dbraw/zinc/61/39/02/344613902.db2.gz VOOKFNVQSUCEQE-MRVPVSSYSA-N 0 0 157.213 0.413 10 0 ACAERN CN(C)c1cc(Cl)nc2ncnn12 229754056 344614441 /nfs/dbraw/zinc/61/44/41/344614441.db2.gz PSMLVELKSJBARR-UHFFFAOYSA-N 0 0 197.629 0.844 10 0 ACAERN Cc1cnc([C@H](C)NN)nc1 229762607 344614927 /nfs/dbraw/zinc/61/49/27/344614927.db2.gz XPMXULYOQHDDCX-LURJTMIESA-N 0 0 152.201 0.309 10 0 ACAERN CNc1cc([C@H]2CCOC2)[nH]n1 229666869 344610141 /nfs/dbraw/zinc/61/01/41/344610141.db2.gz PJXYZWARWUBAQO-LURJTMIESA-N 0 0 167.212 0.955 10 0 ACAERN C[C@@]1(CC2CC2)COC(N)=N1 229762274 344614959 /nfs/dbraw/zinc/61/49/59/344614959.db2.gz NHURECNKSXZLJA-MRVPVSSYSA-N 0 0 154.213 0.890 10 0 ACAERN CNC(=S)N[C@H](C)c1cn[nH]c1 229778967 344615410 /nfs/dbraw/zinc/61/54/10/344615410.db2.gz XMJJZINXODEFQL-RXMQYKEDSA-N 0 0 184.268 0.565 10 0 ACAERN C[C@]1(CC2CC2)OC(N)=NC1=O 229773954 344615416 /nfs/dbraw/zinc/61/54/16/344615416.db2.gz JBDJHSNOILRRHE-MRVPVSSYSA-N 0 0 168.196 0.417 10 0 ACAERN C[C@H](NN)[C@@H]1Cc2ccccc2O1 229777993 344615418 /nfs/dbraw/zinc/61/54/18/344615418.db2.gz ZJUVRWNTEVMKGK-XVKPBYJWSA-N 0 0 178.235 0.842 10 0 ACAERN C[C@@H](NN)[C@@H]1Cc2ccccc2O1 229777984 344615426 /nfs/dbraw/zinc/61/54/26/344615426.db2.gz ZJUVRWNTEVMKGK-XCBNKYQSSA-N 0 0 178.235 0.842 10 0 ACAERN C[C@]1(CC2CC2)NC(=S)NC1=O 229773570 344615431 /nfs/dbraw/zinc/61/54/31/344615431.db2.gz HORUPRHMHRUGLQ-MRVPVSSYSA-N 0 0 184.264 0.961 10 0 ACAERN C[C@@]1(CC2CCC2)OC(N)=NC1=O 229773964 344615666 /nfs/dbraw/zinc/61/56/66/344615666.db2.gz FAJXVLIBTSEQMN-VIFPVBQESA-N 0 0 182.223 0.807 10 0 ACAERN CNC1=N[C@](C)(CC2CC2)C(=O)N1 229773639 344615693 /nfs/dbraw/zinc/61/56/93/344615693.db2.gz DKNLQKDCADJKLH-SECBINFHSA-N 0 0 181.239 0.250 10 0 ACAERN Cn1cncc1[C@@H](NN)C1CC1 229794009 344615861 /nfs/dbraw/zinc/61/58/61/344615861.db2.gz TZQAFGPWBHOJJJ-QMMMGPOBSA-N 0 0 166.228 0.335 10 0 ACAERN NN[C@H](C(F)F)C1CC1 229799384 344615876 /nfs/dbraw/zinc/61/58/76/344615876.db2.gz SCRIMZREMKOWNT-BYPYZUCNSA-N 0 0 136.145 0.493 10 0 ACAERN CC(C)n1ccnc1N1CC[NH2+]CC1 229794994 344615905 /nfs/dbraw/zinc/61/59/05/344615905.db2.gz DHGLVSNXQPMYBD-UHFFFAOYSA-N 0 0 194.282 0.874 10 0 ACAERN C[C@@H](NN)c1cc(F)ccc1N 229781462 344616097 /nfs/dbraw/zinc/61/60/97/344616097.db2.gz XSQUBXFXVHMHFG-RXMQYKEDSA-N 0 0 169.203 0.932 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cncnc1 229806030 344616332 /nfs/dbraw/zinc/61/63/32/344616332.db2.gz QJBOEXJWEIGFJZ-ZCFIWIBFSA-N 0 0 193.206 0.184 10 0 ACAERN NN[C@@H](C(F)F)C1CCC1 229804004 344616343 /nfs/dbraw/zinc/61/63/43/344616343.db2.gz RJKGRBZDQKZIQH-RXMQYKEDSA-N 0 0 150.172 0.884 10 0 ACAERN S=C1N=NC(c2cncnc2)N1 229808563 344616353 /nfs/dbraw/zinc/61/63/53/344616353.db2.gz IPLCERLJWXRGIC-UHFFFAOYSA-N 0 0 179.208 0.550 10 0 ACAERN NN[C@@H](c1ccncc1F)C(F)F 229802223 344616396 /nfs/dbraw/zinc/61/63/96/344616396.db2.gz XGXCYBICRSENMG-LURJTMIESA-N 0 0 191.156 0.990 10 0 ACAERN CCc1nc(-c2cncnc2)n[nH]1 229808430 344616411 /nfs/dbraw/zinc/61/64/11/344616411.db2.gz CJLPAFMWWXSNEZ-UHFFFAOYSA-N 0 0 175.195 0.824 10 0 ACAERN CC[C@@H]1CN(C(N)=O)CC[C@H]1O 229804069 344616417 /nfs/dbraw/zinc/61/64/17/344616417.db2.gz SHACCZWZUJZQMJ-RNFRBKRXSA-N 0 0 172.228 0.158 10 0 ACAERN CC[C@@H]1CN(C(=O)NC)CC[C@H]1O 229804921 344616426 /nfs/dbraw/zinc/61/64/26/344616426.db2.gz BZOPEAJYKOJRHL-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN CC[C@H]1CN(C(N)=O)CC[C@@H]1O 229804061 344616489 /nfs/dbraw/zinc/61/64/89/344616489.db2.gz SHACCZWZUJZQMJ-BQBZGAKWSA-N 0 0 172.228 0.158 10 0 ACAERN C[C@H](NN)C(F)(F)Cl 229809287 344616493 /nfs/dbraw/zinc/61/64/93/344616493.db2.gz WYZQNTQDSTWNKO-REOHCLBHSA-N 0 0 144.552 0.670 10 0 ACAERN Cc1nc(-c2cncnc2)n[nH]1 229808422 344616494 /nfs/dbraw/zinc/61/64/94/344616494.db2.gz HWMQZQIARXHZPO-UHFFFAOYSA-N 0 0 161.168 0.570 10 0 ACAERN Cc1c(N)n[nH]c1-c1cncnc1 229806875 344616498 /nfs/dbraw/zinc/61/64/98/344616498.db2.gz MBRDTLQDASUVGS-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cncnc1 229806034 344616511 /nfs/dbraw/zinc/61/65/11/344616511.db2.gz QJBOEXJWEIGFJZ-LURJTMIESA-N 0 0 193.206 0.184 10 0 ACAERN CC[C@H](NN)C(F)F 229802362 344616516 /nfs/dbraw/zinc/61/65/16/344616516.db2.gz MWOWJKOFMYIVLX-VKHMYHEASA-N 0 0 124.134 0.493 10 0 ACAERN Nc1nnc(-c2cncnc2)o1 229804641 344616519 /nfs/dbraw/zinc/61/65/19/344616519.db2.gz VQQOGLSHGOZTPG-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN CC(C)[C@H](NN)C(F)F 229801275 344616520 /nfs/dbraw/zinc/61/65/20/344616520.db2.gz ZUARDWGZSUDEIV-BYPYZUCNSA-N 0 0 138.161 0.739 10 0 ACAERN CC[C@H]1CN(C(=O)NC)CC[C@H]1O 229804929 344616523 /nfs/dbraw/zinc/61/65/23/344616523.db2.gz BZOPEAJYKOJRHL-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN NN[C@H](C(F)F)C1CCC1 229804011 344616527 /nfs/dbraw/zinc/61/65/27/344616527.db2.gz RJKGRBZDQKZIQH-YFKPBYRVSA-N 0 0 150.172 0.884 10 0 ACAERN CC[C@H]1CN(C(N)=O)CC[C@H]1O 229804076 344616529 /nfs/dbraw/zinc/61/65/29/344616529.db2.gz SHACCZWZUJZQMJ-NKWVEPMBSA-N 0 0 172.228 0.158 10 0 ACAERN CC[C@@H]1CN(C(=O)NC)CC[C@@H]1O 229804905 344616531 /nfs/dbraw/zinc/61/65/31/344616531.db2.gz BZOPEAJYKOJRHL-SFYZADRCSA-N 0 0 186.255 0.419 10 0 ACAERN NCc1nnc(-c2cncnc2)s1 229821585 344617160 /nfs/dbraw/zinc/61/71/60/344617160.db2.gz YITLTAVGJGFGAX-UHFFFAOYSA-N 0 0 193.235 0.454 10 0 ACAERN CC1(NC#N)CCOCC1 229899467 344619282 /nfs/dbraw/zinc/61/92/82/344619282.db2.gz SEPZAOYUDQHJOK-UHFFFAOYSA-N 0 0 140.186 0.626 10 0 ACAERN C[C@H](NC(=O)C1CC1)c1cn[nH]c1 229960656 344621493 /nfs/dbraw/zinc/62/14/93/344621493.db2.gz PVZDIOUACRZWHF-LURJTMIESA-N 0 0 179.223 0.997 10 0 ACAERN CC(=O)N[C@H](C)c1cn[nH]c1 229960526 344621551 /nfs/dbraw/zinc/62/15/51/344621551.db2.gz CWFKSPLGMXTJKG-RXMQYKEDSA-N 0 0 153.185 0.607 10 0 ACAERN CC[C@H](O)CNc1ccc(N)cn1 229957985 344621630 /nfs/dbraw/zinc/62/16/30/344621630.db2.gz FPHHSUGEHFDWFQ-QMMMGPOBSA-N 0 0 181.239 0.847 10 0 ACAERN CC(C)[C@H](O)CNC#N 229984770 344622314 /nfs/dbraw/zinc/62/23/14/344622314.db2.gz NHYQTWDNMWVGKU-ZCFIWIBFSA-N 0 0 128.175 0.074 10 0 ACAERN CC[C@@H](O)CNc1ncns1 229996357 344622322 /nfs/dbraw/zinc/62/23/22/344622322.db2.gz VSHUAOVSQUQFGT-RXMQYKEDSA-N 0 0 173.241 0.721 10 0 ACAERN COC(=O)c1cn([C@H]2CCOC2)nn1 229985899 344622421 /nfs/dbraw/zinc/62/24/21/344622421.db2.gz KPXIVCHBHFMVCC-LURJTMIESA-N 0 0 197.194 0.026 10 0 ACAERN CC[C@H](O)C[NH+]1CC2(CCOCC2)C1 230027830 344624322 /nfs/dbraw/zinc/62/43/22/344624322.db2.gz AIJRWOOXFCIVAN-JTQLQIEISA-N 0 0 199.294 0.870 10 0 ACAERN CCOC[C@]1(C)CNC(=O)O1 230081188 344625755 /nfs/dbraw/zinc/62/57/55/344625755.db2.gz YULQLYHMDFBFAJ-ZETCQYMHSA-N 0 0 159.185 0.521 10 0 ACAERN CCOC[C@@]1(C)CC(=O)N1 230079909 344625768 /nfs/dbraw/zinc/62/57/68/344625768.db2.gz IMMHQQMISHLMPE-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN CCOC[C@]1(C)COC(=O)N1 230081170 344625775 /nfs/dbraw/zinc/62/57/75/344625775.db2.gz KMFBVXJWGSRMDA-SSDOTTSWSA-N 0 0 159.185 0.521 10 0 ACAERN OCc1cnc(N2CCCC2)cn1 230079538 344625781 /nfs/dbraw/zinc/62/57/81/344625781.db2.gz GCERVPNQIJSJKX-UHFFFAOYSA-N 0 0 179.223 0.569 10 0 ACAERN CSCCCN1C(=O)[C@H]2C[C@H]2C1=O 230075589 344625782 /nfs/dbraw/zinc/62/57/82/344625782.db2.gz ZAZORYWTJDVOKR-KNVOCYPGSA-N 0 0 199.275 0.744 10 0 ACAERN C[C@H](NC(=O)C(C)(C)O)C1CC1 230101524 344626229 /nfs/dbraw/zinc/62/62/29/344626229.db2.gz DYDZOZXCAFMMRF-LURJTMIESA-N 0 0 171.240 0.672 10 0 ACAERN OCc1cnc(O[C@@H]2CCOC2)cn1 230084913 344626252 /nfs/dbraw/zinc/62/62/52/344626252.db2.gz SLCDRCCZLTVFJL-MRVPVSSYSA-N 0 0 196.206 0.137 10 0 ACAERN CNc1cnc(C(=O)N(C)C)cn1 230092384 344626260 /nfs/dbraw/zinc/62/62/60/344626260.db2.gz GFFXMFPUBUXRFI-UHFFFAOYSA-N 0 0 180.211 0.220 10 0 ACAERN CCNc1cnc(C(=O)NC)cn1 230092773 344626273 /nfs/dbraw/zinc/62/62/73/344626273.db2.gz HXWZZRUPMGQFQF-UHFFFAOYSA-N 0 0 180.211 0.268 10 0 ACAERN CCNC(=O)c1cnc(NC)cn1 230092835 344626275 /nfs/dbraw/zinc/62/62/75/344626275.db2.gz VMLYZNQTQLWWQA-UHFFFAOYSA-N 0 0 180.211 0.268 10 0 ACAERN CCCNC(=O)c1cnc(NC)cn1 230092453 344626281 /nfs/dbraw/zinc/62/62/81/344626281.db2.gz DJSBBOVWKNAWTE-UHFFFAOYSA-N 0 0 194.238 0.658 10 0 ACAERN Cc1cnn(-c2cnc(CO)cn2)c1 230083690 344626283 /nfs/dbraw/zinc/62/62/83/344626283.db2.gz CXNLDMADKUKAQH-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)C(C)(C)O 230102077 344626285 /nfs/dbraw/zinc/62/62/85/344626285.db2.gz QREZPPZYSWPHAA-RNFRBKRXSA-N 0 0 171.240 0.530 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)C(C)(C)O 230102081 344626295 /nfs/dbraw/zinc/62/62/95/344626295.db2.gz QREZPPZYSWPHAA-NKWVEPMBSA-N 0 0 171.240 0.530 10 0 ACAERN CCOc1cnc(CO)cn1 230084403 344626302 /nfs/dbraw/zinc/62/63/02/344626302.db2.gz UILKGKSBXMVERD-UHFFFAOYSA-N 0 0 154.169 0.368 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)C(C)(C)O 230102089 344626308 /nfs/dbraw/zinc/62/63/08/344626308.db2.gz QREZPPZYSWPHAA-BQBZGAKWSA-N 0 0 171.240 0.530 10 0 ACAERN CNc1cnc(C(=O)NC(C)C)cn1 230092571 344626322 /nfs/dbraw/zinc/62/63/22/344626322.db2.gz SNUUQNKIXCBUAE-UHFFFAOYSA-N 0 0 194.238 0.657 10 0 ACAERN CCN(C)C(=O)c1cnc(NC)cn1 230094870 344626325 /nfs/dbraw/zinc/62/63/25/344626325.db2.gz NPYVHFKYNNTMAD-UHFFFAOYSA-N 0 0 194.238 0.610 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)C(C)(C)O 230102084 344626344 /nfs/dbraw/zinc/62/63/44/344626344.db2.gz QREZPPZYSWPHAA-RQJHMYQMSA-N 0 0 171.240 0.530 10 0 ACAERN CNc1cnc(C(=O)NC2CC2)cn1 230092699 344626345 /nfs/dbraw/zinc/62/63/45/344626345.db2.gz FXHZDACNNXGBOL-UHFFFAOYSA-N 0 0 192.222 0.411 10 0 ACAERN C[C@@H](CO)NC(=O)[C@H]1CCC[C@@H]1C 230169955 344628050 /nfs/dbraw/zinc/62/80/50/344628050.db2.gz RRAMOMGUFPUNJM-CIUDSAMLSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@@H](CO)NC(=O)[C@H]1CCC[C@H]1C 230175271 344628103 /nfs/dbraw/zinc/62/81/03/344628103.db2.gz RRAMOMGUFPUNJM-VGMNWLOBSA-N 0 0 185.267 0.920 10 0 ACAERN OCc1cnc(O[C@H]2CCOC2)cn1 230084917 344626331 /nfs/dbraw/zinc/62/63/31/344626331.db2.gz SLCDRCCZLTVFJL-QMMMGPOBSA-N 0 0 196.206 0.137 10 0 ACAERN CC1(C)C[C@H]1C(=O)N1CC[C@H](CO)C1 230188748 344628649 /nfs/dbraw/zinc/62/86/49/344628649.db2.gz BXMVXCOMYRHQNR-IUCAKERBSA-N 0 0 197.278 0.873 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cc[nH]c(=O)c1 230190296 344628672 /nfs/dbraw/zinc/62/86/72/344628672.db2.gz KWEOBURTGFGYSF-XPUUQOCRSA-N 0 0 192.218 0.513 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cc[nH]c(=O)c1 230190291 344628711 /nfs/dbraw/zinc/62/87/11/344628711.db2.gz KWEOBURTGFGYSF-SVRRBLITSA-N 0 0 192.218 0.513 10 0 ACAERN CN1CC[C@H](n2cc[nH]c2=S)C1=O 230277935 344630316 /nfs/dbraw/zinc/63/03/16/344630316.db2.gz CBAXFONCUCFVMG-LURJTMIESA-N 0 0 197.263 0.575 10 0 ACAERN CO[C@H]1CN(C(N)=S)CC[C@@H]1C 230306157 344630789 /nfs/dbraw/zinc/63/07/89/344630789.db2.gz XHMRTRUUWUWXAY-BQBZGAKWSA-N 0 0 188.296 0.587 10 0 ACAERN CO[C@@]1(C)CCCN(N)C1 230297930 344630849 /nfs/dbraw/zinc/63/08/49/344630849.db2.gz PMTNUNDIZIUYBM-ZETCQYMHSA-N 0 0 144.218 0.361 10 0 ACAERN CO[C@@H]1CN(C(N)=S)CC[C@H]1C 230306161 344630858 /nfs/dbraw/zinc/63/08/58/344630858.db2.gz XHMRTRUUWUWXAY-RNFRBKRXSA-N 0 0 188.296 0.587 10 0 ACAERN CO[C@]1(C)CCCN(N)C1 230297932 344630860 /nfs/dbraw/zinc/63/08/60/344630860.db2.gz PMTNUNDIZIUYBM-SSDOTTSWSA-N 0 0 144.218 0.361 10 0 ACAERN CO[C@@H]1CCCN(C(N)=S)C1 230306203 344630863 /nfs/dbraw/zinc/63/08/63/344630863.db2.gz JNLYFYFUSNMHOD-ZCFIWIBFSA-N 0 0 174.269 0.341 10 0 ACAERN CO[C@H]1CN(C(N)=S)CC[C@H]1C 230306165 344630865 /nfs/dbraw/zinc/63/08/65/344630865.db2.gz XHMRTRUUWUWXAY-RQJHMYQMSA-N 0 0 188.296 0.587 10 0 ACAERN COC(=O)N[C@@H]1CCO[C@@H]1C1CC1 230355805 344631360 /nfs/dbraw/zinc/63/13/60/344631360.db2.gz HFEURIYQLGGIHI-HTQZYQBOSA-N 0 0 185.223 0.910 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1CCC[C@H]1C 230175265 344628151 /nfs/dbraw/zinc/62/81/51/344628151.db2.gz RRAMOMGUFPUNJM-HRDYMLBCSA-N 0 0 185.267 0.920 10 0 ACAERN COc1cc(-c2ncc[nH]2)ncn1 230179327 344628152 /nfs/dbraw/zinc/62/81/52/344628152.db2.gz HPHCARCICNAYCU-UHFFFAOYSA-N 0 0 176.179 0.875 10 0 ACAERN C[C@H]1CCC[C@@H]1C(=O)N1CC(O)C1 230174298 344628165 /nfs/dbraw/zinc/62/81/65/344628165.db2.gz HYYOWWMVUQXHFD-CBAPKCEASA-N 0 0 183.251 0.626 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C 230169949 344628170 /nfs/dbraw/zinc/62/81/70/344628170.db2.gz RRAMOMGUFPUNJM-XHNCKOQMSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@H]1CCC[C@H]1C(=O)N1CC(O)C1 230174307 344628172 /nfs/dbraw/zinc/62/81/72/344628172.db2.gz HYYOWWMVUQXHFD-IONNQARKSA-N 0 0 183.251 0.626 10 0 ACAERN Nc1ccccc1-n1cn[nH]c1=O 230390740 344633904 /nfs/dbraw/zinc/63/39/04/344633904.db2.gz FONMDZUQVJBVRG-UHFFFAOYSA-N 0 0 176.179 0.143 10 0 ACAERN O=c1[nH]ncn1-c1ncccc1Cl 230393531 344634332 /nfs/dbraw/zinc/63/43/32/344634332.db2.gz VKRIMBNWMKCUSN-UHFFFAOYSA-N 0 0 196.597 0.609 10 0 ACAERN O=c1[nH]ncn1CC1(O)CCCCC1 230394587 344634716 /nfs/dbraw/zinc/63/47/16/344634716.db2.gz SMNRCADTNXVJAJ-UHFFFAOYSA-N 0 0 197.238 0.267 10 0 ACAERN C[C@@H]1CC[C@@H](CNC(=S)NN)C1 230436433 344635987 /nfs/dbraw/zinc/63/59/87/344635987.db2.gz BCWHCRJBECDNCS-RNFRBKRXSA-N 0 0 187.312 0.760 10 0 ACAERN CNC(=O)C(C)(C)COC 230444925 344636507 /nfs/dbraw/zinc/63/65/07/344636507.db2.gz DKYJLRPQXRYMOQ-UHFFFAOYSA-N 0 0 145.202 0.405 10 0 ACAERN Cc1ccn(-c2nccnc2N)n1 230677472 344639207 /nfs/dbraw/zinc/63/92/07/344639207.db2.gz STFNDXSBBBGLKS-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cn1cc(CCC(N)=S)cn1 230760196 344642546 /nfs/dbraw/zinc/64/25/46/344642546.db2.gz LTMKCNIVILQRSZ-UHFFFAOYSA-N 0 0 169.253 0.639 10 0 ACAERN CC[C@H]1C[C@H]1Nc1ncc[nH]c1=O 230906040 344645233 /nfs/dbraw/zinc/64/52/33/344645233.db2.gz OKMZWRFEHZUZTQ-NKWVEPMBSA-N 0 0 179.223 0.980 10 0 ACAERN O=C1NCCC[C@@H]1[C@H]1CCC[C@@H]1O 231001423 344647200 /nfs/dbraw/zinc/64/72/00/344647200.db2.gz XFFGFRJWCZSMIF-HLTSFMKQSA-N 0 0 183.251 0.674 10 0 ACAERN O=CNCC(F)(F)C(F)F 230723561 344640897 /nfs/dbraw/zinc/64/08/97/344640897.db2.gz SJDCZKNLNINCKO-UHFFFAOYSA-N 0 0 159.082 0.633 10 0 ACAERN CC(C)[C@@H](CCO)NC#N 231078431 344648209 /nfs/dbraw/zinc/64/82/09/344648209.db2.gz XJDSSGIFIOFQON-SSDOTTSWSA-N 0 0 142.202 0.464 10 0 ACAERN C[C@@H](O)[C@@H](C)SCC(=O)N(C)C 231188225 344649588 /nfs/dbraw/zinc/64/95/88/344649588.db2.gz YQBPNYNKOFNNHA-RNFRBKRXSA-N 0 0 191.296 0.577 10 0 ACAERN C[C@H](O)[C@H](C)SCC(=O)N(C)C 231188265 344649592 /nfs/dbraw/zinc/64/95/92/344649592.db2.gz YQBPNYNKOFNNHA-BQBZGAKWSA-N 0 0 191.296 0.577 10 0 ACAERN CCN(C)C(=O)C(C)=O 231187552 344649605 /nfs/dbraw/zinc/64/96/05/344649605.db2.gz ALKIISDHYWWZIP-UHFFFAOYSA-N 0 0 129.159 0.054 10 0 ACAERN CNC(=O)Cc1ccc2c(c1)NCC2 231228217 344650154 /nfs/dbraw/zinc/65/01/54/344650154.db2.gz NXAQTMMUIIACSN-UHFFFAOYSA-N 0 0 190.246 0.943 10 0 ACAERN Cc1ccn(Cc2cnc(N)cn2)n1 231305422 344650726 /nfs/dbraw/zinc/65/07/26/344650726.db2.gz MVOXMTDTOXHQQL-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN O=C1CC(=O)N([C@H]2CCSC2)C1 231355182 344651273 /nfs/dbraw/zinc/65/12/73/344651273.db2.gz QGEJWTSINMWJPA-LURJTMIESA-N 0 0 185.248 0.293 10 0 ACAERN Cc1cnc(CNC2COC2)s1 231360399 344651805 /nfs/dbraw/zinc/65/18/05/344651805.db2.gz UJDXHLQNALXLED-UHFFFAOYSA-N 0 0 184.264 0.940 10 0 ACAERN O=CN[C@@H]1CCCC[C@H]1CO 231361235 344651901 /nfs/dbraw/zinc/65/19/01/344651901.db2.gz MKGSCAZVMVANGL-JGVFFNPUSA-N 0 0 157.213 0.284 10 0 ACAERN O=c1[nH]ccn1[C@@H]1CCC[C@H]1CO 231364290 344651906 /nfs/dbraw/zinc/65/19/06/344651906.db2.gz HZPWPMZYULEMRJ-JGVFFNPUSA-N 0 0 182.223 0.510 10 0 ACAERN O=C1OCCN1[C@@H]1CCC[C@H]1CO 231363144 344651908 /nfs/dbraw/zinc/65/19/08/344651908.db2.gz ZOUQTXMRGQYNBM-JGVFFNPUSA-N 0 0 185.223 0.600 10 0 ACAERN CO[C@@H]1C[C@@H](CCCO)CC[C@@H]1O 231385139 344652823 /nfs/dbraw/zinc/65/28/23/344652823.db2.gz RRVBALAMNRWQRS-LPEHRKFASA-N 0 0 188.267 0.935 10 0 ACAERN COc1cc[nH]c(=O)c1F 231408449 344653022 /nfs/dbraw/zinc/65/30/22/344653022.db2.gz HTPOVTJDJFZNRX-UHFFFAOYSA-N 0 0 143.117 0.523 10 0 ACAERN CCc1cnc(CNC#N)o1 231648811 344655446 /nfs/dbraw/zinc/65/54/46/344655446.db2.gz SYYFRAUADDUUJY-UHFFFAOYSA-N 0 0 151.169 0.808 10 0 ACAERN Cn1cc(N)c(NCc2c[nH]cn2)n1 231660083 344656177 /nfs/dbraw/zinc/65/61/77/344656177.db2.gz YPYWWZBVXSBSLF-UHFFFAOYSA-N 0 0 192.226 0.338 10 0 ACAERN Cn1cc(N)c(NC2(C)CC2)n1 231661899 344656392 /nfs/dbraw/zinc/65/63/92/344656392.db2.gz VPIHEZPKCJFVEX-UHFFFAOYSA-N 0 0 166.228 0.967 10 0 ACAERN Cn1cc(N)c(OC[C@@H]2CCOC2)n1 231663689 344656420 /nfs/dbraw/zinc/65/64/20/344656420.db2.gz IQURUVZTVNHCHB-SSDOTTSWSA-N 0 0 197.238 0.418 10 0 ACAERN Cc1cnc(Cn2cnnc2CO)o1 231682847 344656951 /nfs/dbraw/zinc/65/69/51/344656951.db2.gz TYLZXJQZADEWJI-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H](C)c1cn[nH]c1 231043635 344647821 /nfs/dbraw/zinc/64/78/21/344647821.db2.gz QNFISWWFGBIMDS-NKWVEPMBSA-N 0 0 197.238 0.622 10 0 ACAERN COC(=O)[C@@H](C)N[C@H](C)c1cn[nH]c1 231043642 344647823 /nfs/dbraw/zinc/64/78/23/344647823.db2.gz QNFISWWFGBIMDS-RNFRBKRXSA-N 0 0 197.238 0.622 10 0 ACAERN COC(=O)[C@H](C)N[C@H](C)c1cn[nH]c1 231043645 344647840 /nfs/dbraw/zinc/64/78/40/344647840.db2.gz QNFISWWFGBIMDS-RQJHMYQMSA-N 0 0 197.238 0.622 10 0 ACAERN O=C(NCc1cc[nH]c1)[C@H]1CCOC1 231727098 344658074 /nfs/dbraw/zinc/65/80/74/344658074.db2.gz INRBMYWCVUYTEE-VIFPVBQESA-N 0 0 194.234 0.667 10 0 ACAERN CC(C)[C@H](Nc1ccncn1)C(N)=O 231775219 344660366 /nfs/dbraw/zinc/66/03/66/344660366.db2.gz DEYYSNSWGZSTIN-QMMMGPOBSA-N 0 0 194.238 0.398 10 0 ACAERN CCCNCc1ncon1 231773918 344660417 /nfs/dbraw/zinc/66/04/17/344660417.db2.gz VSDZMTOWELHMGW-UHFFFAOYSA-N 0 0 141.174 0.569 10 0 ACAERN c1cnc(NCCc2ncon2)cn1 231833289 344662237 /nfs/dbraw/zinc/66/22/37/344662237.db2.gz LVSJSTNKURATMU-UHFFFAOYSA-N 0 0 191.194 0.514 10 0 ACAERN O=c1[nH]c([C@H]2COCCN2)cs1 231876135 344663341 /nfs/dbraw/zinc/66/33/41/344663341.db2.gz RYSJYHUHOHYMBC-RXMQYKEDSA-N 0 0 186.236 0.510 10 0 ACAERN O=C1CCN(Cc2ccno2)C1 231897817 344664140 /nfs/dbraw/zinc/66/41/40/344664140.db2.gz MEZYOVZXEWEKFD-UHFFFAOYSA-N 0 0 166.180 0.449 10 0 ACAERN S=C1N=NCN1Cc1ccno1 231902941 344664146 /nfs/dbraw/zinc/66/41/46/344664146.db2.gz HJYWVUIBKWOPEI-UHFFFAOYSA-N 0 0 182.208 0.603 10 0 ACAERN Cc1c(N)n[nH]c1-c1ccn(C)n1 231903418 344664597 /nfs/dbraw/zinc/66/45/97/344664597.db2.gz NDXMCCNWNMMXQZ-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN COC[C@H](O)COCC(C)C 231698919 344657448 /nfs/dbraw/zinc/65/74/48/344657448.db2.gz GWXMHHQBXMYGBE-QMMMGPOBSA-N 0 0 162.229 0.666 10 0 ACAERN CO[C@H]1CC[C@H](NS(C)(=O)=O)C1 231685934 344657541 /nfs/dbraw/zinc/65/75/41/344657541.db2.gz GOUIVHUNYSFFJY-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN O=c1[nH]ccn1Cc1ccon1 231939222 344666204 /nfs/dbraw/zinc/66/62/04/344666204.db2.gz SSNRHLLBLNLRSY-UHFFFAOYSA-N 0 0 165.152 0.213 10 0 ACAERN O=c1[nH]ccn1CC1CCOCC1 231938161 344666231 /nfs/dbraw/zinc/66/62/31/344666231.db2.gz PVEDSFKFCVOZQC-UHFFFAOYSA-N 0 0 182.223 0.603 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCOC1 231937971 344666261 /nfs/dbraw/zinc/66/62/61/344666261.db2.gz KKHKKWYIWYUQHZ-SSDOTTSWSA-N 0 0 168.196 0.213 10 0 ACAERN CO[C@@H]1CCC[C@H]1n1cc[nH]c1=O 231937837 344666267 /nfs/dbraw/zinc/66/62/67/344666267.db2.gz YWBQNZRRRZSIKA-HTQZYQBOSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@H]1C[C@@](O)(c2ccn(C)n2)CCO1 231967480 344666930 /nfs/dbraw/zinc/66/69/30/344666930.db2.gz MBNOHZLLQVJUSE-WCBMZHEXSA-N 0 0 196.250 0.807 10 0 ACAERN Cn1ccc([C@H](O)c2cncs2)n1 231968607 344667087 /nfs/dbraw/zinc/66/70/87/344667087.db2.gz DSQVEZBQRBERBL-QMMMGPOBSA-N 0 0 195.247 0.958 10 0 ACAERN Cn1ccc([C@H](N)c2ncc[nH]2)n1 231975082 344667568 /nfs/dbraw/zinc/66/75/68/344667568.db2.gz MDHKTPAQRDZNEU-ZETCQYMHSA-N 0 0 177.211 0.191 10 0 ACAERN N#CNC[C@@H](O)c1ccsc1 231983589 344668688 /nfs/dbraw/zinc/66/86/88/344668688.db2.gz KXMNCGKXLDDCEW-SSDOTTSWSA-N 0 0 168.221 0.852 10 0 ACAERN O=CNC[C@@H](O)c1ccsc1 231991122 344668695 /nfs/dbraw/zinc/66/86/95/344668695.db2.gz ZJPATYGIABYELE-SSDOTTSWSA-N 0 0 171.221 0.528 10 0 ACAERN Cn1ccc(-c2nccnc2N)n1 231982977 344668718 /nfs/dbraw/zinc/66/87/18/344668718.db2.gz CRVHGJAMBIGKNA-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1ccc(C(=O)c2cnns2)n1 231998111 344669299 /nfs/dbraw/zinc/66/92/99/344669299.db2.gz AXKKMYARHTYOIO-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cn1ccc(C(=O)c2cnsn2)n1 231998851 344669305 /nfs/dbraw/zinc/66/93/05/344669305.db2.gz QIVANBDZSOTMEL-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN O=C1NCCN1Cc1ccno1 231918377 344664834 /nfs/dbraw/zinc/66/48/34/344664834.db2.gz VPFTWVNSOBTSEV-UHFFFAOYSA-N 0 0 167.168 0.200 10 0 ACAERN Nc1cnccc1-n1cc[nH]c1=O 231931315 344664960 /nfs/dbraw/zinc/66/49/60/344664960.db2.gz JQEMJAZDDKIZDA-UHFFFAOYSA-N 0 0 176.179 0.143 10 0 ACAERN O=c1[nH]ccn1Cc1ccno1 231918371 344665093 /nfs/dbraw/zinc/66/50/93/344665093.db2.gz MUOAITUYRUGHAV-UHFFFAOYSA-N 0 0 165.152 0.213 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1n1cc[nH]c1=O 231934474 344665272 /nfs/dbraw/zinc/66/52/72/344665272.db2.gz IDBVOLMPHZVUJP-RNFRBKRXSA-N 0 0 182.223 0.508 10 0 ACAERN C[C@@H](CCO)n1cc[nH]c1=O 231934326 344665273 /nfs/dbraw/zinc/66/52/73/344665273.db2.gz PEYHUIUQTVHOSL-LURJTMIESA-N 0 0 156.185 0.120 10 0 ACAERN O=c1[nH]ccn1[C@@H]1CCCC[C@@H]1O 231933894 344665274 /nfs/dbraw/zinc/66/52/74/344665274.db2.gz FAZKZHCGBCTJOD-SFYZADRCSA-N 0 0 182.223 0.652 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCC[C@H]1O 231934147 344665280 /nfs/dbraw/zinc/66/52/80/344665280.db2.gz OHTJKDVNYBUISZ-JGVFFNPUSA-N 0 0 182.223 0.337 10 0 ACAERN CC1(C)[C@@H](n2cc[nH]c2=O)C[C@H]1O 231934468 344665282 /nfs/dbraw/zinc/66/52/82/344665282.db2.gz IDBVOLMPHZVUJP-NKWVEPMBSA-N 0 0 182.223 0.508 10 0 ACAERN O=c1[nH]ccn1C1(CO)CCC1 231934452 344665408 /nfs/dbraw/zinc/66/54/08/344665408.db2.gz VTBFZNQRGXQWOM-UHFFFAOYSA-N 0 0 168.196 0.048 10 0 ACAERN C[C@@H]([C@@H]1CCCO1)n1cc[nH]c1=O 231936553 344665673 /nfs/dbraw/zinc/66/56/73/344665673.db2.gz OXSGJXBBUNXHPG-YUMQZZPRSA-N 0 0 182.223 0.916 10 0 ACAERN CCn1cc(-n2cc[nH]c2=O)cn1 231936612 344665675 /nfs/dbraw/zinc/66/56/75/344665675.db2.gz PZIBESSEMFWXOZ-UHFFFAOYSA-N 0 0 178.195 0.382 10 0 ACAERN COC[C@H](C)n1cc[nH]c1=O 231936016 344665676 /nfs/dbraw/zinc/66/56/76/344665676.db2.gz JOOQYGCERKCMFT-LURJTMIESA-N 0 0 156.185 0.384 10 0 ACAERN Cc1nc(Cn2cc[nH]c2=O)cs1 231937174 344665773 /nfs/dbraw/zinc/66/57/73/344665773.db2.gz IWNKPQATPVMTOH-UHFFFAOYSA-N 0 0 195.247 0.990 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCCO1 231935478 344665777 /nfs/dbraw/zinc/66/57/77/344665777.db2.gz HEHAVAXBZSUZSG-SSDOTTSWSA-N 0 0 168.196 0.355 10 0 ACAERN C[C@H](O)c1cn(-c2cccnc2)nn1 232082012 344671406 /nfs/dbraw/zinc/67/14/06/344671406.db2.gz SRLXGNSEMXXGOP-ZETCQYMHSA-N 0 0 190.206 0.716 10 0 ACAERN Cc1cncc(N2CC(=O)CC2=O)c1 232078282 344671408 /nfs/dbraw/zinc/67/14/08/344671408.db2.gz BGFHANLFEJEUAC-UHFFFAOYSA-N 0 0 190.202 0.696 10 0 ACAERN c1cnc(CNc2cncnc2)cn1 232087764 344672067 /nfs/dbraw/zinc/67/20/67/344672067.db2.gz GZBIWYBCQFPWKK-UHFFFAOYSA-N 0 0 187.206 0.879 10 0 ACAERN Nc1n[nH]c(CC2CCC2)n1 232155718 344672830 /nfs/dbraw/zinc/67/28/30/344672830.db2.gz CTOFMEVHFTWPSD-UHFFFAOYSA-N 0 0 152.201 0.730 10 0 ACAERN Nc1nnc(CC2CCC2)o1 232155899 344672838 /nfs/dbraw/zinc/67/28/38/344672838.db2.gz HUAIFKGDMAZRLY-UHFFFAOYSA-N 0 0 153.185 0.994 10 0 ACAERN CCc1nnc(NC2COC2)s1 232283658 344673782 /nfs/dbraw/zinc/67/37/82/344673782.db2.gz NSXHHBOIIRQHHN-UHFFFAOYSA-N 0 0 185.252 0.911 10 0 ACAERN C1C[C@@H]2CNc3nnnn3[C@@H]2C1 232466915 344678848 /nfs/dbraw/zinc/67/88/48/344678848.db2.gz HXCZSNRQHWZHDB-PHDIDXHHSA-N 0 0 165.200 0.440 10 0 ACAERN C1C[C@H]([C@H]2CCOC2)n2nnnc2N1 232480048 344680082 /nfs/dbraw/zinc/68/00/82/344680082.db2.gz UWMCVKUECPDFBQ-NKWVEPMBSA-N 0 0 195.226 0.066 10 0 ACAERN C1C[C@H]([C@@H]2CCOC2)n2nnnc2N1 232479933 344680100 /nfs/dbraw/zinc/68/01/00/344680100.db2.gz UWMCVKUECPDFBQ-RNFRBKRXSA-N 0 0 195.226 0.066 10 0 ACAERN CC(C)(O)C(=O)C1CCOCC1 232554033 344681944 /nfs/dbraw/zinc/68/19/44/344681944.db2.gz IZDOOEPVINAAOA-UHFFFAOYSA-N 0 0 172.224 0.753 10 0 ACAERN CC(C)(O)C(=O)C1CC1 232553988 344681989 /nfs/dbraw/zinc/68/19/89/344681989.db2.gz SWSPNQJWBMZGFG-UHFFFAOYSA-N 0 0 128.171 0.736 10 0 ACAERN CC(=O)NC(=O)c1cncc(Cl)n1 232554769 344682001 /nfs/dbraw/zinc/68/20/01/344682001.db2.gz ZXSZQFJUZDDRSR-UHFFFAOYSA-N 0 0 199.597 0.406 10 0 ACAERN CC(C)(C)NC(=O)c1cncc(N)n1 232554115 344682023 /nfs/dbraw/zinc/68/20/23/344682023.db2.gz WHGQMIMXGGLDLU-UHFFFAOYSA-N 0 0 194.238 0.587 10 0 ACAERN C/C=C/C(=O)NCc1ccncn1 232554877 344682037 /nfs/dbraw/zinc/68/20/37/344682037.db2.gz BLMBVIXLVPLMAF-NSCUHMNNSA-N 0 0 177.207 0.669 10 0 ACAERN CC(C)(O)C[C@@H]1COCCC1=O 232560503 344682825 /nfs/dbraw/zinc/68/28/25/344682825.db2.gz NWPYBJGAIMVSPL-SSDOTTSWSA-N 0 0 172.224 0.753 10 0 ACAERN CC(C)(O)C[C@@H]1COCC[C@@H]1O 232560559 344682827 /nfs/dbraw/zinc/68/28/27/344682827.db2.gz YPHJCDXIMGCMGU-SFYZADRCSA-N 0 0 174.240 0.545 10 0 ACAERN CCCn1ncc(NC)cc1=O 232374116 344676007 /nfs/dbraw/zinc/67/60/07/344676007.db2.gz KAHROPOXASXJRI-UHFFFAOYSA-N 0 0 167.212 0.695 10 0 ACAERN CCn1ncc(NC2CC2)cc1=O 232378068 344676014 /nfs/dbraw/zinc/67/60/14/344676014.db2.gz WIMNDDZJDOCHJS-UHFFFAOYSA-N 0 0 179.223 0.838 10 0 ACAERN CC(C)(O)[C@@H](O)Cc1cccnc1N 232564490 344683328 /nfs/dbraw/zinc/68/33/28/344683328.db2.gz CQHVGDZUPLMKCI-QMMMGPOBSA-N 0 0 196.250 0.338 10 0 ACAERN CC(C)C1CC(O)(C(N)=O)C1 232566868 344683333 /nfs/dbraw/zinc/68/33/33/344683333.db2.gz ULMDIJHCEYGZPF-UHFFFAOYSA-N 0 0 157.213 0.269 10 0 ACAERN CC(C)(O)[C@@H](O)Cc1cccnc1 232564441 344683338 /nfs/dbraw/zinc/68/33/38/344683338.db2.gz RKSLUAFOHHUAFI-VIFPVBQESA-N 0 0 181.235 0.756 10 0 ACAERN C1CC[C@@H]2[C@@H](C1)CNc1nnnn12 232565565 344683358 /nfs/dbraw/zinc/68/33/58/344683358.db2.gz QHCGOFWTOUEQLJ-NKWVEPMBSA-N 0 0 179.227 0.830 10 0 ACAERN CC(C)(O)[C@@H](O)Cc1ccccn1 232564391 344683379 /nfs/dbraw/zinc/68/33/79/344683379.db2.gz WXOPOJQLBWVDKW-VIFPVBQESA-N 0 0 181.235 0.756 10 0 ACAERN C1CC[C@@H]2[C@H](C1)CNc1nnnn12 232566399 344683388 /nfs/dbraw/zinc/68/33/88/344683388.db2.gz QHCGOFWTOUEQLJ-RNFRBKRXSA-N 0 0 179.227 0.830 10 0 ACAERN CC(C)C1CC(NN)C1 232563939 344683389 /nfs/dbraw/zinc/68/33/89/344683389.db2.gz NHZMJVZYAUHDCL-UHFFFAOYSA-N 0 0 128.219 0.884 10 0 ACAERN CC(C)(O)C(=O)N[C@@H]1CC1(C)C 232567701 344683757 /nfs/dbraw/zinc/68/37/57/344683757.db2.gz WRBFYHDVPKNHGN-ZCFIWIBFSA-N 0 0 171.240 0.672 10 0 ACAERN CC(C)(O)C(=O)N[C@]1(C)CCOC1 232570374 344683790 /nfs/dbraw/zinc/68/37/90/344683790.db2.gz GVOLRFKJRJAGRQ-SECBINFHSA-N 0 0 187.239 0.053 10 0 ACAERN CC(C)=CCNC(=O)c1nnc[nH]1 232595915 344685211 /nfs/dbraw/zinc/68/52/11/344685211.db2.gz AGADTLNKOGIYQW-UHFFFAOYSA-N 0 0 180.211 0.501 10 0 ACAERN CC(C)OC[C@@H](O)CC1OCCO1 232673079 344687543 /nfs/dbraw/zinc/68/75/43/344687543.db2.gz XNDJDGFGUKUIPO-QMMMGPOBSA-N 0 0 190.239 0.535 10 0 ACAERN CC(C)OC[C@H](O)CC1OCCO1 232701064 344688056 /nfs/dbraw/zinc/68/80/56/344688056.db2.gz XNDJDGFGUKUIPO-MRVPVSSYSA-N 0 0 190.239 0.535 10 0 ACAERN CC(C)[C@H](O)C(=O)C1CC1 232748304 344689002 /nfs/dbraw/zinc/68/90/02/344689002.db2.gz XLHLTNJSWAZECR-ZETCQYMHSA-N 0 0 142.198 0.982 10 0 ACAERN CC(C)[C@H](O)C(=O)c1cccnc1N 232758675 344689678 /nfs/dbraw/zinc/68/96/78/344689678.db2.gz UGTVCHWMRXCVCC-QMMMGPOBSA-N 0 0 194.234 0.863 10 0 ACAERN CC1(C)C[C@@H]1Nc1nnc(CN)o1 232797215 344691262 /nfs/dbraw/zinc/69/12/62/344691262.db2.gz BQZMNBJQOYCDMP-YFKPBYRVSA-N 0 0 182.227 0.739 10 0 ACAERN CC1(C)C[C@H]1CN1CC(=O)CC1=O 232799341 344691411 /nfs/dbraw/zinc/69/14/11/344691411.db2.gz PVCDXEAFMUEUHK-ZETCQYMHSA-N 0 0 181.235 0.834 10 0 ACAERN CC1(Nc2nnc(N)o2)CCOCC1 232832595 344694026 /nfs/dbraw/zinc/69/40/26/344694026.db2.gz QYNSDKVJMIRAGU-UHFFFAOYSA-N 0 0 198.226 0.633 10 0 ACAERN CC1(CNc2nnc(N)o2)CC1 232845577 344694386 /nfs/dbraw/zinc/69/43/86/344694386.db2.gz GOJGISDASHFXTJ-UHFFFAOYSA-N 0 0 168.200 0.864 10 0 ACAERN CC1(CNc2nnc(CN)o2)CC1 232845050 344694641 /nfs/dbraw/zinc/69/46/41/344694641.db2.gz SUEPCEKNRZEOGF-UHFFFAOYSA-N 0 0 182.227 0.740 10 0 ACAERN CC1(CN2C(=S)N=NC2N)CC1 232851822 344695100 /nfs/dbraw/zinc/69/51/00/344695100.db2.gz UGLBVYBPELSACV-UHFFFAOYSA-N 0 0 184.268 0.949 10 0 ACAERN CC1(C)C[C@@H]1CN1C[C@H](CO)CC1=O 232866423 344695691 /nfs/dbraw/zinc/69/56/91/344695691.db2.gz PURIUCHVAOCSDX-RKDXNWHRSA-N 0 0 197.278 0.873 10 0 ACAERN CC1(C)C[C@@H]1c1n[nH]c(CO)n1 232865276 344695692 /nfs/dbraw/zinc/69/56/92/344695692.db2.gz TVKDUOFVELPFRN-RXMQYKEDSA-N 0 0 167.212 0.811 10 0 ACAERN CC1(C)C[C@@H]1CN1C[C@@H](CO)CC1=O 232866101 344695697 /nfs/dbraw/zinc/69/56/97/344695697.db2.gz PURIUCHVAOCSDX-DTWKUNHWSA-N 0 0 197.278 0.873 10 0 ACAERN CC1(C)C[C@@H]1C1N=NC(=S)N1N 232865909 344695706 /nfs/dbraw/zinc/69/57/06/344695706.db2.gz BRVVWSHSTXUKSN-SCSAIBSYSA-N 0 0 184.268 0.794 10 0 ACAERN CC1(C)C[C@@H]1CN1CC(=O)NC1=O 232864652 344695720 /nfs/dbraw/zinc/69/57/20/344695720.db2.gz OSNBDDTZIHFGKT-ZCFIWIBFSA-N 0 0 182.223 0.584 10 0 ACAERN CC1(C)C[C@@H]1CN1CCC(=O)C1=O 232864862 344695725 /nfs/dbraw/zinc/69/57/25/344695725.db2.gz LCZOFGJCPPYNMK-SSDOTTSWSA-N 0 0 181.235 0.834 10 0 ACAERN CC1(C)C[C@@H]1c1nnc(C[NH3+])[nH]1 232865154 344695727 /nfs/dbraw/zinc/69/57/27/344695727.db2.gz KSXZQPSTNYDDEW-RXMQYKEDSA-N 0 0 166.228 0.777 10 0 ACAERN CC1(C)C[C@@H]1CN1C[C@@H](O)CC1=O 232866217 344695736 /nfs/dbraw/zinc/69/57/36/344695736.db2.gz MRUAFOHASFYETN-SFYZADRCSA-N 0 0 183.251 0.626 10 0 ACAERN CC1(C)C[C@H]1C(=O)NC1CC(O)C1 232919292 344696882 /nfs/dbraw/zinc/69/68/82/344696882.db2.gz VUOIACBSEIMDHV-RRQHEKLDSA-N 0 0 183.251 0.672 10 0 ACAERN CCC1(CNC=O)CC1 232938698 344697437 /nfs/dbraw/zinc/69/74/37/344697437.db2.gz UVCVSMBYDXHLHR-UHFFFAOYSA-N 0 0 127.187 0.923 10 0 ACAERN CC1(C)C[C@H]1Cn1nnnc1N 232959127 344697453 /nfs/dbraw/zinc/69/74/53/344697453.db2.gz QBBFGBGMGFZKSB-YFKPBYRVSA-N 0 0 167.216 0.301 10 0 ACAERN CC1(C)C[C@H]1Cn1cnnc1CO 232958686 344697459 /nfs/dbraw/zinc/69/74/59/344697459.db2.gz NZGBWOGYUAJLSZ-ZETCQYMHSA-N 0 0 181.239 0.817 10 0 ACAERN CC1(C)C[C@H]1CNc1n[nH]c(N)n1 232944460 344697512 /nfs/dbraw/zinc/69/75/12/344697512.db2.gz XVRROJOBZYQOQS-YFKPBYRVSA-N 0 0 181.243 0.845 10 0 ACAERN CCCNC(=O)c1cncc(N)n1 233077095 344699315 /nfs/dbraw/zinc/69/93/15/344699315.db2.gz IBZJZTMVMMJOGX-UHFFFAOYSA-N 0 0 180.211 0.199 10 0 ACAERN CCC[C@H]1C[C@H]1N1CCNCC1=O 233362073 344701258 /nfs/dbraw/zinc/70/12/58/344701258.db2.gz GIPLCYXUAPRHPY-DTWKUNHWSA-N 0 0 182.267 0.607 10 0 ACAERN CCCC1NC(=C2C=NN=N2)NC1=O 233402031 344701674 /nfs/dbraw/zinc/70/16/74/344701674.db2.gz DADUQACVUUJKAK-UHFFFAOYSA-N 0 0 193.210 0.853 10 0 ACAERN CCNC(=O)NC[C@@H]1CCO[C@H]1C 233480759 344702091 /nfs/dbraw/zinc/70/20/91/344702091.db2.gz FROLDWHUNGQYCV-YUMQZZPRSA-N 0 0 186.255 0.731 10 0 ACAERN CCNC(=O)[C@H]1CCO[C@@H]1CC 233481326 344702147 /nfs/dbraw/zinc/70/21/47/344702147.db2.gz QFEAFRPIBKPDAN-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCS[C@H]1C 233573133 344702936 /nfs/dbraw/zinc/70/29/36/344702936.db2.gz BLTKKEAINBTZFQ-XPUUQOCRSA-N 0 0 189.280 0.945 10 0 ACAERN CC1(C)C[C@@H]1CN1CNCC1=O 232865918 344695783 /nfs/dbraw/zinc/69/57/83/344695783.db2.gz SMRDGQVJTHYAOW-SSDOTTSWSA-N 0 0 168.240 0.422 10 0 ACAERN CC1(C)C[C@@H]1CN1CCNCC1=O 232865559 344695857 /nfs/dbraw/zinc/69/58/57/344695857.db2.gz DBFUDFFECPRGMK-MRVPVSSYSA-N 0 0 182.267 0.464 10 0 ACAERN CC1(C)C[C@@H]1c1noc([C@H](N)CO)n1 232869521 344696108 /nfs/dbraw/zinc/69/61/08/344696108.db2.gz CCNHOZNISUDBMA-PHDIDXHHSA-N 0 0 197.238 0.575 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1nnc(N)o1 233919237 344707245 /nfs/dbraw/zinc/70/72/45/344707245.db2.gz SYJOUDCJALWVLH-RFZPGFLSSA-N 0 0 168.200 0.862 10 0 ACAERN CC[C@@H]1C[C@@H]1N1CC(=O)NC1=O 233928991 344707601 /nfs/dbraw/zinc/70/76/01/344707601.db2.gz JGHPYEPURRVWIY-RITPCOANSA-N 0 0 168.196 0.337 10 0 ACAERN CC[C@@H]1C[C@]1(O)c1cccc(=O)[nH]1 233931062 344707612 /nfs/dbraw/zinc/70/76/12/344707612.db2.gz DCSJXEKCQPJRGQ-GMSGAONNSA-N 0 0 179.219 0.992 10 0 ACAERN CC[C@@H]1[C@@H](C)CNc2nnnn21 233929220 344707614 /nfs/dbraw/zinc/70/76/14/344707614.db2.gz KDHIBMZHFCNIDF-NTSWFWBYSA-N 0 0 167.216 0.686 10 0 ACAERN CC[C@@H]1C[C@]1(O)c1c[nH]ccc1=O 233930606 344707627 /nfs/dbraw/zinc/70/76/27/344707627.db2.gz YAEIGHYXKUQXRY-GMSGAONNSA-N 0 0 179.219 0.992 10 0 ACAERN CC[C@@H]1C[C@@]1(O)c1cc[nH]c(=O)c1 233930918 344707632 /nfs/dbraw/zinc/70/76/32/344707632.db2.gz WJHOKPOAHSHTIH-XCBNKYQSSA-N 0 0 179.219 0.992 10 0 ACAERN CC[C@@H]1C[C@@H]1N1CCC(=O)CC1=O 233929166 344707633 /nfs/dbraw/zinc/70/76/33/344707633.db2.gz IAKCZMBQNQCJFI-APPZFPTMSA-N 0 0 181.235 0.976 10 0 ACAERN CC[C@@H]1C[C@H]1N1CCC(=O)NC1=O 233934588 344708056 /nfs/dbraw/zinc/70/80/56/344708056.db2.gz ZKQKWDANJJRSAR-RNFRBKRXSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)c1cc(N)n[nH]1 233942680 344708063 /nfs/dbraw/zinc/70/80/63/344708063.db2.gz KKBYPUKMPCKNLG-RITPCOANSA-N 0 0 194.238 0.520 10 0 ACAERN CC[C@@H]1C[C@H]1N1CN[C@@H](C)C1=O 233935178 344708079 /nfs/dbraw/zinc/70/80/79/344708079.db2.gz OMDGMDXCNXANSO-XLPZGREQSA-N 0 0 168.240 0.563 10 0 ACAERN CC[C@@H]1C[C@H]1N1CCNCC1=O 233934823 344708087 /nfs/dbraw/zinc/70/80/87/344708087.db2.gz AXYSIBODYKNXFR-HTQZYQBOSA-N 0 0 168.240 0.217 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)c1cc(N)n[nH]1 233943894 344708091 /nfs/dbraw/zinc/70/80/91/344708091.db2.gz KKBYPUKMPCKNLG-PHDIDXHHSA-N 0 0 194.238 0.520 10 0 ACAERN CC[C@@H]1C[C@@H]1N1CNC2(CC2)C1=O 233931921 344708190 /nfs/dbraw/zinc/70/81/90/344708190.db2.gz LMUKSNMDZQYEJC-SFYZADRCSA-N 0 0 180.251 0.707 10 0 ACAERN CCNC(=O)c1cc(F)cnc1N 233968267 344709058 /nfs/dbraw/zinc/70/90/58/344709058.db2.gz OOOGBUYRXULNQK-UHFFFAOYSA-N 0 0 183.186 0.553 10 0 ACAERN CCN(C)c1nnc([C@H](C)N)o1 233992675 344709435 /nfs/dbraw/zinc/70/94/35/344709435.db2.gz NFYOKRNXPKJMRS-YFKPBYRVSA-N 0 0 170.216 0.545 10 0 ACAERN CCN(C)c1cc(N)c(C(N)=O)s1 233977275 344709466 /nfs/dbraw/zinc/70/94/66/344709466.db2.gz LZXIOGBCWQWWRP-UHFFFAOYSA-N 0 0 199.279 0.885 10 0 ACAERN CCN(C)c1nnc(N)o1 233992519 344709525 /nfs/dbraw/zinc/70/95/25/344709525.db2.gz XRJARDKSQYSRIB-UHFFFAOYSA-N 0 0 142.162 0.108 10 0 ACAERN CC[C@H]1C[C@H]1N1CNC2(CC2)C1=O 234058781 344711147 /nfs/dbraw/zinc/71/11/47/344711147.db2.gz LMUKSNMDZQYEJC-JGVFFNPUSA-N 0 0 180.251 0.707 10 0 ACAERN CC[C@H]1C[C@@H]1N1CC(=O)CC1=O 234062106 344711462 /nfs/dbraw/zinc/71/14/62/344711462.db2.gz XCQZQXJPXXHEHE-XPUUQOCRSA-N 0 0 167.208 0.586 10 0 ACAERN CC[C@H]1C[C@@H]1N1CCC(=O)CC1=O 234062396 344711464 /nfs/dbraw/zinc/71/14/64/344711464.db2.gz IAKCZMBQNQCJFI-CBAPKCEASA-N 0 0 181.235 0.976 10 0 ACAERN CC[C@H]1C[C@@H]1N1CCNCC1=O 234062878 344711470 /nfs/dbraw/zinc/71/14/70/344711470.db2.gz AXYSIBODYKNXFR-YUMQZZPRSA-N 0 0 168.240 0.217 10 0 ACAERN CC[C@H]1C[C@@H]1N1CC(=O)NC1=O 234062150 344711488 /nfs/dbraw/zinc/71/14/88/344711488.db2.gz JGHPYEPURRVWIY-WDSKDSINSA-N 0 0 168.196 0.337 10 0 ACAERN CC[C@](C)(OC)c1nc(N)n(C)n1 234153856 344713743 /nfs/dbraw/zinc/71/37/43/344713743.db2.gz QIFGCKNFDDXUKX-QMMMGPOBSA-N 0 0 184.243 0.669 10 0 ACAERN CCc1nc(-c2cncn2C)n[nH]1 234157409 344713796 /nfs/dbraw/zinc/71/37/96/344713796.db2.gz HVNKSXUWBGSJSG-UHFFFAOYSA-N 0 0 177.211 0.768 10 0 ACAERN CCOC1CC(N2C[C@@H](O)CC2=O)C1 233749734 344703936 /nfs/dbraw/zinc/70/39/36/344703936.db2.gz ZBKJKGRTUIFNSA-MGURRDGZSA-N 0 0 199.250 0.147 10 0 ACAERN CCOC1CC(n2cc[nH]c2=O)C1 233774466 344704393 /nfs/dbraw/zinc/70/43/93/344704393.db2.gz DGLZDOBZRSJRKH-UHFFFAOYSA-N 0 0 182.223 0.916 10 0 ACAERN CCOc1c(N)nsc1N 233787973 344704396 /nfs/dbraw/zinc/70/43/96/344704396.db2.gz BKWHJYSOLAHOBZ-UHFFFAOYSA-N 0 0 159.214 0.706 10 0 ACAERN CCOC1CC(Nc2nnc(N)o2)C1 233768022 344704408 /nfs/dbraw/zinc/70/44/08/344704408.db2.gz SJCDINCRTDGDNU-UHFFFAOYSA-N 0 0 198.226 0.631 10 0 ACAERN CCOC1CC(O)(c2cncnc2)C1 233773067 344704410 /nfs/dbraw/zinc/70/44/10/344704410.db2.gz FMESVEZNTNCZMJ-UHFFFAOYSA-N 0 0 194.234 0.863 10 0 ACAERN CCOC1CC2(COC(=O)N2)C1 233776428 344704415 /nfs/dbraw/zinc/70/44/15/344704415.db2.gz KMNWCRKBEVZDGX-UHFFFAOYSA-N 0 0 171.196 0.664 10 0 ACAERN CCOC1CC(O)(c2ccn(C)n2)C1 233772782 344704424 /nfs/dbraw/zinc/70/44/24/344704424.db2.gz IODJCNRICLQLQM-UHFFFAOYSA-N 0 0 196.250 0.807 10 0 ACAERN CC[C@@H](C)NC(=O)c1cncc(N)n1 233859580 344705392 /nfs/dbraw/zinc/70/53/92/344705392.db2.gz ZVJRTEYLOJOTOG-ZCFIWIBFSA-N 0 0 194.238 0.587 10 0 ACAERN CCn1cc([C@@H]2CC(=O)N2)cn1 234218273 344714753 /nfs/dbraw/zinc/71/47/53/344714753.db2.gz UDICFIVGJOERQF-ZETCQYMHSA-N 0 0 165.196 0.464 10 0 ACAERN CCn1nccc1[C@H](O)[C@H](C)O 234206148 344714804 /nfs/dbraw/zinc/71/48/04/344714804.db2.gz HIBKPSNGKQEOLO-POYBYMJQSA-N 0 0 170.212 0.317 10 0 ACAERN CN(C(=O)C(C)(C)O)c1ccncc1 234224655 344715453 /nfs/dbraw/zinc/71/54/53/344715453.db2.gz VSURQFWGIUOSIT-UHFFFAOYSA-N 0 0 194.234 0.815 10 0 ACAERN CN(C)C(=O)NC[C@H]1CC[C@H](O)C1 234223929 344715502 /nfs/dbraw/zinc/71/55/02/344715502.db2.gz BEWZJLMNCCFJSK-YUMQZZPRSA-N 0 0 186.255 0.419 10 0 ACAERN CN(C)C(=O)NC[C@@H]1CC[C@@H](O)C1 234223667 344715529 /nfs/dbraw/zinc/71/55/29/344715529.db2.gz BEWZJLMNCCFJSK-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN CCn1cc([C@H](N)c2ncon2)cn1 234245980 344715790 /nfs/dbraw/zinc/71/57/90/344715790.db2.gz AMPIEEZOKLEDDF-ZETCQYMHSA-N 0 0 193.210 0.334 10 0 ACAERN CN(C)N=c1cc(N)[nH]s1 234246718 344715856 /nfs/dbraw/zinc/71/58/56/344715856.db2.gz UHRRRTYHQDEBKD-UHFFFAOYSA-N 0 0 158.230 0.614 10 0 ACAERN CN(C)Nc1ccc(N)c(N)c1 234247539 344715861 /nfs/dbraw/zinc/71/58/61/344715861.db2.gz YEFQZCZXOKZPQO-UHFFFAOYSA-N 0 0 166.228 0.740 10 0 ACAERN CCn1cc([C@H]2CNC(=O)C2)cn1 234256478 344716124 /nfs/dbraw/zinc/71/61/24/344716124.db2.gz BPDGEFLEKMWYEC-SSDOTTSWSA-N 0 0 179.223 0.507 10 0 ACAERN CN(C[C@@H]1CCCO1)c1nnc(N)o1 234270293 344716341 /nfs/dbraw/zinc/71/63/41/344716341.db2.gz HLAFGRASOLLVDL-LURJTMIESA-N 0 0 198.226 0.267 10 0 ACAERN CCn1cc(-c2ncn(N)c2N)cn1 234270245 344716343 /nfs/dbraw/zinc/71/63/43/344716343.db2.gz NHXZUDXIMNGIOB-UHFFFAOYSA-N 0 0 192.226 0.063 10 0 ACAERN CN(C[C@H]1CCCO1)c1nnc(N)o1 234295022 344716820 /nfs/dbraw/zinc/71/68/20/344716820.db2.gz HLAFGRASOLLVDL-ZCFIWIBFSA-N 0 0 198.226 0.267 10 0 ACAERN CN(C)c1ncc(F)cc1CO 234288819 344717088 /nfs/dbraw/zinc/71/70/88/344717088.db2.gz ZPFMCSOKPAOZGX-UHFFFAOYSA-N 0 0 170.187 0.779 10 0 ACAERN C[N@@H+]1CCCC[C@@H]1CN/C=C/C(=O)[O-] 234323737 344717554 /nfs/dbraw/zinc/71/75/54/344717554.db2.gz QKDRNONDJCUKOD-VUHVRTRXSA-N 0 0 198.266 0.659 10 0 ACAERN CNC(=O)c1c(N)nsc1NC 234341735 344718167 /nfs/dbraw/zinc/71/81/67/344718167.db2.gz KTQAAKSVWJIXIA-UHFFFAOYSA-N 0 0 186.240 0.127 10 0 ACAERN CNC(=S)NC[C@H]1CCO[C@H]1C 234367601 344719036 /nfs/dbraw/zinc/71/90/36/344719036.db2.gz XFFSALNEJURCNT-NKWVEPMBSA-N 0 0 188.296 0.505 10 0 ACAERN CNC(=S)NCc1ccncn1 234367845 344719329 /nfs/dbraw/zinc/71/93/29/344719329.db2.gz ZJUVLDGBJXEKDV-UHFFFAOYSA-N 0 0 182.252 0.071 10 0 ACAERN COC(=O)[C@@H]1NCCCC1(C)C 234566215 344723347 /nfs/dbraw/zinc/72/33/47/344723347.db2.gz LVPVIIXJILKIDY-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN COC(=O)C=CN[C@H]1C[C@@H]1C 234595395 344723354 /nfs/dbraw/zinc/72/33/54/344723354.db2.gz UBJDSICGXIQPBB-FWDZIHJBSA-N 0 0 155.197 0.671 10 0 ACAERN COC(=O)C=CN[C@@H]1C[C@@H]1C 234587904 344723360 /nfs/dbraw/zinc/72/33/60/344723360.db2.gz UBJDSICGXIQPBB-HKFDCFJWSA-N 0 0 155.197 0.671 10 0 ACAERN COC(=O)C=CN[C@@H]1C[C@H]1C 234588137 344723363 /nfs/dbraw/zinc/72/33/63/344723363.db2.gz UBJDSICGXIQPBB-KYNVUQBWSA-N 0 0 155.197 0.671 10 0 ACAERN COCC(C)(C)Nc1nnc(N)o1 234590267 344723368 /nfs/dbraw/zinc/72/33/68/344723368.db2.gz GRVMYQZLSYXABR-UHFFFAOYSA-N 0 0 186.215 0.489 10 0 ACAERN COC(=O)C=CN[C@@H]1CCO[C@@H](C)C1 234586885 344723370 /nfs/dbraw/zinc/72/33/70/344723370.db2.gz RDYCOITVHCREHY-AFRAPRFESA-N 0 0 199.250 0.830 10 0 ACAERN COC(C)(C)C[C@@H]1CC(=O)N1 234609644 344724092 /nfs/dbraw/zinc/72/40/92/344724092.db2.gz DLBSCXXJNOTHKV-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN COC(=O)C=CNn1cccc1 234601862 344724093 /nfs/dbraw/zinc/72/40/93/344724093.db2.gz OALAPRUNKYITEL-SNAWJCMRSA-N 0 0 166.180 0.718 10 0 ACAERN COC(C)(C)C[C@@H]1CNC(=O)O1 234612186 344724102 /nfs/dbraw/zinc/72/41/02/344724102.db2.gz MKTDKCQHNMCXMT-ZCFIWIBFSA-N 0 0 173.212 0.910 10 0 ACAERN COC1CC(N2CCCNC2=O)C1 234609257 344724127 /nfs/dbraw/zinc/72/41/27/344724127.db2.gz YVPVFFRHKSSNGB-UHFFFAOYSA-N 0 0 184.239 0.579 10 0 ACAERN COCC(=O)C1(O)CCCC1 234600558 344724128 /nfs/dbraw/zinc/72/41/28/344724128.db2.gz DZMYUVBAPVFJLD-UHFFFAOYSA-N 0 0 158.197 0.507 10 0 ACAERN COC(C)(C)Cc1[nH]c(=O)[nH]c1N 234614625 344724135 /nfs/dbraw/zinc/72/41/35/344724135.db2.gz MGSLZKNGEAPGDG-YFKPBYRVSA-N 0 0 185.227 0.251 10 0 ACAERN COC1CC(N2CCNC2=O)C1 234612308 344724167 /nfs/dbraw/zinc/72/41/67/344724167.db2.gz SOSBLAWCGOJWJS-UHFFFAOYSA-N 0 0 170.212 0.189 10 0 ACAERN COC1CC(N2C(=O)[C@@H](C)N[C@@H]2C)C1 234620921 344724675 /nfs/dbraw/zinc/72/46/75/344724675.db2.gz UCLZMJKQDZEUIV-DKATWDMPSA-N 0 0 198.266 0.330 10 0 ACAERN COC(C)(C)Cc1ncc[nH]c1=O 234663306 344725050 /nfs/dbraw/zinc/72/50/50/344725050.db2.gz STNDXXWMKBUETK-UHFFFAOYSA-N 0 0 182.223 0.737 10 0 ACAERN COC1CC2(CC(=O)NC(=O)C2)C1 234675991 344725052 /nfs/dbraw/zinc/72/50/52/344725052.db2.gz LOPWKIWAYXLQKM-UHFFFAOYSA-N 0 0 183.207 0.218 10 0 ACAERN COC1(CN2C[C@@H](O)CC2=O)CCC1 234658318 344725175 /nfs/dbraw/zinc/72/51/75/344725175.db2.gz ZRFWTNKZIQWFDL-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN COC1CC2(CC(=O)N[C@@H]2C)C1 234677572 344725205 /nfs/dbraw/zinc/72/52/05/344725205.db2.gz IQBXCPQSRPFHIV-SXJRXYEXSA-N 0 0 169.224 0.690 10 0 ACAERN CO[N-]C(=O)[C@H]1[NH2+]CCC[C@@H]1C 234734275 344726194 /nfs/dbraw/zinc/72/61/94/344726194.db2.gz FWURZULWJKRWAG-BQBZGAKWSA-N 0 0 172.228 0.052 10 0 ACAERN CON(C)c1nc(Cl)ncc1N 234730865 344726199 /nfs/dbraw/zinc/72/61/99/344726199.db2.gz CSFASAGIOQZBLI-UHFFFAOYSA-N 0 0 188.618 0.710 10 0 ACAERN CO[C@@H](C1=NC(C)(C)C(=O)N1)C1CC1 234760912 344726570 /nfs/dbraw/zinc/72/65/70/344726570.db2.gz UDPZDAUVFRBTEY-SSDOTTSWSA-N 0 0 196.250 0.718 10 0 ACAERN CO[C@@H](C)CNc1nc(C)no1 234753085 344726682 /nfs/dbraw/zinc/72/66/82/344726682.db2.gz YRDQRFVUIXQFRK-YFKPBYRVSA-N 0 0 171.200 0.825 10 0 ACAERN CO[C@H](C)CNc1nc(C)no1 234760698 344726701 /nfs/dbraw/zinc/72/67/01/344726701.db2.gz YRDQRFVUIXQFRK-RXMQYKEDSA-N 0 0 171.200 0.825 10 0 ACAERN CO[C@@H]1CCCC[C@@]12CC(=O)N2 234765450 344726705 /nfs/dbraw/zinc/72/67/05/344726705.db2.gz YCJCHYHFBTZDCR-VXNVDRBHSA-N 0 0 169.224 0.834 10 0 ACAERN CO[C@H]1C[C@@H](NC=O)C1(C)C 234774234 344727029 /nfs/dbraw/zinc/72/70/29/344727029.db2.gz RDQXYODARMLOFQ-RQJHMYQMSA-N 0 0 157.213 0.546 10 0 ACAERN COC1CC2(CNC(=O)O2)C1 234814850 344728795 /nfs/dbraw/zinc/72/87/95/344728795.db2.gz BUNAPJAALQHQPT-UHFFFAOYSA-N 0 0 157.169 0.274 10 0 ACAERN CO[C@H]1CCCC[C@@]12COC(N)=N2 234828203 344728806 /nfs/dbraw/zinc/72/88/06/344728806.db2.gz GCWZFHLGJYGHBP-IONNQARKSA-N 0 0 184.239 0.659 10 0 ACAERN COC1CC2(C[NH2+]C[C@@H]2C(=O)[O-])C1 234815192 344728810 /nfs/dbraw/zinc/72/88/10/344728810.db2.gz HRDBJHASTMPYLI-KDIYEYIXSA-N 0 0 185.223 0.086 10 0 ACAERN COC1CC2(C[NH2+]C[C@H]2C(=O)[O-])C1 234815402 344728852 /nfs/dbraw/zinc/72/88/52/344728852.db2.gz HRDBJHASTMPYLI-CRMOQAEOSA-N 0 0 185.223 0.086 10 0 ACAERN CO[C@H]1CC[C@H](N2CCNC2=O)C1 234814742 344728885 /nfs/dbraw/zinc/72/88/85/344728885.db2.gz GWLATKKROZCSBL-YUMQZZPRSA-N 0 0 184.239 0.579 10 0 ACAERN CO[C@@H]1CCC[C@@]2(COC(N)=N2)C1 234822630 344728891 /nfs/dbraw/zinc/72/88/91/344728891.db2.gz UZJCDMSEGRRCKA-APPZFPTMSA-N 0 0 184.239 0.659 10 0 ACAERN CO[C@@H]1CCCC[C@]12CC(=O)N2 234827122 344728895 /nfs/dbraw/zinc/72/88/95/344728895.db2.gz YCJCHYHFBTZDCR-APPZFPTMSA-N 0 0 169.224 0.834 10 0 ACAERN CO[C@@H]1C[C@@H](NC(N)=S)C1(C)C 234836512 344729214 /nfs/dbraw/zinc/72/92/14/344729214.db2.gz QFQBIEOHOXNIFM-PHDIDXHHSA-N 0 0 188.296 0.633 10 0 ACAERN COc1nc(=NN)[nH]c2sccc12 234927339 344730689 /nfs/dbraw/zinc/73/06/89/344730689.db2.gz JBEZYSGKTXMFPH-UHFFFAOYSA-N 0 0 196.235 0.986 10 0 ACAERN COc1cncc(C(=O)[C@H](C)O)c1 234926067 344730703 /nfs/dbraw/zinc/73/07/03/344730703.db2.gz VKINYFIULXWKQU-LURJTMIESA-N 0 0 181.191 0.654 10 0 ACAERN COc1cc(N[C@@H]2C[C@@H]2C)nc(N)n1 234910622 344730718 /nfs/dbraw/zinc/73/07/18/344730718.db2.gz ZRFYNXJCVZJJPG-NTSWFWBYSA-N 0 0 194.238 0.888 10 0 ACAERN COc1c(C2CC2)nc[nH]c1=O 234915390 344730726 /nfs/dbraw/zinc/73/07/26/344730726.db2.gz BCAFVZMXQPSPBS-UHFFFAOYSA-N 0 0 166.180 0.656 10 0 ACAERN CO[C@@H]1CC[C@@H](n2cc[nH]c2=O)C1 234912915 344730733 /nfs/dbraw/zinc/73/07/33/344730733.db2.gz RYGJZGCOPLJZKZ-HTQZYQBOSA-N 0 0 182.223 0.916 10 0 ACAERN COc1cc(N[C@H]2C[C@@H]2C)nc(N)n1 234941196 344730738 /nfs/dbraw/zinc/73/07/38/344730738.db2.gz ZRFYNXJCVZJJPG-WDSKDSINSA-N 0 0 194.238 0.888 10 0 ACAERN COc1nc(NN)c(F)cc1F 234925364 344730742 /nfs/dbraw/zinc/73/07/42/344730742.db2.gz MURIVEAQIVFWAR-UHFFFAOYSA-N 0 0 175.138 0.654 10 0 ACAERN CO[C@@H]1CC[C@H](N2CCC(=O)C2)C1 234914236 344730751 /nfs/dbraw/zinc/73/07/51/344730751.db2.gz DCHVRDXKAVCBNF-WCBMZHEXSA-N 0 0 183.251 0.829 10 0 ACAERN CO[C@H]1CCN(c2cc(N)ns2)C1 234970282 344731281 /nfs/dbraw/zinc/73/12/81/344731281.db2.gz AZPFSVPXGYQZIG-LURJTMIESA-N 0 0 199.279 0.950 10 0 ACAERN COc1ccc(-n2ccc(N)n2)nc1 234965072 344731321 /nfs/dbraw/zinc/73/13/21/344731321.db2.gz PYGVWRMTHVJFJE-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN COc1cc(NC2CC2)nc(N)n1 234964572 344731333 /nfs/dbraw/zinc/73/13/33/344731333.db2.gz APDIWQRTWKIUMZ-UHFFFAOYSA-N 0 0 180.211 0.642 10 0 ACAERN CSC1(CN2CCNC2=O)CC1 235053368 344731773 /nfs/dbraw/zinc/73/17/73/344731773.db2.gz CUTHGRUKFRZNAI-UHFFFAOYSA-N 0 0 186.280 0.907 10 0 ACAERN C[C@@H](NC=O)C1CCOCC1 235189487 344734968 /nfs/dbraw/zinc/73/49/68/344734968.db2.gz WEEKOOURERVQLC-SSDOTTSWSA-N 0 0 157.213 0.548 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C(F)F 235208822 344735441 /nfs/dbraw/zinc/73/54/41/344735441.db2.gz SCTAQSRUIUOXIH-GSVOUGTGSA-N 0 0 165.139 0.345 10 0 ACAERN C[C@@H](c1nc(N)n[nH]1)n1cccn1 235231670 344736710 /nfs/dbraw/zinc/73/67/10/344736710.db2.gz LMDMQGUWLDHNBJ-YFKPBYRVSA-N 0 0 178.199 0.193 10 0 ACAERN C[C@@H](O)C(=O)C1CCC1 235252285 344737718 /nfs/dbraw/zinc/73/77/18/344737718.db2.gz FSSCOYXPYSHBDD-RXMQYKEDSA-N 0 0 128.171 0.736 10 0 ACAERN COC1CC2(CNC(=O)C2)C1 234814789 344728818 /nfs/dbraw/zinc/72/88/18/344728818.db2.gz URDBPCIZOONVCA-UHFFFAOYSA-N 0 0 155.197 0.302 10 0 ACAERN Cc1ccnc(N)c1[C@H](O)[C@@H](C)O 235242477 344737722 /nfs/dbraw/zinc/73/77/22/344737722.db2.gz ZIMKGBZWIZVVAS-HTRCEHHLSA-N 0 0 182.223 0.386 10 0 ACAERN COC1CC2(COC(=O)N2)C1 234815746 344728835 /nfs/dbraw/zinc/72/88/35/344728835.db2.gz PYWNQGRFZZTQRQ-UHFFFAOYSA-N 0 0 157.169 0.274 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cc[nH]c(=O)c1 235278591 344739993 /nfs/dbraw/zinc/73/99/93/344739993.db2.gz UFJNMDDTLSBBJW-HZGVNTEJSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@@H]1CC[N@H+](CC(=O)[O-])[C@@H](CN)C1 235277123 344739996 /nfs/dbraw/zinc/73/99/96/344739996.db2.gz FDPMLEAFAGFQLS-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@@H]1C[C@]1(O)c1cccc(=O)[nH]1 235279208 344740001 /nfs/dbraw/zinc/74/00/01/344740001.db2.gz YAGAYAVVCCPKJW-HZGVNTEJSA-N 0 0 165.192 0.602 10 0 ACAERN Cc1cc(=O)c([C@@]2(O)C[C@H]2C)c[nH]1 235278223 344740031 /nfs/dbraw/zinc/74/00/31/344740031.db2.gz ZXFAPSGWYFMVBB-LHLIQPBNSA-N 0 0 179.219 0.911 10 0 ACAERN C[C@@H]1NCC(=O)N1C(C)(C)C1CC1 235295446 344741598 /nfs/dbraw/zinc/74/15/98/344741598.db2.gz UAPWCOSMMPYIQK-SSDOTTSWSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1OCC[C@H]1CN1C[C@@H](O)CC1=O 235298753 344741919 /nfs/dbraw/zinc/74/19/19/344741919.db2.gz IHFQGCOESRYSOM-CIUDSAMLSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H]1OCC[C@@H]1CNC#N 235307267 344742641 /nfs/dbraw/zinc/74/26/41/344742641.db2.gz HJJSWVZWOXXBCQ-NKWVEPMBSA-N 0 0 140.186 0.482 10 0 ACAERN C[C@@H]1OCC[C@@H]1CN1CN=NC1=S 235315829 344742647 /nfs/dbraw/zinc/74/26/47/344742647.db2.gz AKNSEJAWINAZTR-NKWVEPMBSA-N 0 0 199.279 0.992 10 0 ACAERN C[C@@H]1C[C@@H](N2CCC(=O)C2)CCO1 235345594 344744944 /nfs/dbraw/zinc/74/49/44/344744944.db2.gz RNADYWZRWRGHOX-BDAKNGLRSA-N 0 0 183.251 0.829 10 0 ACAERN Cc1noc(N[C@H]2CCO[C@H]2C)n1 235351592 344744948 /nfs/dbraw/zinc/74/49/48/344744948.db2.gz BCHYOENEBISJBK-FSPLSTOPSA-N 0 0 183.211 0.967 10 0 ACAERN C[C@@H]1CN(c2nnc(N)o2)C[C@@H](C)O1 235348670 344745006 /nfs/dbraw/zinc/74/50/06/344745006.db2.gz OAFVKZQVCAISOT-PHDIDXHHSA-N 0 0 198.226 0.265 10 0 ACAERN C[C@@H]1OCC[C@H]1CNC(N)=O 235356314 344745522 /nfs/dbraw/zinc/74/55/22/344745522.db2.gz KTECLQNVVRVJLQ-WDSKDSINSA-N 0 0 158.201 0.080 10 0 ACAERN C[C@@H]1SCC[C@@]1(O)c1cnnn1C 235358077 344745548 /nfs/dbraw/zinc/74/55/48/344745548.db2.gz FJDUGAYZXIURSU-XPUUQOCRSA-N 0 0 199.279 0.528 10 0 ACAERN C[C@@H]1OCC[C@H]1CNC(N)=S 235356337 344745549 /nfs/dbraw/zinc/74/55/49/344745549.db2.gz OTJLTSNWMXGUDU-WDSKDSINSA-N 0 0 174.269 0.245 10 0 ACAERN C[C@@H]1SCC[C@]12C(N)=NC(=O)N2C 235362872 344746089 /nfs/dbraw/zinc/74/60/89/344746089.db2.gz YRIUSPCVJPUBJM-YLWLKBPMSA-N 0 0 199.279 0.673 10 0 ACAERN C[C@@H]1N=C(C2CCOCC2)NC1=O 235368321 344746857 /nfs/dbraw/zinc/74/68/57/344746857.db2.gz FPJVAIMCHBRRAQ-LURJTMIESA-N 0 0 182.223 0.330 10 0 ACAERN C[C@@H]1NCN(CC2(C)CCC2)C1=O 235391910 344747416 /nfs/dbraw/zinc/74/74/16/344747416.db2.gz FRHUNPANFARFFT-QMMMGPOBSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@@H]1SCC[C@@]1(C(=O)[O-])[NH+](C)C 235395443 344747921 /nfs/dbraw/zinc/74/79/21/344747921.db2.gz ISMMBLNHJAMOHN-POYBYMJQSA-N 0 0 189.280 0.897 10 0 ACAERN C[C@@]1(O)CCN(c2ncncc2N)C1 235397308 344748080 /nfs/dbraw/zinc/74/80/80/344748080.db2.gz IBMDHKVEWDJYGG-SECBINFHSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@@H](O)C(=O)c1cncnc1 235262684 344738539 /nfs/dbraw/zinc/73/85/39/344738539.db2.gz HTEXGVCUMRKUHN-RXMQYKEDSA-N 0 0 152.153 0.040 10 0 ACAERN Cc1cnnc(N[C@H](C)CO)c1 235460353 344750443 /nfs/dbraw/zinc/75/04/43/344750443.db2.gz OXCREKQOESFBCD-SSDOTTSWSA-N 0 0 167.212 0.578 10 0 ACAERN C[C@@]1(O)CCN(c2cc(N)ns2)C1 235476804 344750980 /nfs/dbraw/zinc/75/09/80/344750980.db2.gz GAJCCONHOVJXQK-MRVPVSSYSA-N 0 0 199.279 0.686 10 0 ACAERN C[C@H](CO)N(C)c1ccc(N)c(N)c1 235475241 344751015 /nfs/dbraw/zinc/75/10/15/344751015.db2.gz SAPHTPAMAXOKTI-SSDOTTSWSA-N 0 0 195.266 0.668 10 0 ACAERN Cc1ccnc(N)c1[C@@H](O)[C@H](C)O 235558068 344754886 /nfs/dbraw/zinc/75/48/86/344754886.db2.gz ZIMKGBZWIZVVAS-XPUUQOCRSA-N 0 0 182.223 0.386 10 0 ACAERN C[C@H]1CCCN2C(=O)NC(=O)[C@H]12 235585877 344757678 /nfs/dbraw/zinc/75/76/78/344757678.db2.gz IEWRVRXMHWYFEK-WDSKDSINSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@H]1CCCN1c1nnc(N)o1 235583900 344757682 /nfs/dbraw/zinc/75/76/82/344757682.db2.gz SECUTUIQMYJULI-YFKPBYRVSA-N 0 0 168.200 0.641 10 0 ACAERN C[C@H]1OCC[C@H]1CNC#N 235595769 344758288 /nfs/dbraw/zinc/75/82/88/344758288.db2.gz HJJSWVZWOXXBCQ-RQJHMYQMSA-N 0 0 140.186 0.482 10 0 ACAERN C[C@H]1OCC[C@]1(C)NC#N 235602548 344758719 /nfs/dbraw/zinc/75/87/19/344758719.db2.gz NOLANGCPNZEZFE-RQJHMYQMSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1SCC[C@@]12CC(=O)NC2=O 235642801 344761072 /nfs/dbraw/zinc/76/10/72/344761072.db2.gz KZZVOYCFPAHAKI-SVGQVSJJSA-N 0 0 185.248 0.545 10 0 ACAERN C[C@H]1SCC[C@]12C(N)=NC(=O)N2C 235643807 344761234 /nfs/dbraw/zinc/76/12/34/344761234.db2.gz YRIUSPCVJPUBJM-SVGQVSJJSA-N 0 0 199.279 0.673 10 0 ACAERN C[C@H]1SCC[C@H]1[NH2+]CC(=O)[O-] 235650015 344761593 /nfs/dbraw/zinc/76/15/93/344761593.db2.gz UXMPIYWJXANBOH-PHDIDXHHSA-N 0 0 175.253 0.555 10 0 ACAERN C[C@H]1SCC[C@H]1NO 235652403 344761594 /nfs/dbraw/zinc/76/15/94/344761594.db2.gz GGKXWISKFGMGSE-RFZPGFLSSA-N 0 0 133.216 0.859 10 0 ACAERN C[C@H]1C[C@@H](C)CN1c1nnc(N)o1 235419872 344748948 /nfs/dbraw/zinc/74/89/48/344748948.db2.gz WVHBJBUANXGAQS-RITPCOANSA-N 0 0 182.227 0.887 10 0 ACAERN C[C@@H]1C[C@H](N2CCC(=O)C2)CCO1 235420941 344749002 /nfs/dbraw/zinc/74/90/02/344749002.db2.gz RNADYWZRWRGHOX-RKDXNWHRSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1SCC[C@]12NC(=O)N=C2N 235412090 344749082 /nfs/dbraw/zinc/74/90/82/344749082.db2.gz ZDKFYDIIPVXOGS-FFWSUHOLSA-N 0 0 185.252 0.331 10 0 ACAERN C[C@H]1SCC[C@@]1(C(=O)[O-])[NH+](C)C 235671198 344762156 /nfs/dbraw/zinc/76/21/56/344762156.db2.gz ISMMBLNHJAMOHN-HTRCEHHLSA-N 0 0 189.280 0.897 10 0 ACAERN C[C@]1(NC(N)=S)CCCOC1 235703775 344764181 /nfs/dbraw/zinc/76/41/81/344764181.db2.gz MWCYWVXGHZJUGH-ZETCQYMHSA-N 0 0 174.269 0.389 10 0 ACAERN C[C@]1(N2CCNC2=O)CCCOC1 235751514 344765609 /nfs/dbraw/zinc/76/56/09/344765609.db2.gz OMRZKXXMEVVGLF-VIFPVBQESA-N 0 0 184.239 0.581 10 0 ACAERN Cc1c(-c2cccc(=O)[nH]2)noc1N 235760467 344765625 /nfs/dbraw/zinc/76/56/25/344765625.db2.gz GVVYIGBVEHGNPE-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN C[C@]1(N2CCC(=O)C2)CCCOC1 235750908 344765671 /nfs/dbraw/zinc/76/56/71/344765671.db2.gz HCZPPIHDVZMEGR-JTQLQIEISA-N 0 0 183.251 0.830 10 0 ACAERN Cc1c(-c2cn(C)cn2)noc1N 235760741 344765689 /nfs/dbraw/zinc/76/56/89/344765689.db2.gz JCIXFYQEPCODOF-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN C[C@]1(N2CCC(=O)C2=O)CCCOC1 235750946 344765694 /nfs/dbraw/zinc/76/56/94/344765694.db2.gz NJKCJUDWFQPYAQ-JTQLQIEISA-N 0 0 197.234 0.357 10 0 ACAERN Cc1c(-c2cc[nH]c(=O)c2)noc1N 235760098 344765701 /nfs/dbraw/zinc/76/57/01/344765701.db2.gz BYBSXFHMRIYPGR-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN Cc1c(N)nsc1NCCO 235751890 344765704 /nfs/dbraw/zinc/76/57/04/344765704.db2.gz YUFWAXLYGSEXQE-UHFFFAOYSA-N 0 0 173.241 0.438 10 0 ACAERN C[C@@H]1C(=O)N(c2ncc[nH]2)C(=O)[C@@H]1C 235754263 344765726 /nfs/dbraw/zinc/76/57/26/344765726.db2.gz VJISQEMHADEJQW-OLQVQODUSA-N 0 0 193.206 0.555 10 0 ACAERN Cc1c(N)nsc1NCCCO 235751259 344765731 /nfs/dbraw/zinc/76/57/31/344765731.db2.gz JCFQYZSOYGKTRA-UHFFFAOYSA-N 0 0 187.268 0.828 10 0 ACAERN Cc1cc(CC(=O)C(C)(C)O)n(C)n1 235762592 344765732 /nfs/dbraw/zinc/76/57/32/344765732.db2.gz FGUFTQXNESRQQD-UHFFFAOYSA-N 0 0 196.250 0.611 10 0 ACAERN Cc1ccc(F)cc1[C@@H](N)C(N)=O 235771310 344765959 /nfs/dbraw/zinc/76/59/59/344765959.db2.gz RSGDYOXADMEPGD-MRVPVSSYSA-N 0 0 182.198 0.619 10 0 ACAERN C[C@]1(Nc2nnc(CN)o2)CCOC1 235766127 344765984 /nfs/dbraw/zinc/76/59/84/344765984.db2.gz CBVWSXFHERMOMB-QMMMGPOBSA-N 0 0 198.226 0.119 10 0 ACAERN C[C@]1(O)CCN(c2cc(N)ns2)C1 235773176 344765996 /nfs/dbraw/zinc/76/59/96/344765996.db2.gz GAJCCONHOVJXQK-QMMMGPOBSA-N 0 0 199.279 0.686 10 0 ACAERN C[C@]1(C(=O)[O-])CC[N@@H+](C2CC2)C1 235773758 344766044 /nfs/dbraw/zinc/76/60/44/344766044.db2.gz MZYODJOIVLIRAF-VIFPVBQESA-N 0 0 169.224 0.945 10 0 ACAERN Cc1c(-c2ccc(=O)[nH]c2)n[nH]c1N 235764446 344766060 /nfs/dbraw/zinc/76/60/60/344766060.db2.gz SLGISBFMZOXTNX-UHFFFAOYSA-N 0 0 190.206 0.656 10 0 ACAERN C[C@]1(O)CCN(c2ccc(N)nn2)C1 235777091 344766068 /nfs/dbraw/zinc/76/60/68/344766068.db2.gz FQFIDIHZDBNUNE-VIFPVBQESA-N 0 0 194.238 0.020 10 0 ACAERN C[C@]1(Nc2nnc(N)o2)CCOC1 235766209 344766071 /nfs/dbraw/zinc/76/60/71/344766071.db2.gz NYXSUZIQOZURIL-ZETCQYMHSA-N 0 0 184.199 0.243 10 0 ACAERN Cc1ccc(F)c([C@H](O)C(N)=O)c1 235767646 344766091 /nfs/dbraw/zinc/76/60/91/344766091.db2.gz VIFSSLVPIVMRHJ-QMMMGPOBSA-N 0 0 183.182 0.653 10 0 ACAERN Cc1c[nH]nc1NC(=O)C(F)F 235792918 344766836 /nfs/dbraw/zinc/76/68/36/344766836.db2.gz OPGAWLSQJOPADU-UHFFFAOYSA-N 0 0 175.138 0.922 10 0 ACAERN Cc1nccnc1[C@@](C)([NH3+])CC(=O)[O-] 235822515 344768225 /nfs/dbraw/zinc/76/82/25/344768225.db2.gz PLJFRIGNHDSCSE-VIFPVBQESA-N 0 0 195.222 0.434 10 0 ACAERN Cc1nccnc1-c1nn(C)cc1N 235836720 344768566 /nfs/dbraw/zinc/76/85/66/344768566.db2.gz RIUPNHZLUUGCNK-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1nccnc1-c1c[nH]c(C=O)n1 235832906 344768586 /nfs/dbraw/zinc/76/85/86/344768586.db2.gz DQYDMNOIKBBMKI-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN Cc1cc2c(N)nc(=NN)[nH]c2s1 235860599 344769330 /nfs/dbraw/zinc/76/93/30/344769330.db2.gz YSSJJINGTZCQHM-UHFFFAOYSA-N 0 0 195.251 0.868 10 0 ACAERN Cc1cc(=O)c(-c2nc(N)n[nH]2)c[nH]1 235901351 344769691 /nfs/dbraw/zinc/76/96/91/344769691.db2.gz CJZBZURYVXGVIJ-UHFFFAOYSA-N 0 0 191.194 0.051 10 0 ACAERN Cc1cnnc(N[C@H]2CCOC2)c1 235924761 344769702 /nfs/dbraw/zinc/76/97/02/344769702.db2.gz VQWRBEHXBFPQOI-QMMMGPOBSA-N 0 0 179.223 0.986 10 0 ACAERN Cc1nc(-c2cccc(=O)[nH]2)n[nH]1 235931983 344770028 /nfs/dbraw/zinc/77/00/28/344770028.db2.gz ZALUGWJNOKACBG-UHFFFAOYSA-N 0 0 176.179 0.468 10 0 ACAERN Cc1nc(-c2cc[nH]c(=O)c2)n[nH]1 235931786 344770029 /nfs/dbraw/zinc/77/00/29/344770029.db2.gz ZSDLHKQFNBEVFK-UHFFFAOYSA-N 0 0 176.179 0.468 10 0 ACAERN Cc1nc(OC2COC2)cc(=O)[nH]1 235934494 344770049 /nfs/dbraw/zinc/77/00/49/344770049.db2.gz WTVMMEJGVBJQQN-UHFFFAOYSA-N 0 0 182.179 0.268 10 0 ACAERN Cc1nc(-c2ccc(=O)[nH]c2)n[nH]1 235931798 344770057 /nfs/dbraw/zinc/77/00/57/344770057.db2.gz SZZKZRHQHCWLEK-UHFFFAOYSA-N 0 0 176.179 0.468 10 0 ACAERN Cc1nc(-c2ccn(C)c(=O)c2)n[nH]1 235932236 344770096 /nfs/dbraw/zinc/77/00/96/344770096.db2.gz VALRJWVIGOJWAH-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN Cc1cnnc(-n2cc(N)cn2)c1 235928363 344770097 /nfs/dbraw/zinc/77/00/97/344770097.db2.gz HJEKFXNROGLFCO-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nc(-c2c[nH]ccc2=O)n[nH]1 235931644 344770106 /nfs/dbraw/zinc/77/01/06/344770106.db2.gz HQJXGJTZHXOUMV-UHFFFAOYSA-N 0 0 176.179 0.468 10 0 ACAERN Cc1ncc(C(=O)NC2COC2)s1 235939578 344770113 /nfs/dbraw/zinc/77/01/13/344770113.db2.gz GRGXWXTYNOCBAT-UHFFFAOYSA-N 0 0 198.247 0.580 10 0 ACAERN Cc1cnnc(N2CC(C)(O)C2)c1 235972256 344771126 /nfs/dbraw/zinc/77/11/26/344771126.db2.gz PYDNVYFLLIXTQV-UHFFFAOYSA-N 0 0 179.223 0.356 10 0 ACAERN Cc1noc(N[C@@]2(C)CCOC2)n1 235967915 344771187 /nfs/dbraw/zinc/77/11/87/344771187.db2.gz ZFBXDXLMWGJJEF-QMMMGPOBSA-N 0 0 183.211 0.969 10 0 ACAERN N#CNC(=O)c1cnccc1Cl 236044126 344771717 /nfs/dbraw/zinc/77/17/17/344771717.db2.gz YYMBXDHOPNPRBY-UHFFFAOYSA-N 0 0 181.582 0.946 10 0 ACAERN N#CNC(=O)c1ccc(Cl)nn1 236043152 344771774 /nfs/dbraw/zinc/77/17/74/344771774.db2.gz GLSBJMDYBOZUMG-UHFFFAOYSA-N 0 0 182.570 0.341 10 0 ACAERN N#CNC(=O)c1cc(Cl)ccn1 236042927 344771823 /nfs/dbraw/zinc/77/18/23/344771823.db2.gz DJFBOPVHBIGGCQ-UHFFFAOYSA-N 0 0 181.582 0.946 10 0 ACAERN O=CNc1nccc(Cl)n1 236043287 344771835 /nfs/dbraw/zinc/77/18/35/344771835.db2.gz RZAOUPZWYNPXNR-UHFFFAOYSA-N 0 0 157.560 0.698 10 0 ACAERN Cc1nccnc1-c1n[nH]cc1N 235836246 344768563 /nfs/dbraw/zinc/76/85/63/344768563.db2.gz DYBBAALJDGZWKW-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cn1nncc1-c1ccoc1C=O 236084512 344772958 /nfs/dbraw/zinc/77/29/58/344772958.db2.gz NVKBDZOMVLAOTL-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN Cn1nccc1[C@@H](O)CC1OCCO1 236082519 344773016 /nfs/dbraw/zinc/77/30/16/344773016.db2.gz FLIDKNDIFJBQLL-QMMMGPOBSA-N 0 0 198.222 0.217 10 0 ACAERN Cn1nccc1[C@H](N)C(F)F 236086465 344773032 /nfs/dbraw/zinc/77/30/32/344773032.db2.gz LDYRBVUTRGNBDX-YFKPBYRVSA-N 0 0 161.155 0.685 10 0 ACAERN Cn1nnc(CNC2CC=CC2)n1 236095276 344773715 /nfs/dbraw/zinc/77/37/15/344773715.db2.gz OKRCWMINLBLOHA-UHFFFAOYSA-N 0 0 179.227 0.018 10 0 ACAERN Cn1cnc([C@@H](O)[C@@H]2CCOC2)c1 236099349 344773803 /nfs/dbraw/zinc/77/38/03/344773803.db2.gz LQHPPPOYSNNHOV-APPZFPTMSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1cnc([C@H](NN)C2CCC2)c1 236102888 344773938 /nfs/dbraw/zinc/77/39/38/344773938.db2.gz CTSCVEHHKADCIM-SECBINFHSA-N 0 0 180.255 0.725 10 0 ACAERN Cn1cnc([C@H](O)[C@H]2CCOC2)c1 236104498 344773969 /nfs/dbraw/zinc/77/39/69/344773969.db2.gz LQHPPPOYSNNHOV-IONNQARKSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1cc(-c2cccc(=O)[nH]2)cn1 236101528 344774001 /nfs/dbraw/zinc/77/40/01/344774001.db2.gz AQMJVLZCZIMVRS-UHFFFAOYSA-N 0 0 175.191 0.775 10 0 ACAERN Cn1cnc([C@H](O)[C@@H]2CCOC2)c1 236104454 344774059 /nfs/dbraw/zinc/77/40/59/344774059.db2.gz LQHPPPOYSNNHOV-VXNVDRBHSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1cc(N)c(Sc2ncc[nH]2)n1 236102045 344774114 /nfs/dbraw/zinc/77/41/14/344774114.db2.gz CPNBNVLNKRFBIA-UHFFFAOYSA-N 0 0 195.251 0.877 10 0 ACAERN Cn1cncc1-c1nc(O)c[nH]1 236099796 344774176 /nfs/dbraw/zinc/77/41/76/344774176.db2.gz FKRQYKOZWMQEEX-UHFFFAOYSA-N 0 0 164.168 0.516 10 0 ACAERN Cn1cncc1-c1nn(C)c(=S)[nH]1 236099835 344774179 /nfs/dbraw/zinc/77/41/79/344774179.db2.gz YDCGKPMZBBEVCV-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN CN1C(=S)N=NC1c1cn(C)cn1 236106420 344774327 /nfs/dbraw/zinc/77/43/27/344774327.db2.gz ZQCLFODIMMJZAR-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN Cn1nnc(COc2cccnc2)n1 236109231 344774364 /nfs/dbraw/zinc/77/43/64/344774364.db2.gz HYVKRYNHIROYII-UHFFFAOYSA-N 0 0 191.194 0.184 10 0 ACAERN Cn1cc(NC2CC2)ccc1=O 236105968 344774475 /nfs/dbraw/zinc/77/44/75/344774475.db2.gz CJUITJKAROHTCU-UHFFFAOYSA-N 0 0 164.208 0.960 10 0 ACAERN Cn1nnc(C[C@@H]2CCCC2=O)n1 236127988 344774721 /nfs/dbraw/zinc/77/47/21/344774721.db2.gz BYWQKJDOTRAHEC-LURJTMIESA-N 0 0 180.211 0.122 10 0 ACAERN FC(F)[C@@H]1CCNc2nnnn21 236125765 344774725 /nfs/dbraw/zinc/77/47/25/344774725.db2.gz LLOABPNGHKVROC-VKHMYHEASA-N 0 0 175.142 0.295 10 0 ACAERN Cn1nnc(C[C@@H]2CCC[C@H](O)C2)n1 236129071 344775043 /nfs/dbraw/zinc/77/50/43/344775043.db2.gz XAZOMLDWIKAMOX-SFYZADRCSA-N 0 0 196.254 0.304 10 0 ACAERN Cn1nnc(C[C@H]2CCCC2=O)n1 236145794 344775252 /nfs/dbraw/zinc/77/52/52/344775252.db2.gz BYWQKJDOTRAHEC-ZCFIWIBFSA-N 0 0 180.211 0.122 10 0 ACAERN O=C(N[C@H]1CCCOC1)C(F)F 236139774 344775255 /nfs/dbraw/zinc/77/52/55/344775255.db2.gz DAUYHNRURJBDIU-YFKPBYRVSA-N 0 0 179.166 0.547 10 0 ACAERN Cn1cnc(CNc2ccncn2)n1 236146251 344775310 /nfs/dbraw/zinc/77/53/10/344775310.db2.gz KZEAJKNSQWARJW-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN O=C(N[C@@H]1CCCOC1)C(F)F 236137920 344775317 /nfs/dbraw/zinc/77/53/17/344775317.db2.gz DAUYHNRURJBDIU-RXMQYKEDSA-N 0 0 179.166 0.547 10 0 ACAERN Cn1nnc(C[C@H]2CCC[C@@H](O)C2)n1 236147364 344775329 /nfs/dbraw/zinc/77/53/29/344775329.db2.gz XAZOMLDWIKAMOX-JGVFFNPUSA-N 0 0 196.254 0.304 10 0 ACAERN Cn1nnc(C[C@H]2CCC(=O)C2)n1 236145746 344775330 /nfs/dbraw/zinc/77/53/30/344775330.db2.gz LIDRHJWNEVEJEF-LURJTMIESA-N 0 0 180.211 0.122 10 0 ACAERN NC(=S)CN1CCCC1=S 17885 190610321 /nfs/dbraw/zinc/61/03/21/190610321.db2.gz FVNHMHXOHPFMNY-UHFFFAOYSA-N 0 0 174.294 0.696 10 0 ACAERN Oc1cccc2c1C[C@H](O)[C@@H](O)C2 32201460 190610509 /nfs/dbraw/zinc/61/05/09/190610509.db2.gz AUKZSCHMOAPNEN-UWVGGRQHSA-N 0 0 180.203 0.213 10 0 ACAERN Cc1ccnc(C(=O)NC(C)C)n1 56906831 190610890 /nfs/dbraw/zinc/61/08/90/190610890.db2.gz BMFYQGKBSINRHE-UHFFFAOYSA-N 0 0 179.223 0.923 10 0 ACAERN Oc1ccc2ccsc2c1 100719397 190612127 /nfs/dbraw/zinc/61/21/27/190612127.db2.gz JQGVUNFXCSZZHH-UHFFFAOYSA-N 0 0 150.202 0.282 10 0 ACAERN COC(=O)[C@H]1CCCNC(=O)C1 146148050 190613570 /nfs/dbraw/zinc/61/35/70/190613570.db2.gz WTUTXBNXNASTOL-LURJTMIESA-N 0 0 171.196 0.076 10 0 ACAERN N#CNCC[C@@H]1CCOC1 236156435 344775893 /nfs/dbraw/zinc/77/58/93/344775893.db2.gz DVPMPARNEOSOBC-SSDOTTSWSA-N 0 0 140.186 0.484 10 0 ACAERN N#CNC(=O)c1ccnc(F)c1 236176808 344776698 /nfs/dbraw/zinc/77/66/98/344776698.db2.gz BHMXYWXKQFREQE-UHFFFAOYSA-N 0 0 165.127 0.432 10 0 ACAERN NNCC1Cc2ccccc2C1 236192180 344776987 /nfs/dbraw/zinc/77/69/87/344776987.db2.gz HQVAJJCZQAUHHZ-UHFFFAOYSA-N 0 0 162.236 0.865 10 0 ACAERN NC(=O)CNc1nccc2occc12 236199624 344777359 /nfs/dbraw/zinc/77/73/59/344777359.db2.gz YNWKSZINQSCYAJ-UHFFFAOYSA-N 0 0 191.190 0.725 10 0 ACAERN O=c1ccc(-c2nc(Cl)no2)n[nH]1 236080628 344772558 /nfs/dbraw/zinc/77/25/58/344772558.db2.gz SCSIHIOOZYEARY-UHFFFAOYSA-N 0 0 198.569 0.473 10 0 ACAERN NC(=S)[C@H](CO)C(F)(F)F 236219401 344777779 /nfs/dbraw/zinc/77/77/79/344777779.db2.gz WRNRBMNHGVJHRV-REOHCLBHSA-N 0 0 173.159 0.443 10 0 ACAERN NC(=S)NCC[C@H]1CCOC1 236231718 344778150 /nfs/dbraw/zinc/77/81/50/344778150.db2.gz XXBOVCPHRXFKSW-LURJTMIESA-N 0 0 174.269 0.246 10 0 ACAERN NN[C@H](C1=CCCCC1)c1nc[nH]n1 236226072 344778386 /nfs/dbraw/zinc/77/83/86/344778386.db2.gz PPMSRVQZVBQTSR-MRVPVSSYSA-N 0 0 193.254 0.810 10 0 ACAERN Nc1cc(N2CCC(O)CC2)sn1 236344512 344782350 /nfs/dbraw/zinc/78/23/50/344782350.db2.gz UJZHWVPKRQRSNS-UHFFFAOYSA-N 0 0 199.279 0.686 10 0 ACAERN Nc1nc(NCCO)c(F)cc1F 236347968 344782401 /nfs/dbraw/zinc/78/24/01/344782401.db2.gz XEWRYUWHXYVVPE-UHFFFAOYSA-N 0 0 189.165 0.346 10 0 ACAERN Nc1ncnc(-n2cncn2)c1Cl 236368755 344783236 /nfs/dbraw/zinc/78/32/36/344783236.db2.gz UOLCFXCRWJCWBO-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN O=C(N[C@@H]1CCC[C@@H](O)C1)C(F)F 236526149 344787874 /nfs/dbraw/zinc/78/78/74/344787874.db2.gz VOPLBFBPYOEDSZ-PHDIDXHHSA-N 0 0 193.193 0.671 10 0 ACAERN O=C(N[C@H]1CCC[C@H](O)C1)C(F)F 236564033 344789171 /nfs/dbraw/zinc/78/91/71/344789171.db2.gz VOPLBFBPYOEDSZ-WDSKDSINSA-N 0 0 193.193 0.671 10 0 ACAERN O[C@H]1CCOC[C@@H]1Cc1ncccn1 236558338 344789173 /nfs/dbraw/zinc/78/91/73/344789173.db2.gz CNGHMTFALBXHAI-IUCAKERBSA-N 0 0 194.234 0.417 10 0 ACAERN N#CNC(=O)c1cc(O)ccc1[O-] 236586747 344789743 /nfs/dbraw/zinc/78/97/43/344789743.db2.gz ZGXFMSUDJDTSDZ-UHFFFAOYSA-N 0 0 178.147 0.309 10 0 ACAERN O=c1cccc(C2N=NC(=S)O2)[nH]1 236611201 344790622 /nfs/dbraw/zinc/79/06/22/344790622.db2.gz BRAKRGWYQQLSKC-UHFFFAOYSA-N 0 0 195.203 0.714 10 0 ACAERN S=c1ccnc(-c2cn[nH]n2)[nH]1 236709896 344791119 /nfs/dbraw/zinc/79/11/19/344791119.db2.gz CHUJOFYOGJYHNG-UHFFFAOYSA-N 0 0 179.208 0.550 10 0 ACAERN CC(C)c1nccc([C@H](O)C[NH3+])n1 238185055 344795270 /nfs/dbraw/zinc/79/52/70/344795270.db2.gz YDFPMZSPLDWQDW-MRVPVSSYSA-N 0 0 181.239 0.592 10 0 ACAERN CC(C)(C)OC(=O)N[C@H]1CNOC1 238184778 344795312 /nfs/dbraw/zinc/79/53/12/344795312.db2.gz XSODFLJILIEMHS-LURJTMIESA-N 0 0 188.227 0.415 10 0 ACAERN CC(=O)N(C)Cc1ccc[nH]1 238298732 344799536 /nfs/dbraw/zinc/79/95/36/344799536.db2.gz LVZAJVIPHYEDLV-UHFFFAOYSA-N 0 0 152.197 0.993 10 0 ACAERN CCON1CCC(=O)[C@@H](C)C1 238298141 344799537 /nfs/dbraw/zinc/79/95/37/344799537.db2.gz SSBAILYTGFPPDX-ZETCQYMHSA-N 0 0 157.213 0.849 10 0 ACAERN CN(O)C(=O)NC(C)(C)C 238295030 344799539 /nfs/dbraw/zinc/79/95/39/344799539.db2.gz XOXQTNDWAUCRQV-UHFFFAOYSA-N 0 0 146.190 0.816 10 0 ACAERN CCOC(=O)C(F)=C1COC1 238299122 344799557 /nfs/dbraw/zinc/79/95/57/344799557.db2.gz ZLENGPIYFNYJAJ-UHFFFAOYSA-N 0 0 160.144 0.803 10 0 ACAERN CCON1CCC(=O)[C@H](C)C1 238298165 344799561 /nfs/dbraw/zinc/79/95/61/344799561.db2.gz SSBAILYTGFPPDX-SSDOTTSWSA-N 0 0 157.213 0.849 10 0 ACAERN CNC(=O)c1nc(N)sc1C 238346251 344802314 /nfs/dbraw/zinc/80/23/14/344802314.db2.gz HQQNMGNYIZEIQW-UHFFFAOYSA-N 0 0 171.225 0.393 10 0 ACAERN COc1ccc2c(c1)C[C@@H](O)O2 238355051 344802712 /nfs/dbraw/zinc/80/27/12/344802712.db2.gz PQUDFURLBPIOHM-VIFPVBQESA-N 0 0 166.176 0.949 10 0 ACAERN CON1CCC(=O)[C@H](C)C1 238352308 344802745 /nfs/dbraw/zinc/80/27/45/344802745.db2.gz CELNWRNSIVKAPF-ZCFIWIBFSA-N 0 0 143.186 0.459 10 0 ACAERN COc1ccc2c(c1)C[C@H](O)O2 238354866 344802760 /nfs/dbraw/zinc/80/27/60/344802760.db2.gz PQUDFURLBPIOHM-SECBINFHSA-N 0 0 166.176 0.949 10 0 ACAERN CNC(=S)NC1CSC1 238362046 344803225 /nfs/dbraw/zinc/80/32/25/344803225.db2.gz ABQBDGUKZHYAFW-UHFFFAOYSA-N 0 0 162.283 0.196 10 0 ACAERN CCOC(=O)c1cc(C(N)=O)[nH]c1C 238253839 344797210 /nfs/dbraw/zinc/79/72/10/344797210.db2.gz CXHJWONQUWJZEX-UHFFFAOYSA-N 0 0 196.206 0.599 10 0 ACAERN CC1CC(C)(C)NC(=O)N=N1 238260440 344797739 /nfs/dbraw/zinc/79/77/39/344797739.db2.gz PJKWRQJCMAVGNN-UHFFFAOYSA-N 0 0 155.201 0.844 10 0 ACAERN CCNC(=O)c1nc(N)sc1C 238260083 344797741 /nfs/dbraw/zinc/79/77/41/344797741.db2.gz AKYJHYHQJCRYOZ-UHFFFAOYSA-N 0 0 185.252 0.783 10 0 ACAERN CC[C@H]1ON=C(Cl)[C@@H]1CO 238276662 344798631 /nfs/dbraw/zinc/79/86/31/344798631.db2.gz BVMOIPBVMBLXIV-RFZPGFLSSA-N 0 0 163.604 0.956 10 0 ACAERN CC[C@@H](C)N1C(=O)N[C@H](C)C1=O 238283957 344799122 /nfs/dbraw/zinc/79/91/22/344799122.db2.gz MSICKMPGYGLHAC-PHDIDXHHSA-N 0 0 170.212 0.725 10 0 ACAERN COc1cc(N)cc2[nH]nnc12 238378036 344803838 /nfs/dbraw/zinc/80/38/38/344803838.db2.gz LXEBFHHBLFVPHT-UHFFFAOYSA-N 0 0 164.168 0.549 10 0 ACAERN COc1cncc([C@H]2CNC(=O)C2)c1 238376047 344803848 /nfs/dbraw/zinc/80/38/48/344803848.db2.gz XIQASAXOWZWJCD-MRVPVSSYSA-N 0 0 192.218 0.694 10 0 ACAERN COc1ccnc(F)c1O 238384835 344804224 /nfs/dbraw/zinc/80/42/24/344804224.db2.gz MAEQSZWLJMOPIE-UHFFFAOYSA-N 0 0 143.117 0.935 10 0 ACAERN C[C@@H](CO)[C@H]1CCCC1=O 238380962 344804236 /nfs/dbraw/zinc/80/42/36/344804236.db2.gz QDROFPMUDAWVOD-NKWVEPMBSA-N 0 0 142.198 0.984 10 0 ACAERN COc1cc(C)[nH]c2n[nH]c(=O)c1-2 238384700 344804244 /nfs/dbraw/zinc/80/42/44/344804244.db2.gz NDTKTAWCYFHYFM-UHFFFAOYSA-N 0 0 179.179 0.568 10 0 ACAERN COc1ccc(CO)c(F)n1 238394516 344805149 /nfs/dbraw/zinc/80/51/49/344805149.db2.gz QMPKAKPZPAVMJF-UHFFFAOYSA-N 0 0 157.144 0.722 10 0 ACAERN COC(=O)[C@@H](OC)[C@H](O)C(C)C 238391762 344805150 /nfs/dbraw/zinc/80/51/50/344805150.db2.gz UMPSAAJQTPXRIL-RQJHMYQMSA-N 0 0 176.212 0.191 10 0 ACAERN C[C@@]12CCC(=O)N1CCC(=O)C2 238421845 344806117 /nfs/dbraw/zinc/80/61/17/344806117.db2.gz NQNZZUGGZHDARZ-VIFPVBQESA-N 0 0 167.208 0.730 10 0 ACAERN C[C@H](O)CC[C@H]1CC[C@@H](CO)O1 238435521 344806832 /nfs/dbraw/zinc/80/68/32/344806832.db2.gz CEXRRWLXQRCHAW-CIUDSAMLSA-N 0 0 174.240 0.687 10 0 ACAERN Cc1cc(N)cnc1CO 238454265 344807588 /nfs/dbraw/zinc/80/75/88/344807588.db2.gz NZSRKUUZMXVUBH-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN C[C@@]1(CO)CC(c2ccccn2)=NO1 238488966 344808859 /nfs/dbraw/zinc/80/88/59/344808859.db2.gz XNSXRUKLJYVQHB-JTQLQIEISA-N 0 0 192.218 0.957 10 0 ACAERN C[Si](C)(C)C1=CC1(CO)CO 238520714 344810584 /nfs/dbraw/zinc/81/05/84/344810584.db2.gz WLTQVKOURNRLMB-UHFFFAOYSA-N 0 0 172.300 0.775 10 0 ACAERN C=Cn1cc(CO)c(C)n1 238517104 344810622 /nfs/dbraw/zinc/81/06/22/344810622.db2.gz LHKZZWWWVDQPDL-UHFFFAOYSA-N 0 0 138.170 0.784 10 0 ACAERN Cc1cc2c([nH]1)C(=O)NCCC2=O 238540130 344812135 /nfs/dbraw/zinc/81/21/35/344812135.db2.gz ZENXZXWPKYPGLT-UHFFFAOYSA-N 0 0 178.191 0.639 10 0 ACAERN NC(=S)NC1CCC(O)CC1 238572740 344813810 /nfs/dbraw/zinc/81/38/10/344813810.db2.gz OCUWTQGKDRFDPO-UHFFFAOYSA-N 0 0 174.269 0.123 10 0 ACAERN Nc1cnn([C@@H]2CCCO2)c1 238583650 344814349 /nfs/dbraw/zinc/81/43/49/344814349.db2.gz JBXIYTMHMNMRFH-ZETCQYMHSA-N 0 0 153.185 0.774 10 0 ACAERN NC(=O)NC(=O)c1cccc(Cl)n1 238583495 344814355 /nfs/dbraw/zinc/81/43/55/344814355.db2.gz JDXCRJIRMWDRLG-UHFFFAOYSA-N 0 0 199.597 0.544 10 0 ACAERN Nc1cnn([C@H]2CCCO2)c1 238583742 344814370 /nfs/dbraw/zinc/81/43/70/344814370.db2.gz JBXIYTMHMNMRFH-SSDOTTSWSA-N 0 0 153.185 0.774 10 0 ACAERN Nc1cncc(OC(F)F)n1 238607082 344815302 /nfs/dbraw/zinc/81/53/02/344815302.db2.gz YWCQLARCKIXILQ-UHFFFAOYSA-N 0 0 161.111 0.660 10 0 ACAERN C=Cc1cncc(C(N)=O)c1 238641152 344816680 /nfs/dbraw/zinc/81/66/80/344816680.db2.gz RRVLPADUXOWBMD-UHFFFAOYSA-N 0 0 148.165 0.824 10 0 ACAERN Nc1ccc(Cn2cccn2)nc1 238643699 344816696 /nfs/dbraw/zinc/81/66/96/344816696.db2.gz OSZPEVCQOQEJRE-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN Nc1ccc(Cn2ccnn2)nc1 238643780 344816713 /nfs/dbraw/zinc/81/67/13/344816713.db2.gz XAQZNOCUXSGRRY-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN O=C1NC2(CCCC2)N2CCC[C@H]12 238655249 344817056 /nfs/dbraw/zinc/81/70/56/344817056.db2.gz LKSRTJMLYQLKBA-MRVPVSSYSA-N 0 0 180.251 0.851 10 0 ACAERN O=C1[N-]OC[C@H]1[NH2+]Cc1ccccc1 238649705 344817057 /nfs/dbraw/zinc/81/70/57/344817057.db2.gz BZFNXLUFCYWVHM-SECBINFHSA-N 0 0 192.218 0.206 10 0 ACAERN Nc1ccc(Cn2cncn2)nc1 238643894 344817059 /nfs/dbraw/zinc/81/70/59/344817059.db2.gz BDAMXSKSVHMYJJ-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN C=C(NN)c1ccccc1O 238653090 344817063 /nfs/dbraw/zinc/81/70/63/344817063.db2.gz RJMKMIHQQDUNBV-UHFFFAOYSA-N 0 0 150.181 0.826 10 0 ACAERN O=C1NCCc2c1[nH]c1cnccc21 238647218 344817075 /nfs/dbraw/zinc/81/70/75/344817075.db2.gz PPNKBLKCTDDFBG-UHFFFAOYSA-N 0 0 187.202 0.849 10 0 ACAERN O=C1[N-]OC[C@@H]1[NH2+]Cc1ccccc1 238649639 344817084 /nfs/dbraw/zinc/81/70/84/344817084.db2.gz BZFNXLUFCYWVHM-VIFPVBQESA-N 0 0 192.218 0.206 10 0 ACAERN O=c1ccc(Cl)c(CO)[nH]1 238653938 344817099 /nfs/dbraw/zinc/81/70/99/344817099.db2.gz WFANWNDQVWMXDI-UHFFFAOYSA-N 0 0 159.572 0.933 10 0 ACAERN O=C1CCC(=O)NCCCCCCN1 238650579 344817110 /nfs/dbraw/zinc/81/71/10/344817110.db2.gz UWLCGDHDEJJKPP-UHFFFAOYSA-N 0 0 198.266 0.573 10 0 ACAERN O=c1ccc(F)c(CO)[nH]1 238653970 344817114 /nfs/dbraw/zinc/81/71/14/344817114.db2.gz SDBHBOOWMNOYOJ-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN O=C1NC2(CCCC2)N2CCC[C@@H]12 238655276 344817118 /nfs/dbraw/zinc/81/71/18/344817118.db2.gz LKSRTJMLYQLKBA-QMMMGPOBSA-N 0 0 180.251 0.851 10 0 ACAERN O=C1OC[C@@H](O)c2ccccc21 238674424 344818076 /nfs/dbraw/zinc/81/80/76/344818076.db2.gz KZLTVNJWBFVZTE-MRVPVSSYSA-N 0 0 164.160 0.890 10 0 ACAERN O=C1[N-][C@@H](c2ccncc2)C1(F)F 238674905 344818088 /nfs/dbraw/zinc/81/80/88/344818088.db2.gz FHCXSEWYRZXPJU-LURJTMIESA-N 0 0 184.145 0.888 10 0 ACAERN Nc1cc(F)c(C=O)cc1N 238680759 344818601 /nfs/dbraw/zinc/81/86/01/344818601.db2.gz GQBLWUIYKXZYTI-UHFFFAOYSA-N 0 0 154.144 0.803 10 0 ACAERN NC(=O)NC(=O)c1ccc(Cl)nc1 238582877 344814383 /nfs/dbraw/zinc/81/43/83/344814383.db2.gz KFAHXEDOLPWOQC-UHFFFAOYSA-N 0 0 199.597 0.544 10 0 ACAERN OCc1ccc2nncn2c1 238693519 344819582 /nfs/dbraw/zinc/81/95/82/344819582.db2.gz MMIHNLZYGSPHSN-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN O=C1C=CC2=C(CO)CC(=O)O[C@@H]2C1 238706570 344820664 /nfs/dbraw/zinc/82/06/64/344820664.db2.gz ZKRFCSOVENFYGO-SECBINFHSA-N 0 0 194.186 0.603 10 0 ACAERN O[C@@H]1CCCN(c2ncc[nH]2)C1 238711007 344821130 /nfs/dbraw/zinc/82/11/30/344821130.db2.gz JFCXWSFOUGIZCH-SSDOTTSWSA-N 0 0 167.212 0.371 10 0 ACAERN S=C1NCCN1c1ccccn1 238715427 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/nfs/dbraw/zinc/42/39/78/345423978.db2.gz BUMVAYBHGZWEJK-ANLVUFKYSA-N 0 0 182.223 0.631 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N1CC(F)(CO)C1 306549453 345423980 /nfs/dbraw/zinc/42/39/80/345423980.db2.gz YPHOQTNEEVBSEE-RQJHMYQMSA-N 0 0 187.214 0.185 10 0 ACAERN C[C@H]1CCCN1c1ccc(=O)[nH]n1 306549404 345423989 /nfs/dbraw/zinc/42/39/89/345423989.db2.gz GYTPZRWCBNQTLF-ZETCQYMHSA-N 0 0 179.223 0.759 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1CC(F)(CO)C1 306549452 345424192 /nfs/dbraw/zinc/42/41/92/345424192.db2.gz YPHOQTNEEVBSEE-RNFRBKRXSA-N 0 0 187.214 0.185 10 0 ACAERN O=c1[nH][nH]c2ccsc12 306549003 345424194 /nfs/dbraw/zinc/42/41/94/345424194.db2.gz GEPAVLHNNZJDMS-UHFFFAOYSA-N 0 0 140.167 0.918 10 0 ACAERN CC1(C)C[C@@H]1[C@]1(C)NC(=O)NC1=O 306549133 345424195 /nfs/dbraw/zinc/42/41/95/345424195.db2.gz BUMVAYBHGZWEJK-CDUCUWFYSA-N 0 0 182.223 0.631 10 0 ACAERN CO[C@H]1CCN(c2nc(C)c[nH]2)C1 306549768 345424559 /nfs/dbraw/zinc/42/45/59/345424559.db2.gz CFGUACFQTYKFJT-QMMMGPOBSA-N 0 0 181.239 0.943 10 0 ACAERN CCC1(N2CCC(=O)NC2=O)CC1 306551595 345427017 /nfs/dbraw/zinc/42/70/17/345427017.db2.gz FXTUTVKACGEWID-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN CNC1(c2noc(C)n2)CCC1 306553488 345428923 /nfs/dbraw/zinc/42/89/23/345428923.db2.gz BNBYTALXCGJXBZ-UHFFFAOYSA-N 0 0 167.212 0.977 10 0 ACAERN C[C@]1(Cn2cnc(CO)c2)CCOC1 306553678 345428938 /nfs/dbraw/zinc/42/89/38/345428938.db2.gz DPVCVHPPHSOVMT-SNVBAGLBSA-N 0 0 196.250 0.802 10 0 ACAERN CCOCC(=O)Nc1csnn1 306558542 345434518 /nfs/dbraw/zinc/43/45/18/345434518.db2.gz PMKJARGYNSQYQK-UHFFFAOYSA-N 0 0 187.224 0.513 10 0 ACAERN Cn1cnnc1[C@H](O)C1CCC1 306559389 345435368 /nfs/dbraw/zinc/43/53/68/345435368.db2.gz LKWJPHPQUYVZBB-SSDOTTSWSA-N 0 0 167.212 0.649 10 0 ACAERN Cn1cnnc1[C@@H](O)C1CCC1 306559390 345435395 /nfs/dbraw/zinc/43/53/95/345435395.db2.gz LKWJPHPQUYVZBB-ZETCQYMHSA-N 0 0 167.212 0.649 10 0 ACAERN Cn1nnc([C@@H](O)C(F)(F)Cl)n1 306561659 345437720 /nfs/dbraw/zinc/43/77/20/345437720.db2.gz NJJSAGWCRZFEAE-UWTATZPHSA-N 0 0 198.560 0.075 10 0 ACAERN Cn1nnc(NCc2ccco2)n1 306568637 345445326 /nfs/dbraw/zinc/44/53/26/345445326.db2.gz JNJPXEXBOCNUGR-UHFFFAOYSA-N 0 0 179.183 0.415 10 0 ACAERN CC[C@H]1C[C@@H]1C(=O)NC1COC1 306568277 345445387 /nfs/dbraw/zinc/44/53/87/345445387.db2.gz UKDXYUVFQYUAFV-XPUUQOCRSA-N 0 0 169.224 0.548 10 0 ACAERN Cn1ncnc1[C@H]1CCCC1=O 306568331 345445392 /nfs/dbraw/zinc/44/53/92/345445392.db2.gz UPICQBDORIDZMR-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN Cc1ccc(NO)nn1 306568803 345445397 /nfs/dbraw/zinc/44/53/97/345445397.db2.gz JRSLTQKNSXCGFT-UHFFFAOYSA-N 0 0 125.131 0.586 10 0 ACAERN CC[C@H]1C[C@H]1C(=O)NC1COC1 306568274 345445398 /nfs/dbraw/zinc/44/53/98/345445398.db2.gz UKDXYUVFQYUAFV-POYBYMJQSA-N 0 0 169.224 0.548 10 0 ACAERN CC1=CC(C)(C)Nc2nnnn21 306568605 345445410 /nfs/dbraw/zinc/44/54/10/345445410.db2.gz JKESOIYMDZJUQF-UHFFFAOYSA-N 0 0 165.200 0.738 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@H]1c1cnnn1C 306568919 345445973 /nfs/dbraw/zinc/44/59/73/345445973.db2.gz VPIFBZQANKHCGM-BQBZGAKWSA-N 0 0 194.238 0.197 10 0 ACAERN OC[C@@H](NO)c1cc(F)ccc1F 306569023 345446067 /nfs/dbraw/zinc/44/60/67/345446067.db2.gz VVWYUKYCVFDSMX-MRVPVSSYSA-N 0 0 189.161 0.977 10 0 ACAERN Cc1nnc([C@@H](O)C(F)F)n1C 306571628 345449089 /nfs/dbraw/zinc/44/90/89/345449089.db2.gz GBVLSQXXYGXVSJ-BYPYZUCNSA-N 0 0 177.154 0.422 10 0 ACAERN Cc1nnc([C@H](O)C(F)F)n1C 306571629 345449098 /nfs/dbraw/zinc/44/90/98/345449098.db2.gz GBVLSQXXYGXVSJ-SCSAIBSYSA-N 0 0 177.154 0.422 10 0 ACAERN CC1(CN2CCC(=O)CC2)COC1 306571975 345449099 /nfs/dbraw/zinc/44/90/99/345449099.db2.gz ORQVWYUTTWJWGI-UHFFFAOYSA-N 0 0 183.251 0.688 10 0 ACAERN C[C@@H](NN)c1ccns1 306573370 345450286 /nfs/dbraw/zinc/45/02/86/345450286.db2.gz HNCAYUMMIRZBPE-SCSAIBSYSA-N 0 0 143.215 0.667 10 0 ACAERN C[C@H](NN)c1ccns1 306573369 345450289 /nfs/dbraw/zinc/45/02/89/345450289.db2.gz HNCAYUMMIRZBPE-BYPYZUCNSA-N 0 0 143.215 0.667 10 0 ACAERN O=C(Nc1cncnc1)[C@@H]1CCO1 306562563 345438216 /nfs/dbraw/zinc/43/82/16/345438216.db2.gz UIAQFSZUZXRXOZ-ZETCQYMHSA-N 0 0 179.179 0.204 10 0 ACAERN CONC(=O)NC(C)(C)C(F)F 306563325 345438860 /nfs/dbraw/zinc/43/88/60/345438860.db2.gz VLONFEJQXXIFMT-UHFFFAOYSA-N 0 0 182.170 0.891 10 0 ACAERN C[S@](=O)NCC1(O)CCCC1 306565966 345442583 /nfs/dbraw/zinc/44/25/83/345442583.db2.gz YEAUBBBKFZLKOB-NSHDSACASA-N 0 0 177.269 0.175 10 0 ACAERN CNc1cncc(N2CC(O)C2)c1 306566313 345442833 /nfs/dbraw/zinc/44/28/33/345442833.db2.gz SLDBFHKAYWSDSM-UHFFFAOYSA-N 0 0 179.223 0.304 10 0 ACAERN O=C(N[C@@H]1CCOC1)C1=CCCO1 306566360 345442867 /nfs/dbraw/zinc/44/28/67/345442867.db2.gz ZJCGJOCYAMNXAM-SSDOTTSWSA-N 0 0 183.207 0.196 10 0 ACAERN C[C@H]1C[C@H](NC=O)CS1 306576221 345453652 /nfs/dbraw/zinc/45/36/52/345453652.db2.gz KFYSPXJXRUWPNG-WDSKDSINSA-N 0 0 145.227 0.626 10 0 ACAERN Nc1nnc(N[C@H]2C[C@@H]3C[C@@H]3C2)o1 306580062 345457417 /nfs/dbraw/zinc/45/74/17/345457417.db2.gz NMWYVINNQBXXED-FPFOFBBKSA-N 0 0 180.211 0.862 10 0 ACAERN CCN[C@H]1C[C@@H](C)OC1=O 306580927 345457867 /nfs/dbraw/zinc/45/78/67/345457867.db2.gz ZDHNMTDFULNUOE-RITPCOANSA-N 0 0 143.186 0.300 10 0 ACAERN Cn1cc(C(C)(C)C(N)=O)cn1 306580501 345457870 /nfs/dbraw/zinc/45/78/70/345457870.db2.gz YPCBAMBJMLNRRF-UHFFFAOYSA-N 0 0 167.212 0.183 10 0 ACAERN CO[C@@H](C)[C@@](C)(O)c1nnc(C)n1C 306580617 345457881 /nfs/dbraw/zinc/45/78/81/345457881.db2.gz OQBNCNWJUMHIEV-IMTBSYHQSA-N 0 0 199.254 0.366 10 0 ACAERN CN1CC(=O)N[C@H]1c1ccc[nH]1 306580499 345457885 /nfs/dbraw/zinc/45/78/85/345457885.db2.gz YOYFRZUMWZJRGR-MRVPVSSYSA-N 0 0 165.196 0.075 10 0 ACAERN CO[C@@H](C)[C@](C)(O)c1nnc(C)n1C 306580620 345457890 /nfs/dbraw/zinc/45/78/90/345457890.db2.gz OQBNCNWJUMHIEV-RCOVLWMOSA-N 0 0 199.254 0.366 10 0 ACAERN CCON(C)c1ncncc1N 306586659 345463164 /nfs/dbraw/zinc/46/31/64/345463164.db2.gz RMLAIBQCSZEHHD-UHFFFAOYSA-N 0 0 168.200 0.447 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ncc[nH]c1=O 306573645 345450719 /nfs/dbraw/zinc/45/07/19/345450719.db2.gz QPRXMWCVQVDTMN-RITPCOANSA-N 0 0 183.211 0.363 10 0 ACAERN CC(=O)c1sc(N(C)N)nc1C 306574856 345451800 /nfs/dbraw/zinc/45/18/00/345451800.db2.gz RSTIJCYJRBHRDW-UHFFFAOYSA-N 0 0 185.252 0.964 10 0 ACAERN Cn1nccc1CCC1(O)CSC1 306591569 345468874 /nfs/dbraw/zinc/46/88/74/345468874.db2.gz VRKIAMHIUYKPBY-UHFFFAOYSA-N 0 0 198.291 0.831 10 0 ACAERN Nc1nccc(N2CC=CC2)n1 306593911 345471252 /nfs/dbraw/zinc/47/12/52/345471252.db2.gz SBQWLOSBVPQQHB-UHFFFAOYSA-N 0 0 162.196 0.435 10 0 ACAERN C[C@@]1(CO)CCN(C(=O)NC2CC2)C1 306600691 345476744 /nfs/dbraw/zinc/47/67/44/345476744.db2.gz UCCCWATYIWPSKY-SNVBAGLBSA-N 0 0 198.266 0.563 10 0 ACAERN CC1(C2(NC(N)=O)CC2)CC1 306603786 345479528 /nfs/dbraw/zinc/47/95/28/345479528.db2.gz DPDYDCSSFJULRW-UHFFFAOYSA-N 0 0 154.213 0.987 10 0 ACAERN Nc1cc(F)cc(=O)[nH]1 306604362 345479532 /nfs/dbraw/zinc/47/95/32/345479532.db2.gz NUUJKVQUQYYUIO-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN COC(=O)[C@H](N)[C@]1(C)CCCS1 306604193 345479536 /nfs/dbraw/zinc/47/95/36/345479536.db2.gz NPUUEXSQDLADBT-XPUUQOCRSA-N 0 0 189.280 0.772 10 0 ACAERN O=C1CCN(c2ncc(F)cn2)C1 306604699 345480109 /nfs/dbraw/zinc/48/01/09/345480109.db2.gz FDQNNQJXZDFWIM-UHFFFAOYSA-N 0 0 181.170 0.395 10 0 ACAERN Cn1cncc1CNc1ccncn1 306608306 345482728 /nfs/dbraw/zinc/48/27/28/345482728.db2.gz VQZVWYVZMRJBHB-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN C/C=C/CN1CCNC(=O)[C@H]1C 306609274 345483350 /nfs/dbraw/zinc/48/33/50/345483350.db2.gz XXRDCPQEYZAEIM-MPJRPATESA-N 0 0 168.240 0.383 10 0 ACAERN Cc1cnc(N[C@@H]2C[C@@H]2CO)nc1C 306610229 345484481 /nfs/dbraw/zinc/48/44/81/345484481.db2.gz DXWRVVKUQXOYHB-RKDXNWHRSA-N 0 0 193.250 0.886 10 0 ACAERN O=C1N[C@H](c2cncnc2)[C@H]1C1CC1 306611856 345486286 /nfs/dbraw/zinc/48/62/86/345486286.db2.gz HHILBDGCYFDJRN-RKDXNWHRSA-N 0 0 189.218 0.674 10 0 ACAERN CC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@H]21 306612369 345486638 /nfs/dbraw/zinc/48/66/38/345486638.db2.gz IIVFUIWYTMUWFD-JIGDXULJSA-N 0 0 183.251 0.794 10 0 ACAERN CC[C@H](NC#N)C(C)(C)O 306613187 345487182 /nfs/dbraw/zinc/48/71/82/345487182.db2.gz KDBROPYCECMXCD-LURJTMIESA-N 0 0 142.202 0.607 10 0 ACAERN C[C@H](NC(=O)c1nnc[nH]1)C(F)F 306615597 345488597 /nfs/dbraw/zinc/48/85/97/345488597.db2.gz BNCMRKSHPPIWPQ-VKHMYHEASA-N 0 0 190.153 0.188 10 0 ACAERN NC1N=NC(=S)N1CCCF 306615552 345488615 /nfs/dbraw/zinc/48/86/15/345488615.db2.gz NRMNMAKGPXQUMR-UHFFFAOYSA-N 0 0 176.220 0.509 10 0 ACAERN CN(C)C(=O)N[C@@H]1COC(C)(C)C1 306615159 345488624 /nfs/dbraw/zinc/48/86/24/345488624.db2.gz PDCNPFWUZXIRQT-ZETCQYMHSA-N 0 0 186.255 0.825 10 0 ACAERN S=C1N=NC(C[C@@H]2CCOC2)N1 306620175 345493548 /nfs/dbraw/zinc/49/35/48/345493548.db2.gz UQJPDAAEGQYNSO-YFKPBYRVSA-N 0 0 185.252 0.672 10 0 ACAERN C[C@@H](F)CCN1C(=O)[C@H]2C[C@H]2C1=O 306620532 345493572 /nfs/dbraw/zinc/49/35/72/345493572.db2.gz XEJVBTFPRJWOLO-QYNIQEEDSA-N 0 0 185.198 0.739 10 0 ACAERN Nc1noc([C@@H](N)C2CCC2)n1 306620385 345493767 /nfs/dbraw/zinc/49/37/67/345493767.db2.gz UQYVDCWCMUXULY-YFKPBYRVSA-N 0 0 168.200 0.452 10 0 ACAERN C[C@@H](O)CNc1cnc(Cl)cn1 306621712 345494487 /nfs/dbraw/zinc/49/44/87/345494487.db2.gz WBIPMFVGRCHIAH-RXMQYKEDSA-N 0 0 187.630 0.923 10 0 ACAERN C[C@H]1C[C@@H](O)CN1C(=O)C(C)(C)F 306624720 345496263 /nfs/dbraw/zinc/49/62/63/345496263.db2.gz FXPRODIACWRINW-NKWVEPMBSA-N 0 0 189.230 0.716 10 0 ACAERN C[C@@H]1CN(C(=O)NC2CCC2)C[C@H]1O 306626205 345497659 /nfs/dbraw/zinc/49/76/59/345497659.db2.gz HOAGMDXWGJEFLK-VXNVDRBHSA-N 0 0 198.266 0.561 10 0 ACAERN COCn1cnc2[nH]ccc2c1=O 306610126 345484465 /nfs/dbraw/zinc/48/44/65/345484465.db2.gz ZVPOZAJLTKWDGI-UHFFFAOYSA-N 0 0 179.179 0.329 10 0 ACAERN COC(C)(C)[C@H]1CNC(=O)[C@@H]1C 306626446 345498118 /nfs/dbraw/zinc/49/81/18/345498118.db2.gz YSCKKBJDJWSIOV-RQJHMYQMSA-N 0 0 171.240 0.794 10 0 ACAERN CC(=O)C1=C(C)Nn2cnnc2S1 306629884 345500244 /nfs/dbraw/zinc/50/02/44/345500244.db2.gz LUHXZPXVHUTDTE-LURJTMIESA-N 0 0 196.235 0.565 10 0 ACAERN CC(=O)C1=C(C)Nn2cnnc2S1 306629885 345500249 /nfs/dbraw/zinc/50/02/49/345500249.db2.gz LUHXZPXVHUTDTE-ZCFIWIBFSA-N 0 0 196.235 0.565 10 0 ACAERN CCn1nncc1N1C[C@@H](O)C[C@@H]1C 306630065 345500855 /nfs/dbraw/zinc/50/08/55/345500855.db2.gz KLELNZTVQKJBMJ-YUMQZZPRSA-N 0 0 196.254 0.258 10 0 ACAERN CCC1(O)CN([C@H]2CCC(=O)C2)C1 306636197 345504491 /nfs/dbraw/zinc/50/44/91/345504491.db2.gz AVJWNARVAKNLLK-QMMMGPOBSA-N 0 0 183.251 0.565 10 0 ACAERN CO[C@H](C)c1nc(C2CC2)n(N)c1N 306637034 345505075 /nfs/dbraw/zinc/50/50/75/345505075.db2.gz BAKUELDDCVZBFG-RXMQYKEDSA-N 0 0 196.254 0.764 10 0 ACAERN C[C@H]1C(=O)N(CC2CC2)C(=O)N1C 306637229 345505690 /nfs/dbraw/zinc/50/56/90/345505690.db2.gz FJMHBSPYMFKCTA-LURJTMIESA-N 0 0 182.223 0.679 10 0 ACAERN Cc1nc(CN2CC[C@H](O)C2)c[nH]1 306638226 345506041 /nfs/dbraw/zinc/50/60/41/345506041.db2.gz MUTGNIWOMFTDJV-VIFPVBQESA-N 0 0 181.239 0.285 10 0 ACAERN O=[S@]1CC[C@@H](Nc2cnccn2)C1 306639596 345507843 /nfs/dbraw/zinc/50/78/43/345507843.db2.gz OAWZCZOIVJGSGJ-UHLUBPPHSA-N 0 0 197.263 0.410 10 0 ACAERN OC[C@H]1C[C@H]1Nc1ncc(F)cn1 306639399 345508078 /nfs/dbraw/zinc/50/80/78/345508078.db2.gz OAPWUHSOTCPJFA-IYSWYEEDSA-N 0 0 183.186 0.408 10 0 ACAERN Cc1csc([C@H]2NC(=O)[C@H](C)N2)n1 306645177 345513966 /nfs/dbraw/zinc/51/39/66/345513966.db2.gz BBMHBHGAMHQRIG-NTSWFWBYSA-N 0 0 197.263 0.558 10 0 ACAERN CC[C@@]1(C)C[C@@H]1N1CNCC1=O 306653190 345519907 /nfs/dbraw/zinc/51/99/07/345519907.db2.gz IVIDIVBMZIPLBL-CBAPKCEASA-N 0 0 168.240 0.564 10 0 ACAERN C[C@@H]1COCCN1[C@H]1CCOC1=O 306658567 345523678 /nfs/dbraw/zinc/52/36/78/345523678.db2.gz ISNCNZBCHWFZRD-SFYZADRCSA-N 0 0 185.223 0.023 10 0 ACAERN CO[C@@H]1COCC[C@@]1(O)c1ccc[nH]1 306659258 345524531 /nfs/dbraw/zinc/52/45/31/345524531.db2.gz LHUKQRPGSLBNCS-NXEZZACHSA-N 0 0 197.234 0.638 10 0 ACAERN CCC(C)(C)[C@H](O)C(N)=O 306672876 345534440 /nfs/dbraw/zinc/53/44/40/345534440.db2.gz BMAVAJGWCLKGLJ-RXMQYKEDSA-N 0 0 145.202 0.269 10 0 ACAERN O=c1[nH]ncn1[C@H]1CCC[C@@H](CO)C1 306675001 345536870 /nfs/dbraw/zinc/53/68/70/345536870.db2.gz RSFYQKKVGSHNLZ-SFYZADRCSA-N 0 0 197.238 0.295 10 0 ACAERN O=c1cncc(NC[C@@H](O)C2CC2)[nH]1 306674584 345537207 /nfs/dbraw/zinc/53/72/07/345537207.db2.gz QTCXPEZWTUJDDG-SSDOTTSWSA-N 0 0 195.222 0.365 10 0 ACAERN Nc1ncnc(N[C@H]2CC=CCC2)n1 306675953 345538023 /nfs/dbraw/zinc/53/80/23/345538023.db2.gz UXCGLNALMBBXSC-ZETCQYMHSA-N 0 0 191.238 0.974 10 0 ACAERN CC1(C)CC[C@@H](C(=O)NCCO)O1 306675846 345538300 /nfs/dbraw/zinc/53/83/00/345538300.db2.gz UNLJLPXBAHEFKC-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN Cc1c[nH]c(N(C)[C@@H]2CCOC2)n1 306677969 345540187 /nfs/dbraw/zinc/54/01/87/345540187.db2.gz AIDANGPKUZRIJA-MRVPVSSYSA-N 0 0 181.239 0.943 10 0 ACAERN CC(C)[S@@](=O)Nc1cn[nH]c1 306678386 345540617 /nfs/dbraw/zinc/54/06/17/345540617.db2.gz AWYWLLHRTWCAHS-LLVKDONJSA-N 0 0 173.241 0.894 10 0 ACAERN CCn1nncc1[C@]1(O)CC[C@@H]2C[C@@H]21 306678137 345540620 /nfs/dbraw/zinc/54/06/20/345540620.db2.gz BBKIXWYRPWRBKF-WEDXCCLWSA-N 0 0 193.250 0.916 10 0 ACAERN N[C@@H](c1ccnnc1)c1ccsn1 306683466 345544298 /nfs/dbraw/zinc/54/42/98/345544298.db2.gz VVBIOFIHZFMOGO-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@@]1([C@H]([NH3+])C(N)=O)CCCS1 306685262 345546199 /nfs/dbraw/zinc/54/61/99/345546199.db2.gz BYBYVXSOUGEXPI-VDTYLAMSSA-N 0 0 174.269 0.085 10 0 ACAERN O[C@H](c1ccncn1)c1ccc[nH]1 306690511 345549439 /nfs/dbraw/zinc/54/94/39/345549439.db2.gz MODXJARFCFDBPA-VIFPVBQESA-N 0 0 175.191 0.886 10 0 ACAERN NC(=S)c1cccnc1N1CCC1 306694107 345551526 /nfs/dbraw/zinc/55/15/26/345551526.db2.gz SETYJIPXHSACLG-UHFFFAOYSA-N 0 0 193.275 0.926 10 0 ACAERN C[C@@H](O)c1nc([C@H]2CCOC2)n[nH]1 306695798 345552410 /nfs/dbraw/zinc/55/24/10/345552410.db2.gz VRNFNEGWBVYZLQ-RITPCOANSA-N 0 0 183.211 0.362 10 0 ACAERN Cc1ccc([C@@H]2NCC(=O)N2C)cn1 306701176 345556120 /nfs/dbraw/zinc/55/61/20/345556120.db2.gz GFMHBTCUAGYPCJ-SNVBAGLBSA-N 0 0 191.234 0.450 10 0 ACAERN C=CC(=O)NC[C@]1(O)CCC[C@@H]1C 306701305 345556202 /nfs/dbraw/zinc/55/62/02/345556202.db2.gz GPVKDAOIEDTZCW-WCBMZHEXSA-N 0 0 183.251 0.840 10 0 ACAERN CN(C)C(=O)N1C[C@H](F)C[C@@H]1CO 306706227 345559482 /nfs/dbraw/zinc/55/94/82/345559482.db2.gz LOTCLCZJZCGZAR-RNFRBKRXSA-N 0 0 190.218 0.073 10 0 ACAERN CSc1cc(C(N)=[NH2+])ncn1 306707927 345561244 /nfs/dbraw/zinc/56/12/44/345561244.db2.gz NDYUWMRVFQLMKR-UHFFFAOYSA-N 0 0 168.225 0.483 10 0 ACAERN COCn1nc(Cl)sc1=O 306708692 345562382 /nfs/dbraw/zinc/56/23/82/345562382.db2.gz LCGTZDSSXZCWHJ-UHFFFAOYSA-N 0 0 180.616 0.562 10 0 ACAERN CC(=O)N1CC[C@H](n2cc(N)cn2)C1 306709340 345562421 /nfs/dbraw/zinc/56/24/21/345562421.db2.gz QQBQNQWBCPHPCJ-VIFPVBQESA-N 0 0 194.238 0.259 10 0 ACAERN CC1(C)CN(c2ncncc2N)C1 306708757 345562427 /nfs/dbraw/zinc/56/24/27/345562427.db2.gz TWHLWIVWLHBGOI-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN Cc1nn(C)cc1-c1cnc[nH]c1=O 306708962 345562430 /nfs/dbraw/zinc/56/24/30/345562430.db2.gz ONUPPXZFXFJNEQ-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN O=C(N[C@@H]1[C@H]2CCC[C@H]21)[C@H]1CCO1 306708853 345562433 /nfs/dbraw/zinc/56/24/33/345562433.db2.gz PGYDKNUXIZJCFA-XAVMHZPKSA-N 0 0 181.235 0.690 10 0 ACAERN O=C(N[C@@H]1[C@H]2CCC[C@H]21)[C@@H]1CCO1 306708851 345562437 /nfs/dbraw/zinc/56/24/37/345562437.db2.gz PGYDKNUXIZJCFA-UYXSQOIJSA-N 0 0 181.235 0.690 10 0 ACAERN O=C(N[C@H]1[C@H]2CCC[C@H]21)[C@@H]1CCO1 306708849 345562439 /nfs/dbraw/zinc/56/24/39/345562439.db2.gz PGYDKNUXIZJCFA-KZVJFYERSA-N 0 0 181.235 0.690 10 0 ACAERN OC[C@@H]1C[C@@H]1Nc1ccnc(Cl)n1 306710780 345564091 /nfs/dbraw/zinc/56/40/91/345564091.db2.gz MZSREJJLJPILHK-WDSKDSINSA-N 0 0 199.641 0.923 10 0 ACAERN CO[C@H](C)[C@@H]1CC(=O)NC(=O)[C@H]1C 306712112 345565075 /nfs/dbraw/zinc/56/50/75/345565075.db2.gz TWIPQWIMEXASNQ-RRKCRQDMSA-N 0 0 185.223 0.320 10 0 ACAERN Cc1nn(C)c(N)c1-c1cnn(C)c1 306712093 345565081 /nfs/dbraw/zinc/56/50/81/345565081.db2.gz SZMHVQQJIFGIHH-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN CCNc1cc(N)nc(NCC)n1 306713587 345565618 /nfs/dbraw/zinc/56/56/18/345565618.db2.gz VOZBZKAFDZILTC-UHFFFAOYSA-N 0 0 181.243 0.922 10 0 ACAERN CC[C@]1(C)C(=O)N[C@@H]1COC 306695145 345552208 /nfs/dbraw/zinc/55/22/08/345552208.db2.gz UREMXVVROROLIX-SVRRBLITSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1ccnn1C[C@@H]1CCC(=O)N1 306727994 345578102 /nfs/dbraw/zinc/57/81/02/345578102.db2.gz NCBXVBCTOJMOOT-QMMMGPOBSA-N 0 0 179.223 0.470 10 0 ACAERN CC(C)(C)[C@@H](CO)NC#N 306729817 345579343 /nfs/dbraw/zinc/57/93/43/345579343.db2.gz DFTUPRDEXNWUTJ-ZCFIWIBFSA-N 0 0 142.202 0.464 10 0 ACAERN C[S@@](=O)Nc1nccc(Cl)n1 306729794 345579344 /nfs/dbraw/zinc/57/93/44/345579344.db2.gz DENHTQFKQYBLGH-LLVKDONJSA-N 0 0 191.643 0.835 10 0 ACAERN CO[C@H]1CCc2[nH]c(=O)ncc2C1 306731318 345580409 /nfs/dbraw/zinc/58/04/09/345580409.db2.gz GEHFCVSMLCHJHK-ZETCQYMHSA-N 0 0 180.207 0.686 10 0 ACAERN O=c1ccc(N[C@@H]2CCSC2)n[nH]1 306731302 345580431 /nfs/dbraw/zinc/58/04/31/345580431.db2.gz QPCVHWZYOIBEGV-ZCFIWIBFSA-N 0 0 197.263 0.687 10 0 ACAERN CO[C@@H]1CCc2[nH]c(=O)ncc2C1 306731317 345580451 /nfs/dbraw/zinc/58/04/51/345580451.db2.gz GEHFCVSMLCHJHK-SSDOTTSWSA-N 0 0 180.207 0.686 10 0 ACAERN Cn1cc([C@@]2(O)CCCOCC2)nn1 306733273 345581119 /nfs/dbraw/zinc/58/11/19/345581119.db2.gz SVERKKMZEDEXPC-SECBINFHSA-N 0 0 197.238 0.203 10 0 ACAERN Cc1ncn(CC[C@H](C)O)c(=O)c1C 306732552 345581204 /nfs/dbraw/zinc/58/12/04/345581204.db2.gz HIDYSTUVFXONHN-ZETCQYMHSA-N 0 0 196.250 0.631 10 0 ACAERN Cc1cc(-c2cnn(C)n2)c[nH]c1=O 306734947 345582578 /nfs/dbraw/zinc/58/25/78/345582578.db2.gz VKQKDUZIPQMIJQ-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN NC(=S)Cc1cnsn1 306734750 345582605 /nfs/dbraw/zinc/58/26/05/345582605.db2.gz ONIQZALOCVUAPA-UHFFFAOYSA-N 0 0 159.239 0.367 10 0 ACAERN CC[S@@](=O)Nc1ccc(=O)[nH]c1 306735240 345582607 /nfs/dbraw/zinc/58/26/07/345582607.db2.gz PBSCEWUZANMOGA-GFCCVEGCSA-N 0 0 186.236 0.883 10 0 ACAERN C[C@]1([C@H]2CCCO2)OC(=O)N=C1N 306734398 345582619 /nfs/dbraw/zinc/58/26/19/345582619.db2.gz OCYITUQYNORPDJ-SVGQVSJJSA-N 0 0 184.195 0.432 10 0 ACAERN C[C@@]1(F)CCN(c2nccnc2N)C1 306735405 345583099 /nfs/dbraw/zinc/58/30/99/345583099.db2.gz WAQSEDRCEPLPKE-SECBINFHSA-N 0 0 196.229 0.997 10 0 ACAERN C[C@]1(F)CCN(c2nccnc2N)C1 306735407 345583101 /nfs/dbraw/zinc/58/31/01/345583101.db2.gz WAQSEDRCEPLPKE-VIFPVBQESA-N 0 0 196.229 0.997 10 0 ACAERN O=c1[nH]c(CO)nc2cnccc12 306735383 345583104 /nfs/dbraw/zinc/58/31/04/345583104.db2.gz VZKLRQASCOBPQZ-UHFFFAOYSA-N 0 0 177.163 0.223 10 0 ACAERN CC1(C)CN(C(N)=O)[C@H]2COC[C@H]21 306735525 345583105 /nfs/dbraw/zinc/58/31/05/345583105.db2.gz PKQSMSTZDFFVMF-RQJHMYQMSA-N 0 0 184.239 0.422 10 0 ACAERN COc1ncc([C@@H](C)NN)s1 306746610 345589057 /nfs/dbraw/zinc/58/90/57/345589057.db2.gz BWXZSYORKXMPAZ-SCSAIBSYSA-N 0 0 173.241 0.676 10 0 ACAERN OCCc1cnc([C@@H]2CCC[NH2+]2)nc1 306726497 345576464 /nfs/dbraw/zinc/57/64/64/345576464.db2.gz LYQQYSJTDGGLAV-VIFPVBQESA-N 0 0 193.250 0.436 10 0 ACAERN Cc1ccc(N2CC(O)C2)c(N)c1 306748525 345590494 /nfs/dbraw/zinc/59/04/94/345590494.db2.gz LHVVATQOCXZYLK-UHFFFAOYSA-N 0 0 178.235 0.758 10 0 ACAERN O=C(Nc1ccon1)c1c[nH]cn1 306760184 345596658 /nfs/dbraw/zinc/59/66/58/345596658.db2.gz QOYWOLYDJSGXHR-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN Cc1ccoc1[C@H]1NC(=O)CN1C 306761298 345597122 /nfs/dbraw/zinc/59/71/22/345597122.db2.gz RQUDFBVTAORIHA-VIFPVBQESA-N 0 0 180.207 0.648 10 0 ACAERN O=c1ccccn1CO[C@H]1CCOC1 306763057 345598529 /nfs/dbraw/zinc/59/85/29/345598529.db2.gz FMMZLAAJXIRSBM-VIFPVBQESA-N 0 0 195.218 0.611 10 0 ACAERN CC[C@@H]1CCC[C@H]1NC(=S)NN 306766130 345601169 /nfs/dbraw/zinc/60/11/69/345601169.db2.gz NWUGSAHCALOESE-RNFRBKRXSA-N 0 0 187.312 0.903 10 0 ACAERN Cc1nnsc1-c1nsc(N)n1 306768365 345602434 /nfs/dbraw/zinc/60/24/34/345602434.db2.gz PQDVMUGJJVUHAV-UHFFFAOYSA-N 0 0 199.264 0.947 10 0 ACAERN CC1(C)C[C@@H](NC(N)=S)CO1 306778339 345608309 /nfs/dbraw/zinc/60/83/09/345608309.db2.gz OPAWYXKYYXYABT-RXMQYKEDSA-N 0 0 174.269 0.387 10 0 ACAERN CCc1nc([C@@H](C)OC)c(N)n1N 306785307 345613340 /nfs/dbraw/zinc/61/33/40/345613340.db2.gz NGJABCQKYYSXTE-RXMQYKEDSA-N 0 0 184.243 0.449 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@]12CCCOC2 306802175 345624157 /nfs/dbraw/zinc/62/41/57/345624157.db2.gz TUEINOTZILVOHY-OYNCUSHFSA-N 0 0 183.251 0.938 10 0 ACAERN Oc1ccc(CN2CC(F)C2)nc1 306805456 345626109 /nfs/dbraw/zinc/62/61/09/345626109.db2.gz ALHYTHXAVGNKOH-UHFFFAOYSA-N 0 0 182.198 0.941 10 0 ACAERN Cn1ccnc1C(=O)[C@H]1CCC(=O)C1 306811326 345630202 /nfs/dbraw/zinc/63/02/02/345630202.db2.gz WPSOFAZBAOQXAM-ZETCQYMHSA-N 0 0 192.218 0.972 10 0 ACAERN CC(C)[S@](=O)NC1CC(O)C1 306812349 345630911 /nfs/dbraw/zinc/63/09/11/345630911.db2.gz YZOSLKVNEBWHBD-OGIFLDNPSA-N 0 0 177.269 0.171 10 0 ACAERN CC(C)[S@](=O)Nc1nc[nH]n1 306812466 345630920 /nfs/dbraw/zinc/63/09/20/345630920.db2.gz ZHKMQWQUEDIPSP-NSHDSACASA-N 0 0 174.229 0.289 10 0 ACAERN CC(C)O[C@H]1O[C@H](CO)CC[C@H]1O 306812337 345630934 /nfs/dbraw/zinc/63/09/34/345630934.db2.gz YXFVOBARTQBOMN-YIZRAAEISA-N 0 0 190.239 0.270 10 0 ACAERN CCC[S@@](=O)N1CCCO1 306812323 345630940 /nfs/dbraw/zinc/63/09/40/345630940.db2.gz YVWYGXXJZJZYFM-SNVBAGLBSA-N 0 0 163.242 0.697 10 0 ACAERN Cc1cnnc(NC2CN(C)C2)c1 306812481 345630941 /nfs/dbraw/zinc/63/09/41/345630941.db2.gz ZIZIJNRMFJJDOA-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN CC[S@](=O)N1CCC[C@](C)(O)C1 306812494 345630943 /nfs/dbraw/zinc/63/09/43/345630943.db2.gz ZLIBTLUXUNGGSU-UFBFGSQYSA-N 0 0 191.296 0.517 10 0 ACAERN CCON[S@@](=O)CC 306812446 345630956 /nfs/dbraw/zinc/63/09/56/345630956.db2.gz ZGBFDVIXIFHUMZ-QMMMGPOBSA-N 0 0 137.204 0.211 10 0 ACAERN CC(C)[S@@](=O)NC1CC(O)C1 306812350 345630958 /nfs/dbraw/zinc/63/09/58/345630958.db2.gz YZOSLKVNEBWHBD-UAAUVXIDSA-N 0 0 177.269 0.171 10 0 ACAERN C[S@](=O)Nc1ncc[nH]1 306812448 345630964 /nfs/dbraw/zinc/63/09/64/345630964.db2.gz ZGGDBYYANXSTPC-VIFPVBQESA-N 0 0 145.187 0.115 10 0 ACAERN CC[S@@](=O)N1CCC[C@@](C)(O)C1 306812492 345630979 /nfs/dbraw/zinc/63/09/79/345630979.db2.gz ZLIBTLUXUNGGSU-PRHODGIISA-N 0 0 191.296 0.517 10 0 ACAERN CCON[S@](=O)CC 306812445 345630981 /nfs/dbraw/zinc/63/09/81/345630981.db2.gz ZGBFDVIXIFHUMZ-MRVPVSSYSA-N 0 0 137.204 0.211 10 0 ACAERN CC[S@](=O)N1CCC[C@@](C)(O)C1 306812491 345630993 /nfs/dbraw/zinc/63/09/93/345630993.db2.gz ZLIBTLUXUNGGSU-PELKAZGASA-N 0 0 191.296 0.517 10 0 ACAERN Nc1nnc(C2CC(F)(F)C2)n1N 306814044 345631910 /nfs/dbraw/zinc/63/19/10/345631910.db2.gz APJPZDLRRBTHIQ-UHFFFAOYSA-N 0 0 189.169 0.087 10 0 ACAERN COCCc1oc(N)nc1C 306815594 345632316 /nfs/dbraw/zinc/63/23/16/345632316.db2.gz BIQDOCKILFCYRL-UHFFFAOYSA-N 0 0 156.185 0.754 10 0 ACAERN CCN1CC(N2CN=NC2=S)C1 306788704 345614938 /nfs/dbraw/zinc/61/49/38/345614938.db2.gz OOAYAXUXRPIFLT-UHFFFAOYSA-N 0 0 184.268 0.443 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)N1CCOC1 306788232 345614942 /nfs/dbraw/zinc/61/49/42/345614942.db2.gz RNOPZWMMXZKGAG-UHFFFAOYSA-N 0 0 195.222 0.456 10 0 ACAERN C[C@H]1CSC[C@@H]1N1CCC(=O)C1=O 306788857 345615606 /nfs/dbraw/zinc/61/56/06/345615606.db2.gz XLNAVCQABQUGLP-BQBZGAKWSA-N 0 0 199.275 0.539 10 0 ACAERN CC1(C)O[C@@H]2C(=O)C[C@H](CO)[C@H]2O1 306790998 345616938 /nfs/dbraw/zinc/61/69/38/345616938.db2.gz ZLZGVUUQABCZTH-LPBLVHEISA-N 0 0 186.207 0.088 10 0 ACAERN O=C1CC2(CC2)NC(=O)N1C1CC1 306831628 345644689 /nfs/dbraw/zinc/64/46/89/345644689.db2.gz KYHKURXZGWKUGE-UHFFFAOYSA-N 0 0 180.207 0.623 10 0 ACAERN 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/nfs/dbraw/zinc/72/64/21/345726421.db2.gz RVBRKPSVHZTLAJ-UHFFFAOYSA-N 0 0 182.267 0.954 10 0 ACAERN CC[C@@]1(C(C)C)NC(=O)[C@H](C)N1 306971259 345726435 /nfs/dbraw/zinc/72/64/35/345726435.db2.gz RXEDCGXBUIHYEB-CBAPKCEASA-N 0 0 170.256 0.857 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1cncnc1 306971917 345726649 /nfs/dbraw/zinc/72/66/49/345726649.db2.gz SYXJPQMHTOXEKR-XPUUQOCRSA-N 0 0 177.207 0.469 10 0 ACAERN C[C@H](O)[C@H](C)S[C@H]1CCNC1=O 306997041 345741705 /nfs/dbraw/zinc/74/17/05/345741705.db2.gz UYHAJADLLHIHJA-ACZMJKKPSA-N 0 0 189.280 0.377 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1nc(C2CC2)no1 306996721 345741708 /nfs/dbraw/zinc/74/17/08/345741708.db2.gz TWSZEHHJEAUCSE-NKWVEPMBSA-N 0 0 195.222 0.740 10 0 ACAERN C[C@@H](O)CNc1ncc(F)cc1N 307001499 345744317 /nfs/dbraw/zinc/74/43/17/345744317.db2.gz BXGUDTGNIKJDTF-RXMQYKEDSA-N 0 0 185.202 0.596 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1C[C@H](O)CC[C@H]1C 307003172 345745324 /nfs/dbraw/zinc/74/53/24/345745324.db2.gz DDDVWPVLJFPWDG-GJMOJQLCSA-N 0 0 187.239 0.305 10 0 ACAERN NC1=NC(=O)O[C@]12CC[C@@H]1C[C@@H]12 307003143 345745326 /nfs/dbraw/zinc/74/53/26/345745326.db2.gz DAKNNFKIYYPHFT-FOHZUACHSA-N 0 0 166.180 0.663 10 0 ACAERN O=C(c1cccs1)N1C[C@H](O)CO1 307002996 345745332 /nfs/dbraw/zinc/74/53/32/345745332.db2.gz BRNQNUNSOPDFAJ-LURJTMIESA-N 0 0 199.231 0.496 10 0 ACAERN C[C@@H]1CC[C@H](O)C[N@H+]1[C@H](C)C(=O)[O-] 307003173 345745333 /nfs/dbraw/zinc/74/53/33/345745333.db2.gz DDDVWPVLJFPWDG-PRJMDXOYSA-N 0 0 187.239 0.305 10 0 ACAERN Cc1cc(C[C@@H](C)NC(N)=O)[nH]n1 307003343 345745335 /nfs/dbraw/zinc/74/53/35/345745335.db2.gz CZBDFOUKXZPKRQ-RXMQYKEDSA-N 0 0 182.227 0.317 10 0 ACAERN CCON(C)C(=O)NC 307003276 345745372 /nfs/dbraw/zinc/74/53/72/345745372.db2.gz CODHJHBCDGYMSB-UHFFFAOYSA-N 0 0 132.163 0.209 10 0 ACAERN CC(C)CON1C(=O)CNC1=O 307003326 345745373 /nfs/dbraw/zinc/74/53/73/345745373.db2.gz CXRSLVSUQZMRQP-UHFFFAOYSA-N 0 0 172.184 0.126 10 0 ACAERN C/C=C/CNS(C)(=O)=O 307003259 345745376 /nfs/dbraw/zinc/74/53/76/345745376.db2.gz CNKHJUNNXOUGEE-ONEGZZNKSA-N 0 0 149.215 0.112 10 0 ACAERN Cc1nnc(N(C)C2CC2)n1C 307003273 345745379 /nfs/dbraw/zinc/74/53/79/345745379.db2.gz CNUCQNYZJVOMHG-UHFFFAOYSA-N 0 0 166.228 0.722 10 0 ACAERN NC1=NC(=O)O[C@]12CC[C@H]1C[C@H]12 307003146 345745383 /nfs/dbraw/zinc/74/53/83/345745383.db2.gz DAKNNFKIYYPHFT-UUEMRFSQSA-N 0 0 166.180 0.663 10 0 ACAERN C[C@@H]1CC[C@@H](O)C[N@H+]1[C@H](C)C(=O)[O-] 307003170 345745404 /nfs/dbraw/zinc/74/54/04/345745404.db2.gz DDDVWPVLJFPWDG-BWZBUEFSSA-N 0 0 187.239 0.305 10 0 ACAERN Cc1nnc([C@@H](C)NC#N)s1 307003680 345745913 /nfs/dbraw/zinc/74/59/13/345745913.db2.gz JAUHZWMBWIWWCF-SCSAIBSYSA-N 0 0 168.225 0.978 10 0 ACAERN Cc1cnc(N[C@@H](C)C(N)=O)c(C)c1 307005940 345747500 /nfs/dbraw/zinc/74/75/00/345747500.db2.gz FLJNXLSHQHMEDV-QMMMGPOBSA-N 0 0 193.250 0.984 10 0 ACAERN CN(C)Nc1cc(C(=O)[O-])cnn1 307007256 345748007 /nfs/dbraw/zinc/74/80/07/345748007.db2.gz GLDIGSPOJGZVSG-UHFFFAOYSA-N 0 0 182.183 0.063 10 0 ACAERN CO[C@H](C)[C@H]1[C@H](C)C(=O)N[C@@H]1C 307012106 345751618 /nfs/dbraw/zinc/75/16/18/345751618.db2.gz LUDOIOIUSGJZPQ-OSMVPFSASA-N 0 0 171.240 0.792 10 0 ACAERN C[C@H](C(F)F)N1CC(=O)NC1=O 307011929 345751619 /nfs/dbraw/zinc/75/16/19/345751619.db2.gz KKOPQMHTIIADLI-GSVOUGTGSA-N 0 0 178.138 0.192 10 0 ACAERN CO[C@H](C)[C@@H]1[C@H](C)NC(=O)[C@H]1C 307012105 345751658 /nfs/dbraw/zinc/75/16/58/345751658.db2.gz LUDOIOIUSGJZPQ-HSNKUXOKSA-N 0 0 171.240 0.792 10 0 ACAERN C[C@H]1C[C@@]2(CCO1)CNC(=O)CO2 307013115 345752253 /nfs/dbraw/zinc/75/22/53/345752253.db2.gz QTCZEKIIVMGKCH-CBAPKCEASA-N 0 0 185.223 0.071 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)C(F)F 307013097 345752262 /nfs/dbraw/zinc/75/22/62/345752262.db2.gz LOOXMFMSKFECRA-REOHCLBHSA-N 0 0 177.158 0.452 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)CNC(=O)CO2 307013112 345752295 /nfs/dbraw/zinc/75/22/95/345752295.db2.gz QTCZEKIIVMGKCH-APPZFPTMSA-N 0 0 185.223 0.071 10 0 ACAERN CC1([NH2+]Cc2cnc(N)o2)CC1 307013290 345752578 /nfs/dbraw/zinc/75/25/78/345752578.db2.gz LSUQYDBKGVBAPY-UHFFFAOYSA-N 0 0 167.212 0.899 10 0 ACAERN O=CN[C@H]1COc2ccccc2C1 307013736 345752847 /nfs/dbraw/zinc/75/28/47/345752847.db2.gz OECROUYUTWKGRP-SECBINFHSA-N 0 0 177.203 0.736 10 0 ACAERN C[C@H]1CCC[C@@]1(O)c1cnn(C)n1 307015639 345754417 /nfs/dbraw/zinc/75/44/17/345754417.db2.gz QILXSSUHJGZGFB-CBAPKCEASA-N 0 0 181.239 0.823 10 0 ACAERN Cc1nccn1Cc1nsc(N)n1 307017290 345755795 /nfs/dbraw/zinc/75/57/95/345755795.db2.gz VZBBEOVCKBJLTR-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN C[C@@H]1C[C@H](O)C[N@H+]([C@H](C)C(=O)[O-])C1 307017909 345756321 /nfs/dbraw/zinc/75/63/21/345756321.db2.gz SRZCOJDWJBVLJS-PRJMDXOYSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H]1C[C@@]2(COC(=O)N2)[C@@H](C)O1 307020825 345758781 /nfs/dbraw/zinc/75/87/81/345758781.db2.gz BNLAFQLZJWDXGN-ATRFCDNQSA-N 0 0 171.196 0.662 10 0 ACAERN C[C@@H](CC(F)F)N1C(=O)C=CC1=O 307031847 345767219 /nfs/dbraw/zinc/76/72/19/345767219.db2.gz FUJHZVDMHLWZDZ-YFKPBYRVSA-N 0 0 189.161 0.955 10 0 ACAERN c1cnn(CO[C@@H]2CCOC2)c1 307032236 345767292 /nfs/dbraw/zinc/76/72/92/345767292.db2.gz PWQYMVNUXDQSPW-MRVPVSSYSA-N 0 0 168.196 0.646 10 0 ACAERN Cn1cnc([C@@]2(O)CCOC2(C)C)c1 307033692 345767924 /nfs/dbraw/zinc/76/79/24/345767924.db2.gz UBPUSXNMGTXOAD-JTQLQIEISA-N 0 0 196.250 0.807 10 0 ACAERN CC[N@@H+]1CC[C@@H](NN(C)C)C1 307034902 345768494 /nfs/dbraw/zinc/76/84/94/345768494.db2.gz VZXPJSWWUINBFV-MRVPVSSYSA-N 0 0 157.261 0.147 10 0 ACAERN Cc1n[nH]cc1NC(=O)CN(C)C 307034816 345768498 /nfs/dbraw/zinc/76/84/98/345768498.db2.gz MZFAQVJPFZFNPR-UHFFFAOYSA-N 0 0 182.227 0.218 10 0 ACAERN CC(=O)c1ccc(N2CC(O)C2)o1 307035135 345768833 /nfs/dbraw/zinc/76/88/33/345768833.db2.gz NJGXOESAIIGXSJ-UHFFFAOYSA-N 0 0 181.191 0.663 10 0 ACAERN C[C@H]1C[C@H](CNC=O)CCO1 307039131 345771089 /nfs/dbraw/zinc/77/10/89/345771089.db2.gz ICUOXQKVQCLLNW-JGVFFNPUSA-N 0 0 157.213 0.548 10 0 ACAERN CON1CCC(=O)[C@H](C)[C@@H]1C 307039637 345771951 /nfs/dbraw/zinc/77/19/51/345771951.db2.gz IRQKFODIFVIPPD-RQJHMYQMSA-N 0 0 157.213 0.847 10 0 ACAERN CON1CCC(=O)[C@@H](C)[C@H]1C 307039635 345771963 /nfs/dbraw/zinc/77/19/63/345771963.db2.gz IRQKFODIFVIPPD-NKWVEPMBSA-N 0 0 157.213 0.847 10 0 ACAERN C[C@H]1N[C@H](c2ccccn2)NC1=O 307043884 345774939 /nfs/dbraw/zinc/77/49/39/345774939.db2.gz SYIMPIASHDEIIX-SVRRBLITSA-N 0 0 177.207 0.188 10 0 ACAERN CC1(C)C[C@@H](n2cnc(N)n2)CO1 307067646 345790456 /nfs/dbraw/zinc/79/04/56/345790456.db2.gz XXKXTXFPJSKXAH-ZCFIWIBFSA-N 0 0 182.227 0.600 10 0 ACAERN CCOC1(C)CN(C(N)=O)C1 307071004 345792836 /nfs/dbraw/zinc/79/28/36/345792836.db2.gz WFHDRDAJKJIQMZ-UHFFFAOYSA-N 0 0 158.201 0.176 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1nccc(N)n1 307070929 345792868 /nfs/dbraw/zinc/79/28/68/345792868.db2.gz FSUAQLSPKPGMKX-RITPCOANSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1nccc(N)n1 307070928 345792878 /nfs/dbraw/zinc/79/28/78/345792878.db2.gz FSUAQLSPKPGMKX-PHDIDXHHSA-N 0 0 182.227 0.240 10 0 ACAERN Cc1cc(C(=O)N2CCCN2)no1 307071577 345792880 /nfs/dbraw/zinc/79/28/80/345792880.db2.gz 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/nfs/dbraw/zinc/80/22/99/345802299.db2.gz RLHKCWVLBOCUSS-OOZYFLPDSA-N 0 0 167.208 0.302 10 0 ACAERN CC(F)(F)c1nnc(N)o1 307088814 345803648 /nfs/dbraw/zinc/80/36/48/345803648.db2.gz NKCPFYLSPCDKCP-UHFFFAOYSA-N 0 0 149.100 0.764 10 0 ACAERN Cn1nnc(-c2cnc(Cl)cn2)n1 307092514 345805853 /nfs/dbraw/zinc/80/58/53/345805853.db2.gz RVXCDKSSEJGXTB-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN C[C@@H]1CCc2nc(NN)[nH+]cc2C1 307093166 345805860 /nfs/dbraw/zinc/80/58/60/345805860.db2.gz ZTQRIYGRASBBOF-ZCFIWIBFSA-N 0 0 178.239 0.887 10 0 ACAERN C[C@H]1CCc2nc(NN)[nH+]cc2C1 307093165 345805888 /nfs/dbraw/zinc/80/58/88/345805888.db2.gz ZTQRIYGRASBBOF-LURJTMIESA-N 0 0 178.239 0.887 10 0 ACAERN C[C@@H]1C[C@@H](N2CC(=O)CC2=O)[C@@H]1C 307150315 345842708 /nfs/dbraw/zinc/84/27/08/345842708.db2.gz UCGOQCASYNUAFU-ZXFLCMHBSA-N 0 0 181.235 0.832 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C1=CCCO1 307149671 345842709 /nfs/dbraw/zinc/84/27/09/345842709.db2.gz ROTVCRZZLZOVSS-RNFRBKRXSA-N 0 0 167.208 0.815 10 0 ACAERN 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CC1(C)OCC[C@H]1Nc1nnc(N)o1 307303873 345957811 /nfs/dbraw/zinc/95/78/11/345957811.db2.gz WEIVTQMMSDSPKT-RXMQYKEDSA-N 0 0 198.226 0.631 10 0 ACAERN C[C@H](CO)NC(=O)c1cc(F)c[nH]1 307305007 345958875 /nfs/dbraw/zinc/95/88/75/345958875.db2.gz QZXXODNYCSPXQW-RXMQYKEDSA-N 0 0 186.186 0.264 10 0 ACAERN CCc1ccc(N)cc1-n1cnnn1 307305301 345958897 /nfs/dbraw/zinc/95/88/97/345958897.db2.gz XBUHDZJIEDNSCX-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN C[C@H]([C@@H]1N=C(N)NC1=O)C(C)(C)C 307305894 345959419 /nfs/dbraw/zinc/95/94/19/345959419.db2.gz JFWDBFADQZNLPI-RITPCOANSA-N 0 0 183.255 0.482 10 0 ACAERN C[C@@H]([C@@H]1N=C(N)NC1=O)C(C)(C)C 307305895 345959544 /nfs/dbraw/zinc/95/95/44/345959544.db2.gz JFWDBFADQZNLPI-WDSKDSINSA-N 0 0 183.255 0.482 10 0 ACAERN Cc1ncc([C@@H]2NCC(=O)N2C)s1 307308948 345961689 /nfs/dbraw/zinc/96/16/89/345961689.db2.gz DKJBISLNRCVFRX-MRVPVSSYSA-N 0 0 197.263 0.512 10 0 ACAERN Cc1sccc1[C@@H](N)C(N)=O 307308946 345961694 /nfs/dbraw/zinc/96/16/94/345961694.db2.gz DJWCTWMVIKFSIF-ZCFIWIBFSA-N 0 0 170.237 0.542 10 0 ACAERN Cc1ncc([C@H]2NCC(=O)N2C)s1 307308950 345961696 /nfs/dbraw/zinc/96/16/96/345961696.db2.gz DKJBISLNRCVFRX-QMMMGPOBSA-N 0 0 197.263 0.512 10 0 ACAERN Cc1sccc1[C@H](N)C(N)=O 307308945 345961744 /nfs/dbraw/zinc/96/17/44/345961744.db2.gz DJWCTWMVIKFSIF-LURJTMIESA-N 0 0 170.237 0.542 10 0 ACAERN C[C@@H](C(N)=O)N1CC2(CC(F)C2)C1 307310251 345962306 /nfs/dbraw/zinc/96/23/06/345962306.db2.gz FTCAJSKEEUZROS-LURJTMIESA-N 0 0 186.230 0.294 10 0 ACAERN CC(=O)NCc1ccc(C(N)=O)s1 307298048 345954188 /nfs/dbraw/zinc/95/41/88/345954188.db2.gz QIYMBVWDKWDZDR-UHFFFAOYSA-N 0 0 198.247 0.483 10 0 ACAERN Cn1ncc([C@@H]2NC(=O)C2(C)C)n1 307297201 345954219 /nfs/dbraw/zinc/95/42/19/345954219.db2.gz PLEFWPNYTCYRLP-LURJTMIESA-N 0 0 180.211 0.012 10 0 ACAERN C[N@@H+]1CC[C@H](Oc2nc(C[NH3+])co2)C1 307299433 345954806 /nfs/dbraw/zinc/95/48/06/345954806.db2.gz YRCLBYJQUZSJEJ-QMMMGPOBSA-N 0 0 197.238 0.216 10 0 ACAERN C[C@@H]1COCC[C@]1(O)c1cn(C)cn1 307301978 345956577 /nfs/dbraw/zinc/95/65/77/345956577.db2.gz YJEOTXYWYQQVBI-PSASIEDQSA-N 0 0 196.250 0.664 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1cccnn1 307311305 345963096 /nfs/dbraw/zinc/96/30/96/345963096.db2.gz FZUSCFFXDSEJLF-RQJHMYQMSA-N 0 0 167.212 0.658 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cccnn1 307311293 345963104 /nfs/dbraw/zinc/96/31/04/345963104.db2.gz FZUSCFFXDSEJLF-BQBZGAKWSA-N 0 0 167.212 0.658 10 0 ACAERN C[C@H](Nc1cccnn1)[C@@H](C)O 307311298 345963119 /nfs/dbraw/zinc/96/31/19/345963119.db2.gz FZUSCFFXDSEJLF-NKWVEPMBSA-N 0 0 167.212 0.658 10 0 ACAERN NC(=O)C[N@@H+]1C[C@H]2CCCCC[C@H]21 307312097 345963713 /nfs/dbraw/zinc/96/37/13/345963713.db2.gz GHVZODYMIVFEQZ-RKDXNWHRSA-N 0 0 182.267 0.736 10 0 ACAERN NC(=O)C[N@@H+]1C[C@@H]2CCCCC[C@H]21 307312090 345963718 /nfs/dbraw/zinc/96/37/18/345963718.db2.gz GHVZODYMIVFEQZ-DTWKUNHWSA-N 0 0 182.267 0.736 10 0 ACAERN NC(=O)C[N@@H+]1C[C@H]2CCCCC[C@@H]21 307312085 345963722 /nfs/dbraw/zinc/96/37/22/345963722.db2.gz GHVZODYMIVFEQZ-BDAKNGLRSA-N 0 0 182.267 0.736 10 0 ACAERN CCNc1cncc2ncnn12 307312218 345963733 /nfs/dbraw/zinc/96/37/33/345963733.db2.gz GLIJLAJBOQHBGA-UHFFFAOYSA-N 0 0 163.184 0.556 10 0 ACAERN CCONC(=S)NC1CC1 307312480 345963758 /nfs/dbraw/zinc/96/37/58/345963758.db2.gz JLPKRTVBSJFZLA-UHFFFAOYSA-N 0 0 160.242 0.564 10 0 ACAERN CC(C)=CC(=O)N1CC2(CCO2)C1 307312528 345963787 /nfs/dbraw/zinc/96/37/87/345963787.db2.gz JRMDMVRTPJJBDM-UHFFFAOYSA-N 0 0 181.235 0.954 10 0 ACAERN COCc1cnc(=NN)[nH]c1C 307313442 345964373 /nfs/dbraw/zinc/96/43/73/345964373.db2.gz GWRLNWYMWXUPDR-UHFFFAOYSA-N 0 0 168.200 0.217 10 0 ACAERN CC1(C)C[C@H](NN)CO1 307314134 345965062 /nfs/dbraw/zinc/96/50/62/345965062.db2.gz KVHABQQYVJFATM-YFKPBYRVSA-N 0 0 130.191 0.017 10 0 ACAERN CN[C@@H](C)C(=O)c1ccns1 307313773 345965066 /nfs/dbraw/zinc/96/50/66/345965066.db2.gz HPCQPJUKRTUBPO-YFKPBYRVSA-N 0 0 170.237 0.934 10 0 ACAERN CN[C@H](C)C(=O)c1ccns1 307313771 345965122 /nfs/dbraw/zinc/96/51/22/345965122.db2.gz HPCQPJUKRTUBPO-RXMQYKEDSA-N 0 0 170.237 0.934 10 0 ACAERN O=C([O-])C1(C2CCC2)C[NH2+]C1 307314432 345965132 /nfs/dbraw/zinc/96/51/32/345965132.db2.gz HVRUKHYUCBZAOG-UHFFFAOYSA-N 0 0 155.197 0.461 10 0 ACAERN CC1(C)C[C@@H](NN)CO1 307314132 345965138 /nfs/dbraw/zinc/96/51/38/345965138.db2.gz KVHABQQYVJFATM-RXMQYKEDSA-N 0 0 130.191 0.017 10 0 ACAERN C[C@H]1CCN[C@@H](c2nnn(C)n2)C1 307315179 345965666 /nfs/dbraw/zinc/96/56/66/345965666.db2.gz MCWDAUMXZJZMPQ-NKWVEPMBSA-N 0 0 181.243 0.271 10 0 ACAERN CNC(=O)N[C@@H](C)c1cc(C)on1 307318750 345967946 /nfs/dbraw/zinc/96/79/46/345967946.db2.gz MPYGDLIDTHGWKO-LURJTMIESA-N 0 0 183.211 0.973 10 0 ACAERN COC(=O)Cc1nccc(F)n1 307310409 345962402 /nfs/dbraw/zinc/96/24/02/345962402.db2.gz QGSRPMSLAOJZKK-UHFFFAOYSA-N 0 0 170.143 0.331 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cccnn1 307311301 345963009 /nfs/dbraw/zinc/96/30/09/345963009.db2.gz FZUSCFFXDSEJLF-RNFRBKRXSA-N 0 0 167.212 0.658 10 0 ACAERN Cc1cc(NC(=O)C2COC2)n[nH]1 307310941 345963050 /nfs/dbraw/zinc/96/30/50/345963050.db2.gz IRHZOHDKMKFVEJ-UHFFFAOYSA-N 0 0 181.195 0.303 10 0 ACAERN CC(=O)NC1CC(O)(C(F)(F)F)C1 307310825 345963081 /nfs/dbraw/zinc/96/30/81/345963081.db2.gz IQKMPOGULUBIQX-UHFFFAOYSA-N 0 0 197.156 0.578 10 0 ACAERN Cn1cc(C2CC(=O)CC(=O)C2)nn1 307310824 345963084 /nfs/dbraw/zinc/96/30/84/345963084.db2.gz YVSLUZHBCGFIKD-UHFFFAOYSA-N 0 0 193.206 0.221 10 0 ACAERN CC1(C)C[C@@]2(CNC(=O)C2)CO1 307327332 345973806 /nfs/dbraw/zinc/97/38/06/345973806.db2.gz OJLVBJATNXDJNY-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN NC(=O)[C@H]1C[C@H]1c1cccc(O)c1 307328681 345974323 /nfs/dbraw/zinc/97/43/23/345974323.db2.gz WDPDCYFRDBNDCH-IUCAKERBSA-N 0 0 177.203 0.981 10 0 ACAERN Cn1cc([C@H]2CCC(=O)C2)nn1 307328460 345974328 /nfs/dbraw/zinc/97/43/28/345974328.db2.gz VUJVWQJCNHILHN-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN Cn1cc([C@@H]2CCC(=O)C2)nn1 307328461 345974329 /nfs/dbraw/zinc/97/43/29/345974329.db2.gz VUJVWQJCNHILHN-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN CNC(=S)N1C[C@@H](C)[C@H](CO)C1 307328026 345974348 /nfs/dbraw/zinc/97/43/48/345974348.db2.gz VFPJKQYIFPXMHE-RQJHMYQMSA-N 0 0 188.296 0.051 10 0 ACAERN CC1(O)CN(Cc2cnc(N)s2)C1 307330077 345975354 /nfs/dbraw/zinc/97/53/54/345975354.db2.gz MXYGWFYIGQKZJS-UHFFFAOYSA-N 0 0 199.279 0.292 10 0 ACAERN CN1C(=O)N=C(N)[C@@]12CCOC2(C)C 307332516 345976795 /nfs/dbraw/zinc/97/67/95/345976795.db2.gz PXRUCRHSOCWZFT-SECBINFHSA-N 0 0 197.238 0.347 10 0 ACAERN Cc1ccc(-c2nc(N)ns2)nn1 307332858 345977065 /nfs/dbraw/zinc/97/70/65/345977065.db2.gz KZIHPFCKQHNICI-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN C[C@H](NC#N)C(F)F 307336479 345979213 /nfs/dbraw/zinc/97/92/13/345979213.db2.gz RFTWEUQGYQYBEI-VKHMYHEASA-N 0 0 120.102 0.711 10 0 ACAERN Cn1cccc1[C@H]1COC(=O)N1 307341404 345982682 /nfs/dbraw/zinc/98/26/82/345982682.db2.gz ZIFKJMMJGIFRLW-ZCFIWIBFSA-N 0 0 166.180 0.806 10 0 ACAERN O=C1CN[C@@H](C2CCCCC2)C(=O)N1 307345600 345984875 /nfs/dbraw/zinc/98/48/75/345984875.db2.gz KWPXACQADKRBHC-VIFPVBQESA-N 0 0 196.250 0.181 10 0 ACAERN c1cnnc(NCc2csnn2)c1 307359445 345993629 /nfs/dbraw/zinc/99/36/29/345993629.db2.gz FRDBDQBFUBUKEF-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN Cc1c(N[C@H]2CCNC2=O)cnn1C 307364566 345996269 /nfs/dbraw/zinc/99/62/69/345996269.db2.gz IOELUVYKUHTGLH-ZETCQYMHSA-N 0 0 194.238 0.029 10 0 ACAERN CC[C@H]1C[NH2+]C[C@]1(F)C(=O)[O-] 307365956 345997539 /nfs/dbraw/zinc/99/75/39/345997539.db2.gz LPQXSPNWNUKANZ-CAHLUQPWSA-N 0 0 161.176 0.409 10 0 ACAERN CC(=O)[C@H](C)[N@@H+]1CCC[C@@H](O)[C@@H]1C 307366545 345997979 /nfs/dbraw/zinc/99/79/79/345997979.db2.gz NIGWANOCSMVCOA-OYNCUSHFSA-N 0 0 185.267 0.809 10 0 ACAERN C[C@H]1[C@H](O)CCC[N@H+]1[C@H](C)C(=O)[O-] 307368618 345999025 /nfs/dbraw/zinc/99/90/25/345999025.db2.gz NIIZOOWXTKWQIU-XLPZGREQSA-N 0 0 187.239 0.305 10 0 ACAERN CCC1(C)CN(c2n[nH]c(N)n2)C1 307368769 345999312 /nfs/dbraw/zinc/99/93/12/345999312.db2.gz QIBUQNDHXFOIBM-UHFFFAOYSA-N 0 0 181.243 0.623 10 0 ACAERN Cc1nnc(NCc2cn[nH]n2)s1 307347789 345986142 /nfs/dbraw/zinc/98/61/42/345986142.db2.gz QUXLMSAUABXFID-UHFFFAOYSA-N 0 0 196.239 0.577 10 0 ACAERN C[C@@H]1CSC/C1=C1\CC(=O)NC1=O 307351756 345988842 /nfs/dbraw/zinc/98/88/42/345988842.db2.gz UMZPIWRDXYXWFC-MPLXJBJVSA-N 0 0 197.259 0.712 10 0 ACAERN Cn1nnc([C@@]2(C)CCC(=O)C2)n1 307353465 345989852 /nfs/dbraw/zinc/98/98/52/345989852.db2.gz COAAIXUHMFAJOK-QMMMGPOBSA-N 0 0 180.211 0.221 10 0 ACAERN CC1CN(C(=O)[C@]2(C)CCOC2)C1 307353547 345989938 /nfs/dbraw/zinc/98/99/38/345989938.db2.gz RRUQNSADWGMJFY-SNVBAGLBSA-N 0 0 183.251 0.891 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1csnn1 307353563 345989941 /nfs/dbraw/zinc/98/99/41/345989941.db2.gz WESSNPNXGPVNAO-WHFBIAKZSA-N 0 0 183.236 0.388 10 0 ACAERN Cc1c(N)n[nH]c1[C@H]1[C@@H]2COC[C@@H]21 307398442 346017521 /nfs/dbraw/zinc/01/75/21/346017521.db2.gz TUQWUXVQCJZNSW-ZMONIFLSSA-N 0 0 179.223 0.660 10 0 ACAERN Cn1nncc1C(=O)[C@@]1(C)C[C@@H]1F 307398532 346017624 /nfs/dbraw/zinc/01/76/24/346017624.db2.gz YIPAAXRDEWDLFO-XPUUQOCRSA-N 0 0 183.186 0.746 10 0 ACAERN Cc1nn(C)c(C(=O)N2CCC2)c1N 307404057 346021444 /nfs/dbraw/zinc/02/14/44/346021444.db2.gz BCZVUAKARVYEMW-UHFFFAOYSA-N 0 0 194.238 0.157 10 0 ACAERN C[C@H]1C(=O)NC[C@@]12CCCOC2 307380458 346006048 /nfs/dbraw/zinc/00/60/48/346006048.db2.gz YJCVSJBBXRTPAA-IONNQARKSA-N 0 0 169.224 0.549 10 0 ACAERN O=c1[nH]ccn1CC1=CCOCC1 307383391 346007569 /nfs/dbraw/zinc/00/75/69/346007569.db2.gz DEXURLUFBKXOOA-UHFFFAOYSA-N 0 0 180.207 0.523 10 0 ACAERN O=c1[nH]ccn1Cc1csnn1 307384049 346007992 /nfs/dbraw/zinc/00/79/92/346007992.db2.gz FPHBPZUZGCUIQK-UHFFFAOYSA-N 0 0 182.208 0.076 10 0 ACAERN Cc1nnsc1[C@@H]1COC(=N)N1 307390770 346011706 /nfs/dbraw/zinc/01/17/06/346011706.db2.gz UEVJDYMBCXOFHC-BYPYZUCNSA-N 0 0 184.224 0.233 10 0 ACAERN Cc1nnsc1[C@H]1COC(=N)N1 307390771 346011712 /nfs/dbraw/zinc/01/17/12/346011712.db2.gz UEVJDYMBCXOFHC-SCSAIBSYSA-N 0 0 184.224 0.233 10 0 ACAERN Cn1ccc(C2=NNC(=N)CC2)n1 307390772 346011717 /nfs/dbraw/zinc/01/17/17/346011717.db2.gz UEYDTJDPPFUBNF-UHFFFAOYSA-N 0 0 177.211 0.275 10 0 ACAERN Cc1cc(NC(=O)[C@H](C)[NH3+])sn1 307392346 346012732 /nfs/dbraw/zinc/01/27/32/346012732.db2.gz YGSKPVWFRNKZNL-YFKPBYRVSA-N 0 0 185.252 0.737 10 0 ACAERN Cn1nccc1[C@H](N)c1ccsn1 307409414 346025543 /nfs/dbraw/zinc/02/55/43/346025543.db2.gz DNCRJSTVRBZEMN-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@@H](C(N)=O)N1CC[C@@H](C)[C@H](F)C1 307410248 346026286 /nfs/dbraw/zinc/02/62/86/346026286.db2.gz OHUJDWQIFANHGH-GJMOJQLCSA-N 0 0 188.246 0.540 10 0 ACAERN OCC[C@H]1CCCN1c1cccnn1 307411070 346026698 /nfs/dbraw/zinc/02/66/98/346026698.db2.gz PHOROCMFFHSBTB-SECBINFHSA-N 0 0 193.250 0.828 10 0 ACAERN OC[C@H]1C[C@H]1Nc1cncc(Cl)n1 307412297 346027222 /nfs/dbraw/zinc/02/72/22/346027222.db2.gz GPXLTLSQVNHNDE-PHDIDXHHSA-N 0 0 199.641 0.923 10 0 ACAERN C[C@@H]1N[C@]2(C[C@@H](C)[C@H]2C)C(=O)NC1=O 307412352 346027772 /nfs/dbraw/zinc/02/77/72/346027772.db2.gz QYDIYGUSSHHBHL-JQCUSGDOSA-N 0 0 196.250 0.036 10 0 ACAERN C[C@@H]1N[C@]2(C[C@@H](C)[C@@H]2C)C(=O)NC1=O 307412353 346027775 /nfs/dbraw/zinc/02/77/75/346027775.db2.gz QYDIYGUSSHHBHL-NUMRIWBASA-N 0 0 196.250 0.036 10 0 ACAERN C[C@@H]1N[C@]2(C[C@H](C)[C@@H]2C)C(=O)NC1=O 307412354 346027781 /nfs/dbraw/zinc/02/77/81/346027781.db2.gz QYDIYGUSSHHBHL-QFNGTQGLSA-N 0 0 196.250 0.036 10 0 ACAERN C[C@@](O)(Cn1cncn1)C(F)(F)F 307416714 346029922 /nfs/dbraw/zinc/02/99/22/346029922.db2.gz VYRDMDOLXCLWTI-RXMQYKEDSA-N 0 0 195.144 0.591 10 0 ACAERN Cc1nn(C)cc1C(=O)C(C)(C)O 307417310 346030594 /nfs/dbraw/zinc/03/05/94/346030594.db2.gz KAIUWUMOQFQFHW-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN CCNc1cccnc1C(N)=O 307421711 346032007 /nfs/dbraw/zinc/03/20/07/346032007.db2.gz MSDFJMNRBRRJPM-UHFFFAOYSA-N 0 0 165.196 0.612 10 0 ACAERN CO[C@@H](C)[C@H](N)C(F)F 307405497 346022297 /nfs/dbraw/zinc/02/22/97/346022297.db2.gz FBJWEMDHNPRDTN-IMJSIDKUSA-N 0 0 139.145 0.614 10 0 ACAERN Cn1ncc(-c2ccc(=S)[nH]n2)n1 307405322 346022299 /nfs/dbraw/zinc/02/22/99/346022299.db2.gz JWCHYHKMVURNPZ-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN C[C@H](Nc1ccnc(N)n1)[C@@H](C)O 307405106 346022311 /nfs/dbraw/zinc/02/23/11/346022311.db2.gz CUZSQSITQOJGRR-NTSWFWBYSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ccnc(N)n1 307405110 346022314 /nfs/dbraw/zinc/02/23/14/346022314.db2.gz CUZSQSITQOJGRR-WDSKDSINSA-N 0 0 182.227 0.240 10 0 ACAERN COC(C)(C)C1CC(=O)NC(=O)C1 307405757 346022328 /nfs/dbraw/zinc/02/23/28/346022328.db2.gz LXSWOJZFGXCXMS-UHFFFAOYSA-N 0 0 185.223 0.464 10 0 ACAERN CO[C@H](C)[C@@H](N)C(F)F 307405501 346022551 /nfs/dbraw/zinc/02/25/51/346022551.db2.gz FBJWEMDHNPRDTN-QWWZWVQMSA-N 0 0 139.145 0.614 10 0 ACAERN COc1cc(NN)sn1 307442177 346042835 /nfs/dbraw/zinc/04/28/35/346042835.db2.gz AAJVHZGLYBCXAF-UHFFFAOYSA-N 0 0 145.187 0.437 10 0 ACAERN O[C@@]1(c2ccsn2)CCOC1 307443692 346043598 /nfs/dbraw/zinc/04/35/98/346043598.db2.gz UPJVJYLDTMSEDX-ZETCQYMHSA-N 0 0 171.221 0.751 10 0 ACAERN CC(C)[S@](=O)N1Cc2c[nH]nc2C1 307447204 346046048 /nfs/dbraw/zinc/04/60/48/346046048.db2.gz PVDPXTGZHZCACE-ZDUSSCGKSA-N 0 0 199.279 0.797 10 0 ACAERN CC(=O)[C@H]1C[C@H]1c1cn(C)nn1 307448300 346046625 /nfs/dbraw/zinc/04/66/25/346046625.db2.gz QIMBBHLSRMCOFB-RNFRBKRXSA-N 0 0 165.196 0.508 10 0 ACAERN CNC(=O)c1nc(C)c(C)nc1C 307449747 346047143 /nfs/dbraw/zinc/04/71/43/346047143.db2.gz BJXZIHOQYLIUBA-UHFFFAOYSA-N 0 0 179.223 0.761 10 0 ACAERN C[C@H]1CCO[C@@H]1C(=O)N1CCCN1 307454569 346050600 /nfs/dbraw/zinc/05/06/00/346050600.db2.gz XTWHOFSFHOJGGT-YUMQZZPRSA-N 0 0 184.239 0.148 10 0 ACAERN C[N@@H+]1CCC[C@@H](n2cnc(N)n2)C1 307459384 346053160 /nfs/dbraw/zinc/05/31/60/346053160.db2.gz ALASWBYKQAHMEY-SSDOTTSWSA-N 0 0 181.243 0.127 10 0 ACAERN Nc1cc(C(=O)N2CCC2)ccn1 307459627 346053834 /nfs/dbraw/zinc/05/38/34/346053834.db2.gz CJFCAHOCQWSBTM-UHFFFAOYSA-N 0 0 177.207 0.510 10 0 ACAERN CNc1cnc(C(=O)N2CCC2)cn1 307466012 346057633 /nfs/dbraw/zinc/05/76/33/346057633.db2.gz NFLQALRBNDIFLP-UHFFFAOYSA-N 0 0 192.222 0.364 10 0 ACAERN C[C@@H]1CCC[C@H]1[NH2+][C@H]1CO[N-]C1=O 307438219 346040177 /nfs/dbraw/zinc/04/01/77/346040177.db2.gz RNFFBHYBQXFNPF-PRJMDXOYSA-N 0 0 184.239 0.195 10 0 ACAERN CC[C@@H]1N[C@](C)(CC)C(=O)NC1=O 307440175 346041192 /nfs/dbraw/zinc/04/11/92/346041192.db2.gz XQUFKDKBZWOIPI-IMTBSYHQSA-N 0 0 184.239 0.180 10 0 ACAERN C[C@@H]1COCC[C@H]1C(=O)N(C)C#N 307439994 346041312 /nfs/dbraw/zinc/04/13/12/346041312.db2.gz XNXXPQHLLSOGEQ-HTQZYQBOSA-N 0 0 182.223 0.598 10 0 ACAERN O[C@@H]1CCC[C@@H]1Nc1ncns1 307472315 346061079 /nfs/dbraw/zinc/06/10/79/346061079.db2.gz QHZRBZXTWDAUON-NTSWFWBYSA-N 0 0 185.252 0.863 10 0 ACAERN COCCn1c(N)nc2ccncc21 307473403 346061710 /nfs/dbraw/zinc/06/17/10/346061710.db2.gz VJFWLAFLKQVWLS-UHFFFAOYSA-N 0 0 192.222 0.660 10 0 ACAERN C[C@@H](Nc1nnnn1C)C(C)(F)F 307474135 346062048 /nfs/dbraw/zinc/06/20/48/346062048.db2.gz IYZMRFRDAZDBBP-SCSAIBSYSA-N 0 0 191.185 0.666 10 0 ACAERN C[C@@H]1C[NH2+]C[C@]1(F)C(=O)[O-] 307474079 346062252 /nfs/dbraw/zinc/06/22/52/346062252.db2.gz SCTIWSNGDOOGRD-INEUFUBQSA-N 0 0 147.149 0.019 10 0 ACAERN OCC1N=NC(=S)N1CCF 307473723 346062254 /nfs/dbraw/zinc/06/22/54/346062254.db2.gz HZRDCYBRQOETOO-UHFFFAOYSA-N 0 0 177.204 0.029 10 0 ACAERN C[C@@H]1C[NH2+]C[C@@]1(F)C(=O)[O-] 307474082 346062309 /nfs/dbraw/zinc/06/23/09/346062309.db2.gz SCTIWSNGDOOGRD-XINAWCOVSA-N 0 0 147.149 0.019 10 0 ACAERN Cc1noc(C(F)(F)CN)n1 307476502 346063617 /nfs/dbraw/zinc/06/36/17/346063617.db2.gz CMLSDLMJKFONMH-UHFFFAOYSA-N 0 0 163.127 0.429 10 0 ACAERN Cc1cnn(C)c1[C@H]1CNC(=O)C1 307477976 346064715 /nfs/dbraw/zinc/06/47/15/346064715.db2.gz MRZAZUHCLQQMHQ-SSDOTTSWSA-N 0 0 179.223 0.332 10 0 ACAERN Cn1cnnc1[C@@H](N)C(C)(F)F 307481006 346066280 /nfs/dbraw/zinc/06/62/80/346066280.db2.gz KQXXUXHLCWSWGJ-SCSAIBSYSA-N 0 0 176.170 0.470 10 0 ACAERN CN1CC(=O)N[C@]1(C)c1ccco1 307481128 346066512 /nfs/dbraw/zinc/06/65/12/346066512.db2.gz XSVQFTYBXJNUST-VIFPVBQESA-N 0 0 180.207 0.514 10 0 ACAERN CC1(C)CC(N2CNCC2=O)C1 307482736 346067383 /nfs/dbraw/zinc/06/73/83/346067383.db2.gz RSWSENDRYUUVCS-UHFFFAOYSA-N 0 0 168.240 0.564 10 0 ACAERN CN(C)n1c(=S)[nH]c2ccncc21 307485891 346069240 /nfs/dbraw/zinc/06/92/40/346069240.db2.gz BTCVVYRXLAGTCM-UHFFFAOYSA-N 0 0 194.263 0.918 10 0 ACAERN CCCC1(C(=O)[O-])C[NH2+]C1 307487579 346069648 /nfs/dbraw/zinc/06/96/48/346069648.db2.gz DBLYEBKMLVWABU-UHFFFAOYSA-N 0 0 143.186 0.461 10 0 ACAERN Cc1nccn1C[C@H](C)NN 307487172 346069666 /nfs/dbraw/zinc/06/96/66/346069666.db2.gz VPWJQMGMKHRDTN-LURJTMIESA-N 0 0 154.217 0.043 10 0 ACAERN C[C@@H]1CC[C@@H]1Nc1nc[nH]c(=O)c1N 307487874 346070168 /nfs/dbraw/zinc/07/01/68/346070168.db2.gz CUGBVISFYSPLOQ-RITPCOANSA-N 0 0 194.238 0.975 10 0 ACAERN C[C@@H]1CN[C@@H](c2cnnn2C)SC1 307468077 346058833 /nfs/dbraw/zinc/05/88/33/346058833.db2.gz QMTNZVAYFJMNFQ-HTRCEHHLSA-N 0 0 198.295 0.786 10 0 ACAERN C[C@@H]1CN[C@H](c2cnnn2C)SC1 307468079 346058988 /nfs/dbraw/zinc/05/89/88/346058988.db2.gz QMTNZVAYFJMNFQ-SVRRBLITSA-N 0 0 198.295 0.786 10 0 ACAERN CCn1cnc(C(=O)c2ncc[nH]2)c1 307489633 346071210 /nfs/dbraw/zinc/07/12/10/346071210.db2.gz FGOWTGOOVHOUQL-UHFFFAOYSA-N 0 0 190.206 0.857 10 0 ACAERN O[C@@H](c1nc[nH]n1)c1ccns1 307497742 346075406 /nfs/dbraw/zinc/07/54/06/346075406.db2.gz KKNWOJHZZCPXDD-RXMQYKEDSA-N 0 0 182.208 0.343 10 0 ACAERN O=C1CCN(C(=O)[C@@H]2CCCS2)C1 307499265 346076509 /nfs/dbraw/zinc/07/65/09/346076509.db2.gz LQGWCWHCCRFCHA-QMMMGPOBSA-N 0 0 199.275 0.683 10 0 ACAERN CCN(C)C(=O)N1Cc2c[nH]nc2C1 307500917 346077555 /nfs/dbraw/zinc/07/75/55/346077555.db2.gz HZGOXVDVCIRNDN-UHFFFAOYSA-N 0 0 194.238 0.797 10 0 ACAERN C[C@@H]([C@H]1CC1(C)C)n1nnnc1N 307503474 346078255 /nfs/dbraw/zinc/07/82/55/346078255.db2.gz OTEBSVCVQQDJIS-NTSWFWBYSA-N 0 0 181.243 0.862 10 0 ACAERN Cc1cc(C[NH2+][C@@H]2CCC[C@@H]2O)[nH]n1 307503250 346078283 /nfs/dbraw/zinc/07/82/83/346078283.db2.gz VYPRPLREFVVCMB-ZJUUUORDSA-N 0 0 195.266 0.721 10 0 ACAERN Cc1cc(C[NH2+][C@H]2CCC[C@H]2O)[nH]n1 307503248 346078288 /nfs/dbraw/zinc/07/82/88/346078288.db2.gz VYPRPLREFVVCMB-VHSXEESVSA-N 0 0 195.266 0.721 10 0 ACAERN C[C@@H]([C@@H]1CC1(C)C)n1nnnc1N 307503477 346078301 /nfs/dbraw/zinc/07/83/01/346078301.db2.gz OTEBSVCVQQDJIS-WDSKDSINSA-N 0 0 181.243 0.862 10 0 ACAERN C[C@H]1[C@H](C)C[C@]1([NH3+])C(=O)[O-] 307503437 346078319 /nfs/dbraw/zinc/07/83/19/346078319.db2.gz OPJPEWHCWINVMM-JCGDXUMPSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H]1C[N@H+](C)CC[C@@H]1[C@H](F)C(=O)[O-] 307504472 346078848 /nfs/dbraw/zinc/07/88/48/346078848.db2.gz WSGYQWUPKKWOBD-CSMHCCOUSA-N 0 0 189.230 0.997 10 0 ACAERN CC[C@H](NN)c1coc(C)n1 307504152 346078850 /nfs/dbraw/zinc/07/88/50/346078850.db2.gz PEZFHELISQCRBQ-LURJTMIESA-N 0 0 155.201 0.897 10 0 ACAERN C[C@@H]1C[N@H+](C)CC[C@H]1[C@H](F)C(=O)[O-] 307504475 346078853 /nfs/dbraw/zinc/07/88/53/346078853.db2.gz WSGYQWUPKKWOBD-PRJMDXOYSA-N 0 0 189.230 0.997 10 0 ACAERN Cn1nnc(-c2cnc(C=O)s2)n1 307504480 346078856 /nfs/dbraw/zinc/07/88/56/346078856.db2.gz KLENGFREGJJYFR-UHFFFAOYSA-N 0 0 195.207 0.146 10 0 ACAERN C[C@H]1CCN(c2n[nH]c(N)n2)[C@H]1C 307504861 346079440 /nfs/dbraw/zinc/07/94/40/346079440.db2.gz KRFBDZBRAOZVRT-WDSKDSINSA-N 0 0 181.243 0.622 10 0 ACAERN [NH3+][C@H](CC(F)(F)F)c1n[nH]c(=O)[n-]1 307507157 346080520 /nfs/dbraw/zinc/08/05/20/346080520.db2.gz YZWNHAXGTGGFDX-UWTATZPHSA-N 0 0 196.132 0.050 10 0 ACAERN Cc1cocc1[C@@H](N)c1nc[nH]n1 307507612 346080984 /nfs/dbraw/zinc/08/09/84/346080984.db2.gz SWCKLKDJESFXDF-SSDOTTSWSA-N 0 0 178.195 0.754 10 0 ACAERN C[C@H]1C[C@@H](Nc2n[nH]c(N)n2)CS1 307507578 346081009 /nfs/dbraw/zinc/08/10/09/346081009.db2.gz STFVNZBSHXAYKA-CRCLSJGQSA-N 0 0 199.283 0.693 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cocn1 307507205 346081013 /nfs/dbraw/zinc/08/10/13/346081013.db2.gz ZFAWXDGAXCUTAN-PHDIDXHHSA-N 0 0 166.180 0.813 10 0 ACAERN O=c1cnccn1C[C@H]1CCCCO1 307508125 346081025 /nfs/dbraw/zinc/08/10/25/346081025.db2.gz ACLBHYPJTRRNFU-SECBINFHSA-N 0 0 194.234 0.812 10 0 ACAERN Cc1ccoc1[C@H](N)c1cnn(C)n1 307509018 346081942 /nfs/dbraw/zinc/08/19/42/346081942.db2.gz BZUICVXVPIYPIG-MRVPVSSYSA-N 0 0 192.222 0.765 10 0 ACAERN CCNC(=O)N1CC[C@@H](O)C[C@H]1C 307511629 346083062 /nfs/dbraw/zinc/08/30/62/346083062.db2.gz DKBIFPIXNNLBAC-HTQZYQBOSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@@H]1C[C@@H](n2nnnc2N)CS1 307511748 346083160 /nfs/dbraw/zinc/08/31/60/346083160.db2.gz XJKLXTAOMSSPPA-RFZPGFLSSA-N 0 0 185.256 0.322 10 0 ACAERN Cn1cc(-c2cc[nH]c(=S)n2)nn1 307514473 346084537 /nfs/dbraw/zinc/08/45/37/346084537.db2.gz OPCAJHNAJSDZLB-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN O[C@H]1COC[C@@H]1Sc1ncc[nH]1 307514116 346084556 /nfs/dbraw/zinc/08/45/56/346084556.db2.gz RDDGAETUMLOJRZ-WDSKDSINSA-N 0 0 186.236 0.262 10 0 ACAERN O[C@H]1COC[C@H]1Sc1ncc[nH]1 307514112 346084598 /nfs/dbraw/zinc/08/45/98/346084598.db2.gz RDDGAETUMLOJRZ-NTSWFWBYSA-N 0 0 186.236 0.262 10 0 ACAERN CNc1nnc([S@@](C)=O)s1 307514402 346084713 /nfs/dbraw/zinc/08/47/13/346084713.db2.gz OJQQIQAPMMOTIS-SNVBAGLBSA-N 0 0 177.254 0.317 10 0 ACAERN Cc1noc(C)c1CN1C[C@H](O)CO1 307514664 346085132 /nfs/dbraw/zinc/08/51/32/346085132.db2.gz RKUGCJJEFMMEOE-QMMMGPOBSA-N 0 0 198.222 0.400 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)C[C@@H]2C(N)=O 307515168 346085196 /nfs/dbraw/zinc/08/51/96/346085196.db2.gz UKDNYAUZKBIEDJ-ZXFLCMHBSA-N 0 0 169.224 0.677 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)C[C@H]2C(N)=O 307515163 346085199 /nfs/dbraw/zinc/08/51/99/346085199.db2.gz UKDNYAUZKBIEDJ-BKPPORCPSA-N 0 0 169.224 0.677 10 0 ACAERN Cn1nncc1NCCC(C)(C)O 307514610 346085219 /nfs/dbraw/zinc/08/52/19/346085219.db2.gz DDCCYRNLFXTERN-UHFFFAOYSA-N 0 0 184.243 0.388 10 0 ACAERN O=C1[C@@H]2CCCC2=NN1[C@@H]1CCOC1 307516661 346086185 /nfs/dbraw/zinc/08/61/85/346086185.db2.gz HKBLAUMLXZGBDT-HTQZYQBOSA-N 0 0 194.234 0.774 10 0 ACAERN C[C@@H]1CC[C@]12C(N)=NC(=O)N2C 307517411 346086852 /nfs/dbraw/zinc/08/68/52/346086852.db2.gz JCKQCEBBOSJZAM-SVGQVSJJSA-N 0 0 167.212 0.578 10 0 ACAERN CC(=O)N[C@H](C)C(F)F 307506702 346080385 /nfs/dbraw/zinc/08/03/85/346080385.db2.gz LXFZONGTUDPSTA-GSVOUGTGSA-N 0 0 137.129 0.776 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)[C@H]1CSCN1 307531334 346095067 /nfs/dbraw/zinc/09/50/67/346095067.db2.gz XAYBPEHOJNWNRG-LYFYHCNISA-N 0 0 186.280 0.174 10 0 ACAERN NNc1cccc(C(=O)NCCF)n1 307534498 346097078 /nfs/dbraw/zinc/09/70/78/346097078.db2.gz QGARDMNQSSALBL-UHFFFAOYSA-N 0 0 198.201 0.067 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12NCCNC2=O 307536464 346098052 /nfs/dbraw/zinc/09/80/52/346098052.db2.gz ISOJUCSLTYSXJF-BKPPORCPSA-N 0 0 168.240 0.121 10 0 ACAERN C[C@@H]1C[C@]2(NCCNC2=O)[C@@H]1C 307536462 346098064 /nfs/dbraw/zinc/09/80/64/346098064.db2.gz ISOJUCSLTYSXJF-BHNWBGBOSA-N 0 0 168.240 0.121 10 0 ACAERN OC[C@H]1CCCN(c2cn[nH]c2)C1 307535935 346098069 /nfs/dbraw/zinc/09/80/69/346098069.db2.gz NVYDOAQSAVNNLF-QMMMGPOBSA-N 0 0 181.239 0.618 10 0 ACAERN NS(=O)(=O)Cc1sccc1F 307536510 346098080 /nfs/dbraw/zinc/09/80/80/346098080.db2.gz LDYGSWDNHUZBML-UHFFFAOYSA-N 0 0 195.240 0.676 10 0 ACAERN Clc1n[nH]c(Cn2cncn2)n1 307536241 346098084 /nfs/dbraw/zinc/09/80/84/346098084.db2.gz SNOPWWVIRBPKBZ-UHFFFAOYSA-N 0 0 184.590 0.098 10 0 ACAERN OC[C@@H]1CCCN(c2cn[nH]c2)C1 307535934 346098102 /nfs/dbraw/zinc/09/81/02/346098102.db2.gz NVYDOAQSAVNNLF-MRVPVSSYSA-N 0 0 181.239 0.618 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12NCCNC2=O 307536466 346098103 /nfs/dbraw/zinc/09/81/03/346098103.db2.gz ISOJUCSLTYSXJF-FJXKBIBVSA-N 0 0 168.240 0.121 10 0 ACAERN Cn1ccc([C@@H](N)c2ccc[nH]2)n1 307536147 346098111 /nfs/dbraw/zinc/09/81/11/346098111.db2.gz PPNZPGSALPNXEB-VIFPVBQESA-N 0 0 176.223 0.796 10 0 ACAERN Cn1ccc([C@H](N)c2ccc[nH]2)n1 307536146 346098125 /nfs/dbraw/zinc/09/81/25/346098125.db2.gz PPNZPGSALPNXEB-SECBINFHSA-N 0 0 176.223 0.796 10 0 ACAERN CC[C@H]1CC[C@H]([NH3+])[C@H]1C(=O)[O-] 307537191 346098557 /nfs/dbraw/zinc/09/85/57/346098557.db2.gz JDZFQVPXZPECRI-ACZMJKKPSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@]1(NC(=O)[C@@H]2CCO2)CCOC1 307519738 346088182 /nfs/dbraw/zinc/08/81/82/346088182.db2.gz OHKHIFMEXWGJEO-CBAPKCEASA-N 0 0 185.223 0.071 10 0 ACAERN O=C1CC[C@H](C[N@@H+]2CC[C@H]3C[C@H]32)N1 307520637 346089290 /nfs/dbraw/zinc/08/92/90/346089290.db2.gz RHHWSDUJXRHVIJ-DJLDLDEBSA-N 0 0 180.251 0.359 10 0 ACAERN CC(C)(F)C(=O)NC1COC1 307541712 346101225 /nfs/dbraw/zinc/10/12/25/346101225.db2.gz OPILOFJVEJMMED-UHFFFAOYSA-N 0 0 161.176 0.250 10 0 ACAERN C[N@@H+]1CC[C@H](Oc2nccnc2N)C1 307541752 346101427 /nfs/dbraw/zinc/10/14/27/346101427.db2.gz YETDSEWEQONLTJ-ZETCQYMHSA-N 0 0 194.238 0.142 10 0 ACAERN C[C@H]1C[C@H]1c1nc(CO)cc(=O)[nH]1 307542305 346101836 /nfs/dbraw/zinc/10/18/36/346101836.db2.gz TWDVDQJVZCLXTG-CAHLUQPWSA-N 0 0 180.207 0.798 10 0 ACAERN Cn1ccc([C@@H](NN)c2ccc[nH]2)n1 307542115 346102078 /nfs/dbraw/zinc/10/20/78/346102078.db2.gz YQEGMNKPFSFDRC-VIFPVBQESA-N 0 0 191.238 0.301 10 0 ACAERN C[C@@H]1C(=O)N(C[C@H]2CO2)[C@@H](C)[C@@H]1C 307550512 346107284 /nfs/dbraw/zinc/10/72/84/346107284.db2.gz XTXUBUDRWQLYSZ-XGEHTFHBSA-N 0 0 183.251 0.888 10 0 ACAERN CC1(C)SC[C@@H]1N1CNCC1=O 307556049 346110405 /nfs/dbraw/zinc/11/04/05/346110405.db2.gz YRUDWCDEECKUHJ-LURJTMIESA-N 0 0 186.280 0.270 10 0 ACAERN CCC1(CC)CNC(=O)CO1 307556251 346110586 /nfs/dbraw/zinc/11/05/86/346110586.db2.gz OEULAQMXFKYNQI-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN C[C@@H]1C[C@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307556500 346111095 /nfs/dbraw/zinc/11/10/95/346111095.db2.gz YZOOPPDCDDETIO-DIZYNNQWSA-N 0 0 171.196 0.040 10 0 ACAERN Nc1ncn(Cc2ccoc2)n1 307558178 346111623 /nfs/dbraw/zinc/11/16/23/346111623.db2.gz CTMISCDAAVGUER-UHFFFAOYSA-N 0 0 164.168 0.502 10 0 ACAERN C[C@H]1CCC[C@]1(O)Cn1cc[nH]c1=O 307557765 346111626 /nfs/dbraw/zinc/11/16/26/346111626.db2.gz LLZGGKKHLFKRST-WPRPVWTQSA-N 0 0 196.250 0.728 10 0 ACAERN CC(C)OC(=O)[C@H](O)C1CC1 307557799 346111688 /nfs/dbraw/zinc/11/16/88/346111688.db2.gz CDMIPMMWVKADKV-SSDOTTSWSA-N 0 0 158.197 0.709 10 0 ACAERN COCC(=O)N[C@H]1COCC1(C)C 307561965 346114070 /nfs/dbraw/zinc/11/40/70/346114070.db2.gz JXRCQAUABGXVQK-ZETCQYMHSA-N 0 0 187.239 0.174 10 0 ACAERN O=C1NCC[C@H]1Cc1csnn1 307539083 346099527 /nfs/dbraw/zinc/09/95/27/346099527.db2.gz XJGAAWIBPVXYIO-YFKPBYRVSA-N 0 0 183.236 0.217 10 0 ACAERN C[C@@H]1CC(c2cnnn2C)=C[C@@H](O)C1 307540131 346100205 /nfs/dbraw/zinc/10/02/05/346100205.db2.gz VMKFWBLIXBAQTA-APPZFPTMSA-N 0 0 193.250 0.989 10 0 ACAERN Cn1nnc([C@H](N)[C@@H]2CCCS2)n1 307570753 346119905 /nfs/dbraw/zinc/11/99/05/346119905.db2.gz BCNUSPKVZZYJDR-NTSWFWBYSA-N 0 0 199.283 0.106 10 0 ACAERN C[C@H](Nc1cnc(N)cn1)[C@@H](C)O 307574594 346122744 /nfs/dbraw/zinc/12/27/44/346122744.db2.gz CSVDNNBUWXEMSL-NTSWFWBYSA-N 0 0 182.227 0.240 10 0 ACAERN CC1(C)C[C@H]1[C@]1(C)NC(=N)NC1=O 307575143 346123211 /nfs/dbraw/zinc/12/32/11/346123211.db2.gz JFKYVVGWSPGFLZ-ANLVUFKYSA-N 0 0 181.239 0.236 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]1(C)[C@H]1CCOC1 307575244 346123354 /nfs/dbraw/zinc/12/33/54/346123354.db2.gz JOLAJBJJHZAZHU-KHQFGBGNSA-N 0 0 183.251 0.795 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1ccc(=O)[nH]n1 307578646 346125341 /nfs/dbraw/zinc/12/53/41/346125341.db2.gz NZWUTDUKQXHUTI-BQBZGAKWSA-N 0 0 179.223 0.980 10 0 ACAERN O=C1N[C@H](c2csnn2)C12CCC2 307579131 346125722 /nfs/dbraw/zinc/12/57/22/346125722.db2.gz OXGYGPHNPRRVFM-ZCFIWIBFSA-N 0 0 195.247 0.879 10 0 ACAERN C[C@H](c1ncon1)N1CN=NC1=S 307580811 346126673 /nfs/dbraw/zinc/12/66/73/346126673.db2.gz YVXLXBIUQSKSEU-SCSAIBSYSA-N 0 0 197.223 0.559 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@H]1c1csnn1 307580478 346126674 /nfs/dbraw/zinc/12/66/74/346126674.db2.gz XKSIWNIZWJRUHX-WDSKDSINSA-N 0 0 197.263 0.920 10 0 ACAERN CC[C@@H]1NC(=O)C[C@H]1c1csnn1 307580477 346126686 /nfs/dbraw/zinc/12/66/86/346126686.db2.gz XKSIWNIZWJRUHX-RITPCOANSA-N 0 0 197.263 0.920 10 0 ACAERN CSCN1C(=O)N[C@H](C)C1=O 307581157 346126688 /nfs/dbraw/zinc/12/66/88/346126688.db2.gz FLFYVKXUGUNLJV-SCSAIBSYSA-N 0 0 174.225 0.247 10 0 ACAERN C[C@@H](c1ncon1)N1CN=NC1=S 307580810 346126694 /nfs/dbraw/zinc/12/66/94/346126694.db2.gz YVXLXBIUQSKSEU-BYPYZUCNSA-N 0 0 197.223 0.559 10 0 ACAERN CC[C@]1(n2cnc(N)n2)CCOC1 307580485 346126750 /nfs/dbraw/zinc/12/67/50/346126750.db2.gz XMICCIFPMVIANA-QMMMGPOBSA-N 0 0 182.227 0.386 10 0 ACAERN Nc1ncn(CO[C@H]2CCCOC2)n1 307582220 346127294 /nfs/dbraw/zinc/12/72/94/346127294.db2.gz UJTBTHUTHMAQEE-ZETCQYMHSA-N 0 0 198.226 0.013 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1csc(=O)[nH]1 307581955 346127307 /nfs/dbraw/zinc/12/73/07/346127307.db2.gz TURNPXVKDREIBI-WHFBIAKZSA-N 0 0 198.247 0.575 10 0 ACAERN CC(C)[C@H](C)[C@@H]1NC(=N)NC1=O 307590399 346133106 /nfs/dbraw/zinc/13/31/06/346133106.db2.gz BMCWHGIUMFFCSR-WDSKDSINSA-N 0 0 169.228 0.092 10 0 ACAERN Nc1ncc2c(n1)[C@H]1C[C@H]1C2 307593273 346134699 /nfs/dbraw/zinc/13/46/99/346134699.db2.gz HBFRWLMFLZSHQY-XINAWCOVSA-N 0 0 147.181 0.718 10 0 ACAERN Cc1ccoc1Cn1cnc(N)n1 307593047 346134702 /nfs/dbraw/zinc/13/47/02/346134702.db2.gz ILXMQHUCIBHVMU-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN Nc1ccc(-c2ccncn2)nn1 307595217 346135813 /nfs/dbraw/zinc/13/58/13/346135813.db2.gz LAQDVDLUMSUKFN-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN C[C@@H](C(F)F)n1nnnc1N 307599364 346138583 /nfs/dbraw/zinc/13/85/83/346138583.db2.gz QBEDOIAOXLTKLI-REOHCLBHSA-N 0 0 163.131 0.081 10 0 ACAERN Cc1nnsc1[C@H]1CC(=O)N1 307599712 346139173 /nfs/dbraw/zinc/13/91/73/346139173.db2.gz RKDOXTLZIOOAPE-SCSAIBSYSA-N 0 0 169.209 0.408 10 0 ACAERN C[C@@H]1C[C@@H](N2CCC(=O)C2)[C@@H](C)O1 307601625 346140212 /nfs/dbraw/zinc/14/02/12/346140212.db2.gz VCSSUHMADLDLSJ-NQMVMOMDSA-N 0 0 183.251 0.827 10 0 ACAERN CC[C@H]1C[C@@H]1C(=O)NC 307602145 346140221 /nfs/dbraw/zinc/14/02/21/346140221.db2.gz SYMGDOSNGGESGB-WDSKDSINSA-N 0 0 127.187 0.779 10 0 ACAERN Cn1cc([C@@H](O)Cn2cccn2)cn1 307601814 346140223 /nfs/dbraw/zinc/14/02/23/346140223.db2.gz SOUHRXJIKVDFMM-VIFPVBQESA-N 0 0 192.222 0.350 10 0 ACAERN CN(C)C(C)(C)c1noc(N)n1 307587503 346131006 /nfs/dbraw/zinc/13/10/06/346131006.db2.gz UINDTMKXKVWGGN-UHFFFAOYSA-N 0 0 170.216 0.449 10 0 ACAERN CC(C)N(C)C(=O)CC(N)=S 26515918 207351962 /nfs/dbraw/zinc/35/19/62/207351962.db2.gz XINCHBMCTDXLCX-UHFFFAOYSA-N 0 0 174.269 0.529 10 0 ACAERN NC(=S)CC(=O)Nc1ccccn1 26516581 207351967 /nfs/dbraw/zinc/35/19/67/207351967.db2.gz VTHRXTRFKZMVIX-UHFFFAOYSA-N 0 0 195.247 0.696 10 0 ACAERN Cn1cc(N)c(C(=O)OC(C)(C)C)n1 83744972 207354059 /nfs/dbraw/zinc/35/40/59/207354059.db2.gz IERDDJHBHZFQMR-UHFFFAOYSA-N 0 0 197.238 0.958 10 0 ACAERN NC1=CCCS1 100047345 207354730 /nfs/dbraw/zinc/35/47/30/207354730.db2.gz MCQHSKFXMRIMJX-UHFFFAOYSA-N 0 0 101.174 0.923 10 0 ACAERN S=C1N=NCN1Cc1cnns1 307640863 346163270 /nfs/dbraw/zinc/16/32/70/346163270.db2.gz HWBZTLWHKMUJOC-UHFFFAOYSA-N 0 0 199.264 0.467 10 0 ACAERN O=C(Nc1ccno1)c1cc[nH]n1 307643434 346164117 /nfs/dbraw/zinc/16/41/17/346164117.db2.gz LSQQXRFAJVYNBS-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN C[C@]1(CNN)C[C@H]1F 307643673 346164864 /nfs/dbraw/zinc/16/48/64/346164864.db2.gz MEDWTDDLFXCVRH-RFZPGFLSSA-N 0 0 118.155 0.198 10 0 ACAERN Nc1nsc(-c2ccncn2)n1 307647057 346165746 /nfs/dbraw/zinc/16/57/46/346165746.db2.gz DFPABNSZJZZZQW-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN O[C@@H]1CC[C@H](Nc2cccnn2)C1 307615416 346148551 /nfs/dbraw/zinc/14/85/51/346148551.db2.gz MJOAZVVLABXHAB-JGVFFNPUSA-N 0 0 179.223 0.802 10 0 ACAERN NC(=O)N1CCC(O)(C(F)F)CC1 307615004 346148608 /nfs/dbraw/zinc/14/86/08/346148608.db2.gz LWDFXQUXCUVURC-UHFFFAOYSA-N 0 0 194.181 0.157 10 0 ACAERN O=C(C1CC1)[C@@H]1[C@H]2COC[C@H]21 307615314 346148616 /nfs/dbraw/zinc/14/86/16/346148616.db2.gz OJZIKHGFDDLXTA-JIGDXULJSA-N 0 0 152.193 0.858 10 0 ACAERN C[S@](=O)Nc1cncc(Cl)n1 307615294 346148617 /nfs/dbraw/zinc/14/86/17/346148617.db2.gz OFMVYBWTVFJXEY-NSHDSACASA-N 0 0 191.643 0.835 10 0 ACAERN C[C@@H]1CC(=O)N([C@@H]2CCC[C@@H]2O)C1=O 307616031 346149175 /nfs/dbraw/zinc/14/91/75/346149175.db2.gz RMJVKDFQSYIXNS-PRJMDXOYSA-N 0 0 197.234 0.295 10 0 ACAERN CNC(=O)c1ccc(C)n(C)c1=O 307620718 346152278 /nfs/dbraw/zinc/15/22/78/346152278.db2.gz BCVVKDSWGRWVRI-UHFFFAOYSA-N 0 0 180.207 0.053 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cocn1 307656780 346168171 /nfs/dbraw/zinc/16/81/71/346168171.db2.gz ZFAWXDGAXCUTAN-RITPCOANSA-N 0 0 166.180 0.813 10 0 ACAERN C[C@H]1C[C@H](Sc2cn[nH]n2)C(=O)O1 307658576 346169100 /nfs/dbraw/zinc/16/91/00/346169100.db2.gz BKSLTSPYVNJIHT-WHFBIAKZSA-N 0 0 199.235 0.601 10 0 ACAERN CC(C)N1C(=O)CN[C@]1(C)C1CC1 307659399 346169782 /nfs/dbraw/zinc/16/97/82/346169782.db2.gz AYHPPIOHNOHDEV-JTQLQIEISA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)NC(=O)N[C@H]1CC[C@@H](O)C1 307662679 346170711 /nfs/dbraw/zinc/17/07/11/346170711.db2.gz HUABKGNRJAKFMG-JGVFFNPUSA-N 0 0 186.255 0.607 10 0 ACAERN CN1C[C@@H](n2cc[nH]c2=S)CC1=O 307665133 346171777 /nfs/dbraw/zinc/17/17/77/346171777.db2.gz ASEDYBJCQHEVSW-LURJTMIESA-N 0 0 197.263 0.575 10 0 ACAERN CC1(NC(=O)[C@H]2CC[C@@H](O)C2)CC1 307675459 346176957 /nfs/dbraw/zinc/17/69/57/346176957.db2.gz FTPRQQJRHWWSRJ-JGVFFNPUSA-N 0 0 183.251 0.816 10 0 ACAERN CNC(=O)CN1CCS[C@@H](C)C1 307675607 346176977 /nfs/dbraw/zinc/17/69/77/346176977.db2.gz DQWQFJOTUNPQDG-ZETCQYMHSA-N 0 0 188.296 0.170 10 0 ACAERN Cn1ncc(-c2nnc(Cl)o2)n1 307675505 346176981 /nfs/dbraw/zinc/17/69/81/346176981.db2.gz FZPHICNDEUINDU-UHFFFAOYSA-N 0 0 185.574 0.519 10 0 ACAERN CC1(NC(=O)[C@H]2CC[C@H](O)C2)CC1 307675468 346176982 /nfs/dbraw/zinc/17/69/82/346176982.db2.gz FTPRQQJRHWWSRJ-YUMQZZPRSA-N 0 0 183.251 0.816 10 0 ACAERN CON(C)C(=S)NC1CC1 307676073 346177006 /nfs/dbraw/zinc/17/70/06/346177006.db2.gz GQKRVHXKSYPING-UHFFFAOYSA-N 0 0 160.242 0.517 10 0 ACAERN C[C@H]1C[C@@](O)(c2cn(C)nn2)CS1 307677818 346177995 /nfs/dbraw/zinc/17/79/95/346177995.db2.gz MMOWRJMJHOCPDY-XPUUQOCRSA-N 0 0 199.279 0.528 10 0 ACAERN C[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]1C 307677196 346178048 /nfs/dbraw/zinc/17/80/48/346178048.db2.gz IOTKHCSPYYCYHG-XGEHTFHBSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1CCC[C@H]([C@H]2NCC(=O)N2)C1 307680682 346179400 /nfs/dbraw/zinc/17/94/00/346179400.db2.gz OXNYKOZZFFUSTB-WEDXCCLWSA-N 0 0 182.267 0.858 10 0 ACAERN CC[C@@H]1CCN1CC(=O)OC 307682487 346180341 /nfs/dbraw/zinc/18/03/41/346180341.db2.gz FHDRYQITELTKDI-SSDOTTSWSA-N 0 0 157.213 0.644 10 0 ACAERN C[C@]1(O)CCC[C@@H]1[C@@H]1CCNC1=O 307653693 346167360 /nfs/dbraw/zinc/16/73/60/346167360.db2.gz QBBMNJIBUWLQIY-XKSSXDPKSA-N 0 0 183.251 0.674 10 0 ACAERN CCNC(=O)c1c[nH]c(=S)[nH]1 307688431 346184275 /nfs/dbraw/zinc/18/42/75/346184275.db2.gz FKOKVGKMHRXTFB-UHFFFAOYSA-N 0 0 171.225 0.448 10 0 ACAERN C[C@H](CF)NC(=O)Nc1cn[nH]c1 307689753 346185699 /nfs/dbraw/zinc/18/56/99/346185699.db2.gz GYLYTWFRWNXMLL-RXMQYKEDSA-N 0 0 186.190 0.889 10 0 ACAERN COC(=N)c1cn(C)cn1 307690375 346185714 /nfs/dbraw/zinc/18/57/14/346185714.db2.gz HTCINLQJQXMBBD-UHFFFAOYSA-N 0 0 139.158 0.392 10 0 ACAERN CON(C)C(=O)Nc1cc(C)[nH]n1 307690734 346186258 /nfs/dbraw/zinc/18/62/58/346186258.db2.gz IAYNXGRWQJZZFV-UHFFFAOYSA-N 0 0 184.199 0.743 10 0 ACAERN Cc1ccnn1C[C@H]1CNC(=O)C1 307691597 346186622 /nfs/dbraw/zinc/18/66/22/346186622.db2.gz PKEIWGSULZOUAP-MRVPVSSYSA-N 0 0 179.223 0.328 10 0 ACAERN CN[C@]1(c2nc(C)no2)CCOC1 307692190 346186626 /nfs/dbraw/zinc/18/66/26/346186626.db2.gz RLZVZOBGNRPJED-MRVPVSSYSA-N 0 0 183.211 0.213 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)[C@H](C)O 307692478 346187264 /nfs/dbraw/zinc/18/72/64/346187264.db2.gz RORRSPSZNDYOBZ-XVMARJQXSA-N 0 0 157.213 0.282 10 0 ACAERN CC[C@@H]1CN(C(=O)NC)C[C@@H]1O 307693647 346187738 /nfs/dbraw/zinc/18/77/38/346187738.db2.gz XPYCNFLAUCWIQI-RQJHMYQMSA-N 0 0 172.228 0.029 10 0 ACAERN CC1CCC2(CC1)NCC(=O)N2C 307695911 346189387 /nfs/dbraw/zinc/18/93/87/346189387.db2.gz FXHAYVNLMVJFEJ-UHFFFAOYSA-N 0 0 182.267 0.954 10 0 ACAERN O=C1N[C@]2(CC[C@@H]3C[C@@H]32)CO1 307685067 346182690 /nfs/dbraw/zinc/18/26/90/346182690.db2.gz XOHQXXPBJBAKSM-GKROBHDKSA-N 0 0 153.181 0.895 10 0 ACAERN Cn1cc([C@@H](O)c2ccc[nH]2)cn1 307713138 346198504 /nfs/dbraw/zinc/19/85/04/346198504.db2.gz ZKJWNQOYRTZTAX-SECBINFHSA-N 0 0 177.207 0.830 10 0 ACAERN Cn1ncnc1[C@@H](O)[C@H]1CCCO1 307715720 346200000 /nfs/dbraw/zinc/20/00/00/346200000.db2.gz IPKHUHBXOJMZJA-RQJHMYQMSA-N 0 0 183.211 0.028 10 0 ACAERN CC1(C)C[C@@]2(CNC(=O)O2)CO1 307716790 346200252 /nfs/dbraw/zinc/20/02/52/346200252.db2.gz LLCBUIGIUGLLIY-MRVPVSSYSA-N 0 0 171.196 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189.222 0.822 10 0 ACAERN CN1CCCC[C@H]1c1noc(N)n1 258105969 351858825 /nfs/dbraw/zinc/85/88/25/351858825.db2.gz SHKFLAKUFPXJLM-LURJTMIESA-N 0 0 182.227 0.809 10 0 ACAERN Nc1ncc(CN2CCOCC2)o1 258172345 351860305 /nfs/dbraw/zinc/86/03/05/351860305.db2.gz MKNUXKZDWFFGKQ-UHFFFAOYSA-N 0 0 183.211 0.089 10 0 ACAERN CC(C)[C@@]1(C)CNC(=O)CO1 258252361 351861325 /nfs/dbraw/zinc/86/13/25/351861325.db2.gz HRLLQAIHNUGZLG-MRVPVSSYSA-N 0 0 157.213 0.548 10 0 ACAERN O=C1N[C@@H]([C@@H]2CCCCO2)CO1 258350211 351861328 /nfs/dbraw/zinc/86/13/28/351861328.db2.gz LJMWCHXSNJZHRF-RQJHMYQMSA-N 0 0 171.196 0.664 10 0 ACAERN Nc1cc(C[C@H]2CCOC2)on1 258415154 351861561 /nfs/dbraw/zinc/86/15/61/351861561.db2.gz DKMPUGRNNPSVKW-ZCFIWIBFSA-N 0 0 168.196 0.836 10 0 ACAERN OC[C@H]1CCN(c2ncccc2O)C1 95078647 351666929 /nfs/dbraw/zinc/66/69/29/351666929.db2.gz PDXLOTHNRUBWGX-QMMMGPOBSA-N 0 0 194.234 0.606 10 0 ACAERN OC[C@H]1CCCN1c1ncccc1O 95078601 351667380 /nfs/dbraw/zinc/66/73/80/351667380.db2.gz 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352163668 /nfs/dbraw/zinc/16/36/68/352163668.db2.gz RIENBVJKEYTQLB-SSDOTTSWSA-N 0 0 181.235 0.692 10 0 ACAERN Fc1ccnc(-c2nc[nH]n2)n1 575449385 352208114 /nfs/dbraw/zinc/20/81/14/352208114.db2.gz SRGVHBBPTUWXMK-UHFFFAOYSA-N 0 0 165.131 0.401 10 0 ACAERN C/C(=C1\CCOC1)[C@@H]1C[NH2+]CCO1 575450474 352209567 /nfs/dbraw/zinc/20/95/67/352209567.db2.gz CYWPBIOYPVJKIE-QROTZFDESA-N 0 0 183.251 0.712 10 0 ACAERN CC(=O)c1cn([C@@H]2CC[C@@H]2O)nn1 575472016 352288713 /nfs/dbraw/zinc/28/87/13/352288713.db2.gz IPRMCKZHJJFZHW-SFYZADRCSA-N 0 0 181.195 0.177 10 0 ACAERN Cn1cc(-c2ccc(Cl)nn2)nn1 575472237 352289700 /nfs/dbraw/zinc/28/97/00/352289700.db2.gz IDGLQEYHZORUGK-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN Cc1nccn1[C@@H]1CCCNC1=O 575475254 352291711 /nfs/dbraw/zinc/29/17/11/352291711.db2.gz GELQUYYKJBHUTI-MRVPVSSYSA-N 0 0 179.223 0.643 10 0 ACAERN Cc1cc(C)n([C@@H]2CCNC2=O)n1 575475272 352291718 /nfs/dbraw/zinc/29/17/18/352291718.db2.gz SEVQFASNKGSFBV-MRVPVSSYSA-N 0 0 179.223 0.561 10 0 ACAERN C[C@@H]1CC(NC(N)=S)C[C@@H](C)O1 575478455 352295529 /nfs/dbraw/zinc/29/55/29/352295529.db2.gz GGGFPCGTPZJWPU-PHDIDXHHSA-N 0 0 188.296 0.776 10 0 ACAERN CC1CN(c2cc(N)ncn2)C1 575478407 352295556 /nfs/dbraw/zinc/29/55/56/352295556.db2.gz DJIXZXMKONBEKM-UHFFFAOYSA-N 0 0 164.212 0.515 10 0 ACAERN O=C1CC(=O)N(CC2=CCCC2)C1 575451138 352212739 /nfs/dbraw/zinc/21/27/39/352212739.db2.gz QFPJZDAFSCQIKR-UHFFFAOYSA-N 0 0 179.219 0.898 10 0 ACAERN O=c1cc(N2CC=CCN2)nc[nH]1 575456234 352229048 /nfs/dbraw/zinc/22/90/48/352229048.db2.gz OLVQWZHZNAFACA-UHFFFAOYSA-N 0 0 178.195 0.063 10 0 ACAERN Cn1ccc(C[C@H]2COCC2=O)n1 575459529 352241706 /nfs/dbraw/zinc/24/17/06/352241706.db2.gz ZAWHFKYNVVGSCO-ZETCQYMHSA-N 0 0 180.207 0.178 10 0 ACAERN O=CN1CCNCc2ccccc21 575459475 352241758 /nfs/dbraw/zinc/24/17/58/352241758.db2.gz MMTJTNFZVCLFLT-UHFFFAOYSA-N 0 0 176.219 0.753 10 0 ACAERN CO[C@H]1C[C@@H]1c1nc(=S)n(C)[nH]1 575462117 352250114 /nfs/dbraw/zinc/25/01/14/352250114.db2.gz LFSBPNXEJMYEIO-WHFBIAKZSA-N 0 0 185.252 0.980 10 0 ACAERN O=C1C[C@@H](c2ccncc2Cl)NN1 575464234 352258472 /nfs/dbraw/zinc/25/84/72/352258472.db2.gz ZKAYPIIGXCVLIG-ZETCQYMHSA-N 0 0 197.625 0.801 10 0 ACAERN NS(=O)(=O)CC1CC=CC1 575464267 352258477 /nfs/dbraw/zinc/25/84/77/352258477.db2.gz GJPXCHRZDIIUJL-UHFFFAOYSA-N 0 0 161.226 0.241 10 0 ACAERN Nc1c(F)ncnc1N1CCCO1 575464315 352258487 /nfs/dbraw/zinc/25/84/87/352258487.db2.gz LFEIMUSQHKSUSE-UHFFFAOYSA-N 0 0 184.174 0.340 10 0 ACAERN CO[C@H]1C[C@@H]1c1nn(C)c(N)c1C 575464295 352258488 /nfs/dbraw/zinc/25/84/88/352258488.db2.gz KCELNNPPJLLJBA-BQBZGAKWSA-N 0 0 181.239 0.813 10 0 ACAERN CO[C@@H]1C[C@H]1c1nn(C)c(N)c1C 575464301 352258489 /nfs/dbraw/zinc/25/84/89/352258489.db2.gz KCELNNPPJLLJBA-RNFRBKRXSA-N 0 0 181.239 0.813 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nn(C)c(N)c1C 575464299 352258491 /nfs/dbraw/zinc/25/84/91/352258491.db2.gz KCELNNPPJLLJBA-NKWVEPMBSA-N 0 0 181.239 0.813 10 0 ACAERN Fc1cncc(-n2cncn2)n1 575464252 352258494 /nfs/dbraw/zinc/25/84/94/352258494.db2.gz FGNQRVBJZCVUST-UHFFFAOYSA-N 0 0 165.131 0.196 10 0 ACAERN Cc1noc(CN2CCCO2)c1N 575464780 352260351 /nfs/dbraw/zinc/26/03/51/352260351.db2.gz IQNVYSJGIBBRGI-UHFFFAOYSA-N 0 0 183.211 0.703 10 0 ACAERN CN(C)Cc1nc(F)c(F)c(F)n1 575467432 352271276 /nfs/dbraw/zinc/27/12/76/352271276.db2.gz HOPLWJKHVVYAOV-UHFFFAOYSA-N 0 0 191.156 0.956 10 0 ACAERN Cn1cc(N)c(S[C@@H]2CCOC2)n1 575467781 352272760 /nfs/dbraw/zinc/27/27/60/352272760.db2.gz ZABHMVSZBMAKPA-ZCFIWIBFSA-N 0 0 199.279 0.883 10 0 ACAERN Cn1ncc(NC(N)N=O)c1Cl 575468174 352274158 /nfs/dbraw/zinc/27/41/58/352274158.db2.gz IXVZPWIAEQJJLH-UHFFFAOYSA-N 0 0 189.606 0.399 10 0 ACAERN N#CN[C@H]1CO[C@@H](C2CC2)C1 575468584 352275495 /nfs/dbraw/zinc/27/54/95/352275495.db2.gz HLEQMPKDWJAHGL-HTQZYQBOSA-N 0 0 152.197 0.625 10 0 ACAERN Cn1nnnc1C(=O)[C@@H]1CCSC1 575469468 352279217 /nfs/dbraw/zinc/27/92/17/352279217.db2.gz WIQCYOOPNYHRBI-RXMQYKEDSA-N 0 0 198.251 0.146 10 0 ACAERN c1cn(Cc2cn[nH]c2)nn1 575469349 352279580 /nfs/dbraw/zinc/27/95/80/352279580.db2.gz LFAFGIDOXDUZCJ-UHFFFAOYSA-N 0 0 149.157 0.050 10 0 ACAERN C1CC2(C1)COCCN2C[C@@H]1CO1 575470850 352284881 /nfs/dbraw/zinc/28/48/81/352284881.db2.gz OEGOXPQVNBVQGX-SECBINFHSA-N 0 0 183.251 0.640 10 0 ACAERN O=C1CO[C@@H](c2ccncn2)C1 575499263 352399927 /nfs/dbraw/zinc/39/99/27/352399927.db2.gz CPKGDFMHSMMHRQ-MRVPVSSYSA-N 0 0 164.164 0.507 10 0 ACAERN CC(C)[C@@H]1C[C@]2(CO1)CC(=O)N2 575502460 352417720 /nfs/dbraw/zinc/41/77/20/352417720.db2.gz VZFUPWOFZRMUSB-IONNQARKSA-N 0 0 169.224 0.690 10 0 ACAERN C=CC(=O)N[C@H]1C[C@@]1(C)OC 575479550 352301117 /nfs/dbraw/zinc/30/11/17/352301117.db2.gz OIQYKTBGWPHRHQ-POYBYMJQSA-N 0 0 155.197 0.466 10 0 ACAERN O=C1CNC(=O)N1[C@@]12CCC[C@@H]1C2 575481227 352309678 /nfs/dbraw/zinc/30/96/78/352309678.db2.gz QHLDRYZUSUYHMX-HZGVNTEJSA-N 0 0 180.207 0.481 10 0 ACAERN C[C@@H]1COC[C@H]1Nc1cnn(C)c1 575482306 352315249 /nfs/dbraw/zinc/31/52/49/352315249.db2.gz QXFYDXUTFNHOPE-VXNVDRBHSA-N 0 0 181.239 0.867 10 0 ACAERN CC(C)[C@@H]1COC[C@]12CNC(=O)C2 575484157 352325571 /nfs/dbraw/zinc/32/55/71/352325571.db2.gz IFPQYFNJIBYINT-WPRPVWTQSA-N 0 0 183.251 0.795 10 0 ACAERN CC1CC(C(=O)N2CCC(=O)C2)C1 575485819 352332839 /nfs/dbraw/zinc/33/28/39/352332839.db2.gz BIGUJJGQPBRFLR-UHFFFAOYSA-N 0 0 181.235 0.834 10 0 ACAERN Cc1c(N)nnn1Cc1ccns1 575490810 352358965 /nfs/dbraw/zinc/35/89/65/352358965.db2.gz VBMCDJPKGYMMRY-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN O=C(c1cn[nH]n1)c1cncs1 575518428 352502193 /nfs/dbraw/zinc/50/21/93/352502193.db2.gz VNZOORZAZRFOHP-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN Nc1cc([C@]23COC[C@H]2C3)no1 575520692 352513602 /nfs/dbraw/zinc/51/36/02/352513602.db2.gz RTJRFAFFNPLVIM-SVGQVSJJSA-N 0 0 166.180 0.545 10 0 ACAERN NC(=O)NC(=O)[C@H]1C[C@H]1C1CC1 575522010 352519889 /nfs/dbraw/zinc/51/98/89/352519889.db2.gz WZTGBCTWWBFPKS-WDSKDSINSA-N 0 0 168.196 0.227 10 0 ACAERN C[N@@H+]1C[C@H](NC2COC2)CC1(C)C 575522338 352521454 /nfs/dbraw/zinc/52/14/54/352521454.db2.gz AFXISNBHTGTYFC-MRVPVSSYSA-N 0 0 184.283 0.458 10 0 ACAERN Nc1cc(N2CC3(COC3)C2)sn1 575508990 352450636 /nfs/dbraw/zinc/45/06/36/352450636.db2.gz TXTQHKKOLJSJSK-UHFFFAOYSA-N 0 0 197.263 0.562 10 0 ACAERN Cn1cncc1[C@H](N)c1cncs1 575513755 352480080 /nfs/dbraw/zinc/48/00/80/352480080.db2.gz GGFGZIPVUQWEBJ-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN CC(C)[C@@H]1NNC(=O)[C@H]1C 575545708 352622713 /nfs/dbraw/zinc/62/27/13/352622713.db2.gz JAPZCGAKLBJZAN-WDSKDSINSA-N 0 0 142.202 0.282 10 0 ACAERN CCC1(CC)NNC(=O)[C@H]1C 575545688 352622733 /nfs/dbraw/zinc/62/27/33/352622733.db2.gz IXVGYUPUQWLAGY-ZCFIWIBFSA-N 0 0 156.229 0.816 10 0 ACAERN CCn1cc([C@H]2COCC2=O)cn1 575529849 352553462 /nfs/dbraw/zinc/55/34/62/352553462.db2.gz CDNJCADWSQIFKX-MRVPVSSYSA-N 0 0 180.207 0.586 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC(C)C 575530509 352557068 /nfs/dbraw/zinc/55/70/68/352557068.db2.gz CYYSQWLMMRLZIF-RNFRBKRXSA-N 0 0 157.213 0.546 10 0 ACAERN C[C@@]1(C[C@H]2CCOC2)COC(N)=N1 575530597 352557146 /nfs/dbraw/zinc/55/71/46/352557146.db2.gz 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NC(=S)Cc1nc2cccnc2[nH]1 5491307 343003364 /nfs/dbraw/zinc/00/33/64/343003364.db2.gz NMMORSGMWAGIRN-UHFFFAOYSA-N 0 0 192.247 0.787 10 0 ACAERN CC[C@H]1O[C@@H]1CCO 5923525 343009967 /nfs/dbraw/zinc/00/99/67/343009967.db2.gz STHLKDCSDYFCCW-PHDIDXHHSA-N 0 0 116.160 0.546 10 0 ACAERN Cc1no[n+]([O-])c1CC(C)C 5530500 343004582 /nfs/dbraw/zinc/00/45/82/343004582.db2.gz FWZYMHZXSCCVPO-UHFFFAOYSA-N 0 0 156.185 0.815 10 0 ACAERN CN(C)c1ccc([C@H](O)C(N)=O)cc1 5549653 343005123 /nfs/dbraw/zinc/00/51/23/343005123.db2.gz XYVYMYDLRXSPJP-VIFPVBQESA-N 0 0 194.234 0.271 10 0 ACAERN CC[C@@](O)(C(N)=O)c1ccccc1 5651559 343005837 /nfs/dbraw/zinc/00/58/37/343005837.db2.gz KHJLUGZFVDFOKZ-JTQLQIEISA-N 0 0 179.219 0.770 10 0 ACAERN CC[C@H](C)OC=O 5651410 343005888 /nfs/dbraw/zinc/00/58/88/343005888.db2.gz OAEQYDZVVPONKW-YFKPBYRVSA-N 0 0 102.133 0.958 10 0 ACAERN CC[C@](O)(C(N)=O)c1ccccc1 5651234 343005917 /nfs/dbraw/zinc/00/59/17/343005917.db2.gz KHJLUGZFVDFOKZ-SNVBAGLBSA-N 0 0 179.219 0.770 10 0 ACAERN Cc1cc(N)c(C(=O)[O-])c(C)[nH+]1 5679126 343006144 /nfs/dbraw/zinc/00/61/44/343006144.db2.gz BIJOZKGWGBOUHE-UHFFFAOYSA-N 0 0 166.180 0.979 10 0 ACAERN CCc1c(O)c(=O)ccn1C 5688513 343006636 /nfs/dbraw/zinc/00/66/36/343006636.db2.gz YHUAHVPZGNXPMS-UHFFFAOYSA-N 0 0 153.181 0.653 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1O 5735859 343007117 /nfs/dbraw/zinc/00/71/17/343007117.db2.gz PCMJRNYEMLQEJG-SRQIZXRXSA-N 0 0 116.160 0.545 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1O 5735924 343007174 /nfs/dbraw/zinc/00/71/74/343007174.db2.gz PCMJRNYEMLQEJG-NGJCXOISSA-N 0 0 116.160 0.545 10 0 ACAERN CC(C)CN1C(=S)N=NC1N 5727219 343007243 /nfs/dbraw/zinc/00/72/43/343007243.db2.gz TYSCVVNWEOOESS-UHFFFAOYSA-N 0 0 172.257 0.805 10 0 ACAERN Cc1csc(NCO)n1 5756486 343007563 /nfs/dbraw/zinc/00/75/63/343007563.db2.gz KKRGHRQZNJENAG-UHFFFAOYSA-N 0 0 144.199 0.813 10 0 ACAERN C[C@H]1C=CN(C)C(=O)N1C 5751817 343007570 /nfs/dbraw/zinc/00/75/70/343007570.db2.gz WAYDNYGUKUTTCL-LURJTMIESA-N 0 0 140.186 0.886 10 0 ACAERN CC(C)OCO 5760876 343007720 /nfs/dbraw/zinc/00/77/20/343007720.db2.gz ZFCUTFMDALQSSY-UHFFFAOYSA-N 0 0 90.122 0.361 10 0 ACAERN Cc1csc(N2C(=O)C=CC2=O)n1 5756468 343007740 /nfs/dbraw/zinc/00/77/40/343007740.db2.gz FKOBIIZJJPCITB-UHFFFAOYSA-N 0 0 194.215 0.881 10 0 ACAERN C[C@@H]1CCC[C@H]1[C@@H]([NH3+])C(=O)[O-] 5763604 343007861 /nfs/dbraw/zinc/00/78/61/343007861.db2.gz LWJMUVKUZWQFOY-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN CCC(=O)NC(=O)CC 5768195 343008195 /nfs/dbraw/zinc/00/81/95/343008195.db2.gz GOJDSMIXPMMHPO-UHFFFAOYSA-N 0 0 129.159 0.449 10 0 ACAERN Oc1ccc(-c2nncnn2)cc1 5770148 343008387 /nfs/dbraw/zinc/00/83/87/343008387.db2.gz TUDOHSDDIOKROH-UHFFFAOYSA-N 0 0 174.163 0.639 10 0 ACAERN CCC(=O)[C@@H](C)CO 5818649 343008534 /nfs/dbraw/zinc/00/85/34/343008534.db2.gz JYEMLYGXHDIVRA-YFKPBYRVSA-N 0 0 116.160 0.594 10 0 ACAERN CCC(C)(C)NC=O 5818901 343008732 /nfs/dbraw/zinc/00/87/32/343008732.db2.gz NQHJHACNRXGUQU-UHFFFAOYSA-N 0 0 115.176 0.921 10 0 ACAERN CC[C@H](O)[C@@H](O)CC 5923171 343009711 /nfs/dbraw/zinc/00/97/11/343009711.db2.gz POFSNPPXJUQANW-WDSKDSINSA-N 0 0 118.176 0.528 10 0 ACAERN CC[C@H](O)CC[C@H](C)O 5922946 343009762 /nfs/dbraw/zinc/00/97/62/343009762.db2.gz XTVHTJKQKUOEQA-BQBZGAKWSA-N 0 0 132.203 0.918 10 0 ACAERN CC[C@@H](C)C(=O)C=O 5922004 343009780 /nfs/dbraw/zinc/00/97/80/343009780.db2.gz BJDVEYLUFYKDIQ-RXMQYKEDSA-N 0 0 114.144 0.801 10 0 ACAERN CC[C@H]1O[C@H]1CCO 5923491 343009875 /nfs/dbraw/zinc/00/98/75/343009875.db2.gz STHLKDCSDYFCCW-RITPCOANSA-N 0 0 116.160 0.546 10 0 ACAERN CC[C@@H]1COCO1 5923387 343009924 /nfs/dbraw/zinc/00/99/24/343009924.db2.gz KWKXQCMPXDOLFS-RXMQYKEDSA-N 0 0 102.133 0.769 10 0 ACAERN NC(=[NH2+])c1ccc(N)cc1[O-] 5933020 343009989 /nfs/dbraw/zinc/00/99/89/343009989.db2.gz JJFSXSDHFLURBA-UHFFFAOYSA-N 0 0 151.169 0.258 10 0 ACAERN CC[C@H](C)C(=O)C=O 5924466 343009994 /nfs/dbraw/zinc/00/99/94/343009994.db2.gz BJDVEYLUFYKDIQ-YFKPBYRVSA-N 0 0 114.144 0.801 10 0 ACAERN CC[C@@H](O)CC[C@H](C)O 5925660 343010057 /nfs/dbraw/zinc/01/00/57/343010057.db2.gz XTVHTJKQKUOEQA-NKWVEPMBSA-N 0 0 132.203 0.918 10 0 ACAERN CCc1ccc(OC[C@@H](O)CO)cc1 5956418 343010296 /nfs/dbraw/zinc/01/02/96/343010296.db2.gz WUWWFJGGMGKQML-JTQLQIEISA-N 0 0 196.246 0.981 10 0 ACAERN CCc1c(C)nc2n(c1=O)CCN2 5956071 343010317 /nfs/dbraw/zinc/01/03/17/343010317.db2.gz UJAAZNQFASWGLP-UHFFFAOYSA-N 0 0 179.223 0.540 10 0 ACAERN CC[C@H]1COCO1 5954463 343010322 /nfs/dbraw/zinc/01/03/22/343010322.db2.gz KWKXQCMPXDOLFS-YFKPBYRVSA-N 0 0 102.133 0.769 10 0 ACAERN Cc1c(=O)o[n-][n+]1-c1ccccc1 5955594 343010360 /nfs/dbraw/zinc/01/03/60/343010360.db2.gz PQBFRUJESKYJDP-UHFFFAOYSA-O 0 0 177.183 0.553 10 0 ACAERN CC[C@@H]1O[C@H]1CCO 5954562 343010562 /nfs/dbraw/zinc/01/05/62/343010562.db2.gz STHLKDCSDYFCCW-WDSKDSINSA-N 0 0 116.160 0.546 10 0 ACAERN C[N@@H+]1C=CCC(C(=O)[O-])=C1 5966088 343010634 /nfs/dbraw/zinc/01/06/34/343010634.db2.gz BCFPLUJRJLEPGV-UHFFFAOYSA-N 0 0 139.154 0.804 10 0 ACAERN CN1CCN(C)C(=S)C1=S 5966488 343010660 /nfs/dbraw/zinc/01/06/60/343010660.db2.gz FRMSTABVRWEXOR-UHFFFAOYSA-N 0 0 174.294 0.518 10 0 ACAERN CON(C)C 5965078 343010720 /nfs/dbraw/zinc/01/07/20/343010720.db2.gz QVDVENIYNXDSOK-UHFFFAOYSA-N 0 0 75.111 0.109 10 0 ACAERN CC1=CC=NC2=NC=N[C@@H]12 5964419 343010828 /nfs/dbraw/zinc/01/08/28/343010828.db2.gz VYTOKEKAZGDGCI-LURJTMIESA-N 0 0 133.154 0.826 10 0 ACAERN CN(C)c1cccc[n+]1[O-] 5965402 343010908 /nfs/dbraw/zinc/01/09/08/343010908.db2.gz ALYWTLHMUXJVIR-UHFFFAOYSA-N 0 0 138.170 0.386 10 0 ACAERN C[C@H]1COC[C@H](C)N1N=O 6037883 343011758 /nfs/dbraw/zinc/01/17/58/343011758.db2.gz YBJOMSMMHPFFHK-WDSKDSINSA-N 0 0 144.174 0.777 10 0 ACAERN Cc1ccc(C)n1NC=O 6071277 343012358 /nfs/dbraw/zinc/01/23/58/343012358.db2.gz JKTLFKQRLWMPSQ-UHFFFAOYSA-N 0 0 138.170 0.805 10 0 ACAERN Cc1ncc(CCO)c(C)n1 6069067 343012394 /nfs/dbraw/zinc/01/23/94/343012394.db2.gz BPCOFUURUHNDJV-UHFFFAOYSA-N 0 0 152.197 0.628 10 0 ACAERN Cc1ccc(COC[C@H](O)CO)cc1 6070873 343012424 /nfs/dbraw/zinc/01/24/24/343012424.db2.gz VAUHVOUAJDOEOR-LLVKDONJSA-N 0 0 196.246 0.865 10 0 ACAERN Cc1ccc(COC[C@@H](O)CO)cc1 6070874 343012439 /nfs/dbraw/zinc/01/24/39/343012439.db2.gz VAUHVOUAJDOEOR-NSHDSACASA-N 0 0 196.246 0.865 10 0 ACAERN Cc1nnc(Cl)n1C 6072188 343012663 /nfs/dbraw/zinc/01/26/63/343012663.db2.gz XLLUXOSXUKREQQ-UHFFFAOYSA-N 0 0 131.566 0.777 10 0 ACAERN Cc1cnc2nccnc2n1 6072066 343012667 /nfs/dbraw/zinc/01/26/67/343012667.db2.gz ZRLDPLVEUDZPJV-UHFFFAOYSA-N 0 0 146.153 0.728 10 0 ACAERN Oc1ccc2c(c1)C=C[C@@H](O)[C@@H]2O 6094122 343012679 /nfs/dbraw/zinc/01/26/79/343012679.db2.gz OARJBJNIGDACMF-NXEZZACHSA-N 0 0 178.187 0.813 10 0 ACAERN Oc1ccc2c(c1)[C@@H](O)[C@H](O)C=C2 6094137 343012812 /nfs/dbraw/zinc/01/28/12/343012812.db2.gz WTHGEFHKUHFFHP-NXEZZACHSA-N 0 0 178.187 0.813 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]1C[C@H]1CCCO1 6185672 343013006 /nfs/dbraw/zinc/01/30/06/343013006.db2.gz WCNFWPLZPGKWQK-HTQZYQBOSA-N 0 0 185.223 0.324 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]1C[C@@H]1CCCO1 6185690 343013144 /nfs/dbraw/zinc/01/31/44/343013144.db2.gz WCNFWPLZPGKWQK-JGVFFNPUSA-N 0 0 185.223 0.324 10 0 ACAERN O=C1CCN(C(=O)c2ccc[nH]2)C1 6219785 343013259 /nfs/dbraw/zinc/01/32/59/343013259.db2.gz LJWJYAHCYLZXBS-UHFFFAOYSA-N 0 0 178.191 0.430 10 0 ACAERN Cc1ccc2c(c1)C(=O)NCC(=O)N2 6302023 343013488 /nfs/dbraw/zinc/01/34/88/343013488.db2.gz JJFCBBTZUGKHOX-UHFFFAOYSA-N 0 0 190.202 0.677 10 0 ACAERN CN1C(=S)N=NC1Cn1cccn1 6319618 343013823 /nfs/dbraw/zinc/01/38/23/343013823.db2.gz YZPWRJYCCXTECM-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN CCOC(=O)[C@@H]1CS[C@H](C)C1=O 6403354 343014074 /nfs/dbraw/zinc/01/40/74/343014074.db2.gz CCBDAHIFQNKOSH-PHDIDXHHSA-N 0 0 188.248 0.870 10 0 ACAERN CC1=CC(=O)N(c2cc[nH]n2)C1=O 6379720 343014191 /nfs/dbraw/zinc/01/41/91/343014191.db2.gz HJBRCAMWJQZANM-UHFFFAOYSA-N 0 0 177.163 0.229 10 0 ACAERN CCOC(=O)[C@H]1CS[C@H](C)C1=O 6403505 343014324 /nfs/dbraw/zinc/01/43/24/343014324.db2.gz CCBDAHIFQNKOSH-RITPCOANSA-N 0 0 188.248 0.870 10 0 ACAERN CCOC(=O)[C@H]1CS[C@@H](C)C1=O 6403509 343014333 /nfs/dbraw/zinc/01/43/33/343014333.db2.gz CCBDAHIFQNKOSH-WDSKDSINSA-N 0 0 188.248 0.870 10 0 ACAERN CCOC(=O)[C@@H]1CS[C@@H](C)C1=O 6403357 343014364 /nfs/dbraw/zinc/01/43/64/343014364.db2.gz CCBDAHIFQNKOSH-NTSWFWBYSA-N 0 0 188.248 0.870 10 0 ACAERN C=C1[C@H](C(=O)OC)[C@H]1C(=O)OC 6482448 343014453 /nfs/dbraw/zinc/01/44/53/343014453.db2.gz BBYRCAPYYSBUQL-WDSKDSINSA-N 0 0 170.164 0.135 10 0 ACAERN [NH3+][C@H](Cc1ccc(F)c(O)c1)C(=O)[O-] 6525105 343015144 /nfs/dbraw/zinc/01/51/44/343015144.db2.gz MJDXVMZMAJGVLY-SSDOTTSWSA-N 0 0 199.181 0.486 10 0 ACAERN NC(=S)c1cccc(CO)c1 6511598 343015157 /nfs/dbraw/zinc/01/51/57/343015157.db2.gz XRHSKYWVAFDJIJ-UHFFFAOYSA-N 0 0 167.233 0.813 10 0 ACAERN Cn1c(=S)[nH]c2c(c1=O)CCCN2 6494316 343015266 /nfs/dbraw/zinc/01/52/66/343015266.db2.gz UHEJEBZWAFOLOG-UHFFFAOYSA-N 0 0 197.263 0.801 10 0 ACAERN CN(C)C(=O)N[C@H]1CCCC[C@H]1O 6711780 343015821 /nfs/dbraw/zinc/01/58/21/343015821.db2.gz XFUXQDCSKHDMLV-JGVFFNPUSA-N 0 0 186.255 0.561 10 0 ACAERN CN(C)C(=O)N[C@H]1CCCC[C@@H]1O 6711773 343016016 /nfs/dbraw/zinc/01/60/16/343016016.db2.gz XFUXQDCSKHDMLV-YUMQZZPRSA-N 0 0 186.255 0.561 10 0 ACAERN CCCC[C@H](F)[C@H](O)CO 7262030 343017296 /nfs/dbraw/zinc/01/72/96/343017296.db2.gz CNSDJPKSMRQQSH-NKWVEPMBSA-N 0 0 150.193 0.868 10 0 ACAERN CCCC[C@@H](F)[C@H](O)CO 7262052 343017334 /nfs/dbraw/zinc/01/73/34/343017334.db2.gz CNSDJPKSMRQQSH-RNFRBKRXSA-N 0 0 150.193 0.868 10 0 ACAERN CC(C)N1C[C@H](C(=O)N(C)C)CC1=O 8272989 343018194 /nfs/dbraw/zinc/01/81/94/343018194.db2.gz VYVHSTJBKZYPEP-MRVPVSSYSA-N 0 0 198.266 0.332 10 0 ACAERN CC(C)N1C[C@@H](C(=O)N(C)C)CC1=O 8272997 343018225 /nfs/dbraw/zinc/01/82/25/343018225.db2.gz VYVHSTJBKZYPEP-QMMMGPOBSA-N 0 0 198.266 0.332 10 0 ACAERN CN(C)CNC(=O)c1cccnc1 8374261 343018285 /nfs/dbraw/zinc/01/82/85/343018285.db2.gz NKJKGQOESWPSGX-UHFFFAOYSA-N 0 0 179.223 0.331 10 0 ACAERN C[C@@H]1C[C@@H](C)NN1 8489351 343018699 /nfs/dbraw/zinc/01/86/99/343018699.db2.gz LOQWPQZICQOFOO-RFZPGFLSSA-N 0 0 100.165 0.261 10 0 ACAERN C[C@H]1C[C@H](C)NN1 8490286 343018733 /nfs/dbraw/zinc/01/87/33/343018733.db2.gz LOQWPQZICQOFOO-WHFBIAKZSA-N 0 0 100.165 0.261 10 0 ACAERN C[C@H](NS(C)(=O)=O)[C@@H]1CCCO1 14221019 343038686 /nfs/dbraw/zinc/03/86/86/343038686.db2.gz WRPNPLIYLQJRSU-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CNC(=O)c1csc(NC(C)=O)n1 8736554 343020739 /nfs/dbraw/zinc/02/07/39/343020739.db2.gz CSESXDITEIFLGH-UHFFFAOYSA-N 0 0 199.235 0.461 10 0 ACAERN OCCn1cc(-c2ccccn2)nn1 9460550 343021534 /nfs/dbraw/zinc/02/15/34/343021534.db2.gz LZBNUWHBRBQLDJ-UHFFFAOYSA-N 0 0 190.206 0.332 10 0 ACAERN Cn1cc(-c2ccccn2)nn1 9460543 343021744 /nfs/dbraw/zinc/02/17/44/343021744.db2.gz OEULPNUYUVXMPS-UHFFFAOYSA-N 0 0 160.180 0.877 10 0 ACAERN CC1CCN(c2nnc(CN)o2)CC1 11587225 343022850 /nfs/dbraw/zinc/02/28/50/343022850.db2.gz MPCGIMSVZIMNEU-UHFFFAOYSA-N 0 0 196.254 0.765 10 0 ACAERN CCc1nnc([C@@H](C)N)o1 11586030 343022978 /nfs/dbraw/zinc/02/29/78/343022978.db2.gz OXXBJHYMHACFQC-SCSAIBSYSA-N 0 0 141.174 0.652 10 0 ACAERN CC/C=C/C=C/C(N)=O 15270314 343041839 /nfs/dbraw/zinc/04/18/39/343041839.db2.gz KITQGYOSLQTCSD-VNKDHWASSA-N 0 0 125.171 0.994 10 0 ACAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCC(=O)CC1 11797935 343024484 /nfs/dbraw/zinc/02/44/84/343024484.db2.gz CGKZSMSNWHHLIV-VIFPVBQESA-N 0 0 199.250 0.761 10 0 ACAERN C[C@H](C[NH3+])c1nc(C(=O)[O-])cs1 11886302 343025972 /nfs/dbraw/zinc/02/59/72/343025972.db2.gz QLJSYWNZSFSVLJ-SCSAIBSYSA-N 0 0 186.236 0.904 10 0 ACAERN Cn1c(=S)[nH]c2c(N)ncnc21 11919712 343026430 /nfs/dbraw/zinc/02/64/30/343026430.db2.gz JAONRDYKZNROER-UHFFFAOYSA-N 0 0 181.224 0.234 10 0 ACAERN CCCN1C[C@H](CO)CC1=O 11893150 343026533 /nfs/dbraw/zinc/02/65/33/343026533.db2.gz MDBSRHUFEKZGPJ-SSDOTTSWSA-N 0 0 157.213 0.237 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1CCC(=O)CC1 11952741 343027033 /nfs/dbraw/zinc/02/70/33/343027033.db2.gz ILDSZCXRMCRKPK-ZCFIWIBFSA-N 0 0 171.196 0.124 10 0 ACAERN CCC(=O)[C@H](C)O 12153163 343028100 /nfs/dbraw/zinc/02/81/00/343028100.db2.gz QMXCHEVUAIPIRM-BYPYZUCNSA-N 0 0 102.133 0.346 10 0 ACAERN CNC(=O)NCc1cn(C)nc1C 12009688 343028107 /nfs/dbraw/zinc/02/81/07/343028107.db2.gz RHMAUVOENSKYAL-UHFFFAOYSA-N 0 0 182.227 0.158 10 0 ACAERN COC(=O)CCC[C@@H](C)O 12153761 343028210 /nfs/dbraw/zinc/02/82/10/343028210.db2.gz KBKUVMOUCKJDBE-ZCFIWIBFSA-N 0 0 146.186 0.711 10 0 ACAERN COC(=O)CCC[C@H](C)O 12153762 343028229 /nfs/dbraw/zinc/02/82/29/343028229.db2.gz KBKUVMOUCKJDBE-LURJTMIESA-N 0 0 146.186 0.711 10 0 ACAERN COC(=O)C[C@H](C)OC(C)=O 12153972 343028251 /nfs/dbraw/zinc/02/82/51/343028251.db2.gz GSQSJDKJUCRGGT-YFKPBYRVSA-N 0 0 160.169 0.501 10 0 ACAERN CC1(C)[C@H](O)CCC[C@H]1O 12153050 343028276 /nfs/dbraw/zinc/02/82/76/343028276.db2.gz RFXKPBYAIZDRIL-RNFRBKRXSA-N 0 0 144.214 0.918 10 0 ACAERN CCCC1C(=O)N=CNC1=O 12654388 343031825 /nfs/dbraw/zinc/03/18/25/343031825.db2.gz KPPLPRLBDOJPNF-UHFFFAOYSA-N 0 0 154.169 0.428 10 0 ACAERN Cc1nc(O)c(C(C)C)c(=O)[nH]1 12653870 343031878 /nfs/dbraw/zinc/03/18/78/343031878.db2.gz SGLPFUQRUKYRHP-UHFFFAOYSA-N 0 0 168.196 0.907 10 0 ACAERN Cc1nc(N)[nH]c(=O)c1CC(C)C 12653174 343031913 /nfs/dbraw/zinc/03/19/13/343031913.db2.gz WHVBGFLTOIYQOX-UHFFFAOYSA-N 0 0 181.239 0.859 10 0 ACAERN Cc1[nH]c(=O)[nH]c(=O)c1C(C)C 12653880 343032044 /nfs/dbraw/zinc/03/20/44/343032044.db2.gz QCJGYHGJRIDHDA-UHFFFAOYSA-N 0 0 168.196 0.495 10 0 ACAERN CC(C)c1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1 13002731 343033078 /nfs/dbraw/zinc/03/30/78/343033078.db2.gz MXVDMXSWHBVPEL-ZETCQYMHSA-N 0 0 197.238 0.488 10 0 ACAERN Cc1cnccc1NC=O 13222477 343033481 /nfs/dbraw/zinc/03/34/81/343033481.db2.gz KGXJCBGZODWHBG-UHFFFAOYSA-N 0 0 136.154 0.958 10 0 ACAERN Cc1nc(N)sc1CCO 13207955 343033617 /nfs/dbraw/zinc/03/36/17/343033617.db2.gz XGHVUVFECVBQLK-UHFFFAOYSA-N 0 0 158.226 0.569 10 0 ACAERN Cc1ccc([C@H](O)CO)cn1 13235384 343033703 /nfs/dbraw/zinc/03/37/03/343033703.db2.gz FTZFWZMMLSUGTI-MRVPVSSYSA-N 0 0 153.181 0.416 10 0 ACAERN Cc1ccc([C@@H](O)CO)cn1 13235388 343033751 /nfs/dbraw/zinc/03/37/51/343033751.db2.gz FTZFWZMMLSUGTI-QMMMGPOBSA-N 0 0 153.181 0.416 10 0 ACAERN CC[C@@H](O)[C@@H](C)NC(C)=O 13356359 343034037 /nfs/dbraw/zinc/03/40/37/343034037.db2.gz OTDAUCSBBYTJHP-IYSWYEEDSA-N 0 0 145.202 0.282 10 0 ACAERN CCC(=O)[C@H](C)NC(C)=O 13356398 343034154 /nfs/dbraw/zinc/03/41/54/343034154.db2.gz HJVMRLXOYGGMIH-YFKPBYRVSA-N 0 0 143.186 0.490 10 0 ACAERN CC[C@@H](O)[C@H](C)NC(C)=O 13356367 343034197 /nfs/dbraw/zinc/03/41/97/343034197.db2.gz OTDAUCSBBYTJHP-CAHLUQPWSA-N 0 0 145.202 0.282 10 0 ACAERN CC[C@H](O)[C@H](C)NC(C)=O 13356363 343034213 /nfs/dbraw/zinc/03/42/13/343034213.db2.gz OTDAUCSBBYTJHP-FSPLSTOPSA-N 0 0 145.202 0.282 10 0 ACAERN CC[C@H](O)[C@@H](C)NC(C)=O 13356355 343034215 /nfs/dbraw/zinc/03/42/15/343034215.db2.gz OTDAUCSBBYTJHP-VDTYLAMSSA-N 0 0 145.202 0.282 10 0 ACAERN C=C(NC(C)=O)C(=O)OCC 13357349 343034233 /nfs/dbraw/zinc/03/42/33/343034233.db2.gz AJTPFZSLRYHOCT-UHFFFAOYSA-N 0 0 157.169 0.199 10 0 ACAERN C[C@@H](O)C[C@H]1CC=CC(=O)O1 13462527 343034564 /nfs/dbraw/zinc/03/45/64/343034564.db2.gz AOPJIQXDBLPZDD-RNFRBKRXSA-N 0 0 156.181 0.629 10 0 ACAERN CO[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 13453381 343034669 /nfs/dbraw/zinc/03/46/69/343034669.db2.gz WHDBCFVBMDLPAF-OSMVPFSASA-N 0 0 176.212 0.144 10 0 ACAERN O=C1OC[C@@H](c2ccccc2)C1=O 13443198 343034706 /nfs/dbraw/zinc/03/47/06/343034706.db2.gz WYGILTLZANOLBZ-QMMMGPOBSA-N 0 0 176.171 0.896 10 0 ACAERN CO[C@@H](CC(=O)[O-])C[N+](C)(C)C 13383606 343034734 /nfs/dbraw/zinc/03/47/34/343034734.db2.gz RIWKAAVVSDIOJW-ZETCQYMHSA-O 0 0 176.236 0.182 10 0 ACAERN CC1(C)O[C@@H]2C[C@@H](CO)O[C@@H]2O1 13436376 343034735 /nfs/dbraw/zinc/03/47/35/343034735.db2.gz CGUKUJDDXZARJQ-RRKCRQDMSA-N 0 0 174.196 0.245 10 0 ACAERN CO[C@H](CC(=O)[O-])C[N+](C)(C)C 13383605 343034777 /nfs/dbraw/zinc/03/47/77/343034777.db2.gz RIWKAAVVSDIOJW-SSDOTTSWSA-O 0 0 176.236 0.182 10 0 ACAERN C=CSC[C@@H]([NH3+])C(=O)[O-] 13430871 343034787 /nfs/dbraw/zinc/03/47/87/343034787.db2.gz ZENDESMGBVKRRL-SCSAIBSYSA-N 0 0 147.199 0.275 10 0 ACAERN Cn1c(=O)oc2cc(O)ccc21 13376298 343034790 /nfs/dbraw/zinc/03/47/90/343034790.db2.gz FFQJLVMKAXCIHZ-UHFFFAOYSA-N 0 0 165.148 0.837 10 0 ACAERN COc1cc(O)cc(CO)c1 13481852 343035116 /nfs/dbraw/zinc/03/51/16/343035116.db2.gz OANKJSUXMPAWAT-UHFFFAOYSA-N 0 0 154.165 0.893 10 0 endogenous,in-man ACAERN O=C1C[C@H](O)[C@H](O)c2cccc(O)c21 13480596 343035231 /nfs/dbraw/zinc/03/52/31/343035231.db2.gz HPIFRXWPEZBFHJ-WCBMZHEXSA-N 0 0 194.186 0.373 10 0 ACAERN Cc1ccc(NS(N)(=O)=O)cc1 13488091 343035266 /nfs/dbraw/zinc/03/52/66/343035266.db2.gz QYWUBUCXNBNXLM-UHFFFAOYSA-N 0 0 186.236 0.610 10 0 ACAERN O=C1C[C@H](O)[C@@H](O)c2cccc(O)c21 13480598 343035296 /nfs/dbraw/zinc/03/52/96/343035296.db2.gz HPIFRXWPEZBFHJ-WPRPVWTQSA-N 0 0 194.186 0.373 10 0 ACAERN Cc1cc(=O)[nH]c(NC(=O)C2CC2)n1 13468263 343035314 /nfs/dbraw/zinc/03/53/14/343035314.db2.gz LXVGNTBVPTZXLO-UHFFFAOYSA-N 0 0 193.206 0.427 10 0 ACAERN CCn1sc(=O)n(CC)c1=O 13472759 343035343 /nfs/dbraw/zinc/03/53/43/343035343.db2.gz JKYRTUMHSXJDAP-UHFFFAOYSA-N 0 0 174.225 0.111 10 0 ACAERN C[C@H]1CNc2ncncc2N1 13512241 343035347 /nfs/dbraw/zinc/03/53/47/343035347.db2.gz RWPRAJVYKJNMTC-YFKPBYRVSA-N 0 0 150.185 0.703 10 0 ACAERN CCC[C@@H](O)[C@H](C)O 13513189 343035688 /nfs/dbraw/zinc/03/56/88/343035688.db2.gz QCIYAEYRVFUFAP-NTSWFWBYSA-N 0 0 118.176 0.528 10 0 ACAERN CCC[C@H](O)[C@@H](C)O 13513187 343035595 /nfs/dbraw/zinc/03/55/95/343035595.db2.gz QCIYAEYRVFUFAP-RITPCOANSA-N 0 0 118.176 0.528 10 0 ACAERN OC[C@@H](O)COCC1CCCCC1 13513835 343035683 /nfs/dbraw/zinc/03/56/83/343035683.db2.gz NEGSLBRVKQXXIS-SNVBAGLBSA-N 0 0 188.267 0.937 10 0 ACAERN CCc1ncc(C)c(N)n1 13518101 343035692 /nfs/dbraw/zinc/03/56/92/343035692.db2.gz HTXJPHJQMHYRKJ-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN CCC[C@H](O)[C@H](C)O 13513191 343035774 /nfs/dbraw/zinc/03/57/74/343035774.db2.gz QCIYAEYRVFUFAP-WDSKDSINSA-N 0 0 118.176 0.528 10 0 ACAERN CCCCCC(=O)OC(CO)CO 13537619 343035776 /nfs/dbraw/zinc/03/57/76/343035776.db2.gz HYNQSICDELXIKO-UHFFFAOYSA-N 0 0 190.239 0.463 10 0 ACAERN Cc1cc(CO)c(CO)cn1 13540355 343036099 /nfs/dbraw/zinc/03/60/99/343036099.db2.gz WEXOBAMXFZCXLV-UHFFFAOYSA-N 0 0 153.181 0.375 10 0 ACAERN CCCC[C@@H](O)C(N)=O 13549575 343036184 /nfs/dbraw/zinc/03/61/84/343036184.db2.gz PWIXYTPZGNDAMG-RXMQYKEDSA-N 0 0 131.175 0.023 10 0 in-vitro ACAERN NC(=O)C(=O)Cc1ccccc1 13546722 343036186 /nfs/dbraw/zinc/03/61/86/343036186.db2.gz GPWMRTKEDFIOQR-UHFFFAOYSA-N 0 0 163.176 0.284 10 0 ACAERN CC[C@H](O)[C@H](O)CC 13547052 343036320 /nfs/dbraw/zinc/03/63/20/343036320.db2.gz POFSNPPXJUQANW-OLQVQODUSA-N 0 0 118.176 0.528 10 0 ACAERN CCCC[C@H](O)C(N)=O 13549577 343036342 /nfs/dbraw/zinc/03/63/42/343036342.db2.gz PWIXYTPZGNDAMG-YFKPBYRVSA-N 0 0 131.175 0.023 10 0 ACAERN CNC(=S)NCc1ccn(C)n1 13767251 343037201 /nfs/dbraw/zinc/03/72/01/343037201.db2.gz ZVADISQUEMWBOH-UHFFFAOYSA-N 0 0 184.268 0.014 10 0 ACAERN CNC(=S)Nc1cn(C)nc1C 13771548 343037213 /nfs/dbraw/zinc/03/72/13/343037213.db2.gz UNUFDGNDEFIOSN-UHFFFAOYSA-N 0 0 184.268 0.645 10 0 ACAERN CNC(=S)NCc1ccnn1C 13767344 343037363 /nfs/dbraw/zinc/03/73/63/343037363.db2.gz LMXPCMYIHOHCQO-UHFFFAOYSA-N 0 0 184.268 0.014 10 0 ACAERN CNC(=S)NCc1cn(C)nc1C 13772160 343037519 /nfs/dbraw/zinc/03/75/19/343037519.db2.gz NEKSIYSHJMKGGM-UHFFFAOYSA-N 0 0 198.295 0.322 10 0 ACAERN CNC(=S)N1C[C@H](C)O[C@@H](C)C1 13828352 343037642 /nfs/dbraw/zinc/03/76/42/343037642.db2.gz CIKREJHRXDFDCJ-BQBZGAKWSA-N 0 0 188.296 0.600 10 0 ACAERN CC[C@@H]1CC=C(C(=O)[O-])C[NH2+]1 13823719 343037739 /nfs/dbraw/zinc/03/77/39/343037739.db2.gz ZXMUMSYZIIOMLH-SSDOTTSWSA-N 0 0 155.197 0.769 10 0 ACAERN O=C1CN[C@H](c2cccs2)C(=O)N1 13890034 343037771 /nfs/dbraw/zinc/03/77/71/343037771.db2.gz MLVVELFKSMXKLV-SSDOTTSWSA-N 0 0 196.231 0.035 10 0 ACAERN CNC(=S)N1C[C@@H](C)O[C@H](C)C1 13828354 343037901 /nfs/dbraw/zinc/03/79/01/343037901.db2.gz CIKREJHRXDFDCJ-RNFRBKRXSA-N 0 0 188.296 0.600 10 0 ACAERN CNC(=S)N1CCCC1 13825770 343037915 /nfs/dbraw/zinc/03/79/15/343037915.db2.gz CVUSDUUCXTVVBU-UHFFFAOYSA-N 0 0 144.243 0.587 10 0 ACAERN CC[C@H]1CC=C(C(=O)[O-])C[NH2+]1 13823721 343037917 /nfs/dbraw/zinc/03/79/17/343037917.db2.gz ZXMUMSYZIIOMLH-ZETCQYMHSA-N 0 0 155.197 0.769 10 0 ACAERN COC(=O)/C=C(\C)CO 14489157 343038642 /nfs/dbraw/zinc/03/86/42/343038642.db2.gz GTSWGSZEDFAGCU-HWKANZROSA-N 0 0 130.143 0.098 10 0 ACAERN COC(=O)CCCCC(N)=O 14438483 343038826 /nfs/dbraw/zinc/03/88/26/343038826.db2.gz PSHNBYJXNBSZHI-UHFFFAOYSA-N 0 0 159.185 0.205 10 0 ACAERN Cc1c(NS(C)(=O)=O)cnn1C 14248861 343038851 /nfs/dbraw/zinc/03/88/51/343038851.db2.gz AWAHAKANPSQEGL-UHFFFAOYSA-N 0 0 189.240 0.100 10 0 ACAERN COc1c(CO)occc1=O 14455309 343038868 /nfs/dbraw/zinc/03/88/68/343038868.db2.gz ZLPWQNUQKAWSKX-UHFFFAOYSA-N 0 0 156.137 0.141 10 0 ACAERN CCCC(=O)[C@@H](C)O 14454705 343038907 /nfs/dbraw/zinc/03/89/07/343038907.db2.gz ZWBUSAWJHMPOEJ-RXMQYKEDSA-N 0 0 116.160 0.736 10 0 ACAERN CC(C)[C@]1(O)CC[C@](C)(O)[C@@H](O)C1 14588522 343039214 /nfs/dbraw/zinc/03/92/14/343039214.db2.gz RKROZYQLIWCOBD-GUBZILKMSA-N 0 0 188.267 0.669 10 0 biogenic ACAERN OC[C@@H](O)Cc1ccc(O)cc1 14504577 343039217 /nfs/dbraw/zinc/03/92/17/343039217.db2.gz YUBJKXYXGZMUGT-VIFPVBQESA-N 0 0 168.192 0.288 10 0 ACAERN OC[C@H](O)Cc1ccc(O)cc1 14504580 343039252 /nfs/dbraw/zinc/03/92/52/343039252.db2.gz YUBJKXYXGZMUGT-SECBINFHSA-N 0 0 168.192 0.288 10 0 ACAERN NC(=O)/C=C\I 14556354 343039286 /nfs/dbraw/zinc/03/92/86/343039286.db2.gz SARNVGDLQWJMJH-UPHRSURJSA-N 0 0 196.975 0.420 10 0 ACAERN Cc1cc(=O)cco1 14593169 343039602 /nfs/dbraw/zinc/03/96/02/343039602.db2.gz NQOJWZRPLXJDPX-UHFFFAOYSA-N 0 0 110.112 0.948 10 0 in-vitro ACAERN C[C@H](CO)O[C@@H]1CCCCO1 14679781 343039705 /nfs/dbraw/zinc/03/97/05/343039705.db2.gz MKWQCXIXWYWZBA-HTQZYQBOSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@H](CO)O[C@H]1CCCCO1 14679784 343039770 /nfs/dbraw/zinc/03/97/70/343039770.db2.gz MKWQCXIXWYWZBA-SFYZADRCSA-N 0 0 160.213 0.910 10 0 ACAERN NC(=O)/C=C\c1cc[nH]c1 14684508 343039893 /nfs/dbraw/zinc/03/98/93/343039893.db2.gz IXHMPUDATSJPHY-UPHRSURJSA-N 0 0 136.154 0.513 10 0 ACAERN CCCNO 14680383 343039899 /nfs/dbraw/zinc/03/98/99/343039899.db2.gz OMXHKVKIKSASRV-UHFFFAOYSA-N 0 0 75.111 0.375 10 0 ACAERN COC(=O)[C@]1(C)C=C(OC)C(=O)O1 14888084 343040156 /nfs/dbraw/zinc/04/01/56/343040156.db2.gz NDCAFYIKPRDGGC-QMMMGPOBSA-N 0 0 186.163 0.005 10 0 ACAERN CCCN1CCN[C@@H](C)C1=O 15015306 343041098 /nfs/dbraw/zinc/04/10/98/343041098.db2.gz VGXYYBFKTBJLJO-ZETCQYMHSA-N 0 0 156.229 0.217 10 0 ACAERN CCCN1CCN[C@H](C)C1=O 15015307 343041136 /nfs/dbraw/zinc/04/11/36/343041136.db2.gz VGXYYBFKTBJLJO-SSDOTTSWSA-N 0 0 156.229 0.217 10 0 ACAERN CC1(C)C[C@H]2O[C@H](CO)[C@H](O)[C@H]2C1 15440488 343041761 /nfs/dbraw/zinc/04/17/61/343041761.db2.gz SQYALGPJHIVVGU-JQCXWYLXSA-N 0 0 186.251 0.543 10 0 ACAERN C/C(=C\CO)CC[C@@H](O)C(C)(C)O 15120812 343041860 /nfs/dbraw/zinc/04/18/60/343041860.db2.gz FBAPOIPDUVYEKZ-BNICOGTQSA-N 0 0 188.267 0.837 10 0 ACAERN C/C(=C\CO)CC[C@H](O)C(C)(C)O 15120813 343041888 /nfs/dbraw/zinc/04/18/88/343041888.db2.gz FBAPOIPDUVYEKZ-ORZBULNSSA-N 0 0 188.267 0.837 10 0 ACAERN CCc1[nH]c(=O)ncc1C(=O)OC 15810028 343042648 /nfs/dbraw/zinc/04/26/48/343042648.db2.gz FHSMFXIBOXVWMT-UHFFFAOYSA-N 0 0 182.179 0.531 10 0 ACAERN Cc1nc2ccccc2n2nnnc12 15869026 343042981 /nfs/dbraw/zinc/04/29/81/343042981.db2.gz BVEPTXWZDNARLY-UHFFFAOYSA-N 0 0 185.190 0.981 10 0 ACAERN Cc1cc(NCCO)cc(=O)n1C 16808158 343044438 /nfs/dbraw/zinc/04/44/38/343044438.db2.gz KQXRSWRSNCXWLF-UHFFFAOYSA-N 0 0 182.223 0.098 10 0 ACAERN c1cc(CCc2cc[nH]n2)n[nH]1 16887586 343044461 /nfs/dbraw/zinc/04/44/61/343044461.db2.gz UZYJQAUQVLUTGP-UHFFFAOYSA-N 0 0 162.196 0.918 10 0 ACAERN Cc1n[nH]c2c(=S)[nH]cnc12 16892258 343044649 /nfs/dbraw/zinc/04/46/49/343044649.db2.gz KZWAHNDJDKTTTD-UHFFFAOYSA-N 0 0 166.209 0.950 10 0 ACAERN Cc1nc2[nH]nc(C)c2c(=O)[nH]1 16892089 343044666 /nfs/dbraw/zinc/04/46/66/343044666.db2.gz KUUFSAWXLYABET-UHFFFAOYSA-N 0 0 164.168 0.263 10 0 ACAERN CCn1c(C)cc(NCCO)cc1=O 16808170 343044801 /nfs/dbraw/zinc/04/48/01/343044801.db2.gz YEWKTNVDLOUORX-UHFFFAOYSA-N 0 0 196.250 0.581 10 0 ACAERN CNC(=O)N1C[C@H](C)O[C@H](C)C1 16982412 343045468 /nfs/dbraw/zinc/04/54/68/343045468.db2.gz BEFALHNYYUVRQU-KNVOCYPGSA-N 0 0 172.228 0.435 10 0 ACAERN Cc1[nH]nc2nc[nH]c(=S)c12 17060346 343045882 /nfs/dbraw/zinc/04/58/82/343045882.db2.gz QNBUNFVPZANCPT-UHFFFAOYSA-N 0 0 166.209 0.950 10 0 ACAERN O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2O 17104462 343046024 /nfs/dbraw/zinc/04/60/24/343046024.db2.gz YHUQPGPXJUVMNN-JWXFUTCRSA-N 0 0 128.171 0.138 10 0 ACAERN CC1=C(C)C[C@@H](O)[C@@H](O)C1 17163573 343046044 /nfs/dbraw/zinc/04/60/44/343046044.db2.gz VMQLTMBUIHNHTR-OCAPTIKFSA-N 0 0 142.198 0.838 10 0 ACAERN CN(N=O)c1c(Cl)nc[nH]c1=O 17328427 343046420 /nfs/dbraw/zinc/04/64/20/343046420.db2.gz OLVDLKYHFFKBPK-UHFFFAOYSA-N 0 0 188.574 0.541 10 0 ACAERN CN(CC(F)F)CC(C)(C)O 17408371 343046608 /nfs/dbraw/zinc/04/66/08/343046608.db2.gz AMSJCFUBVVUGJC-UHFFFAOYSA-N 0 0 167.199 0.954 10 0 ACAERN CC(=O)NC[C@](C)(O)C(C)C 17548107 343046742 /nfs/dbraw/zinc/04/67/42/343046742.db2.gz GHDNAVHCDNDZNE-QMMMGPOBSA-N 0 0 159.229 0.530 10 0 ACAERN C[C@H](O)CC(=O)NC(C)(C)C 17409355 343046750 /nfs/dbraw/zinc/04/67/50/343046750.db2.gz YNDXRCKFGHLFIP-LURJTMIESA-N 0 0 159.229 0.672 10 0 ACAERN CC(C)(O)CNCC(F)(F)F 17401648 343046872 /nfs/dbraw/zinc/04/68/72/343046872.db2.gz VZVKFCPTELNZRO-UHFFFAOYSA-N 0 0 171.162 0.909 10 0 ACAERN CC1=Cc2cncn2C1=O 18302471 343048322 /nfs/dbraw/zinc/04/83/22/343048322.db2.gz HUTXJWVDYCLZHF-UHFFFAOYSA-N 0 0 134.138 0.940 10 0 ACAERN O=C1N[C@@H]2CCC[C@@H]2CO1 18505378 343048479 /nfs/dbraw/zinc/04/84/79/343048479.db2.gz WPBUYFXDPRXMRX-PHDIDXHHSA-N 0 0 141.170 0.895 10 0 ACAERN Cc1cn2nccc2n1C 18303725 343048490 /nfs/dbraw/zinc/04/84/90/343048490.db2.gz JZPXFVJBVIUBNQ-UHFFFAOYSA-N 0 0 135.170 0.981 10 0 ACAERN CCCNNCCC 19167889 343051611 /nfs/dbraw/zinc/05/16/11/343051611.db2.gz BOOQVRGRSDTZRZ-UHFFFAOYSA-N 0 0 116.208 0.901 10 0 ACAERN CC[C@@H](N)c1nnco1 19676428 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BKBXCHMIMBIPGV-UHFFFAOYSA-N 0 0 133.154 0.750 10 0 ACAERN Cc1[nH]nc2c1C=NCC2 26042859 343087561 /nfs/dbraw/zinc/08/75/61/343087561.db2.gz MOCLVQZXYBBCJW-UHFFFAOYSA-N 0 0 135.170 0.693 10 0 ACAERN Cn1ncc2nccnc21 26058867 343087571 /nfs/dbraw/zinc/08/75/71/343087571.db2.gz RRRIVLVAFKDWCH-UHFFFAOYSA-N 0 0 134.142 0.363 10 0 ACAERN Cc1cnc2nccnn12 26042582 343087588 /nfs/dbraw/zinc/08/75/88/343087588.db2.gz FEUQDCIVULPSEQ-UHFFFAOYSA-N 0 0 134.142 0.433 10 0 ACAERN CC(C)[C@H](C[NH3+])CC(=O)[O-] 26388339 343087804 /nfs/dbraw/zinc/08/78/04/343087804.db2.gz OFCINXZTAMJWLA-LURJTMIESA-N 0 0 145.202 0.692 10 0 ACAERN O=CN[C@@H]1CCC[C@@H]2C[C@@H]21 26321601 343087998 /nfs/dbraw/zinc/08/79/98/343087998.db2.gz LDGKTWLOCDNSFF-GJMOJQLCSA-N 0 0 139.198 0.921 10 0 ACAERN Cc1nnc2ncccc2n1 26490883 343088640 /nfs/dbraw/zinc/08/86/40/343088640.db2.gz TYYIWEFAWZZEOE-UHFFFAOYSA-N 0 0 146.153 0.728 10 0 ACAERN Cc1c(C[NH3+])o[n-]c1=O 26494022 343088662 /nfs/dbraw/zinc/08/86/62/343088662.db2.gz YXXVUCJIQAMZSQ-UHFFFAOYSA-N 0 0 128.131 0.147 10 0 ACAERN CCc1[nH]ccc(=O)c1O 26485539 343088694 /nfs/dbraw/zinc/08/86/94/343088694.db2.gz ZCSPHZQZAPBTHT-UHFFFAOYSA-N 0 0 139.154 0.643 10 0 ACAERN Cc1ncc2c(=O)[nH]cc-2[nH]1 26510179 343089243 /nfs/dbraw/zinc/08/92/43/343089243.db2.gz RLPMYPZFUOXZSR-UHFFFAOYSA-N 0 0 149.153 0.028 10 0 ACAERN CCc1cc(CO)n(C)n1 26545277 343089787 /nfs/dbraw/zinc/08/97/87/343089787.db2.gz MZGOKDCVBGKUJW-UHFFFAOYSA-N 0 0 140.186 0.475 10 0 ACAERN CCc1nn(C)cc1CO 26545594 343089986 /nfs/dbraw/zinc/08/99/86/343089986.db2.gz NDCWWEAEHDKUIX-UHFFFAOYSA-N 0 0 140.186 0.475 10 0 ACAERN CCc1c(CO)cnn1CC 26545606 343090045 /nfs/dbraw/zinc/09/00/45/343090045.db2.gz XXXNKLAANSKAFG-UHFFFAOYSA-N 0 0 154.213 0.958 10 0 ACAERN CCCCc1nc2[nH]ncc2c(=O)[nH]1 26570343 343090259 /nfs/dbraw/zinc/09/02/59/343090259.db2.gz ZLIATIQTXWLKGR-UHFFFAOYSA-N 0 0 192.222 0.989 10 0 ACAERN CN(C)c1ncccn1 27198363 343091281 /nfs/dbraw/zinc/09/12/81/343091281.db2.gz OUMGIYIBWRLOAF-UHFFFAOYSA-N 0 0 123.159 0.543 10 0 ACAERN C[C@H]1CC[C@H]([NH3+])[C@@H]1C(=O)[O-] 27432624 343091413 /nfs/dbraw/zinc/09/14/13/343091413.db2.gz BOROYIIFTARKLX-HCWXCVPCSA-N 0 0 143.186 0.444 10 0 ACAERN Cc1cnn2ccn(C=O)c12 28265461 343091653 /nfs/dbraw/zinc/09/16/53/343091653.db2.gz HYDMDZIUPHIFEH-UHFFFAOYSA-N 0 0 149.153 0.483 10 0 ACAERN CCc1n[nH]c2c1[C@@H](O)CC2 28378545 343091708 /nfs/dbraw/zinc/09/17/08/343091708.db2.gz QSJKUMZGPWNXNZ-ZETCQYMHSA-N 0 0 152.197 0.952 10 0 ACAERN Cc1ccc(=O)n(CCC(N)=S)n1 28022209 343091880 /nfs/dbraw/zinc/09/18/80/343091880.db2.gz KZRXDAHWFSEJKQ-UHFFFAOYSA-N 0 0 197.263 0.228 10 0 ACAERN CCc1n[nH]c2c1[C@H](O)CC2 28378540 343092032 /nfs/dbraw/zinc/09/20/32/343092032.db2.gz QSJKUMZGPWNXNZ-SSDOTTSWSA-N 0 0 152.197 0.952 10 0 ACAERN CC1=CC=C(C)N(N)N1 30678136 343092977 /nfs/dbraw/zinc/09/29/77/343092977.db2.gz RMBGMNMFNJXLMM-UHFFFAOYSA-N 0 0 125.175 0.488 10 0 ACAERN [NH3+]C1CCN(C(=O)[O-])CC1 30731563 343093056 /nfs/dbraw/zinc/09/30/56/343093056.db2.gz NQNQKLBWDARKDG-UHFFFAOYSA-N 0 0 144.174 0.088 10 0 in-man ACAERN C[C@H]1O[C@H](C)C[C@H](O)O1 31361100 343093280 /nfs/dbraw/zinc/09/32/80/343093280.db2.gz XOXZKNZCICKTLL-NGJCXOISSA-N 0 0 132.159 0.476 10 0 ACAERN Cc1ncncn1 31623145 343093778 /nfs/dbraw/zinc/09/37/78/343093778.db2.gz YIUOAAUFVBZQPM-UHFFFAOYSA-N 0 0 95.105 0.180 10 0 ACAERN Cc1cnc2cc(N)nc(N)c2n1 31658588 343093795 /nfs/dbraw/zinc/09/37/95/343093795.db2.gz ZQLOTNQYQYLGHR-UHFFFAOYSA-N 0 0 175.195 0.498 10 0 ACAERN NC1=NC(=O)N[C@H](c2ccccc2)N1 31880088 343094217 /nfs/dbraw/zinc/09/42/17/343094217.db2.gz VLHIXZAPXFUAKW-SSDOTTSWSA-N 0 0 190.206 0.522 10 0 ACAERN NC1=NC(=O)N[C@@H](c2ccccc2)N1 31880091 343094264 /nfs/dbraw/zinc/09/42/64/343094264.db2.gz VLHIXZAPXFUAKW-ZETCQYMHSA-N 0 0 190.206 0.522 10 0 ACAERN C[C@H](SC1=[NH+]CCN1)C(=O)[O-] 31938792 343094873 /nfs/dbraw/zinc/09/48/73/343094873.db2.gz UDEXMGONNGQOTG-BYPYZUCNSA-N 0 0 174.225 0.152 10 0 ACAERN C[C@@H](SC1=[NH+]CCN1)C(=O)[O-] 31938791 343094936 /nfs/dbraw/zinc/09/49/36/343094936.db2.gz UDEXMGONNGQOTG-SCSAIBSYSA-N 0 0 174.225 0.152 10 0 ACAERN CCCCN1C(=O)CC[C@H](N)C1=O 31992821 343095106 /nfs/dbraw/zinc/09/51/06/343095106.db2.gz XISAWFDGAHTQBQ-ZETCQYMHSA-N 0 0 184.239 0.263 10 0 ACAERN C[C@H](N)c1nn2cnnc2s1 32006555 343095744 /nfs/dbraw/zinc/09/57/44/343095744.db2.gz XMIMMRSDTVBPSO-VKHMYHEASA-N 0 0 169.213 0.206 10 0 ACAERN Cc1nnc2sc([C@@H](C)N)nn12 32007684 343096281 /nfs/dbraw/zinc/09/62/81/343096281.db2.gz ZNHNZKYTCFZAFH-GSVOUGTGSA-N 0 0 183.240 0.514 10 0 ACAERN Cc1nnc2sc([C@H](C)N)nn12 32007685 343096378 /nfs/dbraw/zinc/09/63/78/343096378.db2.gz ZNHNZKYTCFZAFH-VKHMYHEASA-N 0 0 183.240 0.514 10 0 ACAERN CCc1nnc2sc([C@@H](C)N)nn12 32009549 343097134 /nfs/dbraw/zinc/09/71/34/343097134.db2.gz RWTYDWQQYGUPRH-SCSAIBSYSA-N 0 0 197.267 0.768 10 0 ACAERN C=C1[C@@H](C(=O)OC)[C@@H]1C(=O)OC 32071108 343097318 /nfs/dbraw/zinc/09/73/18/343097318.db2.gz BBYRCAPYYSBUQL-PHDIDXHHSA-N 0 0 170.164 0.135 10 0 ACAERN Cc1ccoc1[C@H]1NC(=O)NC1=O 32134858 343097790 /nfs/dbraw/zinc/09/77/90/343097790.db2.gz OZDLWMKQMJRVBM-RXMQYKEDSA-N 0 0 180.163 0.469 10 0 ACAERN Cc1[nH]c(=O)[nH]c2cc(=O)ccc1-2 32107242 343097872 /nfs/dbraw/zinc/09/78/72/343097872.db2.gz CLGGHUMCXJWFNW-UHFFFAOYSA-N 0 0 176.175 0.937 10 0 ACAERN Cc1ccn2nc(C)nc2n1 32106431 343097892 /nfs/dbraw/zinc/09/78/92/343097892.db2.gz RWJDANBKQBNXSN-UHFFFAOYSA-N 0 0 148.169 0.741 10 0 ACAERN Cc1cc(NN)n[nH]1 32135975 343098213 /nfs/dbraw/zinc/09/82/13/343098213.db2.gz WHYRCMNYWYQBFX-UHFFFAOYSA-N 0 0 112.136 0.004 10 0 ACAERN CC(=O)C[C@H](C)CO 32157437 343099002 /nfs/dbraw/zinc/09/90/02/343099002.db2.gz NZBRXFKHZBOFBW-YFKPBYRVSA-N 0 0 116.160 0.594 10 0 ACAERN CC(=O)C[C@@H](C)CO 32157434 343099014 /nfs/dbraw/zinc/09/90/14/343099014.db2.gz NZBRXFKHZBOFBW-RXMQYKEDSA-N 0 0 116.160 0.594 10 0 ACAERN CCCOC(=O)NC 32165542 343099465 /nfs/dbraw/zinc/09/94/65/343099465.db2.gz FVDLRCDWHVEWCQ-UHFFFAOYSA-N 0 0 117.148 0.752 10 0 ACAERN CNC(=O)OCC(C)C 32165541 343099504 /nfs/dbraw/zinc/09/95/04/343099504.db2.gz NKDJIJPGIVVJCN-UHFFFAOYSA-N 0 0 131.175 0.998 10 0 ACAERN OC[C@H]1CCCC2(C1)OCCO2 32180589 343099723 /nfs/dbraw/zinc/09/97/23/343099723.db2.gz FTPPLFRLOOBHLN-QMMMGPOBSA-N 0 0 172.224 0.912 10 0 ACAERN CN(C)c1cnc(F)nc1 32179856 343099724 /nfs/dbraw/zinc/09/97/24/343099724.db2.gz UXRCIGCHSIUZPI-UHFFFAOYSA-N 0 0 141.149 0.682 10 0 ACAERN CC(C)C(=O)C(C)(C)O 32210537 343101031 /nfs/dbraw/zinc/10/10/31/343101031.db2.gz XWJXXDDXZUVWBY-UHFFFAOYSA-N 0 0 130.187 0.982 10 0 ACAERN CC(=O)NCC(=O)Cc1ccccc1 32182332 343100061 /nfs/dbraw/zinc/10/00/61/343100061.db2.gz YTVUFVUXKZBJEZ-UHFFFAOYSA-N 0 0 191.230 0.934 10 0 ACAERN Cc1cc(C(N)=O)c(C)cn1 32190448 343100425 /nfs/dbraw/zinc/10/04/25/343100425.db2.gz RPUOFOMXFYXZJS-UHFFFAOYSA-N 0 0 150.181 0.797 10 0 ACAERN Cc1cnc(C(N)=O)c(C)c1 32190342 343100496 /nfs/dbraw/zinc/10/04/96/343100496.db2.gz HYLBQVYDHRCISX-UHFFFAOYSA-N 0 0 150.181 0.797 10 0 ACAERN COc1ccc(C(N)=O)s1 32192843 343100595 /nfs/dbraw/zinc/10/05/95/343100595.db2.gz UEYVBMZUQGQJET-UHFFFAOYSA-N 0 0 157.194 0.856 10 0 ACAERN Oc1cccc2c1C[C@@H](O)[C@H](O)C2 32201464 343100598 /nfs/dbraw/zinc/10/05/98/343100598.db2.gz AUKZSCHMOAPNEN-NXEZZACHSA-N 0 0 180.203 0.213 10 0 ACAERN CCOC(=O)Cc1cnc(C)nc1 32191524 343100628 /nfs/dbraw/zinc/10/06/28/343100628.db2.gz ZBHFICQWNKECFM-UHFFFAOYSA-N 0 0 180.207 0.891 10 0 ACAERN C[C@H]1CCc2[nH]c(=O)[nH]c(=O)c2C1 32205024 343100759 /nfs/dbraw/zinc/10/07/59/343100759.db2.gz ZNZDCMKSVKLRRV-YFKPBYRVSA-N 0 0 180.207 0.188 10 0 ACAERN COC(=O)[C@@H](C)OC(C)C 32210496 343100807 /nfs/dbraw/zinc/10/08/07/343100807.db2.gz YVAHFGLAUJAYAU-ZCFIWIBFSA-N 0 0 146.186 0.973 10 0 ACAERN CCCNN(C)C 32211816 343100844 /nfs/dbraw/zinc/10/08/44/343100844.db2.gz OZBIETPCMMGBGS-UHFFFAOYSA-N 0 0 102.181 0.463 10 0 ACAERN OCc1c[nH]c(C(F)(F)F)n1 32205144 343100870 /nfs/dbraw/zinc/10/08/70/343100870.db2.gz SQTNWNVQTBVLLT-UHFFFAOYSA-N 0 0 166.102 0.921 10 0 ACAERN COC(=O)[C@H](C)OC(C)C 32210500 343100938 /nfs/dbraw/zinc/10/09/38/343100938.db2.gz YVAHFGLAUJAYAU-LURJTMIESA-N 0 0 146.186 0.973 10 0 ACAERN CC(C)C(=O)NC(C)(C)C(N)=O 32209643 343100967 /nfs/dbraw/zinc/10/09/67/343100967.db2.gz BGNCJNZLYHILRY-UHFFFAOYSA-N 0 0 172.228 0.023 10 0 ACAERN CCCN(C)N 32210482 343101004 /nfs/dbraw/zinc/10/10/04/343101004.db2.gz JOFQXPUKJJQCPW-UHFFFAOYSA-N 0 0 88.154 0.202 10 0 ACAERN CCNN(C)C 32211518 343101009 /nfs/dbraw/zinc/10/10/09/343101009.db2.gz TWWCBLSUGOSDIY-UHFFFAOYSA-N 0 0 88.154 0.073 10 0 ACAERN COC(=O)C(C(=O)OC)[C@H](C)CC#N 32217612 343101151 /nfs/dbraw/zinc/10/11/51/343101151.db2.gz BKUFHZUVRBCWEM-ZCFIWIBFSA-N 0 0 199.206 0.498 10 0 ACAERN CCOc1cc(=O)[nH]c(C)n1 32216959 343101241 /nfs/dbraw/zinc/10/12/41/343101241.db2.gz QOHAYIBKEPYUAR-UHFFFAOYSA-N 0 0 154.169 0.477 10 0 ACAERN CN(C)C(=O)N1CCC1 32219123 343101252 /nfs/dbraw/zinc/10/12/52/343101252.db2.gz MZKXVQSPNGBYIF-UHFFFAOYSA-N 0 0 128.175 0.374 10 0 ACAERN OCCC[C@@H]1CO1 32218624 343101299 /nfs/dbraw/zinc/10/12/99/343101299.db2.gz SOGGLVJYVOCYTB-RXMQYKEDSA-N 0 0 102.133 0.158 10 0 ACAERN CC1(NC(N)=O)CC1 32218850 343101365 /nfs/dbraw/zinc/10/13/65/343101365.db2.gz MRZHVUJQIRVWGD-UHFFFAOYSA-N 0 0 114.148 0.207 10 0 ACAERN OCCC[C@H]1CO1 32218625 343101392 /nfs/dbraw/zinc/10/13/92/343101392.db2.gz SOGGLVJYVOCYTB-YFKPBYRVSA-N 0 0 102.133 0.158 10 0 ACAERN COC(=O)C(C(=O)OC)[C@@H](C)CC#N 32217609 343101397 /nfs/dbraw/zinc/10/13/97/343101397.db2.gz BKUFHZUVRBCWEM-LURJTMIESA-N 0 0 199.206 0.498 10 0 ACAERN Cc1cc2c(=O)n(C)cnc2c(C)n1 32223527 343101407 /nfs/dbraw/zinc/10/14/07/343101407.db2.gz QIQYLZMFMGXPQQ-UHFFFAOYSA-N 0 0 189.218 0.945 10 0 ACAERN C[C@@]12CCCCN1N2 32227266 343101466 /nfs/dbraw/zinc/10/14/66/343101466.db2.gz PFJRHQFBMJHYSS-UUEFVBAFSA-N 0 0 112.176 0.707 10 0 ACAERN C[C@]12CCCCN1N2 32227268 343101749 /nfs/dbraw/zinc/10/17/49/343101749.db2.gz PFJRHQFBMJHYSS-XPJFZRNWSA-N 0 0 112.176 0.707 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H]([NH3+])C(=O)[O-] 32297937 343101831 /nfs/dbraw/zinc/10/18/31/343101831.db2.gz ZWBFDKKDVOKLPP-UOWFLXDJSA-N 0 0 129.159 0.054 10 0 ACAERN CN1CCn2cccc2C1=O 32297509 343101907 /nfs/dbraw/zinc/10/19/07/343101907.db2.gz VNPLKHXUZQIWAX-UHFFFAOYSA-N 0 0 150.181 0.574 10 0 ACAERN Cc1[nH]cnc1F 32250593 343102050 /nfs/dbraw/zinc/10/20/50/343102050.db2.gz LRNNCMJNXXIDBZ-UHFFFAOYSA-N 0 0 100.096 0.857 10 0 ACAERN COC(=O)/C=C(/C)CCO 32303338 343102381 /nfs/dbraw/zinc/10/23/81/343102381.db2.gz LQDTWKDEXHPJLV-WAYWQWQTSA-N 0 0 144.170 0.488 10 0 ACAERN C[C@H]1CC(C)(C)NN1 32625267 343102617 /nfs/dbraw/zinc/10/26/17/343102617.db2.gz KFIYRNWFQRDPAG-YFKPBYRVSA-N 0 0 114.192 0.651 10 0 ACAERN Cc1nc2ccsc2c(=O)n1N 32917349 343103953 /nfs/dbraw/zinc/10/39/53/343103953.db2.gz VIBSOBFCDDOMJY-UHFFFAOYSA-N 0 0 181.220 0.480 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NC[C@@H]1CCCO1 33019456 343104234 /nfs/dbraw/zinc/10/42/34/343104234.db2.gz LHIPENYIQJIJCF-XHNCKOQMSA-N 0 0 183.251 0.938 10 0 ACAERN CCn1c(=O)ccc2cnc(N)nc21 33358869 343104279 /nfs/dbraw/zinc/10/42/79/343104279.db2.gz FXXPHJUWVHKKGS-UHFFFAOYSA-N 0 0 190.206 0.394 10 0 ACAERN CN(C)Cc1ncc(CO)s1 33373463 343104768 /nfs/dbraw/zinc/10/47/68/343104768.db2.gz JLIZMAGJQKEVNP-UHFFFAOYSA-N 0 0 172.253 0.697 10 0 ACAERN COC(=O)/C=C(\C)N(C)C 33368603 343104835 /nfs/dbraw/zinc/10/48/35/343104835.db2.gz NQGKRGQTHRGEEM-AATRIKPKSA-N 0 0 143.186 0.625 10 0 ACAERN Cc1cc(N)nc(C)c1C(N)=O 33570032 343105357 /nfs/dbraw/zinc/10/53/57/343105357.db2.gz QVYVRLXPUYUUFL-UHFFFAOYSA-N 0 0 165.196 0.380 10 0 ACAERN Cc1cccc(=O)n1CC(N)=S 33513350 343105374 /nfs/dbraw/zinc/10/53/74/343105374.db2.gz MNQSQRAXWDOHAU-UHFFFAOYSA-N 0 0 182.248 0.443 10 0 ACAERN Cc1ccn(CC(N)=S)c(=O)c1 33513348 343105430 /nfs/dbraw/zinc/10/54/30/343105430.db2.gz JSKATYALPNAPBY-UHFFFAOYSA-N 0 0 182.248 0.443 10 0 ACAERN CCc1ncc(COC)c(N)n1 33506746 343105460 /nfs/dbraw/zinc/10/54/60/343105460.db2.gz GGTLWUZUPFXLAI-UHFFFAOYSA-N 0 0 167.212 0.768 10 0 ACAERN Cc1cccc(NC[C@@H](O)CO)c1 33506679 343105529 /nfs/dbraw/zinc/10/55/29/343105529.db2.gz 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/nfs/dbraw/zinc/12/56/17/343125617.db2.gz HRCDDZRLMDPITL-UHFFFAOYSA-N 0 0 167.212 0.619 10 0 ACAERN CNC(=O)[C@H](C)NCC(F)(F)F 34937950 343126049 /nfs/dbraw/zinc/12/60/49/343126049.db2.gz GLJYXAXLIBBEHQ-BYPYZUCNSA-N 0 0 184.161 0.273 10 0 ACAERN C[C@H](NCC(F)(F)F)C(=O)N(C)C 34937962 343126108 /nfs/dbraw/zinc/12/61/08/343126108.db2.gz UHXSTCWCRGPSSW-YFKPBYRVSA-N 0 0 198.188 0.615 10 0 ACAERN CN(C)C(=O)COc1cccnc1N 34957976 343126448 /nfs/dbraw/zinc/12/64/48/343126448.db2.gz IJTVEEMPEJAJQA-UHFFFAOYSA-N 0 0 195.222 0.131 10 0 ACAERN CNC(=O)[C@H](C)Oc1cccnc1N 34957945 343126487 /nfs/dbraw/zinc/12/64/87/343126487.db2.gz ZWWDOVVLYWVMDL-LURJTMIESA-N 0 0 195.222 0.177 10 0 ACAERN C[C@]1(C2CC2)CC(=O)NC1=O 34975148 343126703 /nfs/dbraw/zinc/12/67/03/343126703.db2.gz QQANZJSCZVAXDN-MRVPVSSYSA-N 0 0 153.181 0.449 10 0 ACAERN Nc1nncc(-c2ccncc2)n1 34959352 343126733 /nfs/dbraw/zinc/12/67/33/343126733.db2.gz LNDYSAHRRLHQSU-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CN(C)CC(=O)c1ccc(O)cc1O 34989562 343126958 /nfs/dbraw/zinc/12/69/58/343126958.db2.gz ZXTONCKDAHAVAG-UHFFFAOYSA-N 0 0 195.218 0.842 10 0 ACAERN Cc1nnc([C@H]2CCCO2)[nH]1 34979027 343126994 /nfs/dbraw/zinc/12/69/94/343126994.db2.gz ZWKYTGRJXVFJKT-ZCFIWIBFSA-N 0 0 153.185 0.965 10 0 ACAERN CN(C)CC(=O)c1ccc[nH]1 34989565 343127149 /nfs/dbraw/zinc/12/71/49/343127149.db2.gz CAWNNKVVVFEJFG-UHFFFAOYSA-N 0 0 152.197 0.759 10 0 ACAERN Cc1nnc([C@@H]2CCCO2)[nH]1 34979026 343127254 /nfs/dbraw/zinc/12/72/54/343127254.db2.gz ZWKYTGRJXVFJKT-LURJTMIESA-N 0 0 153.185 0.965 10 0 ACAERN CC(C)[C@H](C)NC(=O)c1c[nH]nc1N 34976318 343127293 /nfs/dbraw/zinc/12/72/93/343127293.db2.gz QMPZLVJEIIIANU-LURJTMIESA-N 0 0 196.254 0.766 10 0 ACAERN O=C1CNC2(CCCCCC2)N1 35015955 343127372 /nfs/dbraw/zinc/12/73/72/343127372.db2.gz KSMALDDZZIOSAL-UHFFFAOYSA-N 0 0 168.240 0.756 10 0 ACAERN CC(C)C[C@]1(C)NCC(=O)N1 35015961 343127484 /nfs/dbraw/zinc/12/74/84/343127484.db2.gz MEZSXGLKKCOBPE-MRVPVSSYSA-N 0 0 156.229 0.468 10 0 ACAERN Cc1cc(NCCO)n2ncnc2c1 35047904 343127553 /nfs/dbraw/zinc/12/75/53/343127553.db2.gz VBCPKPTZSSWSCX-UHFFFAOYSA-N 0 0 192.222 0.442 10 0 ACAERN CC(C)C[C@@]1(C)NCC(=O)N1 35015963 343127756 /nfs/dbraw/zinc/12/77/56/343127756.db2.gz MEZSXGLKKCOBPE-QMMMGPOBSA-N 0 0 156.229 0.468 10 0 ACAERN CC(C)c1[nH]nc2c(=O)[nH]c(=O)[nH]c12 35086639 343127763 /nfs/dbraw/zinc/12/77/63/343127763.db2.gz GBBMQCCFXDEIJH-UHFFFAOYSA-N 0 0 194.194 0.475 10 0 ACAERN CN(Cc1cccnc1)C(N)=O 35149842 343128726 /nfs/dbraw/zinc/12/87/26/343128726.db2.gz GWKBWEFRXAEOKL-UHFFFAOYSA-N 0 0 165.196 0.592 10 0 ACAERN CCCN1C(=O)[C@@H]2CCCN2C1=O 35149337 343128782 /nfs/dbraw/zinc/12/87/82/343128782.db2.gz GDCNJYBKWARHBF-ZETCQYMHSA-N 0 0 182.223 0.823 10 0 ACAERN C[C@H](Nc1ccccn1)C(N)=O 35149151 343128829 /nfs/dbraw/zinc/12/88/29/343128829.db2.gz AXRVCXKIJKDJMR-LURJTMIESA-N 0 0 165.196 0.367 10 0 ACAERN CCCN1C(=O)[C@H]2CCCN2C1=O 35149338 343128863 /nfs/dbraw/zinc/12/88/63/343128863.db2.gz GDCNJYBKWARHBF-SSDOTTSWSA-N 0 0 182.223 0.823 10 0 ACAERN Cc1n[nH]c(C)c1NC(N)=S 35133713 343128892 /nfs/dbraw/zinc/12/88/92/343128892.db2.gz WGBBGRSYZZEWHX-UHFFFAOYSA-N 0 0 170.241 0.682 10 0 ACAERN CCCN1C(=O)CCNC1=O 35141781 343128919 /nfs/dbraw/zinc/12/89/19/343128919.db2.gz WHKAMAUWPXFMKY-UHFFFAOYSA-N 0 0 156.185 0.338 10 0 ACAERN CC(C)N1C(=O)CN(C)C1=O 35133090 343128983 /nfs/dbraw/zinc/12/89/83/343128983.db2.gz IFUCLLDLONIGJB-UHFFFAOYSA-N 0 0 156.185 0.289 10 0 ACAERN COC(=O)CNC(=O)c1ccsc1 35161117 343129192 /nfs/dbraw/zinc/12/91/92/343129192.db2.gz NDOJKOZXIQJOEA-UHFFFAOYSA-N 0 0 199.231 0.651 10 0 ACAERN CSCCC(=O)NCCCO 35202842 343129826 /nfs/dbraw/zinc/12/98/26/343129826.db2.gz HXINLPUDQGWXHE-UHFFFAOYSA-N 0 0 177.269 0.238 10 0 ACAERN CC[C@H](CO)NC(=O)CSC 35205374 343129841 /nfs/dbraw/zinc/12/98/41/343129841.db2.gz IISDBZATYWXGQI-ZCFIWIBFSA-N 0 0 177.269 0.237 10 0 ACAERN CSCCC(=O)N[C@H](C)CO 35203976 343129903 /nfs/dbraw/zinc/12/99/03/343129903.db2.gz NBWAWRNEJZWXDW-ZCFIWIBFSA-N 0 0 177.269 0.237 10 0 ACAERN CC[C@H](CO)NC(=O)CCSC 35203312 343129979 /nfs/dbraw/zinc/12/99/79/343129979.db2.gz BLIJJHFQOIPKET-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN O[C@H]1CCC=C(C(F)(F)F)[C@H]1O 35241836 343130301 /nfs/dbraw/zinc/13/03/01/343130301.db2.gz GERNUEWTXSCKBQ-NTSWFWBYSA-N 0 0 182.141 0.991 10 0 ACAERN CC(C)[C@H](C)N(C)S(N)(=O)=O 35237215 343130352 /nfs/dbraw/zinc/13/03/52/343130352.db2.gz PMUGDOILULAMMF-LURJTMIESA-N 0 0 180.273 0.166 10 0 ACAERN CN(Cc1ccncc1)C(N)=O 35207646 343130360 /nfs/dbraw/zinc/13/03/60/343130360.db2.gz KUABKYDULSETRU-UHFFFAOYSA-N 0 0 165.196 0.592 10 0 ACAERN CCCN1C(=O)N[C@H](C)C1=O 35216730 343130417 /nfs/dbraw/zinc/13/04/17/343130417.db2.gz HLRKSVSCRAIKFE-RXMQYKEDSA-N 0 0 156.185 0.337 10 0 ACAERN CCCN1C(=O)N[C@@H](C)C1=O 35216728 343130440 /nfs/dbraw/zinc/13/04/40/343130440.db2.gz HLRKSVSCRAIKFE-YFKPBYRVSA-N 0 0 156.185 0.337 10 0 ACAERN CC(C)[C@@H](C)N(C)S(N)(=O)=O 35237214 343130443 /nfs/dbraw/zinc/13/04/43/343130443.db2.gz PMUGDOILULAMMF-ZCFIWIBFSA-N 0 0 180.273 0.166 10 0 ACAERN CCCC[C@H]1CN(CC)C(=O)CN1 35270147 343130608 /nfs/dbraw/zinc/13/06/08/343130608.db2.gz ZXSAOHWGLPCNLF-VIFPVBQESA-N 0 0 184.283 0.997 10 0 ACAERN CCCC[C@H]1CN(C)C(=O)CN1 35270151 343130625 /nfs/dbraw/zinc/13/06/25/343130625.db2.gz YORVOKCEUQTEAO-QMMMGPOBSA-N 0 0 170.256 0.607 10 0 ACAERN CC[C@@H]1CN(CC)C(=O)CN1 35270121 343130652 /nfs/dbraw/zinc/13/06/52/343130652.db2.gz IYZRHXDFJURKOL-SSDOTTSWSA-N 0 0 156.229 0.217 10 0 ACAERN CCCC[C@@H]1CN(C)C(=O)CN1 35270153 343130666 /nfs/dbraw/zinc/13/06/66/343130666.db2.gz YORVOKCEUQTEAO-MRVPVSSYSA-N 0 0 170.256 0.607 10 0 ACAERN CCCC[C@@H]1CN(CC)C(=O)CN1 35270148 343130833 /nfs/dbraw/zinc/13/08/33/343130833.db2.gz ZXSAOHWGLPCNLF-SECBINFHSA-N 0 0 184.283 0.997 10 0 ACAERN Cc1c(N)cccc1OCCO 35283069 343131149 /nfs/dbraw/zinc/13/11/49/343131149.db2.gz YMBOXQKZIPXOEK-UHFFFAOYSA-N 0 0 167.208 0.948 10 0 ACAERN Cc1c(N)cccc1OCC(N)=O 35283221 343131181 /nfs/dbraw/zinc/13/11/81/343131181.db2.gz COJFNURPGHGHIZ-UHFFFAOYSA-N 0 0 180.207 0.441 10 0 ACAERN Cc1c(N)cccc1O[C@@H](C)C(N)=O 35283009 343131213 /nfs/dbraw/zinc/13/12/13/343131213.db2.gz VIPIOCQACQUXFC-ZETCQYMHSA-N 0 0 194.234 0.830 10 0 ACAERN Cc1cc(NCCO)ccc1N 35277838 343131255 /nfs/dbraw/zinc/13/12/55/343131255.db2.gz YJQCPPZYIKJFNQ-UHFFFAOYSA-N 0 0 166.224 0.981 10 0 ACAERN Cc1cc(N(C)CC(N)=O)ccc1N 35278290 343131346 /nfs/dbraw/zinc/13/13/46/343131346.db2.gz IBUOIEBQPCUJEH-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN Cc1cccc(O[C@H](C)C(N)=O)c1N 35283451 343131349 /nfs/dbraw/zinc/13/13/49/343131349.db2.gz BLEYLPATABVJOK-SSDOTTSWSA-N 0 0 194.234 0.830 10 0 ACAERN CNC(=O)COc1cccc(N)c1C 35283148 343131381 /nfs/dbraw/zinc/13/13/81/343131381.db2.gz GKKGZHNUKRAQIV-UHFFFAOYSA-N 0 0 194.234 0.702 10 0 ACAERN CCc1noc(-c2c[nH]nc2N)n1 35279375 343131434 /nfs/dbraw/zinc/13/14/34/343131434.db2.gz SOTULCNOSDSCGQ-UHFFFAOYSA-N 0 0 179.183 0.604 10 0 ACAERN CCc1nc(O)c(CC)c(=O)[nH]1 35287793 343131823 /nfs/dbraw/zinc/13/18/23/343131823.db2.gz IKNUSGCSGWXDGY-UHFFFAOYSA-N 0 0 168.196 0.600 10 0 ACAERN CCc1nc(O)c(C)c(=O)[nH]1 35287792 343131910 /nfs/dbraw/zinc/13/19/10/343131910.db2.gz UWGNFDTUBKMYFH-UHFFFAOYSA-N 0 0 154.169 0.346 10 0 ACAERN C[C@H](CO)N1CCC(=O)CC1 35322888 343132063 /nfs/dbraw/zinc/13/20/63/343132063.db2.gz ZDSPIKGNUFEXEZ-SSDOTTSWSA-N 0 0 157.213 0.032 10 0 ACAERN C[C@@H](CO)N1CCC(=O)CC1 35322896 343132132 /nfs/dbraw/zinc/13/21/32/343132132.db2.gz ZDSPIKGNUFEXEZ-ZETCQYMHSA-N 0 0 157.213 0.032 10 0 ACAERN C=CS(=O)(=O)N1CCCCC1 35322827 343132305 /nfs/dbraw/zinc/13/23/05/343132305.db2.gz OQMNWQODLIDJCA-UHFFFAOYSA-N 0 0 175.253 0.946 10 0 in-vitro ACAERN CN(C)c1nc2ccccn2c1CO 35433746 343132825 /nfs/dbraw/zinc/13/28/25/343132825.db2.gz URYMPNLZSCPMBQ-UHFFFAOYSA-N 0 0 191.234 0.893 10 0 ACAERN CC[C@H](N)c1nc(-c2nc[nH]n2)no1 35411474 343132834 /nfs/dbraw/zinc/13/28/34/343132834.db2.gz AHNNHYFZVGWAHG-BYPYZUCNSA-N 0 0 194.198 0.265 10 0 ACAERN Cc1cnc(N)cc1CO 35569815 343133000 /nfs/dbraw/zinc/13/30/00/343133000.db2.gz CMQMMKOZGHFYJM-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN C[C@H](O)c1ccc2[nH]c(=O)[nH]c2c1 35598600 343133135 /nfs/dbraw/zinc/13/31/35/343133135.db2.gz FYEHLNHUYVUMGS-YFKPBYRVSA-N 0 0 178.191 0.910 10 0 ACAERN CCc1noc2nc(C)[nH]c(=O)c12 35537751 343133365 /nfs/dbraw/zinc/13/33/65/343133365.db2.gz YSOVAYJKWADTTE-UHFFFAOYSA-N 0 0 179.179 0.782 10 0 ACAERN C[C@H](O)CNC(=O)c1ccccc1N 35599149 343133522 /nfs/dbraw/zinc/13/35/22/343133522.db2.gz UTNRIDGXESBTTC-ZETCQYMHSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@H](CO)NC(=O)c1ccccc1N 35599239 343133625 /nfs/dbraw/zinc/13/36/25/343133625.db2.gz BPTVGPHRTVRXCI-SSDOTTSWSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@H](O)CNC(=O)c1ccc(N)cc1 35599133 343133727 /nfs/dbraw/zinc/13/37/27/343133727.db2.gz MBROTHMRHYRZHF-ZETCQYMHSA-N 0 0 194.234 0.379 10 0 ACAERN C[C@H](CO)Nc1ccc(N)nc1 35600406 343133743 /nfs/dbraw/zinc/13/37/43/343133743.db2.gz HSFUXVPWJFHSDL-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN C[C@H](CO)Nc1ccc(N)cn1 35600449 343133795 /nfs/dbraw/zinc/13/37/95/343133795.db2.gz CERNUWOFMUXIDR-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN C[C@H](O)CNC(=O)c1cccc(N)c1 35599142 343133821 /nfs/dbraw/zinc/13/38/21/343133821.db2.gz FIMPDZWOHYBAFI-ZETCQYMHSA-N 0 0 194.234 0.379 10 0 ACAERN CSCCC(=O)NC(C)(C)CO 35607602 343134552 /nfs/dbraw/zinc/13/45/52/343134552.db2.gz YWBUXAKEQUJUBR-UHFFFAOYSA-N 0 0 191.296 0.627 10 0 ACAERN CC(C)NC(=O)N[C@H](C)CO 35609485 343134688 /nfs/dbraw/zinc/13/46/88/343134688.db2.gz QANWUFRNBXFOML-ZCFIWIBFSA-N 0 0 160.217 0.075 10 0 ACAERN C[C@H](CO)NC(=O)c1ccc(O)cc1 35608901 343134705 /nfs/dbraw/zinc/13/47/05/343134705.db2.gz VIGMGQTZMIIPAR-SSDOTTSWSA-N 0 0 195.218 0.503 10 0 ACAERN C[C@H](CO)NC(=O)NC(C)(C)C 35609471 343134751 /nfs/dbraw/zinc/13/47/51/343134751.db2.gz UJXJSHHNQUFPFX-ZCFIWIBFSA-N 0 0 174.244 0.465 10 0 ACAERN C[C@H](CO)NC(=O)c1cccc(O)c1 35609171 343134769 /nfs/dbraw/zinc/13/47/69/343134769.db2.gz RITWHGVATRMOPL-SSDOTTSWSA-N 0 0 195.218 0.503 10 0 ACAERN CN(C)C(=O)c1cc(NN)ccn1 35672818 343136567 /nfs/dbraw/zinc/13/65/67/343136567.db2.gz BXSAGAVYCOUNOA-UHFFFAOYSA-N 0 0 180.211 0.069 10 0 ACAERN CNC(=O)COc1cc(N)ccc1C 35678211 343136599 /nfs/dbraw/zinc/13/65/99/343136599.db2.gz JIQHKDIPFZTNER-UHFFFAOYSA-N 0 0 194.234 0.702 10 0 ACAERN NC(=O)c1cc(=S)cc[nH]1 35672953 343136707 /nfs/dbraw/zinc/13/67/07/343136707.db2.gz DXXXMWFYYGTTAA-UHFFFAOYSA-N 0 0 154.194 0.469 10 0 ACAERN C[C@H](NC(=S)NN)c1ccccn1 35695158 343136960 /nfs/dbraw/zinc/13/69/60/343136960.db2.gz KOKXFWVUDJDPOY-LURJTMIESA-N 0 0 196.279 0.480 10 0 ACAERN CN(Cc1ccco1)C(N)=S 35701847 343136968 /nfs/dbraw/zinc/13/69/68/343136968.db2.gz JYTWRTHPLZEELT-UHFFFAOYSA-N 0 0 170.237 0.955 10 0 ACAERN Cc1cc(C)nc(-n2cc(N)cn2)n1 35728302 343137055 /nfs/dbraw/zinc/13/70/55/343137055.db2.gz GPQBMXHWCHPMAC-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@H](NC(N)=S)c1ccccn1 35694819 343137151 /nfs/dbraw/zinc/13/71/51/343137151.db2.gz IHFHVIRVDOETBP-LURJTMIESA-N 0 0 181.264 0.976 10 0 ACAERN C[C@H](NC(N)=S)c1ccncc1 35693463 343137222 /nfs/dbraw/zinc/13/72/22/343137222.db2.gz MOGKBFHJDPEFOG-LURJTMIESA-N 0 0 181.264 0.976 10 0 ACAERN C[C@H](NC(N)=S)c1cccnc1 35692122 343137316 /nfs/dbraw/zinc/13/73/16/343137316.db2.gz IJUYHECBVFSVBY-LURJTMIESA-N 0 0 181.264 0.976 10 0 ACAERN C[C@H](NC(=S)NN)c1cccnc1 35692318 343137341 /nfs/dbraw/zinc/13/73/41/343137341.db2.gz COVZVRIBGXWRKM-LURJTMIESA-N 0 0 196.279 0.480 10 0 ACAERN C[C@H](C1CC1)n1c(N)cc(=O)[nH]c1=O 35733765 343137428 /nfs/dbraw/zinc/13/74/28/343137428.db2.gz GOGNUNDHBGZPME-RXMQYKEDSA-N 0 0 195.222 0.090 10 0 ACAERN C[C@H](NC(N)=S)[C@H]1CCCO1 35734842 343137669 /nfs/dbraw/zinc/13/76/69/343137669.db2.gz RKAJYMHLYQXBGC-NTSWFWBYSA-N 0 0 174.269 0.387 10 0 ACAERN Cc1nn(-c2ncccn2)c(C)c1N 35731053 343137693 /nfs/dbraw/zinc/13/76/93/343137693.db2.gz RJTKELCKDDWLDP-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@H]([C@H]1CCCO1)N1CCC(=O)C1 35735946 343137975 /nfs/dbraw/zinc/13/79/75/343137975.db2.gz RHVVPOQRWOONLF-PSASIEDQSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@H]([C@@H]1CCCO1)N1C(=O)C=CC1=O 35736004 343138028 /nfs/dbraw/zinc/13/80/28/343138028.db2.gz KVSATAPSXJMKAW-SFYZADRCSA-N 0 0 195.218 0.479 10 0 ACAERN C[C@H]([C@@H]1CCCO1)N1CCC(=O)C1 35735944 343138059 /nfs/dbraw/zinc/13/80/59/343138059.db2.gz RHVVPOQRWOONLF-SCZZXKLOSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@H]([C@H]1CCCO1)N1C(=O)C=CC1=O 35736006 343138104 /nfs/dbraw/zinc/13/81/04/343138104.db2.gz KVSATAPSXJMKAW-HTQZYQBOSA-N 0 0 195.218 0.479 10 0 ACAERN COC(=O)CN[C@@H](C)[C@H]1CCCO1 35735729 343138118 /nfs/dbraw/zinc/13/81/18/343138118.db2.gz CZDVUYPYCCGRIL-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@@H]([C@H]1CCCO1)N1C(=O)C=CC1=O 35736005 343138166 /nfs/dbraw/zinc/13/81/66/343138166.db2.gz KVSATAPSXJMKAW-JGVFFNPUSA-N 0 0 195.218 0.479 10 0 ACAERN CC1N=NC(=S)N1c1cnn(C)c1 35738103 343138173 /nfs/dbraw/zinc/13/81/73/343138173.db2.gz GZSKZTPDBITPQH-UHFFFAOYSA-N 0 0 195.251 0.598 10 0 ACAERN C[C@H](NC(=S)NN)c1ccco1 35739524 343138191 /nfs/dbraw/zinc/13/81/91/343138191.db2.gz MBCBULTXOBMEQG-YFKPBYRVSA-N 0 0 185.252 0.678 10 0 ACAERN C=CCOC[C@@H](C)C(=O)OC 35756084 343138303 /nfs/dbraw/zinc/13/83/03/343138303.db2.gz NAYVHOWMKULZTH-SSDOTTSWSA-N 0 0 158.197 0.998 10 0 ACAERN C[C@H](C[NH2+]C[C@H]1CCCO1)C(=O)[O-] 35758195 343138441 /nfs/dbraw/zinc/13/84/41/343138441.db2.gz XHLKAMRRSGOJCO-HTQZYQBOSA-N 0 0 187.239 0.476 10 0 ACAERN CC(C)NC(=O)Nc1cn[nH]c1 35764560 343138771 /nfs/dbraw/zinc/13/87/71/343138771.db2.gz NZCMMSPYIFHUTB-UHFFFAOYSA-N 0 0 168.200 0.940 10 0 ACAERN CC1=CC(=O)N(c2cn[nH]c2)C1=O 35764199 343138883 /nfs/dbraw/zinc/13/88/83/343138883.db2.gz QWMSXOGVNJCJAY-UHFFFAOYSA-N 0 0 177.163 0.229 10 0 ACAERN CCn1cc(N2CN=NC2=S)cn1 35781800 343139133 /nfs/dbraw/zinc/13/91/33/343139133.db2.gz SUWQDEQBVZTIRL-UHFFFAOYSA-N 0 0 195.251 0.772 10 0 ACAERN CCn1cc(NC(N)=S)cn1 35781164 343139138 /nfs/dbraw/zinc/13/91/38/343139138.db2.gz FNWMQIZBZYHMDS-UHFFFAOYSA-N 0 0 170.241 0.559 10 0 ACAERN C[C@H]1CO[C@H](C)CN1C(N)=S 35786449 343139216 /nfs/dbraw/zinc/13/92/16/343139216.db2.gz QPHVQGXQUMWMMK-NTSWFWBYSA-N 0 0 174.269 0.339 10 0 ACAERN COC(=O)CCN1CCOC[C@H]1C 35777247 343139218 /nfs/dbraw/zinc/13/92/18/343139218.db2.gz HSLXXLAUXWNNPZ-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN C[C@H]1CN(C(N)=S)[C@@H](C)CO1 35786452 343139232 /nfs/dbraw/zinc/13/92/32/343139232.db2.gz QPHVQGXQUMWMMK-WDSKDSINSA-N 0 0 174.269 0.339 10 0 ACAERN C[C@@H]1CN(C(N)=S)[C@H](C)CO1 35786441 343139275 /nfs/dbraw/zinc/13/92/75/343139275.db2.gz QPHVQGXQUMWMMK-PHDIDXHHSA-N 0 0 174.269 0.339 10 0 ACAERN C[C@H]1COCC[N@H+]1[C@@H](C)CC(=O)[O-] 35777137 343139336 /nfs/dbraw/zinc/13/93/36/343139336.db2.gz VLIUTESNTYQYIB-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN COC(=O)CCN1CCOC[C@@H]1C 35777250 343139389 /nfs/dbraw/zinc/13/93/89/343139389.db2.gz HSLXXLAUXWNNPZ-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN C[C@H]1CN(C(N)=S)[C@H](C)CO1 35786445 343139468 /nfs/dbraw/zinc/13/94/68/343139468.db2.gz QPHVQGXQUMWMMK-RITPCOANSA-N 0 0 174.269 0.339 10 0 ACAERN O=C1O[C@@H](CO)c2ccccc21 35784150 343139480 /nfs/dbraw/zinc/13/94/80/343139480.db2.gz VHNPUSDRWNRJOU-QMMMGPOBSA-N 0 0 164.160 0.890 10 0 ACAERN Cc1n[nH]c(=S)n1[C@@H](C)C(N)=O 35796056 343139600 /nfs/dbraw/zinc/13/96/00/343139600.db2.gz DLHUIPBVMBANEU-VKHMYHEASA-N 0 0 186.240 0.295 10 0 ACAERN Cc1cc(N)ccc1N[C@@H](C)C(N)=O 35794003 343139540 /nfs/dbraw/zinc/13/95/40/343139540.db2.gz GNXWZDWQNDIUCX-ZETCQYMHSA-N 0 0 193.250 0.863 10 0 ACAERN Cc1ccc(N[C@H](C)C(N)=O)nc1 35795736 343139563 /nfs/dbraw/zinc/13/95/63/343139563.db2.gz ODMWHLKJZIAXCK-SSDOTTSWSA-N 0 0 179.223 0.676 10 0 ACAERN Cc1ncc2c(n1)NC=NC2 35854878 343139596 /nfs/dbraw/zinc/13/95/96/343139596.db2.gz CSMPTERAYATUMH-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN Cc1csc(N[C@H](C)C(N)=O)n1 35795774 343139619 /nfs/dbraw/zinc/13/96/19/343139619.db2.gz WMROVZNDPKWGSY-RXMQYKEDSA-N 0 0 185.252 0.737 10 0 ACAERN Cc1ccc(N[C@@H](C)C(N)=O)nc1 35795732 343139678 /nfs/dbraw/zinc/13/96/78/343139678.db2.gz ODMWHLKJZIAXCK-ZETCQYMHSA-N 0 0 179.223 0.676 10 0 ACAERN C[C@H](Nc1cccc(N)c1)C(N)=O 35794027 343139696 /nfs/dbraw/zinc/13/96/96/343139696.db2.gz JWZHAGTUIVZUJF-LURJTMIESA-N 0 0 179.223 0.555 10 0 ACAERN Cc1n[nH]c(=S)n1[C@H](C)C(N)=O 35796060 343139698 /nfs/dbraw/zinc/13/96/98/343139698.db2.gz DLHUIPBVMBANEU-GSVOUGTGSA-N 0 0 186.240 0.295 10 0 ACAERN CCOC(=O)C(=O)C1=COCC1 35837179 343139709 /nfs/dbraw/zinc/13/97/09/343139709.db2.gz LNIOLRGPCMYXIC-UHFFFAOYSA-N 0 0 170.164 0.423 10 0 ACAERN Cc1cc(N[C@H](C)C(N)=O)ccc1N 35793935 343139720 /nfs/dbraw/zinc/13/97/20/343139720.db2.gz HWPLZBLIJAZFKI-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN C[C@H](Nc1ccc(F)cc1N)C(N)=O 35794069 343139743 /nfs/dbraw/zinc/13/97/43/343139743.db2.gz PKEQTSQDIXAXPI-YFKPBYRVSA-N 0 0 197.213 0.694 10 0 ACAERN Cc1csc(N[C@@H](C)C(N)=O)n1 35795770 343139807 /nfs/dbraw/zinc/13/98/07/343139807.db2.gz WMROVZNDPKWGSY-YFKPBYRVSA-N 0 0 185.252 0.737 10 0 ACAERN COC(=O)[C@H](CC(C)C)NO 35904559 343139964 /nfs/dbraw/zinc/13/99/64/343139964.db2.gz XWAGBWOMEULUKS-LURJTMIESA-N 0 0 161.201 0.553 10 0 ACAERN CC[C@H](O)Cc1ncc[nH]1 35881847 343140001 /nfs/dbraw/zinc/14/00/01/343140001.db2.gz NJMQJRKTXWHCHA-LURJTMIESA-N 0 0 140.186 0.723 10 0 ACAERN CC[C@@H](O)Cc1ncc[nH]1 35881848 343140064 /nfs/dbraw/zinc/14/00/64/343140064.db2.gz NJMQJRKTXWHCHA-ZCFIWIBFSA-N 0 0 140.186 0.723 10 0 ACAERN CC(=O)CC(=O)N1CCCC[C@H]1CO 36136994 343140250 /nfs/dbraw/zinc/14/02/50/343140250.db2.gz PEQFCXMFYQYOPI-VIFPVBQESA-N 0 0 199.250 0.339 10 0 ACAERN CN(C)C(=O)N1CCC[C@@H](CO)C1 36138419 343140284 /nfs/dbraw/zinc/14/02/84/343140284.db2.gz WWTNGBZFZQOYSI-MRVPVSSYSA-N 0 0 186.255 0.372 10 0 ACAERN CN(C)C(=O)NCC(C)(C)O 36111298 343140314 /nfs/dbraw/zinc/14/03/14/343140314.db2.gz MDAOEMKQEPZGNM-UHFFFAOYSA-N 0 0 160.217 0.029 10 0 ACAERN CC(=O)CC(=O)N1CCCC[C@@H]1CO 36136992 343140441 /nfs/dbraw/zinc/14/04/41/343140441.db2.gz PEQFCXMFYQYOPI-SECBINFHSA-N 0 0 199.250 0.339 10 0 ACAERN CN(C)C(=O)N1CCC[C@H](CO)C1 36138417 343140471 /nfs/dbraw/zinc/14/04/71/343140471.db2.gz WWTNGBZFZQOYSI-QMMMGPOBSA-N 0 0 186.255 0.372 10 0 ACAERN CCc1nc2nc(C)cc(N)n2n1 36138781 343140498 /nfs/dbraw/zinc/14/04/98/343140498.db2.gz ZXWQTHVPNZECDD-UHFFFAOYSA-N 0 0 177.211 0.577 10 0 ACAERN CSCC(=O)N(CCO)C1CC1 36130196 343140554 /nfs/dbraw/zinc/14/05/54/343140554.db2.gz SELCLYISZBLCIG-UHFFFAOYSA-N 0 0 189.280 0.333 10 0 ACAERN C[C@H](NC(=O)c1cn[nH]c1)C1CC1 36163588 343140730 /nfs/dbraw/zinc/14/07/30/343140730.db2.gz GYODTLVSMUIIQL-LURJTMIESA-N 0 0 179.223 0.938 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)NC1CC1 36164867 343141125 /nfs/dbraw/zinc/14/11/25/343141125.db2.gz RCYPFPMVQBDVEE-UHFFFAOYSA-N 0 0 179.223 0.919 10 0 ACAERN CNC(=O)c1c(C)n[nH]c1C 36164896 343141210 /nfs/dbraw/zinc/14/12/10/343141210.db2.gz KENQMWBRJFLRIP-UHFFFAOYSA-N 0 0 153.185 0.386 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)NC[C@H](C)O 36166586 343141274 /nfs/dbraw/zinc/14/12/74/343141274.db2.gz OUIOLYCWKFLSIR-YFKPBYRVSA-N 0 0 197.238 0.137 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)N(C)C 36165923 343141327 /nfs/dbraw/zinc/14/13/27/343141327.db2.gz RDVNDTWZQDOBJH-UHFFFAOYSA-N 0 0 167.212 0.728 10 0 ACAERN CC1(C)CN(C(N)=S)CCO1 36232300 343142056 /nfs/dbraw/zinc/14/20/56/343142056.db2.gz JZMLWUVGXXDKBN-UHFFFAOYSA-N 0 0 174.269 0.341 10 0 ACAERN Cc1c[nH+]c(NCC(=O)[O-])c(N)c1 36226343 343142256 /nfs/dbraw/zinc/14/22/56/343142256.db2.gz IHVFBBPHIPXCBX-UHFFFAOYSA-N 0 0 181.195 0.469 10 0 ACAERN Cc1cc[nH+]c(NCC(=O)[O-])c1N 36244823 343142727 /nfs/dbraw/zinc/14/27/27/343142727.db2.gz CELBDUHIPAZSMX-UHFFFAOYSA-N 0 0 181.195 0.469 10 0 ACAERN Cc1cc(NCC(=O)[O-])[nH+]cc1N 36244961 343142915 /nfs/dbraw/zinc/14/29/15/343142915.db2.gz KXXKCLWUYYICOA-UHFFFAOYSA-N 0 0 181.195 0.469 10 0 ACAERN CN(C)Cc1nnc2ccc(N)cn12 36275856 343143376 /nfs/dbraw/zinc/14/33/76/343143376.db2.gz PHUCTVHPBAFYBJ-UHFFFAOYSA-N 0 0 191.238 0.373 10 0 ACAERN CN(C(N)=S)C1CCOCC1 36320808 343143684 /nfs/dbraw/zinc/14/36/84/343143684.db2.gz QLSJHWJXFLAHPP-UHFFFAOYSA-N 0 0 174.269 0.341 10 0 ACAERN C[C@H](C(=O)[O-])[N@H+](C)C1CCOCC1 36321822 343143921 /nfs/dbraw/zinc/14/39/21/343143921.db2.gz IBXSLZUVSRCTEJ-SSDOTTSWSA-N 0 0 187.239 0.570 10 0 ACAERN Cc1nn(C)c(SCCO)c1N 36335920 343144468 /nfs/dbraw/zinc/14/44/68/343144468.db2.gz OSHHPMICSXAXGT-UHFFFAOYSA-N 0 0 187.268 0.395 10 0 ACAERN O=S1(=O)N[C@H](c2ccccc2)CO1 36372875 343144622 /nfs/dbraw/zinc/14/46/22/343144622.db2.gz OLVRLPPNORZBKC-QMMMGPOBSA-N 0 0 199.231 0.592 10 0 ACAERN CC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O 36404540 343144758 /nfs/dbraw/zinc/14/47/58/343144758.db2.gz YVWHUNPOVITHMN-BQBZGAKWSA-N 0 0 184.239 0.036 10 0 ACAERN CN1C[C@H](O)c2ccccc2C1=O 36404430 343144770 /nfs/dbraw/zinc/14/47/70/343144770.db2.gz ZWUGQFQGMPJJPT-VIFPVBQESA-N 0 0 177.203 0.806 10 0 ACAERN C[C@H](CO)[C@H](O)c1ccco1 36404149 343144846 /nfs/dbraw/zinc/14/48/46/343144846.db2.gz CLGSHDWHQHEAIC-SVRRBLITSA-N 0 0 156.181 0.941 10 0 ACAERN CN1C[C@@H](O)c2ccccc2C1=O 36404431 343144853 /nfs/dbraw/zinc/14/48/53/343144853.db2.gz ZWUGQFQGMPJJPT-SECBINFHSA-N 0 0 177.203 0.806 10 0 ACAERN COc1cccc2c1O[C@@H](CO)CO2 36420347 343145147 /nfs/dbraw/zinc/14/51/47/343145147.db2.gz QKEUUKJFWUCBKR-ZETCQYMHSA-N 0 0 196.202 0.827 10 0 ACAERN CC(=O)N1C(=O)C=C[C@H]1OC(C)C 36420145 343145254 /nfs/dbraw/zinc/14/52/54/343145254.db2.gz FNDNSXCVGOVFQD-SECBINFHSA-N 0 0 183.207 0.682 10 0 ACAERN COC(=O)C(=O)N(C(C)C)C(C)C 36420212 343145350 /nfs/dbraw/zinc/14/53/50/343145350.db2.gz OIMSXJGGAXRGJJ-UHFFFAOYSA-N 0 0 187.239 0.805 10 0 ACAERN CCC(OC)OC 36420705 343145360 /nfs/dbraw/zinc/14/53/60/343145360.db2.gz JXIIBBQZBLUNCI-UHFFFAOYSA-N 0 0 103.141 0.829 10 0 ACAERN C[C@H](O)[C@@H]1OC1(C)C 36437484 343145373 /nfs/dbraw/zinc/14/53/73/343145373.db2.gz YSDUPQNXIOJZPX-WHFBIAKZSA-N 0 0 116.160 0.545 10 0 ACAERN C[C@]12CC(=O)NC[C@H]1C2 36437503 343145501 /nfs/dbraw/zinc/14/55/01/343145501.db2.gz JAXPOGSCHCJFDI-VDTYLAMSSA-N 0 0 125.171 0.533 10 0 ACAERN CCOC(=O)OC/C=C\CO 36437775 343145511 /nfs/dbraw/zinc/14/55/11/343145511.db2.gz RCGHKYMPWMDBRS-ARJAWSKDSA-N 0 0 160.169 0.708 10 0 ACAERN Cc1c(C=O)cnn1-c1ncccn1 36448376 343145563 /nfs/dbraw/zinc/14/55/63/343145563.db2.gz GIQSIROIYHRRNM-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN C[C@@]12CC(=O)NC[C@@H]1C2 36437504 343145625 /nfs/dbraw/zinc/14/56/25/343145625.db2.gz JAXPOGSCHCJFDI-CAHLUQPWSA-N 0 0 125.171 0.533 10 0 ACAERN CC(C)[C@@H](O)[C@@H](C)CO 36447789 343145733 /nfs/dbraw/zinc/14/57/33/343145733.db2.gz KHVMKJQZHRKYEV-NKWVEPMBSA-N 0 0 132.203 0.632 10 0 ACAERN C[C@H]1CN(C#N)CCO1 36458523 343145862 /nfs/dbraw/zinc/14/58/62/343145862.db2.gz LBQPLVGMOIUZPL-LURJTMIESA-N 0 0 126.159 0.188 10 0 ACAERN CC1=N[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12 36489584 343146847 /nfs/dbraw/zinc/14/68/47/343146847.db2.gz IGDMTPDMUXULRK-GJMOJQLCSA-N 0 0 185.223 0.342 10 0 ACAERN C[C@H](Cn1ccnc1)C(N)=S 36678437 343147474 /nfs/dbraw/zinc/14/74/74/343147474.db2.gz XBTRACJIKCYBBO-ZCFIWIBFSA-N 0 0 169.253 0.805 10 0 ACAERN C[C@H](Cn1ccccc1=O)C(N)=S 36678397 343147660 /nfs/dbraw/zinc/14/76/60/343147660.db2.gz PVOFPLSLUBAMOL-SSDOTTSWSA-N 0 0 196.275 0.771 10 0 ACAERN Nc1nncc(-c2cccnc2)n1 36722161 343148303 /nfs/dbraw/zinc/14/83/03/343148303.db2.gz IJTATPRPGVVNJQ-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Cc1nn(C)c(NC(C)(C)CO)c1N 36749371 343148504 /nfs/dbraw/zinc/14/85/04/343148504.db2.gz KOACVNZIWQXYMP-UHFFFAOYSA-N 0 0 198.270 0.494 10 0 ACAERN CC[C@@H](CO)Nc1c(N)c(C)nn1C 36749367 343148553 /nfs/dbraw/zinc/14/85/53/343148553.db2.gz XAQCKJSANRCEDD-ZETCQYMHSA-N 0 0 198.270 0.494 10 0 ACAERN Cc1nn(C)c(NC2CC2)c1N 36749021 343148575 /nfs/dbraw/zinc/14/85/75/343148575.db2.gz QJQSQJMOKAOQQM-UHFFFAOYSA-N 0 0 166.228 0.885 10 0 ACAERN CC[C@H](CO)Nc1c(N)c(C)nn1C 36749368 343148578 /nfs/dbraw/zinc/14/85/78/343148578.db2.gz XAQCKJSANRCEDD-SSDOTTSWSA-N 0 0 198.270 0.494 10 0 ACAERN Cc1nn(C)c(N(C)C)c1N 36748944 343148581 /nfs/dbraw/zinc/14/85/81/343148581.db2.gz OFUQISGCXYKNQB-UHFFFAOYSA-N 0 0 154.217 0.377 10 0 ACAERN Cc1nn(C)c(NCCCO)c1N 36749255 343148605 /nfs/dbraw/zinc/14/86/05/343148605.db2.gz ZWVDWEGHWKIOBJ-UHFFFAOYSA-N 0 0 184.243 0.105 10 0 ACAERN Cc1nn(C)c(-n2ccnc2C)c1N 36749438 343148658 /nfs/dbraw/zinc/14/86/58/343148658.db2.gz RDFIYNXGGQTWFO-UHFFFAOYSA-N 0 0 191.238 0.805 10 0 ACAERN Cc1nn(C)c(N[C@@H](C)CO)c1N 36749380 343148669 /nfs/dbraw/zinc/14/86/69/343148669.db2.gz YVYBFXLIIRNPTM-YFKPBYRVSA-N 0 0 184.243 0.103 10 0 ACAERN Cc1cc(NCCC(N)=O)ccc1N 36747105 343148679 /nfs/dbraw/zinc/14/86/79/343148679.db2.gz BNUDODVIFCRIAV-UHFFFAOYSA-N 0 0 193.250 0.865 10 0 ACAERN Cc1nn(C)c(-n2ccnc2)c1N 36749435 343148685 /nfs/dbraw/zinc/14/86/85/343148685.db2.gz SHWLXDJWWMHKSK-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cc1n[nH]c(C)c1NC(=S)NN 36736548 343148721 /nfs/dbraw/zinc/14/87/21/343148721.db2.gz PSICWPXXHSAQIG-UHFFFAOYSA-N 0 0 185.256 0.187 10 0 ACAERN Cc1ccc(NCCC(N)=O)c(N)c1 36747113 343148731 /nfs/dbraw/zinc/14/87/31/343148731.db2.gz OHYIGESQBPQHNL-UHFFFAOYSA-N 0 0 193.250 0.865 10 0 ACAERN Cc1nn(C)c(N[C@H](C)CO)c1N 36749381 343148768 /nfs/dbraw/zinc/14/87/68/343148768.db2.gz YVYBFXLIIRNPTM-RXMQYKEDSA-N 0 0 184.243 0.103 10 0 ACAERN Cc1nn(C)c(NC[C@@H](C)O)c1N 36749378 343148788 /nfs/dbraw/zinc/14/87/88/343148788.db2.gz VWMQLVPTCRHGJM-RXMQYKEDSA-N 0 0 184.243 0.103 10 0 ACAERN Cc1n[nH]c(C)c1N1C(=O)C=CC1=O 36736429 343148830 /nfs/dbraw/zinc/14/88/30/343148830.db2.gz LQMQIMDJIRRAFL-UHFFFAOYSA-N 0 0 191.190 0.456 10 0 ACAERN CC(C)N1C(=O)C[C@H](C)NC1=O 36756476 343148888 /nfs/dbraw/zinc/14/88/88/343148888.db2.gz LOMKUNXOLOJGJT-LURJTMIESA-N 0 0 170.212 0.725 10 0 ACAERN CC(C)[C@H]1NC(=O)N(C(C)C)C1=O 36756181 343148892 /nfs/dbraw/zinc/14/88/92/343148892.db2.gz RLBJXGAXRWXLOY-SSDOTTSWSA-N 0 0 184.239 0.971 10 0 ACAERN CN(C(=O)CO)C1=CCCC1 36761509 343148895 /nfs/dbraw/zinc/14/88/95/343148895.db2.gz AJOOIXPJFLIKLY-UHFFFAOYSA-N 0 0 155.197 0.505 10 0 ACAERN Cc1ccc(CN(C)C(=O)CO)o1 36761554 343148909 /nfs/dbraw/zinc/14/89/09/343148909.db2.gz QDHHQGDOAMCECJ-UHFFFAOYSA-N 0 0 183.207 0.539 10 0 ACAERN C[C@H](NC(=O)CO)c1ccc(F)cc1 36757656 343148910 /nfs/dbraw/zinc/14/89/10/343148910.db2.gz CYVRFGLKSARMRK-ZETCQYMHSA-N 0 0 197.209 0.995 10 0 ACAERN CC(C)N1C(=O)[C@@H]2CCCN2C1=O 36755983 343148924 /nfs/dbraw/zinc/14/89/24/343148924.db2.gz KXNBENAMJVCADI-ZETCQYMHSA-N 0 0 182.223 0.821 10 0 ACAERN CC(C)c1nnc(NC(=O)CO)o1 36761515 343148937 /nfs/dbraw/zinc/14/89/37/343148937.db2.gz AQTNFWSVSOXWHD-UHFFFAOYSA-N 0 0 185.183 0.124 10 0 ACAERN CC(C)N1C(=O)C[C@@H](C)NC1=O 36756475 343148946 /nfs/dbraw/zinc/14/89/46/343148946.db2.gz LOMKUNXOLOJGJT-ZCFIWIBFSA-N 0 0 170.212 0.725 10 0 ACAERN C[C@H](NC(=O)CO)c1ccco1 36761607 343148947 /nfs/dbraw/zinc/14/89/47/343148947.db2.gz HAKATXZRQOMRRD-LURJTMIESA-N 0 0 169.180 0.449 10 0 ACAERN CC[C@H]1NC(=O)N(C(C)C)C1=O 36756523 343148980 /nfs/dbraw/zinc/14/89/80/343148980.db2.gz PTUXEOXDQHXJIF-ZCFIWIBFSA-N 0 0 170.212 0.725 10 0 ACAERN CC(C)[C@@H](C)NC(=O)CO 36761614 343148988 /nfs/dbraw/zinc/14/89/88/343148988.db2.gz ROVZNLIATGYUIK-ZCFIWIBFSA-N 0 0 145.202 0.139 10 0 ACAERN CC[C@@H]1NC(=O)N(C(C)C)C1=O 36756524 343148996 /nfs/dbraw/zinc/14/89/96/343148996.db2.gz PTUXEOXDQHXJIF-LURJTMIESA-N 0 0 170.212 0.725 10 0 ACAERN CC(C)c1cc(NC(=O)CO)on1 36761560 343148999 /nfs/dbraw/zinc/14/89/99/343148999.db2.gz FRSJXYFYQMLJIX-UHFFFAOYSA-N 0 0 184.195 0.729 10 0 ACAERN COCOC 38220098 343185448 /nfs/dbraw/zinc/18/54/48/343185448.db2.gz AILOVBAABPKOCG-UHFFFAOYSA-N 0 0 75.087 0.398 10 0 in-vitro ACAERN CCCN1C(=O)C[C@@H](C)NC1=O 36756500 343149104 /nfs/dbraw/zinc/14/91/04/343149104.db2.gz GNPAXYBZWVOKLS-ZCFIWIBFSA-N 0 0 170.212 0.727 10 0 ACAERN CC(C)[C@H](C)NC(=O)CO 36761615 343149118 /nfs/dbraw/zinc/14/91/18/343149118.db2.gz ROVZNLIATGYUIK-LURJTMIESA-N 0 0 145.202 0.139 10 0 ACAERN CC1CCC(NC(=O)CO)CC1 36761543 343149159 /nfs/dbraw/zinc/14/91/59/343149159.db2.gz QPNRLEACRWYXRJ-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN CCCN1C(=O)C[C@H](C)NC1=O 36756499 343149169 /nfs/dbraw/zinc/14/91/69/343149169.db2.gz GNPAXYBZWVOKLS-LURJTMIESA-N 0 0 170.212 0.727 10 0 ACAERN CC[C@H]1CN(C(N)=S)CCO1 36769763 343149997 /nfs/dbraw/zinc/14/99/97/343149997.db2.gz UBEIOHYXFHUVCR-LURJTMIESA-N 0 0 174.269 0.341 10 0 ACAERN CC[C@@H]1CN(C(N)=S)CCO1 36769762 343150203 /nfs/dbraw/zinc/15/02/03/343150203.db2.gz UBEIOHYXFHUVCR-ZCFIWIBFSA-N 0 0 174.269 0.341 10 0 ACAERN C[C@H](N)c1nc(-c2ncccn2)no1 36814773 343150573 /nfs/dbraw/zinc/15/05/73/343150573.db2.gz HYTLXLZNMIXNOD-YFKPBYRVSA-N 0 0 191.194 0.546 10 0 ACAERN C[C@H](C1CC1)N(C)C(N)=S 36785481 343150640 /nfs/dbraw/zinc/15/06/40/343150640.db2.gz GGWRSAIOOZTJGU-RXMQYKEDSA-N 0 0 158.270 0.960 10 0 ACAERN CCC(CC)N1C(=O)C[C@@H](N)C1=O 36853774 343150800 /nfs/dbraw/zinc/15/08/00/343150800.db2.gz APEOQYFZEVNDHN-SSDOTTSWSA-N 0 0 184.239 0.261 10 0 ACAERN CN(C)C(=O)c1cc(N)cn1C 36861569 343150964 /nfs/dbraw/zinc/15/09/64/343150964.db2.gz QTIDIPAYQJDLQL-UHFFFAOYSA-N 0 0 167.212 0.309 10 0 ACAERN CCn1cc(N)cc1C(=O)NC 36860911 343151077 /nfs/dbraw/zinc/15/10/77/343151077.db2.gz VGVVIBPDUJBZMG-UHFFFAOYSA-N 0 0 167.212 0.450 10 0 ACAERN CNC(=O)c1cc(N)cn1C1CC1 36860912 343151090 /nfs/dbraw/zinc/15/10/90/343151090.db2.gz OUIIMMZGKQDVPC-UHFFFAOYSA-N 0 0 179.223 0.765 10 0 ACAERN CC(C)NC(=O)c1cc(N)c[nH]1 36860850 343151123 /nfs/dbraw/zinc/15/11/23/343151123.db2.gz WBACXEFGSUHABU-UHFFFAOYSA-N 0 0 167.212 0.735 10 0 ACAERN CCn1cc(N)cc1C(N)=O 36861035 343151183 /nfs/dbraw/zinc/15/11/83/343151183.db2.gz VGWCKVSQPTVUNG-UHFFFAOYSA-N 0 0 153.185 0.189 10 0 ACAERN CC(C)n1cc(N)cc1C(N)=O 36861034 343151260 /nfs/dbraw/zinc/15/12/60/343151260.db2.gz FIAOSRPKXJCSMD-UHFFFAOYSA-N 0 0 167.212 0.750 10 0 ACAERN CNC(=O)[C@H](C)Oc1ccc(O)cc1 36896660 343153140 /nfs/dbraw/zinc/15/31/40/343153140.db2.gz YPJDNRFJXNWZBU-ZETCQYMHSA-N 0 0 195.218 0.906 10 0 ACAERN CN(C)C(=O)COc1ccc(O)cc1 36896711 343153175 /nfs/dbraw/zinc/15/31/75/343153175.db2.gz ZCLOWEFVECSPDD-UHFFFAOYSA-N 0 0 195.218 0.859 10 0 ACAERN CNC(=O)[C@H](C)Oc1ccccc1O 36896771 343153185 /nfs/dbraw/zinc/15/31/85/343153185.db2.gz ZLVJXVAZBHGCNR-ZETCQYMHSA-N 0 0 195.218 0.906 10 0 ACAERN C[C@H](Oc1ccccc1O)C(N)=O 36896777 343153278 /nfs/dbraw/zinc/15/32/78/343153278.db2.gz TVGGVCYAWFMTDB-LURJTMIESA-N 0 0 181.191 0.645 10 0 ACAERN CCNC(=O)COc1ccc(O)cc1 36896713 343153311 /nfs/dbraw/zinc/15/33/11/343153311.db2.gz SWKGYPAPXBSLFI-UHFFFAOYSA-N 0 0 195.218 0.907 10 0 ACAERN Cc1c(O)cccc1O[C@@H](C)C(N)=O 36896545 343153353 /nfs/dbraw/zinc/15/33/53/343153353.db2.gz MYTYJGVIXUTTJI-ZETCQYMHSA-N 0 0 195.218 0.953 10 0 ACAERN Cc1c(O)cccc1O[C@H](C)C(N)=O 36896546 343153455 /nfs/dbraw/zinc/15/34/55/343153455.db2.gz MYTYJGVIXUTTJI-SSDOTTSWSA-N 0 0 195.218 0.953 10 0 ACAERN CNC(=O)[C@@H](C)Oc1ccccc1O 36896772 343153502 /nfs/dbraw/zinc/15/35/02/343153502.db2.gz ZLVJXVAZBHGCNR-SSDOTTSWSA-N 0 0 195.218 0.906 10 0 ACAERN Cc1c(O)cccc1OCC(N)=O 36896598 343153516 /nfs/dbraw/zinc/15/35/16/343153516.db2.gz IBDDIRRRSJXVOB-UHFFFAOYSA-N 0 0 181.191 0.565 10 0 ACAERN Cc1cc(NN)n2ncnc2c1 36907097 343153921 /nfs/dbraw/zinc/15/39/21/343153921.db2.gz IGNAJPMDIIPECJ-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN CC(C)Cn1ncc2c(=O)[nH]cnc21 36928354 343154823 /nfs/dbraw/zinc/15/48/23/343154823.db2.gz GLIPQERLJLGJNH-UHFFFAOYSA-N 0 0 192.222 0.776 10 0 ACAERN C[C@@]1(c2ccco2)CC(=O)NC1=O 36929016 343154945 /nfs/dbraw/zinc/15/49/45/343154945.db2.gz DBNMWFZFEVQUKK-VIFPVBQESA-N 0 0 179.175 0.584 10 0 ACAERN C[C@]1(c2ccccn2)CC(=O)NC1=O 36929074 343155019 /nfs/dbraw/zinc/15/50/19/343155019.db2.gz NWRCKCYRONJSNQ-SNVBAGLBSA-N 0 0 190.202 0.386 10 0 ACAERN C[C@@]1(c2ccccn2)CC(=O)NC1=O 36929075 343155225 /nfs/dbraw/zinc/15/52/25/343155225.db2.gz NWRCKCYRONJSNQ-JTQLQIEISA-N 0 0 190.202 0.386 10 0 ACAERN C[C@@]1(c2cccnc2)CC(=O)NC1=O 36929021 343155228 /nfs/dbraw/zinc/15/52/28/343155228.db2.gz NWNITGZYKKSVSD-JTQLQIEISA-N 0 0 190.202 0.386 10 0 ACAERN C[C@]1(c2ccco2)CC(=O)NC1=O 36929015 343155237 /nfs/dbraw/zinc/15/52/37/343155237.db2.gz DBNMWFZFEVQUKK-SECBINFHSA-N 0 0 179.175 0.584 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)N(C)C(C)C 36939621 343155388 /nfs/dbraw/zinc/15/53/88/343155388.db2.gz MGHLSYMSSXOMSA-UHFFFAOYSA-N 0 0 196.254 0.781 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)NC1CC1 36939356 343155418 /nfs/dbraw/zinc/15/54/18/343155418.db2.gz QBZDYDLWLMDHPX-UHFFFAOYSA-N 0 0 180.211 0.193 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)NC(C)(C)C 36939332 343155441 /nfs/dbraw/zinc/15/54/41/343155441.db2.gz WVGYIJAOFNYTKW-UHFFFAOYSA-N 0 0 196.254 0.829 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)NC(C)C 36939340 343155443 /nfs/dbraw/zinc/15/54/43/343155443.db2.gz IJDBQWDTTYIOPY-UHFFFAOYSA-N 0 0 182.227 0.439 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)NCC(C)C 36939360 343155515 /nfs/dbraw/zinc/15/55/15/343155515.db2.gz OZABAOWYVOVLSU-UHFFFAOYSA-N 0 0 196.254 0.686 10 0 ACAERN Cc1[nH]nc(N)c1C(=O)NCC1CC1 36939418 343155548 /nfs/dbraw/zinc/15/55/48/343155548.db2.gz ZEEWGKLWVSYHOZ-UHFFFAOYSA-N 0 0 194.238 0.440 10 0 ACAERN C[C@H]1CCC[C@H](C)N1S(N)(=O)=O 36948436 343155785 /nfs/dbraw/zinc/15/57/85/343155785.db2.gz XRSBXXSWDVPXMD-BQBZGAKWSA-N 0 0 192.284 0.453 10 0 ACAERN Cc1cc(N)ccc1NC(=O)[C@@H](C)O 36949409 343155795 /nfs/dbraw/zinc/15/57/95/343155795.db2.gz JTPZGSSBOVSUOQ-SSDOTTSWSA-N 0 0 194.234 0.897 10 0 ACAERN Cc1c(N)cccc1NC(=O)[C@@H](C)O 36949371 343155829 /nfs/dbraw/zinc/15/58/29/343155829.db2.gz BHMONFURTFXONR-SSDOTTSWSA-N 0 0 194.234 0.897 10 0 ACAERN C[C@H](O)C(=O)Nc1cc(N)ccc1F 36949397 343155840 /nfs/dbraw/zinc/15/58/40/343155840.db2.gz IHTTXNCMFQBQMX-YFKPBYRVSA-N 0 0 198.197 0.727 10 0 ACAERN Cc1ccc(N)cc1NC(=O)[C@@H](C)O 36949414 343155858 /nfs/dbraw/zinc/15/58/58/343155858.db2.gz DPNDWGIZVJFGIF-SSDOTTSWSA-N 0 0 194.234 0.897 10 0 ACAERN Cc1ccc(N)cc1NC(=O)[C@H](C)O 36949415 343155875 /nfs/dbraw/zinc/15/58/75/343155875.db2.gz DPNDWGIZVJFGIF-ZETCQYMHSA-N 0 0 194.234 0.897 10 0 ACAERN Cc1cc(N)ccc1NC(=O)[C@H](C)O 36949410 343155885 /nfs/dbraw/zinc/15/58/85/343155885.db2.gz JTPZGSSBOVSUOQ-ZETCQYMHSA-N 0 0 194.234 0.897 10 0 ACAERN Cn1cc(C(=O)[C@H]2CCCO2)cn1 36944405 343155920 /nfs/dbraw/zinc/15/59/20/343155920.db2.gz RWGNYZJDENSFGW-MRVPVSSYSA-N 0 0 180.207 0.782 10 0 ACAERN CCc1c(N)c(=O)n(CC(C)C)n1C 36947702 343155970 /nfs/dbraw/zinc/15/59/70/343155970.db2.gz SVOWCOPOOYSMCC-UHFFFAOYSA-N 0 0 197.282 0.987 10 0 ACAERN C[C@H](O)C(=O)Nc1ccccc1N 36949428 343156005 /nfs/dbraw/zinc/15/60/05/343156005.db2.gz JBFADFMHOBLPJZ-LURJTMIESA-N 0 0 180.207 0.588 10 0 ACAERN Cc1c(N)cccc1NC(=O)CO 36949434 343156011 /nfs/dbraw/zinc/15/60/11/343156011.db2.gz QDYMAVFRODNTCP-UHFFFAOYSA-N 0 0 180.207 0.508 10 0 ACAERN Cc1cc(N)ccc1NCC(N)=O 36950103 343156044 /nfs/dbraw/zinc/15/60/44/343156044.db2.gz LMXRRIPGMGFMBX-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN CCn1nnc2cc(C(N)=O)ccc21 36962567 343156220 /nfs/dbraw/zinc/15/62/20/343156220.db2.gz GVMXILXEMNQFAC-UHFFFAOYSA-N 0 0 190.206 0.550 10 0 ACAERN CC1=CC(=O)N(c2ccncc2)C1=O 36962535 343156402 /nfs/dbraw/zinc/15/64/02/343156402.db2.gz VLIWODMKIOFCIK-UHFFFAOYSA-N 0 0 188.186 0.901 10 0 ACAERN CCCCc1cc(N)n(CCO)n1 36964353 343156530 /nfs/dbraw/zinc/15/65/30/343156530.db2.gz GKPMGETYYJTANH-UHFFFAOYSA-N 0 0 183.255 0.800 10 0 ACAERN Cc1cnc(-c2n[nH]c(=S)[nH]2)cn1 36965061 343156768 /nfs/dbraw/zinc/15/67/68/343156768.db2.gz LTUGNCLZKGFOOV-UHFFFAOYSA-N 0 0 193.235 0.859 10 0 ACAERN CC(C)Nc1cnn(CC(N)=O)c1 36998648 343157235 /nfs/dbraw/zinc/15/72/35/343157235.db2.gz BXTKNCPJOVTSCQ-UHFFFAOYSA-N 0 0 182.227 0.189 10 0 ACAERN CC[C@H]1CCCCN1S(N)(=O)=O 37022932 343157838 /nfs/dbraw/zinc/15/78/38/343157838.db2.gz BOLSIJYEDGOBRI-ZETCQYMHSA-N 0 0 192.284 0.454 10 0 ACAERN Cc1nc2oncc2c(=O)[nH]1 37037700 343157997 /nfs/dbraw/zinc/15/79/97/343157997.db2.gz HJXGAPPJTCFABR-UHFFFAOYSA-N 0 0 151.125 0.220 10 0 ACAERN CN1C(=O)[C@@H](N)c2ccc(F)cc21 37052316 343158012 /nfs/dbraw/zinc/15/80/12/343158012.db2.gz WPOIIDRLCLXZRD-QMMMGPOBSA-N 0 0 180.182 0.802 10 0 ACAERN CC[C@@H]1CCCCN1S(N)(=O)=O 37022930 343158023 /nfs/dbraw/zinc/15/80/23/343158023.db2.gz BOLSIJYEDGOBRI-SSDOTTSWSA-N 0 0 192.284 0.454 10 0 ACAERN Cc1nn(C)c(N(C)C2CC2)c1CO 37081362 343158649 /nfs/dbraw/zinc/15/86/49/343158649.db2.gz KGOSBZBSIFQWDW-UHFFFAOYSA-N 0 0 195.266 0.819 10 0 ACAERN CN(C(=O)c1c[nH]nc1N)C1CC1 37081476 343158674 /nfs/dbraw/zinc/15/86/74/343158674.db2.gz CIBCDIWPVJISJM-UHFFFAOYSA-N 0 0 180.211 0.226 10 0 ACAERN C[C@H](NC(N)=O)c1ccc(N)cc1 37178886 343161936 /nfs/dbraw/zinc/16/19/36/343161936.db2.gz TWMUHRGACNZCNJ-LURJTMIESA-N 0 0 179.223 0.998 10 0 ACAERN C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCSC1 37175340 343161956 /nfs/dbraw/zinc/16/19/56/343161956.db2.gz KGNRVFAVSNNQNN-RNFRBKRXSA-N 0 0 189.280 0.897 10 0 ACAERN C[C@H](NC(N)=O)c1cccc(N)c1 37178974 343162113 /nfs/dbraw/zinc/16/21/13/343162113.db2.gz CYFCPCSRXCSKMU-LURJTMIESA-N 0 0 179.223 0.998 10 0 ACAERN CNC(=O)CSc1ccc(N)nc1 37192695 343162316 /nfs/dbraw/zinc/16/23/16/343162316.db2.gz BFORHLGQWZGJII-UHFFFAOYSA-N 0 0 197.263 0.502 10 0 ACAERN C[C@H](Sc1ccc(N)nc1)C(N)=O 37192543 343162386 /nfs/dbraw/zinc/16/23/86/343162386.db2.gz ZWIIDOVRHASDMO-YFKPBYRVSA-N 0 0 197.263 0.630 10 0 ACAERN CC(C)[NH2+]C(C)(C)C(=O)[O-] 37182926 343162416 /nfs/dbraw/zinc/16/24/16/343162416.db2.gz HFYJLWIBCDLENU-UHFFFAOYSA-N 0 0 145.202 0.848 10 0 ACAERN CNC(=O)CSc1ncccc1N 37191084 343162442 /nfs/dbraw/zinc/16/24/42/343162442.db2.gz GWVLZFPGTMMMCE-UHFFFAOYSA-N 0 0 197.263 0.502 10 0 ACAERN CNC(=O)CNc1ncccc1Cl 37208014 343162668 /nfs/dbraw/zinc/16/26/68/343162668.db2.gz BGWUFXBENCBWCN-UHFFFAOYSA-N 0 0 199.641 0.893 10 0 ACAERN CNC(=O)CN[C@H](C)c1ccc(C)o1 37207707 343162809 /nfs/dbraw/zinc/16/28/09/343162809.db2.gz SGTJBOIOFVXBEV-MRVPVSSYSA-N 0 0 196.250 0.985 10 0 ACAERN CNC(=O)CNc1cccc(N)c1 37224883 343162847 /nfs/dbraw/zinc/16/28/47/343162847.db2.gz IGNSQMVEZBYEKY-UHFFFAOYSA-N 0 0 179.223 0.427 10 0 ACAERN CNC(=O)CNc1nccs1 37207379 343162942 /nfs/dbraw/zinc/16/29/42/343162942.db2.gz INODAHVBERUPEI-UHFFFAOYSA-N 0 0 171.225 0.301 10 0 ACAERN CNC(=O)Cn1cc[nH]c1=S 37225008 343163086 /nfs/dbraw/zinc/16/30/86/343163086.db2.gz FXUURMLGDOENHG-UHFFFAOYSA-N 0 0 171.225 0.292 10 0 ACAERN Cc1ccc(NCC(=O)N(C)C)nc1 37225567 343163108 /nfs/dbraw/zinc/16/31/08/343163108.db2.gz RYPLBEDLMFUXLW-UHFFFAOYSA-N 0 0 193.250 0.890 10 0 ACAERN CN(C)C(=O)CNc1ccc(N)nc1 37225456 343163122 /nfs/dbraw/zinc/16/31/22/343163122.db2.gz JHYZRCPHMSWRHK-UHFFFAOYSA-N 0 0 194.238 0.164 10 0 ACAERN CN(C)C(=O)CNc1ncccc1N 37225461 343163125 /nfs/dbraw/zinc/16/31/25/343163125.db2.gz STYMDLDHOVBALY-UHFFFAOYSA-N 0 0 194.238 0.164 10 0 ACAERN CN(C)C(=O)CNc1ccc(N)cn1 37225464 343163177 /nfs/dbraw/zinc/16/31/77/343163177.db2.gz HMJLMLKMNUTZGD-UHFFFAOYSA-N 0 0 194.238 0.164 10 0 ACAERN CNC(=O)CNc1ccc(C)cn1 37225001 343163210 /nfs/dbraw/zinc/16/32/10/343163210.db2.gz LZIKKQVHUIPPRR-UHFFFAOYSA-N 0 0 179.223 0.548 10 0 ACAERN CCCN1CCC(=O)C1 37239998 343163287 /nfs/dbraw/zinc/16/32/87/343163287.db2.gz DRNQQZMSIOVKQT-UHFFFAOYSA-N 0 0 127.187 0.671 10 0 ACAERN C[C@]1(C(F)(F)F)NCCO1 37245194 343163730 /nfs/dbraw/zinc/16/37/30/343163730.db2.gz JGMHBULHZNOKMR-BYPYZUCNSA-N 0 0 155.119 0.885 10 0 ACAERN C[C@H]1CCC[C@H](NC(=S)NN)C1 37256290 343164721 /nfs/dbraw/zinc/16/47/21/343164721.db2.gz HBEMLPLRWMCFOU-BQBZGAKWSA-N 0 0 187.312 0.903 10 0 ACAERN CN(CC(N)=O)Cc1cccc(N)c1 37268065 343164751 /nfs/dbraw/zinc/16/47/51/343164751.db2.gz XDKNZIXGIBZGIH-UHFFFAOYSA-N 0 0 193.250 0.186 10 0 ACAERN CN(CC(N)=O)c1ccc(N)cc1F 37268682 343164762 /nfs/dbraw/zinc/16/47/62/343164762.db2.gz QPBZWJXHMINXHZ-UHFFFAOYSA-N 0 0 197.213 0.329 10 0 ACAERN CN(CC(N)=O)c1ccc(F)cc1N 37268689 343164858 /nfs/dbraw/zinc/16/48/58/343164858.db2.gz OSQOHBDLRFLLAH-UHFFFAOYSA-N 0 0 197.213 0.329 10 0 ACAERN CC(=O)[C@H](C)N1CCO[C@H](C)C1 37332707 343165036 /nfs/dbraw/zinc/16/50/36/343165036.db2.gz MLZFEMNBLBGLDA-SFYZADRCSA-N 0 0 171.240 0.685 10 0 ACAERN CN(C)CC(=O)c1ccn(C)c1 37333634 343165071 /nfs/dbraw/zinc/16/50/71/343165071.db2.gz FMVKZUKEBHCMFJ-UHFFFAOYSA-N 0 0 166.224 0.769 10 0 ACAERN CN1CCN([C@H]2CCCC2=O)CC1 37332362 343165376 /nfs/dbraw/zinc/16/53/76/343165376.db2.gz BWCXFORPPFMITG-VIFPVBQESA-N 0 0 182.267 0.355 10 0 ACAERN CN1CCN([C@@H]2CCCCC2=O)CC1 37332354 343165401 /nfs/dbraw/zinc/16/54/01/343165401.db2.gz DBPBUNSFTLNUDI-SNVBAGLBSA-N 0 0 196.294 0.746 10 0 ACAERN C[NH+](C)[C@]1(C(=O)[O-])CCSC1 37357581 343165704 /nfs/dbraw/zinc/16/57/04/343165704.db2.gz YHZSTWRGTXGHNI-SSDOTTSWSA-N 0 0 175.253 0.508 10 0 ACAERN C[C@H]1COCCN1[C@@H]1CCCC1=O 37337750 343165971 /nfs/dbraw/zinc/16/59/71/343165971.db2.gz IUOHWUOVFNBJCE-DTWKUNHWSA-N 0 0 183.251 0.829 10 0 ACAERN C[NH+](C)[C@@]1(C(=O)[O-])CCSC1 37357584 343166056 /nfs/dbraw/zinc/16/60/56/343166056.db2.gz YHZSTWRGTXGHNI-ZETCQYMHSA-N 0 0 175.253 0.508 10 0 ACAERN C[NH+](C)[C@H](C(=O)[O-])[C@H]1CCOC1 37358350 343166245 /nfs/dbraw/zinc/16/62/45/343166245.db2.gz XNLBRKVCCRKDNQ-BQBZGAKWSA-N 0 0 173.212 0.038 10 0 ACAERN C[NH+](C)[C@H](C(=O)[O-])[C@@H]1CCOC1 37358344 343166248 /nfs/dbraw/zinc/16/62/48/343166248.db2.gz XNLBRKVCCRKDNQ-RQJHMYQMSA-N 0 0 173.212 0.038 10 0 ACAERN C[NH+](C)[C@](C)(C(=O)[O-])c1ccncc1 37358039 343166318 /nfs/dbraw/zinc/16/63/18/343166318.db2.gz ZMPCFEAFLCOYEU-JTQLQIEISA-N 0 0 194.234 0.943 10 0 ACAERN C[NH2+]C1(C(=O)[O-])Cc2ccccc2C1 37374847 343166340 /nfs/dbraw/zinc/16/63/40/343166340.db2.gz MSJCLGIEOJUIHE-UHFFFAOYSA-N 0 0 191.230 0.828 10 0 ACAERN C[NH+](C)[C@]1(C(=O)[O-])CN2CCC1CC2 37358533 343166368 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JVKGOAZIXAOVMJ-ZCFIWIBFSA-N 0 0 178.257 0.064 10 0 ACAERN CN(CC1CC1)C(N)=S 37925919 343182104 /nfs/dbraw/zinc/18/21/04/343182104.db2.gz VSMKQVPTSIISNU-UHFFFAOYSA-N 0 0 144.243 0.572 10 0 ACAERN CC[C@@](C)(C(=O)[O-])[NH+]1CCNCC1 37963218 343182465 /nfs/dbraw/zinc/18/24/65/343182465.db2.gz DPWPGUSIMGVQGJ-VIFPVBQESA-N 0 0 186.255 0.145 10 0 ACAERN CC(C)NC(=O)NCc1cn[nH]c1 37998817 343183164 /nfs/dbraw/zinc/18/31/64/343183164.db2.gz QHLIORKORBWIFI-UHFFFAOYSA-N 0 0 182.227 0.617 10 0 ACAERN CNC(=O)COc1ccc(NC)cc1 38056997 343184083 /nfs/dbraw/zinc/18/40/83/343184083.db2.gz NAQLRQYKGGNFHE-UHFFFAOYSA-N 0 0 194.234 0.853 10 0 ACAERN Cc1ncc(N)cc1C(=O)N(C)C 38094906 343184699 /nfs/dbraw/zinc/18/46/99/343184699.db2.gz JRXXQDVFZRBZRZ-UHFFFAOYSA-N 0 0 179.223 0.674 10 0 ACAERN CNC(=O)c1cc(N)cnc1C 38094797 343184783 /nfs/dbraw/zinc/18/47/83/343184783.db2.gz OJXZPVQJGWPZKT-UHFFFAOYSA-N 0 0 165.196 0.332 10 0 ACAERN C=CC(=O)N(CCC)CC(=O)NC 38100576 343185018 /nfs/dbraw/zinc/18/50/18/343185018.db2.gz MPWRZPBUXUEGGP-UHFFFAOYSA-N 0 0 184.239 0.157 10 0 ACAERN C[C@@H](CO)[C@H](O)c1ccco1 38220316 343185445 /nfs/dbraw/zinc/18/54/45/343185445.db2.gz CLGSHDWHQHEAIC-XPUUQOCRSA-N 0 0 156.181 0.941 10 0 ACAERN CNC(=O)C=C(C)C 38233792 343185875 /nfs/dbraw/zinc/18/58/75/343185875.db2.gz HJHZTGFGWDGQQS-UHFFFAOYSA-N 0 0 113.160 0.699 10 0 ACAERN CC[C@@H](O)COC(C)=O 38233868 343186041 /nfs/dbraw/zinc/18/60/41/343186041.db2.gz BZLQSYFOTWOIDC-ZCFIWIBFSA-N 0 0 132.159 0.320 10 0 ACAERN CCCc1nc(CO)c[nH]1 38233917 343186048 /nfs/dbraw/zinc/18/60/48/343186048.db2.gz TUCQOIQFSKJKPH-UHFFFAOYSA-N 0 0 140.186 0.855 10 0 ACAERN CC[C@H](O)[C@@H](C)C(=O)N(C)OC 38265945 343186141 /nfs/dbraw/zinc/18/61/41/343186141.db2.gz AMNAGDZXXCUJOS-RQJHMYQMSA-N 0 0 175.228 0.413 10 0 ACAERN O[C@@H]1C=C[C@H](O)CCC1 38265181 343186309 /nfs/dbraw/zinc/18/63/09/343186309.db2.gz OZVTVPKHYXDHTG-KNVOCYPGSA-N 0 0 128.171 0.448 10 0 ACAERN CC[C@H]1CN(C)CCC1=O 38282035 343186638 /nfs/dbraw/zinc/18/66/38/343186638.db2.gz XJIIGLRWXFIIBR-ZETCQYMHSA-N 0 0 141.214 0.917 10 0 in-vitro ACAERN C=C(OC(C)=O)C(=O)OC 38292417 343186672 /nfs/dbraw/zinc/18/66/72/343186672.db2.gz NGJIJGCJRNAGHK-UHFFFAOYSA-N 0 0 144.126 0.236 10 0 ACAERN C[C@H](O)C(=O)C(C)(C)C 38312144 343186906 /nfs/dbraw/zinc/18/69/06/343186906.db2.gz CLDPAGCOQSJLSP-YFKPBYRVSA-N 0 0 130.187 0.982 10 0 ACAERN CN(C)NCc1cccnc1 38301765 343186919 /nfs/dbraw/zinc/18/69/19/343186919.db2.gz GQHSZFGAJAKIDD-UHFFFAOYSA-N 0 0 151.213 0.648 10 0 ACAERN CC(C)[C@@H](CO)N1C(=O)CCC1=O 38292885 343187018 /nfs/dbraw/zinc/18/70/18/343187018.db2.gz XLYKDNOTDMGWRA-SSDOTTSWSA-N 0 0 185.223 0.152 10 0 ACAERN NC(=O)Nc1sccc1C(N)=O 38325092 343187241 /nfs/dbraw/zinc/18/72/41/343187241.db2.gz XWAGSNYLWPEOFC-UHFFFAOYSA-N 0 0 185.208 0.338 10 0 ACAERN COC(=O)Cc1cc(C)nn1C 38338485 343187300 /nfs/dbraw/zinc/18/73/00/343187300.db2.gz LWSDWVGGTYRXND-UHFFFAOYSA-N 0 0 168.196 0.444 10 0 ACAERN CO[C@H]1CC(=O)O[C@@H](C)C1 38338354 343187325 /nfs/dbraw/zinc/18/73/25/343187325.db2.gz ZSBYNSMBSBACCT-NTSWFWBYSA-N 0 0 144.170 0.727 10 0 ACAERN O=C1C[C@H](O)C[C@H](c2ccccc2)N1 38325149 343187377 /nfs/dbraw/zinc/18/73/77/343187377.db2.gz NLJIQHTXGKLHRV-NXEZZACHSA-N 0 0 191.230 0.999 10 0 ACAERN O=S1(=O)Cc2c(O)cccc2N1 38338751 343187388 /nfs/dbraw/zinc/18/73/88/343187388.db2.gz NBSIBJWEUNUNED-UHFFFAOYSA-N 0 0 185.204 0.648 10 0 ACAERN CC1(C)OC[C@H]2OCC[C@@H](O)[C@@H]2O1 38338795 343187494 /nfs/dbraw/zinc/18/74/94/343187494.db2.gz RRAUCSQCZQEILU-PRJMDXOYSA-N 0 0 188.223 0.288 10 0 ACAERN CC(C)[NH2+]CCCS(=O)(=O)[O-] 38350481 343187758 /nfs/dbraw/zinc/18/77/58/343187758.db2.gz ZBSWKBYXONRLTM-UHFFFAOYSA-N 0 0 181.257 0.262 10 0 ACAERN CC1=C[C@@H](CCCO)OC1=O 38362952 343187969 /nfs/dbraw/zinc/18/79/69/343187969.db2.gz NBLMYPOTCAKXSE-SSDOTTSWSA-N 0 0 156.181 0.631 10 0 ACAERN Cc1c[nH]c(=O)c(O)c1 38433630 343188238 /nfs/dbraw/zinc/18/82/38/343188238.db2.gz WLNOODYSRMFEDN-UHFFFAOYSA-N 0 0 125.127 0.389 10 0 ACAERN Cc1nc2ncncc2o1 38415702 343188288 /nfs/dbraw/zinc/18/82/88/343188288.db2.gz CTANASBIJLHKQH-UHFFFAOYSA-N 0 0 135.126 0.926 10 0 ACAERN C[C@H]1NC(=O)C2(CCCCC2)NC1=O 38434896 343188508 /nfs/dbraw/zinc/18/85/08/343188508.db2.gz QTRCQHLISNNBNQ-SSDOTTSWSA-N 0 0 196.250 0.324 10 0 ACAERN CN(C(N)=O)c1cccc(O)c1 38433938 343188541 /nfs/dbraw/zinc/18/85/41/343188541.db2.gz YWMIKPPKZOVLKV-UHFFFAOYSA-N 0 0 166.180 0.907 10 0 ACAERN C[C@H](O)c1cnc(F)nc1F 38522796 343188608 /nfs/dbraw/zinc/18/86/08/343188608.db2.gz NGPMSEQHVHBMHG-VKHMYHEASA-N 0 0 160.123 0.808 10 0 ACAERN Cc1ccnc2nc(N)n(C)c12 38433895 343188622 /nfs/dbraw/zinc/18/86/22/343188622.db2.gz SSVQUVUIXURYKS-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN COC(=O)COc1cccc(O)c1 38434367 343188637 /nfs/dbraw/zinc/18/86/37/343188637.db2.gz SQRPEDUEGWFUKZ-UHFFFAOYSA-N 0 0 182.175 0.944 10 0 ACAERN COC(=O)C[C@@H](O)C1CC1 38482070 343188667 /nfs/dbraw/zinc/18/86/67/343188667.db2.gz AHZTZDNJDVAMPU-ZCFIWIBFSA-N 0 0 144.170 0.320 10 0 ACAERN Cc1c(O)nc(C2CC2)[nH]c1=O 38457960 343188773 /nfs/dbraw/zinc/18/87/73/343188773.db2.gz YYUIMZNMVAXGKZ-UHFFFAOYSA-N 0 0 166.180 0.661 10 0 ACAERN CC[C@H](C)CNC(=S)NN 38529514 343188961 /nfs/dbraw/zinc/18/89/61/343188961.db2.gz VXXXCZJVMXOJSN-YFKPBYRVSA-N 0 0 161.274 0.370 10 0 ACAERN Cc1ncc(CNC=S)c(N)n1 38654570 343189590 /nfs/dbraw/zinc/18/95/90/343189590.db2.gz FWUKTPVTANTBJJ-UHFFFAOYSA-N 0 0 182.252 0.414 10 0 ACAERN CCCCc1nc(O)c[nH]1 38601493 343189722 /nfs/dbraw/zinc/18/97/22/343189722.db2.gz BNNOTXZTUYAFBL-UHFFFAOYSA-N 0 0 140.186 0.705 10 0 ACAERN CC(=O)OC[C@@H](C)CO 38665136 343190081 /nfs/dbraw/zinc/19/00/81/343190081.db2.gz IYAIBVKPRAZUDT-YFKPBYRVSA-N 0 0 132.159 0.178 10 0 ACAERN CCCc1nc2[nH]cnc2c(=O)[nH]1 38760737 343190292 /nfs/dbraw/zinc/19/02/92/343190292.db2.gz VHBRFXIQLSKKED-UHFFFAOYSA-N 0 0 178.195 0.599 10 0 ACAERN CNC(=O)/C=C/SC 38809871 343190387 /nfs/dbraw/zinc/19/03/87/343190387.db2.gz VRYCXSSOSLPIDH-ONEGZZNKSA-N 0 0 131.200 0.609 10 0 ACAERN Cc1c[nH]c(=NN)s1 38804423 343190459 /nfs/dbraw/zinc/19/04/59/343190459.db2.gz UXWBDFUFNAPNRZ-UHFFFAOYSA-N 0 0 129.188 0.737 10 0 ACAERN Cc1cccnc1CNC=O 38767763 343190479 /nfs/dbraw/zinc/19/04/79/343190479.db2.gz QYJPIFXSVGIHSQ-UHFFFAOYSA-N 0 0 150.181 0.636 10 0 ACAERN COC(=O)Cc1cc(F)c(N)cc1N 38761819 343190585 /nfs/dbraw/zinc/19/05/85/343190585.db2.gz YHDVYYQEDCIRPU-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN Cc1nc(N)sc1C=O 38803730 343190591 /nfs/dbraw/zinc/19/05/91/343190591.db2.gz XHOMXSLMACCEEY-UHFFFAOYSA-N 0 0 142.183 0.846 10 0 ACAERN CCOC(=O)[C@@H](N)CSN=O 38812714 343191040 /nfs/dbraw/zinc/19/10/40/343191040.db2.gz KVGDXUBJVIZGEX-BYPYZUCNSA-N 0 0 178.213 0.291 10 0 ACAERN C[C@@H](O)CC(=O)N1CCCCC1 38810236 343191085 /nfs/dbraw/zinc/19/10/85/343191085.db2.gz ONRJSFVNHTZKOC-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN Cc1c[nH]c2c1C(=O)NCCC2=O 38876190 343191486 /nfs/dbraw/zinc/19/14/86/343191486.db2.gz RNLGGWCYQSHSBU-UHFFFAOYSA-N 0 0 178.191 0.639 10 0 ACAERN CC[C@@](O)(C(N)=O)c1ccc(F)cc1 38866487 343191496 /nfs/dbraw/zinc/19/14/96/343191496.db2.gz IOBUSXGJPCZWQB-JTQLQIEISA-N 0 0 197.209 0.909 10 0 ACAERN Cc1nc2[nH]c(=O)n(C)c2nc1C 38886088 343191831 /nfs/dbraw/zinc/19/18/31/343191831.db2.gz SSZWKKQDZMVWCW-UHFFFAOYSA-N 0 0 178.195 0.273 10 0 ACAERN O[C@@H]1C=C[C@@H](O)CCC1 38886720 343191885 /nfs/dbraw/zinc/19/18/85/343191885.db2.gz OZVTVPKHYXDHTG-BQBZGAKWSA-N 0 0 128.171 0.448 10 0 ACAERN Cc1nc2c(nc1C)C(=N)NC2=N 38887769 343191915 /nfs/dbraw/zinc/19/19/15/343191915.db2.gz LUNNJFMOQIJIAG-UHFFFAOYSA-N 0 0 175.195 0.138 10 0 ACAERN C[C@H]1NC(=S)N[C@@H]1C 38892403 343191951 /nfs/dbraw/zinc/19/19/51/343191951.db2.gz GYAHKUOFGNDLJV-QWWZWVQMSA-N 0 0 130.216 0.241 10 0 ACAERN Cc1ccn2cnc(C(N)=O)c2n1 38885908 343192011 /nfs/dbraw/zinc/19/20/11/343192011.db2.gz KMACAORYVYEMBM-UHFFFAOYSA-N 0 0 176.179 0.137 10 0 ACAERN [O-][n+]1cccc2cccnc21 38885737 343192054 /nfs/dbraw/zinc/19/20/54/343192054.db2.gz MCGAWOWJMCDJAE-UHFFFAOYSA-N 0 0 146.149 0.868 10 0 ACAERN CCNc1cnn(C)c(=O)c1 38948927 343192228 /nfs/dbraw/zinc/19/22/28/343192228.db2.gz BWLSBQGUNPIPOM-UHFFFAOYSA-N 0 0 153.185 0.212 10 0 ACAERN CNC(=O)/C=C/c1cccnc1 38916082 343192253 /nfs/dbraw/zinc/19/22/53/343192253.db2.gz CXOAPSYOCCQYOH-SNAWJCMRSA-N 0 0 162.192 0.841 10 0 ACAERN Cc1cc(CCCO)n[nH]1 38893106 343192273 /nfs/dbraw/zinc/19/22/73/343192273.db2.gz IMGAZUARNQVYLF-UHFFFAOYSA-N 0 0 140.186 0.643 10 0 ACAERN CC[C@H](O)C/C=C/C(=O)OC 38916038 343192291 /nfs/dbraw/zinc/19/22/91/343192291.db2.gz XXDGCXMOOOIYAU-KNIZRNDPSA-N 0 0 158.197 0.877 10 0 ACAERN CC1CCC(C(=O)NCC(N)=O)CC1 38916816 343192331 /nfs/dbraw/zinc/19/23/31/343192331.db2.gz FSDMFNCUKLVYLB-UHFFFAOYSA-N 0 0 198.266 0.414 10 0 ACAERN COC(=O)c1cc(N(C)C)ccn1 38893079 343192344 /nfs/dbraw/zinc/19/23/44/343192344.db2.gz XZRTURSQKOVUIE-UHFFFAOYSA-N 0 0 180.207 0.934 10 0 ACAERN Cc1ccc(N(C)CCO)nc1 38916126 343192347 /nfs/dbraw/zinc/19/23/47/343192347.db2.gz HZNSOXYTJAQRSN-UHFFFAOYSA-N 0 0 166.224 0.819 10 0 ACAERN CC[C@@H]1NC(=O)C1(C)C 38948591 343192390 /nfs/dbraw/zinc/19/23/90/343192390.db2.gz ZLWKBAWAZFXADB-YFKPBYRVSA-N 0 0 127.187 0.921 10 0 ACAERN COC(=O)[C@@H](CCF)NC(C)=O 39038657 343193418 /nfs/dbraw/zinc/19/34/18/343193418.db2.gz SHZLFTYSSQSGIU-ZCFIWIBFSA-N 0 0 177.175 0.024 10 0 ACAERN CCc1nc(C)c[n+]([O-])c1C 38948905 343192398 /nfs/dbraw/zinc/19/23/98/343192398.db2.gz RKWRVDJZVPEUJH-UHFFFAOYSA-N 0 0 152.197 0.894 10 0 ACAERN CC1=CCC[C@H](O)[C@@H]1O 38972849 343192624 /nfs/dbraw/zinc/19/26/24/343192624.db2.gz BXTPJLHVYGSCQJ-NKWVEPMBSA-N 0 0 128.171 0.448 10 0 ACAERN C[C@H](O)[C@H]1O[C@H]1C 38995443 343192638 /nfs/dbraw/zinc/19/26/38/343192638.db2.gz FHIKGRJBSRFOJT-VAYJURFESA-N 0 0 102.133 0.155 10 0 ACAERN CC(C)S(=O)(=O)[C@H]1CCC(=O)C1 38973824 343192639 /nfs/dbraw/zinc/19/26/39/343192639.db2.gz YDQQZLPSNMRYLP-QMMMGPOBSA-N 0 0 190.264 0.931 10 0 ACAERN Cn1cc([C@@H](O)c2ccccc2)nn1 39018010 343192974 /nfs/dbraw/zinc/19/29/74/343192974.db2.gz MMKIUXSVAFYFQL-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cc1nnc([C@H]2CCC(=O)N2)o1 39017474 343192987 /nfs/dbraw/zinc/19/29/87/343192987.db2.gz XQNLVWIKYFLXAD-RXMQYKEDSA-N 0 0 167.168 0.329 10 0 ACAERN CC1=NN(C)C(=O)C12CC2 39038107 343192993 /nfs/dbraw/zinc/19/29/93/343192993.db2.gz QETLWTCZDZEZKP-UHFFFAOYSA-N 0 0 138.170 0.615 10 0 ACAERN Cn1cc([C@H](O)c2ccccc2)nn1 39018009 343193001 /nfs/dbraw/zinc/19/30/01/343193001.db2.gz MMKIUXSVAFYFQL-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN C[C@@H](O)[C@@H]1OC1(C)C 39038046 343193028 /nfs/dbraw/zinc/19/30/28/343193028.db2.gz YSDUPQNXIOJZPX-UHNVWZDZSA-N 0 0 116.160 0.545 10 0 ACAERN Cc1nnc([C@@H]2CCC(=O)N2)o1 39017473 343193064 /nfs/dbraw/zinc/19/30/64/343193064.db2.gz XQNLVWIKYFLXAD-YFKPBYRVSA-N 0 0 167.168 0.329 10 0 ACAERN CC(=O)OC[C@@H]1CCC(=O)C1 39038269 343193162 /nfs/dbraw/zinc/19/31/62/343193162.db2.gz ZIFHESYGBFPMKN-SSDOTTSWSA-N 0 0 156.181 0.919 10 0 ACAERN CC(C)N1Cc2c(nc[nH]c2=O)C1=O 39039160 343193234 /nfs/dbraw/zinc/19/32/34/343193234.db2.gz AMGNPWNHGLAVLT-UHFFFAOYSA-N 0 0 193.206 0.134 10 0 ACAERN C[C@H]1CN1c1ncccc1N 39048380 343193242 /nfs/dbraw/zinc/19/32/42/343193242.db2.gz LVEIHKKXUMIDOA-OCAOPBLFSA-N 0 0 149.197 0.872 10 0 ACAERN C=CCC1=CC=C[C@H](O)[C@@H]1O 39038197 343193319 /nfs/dbraw/zinc/19/33/19/343193319.db2.gz VUGDXOGOJNHFMN-DTWKUNHWSA-N 0 0 152.193 0.781 10 0 ACAERN COC(=O)[C@H](CCF)NC(C)=O 39038656 343193325 /nfs/dbraw/zinc/19/33/25/343193325.db2.gz SHZLFTYSSQSGIU-LURJTMIESA-N 0 0 177.175 0.024 10 0 ACAERN Cn1c(CCCO)nc2cccnc21 39039113 343193338 /nfs/dbraw/zinc/19/33/38/343193338.db2.gz CWHKBPJZDDJYRX-UHFFFAOYSA-N 0 0 191.234 0.893 10 0 ACAERN CC(=O)[C@@H]1OC(C)(C)O[C@H]1CO 39038587 343193385 /nfs/dbraw/zinc/19/33/85/343193385.db2.gz RCGNXIXKZOSMQM-BQBZGAKWSA-N 0 0 174.196 0.088 10 0 ACAERN CCOC(=O)/C=C(\C)[C@@H](C)O 39038297 343193475 /nfs/dbraw/zinc/19/34/75/343193475.db2.gz HYDMODAHOUGOTB-WEWAHIQMSA-N 0 0 158.197 0.877 10 0 ACAERN CCc1cc(=O)cc(N)[nH]1 39050398 343193607 /nfs/dbraw/zinc/19/36/07/343193607.db2.gz GBBAKTUPFGSOOA-UHFFFAOYSA-N 0 0 138.170 0.520 10 0 ACAERN Cc1cc(C)c(O)c(N)[nH+]1 39050803 343193734 /nfs/dbraw/zinc/19/37/34/343193734.db2.gz CVXOIDCKNBBLHC-UHFFFAOYSA-N 0 0 138.170 0.986 10 0 ACAERN CN(O)c1cc[nH+]cc1 39050422 343193750 /nfs/dbraw/zinc/19/37/50/343193750.db2.gz ZKDUZMIZLIJVNJ-UHFFFAOYSA-N 0 0 124.143 0.907 10 0 ACAERN Cc1ccc(NC=O)nc1 39051086 343193755 /nfs/dbraw/zinc/19/37/55/343193755.db2.gz NAMYDFPTRXVCLT-UHFFFAOYSA-N 0 0 136.154 0.958 10 0 ACAERN C[S@](=O)c1cccnc1 39051477 343193815 /nfs/dbraw/zinc/19/38/15/343193815.db2.gz AWDXSGBVWLOQMX-SECBINFHSA-N 0 0 141.195 0.819 10 0 ACAERN CNC(=O)c1cnccc1C 39050709 343193848 /nfs/dbraw/zinc/19/38/48/343193848.db2.gz HPWNHXNINSWVPE-UHFFFAOYSA-N 0 0 150.181 0.750 10 0 ACAERN Cc1cc(NO)nc(C)n1 39052762 343193901 /nfs/dbraw/zinc/19/39/01/343193901.db2.gz LWROTOPCZRPQGH-UHFFFAOYSA-N 0 0 139.158 0.895 10 0 ACAERN Cc1c(F)ccc[n+]1[O-] 39051859 343193928 /nfs/dbraw/zinc/19/39/28/343193928.db2.gz CIFJXDPNAWWVKC-UHFFFAOYSA-N 0 0 127.118 0.768 10 0 ACAERN Cc1ncnc(N)c1C=O 39052876 343193944 /nfs/dbraw/zinc/19/39/44/343193944.db2.gz WETXUNYCXPANLG-UHFFFAOYSA-N 0 0 137.142 0.180 10 0 ACAERN Cc1nc2c(ccc[n+]2[O-])o1 39051832 343193948 /nfs/dbraw/zinc/19/39/48/343193948.db2.gz PJKGYKUNHYLIIS-UHFFFAOYSA-N 0 0 150.137 0.770 10 0 ACAERN Cc1ncc(/C=C/CO)cn1 39052272 343193951 /nfs/dbraw/zinc/19/39/51/343193951.db2.gz UDARCABNXUWGGP-NSCUHMNNSA-N 0 0 150.181 0.791 10 0 ACAERN Cc1ncc(/C=C\CO)cn1 39052244 343193997 /nfs/dbraw/zinc/19/39/97/343193997.db2.gz UDARCABNXUWGGP-IHWYPQMZSA-N 0 0 150.181 0.791 10 0 ACAERN Cc1cc(C2CC2)[nH]c(=O)n1 39052578 343194013 /nfs/dbraw/zinc/19/40/13/343194013.db2.gz QODMYONMGSMOCI-UHFFFAOYSA-N 0 0 150.181 0.956 10 0 ACAERN Cc1nc(N)ncc1O 39052694 343194034 /nfs/dbraw/zinc/19/40/34/343194034.db2.gz VCIHPVOAXJAJLZ-UHFFFAOYSA-N 0 0 125.131 0.073 10 0 ACAERN Cc1nc(N)c([S-])c[nH+]1 39052788 343194050 /nfs/dbraw/zinc/19/40/50/343194050.db2.gz BKGKKGFBRYFOHI-UHFFFAOYSA-N 0 0 141.199 0.656 10 0 ACAERN Cc1cc2ncnc(N)c2[nH]1 39052706 343194063 /nfs/dbraw/zinc/19/40/63/343194063.db2.gz ONZFUPPBRLTGRK-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN Cc1cnc[n+]([O-])c1C 39052605 343194075 /nfs/dbraw/zinc/19/40/75/343194075.db2.gz HLWKUYZJSUWBDW-UHFFFAOYSA-N 0 0 124.143 0.332 10 0 ACAERN Cc1cnc(NO)nc1 39052344 343194077 /nfs/dbraw/zinc/19/40/77/343194077.db2.gz ITXAHACBUYZJFS-UHFFFAOYSA-N 0 0 125.131 0.586 10 0 ACAERN Cc1ncccc1NC=O 39051812 343194079 /nfs/dbraw/zinc/19/40/79/343194079.db2.gz HUTQCQFSEXFITF-UHFFFAOYSA-N 0 0 136.154 0.958 10 0 ACAERN C[C@H](CO)c1ncccn1 39052370 343194086 /nfs/dbraw/zinc/19/40/86/343194086.db2.gz KQWJFDFWXBPVLD-ZCFIWIBFSA-N 0 0 138.170 0.572 10 0 ACAERN Cc1ncc2c(ncn2C)n1 39052434 343194101 /nfs/dbraw/zinc/19/41/01/343194101.db2.gz WPSLCNRZGGSWFO-UHFFFAOYSA-N 0 0 148.169 0.672 10 0 ACAERN CCc1[nH]c(=O)ncc1F 39052403 343194107 /nfs/dbraw/zinc/19/41/07/343194107.db2.gz FVCPJJUOYWIPHV-UHFFFAOYSA-N 0 0 142.133 0.471 10 0 ACAERN CC(=O)CCc1ncccn1 39052204 343194145 /nfs/dbraw/zinc/19/41/45/343194145.db2.gz BRSDHKGPVXWFLJ-UHFFFAOYSA-N 0 0 150.181 0.998 10 0 ACAERN Cc1c[n+]([O-])cnc1C 39052618 343194147 /nfs/dbraw/zinc/19/41/47/343194147.db2.gz MFDNIKGJRLRWSL-UHFFFAOYSA-N 0 0 124.143 0.332 10 0 ACAERN CC[C@H](O)c1cncnc1 39052340 343194156 /nfs/dbraw/zinc/19/41/56/343194156.db2.gz RMFNEVRMNHXBPP-ZETCQYMHSA-N 0 0 138.170 0.920 10 0 ACAERN Cc1nc[n+]([O-])cc1Cl 39052616 343194158 /nfs/dbraw/zinc/19/41/58/343194158.db2.gz ZOXAAIDMKLVDEG-UHFFFAOYSA-N 0 0 144.561 0.677 10 0 ACAERN O=c1[nH]cc(O)c2cc[nH]c12 39051629 343194167 /nfs/dbraw/zinc/19/41/67/343194167.db2.gz RXIHOKFBVUWKQA-UHFFFAOYSA-N 0 0 150.137 0.562 10 0 ACAERN CC1=NC(=O)C2=CC=NC2=N1 39052767 343194172 /nfs/dbraw/zinc/19/41/72/343194172.db2.gz QKHCPTQFCPJFMU-UHFFFAOYSA-N 0 0 147.137 0.354 10 0 ACAERN CCc1cncnc1N 39053388 343194269 /nfs/dbraw/zinc/19/42/69/343194269.db2.gz SEXUYRLSNKDINT-UHFFFAOYSA-N 0 0 123.159 0.621 10 0 ACAERN CN(C)c1ccnc(F)n1 39053278 343194289 /nfs/dbraw/zinc/19/42/89/343194289.db2.gz ODOYMUNOPQPKPL-UHFFFAOYSA-N 0 0 141.149 0.682 10 0 ACAERN Cc1ncc2c(n1)NN=CN2 39053495 343194308 /nfs/dbraw/zinc/19/43/08/343194308.db2.gz KQSJNABYWMYIPI-UHFFFAOYSA-N 0 0 149.157 0.566 10 0 ACAERN Cc1ccnc[n+]1[O-] 39053338 343194316 /nfs/dbraw/zinc/19/43/16/343194316.db2.gz RFRRXGRVBPKDBG-UHFFFAOYSA-N 0 0 110.116 0.023 10 0 ACAERN Cc1ncc2c(n1)N(C)CC2 39053460 343194341 /nfs/dbraw/zinc/19/43/41/343194341.db2.gz VUVQIXHSVAVQFN-UHFFFAOYSA-N 0 0 149.197 0.777 10 0 ACAERN C[S@](=O)c1ccncn1 39053628 343194352 /nfs/dbraw/zinc/19/43/52/343194352.db2.gz LEGJRLXMYHVXFF-SECBINFHSA-N 0 0 142.183 0.214 10 0 ACAERN Cc1[nH]c(=O)ncc1F 39053689 343194436 /nfs/dbraw/zinc/19/44/36/343194436.db2.gz RTSAUCLEPCCFAF-UHFFFAOYSA-N 0 0 128.106 0.217 10 0 ACAERN Cc1nc(F)nc(N)c1C 39053531 343194396 /nfs/dbraw/zinc/19/43/96/343194396.db2.gz PHOHNYJVXVUZLJ-UHFFFAOYSA-N 0 0 141.149 0.815 10 0 ACAERN Cc1nccc(N(C)C)n1 39053710 343194401 /nfs/dbraw/zinc/19/44/01/343194401.db2.gz KDUWWQCGLSYDIY-UHFFFAOYSA-N 0 0 137.186 0.851 10 0 ACAERN Cc1nc2c(c(=O)[nH]1)CCO2 39053424 343194406 /nfs/dbraw/zinc/19/44/06/343194406.db2.gz ZFOSQWRJBYPNJC-UHFFFAOYSA-N 0 0 152.153 0.013 10 0 ACAERN Cc1cc(Cl)nc[n+]1[O-] 39053142 343194411 /nfs/dbraw/zinc/19/44/11/343194411.db2.gz ULVBCXHARQBRIA-UHFFFAOYSA-N 0 0 144.561 0.677 10 0 ACAERN CN(N=O)c1ccncn1 39053590 343194421 /nfs/dbraw/zinc/19/44/21/343194421.db2.gz KFPZBEOZAGBDDI-UHFFFAOYSA-N 0 0 138.130 0.594 10 0 ACAERN Cc1ncncc1N(C)C 39053092 343194426 /nfs/dbraw/zinc/19/44/26/343194426.db2.gz MRFUZFLHXXXEJU-UHFFFAOYSA-N 0 0 137.186 0.851 10 0 ACAERN Cc1ncncc1CCO 39053462 343194433 /nfs/dbraw/zinc/19/44/33/343194433.db2.gz MASJHMMIRVHTDV-UHFFFAOYSA-N 0 0 138.170 0.320 10 0 ACAERN CC1=NNc2ncncc2N1 39053496 343194441 /nfs/dbraw/zinc/19/44/41/343194441.db2.gz JRWOXQRIGMGOFM-UHFFFAOYSA-N 0 0 149.157 0.647 10 0 ACAERN C=C1C=Nc2nc[nH]c(=O)c21 39053766 343194444 /nfs/dbraw/zinc/19/44/44/343194444.db2.gz NOFPTHVKTMIMAX-UHFFFAOYSA-N 0 0 147.137 0.354 10 0 ACAERN Cc1cnc[n+]([O-])c1 39053552 343194466 /nfs/dbraw/zinc/19/44/66/343194466.db2.gz LGZOHWUBLSMKAX-UHFFFAOYSA-N 0 0 110.116 0.023 10 0 ACAERN Cc1nc(N)c(C)c(F)n1 39053529 343194502 /nfs/dbraw/zinc/19/45/02/343194502.db2.gz MBZQYPUULBLLNZ-UHFFFAOYSA-N 0 0 141.149 0.815 10 0 ACAERN C[S@](=O)c1cncnc1 39053626 343194505 /nfs/dbraw/zinc/19/45/05/343194505.db2.gz OJZDJNGQQLGHLA-SECBINFHSA-N 0 0 142.183 0.214 10 0 ACAERN CN(C)c1cc(F)ncn1 39053176 343194520 /nfs/dbraw/zinc/19/45/20/343194520.db2.gz TWPABSDXPPRMFV-UHFFFAOYSA-N 0 0 141.149 0.682 10 0 ACAERN Cc1[nH]c(=O)ncc1Cl 39053034 343194523 /nfs/dbraw/zinc/19/45/23/343194523.db2.gz GBQUZZSMOQVOEJ-UHFFFAOYSA-N 0 0 144.561 0.732 10 0 ACAERN CN(C=O)Cc1cccnc1 39054496 343194650 /nfs/dbraw/zinc/19/46/50/343194650.db2.gz UNCZNEQPIKUKGY-UHFFFAOYSA-N 0 0 150.181 0.670 10 0 ACAERN CCC1=[NH+]CC[C@@H](C(=O)[O-])N1 39057898 343194694 /nfs/dbraw/zinc/19/46/94/343194694.db2.gz UQMCNTQAZYBDRP-YFKPBYRVSA-N 0 0 156.185 0.241 10 0 ACAERN Cc1ccc(S(N)(=O)=O)cc1O 39054037 343194697 /nfs/dbraw/zinc/19/46/97/343194697.db2.gz GDICVQLUNBWCQH-UHFFFAOYSA-N 0 0 187.220 0.348 10 0 ACAERN C[C@H](N)C(=O)Oc1ccccc1 39058476 343194701 /nfs/dbraw/zinc/19/47/01/343194701.db2.gz HCRMTRJXSDDOIK-ZETCQYMHSA-N 0 0 165.192 0.939 10 0 ACAERN CC1=C(C)[NH2+]C=C(C(=O)[O-])N1 39057725 343194709 /nfs/dbraw/zinc/19/47/09/343194709.db2.gz SHVFCAAMUFPJRU-UHFFFAOYSA-N 0 0 154.169 0.357 10 0 ACAERN Cc1nc(S(N)(=O)=O)c(C)s1 39054080 343194729 /nfs/dbraw/zinc/19/47/29/343194729.db2.gz HUIVFBKTGQOPLL-UHFFFAOYSA-N 0 0 192.265 0.407 10 0 ACAERN Cc1cccc(S(N)(=O)=O)c1O 39054027 343194730 /nfs/dbraw/zinc/19/47/30/343194730.db2.gz KMHNQXRNMLOEII-UHFFFAOYSA-N 0 0 187.220 0.348 10 0 ACAERN CC1=N[C@H](C(=O)[O-])C=[NH+][C@H]1C 39057731 343194739 /nfs/dbraw/zinc/19/47/39/343194739.db2.gz HPGQHSJSJWLFCV-NJGYIYPDSA-N 0 0 154.169 0.373 10 0 ACAERN CCC1=[NH+]CC[C@H](C(=O)[O-])N1 39057899 343194748 /nfs/dbraw/zinc/19/47/48/343194748.db2.gz UQMCNTQAZYBDRP-RXMQYKEDSA-N 0 0 156.185 0.241 10 0 ACAERN CC1=CN2CNC(=O)C2=CO1 39057607 343194765 /nfs/dbraw/zinc/19/47/65/343194765.db2.gz XSIGFMWMUKZMDS-UHFFFAOYSA-N 0 0 152.153 0.109 10 0 ACAERN CC1=N[C@H](C(=O)[O-])C=[NH+][C@@H]1C 39057730 343194787 /nfs/dbraw/zinc/19/47/87/343194787.db2.gz HPGQHSJSJWLFCV-XINAWCOVSA-N 0 0 154.169 0.373 10 0 ACAERN CC1=N[C@@H](C(=O)[O-])C=[NH+][C@H]1C 39057733 343194795 /nfs/dbraw/zinc/19/47/95/343194795.db2.gz HPGQHSJSJWLFCV-UJURSFKZSA-N 0 0 154.169 0.373 10 0 ACAERN CC1=C2C(=O)NCN2C=CO1 39057608 343194800 /nfs/dbraw/zinc/19/48/00/343194800.db2.gz NGAZTMPXULDZID-UHFFFAOYSA-N 0 0 152.153 0.109 10 0 ACAERN CCc1csc(S(N)(=O)=O)c1 39054060 343194820 /nfs/dbraw/zinc/19/48/20/343194820.db2.gz RGZDYKZTOFITHL-UHFFFAOYSA-N 0 0 191.277 0.958 10 0 ACAERN CC1=N[C@@H](C(=O)[O-])C=[NH+][C@@H]1C 39057732 343194863 /nfs/dbraw/zinc/19/48/63/343194863.db2.gz HPGQHSJSJWLFCV-INEUFUBQSA-N 0 0 154.169 0.373 10 0 ACAERN Cc1cnc(S(N)(=O)=O)s1 39053951 343194883 /nfs/dbraw/zinc/19/48/83/343194883.db2.gz PHSCPVJKPCWQDN-UHFFFAOYSA-N 0 0 178.238 0.099 10 0 ACAERN Cc1cccc(S(N)(=O)=O)c1N 39054029 343194905 /nfs/dbraw/zinc/19/49/05/343194905.db2.gz LBDDUUNOTCZQJL-UHFFFAOYSA-N 0 0 186.236 0.225 10 0 ACAERN CC(C)[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] 39058002 343194908 /nfs/dbraw/zinc/19/49/08/343194908.db2.gz MUTKETLQEPQKEP-BQBZGAKWSA-N 0 0 157.213 0.705 10 0 ACAERN Cc1cc(=O)n2cncc2[nH]1 39059132 343195063 /nfs/dbraw/zinc/19/50/63/343195063.db2.gz BJMODBFOEVXSQP-UHFFFAOYSA-N 0 0 149.153 0.331 10 0 ACAERN Cc1[nH]c(=O)sc1C=O 39061247 343195066 /nfs/dbraw/zinc/19/50/66/343195066.db2.gz IEEKUCZFESYYPH-UHFFFAOYSA-N 0 0 143.167 0.557 10 0 ACAERN C[C@]1(O)CN2C=CC=CC2=N1 39059154 343195135 /nfs/dbraw/zinc/19/51/35/343195135.db2.gz NZHUYUJZDAAHSZ-QMMMGPOBSA-N 0 0 150.181 0.493 10 0 ACAERN C[C@H]1O[C@@H]1c1cc[n+]([O-])cc1 39059297 343195156 /nfs/dbraw/zinc/19/51/56/343195156.db2.gz PNIPHGWXGTZYCB-SVRRBLITSA-N 0 0 151.165 0.780 10 0 ACAERN C[C@H](O)c1[nH]ccc(=O)c1O 39059578 343195159 /nfs/dbraw/zinc/19/51/59/343195159.db2.gz KYRFFJKCXRTVNH-BYPYZUCNSA-N 0 0 155.153 0.134 10 0 ACAERN C[C@H]1O[C@H]1c1cc[n+]([O-])cc1 39059295 343195161 /nfs/dbraw/zinc/19/51/61/343195161.db2.gz PNIPHGWXGTZYCB-HTRCEHHLSA-N 0 0 151.165 0.780 10 0 ACAERN CC1=NN(C)C(=O)C1C=O 39060637 343195163 /nfs/dbraw/zinc/19/51/63/343195163.db2.gz ZUSPPFMYIUQBKY-UHFFFAOYSA-N 0 0 140.142 0.247 10 0 ACAERN C[C@H]1O[C@@H]1c1cccc[n+]1[O-] 39059301 343195199 /nfs/dbraw/zinc/19/51/99/343195199.db2.gz ZNVUTVSAGTWOKH-SVRRBLITSA-N 0 0 151.165 0.780 10 0 ACAERN CN(C=O)c1ccccc1O 39059279 343195217 /nfs/dbraw/zinc/19/52/17/343195217.db2.gz BAGHZIVIPUADNZ-UHFFFAOYSA-N 0 0 151.165 0.985 10 0 ACAERN CC1=N[C@@H](C(N)=O)CS1 39064461 343195343 /nfs/dbraw/zinc/19/53/43/343195343.db2.gz YCRRODGKAQZMTB-SCSAIBSYSA-N 0 0 144.199 0.006 10 0 ACAERN CNC(=O)c1cncc(C)n1 39064741 343195349 /nfs/dbraw/zinc/19/53/49/343195349.db2.gz VCIWVMLXDXPVKV-UHFFFAOYSA-N 0 0 151.169 0.145 10 0 ACAERN Cc1cn2nccc2n1C=O 39061863 343195369 /nfs/dbraw/zinc/19/53/69/343195369.db2.gz FPQMEULJWZUZCE-UHFFFAOYSA-N 0 0 149.153 0.483 10 0 ACAERN CCc1ccc(C(N)=O)nc1 39064681 343195418 /nfs/dbraw/zinc/19/54/18/343195418.db2.gz UCBJCOXZCMCJJR-UHFFFAOYSA-N 0 0 150.181 0.743 10 0 ACAERN CNC(=O)c1ncccc1N 39064717 343195420 /nfs/dbraw/zinc/19/54/20/343195420.db2.gz ACQSXOWTAAETIH-UHFFFAOYSA-N 0 0 151.169 0.023 10 0 ACAERN CCc1nccnc1C(N)=O 39064713 343195437 /nfs/dbraw/zinc/19/54/37/343195437.db2.gz RMPQHYUEGIDFHG-UHFFFAOYSA-N 0 0 151.169 0.138 10 0 ACAERN CN1C=C(C(N)=O)CCC1 39063951 343195444 /nfs/dbraw/zinc/19/54/44/343195444.db2.gz WRJAZJAQHNXBHG-UHFFFAOYSA-N 0 0 140.186 0.081 10 0 ACAERN Cc1ccc(C(=O)NC=O)cc1 39063484 343195495 /nfs/dbraw/zinc/19/54/95/343195495.db2.gz AUSVRQDTBWRPPD-UHFFFAOYSA-N 0 0 163.176 0.881 10 0 ACAERN Cc1cc(N)ncc1C(N)=O 39064747 343195508 /nfs/dbraw/zinc/19/55/08/343195508.db2.gz HTIMKIZUGLGOQT-UHFFFAOYSA-N 0 0 151.169 0.071 10 0 ACAERN CN1CN(C=O)CC(C)(C)C1 39063015 343195535 /nfs/dbraw/zinc/19/55/35/343195535.db2.gz PMJHHJJKPCDWGY-UHFFFAOYSA-N 0 0 156.229 0.374 10 0 ACAERN CC1=N[C@H](C(N)=O)CS1 39064459 343195560 /nfs/dbraw/zinc/19/55/60/343195560.db2.gz YCRRODGKAQZMTB-BYPYZUCNSA-N 0 0 144.199 0.006 10 0 ACAERN CCc1cnccc1C(N)=O 39064677 343195597 /nfs/dbraw/zinc/19/55/97/343195597.db2.gz UQELUVNZHZNFIV-UHFFFAOYSA-N 0 0 150.181 0.743 10 0 ACAERN CC[C@@H](O)[C@H](C)C(C)=O 39068505 343196262 /nfs/dbraw/zinc/19/62/62/343196262.db2.gz KOFQZZHOSWGVHP-IYSWYEEDSA-N 0 0 130.187 0.982 10 0 ACAERN CNC(=O)c1ccncc1O 39064796 343195849 /nfs/dbraw/zinc/19/58/49/343195849.db2.gz DTKLTGOIORBUBQ-UHFFFAOYSA-N 0 0 152.153 0.147 10 0 ACAERN CCc1cncc(C(N)=O)n1 39064761 343195918 /nfs/dbraw/zinc/19/59/18/343195918.db2.gz IPHBDKSBYRWDTC-UHFFFAOYSA-N 0 0 151.169 0.138 10 0 ACAERN CC[C@H](C)[N@@H+]1CC[C@H]1C(=O)[O-] 39066704 343195920 /nfs/dbraw/zinc/19/59/20/343195920.db2.gz OFLVIXDROQMQQM-BQBZGAKWSA-N 0 0 157.213 0.944 10 0 ACAERN CC1(C)CC(=O)[C@H](C(N)=O)C1 39065002 343195938 /nfs/dbraw/zinc/19/59/38/343195938.db2.gz AIIWKWSCTJWBIO-RXMQYKEDSA-N 0 0 155.197 0.477 10 0 ACAERN Cc1nnc2n1CCC2 39073727 343196185 /nfs/dbraw/zinc/19/61/85/343196185.db2.gz SFWHQGREGPPQRH-UHFFFAOYSA-N 0 0 123.159 0.533 10 0 ACAERN CNC(=S)CC(C)=O 39068560 343196200 /nfs/dbraw/zinc/19/62/00/343196200.db2.gz NVKGDLUWBBXCMQ-UHFFFAOYSA-N 0 0 131.200 0.512 10 0 ACAERN CC[S@@](=O)CC(C)=O 39068645 343196224 /nfs/dbraw/zinc/19/62/24/343196224.db2.gz NOFQBLISXNYWSM-QMMMGPOBSA-N 0 0 134.200 0.344 10 0 ACAERN C[C@H](O)C(=O)c1ccc[nH]1 39068978 343196226 /nfs/dbraw/zinc/19/62/26/343196226.db2.gz YFHPHDASXPLWDI-YFKPBYRVSA-N 0 0 139.154 0.578 10 0 ACAERN CC[C@@H](O)[C@@H](C)C(C)=O 39068504 343196232 /nfs/dbraw/zinc/19/62/32/343196232.db2.gz KOFQZZHOSWGVHP-CAHLUQPWSA-N 0 0 130.187 0.982 10 0 ACAERN Cc1cn(C)ccc1=O 39073703 343196239 /nfs/dbraw/zinc/19/62/39/343196239.db2.gz HOCLMYVQINQGNJ-UHFFFAOYSA-N 0 0 123.155 0.694 10 0 ACAERN CCn1cc(C(C)=O)nn1 39068937 343196285 /nfs/dbraw/zinc/19/62/85/343196285.db2.gz ZZXMSNXYVWPTBO-UHFFFAOYSA-N 0 0 139.158 0.501 10 0 ACAERN 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/nfs/dbraw/zinc/20/15/12/343201512.db2.gz HIOSKZYJXVXCRK-UHFFFAOYSA-N 0 0 187.312 0.080 10 0 ACAERN Cc1nc2c(O)cccc2n(C)c1=O 39115413 343201539 /nfs/dbraw/zinc/20/15/39/343201539.db2.gz IXULCLXVOCXASM-UHFFFAOYSA-N 0 0 190.202 0.948 10 0 ACAERN CC1(C)N=CNC1=N 39118400 343201652 /nfs/dbraw/zinc/20/16/52/343201652.db2.gz GPVHHXRTFJHLTF-UHFFFAOYSA-N 0 0 111.148 0.164 10 0 ACAERN Cc1cc(N)cc(CO)c1N 39118200 343201720 /nfs/dbraw/zinc/20/17/20/343201720.db2.gz SCUGSSLEYBYIAK-UHFFFAOYSA-N 0 0 152.197 0.652 10 0 ACAERN Cc1cc[n+]([O-])cc1F 39116716 343201724 /nfs/dbraw/zinc/20/17/24/343201724.db2.gz WESUTBLFFZUEKN-UHFFFAOYSA-N 0 0 127.118 0.768 10 0 ACAERN CC1=NN(c2ccccn2)[S@](=O)O1 39117131 343201752 /nfs/dbraw/zinc/20/17/52/343201752.db2.gz XQQKJEOKZUKXDF-ZDUSSCGKSA-N 0 0 197.219 0.830 10 0 ACAERN CNC(=O)[C@H](C)Oc1ccc(F)nc1 39117252 343201781 /nfs/dbraw/zinc/20/17/81/343201781.db2.gz MOOMKIXZLHIPSH-LURJTMIESA-N 0 0 198.197 0.734 10 0 ACAERN Cc1c(C=O)[nH]c2c1C(=O)CC2=O 39116449 343201784 /nfs/dbraw/zinc/20/17/84/343201784.db2.gz RDBVUBZFEJUCKA-UHFFFAOYSA-N 0 0 177.159 0.905 10 0 ACAERN Cc1cc(F)cc[n+]1[O-] 39116724 343201834 /nfs/dbraw/zinc/20/18/34/343201834.db2.gz YWJRBTVBRINDOJ-UHFFFAOYSA-N 0 0 127.118 0.768 10 0 ACAERN CCCCOc1cc(N)[n+]([O-])c(N)c1 39117165 343201854 /nfs/dbraw/zinc/20/18/54/343201854.db2.gz LGFBZQSIXGTCDL-UHFFFAOYSA-N 0 0 197.238 0.663 10 0 ACAERN CC1=NN(c2ccccn2)[S@@](=O)O1 39117129 343201875 /nfs/dbraw/zinc/20/18/75/343201875.db2.gz XQQKJEOKZUKXDF-CYBMUJFWSA-N 0 0 197.219 0.830 10 0 ACAERN CNC(=O)[C@@H](C)Oc1ccc(F)nc1 39117254 343201916 /nfs/dbraw/zinc/20/19/16/343201916.db2.gz MOOMKIXZLHIPSH-ZCFIWIBFSA-N 0 0 198.197 0.734 10 0 ACAERN CC(C)Cc1nc(N)no1 39118646 343202133 /nfs/dbraw/zinc/20/21/33/343202133.db2.gz HDVYQBCYPCYUIV-UHFFFAOYSA-N 0 0 141.174 0.850 10 0 ACAERN CCCCc1nc(N)no1 39118679 343202168 /nfs/dbraw/zinc/20/21/68/343202168.db2.gz ZKKUACABODBQNI-UHFFFAOYSA-N 0 0 141.174 0.994 10 0 ACAERN CC(C)[C@H](CO)[C@H](C)O 39221920 343206722 /nfs/dbraw/zinc/20/67/22/343206722.db2.gz KWMHZRGWEGBCTJ-BQBZGAKWSA-N 0 0 132.203 0.632 10 0 ACAERN Cc1c[nH]oc1=O 39119944 343202286 /nfs/dbraw/zinc/20/22/86/343202286.db2.gz MGDDCOQTUFIGCN-UHFFFAOYSA-N 0 0 99.089 0.689 10 0 ACAERN Cc1nc2c(O)cccc2c(=O)n1N 39124454 343202740 /nfs/dbraw/zinc/20/27/40/343202740.db2.gz SJSMNXIWFVIBRI-UHFFFAOYSA-N 0 0 191.190 0.124 10 0 ACAERN CCn1ccc(NC(C)=O)nc1=O 39125938 343202784 /nfs/dbraw/zinc/20/27/84/343202784.db2.gz OVPDGKPJFCGEDH-UHFFFAOYSA-N 0 0 181.195 0.222 10 0 ACAERN CN(C)c1oc2c(oc[n+]2[O-])c1N 39126754 343202805 /nfs/dbraw/zinc/20/28/05/343202805.db2.gz IQYMZWQFESUPKI-UHFFFAOYSA-N 0 0 183.167 0.307 10 0 ACAERN COC(=O)N[C@@H](C)[C@H](C)C(=O)OC 39126244 343202915 /nfs/dbraw/zinc/20/29/15/343202915.db2.gz ONVCSYMIYKMWNY-WDSKDSINSA-N 0 0 189.211 0.540 10 0 ACAERN CCCC(=O)N[C@@H]1C=C[C@@H](CO)C1 39126419 343202944 /nfs/dbraw/zinc/20/29/44/343202944.db2.gz PVRSHAUROLANIJ-RKDXNWHRSA-N 0 0 183.251 0.840 10 0 ACAERN O=C(CO)C(Cl)(Cl)Cl 39128383 343202958 /nfs/dbraw/zinc/20/29/58/343202958.db2.gz PYQHOQYKUZNQGW-UHFFFAOYSA-N 0 0 177.414 0.918 10 0 ACAERN CCCC(=O)NC1=NCC(=O)S1 39125964 343202960 /nfs/dbraw/zinc/20/29/60/343202960.db2.gz NBZFAWQULDFMDU-UHFFFAOYSA-N 0 0 186.236 0.532 10 0 ACAERN CN(C)c1oc2c[n+]([O-])oc2c1N 39126746 343202992 /nfs/dbraw/zinc/20/29/92/343202992.db2.gz NCWKHPXLKFJWML-UHFFFAOYSA-N 0 0 183.167 0.307 10 0 ACAERN CC(C)C(=O)[C@H]1O[C@@H]1C 39132217 343203055 /nfs/dbraw/zinc/20/30/55/343203055.db2.gz RVCFTZRSRVQVQG-VDTYLAMSSA-N 0 0 128.171 0.999 10 0 ACAERN CCCC(=O)N[C@H]1C=C[C@H](CO)C1 39126420 343203058 /nfs/dbraw/zinc/20/30/58/343203058.db2.gz PVRSHAUROLANIJ-IUCAKERBSA-N 0 0 183.251 0.840 10 0 ACAERN COC(=O)N[C@@H](C)[C@@H](C)C(=O)OC 39126245 343203063 /nfs/dbraw/zinc/20/30/63/343203063.db2.gz ONVCSYMIYKMWNY-RITPCOANSA-N 0 0 189.211 0.540 10 0 ACAERN CCCC[C@@H]1O[C@@H]1CO 39132366 343203082 /nfs/dbraw/zinc/20/30/82/343203082.db2.gz VJHAPKJZBOYGOD-NKWVEPMBSA-N 0 0 130.187 0.936 10 0 ACAERN CN(C)c1c2oc(N)cc2o[n+]1[O-] 39126747 343203128 /nfs/dbraw/zinc/20/31/28/343203128.db2.gz HVOJXRXIIPUQLU-UHFFFAOYSA-N 0 0 183.167 0.307 10 0 ACAERN Cc1cc2n(n1)CC[C@H](O)C2 39133848 343203225 /nfs/dbraw/zinc/20/32/25/343203225.db2.gz RHWGMIHTJHQSDE-QMMMGPOBSA-N 0 0 152.197 0.499 10 0 ACAERN CCn1nc(C)c(N)c1NC 39133836 343203236 /nfs/dbraw/zinc/20/32/36/343203236.db2.gz SFVQBGGGBVGGDE-UHFFFAOYSA-N 0 0 154.217 0.835 10 0 ACAERN CCC1=[NH+]c2[n-]cnc2C(=O)CN1 39133072 343203242 /nfs/dbraw/zinc/20/32/42/343203242.db2.gz XVSZTZNYDVRZLF-UHFFFAOYSA-N 0 0 178.195 0.636 10 0 ACAERN Cc1nc[nH]c1NS(C)(=O)=O 39133332 343203244 /nfs/dbraw/zinc/20/32/44/343203244.db2.gz HKJBXVKBBMMAIL-UHFFFAOYSA-N 0 0 175.213 0.090 10 0 ACAERN O=C1NC(=O)[C@H](C(F)(F)F)N1 39132929 343203277 /nfs/dbraw/zinc/20/32/77/343203277.db2.gz UPQODHIVSJQJJZ-PVQJCKRUSA-N 0 0 168.074 0.597 10 0 ACAERN CC1=C2C(=O)CCC[C@H]2NN1 39133820 343203294 /nfs/dbraw/zinc/20/32/94/343203294.db2.gz UPFRCUZJJKUIGQ-HTRCEHHLSA-N 0 0 152.197 0.703 10 0 ACAERN Cc1[nH]c(=O)c2c(C)[nH][nH]c1-2 39134079 343203315 /nfs/dbraw/zinc/20/33/15/343203315.db2.gz BUBOWKKBZFMVAS-SCSAIBSYSA-N 0 0 151.169 0.523 10 0 ACAERN CCc1[nH]nc(NC=O)c1C 39134001 343203344 /nfs/dbraw/zinc/20/33/44/343203344.db2.gz JWKZKMGVZHQSFQ-UHFFFAOYSA-N 0 0 153.185 0.849 10 0 ACAERN Cc1nc(NCCO)c(Cl)[nH]1 39133028 343203352 /nfs/dbraw/zinc/20/33/52/343203352.db2.gz XVNLMTCYLPIRCW-UHFFFAOYSA-N 0 0 175.619 0.776 10 0 ACAERN O=C1NC(=O)[C@@H](C(F)(F)F)N1 39132928 343203360 /nfs/dbraw/zinc/20/33/60/343203360.db2.gz UPQODHIVSJQJJZ-SFOWXEAESA-N 0 0 168.074 0.597 10 0 ACAERN Cc1[nH]c(=O)c2c(C)[nH][nH]c1-2 39134078 343203378 /nfs/dbraw/zinc/20/33/78/343203378.db2.gz BUBOWKKBZFMVAS-BYPYZUCNSA-N 0 0 151.169 0.523 10 0 ACAERN CCC1(CC)CN(C)NC1=O 39133977 343203402 /nfs/dbraw/zinc/20/34/02/343203402.db2.gz VQSTVZMWYLNKIB-UHFFFAOYSA-N 0 0 156.229 0.769 10 0 ACAERN Cc1cn2nc(N)c(N)c2[nH]1 39133864 343203405 /nfs/dbraw/zinc/20/34/05/343203405.db2.gz XDKRKCVISUIBMN-UHFFFAOYSA-N 0 0 151.173 0.135 10 0 ACAERN CCCCn1[nH]c(N)cc1=O 39133919 343203415 /nfs/dbraw/zinc/20/34/15/343203415.db2.gz VBBPRLYFZXBZPO-UHFFFAOYSA-N 0 0 155.201 0.291 10 0 ACAERN CC[C@H](C)Nc1cc(=O)[nH][nH]1 39134040 343203418 /nfs/dbraw/zinc/20/34/18/343203418.db2.gz HYFWDERMUDVADX-YFKPBYRVSA-N 0 0 155.201 0.208 10 0 ACAERN Cc1cc(N(O)C=N)n(C)n1 39133815 343203420 /nfs/dbraw/zinc/20/34/20/343203420.db2.gz IJPCDEUBTWNIOL-UHFFFAOYSA-N 0 0 154.173 0.531 10 0 ACAERN CC1=C2C(=O)CCC[C@@H]2NN1 39133819 343203453 /nfs/dbraw/zinc/20/34/53/343203453.db2.gz UPFRCUZJJKUIGQ-POYBYMJQSA-N 0 0 152.197 0.703 10 0 ACAERN O=C1NC[C@H](c2ccc(O)cc2)N1 39133159 343203458 /nfs/dbraw/zinc/20/34/58/343203458.db2.gz DJWQMVUTIIWZKS-MRVPVSSYSA-N 0 0 178.191 0.746 10 0 ACAERN CC1=C2C(=O)CCC[C@@H]2NN1 39133821 343203481 /nfs/dbraw/zinc/20/34/81/343203481.db2.gz UPFRCUZJJKUIGQ-XPUUQOCRSA-N 0 0 152.197 0.703 10 0 ACAERN Cc1nn(C)c2c1C(=O)OC2 39134063 343203497 /nfs/dbraw/zinc/20/34/97/343203497.db2.gz FJLBPSFLGJQOIZ-UHFFFAOYSA-N 0 0 152.153 0.399 10 0 ACAERN Cc1nc(NCCO)c[nH]1 39132828 343203501 /nfs/dbraw/zinc/20/35/01/343203501.db2.gz MAQDBIDLYUZHEC-UHFFFAOYSA-N 0 0 141.174 0.122 10 0 ACAERN CC1=C2C(=O)CCC[C@H]2NN1 39133822 343203519 /nfs/dbraw/zinc/20/35/19/343203519.db2.gz UPFRCUZJJKUIGQ-SVRRBLITSA-N 0 0 152.197 0.703 10 0 ACAERN Cc1csc(CNC=O)n1 39134839 343203690 /nfs/dbraw/zinc/20/36/90/343203690.db2.gz HYSCZAQDZMTPOY-UHFFFAOYSA-N 0 0 156.210 0.698 10 0 ACAERN Cc1cnc(CNC=O)s1 39134837 343203700 /nfs/dbraw/zinc/20/37/00/343203700.db2.gz PSEAMBTXBKATMF-UHFFFAOYSA-N 0 0 156.210 0.698 10 0 ACAERN C[C@H](NC=O)c1nccs1 39134835 343203715 /nfs/dbraw/zinc/20/37/15/343203715.db2.gz CNCOSTWAROXNBW-YFKPBYRVSA-N 0 0 156.210 0.950 10 0 ACAERN Cc1ncsc1NN 39134498 343203744 /nfs/dbraw/zinc/20/37/44/343203744.db2.gz ZMVLYNBJMSORAT-UHFFFAOYSA-N 0 0 129.188 0.737 10 0 ACAERN Cc1cn2ncc(N)c2nc1N 39136073 343204018 /nfs/dbraw/zinc/20/40/18/343204018.db2.gz QFFBPYPPXFKEPC-UHFFFAOYSA-N 0 0 163.184 0.202 10 0 ACAERN CN1c2ccccc2C(=O)[C@H]1N 39135952 343204027 /nfs/dbraw/zinc/20/40/27/343204027.db2.gz BODRTHOBFMGQAO-VIFPVBQESA-N 0 0 162.192 0.604 10 0 ACAERN Cc1nnc(Cl)c(N)c1N 39135444 343204049 /nfs/dbraw/zinc/20/40/49/343204049.db2.gz DEWBLADMHFUXTQ-UHFFFAOYSA-N 0 0 158.592 0.603 10 0 ACAERN CCc1c[nH]c(=O)s1 39135016 343204084 /nfs/dbraw/zinc/20/40/84/343204084.db2.gz FWJYWBNAWXABKQ-UHFFFAOYSA-N 0 0 129.184 0.999 10 0 ACAERN COC(Cl)(Cl)C(N)=O 39135361 343204179 /nfs/dbraw/zinc/20/41/79/343204179.db2.gz MXKBSDZMMXKYJK-UHFFFAOYSA-N 0 0 157.984 0.250 10 0 ACAERN CN(C=O)c1nccs1 39134990 343204225 /nfs/dbraw/zinc/20/42/25/343204225.db2.gz RRWFSVUGLRZXFT-UHFFFAOYSA-N 0 0 142.183 0.736 10 0 ACAERN Cc1nc2ccnn2c(C)c1N 39136165 343204233 /nfs/dbraw/zinc/20/42/33/343204233.db2.gz PNSCXSIYZHHAGN-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN CC(C)C(O)(C(N)=O)C(C)C 39135513 343204237 /nfs/dbraw/zinc/20/42/37/343204237.db2.gz PPFCHHCFHUMKIU-UHFFFAOYSA-N 0 0 159.229 0.515 10 0 ACAERN Cc1nc(C(N)=O)c(N)s1 39135261 343204238 /nfs/dbraw/zinc/20/42/38/343204238.db2.gz WIQCMOCQJSQTKW-UHFFFAOYSA-N 0 0 157.198 0.133 10 0 ACAERN CCC(=O)N(C)C1=NCCS1 39138840 343204424 /nfs/dbraw/zinc/20/44/24/343204424.db2.gz XSDDSGYWCMTDMI-UHFFFAOYSA-N 0 0 172.253 0.958 10 0 ACAERN CCC(=O)N(C)CC[S@@](C)=O 39139129 343204458 /nfs/dbraw/zinc/20/44/58/343204458.db2.gz HMKYTULYJHRKEA-NSHDSACASA-N 0 0 177.269 0.233 10 0 ACAERN CCCC(=O)NC(=N)n1cccn1 39138880 343204486 /nfs/dbraw/zinc/20/44/86/343204486.db2.gz NPQNONVFNRPJEJ-UHFFFAOYSA-N 0 0 180.211 0.582 10 0 ACAERN CCC(=O)N(C)CC[S@](C)=O 39139127 343204494 /nfs/dbraw/zinc/20/44/94/343204494.db2.gz HMKYTULYJHRKEA-LLVKDONJSA-N 0 0 177.269 0.233 10 0 ACAERN CCCC(=O)NCC1(C)COC1 39138915 343204496 /nfs/dbraw/zinc/20/44/96/343204496.db2.gz RDIKYPGMLQPUJI-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN FC(F)(F)N1CCOCC1 39136747 343204515 /nfs/dbraw/zinc/20/45/15/343204515.db2.gz BIGKRNVPITVXFS-UHFFFAOYSA-N 0 0 155.119 0.838 10 0 ACAERN CCCC(=O)N[C@@H]1CCC(=O)O1 39139373 343204542 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Cc1cc(-n2ccc(N)n2)nc(C)n1 40516834 343219466 /nfs/dbraw/zinc/21/94/66/343219466.db2.gz PTQJEMWUEPAIGR-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1nn(-c2cnccn2)c(C)c1N 40516662 343219531 /nfs/dbraw/zinc/21/95/31/343219531.db2.gz LLJYNMFEQKZXKJ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cccc(-n2cnc(N)n2)n1 40516968 343219585 /nfs/dbraw/zinc/21/95/85/343219585.db2.gz KBKWNEYAOGZARV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccc(-n2cnc(N)n2)nc1 40516974 343219626 /nfs/dbraw/zinc/21/96/26/343219626.db2.gz IXHRZGTVKKNLKV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cc(C)nc(-n2ccc(N)n2)n1 40516794 343219893 /nfs/dbraw/zinc/21/98/93/343219893.db2.gz RFYUGIMRTAYCEH-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cc(-c2n[nH]c(=S)[nH]2)nn1C 40539212 343220095 /nfs/dbraw/zinc/22/00/95/343220095.db2.gz CICLHKMZGNUUGJ-UHFFFAOYSA-N 0 0 195.251 0.802 10 0 ACAERN Cc1nc(CNC(N)=S)cs1 40544426 343220120 /nfs/dbraw/zinc/22/01/20/343220120.db2.gz OXNRLCZNWGGOGO-UHFFFAOYSA-N 0 0 187.293 0.785 10 0 ACAERN CNC(=S)NCc1ncc(C)o1 40543234 343220152 /nfs/dbraw/zinc/22/01/52/343220152.db2.gz IHUZJNWOKXPQHS-UHFFFAOYSA-N 0 0 185.252 0.577 10 0 ACAERN S=c1[nH]cnc2oncc12 40541962 343220159 /nfs/dbraw/zinc/22/01/59/343220159.db2.gz XDEHMWKQMBZYTN-UHFFFAOYSA-N 0 0 153.166 0.907 10 0 ACAERN Cc1cc(-c2n[nH]c(=S)[nH]2)n(C)n1 40539210 343220217 /nfs/dbraw/zinc/22/02/17/343220217.db2.gz JPLGDLJVOZXKAS-UHFFFAOYSA-N 0 0 195.251 0.802 10 0 ACAERN CC[C@H](CO)N1C(=O)C[C@@H](C)C1=O 40605927 343220658 /nfs/dbraw/zinc/22/06/58/343220658.db2.gz DMMANXIWDXLCQT-RNFRBKRXSA-N 0 0 185.223 0.152 10 0 ACAERN C[N@H+](C1CC1)C(C)(C)C(=O)[O-] 41856458 343236098 /nfs/dbraw/zinc/23/60/98/343236098.db2.gz OFNSYGBOABHYRD-UHFFFAOYSA-N 0 0 157.213 0.944 10 0 ACAERN CC1(C)COCCN1C(=O)NC1CC1 40656273 343220735 /nfs/dbraw/zinc/22/07/35/343220735.db2.gz HRIAVGXMPQENTF-UHFFFAOYSA-N 0 0 198.266 0.969 10 0 ACAERN c1ccc(C2NCCN2)cc1 40632119 343220840 /nfs/dbraw/zinc/22/08/40/343220840.db2.gz RMFMLHXWWNUFMA-UHFFFAOYSA-N 0 0 148.209 0.878 10 0 ACAERN C[C@H](CO)N1C(=O)CCCCC1=O 40620222 343220854 /nfs/dbraw/zinc/22/08/54/343220854.db2.gz KPNHBQDBNSIMRR-SSDOTTSWSA-N 0 0 185.223 0.296 10 0 ACAERN C[C@H](Nc1cccc(F)n1)C(N)=O 40712133 343221042 /nfs/dbraw/zinc/22/10/42/343221042.db2.gz FDMPJGAYIQQFQA-YFKPBYRVSA-N 0 0 183.186 0.506 10 0 ACAERN CNC(=O)CNc1cccc(F)n1 40712042 343221246 /nfs/dbraw/zinc/22/12/46/343221246.db2.gz QODVEBBJWWEENJ-UHFFFAOYSA-N 0 0 183.186 0.379 10 0 ACAERN C[N@@H+]1CCC[C@@H](n2nn[n-]c2=S)C1 40715983 343221266 /nfs/dbraw/zinc/22/12/66/343221266.db2.gz XOHFUZDNKYWNIM-ZCFIWIBFSA-N 0 0 199.283 0.229 10 0 ACAERN CC(C)Oc1ncnc(N)c1N 40724027 343221582 /nfs/dbraw/zinc/22/15/82/343221582.db2.gz GJWHXDHNDJPMTJ-UHFFFAOYSA-N 0 0 168.200 0.428 10 0 ACAERN C[C@H]1CCN(C(N)=S)C1 40724292 343221911 /nfs/dbraw/zinc/22/19/11/343221911.db2.gz IRWKEDRNFGRCER-YFKPBYRVSA-N 0 0 144.243 0.572 10 0 ACAERN C[C@H]1CCN(C(N)=O)C1 40724296 343221939 /nfs/dbraw/zinc/22/19/39/343221939.db2.gz BMKUOMLSDAQRIP-YFKPBYRVSA-N 0 0 128.175 0.407 10 0 ACAERN CC(C)Oc1ncnc(N(C)C)c1N 40723578 343221948 /nfs/dbraw/zinc/22/19/48/343221948.db2.gz LQVCXIHDQSQBIU-UHFFFAOYSA-N 0 0 196.254 0.912 10 0 ACAERN Cc1cc(-n2cc(N)cn2)ncn1 40727708 343222269 /nfs/dbraw/zinc/22/22/69/343222269.db2.gz KYHJARJZDBAKPC-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cc(NC(C)(C)C(N)=O)ncn1 40727462 343222384 /nfs/dbraw/zinc/22/23/84/343222384.db2.gz WCCLWZWYKFEZPI-UHFFFAOYSA-N 0 0 194.238 0.461 10 0 ACAERN CNC(=O)c1cc(C)nc(SC)n1 40760911 343222718 /nfs/dbraw/zinc/22/27/18/343222718.db2.gz VOMSWWKWLHJDKM-UHFFFAOYSA-N 0 0 197.263 0.867 10 0 ACAERN Cc1cc(-n2ccc(N)n2)ncn1 40727714 343222766 /nfs/dbraw/zinc/22/27/66/343222766.db2.gz RTKDRZZEVIVYFD-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCn1nc(C)cc1C(=O)NC 40770535 343223042 /nfs/dbraw/zinc/22/30/42/343223042.db2.gz WAIPQMFZJKLTEB-UHFFFAOYSA-N 0 0 167.212 0.571 10 0 ACAERN CCc1cc(-n2ccc(N)n2)ncn1 40765382 343223077 /nfs/dbraw/zinc/22/30/77/343223077.db2.gz XLBZUJDCXHJDNI-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Cc1nn(-c2ccncn2)c(C)c1N 40863639 343223671 /nfs/dbraw/zinc/22/36/71/343223671.db2.gz ASMRLMMVOPKEHI-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN c1cc(NC[C@@H]2CCOC2)ncn1 40863320 343223675 /nfs/dbraw/zinc/22/36/75/343223675.db2.gz HZGWHQIDGXEXGB-QMMMGPOBSA-N 0 0 179.223 0.925 10 0 ACAERN CC[C@@H](CO)Nc1ccncn1 40863073 343223686 /nfs/dbraw/zinc/22/36/86/343223686.db2.gz SDWVCCMEJDQHRJ-ZETCQYMHSA-N 0 0 167.212 0.659 10 0 ACAERN O[C@H]1CCCN(c2ccncn2)C1 40863604 343223695 /nfs/dbraw/zinc/22/36/95/343223695.db2.gz JSRHACLMFWJAKL-QMMMGPOBSA-N 0 0 179.223 0.438 10 0 ACAERN OC[C@H]1CCCN(c2ccncn2)C1 40863618 343223699 /nfs/dbraw/zinc/22/36/99/343223699.db2.gz RPYITEBCKIDZAI-VIFPVBQESA-N 0 0 193.250 0.685 10 0 ACAERN CC(C)[C@@H](C)NC(=O)C(C)(C)[NH3+] 40920479 343224099 /nfs/dbraw/zinc/22/40/99/343224099.db2.gz SPLYUVSOZYIHFB-SSDOTTSWSA-N 0 0 172.272 0.884 10 0 ACAERN CCc1noc(C(C)(C)N)n1 40911390 343224247 /nfs/dbraw/zinc/22/42/47/343224247.db2.gz MLMFMQKKBGHQOD-UHFFFAOYSA-N 0 0 155.201 0.826 10 0 ACAERN CC(C)Cn1nc(N)cc1N 40907108 343224281 /nfs/dbraw/zinc/22/42/81/343224281.db2.gz ZLRHZJBJWQTXAA-UHFFFAOYSA-N 0 0 154.217 0.704 10 0 ACAERN Cc1n[nH]cc1CNC(=O)C(C)(C)[NH3+] 40924279 343224301 /nfs/dbraw/zinc/22/43/01/343224301.db2.gz XNPCSRFQQDZGAA-UHFFFAOYSA-N 0 0 196.254 0.072 10 0 ACAERN CC(C)[C@H](C)NC(=O)C(C)(C)[NH3+] 40920482 343224334 /nfs/dbraw/zinc/22/43/34/343224334.db2.gz SPLYUVSOZYIHFB-ZETCQYMHSA-N 0 0 172.272 0.884 10 0 ACAERN C[C@H](NC(=O)C(C)(C)[NH3+])C1CC1 40920712 343224411 /nfs/dbraw/zinc/22/44/11/343224411.db2.gz WNWUGCKOBAOXBS-LURJTMIESA-N 0 0 170.256 0.638 10 0 ACAERN CCc1c(N)c(=O)n(C(C)C)n1C 40926685 343224672 /nfs/dbraw/zinc/22/46/72/343224672.db2.gz AMKVWIMVTUBCBT-UHFFFAOYSA-N 0 0 183.255 0.912 10 0 ACAERN CCn1c(C(C)C)c(N)c(=O)n1C 40933123 343224817 /nfs/dbraw/zinc/22/48/17/343224817.db2.gz ZJDDHQIWQLHUBD-UHFFFAOYSA-N 0 0 183.255 0.912 10 0 ACAERN CCc1c(N)c(=O)n(C)n1CC 40933121 343224881 /nfs/dbraw/zinc/22/48/81/343224881.db2.gz IGVZJEMYXPRNMZ-UHFFFAOYSA-N 0 0 169.228 0.351 10 0 ACAERN C[C@H](N)C(=O)OC1CCOCC1 40991784 343225207 /nfs/dbraw/zinc/22/52/07/343225207.db2.gz IOPDNAZJZMCTLC-LURJTMIESA-N 0 0 173.212 0.056 10 0 ACAERN C[C@H]1CC(=O)N(Cc2cc[nH]n2)C1=O 41017248 343225306 /nfs/dbraw/zinc/22/53/06/343225306.db2.gz IWOQXLVYMQNEKA-LURJTMIESA-N 0 0 193.206 0.305 10 0 ACAERN CCn1ncc2c(=O)[nH]c(C)nc21 41041698 343225685 /nfs/dbraw/zinc/22/56/85/343225685.db2.gz BLWRLRJOPXSYCG-UHFFFAOYSA-N 0 0 178.195 0.448 10 0 ACAERN Cc1cc(NC(N)=O)ncc1N 41040787 343225747 /nfs/dbraw/zinc/22/57/47/343225747.db2.gz FNOZSPBUNMLTLG-UHFFFAOYSA-N 0 0 166.184 0.463 10 0 ACAERN CCCCn1[nH]c(=O)cc1N 41043663 343226065 /nfs/dbraw/zinc/22/60/65/343226065.db2.gz LMNNMMAIRHMJPK-UHFFFAOYSA-N 0 0 155.201 0.559 10 0 ACAERN CCn1nc(N)cc1N 41043654 343226286 /nfs/dbraw/zinc/22/62/86/343226286.db2.gz ONUHZGKFZNTSRW-UHFFFAOYSA-N 0 0 126.163 0.067 10 0 ACAERN CCn1c(=O)c(N)c(C(C)C)n1C 41043627 343226387 /nfs/dbraw/zinc/22/63/87/343226387.db2.gz KSVLLWMZTULRJY-UHFFFAOYSA-N 0 0 183.255 0.912 10 0 ACAERN CCc1c(N)c(=O)n(CC)n1CC 41043683 343226409 /nfs/dbraw/zinc/22/64/09/343226409.db2.gz ROIVREQGABUBIC-UHFFFAOYSA-N 0 0 183.255 0.834 10 0 ACAERN Cc1ccc(-n2ccc(N)n2)nn1 41045248 343226624 /nfs/dbraw/zinc/22/66/24/343226624.db2.gz WNXJEWIBGQHGDS-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccc(-n2cc(N)cn2)nn1 41045246 343226642 /nfs/dbraw/zinc/22/66/42/343226642.db2.gz WHSDSZWWVNYBBZ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccc(N[C@H](C)C(N)=O)nn1 41045114 343226678 /nfs/dbraw/zinc/22/66/78/343226678.db2.gz GKZICYHEXLEQEM-ZCFIWIBFSA-N 0 0 180.211 0.071 10 0 ACAERN Cc1ccc(O[C@H](C)C(N)=O)c(N)c1 41045843 343226705 /nfs/dbraw/zinc/22/67/05/343226705.db2.gz FNUABFXYCSHHPP-SSDOTTSWSA-N 0 0 194.234 0.830 10 0 ACAERN Cc1ccc(N[C@@H](C)C(N)=O)nn1 41045113 343226719 /nfs/dbraw/zinc/22/67/19/343226719.db2.gz GKZICYHEXLEQEM-LURJTMIESA-N 0 0 180.211 0.071 10 0 ACAERN Cc1ccc(O[C@@H](C)C(N)=O)c(N)c1 41045842 343226752 /nfs/dbraw/zinc/22/67/52/343226752.db2.gz FNUABFXYCSHHPP-ZETCQYMHSA-N 0 0 194.234 0.830 10 0 ACAERN C[C@H](Nc1ccc(F)cn1)C(N)=O 41045393 343226817 /nfs/dbraw/zinc/22/68/17/343226817.db2.gz AWXYZDHDPZVDDN-YFKPBYRVSA-N 0 0 183.186 0.506 10 0 ACAERN CNC1(C(=O)OC)CCSCC1 41048816 343227120 /nfs/dbraw/zinc/22/71/20/343227120.db2.gz SCUWOKODUWYCJD-UHFFFAOYSA-N 0 0 189.280 0.645 10 0 ACAERN CC[C@@H](SCC[NH3+])C(=O)[O-] 41049154 343227212 /nfs/dbraw/zinc/22/72/12/343227212.db2.gz LZFUALWEVMJNTE-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN C[C@H](CC(=O)[O-])SCC[NH3+] 41049148 343227237 /nfs/dbraw/zinc/22/72/37/343227237.db2.gz GYCUGHGNCMGICI-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN CC[C@H](SCC[NH3+])C(=O)[O-] 41049153 343227310 /nfs/dbraw/zinc/22/73/10/343227310.db2.gz LZFUALWEVMJNTE-YFKPBYRVSA-N 0 0 163.242 0.542 10 0 ACAERN Cc1cccc(-c2nc(N)n[nH]2)c1N 41050675 343227442 /nfs/dbraw/zinc/22/74/42/343227442.db2.gz UPMVXPZRQCALRD-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN CC[C@@H](C)[C@H](C)NC(=S)NN 42557440 343247239 /nfs/dbraw/zinc/24/72/39/343247239.db2.gz ZQHUZSRPPKPMKF-RITPCOANSA-N 0 0 175.301 0.759 10 0 ACAERN CC(C)c1nnc(-c2c[nH]nc2N)[nH]1 41058565 343229354 /nfs/dbraw/zinc/22/93/54/343229354.db2.gz MACFKUJRTKMVML-UHFFFAOYSA-N 0 0 192.226 0.900 10 0 ACAERN C[NH+](C)C1(C(=O)[O-])CCSCC1 41058884 343229722 /nfs/dbraw/zinc/22/97/22/343229722.db2.gz ZPHMDTKYUNROJY-UHFFFAOYSA-N 0 0 189.280 0.898 10 0 ACAERN Cc1nc(C)n(C[C@@H](C)C(N)=S)n1 41062802 343230075 /nfs/dbraw/zinc/23/00/75/343230075.db2.gz ZMZPIOQHCPKHSJ-RXMQYKEDSA-N 0 0 198.295 0.817 10 0 ACAERN Cc1nc(C)n(-c2ncc(N)cn2)n1 41062639 343230090 /nfs/dbraw/zinc/23/00/90/343230090.db2.gz XPJRUPQSNMAYRQ-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Cc1nc(C)n(CC(N)=S)n1 41062801 343230203 /nfs/dbraw/zinc/23/02/03/343230203.db2.gz KEXQPXXWJDWHQS-UHFFFAOYSA-N 0 0 170.241 0.181 10 0 ACAERN Cc1nc(C)n(-c2ccc(N)cn2)n1 41062621 343230213 /nfs/dbraw/zinc/23/02/13/343230213.db2.gz XMZSLJPQXWHWOQ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1nc(C)n(C[C@H](C)C(N)=S)n1 41062803 343230220 /nfs/dbraw/zinc/23/02/20/343230220.db2.gz ZMZPIOQHCPKHSJ-YFKPBYRVSA-N 0 0 198.295 0.817 10 0 ACAERN CC(=O)CCn1nc(C)nc1C 41062865 343230228 /nfs/dbraw/zinc/23/02/28/343230228.db2.gz DGXVEBLSBXDEFQ-UHFFFAOYSA-N 0 0 167.212 0.874 10 0 ACAERN CCn1c(C)c(N)c(=O)n1C 41067305 343230517 /nfs/dbraw/zinc/23/05/17/343230517.db2.gz PMQNEBHRYPMRFI-UHFFFAOYSA-N 0 0 155.201 0.097 10 0 ACAERN C[C@H]1N[C@](C)(C2CC2)NC1=O 42807414 343249949 /nfs/dbraw/zinc/24/99/49/343249949.db2.gz DMTMZYPSGXVVSQ-XRGYYRRGSA-N 0 0 154.213 0.221 10 0 ACAERN C[C@@H]1N[C@@](C)(C2CC2)NC1=O 42807430 343249975 /nfs/dbraw/zinc/24/99/75/343249975.db2.gz DMTMZYPSGXVVSQ-YLWLKBPMSA-N 0 0 154.213 0.221 10 0 ACAERN C[C@](O)(CNN)c1ccccc1 41168076 343231073 /nfs/dbraw/zinc/23/10/73/343231073.db2.gz HZZRAEKBKMRDRK-VIFPVBQESA-N 0 0 166.224 0.357 10 0 ACAERN CCS[C@H](C)C(=O)NC 41363958 343233569 /nfs/dbraw/zinc/23/35/69/343233569.db2.gz DZSQAWWLNBDJMH-RXMQYKEDSA-N 0 0 147.243 0.874 10 0 ACAERN COCCNC(=O)CSC 41363835 343233604 /nfs/dbraw/zinc/23/36/04/343233604.db2.gz WAYTZZZQIGDZOJ-UHFFFAOYSA-N 0 0 163.242 0.112 10 0 ACAERN CC(=O)CSCC(=O)N(C)C 41364812 343234097 /nfs/dbraw/zinc/23/40/97/343234097.db2.gz HPJNQFQFYYCKLC-UHFFFAOYSA-N 0 0 175.253 0.397 10 0 ACAERN CNC(=O)CSCC(C)=O 41364570 343234099 /nfs/dbraw/zinc/23/40/99/343234099.db2.gz DGCZDBLKCWEDQP-UHFFFAOYSA-N 0 0 161.226 0.055 10 0 ACAERN C=CCS[C@H](C)C(N)=O 41364332 343234164 /nfs/dbraw/zinc/23/41/64/343234164.db2.gz FIRNIRZHLQBDAN-RXMQYKEDSA-N 0 0 145.227 0.779 10 0 ACAERN CNC(=O)[C@H](C)n1nc(C)cc1C 41367330 343234361 /nfs/dbraw/zinc/23/43/61/343234361.db2.gz KPBUPUSCLJXCMP-QMMMGPOBSA-N 0 0 181.239 0.807 10 0 ACAERN CNC(=O)[C@H](C)n1cccn1 41367180 343234368 /nfs/dbraw/zinc/23/43/68/343234368.db2.gz ASAUUQPJXJKYKL-LURJTMIESA-N 0 0 153.185 0.190 10 0 ACAERN CCc1nccn1[C@@H](C)C(N)=O 41392208 343234412 /nfs/dbraw/zinc/23/44/12/343234412.db2.gz FBVSNTXIJZULST-LURJTMIESA-N 0 0 167.212 0.492 10 0 ACAERN CNC(=O)[C@@H](C)n1ccnc1 41391561 343234433 /nfs/dbraw/zinc/23/44/33/343234433.db2.gz GQCKMOAULHIXKI-ZCFIWIBFSA-N 0 0 153.185 0.190 10 0 ACAERN CNC(=O)[C@H](C)n1ccnc1 41391559 343234449 /nfs/dbraw/zinc/23/44/49/343234449.db2.gz GQCKMOAULHIXKI-LURJTMIESA-N 0 0 153.185 0.190 10 0 ACAERN CNC(=O)[C@H](C)n1cc(Cl)cn1 41368024 343234522 /nfs/dbraw/zinc/23/45/22/343234522.db2.gz PUIMPLTXNMPPQD-YFKPBYRVSA-N 0 0 187.630 0.844 10 0 ACAERN CNC(=O)[C@@H](C)n1nc(C)cc1C 41367333 343234557 /nfs/dbraw/zinc/23/45/57/343234557.db2.gz KPBUPUSCLJXCMP-MRVPVSSYSA-N 0 0 181.239 0.807 10 0 ACAERN CNC(=O)[C@@H](C)n1cc(Cl)cn1 41368027 343234611 /nfs/dbraw/zinc/23/46/11/343234611.db2.gz PUIMPLTXNMPPQD-RXMQYKEDSA-N 0 0 187.630 0.844 10 0 ACAERN Cc1[nH]nc2c(NCCO)ncnc12 41531736 343235159 /nfs/dbraw/zinc/23/51/59/343235159.db2.gz BKCRGHNFIWCYOC-UHFFFAOYSA-N 0 0 193.210 0.066 10 0 ACAERN Cc1nc(C)n(-c2ncccc2N)n1 41633027 343235184 /nfs/dbraw/zinc/23/51/84/343235184.db2.gz OZEBSGUBKZPQDO-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cc(C)n2cc(CO)nc2n1 41639683 343235385 /nfs/dbraw/zinc/23/53/85/343235385.db2.gz LXLMSUTYSQGXCE-UHFFFAOYSA-N 0 0 177.207 0.838 10 0 ACAERN C[C@H](CC(=O)[O-])[NH+]1CCC(=O)CC1 41671665 343235406 /nfs/dbraw/zinc/23/54/06/343235406.db2.gz GBCMLJNYBNDJMA-SSDOTTSWSA-N 0 0 185.223 0.515 10 0 ACAERN CC[C@H](C(=O)[O-])[NH+]1CCC(=O)CC1 41671692 343235445 /nfs/dbraw/zinc/23/54/45/343235445.db2.gz RWYKXMUIAUAINH-MRVPVSSYSA-N 0 0 185.223 0.515 10 0 ACAERN CCn1c(C)nnc1-c1c[nH]nc1N 42030123 343236316 /nfs/dbraw/zinc/23/63/16/343236316.db2.gz ZNVJWFXLRJIXEM-UHFFFAOYSA-N 0 0 192.226 0.579 10 0 ACAERN Cc1ccc(N)cc1-c1nnnn1C 42014898 343236361 /nfs/dbraw/zinc/23/63/61/343236361.db2.gz XHUIDANTURTMDV-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@H]1CCC[C@]([NH3+])(c2n[nH]c(=O)[n-]2)C1 42040152 343236824 /nfs/dbraw/zinc/23/68/24/343236824.db2.gz CPUBUZIUSVZEKK-IMTBSYHQSA-N 0 0 196.254 0.462 10 0 ACAERN C[C@H]1CCC[C@@]([NH3+])(c2n[nH]c(=O)[n-]2)C1 42040158 343236966 /nfs/dbraw/zinc/23/69/66/343236966.db2.gz CPUBUZIUSVZEKK-RCOVLWMOSA-N 0 0 196.254 0.462 10 0 ACAERN CC(C)[NH2+]Cc1n[nH]c(=O)[n-]1 42040213 343237093 /nfs/dbraw/zinc/23/70/93/343237093.db2.gz KVZNPXNCYDOKIE-UHFFFAOYSA-N 0 0 156.189 0.008 10 0 ACAERN CN(C(N)=O)c1ccncc1N 42141012 343237270 /nfs/dbraw/zinc/23/72/70/343237270.db2.gz NEAKXMNEVBRSSN-UHFFFAOYSA-N 0 0 166.184 0.179 10 0 ACAERN O=C1C[C@@H]2CCCN2C(=O)N1 42164284 343237299 /nfs/dbraw/zinc/23/72/99/343237299.db2.gz HRACNSLUIDFBLC-YFKPBYRVSA-N 0 0 154.169 0.091 10 0 ACAERN CCN1C(=O)C[C@H]2CCCN2C1=O 42164320 343237445 /nfs/dbraw/zinc/23/74/45/343237445.db2.gz AARLIMPHZULEQQ-SSDOTTSWSA-N 0 0 182.223 0.823 10 0 ACAERN CCN1C(=O)C[C@@H]2CCCN2C1=O 42164319 343237529 /nfs/dbraw/zinc/23/75/29/343237529.db2.gz AARLIMPHZULEQQ-ZETCQYMHSA-N 0 0 182.223 0.823 10 0 ACAERN O=C1C[C@H]2CCCN2C(=O)N1 42164283 343237642 /nfs/dbraw/zinc/23/76/42/343237642.db2.gz HRACNSLUIDFBLC-RXMQYKEDSA-N 0 0 154.169 0.091 10 0 ACAERN C[S@](=O)c1nc2cc(N)ccc2[nH]1 42195915 343237989 /nfs/dbraw/zinc/23/79/89/343237989.db2.gz JCIAXZMPUAHPSY-CYBMUJFWSA-N 0 0 195.247 0.883 10 0 ACAERN C[S@](=O)c1ncccc1N 42197783 343238055 /nfs/dbraw/zinc/23/80/55/343238055.db2.gz KGPMDDSZWHMLFY-SNVBAGLBSA-N 0 0 156.210 0.401 10 0 ACAERN Cc1cccc(CN(C)CC(N)=O)c1 42250357 343238750 /nfs/dbraw/zinc/23/87/50/343238750.db2.gz FMDBSITVGKAREG-UHFFFAOYSA-N 0 0 192.262 0.912 10 0 ACAERN CCCN(CCO)C(=O)CSC 42239845 343239025 /nfs/dbraw/zinc/23/90/25/343239025.db2.gz PZAKRZZHJKBWHR-UHFFFAOYSA-N 0 0 191.296 0.580 10 0 ACAERN CC[S@](=O)c1ncccc1N 42295415 343239307 /nfs/dbraw/zinc/23/93/07/343239307.db2.gz HDTPWFHYLHEKHL-LLVKDONJSA-N 0 0 170.237 0.791 10 0 ACAERN CC[S@@](=O)c1ncccc1N 42295410 343239541 /nfs/dbraw/zinc/23/95/41/343239541.db2.gz HDTPWFHYLHEKHL-NSHDSACASA-N 0 0 170.237 0.791 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1CCCC[C@@H]1CO 42305220 343240040 /nfs/dbraw/zinc/24/00/40/343240040.db2.gz PSNCZONMSRPNFR-HTQZYQBOSA-N 0 0 187.239 0.306 10 0 ACAERN CCc1nc2c(c(=O)[nH]1)CCC2 42401079 343241361 /nfs/dbraw/zinc/24/13/61/343241361.db2.gz VFPFFMQGHNDCNJ-UHFFFAOYSA-N 0 0 164.208 0.821 10 0 ACAERN CCN(CCOC)C(N)=O 42394483 343241501 /nfs/dbraw/zinc/24/15/01/343241501.db2.gz GPLLBCUFTYUPEU-UHFFFAOYSA-N 0 0 146.190 0.033 10 0 ACAERN CC(C)S(=O)(=O)Nc1cc[nH]n1 42414629 343241826 /nfs/dbraw/zinc/24/18/26/343241826.db2.gz ZEWFBQDOKHWMAC-UHFFFAOYSA-N 0 0 189.240 0.560 10 0 ACAERN CCCNC(=O)Nc1cc[nH]n1 42414595 343241884 /nfs/dbraw/zinc/24/18/84/343241884.db2.gz BKXUMUJTKWNQGR-UHFFFAOYSA-N 0 0 168.200 0.941 10 0 ACAERN CC(C)NC(=O)Nc1cc[nH]n1 42414572 343241926 /nfs/dbraw/zinc/24/19/26/343241926.db2.gz XLGVEMQIQJFXKC-UHFFFAOYSA-N 0 0 168.200 0.940 10 0 ACAERN CCc1nccn1C[C@H]1CO1 42419780 343241987 /nfs/dbraw/zinc/24/19/87/343241987.db2.gz IUTZLEFJQHCXNX-ZETCQYMHSA-N 0 0 152.197 0.844 10 0 ACAERN CCc1nccn1C[C@@H]1CO1 42419779 343242013 /nfs/dbraw/zinc/24/20/13/343242013.db2.gz IUTZLEFJQHCXNX-SSDOTTSWSA-N 0 0 152.197 0.844 10 0 ACAERN CCc1nccn1-c1ncc(N)cn1 42419555 343242017 /nfs/dbraw/zinc/24/20/17/343242017.db2.gz TUVFAACFZSENJD-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CCc1nccn1CC(N)=S 42419851 343242052 /nfs/dbraw/zinc/24/20/52/343242052.db2.gz IILUNDDAFKEKGS-UHFFFAOYSA-N 0 0 169.253 0.732 10 0 ACAERN NC(=S)N1CCCSCC1 42444576 343242977 /nfs/dbraw/zinc/24/29/77/343242977.db2.gz KTZGFPKENAJCPK-UHFFFAOYSA-N 0 0 176.310 0.669 10 0 ACAERN CN(Cc1ccoc1)C(N)=S 42448639 343243422 /nfs/dbraw/zinc/24/34/22/343243422.db2.gz YXWCKZBPLGCZAS-UHFFFAOYSA-N 0 0 170.237 0.955 10 0 ACAERN CN(C[C@H]1CCCO1)C(N)=S 42465602 343243583 /nfs/dbraw/zinc/24/35/83/343243583.db2.gz GKFYVORBKFYGOE-ZCFIWIBFSA-N 0 0 174.269 0.341 10 0 ACAERN CN(C[C@@H]1CCCO1)C(N)=O 42465608 343243662 /nfs/dbraw/zinc/24/36/62/343243662.db2.gz LJWUVOCLOJIDMO-LURJTMIESA-N 0 0 158.201 0.176 10 0 ACAERN CN(C[C@@H]1CCCCO1)C(N)=S 42465604 343243739 /nfs/dbraw/zinc/24/37/39/343243739.db2.gz XOQUVPFFIKYCHW-ZETCQYMHSA-N 0 0 188.296 0.731 10 0 ACAERN CN(C[C@H]1CCCCO1)C(N)=S 42465606 343243743 /nfs/dbraw/zinc/24/37/43/343243743.db2.gz XOQUVPFFIKYCHW-SSDOTTSWSA-N 0 0 188.296 0.731 10 0 ACAERN CN(C[C@@H]1CCCO1)C(N)=S 42465600 343243914 /nfs/dbraw/zinc/24/39/14/343243914.db2.gz GKFYVORBKFYGOE-LURJTMIESA-N 0 0 174.269 0.341 10 0 ACAERN CCOC(=O)CN(CC)CCOC 42493654 343244342 /nfs/dbraw/zinc/24/43/42/343244342.db2.gz GBBLGQWGHLDRCI-UHFFFAOYSA-N 0 0 189.255 0.518 10 0 ACAERN CN(Cc1cnn(C)c1)C(N)=S 42489142 343244572 /nfs/dbraw/zinc/24/45/72/343244572.db2.gz OFOOPJOUQIQORZ-UHFFFAOYSA-N 0 0 184.268 0.096 10 0 ACAERN C[C@H](Nc1ccncn1)C(=O)N(C)C 42571942 343247235 /nfs/dbraw/zinc/24/72/35/343247235.db2.gz USBQLJLICZWDJA-ZETCQYMHSA-N 0 0 194.238 0.365 10 0 ACAERN CNC(=O)[C@H](C)Nc1ccncn1 42571485 343247297 /nfs/dbraw/zinc/24/72/97/343247297.db2.gz WPWWVNCJZVIHGU-LURJTMIESA-N 0 0 180.211 0.023 10 0 ACAERN CC[C@H](C)[C@H](C)NC(=S)NN 42557443 343247315 /nfs/dbraw/zinc/24/73/15/343247315.db2.gz ZQHUZSRPPKPMKF-WDSKDSINSA-N 0 0 175.301 0.759 10 0 ACAERN CC[C@@H](C)[C@@H](C)NC(=S)NN 42557434 343247319 /nfs/dbraw/zinc/24/73/19/343247319.db2.gz ZQHUZSRPPKPMKF-PHDIDXHHSA-N 0 0 175.301 0.759 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ccncn1 42571489 343247336 /nfs/dbraw/zinc/24/73/36/343247336.db2.gz WPWWVNCJZVIHGU-ZCFIWIBFSA-N 0 0 180.211 0.023 10 0 ACAERN CNC(=O)[C@@H](C)Nc1cccc(C)n1 42571608 343247361 /nfs/dbraw/zinc/24/73/61/343247361.db2.gz JYJZIGCZITVBTC-MRVPVSSYSA-N 0 0 193.250 0.936 10 0 ACAERN CNC(=O)[C@H](C)Nc1ccccc1N 42561422 343247380 /nfs/dbraw/zinc/24/73/80/343247380.db2.gz BORFFJCGYDLBQI-ZETCQYMHSA-N 0 0 193.250 0.815 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ccc(N)nc1 42561100 343247391 /nfs/dbraw/zinc/24/73/91/343247391.db2.gz OKIKTLBZULWAMP-ZCFIWIBFSA-N 0 0 194.238 0.210 10 0 ACAERN CNC(=O)[C@H](C)Nc1ccc(N)nc1 42561097 343247394 /nfs/dbraw/zinc/24/73/94/343247394.db2.gz OKIKTLBZULWAMP-LURJTMIESA-N 0 0 194.238 0.210 10 0 ACAERN CC[C@H](C)[C@@H](C)NC(=S)NN 42557437 343247453 /nfs/dbraw/zinc/24/74/53/343247453.db2.gz ZQHUZSRPPKPMKF-NTSWFWBYSA-N 0 0 175.301 0.759 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ccccc1N 42561424 343247473 /nfs/dbraw/zinc/24/74/73/343247473.db2.gz BORFFJCGYDLBQI-SSDOTTSWSA-N 0 0 193.250 0.815 10 0 ACAERN CNC(=O)[C@@H](C)Nc1cccc(F)n1 42576168 343247480 /nfs/dbraw/zinc/24/74/80/343247480.db2.gz MVSXTNNPBNUDHW-ZCFIWIBFSA-N 0 0 197.213 0.767 10 0 ACAERN CNC(=O)[C@H](C)Nc1cccc(N)c1 42561121 343247524 /nfs/dbraw/zinc/24/75/24/343247524.db2.gz UMFZBEHIUIFUKB-ZETCQYMHSA-N 0 0 193.250 0.815 10 0 ACAERN CNC(=O)[C@@H](C)Nc1cccc(N)c1 42561124 343247551 /nfs/dbraw/zinc/24/75/51/343247551.db2.gz UMFZBEHIUIFUKB-SSDOTTSWSA-N 0 0 193.250 0.815 10 0 ACAERN Cc1c(CO)[nH]c(C=O)c1CO 42689714 343248278 /nfs/dbraw/zinc/24/82/78/343248278.db2.gz CPFSNYCURXIBEW-UHFFFAOYSA-N 0 0 169.180 0.120 10 0 ACAERN Cc1c(CO)c[nH]c1CO 42689712 343248280 /nfs/dbraw/zinc/24/82/80/343248280.db2.gz PZVUKMJQPWMQLS-UHFFFAOYSA-N 0 0 141.170 0.308 10 0 ACAERN CC[C@@H](NC(=S)NN)C(C)C 42591449 343248380 /nfs/dbraw/zinc/24/83/80/343248380.db2.gz YZVHHPXWIQEBQE-ZCFIWIBFSA-N 0 0 175.301 0.759 10 0 ACAERN Cc1ccc(O)c2c1CCNC2=O 42689738 343248399 /nfs/dbraw/zinc/24/83/99/343248399.db2.gz RKZHBDAKVJFUGP-UHFFFAOYSA-N 0 0 177.203 0.987 10 0 ACAERN Cc1[nH]c(C=O)c(C)c1CO 42689717 343248420 /nfs/dbraw/zinc/24/84/20/343248420.db2.gz NQMZFSAOOYBHGJ-UHFFFAOYSA-N 0 0 153.181 0.936 10 0 ACAERN C[C@@H]1NC2(CCCC2)NC1=O 42768886 343249076 /nfs/dbraw/zinc/24/90/76/343249076.db2.gz GANMSFMKMUWQEG-LURJTMIESA-N 0 0 154.213 0.365 10 0 ACAERN O=C1CN[C@H](c2cccc(F)c2)N1 42785767 343249628 /nfs/dbraw/zinc/24/96/28/343249628.db2.gz OSPNWRSSDLZPGY-VIFPVBQESA-N 0 0 180.182 0.544 10 0 ACAERN C[C@@H]1N[C@H](c2ccncc2)NC1=O 42796090 343249661 /nfs/dbraw/zinc/24/96/61/343249661.db2.gz OAORTQYWUUWGKD-XPUUQOCRSA-N 0 0 177.207 0.188 10 0 ACAERN C[C@@H]1N[C@@H](c2cccnc2)NC1=O 42795682 343249666 /nfs/dbraw/zinc/24/96/66/343249666.db2.gz USHRKOWQZPJQMZ-POYBYMJQSA-N 0 0 177.207 0.188 10 0 ACAERN Cc1ccc([C@@H]2NCC(=O)N2)cc1 42798035 343249669 /nfs/dbraw/zinc/24/96/69/343249669.db2.gz KYIJWHYCHSBJRQ-SNVBAGLBSA-N 0 0 176.219 0.713 10 0 ACAERN COc1cccc([C@@H]2NCC(=O)N2)c1 42791836 343249693 /nfs/dbraw/zinc/24/96/93/343249693.db2.gz NJEXZYYODCJRPY-SNVBAGLBSA-N 0 0 192.218 0.413 10 0 ACAERN O=C1CN[C@@H](c2cccs2)N1 42798406 343249696 /nfs/dbraw/zinc/24/96/96/343249696.db2.gz YVYZALONDWXOAL-SSDOTTSWSA-N 0 0 168.221 0.466 10 0 ACAERN O=C1CN[C@@H](c2cccc(F)c2)N1 42785765 343249707 /nfs/dbraw/zinc/24/97/07/343249707.db2.gz OSPNWRSSDLZPGY-SECBINFHSA-N 0 0 180.182 0.544 10 0 ACAERN O=C1CN[C@@H](c2cccc(O)c2)N1 42786443 343249708 /nfs/dbraw/zinc/24/97/08/343249708.db2.gz UZGVVYQFAUQVGF-SECBINFHSA-N 0 0 178.191 0.110 10 0 ACAERN C[C@H]1N[C@H](c2cccs2)NC1=O 42798425 343249713 /nfs/dbraw/zinc/24/97/13/343249713.db2.gz IWXGEZSDWFCVOE-VDTYLAMSSA-N 0 0 182.248 0.855 10 0 ACAERN C[C@H]1N[C@@H](c2cccc(O)c2)NC1=O 42786447 343249716 /nfs/dbraw/zinc/24/97/16/343249716.db2.gz ACQCFAPDZTWKLZ-HZGVNTEJSA-N 0 0 192.218 0.499 10 0 ACAERN C[C@@H]1N[C@H](c2cccnc2)NC1=O 42795691 343249726 /nfs/dbraw/zinc/24/97/26/343249726.db2.gz USHRKOWQZPJQMZ-XPUUQOCRSA-N 0 0 177.207 0.188 10 0 ACAERN O=C1CN[C@@H](c2ccc(O)cc2)N1 42801292 343249728 /nfs/dbraw/zinc/24/97/28/343249728.db2.gz DXHZPPZEBWODJK-SECBINFHSA-N 0 0 178.191 0.110 10 0 ACAERN COc1ccccc1[C@@H]1NCC(=O)N1 42801966 343249731 /nfs/dbraw/zinc/24/97/31/343249731.db2.gz BPCXAIMUYVJPBG-SNVBAGLBSA-N 0 0 192.218 0.413 10 0 ACAERN C[C@H]1N[C@@H](c2ccncc2)NC1=O 42796078 343249734 /nfs/dbraw/zinc/24/97/34/343249734.db2.gz OAORTQYWUUWGKD-HTRCEHHLSA-N 0 0 177.207 0.188 10 0 ACAERN Cc1ccc([C@H]2NCC(=O)N2)s1 42792705 343249752 /nfs/dbraw/zinc/24/97/52/343249752.db2.gz UHADPTQZKBGGOJ-QMMMGPOBSA-N 0 0 182.248 0.775 10 0 ACAERN C[C@@H]1N[C@@H](c2cccs2)NC1=O 42798420 343249755 /nfs/dbraw/zinc/24/97/55/343249755.db2.gz IWXGEZSDWFCVOE-CAHLUQPWSA-N 0 0 182.248 0.855 10 0 ACAERN O=C1CN[C@@H](c2ccccc2F)N1 42785601 343249769 /nfs/dbraw/zinc/24/97/69/343249769.db2.gz AQXWKTLDXSTPII-SECBINFHSA-N 0 0 180.182 0.544 10 0 ACAERN C[C@@H]1N[C@H](c2cccs2)NC1=O 42798428 343249771 /nfs/dbraw/zinc/24/97/71/343249771.db2.gz IWXGEZSDWFCVOE-FSPLSTOPSA-N 0 0 182.248 0.855 10 0 ACAERN O=C1CN[C@H](c2ccccc2F)N1 42785603 343249774 /nfs/dbraw/zinc/24/97/74/343249774.db2.gz AQXWKTLDXSTPII-VIFPVBQESA-N 0 0 180.182 0.544 10 0 ACAERN C[C@@H]1N[C@H](c2cccc(O)c2)NC1=O 42786453 343249787 /nfs/dbraw/zinc/24/97/87/343249787.db2.gz ACQCFAPDZTWKLZ-RCOVLWMOSA-N 0 0 192.218 0.499 10 0 ACAERN C[C@@H]1N[C@@H](c2ccncc2)NC1=O 42796082 343249789 /nfs/dbraw/zinc/24/97/89/343249789.db2.gz OAORTQYWUUWGKD-POYBYMJQSA-N 0 0 177.207 0.188 10 0 ACAERN O=C1CN[C@@H](c2ccc(F)cc2)N1 42786116 343249790 /nfs/dbraw/zinc/24/97/90/343249790.db2.gz QLKMJFPHGPCFDX-SECBINFHSA-N 0 0 180.182 0.544 10 0 ACAERN C[C@H]1N[C@@H](c2cccs2)NC1=O 42798416 343249792 /nfs/dbraw/zinc/24/97/92/343249792.db2.gz IWXGEZSDWFCVOE-IYSWYEEDSA-N 0 0 182.248 0.855 10 0 ACAERN O=C1CN[C@H](c2ccc(O)cc2)N1 42801296 343249794 /nfs/dbraw/zinc/24/97/94/343249794.db2.gz DXHZPPZEBWODJK-VIFPVBQESA-N 0 0 178.191 0.110 10 0 ACAERN C[C@H]1N[C@@H](c2ccccc2)NC1=O 42799163 343249796 /nfs/dbraw/zinc/24/97/96/343249796.db2.gz IIXJKAMNJROEIB-VXNVDRBHSA-N 0 0 176.219 0.793 10 0 ACAERN Cc1ccc([C@H]2NCC(=O)N2)cc1 42798040 343249800 /nfs/dbraw/zinc/24/98/00/343249800.db2.gz KYIJWHYCHSBJRQ-JTQLQIEISA-N 0 0 176.219 0.713 10 0 ACAERN O=C1CN[C@H](c2ccc(F)cc2)N1 42786118 343249807 /nfs/dbraw/zinc/24/98/07/343249807.db2.gz QLKMJFPHGPCFDX-VIFPVBQESA-N 0 0 180.182 0.544 10 0 ACAERN COc1ccccc1[C@H]1NCC(=O)N1 42801970 343249809 /nfs/dbraw/zinc/24/98/09/343249809.db2.gz BPCXAIMUYVJPBG-JTQLQIEISA-N 0 0 192.218 0.413 10 0 ACAERN COc1cccc([C@H]2NCC(=O)N2)c1 42791841 343249813 /nfs/dbraw/zinc/24/98/13/343249813.db2.gz NJEXZYYODCJRPY-JTQLQIEISA-N 0 0 192.218 0.413 10 0 ACAERN C[C@H]1N[C@H](c2cccnc2)NC1=O 42795686 343249815 /nfs/dbraw/zinc/24/98/15/343249815.db2.gz USHRKOWQZPJQMZ-SVRRBLITSA-N 0 0 177.207 0.188 10 0 ACAERN C[C@@H]1N[C@@H](c2cccc(O)c2)NC1=O 42786449 343249820 /nfs/dbraw/zinc/24/98/20/343249820.db2.gz ACQCFAPDZTWKLZ-IMTBSYHQSA-N 0 0 192.218 0.499 10 0 ACAERN O=C1CN[C@H](c2cccs2)N1 42798411 343249835 /nfs/dbraw/zinc/24/98/35/343249835.db2.gz YVYZALONDWXOAL-ZETCQYMHSA-N 0 0 168.221 0.466 10 0 ACAERN C[C@H]1N[C@H](c2ccccc2)NC1=O 42799172 343249837 /nfs/dbraw/zinc/24/98/37/343249837.db2.gz IIXJKAMNJROEIB-APPZFPTMSA-N 0 0 176.219 0.793 10 0 ACAERN O=C1CN[C@@H](C2CCCCC2)N1 42802626 343249851 /nfs/dbraw/zinc/24/98/51/343249851.db2.gz VZTDLYZIZWZSIL-SECBINFHSA-N 0 0 168.240 0.612 10 0 ACAERN O=C1CN[C@H](c2cccc(O)c2)N1 42786445 343249854 /nfs/dbraw/zinc/24/98/54/343249854.db2.gz UZGVVYQFAUQVGF-VIFPVBQESA-N 0 0 178.191 0.110 10 0 ACAERN C[C@@H]1N[C@H](c2ccccc2)NC1=O 42799177 343249858 /nfs/dbraw/zinc/24/98/58/343249858.db2.gz IIXJKAMNJROEIB-CBAPKCEASA-N 0 0 176.219 0.793 10 0 ACAERN C[C@H]1N[C@@H](c2cccnc2)NC1=O 42795677 343249859 /nfs/dbraw/zinc/24/98/59/343249859.db2.gz USHRKOWQZPJQMZ-HTRCEHHLSA-N 0 0 177.207 0.188 10 0 ACAERN C[C@H]1N[C@H](c2ccncc2)NC1=O 42796086 343249862 /nfs/dbraw/zinc/24/98/62/343249862.db2.gz OAORTQYWUUWGKD-SVRRBLITSA-N 0 0 177.207 0.188 10 0 ACAERN C[C@@H]1N[C@@H](c2ccccc2)NC1=O 42799167 343249863 /nfs/dbraw/zinc/24/98/63/343249863.db2.gz IIXJKAMNJROEIB-IONNQARKSA-N 0 0 176.219 0.793 10 0 ACAERN Cc1ccc([C@@H]2NCC(=O)N2)s1 42792700 343249867 /nfs/dbraw/zinc/24/98/67/343249867.db2.gz UHADPTQZKBGGOJ-MRVPVSSYSA-N 0 0 182.248 0.775 10 0 ACAERN C[C@H]1N[C@H](c2cccc(O)c2)NC1=O 42786451 343249868 /nfs/dbraw/zinc/24/98/68/343249868.db2.gz ACQCFAPDZTWKLZ-MUWHJKNJSA-N 0 0 192.218 0.499 10 0 ACAERN C[C@@H]1N[C@](C)(C2CC2)NC1=O 42807418 343249940 /nfs/dbraw/zinc/24/99/40/343249940.db2.gz DMTMZYPSGXVVSQ-XNCJUZBTSA-N 0 0 154.213 0.221 10 0 ACAERN C[C@H]1NC2(CCSCC2)NC1=O 42809433 343249981 /nfs/dbraw/zinc/24/99/81/343249981.db2.gz JSPSLLQUBJZLRQ-ZCFIWIBFSA-N 0 0 186.280 0.318 10 0 ACAERN C[C@@]1(c2ccc(O)cc2)NCC(=O)N1 42817155 343250005 /nfs/dbraw/zinc/25/00/05/343250005.db2.gz WXIZPVHJRTZIAZ-SNVBAGLBSA-N 0 0 192.218 0.284 10 0 ACAERN O=C1CN[C@H](C2CCCCC2)N1 42802630 343250009 /nfs/dbraw/zinc/25/00/09/343250009.db2.gz VZTDLYZIZWZSIL-VIFPVBQESA-N 0 0 168.240 0.612 10 0 ACAERN Cc1[nH]c(-c2ccco2)nc1O 42823889 343250021 /nfs/dbraw/zinc/25/00/21/343250021.db2.gz ALHYRUBFKYGBRL-YFKPBYRVSA-N 0 0 164.164 0.545 10 0 ACAERN C[C@H](O)CCN1CCCCC1=O 44185669 343261994 /nfs/dbraw/zinc/26/19/94/343261994.db2.gz FPRNFEKPFSPLMZ-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN O=C1CN[C@H](c2ccccc2O)N1 42803039 343250037 /nfs/dbraw/zinc/25/00/37/343250037.db2.gz RSWFAQKQEAJFAT-VIFPVBQESA-N 0 0 178.191 0.110 10 0 ACAERN O=C1CN[C@@H](c2ccccc2O)N1 42803034 343250060 /nfs/dbraw/zinc/25/00/60/343250060.db2.gz RSWFAQKQEAJFAT-SECBINFHSA-N 0 0 178.191 0.110 10 0 ACAERN CCC1(CC)NC(=O)[C@@H](C)N1 42812368 343250075 /nfs/dbraw/zinc/25/00/75/343250075.db2.gz YXQGDAHDTOWDPW-ZCFIWIBFSA-N 0 0 156.229 0.611 10 0 ACAERN CCC1(CC)NCC(=O)N1 42812364 343250088 /nfs/dbraw/zinc/25/00/88/343250088.db2.gz JNRDSFBBCGSJKT-UHFFFAOYSA-N 0 0 142.202 0.222 10 0 ACAERN CCCC[C@@]1(C)NCC(=O)N1 42806573 343250185 /nfs/dbraw/zinc/25/01/85/343250185.db2.gz CGBQRLVJCVFDCE-QMMMGPOBSA-N 0 0 156.229 0.612 10 0 ACAERN C[C@@H]1NC2(CCSCC2)NC1=O 42809437 343250201 /nfs/dbraw/zinc/25/02/01/343250201.db2.gz JSPSLLQUBJZLRQ-LURJTMIESA-N 0 0 186.280 0.318 10 0 ACAERN CC1CCC2(CC1)NCC(=O)N2 42810138 343250215 /nfs/dbraw/zinc/25/02/15/343250215.db2.gz DYZXADJPDZZNRY-UHFFFAOYSA-N 0 0 168.240 0.612 10 0 ACAERN CCCC[C@]1(C)NCC(=O)N1 42806568 343250219 /nfs/dbraw/zinc/25/02/19/343250219.db2.gz CGBQRLVJCVFDCE-MRVPVSSYSA-N 0 0 156.229 0.612 10 0 ACAERN Cc1[nH]c(-c2ccco2)nc1O 42823886 343250221 /nfs/dbraw/zinc/25/02/21/343250221.db2.gz ALHYRUBFKYGBRL-RXMQYKEDSA-N 0 0 164.164 0.545 10 0 ACAERN CC1(C)OC[C@H](COCCCO)O1 43163787 343250533 /nfs/dbraw/zinc/25/05/33/343250533.db2.gz USTYYFCITQHBTI-QMMMGPOBSA-N 0 0 190.239 0.537 10 0 ACAERN CC1(C)OC[C@@H](COCCCO)O1 43163789 343250558 /nfs/dbraw/zinc/25/05/58/343250558.db2.gz USTYYFCITQHBTI-MRVPVSSYSA-N 0 0 190.239 0.537 10 0 ACAERN Cc1cc2c[nH]c(=O)nc2[nH]1 43163765 343250591 /nfs/dbraw/zinc/25/05/91/343250591.db2.gz QANYZFPLMHQWJO-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN CC(C)[C@@H](O)[C@H]1CCS(=O)(=O)C1 43303911 343250812 /nfs/dbraw/zinc/25/08/12/343250812.db2.gz SRNYMPIISBTIDO-JGVFFNPUSA-N 0 0 192.280 0.438 10 0 ACAERN CCC(=O)[C@H]1CCS(=O)(=O)C1 43299718 343250946 /nfs/dbraw/zinc/25/09/46/343250946.db2.gz WNKGNLJLJFIPDM-LURJTMIESA-N 0 0 176.237 0.400 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1CCS(=O)(=O)C1 43303907 343250948 /nfs/dbraw/zinc/25/09/48/343250948.db2.gz SRNYMPIISBTIDO-HTQZYQBOSA-N 0 0 192.280 0.438 10 0 ACAERN CC(C)[C@H](O)[C@H]1CCS(=O)(=O)C1 43303909 343250983 /nfs/dbraw/zinc/25/09/83/343250983.db2.gz SRNYMPIISBTIDO-YUMQZZPRSA-N 0 0 192.280 0.438 10 0 ACAERN Cc1c(F)cccc1NC[C@H](O)CO 43320943 343251229 /nfs/dbraw/zinc/25/12/29/343251229.db2.gz WVVRERMMVRFWEI-QMMMGPOBSA-N 0 0 199.225 0.899 10 0 ACAERN NC(=S)N1CCO[C@H]2CCC[C@@H]21 43426721 343252082 /nfs/dbraw/zinc/25/20/82/343252082.db2.gz ZRKYMRUFOCIXIW-BQBZGAKWSA-N 0 0 186.280 0.483 10 0 ACAERN NC(=S)N1CCO[C@@H]2CCC[C@H]21 43426718 343252148 /nfs/dbraw/zinc/25/21/48/343252148.db2.gz ZRKYMRUFOCIXIW-RNFRBKRXSA-N 0 0 186.280 0.483 10 0 ACAERN CC(=O)CN1CCO[C@H]2CCC[C@@H]21 43426326 343252161 /nfs/dbraw/zinc/25/21/61/343252161.db2.gz OBFLBQHAOZRKMH-UWVGGRQHSA-N 0 0 183.251 0.829 10 0 ACAERN NC(=S)N1CCO[C@H]2CCC[C@H]21 43426720 343252197 /nfs/dbraw/zinc/25/21/97/343252197.db2.gz ZRKYMRUFOCIXIW-RQJHMYQMSA-N 0 0 186.280 0.483 10 0 ACAERN NC(=S)N1CCO[C@@H]2CCC[C@@H]21 43426719 343252282 /nfs/dbraw/zinc/25/22/82/343252282.db2.gz ZRKYMRUFOCIXIW-NKWVEPMBSA-N 0 0 186.280 0.483 10 0 ACAERN Cn1cc([C@H](O)c2ccccn2)cn1 43462102 343252423 /nfs/dbraw/zinc/25/24/23/343252423.db2.gz VYNSMBWFMXIVLI-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cc(C(=O)c2ncccn2)cn1 43462076 343252470 /nfs/dbraw/zinc/25/24/70/343252470.db2.gz JDVMTXYNJDNXLJ-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1cc([C@H](O)c2ncccn2)cn1 43462137 343252528 /nfs/dbraw/zinc/25/25/28/343252528.db2.gz XNMXVOKHIUNTMK-QMMMGPOBSA-N 0 0 190.206 0.292 10 0 ACAERN COCC(=O)c1cnn(C)c1 43462086 343252587 /nfs/dbraw/zinc/25/25/87/343252587.db2.gz HIVCZUYBPQITCP-UHFFFAOYSA-N 0 0 154.169 0.249 10 0 ACAERN Cn1cc([C@@H](O)c2ncccn2)cn1 43462139 343252611 /nfs/dbraw/zinc/25/26/11/343252611.db2.gz XNMXVOKHIUNTMK-MRVPVSSYSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1cc([C@H](O)c2cnccn2)cn1 43462134 343252613 /nfs/dbraw/zinc/25/26/13/343252613.db2.gz VUMOPNDJJMBWCU-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN CC[S@@](=O)CC(=O)OC(C)C 43447142 343252615 /nfs/dbraw/zinc/25/26/15/343252615.db2.gz FPQIQZKBZVSISD-NSHDSACASA-N 0 0 178.253 0.707 10 0 ACAERN Cn1cc([C@@H](O)c2cnccn2)cn1 43462136 343252641 /nfs/dbraw/zinc/25/26/41/343252641.db2.gz VUMOPNDJJMBWCU-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN CC[S@](=O)CC(=O)OC(C)C 43447143 343252643 /nfs/dbraw/zinc/25/26/43/343252643.db2.gz FPQIQZKBZVSISD-LLVKDONJSA-N 0 0 178.253 0.707 10 0 ACAERN Cn1cc([C@@H](O)c2ccccn2)cn1 43462104 343252645 /nfs/dbraw/zinc/25/26/45/343252645.db2.gz VYNSMBWFMXIVLI-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN C[C@H](C(N)=S)n1cncn1 43514792 343253591 /nfs/dbraw/zinc/25/35/91/343253591.db2.gz SDCHQMXIUYLMOL-SCSAIBSYSA-N 0 0 156.214 0.125 10 0 ACAERN C[C@H](C(N)=S)n1ccnc1 43514794 343253626 /nfs/dbraw/zinc/25/36/26/343253626.db2.gz QUEVPQAVOAXWQB-RXMQYKEDSA-N 0 0 155.226 0.730 10 0 ACAERN C[C@H](C(N)=S)n1cccn1 43514790 343253637 /nfs/dbraw/zinc/25/36/37/343253637.db2.gz ZQYZXDORWYIDAX-RXMQYKEDSA-N 0 0 155.226 0.730 10 0 ACAERN CC[C@H](C(N)=S)n1cncn1 43540910 343254761 /nfs/dbraw/zinc/25/47/61/343254761.db2.gz DDYGMORQEZWBIK-RXMQYKEDSA-N 0 0 170.241 0.515 10 0 ACAERN Cc1ccnc(N[C@H](C)C(N)=O)c1 43561479 343255786 /nfs/dbraw/zinc/25/57/86/343255786.db2.gz AMYAPXHMEUUBEK-SSDOTTSWSA-N 0 0 179.223 0.676 10 0 ACAERN Cc1ccnc(N[C@@H](C)C(N)=O)c1 43561478 343255792 /nfs/dbraw/zinc/25/57/92/343255792.db2.gz AMYAPXHMEUUBEK-ZETCQYMHSA-N 0 0 179.223 0.676 10 0 ACAERN Cc1ccnc(NCC(N)=O)c1 43561391 343255853 /nfs/dbraw/zinc/25/58/53/343255853.db2.gz RJAJXMFQOBNOCC-UHFFFAOYSA-N 0 0 165.196 0.287 10 0 ACAERN CNC(=O)CNc1cc(C)ccn1 43561445 343255859 /nfs/dbraw/zinc/25/58/59/343255859.db2.gz CGVKBOWMOLXQEL-UHFFFAOYSA-N 0 0 179.223 0.548 10 0 ACAERN CNC(=O)[C@@H](C)Nc1cc(C)ccn1 43561619 343256034 /nfs/dbraw/zinc/25/60/34/343256034.db2.gz OPADMSQSDYHOFD-MRVPVSSYSA-N 0 0 193.250 0.936 10 0 ACAERN CCCN1C(=O)CCN(C)C1=O 43599056 343256066 /nfs/dbraw/zinc/25/60/66/343256066.db2.gz PJPZFHYMCATOJL-UHFFFAOYSA-N 0 0 170.212 0.681 10 0 ACAERN CCN1C(=O)CCN(C)C1=O 43599058 343256254 /nfs/dbraw/zinc/25/62/54/343256254.db2.gz OVZGXUHVDNOOAZ-UHFFFAOYSA-N 0 0 156.185 0.290 10 0 ACAERN Cc1nc(C)n(-c2cc(N)ccn2)n1 43569344 343256291 /nfs/dbraw/zinc/25/62/91/343256291.db2.gz AVFGUPPAPCRZFL-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN COC(=O)[C@H](C)N1CCOC[C@H]1C 43628408 343257117 /nfs/dbraw/zinc/25/71/17/343257117.db2.gz ZXIRXTYOBASWIH-SFYZADRCSA-N 0 0 187.239 0.269 10 0 ACAERN C[C@H](C(=O)[O-])N(C)c1cc[nH+]cc1N 43629748 343257130 /nfs/dbraw/zinc/25/71/30/343257130.db2.gz HXEWKUAANLDSLA-ZCFIWIBFSA-N 0 0 195.222 0.573 10 0 ACAERN C[C@H]1[C@H](N)c2ccccc2S1(=O)=O 43636243 343257208 /nfs/dbraw/zinc/25/72/08/343257208.db2.gz PYTURSATUBZXEZ-RCOVLWMOSA-N 0 0 197.259 0.862 10 0 ACAERN C[C@H]1[C@@H](N)c2ccccc2S1(=O)=O 43636247 343257381 /nfs/dbraw/zinc/25/73/81/343257381.db2.gz PYTURSATUBZXEZ-IMTBSYHQSA-N 0 0 197.259 0.862 10 0 ACAERN C[C@@H](O)c1nnc(C2CC2)[nH]1 43647131 343257603 /nfs/dbraw/zinc/25/76/03/343257603.db2.gz WBFDNIODEJSEDW-SCSAIBSYSA-N 0 0 153.185 0.735 10 0 ACAERN CC(C)c1nnc([C@H](C)O)[nH]1 43647125 343257648 /nfs/dbraw/zinc/25/76/48/343257648.db2.gz IFNQODPBSDHTBA-YFKPBYRVSA-N 0 0 155.201 0.981 10 0 ACAERN C[C@H](O)c1nnc2cc(Cl)ncn12 43647145 343257714 /nfs/dbraw/zinc/25/77/14/343257714.db2.gz KUPXTQFYMGTZCE-BYPYZUCNSA-N 0 0 198.613 0.831 10 0 ACAERN C[C@@H](O)c1nnc2ccc(Cl)nn12 43647144 343257716 /nfs/dbraw/zinc/25/77/16/343257716.db2.gz UCNWMDFVACNDNW-SCSAIBSYSA-N 0 0 198.613 0.831 10 0 ACAERN C[C@H](O)c1nnc2ccc(Cl)nn12 43647142 343257731 /nfs/dbraw/zinc/25/77/31/343257731.db2.gz UCNWMDFVACNDNW-BYPYZUCNSA-N 0 0 198.613 0.831 10 0 ACAERN NC(=O)COCCc1ccccc1 43639444 343257857 /nfs/dbraw/zinc/25/78/57/343257857.db2.gz HOSWJBUAYOCBMM-UHFFFAOYSA-N 0 0 179.219 0.731 10 0 ACAERN CC(C)c1nnc([C@@H](C)O)[nH]1 43647123 343257888 /nfs/dbraw/zinc/25/78/88/343257888.db2.gz IFNQODPBSDHTBA-RXMQYKEDSA-N 0 0 155.201 0.981 10 0 ACAERN CCCc1nnc([C@@H](C)O)[nH]1 43647127 343257891 /nfs/dbraw/zinc/25/78/91/343257891.db2.gz QLWNZVVEHCZSMZ-RXMQYKEDSA-N 0 0 155.201 0.811 10 0 ACAERN COC(=O)C(=O)[C@H]1CCCCCC1=O 43651193 343258092 /nfs/dbraw/zinc/25/80/92/343258092.db2.gz GEOKQQXJDVOCJY-ZETCQYMHSA-N 0 0 198.218 0.878 10 0 ACAERN C[C@H](O)C1N=NC(=S)N1 43647149 343258134 /nfs/dbraw/zinc/25/81/34/343258134.db2.gz RUSZPSJFTALCOY-REOHCLBHSA-N 0 0 145.187 0.147 10 0 ACAERN COC(=O)C(=O)[C@@H]1CCCCCC1=O 43651192 343258173 /nfs/dbraw/zinc/25/81/73/343258173.db2.gz GEOKQQXJDVOCJY-SSDOTTSWSA-N 0 0 198.218 0.878 10 0 ACAERN C[C@H](O)c1nc([C@@H]2CCCCN2)no1 43647202 343258213 /nfs/dbraw/zinc/25/82/13/343258213.db2.gz HYPQYNWRFJGNHX-BQBZGAKWSA-N 0 0 197.238 0.938 10 0 ACAERN C[C@H](O)C[C@@H]1CCS(=O)(=O)C1 43656790 343258531 /nfs/dbraw/zinc/25/85/31/343258531.db2.gz XXELTEIMNGOKMS-BQBZGAKWSA-N 0 0 178.253 0.192 10 0 ACAERN C[C@H](O)C[C@H]1CCS(=O)(=O)C1 43656793 343258609 /nfs/dbraw/zinc/25/86/09/343258609.db2.gz XXELTEIMNGOKMS-NKWVEPMBSA-N 0 0 178.253 0.192 10 0 ACAERN Cc1nn(CCO)c(N)c1Cl 43664885 343258734 /nfs/dbraw/zinc/25/87/34/343258734.db2.gz QCKHVEVGZYPBAQ-UHFFFAOYSA-N 0 0 175.619 0.419 10 0 ACAERN C[C@H]1CCC[N@H+](C[C@H](N)C(=O)[O-])C1 43699914 343258742 /nfs/dbraw/zinc/25/87/42/343258742.db2.gz VYFOWNZYILRZKM-YUMQZZPRSA-N 0 0 186.255 0.130 10 0 ACAERN Cc1cc(N)n(C[C@@H]2CCOC2)n1 43664553 343258801 /nfs/dbraw/zinc/25/88/01/343258801.db2.gz RBVRLYOABJHINI-QMMMGPOBSA-N 0 0 181.239 0.810 10 0 ACAERN Cc1ccnc(-n2[nH]c(=O)cc2N)c1 43671703 343258865 /nfs/dbraw/zinc/25/88/65/343258865.db2.gz RVAWUUYUVWZZBB-UHFFFAOYSA-N 0 0 190.206 0.451 10 0 ACAERN CCc1cncc(N)n1 44119896 343260731 /nfs/dbraw/zinc/26/07/31/343260731.db2.gz AMVGBDVKDDWPAW-UHFFFAOYSA-N 0 0 123.159 0.621 10 0 ACAERN Cc1cn2ccnc2c(=O)[nH]1 44120655 343260809 /nfs/dbraw/zinc/26/08/09/343260809.db2.gz XKRIRLKSWNHAHS-UHFFFAOYSA-N 0 0 149.153 0.331 10 0 ACAERN Cc1nc(N)cn2ccnc12 44120686 343260892 /nfs/dbraw/zinc/26/08/92/343260892.db2.gz ZQTIDDKDFPNHQF-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1cn2ccnc2c(N)n1 44120651 343260897 /nfs/dbraw/zinc/26/08/97/343260897.db2.gz IQOAQPRDQBSBGM-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN CCc1cncc(=O)[nH]1 44119900 343260903 /nfs/dbraw/zinc/26/09/03/343260903.db2.gz BLOBSVLKSHIUKX-UHFFFAOYSA-N 0 0 124.143 0.332 10 0 ACAERN COCCNc1nc(O)cs1 44176319 343261406 /nfs/dbraw/zinc/26/14/06/343261406.db2.gz FEWKPNBPDTVDOV-UHFFFAOYSA-N 0 0 174.225 0.907 10 0 ACAERN COC(=O)c1c[nH]c(=O)s1 44184998 343261688 /nfs/dbraw/zinc/26/16/88/343261688.db2.gz YRIBPNVYRMIMGT-UHFFFAOYSA-N 0 0 159.166 0.223 10 0 in-vitro ACAERN C[C@H](O)[C@H](C)n1cccn1 44182574 343261693 /nfs/dbraw/zinc/26/16/93/343261693.db2.gz ULGJOEWCEFSEKE-BQBZGAKWSA-N 0 0 140.186 0.825 10 0 ACAERN Cc1nccn1CC[C@H](C)O 44180849 343261713 /nfs/dbraw/zinc/26/17/13/343261713.db2.gz VFMBVPMDJSOGHQ-ZETCQYMHSA-N 0 0 154.213 0.962 10 0 ACAERN O[C@@H]1CCOC[C@@H]1n1cccn1 44182552 343261725 /nfs/dbraw/zinc/26/17/25/343261725.db2.gz RUGVFBKERMLEEN-JGVFFNPUSA-N 0 0 168.196 0.205 10 0 ACAERN CC(C)(C)[C@@H](O)CN1C(=O)CCC1=O 44180798 343261835 /nfs/dbraw/zinc/26/18/35/343261835.db2.gz DHYZCTAONUAXRG-ZETCQYMHSA-N 0 0 199.250 0.542 10 0 ACAERN O[C@H]1CCOC[C@H]1n1cccn1 44182541 343261769 /nfs/dbraw/zinc/26/17/69/343261769.db2.gz RUGVFBKERMLEEN-SFYZADRCSA-N 0 0 168.196 0.205 10 0 ACAERN Cc1nccn1[C@H]1COCC[C@H]1O 44180866 343261770 /nfs/dbraw/zinc/26/17/70/343261770.db2.gz CZAMRRBTQKBUSB-DTWKUNHWSA-N 0 0 182.223 0.514 10 0 ACAERN C[C@H](O)[C@@H](C)n1ccnc1 44180535 343261803 /nfs/dbraw/zinc/26/18/03/343261803.db2.gz OCWNCZOUDLSMHW-RQJHMYQMSA-N 0 0 140.186 0.825 10 0 ACAERN O[C@@H]1CCOC[C@H]1n1cccn1 44182549 343261806 /nfs/dbraw/zinc/26/18/06/343261806.db2.gz RUGVFBKERMLEEN-HTQZYQBOSA-N 0 0 168.196 0.205 10 0 ACAERN CCOC(=O)c1coc(F)n1 44184978 343261815 /nfs/dbraw/zinc/26/18/15/343261815.db2.gz SMFBBQOOWDPUQN-UHFFFAOYSA-N 0 0 159.116 0.990 10 0 ACAERN O[C@H]1CCOC[C@@H]1n1cccn1 44182545 343261817 /nfs/dbraw/zinc/26/18/17/343261817.db2.gz RUGVFBKERMLEEN-YUMQZZPRSA-N 0 0 168.196 0.205 10 0 ACAERN Cc1nccn1[C@@H]1COCC[C@@H]1O 44180860 343261818 /nfs/dbraw/zinc/26/18/18/343261818.db2.gz CZAMRRBTQKBUSB-BDAKNGLRSA-N 0 0 182.223 0.514 10 0 ACAERN Cc1cc(C)n([C@@H]2COCC[C@H]2O)n1 44181170 343261822 /nfs/dbraw/zinc/26/18/22/343261822.db2.gz GZRWBQCTWMUSMZ-NXEZZACHSA-N 0 0 196.250 0.822 10 0 ACAERN Cc1nc(C)n([C@H]2COCC[C@@H]2O)n1 44188587 343261918 /nfs/dbraw/zinc/26/19/18/343261918.db2.gz JXCVWQZTZSYGPX-IUCAKERBSA-N 0 0 197.238 0.217 10 0 ACAERN Cc1nc(C)n([C@@H](C)[C@@H](C)O)n1 44188608 343261948 /nfs/dbraw/zinc/26/19/48/343261948.db2.gz JYOPRFSENMCMFK-NTSWFWBYSA-N 0 0 169.228 0.837 10 0 ACAERN Cc1cccc(=O)n1CC[C@H](C)O 44186769 343261955 /nfs/dbraw/zinc/26/19/55/343261955.db2.gz FIYUJJYHVQKTBB-VIFPVBQESA-N 0 0 181.235 0.928 10 0 ACAERN CCc1nccn1[C@@H]1COCC[C@@H]1O 44189501 343261972 /nfs/dbraw/zinc/26/19/72/343261972.db2.gz RDBQQMZBTBBJGX-BDAKNGLRSA-N 0 0 196.250 0.768 10 0 ACAERN Cc1nc(C)n([C@@H](C)[C@H](C)O)n1 44188614 343261996 /nfs/dbraw/zinc/26/19/96/343261996.db2.gz JYOPRFSENMCMFK-WDSKDSINSA-N 0 0 169.228 0.837 10 0 ACAERN Cc1nc(C)n([C@H](C)[C@H](C)O)n1 44188618 343262000 /nfs/dbraw/zinc/26/20/00/343262000.db2.gz JYOPRFSENMCMFK-RITPCOANSA-N 0 0 169.228 0.837 10 0 ACAERN COc1cc(O)c(CO)c(OC)c1 44198485 343262009 /nfs/dbraw/zinc/26/20/09/343262009.db2.gz FFFHTHUTTLBLCU-UHFFFAOYSA-N 0 0 184.191 0.902 10 0 ACAERN C[C@H](O)CCN1C(=O)CCCCC1=O 44186284 343262040 /nfs/dbraw/zinc/26/20/40/343262040.db2.gz KCWCYIJJVKTFHS-QMMMGPOBSA-N 0 0 199.250 0.687 10 0 ACAERN Cc1cccc(=O)n1CC[C@@H](C)O 44186767 343262047 /nfs/dbraw/zinc/26/20/47/343262047.db2.gz FIYUJJYHVQKTBB-SECBINFHSA-N 0 0 181.235 0.928 10 0 ACAERN CCc1nccn1[C@H]1COCC[C@@H]1O 44189504 343262061 /nfs/dbraw/zinc/26/20/61/343262061.db2.gz RDBQQMZBTBBJGX-IUCAKERBSA-N 0 0 196.250 0.768 10 0 ACAERN CCc1nccn1[C@@H]1COCC[C@H]1O 44189507 343262067 /nfs/dbraw/zinc/26/20/67/343262067.db2.gz RDBQQMZBTBBJGX-RKDXNWHRSA-N 0 0 196.250 0.768 10 0 ACAERN Cc1nc(C)n([C@@H]2COCC[C@@H]2O)n1 44188584 343262087 /nfs/dbraw/zinc/26/20/87/343262087.db2.gz JXCVWQZTZSYGPX-BDAKNGLRSA-N 0 0 197.238 0.217 10 0 ACAERN Cc1nc(C)n([C@H]2COCC[C@H]2O)n1 44188593 343262120 /nfs/dbraw/zinc/26/21/20/343262120.db2.gz JXCVWQZTZSYGPX-DTWKUNHWSA-N 0 0 197.238 0.217 10 0 ACAERN Cc1nc(C)n([C@@H]2COCC[C@H]2O)n1 44188590 343262126 /nfs/dbraw/zinc/26/21/26/343262126.db2.gz JXCVWQZTZSYGPX-RKDXNWHRSA-N 0 0 197.238 0.217 10 0 ACAERN CCc1nccn1[C@H]1COCC[C@H]1O 44189509 343262185 /nfs/dbraw/zinc/26/21/85/343262185.db2.gz RDBQQMZBTBBJGX-DTWKUNHWSA-N 0 0 196.250 0.768 10 0 ACAERN CCOC(=O)C(C)=CN 44200830 343262455 /nfs/dbraw/zinc/26/24/55/343262455.db2.gz ZUBMZHJPTYYMRG-SNAWJCMRSA-N 0 0 129.159 0.412 10 0 ACAERN C[C@@H](O)COC[C@@H]1CCCO1 44215890 343262486 /nfs/dbraw/zinc/26/24/86/343262486.db2.gz QTWDUQBKVPZPMR-SFYZADRCSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@H](O)COC[C@@H]1CCCO1 44215887 343262502 /nfs/dbraw/zinc/26/25/02/343262502.db2.gz QTWDUQBKVPZPMR-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@H](O)COC[C@H]1CCCO1 44215893 343262511 /nfs/dbraw/zinc/26/25/11/343262511.db2.gz QTWDUQBKVPZPMR-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@@H](O)COC[C@H]1CCCO1 44215896 343262553 /nfs/dbraw/zinc/26/25/53/343262553.db2.gz QTWDUQBKVPZPMR-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN Cc1nc(/C=C\C(N)=O)cs1 44264885 343263183 /nfs/dbraw/zinc/26/31/83/343263183.db2.gz SSMBSGSPYXUDGH-IHWYPQMZSA-N 0 0 168.221 0.950 10 0 ACAERN Cc1cccnc1/C=C/C(N)=O 44260536 343263238 /nfs/dbraw/zinc/26/32/38/343263238.db2.gz QLCGHDIPFXHTGJ-SNAWJCMRSA-N 0 0 162.192 0.889 10 0 ACAERN Cc1c(/C=C\C(N)=O)cnn1C 44262857 343263272 /nfs/dbraw/zinc/26/32/72/343263272.db2.gz BJJORHLTXIHVCI-ARJAWSKDSA-N 0 0 165.196 0.227 10 0 ACAERN [NH3+][C@@H](Cc1n[nH]cc1Cl)C(=O)[O-] 44287503 343263289 /nfs/dbraw/zinc/26/32/89/343263289.db2.gz VPTOPVXPTWUTKE-BYPYZUCNSA-N 0 0 189.602 0.018 10 0 ACAERN Cc1cccc(=O)n1C[C@H](C)O 44342018 343263432 /nfs/dbraw/zinc/26/34/32/343263432.db2.gz GBDVKXHUNJECCZ-QMMMGPOBSA-N 0 0 167.208 0.538 10 0 ACAERN CC1(C)C[C@H]1NC(N)=O 44374692 343264194 /nfs/dbraw/zinc/26/41/94/343264194.db2.gz QFULMQAADFVYGN-SCSAIBSYSA-N 0 0 128.175 0.453 10 0 ACAERN CC1(C)C[C@@H]1NC(N)=O 44374687 343264376 /nfs/dbraw/zinc/26/43/76/343264376.db2.gz QFULMQAADFVYGN-BYPYZUCNSA-N 0 0 128.175 0.453 10 0 ACAERN CNC(=O)[C@H](C)Nc1ncccc1N 44386221 343264763 /nfs/dbraw/zinc/26/47/63/343264763.db2.gz AKUUXFBLQKQPPI-LURJTMIESA-N 0 0 194.238 0.210 10 0 ACAERN Cc1cc(CNC(N)=O)no1 44410772 343264961 /nfs/dbraw/zinc/26/49/61/343264961.db2.gz AORZNLQQJCEUAZ-UHFFFAOYSA-N 0 0 155.157 0.151 10 0 ACAERN C[C@H](O)COC1CCOCC1 44473788 343266334 /nfs/dbraw/zinc/26/63/34/343266334.db2.gz GDOSMSNBZADYCF-ZETCQYMHSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@@H](O)COC1CCOCC1 44473791 343266372 /nfs/dbraw/zinc/26/63/72/343266372.db2.gz GDOSMSNBZADYCF-SSDOTTSWSA-N 0 0 160.213 0.563 10 0 ACAERN NC(=O)Cn1cc(NC2CCC2)cn1 44481147 343266740 /nfs/dbraw/zinc/26/67/40/343266740.db2.gz AUXOWFWVBMJDHQ-UHFFFAOYSA-N 0 0 194.238 0.333 10 0 ACAERN CCn1cc(-c2ccc(=O)[nH]n2)cn1 44496872 343267060 /nfs/dbraw/zinc/26/70/60/343267060.db2.gz UUXOJRJERPALOU-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN Cn1cc(-c2csc(=NN)[nH]2)cn1 44497748 343267090 /nfs/dbraw/zinc/26/70/90/343267090.db2.gz HVVIGSWXWXNMCG-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN O=C1CCN(CC[C@@H]2CCCO2)C1 44510295 343267191 /nfs/dbraw/zinc/26/71/91/343267191.db2.gz SQASHQBTGKHLNF-JTQLQIEISA-N 0 0 183.251 0.830 10 0 ACAERN O=C1CCN(CC[C@H]2CCCO2)C1 44510294 343267210 /nfs/dbraw/zinc/26/72/10/343267210.db2.gz SQASHQBTGKHLNF-SNVBAGLBSA-N 0 0 183.251 0.830 10 0 ACAERN CC(C)Nc1cncc(C(N)=O)n1 44549046 343267634 /nfs/dbraw/zinc/26/76/34/343267634.db2.gz WRPBRHACQOBDRI-UHFFFAOYSA-N 0 0 180.211 0.396 10 0 ACAERN Cc1c(O)cnc2c1CC(=O)N2 44712633 343268058 /nfs/dbraw/zinc/26/80/58/343268058.db2.gz QEXJZEGNGOXPIR-UHFFFAOYSA-N 0 0 164.164 0.590 10 0 ACAERN Nc1c[nH]c2c(C=O)cnc-2c1 44712981 343268208 /nfs/dbraw/zinc/26/82/08/343268208.db2.gz HMKMSSJBRBWXAE-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN Nc1cnc2[nH]cc(N)c2c1 44712800 343268214 /nfs/dbraw/zinc/26/82/14/343268214.db2.gz QTMGJSFQZZIFCT-UHFFFAOYSA-N 0 0 148.169 0.727 10 0 ACAERN COc1c[nH]c2cc(=O)[nH]c-2c1 44712956 343268231 /nfs/dbraw/zinc/26/82/31/343268231.db2.gz HTDKLDUIDYFMFP-UHFFFAOYSA-N 0 0 164.164 0.585 10 0 ACAERN COc1cc[nH]c2cc(=O)[nH]c1-2 44713024 343268235 /nfs/dbraw/zinc/26/82/35/343268235.db2.gz JMMSISBOLLYQED-UHFFFAOYSA-N 0 0 164.164 0.585 10 0 ACAERN Nc1c[nH]c2c(=O)cc[nH]c12 44713014 343268252 /nfs/dbraw/zinc/26/82/52/343268252.db2.gz CIGWMHKTNPIDKS-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN O=Cc1c[nH]c2c(=O)cc[nH]c12 44712993 343268273 /nfs/dbraw/zinc/26/82/73/343268273.db2.gz KWHVOCDQMDDHQN-UHFFFAOYSA-N 0 0 162.148 0.669 10 0 ACAERN Nc1c(O)cnc2[nH]ccc12 44712776 343268285 /nfs/dbraw/zinc/26/82/85/343268285.db2.gz QRUWYPIQSXFHSO-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1c[nH]c2cc(O)cnc12 44712968 343268339 /nfs/dbraw/zinc/26/83/39/343268339.db2.gz ZHGOTIVYHHHHRP-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Nc1cnc2c(N)c[nH]c2c1 44712984 343268344 /nfs/dbraw/zinc/26/83/44/343268344.db2.gz SWYSHTBWODWPAC-UHFFFAOYSA-N 0 0 148.169 0.727 10 0 ACAERN COC(=O)c1cnc2c(N)c[nH]c2c1 44712932 343268352 /nfs/dbraw/zinc/26/83/52/343268352.db2.gz JOCCJFBSWKEWAC-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 in-vitro ACAERN COC(=O)c1ccc2[nH]cc(N)c2n1 44712886 343268364 /nfs/dbraw/zinc/26/83/64/343268364.db2.gz QLOQIZGKQQUHFE-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN Nc1c[nH]c2ccc(=O)[nH]c12 44712873 343268366 /nfs/dbraw/zinc/26/83/66/343268366.db2.gz OJRAJCMHGNSYGQ-UHFFFAOYSA-N 0 0 149.153 0.438 10 0 ACAERN Cc1ccc2[nH]c(=O)cc-2[nH]1 44712883 343268368 /nfs/dbraw/zinc/26/83/68/343268368.db2.gz XDXPTNMHSHEUMM-UHFFFAOYSA-N 0 0 148.165 0.885 10 0 ACAERN O=c1cc2[nH]cc(O)cc-2[nH]1 44712966 343268395 /nfs/dbraw/zinc/26/83/95/343268395.db2.gz XNOAFJMFVPPWHR-UHFFFAOYSA-N 0 0 150.137 0.282 10 0 ACAERN O=Cc1c[nH]c2cc[nH]c(=O)c12 44713101 343268530 /nfs/dbraw/zinc/26/85/30/343268530.db2.gz BQCAZRKYBXEKFG-UHFFFAOYSA-N 0 0 162.148 0.669 10 0 in-vitro ACAERN Cc1c(N)c[nH]c2cc(=O)[nH]c1-2 44713240 343268542 /nfs/dbraw/zinc/26/85/42/343268542.db2.gz ASXCCRAJOMFSNR-UHFFFAOYSA-N 0 0 163.180 0.467 10 0 ACAERN C[C@@]1(O)C(=O)Nc2ccc(N)cc21 44713295 343268550 /nfs/dbraw/zinc/26/85/50/343268550.db2.gz JIIZYEJEZAJAGG-VIFPVBQESA-N 0 0 178.191 0.428 10 0 ACAERN Nc1cncc2c1CC(=O)N2 44713249 343268594 /nfs/dbraw/zinc/26/85/94/343268594.db2.gz XEJNKEVEYRLUOF-UHFFFAOYSA-N 0 0 149.153 0.158 10 0 in-vitro ACAERN O=Cc1c[nH]c2c(=O)[nH]ccc12 44713173 343268600 /nfs/dbraw/zinc/26/86/00/343268600.db2.gz HTDFBZKGHHMPDR-UHFFFAOYSA-N 0 0 162.148 0.669 10 0 ACAERN Cc1nccc2c1CC(=O)N2 44713090 343268633 /nfs/dbraw/zinc/26/86/33/343268633.db2.gz KQHIRDYWUSWWRT-UHFFFAOYSA-N 0 0 148.165 0.885 10 0 in-vitro ACAERN Cc1nccc2c1NC(=O)C2 44713159 343268643 /nfs/dbraw/zinc/26/86/43/343268643.db2.gz ZTOBHMZOCUSFMZ-UHFFFAOYSA-N 0 0 148.165 0.885 10 0 ACAERN C[C@]1(O)C(=O)Nc2ccc(N)cc21 44713296 343268674 /nfs/dbraw/zinc/26/86/74/343268674.db2.gz JIIZYEJEZAJAGG-SECBINFHSA-N 0 0 178.191 0.428 10 0 ACAERN C[C@]1(O)C(=O)Nc2ccc(F)cc21 44713299 343268703 /nfs/dbraw/zinc/26/87/03/343268703.db2.gz RUIXZWIBCQQCPH-SECBINFHSA-N 0 0 181.166 0.985 10 0 ACAERN Nc1cncc2[nH]cc(C=O)c12 44713238 343268705 /nfs/dbraw/zinc/26/87/05/343268705.db2.gz ADDWKDOSUMICRX-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN C[C@@]1(O)C(=O)Nc2ccc(F)cc21 44713298 343268707 /nfs/dbraw/zinc/26/87/07/343268707.db2.gz RUIXZWIBCQQCPH-VIFPVBQESA-N 0 0 181.166 0.985 10 0 ACAERN Cc1cncc2c1CC(=O)N2 44713223 343268709 /nfs/dbraw/zinc/26/87/09/343268709.db2.gz JFVCMYNHNHVONA-UHFFFAOYSA-N 0 0 148.165 0.885 10 0 ACAERN Nc1c[nH]c2cc[nH]c(=O)c12 44713096 343268715 /nfs/dbraw/zinc/26/87/15/343268715.db2.gz LJMLSADCINMVQD-UHFFFAOYSA-N 0 0 149.153 0.438 10 0 ACAERN Nc1cc[nH]c2cc(=O)[nH]c1-2 44713057 343268728 /nfs/dbraw/zinc/26/87/28/343268728.db2.gz ZSCIIFXHBHOEIQ-UHFFFAOYSA-N 0 0 149.153 0.158 10 0 in-vitro ACAERN Nc1c[nH]c2cc(=O)[nH]cc12 44713137 343268732 /nfs/dbraw/zinc/26/87/32/343268732.db2.gz XFXOFVSXJFLNQP-UHFFFAOYSA-N 0 0 149.153 0.438 10 0 ACAERN Nc1c[nH]c2c(=O)[nH]ccc12 44713402 343269044 /nfs/dbraw/zinc/26/90/44/343269044.db2.gz ZWYGSPRXFKMCIF-UHFFFAOYSA-N 0 0 149.153 0.438 10 0 ACAERN COC(=O)[C@H](C)NCc1cc(C)no1 44990960 343270212 /nfs/dbraw/zinc/27/02/12/343270212.db2.gz BCPHJVAUPWPENQ-ZETCQYMHSA-N 0 0 198.222 0.634 10 0 ACAERN COC(=O)[C@@H](C)NCc1cc(C)no1 44990962 343270274 /nfs/dbraw/zinc/27/02/74/343270274.db2.gz BCPHJVAUPWPENQ-SSDOTTSWSA-N 0 0 198.222 0.634 10 0 ACAERN Cc1cc(=O)n(-c2cccnc2)cn1 45028314 343270467 /nfs/dbraw/zinc/27/04/67/343270467.db2.gz CLUPGKUEZMGSHD-UHFFFAOYSA-N 0 0 187.202 0.936 10 0 ACAERN C[NH2+][C@H](CN1CCCCC1)C(=O)[O-] 45378120 343271983 /nfs/dbraw/zinc/27/19/83/343271983.db2.gz LNOHFNMAQJWOSL-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN Cc1c[nH]c2c(=O)[nH]cnc12 45787266 343272042 /nfs/dbraw/zinc/27/20/42/343272042.db2.gz AWETXMHQKQROTA-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN C[NH2+][C@@H](CN1CCCCC1)C(=O)[O-] 45378118 343272131 /nfs/dbraw/zinc/27/21/31/343272131.db2.gz LNOHFNMAQJWOSL-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN C[C@H]1CCC[C@](O)(C(N)=O)C1 50977384 343287489 /nfs/dbraw/zinc/28/74/89/343287489.db2.gz WBNMRVWGINCTLJ-POYBYMJQSA-N 0 0 157.213 0.413 10 0 ACAERN Cc1[nH]nc2cc[nH]c(=O)c12 45787014 343272175 /nfs/dbraw/zinc/27/21/75/343272175.db2.gz GEUPWTRWTLBMMZ-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN Cc1cc(C)c2nn[nH]c(=O)c2c1 45809587 343272321 /nfs/dbraw/zinc/27/23/21/343272321.db2.gz LLCRWMMDQNCDBI-UHFFFAOYSA-N 0 0 175.191 0.935 10 0 ACAERN Cc1c[nH]c2c(=O)[nH]c(N)nc12 45814667 343272323 /nfs/dbraw/zinc/27/23/23/343272323.db2.gz XCKWSSYMPNRISK-UHFFFAOYSA-N 0 0 164.168 0.142 10 0 ACAERN CCc1nnc(CC)n1NC(C)=O 45820166 343272329 /nfs/dbraw/zinc/27/23/29/343272329.db2.gz SHJCZAJFMMNNJB-UHFFFAOYSA-N 0 0 182.227 0.493 10 0 ACAERN CCc1cnc(C(=O)OC)c(N)n1 45814517 343272356 /nfs/dbraw/zinc/27/23/56/343272356.db2.gz MBPILEWZBOZONQ-UHFFFAOYSA-N 0 0 181.195 0.408 10 0 ACAERN CCc1cnc2c(=O)[nH]cnc2n1 45814378 343272373 /nfs/dbraw/zinc/27/23/73/343272373.db2.gz ICWXFVVBLQJREG-UHFFFAOYSA-N 0 0 176.179 0.276 10 0 ACAERN CCCCOC[C@@H](O)CNC(C)=O 45820121 343272376 /nfs/dbraw/zinc/27/23/76/343272376.db2.gz SZEYUBPVBXOHFM-VIFPVBQESA-N 0 0 189.255 0.300 10 0 ACAERN Cc1c[nH]c2c(=O)[nH]c(N)cc12 45814686 343272423 /nfs/dbraw/zinc/27/24/23/343272423.db2.gz JQNCDJZGVXNPGQ-UHFFFAOYSA-N 0 0 163.180 0.747 10 0 ACAERN Cc1nc2ccc(=O)[nH]c2nc1C 45814364 343272468 /nfs/dbraw/zinc/27/24/68/343272468.db2.gz BSAGDHSELBUUGF-UHFFFAOYSA-N 0 0 175.191 0.887 10 0 ACAERN Cc1cc(=O)[nH]c2nc(N)cnc12 45814410 343272487 /nfs/dbraw/zinc/27/24/87/343272487.db2.gz IRPNYTOSEUKGBA-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN Cc1cc(C)c2[nH]c(=O)c(=O)[nH]c2n1 45814647 343272489 /nfs/dbraw/zinc/27/24/89/343272489.db2.gz SQPSVVQCGLXQAI-UHFFFAOYSA-N 0 0 191.190 0.228 10 0 ACAERN CC[C@@H]1NC(=S)CNC1=S 45814327 343272503 /nfs/dbraw/zinc/27/25/03/343272503.db2.gz KFROJVZGOCPKLR-BYPYZUCNSA-N 0 0 174.294 0.613 10 0 ACAERN CC[C@@]1(O)C(=O)Cc2c1cc[nH]c2=O 45813792 343272507 /nfs/dbraw/zinc/27/25/07/343272507.db2.gz CSQPZQLFYTZYGA-JTQLQIEISA-N 0 0 193.202 0.098 10 0 ACAERN Cc1nc2cc(NN)cnc2[nH]1 45820831 343272534 /nfs/dbraw/zinc/27/25/34/343272534.db2.gz VFYAJYIYWHVXFA-UHFFFAOYSA-N 0 0 163.184 0.552 10 0 ACAERN Cc1cc2n(n1)CC[C@@H](O)C2 45821405 343272717 /nfs/dbraw/zinc/27/27/17/343272717.db2.gz RHWGMIHTJHQSDE-MRVPVSSYSA-N 0 0 152.197 0.499 10 0 ACAERN Cc1nn2c(c1N)NC(=O)C2 45821429 343272722 /nfs/dbraw/zinc/27/27/22/343272722.db2.gz RWLLGAZDPISLJV-UHFFFAOYSA-N 0 0 152.157 0.259 10 0 ACAERN C[C@H]1NN=C2C(=O)CCC[C@H]21 45821512 343272728 /nfs/dbraw/zinc/27/27/28/343272728.db2.gz RWXPMASAMCKLFI-RITPCOANSA-N 0 0 152.197 0.703 10 0 ACAERN CCCC(=O)Nc1nonc1N 45946512 343272736 /nfs/dbraw/zinc/27/27/36/343272736.db2.gz SEUNEVRINUNTSB-UHFFFAOYSA-N 0 0 170.172 0.390 10 0 ACAERN C[C@H]1[NH2+][C@H](C)c2c1[n-][nH]c2=O 45821553 343272747 /nfs/dbraw/zinc/27/27/47/343272747.db2.gz WVUOMBXSERHHOX-QWWZWVQMSA-N 0 0 153.185 0.841 10 0 ACAERN Cc1nc2c(O)cccc2[nH]c1=O 45823596 343272786 /nfs/dbraw/zinc/27/27/86/343272786.db2.gz IEKDOASSQDQYQM-UHFFFAOYSA-N 0 0 176.175 0.937 10 0 ACAERN Cc1nc2c([nH]1)CCN(C=O)C2 45821162 343272800 /nfs/dbraw/zinc/27/28/00/343272800.db2.gz GWUORTAWKFBUEL-UHFFFAOYSA-N 0 0 165.196 0.233 10 0 ACAERN Cc1[n-][nH]c(=O)c1C[NH+](C)C 45821497 343272817 /nfs/dbraw/zinc/27/28/17/343272817.db2.gz ADRRQCRGJQUXCP-UHFFFAOYSA-N 0 0 155.201 0.073 10 0 ACAERN CC1(C)C[C@H]2CNN=C2C1=O 45821399 343272856 /nfs/dbraw/zinc/27/28/56/343272856.db2.gz DSSSNHOJTXQCHJ-YFKPBYRVSA-N 0 0 152.197 0.561 10 0 ACAERN Cc1nc2ccnc(NN)c2[nH]1 45820952 343272921 /nfs/dbraw/zinc/27/29/21/343272921.db2.gz YEILEDZAJQQCLZ-UHFFFAOYSA-N 0 0 163.184 0.552 10 0 ACAERN Cc1nc2cccc(O)c2[nH]c1=O 45823598 343272946 /nfs/dbraw/zinc/27/29/46/343272946.db2.gz FZQHODXTPANWNB-UHFFFAOYSA-N 0 0 176.175 0.937 10 0 ACAERN CCC(=O)N(CC(=O)OC)C(C)C 47951389 343273727 /nfs/dbraw/zinc/27/37/27/343273727.db2.gz AYTWRIYGFYPBQO-UHFFFAOYSA-N 0 0 187.239 0.806 10 0 ACAERN Cc1ccc(C(=O)NCCO)c(C)n1 48318842 343274192 /nfs/dbraw/zinc/27/41/92/343274192.db2.gz KAOOOQQPNSUICN-UHFFFAOYSA-N 0 0 194.234 0.421 10 0 ACAERN CNC(=O)c1[nH]nc2ccc(N)cc12 48277439 343274230 /nfs/dbraw/zinc/27/42/30/343274230.db2.gz YNAHBAQYMSEIFX-UHFFFAOYSA-N 0 0 190.206 0.505 10 0 ACAERN Cc1csc(=O)n1CCC(N)=O 48521387 343274531 /nfs/dbraw/zinc/27/45/31/343274531.db2.gz FLBNAUQSBHNAGA-UHFFFAOYSA-N 0 0 186.236 0.094 10 0 ACAERN Cc1c(N)c(=O)n(C(C)C)n1C 48611094 343274592 /nfs/dbraw/zinc/27/45/92/343274592.db2.gz DEOTYCYUIIHDKM-UHFFFAOYSA-N 0 0 169.228 0.658 10 0 ACAERN CN1[C@@H](O)Oc2ccccc2[C@H]1O 48547509 343274624 /nfs/dbraw/zinc/27/46/24/343274624.db2.gz FONIODQDCRQSEY-BDAKNGLRSA-N 0 0 181.191 0.278 10 0 ACAERN CN1[C@@H](O)Oc2ccccc2[C@@H]1O 48547510 343274743 /nfs/dbraw/zinc/27/47/43/343274743.db2.gz FONIODQDCRQSEY-IUCAKERBSA-N 0 0 181.191 0.278 10 0 ACAERN Cc1nc(N)nc2c1C(=O)CC2 49474105 343275408 /nfs/dbraw/zinc/27/54/08/343275408.db2.gz BBCOGKVURSSWJH-UHFFFAOYSA-N 0 0 163.180 0.496 10 0 ACAERN Cc1nnc(CNC2CC2)o1 49773070 343276564 /nfs/dbraw/zinc/27/65/64/343276564.db2.gz YCRQASMHMOYOAC-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN CN(C[C@@H](O)CO)c1ccccc1 49805691 343276878 /nfs/dbraw/zinc/27/68/78/343276878.db2.gz MMBOUDKMUKUHPM-SNVBAGLBSA-N 0 0 181.235 0.476 10 0 ACAERN CNC(=O)C(=O)c1ccc(F)cc1 49805662 343277018 /nfs/dbraw/zinc/27/70/18/343277018.db2.gz LMGYHKDLZRSBLT-UHFFFAOYSA-N 0 0 181.166 0.754 10 0 ACAERN OCCN(CCO)c1ccc(F)cc1 49811968 343277308 /nfs/dbraw/zinc/27/73/08/343277308.db2.gz LAERGAQILKQFNJ-UHFFFAOYSA-N 0 0 199.225 0.617 10 0 ACAERN CN(C(N)=O)c1ccccc1N 50014851 343277809 /nfs/dbraw/zinc/27/78/09/343277809.db2.gz AJUAUOSMENXJCX-UHFFFAOYSA-N 0 0 165.196 0.784 10 0 ACAERN CCc1nnc(C(C)(C)O)[nH]1 50039589 343277880 /nfs/dbraw/zinc/27/78/80/343277880.db2.gz ONRSROILTVBKSC-UHFFFAOYSA-N 0 0 155.201 0.595 10 0 ACAERN NC(=O)[C@H]1CCCN1[C@H]1CCCC1=O 50133199 343278668 /nfs/dbraw/zinc/27/86/68/343278668.db2.gz UDMIHOLMUUHTFC-JGVFFNPUSA-N 0 0 196.250 0.058 10 0 ACAERN CNC(=O)CN(C)[C@H]1CCCCC1=O 50133758 343278760 /nfs/dbraw/zinc/27/87/60/343278760.db2.gz RNYOQHHTBISUCH-QMMMGPOBSA-N 0 0 198.266 0.176 10 0 ACAERN NC(=O)[C@H]1CCCN1[C@@H]1CCCC1=O 50133200 343278773 /nfs/dbraw/zinc/27/87/73/343278773.db2.gz UDMIHOLMUUHTFC-HTQZYQBOSA-N 0 0 196.250 0.058 10 0 ACAERN CNC(=O)CN(C)[C@@H]1CCCCC1=O 50133757 343278782 /nfs/dbraw/zinc/27/87/82/343278782.db2.gz RNYOQHHTBISUCH-MRVPVSSYSA-N 0 0 198.266 0.176 10 0 ACAERN CC(=O)[C@H](C)N1CCCC[C@@H]1C(N)=O 50147347 343278794 /nfs/dbraw/zinc/27/87/94/343278794.db2.gz DIZDHBGRJHANFO-IONNQARKSA-N 0 0 198.266 0.304 10 0 ACAERN CC(=O)[C@@H](C)N1CCCC[C@@H]1C(N)=O 50147349 343278872 /nfs/dbraw/zinc/27/88/72/343278872.db2.gz DIZDHBGRJHANFO-VXNVDRBHSA-N 0 0 198.266 0.304 10 0 ACAERN Cc1ccc(N)c(C)c1OCC(N)=O 50123075 343278909 /nfs/dbraw/zinc/27/89/09/343278909.db2.gz LNLADNWNNRZHTN-UHFFFAOYSA-N 0 0 194.234 0.750 10 0 ACAERN CCC(=O)CN1CCOC1=O 50180808 343279202 /nfs/dbraw/zinc/27/92/02/343279202.db2.gz HCYCRPGCUVHUPS-UHFFFAOYSA-N 0 0 157.169 0.418 10 0 ACAERN CCC(=O)CN1CCOC[C@H]1C 50179800 343279217 /nfs/dbraw/zinc/27/92/17/343279217.db2.gz DNTZGYUQAJDFCM-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN CCC(=O)CN1C(=O)C[C@H](C)C1=O 50180984 343279234 /nfs/dbraw/zinc/27/92/34/343279234.db2.gz NUPGJEFGDKAQOW-LURJTMIESA-N 0 0 183.207 0.361 10 0 ACAERN CCC(=O)CN1CCO[C@@H](C)C1 50179684 343279259 /nfs/dbraw/zinc/27/92/59/343279259.db2.gz BGNHKRPWXKLRKM-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN CCC(=O)CN1CCOC[C@@H]1C 50179799 343279264 /nfs/dbraw/zinc/27/92/64/343279264.db2.gz DNTZGYUQAJDFCM-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN CCC(=O)CN1CCN(C)CC1 50179675 343279278 /nfs/dbraw/zinc/27/92/78/343279278.db2.gz QHFRQUNWYWOIIN-UHFFFAOYSA-N 0 0 170.256 0.213 10 0 ACAERN CCC(=O)CN1C(=O)CCC1=O 50180675 343279283 /nfs/dbraw/zinc/27/92/83/343279283.db2.gz UCOWPMGFSGAHNR-UHFFFAOYSA-N 0 0 169.180 0.115 10 0 ACAERN CCC(=O)CN1CCO[C@H](C)C1 50179683 343279292 /nfs/dbraw/zinc/27/92/92/343279292.db2.gz BGNHKRPWXKLRKM-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN CCC(=O)Cn1c(C)cc(C)nc1=O 50180680 343279336 /nfs/dbraw/zinc/27/93/36/343279336.db2.gz IOVZWGFOYSOGRV-UHFFFAOYSA-N 0 0 194.234 0.839 10 0 ACAERN CCC(=O)Cn1cccnc1=O 50180683 343279373 /nfs/dbraw/zinc/27/93/73/343279373.db2.gz AJFFLAIQLAEHLS-UHFFFAOYSA-N 0 0 166.180 0.222 10 0 ACAERN CCC(=O)CN1C(=O)CCCCC1=O 50180920 343279390 /nfs/dbraw/zinc/27/93/90/343279390.db2.gz LROVBHNIDIOYDV-UHFFFAOYSA-N 0 0 197.234 0.895 10 0 ACAERN CCC(=O)CN1CCCC1=O 50180686 343279416 /nfs/dbraw/zinc/27/94/16/343279416.db2.gz ZRVJUEZMVXRRCW-UHFFFAOYSA-N 0 0 155.197 0.588 10 0 ACAERN CCCNC(=O)c1cccnc1N 50201542 343279510 /nfs/dbraw/zinc/27/95/10/343279510.db2.gz ULMRJFNBOZJFIL-UHFFFAOYSA-N 0 0 179.223 0.804 10 0 ACAERN CCC(=O)CSc1nncn1C 50182021 343279631 /nfs/dbraw/zinc/27/96/31/343279631.db2.gz IDHPJYZBJJDWAE-UHFFFAOYSA-N 0 0 185.252 0.886 10 0 ACAERN Cc1cc(C)c(OCC(N)=O)c(N)c1 50226190 343280180 /nfs/dbraw/zinc/28/01/80/343280180.db2.gz APLPVUACRJSBQO-UHFFFAOYSA-N 0 0 194.234 0.750 10 0 ACAERN CCc1n[nH]c(C(=O)NC(C)C)c1N 50306730 343280961 /nfs/dbraw/zinc/28/09/61/343280961.db2.gz KHAOMCFEQDFCNS-UHFFFAOYSA-N 0 0 196.254 0.693 10 0 ACAERN C[C@H](N)c1nnc([C@@H]2CCCO2)o1 50284402 343280976 /nfs/dbraw/zinc/28/09/76/343280976.db2.gz GKJUGZHKGPUMNX-WDSKDSINSA-N 0 0 183.211 0.941 10 0 ACAERN C[C@H](N)c1nnc([C@H]2CCCO2)o1 50284404 343280990 /nfs/dbraw/zinc/28/09/90/343280990.db2.gz GKJUGZHKGPUMNX-NTSWFWBYSA-N 0 0 183.211 0.941 10 0 ACAERN Cc1cccc(-c2nnc(CN)o2)n1 50273209 343281019 /nfs/dbraw/zinc/28/10/19/343281019.db2.gz AMCPIMOLTFAXDU-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN C[C@H]1C[C@@H]1c1nnc(CN)o1 50283460 343281061 /nfs/dbraw/zinc/28/10/61/343281061.db2.gz SMERHGTYHFLRGR-WHFBIAKZSA-N 0 0 153.185 0.652 10 0 ACAERN C[C@H](N)c1nnc([C@H]2CCOC2)o1 50284348 343281089 /nfs/dbraw/zinc/28/10/89/343281089.db2.gz CCTOQHWKWMRWPT-WDSKDSINSA-N 0 0 183.211 0.593 10 0 ACAERN CNC(=O)c1[nH]nc(C(C)C)c1N 50309601 343281512 /nfs/dbraw/zinc/28/15/12/343281512.db2.gz FUWVEJJZEULJIK-UHFFFAOYSA-N 0 0 182.227 0.475 10 0 ACAERN Cc1ncc(CS(N)(=O)=O)s1 50349936 343282101 /nfs/dbraw/zinc/28/21/01/343282101.db2.gz ABHYPBHHSQZMMW-UHFFFAOYSA-N 0 0 192.265 0.240 10 0 ACAERN O=C1NCCC[C@@H]1Nc1cnccn1 50396728 343282673 /nfs/dbraw/zinc/28/26/73/343282673.db2.gz IKNZDYJHXOADPS-ZETCQYMHSA-N 0 0 192.222 0.167 10 0 ACAERN Cc1ccc(OCCO)c(N)n1 50440943 343283025 /nfs/dbraw/zinc/28/30/25/343283025.db2.gz GAJDHEOALFQJKH-UHFFFAOYSA-N 0 0 168.196 0.343 10 0 ACAERN CC[S@](=O)c1ccncc1N 50477870 343283308 /nfs/dbraw/zinc/28/33/08/343283308.db2.gz FCUHEDOBAARIFU-LLVKDONJSA-N 0 0 170.237 0.791 10 0 ACAERN NC(=S)COC1CCC1 50520555 343283385 /nfs/dbraw/zinc/28/33/85/343283385.db2.gz OCZXXAXSFKDREH-UHFFFAOYSA-N 0 0 145.227 0.842 10 0 ACAERN NC(=O)COC1CCC1 50521184 343283548 /nfs/dbraw/zinc/28/35/48/343283548.db2.gz CTQWWTLQPCTEDI-UHFFFAOYSA-N 0 0 129.159 0.041 10 0 ACAERN C[C@@H](O)COC1CCC1 50521332 343283616 /nfs/dbraw/zinc/28/36/16/343283616.db2.gz WLVODLWJRRPUAN-ZCFIWIBFSA-N 0 0 130.187 0.936 10 0 ACAERN C[C@H](O)COC1CCC1 50521331 343283639 /nfs/dbraw/zinc/28/36/39/343283639.db2.gz WLVODLWJRRPUAN-LURJTMIESA-N 0 0 130.187 0.936 10 0 ACAERN CCC(=O)Cc1cnn(C)c1 50541845 343283873 /nfs/dbraw/zinc/28/38/73/343283873.db2.gz YXAXOKPJLYFTGH-UHFFFAOYSA-N 0 0 152.197 0.942 10 0 ACAERN CCn1cc(Cn2ccc(N)n2)cn1 50539849 343283888 /nfs/dbraw/zinc/28/38/88/343283888.db2.gz FIADFIPGZKOZDU-UHFFFAOYSA-N 0 0 191.238 0.730 10 0 ACAERN CCn1cc(C[C@@H](C)O)cn1 50542077 343283900 /nfs/dbraw/zinc/28/39/00/343283900.db2.gz UUPJIVYBVJLVBF-SSDOTTSWSA-N 0 0 154.213 0.826 10 0 ACAERN C[C@H](O)CCc1cnn(C)c1 50543677 343284354 /nfs/dbraw/zinc/28/43/54/343284354.db2.gz VUFHCBUAGLUXAC-ZETCQYMHSA-N 0 0 154.213 0.734 10 0 ACAERN C[C@H](O)[C@H](C)Cc1cnn(C)c1 50543716 343284393 /nfs/dbraw/zinc/28/43/93/343284393.db2.gz SYEZQKXZOHTSDY-SFYZADRCSA-N 0 0 168.240 0.980 10 0 ACAERN C[C@H]1CCCN(S(N)(=O)=O)[C@@H]1C 50566216 343284754 /nfs/dbraw/zinc/28/47/54/343284754.db2.gz ANMXVGVDSLLXOF-NKWVEPMBSA-N 0 0 192.284 0.310 10 0 ACAERN Cn1ccnc1N1CCC[C@H](O)C1 50607085 343285177 /nfs/dbraw/zinc/28/51/77/343285177.db2.gz ZSUOCBOWCPXHGC-QMMMGPOBSA-N 0 0 181.239 0.381 10 0 ACAERN Cn1ccnc1N1CCCC[C@@H]1CO 50607099 343285128 /nfs/dbraw/zinc/28/51/28/343285128.db2.gz YHUDBXIZCOBYRB-SECBINFHSA-N 0 0 195.266 0.771 10 0 ACAERN Cn1ccnc1N1CCC[C@@H]1CO 50607125 343285132 /nfs/dbraw/zinc/28/51/32/343285132.db2.gz VLXLEAOFTKMUHJ-MRVPVSSYSA-N 0 0 181.239 0.381 10 0 ACAERN C[C@H](Nc1[nH+]ccn1C)C(=O)[O-] 50605072 343285162 /nfs/dbraw/zinc/28/51/62/343285162.db2.gz KJXBRMVMRCZRRZ-YFKPBYRVSA-N 0 0 169.184 0.305 10 0 ACAERN COC(=O)[C@H](C)Nc1nccn1C 50605843 343285166 /nfs/dbraw/zinc/28/51/66/343285166.db2.gz KBWZBEOJACIOAL-LURJTMIESA-N 0 0 183.211 0.394 10 0 ACAERN Cc1nn(-c2nccn2C)c(C)c1N 50607154 343285258 /nfs/dbraw/zinc/28/52/58/343285258.db2.gz LWKZOTNVMYAYDM-UHFFFAOYSA-N 0 0 191.238 0.805 10 0 ACAERN CC(C)[C@@H](Nc1[nH+]ccn1C)C(=O)[O-] 50605243 343285302 /nfs/dbraw/zinc/28/53/02/343285302.db2.gz VVCKBOZAUOYOPF-SSDOTTSWSA-N 0 0 197.238 0.941 10 0 ACAERN CC[C@H](Nc1[nH+]ccn1C)C(=O)[O-] 50605077 343285319 /nfs/dbraw/zinc/28/53/19/343285319.db2.gz UKHDRYVYBVFJNH-LURJTMIESA-N 0 0 183.211 0.695 10 0 ACAERN Cn1ccnc1N1CCC(CO)CC1 50607111 343285334 /nfs/dbraw/zinc/28/53/34/343285334.db2.gz NCRQICCFFPDNTR-UHFFFAOYSA-N 0 0 195.266 0.629 10 0 ACAERN CC[C@@H](Nc1[nH+]ccn1C)C(=O)[O-] 50605078 343285386 /nfs/dbraw/zinc/28/53/86/343285386.db2.gz UKHDRYVYBVFJNH-ZCFIWIBFSA-N 0 0 183.211 0.695 10 0 ACAERN COC(=O)[C@@H](C)Nc1nccn1C 50605846 343285406 /nfs/dbraw/zinc/28/54/06/343285406.db2.gz KBWZBEOJACIOAL-ZCFIWIBFSA-N 0 0 183.211 0.394 10 0 ACAERN C=CS(=O)(=O)c1nccn1C 50606759 343285440 /nfs/dbraw/zinc/28/54/40/343285440.db2.gz FGIBVDIQXSWWKH-UHFFFAOYSA-N 0 0 172.209 0.337 10 0 ACAERN Cn1ccnc1N1CCC[C@H]1CO 50607128 343285469 /nfs/dbraw/zinc/28/54/69/343285469.db2.gz VLXLEAOFTKMUHJ-QMMMGPOBSA-N 0 0 181.239 0.381 10 0 ACAERN Cn1ccnc1N1CCCC[C@H]1CO 50607101 343285503 /nfs/dbraw/zinc/28/55/03/343285503.db2.gz YHUDBXIZCOBYRB-VIFPVBQESA-N 0 0 195.266 0.771 10 0 ACAERN CCn1ccnc1-n1ccc(N)n1 50614495 343285588 /nfs/dbraw/zinc/28/55/88/343285588.db2.gz HLZTULNJSDCARX-UHFFFAOYSA-N 0 0 177.211 0.671 10 0 ACAERN CC(C)N(C)Cc1nnsc1N 50792596 343285626 /nfs/dbraw/zinc/28/56/26/343285626.db2.gz NNQBJQVKPSAERK-UHFFFAOYSA-N 0 0 186.284 0.961 10 0 ACAERN CCn1ccnc1N1CCC[C@H](O)C1 50614466 343285682 /nfs/dbraw/zinc/28/56/82/343285682.db2.gz WUFFHVIREVDBCA-VIFPVBQESA-N 0 0 195.266 0.864 10 0 ACAERN CC(C)N(C)C(=O)c1ccc(N)nn1 50698406 343285705 /nfs/dbraw/zinc/28/57/05/343285705.db2.gz CTZZSWBDFAUZAR-UHFFFAOYSA-N 0 0 194.238 0.539 10 0 ACAERN CNc1ccc(C(=O)NC(C)C)nn1 50725022 343285714 /nfs/dbraw/zinc/28/57/14/343285714.db2.gz BPPJNVBIHFXCNL-UHFFFAOYSA-N 0 0 194.238 0.657 10 0 ACAERN CCn1ccnc1N1CCC[C@@H]1CO 50614482 343285734 /nfs/dbraw/zinc/28/57/34/343285734.db2.gz RWIHSXGKPIRCHF-SECBINFHSA-N 0 0 195.266 0.864 10 0 ACAERN CNC(=O)c1ccnc(NC)c1 50725852 343285761 /nfs/dbraw/zinc/28/57/61/343285761.db2.gz GLPSOBCGPUEJKX-UHFFFAOYSA-N 0 0 165.196 0.483 10 0 ACAERN CC(C)NC(=O)c1ccc(N)nn1 50697213 343285798 /nfs/dbraw/zinc/28/57/98/343285798.db2.gz GAQYRVFKHSAVSH-UHFFFAOYSA-N 0 0 180.211 0.197 10 0 ACAERN CCc1nnc([C@@H](C)NC)o1 50618471 343285820 /nfs/dbraw/zinc/28/58/20/343285820.db2.gz KSZODLDCTASASQ-RXMQYKEDSA-N 0 0 155.201 0.912 10 0 ACAERN CC[C@H](C)NC(=O)c1ccc(N)nn1 50697369 343285854 /nfs/dbraw/zinc/28/58/54/343285854.db2.gz KRYOBQPWGBKOLR-LURJTMIESA-N 0 0 194.238 0.587 10 0 ACAERN CNC(=O)c1nc(C(C)C)ncc1N 50697528 343285884 /nfs/dbraw/zinc/28/58/84/343285884.db2.gz OKJRORVEDDCYGQ-UHFFFAOYSA-N 0 0 194.238 0.542 10 0 ACAERN CN(C(=O)c1ccc(N)nn1)C1CC1 50701203 343285897 /nfs/dbraw/zinc/28/58/97/343285897.db2.gz DMKRDDJENGMHPW-UHFFFAOYSA-N 0 0 192.222 0.293 10 0 ACAERN CCCNc1ccc(C(=O)NC)nn1 50725860 343285911 /nfs/dbraw/zinc/28/59/11/343285911.db2.gz XQFSHTPWMJTJHB-UHFFFAOYSA-N 0 0 194.238 0.658 10 0 ACAERN CNC(=O)c1nc(N)ccc1Cl 50697504 343285946 /nfs/dbraw/zinc/28/59/46/343285946.db2.gz SOEMORWNWPGDIZ-UHFFFAOYSA-N 0 0 185.614 0.677 10 0 ACAERN CCn1ccnc1-n1cnc(N)n1 50614497 343285952 /nfs/dbraw/zinc/28/59/52/343285952.db2.gz NCUJZVYYIZXOBF-UHFFFAOYSA-N 0 0 178.199 0.066 10 0 ACAERN CCc1nnc([C@H](C)NC)o1 50618472 343285955 /nfs/dbraw/zinc/28/59/55/343285955.db2.gz KSZODLDCTASASQ-YFKPBYRVSA-N 0 0 155.201 0.912 10 0 ACAERN CCn1ccnc1N1CCC(O)CC1 50614468 343285969 /nfs/dbraw/zinc/28/59/69/343285969.db2.gz DQJSWXRPJUMSLD-UHFFFAOYSA-N 0 0 195.266 0.864 10 0 ACAERN CCCNc1ccc(C(N)=O)nn1 50744552 343285974 /nfs/dbraw/zinc/28/59/74/343285974.db2.gz UUZIVTATSKOWQY-UHFFFAOYSA-N 0 0 180.211 0.397 10 0 ACAERN CNC(=O)c1cnc(N)c(Cl)c1 50697517 343285982 /nfs/dbraw/zinc/28/59/82/343285982.db2.gz MPWALEQEZAJKJA-UHFFFAOYSA-N 0 0 185.614 0.677 10 0 ACAERN CCn1ccnc1-n1cc(N)cn1 50614492 343285995 /nfs/dbraw/zinc/28/59/95/343285995.db2.gz SGWFXEXHLCJRMQ-UHFFFAOYSA-N 0 0 177.211 0.671 10 0 ACAERN CCNC(=O)c1ccc(NCC)nn1 50726024 343286005 /nfs/dbraw/zinc/28/60/05/343286005.db2.gz WFUGVOBTOPRRKM-UHFFFAOYSA-N 0 0 194.238 0.658 10 0 ACAERN CCn1ccnc1N1CCC[C@H]1CO 50614483 343286032 /nfs/dbraw/zinc/28/60/32/343286032.db2.gz RWIHSXGKPIRCHF-VIFPVBQESA-N 0 0 195.266 0.864 10 0 ACAERN CCc1cc(N)nc(COC)n1 50846401 343286086 /nfs/dbraw/zinc/28/60/86/343286086.db2.gz ZABKBBGFTCESCN-UHFFFAOYSA-N 0 0 167.212 0.768 10 0 ACAERN C[C@H]1CCN(Cc2nnsc2N)C1 50814632 343286122 /nfs/dbraw/zinc/28/61/22/343286122.db2.gz MZYYPQIMIXOLHZ-LURJTMIESA-N 0 0 198.295 0.962 10 0 ACAERN Cc1cc(N)nc(-c2cnn(C)c2)n1 50866279 343286247 /nfs/dbraw/zinc/28/62/47/343286247.db2.gz OHPARCOTVCGCNN-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1cc(N)nc(-c2ncccn2)n1 50845128 343286251 /nfs/dbraw/zinc/28/62/51/343286251.db2.gz ZFFXXCYKVVPHRZ-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CCCNc1snnc1CO 50832829 343286316 /nfs/dbraw/zinc/28/63/16/343286316.db2.gz TUBDHCBKWZBZFC-UHFFFAOYSA-N 0 0 173.241 0.852 10 0 ACAERN Cc1cnn(Cc2nnsc2N)c1 50829604 343286334 /nfs/dbraw/zinc/28/63/34/343286334.db2.gz QIWCGORBNORJJB-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1nccn1Cc1nnsc1N 50818389 343286374 /nfs/dbraw/zinc/28/63/74/343286374.db2.gz LFDGZMSXIYNOBD-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1cc(N)nc(-c2cnccn2)n1 50845146 343286383 /nfs/dbraw/zinc/28/63/83/343286383.db2.gz ZDOMEJOLADZBPA-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CN(Cc1nnsc1N)C1CC1 50812657 343286407 /nfs/dbraw/zinc/28/64/07/343286407.db2.gz MMJJDFDBFQUEAK-UHFFFAOYSA-N 0 0 184.268 0.715 10 0 ACAERN NC(=O)[C@H](O)C1CCCC1 50976440 343287016 /nfs/dbraw/zinc/28/70/16/343287016.db2.gz GKKLVUVLFXAFJO-ZCFIWIBFSA-N 0 0 143.186 0.023 10 0 ACAERN Cc1cc(F)ccc1[C@H](O)C(N)=O 50976431 343287028 /nfs/dbraw/zinc/28/70/28/343287028.db2.gz WKHOBRJYYTUPMS-QMMMGPOBSA-N 0 0 183.182 0.653 10 0 ACAERN CC1CCC(O)(C(N)=O)CC1 50976485 343287040 /nfs/dbraw/zinc/28/70/40/343287040.db2.gz POLSQIBATFILAO-UHFFFAOYSA-N 0 0 157.213 0.413 10 0 ACAERN COc1ccc([C@H](O)C(N)=O)cc1C 50976419 343287109 /nfs/dbraw/zinc/28/71/09/343287109.db2.gz HVLBSAFWRRVEJC-VIFPVBQESA-N 0 0 195.218 0.522 10 0 ACAERN NC(=O)[C@@H](O)C1CCCC1 50976437 343287111 /nfs/dbraw/zinc/28/71/11/343287111.db2.gz GKKLVUVLFXAFJO-LURJTMIESA-N 0 0 143.186 0.023 10 0 ACAERN Cc1cc([C@@H](O)C(N)=O)ccc1F 50976428 343287199 /nfs/dbraw/zinc/28/71/99/343287199.db2.gz OZJMRMQKJGMDAE-MRVPVSSYSA-N 0 0 183.182 0.653 10 0 ACAERN Cc1cc(C)cc([C@H](O)C(N)=O)c1 50977633 343287424 /nfs/dbraw/zinc/28/74/24/343287424.db2.gz ARQNDDOTSDBJRY-VIFPVBQESA-N 0 0 179.219 0.822 10 0 ACAERN NC(=O)[C@H](O)c1cccs1 50977525 343287438 /nfs/dbraw/zinc/28/74/38/343287438.db2.gz NTYWHFRNLMJEIS-RXMQYKEDSA-N 0 0 157.194 0.267 10 0 ACAERN Cc1ccc([C@](C)(O)C(N)=O)c(C)c1 50977450 343287441 /nfs/dbraw/zinc/28/74/41/343287441.db2.gz GXKQEYLRGLGZOK-NSHDSACASA-N 0 0 193.246 0.996 10 0 ACAERN C[C@H]1CCCC[C@@]1(O)C(N)=O 50977360 343287446 /nfs/dbraw/zinc/28/74/46/343287446.db2.gz SQDQEBRCEDZUCC-XPUUQOCRSA-N 0 0 157.213 0.413 10 0 ACAERN Cc1cccc([C@@H](O)C(N)=O)c1C 50977608 343287449 /nfs/dbraw/zinc/28/74/49/343287449.db2.gz LXPHSCNJPINHHI-SECBINFHSA-N 0 0 179.219 0.822 10 0 ACAERN CCc1ccc([C@H](O)C(N)=O)cc1 50976852 343287453 /nfs/dbraw/zinc/28/74/53/343287453.db2.gz FYPVWTAUJDYIOR-VIFPVBQESA-N 0 0 179.219 0.768 10 0 ACAERN Cc1ccc([C@@H](O)C(N)=O)cc1C 50977213 343287458 /nfs/dbraw/zinc/28/74/58/343287458.db2.gz BXTJZSRZTXEUSY-SECBINFHSA-N 0 0 179.219 0.822 10 0 ACAERN C[C@@](O)(C(N)=O)c1ccc(O)cc1 50976585 343287462 /nfs/dbraw/zinc/28/74/62/343287462.db2.gz XRJNNSNCTCKIJD-VIFPVBQESA-N 0 0 181.191 0.085 10 0 ACAERN COc1ccccc1[C@@](C)(O)C(N)=O 50976498 343287464 /nfs/dbraw/zinc/28/74/64/343287464.db2.gz PHKXEFZDZFRIDL-SNVBAGLBSA-N 0 0 195.218 0.388 10 0 ACAERN C[C@](O)(C(N)=O)c1cccc(F)c1 50976752 343287466 /nfs/dbraw/zinc/28/74/66/343287466.db2.gz VPLXYBUSBPZHFL-SECBINFHSA-N 0 0 183.182 0.519 10 0 ACAERN Cc1ccc([C@H](O)C(N)=O)cc1 50976991 343287467 /nfs/dbraw/zinc/28/74/67/343287467.db2.gz GIDDESIXRRHAJO-QMMMGPOBSA-N 0 0 165.192 0.514 10 0 ACAERN NC(=O)[C@@]1(O)CCOc2ccccc21 50977306 343287468 /nfs/dbraw/zinc/28/74/68/343287468.db2.gz XBAFJETZAUTJQE-SNVBAGLBSA-N 0 0 193.202 0.142 10 0 ACAERN Cc1ccc(C)c([C@@](C)(O)C(N)=O)c1 50977462 343287470 /nfs/dbraw/zinc/28/74/70/343287470.db2.gz ICKMVRCWRTWGQW-LLVKDONJSA-N 0 0 193.246 0.996 10 0 ACAERN C[C@H]1CCCC[C@]1(O)C(N)=O 50977355 343287473 /nfs/dbraw/zinc/28/74/73/343287473.db2.gz SQDQEBRCEDZUCC-POYBYMJQSA-N 0 0 157.213 0.413 10 0 ACAERN NC(=O)[C@@H](O)c1ccc(F)c(F)c1 50976864 343287475 /nfs/dbraw/zinc/28/74/75/343287475.db2.gz GFMKQFOGCYYAPU-ZETCQYMHSA-N 0 0 187.145 0.484 10 0 ACAERN Cc1ccsc1[C@H](O)C(N)=O 50977539 343287478 /nfs/dbraw/zinc/28/74/78/343287478.db2.gz QHLYRSDOPGWRKB-YFKPBYRVSA-N 0 0 171.221 0.575 10 0 ACAERN CCC(CC)[C@@H](O)C(N)=O 50977597 343287479 /nfs/dbraw/zinc/28/74/79/343287479.db2.gz CDYHQURUQWIJIP-ZCFIWIBFSA-N 0 0 145.202 0.269 10 0 ACAERN C[C@@](O)(C(N)=O)c1cccc(F)c1 50976755 343287484 /nfs/dbraw/zinc/28/74/84/343287484.db2.gz VPLXYBUSBPZHFL-VIFPVBQESA-N 0 0 183.182 0.519 10 0 ACAERN NC(=O)[C@H](O)c1ccc(F)c(F)c1 50976867 343287486 /nfs/dbraw/zinc/28/74/86/343287486.db2.gz GFMKQFOGCYYAPU-SSDOTTSWSA-N 0 0 187.145 0.484 10 0 ACAERN Cc1cc(Cn2ccnc2CO)on1 51003756 343287741 /nfs/dbraw/zinc/28/77/41/343287741.db2.gz CXESZSONTVIFED-UHFFFAOYSA-N 0 0 193.206 0.720 10 0 ACAERN Cc1cc([C@H](O)C(N)=O)c(C)s1 50977671 343287761 /nfs/dbraw/zinc/28/77/61/343287761.db2.gz LIZKXQRKUVPRGT-ZETCQYMHSA-N 0 0 185.248 0.884 10 0 ACAERN Cc1nnc(Cn2ccnc2C=O)o1 51003324 343287769 /nfs/dbraw/zinc/28/77/69/343287769.db2.gz HGZMTTZZOGETLV-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN Cc1nc(Cn2ccnc2CO)no1 51003747 343287779 /nfs/dbraw/zinc/28/77/79/343287779.db2.gz ADEDDWPWDLHTAI-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN O=Cc1nccn1Cc1ccno1 51003310 343287792 /nfs/dbraw/zinc/28/77/92/343287792.db2.gz TUDZZHVVBIYEJF-UHFFFAOYSA-N 0 0 177.163 0.732 10 0 ACAERN Cc1ccc(C)c([C@@H](O)C(N)=O)c1 50977681 343287851 /nfs/dbraw/zinc/28/78/51/343287851.db2.gz SZNNDVDJVKKXQL-SECBINFHSA-N 0 0 179.219 0.822 10 0 ACAERN CCOCCn1ccnc1C=O 51003384 343287883 /nfs/dbraw/zinc/28/78/83/343287883.db2.gz RCZZNHNDXWWMND-UHFFFAOYSA-N 0 0 168.196 0.732 10 0 ACAERN Cc1ccc(C)c([C@H](O)C(N)=O)c1 50977679 343287884 /nfs/dbraw/zinc/28/78/84/343287884.db2.gz SZNNDVDJVKKXQL-VIFPVBQESA-N 0 0 179.219 0.822 10 0 ACAERN CNC(=O)CNc1ncccc1C 51040898 343288179 /nfs/dbraw/zinc/28/81/79/343288179.db2.gz OBHLGGAYLRLEFS-UHFFFAOYSA-N 0 0 179.223 0.548 10 0 ACAERN CNC(=O)CCNc1ncccc1C 51041187 343288198 /nfs/dbraw/zinc/28/81/98/343288198.db2.gz WHSIQOBMPPSHDS-UHFFFAOYSA-N 0 0 193.250 0.938 10 0 ACAERN Cc1cccnc1-n1cnc(N)n1 51041385 343288234 /nfs/dbraw/zinc/28/82/34/343288234.db2.gz BUMLSODSQSSYSI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cccnc1NCCO 51040888 343288290 /nfs/dbraw/zinc/28/82/90/343288290.db2.gz MIFPWNMZCBUQNY-UHFFFAOYSA-N 0 0 152.197 0.794 10 0 ACAERN Cc1cccnc1NCC(=O)N(C)C 51040899 343288394 /nfs/dbraw/zinc/28/83/94/343288394.db2.gz MYGYSJTZUNAZQY-UHFFFAOYSA-N 0 0 193.250 0.890 10 0 ACAERN CNC(=O)[C@H](C)Nc1ncccc1C 51041073 343288404 /nfs/dbraw/zinc/28/84/04/343288404.db2.gz BOVOGRXCELYLKS-QMMMGPOBSA-N 0 0 193.250 0.936 10 0 ACAERN CN(C)C(=O)c1cccc(NN)n1 51093591 343288652 /nfs/dbraw/zinc/28/86/52/343288652.db2.gz OLYKURGEGXWNEQ-UHFFFAOYSA-N 0 0 180.211 0.069 10 0 ACAERN NNc1ccnc(-c2cnccn2)n1 51153531 343288897 /nfs/dbraw/zinc/28/88/97/343288897.db2.gz RTJQYFQEYFBXRB-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN CN(Cc1nnsc1NN)C1CC1 51147237 343288911 /nfs/dbraw/zinc/28/89/11/343288911.db2.gz LYMSQOGXUZEKNC-UHFFFAOYSA-N 0 0 199.283 0.418 10 0 ACAERN CCc1c(C)nc(COC)nc1NN 51152592 343288971 /nfs/dbraw/zinc/28/89/71/343288971.db2.gz JSUSDKRJGNRHMQ-UHFFFAOYSA-N 0 0 196.254 0.779 10 0 ACAERN Cn1cc(-c2nccc(NN)n2)cn1 51169015 343289110 /nfs/dbraw/zinc/28/91/10/343289110.db2.gz OUKYWBWYGHYDNN-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN NNc1ccnc(-c2cccnc2)n1 51153472 343289116 /nfs/dbraw/zinc/28/91/16/343289116.db2.gz VUZXIAQUPDJGTC-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NNc1ccnc(CC(F)(F)F)n1 51153581 343289128 /nfs/dbraw/zinc/28/91/28/343289128.db2.gz COBKWSDCFNEQHD-UHFFFAOYSA-N 0 0 192.144 0.867 10 0 ACAERN COCc1nc(C)c(C)c(NN)n1 51168233 343289201 /nfs/dbraw/zinc/28/92/01/343289201.db2.gz FIQOTWOJJQJZFS-UHFFFAOYSA-N 0 0 182.227 0.525 10 0 ACAERN Cc1cccc(CNC(N)=S)n1 51576003 343290082 /nfs/dbraw/zinc/29/00/82/343290082.db2.gz DWZDZWRLLFCCKP-UHFFFAOYSA-N 0 0 181.264 0.723 10 0 ACAERN Cc1cccc(CNC(=S)NN)n1 51577005 343290169 /nfs/dbraw/zinc/29/01/69/343290169.db2.gz OMBXDLPMPLWISV-UHFFFAOYSA-N 0 0 196.279 0.228 10 0 ACAERN CC[C@H](C)CN1CCNCC1=O 51666571 343291459 /nfs/dbraw/zinc/29/14/59/343291459.db2.gz ROZGYAVWPKKZFV-QMMMGPOBSA-N 0 0 170.256 0.464 10 0 ACAERN Cc1nc([C@@H]2CCOC2)[nH]c(=O)c1C 51691274 343291616 /nfs/dbraw/zinc/29/16/16/343291616.db2.gz XWVNOYUDWSJOKY-MRVPVSSYSA-N 0 0 194.234 0.891 10 0 ACAERN Cc1nc([C@H]2CCOC2)[nH]c(=O)c1C 51691276 343291629 /nfs/dbraw/zinc/29/16/29/343291629.db2.gz XWVNOYUDWSJOKY-QMMMGPOBSA-N 0 0 194.234 0.891 10 0 ACAERN CCc1cc(=O)[nH]c([C@H]2CCOC2)n1 51691256 343291632 /nfs/dbraw/zinc/29/16/32/343291632.db2.gz NGYWOJAFBRXZPT-ZETCQYMHSA-N 0 0 194.234 0.836 10 0 ACAERN O=[N+]([O-])/C=C/[C@@H]1CCOC1 51691496 343291663 /nfs/dbraw/zinc/29/16/63/343291663.db2.gz SGBDLWHEMFAWDA-OFRQFNDLSA-N 0 0 143.142 0.813 10 0 ACAERN O=[N+]([O-])/C=C/[C@H]1CCOC1 51691497 343291666 /nfs/dbraw/zinc/29/16/66/343291666.db2.gz SGBDLWHEMFAWDA-VWYTZYABSA-N 0 0 143.142 0.813 10 0 ACAERN Cc1cc(=O)[nH]c([C@@H]2CCOC2)n1 51691251 343291743 /nfs/dbraw/zinc/29/17/43/343291743.db2.gz IFEZFHPEHZIZER-SSDOTTSWSA-N 0 0 180.207 0.582 10 0 ACAERN Cc1cc(N)nc([C@@H]2CCOC2)n1 51691677 343291783 /nfs/dbraw/zinc/29/17/83/343291783.db2.gz ZWBLTKCUHLLGSW-SSDOTTSWSA-N 0 0 179.223 0.871 10 0 ACAERN Cc1cc(=O)[nH]c([C@H]2CCOC2)n1 51691252 343291825 /nfs/dbraw/zinc/29/18/25/343291825.db2.gz IFEZFHPEHZIZER-ZETCQYMHSA-N 0 0 180.207 0.582 10 0 ACAERN Cc1cc(N)nc([C@H]2CCOC2)n1 51691679 343291949 /nfs/dbraw/zinc/29/19/49/343291949.db2.gz ZWBLTKCUHLLGSW-ZETCQYMHSA-N 0 0 179.223 0.871 10 0 ACAERN CCc1ccc(CNN)o1 51726074 343292104 /nfs/dbraw/zinc/29/21/04/343292104.db2.gz ODJQAGZXSHTHFC-UHFFFAOYSA-N 0 0 140.186 0.805 10 0 ACAERN C[C@H]1CCN(S(N)(=O)=O)[C@H](C)C1 51734207 343292518 /nfs/dbraw/zinc/29/25/18/343292518.db2.gz YGISUGCOXYAUEL-NKWVEPMBSA-N 0 0 192.284 0.310 10 0 ACAERN C[C@@H]1CCN(S(N)(=O)=O)[C@H](C)C1 51734206 343292718 /nfs/dbraw/zinc/29/27/18/343292718.db2.gz YGISUGCOXYAUEL-RNFRBKRXSA-N 0 0 192.284 0.310 10 0 ACAERN Cc1cccnc1-c1nc(N)n[nH]1 51793778 343293524 /nfs/dbraw/zinc/29/35/24/343293524.db2.gz XIQCXNGOSZEMNM-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1nn(C)c(N(C)C[C@H](C)O)c1N 51819836 343293986 /nfs/dbraw/zinc/29/39/86/343293986.db2.gz ZRKVDFLSKBGPHL-LURJTMIESA-N 0 0 198.270 0.128 10 0 ACAERN Cc1cccnc1-c1nnc(CN)o1 51813789 343294035 /nfs/dbraw/zinc/29/40/35/343294035.db2.gz MGYRXRSMMROTLN-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN C[C@H](O)CN(C)c1ccncn1 51821165 343294153 /nfs/dbraw/zinc/29/41/53/343294153.db2.gz JTASKYTVGAQKIB-ZETCQYMHSA-N 0 0 167.212 0.294 10 0 ACAERN C[C@H]1C[N@H+](C/C=C/C(=O)[O-])C[C@@H](C)O1 51859349 343294582 /nfs/dbraw/zinc/29/45/82/343294582.db2.gz NFGKVFNRSUEWPV-WTSWQZHKSA-N 0 0 199.250 0.736 10 0 ACAERN OC[C@H]1CCN(CC(F)F)C1 51886791 343294838 /nfs/dbraw/zinc/29/48/38/343294838.db2.gz HBJUMKGOIISMBX-LURJTMIESA-N 0 0 165.183 0.566 10 0 ACAERN OC[C@H]1CCN(c2ccncn2)C1 51886523 343295234 /nfs/dbraw/zinc/29/52/34/343295234.db2.gz FHOMWGLSPDTFKB-QMMMGPOBSA-N 0 0 179.223 0.295 10 0 ACAERN C[C@@]1(c2ccccc2)NCCNC1=O 51924616 343295582 /nfs/dbraw/zinc/29/55/82/343295582.db2.gz RGIMHSYGBHHKDJ-NSHDSACASA-N 0 0 190.246 0.621 10 0 ACAERN Cc1ccc([C@@H]2NCCNC2=O)s1 51925351 343296051 /nfs/dbraw/zinc/29/60/51/343296051.db2.gz NTLBXKIQSRPGSO-QMMMGPOBSA-N 0 0 196.275 0.817 10 0 ACAERN Cc1ncn(CC(N)=S)c1C 51927048 343296123 /nfs/dbraw/zinc/29/61/23/343296123.db2.gz BSKCACREQNFDAC-UHFFFAOYSA-N 0 0 169.253 0.786 10 0 ACAERN Cc1ccsc1[C@H]1NCCNC1=O 51925313 343296213 /nfs/dbraw/zinc/29/62/13/343296213.db2.gz UKLGEUGQYAZLSM-SSDOTTSWSA-N 0 0 196.275 0.817 10 0 ACAERN C[C@]1(c2ccncc2)NCCNC1=O 51924703 343296248 /nfs/dbraw/zinc/29/62/48/343296248.db2.gz PEAPOIRSTITZON-SNVBAGLBSA-N 0 0 191.234 0.016 10 0 ACAERN Cc1ncn([C@@H]2COCC[C@@H]2O)c1C 51927989 343296416 /nfs/dbraw/zinc/29/64/16/343296416.db2.gz UMLWOAKTCUYWFU-ZJUUUORDSA-N 0 0 196.250 0.822 10 0 ACAERN Cc1n[nH]c2c1CC(=O)CC2 51943245 343296478 /nfs/dbraw/zinc/29/64/78/343296478.db2.gz MLQWJFPLOCALPT-UHFFFAOYSA-N 0 0 150.181 0.776 10 0 ACAERN Cc1ncn([C@H]2COCC[C@H]2O)c1C 51927992 343296492 /nfs/dbraw/zinc/29/64/92/343296492.db2.gz UMLWOAKTCUYWFU-VHSXEESVSA-N 0 0 196.250 0.822 10 0 ACAERN CCC(=O)N[C@@H]1CCCC[C@@H]1O 51989372 343297223 /nfs/dbraw/zinc/29/72/23/343297223.db2.gz BWWHBTVEFCWPFP-SFYZADRCSA-N 0 0 171.240 0.816 10 0 ACAERN CCC(=O)N[C@H]1CCCC[C@H]1O 51989377 343297266 /nfs/dbraw/zinc/29/72/66/343297266.db2.gz BWWHBTVEFCWPFP-JGVFFNPUSA-N 0 0 171.240 0.816 10 0 ACAERN C/C=C/C(=O)N[C@H]1CCCC[C@H]1O 51990745 343297293 /nfs/dbraw/zinc/29/72/93/343297293.db2.gz REVQQRKHLVTLGO-DMJFMDCBSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@H](Oc1ccc(F)cc1N)C(N)=O 52064897 343299672 /nfs/dbraw/zinc/29/96/72/343299672.db2.gz DKXXUUBXMQUKGT-YFKPBYRVSA-N 0 0 198.197 0.661 10 0 ACAERN C[C@H](Nc1cc(F)ccc1N)C(N)=O 52120351 343300222 /nfs/dbraw/zinc/30/02/22/343300222.db2.gz SEIUYIAZSRMOQV-YFKPBYRVSA-N 0 0 197.213 0.694 10 0 ACAERN CN(CCO)c1cc(F)ccc1N 52119960 343300279 /nfs/dbraw/zinc/30/02/79/343300279.db2.gz IWJUBQJLSNHULK-UHFFFAOYSA-N 0 0 184.214 0.836 10 0 ACAERN CNC(=O)CNc1cc(F)ccc1N 52120110 343300430 /nfs/dbraw/zinc/30/04/30/343300430.db2.gz NPGYVZWACRWYGG-UHFFFAOYSA-N 0 0 197.213 0.566 10 0 ACAERN CC(C)[NH2+]C1(C(=O)[O-])CCC1 52140249 343301400 /nfs/dbraw/zinc/30/14/00/343301400.db2.gz HJKQMIHCVZXBJQ-UHFFFAOYSA-N 0 0 157.213 0.992 10 0 ACAERN C[NH+](C)[C@H](C(=O)[O-])C1CCOCC1 52179592 343301726 /nfs/dbraw/zinc/30/17/26/343301726.db2.gz HCSNATYBLBPPMR-QMMMGPOBSA-N 0 0 187.239 0.428 10 0 ACAERN CCOC(=O)[C@@H](O)C1CCOCC1 52179793 343301878 /nfs/dbraw/zinc/30/18/78/343301878.db2.gz CCAABMIMAAIRFJ-QMMMGPOBSA-N 0 0 188.223 0.337 10 0 ACAERN CCOC(=O)[C@H](O)C1CCOCC1 52179791 343301944 /nfs/dbraw/zinc/30/19/44/343301944.db2.gz CCAABMIMAAIRFJ-MRVPVSSYSA-N 0 0 188.223 0.337 10 0 ACAERN CC(C)n1cc(CCO)nn1 52223096 343302593 /nfs/dbraw/zinc/30/25/93/343302593.db2.gz FSENTLZIQJKLQN-UHFFFAOYSA-N 0 0 155.201 0.394 10 0 ACAERN OCc1cn(Cc2ccccn2)nn1 52221661 343302674 /nfs/dbraw/zinc/30/26/74/343302674.db2.gz NMXSSMOLPRBMQC-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN OCc1cn(Cc2ccncc2)nn1 52221623 343302705 /nfs/dbraw/zinc/30/27/05/343302705.db2.gz PXGHYHAXIULJHQ-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cc(N)cn1C 52268366 343302914 /nfs/dbraw/zinc/30/29/14/343302914.db2.gz KAHBSJMGHWKANN-XPUUQOCRSA-N 0 0 193.250 0.746 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@@H]2C[C@@H]2C)c1N 52268469 343302927 /nfs/dbraw/zinc/30/29/27/343302927.db2.gz NEIJHVUZXGEEJK-UJURSFKZSA-N 0 0 194.238 0.439 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@H]2C[C@@H]2C)c1N 52268473 343302943 /nfs/dbraw/zinc/30/29/43/343302943.db2.gz NEIJHVUZXGEEJK-NJGYIYPDSA-N 0 0 194.238 0.439 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cc(N)cn1C 52268371 343302945 /nfs/dbraw/zinc/30/29/45/343302945.db2.gz KAHBSJMGHWKANN-POYBYMJQSA-N 0 0 193.250 0.746 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@@H]2C[C@H]2C)c1N 52268474 343302973 /nfs/dbraw/zinc/30/29/73/343302973.db2.gz NEIJHVUZXGEEJK-INEUFUBQSA-N 0 0 194.238 0.439 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cc(N)c[nH]1 52268332 343303014 /nfs/dbraw/zinc/30/30/14/343303014.db2.gz MBOASHZIDYUVJT-FSPLSTOPSA-N 0 0 179.223 0.735 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@H]2C[C@H]2C)c1N 52268478 343303104 /nfs/dbraw/zinc/30/31/04/343303104.db2.gz NEIJHVUZXGEEJK-XINAWCOVSA-N 0 0 194.238 0.439 10 0 ACAERN C[C@H]([NH2+][C@@H]1C[C@H]1C)C(=O)[O-] 52276943 343303886 /nfs/dbraw/zinc/30/38/86/343303886.db2.gz APSMAUOVRCWKLL-NGJCXOISSA-N 0 0 143.186 0.458 10 0 ACAERN C[C@H]1C[C@@H]1N1CCC(=O)C1=O 52288694 343304235 /nfs/dbraw/zinc/30/42/35/343304235.db2.gz VISMZQLUEVHSQR-WDSKDSINSA-N 0 0 153.181 0.196 10 0 ACAERN C[C@H]1C[C@H]1N1CCC(=O)C1 52288676 343304226 /nfs/dbraw/zinc/30/42/26/343304226.db2.gz OQDJTEWCEZPZFG-POYBYMJQSA-N 0 0 139.198 0.670 10 0 ACAERN C[C@H]1C[C@@H]1NC(N)=O 52278801 343304264 /nfs/dbraw/zinc/30/42/64/343304264.db2.gz DEQVVJXPFXGTRV-IMJSIDKUSA-N 0 0 114.148 0.063 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cncc2nnnn12 52290782 343304540 /nfs/dbraw/zinc/30/45/40/343304540.db2.gz CJHUXNVHVHUKQM-PHDIDXHHSA-N 0 0 190.210 0.340 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cncc2nnnn12 52290779 343304683 /nfs/dbraw/zinc/30/46/83/343304683.db2.gz CJHUXNVHVHUKQM-WDSKDSINSA-N 0 0 190.210 0.340 10 0 ACAERN C[C@H]1C[C@@H]1N1C(=O)C=CC1=O 52289946 343304704 /nfs/dbraw/zinc/30/47/04/343304704.db2.gz HVFJZPGVQCBFAE-WDSKDSINSA-N 0 0 151.165 0.320 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)CC(N)=S 52292246 343304883 /nfs/dbraw/zinc/30/48/83/343304883.db2.gz NBMNUXHMRKMBBS-CRCLSJGQSA-N 0 0 172.253 0.187 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CC(N)=S 52292243 343304920 /nfs/dbraw/zinc/30/49/20/343304920.db2.gz NBMNUXHMRKMBBS-RFZPGFLSSA-N 0 0 172.253 0.187 10 0 ACAERN C[C@H](C(=O)N[C@@H]1C[C@H]1C)C(N)=S 52292343 343304958 /nfs/dbraw/zinc/30/49/58/343304958.db2.gz XFJHZVUAWUETCX-NGJCXOISSA-N 0 0 186.280 0.433 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)CC(N)=S 52292241 343305016 /nfs/dbraw/zinc/30/50/16/343305016.db2.gz NBMNUXHMRKMBBS-WHFBIAKZSA-N 0 0 172.253 0.187 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)[C@@H](C)C(N)=S 52292341 343305048 /nfs/dbraw/zinc/30/50/48/343305048.db2.gz XFJHZVUAWUETCX-ZLUOBGJFSA-N 0 0 186.280 0.433 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)n1ccnc1 52295725 343305132 /nfs/dbraw/zinc/30/51/32/343305132.db2.gz BTMTZORZZHWVFP-BQBZGAKWSA-N 0 0 165.196 0.849 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)n1ccnc1 52295728 343305164 /nfs/dbraw/zinc/30/51/64/343305164.db2.gz BTMTZORZZHWVFP-RNFRBKRXSA-N 0 0 165.196 0.849 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)n1ccnc1 52295724 343305259 /nfs/dbraw/zinc/30/52/59/343305259.db2.gz BTMTZORZZHWVFP-RQJHMYQMSA-N 0 0 165.196 0.849 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ccc(N)nn1 52302830 343305550 /nfs/dbraw/zinc/30/55/50/343305550.db2.gz BDXFPYISUDTXOU-CAHLUQPWSA-N 0 0 192.222 0.197 10 0 ACAERN Cc1cc(SCC(N)=O)n(C)n1 52311710 343305597 /nfs/dbraw/zinc/30/55/97/343305597.db2.gz 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/nfs/dbraw/zinc/30/64/74/343306474.db2.gz YBQNJLYBRYMVPD-UHFFFAOYSA-N 0 0 141.174 0.850 10 0 ACAERN Nc1nc(CC(F)(F)F)no1 52708823 343306484 /nfs/dbraw/zinc/30/64/84/343306484.db2.gz PEKNSQLHKYDYJP-UHFFFAOYSA-N 0 0 167.090 0.757 10 0 ACAERN CC(C)(C)[C@H](O)CS(C)(=O)=O 52788709 343306921 /nfs/dbraw/zinc/30/69/21/343306921.db2.gz IODIENBMMYCZAE-ZCFIWIBFSA-N 0 0 180.269 0.438 10 0 ACAERN CCC(N)(CC)S(C)(=O)=O 52788961 343306969 /nfs/dbraw/zinc/30/69/69/343306969.db2.gz WVJSYZYBBCCHTI-UHFFFAOYSA-N 0 0 165.258 0.506 10 0 ACAERN COCC[C@H](N)C(=O)OC(C)(C)C 52786581 343307062 /nfs/dbraw/zinc/30/70/62/343307062.db2.gz WJLDSEGXLTUEPU-ZETCQYMHSA-N 0 0 189.255 0.692 10 0 ACAERN CC[C@H](CO)Nc1cccnn1 52816009 343307281 /nfs/dbraw/zinc/30/72/81/343307281.db2.gz OMPAXBYFFIVFEP-SSDOTTSWSA-N 0 0 167.212 0.659 10 0 ACAERN CCn1cc(-c2ccnc(N)n2)cn1 52811989 343307394 /nfs/dbraw/zinc/30/73/94/343307394.db2.gz JDPWRHCLKLPTCI-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN O=C1CCN(c2cccnn2)CC1 52815733 343307466 /nfs/dbraw/zinc/30/74/66/343307466.db2.gz XPGJWGJIDWGNKW-UHFFFAOYSA-N 0 0 177.207 0.646 10 0 ACAERN Cc1cc(NCCO)nc(Cl)n1 52814217 343307504 /nfs/dbraw/zinc/30/75/04/343307504.db2.gz NBNZWCZTUJBKPB-UHFFFAOYSA-N 0 0 187.630 0.843 10 0 ACAERN COCCCNc1cccnn1 52815973 343307513 /nfs/dbraw/zinc/30/75/13/343307513.db2.gz YNAQBRLWHAQFJP-UHFFFAOYSA-N 0 0 167.212 0.925 10 0 ACAERN COc1ccc(NC#N)cn1 52831999 343307793 /nfs/dbraw/zinc/30/77/93/343307793.db2.gz QZTINRHVGRWPID-UHFFFAOYSA-N 0 0 149.153 0.983 10 0 ACAERN COCCOCCNc1cccnn1 52831308 343307669 /nfs/dbraw/zinc/30/76/69/343307669.db2.gz XBEKGSVDFSNHTM-UHFFFAOYSA-N 0 0 197.238 0.552 10 0 ACAERN OC[C@@H]1CCCN(c2cccnn2)C1 52831733 343307676 /nfs/dbraw/zinc/30/76/76/343307676.db2.gz OWUYNJXIWDLGAE-SECBINFHSA-N 0 0 193.250 0.685 10 0 ACAERN CCCN(CCO)c1cccnn1 52831751 343307679 /nfs/dbraw/zinc/30/76/79/343307679.db2.gz NOSGZPXWUIRWHK-UHFFFAOYSA-N 0 0 181.239 0.685 10 0 ACAERN OCCSc1cccnn1 52831480 343307688 /nfs/dbraw/zinc/30/76/88/343307688.db2.gz JNOXRVBHQOGHSK-UHFFFAOYSA-N 0 0 156.210 0.561 10 0 ACAERN OC[C@H]1CCN(c2cccnn2)C1 52831770 343307691 /nfs/dbraw/zinc/30/76/91/343307691.db2.gz MIVOYRURTLYMQU-QMMMGPOBSA-N 0 0 179.223 0.295 10 0 ACAERN O[C@@H]1CCCN(c2cccnn2)C1 52831720 343307701 /nfs/dbraw/zinc/30/77/01/343307701.db2.gz SKRUFRJUGIIOAR-MRVPVSSYSA-N 0 0 179.223 0.438 10 0 ACAERN N#CNCc1ccccn1 52832207 343307730 /nfs/dbraw/zinc/30/77/30/343307730.db2.gz XLZQIZLFPHIEJM-UHFFFAOYSA-N 0 0 133.154 0.652 10 0 ACAERN OC[C@@H]1CCN(c2cccnn2)C1 52831772 343307733 /nfs/dbraw/zinc/30/77/33/343307733.db2.gz MIVOYRURTLYMQU-MRVPVSSYSA-N 0 0 179.223 0.295 10 0 ACAERN OCC1CCN(c2cccnn2)CC1 52831737 343307739 /nfs/dbraw/zinc/30/77/39/343307739.db2.gz KVRABOCYDRAPSO-UHFFFAOYSA-N 0 0 193.250 0.685 10 0 ACAERN CC(C)CNC#N 52832006 343307761 /nfs/dbraw/zinc/30/77/61/343307761.db2.gz OMGNVIJEQKWIHI-UHFFFAOYSA-N 0 0 98.149 0.713 10 0 ACAERN C[C@H](Nc1cccnn1)C(=O)N(C)C 52831110 343307765 /nfs/dbraw/zinc/30/77/65/343307765.db2.gz 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ACAERN COC[C@H](C)NC#N 52832052 343307862 /nfs/dbraw/zinc/30/78/62/343307862.db2.gz BVVFPJUVFJQTBX-YFKPBYRVSA-N 0 0 114.148 0.092 10 0 ACAERN C[C@H](O)CN(C)c1cccnn1 52831767 343307866 /nfs/dbraw/zinc/30/78/66/343307866.db2.gz KTZJYFSWMSXZCZ-ZETCQYMHSA-N 0 0 167.212 0.294 10 0 ACAERN CS(=O)(=O)c1ccc(NC#N)cc1 52832158 343307874 /nfs/dbraw/zinc/30/78/74/343307874.db2.gz FCFFLSWYSDVVRI-UHFFFAOYSA-N 0 0 196.231 0.983 10 0 ACAERN OC[C@@H]1CCCN1c1cccnn1 52831750 343307885 /nfs/dbraw/zinc/30/78/85/343307885.db2.gz HAMUORPSFSCZKB-QMMMGPOBSA-N 0 0 179.223 0.438 10 0 ACAERN OC[C@H]1CCCN(c2cccnn2)C1 52831731 343307908 /nfs/dbraw/zinc/30/79/08/343307908.db2.gz OWUYNJXIWDLGAE-VIFPVBQESA-N 0 0 193.250 0.685 10 0 ACAERN C[C@H](NC#N)[C@H]1CCCO1 52832393 343308085 /nfs/dbraw/zinc/30/80/85/343308085.db2.gz QROXYHBIPLYGSQ-NKWVEPMBSA-N 0 0 140.186 0.625 10 0 ACAERN COc1ncccc1CNC#N 52832459 343308088 /nfs/dbraw/zinc/30/80/88/343308088.db2.gz JSTUUOFABPMNRT-UHFFFAOYSA-N 0 0 163.180 0.661 10 0 ACAERN N#CNCCc1ccco1 52832551 343308092 /nfs/dbraw/zinc/30/80/92/343308092.db2.gz JRFBNGPGUHCVMA-UHFFFAOYSA-N 0 0 136.154 0.893 10 0 ACAERN N#CNCC1CCC1 52832320 343308101 /nfs/dbraw/zinc/30/81/01/343308101.db2.gz NWATWFRZPVPNJU-UHFFFAOYSA-N 0 0 110.160 0.857 10 0 ACAERN C[C@H](NC#N)[C@@H]1CCCO1 52832389 343308103 /nfs/dbraw/zinc/30/81/03/343308103.db2.gz QROXYHBIPLYGSQ-BQBZGAKWSA-N 0 0 140.186 0.625 10 0 ACAERN N#CNC[C@H]1CCCO1 52832230 343308117 /nfs/dbraw/zinc/30/81/17/343308117.db2.gz GKAXCNSMNQNKII-ZCFIWIBFSA-N 0 0 126.159 0.236 10 0 ACAERN C[C@@H](NC#N)[C@H]1CCCO1 52832394 343308120 /nfs/dbraw/zinc/30/81/20/343308120.db2.gz QROXYHBIPLYGSQ-RNFRBKRXSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H](NC#N)C1CC1 52832385 343308137 /nfs/dbraw/zinc/30/81/37/343308137.db2.gz IBYODVMQYOWSTQ-YFKPBYRVSA-N 0 0 110.160 0.856 10 0 ACAERN N#CNC1CCOCC1 52832435 343308145 /nfs/dbraw/zinc/30/81/45/343308145.db2.gz UUHHETSFWGMLDF-UHFFFAOYSA-N 0 0 126.159 0.236 10 0 ACAERN N#CNC[C@@H]1CCCO1 52832232 343308159 /nfs/dbraw/zinc/30/81/59/343308159.db2.gz GKAXCNSMNQNKII-LURJTMIESA-N 0 0 126.159 0.236 10 0 ACAERN C[C@@H](NC#N)[C@@H]1CCCO1 52832391 343308161 /nfs/dbraw/zinc/30/81/61/343308161.db2.gz QROXYHBIPLYGSQ-RQJHMYQMSA-N 0 0 140.186 0.625 10 0 ACAERN N#CNC[C@@H]1CCCOC1 52832547 343308162 /nfs/dbraw/zinc/30/81/62/343308162.db2.gz GAALYUNGUIBLLO-ZETCQYMHSA-N 0 0 140.186 0.484 10 0 ACAERN N#CNC[C@@H]1CCOC1 52832574 343308342 /nfs/dbraw/zinc/30/83/42/343308342.db2.gz QRZIDIKHBJMUBZ-LURJTMIESA-N 0 0 126.159 0.094 10 0 ACAERN C[C@@H](Cn1ccnc1)NC#N 52832738 343308358 /nfs/dbraw/zinc/30/83/58/343308358.db2.gz WNEQNXFOAFSNHJ-ZETCQYMHSA-N 0 0 150.185 0.342 10 0 ACAERN C[C@H](Cn1ccnc1)NC#N 52832740 343308368 /nfs/dbraw/zinc/30/83/68/343308368.db2.gz WNEQNXFOAFSNHJ-SSDOTTSWSA-N 0 0 150.185 0.342 10 0 ACAERN N#CNCC[C@@H]1CCCO1 52832580 343308454 /nfs/dbraw/zinc/30/84/54/343308454.db2.gz MTUACYJHAVPVBR-ZETCQYMHSA-N 0 0 140.186 0.626 10 0 ACAERN N#CNC1CCC(C(N)=O)CC1 52832562 343308507 /nfs/dbraw/zinc/30/85/07/343308507.db2.gz ACHLTFCARXQRHE-UHFFFAOYSA-N 0 0 167.212 0.101 10 0 ACAERN N#CNCc1cccc2c1OCO2 52832608 343308518 /nfs/dbraw/zinc/30/85/18/343308518.db2.gz OXHAMIWYMNXKNE-UHFFFAOYSA-N 0 0 176.175 0.986 10 0 ACAERN N#CN[C@@H]1CCCC[C@H]1O 52833036 343308672 /nfs/dbraw/zinc/30/86/72/343308672.db2.gz LRINJFXPFJFDEJ-RNFRBKRXSA-N 0 0 140.186 0.361 10 0 ACAERN CO[C@@H]1CCC[C@H]1NC#N 52832976 343308622 /nfs/dbraw/zinc/30/86/22/343308622.db2.gz QMZZDQBLPVSTOJ-RNFRBKRXSA-N 0 0 140.186 0.625 10 0 ACAERN CC1(C)C[C@@H]1NC#N 52832939 343308647 /nfs/dbraw/zinc/30/86/47/343308647.db2.gz JKLGULKCOISMJG-YFKPBYRVSA-N 0 0 110.160 0.856 10 0 ACAERN CO[C@H]1CCC[C@@H]1NC#N 52832974 343308664 /nfs/dbraw/zinc/30/86/64/343308664.db2.gz QMZZDQBLPVSTOJ-BQBZGAKWSA-N 0 0 140.186 0.625 10 0 ACAERN Cn1ccnc1CCNC#N 52832943 343308695 /nfs/dbraw/zinc/30/86/95/343308695.db2.gz JICFLYHQKJHFRP-UHFFFAOYSA-N 0 0 150.185 0.033 10 0 ACAERN Cc1cc(CNC#N)on1 52832917 343308714 /nfs/dbraw/zinc/30/87/14/343308714.db2.gz XTPUCHQYJBOQSQ-UHFFFAOYSA-N 0 0 137.142 0.554 10 0 ACAERN CO[C@H]1CCC[C@H]1NC#N 52832978 343308731 /nfs/dbraw/zinc/30/87/31/343308731.db2.gz QMZZDQBLPVSTOJ-RQJHMYQMSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1C[C@@H]1NC#N 52833050 343308776 /nfs/dbraw/zinc/30/87/76/343308776.db2.gz DYBWPGVIIUATQW-WHFBIAKZSA-N 0 0 96.133 0.465 10 0 ACAERN C[C@H]1C[C@H]1NC#N 52833053 343308797 /nfs/dbraw/zinc/30/87/97/343308797.db2.gz DYBWPGVIIUATQW-CRCLSJGQSA-N 0 0 96.133 0.465 10 0 ACAERN N#CNC[C@H]1CCCCO1 52832847 343308809 /nfs/dbraw/zinc/30/88/09/343308809.db2.gz XDFFQAYBTYPAIM-SSDOTTSWSA-N 0 0 140.186 0.626 10 0 ACAERN N#CN[C@H]1CCCC[C@@H]1O 52833038 343308819 /nfs/dbraw/zinc/30/88/19/343308819.db2.gz LRINJFXPFJFDEJ-BQBZGAKWSA-N 0 0 140.186 0.361 10 0 ACAERN Cc1cc(CNC#N)no1 52832905 343308841 /nfs/dbraw/zinc/30/88/41/343308841.db2.gz XIEAWLARKMJIOU-UHFFFAOYSA-N 0 0 137.142 0.554 10 0 ACAERN N#CN[C@H]1CCCC[C@H]1O 52833040 343308858 /nfs/dbraw/zinc/30/88/58/343308858.db2.gz LRINJFXPFJFDEJ-NKWVEPMBSA-N 0 0 140.186 0.361 10 0 ACAERN C[C@@H]1C[C@@H]1NC#N 52833047 343308871 /nfs/dbraw/zinc/30/88/71/343308871.db2.gz DYBWPGVIIUATQW-UHNVWZDZSA-N 0 0 96.133 0.465 10 0 ACAERN CC1(C)C[C@H]1NC#N 52832941 343308897 /nfs/dbraw/zinc/30/88/97/343308897.db2.gz JKLGULKCOISMJG-RXMQYKEDSA-N 0 0 110.160 0.856 10 0 ACAERN N#CNC[C@@H]1CCCCO1 52832845 343308909 /nfs/dbraw/zinc/30/89/09/343308909.db2.gz XDFFQAYBTYPAIM-ZETCQYMHSA-N 0 0 140.186 0.626 10 0 ACAERN COC[C@@H](C)CNC#N 52832954 343308913 /nfs/dbraw/zinc/30/89/13/343308913.db2.gz JCKQMOMLAVENNW-LURJTMIESA-N 0 0 128.175 0.340 10 0 ACAERN N#CNC1CCC1 52833045 343308914 /nfs/dbraw/zinc/30/89/14/343308914.db2.gz JMVDQSHFBQGJGI-UHFFFAOYSA-N 0 0 96.133 0.610 10 0 ACAERN CO[C@@H]1CCC[C@@H]1NC#N 52832972 343308922 /nfs/dbraw/zinc/30/89/22/343308922.db2.gz QMZZDQBLPVSTOJ-NKWVEPMBSA-N 0 0 140.186 0.625 10 0 ACAERN CC(C)Cc1ncn(N)c1N 52837988 343310493 /nfs/dbraw/zinc/31/04/93/343310493.db2.gz BBTBWPFNGWMLFR-UHFFFAOYSA-N 0 0 154.217 0.378 10 0 ACAERN CC(C)c1ncn(N)c1N 52838007 343310518 /nfs/dbraw/zinc/31/05/18/343310518.db2.gz XEKHGJDVFVBVQY-UHFFFAOYSA-N 0 0 140.190 0.303 10 0 ACAERN CCc1nc(C(C)C)c(N)n1N 52838643 343310554 /nfs/dbraw/zinc/31/05/54/343310554.db2.gz XGDZWWNQBGEJTE-UHFFFAOYSA-N 0 0 168.244 0.865 10 0 ACAERN Cc1nc(Cl)cc(OCCO)n1 52834924 343310560 /nfs/dbraw/zinc/31/05/60/343310560.db2.gz KJQUCEQBWLJSJE-UHFFFAOYSA-N 0 0 188.614 0.810 10 0 ACAERN CCCCc1ncn(N)c1N 52838005 343310576 /nfs/dbraw/zinc/31/05/76/343310576.db2.gz TUVLXLMMLVFJPV-UHFFFAOYSA-N 0 0 154.217 0.522 10 0 ACAERN CC[C@H](C)c1ncn(N)c1N 52838027 343310679 /nfs/dbraw/zinc/31/06/79/343310679.db2.gz ZMIXOVNCBBPOJR-YFKPBYRVSA-N 0 0 154.217 0.693 10 0 ACAERN CC1CCC(CO)(NC=O)CC1 53103709 343312836 /nfs/dbraw/zinc/31/28/36/343312836.db2.gz IRPSGRSPHXWBLM-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN CC[C@@H](C)c1ncn(N)c1N 52838025 343310793 /nfs/dbraw/zinc/31/07/93/343310793.db2.gz ZMIXOVNCBBPOJR-RXMQYKEDSA-N 0 0 154.217 0.693 10 0 ACAERN Cc1nc(C2CC2)c(N)n1N 52838357 343310873 /nfs/dbraw/zinc/31/08/73/343310873.db2.gz RVZGWNMMQNHPGE-UHFFFAOYSA-N 0 0 152.201 0.365 10 0 ACAERN Cc1nc(C(C)(C)C)c(N)n1N 52838351 343310939 /nfs/dbraw/zinc/31/09/39/343310939.db2.gz RQTYGHLSXNIBAL-UHFFFAOYSA-N 0 0 168.244 0.785 10 0 ACAERN Cc1nc(C(C)C)n(N)c1N 52839859 343311025 /nfs/dbraw/zinc/31/10/25/343311025.db2.gz PKGCWKSFPZZRGS-UHFFFAOYSA-N 0 0 154.217 0.611 10 0 ACAERN Cc1nc(C2CC2)n(N)c1N 52838955 343311044 /nfs/dbraw/zinc/31/10/44/343311044.db2.gz NSGBWXMOUVEFLZ-UHFFFAOYSA-N 0 0 152.201 0.365 10 0 ACAERN Cc1ccn(-c2ccc(CO)nn2)n1 52885016 343311064 /nfs/dbraw/zinc/31/10/64/343311064.db2.gz QXKDBFRHLLVTJH-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN CCC(=O)CN1CCN(C)C1=O 52885932 343311110 /nfs/dbraw/zinc/31/11/10/343311110.db2.gz DLKFYEKOJAKPKT-UHFFFAOYSA-N 0 0 170.212 0.333 10 0 ACAERN Cc1ccn(-c2c(N)c(C)nn2C)n1 52855826 343311166 /nfs/dbraw/zinc/31/11/66/343311166.db2.gz MWEFCTYWXJOYBY-UHFFFAOYSA-N 0 0 191.238 0.805 10 0 ACAERN CCOC(=O)[C@@](C)(O)C(C)C 52884032 343311279 /nfs/dbraw/zinc/31/12/79/343311279.db2.gz AFZAUDVCXPWZND-QMMMGPOBSA-N 0 0 160.213 0.957 10 0 ACAERN O=C(NC1CC1)N[C@H]1CCCC[C@H]1O 52885376 343311285 /nfs/dbraw/zinc/31/12/85/343311285.db2.gz INRCWHAXFHWPEE-DTWKUNHWSA-N 0 0 198.266 0.752 10 0 ACAERN CCOC(=O)[C@](C)(O)C(C)C 52884031 343311307 /nfs/dbraw/zinc/31/13/07/343311307.db2.gz AFZAUDVCXPWZND-MRVPVSSYSA-N 0 0 160.213 0.957 10 0 ACAERN O=C(NC1CC1)N[C@@H]1CCCC[C@@H]1O 52885373 343311312 /nfs/dbraw/zinc/31/13/12/343311312.db2.gz INRCWHAXFHWPEE-BDAKNGLRSA-N 0 0 198.266 0.752 10 0 ACAERN CCc1nc(C2CC2)n(N)c1N 52838957 343311356 /nfs/dbraw/zinc/31/13/56/343311356.db2.gz FMLQDKHWTUPNKU-UHFFFAOYSA-N 0 0 166.228 0.619 10 0 ACAERN CCc1nc(C(C)C)n(N)c1N 52839861 343311370 /nfs/dbraw/zinc/31/13/70/343311370.db2.gz SQOJPFOZXXSOTP-UHFFFAOYSA-N 0 0 168.244 0.865 10 0 ACAERN O[C@H](c1cncnc1)c1ncccn1 52886815 343311445 /nfs/dbraw/zinc/31/14/45/343311445.db2.gz IUHLJXKHBIABQS-MRVPVSSYSA-N 0 0 188.190 0.348 10 0 ACAERN C[C@@H](O)CCN1CCN(C)C1=O 52886315 343311481 /nfs/dbraw/zinc/31/14/81/343311481.db2.gz HYOYCKOEKQUPOU-SSDOTTSWSA-N 0 0 172.228 0.125 10 0 ACAERN O[C@@H](c1ccncc1)c1cncnc1 52886771 343311509 /nfs/dbraw/zinc/31/15/09/343311509.db2.gz TXRWXYSKRAYVCV-JTQLQIEISA-N 0 0 187.202 0.953 10 0 ACAERN O=C(c1cncnc1)c1cnccn1 52886701 343311527 /nfs/dbraw/zinc/31/15/27/343311527.db2.gz YHDOKLZMUUQURT-UHFFFAOYSA-N 0 0 186.174 0.498 10 0 ACAERN C[C@H](O)CCN1CCN(C)C1=O 52886314 343311585 /nfs/dbraw/zinc/31/15/85/343311585.db2.gz HYOYCKOEKQUPOU-ZETCQYMHSA-N 0 0 172.228 0.125 10 0 ACAERN COCC(=O)c1cncnc1 52886716 343311685 /nfs/dbraw/zinc/31/16/85/343311685.db2.gz LIVIFTPIPOJAPY-UHFFFAOYSA-N 0 0 152.153 0.306 10 0 ACAERN O[C@H](c1ccncc1)c1cncnc1 52886772 343311656 /nfs/dbraw/zinc/31/16/56/343311656.db2.gz TXRWXYSKRAYVCV-SNVBAGLBSA-N 0 0 187.202 0.953 10 0 ACAERN O[C@@H](c1cncnc1)c1ncccn1 52886816 343311663 /nfs/dbraw/zinc/31/16/63/343311663.db2.gz IUHLJXKHBIABQS-QMMMGPOBSA-N 0 0 188.190 0.348 10 0 ACAERN Cc1cc(NCCOCCO)ncn1 52925535 343311812 /nfs/dbraw/zinc/31/18/12/343311812.db2.gz GKPOJRMXSKOCGF-UHFFFAOYSA-N 0 0 197.238 0.206 10 0 ACAERN Cc1ccc(NN)c(C(N)=O)c1 53007871 343311927 /nfs/dbraw/zinc/31/19/27/343311927.db2.gz WGLNVLXYQGRVKI-UHFFFAOYSA-N 0 0 165.196 0.380 10 0 ACAERN Cc1ccc(NN)c(C(=O)N(C)C)c1 53006570 343312087 /nfs/dbraw/zinc/31/20/87/343312087.db2.gz GXPGKLKPFQYWRN-UHFFFAOYSA-N 0 0 193.250 0.982 10 0 ACAERN CNC(=O)c1cc(C)ccc1NN 53007062 343312155 /nfs/dbraw/zinc/31/21/55/343312155.db2.gz BAGZZGLWCACEIQ-UHFFFAOYSA-N 0 0 179.223 0.640 10 0 ACAERN N#CNC1(CO)CCCCC1 53096942 343312392 /nfs/dbraw/zinc/31/23/92/343312392.db2.gz LODNAHCKRMFTHN-UHFFFAOYSA-N 0 0 154.213 0.752 10 0 ACAERN O=C1CCC(=O)N1C1(CO)CCCC1 53072706 343312323 /nfs/dbraw/zinc/31/23/23/343312323.db2.gz HOKZNPFCZNOGJC-UHFFFAOYSA-N 0 0 197.234 0.441 10 0 ACAERN O=CNC1(CO)CCCC1 53069041 343312377 /nfs/dbraw/zinc/31/23/77/343312377.db2.gz XEQMTCBNAFSTCP-UHFFFAOYSA-N 0 0 143.186 0.038 10 0 ACAERN Cc1ccc(CNC(N)=S)o1 53037144 343312499 /nfs/dbraw/zinc/31/24/99/343312499.db2.gz UQFPKMNDAVVPJC-UHFFFAOYSA-N 0 0 170.237 0.921 10 0 ACAERN COC(=O)NC1(CO)CCCC1 53071995 343312507 /nfs/dbraw/zinc/31/25/07/343312507.db2.gz OTFDAKYUUZAREY-UHFFFAOYSA-N 0 0 173.212 0.648 10 0 ACAERN Cc1ccc(CNC(=S)NN)o1 53039719 343312556 /nfs/dbraw/zinc/31/25/56/343312556.db2.gz GYURVPLISXCCTM-UHFFFAOYSA-N 0 0 185.252 0.426 10 0 ACAERN N#CNC1(CO)CCCC1 53069222 343312579 /nfs/dbraw/zinc/31/25/79/343312579.db2.gz IUKCPQQAMSDXKW-UHFFFAOYSA-N 0 0 140.186 0.362 10 0 ACAERN OCC1(n2cnnc2)CCCCC1 53073685 343312665 /nfs/dbraw/zinc/31/26/65/343312665.db2.gz JENMFTKSADHSFO-UHFFFAOYSA-N 0 0 181.239 0.930 10 0 ACAERN C[C@H]1CCC[C@](CO)(NC(N)=O)C1 53107769 343312832 /nfs/dbraw/zinc/31/28/32/343312832.db2.gz PSTQZJQLKGJLND-CBAPKCEASA-N 0 0 186.255 0.596 10 0 ACAERN C[C@@H]1CCC[C@@](CO)(NC#N)C1 53125614 343312869 /nfs/dbraw/zinc/31/28/69/343312869.db2.gz ZYARILDIIAFTDU-RKDXNWHRSA-N 0 0 168.240 0.998 10 0 ACAERN C[C@H](O)c1nnc2ccc(N)cn12 53146558 343312870 /nfs/dbraw/zinc/31/28/70/343312870.db2.gz BMABRVFCCUGGIR-YFKPBYRVSA-N 0 0 178.195 0.365 10 0 ACAERN C[C@@H]1CCC[C@@](CO)(NC=O)C1 53107349 343312871 /nfs/dbraw/zinc/31/28/71/343312871.db2.gz YFKFRNYZHZSWML-RKDXNWHRSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H]1CCC[C@](CO)(NC#N)C1 53125617 343312921 /nfs/dbraw/zinc/31/29/21/343312921.db2.gz ZYARILDIIAFTDU-BDAKNGLRSA-N 0 0 168.240 0.998 10 0 ACAERN C[C@H]1CCC[C@@](CO)(NC=O)C1 53107351 343312923 /nfs/dbraw/zinc/31/29/23/343312923.db2.gz YFKFRNYZHZSWML-DTWKUNHWSA-N 0 0 171.240 0.674 10 0 ACAERN CC1CCC(CO)(NC#N)CC1 53118207 343312934 /nfs/dbraw/zinc/31/29/34/343312934.db2.gz HLSSYZOHFKYNGC-UHFFFAOYSA-N 0 0 168.240 0.998 10 0 ACAERN C[C@H]1CCC[C@](CO)(NC#N)C1 53125620 343312961 /nfs/dbraw/zinc/31/29/61/343312961.db2.gz ZYARILDIIAFTDU-IUCAKERBSA-N 0 0 168.240 0.998 10 0 ACAERN COC[C@@](C)(O)c1cncnc1 53173227 343313176 /nfs/dbraw/zinc/31/31/76/343313176.db2.gz WRJCVGMIXCNRGR-MRVPVSSYSA-N 0 0 168.196 0.331 10 0 ACAERN COC[C@@](C)(O)c1cnn(C)c1 53173263 343313251 /nfs/dbraw/zinc/31/32/51/343313251.db2.gz NYDCNURCADPBRN-MRVPVSSYSA-N 0 0 170.212 0.274 10 0 ACAERN COC[C@](C)(O)c1cncnc1 53173228 343313254 /nfs/dbraw/zinc/31/32/54/343313254.db2.gz WRJCVGMIXCNRGR-QMMMGPOBSA-N 0 0 168.196 0.331 10 0 ACAERN O=Cc1nccn1C[C@H]1CCCO1 53338468 343314321 /nfs/dbraw/zinc/31/43/21/343314321.db2.gz ODEXUGKBAJXVAC-MRVPVSSYSA-N 0 0 180.207 0.875 10 0 ACAERN O=Cc1nccn1C[C@@H]1CCCO1 53338465 343314423 /nfs/dbraw/zinc/31/44/23/343314423.db2.gz ODEXUGKBAJXVAC-QMMMGPOBSA-N 0 0 180.207 0.875 10 0 ACAERN Cn1cc(C(=O)C(F)(F)F)nn1 53648243 343314740 /nfs/dbraw/zinc/31/47/40/343314740.db2.gz FOFJHBWRLXUADJ-UHFFFAOYSA-N 0 0 179.101 0.560 10 0 ACAERN CCc1nnc2n1CCN[C@@H]2C 53710762 343315083 /nfs/dbraw/zinc/31/50/83/343315083.db2.gz HYSWPVBKVWBZLO-ZCFIWIBFSA-N 0 0 166.228 0.505 10 0 ACAERN CCc1nnc2n1CCN[C@H]2C 53710765 343315085 /nfs/dbraw/zinc/31/50/85/343315085.db2.gz HYSWPVBKVWBZLO-LURJTMIESA-N 0 0 166.228 0.505 10 0 ACAERN C[C@H]1NCCn2c(CC3CC3)nnc21 53711090 343315089 /nfs/dbraw/zinc/31/50/89/343315089.db2.gz MRVMOBRWEPSTCJ-SSDOTTSWSA-N 0 0 192.266 0.895 10 0 ACAERN C[C@@H]1NCCn2c(C3CC3)nnc21 53710141 343315106 /nfs/dbraw/zinc/31/51/06/343315106.db2.gz ZSILJYHAHJXJDZ-LURJTMIESA-N 0 0 178.239 0.820 10 0 ACAERN C[C@H]1NCCn2c(C(F)F)nnc21 53710869 343315122 /nfs/dbraw/zinc/31/51/22/343315122.db2.gz GUUGOQBXSAOMFT-SCSAIBSYSA-N 0 0 188.181 0.880 10 0 ACAERN C[C@H]1NCCn2c(C3CC3)nnc21 53710138 343315168 /nfs/dbraw/zinc/31/51/68/343315168.db2.gz ZSILJYHAHJXJDZ-ZCFIWIBFSA-N 0 0 178.239 0.820 10 0 ACAERN C[C@@H]1C[C@@H]1c1nnc2n1CCNC2 53709683 343315170 /nfs/dbraw/zinc/31/51/70/343315170.db2.gz IPISGTJBJMWJLJ-RQJHMYQMSA-N 0 0 178.239 0.505 10 0 ACAERN CC[C@@H](C)c1nnc2n1CCNC2 53709487 343315191 /nfs/dbraw/zinc/31/51/91/343315191.db2.gz HZMZOWUGNVBOPX-SSDOTTSWSA-N 0 0 180.255 0.895 10 0 ACAERN C[C@H]1C[C@H]1c1nnc2n1CCNC2 53709692 343315201 /nfs/dbraw/zinc/31/52/01/343315201.db2.gz IPISGTJBJMWJLJ-NKWVEPMBSA-N 0 0 178.239 0.505 10 0 ACAERN c1coc(-c2nnc3n2CCNC3)c1 53709727 343315218 /nfs/dbraw/zinc/31/52/18/343315218.db2.gz UPUSTAXEEYWFPD-UHFFFAOYSA-N 0 0 190.206 0.641 10 0 ACAERN C[C@H]1C[C@@H]1c1nnc2n1CCNC2 53709686 343315230 /nfs/dbraw/zinc/31/52/30/343315230.db2.gz IPISGTJBJMWJLJ-BQBZGAKWSA-N 0 0 178.239 0.505 10 0 ACAERN C[C@@H]1NCCn2c(CC3CC3)nnc21 53711093 343315235 /nfs/dbraw/zinc/31/52/35/343315235.db2.gz MRVMOBRWEPSTCJ-ZETCQYMHSA-N 0 0 192.266 0.895 10 0 ACAERN C[C@@H]1C[C@H]1c1nnc2n1CCNC2 53709689 343315272 /nfs/dbraw/zinc/31/52/72/343315272.db2.gz IPISGTJBJMWJLJ-RNFRBKRXSA-N 0 0 178.239 0.505 10 0 ACAERN C[C@@H]1NCCn2c(C(F)F)nnc21 53710872 343315283 /nfs/dbraw/zinc/31/52/83/343315283.db2.gz GUUGOQBXSAOMFT-BYPYZUCNSA-N 0 0 188.181 0.880 10 0 ACAERN Cc1ccc(N)cc1N[C@H](C)C(N)=O 53734989 343315464 /nfs/dbraw/zinc/31/54/64/343315464.db2.gz FIXLEHHUVNRRNJ-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN Cc1ccc(N)cc1N(C)CC(N)=O 53734911 343315485 /nfs/dbraw/zinc/31/54/85/343315485.db2.gz YTPQFVVMLPRGPV-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN Cc1ccc(N)cc1NCCC(N)=O 53734995 343315542 /nfs/dbraw/zinc/31/55/42/343315542.db2.gz XWWUELGLLICETM-UHFFFAOYSA-N 0 0 193.250 0.865 10 0 ACAERN Cc1ccc(N)cc1NCCO 53734627 343315603 /nfs/dbraw/zinc/31/56/03/343315603.db2.gz NFHBNNBCTQSJQM-UHFFFAOYSA-N 0 0 166.224 0.981 10 0 ACAERN CNC(=O)CNc1cc(N)ccc1C 53734889 343315606 /nfs/dbraw/zinc/31/56/06/343315606.db2.gz SBJGKBMZJUNIGN-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN COCCc1nc(C)n[nH]1 53731499 343315641 /nfs/dbraw/zinc/31/56/41/343315641.db2.gz WXDQUAYHVGQGJM-UHFFFAOYSA-N 0 0 141.174 0.302 10 0 ACAERN Cc1ccc(N)cc1N[C@@H](C)C(N)=O 53734988 343315662 /nfs/dbraw/zinc/31/56/62/343315662.db2.gz FIXLEHHUVNRRNJ-ZETCQYMHSA-N 0 0 193.250 0.863 10 0 ACAERN COCCC1N=NC(=S)N1 53731518 343315687 /nfs/dbraw/zinc/31/56/87/343315687.db2.gz MNIAESXJZBGFCY-UHFFFAOYSA-N 0 0 159.214 0.282 10 0 ACAERN Cc1ccc(N)cc1NCC(N)=O 53734535 343315749 /nfs/dbraw/zinc/31/57/49/343315749.db2.gz IFZGVQPQLCCUCP-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN CS(=O)(=O)Cc1noc(Cl)n1 53749997 343315858 /nfs/dbraw/zinc/31/58/58/343315858.db2.gz QBWCPMRBUBIYSN-UHFFFAOYSA-N 0 0 196.615 0.268 10 0 ACAERN COCc1noc(Cl)n1 53750028 343315975 /nfs/dbraw/zinc/31/59/75/343315975.db2.gz HIDHDJCGYSEMSS-UHFFFAOYSA-N 0 0 148.549 0.869 10 0 ACAERN COCCc1noc(Cl)n1 53750017 343316040 /nfs/dbraw/zinc/31/60/40/343316040.db2.gz VWCRIZADSOTLQL-UHFFFAOYSA-N 0 0 162.576 0.912 10 0 ACAERN COCC[C@H](O)C1CC1 53784699 343316604 /nfs/dbraw/zinc/31/66/04/343316604.db2.gz SZRXQZKJJASZBY-ZETCQYMHSA-N 0 0 130.187 0.794 10 0 ACAERN COCC[C@@H](O)C1CC1 53784700 343316689 /nfs/dbraw/zinc/31/66/89/343316689.db2.gz SZRXQZKJJASZBY-SSDOTTSWSA-N 0 0 130.187 0.794 10 0 ACAERN Cc1noc(C)c1[C@@H]([NH3+])C(=O)[O-] 53994349 343316838 /nfs/dbraw/zinc/31/68/38/343316838.db2.gz BIWAEPJSMLOBJQ-ZCFIWIBFSA-N 0 0 170.168 0.376 10 0 ACAERN CCCN1C(=O)[C@H](C)N(C)C1=O 54069215 343317349 /nfs/dbraw/zinc/31/73/49/343317349.db2.gz IYGKALSVMGIKJQ-LURJTMIESA-N 0 0 170.212 0.679 10 0 ACAERN CC(C)N1C(=O)[C@@H](C)N(C)C1=O 54069285 343317368 /nfs/dbraw/zinc/31/73/68/343317368.db2.gz MAZOAVIRJNELOX-ZCFIWIBFSA-N 0 0 170.212 0.677 10 0 ACAERN CCc1noc([C@H](C)NC)n1 54053180 343317460 /nfs/dbraw/zinc/31/74/60/343317460.db2.gz AKGSFNXFLMBYRI-YFKPBYRVSA-N 0 0 155.201 0.912 10 0 ACAERN CCCN1C(=O)[C@@H](C)N(C)C1=O 54069217 343317614 /nfs/dbraw/zinc/31/76/14/343317614.db2.gz IYGKALSVMGIKJQ-ZCFIWIBFSA-N 0 0 170.212 0.679 10 0 ACAERN CC(C)N1C(=O)[C@H](C)N(C)C1=O 54069286 343317634 /nfs/dbraw/zinc/31/76/34/343317634.db2.gz MAZOAVIRJNELOX-LURJTMIESA-N 0 0 170.212 0.677 10 0 ACAERN CCc1noc([C@@H](C)NC)n1 54053179 343317635 /nfs/dbraw/zinc/31/76/35/343317635.db2.gz AKGSFNXFLMBYRI-RXMQYKEDSA-N 0 0 155.201 0.912 10 0 ACAERN S=c1[n-]nnn1CC[NH+]1CCCC1 54130755 343318107 /nfs/dbraw/zinc/31/81/07/343318107.db2.gz RBEFCVQGBGHBSR-UHFFFAOYSA-N 0 0 199.283 0.058 10 0 ACAERN CC(=O)NC[C@H](C)C(N)=S 54153660 343318344 /nfs/dbraw/zinc/31/83/44/343318344.db2.gz IMRHVKOXUCTRKK-BYPYZUCNSA-N 0 0 160.242 0.045 10 0 ACAERN CC(=O)NC[C@@H](C)C(N)=S 54153661 343318362 /nfs/dbraw/zinc/31/83/62/343318362.db2.gz IMRHVKOXUCTRKK-SCSAIBSYSA-N 0 0 160.242 0.045 10 0 ACAERN C[C@H](O)c1cnc(-c2nc[nH]n2)s1 54160692 343319004 /nfs/dbraw/zinc/31/90/04/343319004.db2.gz UYYPEEAECXMELE-BYPYZUCNSA-N 0 0 196.235 0.982 10 0 ACAERN CCc1c[nH]c(=NN)s1 54159073 343319049 /nfs/dbraw/zinc/31/90/49/343319049.db2.gz SJAVHPMOBULLKB-UHFFFAOYSA-N 0 0 143.215 0.991 10 0 ACAERN C[C@@H](O)c1cnc(-c2nc[nH]n2)s1 54160693 343319091 /nfs/dbraw/zinc/31/90/91/343319091.db2.gz UYYPEEAECXMELE-SCSAIBSYSA-N 0 0 196.235 0.982 10 0 ACAERN NNc1c(F)cccc1C(N)=O 54217156 343320063 /nfs/dbraw/zinc/32/00/63/343320063.db2.gz AOLQWPGMIITUKC-UHFFFAOYSA-N 0 0 169.159 0.210 10 0 ACAERN CCNC(=O)c1cccc(F)c1NN 54216386 343320122 /nfs/dbraw/zinc/32/01/22/343320122.db2.gz BRBBTGGGIDPGTD-UHFFFAOYSA-N 0 0 197.213 0.861 10 0 ACAERN C[C@H]1CNC(=O)N(C(C)(C)C)C1=O 54334980 343321286 /nfs/dbraw/zinc/32/12/86/343321286.db2.gz FURSEQQROFXPMT-LURJTMIESA-N 0 0 184.239 0.973 10 0 ACAERN C[C@@H]1CNC(=O)N(C(C)(C)C)C1=O 54334979 343321304 /nfs/dbraw/zinc/32/13/04/343321304.db2.gz FURSEQQROFXPMT-ZCFIWIBFSA-N 0 0 184.239 0.973 10 0 ACAERN C[C@H](CNc1[nH+]ccn1C)C(=O)[O-] 54334404 343321499 /nfs/dbraw/zinc/32/14/99/343321499.db2.gz OUPWZUVYDRQQQH-ZCFIWIBFSA-N 0 0 183.211 0.553 10 0 ACAERN CC(C)N1C(=O)NC[C@@H](C)C1=O 54334987 343321503 /nfs/dbraw/zinc/32/15/03/343321503.db2.gz WCYPEFCVHQPHFK-ZCFIWIBFSA-N 0 0 170.212 0.583 10 0 ACAERN Cc1cc(C2(O)CC2)n(C)n1 54346562 343321607 /nfs/dbraw/zinc/32/16/07/343321607.db2.gz RAFVXHYGVLKKPG-UHFFFAOYSA-N 0 0 152.197 0.710 10 0 ACAERN OC1(c2cnccn2)CC1 54346682 343321679 /nfs/dbraw/zinc/32/16/79/343321679.db2.gz XEMVCAAXXIVKTG-UHFFFAOYSA-N 0 0 136.154 0.458 10 0 ACAERN CCOc1nccnc1C(N)=S 54398452 343322608 /nfs/dbraw/zinc/32/26/08/343322608.db2.gz OOKPNRASFRETDJ-UHFFFAOYSA-N 0 0 183.236 0.510 10 0 ACAERN CSc1nccnc1C(=N)N 54381193 343322626 /nfs/dbraw/zinc/32/26/26/343322626.db2.gz YPJCGAWTZSJOLG-UHFFFAOYSA-N 0 0 168.225 0.483 10 0 ACAERN CN(C)c1nccnc1C(N)=S 54397026 343322638 /nfs/dbraw/zinc/32/26/38/343322638.db2.gz IZWHBCBYIDZAJP-UHFFFAOYSA-N 0 0 182.252 0.177 10 0 ACAERN CC(C)Nc1nccnc1C(N)=S 54396482 343322682 /nfs/dbraw/zinc/32/26/82/343322682.db2.gz TWQHBLAUIYURKX-UHFFFAOYSA-N 0 0 196.279 0.931 10 0 ACAERN COc1nccnc1C(N)=S 54398451 343322705 /nfs/dbraw/zinc/32/27/05/343322705.db2.gz YGZLVEUNIMZVIA-UHFFFAOYSA-N 0 0 169.209 0.119 10 0 ACAERN N=C(N)c1nccnc1OC1CCC1 54380986 343322775 /nfs/dbraw/zinc/32/27/75/343322775.db2.gz PFZNUUCAXCQHMI-UHFFFAOYSA-N 0 0 192.222 0.692 10 0 ACAERN CC(C)Oc1nccnc1C(N)=S 54398489 343322779 /nfs/dbraw/zinc/32/27/79/343322779.db2.gz RAUABZRTUYPTDY-UHFFFAOYSA-N 0 0 197.263 0.898 10 0 ACAERN CCC(C)(C)CNN 54402295 343323093 /nfs/dbraw/zinc/32/30/93/343323093.db2.gz UGAYGLURFHTHTB-UHFFFAOYSA-N 0 0 116.208 0.886 10 0 ACAERN Cc1cc(-n2nc(N)cc2C)ncn1 54404757 343323240 /nfs/dbraw/zinc/32/32/40/343323240.db2.gz QACHNSJMXSBHRQ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CCc1nc(N)n(CC)n1 54404647 343323252 /nfs/dbraw/zinc/32/32/52/343323252.db2.gz UDPBZAAHICRIST-UHFFFAOYSA-N 0 0 140.190 0.443 10 0 ACAERN Cc1cc(-n2nc(C)nc2N)ncn1 54404591 343323299 /nfs/dbraw/zinc/32/32/99/343323299.db2.gz AMNVDWXWIMNKBK-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Cc1nc(N)n(-c2ccccn2)n1 54404509 343323332 /nfs/dbraw/zinc/32/33/32/343323332.db2.gz ROGSEMKXUUARTJ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC[C@H](C)n1ncnc1N 54404568 343323391 /nfs/dbraw/zinc/32/33/91/343323391.db2.gz ODQZVXQZMTZOOF-YFKPBYRVSA-N 0 0 140.190 0.831 10 0 ACAERN Cc1cc(N)nn1-c1ncccn1 54404742 343323412 /nfs/dbraw/zinc/32/34/12/343323412.db2.gz RDILPNVOXQOQSD-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nc(N)n(CC(C)C)n1 54404536 343323447 /nfs/dbraw/zinc/32/34/47/343323447.db2.gz KORBIPCVLAMTML-UHFFFAOYSA-N 0 0 154.217 0.825 10 0 ACAERN C[C@H](NC(=O)c1nonc1N)C1CC1 54420095 343323607 /nfs/dbraw/zinc/32/36/07/343323607.db2.gz ISHNNGASNXXPGC-BYPYZUCNSA-N 0 0 196.210 0.180 10 0 ACAERN Cc1cc(-n2cc(C)c(N)n2)ncn1 54404882 343323652 /nfs/dbraw/zinc/32/36/52/343323652.db2.gz MXDIQPBNTNVUHL-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[NH+](C)CCn1[n-]c2c(c1=O)CCC2 54433578 343323745 /nfs/dbraw/zinc/32/37/45/343323745.db2.gz ZVDXACHYWAALGA-MRVPVSSYSA-N 0 0 195.266 0.546 10 0 ACAERN Cc1cn(-c2ncccn2)nc1N 54404864 343323770 /nfs/dbraw/zinc/32/37/70/343323770.db2.gz LJRHSACNEBQCOA-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCC(C)(C)NC(=O)c1nonc1N 54419658 343323841 /nfs/dbraw/zinc/32/38/41/343323841.db2.gz QHKIKHAVPMXWHF-UHFFFAOYSA-N 0 0 198.226 0.570 10 0 ACAERN CCC[C@@H]1NC(=O)N(C2CC2)C1=O 54457430 343324108 /nfs/dbraw/zinc/32/41/08/343324108.db2.gz XUWWGGBRWMKPFU-ZETCQYMHSA-N 0 0 182.223 0.869 10 0 ACAERN CC[C@@H]1NC(=O)N(C2CC2)C1=O 54457419 343324144 /nfs/dbraw/zinc/32/41/44/343324144.db2.gz QQEVKJQKBOGEKR-LURJTMIESA-N 0 0 168.196 0.479 10 0 ACAERN C[C@@H]1CNC(=O)N(C2CC2)C1=O 54457521 343324152 /nfs/dbraw/zinc/32/41/52/343324152.db2.gz RRYDFEKGCGBROB-RXMQYKEDSA-N 0 0 168.196 0.337 10 0 ACAERN O=C1[C@@H]2CCCCN2C(=O)N1C1CC1 54457351 343324178 /nfs/dbraw/zinc/32/41/78/343324178.db2.gz KAWZREZNIVBNLW-QMMMGPOBSA-N 0 0 194.234 0.966 10 0 ACAERN O=C1CCN(C2CC2)C(=O)N1C1CC1 54457433 343324208 /nfs/dbraw/zinc/32/42/08/343324208.db2.gz UILBNFKGXBSCPI-UHFFFAOYSA-N 0 0 194.234 0.966 10 0 ACAERN CCCN1CC(=O)N(C2CC2)C1=O 54457507 343324216 /nfs/dbraw/zinc/32/42/16/343324216.db2.gz NRWIIRWAUYNYOM-UHFFFAOYSA-N 0 0 182.223 0.823 10 0 ACAERN O=C1CCN(C(=O)NC2CC2)CC1 54457320 343324222 /nfs/dbraw/zinc/32/42/22/343324222.db2.gz RQQGHECTRULJNI-UHFFFAOYSA-N 0 0 182.223 0.523 10 0 ACAERN CC(C)[C@H]1NC(=O)N(C2CC2)C1=O 54457377 343324238 /nfs/dbraw/zinc/32/42/38/343324238.db2.gz YVBLRUXITZYUHS-SSDOTTSWSA-N 0 0 182.223 0.725 10 0 ACAERN CC[C@H]1NC(=O)N(C2CC2)C1=O 54457417 343324246 /nfs/dbraw/zinc/32/42/46/343324246.db2.gz QQEVKJQKBOGEKR-ZCFIWIBFSA-N 0 0 168.196 0.479 10 0 ACAERN O=C1C[C@@H]2CCCN2C(=O)N1C1CC1 54457498 343324249 /nfs/dbraw/zinc/32/42/49/343324249.db2.gz NUXDGLGOUCWULD-QMMMGPOBSA-N 0 0 194.234 0.966 10 0 ACAERN C[C@H]1NC(=O)N(C2CC2)C1=O 54457373 343324259 /nfs/dbraw/zinc/32/42/59/343324259.db2.gz DRWQXGRAMRASEU-SCSAIBSYSA-N 0 0 154.169 0.089 10 0 ACAERN C[C@@H]1NC(=O)N(C2CC2)C1=O 54457375 343324266 /nfs/dbraw/zinc/32/42/66/343324266.db2.gz DRWQXGRAMRASEU-BYPYZUCNSA-N 0 0 154.169 0.089 10 0 ACAERN C[C@H]1C(=O)N(C2CC2)C(=O)N1C 54457520 343324272 /nfs/dbraw/zinc/32/42/72/343324272.db2.gz UZOLZTVZXTVDCK-YFKPBYRVSA-N 0 0 168.196 0.431 10 0 ACAERN CC(C)N1CC(=O)N(C2CC2)C1=O 54457450 343324274 /nfs/dbraw/zinc/32/42/74/343324274.db2.gz YOMAFRVJWCDOCT-UHFFFAOYSA-N 0 0 182.223 0.821 10 0 ACAERN O=C1C[C@H]2CCCN2C(=O)N1C1CC1 54457496 343324280 /nfs/dbraw/zinc/32/42/80/343324280.db2.gz NUXDGLGOUCWULD-MRVPVSSYSA-N 0 0 194.234 0.966 10 0 ACAERN O=C1[C@H]2CCCCN2C(=O)N1C1CC1 54457353 343324285 /nfs/dbraw/zinc/32/42/85/343324285.db2.gz KAWZREZNIVBNLW-MRVPVSSYSA-N 0 0 194.234 0.966 10 0 ACAERN C[C@H]1CC(=O)N(C2CC2)C(=O)N1 54457415 343324296 /nfs/dbraw/zinc/32/42/96/343324296.db2.gz HWPAECIFJJITEV-YFKPBYRVSA-N 0 0 168.196 0.479 10 0 ACAERN CC(C)[C@@H]1NC(=O)N(C2CC2)C1=O 54457379 343324300 /nfs/dbraw/zinc/32/43/00/343324300.db2.gz YVBLRUXITZYUHS-ZETCQYMHSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@@H]1C(=O)N(C2CC2)C(=O)N1C 54457519 343324302 /nfs/dbraw/zinc/32/43/02/343324302.db2.gz UZOLZTVZXTVDCK-RXMQYKEDSA-N 0 0 168.196 0.431 10 0 ACAERN CC1(C)NC(=O)N(C2CC2)C1=O 54457479 343324304 /nfs/dbraw/zinc/32/43/04/343324304.db2.gz VYJYNXCYSDFDNE-UHFFFAOYSA-N 0 0 168.196 0.479 10 0 ACAERN C[C@H](NC(=O)NC1CC1)C(N)=S 54457239 343324308 /nfs/dbraw/zinc/32/43/08/343324308.db2.gz RNXAOROKYXOBSA-BYPYZUCNSA-N 0 0 187.268 0.123 10 0 ACAERN CC[C@H]1C(=O)N(C2CC2)C(=O)N1C 54457511 343324311 /nfs/dbraw/zinc/32/43/11/343324311.db2.gz PBEWGABZXKBHIH-ZETCQYMHSA-N 0 0 182.223 0.821 10 0 ACAERN O=C1[C@H]2CCCN2C(=O)N1C1CC1 54457347 343324329 /nfs/dbraw/zinc/32/43/29/343324329.db2.gz CYAGMBSWPWSWPM-SSDOTTSWSA-N 0 0 180.207 0.575 10 0 ACAERN CCC[C@H]1NC(=O)N(C2CC2)C1=O 54457428 343324331 /nfs/dbraw/zinc/32/43/31/343324331.db2.gz XUWWGGBRWMKPFU-SSDOTTSWSA-N 0 0 182.223 0.869 10 0 ACAERN CN1CCC(=O)N(C2CC2)C1=O 54457501 343324334 /nfs/dbraw/zinc/32/43/34/343324334.db2.gz PCFNEYFSLQSREI-UHFFFAOYSA-N 0 0 168.196 0.433 10 0 ACAERN C[C@@H]1CC(=O)N(C2CC2)C(=O)N1 54457413 343324349 /nfs/dbraw/zinc/32/43/49/343324349.db2.gz HWPAECIFJJITEV-RXMQYKEDSA-N 0 0 168.196 0.479 10 0 ACAERN O=C1CN(CC2CC2)C(=O)N1C1CC1 54457432 343324354 /nfs/dbraw/zinc/32/43/54/343324354.db2.gz OXROKJMVCDHPFH-UHFFFAOYSA-N 0 0 194.234 0.823 10 0 ACAERN O=C1[C@@H]2CCCN2C(=O)N1C1CC1 54457349 343324357 /nfs/dbraw/zinc/32/43/57/343324357.db2.gz CYAGMBSWPWSWPM-ZETCQYMHSA-N 0 0 180.207 0.575 10 0 ACAERN C[C@@H](NC(=O)NC1CC1)C(N)=S 54457240 343324368 /nfs/dbraw/zinc/32/43/68/343324368.db2.gz RNXAOROKYXOBSA-SCSAIBSYSA-N 0 0 187.268 0.123 10 0 ACAERN C[C@H]1CNC(=O)N(C2CC2)C1=O 54457522 343324378 /nfs/dbraw/zinc/32/43/78/343324378.db2.gz RRYDFEKGCGBROB-YFKPBYRVSA-N 0 0 168.196 0.337 10 0 ACAERN O=C1CCC(NC(=O)NC2CC2)CC1 54457323 343324382 /nfs/dbraw/zinc/32/43/82/343324382.db2.gz GMLYJTGBZZJAST-UHFFFAOYSA-N 0 0 196.250 0.960 10 0 ACAERN OC[C@H]1CCN(Cc2ncccn2)C1 54462459 343324490 /nfs/dbraw/zinc/32/44/90/343324490.db2.gz UCIOYQKGHCAPTE-VIFPVBQESA-N 0 0 193.250 0.291 10 0 ACAERN CC[C@@H](C)CNC(N)=S 54469986 343324522 /nfs/dbraw/zinc/32/45/22/343324522.db2.gz GOSJWYSYBHSXBB-RXMQYKEDSA-N 0 0 146.259 0.866 10 0 ACAERN OCc1nccn1Cc1ncccn1 54461524 343324534 /nfs/dbraw/zinc/32/45/34/343324534.db2.gz NNKDTZHCBRDLBP-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN O=Cc1nccn1Cc1ncccn1 54461517 343324621 /nfs/dbraw/zinc/32/46/21/343324621.db2.gz NOGWXLABZAZVKQ-UHFFFAOYSA-N 0 0 188.190 0.534 10 0 ACAERN CC[C@H](C)CNC(N)=S 54469989 343324623 /nfs/dbraw/zinc/32/46/23/343324623.db2.gz GOSJWYSYBHSXBB-YFKPBYRVSA-N 0 0 146.259 0.866 10 0 ACAERN CC[C@@H](C)CNC(N)=O 54469992 343324636 /nfs/dbraw/zinc/32/46/36/343324636.db2.gz ZTICQDHLCSAUML-RXMQYKEDSA-N 0 0 130.191 0.701 10 0 ACAERN OC[C@@H]1CCCN1Cc1ncccn1 54462446 343324724 /nfs/dbraw/zinc/32/47/24/343324724.db2.gz ZPKAQSCTFQAUOS-VIFPVBQESA-N 0 0 193.250 0.433 10 0 ACAERN CC[C@H](C)CN1C(=O)C=CC1=O 54473574 343324741 /nfs/dbraw/zinc/32/47/41/343324741.db2.gz ZQEVQRKHZJNNHU-ZETCQYMHSA-N 0 0 167.208 0.958 10 0 ACAERN CC[C@H](C)CNC(N)=O 54469995 343324880 /nfs/dbraw/zinc/32/48/80/343324880.db2.gz ZTICQDHLCSAUML-YFKPBYRVSA-N 0 0 130.191 0.701 10 0 ACAERN NC(=S)Cc1ncccn1 54459832 343324881 /nfs/dbraw/zinc/32/48/81/343324881.db2.gz PNTABVNMXLXSAG-UHFFFAOYSA-N 0 0 153.210 0.305 10 0 ACAERN OC[C@@H]1CCN(Cc2ncccn2)C1 54462462 343324882 /nfs/dbraw/zinc/32/48/82/343324882.db2.gz UCIOYQKGHCAPTE-SECBINFHSA-N 0 0 193.250 0.291 10 0 ACAERN CSCC(=O)c1cnn(C)c1 54494410 343324887 /nfs/dbraw/zinc/32/48/87/343324887.db2.gz STJIMYDRTSITRA-UHFFFAOYSA-N 0 0 170.237 0.966 10 0 ACAERN CSC[C@H](O)c1cnn(C)c1 54494945 343324902 /nfs/dbraw/zinc/32/49/02/343324902.db2.gz CHXMSFWMMBACPH-ZETCQYMHSA-N 0 0 172.253 0.817 10 0 ACAERN CSC[C@@H](O)c1cnn(C)c1 54494943 343324939 /nfs/dbraw/zinc/32/49/39/343324939.db2.gz CHXMSFWMMBACPH-SSDOTTSWSA-N 0 0 172.253 0.817 10 0 ACAERN CSCc1nccc(NN)n1 54497265 343324957 /nfs/dbraw/zinc/32/49/57/343324957.db2.gz QAZLCHSRWUMPFD-UHFFFAOYSA-N 0 0 170.241 0.625 10 0 ACAERN CSCc1nccc(=O)[nH]1 54494266 343324966 /nfs/dbraw/zinc/32/49/66/343324966.db2.gz YUDYVOPCJZLSBK-UHFFFAOYSA-N 0 0 156.210 0.633 10 0 ACAERN CSCc1nc(C)cc(NN)n1 54497251 343324980 /nfs/dbraw/zinc/32/49/80/343324980.db2.gz XHJGEBQUDSTNEF-UHFFFAOYSA-N 0 0 184.268 0.934 10 0 ACAERN CSC[C@H](O)c1cncnc1 54494700 343325098 /nfs/dbraw/zinc/32/50/98/343325098.db2.gz OGGLMFMEJJSYBL-ZETCQYMHSA-N 0 0 170.237 0.873 10 0 ACAERN CCn1cnnc1Cn1cc(N)cn1 54497795 343325204 /nfs/dbraw/zinc/32/52/04/343325204.db2.gz QJWPMZOWZMGOND-UHFFFAOYSA-N 0 0 192.226 0.125 10 0 ACAERN CCCN1C(=O)N[C@H](C2CC2)C1=O 54503629 343325366 /nfs/dbraw/zinc/32/53/66/343325366.db2.gz DWVHKQIEIPFDBS-SSDOTTSWSA-N 0 0 182.223 0.727 10 0 ACAERN CCCN1C(=O)N[C@@H](C2CC2)C1=O 54503627 343325470 /nfs/dbraw/zinc/32/54/70/343325470.db2.gz DWVHKQIEIPFDBS-ZETCQYMHSA-N 0 0 182.223 0.727 10 0 ACAERN CC(C)N1C(=O)N[C@H](C2CC2)C1=O 54503708 343325751 /nfs/dbraw/zinc/32/57/51/343325751.db2.gz WCCRIBFDWNNYPL-SSDOTTSWSA-N 0 0 182.223 0.725 10 0 ACAERN O=C1N[C@H](C2CC2)C(=O)N1C1CC1 54503715 343325931 /nfs/dbraw/zinc/32/59/31/343325931.db2.gz XEZDTTZEUHQXCY-SSDOTTSWSA-N 0 0 180.207 0.479 10 0 ACAERN CC(C)Cn1cnnc1N 54526117 343325946 /nfs/dbraw/zinc/32/59/46/343325946.db2.gz VVWGHFARKRPDGG-UHFFFAOYSA-N 0 0 140.190 0.516 10 0 ACAERN O=C1N[C@@H](C2CC2)C(=O)N1C1CC1 54503717 343326039 /nfs/dbraw/zinc/32/60/39/343326039.db2.gz XEZDTTZEUHQXCY-ZETCQYMHSA-N 0 0 180.207 0.479 10 0 ACAERN Cc1cn([C@H]2CCC[C@H]2O)nc1N 54599848 343326878 /nfs/dbraw/zinc/32/68/78/343326878.db2.gz RHPUMPUTVWVDKZ-JGVFFNPUSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1cc(N)n([C@@H]2CCC[C@H]2O)n1 54599385 343326883 /nfs/dbraw/zinc/32/68/83/343326883.db2.gz ZSKCMIMQYBZYEJ-HTQZYQBOSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1c(N)cnn1[C@H]1CCC[C@H]1O 54599792 343326939 /nfs/dbraw/zinc/32/69/39/343326939.db2.gz CNKCYDXVSPVHLH-DTWKUNHWSA-N 0 0 181.239 0.860 10 0 ACAERN O=Cc1cnn([C@H]2CCC[C@@H]2O)c1 54599476 343326999 /nfs/dbraw/zinc/32/69/99/343326999.db2.gz OWLCSMCBFQYEAG-IUCAKERBSA-N 0 0 180.207 0.782 10 0 ACAERN Cc1cc(N)nn1[C@@H]1CCC[C@@H]1O 54599833 343327003 /nfs/dbraw/zinc/32/70/03/343327003.db2.gz OVXVPGRBZDZOET-SFYZADRCSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1cc(N)nn1[C@@H]1CCC[C@H]1O 54599835 343327005 /nfs/dbraw/zinc/32/70/05/343327005.db2.gz OVXVPGRBZDZOET-HTQZYQBOSA-N 0 0 181.239 0.860 10 0 ACAERN CCc1nc(N)n([C@H]2CCC[C@@H]2O)n1 54599826 343327029 /nfs/dbraw/zinc/32/70/29/343327029.db2.gz ZDVCLEAPWLAMQW-BQBZGAKWSA-N 0 0 196.254 0.509 10 0 ACAERN Cc1nc(N)n([C@H]2CCCC[C@H]2O)n1 54600300 343327049 /nfs/dbraw/zinc/32/70/49/343327049.db2.gz WUFVZWGOXISABM-JGVFFNPUSA-N 0 0 196.254 0.645 10 0 ACAERN Cc1nc(N)n([C@@H]2CCC[C@H]2O)n1 54599823 343327182 /nfs/dbraw/zinc/32/71/82/343327182.db2.gz VYAMALSCVLBBIN-RNFRBKRXSA-N 0 0 182.227 0.255 10 0 ACAERN Cc1c(N)cnn1[C@@H]1CCC[C@@H]1O 54599789 343327061 /nfs/dbraw/zinc/32/70/61/343327061.db2.gz CNKCYDXVSPVHLH-BDAKNGLRSA-N 0 0 181.239 0.860 10 0 ACAERN O=Cc1cnn([C@@H]2CCC[C@@H]2O)c1 54599475 343327070 /nfs/dbraw/zinc/32/70/70/343327070.db2.gz OWLCSMCBFQYEAG-BDAKNGLRSA-N 0 0 180.207 0.782 10 0 ACAERN CCc1nc(N)n([C@@H]2CCC[C@H]2O)n1 54599827 343327075 /nfs/dbraw/zinc/32/70/75/343327075.db2.gz ZDVCLEAPWLAMQW-RNFRBKRXSA-N 0 0 196.254 0.509 10 0 ACAERN Cc1cc(N)n([C@H]2CCC[C@H]2O)n1 54599386 343327094 /nfs/dbraw/zinc/32/70/94/343327094.db2.gz ZSKCMIMQYBZYEJ-JGVFFNPUSA-N 0 0 181.239 0.860 10 0 ACAERN O=Cc1cnn([C@@H]2CCC[C@H]2O)c1 54599477 343327114 /nfs/dbraw/zinc/32/71/14/343327114.db2.gz OWLCSMCBFQYEAG-RKDXNWHRSA-N 0 0 180.207 0.782 10 0 ACAERN Cc1nc(N)n([C@H]2CCC[C@@H]2O)n1 54599822 343327123 /nfs/dbraw/zinc/32/71/23/343327123.db2.gz VYAMALSCVLBBIN-BQBZGAKWSA-N 0 0 182.227 0.255 10 0 ACAERN Cc1cn([C@@H]2CCC[C@@H]2O)nc1N 54599845 343327126 /nfs/dbraw/zinc/32/71/26/343327126.db2.gz RHPUMPUTVWVDKZ-SFYZADRCSA-N 0 0 181.239 0.860 10 0 ACAERN CCc1nc(N)n([C@H]2CCC[C@H]2O)n1 54599828 343327147 /nfs/dbraw/zinc/32/71/47/343327147.db2.gz ZDVCLEAPWLAMQW-NKWVEPMBSA-N 0 0 196.254 0.509 10 0 ACAERN Cc1nc(N)n([C@H]2CCCC[C@@H]2O)n1 54600298 343327156 /nfs/dbraw/zinc/32/71/56/343327156.db2.gz WUFVZWGOXISABM-YUMQZZPRSA-N 0 0 196.254 0.645 10 0 ACAERN Cc1cn([C@@H]2CCC[C@H]2O)nc1N 54599847 343327169 /nfs/dbraw/zinc/32/71/69/343327169.db2.gz RHPUMPUTVWVDKZ-HTQZYQBOSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1cc(N)n([C@H]2CCC[C@@H]2O)n1 54599384 343327175 /nfs/dbraw/zinc/32/71/75/343327175.db2.gz ZSKCMIMQYBZYEJ-YUMQZZPRSA-N 0 0 181.239 0.860 10 0 ACAERN Cc1nc(N)n([C@H]2CCC[C@H]2O)n1 54599824 343327177 /nfs/dbraw/zinc/32/71/77/343327177.db2.gz VYAMALSCVLBBIN-NKWVEPMBSA-N 0 0 182.227 0.255 10 0 ACAERN Cc1c(N)cnn1[C@@H]1CCC[C@H]1O 54599791 343327186 /nfs/dbraw/zinc/32/71/86/343327186.db2.gz CNKCYDXVSPVHLH-RKDXNWHRSA-N 0 0 181.239 0.860 10 0 ACAERN O=Cc1cnn([C@H]2CCC[C@H]2O)c1 54599478 343327189 /nfs/dbraw/zinc/32/71/89/343327189.db2.gz OWLCSMCBFQYEAG-DTWKUNHWSA-N 0 0 180.207 0.782 10 0 ACAERN CCc1nc(N)n([C@@H]2CCC[C@@H]2O)n1 54599825 343327192 /nfs/dbraw/zinc/32/71/92/343327192.db2.gz ZDVCLEAPWLAMQW-RQJHMYQMSA-N 0 0 196.254 0.509 10 0 ACAERN Cc1nc(N)n([C@@H]2CCCC[C@H]2O)n1 54600299 343327201 /nfs/dbraw/zinc/32/72/01/343327201.db2.gz WUFVZWGOXISABM-HTQZYQBOSA-N 0 0 196.254 0.645 10 0 ACAERN CC(C)Cc1nc(N)n(C)n1 54698887 343327725 /nfs/dbraw/zinc/32/77/25/343327725.db2.gz YUHRBSGGMDZONT-UHFFFAOYSA-N 0 0 154.217 0.596 10 0 ACAERN CNC(=O)CNc1ncccc1F 54700560 343327735 /nfs/dbraw/zinc/32/77/35/343327735.db2.gz TWIWGMRJBRWBPN-UHFFFAOYSA-N 0 0 183.186 0.379 10 0 ACAERN CC(C)(CO)c1nnc(C2CC2)[nH]1 54701356 343327739 /nfs/dbraw/zinc/32/77/39/343327739.db2.gz GCGDIQBPRPKSQB-UHFFFAOYSA-N 0 0 181.239 0.952 10 0 ACAERN Cn1cc(Cn2cc(C=O)cn2)cn1 54716181 343327747 /nfs/dbraw/zinc/32/77/47/343327747.db2.gz HPXNSNAZMKILKC-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN Cc1nnc(C(C)(C)CO)[nH]1 54701352 343327799 /nfs/dbraw/zinc/32/77/99/343327799.db2.gz QRULTGALOJMSTR-UHFFFAOYSA-N 0 0 155.201 0.383 10 0 ACAERN CC(C)(CO)C1N=NC(=S)N1 54701363 343327819 /nfs/dbraw/zinc/32/78/19/343327819.db2.gz ZKEPYGFEKNYBDL-UHFFFAOYSA-N 0 0 173.241 0.363 10 0 ACAERN C[C@H](Nc1ncccc1F)C(N)=O 54700600 343327848 /nfs/dbraw/zinc/32/78/48/343327848.db2.gz RCLGUSLAZFHQSE-YFKPBYRVSA-N 0 0 183.186 0.506 10 0 ACAERN CCc1nnc(C(C)(C)CO)[nH]1 54701353 343327968 /nfs/dbraw/zinc/32/79/68/343327968.db2.gz AFJNFVXNBWGDBX-UHFFFAOYSA-N 0 0 169.228 0.637 10 0 ACAERN C[C@H](O)c1cnn(C[C@H]2CCOC2)c1 54724714 343328126 /nfs/dbraw/zinc/32/81/26/343328126.db2.gz PWLSNYFFRPQDCI-DTWKUNHWSA-N 0 0 196.250 0.973 10 0 ACAERN OCc1cnn(C[C@@H]2CCCCO2)c1 54724049 343328132 /nfs/dbraw/zinc/32/81/32/343328132.db2.gz OQUGUXADXNWDLB-JTQLQIEISA-N 0 0 196.250 0.945 10 0 ACAERN C[C@H](O)c1cnn(C[C@@H]2CCOC2)c1 54724705 343328163 /nfs/dbraw/zinc/32/81/63/343328163.db2.gz PWLSNYFFRPQDCI-IUCAKERBSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@@H](O)c1cnn(C[C@H]2CCOC2)c1 54724718 343328190 /nfs/dbraw/zinc/32/81/90/343328190.db2.gz PWLSNYFFRPQDCI-RKDXNWHRSA-N 0 0 196.250 0.973 10 0 ACAERN Cn1cc(Cn2cc(CO)cn2)cn1 54724069 343328203 /nfs/dbraw/zinc/32/82/03/343328203.db2.gz JTKIUEWMWVABNL-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN C[C@@H](O)c1cnn(C[C@@H]2CCOC2)c1 54724710 343328232 /nfs/dbraw/zinc/32/82/32/343328232.db2.gz PWLSNYFFRPQDCI-BDAKNGLRSA-N 0 0 196.250 0.973 10 0 ACAERN OCc1ccnc(-c2cnccn2)n1 54793111 343329091 /nfs/dbraw/zinc/32/90/91/343329091.db2.gz JSKPETBLEYRRGD-UHFFFAOYSA-N 0 0 188.190 0.426 10 0 ACAERN CCCc1nccc(CO)n1 54792976 343329101 /nfs/dbraw/zinc/32/91/01/343329101.db2.gz STGNIXHUSPYSCX-UHFFFAOYSA-N 0 0 152.197 0.921 10 0 ACAERN OCc1ccnc(-c2ncccn2)n1 54793094 343329238 /nfs/dbraw/zinc/32/92/38/343329238.db2.gz DMMLEOBENJVSOX-UHFFFAOYSA-N 0 0 188.190 0.426 10 0 ACAERN O=Cc1ccnc(-c2cnccn2)n1 54791025 343329400 /nfs/dbraw/zinc/32/94/00/343329400.db2.gz GEXJGRFJGBQEHQ-UHFFFAOYSA-N 0 0 186.174 0.746 10 0 ACAERN CCc1nccc(CO)n1 54792969 343329409 /nfs/dbraw/zinc/32/94/09/343329409.db2.gz ZOPOVDXIWZNZNH-UHFFFAOYSA-N 0 0 138.170 0.531 10 0 ACAERN COCc1nc(C)cc(CO)n1 54830391 343330255 /nfs/dbraw/zinc/33/02/55/343330255.db2.gz AKFGCNSIJIHIBQ-UHFFFAOYSA-N 0 0 168.196 0.424 10 0 ACAERN CCc1nc(C)cc(CO)n1 54830286 343330258 /nfs/dbraw/zinc/33/02/58/343330258.db2.gz BZLDAOZIUDOIHF-UHFFFAOYSA-N 0 0 152.197 0.840 10 0 ACAERN COCc1nc(C)cc(C=O)n1 54830500 343330261 /nfs/dbraw/zinc/33/02/61/343330261.db2.gz ZJVMNRNXCDUTHK-UHFFFAOYSA-N 0 0 166.180 0.744 10 0 ACAERN O=Cc1cnc(-c2cnccn2)nc1 54855259 343330816 /nfs/dbraw/zinc/33/08/16/343330816.db2.gz ZUNUITZKGAPHPF-UHFFFAOYSA-N 0 0 186.174 0.746 10 0 ACAERN O=Cc1cnc(-c2ncccn2)nc1 54855255 343330848 /nfs/dbraw/zinc/33/08/48/343330848.db2.gz BYFFMWBVOOMMEQ-UHFFFAOYSA-N 0 0 186.174 0.746 10 0 ACAERN COCc1ncc(CO)cn1 54857110 343330879 /nfs/dbraw/zinc/33/08/79/343330879.db2.gz HKBSMWUGFLXDEK-UHFFFAOYSA-N 0 0 154.169 0.115 10 0 ACAERN CC[C@H](O)[C@@H](C)S(C)(=O)=O 54930675 343331031 /nfs/dbraw/zinc/33/10/31/343331031.db2.gz GIXGUOVYQPQMMJ-RITPCOANSA-N 0 0 166.242 0.190 10 0 ACAERN CS(=O)(=O)[C@H]1CCCCC[C@@H]1O 54930730 343331070 /nfs/dbraw/zinc/33/10/70/343331070.db2.gz YOUOQQXGLHLVHT-YUMQZZPRSA-N 0 0 192.280 0.725 10 0 ACAERN CC[C@H](O)[C@H](C)S(C)(=O)=O 54930677 343331077 /nfs/dbraw/zinc/33/10/77/343331077.db2.gz GIXGUOVYQPQMMJ-WDSKDSINSA-N 0 0 166.242 0.190 10 0 ACAERN COCc1cc(=O)[nH]nc1C 54930866 343331114 /nfs/dbraw/zinc/33/11/14/343331114.db2.gz OWPZXTOCMRHUQZ-UHFFFAOYSA-N 0 0 154.169 0.225 10 0 ACAERN CS(=O)(=O)[C@@H]1CCCCC[C@@H]1O 54930729 343331137 /nfs/dbraw/zinc/33/11/37/343331137.db2.gz YOUOQQXGLHLVHT-JGVFFNPUSA-N 0 0 192.280 0.725 10 0 ACAERN CS(=O)(=O)[C@@H]1CCCCC[C@H]1O 54930731 343331149 /nfs/dbraw/zinc/33/11/49/343331149.db2.gz YOUOQQXGLHLVHT-HTQZYQBOSA-N 0 0 192.280 0.725 10 0 ACAERN CC[C@@H](O)[C@@H](C)S(C)(=O)=O 54930676 343331214 /nfs/dbraw/zinc/33/12/14/343331214.db2.gz GIXGUOVYQPQMMJ-PHDIDXHHSA-N 0 0 166.242 0.190 10 0 ACAERN CS(=O)(=O)[C@H]1CCCCC[C@H]1O 54930732 343331266 /nfs/dbraw/zinc/33/12/66/343331266.db2.gz YOUOQQXGLHLVHT-SFYZADRCSA-N 0 0 192.280 0.725 10 0 ACAERN CC[C@@H](O)[C@H](C)S(C)(=O)=O 54930678 343331279 /nfs/dbraw/zinc/33/12/79/343331279.db2.gz GIXGUOVYQPQMMJ-NTSWFWBYSA-N 0 0 166.242 0.190 10 0 ACAERN Cc1nccc(NC(C)(C)C(N)=O)n1 54936101 343332418 /nfs/dbraw/zinc/33/24/18/343332418.db2.gz PJEUPMOHBXWYJH-UHFFFAOYSA-N 0 0 194.238 0.461 10 0 ACAERN Cc1nc(N(C)C)ncc1[C@@H](C)O 54963426 343332542 /nfs/dbraw/zinc/33/25/42/343332542.db2.gz MRZQQLJVCKOQRN-SSDOTTSWSA-N 0 0 181.239 0.904 10 0 ACAERN COCc1ncc([C@H](C)O)c(C)n1 54963349 343332575 /nfs/dbraw/zinc/33/25/75/343332575.db2.gz ZQNLONUQYOAYEL-ZETCQYMHSA-N 0 0 182.223 0.985 10 0 ACAERN COCc1ncc([C@@H](C)O)c(C)n1 54963348 343332728 /nfs/dbraw/zinc/33/27/28/343332728.db2.gz ZQNLONUQYOAYEL-SSDOTTSWSA-N 0 0 182.223 0.985 10 0 ACAERN CCC(C)(C)NC(=O)c1nc(N)n[nH]1 55163855 343333971 /nfs/dbraw/zinc/33/39/71/343333971.db2.gz HJYSKROAQIYNIR-UHFFFAOYSA-N 0 0 197.242 0.305 10 0 ACAERN Nc1nonc1-c1n[nH]c(C2CC2)n1 55163685 343334240 /nfs/dbraw/zinc/33/42/40/343334240.db2.gz IZTXHAAHCOMLNE-UHFFFAOYSA-N 0 0 192.182 0.314 10 0 ACAERN CCn1c(C)nnc1-c1nonc1N 55163692 343334247 /nfs/dbraw/zinc/33/42/47/343334247.db2.gz LJCYBKAEHFQEGQ-UHFFFAOYSA-N 0 0 194.198 0.239 10 0 ACAERN CC(C)n1cnnc1-c1nonc1N 55163710 343334321 /nfs/dbraw/zinc/33/43/21/343334321.db2.gz LJLNVRDOVPCERJ-UHFFFAOYSA-N 0 0 194.198 0.491 10 0 ACAERN CC(C)n1cnnc1-c1nc(N)n[nH]1 55170035 343334471 /nfs/dbraw/zinc/33/44/71/343334471.db2.gz CGWZTIDTHOSCLD-UHFFFAOYSA-N 0 0 193.214 0.226 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1csc(N)n1 55189286 343334497 /nfs/dbraw/zinc/33/44/97/343334497.db2.gz NXFGLOYVFSVVCQ-WHFBIAKZSA-N 0 0 197.263 0.864 10 0 ACAERN C[C@H]1CCCN1C(=O)c1nc(N)n[nH]1 55168452 343334525 /nfs/dbraw/zinc/33/45/25/343334525.db2.gz WZQLVNXZPKNAND-YFKPBYRVSA-N 0 0 195.226 0.011 10 0 ACAERN Cc1nnc(-c2csc(N)n2)[nH]1 55189587 343334549 /nfs/dbraw/zinc/33/45/49/343334549.db2.gz CCGBXVDTMOBDIG-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN Cc1nc(N)sc1-c1nc(N)n[nH]1 55176614 343334585 /nfs/dbraw/zinc/33/45/85/343334585.db2.gz QDVWXXFTYNWBJS-UHFFFAOYSA-N 0 0 196.239 0.401 10 0 ACAERN Cc1nc(N)sc1-c1nncn1C 55176664 343334610 /nfs/dbraw/zinc/33/46/10/343334610.db2.gz MPPGGBRRFVKLDL-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cc1nc(N)sc1-c1nnc[nH]1 55176662 343334685 /nfs/dbraw/zinc/33/46/85/343334685.db2.gz AKGVUFUKYVTTLU-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1csc(N)n1 55189290 343334704 /nfs/dbraw/zinc/33/47/04/343334704.db2.gz NXFGLOYVFSVVCQ-CRCLSJGQSA-N 0 0 197.263 0.864 10 0 ACAERN CCc1nnc([C@H]2COCCO2)[nH]1 55302526 343335478 /nfs/dbraw/zinc/33/54/78/343335478.db2.gz DUVBPZXLFGJLMA-ZCFIWIBFSA-N 0 0 183.211 0.455 10 0 ACAERN C1CO[C@H](c2n[nH]c(C3CC3)n2)CO1 55302536 343335537 /nfs/dbraw/zinc/33/55/37/343335537.db2.gz PQEQNCURHWWJAC-ZETCQYMHSA-N 0 0 195.222 0.770 10 0 ACAERN O[C@H](C1=CCCC1)[C@@H]1COCCO1 55303636 343335550 /nfs/dbraw/zinc/33/55/50/343335550.db2.gz QVDYNQWMSMBQPE-VHSXEESVSA-N 0 0 184.235 0.873 10 0 ACAERN C1CO[C@@H](c2n[nH]c(C3CC3)n2)CO1 55302538 343335562 /nfs/dbraw/zinc/33/55/62/343335562.db2.gz PQEQNCURHWWJAC-SSDOTTSWSA-N 0 0 195.222 0.770 10 0 ACAERN CCCc1nnc([C@H]2COCCO2)[nH]1 55302534 343335571 /nfs/dbraw/zinc/33/55/71/343335571.db2.gz NIQWIBWICDZXCF-SSDOTTSWSA-N 0 0 197.238 0.845 10 0 ACAERN O[C@@H](C1=CCCC1)[C@@H]1COCCO1 55303634 343335580 /nfs/dbraw/zinc/33/55/80/343335580.db2.gz QVDYNQWMSMBQPE-UWVGGRQHSA-N 0 0 184.235 0.873 10 0 ACAERN S=C1N=NC([C@@H]2COCCO2)N1 55302570 343335606 /nfs/dbraw/zinc/33/56/06/343335606.db2.gz ZMLWTCMYOHGUCZ-BYPYZUCNSA-N 0 0 187.224 0.181 10 0 ACAERN Cc1nnc([C@@H]2COCCO2)[nH]1 55302520 343335609 /nfs/dbraw/zinc/33/56/09/343335609.db2.gz KAUPQJJPKXKNHT-LURJTMIESA-N 0 0 169.184 0.201 10 0 ACAERN O=C(c1ccco1)[C@@H]1COCCO1 55298345 343335645 /nfs/dbraw/zinc/33/56/45/343335645.db2.gz PHNZOBCFZFDXEG-QMMMGPOBSA-N 0 0 182.175 0.878 10 0 ACAERN O[C@@H](C1=CCCC1)[C@H]1COCCO1 55303637 343335688 /nfs/dbraw/zinc/33/56/88/343335688.db2.gz QVDYNQWMSMBQPE-ZJUUUORDSA-N 0 0 184.235 0.873 10 0 ACAERN Cc1ccc(CNN)c(C)n1 55330355 343335696 /nfs/dbraw/zinc/33/56/96/343335696.db2.gz KRTWUXMQYMFVIM-UHFFFAOYSA-N 0 0 151.213 0.662 10 0 ACAERN Cc1nnc([C@H]2COCCO2)[nH]1 55302522 343335701 /nfs/dbraw/zinc/33/57/01/343335701.db2.gz KAUPQJJPKXKNHT-ZCFIWIBFSA-N 0 0 169.184 0.201 10 0 ACAERN O[C@H]1CCCN(Cc2ncno2)C1 55487581 343336225 /nfs/dbraw/zinc/33/62/25/343336225.db2.gz PTHBUSCGOGDIRL-ZETCQYMHSA-N 0 0 183.211 0.026 10 0 ACAERN O[C@@H]1CCCN(Cc2ncno2)C1 55487588 343336378 /nfs/dbraw/zinc/33/63/78/343336378.db2.gz PTHBUSCGOGDIRL-SSDOTTSWSA-N 0 0 183.211 0.026 10 0 ACAERN CC1=NN=C(C)C1=N 57312115 343336547 /nfs/dbraw/zinc/33/65/47/343336547.db2.gz WHJAZZQACMNHMC-UHFFFAOYSA-N 0 0 109.132 0.857 10 0 ACAERN CCC(=O)Cc1nccn1C 57380539 343337245 /nfs/dbraw/zinc/33/72/45/343337245.db2.gz IRVYEMSPHLQFIT-UHFFFAOYSA-N 0 0 152.197 0.942 10 0 ACAERN C[C@@H](Sc1nccc(=O)[nH]1)C(N)=O 57622914 343337652 /nfs/dbraw/zinc/33/76/52/343337652.db2.gz AOPDWYSFHRXPBU-SCSAIBSYSA-N 0 0 199.235 0.148 10 0 ACAERN O=C1COc2cc(OCCO)ccc21 57524469 343337670 /nfs/dbraw/zinc/33/76/70/343337670.db2.gz CMOQZRGAYGSWNB-UHFFFAOYSA-N 0 0 194.186 0.633 10 0 ACAERN C[C@H](Sc1nccc(=O)[nH]1)C(N)=O 57622910 343337741 /nfs/dbraw/zinc/33/77/41/343337741.db2.gz AOPDWYSFHRXPBU-BYPYZUCNSA-N 0 0 199.235 0.148 10 0 ACAERN Cc1ccn(CCO)c(=O)c1 57870157 343338140 /nfs/dbraw/zinc/33/81/40/343338140.db2.gz HSZKVJIRLFOXGV-UHFFFAOYSA-N 0 0 153.181 0.149 10 0 ACAERN CC1=CC(=O)N(C[C@@H]2CCOC2)C1=O 58003744 343338359 /nfs/dbraw/zinc/33/83/59/343338359.db2.gz LFOWFVYHYSEZOB-QMMMGPOBSA-N 0 0 195.218 0.338 10 0 ACAERN CC1=CC(=O)N(C[C@H]2CCOC2)C1=O 58003745 343338494 /nfs/dbraw/zinc/33/84/94/343338494.db2.gz LFOWFVYHYSEZOB-MRVPVSSYSA-N 0 0 195.218 0.338 10 0 ACAERN CC(C)=CC(=O)Nc1nc[nH]n1 58386725 343339608 /nfs/dbraw/zinc/33/96/08/343339608.db2.gz DPIXEMVCDDLAJH-UHFFFAOYSA-N 0 0 166.184 0.709 10 0 ACAERN Nc1[nH]c2cccc([O-])c2[nH+]1 58638581 343341115 /nfs/dbraw/zinc/34/11/15/343341115.db2.gz BBSYMXYQDPASMX-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 in-vitro ACAERN CC(C)Oc1ccc(=O)[nH]n1 58826427 343341440 /nfs/dbraw/zinc/34/14/40/343341440.db2.gz NTEYBMZXSBDOEO-UHFFFAOYSA-N 0 0 154.169 0.557 10 0 ACAERN CCCCOc1cc(=O)[nH]c(N)n1 58825223 343341446 /nfs/dbraw/zinc/34/14/46/343341446.db2.gz JTDHMFKSOJNQKO-UHFFFAOYSA-N 0 0 183.211 0.531 10 0 ACAERN O=C1CC[C@@H](n2ccnn2)C1 59061998 343341729 /nfs/dbraw/zinc/34/17/29/343341729.db2.gz BGJJIUDETAITPO-ZCFIWIBFSA-N 0 0 151.169 0.572 10 0 ACAERN O=C1CC[C@H](n2ccnn2)C1 59062000 343341816 /nfs/dbraw/zinc/34/18/16/343341816.db2.gz BGJJIUDETAITPO-LURJTMIESA-N 0 0 151.169 0.572 10 0 ACAERN CC1(C)CNC(=O)CC1=O 59043838 343341894 /nfs/dbraw/zinc/34/18/94/343341894.db2.gz HIIHIUDAYBXRTM-UHFFFAOYSA-N 0 0 141.170 0.102 10 0 ACAERN COC(=O)Cc1cc(N)ccc1OC 59078965 343341896 /nfs/dbraw/zinc/34/18/96/343341896.db2.gz ZVKOWHUDSUWZLK-UHFFFAOYSA-N 0 0 195.218 0.993 10 0 ACAERN Cc1nc(CO)c(C)nc1CO 59031711 343341924 /nfs/dbraw/zinc/34/19/24/343341924.db2.gz DLCVYRQRINMKBM-UHFFFAOYSA-N 0 0 168.196 0.078 10 0 ACAERN CC(C)[C@@H]1CNC(=O)CC1=O 59043510 343341928 /nfs/dbraw/zinc/34/19/28/343341928.db2.gz WUOFXJBYPGXBCU-LURJTMIESA-N 0 0 155.197 0.348 10 0 ACAERN CC(C)[C@H]1CNC(=O)CC1=O 59043512 343341937 /nfs/dbraw/zinc/34/19/37/343341937.db2.gz WUOFXJBYPGXBCU-ZCFIWIBFSA-N 0 0 155.197 0.348 10 0 ACAERN C[C@@H](O)C(=O)c1ncccn1 59052941 343341968 /nfs/dbraw/zinc/34/19/68/343341968.db2.gz VTZLFYHSIGMQFO-RXMQYKEDSA-N 0 0 152.153 0.040 10 0 ACAERN c1cnc(Cn2ccnc2)nc1 59142700 343342158 /nfs/dbraw/zinc/34/21/58/343342158.db2.gz BHGWWSWKCNGUIM-UHFFFAOYSA-N 0 0 160.180 0.721 10 0 ACAERN CCc1noc(C(C)=O)n1 59134940 343342289 /nfs/dbraw/zinc/34/22/89/343342289.db2.gz MPFISLOGMPSHCX-UHFFFAOYSA-N 0 0 140.142 0.835 10 0 ACAERN CC(=O)Nc1ccc(N)cc1C(N)=O 59178648 343342656 /nfs/dbraw/zinc/34/26/56/343342656.db2.gz WNOBHTNIBMDVPG-UHFFFAOYSA-N 0 0 193.206 0.326 10 0 ACAERN O=Cc1ccc(-n2cncn2)cn1 59164862 343342772 /nfs/dbraw/zinc/34/27/72/343342772.db2.gz YGQHFCFWKLDPFI-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN N#CNc1ccc2c(c1)C(=O)NC2=O 59190978 343343005 /nfs/dbraw/zinc/34/30/05/343343005.db2.gz UNZOICYXCZVNMJ-UHFFFAOYSA-N 0 0 187.158 0.463 10 0 ACAERN CC(C)(C)OC(=O)NCc1cn[nH]n1 59202091 343343088 /nfs/dbraw/zinc/34/30/88/343343088.db2.gz HUMUTQCCJLWSPT-UHFFFAOYSA-N 0 0 198.226 0.829 10 0 ACAERN CCOCCC(=O)NC(C)C 59245038 343343391 /nfs/dbraw/zinc/34/33/91/343343391.db2.gz GMGZNPQMXVHVKK-UHFFFAOYSA-N 0 0 159.229 0.938 10 0 ACAERN CN(N)c1nccs1 59217970 343343451 /nfs/dbraw/zinc/34/34/51/343343451.db2.gz CLHPVXKPIYFXKO-UHFFFAOYSA-N 0 0 129.188 0.453 10 0 ACAERN COc1cnc(C(C)C)[nH]c1=O 59306986 343343595 /nfs/dbraw/zinc/34/35/95/343343595.db2.gz BKQALKJHWREJQC-UHFFFAOYSA-N 0 0 168.196 0.902 10 0 ACAERN Cc1cc(O)coc1=O 59268756 343343672 /nfs/dbraw/zinc/34/36/72/343343672.db2.gz AZJRVCZONRSRSA-UHFFFAOYSA-N 0 0 126.111 0.654 10 0 ACAERN CC1=C(C)C(=O)N(C[C@H](C)O)C1=O 59285842 343343783 /nfs/dbraw/zinc/34/37/83/343343783.db2.gz VOZDBJDFYCEJOP-YFKPBYRVSA-N 0 0 183.207 0.072 10 0 ACAERN CC1=C(C)C(=O)N(C[C@@H](C)O)C1=O 59285838 343343828 /nfs/dbraw/zinc/34/38/28/343343828.db2.gz VOZDBJDFYCEJOP-RXMQYKEDSA-N 0 0 183.207 0.072 10 0 ACAERN C=CC(=O)N1CCCCC1=O 59331005 343343932 /nfs/dbraw/zinc/34/39/32/343343932.db2.gz RYZCLQLQLZXPGE-UHFFFAOYSA-N 0 0 153.181 0.712 10 0 ACAERN CN(C)c1cc[nH]c(=O)c1 59338244 343343941 /nfs/dbraw/zinc/34/39/41/343343941.db2.gz GIQCYNIPMFKRLR-UHFFFAOYSA-N 0 0 138.170 0.441 10 0 ACAERN C=C=C[C@@H]([NH3+])/C=C/C(=O)[O-] 59354597 343343970 /nfs/dbraw/zinc/34/39/70/343343970.db2.gz OAUFUFAXIHYBAA-BMMSZFGTSA-N 0 0 139.154 0.296 10 0 ACAERN CC(C)CN1CC(=O)NC1=O 59355576 343343976 /nfs/dbraw/zinc/34/39/76/343343976.db2.gz CVLUMUZNTNDSCH-UHFFFAOYSA-N 0 0 156.185 0.194 10 0 ACAERN C[C@@H]1CCC[C@@H](C(=O)[O-])[C@@H]1[NH3+] 59340231 343344013 /nfs/dbraw/zinc/34/40/13/343344013.db2.gz OBPLMAYWNWWLFV-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1CCC[C@H](C(=O)[O-])[C@@H]1[NH3+] 59340229 343344101 /nfs/dbraw/zinc/34/41/01/343344101.db2.gz OBPLMAYWNWWLFV-DSYKOEDSSA-N 0 0 157.213 0.835 10 0 ACAERN C=C=C[C@H]([NH3+])/C=C/C(=O)[O-] 59354596 343344126 /nfs/dbraw/zinc/34/41/26/343344126.db2.gz OAUFUFAXIHYBAA-OVCGOVNKSA-N 0 0 139.154 0.296 10 0 ACAERN CN1Cc2ccccc2C(=O)N1 59374595 343344248 /nfs/dbraw/zinc/34/42/48/343344248.db2.gz CYVASZIHUASLTL-UHFFFAOYSA-N 0 0 162.192 0.777 10 0 ACAERN C[C@@H](OC[C@@H]1CCCCO1)C(N)=O 59420197 343344288 /nfs/dbraw/zinc/34/42/88/343344288.db2.gz BGUOKCNFZZWUOU-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN ONC[C@H]1CCCO1 59412423 343344334 /nfs/dbraw/zinc/34/43/34/343344334.db2.gz MCQHGNYMFIOQMF-RXMQYKEDSA-N 0 0 117.148 0.144 10 0 ACAERN C/C=C/CNC(N)=O 59376047 343344468 /nfs/dbraw/zinc/34/44/68/343344468.db2.gz VFZBVCCXSCVAGU-NSCUHMNNSA-N 0 0 114.148 0.231 10 0 ACAERN ONC[C@@H]1CCCO1 59412424 343344489 /nfs/dbraw/zinc/34/44/89/343344489.db2.gz MCQHGNYMFIOQMF-YFKPBYRVSA-N 0 0 117.148 0.144 10 0 ACAERN C[C@H](OC[C@@H]1CCCCO1)C(N)=O 59420195 343344507 /nfs/dbraw/zinc/34/45/07/343344507.db2.gz BGUOKCNFZZWUOU-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN C[C@@H](OC[C@H]1CCCCO1)C(N)=O 59420200 343344770 /nfs/dbraw/zinc/34/47/70/343344770.db2.gz BGUOKCNFZZWUOU-HTQZYQBOSA-N 0 0 187.239 0.446 10 0 ACAERN OCCCC[C@@H](O)CCCO 59425782 343344775 /nfs/dbraw/zinc/34/47/75/343344775.db2.gz DLEKVZFIQQXZQZ-MRVPVSSYSA-N 0 0 162.229 0.282 10 0 ACAERN C[C@H](OC[C@H]1CCCCO1)C(N)=O 59420198 343344778 /nfs/dbraw/zinc/34/47/78/343344778.db2.gz BGUOKCNFZZWUOU-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN CCNC(=O)CN1CCCCC1=O 59442671 343344809 /nfs/dbraw/zinc/34/48/09/343344809.db2.gz HIOKCENIZGQCNR-UHFFFAOYSA-N 0 0 184.239 0.135 10 0 ACAERN OCCCC[C@H](O)CCCO 59425779 343344816 /nfs/dbraw/zinc/34/48/16/343344816.db2.gz DLEKVZFIQQXZQZ-QMMMGPOBSA-N 0 0 162.229 0.282 10 0 ACAERN CC(=O)c1csc(=O)[nH]1 59440253 343344839 /nfs/dbraw/zinc/34/48/39/343344839.db2.gz IXQWSNKQDNRQDN-UHFFFAOYSA-N 0 0 143.167 0.639 10 0 ACAERN Cc1nc(Cl)cc2nnc(N)n12 59458201 343344987 /nfs/dbraw/zinc/34/49/87/343344987.db2.gz NENWCBZWIIPBNZ-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN OC[C@H](Cc1ccccc1)NO 59479792 343345033 /nfs/dbraw/zinc/34/50/33/343345033.db2.gz CYMWHCDMMIDIGY-VIFPVBQESA-N 0 0 167.208 0.569 10 0 ACAERN Nc1ccccc1CC[C@@H]([NH3+])C(=O)[O-] 59484460 343345105 /nfs/dbraw/zinc/34/51/05/343345105.db2.gz HUVMWNQIWCGVIC-SECBINFHSA-N 0 0 194.234 0.613 10 0 ACAERN Nc1ccccc1CC[C@H]([NH3+])C(=O)[O-] 59484458 343345129 /nfs/dbraw/zinc/34/51/29/343345129.db2.gz HUVMWNQIWCGVIC-VIFPVBQESA-N 0 0 194.234 0.613 10 0 ACAERN Cc1cc(N)ccc1NC(CO)CO 59540101 343345317 /nfs/dbraw/zinc/34/53/17/343345317.db2.gz GJNJMCKKVHJYRX-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN Cc1cc(NC(CO)CO)ccc1N 59540153 343345365 /nfs/dbraw/zinc/34/53/65/343345365.db2.gz BPFHSHZRDJGSPT-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN Cc1cc(NC[C@@H](O)CO)ccc1N 59540116 343345391 /nfs/dbraw/zinc/34/53/91/343345391.db2.gz QWQHXCGMYBXDHP-SECBINFHSA-N 0 0 196.250 0.342 10 0 ACAERN CNC(=O)N(C)c1cccnc1 59542264 343345418 /nfs/dbraw/zinc/34/54/18/343345418.db2.gz XHMRNRLBJUYXRP-UHFFFAOYSA-N 0 0 165.196 0.857 10 0 ACAERN O=C1CCC(=O)N1CN1CCCC1 59503267 343345441 /nfs/dbraw/zinc/34/54/41/343345441.db2.gz AENGKHRFCITGAZ-UHFFFAOYSA-N 0 0 182.223 0.189 10 0 ACAERN COC(C)(OC)N1CCOCC1 59508090 343345505 /nfs/dbraw/zinc/34/55/05/343345505.db2.gz UFJRJMFYONEIRK-UHFFFAOYSA-N 0 0 175.228 0.285 10 0 ACAERN Cc1cc(NC[C@H](O)CO)ccc1N 59540114 343345506 /nfs/dbraw/zinc/34/55/06/343345506.db2.gz QWQHXCGMYBXDHP-VIFPVBQESA-N 0 0 196.250 0.342 10 0 ACAERN Cn1ccnc1C[C@H](O)C(F)(F)F 59527536 343345518 /nfs/dbraw/zinc/34/55/18/343345518.db2.gz PPFDPPMMZBLNQP-YFKPBYRVSA-N 0 0 194.156 0.886 10 0 ACAERN Cc1cc(N)c2n[nH]cc2n1 59511377 343345521 /nfs/dbraw/zinc/34/55/21/343345521.db2.gz AHBDKBZEZUZAPR-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN C/C(=C\CC[NH3+])C(=O)[O-] 59532547 343345523 /nfs/dbraw/zinc/34/55/23/343345523.db2.gz UUZBMBGPWXYEQZ-HWKANZROSA-N 0 0 129.159 0.366 10 0 ACAERN C[C@](O)(CO)c1ccncc1 59555851 343345714 /nfs/dbraw/zinc/34/57/14/343345714.db2.gz BPNFTOHKJKYSQX-QMMMGPOBSA-N 0 0 153.181 0.281 10 0 ACAERN C[C@@](O)(CO)c1ccncc1 59555850 343345737 /nfs/dbraw/zinc/34/57/37/343345737.db2.gz BPNFTOHKJKYSQX-MRVPVSSYSA-N 0 0 153.181 0.281 10 0 ACAERN COc1cc(N)c(N)c(OC)n1 59554928 343345884 /nfs/dbraw/zinc/34/58/84/343345884.db2.gz POYRCCGOXMCPDM-UHFFFAOYSA-N 0 0 169.184 0.263 10 0 ACAERN Nc1cnc(CC2CC2)[nH]c1=O 59621055 343346029 /nfs/dbraw/zinc/34/60/29/343346029.db2.gz DJYUJUAWBCSANK-UHFFFAOYSA-N 0 0 165.196 0.305 10 0 ACAERN C[C@@H]1C[C@@H]1c1ncc(N)c(=O)[nH]1 59621006 343346038 /nfs/dbraw/zinc/34/60/38/343346038.db2.gz AEBBBWRLAUJJHD-UHNVWZDZSA-N 0 0 165.196 0.476 10 0 ACAERN CC[C@@H](NC(=O)C(C)C)C(=O)OC 59588110 343346044 /nfs/dbraw/zinc/34/60/44/343346044.db2.gz ODIZAXJSKDLZMY-SSDOTTSWSA-N 0 0 187.239 0.710 10 0 ACAERN CC[C@@H](NC(=O)C1CC1)C(=O)OC 59588470 343346084 /nfs/dbraw/zinc/34/60/84/343346084.db2.gz RWJNQNJZMGQWOY-SSDOTTSWSA-N 0 0 185.223 0.464 10 0 ACAERN NO[C@@H]1C=CCCC1 59599839 343346113 /nfs/dbraw/zinc/34/61/13/343346113.db2.gz LDRDISULAKPGRY-ZCFIWIBFSA-N 0 0 113.160 0.985 10 0 ACAERN COc1cccc(-n2nnnc2C)c1 59588468 343346122 /nfs/dbraw/zinc/34/61/22/343346122.db2.gz BAPZMSBGBHJOQC-UHFFFAOYSA-N 0 0 190.206 0.979 10 0 ACAERN C[C@@H]1C[C@H]1c1ncc(N)c(=O)[nH]1 59621010 343346130 /nfs/dbraw/zinc/34/61/30/343346130.db2.gz AEBBBWRLAUJJHD-RFZPGFLSSA-N 0 0 165.196 0.476 10 0 ACAERN C[C@H]1C[C@H]1c1ncc(N)c(=O)[nH]1 59621012 343346135 /nfs/dbraw/zinc/34/61/35/343346135.db2.gz AEBBBWRLAUJJHD-CRCLSJGQSA-N 0 0 165.196 0.476 10 0 ACAERN CC(C)c1ncc(N)c(=O)[nH]1 59621047 343346149 /nfs/dbraw/zinc/34/61/49/343346149.db2.gz KZERBSLMQCUIRQ-UHFFFAOYSA-N 0 0 153.185 0.476 10 0 ACAERN Fc1ncns1 59602959 343346222 /nfs/dbraw/zinc/34/62/22/343346222.db2.gz HCWZYIVTZFCRQC-UHFFFAOYSA-N 0 0 104.109 0.677 10 0 ACAERN COc1ccccc1-n1nnnc1C 59588735 343346224 /nfs/dbraw/zinc/34/62/24/343346224.db2.gz PPDHXJCEEFLWGQ-UHFFFAOYSA-N 0 0 190.206 0.979 10 0 ACAERN CC(C)(C)c1ncc(N)c(=O)[nH]1 59621204 343346386 /nfs/dbraw/zinc/34/63/86/343346386.db2.gz MTZQOCXZGQZYBZ-UHFFFAOYSA-N 0 0 167.212 0.650 10 0 ACAERN CC[C@H]1C[C@H](NN)CCO1 59622560 343346392 /nfs/dbraw/zinc/34/63/92/343346392.db2.gz DTEMSYNKNJNYAW-RQJHMYQMSA-N 0 0 144.218 0.407 10 0 ACAERN CC[C@H]1C[C@@H](NN)CCO1 59622563 343346420 /nfs/dbraw/zinc/34/64/20/343346420.db2.gz DTEMSYNKNJNYAW-BQBZGAKWSA-N 0 0 144.218 0.407 10 0 ACAERN Nc1cnc(C2CCC2)[nH]c1=O 59621136 343346482 /nfs/dbraw/zinc/34/64/82/343346482.db2.gz YNHVWZLRACYFIQ-UHFFFAOYSA-N 0 0 165.196 0.620 10 0 ACAERN Cc1cccc2nn[nH]c(=O)c12 59635592 343346496 /nfs/dbraw/zinc/34/64/96/343346496.db2.gz WRLOKQATMYWMDV-UHFFFAOYSA-N 0 0 161.164 0.627 10 0 ACAERN CC[C@@H]1C[C@H](NN)CCO1 59622558 343346501 /nfs/dbraw/zinc/34/65/01/343346501.db2.gz DTEMSYNKNJNYAW-RNFRBKRXSA-N 0 0 144.218 0.407 10 0 ACAERN CC[C@@H]1C[C@@H](NN)CCO1 59622562 343346554 /nfs/dbraw/zinc/34/65/54/343346554.db2.gz DTEMSYNKNJNYAW-NKWVEPMBSA-N 0 0 144.218 0.407 10 0 ACAERN CCC[C@@H]1C[C@H](NN)CCO1 59622591 343346573 /nfs/dbraw/zinc/34/65/73/343346573.db2.gz UKGJNYMDWONXPE-HTQZYQBOSA-N 0 0 158.245 0.797 10 0 ACAERN CCC[C@@H]1C[C@@H](NN)CCO1 59622595 343346574 /nfs/dbraw/zinc/34/65/74/343346574.db2.gz UKGJNYMDWONXPE-JGVFFNPUSA-N 0 0 158.245 0.797 10 0 ACAERN CN1C(=O)Cc2cc(N)cc(F)c21 59697828 343346768 /nfs/dbraw/zinc/34/67/68/343346768.db2.gz ZEHWERXBZDEZAK-UHFFFAOYSA-N 0 0 180.182 0.927 10 0 ACAERN O=C1NCC(F)(F)C(=O)N1 59713144 343347251 /nfs/dbraw/zinc/34/72/51/343347251.db2.gz MVCVLRAEYZDZLZ-UHFFFAOYSA-N 0 0 150.084 0.301 10 0 ACAERN Cc1ncc(N)cc1[N+](=O)[O-] 59788511 343347442 /nfs/dbraw/zinc/34/74/42/343347442.db2.gz RZPSBEGGSZWYAN-UHFFFAOYSA-N 0 0 153.141 0.880 10 0 ACAERN CCC(=O)N1CCC[C@@H](C(N)=O)C1 59741712 343347475 /nfs/dbraw/zinc/34/74/75/343347475.db2.gz DZTZAJOAPHESEO-SSDOTTSWSA-N 0 0 184.239 0.120 10 0 ACAERN O=C1CN(c2ccsc2)C(=O)N1 59750334 343347502 /nfs/dbraw/zinc/34/75/02/343347502.db2.gz SOKOULPQJDDQPL-UHFFFAOYSA-N 0 0 182.204 0.804 10 0 ACAERN COCc1ccc(O)cn1 59772849 343347654 /nfs/dbraw/zinc/34/76/54/343347654.db2.gz YDOQSASKTRUPCT-UHFFFAOYSA-N 0 0 139.154 0.934 10 0 ACAERN C[C@@H](Oc1ccccn1)C(N)=O 59825949 343347820 /nfs/dbraw/zinc/34/78/20/343347820.db2.gz AKNQIIQTQDRGMN-ZCFIWIBFSA-N 0 0 166.180 0.334 10 0 ACAERN Cc1nn(C)c(C)c1NC(N)=S 59843358 343347823 /nfs/dbraw/zinc/34/78/23/343347823.db2.gz XOSRQJCVRUTALE-UHFFFAOYSA-N 0 0 184.268 0.692 10 0 ACAERN C[C@@H]1C[C@@H]([NH3+])C[C@H](C(=O)[O-])C1 59832614 343347843 /nfs/dbraw/zinc/34/78/43/343347843.db2.gz DNAMVTKQRADGEA-RRKCRQDMSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(N)cc1 59796876 343347867 /nfs/dbraw/zinc/34/78/67/343347867.db2.gz JQYPYTDIMPRLAY-SECBINFHSA-N 0 0 180.207 0.527 10 0 ACAERN Cc1c[nH]c([C@@H](C)O)n1 59842865 343347885 /nfs/dbraw/zinc/34/78/85/343347885.db2.gz YCSYXMUOVYRWEC-RXMQYKEDSA-N 0 0 126.159 0.771 10 0 ACAERN Cc1c[nH]c([C@H](C)O)n1 59842866 343347907 /nfs/dbraw/zinc/34/79/07/343347907.db2.gz YCSYXMUOVYRWEC-YFKPBYRVSA-N 0 0 126.159 0.771 10 0 ACAERN C[C@H](Oc1ccccn1)C(N)=O 59825941 343347936 /nfs/dbraw/zinc/34/79/36/343347936.db2.gz AKNQIIQTQDRGMN-LURJTMIESA-N 0 0 166.180 0.334 10 0 ACAERN CN(C)c1cnc(N)cn1 59822783 343347978 /nfs/dbraw/zinc/34/79/78/343347978.db2.gz HENYGHDKYXSCFI-UHFFFAOYSA-N 0 0 138.174 0.125 10 0 ACAERN NC1=NC(=O)CN1c1ccccc1 59840977 343348062 /nfs/dbraw/zinc/34/80/62/343348062.db2.gz ZKJOXVINRKHHFM-UHFFFAOYSA-N 0 0 175.191 0.348 10 0 ACAERN C[C@H](O[C@@H]1CCCC[C@H]1[NH3+])C(=O)[O-] 59864225 343348096 /nfs/dbraw/zinc/34/80/96/343348096.db2.gz FIUHKTBRAMFTNT-XLPZGREQSA-N 0 0 187.239 0.746 10 0 ACAERN C[C@H]1CN(c2ccc(N)nn2)CCO1 59863562 343348102 /nfs/dbraw/zinc/34/81/02/343348102.db2.gz JFHVFRZGOGXGRO-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN NC(=O)c1ccc(N2CCCC2)nn1 59863491 343348108 /nfs/dbraw/zinc/34/81/08/343348108.db2.gz FZRGITCSJBZZHX-UHFFFAOYSA-N 0 0 192.222 0.176 10 0 ACAERN C[C@@H]1CN(c2ccc(N)nn2)CCO1 59863559 343348177 /nfs/dbraw/zinc/34/81/77/343348177.db2.gz JFHVFRZGOGXGRO-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN CC(C)[C@@H](C)CNC(N)=O 59865399 343348184 /nfs/dbraw/zinc/34/81/84/343348184.db2.gz LADRRSHOANUTQL-LURJTMIESA-N 0 0 144.218 0.947 10 0 ACAERN CC(C)=CC(=O)N1CCNC(=O)CC1 59884671 343348190 /nfs/dbraw/zinc/34/81/90/343348190.db2.gz VCXIBOWDJDVEMG-UHFFFAOYSA-N 0 0 196.250 0.301 10 0 ACAERN CNc1ccc(N)nn1 59863706 343348197 /nfs/dbraw/zinc/34/81/97/343348197.db2.gz OBTJWXOOUDBUJI-UHFFFAOYSA-N 0 0 124.147 0.101 10 0 ACAERN Cn1nc(N2CCCCC2)nc1N 59922914 343348458 /nfs/dbraw/zinc/34/84/58/343348458.db2.gz AQIXWGJEMLYQIS-UHFFFAOYSA-N 0 0 181.243 0.388 10 0 ACAERN O=C1CCN(C(=O)C2CCC2)CCN1 59939581 343349251 /nfs/dbraw/zinc/34/92/51/343349251.db2.gz FXTPQEROZJHGCK-UHFFFAOYSA-N 0 0 196.250 0.135 10 0 ACAERN CN(C)C(=O)NCC(F)(F)F 59942314 343349310 /nfs/dbraw/zinc/34/93/10/343349310.db2.gz SUISSKUUWSQCFO-UHFFFAOYSA-N 0 0 170.134 0.820 10 0 ACAERN Cc1ccccc1COCC(N)=O 60003455 343349498 /nfs/dbraw/zinc/34/94/98/343349498.db2.gz BYQIAJTTWFJWCL-UHFFFAOYSA-N 0 0 179.219 0.997 10 0 ACAERN C[C@]1(CO)CCC(=O)O1 59994254 343349756 /nfs/dbraw/zinc/34/97/56/343349756.db2.gz KZRFDSUTMHKFOX-ZCFIWIBFSA-N 0 0 130.143 0.074 10 0 ACAERN NC(=O)CCc1cscn1 60049365 343349981 /nfs/dbraw/zinc/34/99/81/343349981.db2.gz BXCNWSIGENYWHZ-UHFFFAOYSA-N 0 0 156.210 0.561 10 0 ACAERN O=CNCC1CC1 60041224 343350023 /nfs/dbraw/zinc/35/00/23/343350023.db2.gz XABBWSLQKRPYMM-UHFFFAOYSA-N 0 0 99.133 0.142 10 0 ACAERN C/C=C/N1C(=O)CCC1=O 60051463 343350027 /nfs/dbraw/zinc/35/00/27/343350027.db2.gz ILJLKOYRVKQUOJ-GORDUTHDSA-N 0 0 139.154 0.669 10 0 ACAERN NC(=O)c1ccnn1C(F)(F)F 60055302 343350264 /nfs/dbraw/zinc/35/02/64/343350264.db2.gz VEXRPLPDJHHKAQ-UHFFFAOYSA-N 0 0 179.101 0.458 10 0 ACAERN Cc1cncn1CC(=O)N(C)C 60089726 343350522 /nfs/dbraw/zinc/35/05/22/343350522.db2.gz KYHNVOYDUVBPMT-UHFFFAOYSA-N 0 0 167.212 0.280 10 0 ACAERN COc1ccc(C(=O)NC#N)cc1 60097180 343350611 /nfs/dbraw/zinc/35/06/11/343350611.db2.gz MMJNLJWUHKBPGP-UHFFFAOYSA-N 0 0 176.175 0.906 10 0 ACAERN CCc1noc(C)c1C(=O)NC 60076165 343350673 /nfs/dbraw/zinc/35/06/73/343350673.db2.gz GNRKKEPSXSPHPJ-UHFFFAOYSA-N 0 0 168.196 0.905 10 0 ACAERN O=c1[nH]nc2ccc(=S)[nH]n12 60140019 343351016 /nfs/dbraw/zinc/35/10/16/343351016.db2.gz WOWCUNQJVADIRR-UHFFFAOYSA-N 0 0 168.181 0.080 10 0 ACAERN NNc1ccc2c(c1)COC2=O 60138183 343351030 /nfs/dbraw/zinc/35/10/30/343351030.db2.gz OSTRDKKYFNVWOR-UHFFFAOYSA-N 0 0 164.164 0.643 10 0 ACAERN C[C@@H](C(N)=O)c1cncnc1 60113878 343351176 /nfs/dbraw/zinc/35/11/76/343351176.db2.gz ZIEWADIDTUMWBV-RXMQYKEDSA-N 0 0 151.169 0.065 10 0 ACAERN CNc1c(N)cnn1C 60141309 343351188 /nfs/dbraw/zinc/35/11/88/343351188.db2.gz TYXJLMPDDODUPM-UHFFFAOYSA-N 0 0 126.163 0.044 10 0 ACAERN C[C@H](C(N)=O)c1cncnc1 60113876 343351231 /nfs/dbraw/zinc/35/12/31/343351231.db2.gz ZIEWADIDTUMWBV-YFKPBYRVSA-N 0 0 151.169 0.065 10 0 ACAERN O=C1NCCCN1N1CCCCC1 60190450 343351429 /nfs/dbraw/zinc/35/14/29/343351429.db2.gz OATUQCUWOAOENV-UHFFFAOYSA-N 0 0 183.255 0.803 10 0 ACAERN O=C1CCCC[C@H](O)C1 60170532 343351535 /nfs/dbraw/zinc/35/15/35/343351535.db2.gz MRQZBTYUHYGVPH-LURJTMIESA-N 0 0 128.171 0.881 10 0 ACAERN Cc1c2cn[nH]c2cc[n+]1[O-] 60153186 343351604 /nfs/dbraw/zinc/35/16/04/343351604.db2.gz NJOJGGHGJAYNMN-UHFFFAOYSA-N 0 0 149.153 0.505 10 0 ACAERN NC(=O)C(=O)c1ccc(F)cc1 60177783 343351645 /nfs/dbraw/zinc/35/16/45/343351645.db2.gz RXYNLAPPDYDJRZ-UHFFFAOYSA-N 0 0 167.139 0.494 10 0 ACAERN CCC(=O)N[C@H](CC)C(=O)OC 60223557 343351930 /nfs/dbraw/zinc/35/19/30/343351930.db2.gz VHHGVODKDMWNCH-ZCFIWIBFSA-N 0 0 173.212 0.464 10 0 ACAERN COC[S@](=O)c1ccc(N)cc1 60205494 343352119 /nfs/dbraw/zinc/35/21/19/343352119.db2.gz XCQDORHWMWBWFZ-GFCCVEGCSA-N 0 0 185.248 0.980 10 0 ACAERN COC[S@@](=O)c1ccc(N)cc1 60205489 343352132 /nfs/dbraw/zinc/35/21/32/343352132.db2.gz XCQDORHWMWBWFZ-LBPRGKRZSA-N 0 0 185.248 0.980 10 0 ACAERN NC(=O)C[S@](=O)Cc1ccccc1 60250795 343352304 /nfs/dbraw/zinc/35/23/04/343352304.db2.gz WGNNAPPMBJDZKT-ZDUSSCGKSA-N 0 0 197.259 0.421 10 0 ACAERN CCC[C@@H]1NC(=S)N(C)C1=O 60258086 343352409 /nfs/dbraw/zinc/35/24/09/343352409.db2.gz VOKABFBTZDGDJD-YFKPBYRVSA-N 0 0 172.253 0.502 10 0 ACAERN CN(C=O)CC(F)(F)F 60259681 343352422 /nfs/dbraw/zinc/35/24/22/343352422.db2.gz ULMZDXUBYYBOOC-UHFFFAOYSA-N 0 0 141.092 0.637 10 0 ACAERN NC(=O)C[S@@](=O)Cc1ccccc1 60250797 343352428 /nfs/dbraw/zinc/35/24/28/343352428.db2.gz WGNNAPPMBJDZKT-CYBMUJFWSA-N 0 0 197.259 0.421 10 0 ACAERN CCCCN1CCNC1=O 60256617 343352432 /nfs/dbraw/zinc/35/24/32/343352432.db2.gz MQUNEIHOCJVWPL-UHFFFAOYSA-N 0 0 142.202 0.812 10 0 ACAERN CC(=O)N[C@@H]1CC1(C)C 60259519 343352484 /nfs/dbraw/zinc/35/24/84/343352484.db2.gz WVRHKWFZMFTAQS-ZCFIWIBFSA-N 0 0 127.187 0.921 10 0 ACAERN CCC[C@H]1NC(=S)N(C)C1=O 60258082 343352573 /nfs/dbraw/zinc/35/25/73/343352573.db2.gz VOKABFBTZDGDJD-RXMQYKEDSA-N 0 0 172.253 0.502 10 0 ACAERN CCNC(=O)C1(C)CC1 60249861 343352584 /nfs/dbraw/zinc/35/25/84/343352584.db2.gz FMKWEUWNHRVWJD-UHFFFAOYSA-N 0 0 127.187 0.923 10 0 ACAERN CCCN1CCNC1=O 60260724 343352635 /nfs/dbraw/zinc/35/26/35/343352635.db2.gz GMWOIURKQPTGNF-UHFFFAOYSA-N 0 0 128.175 0.422 10 0 ACAERN CN1CN[C@H](c2ccccc2)C1=O 60285617 343352706 /nfs/dbraw/zinc/35/27/06/343352706.db2.gz VYVZRFNLKGGURJ-SECBINFHSA-N 0 0 176.219 0.747 10 0 ACAERN CSC(=S)NC[C@@H](C)O 60269416 343352743 /nfs/dbraw/zinc/35/27/43/343352743.db2.gz SDZWOXPXNCWEOC-SCSAIBSYSA-N 0 0 165.283 0.605 10 0 ACAERN CC(=O)Cn1cccc(C)c1=O 60283690 343352779 /nfs/dbraw/zinc/35/27/79/343352779.db2.gz UJDUSDLPXQOORQ-UHFFFAOYSA-N 0 0 165.192 0.746 10 0 ACAERN CN1CN[C@@H](c2ccccc2)C1=O 60285618 343352915 /nfs/dbraw/zinc/35/29/15/343352915.db2.gz VYVZRFNLKGGURJ-VIFPVBQESA-N 0 0 176.219 0.747 10 0 ACAERN Cc1noc(Cn2ccnc2CO)n1 60280925 343352940 /nfs/dbraw/zinc/35/29/40/343352940.db2.gz PWVFDJNYEAZWTP-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN CC(=O)Nc1cc(O)ccc1N 60295665 343352953 /nfs/dbraw/zinc/35/29/53/343352953.db2.gz VKVVXTZWGXHDDQ-UHFFFAOYSA-N 0 0 166.180 0.933 10 0 ACAERN C[NH2+]C[C@@](C)(O)C(F)(F)F 60286164 343353007 /nfs/dbraw/zinc/35/30/07/343353007.db2.gz WWPPVBXIAINUCZ-SCSAIBSYSA-N 0 0 157.135 0.519 10 0 ACAERN CSC(=S)NC[C@H](C)O 60269414 343353029 /nfs/dbraw/zinc/35/30/29/343353029.db2.gz SDZWOXPXNCWEOC-BYPYZUCNSA-N 0 0 165.283 0.605 10 0 ACAERN [NH3+]CCOc1cccc(CC(=O)[O-])c1 60278679 343353040 /nfs/dbraw/zinc/35/30/40/343353040.db2.gz NPHPWOOUTYXHNJ-UHFFFAOYSA-N 0 0 195.218 0.651 10 0 ACAERN Cc1cc(Cn2ccnc2CO)no1 60280923 343353073 /nfs/dbraw/zinc/35/30/73/343353073.db2.gz QQQZNYYPNUXDMJ-UHFFFAOYSA-N 0 0 193.206 0.720 10 0 ACAERN C[NH2+]C[C@](C)(O)C(F)(F)F 60286165 343353081 /nfs/dbraw/zinc/35/30/81/343353081.db2.gz WWPPVBXIAINUCZ-BYPYZUCNSA-N 0 0 157.135 0.519 10 0 ACAERN C=CC(=O)NCc1ncc[nH]1 60310052 343353329 /nfs/dbraw/zinc/35/33/29/343353329.db2.gz AJSSLBQOKYTRTB-UHFFFAOYSA-N 0 0 151.169 0.212 10 0 ACAERN O=C1NC(=O)[C@H](c2ccsc2)N1 60392915 343353707 /nfs/dbraw/zinc/35/37/07/343353707.db2.gz XDHYEWMZMZUJDA-YFKPBYRVSA-N 0 0 182.204 0.629 10 0 ACAERN CNc1cc(OC)n(C)n1 60315613 343353727 /nfs/dbraw/zinc/35/37/27/343353727.db2.gz RUDQEJFIWJGWSY-UHFFFAOYSA-N 0 0 141.174 0.470 10 0 ACAERN COC(=O)N[C@@H](C)C(C)(C)O 60314785 343353728 /nfs/dbraw/zinc/35/37/28/343353728.db2.gz WSSDBVQTCYWXRE-YFKPBYRVSA-N 0 0 161.201 0.502 10 0 ACAERN C[C@@H]1OC(=O)NC1(C)C 60314782 343353747 /nfs/dbraw/zinc/35/37/47/343353747.db2.gz ZTQCGMBZVLKVSX-BYPYZUCNSA-N 0 0 129.159 0.893 10 0 ACAERN C[C@H]1OC(=O)NC1(C)C 60314781 343353778 /nfs/dbraw/zinc/35/37/78/343353778.db2.gz ZTQCGMBZVLKVSX-SCSAIBSYSA-N 0 0 129.159 0.893 10 0 ACAERN COC(=O)NC(C)(C)C(C)(C)O 60314784 343353813 /nfs/dbraw/zinc/35/38/13/343353813.db2.gz QMLLCBCTIVKWEO-UHFFFAOYSA-N 0 0 175.228 0.892 10 0 ACAERN COC(=O)N[C@H](C)C(C)(C)O 60314786 343353840 /nfs/dbraw/zinc/35/38/40/343353840.db2.gz WSSDBVQTCYWXRE-RXMQYKEDSA-N 0 0 161.201 0.502 10 0 ACAERN S=c1[nH]ncn1C[C@H]1CCOC1 61146918 343354929 /nfs/dbraw/zinc/35/49/29/343354929.db2.gz ASCFOWNYQRZRHF-ZCFIWIBFSA-N 0 0 185.252 0.977 10 0 ACAERN S=c1[nH]ncn1C[C@@H]1CCOC1 61146917 343354997 /nfs/dbraw/zinc/35/49/97/343354997.db2.gz ASCFOWNYQRZRHF-LURJTMIESA-N 0 0 185.252 0.977 10 0 ACAERN Cc1cc(NC[C@H](O)CO)ccc1F 61097174 343355050 /nfs/dbraw/zinc/35/50/50/343355050.db2.gz JATPNFBKGYMHQN-VIFPVBQESA-N 0 0 199.225 0.899 10 0 ACAERN O=C1CCN(C[C@@H]2CCOC2)C1 61146759 343355114 /nfs/dbraw/zinc/35/51/14/343355114.db2.gz XTZWWTIQAGJVEQ-QMMMGPOBSA-N 0 0 169.224 0.298 10 0 ACAERN O=C1CCN(C[C@H]2CCOC2)C1 61146760 343355214 /nfs/dbraw/zinc/35/52/14/343355214.db2.gz XTZWWTIQAGJVEQ-MRVPVSSYSA-N 0 0 169.224 0.298 10 0 ACAERN CCN1C[C@H](C)C(=O)NC1=O 61221127 343355524 /nfs/dbraw/zinc/35/55/24/343355524.db2.gz GXYNGVBEKWFYNE-YFKPBYRVSA-N 0 0 156.185 0.194 10 0 ACAERN CCN1C(=O)NC(=O)C[C@@H]1C 61213399 343355527 /nfs/dbraw/zinc/35/55/27/343355527.db2.gz UUOFUEUIFWCXQO-YFKPBYRVSA-N 0 0 156.185 0.337 10 0 ACAERN CNC(C)(C)c1nc(C)no1 61151343 343355651 /nfs/dbraw/zinc/35/56/51/343355651.db2.gz OFQDVFVSRZXUFV-UHFFFAOYSA-N 0 0 155.201 0.833 10 0 ACAERN CCN1C[C@@H](C)C(=O)NC1=O 61221128 343355683 /nfs/dbraw/zinc/35/56/83/343355683.db2.gz GXYNGVBEKWFYNE-RXMQYKEDSA-N 0 0 156.185 0.194 10 0 ACAERN CCN1C(=O)NC(=O)C[C@H]1C 61213398 343355707 /nfs/dbraw/zinc/35/57/07/343355707.db2.gz UUOFUEUIFWCXQO-RXMQYKEDSA-N 0 0 156.185 0.337 10 0 ACAERN Cc1cnc(CN2CCC(=O)C2)cn1 61321454 343356291 /nfs/dbraw/zinc/35/62/91/343356291.db2.gz CHDDMLHCQSADFC-UHFFFAOYSA-N 0 0 191.234 0.560 10 0 ACAERN Cc1cnc(CNC#N)cn1 61321046 343356305 /nfs/dbraw/zinc/35/63/05/343356305.db2.gz MZBSZGPVWVYHCY-UHFFFAOYSA-N 0 0 148.169 0.356 10 0 ACAERN Cc1cnc(CNC(N)=S)cn1 61321741 343356321 /nfs/dbraw/zinc/35/63/21/343356321.db2.gz PYYDKVVSTXMSDS-UHFFFAOYSA-N 0 0 182.252 0.118 10 0 ACAERN CC[C@H](N)c1nnc(C)o1 61496851 343356682 /nfs/dbraw/zinc/35/66/82/343356682.db2.gz UTARUDUTSNBAOM-YFKPBYRVSA-N 0 0 141.174 0.788 10 0 ACAERN CC[C@@H](N)c1nnc([C@H]2CCOC2)o1 61497381 343356686 /nfs/dbraw/zinc/35/66/86/343356686.db2.gz CDQKEULSLGURKC-NKWVEPMBSA-N 0 0 197.238 0.983 10 0 ACAERN NNCc1ccc2nccnc2c1 61413461 343356726 /nfs/dbraw/zinc/35/67/26/343356726.db2.gz LUWMYWAQVYWDAF-UHFFFAOYSA-N 0 0 174.207 0.593 10 0 ACAERN CC[C@@H](N)c1nnc(C)o1 61496852 343356771 /nfs/dbraw/zinc/35/67/71/343356771.db2.gz UTARUDUTSNBAOM-RXMQYKEDSA-N 0 0 141.174 0.788 10 0 ACAERN CC[C@H](N)c1nnc([C@@H]2CCOC2)o1 61497374 343356817 /nfs/dbraw/zinc/35/68/17/343356817.db2.gz CDQKEULSLGURKC-RQJHMYQMSA-N 0 0 197.238 0.983 10 0 ACAERN CC[C@@H](N)c1nnc([C@@H]2CCOC2)o1 61497377 343356976 /nfs/dbraw/zinc/35/69/76/343356976.db2.gz CDQKEULSLGURKC-RNFRBKRXSA-N 0 0 197.238 0.983 10 0 ACAERN O=C1NC(=O)[C@H]([C@H]2CC=CCC2)N1 61569535 343357180 /nfs/dbraw/zinc/35/71/80/343357180.db2.gz AMDCHKCCJPJQAY-BQBZGAKWSA-N 0 0 180.207 0.551 10 0 ACAERN COc1cc(C)c2c(c1)[C@@H](O)C(=O)N2 61568942 343357303 /nfs/dbraw/zinc/35/73/03/343357303.db2.gz BFQCCPKBGZAGQN-SECBINFHSA-N 0 0 193.202 0.989 10 0 ACAERN O=C1NC(=O)[C@@H]([C@@H]2CC=CCC2)N1 61569530 343357315 /nfs/dbraw/zinc/35/73/15/343357315.db2.gz AMDCHKCCJPJQAY-RNFRBKRXSA-N 0 0 180.207 0.551 10 0 ACAERN CC[C@H](NC)c1nnco1 61498137 343357323 /nfs/dbraw/zinc/35/73/23/343357323.db2.gz UFNJRVBEZGNAGW-YFKPBYRVSA-N 0 0 141.174 0.740 10 0 ACAERN O=C1C[C@]2(CCCSC2)C(=O)N1 61571972 343357327 /nfs/dbraw/zinc/35/73/27/343357327.db2.gz ALHRKXYRVKUVDR-QMMMGPOBSA-N 0 0 185.248 0.546 10 0 ACAERN CC[C@@H](NC)c1nnco1 61498140 343357397 /nfs/dbraw/zinc/35/73/97/343357397.db2.gz UFNJRVBEZGNAGW-RXMQYKEDSA-N 0 0 141.174 0.740 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CCCSC1 61572680 343357407 /nfs/dbraw/zinc/35/74/07/343357407.db2.gz NBMLTGVKJWBYMU-LURJTMIESA-N 0 0 175.253 0.556 10 0 ACAERN O=C1NC(=O)[C@H]([C@@H]2CC=CCC2)N1 61569534 343357413 /nfs/dbraw/zinc/35/74/13/343357413.db2.gz AMDCHKCCJPJQAY-RQJHMYQMSA-N 0 0 180.207 0.551 10 0 ACAERN O=C1NC(=O)[C@@H]([C@H]2CC=CCC2)N1 61569532 343357427 /nfs/dbraw/zinc/35/74/27/343357427.db2.gz AMDCHKCCJPJQAY-NKWVEPMBSA-N 0 0 180.207 0.551 10 0 ACAERN O=C1C[C@@]2(CCCSC2)C(=O)N1 61571970 343357503 /nfs/dbraw/zinc/35/75/03/343357503.db2.gz ALHRKXYRVKUVDR-MRVPVSSYSA-N 0 0 185.248 0.546 10 0 ACAERN C[C@@H]1C[C@H]1n1c(=O)[nH][nH]c1=S 61591274 343357978 /nfs/dbraw/zinc/35/79/78/343357978.db2.gz DQTFTUMELONENH-QWWZWVQMSA-N 0 0 171.225 0.815 10 0 ACAERN C[C@H]1C[C@@H]1n1c(=O)[nH][nH]c1=S 61591273 343357740 /nfs/dbraw/zinc/35/77/40/343357740.db2.gz DQTFTUMELONENH-IMJSIDKUSA-N 0 0 171.225 0.815 10 0 ACAERN CC(C)(C)n1c(=O)[nH][nH]c1=S 61591567 343357780 /nfs/dbraw/zinc/35/77/80/343357780.db2.gz UJQBBWDVRCSDFR-UHFFFAOYSA-N 0 0 173.241 0.989 10 0 ACAERN CCC(=O)Cn1ccc(=O)cc1 61628112 343357789 /nfs/dbraw/zinc/35/77/89/343357789.db2.gz GEBHXBIKOIFNLW-UHFFFAOYSA-N 0 0 165.192 0.827 10 0 ACAERN C[C@H]1C[C@H]1n1c(=O)[nH][nH]c1=S 61591275 343357872 /nfs/dbraw/zinc/35/78/72/343357872.db2.gz DQTFTUMELONENH-IUYQGCFVSA-N 0 0 171.225 0.815 10 0 ACAERN C[C@@H]1C[C@@H]1n1c(=O)[nH][nH]c1=S 61591272 343357910 /nfs/dbraw/zinc/35/79/10/343357910.db2.gz DQTFTUMELONENH-DMTCNVIQSA-N 0 0 171.225 0.815 10 0 ACAERN CC(C)Cn1c(=O)[nH][nH]c1=S 61591632 343357937 /nfs/dbraw/zinc/35/79/37/343357937.db2.gz ISQWICUQJJOTPT-UHFFFAOYSA-N 0 0 173.241 0.890 10 0 ACAERN O=c1[nH][nH]c(=S)n1C1CCC1 61591269 343357964 /nfs/dbraw/zinc/35/79/64/343357964.db2.gz UIBVDOZEPAUNFR-UHFFFAOYSA-N 0 0 171.225 0.959 10 0 ACAERN CCOC(=O)[C@@]1(O)CCCSC1 61590922 343357969 /nfs/dbraw/zinc/35/79/69/343357969.db2.gz VZBASTODQRAECC-MRVPVSSYSA-N 0 0 190.264 0.808 10 0 ACAERN O=c1[nH][nH]c(=S)n1-c1cccnc1 61591568 343358037 /nfs/dbraw/zinc/35/80/37/343358037.db2.gz UJMWGGCMUYBOHS-UHFFFAOYSA-N 0 0 194.219 0.244 10 0 ACAERN O[C@H](Cc1ncc[nH]1)C1CCOCC1 61673291 343358339 /nfs/dbraw/zinc/35/83/39/343358339.db2.gz JVEALOGKIVUIEH-SECBINFHSA-N 0 0 196.250 0.740 10 0 ACAERN S=C1N=NC(C2CCOCC2)N1 61673103 343358391 /nfs/dbraw/zinc/35/83/91/343358391.db2.gz AMOMIVNJWATZQD-UHFFFAOYSA-N 0 0 185.252 0.987 10 0 ACAERN NC(=S)c1ncccc1CO 61664018 343358399 /nfs/dbraw/zinc/35/83/99/343358399.db2.gz IYQRKQCEJZOBMD-UHFFFAOYSA-N 0 0 168.221 0.208 10 0 ACAERN CCc1nc(-c2ccnn2C)n[nH]1 61665592 343358415 /nfs/dbraw/zinc/35/84/15/343358415.db2.gz MAEGRLSKCJXADC-UHFFFAOYSA-N 0 0 177.211 0.768 10 0 ACAERN O=C(Cc1ncc[nH]1)C1CCOCC1 61671247 343358458 /nfs/dbraw/zinc/35/84/58/343358458.db2.gz XQVDFKOVKCFBBS-UHFFFAOYSA-N 0 0 194.234 0.948 10 0 ACAERN Cn1nccc1C1N=NC(=S)N1 61665606 343358536 /nfs/dbraw/zinc/35/85/36/343358536.db2.gz XDRRFUYADFPPNC-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)C1CCOCC1 61673290 343358546 /nfs/dbraw/zinc/35/85/46/343358546.db2.gz JVEALOGKIVUIEH-VIFPVBQESA-N 0 0 196.250 0.740 10 0 ACAERN C[C@H](N)c1nnc(C2CCOCC2)o1 61673857 343358961 /nfs/dbraw/zinc/35/89/61/343358961.db2.gz STQKNLDQMRPMOZ-LURJTMIESA-N 0 0 197.238 0.983 10 0 ACAERN N#CNCc1ccc2c(c1)OCO2 61674859 343359187 /nfs/dbraw/zinc/35/91/87/343359187.db2.gz OZEQMVRPAGIZGC-UHFFFAOYSA-N 0 0 176.175 0.986 10 0 ACAERN CC[C@@H](C(N)=O)n1cccn1 61679539 343359396 /nfs/dbraw/zinc/35/93/96/343359396.db2.gz TXLNXPKXGADNKS-LURJTMIESA-N 0 0 153.185 0.320 10 0 ACAERN C[C@@H](OC(C)(C)C)C(N)=O 61679816 343359449 /nfs/dbraw/zinc/35/94/49/343359449.db2.gz DHQGAHNKDBLBQK-RXMQYKEDSA-N 0 0 145.202 0.675 10 0 ACAERN CC[C@@H](C(N)=O)n1ccnc1 61679543 343359454 /nfs/dbraw/zinc/35/94/54/343359454.db2.gz SORITVAMOBTXLW-LURJTMIESA-N 0 0 153.185 0.320 10 0 ACAERN CC[C@@H](C(N)=O)n1nc(C)nc1C 61679567 343359496 /nfs/dbraw/zinc/35/94/96/343359496.db2.gz HLYVJTMVOBRAQD-ZETCQYMHSA-N 0 0 182.227 0.331 10 0 ACAERN CC[C@H](C(N)=O)n1ccnc1 61679544 343359506 /nfs/dbraw/zinc/35/95/06/343359506.db2.gz SORITVAMOBTXLW-ZCFIWIBFSA-N 0 0 153.185 0.320 10 0 ACAERN CC[C@H](C(N)=O)n1nc(C)cc1C 61679550 343359525 /nfs/dbraw/zinc/35/95/25/343359525.db2.gz UQWSYRQYYJWTEH-MRVPVSSYSA-N 0 0 181.239 0.936 10 0 ACAERN Cc1ncn([C@H](C)C(N)=O)c1C 61679596 343359529 /nfs/dbraw/zinc/35/95/29/343359529.db2.gz ATZQCUDYNUYLIZ-SSDOTTSWSA-N 0 0 167.212 0.546 10 0 ACAERN CC[C@H](C(N)=O)n1cccn1 61679540 343359551 /nfs/dbraw/zinc/35/95/51/343359551.db2.gz TXLNXPKXGADNKS-ZCFIWIBFSA-N 0 0 153.185 0.320 10 0 ACAERN CC[C@H](C(N)=O)n1cnc(C)c1C 61679598 343359558 /nfs/dbraw/zinc/35/95/58/343359558.db2.gz JBIQWVZIEGIKEK-MRVPVSSYSA-N 0 0 181.239 0.936 10 0 ACAERN Cc1nccn1[C@@H](C)C(N)=O 61679545 343359567 /nfs/dbraw/zinc/35/95/67/343359567.db2.gz HYVMMKUORWVRJL-YFKPBYRVSA-N 0 0 153.185 0.238 10 0 ACAERN CC[C@@H](C(N)=O)n1nc(C)cc1C 61679549 343359573 /nfs/dbraw/zinc/35/95/73/343359573.db2.gz UQWSYRQYYJWTEH-QMMMGPOBSA-N 0 0 181.239 0.936 10 0 ACAERN CC[C@H](C(N)=O)n1nc(C)nc1C 61679568 343359604 /nfs/dbraw/zinc/35/96/04/343359604.db2.gz HLYVJTMVOBRAQD-SSDOTTSWSA-N 0 0 182.227 0.331 10 0 ACAERN CC[C@@H](C(N)=O)n1cnc(C)c1C 61679597 343359613 /nfs/dbraw/zinc/35/96/13/343359613.db2.gz JBIQWVZIEGIKEK-QMMMGPOBSA-N 0 0 181.239 0.936 10 0 ACAERN C[C@@H](OC1CCC1)C(N)=O 61679974 343359703 /nfs/dbraw/zinc/35/97/03/343359703.db2.gz UJDWSAIJHBTJBA-RXMQYKEDSA-N 0 0 143.186 0.429 10 0 ACAERN C[C@H](OC(C)(C)C)C(N)=O 61679815 343359709 /nfs/dbraw/zinc/35/97/09/343359709.db2.gz DHQGAHNKDBLBQK-YFKPBYRVSA-N 0 0 145.202 0.675 10 0 ACAERN Cc1ncn([C@@H](C)C(N)=O)c1C 61679595 343359731 /nfs/dbraw/zinc/35/97/31/343359731.db2.gz ATZQCUDYNUYLIZ-ZETCQYMHSA-N 0 0 167.212 0.546 10 0 ACAERN C[C@H](OC1CCC1)C(N)=O 61679973 343359819 /nfs/dbraw/zinc/35/98/19/343359819.db2.gz UJDWSAIJHBTJBA-YFKPBYRVSA-N 0 0 143.186 0.429 10 0 ACAERN CCc1nnc(CN(C)C)[nH]1 63011989 343396872 /nfs/dbraw/zinc/39/68/72/343396872.db2.gz PNGZNDZMDIRFSD-UHFFFAOYSA-N 0 0 154.217 0.429 10 0 ACAERN CC1=CC(=O)N(c2cnoc2)C1=O 61685433 343360127 /nfs/dbraw/zinc/36/01/27/343360127.db2.gz CSHZJJFOXFASJA-UHFFFAOYSA-N 0 0 178.147 0.494 10 0 ACAERN Cc1ccnc(S[C@H](C)C(N)=O)n1 61680138 343360151 /nfs/dbraw/zinc/36/01/51/343360151.db2.gz HNCIWOIXEXNEKT-ZCFIWIBFSA-N 0 0 197.263 0.751 10 0 ACAERN Cc1cc(S[C@@H](C)C(N)=O)n(C)n1 61680143 343360156 /nfs/dbraw/zinc/36/01/56/343360156.db2.gz VIBDJHWPTSTNET-LURJTMIESA-N 0 0 199.279 0.694 10 0 ACAERN Cc1ccnc(S[C@@H](C)C(N)=O)n1 61680137 343360212 /nfs/dbraw/zinc/36/02/12/343360212.db2.gz HNCIWOIXEXNEKT-LURJTMIESA-N 0 0 197.263 0.751 10 0 ACAERN NC(=O)Nc1cnoc1 61685429 343360214 /nfs/dbraw/zinc/36/02/14/343360214.db2.gz QCMORDUBLPVSFM-UHFFFAOYSA-N 0 0 127.103 0.165 10 0 ACAERN O=C(Nc1ccon1)c1cn[nH]c1 61684385 343360280 /nfs/dbraw/zinc/36/02/80/343360280.db2.gz OZMUNXLIYXIKIG-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN CC(=O)CC(=O)Nc1cnoc1 61685490 343360317 /nfs/dbraw/zinc/36/03/17/343360317.db2.gz FLHMKNGMJUPDQX-UHFFFAOYSA-N 0 0 168.152 0.592 10 0 ACAERN Cc1cc(S[C@H](C)C(N)=O)n(C)n1 61680144 343360330 /nfs/dbraw/zinc/36/03/30/343360330.db2.gz VIBDJHWPTSTNET-ZCFIWIBFSA-N 0 0 199.279 0.694 10 0 ACAERN Cc1cc(C(=O)N2CC[C@@H](O)C2)no1 61704076 343360580 /nfs/dbraw/zinc/36/05/80/343360580.db2.gz XAWVRQQXUJUAMK-SSDOTTSWSA-N 0 0 196.206 0.190 10 0 ACAERN CCn1ccnc1C[C@H](C)O 63037807 343397456 /nfs/dbraw/zinc/39/74/56/343397456.db2.gz GZPSRBHTELLVOC-ZETCQYMHSA-N 0 0 154.213 0.826 10 0 ACAERN Cc1ccc(NCCC(N)=O)cc1N 61701265 343360792 /nfs/dbraw/zinc/36/07/92/343360792.db2.gz NKZROWVWLBHCBL-UHFFFAOYSA-N 0 0 193.250 0.865 10 0 ACAERN Cc1ccc(N(C)CC(N)=O)cc1N 61701181 343360895 /nfs/dbraw/zinc/36/08/95/343360895.db2.gz PYADRDMKSJMPEH-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN CCCNC(=O)N1CC[C@H](O)C1 61706609 343361197 /nfs/dbraw/zinc/36/11/97/343361197.db2.gz FGYVPWXJABVYDQ-ZETCQYMHSA-N 0 0 172.228 0.173 10 0 ACAERN O[C@@H]1CCN(Cc2ncccn2)C1 61708060 343361163 /nfs/dbraw/zinc/36/11/63/343361163.db2.gz GJOZXMGBJAYZCE-MRVPVSSYSA-N 0 0 179.223 0.043 10 0 ACAERN CC(C)NC(=O)N1CC[C@H](O)C1 61706641 343361202 /nfs/dbraw/zinc/36/12/02/343361202.db2.gz NYPIRHUCTIVFCS-ZETCQYMHSA-N 0 0 172.228 0.171 10 0 ACAERN Cc1cccnc1N1CC[C@@H](O)C1 61707557 343361258 /nfs/dbraw/zinc/36/12/58/343361258.db2.gz CHEVGDCTEAYXQQ-SECBINFHSA-N 0 0 178.235 0.961 10 0 ACAERN Cc1ccc(N2CC[C@H](O)C2)nc1 61707432 343361274 /nfs/dbraw/zinc/36/12/74/343361274.db2.gz WPHABGISVRQGJP-VIFPVBQESA-N 0 0 178.235 0.961 10 0 ACAERN Cc1cccnc1N1CC[C@H](O)C1 61707556 343361329 /nfs/dbraw/zinc/36/13/29/343361329.db2.gz CHEVGDCTEAYXQQ-VIFPVBQESA-N 0 0 178.235 0.961 10 0 ACAERN Cc1ccc(N2CC[C@@H](O)C2)nc1 61707433 343361335 /nfs/dbraw/zinc/36/13/35/343361335.db2.gz WPHABGISVRQGJP-SECBINFHSA-N 0 0 178.235 0.961 10 0 ACAERN CC(C)OC(=O)N1CC[C@@H](O)C1 61706640 343361352 /nfs/dbraw/zinc/36/13/52/343361352.db2.gz SHGSQZWVHKVCNC-SSDOTTSWSA-N 0 0 173.212 0.598 10 0 ACAERN CC(C)NC(=O)N1CC[C@@H](O)C1 61706642 343361361 /nfs/dbraw/zinc/36/13/61/343361361.db2.gz NYPIRHUCTIVFCS-SSDOTTSWSA-N 0 0 172.228 0.171 10 0 ACAERN C/C=C/C(=O)N1CC[C@@H](O)C1 61704619 343361363 /nfs/dbraw/zinc/36/13/63/343361363.db2.gz FYNQHUGVIFNTJI-TYWZFMJISA-N 0 0 155.197 0.156 10 0 ACAERN C/C=C/C=C/C(=O)N1CC[C@@H](O)C1 61704635 343361378 /nfs/dbraw/zinc/36/13/78/343361378.db2.gz ZFBFMBRHMUNOFP-GTKKCLNISA-N 0 0 181.235 0.712 10 0 ACAERN CCCNC(=O)N1CC[C@@H](O)C1 61706610 343361379 /nfs/dbraw/zinc/36/13/79/343361379.db2.gz FGYVPWXJABVYDQ-SSDOTTSWSA-N 0 0 172.228 0.173 10 0 ACAERN CCn1ccnc1N1CC[C@H](O)C1 61707558 343361395 /nfs/dbraw/zinc/36/13/95/343361395.db2.gz YBUFCBDJPAFFLT-QMMMGPOBSA-N 0 0 181.239 0.474 10 0 ACAERN CC(C)OC(=O)N1CC[C@H](O)C1 61706639 343361432 /nfs/dbraw/zinc/36/14/32/343361432.db2.gz SHGSQZWVHKVCNC-ZETCQYMHSA-N 0 0 173.212 0.598 10 0 ACAERN Nc1ccc(F)cc1N1CC[C@@H](O)C1 61709436 343361861 /nfs/dbraw/zinc/36/18/61/343361861.db2.gz BPDXTYHQULXRQI-MRVPVSSYSA-N 0 0 196.225 0.979 10 0 ACAERN CCc1nnc(CN2CC[C@@H](O)C2)o1 61708833 343362018 /nfs/dbraw/zinc/36/20/18/343362018.db2.gz GIFPWSCKVGKUJN-SSDOTTSWSA-N 0 0 197.238 0.199 10 0 ACAERN OCc1ccc(N2CC[C@@H](O)C2)cc1 61710835 343362222 /nfs/dbraw/zinc/36/22/22/343362222.db2.gz NLGAPFLBQLKBKC-LLVKDONJSA-N 0 0 193.246 0.750 10 0 ACAERN OCc1cccnc1N1CC[C@@H](O)C1 61711353 343362295 /nfs/dbraw/zinc/36/22/95/343362295.db2.gz MGAKZQOBNCYMJB-SECBINFHSA-N 0 0 194.234 0.145 10 0 ACAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C1 61710727 343362314 /nfs/dbraw/zinc/36/23/14/343362314.db2.gz FEQBEYZAXNRQKM-JGVFFNPUSA-N 0 0 187.239 0.162 10 0 ACAERN OCc1cccc(N2CC[C@@H](O)C2)n1 61711347 343362534 /nfs/dbraw/zinc/36/25/34/343362534.db2.gz WNQRRRDYXPMEKA-SECBINFHSA-N 0 0 194.234 0.145 10 0 ACAERN OCc1cccnc1N1CC[C@H](O)C1 61711352 343362556 /nfs/dbraw/zinc/36/25/56/343362556.db2.gz MGAKZQOBNCYMJB-VIFPVBQESA-N 0 0 194.234 0.145 10 0 ACAERN OCc1ccccc1N1CC[C@@H](O)C1 61710831 343362571 /nfs/dbraw/zinc/36/25/71/343362571.db2.gz LPSWXNHWIKGFTC-SNVBAGLBSA-N 0 0 193.246 0.750 10 0 ACAERN OCc1ccccc1N1CC[C@H](O)C1 61710830 343362613 /nfs/dbraw/zinc/36/26/13/343362613.db2.gz LPSWXNHWIKGFTC-JTQLQIEISA-N 0 0 193.246 0.750 10 0 ACAERN OCc1cccc(N2CC[C@H](O)C2)n1 61711346 343362620 /nfs/dbraw/zinc/36/26/20/343362620.db2.gz WNQRRRDYXPMEKA-VIFPVBQESA-N 0 0 194.234 0.145 10 0 ACAERN OCc1ccc(N2CC[C@H](O)C2)cc1 61710834 343362694 /nfs/dbraw/zinc/36/26/94/343362694.db2.gz NLGAPFLBQLKBKC-NSHDSACASA-N 0 0 193.246 0.750 10 0 ACAERN CC(C)n1ccnc(NN)c1=O 61760111 343362943 /nfs/dbraw/zinc/36/29/43/343362943.db2.gz NRWXETWTXXYJRX-UHFFFAOYSA-N 0 0 168.200 0.110 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nccn(C)c1=O 61752250 343363049 /nfs/dbraw/zinc/36/30/49/343363049.db2.gz WHQYVQWZPQHWQM-BQBZGAKWSA-N 0 0 179.223 0.601 10 0 ACAERN CC(C)(C)n1ccnc(NN)c1=O 61760116 343363054 /nfs/dbraw/zinc/36/30/54/343363054.db2.gz RQLNPFSIUWJPGK-UHFFFAOYSA-N 0 0 182.227 0.284 10 0 ACAERN CCn1cc[nH]c(=S)c1=O 61752732 343363116 /nfs/dbraw/zinc/36/31/16/343363116.db2.gz XAJBMVYAAOMYBL-UHFFFAOYSA-N 0 0 156.210 0.926 10 0 ACAERN CC(C)Cn1ccnc(NN)c1=O 61760117 343363192 /nfs/dbraw/zinc/36/31/92/343363192.db2.gz YTDTXIDMSNMSBP-UHFFFAOYSA-N 0 0 182.227 0.185 10 0 ACAERN C[C@H]1C[C@H]1Nc1nccn(C)c1=O 61752253 343363221 /nfs/dbraw/zinc/36/32/21/343363221.db2.gz WHQYVQWZPQHWQM-NKWVEPMBSA-N 0 0 179.223 0.601 10 0 ACAERN CCn1ccnc(NC)c1=O 61762023 343363376 /nfs/dbraw/zinc/36/33/76/343363376.db2.gz GPHKEWPDYLNCSI-UHFFFAOYSA-N 0 0 153.185 0.305 10 0 ACAERN CN1CCc2nc(CO)sc2C1 61802109 343363380 /nfs/dbraw/zinc/36/33/80/343363380.db2.gz HWCHTNGOFUSGSS-UHFFFAOYSA-N 0 0 184.264 0.623 10 0 ACAERN CC(C)n1ccnc(N)c1=O 61762582 343363385 /nfs/dbraw/zinc/36/33/85/343363385.db2.gz FAVDZODFHHACAF-UHFFFAOYSA-N 0 0 153.185 0.406 10 0 ACAERN CC(C)n1ccnc(NCCO)c1=O 61762484 343363459 /nfs/dbraw/zinc/36/34/59/343363459.db2.gz TTWMCIYLVOAQRL-UHFFFAOYSA-N 0 0 197.238 0.228 10 0 ACAERN C[C@@H](CO)N1C(=O)CC(C)(C)CC1=O 61824922 343364284 /nfs/dbraw/zinc/36/42/84/343364284.db2.gz STAZYZJFSZKILE-ZETCQYMHSA-N 0 0 199.250 0.542 10 0 ACAERN CC1(C)CC(=O)N(C[C@@H]2CO2)C(=O)C1 61828218 343364298 /nfs/dbraw/zinc/36/42/98/343364298.db2.gz QWGZADOCMRUGLC-SSDOTTSWSA-N 0 0 197.234 0.560 10 0 ACAERN CC[C@@H](CO)N1C(=O)CC(C)CC1=O 61828978 343364394 /nfs/dbraw/zinc/36/43/94/343364394.db2.gz XYMHWXHNIQGGAJ-QMMMGPOBSA-N 0 0 199.250 0.542 10 0 ACAERN CC1CC(=O)N([C@H](C)CO)C(=O)C1 61828989 343364403 /nfs/dbraw/zinc/36/44/03/343364403.db2.gz AFHYKCSTQUUOMD-SSDOTTSWSA-N 0 0 185.223 0.152 10 0 ACAERN CC1CC(=O)N(C[C@H](C)O)C(=O)C1 61828984 343364422 /nfs/dbraw/zinc/36/44/22/343364422.db2.gz PSDZTPZTTDHGLE-ZETCQYMHSA-N 0 0 185.223 0.152 10 0 ACAERN C[C@H](CO)N1C(=O)CC(C)(C)CC1=O 61824923 343364432 /nfs/dbraw/zinc/36/44/32/343364432.db2.gz STAZYZJFSZKILE-SSDOTTSWSA-N 0 0 199.250 0.542 10 0 ACAERN CC1CC(=O)N(C[C@@H](C)O)C(=O)C1 61828983 343364457 /nfs/dbraw/zinc/36/44/57/343364457.db2.gz PSDZTPZTTDHGLE-SSDOTTSWSA-N 0 0 185.223 0.152 10 0 ACAERN CC1CC(=O)N([C@@H](C)CO)C(=O)C1 61828988 343364459 /nfs/dbraw/zinc/36/44/59/343364459.db2.gz AFHYKCSTQUUOMD-ZETCQYMHSA-N 0 0 185.223 0.152 10 0 ACAERN CC(=O)CN1C(=O)CC(C)(C)CC1=O 61828311 343364470 /nfs/dbraw/zinc/36/44/70/343364470.db2.gz SMMPVOXBNMRNIL-UHFFFAOYSA-N 0 0 197.234 0.751 10 0 ACAERN CC1CC(=O)N(C(C)(C)CO)C(=O)C1 61828980 343364495 /nfs/dbraw/zinc/36/44/95/343364495.db2.gz PMKBFMYAEOKGOB-UHFFFAOYSA-N 0 0 199.250 0.542 10 0 ACAERN C[C@@H](O)CN1C(=O)CC(C)(C)CC1=O 61824918 343364498 /nfs/dbraw/zinc/36/44/98/343364498.db2.gz QVIISGTVVHGPBO-SSDOTTSWSA-N 0 0 199.250 0.542 10 0 ACAERN C[C@H](O)CN1C(=O)CC(C)(C)CC1=O 61824917 343364535 /nfs/dbraw/zinc/36/45/35/343364535.db2.gz QVIISGTVVHGPBO-ZETCQYMHSA-N 0 0 199.250 0.542 10 0 ACAERN CC(C)(C)C[C@@H](O)C(N)=O 61840727 343364748 /nfs/dbraw/zinc/36/47/48/343364748.db2.gz HQEBVCLHHGAGKO-RXMQYKEDSA-N 0 0 145.202 0.269 10 0 ACAERN CC(C)(C)C[C@H](O)C(N)=O 61840726 343364879 /nfs/dbraw/zinc/36/48/79/343364879.db2.gz HQEBVCLHHGAGKO-YFKPBYRVSA-N 0 0 145.202 0.269 10 0 ACAERN Cc1cccnc1-n1cnc(CN)n1 61843186 343365121 /nfs/dbraw/zinc/36/51/21/343365121.db2.gz HYAHQVICWHKVRA-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN CCCn1cnc(C(N)=S)n1 61843342 343365203 /nfs/dbraw/zinc/36/52/03/343365203.db2.gz NPQBJGRNXBXNSD-UHFFFAOYSA-N 0 0 170.241 0.322 10 0 ACAERN Cc1cccc(-n2cnc(CN)n2)n1 61843241 343365207 /nfs/dbraw/zinc/36/52/07/343365207.db2.gz BPKYTJCFLOXUAE-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN Cc1csc(-n2cnc(CN)n2)n1 61843211 343365267 /nfs/dbraw/zinc/36/52/67/343365267.db2.gz KXKDHDNQOIRAMK-UHFFFAOYSA-N 0 0 195.251 0.491 10 0 ACAERN CC(C)n1cnc(C(N)=S)n1 61843343 343365307 /nfs/dbraw/zinc/36/53/07/343365307.db2.gz OTGAUDYAVNOZPK-UHFFFAOYSA-N 0 0 170.241 0.493 10 0 ACAERN NC(=S)c1ncn(CC2CC2)n1 61843439 343365328 /nfs/dbraw/zinc/36/53/28/343365328.db2.gz MPMQOILLPZSTFH-UHFFFAOYSA-N 0 0 182.252 0.322 10 0 ACAERN Cc1ccc(-n2cnc(CN)n2)nc1 61843220 343365329 /nfs/dbraw/zinc/36/53/29/343365329.db2.gz MNLCENQXBVJJEA-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN COCc1nc(-c2nc[nH]n2)no1 61844444 343365362 /nfs/dbraw/zinc/36/53/62/343365362.db2.gz ITRBPTXSYBPXPA-UHFFFAOYSA-N 0 0 181.155 0.001 10 0 ACAERN NC(=S)c1ncn(CC(F)F)n1 61843257 343365379 /nfs/dbraw/zinc/36/53/79/343365379.db2.gz AGEDOURZCGJUOH-UHFFFAOYSA-N 0 0 192.194 0.177 10 0 ACAERN CC(C)(C)NC(=O)Nc1nc[nH]n1 61844783 343365736 /nfs/dbraw/zinc/36/57/36/343365736.db2.gz LLGDLQBRQUOUQM-UHFFFAOYSA-N 0 0 183.215 0.725 10 0 ACAERN CC(C)NC(=O)Nc1nc[nH]n1 61844775 343365816 /nfs/dbraw/zinc/36/58/16/343365816.db2.gz SZZZVVPUIBCMAD-UHFFFAOYSA-N 0 0 169.188 0.335 10 0 ACAERN Cc1c(N)cccc1-c1nc(N)n[nH]1 61857401 343365823 /nfs/dbraw/zinc/36/58/23/343365823.db2.gz VLHOONSRNFEFNK-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN Cc1ccnc(NCCC(N)=O)n1 61859009 343365871 /nfs/dbraw/zinc/36/58/71/343365871.db2.gz OXSPXGMBDLBNMH-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN CCCNC(=O)Nc1nc[nH]n1 61844782 343365856 /nfs/dbraw/zinc/36/58/56/343365856.db2.gz CBMRQKMDWBSXLD-UHFFFAOYSA-N 0 0 169.188 0.336 10 0 ACAERN O=C(Nc1nc[nH]n1)NC1CC1 61844787 343365864 /nfs/dbraw/zinc/36/58/64/343365864.db2.gz ONPJQLSWAUUOTD-UHFFFAOYSA-N 0 0 167.172 0.089 10 0 ACAERN NC(=O)N[C@@H]1CCC[C@H]1C(N)=S 61886128 343366140 /nfs/dbraw/zinc/36/61/40/343366140.db2.gz DQHOHDPHEKGNSQ-RFZPGFLSSA-N 0 0 187.268 0.110 10 0 ACAERN NC(=O)N[C@H]1CCC[C@H]1C(N)=S 61886131 343366220 /nfs/dbraw/zinc/36/62/20/343366220.db2.gz DQHOHDPHEKGNSQ-UHNVWZDZSA-N 0 0 187.268 0.110 10 0 ACAERN NC(=O)N[C@H]1CCC[C@@H]1C(N)=S 61886129 343366263 /nfs/dbraw/zinc/36/62/63/343366263.db2.gz DQHOHDPHEKGNSQ-WHFBIAKZSA-N 0 0 187.268 0.110 10 0 ACAERN NC(=O)N[C@@H]1CCC[C@@H]1C(N)=S 61886126 343366268 /nfs/dbraw/zinc/36/62/68/343366268.db2.gz DQHOHDPHEKGNSQ-CRCLSJGQSA-N 0 0 187.268 0.110 10 0 ACAERN Cn1cc(C[C@H](O)C(F)(F)F)cn1 61893912 343366530 /nfs/dbraw/zinc/36/65/30/343366530.db2.gz GVGWPSOTPYPCKF-LURJTMIESA-N 0 0 194.156 0.886 10 0 ACAERN Cn1cc(C[C@@H](O)C(F)(F)F)cn1 61893913 343366666 /nfs/dbraw/zinc/36/66/66/343366666.db2.gz GVGWPSOTPYPCKF-ZCFIWIBFSA-N 0 0 194.156 0.886 10 0 ACAERN CCc1csc(NCC(=O)NC)n1 61894382 343366688 /nfs/dbraw/zinc/36/66/88/343366688.db2.gz UEIWPFLJTWRIIY-UHFFFAOYSA-N 0 0 199.279 0.863 10 0 ACAERN CC[C@H](O)Cn1ccc(C)cc1=O 61909389 343367116 /nfs/dbraw/zinc/36/71/16/343367116.db2.gz XHIQBWACDUAISI-VIFPVBQESA-N 0 0 181.235 0.928 10 0 ACAERN C[C@@H]1CN(C(N)=S)CCCO1 61918907 343367154 /nfs/dbraw/zinc/36/71/54/343367154.db2.gz RLQUMCVLZPTTLY-ZCFIWIBFSA-N 0 0 174.269 0.341 10 0 ACAERN CC[C@@H](O)Cn1ccc(C)cc1=O 61909390 343367212 /nfs/dbraw/zinc/36/72/12/343367212.db2.gz XHIQBWACDUAISI-SECBINFHSA-N 0 0 181.235 0.928 10 0 ACAERN CC(=O)Cn1ccc(C)cc1=O 61909374 343367420 /nfs/dbraw/zinc/36/74/20/343367420.db2.gz PDRHEISYIIKWFQ-UHFFFAOYSA-N 0 0 165.192 0.746 10 0 ACAERN Cc1ccn(CCC(N)=O)c(=O)c1 61909614 343367441 /nfs/dbraw/zinc/36/74/41/343367441.db2.gz NPCNXTBWLQZQPF-UHFFFAOYSA-N 0 0 180.207 0.032 10 0 ACAERN C[C@H]1CN(C(N)=S)CCCO1 61918908 343367455 /nfs/dbraw/zinc/36/74/55/343367455.db2.gz RLQUMCVLZPTTLY-LURJTMIESA-N 0 0 174.269 0.341 10 0 ACAERN Cc1ccn(C[C@H](C)O)c(=O)c1 61909386 343367470 /nfs/dbraw/zinc/36/74/70/343367470.db2.gz DVBBYJLIZDHPQC-QMMMGPOBSA-N 0 0 167.208 0.538 10 0 ACAERN Cc1ccn(C[C@@H](C)O)c(=O)c1 61909385 343367492 /nfs/dbraw/zinc/36/74/92/343367492.db2.gz DVBBYJLIZDHPQC-MRVPVSSYSA-N 0 0 167.208 0.538 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1CCCOCC1 61919489 343367603 /nfs/dbraw/zinc/36/76/03/343367603.db2.gz PGZHBFYXZMVCJB-MRVPVSSYSA-N 0 0 187.239 0.572 10 0 ACAERN C[C@H](C[N@@H+]1CCCOCC1)C(=O)[O-] 61919497 343367607 /nfs/dbraw/zinc/36/76/07/343367607.db2.gz CSHYJAYEDZAQOS-MRVPVSSYSA-N 0 0 187.239 0.429 10 0 ACAERN CC(=O)CC(=O)N1CCCO[C@H](C)C1 61920643 343367614 /nfs/dbraw/zinc/36/76/14/343367614.db2.gz XXQAXRPCQCZZIU-SECBINFHSA-N 0 0 199.250 0.603 10 0 ACAERN CC(=O)CC(=O)N1CCCO[C@@H](C)C1 61920644 343367724 /nfs/dbraw/zinc/36/77/24/343367724.db2.gz XXQAXRPCQCZZIU-VIFPVBQESA-N 0 0 199.250 0.603 10 0 ACAERN CCC(=O)CN1CCCOCC1 61919965 343367752 /nfs/dbraw/zinc/36/77/52/343367752.db2.gz YAIRHIKBWAWXQG-UHFFFAOYSA-N 0 0 171.240 0.688 10 0 ACAERN CC(=O)[C@@H](C)N1CCCOCC1 61919979 343367821 /nfs/dbraw/zinc/36/78/21/343367821.db2.gz HSSBHBBTVHKULN-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN CC(=O)CN1CCCO[C@H](C)C1 61919874 343367891 /nfs/dbraw/zinc/36/78/91/343367891.db2.gz FCPURQLCLVAPKX-SECBINFHSA-N 0 0 171.240 0.686 10 0 ACAERN CC(=O)[C@H](C)N1CCCOCC1 61919978 343368008 /nfs/dbraw/zinc/36/80/08/343368008.db2.gz HSSBHBBTVHKULN-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN CC(=O)CN1CCCOCC1 61920001 343368050 /nfs/dbraw/zinc/36/80/50/343368050.db2.gz GRYRHJFHQNPMEK-UHFFFAOYSA-N 0 0 157.213 0.298 10 0 ACAERN CC(=O)CN1CCCO[C@@H](C)C1 61919875 343368107 /nfs/dbraw/zinc/36/81/07/343368107.db2.gz FCPURQLCLVAPKX-VIFPVBQESA-N 0 0 171.240 0.686 10 0 ACAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCN(C)C1 61991249 343368397 /nfs/dbraw/zinc/36/83/97/343368397.db2.gz RBOCRGRUSDALLH-SECBINFHSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCN(C)C1 61991250 343368834 /nfs/dbraw/zinc/36/88/34/343368834.db2.gz RBOCRGRUSDALLH-VIFPVBQESA-N 0 0 186.255 0.143 10 0 ACAERN Cc1nnc(C(=O)NC2CC2)o1 62024146 343369342 /nfs/dbraw/zinc/36/93/42/343369342.db2.gz CLWLQMMWPGXCEA-UHFFFAOYSA-N 0 0 167.168 0.270 10 0 ACAERN CN1CC[C@@](C(=O)[O-])([NH+]2CCCC2)C1 61992036 343369371 /nfs/dbraw/zinc/36/93/71/343369371.db2.gz RTBIHTXITZXSQG-SNVBAGLBSA-N 0 0 198.266 0.241 10 0 ACAERN N[C@]1(c2ncon2)CCN(C2CC2)C1 61991999 343369382 /nfs/dbraw/zinc/36/93/82/343369382.db2.gz KLHJVADWFOKYTQ-SECBINFHSA-N 0 0 194.238 0.092 10 0 ACAERN CN1CC[C@](C(=O)[O-])([NH+]2CCCC2)C1 61992037 343369648 /nfs/dbraw/zinc/36/96/48/343369648.db2.gz RTBIHTXITZXSQG-JTQLQIEISA-N 0 0 198.266 0.241 10 0 ACAERN COc1cc(CNC#N)ccn1 62070192 343369969 /nfs/dbraw/zinc/36/99/69/343369969.db2.gz PRRDZSOEEAKHLY-UHFFFAOYSA-N 0 0 163.180 0.661 10 0 ACAERN COCCCN(C)[C@H](C)C(=O)OC 62032318 343370090 /nfs/dbraw/zinc/37/00/90/343370090.db2.gz CGVFNGGILYMBQJ-MRVPVSSYSA-N 0 0 189.255 0.516 10 0 ACAERN COc1ccc(CNC#N)cn1 62070639 343370105 /nfs/dbraw/zinc/37/01/05/343370105.db2.gz FDHINJPSVBUUJH-UHFFFAOYSA-N 0 0 163.180 0.661 10 0 ACAERN NC(=O)CCSC1CCOCC1 62056300 343370127 /nfs/dbraw/zinc/37/01/27/343370127.db2.gz VWEUKAANIYOCJK-UHFFFAOYSA-N 0 0 189.280 0.774 10 0 ACAERN Cc1ccc(CNC#N)cn1 62053093 343370171 /nfs/dbraw/zinc/37/01/71/343370171.db2.gz QFNYNKKMLGNHDS-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN C[C@H](SC1CCOCC1)C(N)=O 62056295 343370187 /nfs/dbraw/zinc/37/01/87/343370187.db2.gz WIVKYXLFROGQTB-LURJTMIESA-N 0 0 189.280 0.772 10 0 ACAERN Cc1ccc(CNC(=S)NN)cn1 62055357 343370230 /nfs/dbraw/zinc/37/02/30/343370230.db2.gz HEWLTGVRTGMEGD-UHFFFAOYSA-N 0 0 196.279 0.228 10 0 ACAERN Cc1ccc(CNC(N)=S)cn1 62053771 343370282 /nfs/dbraw/zinc/37/02/82/343370282.db2.gz KZAXCHSRPWKOMH-UHFFFAOYSA-N 0 0 181.264 0.723 10 0 ACAERN COc1cc(CNC(N)=S)ccn1 62073808 343370336 /nfs/dbraw/zinc/37/03/36/343370336.db2.gz QUXIBEVTDSOVSG-UHFFFAOYSA-N 0 0 197.263 0.423 10 0 ACAERN COCCCN(C)[C@@H](C)C(=O)OC 62032314 343370422 /nfs/dbraw/zinc/37/04/22/343370422.db2.gz CGVFNGGILYMBQJ-QMMMGPOBSA-N 0 0 189.255 0.516 10 0 ACAERN COc1ccc(CNC(N)=S)cn1 62073809 343370644 /nfs/dbraw/zinc/37/06/44/343370644.db2.gz UDAQHTPIYIYFFN-UHFFFAOYSA-N 0 0 197.263 0.423 10 0 ACAERN CONS(=O)(=O)c1cccs1 62139398 343372006 /nfs/dbraw/zinc/37/20/06/343372006.db2.gz KBAUFLOEQRPLST-UHFFFAOYSA-N 0 0 193.249 0.588 10 0 ACAERN COCCCCNC(=O)N(C)C 62184470 343372242 /nfs/dbraw/zinc/37/22/42/343372242.db2.gz IDMUUZGNRXNTMW-UHFFFAOYSA-N 0 0 174.244 0.684 10 0 ACAERN Cc1ncc(NN)nc1C 62203232 343372251 /nfs/dbraw/zinc/37/22/51/343372251.db2.gz BGIGWJDRLZOVPW-UHFFFAOYSA-N 0 0 138.174 0.379 10 0 ACAERN Cc1cc(N)n(-c2cnccn2)n1 62203298 343372478 /nfs/dbraw/zinc/37/24/78/343372478.db2.gz FERIAIBOIHPBAB-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN O=C(Cc1ncc[nH]1)[C@@H]1CCCOC1 62229165 343372705 /nfs/dbraw/zinc/37/27/05/343372705.db2.gz ODTIXBBFZHOZKJ-MRVPVSSYSA-N 0 0 194.234 0.948 10 0 ACAERN O=C(Cc1ncc[nH]1)[C@H]1CCCOC1 62229166 343372747 /nfs/dbraw/zinc/37/27/47/343372747.db2.gz ODTIXBBFZHOZKJ-QMMMGPOBSA-N 0 0 194.234 0.948 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)[C@H]1CCCOC1 62239939 343372759 /nfs/dbraw/zinc/37/27/59/343372759.db2.gz CULKOXYQIVNODD-IUCAKERBSA-N 0 0 196.250 0.740 10 0 ACAERN O[C@H](Cc1ncc[nH]1)[C@H]1CCCOC1 62239941 343372879 /nfs/dbraw/zinc/37/28/79/343372879.db2.gz CULKOXYQIVNODD-DTWKUNHWSA-N 0 0 196.250 0.740 10 0 ACAERN O[C@H](Cc1ncc[nH]1)[C@@H]1CCCOC1 62239936 343372899 /nfs/dbraw/zinc/37/28/99/343372899.db2.gz CULKOXYQIVNODD-RKDXNWHRSA-N 0 0 196.250 0.740 10 0 ACAERN S=C1N=NC([C@H]2CCCOC2)N1 62238558 343372921 /nfs/dbraw/zinc/37/29/21/343372921.db2.gz KKPIYPITTVNRBM-YFKPBYRVSA-N 0 0 185.252 0.987 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)[C@@H]1CCCOC1 62239932 343372964 /nfs/dbraw/zinc/37/29/64/343372964.db2.gz CULKOXYQIVNODD-BDAKNGLRSA-N 0 0 196.250 0.740 10 0 ACAERN C[C@H](O)CN1CCn2ccnc2C1 62255197 343373140 /nfs/dbraw/zinc/37/31/40/343373140.db2.gz KAWITPHRDUZAET-QMMMGPOBSA-N 0 0 181.239 0.080 10 0 ACAERN CC[C@@H](CO)n1ccc(=O)c(O)c1C 62318242 343373150 /nfs/dbraw/zinc/37/31/50/343373150.db2.gz JIURXFJBNBVTRB-QMMMGPOBSA-N 0 0 197.234 0.806 10 0 ACAERN C[C@H](O)[C@@H](C)N1CCn2ccnc2C1 62255994 343373186 /nfs/dbraw/zinc/37/31/86/343373186.db2.gz MZRBKFXVRYXFII-BDAKNGLRSA-N 0 0 195.266 0.468 10 0 ACAERN c1cn2c(n1)CN(C[C@@H]1CO1)CC2 62251821 343373239 /nfs/dbraw/zinc/37/32/39/343373239.db2.gz SNRNHVARISYUPU-MRVPVSSYSA-N 0 0 179.223 0.098 10 0 ACAERN C=CC(=O)N1CCn2ccnc2C1 62252102 343373283 /nfs/dbraw/zinc/37/32/83/343373283.db2.gz CKZBBDYFTRHPFN-UHFFFAOYSA-N 0 0 177.207 0.411 10 0 ACAERN C[C@H](O)[C@H](C)N1CCn2ccnc2C1 62255992 343373344 /nfs/dbraw/zinc/37/33/44/343373344.db2.gz MZRBKFXVRYXFII-IUCAKERBSA-N 0 0 195.266 0.468 10 0 ACAERN CCC(=O)CN1CCn2ccnc2C1 62254253 343373378 /nfs/dbraw/zinc/37/33/78/343373378.db2.gz YDFYBFMSEODGLW-UHFFFAOYSA-N 0 0 193.250 0.678 10 0 ACAERN C[C@@H](O)CN1CCn2ccnc2C1 62255198 343373392 /nfs/dbraw/zinc/37/33/92/343373392.db2.gz KAWITPHRDUZAET-MRVPVSSYSA-N 0 0 181.239 0.080 10 0 ACAERN c1cn2c(n1)CN(C[C@H]1CO1)CC2 62251822 343373476 /nfs/dbraw/zinc/37/34/76/343373476.db2.gz SNRNHVARISYUPU-QMMMGPOBSA-N 0 0 179.223 0.098 10 0 ACAERN CCn1ncc2c(NC)ncnc21 62367320 343373954 /nfs/dbraw/zinc/37/39/54/343373954.db2.gz MBTARGLICXEVSK-UHFFFAOYSA-N 0 0 177.211 0.888 10 0 ACAERN Cn1ccnc1[C@H](O)c1cscn1 62361880 343374023 /nfs/dbraw/zinc/37/40/23/343374023.db2.gz STRKFDOYXWQTHS-SSDOTTSWSA-N 0 0 195.247 0.958 10 0 ACAERN Cn1ccnc1[C@@H](O)c1cscn1 62361885 343374029 /nfs/dbraw/zinc/37/40/29/343374029.db2.gz STRKFDOYXWQTHS-ZETCQYMHSA-N 0 0 195.247 0.958 10 0 ACAERN O=C(c1cscn1)N1CC[C@@H](O)C1 62358353 343374031 /nfs/dbraw/zinc/37/40/31/343374031.db2.gz YCMMCYPTRDAWGD-ZCFIWIBFSA-N 0 0 198.247 0.350 10 0 ACAERN NNCc1cscn1 62354729 343374064 /nfs/dbraw/zinc/37/40/64/343374064.db2.gz CVACAQWFJBGNDA-UHFFFAOYSA-N 0 0 129.188 0.106 10 0 ACAERN CCc1nc2n(c1C)CCNC2 62605602 343376693 /nfs/dbraw/zinc/37/66/93/343376693.db2.gz RNIXUCMVZSHUKQ-UHFFFAOYSA-N 0 0 165.240 0.857 10 0 ACAERN C1Cc2nc3n(c2C1)CCNC3 62605458 343376721 /nfs/dbraw/zinc/37/67/21/343376721.db2.gz STTIFOQAZUDYQI-UHFFFAOYSA-N 0 0 163.224 0.475 10 0 ACAERN CC(C)(C)NC(=O)[C@H]1COC(=O)N1 62634152 343376724 /nfs/dbraw/zinc/37/67/24/343376724.db2.gz TZLOYNAJWBOZNM-RXMQYKEDSA-N 0 0 186.211 0.010 10 0 ACAERN C1Cn2c(nc3c2COCC3)CN1 62605653 343376967 /nfs/dbraw/zinc/37/69/67/343376967.db2.gz BSGSMTLOYIADAZ-UHFFFAOYSA-N 0 0 179.223 0.059 10 0 ACAERN CC(C)(C)NC(=O)[C@@H]1COC(=O)N1 62634150 343377001 /nfs/dbraw/zinc/37/70/01/343377001.db2.gz TZLOYNAJWBOZNM-YFKPBYRVSA-N 0 0 186.211 0.010 10 0 ACAERN CC(C)OCn1cc(N)cn1 62701598 343377289 /nfs/dbraw/zinc/37/72/89/343377289.db2.gz UQUOSGMEEUFBLN-UHFFFAOYSA-N 0 0 155.201 0.848 10 0 ACAERN CC1(C)C[C@@H](O)OC1=O 62715244 343377948 /nfs/dbraw/zinc/37/79/48/343377948.db2.gz HRAKDBREDRNPNG-BYPYZUCNSA-N 0 0 130.143 0.278 10 0 ACAERN Cc1c(N)cccc1NCCO 62724274 343378691 /nfs/dbraw/zinc/37/86/91/343378691.db2.gz ILOOJNFJXDYWIW-UHFFFAOYSA-N 0 0 166.224 0.981 10 0 ACAERN Cc1c(N)cccc1NCC(N)=O 62724075 343378817 /nfs/dbraw/zinc/37/88/17/343378817.db2.gz LYWZWUXCHRKQIK-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN Cc1c(N)cccc1NCCC(N)=O 62724695 343378964 /nfs/dbraw/zinc/37/89/64/343378964.db2.gz XMTPDVDTBIDUFR-UHFFFAOYSA-N 0 0 193.250 0.865 10 0 ACAERN C[C@]1(Cc2ccco2)NC(=O)NC1=O 62772229 343379151 /nfs/dbraw/zinc/37/91/51/343379151.db2.gz XBOPGYKHGLGYNO-SECBINFHSA-N 0 0 194.190 0.420 10 0 ACAERN C[C@H](Cc1ccco1)NN 62772231 343379259 /nfs/dbraw/zinc/37/92/59/343379259.db2.gz HJJLOJVFSNQZBB-ZCFIWIBFSA-N 0 0 140.186 0.674 10 0 ACAERN C[C@@H](Cc1ccco1)NN 62772230 343379321 /nfs/dbraw/zinc/37/93/21/343379321.db2.gz HJJLOJVFSNQZBB-LURJTMIESA-N 0 0 140.186 0.674 10 0 ACAERN C[C@]1(Cc2ccco2)CC(=O)NC1=O 62770062 343379454 /nfs/dbraw/zinc/37/94/54/343379454.db2.gz MXVOYWHZBQDDCR-JTQLQIEISA-N 0 0 193.202 0.875 10 0 ACAERN C[C@@]1(Cc2ccco2)NC(=O)NC1=O 62772228 343379493 /nfs/dbraw/zinc/37/94/93/343379493.db2.gz XBOPGYKHGLGYNO-VIFPVBQESA-N 0 0 194.190 0.420 10 0 ACAERN CC[C@@H](N)c1nnc(-c2cn[nH]c2)o1 62780095 343379580 /nfs/dbraw/zinc/37/95/80/343379580.db2.gz QGKUKKVXCOBKNR-ZCFIWIBFSA-N 0 0 193.210 0.870 10 0 ACAERN Cn1ccnc1[C@@H](O)c1cc[nH]n1 62779857 343379584 /nfs/dbraw/zinc/37/95/84/343379584.db2.gz HNXZVNNUCLIRQN-ZETCQYMHSA-N 0 0 178.195 0.225 10 0 ACAERN S=c1nc(-c2cn[nH]c2)[nH][nH]1 62778019 343379586 /nfs/dbraw/zinc/37/95/86/343379586.db2.gz RMKKKPVQWDILQJ-UHFFFAOYSA-N 0 0 167.197 0.484 10 0 ACAERN CCn1ccnc1[C@H](N)c1cc[nH]n1 62779812 343379614 /nfs/dbraw/zinc/37/96/14/343379614.db2.gz JILYXTWTZZROGJ-MRVPVSSYSA-N 0 0 191.238 0.674 10 0 ACAERN C[C@H](N)c1nnc(-c2cc[nH]n2)o1 62780028 343379652 /nfs/dbraw/zinc/37/96/52/343379652.db2.gz GISYIXHSZOVDNF-BYPYZUCNSA-N 0 0 179.183 0.479 10 0 ACAERN OC1(c2cc[nH]n2)CC1 62780123 343379666 /nfs/dbraw/zinc/37/96/66/343379666.db2.gz HXNXJQABNNUPKH-UHFFFAOYSA-N 0 0 124.143 0.391 10 0 ACAERN Cn1ccnc1[C@H](O)c1cc[nH]n1 62779856 343379669 /nfs/dbraw/zinc/37/96/69/343379669.db2.gz HNXZVNNUCLIRQN-SSDOTTSWSA-N 0 0 178.195 0.225 10 0 ACAERN Cn1ccnc1C(=O)c1cn[nH]c1 62779801 343379681 /nfs/dbraw/zinc/37/96/81/343379681.db2.gz KSVDLYBMZXBJAI-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN C[C@H](N)c1nnc(-c2cn[nH]c2)o1 62780030 343379700 /nfs/dbraw/zinc/37/97/00/343379700.db2.gz JBHPNPKUACSSGU-BYPYZUCNSA-N 0 0 179.183 0.479 10 0 ACAERN Cc1nnc(-c2cc[nH]n2)[nH]1 62777996 343379730 /nfs/dbraw/zinc/37/97/30/343379730.db2.gz KPWFRNVFDSOXCY-UHFFFAOYSA-N 0 0 149.157 0.503 10 0 ACAERN Cc1nc(-c2cn[nH]c2)n[nH]1 62777995 343379762 /nfs/dbraw/zinc/37/97/62/343379762.db2.gz WNDUXTIXOMXVPS-UHFFFAOYSA-N 0 0 149.157 0.503 10 0 ACAERN Cn1ccnc1C(=O)c1cc[nH]n1 62779800 343379780 /nfs/dbraw/zinc/37/97/80/343379780.db2.gz DGYVBJJRQQTQMG-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN CCc1nc(-c2cn[nH]c2)n[nH]1 62777997 343379794 /nfs/dbraw/zinc/37/97/94/343379794.db2.gz MVQHAAQDLUAHMQ-UHFFFAOYSA-N 0 0 163.184 0.757 10 0 ACAERN CCn1ccnc1C(=O)c1cn[nH]c1 62779803 343379801 /nfs/dbraw/zinc/37/98/01/343379801.db2.gz BYBJTTVGDGXNPF-UHFFFAOYSA-N 0 0 190.206 0.857 10 0 ACAERN CCc1c(-c2cc[nH]n2)nn(C)c1N 62777794 343379805 /nfs/dbraw/zinc/37/98/05/343379805.db2.gz QFJVGAQNYCZVTA-UHFFFAOYSA-N 0 0 191.238 0.955 10 0 ACAERN Cc1c(-c2cc[nH]n2)nn(C)c1N 62777760 343379807 /nfs/dbraw/zinc/37/98/07/343379807.db2.gz FQVPOGJVHDAZJE-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN CC[C@H](N)c1nnc(-c2cn[nH]c2)o1 62780094 343379843 /nfs/dbraw/zinc/37/98/43/343379843.db2.gz QGKUKKVXCOBKNR-LURJTMIESA-N 0 0 193.210 0.870 10 0 ACAERN OC1(c2cn[nH]c2)CC1 62780122 343379881 /nfs/dbraw/zinc/37/98/81/343379881.db2.gz LHICEZDASUACNM-UHFFFAOYSA-N 0 0 124.143 0.391 10 0 ACAERN CCn1ccnc1C(=O)c1cc[nH]n1 62779802 343379882 /nfs/dbraw/zinc/37/98/82/343379882.db2.gz ABOVIMPXVWFUDE-UHFFFAOYSA-N 0 0 190.206 0.857 10 0 ACAERN CCc1nnc(-c2cc[nH]n2)[nH]1 62777998 343379885 /nfs/dbraw/zinc/37/98/85/343379885.db2.gz QMIJWHOPYXUWIE-UHFFFAOYSA-N 0 0 163.184 0.757 10 0 ACAERN Cc1c(-c2cc[nH]n2)noc1N 62777884 343379891 /nfs/dbraw/zinc/37/98/91/343379891.db2.gz MZQSBOZTQPEIHJ-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN CCn1cc(NC)cn1 62796693 343380036 /nfs/dbraw/zinc/38/00/36/343380036.db2.gz IHOYUFHPGKNPEJ-UHFFFAOYSA-N 0 0 125.175 0.945 10 0 ACAERN CCn1cc(NC)ccc1=O 62796562 343380317 /nfs/dbraw/zinc/38/03/17/343380317.db2.gz IVJVPKRHMHGOAN-UHFFFAOYSA-N 0 0 152.197 0.910 10 0 ACAERN CCn1cccc1C(=O)N1CC(O)C1 62809390 343380485 /nfs/dbraw/zinc/38/04/85/343380485.db2.gz NGUPGRYYDZDZNN-UHFFFAOYSA-N 0 0 194.234 0.325 10 0 ACAERN O=C(c1cccc(O)c1)N1CC(O)C1 62808565 343380510 /nfs/dbraw/zinc/38/05/10/343380510.db2.gz VLTSKYSWJGMOKF-UHFFFAOYSA-N 0 0 193.202 0.209 10 0 ACAERN CCc1ccc(C(=O)N2CC(O)C2)o1 62808361 343380568 /nfs/dbraw/zinc/38/05/68/343380568.db2.gz YGWBRHYZIJTQCJ-UHFFFAOYSA-N 0 0 195.218 0.659 10 0 ACAERN O=C(c1ccc(O)cc1)N1CC(O)C1 62808398 343380696 /nfs/dbraw/zinc/38/06/96/343380696.db2.gz GVOZTDFUZZNGRY-UHFFFAOYSA-N 0 0 193.202 0.209 10 0 ACAERN O=C([N-]C[C@H]1CCC[NH2+]1)C(F)(F)F 62810284 343380950 /nfs/dbraw/zinc/38/09/50/343380950.db2.gz HFOGDMOLFCZQEC-RXMQYKEDSA-N 0 0 196.172 0.417 10 0 ACAERN [NH3+]C1CC([N-]C(=O)C(F)(F)F)C1 62810218 343381080 /nfs/dbraw/zinc/38/10/80/343381080.db2.gz UBHPMAIQUOPQDG-UHFFFAOYSA-N 0 0 182.145 0.155 10 0 ACAERN O=C([N-]C[C@@H]1CCC[NH2+]1)C(F)(F)F 62810285 343381126 /nfs/dbraw/zinc/38/11/26/343381126.db2.gz HFOGDMOLFCZQEC-YFKPBYRVSA-N 0 0 196.172 0.417 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1n[nH]cc1N 62812187 343381331 /nfs/dbraw/zinc/38/13/31/343381331.db2.gz ORGDTFKFTOPXHU-UJURSFKZSA-N 0 0 180.211 0.130 10 0 ACAERN Nc1c[nH]nc1C(=O)N1CCCC1 62810478 343381348 /nfs/dbraw/zinc/38/13/48/343381348.db2.gz FDSKPXTWTVSKAM-UHFFFAOYSA-N 0 0 180.211 0.228 10 0 ACAERN Nc1c[nH]nc1C(=O)NC1CCCC1 62810497 343381371 /nfs/dbraw/zinc/38/13/71/343381371.db2.gz RRZSADYOFIAKPN-UHFFFAOYSA-N 0 0 194.238 0.664 10 0 ACAERN CC(C)(C)CNC(=O)c1n[nH]cc1N 62811858 343381382 /nfs/dbraw/zinc/38/13/82/343381382.db2.gz MDQQWCSUWAMLHQ-UHFFFAOYSA-N 0 0 196.254 0.768 10 0 ACAERN Nc1c[nH]nc1C(=O)N1CCCCC1 62810522 343381398 /nfs/dbraw/zinc/38/13/98/343381398.db2.gz FFGZITRJPXGFCG-UHFFFAOYSA-N 0 0 194.238 0.618 10 0 ACAERN CCC(C)(C)NC(=O)c1n[nH]cc1N 62810482 343381403 /nfs/dbraw/zinc/38/14/03/343381403.db2.gz BASOBUBMPDKMIZ-UHFFFAOYSA-N 0 0 196.254 0.910 10 0 ACAERN C[C@H]1CCN(C(=O)c2n[nH]cc2N)C1 62811886 343381406 /nfs/dbraw/zinc/38/14/06/343381406.db2.gz YDLMKYBQQZIOJI-LURJTMIESA-N 0 0 194.238 0.474 10 0 ACAERN CC(C)NC(=O)c1n[nH]cc1N 62810489 343381407 /nfs/dbraw/zinc/38/14/07/343381407.db2.gz HOWRHBVPCUDXCN-UHFFFAOYSA-N 0 0 168.200 0.130 10 0 ACAERN Nc1c[nH]nc1C(=O)Nc1cnoc1 62812235 343381413 /nfs/dbraw/zinc/38/14/13/343381413.db2.gz LESKYXKRAZCYBO-UHFFFAOYSA-N 0 0 193.166 0.232 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1n[nH]cc1N 62812186 343381448 /nfs/dbraw/zinc/38/14/48/343381448.db2.gz ORGDTFKFTOPXHU-INEUFUBQSA-N 0 0 180.211 0.130 10 0 ACAERN CN(C(=O)c1n[nH]cc1N)C1CC1 62810821 343381460 /nfs/dbraw/zinc/38/14/60/343381460.db2.gz ZPQCQFGOKWGDJH-UHFFFAOYSA-N 0 0 180.211 0.226 10 0 ACAERN C[C@@H]1CCN(C(=O)c2n[nH]cc2N)C1 62811885 343381462 /nfs/dbraw/zinc/38/14/62/343381462.db2.gz YDLMKYBQQZIOJI-ZCFIWIBFSA-N 0 0 194.238 0.474 10 0 ACAERN Nc1c[nH]nc1C(=O)NC1CCC1 62812183 343381465 /nfs/dbraw/zinc/38/14/65/343381465.db2.gz HWCMYBRSKBDPAG-UHFFFAOYSA-N 0 0 180.211 0.274 10 0 ACAERN CC(C)N(C)C(=O)c1n[nH]cc1N 62810518 343381482 /nfs/dbraw/zinc/38/14/82/343381482.db2.gz GFXVXAVSCMIDQD-UHFFFAOYSA-N 0 0 182.227 0.472 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1n[nH]cc1N 62812184 343381485 /nfs/dbraw/zinc/38/14/85/343381485.db2.gz ORGDTFKFTOPXHU-XINAWCOVSA-N 0 0 180.211 0.130 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1n[nH]cc1N 62812185 343381509 /nfs/dbraw/zinc/38/15/09/343381509.db2.gz ORGDTFKFTOPXHU-NJGYIYPDSA-N 0 0 180.211 0.130 10 0 ACAERN CC(C)[C@@H](C)NC(=O)c1n[nH]cc1N 62810800 343381542 /nfs/dbraw/zinc/38/15/42/343381542.db2.gz HIVYMAHTCUPJRS-ZCFIWIBFSA-N 0 0 196.254 0.766 10 0 ACAERN CCN(C)C(=O)c1n[nH]cc1N 62810819 343381552 /nfs/dbraw/zinc/38/15/52/343381552.db2.gz XOFGALAZIYPIJK-UHFFFAOYSA-N 0 0 168.200 0.084 10 0 ACAERN CC(C)(C)NC(=O)c1n[nH]cc1N 62810486 343381562 /nfs/dbraw/zinc/38/15/62/343381562.db2.gz VKTLNTCJZAPPRR-UHFFFAOYSA-N 0 0 182.227 0.520 10 0 ACAERN CC(C)[C@H](C)NC(=O)c1n[nH]cc1N 62810801 343381589 /nfs/dbraw/zinc/38/15/89/343381589.db2.gz HIVYMAHTCUPJRS-LURJTMIESA-N 0 0 196.254 0.766 10 0 ACAERN Nc1c[nH]nc1C(=O)Nc1ccon1 62812234 343381626 /nfs/dbraw/zinc/38/16/26/343381626.db2.gz XDSXRPQFTUVFKT-UHFFFAOYSA-N 0 0 193.166 0.232 10 0 ACAERN C=CC(=O)N1C[C@@H](C)CC1=O 62817834 343381768 /nfs/dbraw/zinc/38/17/68/343381768.db2.gz UCHAPHKAOOJBIO-LURJTMIESA-N 0 0 153.181 0.567 10 0 ACAERN C[C@H]1CC(=O)N(C[C@@H]2CO2)C1 62816662 343381776 /nfs/dbraw/zinc/38/17/76/343381776.db2.gz UVKJXDRSZXRLMI-NKWVEPMBSA-N 0 0 155.197 0.254 10 0 ACAERN NC(=O)N1CCNCc2ccccc21 62818619 343381795 /nfs/dbraw/zinc/38/17/95/343381795.db2.gz IYIILLCHAIJUMJ-UHFFFAOYSA-N 0 0 191.234 0.675 10 0 ACAERN C[C@@H](O)CN1C[C@H](C)CC1=O 62817033 343381803 /nfs/dbraw/zinc/38/18/03/343381803.db2.gz KEJOFYWLCYHOSA-RNFRBKRXSA-N 0 0 157.213 0.236 10 0 ACAERN OCc1c[nH]c(Cc2ccccn2)n1 62820461 343381841 /nfs/dbraw/zinc/38/18/41/343381841.db2.gz IRXHTOCDQRGTPP-UHFFFAOYSA-N 0 0 189.218 0.888 10 0 ACAERN C[C@@H]1CC(=O)N(CCCO)C1 62817031 343381868 /nfs/dbraw/zinc/38/18/68/343381868.db2.gz JSMBFJOLSVNTGI-SSDOTTSWSA-N 0 0 157.213 0.237 10 0 ACAERN CC(=O)CN1C[C@@H](C)CC1=O 62817004 343381871 /nfs/dbraw/zinc/38/18/71/343381871.db2.gz OZNMKENSHVNMAV-LURJTMIESA-N 0 0 155.197 0.444 10 0 ACAERN CC[C@H](O)CN1C[C@@H](C)CC1=O 62817043 343381874 /nfs/dbraw/zinc/38/18/74/343381874.db2.gz SWCZKZJWKHSXJA-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H](O)CN1C[C@H](C)CC1=O 62817042 343381879 /nfs/dbraw/zinc/38/18/79/343381879.db2.gz SWCZKZJWKHSXJA-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@H](O)CN1C[C@H](C)CC1=O 62817041 343381887 /nfs/dbraw/zinc/38/18/87/343381887.db2.gz SWCZKZJWKHSXJA-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN OCc1c[nH]c(-c2ncccn2)n1 62820482 343381894 /nfs/dbraw/zinc/38/18/94/343381894.db2.gz ZCZWUCNQYGQBEH-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN C[C@H](O)CN1C[C@@H](C)CC1=O 62817036 343381905 /nfs/dbraw/zinc/38/19/05/343381905.db2.gz KEJOFYWLCYHOSA-BQBZGAKWSA-N 0 0 157.213 0.236 10 0 ACAERN COC(=O)CN1C[C@@H](C)CC1=O 62816020 343381926 /nfs/dbraw/zinc/38/19/26/343381926.db2.gz BHZBHIAKPCRXRJ-LURJTMIESA-N 0 0 171.196 0.028 10 0 ACAERN C[C@@H]1CC(=O)N(C[C@@H]2CO2)C1 62816661 343381962 /nfs/dbraw/zinc/38/19/62/343381962.db2.gz UVKJXDRSZXRLMI-RNFRBKRXSA-N 0 0 155.197 0.254 10 0 ACAERN CC[C@@H](O)CN1C[C@@H](C)CC1=O 62817044 343381969 /nfs/dbraw/zinc/38/19/69/343381969.db2.gz SWCZKZJWKHSXJA-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@H]1CC(=O)N(CC(N)=S)C1 62816778 343381977 /nfs/dbraw/zinc/38/19/77/343381977.db2.gz ATDNCRVVPISIJI-YFKPBYRVSA-N 0 0 172.253 0.141 10 0 ACAERN C[C@H]1CC(=O)N(CCCO)C1 62817032 343382001 /nfs/dbraw/zinc/38/20/01/343382001.db2.gz JSMBFJOLSVNTGI-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN C=CC(=O)N1C[C@H](C)CC1=O 62817833 343382029 /nfs/dbraw/zinc/38/20/29/343382029.db2.gz UCHAPHKAOOJBIO-ZCFIWIBFSA-N 0 0 153.181 0.567 10 0 ACAERN CC(=O)CN1C[C@H](C)CC1=O 62817003 343382038 /nfs/dbraw/zinc/38/20/38/343382038.db2.gz OZNMKENSHVNMAV-ZCFIWIBFSA-N 0 0 155.197 0.444 10 0 ACAERN C[C@H]1CC(=O)N(C[C@H]2CO2)C1 62816664 343382062 /nfs/dbraw/zinc/38/20/62/343382062.db2.gz UVKJXDRSZXRLMI-BQBZGAKWSA-N 0 0 155.197 0.254 10 0 ACAERN C[C@@H]1CC(=O)N(C[C@H]2CO2)C1 62816663 343382066 /nfs/dbraw/zinc/38/20/66/343382066.db2.gz UVKJXDRSZXRLMI-RQJHMYQMSA-N 0 0 155.197 0.254 10 0 ACAERN COC(=O)CN1C[C@H](C)CC1=O 62816019 343382109 /nfs/dbraw/zinc/38/21/09/343382109.db2.gz BHZBHIAKPCRXRJ-ZCFIWIBFSA-N 0 0 171.196 0.028 10 0 ACAERN C[C@H](O)CN1C[C@H](C)CC1=O 62817035 343382111 /nfs/dbraw/zinc/38/21/11/343382111.db2.gz KEJOFYWLCYHOSA-RQJHMYQMSA-N 0 0 157.213 0.236 10 0 ACAERN C[C@H]1CC(=O)N(C[C@@H](C)O)C1 62817034 343382135 /nfs/dbraw/zinc/38/21/35/343382135.db2.gz KEJOFYWLCYHOSA-NKWVEPMBSA-N 0 0 157.213 0.236 10 0 ACAERN C[C@@H]1CC(=O)N(CC(N)=S)C1 62816777 343382142 /nfs/dbraw/zinc/38/21/42/343382142.db2.gz ATDNCRVVPISIJI-RXMQYKEDSA-N 0 0 172.253 0.141 10 0 ACAERN OCc1c[nH]c(Cc2ccncc2)n1 62820494 343382286 /nfs/dbraw/zinc/38/22/86/343382286.db2.gz BYLWDPDDULURFA-UHFFFAOYSA-N 0 0 189.218 0.888 10 0 ACAERN OCc1c[nH]c(N2CCCC2)n1 62820554 343382299 /nfs/dbraw/zinc/38/22/99/343382299.db2.gz XOHHYILUAITQLS-UHFFFAOYSA-N 0 0 167.212 0.502 10 0 ACAERN Cn1cc(-c2nc(CO)c[nH]2)cn1 62820564 343382311 /nfs/dbraw/zinc/38/23/11/343382311.db2.gz AXLBTZSUWMLWGF-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN OCc1c[nH]c([C@H]2CCOC2)n1 62820621 343382447 /nfs/dbraw/zinc/38/24/47/343382447.db2.gz FDDQCDSFSNGTNY-LURJTMIESA-N 0 0 168.196 0.406 10 0 ACAERN Cc1cc(F)c2[nH]c(=O)oc(=O)c2c1 62821902 343382539 /nfs/dbraw/zinc/38/25/39/343382539.db2.gz VKJDEABRFXKRRY-UHFFFAOYSA-N 0 0 195.149 0.929 10 0 ACAERN OCc1c[nH]c(N2CCCCC2)n1 62820557 343382547 /nfs/dbraw/zinc/38/25/47/343382547.db2.gz FBIXDTKSACCVTM-UHFFFAOYSA-N 0 0 181.239 0.892 10 0 ACAERN Cc1c(F)ccc2c(=O)oc(=O)[nH]c12 62821952 343382621 /nfs/dbraw/zinc/38/26/21/343382621.db2.gz IRNUTEKLUIBFAK-UHFFFAOYSA-N 0 0 195.149 0.929 10 0 ACAERN CSCc1nc(CO)c[nH]1 62820500 343382668 /nfs/dbraw/zinc/38/26/68/343382668.db2.gz VGOZRKBUMVTNLE-UHFFFAOYSA-N 0 0 158.226 0.765 10 0 ACAERN Nc1cc(F)ccc1C(=O)NCCO 62822973 343382673 /nfs/dbraw/zinc/38/26/73/343382673.db2.gz RRYFRMLPJVJRDP-UHFFFAOYSA-N 0 0 198.197 0.130 10 0 ACAERN OCc1c[nH]c(C2CCOCC2)n1 62820634 343382804 /nfs/dbraw/zinc/38/28/04/343382804.db2.gz FVWKFVHZACJDBM-UHFFFAOYSA-N 0 0 182.223 0.796 10 0 ACAERN Cc1ccc(F)c2c(=O)oc(=O)[nH]c12 62821899 343382839 /nfs/dbraw/zinc/38/28/39/343382839.db2.gz BRSGJWSCOQOZKW-UHFFFAOYSA-N 0 0 195.149 0.929 10 0 ACAERN OCc1c[nH]c([C@@H]2CCOC2)n1 62820620 343382842 /nfs/dbraw/zinc/38/28/42/343382842.db2.gz FDDQCDSFSNGTNY-ZCFIWIBFSA-N 0 0 168.196 0.406 10 0 ACAERN CNC(=O)c1ccc(F)cc1N 62822292 343382849 /nfs/dbraw/zinc/38/28/49/343382849.db2.gz QERIYCLVBBMTTL-UHFFFAOYSA-N 0 0 168.171 0.768 10 0 ACAERN CCC[C@]1(C(=O)[O-])CC[NH2+]C1 62878704 343383903 /nfs/dbraw/zinc/38/39/03/343383903.db2.gz SMFFFVFFMREUHT-QMMMGPOBSA-N 0 0 157.213 0.851 10 0 ACAERN O=C([O-])[C@@]1(Cc2ccco2)CC[NH2+]C1 62878546 343384010 /nfs/dbraw/zinc/38/40/10/343384010.db2.gz OSPPWDJSUFCDGR-SNVBAGLBSA-N 0 0 195.218 0.886 10 0 ACAERN O=C([O-])[C@]1(Cc2ccco2)CC[NH2+]C1 62878548 343384048 /nfs/dbraw/zinc/38/40/48/343384048.db2.gz OSPPWDJSUFCDGR-JTQLQIEISA-N 0 0 195.218 0.886 10 0 ACAERN CC[C@@]1(c2n[nH]c(=O)[n-]2)CCC[NH2+]C1 62872695 343384102 /nfs/dbraw/zinc/38/41/02/343384102.db2.gz FOOQVYOCBXZQDS-SECBINFHSA-N 0 0 196.254 0.129 10 0 ACAERN CC[C@]1(c2n[nH]c(=O)[n-]2)CCC[NH2+]C1 62872694 343384216 /nfs/dbraw/zinc/38/42/16/343384216.db2.gz FOOQVYOCBXZQDS-VIFPVBQESA-N 0 0 196.254 0.129 10 0 ACAERN CCC[C@@]1(C(=O)[O-])CC[NH2+]C1 62878706 343384258 /nfs/dbraw/zinc/38/42/58/343384258.db2.gz SMFFFVFFMREUHT-MRVPVSSYSA-N 0 0 157.213 0.851 10 0 ACAERN CCC[C@]1(c2n[nH]c(=O)[n-]2)CC[NH2+]C1 62921256 343385170 /nfs/dbraw/zinc/38/51/70/343385170.db2.gz ONTWWIYZWPJMJS-VIFPVBQESA-N 0 0 196.254 0.129 10 0 ACAERN CCC[C@@]1(c2n[nH]c(=O)[n-]2)CC[NH2+]C1 62921258 343385270 /nfs/dbraw/zinc/38/52/70/343385270.db2.gz ONTWWIYZWPJMJS-SECBINFHSA-N 0 0 196.254 0.129 10 0 ACAERN Cn1nnnc1NCc1ccncc1 62938928 343385568 /nfs/dbraw/zinc/38/55/68/343385568.db2.gz LLNCGGTZVJFRCS-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN Cn1nnnc1NCC(F)(F)F 62938906 343385575 /nfs/dbraw/zinc/38/55/75/343385575.db2.gz QCBLNOCIAUODMK-UHFFFAOYSA-N 0 0 181.121 0.184 10 0 ACAERN CCCNc1nnnn1C 62938864 343385595 /nfs/dbraw/zinc/38/55/95/343385595.db2.gz JLLBHBDXKRPRNR-UHFFFAOYSA-N 0 0 141.178 0.032 10 0 ACAERN CC[C@]1(C(=O)[O-])CC[N@H+](C)C1 62937189 343385669 /nfs/dbraw/zinc/38/56/69/343385669.db2.gz ONXLLMHXHPBLPR-QMMMGPOBSA-N 0 0 157.213 0.803 10 0 ACAERN CC[C@@]1(C(=O)[O-])CC[N@H+](C)C1 62937190 343385600 /nfs/dbraw/zinc/38/56/00/343385600.db2.gz ONXLLMHXHPBLPR-MRVPVSSYSA-N 0 0 157.213 0.803 10 0 ACAERN CC(C)[C@@H](C)Nc1nnnn1C 62938932 343385762 /nfs/dbraw/zinc/38/57/62/343385762.db2.gz CFGDWPZAYNQALZ-ZCFIWIBFSA-N 0 0 169.232 0.667 10 0 ACAERN CC(C)Nc1nnnn1C 62938865 343385790 /nfs/dbraw/zinc/38/57/90/343385790.db2.gz NCJCCJNQHFSYMJ-UHFFFAOYSA-N 0 0 141.178 0.030 10 0 ACAERN CC(C)[C@H](C)Nc1nnnn1C 62938933 343385807 /nfs/dbraw/zinc/38/58/07/343385807.db2.gz CFGDWPZAYNQALZ-LURJTMIESA-N 0 0 169.232 0.667 10 0 ACAERN C[C@H](Nc1nnnn1C)[C@@H]1CCCO1 62938967 343385822 /nfs/dbraw/zinc/38/58/22/343385822.db2.gz TUKVYCFJMQVHMG-BQBZGAKWSA-N 0 0 197.242 0.190 10 0 ACAERN C[C@@H](Nc1nnnn1C)[C@@H]1CCCO1 62938968 343386023 /nfs/dbraw/zinc/38/60/23/343386023.db2.gz TUKVYCFJMQVHMG-RQJHMYQMSA-N 0 0 197.242 0.190 10 0 ACAERN Cn1nnnc1Oc1cccc(N)c1 62939331 343386039 /nfs/dbraw/zinc/38/60/39/343386039.db2.gz OPHZOSDHMLDHKZ-UHFFFAOYSA-N 0 0 191.194 0.585 10 0 ACAERN CO[C@H]1CCC[C@@H]1Nc1nnnn1C 62939255 343386060 /nfs/dbraw/zinc/38/60/60/343386060.db2.gz NQHSAFXNXMVOCC-BQBZGAKWSA-N 0 0 197.242 0.190 10 0 ACAERN Cn1nnnc1N[C@@H]1CC1(C)C 62939245 343386079 /nfs/dbraw/zinc/38/60/79/343386079.db2.gz LEYJZGVRTOCSMS-RXMQYKEDSA-N 0 0 167.216 0.421 10 0 ACAERN C[C@@H](Nc1nnnn1C)[C@H]1CCCO1 62938970 343386082 /nfs/dbraw/zinc/38/60/82/343386082.db2.gz TUKVYCFJMQVHMG-RNFRBKRXSA-N 0 0 197.242 0.190 10 0 ACAERN CO[C@H]1CCC[C@H]1Nc1nnnn1C 62939254 343386093 /nfs/dbraw/zinc/38/60/93/343386093.db2.gz NQHSAFXNXMVOCC-RQJHMYQMSA-N 0 0 197.242 0.190 10 0 ACAERN C[C@H](Nc1nnnn1C)[C@H]1CCCO1 62938969 343386109 /nfs/dbraw/zinc/38/61/09/343386109.db2.gz TUKVYCFJMQVHMG-NKWVEPMBSA-N 0 0 197.242 0.190 10 0 ACAERN Cn1nnnc1NCC[C@@H]1CCCO1 62939069 343386120 /nfs/dbraw/zinc/38/61/20/343386120.db2.gz RICPDJUTNKEIGT-ZETCQYMHSA-N 0 0 197.242 0.191 10 0 ACAERN CC[C@@H](C)CNc1nnnn1C 62939306 343386198 /nfs/dbraw/zinc/38/61/98/343386198.db2.gz GWKSQKSYRHQJHO-ZCFIWIBFSA-N 0 0 169.232 0.668 10 0 ACAERN CC[C@H](C)CNc1nnnn1C 62939307 343386205 /nfs/dbraw/zinc/38/62/05/343386205.db2.gz GWKSQKSYRHQJHO-LURJTMIESA-N 0 0 169.232 0.668 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nnnn1C 62939285 343386222 /nfs/dbraw/zinc/38/62/22/343386222.db2.gz UKDGTXURMPSAGI-RFZPGFLSSA-N 0 0 153.189 0.030 10 0 ACAERN Cn1nnnc1NCC[C@H]1CCCO1 62939070 343386232 /nfs/dbraw/zinc/38/62/32/343386232.db2.gz RICPDJUTNKEIGT-SSDOTTSWSA-N 0 0 197.242 0.191 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nnnn1C 62939284 343386238 /nfs/dbraw/zinc/38/62/38/343386238.db2.gz UKDGTXURMPSAGI-WHFBIAKZSA-N 0 0 153.189 0.030 10 0 ACAERN C[C@H]1C[C@H]1Nc1nnnn1C 62939286 343386262 /nfs/dbraw/zinc/38/62/62/343386262.db2.gz UKDGTXURMPSAGI-CRCLSJGQSA-N 0 0 153.189 0.030 10 0 ACAERN C[C@@H](Nc1nnnn1C)c1ccco1 62938974 343386277 /nfs/dbraw/zinc/38/62/77/343386277.db2.gz IRWDICOSIARNCE-ZCFIWIBFSA-N 0 0 193.210 0.976 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nnnn1C 62939283 343386308 /nfs/dbraw/zinc/38/63/08/343386308.db2.gz UKDGTXURMPSAGI-UHNVWZDZSA-N 0 0 153.189 0.030 10 0 ACAERN Cn1nnnc1NC1(C)CCCC1 62939114 343386311 /nfs/dbraw/zinc/38/63/11/343386311.db2.gz AHNFPEQIBJDQOL-UHFFFAOYSA-N 0 0 181.243 0.955 10 0 ACAERN CO[C@@H]1CCC[C@@H]1Nc1nnnn1C 62939257 343386315 /nfs/dbraw/zinc/38/63/15/343386315.db2.gz NQHSAFXNXMVOCC-NKWVEPMBSA-N 0 0 197.242 0.190 10 0 ACAERN C[C@H](Nc1nnnn1C)c1ccco1 62938973 343386322 /nfs/dbraw/zinc/38/63/22/343386322.db2.gz IRWDICOSIARNCE-LURJTMIESA-N 0 0 193.210 0.976 10 0 ACAERN Cc1nnc(-c2cncc(N)c2)n1C 62947386 343386502 /nfs/dbraw/zinc/38/65/02/343386502.db2.gz XZRKNOQTGIUGLQ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN O=C([O-])CN1CCC[N@@H+]2CCC[C@@H]2C1 62941115 343386531 /nfs/dbraw/zinc/38/65/31/343386531.db2.gz MASXOFNQQXYUJU-SECBINFHSA-N 0 0 198.266 0.241 10 0 ACAERN O=C([O-])CN1CCC[N@@H+]2CCC[C@H]2C1 62941116 343386587 /nfs/dbraw/zinc/38/65/87/343386587.db2.gz MASXOFNQQXYUJU-VIFPVBQESA-N 0 0 198.266 0.241 10 0 ACAERN Cn1nnnc1Oc1ccc(O)cc1 62939480 343386707 /nfs/dbraw/zinc/38/67/07/343386707.db2.gz DXMASYLBRLSXMB-UHFFFAOYSA-N 0 0 192.178 0.708 10 0 ACAERN Nc1cncc(-c2nc(N)n[nH]2)c1 62947379 343386751 /nfs/dbraw/zinc/38/67/51/343386751.db2.gz VOGXMUUWBIEPJE-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN Nc1cncc(-c2ncno2)c1 62947321 343386762 /nfs/dbraw/zinc/38/67/62/343386762.db2.gz ZEFHKDOASCMWQI-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Cc1nc(-c2cncc(N)c2)n[nH]1 62947377 343386771 /nfs/dbraw/zinc/38/67/71/343386771.db2.gz DEBWBYHAXFKPMK-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CCn1cnnc1-c1cncc(N)c1 62947397 343386952 /nfs/dbraw/zinc/38/69/52/343386952.db2.gz HNTLXUAMYXKUIT-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN Cn1ncnc1-c1cncc(N)c1 62947401 343387078 /nfs/dbraw/zinc/38/70/78/343387078.db2.gz ABMVSJNMTNXASH-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCn1ncnc1-c1cncc(N)c1 62947402 343387140 /nfs/dbraw/zinc/38/71/40/343387140.db2.gz OHQMUONFHCTAMK-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN Nc1cncc(-c2nc[nH]n2)c1 62947395 343387180 /nfs/dbraw/zinc/38/71/80/343387180.db2.gz PTOHBUWZWJFNOY-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN O=C1CC([C@H]2CCOC2)CC(=O)N1 62950867 343387720 /nfs/dbraw/zinc/38/77/20/343387720.db2.gz LPLPSVJHMQIWKF-LURJTMIESA-N 0 0 183.207 0.076 10 0 ACAERN CC1(C2CC2)CC(=O)NC(=O)C1 62950812 343387740 /nfs/dbraw/zinc/38/77/40/343387740.db2.gz ZCALCJSECYKLOQ-UHFFFAOYSA-N 0 0 167.208 0.839 10 0 ACAERN O=C1CC([C@@H]2CCOC2)CC(=O)N1 62950866 343387752 /nfs/dbraw/zinc/38/77/52/343387752.db2.gz LPLPSVJHMQIWKF-ZCFIWIBFSA-N 0 0 183.207 0.076 10 0 ACAERN O=C1CC2(CCCSC2)CC(=O)N1 62950928 343387782 /nfs/dbraw/zinc/38/77/82/343387782.db2.gz NYXSXXSXLIKDJG-UHFFFAOYSA-N 0 0 199.275 0.936 10 0 ACAERN COCC1(C)CC(=O)NC(=O)C1 62950926 343387803 /nfs/dbraw/zinc/38/78/03/343387803.db2.gz COADPXLTBFWRSA-UHFFFAOYSA-N 0 0 171.196 0.076 10 0 ACAERN O=C1CC2(CCSC2)CC(=O)N1 62950773 343387836 /nfs/dbraw/zinc/38/78/36/343387836.db2.gz BUFUABATWGKTMY-UHFFFAOYSA-N 0 0 185.248 0.546 10 0 ACAERN CSCCC1CC(=O)NC(=O)C1 62950912 343387866 /nfs/dbraw/zinc/38/78/66/343387866.db2.gz MKTHGJHPYULDBZ-UHFFFAOYSA-N 0 0 187.264 0.792 10 0 ACAERN CCC[C@]1(O)CCS(=O)(=O)C1 62961759 343388154 /nfs/dbraw/zinc/38/81/54/343388154.db2.gz WSXLJEFMUKMEBR-ZETCQYMHSA-N 0 0 178.253 0.336 10 0 ACAERN CC(C)C[C@@]1(O)CCS(=O)(=O)C1 62961878 343388592 /nfs/dbraw/zinc/38/85/92/343388592.db2.gz AZEJVOXTZQPURG-QMMMGPOBSA-N 0 0 192.280 0.582 10 0 ACAERN CC(C)C[C@]1(O)CCS(=O)(=O)C1 62961877 343388765 /nfs/dbraw/zinc/38/87/65/343388765.db2.gz AZEJVOXTZQPURG-MRVPVSSYSA-N 0 0 192.280 0.582 10 0 ACAERN Cc1cccn(C[C@H](C)O)c1=O 62986167 343389365 /nfs/dbraw/zinc/38/93/65/343389365.db2.gz DXWWUDBCFLKWGG-QMMMGPOBSA-N 0 0 167.208 0.538 10 0 ACAERN Cc1cccn(C[C@@H](C)O)c1=O 62986166 343389378 /nfs/dbraw/zinc/38/93/78/343389378.db2.gz DXWWUDBCFLKWGG-MRVPVSSYSA-N 0 0 167.208 0.538 10 0 ACAERN CC[C@H](O)Cn1cccc(C)c1=O 62986170 343389441 /nfs/dbraw/zinc/38/94/41/343389441.db2.gz XTJUBARHYUAWLQ-VIFPVBQESA-N 0 0 181.235 0.928 10 0 ACAERN CC[C@@H](O)Cn1cccc(C)c1=O 62986171 343389553 /nfs/dbraw/zinc/38/95/53/343389553.db2.gz XTJUBARHYUAWLQ-SECBINFHSA-N 0 0 181.235 0.928 10 0 ACAERN Cc1cccn(CCC(N)=O)c1=O 62986391 343389599 /nfs/dbraw/zinc/38/95/99/343389599.db2.gz JXKVJQRCTMBVPF-UHFFFAOYSA-N 0 0 180.207 0.032 10 0 ACAERN CCCNC(=[NH2+])c1ncn[n-]1 62994648 343395409 /nfs/dbraw/zinc/39/54/09/343395409.db2.gz HSMRKXCTMALQMO-UHFFFAOYSA-N 0 0 153.189 0.130 10 0 ACAERN CNC(=N)c1ncccn1 62994495 343395470 /nfs/dbraw/zinc/39/54/70/343395470.db2.gz GXUPAQKJNPTPOU-UHFFFAOYSA-N 0 0 136.158 0.021 10 0 ACAERN CCNC(=N)c1ncccn1 62994578 343395542 /nfs/dbraw/zinc/39/55/42/343395542.db2.gz UEFSZRJILPWERC-UHFFFAOYSA-N 0 0 150.185 0.411 10 0 ACAERN CCCNC(=N)c1ncccn1 62994654 343395566 /nfs/dbraw/zinc/39/55/66/343395566.db2.gz ULRQWAOFOYELAG-UHFFFAOYSA-N 0 0 164.212 0.802 10 0 ACAERN N=C(NC1CC1)c1ncccn1 62994808 343395761 /nfs/dbraw/zinc/39/57/61/343395761.db2.gz WSNBVDDYQXXVMG-UHFFFAOYSA-N 0 0 162.196 0.554 10 0 ACAERN CC(C)CNC(=[NH2+])c1ncn[n-]1 62994983 343395782 /nfs/dbraw/zinc/39/57/82/343395782.db2.gz JOHDKDVVLCIDPS-UHFFFAOYSA-N 0 0 167.216 0.376 10 0 ACAERN CC(C)NC(=[NH2+])c1ncn[n-]1 62994725 343395927 /nfs/dbraw/zinc/39/59/27/343395927.db2.gz IZPMPPCZRRMKIZ-UHFFFAOYSA-N 0 0 153.189 0.128 10 0 ACAERN CC(C)NC(=N)c1ncccn1 62994731 343395939 /nfs/dbraw/zinc/39/59/39/343395939.db2.gz VOEBGCXRSWVHFF-UHFFFAOYSA-N 0 0 164.212 0.800 10 0 ACAERN CC(C)(C)NC(=[NH2+])c1ncn[n-]1 62994887 343395983 /nfs/dbraw/zinc/39/59/83/343395983.db2.gz KWYJAHWNUFLTCS-UHFFFAOYSA-N 0 0 167.216 0.518 10 0 ACAERN CC(C)NC(=N)c1cnccn1 62994733 343395993 /nfs/dbraw/zinc/39/59/93/343395993.db2.gz AGTXNDLPYDVWOO-UHFFFAOYSA-N 0 0 164.212 0.800 10 0 ACAERN N=C(c1ncccn1)N1CCOCC1 62995557 343396147 /nfs/dbraw/zinc/39/61/47/343396147.db2.gz UNQNMRAQBATCRW-UHFFFAOYSA-N 0 0 192.222 0.134 10 0 ACAERN [NH2+]=C(c1ncn[n-]1)N1CCCC1 62995374 343396153 /nfs/dbraw/zinc/39/61/53/343396153.db2.gz QZCOWJMHGPZCRS-UHFFFAOYSA-N 0 0 165.200 0.226 10 0 ACAERN CN(C)C(=N)c1ncccn1 62995188 343396162 /nfs/dbraw/zinc/39/61/62/343396162.db2.gz BVSCURMUOFKZCE-UHFFFAOYSA-N 0 0 150.185 0.364 10 0 ACAERN CN1CCN(C(=N)c2ccco2)CC1 62995599 343396198 /nfs/dbraw/zinc/39/61/98/343396198.db2.gz WQBFGNYKWAYBDA-UHFFFAOYSA-N 0 0 193.250 0.852 10 0 ACAERN [NH2+]=C(c1ncn[n-]1)N1CCCCC1 62995455 343396245 /nfs/dbraw/zinc/39/62/45/343396245.db2.gz FNPGAVMBVOAOPL-UHFFFAOYSA-N 0 0 179.227 0.616 10 0 ACAERN Cc1cc(OCC(N)=O)c(C)cc1N 62997684 343396460 /nfs/dbraw/zinc/39/64/60/343396460.db2.gz NADCOBVUOSMSKQ-UHFFFAOYSA-N 0 0 194.234 0.750 10 0 ACAERN NC(=O)c1cc(F)c(N)c(F)c1 63004997 343396786 /nfs/dbraw/zinc/39/67/86/343396786.db2.gz GNHDHWAQDLNJGQ-UHFFFAOYSA-N 0 0 172.134 0.646 10 0 ACAERN CN(C)CC1N=NC(=S)N1 63012031 343396803 /nfs/dbraw/zinc/39/68/03/343396803.db2.gz RNVRPVHPMQGKPE-UHFFFAOYSA-N 0 0 158.230 0.155 10 0 ACAERN NNc1c(F)cc(C(N)=O)cc1F 63007871 343396821 /nfs/dbraw/zinc/39/68/21/343396821.db2.gz IRMYHNGCKNOTIG-UHFFFAOYSA-N 0 0 187.149 0.349 10 0 ACAERN N#CN[C@@H](CO)c1ccccc1 63002201 343396923 /nfs/dbraw/zinc/39/69/23/343396923.db2.gz ZWKYABBXDQLANO-VIFPVBQESA-N 0 0 162.192 0.791 10 0 ACAERN OC[C@H](c1ccccc1)n1cnnc1 63001983 343396950 /nfs/dbraw/zinc/39/69/50/343396950.db2.gz PFPDSQLBNOLXJI-SNVBAGLBSA-N 0 0 189.218 0.860 10 0 ACAERN OC[C@@H](c1ccccc1)n1cnnc1 63001984 343396974 /nfs/dbraw/zinc/39/69/74/343396974.db2.gz PFPDSQLBNOLXJI-JTQLQIEISA-N 0 0 189.218 0.860 10 0 ACAERN CC(C)c1nnc(CN(C)C)[nH]1 63011991 343397017 /nfs/dbraw/zinc/39/70/17/343397017.db2.gz BDKBXZHKHIPNQV-UHFFFAOYSA-N 0 0 168.244 0.990 10 0 ACAERN CC[C@@H](O)Cc1nccn1C 63039097 343397222 /nfs/dbraw/zinc/39/72/22/343397222.db2.gz WYVSJSGAVJZHRM-SSDOTTSWSA-N 0 0 154.213 0.734 10 0 ACAERN C[C@H](O)Cc1nccn1C 63037804 343397265 /nfs/dbraw/zinc/39/72/65/343397265.db2.gz ZBJQBMBMIQREEP-LURJTMIESA-N 0 0 140.186 0.343 10 0 ACAERN CC[C@H](O)Cc1nccn1C 63039096 343397288 /nfs/dbraw/zinc/39/72/88/343397288.db2.gz WYVSJSGAVJZHRM-ZETCQYMHSA-N 0 0 154.213 0.734 10 0 ACAERN C[C@@H](O)Cc1nccn1C 63037805 343397396 /nfs/dbraw/zinc/39/73/96/343397396.db2.gz ZBJQBMBMIQREEP-ZCFIWIBFSA-N 0 0 140.186 0.343 10 0 ACAERN CCn1ccnc1C[C@@H](C)O 63037806 343397452 /nfs/dbraw/zinc/39/74/52/343397452.db2.gz GZPSRBHTELLVOC-SSDOTTSWSA-N 0 0 154.213 0.826 10 0 ACAERN C[C@@H](c1cnccn1)[C@@H](C)O 63039746 343397715 /nfs/dbraw/zinc/39/77/15/343397715.db2.gz RXXNFZULICKGDZ-RNFRBKRXSA-N 0 0 152.197 0.961 10 0 ACAERN C[C@@H](O)[C@H](C)c1cnccn1 63039747 343397708 /nfs/dbraw/zinc/39/77/08/343397708.db2.gz RXXNFZULICKGDZ-NKWVEPMBSA-N 0 0 152.197 0.961 10 0 ACAERN C[C@H](O)[C@@H](C)c1cnccn1 63039748 343397775 /nfs/dbraw/zinc/39/77/75/343397775.db2.gz RXXNFZULICKGDZ-RQJHMYQMSA-N 0 0 152.197 0.961 10 0 ACAERN C[C@H](O)[C@H](C)c1cnccn1 63039749 343397803 /nfs/dbraw/zinc/39/78/03/343397803.db2.gz RXXNFZULICKGDZ-BQBZGAKWSA-N 0 0 152.197 0.961 10 0 ACAERN CC(C)[C@H](O)Cc1nccn1C 63039346 343397831 /nfs/dbraw/zinc/39/78/31/343397831.db2.gz BRPXGXGAHMTPLL-MRVPVSSYSA-N 0 0 168.240 0.980 10 0 ACAERN CC(C)[C@@H](O)Cc1nccn1C 63039347 343397921 /nfs/dbraw/zinc/39/79/21/343397921.db2.gz BRPXGXGAHMTPLL-QMMMGPOBSA-N 0 0 168.240 0.980 10 0 ACAERN COC(=O)CNc1ncc(C)cn1 63048524 343398185 /nfs/dbraw/zinc/39/81/85/343398185.db2.gz KPFKJSJYNCSCDO-UHFFFAOYSA-N 0 0 181.195 0.370 10 0 ACAERN O=C1NC(=O)[C@@H](c2ccoc2)N1 63047552 343398340 /nfs/dbraw/zinc/39/83/40/343398340.db2.gz BPLRBENVEUXSAX-RXMQYKEDSA-N 0 0 166.136 0.160 10 0 ACAERN Cc1cnc(NCCC(N)=O)nc1 63048612 343398603 /nfs/dbraw/zinc/39/86/03/343398603.db2.gz BTGIQLBBSOQXSZ-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN COC(=O)[C@@H](C)Nc1ncc(C)cn1 63048588 343398669 /nfs/dbraw/zinc/39/86/69/343398669.db2.gz BEOINPNTBDQFFB-SSDOTTSWSA-N 0 0 195.222 0.758 10 0 ACAERN Cc1cnc(-n2ccc(N)n2)nc1 63049190 343398672 /nfs/dbraw/zinc/39/86/72/343398672.db2.gz CTEYFLRXUSALFC-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC(=O)Cn1cc(C)cnc1=O 63050102 343398678 /nfs/dbraw/zinc/39/86/78/343398678.db2.gz CXPVDRFHNUZMIW-UHFFFAOYSA-N 0 0 166.180 0.141 10 0 ACAERN CCC(=O)Cn1cc(C)cnc1=O 63050064 343398719 /nfs/dbraw/zinc/39/87/19/343398719.db2.gz GLAQEYHMTAZKBQ-UHFFFAOYSA-N 0 0 180.207 0.531 10 0 ACAERN Cc1cnc(-n2cc(N)cn2)nc1 63049187 343398729 /nfs/dbraw/zinc/39/87/29/343398729.db2.gz UDOUMJWHUFNKCY-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC[C@@H](O)Cn1cc(C)cnc1=O 63050119 343398740 /nfs/dbraw/zinc/39/87/40/343398740.db2.gz YBGYGARFTCJIKH-MRVPVSSYSA-N 0 0 182.223 0.323 10 0 ACAERN Cc1cnc(=O)n(CCC(N)=S)c1 63049984 343398760 /nfs/dbraw/zinc/39/87/60/343398760.db2.gz UEMGRFPUUBPYPH-UHFFFAOYSA-N 0 0 197.263 0.228 10 0 ACAERN CNC(=O)c1ccc(NN)c(C)c1 63059073 343399073 /nfs/dbraw/zinc/39/90/73/343399073.db2.gz GNGGQHCNALZWHZ-UHFFFAOYSA-N 0 0 179.223 0.640 10 0 ACAERN Cc1cc(C(=O)N(C)C)ccc1NN 63058910 343399260 /nfs/dbraw/zinc/39/92/60/343399260.db2.gz HAAMVLXUBXUSBP-UHFFFAOYSA-N 0 0 193.250 0.982 10 0 ACAERN Cc1cc(C(N)=O)ccc1NN 63059364 343399308 /nfs/dbraw/zinc/39/93/08/343399308.db2.gz ULAKNFADHWWBMH-UHFFFAOYSA-N 0 0 165.196 0.380 10 0 ACAERN CC1(C)CCCN1S(N)(=O)=O 63072101 343400340 /nfs/dbraw/zinc/40/03/40/343400340.db2.gz YVOYPIPPSSDQML-UHFFFAOYSA-N 0 0 178.257 0.064 10 0 ACAERN OC1(c2cncnc2)CCOCC1 63076845 343401453 /nfs/dbraw/zinc/40/14/53/343401453.db2.gz KWBKYNDZLGRQRX-UHFFFAOYSA-N 0 0 180.207 0.475 10 0 ACAERN Cn1cc(CC2(O)CCOCC2)cn1 63076841 343401466 /nfs/dbraw/zinc/40/14/66/343401466.db2.gz NPMPVBYILFLTQR-UHFFFAOYSA-N 0 0 196.250 0.504 10 0 ACAERN Cn1ncc2c(Cl)nc(CO)nc21 63078753 343401592 /nfs/dbraw/zinc/40/15/92/343401592.db2.gz WZNZEWDLFXYOLH-UHFFFAOYSA-N 0 0 198.613 0.509 10 0 ACAERN O=C1CCN(CCC(F)(F)F)C1=O 63100376 343402271 /nfs/dbraw/zinc/40/22/71/343402271.db2.gz HPDUDVDKLYGJOY-UHFFFAOYSA-N 0 0 195.140 0.740 10 0 ACAERN NC(=S)NCCC(F)(F)F 63100471 343402381 /nfs/dbraw/zinc/40/23/81/343402381.db2.gz OMUWAGNVWVHLFA-UHFFFAOYSA-N 0 0 172.175 0.772 10 0 ACAERN NNC(=S)NCCC(F)(F)F 63100687 343402458 /nfs/dbraw/zinc/40/24/58/343402458.db2.gz MELQNRYXMUKTJW-UHFFFAOYSA-N 0 0 187.190 0.277 10 0 ACAERN NC(=S)NCCc1nccs1 63134404 343403014 /nfs/dbraw/zinc/40/30/14/343403014.db2.gz SUFCLLCBFPZCCI-UHFFFAOYSA-N 0 0 187.293 0.519 10 0 ACAERN O=C1CCN(CCc2nccs2)C1 63134134 343403175 /nfs/dbraw/zinc/40/31/75/343403175.db2.gz XJPDCBURLFJDMP-UHFFFAOYSA-N 0 0 196.275 0.960 10 0 ACAERN NNC(=S)NCc1ccsc1 63153210 343403379 /nfs/dbraw/zinc/40/33/79/343403379.db2.gz JBDMPQJREWWDGJ-UHFFFAOYSA-N 0 0 187.293 0.586 10 0 ACAERN COc1ccc(N)c(NC(N)=O)c1 63212526 343406215 /nfs/dbraw/zinc/40/62/15/343406215.db2.gz RCCFGQXYTZQRDK-UHFFFAOYSA-N 0 0 181.195 0.768 10 0 ACAERN NC(=O)Nc1cc(F)ccc1N 63202504 343406251 /nfs/dbraw/zinc/40/62/51/343406251.db2.gz IIYNYXSEGKLQDY-UHFFFAOYSA-N 0 0 169.159 0.899 10 0 ACAERN Nc1ccc(-c2ncno2)cn1 63216184 343406425 /nfs/dbraw/zinc/40/64/25/343406425.db2.gz ARAPTKPVNWWKFT-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1nccnc1C(=O)OC1CCC1 63216693 343406435 /nfs/dbraw/zinc/40/64/35/343406435.db2.gz MFQSYLYJZHZNHG-UHFFFAOYSA-N 0 0 193.206 0.768 10 0 ACAERN Cn1ncnc1-c1ccc(N)nc1 63216349 343406535 /nfs/dbraw/zinc/40/65/35/343406535.db2.gz GACFALBCYZPLDI-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1nnc(-c2nccnc2N)n1C 63216299 343406595 /nfs/dbraw/zinc/40/65/95/343406595.db2.gz FRJDMCWCJPYQIP-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cc1nc(-c2ccc(N)nc2)n[nH]1 63216283 343406656 /nfs/dbraw/zinc/40/66/56/343406656.db2.gz AUNMGGXHJJJNFW-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CSCCC(=O)Nc1nc[nH]n1 63244249 343406671 /nfs/dbraw/zinc/40/66/71/343406671.db2.gz XDLGGQLAKFVQFX-UHFFFAOYSA-N 0 0 186.240 0.496 10 0 ACAERN Cc1nnc(-c2ccc(N)nc2)n1C 63216300 343406691 /nfs/dbraw/zinc/40/66/91/343406691.db2.gz PXEMCQVOOSOWNF-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCn1ncnc1-c1ccc(N)nc1 63216352 343406717 /nfs/dbraw/zinc/40/67/17/343406717.db2.gz UPKKKNYNGXTVJW-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CCn1cnnc1-c1ccc(N)nc1 63216326 343406787 /nfs/dbraw/zinc/40/67/87/343406787.db2.gz UFEQABFIUIIZAG-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN Nc1ccc(-c2nc(N)n[nH]2)cn1 63216287 343406820 /nfs/dbraw/zinc/40/68/20/343406820.db2.gz LTCITDHHPVAXRV-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN Nc1nccnc1-c1ncno1 63216183 343406824 /nfs/dbraw/zinc/40/68/24/343406824.db2.gz UMDVVKSBPQUGTK-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN Cc1nnc(-c2nccnc2N)[nH]1 63216282 343406834 /nfs/dbraw/zinc/40/68/34/343406834.db2.gz ZQONMIDMEAZFLJ-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN Cc1nc2ccoc2c(=O)[nH]1 64033917 343407211 /nfs/dbraw/zinc/40/72/11/343407211.db2.gz JMRWFQHUTGWTFA-UHFFFAOYSA-N 0 0 150.137 0.825 10 0 ACAERN Nc1cnc(Br)c(=O)[nH]1 64034251 343407265 /nfs/dbraw/zinc/40/72/65/343407265.db2.gz QCPFIGCTVGGYJM-UHFFFAOYSA-N 0 0 190.000 0.115 10 0 ACAERN CNC(=O)Nc1cccnc1N(C)C 64554080 343407531 /nfs/dbraw/zinc/40/75/31/343407531.db2.gz DCMDOCLEXGSYMB-UHFFFAOYSA-N 0 0 194.238 0.899 10 0 ACAERN Cc1ccc2c(c1C)=NC(=O)N=2 64427935 343407554 /nfs/dbraw/zinc/40/75/54/343407554.db2.gz DPZVWEJQDDVDQR-UHFFFAOYSA-N 0 0 160.176 0.676 10 0 ACAERN CNC(=O)c1cnn2c1CCCC2 64555155 343407713 /nfs/dbraw/zinc/40/77/13/343407713.db2.gz LSZGGJIKMSCXSF-UHFFFAOYSA-N 0 0 179.223 0.579 10 0 ACAERN CC(C)Cn1ccnc(N(C)C)c1=O 64543239 343407751 /nfs/dbraw/zinc/40/77/51/343407751.db2.gz XHCNQTDKXKXJDW-UHFFFAOYSA-N 0 0 195.266 0.965 10 0 ACAERN CCc1nc(C)c2c(=O)[nH]ccn12 65240092 343408417 /nfs/dbraw/zinc/40/84/17/343408417.db2.gz RNDGBXHFFGDTTA-UHFFFAOYSA-N 0 0 177.207 0.893 10 0 ACAERN Cc1nc(C)n2cc[nH]c(=O)c12 65240091 343408570 /nfs/dbraw/zinc/40/85/70/343408570.db2.gz UDFQARDWFLSNKR-UHFFFAOYSA-N 0 0 163.180 0.639 10 0 ACAERN Cc1c(Cl)cc[n+]([O-])c1CO 65739324 343408954 /nfs/dbraw/zinc/40/89/54/343408954.db2.gz OITWZOHDMBRBHT-UHFFFAOYSA-N 0 0 173.599 0.774 10 0 in-vitro ACAERN CC(C)N1CCc2onc(CO)c2C1 66113148 343409338 /nfs/dbraw/zinc/40/93/38/343409338.db2.gz NYPQNBWPCPGKCH-UHFFFAOYSA-N 0 0 196.250 0.933 10 0 ACAERN Nc1cnccc1CCO 67172934 343410456 /nfs/dbraw/zinc/41/04/56/343410456.db2.gz JPYJLMQRRCKDNJ-UHFFFAOYSA-N 0 0 138.170 0.199 10 0 ACAERN Cc1cc(C(=O)N(C)C)nc(N)n1 66138699 343409441 /nfs/dbraw/zinc/40/94/41/343409441.db2.gz AKOUXZZHAYZTIA-UHFFFAOYSA-N 0 0 180.211 0.069 10 0 ACAERN CNC(=O)c1c(C)nc(N)nc1C 66135900 343409480 /nfs/dbraw/zinc/40/94/80/343409480.db2.gz AGQBMEGWHDCUFB-UHFFFAOYSA-N 0 0 180.211 0.035 10 0 ACAERN CCNC(=O)c1c(C)nc(N)nc1C 66136106 343409544 /nfs/dbraw/zinc/40/95/44/343409544.db2.gz BJFATNUOXXIWDI-UHFFFAOYSA-N 0 0 194.238 0.425 10 0 ACAERN Cc1ccc(CNN)nc1 66327882 343409884 /nfs/dbraw/zinc/40/98/84/343409884.db2.gz LGWOBGPYOPTZOV-UHFFFAOYSA-N 0 0 137.186 0.353 10 0 ACAERN Cc1ncn(-c2ccc(NN)cc2)n1 66325932 343409966 /nfs/dbraw/zinc/40/99/66/343409966.db2.gz GZVQBCSDLYNFCT-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC(C)ON1CCC(=O)CC1 67172274 343410202 /nfs/dbraw/zinc/41/02/02/343410202.db2.gz BOEZAYDOGPGXBS-UHFFFAOYSA-N 0 0 157.213 0.991 10 0 ACAERN CN1CCC(=O)[C@@H](F)C1 66339559 343410349 /nfs/dbraw/zinc/41/03/49/343410349.db2.gz RGCRFKQOTAPTTF-YFKPBYRVSA-N 0 0 131.150 0.229 10 0 ACAERN Cc1ccnc(N[N+](=O)[O-])c1 67172233 343410380 /nfs/dbraw/zinc/41/03/80/343410380.db2.gz ABONABAGPPZJFF-UHFFFAOYSA-N 0 0 153.141 0.994 10 0 ACAERN CN1CCC(=O)[C@H](F)C1 66339555 343410408 /nfs/dbraw/zinc/41/04/08/343410408.db2.gz RGCRFKQOTAPTTF-RXMQYKEDSA-N 0 0 131.150 0.229 10 0 ACAERN C[C@H](N1CC(CO)C1)C(F)(F)F 66348140 343410444 /nfs/dbraw/zinc/41/04/44/343410444.db2.gz VLMMTELCEYMWMA-YFKPBYRVSA-N 0 0 183.173 0.861 10 0 ACAERN Cc1cc(CO)nc(CO)c1 67176097 343410852 /nfs/dbraw/zinc/41/08/52/343410852.db2.gz QLZHTNHXHLZYNF-UHFFFAOYSA-N 0 0 153.181 0.375 10 0 ACAERN Cc1ccc(OC[C@@H](O)CNO)cc1 68561597 343411295 /nfs/dbraw/zinc/41/12/95/343411295.db2.gz QTIACLSYOWMFNL-VIFPVBQESA-N 0 0 197.234 0.714 10 0 ACAERN Cc1ccc(OC[C@H](O)CNO)cc1 68561593 343411439 /nfs/dbraw/zinc/41/14/39/343411439.db2.gz QTIACLSYOWMFNL-SECBINFHSA-N 0 0 197.234 0.714 10 0 ACAERN CC[C@H](C)n1nc(N)nc1N 68576246 343411733 /nfs/dbraw/zinc/41/17/33/343411733.db2.gz UMWDFFAPLYJQKS-BYPYZUCNSA-N 0 0 155.205 0.414 10 0 ACAERN CC1(C)[C@@H](O)[C@@H]2CCO[C@@H]21 68576774 343411929 /nfs/dbraw/zinc/41/19/29/343411929.db2.gz HASPJWYKJWCIDG-ACZMJKKPSA-N 0 0 142.198 0.792 10 0 ACAERN CC(=O)C[C@H](C)S(C)(=O)=O 68645133 343412083 /nfs/dbraw/zinc/41/20/83/343412083.db2.gz HFLCCQFGDCOIGN-LURJTMIESA-N 0 0 164.226 0.399 10 0 ACAERN CC(=O)C[C@@H](C)S(C)(=O)=O 68645136 343412158 /nfs/dbraw/zinc/41/21/58/343412158.db2.gz HFLCCQFGDCOIGN-ZCFIWIBFSA-N 0 0 164.226 0.399 10 0 ACAERN OCC(CO)(CO)Cc1ccccc1 68600262 343412172 /nfs/dbraw/zinc/41/21/72/343412172.db2.gz UMUMZMDVXFUSNN-UHFFFAOYSA-N 0 0 196.246 0.192 10 0 ACAERN CNC(=O)c1ccc2nc(N)oc2c1 68593782 343412194 /nfs/dbraw/zinc/41/21/94/343412194.db2.gz JYRXHSHNGFGCSP-UHFFFAOYSA-N 0 0 191.190 0.770 10 0 ACAERN Cn1cnnc1SCC(=O)C1CC1 68890628 343412575 /nfs/dbraw/zinc/41/25/75/343412575.db2.gz STIUORZTIFLMKT-UHFFFAOYSA-N 0 0 197.263 0.886 10 0 ACAERN Cn1nnnc1SCC(=O)C1CC1 68890634 343412683 /nfs/dbraw/zinc/41/26/83/343412683.db2.gz MDKXBAUPALSIKU-UHFFFAOYSA-N 0 0 198.251 0.281 10 0 ACAERN COC[C@H](O)Cn1cnc(C)c1C 68891520 343413166 /nfs/dbraw/zinc/41/31/66/343413166.db2.gz CNQJXMIOCKFOMH-SECBINFHSA-N 0 0 184.239 0.507 10 0 ACAERN O=C(CN1C(=O)CCC1=O)C1CC1 68897983 343413710 /nfs/dbraw/zinc/41/37/10/343413710.db2.gz RAYKNIQWBHLPSU-UHFFFAOYSA-N 0 0 181.191 0.115 10 0 ACAERN O=C(CN1C(=O)CSC1=O)C1CC1 68898008 343413771 /nfs/dbraw/zinc/41/37/71/343413771.db2.gz GCCIMNXKYNIKDE-UHFFFAOYSA-N 0 0 199.231 0.661 10 0 ACAERN CN1CCN(CC(=O)C2CC2)CC1 68894077 343413777 /nfs/dbraw/zinc/41/37/77/343413777.db2.gz JSTHMEKZMUPQJX-UHFFFAOYSA-N 0 0 182.267 0.213 10 0 ACAERN O=C(CN1CCCCC1=O)C1CC1 68898837 343413877 /nfs/dbraw/zinc/41/38/77/343413877.db2.gz RDJBCYDRBJQIOD-UHFFFAOYSA-N 0 0 181.235 0.978 10 0 ACAERN O=C1CCN(CC(=O)C2CC2)CC1 68895919 343413882 /nfs/dbraw/zinc/41/38/82/343413882.db2.gz YNMLXXXQUUMHCF-UHFFFAOYSA-N 0 0 181.235 0.630 10 0 ACAERN C[C@@H]1COCCN1CC(=O)C1CC1 68894424 343413886 /nfs/dbraw/zinc/41/38/86/343413886.db2.gz WKWZXYCBFSMTGU-MRVPVSSYSA-N 0 0 183.251 0.686 10 0 ACAERN C[C@@H]1CN(CC(=O)C2CC2)CCN1C 68897492 343413908 /nfs/dbraw/zinc/41/39/08/343413908.db2.gz RNKKKHYCHOUZGN-SECBINFHSA-N 0 0 196.294 0.601 10 0 ACAERN C[C@H]1COCCN1CC(=O)C1CC1 68894426 343413976 /nfs/dbraw/zinc/41/39/76/343413976.db2.gz WKWZXYCBFSMTGU-QMMMGPOBSA-N 0 0 183.251 0.686 10 0 ACAERN O=C(Cn1ccnc1)C1CC1 68897714 343414070 /nfs/dbraw/zinc/41/40/70/343414070.db2.gz PUEDEGUCSNMMFY-UHFFFAOYSA-N 0 0 150.181 0.862 10 0 ACAERN O=C(CN1CCCC1=O)C1CC1 68898090 343414094 /nfs/dbraw/zinc/41/40/94/343414094.db2.gz NHFKTAGKSCGADS-UHFFFAOYSA-N 0 0 167.208 0.588 10 0 ACAERN O=C(Cn1ccccc1=O)C1CC1 68898094 343414128 /nfs/dbraw/zinc/41/41/28/343414128.db2.gz ZOKJKDNPNHOGMT-UHFFFAOYSA-N 0 0 177.203 0.827 10 0 ACAERN C[C@@H]1CC(=O)N(CC(=O)C2CC2)C1 68900878 343414409 /nfs/dbraw/zinc/41/44/09/343414409.db2.gz UAMGFOLNEOPHMF-SSDOTTSWSA-N 0 0 181.235 0.834 10 0 ACAERN Cc1cnc(=O)n(CC(=O)C2CC2)c1 68900893 343414426 /nfs/dbraw/zinc/41/44/26/343414426.db2.gz KIIFPNAIQSQHTE-UHFFFAOYSA-N 0 0 192.218 0.531 10 0 ACAERN O=C(Cn1ccc(=O)cc1)C1CC1 68900722 343414463 /nfs/dbraw/zinc/41/44/63/343414463.db2.gz HKHAABLWNAZCAK-UHFFFAOYSA-N 0 0 177.203 0.827 10 0 ACAERN O=C1CCCN1C[C@H](O)C1CC1 68909875 343414534 /nfs/dbraw/zinc/41/45/34/343414534.db2.gz URTDEEJKSFJFQO-QMMMGPOBSA-N 0 0 169.224 0.380 10 0 ACAERN O=C1CCCN1C[C@@H](O)C1CC1 68909879 343414628 /nfs/dbraw/zinc/41/46/28/343414628.db2.gz URTDEEJKSFJFQO-MRVPVSSYSA-N 0 0 169.224 0.380 10 0 ACAERN C[C@H]1CC(=O)N(CC(=O)C2CC2)C1=O 68900020 343414652 /nfs/dbraw/zinc/41/46/52/343414652.db2.gz YYRWSDOZRWQRSZ-LURJTMIESA-N 0 0 195.218 0.361 10 0 ACAERN O=C(Cn1ncccc1=O)C1CC1 68900704 343414676 /nfs/dbraw/zinc/41/46/76/343414676.db2.gz VHBJUVQRIXOTOJ-UHFFFAOYSA-N 0 0 178.191 0.222 10 0 ACAERN O=c1ccn(C[C@H](O)C2CC2)cc1 68910299 343415013 /nfs/dbraw/zinc/41/50/13/343415013.db2.gz WMMFSBYUQMWDMG-JTQLQIEISA-N 0 0 179.219 0.619 10 0 ACAERN O=c1cccnn1C[C@H](O)C1CC1 68910292 343415037 /nfs/dbraw/zinc/41/50/37/343415037.db2.gz DAHDBSJCNZPCTP-QMMMGPOBSA-N 0 0 180.207 0.014 10 0 ACAERN Cc1ccn(C[C@H](O)C2CC2)c(=O)c1 68910363 343415042 /nfs/dbraw/zinc/41/50/42/343415042.db2.gz SPQNUUACWNUORL-JTQLQIEISA-N 0 0 193.246 0.928 10 0 ACAERN O=c1ccn(C[C@@H](O)C2CC2)cc1 68910303 343415063 /nfs/dbraw/zinc/41/50/63/343415063.db2.gz WMMFSBYUQMWDMG-SNVBAGLBSA-N 0 0 179.219 0.619 10 0 ACAERN CN1CCN(C[C@@H](O)C2CC2)C1=O 68910289 343415068 /nfs/dbraw/zinc/41/50/68/343415068.db2.gz FYPRCOFGUYTUPR-MRVPVSSYSA-N 0 0 184.239 0.125 10 0 ACAERN O[C@H](Cn1cccn1)C1CC1 68909911 343415083 /nfs/dbraw/zinc/41/50/83/343415083.db2.gz DADDGFDTWIRTAI-MRVPVSSYSA-N 0 0 152.197 0.654 10 0 ACAERN CN1CCN(C[C@H](O)C2CC2)C1=O 68910284 343415109 /nfs/dbraw/zinc/41/51/09/343415109.db2.gz FYPRCOFGUYTUPR-QMMMGPOBSA-N 0 0 184.239 0.125 10 0 ACAERN O[C@@H](Cn1cccn1)C1CC1 68909907 343415114 /nfs/dbraw/zinc/41/51/14/343415114.db2.gz DADDGFDTWIRTAI-QMMMGPOBSA-N 0 0 152.197 0.654 10 0 ACAERN Cc1cccc(=O)n1C[C@H](O)C1CC1 68910156 343415115 /nfs/dbraw/zinc/41/51/15/343415115.db2.gz RWQDZPHMGSTPEW-JTQLQIEISA-N 0 0 193.246 0.928 10 0 ACAERN Cc1ccn(C[C@@H](O)C2CC2)c(=O)c1 68910367 343415145 /nfs/dbraw/zinc/41/51/45/343415145.db2.gz SPQNUUACWNUORL-SNVBAGLBSA-N 0 0 193.246 0.928 10 0 ACAERN C[C@H]1CC(=O)N(C[C@@H](O)C2CC2)C1 68910378 343415170 /nfs/dbraw/zinc/41/51/70/343415170.db2.gz JWPRRZBLPYXLHF-IONNQARKSA-N 0 0 183.251 0.626 10 0 ACAERN OCc1nc(-c2cccnc2)c[nH]1 68945791 343415836 /nfs/dbraw/zinc/41/58/36/343415836.db2.gz GTKFALPNPCXEDQ-UHFFFAOYSA-N 0 0 175.191 0.964 10 0 ACAERN CCn1cc(-c2c[nH]c(CO)n2)cn1 68945756 343416048 /nfs/dbraw/zinc/41/60/48/343416048.db2.gz ZYVGWSWYCYYJGC-UHFFFAOYSA-N 0 0 192.222 0.785 10 0 ACAERN Cn1cc(-c2c[nH]c(CO)n2)cn1 68945825 343416053 /nfs/dbraw/zinc/41/60/53/343416053.db2.gz ZNMSQQDJTINZMD-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN Cn1cc(-c2c[nH]c(C=O)n2)cn1 68945701 343416055 /nfs/dbraw/zinc/41/60/55/343416055.db2.gz VVCBXCYJXCOCHS-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN OCc1nc(-c2ccncc2)c[nH]1 68945814 343416112 /nfs/dbraw/zinc/41/61/12/343416112.db2.gz NKHRNPRCALKIDW-UHFFFAOYSA-N 0 0 175.191 0.964 10 0 ACAERN Cc1cn(CC(N)=O)c(C)c1C 68944326 343416120 /nfs/dbraw/zinc/41/61/20/343416120.db2.gz NANAFBAAKCYYNK-UHFFFAOYSA-N 0 0 166.224 0.899 10 0 ACAERN C[C@]1(c2ccco2)C[NH2+]C[C@@H]1C(=O)[O-] 68949392 343416456 /nfs/dbraw/zinc/41/64/56/343416456.db2.gz CNDYACARNYRUCO-XCBNKYQSSA-N 0 0 195.218 0.841 10 0 ACAERN CC[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949750 343416560 /nfs/dbraw/zinc/41/65/60/343416560.db2.gz NDDVWSDMFBDMGI-WDSKDSINSA-N 0 0 143.186 0.317 10 0 ACAERN CC[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 68949753 343416463 /nfs/dbraw/zinc/41/64/63/343416463.db2.gz NDDVWSDMFBDMGI-PHDIDXHHSA-N 0 0 143.186 0.317 10 0 ACAERN CC(C)[C@]1(C)C[NH2+]C[C@@H]1C(=O)[O-] 68949479 343416477 /nfs/dbraw/zinc/41/64/77/343416477.db2.gz YTGNFBNRMPLQBD-APPZFPTMSA-N 0 0 171.240 0.953 10 0 ACAERN CC[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949749 343416496 /nfs/dbraw/zinc/41/64/96/343416496.db2.gz NDDVWSDMFBDMGI-RITPCOANSA-N 0 0 143.186 0.317 10 0 ACAERN C[C@@]1(C2CC2)C[NH2+]C[C@@H]1C(=O)[O-] 68949611 343416518 /nfs/dbraw/zinc/41/65/18/343416518.db2.gz CZSLAFOUPZXZRK-APPZFPTMSA-N 0 0 169.224 0.707 10 0 ACAERN C[C@]1(c2ccco2)C[NH2+]C[C@H]1C(=O)[O-] 68949396 343416559 /nfs/dbraw/zinc/41/65/59/343416559.db2.gz CNDYACARNYRUCO-XVKPBYJWSA-N 0 0 195.218 0.841 10 0 ACAERN CC(C)[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949475 343416572 /nfs/dbraw/zinc/41/65/72/343416572.db2.gz NQULSPPHDFWDLL-BQBZGAKWSA-N 0 0 157.213 0.563 10 0 ACAERN CCC[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 68949581 343416575 /nfs/dbraw/zinc/41/65/75/343416575.db2.gz LFAIKXJBEQFLIL-NKWVEPMBSA-N 0 0 157.213 0.707 10 0 ACAERN C[C@@]1(c2ccco2)C[NH2+]C[C@H]1C(=O)[O-] 68949398 343416593 /nfs/dbraw/zinc/41/65/93/343416593.db2.gz CNDYACARNYRUCO-OIBJUYFYSA-N 0 0 195.218 0.841 10 0 ACAERN CC(C)[C@]1(C)C[NH2+]C[C@H]1C(=O)[O-] 68949482 343416601 /nfs/dbraw/zinc/41/66/01/343416601.db2.gz YTGNFBNRMPLQBD-CBAPKCEASA-N 0 0 171.240 0.953 10 0 ACAERN C[C@]1(C2CC2)C[NH2+]C[C@H]1C(=O)[O-] 68949612 343416665 /nfs/dbraw/zinc/41/66/65/343416665.db2.gz CZSLAFOUPZXZRK-IONNQARKSA-N 0 0 169.224 0.707 10 0 ACAERN C[C@]1(C2CC2)C[NH2+]C[C@@H]1C(=O)[O-] 68949609 343416668 /nfs/dbraw/zinc/41/66/68/343416668.db2.gz CZSLAFOUPZXZRK-VXNVDRBHSA-N 0 0 169.224 0.707 10 0 ACAERN CC(C)[C@@]1(C)C[NH2+]C[C@@H]1C(=O)[O-] 68949481 343416673 /nfs/dbraw/zinc/41/66/73/343416673.db2.gz YTGNFBNRMPLQBD-VXNVDRBHSA-N 0 0 171.240 0.953 10 0 ACAERN CCC[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 68949579 343416681 /nfs/dbraw/zinc/41/66/81/343416681.db2.gz LFAIKXJBEQFLIL-RNFRBKRXSA-N 0 0 157.213 0.707 10 0 ACAERN CC(C)[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 68949477 343416684 /nfs/dbraw/zinc/41/66/84/343416684.db2.gz NQULSPPHDFWDLL-RNFRBKRXSA-N 0 0 157.213 0.563 10 0 ACAERN C[C@@]1(c2ccco2)C[NH2+]C[C@@H]1C(=O)[O-] 68949394 343416698 /nfs/dbraw/zinc/41/66/98/343416698.db2.gz CNDYACARNYRUCO-GMSGAONNSA-N 0 0 195.218 0.841 10 0 ACAERN CC(C)[C@@]1(C)C[NH2+]C[C@H]1C(=O)[O-] 68949486 343416701 /nfs/dbraw/zinc/41/67/01/343416701.db2.gz YTGNFBNRMPLQBD-IONNQARKSA-N 0 0 171.240 0.953 10 0 ACAERN CCC[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949575 343416713 /nfs/dbraw/zinc/41/67/13/343416713.db2.gz LFAIKXJBEQFLIL-RQJHMYQMSA-N 0 0 157.213 0.707 10 0 ACAERN COC[C@H](O)C1CCOCC1 68956801 343417549 /nfs/dbraw/zinc/41/75/49/343417549.db2.gz QTSGHOXRGDYFIL-QMMMGPOBSA-N 0 0 160.213 0.420 10 0 ACAERN O[C@@H](c1ncccn1)C1CCOCC1 68956775 343417558 /nfs/dbraw/zinc/41/75/58/343417558.db2.gz PWUXISULTLBIFK-SECBINFHSA-N 0 0 194.234 0.937 10 0 ACAERN O[C@H](c1ncccn1)C1CCOCC1 68956779 343417562 /nfs/dbraw/zinc/41/75/62/343417562.db2.gz PWUXISULTLBIFK-VIFPVBQESA-N 0 0 194.234 0.937 10 0 ACAERN COC[C@@H](O)C1CCOCC1 68956803 343417657 /nfs/dbraw/zinc/41/76/57/343417657.db2.gz QTSGHOXRGDYFIL-MRVPVSSYSA-N 0 0 160.213 0.420 10 0 ACAERN NCc1ncn(C2CCOCC2)n1 68958714 343418012 /nfs/dbraw/zinc/41/80/12/343418012.db2.gz DKQBEJSFJKCPEF-UHFFFAOYSA-N 0 0 182.227 0.088 10 0 ACAERN O[C@@]1(c2ccco2)CCOC1 68978994 343418359 /nfs/dbraw/zinc/41/83/59/343418359.db2.gz XGNNCXHUJSXZFO-QMMMGPOBSA-N 0 0 154.165 0.888 10 0 ACAERN O[C@]1(c2ccoc2)CCOC1 68978992 343418432 /nfs/dbraw/zinc/41/84/32/343418432.db2.gz RWCYKUQBJFIHAE-MRVPVSSYSA-N 0 0 154.165 0.888 10 0 ACAERN O[C@@]1(c2ccoc2)CCOC1 68978990 343418473 /nfs/dbraw/zinc/41/84/73/343418473.db2.gz RWCYKUQBJFIHAE-QMMMGPOBSA-N 0 0 154.165 0.888 10 0 ACAERN O[C@]1(c2ccco2)CCOC1 68978995 343418549 /nfs/dbraw/zinc/41/85/49/343418549.db2.gz XGNNCXHUJSXZFO-MRVPVSSYSA-N 0 0 154.165 0.888 10 0 ACAERN CSCC(=O)[C@@H]1CCOC1 69624329 343426884 /nfs/dbraw/zinc/42/68/84/343426884.db2.gz YLXVYZDKZXYLCM-ZCFIWIBFSA-N 0 0 160.238 0.955 10 0 ACAERN Nc1ccc2nc3c(n2c1)COCC3 68985143 343419595 /nfs/dbraw/zinc/41/95/95/343419595.db2.gz NAHJRMBWENHPKQ-UHFFFAOYSA-N 0 0 189.218 0.989 10 0 ACAERN CSCCNc1ncc(N)cn1 68996035 343420064 /nfs/dbraw/zinc/42/00/64/343420064.db2.gz GSXDBQXZRWGXRB-UHFFFAOYSA-N 0 0 184.268 0.834 10 0 ACAERN Nc1n[nH]c(CC[C@H]2CCCCO2)n1 68991428 343420093 /nfs/dbraw/zinc/42/00/93/343420093.db2.gz IRWDGGTURLBDMB-SSDOTTSWSA-N 0 0 196.254 0.889 10 0 ACAERN Nc1n[nH]c(CC[C@@H]2CCCCO2)n1 68991423 343420109 /nfs/dbraw/zinc/42/01/09/343420109.db2.gz IRWDGGTURLBDMB-ZETCQYMHSA-N 0 0 196.254 0.889 10 0 ACAERN CSCCNC#N 69000767 343420532 /nfs/dbraw/zinc/42/05/32/343420532.db2.gz AGIWYDRIYGWWRM-UHFFFAOYSA-N 0 0 116.189 0.420 10 0 ACAERN CSCCCNC(N)=O 69000811 343420625 /nfs/dbraw/zinc/42/06/25/343420625.db2.gz DQRCIZOJEHRUKN-UHFFFAOYSA-N 0 0 148.231 0.408 10 0 ACAERN CSC[C@H](C)CNC(N)=S 69000727 343420713 /nfs/dbraw/zinc/42/07/13/343420713.db2.gz MKORMQYLQRWOOT-RXMQYKEDSA-N 0 0 178.326 0.819 10 0 ACAERN CCC(C)(C)N(C)S(N)(=O)=O 69000342 343420814 /nfs/dbraw/zinc/42/08/14/343420814.db2.gz VMIRWBYRXZIXQE-UHFFFAOYSA-N 0 0 180.273 0.310 10 0 ACAERN CSC[C@@H](C)CNC(N)=S 69000726 343420817 /nfs/dbraw/zinc/42/08/17/343420817.db2.gz MKORMQYLQRWOOT-YFKPBYRVSA-N 0 0 178.326 0.819 10 0 ACAERN CSCCN1CCC(=O)C1 69011942 343420819 /nfs/dbraw/zinc/42/08/19/343420819.db2.gz FXUWLCVQBDXVJI-UHFFFAOYSA-N 0 0 159.254 0.624 10 0 ACAERN CSCCN1CCC(=O)C1=O 69011943 343420914 /nfs/dbraw/zinc/42/09/14/343420914.db2.gz IYDIGAWWYLFEQU-UHFFFAOYSA-N 0 0 173.237 0.151 10 0 ACAERN Cn1nccc1[C@@H](O)C1CC1 69019429 343421026 /nfs/dbraw/zinc/42/10/26/343421026.db2.gz XCZQMKWJELGCOP-QMMMGPOBSA-N 0 0 152.197 0.864 10 0 ACAERN Cn1nccc1[C@@H](O)[C@H]1CCOC1 69019403 343421063 /nfs/dbraw/zinc/42/10/63/343421063.db2.gz OWXLJPSBTIWDBM-CBAPKCEASA-N 0 0 182.223 0.490 10 0 ACAERN Cn1nccc1[C@@H](O)C1CCOCC1 69019496 343421087 /nfs/dbraw/zinc/42/10/87/343421087.db2.gz NVQOSKWBMWMTOC-JTQLQIEISA-N 0 0 196.250 0.880 10 0 ACAERN CSCCn1c(=O)[nH][nH]c1=S 69015158 343421104 /nfs/dbraw/zinc/42/11/04/343421104.db2.gz YAKMJRVIQKOWEK-UHFFFAOYSA-N 0 0 191.281 0.597 10 0 ACAERN Cn1nccc1[C@H](O)[C@@H]1CCOC1 69019393 343421131 /nfs/dbraw/zinc/42/11/31/343421131.db2.gz OWXLJPSBTIWDBM-VXNVDRBHSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1nccc1[C@@H](O)[C@H]1CCCOC1 69019506 343421194 /nfs/dbraw/zinc/42/11/94/343421194.db2.gz NFJUYHOZBRLPAM-WPRPVWTQSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1nccc1[C@H](O)[C@@H]1CCCOC1 69019498 343421218 /nfs/dbraw/zinc/42/12/18/343421218.db2.gz NFJUYHOZBRLPAM-PSASIEDQSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1nccc1C(C)(C)O 69019053 343421221 /nfs/dbraw/zinc/42/12/21/343421221.db2.gz DDNUYGDNOHMYJL-UHFFFAOYSA-N 0 0 140.186 0.648 10 0 ACAERN Cn1nccc1[C@@H](O)[C@@H]1CCOC1 69019396 343421304 /nfs/dbraw/zinc/42/13/04/343421304.db2.gz OWXLJPSBTIWDBM-APPZFPTMSA-N 0 0 182.223 0.490 10 0 ACAERN COC[C@](C)(O)c1ccnn1C 69019110 343421231 /nfs/dbraw/zinc/42/12/31/343421231.db2.gz PLCZQKHWFLGQCJ-QMMMGPOBSA-N 0 0 170.212 0.274 10 0 ACAERN Cn1nccc1[C@H](O)[C@H]1CCOC1 69019399 343421240 /nfs/dbraw/zinc/42/12/40/343421240.db2.gz OWXLJPSBTIWDBM-IONNQARKSA-N 0 0 182.223 0.490 10 0 ACAERN COC[C@@](C)(O)c1ccnn1C 69019109 343421247 /nfs/dbraw/zinc/42/12/47/343421247.db2.gz PLCZQKHWFLGQCJ-MRVPVSSYSA-N 0 0 170.212 0.274 10 0 ACAERN Cn1nccc1[C@H](O)[C@H]1CCCOC1 69019504 343421252 /nfs/dbraw/zinc/42/12/52/343421252.db2.gz NFJUYHOZBRLPAM-WCBMZHEXSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1nccc1[C@@H](O)c1ccncc1 69019206 343421258 /nfs/dbraw/zinc/42/12/58/343421258.db2.gz ZEALIPSLYAVDTC-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cn1nccc1[C@@H](O)[C@@H]1CCCOC1 69019502 343421270 /nfs/dbraw/zinc/42/12/70/343421270.db2.gz NFJUYHOZBRLPAM-SCZZXKLOSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1nccc1[C@H](O)C1CC1 69019426 343421276 /nfs/dbraw/zinc/42/12/76/343421276.db2.gz XCZQMKWJELGCOP-MRVPVSSYSA-N 0 0 152.197 0.864 10 0 ACAERN Cn1nccc1[C@H](O)c1ccncc1 69019204 343421292 /nfs/dbraw/zinc/42/12/92/343421292.db2.gz ZEALIPSLYAVDTC-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1nccc1[C@H](O)c1cnccn1 69019953 343421468 /nfs/dbraw/zinc/42/14/68/343421468.db2.gz AOLVQUAGKLGDNL-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1nccc1[C@@H](O)c1cnccn1 69019955 343421486 /nfs/dbraw/zinc/42/14/86/343421486.db2.gz AOLVQUAGKLGDNL-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN CC[C@@H](O)c1ccnn1C 69019550 343421502 /nfs/dbraw/zinc/42/15/02/343421502.db2.gz CAHDZOUSXHETAI-SSDOTTSWSA-N 0 0 140.186 0.864 10 0 ACAERN CCOC(=O)Cc1ccnn1C 69021210 343421507 /nfs/dbraw/zinc/42/15/07/343421507.db2.gz AITYYBKZFQEBAX-UHFFFAOYSA-N 0 0 168.196 0.526 10 0 ACAERN Cn1nccc1[C@@H](N)c1cnccn1 69020643 343421523 /nfs/dbraw/zinc/42/15/23/343421523.db2.gz ODGXUZHPCXMTKG-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN Cn1nccc1[C@@H](N)c1ncccn1 69020650 343421534 /nfs/dbraw/zinc/42/15/34/343421534.db2.gz WPOPFKXUPRMYGV-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1nccc1C(=O)c1cnccn1 69019698 343421603 /nfs/dbraw/zinc/42/16/03/343421603.db2.gz ZIXYAFPIDARGSS-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1nccc1[C@H](N)c1cnccn1 69020639 343421623 /nfs/dbraw/zinc/42/16/23/343421623.db2.gz ODGXUZHPCXMTKG-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN CSCC(=O)c1ccnn1C 69019837 343421630 /nfs/dbraw/zinc/42/16/30/343421630.db2.gz HMKZATOXJQIICR-UHFFFAOYSA-N 0 0 170.237 0.966 10 0 ACAERN Cn1nccc1C(=O)c1ncccn1 69019700 343421666 /nfs/dbraw/zinc/42/16/66/343421666.db2.gz XQTYWZYVKSNQRG-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN COC[C@@H](O)c1ccnn1C 69020029 343421671 /nfs/dbraw/zinc/42/16/71/343421671.db2.gz GRFVZWRTFQKVOR-SSDOTTSWSA-N 0 0 156.185 0.100 10 0 ACAERN COC[C@H](O)c1ccnn1C 69020033 343421676 /nfs/dbraw/zinc/42/16/76/343421676.db2.gz GRFVZWRTFQKVOR-ZETCQYMHSA-N 0 0 156.185 0.100 10 0 ACAERN Cn1nccc1[C@H](N)c1ncccn1 69020646 343421677 /nfs/dbraw/zinc/42/16/77/343421677.db2.gz WPOPFKXUPRMYGV-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN CC[C@H](O)c1ccnn1C 69019548 343421685 /nfs/dbraw/zinc/42/16/85/343421685.db2.gz CAHDZOUSXHETAI-ZETCQYMHSA-N 0 0 140.186 0.864 10 0 ACAERN CCn1nccc1[C@]1(O)CCOC1 69022819 343421876 /nfs/dbraw/zinc/42/18/76/343421876.db2.gz PPWLNDJFUYGQJA-VIFPVBQESA-N 0 0 182.223 0.511 10 0 ACAERN CCn1nccc1[C@H](O)[C@H]1CCOC1 69023244 343421913 /nfs/dbraw/zinc/42/19/13/343421913.db2.gz JISLPYFGWMATKZ-WCBMZHEXSA-N 0 0 196.250 0.973 10 0 ACAERN CCn1nccc1[C@@H](O)[C@@H]1CCOC1 69023242 343421994 /nfs/dbraw/zinc/42/19/94/343421994.db2.gz JISLPYFGWMATKZ-SCZZXKLOSA-N 0 0 196.250 0.973 10 0 ACAERN CCn1nccc1[C@@H](O)[C@H]1CCOC1 69023247 343422008 /nfs/dbraw/zinc/42/20/08/343422008.db2.gz JISLPYFGWMATKZ-WPRPVWTQSA-N 0 0 196.250 0.973 10 0 ACAERN CCn1nccc1C1(O)CCOCC1 69022791 343422017 /nfs/dbraw/zinc/42/20/17/343422017.db2.gz VUOZCBKCMLMQBI-UHFFFAOYSA-N 0 0 196.250 0.901 10 0 ACAERN CCn1nccc1[C@@]1(O)CCOC1 69022823 343422024 /nfs/dbraw/zinc/42/20/24/343422024.db2.gz PPWLNDJFUYGQJA-SECBINFHSA-N 0 0 182.223 0.511 10 0 ACAERN CCn1nccc1[C@H](O)[C@@H]1CCOC1 69023241 343422030 /nfs/dbraw/zinc/42/20/30/343422030.db2.gz JISLPYFGWMATKZ-PSASIEDQSA-N 0 0 196.250 0.973 10 0 ACAERN CCCn1nccc1[C@]1(O)CCOC1 69022811 343422158 /nfs/dbraw/zinc/42/21/58/343422158.db2.gz DRRNDVYHCUHKLN-JTQLQIEISA-N 0 0 196.250 0.901 10 0 ACAERN CCCn1nccc1[C@@]1(O)CCOC1 69022815 343422170 /nfs/dbraw/zinc/42/21/70/343422170.db2.gz DRRNDVYHCUHKLN-SNVBAGLBSA-N 0 0 196.250 0.901 10 0 ACAERN COC[C@](C)(O)c1nccn1C 69027922 343422357 /nfs/dbraw/zinc/42/23/57/343422357.db2.gz CMGBFPHUESAANT-QMMMGPOBSA-N 0 0 170.212 0.274 10 0 ACAERN COC[C@@](C)(O)c1nccn1C 69027918 343422376 /nfs/dbraw/zinc/42/23/76/343422376.db2.gz CMGBFPHUESAANT-MRVPVSSYSA-N 0 0 170.212 0.274 10 0 ACAERN CCn1nccc1[C@@H](C)O 69023567 343422491 /nfs/dbraw/zinc/42/24/91/343422491.db2.gz YVVAYJFZNVWKRH-ZCFIWIBFSA-N 0 0 140.186 0.956 10 0 ACAERN CCn1nccc1[C@H](C)O 69023570 343422534 /nfs/dbraw/zinc/42/25/34/343422534.db2.gz YVVAYJFZNVWKRH-LURJTMIESA-N 0 0 140.186 0.956 10 0 ACAERN Cn1ccnc1[C@H](O)C1CCOCC1 69028341 343422868 /nfs/dbraw/zinc/42/28/68/343422868.db2.gz FOPZSPLKRMVAKL-SECBINFHSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ncccn1 69029137 343422870 /nfs/dbraw/zinc/42/28/70/343422870.db2.gz VIXXTWPKVFGCNE-ZETCQYMHSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccnc1[C@H](O)[C@H]1CCCOC1 69028362 343422899 /nfs/dbraw/zinc/42/28/99/343422899.db2.gz DCFMSMOACVTDGO-DTWKUNHWSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1ccnc1[C@@H](O)c1ccccn1 69028085 343422901 /nfs/dbraw/zinc/42/29/01/343422901.db2.gz DDERIYQUOBKKOE-VIFPVBQESA-N 0 0 189.218 0.897 10 0 ACAERN COC[C@@H](O)c1nccn1C 69028875 343422907 /nfs/dbraw/zinc/42/29/07/343422907.db2.gz PDYIUPADKRQMOH-ZCFIWIBFSA-N 0 0 156.185 0.100 10 0 ACAERN Cn1ccnc1[C@@H](O)c1cnccn1 69028824 343422918 /nfs/dbraw/zinc/42/29/18/343422918.db2.gz SAMDDAXKUZCQKQ-QMMMGPOBSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ccnc1[C@H](O)C1CC1 69028232 343422936 /nfs/dbraw/zinc/42/29/36/343422936.db2.gz NXNRASGIDYZCFZ-SSDOTTSWSA-N 0 0 152.197 0.864 10 0 ACAERN Cn1cc([C@H](O)c2nccn2C)cn1 69028075 343422938 /nfs/dbraw/zinc/42/29/38/343422938.db2.gz DPLSSFBEKOMEJO-QMMMGPOBSA-N 0 0 192.222 0.235 10 0 ACAERN COC[C@H](O)c1nccn1C 69028880 343422966 /nfs/dbraw/zinc/42/29/66/343422966.db2.gz PDYIUPADKRQMOH-LURJTMIESA-N 0 0 156.185 0.100 10 0 ACAERN Cn1ccnc1[C@@H](O)C1CC1 69028240 343422971 /nfs/dbraw/zinc/42/29/71/343422971.db2.gz NXNRASGIDYZCFZ-ZETCQYMHSA-N 0 0 152.197 0.864 10 0 ACAERN Cn1ccnc1[C@H](N)c1ncccn1 69029132 343422974 /nfs/dbraw/zinc/42/29/74/343422974.db2.gz VIXXTWPKVFGCNE-SSDOTTSWSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccnc1[C@@]1(O)CCOC1 69027971 343422976 /nfs/dbraw/zinc/42/29/76/343422976.db2.gz DUKDSVNFSXZRKS-MRVPVSSYSA-N 0 0 168.196 0.028 10 0 ACAERN CSCC(=O)c1nccn1C 69028621 343422982 /nfs/dbraw/zinc/42/29/82/343422982.db2.gz QDDTZVSMPHTCHD-UHFFFAOYSA-N 0 0 170.237 0.966 10 0 ACAERN Cn1ccnc1[C@H](O)c1cnccn1 69028819 343422992 /nfs/dbraw/zinc/42/29/92/343422992.db2.gz SAMDDAXKUZCQKQ-MRVPVSSYSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ccnc1[C@]1(O)CCOC1 69027968 343422993 /nfs/dbraw/zinc/42/29/93/343422993.db2.gz DUKDSVNFSXZRKS-QMMMGPOBSA-N 0 0 168.196 0.028 10 0 ACAERN Cn1cc([C@@H](O)c2nccn2C)cn1 69028069 343422994 /nfs/dbraw/zinc/42/29/94/343422994.db2.gz DPLSSFBEKOMEJO-MRVPVSSYSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1ccnc1[C@@H](O)[C@H]1CCCOC1 69028364 343423006 /nfs/dbraw/zinc/42/30/06/343423006.db2.gz DCFMSMOACVTDGO-IUCAKERBSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1ccnc1[C@H](O)c1ccccn1 69028079 343423048 /nfs/dbraw/zinc/42/30/48/343423048.db2.gz DDERIYQUOBKKOE-SECBINFHSA-N 0 0 189.218 0.897 10 0 ACAERN CCn1ccnc1[C@H](O)[C@H]1CCOC1 69031691 343423247 /nfs/dbraw/zinc/42/32/47/343423247.db2.gz MBODBWFZLSYIAG-DTWKUNHWSA-N 0 0 196.250 0.973 10 0 ACAERN CCCn1ccnc1[C@@]1(O)CCOC1 69031274 343423281 /nfs/dbraw/zinc/42/32/81/343423281.db2.gz FOMCHDSWUKCEFE-SNVBAGLBSA-N 0 0 196.250 0.901 10 0 ACAERN CCn1ccnc1[C@H](O)[C@@H]1CCOC1 69031680 343423344 /nfs/dbraw/zinc/42/33/44/343423344.db2.gz MBODBWFZLSYIAG-RKDXNWHRSA-N 0 0 196.250 0.973 10 0 ACAERN CCn1ccnc1[C@@]1(O)CCOC1 69031286 343423355 /nfs/dbraw/zinc/42/33/55/343423355.db2.gz YARHAHWHERUMBN-SECBINFHSA-N 0 0 182.223 0.511 10 0 ACAERN CCn1ccnc1[C@]1(O)CCOC1 69031280 343423514 /nfs/dbraw/zinc/42/35/14/343423514.db2.gz YARHAHWHERUMBN-VIFPVBQESA-N 0 0 182.223 0.511 10 0 ACAERN CCn1ccnc1[C@@H](O)[C@H]1CCOC1 69031695 343423543 /nfs/dbraw/zinc/42/35/43/343423543.db2.gz MBODBWFZLSYIAG-IUCAKERBSA-N 0 0 196.250 0.973 10 0 ACAERN CCn1ccnc1C1(O)CCOCC1 69031246 343423584 /nfs/dbraw/zinc/42/35/84/343423584.db2.gz NZPWCSDUCJTBLC-UHFFFAOYSA-N 0 0 196.250 0.901 10 0 ACAERN CCCn1ccnc1[C@]1(O)CCOC1 69031271 343423589 /nfs/dbraw/zinc/42/35/89/343423589.db2.gz FOMCHDSWUKCEFE-JTQLQIEISA-N 0 0 196.250 0.901 10 0 ACAERN N[C@@H](c1ccccn1)c1cnccn1 69049162 343423778 /nfs/dbraw/zinc/42/37/78/343423778.db2.gz UAZCUCXAXRBKQK-JTQLQIEISA-N 0 0 186.218 0.920 10 0 ACAERN NC(c1cnccn1)c1cnccn1 69049178 343423867 /nfs/dbraw/zinc/42/38/67/343423867.db2.gz FLBIKPPHEJTVAP-UHFFFAOYSA-N 0 0 187.206 0.315 10 0 ACAERN COC[C@@H](O)c1cnccn1 69049115 343423914 /nfs/dbraw/zinc/42/39/14/343423914.db2.gz JTUMFNFCMAXBFG-SSDOTTSWSA-N 0 0 154.169 0.156 10 0 ACAERN N[C@H](c1ccccn1)c1cnccn1 69049164 343423918 /nfs/dbraw/zinc/42/39/18/343423918.db2.gz UAZCUCXAXRBKQK-SNVBAGLBSA-N 0 0 186.218 0.920 10 0 ACAERN O[C@@H](c1ccncc1)c1cnccn1 69048957 343423969 /nfs/dbraw/zinc/42/39/69/343423969.db2.gz VVCXRMOSQWTRRJ-JTQLQIEISA-N 0 0 187.202 0.953 10 0 ACAERN O[C@@H](c1cnccn1)[C@H]1CCCOC1 69049029 343423979 /nfs/dbraw/zinc/42/39/79/343423979.db2.gz NAUPZGYUIGJVSU-WCBMZHEXSA-N 0 0 194.234 0.937 10 0 ACAERN OC1(c2cnccn2)CCOCC1 69048924 343423987 /nfs/dbraw/zinc/42/39/87/343423987.db2.gz WJEIWTKGLBDXHQ-UHFFFAOYSA-N 0 0 180.207 0.475 10 0 ACAERN COC[C@H](O)c1cnccn1 69049114 343424001 /nfs/dbraw/zinc/42/40/01/343424001.db2.gz JTUMFNFCMAXBFG-ZETCQYMHSA-N 0 0 154.169 0.156 10 0 ACAERN O[C@@H](c1cnccn1)[C@@H]1CCCOC1 69049026 343424034 /nfs/dbraw/zinc/42/40/34/343424034.db2.gz NAUPZGYUIGJVSU-PSASIEDQSA-N 0 0 194.234 0.937 10 0 ACAERN COCC(=O)c1cnccn1 69049083 343424039 /nfs/dbraw/zinc/42/40/39/343424039.db2.gz SKDMQORFQVBVCA-UHFFFAOYSA-N 0 0 152.153 0.306 10 0 ACAERN O[C@H](c1ccncc1)c1cnccn1 69048959 343424069 /nfs/dbraw/zinc/42/40/69/343424069.db2.gz VVCXRMOSQWTRRJ-SNVBAGLBSA-N 0 0 187.202 0.953 10 0 ACAERN O[C@H](c1cnccn1)[C@H]1CCCOC1 69049030 343424097 /nfs/dbraw/zinc/42/40/97/343424097.db2.gz NAUPZGYUIGJVSU-WPRPVWTQSA-N 0 0 194.234 0.937 10 0 ACAERN Cc1[n-]n(C(C)(C)C)c(=O)c1CC[NH3+] 69051083 343425266 /nfs/dbraw/zinc/42/52/66/343425266.db2.gz IZIKQDQZTWZHTB-QMMMGPOBSA-N 0 0 197.282 0.968 10 0 ACAERN Cc1[n-]n(C(C)C)c(=O)c1CC[NH3+] 69051102 343425339 /nfs/dbraw/zinc/42/53/39/343425339.db2.gz FMVQJGCLCDXKRR-MRVPVSSYSA-N 0 0 183.255 0.578 10 0 ACAERN Cn1[n-]c(C(C)(C)C)c(CC[NH3+])c1=O 69051129 343425377 /nfs/dbraw/zinc/42/53/77/343425377.db2.gz PSLIUQVEGLDARV-ZETCQYMHSA-N 0 0 197.282 0.826 10 0 ACAERN CC(C)c1ncnc(N)n1 69052217 343425416 /nfs/dbraw/zinc/42/54/16/343425416.db2.gz BPWXXFJJNYOGEV-UHFFFAOYSA-N 0 0 138.174 0.577 10 0 ACAERN O=c1ncccn1C[C@H](O)C1CC1 69092752 343425420 /nfs/dbraw/zinc/42/54/20/343425420.db2.gz MVRXYOJNBAADJE-QMMMGPOBSA-N 0 0 180.207 0.014 10 0 ACAERN O=c1ncccn1C[C@@H](O)C1CC1 69092755 343425476 /nfs/dbraw/zinc/42/54/76/343425476.db2.gz MVRXYOJNBAADJE-MRVPVSSYSA-N 0 0 180.207 0.014 10 0 ACAERN CCC[C@H]1C[C@]([NH3+])(C(=O)[O-])CCO1 69542963 343425733 /nfs/dbraw/zinc/42/57/33/343425733.db2.gz CMCTUJINJBMBSC-CBAPKCEASA-N 0 0 187.239 0.748 10 0 ACAERN CCOC(=O)[C@H](N)C[C@H]1CCCO1 69553604 343425737 /nfs/dbraw/zinc/42/57/37/343425737.db2.gz DEZWFTPZXUAZDJ-HTQZYQBOSA-N 0 0 187.239 0.446 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCOC(C)(C)C1 69542998 343425740 /nfs/dbraw/zinc/42/57/40/343425740.db2.gz FXUFLYYYZFXWTP-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN CCOC(=O)[C@H](N)C[C@@H]1CCCO1 69553600 343425741 /nfs/dbraw/zinc/42/57/41/343425741.db2.gz DEZWFTPZXUAZDJ-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@@]1(C)C[C@@]([NH3+])(C(=O)[O-])CCO1 69542975 343425792 /nfs/dbraw/zinc/42/57/92/343425792.db2.gz OFMXXAPVNXRONU-DTWKUNHWSA-N 0 0 187.239 0.748 10 0 ACAERN CCC[C@@H]1C[C@@]([NH3+])(C(=O)[O-])CCO1 69542965 343425803 /nfs/dbraw/zinc/42/58/03/343425803.db2.gz CMCTUJINJBMBSC-VXNVDRBHSA-N 0 0 187.239 0.748 10 0 ACAERN CC[C@H]1C[C@]([NH3+])(C(=O)[O-])CCO1 69542944 343425816 /nfs/dbraw/zinc/42/58/16/343425816.db2.gz AFVNCMJUBYNNDI-XPUUQOCRSA-N 0 0 173.212 0.358 10 0 ACAERN CC[C@]1(C)C[C@@]([NH3+])(C(=O)[O-])CCO1 69542972 343425822 /nfs/dbraw/zinc/42/58/22/343425822.db2.gz OFMXXAPVNXRONU-RKDXNWHRSA-N 0 0 187.239 0.748 10 0 ACAERN CCOC(=O)[C@@H](N)C[C@@H]1CCCO1 69553601 343425824 /nfs/dbraw/zinc/42/58/24/343425824.db2.gz DEZWFTPZXUAZDJ-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN CN[C@]1(C(=O)OC)CCO[C@H](C)C1 69543367 343425831 /nfs/dbraw/zinc/42/58/31/343425831.db2.gz BUJZTKKEAWOSCR-VXNVDRBHSA-N 0 0 187.239 0.317 10 0 ACAERN CC[C@H]1C[C@@]([NH3+])(C(=O)[O-])CCO1 69542947 343425835 /nfs/dbraw/zinc/42/58/35/343425835.db2.gz AFVNCMJUBYNNDI-POYBYMJQSA-N 0 0 173.212 0.358 10 0 ACAERN CC(C)[C@@H]1C[C@@]([NH3+])(C(=O)[O-])CCO1 69542980 343425842 /nfs/dbraw/zinc/42/58/42/343425842.db2.gz NHOFRUREVMRCJO-IONNQARKSA-N 0 0 187.239 0.604 10 0 ACAERN CC[C@@H]1C[C@]([NH3+])(C(=O)[O-])CCO1 69542941 343425847 /nfs/dbraw/zinc/42/58/47/343425847.db2.gz AFVNCMJUBYNNDI-SVRRBLITSA-N 0 0 173.212 0.358 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCO[C@@H](C)C1 69542996 343425858 /nfs/dbraw/zinc/42/58/58/343425858.db2.gz OAVOUZKKBHSRAH-POYBYMJQSA-N 0 0 173.212 0.228 10 0 ACAERN CN[C@]1(C(=O)OC)CCO[C@@H](C)C1 69543368 343425860 /nfs/dbraw/zinc/42/58/60/343425860.db2.gz BUJZTKKEAWOSCR-IONNQARKSA-N 0 0 187.239 0.317 10 0 ACAERN Cc1c[nH+]cc(C(=O)[O-])c1N 69592863 343425865 /nfs/dbraw/zinc/42/58/65/343425865.db2.gz AGIWCPJMXBUCMW-UHFFFAOYSA-N 0 0 152.153 0.670 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCO[C@@H](C)C1 69542992 343425869 /nfs/dbraw/zinc/42/58/69/343425869.db2.gz OAVOUZKKBHSRAH-XPUUQOCRSA-N 0 0 173.212 0.228 10 0 ACAERN CC[C@@H]1C[C@@]([NH3+])(C(=O)[O-])CCO1 69542945 343425873 /nfs/dbraw/zinc/42/58/73/343425873.db2.gz AFVNCMJUBYNNDI-HTRCEHHLSA-N 0 0 173.212 0.358 10 0 ACAERN CC(C)[C@@H]1C[C@]([NH3+])(C(=O)[O-])CCO1 69542976 343425887 /nfs/dbraw/zinc/42/58/87/343425887.db2.gz NHOFRUREVMRCJO-CBAPKCEASA-N 0 0 187.239 0.604 10 0 ACAERN CCC[C@H]1C[C@@]([NH3+])(C(=O)[O-])CCO1 69542967 343425888 /nfs/dbraw/zinc/42/58/88/343425888.db2.gz CMCTUJINJBMBSC-IONNQARKSA-N 0 0 187.239 0.748 10 0 ACAERN CC[C@]1(C)C[C@]([NH3+])(C(=O)[O-])CCO1 69542968 343425907 /nfs/dbraw/zinc/42/59/07/343425907.db2.gz OFMXXAPVNXRONU-BDAKNGLRSA-N 0 0 187.239 0.748 10 0 ACAERN CC(C)[C@H]1C[C@@]([NH3+])(C(=O)[O-])CCO1 69542983 343425914 /nfs/dbraw/zinc/42/59/14/343425914.db2.gz NHOFRUREVMRCJO-VXNVDRBHSA-N 0 0 187.239 0.604 10 0 ACAERN CC1(C)C[C@@]([NH3+])(C(=O)[O-])CCO1 69542958 343425925 /nfs/dbraw/zinc/42/59/25/343425925.db2.gz KMUAGTFNIHQROE-MRVPVSSYSA-N 0 0 173.212 0.358 10 0 ACAERN CN[C@@]1(C(=O)OC)CCO[C@H](C)C1 69543364 343425940 /nfs/dbraw/zinc/42/59/40/343425940.db2.gz BUJZTKKEAWOSCR-APPZFPTMSA-N 0 0 187.239 0.317 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCOC(C)(C)C1 69542997 343425963 /nfs/dbraw/zinc/42/59/63/343425963.db2.gz FXUFLYYYZFXWTP-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN CCC[C@@H]1C[C@]([NH3+])(C(=O)[O-])CCO1 69542961 343425969 /nfs/dbraw/zinc/42/59/69/343425969.db2.gz CMCTUJINJBMBSC-APPZFPTMSA-N 0 0 187.239 0.748 10 0 ACAERN CN[C@@]1(C(=O)OC)CCO[C@@H](C)C1 69543366 343425974 /nfs/dbraw/zinc/42/59/74/343425974.db2.gz BUJZTKKEAWOSCR-CBAPKCEASA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)[C@H](C)N[C@@H]1CCCOC1 69606494 343426270 /nfs/dbraw/zinc/42/62/70/343426270.db2.gz ZTYCBJXHDHBBEN-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN Nc1ncccc1O[C@H]1CCOC1 69606734 343426402 /nfs/dbraw/zinc/42/64/02/343426402.db2.gz WFIKHUWAOCGUOD-ZETCQYMHSA-N 0 0 180.207 0.832 10 0 ACAERN COC(=O)[C@H](C)N[C@H]1CCCOC1 69606497 343426407 /nfs/dbraw/zinc/42/64/07/343426407.db2.gz ZTYCBJXHDHBBEN-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN Nc1ncccc1O[C@@H]1CCOC1 69606733 343426501 /nfs/dbraw/zinc/42/65/01/343426501.db2.gz WFIKHUWAOCGUOD-SSDOTTSWSA-N 0 0 180.207 0.832 10 0 ACAERN COC(=O)[C@@H](C)N[C@H]1CCCOC1 69606498 343426482 /nfs/dbraw/zinc/42/64/82/343426482.db2.gz ZTYCBJXHDHBBEN-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H]1CCCOC1 69606496 343426543 /nfs/dbraw/zinc/42/65/43/343426543.db2.gz ZTYCBJXHDHBBEN-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN Nc1ccn([C@@H]2CCOC2)n1 69622523 343426879 /nfs/dbraw/zinc/42/68/79/343426879.db2.gz IMPKLHKNLUJHIP-ZCFIWIBFSA-N 0 0 153.185 0.427 10 0 ACAERN Cc1nn([C@@H]2CCOC2)c(C)c1CO 69625065 343426942 /nfs/dbraw/zinc/42/69/42/343426942.db2.gz DPZXFBCGVFGJET-SECBINFHSA-N 0 0 196.250 0.954 10 0 ACAERN Nc1ccn([C@H]2CCOC2)n1 69622524 343427063 /nfs/dbraw/zinc/42/70/63/343427063.db2.gz IMPKLHKNLUJHIP-LURJTMIESA-N 0 0 153.185 0.427 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@@H+]1[C@@H]1CCOC1 69624146 343427123 /nfs/dbraw/zinc/42/71/23/343427123.db2.gz CNLRCWYHSXSZHI-SFYZADRCSA-N 0 0 185.223 0.324 10 0 ACAERN O=C([O-])[C@H]1CCC[N@@H+]1[C@@H]1CCOC1 69624143 343427176 /nfs/dbraw/zinc/42/71/76/343427176.db2.gz CNLRCWYHSXSZHI-HTQZYQBOSA-N 0 0 185.223 0.324 10 0 ACAERN c1ncn([C@H]2CCOC2)n1 69626679 343427409 /nfs/dbraw/zinc/42/74/09/343427409.db2.gz FLZRFDQWVSOBOU-LURJTMIESA-N 0 0 139.158 0.240 10 0 ACAERN c1cn([C@H]2CCOC2)cn1 69626666 343427621 /nfs/dbraw/zinc/42/76/21/343427621.db2.gz FXLDYFJKUDSHIO-ZETCQYMHSA-N 0 0 138.170 0.845 10 0 ACAERN Cc1nn([C@H]2CCOC2)c(C)c1CO 69625067 343427630 /nfs/dbraw/zinc/42/76/30/343427630.db2.gz DPZXFBCGVFGJET-VIFPVBQESA-N 0 0 196.250 0.954 10 0 ACAERN c1cnn([C@@H]2CCOC2)c1 69626650 343427632 /nfs/dbraw/zinc/42/76/32/343427632.db2.gz DUWATFDILQNEPZ-SSDOTTSWSA-N 0 0 138.170 0.845 10 0 ACAERN c1ncn([C@@H]2CCOC2)n1 69626677 343427654 /nfs/dbraw/zinc/42/76/54/343427654.db2.gz FLZRFDQWVSOBOU-ZCFIWIBFSA-N 0 0 139.158 0.240 10 0 ACAERN c1cnn([C@H]2CCOC2)c1 69626652 343427704 /nfs/dbraw/zinc/42/77/04/343427704.db2.gz DUWATFDILQNEPZ-ZETCQYMHSA-N 0 0 138.170 0.845 10 0 ACAERN c1cn([C@@H]2CCOC2)cn1 69626660 343427742 /nfs/dbraw/zinc/42/77/42/343427742.db2.gz FXLDYFJKUDSHIO-SSDOTTSWSA-N 0 0 138.170 0.845 10 0 ACAERN C[C@H]1CN(CCC(=O)[O-])C[C@@H](C)[NH2+]1 69629235 343428081 /nfs/dbraw/zinc/42/80/81/343428081.db2.gz FIGBSJQPCFKQNO-OCAPTIKFSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1CN(CCC(=O)[O-])C[C@H](C)[NH2+]1 69629237 343428106 /nfs/dbraw/zinc/42/81/06/343428106.db2.gz FIGBSJQPCFKQNO-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H]1CN(CCC(=O)[O-])C[C@@H](C)[NH2+]1 69629238 343428135 /nfs/dbraw/zinc/42/81/35/343428135.db2.gz FIGBSJQPCFKQNO-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN CSCc1nc(-c2nc[nH]n2)no1 69629991 343428479 /nfs/dbraw/zinc/42/84/79/343428479.db2.gz ABCZRHSGHGXRIO-UHFFFAOYSA-N 0 0 197.223 0.718 10 0 ACAERN COCC1CCN(C(N)=S)CC1 69631966 343428486 /nfs/dbraw/zinc/42/84/86/343428486.db2.gz QYIGFWYLLVPJPU-UHFFFAOYSA-N 0 0 188.296 0.588 10 0 ACAERN CNC(=O)c1ccc(F)nc1 69632042 343429223 /nfs/dbraw/zinc/42/92/23/343429223.db2.gz AOPSTXKCXOEPFQ-UHFFFAOYSA-N 0 0 154.144 0.580 10 0 ACAERN CCNC(=O)c1ccc(F)nc1 69632046 343429066 /nfs/dbraw/zinc/42/90/66/343429066.db2.gz FJGBZTLUQZJONI-UHFFFAOYSA-N 0 0 168.171 0.970 10 0 ACAERN CC(=O)NC(=O)c1ccc(F)nc1 69632786 343429293 /nfs/dbraw/zinc/42/92/93/343429293.db2.gz BEDNKCVHLSETFZ-UHFFFAOYSA-N 0 0 182.154 0.497 10 0 ACAERN COc1cccc(CC(N)=S)n1 69637671 343429956 /nfs/dbraw/zinc/42/99/56/343429956.db2.gz HWHOSQUKIPGZCM-UHFFFAOYSA-N 0 0 182.248 0.919 10 0 ACAERN COc1cccc(CN2CC(O)C2)n1 69637779 343430016 /nfs/dbraw/zinc/43/00/16/343430016.db2.gz KXMDBWVYATXTSF-UHFFFAOYSA-N 0 0 194.234 0.267 10 0 ACAERN CNc1ccnc(-c2ccncn2)n1 69638402 343430112 /nfs/dbraw/zinc/43/01/12/343430112.db2.gz CJJULUCJJVGYFN-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN O=c1ccnc(-c2ccncn2)[nH]1 69638251 343430116 /nfs/dbraw/zinc/43/01/16/343430116.db2.gz UBYSXPLOGXBMOH-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN OCc1c[nH]c(-c2ccncn2)n1 69638513 343430158 /nfs/dbraw/zinc/43/01/58/343430158.db2.gz SNAFYBIQXZAUFQ-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN Nc1ccnc(-c2ccncn2)n1 69638412 343430172 /nfs/dbraw/zinc/43/01/72/343430172.db2.gz VKCSWZQZQPTEEE-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN COc1cccc(Cn2cncn2)n1 69637823 343430236 /nfs/dbraw/zinc/43/02/36/343430236.db2.gz JYUZSGXSUJHBCE-UHFFFAOYSA-N 0 0 190.206 0.730 10 0 ACAERN Cn1cc([C@@H](O)c2ccncn2)cn1 69638677 343430238 /nfs/dbraw/zinc/43/02/38/343430238.db2.gz VHNWCBIWICEYQY-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN O[C@@H](c1ccncn1)C1CCOCC1 69638596 343430248 /nfs/dbraw/zinc/43/02/48/343430248.db2.gz YSPRHYDKIUVTPF-SNVBAGLBSA-N 0 0 194.234 0.937 10 0 ACAERN Cn1nccc1[C@@H](O)c1ccncn1 69638751 343430251 /nfs/dbraw/zinc/43/02/51/343430251.db2.gz YWUWSCAYEPEUOB-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN O[C@@H](c1cccnc1)c1ccncn1 69638552 343430263 /nfs/dbraw/zinc/43/02/63/343430263.db2.gz HXXLRXPLJLXFSN-JTQLQIEISA-N 0 0 187.202 0.953 10 0 ACAERN c1cc([C@@H]2NCCS2)ncn1 69638391 343430280 /nfs/dbraw/zinc/43/02/80/343430280.db2.gz XWCUGUAGTOCUCI-SSDOTTSWSA-N 0 0 167.237 0.812 10 0 ACAERN Nc1nc(-c2ccncn2)ns1 69638243 343430302 /nfs/dbraw/zinc/43/03/02/343430302.db2.gz GSNJTLQTMWNEMT-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN O[C@H](c1ccncn1)C1CCOCC1 69638599 343430315 /nfs/dbraw/zinc/43/03/15/343430315.db2.gz YSPRHYDKIUVTPF-JTQLQIEISA-N 0 0 194.234 0.937 10 0 ACAERN Cn1nccc1[C@H](O)c1ccncn1 69638747 343430328 /nfs/dbraw/zinc/43/03/28/343430328.db2.gz YWUWSCAYEPEUOB-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN c1cc([C@H]2NCCS2)ncn1 69638392 343430346 /nfs/dbraw/zinc/43/03/46/343430346.db2.gz XWCUGUAGTOCUCI-ZETCQYMHSA-N 0 0 167.237 0.812 10 0 ACAERN Cn1cc([C@H](O)c2ccncn2)cn1 69638675 343430362 /nfs/dbraw/zinc/43/03/62/343430362.db2.gz VHNWCBIWICEYQY-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN Nc1ccnn1Cc1ccncn1 69638048 343430373 /nfs/dbraw/zinc/43/03/73/343430373.db2.gz FUMSBRIJNQWHMM-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN Nc1cnc(-c2ccncn2)nc1 69638230 343430399 /nfs/dbraw/zinc/43/03/99/343430399.db2.gz JWFYKVKCPCXGMU-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CNc1nc(-c2ccncn2)no1 69639935 343430622 /nfs/dbraw/zinc/43/06/22/343430622.db2.gz PUEUHPMXKBVCAU-UHFFFAOYSA-N 0 0 177.167 0.568 10 0 ACAERN O=Cc1cnc(-c2ccncn2)nc1 69639956 343430630 /nfs/dbraw/zinc/43/06/30/343430630.db2.gz QNVGYNNJJLFIBT-UHFFFAOYSA-N 0 0 186.174 0.746 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ccncn1 69639347 343430684 /nfs/dbraw/zinc/43/06/84/343430684.db2.gz PUIHRIPJCOGQOT-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN O=Cc1ccnc(-c2ccncn2)n1 69639954 343430732 /nfs/dbraw/zinc/43/07/32/343430732.db2.gz AROHXTIZTNTHRC-UHFFFAOYSA-N 0 0 186.174 0.746 10 0 ACAERN Cn1nccc1C(=O)c1ccncn1 69638968 343430784 /nfs/dbraw/zinc/43/07/84/343430784.db2.gz JXZMSEZDQFPMRB-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN O=C(c1cncnc1)c1ccncn1 69638854 343430798 /nfs/dbraw/zinc/43/07/98/343430798.db2.gz GQYLIWYCRFDCSC-UHFFFAOYSA-N 0 0 186.174 0.498 10 0 ACAERN Cn1ccnc1[C@H](N)c1ccncn1 69639345 343430805 /nfs/dbraw/zinc/43/08/05/343430805.db2.gz PUIHRIPJCOGQOT-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN Nc1nc(-c2ccncn2)no1 69639932 343430877 /nfs/dbraw/zinc/43/08/77/343430877.db2.gz URDOLDITWUKMHV-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN N=C(c1ccncn1)N1CCOCC1 69640095 343430987 /nfs/dbraw/zinc/43/09/87/343430987.db2.gz OLDKQDVQGHJEMG-UHFFFAOYSA-N 0 0 192.222 0.134 10 0 ACAERN c1cc(-c2ncc[nH]2)ncn1 69639887 343431016 /nfs/dbraw/zinc/43/10/16/343431016.db2.gz QABUAZAHZJGAHU-UHFFFAOYSA-N 0 0 146.153 0.867 10 0 ACAERN CC(C)OC[C@H](O)CSCCO 69660904 343431252 /nfs/dbraw/zinc/43/12/52/343431252.db2.gz PKIGAWCFKMDBTG-QMMMGPOBSA-N 0 0 194.296 0.498 10 0 ACAERN C[C@@H](CC1CC1)N1CCC(=O)C1=O 69666398 343431396 /nfs/dbraw/zinc/43/13/96/343431396.db2.gz BZLHYIUXOBLIIC-ZETCQYMHSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H](CC1CC1)N1CCC(=O)C1=O 69666402 343431399 /nfs/dbraw/zinc/43/13/99/343431399.db2.gz BZLHYIUXOBLIIC-SSDOTTSWSA-N 0 0 181.235 0.976 10 0 ACAERN CC(C)OC[C@@H](O)CSCCO 69660908 343431539 /nfs/dbraw/zinc/43/15/39/343431539.db2.gz PKIGAWCFKMDBTG-MRVPVSSYSA-N 0 0 194.296 0.498 10 0 ACAERN C[C@@H](CC1CC1)NC(=S)NN 69667659 343431701 /nfs/dbraw/zinc/43/17/01/343431701.db2.gz SBRZXWSKJQUNPR-YFKPBYRVSA-N 0 0 173.285 0.513 10 0 ACAERN C[C@H](CC1CC1)N1CC(=O)NC(=O)C1 69670405 343431703 /nfs/dbraw/zinc/43/17/03/343431703.db2.gz ZLSCGACKXMGDRO-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@H](CC1CC1)NC(=S)NN 69667663 343431837 /nfs/dbraw/zinc/43/18/37/343431837.db2.gz SBRZXWSKJQUNPR-RXMQYKEDSA-N 0 0 173.285 0.513 10 0 ACAERN C[C@@H](CC1CC1)Nc1nnnn1C 69667017 343431873 /nfs/dbraw/zinc/43/18/73/343431873.db2.gz PEHWYPXLBCIYAW-LURJTMIESA-N 0 0 181.243 0.811 10 0 ACAERN C[C@@H](CC1CC1)N1CC(=O)NC(=O)C1 69670401 343431953 /nfs/dbraw/zinc/43/19/53/343431953.db2.gz ZLSCGACKXMGDRO-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@H](CC1CC1)Nc1nnnn1C 69667023 343431975 /nfs/dbraw/zinc/43/19/75/343431975.db2.gz PEHWYPXLBCIYAW-ZCFIWIBFSA-N 0 0 181.243 0.811 10 0 ACAERN CC(C)[C@@H](C)CNN 69685798 343434231 /nfs/dbraw/zinc/43/42/31/343434231.db2.gz QILGTBVJAFKIMB-LURJTMIESA-N 0 0 116.208 0.742 10 0 ACAERN CC(C)[C@H](C)CNN 69685799 343434271 /nfs/dbraw/zinc/43/42/71/343434271.db2.gz QILGTBVJAFKIMB-ZCFIWIBFSA-N 0 0 116.208 0.742 10 0 ACAERN Cc1cnn(CCS(C)(=O)=O)c1 69684282 343434368 /nfs/dbraw/zinc/43/43/68/343434368.db2.gz WTKOSUAIVNQSGZ-UHFFFAOYSA-N 0 0 188.252 0.236 10 0 ACAERN CC(C)(C1(O)CC1)S(C)(=O)=O 69716944 343435548 /nfs/dbraw/zinc/43/55/48/343435548.db2.gz ZYCJLOLNISSSHE-UHFFFAOYSA-N 0 0 178.253 0.335 10 0 ACAERN Cc1c(CS(C)(=O)=O)noc1N 69714531 343435550 /nfs/dbraw/zinc/43/55/50/343435550.db2.gz KPLURIFUXMLIJS-UHFFFAOYSA-N 0 0 190.224 0.110 10 0 ACAERN CS(=O)(=O)C[C@@H](O)C1=CCCC1 69715652 343435801 /nfs/dbraw/zinc/43/58/01/343435801.db2.gz GLBQTXJNOOXOJP-MRVPVSSYSA-N 0 0 190.264 0.502 10 0 ACAERN CS(=O)(=O)C[C@H](O)C1=CCCC1 69715648 343435846 /nfs/dbraw/zinc/43/58/46/343435846.db2.gz GLBQTXJNOOXOJP-QMMMGPOBSA-N 0 0 190.264 0.502 10 0 ACAERN CS(=O)(=O)C[C@@H](O)c1ccc[nH]1 69715680 343436026 /nfs/dbraw/zinc/43/60/26/343436026.db2.gz HECKNSZKCKPWGA-SSDOTTSWSA-N 0 0 189.236 0.093 10 0 ACAERN C[C@@H]1CCC[C@H](CN)[N@@H+]1CC(=O)[O-] 69722880 343437234 /nfs/dbraw/zinc/43/72/34/343437234.db2.gz OLTBTBVDTAJYQY-HTQZYQBOSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@@H]1CCC[C@@H](CN)[N@@H+]1CC(=O)[O-] 69722888 343437485 /nfs/dbraw/zinc/43/74/85/343437485.db2.gz OLTBTBVDTAJYQY-SFYZADRCSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@H]1CCC[C@@H](CN)[N@@H+]1CC(=O)[O-] 69722890 343437547 /nfs/dbraw/zinc/43/75/47/343437547.db2.gz OLTBTBVDTAJYQY-YUMQZZPRSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@H]1CCC[C@H](CN)[N@@H+]1CC(=O)[O-] 69722883 343437912 /nfs/dbraw/zinc/43/79/12/343437912.db2.gz OLTBTBVDTAJYQY-JGVFFNPUSA-N 0 0 186.255 0.273 10 0 ACAERN Nc1nn(CCCO)cc1Cl 69759772 343438853 /nfs/dbraw/zinc/43/88/53/343438853.db2.gz XXLNKXBUJVUJCC-UHFFFAOYSA-N 0 0 175.619 0.501 10 0 ACAERN Nc1nn(-c2ccncn2)cc1Cl 69759892 343438888 /nfs/dbraw/zinc/43/88/88/343438888.db2.gz BGYFRQDSMILSRG-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1nn(-c2ncccn2)cc1Cl 69759895 343439045 /nfs/dbraw/zinc/43/90/45/343439045.db2.gz KJLDNSNKUHORJW-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Cn1ccnc1-n1cc(Cl)c(N)n1 69759890 343439153 /nfs/dbraw/zinc/43/91/53/343439153.db2.gz QZQQBPJIUMLVNR-UHFFFAOYSA-N 0 0 197.629 0.841 10 0 ACAERN Cc1nccc(-n2cc(C)c(N)n2)n1 69760439 343439213 /nfs/dbraw/zinc/43/92/13/343439213.db2.gz UXDKRNXYVLKFEG-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Nc1nn(-c2cccnn2)cc1Cl 69759907 343439220 /nfs/dbraw/zinc/43/92/20/343439220.db2.gz CBEHQJOTTYBNFG-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Cc1cn(-c2nccn2C)nc1N 69760416 343439234 /nfs/dbraw/zinc/43/92/34/343439234.db2.gz RNQMHQFSRMNPLJ-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cc1ccnc(-n2cc(C)c(N)n2)n1 69760392 343439287 /nfs/dbraw/zinc/43/92/87/343439287.db2.gz WIGBVHOHJQHJSD-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Nc1nn(-c2cnccn2)cc1Cl 69759911 343439311 /nfs/dbraw/zinc/43/93/11/343439311.db2.gz RIEORPPTOOTDEZ-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Cc1cn(-c2cccnn2)nc1N 69760429 343439447 /nfs/dbraw/zinc/43/94/47/343439447.db2.gz XZRPQUXXBZIDLP-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cn(-c2cnccn2)nc1N 69760432 343439581 /nfs/dbraw/zinc/43/95/81/343439581.db2.gz GIMWZWXIAJTAGX-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCn1ccnc1-n1cc(C)c(N)n1 69760381 343439584 /nfs/dbraw/zinc/43/95/84/343439584.db2.gz FNWURSMAHJLNSU-UHFFFAOYSA-N 0 0 191.238 0.979 10 0 ACAERN CN(Cc1cn[nH]c1)C(N)=S 69763464 343439749 /nfs/dbraw/zinc/43/97/49/343439749.db2.gz WHVLJXVEHFZODW-UHFFFAOYSA-N 0 0 170.241 0.085 10 0 ACAERN C[C@H]1CSCC[N@H+]1[C@@H](C)C(=O)[O-] 69761105 343439813 /nfs/dbraw/zinc/43/98/13/343439813.db2.gz YXDSZOHLTXIYHA-BQBZGAKWSA-N 0 0 189.280 0.897 10 0 ACAERN C[C@H]1CSCCN1C(N)=S 69761301 343439851 /nfs/dbraw/zinc/43/98/51/343439851.db2.gz VIEANKXSQLGDNX-YFKPBYRVSA-N 0 0 176.310 0.667 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCSC[C@H]1C 69761104 343439926 /nfs/dbraw/zinc/43/99/26/343439926.db2.gz YXDSZOHLTXIYHA-RQJHMYQMSA-N 0 0 189.280 0.897 10 0 ACAERN CSCC(=O)N(C)Cc1cn[nH]c1 69763239 343440016 /nfs/dbraw/zinc/44/00/16/343440016.db2.gz SUGTWMJQUNEHOM-UHFFFAOYSA-N 0 0 199.279 0.731 10 0 ACAERN C[C@@H]1CSCCN1C(N)=S 69761300 343440099 /nfs/dbraw/zinc/44/00/99/343440099.db2.gz VIEANKXSQLGDNX-RXMQYKEDSA-N 0 0 176.310 0.667 10 0 ACAERN CNC(=O)c1ccc(N)cc1N(C)C 69764642 343440331 /nfs/dbraw/zinc/44/03/31/343440331.db2.gz XPTDAUAKROYLAB-UHFFFAOYSA-N 0 0 193.250 0.694 10 0 ACAERN CCNc1cc(N)ccc1C(N)=O 69764360 343440424 /nfs/dbraw/zinc/44/04/24/343440424.db2.gz WPOBGMQJSOOOGL-UHFFFAOYSA-N 0 0 179.223 0.800 10 0 ACAERN OC1CN(CCc2ccsc2)C1 69766874 343440442 /nfs/dbraw/zinc/44/04/42/343440442.db2.gz IQBSYNJLWHLLPB-UHFFFAOYSA-N 0 0 183.276 0.967 10 0 ACAERN CNC(=O)c1ccc(N)cc1NC 69764676 343440488 /nfs/dbraw/zinc/44/04/88/343440488.db2.gz XXZAUUDZKDFJFY-UHFFFAOYSA-N 0 0 179.223 0.670 10 0 ACAERN CN(C(N)=S)c1cccnc1 69764013 343440520 /nfs/dbraw/zinc/44/05/20/343440520.db2.gz XALQUADCFOYVFJ-UHFFFAOYSA-N 0 0 167.237 0.761 10 0 ACAERN CCN(C)c1cc(N)ccc1C(N)=O 69764407 343440534 /nfs/dbraw/zinc/44/05/34/343440534.db2.gz XBKWYDNAXXNLGF-UHFFFAOYSA-N 0 0 193.250 0.824 10 0 ACAERN NS(=O)(=O)CCc1ccsc1 69767301 343440565 /nfs/dbraw/zinc/44/05/65/343440565.db2.gz HECUDODUVQCJIC-UHFFFAOYSA-N 0 0 191.277 0.579 10 0 ACAERN CN(C)c1cc(N)ccc1C(N)=O 69764331 343440568 /nfs/dbraw/zinc/44/05/68/343440568.db2.gz KXWFZOLHCJDEIC-UHFFFAOYSA-N 0 0 179.223 0.434 10 0 ACAERN Cc1nonc1CN1CCC(=O)CC1 69795332 343442126 /nfs/dbraw/zinc/44/21/26/343442126.db2.gz UJGYGOUVADZQPJ-UHFFFAOYSA-N 0 0 195.222 0.543 10 0 ACAERN Cc1nonc1Cn1ccc(N)n1 69795317 343442278 /nfs/dbraw/zinc/44/22/78/343442278.db2.gz DPFPYCIAUMQXOG-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN Cc1nonc1Cn1ccnc1C=O 69795655 343442521 /nfs/dbraw/zinc/44/25/21/343442521.db2.gz CUIQXDNZPUSILT-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN C[C@@H](NC(=S)NN)C1CCCC1 69805500 343443653 /nfs/dbraw/zinc/44/36/53/343443653.db2.gz YXFIKYVKQVWQEF-ZCFIWIBFSA-N 0 0 187.312 0.903 10 0 ACAERN C[C@H](NC(=S)NN)C1CCCC1 69805497 343443693 /nfs/dbraw/zinc/44/36/93/343443693.db2.gz YXFIKYVKQVWQEF-LURJTMIESA-N 0 0 187.312 0.903 10 0 ACAERN Cn1cc(Cc2cccnc2N)cn1 69841444 343444702 /nfs/dbraw/zinc/44/47/02/343444702.db2.gz UJXBKJFHBZKBDA-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN CC(C)(O)c1cccnc1N 69842477 343445078 /nfs/dbraw/zinc/44/50/78/343445078.db2.gz HEHKDHZTHDUHDP-UHFFFAOYSA-N 0 0 152.197 0.891 10 0 ACAERN Nc1ncccc1C1(O)CCOCC1 69842914 343445645 /nfs/dbraw/zinc/44/56/45/343445645.db2.gz NCEQHQIJLPCOJO-UHFFFAOYSA-N 0 0 194.234 0.662 10 0 ACAERN Nc1ncccc1[C@@]1(O)CCOC1 69842964 343445661 /nfs/dbraw/zinc/44/56/61/343445661.db2.gz VGRGEZHGRHKUJF-SECBINFHSA-N 0 0 180.207 0.272 10 0 ACAERN Nc1ncccc1[C@]1(O)CCOC1 69842960 343445930 /nfs/dbraw/zinc/44/59/30/343445930.db2.gz VGRGEZHGRHKUJF-VIFPVBQESA-N 0 0 180.207 0.272 10 0 ACAERN CO[C@H]1CCC[C@H](NN)C1 69846675 343447542 /nfs/dbraw/zinc/44/75/42/343447542.db2.gz HYGPHTAARUZPOR-BQBZGAKWSA-N 0 0 144.218 0.407 10 0 ACAERN O=C1CCO[C@@H](c2ccncn2)C1 69850934 343448316 /nfs/dbraw/zinc/44/83/16/343448316.db2.gz MQUGOGLRILNNMZ-SECBINFHSA-N 0 0 178.191 0.897 10 0 ACAERN O=C1CCO[C@H](c2ccncn2)C1 69850932 343448342 /nfs/dbraw/zinc/44/83/42/343448342.db2.gz MQUGOGLRILNNMZ-VIFPVBQESA-N 0 0 178.191 0.897 10 0 ACAERN O=C1CCO[C@@H]([C@H]2CCOC2)C1 69850954 343448387 /nfs/dbraw/zinc/44/83/87/343448387.db2.gz FNIGQRRULKTBMR-IONNQARKSA-N 0 0 170.208 0.771 10 0 ACAERN O=C1CCO[C@@H]([C@@H]2CCOC2)C1 69850953 343448420 /nfs/dbraw/zinc/44/84/20/343448420.db2.gz FNIGQRRULKTBMR-VXNVDRBHSA-N 0 0 170.208 0.771 10 0 ACAERN O=C1CCO[C@H]([C@H]2CCOC2)C1 69850952 343448512 /nfs/dbraw/zinc/44/85/12/343448512.db2.gz FNIGQRRULKTBMR-CBAPKCEASA-N 0 0 170.208 0.771 10 0 ACAERN O=C1CCO[C@H]([C@@H]2CCOC2)C1 69850951 343448516 /nfs/dbraw/zinc/44/85/16/343448516.db2.gz FNIGQRRULKTBMR-APPZFPTMSA-N 0 0 170.208 0.771 10 0 ACAERN COC[C@]1(C)CC(=O)CCO1 69853295 343449362 /nfs/dbraw/zinc/44/93/62/343449362.db2.gz FQYDLPHBOUOPJR-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN COC[C@@]1(C)C[C@@H](O)CCO1 69853014 343449379 /nfs/dbraw/zinc/44/93/79/343449379.db2.gz YHECXASWPFAHDI-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN COC[C@]1(C)C[C@@H](O)CCO1 69853015 343449496 /nfs/dbraw/zinc/44/94/96/343449496.db2.gz YHECXASWPFAHDI-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN COC[C@@]1(C)C[C@H](O)CCO1 69853011 343449541 /nfs/dbraw/zinc/44/95/41/343449541.db2.gz YHECXASWPFAHDI-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN COC[C@@]1(C)CC(=O)CCO1 69853294 343449577 /nfs/dbraw/zinc/44/95/77/343449577.db2.gz FQYDLPHBOUOPJR-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN COC[C@]1(C)C[C@H](O)CCO1 69853012 343449634 /nfs/dbraw/zinc/44/96/34/343449634.db2.gz YHECXASWPFAHDI-SFYZADRCSA-N 0 0 160.213 0.563 10 0 ACAERN CC[C@@H]1C[C@]2(CCO1)CC(=O)NC2=O 69857594 343450385 /nfs/dbraw/zinc/45/03/85/343450385.db2.gz ZQABUDFRONALBE-GMSGAONNSA-N 0 0 197.234 0.608 10 0 ACAERN CC[C@H]1C[C@@]2(CCO1)CC(=O)NC2=O 69857591 343450395 /nfs/dbraw/zinc/45/03/95/343450395.db2.gz ZQABUDFRONALBE-XVKPBYJWSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)CC(=O)NC2=O 69857583 343450468 /nfs/dbraw/zinc/45/04/68/343450468.db2.gz QZIYSAXXINQVGL-HZGVNTEJSA-N 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0 196.250 0.901 10 0 ACAERN O=C([O-])[C@]1([NH+]2CCCC2)CCCOC1 70017780 343466997 /nfs/dbraw/zinc/46/69/97/343466997.db2.gz JIBPSSIRXKPKQM-JTQLQIEISA-N 0 0 199.250 0.716 10 0 ACAERN Cn1cc(C[C@@]2(O)CCCOC2)cn1 70017345 343467002 /nfs/dbraw/zinc/46/70/02/343467002.db2.gz LUSBKWVVXJXUTK-JTQLQIEISA-N 0 0 196.250 0.504 10 0 ACAERN O=C([O-])[C@@]1([NH+]2CCCC2)CCCOC1 70017776 343467034 /nfs/dbraw/zinc/46/70/34/343467034.db2.gz JIBPSSIRXKPKQM-SNVBAGLBSA-N 0 0 199.250 0.716 10 0 ACAERN O[C@]1(c2cncnc2)CCCOC1 70017539 343467049 /nfs/dbraw/zinc/46/70/49/343467049.db2.gz ZENOCPFZVUZBGG-SECBINFHSA-N 0 0 180.207 0.475 10 0 ACAERN CCn1cc([C@]2(O)CCCOC2)cn1 70017610 343467059 /nfs/dbraw/zinc/46/70/59/343467059.db2.gz LIIYZGXERJDTRV-JTQLQIEISA-N 0 0 196.250 0.901 10 0 ACAERN CCOC(=O)[C@@]1(O)CCCOC1 70018069 343467083 /nfs/dbraw/zinc/46/70/83/343467083.db2.gz YRDCLKHHFXASHE-MRVPVSSYSA-N 0 0 174.196 0.091 10 0 ACAERN Nc1ncccc1[C@@]1(O)CCCOC1 70017165 343467088 /nfs/dbraw/zinc/46/70/88/343467088.db2.gz BLDYZEIRLBRKOZ-SNVBAGLBSA-N 0 0 194.234 0.662 10 0 ACAERN Cc1nc([C@]2(N)CCCOC2)no1 70016947 343467127 /nfs/dbraw/zinc/46/71/27/343467127.db2.gz BOPGMPYDAJSTBI-QMMMGPOBSA-N 0 0 183.211 0.342 10 0 ACAERN CCn1ccnc1[C@@]1(O)CCCOC1 70017419 343467144 /nfs/dbraw/zinc/46/71/44/343467144.db2.gz FMGWWRXQHAMPGX-SNVBAGLBSA-N 0 0 196.250 0.901 10 0 ACAERN OCc1nc(-c2cnccn2)c[nH]1 70025294 343467230 /nfs/dbraw/zinc/46/72/30/343467230.db2.gz GQMKKAKECSGGIY-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN O=Cc1nc(-c2cnccn2)c[nH]1 70025292 343467352 /nfs/dbraw/zinc/46/73/52/343467352.db2.gz SUZHWXDAZUHQJR-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN C[C@@H](c1cnccn1)n1nccc1N 70026011 343467371 /nfs/dbraw/zinc/46/73/71/343467371.db2.gz QQGBKDOHQODBSZ-ZETCQYMHSA-N 0 0 189.222 0.865 10 0 ACAERN CCCCC(=O)NC(N)=O 70019567 343467404 /nfs/dbraw/zinc/46/74/04/343467404.db2.gz LJUXMSCJJCTTLC-UHFFFAOYSA-N 0 0 144.174 0.372 10 0 ACAERN NN=c1[nH]c(-c2cnccn2)cs1 70025208 343467424 /nfs/dbraw/zinc/46/74/24/343467424.db2.gz FINGOPCGSCUABR-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O=C1CCO[C@]2(CCCOC2)C1 70018383 343467454 /nfs/dbraw/zinc/46/74/54/343467454.db2.gz ZXMYNJOCMOPTBF-SECBINFHSA-N 0 0 170.208 0.915 10 0 ACAERN O=c1[nH]c(-c2cnccn2)cs1 70024916 343467458 /nfs/dbraw/zinc/46/74/58/343467458.db2.gz VMSZWHKUNKTONL-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[C@H](c1cnccn1)n1nccc1N 70026014 343467492 /nfs/dbraw/zinc/46/74/92/343467492.db2.gz QQGBKDOHQODBSZ-SSDOTTSWSA-N 0 0 189.222 0.865 10 0 ACAERN CNc1nccc(-c2cnccn2)n1 70025287 343467514 /nfs/dbraw/zinc/46/75/14/343467514.db2.gz QBFKKQRETFVSBH-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN CNc1cc(-c2cnccn2)[nH]n1 70025263 343467602 /nfs/dbraw/zinc/46/76/02/343467602.db2.gz ROMKUZDAAGSYJJ-UHFFFAOYSA-N 0 0 175.195 0.908 10 0 ACAERN O=C1CCO[C@@]2(CCCOC2)C1 70018387 343467678 /nfs/dbraw/zinc/46/76/78/343467678.db2.gz ZXMYNJOCMOPTBF-VIFPVBQESA-N 0 0 170.208 0.915 10 0 ACAERN CC(C)CCc1n[nH]c(=O)o1 70030386 343467744 /nfs/dbraw/zinc/46/77/44/343467744.db2.gz BMDACKAPJVTQEU-UHFFFAOYSA-N 0 0 156.185 0.952 10 0 ACAERN C[C@H]1C[C@@H]1c1n[nH]c(=O)o1 70030368 343467751 /nfs/dbraw/zinc/46/77/51/343467751.db2.gz AJGIEESYOGPLFH-IMJSIDKUSA-N 0 0 140.142 0.486 10 0 ACAERN C[C@@]1(c2cnccn2)C[C@@H](O)CCO1 70026639 343467762 /nfs/dbraw/zinc/46/77/62/343467762.db2.gz IARXRXBSKWXLNZ-WPRPVWTQSA-N 0 0 194.234 0.863 10 0 ACAERN C[C@@H]1C[C@@H]1c1n[nH]c(=O)o1 70030367 343467801 /nfs/dbraw/zinc/46/78/01/343467801.db2.gz AJGIEESYOGPLFH-DMTCNVIQSA-N 0 0 140.142 0.486 10 0 ACAERN CC(C)(C)Cc1n[nH]c(=O)o1 70030623 343467866 /nfs/dbraw/zinc/46/78/66/343467866.db2.gz UBMLYOSAPJKYII-UHFFFAOYSA-N 0 0 156.185 0.952 10 0 ACAERN C[C@]1(c2cnccn2)C[C@H](O)CCO1 70026631 343467871 /nfs/dbraw/zinc/46/78/71/343467871.db2.gz IARXRXBSKWXLNZ-PSASIEDQSA-N 0 0 194.234 0.863 10 0 ACAERN C[C@@H]1C[C@H]1c1n[nH]c(=O)o1 70030372 343467903 /nfs/dbraw/zinc/46/79/03/343467903.db2.gz AJGIEESYOGPLFH-QWWZWVQMSA-N 0 0 140.142 0.486 10 0 ACAERN O=C1NNC(=C2C=NN=C2)O1 70030565 343467951 /nfs/dbraw/zinc/46/79/51/343467951.db2.gz BLXLXDUPDMVKDP-UHFFFAOYSA-N 0 0 152.113 0.165 10 0 ACAERN COc1ncccc1C1N=NC(=O)O1 70030562 343467986 /nfs/dbraw/zinc/46/79/86/343467986.db2.gz PNTPLGUCXMBYMG-UHFFFAOYSA-N 0 0 193.162 0.846 10 0 ACAERN O=C1N=NC(c2cscn2)O1 70030595 343468007 /nfs/dbraw/zinc/46/80/07/343468007.db2.gz ARQFWOXZUAWFDQ-UHFFFAOYSA-N 0 0 169.165 0.899 10 0 ACAERN C[C@H]1C[C@H]1c1n[nH]c(=O)o1 70030374 343468012 /nfs/dbraw/zinc/46/80/12/343468012.db2.gz AJGIEESYOGPLFH-IUYQGCFVSA-N 0 0 140.142 0.486 10 0 ACAERN C[C@@]1(c2cnccn2)C[C@H](O)CCO1 70026635 343468121 /nfs/dbraw/zinc/46/81/21/343468121.db2.gz IARXRXBSKWXLNZ-SCZZXKLOSA-N 0 0 194.234 0.863 10 0 ACAERN NC(=O)NC(=O)CC1CCCC1 70044821 343468295 /nfs/dbraw/zinc/46/82/95/343468295.db2.gz AFVOCBAJASKORO-UHFFFAOYSA-N 0 0 170.212 0.762 10 0 ACAERN Cc1ccc(C(=O)NC(N)=O)c(C)n1 70044745 343468300 /nfs/dbraw/zinc/46/83/00/343468300.db2.gz JLLNMZFMNPCOBI-UHFFFAOYSA-N 0 0 193.206 0.507 10 0 ACAERN NC(=O)NC(=O)c1cccc(F)c1 70044823 343468320 /nfs/dbraw/zinc/46/83/20/343468320.db2.gz PWRXKTUXOXOGIN-UHFFFAOYSA-N 0 0 182.154 0.634 10 0 ACAERN Cc1ccccc1CC(=O)NC(N)=O 70044782 343468346 /nfs/dbraw/zinc/46/83/46/343468346.db2.gz LFQUEMNNKYUUDU-UHFFFAOYSA-N 0 0 192.218 0.732 10 0 ACAERN NC(=O)NC(=O)c1ccoc1 70044712 343468349 /nfs/dbraw/zinc/46/83/49/343468349.db2.gz OWPFUEWBAZDWDG-UHFFFAOYSA-N 0 0 154.125 0.088 10 0 ACAERN NC(=O)NC(=O)c1ccc(O)cc1 70044971 343468366 /nfs/dbraw/zinc/46/83/66/343468366.db2.gz NUDPZMNURPORQE-UHFFFAOYSA-N 0 0 180.163 0.201 10 0 ACAERN NC(=O)NC(=O)c1ccsc1 70044770 343468386 /nfs/dbraw/zinc/46/83/86/343468386.db2.gz VXXVNAJYNWPLCR-UHFFFAOYSA-N 0 0 170.193 0.557 10 0 ACAERN CC(C)CCC(=O)NC(N)=O 70044731 343468466 /nfs/dbraw/zinc/46/84/66/343468466.db2.gz ZJDZRJTVIMUCPP-UHFFFAOYSA-N 0 0 158.201 0.618 10 0 ACAERN Cc1ccc(C(=O)NC(N)=O)cn1 70044714 343468421 /nfs/dbraw/zinc/46/84/21/343468421.db2.gz OYBCIVMCKLRMQZ-UHFFFAOYSA-N 0 0 179.179 0.199 10 0 ACAERN CC[C@@H](C)c1n[nH]c(=O)o1 70030728 343468430 /nfs/dbraw/zinc/46/84/30/343468430.db2.gz QGQQVCWTCZNYEQ-SCSAIBSYSA-N 0 0 142.158 0.876 10 0 ACAERN NC(=O)NC(=O)Cc1ccsc1 70044825 343468453 /nfs/dbraw/zinc/46/84/53/343468453.db2.gz ZGXKGFWKPFYUGC-UHFFFAOYSA-N 0 0 184.220 0.486 10 0 ACAERN COc1cccc(C(=O)NC(N)=O)c1 70044760 343468463 /nfs/dbraw/zinc/46/84/63/343468463.db2.gz CIALFFUEOLTDDU-UHFFFAOYSA-N 0 0 194.190 0.504 10 0 ACAERN O=C1N=NC(c2cc[nH]n2)O1 70041731 343468481 /nfs/dbraw/zinc/46/84/81/343468481.db2.gz MNTYBQHMNIPRNN-UHFFFAOYSA-N 0 0 152.113 0.165 10 0 ACAERN NC(=O)NC(=O)c1cccc(O)c1 70044952 343468483 /nfs/dbraw/zinc/46/84/83/343468483.db2.gz YDJXVHQYDBNKAR-UHFFFAOYSA-N 0 0 180.163 0.201 10 0 ACAERN CCC[C@H](C)C(=O)NC(N)=O 70044755 343468507 /nfs/dbraw/zinc/46/85/07/343468507.db2.gz TWMXQQWLRZSQDV-YFKPBYRVSA-N 0 0 158.201 0.618 10 0 ACAERN NC(=O)NC(=O)C1CCCCC1 70044940 343468511 /nfs/dbraw/zinc/46/85/11/343468511.db2.gz JYTPMAQFQADPRE-UHFFFAOYSA-N 0 0 170.212 0.762 10 0 ACAERN Cc1ccc(C(=O)NC(N)=O)cc1O 70044890 343468516 /nfs/dbraw/zinc/46/85/16/343468516.db2.gz PAWHHHLDVKEOCN-UHFFFAOYSA-N 0 0 194.190 0.509 10 0 ACAERN Cc1ccc(O)c(C(=O)NC(N)=O)c1 70044780 343468526 /nfs/dbraw/zinc/46/85/26/343468526.db2.gz HBUNCWYUPFCVBF-UHFFFAOYSA-N 0 0 194.190 0.509 10 0 ACAERN Cc1ncsc1C(=O)NC(N)=O 70044783 343468537 /nfs/dbraw/zinc/46/85/37/343468537.db2.gz KWQXKVFLTMXLKL-UHFFFAOYSA-N 0 0 185.208 0.260 10 0 ACAERN NC(=O)NC(=O)[C@H]1CCCS1 70044870 343468545 /nfs/dbraw/zinc/46/85/45/343468545.db2.gz OAINSTNYLJQUCD-SCSAIBSYSA-N 0 0 174.225 0.077 10 0 ACAERN CCC[C@@H](C)C(=O)NC(N)=O 70044754 343468553 /nfs/dbraw/zinc/46/85/53/343468553.db2.gz TWMXQQWLRZSQDV-RXMQYKEDSA-N 0 0 158.201 0.618 10 0 ACAERN CC(C)Cc1n[nH]c(=O)o1 70030678 343468581 /nfs/dbraw/zinc/46/85/81/343468581.db2.gz CJIBTJHXWKFQEX-UHFFFAOYSA-N 0 0 142.158 0.561 10 0 ACAERN Cc1cc(C(=O)NC(N)=O)ccc1F 70044929 343468586 /nfs/dbraw/zinc/46/85/86/343468586.db2.gz IUVPOKMZJMXNPR-UHFFFAOYSA-N 0 0 196.181 0.943 10 0 ACAERN NC(=O)NC(=O)Cc1cccc(F)c1 70044967 343468598 /nfs/dbraw/zinc/46/85/98/343468598.db2.gz CECGEWNICRNSKJ-UHFFFAOYSA-N 0 0 196.181 0.563 10 0 ACAERN Cc1cc(C(=O)NC(N)=O)c(C)o1 70044954 343468602 /nfs/dbraw/zinc/46/86/02/343468602.db2.gz RJIXUBOEZMNOAB-UHFFFAOYSA-N 0 0 182.179 0.705 10 0 ACAERN NC(=O)NC(=O)[C@@H]1CCCS1 70044872 343468614 /nfs/dbraw/zinc/46/86/14/343468614.db2.gz OAINSTNYLJQUCD-BYPYZUCNSA-N 0 0 174.225 0.077 10 0 ACAERN CC[C@H](C)c1n[nH]c(=O)o1 70030731 343468626 /nfs/dbraw/zinc/46/86/26/343468626.db2.gz QGQQVCWTCZNYEQ-BYPYZUCNSA-N 0 0 142.158 0.876 10 0 ACAERN Cc1ccoc1C(=O)NC(N)=O 70044771 343468670 /nfs/dbraw/zinc/46/86/70/343468670.db2.gz NLBIGANIOKNCPJ-UHFFFAOYSA-N 0 0 168.152 0.397 10 0 ACAERN NC(=O)NC(=O)Cc1ccc(F)cc1 70044716 343468696 /nfs/dbraw/zinc/46/86/96/343468696.db2.gz HCOXQCUJOFCUSU-UHFFFAOYSA-N 0 0 196.181 0.563 10 0 ACAERN Cc1cccc(C(=O)NC(N)=O)c1O 70045132 343468866 /nfs/dbraw/zinc/46/88/66/343468866.db2.gz VPYQVNPDMVVHHM-UHFFFAOYSA-N 0 0 194.190 0.509 10 0 ACAERN NC(=O)NC(=O)Cc1ccccc1F 70045073 343468903 /nfs/dbraw/zinc/46/89/03/343468903.db2.gz NOIOUTXIGPRTKT-UHFFFAOYSA-N 0 0 196.181 0.563 10 0 ACAERN NC(=O)NC(=O)CCc1ccccc1 70045193 343468906 /nfs/dbraw/zinc/46/89/06/343468906.db2.gz NQBUUHZMZJSSKR-UHFFFAOYSA-N 0 0 192.218 0.814 10 0 ACAERN Cc1ccc(CC(=O)NC(N)=O)cc1 70044983 343468917 /nfs/dbraw/zinc/46/89/17/343468917.db2.gz ODSZZGJKBQLMFQ-UHFFFAOYSA-N 0 0 192.218 0.732 10 0 ACAERN Cc1occc1C(=O)NC(N)=O 70045049 343468958 /nfs/dbraw/zinc/46/89/58/343468958.db2.gz AKMKEGQHXGOFEF-UHFFFAOYSA-N 0 0 168.152 0.397 10 0 ACAERN NC(=O)NC(=O)Cc1cccs1 70044974 343469030 /nfs/dbraw/zinc/46/90/30/343469030.db2.gz TVXPQKCQNNLFPQ-UHFFFAOYSA-N 0 0 184.220 0.486 10 0 ACAERN Cc1ccsc1C(=O)NC(N)=O 70045128 343469046 /nfs/dbraw/zinc/46/90/46/343469046.db2.gz IOPQPABPGZWESH-UHFFFAOYSA-N 0 0 184.220 0.865 10 0 ACAERN Cc1ccc(C(=O)NC(N)=O)s1 70045066 343469163 /nfs/dbraw/zinc/46/91/63/343469163.db2.gz RUDIPGWPQQGYKK-UHFFFAOYSA-N 0 0 184.220 0.865 10 0 ACAERN CCC(C)(C)C(=O)NC(N)=O 70044991 343469230 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343477273 /nfs/dbraw/zinc/47/72/73/343477273.db2.gz XYJYYIGJVKJTRS-UHFFFAOYSA-N 0 0 185.248 0.665 10 0 ACAERN CNC(=O)CCNC(=O)c1ccco1 70186688 343477387 /nfs/dbraw/zinc/47/73/87/343477387.db2.gz AUHLUBSAHWRRNR-UHFFFAOYSA-N 0 0 196.206 0.146 10 0 ACAERN CCCn1nc(C(=O)NC)ccc1=O 70186691 343477389 /nfs/dbraw/zinc/47/73/89/343477389.db2.gz ZEIIQHAYHDFTRD-UHFFFAOYSA-N 0 0 195.222 0.013 10 0 ACAERN CNC(=O)[C@H]1C[C@@H]1C 70186725 343477631 /nfs/dbraw/zinc/47/76/31/343477631.db2.gz DPLLOMCIZGHUNX-WHFBIAKZSA-N 0 0 113.160 0.388 10 0 ACAERN CCNC(=O)/C=C/c1cnn(C)c1 70186858 343477634 /nfs/dbraw/zinc/47/76/34/343477634.db2.gz GNLKAVLGJZYBIE-SNAWJCMRSA-N 0 0 179.223 0.569 10 0 ACAERN CCNC(=O)CCSC 70186740 343477669 /nfs/dbraw/zinc/47/76/69/343477669.db2.gz GQQJHUICSQNGLL-UHFFFAOYSA-N 0 0 147.243 0.876 10 0 ACAERN CNC(=O)[C@@H]1C[C@@H]1C 70186727 343477673 /nfs/dbraw/zinc/47/76/73/343477673.db2.gz DPLLOMCIZGHUNX-CRCLSJGQSA-N 0 0 113.160 0.388 10 0 ACAERN CNC(=O)CCc1c(C)noc1C 70186827 343477677 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/nfs/dbraw/zinc/48/69/45/343486945.db2.gz QKRKSQRWDIXUIL-UHFFFAOYSA-N 0 0 165.152 0.788 10 0 ACAERN Nc1cc(=O)[nH]c(-c2ccoc2)n1 70414176 343487025 /nfs/dbraw/zinc/48/70/25/343487025.db2.gz KSHCNMLEHSFKEU-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN CC(C)[C@H]1C[C@@H](NN)CCO1 70367938 343487046 /nfs/dbraw/zinc/48/70/46/343487046.db2.gz IOZOXMLUZAQZHK-JGVFFNPUSA-N 0 0 158.245 0.653 10 0 ACAERN CC(C)[C@@H]1C[C@H](NN)CCO1 70367935 343487104 /nfs/dbraw/zinc/48/71/04/343487104.db2.gz IOZOXMLUZAQZHK-SFYZADRCSA-N 0 0 158.245 0.653 10 0 ACAERN CC(C)[C@H]1C[C@H](NN)CCO1 70367936 343487230 /nfs/dbraw/zinc/48/72/30/343487230.db2.gz IOZOXMLUZAQZHK-HTQZYQBOSA-N 0 0 158.245 0.653 10 0 ACAERN Cc1nnc(-c2ccc(=O)[nH]n2)o1 70451433 343487368 /nfs/dbraw/zinc/48/73/68/343487368.db2.gz UJXDRORZYVKOFP-UHFFFAOYSA-N 0 0 178.151 0.541 10 0 ACAERN CCc1nnc(C2=NNC(=O)CC2)o1 70451432 343487498 /nfs/dbraw/zinc/48/74/98/343487498.db2.gz LUQSIKVEKHVGGB-UHFFFAOYSA-N 0 0 194.194 0.246 10 0 ACAERN O=c1cc(Cl)nc2ncccn12 70453879 343487870 /nfs/dbraw/zinc/48/78/70/343487870.db2.gz PBVPNLCMPNDWJL-UHFFFAOYSA-N 0 0 181.582 0.743 10 0 ACAERN Nc1ccc(-c2cnccn2)nn1 70478221 343488025 /nfs/dbraw/zinc/48/80/25/343488025.db2.gz MHKQNQOQMCJSIT-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CCN1C(=O)NC(=O)[C@]1(C)CC 70508433 343488647 /nfs/dbraw/zinc/48/86/47/343488647.db2.gz BSDCOLNKUQDJHN-QMMMGPOBSA-N 0 0 170.212 0.727 10 0 ACAERN CCN1C(=O)NC(=O)[C@@]1(C)CC 70508432 343488771 /nfs/dbraw/zinc/48/87/71/343488771.db2.gz BSDCOLNKUQDJHN-MRVPVSSYSA-N 0 0 170.212 0.727 10 0 ACAERN CC(C)CN1C(=O)NC(=O)C1(C)C 70531794 343488980 /nfs/dbraw/zinc/48/89/80/343488980.db2.gz KCUOWMHVCLINDM-UHFFFAOYSA-N 0 0 184.239 0.973 10 0 ACAERN O=C1NCCc2ccc(CO)cc21 70531874 343489155 /nfs/dbraw/zinc/48/91/55/343489155.db2.gz UTGIFVPKSIPPEW-UHFFFAOYSA-N 0 0 177.203 0.465 10 0 ACAERN COCCc1cccnc1N 70535034 343489485 /nfs/dbraw/zinc/48/94/85/343489485.db2.gz JDGXNDNXDQAHDN-UHFFFAOYSA-N 0 0 152.197 0.853 10 0 ACAERN O=c1ccc(-c2cnccn2)n[nH]1 70535972 343489583 /nfs/dbraw/zinc/48/95/83/343489583.db2.gz XMALMMOPPHBQJA-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN NNc1ccc(-c2cnccn2)nn1 70544228 343489840 /nfs/dbraw/zinc/48/98/40/343489840.db2.gz SNCAUTFZVKWKNK-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN Cc1cc(N)nc(-c2ccncn2)n1 70559205 343490125 /nfs/dbraw/zinc/49/01/25/343490125.db2.gz DDNLUXPNOWINOQ-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN O=c1ccc2ccccc2n1CCO 70559522 343490145 /nfs/dbraw/zinc/49/01/45/343490145.db2.gz GJRXXOIABLHJDD-UHFFFAOYSA-N 0 0 189.214 0.994 10 0 ACAERN NNC[C@H]1OCCc2ccccc21 70561871 343491212 /nfs/dbraw/zinc/49/12/12/343491212.db2.gz NISLGCMIYYMBHQ-SNVBAGLBSA-N 0 0 178.235 0.764 10 0 ACAERN NNC[C@@H]1OCCc2ccccc21 70561872 343491394 /nfs/dbraw/zinc/49/13/94/343491394.db2.gz NISLGCMIYYMBHQ-JTQLQIEISA-N 0 0 178.235 0.764 10 0 ACAERN CC[C@H]1CCC[C@](O)(C(N)=O)C1 70563755 343492325 /nfs/dbraw/zinc/49/23/25/343492325.db2.gz AOQHOQFIRLQPMR-IONNQARKSA-N 0 0 171.240 0.803 10 0 ACAERN CC[C@H]1CCCC[C@@]1(O)C(N)=O 70568957 343493961 /nfs/dbraw/zinc/49/39/61/343493961.db2.gz STYHGZSXGDFVKI-CBAPKCEASA-N 0 0 171.240 0.803 10 0 ACAERN CC[C@H]1CCCC[C@]1(O)C(N)=O 70568955 343493974 /nfs/dbraw/zinc/49/39/74/343493974.db2.gz STYHGZSXGDFVKI-IONNQARKSA-N 0 0 171.240 0.803 10 0 ACAERN CC[C@@H]1CCCC[C@@]1(O)C(N)=O 70568956 343494009 /nfs/dbraw/zinc/49/40/09/343494009.db2.gz STYHGZSXGDFVKI-APPZFPTMSA-N 0 0 171.240 0.803 10 0 ACAERN CC[C@@H]1CCCC[C@]1(O)C(N)=O 70568954 343494183 /nfs/dbraw/zinc/49/41/83/343494183.db2.gz STYHGZSXGDFVKI-VXNVDRBHSA-N 0 0 171.240 0.803 10 0 ACAERN Cc1cccc(N)c1-c1nc(N)n[nH]1 70569195 343494201 /nfs/dbraw/zinc/49/42/01/343494201.db2.gz PDDNMXCOKNQIIC-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN Cc1c[nH+]ccc1N1CC(C(=O)[O-])C1 70569485 343494393 /nfs/dbraw/zinc/49/43/93/343494393.db2.gz BIPUSQLPTNIFJB-UHFFFAOYSA-N 0 0 192.218 0.911 10 0 ACAERN CC[C@H](C)[NH+]1CC(C(=O)[O-])C1 70569629 343494430 /nfs/dbraw/zinc/49/44/30/343494430.db2.gz CKSUFGOOZNXIKG-LURJTMIESA-N 0 0 157.213 0.801 10 0 ACAERN O=C([O-])C1CN(c2cc[nH+]cc2)C1 70569434 343494453 /nfs/dbraw/zinc/49/44/53/343494453.db2.gz PGWGCBUDGLXKCL-UHFFFAOYSA-N 0 0 178.191 0.602 10 0 ACAERN CC(C)=CC[NH+]1CC(C(=O)[O-])C1 70569676 343494471 /nfs/dbraw/zinc/49/44/71/343494471.db2.gz QHJUUJKFXUGMCR-UHFFFAOYSA-N 0 0 169.224 0.969 10 0 ACAERN COc1cncc(-n2ccc(N)n2)n1 70580206 343494551 /nfs/dbraw/zinc/49/45/51/343494551.db2.gz QIRXONOQMLYLFC-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN O=C([O-])C1C[NH+](CC2CCOCC2)C1 70569616 343494553 /nfs/dbraw/zinc/49/45/53/343494553.db2.gz GJXSHSZTUZFUJV-UHFFFAOYSA-N 0 0 199.250 0.429 10 0 ACAERN CC(C)Oc1cncc(NN)n1 70569994 343494576 /nfs/dbraw/zinc/49/45/76/343494576.db2.gz MTKLWYOOUGIZPM-UHFFFAOYSA-N 0 0 168.200 0.549 10 0 ACAERN CCC[NH+]1CC(C(=O)[O-])C1 70569654 343494584 /nfs/dbraw/zinc/49/45/84/343494584.db2.gz WGOBKLXCFZGDRY-UHFFFAOYSA-N 0 0 143.186 0.413 10 0 ACAERN O=C([O-])C1C[NH+](C/C=C/Cl)C1 70569825 343494591 /nfs/dbraw/zinc/49/45/91/343494591.db2.gz GWEFULBUSMTQDW-OWOJBTEDSA-N 0 0 175.615 0.755 10 0 ACAERN C=Cc1nc(CS(C)(=O)=O)no1 70580972 343494597 /nfs/dbraw/zinc/49/45/97/343494597.db2.gz NFEOXAFDCZZCLM-UHFFFAOYSA-N 0 0 188.208 0.257 10 0 ACAERN C/C=C/C[NH+]1CC(C(=O)[O-])C1 70569671 343494678 /nfs/dbraw/zinc/49/46/78/343494678.db2.gz AGIFMIBEVHRBGK-NSCUHMNNSA-N 0 0 155.197 0.579 10 0 ACAERN C=Cc1nc(-c2nc[nH]n2)no1 70580966 343494685 /nfs/dbraw/zinc/49/46/85/343494685.db2.gz SMJOAFFMFVGHPX-UHFFFAOYSA-N 0 0 163.140 0.498 10 0 ACAERN COc1cncc(-n2cc(N)cn2)n1 70580201 343494694 /nfs/dbraw/zinc/49/46/94/343494694.db2.gz XGFVVOKDNSWIJM-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN CC[C@@H](C)[NH+]1CC(C(=O)[O-])C1 70569628 343494697 /nfs/dbraw/zinc/49/46/97/343494697.db2.gz CKSUFGOOZNXIKG-ZCFIWIBFSA-N 0 0 157.213 0.801 10 0 ACAERN C=Cc1nc(COC)no1 70581001 343494698 /nfs/dbraw/zinc/49/46/98/343494698.db2.gz BYATVWSBGPFBNX-UHFFFAOYSA-N 0 0 140.142 0.859 10 0 ACAERN CN(C)c1cnc(C(N)=S)cn1 70582124 343495279 /nfs/dbraw/zinc/49/52/79/343495279.db2.gz OZSHQDHFQMPLMG-UHFFFAOYSA-N 0 0 182.252 0.177 10 0 ACAERN CC(C)Oc1cnc(C(N)=S)cn1 70582366 343495324 /nfs/dbraw/zinc/49/53/24/343495324.db2.gz BRLYGYAPSSRIDB-UHFFFAOYSA-N 0 0 197.263 0.898 10 0 ACAERN NC(=S)c1cnc(NC2CC2)cn1 70582088 343495353 /nfs/dbraw/zinc/49/53/53/343495353.db2.gz FLOVLUFBPDRQOC-UHFFFAOYSA-N 0 0 194.263 0.685 10 0 ACAERN CC(C)Nc1cnc(C(N)=S)cn1 70582082 343495389 /nfs/dbraw/zinc/49/53/89/343495389.db2.gz BFPPIHTWEZLXFH-UHFFFAOYSA-N 0 0 196.279 0.931 10 0 ACAERN CCOc1cnc(C(N)=S)cn1 70582359 343495401 /nfs/dbraw/zinc/49/54/01/343495401.db2.gz RERMGSTZTRERKY-UHFFFAOYSA-N 0 0 183.236 0.510 10 0 ACAERN CCCNc1cnc(C(N)=S)cn1 70582075 343495468 /nfs/dbraw/zinc/49/54/68/343495468.db2.gz MWMBRYMYDIADMP-UHFFFAOYSA-N 0 0 196.279 0.933 10 0 ACAERN CNc1cnc(C(N)=S)cn1 70582092 343495495 /nfs/dbraw/zinc/49/54/95/343495495.db2.gz ZIMDASJLWFUTBV-UHFFFAOYSA-N 0 0 168.225 0.153 10 0 ACAERN CCN(C)c1cnc(C(N)=S)cn1 70582133 343495522 /nfs/dbraw/zinc/49/55/22/343495522.db2.gz BGPCTKUZOJGISW-UHFFFAOYSA-N 0 0 196.279 0.567 10 0 ACAERN CN1CC[C@@H](NCC(F)(F)F)C1=O 70582916 343495794 /nfs/dbraw/zinc/49/57/94/343495794.db2.gz ITYRBZBFGAFPKC-RXMQYKEDSA-N 0 0 196.172 0.369 10 0 ACAERN CN1CC[C@H](NCC(F)(F)F)C1=O 70582915 343496167 /nfs/dbraw/zinc/49/61/67/343496167.db2.gz ITYRBZBFGAFPKC-YFKPBYRVSA-N 0 0 196.172 0.369 10 0 ACAERN Clc1n[nH]c(-c2cnccn2)n1 70584180 343496342 /nfs/dbraw/zinc/49/63/42/343496342.db2.gz SFUMUOBLMUIINB-UHFFFAOYSA-N 0 0 181.586 0.915 10 0 ACAERN Cc1cc(C)n([C@@H]2CCN(C)C2=O)n1 70584006 343496365 /nfs/dbraw/zinc/49/63/65/343496365.db2.gz YYNZNONZHWEBMH-SECBINFHSA-N 0 0 193.250 0.903 10 0 ACAERN Clc1n[nH]c(-c2ccncn2)n1 70584120 343496566 /nfs/dbraw/zinc/49/65/66/343496566.db2.gz SRCKVSKZWMNXDX-UHFFFAOYSA-N 0 0 181.586 0.915 10 0 ACAERN COCc1nc(Cl)n[nH]1 70584168 343496650 /nfs/dbraw/zinc/49/66/50/343496650.db2.gz TZEVJVYWEOPUHF-UHFFFAOYSA-N 0 0 147.565 0.605 10 0 ACAERN CS(=O)(=O)Cc1nc(Cl)n[nH]1 70584173 343496662 /nfs/dbraw/zinc/49/66/62/343496662.db2.gz MEYWNWACJDJMFO-UHFFFAOYSA-N 0 0 195.631 0.003 10 0 ACAERN Cc1cc(C)n([C@H]2CCN(C)C2=O)n1 70584007 343496685 /nfs/dbraw/zinc/49/66/85/343496685.db2.gz YYNZNONZHWEBMH-VIFPVBQESA-N 0 0 193.250 0.903 10 0 ACAERN COCCc1nc(Cl)n[nH]1 70584184 343496730 /nfs/dbraw/zinc/49/67/30/343496730.db2.gz LFKDCUZRIUSUEL-UHFFFAOYSA-N 0 0 161.592 0.647 10 0 ACAERN COC[C@@H](O)CNc1ccnc(C)n1 70590126 343498456 /nfs/dbraw/zinc/49/84/56/343498456.db2.gz QQYPDTRARWZMDQ-QMMMGPOBSA-N 0 0 197.238 0.204 10 0 ACAERN Cc1c(N)[nH]c(NC2CC2)nc1=O 70597357 343500522 /nfs/dbraw/zinc/50/05/22/343500522.db2.gz KVMPRXMHTZRRSA-UHFFFAOYSA-N 0 0 180.211 0.235 10 0 ACAERN CCc1cc(=O)[nH]c(NC2CC2)n1 70597361 343500735 /nfs/dbraw/zinc/50/07/35/343500735.db2.gz NSQMXGYFRFREFQ-UHFFFAOYSA-N 0 0 179.223 0.907 10 0 ACAERN Nc1nc(NC2CC2)ns1 70597359 343500855 /nfs/dbraw/zinc/50/08/55/343500855.db2.gz UKICUGTUJYYZGC-UHFFFAOYSA-N 0 0 156.214 0.695 10 0 ACAERN Cc1c(O)nc(NC2CC2)[nH]c1=O 70597366 343500942 /nfs/dbraw/zinc/50/09/42/343500942.db2.gz ZXGXRVIZHXGYPM-UHFFFAOYSA-N 0 0 181.195 0.358 10 0 ACAERN CCc1cc(=O)n2nc(N)sc2n1 70601849 343501325 /nfs/dbraw/zinc/50/13/25/343501325.db2.gz XRPSLIKJUKWGGD-UHFFFAOYSA-N 0 0 196.235 0.296 10 0 ACAERN Cc1ccc(N)c(C(=O)NCCO)c1 70601631 343501330 /nfs/dbraw/zinc/50/13/30/343501330.db2.gz LBGPKQJWKFGEMS-UHFFFAOYSA-N 0 0 194.234 0.299 10 0 ACAERN Cc1nc2sc(N)nn2c(=O)c1C 70601854 343501374 /nfs/dbraw/zinc/50/13/74/343501374.db2.gz SVQFRPABYUVGNV-UHFFFAOYSA-N 0 0 196.235 0.350 10 0 ACAERN CC(C)(C)OC(=O)c1nc(N)n[nH]1 70602551 343501487 /nfs/dbraw/zinc/50/14/87/343501487.db2.gz BWZNXCXYUQSOGS-UHFFFAOYSA-N 0 0 184.199 0.342 10 0 ACAERN C=CC(=O)Nc1ncnc2[nH]cnc12 70609175 343501642 /nfs/dbraw/zinc/50/16/42/343501642.db2.gz FGIYAHAVXAEOHO-UHFFFAOYSA-N 0 0 189.178 0.477 10 0 ACAERN Nc1n[nH]c(C(=O)OC2CCC2)n1 70602586 343501766 /nfs/dbraw/zinc/50/17/66/343501766.db2.gz FMDXIJKMLHHDCB-UHFFFAOYSA-N 0 0 182.183 0.096 10 0 ACAERN Nc1n[nH]c(C(=O)OC2CCCC2)n1 70602555 343502002 /nfs/dbraw/zinc/50/20/02/343502002.db2.gz CQOFOBZUQSVEPI-UHFFFAOYSA-N 0 0 196.210 0.486 10 0 ACAERN C[C@@H]1CCC(=O)N(CC(N)=O)CC1 70612375 343502466 /nfs/dbraw/zinc/50/24/66/343502466.db2.gz AQTRGJMFISCPGW-SSDOTTSWSA-N 0 0 184.239 0.120 10 0 ACAERN C[C@H]1CCC(=O)N(CCC(N)=O)CC1 70612374 343502478 /nfs/dbraw/zinc/50/24/78/343502478.db2.gz CWHQXHFNUMRRDI-QMMMGPOBSA-N 0 0 198.266 0.510 10 0 ACAERN C[C@H]1CCC(=O)N(CC(N)=O)CC1 70612376 343502489 /nfs/dbraw/zinc/50/24/89/343502489.db2.gz AQTRGJMFISCPGW-ZETCQYMHSA-N 0 0 184.239 0.120 10 0 ACAERN CC[C@H]1CCC(=O)N(CC(N)=O)CC1 70611778 343502572 /nfs/dbraw/zinc/50/25/72/343502572.db2.gz AEQZLCPIFPUKHS-QMMMGPOBSA-N 0 0 198.266 0.510 10 0 ACAERN COCc1nnc2c(Cl)nccn12 70616318 343502990 /nfs/dbraw/zinc/50/29/90/343502990.db2.gz VWRFEQUCTGPBJM-UHFFFAOYSA-N 0 0 198.613 0.924 10 0 ACAERN NC(=O)N1CCc2c(N)cccc21 70614463 343503052 /nfs/dbraw/zinc/50/30/52/343503052.db2.gz QRTICNYCKNFERH-UHFFFAOYSA-N 0 0 177.207 0.710 10 0 ACAERN C[C@@H](O)c1nnc2c(Cl)nccn12 70616326 343503215 /nfs/dbraw/zinc/50/32/15/343503215.db2.gz DQXKJGVIQSKFKG-SCSAIBSYSA-N 0 0 198.613 0.831 10 0 ACAERN O=c1[nH]nc2c(Cl)nccn12 70616322 343503294 /nfs/dbraw/zinc/50/32/94/343503294.db2.gz QBPKGUHZJJHWDR-UHFFFAOYSA-N 0 0 170.559 0.071 10 0 ACAERN C[C@H]1C[C@H]1Nc1nccn2cnnc12 70616575 343503393 /nfs/dbraw/zinc/50/33/93/343503393.db2.gz BHBDVWPVJZRPGD-NKWVEPMBSA-N 0 0 189.222 0.945 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nccn2cnnc12 70616572 343503419 /nfs/dbraw/zinc/50/34/19/343503419.db2.gz BHBDVWPVJZRPGD-RQJHMYQMSA-N 0 0 189.222 0.945 10 0 ACAERN Nc1nnc2c(Cl)nccn12 70616356 343503475 /nfs/dbraw/zinc/50/34/75/343503475.db2.gz VRDFVDWJEYJRQG-UHFFFAOYSA-N 0 0 169.575 0.360 10 0 ACAERN c1cnn(-c2nccn3cnnc23)c1 70617521 343503491 /nfs/dbraw/zinc/50/34/91/343503491.db2.gz NVWQJRPQFZLJBX-UHFFFAOYSA-N 0 0 186.178 0.310 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nccn2cnnc12 70616574 343503531 /nfs/dbraw/zinc/50/35/31/343503531.db2.gz BHBDVWPVJZRPGD-RNFRBKRXSA-N 0 0 189.222 0.945 10 0 ACAERN CCCNc1nccn2cnnc12 70616424 343503605 /nfs/dbraw/zinc/50/36/05/343503605.db2.gz WOWQSIUDAIDNQB-UHFFFAOYSA-N 0 0 177.211 0.946 10 0 ACAERN OCc1nnc2c(Cl)nccn12 70616364 343503662 /nfs/dbraw/zinc/50/36/62/343503662.db2.gz FNERJDOSIIEFHZ-UHFFFAOYSA-N 0 0 184.586 0.270 10 0 ACAERN CNc1nccn2cnnc12 70616443 343503719 /nfs/dbraw/zinc/50/37/19/343503719.db2.gz CONXWMKWHKOLDI-UHFFFAOYSA-N 0 0 149.157 0.166 10 0 ACAERN CNc1nccn2c(C)nnc12 70616444 343503737 /nfs/dbraw/zinc/50/37/37/343503737.db2.gz HSSLQRAXSHKAIB-UHFFFAOYSA-N 0 0 163.184 0.474 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nccn2cnnc12 70616573 343503765 /nfs/dbraw/zinc/50/37/65/343503765.db2.gz BHBDVWPVJZRPGD-BQBZGAKWSA-N 0 0 189.222 0.945 10 0 ACAERN O=C1CC[C@@H](CNc2nccs2)N1 70621858 343505010 /nfs/dbraw/zinc/50/50/10/343505010.db2.gz AGDMUDGOYRVGKL-LURJTMIESA-N 0 0 197.263 0.834 10 0 ACAERN CCc1c(N)[nH]c(NC2CC2)nc1=O 70622019 343505084 /nfs/dbraw/zinc/50/50/84/343505084.db2.gz ZJARZJBNSZHRFP-UHFFFAOYSA-N 0 0 194.238 0.489 10 0 ACAERN O=C1CC[C@@H](CNc2ncccn2)N1 70621842 343505133 /nfs/dbraw/zinc/50/51/33/343505133.db2.gz RBWRPCWXPYKPOX-ZETCQYMHSA-N 0 0 192.222 0.167 10 0 ACAERN O=C1CC[C@H](CNc2nccs2)N1 70621859 343505194 /nfs/dbraw/zinc/50/51/94/343505194.db2.gz AGDMUDGOYRVGKL-ZCFIWIBFSA-N 0 0 197.263 0.834 10 0 ACAERN O=C1CC[C@H](CNc2ncccn2)N1 70621843 343505212 /nfs/dbraw/zinc/50/52/12/343505212.db2.gz RBWRPCWXPYKPOX-SSDOTTSWSA-N 0 0 192.222 0.167 10 0 ACAERN Nc1cccc2c1CCN2CCO 70622072 343505236 /nfs/dbraw/zinc/50/52/36/343505236.db2.gz ZMZCQQIRNOZKOW-UHFFFAOYSA-N 0 0 178.235 0.624 10 0 ACAERN Cc1nc(-c2ccncc2N)n[nH]1 70623467 343506143 /nfs/dbraw/zinc/50/61/43/343506143.db2.gz COSWUTPFCVPIQP-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cn1cnnc1-c1ccncc1N 70623480 343506146 /nfs/dbraw/zinc/50/61/46/343506146.db2.gz SQPXKRBKOYKNHH-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCn1cnnc1-c1ccnc(N)c1 70623552 343506149 /nfs/dbraw/zinc/50/61/49/343506149.db2.gz JMGNZJNRUGPHJR-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN Cn1ncnc1-c1ccncc1N 70623485 343506242 /nfs/dbraw/zinc/50/62/42/343506242.db2.gz ZZEQAGIBLDTZTB-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Nc1n[nH]c(-c2ccncc2N)n1 70623469 343506412 /nfs/dbraw/zinc/50/64/12/343506412.db2.gz KQOVIBJOTAAFLN-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN CCn1ncnc1-c1ccnc(N)c1 70623557 343506716 /nfs/dbraw/zinc/50/67/16/343506716.db2.gz YHCPVDWTADJMSZ-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN O=[S@@]1CCN[C@@H](c2ccco2)C1 70627462 343507112 /nfs/dbraw/zinc/50/71/12/343507112.db2.gz HJRAVTPHGULUQT-KRTXAFLBSA-N 0 0 185.248 0.673 10 0 ACAERN O=[S@@]1CCN[C@H](c2ccco2)C1 70627461 343507128 /nfs/dbraw/zinc/50/71/28/343507128.db2.gz HJRAVTPHGULUQT-MADCSZMMSA-N 0 0 185.248 0.673 10 0 ACAERN Cc1ccc([C@H]2C[S@@](=O)CCN2)o1 70627428 343507140 /nfs/dbraw/zinc/50/71/40/343507140.db2.gz XHRQNTDCLAJRGX-AMIZOPFISA-N 0 0 199.275 0.981 10 0 ACAERN Cc1ccc([C@@H]2C[S@](=O)CCN2)o1 70627429 343507196 /nfs/dbraw/zinc/50/71/96/343507196.db2.gz XHRQNTDCLAJRGX-SDBXPKJASA-N 0 0 199.275 0.981 10 0 ACAERN O=[S@]1CCN[C@H](c2ccco2)C1 70627459 343507245 /nfs/dbraw/zinc/50/72/45/343507245.db2.gz HJRAVTPHGULUQT-JVXZTZIISA-N 0 0 185.248 0.673 10 0 ACAERN Cc1ccc([C@H]2C[S@](=O)CCN2)o1 70627430 343507283 /nfs/dbraw/zinc/50/72/83/343507283.db2.gz XHRQNTDCLAJRGX-OQPBUACISA-N 0 0 199.275 0.981 10 0 ACAERN Cc1ccc([C@@H]2C[S@@](=O)CCN2)o1 70627427 343507363 /nfs/dbraw/zinc/50/73/63/343507363.db2.gz XHRQNTDCLAJRGX-ISVAXAHUSA-N 0 0 199.275 0.981 10 0 ACAERN O=[S@]1CCN[C@@H](c2ccco2)C1 70627460 343507385 /nfs/dbraw/zinc/50/73/85/343507385.db2.gz HJRAVTPHGULUQT-JMCQJSRRSA-N 0 0 185.248 0.673 10 0 ACAERN CCC[C@@H]1CS(=O)(=O)CCN1 70627605 343507602 /nfs/dbraw/zinc/50/76/02/343507602.db2.gz RODGPOXUSHLJSH-SSDOTTSWSA-N 0 0 177.269 0.173 10 0 ACAERN CC[C@H]1NCCS(=O)(=O)[C@H]1C 70627629 343507620 /nfs/dbraw/zinc/50/76/20/343507620.db2.gz NBMFUDHAAWJKIJ-NKWVEPMBSA-N 0 0 177.269 0.172 10 0 ACAERN CCC[C@H]1CS(=O)(=O)CCN1 70627606 343507818 /nfs/dbraw/zinc/50/78/18/343507818.db2.gz RODGPOXUSHLJSH-ZETCQYMHSA-N 0 0 177.269 0.173 10 0 ACAERN CC[C@H]1NCCS(=O)(=O)[C@@H]1C 70627631 343507823 /nfs/dbraw/zinc/50/78/23/343507823.db2.gz NBMFUDHAAWJKIJ-RNFRBKRXSA-N 0 0 177.269 0.172 10 0 ACAERN Cc1ccn(CCn2cc(N)cn2)n1 70629260 343508657 /nfs/dbraw/zinc/50/86/57/343508657.db2.gz UJRYJGAYXJDDKI-UHFFFAOYSA-N 0 0 191.238 0.670 10 0 ACAERN Cc1[nH]ncc1-c1nc(N)no1 70630779 343509740 /nfs/dbraw/zinc/50/97/40/343509740.db2.gz MOQFWMMJLUVYPJ-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN Cc1n[nH]cc1-c1cc(N)on1 70630663 343509756 /nfs/dbraw/zinc/50/97/56/343509756.db2.gz RCBPELCDVHAXNI-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN Cc1[nH]ncc1-c1nnc([C@H](C)N)o1 70630784 343509758 /nfs/dbraw/zinc/50/97/58/343509758.db2.gz DJIPPFCCAZHSAK-BYPYZUCNSA-N 0 0 193.210 0.788 10 0 ACAERN Cc1n[nH]cc1-c1nc(N)n[nH]1 70630646 343509785 /nfs/dbraw/zinc/50/97/85/343509785.db2.gz ONPLKQWBIYVLRG-UHFFFAOYSA-N 0 0 164.172 0.085 10 0 ACAERN Cc1ccnn1Cc1nnsc1N 70629974 343509831 /nfs/dbraw/zinc/50/98/31/343509831.db2.gz JZQXXSMJKCOPRT-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1n[nH]cc1-c1cc(N)n(C)n1 70630656 343509874 /nfs/dbraw/zinc/50/98/74/343509874.db2.gz HDSSTTKEPRGTAW-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN Cc1[nH]ncc1-c1nnc(CN)o1 70630780 343509950 /nfs/dbraw/zinc/50/99/50/343509950.db2.gz UMWPQDPVOAIXOQ-UHFFFAOYSA-N 0 0 179.183 0.227 10 0 ACAERN Cc1[nH]ncc1-c1nc(CN)no1 70630752 343509967 /nfs/dbraw/zinc/50/99/67/343509967.db2.gz CGZIISCRNGJYSJ-UHFFFAOYSA-N 0 0 179.183 0.227 10 0 ACAERN CNCc1noc(-c2cn[nH]c2C)n1 70630767 343510065 /nfs/dbraw/zinc/51/00/65/343510065.db2.gz BQLPYPLLLQYPDF-UHFFFAOYSA-N 0 0 193.210 0.488 10 0 ACAERN Cc1ccn(Cc2nnsc2N)n1 70629959 343510080 /nfs/dbraw/zinc/51/00/80/343510080.db2.gz GEDWOXIVQKWMQT-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1[nH]ncc1-c1nnc([C@@H](C)N)o1 70630783 343510085 /nfs/dbraw/zinc/51/00/85/343510085.db2.gz DJIPPFCCAZHSAK-SCSAIBSYSA-N 0 0 193.210 0.788 10 0 ACAERN C[C@@H](CO)[NH2+][C@H](C)CCC(=O)[O-] 70633272 343511390 /nfs/dbraw/zinc/51/13/90/343511390.db2.gz CIYFAIRQFFNECM-RQJHMYQMSA-N 0 0 175.228 0.210 10 0 ACAERN C[C@@H](CO)[NH2+][C@@H](C)CCC(=O)[O-] 70633271 343511517 /nfs/dbraw/zinc/51/15/17/343511517.db2.gz CIYFAIRQFFNECM-BQBZGAKWSA-N 0 0 175.228 0.210 10 0 ACAERN C[C@@H]1CC[C@@H]([NH2+]CC(=O)[O-])C1 70642995 343514448 /nfs/dbraw/zinc/51/44/48/343514448.db2.gz DBSVIVRSUBOXNE-RNFRBKRXSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H]1CC[C@H]([NH2+]CC(=O)[O-])C1 70642994 343514557 /nfs/dbraw/zinc/51/45/57/343514557.db2.gz DBSVIVRSUBOXNE-BQBZGAKWSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H]1CC[C@@H]([NH2+]CC(=O)[O-])C1 70642996 343514713 /nfs/dbraw/zinc/51/47/13/343514713.db2.gz DBSVIVRSUBOXNE-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1CC[C@H]([NH2+]CC(=O)[O-])C1 70642993 343514739 /nfs/dbraw/zinc/51/47/39/343514739.db2.gz DBSVIVRSUBOXNE-RQJHMYQMSA-N 0 0 157.213 0.849 10 0 ACAERN Nc1cccc(NCc2nc[nH]n2)c1 70645941 343517253 /nfs/dbraw/zinc/51/72/53/343517253.db2.gz XNJKZMKRGCDQQF-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN CCn1cnnc1-c1cc(N)n[nH]1 70647461 343517273 /nfs/dbraw/zinc/51/72/73/343517273.db2.gz CQRDTRSHBOVIQE-UHFFFAOYSA-N 0 0 178.199 0.270 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cc(N)n[nH]1 70647291 343517282 /nfs/dbraw/zinc/51/72/82/343517282.db2.gz JKDGBELLZYXABO-WHFBIAKZSA-N 0 0 180.211 0.130 10 0 ACAERN Nc1cnc(NCc2ncc[nH]2)nc1 70645967 343517290 /nfs/dbraw/zinc/51/72/90/343517290.db2.gz XRWHLHZYXWTOOQ-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[C@H](NC(=O)c1cc(N)n[nH]1)C1CC1 70646919 343517296 /nfs/dbraw/zinc/51/72/96/343517296.db2.gz DOKWVMDYSYPVMS-YFKPBYRVSA-N 0 0 194.238 0.520 10 0 ACAERN c1cnc(NCCc2nnc[nH]2)nc1 70646469 343517324 /nfs/dbraw/zinc/51/73/24/343517324.db2.gz NFQRBGGSJXWHRR-UHFFFAOYSA-N 0 0 190.210 0.249 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cc(N)n[nH]1 70647293 343517347 /nfs/dbraw/zinc/51/73/47/343517347.db2.gz JKDGBELLZYXABO-CRCLSJGQSA-N 0 0 180.211 0.130 10 0 ACAERN CCCn1cnnc1-c1cc(N)n[nH]1 70647462 343517349 /nfs/dbraw/zinc/51/73/49/343517349.db2.gz CGSQLVPCEPCLKH-UHFFFAOYSA-N 0 0 192.226 0.660 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(N)n[nH]1 70647290 343517358 /nfs/dbraw/zinc/51/73/58/343517358.db2.gz JKDGBELLZYXABO-UHNVWZDZSA-N 0 0 180.211 0.130 10 0 ACAERN Cc1noc(-c2cc(N)n[nH]2)n1 70647425 343517378 /nfs/dbraw/zinc/51/73/78/343517378.db2.gz VRUYEGBKIHIVRL-UHFFFAOYSA-N 0 0 165.156 0.350 10 0 ACAERN CC(C)[C@H](C)NC(=O)c1cc(N)n[nH]1 70646871 343517396 /nfs/dbraw/zinc/51/73/96/343517396.db2.gz MJGQIEROOAIDEQ-LURJTMIESA-N 0 0 196.254 0.766 10 0 ACAERN c1cc(NCc2ncc[nH]2)ncn1 70646553 343517398 /nfs/dbraw/zinc/51/73/98/343517398.db2.gz OSUZLXQYSUXNJU-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN c1cnc(NCc2ncc[nH]2)cn1 70646538 343517423 /nfs/dbraw/zinc/51/74/23/343517423.db2.gz XKHNNCPFIVBSMQ-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN CC(C)[C@@H](C)NC(=O)c1cc(N)n[nH]1 70646870 343517445 /nfs/dbraw/zinc/51/74/45/343517445.db2.gz MJGQIEROOAIDEQ-ZCFIWIBFSA-N 0 0 196.254 0.766 10 0 ACAERN c1cc(NCCc2nnc[nH]2)ncn1 70646492 343517449 /nfs/dbraw/zinc/51/74/49/343517449.db2.gz OKADBVVQMYGIJK-UHFFFAOYSA-N 0 0 190.210 0.249 10 0 ACAERN CCc1noc(-c2cc(N)n[nH]2)n1 70647424 343517454 /nfs/dbraw/zinc/51/74/54/343517454.db2.gz ZKSIMYQXAVULFL-UHFFFAOYSA-N 0 0 179.183 0.604 10 0 ACAERN CCCc1noc(-c2cc(N)n[nH]2)n1 70647429 343517456 /nfs/dbraw/zinc/51/74/56/343517456.db2.gz ZCJWYYQBGXWPBQ-UHFFFAOYSA-N 0 0 193.210 0.994 10 0 ACAERN COCc1noc(-c2cc(N)n[nH]2)n1 70647432 343517466 /nfs/dbraw/zinc/51/74/66/343517466.db2.gz JBRIDZWAAKNNJC-UHFFFAOYSA-N 0 0 195.182 0.188 10 0 ACAERN CC(C)(C)CNC(=O)c1cc(N)n[nH]1 70647024 343517469 /nfs/dbraw/zinc/51/74/69/343517469.db2.gz KFXXYDIWRLQZTK-UHFFFAOYSA-N 0 0 196.254 0.768 10 0 ACAERN C[C@@H]1CCN(C(=O)c2cc(N)n[nH]2)C1 70647029 343517476 /nfs/dbraw/zinc/51/74/76/343517476.db2.gz HGZZNSYTPANHLF-ZCFIWIBFSA-N 0 0 194.238 0.474 10 0 ACAERN Nc1cc(C(=O)NCC2CCC2)[nH]n1 70646896 343517479 /nfs/dbraw/zinc/51/74/79/343517479.db2.gz CDZYHYFNWKUNCY-UHFFFAOYSA-N 0 0 194.238 0.522 10 0 ACAERN c1nnc(CCNc2nncs2)[nH]1 70646458 343517495 /nfs/dbraw/zinc/51/74/95/343517495.db2.gz RHTAYWRWLLHXMP-UHFFFAOYSA-N 0 0 196.239 0.311 10 0 ACAERN c1cnnc(NCc2ncc[nH]2)c1 70646517 343517575 /nfs/dbraw/zinc/51/75/75/343517575.db2.gz OYQFBVBGJKDRHX-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cc(N)n[nH]1 70647292 343517527 /nfs/dbraw/zinc/51/75/27/343517527.db2.gz JKDGBELLZYXABO-RFZPGFLSSA-N 0 0 180.211 0.130 10 0 ACAERN Nc1cc(C(=O)Nc2ccon2)[nH]n1 70647302 343517530 /nfs/dbraw/zinc/51/75/30/343517530.db2.gz BERONLROJSXJSP-UHFFFAOYSA-N 0 0 193.166 0.232 10 0 ACAERN C[C@@H](NC(=O)c1cc(N)n[nH]1)C1CC1 70646920 343517554 /nfs/dbraw/zinc/51/75/54/343517554.db2.gz DOKWVMDYSYPVMS-RXMQYKEDSA-N 0 0 194.238 0.520 10 0 ACAERN Cc1nc(-c2cc(N)n[nH]2)n[nH]1 70647446 343517559 /nfs/dbraw/zinc/51/75/59/343517559.db2.gz ZTJJPYWJFGNMCJ-UHFFFAOYSA-N 0 0 164.172 0.085 10 0 ACAERN CCc1nc(-c2cc(N)n[nH]2)n[nH]1 70647447 343517569 /nfs/dbraw/zinc/51/75/69/343517569.db2.gz KLCHZLYYVCGPJE-UHFFFAOYSA-N 0 0 178.199 0.339 10 0 ACAERN Nc1cc(C(=O)NC2CCC2)[nH]n1 70647289 343517572 /nfs/dbraw/zinc/51/75/72/343517572.db2.gz OOHVXVONKZRGGG-UHFFFAOYSA-N 0 0 180.211 0.274 10 0 ACAERN Nc1ccc(NCc2nc[nH]n2)nc1 70645926 343517590 /nfs/dbraw/zinc/51/75/90/343517590.db2.gz BXXAVOCWCFUFLZ-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[C@H]1CCN(C(=O)c2cc(N)n[nH]2)C1 70647030 343517598 /nfs/dbraw/zinc/51/75/98/343517598.db2.gz HGZZNSYTPANHLF-LURJTMIESA-N 0 0 194.238 0.474 10 0 ACAERN Nc1ccc(NCc2ncc[nH]2)nc1 70645975 343517619 /nfs/dbraw/zinc/51/76/19/343517619.db2.gz XGSZXHGEERSTPE-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN CCn1c(C)nnc1-c1cc(N)n[nH]1 70647454 343517631 /nfs/dbraw/zinc/51/76/31/343517631.db2.gz VMNUJEQRNHFLJZ-UHFFFAOYSA-N 0 0 192.226 0.579 10 0 ACAERN Nc1cccnc1NCc1ncc[nH]1 70645964 343517633 /nfs/dbraw/zinc/51/76/33/343517633.db2.gz SPQHXSBKXVORFG-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1cc(C(=O)NCC2CC2)[nH]n1 70646810 343517637 /nfs/dbraw/zinc/51/76/37/343517637.db2.gz BCONMXPMSZNLTJ-UHFFFAOYSA-N 0 0 180.211 0.132 10 0 ACAERN CC(C)N(C)C(=O)c1cc(N)n[nH]1 70646807 343517642 /nfs/dbraw/zinc/51/76/42/343517642.db2.gz XSHUHBMUGVLPAI-UHFFFAOYSA-N 0 0 182.227 0.472 10 0 ACAERN CCN(C)C(=O)c1cc(N)n[nH]1 70646879 343517648 /nfs/dbraw/zinc/51/76/48/343517648.db2.gz VFMZSUGHPKAWKL-UHFFFAOYSA-N 0 0 168.200 0.084 10 0 ACAERN CC[C@@]1(COC)C[C@@H](O)CCO1 70657551 343520754 /nfs/dbraw/zinc/52/07/54/343520754.db2.gz OXZWBANHQCZPSG-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CCO[C@@H](C)c1nc(N)c(C)c(=O)[nH]1 70648483 343517895 /nfs/dbraw/zinc/51/78/95/343517895.db2.gz MYQSJQUHYXYNEV-LURJTMIESA-N 0 0 197.238 0.758 10 0 ACAERN CCO[C@@H](C)c1noc(N)n1 70649411 343517912 /nfs/dbraw/zinc/51/79/12/343517912.db2.gz SMPMLPQFXXEDKE-BYPYZUCNSA-N 0 0 157.173 0.749 10 0 ACAERN CCO[C@H](C)c1nc(N)c(C)c(=O)[nH]1 70648484 343518008 /nfs/dbraw/zinc/51/80/08/343518008.db2.gz MYQSJQUHYXYNEV-ZCFIWIBFSA-N 0 0 197.238 0.758 10 0 ACAERN CCO[C@H](C)c1noc(N)n1 70649412 343518074 /nfs/dbraw/zinc/51/80/74/343518074.db2.gz SMPMLPQFXXEDKE-SCSAIBSYSA-N 0 0 157.173 0.749 10 0 ACAERN CCO[C@@H](C)c1ncnc(N)n1 70649547 343518076 /nfs/dbraw/zinc/51/80/76/343518076.db2.gz MCPIBFPOCLUGEF-YFKPBYRVSA-N 0 0 168.200 0.551 10 0 ACAERN CCO[C@H](C)c1ncnc(N)n1 70649548 343518629 /nfs/dbraw/zinc/51/86/29/343518629.db2.gz MCPIBFPOCLUGEF-RXMQYKEDSA-N 0 0 168.200 0.551 10 0 ACAERN C[C@@H](NC(N)=O)c1nccs1 70650489 343518914 /nfs/dbraw/zinc/51/89/14/343518914.db2.gz KNUVJZFIXUMTHS-SCSAIBSYSA-N 0 0 171.225 0.872 10 0 ACAERN C[C@H](NC(N)=O)c1nccs1 70650488 343518962 /nfs/dbraw/zinc/51/89/62/343518962.db2.gz KNUVJZFIXUMTHS-BYPYZUCNSA-N 0 0 171.225 0.872 10 0 ACAERN C[C@H]1CC[C@@](O)(C(N)=O)C1 70651542 343519180 /nfs/dbraw/zinc/51/91/80/343519180.db2.gz JWOYUAKTGQXYJS-FSPLSTOPSA-N 0 0 143.186 0.023 10 0 ACAERN C[C@H]1CC[C@](O)(C(N)=O)C1 70651540 343519247 /nfs/dbraw/zinc/51/92/47/343519247.db2.gz JWOYUAKTGQXYJS-CAHLUQPWSA-N 0 0 143.186 0.023 10 0 ACAERN C[C@H](O)c1csc(N)n1 70651550 343519361 /nfs/dbraw/zinc/51/93/61/343519361.db2.gz CKZAMDAFHINZHU-VKHMYHEASA-N 0 0 144.199 0.779 10 0 ACAERN CSCC(=O)NCc1ncc[nH]1 70651646 343519367 /nfs/dbraw/zinc/51/93/67/343519367.db2.gz SMHRFWPRLCLMJI-UHFFFAOYSA-N 0 0 185.252 0.389 10 0 ACAERN C[C@@H](O)c1csc(N)n1 70651551 343519476 /nfs/dbraw/zinc/51/94/76/343519476.db2.gz CKZAMDAFHINZHU-GSVOUGTGSA-N 0 0 144.199 0.779 10 0 ACAERN CSCCC(=O)NCc1ncc[nH]1 70651615 343519492 /nfs/dbraw/zinc/51/94/92/343519492.db2.gz VJQGXKNWQUVPDD-UHFFFAOYSA-N 0 0 199.279 0.779 10 0 ACAERN C[C@@H]1CC[C@@](O)(C(N)=O)C1 70651541 343519532 /nfs/dbraw/zinc/51/95/32/343519532.db2.gz JWOYUAKTGQXYJS-VDTYLAMSSA-N 0 0 143.186 0.023 10 0 ACAERN C[C@@H]1CC[C@](O)(C(N)=O)C1 70651539 343519543 /nfs/dbraw/zinc/51/95/43/343519543.db2.gz JWOYUAKTGQXYJS-IYSWYEEDSA-N 0 0 143.186 0.023 10 0 ACAERN CCc1c(O)nc(NC2CC2)[nH]c1=O 70652515 343519893 /nfs/dbraw/zinc/51/98/93/343519893.db2.gz ZCZHJDNYJODJQH-UHFFFAOYSA-N 0 0 195.222 0.612 10 0 ACAERN CC1(C)CCC(O)(C(N)=O)CC1 70654664 343520314 /nfs/dbraw/zinc/52/03/14/343520314.db2.gz XSRCJOMTLFICFH-UHFFFAOYSA-N 0 0 171.240 0.803 10 0 ACAERN NC(=O)NC(=O)c1ccc(Cl)cn1 70657794 343520816 /nfs/dbraw/zinc/52/08/16/343520816.db2.gz LUFRYJDGGNCTJJ-UHFFFAOYSA-N 0 0 199.597 0.544 10 0 ACAERN CC[C@@]1(COC)C[C@H](O)CCO1 70657549 343520867 /nfs/dbraw/zinc/52/08/67/343520867.db2.gz OXZWBANHQCZPSG-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@]1(COC)C[C@H](O)CCO1 70657548 343520876 /nfs/dbraw/zinc/52/08/76/343520876.db2.gz OXZWBANHQCZPSG-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN NNCc1ccc(Cl)cn1 70657593 343520894 /nfs/dbraw/zinc/52/08/94/343520894.db2.gz NLGADSJTGLGVNI-UHFFFAOYSA-N 0 0 157.604 0.698 10 0 ACAERN CC[C@]1(COC)C[C@@H](O)CCO1 70657550 343520915 /nfs/dbraw/zinc/52/09/15/343520915.db2.gz OXZWBANHQCZPSG-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN NC(=O)N1CCC[C@@H](C(N)=S)C1 70663561 343523049 /nfs/dbraw/zinc/52/30/49/343523049.db2.gz HBYHTWOSWSCIAC-RXMQYKEDSA-N 0 0 187.268 0.063 10 0 ACAERN NC(=O)N1CCC[C@H](C(N)=S)C1 70663560 343523060 /nfs/dbraw/zinc/52/30/60/343523060.db2.gz HBYHTWOSWSCIAC-YFKPBYRVSA-N 0 0 187.268 0.063 10 0 ACAERN O=C1C[C@@H](Cc2ccco2)C(=O)N1 70676013 343523280 /nfs/dbraw/zinc/52/32/80/343523280.db2.gz VQUFHYAZIOEJFY-ZCFIWIBFSA-N 0 0 179.175 0.485 10 0 ACAERN O=C1C[C@@H]([C@H]2CCCOC2)C(=O)N1 70675996 343523249 /nfs/dbraw/zinc/52/32/49/343523249.db2.gz FTWAJKVBIRZWRN-BQBZGAKWSA-N 0 0 183.207 0.076 10 0 ACAERN O=C1C/C(=C/c2ccco2)C(=O)N1 70675845 343523255 /nfs/dbraw/zinc/52/32/55/343523255.db2.gz DYMLXQXKVYXHTQ-XQRVVYSFSA-N 0 0 177.159 0.710 10 0 ACAERN O=C1C[C@@H]([C@@H]2CCCOC2)C(=O)N1 70675997 343523258 /nfs/dbraw/zinc/52/32/58/343523258.db2.gz FTWAJKVBIRZWRN-RQJHMYQMSA-N 0 0 183.207 0.076 10 0 ACAERN CC/C(C)=C1/CC(=O)NC1=O 70675534 343523291 /nfs/dbraw/zinc/52/32/91/343523291.db2.gz FJQNNKPPSAPLTP-WAYWQWQTSA-N 0 0 153.181 0.759 10 0 ACAERN O=C1C/C(=C/[C@@H]2CCCOC2)C(=O)N1 70675565 343523305 /nfs/dbraw/zinc/52/33/05/343523305.db2.gz RETRVGTZXOOKEB-OJKBXMANSA-N 0 0 195.218 0.386 10 0 ACAERN O=C1C[C@@H](CC2CCOCC2)C(=O)N1 70675954 343523321 /nfs/dbraw/zinc/52/33/21/343523321.db2.gz OOOGUAVSPUKXKT-MRVPVSSYSA-N 0 0 197.234 0.466 10 0 ACAERN O=C1C/C(=C2\CCCOC2)C(=O)N1 70675802 343523333 /nfs/dbraw/zinc/52/33/33/343523333.db2.gz POPVMTKIGVYARN-SREVYHEPSA-N 0 0 181.191 0.140 10 0 ACAERN C/C(=C1\CC(=O)NC1=O)C1CC1 70675590 343523345 /nfs/dbraw/zinc/52/33/45/343523345.db2.gz TXLTUQBCTKVNHZ-ALCCZGGFSA-N 0 0 165.192 0.759 10 0 ACAERN O=C1CC(=C2CCOCC2)C(=O)N1 70675882 343523348 /nfs/dbraw/zinc/52/33/48/343523348.db2.gz ZTLDNENVDIACNW-UHFFFAOYSA-N 0 0 181.191 0.140 10 0 ACAERN O=C1C/C(=C2\CCCSC2)C(=O)N1 70675757 343523357 /nfs/dbraw/zinc/52/33/57/343523357.db2.gz QSQUJXDWEWYTNO-SREVYHEPSA-N 0 0 197.259 0.857 10 0 ACAERN O=C1C/C(=C/c2ccoc2)C(=O)N1 70675932 343523431 /nfs/dbraw/zinc/52/34/31/343523431.db2.gz BYGJXJBRUFRZHA-CLTKARDFSA-N 0 0 177.159 0.710 10 0 ACAERN CC(C)/C=C1/CC(=O)NC1=O 70675511 343523469 /nfs/dbraw/zinc/52/34/69/343523469.db2.gz BXJLHEIDQHVRCT-UTCJRWHESA-N 0 0 153.181 0.615 10 0 ACAERN O=C1C/C(=C/c2cccnc2)C(=O)N1 70675913 343523477 /nfs/dbraw/zinc/52/34/77/343523477.db2.gz MTMRHCXLBGBJOD-YWEYNIOJSA-N 0 0 188.186 0.512 10 0 ACAERN O=C1C/C(=C/[C@H]2CCCOC2)C(=O)N1 70675562 343523481 /nfs/dbraw/zinc/52/34/81/343523481.db2.gz RETRVGTZXOOKEB-UDGZVJEDSA-N 0 0 195.218 0.386 10 0 ACAERN O=C1CC(=C2CCCC2)C(=O)N1 70675520 343523483 /nfs/dbraw/zinc/52/34/83/343523483.db2.gz FECNNRSYGNPIHT-UHFFFAOYSA-N 0 0 165.192 0.904 10 0 ACAERN O=C1C/C(=C/C2CC2)C(=O)N1 70675686 343523522 /nfs/dbraw/zinc/52/35/22/343523522.db2.gz QYFPQHXWAIRIMA-UTCJRWHESA-N 0 0 151.165 0.369 10 0 ACAERN O=C1C/C(=C/c2ccncc2)C(=O)N1 70675843 343523529 /nfs/dbraw/zinc/52/35/29/343523529.db2.gz ZENKWHZDSIHIFD-YVMONPNESA-N 0 0 188.186 0.512 10 0 ACAERN CC[C@H](C)[C@H]1CC(=O)NC1=O 70676037 343523538 /nfs/dbraw/zinc/52/35/38/343523538.db2.gz JGLBYOBFJLTWLI-NTSWFWBYSA-N 0 0 155.197 0.695 10 0 ACAERN CC(C)[C@@H]1CC(=O)NC1=O 70676540 343523739 /nfs/dbraw/zinc/52/37/39/343523739.db2.gz JBSUHIQTOCAYPR-YFKPBYRVSA-N 0 0 141.170 0.305 10 0 ACAERN O=C1C/C(=C2/CCSC2)C(=O)N1 70675745 343523554 /nfs/dbraw/zinc/52/35/54/343523554.db2.gz YZQXHINWHAAFAR-AATRIKPKSA-N 0 0 183.232 0.466 10 0 ACAERN O=C1C[C@H](Cc2ccccn2)C(=O)N1 70675943 343523586 /nfs/dbraw/zinc/52/35/86/343523586.db2.gz WAKSFKJWJUATFJ-ZETCQYMHSA-N 0 0 190.202 0.287 10 0 ACAERN O=C1C[C@@H](C[C@H]2CCOC2)C(=O)N1 70676091 343523701 /nfs/dbraw/zinc/52/37/01/343523701.db2.gz FWZUFBVWJRHYKK-RNFRBKRXSA-N 0 0 183.207 0.076 10 0 ACAERN O=C1C[C@@H](C2CCOCC2)C(=O)N1 70676145 343523707 /nfs/dbraw/zinc/52/37/07/343523707.db2.gz GORWFWGKVKBKNS-ZETCQYMHSA-N 0 0 183.207 0.076 10 0 ACAERN O=C1C[C@@H](CC2CC2)C(=O)N1 70676369 343523720 /nfs/dbraw/zinc/52/37/20/343523720.db2.gz JAJKLZODDHWYLH-ZCFIWIBFSA-N 0 0 153.181 0.449 10 0 ACAERN O=C1C[C@@H](C[C@@H]2CCOC2)C(=O)N1 70676090 343523723 /nfs/dbraw/zinc/52/37/23/343523723.db2.gz FWZUFBVWJRHYKK-NKWVEPMBSA-N 0 0 183.207 0.076 10 0 ACAERN CC(C)[C@@H](C)[C@@H]1CC(=O)NC1=O 70676236 343523776 /nfs/dbraw/zinc/52/37/76/343523776.db2.gz PBRNSUMDSXFWBR-RQJHMYQMSA-N 0 0 169.224 0.941 10 0 ACAERN CC(C)[C@H](C)[C@@H]1CC(=O)NC1=O 70676238 343523784 /nfs/dbraw/zinc/52/37/84/343523784.db2.gz PBRNSUMDSXFWBR-BQBZGAKWSA-N 0 0 169.224 0.941 10 0 ACAERN O=C1C[C@@H](C2CCCC2)C(=O)N1 70676372 343523811 /nfs/dbraw/zinc/52/38/11/343523811.db2.gz GSLAHOUMXIWQBZ-ZETCQYMHSA-N 0 0 167.208 0.839 10 0 ACAERN O=C1C[C@@H](Cc2ccoc2)C(=O)N1 70676104 343523839 /nfs/dbraw/zinc/52/38/39/343523839.db2.gz VDBTZASANZNXLK-SSDOTTSWSA-N 0 0 179.175 0.485 10 0 ACAERN O=C1CC[C@@H](Cn2cc[nH]c2=S)N1 70681312 343523867 /nfs/dbraw/zinc/52/38/67/343523867.db2.gz MOAMQTFXOPNNNP-LURJTMIESA-N 0 0 197.263 0.824 10 0 ACAERN O=C1CC[C@@H](CNc2ccccn2)N1 70681249 343523873 /nfs/dbraw/zinc/52/38/73/343523873.db2.gz MMBRRPONMACVHW-QMMMGPOBSA-N 0 0 191.234 0.772 10 0 ACAERN O=C1C[C@@H](C[C@@H]2CCCOC2)C(=O)N1 70676175 343523884 /nfs/dbraw/zinc/52/38/84/343523884.db2.gz OXJBWTUIWSGQNF-JGVFFNPUSA-N 0 0 197.234 0.466 10 0 ACAERN O=C1CC[C@H](Cn2cc[nH]c2=S)N1 70681315 343523932 /nfs/dbraw/zinc/52/39/32/343523932.db2.gz MOAMQTFXOPNNNP-ZCFIWIBFSA-N 0 0 197.263 0.824 10 0 ACAERN Cc1ccc(C[C@@H]2CC(=O)NC2=O)o1 70676288 343523943 /nfs/dbraw/zinc/52/39/43/343523943.db2.gz KLWCQGBPBNNMMU-SSDOTTSWSA-N 0 0 193.202 0.793 10 0 ACAERN C[C@H](C1CC1)[C@H]1CC(=O)NC1=O 70676477 343523947 /nfs/dbraw/zinc/52/39/47/343523947.db2.gz MAILNIAYEFFWKM-IYSWYEEDSA-N 0 0 167.208 0.695 10 0 ACAERN O=C1CC[C@@H](Cn2cn[nH]c2=S)N1 70681329 343523950 /nfs/dbraw/zinc/52/39/50/343523950.db2.gz UYIXLUYFWLCQFN-YFKPBYRVSA-N 0 0 198.251 0.219 10 0 ACAERN O=C1CC[C@H](CNc2ccccn2)N1 70681251 343523957 /nfs/dbraw/zinc/52/39/57/343523957.db2.gz MMBRRPONMACVHW-MRVPVSSYSA-N 0 0 191.234 0.772 10 0 ACAERN C[C@@H](C1CC1)[C@H]1CC(=O)NC1=O 70676475 343523969 /nfs/dbraw/zinc/52/39/69/343523969.db2.gz MAILNIAYEFFWKM-CAHLUQPWSA-N 0 0 167.208 0.695 10 0 ACAERN O=C1CC[C@@H](Cn2cccc2)N1 70681497 343524192 /nfs/dbraw/zinc/52/41/92/343524192.db2.gz LKFWDRILFKVFCV-QMMMGPOBSA-N 0 0 164.208 0.767 10 0 ACAERN CC1(C)CCC[C@@](O)(C(N)=O)C1 70684476 343524245 /nfs/dbraw/zinc/52/42/45/343524245.db2.gz DIPGESPJTXFPKD-VIFPVBQESA-N 0 0 171.240 0.803 10 0 ACAERN O=C1CC[C@H](Cn2cccc2)N1 70681499 343524261 /nfs/dbraw/zinc/52/42/61/343524261.db2.gz LKFWDRILFKVFCV-MRVPVSSYSA-N 0 0 164.208 0.767 10 0 ACAERN CC1(C)CCC[C@](O)(C(N)=O)C1 70684463 343524331 /nfs/dbraw/zinc/52/43/31/343524331.db2.gz DIPGESPJTXFPKD-SECBINFHSA-N 0 0 171.240 0.803 10 0 ACAERN O=C1CC[C@H](Cn2cn[nH]c2=S)N1 70681331 343524476 /nfs/dbraw/zinc/52/44/76/343524476.db2.gz UYIXLUYFWLCQFN-RXMQYKEDSA-N 0 0 198.251 0.219 10 0 ACAERN CC[C@@H](O)Cn1nccc1C 70685932 343524574 /nfs/dbraw/zinc/52/45/74/343524574.db2.gz MJUZQIMXAPBPTO-MRVPVSSYSA-N 0 0 154.213 0.962 10 0 ACAERN Cc1ccnn1CC(N)=S 70685416 343524639 /nfs/dbraw/zinc/52/46/39/343524639.db2.gz FGFBANREICARGP-UHFFFAOYSA-N 0 0 155.226 0.478 10 0 ACAERN CC[C@H](O)Cn1nccc1C 70685927 343524732 /nfs/dbraw/zinc/52/47/32/343524732.db2.gz MJUZQIMXAPBPTO-QMMMGPOBSA-N 0 0 154.213 0.962 10 0 ACAERN Cc1ccn(CC(C)(C)O)n1 70685844 343524811 /nfs/dbraw/zinc/52/48/11/343524811.db2.gz LJVRXBJXOPBBHY-UHFFFAOYSA-N 0 0 154.213 0.962 10 0 ACAERN Cc1ccn(CC(N)=S)n1 70685383 343524814 /nfs/dbraw/zinc/52/48/14/343524814.db2.gz NNOIRNZVZVVCGU-UHFFFAOYSA-N 0 0 155.226 0.478 10 0 ACAERN CNC(=O)CCn1ccc(C)n1 70687766 343525069 /nfs/dbraw/zinc/52/50/69/343525069.db2.gz YKDBAZAGHDNAJW-UHFFFAOYSA-N 0 0 167.212 0.328 10 0 ACAERN Cc1ccn(Cc2nccn2C)n1 70687987 343525071 /nfs/dbraw/zinc/52/50/71/343525071.db2.gz QESGZRXGHCMKSM-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN Cc1ccn([C@@H]2COCC[C@H]2O)n1 70686135 343525075 /nfs/dbraw/zinc/52/50/75/343525075.db2.gz MIBNSLMQYIJSIW-RKDXNWHRSA-N 0 0 182.223 0.514 10 0 ACAERN Cc1ccn([C@H]2COCC[C@@H]2O)n1 70686131 343525080 /nfs/dbraw/zinc/52/50/80/343525080.db2.gz MIBNSLMQYIJSIW-IUCAKERBSA-N 0 0 182.223 0.514 10 0 ACAERN CNC(=O)[C@@H](C)n1ccc(C)n1 70687883 343525081 /nfs/dbraw/zinc/52/50/81/343525081.db2.gz ITOGHSLKDTZFLH-SSDOTTSWSA-N 0 0 167.212 0.499 10 0 ACAERN Cc1ccn([C@@H]2COCC[C@@H]2O)n1 70686129 343525082 /nfs/dbraw/zinc/52/50/82/343525082.db2.gz MIBNSLMQYIJSIW-BDAKNGLRSA-N 0 0 182.223 0.514 10 0 ACAERN COCCn1ccc(C)n1 70687728 343525104 /nfs/dbraw/zinc/52/51/04/343525104.db2.gz ZVDSCRFLXSBJQT-UHFFFAOYSA-N 0 0 140.186 0.838 10 0 ACAERN Cc1ccn(Cc2nnc(C)o2)n1 70687743 343525121 /nfs/dbraw/zinc/52/51/21/343525121.db2.gz DHXBCCXQBLTLPQ-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN Cc1ccn(C[C@H]2CNC(=O)O2)n1 70687868 343525132 /nfs/dbraw/zinc/52/51/32/343525132.db2.gz XCLUSILEUCTRQT-SSDOTTSWSA-N 0 0 181.195 0.300 10 0 ACAERN Cc1ccnn1C[C@@H](O)C1CC1 70686253 343525139 /nfs/dbraw/zinc/52/51/39/343525139.db2.gz JRVQQQJIHLQJKR-SECBINFHSA-N 0 0 166.224 0.962 10 0 ACAERN Cc1ccn(Cc2ncon2)n1 70687649 343525223 /nfs/dbraw/zinc/52/52/23/343525223.db2.gz GJTUOIJMLSUQNA-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN Cc1ccn(CCN2CC[NH+]=C2[O-])n1 70688012 343525267 /nfs/dbraw/zinc/52/52/67/343525267.db2.gz JYEKNZKWOWVRDB-UHFFFAOYSA-N 0 0 194.238 0.217 10 0 ACAERN CNC(=O)[C@H](C)n1ccc(C)n1 70687880 343525283 /nfs/dbraw/zinc/52/52/83/343525283.db2.gz ITOGHSLKDTZFLH-ZETCQYMHSA-N 0 0 167.212 0.499 10 0 ACAERN Cc1ccn([C@H](C)C(=O)N(C)C)n1 70687655 343525295 /nfs/dbraw/zinc/52/52/95/343525295.db2.gz JVMYNVFGPHQNOT-MRVPVSSYSA-N 0 0 181.239 0.841 10 0 ACAERN Cc1ccnn1C[C@H](O)C1CC1 70686250 343525298 /nfs/dbraw/zinc/52/52/98/343525298.db2.gz JRVQQQJIHLQJKR-VIFPVBQESA-N 0 0 166.224 0.962 10 0 ACAERN Cc1ccnn1CCC(N)=O 70686026 343525341 /nfs/dbraw/zinc/52/53/41/343525341.db2.gz XMQIYOZWNGOZDC-UHFFFAOYSA-N 0 0 153.185 0.067 10 0 ACAERN Cc1ccn(C[C@@H]2CNC(=O)O2)n1 70687863 343525351 /nfs/dbraw/zinc/52/53/51/343525351.db2.gz XCLUSILEUCTRQT-ZETCQYMHSA-N 0 0 181.195 0.300 10 0 ACAERN Cc1ccn(Cc2nonc2C)n1 70688127 343525532 /nfs/dbraw/zinc/52/55/32/343525532.db2.gz GKDMNCRALSOFHI-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN Cc1ccnn1Cc1ncon1 70688209 343525518 /nfs/dbraw/zinc/52/55/18/343525518.db2.gz XYFHMFLVXHYRRT-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN Cc1ccn(-c2cccnn2)n1 70688511 343525545 /nfs/dbraw/zinc/52/55/45/343525545.db2.gz PEZZYDYIWZIDOJ-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN Cc1ccn([C@@H]2CCN(C)C2=O)n1 70688144 343525550 /nfs/dbraw/zinc/52/55/50/343525550.db2.gz OLNISVSZNGAJBG-MRVPVSSYSA-N 0 0 179.223 0.595 10 0 ACAERN Cc1ccnn1C[C@H]1CNC(=O)O1 70688293 343525557 /nfs/dbraw/zinc/52/55/57/343525557.db2.gz WJKRUYPPNVVBSV-SSDOTTSWSA-N 0 0 181.195 0.300 10 0 ACAERN Cc1ccn(-c2ccncn2)n1 70688502 343525610 /nfs/dbraw/zinc/52/56/10/343525610.db2.gz CEKRZIWGDRFUAE-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN Cc1nc(Cn2nccc2C)no1 70688362 343525612 /nfs/dbraw/zinc/52/56/12/343525612.db2.gz PVKIGSDFNXCJBV-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN Cc1ccnn1Cc1cnn(C)c1 70688427 343525637 /nfs/dbraw/zinc/52/56/37/343525637.db2.gz IWBIBDSUQMRGLR-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN Cc1ccn(Cc2cnn(C)c2)n1 70688165 343525653 /nfs/dbraw/zinc/52/56/53/343525653.db2.gz KAMFDEMUACFRTQ-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN Cc1ccn(Cc2nnc(C)n2C)n1 70688171 343525657 /nfs/dbraw/zinc/52/56/57/343525657.db2.gz BVHZVCJMLKWOCQ-UHFFFAOYSA-N 0 0 191.238 0.677 10 0 ACAERN Cc1ccnn1Cc1nccn1C 70688330 343525661 /nfs/dbraw/zinc/52/56/61/343525661.db2.gz GNXZWGQTTFVEID-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN Cc1ccn(-c2cnccn2)n1 70688484 343525679 /nfs/dbraw/zinc/52/56/79/343525679.db2.gz QDRRGORGUYKLHB-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN Cc1ccn([C@H]2CCN(C)C2=O)n1 70688149 343525688 /nfs/dbraw/zinc/52/56/88/343525688.db2.gz OLNISVSZNGAJBG-QMMMGPOBSA-N 0 0 179.223 0.595 10 0 ACAERN Cc1ccn(-c2nccn(C)c2=O)n1 70688495 343525689 /nfs/dbraw/zinc/52/56/89/343525689.db2.gz ZKQLXCJCTJSQFK-UHFFFAOYSA-N 0 0 190.206 0.274 10 0 ACAERN Cc1ccnn1C[C@@H]1CNC(=O)O1 70688292 343525693 /nfs/dbraw/zinc/52/56/93/343525693.db2.gz WJKRUYPPNVVBSV-ZETCQYMHSA-N 0 0 181.195 0.300 10 0 ACAERN Cc1nonc1Cn1nccc1C 70688413 343525709 /nfs/dbraw/zinc/52/57/09/343525709.db2.gz JWVPRJIRBCKHIM-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN Cc1ccn(-c2ncccn2)n1 70688454 343525715 /nfs/dbraw/zinc/52/57/15/343525715.db2.gz WTZYDVKZYIZQQG-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN Cc1n[nH]cc1-c1nc(=S)[nH][nH]1 70705901 343525959 /nfs/dbraw/zinc/52/59/59/343525959.db2.gz ZAIZRYBXKBKCGX-UHFFFAOYSA-N 0 0 181.224 0.792 10 0 ACAERN Cc1n[nH]cc1[C@@H](O)c1nccn1C 70706109 343525967 /nfs/dbraw/zinc/52/59/67/343525967.db2.gz CKPZQHWPLSEHEB-MRVPVSSYSA-N 0 0 192.222 0.533 10 0 ACAERN Cc1c(Cl)cnn1CCC(N)=O 70704143 343526039 /nfs/dbraw/zinc/52/60/39/343526039.db2.gz KLUZDACBQPEMQO-UHFFFAOYSA-N 0 0 187.630 0.720 10 0 ACAERN Cc1nn(CC(N)=O)cc1Cl 70704138 343526064 /nfs/dbraw/zinc/52/60/64/343526064.db2.gz ZZBRXHHIXBQAMJ-UHFFFAOYSA-N 0 0 173.603 0.330 10 0 ACAERN Cc1nn(CCC(N)=O)cc1Cl 70704139 343526151 /nfs/dbraw/zinc/52/61/51/343526151.db2.gz SDNALCUISGMDHA-UHFFFAOYSA-N 0 0 187.630 0.720 10 0 ACAERN Cc1n[nH]cc1[C@H](O)c1nccn1C 70706105 343526195 /nfs/dbraw/zinc/52/61/95/343526195.db2.gz CKPZQHWPLSEHEB-QMMMGPOBSA-N 0 0 192.222 0.533 10 0 ACAERN Cc1nc(-c2c[nH]nc2C)n[nH]1 70705873 343526217 /nfs/dbraw/zinc/52/62/17/343526217.db2.gz SQJHQIHRFTXRAT-UHFFFAOYSA-N 0 0 163.184 0.812 10 0 ACAERN Cc1n[nH]cc1C1(O)CC1 70706162 343526266 /nfs/dbraw/zinc/52/62/66/343526266.db2.gz FPPPCJNVFXTYPL-UHFFFAOYSA-N 0 0 138.170 0.700 10 0 ACAERN CCC(CC)N1CCNCC1=O 70918442 343541906 /nfs/dbraw/zinc/54/19/06/343541906.db2.gz OFGWZQJHZXLHRD-UHFFFAOYSA-N 0 0 170.256 0.607 10 0 ACAERN CC(=O)CCc1cnccn1 70738790 343527735 /nfs/dbraw/zinc/52/77/35/343527735.db2.gz BJVZDHWYYIVHIY-UHFFFAOYSA-N 0 0 150.181 0.998 10 0 ACAERN CC(=O)CCc1nccn1C 70738820 343527750 /nfs/dbraw/zinc/52/77/50/343527750.db2.gz ISCZJKNUGPEMJL-UHFFFAOYSA-N 0 0 152.197 0.942 10 0 ACAERN CN[C@]1(C(=O)OC)CC[C@H](C)C1 70763887 343529062 /nfs/dbraw/zinc/52/90/62/343529062.db2.gz GGJWMLBVISRHER-IONNQARKSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@@H]1CC[C@@]2(C1)NC(=O)NC2=O 70763230 343529069 /nfs/dbraw/zinc/52/90/69/343529069.db2.gz SYPXUULKEFNHPI-MUWHJKNJSA-N 0 0 182.223 0.775 10 0 ACAERN CC[C@@H]1CC[C@]2(C1)NC(=O)NC2=O 70763226 343529092 /nfs/dbraw/zinc/52/90/92/343529092.db2.gz SYPXUULKEFNHPI-HZGVNTEJSA-N 0 0 182.223 0.775 10 0 ACAERN C[C@H]1CC[C@@]2(C1)NC(=O)NC2=O 70763238 343529110 /nfs/dbraw/zinc/52/91/10/343529110.db2.gz WFASOLUOTIWBLX-XNCJUZBTSA-N 0 0 168.196 0.385 10 0 ACAERN CN[C@@]1(C(=O)OC)CC[C@H](C)C1 70763889 343529156 /nfs/dbraw/zinc/52/91/56/343529156.db2.gz GGJWMLBVISRHER-CBAPKCEASA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@H]1CC[C@@]2(C1)NC(=O)NC2=O 70763232 343529160 /nfs/dbraw/zinc/52/91/60/343529160.db2.gz SYPXUULKEFNHPI-RCOVLWMOSA-N 0 0 182.223 0.775 10 0 ACAERN CN[C@]1(C(=O)OC)CC[C@@H](C)C1 70763886 343529171 /nfs/dbraw/zinc/52/91/71/343529171.db2.gz GGJWMLBVISRHER-VXNVDRBHSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 70763812 343529176 /nfs/dbraw/zinc/52/91/76/343529176.db2.gz WCZZSXKLWINDHV-SVRRBLITSA-N 0 0 157.213 0.979 10 0 ACAERN CC[C@@H]1CC[C@]([NH3+])(C(=O)[O-])C1 70763810 343529202 /nfs/dbraw/zinc/52/92/02/343529202.db2.gz WCZZSXKLWINDHV-HTRCEHHLSA-N 0 0 157.213 0.979 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](C)C1 70763814 343529225 /nfs/dbraw/zinc/52/92/25/343529225.db2.gz UNWXFHQWTYBLDM-HTRCEHHLSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1CC[C@]2(C1)NC(=O)NC2=O 70763234 343529227 /nfs/dbraw/zinc/52/92/27/343529227.db2.gz WFASOLUOTIWBLX-SVGQVSJJSA-N 0 0 168.196 0.385 10 0 ACAERN CC[C@H]1CC[C@]([NH3+])(C(=O)[O-])C1 70763811 343529229 /nfs/dbraw/zinc/52/92/29/343529229.db2.gz WCZZSXKLWINDHV-POYBYMJQSA-N 0 0 157.213 0.979 10 0 ACAERN C[C@@H]1CC[C@@]2(C1)NC(=O)NC2=O 70763236 343529237 /nfs/dbraw/zinc/52/92/37/343529237.db2.gz WFASOLUOTIWBLX-XRGYYRRGSA-N 0 0 168.196 0.385 10 0 ACAERN CN[C@@]1(C(=O)OC)CC[C@@H](C)C1 70763888 343529240 /nfs/dbraw/zinc/52/92/40/343529240.db2.gz GGJWMLBVISRHER-APPZFPTMSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@H]1CC[C@]2(C1)NC(=O)NC2=O 70763228 343529268 /nfs/dbraw/zinc/52/92/68/343529268.db2.gz SYPXUULKEFNHPI-IMTBSYHQSA-N 0 0 182.223 0.775 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](C)C1 70763816 343529270 /nfs/dbraw/zinc/52/92/70/343529270.db2.gz UNWXFHQWTYBLDM-SVRRBLITSA-N 0 0 157.213 0.849 10 0 ACAERN CC[C@H]1CC[C@@](O)(C(N)=O)C1 70766575 343529873 /nfs/dbraw/zinc/52/98/73/343529873.db2.gz FPQSJNJQPOGLQQ-XPUUQOCRSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@@H]1CC[C@H](S(N)(=O)=O)C1 70766725 343529870 /nfs/dbraw/zinc/52/98/70/343529870.db2.gz KQZZSCBKUQZZPC-RITPCOANSA-N 0 0 163.242 0.464 10 0 ACAERN C[C@H]1CC[C@H](S(N)(=O)=O)C1 70766728 343529877 /nfs/dbraw/zinc/52/98/77/343529877.db2.gz KQZZSCBKUQZZPC-WDSKDSINSA-N 0 0 163.242 0.464 10 0 ACAERN CC[C@H]1CC[C@](O)(C(N)=O)C1 70766566 343529879 /nfs/dbraw/zinc/52/98/79/343529879.db2.gz FPQSJNJQPOGLQQ-POYBYMJQSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@@H]1CC[C@@H](S(N)(=O)=O)C1 70766732 343529882 /nfs/dbraw/zinc/52/98/82/343529882.db2.gz KQZZSCBKUQZZPC-PHDIDXHHSA-N 0 0 163.242 0.464 10 0 ACAERN C[C@H]1CC[C@@H](S(N)(=O)=O)C1 70766736 343529916 /nfs/dbraw/zinc/52/99/16/343529916.db2.gz KQZZSCBKUQZZPC-NTSWFWBYSA-N 0 0 163.242 0.464 10 0 ACAERN C[C@H]1CC[C@]2(CC(=O)NC2=O)C1 70767475 343529937 /nfs/dbraw/zinc/52/99/37/343529937.db2.gz YAELFPQGXNWYIR-IMTBSYHQSA-N 0 0 167.208 0.839 10 0 ACAERN CC[C@@H]1CC[C@](O)(C(N)=O)C1 70766563 343529958 /nfs/dbraw/zinc/52/99/58/343529958.db2.gz FPQSJNJQPOGLQQ-HTRCEHHLSA-N 0 0 157.213 0.413 10 0 ACAERN CC[C@@H]1CC[C@@](O)(C(N)=O)C1 70766572 343530022 /nfs/dbraw/zinc/53/00/22/343530022.db2.gz FPQSJNJQPOGLQQ-SVRRBLITSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@@H]1CC[C@@]2(CC(=O)NC2=O)C1 70767478 343530038 /nfs/dbraw/zinc/53/00/38/343530038.db2.gz YAELFPQGXNWYIR-MUWHJKNJSA-N 0 0 167.208 0.839 10 0 ACAERN C[C@H]1CC[C@@]2(CC(=O)NC2=O)C1 70767481 343530073 /nfs/dbraw/zinc/53/00/73/343530073.db2.gz YAELFPQGXNWYIR-RCOVLWMOSA-N 0 0 167.208 0.839 10 0 ACAERN C[C@@H](O)CCc1cccnc1N 70770628 343530359 /nfs/dbraw/zinc/53/03/59/343530359.db2.gz GHVXPSPWLJLVOF-SSDOTTSWSA-N 0 0 166.224 0.977 10 0 ACAERN C[C@@H](O)CCc1cncnc1 70770853 343530777 /nfs/dbraw/zinc/53/07/77/343530777.db2.gz QXBTVKCJGWQVHL-SSDOTTSWSA-N 0 0 152.197 0.790 10 0 ACAERN C[C@H](O)CCc1cncnc1 70770850 343530800 /nfs/dbraw/zinc/53/08/00/343530800.db2.gz QXBTVKCJGWQVHL-ZETCQYMHSA-N 0 0 152.197 0.790 10 0 ACAERN OC1CN(Cc2nc(C3CC3)no2)C1 70797909 343532349 /nfs/dbraw/zinc/53/23/49/343532349.db2.gz GGKUFQKMKDJGNE-UHFFFAOYSA-N 0 0 195.222 0.124 10 0 ACAERN CC1=C(C)C(=O)N([C@H](C)CO)C1=O 70800794 343532617 /nfs/dbraw/zinc/53/26/17/343532617.db2.gz UWWGTBUGUJCHEJ-RXMQYKEDSA-N 0 0 183.207 0.072 10 0 ACAERN CC1=C(C)C(=O)N(c2cn[nH]c2)C1=O 70800759 343532698 /nfs/dbraw/zinc/53/26/98/343532698.db2.gz OSVJYEGITCYENJ-UHFFFAOYSA-N 0 0 191.190 0.619 10 0 ACAERN CC1=C(C)C(=O)N([C@@H](C)CO)C1=O 70800792 343532701 /nfs/dbraw/zinc/53/27/01/343532701.db2.gz UWWGTBUGUJCHEJ-YFKPBYRVSA-N 0 0 183.207 0.072 10 0 ACAERN CN(Cc1ncc[nH]1)C(N)=S 70819010 343532755 /nfs/dbraw/zinc/53/27/55/343532755.db2.gz JTIMRDBALHPZBP-UHFFFAOYSA-N 0 0 170.241 0.085 10 0 ACAERN CCCCC(=O)NCCc1nnc[nH]1 70819523 343532859 /nfs/dbraw/zinc/53/28/59/343532859.db2.gz ASNNTENNERYLAO-UHFFFAOYSA-N 0 0 196.254 0.654 10 0 ACAERN CC1=C(C)C(=O)N(C(C)(C)CO)C1=O 70800788 343532906 /nfs/dbraw/zinc/53/29/06/343532906.db2.gz JPYRPQAIAPTTOW-UHFFFAOYSA-N 0 0 197.234 0.463 10 0 ACAERN O=C1CCC(=O)N1Cc1ncc[nH]1 70820120 343533198 /nfs/dbraw/zinc/53/31/98/343533198.db2.gz ZRZDZJIKMAKOQS-UHFFFAOYSA-N 0 0 179.179 0.059 10 0 ACAERN c1ccn(CCc2nnc[nH]2)c1 70820243 343533264 /nfs/dbraw/zinc/53/32/64/343533264.db2.gz MCZLWSJHRHRBRG-UHFFFAOYSA-N 0 0 162.196 0.849 10 0 ACAERN c1ccn(Cc2nc[nH]n2)c1 70820246 343533374 /nfs/dbraw/zinc/53/33/74/343533374.db2.gz XDKGDIWDQYUSLT-UHFFFAOYSA-N 0 0 148.169 0.655 10 0 ACAERN O=C1CCCC(=O)N1Cc1ncc[nH]1 70820122 343533414 /nfs/dbraw/zinc/53/34/14/343533414.db2.gz LGONLTWWUXKYPN-UHFFFAOYSA-N 0 0 193.206 0.449 10 0 ACAERN CN1CC[C@](CC(=O)[O-])([NH+](C)C)C1 70822364 343533608 /nfs/dbraw/zinc/53/36/08/343533608.db2.gz PZGMFJOOFKHOME-SECBINFHSA-N 0 0 186.255 0.097 10 0 ACAERN C[NH+](C)[C@@]1(CC(=O)[O-])CCSC1 70821779 343533631 /nfs/dbraw/zinc/53/36/31/343533631.db2.gz ZMKJYJCLWPRKDX-MRVPVSSYSA-N 0 0 189.280 0.898 10 0 ACAERN CN1CC[C@@](CC(=O)[O-])([NH+](C)C)C1 70822361 343533753 /nfs/dbraw/zinc/53/37/53/343533753.db2.gz PZGMFJOOFKHOME-VIFPVBQESA-N 0 0 186.255 0.097 10 0 ACAERN Cc1c([C@@H](C)[NH3+])cnn1CC(=O)[O-] 70824764 343533792 /nfs/dbraw/zinc/53/37/92/343533792.db2.gz SBIFBJKUYBVDJB-RXMQYKEDSA-N 0 0 183.211 0.296 10 0 ACAERN O=C([O-])CC1([NH+]2CCOCC2)CCC1 70821491 343533816 /nfs/dbraw/zinc/53/38/16/343533816.db2.gz VFDLLSFRALXYLC-UHFFFAOYSA-N 0 0 199.250 0.716 10 0 ACAERN C[NH+](C)[C@]1(CC(=O)[O-])CCSC1 70821776 343533955 /nfs/dbraw/zinc/53/39/55/343533955.db2.gz ZMKJYJCLWPRKDX-QMMMGPOBSA-N 0 0 189.280 0.898 10 0 ACAERN Cc1c([C@H](C)[NH3+])cnn1CC(=O)[O-] 70824768 343534001 /nfs/dbraw/zinc/53/40/01/343534001.db2.gz SBIFBJKUYBVDJB-YFKPBYRVSA-N 0 0 183.211 0.296 10 0 ACAERN C[NH+](C)C(C)(C)CC(=O)[O-] 70822582 343534061 /nfs/dbraw/zinc/53/40/61/343534061.db2.gz PXLOIBADMRTCHS-UHFFFAOYSA-N 0 0 145.202 0.801 10 0 ACAERN CCO[C@@H](C)c1nc(O)cc(=O)[nH]1 70827215 343534297 /nfs/dbraw/zinc/53/42/97/343534297.db2.gz ANMLKPSGCFEOOB-YFKPBYRVSA-N 0 0 184.195 0.573 10 0 ACAERN CCO[C@H](C)c1nccc(=O)[nH]1 70827158 343534317 /nfs/dbraw/zinc/53/43/17/343534317.db2.gz RQKFLTMJCOBDDK-ZCFIWIBFSA-N 0 0 168.196 0.867 10 0 ACAERN CCO[C@H](C)c1nc(O)cc(=O)[nH]1 70827217 343534320 /nfs/dbraw/zinc/53/43/20/343534320.db2.gz ANMLKPSGCFEOOB-RXMQYKEDSA-N 0 0 184.195 0.573 10 0 ACAERN CCO[C@@H](C)c1nc(O)c(C)c(=O)[nH]1 70827223 343534376 /nfs/dbraw/zinc/53/43/76/343534376.db2.gz IGQDLDFHQOOIFK-LURJTMIESA-N 0 0 198.222 0.881 10 0 ACAERN CCO[C@@H](C)c1nccc(=O)[nH]1 70827155 343534405 /nfs/dbraw/zinc/53/44/05/343534405.db2.gz RQKFLTMJCOBDDK-LURJTMIESA-N 0 0 168.196 0.867 10 0 ACAERN CCO[C@H](C)c1nc(O)c(C)c(=O)[nH]1 70827227 343534472 /nfs/dbraw/zinc/53/44/72/343534472.db2.gz IGQDLDFHQOOIFK-ZCFIWIBFSA-N 0 0 198.222 0.881 10 0 ACAERN C[C@@H]1CCC[C@H]1N1CCC(=O)C1=O 70831918 343534739 /nfs/dbraw/zinc/53/47/39/343534739.db2.gz ZXBUYQIGEJCTLG-HTQZYQBOSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H]1CCC[C@H]1N1CCC(=O)C1=O 70831921 343534746 /nfs/dbraw/zinc/53/47/46/343534746.db2.gz ZXBUYQIGEJCTLG-JGVFFNPUSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H]1CCC[C@@H]1N1CCC(=O)C1=O 70831915 343534773 /nfs/dbraw/zinc/53/47/73/343534773.db2.gz ZXBUYQIGEJCTLG-YUMQZZPRSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@@H]1CCC[C@@H]1N1CCC(=O)C1=O 70831911 343534848 /nfs/dbraw/zinc/53/48/48/343534848.db2.gz ZXBUYQIGEJCTLG-SFYZADRCSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@@H]1CCC[C@H]1NC(=S)NN 70833310 343535152 /nfs/dbraw/zinc/53/51/52/343535152.db2.gz GFKDMMXEQFJFBU-PHDIDXHHSA-N 0 0 173.285 0.513 10 0 ACAERN C[C@H]1CCC[C@@H]1NC(=S)NN 70833308 343535291 /nfs/dbraw/zinc/53/52/91/343535291.db2.gz GFKDMMXEQFJFBU-WDSKDSINSA-N 0 0 173.285 0.513 10 0 ACAERN C[C@@H]1CCC[C@@H]1NC(=S)NN 70833305 343535295 /nfs/dbraw/zinc/53/52/95/343535295.db2.gz GFKDMMXEQFJFBU-RITPCOANSA-N 0 0 173.285 0.513 10 0 ACAERN CCn1ccnc1N1CC(O)C1 70838920 343536344 /nfs/dbraw/zinc/53/63/44/343536344.db2.gz CTRPTMXQQZGGIZ-UHFFFAOYSA-N 0 0 167.212 0.084 10 0 ACAERN Cc1ncsc1CNC(N)=S 70837322 343536385 /nfs/dbraw/zinc/53/63/85/343536385.db2.gz CAVGJOHPDXTCGG-UHFFFAOYSA-N 0 0 187.293 0.785 10 0 ACAERN Cn1cc(-c2nc(N)ns2)cn1 70838775 343536502 /nfs/dbraw/zinc/53/65/02/343536502.db2.gz VADYGIQPPVCOCW-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN COCCc1nc(N)ns1 70839904 343536694 /nfs/dbraw/zinc/53/66/94/343536694.db2.gz JFPFKNMWRHPQQS-UHFFFAOYSA-N 0 0 159.214 0.309 10 0 ACAERN Nc1nsc([C@H]2CCCO2)n1 70839491 343536757 /nfs/dbraw/zinc/53/67/57/343536757.db2.gz XIQMQWOZUVGMJB-SCSAIBSYSA-N 0 0 171.225 0.972 10 0 ACAERN Nc1nsc([C@@H]2CCOC2)n1 70839259 343536773 /nfs/dbraw/zinc/53/67/73/343536773.db2.gz HWPSPEHMFOSWDJ-SCSAIBSYSA-N 0 0 171.225 0.624 10 0 ACAERN Nc1nsc(-c2cnccn2)n1 70839867 343536775 /nfs/dbraw/zinc/53/67/75/343536775.db2.gz GBFNXCCDGIBITD-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN Cn1nccc1-c1nc(N)ns1 70839257 343536783 /nfs/dbraw/zinc/53/67/83/343536783.db2.gz WRQOHPIXLPHSLD-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CCOCc1nc(N)ns1 70839533 343536790 /nfs/dbraw/zinc/53/67/90/343536790.db2.gz UKHDILBVFNDMEN-UHFFFAOYSA-N 0 0 159.214 0.657 10 0 ACAERN Cc1cnc(-c2nc(N)ns2)cn1 70839207 343536792 /nfs/dbraw/zinc/53/67/92/343536792.db2.gz IOOITKDBTYLQJC-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Nc1nsc([C@H]2COCCO2)n1 70839066 343536798 /nfs/dbraw/zinc/53/67/98/343536798.db2.gz RGUVDZBNEOMXEP-SCSAIBSYSA-N 0 0 187.224 0.208 10 0 ACAERN Nc1nsc([C@@H]2CCCO2)n1 70839495 343536819 /nfs/dbraw/zinc/53/68/19/343536819.db2.gz XIQMQWOZUVGMJB-BYPYZUCNSA-N 0 0 171.225 0.972 10 0 ACAERN Cc1cc(CN2CC(O)C2)on1 70839166 343536884 /nfs/dbraw/zinc/53/68/84/343536884.db2.gz QDADKGNYHSWFOI-UHFFFAOYSA-N 0 0 168.196 0.160 10 0 ACAERN Nc1nsc([C@H]2CCOC2)n1 70839262 343536910 /nfs/dbraw/zinc/53/69/10/343536910.db2.gz HWPSPEHMFOSWDJ-BYPYZUCNSA-N 0 0 171.225 0.624 10 0 ACAERN Cc1c(-c2nc(N)ns2)cnn1C 70839144 343536934 /nfs/dbraw/zinc/53/69/34/343536934.db2.gz ZKZMELKDQOTWDE-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Nc1nsc([C@@H]2COCCO2)n1 70839060 343536937 /nfs/dbraw/zinc/53/69/37/343536937.db2.gz RGUVDZBNEOMXEP-BYPYZUCNSA-N 0 0 187.224 0.208 10 0 ACAERN CCn1ccnc1CN1CC(O)C1 70840644 343537091 /nfs/dbraw/zinc/53/70/91/343537091.db2.gz CWASUBVRYSPBRO-UHFFFAOYSA-N 0 0 181.239 0.080 10 0 ACAERN OC1CN(C[C@H](O)c2ccccc2)C1 70841090 343537197 /nfs/dbraw/zinc/53/71/97/343537197.db2.gz YHGFSCOCJMLUQH-NSHDSACASA-N 0 0 193.246 0.397 10 0 ACAERN OC1CN(C[C@@H](O)c2ccccc2)C1 70841087 343537291 /nfs/dbraw/zinc/53/72/91/343537291.db2.gz YHGFSCOCJMLUQH-LLVKDONJSA-N 0 0 193.246 0.397 10 0 ACAERN OC1CN(CCc2cccnc2)C1 70840690 343537385 /nfs/dbraw/zinc/53/73/85/343537385.db2.gz PFBVBDPITLVGAH-UHFFFAOYSA-N 0 0 178.235 0.301 10 0 ACAERN CC(C)c1nc(CN2CC(O)C2)no1 70840886 343537396 /nfs/dbraw/zinc/53/73/96/343537396.db2.gz GFBGJXSAHNOXFR-UHFFFAOYSA-N 0 0 197.238 0.370 10 0 ACAERN OC1CN(CCc2ccccn2)C1 70841082 343537430 /nfs/dbraw/zinc/53/74/30/343537430.db2.gz QEBIRZMFJNTLQU-UHFFFAOYSA-N 0 0 178.235 0.301 10 0 ACAERN OC1CN(Cc2ccnc(Cl)c2)C1 70840680 343537443 /nfs/dbraw/zinc/53/74/43/343537443.db2.gz OKFCHABIFZWOHU-UHFFFAOYSA-N 0 0 198.653 0.912 10 0 ACAERN Cc1ncsc1CCN1CC(O)C1 70840919 343537451 /nfs/dbraw/zinc/53/74/51/343537451.db2.gz DJTDOYUEWMDLDP-UHFFFAOYSA-N 0 0 198.291 0.671 10 0 ACAERN OC1CN(Cc2ccc(Cl)nc2)C1 70841545 343537456 /nfs/dbraw/zinc/53/74/56/343537456.db2.gz KTEOEBUMIAUIDN-UHFFFAOYSA-N 0 0 198.653 0.912 10 0 ACAERN C[C@@H](O)c1csc(-c2nc[nH]n2)n1 70843835 343537713 /nfs/dbraw/zinc/53/77/13/343537713.db2.gz WFWQOOGACAJBEY-SCSAIBSYSA-N 0 0 196.235 0.982 10 0 ACAERN C[C@H](O)c1csc(-c2nc[nH]n2)n1 70843828 343537734 /nfs/dbraw/zinc/53/77/34/343537734.db2.gz WFWQOOGACAJBEY-BYPYZUCNSA-N 0 0 196.235 0.982 10 0 ACAERN CSCCn1c(N)n[nH]c1=S 70882170 343537964 /nfs/dbraw/zinc/53/79/64/343537964.db2.gz APHCMTXWLUAMRS-UHFFFAOYSA-N 0 0 190.297 0.886 10 0 ACAERN Nc1ccc(NC[C@@H](O)C2CC2)nc1 70881971 343538129 /nfs/dbraw/zinc/53/81/29/343538129.db2.gz JABFVWYTNZLKPZ-SECBINFHSA-N 0 0 193.250 0.847 10 0 ACAERN Nc1ccc(NC[C@H](O)C2CC2)nc1 70881968 343538202 /nfs/dbraw/zinc/53/82/02/343538202.db2.gz JABFVWYTNZLKPZ-VIFPVBQESA-N 0 0 193.250 0.847 10 0 ACAERN CSCC(=O)NC[C@H](O)C1CC1 70855495 343538306 /nfs/dbraw/zinc/53/83/06/343538306.db2.gz YBUUUMGHRCQJOM-ZETCQYMHSA-N 0 0 189.280 0.237 10 0 ACAERN Nc1n[nH]c(=S)n1CC1CC1 70880985 343538353 /nfs/dbraw/zinc/53/83/53/343538353.db2.gz PKFXSHCZUGZUHJ-UHFFFAOYSA-N 0 0 170.241 0.933 10 0 ACAERN NC1N=NC(=S)N1c1cccnc1 70880998 343538362 /nfs/dbraw/zinc/53/83/62/343538362.db2.gz KSYXIWICJAHYTD-UHFFFAOYSA-N 0 0 193.235 0.533 10 0 ACAERN COCCn1c(N)n[nH]c1=S 70880761 343538375 /nfs/dbraw/zinc/53/83/75/343538375.db2.gz DJLLZPBKXPKNNO-UHFFFAOYSA-N 0 0 174.229 0.169 10 0 ACAERN CSCC(=O)NC[C@@H](O)C1CC1 70855497 343538397 /nfs/dbraw/zinc/53/83/97/343538397.db2.gz YBUUUMGHRCQJOM-SSDOTTSWSA-N 0 0 189.280 0.237 10 0 ACAERN C=CC(=O)NC[C@@H](O)C1CC1 70883406 343538574 /nfs/dbraw/zinc/53/85/74/343538574.db2.gz AHOSOMJRPJMHHW-SSDOTTSWSA-N 0 0 155.197 0.060 10 0 ACAERN CSCCCC(=O)NCCO 71541543 343556582 /nfs/dbraw/zinc/55/65/82/343556582.db2.gz DHEXRYBVDVLOTP-UHFFFAOYSA-N 0 0 177.269 0.238 10 0 ACAERN C[C@H]1CC(=O)N(C[C@H](O)C2CC2)C1=O 70886744 343538615 /nfs/dbraw/zinc/53/86/15/343538615.db2.gz WBWMAIQQDYGFON-XPUUQOCRSA-N 0 0 197.234 0.152 10 0 ACAERN CC1=CC(=O)N(C[C@@H](O)C2CC2)C1=O 70886718 343538702 /nfs/dbraw/zinc/53/87/02/343538702.db2.gz OWOBYOZWACVALK-MRVPVSSYSA-N 0 0 195.218 0.072 10 0 ACAERN O=C1CCCC(=O)N1C[C@H](O)C1CC1 70886724 343538721 /nfs/dbraw/zinc/53/87/21/343538721.db2.gz QWMVCJBKLMHALA-QMMMGPOBSA-N 0 0 197.234 0.296 10 0 ACAERN C[C@H]1CC(=O)N(C[C@@H](O)C2CC2)C1=O 70886758 343538810 /nfs/dbraw/zinc/53/88/10/343538810.db2.gz WBWMAIQQDYGFON-POYBYMJQSA-N 0 0 197.234 0.152 10 0 ACAERN Nc1ccc(NC[C@H](O)C2CC2)cn1 70882179 343538815 /nfs/dbraw/zinc/53/88/15/343538815.db2.gz XEHHTJWIVZTPEG-VIFPVBQESA-N 0 0 193.250 0.847 10 0 ACAERN O=C1CCCC(=O)N1C[C@@H](O)C1CC1 70886729 343538834 /nfs/dbraw/zinc/53/88/34/343538834.db2.gz QWMVCJBKLMHALA-MRVPVSSYSA-N 0 0 197.234 0.296 10 0 ACAERN Nc1ccc(NC[C@@H](O)C2CC2)cn1 70882184 343538895 /nfs/dbraw/zinc/53/88/95/343538895.db2.gz XEHHTJWIVZTPEG-SECBINFHSA-N 0 0 193.250 0.847 10 0 ACAERN CC1=CC(=O)N(C[C@H](O)C2CC2)C1=O 70886713 343538928 /nfs/dbraw/zinc/53/89/28/343538928.db2.gz OWOBYOZWACVALK-QMMMGPOBSA-N 0 0 195.218 0.072 10 0 ACAERN C=CC(=O)NC[C@H](O)C1CC1 70883402 343538979 /nfs/dbraw/zinc/53/89/79/343538979.db2.gz AHOSOMJRPJMHHW-ZETCQYMHSA-N 0 0 155.197 0.060 10 0 ACAERN CC[C@@](C)(CO)N1C(=O)C=C(C)C1=O 70889686 343539253 /nfs/dbraw/zinc/53/92/53/343539253.db2.gz NCCXTJFAMYUMJF-JTQLQIEISA-N 0 0 197.234 0.463 10 0 ACAERN CC[C@](C)(CO)N1C(=O)C=C(C)C1=O 70889689 343539296 /nfs/dbraw/zinc/53/92/96/343539296.db2.gz NCCXTJFAMYUMJF-SNVBAGLBSA-N 0 0 197.234 0.463 10 0 ACAERN CC[C@](C)(CO)NC(=O)CSC 70888300 343539300 /nfs/dbraw/zinc/53/93/00/343539300.db2.gz KQNXVCXITLZCKG-MRVPVSSYSA-N 0 0 191.296 0.627 10 0 ACAERN CC[C@@](C)(CO)n1cnnc1 70889720 343539385 /nfs/dbraw/zinc/53/93/85/343539385.db2.gz JAZSICJYLHYIPC-ZETCQYMHSA-N 0 0 155.201 0.396 10 0 ACAERN CC[C@@](C)(CO)NC(=O)CSC 70888294 343539433 /nfs/dbraw/zinc/53/94/33/343539433.db2.gz KQNXVCXITLZCKG-QMMMGPOBSA-N 0 0 191.296 0.627 10 0 ACAERN CC[C@@](C)(CO)N1C(=O)[C@H]2C[C@H]2C1=O 70889694 343539489 /nfs/dbraw/zinc/53/94/89/343539489.db2.gz ICIBVZVQHGAQBB-PJKMHFRUSA-N 0 0 197.234 0.152 10 0 ACAERN CC[C@](C)(CO)N1C(=O)[C@H]2C[C@H]2C1=O 70889700 343539536 /nfs/dbraw/zinc/53/95/36/343539536.db2.gz ICIBVZVQHGAQBB-MATHAZKKSA-N 0 0 197.234 0.152 10 0 ACAERN CC[C@](C)(CO)n1cnnc1 70889729 343539538 /nfs/dbraw/zinc/53/95/38/343539538.db2.gz JAZSICJYLHYIPC-SSDOTTSWSA-N 0 0 155.201 0.396 10 0 ACAERN CC[C@](C)(CO)Nc1ncc(N)cn1 70895489 343539920 /nfs/dbraw/zinc/53/99/20/343539920.db2.gz BDSHGGPNEXMTII-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN CC[C@@](C)(CO)Nc1ncc(N)cn1 70895483 343540002 /nfs/dbraw/zinc/54/00/02/343540002.db2.gz BDSHGGPNEXMTII-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN CC[C@@](C)(CO)NC#N 70901976 343540743 /nfs/dbraw/zinc/54/07/43/343540743.db2.gz HESRUUIPXFJZBQ-LURJTMIESA-N 0 0 128.175 0.218 10 0 ACAERN CC[C@](C)(CO)NC#N 70901978 343540997 /nfs/dbraw/zinc/54/09/97/343540997.db2.gz HESRUUIPXFJZBQ-ZCFIWIBFSA-N 0 0 128.175 0.218 10 0 ACAERN Cn1nccc1CN1CN=NC1=S 70905520 343541086 /nfs/dbraw/zinc/54/10/86/343541086.db2.gz GDPBULSOOJBCGU-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN Cn1nccc1CNc1ccncn1 70905403 343541126 /nfs/dbraw/zinc/54/11/26/343541126.db2.gz FFTQVKPVQBKHKT-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN O=S(=O)(Nc1cn[nH]c1)C1CC1 70909764 343541377 /nfs/dbraw/zinc/54/13/77/343541377.db2.gz MGFBBTNINDCWLJ-UHFFFAOYSA-N 0 0 187.224 0.314 10 0 ACAERN O=S(=O)(Nc1cc[nH]n1)C1CC1 70909791 343541493 /nfs/dbraw/zinc/54/14/93/343541493.db2.gz OHPCORUERIDCGZ-UHFFFAOYSA-N 0 0 187.224 0.314 10 0 ACAERN Cc1cccnc1CNC(=S)NN 70909307 343541525 /nfs/dbraw/zinc/54/15/25/343541525.db2.gz NPVAYPWNPMIFAH-UHFFFAOYSA-N 0 0 196.279 0.228 10 0 ACAERN Cc1cccnc1CNC(N)=S 70909170 343541635 /nfs/dbraw/zinc/54/16/35/343541635.db2.gz CEKGZBCHWXRDES-UHFFFAOYSA-N 0 0 181.264 0.723 10 0 ACAERN O=C1CNCCN1CC1CCC1 70936802 343541747 /nfs/dbraw/zinc/54/17/47/343541747.db2.gz PISVPUXXVLEMID-UHFFFAOYSA-N 0 0 168.240 0.218 10 0 ACAERN NC(=S)Cn1ccsc1=O 70914515 343541761 /nfs/dbraw/zinc/54/17/61/343541761.db2.gz OVFURUOKPMMJIT-UHFFFAOYSA-N 0 0 174.250 0.196 10 0 ACAERN CC(C)C[C@H](C)N1CCNCC1=O 70936815 343541773 /nfs/dbraw/zinc/54/17/73/343541773.db2.gz JJFGMWSVCVKUNN-VIFPVBQESA-N 0 0 184.283 0.853 10 0 ACAERN 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CCC(C)(C)N1CCNCC1=O 70918445 343542026 /nfs/dbraw/zinc/54/20/26/343542026.db2.gz ROWNBECEFKAPGT-UHFFFAOYSA-N 0 0 170.256 0.607 10 0 ACAERN OC1CN(C[C@@H]2CCCCO2)C1 70917035 343542059 /nfs/dbraw/zinc/54/20/59/343542059.db2.gz DJCGFTMGGMLNBM-VIFPVBQESA-N 0 0 171.240 0.232 10 0 ACAERN CC(C)[C@H](C)N1CCNCC1=O 70918399 343542077 /nfs/dbraw/zinc/54/20/77/343542077.db2.gz IUACWZSNKWGXRR-QMMMGPOBSA-N 0 0 170.256 0.463 10 0 ACAERN OC1CN(C[C@H]2CCCCO2)C1 70917037 343542101 /nfs/dbraw/zinc/54/21/01/343542101.db2.gz DJCGFTMGGMLNBM-SECBINFHSA-N 0 0 171.240 0.232 10 0 ACAERN CC[C@H](C)[C@H](C)N1CCNCC1=O 70937216 343542266 /nfs/dbraw/zinc/54/22/66/343542266.db2.gz ZUOZEZZTOWVMGZ-IUCAKERBSA-N 0 0 184.283 0.853 10 0 ACAERN C[C@H]1CCC[C@H]1N1CCNCC1=O 70937115 343542273 /nfs/dbraw/zinc/54/22/73/343542273.db2.gz HKNJUVQXCUWPBN-DTWKUNHWSA-N 0 0 182.267 0.607 10 0 ACAERN C[C@H](C1CCCC1)N1CCNCC1=O 70937143 343542357 /nfs/dbraw/zinc/54/23/57/343542357.db2.gz JTSVYBRFRLQSGQ-SECBINFHSA-N 0 0 196.294 0.997 10 0 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/nfs/dbraw/zinc/54/53/17/343545317.db2.gz XKAQTBHOMWFQBJ-JGVFFNPUSA-N 0 0 196.254 0.255 10 0 ACAERN C[C@@H](N[C@@H]1CCOC1)c1nncn1C 70966381 343545369 /nfs/dbraw/zinc/54/53/69/343545369.db2.gz XKAQTBHOMWFQBJ-HTQZYQBOSA-N 0 0 196.254 0.255 10 0 ACAERN CCC[C@@]1(O)CCOC1 70963205 343545375 /nfs/dbraw/zinc/54/53/75/343545375.db2.gz UFSURUUYUFABRB-SSDOTTSWSA-N 0 0 130.187 0.938 10 0 ACAERN Cn1cc(N[C@@H]2CCOC2)ccc1=O 70967845 343545556 /nfs/dbraw/zinc/54/55/56/343545556.db2.gz SYUBOKAZTHNLIH-SECBINFHSA-N 0 0 194.234 0.586 10 0 ACAERN C[C@@H](N[C@H]1CCOC1)c1nncn1C 70966389 343545594 /nfs/dbraw/zinc/54/55/94/343545594.db2.gz XKAQTBHOMWFQBJ-SFYZADRCSA-N 0 0 196.254 0.255 10 0 ACAERN Cn1ccc(N[C@@H]2CCOC2)n1 70967396 343545667 /nfs/dbraw/zinc/54/56/67/343545667.db2.gz FCGLVDDFSCWZMX-SSDOTTSWSA-N 0 0 167.212 0.621 10 0 ACAERN Cn1cc(N[C@H]2CCOC2)ccc1=O 70967849 343545702 /nfs/dbraw/zinc/54/57/02/343545702.db2.gz SYUBOKAZTHNLIH-VIFPVBQESA-N 0 0 194.234 0.586 10 0 ACAERN Cc1noc(CN[C@H]2CCOC2)n1 70968008 343545765 /nfs/dbraw/zinc/54/57/65/343545765.db2.gz CSSFYLAHJNSTIT-ZETCQYMHSA-N 0 0 183.211 0.257 10 0 ACAERN Cc1noc(CN[C@@H]2CCOC2)n1 70968005 343545936 /nfs/dbraw/zinc/54/59/36/343545936.db2.gz CSSFYLAHJNSTIT-SSDOTTSWSA-N 0 0 183.211 0.257 10 0 ACAERN Cc1cnn([C@@H]2CCOC2)c1N 70969759 343546372 /nfs/dbraw/zinc/54/63/72/343546372.db2.gz KHFWRHYDKHKMQZ-SSDOTTSWSA-N 0 0 167.212 0.735 10 0 ACAERN Cc1cnn([C@H]2CCOC2)c1N 70969763 343546408 /nfs/dbraw/zinc/54/64/08/343546408.db2.gz KHFWRHYDKHKMQZ-ZETCQYMHSA-N 0 0 167.212 0.735 10 0 ACAERN O=C([O-])[C@@]1([NH+]2CCCC2)CCOC1 70993245 343546629 /nfs/dbraw/zinc/54/66/29/343546629.db2.gz LMXMJWWJUNHUHD-SECBINFHSA-N 0 0 185.223 0.326 10 0 ACAERN O=C([O-])[C@]1([NH2+]C2CCCC2)CCOC1 70993002 343546649 /nfs/dbraw/zinc/54/66/49/343546649.db2.gz NEIHIIVMOVNQEF-JTQLQIEISA-N 0 0 199.250 0.762 10 0 ACAERN CC(C)c1nc([C@]2(N)CCOC2)no1 70993224 343546699 /nfs/dbraw/zinc/54/66/99/343546699.db2.gz HBFUPYZWRKCOFF-VIFPVBQESA-N 0 0 197.238 0.767 10 0 ACAERN CCc1nc([C@@]2(N)CCOC2)no1 70993218 343546725 /nfs/dbraw/zinc/54/67/25/343546725.db2.gz QNJRIHSRVWGPCH-MRVPVSSYSA-N 0 0 183.211 0.206 10 0 ACAERN CCCc1nc([C@]2(N)CCOC2)no1 70993220 343546755 /nfs/dbraw/zinc/54/67/55/343546755.db2.gz NSLPFMYGSUPKIE-VIFPVBQESA-N 0 0 197.238 0.596 10 0 ACAERN CC(C)c1nc([C@@]2(N)CCOC2)no1 70993225 343546780 /nfs/dbraw/zinc/54/67/80/343546780.db2.gz HBFUPYZWRKCOFF-SECBINFHSA-N 0 0 197.238 0.767 10 0 ACAERN CCc1nc([C@]2(N)CCOC2)no1 70993216 343546808 /nfs/dbraw/zinc/54/68/08/343546808.db2.gz QNJRIHSRVWGPCH-QMMMGPOBSA-N 0 0 183.211 0.206 10 0 ACAERN CN[C@@]1(c2nccs2)CCOC1 70993118 343546831 /nfs/dbraw/zinc/54/68/31/343546831.db2.gz LPCMVFRBNXJEBJ-QMMMGPOBSA-N 0 0 184.264 0.978 10 0 ACAERN O=C([O-])[C@@]1([NH2+]C2CCCC2)CCOC1 70993001 343546855 /nfs/dbraw/zinc/54/68/55/343546855.db2.gz NEIHIIVMOVNQEF-SNVBAGLBSA-N 0 0 199.250 0.762 10 0 ACAERN O=C([O-])[C@]1([NH+]2CCCC2)CCOC1 70993248 343546866 /nfs/dbraw/zinc/54/68/66/343546866.db2.gz LMXMJWWJUNHUHD-VIFPVBQESA-N 0 0 185.223 0.326 10 0 ACAERN CCCc1nc([C@@]2(N)CCOC2)no1 70993222 343546907 /nfs/dbraw/zinc/54/69/07/343546907.db2.gz NSLPFMYGSUPKIE-SECBINFHSA-N 0 0 197.238 0.596 10 0 ACAERN O=C([O-])[C@@]1([NH+]2CCCCC2)CCOC1 70993254 343546965 /nfs/dbraw/zinc/54/69/65/343546965.db2.gz XHMVHWGWHNAMAM-SNVBAGLBSA-N 0 0 199.250 0.716 10 0 ACAERN O=C([O-])[C@]1([NH+]2CCCCC2)CCOC1 70993257 343546970 /nfs/dbraw/zinc/54/69/70/343546970.db2.gz XHMVHWGWHNAMAM-JTQLQIEISA-N 0 0 199.250 0.716 10 0 ACAERN CN[C@]1(c2nccs2)CCOC1 70993116 343547001 /nfs/dbraw/zinc/54/70/01/343547001.db2.gz LPCMVFRBNXJEBJ-MRVPVSSYSA-N 0 0 184.264 0.978 10 0 ACAERN Cc1noc(C[C@@H](O)C2CC2)n1 70998100 343547231 /nfs/dbraw/zinc/54/72/31/343547231.db2.gz HQVZPRZRBZUYDK-SSDOTTSWSA-N 0 0 168.196 0.691 10 0 ACAERN COCc1noc([C@H]2CCC[C@H]2O)n1 70999389 343547253 /nfs/dbraw/zinc/54/72/53/343547253.db2.gz UZXJLDAASOEKOP-NKWVEPMBSA-N 0 0 198.222 0.844 10 0 ACAERN Cc1noc(C[C@H](O)C(F)F)n1 70998091 343547340 /nfs/dbraw/zinc/54/73/40/343547340.db2.gz ORPYBZMHXMETTQ-BYPYZUCNSA-N 0 0 178.138 0.547 10 0 ACAERN COCc1noc([C@H]2CCC[C@@H]2O)n1 70999384 343547357 /nfs/dbraw/zinc/54/73/57/343547357.db2.gz UZXJLDAASOEKOP-BQBZGAKWSA-N 0 0 198.222 0.844 10 0 ACAERN Cc1noc(C[C@@H](O)C(F)F)n1 70998095 343547371 /nfs/dbraw/zinc/54/73/71/343547371.db2.gz ORPYBZMHXMETTQ-SCSAIBSYSA-N 0 0 178.138 0.547 10 0 ACAERN COCc1noc([C@@H]2CCC[C@H]2O)n1 70999386 343547403 /nfs/dbraw/zinc/54/74/03/343547403.db2.gz UZXJLDAASOEKOP-RNFRBKRXSA-N 0 0 198.222 0.844 10 0 ACAERN COCc1noc([C@@H]2CCC[C@@H]2O)n1 70999380 343547406 /nfs/dbraw/zinc/54/74/06/343547406.db2.gz UZXJLDAASOEKOP-RQJHMYQMSA-N 0 0 198.222 0.844 10 0 ACAERN Cc1noc(C[C@H](O)C2CC2)n1 70998098 343547423 /nfs/dbraw/zinc/54/74/23/343547423.db2.gz HQVZPRZRBZUYDK-ZETCQYMHSA-N 0 0 168.196 0.691 10 0 ACAERN CN(C)c1nc(C2CC2)cc(=O)[nH]1 71003404 343547745 /nfs/dbraw/zinc/54/77/45/343547745.db2.gz JUPVKPCUNSNHHW-UHFFFAOYSA-N 0 0 179.223 0.713 10 0 ACAERN CN(C)c1cc(C(N)=O)ccc1N 71009582 343547783 /nfs/dbraw/zinc/54/77/83/343547783.db2.gz JWXOLKBIQYBFHC-UHFFFAOYSA-N 0 0 179.223 0.434 10 0 ACAERN CCNc1cc(C(N)=O)ccc1N 71009641 343547834 /nfs/dbraw/zinc/54/78/34/343547834.db2.gz ABTIHYPWCKBPTQ-UHFFFAOYSA-N 0 0 179.223 0.800 10 0 ACAERN Cn1c(C2CC2)c(N)c(=O)n1C 71006747 343547857 /nfs/dbraw/zinc/54/78/57/343547857.db2.gz PSTRICJQOOVARJ-UHFFFAOYSA-N 0 0 167.212 0.183 10 0 ACAERN CCn1c(C2CC2)c(N)c(=O)n1C 71006793 343547888 /nfs/dbraw/zinc/54/78/88/343547888.db2.gz KWQCTMDAFQXCDO-UHFFFAOYSA-N 0 0 181.239 0.666 10 0 ACAERN CCOC(=O)c1nnc2n1CCC2 71009469 343547935 /nfs/dbraw/zinc/54/79/35/343547935.db2.gz GDSFKIDCDKASSO-UHFFFAOYSA-N 0 0 181.195 0.401 10 0 ACAERN CNC(=O)c1ccc(N)c(N(C)C)c1 71010079 343547951 /nfs/dbraw/zinc/54/79/51/343547951.db2.gz CUUUYYYIROCROX-UHFFFAOYSA-N 0 0 193.250 0.694 10 0 ACAERN CCNC(=O)NCC[C@@H](C)O 78782391 343585729 /nfs/dbraw/zinc/58/57/29/343585729.db2.gz ACOLFMJLIYRESJ-ZCFIWIBFSA-N 0 0 160.217 0.076 10 0 ACAERN O=C1CCN([C@H]2CCCOC2)C1 71013988 343548261 /nfs/dbraw/zinc/54/82/61/343548261.db2.gz LKCGBARIXYDBCI-QMMMGPOBSA-N 0 0 169.224 0.440 10 0 ACAERN O=C1CCN([C@H]2CCCOC2)CC1 71013983 343548319 /nfs/dbraw/zinc/54/83/19/343548319.db2.gz UTAXWZPFPUSRCP-VIFPVBQESA-N 0 0 183.251 0.830 10 0 ACAERN O=C1CCN([C@@H]2CCCOC2)CC1 71013985 343548373 /nfs/dbraw/zinc/54/83/73/343548373.db2.gz UTAXWZPFPUSRCP-SECBINFHSA-N 0 0 183.251 0.830 10 0 ACAERN N#CN[C@H]1CCCOC1 71013226 343548433 /nfs/dbraw/zinc/54/84/33/343548433.db2.gz WEQBAIYTJQVJAS-LURJTMIESA-N 0 0 126.159 0.236 10 0 ACAERN O=C1CCN([C@@H]2CCCOC2)C1 71013990 343548448 /nfs/dbraw/zinc/54/84/48/343548448.db2.gz LKCGBARIXYDBCI-MRVPVSSYSA-N 0 0 169.224 0.440 10 0 ACAERN Nc1cnc(N[C@@H]2CCCOC2)nc1 71012068 343548468 /nfs/dbraw/zinc/54/84/68/343548468.db2.gz SEPGUJDGEDUOIS-MRVPVSSYSA-N 0 0 194.238 0.650 10 0 ACAERN Nc1cnc(N[C@H]2CCCOC2)nc1 71012071 343548508 /nfs/dbraw/zinc/54/85/08/343548508.db2.gz SEPGUJDGEDUOIS-QMMMGPOBSA-N 0 0 194.238 0.650 10 0 ACAERN N#CN[C@@H]1CCCOC1 71013229 343548510 /nfs/dbraw/zinc/54/85/10/343548510.db2.gz WEQBAIYTJQVJAS-ZCFIWIBFSA-N 0 0 126.159 0.236 10 0 ACAERN C=CC(=O)N[C@@H]1CCCOC1 71013886 343548533 /nfs/dbraw/zinc/54/85/33/343548533.db2.gz TUFRDESXTCEHSS-SSDOTTSWSA-N 0 0 155.197 0.468 10 0 ACAERN O=C(N[C@@H]1CCCOC1)n1ccnc1 71023844 343548694 /nfs/dbraw/zinc/54/86/94/343548694.db2.gz QRLGAXHNVLFHDU-MRVPVSSYSA-N 0 0 195.222 0.620 10 0 ACAERN CC1=CC(=O)N([C@H]2CCCOC2)C1=O 71014151 343548699 /nfs/dbraw/zinc/54/86/99/343548699.db2.gz RXHCORPZUGWNNT-QMMMGPOBSA-N 0 0 195.218 0.481 10 0 ACAERN CC1=CC(=O)N([C@@H]2CCCOC2)C1=O 71014149 343548774 /nfs/dbraw/zinc/54/87/74/343548774.db2.gz RXHCORPZUGWNNT-MRVPVSSYSA-N 0 0 195.218 0.481 10 0 ACAERN O=C(N[C@H]1CCCOC1)n1ccnc1 71023847 343548836 /nfs/dbraw/zinc/54/88/36/343548836.db2.gz QRLGAXHNVLFHDU-QMMMGPOBSA-N 0 0 195.222 0.620 10 0 ACAERN CC(=O)CC(=O)N[C@@H]1CCCOC1 71023839 343548899 /nfs/dbraw/zinc/54/88/99/343548899.db2.gz BNRAIAMPQNTWCT-MRVPVSSYSA-N 0 0 185.223 0.261 10 0 ACAERN CC(=O)CC(=O)N[C@H]1CCCOC1 71023841 343549046 /nfs/dbraw/zinc/54/90/46/343549046.db2.gz BNRAIAMPQNTWCT-QMMMGPOBSA-N 0 0 185.223 0.261 10 0 ACAERN N[C@@H]1C(=O)Nc2cc(O)ccc21 71025201 343549474 /nfs/dbraw/zinc/54/94/74/343549474.db2.gz AVXOKYSOVJCHJS-ZETCQYMHSA-N 0 0 164.164 0.344 10 0 ACAERN Nc1oncc1CCCO 71025793 343549515 /nfs/dbraw/zinc/54/95/15/343549515.db2.gz OQYINQMFRVILFX-UHFFFAOYSA-N 0 0 142.158 0.182 10 0 ACAERN COCCn1cnnc1Cl 71053387 343550188 /nfs/dbraw/zinc/55/01/88/343550188.db2.gz FWTAUOWKKGFTIO-UHFFFAOYSA-N 0 0 161.592 0.578 10 0 ACAERN Cc1nnc(Cl)n1-c1cnn(C)c1 71053754 343550267 /nfs/dbraw/zinc/55/02/67/343550267.db2.gz XGJLZKPWRVVPLS-UHFFFAOYSA-N 0 0 197.629 0.963 10 0 ACAERN COCCn1c(C)nnc1Cl 71053386 343550335 /nfs/dbraw/zinc/55/03/35/343550335.db2.gz MPNOKKHVTDLAID-UHFFFAOYSA-N 0 0 175.619 0.886 10 0 ACAERN Cn1cc(-n2cnnc2Cl)cn1 71053756 343550579 /nfs/dbraw/zinc/55/05/79/343550579.db2.gz PJTDDXSKMOSNAS-UHFFFAOYSA-N 0 0 183.602 0.654 10 0 ACAERN Clc1nncn1C[C@@H]1CCOC1 71055292 343550712 /nfs/dbraw/zinc/55/07/12/343550712.db2.gz OTJPEHJYJRXILG-LURJTMIESA-N 0 0 187.630 0.968 10 0 ACAERN Clc1nncn1C[C@H]1CCOC1 71055294 343550935 /nfs/dbraw/zinc/55/09/35/343550935.db2.gz OTJPEHJYJRXILG-ZCFIWIBFSA-N 0 0 187.630 0.968 10 0 ACAERN Cc1noc(Cn2cnnc2Cl)n1 71057108 343550985 /nfs/dbraw/zinc/55/09/85/343550985.db2.gz KLJHHJZNRHZZDT-UHFFFAOYSA-N 0 0 199.601 0.671 10 0 ACAERN CC1=C[C@H](N)N=C(Cl)N1 71260696 343551620 /nfs/dbraw/zinc/55/16/20/343551620.db2.gz CTLFMKQLADXDGX-SCSAIBSYSA-N 0 0 145.593 0.373 10 0 ACAERN O[C@H](CNc1cccnn1)C1CC1 71306259 343551845 /nfs/dbraw/zinc/55/18/45/343551845.db2.gz OCAGSKBLVCZTEZ-MRVPVSSYSA-N 0 0 179.223 0.659 10 0 ACAERN CCNc1nc(CC)cc(=O)[nH]1 71418585 343553035 /nfs/dbraw/zinc/55/30/35/343553035.db2.gz CHBRTCNYPJVXGU-UHFFFAOYSA-N 0 0 167.212 0.764 10 0 ACAERN C[C@H]1[NH2+][C@H](C(=O)[O-])Cc2nc[nH]c21 71478764 343553434 /nfs/dbraw/zinc/55/34/34/343553434.db2.gz XTSJJYNGLGHMEP-XINAWCOVSA-N 0 0 181.195 0.070 10 0 ACAERN CCCC(=O)N[C@H](CC)C(=O)OC 71497595 343554544 /nfs/dbraw/zinc/55/45/44/343554544.db2.gz UUVIFXIZVDQUGP-SSDOTTSWSA-N 0 0 187.239 0.854 10 0 ACAERN CCn1cccc(OC)c1=O 71502356 343555172 /nfs/dbraw/zinc/55/51/72/343555172.db2.gz ZFGHNKWUVBJKLS-UHFFFAOYSA-N 0 0 153.181 0.877 10 0 ACAERN CC[C@@H](NC(=O)C1CCC1)C(=O)OC 71498039 343555158 /nfs/dbraw/zinc/55/51/58/343555158.db2.gz MVYDQUWGXHVVAV-MRVPVSSYSA-N 0 0 199.250 0.854 10 0 ACAERN CSCCCC(=O)NC[C@@H](C)O 71541554 343556252 /nfs/dbraw/zinc/55/62/52/343556252.db2.gz WWUVTYKPHAOMEX-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CNC(=O)CCCSC 71541606 343556257 /nfs/dbraw/zinc/55/62/57/343556257.db2.gz KNCIOIAXASEEOF-UHFFFAOYSA-N 0 0 147.243 0.876 10 0 ACAERN CSCCCC(=O)N(C)CCO 71552676 343556278 /nfs/dbraw/zinc/55/62/78/343556278.db2.gz IDYJDFKGHRCTLL-UHFFFAOYSA-N 0 0 191.296 0.580 10 0 ACAERN CC(=O)Cn1cc(F)ccc1=O 71516346 343556472 /nfs/dbraw/zinc/55/64/72/343556472.db2.gz CJZDFSNMUCRWTH-UHFFFAOYSA-N 0 0 169.155 0.576 10 0 ACAERN CSCCCC(=O)NCCCO 71541544 343556486 /nfs/dbraw/zinc/55/64/86/343556486.db2.gz UJKHDZJQZGQSCU-UHFFFAOYSA-N 0 0 191.296 0.628 10 0 ACAERN C[C@H](O)n1ncc2nccnc21 71603070 343556515 /nfs/dbraw/zinc/55/65/15/343556515.db2.gz AEELJAMJXLGUTB-YFKPBYRVSA-N 0 0 164.168 0.337 10 0 ACAERN CSCCCC(=O)NC[C@H](C)O 71541553 343556533 /nfs/dbraw/zinc/55/65/33/343556533.db2.gz WWUVTYKPHAOMEX-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN COCCNC(=O)CCCSC 71541586 343556535 /nfs/dbraw/zinc/55/65/35/343556535.db2.gz ZFCXRPJVJZBCAH-UHFFFAOYSA-N 0 0 191.296 0.892 10 0 ACAERN CC(=O)Cn1c(=O)oc2cccnc21 71527361 343556579 /nfs/dbraw/zinc/55/65/79/343556579.db2.gz VCSNTINEBJIVBP-UHFFFAOYSA-N 0 0 192.174 0.579 10 0 ACAERN CS(=O)(=O)Nc1ccc(F)cn1 71675410 343556947 /nfs/dbraw/zinc/55/69/47/343556947.db2.gz HRRXTNXKWSITNP-UHFFFAOYSA-N 0 0 190.199 0.592 10 0 ACAERN C[C@@]1(NC(N)=S)CC=CO1 71618556 343556965 /nfs/dbraw/zinc/55/69/65/343556965.db2.gz FOHYGGOBOPLYNU-LURJTMIESA-N 0 0 158.226 0.470 10 0 ACAERN N[C@@H]1OC=CC=C1Cl 71618956 343556969 /nfs/dbraw/zinc/55/69/69/343556969.db2.gz LSYPVNHPFUQGON-RXMQYKEDSA-N 0 0 131.562 0.938 10 0 ACAERN Cc1c(N)ccc2c1C(=O)NC2=O 71610700 343557064 /nfs/dbraw/zinc/55/70/64/343557064.db2.gz PWIDSVRJMHQXEY-UHFFFAOYSA-N 0 0 176.175 0.461 10 0 ACAERN CCc1cc(C)nnc1N 71624576 343557128 /nfs/dbraw/zinc/55/71/28/343557128.db2.gz CNPKMURMCDJXQY-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN N[C@H]1OC=CC=C1Cl 71618955 343557176 /nfs/dbraw/zinc/55/71/76/343557176.db2.gz LSYPVNHPFUQGON-YFKPBYRVSA-N 0 0 131.562 0.938 10 0 ACAERN Cc1cc2n[nH]c(N)c2cn1 72111490 343559237 /nfs/dbraw/zinc/55/92/37/343559237.db2.gz BBOIPSCMUPVHDK-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN C[C@]1(NN)C=CC=CC1 71863592 343559412 /nfs/dbraw/zinc/55/94/12/343559412.db2.gz BNPLEQIGVYNEPI-ZETCQYMHSA-N 0 0 124.187 0.725 10 0 ACAERN Cc1cccc2nc(C(N)=O)c(N)n12 71974202 343559492 /nfs/dbraw/zinc/55/94/92/343559492.db2.gz KZFSGHWISWGQHI-UHFFFAOYSA-N 0 0 190.206 0.324 10 0 ACAERN C[C@@]1(NN)C=CC=CC1 71863590 343559512 /nfs/dbraw/zinc/55/95/12/343559512.db2.gz BNPLEQIGVYNEPI-SSDOTTSWSA-N 0 0 124.187 0.725 10 0 ACAERN Cc1cc2c(c(N)nn2C)c(=O)[nH]1 72106279 343559514 /nfs/dbraw/zinc/55/95/14/343559514.db2.gz DOQRNKSBGOERSZ-UHFFFAOYSA-N 0 0 178.195 0.152 10 0 ACAERN Cc1cnn(-c2cc(N)ncn2)c1 72192630 343559907 /nfs/dbraw/zinc/55/99/07/343559907.db2.gz BTKKLKBEFUKNNS-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cn(-c2cnc(N)cn2)cn1 72192484 343559911 /nfs/dbraw/zinc/55/99/11/343559911.db2.gz WCDPQAQGPJFXRL-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cn(-c2cncc(N)n2)cn1 72192533 343559957 /nfs/dbraw/zinc/55/99/57/343559957.db2.gz NWNOZLMNJYEALG-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nccn1-c1ccc(N)nn1 72192539 343559998 /nfs/dbraw/zinc/55/99/98/343559998.db2.gz VRXLJRCGQCOPFW-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CN1CCN(c2ncc(N)s2)CC1 72192569 343560004 /nfs/dbraw/zinc/56/00/04/343560004.db2.gz RHWUQMYTVPAHIN-UHFFFAOYSA-N 0 0 198.295 0.477 10 0 ACAERN OCCc1cnnn1-c1ccccc1 72186993 343560021 /nfs/dbraw/zinc/56/00/21/343560021.db2.gz UTCACNCWFRSGEJ-UHFFFAOYSA-N 0 0 189.218 0.802 10 0 ACAERN Cc1cnn(-c2nccc(N)n2)c1 72192610 343560033 /nfs/dbraw/zinc/56/00/33/343560033.db2.gz HHKLTUOMYMRSNQ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccn(-c2cncc(N)n2)n1 72192529 343560035 /nfs/dbraw/zinc/56/00/35/343560035.db2.gz IMAZERIGXWNKBN-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cn(-c2ccc(N)nn2)cn1 72192540 343560041 /nfs/dbraw/zinc/56/00/41/343560041.db2.gz FHPZTOXJGAZZTK-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccn(-c2ccc(N)nn2)n1 72192536 343560061 /nfs/dbraw/zinc/56/00/61/343560061.db2.gz YOGBPAJZHYZDGB-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cn(-c2nccc(N)n2)cn1 72192607 343560069 /nfs/dbraw/zinc/56/00/69/343560069.db2.gz RDOZELKTTODFHW-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nccn1-c1cncc(N)n1 72192532 343560074 /nfs/dbraw/zinc/56/00/74/343560074.db2.gz CIMPUDQUGFOGIJ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccn(-c2cc(N)ncn2)n1 72192629 343560108 /nfs/dbraw/zinc/56/01/08/343560108.db2.gz NDSBFEKJTRNOGU-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CN1CCN(c2cnc(N)s2)CC1 72192603 343560114 /nfs/dbraw/zinc/56/01/14/343560114.db2.gz AESNDTSWHZDHLU-UHFFFAOYSA-N 0 0 198.295 0.477 10 0 ACAERN Cc1cnn(-c2cncc(N)n2)c1 72192530 343560134 /nfs/dbraw/zinc/56/01/34/343560134.db2.gz JGCWJUAXHQAKOE-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nccn1-c1nccc(N)n1 72192606 343560178 /nfs/dbraw/zinc/56/01/78/343560178.db2.gz MNHDQFUJTXHORO-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cnn(-c2ccc(N)nn2)c1 72192537 343560221 /nfs/dbraw/zinc/56/02/21/343560221.db2.gz WXEBEOUQJRDRJD-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cn(-c2cc(N)ncn2)cn1 72192633 343560460 /nfs/dbraw/zinc/56/04/60/343560460.db2.gz YXKIVWWHHXSDGN-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cnn(-c2ccnc(N)n2)c1 72192665 343560635 /nfs/dbraw/zinc/56/06/35/343560635.db2.gz DJNBMIILZGMDFK-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccn(-c2ccnc(N)n2)n1 72192663 343560903 /nfs/dbraw/zinc/56/09/03/343560903.db2.gz LILIWTLKJHLOEJ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ncc(-c2ccc(N)nn2)cn1 72204677 343561967 /nfs/dbraw/zinc/56/19/67/343561967.db2.gz DXRGMZZULZBRGI-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Cc1ncc(-c2ccc(=O)[nH]n2)cn1 72204678 343562022 /nfs/dbraw/zinc/56/20/22/343562022.db2.gz ZPJOBSGFBJCZGB-UHFFFAOYSA-N 0 0 188.190 0.948 10 0 ACAERN Cc1ncc(N)cc1N 72230827 343567099 /nfs/dbraw/zinc/56/70/99/343567099.db2.gz CROPTYVMBJLHJX-UHFFFAOYSA-N 0 0 123.159 0.554 10 0 ACAERN CC[C@@H](C)n1nc[nH]c1=O 72232672 343567395 /nfs/dbraw/zinc/56/73/95/343567395.db2.gz PGEMUXYWIMXUMT-RXMQYKEDSA-N 0 0 141.174 0.542 10 0 ACAERN C[C@H]1CCc2[nH]c(=O)[nH]c(=O)c21 72266731 343568666 /nfs/dbraw/zinc/56/86/66/343568666.db2.gz NVQZFEBDEQAZDP-BYPYZUCNSA-N 0 0 166.180 0.113 10 0 ACAERN Cc1cc(N)nn1CC(=O)NC1CC1 72338186 343568933 /nfs/dbraw/zinc/56/89/33/343568933.db2.gz SXYCUGKHVZSJMN-UHFFFAOYSA-N 0 0 194.238 0.052 10 0 ACAERN Cc1ncc2c(n1)C=CNNC2=O 72416373 343570318 /nfs/dbraw/zinc/57/03/18/343570318.db2.gz NIGXJBGVQNNMDI-UHFFFAOYSA-N 0 0 176.179 0.004 10 0 ACAERN Cc1nnc(-n2nccc2N)s1 72417136 343570467 /nfs/dbraw/zinc/57/04/67/343570467.db2.gz PZEVLPPMCYPVBB-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN Cc1cc(=O)n2c3c([nH]c2n1)CCC3 72417316 343570488 /nfs/dbraw/zinc/57/04/88/343570488.db2.gz IIPDZKNMEGMVOT-UHFFFAOYSA-N 0 0 189.218 0.820 10 0 ACAERN Cc1nc(NC(N)=S)[nH]c1C 72416135 343570495 /nfs/dbraw/zinc/57/04/95/343570495.db2.gz NTAQRTKSAOJVGZ-UHFFFAOYSA-N 0 0 170.241 0.682 10 0 ACAERN Cc1nn(C)cc1-c1ccnc(N)n1 72462181 343571009 /nfs/dbraw/zinc/57/10/09/343571009.db2.gz KJYBXVCHTXKWQS-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1cc(C)n2nc(NN)nc2n1 72417604 343571040 /nfs/dbraw/zinc/57/10/40/343571040.db2.gz JFOIZRAFLYJNDO-UHFFFAOYSA-N 0 0 178.199 0.027 10 0 ACAERN Cc1nc2cc(N)cnc2[nH]1 74330110 343572193 /nfs/dbraw/zinc/57/21/93/343572193.db2.gz DFDSVWQRHNGXRZ-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN Cc1c[nH]nc1CN1CC[C@H](O)C1 74301797 343572335 /nfs/dbraw/zinc/57/23/35/343572335.db2.gz VQUWTLXVQUTCIP-QMMMGPOBSA-N 0 0 181.239 0.285 10 0 ACAERN COCCCNC(=O)NC1CCC1 74640991 343572820 /nfs/dbraw/zinc/57/28/20/343572820.db2.gz FDMOKAMRDIWVRQ-UHFFFAOYSA-N 0 0 186.255 0.875 10 0 ACAERN CCC(=O)N1CCn2ccnc2C1 74784952 343573575 /nfs/dbraw/zinc/57/35/75/343573575.db2.gz OKBNJBNJEXAQDW-UHFFFAOYSA-N 0 0 179.223 0.635 10 0 ACAERN CC(C)C(=O)N1CCn2ccnc2C1 74784958 343573983 /nfs/dbraw/zinc/57/39/83/343573983.db2.gz GEWIYTDXWUXVQY-UHFFFAOYSA-N 0 0 193.250 0.881 10 0 ACAERN O=C(C1CC1)N1CCn2ccnc2C1 74784961 343574028 /nfs/dbraw/zinc/57/40/28/343574028.db2.gz FULLONWRKCCWOC-UHFFFAOYSA-N 0 0 191.234 0.635 10 0 ACAERN CC(C)CC(=O)NC[C@@H]1CCC(=O)N1 74853046 343574094 /nfs/dbraw/zinc/57/40/94/343574094.db2.gz XCWZHKHVGSVCGP-QMMMGPOBSA-N 0 0 198.266 0.427 10 0 ACAERN CCCCC(=O)NC[C@@H]1CCC(=O)N1 74853042 343574369 /nfs/dbraw/zinc/57/43/69/343574369.db2.gz LMCUNXXWMRYDTN-QMMMGPOBSA-N 0 0 198.266 0.571 10 0 ACAERN O=C1CC[C@@H](CNC(=O)C2CCC2)N1 74853188 343574474 /nfs/dbraw/zinc/57/44/74/343574474.db2.gz PFIIKGHXVVZXPD-QMMMGPOBSA-N 0 0 196.250 0.181 10 0 ACAERN CCCC(=O)NC[C@@H]1CCC(=O)N1 74853031 343574533 /nfs/dbraw/zinc/57/45/33/343574533.db2.gz FVOMBNGNMQFWQQ-ZETCQYMHSA-N 0 0 184.239 0.181 10 0 ACAERN CC(C)C(=O)NC[C@@H]1CCC(=O)N1 74853034 343574559 /nfs/dbraw/zinc/57/45/59/343574559.db2.gz SUDSUYUARKXOBP-ZETCQYMHSA-N 0 0 184.239 0.037 10 0 ACAERN CC(C)(C)C(=O)NC[C@@H]1CCC(=O)N1 74853063 343574561 /nfs/dbraw/zinc/57/45/61/343574561.db2.gz HAGDOVIUOVRRTF-ZETCQYMHSA-N 0 0 198.266 0.427 10 0 ACAERN Cc1ncc2c(n1)NC(=O)CO2 75260037 343575984 /nfs/dbraw/zinc/57/59/84/343575984.db2.gz DIOKNVJZSSQBBV-UHFFFAOYSA-N 0 0 165.152 0.116 10 0 ACAERN CN1CC(=O)O[C@H](C(C)(C)C)C1=O 75260998 343575994 /nfs/dbraw/zinc/57/59/94/343575994.db2.gz HLVNRQJGMWPWKJ-ZETCQYMHSA-N 0 0 185.223 0.416 10 0 ACAERN CC(C)c1nc2c(cnn2C)c(=O)[nH]1 75252344 343576006 /nfs/dbraw/zinc/57/60/06/343576006.db2.gz JJXAKNODURWXHG-UHFFFAOYSA-N 0 0 192.222 0.780 10 0 ACAERN CN1CC(=O)O[C@@H](C(C)(C)C)C1=O 75260999 343576085 /nfs/dbraw/zinc/57/60/85/343576085.db2.gz HLVNRQJGMWPWKJ-SSDOTTSWSA-N 0 0 185.223 0.416 10 0 ACAERN CCn1cnc(=N)cc1C 75271950 343576120 /nfs/dbraw/zinc/57/61/20/343576120.db2.gz IOANBWDMALOMMX-UHFFFAOYSA-N 0 0 137.186 0.691 10 0 ACAERN CC(C)(C)N1C=NN=CC(=O)C1 75279673 343576665 /nfs/dbraw/zinc/57/66/65/343576665.db2.gz JKNPULXEOWZZMN-UHFFFAOYSA-N 0 0 167.212 0.684 10 0 ACAERN CC1(C)NN1CCN1NC12CCCC2 75284526 343576689 /nfs/dbraw/zinc/57/66/89/343576689.db2.gz LCJCBHKCVZMWSK-UHFFFAOYSA-N 0 0 196.298 0.633 10 0 ACAERN Cc1cc(NN)n2ccnc2n1 75545696 343577462 /nfs/dbraw/zinc/57/74/62/343577462.db2.gz XZTRCEQSTOSWIG-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN CNC(=O)c1cccc(OC)c1N 75569934 343577861 /nfs/dbraw/zinc/57/78/61/343577861.db2.gz FFHCFCVXRXBYKP-UHFFFAOYSA-N 0 0 180.207 0.637 10 0 ACAERN Cc1csc(N2CCNCC2=O)n1 75835238 343578448 /nfs/dbraw/zinc/57/84/48/343578448.db2.gz GYIKSVFMHHNFDL-UHFFFAOYSA-N 0 0 197.263 0.388 10 0 ACAERN CNC(=O)c1cc(F)ccc1O 75852464 343578777 /nfs/dbraw/zinc/57/87/77/343578777.db2.gz FASAFOOYOJOWRN-UHFFFAOYSA-N 0 0 169.155 0.891 10 0 ACAERN CN(C)c1ccc(C(N)=O)c(F)c1 75847333 343578811 /nfs/dbraw/zinc/57/88/11/343578811.db2.gz GTAFVJQAVRCKON-UHFFFAOYSA-N 0 0 182.198 0.991 10 0 ACAERN Cc1n[nH]cc1C(C)(C)O 75845878 343578907 /nfs/dbraw/zinc/57/89/07/343578907.db2.gz OURJCBUNUAWPLM-UHFFFAOYSA-N 0 0 140.186 0.946 10 0 ACAERN CCc1cc(C=O)nn1C 76573660 343579505 /nfs/dbraw/zinc/57/95/05/343579505.db2.gz ODTIHHYEJJMOKV-UHFFFAOYSA-N 0 0 138.170 0.795 10 0 ACAERN Cc1nc(C)c(C=O)c(=O)[nH]1 76589284 343579590 /nfs/dbraw/zinc/57/95/90/343579590.db2.gz SYQKIBHUNFXIDV-UHFFFAOYSA-N 0 0 152.153 0.199 10 0 ACAERN CCNC(=O)N[C@H]1CCC[C@H](O)C1 77103096 343580475 /nfs/dbraw/zinc/58/04/75/343580475.db2.gz MHFVSILGRYLRLH-YUMQZZPRSA-N 0 0 186.255 0.609 10 0 ACAERN CCNC(=O)N[C@@H]1CCC[C@H](O)C1 77103095 343580628 /nfs/dbraw/zinc/58/06/28/343580628.db2.gz MHFVSILGRYLRLH-SFYZADRCSA-N 0 0 186.255 0.609 10 0 ACAERN CCNC(=O)N[C@H]1CCC[C@@H](O)C1 77103098 343580656 /nfs/dbraw/zinc/58/06/56/343580656.db2.gz MHFVSILGRYLRLH-JGVFFNPUSA-N 0 0 186.255 0.609 10 0 ACAERN CCNC(=O)N[C@@H]1CCC[C@@H](O)C1 77103097 343580701 /nfs/dbraw/zinc/58/07/01/343580701.db2.gz MHFVSILGRYLRLH-HTQZYQBOSA-N 0 0 186.255 0.609 10 0 ACAERN c1coc(N2CCOCC2)n1 78219845 343582123 /nfs/dbraw/zinc/58/21/23/343582123.db2.gz INHRNEBFGZSTFT-UHFFFAOYSA-N 0 0 154.169 0.511 10 0 ACAERN CNc1cn(C)cn1 78211676 343582194 /nfs/dbraw/zinc/58/21/94/343582194.db2.gz KMTBOCZUESHWNF-UHFFFAOYSA-N 0 0 111.148 0.462 10 0 ACAERN CCOC(=O)[C@@H]1CCCN1C=O 78239160 343582449 /nfs/dbraw/zinc/58/24/49/343582449.db2.gz GOTWBASVICJTIX-ZETCQYMHSA-N 0 0 171.196 0.170 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@H]1C 78730529 343584284 /nfs/dbraw/zinc/58/42/84/343584284.db2.gz DCEXOMXZGQYLOI-WDSKDSINSA-N 0 0 127.187 0.921 10 0 ACAERN CC[C@H]1NC(=O)C[C@@H]1C 78730526 343584296 /nfs/dbraw/zinc/58/42/96/343584296.db2.gz DCEXOMXZGQYLOI-NTSWFWBYSA-N 0 0 127.187 0.921 10 0 ACAERN CC(C)CNS(=O)(=O)CC1CC1 78739261 343584369 /nfs/dbraw/zinc/58/43/69/343584369.db2.gz HKDBOOHAYOLDSY-UHFFFAOYSA-N 0 0 191.296 0.972 10 0 ACAERN CC[C@H]1NC(=O)C[C@H]1C 78730516 343584465 /nfs/dbraw/zinc/58/44/65/343584465.db2.gz DCEXOMXZGQYLOI-PHDIDXHHSA-N 0 0 127.187 0.921 10 0 ACAERN CC[C@@H]1NC(=O)C[C@H]1C 78730521 343584616 /nfs/dbraw/zinc/58/46/16/343584616.db2.gz DCEXOMXZGQYLOI-RITPCOANSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@@H](O)CCNc1cnccn1 78777188 343585208 /nfs/dbraw/zinc/58/52/08/343585208.db2.gz LUXZVIACWVALDZ-SSDOTTSWSA-N 0 0 167.212 0.659 10 0 ACAERN C[C@@H](O)CCNc1ncccn1 78771594 343585400 /nfs/dbraw/zinc/58/54/00/343585400.db2.gz NBQWTEMLFKBASG-SSDOTTSWSA-N 0 0 167.212 0.659 10 0 ACAERN CC(C)NC(=O)NCC[C@@H](C)O 78782414 343585611 /nfs/dbraw/zinc/58/56/11/343585611.db2.gz XXVYYUOSGQHLPH-SSDOTTSWSA-N 0 0 174.244 0.465 10 0 ACAERN COC(=O)[C@H](C)c1ccc(N)cn1 78917737 343585656 /nfs/dbraw/zinc/58/56/56/343585656.db2.gz UYGZBLWECKLFAN-ZCFIWIBFSA-N 0 0 180.207 0.940 10 0 ACAERN COC(=O)[C@@H](C)c1ccc(N)cn1 78917733 343585863 /nfs/dbraw/zinc/58/58/63/343585863.db2.gz UYGZBLWECKLFAN-LURJTMIESA-N 0 0 180.207 0.940 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]CC[C@H]1C(F)(F)F 79034865 343586324 /nfs/dbraw/zinc/58/63/24/343586324.db2.gz JVJFBNDXYUQNSE-CRCLSJGQSA-N 0 0 197.156 0.859 10 0 ACAERN CC(C)(C)c1nnc(C(N)=O)s1 79020902 343586409 /nfs/dbraw/zinc/58/64/09/343586409.db2.gz HDEWZLPPTUJALC-UHFFFAOYSA-N 0 0 185.252 0.935 10 0 ACAERN CN(C=O)n1cnc2ccccc21 79030307 343586426 /nfs/dbraw/zinc/58/64/26/343586426.db2.gz WDKALQUGNBPKHF-UHFFFAOYSA-N 0 0 175.191 0.761 10 0 ACAERN COc1ccc2nc[nH]c(=O)c2n1 79048197 343586499 /nfs/dbraw/zinc/58/64/99/343586499.db2.gz HZRRFLHKENYRFW-UHFFFAOYSA-N 0 0 177.163 0.739 10 0 ACAERN CC[C@@H]1C[C@H]1NS(C)(=O)=O 79184713 343586739 /nfs/dbraw/zinc/58/67/39/343586739.db2.gz CFGSASBEKZBUHD-PHDIDXHHSA-N 0 0 163.242 0.334 10 0 ACAERN CC[C@H](O)CC(=O)N1CCOCC1 79373531 343586870 /nfs/dbraw/zinc/58/68/70/343586870.db2.gz BNJUYPFGYXEQRU-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN COC(=O)[C@@H](NC=O)C(C)(C)C 79130738 343586892 /nfs/dbraw/zinc/58/68/92/343586892.db2.gz QVARGCWPCBWSDX-ZCFIWIBFSA-N 0 0 173.212 0.320 10 0 ACAERN CC[C@@H](O)CC(=O)N1CCOCC1 79373538 343587038 /nfs/dbraw/zinc/58/70/38/343587038.db2.gz BNJUYPFGYXEQRU-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN O=CN[C@@H]1CNc2ccccc2C1 79383217 343587064 /nfs/dbraw/zinc/58/70/64/343587064.db2.gz LLXMNEQFCDFWEC-VIFPVBQESA-N 0 0 176.219 0.769 10 0 ACAERN C=C=C[C@@H](C)CO 79160227 343587088 /nfs/dbraw/zinc/58/70/88/343587088.db2.gz DMGVRWZGBNIGJR-ZCFIWIBFSA-N 0 0 98.145 0.956 10 0 ACAERN O[C@H]1CSCCO1 79875155 343590022 /nfs/dbraw/zinc/59/00/22/343590022.db2.gz QMUHGNCOZLUAKC-SCSAIBSYSA-N 0 0 120.173 0.068 10 0 ACAERN O[C@@H]1CSCCO1 79875158 343590043 /nfs/dbraw/zinc/59/00/43/343590043.db2.gz QMUHGNCOZLUAKC-BYPYZUCNSA-N 0 0 120.173 0.068 10 0 ACAERN CC[C@H](C)C(=O)NCC[C@@H](C)O 80047799 343590214 /nfs/dbraw/zinc/59/02/14/343590214.db2.gz ZOXYQKHRSOPJHI-JGVFFNPUSA-N 0 0 173.256 0.920 10 0 ACAERN C[C@@H](O)CCNC(=O)C(C)(C)C 80049898 343590258 /nfs/dbraw/zinc/59/02/58/343590258.db2.gz ARNCHGBDQHOPPD-SSDOTTSWSA-N 0 0 173.256 0.920 10 0 ACAERN Cc1cc(C(=O)NCC[C@@H](C)O)no1 80047763 343590268 /nfs/dbraw/zinc/59/02/68/343590268.db2.gz DBHDEBKPGNAZRN-ZCFIWIBFSA-N 0 0 198.222 0.484 10 0 ACAERN CC[C@@H](C)C(=O)NCC[C@@H](C)O 80047796 343590289 /nfs/dbraw/zinc/59/02/89/343590289.db2.gz ZOXYQKHRSOPJHI-HTQZYQBOSA-N 0 0 173.256 0.920 10 0 ACAERN CCCC(=O)NCC[C@H](C)O 80047186 343590315 /nfs/dbraw/zinc/59/03/15/343590315.db2.gz GKYGIHXOMCGGIZ-ZETCQYMHSA-N 0 0 159.229 0.674 10 0 ACAERN Cc1cc(C(=O)NCC[C@@H](C)O)on1 80046837 343590326 /nfs/dbraw/zinc/59/03/26/343590326.db2.gz DGFCUFBJVXTVNO-SSDOTTSWSA-N 0 0 198.222 0.484 10 0 ACAERN CCCC(=O)NCC[C@@H](C)O 80047179 343590371 /nfs/dbraw/zinc/59/03/71/343590371.db2.gz GKYGIHXOMCGGIZ-SSDOTTSWSA-N 0 0 159.229 0.674 10 0 ACAERN C[C@@H](O)CCNC(=O)c1cccnc1 80047195 343590388 /nfs/dbraw/zinc/59/03/88/343590388.db2.gz ZUMCOQJJZCZRBJ-MRVPVSSYSA-N 0 0 194.234 0.582 10 0 ACAERN CC(C)C(=O)NCC[C@H](C)O 80048276 343590521 /nfs/dbraw/zinc/59/05/21/343590521.db2.gz BXAPDTFSISUXGF-ZETCQYMHSA-N 0 0 159.229 0.530 10 0 ACAERN CC(C)C(=O)NCC[C@@H](C)O 80048273 343590396 /nfs/dbraw/zinc/59/03/96/343590396.db2.gz BXAPDTFSISUXGF-SSDOTTSWSA-N 0 0 159.229 0.530 10 0 ACAERN C[C@@H](O)CCNC(=O)c1ccncc1 80049071 343590405 /nfs/dbraw/zinc/59/04/05/343590405.db2.gz RXUYJGDMMVZTQP-MRVPVSSYSA-N 0 0 194.234 0.582 10 0 ACAERN C[C@@H](O)CCNC(=O)c1ccoc1 80046884 343590420 /nfs/dbraw/zinc/59/04/20/343590420.db2.gz VIDVESFQNNHZEP-SSDOTTSWSA-N 0 0 183.207 0.780 10 0 ACAERN C[C@@H](O)CCNC(=O)C1CC1 80049232 343590464 /nfs/dbraw/zinc/59/04/64/343590464.db2.gz OAXXRTSKDWIAOZ-ZCFIWIBFSA-N 0 0 157.213 0.284 10 0 ACAERN CC(C)CC(=O)NCC[C@@H](C)O 80049079 343590484 /nfs/dbraw/zinc/59/04/84/343590484.db2.gz ULHPPAZNFOTGEM-MRVPVSSYSA-N 0 0 173.256 0.920 10 0 ACAERN C[C@@H](O)CCNC(=O)c1cccn1C 80046940 343590487 /nfs/dbraw/zinc/59/04/87/343590487.db2.gz TVKYCCRVLXITRR-MRVPVSSYSA-N 0 0 196.250 0.526 10 0 ACAERN C[C@@H](O)CCNC(=O)C1CCC1 80048643 343590506 /nfs/dbraw/zinc/59/05/06/343590506.db2.gz CGVMZSOYPGBTJW-SSDOTTSWSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H](O)CCNC(=O)c1ccc[nH]1 80113407 343590650 /nfs/dbraw/zinc/59/06/50/343590650.db2.gz CODNCVAESGLXPQ-SSDOTTSWSA-N 0 0 182.223 0.515 10 0 ACAERN C[C@@H](O)CCNC(=O)CC(F)(F)F 80115466 343590739 /nfs/dbraw/zinc/59/07/39/343590739.db2.gz NSPNKLHDJSVKER-RXMQYKEDSA-N 0 0 199.172 0.826 10 0 ACAERN C[C@@H](O)CCNC(=O)C(F)(F)F 80115460 343590741 /nfs/dbraw/zinc/59/07/41/343590741.db2.gz AKQJFLPFDHUARU-SCSAIBSYSA-N 0 0 185.145 0.436 10 0 ACAERN C[C@@H](O)CCNC(=O)CC1CC1 80115547 343590751 /nfs/dbraw/zinc/59/07/51/343590751.db2.gz SDUSIPGLDPAYAM-SSDOTTSWSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H](O)CCNC(=O)c1ccccn1 80116273 343590773 /nfs/dbraw/zinc/59/07/73/343590773.db2.gz LALXZMHZCBHQTJ-MRVPVSSYSA-N 0 0 194.234 0.582 10 0 ACAERN CSCC(=O)NCC[C@@H](C)O 80050127 343590777 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/nfs/dbraw/zinc/66/78/75/343667875.db2.gz CDPPKJLDRIEUFC-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(N)cn1 88137795 343668040 /nfs/dbraw/zinc/66/80/40/343668040.db2.gz OHTRIWFCUYNCOT-RCOVLWMOSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1ccc(N)cn1 88137796 343668103 /nfs/dbraw/zinc/66/81/03/343668103.db2.gz OHTRIWFCUYNCOT-HZGVNTEJSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)N2CC(C)(O)C2)O1 88141929 343668206 /nfs/dbraw/zinc/66/82/06/343668206.db2.gz ZFIMAIGZZFEDTG-YUMQZZPRSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@H]1CC[C@H](C(=O)N(C)CCO)O1 88141855 343668281 /nfs/dbraw/zinc/66/82/81/343668281.db2.gz FJWXBBMQAWHVIM-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)N(C)CCO)O1 88141856 343668416 /nfs/dbraw/zinc/66/84/16/343668416.db2.gz FJWXBBMQAWHVIM-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)N2CC(C)(O)C2)O1 88141926 343668436 /nfs/dbraw/zinc/66/84/36/343668436.db2.gz ZFIMAIGZZFEDTG-HTQZYQBOSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)N2CC(C)(O)C2)O1 88141928 343668479 /nfs/dbraw/zinc/66/84/79/343668479.db2.gz ZFIMAIGZZFEDTG-SFYZADRCSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@H]1CC[C@@H](C(=O)N(C)CCO)O1 88141857 343668486 /nfs/dbraw/zinc/66/84/86/343668486.db2.gz FJWXBBMQAWHVIM-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CS(=O)(=O)c1ccc(F)nc1 88189954 343668689 /nfs/dbraw/zinc/66/86/89/343668689.db2.gz KHLCGFNPVFDKSP-UHFFFAOYSA-N 0 0 175.184 0.624 10 0 ACAERN Cc1cc2nc[nH]c2c(=O)[nH]1 88189648 343668696 /nfs/dbraw/zinc/66/86/96/343668696.db2.gz QSPZFJAQUCGJJI-UHFFFAOYSA-N 0 0 149.153 0.560 10 0 ACAERN CC(=O)NCCc1ccc[nH]1 88189919 343669011 /nfs/dbraw/zinc/66/90/11/343669011.db2.gz XAXNLZNWGJYEEY-UHFFFAOYSA-N 0 0 152.197 0.693 10 0 ACAERN CC(C)OC(=O)c1ccc(=O)n(C)n1 88191184 343669573 /nfs/dbraw/zinc/66/95/73/343669573.db2.gz HTHCHSURTAMTJV-UHFFFAOYSA-N 0 0 196.206 0.346 10 0 ACAERN Cc1nc2c(nnn2C(C)C)c(=O)[nH]1 88262069 343669820 /nfs/dbraw/zinc/66/98/20/343669820.db2.gz HDOGEAZSQWYAQH-UHFFFAOYSA-N 0 0 193.210 0.816 10 0 ACAERN OCc1ccc(-c2nc[nH]n2)cc1 88267247 343669921 /nfs/dbraw/zinc/66/99/21/343669921.db2.gz PLCHZIQEFXONKU-UHFFFAOYSA-N 0 0 175.191 0.964 10 0 ACAERN CCC(=O)N(C)Cc1cnccn1 88285502 343669998 /nfs/dbraw/zinc/66/99/98/343669998.db2.gz BAOKLGJDDHKKTJ-UHFFFAOYSA-N 0 0 179.223 0.845 10 0 ACAERN CC1(C)OC[C@H](CCON)O1 88285519 343670090 /nfs/dbraw/zinc/67/00/90/343670090.db2.gz NLZHQLVOVPSWEJ-LURJTMIESA-N 0 0 161.201 0.418 10 0 ACAERN CCNC(=O)c1cc(C)nn1C 88324427 343670338 /nfs/dbraw/zinc/67/03/38/343670338.db2.gz IDSNDVJARXCCNP-UHFFFAOYSA-N 0 0 167.212 0.478 10 0 ACAERN COC(=O)[C@H]1CCN(C(=O)C(C)C)C1 88346512 343670833 /nfs/dbraw/zinc/67/08/33/343670833.db2.gz SVJODWIMRYNGKU-QMMMGPOBSA-N 0 0 199.250 0.664 10 0 ACAERN C[C@@H](NC(=O)c1cn[nH]n1)C1CC1 88330256 343670903 /nfs/dbraw/zinc/67/09/03/343670903.db2.gz NOPKLQUGIQJDMA-RXMQYKEDSA-N 0 0 180.211 0.333 10 0 ACAERN CCCC(=O)N1CC[C@H](C(=O)OC)C1 88346516 343671045 /nfs/dbraw/zinc/67/10/45/343671045.db2.gz HREOCGKHFOLIEH-QMMMGPOBSA-N 0 0 199.250 0.808 10 0 ACAERN CC(C)[C@H](C)NC(=O)c1cn[nH]n1 88330155 343671096 /nfs/dbraw/zinc/67/10/96/343671096.db2.gz LZRZIVHBMBLEFI-LURJTMIESA-N 0 0 182.227 0.579 10 0 ACAERN COC(=O)[C@@H]1CCN(C(=O)C(C)C)C1 88346514 343671170 /nfs/dbraw/zinc/67/11/70/343671170.db2.gz SVJODWIMRYNGKU-MRVPVSSYSA-N 0 0 199.250 0.664 10 0 ACAERN CCCC(=O)N1CC[C@@H](C(=O)OC)C1 88346518 343671179 /nfs/dbraw/zinc/67/11/79/343671179.db2.gz HREOCGKHFOLIEH-MRVPVSSYSA-N 0 0 199.250 0.808 10 0 ACAERN COC(=O)[C@@H]1CCN(C(=O)C2CC2)C1 88346524 343671185 /nfs/dbraw/zinc/67/11/85/343671185.db2.gz CIGYQALCRIYJOZ-MRVPVSSYSA-N 0 0 197.234 0.418 10 0 ACAERN CCOC(OCC)[C@@H](O)[C@H](C)O 88367024 343671224 /nfs/dbraw/zinc/67/12/24/343671224.db2.gz RYGWENCUJCXMAX-BQBZGAKWSA-N 0 0 178.228 0.127 10 0 ACAERN CC(C)[C@@H](C)NC(=O)c1cn[nH]n1 88330153 343671314 /nfs/dbraw/zinc/67/13/14/343671314.db2.gz LZRZIVHBMBLEFI-ZCFIWIBFSA-N 0 0 182.227 0.579 10 0 ACAERN CC[C@@H](NC(=O)c1cn[nH]n1)C(C)C 88425557 343671556 /nfs/dbraw/zinc/67/15/56/343671556.db2.gz YPQLPCOIJMXIPY-SSDOTTSWSA-N 0 0 196.254 0.969 10 0 ACAERN CC[C@H](NC(=O)c1cn[nH]n1)C(C)C 88425556 343671902 /nfs/dbraw/zinc/67/19/02/343671902.db2.gz YPQLPCOIJMXIPY-ZETCQYMHSA-N 0 0 196.254 0.969 10 0 ACAERN Cc1cn2cnc(C)c2c(N)n1 89195481 343672242 /nfs/dbraw/zinc/67/22/42/343672242.db2.gz AXTBHRSGLSLXRL-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1cn2cnc(C)c2c(CO)n1 89195453 343672249 /nfs/dbraw/zinc/67/22/49/343672249.db2.gz KBVQBUDGHMTBBG-UHFFFAOYSA-N 0 0 177.207 0.838 10 0 ACAERN Cc1ncn2ccnc(CO)c12 89195432 343672315 /nfs/dbraw/zinc/67/23/15/343672315.db2.gz ZSENTULXSBHZRR-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN Cc1cn2cncc2c(N)n1 89195451 343672397 /nfs/dbraw/zinc/67/23/97/343672397.db2.gz LHPCWZCHYSKAJE-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1ncn2ccnc(N)c12 89195455 343672414 /nfs/dbraw/zinc/67/24/14/343672414.db2.gz FCUHLKQOYJECKN-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1c(C)c(N)c2c(cnn2N)c1N 89200732 343672739 /nfs/dbraw/zinc/67/27/39/343672739.db2.gz RKZRRPGPOCVSAC-UHFFFAOYSA-N 0 0 191.238 0.531 10 0 ACAERN Cc1cc(N)c2c(cnn2O)c1N 89200687 343672744 /nfs/dbraw/zinc/67/27/44/343672744.db2.gz SRCJAYLMKHPBIK-UHFFFAOYSA-N 0 0 178.195 0.746 10 0 ACAERN Cc1cc(O)c2cnn(O)c2c1N 89200757 343672767 /nfs/dbraw/zinc/67/27/67/343672767.db2.gz NTEQMEIJUOINIT-UHFFFAOYSA-N 0 0 179.179 0.870 10 0 ACAERN Cc1cc(O)c2cnn(N)c2c1N 89200772 343672777 /nfs/dbraw/zinc/67/27/77/343672777.db2.gz ZKHPRSGBDPNIII-UHFFFAOYSA-N 0 0 178.195 0.346 10 0 ACAERN Cc1cc(N)c2c(cnn2N)c1N 89200731 343672823 /nfs/dbraw/zinc/67/28/23/343672823.db2.gz YXYQKLXADNAJMU-UHFFFAOYSA-N 0 0 177.211 0.223 10 0 ACAERN CN(C)c1ccnc2nc[nH]c12 89202985 343672829 /nfs/dbraw/zinc/67/28/29/343672829.db2.gz FATXTPPYFAGKNA-UHFFFAOYSA-N 0 0 162.196 0.976 10 0 ACAERN Cc1cc(N)c2cnn(O)c2c1N 89200685 343672833 /nfs/dbraw/zinc/67/28/33/343672833.db2.gz ZVCVUBQYDDIPGK-UHFFFAOYSA-N 0 0 178.195 0.746 10 0 ACAERN CC1=CC=CN2CC(=O)N=C12 89201738 343672875 /nfs/dbraw/zinc/67/28/75/343672875.db2.gz IWNZEBRWLRKTGX-UHFFFAOYSA-N 0 0 148.165 0.701 10 0 ACAERN Cc1cc2cn[nH]c2c(C(N)=O)c1N 89197437 343672896 /nfs/dbraw/zinc/67/28/96/343672896.db2.gz PNVYBJKUNISJRL-UHFFFAOYSA-N 0 0 190.206 0.552 10 0 ACAERN Cc1ccn2c(C(N)=O)cnc2c1 89202179 343672898 /nfs/dbraw/zinc/67/28/98/343672898.db2.gz HDGVBLVCNFALND-UHFFFAOYSA-N 0 0 175.191 0.742 10 0 ACAERN Cc1cc2nc[nH]c2c(N)n1 89203228 343672930 /nfs/dbraw/zinc/67/29/30/343672930.db2.gz MSJBALGFDDQKRS-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN Cc1ccn2c(CC(N)=O)cnc2c1 89202182 343672937 /nfs/dbraw/zinc/67/29/37/343672937.db2.gz WNQIFZZOJPZPSN-UHFFFAOYSA-N 0 0 189.218 0.671 10 0 ACAERN Cc1cc(N)c2c(cnn2N)c1O 89200771 343672954 /nfs/dbraw/zinc/67/29/54/343672954.db2.gz DJJOGEVLTXQTHU-UHFFFAOYSA-N 0 0 178.195 0.346 10 0 ACAERN Cc1cnc(NN)c2[nH]cnc12 89203308 343672969 /nfs/dbraw/zinc/67/29/69/343672969.db2.gz IGUTUCXSYVFEDT-UHFFFAOYSA-N 0 0 163.184 0.552 10 0 ACAERN Cc1c[nH]c2c[nH]c(=O)c-2c1 89212311 343673203 /nfs/dbraw/zinc/67/32/03/343673203.db2.gz CLILRRBLCZQEFY-UHFFFAOYSA-N 0 0 148.165 0.633 10 0 ACAERN CC(C)c1[nH]nc2c(=O)[nH]cnc12 89211928 343673207 /nfs/dbraw/zinc/67/32/07/343673207.db2.gz OXIDMWWPSUAIBY-UHFFFAOYSA-N 0 0 178.195 0.770 10 0 ACAERN Cc1n[nH]c2c(C)nc(N)nc12 89211862 343673217 /nfs/dbraw/zinc/67/32/17/343673217.db2.gz IUDJYGRFCWIVHQ-UHFFFAOYSA-N 0 0 163.184 0.552 10 0 ACAERN CN(C)C(=O)c1ccc2c(n1)CCN2 89212395 343673223 /nfs/dbraw/zinc/67/32/23/343673223.db2.gz DSJLDFMWSXURNT-UHFFFAOYSA-N 0 0 191.234 0.751 10 0 ACAERN Cc1ncc2ncc(CO)c(N)n12 89210748 343673225 /nfs/dbraw/zinc/67/32/25/343673225.db2.gz NXKJSRKGAKFCBR-UHFFFAOYSA-N 0 0 178.195 0.112 10 0 ACAERN Cc1[nH]nc2c(Cl)nc(CO)nc12 89211954 343673251 /nfs/dbraw/zinc/67/32/51/343673251.db2.gz KJUXUTASTQTBRZ-UHFFFAOYSA-N 0 0 198.613 0.807 10 0 ACAERN CCc1nc(N)nc2c(C)n[nH]c12 89211898 343673268 /nfs/dbraw/zinc/67/32/68/343673268.db2.gz PMRLWVMOIWIFSP-UHFFFAOYSA-N 0 0 177.211 0.806 10 0 ACAERN Cc1nc(N)nc2c1N=NC2 89211826 343673310 /nfs/dbraw/zinc/67/33/10/343673310.db2.gz DHLISLCFCVHWSE-UHFFFAOYSA-N 0 0 149.157 0.965 10 0 ACAERN Cc1ccc(N)c2c1CNC2=O 89211306 343673332 /nfs/dbraw/zinc/67/33/32/343673332.db2.gz OTJXVHFKSUDRTO-UHFFFAOYSA-N 0 0 162.192 0.821 10 0 ACAERN CCc1ncc2c(c1N)C(=O)NC2 89212246 343673335 /nfs/dbraw/zinc/67/33/35/343673335.db2.gz BCWRPEABLJZTOF-UHFFFAOYSA-N 0 0 177.207 0.470 10 0 ACAERN CC(C)Nc1nc(N)nc2cn[nH]c12 89211877 343673339 /nfs/dbraw/zinc/67/33/39/343673339.db2.gz GDRBRQHDJPHNNU-UHFFFAOYSA-N 0 0 192.226 0.755 10 0 ACAERN Cc1nn(N)c2cc(Cl)[nH]c(=O)c12 89220078 343673354 /nfs/dbraw/zinc/67/33/54/343673354.db2.gz JKASORWSAQFNKC-UHFFFAOYSA-N 0 0 198.613 0.400 10 0 ACAERN Cc1cc(=O)n2c(C)ncc2[nH]1 89210771 343673361 /nfs/dbraw/zinc/67/33/61/343673361.db2.gz OKOPZHFAEYMBLW-UHFFFAOYSA-N 0 0 163.180 0.639 10 0 ACAERN Cc1cc2c(nc1C)C(=O)NC2 89212291 343673380 /nfs/dbraw/zinc/67/33/80/343673380.db2.gz FRZBXVJSHRJZBD-UHFFFAOYSA-N 0 0 162.192 0.942 10 0 ACAERN Cc1ccc2c(cnn2N)n1 89219897 343673382 /nfs/dbraw/zinc/67/33/82/343673382.db2.gz RDGROJCPJSGQLQ-UHFFFAOYSA-N 0 0 148.169 0.454 10 0 ACAERN Cc1n[nH]c2ccc(N)nc12 89219694 343673437 /nfs/dbraw/zinc/67/34/37/343673437.db2.gz LGCPTERXFYPXEK-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN Cc1nc(N(C)C)nc2c[nH]nc12 89211837 343673441 /nfs/dbraw/zinc/67/34/41/343673441.db2.gz HFARNWINOJNSFJ-UHFFFAOYSA-N 0 0 177.211 0.727 10 0 ACAERN Cc1cnc2c(c1)CNC2=O 89212277 343673443 /nfs/dbraw/zinc/67/34/43/343673443.db2.gz ASLKXJXKIZSDRW-UHFFFAOYSA-N 0 0 148.165 0.633 10 0 ACAERN CC(C)Cc1nc2[nH]ncc2c(=O)[nH]1 89222330 343673733 /nfs/dbraw/zinc/67/37/33/343673733.db2.gz MZLJXJIJLIICKT-UHFFFAOYSA-N 0 0 192.222 0.845 10 0 ACAERN Cc1nc(N)c2c(C)[nH]nc2n1 89222265 343673806 /nfs/dbraw/zinc/67/38/06/343673806.db2.gz RPSZTEPLMSGFNU-UHFFFAOYSA-N 0 0 163.184 0.552 10 0 ACAERN CC(C)c1n[nH]c2nc[nH]c(=O)c12 89222459 343673843 /nfs/dbraw/zinc/67/38/43/343673843.db2.gz PCGGDIQYYYTBQR-UHFFFAOYSA-N 0 0 178.195 0.770 10 0 ACAERN Cc1ccc2c(n1)NC(=O)C2=O 89221174 343673936 /nfs/dbraw/zinc/67/39/36/343673936.db2.gz KIVPNZCZJRAVGU-UHFFFAOYSA-N 0 0 162.148 0.525 10 0 ACAERN Cc1cc2sc(N)nc2c(=O)[nH]1 89229222 343673961 /nfs/dbraw/zinc/67/39/61/343673961.db2.gz KSIZYJPVUAXKJQ-UHFFFAOYSA-N 0 0 181.220 0.875 10 0 ACAERN Cc1[nH]nc2nc(N)nc(Cl)c12 89222418 343673963 /nfs/dbraw/zinc/67/39/63/343673963.db2.gz LRKCSYXYGRQCHP-UHFFFAOYSA-N 0 0 183.602 0.897 10 0 ACAERN Cc1nc2n[nH]c(=O)c-2c[nH]1 89222277 343674001 /nfs/dbraw/zinc/67/40/01/343674001.db2.gz CVKVFPNFOVMWAD-UHFFFAOYSA-N 0 0 150.141 0.367 10 0 ACAERN CCCCc1n[nH]c2nc[nH]c(=O)c12 89222609 343674069 /nfs/dbraw/zinc/67/40/69/343674069.db2.gz NJVPNJNEBUDCSR-UHFFFAOYSA-N 0 0 192.222 0.989 10 0 ACAERN CCc1nc(N)c2c[nH]nc2n1 89222203 343674076 /nfs/dbraw/zinc/67/40/76/343674076.db2.gz URDNTSJPIUPOHD-UHFFFAOYSA-N 0 0 163.184 0.498 10 0 ACAERN CCCCNC(=O)O[C@@H](C)CO 90188521 343674291 /nfs/dbraw/zinc/67/42/91/343674291.db2.gz GKSSUQFZNFTLLM-ZETCQYMHSA-N 0 0 175.228 0.894 10 0 ACAERN CCCCNC(=O)O[C@H](C)CO 90188524 343674500 /nfs/dbraw/zinc/67/45/00/343674500.db2.gz GKSSUQFZNFTLLM-SSDOTTSWSA-N 0 0 175.228 0.894 10 0 ACAERN CCCn1cc(C(N)=O)cn1 90193366 343674532 /nfs/dbraw/zinc/67/45/32/343674532.db2.gz GLXJRQLOYINGSB-UHFFFAOYSA-N 0 0 153.185 0.392 10 0 ACAERN CCCCN1CCOC(=O)C1 90442479 343675508 /nfs/dbraw/zinc/67/55/08/343675508.db2.gz RWRNGZJYPQILSL-UHFFFAOYSA-N 0 0 157.213 0.645 10 0 ACAERN O=C1NCCn2c1cc1ccncc12 90662057 343676089 /nfs/dbraw/zinc/67/60/89/343676089.db2.gz IMAUOVMQPMLMAO-UHFFFAOYSA-N 0 0 187.202 0.780 10 0 ACAERN CS(=O)(=O)N[C@@H]1C=CCCC1 90556720 343676125 /nfs/dbraw/zinc/67/61/25/343676125.db2.gz BQPJUVCUAXUCIK-SSDOTTSWSA-N 0 0 175.253 0.644 10 0 ACAERN Cc1nc(N)ccc1C(=O)N(C)C 90598671 343676347 /nfs/dbraw/zinc/67/63/47/343676347.db2.gz APVNANGBPAETTI-UHFFFAOYSA-N 0 0 179.223 0.674 10 0 ACAERN CS(=O)(=O)N[C@H]1C=CCCC1 90556719 343676487 /nfs/dbraw/zinc/67/64/87/343676487.db2.gz BQPJUVCUAXUCIK-ZETCQYMHSA-N 0 0 175.253 0.644 10 0 ACAERN C=C[C@@H](O)[C@H](C)C(=O)N(C)OC 90733511 343676912 /nfs/dbraw/zinc/67/69/12/343676912.db2.gz WHGWTVNIYFHOSZ-NKWVEPMBSA-N 0 0 173.212 0.189 10 0 ACAERN C[C@H](O)N1C[C@@H](F)[C@H](F)C1 90770418 343677116 /nfs/dbraw/zinc/67/71/16/343677116.db2.gz DMLZWOWSUJJYJL-KVQBGUIXSA-N 0 0 151.156 0.317 10 0 ACAERN CC[C@H](OC(C)(C)OC)C(O)O 91351799 343677561 /nfs/dbraw/zinc/67/75/61/343677561.db2.gz IKQPZDOSFMMIRX-LURJTMIESA-N 0 0 178.228 0.475 10 0 ACAERN Cc1nc2c(c(=O)[nH]1)CC(=O)CC2 91366096 343677956 /nfs/dbraw/zinc/67/79/56/343677956.db2.gz GYTYSDHRTTXYAW-UHFFFAOYSA-N 0 0 178.191 0.136 10 0 ACAERN CC1=NC(O)C(=S)C(=O)N1 91365952 343677998 /nfs/dbraw/zinc/67/79/98/343677998.db2.gz PPHXXEIXGZTMQJ-UHFFFAOYSA-N 0 0 158.182 0.073 10 0 ACAERN COC(=O)CCCn1cc(C)nn1 94201685 343678599 /nfs/dbraw/zinc/67/85/99/343678599.db2.gz FXJADNPONCKYRV-UHFFFAOYSA-N 0 0 183.211 0.540 10 0 ACAERN CC[C@@]1(N)C(=O)OCC=C1C 95080600 343680198 /nfs/dbraw/zinc/68/01/98/343680198.db2.gz CFWFQSJWBZZKJG-QMMMGPOBSA-N 0 0 155.197 0.597 10 0 ACAERN Cc1ncccc1OC(N)=O 95080573 343680064 /nfs/dbraw/zinc/68/00/64/343680064.db2.gz NULHVLUCODXTBQ-UHFFFAOYSA-N 0 0 152.153 0.848 10 0 ACAERN C[C@H](c1cnccn1)N1CC(CO)C1 95088949 343680155 /nfs/dbraw/zinc/68/01/55/343680155.db2.gz SRHNBTPBEZLACA-MRVPVSSYSA-N 0 0 193.250 0.462 10 0 ACAERN CCn1ncnc1[C@@H](C)O 95080840 343680183 /nfs/dbraw/zinc/68/01/83/343680183.db2.gz YLPIXSLIQPKIFG-RXMQYKEDSA-N 0 0 141.174 0.351 10 0 ACAERN CCn1ncnc1[C@H](C)O 95080841 343680186 /nfs/dbraw/zinc/68/01/86/343680186.db2.gz YLPIXSLIQPKIFG-YFKPBYRVSA-N 0 0 141.174 0.351 10 0 ACAERN Cc1nccnc1N1CC(CO)C1 95090555 343680741 /nfs/dbraw/zinc/68/07/41/343680741.db2.gz WLBXLSTWHOJJJT-UHFFFAOYSA-N 0 0 179.223 0.214 10 0 ACAERN CCOC(=O)c1cc(N)n(CC)n1 95094615 343681166 /nfs/dbraw/zinc/68/11/66/343681166.db2.gz XXFKTAXKEGTMHD-UHFFFAOYSA-N 0 0 183.211 0.662 10 0 ACAERN CC[C@]([NH3+])(CCSC)C(=O)[O-] 95627651 343684255 /nfs/dbraw/zinc/68/42/55/343684255.db2.gz GLQAEKKCNIFCIJ-ZETCQYMHSA-N 0 0 177.269 0.932 10 0 ACAERN COC(=O)c1c[nH]c2cc[nH]c(=O)c12 95626743 343684408 /nfs/dbraw/zinc/68/44/08/343684408.db2.gz IJXVZVRRRUBHBW-UHFFFAOYSA-N 0 0 192.174 0.643 10 0 ACAERN CC[C@@]([NH3+])(CCSC)C(=O)[O-] 95627650 343684421 /nfs/dbraw/zinc/68/44/21/343684421.db2.gz GLQAEKKCNIFCIJ-SSDOTTSWSA-N 0 0 177.269 0.932 10 0 ACAERN COC(=O)[C@H](NO)c1ccc(C)o1 95640479 343685096 /nfs/dbraw/zinc/68/50/96/343685096.db2.gz LHHLNLLINMCTAQ-SSDOTTSWSA-N 0 0 185.179 0.781 10 0 ACAERN CNC(=O)c1cc(O)ccc1OC 95712230 343686016 /nfs/dbraw/zinc/68/60/16/343686016.db2.gz YLDLQEYRYJKCCM-UHFFFAOYSA-N 0 0 181.191 0.760 10 0 ACAERN Cc1cc(C(N)=O)ccc1O 95710924 343686074 /nfs/dbraw/zinc/68/60/74/343686074.db2.gz DRJMQBVABWEWOK-UHFFFAOYSA-N 0 0 151.165 0.800 10 0 ACAERN Cc1ccc2c(n1)nc(N)n2C 95776692 343687689 /nfs/dbraw/zinc/68/76/89/343687689.db2.gz ZWWRYVWIDWMCPS-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN Nc1cc2cc[nH]c2nc1N 95919838 343689573 /nfs/dbraw/zinc/68/95/73/343689573.db2.gz FLXQSWHSPXKUAP-UHFFFAOYSA-N 0 0 148.169 0.727 10 0 ACAERN Nc1cc2cc[nH]c2[nH]c1=O 95919839 343689632 /nfs/dbraw/zinc/68/96/32/343689632.db2.gz RWSPFVUSYUWIPT-UHFFFAOYSA-N 0 0 149.153 0.438 10 0 in-vitro ACAERN COc1cc2cc[nH]c2[nH]c1=O 95919848 343689803 /nfs/dbraw/zinc/68/98/03/343689803.db2.gz SERHKLNREYIKNT-UHFFFAOYSA-N 0 0 164.164 0.865 10 0 ACAERN Nc1nccc2c(C=O)c[nH]c12 95920084 343690024 /nfs/dbraw/zinc/69/00/24/343690024.db2.gz BLLPYCIOMAKFRH-UHFFFAOYSA-N 0 0 161.164 0.958 10 0 ACAERN O=c1cc[nH]c2[nH]c(CO)cc12 95920078 343690037 /nfs/dbraw/zinc/69/00/37/343690037.db2.gz HIQCUHJKUVLGQY-UHFFFAOYSA-N 0 0 164.164 0.349 10 0 ACAERN Cc1cn2nc(C)c(N)c2[nH]1 95922581 343690138 /nfs/dbraw/zinc/69/01/38/343690138.db2.gz CNTYVAJQFYDZNR-UHFFFAOYSA-N 0 0 150.185 0.861 10 0 ACAERN c1ccc2c(c1)ncn2-n1cnnc1 95923175 343690195 /nfs/dbraw/zinc/69/01/95/343690195.db2.gz RUQQVOLUDPEPIJ-UHFFFAOYSA-N 0 0 185.190 0.939 10 0 ACAERN CC1=CC=CC2=NC(=O)CN12 95923765 343690255 /nfs/dbraw/zinc/69/02/55/343690255.db2.gz OMZUKYSKIQMIAT-UHFFFAOYSA-N 0 0 148.165 0.701 10 0 ACAERN Cc1c[nH]c2c(N)ncnc12 95922418 343690322 /nfs/dbraw/zinc/69/03/22/343690322.db2.gz NPTAAVZWMGMJQN-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN Cc1cccc2c1nc(N)n2N 95922563 343690330 /nfs/dbraw/zinc/69/03/30/343690330.db2.gz NNFHIMRSECPTCL-UHFFFAOYSA-N 0 0 162.196 0.641 10 0 ACAERN CN(C=O)c1cccc(N)c1 95924331 343690669 /nfs/dbraw/zinc/69/06/69/343690669.db2.gz AZVLWSFTJIFKNR-UHFFFAOYSA-N 0 0 150.181 0.861 10 0 ACAERN CC1=CN(C#N)[C@H](N)C=C1 95931669 343690716 /nfs/dbraw/zinc/69/07/16/343690716.db2.gz YEWVEDUZMMSBJV-ZETCQYMHSA-N 0 0 135.170 0.528 10 0 ACAERN C[C@H]1C=CCN(C#N)C1 95930610 343690793 /nfs/dbraw/zinc/69/07/93/343690793.db2.gz YDAUZDGZGSTHOP-ZETCQYMHSA-N 0 0 122.171 0.975 10 0 ACAERN CN(C)[C@H]1CCC=CN1C#N 95930608 343690805 /nfs/dbraw/zinc/69/08/05/343690805.db2.gz RYVFBPLFOHYSLI-MRVPVSSYSA-N 0 0 151.213 0.437 10 0 ACAERN Cc1cc(C(N)=O)nc(C)n1 95932859 343691091 /nfs/dbraw/zinc/69/10/91/343691091.db2.gz GIDQOWFSUAZVNW-UHFFFAOYSA-N 0 0 151.169 0.192 10 0 ACAERN Cc1cc(C(=O)[O-])c(N)[nH+]c1C 95934231 343691258 /nfs/dbraw/zinc/69/12/58/343691258.db2.gz IEPBKEILRNCSPA-UHFFFAOYSA-N 0 0 166.180 0.979 10 0 ACAERN CC1=CN(C#N)[C@@H](N)C=C1 95931670 343691294 /nfs/dbraw/zinc/69/12/94/343691294.db2.gz YEWVEDUZMMSBJV-SSDOTTSWSA-N 0 0 135.170 0.528 10 0 ACAERN Cc1[nH]c2[nH]c(=O)c(O)c(N)c2c1C 95937993 343691537 /nfs/dbraw/zinc/69/15/37/343691537.db2.gz NCEIBAYTHAZAGA-UHFFFAOYSA-N 0 0 193.206 0.761 10 0 ACAERN CCC1=N[C@]2(N)SN2S1 95936302 343691556 /nfs/dbraw/zinc/69/15/56/343691556.db2.gz KIGFZCMVZWCYLY-LRYVRFSDSA-N 0 0 161.255 0.991 10 0 ACAERN CC[C@@H]1SN2SN1[C@@H]2O 95936367 343691577 /nfs/dbraw/zinc/69/15/77/343691577.db2.gz OQJSKZOVDBPJGF-IMJSIDKUSA-N 0 0 164.255 0.841 10 0 ACAERN CC[C@H]1SN2SN1[C@@H]2O 95936366 343691688 /nfs/dbraw/zinc/69/16/88/343691688.db2.gz OQJSKZOVDBPJGF-DMTCNVIQSA-N 0 0 164.255 0.841 10 0 ACAERN CCC1=N[C@@]2(N)SN2S1 95936301 343691690 /nfs/dbraw/zinc/69/16/90/343691690.db2.gz KIGFZCMVZWCYLY-AWGJQOPUSA-N 0 0 161.255 0.991 10 0 ACAERN CC1=CC=C[C@@](C)(O)N1 95935198 343691731 /nfs/dbraw/zinc/69/17/31/343691731.db2.gz ZETWSYZCUAPVED-SSDOTTSWSA-N 0 0 125.171 0.758 10 0 ACAERN CC1=NCN(NN)c2ccsc21 95936380 343691748 /nfs/dbraw/zinc/69/17/48/343691748.db2.gz KNFHIYMKAMGZRD-UHFFFAOYSA-N 0 0 182.252 0.713 10 0 ACAERN Cc1ncc([C@H](C)O)cn1 96102641 343695123 /nfs/dbraw/zinc/69/51/23/343695123.db2.gz SZWHZTOQOWJBIO-YFKPBYRVSA-N 0 0 138.170 0.838 10 0 ACAERN Cc1cccc2c(C(N)=O)[nH]nc12 96306911 343695282 /nfs/dbraw/zinc/69/52/82/343695282.db2.gz CFSCRWMFFJOPAI-UHFFFAOYSA-N 0 0 175.191 0.970 10 0 in-vitro ACAERN Cc1cnc(C2CC2)[nH]c1=O 96311370 343695304 /nfs/dbraw/zinc/69/53/04/343695304.db2.gz SMRHVBWCPQJUEV-UHFFFAOYSA-N 0 0 150.181 0.956 10 0 ACAERN Cn1ncc2cc(N)ccc2c1=O 96304628 343695421 /nfs/dbraw/zinc/69/54/21/343695421.db2.gz WVFVQALCHHEHBH-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN C[C@H](CO)n1cnc2cncnc21 96311339 343695571 /nfs/dbraw/zinc/69/55/71/343695571.db2.gz RQWGBJVBEQGJFZ-ZCFIWIBFSA-N 0 0 178.195 0.380 10 0 ACAERN Cc1ncc(N)c(NC2CC2)n1 96311360 343695600 /nfs/dbraw/zinc/69/56/00/343695600.db2.gz SSHJQSSFPSMUEF-UHFFFAOYSA-N 0 0 164.212 0.942 10 0 ACAERN COc1cnc(OC)c2c1CC(=O)N2 96320747 343695826 /nfs/dbraw/zinc/69/58/26/343695826.db2.gz HPQKWSUDAYGNSL-UHFFFAOYSA-N 0 0 194.190 0.593 10 0 ACAERN O=c1ccc2[nH]cc(F)c2[nH]1 96320858 343695869 /nfs/dbraw/zinc/69/58/69/343695869.db2.gz TZEBHZYKMCBTFV-UHFFFAOYSA-N 0 0 152.128 0.995 10 0 ACAERN CCOC(=O)c1c[nH]c(=O)s1 96321228 343696294 /nfs/dbraw/zinc/69/62/94/343696294.db2.gz UJDSSQTWBMVPBL-UHFFFAOYSA-N 0 0 173.193 0.613 10 0 in-vitro ACAERN O=c1cc2[nH]cc(F)c2c[nH]1 96320897 343696338 /nfs/dbraw/zinc/69/63/38/343696338.db2.gz QPUQYSQZAPXRON-UHFFFAOYSA-N 0 0 152.128 0.995 10 0 ACAERN Nc1cnc2[nH]nc(N)c2c1 96321031 343696415 /nfs/dbraw/zinc/69/64/15/343696415.db2.gz VKSLWDFCXUUMLO-UHFFFAOYSA-N 0 0 149.157 0.122 10 0 ACAERN Cc1c(C(=O)[O-])[nH+]c2cccc(N)n12 96320938 343696432 /nfs/dbraw/zinc/69/64/32/343696432.db2.gz LUYOVWYKHHFGTD-UHFFFAOYSA-N 0 0 191.190 0.923 10 0 ACAERN Nc1c[nH]c2n[nH]c(=O)c-2c1 96321030 343696450 /nfs/dbraw/zinc/69/64/50/343696450.db2.gz VTXJKTAVFGSWSM-UHFFFAOYSA-N 0 0 150.141 0.246 10 0 ACAERN O=c1cc2c(F)c[nH]c2c[nH]1 96320896 343696476 /nfs/dbraw/zinc/69/64/76/343696476.db2.gz VETUSZWFHXWYEW-UHFFFAOYSA-N 0 0 152.128 0.995 10 0 ACAERN O=c1[nH]nc2[nH]cc(F)cc1-2 96321026 343696492 /nfs/dbraw/zinc/69/64/92/343696492.db2.gz ZZANROYSTHVGRO-UHFFFAOYSA-N 0 0 153.116 0.803 10 0 ACAERN Cc1ccc(C)n1C[C@H](O)CO 96379010 343696667 /nfs/dbraw/zinc/69/66/67/343696667.db2.gz ZPUYWJKJTHEMEJ-VIFPVBQESA-N 0 0 169.224 0.458 10 0 ACAERN CC1(C)C(=O)Nc2ccnc(CO)c21 96321400 343696703 /nfs/dbraw/zinc/69/67/03/343696703.db2.gz GPFLXDWOXOVXPV-UHFFFAOYSA-N 0 0 192.218 0.804 10 0 ACAERN C[C@H](O)c1ccc(N)c(N)c1 96328428 343696885 /nfs/dbraw/zinc/69/68/85/343696885.db2.gz NTELPMWFWXWQCF-YFKPBYRVSA-N 0 0 152.197 0.904 10 0 ACAERN NC(=O)[C@@H]1CCc2cc(O)ccc21 96347101 343696895 /nfs/dbraw/zinc/69/68/95/343696895.db2.gz UILCZEVCIBHRMH-SECBINFHSA-N 0 0 177.203 0.907 10 0 ACAERN Cc1ccc(C)n1C[C@@H](O)CO 96379011 343696896 /nfs/dbraw/zinc/69/68/96/343696896.db2.gz ZPUYWJKJTHEMEJ-SECBINFHSA-N 0 0 169.224 0.458 10 0 ACAERN CC(C)[C@H]1NCC(=O)N1C 96578167 343699835 /nfs/dbraw/zinc/69/98/35/343699835.db2.gz VDKAJTLOEKRTBS-ZETCQYMHSA-N 0 0 142.202 0.030 10 0 ACAERN CC(C)[C@@H]1NCC(=O)N1C 96578166 343699862 /nfs/dbraw/zinc/69/98/62/343699862.db2.gz VDKAJTLOEKRTBS-SSDOTTSWSA-N 0 0 142.202 0.030 10 0 ACAERN CCC(CC)CNS(C)(=O)=O 96698541 343700194 /nfs/dbraw/zinc/70/01/94/343700194.db2.gz FDWTUTMTMFIVTQ-UHFFFAOYSA-N 0 0 179.285 0.972 10 0 ACAERN CC(=O)NCc1c(C)cc(C)[nH]c1=O 96757481 343700740 /nfs/dbraw/zinc/70/07/40/343700740.db2.gz MLZMTDYIUPKUEG-UHFFFAOYSA-N 0 0 194.234 0.628 10 0 ACAERN CC[C@@H](NN)c1cnccn1 97501256 343701704 /nfs/dbraw/zinc/70/17/04/343701704.db2.gz QVIJZJWKIKQIGG-ZCFIWIBFSA-N 0 0 152.201 0.391 10 0 ACAERN NN[C@H](c1ccccn1)C1CC1 97485653 343701746 /nfs/dbraw/zinc/70/17/46/343701746.db2.gz IUXMJUVXIJBFPZ-VIFPVBQESA-N 0 0 163.224 0.996 10 0 ACAERN CC[C@@H](NN)c1ncccn1 97502805 343701844 /nfs/dbraw/zinc/70/18/44/343701844.db2.gz ULHDVVSCEUUQHS-ZCFIWIBFSA-N 0 0 152.201 0.391 10 0 ACAERN CC[C@H](NN)c1ncccn1 97502804 343701853 /nfs/dbraw/zinc/70/18/53/343701853.db2.gz ULHDVVSCEUUQHS-LURJTMIESA-N 0 0 152.201 0.391 10 0 ACAERN CC[C@H](NN)c1cnccn1 97501255 343702088 /nfs/dbraw/zinc/70/20/88/343702088.db2.gz QVIJZJWKIKQIGG-LURJTMIESA-N 0 0 152.201 0.391 10 0 ACAERN CC[C@H](NN)c1ccccn1 97485762 343702180 /nfs/dbraw/zinc/70/21/80/343702180.db2.gz XMVNNWBNRZIUCL-ZETCQYMHSA-N 0 0 151.213 0.996 10 0 ACAERN CC[C@@H](NN)c1ccccn1 97485763 343702184 /nfs/dbraw/zinc/70/21/84/343702184.db2.gz XMVNNWBNRZIUCL-SSDOTTSWSA-N 0 0 151.213 0.996 10 0 ACAERN CC[C@H](NN)c1ccn(C)n1 97542017 343702424 /nfs/dbraw/zinc/70/24/24/343702424.db2.gz ADOWNOZHSAJUKG-LURJTMIESA-N 0 0 154.217 0.335 10 0 ACAERN NN[C@@H](C1CC1)[C@@H]1CCCOC1 97554694 343702434 /nfs/dbraw/zinc/70/24/34/343702434.db2.gz QDVZERRGKCOSJR-BDAKNGLRSA-N 0 0 170.256 0.655 10 0 ACAERN CC[C@@H](NN)[C@H]1CCCOC1 97555034 343702438 /nfs/dbraw/zinc/70/24/38/343702438.db2.gz XSACTKVYQBSHFX-JGVFFNPUSA-N 0 0 158.245 0.655 10 0 ACAERN NN[C@@H](C1CC1)[C@H]1CCCOC1 97554692 343702527 /nfs/dbraw/zinc/70/25/27/343702527.db2.gz QDVZERRGKCOSJR-IUCAKERBSA-N 0 0 170.256 0.655 10 0 ACAERN CC[C@H](NN)[C@H]1C[C@@H]1C 97564484 343702453 /nfs/dbraw/zinc/70/24/53/343702453.db2.gz LQQWEKZXQBYRCQ-ACZMJKKPSA-N 0 0 128.219 0.884 10 0 ACAERN CC[C@@H](NN)[C@H]1CCCO1 97542282 343702463 /nfs/dbraw/zinc/70/24/63/343702463.db2.gz YYUMXGCHBBIFKV-RNFRBKRXSA-N 0 0 144.218 0.407 10 0 ACAERN CC[C@H](NN)[C@@H]1CCCO1 97542279 343702521 /nfs/dbraw/zinc/70/25/21/343702521.db2.gz YYUMXGCHBBIFKV-BQBZGAKWSA-N 0 0 144.218 0.407 10 0 ACAERN CC[C@H](NN)c1ccncn1 97534679 343702522 /nfs/dbraw/zinc/70/25/22/343702522.db2.gz RDVJVXSAQIKPPO-LURJTMIESA-N 0 0 152.201 0.391 10 0 ACAERN NN[C@H](C1CC1)[C@@H]1CCCOC1 97554689 343702525 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Cc1nccnc1[C@H](C)O 114304438 343762812 /nfs/dbraw/zinc/76/28/12/343762812.db2.gz LQNZJYJVXCFOJI-LURJTMIESA-N 0 0 138.170 0.838 10 0 ACAERN O=C1CNCc2ccc(F)cc2N1 114592662 343763364 /nfs/dbraw/zinc/76/33/64/343763364.db2.gz CBPNUSNXXAJSRZ-UHFFFAOYSA-N 0 0 180.182 0.867 10 0 ACAERN O=C(CO)N1CCC[C@@H]1C(F)(F)F 114581516 343763531 /nfs/dbraw/zinc/76/35/31/343763531.db2.gz NLWICSZRQAVUQM-RXMQYKEDSA-N 0 0 197.156 0.532 10 0 ACAERN CCn1ccc2c1C(=O)NCC2 114611495 343763684 /nfs/dbraw/zinc/76/36/84/343763684.db2.gz CWVQGSIZOIPOIT-UHFFFAOYSA-N 0 0 164.208 0.794 10 0 ACAERN CCN(C#N)CCn1ccnc1C 114638389 343763568 /nfs/dbraw/zinc/76/35/68/343763568.db2.gz NNALBKIZAULTFX-UHFFFAOYSA-N 0 0 178.239 0.995 10 0 ACAERN Cc1cc(=O)ccn1C 114601110 343763652 /nfs/dbraw/zinc/76/36/52/343763652.db2.gz KHHWWVUYCPMGEL-UHFFFAOYSA-N 0 0 123.155 0.694 10 0 ACAERN CC(=O)Nc1scc(C)[n+]1[O-] 114657242 343763862 /nfs/dbraw/zinc/76/38/62/343763862.db2.gz QIJVKPLTRSEESB-UHFFFAOYSA-N 0 0 172.209 0.648 10 0 ACAERN CNC(=O)c1cc(C)[nH]c(=O)c1 114773995 343764240 /nfs/dbraw/zinc/76/42/40/343764240.db2.gz BDOQNSALSDTRFB-UHFFFAOYSA-N 0 0 166.180 0.455 10 0 ACAERN CCNc1cnc(C(=O)OC)cn1 114768903 343764461 /nfs/dbraw/zinc/76/44/61/343764461.db2.gz VDEHMZPNXOMKNG-UHFFFAOYSA-N 0 0 181.195 0.695 10 0 ACAERN CC1(C)Cn2c(nc(O)cc2=O)N1 114869157 343764750 /nfs/dbraw/zinc/76/47/50/343764750.db2.gz LCLSCBDBHJAQGF-UHFFFAOYSA-N 0 0 181.195 0.153 10 0 ACAERN CC1CN(S(=O)(=O)C2CC2)C1 114894643 343765024 /nfs/dbraw/zinc/76/50/24/343765024.db2.gz KKCWVUUXVIZRKK-UHFFFAOYSA-N 0 0 175.253 0.430 10 0 ACAERN NC(=O)Cc1ccc(Cl)cn1 114870620 343765041 /nfs/dbraw/zinc/76/50/41/343765041.db2.gz CRBRKSBTPSXXGY-UHFFFAOYSA-N 0 0 170.599 0.763 10 0 ACAERN CNN1CCN(c2ccccc2)CC1 115057566 343765622 /nfs/dbraw/zinc/76/56/22/343765622.db2.gz GZYGRRYEOYVTLW-UHFFFAOYSA-N 0 0 191.278 0.943 10 0 ACAERN OC[C@H]1COc2cccc(F)c2O1 115050623 343765687 /nfs/dbraw/zinc/76/56/87/343765687.db2.gz XCEWPVHFPPXOSA-LURJTMIESA-N 0 0 184.166 0.958 10 0 ACAERN COC(=O)c1c(OC)ccc(N)c1N 115163251 343765900 /nfs/dbraw/zinc/76/59/00/343765900.db2.gz SROXWJKXEWBBPM-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN CCC(=O)[C@@](O)(CC)C(C)=O 115106484 343766027 /nfs/dbraw/zinc/76/60/27/343766027.db2.gz ARDHUNBGNCKXIZ-MRVPVSSYSA-N 0 0 158.197 0.696 10 0 ACAERN CC(=O)OC1(N=O)CCOCC1 115266949 343766245 /nfs/dbraw/zinc/76/62/45/343766245.db2.gz YZIIYDVNUPVASV-UHFFFAOYSA-N 0 0 173.168 0.823 10 0 ACAERN CCOC(=O)C[C@@H]1C(=O)C=C[C@H]1O 115313745 343766458 /nfs/dbraw/zinc/76/64/58/343766458.db2.gz QNPSWOPADSDETG-NKWVEPMBSA-N 0 0 184.191 0.056 10 0 ACAERN CCc1cc2nnc(N)n2nc1Cl 115443510 343766622 /nfs/dbraw/zinc/76/66/22/343766622.db2.gz HBRRYYPFVKLBTN-UHFFFAOYSA-N 0 0 197.629 0.922 10 0 ACAERN CCOC(=O)C[C@H]1C(=O)C=C[C@@H]1O 115313740 343766689 /nfs/dbraw/zinc/76/66/89/343766689.db2.gz QNPSWOPADSDETG-RQJHMYQMSA-N 0 0 184.191 0.056 10 0 ACAERN CCOC(=O)C(C)=C(C)N 115331573 343766694 /nfs/dbraw/zinc/76/66/94/343766694.db2.gz AHHWYDQKFSHGNI-AATRIKPKSA-N 0 0 143.186 0.802 10 0 in-vitro ACAERN CCOc1cc(CO)nnc1OCC 115382774 343766706 /nfs/dbraw/zinc/76/67/06/343766706.db2.gz PBBHKRQNKYBRAA-UHFFFAOYSA-N 0 0 198.222 0.766 10 0 ACAERN CCOC(=O)C[C@H]1C(=O)C=C[C@H]1O 115313743 343766730 /nfs/dbraw/zinc/76/67/30/343766730.db2.gz QNPSWOPADSDETG-RNFRBKRXSA-N 0 0 184.191 0.056 10 0 ACAERN CCOC(=O)C[C@@H]1C(=O)C=C[C@@H]1O 115313741 343766775 /nfs/dbraw/zinc/76/67/75/343766775.db2.gz QNPSWOPADSDETG-BQBZGAKWSA-N 0 0 184.191 0.056 10 0 ACAERN CCOc1cc(N)nnc1OCC 115446292 343767012 /nfs/dbraw/zinc/76/70/12/343767012.db2.gz YBUHESDGMYPBEY-UHFFFAOYSA-N 0 0 183.211 0.856 10 0 ACAERN CS(=O)(=O)Cc1cccnc1 115714040 343767071 /nfs/dbraw/zinc/76/70/71/343767071.db2.gz SSPNYULVEKBFNA-UHFFFAOYSA-N 0 0 171.221 0.626 10 0 ACAERN C[NH+](C)Cc1cccc(C(=O)[O-])n1 115668561 343767193 /nfs/dbraw/zinc/76/71/93/343767193.db2.gz AIZDPBCJXOZVBK-UHFFFAOYSA-N 0 0 180.207 0.841 10 0 ACAERN CCn1nc(CCO)cc1N 115769201 343767585 /nfs/dbraw/zinc/76/75/85/343767585.db2.gz PXCJDTHWOGIZTQ-UHFFFAOYSA-N 0 0 155.201 0.020 10 0 ACAERN CCOC(=O)c1cc(C(C)=O)n(C)n1 115832550 343767950 /nfs/dbraw/zinc/76/79/50/343767950.db2.gz QQZAXRZJBSRJBA-UHFFFAOYSA-N 0 0 196.206 0.799 10 0 ACAERN Nc1nc(Br)ncc1O 115885650 343767958 /nfs/dbraw/zinc/76/79/58/343767958.db2.gz GOYQSQXNYNLFGS-UHFFFAOYSA-N 0 0 190.000 0.527 10 0 ACAERN CCCN(C)C(=O)CCOC 116008576 343767964 /nfs/dbraw/zinc/76/79/64/343767964.db2.gz FYMNBZKASFMTLE-UHFFFAOYSA-N 0 0 159.229 0.891 10 0 ACAERN COC(=O)Cc1ccc(CO)s1 116165688 343768233 /nfs/dbraw/zinc/76/82/33/343768233.db2.gz SFYLGXSQSUNDBW-UHFFFAOYSA-N 0 0 186.232 0.956 10 0 ACAERN COCOC/C=C\COCOC 116116727 343768281 /nfs/dbraw/zinc/76/82/81/343768281.db2.gz CIRVPBPYQAXQFD-ARJAWSKDSA-N 0 0 176.212 0.784 10 0 ACAERN Nc1cccc2c1C[C@@H](O)CN2 116210364 343768295 /nfs/dbraw/zinc/76/82/95/343768295.db2.gz XXPMAVIICUMXOM-ZCFIWIBFSA-N 0 0 164.208 0.598 10 0 ACAERN Nc1cccc2c1C[C@H](O)CN2 116210366 343768302 /nfs/dbraw/zinc/76/83/02/343768302.db2.gz XXPMAVIICUMXOM-LURJTMIESA-N 0 0 164.208 0.598 10 0 ACAERN CCn1nnc(C)c1C(=O)OC 116107718 343768552 /nfs/dbraw/zinc/76/85/52/343768552.db2.gz WNTJPJLGEDBCQO-UHFFFAOYSA-N 0 0 169.184 0.393 10 0 ACAERN Cc1nn(C(C)C)c(=O)[nH]1 116314158 343768974 /nfs/dbraw/zinc/76/89/74/343768974.db2.gz LEWKFFUYRKWKLV-UHFFFAOYSA-N 0 0 141.174 0.461 10 0 in-vitro ACAERN CNc1ccnc2ncnn12 116465242 343769595 /nfs/dbraw/zinc/76/95/95/343769595.db2.gz TZMRHQYYNAAOAI-UHFFFAOYSA-N 0 0 149.157 0.166 10 0 ACAERN CC[C@H]1CN(C2CCC2)C(=O)CN1 116586498 343769965 /nfs/dbraw/zinc/76/99/65/343769965.db2.gz RRMPOYDCDUQDFY-QMMMGPOBSA-N 0 0 182.267 0.749 10 0 ACAERN CC1CC(N2CCNCC2=O)C1 116588818 343769996 /nfs/dbraw/zinc/76/99/96/343769996.db2.gz HYMCQECWNAYUEW-UHFFFAOYSA-N 0 0 168.240 0.217 10 0 ACAERN O=C1CNCCN1C1CC=CC1 116587263 343770021 /nfs/dbraw/zinc/77/00/21/343770021.db2.gz QGXKALHTNZXTAH-UHFFFAOYSA-N 0 0 166.224 0.137 10 0 ACAERN Cn1[nH]c(=O)c2c(N)cccc21 116664726 343770057 /nfs/dbraw/zinc/77/00/57/343770057.db2.gz GLVSQLHGXDWOJF-UHFFFAOYSA-N 0 0 163.180 0.449 10 0 ACAERN C[C@H]1NCCN(c2nccs2)C1=O 116586153 343770063 /nfs/dbraw/zinc/77/00/63/343770063.db2.gz UNNWPKAOMLZPCD-ZCFIWIBFSA-N 0 0 197.263 0.468 10 0 ACAERN Cc1cc(N2CCNCC2=O)cs1 116586867 343770194 /nfs/dbraw/zinc/77/01/94/343770194.db2.gz UHPCNPQANCOYSI-UHFFFAOYSA-N 0 0 196.275 0.993 10 0 ACAERN O=C1CNCCN1c1ccc(O)cc1 116587389 343770261 /nfs/dbraw/zinc/77/02/61/343770261.db2.gz LRNSKMIXUASWPQ-UHFFFAOYSA-N 0 0 192.218 0.328 10 0 ACAERN C[C@@H]1CN(C2CCC2)C(=O)CN1 116585841 343770271 /nfs/dbraw/zinc/77/02/71/343770271.db2.gz DNLSNORHZUDXNA-SSDOTTSWSA-N 0 0 168.240 0.359 10 0 ACAERN Cc1ccc(N2CCNCC2=O)s1 116588090 343770277 /nfs/dbraw/zinc/77/02/77/343770277.db2.gz IZDSKDWRUSEZSF-UHFFFAOYSA-N 0 0 196.275 0.993 10 0 ACAERN CC[C@@H]1CN(C2CCC2)C(=O)CN1 116586495 343770309 /nfs/dbraw/zinc/77/03/09/343770309.db2.gz RRMPOYDCDUQDFY-MRVPVSSYSA-N 0 0 182.267 0.749 10 0 ACAERN C[C@@H]1NCCN(c2nccs2)C1=O 116586151 343770344 /nfs/dbraw/zinc/77/03/44/343770344.db2.gz UNNWPKAOMLZPCD-LURJTMIESA-N 0 0 197.263 0.468 10 0 ACAERN C[C@H]1CN(C2CCC2)C(=O)CN1 116585844 343770356 /nfs/dbraw/zinc/77/03/56/343770356.db2.gz DNLSNORHZUDXNA-ZETCQYMHSA-N 0 0 168.240 0.359 10 0 ACAERN O=C1CNCCN1c1cscn1 116586059 343770366 /nfs/dbraw/zinc/77/03/66/343770366.db2.gz KMHSMOSTHLEAOS-UHFFFAOYSA-N 0 0 183.236 0.079 10 0 ACAERN CC(=O)Nc1ccc(C(N)=O)nc1 116853372 343770579 /nfs/dbraw/zinc/77/05/79/343770579.db2.gz HXVWYGDJYKBAIO-UHFFFAOYSA-N 0 0 179.179 0.139 10 0 ACAERN CCCCOCC(=O)N(C)C 116825992 343770868 /nfs/dbraw/zinc/77/08/68/343770868.db2.gz AKETTWUDLBCMKE-UHFFFAOYSA-N 0 0 159.229 0.891 10 0 ACAERN CCOC(=O)c1ccc(CO)nn1 116760241 343770881 /nfs/dbraw/zinc/77/08/81/343770881.db2.gz RAAFTJJISHUISS-UHFFFAOYSA-N 0 0 182.179 0.146 10 0 ACAERN CN(N)C(=S)c1ccncc1 116747587 343770886 /nfs/dbraw/zinc/77/08/86/343770886.db2.gz WKGIEOQXLNZOLT-UHFFFAOYSA-N 0 0 167.237 0.563 10 0 ACAERN COC(=O)C1=C(O)CC(C)(C)OC1 116883581 343771381 /nfs/dbraw/zinc/77/13/81/343771381.db2.gz ILFIEQWBJKQSSX-LURJTMIESA-N 0 0 186.207 0.544 10 0 ACAERN CC1(O)CCC(CO)CC1 116884548 343771567 /nfs/dbraw/zinc/77/15/67/343771567.db2.gz VPONKVTVYYAINJ-UHFFFAOYSA-N 0 0 144.214 0.920 10 0 ACAERN COC(=O)C1=C(O)CC(C)(C)OC1 116883579 343771659 /nfs/dbraw/zinc/77/16/59/343771659.db2.gz ILFIEQWBJKQSSX-ZCFIWIBFSA-N 0 0 186.207 0.544 10 0 ACAERN O=C1NCC2(CCC(CO)CC2)O1 116884451 343771698 /nfs/dbraw/zinc/77/16/98/343771698.db2.gz KIPVKUPRQICKJN-UHFFFAOYSA-N 0 0 185.223 0.648 10 0 ACAERN CCC(CC)OC[C@@H](O)CO 117268306 343772448 /nfs/dbraw/zinc/77/24/48/343772448.db2.gz BMMOTZVPJMIVRL-ZETCQYMHSA-N 0 0 162.229 0.545 10 0 ACAERN CCC(CC)OC[C@H](O)CO 117268309 343772210 /nfs/dbraw/zinc/77/22/10/343772210.db2.gz BMMOTZVPJMIVRL-SSDOTTSWSA-N 0 0 162.229 0.545 10 0 ACAERN COC(=O)CCC1=NCCO1 117209588 343772401 /nfs/dbraw/zinc/77/24/01/343772401.db2.gz NIRYAMUQLIEZLP-UHFFFAOYSA-N 0 0 157.169 0.368 10 0 ACAERN COC(=O)c1ccnc(OC(C)=O)c1 117088097 343772424 /nfs/dbraw/zinc/77/24/24/343772424.db2.gz NITIJVKCPZBFLO-UHFFFAOYSA-N 0 0 195.174 0.794 10 0 ACAERN C1C[C@H]2CON=C2CO1 117576328 343772613 /nfs/dbraw/zinc/77/26/13/343772613.db2.gz OCRDHHHXRXZFKP-YFKPBYRVSA-N 0 0 127.143 0.409 10 0 ACAERN C1C[C@@H]2CON=C2CO1 117576331 343772801 /nfs/dbraw/zinc/77/28/01/343772801.db2.gz OCRDHHHXRXZFKP-RXMQYKEDSA-N 0 0 127.143 0.409 10 0 ACAERN Nc1nnccc1Cl 117451708 343772804 /nfs/dbraw/zinc/77/28/04/343772804.db2.gz RELPZPBENPTIEZ-UHFFFAOYSA-N 0 0 129.550 0.712 10 0 ACAERN CCOC(=O)CCCCO[N+](=O)[O-] 117776378 343773191 /nfs/dbraw/zinc/77/31/91/343773191.db2.gz NSVHISOVJLZBCD-UHFFFAOYSA-N 0 0 191.183 0.928 10 0 ACAERN CC(C)(C)C(=O)N[C@H]1CCNC1=O 117721545 343773246 /nfs/dbraw/zinc/77/32/46/343773246.db2.gz MLXSBMUMUQWTQK-LURJTMIESA-N 0 0 184.239 0.037 10 0 ACAERN Cn1c(=O)n(C)c2cscc21 117701959 343773326 /nfs/dbraw/zinc/77/33/26/343773326.db2.gz GWMOFJPKNOSLAJ-UHFFFAOYSA-N 0 0 168.221 0.939 10 0 ACAERN CCOC(=O)CC(=O)OC(C)C 117691759 343773536 /nfs/dbraw/zinc/77/35/36/343773536.db2.gz BMTLZBIQBJFMQR-UHFFFAOYSA-N 0 0 174.196 0.891 10 0 ACAERN COc1ccc2c(c1)CNCC(=O)N2 117919449 343773995 /nfs/dbraw/zinc/77/39/95/343773995.db2.gz IFJMMCQVGGZLEC-UHFFFAOYSA-N 0 0 192.218 0.737 10 0 ACAERN Fc1nc(F)nc(Cl)n1 117875794 343774003 /nfs/dbraw/zinc/77/40/03/343774003.db2.gz FRFFMRSDNZVIEO-UHFFFAOYSA-N 0 0 151.503 0.803 10 0 ACAERN CNC(=O)C1(C)CCOCC1 117903177 343774115 /nfs/dbraw/zinc/77/41/15/343774115.db2.gz CUYRPHFAZLETIY-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]1C1CCOCC1 118092494 343774227 /nfs/dbraw/zinc/77/42/27/343774227.db2.gz SLYZOASEQHTYMC-MRVPVSSYSA-N 0 0 185.223 0.324 10 0 ACAERN COCc1cc(N)ncc1F 118071838 343774236 /nfs/dbraw/zinc/77/42/36/343774236.db2.gz JPWGBDZISWMTJE-UHFFFAOYSA-N 0 0 156.160 0.949 10 0 ACAERN [NH3+]C[C@H]1CCCC[C@@H]1NC(=O)[O-] 118098384 343774265 /nfs/dbraw/zinc/77/42/65/343774265.db2.gz QNQUHLMOZMVGFN-RQJHMYQMSA-N 0 0 172.228 0.772 10 0 ACAERN [NH3+]C[C@@H]1CCCC[C@H]1NC(=O)[O-] 118098385 343774366 /nfs/dbraw/zinc/77/43/66/343774366.db2.gz QNQUHLMOZMVGFN-NKWVEPMBSA-N 0 0 172.228 0.772 10 0 ACAERN NC(=O)CC(=O)NCc1ccccc1 118050704 343774479 /nfs/dbraw/zinc/77/44/79/343774479.db2.gz YGAPUPZYQQFWFJ-UHFFFAOYSA-N 0 0 192.218 0.178 10 0 ACAERN [NH3+]C[C@@H]1CCCC[C@@H]1NC(=O)[O-] 118098381 343774492 /nfs/dbraw/zinc/77/44/92/343774492.db2.gz QNQUHLMOZMVGFN-BQBZGAKWSA-N 0 0 172.228 0.772 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+]1C1CCOCC1 118092486 343774494 /nfs/dbraw/zinc/77/44/94/343774494.db2.gz SLYZOASEQHTYMC-QMMMGPOBSA-N 0 0 185.223 0.324 10 0 ACAERN COCc1nc(C)ncc1O 118071387 343774502 /nfs/dbraw/zinc/77/45/02/343774502.db2.gz QHXGMSVDOCRMSA-UHFFFAOYSA-N 0 0 154.169 0.637 10 0 ACAERN [NH3+]C[C@H]1CCCC[C@H]1NC(=O)[O-] 118098387 343774521 /nfs/dbraw/zinc/77/45/21/343774521.db2.gz QNQUHLMOZMVGFN-RNFRBKRXSA-N 0 0 172.228 0.772 10 0 ACAERN COCn1c(C)nc(C)c(O)c1=O 118074236 343774545 /nfs/dbraw/zinc/77/45/45/343774545.db2.gz FGWCGEWUNKJYMG-UHFFFAOYSA-N 0 0 184.195 0.170 10 0 ACAERN COc1cc(N)ncc1F 118074742 343774589 /nfs/dbraw/zinc/77/45/89/343774589.db2.gz GWXFNRKIHIPODB-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN COCCc1nc(C)ncc1O 118073436 343774613 /nfs/dbraw/zinc/77/46/13/343774613.db2.gz WULGROLAWQQALM-UHFFFAOYSA-N 0 0 168.196 0.680 10 0 ACAERN COCc1cc(N)cnc1F 118071404 343774625 /nfs/dbraw/zinc/77/46/25/343774625.db2.gz LWYGIDRGPNUTML-UHFFFAOYSA-N 0 0 156.160 0.949 10 0 ACAERN NC(=O)[C@H]1CCN(c2ccccc2)C1 118246816 343774741 /nfs/dbraw/zinc/77/47/41/343774741.db2.gz AVWZNXWQQCLTLU-VIFPVBQESA-N 0 0 190.246 0.998 10 0 ACAERN NC(=O)[C@@H]1CCN(c2ccccc2)C1 118246814 343774797 /nfs/dbraw/zinc/77/47/97/343774797.db2.gz AVWZNXWQQCLTLU-SECBINFHSA-N 0 0 190.246 0.998 10 0 ACAERN COC(=O)c1nc(C2CC2)cnc1N 118193124 343774843 /nfs/dbraw/zinc/77/48/43/343774843.db2.gz LMCJMXAMNVRKHV-UHFFFAOYSA-N 0 0 193.206 0.723 10 0 ACAERN CC(=O)OC/C=C/CO 118209199 343774937 /nfs/dbraw/zinc/77/49/37/343774937.db2.gz MIKNOVPHRJOEBB-NSCUHMNNSA-N 0 0 130.143 0.098 10 0 ACAERN CCC(CC)(CO)C(=O)OC 118290121 343775015 /nfs/dbraw/zinc/77/50/15/343775015.db2.gz GVFAQCAIOGNQDD-UHFFFAOYSA-N 0 0 160.213 0.958 10 0 ACAERN CCN1CCC(O)(O)C(F)(F)C1 118360554 343775356 /nfs/dbraw/zinc/77/53/56/343775356.db2.gz OLLOEOZEMDVQOI-UHFFFAOYSA-N 0 0 181.182 0.028 10 0 ACAERN COC(=O)/C=C\c1cncn1C 118330730 343775472 /nfs/dbraw/zinc/77/54/72/343775472.db2.gz FKJVYIOTRBELHH-ARJAWSKDSA-N 0 0 166.180 0.606 10 0 ACAERN Cc1nnc(N2CCC(=O)CC2)o1 118499336 343775480 /nfs/dbraw/zinc/77/54/80/343775480.db2.gz UACURMRAVGLWCF-UHFFFAOYSA-N 0 0 181.195 0.547 10 0 ACAERN CON=C(N)c1cccc(C)n1 118401583 343775499 /nfs/dbraw/zinc/77/54/99/343775499.db2.gz HRUDVLBINDTMDS-UHFFFAOYSA-N 0 0 165.196 0.866 10 0 ACAERN COC(=O)[C@H](C(N)=O)c1ccccc1 118361761 343775594 /nfs/dbraw/zinc/77/55/94/343775594.db2.gz JCKUPQHTQFBNPK-QMMMGPOBSA-N 0 0 193.202 0.429 10 0 ACAERN CC(C)[C@H]1OCCN1C[C@@H](C)O 118374342 343775698 /nfs/dbraw/zinc/77/56/98/343775698.db2.gz UTULFFSFLUHNFE-RKDXNWHRSA-N 0 0 173.256 0.682 10 0 ACAERN CN(C)/C=C1/C(=O)Nc2ncccc21 118677006 343775912 /nfs/dbraw/zinc/77/59/12/343775912.db2.gz NHYUNQXGXRCEBL-SOFGYWHQSA-N 0 0 189.218 0.936 10 0 ACAERN Cn1cnc2cc(C(N)=O)cnc21 118595071 343776098 /nfs/dbraw/zinc/77/60/98/343776098.db2.gz HPKLILWTKSMHLS-UHFFFAOYSA-N 0 0 176.179 0.067 10 0 ACAERN O=C([O-])[C@@H]1C[N@H+](CCC2=CC2)CCO1 118693335 343776206 /nfs/dbraw/zinc/77/62/06/343776206.db2.gz DHCHEEHOJRITPS-VIFPVBQESA-N 0 0 197.234 0.492 10 0 ACAERN CCC(=O)C(=O)N(C)C 118634476 343776231 /nfs/dbraw/zinc/77/62/31/343776231.db2.gz UXUFOVROWNTDDP-UHFFFAOYSA-N 0 0 129.159 0.054 10 0 ACAERN O=C([O-])[C@H]1C[N@H+](CCC2=CC2)CCO1 118693337 343776257 /nfs/dbraw/zinc/77/62/57/343776257.db2.gz DHCHEEHOJRITPS-SECBINFHSA-N 0 0 197.234 0.492 10 0 ACAERN COC(=O)[C@@H]1CCCCN1CCO 118682912 343776275 /nfs/dbraw/zinc/77/62/75/343776275.db2.gz GMQAWXMSUWAYLQ-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@H](O)[C@H]1OC1(C)C 118659165 343776288 /nfs/dbraw/zinc/77/62/88/343776288.db2.gz YSDUPQNXIOJZPX-CRCLSJGQSA-N 0 0 116.160 0.545 10 0 ACAERN CCCCC(=O)CC(=O)NC 118833927 343776629 /nfs/dbraw/zinc/77/66/29/343776629.db2.gz YXOVUJYUNZUQFZ-UHFFFAOYSA-N 0 0 157.213 0.882 10 0 ACAERN CC(=O)CC(=O)N1CCC1 118847755 343776594 /nfs/dbraw/zinc/77/65/94/343776594.db2.gz FXUALHRYFUWFRK-UHFFFAOYSA-N 0 0 141.170 0.198 10 0 ACAERN CC(=O)N[C@H]1CCC[C@H](C(N)=O)C1 118742145 343776714 /nfs/dbraw/zinc/77/67/14/343776714.db2.gz CPNYVNAXBYKIPF-YUMQZZPRSA-N 0 0 184.239 0.167 10 0 ACAERN CC(=O)CC(=O)NCCCCCO 118847032 343776716 /nfs/dbraw/zinc/77/67/16/343776716.db2.gz HEBKIWUJDDTIMO-UHFFFAOYSA-N 0 0 187.239 0.244 10 0 ACAERN CC(=O)N[C@H]1CCC[C@@H](C(N)=O)C1 118742157 343776725 /nfs/dbraw/zinc/77/67/25/343776725.db2.gz CPNYVNAXBYKIPF-SFYZADRCSA-N 0 0 184.239 0.167 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1 118742150 343776742 /nfs/dbraw/zinc/77/67/42/343776742.db2.gz CPNYVNAXBYKIPF-HTQZYQBOSA-N 0 0 184.239 0.167 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@H](C(N)=O)C1 118742154 343776750 /nfs/dbraw/zinc/77/67/50/343776750.db2.gz CPNYVNAXBYKIPF-JGVFFNPUSA-N 0 0 184.239 0.167 10 0 ACAERN NC(=O)c1ccnc2cccnc12 118842147 343776769 /nfs/dbraw/zinc/77/67/69/343776769.db2.gz LPMTUBLYMIHEBD-UHFFFAOYSA-N 0 0 173.175 0.729 10 0 ACAERN NC(=O)c1ccnc2ncccc12 118842149 343776872 /nfs/dbraw/zinc/77/68/72/343776872.db2.gz WUIZDLDPWDSAKD-UHFFFAOYSA-N 0 0 173.175 0.729 10 0 ACAERN NN1C(=O)OC[C@@H]1Cc1ccccc1 118839595 343776927 /nfs/dbraw/zinc/77/69/27/343776927.db2.gz VGOMGOOWGTZCRK-VIFPVBQESA-N 0 0 192.218 0.924 10 0 ACAERN C[C@H](Nc1cccnn1)[C@@H](C)CO 122026925 343777398 /nfs/dbraw/zinc/77/73/98/343777398.db2.gz WVCYYDAYIDRXOH-YUMQZZPRSA-N 0 0 181.239 0.905 10 0 ACAERN OC1(CNc2cccnn2)CCC1 122025663 343777328 /nfs/dbraw/zinc/77/73/28/343777328.db2.gz ZHPOJKPSTQGKIS-UHFFFAOYSA-N 0 0 179.223 0.804 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1cccnn1 122027141 343777384 /nfs/dbraw/zinc/77/73/84/343777384.db2.gz WVCYYDAYIDRXOH-SFYZADRCSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1cccnn1 122026675 343777486 /nfs/dbraw/zinc/77/74/86/343777486.db2.gz WVCYYDAYIDRXOH-HTQZYQBOSA-N 0 0 181.239 0.905 10 0 ACAERN C=CN(C=O)CCCN(C=C)C=O 118890800 343777495 /nfs/dbraw/zinc/77/74/95/343777495.db2.gz FWLJEEBWKNAKOK-UHFFFAOYSA-N 0 0 182.223 0.580 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1cccnn1 122026438 343777531 /nfs/dbraw/zinc/77/75/31/343777531.db2.gz WVCYYDAYIDRXOH-JGVFFNPUSA-N 0 0 181.239 0.905 10 0 ACAERN Cn1ccnc1C(=O)c1cncnc1 122221664 343778866 /nfs/dbraw/zinc/77/88/66/343778866.db2.gz PDUXHRLHXCZXEM-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN CNC(=O)N1CCS[C@@H](C)C1 122547063 343779985 /nfs/dbraw/zinc/77/99/85/343779985.db2.gz PHMORGVICPDIDF-LURJTMIESA-N 0 0 174.269 0.763 10 0 ACAERN CN(CCCCO)CC(F)F 122506006 343779922 /nfs/dbraw/zinc/77/99/22/343779922.db2.gz BKRWWLGVXFFWGX-UHFFFAOYSA-N 0 0 167.199 0.956 10 0 ACAERN C[C@H]1CN(S(C)(=O)=O)CCS1 122526105 343779990 /nfs/dbraw/zinc/77/99/90/343779990.db2.gz UWPOYZGBWOYIII-LURJTMIESA-N 0 0 195.309 0.383 10 0 ACAERN CC(C)NC(=O)NCc1nccn1C 122430259 343780081 /nfs/dbraw/zinc/78/00/81/343780081.db2.gz XLPCARUSVLXMHM-UHFFFAOYSA-N 0 0 196.254 0.628 10 0 ACAERN CCCNC(=O)N[C@@H]1CCCOC1 122777021 343781074 /nfs/dbraw/zinc/78/10/74/343781074.db2.gz UEQKYSNEALATHL-MRVPVSSYSA-N 0 0 186.255 0.875 10 0 ACAERN CC(C)NC(=O)N(C)[C@@H]1CCOC1 122815950 343781216 /nfs/dbraw/zinc/78/12/16/343781216.db2.gz RMSKZLNYOJIJMU-MRVPVSSYSA-N 0 0 186.255 0.825 10 0 ACAERN CC(C)NC(=O)N(C)[C@H]1CCOC1 122816217 343781219 /nfs/dbraw/zinc/78/12/19/343781219.db2.gz RMSKZLNYOJIJMU-QMMMGPOBSA-N 0 0 186.255 0.825 10 0 ACAERN CN(C)C(=O)N(C)[C@H]1CCOC1 122815049 343781232 /nfs/dbraw/zinc/78/12/32/343781232.db2.gz MBMIITJBANIEAC-ZETCQYMHSA-N 0 0 172.228 0.389 10 0 ACAERN COCCN(C)C(=O)NC1CCC1 122893148 343781275 /nfs/dbraw/zinc/78/12/75/343781275.db2.gz MHXSJUCSGXXQJS-UHFFFAOYSA-N 0 0 186.255 0.827 10 0 ACAERN CCCNC(=O)N[C@H]1CCCOC1 122777188 343781337 /nfs/dbraw/zinc/78/13/37/343781337.db2.gz UEQKYSNEALATHL-QMMMGPOBSA-N 0 0 186.255 0.875 10 0 ACAERN CN(C)C(=O)N[C@H]1CCCOC1 122771443 343781352 /nfs/dbraw/zinc/78/13/52/343781352.db2.gz YOUXCICKSBHZJY-ZETCQYMHSA-N 0 0 172.228 0.437 10 0 ACAERN CCOCCN(CC)C(=O)NC 122957019 343781643 /nfs/dbraw/zinc/78/16/43/343781643.db2.gz CEUUNNWCYRQILN-UHFFFAOYSA-N 0 0 174.244 0.684 10 0 ACAERN CSCC(=O)N[C@H](C)CCO 123352929 343783155 /nfs/dbraw/zinc/78/31/55/343783155.db2.gz JNLSAHLJDPWZJM-ZCFIWIBFSA-N 0 0 177.269 0.237 10 0 ACAERN CSCC(=O)N[C@@H](C)CCO 123352717 343783170 /nfs/dbraw/zinc/78/31/70/343783170.db2.gz JNLSAHLJDPWZJM-LURJTMIESA-N 0 0 177.269 0.237 10 0 ACAERN CSCCC(=O)N[C@H](C)CCO 123440258 343783761 /nfs/dbraw/zinc/78/37/61/343783761.db2.gz DWMFUTUHGNUWLT-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CSCCC(=O)N[C@@H](C)CCO 123440037 343783867 /nfs/dbraw/zinc/78/38/67/343783867.db2.gz DWMFUTUHGNUWLT-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN CC1(CNC(=O)NC2CCC2)COC1 123418235 343783966 /nfs/dbraw/zinc/78/39/66/343783966.db2.gz XQWQZELRBYMIID-UHFFFAOYSA-N 0 0 198.266 0.875 10 0 ACAERN C[C@H]1C[N@H+](C[C@@H](C)O)CCS1 123640684 343784278 /nfs/dbraw/zinc/78/42/78/343784278.db2.gz LBTCYNGBCVVIIG-SFYZADRCSA-N 0 0 175.297 0.805 10 0 ACAERN COCC(=O)NCCCCSC 124541283 343786854 /nfs/dbraw/zinc/78/68/54/343786854.db2.gz FIFDLGMUXLFXMV-UHFFFAOYSA-N 0 0 191.296 0.892 10 0 ACAERN COCC(=O)NCCCC1CC1 124548720 343787133 /nfs/dbraw/zinc/78/71/33/343787133.db2.gz PKILZYBLWMWRLT-UHFFFAOYSA-N 0 0 171.240 0.939 10 0 ACAERN Cc1nccn1Cc1ccn(C)n1 124472033 343787200 /nfs/dbraw/zinc/78/72/00/343787200.db2.gz JYNRJAHFLJEWRG-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN O=C(NCCCC1CC1)c1cn[nH]n1 124650349 343787742 /nfs/dbraw/zinc/78/77/42/343787742.db2.gz VXWRHMVECYMNDH-UHFFFAOYSA-N 0 0 194.238 0.725 10 0 ACAERN Cn1nnnc1NCCCC1CC1 124715378 343787889 /nfs/dbraw/zinc/78/78/89/343787889.db2.gz PBHVEWOZTBLOFM-UHFFFAOYSA-N 0 0 181.243 0.812 10 0 ACAERN CSCCCCNS(C)(=O)=O 124835404 343788430 /nfs/dbraw/zinc/78/84/30/343788430.db2.gz GAAIZIMLDFQKOE-UHFFFAOYSA-N 0 0 197.325 0.679 10 0 ACAERN C[C@H]1CN(CCCO)CCC1=O 125090697 343789134 /nfs/dbraw/zinc/78/91/34/343789134.db2.gz CRFBEHCHWBOAIV-QMMMGPOBSA-N 0 0 171.240 0.280 10 0 ACAERN CC[C@@](C)(O)CN(C)CC(=O)OC 125086688 343789151 /nfs/dbraw/zinc/78/91/51/343789151.db2.gz ZOTRVIORUQZSOH-SECBINFHSA-N 0 0 189.255 0.252 10 0 ACAERN CC[C@](C)(O)CN(C)CC(=O)OC 125086505 343789209 /nfs/dbraw/zinc/78/92/09/343789209.db2.gz ZOTRVIORUQZSOH-VIFPVBQESA-N 0 0 189.255 0.252 10 0 ACAERN NC(=O)NCCCC1CC1 125156084 343789577 /nfs/dbraw/zinc/78/95/77/343789577.db2.gz VDGZCOCFUKMIIO-UHFFFAOYSA-N 0 0 142.202 0.845 10 0 ACAERN CSCCCCNC(N)=O 125155358 343789742 /nfs/dbraw/zinc/78/97/42/343789742.db2.gz LBTUMISGPMLLLG-UHFFFAOYSA-N 0 0 162.258 0.798 10 0 ACAERN CNC(=O)N1CCSC[C@@H]1C 125302075 343790078 /nfs/dbraw/zinc/79/00/78/343790078.db2.gz CRBXEBJJIUGPOR-LURJTMIESA-N 0 0 174.269 0.763 10 0 ACAERN CNC(=O)N1CCn2ccnc2C1 125299298 343790183 /nfs/dbraw/zinc/79/01/83/343790183.db2.gz YGXNPHOTKHWYCH-UHFFFAOYSA-N 0 0 180.211 0.038 10 0 ACAERN CSCC(=O)N[C@H](C)c1ncc[nH]1 125405620 343790409 /nfs/dbraw/zinc/79/04/09/343790409.db2.gz SKXNLXLIFLHPHD-ZCFIWIBFSA-N 0 0 199.279 0.950 10 0 ACAERN CSCC(=O)NCC1(O)CCC1 125526426 343790661 /nfs/dbraw/zinc/79/06/61/343790661.db2.gz VTRUNGXJVGRLMC-UHFFFAOYSA-N 0 0 189.280 0.381 10 0 ACAERN CNC(=O)N1CC[C@H](COC)C1 125425422 343790782 /nfs/dbraw/zinc/79/07/82/343790782.db2.gz FLEJVNZFYYNZIJ-ZETCQYMHSA-N 0 0 172.228 0.294 10 0 ACAERN CNC(=O)N1CC[C@@H](COC)C1 125425580 343790877 /nfs/dbraw/zinc/79/08/77/343790877.db2.gz FLEJVNZFYYNZIJ-SSDOTTSWSA-N 0 0 172.228 0.294 10 0 ACAERN CCCC(=O)N1CCCO1 125506856 343790979 /nfs/dbraw/zinc/79/09/79/343790979.db2.gz MWLAMSPPXPWSQG-UHFFFAOYSA-N 0 0 143.186 0.950 10 0 ACAERN CC(C)OCC(=O)N1CCCO1 125506029 343791025 /nfs/dbraw/zinc/79/10/25/343791025.db2.gz GRJGOGVQKYFHQU-UHFFFAOYSA-N 0 0 173.212 0.575 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1cnccn1 125624727 343791123 /nfs/dbraw/zinc/79/11/23/343791123.db2.gz CSDSJOJMTSKINM-JGVFFNPUSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1ncccn1 125647318 343791156 /nfs/dbraw/zinc/79/11/56/343791156.db2.gz BKAKOQDNLHGZQT-HTQZYQBOSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1cnccn1 125625350 343791158 /nfs/dbraw/zinc/79/11/58/343791158.db2.gz CSDSJOJMTSKINM-SFYZADRCSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1ncccn1 125647744 343791163 /nfs/dbraw/zinc/79/11/63/343791163.db2.gz BKAKOQDNLHGZQT-SFYZADRCSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H](Nc1cnccn1)[C@@H](C)CO 125625170 343791225 /nfs/dbraw/zinc/79/12/25/343791225.db2.gz CSDSJOJMTSKINM-YUMQZZPRSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H]1C[C@@H](C)N(S(C)(=O)=O)C1 125712414 343791249 /nfs/dbraw/zinc/79/12/49/343791249.db2.gz FIGQJXYNGCDODM-NKWVEPMBSA-N 0 0 177.269 0.676 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1cnccn1 125624976 343791330 /nfs/dbraw/zinc/79/13/30/343791330.db2.gz CSDSJOJMTSKINM-HTQZYQBOSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H]1C[C@@H](C)CN1S(C)(=O)=O 125711799 343791355 /nfs/dbraw/zinc/79/13/55/343791355.db2.gz FIGQJXYNGCDODM-RQJHMYQMSA-N 0 0 177.269 0.676 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1ncccn1 125647103 343791455 /nfs/dbraw/zinc/79/14/55/343791455.db2.gz BKAKOQDNLHGZQT-JGVFFNPUSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H](Nc1ncccn1)[C@@H](C)CO 125647525 343791510 /nfs/dbraw/zinc/79/15/10/343791510.db2.gz BKAKOQDNLHGZQT-YUMQZZPRSA-N 0 0 181.239 0.905 10 0 ACAERN C[C@H]([NH2+]Cc1nccn1C)[C@@H](C)CO 125756784 343791712 /nfs/dbraw/zinc/79/17/12/343791712.db2.gz AWYRPSNGEYHSCH-IUCAKERBSA-N 0 0 197.282 0.527 10 0 ACAERN C[C@H](CO)[C@@H](C)[NH2+]Cc1nccn1C 125756602 343791744 /nfs/dbraw/zinc/79/17/44/343791744.db2.gz AWYRPSNGEYHSCH-RKDXNWHRSA-N 0 0 197.282 0.527 10 0 ACAERN C[C@@H](CO)[C@@H](C)[NH2+]Cc1nccn1C 125756377 343791805 /nfs/dbraw/zinc/79/18/05/343791805.db2.gz AWYRPSNGEYHSCH-DTWKUNHWSA-N 0 0 197.282 0.527 10 0 ACAERN C[C@H](CO)[C@H](C)[NH2+]Cc1nccn1C 125756967 343791822 /nfs/dbraw/zinc/79/18/22/343791822.db2.gz AWYRPSNGEYHSCH-BDAKNGLRSA-N 0 0 197.282 0.527 10 0 ACAERN CCOC(=O)CN1CCC(=O)[C@@H](C)C1 125904923 343792709 /nfs/dbraw/zinc/79/27/09/343792709.db2.gz DGNDJFPYUCGIJI-QMMMGPOBSA-N 0 0 199.250 0.460 10 0 ACAERN CCOC(=O)CN1CCC(=O)[C@H](C)C1 125904713 343792874 /nfs/dbraw/zinc/79/28/74/343792874.db2.gz DGNDJFPYUCGIJI-MRVPVSSYSA-N 0 0 199.250 0.460 10 0 ACAERN Cn1cncc1C(=O)c1cnccn1 126059772 343792899 /nfs/dbraw/zinc/79/28/99/343792899.db2.gz BIFGGWFRLGFZAO-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1cncc1C(=O)c1cncnc1 126043697 343793109 /nfs/dbraw/zinc/79/31/09/343793109.db2.gz PREGYFUHDNPJPC-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN CSCC(=O)NCCc1ncc[nH]1 126444741 343793359 /nfs/dbraw/zinc/79/33/59/343793359.db2.gz GVPJEFAURYKONZ-UHFFFAOYSA-N 0 0 199.279 0.431 10 0 ACAERN CN(C(=O)[C@H]1CNC(=O)C1)C1CCC1 126344740 343793417 /nfs/dbraw/zinc/79/34/17/343793417.db2.gz ZGTWVLLKTLIFMV-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN CN(C(=O)[C@@H]1CNC(=O)C1)C1CCC1 126344992 343793470 /nfs/dbraw/zinc/79/34/70/343793470.db2.gz ZGTWVLLKTLIFMV-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 ACAERN Nc1noc([C@H]2CSCCN2)n1 126530259 343793848 /nfs/dbraw/zinc/79/38/48/343793848.db2.gz UKIROZLMIDOAIV-SCSAIBSYSA-N 0 0 186.240 0.029 10 0 ACAERN Cn1ncc(Br)c1NN 126541112 343793878 /nfs/dbraw/zinc/79/38/78/343793878.db2.gz WBZGDSBBYPVEBA-UHFFFAOYSA-N 0 0 191.032 0.468 10 0 ACAERN CCn1ncc(OC)c1NN 126541916 343793881 /nfs/dbraw/zinc/79/38/81/343793881.db2.gz KKNZIWVELVMUDU-UHFFFAOYSA-N 0 0 156.189 0.197 10 0 ACAERN Cn1ncc(Cl)c1NN 126540328 343793904 /nfs/dbraw/zinc/79/39/04/343793904.db2.gz JKMLBJUXGQJGCQ-UHFFFAOYSA-N 0 0 146.581 0.359 10 0 ACAERN COc1cnn(C(C)C)c1NN 126539543 343793940 /nfs/dbraw/zinc/79/39/40/343793940.db2.gz XVDWNICZDSBYPL-UHFFFAOYSA-N 0 0 170.216 0.758 10 0 ACAERN Nc1noc([C@@H]2CSCCN2)n1 126530504 343793978 /nfs/dbraw/zinc/79/39/78/343793978.db2.gz UKIROZLMIDOAIV-BYPYZUCNSA-N 0 0 186.240 0.029 10 0 ACAERN OCc1cnc(-n2ccnc2)nc1 126540107 343794047 /nfs/dbraw/zinc/79/40/47/343794047.db2.gz HGDGZIGZILCLNC-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN Cc1nc([C@H](N)c2ncon2)cs1 126593722 343794227 /nfs/dbraw/zinc/79/42/27/343794227.db2.gz VOUHORFISHIYPR-LURJTMIESA-N 0 0 196.235 0.883 10 0 ACAERN CN(C1CCC1)S(C)(=O)=O 126569856 343794235 /nfs/dbraw/zinc/79/42/35/343794235.db2.gz FTVJITKYPIHGQO-UHFFFAOYSA-N 0 0 163.242 0.430 10 0 ACAERN NC1=NC(=O)N[C@H]1c1ccsc1 126581372 343794270 /nfs/dbraw/zinc/79/42/70/343794270.db2.gz KOBJQBZHSLLALH-YFKPBYRVSA-N 0 0 181.220 0.870 10 0 ACAERN OCC1(Nc2cnccn2)CC1 126590908 343794279 /nfs/dbraw/zinc/79/42/79/343794279.db2.gz DDBRPNUJVANXAW-UHFFFAOYSA-N 0 0 165.196 0.413 10 0 ACAERN Cc1cccc(C)c1[C@H](O)C(N)=O 126577868 343794284 /nfs/dbraw/zinc/79/42/84/343794284.db2.gz WOGOQOIJBPBGPL-VIFPVBQESA-N 0 0 179.219 0.822 10 0 ACAERN N[C@H](c1cscn1)c1ncon1 126592950 343794296 /nfs/dbraw/zinc/79/42/96/343794296.db2.gz ASNRQWUZTXDKNT-RXMQYKEDSA-N 0 0 182.208 0.574 10 0 ACAERN Cc1nc([C@@H](N)c2ncon2)cs1 126593962 343794319 /nfs/dbraw/zinc/79/43/19/343794319.db2.gz VOUHORFISHIYPR-ZCFIWIBFSA-N 0 0 196.235 0.883 10 0 ACAERN N[C@@H](c1cscn1)c1ncon1 126592708 343794332 /nfs/dbraw/zinc/79/43/32/343794332.db2.gz ASNRQWUZTXDKNT-YFKPBYRVSA-N 0 0 182.208 0.574 10 0 ACAERN Cc1nc([C@@H](N)c2cscn2)no1 126594412 343794340 /nfs/dbraw/zinc/79/43/40/343794340.db2.gz YUDPZWQGDZTMTP-LURJTMIESA-N 0 0 196.235 0.883 10 0 ACAERN Cc1cccc(C)c1[C@@H](O)C(N)=O 126578101 343794441 /nfs/dbraw/zinc/79/44/41/343794441.db2.gz WOGOQOIJBPBGPL-SECBINFHSA-N 0 0 179.219 0.822 10 0 ACAERN OCC1(Nc2nncs2)CC1 126579252 343794415 /nfs/dbraw/zinc/79/44/15/343794415.db2.gz DRIQTUHWQBYATD-UHFFFAOYSA-N 0 0 171.225 0.475 10 0 ACAERN OCC1(Nc2ccncn2)CC1 126585271 343794444 /nfs/dbraw/zinc/79/44/44/343794444.db2.gz DTPGNHFWEWSDRQ-UHFFFAOYSA-N 0 0 165.196 0.413 10 0 ACAERN NC1=NC(=O)N[C@H]1c1cccs1 126571931 343794449 /nfs/dbraw/zinc/79/44/49/343794449.db2.gz BYLYZUZQSVTTNY-YFKPBYRVSA-N 0 0 181.220 0.870 10 0 ACAERN Cc1nccnc1NC1(CO)CC1 126594768 343794519 /nfs/dbraw/zinc/79/45/19/343794519.db2.gz WVRLOCSQBJARGT-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Nc1[nH]c(=O)[nH]c1C1CCCC1 126582593 343794538 /nfs/dbraw/zinc/79/45/38/343794538.db2.gz SCRBJGWOHMYKHN-LURJTMIESA-N 0 0 167.212 0.626 10 0 ACAERN Cc1nc([C@H](N)c2cscn2)no1 126594211 343794555 /nfs/dbraw/zinc/79/45/55/343794555.db2.gz YUDPZWQGDZTMTP-ZCFIWIBFSA-N 0 0 196.235 0.883 10 0 ACAERN Cc1ccc(NC2(CO)CC2)nn1 126602941 343794705 /nfs/dbraw/zinc/79/47/05/343794705.db2.gz FYMYZSBOKTWDHA-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Cn1c(C2CCCC2)c(N)[nH]c1=O 126612702 343794765 /nfs/dbraw/zinc/79/47/65/343794765.db2.gz JDTFABNKDTZVDN-ZETCQYMHSA-N 0 0 181.239 0.968 10 0 ACAERN OCC1(Nc2ncns2)CC1 126607483 343794969 /nfs/dbraw/zinc/79/49/69/343794969.db2.gz UWXPCANHMVJNPH-UHFFFAOYSA-N 0 0 171.225 0.475 10 0 ACAERN CNC(=O)c1cccc2nccnc12 126676749 343795333 /nfs/dbraw/zinc/79/53/33/343795333.db2.gz LDPNLWSRZHMNJI-UHFFFAOYSA-N 0 0 187.202 0.989 10 0 ACAERN O=C1NCCCC[C@@H]1CCO 126717585 343795873 /nfs/dbraw/zinc/79/58/73/343795873.db2.gz DHWZAMMXRCXTET-SSDOTTSWSA-N 0 0 157.213 0.285 10 0 ACAERN O=C1NCCCC[C@H]1CCO 126717342 343796083 /nfs/dbraw/zinc/79/60/83/343796083.db2.gz DHWZAMMXRCXTET-ZETCQYMHSA-N 0 0 157.213 0.285 10 0 ACAERN C=CC(=O)Nc1n[nH]c(C)n1 126731069 343796373 /nfs/dbraw/zinc/79/63/73/343796373.db2.gz NFELZVRQZFIMKI-UHFFFAOYSA-N 0 0 152.157 0.238 10 0 ACAERN CN[C@@H](CO)c1csc(C)n1 126754471 343796511 /nfs/dbraw/zinc/79/65/11/343796511.db2.gz RHCXODCJGLHROX-LURJTMIESA-N 0 0 172.253 0.704 10 0 ACAERN CC(C)[C@@H](NN)c1cnns1 126749372 343796526 /nfs/dbraw/zinc/79/65/26/343796526.db2.gz VMVUBCKFCAKVRJ-ZCFIWIBFSA-N 0 0 172.257 0.699 10 0 ACAERN CN[C@H](CO)c1csc(C)n1 126754232 343796799 /nfs/dbraw/zinc/79/67/99/343796799.db2.gz RHCXODCJGLHROX-ZCFIWIBFSA-N 0 0 172.253 0.704 10 0 ACAERN CC(C)[C@H](NN)c1cnns1 126749180 343796824 /nfs/dbraw/zinc/79/68/24/343796824.db2.gz VMVUBCKFCAKVRJ-LURJTMIESA-N 0 0 172.257 0.699 10 0 ACAERN CC(C)[C@H](NN)c1csnn1 126767701 343796875 /nfs/dbraw/zinc/79/68/75/343796875.db2.gz GBLBBYSVPRSTRI-LURJTMIESA-N 0 0 172.257 0.699 10 0 ACAERN CC(C)[C@H](NN)c1cnsn1 126771536 343797053 /nfs/dbraw/zinc/79/70/53/343797053.db2.gz CROJQAWOSVDOMA-LURJTMIESA-N 0 0 172.257 0.699 10 0 ACAERN Cn1cnnc1[C@@H]1CSCCN1 126777641 343797092 /nfs/dbraw/zinc/79/70/92/343797092.db2.gz IXAPPPZODBNKQO-LURJTMIESA-N 0 0 184.268 0.193 10 0 ACAERN CC(C)[C@@H](NN)c1csnn1 126767913 343797099 /nfs/dbraw/zinc/79/70/99/343797099.db2.gz GBLBBYSVPRSTRI-ZCFIWIBFSA-N 0 0 172.257 0.699 10 0 ACAERN CCn1cnnc1[C@@H]1CSCCN1 126778062 343797120 /nfs/dbraw/zinc/79/71/20/343797120.db2.gz SCNVXRAAEWIYHD-ZETCQYMHSA-N 0 0 198.295 0.676 10 0 ACAERN CC(C)[C@@H](NN)c1ccnnc1 126802413 343797185 /nfs/dbraw/zinc/79/71/85/343797185.db2.gz SKLDKTNUQGZMFD-MRVPVSSYSA-N 0 0 166.228 0.637 10 0 ACAERN CCn1cnnc1[C@H]1CSCCN1 126778305 343797224 /nfs/dbraw/zinc/79/72/24/343797224.db2.gz SCNVXRAAEWIYHD-SSDOTTSWSA-N 0 0 198.295 0.676 10 0 ACAERN CC(C)[C@H](NN)c1ccnnc1 126802196 343797235 /nfs/dbraw/zinc/79/72/35/343797235.db2.gz SKLDKTNUQGZMFD-QMMMGPOBSA-N 0 0 166.228 0.637 10 0 ACAERN COc1n[nH]c(NC(=O)C(C)C)n1 126795515 343797300 /nfs/dbraw/zinc/79/73/00/343797300.db2.gz QCLUSHOBHUHHRY-UHFFFAOYSA-N 0 0 184.199 0.408 10 0 ACAERN CC[C@@H](C)C(=O)Nc1nc(OC)n[nH]1 126770004 343797324 /nfs/dbraw/zinc/79/73/24/343797324.db2.gz VSOUMDREXKBYBH-RXMQYKEDSA-N 0 0 198.226 0.798 10 0 ACAERN COCc1nc(Cl)no1 126789849 343797367 /nfs/dbraw/zinc/79/73/67/343797367.db2.gz LLPIWNTXHCSQRY-UHFFFAOYSA-N 0 0 148.549 0.869 10 0 ACAERN CC[C@H](C)C(=O)Nc1nc(OC)n[nH]1 126770245 343797448 /nfs/dbraw/zinc/79/74/48/343797448.db2.gz VSOUMDREXKBYBH-YFKPBYRVSA-N 0 0 198.226 0.798 10 0 ACAERN Cn1cnnc1[C@H]1CSCCN1 126777845 343797463 /nfs/dbraw/zinc/79/74/63/343797463.db2.gz IXAPPPZODBNKQO-ZCFIWIBFSA-N 0 0 184.268 0.193 10 0 ACAERN CC(C)[C@@H](NN)c1cnsn1 126771790 343797535 /nfs/dbraw/zinc/79/75/35/343797535.db2.gz CROJQAWOSVDOMA-ZCFIWIBFSA-N 0 0 172.257 0.699 10 0 ACAERN Cc1cnc([C@@H](NN)C(C)C)cn1 126809352 343797705 /nfs/dbraw/zinc/79/77/05/343797705.db2.gz ZTDWMYZDEJQKEY-VIFPVBQESA-N 0 0 180.255 0.945 10 0 ACAERN Cc1cnc([C@H](NN)C(C)C)cn1 126809151 343797745 /nfs/dbraw/zinc/79/77/45/343797745.db2.gz ZTDWMYZDEJQKEY-SECBINFHSA-N 0 0 180.255 0.945 10 0 ACAERN CCCC(=O)Nc1nc(OC)n[nH]1 126817780 343797927 /nfs/dbraw/zinc/79/79/27/343797927.db2.gz TWMBSNNTADBFCM-UHFFFAOYSA-N 0 0 184.199 0.552 10 0 ACAERN COc1n[nH]c(NC(=O)CC(C)C)n1 126807548 343797989 /nfs/dbraw/zinc/79/79/89/343797989.db2.gz HFDFYTRDIPYELH-UHFFFAOYSA-N 0 0 198.226 0.798 10 0 ACAERN Cc1cnc(NC2(CO)CC2)nc1 126827799 343798010 /nfs/dbraw/zinc/79/80/10/343798010.db2.gz NYNWWWPDXNUEQI-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Cc1cc([C@@H](NN)C(C)C)n(C)n1 126813486 343798096 /nfs/dbraw/zinc/79/80/96/343798096.db2.gz LMYJHBRAPCUVTC-VIFPVBQESA-N 0 0 182.271 0.889 10 0 ACAERN OC1(CNc2ccncn2)CCC1 126836323 343798127 /nfs/dbraw/zinc/79/81/27/343798127.db2.gz JGBMEKMOQXUEQK-UHFFFAOYSA-N 0 0 179.223 0.804 10 0 ACAERN CC[C@@H](NN)c1snnc1C 126856163 343798395 /nfs/dbraw/zinc/79/83/95/343798395.db2.gz JPNONRKSDTWCDU-RXMQYKEDSA-N 0 0 172.257 0.761 10 0 ACAERN OCc1cnc(SC2COC2)nc1 126846811 343798519 /nfs/dbraw/zinc/79/85/19/343798519.db2.gz WRKGBAXOKMBNJR-UHFFFAOYSA-N 0 0 198.247 0.460 10 0 ACAERN CC[C@H](NN)c1snnc1C 126855919 343798564 /nfs/dbraw/zinc/79/85/64/343798564.db2.gz JPNONRKSDTWCDU-YFKPBYRVSA-N 0 0 172.257 0.761 10 0 ACAERN O=C1CC(c2cscn2)CC(=O)N1 126862659 343798643 /nfs/dbraw/zinc/79/86/43/343798643.db2.gz WFDCTFBKNOBYOM-UHFFFAOYSA-N 0 0 196.231 0.663 10 0 ACAERN ONCC1CCC1 126855380 343798705 /nfs/dbraw/zinc/79/87/05/343798705.db2.gz JUFKYEIUGANTCG-UHFFFAOYSA-N 0 0 101.149 0.765 10 0 ACAERN O=C([O-])[C@H]1CC[C@H](C[NH+]2CC=CC2)O1 126890038 343798968 /nfs/dbraw/zinc/79/89/68/343798968.db2.gz HKBQDZMRRNCDPE-RKDXNWHRSA-N 0 0 197.234 0.490 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H](C[NH+]2CC=CC2)O1 126890231 343799065 /nfs/dbraw/zinc/79/90/65/343799065.db2.gz HKBQDZMRRNCDPE-BDAKNGLRSA-N 0 0 197.234 0.490 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](C[NH+]2CC=CC2)O1 126889826 343799131 /nfs/dbraw/zinc/79/91/31/343799131.db2.gz HKBQDZMRRNCDPE-IUCAKERBSA-N 0 0 197.234 0.490 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H](C[NH+]2CC=CC2)O1 126889596 343799150 /nfs/dbraw/zinc/79/91/50/343799150.db2.gz HKBQDZMRRNCDPE-DTWKUNHWSA-N 0 0 197.234 0.490 10 0 ACAERN CC[C@H](NN)[C@H]1CCCCO1 126873500 343799158 /nfs/dbraw/zinc/79/91/58/343799158.db2.gz ZGHMIEHRAVRWSP-JGVFFNPUSA-N 0 0 158.245 0.797 10 0 ACAERN CC[C@H](NN)[C@@H]1CCCCO1 126873017 343799172 /nfs/dbraw/zinc/79/91/72/343799172.db2.gz ZGHMIEHRAVRWSP-YUMQZZPRSA-N 0 0 158.245 0.797 10 0 ACAERN COc1cc(CNO)ccc1O 126876909 343799210 /nfs/dbraw/zinc/79/92/10/343799210.db2.gz CAXMUHRHQPNXHY-UHFFFAOYSA-N 0 0 169.180 0.880 10 0 ACAERN CC[C@@H](NN)[C@H]1CCCCO1 126873722 343799244 /nfs/dbraw/zinc/79/92/44/343799244.db2.gz ZGHMIEHRAVRWSP-HTQZYQBOSA-N 0 0 158.245 0.797 10 0 ACAERN CC[C@@H](NN)[C@@H]1CCCCO1 126873207 343799302 /nfs/dbraw/zinc/79/93/02/343799302.db2.gz ZGHMIEHRAVRWSP-SFYZADRCSA-N 0 0 158.245 0.797 10 0 ACAERN CCCC1CN(N)C1 126904980 343799574 /nfs/dbraw/zinc/79/95/74/343799574.db2.gz IHCDMQBKEVGYOY-UHFFFAOYSA-N 0 0 114.192 0.592 10 0 ACAERN Cc1ccc2c(c1)C(=O)N(N)C2=O 126905184 343799581 /nfs/dbraw/zinc/79/95/81/343799581.db2.gz DHOBNIVOOGKCDU-UHFFFAOYSA-N 0 0 176.175 0.465 10 0 ACAERN CC[C@H](NN)[C@H]1CCSC1 126912676 343799602 /nfs/dbraw/zinc/79/96/02/343799602.db2.gz LKTMEUNDASBAHP-BQBZGAKWSA-N 0 0 160.286 0.981 10 0 ACAERN CC(C)[C@@]1(C)CC(=O)N(N)C1=O 126904255 343799677 /nfs/dbraw/zinc/79/96/77/343799677.db2.gz OLOYZNUVXYEZNB-MRVPVSSYSA-N 0 0 170.212 0.281 10 0 ACAERN CCC1(CC)CC(=O)N(N)C1=O 126902637 343799703 /nfs/dbraw/zinc/79/97/03/343799703.db2.gz AQKQNSIEWPWNKI-UHFFFAOYSA-N 0 0 170.212 0.425 10 0 ACAERN CC(C)[C@]1(C)CC(=O)N(N)C1=O 126904035 343799770 /nfs/dbraw/zinc/79/97/70/343799770.db2.gz OLOYZNUVXYEZNB-QMMMGPOBSA-N 0 0 170.212 0.281 10 0 ACAERN CC[C@@H](NN)[C@@H]1CCSC1 126912459 343799819 /nfs/dbraw/zinc/79/98/19/343799819.db2.gz LKTMEUNDASBAHP-RNFRBKRXSA-N 0 0 160.286 0.981 10 0 ACAERN CC1(C)CC(=O)N(N)C(=O)C1 126904489 343799876 /nfs/dbraw/zinc/79/98/76/343799876.db2.gz RNMCMXAFRQYNJQ-UHFFFAOYSA-N 0 0 156.185 0.035 10 0 ACAERN NN1CC2(CCCC2)C1 126906402 343799881 /nfs/dbraw/zinc/79/98/81/343799881.db2.gz CFFJIDJLLZLCMD-UHFFFAOYSA-N 0 0 126.203 0.736 10 0 ACAERN NN1C(=O)CC2(CCCCCC2)C1=O 126905390 343799883 /nfs/dbraw/zinc/79/98/83/343799883.db2.gz HHFRUCDSZXPKOE-UHFFFAOYSA-N 0 0 196.250 0.960 10 0 ACAERN CC[C@@H](NN)[C@H]1CCSC1 126912919 343800362 /nfs/dbraw/zinc/80/03/62/343800362.db2.gz LKTMEUNDASBAHP-NKWVEPMBSA-N 0 0 160.286 0.981 10 0 ACAERN CSc1nc(N)nc(CN(C)C)n1 126921036 343800393 /nfs/dbraw/zinc/80/03/93/343800393.db2.gz JPJMCSILWHAVIO-UHFFFAOYSA-N 0 0 199.283 0.237 10 0 ACAERN O=C1C[C@@H](c2cscn2)N1 126971637 343801297 /nfs/dbraw/zinc/80/12/97/343801297.db2.gz DWGRFATXFYMCOF-BYPYZUCNSA-N 0 0 154.194 0.704 10 0 ACAERN [NH3+][C@@H]1CCC(=O)N[C@@H]1c1cscn1 126968635 343801309 /nfs/dbraw/zinc/80/13/09/343801309.db2.gz KWDGGTOOHHMFGN-XRGYYRRGSA-N 0 0 197.263 0.422 10 0 ACAERN [NH3+][C@H]1CCC(=O)N[C@@H]1c1cscn1 126969118 343801412 /nfs/dbraw/zinc/80/14/12/343801412.db2.gz KWDGGTOOHHMFGN-XNCJUZBTSA-N 0 0 197.263 0.422 10 0 ACAERN [NH3+][C@@H]1CCC(=O)N[C@H]1c1cscn1 126968890 343801431 /nfs/dbraw/zinc/80/14/31/343801431.db2.gz KWDGGTOOHHMFGN-SVGQVSJJSA-N 0 0 197.263 0.422 10 0 ACAERN O=C1C[C@H](c2cscn2)N1 126971861 343801490 /nfs/dbraw/zinc/80/14/90/343801490.db2.gz DWGRFATXFYMCOF-SCSAIBSYSA-N 0 0 154.194 0.704 10 0 ACAERN [NH3+][C@H]1CCC(=O)N[C@H]1c1cscn1 126969362 343801529 /nfs/dbraw/zinc/80/15/29/343801529.db2.gz KWDGGTOOHHMFGN-YLWLKBPMSA-N 0 0 197.263 0.422 10 0 ACAERN C[C@H]1C[N@@H+](/C=C/C(=O)[O-])CC[C@@H]1O 126988810 343801859 /nfs/dbraw/zinc/80/18/59/343801859.db2.gz NKVQCHJRJYJFGP-VKTMEOEOSA-N 0 0 185.223 0.287 10 0 ACAERN Cc1nc([C@@H]2COC(=N)N2)cs1 126975797 343801979 /nfs/dbraw/zinc/80/19/79/343801979.db2.gz OSAOAUFYFCUAMX-YFKPBYRVSA-N 0 0 183.236 0.838 10 0 ACAERN N=C1N[C@H](c2cscn2)CO1 126975314 343802048 /nfs/dbraw/zinc/80/20/48/343802048.db2.gz BLCKWJZILSXOKP-BYPYZUCNSA-N 0 0 169.209 0.529 10 0 ACAERN C[C@@H]1C[N@@H+](/C=C/C(=O)[O-])CC[C@@H]1O 126988608 343802174 /nfs/dbraw/zinc/80/21/74/343802174.db2.gz NKVQCHJRJYJFGP-UPULXCRASA-N 0 0 185.223 0.287 10 0 ACAERN Cc1nc([C@H]2COC(=N)N2)cs1 126976043 343802234 /nfs/dbraw/zinc/80/22/34/343802234.db2.gz OSAOAUFYFCUAMX-RXMQYKEDSA-N 0 0 183.236 0.838 10 0 ACAERN O=C1N[C@@H](c2cscn2)CO1 126976992 343802352 /nfs/dbraw/zinc/80/23/52/343802352.db2.gz ZZEPNSNXZAHARE-SCSAIBSYSA-N 0 0 170.193 0.924 10 0 ACAERN O=C1N[C@H](c2cscn2)CO1 126976779 343802315 /nfs/dbraw/zinc/80/23/15/343802315.db2.gz ZZEPNSNXZAHARE-BYPYZUCNSA-N 0 0 170.193 0.924 10 0 ACAERN N=C1N[C@@H](c2cscn2)CO1 126975522 343802327 /nfs/dbraw/zinc/80/23/27/343802327.db2.gz BLCKWJZILSXOKP-SCSAIBSYSA-N 0 0 169.209 0.529 10 0 ACAERN O=C1C[C@H](c2cscn2)CN1 127001315 343802781 /nfs/dbraw/zinc/80/27/81/343802781.db2.gz WUANLCAHVIHARC-YFKPBYRVSA-N 0 0 168.221 0.747 10 0 ACAERN O=C1C[C@@H](c2cscn2)CN1 127001111 343802817 /nfs/dbraw/zinc/80/28/17/343802817.db2.gz WUANLCAHVIHARC-RXMQYKEDSA-N 0 0 168.221 0.747 10 0 ACAERN COc1cc(N2CC(O)C2)ccn1 127050447 343803238 /nfs/dbraw/zinc/80/32/38/343803238.db2.gz JSDHZVHCBSJWNF-UHFFFAOYSA-N 0 0 180.207 0.271 10 0 ACAERN C[C@H](C1CCCC1)N1CNCC1=O 127057084 343803749 /nfs/dbraw/zinc/80/37/49/343803749.db2.gz FVBJCHVVURNEQJ-MRVPVSSYSA-N 0 0 182.267 0.954 10 0 ACAERN Nc1cncc(NC2(CO)CC2)c1 127079054 343803842 /nfs/dbraw/zinc/80/38/42/343803842.db2.gz YLMRAPPSHBNDGX-UHFFFAOYSA-N 0 0 179.223 0.601 10 0 ACAERN Cn1cc(C[NH3+])c(N2CCCCC2)n1 127134422 343804789 /nfs/dbraw/zinc/80/47/89/343804789.db2.gz BVIGNOBSDZAQIZ-UHFFFAOYSA-N 0 0 194.282 0.869 10 0 ACAERN C[C@H]1CCN1c1nn(C)cc1C[NH3+] 127131998 343804794 /nfs/dbraw/zinc/80/47/94/343804794.db2.gz AHHPEEHFQFWEII-ZETCQYMHSA-N 0 0 180.255 0.477 10 0 ACAERN C[C@@H]1CCCN1c1nn(C)cc1C[NH3+] 127130957 343804849 /nfs/dbraw/zinc/80/48/49/343804849.db2.gz KHUWZKIEDJZRCC-MRVPVSSYSA-N 0 0 194.282 0.868 10 0 ACAERN C[C@H]1CCCN1c1nn(C)cc1C[NH3+] 127131211 343804853 /nfs/dbraw/zinc/80/48/53/343804853.db2.gz KHUWZKIEDJZRCC-QMMMGPOBSA-N 0 0 194.282 0.868 10 0 ACAERN C[C@H]1CN(c2ccncn2)CC[C@@H]1O 127136980 343804862 /nfs/dbraw/zinc/80/48/62/343804862.db2.gz MVGFPBFWVJPFTI-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN Cn1cc(C[NH3+])c(N2CC(C)(C)C2)n1 127139157 343804907 /nfs/dbraw/zinc/80/49/07/343804907.db2.gz YBWKEISGSGNYJV-UHFFFAOYSA-N 0 0 194.282 0.725 10 0 ACAERN Cn1cc(C[NH3+])c(N2CCCC2)n1 127131481 343804923 /nfs/dbraw/zinc/80/49/23/343804923.db2.gz GCKIIUDNJFKNHI-UHFFFAOYSA-N 0 0 180.255 0.479 10 0 ACAERN CC1CN(c2nn(C)cc2C[NH3+])C1 127130686 343804947 /nfs/dbraw/zinc/80/49/47/343804947.db2.gz JSZNHVPWCADAHA-UHFFFAOYSA-N 0 0 180.255 0.335 10 0 ACAERN Cc1nc([C@H]2NC(=O)N=C2N)cs1 127146381 343804962 /nfs/dbraw/zinc/80/49/62/343804962.db2.gz WFBVOGDVLVOVCT-RXMQYKEDSA-N 0 0 196.235 0.573 10 0 ACAERN Cc1nc([C@@H]2NC(=O)N=C2N)cs1 127146560 343804972 /nfs/dbraw/zinc/80/49/72/343804972.db2.gz WFBVOGDVLVOVCT-YFKPBYRVSA-N 0 0 196.235 0.573 10 0 ACAERN Cn1cc(C[NH3+])c(NC(=O)C2CC2)n1 127126347 343805109 /nfs/dbraw/zinc/80/51/09/343805109.db2.gz SPKIGXZUESBCOH-UHFFFAOYSA-N 0 0 194.238 0.227 10 0 ACAERN C[C@@H]1CCN1c1nn(C)cc1C[NH3+] 127131753 343805117 /nfs/dbraw/zinc/80/51/17/343805117.db2.gz AHHPEEHFQFWEII-SSDOTTSWSA-N 0 0 180.255 0.477 10 0 ACAERN Cn1ccnc1C[NH2+]C(C)(C)CCO 127131095 343805127 /nfs/dbraw/zinc/80/51/27/343805127.db2.gz DAPBNZKDBYDOIC-UHFFFAOYSA-N 0 0 197.282 0.671 10 0 ACAERN Cn1cc(C[NH3+])c(N2CC3(CC3)C2)n1 127130456 343805143 /nfs/dbraw/zinc/80/51/43/343805143.db2.gz KKWNFUXZUHQDSZ-UHFFFAOYSA-N 0 0 192.266 0.479 10 0 ACAERN C[C@H](NN)c1cnns1 127151595 343805362 /nfs/dbraw/zinc/80/53/62/343805362.db2.gz MIFXMTKDJAXEAT-VKHMYHEASA-N 0 0 144.203 0.062 10 0 ACAERN C[C@@H]1CN(c2ccncn2)CC[C@@H]1O 127136763 343805177 /nfs/dbraw/zinc/80/51/77/343805177.db2.gz MVGFPBFWVJPFTI-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H](NN)c1cnns1 127151802 343805484 /nfs/dbraw/zinc/80/54/84/343805484.db2.gz MIFXMTKDJAXEAT-GSVOUGTGSA-N 0 0 144.203 0.062 10 0 ACAERN C[C@H](NN)c1csnn1 127164746 343805514 /nfs/dbraw/zinc/80/55/14/343805514.db2.gz DKYFCGOWDSZJLH-VKHMYHEASA-N 0 0 144.203 0.062 10 0 ACAERN NC1=NC(=O)N[C@H]1c1cscn1 127147442 343805535 /nfs/dbraw/zinc/80/55/35/343805535.db2.gz HGKKMNNVOVUOEC-BYPYZUCNSA-N 0 0 182.208 0.265 10 0 ACAERN Cc1ncsc1[C@H](C)NN 127165412 343805542 /nfs/dbraw/zinc/80/55/42/343805542.db2.gz PTDZBVFTSGECCL-YFKPBYRVSA-N 0 0 157.242 0.976 10 0 ACAERN C[C@H](Cn1cnc2ccccc21)NN 127154627 343805549 /nfs/dbraw/zinc/80/55/49/343805549.db2.gz WUTKFXQOCWADHV-MRVPVSSYSA-N 0 0 190.250 0.888 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1c1cscn1 127150514 343805570 /nfs/dbraw/zinc/80/55/70/343805570.db2.gz KTUFJNFOGHWRRP-RXMQYKEDSA-N 0 0 196.235 0.607 10 0 ACAERN Cc1nnsc1[C@H](C)NN 127150464 343805614 /nfs/dbraw/zinc/80/56/14/343805614.db2.gz XBKIRQVPKWHITO-VKHMYHEASA-N 0 0 158.230 0.371 10 0 ACAERN C[C@@H](Cn1cnc2ccccc21)NN 127154400 343805633 /nfs/dbraw/zinc/80/56/33/343805633.db2.gz WUTKFXQOCWADHV-QMMMGPOBSA-N 0 0 190.250 0.888 10 0 ACAERN C[C@H]1C[C@H]1CNc1nccn(C)c1=O 127164281 343805647 /nfs/dbraw/zinc/80/56/47/343805647.db2.gz XJICMAQRRUNPAI-YUMQZZPRSA-N 0 0 193.250 0.848 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1c1cscn1 127150773 343805654 /nfs/dbraw/zinc/80/56/54/343805654.db2.gz KTUFJNFOGHWRRP-YFKPBYRVSA-N 0 0 196.235 0.607 10 0 ACAERN Cc1nnsc1[C@@H](C)NN 127150264 343805684 /nfs/dbraw/zinc/80/56/84/343805684.db2.gz XBKIRQVPKWHITO-GSVOUGTGSA-N 0 0 158.230 0.371 10 0 ACAERN Cc1ncsc1[C@@H](C)NN 127165208 343805692 /nfs/dbraw/zinc/80/56/92/343805692.db2.gz PTDZBVFTSGECCL-RXMQYKEDSA-N 0 0 157.242 0.976 10 0 ACAERN C[C@H](NN)[C@@H]1CCCCO1 127172170 343805975 /nfs/dbraw/zinc/80/59/75/343805975.db2.gz YUUQIZLVQXSFDJ-BQBZGAKWSA-N 0 0 144.218 0.407 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)N(C)C1 127183603 343805991 /nfs/dbraw/zinc/80/59/91/343805991.db2.gz DMPBSTMIQHQENM-VXNVDRBHSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H](NN)[C@H](C)C1CC1 127167602 343806038 /nfs/dbraw/zinc/80/60/38/343806038.db2.gz QCVBRCLHCWXGEO-NTSWFWBYSA-N 0 0 128.219 0.884 10 0 ACAERN C[C@@H](NN)[C@@H]1CCCCO1 127172410 343806054 /nfs/dbraw/zinc/80/60/54/343806054.db2.gz YUUQIZLVQXSFDJ-RQJHMYQMSA-N 0 0 144.218 0.407 10 0 ACAERN Cc1ncccc1[C@H](C)NN 127184402 343806063 /nfs/dbraw/zinc/80/60/63/343806063.db2.gz DQYCRQHELYFBNA-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN O=C1NC(=S)N[C@@H]1c1cscn1 127174976 343806083 /nfs/dbraw/zinc/80/60/83/343806083.db2.gz YBNKXSVBZXTFNL-SCSAIBSYSA-N 0 0 199.260 0.600 10 0 ACAERN C[C@H](NN)c1cnsn1 127166959 343806086 /nfs/dbraw/zinc/80/60/86/343806086.db2.gz HSTGOFVGUCIUSF-VKHMYHEASA-N 0 0 144.203 0.062 10 0 ACAERN C[C@@H](NN)c1cnsn1 127167189 343806116 /nfs/dbraw/zinc/80/61/16/343806116.db2.gz HSTGOFVGUCIUSF-GSVOUGTGSA-N 0 0 144.203 0.062 10 0 ACAERN C[C@@H](NN)[C@H]1CCCCO1 127172862 343806124 /nfs/dbraw/zinc/80/61/24/343806124.db2.gz YUUQIZLVQXSFDJ-RNFRBKRXSA-N 0 0 144.218 0.407 10 0 ACAERN CCCOCC[C@@H](C)NN 127179569 343806134 /nfs/dbraw/zinc/80/61/34/343806134.db2.gz MRLDZOFMACLQKB-SSDOTTSWSA-N 0 0 146.234 0.655 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])C[C@@H](C)N(C)C1 127183813 343806153 /nfs/dbraw/zinc/80/61/53/343806153.db2.gz DMPBSTMIQHQENM-APPZFPTMSA-N 0 0 186.255 0.143 10 0 ACAERN O=C1NC(=S)N[C@H]1c1cscn1 127175223 343806207 /nfs/dbraw/zinc/80/62/07/343806207.db2.gz YBNKXSVBZXTFNL-BYPYZUCNSA-N 0 0 199.260 0.600 10 0 ACAERN CCCOCC[C@H](C)NN 127179792 343806241 /nfs/dbraw/zinc/80/62/41/343806241.db2.gz MRLDZOFMACLQKB-ZETCQYMHSA-N 0 0 146.234 0.655 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])C[C@H](C)N(C)C1 127183193 343806247 /nfs/dbraw/zinc/80/62/47/343806247.db2.gz DMPBSTMIQHQENM-IONNQARKSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H](NN)[C@@H](C)C1CC1 127167750 343806287 /nfs/dbraw/zinc/80/62/87/343806287.db2.gz QCVBRCLHCWXGEO-RITPCOANSA-N 0 0 128.219 0.884 10 0 ACAERN C[C@@H](C1CC1)[C@@H](C)NN 127167403 343806289 /nfs/dbraw/zinc/80/62/89/343806289.db2.gz QCVBRCLHCWXGEO-PHDIDXHHSA-N 0 0 128.219 0.884 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])C[C@H](C)N(C)C1 127183410 343806305 /nfs/dbraw/zinc/80/63/05/343806305.db2.gz DMPBSTMIQHQENM-CBAPKCEASA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H](NN)[C@H]1CCCCO1 127172637 343806335 /nfs/dbraw/zinc/80/63/35/343806335.db2.gz YUUQIZLVQXSFDJ-NKWVEPMBSA-N 0 0 144.218 0.407 10 0 ACAERN Cc1ncccc1[C@@H](C)NN 127184169 343806337 /nfs/dbraw/zinc/80/63/37/343806337.db2.gz DQYCRQHELYFBNA-SSDOTTSWSA-N 0 0 151.213 0.914 10 0 ACAERN Cc1cnc([C@H](C)NN)cn1 127196666 343806898 /nfs/dbraw/zinc/80/68/98/343806898.db2.gz BDMWTYFCOYBXMP-LURJTMIESA-N 0 0 152.201 0.309 10 0 ACAERN Cc1nc([C@@H]2OC(N)=NC2=O)cs1 127187171 343806705 /nfs/dbraw/zinc/80/67/05/343806705.db2.gz PNWMTGHPOFQKNG-YFKPBYRVSA-N 0 0 197.219 0.364 10 0 ACAERN CC(=O)c1cnc(CO)s1 127194223 343806729 /nfs/dbraw/zinc/80/67/29/343806729.db2.gz XOROBFWOZJHXQP-UHFFFAOYSA-N 0 0 157.194 0.838 10 0 ACAERN O=Cc1cnc(CO)s1 127192264 343806766 /nfs/dbraw/zinc/80/67/66/343806766.db2.gz RYVYIJQAFRHVED-UHFFFAOYSA-N 0 0 143.167 0.448 10 0 ACAERN Cc1c([C@@H](C)NN)cnn1C 127187459 343806770 /nfs/dbraw/zinc/80/67/70/343806770.db2.gz WTNDURHHHCTBFR-RXMQYKEDSA-N 0 0 154.217 0.253 10 0 ACAERN O=C1CC[C@H](Cc2cscn2)N1 127189137 343806782 /nfs/dbraw/zinc/80/67/82/343806782.db2.gz VYXUMNDNGLMRQR-ZCFIWIBFSA-N 0 0 182.248 0.964 10 0 ACAERN O=C1CC[C@@H](Cc2cscn2)N1 127188867 343806784 /nfs/dbraw/zinc/80/67/84/343806784.db2.gz VYXUMNDNGLMRQR-LURJTMIESA-N 0 0 182.248 0.964 10 0 ACAERN COC(=O)c1cnc(CO)s1 127191532 343806798 /nfs/dbraw/zinc/80/67/98/343806798.db2.gz MYDJOSWPXVKOLE-UHFFFAOYSA-N 0 0 173.193 0.422 10 0 ACAERN NC1=NC(=O)[C@@H](c2cscn2)O1 127187407 343806808 /nfs/dbraw/zinc/80/68/08/343806808.db2.gz SUXVWQSGVZWJMP-SCSAIBSYSA-N 0 0 183.192 0.056 10 0 ACAERN Cc1cc([C@H](C)NN)n(C)n1 127201404 343806812 /nfs/dbraw/zinc/80/68/12/343806812.db2.gz RKDOKKTVXJWIFG-LURJTMIESA-N 0 0 154.217 0.253 10 0 ACAERN Cc1c([C@H](C)NN)cnn1C 127187675 343806814 /nfs/dbraw/zinc/80/68/14/343806814.db2.gz WTNDURHHHCTBFR-YFKPBYRVSA-N 0 0 154.217 0.253 10 0 ACAERN Cc1cnc([C@@H](C)NN)cn1 127196420 343806835 /nfs/dbraw/zinc/80/68/35/343806835.db2.gz BDMWTYFCOYBXMP-ZCFIWIBFSA-N 0 0 152.201 0.309 10 0 ACAERN CC(=O)c1csc(CO)n1 127194729 343806844 /nfs/dbraw/zinc/80/68/44/343806844.db2.gz LIDBYKAYUWETRJ-UHFFFAOYSA-N 0 0 157.194 0.838 10 0 ACAERN C[C@H](NN)c1ccnnc1 127189727 343806851 /nfs/dbraw/zinc/80/68/51/343806851.db2.gz GMIJRNRBRFOPSG-YFKPBYRVSA-N 0 0 138.174 0.001 10 0 ACAERN Cc1nc([C@H]2OC(N)=NC2=O)cs1 127186961 343806863 /nfs/dbraw/zinc/80/68/63/343806863.db2.gz PNWMTGHPOFQKNG-RXMQYKEDSA-N 0 0 197.219 0.364 10 0 ACAERN NC1=NC(=O)[C@H](c2cscn2)O1 127187648 343806918 /nfs/dbraw/zinc/80/69/18/343806918.db2.gz SUXVWQSGVZWJMP-BYPYZUCNSA-N 0 0 183.192 0.056 10 0 ACAERN Cc1cc([C@@H](C)NN)n(C)n1 127201190 343806959 /nfs/dbraw/zinc/80/69/59/343806959.db2.gz RKDOKKTVXJWIFG-ZCFIWIBFSA-N 0 0 154.217 0.253 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H](C)NN)O1 127220997 343807406 /nfs/dbraw/zinc/80/74/06/343807406.db2.gz MQHKQRJUSMDTJZ-QYNIQEEDSA-N 0 0 144.218 0.406 10 0 ACAERN C[C@H]([NH3+])c1cnc(CO)s1 127206356 343807445 /nfs/dbraw/zinc/80/74/45/343807445.db2.gz XCBKYARGXWWKFU-BYPYZUCNSA-N 0 0 158.226 0.655 10 0 ACAERN CCc1nnc(C)cc1[C@H](C)NN 127224589 343807792 /nfs/dbraw/zinc/80/77/92/343807792.db2.gz FVDZZWUJAFMXBU-ZETCQYMHSA-N 0 0 180.255 0.872 10 0 ACAERN Nc1csc(CO)n1 127230396 343807795 /nfs/dbraw/zinc/80/77/95/343807795.db2.gz LOSGRKLOYQZBGJ-UHFFFAOYSA-N 0 0 130.172 0.218 10 0 ACAERN C[C@@H](NN)[C@H]1CCSC1 127234531 343807806 /nfs/dbraw/zinc/80/78/06/343807806.db2.gz KSWJSWUKLQOPRQ-RITPCOANSA-N 0 0 146.259 0.591 10 0 ACAERN C[C@@H]1C[C@@H]([C@@H](C)NN)CO1 127225322 343807820 /nfs/dbraw/zinc/80/78/20/343807820.db2.gz PVXOXVFKNPFFTD-FSDSQADBSA-N 0 0 144.218 0.263 10 0 ACAERN C[C@@H]1CCO[C@@H]1[C@@H](C)NN 127223327 343807823 /nfs/dbraw/zinc/80/78/23/343807823.db2.gz WRKPOTOFAAWEFF-QYNIQEEDSA-N 0 0 144.218 0.263 10 0 ACAERN CCc1nnc(C)cc1[C@@H](C)NN 127224334 343807912 /nfs/dbraw/zinc/80/79/12/343807912.db2.gz FVDZZWUJAFMXBU-SSDOTTSWSA-N 0 0 180.255 0.872 10 0 ACAERN Cc1sc(CO)nc1N 127230917 343807932 /nfs/dbraw/zinc/80/79/32/343807932.db2.gz JLKDWFBMHFMQSC-UHFFFAOYSA-N 0 0 144.199 0.526 10 0 ACAERN C[C@@H](NN)[C@@H]1CCSC1 127234103 343807951 /nfs/dbraw/zinc/80/79/51/343807951.db2.gz KSWJSWUKLQOPRQ-PHDIDXHHSA-N 0 0 146.259 0.591 10 0 ACAERN C[C@@H](O)c1cnc(CO)s1 127221352 343807956 /nfs/dbraw/zinc/80/79/56/343807956.db2.gz NMQOKIRZOPWNOR-SCSAIBSYSA-N 0 0 159.210 0.689 10 0 ACAERN Cn1nccc1-c1cnc(N)nc1 127236361 343807964 /nfs/dbraw/zinc/80/79/64/343807964.db2.gz LRMQSFLNHJCXIV-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@H](NN)[C@@H]1CCSC1 127233879 343807983 /nfs/dbraw/zinc/80/79/83/343807983.db2.gz KSWJSWUKLQOPRQ-NTSWFWBYSA-N 0 0 146.259 0.591 10 0 ACAERN Cn1c(C2CCCC2)c(N)c(=O)n1C 127237108 343808025 /nfs/dbraw/zinc/80/80/25/343808025.db2.gz MQJUGZNWILOKGN-UHFFFAOYSA-N 0 0 195.266 0.964 10 0 ACAERN O=C1C[C@@H](CC2CCC2)C(=O)N1 127263465 343808332 /nfs/dbraw/zinc/80/83/32/343808332.db2.gz QPANDOHREQMHLM-SSDOTTSWSA-N 0 0 167.208 0.839 10 0 ACAERN O=C([O-])CC[N@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 127297015 343808922 /nfs/dbraw/zinc/80/89/22/343808922.db2.gz KDOUXOPANXVJIK-XHNCKOQMSA-N 0 0 199.250 0.164 10 0 ACAERN C[C@H](O)CCN(C)c1cccnn1 127277187 343808962 /nfs/dbraw/zinc/80/89/62/343808962.db2.gz HWOCVROPFPAWOM-QMMMGPOBSA-N 0 0 181.239 0.684 10 0 ACAERN C[C@@H](O)CCN(C)c1cccnn1 127277449 343808985 /nfs/dbraw/zinc/80/89/85/343808985.db2.gz HWOCVROPFPAWOM-MRVPVSSYSA-N 0 0 181.239 0.684 10 0 ACAERN O=C([O-])CC[N@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 127296794 343809141 /nfs/dbraw/zinc/80/91/41/343809141.db2.gz KDOUXOPANXVJIK-CIUDSAMLSA-N 0 0 199.250 0.164 10 0 ACAERN O=C([O-])CC[N@@H+]1C[C@H]2[C@H](O)CC[C@H]2C1 127297428 343809203 /nfs/dbraw/zinc/80/92/03/343809203.db2.gz KDOUXOPANXVJIK-DJLDLDEBSA-N 0 0 199.250 0.164 10 0 ACAERN CN(C(N)=S)C1CCC1 127283946 343809298 /nfs/dbraw/zinc/80/92/98/343809298.db2.gz NUISBLSVHMFUPT-UHFFFAOYSA-N 0 0 144.243 0.714 10 0 ACAERN O=C(Nc1cnoc1)N[C@H]1CCOC1 127328494 343809613 /nfs/dbraw/zinc/80/96/13/343809613.db2.gz UHVNIXCTZZCCPU-LURJTMIESA-N 0 0 197.194 0.585 10 0 ACAERN O=C(Nc1cnoc1)NC1CC1 127323741 343809667 /nfs/dbraw/zinc/80/96/67/343809667.db2.gz DJWDGHXWVCDRCH-UHFFFAOYSA-N 0 0 167.168 0.959 10 0 ACAERN CCNC(=O)Nc1cnoc1 127325185 343809707 /nfs/dbraw/zinc/80/97/07/343809707.db2.gz PHOYWJMVCRVQRH-UHFFFAOYSA-N 0 0 155.157 0.816 10 0 ACAERN CNC(=O)Nc1cnoc1 127328785 343809814 /nfs/dbraw/zinc/80/98/14/343809814.db2.gz GCNCDBDDJJKSCX-UHFFFAOYSA-N 0 0 141.130 0.426 10 0 ACAERN CNC(=O)NCc1cnc(C)cn1 127305954 343809901 /nfs/dbraw/zinc/80/99/01/343809901.db2.gz XPBXXVLXJWYDPT-UHFFFAOYSA-N 0 0 180.211 0.214 10 0 ACAERN O=C(Nc1cnoc1)N[C@@H]1CCOC1 127328235 343809952 /nfs/dbraw/zinc/80/99/52/343809952.db2.gz UHVNIXCTZZCCPU-ZCFIWIBFSA-N 0 0 197.194 0.585 10 0 ACAERN O=C(NC1CCC1)N1CC[C@@H](O)C1 127329248 343810254 /nfs/dbraw/zinc/81/02/54/343810254.db2.gz UMUIFRJRFGCOLC-MRVPVSSYSA-N 0 0 184.239 0.315 10 0 ACAERN O=C(NC1CCC1)N1CC[C@H](O)C1 127329008 343810334 /nfs/dbraw/zinc/81/03/34/343810334.db2.gz UMUIFRJRFGCOLC-QMMMGPOBSA-N 0 0 184.239 0.315 10 0 ACAERN CSC[C@H](C)NC(N)=S 127407857 343810771 /nfs/dbraw/zinc/81/07/71/343810771.db2.gz COBDEYPITTZZSO-BYPYZUCNSA-N 0 0 164.299 0.571 10 0 ACAERN CSC[C@@H](C)NC(N)=S 127408075 343810783 /nfs/dbraw/zinc/81/07/83/343810783.db2.gz COBDEYPITTZZSO-SCSAIBSYSA-N 0 0 164.299 0.571 10 0 ACAERN CCN(C)C(=O)N1CCN(C)[C@@H](C)C1 127365016 343810986 /nfs/dbraw/zinc/81/09/86/343810986.db2.gz MESIOAZMXYHGQX-VIFPVBQESA-N 0 0 199.298 0.694 10 0 ACAERN CCN(C)C(=O)N1CCN(C)[C@H](C)C1 127364859 343811087 /nfs/dbraw/zinc/81/10/87/343811087.db2.gz MESIOAZMXYHGQX-SECBINFHSA-N 0 0 199.298 0.694 10 0 ACAERN CCc1cc(=O)[nH]c(-c2cn[nH]n2)n1 127369378 343811177 /nfs/dbraw/zinc/81/11/77/343811177.db2.gz BUOWEASRLWQUOT-UHFFFAOYSA-N 0 0 191.194 0.117 10 0 ACAERN C[C@@H](C(N)=O)n1cnc2c1CCCC2 127372849 343811285 /nfs/dbraw/zinc/81/12/85/343811285.db2.gz WOJYCYHFQYMEFR-ZETCQYMHSA-N 0 0 193.250 0.808 10 0 ACAERN CCNC(=O)N1CCN(C)[C@@H](C)C1 127363027 343811290 /nfs/dbraw/zinc/81/12/90/343811290.db2.gz MTFAZWDRQBAPJE-QMMMGPOBSA-N 0 0 185.271 0.352 10 0 ACAERN CCNC(=O)N1CCN(C)[C@H](C)C1 127362761 343811306 /nfs/dbraw/zinc/81/13/06/343811306.db2.gz MTFAZWDRQBAPJE-MRVPVSSYSA-N 0 0 185.271 0.352 10 0 ACAERN Cc1nc(-c2cn[nH]n2)[nH]c(=O)c1C 127369862 343811357 /nfs/dbraw/zinc/81/13/57/343811357.db2.gz RKNXNDOJIZQTJH-UHFFFAOYSA-N 0 0 191.194 0.172 10 0 ACAERN C[C@H](C(N)=O)n1cnc2c1CCCC2 127373056 343811362 /nfs/dbraw/zinc/81/13/62/343811362.db2.gz WOJYCYHFQYMEFR-SSDOTTSWSA-N 0 0 193.250 0.808 10 0 ACAERN CNC(=O)N(C)C[C@@H]1C[C@H]1C 127420619 343811483 /nfs/dbraw/zinc/81/14/83/343811483.db2.gz URRQCVLCVMSQNI-RQJHMYQMSA-N 0 0 156.229 0.914 10 0 ACAERN CNC(=O)N(C)C[C@@H]1C[C@@H]1C 127420862 343811593 /nfs/dbraw/zinc/81/15/93/343811593.db2.gz URRQCVLCVMSQNI-BQBZGAKWSA-N 0 0 156.229 0.914 10 0 ACAERN Cc1nc([C@]2(N)C[C@@H](C)N(C)C2)no1 127449226 343811696 /nfs/dbraw/zinc/81/16/96/343811696.db2.gz MMGAULJCRCJFMU-MUWHJKNJSA-N 0 0 196.254 0.256 10 0 ACAERN CNC(=O)N(C)C[C@H]1C[C@@H]1C 127420380 343811807 /nfs/dbraw/zinc/81/18/07/343811807.db2.gz URRQCVLCVMSQNI-NKWVEPMBSA-N 0 0 156.229 0.914 10 0 ACAERN CNC(=O)N(C)C[C@H]1C[C@H]1C 127420136 343811826 /nfs/dbraw/zinc/81/18/26/343811826.db2.gz URRQCVLCVMSQNI-RNFRBKRXSA-N 0 0 156.229 0.914 10 0 ACAERN Cc1nc([C@@]2(N)C[C@@H](C)N(C)C2)no1 127449466 343811830 /nfs/dbraw/zinc/81/18/30/343811830.db2.gz MMGAULJCRCJFMU-HZGVNTEJSA-N 0 0 196.254 0.256 10 0 ACAERN Cc1nc([C@]2(N)C[C@H](C)N(C)C2)no1 127448794 343811918 /nfs/dbraw/zinc/81/19/18/343811918.db2.gz MMGAULJCRCJFMU-RCOVLWMOSA-N 0 0 196.254 0.256 10 0 ACAERN O=C(NCc1c[nH]cn1)NC1CCC1 127518607 343813044 /nfs/dbraw/zinc/81/30/44/343813044.db2.gz ANXSIWFSVUGWTQ-UHFFFAOYSA-N 0 0 194.238 0.761 10 0 ACAERN C[C@]1(C(=O)[N-]C#N)CCCC[NH2+]1 127537736 343813256 /nfs/dbraw/zinc/81/32/56/343813256.db2.gz FJMLVBBRNRRZHP-MRVPVSSYSA-N 0 0 167.212 0.116 10 0 ACAERN CSC[C@H](C)NC#N 127532440 343813358 /nfs/dbraw/zinc/81/33/58/343813358.db2.gz LZIYSDDLGMXECR-YFKPBYRVSA-N 0 0 130.216 0.809 10 0 ACAERN C[C@@]1(C(=O)[N-]C#N)CCCC[NH2+]1 127537951 343813472 /nfs/dbraw/zinc/81/34/72/343813472.db2.gz FJMLVBBRNRRZHP-QMMMGPOBSA-N 0 0 167.212 0.116 10 0 ACAERN CSC[C@@H](C)NC#N 127532658 343813506 /nfs/dbraw/zinc/81/35/06/343813506.db2.gz LZIYSDDLGMXECR-RXMQYKEDSA-N 0 0 130.216 0.809 10 0 ACAERN C[C@]1(c2nc(N)no2)CCCCN1 127580187 343814491 /nfs/dbraw/zinc/81/44/91/343814491.db2.gz FIYQMCUTIVSYBX-MRVPVSSYSA-N 0 0 182.227 0.641 10 0 ACAERN CC(=O)Nc1ccc(N)c(CO)c1 127595068 343814508 /nfs/dbraw/zinc/81/45/08/343814508.db2.gz QWUDZFZVWQFZNJ-UHFFFAOYSA-N 0 0 180.207 0.720 10 0 ACAERN CCOC(=O)[C@H](O)CC1CC1 127575231 343814576 /nfs/dbraw/zinc/81/45/76/343814576.db2.gz CTQKNWITPRXDHM-SSDOTTSWSA-N 0 0 158.197 0.711 10 0 ACAERN CCOC(=O)[C@@H](O)CC1CC1 127575461 343814597 /nfs/dbraw/zinc/81/45/97/343814597.db2.gz CTQKNWITPRXDHM-ZETCQYMHSA-N 0 0 158.197 0.711 10 0 ACAERN C[C@@]1(c2nc(N)no2)CCCCN1 127580411 343814651 /nfs/dbraw/zinc/81/46/51/343814651.db2.gz FIYQMCUTIVSYBX-QMMMGPOBSA-N 0 0 182.227 0.641 10 0 ACAERN CNC(=O)N1C[C@H](C)[C@@H](C)C1 127614504 343815074 /nfs/dbraw/zinc/81/50/74/343815074.db2.gz HOSWCHNHPMAGDG-BQBZGAKWSA-N 0 0 156.229 0.914 10 0 ACAERN Nc1cccc(N)c1CO 127603149 343815204 /nfs/dbraw/zinc/81/52/04/343815204.db2.gz ZJRAQHULMYRRQG-UHFFFAOYSA-N 0 0 138.170 0.343 10 0 ACAERN COc1ccc(F)c(N)c1CO 127604279 343815291 /nfs/dbraw/zinc/81/52/91/343815291.db2.gz WCCAYZQALMSLHC-UHFFFAOYSA-N 0 0 171.171 0.909 10 0 ACAERN COc1cc(F)cc(CO)c1N 127601711 343815294 /nfs/dbraw/zinc/81/52/94/343815294.db2.gz HNRWTLGHZXIIOC-UHFFFAOYSA-N 0 0 171.171 0.909 10 0 ACAERN CNC(=O)N1C[C@@H](C)[C@H](C)C1 127614696 343815297 /nfs/dbraw/zinc/81/52/97/343815297.db2.gz HOSWCHNHPMAGDG-RNFRBKRXSA-N 0 0 156.229 0.914 10 0 ACAERN CN(c1ncc(CO)cn1)C1CCC1 127606939 343815323 /nfs/dbraw/zinc/81/53/23/343815323.db2.gz LVDAKEMVLXQSHF-UHFFFAOYSA-N 0 0 193.250 0.958 10 0 ACAERN Cc1nsc(NC(=O)N(C)C)n1 127638493 343815611 /nfs/dbraw/zinc/81/56/11/343815611.db2.gz OWUFSQAULBEODJ-UHFFFAOYSA-N 0 0 186.240 0.940 10 0 ACAERN C[C@@]1(C(=O)[O-])CCCC[N@@H+]1CCN 127628283 343815682 /nfs/dbraw/zinc/81/56/82/343815682.db2.gz YWTPOVJYNYYPIH-VIFPVBQESA-N 0 0 186.255 0.274 10 0 ACAERN C[C@@]1(C(=O)[O-])CCCC[N@@H+]1CCO 127629213 343815737 /nfs/dbraw/zinc/81/57/37/343815737.db2.gz DPVCMEUSBVHCQG-VIFPVBQESA-N 0 0 187.239 0.308 10 0 ACAERN OC1CN(c2ccc3c(n2)CCC3)C1 127637365 343815753 /nfs/dbraw/zinc/81/57/53/343815753.db2.gz YFYLSXKLVZNVHY-UHFFFAOYSA-N 0 0 190.246 0.751 10 0 ACAERN C[C@]1(C(=O)[O-])CCCC[N@@H+]1CCN 127628035 343815792 /nfs/dbraw/zinc/81/57/92/343815792.db2.gz YWTPOVJYNYYPIH-SECBINFHSA-N 0 0 186.255 0.274 10 0 ACAERN C[C@]1(C(=O)[O-])CCCC[N@@H+]1CCO 127628999 343815810 /nfs/dbraw/zinc/81/58/10/343815810.db2.gz DPVCMEUSBVHCQG-SECBINFHSA-N 0 0 187.239 0.308 10 0 ACAERN Cn1nccc1[C@@H](N)C(F)(F)F 127620781 343815821 /nfs/dbraw/zinc/81/58/21/343815821.db2.gz PJEQSFMTXZHFMA-RXMQYKEDSA-N 0 0 179.145 0.982 10 0 ACAERN CNC(=O)N(C)[C@@H]1CCO[C@H]1C 127647394 343816318 /nfs/dbraw/zinc/81/63/18/343816318.db2.gz CEOZPJASUPWNJD-NKWVEPMBSA-N 0 0 172.228 0.435 10 0 ACAERN CNC(=O)N(C)[C@@H]1CCO[C@@H]1C 127647169 343816445 /nfs/dbraw/zinc/81/64/45/343816445.db2.gz CEOZPJASUPWNJD-RNFRBKRXSA-N 0 0 172.228 0.435 10 0 ACAERN C[C@H]1C[NH+](CC(=O)[O-])C[C@H](C)N1C 127673863 343816453 /nfs/dbraw/zinc/81/64/53/343816453.db2.gz AGWUOIWRLUNZAX-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN C[C@@]1(c2n[nH]c(=O)[n-]2)CCCC[NH2+]1 127654739 343816472 /nfs/dbraw/zinc/81/64/72/343816472.db2.gz DKFJRCJISBXJCF-QMMMGPOBSA-N 0 0 182.227 0.087 10 0 ACAERN CNC(=O)N(C)[C@H]1CCO[C@@H]1C 127647593 343816558 /nfs/dbraw/zinc/81/65/58/343816558.db2.gz CEOZPJASUPWNJD-RQJHMYQMSA-N 0 0 172.228 0.435 10 0 ACAERN CNC(=O)N(C)[C@H]1CCO[C@H]1C 127647809 343816584 /nfs/dbraw/zinc/81/65/84/343816584.db2.gz CEOZPJASUPWNJD-BQBZGAKWSA-N 0 0 172.228 0.435 10 0 ACAERN C[C@]1(c2n[nH]c(=O)[n-]2)CCCC[NH2+]1 127654473 343816587 /nfs/dbraw/zinc/81/65/87/343816587.db2.gz DKFJRCJISBXJCF-MRVPVSSYSA-N 0 0 182.227 0.087 10 0 ACAERN NS(=O)(=O)c1ccc2c(n1)CCC2 127640757 343816600 /nfs/dbraw/zinc/81/66/00/343816600.db2.gz YPLWJGWIKKJJHN-UHFFFAOYSA-N 0 0 198.247 0.218 10 0 ACAERN CSC[C@@H](C)N1CCC(=O)C1=O 127689297 343816990 /nfs/dbraw/zinc/81/69/90/343816990.db2.gz ZXWRMYDROUYVMP-ZCFIWIBFSA-N 0 0 187.264 0.539 10 0 ACAERN C[C@@H]1C[NH+](CC(=O)[O-])C[C@@H](C)N1C 127674094 343817015 /nfs/dbraw/zinc/81/70/15/343817015.db2.gz AGWUOIWRLUNZAX-HTQZYQBOSA-N 0 0 186.255 0.095 10 0 ACAERN CCNC(=O)NN1CCCCC1 127687023 343817036 /nfs/dbraw/zinc/81/70/36/343817036.db2.gz VJIJSIKWGLWESG-UHFFFAOYSA-N 0 0 171.244 0.706 10 0 ACAERN CSC[C@H](C)N1CCC(=O)C1=O 127689083 343817118 /nfs/dbraw/zinc/81/71/18/343817118.db2.gz ZXWRMYDROUYVMP-LURJTMIESA-N 0 0 187.264 0.539 10 0 ACAERN CC1=NN=CC1=C1NC(=S)N(C)N1 127728611 343817433 /nfs/dbraw/zinc/81/74/33/343817433.db2.gz VUTHFYMNGFYWME-UHFFFAOYSA-N 0 0 195.251 0.802 10 0 ACAERN Cn1nc([C@H]2CCCO2)[nH]c1=S 127735972 343817439 /nfs/dbraw/zinc/81/74/39/343817439.db2.gz KGBWRLOUSNVVBM-RXMQYKEDSA-N 0 0 185.252 0.955 10 0 ACAERN C[C@@H]1C[C@](C(=O)[O-])([NH+](C)C)CN1C 127707922 343817498 /nfs/dbraw/zinc/81/74/98/343817498.db2.gz NOXKYCGWHLDNAH-APPZFPTMSA-N 0 0 186.255 0.095 10 0 ACAERN O=C(NN1CCOCC1)N1CCCC1 127699454 343817511 /nfs/dbraw/zinc/81/75/11/343817511.db2.gz VODPCHASBQADTP-UHFFFAOYSA-N 0 0 199.254 0.039 10 0 ACAERN C[C@H]1C[C@@](C(=O)[O-])([NH+](C)C)CN1C 127707675 343817520 /nfs/dbraw/zinc/81/75/20/343817520.db2.gz NOXKYCGWHLDNAH-IONNQARKSA-N 0 0 186.255 0.095 10 0 ACAERN Cn1nc(-c2csnn2)[nH]c1=S 127729999 343817555 /nfs/dbraw/zinc/81/75/55/343817555.db2.gz PDQKTSLYTKREDP-UHFFFAOYSA-N 0 0 199.264 0.622 10 0 ACAERN C[C@@H](O)Cn1c2c(ccc1=O)CCC2 127712023 343817568 /nfs/dbraw/zinc/81/75/68/343817568.db2.gz OXYGUGCJWHOKND-MRVPVSSYSA-N 0 0 193.246 0.718 10 0 ACAERN C[C@H]1C[C@](C(=O)[O-])([NH+](C)C)CN1C 127708164 343817700 /nfs/dbraw/zinc/81/77/00/343817700.db2.gz NOXKYCGWHLDNAH-CBAPKCEASA-N 0 0 186.255 0.095 10 0 ACAERN Cn1nc(-c2cc[nH]n2)[nH]c1=S 127728331 343817742 /nfs/dbraw/zinc/81/77/42/343817742.db2.gz LOQNEEJNSYOCHQ-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN CC(=O)Cn1c2c(ccc1=O)CCC2 127706075 343817774 /nfs/dbraw/zinc/81/77/74/343817774.db2.gz FMNRAUWKEOVDMI-UHFFFAOYSA-N 0 0 191.230 0.926 10 0 ACAERN C[C@H](O)Cn1c2c(ccc1=O)CCC2 127712223 343817863 /nfs/dbraw/zinc/81/78/63/343817863.db2.gz OXYGUGCJWHOKND-QMMMGPOBSA-N 0 0 193.246 0.718 10 0 ACAERN C[C@@H]1C[C@@](C(=O)[O-])([NH+](C)C)CN1C 127707408 343817879 /nfs/dbraw/zinc/81/78/79/343817879.db2.gz NOXKYCGWHLDNAH-VXNVDRBHSA-N 0 0 186.255 0.095 10 0 ACAERN Cn1nc([C@@H]2CCCO2)[nH]c1=S 127735730 343817926 /nfs/dbraw/zinc/81/79/26/343817926.db2.gz KGBWRLOUSNVVBM-YFKPBYRVSA-N 0 0 185.252 0.955 10 0 ACAERN CO[C@@H](C)c1nn(C)c(=S)[nH]1 127746074 343818119 /nfs/dbraw/zinc/81/81/19/343818119.db2.gz MEQOKJNVBKXMON-BYPYZUCNSA-N 0 0 173.241 0.811 10 0 ACAERN Cn1nc(C[C@@H]2CCCO2)[nH]c1=S 127741541 343818133 /nfs/dbraw/zinc/81/81/33/343818133.db2.gz FUEUGEJRUCEYQI-LURJTMIESA-N 0 0 199.279 0.825 10 0 ACAERN Cn1nc([C@H]2CCCOC2)[nH]c1=S 127740370 343818136 /nfs/dbraw/zinc/81/81/36/343818136.db2.gz RFQJYWNSTOZIQI-LURJTMIESA-N 0 0 199.279 0.998 10 0 ACAERN Cn1nc(-c2ccon2)[nH]c1=S 127751737 343818215 /nfs/dbraw/zinc/81/82/15/343818215.db2.gz GHVVYSXPINPFIJ-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN C[C@@H](O)CCc1nn(C)c(=S)[nH]1 127753868 343818253 /nfs/dbraw/zinc/81/82/53/343818253.db2.gz BTBVYWFUDXJMQJ-RXMQYKEDSA-N 0 0 187.268 0.417 10 0 ACAERN CO[C@H](C)c1nn(C)c(=S)[nH]1 127746346 343818334 /nfs/dbraw/zinc/81/83/34/343818334.db2.gz MEQOKJNVBKXMON-SCSAIBSYSA-N 0 0 173.241 0.811 10 0 ACAERN C[C@H](O)c1nn(C)c(=S)[nH]1 127753388 343818338 /nfs/dbraw/zinc/81/83/38/343818338.db2.gz PPXSGZPJDSCURR-VKHMYHEASA-N 0 0 159.214 0.157 10 0 ACAERN Cn1nccc1-c1nn(C)c(=S)[nH]1 127764533 343818353 /nfs/dbraw/zinc/81/83/53/343818353.db2.gz YVNDWIMCYBRVJQ-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN Cn1nc(C[C@H]2CCCO2)[nH]c1=S 127741737 343818443 /nfs/dbraw/zinc/81/84/43/343818443.db2.gz FUEUGEJRUCEYQI-ZCFIWIBFSA-N 0 0 199.279 0.825 10 0 ACAERN C[C@H](O)CCc1nn(C)c(=S)[nH]1 127753615 343818462 /nfs/dbraw/zinc/81/84/62/343818462.db2.gz BTBVYWFUDXJMQJ-YFKPBYRVSA-N 0 0 187.268 0.417 10 0 ACAERN Cn1nc([C@@H]2CCCOC2)[nH]c1=S 127740155 343818616 /nfs/dbraw/zinc/81/86/16/343818616.db2.gz RFQJYWNSTOZIQI-ZCFIWIBFSA-N 0 0 199.279 0.998 10 0 ACAERN COCCc1nn(C)c(=S)[nH]1 127763781 343818637 /nfs/dbraw/zinc/81/86/37/343818637.db2.gz QFAQVFPUEPBWBH-UHFFFAOYSA-N 0 0 173.241 0.293 10 0 ACAERN C[C@@H]1C/C(=C2\CC(=O)NC2=O)C[N@@H+]1C 127783575 343818854 /nfs/dbraw/zinc/81/88/54/343818854.db2.gz LCEFJZWHXDTCRG-VALLEEFXSA-N 0 0 194.234 0.054 10 0 ACAERN Cn1cc(-c2nn(C)c(=S)[nH]2)cn1 127787935 343818873 /nfs/dbraw/zinc/81/88/73/343818873.db2.gz BHSQHALCPNIWQY-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN C[C@@H](O)c1nn(C)c(=S)[nH]1 127776255 343818883 /nfs/dbraw/zinc/81/88/83/343818883.db2.gz PPXSGZPJDSCURR-GSVOUGTGSA-N 0 0 159.214 0.157 10 0 ACAERN CSCc1nn(C)c(=S)[nH]1 127792005 343818890 /nfs/dbraw/zinc/81/88/90/343818890.db2.gz OCJBKTYVGALMES-UHFFFAOYSA-N 0 0 175.282 0.967 10 0 ACAERN C[C@H]1C[C@H]([N@H+](C)CC(=O)[O-])CN1C 127798759 343818937 /nfs/dbraw/zinc/81/89/37/343818937.db2.gz CABNDVTXXCUFFP-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN C[C@H]1C/C(=C2\CC(=O)NC2=O)C[N@@H+]1C 127783803 343818955 /nfs/dbraw/zinc/81/89/55/343818955.db2.gz LCEFJZWHXDTCRG-WXIAHEHCSA-N 0 0 194.234 0.054 10 0 ACAERN CN(C)Cc1nn(C)c(=S)[nH]1 127777694 343819081 /nfs/dbraw/zinc/81/90/81/343819081.db2.gz LERLUGBKAPFUJK-UHFFFAOYSA-N 0 0 172.257 0.165 10 0 ACAERN Cn1nc([C@H]2CCOC2)[nH]c1=S 127789895 343819093 /nfs/dbraw/zinc/81/90/93/343819093.db2.gz PNKKOHQPYJZCBZ-YFKPBYRVSA-N 0 0 185.252 0.608 10 0 ACAERN Cn1nc([C@@H]2CCOC2)[nH]c1=S 127789662 343819094 /nfs/dbraw/zinc/81/90/94/343819094.db2.gz PNKKOHQPYJZCBZ-RXMQYKEDSA-N 0 0 185.252 0.608 10 0 ACAERN COc1nn(C)c(=S)[nH]1 127793941 343819116 /nfs/dbraw/zinc/81/91/16/343819116.db2.gz LBHFYYAEDVKXPD-UHFFFAOYSA-N 0 0 145.187 0.112 10 0 ACAERN Cn1nc(C(C)(C)CO)[nH]c1=S 127777452 343819150 /nfs/dbraw/zinc/81/91/50/343819150.db2.gz VNWZNFNURKVNBO-UHFFFAOYSA-N 0 0 187.268 0.374 10 0 ACAERN CO[C@H](C)Cc1noc(N)n1 127767915 343819176 /nfs/dbraw/zinc/81/91/76/343819176.db2.gz PRSVOJJCJAXABN-SCSAIBSYSA-N 0 0 157.173 0.229 10 0 ACAERN C[C@H]1CN(/C=C/C(=O)[O-])C[C@@H](C)[N@@H+]1C 127774984 343819188 /nfs/dbraw/zinc/81/91/88/343819188.db2.gz SYNZHKRIVWRQDI-ZZGNMTITSA-N 0 0 198.266 0.609 10 0 ACAERN C[C@@H]1C[C@H]([N@H+](C)CC(=O)[O-])CN1C 127798578 343819206 /nfs/dbraw/zinc/81/92/06/343819206.db2.gz CABNDVTXXCUFFP-SFYZADRCSA-N 0 0 186.255 0.095 10 0 ACAERN CCOCc1nn(C)c(=S)[nH]1 127775775 343819211 /nfs/dbraw/zinc/81/92/11/343819211.db2.gz RHSFJVAURNLJMX-UHFFFAOYSA-N 0 0 173.241 0.640 10 0 ACAERN CSC[C@H](C)NC(=S)NN 127793795 343819253 /nfs/dbraw/zinc/81/92/53/343819253.db2.gz KOHDJDHBOUOBRE-BYPYZUCNSA-N 0 0 179.314 0.076 10 0 ACAERN Cn1nc(-c2cnns2)[nH]c1=S 127805289 343819532 /nfs/dbraw/zinc/81/95/32/343819532.db2.gz QRFQZMXQCIYYSD-UHFFFAOYSA-N 0 0 199.264 0.622 10 0 ACAERN CO[C@H](C)Cc1nc(N)c(C)c(=O)[nH]1 127818957 343819571 /nfs/dbraw/zinc/81/95/71/343819571.db2.gz LOBKXIYBTJGFRV-RXMQYKEDSA-N 0 0 197.238 0.238 10 0 ACAERN Nc1nc(C[C@H]2CCCCO2)no1 127808395 343819580 /nfs/dbraw/zinc/81/95/80/343819580.db2.gz ZXYHVFRHABNQGB-ZCFIWIBFSA-N 0 0 183.211 0.763 10 0 ACAERN CCCNc1ncnn1C 127811270 343819603 /nfs/dbraw/zinc/81/96/03/343819603.db2.gz ATUGFXKPPOBYMD-UHFFFAOYSA-N 0 0 140.190 0.637 10 0 ACAERN CCNc1ncnn1C 127811037 343819609 /nfs/dbraw/zinc/81/96/09/343819609.db2.gz UBVQOOUMULJJQD-UHFFFAOYSA-N 0 0 126.163 0.247 10 0 ACAERN Nc1nc(C[C@@H]2CCCCO2)no1 127808183 343819615 /nfs/dbraw/zinc/81/96/15/343819615.db2.gz ZXYHVFRHABNQGB-LURJTMIESA-N 0 0 183.211 0.763 10 0 ACAERN CO[C@@H](C)Cc1nc(N)c(C)c(=O)[nH]1 127819185 343819640 /nfs/dbraw/zinc/81/96/40/343819640.db2.gz LOBKXIYBTJGFRV-YFKPBYRVSA-N 0 0 197.238 0.238 10 0 ACAERN C[C@H]1OCC[C@H]1c1nn(C)c(=S)[nH]1 127806484 343819654 /nfs/dbraw/zinc/81/96/54/343819654.db2.gz MMAHORUXCXAPJH-PHDIDXHHSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nn(C)c(=S)[nH]1 127806956 343819656 /nfs/dbraw/zinc/81/96/56/343819656.db2.gz MMAHORUXCXAPJH-RITPCOANSA-N 0 0 199.279 0.996 10 0 ACAERN CCCNc1nnn(C)n1 127810825 343819664 /nfs/dbraw/zinc/81/96/64/343819664.db2.gz FGLMYLOZGQJFBJ-UHFFFAOYSA-N 0 0 141.178 0.032 10 0 ACAERN Cn1nc(C2CCOCC2)[nH]c1=S 127816028 343819681 /nfs/dbraw/zinc/81/96/81/343819681.db2.gz YXZZVNYTMDVGEX-UHFFFAOYSA-N 0 0 199.279 0.998 10 0 ACAERN CO[C@H](C)Cc1ncc(N)cn1 127823335 343819688 /nfs/dbraw/zinc/81/96/88/343819688.db2.gz SZUHNKFQWMHOIH-ZCFIWIBFSA-N 0 0 167.212 0.636 10 0 ACAERN CO[C@@H](C)Cc1ncc(N)cn1 127823106 343819721 /nfs/dbraw/zinc/81/97/21/343819721.db2.gz SZUHNKFQWMHOIH-LURJTMIESA-N 0 0 167.212 0.636 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nn(C)c(=S)[nH]1 127806740 343819726 /nfs/dbraw/zinc/81/97/26/343819726.db2.gz MMAHORUXCXAPJH-NTSWFWBYSA-N 0 0 199.279 0.996 10 0 ACAERN NCc1nc(C[C@H]2CCCCO2)no1 127803814 343819757 /nfs/dbraw/zinc/81/97/57/343819757.db2.gz SRCQJDWDRFXXMU-SSDOTTSWSA-N 0 0 197.238 0.640 10 0 ACAERN C[C@H]1C[C@@H]([N@H+](C)CC(=O)[O-])CN1C 127799203 343819769 /nfs/dbraw/zinc/81/97/69/343819769.db2.gz CABNDVTXXCUFFP-JGVFFNPUSA-N 0 0 186.255 0.095 10 0 ACAERN Cn1nc(C2CC2)[nH]c1=S 127799472 343819797 /nfs/dbraw/zinc/81/97/97/343819797.db2.gz JJXMWHWMVFZBOF-UHFFFAOYSA-N 0 0 155.226 0.981 10 0 ACAERN Cn1nc(C2CC(O)C2)[nH]c1=S 127817565 343819804 /nfs/dbraw/zinc/81/98/04/343819804.db2.gz RGCJEXAJCCNWIQ-UHFFFAOYSA-N 0 0 185.252 0.342 10 0 ACAERN Cn1nc(C(C)(C)O)[nH]c1=S 127814998 343819808 /nfs/dbraw/zinc/81/98/08/343819808.db2.gz YDPOLRUKMHZREP-UHFFFAOYSA-N 0 0 173.241 0.331 10 0 ACAERN Cn1nc(CCCO)[nH]c1=S 127806016 343819813 /nfs/dbraw/zinc/81/98/13/343819813.db2.gz FXOXUSVMAOZDLH-UHFFFAOYSA-N 0 0 173.241 0.029 10 0 ACAERN C[C@@H]1C[C@@H]([N@H+](C)CC(=O)[O-])CN1C 127798972 343819841 /nfs/dbraw/zinc/81/98/41/343819841.db2.gz CABNDVTXXCUFFP-HTQZYQBOSA-N 0 0 186.255 0.095 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nn(C)c(=S)[nH]1 127807165 343819906 /nfs/dbraw/zinc/81/99/06/343819906.db2.gz MMAHORUXCXAPJH-WDSKDSINSA-N 0 0 199.279 0.996 10 0 ACAERN NCc1nc(C[C@@H]2CCCCO2)no1 127803589 343819909 /nfs/dbraw/zinc/81/99/09/343819909.db2.gz SRCQJDWDRFXXMU-ZETCQYMHSA-N 0 0 197.238 0.640 10 0 ACAERN CCN(CC)C(=O)Nc1nnc(C)[nH]1 127846364 343820134 /nfs/dbraw/zinc/82/01/34/343820134.db2.gz MWFXFKBGKPOSOJ-UHFFFAOYSA-N 0 0 197.242 0.987 10 0 ACAERN Cc1nnc(NC(=O)NC2CC2)[nH]1 127851064 343820137 /nfs/dbraw/zinc/82/01/37/343820137.db2.gz QXUVMQBFTCEJNU-UHFFFAOYSA-N 0 0 181.199 0.397 10 0 ACAERN CO[C@@H](C)Cc1nsc(N)n1 127835796 343820148 /nfs/dbraw/zinc/82/01/48/343820148.db2.gz RBUJOXVTJNKIEF-BYPYZUCNSA-N 0 0 173.241 0.698 10 0 ACAERN Cn1nncc1[C@](C)(O)C1CC1 127865861 343820149 /nfs/dbraw/zinc/82/01/49/343820149.db2.gz YKUBXVGKCBLIMT-MRVPVSSYSA-N 0 0 167.212 0.433 10 0 ACAERN Cc1nnc(NC(=O)NC(C)C)[nH]1 127848727 343820181 /nfs/dbraw/zinc/82/01/81/343820181.db2.gz DBRNHRBWWBENCK-UHFFFAOYSA-N 0 0 183.215 0.643 10 0 ACAERN CCCn1nncc1[C@]1(O)CCOC1 127878136 343820197 /nfs/dbraw/zinc/82/01/97/343820197.db2.gz HXHVAVLGQNZNBT-VIFPVBQESA-N 0 0 197.238 0.296 10 0 ACAERN Cc1nnc(NC(=O)N2CCCC2)[nH]1 127844955 343820219 /nfs/dbraw/zinc/82/02/19/343820219.db2.gz UOADZUGKDZPEDK-UHFFFAOYSA-N 0 0 195.226 0.741 10 0 ACAERN Cn1nncc1[C@@](C)(O)C1CC1 127865630 343820255 /nfs/dbraw/zinc/82/02/55/343820255.db2.gz YKUBXVGKCBLIMT-QMMMGPOBSA-N 0 0 167.212 0.433 10 0 ACAERN C[C@H](CO)Nc1cccnc1N 127881211 343820264 /nfs/dbraw/zinc/82/02/64/343820264.db2.gz XQSAGCVLTYJNQX-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN CCCNC(=O)Nc1nnc(C)[nH]1 127850136 343820317 /nfs/dbraw/zinc/82/03/17/343820317.db2.gz DWUMJSFDMHWBIQ-UHFFFAOYSA-N 0 0 183.215 0.645 10 0 ACAERN CO[C@H](C)Cc1nc(O)c(C)c(=O)[nH]1 127844061 343820364 /nfs/dbraw/zinc/82/03/64/343820364.db2.gz DKKKEPYURVTSPZ-RXMQYKEDSA-N 0 0 198.222 0.361 10 0 ACAERN CCNC(=O)Nc1nnc(C)[nH]1 127848951 343820428 /nfs/dbraw/zinc/82/04/28/343820428.db2.gz NCWGSSXTEBDXQY-UHFFFAOYSA-N 0 0 169.188 0.255 10 0 ACAERN CCNC(=O)Nc1nc(C)ns1 127861153 343820577 /nfs/dbraw/zinc/82/05/77/343820577.db2.gz UNWVZASYPZQCDU-UHFFFAOYSA-N 0 0 186.240 0.988 10 0 ACAERN CO[C@H](C)Cc1nsc(N)n1 127836012 343820580 /nfs/dbraw/zinc/82/05/80/343820580.db2.gz RBUJOXVTJNKIEF-SCSAIBSYSA-N 0 0 173.241 0.698 10 0 ACAERN CCCn1nncc1[C@@]1(O)CCOC1 127878327 343820587 /nfs/dbraw/zinc/82/05/87/343820587.db2.gz HXHVAVLGQNZNBT-SECBINFHSA-N 0 0 197.238 0.296 10 0 ACAERN C[C@@H](CO)Nc1cccnc1N 127880963 343820589 /nfs/dbraw/zinc/82/05/89/343820589.db2.gz XQSAGCVLTYJNQX-LURJTMIESA-N 0 0 167.212 0.457 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])C[C@H](C)N(C)C1 127885419 343821028 /nfs/dbraw/zinc/82/10/28/343821028.db2.gz XSQAFWRFFSFEMM-IONNQARKSA-N 0 0 186.255 0.143 10 0 ACAERN Cc1ccc([C@@H](O)c2cnnn2C)o1 127884767 343820832 /nfs/dbraw/zinc/82/08/32/343820832.db2.gz XVEWLYGAVOEJFJ-VIFPVBQESA-N 0 0 193.206 0.798 10 0 ACAERN Cc1ccc([C@H](O)c2cnnn2C)o1 127884510 343820842 /nfs/dbraw/zinc/82/08/42/343820842.db2.gz XVEWLYGAVOEJFJ-SECBINFHSA-N 0 0 193.206 0.798 10 0 ACAERN Cc1nc(NC(=O)CC[C@@H](C)O)n[nH]1 127908371 343820846 /nfs/dbraw/zinc/82/08/46/343820846.db2.gz MDQMOOOMMMMIBS-RXMQYKEDSA-N 0 0 198.226 0.213 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])C[C@@H](C)N(C)C1 127885146 343820999 /nfs/dbraw/zinc/82/09/99/343820999.db2.gz XSQAFWRFFSFEMM-VXNVDRBHSA-N 0 0 186.255 0.143 10 0 ACAERN Cc1nnc(NC(=O)n2ccnc2)[nH]1 127907178 343821127 /nfs/dbraw/zinc/82/11/27/343821127.db2.gz LSBWYTJQJYNIQC-UHFFFAOYSA-N 0 0 192.182 0.390 10 0 ACAERN Cc1nc(NC(=O)CC[C@H](C)O)n[nH]1 127908558 343821133 /nfs/dbraw/zinc/82/11/33/343821133.db2.gz MDQMOOOMMMMIBS-YFKPBYRVSA-N 0 0 198.226 0.213 10 0 ACAERN Cn1nncc1[C@H](O)c1ccccn1 127894979 343821139 /nfs/dbraw/zinc/82/11/39/343821139.db2.gz IKIVFIYVYCCOKJ-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])C[C@H](C)N(C)C1 127884902 343821220 /nfs/dbraw/zinc/82/12/20/343821220.db2.gz XSQAFWRFFSFEMM-CBAPKCEASA-N 0 0 186.255 0.143 10 0 ACAERN Cn1nncc1[C@@H](O)c1ccccn1 127895243 343821244 /nfs/dbraw/zinc/82/12/44/343821244.db2.gz IKIVFIYVYCCOKJ-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN C[C@@H]1CNC(=O)N(C2CCC2)C1=O 127945121 343821667 /nfs/dbraw/zinc/82/16/67/343821667.db2.gz OZCHIMJRBBAUHR-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN Cc1nn(C)cc1Cn1nccc1N 127951550 343821669 /nfs/dbraw/zinc/82/16/69/343821669.db2.gz IMSLRUDUXRFRNT-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN C[C@H]1CC(=O)N(C2CCC2)C(=O)N1 127939684 343821674 /nfs/dbraw/zinc/82/16/74/343821674.db2.gz LGSHIPWOIRQGDU-LURJTMIESA-N 0 0 182.223 0.869 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)NC1CCC1 127931657 343821685 /nfs/dbraw/zinc/82/16/85/343821685.db2.gz QBGOURHHDAJXBS-ZCFIWIBFSA-N 0 0 184.239 0.816 10 0 ACAERN C[C@H]1C(=O)N(C2CCC2)C(=O)N1C 127944901 343821689 /nfs/dbraw/zinc/82/16/89/343821689.db2.gz WBQZKUJMLUHUFV-LURJTMIESA-N 0 0 182.223 0.821 10 0 ACAERN CCCc1cc2[nH]c(=O)cc(O)n2n1 127956223 343821743 /nfs/dbraw/zinc/82/17/43/343821743.db2.gz CAQFQAVDASUFDL-UHFFFAOYSA-N 0 0 193.206 0.681 10 0 ACAERN CC[C@](O)(c1cnnn1C)C1CC1 127962694 343821808 /nfs/dbraw/zinc/82/18/08/343821808.db2.gz HCFIVEHDIWNFRY-SECBINFHSA-N 0 0 181.239 0.823 10 0 ACAERN Cc1nn(C)cc1CNC1COC1 127930190 343821899 /nfs/dbraw/zinc/82/18/99/343821899.db2.gz ZWKLCIHRUFMRPF-UHFFFAOYSA-N 0 0 181.239 0.217 10 0 ACAERN C[C@H]1CNC(=O)N(C2CCC2)C1=O 127945320 343821935 /nfs/dbraw/zinc/82/19/35/343821935.db2.gz OZCHIMJRBBAUHR-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@@](O)(c1cnnn1C)C1CC1 127962501 343821953 /nfs/dbraw/zinc/82/19/53/343821953.db2.gz HCFIVEHDIWNFRY-VIFPVBQESA-N 0 0 181.239 0.823 10 0 ACAERN O=C1CCCN(C(=O)NC2CCC2)C1 127933074 343821980 /nfs/dbraw/zinc/82/19/80/343821980.db2.gz WZJZZZFUBOPSTA-UHFFFAOYSA-N 0 0 196.250 0.913 10 0 ACAERN O=C1CCN(C(=O)NC2CCC2)CC1 127930067 343821991 /nfs/dbraw/zinc/82/19/91/343821991.db2.gz ISQWVHYQFGGQAC-UHFFFAOYSA-N 0 0 196.250 0.913 10 0 ACAERN C[C@@H]1CC(=O)N(C2CCC2)C(=O)N1 127939460 343822035 /nfs/dbraw/zinc/82/20/35/343822035.db2.gz LGSHIPWOIRQGDU-ZCFIWIBFSA-N 0 0 182.223 0.869 10 0 ACAERN CC(=O)[C@H](C)NC(=O)NC1CCC1 127931425 343822045 /nfs/dbraw/zinc/82/20/45/343822045.db2.gz QBGOURHHDAJXBS-LURJTMIESA-N 0 0 184.239 0.816 10 0 ACAERN O=C1CCCNC(=O)N1C1CCC1 127959794 343822069 /nfs/dbraw/zinc/82/20/69/343822069.db2.gz HQUCGFZLQYCPNM-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN CC1(O)CN(C(=O)NC2CCC2)C1 127973653 343822294 /nfs/dbraw/zinc/82/22/94/343822294.db2.gz VMVAKQBNJVYVBA-UHFFFAOYSA-N 0 0 184.239 0.315 10 0 ACAERN O=C(Nc1nc[nH]n1)NC1CCC1 127981101 343822347 /nfs/dbraw/zinc/82/23/47/343822347.db2.gz CBZDUMWYTXFMMH-UHFFFAOYSA-N 0 0 181.199 0.479 10 0 ACAERN O=C(NC1CCC1)NC1CC(O)C1 127974895 343822363 /nfs/dbraw/zinc/82/23/63/343822363.db2.gz RJKAPJVRYKJQIO-UHFFFAOYSA-N 0 0 184.239 0.361 10 0 ACAERN O=C(NCC1CC(O)C1)NC1CCC1 127975145 343822515 /nfs/dbraw/zinc/82/25/15/343822515.db2.gz WVRFHSNGTWAWSS-UHFFFAOYSA-N 0 0 198.266 0.609 10 0 ACAERN CN(c1n[nH]c(N)n1)C1CCC1 128037838 343823352 /nfs/dbraw/zinc/82/33/52/343823352.db2.gz AMMMOQDQNKOZAW-UHFFFAOYSA-N 0 0 167.216 0.376 10 0 ACAERN C[C@@H]1CC[C@@H](N2C[C@H](O)CC2=O)C1 128027485 343823401 /nfs/dbraw/zinc/82/34/01/343823401.db2.gz ZROJOQIMXWMGPQ-IWSPIJDZSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@@H]1CC[C@H](N2C[C@H](O)CC2=O)C1 128027042 343823444 /nfs/dbraw/zinc/82/34/44/343823444.db2.gz ZROJOQIMXWMGPQ-HRDYMLBCSA-N 0 0 183.251 0.768 10 0 ACAERN CC[C@@H]1CC(=O)N(CC)C(=O)N1 128021915 343823508 /nfs/dbraw/zinc/82/35/08/343823508.db2.gz WLTJBMWLMKCAJV-ZCFIWIBFSA-N 0 0 170.212 0.727 10 0 ACAERN CC[C@H]1CC(=O)N(CC)C(=O)N1 128022112 343823695 /nfs/dbraw/zinc/82/36/95/343823695.db2.gz WLTJBMWLMKCAJV-LURJTMIESA-N 0 0 170.212 0.727 10 0 ACAERN CC[C@@H]1CC(=O)N(C2CC2)C(=O)N1 128022316 343823742 /nfs/dbraw/zinc/82/37/42/343823742.db2.gz JAXMLHDPIYRXRV-ZCFIWIBFSA-N 0 0 182.223 0.869 10 0 ACAERN CN(c1cncc(=NN)[nH]1)C1CCC1 128074320 343823908 /nfs/dbraw/zinc/82/39/08/343823908.db2.gz GJYLDHOBGZFIRW-UHFFFAOYSA-N 0 0 193.254 0.751 10 0 ACAERN Cn1nncc1[C@@H](O)c1nccs1 128047211 343823926 /nfs/dbraw/zinc/82/39/26/343823926.db2.gz GEFQOLKQTOOOHP-ZCFIWIBFSA-N 0 0 196.235 0.353 10 0 ACAERN Cn1nncc1C(=O)C[C@@H]1CCCO1 128083801 343824047 /nfs/dbraw/zinc/82/40/47/343824047.db2.gz KRTJBTVAPIEVMC-ZETCQYMHSA-N 0 0 195.222 0.567 10 0 ACAERN Cn1nncc1[C@H](O)c1nccs1 128047016 343824063 /nfs/dbraw/zinc/82/40/63/343824063.db2.gz GEFQOLKQTOOOHP-LURJTMIESA-N 0 0 196.235 0.353 10 0 ACAERN C[C@H]1CC[C@H](NS(C)(=O)=O)C1 128074997 343824282 /nfs/dbraw/zinc/82/42/82/343824282.db2.gz HFXCLLSBYJCBOZ-BQBZGAKWSA-N 0 0 177.269 0.724 10 0 ACAERN CSCC(=O)c1cnnn1C 128100171 343824473 /nfs/dbraw/zinc/82/44/73/343824473.db2.gz VIPPUSMYKPLZTA-UHFFFAOYSA-N 0 0 171.225 0.361 10 0 ACAERN C[C@@H]1CC[C@H](n2nnnc2N)C1 128103152 343824504 /nfs/dbraw/zinc/82/45/04/343824504.db2.gz OAMGEFDIRAFQEY-RITPCOANSA-N 0 0 167.216 0.616 10 0 ACAERN CSC[C@@H](C)NC=O 128094111 343824523 /nfs/dbraw/zinc/82/45/23/343824523.db2.gz CIBKEBGYZIUKCN-RXMQYKEDSA-N 0 0 133.216 0.484 10 0 ACAERN CCC(=O)c1cnnn1C 128086926 343824528 /nfs/dbraw/zinc/82/45/28/343824528.db2.gz QOOMHMUJRHMJAB-UHFFFAOYSA-N 0 0 139.158 0.408 10 0 ACAERN CCCn1nncc1C=O 128105458 343824577 /nfs/dbraw/zinc/82/45/77/343824577.db2.gz KCWAYGUSCPEMBI-UHFFFAOYSA-N 0 0 139.158 0.501 10 0 ACAERN O=C(NC1CCC1)NC1COC1 128102124 343824591 /nfs/dbraw/zinc/82/45/91/343824591.db2.gz UYVOEFVQWVNVPU-UHFFFAOYSA-N 0 0 170.212 0.237 10 0 ACAERN Cn1nncc1C(=O)c1ccco1 128099690 343824609 /nfs/dbraw/zinc/82/46/09/343824609.db2.gz IFZYLGPYAZBNKI-UHFFFAOYSA-N 0 0 177.163 0.639 10 0 ACAERN CCCn1nncc1C(C)=O 128087601 343824642 /nfs/dbraw/zinc/82/46/42/343824642.db2.gz DRZOJAOCIOIFCY-UHFFFAOYSA-N 0 0 153.185 0.891 10 0 ACAERN C[C@H]1CC[C@@H](n2nnnc2N)C1 128103851 343824652 /nfs/dbraw/zinc/82/46/52/343824652.db2.gz OAMGEFDIRAFQEY-NTSWFWBYSA-N 0 0 167.216 0.616 10 0 ACAERN C[C@@H]1CC[C@H](Nc2n[nH]c(N)n2)C1 128096416 343824733 /nfs/dbraw/zinc/82/47/33/343824733.db2.gz FPZWWFCMBVRRSB-RITPCOANSA-N 0 0 181.243 0.987 10 0 ACAERN Cn1nncc1C(=O)C1CCC1 128110067 343824754 /nfs/dbraw/zinc/82/47/54/343824754.db2.gz VHACGTGKEOTRJH-UHFFFAOYSA-N 0 0 165.196 0.798 10 0 ACAERN C[C@H]1CC[C@H](n2nnnc2N)C1 128103376 343824787 /nfs/dbraw/zinc/82/47/87/343824787.db2.gz OAMGEFDIRAFQEY-WDSKDSINSA-N 0 0 167.216 0.616 10 0 ACAERN Cn1nncc1C(=O)[C@]1(C)CCCO1 128138538 343825058 /nfs/dbraw/zinc/82/50/58/343825058.db2.gz FOZQNRMVLSHUCP-VIFPVBQESA-N 0 0 195.222 0.567 10 0 ACAERN CCCCc1nc(N)n(C)n1 128186207 343825720 /nfs/dbraw/zinc/82/57/20/343825720.db2.gz GMGGTIZGIOQGMP-UHFFFAOYSA-N 0 0 154.217 0.740 10 0 ACAERN Cn1nncc1C(=O)[C@@H]1CCOC1 128117263 343825325 /nfs/dbraw/zinc/82/53/25/343825325.db2.gz RVGYZGSILYEHQI-ZCFIWIBFSA-N 0 0 181.195 0.034 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cn(C)nc1C 128158421 343825659 /nfs/dbraw/zinc/82/56/59/343825659.db2.gz KOQQFHNHTNQFCM-SSDOTTSWSA-N 0 0 183.211 0.074 10 0 ACAERN Cc1cncc(-c2nc(N)n(C)n2)c1 128189953 343825689 /nfs/dbraw/zinc/82/56/89/343825689.db2.gz ROXAAWULFBUMFY-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN O=C1NCCC[C@@H]1[C@H]1CCOC1 128164742 343825704 /nfs/dbraw/zinc/82/57/04/343825704.db2.gz NVVFIIWCGOHGKY-JGVFFNPUSA-N 0 0 169.224 0.549 10 0 ACAERN Cn1nncc1C(=O)C1(C)CC1 128141183 343825712 /nfs/dbraw/zinc/82/57/12/343825712.db2.gz ZFYMZWILLUZQIA-UHFFFAOYSA-N 0 0 165.196 0.798 10 0 ACAERN O=C1NCCC[C@H]1[C@@H]1CCOC1 128164524 343825726 /nfs/dbraw/zinc/82/57/26/343825726.db2.gz NVVFIIWCGOHGKY-SFYZADRCSA-N 0 0 169.224 0.549 10 0 ACAERN Cn1nncc1C(=O)[C@@H]1CCCS1 128143878 343825730 /nfs/dbraw/zinc/82/57/30/343825730.db2.gz XKAKPWOCZZSZQX-ZETCQYMHSA-N 0 0 197.263 0.893 10 0 ACAERN Cn1nc(-c2ccccc2O)nc1N 128183329 343825797 /nfs/dbraw/zinc/82/57/97/343825797.db2.gz QWCPJFPSQCHTKR-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN Cn1nc(-c2ccoc2)nc1N 128181251 343825803 /nfs/dbraw/zinc/82/58/03/343825803.db2.gz KEJQEEKQDQLYNE-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN Cn1nncc1C(=O)c1cncs1 128141679 343825809 /nfs/dbraw/zinc/82/58/09/343825809.db2.gz LIQUNHSVONZLCL-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cn1nc(-c2cccc(O)c2)nc1N 128183103 343825873 /nfs/dbraw/zinc/82/58/73/343825873.db2.gz YMZOCTWPYPGTLI-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN Cn1nncc1[C@H](O)C(F)(F)F 128192189 343825875 /nfs/dbraw/zinc/82/58/75/343825875.db2.gz LTXFBTOSWZOKNK-BYPYZUCNSA-N 0 0 181.117 0.411 10 0 ACAERN Cn1nncc1C(=O)C(F)F 128153080 343825887 /nfs/dbraw/zinc/82/58/87/343825887.db2.gz HOBBORTVIJHCKA-UHFFFAOYSA-N 0 0 161.111 0.263 10 0 ACAERN Cc1cc(-c2nc(N)n(C)n2)on1 128186954 343825902 /nfs/dbraw/zinc/82/59/02/343825902.db2.gz FKZKAANXZHWPDD-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cn1nncc1C(=O)C(F)(F)Cl 128153812 343825905 /nfs/dbraw/zinc/82/59/05/343825905.db2.gz FOPUKERLGZEANG-UHFFFAOYSA-N 0 0 195.556 0.829 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cn(C)nc1C 128158238 343825928 /nfs/dbraw/zinc/82/59/28/343825928.db2.gz KOQQFHNHTNQFCM-ZETCQYMHSA-N 0 0 183.211 0.074 10 0 ACAERN O=C1NCCC[C@H]1[C@H]1CCOC1 128164949 343825951 /nfs/dbraw/zinc/82/59/51/343825951.db2.gz NVVFIIWCGOHGKY-YUMQZZPRSA-N 0 0 169.224 0.549 10 0 ACAERN Cn1cc(CNN)c(C(C)(C)C)n1 128152998 343825954 /nfs/dbraw/zinc/82/59/54/343825954.db2.gz FTLWLHXPJIOOGJ-UHFFFAOYSA-N 0 0 182.271 0.681 10 0 ACAERN Cc1occc1C(=O)c1cnnn1C 128158703 343825961 /nfs/dbraw/zinc/82/59/61/343825961.db2.gz SOMGFFXPXFAFIN-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN O=C1NCCC[C@@H]1[C@@H]1CCOC1 128164293 343825987 /nfs/dbraw/zinc/82/59/87/343825987.db2.gz NVVFIIWCGOHGKY-HTQZYQBOSA-N 0 0 169.224 0.549 10 0 ACAERN CCc1nn(C)c(=S)[nH]1 128162006 343825991 /nfs/dbraw/zinc/82/59/91/343825991.db2.gz FVEQJNCDIQYANV-UHFFFAOYSA-N 0 0 143.215 0.666 10 0 ACAERN Cn1nc(CCc2ccco2)nc1N 128209292 343826316 /nfs/dbraw/zinc/82/63/16/343826316.db2.gz XZNLTSACLCHLCU-UHFFFAOYSA-N 0 0 192.222 0.776 10 0 ACAERN Cn1nc([C@@H]2CCCOC2)nc1N 128211887 343826345 /nfs/dbraw/zinc/82/63/45/343826345.db2.gz OBNYLBACQDTIAI-ZCFIWIBFSA-N 0 0 182.227 0.291 10 0 ACAERN CO[C@@H](C)c1nc(N)n(C)n1 128217591 343826362 /nfs/dbraw/zinc/82/63/62/343826362.db2.gz KYFSSGVKLQTRNF-BYPYZUCNSA-N 0 0 156.189 0.105 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(N)n(C)n1 128195477 343826371 /nfs/dbraw/zinc/82/63/71/343826371.db2.gz SPTZFRLLRXJNME-UHNVWZDZSA-N 0 0 152.201 0.521 10 0 ACAERN C[C@@H]1CCO[C@H]1c1nc(N)n(C)n1 128216610 343826382 /nfs/dbraw/zinc/82/63/82/343826382.db2.gz LOFPOARCZSNIAC-PHDIDXHHSA-N 0 0 182.227 0.495 10 0 ACAERN Cn1nc([C@]2(C)CCCO2)nc1N 128215028 343826390 /nfs/dbraw/zinc/82/63/90/343826390.db2.gz FNFSHZIHDDURMB-QMMMGPOBSA-N 0 0 182.227 0.423 10 0 ACAERN C[C@H]1C[C@@H]1c1nc(N)n(C)n1 128195704 343826405 /nfs/dbraw/zinc/82/64/05/343826405.db2.gz SPTZFRLLRXJNME-WHFBIAKZSA-N 0 0 152.201 0.521 10 0 ACAERN C[C@@H]1CCO[C@@H]1c1nc(N)n(C)n1 128216199 343826407 /nfs/dbraw/zinc/82/64/07/343826407.db2.gz LOFPOARCZSNIAC-RITPCOANSA-N 0 0 182.227 0.495 10 0 ACAERN C[C@H]1CCO[C@@H]1c1nc(N)n(C)n1 128216409 343826414 /nfs/dbraw/zinc/82/64/14/343826414.db2.gz LOFPOARCZSNIAC-WDSKDSINSA-N 0 0 182.227 0.495 10 0 ACAERN COC(C)(C)[C@H](O)c1cnnn1C 128226524 343826415 /nfs/dbraw/zinc/82/64/15/343826415.db2.gz GLCPKNJSDVWJIQ-SSDOTTSWSA-N 0 0 185.227 0.274 10 0 ACAERN Cn1nc(-c2cscn2)nc1N 128224712 343826419 /nfs/dbraw/zinc/82/64/19/343826419.db2.gz TZJKWCKQXCFCAB-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN C[C@H]1C[C@H]1c1nc(N)n(C)n1 128196091 343826422 /nfs/dbraw/zinc/82/64/22/343826422.db2.gz SPTZFRLLRXJNME-CRCLSJGQSA-N 0 0 152.201 0.521 10 0 ACAERN CSC[C@H](C)n1nnnc1N 128220826 343826453 /nfs/dbraw/zinc/82/64/53/343826453.db2.gz UCKAQHFRADVRPJ-BYPYZUCNSA-N 0 0 173.245 0.179 10 0 ACAERN CSC[C@@H](C)n1nnnc1N 128221029 343826476 /nfs/dbraw/zinc/82/64/76/343826476.db2.gz UCKAQHFRADVRPJ-SCSAIBSYSA-N 0 0 173.245 0.179 10 0 ACAERN Cn1nc(-c2ccncc2)nc1N 128193547 343826480 /nfs/dbraw/zinc/82/64/80/343826480.db2.gz IRDCHZXVHGIFFW-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1nc(CC(C)(C)C)nc1N 128207824 343826483 /nfs/dbraw/zinc/82/64/83/343826483.db2.gz DUISRGRCYDOHDN-UHFFFAOYSA-N 0 0 168.244 0.986 10 0 ACAERN CO[C@H](C)c1nc(N)n(C)n1 128217857 343826485 /nfs/dbraw/zinc/82/64/85/343826485.db2.gz KYFSSGVKLQTRNF-SCSAIBSYSA-N 0 0 156.189 0.105 10 0 ACAERN Cn1nc(CC2CC2)nc1N 128209965 343826497 /nfs/dbraw/zinc/82/64/97/343826497.db2.gz NROLZPQHPGLTLF-UHFFFAOYSA-N 0 0 152.201 0.350 10 0 ACAERN Cn1nc([C@H]2CCCOC2)nc1N 128212121 343826500 /nfs/dbraw/zinc/82/65/00/343826500.db2.gz OBNYLBACQDTIAI-LURJTMIESA-N 0 0 182.227 0.291 10 0 ACAERN Cn1nc([C@@]2(C)CCCO2)nc1N 128214766 343826503 /nfs/dbraw/zinc/82/65/03/343826503.db2.gz FNFSHZIHDDURMB-MRVPVSSYSA-N 0 0 182.227 0.423 10 0 ACAERN Cc1nc(C)c(-c2nc(N)n(C)n2)o1 128204080 343826509 /nfs/dbraw/zinc/82/65/09/343826509.db2.gz WFEFGPKQUXNWQS-UHFFFAOYSA-N 0 0 193.210 0.669 10 0 ACAERN Cn1nc(C[C@H]2CCCO2)nc1N 128226105 343826520 /nfs/dbraw/zinc/82/65/20/343826520.db2.gz KYTCYMLIWRZROB-ZCFIWIBFSA-N 0 0 182.227 0.119 10 0 ACAERN Cc1cccc(-c2nc(N)n(C)n2)n1 128193281 343826523 /nfs/dbraw/zinc/82/65/23/343826523.db2.gz MLGRZQYRXXLCNU-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@@H]1C[C@H]1c1nc(N)n(C)n1 128195877 343826548 /nfs/dbraw/zinc/82/65/48/343826548.db2.gz SPTZFRLLRXJNME-RFZPGFLSSA-N 0 0 152.201 0.521 10 0 ACAERN Cc1nc(-c2nc(N)n(C)n2)cs1 128226344 343826581 /nfs/dbraw/zinc/82/65/81/343826581.db2.gz BIIZLQBCIOOLGZ-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cn1nc(C[C@@H]2CCCO2)nc1N 128225873 343826584 /nfs/dbraw/zinc/82/65/84/343826584.db2.gz KYTCYMLIWRZROB-LURJTMIESA-N 0 0 182.227 0.119 10 0 ACAERN CCc1nc(CO)[nH]c1C 129522494 343852166 /nfs/dbraw/zinc/85/21/66/343852166.db2.gz KKDOKTGLMMIQCX-UHFFFAOYSA-N 0 0 140.186 0.773 10 0 ACAERN Cc1ccc(-c2nc(N)n(C)n2)o1 128231242 343826840 /nfs/dbraw/zinc/82/68/40/343826840.db2.gz OCXZSGYVYPEYHP-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cn1nc(CC[C@@H]2CCCO2)nc1N 128235671 343826859 /nfs/dbraw/zinc/82/68/59/343826859.db2.gz KLJJPVLZZSPANR-ZETCQYMHSA-N 0 0 196.254 0.509 10 0 ACAERN Cc1c(-c2nc(N)n(C)n2)cnn1C 128243861 343826863 /nfs/dbraw/zinc/82/68/63/343826863.db2.gz LDDXNFAFEMFUBZ-UHFFFAOYSA-N 0 0 192.226 0.106 10 0 ACAERN COC(C)(C)[C@@H](O)c1cnnn1C 128226740 343826865 /nfs/dbraw/zinc/82/68/65/343826865.db2.gz GLCPKNJSDVWJIQ-ZETCQYMHSA-N 0 0 185.227 0.274 10 0 ACAERN CSCCc1nc(N)n(C)n1 128235194 343826896 /nfs/dbraw/zinc/82/68/96/343826896.db2.gz HPIAUBKQLQJWCH-UHFFFAOYSA-N 0 0 172.257 0.303 10 0 ACAERN Cn1nncc1[C@H](O)[C@@]1(C)CCCO1 128238453 343826893 /nfs/dbraw/zinc/82/68/93/343826893.db2.gz BZQSKZWWENXSKE-DTWKUNHWSA-N 0 0 197.238 0.418 10 0 ACAERN Cn1nc(COC(C)(C)C)nc1N 128229114 343826917 /nfs/dbraw/zinc/82/69/17/343826917.db2.gz LAKZBVKNLBWKNI-UHFFFAOYSA-N 0 0 184.243 0.712 10 0 ACAERN Cn1nc([C@H]2CCCS2)nc1N 128249188 343826927 /nfs/dbraw/zinc/82/69/27/343826927.db2.gz LQDKWKYNMYKHMM-RXMQYKEDSA-N 0 0 184.268 0.965 10 0 ACAERN Cn1nncc1[C@H](O)[C@]1(C)CCCO1 128238669 343826944 /nfs/dbraw/zinc/82/69/44/343826944.db2.gz BZQSKZWWENXSKE-IUCAKERBSA-N 0 0 197.238 0.418 10 0 ACAERN Cn1nc([C@@H]2CCCS2)nc1N 128248965 343826972 /nfs/dbraw/zinc/82/69/72/343826972.db2.gz LQDKWKYNMYKHMM-YFKPBYRVSA-N 0 0 184.268 0.965 10 0 ACAERN Cn1nncc1[C@@H](O)[C@]1(C)CCCO1 128238214 343826989 /nfs/dbraw/zinc/82/69/89/343826989.db2.gz BZQSKZWWENXSKE-BDAKNGLRSA-N 0 0 197.238 0.418 10 0 ACAERN Cc1ncoc1-c1nc(N)n(C)n1 128239300 343827028 /nfs/dbraw/zinc/82/70/28/343827028.db2.gz PFNYWAXLHZZQIY-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN CC(C)OCc1nc(N)n(C)n1 128241193 343827033 /nfs/dbraw/zinc/82/70/33/343827033.db2.gz NHVWCHYMZGQVEF-UHFFFAOYSA-N 0 0 170.216 0.322 10 0 ACAERN Cc1cc(-c2nc(N)n(C)n2)no1 128226759 343827046 /nfs/dbraw/zinc/82/70/46/343827046.db2.gz FKZZOBUFQWCICF-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cn1nc(CC[C@H]2CCCO2)nc1N 128235875 343827077 /nfs/dbraw/zinc/82/70/77/343827077.db2.gz KLJJPVLZZSPANR-SSDOTTSWSA-N 0 0 196.254 0.509 10 0 ACAERN Cn1nc(C[C@@H]2CCCCO2)nc1N 128250343 343827098 /nfs/dbraw/zinc/82/70/98/343827098.db2.gz OUFIWYOBAXQEBB-ZETCQYMHSA-N 0 0 196.254 0.509 10 0 ACAERN Cn1nc(-c2ccon2)nc1N 128246342 343827188 /nfs/dbraw/zinc/82/71/88/343827188.db2.gz UZHZXISUNNNKKR-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN Cn1nncc1[C@@H](O)[C@@]1(C)CCCO1 128237998 343827199 /nfs/dbraw/zinc/82/71/99/343827199.db2.gz BZQSKZWWENXSKE-RKDXNWHRSA-N 0 0 197.238 0.418 10 0 ACAERN Cn1nc(C(F)(F)C(F)F)nc1N 128238865 343827252 /nfs/dbraw/zinc/82/72/52/343827252.db2.gz OFIVQNWQXPVGEK-UHFFFAOYSA-N 0 0 198.123 0.754 10 0 ACAERN Cc1cc(-c2nc(N)n(C)n2)n(C)n1 128237581 343827270 /nfs/dbraw/zinc/82/72/70/343827270.db2.gz KFRCUXDHJDDLGT-UHFFFAOYSA-N 0 0 192.226 0.106 10 0 ACAERN Cn1nc(-c2ccc(O)cc2)nc1N 128243167 343827302 /nfs/dbraw/zinc/82/73/02/343827302.db2.gz PIEHQOBEMVKGJO-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN Cn1nc(Cc2ccncc2)nc1N 128232898 343827310 /nfs/dbraw/zinc/82/73/10/343827310.db2.gz OLQQKPLEFXDEEX-UHFFFAOYSA-N 0 0 189.222 0.383 10 0 ACAERN Cn1nc([C@H]2CCCCO2)nc1N 128260296 343827413 /nfs/dbraw/zinc/82/74/13/343827413.db2.gz FZARGNUGYVHHCA-ZCFIWIBFSA-N 0 0 182.227 0.639 10 0 ACAERN CC[C@@H](C)c1nc(N)n(C)n1 128257981 343827421 /nfs/dbraw/zinc/82/74/21/343827421.db2.gz GOECJABAILJGCP-RXMQYKEDSA-N 0 0 154.217 0.911 10 0 ACAERN Cc1ccc(-c2nc(N)n(C)n2)cn1 128255264 343827426 /nfs/dbraw/zinc/82/74/26/343827426.db2.gz GJHYZCQKBIVQJZ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@@H]1CC[C@@H](c2nc(N)n(C)n2)O1 128273907 343827461 /nfs/dbraw/zinc/82/74/61/343827461.db2.gz GTPBKIVXEAVXCE-RITPCOANSA-N 0 0 182.227 0.637 10 0 ACAERN C[C@H]1CC[C@@H](c2nc(N)n(C)n2)O1 128274096 343827501 /nfs/dbraw/zinc/82/75/01/343827501.db2.gz GTPBKIVXEAVXCE-WDSKDSINSA-N 0 0 182.227 0.637 10 0 ACAERN C[C@H]1OCC[C@H]1c1nc(N)n(C)n1 128272333 343827514 /nfs/dbraw/zinc/82/75/14/343827514.db2.gz SZEHRXVSIRXSLW-PHDIDXHHSA-N 0 0 182.227 0.290 10 0 ACAERN Cc1nnsc1-c1nc(N)n(C)n1 128261700 343827524 /nfs/dbraw/zinc/82/75/24/343827524.db2.gz KGPGPKYZHCRACW-UHFFFAOYSA-N 0 0 196.239 0.224 10 0 ACAERN C[C@H](c1nc(N)n(C)n1)C1CC1 128263770 343827572 /nfs/dbraw/zinc/82/75/72/343827572.db2.gz MGCIKIYNMSJLIY-YFKPBYRVSA-N 0 0 166.228 0.911 10 0 ACAERN Cn1nc(Cc2cccnc2)nc1N 128275775 343827580 /nfs/dbraw/zinc/82/75/80/343827580.db2.gz VGQTXHAUGQQSPR-UHFFFAOYSA-N 0 0 189.222 0.383 10 0 ACAERN C[C@H]1CC[C@H](c2nc(N)n(C)n2)O1 128273680 343827585 /nfs/dbraw/zinc/82/75/85/343827585.db2.gz GTPBKIVXEAVXCE-NTSWFWBYSA-N 0 0 182.227 0.637 10 0 ACAERN CC[C@H](C)c1nc(N)n(C)n1 128258207 343827603 /nfs/dbraw/zinc/82/76/03/343827603.db2.gz GOECJABAILJGCP-YFKPBYRVSA-N 0 0 154.217 0.911 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nc(N)n(C)n1 128272534 343827616 /nfs/dbraw/zinc/82/76/16/343827616.db2.gz SZEHRXVSIRXSLW-NTSWFWBYSA-N 0 0 182.227 0.290 10 0 ACAERN Cn1nc(-c2ccccn2)nc1N 128265428 343827634 /nfs/dbraw/zinc/82/76/34/343827634.db2.gz IPPULQVIHVGKIE-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1oncc1-c1nc(N)n(C)n1 128265649 343827661 /nfs/dbraw/zinc/82/76/61/343827661.db2.gz VKVYBZKKZRRXCD-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN Cn1nc(CC(F)(F)F)nc1N 128259378 343827670 /nfs/dbraw/zinc/82/76/70/343827670.db2.gz WQVNPUGCHMYJHX-UHFFFAOYSA-N 0 0 180.133 0.502 10 0 ACAERN Cc1occc1-c1nc(N)n(C)n1 128264968 343827683 /nfs/dbraw/zinc/82/76/83/343827683.db2.gz HHVWKQPVJBPSBX-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cn1nc([C@H]2CCSC2)nc1N 128269940 343827700 /nfs/dbraw/zinc/82/77/00/343827700.db2.gz GWOUAWTUIOBRBJ-YFKPBYRVSA-N 0 0 184.268 0.618 10 0 ACAERN Cn1nc([C@H]2CCCO2)nc1N 128257714 343827720 /nfs/dbraw/zinc/82/77/20/343827720.db2.gz XLTUKFLAQCHYRU-RXMQYKEDSA-N 0 0 168.200 0.249 10 0 ACAERN Cn1nc([C@@H]2CCCCO2)nc1N 128260056 343827769 /nfs/dbraw/zinc/82/77/69/343827769.db2.gz FZARGNUGYVHHCA-LURJTMIESA-N 0 0 182.227 0.639 10 0 ACAERN Cc1ncsc1-c1nc(N)n(C)n1 128266338 343827775 /nfs/dbraw/zinc/82/77/75/343827775.db2.gz NCAVAYVNXUPRIC-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN CSCc1nc(N)n(C)n1 128270185 343827781 /nfs/dbraw/zinc/82/77/81/343827781.db2.gz AYSPSCHBPKJYQW-UHFFFAOYSA-N 0 0 158.230 0.260 10 0 ACAERN C[C@@H]1CC[C@H](c2nc(N)n(C)n2)O1 128273401 343827788 /nfs/dbraw/zinc/82/77/88/343827788.db2.gz GTPBKIVXEAVXCE-PHDIDXHHSA-N 0 0 182.227 0.637 10 0 ACAERN Cc1n[nH]cc1-c1nc(N)n(C)n1 128261168 343827808 /nfs/dbraw/zinc/82/78/08/343827808.db2.gz PICGANFAMNPDMA-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nc(N)n(C)n1 128272903 343827809 /nfs/dbraw/zinc/82/78/09/343827809.db2.gz SZEHRXVSIRXSLW-WDSKDSINSA-N 0 0 182.227 0.290 10 0 ACAERN Cn1nc(-c2cncc(O)c2)nc1N 128269483 343827832 /nfs/dbraw/zinc/82/78/32/343827832.db2.gz DAMXCYJRWSPNGE-UHFFFAOYSA-N 0 0 191.194 0.165 10 0 ACAERN C[C@@H](c1nc(N)n(C)n1)C1CC1 128263572 343827839 /nfs/dbraw/zinc/82/78/39/343827839.db2.gz MGCIKIYNMSJLIY-RXMQYKEDSA-N 0 0 166.228 0.911 10 0 ACAERN Cn1nc([C@@H]2CCSC2)nc1N 128269713 343827847 /nfs/dbraw/zinc/82/78/47/343827847.db2.gz GWOUAWTUIOBRBJ-RXMQYKEDSA-N 0 0 184.268 0.618 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nc(N)n(C)n1 128272735 343827849 /nfs/dbraw/zinc/82/78/49/343827849.db2.gz SZEHRXVSIRXSLW-RITPCOANSA-N 0 0 182.227 0.290 10 0 ACAERN Cn1nc([C@@H]2CCCO2)nc1N 128257509 343827863 /nfs/dbraw/zinc/82/78/63/343827863.db2.gz XLTUKFLAQCHYRU-YFKPBYRVSA-N 0 0 168.200 0.249 10 0 ACAERN Cn1nc(C[C@H]2CCCCO2)nc1N 128250572 343827871 /nfs/dbraw/zinc/82/78/71/343827871.db2.gz OUFIWYOBAXQEBB-SSDOTTSWSA-N 0 0 196.254 0.509 10 0 ACAERN C[C@@H](O)C(C)(C)NC#N 128289661 343827954 /nfs/dbraw/zinc/82/79/54/343827954.db2.gz JJYGVYZYKWLPDK-RXMQYKEDSA-N 0 0 128.175 0.216 10 0 ACAERN Cn1nncc1[C@@H](N)c1ccccn1 128300702 343827958 /nfs/dbraw/zinc/82/79/58/343827958.db2.gz XSYWOTBGXRMUQG-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN N#CN[C@H]1CCCCC[C@H]1O 130726563 343873905 /nfs/dbraw/zinc/87/39/05/343873905.db2.gz YZWTUGHIRWWFFL-JGVFFNPUSA-N 0 0 154.213 0.751 10 0 ACAERN Cn1nncc1[C@@H](N)c1cccs1 128295470 343828152 /nfs/dbraw/zinc/82/81/52/343828152.db2.gz KQTIYQVRHOPYCP-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@H](O)C(C)(C)NC#N 128289455 343828214 /nfs/dbraw/zinc/82/82/14/343828214.db2.gz JJYGVYZYKWLPDK-YFKPBYRVSA-N 0 0 128.175 0.216 10 0 ACAERN Cc1cc(Cn2cccnc2=O)no1 128281169 343828269 /nfs/dbraw/zinc/82/82/69/343828269.db2.gz PJXIKJVIXVHLGS-UHFFFAOYSA-N 0 0 191.190 0.588 10 0 ACAERN Cn1nncc1[C@H](N)c1cccs1 128295235 343828294 /nfs/dbraw/zinc/82/82/94/343828294.db2.gz KQTIYQVRHOPYCP-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN OCc1coc(N2CCC[C@@H]2CO)n1 128298823 343828365 /nfs/dbraw/zinc/82/83/65/343828365.db2.gz CZDGHFIMVISLPP-MRVPVSSYSA-N 0 0 198.222 0.128 10 0 ACAERN O=CN[C@H]1CCCCC[C@@H]1O 130850827 343876368 /nfs/dbraw/zinc/87/63/68/343876368.db2.gz AFSVNSODVUQVTC-YUMQZZPRSA-N 0 0 157.213 0.426 10 0 ACAERN CN(C(=O)N1CCOCC1)C1CCC1 128308986 343828691 /nfs/dbraw/zinc/82/86/91/343828691.db2.gz CMLQWHTZBNRWSU-UHFFFAOYSA-N 0 0 198.266 0.923 10 0 ACAERN Cn1nc([C@@H]2CCCCN2)nc1N 128327900 343828755 /nfs/dbraw/zinc/82/87/55/343828755.db2.gz UBPAGQLLTAULRE-LURJTMIESA-N 0 0 181.243 0.212 10 0 ACAERN Cn1nc(-c2cccc(N)c2)nc1N 128327680 343828860 /nfs/dbraw/zinc/82/88/60/343828860.db2.gz HWEXIQMHRJJITE-UHFFFAOYSA-N 0 0 189.222 0.647 10 0 ACAERN Cc1nn(C)cc1-c1ncc(N)cn1 128307861 343828878 /nfs/dbraw/zinc/82/88/78/343828878.db2.gz IVFATFBIQPIFNZ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cn1nc(-c2ccc(N)s2)nc1N 128313569 343828958 /nfs/dbraw/zinc/82/89/58/343828958.db2.gz HFCNARVMZLWPFQ-UHFFFAOYSA-N 0 0 195.251 0.708 10 0 ACAERN COC(=O)CN(C)CCCSC 128337970 343829193 /nfs/dbraw/zinc/82/91/93/343829193.db2.gz HPBQZJSJZQYPID-UHFFFAOYSA-N 0 0 191.296 0.844 10 0 ACAERN Cn1nc([C@@]2(C)CCCCN2)nc1N 128353128 343829263 /nfs/dbraw/zinc/82/92/63/343829263.db2.gz CRSCUSWXUZVFRW-SECBINFHSA-N 0 0 195.270 0.386 10 0 ACAERN Cc1nn(C)cc1[C@@H](N)c1ncon1 128354955 343829283 /nfs/dbraw/zinc/82/92/83/343829283.db2.gz VMANLARIFNIKJD-SSDOTTSWSA-N 0 0 193.210 0.160 10 0 ACAERN CSC[C@H](C)N1CCNC1=O 128350579 343829364 /nfs/dbraw/zinc/82/93/64/343829364.db2.gz IJZAJAQHFQMMBU-LURJTMIESA-N 0 0 174.269 0.763 10 0 ACAERN CSC[C@@H](C)N1CCNC1=O 128350806 343829442 /nfs/dbraw/zinc/82/94/42/343829442.db2.gz IJZAJAQHFQMMBU-ZCFIWIBFSA-N 0 0 174.269 0.763 10 0 ACAERN Cn1nc(-c2ccc(N)nc2)nc1N 128358585 343829454 /nfs/dbraw/zinc/82/94/54/343829454.db2.gz MXDIXPCRBXULSY-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1nc([C@]2(C)CCCCN2)nc1N 128353367 343829456 /nfs/dbraw/zinc/82/94/56/343829456.db2.gz CRSCUSWXUZVFRW-VIFPVBQESA-N 0 0 195.270 0.386 10 0 ACAERN Cn1nc(-c2csc(N)n2)nc1N 128356920 343829558 /nfs/dbraw/zinc/82/95/58/343829558.db2.gz ITCCEEOAEUHSFA-UHFFFAOYSA-N 0 0 196.239 0.103 10 0 ACAERN Cn1cnn(CC(=O)C(C)(C)C)c1=O 128378585 343829996 /nfs/dbraw/zinc/82/99/96/343829996.db2.gz TVJDEHNKWWRLCZ-UHFFFAOYSA-N 0 0 197.238 0.197 10 0 ACAERN C[C@@H](CO)CN(C)Cc1nccn1C 128376147 343830049 /nfs/dbraw/zinc/83/00/49/343830049.db2.gz PUIAIKKJLHFUAA-SECBINFHSA-N 0 0 197.282 0.480 10 0 ACAERN C[C@H](CO)CN(C)Cc1nccn1C 128375941 343830084 /nfs/dbraw/zinc/83/00/84/343830084.db2.gz PUIAIKKJLHFUAA-VIFPVBQESA-N 0 0 197.282 0.480 10 0 ACAERN Cn1nc(-c2sccc2N)nc1N 128382304 343830172 /nfs/dbraw/zinc/83/01/72/343830172.db2.gz XYJIGRQIDRTXSW-UHFFFAOYSA-N 0 0 195.251 0.708 10 0 ACAERN Cn1nc(-c2ccc(N)cn2)nc1N 128364491 343830190 /nfs/dbraw/zinc/83/01/90/343830190.db2.gz KESXBGRXADLBLA-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1nncc1[C@H](N)c1ccco1 128388316 343830598 /nfs/dbraw/zinc/83/05/98/343830598.db2.gz JUPJDKQZXSAEOZ-QMMMGPOBSA-N 0 0 178.195 0.456 10 0 ACAERN Cn1nncc1[C@@H](N)c1ccco1 128388553 343830631 /nfs/dbraw/zinc/83/06/31/343830631.db2.gz JUPJDKQZXSAEOZ-MRVPVSSYSA-N 0 0 178.195 0.456 10 0 ACAERN CSC[C@@H](C)N1CNCC1=O 128399390 343830655 /nfs/dbraw/zinc/83/06/55/343830655.db2.gz YFCQUWYXXWZNME-ZCFIWIBFSA-N 0 0 174.269 0.127 10 0 ACAERN Cn1nncc1[C@H](N)c1ccoc1 128415952 343830693 /nfs/dbraw/zinc/83/06/93/343830693.db2.gz IKEQOVRPMRWRNH-MRVPVSSYSA-N 0 0 178.195 0.456 10 0 ACAERN CSC[C@H](C)N1CNCC1=O 128399160 343830710 /nfs/dbraw/zinc/83/07/10/343830710.db2.gz YFCQUWYXXWZNME-LURJTMIESA-N 0 0 174.269 0.127 10 0 ACAERN Cn1nncc1[C@@H](N)c1ccoc1 128416151 343830809 /nfs/dbraw/zinc/83/08/09/343830809.db2.gz IKEQOVRPMRWRNH-QMMMGPOBSA-N 0 0 178.195 0.456 10 0 ACAERN C[C@@H](O)CCN(C)CC(F)F 128437922 343831145 /nfs/dbraw/zinc/83/11/45/343831145.db2.gz IAQRFEBNWUXOLH-ZCFIWIBFSA-N 0 0 167.199 0.954 10 0 ACAERN CCN1C(=O)NC[C@](C)(CC)C1=O 128423022 343831196 /nfs/dbraw/zinc/83/11/96/343831196.db2.gz YSTSAVGHIWWIFU-VIFPVBQESA-N 0 0 184.239 0.974 10 0 ACAERN C[C@H](O)CCN(C)CC(F)F 128437655 343831375 /nfs/dbraw/zinc/83/13/75/343831375.db2.gz IAQRFEBNWUXOLH-LURJTMIESA-N 0 0 167.199 0.954 10 0 ACAERN CC[C@@]1(C)CNC(=O)N(C)C1=O 128427770 343831472 /nfs/dbraw/zinc/83/14/72/343831472.db2.gz VTTYJPDFXXSTIM-QMMMGPOBSA-N 0 0 170.212 0.584 10 0 ACAERN CC[C@@]1(C)CNC(=O)NC1=O 128425417 343831476 /nfs/dbraw/zinc/83/14/76/343831476.db2.gz SSRZFRBHLWWDIE-ZETCQYMHSA-N 0 0 156.185 0.242 10 0 ACAERN CCN1C(=O)NC[C@@](C)(CC)C1=O 128422791 343831541 /nfs/dbraw/zinc/83/15/41/343831541.db2.gz YSTSAVGHIWWIFU-SECBINFHSA-N 0 0 184.239 0.974 10 0 ACAERN CC[C@]1(C)CNC(=O)N(C)C1=O 128427524 343831560 /nfs/dbraw/zinc/83/15/60/343831560.db2.gz VTTYJPDFXXSTIM-MRVPVSSYSA-N 0 0 170.212 0.584 10 0 ACAERN COC[C@@H](C)[C@H](C)CO 128460263 343831768 /nfs/dbraw/zinc/83/17/68/343831768.db2.gz VQDMQRZEMRXQLR-RNFRBKRXSA-N 0 0 132.203 0.897 10 0 ACAERN COC[C@H](C)[C@H](C)CO 128459848 343831837 /nfs/dbraw/zinc/83/18/37/343831837.db2.gz VQDMQRZEMRXQLR-RQJHMYQMSA-N 0 0 132.203 0.897 10 0 ACAERN Fc1cnc(NCc2cn[nH]c2)nc1 128459811 343831860 /nfs/dbraw/zinc/83/18/60/343831860.db2.gz ZEPHGSBMYLDUDH-UHFFFAOYSA-N 0 0 193.185 0.951 10 0 ACAERN OC1CC(Nc2ncc(F)cn2)C1 128469934 343831889 /nfs/dbraw/zinc/83/18/89/343831889.db2.gz ZFGMIXQXHDJZLW-UHFFFAOYSA-N 0 0 183.186 0.551 10 0 ACAERN Nc1ccc(-c2nc(N)no2)nc1 128443292 343832080 /nfs/dbraw/zinc/83/20/80/343832080.db2.gz FMHYSQIUHHTRKM-UHFFFAOYSA-N 0 0 177.167 0.296 10 0 ACAERN COC[C@H](C)[C@@H](C)CO 128459631 343832107 /nfs/dbraw/zinc/83/21/07/343832107.db2.gz VQDMQRZEMRXQLR-BQBZGAKWSA-N 0 0 132.203 0.897 10 0 ACAERN COC[C@@H](C)[C@@H](C)CO 128460076 343832360 /nfs/dbraw/zinc/83/23/60/343832360.db2.gz VQDMQRZEMRXQLR-NKWVEPMBSA-N 0 0 132.203 0.897 10 0 ACAERN c1csc([C@H]2CN3CCN2CC3)n1 128497864 343832645 /nfs/dbraw/zinc/83/26/45/343832645.db2.gz ADLVBVAQZXKPRE-MRVPVSSYSA-N 0 0 195.291 0.815 10 0 ACAERN CN(C)Nc1ncc(F)cn1 128474380 343832652 /nfs/dbraw/zinc/83/26/52/343832652.db2.gz QDXRKZJDOSZKJO-UHFFFAOYSA-N 0 0 156.164 0.504 10 0 ACAERN c1csc([C@@H]2CN3CCN2CC3)n1 128497653 343832957 /nfs/dbraw/zinc/83/29/57/343832957.db2.gz ADLVBVAQZXKPRE-QMMMGPOBSA-N 0 0 195.291 0.815 10 0 ACAERN C=CS(=O)(=O)c1ncc(F)cn1 128487228 343832981 /nfs/dbraw/zinc/83/29/81/343832981.db2.gz AOFZSJGKFVXKJV-UHFFFAOYSA-N 0 0 188.183 0.533 10 0 ACAERN Nc1cnn(-c2ncc(F)cn2)c1 128537570 343833283 /nfs/dbraw/zinc/83/32/83/343833283.db2.gz FCRYAUIQKGECJX-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN C[C@H](O)C(C)(C)N1CCCNC1=O 128541605 343833298 /nfs/dbraw/zinc/83/32/98/343833298.db2.gz QBPUTWQXOOLECN-ZETCQYMHSA-N 0 0 186.255 0.561 10 0 ACAERN COC[C@H](O)c1cn(C)nc1C 128534536 343833308 /nfs/dbraw/zinc/83/33/08/343833308.db2.gz VNUFZWYEVNRYNM-QMMMGPOBSA-N 0 0 170.212 0.408 10 0 ACAERN C[C@H](O)C(C)(C)N1C(=O)CCC1=O 128535608 343833314 /nfs/dbraw/zinc/83/33/14/343833314.db2.gz XJTIQMQBMOISSC-LURJTMIESA-N 0 0 185.223 0.295 10 0 ACAERN C[C@@H](O)C(C)(C)N1C(=O)CCC1=O 128535837 343833414 /nfs/dbraw/zinc/83/34/14/343833414.db2.gz XJTIQMQBMOISSC-ZCFIWIBFSA-N 0 0 185.223 0.295 10 0 ACAERN C[C@H](O)C(C)(C)n1cnnc1 128543401 343833445 /nfs/dbraw/zinc/83/34/45/343833445.db2.gz FHCNEFDQFMJMHW-LURJTMIESA-N 0 0 155.201 0.394 10 0 ACAERN Nc1ccn(-c2ncc(F)cn2)n1 128538026 343833451 /nfs/dbraw/zinc/83/34/51/343833451.db2.gz MMUZFTKOJGIWHU-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN C[C@@H](O)C(C)(C)N1CCCC1=O 128526759 343833455 /nfs/dbraw/zinc/83/34/55/343833455.db2.gz PWKRWFHCPQUHFP-SSDOTTSWSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@@H](O)C(C)(C)N1CCNC1=O 128531377 343833488 /nfs/dbraw/zinc/83/34/88/343833488.db2.gz USCRNDHQTUBDJK-ZCFIWIBFSA-N 0 0 172.228 0.171 10 0 ACAERN C[C@@H](O)C(C)(C)N1CCCNC1=O 128541831 343833498 /nfs/dbraw/zinc/83/34/98/343833498.db2.gz QBPUTWQXOOLECN-SSDOTTSWSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@@H](O)C(C)(C)n1cnnc1 128543646 343833508 /nfs/dbraw/zinc/83/35/08/343833508.db2.gz FHCNEFDQFMJMHW-ZCFIWIBFSA-N 0 0 155.201 0.394 10 0 ACAERN C[C@H](O)C(C)(C)N1C(=O)[C@H]2C[C@H]2C1=O 128521904 343833510 /nfs/dbraw/zinc/83/35/10/343833510.db2.gz RXONZOZAQBDKDV-LYFYHCNISA-N 0 0 197.234 0.151 10 0 ACAERN COC[C@@H](O)c1cn(C)nc1C 128534311 343833513 /nfs/dbraw/zinc/83/35/13/343833513.db2.gz VNUFZWYEVNRYNM-MRVPVSSYSA-N 0 0 170.212 0.408 10 0 ACAERN C[C@@H](O)C(C)(C)N1C(=O)[C@H]2C[C@H]2C1=O 128522143 343833517 /nfs/dbraw/zinc/83/35/17/343833517.db2.gz RXONZOZAQBDKDV-QYNIQEEDSA-N 0 0 197.234 0.151 10 0 ACAERN C[C@H](O)C(C)(C)N1CCNC1=O 128531152 343833547 /nfs/dbraw/zinc/83/35/47/343833547.db2.gz USCRNDHQTUBDJK-LURJTMIESA-N 0 0 172.228 0.171 10 0 ACAERN C[C@@H](O)C(C)(C)N1CCCOC1=O 128540951 343833590 /nfs/dbraw/zinc/83/35/90/343833590.db2.gz SWSWOUQYMAZSEW-SSDOTTSWSA-N 0 0 187.239 0.988 10 0 ACAERN CC[C@@]1(C)N[C@@H](C)N(C)C1=O 132729797 343903080 /nfs/dbraw/zinc/90/30/80/343903080.db2.gz SZGLPSCCHGWHKA-HTRCEHHLSA-N 0 0 156.229 0.563 10 0 ACAERN CC[C@H]1NC2(CC2)C(=O)N1C 132743268 343903154 /nfs/dbraw/zinc/90/31/54/343903154.db2.gz UCTPBECSLPNLSQ-LURJTMIESA-N 0 0 154.213 0.317 10 0 ACAERN Cn1nncc1[C@@H](N)c1cncs1 128558368 343833921 /nfs/dbraw/zinc/83/39/21/343833921.db2.gz NNPWSKGCXGIYQP-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN CNC(=S)N1C[C@@H]2CC[C@H](C1)O2 128586457 343833941 /nfs/dbraw/zinc/83/39/41/343833941.db2.gz ZVAHWBXNQNFYEV-KNVOCYPGSA-N 0 0 186.280 0.354 10 0 ACAERN CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)O2 128561215 343834042 /nfs/dbraw/zinc/83/40/42/343834042.db2.gz NITPPIHXJQODJU-OCAPTIKFSA-N 0 0 184.239 0.531 10 0 ACAERN Cn1nncc1[C@H](N)c1cscn1 128563947 343834057 /nfs/dbraw/zinc/83/40/57/343834057.db2.gz DIARZQFARWXLIV-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1nncc1[C@@H](N)c1cscn1 128564176 343834137 /nfs/dbraw/zinc/83/41/37/343834137.db2.gz DIARZQFARWXLIV-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN CN(C)C(=O)NCC(F)F 128557566 343834153 /nfs/dbraw/zinc/83/41/53/343834153.db2.gz DDOQIEIGPPHRDN-UHFFFAOYSA-N 0 0 152.144 0.523 10 0 ACAERN O=C(NC1CC1)N1C[C@@H]2CC[C@H](C1)O2 128562450 343834205 /nfs/dbraw/zinc/83/42/05/343834205.db2.gz TXRTYCGPDMIOBI-DTORHVGOSA-N 0 0 196.250 0.722 10 0 ACAERN Cc1ocnc1CN1CC(C)(O)C1 128603622 343834561 /nfs/dbraw/zinc/83/45/61/343834561.db2.gz AVUXTXBYNDFFKO-UHFFFAOYSA-N 0 0 182.223 0.550 10 0 ACAERN CC(C)NC(=O)N1C[C@@H]2CC[C@H](C1)O2 128601600 343834564 /nfs/dbraw/zinc/83/45/64/343834564.db2.gz PMCSATYNIVMCRM-DTORHVGOSA-N 0 0 198.266 0.968 10 0 ACAERN Cc1ocnc1Cn1nnc(N)c1C 128611547 343834575 /nfs/dbraw/zinc/83/45/75/343834575.db2.gz WGLMOPGXCBAHFW-UHFFFAOYSA-N 0 0 193.210 0.513 10 0 ACAERN Fc1cnc(-n2cncn2)nc1 128616377 343834695 /nfs/dbraw/zinc/83/46/95/343834695.db2.gz CYRJTMWBOIWDFY-UHFFFAOYSA-N 0 0 165.131 0.196 10 0 ACAERN CCC1(O)CN(Cc2ncoc2C)C1 128603864 343834840 /nfs/dbraw/zinc/83/48/40/343834840.db2.gz USJCEWWHJCTTEO-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN Cc1ocnc1CN1CC(CO)C1 128605089 343834850 /nfs/dbraw/zinc/83/48/50/343834850.db2.gz GPKDCUBTFBTFBL-UHFFFAOYSA-N 0 0 182.223 0.407 10 0 ACAERN CCCNC(=O)N1C[C@@H]2CC[C@H](C1)O2 128605143 343834928 /nfs/dbraw/zinc/83/49/28/343834928.db2.gz CUOKWEDGCQTWCU-DTORHVGOSA-N 0 0 198.266 0.969 10 0 ACAERN Cc1ocnc1Cn1cc(CO)nn1 128606537 343834964 /nfs/dbraw/zinc/83/49/64/343834964.db2.gz RFLJDXJKWGSOET-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN Cc1cnn2c(O)cc(=O)[nH]c12 128598415 343834986 /nfs/dbraw/zinc/83/49/86/343834986.db2.gz MYGKITGJMNQQHF-UHFFFAOYSA-N 0 0 165.152 0.174 10 0 ACAERN Cc1ocnc1Cn1cc(N)nn1 128611356 343835005 /nfs/dbraw/zinc/83/50/05/343835005.db2.gz MMWKZCSPXVRHON-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN CNC(=O)COc1c(C)cccc1N 128625601 343835241 /nfs/dbraw/zinc/83/52/41/343835241.db2.gz IHBYEPLGFKEXNU-UHFFFAOYSA-N 0 0 194.234 0.702 10 0 ACAERN Cn1nncc1-c1ccc(N)nc1 128680420 343835257 /nfs/dbraw/zinc/83/52/57/343835257.db2.gz BACQGEUWWZCHHM-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1nncc1-c1ncccc1N 128680192 343835279 /nfs/dbraw/zinc/83/52/79/343835279.db2.gz ARSPTAHYKMLOIF-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1nn(C)cc1-c1ncn(C)c1N 128653756 343835308 /nfs/dbraw/zinc/83/53/08/343835308.db2.gz NHNHLXGHXUYIJN-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN Cn1nncc1-c1cccnc1N 128682022 343835819 /nfs/dbraw/zinc/83/58/19/343835819.db2.gz NQVJXSAIRKNEEN-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Nc1ccc(-c2nc(N)n[nH]2)nc1 128697615 343835832 /nfs/dbraw/zinc/83/58/32/343835832.db2.gz WLKLHXRNMVYJTC-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN Cn1nncc1-c1cnc(N)s1 128681321 343835843 /nfs/dbraw/zinc/83/58/43/343835843.db2.gz ILLUGRBHBFUXRQ-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cc1nc(-c2ccc(N)cn2)n[nH]1 128697169 343835886 /nfs/dbraw/zinc/83/58/86/343835886.db2.gz IAXSKUUFUCGNFS-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cn1cnnc1-c1ccc(N)cn1 128701227 343835961 /nfs/dbraw/zinc/83/59/61/343835961.db2.gz XAIZVEHYPPOQGY-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CN(C(=O)NC1CC1)C1CCOCC1 128703610 343836113 /nfs/dbraw/zinc/83/61/13/343836113.db2.gz QJVAMLFIRHWQJH-UHFFFAOYSA-N 0 0 198.266 0.969 10 0 ACAERN Cn1nncc1-c1ccncc1N 128685873 343836159 /nfs/dbraw/zinc/83/61/59/343836159.db2.gz PAVMNJBWLVFXPK-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1nncc1-c1ccc(N)cn1 128685017 343836270 /nfs/dbraw/zinc/83/62/70/343836270.db2.gz FJLHRONHGQSGOJ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Nc1ccc(-c2nc[nH]n2)nc1 128701010 343836334 /nfs/dbraw/zinc/83/63/34/343836334.db2.gz NYTXNDOVMDQVSI-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN CC[C@H](NN)[C@@H]1CSCCO1 128744763 343836539 /nfs/dbraw/zinc/83/65/39/343836539.db2.gz OLPWHXZCLILMEA-BQBZGAKWSA-N 0 0 176.285 0.360 10 0 ACAERN Cn1nncc1[C@@H]1CCCC1=O 128757876 343836685 /nfs/dbraw/zinc/83/66/85/343836685.db2.gz NNIMJWDQYSAAEC-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN CC[C@@H](NN)[C@H]1CSCCO1 128745458 343836698 /nfs/dbraw/zinc/83/66/98/343836698.db2.gz OLPWHXZCLILMEA-RNFRBKRXSA-N 0 0 176.285 0.360 10 0 ACAERN CC[C@@H](NN)[C@@H]1CSCCO1 128745025 343836835 /nfs/dbraw/zinc/83/68/35/343836835.db2.gz OLPWHXZCLILMEA-RQJHMYQMSA-N 0 0 176.285 0.360 10 0 ACAERN CC[C@H](NN)[C@H]1CSCCO1 128745240 343836953 /nfs/dbraw/zinc/83/69/53/343836953.db2.gz OLPWHXZCLILMEA-NKWVEPMBSA-N 0 0 176.285 0.360 10 0 ACAERN COC(=O)NCC1(O)CCC1 128750320 343836985 /nfs/dbraw/zinc/83/69/85/343836985.db2.gz BQTFBXPGJZQSQR-UHFFFAOYSA-N 0 0 159.185 0.257 10 0 ACAERN Cc1ccncc1[C@@H](O)CO 132858498 343906207 /nfs/dbraw/zinc/90/62/07/343906207.db2.gz LWIHVGWUXTWURN-QMMMGPOBSA-N 0 0 153.181 0.416 10 0 ACAERN Cn1nncc1[C@H]1CCCC1=O 128758080 343837060 /nfs/dbraw/zinc/83/70/60/343837060.db2.gz NNIMJWDQYSAAEC-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN CNC(=S)N(C)C1CCOCC1 128769169 343837298 /nfs/dbraw/zinc/83/72/98/343837298.db2.gz HZSNBRZGNKBBFN-UHFFFAOYSA-N 0 0 188.296 0.602 10 0 ACAERN CNC(=O)N(C)C1CCOCC1 128770645 343837338 /nfs/dbraw/zinc/83/73/38/343837338.db2.gz ANLAJGHPQZMURY-UHFFFAOYSA-N 0 0 172.228 0.437 10 0 ACAERN Cc1nn(C)cc1[C@H](N)C(F)F 128791782 343837490 /nfs/dbraw/zinc/83/74/90/343837490.db2.gz LBELMRCMMLIXPV-LURJTMIESA-N 0 0 175.182 0.993 10 0 ACAERN Cc1nn(C)cc1-c1nc(CO)c[nH]1 128784113 343837594 /nfs/dbraw/zinc/83/75/94/343837594.db2.gz SJOIRLXAWZTAHB-UHFFFAOYSA-N 0 0 192.222 0.611 10 0 ACAERN Cc1nn(C)cc1[C@@H](N)C(F)F 128791977 343837630 /nfs/dbraw/zinc/83/76/30/343837630.db2.gz LBELMRCMMLIXPV-ZCFIWIBFSA-N 0 0 175.182 0.993 10 0 ACAERN Cc1ccnc(N)c1-c1cnnn1C 128826115 343837854 /nfs/dbraw/zinc/83/78/54/343837854.db2.gz OJDDKEOBTFFIIZ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCON[C@H]1CCCOC1 132924632 343907889 /nfs/dbraw/zinc/90/78/89/343907889.db2.gz UAWRTKGADNFHGH-ZETCQYMHSA-N 0 0 145.202 0.707 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1c1cnnn1C 128839478 343838639 /nfs/dbraw/zinc/83/86/39/343838639.db2.gz MAKORANJUXZDIZ-BQBZGAKWSA-N 0 0 179.223 0.898 10 0 ACAERN C[C@H]1C(=O)CC[C@H]1c1cnnn1C 128838802 343838643 /nfs/dbraw/zinc/83/86/43/343838643.db2.gz MAKORANJUXZDIZ-RNFRBKRXSA-N 0 0 179.223 0.898 10 0 ACAERN CC1CC(NC(=O)[C@H]2CNC(=O)C2)C1 128835050 343838646 /nfs/dbraw/zinc/83/86/46/343838646.db2.gz ZFKQSXWDJSKWQK-ZUEIMRROSA-N 0 0 196.250 0.037 10 0 ACAERN Cn1nncc1[C@@]1(C)CCC(=O)C1 128841811 343838664 /nfs/dbraw/zinc/83/86/64/343838664.db2.gz YPUCLZNYPCEKKU-VIFPVBQESA-N 0 0 179.223 0.826 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1c1cnnn1C 128839270 343838681 /nfs/dbraw/zinc/83/86/81/343838681.db2.gz MAKORANJUXZDIZ-RQJHMYQMSA-N 0 0 179.223 0.898 10 0 ACAERN Cn1nncc1[C@]1(C)CCC(=O)C1 128841967 343838686 /nfs/dbraw/zinc/83/86/86/343838686.db2.gz YPUCLZNYPCEKKU-SECBINFHSA-N 0 0 179.223 0.826 10 0 ACAERN Cn1nncc1[C@@H]1CCC(=O)C1 128830621 343838694 /nfs/dbraw/zinc/83/86/94/343838694.db2.gz LSEFGKOQJUEPHY-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN Cc1nn(C)cc1C1=NO[C@H](CO)C1 128918142 343839892 /nfs/dbraw/zinc/83/98/92/343839892.db2.gz LSFQPLBPBQJALQ-ZETCQYMHSA-N 0 0 195.222 0.214 10 0 ACAERN Cc1nn(C)cc1[C@@H]1C[C@@H](O)CCO1 128894070 343839954 /nfs/dbraw/zinc/83/99/54/343839954.db2.gz CCOALDGEAFUCOE-WPRPVWTQSA-N 0 0 196.250 0.941 10 0 ACAERN NC(=O)c1sc(NC2CC2)nc1N 128921500 343839992 /nfs/dbraw/zinc/83/99/92/343839992.db2.gz OANKJIJWHDVDCC-UHFFFAOYSA-N 0 0 198.251 0.399 10 0 ACAERN Cc1nn(C)cc1[C@@H]1C[C@H](O)CCO1 128893672 343840015 /nfs/dbraw/zinc/84/00/15/343840015.db2.gz CCOALDGEAFUCOE-SCZZXKLOSA-N 0 0 196.250 0.941 10 0 ACAERN CCSCCN[C@H](C)C(=O)OC 128910879 343840039 /nfs/dbraw/zinc/84/00/39/343840039.db2.gz QEOXCUOCHBSIFM-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN Cc1nn(C)cc1C1=NO[C@@H](CO)C1 128918356 343840197 /nfs/dbraw/zinc/84/01/97/343840197.db2.gz LSFQPLBPBQJALQ-SSDOTTSWSA-N 0 0 195.222 0.214 10 0 ACAERN Cc1nn(C)cc1[C@H]1C[C@H](O)CCO1 128893862 343840262 /nfs/dbraw/zinc/84/02/62/343840262.db2.gz CCOALDGEAFUCOE-PSASIEDQSA-N 0 0 196.250 0.941 10 0 ACAERN CNC(=O)c1sc(NC)nc1N 128908287 343840285 /nfs/dbraw/zinc/84/02/85/343840285.db2.gz CUTVCMLDTJJGBQ-UHFFFAOYSA-N 0 0 186.240 0.127 10 0 ACAERN Cc1nn(C)cc1[C@H]1CC(=O)N1 128949287 343840615 /nfs/dbraw/zinc/84/06/15/343840615.db2.gz CDKVAKFQAVRCLC-SSDOTTSWSA-N 0 0 165.196 0.290 10 0 ACAERN CNC(=O)Nc1nc(C)co1 128927013 343840838 /nfs/dbraw/zinc/84/08/38/343840838.db2.gz CCHGBLBUGLKSSH-UHFFFAOYSA-N 0 0 155.157 0.734 10 0 ACAERN Cc1nn(C)cc1[C@@H]1CC(=O)N1 128949090 343840899 /nfs/dbraw/zinc/84/08/99/343840899.db2.gz CDKVAKFQAVRCLC-ZETCQYMHSA-N 0 0 165.196 0.290 10 0 ACAERN Cc1coc(NC(N)=O)n1 128926031 343840973 /nfs/dbraw/zinc/84/09/73/343840973.db2.gz GLSXCDGXXSPWIB-UHFFFAOYSA-N 0 0 141.130 0.474 10 0 ACAERN Cc1nn(C)cc1C1=NNC(=N)CC1 128956115 343841191 /nfs/dbraw/zinc/84/11/91/343841191.db2.gz UHIKUFRWBYJMLG-UHFFFAOYSA-N 0 0 191.238 0.584 10 0 ACAERN COC1(c2n[nH]c(CO)n2)CCCC1 128960617 343841284 /nfs/dbraw/zinc/84/12/84/343841284.db2.gz SMMWPZSFRDFIQE-UHFFFAOYSA-N 0 0 197.238 0.713 10 0 ACAERN COC1(c2noc(CO)n2)CCCC1 128955298 343841343 /nfs/dbraw/zinc/84/13/43/343841343.db2.gz WSNROHMBMNOBGR-UHFFFAOYSA-N 0 0 198.222 0.978 10 0 ACAERN COC1(c2ncnc(N)n2)CCCC1 128956939 343841395 /nfs/dbraw/zinc/84/13/95/343841395.db2.gz GOZFESDDAHOIDS-UHFFFAOYSA-N 0 0 194.238 0.870 10 0 ACAERN O=c1ncc(Cl)cn1CCCO 128975324 343841809 /nfs/dbraw/zinc/84/18/09/343841809.db2.gz RAZXBWXDIXKZQN-UHFFFAOYSA-N 0 0 188.614 0.279 10 0 ACAERN CCC1(NC(=O)c2cn[nH]n2)CCC1 128983847 343841818 /nfs/dbraw/zinc/84/18/18/343841818.db2.gz NOTNPDGYCWFBCF-UHFFFAOYSA-N 0 0 194.238 0.867 10 0 ACAERN CSCC(=O)N(C)CC[C@H](C)O 128997165 343841836 /nfs/dbraw/zinc/84/18/36/343841836.db2.gz HGYLAFBVDSENBB-ZETCQYMHSA-N 0 0 191.296 0.579 10 0 ACAERN CSCC(=O)N(C)CC[C@@H](C)O 128997401 343841903 /nfs/dbraw/zinc/84/19/03/343841903.db2.gz HGYLAFBVDSENBB-SSDOTTSWSA-N 0 0 191.296 0.579 10 0 ACAERN Cn1nncc1-c1nccnc1Cl 128975332 343841968 /nfs/dbraw/zinc/84/19/68/343841968.db2.gz QWGNNALXONGDGR-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN CC(CO)(CO)Nc1cccc(N)c1 128972556 343841973 /nfs/dbraw/zinc/84/19/73/343841973.db2.gz WVCLSUMLAVPEJO-UHFFFAOYSA-N 0 0 196.250 0.424 10 0 ACAERN C[C@@H]1CC[C@@H](N2CNCC2=O)[C@@H]1C 128971791 343841978 /nfs/dbraw/zinc/84/19/78/343841978.db2.gz UEIQVHZLNRYIGU-IWSPIJDZSA-N 0 0 182.267 0.810 10 0 ACAERN CC(=O)c1cc(NCCO)ccc1N 128969414 343842012 /nfs/dbraw/zinc/84/20/12/343842012.db2.gz JRLKEEWWFKRITI-UHFFFAOYSA-N 0 0 194.234 0.876 10 0 ACAERN C[C@@H]1CC[C@H](N2CNCC2=O)[C@@H]1C 128971356 343842040 /nfs/dbraw/zinc/84/20/40/343842040.db2.gz UEIQVHZLNRYIGU-HLTSFMKQSA-N 0 0 182.267 0.810 10 0 ACAERN NC(=O)c1cccc2c1NCCN2 129014981 343842548 /nfs/dbraw/zinc/84/25/48/343842548.db2.gz OLBSIESEKICGND-UHFFFAOYSA-N 0 0 177.207 0.623 10 0 ACAERN Cc1nn(C)cc1[C@H]1COC(=O)N1 129012271 343842544 /nfs/dbraw/zinc/84/25/44/343842544.db2.gz VCARHUAZFQMXET-SSDOTTSWSA-N 0 0 181.195 0.509 10 0 ACAERN Cc1nn(C)cc1[C@@H]1COC(=O)N1 129012025 343842545 /nfs/dbraw/zinc/84/25/45/343842545.db2.gz VCARHUAZFQMXET-ZETCQYMHSA-N 0 0 181.195 0.509 10 0 ACAERN NC(=O)c1ccc2c(c1)NCCN2 129015219 343842666 /nfs/dbraw/zinc/84/26/66/343842666.db2.gz ZHXJXZVZANXIRQ-UHFFFAOYSA-N 0 0 177.207 0.623 10 0 ACAERN Cc1nn(C)cc1[C@@H]1CNC(=O)O1 129013371 343842775 /nfs/dbraw/zinc/84/27/75/343842775.db2.gz CZCCQIAHESEDQC-ZETCQYMHSA-N 0 0 181.195 0.509 10 0 ACAERN Cc1nn(C)cc1[C@H]1CNC(=O)O1 129013603 343842787 /nfs/dbraw/zinc/84/27/87/343842787.db2.gz CZCCQIAHESEDQC-SSDOTTSWSA-N 0 0 181.195 0.509 10 0 ACAERN Cc1nn(C)cc1[C@H]1CC(=O)N[C@H]1C 129039826 343843178 /nfs/dbraw/zinc/84/31/78/343843178.db2.gz YMDKWFHCOJPLKC-XPUUQOCRSA-N 0 0 193.250 0.721 10 0 ACAERN CCc1c(O)n2nccc2[nH]c1=O 129034615 343843180 /nfs/dbraw/zinc/84/31/80/343843180.db2.gz MZDIXPJNVGMLCQ-UHFFFAOYSA-N 0 0 179.179 0.291 10 0 ACAERN Cn1nccc1NC[C@H]1CCOC1 129080771 343843628 /nfs/dbraw/zinc/84/36/28/343843628.db2.gz QDDLTESRAGZVFX-MRVPVSSYSA-N 0 0 181.239 0.869 10 0 ACAERN CCC1(NC(N)=O)CCC1 129106978 343844646 /nfs/dbraw/zinc/84/46/46/343844646.db2.gz NLNSOLWQMUJDBD-UHFFFAOYSA-N 0 0 142.202 0.987 10 0 ACAERN C=CC(=O)Nc1n[nH]cc1C 129092166 343843810 /nfs/dbraw/zinc/84/38/10/343843810.db2.gz IFTAFCRCIMQQNY-UHFFFAOYSA-N 0 0 151.169 0.843 10 0 ACAERN Cn1nncc1-c1ccc(O)cn1 129103664 343843917 /nfs/dbraw/zinc/84/39/17/343843917.db2.gz PVHPJYMUXBJWCR-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cn1nncc1-c1ncccc1O 129104369 343843931 /nfs/dbraw/zinc/84/39/31/343843931.db2.gz BKESDMDVNAQDFJ-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN CSCCNN(C)C 129072396 343843958 /nfs/dbraw/zinc/84/39/58/343843958.db2.gz INZBFSHGYNKXIP-UHFFFAOYSA-N 0 0 134.248 0.416 10 0 ACAERN Cn1nccc1NC[C@@H]1CCOC1 129080545 343843963 /nfs/dbraw/zinc/84/39/63/343843963.db2.gz QDDLTESRAGZVFX-QMMMGPOBSA-N 0 0 181.239 0.869 10 0 ACAERN CNC(=O)NC(C)(C)CCO 129112377 343844400 /nfs/dbraw/zinc/84/44/00/343844400.db2.gz IMIWYIZJLBZLDN-UHFFFAOYSA-N 0 0 160.217 0.076 10 0 ACAERN Cn1nncc1-c1cncc(O)c1 129106659 343844521 /nfs/dbraw/zinc/84/45/21/343844521.db2.gz ASKSNFGRFNWZIC-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1nn(C)cc1[C@H]1OCC[C@H]1CO 129149816 343845014 /nfs/dbraw/zinc/84/50/14/343845014.db2.gz VUKNOACJVYICIF-WPRPVWTQSA-N 0 0 196.250 0.798 10 0 ACAERN Cc1nn(C)cc1[C@@H]1OCC[C@@H]1CO 129150398 343845160 /nfs/dbraw/zinc/84/51/60/343845160.db2.gz VUKNOACJVYICIF-PSASIEDQSA-N 0 0 196.250 0.798 10 0 ACAERN Cc1nn(C)cc1[C@H]1OCC[C@@H]1CO 129150227 343845287 /nfs/dbraw/zinc/84/52/87/343845287.db2.gz VUKNOACJVYICIF-SCZZXKLOSA-N 0 0 196.250 0.798 10 0 ACAERN Cc1nn(C)cc1[C@@H]1C[C@H]1CO 129177058 343845595 /nfs/dbraw/zinc/84/55/95/343845595.db2.gz TUDAZVKOCWFSMH-JGVFFNPUSA-N 0 0 166.224 0.824 10 0 ACAERN Cn1cc([C@H](O)CO)c(C(C)(C)C)n1 129183003 343845659 /nfs/dbraw/zinc/84/56/59/343845659.db2.gz AVQRFPTVPXJYLE-MRVPVSSYSA-N 0 0 198.266 0.743 10 0 ACAERN O=C1CC([C@@H]2CCCO2)CC(=O)N1 129199737 343845695 /nfs/dbraw/zinc/84/56/95/343845695.db2.gz NAPHVHJMIUGWMZ-ZETCQYMHSA-N 0 0 183.207 0.218 10 0 ACAERN Cc1nn(C)cc1[C@H]1C[C@H]1CO 129177257 343845747 /nfs/dbraw/zinc/84/57/47/343845747.db2.gz TUDAZVKOCWFSMH-YUMQZZPRSA-N 0 0 166.224 0.824 10 0 ACAERN O=C1CC([C@H]2CCCO2)CC(=O)N1 129199529 343845838 /nfs/dbraw/zinc/84/58/38/343845838.db2.gz NAPHVHJMIUGWMZ-SSDOTTSWSA-N 0 0 183.207 0.218 10 0 ACAERN Cn1cc([C@@H](O)CO)c(C(C)(C)C)n1 129183234 343845874 /nfs/dbraw/zinc/84/58/74/343845874.db2.gz AVQRFPTVPXJYLE-QMMMGPOBSA-N 0 0 198.266 0.743 10 0 ACAERN Cc1nn(C)cc1[C@@H]1C[C@@H]1CO 129176623 343845878 /nfs/dbraw/zinc/84/58/78/343845878.db2.gz TUDAZVKOCWFSMH-HTQZYQBOSA-N 0 0 166.224 0.824 10 0 ACAERN Cc1nn(C)cc1[C@H]1C[C@@H]1CO 129176848 343845964 /nfs/dbraw/zinc/84/59/64/343845964.db2.gz TUDAZVKOCWFSMH-SFYZADRCSA-N 0 0 166.224 0.824 10 0 ACAERN Cc1c[nH]nc1NC(=O)C[NH2+]C1CC1 129214959 343846229 /nfs/dbraw/zinc/84/62/29/343846229.db2.gz UCFHBWPSRLIDFA-UHFFFAOYSA-N 0 0 194.238 0.409 10 0 ACAERN CCC[C@H]([NH3+])C(=O)Nc1n[nH]cc1C 129218964 343846343 /nfs/dbraw/zinc/84/63/43/343846343.db2.gz NCPTZNJRKUBFOV-ZETCQYMHSA-N 0 0 196.254 0.784 10 0 ACAERN O=Cc1nc(C[C@@H]2CCCCO2)no1 129240378 343846371 /nfs/dbraw/zinc/84/63/71/343846371.db2.gz YLKQMTPCYVMIMH-ZETCQYMHSA-N 0 0 196.206 0.994 10 0 ACAERN C[C@@H]1CC[C@H](N2CC(=O)CC2=O)C1 129240985 343846403 /nfs/dbraw/zinc/84/64/03/343846403.db2.gz AQGPHVXRPCOPPC-SFYZADRCSA-N 0 0 181.235 0.976 10 0 ACAERN Cc1c[nH]nc1NC(=O)C1([NH3+])CC1 129216553 343846441 /nfs/dbraw/zinc/84/64/41/343846441.db2.gz TXBXRUALYQINLF-UHFFFAOYSA-N 0 0 180.211 0.148 10 0 ACAERN Cc1c[nH]nc1NC(=O)[C@H]([NH3+])C(C)C 129233075 343846561 /nfs/dbraw/zinc/84/65/61/343846561.db2.gz SIXOKQBBXAAUDN-SSDOTTSWSA-N 0 0 196.254 0.640 10 0 ACAERN O=Cc1nc(C[C@H]2CCCCO2)no1 129240600 343846632 /nfs/dbraw/zinc/84/66/32/343846632.db2.gz YLKQMTPCYVMIMH-SSDOTTSWSA-N 0 0 196.206 0.994 10 0 ACAERN C[C@@H](NC(=O)C[NH3+])C(C)(C)C 133407005 343918348 /nfs/dbraw/zinc/91/83/48/343918348.db2.gz XDMDSDPQGOVOOJ-ZCFIWIBFSA-N 0 0 158.245 0.496 10 0 ACAERN CC[C@](C)([NH3+])C(=O)Nc1n[nH]cc1C 129260592 343846793 /nfs/dbraw/zinc/84/67/93/343846793.db2.gz OXDARJUERLSKRZ-VIFPVBQESA-N 0 0 196.254 0.784 10 0 ACAERN NNc1cnnn1-c1ccccc1 129246171 343846807 /nfs/dbraw/zinc/84/68/07/343846807.db2.gz XFKQVPYVMJSQOT-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1c[nH]nc1NC(=O)[C@@H]([NH3+])C(C)C 129256533 343846819 /nfs/dbraw/zinc/84/68/19/343846819.db2.gz SIXOKQBBXAAUDN-ZETCQYMHSA-N 0 0 196.254 0.640 10 0 ACAERN C[C@@H]1CC[C@H](N2CCC(=O)C2=O)C1 129242681 343846827 /nfs/dbraw/zinc/84/68/27/343846827.db2.gz GGHLYJPCGAMSCD-SFYZADRCSA-N 0 0 181.235 0.976 10 0 ACAERN CCc1c[nH]nc1NC(=O)[C@@H]([NH3+])CC 129267293 343846831 /nfs/dbraw/zinc/84/68/31/343846831.db2.gz BOFUIDXZNAQNDJ-ZETCQYMHSA-N 0 0 196.254 0.648 10 0 ACAERN C[C@H]1CC[C@@H](N2CCC(=O)C2=O)C1 129243288 343846844 /nfs/dbraw/zinc/84/68/44/343846844.db2.gz GGHLYJPCGAMSCD-JGVFFNPUSA-N 0 0 181.235 0.976 10 0 ACAERN C[NH2+][C@@H](C)C(=O)Nc1n[nH]cc1C 129251745 343846852 /nfs/dbraw/zinc/84/68/52/343846852.db2.gz GBRPCXSVXLTZHO-LURJTMIESA-N 0 0 182.227 0.265 10 0 ACAERN CO[C@@H](C)Cc1nc(C)nc(N)n1 129267363 343846859 /nfs/dbraw/zinc/84/68/59/343846859.db2.gz QSXSDEWNPNHVFF-YFKPBYRVSA-N 0 0 182.227 0.340 10 0 ACAERN C[C@H]1CC[C@@H](N2CC(=O)CC2=O)C1 129241593 343846868 /nfs/dbraw/zinc/84/68/68/343846868.db2.gz AQGPHVXRPCOPPC-JGVFFNPUSA-N 0 0 181.235 0.976 10 0 ACAERN CCc1c[nH]nc1NC(=O)[C@H]([NH3+])CC 129267069 343846933 /nfs/dbraw/zinc/84/69/33/343846933.db2.gz BOFUIDXZNAQNDJ-SSDOTTSWSA-N 0 0 196.254 0.648 10 0 ACAERN C[NH2+][C@H](C)C(=O)Nc1n[nH]cc1C 129251533 343846983 /nfs/dbraw/zinc/84/69/83/343846983.db2.gz GBRPCXSVXLTZHO-ZCFIWIBFSA-N 0 0 182.227 0.265 10 0 ACAERN Nc1ncnc(C[C@@H]2CCCCO2)n1 129268450 343847017 /nfs/dbraw/zinc/84/70/17/343847017.db2.gz UACNSNFEWYEXIK-ZETCQYMHSA-N 0 0 194.238 0.565 10 0 ACAERN C[C@@H]1CC[C@@H](N2CCC(=O)C2=O)C1 129243068 343847022 /nfs/dbraw/zinc/84/70/22/343847022.db2.gz GGHLYJPCGAMSCD-HTQZYQBOSA-N 0 0 181.235 0.976 10 0 ACAERN CC[C@@](C)([NH3+])C(=O)Nc1n[nH]cc1C 129260817 343847145 /nfs/dbraw/zinc/84/71/45/343847145.db2.gz OXDARJUERLSKRZ-SECBINFHSA-N 0 0 196.254 0.784 10 0 ACAERN CO[C@H](C)Cc1nc(C)nc(N)n1 129267114 343847158 /nfs/dbraw/zinc/84/71/58/343847158.db2.gz QSXSDEWNPNHVFF-RXMQYKEDSA-N 0 0 182.227 0.340 10 0 ACAERN C[C@H]1CC[C@H](N2CCC(=O)C2=O)C1 129242859 343847167 /nfs/dbraw/zinc/84/71/67/343847167.db2.gz GGHLYJPCGAMSCD-YUMQZZPRSA-N 0 0 181.235 0.976 10 0 ACAERN CCc1c[nH]nc1NC(=O)[C@H](C)[NH3+] 129265061 343847171 /nfs/dbraw/zinc/84/71/71/343847171.db2.gz TUDCDBDJHLZSBZ-YFKPBYRVSA-N 0 0 182.227 0.258 10 0 ACAERN Cc1c[nH]nc1NC(=O)C(C)(C)[NH3+] 129257520 343847173 /nfs/dbraw/zinc/84/71/73/343847173.db2.gz HQTFRCDKADFRPY-UHFFFAOYSA-N 0 0 182.227 0.394 10 0 ACAERN OCc1nc(C[C@H]2CCCCO2)no1 129252492 343847186 /nfs/dbraw/zinc/84/71/86/343847186.db2.gz FUCXVQWSKXSECR-SSDOTTSWSA-N 0 0 198.222 0.674 10 0 ACAERN CCC1(CC)N=C(NC)NC1=O 133474661 343919860 /nfs/dbraw/zinc/91/98/60/343919860.db2.gz KCFBAVTZEXQXRL-UHFFFAOYSA-N 0 0 169.228 0.250 10 0 ACAERN Cc1cccnc1NC(C)(CO)CO 129271617 343847523 /nfs/dbraw/zinc/84/75/23/343847523.db2.gz MNOUBUNCFWGDER-UHFFFAOYSA-N 0 0 196.250 0.545 10 0 ACAERN OCc1nnc(C[C@H]2CCCCO2)[nH]1 129287535 343847560 /nfs/dbraw/zinc/84/75/60/343847560.db2.gz HRKBBWYZXRBBPN-SSDOTTSWSA-N 0 0 197.238 0.409 10 0 ACAERN CC[C@@H](NN)[C@@]1(C)CCCO1 129296892 343847619 /nfs/dbraw/zinc/84/76/19/343847619.db2.gz GCSAHFUEVYTAFX-HTQZYQBOSA-N 0 0 158.245 0.797 10 0 ACAERN CC[C@H](NN)[C@]1(C)CCCO1 129296278 343847628 /nfs/dbraw/zinc/84/76/28/343847628.db2.gz GCSAHFUEVYTAFX-YUMQZZPRSA-N 0 0 158.245 0.797 10 0 ACAERN OCc1nnc(C[C@@H]2CCCCO2)[nH]1 129287326 343847648 /nfs/dbraw/zinc/84/76/48/343847648.db2.gz HRKBBWYZXRBBPN-ZETCQYMHSA-N 0 0 197.238 0.409 10 0 ACAERN COCCC(=O)Nc1ncccc1N 129301385 343847680 /nfs/dbraw/zinc/84/76/80/343847680.db2.gz YXZJLCYEKQBESP-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN CC(=O)CC(=O)Nc1n[nH]cc1C 129300914 343847689 /nfs/dbraw/zinc/84/76/89/343847689.db2.gz KIFSYPKHPYAXKY-UHFFFAOYSA-N 0 0 181.195 0.636 10 0 ACAERN CC(=O)CC(=O)Nc1n[nH]c(C)c1C 129300469 343847705 /nfs/dbraw/zinc/84/77/05/343847705.db2.gz YDVAIOGIZMOELE-UHFFFAOYSA-N 0 0 195.222 0.944 10 0 ACAERN CC[C@H](NN)[C@@]1(C)CCCO1 129296675 343847735 /nfs/dbraw/zinc/84/77/35/343847735.db2.gz GCSAHFUEVYTAFX-JGVFFNPUSA-N 0 0 158.245 0.797 10 0 ACAERN Cc1ccc(NC(C)(CO)CO)nc1 129273427 343847736 /nfs/dbraw/zinc/84/77/36/343847736.db2.gz CYBUNPAKYFQXBG-UHFFFAOYSA-N 0 0 196.250 0.545 10 0 ACAERN Cc1cccc(NC(C)(CO)CO)n1 129268639 343847742 /nfs/dbraw/zinc/84/77/42/343847742.db2.gz HVWSWUKQCBVCDS-UHFFFAOYSA-N 0 0 196.250 0.545 10 0 ACAERN CC[C@@H](NN)[C@]1(C)CCCO1 129296474 343847746 /nfs/dbraw/zinc/84/77/46/343847746.db2.gz GCSAHFUEVYTAFX-SFYZADRCSA-N 0 0 158.245 0.797 10 0 ACAERN CCc1cc(NC(=O)CC(C)=O)n[nH]1 129299062 343847765 /nfs/dbraw/zinc/84/77/65/343847765.db2.gz PQPURXSTXMPBJX-UHFFFAOYSA-N 0 0 195.222 0.890 10 0 ACAERN Nc1ncnc(C[C@H]2CCCCO2)n1 129268661 343847768 /nfs/dbraw/zinc/84/77/68/343847768.db2.gz UACNSNFEWYEXIK-SSDOTTSWSA-N 0 0 194.238 0.565 10 0 ACAERN CSCC(=O)Nc1ncccc1N 129294222 343847787 /nfs/dbraw/zinc/84/77/87/343847787.db2.gz FEERHXOVFMESTI-UHFFFAOYSA-N 0 0 197.263 0.965 10 0 ACAERN CCc1c[nH]nc1NC(=O)CC(C)=O 129301447 343847799 /nfs/dbraw/zinc/84/77/99/343847799.db2.gz OHHGYHKCUUPGAU-UHFFFAOYSA-N 0 0 195.222 0.890 10 0 ACAERN CC(C)(CNC=O)C(N)=S 129309852 343847951 /nfs/dbraw/zinc/84/79/51/343847951.db2.gz WTOVTHJSPMFEGE-UHFFFAOYSA-N 0 0 160.242 0.045 10 0 ACAERN NC(=O)Nc1ncccc1N 129329029 343847979 /nfs/dbraw/zinc/84/79/79/343847979.db2.gz CVMNRTHQKZEULI-UHFFFAOYSA-N 0 0 152.157 0.154 10 0 ACAERN C[C@@H]1NCN(CCC2CC2)C1=O 129331649 343848014 /nfs/dbraw/zinc/84/80/14/343848014.db2.gz WWXFFOXCTWQBDX-ZETCQYMHSA-N 0 0 168.240 0.564 10 0 ACAERN CNC(=O)Nc1ncccc1N 129327846 343848025 /nfs/dbraw/zinc/84/80/25/343848025.db2.gz QXLGRDUWTRRQAP-UHFFFAOYSA-N 0 0 166.184 0.415 10 0 ACAERN CN(C)C(=O)Nc1ncccc1N 129327637 343848030 /nfs/dbraw/zinc/84/80/30/343848030.db2.gz BECNQKRRXWVEGD-UHFFFAOYSA-N 0 0 180.211 0.757 10 0 ACAERN CCc1cc(NC(N)=O)n[nH]1 129330189 343848110 /nfs/dbraw/zinc/84/81/10/343848110.db2.gz QANOOXZSOICFGD-UHFFFAOYSA-N 0 0 154.173 0.463 10 0 ACAERN CO[C@@H](C)C(=O)Nc1ncccc1N 129319475 343848118 /nfs/dbraw/zinc/84/81/18/343848118.db2.gz GQHUGKJDMSXEGX-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN CCNC(=O)Nc1ncccc1N 129329518 343848145 /nfs/dbraw/zinc/84/81/45/343848145.db2.gz GNCKJBUMFKDCKS-UHFFFAOYSA-N 0 0 180.211 0.805 10 0 ACAERN C[C@H]1NCN(CCC2CC2)C1=O 129331424 343848162 /nfs/dbraw/zinc/84/81/62/343848162.db2.gz WWXFFOXCTWQBDX-SSDOTTSWSA-N 0 0 168.240 0.564 10 0 ACAERN CC=CC(=O)Nc1nc(OC)n[nH]1 129331633 343848169 /nfs/dbraw/zinc/84/81/69/343848169.db2.gz PQHMUQOZZDKXTF-ONEGZZNKSA-N 0 0 182.183 0.328 10 0 ACAERN CCc1cc(NC=O)n[nH]1 129309660 343848179 /nfs/dbraw/zinc/84/81/79/343848179.db2.gz INMDJDZCQNRJCG-UHFFFAOYSA-N 0 0 139.158 0.540 10 0 ACAERN CO[C@H](C)C(=O)Nc1ncccc1N 129319669 343848188 /nfs/dbraw/zinc/84/81/88/343848188.db2.gz GQHUGKJDMSXEGX-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN Nc1cccnc1NC(=O)NC1CC1 129330449 343848190 /nfs/dbraw/zinc/84/81/90/343848190.db2.gz MRIYUMLRCFCYND-UHFFFAOYSA-N 0 0 192.222 0.948 10 0 ACAERN Cc1c[nH]nc1NC=O 129321189 343848231 /nfs/dbraw/zinc/84/82/31/343848231.db2.gz UMDSOZIVGSOSCC-UHFFFAOYSA-N 0 0 125.131 0.286 10 0 ACAERN CCc1c[nH]nc1NC=O 129326073 343848255 /nfs/dbraw/zinc/84/82/55/343848255.db2.gz VSNXSFVDYQPJIK-UHFFFAOYSA-N 0 0 139.158 0.540 10 0 ACAERN CCCc1cc(NC(N)=O)n[nH]1 129334167 343848269 /nfs/dbraw/zinc/84/82/69/343848269.db2.gz MYAGUTVCWRAPBA-UHFFFAOYSA-N 0 0 168.200 0.853 10 0 ACAERN CCc1cc(NC(=O)NC)n[nH]1 129329086 343848279 /nfs/dbraw/zinc/84/82/79/343848279.db2.gz KUEAKAKTDDERRH-UHFFFAOYSA-N 0 0 168.200 0.723 10 0 ACAERN CCOCC(=O)Nc1ncccc1N 129308200 343848290 /nfs/dbraw/zinc/84/82/90/343848290.db2.gz KBZBPPHLNJAHHE-UHFFFAOYSA-N 0 0 195.222 0.639 10 0 ACAERN COCC(=O)Nc1ncccc1N 129306176 343848300 /nfs/dbraw/zinc/84/83/00/343848300.db2.gz SCJJLOURTYBGNP-UHFFFAOYSA-N 0 0 181.195 0.249 10 0 ACAERN CCc1cc(NS(C)(=O)=O)[nH]n1 129352011 343848562 /nfs/dbraw/zinc/84/85/62/343848562.db2.gz JHZMWMDMLYXXLA-UHFFFAOYSA-N 0 0 189.240 0.344 10 0 ACAERN CCN1C(=O)C[C@@H](C(C)C)NC1=O 129343933 343848590 /nfs/dbraw/zinc/84/85/90/343848590.db2.gz BTVWLHWKSSHLQF-ZETCQYMHSA-N 0 0 184.239 0.973 10 0 ACAERN CCN1C(=O)C[C@H](C(C)C)NC1=O 129343728 343848603 /nfs/dbraw/zinc/84/86/03/343848603.db2.gz BTVWLHWKSSHLQF-SSDOTTSWSA-N 0 0 184.239 0.973 10 0 ACAERN CCc1c[nH]nc1NC(=O)NC 129347243 343848658 /nfs/dbraw/zinc/84/86/58/343848658.db2.gz OMJUBCKLYLKGRT-UHFFFAOYSA-N 0 0 168.200 0.723 10 0 ACAERN CNC(=O)Nc1n[nH]c(C)c1C 129338252 343848698 /nfs/dbraw/zinc/84/86/98/343848698.db2.gz FDLLWQOOHGNDNW-UHFFFAOYSA-N 0 0 168.200 0.778 10 0 ACAERN Cc1[nH]nc(NC(N)=O)c1C 129339351 343848709 /nfs/dbraw/zinc/84/87/09/343848709.db2.gz XVZLNEURINIPQE-UHFFFAOYSA-N 0 0 154.173 0.517 10 0 ACAERN Cc1c[nH]nc1NC(N)=O 129343936 343848797 /nfs/dbraw/zinc/84/87/97/343848797.db2.gz NANDZKOGGZXYHK-UHFFFAOYSA-N 0 0 140.146 0.209 10 0 ACAERN CCNC(=O)Nc1n[nH]cc1C 129343720 343848800 /nfs/dbraw/zinc/84/88/00/343848800.db2.gz UCAWXWBFFUGGFM-UHFFFAOYSA-N 0 0 168.200 0.860 10 0 ACAERN CCc1c[nH]nc1NC(N)=O 129348110 343848821 /nfs/dbraw/zinc/84/88/21/343848821.db2.gz BAWHBBLNDYVRNK-UHFFFAOYSA-N 0 0 154.173 0.463 10 0 ACAERN Cc1c[nH]nc1[N-]S(C)(=O)=O 129369239 343848862 /nfs/dbraw/zinc/84/88/62/343848862.db2.gz KJIIGFSTDJHJQN-UHFFFAOYSA-N 0 0 175.213 0.090 10 0 ACAERN CNC(=O)Nc1n[nH]cc1C 129343280 343848927 /nfs/dbraw/zinc/84/89/27/343848927.db2.gz QEXVPDPKNFZLPG-UHFFFAOYSA-N 0 0 154.173 0.469 10 0 ACAERN Cc1ccc2c(c1)[C@@](O)(C(N)=O)CC2 129417460 343849144 /nfs/dbraw/zinc/84/91/44/343849144.db2.gz PLAPAZUPGFJJQP-LLVKDONJSA-N 0 0 191.230 0.614 10 0 ACAERN O=C1CNCN1CCC1CC1 129393372 343849152 /nfs/dbraw/zinc/84/91/52/343849152.db2.gz NFYZVQSAVKYHED-UHFFFAOYSA-N 0 0 154.213 0.176 10 0 ACAERN CC(=O)CN(C)[C@@H]1CCO[C@@H]1C 133523276 343921059 /nfs/dbraw/zinc/92/10/59/343921059.db2.gz XOGBMIBJFISBSN-RKDXNWHRSA-N 0 0 171.240 0.685 10 0 ACAERN Nc1ncccc1NC1(CO)CCC1 129404232 343849337 /nfs/dbraw/zinc/84/93/37/343849337.db2.gz APURJAMMLRXMKY-UHFFFAOYSA-N 0 0 193.250 0.991 10 0 ACAERN Cc1ccc2c(c1)[C@](O)(C(N)=O)CC2 129417205 343849382 /nfs/dbraw/zinc/84/93/82/343849382.db2.gz PLAPAZUPGFJJQP-NSHDSACASA-N 0 0 191.230 0.614 10 0 ACAERN O=C1N(CCC2CC2)CNC12CC2 129381189 343849492 /nfs/dbraw/zinc/84/94/92/343849492.db2.gz NTUFUCFUTPQUDC-UHFFFAOYSA-N 0 0 180.251 0.708 10 0 ACAERN C[C@H]1N[C@@H](C)N(CCC2CC2)C1=O 129438639 343849857 /nfs/dbraw/zinc/84/98/57/343849857.db2.gz AHKGTIVYYFPFCS-HTQZYQBOSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1N[C@@H](C)N(CCC2CC2)C1=O 129438854 343849866 /nfs/dbraw/zinc/84/98/66/343849866.db2.gz AHKGTIVYYFPFCS-JGVFFNPUSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1N[C@H](C)C(=O)N1CCC1CC1 129439112 343849886 /nfs/dbraw/zinc/84/98/86/343849886.db2.gz AHKGTIVYYFPFCS-SFYZADRCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1N[C@H](C)N(CCC2CC2)C1=O 129439302 343849915 /nfs/dbraw/zinc/84/99/15/343849915.db2.gz AHKGTIVYYFPFCS-YUMQZZPRSA-N 0 0 182.267 0.953 10 0 ACAERN Cc1c(O)n2ncc(C)c2[nH]c1=O 129435705 343849978 /nfs/dbraw/zinc/84/99/78/343849978.db2.gz BLVCUDMDPYSCSM-UHFFFAOYSA-N 0 0 179.179 0.345 10 0 ACAERN Cc1nn2c(O)cc(=O)[nH]c2c1C 129424747 343849984 /nfs/dbraw/zinc/84/99/84/343849984.db2.gz DZMRUEOSPLYLPU-UHFFFAOYSA-N 0 0 179.179 0.345 10 0 ACAERN Cc1nn2c(O)c(C)c(=O)[nH]c2c1C 129425441 343850171 /nfs/dbraw/zinc/85/01/71/343850171.db2.gz BJMFAMAWQWIVFE-UHFFFAOYSA-N 0 0 193.206 0.653 10 0 ACAERN O=C([O-])[C@]1(C2CC2)CCC[NH2+]C1 129466942 343851259 /nfs/dbraw/zinc/85/12/59/343851259.db2.gz NIWOOZYBWVEJPH-SECBINFHSA-N 0 0 169.224 0.851 10 0 ACAERN Cc1c[nH]nc1NC(=O)OCCO 129479109 343851012 /nfs/dbraw/zinc/85/10/12/343851012.db2.gz NFKGSBAAANYPPR-UHFFFAOYSA-N 0 0 185.183 0.259 10 0 ACAERN N[C@@H](CCO)c1nc2ncccc2o1 129471715 343851115 /nfs/dbraw/zinc/85/11/15/343851115.db2.gz IIHTYYYJWBCWIA-LURJTMIESA-N 0 0 193.206 0.605 10 0 ACAERN C[C@@H](O)[C@H](N)c1nc2ncccc2o1 129485756 343851188 /nfs/dbraw/zinc/85/11/88/343851188.db2.gz GGQCMLDDJYZJAJ-VDTYLAMSSA-N 0 0 193.206 0.603 10 0 ACAERN O=C([O-])[C@]1(C2CC2)CC[NH2+]C1 129468107 343851255 /nfs/dbraw/zinc/85/12/55/343851255.db2.gz LARLMQBLIFZIIP-MRVPVSSYSA-N 0 0 155.197 0.461 10 0 ACAERN Cc1cnn2cc(C=O)cnc12 129469579 343851284 /nfs/dbraw/zinc/85/12/84/343851284.db2.gz UZTNTZMYXUISIC-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN Cc1c[nH]nc1NC(=O)CC[C@@H](C)O 129478221 343851322 /nfs/dbraw/zinc/85/13/22/343851322.db2.gz ROSLLSGVXXQTON-SSDOTTSWSA-N 0 0 197.238 0.818 10 0 ACAERN Cc1c[nH]nc1NC(=O)CC[C@H](C)O 129478453 343851433 /nfs/dbraw/zinc/85/14/33/343851433.db2.gz ROSLLSGVXXQTON-ZETCQYMHSA-N 0 0 197.238 0.818 10 0 ACAERN C[C@@H](O)[C@@H](N)c1nc2ncccc2o1 129486171 343851450 /nfs/dbraw/zinc/85/14/50/343851450.db2.gz GGQCMLDDJYZJAJ-IYSWYEEDSA-N 0 0 193.206 0.603 10 0 ACAERN O=C([O-])[C@@]1(C2CC2)CCC[NH2+]C1 129467189 343851477 /nfs/dbraw/zinc/85/14/77/343851477.db2.gz NIWOOZYBWVEJPH-VIFPVBQESA-N 0 0 169.224 0.851 10 0 ACAERN O=C([O-])[C@@]1(C2CC2)CC[NH2+]C1 129467901 343851507 /nfs/dbraw/zinc/85/15/07/343851507.db2.gz LARLMQBLIFZIIP-QMMMGPOBSA-N 0 0 155.197 0.461 10 0 ACAERN C[C@H](O)[C@H](N)c1nc2ncccc2o1 129485550 343851529 /nfs/dbraw/zinc/85/15/29/343851529.db2.gz GGQCMLDDJYZJAJ-FSPLSTOPSA-N 0 0 193.206 0.603 10 0 ACAERN C[C@H](O)[C@@H](N)c1nc2ncccc2o1 129485944 343851535 /nfs/dbraw/zinc/85/15/35/343851535.db2.gz GGQCMLDDJYZJAJ-CAHLUQPWSA-N 0 0 193.206 0.603 10 0 ACAERN Cc1ccc2oc([C@H](N)CO)nc2n1 129540888 343852290 /nfs/dbraw/zinc/85/22/90/343852290.db2.gz HAHMSRUQQSPZGD-ZCFIWIBFSA-N 0 0 193.206 0.523 10 0 ACAERN Cc1ccc2oc([C@@H](N)CO)nc2n1 129541064 343852532 /nfs/dbraw/zinc/85/25/32/343852532.db2.gz HAHMSRUQQSPZGD-LURJTMIESA-N 0 0 193.206 0.523 10 0 ACAERN Cc1ccc2oc(CN)nc2n1 129546727 343852612 /nfs/dbraw/zinc/85/26/12/343852612.db2.gz QXPGJFVUJDEOOS-UHFFFAOYSA-N 0 0 163.180 0.990 10 0 ACAERN OCC1(Nc2ccncn2)CCC1 129586604 343853115 /nfs/dbraw/zinc/85/31/15/343853115.db2.gz WZPAEICVROQWCU-UHFFFAOYSA-N 0 0 179.223 0.804 10 0 ACAERN COc1cccc(NCC(N)=O)c1N 129563306 343853221 /nfs/dbraw/zinc/85/32/21/343853221.db2.gz XQGDKGQRJSXQAW-UHFFFAOYSA-N 0 0 195.222 0.175 10 0 ACAERN OCC1(Nc2nncs2)CCC1 129583927 343853243 /nfs/dbraw/zinc/85/32/43/343853243.db2.gz GXKFNZISVHTUIS-UHFFFAOYSA-N 0 0 185.252 0.865 10 0 ACAERN Nc1noc(C(F)F)n1 129599369 343853716 /nfs/dbraw/zinc/85/37/16/343853716.db2.gz GPZIEOGWFLVFNJ-UHFFFAOYSA-N 0 0 135.073 0.589 10 0 ACAERN CC[C@H](NN)c1ncc[nH]1 129606399 343853820 /nfs/dbraw/zinc/85/38/20/343853820.db2.gz VQGMSNOKCXNXMK-YFKPBYRVSA-N 0 0 140.190 0.324 10 0 ACAERN CN1C(=O)C[C@@H](C(C)(C)C)NC1=O 129654608 343854167 /nfs/dbraw/zinc/85/41/67/343854167.db2.gz GXCGROZLWWWEIH-LURJTMIESA-N 0 0 184.239 0.973 10 0 ACAERN CSCCN1CCO[C@H](CO)C1 129640780 343854258 /nfs/dbraw/zinc/85/42/58/343854258.db2.gz GYZFQYPZZRVGMZ-QMMMGPOBSA-N 0 0 191.296 0.043 10 0 ACAERN O[C@H](Cc1ncc[nH]1)C(F)F 129615109 343854221 /nfs/dbraw/zinc/85/42/21/343854221.db2.gz IOUABCLMEPRULV-SCSAIBSYSA-N 0 0 162.139 0.578 10 0 ACAERN CCCNC(=O)Nc1nc(OC)n[nH]1 129619886 343854240 /nfs/dbraw/zinc/85/42/40/343854240.db2.gz SQKHBEIHEKQBDM-UHFFFAOYSA-N 0 0 199.214 0.345 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)C(F)F 129614895 343854244 /nfs/dbraw/zinc/85/42/44/343854244.db2.gz IOUABCLMEPRULV-BYPYZUCNSA-N 0 0 162.139 0.578 10 0 ACAERN CN1C(=O)C[C@H](C(C)(C)C)NC1=O 129654830 343854248 /nfs/dbraw/zinc/85/42/48/343854248.db2.gz GXCGROZLWWWEIH-ZCFIWIBFSA-N 0 0 184.239 0.973 10 0 ACAERN Nc1noc(C(F)(F)Cl)n1 129639424 343854250 /nfs/dbraw/zinc/85/42/50/343854250.db2.gz RHYOGYFNQVBLAW-UHFFFAOYSA-N 0 0 169.518 0.940 10 0 ACAERN O=C1OCCCN1C1(CO)CCC1 129621456 343854320 /nfs/dbraw/zinc/85/43/20/343854320.db2.gz UPVSVQRFJIQSMG-UHFFFAOYSA-N 0 0 185.223 0.744 10 0 ACAERN COc1n[nH]c(NC(=O)NC(C)C)n1 129624652 343854321 /nfs/dbraw/zinc/85/43/21/343854321.db2.gz LUYGEKLYHUWECB-UHFFFAOYSA-N 0 0 199.214 0.343 10 0 ACAERN CCN(C)C(=O)Nc1nc(OC)n[nH]1 129616228 343854360 /nfs/dbraw/zinc/85/43/60/343854360.db2.gz MJUKEKQFNFMFIA-UHFFFAOYSA-N 0 0 199.214 0.297 10 0 ACAERN N[C@@H](CO)c1noc(-c2ccco2)n1 129717373 343855232 /nfs/dbraw/zinc/85/52/32/343855232.db2.gz UREMBPPMDMVFFW-YFKPBYRVSA-N 0 0 195.178 0.322 10 0 ACAERN C[C@@H]1CC[C@@H](NC(=S)NN)C1 129703931 343855411 /nfs/dbraw/zinc/85/54/11/343855411.db2.gz GAZIIXJEAILRFF-PHDIDXHHSA-N 0 0 173.285 0.513 10 0 ACAERN N[C@H](CO)c1noc(-c2ccco2)n1 129717161 343855498 /nfs/dbraw/zinc/85/54/98/343855498.db2.gz UREMBPPMDMVFFW-RXMQYKEDSA-N 0 0 195.178 0.322 10 0 ACAERN C[C@@H]1CC[C@H](NC(=S)NN)C1 129703520 343855525 /nfs/dbraw/zinc/85/55/25/343855525.db2.gz GAZIIXJEAILRFF-RITPCOANSA-N 0 0 173.285 0.513 10 0 ACAERN CC1(C)CC[C@@H](NC(=S)NN)C1 129704547 343855570 /nfs/dbraw/zinc/85/55/70/343855570.db2.gz FLUIODLEOCEQMA-ZCFIWIBFSA-N 0 0 187.312 0.903 10 0 ACAERN C[C@H]1CC[C@@H](NC(=S)NN)C1 129704115 343855614 /nfs/dbraw/zinc/85/56/14/343855614.db2.gz GAZIIXJEAILRFF-NTSWFWBYSA-N 0 0 173.285 0.513 10 0 ACAERN Cc1cnccc1CNC#N 129779821 343856942 /nfs/dbraw/zinc/85/69/42/343856942.db2.gz VSRVIYAVOIWHRB-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN O=C(NC1(CO)CCC1)n1ccnc1 129861801 343858250 /nfs/dbraw/zinc/85/82/50/343858250.db2.gz MRZSBKGOXOZVGC-UHFFFAOYSA-N 0 0 195.222 0.356 10 0 ACAERN N[C@@H](CN1CCCCC1)c1ncon1 129894391 343858741 /nfs/dbraw/zinc/85/87/41/343858741.db2.gz RUNOSIDYJNQYIA-QMMMGPOBSA-N 0 0 196.254 0.555 10 0 ACAERN Cc1cnccc1Cn1nnnc1N 129900448 343858815 /nfs/dbraw/zinc/85/88/15/343858815.db2.gz CSBXGAHGGXXSEB-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN N[C@H](CN1CCCCC1)c1ncon1 129894145 343858921 /nfs/dbraw/zinc/85/89/21/343858921.db2.gz RUNOSIDYJNQYIA-MRVPVSSYSA-N 0 0 196.254 0.555 10 0 ACAERN NNCc1ccc(F)cn1 129953547 343859240 /nfs/dbraw/zinc/85/92/40/343859240.db2.gz MYFPAZDLFSAIJW-UHFFFAOYSA-N 0 0 141.149 0.184 10 0 ACAERN C[C@H]1CC[C@H](N2CC(=O)NCC2=O)C1 129973563 343859331 /nfs/dbraw/zinc/85/93/31/343859331.db2.gz RQLZJNXWTOLQAW-YUMQZZPRSA-N 0 0 196.250 0.133 10 0 ACAERN [NH3+]CCNc1ccc(C(=O)[O-])nc1 129980753 343859365 /nfs/dbraw/zinc/85/93/65/343859365.db2.gz NGWUENWNZYWBJB-UHFFFAOYSA-N 0 0 181.195 0.150 10 0 ACAERN C[C@H]1CC[C@@H](N2CC(=O)NCC2=O)C1 129973975 343859428 /nfs/dbraw/zinc/85/94/28/343859428.db2.gz RQLZJNXWTOLQAW-JGVFFNPUSA-N 0 0 196.250 0.133 10 0 ACAERN Nc1nnc(-c2ccc(F)cn2)o1 129955100 343859432 /nfs/dbraw/zinc/85/94/32/343859432.db2.gz KMKVWSGFDXVMGQ-UHFFFAOYSA-N 0 0 180.142 0.853 10 0 ACAERN Nc1n[nH]c(-c2ccc(F)cn2)n1 129953779 343859464 /nfs/dbraw/zinc/85/94/64/343859464.db2.gz BZNJCTKNMOUNJP-UHFFFAOYSA-N 0 0 179.158 0.588 10 0 ACAERN CC1(C)CCC[C@H]1N1CNCC1=O 129930889 343859461 /nfs/dbraw/zinc/85/94/61/343859461.db2.gz LVBAYKNLHDAIHA-MRVPVSSYSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@@H]1CC[C@H](N2CC(=O)NCC2=O)C1 129973348 343859480 /nfs/dbraw/zinc/85/94/80/343859480.db2.gz RQLZJNXWTOLQAW-SFYZADRCSA-N 0 0 196.250 0.133 10 0 ACAERN OC1(CNc2nncs2)CCC1 129968654 343859487 /nfs/dbraw/zinc/85/94/87/343859487.db2.gz ONGTUNAEIXLXGN-UHFFFAOYSA-N 0 0 185.252 0.865 10 0 ACAERN C[C@@H]1CC[C@@H](N2CC(=O)NCC2=O)C1 129973755 343859501 /nfs/dbraw/zinc/85/95/01/343859501.db2.gz RQLZJNXWTOLQAW-HTQZYQBOSA-N 0 0 196.250 0.133 10 0 ACAERN Cn1nc(-c2ccc(F)cn2)nc1N 129954873 343859533 /nfs/dbraw/zinc/85/95/33/343859533.db2.gz ROWAPEYYAVSNFO-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN CC1(C)CCC[C@@H]1N1CNCC1=O 129930667 343859564 /nfs/dbraw/zinc/85/95/64/343859564.db2.gz LVBAYKNLHDAIHA-QMMMGPOBSA-N 0 0 182.267 0.954 10 0 ACAERN O=C(NC1COC1)c1ccc(F)cn1 129998862 343859766 /nfs/dbraw/zinc/85/97/66/343859766.db2.gz MWONHAQCFBCJLK-UHFFFAOYSA-N 0 0 196.181 0.349 10 0 ACAERN C[C@@H]1CC[C@@H](N2CN[C@H](C)C2=O)C1 130010892 343859777 /nfs/dbraw/zinc/85/97/77/343859777.db2.gz MHOYOGYSQCIEOY-IWSPIJDZSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1CC[C@@H](N2CC(=O)NC2=O)C1 130004892 343859880 /nfs/dbraw/zinc/85/98/80/343859880.db2.gz WQILQWJUPHLDKI-RNFRBKRXSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@H]1CC[C@@H](N2CNCC2=O)C1 130010212 343859888 /nfs/dbraw/zinc/85/98/88/343859888.db2.gz ONEHSMOTOIECFG-JGVFFNPUSA-N 0 0 168.240 0.564 10 0 ACAERN C[C@H]1CC[C@H](N2CC(=O)NC2=O)C1 130004717 343859897 /nfs/dbraw/zinc/85/98/97/343859897.db2.gz WQILQWJUPHLDKI-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H]1CC[C@H](N2CN[C@H](C)C2=O)C1 130010442 343859908 /nfs/dbraw/zinc/85/99/08/343859908.db2.gz MHOYOGYSQCIEOY-HLTSFMKQSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1CC[C@H](N2CNCC2=O)C1 130009516 343859915 /nfs/dbraw/zinc/85/99/15/343859915.db2.gz ONEHSMOTOIECFG-SFYZADRCSA-N 0 0 168.240 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/nfs/dbraw/zinc/86/04/19/343860419.db2.gz MBCKJAHYPLUXOX-UHFFFAOYSA-N 0 0 164.212 0.323 10 0 ACAERN CC1(C)CC[C@@H](N2CNCC2=O)C1 130032390 343860445 /nfs/dbraw/zinc/86/04/45/343860445.db2.gz MMEWQHVUKNPIMJ-MRVPVSSYSA-N 0 0 182.267 0.954 10 0 ACAERN CNC(=O)c1ccc(NC)cn1 130039246 343860457 /nfs/dbraw/zinc/86/04/57/343860457.db2.gz GZCPUOAUFQRZLA-UHFFFAOYSA-N 0 0 165.196 0.483 10 0 ACAERN CNc1ccc(C(=O)N(C)C)nc1 130032747 343860546 /nfs/dbraw/zinc/86/05/46/343860546.db2.gz PXUYNFGDNMWTCQ-UHFFFAOYSA-N 0 0 179.223 0.825 10 0 ACAERN C[C@@H]1CC[C@H](N2C(=O)CN[C@H]2C)C1 130013052 343860558 /nfs/dbraw/zinc/86/05/58/343860558.db2.gz RNBXUJHHNBEHPJ-HLTSFMKQSA-N 0 0 182.267 0.953 10 0 ACAERN CCNC(=O)c1ccc(NC)cn1 130040001 343860564 /nfs/dbraw/zinc/86/05/64/343860564.db2.gz HUYXRBHUPOXGIZ-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CC(C)c1cc(=N)n2c(n1)NCC2 130036169 343860590 /nfs/dbraw/zinc/86/05/90/343860590.db2.gz ZWGNHXIMTYLUND-UHFFFAOYSA-N 0 0 178.239 0.569 10 0 ACAERN Nc1noc(-c2ccc(F)cn2)n1 130023869 343860606 /nfs/dbraw/zinc/86/06/06/343860606.db2.gz ALKIXZUBRUNMLC-UHFFFAOYSA-N 0 0 180.142 0.853 10 0 ACAERN CC(C)(C)c1cc(=N)n2c(n1)NCC2 130036810 343860739 /nfs/dbraw/zinc/86/07/39/343860739.db2.gz BPIFGDWDZHNEQX-UHFFFAOYSA-N 0 0 192.266 0.959 10 0 ACAERN Nc1cc(CO)c(N)cc1F 130026788 343860783 /nfs/dbraw/zinc/86/07/83/343860783.db2.gz JIUHALXOQPHKRT-UHFFFAOYSA-N 0 0 156.160 0.482 10 0 ACAERN NCc1noc(-c2ccc(F)cn2)n1 130020573 343860808 /nfs/dbraw/zinc/86/08/08/343860808.db2.gz UZTLACCQBMOWIU-UHFFFAOYSA-N 0 0 194.169 0.729 10 0 ACAERN CC1(C)CC[C@H](N2CNCC2=O)C1 130032167 343860912 /nfs/dbraw/zinc/86/09/12/343860912.db2.gz MMEWQHVUKNPIMJ-QMMMGPOBSA-N 0 0 182.267 0.954 10 0 ACAERN O=C1CNCN1C[C@@H]1CCCS1 130054480 343860989 /nfs/dbraw/zinc/86/09/89/343860989.db2.gz RHCKPEIBMBXKFL-ZETCQYMHSA-N 0 0 186.280 0.271 10 0 ACAERN CNc1ccc(C(N)=O)nc1 130042229 343861037 /nfs/dbraw/zinc/86/10/37/343861037.db2.gz CPDBETKHZBOFAW-UHFFFAOYSA-N 0 0 151.169 0.222 10 0 ACAERN 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130201816 343864763 /nfs/dbraw/zinc/86/47/63/343864763.db2.gz PSQLRCXEWZHNRR-JTQLQIEISA-N 0 0 195.218 0.886 10 0 ACAERN NC(=O)NC(=O)c1ccc(F)cn1 130226194 343864789 /nfs/dbraw/zinc/86/47/89/343864789.db2.gz LKBXCOVREDMKHL-UHFFFAOYSA-N 0 0 183.142 0.029 10 0 ACAERN O=c1[n-]nc(-c2ccc(F)cn2)o1 130225736 343865037 /nfs/dbraw/zinc/86/50/37/343865037.db2.gz FATJLFLLUAIORV-UHFFFAOYSA-N 0 0 181.126 0.564 10 0 ACAERN CN(C)c1cccnc1C(N)=S 130213249 343865256 /nfs/dbraw/zinc/86/52/56/343865256.db2.gz FVDDRFURXLNTLL-UHFFFAOYSA-N 0 0 181.264 0.782 10 0 ACAERN N[C@H](CO)c1nc(C(F)(F)F)no1 130265771 343865413 /nfs/dbraw/zinc/86/54/13/343865413.db2.gz HIUWGPJTZUBHMF-UWTATZPHSA-N 0 0 197.116 0.081 10 0 ACAERN CS(=O)(=O)Cc1ccc(C=O)o1 130280810 343865521 /nfs/dbraw/zinc/86/55/21/343865521.db2.gz MRKPHWRDEOAPNU-UHFFFAOYSA-N 0 0 188.204 0.637 10 0 ACAERN N[C@@H](CO)c1nc(C(F)(F)F)no1 130265575 343865835 /nfs/dbraw/zinc/86/58/35/343865835.db2.gz HIUWGPJTZUBHMF-REOHCLBHSA-N 0 0 197.116 0.081 10 0 ACAERN 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/nfs/dbraw/zinc/86/76/96/343867696.db2.gz MKOXXHMDKBZSAH-IUCAKERBSA-N 0 0 198.266 0.333 10 0 ACAERN CCOC(=O)COCC(F)F 130404988 343867879 /nfs/dbraw/zinc/86/78/79/343867879.db2.gz OBKURPZIFDIUSL-UHFFFAOYSA-N 0 0 168.139 0.831 10 0 ACAERN Cn1ncnc1C[C@H](N)C(F)(F)F 130410832 343868102 /nfs/dbraw/zinc/86/81/02/343868102.db2.gz IMWYHJCLXWOUHR-BYPYZUCNSA-N 0 0 194.160 0.247 10 0 ACAERN Cn1ncnc1C[C@@H](N)C(F)(F)F 130411018 343868154 /nfs/dbraw/zinc/86/81/54/343868154.db2.gz IMWYHJCLXWOUHR-SCSAIBSYSA-N 0 0 194.160 0.247 10 0 ACAERN CC(C)[C@@H]1NCC(=O)N1[C@@H]1CCOC1 130453641 343868672 /nfs/dbraw/zinc/86/86/72/343868672.db2.gz CQUCDZAZNOUZLD-PSASIEDQSA-N 0 0 198.266 0.189 10 0 ACAERN CCC[C@@H]1NCN([C@@H]2CCOC2)C1=O 130445236 343868480 /nfs/dbraw/zinc/86/84/80/343868480.db2.gz TZTVKFIYLYUWPF-BDAKNGLRSA-N 0 0 198.266 0.333 10 0 ACAERN CCC[C@@H]1NCN([C@H]2CCOC2)C1=O 130445678 343868533 /nfs/dbraw/zinc/86/85/33/343868533.db2.gz TZTVKFIYLYUWPF-IUCAKERBSA-N 0 0 198.266 0.333 10 0 ACAERN CC(C)[C@H]1NCC(=O)N1[C@@H]1CCOC1 130453878 343868544 /nfs/dbraw/zinc/86/85/44/343868544.db2.gz CQUCDZAZNOUZLD-SCZZXKLOSA-N 0 0 198.266 0.189 10 0 ACAERN CCC[C@H]1NCN([C@@H]2CCOC2)C1=O 130444985 343868714 /nfs/dbraw/zinc/86/87/14/343868714.db2.gz TZTVKFIYLYUWPF-RKDXNWHRSA-N 0 0 198.266 0.333 10 0 ACAERN CC(C)[C@@H]1NCC(=O)N1[C@H]1CCOC1 130454094 343868739 /nfs/dbraw/zinc/86/87/39/343868739.db2.gz CQUCDZAZNOUZLD-WCBMZHEXSA-N 0 0 198.266 0.189 10 0 ACAERN CCC[C@H]1NCN([C@H]2CCOC2)C1=O 130445430 343868791 /nfs/dbraw/zinc/86/87/91/343868791.db2.gz TZTVKFIYLYUWPF-DTWKUNHWSA-N 0 0 198.266 0.333 10 0 ACAERN CC(C)[C@@H]1NCN([C@H]2CCOC2)C1=O 130481556 343869002 /nfs/dbraw/zinc/86/90/02/343869002.db2.gz IOAKTSLZIJCIBL-IUCAKERBSA-N 0 0 198.266 0.189 10 0 ACAERN CC(C)[C@H]1NCN([C@@H]2CCOC2)C1=O 130480945 343869042 /nfs/dbraw/zinc/86/90/42/343869042.db2.gz IOAKTSLZIJCIBL-RKDXNWHRSA-N 0 0 198.266 0.189 10 0 ACAERN C[C@H]([NH3+])c1cncn1[C@H]1CCOC1 130506491 343869115 /nfs/dbraw/zinc/86/91/15/343869115.db2.gz STLOYFHBNPKTCY-YUMQZZPRSA-N 0 0 181.239 0.864 10 0 ACAERN C[C@H]([NH3+])c1cncn1[C@@H]1CCOC1 130506300 343869244 /nfs/dbraw/zinc/86/92/44/343869244.db2.gz STLOYFHBNPKTCY-JGVFFNPUSA-N 0 0 181.239 0.864 10 0 ACAERN CC(C)[C@H]1NCN([C@H]2CCOC2)C1=O 130481386 343869252 /nfs/dbraw/zinc/86/92/52/343869252.db2.gz IOAKTSLZIJCIBL-DTWKUNHWSA-N 0 0 198.266 0.189 10 0 ACAERN CSCCN1CCCN(N)C1=O 130499859 343869315 /nfs/dbraw/zinc/86/93/15/343869315.db2.gz WSBWUWLNGIXBAR-UHFFFAOYSA-N 0 0 189.284 0.351 10 0 ACAERN CC(C)[C@@H]1NCN([C@@H]2CCOC2)C1=O 130481164 343869324 /nfs/dbraw/zinc/86/93/24/343869324.db2.gz IOAKTSLZIJCIBL-BDAKNGLRSA-N 0 0 198.266 0.189 10 0 ACAERN COc1cccnc1C(N)=S 130485381 343869388 /nfs/dbraw/zinc/86/93/88/343869388.db2.gz GUQDJCIUWFEWTG-UHFFFAOYSA-N 0 0 168.221 0.724 10 0 ACAERN C[C@@H]([NH3+])c1cncn1[C@H]1CCOC1 130510071 343869754 /nfs/dbraw/zinc/86/97/54/343869754.db2.gz STLOYFHBNPKTCY-SFYZADRCSA-N 0 0 181.239 0.864 10 0 ACAERN C[C@@H]([NH3+])c1cncn1[C@@H]1CCOC1 130509852 343869921 /nfs/dbraw/zinc/86/99/21/343869921.db2.gz STLOYFHBNPKTCY-HTQZYQBOSA-N 0 0 181.239 0.864 10 0 ACAERN NNCc1cccc2c1NCC2 130562038 343870319 /nfs/dbraw/zinc/87/03/19/343870319.db2.gz NFZUPNCBYHPUGS-UHFFFAOYSA-N 0 0 163.224 0.618 10 0 ACAERN C[C@@H](OCC(F)F)C(N)=S 130641460 343871508 /nfs/dbraw/zinc/87/15/08/343871508.db2.gz HHJKFVPKUVCRLE-GSVOUGTGSA-N 0 0 169.196 0.943 10 0 ACAERN C=CC(=O)N[C@@H]1CCCCC[C@@H]1O 130687989 343872632 /nfs/dbraw/zinc/87/26/32/343872632.db2.gz MVRNXUQUOBYHFK-BDAKNGLRSA-N 0 0 183.251 0.982 10 0 ACAERN C=CC(=O)N[C@@H]1CCCCC[C@H]1O 130688414 343872633 /nfs/dbraw/zinc/87/26/33/343872633.db2.gz MVRNXUQUOBYHFK-RKDXNWHRSA-N 0 0 183.251 0.982 10 0 ACAERN C=CC(=O)N[C@H]1CCCCC[C@@H]1O 130688192 343872714 /nfs/dbraw/zinc/87/27/14/343872714.db2.gz MVRNXUQUOBYHFK-IUCAKERBSA-N 0 0 183.251 0.982 10 0 ACAERN Cc1cscc1CN1CNCC1=O 130670148 343872731 /nfs/dbraw/zinc/87/27/31/343872731.db2.gz XZNFXGHVOXYEPH-UHFFFAOYSA-N 0 0 196.275 0.946 10 0 ACAERN C=CC(=O)N[C@H]1CCCCC[C@H]1O 130688612 343872740 /nfs/dbraw/zinc/87/27/40/343872740.db2.gz MVRNXUQUOBYHFK-DTWKUNHWSA-N 0 0 183.251 0.982 10 0 ACAERN O=C(Cc1ccoc1)c1cn[nH]n1 130686931 343872777 /nfs/dbraw/zinc/87/27/77/343872777.db2.gz QOTCYJLDZNSTEW-UHFFFAOYSA-N 0 0 177.163 0.823 10 0 ACAERN O=C(Cc1ccco1)c1cn[nH]n1 130687151 343872783 /nfs/dbraw/zinc/87/27/83/343872783.db2.gz DWGOTYHSSJLHQG-UHFFFAOYSA-N 0 0 177.163 0.823 10 0 ACAERN N#CNCc1ccoc1 130674901 343872801 /nfs/dbraw/zinc/87/28/01/343872801.db2.gz OXDWCMRZDKGWCJ-UHFFFAOYSA-N 0 0 122.127 0.850 10 0 ACAERN CC(C)[C@H](O)CN1C(=O)C[C@@H](C)C1=O 130722313 343873866 /nfs/dbraw/zinc/87/38/66/343873866.db2.gz BALUXUHGEUDPLM-HTQZYQBOSA-N 0 0 199.250 0.398 10 0 ACAERN O=C1CC(=O)N(Cc2ccoc2)C1 130736295 343873872 /nfs/dbraw/zinc/87/38/72/343873872.db2.gz WXVSKQMUDXDPNO-UHFFFAOYSA-N 0 0 179.175 0.581 10 0 ACAERN N#CN[C@H]1CCCCC[C@@H]1O 130726907 343873885 /nfs/dbraw/zinc/87/38/85/343873885.db2.gz 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/nfs/dbraw/zinc/87/50/78/343875078.db2.gz VRXAFAZMHYALNG-QMMMGPOBSA-N 0 0 193.206 0.861 10 0 ACAERN Nc1n[nH]cc1[C@H](O)Cc1ccoc1 130781299 343875133 /nfs/dbraw/zinc/87/51/33/343875133.db2.gz VRXAFAZMHYALNG-MRVPVSSYSA-N 0 0 193.206 0.861 10 0 ACAERN O[C@H]1CCOC[C@@H]1OCC(F)F 130772680 343875146 /nfs/dbraw/zinc/87/51/46/343875146.db2.gz FGXKYLUQTAPBRY-WDSKDSINSA-N 0 0 182.166 0.418 10 0 ACAERN O[C@H]1CCOC[C@H]1OCC(F)F 130772873 343875162 /nfs/dbraw/zinc/87/51/62/343875162.db2.gz FGXKYLUQTAPBRY-NTSWFWBYSA-N 0 0 182.166 0.418 10 0 ACAERN O[C@@H](Cc1ccco1)c1nc[nH]n1 130779746 343875170 /nfs/dbraw/zinc/87/51/70/343875170.db2.gz KQTVNXSICLINFY-ZETCQYMHSA-N 0 0 179.179 0.674 10 0 ACAERN O[C@@H]1CCOC[C@@H]1OCC(F)F 130772237 343875173 /nfs/dbraw/zinc/87/51/73/343875173.db2.gz FGXKYLUQTAPBRY-RITPCOANSA-N 0 0 182.166 0.418 10 0 ACAERN O[C@H](Cc1ccco1)c1nc[nH]n1 130779965 343875185 /nfs/dbraw/zinc/87/51/85/343875185.db2.gz KQTVNXSICLINFY-SSDOTTSWSA-N 0 0 179.179 0.674 10 0 ACAERN Nc1n[nH]cc1[C@H](O)Cc1ccco1 130781720 343875195 /nfs/dbraw/zinc/87/51/95/343875195.db2.gz QNAWZYKJAGHXGK-MRVPVSSYSA-N 0 0 193.206 0.861 10 0 ACAERN O[C@H](Cc1ccoc1)c1nc[nH]n1 130779519 343875202 /nfs/dbraw/zinc/87/52/02/343875202.db2.gz MEJRVKNTSCTJDM-SSDOTTSWSA-N 0 0 179.179 0.674 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)Cc1ccco1 130781520 343875204 /nfs/dbraw/zinc/87/52/04/343875204.db2.gz QNAWZYKJAGHXGK-QMMMGPOBSA-N 0 0 193.206 0.861 10 0 ACAERN NNC(=S)NCc1ccoc1 130830717 343875732 /nfs/dbraw/zinc/87/57/32/343875732.db2.gz GHIQFXDKNXKTHO-UHFFFAOYSA-N 0 0 171.225 0.117 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](C)[N@@H+]1CC[C@@H](N)C1 130850473 343876202 /nfs/dbraw/zinc/87/62/02/343876202.db2.gz UIEJZFGRCVLXDS-BIIVOSGPSA-N 0 0 186.255 0.129 10 0 ACAERN O=CN[C@H]1CCCCC[C@H]1O 130850436 343876248 /nfs/dbraw/zinc/87/62/48/343876248.db2.gz AFSVNSODVUQVTC-JGVFFNPUSA-N 0 0 157.213 0.426 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[N@@H+]1CC[C@@H](N)C1 130850286 343876270 /nfs/dbraw/zinc/87/62/70/343876270.db2.gz UIEJZFGRCVLXDS-BWZBUEFSSA-N 0 0 186.255 0.129 10 0 ACAERN O=CN[C@@H]1CCCCC[C@@H]1O 130851082 343876331 /nfs/dbraw/zinc/87/63/31/343876331.db2.gz AFSVNSODVUQVTC-SFYZADRCSA-N 0 0 157.213 0.426 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[N@@H+]1CC[C@@H](N)C1 130850065 343876403 /nfs/dbraw/zinc/87/64/03/343876403.db2.gz UIEJZFGRCVLXDS-XLPZGREQSA-N 0 0 186.255 0.129 10 0 ACAERN C[C@@H]([C@@H](C)C(=O)[O-])[N@@H+]1CC[C@@H](N)C1 130850680 343876593 /nfs/dbraw/zinc/87/65/93/343876593.db2.gz UIEJZFGRCVLXDS-GJMOJQLCSA-N 0 0 186.255 0.129 10 0 ACAERN O=CN[C@@H]1CCCCC[C@H]1O 130850614 343876620 /nfs/dbraw/zinc/87/66/20/343876620.db2.gz AFSVNSODVUQVTC-HTQZYQBOSA-N 0 0 157.213 0.426 10 0 ACAERN NC(=O)N[C@H]1CCCCC[C@H]1O 130907744 343877000 /nfs/dbraw/zinc/87/70/00/343877000.db2.gz BBUJKSDTYSYYOJ-NKWVEPMBSA-N 0 0 172.228 0.348 10 0 ACAERN C[C@H]1NCN(C[C@]2(C)CCCO2)C1=O 130904781 343877025 /nfs/dbraw/zinc/87/70/25/343877025.db2.gz GVFJBLIWRVZCHS-SCZZXKLOSA-N 0 0 198.266 0.333 10 0 ACAERN Nc1nc(NCc2ccoc2)n[nH]1 130907270 343877035 /nfs/dbraw/zinc/87/70/35/343877035.db2.gz IAAMFTWZFJPFBJ-UHFFFAOYSA-N 0 0 179.183 0.592 10 0 ACAERN NC1N=NC(=S)N1Cc1ccoc1 130885027 343877091 /nfs/dbraw/zinc/87/70/91/343877091.db2.gz LOIYOMZDDUBKPN-UHFFFAOYSA-N 0 0 196.235 0.790 10 0 ACAERN O=c1[nH][nH]c(=S)n1Cc1ccoc1 130876120 343877094 /nfs/dbraw/zinc/87/70/94/343877094.db2.gz CLHMWGCRXLBUSY-UHFFFAOYSA-N 0 0 197.219 0.501 10 0 ACAERN O[C@@H](Cc1ccoc1)c1cn[nH]n1 130867112 343877107 /nfs/dbraw/zinc/87/71/07/343877107.db2.gz TVTIGDTZXAMRST-QMMMGPOBSA-N 0 0 179.179 0.674 10 0 ACAERN C[C@H]1NCN(C[C@@]2(C)CCCO2)C1=O 130905215 343877111 /nfs/dbraw/zinc/87/71/11/343877111.db2.gz GVFJBLIWRVZCHS-PSASIEDQSA-N 0 0 198.266 0.333 10 0 ACAERN O[C@H](Cc1ccoc1)c1cn[nH]n1 130867305 343877143 /nfs/dbraw/zinc/87/71/43/343877143.db2.gz TVTIGDTZXAMRST-MRVPVSSYSA-N 0 0 179.179 0.674 10 0 ACAERN CNC(=S)N[C@@H]1CCC[C@@H]1OC 130904713 343877150 /nfs/dbraw/zinc/87/71/50/343877150.db2.gz KMANOWWEUAGMGP-RQJHMYQMSA-N 0 0 188.296 0.648 10 0 ACAERN C[C@@H]1NCN(C[C@]2(C)CCCO2)C1=O 130905019 343877166 /nfs/dbraw/zinc/87/71/66/343877166.db2.gz GVFJBLIWRVZCHS-WPRPVWTQSA-N 0 0 198.266 0.333 10 0 ACAERN C[C@@H]1NCN(C[C@@]2(C)CCCO2)C1=O 130905426 343877197 /nfs/dbraw/zinc/87/71/97/343877197.db2.gz GVFJBLIWRVZCHS-WCBMZHEXSA-N 0 0 198.266 0.333 10 0 ACAERN NC(=O)N[C@H]1CCCCC[C@@H]1O 130908174 343877207 /nfs/dbraw/zinc/87/72/07/343877207.db2.gz BBUJKSDTYSYYOJ-BQBZGAKWSA-N 0 0 172.228 0.348 10 0 ACAERN CNC(=S)N[C@H]1CCC[C@@H]1OC 130904897 343877279 /nfs/dbraw/zinc/87/72/79/343877279.db2.gz KMANOWWEUAGMGP-BQBZGAKWSA-N 0 0 188.296 0.648 10 0 ACAERN CNC(=O)N[C@H]1CCCCC[C@H]1O 130911007 343877467 /nfs/dbraw/zinc/87/74/67/343877467.db2.gz FTWBMVVEPFMKGA-JGVFFNPUSA-N 0 0 186.255 0.609 10 0 ACAERN CNC(=O)N[C@@H]1CCCCC[C@H]1O 130910785 343877471 /nfs/dbraw/zinc/87/74/71/343877471.db2.gz FTWBMVVEPFMKGA-HTQZYQBOSA-N 0 0 186.255 0.609 10 0 ACAERN C[C@H](O)CCS[C@H](C)CO 130958031 343877546 /nfs/dbraw/zinc/87/75/46/343877546.db2.gz RKWCPKOACYTMGX-NKWVEPMBSA-N 0 0 164.270 0.871 10 0 ACAERN C[C@@H](CO)SCC[C@@H](C)O 130957828 343877580 /nfs/dbraw/zinc/87/75/80/343877580.db2.gz RKWCPKOACYTMGX-RQJHMYQMSA-N 0 0 164.270 0.871 10 0 ACAERN CNC(=O)N[C@@H]1CCCCC[C@@H]1O 130910340 343877629 /nfs/dbraw/zinc/87/76/29/343877629.db2.gz FTWBMVVEPFMKGA-SFYZADRCSA-N 0 0 186.255 0.609 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@H]1OC 130915823 343877704 /nfs/dbraw/zinc/87/77/04/343877704.db2.gz MNLRPLPNHBQVQB-NKWVEPMBSA-N 0 0 172.228 0.483 10 0 ACAERN NC(=O)N[C@@H]1CCCCC[C@@H]1O 130908367 343877713 /nfs/dbraw/zinc/87/77/13/343877713.db2.gz BBUJKSDTYSYYOJ-RQJHMYQMSA-N 0 0 172.228 0.348 10 0 ACAERN CNC(=O)N[C@@H]1CCC[C@@H]1OC 130915257 343877750 /nfs/dbraw/zinc/87/77/50/343877750.db2.gz MNLRPLPNHBQVQB-RQJHMYQMSA-N 0 0 172.228 0.483 10 0 ACAERN CC(C)[C@H](CO)N1CCCNC1=O 130914332 343877755 /nfs/dbraw/zinc/87/77/55/343877755.db2.gz LJASQFFVBMKANP-QMMMGPOBSA-N 0 0 186.255 0.419 10 0 ACAERN CC(C)[C@H](CO)N1CCNC1=O 130914112 343877766 /nfs/dbraw/zinc/87/77/66/343877766.db2.gz MVWRUGPRXCUSRS-ZETCQYMHSA-N 0 0 172.228 0.029 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@@H]1OC 130915403 343877789 /nfs/dbraw/zinc/87/77/89/343877789.db2.gz MNLRPLPNHBQVQB-BQBZGAKWSA-N 0 0 172.228 0.483 10 0 ACAERN C[C@@H](O)CCS[C@H](C)CO 130958265 343877794 /nfs/dbraw/zinc/87/77/94/343877794.db2.gz RKWCPKOACYTMGX-RNFRBKRXSA-N 0 0 164.270 0.871 10 0 ACAERN O=C1NCCN1Cc1ccoc1 130926009 343877806 /nfs/dbraw/zinc/87/78/06/343877806.db2.gz WUBBALDHRFBNQH-UHFFFAOYSA-N 0 0 166.180 0.805 10 0 ACAERN COc1cncc(NN)c1 130972584 343878045 /nfs/dbraw/zinc/87/80/45/343878045.db2.gz PGHTZJXWSCGQAZ-UHFFFAOYSA-N 0 0 139.158 0.376 10 0 ACAERN NNc1cnc(N)s1 130966486 343878064 /nfs/dbraw/zinc/87/80/64/343878064.db2.gz XPNIWRQGDCKVFG-UHFFFAOYSA-N 0 0 130.176 0.011 10 0 ACAERN NN[C@H]1Cc2ccccc2N1 130975420 343878087 /nfs/dbraw/zinc/87/80/87/343878087.db2.gz SGKLQLOKITYRDD-QMMMGPOBSA-N 0 0 149.197 0.444 10 0 ACAERN NN[C@H]1NCCc2ccccc21 130976305 343878189 /nfs/dbraw/zinc/87/81/89/343878189.db2.gz QBACERSUBADRRZ-SECBINFHSA-N 0 0 163.224 0.294 10 0 ACAERN CCc1ccc(CNN)nc1 130974999 343878239 /nfs/dbraw/zinc/87/82/39/343878239.db2.gz LVPHTKPZDBUKBR-UHFFFAOYSA-N 0 0 151.213 0.607 10 0 ACAERN NN[C@@H]1Cc2ccccc2N1 130975619 343878267 /nfs/dbraw/zinc/87/82/67/343878267.db2.gz SGKLQLOKITYRDD-MRVPVSSYSA-N 0 0 149.197 0.444 10 0 ACAERN CCCn1cc(NN)cn1 130968741 343878273 /nfs/dbraw/zinc/87/82/73/343878273.db2.gz WNGABRXSMFFQGI-UHFFFAOYSA-N 0 0 140.190 0.579 10 0 ACAERN Cc1cnc(N)c(NN)c1 130974530 343878295 /nfs/dbraw/zinc/87/82/95/343878295.db2.gz PYSKBGGVFRKOJL-UHFFFAOYSA-N 0 0 138.174 0.258 10 0 ACAERN NN[C@@H]1NCc2ccccc21 130967602 343878303 /nfs/dbraw/zinc/87/83/03/343878303.db2.gz DLLFADYPMCACGI-QMMMGPOBSA-N 0 0 149.197 0.252 10 0 ACAERN NN[C@H]1NCc2ccccc21 130967418 343878310 /nfs/dbraw/zinc/87/83/10/343878310.db2.gz DLLFADYPMCACGI-MRVPVSSYSA-N 0 0 149.197 0.252 10 0 ACAERN C[NH2+][C@H](C)C(=O)Nc1nc(C)co1 130993218 343878574 /nfs/dbraw/zinc/87/85/74/343878574.db2.gz YEQSHJUGULJGAR-ZCFIWIBFSA-N 0 0 183.211 0.529 10 0 ACAERN CO[C@H](C(N)=S)C1CC1 131017830 343878642 /nfs/dbraw/zinc/87/86/42/343878642.db2.gz RVHMNKRLMBBCES-YFKPBYRVSA-N 0 0 145.227 0.698 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@@]1(C)CCCO1 130982338 343878658 /nfs/dbraw/zinc/87/86/58/343878658.db2.gz JEMRWNZOXWWEAE-WCBMZHEXSA-N 0 0 198.266 0.333 10 0 ACAERN C[NH2+][C@@H](C)C(=O)Nc1nc(C)co1 130993371 343878689 /nfs/dbraw/zinc/87/86/89/343878689.db2.gz YEQSHJUGULJGAR-LURJTMIESA-N 0 0 183.211 0.529 10 0 ACAERN C[C@@H]1NCC(=O)N1C[C@@]1(C)CCCO1 130982124 343878738 /nfs/dbraw/zinc/87/87/38/343878738.db2.gz JEMRWNZOXWWEAE-PSASIEDQSA-N 0 0 198.266 0.333 10 0 ACAERN CO[C@@H](C(N)=S)C1CC1 131018041 343878869 /nfs/dbraw/zinc/87/88/69/343878869.db2.gz RVHMNKRLMBBCES-RXMQYKEDSA-N 0 0 145.227 0.698 10 0 ACAERN Cc1noc(NC(=O)C(C)(C)[NH3+])n1 131013169 343878777 /nfs/dbraw/zinc/87/87/77/343878777.db2.gz 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/nfs/dbraw/zinc/87/98/20/343879820.db2.gz TXUIRZPVJKNFHL-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN Nc1ncc(F)c(OCC(F)F)n1 131119483 343879830 /nfs/dbraw/zinc/87/98/30/343879830.db2.gz ZUSXDYCZVJFSIA-UHFFFAOYSA-N 0 0 193.128 0.842 10 0 ACAERN CC[C@@H](OC)c1noc(N)n1 131099028 343879848 /nfs/dbraw/zinc/87/98/48/343879848.db2.gz AYZODMNGBGBVKK-SCSAIBSYSA-N 0 0 157.173 0.749 10 0 ACAERN Nc1nnnn1[C@H]1CCCCC[C@H]1O 131123398 343879850 /nfs/dbraw/zinc/87/98/50/343879850.db2.gz UTUWEHUWKAQTIV-NKWVEPMBSA-N 0 0 197.242 0.121 10 0 ACAERN CC[C@H](OC)c1noc(N)n1 131098816 343879874 /nfs/dbraw/zinc/87/98/74/343879874.db2.gz AYZODMNGBGBVKK-BYPYZUCNSA-N 0 0 157.173 0.749 10 0 ACAERN Nc1cncnc1NCC1(O)CCC1 131099839 343879927 /nfs/dbraw/zinc/87/99/27/343879927.db2.gz XZJCYGOAHJLRNO-UHFFFAOYSA-N 0 0 194.238 0.386 10 0 ACAERN Nc1nccc(OCC(F)F)n1 131106937 343879979 /nfs/dbraw/zinc/87/99/79/343879979.db2.gz SAVUWOAMEFTZOD-UHFFFAOYSA-N 0 0 175.138 0.703 10 0 ACAERN Nc1nnnn1[C@H]1CCCCC[C@@H]1O 131123804 343879997 /nfs/dbraw/zinc/87/99/97/343879997.db2.gz UTUWEHUWKAQTIV-BQBZGAKWSA-N 0 0 197.242 0.121 10 0 ACAERN Cn1nnnc1NC1CC=CC1 131091492 343880002 /nfs/dbraw/zinc/88/00/02/343880002.db2.gz FJEIZGKXVHMTFO-UHFFFAOYSA-N 0 0 165.200 0.341 10 0 ACAERN Nc1ccc(NCC2(O)CCC2)nc1 131096820 343880005 /nfs/dbraw/zinc/88/00/05/343880005.db2.gz FZNCDZPLILSSBV-UHFFFAOYSA-N 0 0 193.250 0.991 10 0 ACAERN Nc1cc(OCC(F)F)nc(N)n1 131118780 343880037 /nfs/dbraw/zinc/88/00/37/343880037.db2.gz PLCGHMPZNNBAHB-UHFFFAOYSA-N 0 0 190.153 0.285 10 0 ACAERN Nc1ncccc1NCC1(O)CCC1 131105544 343880066 /nfs/dbraw/zinc/88/00/66/343880066.db2.gz JTFHLSXRRVOTHX-UHFFFAOYSA-N 0 0 193.250 0.991 10 0 ACAERN Cc1coc(NC(=O)c2cn[nH]c2)n1 131071409 343880082 /nfs/dbraw/zinc/88/00/82/343880082.db2.gz FDSKGLTZCKZWCH-UHFFFAOYSA-N 0 0 192.178 0.958 10 0 ACAERN Nc1cncc(OCC(F)F)n1 131103559 343880143 /nfs/dbraw/zinc/88/01/43/343880143.db2.gz YAIFKGFQJIJGOQ-UHFFFAOYSA-N 0 0 175.138 0.703 10 0 ACAERN C[C@@H]([NH3+])c1n[nH]c(=O)n1C1CCCC1 131153822 343880524 /nfs/dbraw/zinc/88/05/24/343880524.db2.gz URXRMRCSIMHZLL-ZCFIWIBFSA-N 0 0 196.254 0.706 10 0 ACAERN NNc1cncc(OCC(F)F)n1 131130279 343880615 /nfs/dbraw/zinc/88/06/15/343880615.db2.gz UYFRGUBYYKZGOH-UHFFFAOYSA-N 0 0 190.153 0.406 10 0 ACAERN C[C@H]([NH3+])c1n[nH]c(=O)n1C1CCCC1 131153604 343880640 /nfs/dbraw/zinc/88/06/40/343880640.db2.gz URXRMRCSIMHZLL-LURJTMIESA-N 0 0 196.254 0.706 10 0 ACAERN C[C@H]([NH3+])c1n[nH]c(=O)n1C(C)(C)C 131151424 343880662 /nfs/dbraw/zinc/88/06/62/343880662.db2.gz QFMFUZPYIIBTKU-YFKPBYRVSA-N 0 0 184.243 0.346 10 0 ACAERN [NH3+]Cc1n[nH]c(=O)n1C1CCCC1 131142479 343880710 /nfs/dbraw/zinc/88/07/10/343880710.db2.gz IWYNZVHITSBEFR-UHFFFAOYSA-N 0 0 182.227 0.145 10 0 ACAERN Nc1nnnn1[C@@H]1CCCCC[C@@H]1O 131124015 343880749 /nfs/dbraw/zinc/88/07/49/343880749.db2.gz UTUWEHUWKAQTIV-RQJHMYQMSA-N 0 0 197.242 0.121 10 0 ACAERN C[C@H]1NCN(CC(F)F)C1=O 131172647 343881720 /nfs/dbraw/zinc/88/17/20/343881720.db2.gz PMPZTKSSCKKHKE-SCSAIBSYSA-N 0 0 164.155 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Nc1nc(NCc2cncs2)n[nH]1 131733026 343888163 /nfs/dbraw/zinc/88/81/63/343888163.db2.gz JWWVVMJZIXYIJY-UHFFFAOYSA-N 0 0 196.239 0.456 10 0 ACAERN CSC(F)(F)CN 131746598 343888488 /nfs/dbraw/zinc/88/84/88/343888488.db2.gz NEKNLNCDKKNAOF-UHFFFAOYSA-N 0 0 127.159 0.901 10 0 ACAERN CC[C@H](O)CCNC(=O)CSC 131807860 343888645 /nfs/dbraw/zinc/88/86/45/343888645.db2.gz WULRLLAQFXFXNR-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN CS(=O)(=O)Cc1nc(N)cs1 131819797 343888879 /nfs/dbraw/zinc/88/88/79/343888879.db2.gz DWUQASADQOOTPS-UHFFFAOYSA-N 0 0 192.265 0.270 10 0 ACAERN CC[C@@H](O)CCNC(=O)CSC 131808085 343888900 /nfs/dbraw/zinc/88/89/00/343888900.db2.gz WULRLLAQFXFXNR-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CC(=O)CC(=O)Nc1nc(C)ns1 131816742 343888992 /nfs/dbraw/zinc/88/89/92/343888992.db2.gz DPTDXABKBMCSLT-UHFFFAOYSA-N 0 0 199.235 0.764 10 0 ACAERN CN1CCO[C@H](c2nc(N)cs2)C1 131835475 343889220 /nfs/dbraw/zinc/88/92/20/343889220.db2.gz SBRWPXXLBQJXCM-LURJTMIESA-N 0 0 199.279 0.728 10 0 ACAERN COCc1nc(N)cs1 131838135 343889294 /nfs/dbraw/zinc/88/92/94/343889294.db2.gz UXEJKTIMGRRANL-UHFFFAOYSA-N 0 0 144.199 0.872 10 0 ACAERN CN1CCO[C@@H](c2nc(N)cs2)C1 131835657 343889306 /nfs/dbraw/zinc/88/93/06/343889306.db2.gz SBRWPXXLBQJXCM-ZCFIWIBFSA-N 0 0 199.279 0.728 10 0 ACAERN CNC(=O)NOCC(F)(F)F 131835736 343889345 /nfs/dbraw/zinc/88/93/45/343889345.db2.gz JXWLWXOXDWJDQU-UHFFFAOYSA-N 0 0 172.106 0.409 10 0 ACAERN CC1(C)C[C@@H](N2CNCC2=O)CCO1 131855843 343889772 /nfs/dbraw/zinc/88/97/72/343889772.db2.gz UNUHMAOIBHMHRK-QMMMGPOBSA-N 0 0 198.266 0.333 10 0 ACAERN CC1(C)C[C@H](N2CNCC2=O)CCO1 131855644 343889802 /nfs/dbraw/zinc/88/98/02/343889802.db2.gz UNUHMAOIBHMHRK-MRVPVSSYSA-N 0 0 198.266 0.333 10 0 ACAERN COCCc1nc(N)cs1 131866300 343889864 /nfs/dbraw/zinc/88/98/64/343889864.db2.gz LQPGUBFPYPXRTB-UHFFFAOYSA-N 0 0 158.226 0.914 10 0 ACAERN C[C@H](O)c1cn(Cc2ccoc2)nn1 131881619 343890359 /nfs/dbraw/zinc/89/03/59/343890359.db2.gz YDUBSCMIFHJQLS-ZETCQYMHSA-N 0 0 193.206 0.973 10 0 ACAERN Cc1sc(N2CCOCC2)nc1N 131886949 343890375 /nfs/dbraw/zinc/89/03/75/343890375.db2.gz XWHQHKKNRIGKTA-UHFFFAOYSA-N 0 0 199.279 0.870 10 0 ACAERN [NH3+]Cc1cn(Cc2ccoc2)nn1 131879917 343890411 /nfs/dbraw/zinc/89/04/11/343890411.db2.gz DBPMXALZYFVNBI-UHFFFAOYSA-N 0 0 178.195 0.378 10 0 ACAERN Cc1cc(F)cc(C(=O)NC(N)=O)c1 131906357 343890860 /nfs/dbraw/zinc/89/08/60/343890860.db2.gz JYFLVUBZTMZSKA-UHFFFAOYSA-N 0 0 196.181 0.943 10 0 ACAERN Cc1cc(N)cc(C(=O)NCCO)c1 131931429 343891140 /nfs/dbraw/zinc/89/11/40/343891140.db2.gz XQQLMRLLQNGEBB-UHFFFAOYSA-N 0 0 194.234 0.299 10 0 ACAERN ONCc1csnn1 131965965 343891692 /nfs/dbraw/zinc/89/16/92/343891692.db2.gz BMVDKDQHJMQRHB-UHFFFAOYSA-N 0 0 131.160 0.017 10 0 ACAERN C[C@@H](NO)c1cnn(C)c1 131970642 343891728 /nfs/dbraw/zinc/89/17/28/343891728.db2.gz SPMBQPCQODZXOE-RXMQYKEDSA-N 0 0 141.174 0.460 10 0 ACAERN C[C@H](NO)c1ccc2[nH]c(=O)[nH]c2c1 131966410 343891842 /nfs/dbraw/zinc/89/18/42/343891842.db2.gz CCIPYIXXSDSERG-YFKPBYRVSA-N 0 0 193.206 0.896 10 0 ACAERN Nc1ccccc1CNO 131972704 343891858 /nfs/dbraw/zinc/89/18/58/343891858.db2.gz AWAPWHVLKXEXDH-UHFFFAOYSA-N 0 0 138.170 0.748 10 0 ACAERN C[C@H](NO)c1cnn(C)c1 131970427 343891870 /nfs/dbraw/zinc/89/18/70/343891870.db2.gz SPMBQPCQODZXOE-YFKPBYRVSA-N 0 0 141.174 0.460 10 0 ACAERN CCn1ccc(CNO)c1 131980504 343891907 /nfs/dbraw/zinc/89/19/07/343891907.db2.gz RYRISFVDXSXWEX-UHFFFAOYSA-N 0 0 140.186 0.987 10 0 ACAERN C[C@@H](NO)c1ccc2[nH]c(=O)[nH]c2c1 131966609 343891914 /nfs/dbraw/zinc/89/19/14/343891914.db2.gz CCIPYIXXSDSERG-RXMQYKEDSA-N 0 0 193.206 0.896 10 0 ACAERN COC[C@@H](C)NO 131998443 343892069 /nfs/dbraw/zinc/89/20/69/343892069.db2.gz OTAVAWJIMNOJMT-SCSAIBSYSA-N 0 0 105.137 0.000 10 0 ACAERN COC[C@H](C)NO 131998255 343892142 /nfs/dbraw/zinc/89/21/42/343892142.db2.gz OTAVAWJIMNOJMT-BYPYZUCNSA-N 0 0 105.137 0.000 10 0 ACAERN Cc1cc2ncc(CNO)cn2n1 132004788 343892457 /nfs/dbraw/zinc/89/24/57/343892457.db2.gz KIKBKZBUYJSXTH-UHFFFAOYSA-N 0 0 178.195 0.517 10 0 ACAERN ONC1CCSCC1 132041860 343892655 /nfs/dbraw/zinc/89/26/55/343892655.db2.gz ATIIHDCKIKMRDR-UHFFFAOYSA-N 0 0 133.216 0.861 10 0 ACAERN C[C@H]1OCC[C@H]1N1CNC2(CC2)C1=O 132039016 343892663 /nfs/dbraw/zinc/89/26/63/343892663.db2.gz AUHIRSHCVNBXIZ-HTQZYQBOSA-N 0 0 196.250 0.086 10 0 ACAERN C[C@@H]1OCC[C@H]1N1CNC2(CC2)C1=O 132039235 343892707 /nfs/dbraw/zinc/89/27/07/343892707.db2.gz AUHIRSHCVNBXIZ-JGVFFNPUSA-N 0 0 196.250 0.086 10 0 ACAERN C[C@H]1OCC[C@@H]1N1CNC2(CC2)C1=O 132039428 343892762 /nfs/dbraw/zinc/89/27/62/343892762.db2.gz AUHIRSHCVNBXIZ-SFYZADRCSA-N 0 0 196.250 0.086 10 0 ACAERN COC[C@H](NO)C1CC1 132038249 343892781 /nfs/dbraw/zinc/89/27/81/343892781.db2.gz NCVLEALCRCVTDE-LURJTMIESA-N 0 0 131.175 0.390 10 0 ACAERN Cc1nn(C)cc1[C@@H](C)NO 132039690 343892854 /nfs/dbraw/zinc/89/28/54/343892854.db2.gz RVDXHZARMNGNSN-ZCFIWIBFSA-N 0 0 155.201 0.768 10 0 ACAERN C[C@H](NO)c1cc[nH]n1 132030184 343892931 /nfs/dbraw/zinc/89/29/31/343892931.db2.gz HFKBWXTVHRPVOU-BYPYZUCNSA-N 0 0 127.147 0.450 10 0 ACAERN CSCCC(C)(CO)CO 132030231 343892950 /nfs/dbraw/zinc/89/29/50/343892950.db2.gz SLYFAWXZSSMETB-UHFFFAOYSA-N 0 0 164.270 0.730 10 0 ACAERN Cc1nn(C)cc1[C@H](C)NO 132039923 343893000 /nfs/dbraw/zinc/89/30/00/343893000.db2.gz RVDXHZARMNGNSN-LURJTMIESA-N 0 0 155.201 0.768 10 0 ACAERN COC[C@@H](NO)C1CC1 132038424 343893008 /nfs/dbraw/zinc/89/30/08/343893008.db2.gz NCVLEALCRCVTDE-ZCFIWIBFSA-N 0 0 131.175 0.390 10 0 ACAERN C[C@@H](NO)c1cc[nH]n1 132030424 343893024 /nfs/dbraw/zinc/89/30/24/343893024.db2.gz HFKBWXTVHRPVOU-SCSAIBSYSA-N 0 0 127.147 0.450 10 0 ACAERN NC(=O)c1csc(CNO)c1 132038030 343893049 /nfs/dbraw/zinc/89/30/49/343893049.db2.gz JOQOISIWVAJEJC-UHFFFAOYSA-N 0 0 172.209 0.326 10 0 ACAERN Cc1nn(C)c2ncc(CNO)cc12 132066616 343893117 /nfs/dbraw/zinc/89/31/17/343893117.db2.gz OZBDMKUCWGLEKY-UHFFFAOYSA-N 0 0 192.222 0.756 10 0 ACAERN ONCc1c[nH]nc1-c1cccnc1 132056076 343893280 /nfs/dbraw/zinc/89/32/80/343893280.db2.gz AZAXPYRKJMRSAR-UHFFFAOYSA-N 0 0 190.206 0.951 10 0 ACAERN Cn1ncc2c1CCC[C@H]2NO 132062643 343893342 /nfs/dbraw/zinc/89/33/42/343893342.db2.gz VOCDFITZRHREJQ-SSDOTTSWSA-N 0 0 167.212 0.776 10 0 ACAERN O=C1CC[C@@H](Cc2ccoc2)C(=O)N1 132073671 343893382 /nfs/dbraw/zinc/89/33/82/343893382.db2.gz RGVKEVMNDFGVSY-QMMMGPOBSA-N 0 0 193.202 0.875 10 0 ACAERN ON[C@H]1COc2cc(O)ccc21 132058122 343893406 /nfs/dbraw/zinc/89/34/06/343893406.db2.gz CVFTWKBDJUNQSH-ZETCQYMHSA-N 0 0 167.164 0.805 10 0 ACAERN O=C1CC[C@H](Cc2ccoc2)C(=O)N1 132073865 343893415 /nfs/dbraw/zinc/89/34/15/343893415.db2.gz RGVKEVMNDFGVSY-MRVPVSSYSA-N 0 0 193.202 0.875 10 0 ACAERN ONCc1cnn2ccccc12 132074672 343893458 /nfs/dbraw/zinc/89/34/58/343893458.db2.gz FCIJPIWAEHFABX-UHFFFAOYSA-N 0 0 163.180 0.813 10 0 ACAERN Cn1ncc2c1CCC[C@@H]2NO 132062847 343893509 /nfs/dbraw/zinc/89/35/09/343893509.db2.gz VOCDFITZRHREJQ-ZETCQYMHSA-N 0 0 167.212 0.776 10 0 ACAERN O=c1ccn(Cc2ccoc2)c(=O)[nH]1 132068569 343893522 /nfs/dbraw/zinc/89/35/22/343893522.db2.gz MKCDMJSMKOHHPA-UHFFFAOYSA-N 0 0 192.174 0.178 10 0 ACAERN CNC(=O)c1ccc(CNO)cc1 132097947 343893623 /nfs/dbraw/zinc/89/36/23/343893623.db2.gz SBLIQEHXSFCUDL-UHFFFAOYSA-N 0 0 180.207 0.525 10 0 ACAERN CO[C@H]1CCCC[C@H]1NO 132079754 343893638 /nfs/dbraw/zinc/89/36/38/343893638.db2.gz BGTAGVZTMJLBTD-RQJHMYQMSA-N 0 0 145.202 0.923 10 0 ACAERN CO[C@@H]1CCCC[C@@H]1NO 132079155 343893675 /nfs/dbraw/zinc/89/36/75/343893675.db2.gz BGTAGVZTMJLBTD-NKWVEPMBSA-N 0 0 145.202 0.923 10 0 ACAERN CO[C@H]1CCCC[C@@H]1NO 132079343 343893790 /nfs/dbraw/zinc/89/37/90/343893790.db2.gz BGTAGVZTMJLBTD-BQBZGAKWSA-N 0 0 145.202 0.923 10 0 ACAERN CO[C@@H]1CCCC[C@H]1NO 132079560 343893932 /nfs/dbraw/zinc/89/39/32/343893932.db2.gz BGTAGVZTMJLBTD-RNFRBKRXSA-N 0 0 145.202 0.923 10 0 ACAERN C[C@@H](NO)C(C)(C)O 132115757 343894091 /nfs/dbraw/zinc/89/40/91/343894091.db2.gz KFNPCXJEAJFNJE-SCSAIBSYSA-N 0 0 119.164 0.125 10 0 ACAERN ONCc1cncn1C1CC1 132103845 343894136 /nfs/dbraw/zinc/89/41/36/343894136.db2.gz SLVDMVXINZFKTI-UHFFFAOYSA-N 0 0 153.185 0.697 10 0 ACAERN C[C@H]1C[C@H](NO)CS1 132105321 343894239 /nfs/dbraw/zinc/89/42/39/343894239.db2.gz XSOYPVKIWWVOSS-WHFBIAKZSA-N 0 0 133.216 0.859 10 0 ACAERN CC(C)(C)OC(=O)NCCCNO 132109926 343894241 /nfs/dbraw/zinc/89/42/41/343894241.db2.gz KAPDTMKHSBDYFD-UHFFFAOYSA-N 0 0 190.243 0.880 10 0 ACAERN C[C@@H]1C[C@@H](NO)CS1 132105543 343894257 /nfs/dbraw/zinc/89/42/57/343894257.db2.gz XSOYPVKIWWVOSS-RFZPGFLSSA-N 0 0 133.216 0.859 10 0 ACAERN NC(=O)NCCNc1cccc(N)c1 132112643 343894270 /nfs/dbraw/zinc/89/42/70/343894270.db2.gz OWGNQGQWQFZSMT-UHFFFAOYSA-N 0 0 194.238 0.349 10 0 ACAERN CCC(CC)(CO)CNO 132108890 343894292 /nfs/dbraw/zinc/89/42/92/343894292.db2.gz ZJAIGVOFQGDCQU-UHFFFAOYSA-N 0 0 147.218 0.764 10 0 ACAERN C[C@@H]1C[C@H](NO)CS1 132105107 343894308 /nfs/dbraw/zinc/89/43/08/343894308.db2.gz XSOYPVKIWWVOSS-UHNVWZDZSA-N 0 0 133.216 0.859 10 0 ACAERN C[C@H]1C[C@@H](NO)CS1 132105729 343894341 /nfs/dbraw/zinc/89/43/41/343894341.db2.gz XSOYPVKIWWVOSS-CRCLSJGQSA-N 0 0 133.216 0.859 10 0 ACAERN OCC1(CNO)CCCCC1 132140121 343894613 /nfs/dbraw/zinc/89/46/13/343894613.db2.gz HTRXZFYTSPXJLE-UHFFFAOYSA-N 0 0 159.229 0.908 10 0 ACAERN ON[C@H]1CCCSC1 132128969 343894636 /nfs/dbraw/zinc/89/46/36/343894636.db2.gz SQFGPAJINPNROJ-YFKPBYRVSA-N 0 0 133.216 0.861 10 0 ACAERN CC[C@@H]1C[C@@H](NO)CCO1 132131675 343894642 /nfs/dbraw/zinc/89/46/42/343894642.db2.gz MKSGLCMUGUDKNN-NKWVEPMBSA-N 0 0 145.202 0.923 10 0 ACAERN CC[C@H]1C[C@@H](NO)CCO1 132131887 343894646 /nfs/dbraw/zinc/89/46/46/343894646.db2.gz MKSGLCMUGUDKNN-BQBZGAKWSA-N 0 0 145.202 0.923 10 0 ACAERN CC[C@H]1C[C@H](NO)CCO1 132131460 343894707 /nfs/dbraw/zinc/89/47/07/343894707.db2.gz MKSGLCMUGUDKNN-RQJHMYQMSA-N 0 0 145.202 0.923 10 0 ACAERN ON[C@@H]1CCCSC1 132129174 343894782 /nfs/dbraw/zinc/89/47/82/343894782.db2.gz SQFGPAJINPNROJ-RXMQYKEDSA-N 0 0 133.216 0.861 10 0 ACAERN C[C@H](NO)c1nccn1C 132132360 343894796 /nfs/dbraw/zinc/89/47/96/343894796.db2.gz SCGXMDYARFYKQA-YFKPBYRVSA-N 0 0 141.174 0.460 10 0 ACAERN CCn1cncc1CNO 132136054 343894800 /nfs/dbraw/zinc/89/48/00/343894800.db2.gz IIUKQWXTJKKYCJ-UHFFFAOYSA-N 0 0 141.174 0.382 10 0 ACAERN C[C@@H](NO)c1nccn1C 132132559 343894816 /nfs/dbraw/zinc/89/48/16/343894816.db2.gz SCGXMDYARFYKQA-RXMQYKEDSA-N 0 0 141.174 0.460 10 0 ACAERN Cc1ccc(O)c(CNO)n1 132130407 343894836 /nfs/dbraw/zinc/89/48/36/343894836.db2.gz WECGKLQOFUCWFH-UHFFFAOYSA-N 0 0 154.169 0.574 10 0 ACAERN C[C@H]1CC(NO)C[C@H](C)O1 132167183 343895160 /nfs/dbraw/zinc/89/51/60/343895160.db2.gz VQBKXHYOTWDYJH-WDSKDSINSA-N 0 0 145.202 0.921 10 0 ACAERN CSCC(=O)NCC1(CO)CC1 132166190 343895227 /nfs/dbraw/zinc/89/52/27/343895227.db2.gz ULUWDEZLHWHRDV-UHFFFAOYSA-N 0 0 189.280 0.238 10 0 ACAERN Cc1nc(=S)[nH]c2c1C[NH2+]CC2 132171894 343895245 /nfs/dbraw/zinc/89/52/45/343895245.db2.gz FQLQBQHNMQUWGK-UHFFFAOYSA-N 0 0 181.264 0.719 10 0 ACAERN ON[C@@H]1CCCOCC1 132191560 343895746 /nfs/dbraw/zinc/89/57/46/343895746.db2.gz QSOOFKZWSRXAMN-ZCFIWIBFSA-N 0 0 131.175 0.534 10 0 ACAERN ON[C@H]1CCCOCC1 132191364 343895536 /nfs/dbraw/zinc/89/55/36/343895536.db2.gz QSOOFKZWSRXAMN-LURJTMIESA-N 0 0 131.175 0.534 10 0 ACAERN ONCc1n[nH]nc1-c1ccccc1 132190197 343895558 /nfs/dbraw/zinc/89/55/58/343895558.db2.gz KXBWEOPUTSTAHK-UHFFFAOYSA-N 0 0 190.206 0.951 10 0 ACAERN O=c1ccc2c([nH]1)CCC[C@H]2NO 132194040 343895653 /nfs/dbraw/zinc/89/56/53/343895653.db2.gz CBJREWGGGGHIAA-MRVPVSSYSA-N 0 0 180.207 0.731 10 0 ACAERN O=c1ccc2c([nH]1)CCC[C@@H]2NO 132194281 343895659 /nfs/dbraw/zinc/89/56/59/343895659.db2.gz CBJREWGGGGHIAA-QMMMGPOBSA-N 0 0 180.207 0.731 10 0 ACAERN CN1CCOc2c(Cl)ncnc21 132202981 343895708 /nfs/dbraw/zinc/89/57/08/343895708.db2.gz DWMADRMVSLHFPJ-UHFFFAOYSA-N 0 0 185.614 0.959 10 0 ACAERN Cc1nn(C)c(N[C@@H](C)CCO)c1N 132301551 343896035 /nfs/dbraw/zinc/89/60/35/343896035.db2.gz HRGHLWURQOPLGR-LURJTMIESA-N 0 0 198.270 0.494 10 0 ACAERN Cc1nn(C)c(N[C@H](C)CCO)c1N 132301723 343896255 /nfs/dbraw/zinc/89/62/55/343896255.db2.gz HRGHLWURQOPLGR-ZCFIWIBFSA-N 0 0 198.270 0.494 10 0 ACAERN CCOC(=O)[C@@H]1NC(=O)CC12CCC2 132314786 343896645 /nfs/dbraw/zinc/89/66/45/343896645.db2.gz APGAHAKIEUOJRS-QMMMGPOBSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@@H](CCO)Nc1ncc(N)cn1 132323277 343896743 /nfs/dbraw/zinc/89/67/43/343896743.db2.gz LCQDPLXUGGAWHD-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN CCOC(=O)[C@H]1NC(=O)CC12CCC2 132314654 343896846 /nfs/dbraw/zinc/89/68/46/343896846.db2.gz APGAHAKIEUOJRS-MRVPVSSYSA-N 0 0 197.234 0.608 10 0 ACAERN C[C@H](CCO)Nc1ccc(N)nc1 132331676 343896892 /nfs/dbraw/zinc/89/68/92/343896892.db2.gz OASGZOVCSSNCTJ-SSDOTTSWSA-N 0 0 181.239 0.847 10 0 ACAERN C[C@@H](CCO)Nc1ccc(N)nc1 132331473 343896926 /nfs/dbraw/zinc/89/69/26/343896926.db2.gz OASGZOVCSSNCTJ-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN OCc1ccc(NC2COC2)cc1 132322262 343896955 /nfs/dbraw/zinc/89/69/55/343896955.db2.gz OJOHHHQRNCGBIX-UHFFFAOYSA-N 0 0 179.219 0.990 10 0 ACAERN C[C@H](CCO)Nc1ncncc1N 132350304 343897266 /nfs/dbraw/zinc/89/72/66/343897266.db2.gz NGHKIGGVGRTEDE-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN CSCC[C@@H]1CCNC1=O 132370866 343897277 /nfs/dbraw/zinc/89/72/77/343897277.db2.gz FMVRIKVAATYDHI-LURJTMIESA-N 0 0 159.254 0.876 10 0 ACAERN Cc1cccc(C(=O)NC(N)=O)c1F 132386714 343897459 /nfs/dbraw/zinc/89/74/59/343897459.db2.gz IRNYONZMWCHZQO-UHFFFAOYSA-N 0 0 196.181 0.943 10 0 ACAERN CSCC[C@H]1CCNC1=O 132371039 343897473 /nfs/dbraw/zinc/89/74/73/343897473.db2.gz FMVRIKVAATYDHI-ZCFIWIBFSA-N 0 0 159.254 0.876 10 0 ACAERN C[C@@H](CCO)Nc1ncncc1N 132350077 343897479 /nfs/dbraw/zinc/89/74/79/343897479.db2.gz NGHKIGGVGRTEDE-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN CC(C)[C@H]1CN[C@H](C)CS1(=O)=O 132393506 343897717 /nfs/dbraw/zinc/89/77/17/343897717.db2.gz NYBKLUGLEHDQPE-HTQZYQBOSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@H]1CNCCCS1(=O)=O 132395376 343897777 /nfs/dbraw/zinc/89/77/77/343897777.db2.gz RPCXWBQJAWJPRE-MRVPVSSYSA-N 0 0 191.296 0.419 10 0 ACAERN CC(C)[C@@H]1CN[C@@H](C)CS1(=O)=O 132393332 343897885 /nfs/dbraw/zinc/89/78/85/343897885.db2.gz NYBKLUGLEHDQPE-YUMQZZPRSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@@H]1CN[C@H](C)CS1(=O)=O 132393143 343897819 /nfs/dbraw/zinc/89/78/19/343897819.db2.gz NYBKLUGLEHDQPE-SFYZADRCSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@H]1CNC[C@@H](C)S1(=O)=O 132390642 343897863 /nfs/dbraw/zinc/89/78/63/343897863.db2.gz WSIXMMZQTKKIEB-HTQZYQBOSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@H]1CN[C@@H](C)CS1(=O)=O 132393696 343897909 /nfs/dbraw/zinc/89/79/09/343897909.db2.gz NYBKLUGLEHDQPE-JGVFFNPUSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@@H]1CNC[C@H](C)S1(=O)=O 132391278 343897913 /nfs/dbraw/zinc/89/79/13/343897913.db2.gz WSIXMMZQTKKIEB-YUMQZZPRSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@H]1CNC[C@H](C)S1(=O)=O 132390843 343897925 /nfs/dbraw/zinc/89/79/25/343897925.db2.gz WSIXMMZQTKKIEB-JGVFFNPUSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@@H]1CNC[C@@H](C)S1(=O)=O 132391066 343898009 /nfs/dbraw/zinc/89/80/09/343898009.db2.gz WSIXMMZQTKKIEB-SFYZADRCSA-N 0 0 191.296 0.418 10 0 ACAERN CC(C)[C@@H]1CNCCCS1(=O)=O 132395166 343898012 /nfs/dbraw/zinc/89/80/12/343898012.db2.gz RPCXWBQJAWJPRE-QMMMGPOBSA-N 0 0 191.296 0.419 10 0 ACAERN CC(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])CS1 132409334 343898215 /nfs/dbraw/zinc/89/82/15/343898215.db2.gz IPSPZAKHPYXTNK-RNFRBKRXSA-N 0 0 189.280 0.801 10 0 ACAERN CC(C)[C@@H]1C[NH2+][C@@H](C(=O)[O-])CS1 132409128 343898238 /nfs/dbraw/zinc/89/82/38/343898238.db2.gz IPSPZAKHPYXTNK-RQJHMYQMSA-N 0 0 189.280 0.801 10 0 ACAERN Cc1cc(CNN)c(C)nn1 132442548 343898280 /nfs/dbraw/zinc/89/82/80/343898280.db2.gz OKGKLPQKMPKXSJ-UHFFFAOYSA-N 0 0 152.201 0.057 10 0 ACAERN Cc1cc(-c2nc(N)n[nH]2)c(C)nn1 132443341 343898373 /nfs/dbraw/zinc/89/83/73/343898373.db2.gz WOELXFVKTZDJBJ-UHFFFAOYSA-N 0 0 190.210 0.461 10 0 ACAERN CC[C@@H](C)[C@H]1NCN(C)C1=O 132472252 343899037 /nfs/dbraw/zinc/89/90/37/343899037.db2.gz VYXKVGKZILYCTF-RNFRBKRXSA-N 0 0 156.229 0.420 10 0 ACAERN Oc1ccc(CN2CCOCC2)nc1 132445998 343898501 /nfs/dbraw/zinc/89/85/01/343898501.db2.gz MIBRAXJDZLORFS-UHFFFAOYSA-N 0 0 194.234 0.619 10 0 ACAERN CC(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])CS1 132408710 343898508 /nfs/dbraw/zinc/89/85/08/343898508.db2.gz IPSPZAKHPYXTNK-BQBZGAKWSA-N 0 0 189.280 0.801 10 0 ACAERN CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])CS1 132408925 343898591 /nfs/dbraw/zinc/89/85/91/343898591.db2.gz IPSPZAKHPYXTNK-NKWVEPMBSA-N 0 0 189.280 0.801 10 0 ACAERN CN1C(=O)CN[C@@H]1C1CCCC1 132491350 343898982 /nfs/dbraw/zinc/89/89/82/343898982.db2.gz AFWFWMQBRAOHSF-VIFPVBQESA-N 0 0 168.240 0.564 10 0 ACAERN CCC[C@H]1NCC(=O)N1C 132491761 343898751 /nfs/dbraw/zinc/89/87/51/343898751.db2.gz XTXIJXUOVWTHON-LURJTMIESA-N 0 0 142.202 0.174 10 0 ACAERN CC[C@H](C)[C@H]1NCN(C)C1=O 132472450 343898773 /nfs/dbraw/zinc/89/87/73/343898773.db2.gz VYXKVGKZILYCTF-NKWVEPMBSA-N 0 0 156.229 0.420 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1ccnnc1 132495488 343898780 /nfs/dbraw/zinc/89/87/80/343898780.db2.gz SHVZJXKIIKWRFY-ZCFIWIBFSA-N 0 0 193.206 0.184 10 0 ACAERN c1ccc(NCCn2ccnn2)nc1 132460060 343898837 /nfs/dbraw/zinc/89/88/37/343898837.db2.gz CPYWDFWKKNCASY-UHFFFAOYSA-N 0 0 189.222 0.785 10 0 ACAERN CN1C(=O)CN[C@H]1C1CCCC1 132491183 343898858 /nfs/dbraw/zinc/89/88/58/343898858.db2.gz AFWFWMQBRAOHSF-SECBINFHSA-N 0 0 168.240 0.564 10 0 ACAERN Nc1nnc(-c2ccnnc2)o1 132446394 343898881 /nfs/dbraw/zinc/89/88/81/343898881.db2.gz RFSSHQUXTPLVKT-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN CC[C@@H](C)[C@@H]1NCN(C)C1=O 132472649 343898889 /nfs/dbraw/zinc/89/88/89/343898889.db2.gz VYXKVGKZILYCTF-RQJHMYQMSA-N 0 0 156.229 0.420 10 0 ACAERN CC[C@H](C)[C@@H]1NCN(C)C1=O 132472863 343898964 /nfs/dbraw/zinc/89/89/64/343898964.db2.gz VYXKVGKZILYCTF-BQBZGAKWSA-N 0 0 156.229 0.420 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccnnc1 132495279 343899015 /nfs/dbraw/zinc/89/90/15/343899015.db2.gz SHVZJXKIIKWRFY-LURJTMIESA-N 0 0 193.206 0.184 10 0 ACAERN CCC[C@@H]1NCC(=O)N1C 132491582 343899060 /nfs/dbraw/zinc/89/90/60/343899060.db2.gz XTXIJXUOVWTHON-ZCFIWIBFSA-N 0 0 142.202 0.174 10 0 ACAERN Cc1cc(-c2nnc(N)o2)c(C)nn1 132446595 343899138 /nfs/dbraw/zinc/89/91/38/343899138.db2.gz BIOYWRJLCXLTIQ-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN Cc1nc(-c2ccnnc2)n[nH]1 132511079 343899389 /nfs/dbraw/zinc/89/93/89/343899389.db2.gz PNSAEKXSBPFJBE-UHFFFAOYSA-N 0 0 161.168 0.570 10 0 ACAERN CC[C@]1(C)NCN(C)C1=O 132506707 343899397 /nfs/dbraw/zinc/89/93/97/343899397.db2.gz TWDOMMXXCUACOR-ZETCQYMHSA-N 0 0 142.202 0.174 10 0 ACAERN CC[C@H]1N[C@@H](C(C)C)C(=O)N1C 132529317 343899407 /nfs/dbraw/zinc/89/94/07/343899407.db2.gz MMPNMLGSSHRRHH-YUMQZZPRSA-N 0 0 170.256 0.809 10 0 ACAERN CC(C)C[C@H]1N[C@@H](C)N(C)C1=O 132522114 343899424 /nfs/dbraw/zinc/89/94/24/343899424.db2.gz WBSVZBKYTAWFLB-HTQZYQBOSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@H]1N[C@H](C(C)C)N(C)C1=O 132516082 343899428 /nfs/dbraw/zinc/89/94/28/343899428.db2.gz IHFMMFDQBXUSJB-SFYZADRCSA-N 0 0 170.256 0.809 10 0 ACAERN CC(C)C[C@@H]1N[C@@H](C)N(C)C1=O 132522452 343899445 /nfs/dbraw/zinc/89/94/45/343899445.db2.gz WBSVZBKYTAWFLB-SFYZADRCSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@@]1(C)NCN(C)C1=O 132506503 343899461 /nfs/dbraw/zinc/89/94/61/343899461.db2.gz TWDOMMXXCUACOR-SSDOTTSWSA-N 0 0 142.202 0.174 10 0 ACAERN CC[C@H]1N[C@H](C(C)C)C(=O)N1C 132528896 343899502 /nfs/dbraw/zinc/89/95/02/343899502.db2.gz MMPNMLGSSHRRHH-JGVFFNPUSA-N 0 0 170.256 0.809 10 0 ACAERN Cc1cc(C(=O)NC#N)c(C)nn1 132522270 343899520 /nfs/dbraw/zinc/89/95/20/343899520.db2.gz KCGHBXNKFDLXMF-UHFFFAOYSA-N 0 0 176.179 0.304 10 0 ACAERN S=C1N=NC(c2ccnnc2)O1 132505916 343899526 /nfs/dbraw/zinc/89/95/26/343899526.db2.gz QUZKOLPCESFPAA-UHFFFAOYSA-N 0 0 180.192 0.815 10 0 ACAERN CC[C@@H]1N[C@H](C(C)C)C(=O)N1C 132528680 343899578 /nfs/dbraw/zinc/89/95/78/343899578.db2.gz MMPNMLGSSHRRHH-HTQZYQBOSA-N 0 0 170.256 0.809 10 0 ACAERN CC(C)C[C@@H]1N[C@H](C)N(C)C1=O 132522642 343899592 /nfs/dbraw/zinc/89/95/92/343899592.db2.gz WBSVZBKYTAWFLB-YUMQZZPRSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@@H]1N[C@@H](C(C)C)C(=O)N1C 132529110 343899608 /nfs/dbraw/zinc/89/96/08/343899608.db2.gz MMPNMLGSSHRRHH-SFYZADRCSA-N 0 0 170.256 0.809 10 0 ACAERN CC(C)C[C@H]1N[C@H](C)N(C)C1=O 132522289 343899638 /nfs/dbraw/zinc/89/96/38/343899638.db2.gz WBSVZBKYTAWFLB-JGVFFNPUSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@@H]1N[C@H](C(C)C)N(C)C1=O 132516259 343899653 /nfs/dbraw/zinc/89/96/53/343899653.db2.gz IHFMMFDQBXUSJB-YUMQZZPRSA-N 0 0 170.256 0.809 10 0 ACAERN Nc1nnc(-c2ccnnc2)s1 132501955 343899661 /nfs/dbraw/zinc/89/96/61/343899661.db2.gz JULCUSXOXMQBDQ-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN CCc1nnc(C)cc1C(=O)NC#N 132521846 343899694 /nfs/dbraw/zinc/89/96/94/343899694.db2.gz JASPRUNRAFTTLP-UHFFFAOYSA-N 0 0 190.206 0.558 10 0 ACAERN CC[C@@H]1N[C@@H](C(C)C)N(C)C1=O 132515889 343899740 /nfs/dbraw/zinc/89/97/40/343899740.db2.gz IHFMMFDQBXUSJB-JGVFFNPUSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@H]1N[C@@H](C(C)C)N(C)C1=O 132515682 343899744 /nfs/dbraw/zinc/89/97/44/343899744.db2.gz IHFMMFDQBXUSJB-HTQZYQBOSA-N 0 0 170.256 0.809 10 0 ACAERN CCc1nc(-c2ccnnc2)n[nH]1 132511736 343899797 /nfs/dbraw/zinc/89/97/97/343899797.db2.gz YFMINVPIEIFAFZ-UHFFFAOYSA-N 0 0 175.195 0.824 10 0 ACAERN Cn1nc(-c2ccnnc2)[nH]c1=S 132517708 343899810 /nfs/dbraw/zinc/89/98/10/343899810.db2.gz WMHWUZUAGCCHOB-UHFFFAOYSA-N 0 0 193.235 0.561 10 0 ACAERN CC(C)C[C@@H]1N[C@H](C)C(=O)N1C 132534329 343900085 /nfs/dbraw/zinc/90/00/85/343900085.db2.gz XWEDJVZAGIIQRE-HTQZYQBOSA-N 0 0 170.256 0.809 10 0 ACAERN Cc1cnc(C(N)=S)nc1 132551655 343900088 /nfs/dbraw/zinc/90/00/88/343900088.db2.gz FJFMPCWHTULEJX-UHFFFAOYSA-N 0 0 153.210 0.419 10 0 ACAERN CC[C@@H]1N[C@@](C)(CC)C(=O)N1C 132547421 343900139 /nfs/dbraw/zinc/90/01/39/343900139.db2.gz LVUHWABCQQRBLG-APPZFPTMSA-N 0 0 170.256 0.953 10 0 ACAERN CC(C)C[C@@H]1N[C@@H](C)C(=O)N1C 132534562 343900154 /nfs/dbraw/zinc/90/01/54/343900154.db2.gz XWEDJVZAGIIQRE-JGVFFNPUSA-N 0 0 170.256 0.809 10 0 ACAERN CC(C)C[C@H]1N[C@@H](C)C(=O)N1C 132534982 343900187 /nfs/dbraw/zinc/90/01/87/343900187.db2.gz XWEDJVZAGIIQRE-YUMQZZPRSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@H]1N[C@](C)(CC)C(=O)N1C 132547964 343900312 /nfs/dbraw/zinc/90/03/12/343900312.db2.gz LVUHWABCQQRBLG-IONNQARKSA-N 0 0 170.256 0.953 10 0 ACAERN CC[C@@H]1N[C@](C)(CC)C(=O)N1C 132547808 343900346 /nfs/dbraw/zinc/90/03/46/343900346.db2.gz LVUHWABCQQRBLG-VXNVDRBHSA-N 0 0 170.256 0.953 10 0 ACAERN CC(C)C[C@H]1N[C@H](C)C(=O)N1C 132534778 343900358 /nfs/dbraw/zinc/90/03/58/343900358.db2.gz XWEDJVZAGIIQRE-SFYZADRCSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@H]1N[C@@](C)(CC)C(=O)N1C 132547626 343900422 /nfs/dbraw/zinc/90/04/22/343900422.db2.gz LVUHWABCQQRBLG-CBAPKCEASA-N 0 0 170.256 0.953 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ccnnc1 132579879 343900651 /nfs/dbraw/zinc/90/06/51/343900651.db2.gz PLJORCYHUTUUAF-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccnc1[C@H](N)c1ccnnc1 132579670 343900678 /nfs/dbraw/zinc/90/06/78/343900678.db2.gz PLJORCYHUTUUAF-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN CC(C)[C@H]1N[C@H](C)N(C)C1=O 132566873 343900700 /nfs/dbraw/zinc/90/07/00/343900700.db2.gz GJFJSBIJUWRFSZ-NKWVEPMBSA-N 0 0 156.229 0.419 10 0 ACAERN CC(C)[C@@H]1N[C@@H](C)N(C)C1=O 132567079 343900717 /nfs/dbraw/zinc/90/07/17/343900717.db2.gz GJFJSBIJUWRFSZ-RQJHMYQMSA-N 0 0 156.229 0.419 10 0 ACAERN Cc1cnc(-c2nsc(N)n2)nc1 132559371 343900752 /nfs/dbraw/zinc/90/07/52/343900752.db2.gz SGVYPXMWPPUTTK-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN CC(C)C[C@H]1NCC(=O)N1C 132572409 343900790 /nfs/dbraw/zinc/90/07/90/343900790.db2.gz ZOFSJSVBLFUDKB-ZETCQYMHSA-N 0 0 156.229 0.420 10 0 ACAERN CC(C)[C@H]1N[C@@H](C)N(C)C1=O 132566655 343900791 /nfs/dbraw/zinc/90/07/91/343900791.db2.gz GJFJSBIJUWRFSZ-RNFRBKRXSA-N 0 0 156.229 0.419 10 0 ACAERN Cc1cnc(-c2noc(N)n2)nc1 132552911 343900835 /nfs/dbraw/zinc/90/08/35/343900835.db2.gz AIPWWKQYNHXTJW-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN Cc1cnc(-c2ncc(N)cn2)nc1 132557371 343900903 /nfs/dbraw/zinc/90/09/03/343900903.db2.gz AOWXHLLCAKISJP-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CC(C)C[C@@H]1NCC(=O)N1C 132572202 343900976 /nfs/dbraw/zinc/90/09/76/343900976.db2.gz ZOFSJSVBLFUDKB-SSDOTTSWSA-N 0 0 156.229 0.420 10 0 ACAERN CC(C)[C@@H]1N[C@H](C)N(C)C1=O 132567333 343901044 /nfs/dbraw/zinc/90/10/44/343901044.db2.gz GJFJSBIJUWRFSZ-BQBZGAKWSA-N 0 0 156.229 0.419 10 0 ACAERN Cn1ccnc1C(=O)c1ccnnc1 132578777 343901048 /nfs/dbraw/zinc/90/10/48/343901048.db2.gz DRPNMECDZBBOAR-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN C[C@H]1C[C@@]1(O)c1ccnnc1 132610134 343901342 /nfs/dbraw/zinc/90/13/42/343901342.db2.gz DSFKSGXSJXDYFI-XPUUQOCRSA-N 0 0 150.181 0.704 10 0 ACAERN C[C@@H]1C[C@@]1(O)c1ccnnc1 132609938 343901321 /nfs/dbraw/zinc/90/13/21/343901321.db2.gz DSFKSGXSJXDYFI-SVRRBLITSA-N 0 0 150.181 0.704 10 0 ACAERN CCCC[C@H]1N[C@H](C)N(C)C1=O 132605555 343901323 /nfs/dbraw/zinc/90/13/23/343901323.db2.gz FQWKEWSZIXZQIZ-JGVFFNPUSA-N 0 0 170.256 0.953 10 0 ACAERN CC[C@@H]1N[C@H](CC)N(C)C1=O 132595787 343901327 /nfs/dbraw/zinc/90/13/27/343901327.db2.gz CGWJBSRPFYHYAR-BQBZGAKWSA-N 0 0 156.229 0.563 10 0 ACAERN Cc1cc(-c2nc(N)no2)c(C)nn1 132591632 343901335 /nfs/dbraw/zinc/90/13/35/343901335.db2.gz KWPRYWFGJJDVOI-UHFFFAOYSA-N 0 0 191.194 0.726 10 0 ACAERN CC(C)C[C@@H]1NC2(CC2)C(=O)N1C 132589000 343901379 /nfs/dbraw/zinc/90/13/79/343901379.db2.gz FIVUXRCSWBYSDD-MRVPVSSYSA-N 0 0 182.267 0.953 10 0 ACAERN CCC[C@H]1N[C@@H](C)N(C)C1=O 132596006 343901391 /nfs/dbraw/zinc/90/13/91/343901391.db2.gz OUSWMAWLSXZMNB-RNFRBKRXSA-N 0 0 156.229 0.563 10 0 ACAERN CC[C@H]1N[C@@H](CC)N(C)C1=O 132595165 343901397 /nfs/dbraw/zinc/90/13/97/343901397.db2.gz CGWJBSRPFYHYAR-RNFRBKRXSA-N 0 0 156.229 0.563 10 0 ACAERN CCCC[C@@H]1N[C@@H](C)N(C)C1=O 132605352 343901414 /nfs/dbraw/zinc/90/14/14/343901414.db2.gz FQWKEWSZIXZQIZ-SFYZADRCSA-N 0 0 170.256 0.953 10 0 ACAERN OC1(c2ccnnc2)CC1 132608272 343901421 /nfs/dbraw/zinc/90/14/21/343901421.db2.gz NSJQZMJTJOKJMZ-UHFFFAOYSA-N 0 0 136.154 0.458 10 0 ACAERN CCC[C@@H]1N[C@@H](C)N(C)C1=O 132596216 343901443 /nfs/dbraw/zinc/90/14/43/343901443.db2.gz OUSWMAWLSXZMNB-RQJHMYQMSA-N 0 0 156.229 0.563 10 0 ACAERN COC[C@@H](O)c1ncc(C)cn1 132588935 343901447 /nfs/dbraw/zinc/90/14/47/343901447.db2.gz JYIJKRWRZJKNLR-SSDOTTSWSA-N 0 0 168.196 0.465 10 0 ACAERN Nc1noc(-c2ccnnc2)n1 132591197 343901480 /nfs/dbraw/zinc/90/14/80/343901480.db2.gz OBPGELFJTQQFLF-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN CC[C@H]1N[C@H](CC)C(=O)N1C 132595581 343901495 /nfs/dbraw/zinc/90/14/95/343901495.db2.gz CGWJBSRPFYHYAR-RQJHMYQMSA-N 0 0 156.229 0.563 10 0 ACAERN CCC[C@H]1N[C@H](C)N(C)C1=O 132596399 343901508 /nfs/dbraw/zinc/90/15/08/343901508.db2.gz OUSWMAWLSXZMNB-NKWVEPMBSA-N 0 0 156.229 0.563 10 0 ACAERN CCCC[C@H]1N[C@@H](C)N(C)C1=O 132605172 343901516 /nfs/dbraw/zinc/90/15/16/343901516.db2.gz FQWKEWSZIXZQIZ-HTQZYQBOSA-N 0 0 170.256 0.953 10 0 ACAERN CCC[C@H]1N[C@@H](CC)C(=O)N1C 132591627 343901520 /nfs/dbraw/zinc/90/15/20/343901520.db2.gz FIHJMPMURRUMGN-YUMQZZPRSA-N 0 0 170.256 0.953 10 0 ACAERN CC[C@@H]1N[C@@H](CC)N(C)C1=O 132595373 343901525 /nfs/dbraw/zinc/90/15/25/343901525.db2.gz CGWJBSRPFYHYAR-NKWVEPMBSA-N 0 0 156.229 0.563 10 0 ACAERN C[C@H]1C[C@]1(O)c1ccnnc1 132609756 343901531 /nfs/dbraw/zinc/90/15/31/343901531.db2.gz DSFKSGXSJXDYFI-POYBYMJQSA-N 0 0 150.181 0.704 10 0 ACAERN CCC[C@@H]1N[C@H](CC)C(=O)N1C 132591036 343901534 /nfs/dbraw/zinc/90/15/34/343901534.db2.gz FIHJMPMURRUMGN-HTQZYQBOSA-N 0 0 170.256 0.953 10 0 ACAERN CNCc1noc(-c2ccnnc2)n1 132588398 343901541 /nfs/dbraw/zinc/90/15/41/343901541.db2.gz YNQAKKINJQJGOF-UHFFFAOYSA-N 0 0 191.194 0.246 10 0 ACAERN CCC[C@H]1N[C@H](CC)C(=O)N1C 132591220 343901546 /nfs/dbraw/zinc/90/15/46/343901546.db2.gz FIHJMPMURRUMGN-SFYZADRCSA-N 0 0 170.256 0.953 10 0 ACAERN CC[C@@H]1N[C@@H](C)C(=O)N1C 132618639 343901819 /nfs/dbraw/zinc/90/18/19/343901819.db2.gz RUXHZQFAIIRMKK-NTSWFWBYSA-N 0 0 142.202 0.173 10 0 ACAERN CC(C)[C@@H]1NC2(CC2)C(=O)N1C 132630873 343901899 /nfs/dbraw/zinc/90/18/99/343901899.db2.gz HFAALAVYNZETLZ-SSDOTTSWSA-N 0 0 168.240 0.563 10 0 ACAERN CCC[C@H]1NCN(C)C1=O 132638819 343901770 /nfs/dbraw/zinc/90/17/70/343901770.db2.gz XBCAKZJQAASTIW-ZCFIWIBFSA-N 0 0 142.202 0.174 10 0 ACAERN CCC[C@H]1N[C@@H](C)C(=O)N1C 132647363 343901843 /nfs/dbraw/zinc/90/18/43/343901843.db2.gz TVOGOFHTYASKMC-BQBZGAKWSA-N 0 0 156.229 0.563 10 0 ACAERN CCC[C@@H]1NCN(C)C1=O 132639032 343901873 /nfs/dbraw/zinc/90/18/73/343901873.db2.gz XBCAKZJQAASTIW-LURJTMIESA-N 0 0 142.202 0.174 10 0 ACAERN CC[C@@H]1N[C@H](C)C(=O)N1C 132618272 343901875 /nfs/dbraw/zinc/90/18/75/343901875.db2.gz RUXHZQFAIIRMKK-PHDIDXHHSA-N 0 0 142.202 0.173 10 0 ACAERN CC[C@H](C)[C@H]1N[C@@H](C)N(C)C1=O 132651000 343901877 /nfs/dbraw/zinc/90/18/77/343901877.db2.gz SHGSBRKABUZGKO-XLPZGREQSA-N 0 0 170.256 0.809 10 0 ACAERN CC[C@H]1N[C@H](C)C(=O)N1C 132618429 343901998 /nfs/dbraw/zinc/90/19/98/343901998.db2.gz RUXHZQFAIIRMKK-RITPCOANSA-N 0 0 142.202 0.173 10 0 ACAERN CC[C@H]1N[C@H](C)N(C)C1=O 132631767 343902004 /nfs/dbraw/zinc/90/20/04/343902004.db2.gz YRLKZDFCGXPSBC-NTSWFWBYSA-N 0 0 142.202 0.173 10 0 ACAERN Cc1cc(-c2nncn2C)c(C)nn1 132693566 343902356 /nfs/dbraw/zinc/90/23/56/343902356.db2.gz QYJCMXQGKJOQTJ-UHFFFAOYSA-N 0 0 189.222 0.889 10 0 ACAERN COC[C@H](N)c1ncc(C)cn1 132660806 343902362 /nfs/dbraw/zinc/90/23/62/343902362.db2.gz JVYTUUSDONOUEO-ZETCQYMHSA-N 0 0 167.212 0.431 10 0 ACAERN CCC[C@H]1N[C@H](CC)N(C)C1=O 132673963 343902380 /nfs/dbraw/zinc/90/23/80/343902380.db2.gz LXAFTPWWFUECHL-SFYZADRCSA-N 0 0 170.256 0.953 10 0 ACAERN NCc1nnc(-c2ccnnc2)s1 132681543 343902401 /nfs/dbraw/zinc/90/24/01/343902401.db2.gz QYVGJKJWHVKQRR-UHFFFAOYSA-N 0 0 193.235 0.454 10 0 ACAERN CCn1cnnc1-c1ccnnc1 132693171 343902488 /nfs/dbraw/zinc/90/24/88/343902488.db2.gz QJANPMQFXXUAAY-UHFFFAOYSA-N 0 0 175.195 0.755 10 0 ACAERN COC[C@@H](N)c1ncc(C)cn1 132660607 343902490 /nfs/dbraw/zinc/90/24/90/343902490.db2.gz JVYTUUSDONOUEO-SSDOTTSWSA-N 0 0 167.212 0.431 10 0 ACAERN CCC[C@H]1N[C@@H](CC)N(C)C1=O 132673566 343902596 /nfs/dbraw/zinc/90/25/96/343902596.db2.gz LXAFTPWWFUECHL-HTQZYQBOSA-N 0 0 170.256 0.953 10 0 ACAERN C[C@@H]1N[C@H](C2CCCC2)N(C)C1=O 132719906 343902986 /nfs/dbraw/zinc/90/29/86/343902986.db2.gz ATUDXBXAGAMEDT-CBAPKCEASA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@@H]1NC2(CC2)C(=O)N1C 132743087 343902959 /nfs/dbraw/zinc/90/29/59/343902959.db2.gz UCTPBECSLPNLSQ-ZCFIWIBFSA-N 0 0 154.213 0.317 10 0 ACAERN CC[C@]1(C)N[C@@H](C)N(C)C1=O 132729989 343902961 /nfs/dbraw/zinc/90/29/61/343902961.db2.gz SZGLPSCCHGWHKA-SVRRBLITSA-N 0 0 156.229 0.563 10 0 ACAERN CO[C@H]1C(=O)C[C@H]1OC(C)C 132741398 343902980 /nfs/dbraw/zinc/90/29/80/343902980.db2.gz ZFUUIECWOMIIRW-SFYZADRCSA-N 0 0 158.197 0.768 10 0 ACAERN CO[C@@H]1C(=O)C[C@@H]1OC(C)C 132741999 343902983 /nfs/dbraw/zinc/90/29/83/343902983.db2.gz ZFUUIECWOMIIRW-JGVFFNPUSA-N 0 0 158.197 0.768 10 0 ACAERN CO[C@@H]1C(=O)C[C@H]1OC(C)C 132741798 343902984 /nfs/dbraw/zinc/90/29/84/343902984.db2.gz ZFUUIECWOMIIRW-HTQZYQBOSA-N 0 0 158.197 0.768 10 0 ACAERN C[C@H]1N[C@@H](C2CCCC2)N(C)C1=O 132719318 343903013 /nfs/dbraw/zinc/90/30/13/343903013.db2.gz ATUDXBXAGAMEDT-VXNVDRBHSA-N 0 0 182.267 0.953 10 0 ACAERN CO[C@H]1C(=O)C[C@@H]1OC(C)C 132741591 343903025 /nfs/dbraw/zinc/90/30/25/343903025.db2.gz ZFUUIECWOMIIRW-YUMQZZPRSA-N 0 0 158.197 0.768 10 0 ACAERN C[C@H]1N[C@H](C2CCCC2)N(C)C1=O 132719704 343903057 /nfs/dbraw/zinc/90/30/57/343903057.db2.gz ATUDXBXAGAMEDT-APPZFPTMSA-N 0 0 182.267 0.953 10 0 ACAERN CCC[C@@H]1NC2(CC2)C(=O)N1C 132741915 343903064 /nfs/dbraw/zinc/90/30/64/343903064.db2.gz CJKKITPEZSWGHT-SSDOTTSWSA-N 0 0 168.240 0.707 10 0 ACAERN Cc1cnc(-c2nccc(N)n2)nc1 132731415 343903103 /nfs/dbraw/zinc/90/31/03/343903103.db2.gz SQBCAZFLITWVSO-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CCCC[C@H]1NCN(C)C1=O 132718903 343903134 /nfs/dbraw/zinc/90/31/34/343903134.db2.gz IQNVOWWREMYIPX-SSDOTTSWSA-N 0 0 156.229 0.564 10 0 ACAERN CC[C@]1(C)N[C@H](C)N(C)C1=O 132730385 343903147 /nfs/dbraw/zinc/90/31/47/343903147.db2.gz SZGLPSCCHGWHKA-XPUUQOCRSA-N 0 0 156.229 0.563 10 0 ACAERN CCCC[C@@H]1NCN(C)C1=O 132719084 343903178 /nfs/dbraw/zinc/90/31/78/343903178.db2.gz IQNVOWWREMYIPX-ZETCQYMHSA-N 0 0 156.229 0.564 10 0 ACAERN CC[C@@]1(C)N[C@H](C)N(C)C1=O 132730181 343903215 /nfs/dbraw/zinc/90/32/15/343903215.db2.gz SZGLPSCCHGWHKA-POYBYMJQSA-N 0 0 156.229 0.563 10 0 ACAERN CCC[C@H]1NC2(CC2)C(=O)N1C 132742124 343903256 /nfs/dbraw/zinc/90/32/56/343903256.db2.gz CJKKITPEZSWGHT-ZETCQYMHSA-N 0 0 168.240 0.707 10 0 ACAERN C[C@@H]1N[C@@H](C2CCCC2)N(C)C1=O 132719525 343903266 /nfs/dbraw/zinc/90/32/66/343903266.db2.gz ATUDXBXAGAMEDT-IONNQARKSA-N 0 0 182.267 0.953 10 0 ACAERN OC[C@]1(O)CCOc2ccccc21 132775027 343903502 /nfs/dbraw/zinc/90/35/02/343903502.db2.gz SKDPHKRXDUIBGK-SNVBAGLBSA-N 0 0 180.203 0.649 10 0 ACAERN CC(C)(C)[C@@H](NN)[C@H]1COCCO1 132749139 343903514 /nfs/dbraw/zinc/90/35/14/343903514.db2.gz ZBCTWCDHSWTJER-SFYZADRCSA-N 0 0 188.271 0.280 10 0 ACAERN CNC(=N)c1ncc(C)cn1 132749502 343903526 /nfs/dbraw/zinc/90/35/26/343903526.db2.gz PUSHNMKMGCXPMM-UHFFFAOYSA-N 0 0 150.185 0.330 10 0 ACAERN Cc1cnc(C(=N)NC2CC2)nc1 132750563 343903556 /nfs/dbraw/zinc/90/35/56/343903556.db2.gz QXLYETZBSIPQAP-UHFFFAOYSA-N 0 0 176.223 0.862 10 0 ACAERN Cc1cnc(-c2ncnc(N)n2)nc1 132754791 343903589 /nfs/dbraw/zinc/90/35/89/343903589.db2.gz AIHISEXMUUMNFZ-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN C[C@@H](CNC(N)=S)C1CC1 132765318 343903650 /nfs/dbraw/zinc/90/36/50/343903650.db2.gz AVRSHRBIBQQSSF-YFKPBYRVSA-N 0 0 158.270 0.866 10 0 ACAERN CCNC(=N)c1ncc(C)cn1 132749726 343903672 /nfs/dbraw/zinc/90/36/72/343903672.db2.gz XPECOAYKJJIBMI-UHFFFAOYSA-N 0 0 164.212 0.720 10 0 ACAERN Cc1cnc(-c2noc(C=O)n2)nc1 132752872 343903707 /nfs/dbraw/zinc/90/37/07/343903707.db2.gz HPWDLJUDRIDFDU-UHFFFAOYSA-N 0 0 190.162 0.648 10 0 ACAERN CC(C)(C)[C@H](NN)[C@H]1COCCO1 132748899 343903779 /nfs/dbraw/zinc/90/37/79/343903779.db2.gz ZBCTWCDHSWTJER-HTQZYQBOSA-N 0 0 188.271 0.280 10 0 ACAERN CC(C)(C)[C@@H](NN)[C@@H]1COCCO1 132748704 343903781 /nfs/dbraw/zinc/90/37/81/343903781.db2.gz ZBCTWCDHSWTJER-YUMQZZPRSA-N 0 0 188.271 0.280 10 0 ACAERN Cc1cnc(-c2n[nH]c(CO)n2)nc1 132758581 343903790 /nfs/dbraw/zinc/90/37/90/343903790.db2.gz GXIXTLKJJAFCID-UHFFFAOYSA-N 0 0 191.194 0.062 10 0 ACAERN OC[C@@]1(O)CCOc2ccccc21 132775229 343903796 /nfs/dbraw/zinc/90/37/96/343903796.db2.gz SKDPHKRXDUIBGK-JTQLQIEISA-N 0 0 180.203 0.649 10 0 ACAERN Cc1cnccc1-c1noc(CN)n1 132765010 343903834 /nfs/dbraw/zinc/90/38/34/343903834.db2.gz JXTSQYLGTNVPGW-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN CC(C)(C)[C@H](NN)[C@@H]1COCCO1 132748531 343903841 /nfs/dbraw/zinc/90/38/41/343903841.db2.gz ZBCTWCDHSWTJER-JGVFFNPUSA-N 0 0 188.271 0.280 10 0 ACAERN C[C@H](CNC(N)=S)C1CC1 132765541 343903846 /nfs/dbraw/zinc/90/38/46/343903846.db2.gz AVRSHRBIBQQSSF-RXMQYKEDSA-N 0 0 158.270 0.866 10 0 ACAERN Cc1cnc(-c2nc(C=O)c[nH]2)nc1 132755253 343903851 /nfs/dbraw/zinc/90/38/51/343903851.db2.gz YPBADHHYQSSBKJ-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CC(C)=C[C@@](C)(O)CO 132788172 343904245 /nfs/dbraw/zinc/90/42/45/343904245.db2.gz AAJOLKWXKIUTHA-SSDOTTSWSA-N 0 0 130.187 0.696 10 0 ACAERN CC(C)=C[C@](C)(O)CO 132787961 343904258 /nfs/dbraw/zinc/90/42/58/343904258.db2.gz AAJOLKWXKIUTHA-ZETCQYMHSA-N 0 0 130.187 0.696 10 0 ACAERN OC[C@@]1(O)CCc2ccccc2C1 132781814 343904287 /nfs/dbraw/zinc/90/42/87/343904287.db2.gz FECUBPLTSXAKDO-LLVKDONJSA-N 0 0 178.231 0.899 10 0 ACAERN CC1([C@](C)(O)CO)CC1 132789710 343904291 /nfs/dbraw/zinc/90/42/91/343904291.db2.gz UVIQHUOQVCFHOB-SSDOTTSWSA-N 0 0 130.187 0.530 10 0 ACAERN OC[C@]1(O)CCc2ccccc2C1 132781903 343904329 /nfs/dbraw/zinc/90/43/29/343904329.db2.gz FECUBPLTSXAKDO-NSHDSACASA-N 0 0 178.231 0.899 10 0 ACAERN CC1([C@@](C)(O)CO)CC1 132789910 343904407 /nfs/dbraw/zinc/90/44/07/343904407.db2.gz UVIQHUOQVCFHOB-ZETCQYMHSA-N 0 0 130.187 0.530 10 0 ACAERN CC1(C)C[C@](O)(CO)CCO1 132799597 343904587 /nfs/dbraw/zinc/90/45/87/343904587.db2.gz NOWINLAMJWZKQX-QMMMGPOBSA-N 0 0 160.213 0.299 10 0 ACAERN OC[C@]1(O)CCCSC1 132798598 343904615 /nfs/dbraw/zinc/90/46/15/343904615.db2.gz HWSCZZVBKHGEAS-ZCFIWIBFSA-N 0 0 148.227 0.237 10 0 ACAERN CC(C)[C@@H]1C[C@](O)(CO)CCO1 132798817 343904701 /nfs/dbraw/zinc/90/47/01/343904701.db2.gz ZEAZZVGSMXMLIT-IUCAKERBSA-N 0 0 174.240 0.545 10 0 ACAERN OC[C@@]1(O)CCCSC1 132798409 343904752 /nfs/dbraw/zinc/90/47/52/343904752.db2.gz HWSCZZVBKHGEAS-LURJTMIESA-N 0 0 148.227 0.237 10 0 ACAERN CC(C)[C@H]1C[C@](O)(CO)CCO1 132799016 343904785 /nfs/dbraw/zinc/90/47/85/343904785.db2.gz ZEAZZVGSMXMLIT-BDAKNGLRSA-N 0 0 174.240 0.545 10 0 ACAERN CC(C)[C@@H]1C[C@@](O)(CO)CCO1 132799245 343904803 /nfs/dbraw/zinc/90/48/03/343904803.db2.gz ZEAZZVGSMXMLIT-DTWKUNHWSA-N 0 0 174.240 0.545 10 0 ACAERN CC1(C)C[C@@](O)(CO)CCO1 132799791 343904822 /nfs/dbraw/zinc/90/48/22/343904822.db2.gz NOWINLAMJWZKQX-MRVPVSSYSA-N 0 0 160.213 0.299 10 0 ACAERN C[C@](O)(CO)c1ccccn1 132810206 343904886 /nfs/dbraw/zinc/90/48/86/343904886.db2.gz CUGUSHOYVJIGDH-QMMMGPOBSA-N 0 0 153.181 0.281 10 0 ACAERN CC(C)[C@H]1C[C@@](O)(CO)CCO1 132799416 343904897 /nfs/dbraw/zinc/90/48/97/343904897.db2.gz ZEAZZVGSMXMLIT-RKDXNWHRSA-N 0 0 174.240 0.545 10 0 ACAERN CC1(C)CCSC[C@]1(O)CO 132819514 343905187 /nfs/dbraw/zinc/90/51/87/343905187.db2.gz CPZOTHNARWIELX-MRVPVSSYSA-N 0 0 176.281 0.873 10 0 ACAERN COc1ccc([C@@](C)(O)CO)cc1 132835274 343905200 /nfs/dbraw/zinc/90/52/00/343905200.db2.gz GNUVKNWVXJIZDX-JTQLQIEISA-N 0 0 182.219 0.895 10 0 ACAERN CC1(C)CCSC[C@@]1(O)CO 132819677 343905265 /nfs/dbraw/zinc/90/52/65/343905265.db2.gz CPZOTHNARWIELX-QMMMGPOBSA-N 0 0 176.281 0.873 10 0 ACAERN COc1ccc([C@](C)(O)CO)cc1 132835053 343905284 /nfs/dbraw/zinc/90/52/84/343905284.db2.gz GNUVKNWVXJIZDX-SNVBAGLBSA-N 0 0 182.219 0.895 10 0 ACAERN C[C@](O)(CO)c1cccnc1 132822247 343905347 /nfs/dbraw/zinc/90/53/47/343905347.db2.gz WLVHJFQNMWOQKF-QMMMGPOBSA-N 0 0 153.181 0.281 10 0 ACAERN C[C@@](O)(CO)c1cccnc1 132822033 343905353 /nfs/dbraw/zinc/90/53/53/343905353.db2.gz WLVHJFQNMWOQKF-MRVPVSSYSA-N 0 0 153.181 0.281 10 0 ACAERN CC1(C)C[C@](O)(CO)C(C)(C)O1 132841260 343905613 /nfs/dbraw/zinc/90/56/13/343905613.db2.gz GIGRGMVBNPALFE-VIFPVBQESA-N 0 0 174.240 0.687 10 0 ACAERN CC1(C)C[C@@](O)(CO)C(C)(C)O1 132841475 343905633 /nfs/dbraw/zinc/90/56/33/343905633.db2.gz GIGRGMVBNPALFE-SECBINFHSA-N 0 0 174.240 0.687 10 0 ACAERN C[C@](O)(CO)c1ccc2c(c1)OCO2 132844854 343905686 /nfs/dbraw/zinc/90/56/86/343905686.db2.gz XYJJTOWMTPWRFJ-JTQLQIEISA-N 0 0 196.202 0.615 10 0 ACAERN C[C@@H]1C[C@@](O)(CO)CS1 132842139 343905718 /nfs/dbraw/zinc/90/57/18/343905718.db2.gz LQQCZBDPYBUIQB-PHDIDXHHSA-N 0 0 148.227 0.235 10 0 ACAERN C[C@@H]1C[C@](O)(CO)CS1 132841700 343905738 /nfs/dbraw/zinc/90/57/38/343905738.db2.gz LQQCZBDPYBUIQB-RITPCOANSA-N 0 0 148.227 0.235 10 0 ACAERN C[C@H]1C[C@@](O)(CO)CS1 132842345 343905759 /nfs/dbraw/zinc/90/57/59/343905759.db2.gz LQQCZBDPYBUIQB-NTSWFWBYSA-N 0 0 148.227 0.235 10 0 ACAERN COc1ccc2c(c1)[C@@](O)(CO)CC2 132841054 343905779 /nfs/dbraw/zinc/90/57/79/343905779.db2.gz WWKNUZHPHURZQI-NSHDSACASA-N 0 0 194.230 0.821 10 0 ACAERN C[C@H]1C[C@](O)(CO)CS1 132841930 343905782 /nfs/dbraw/zinc/90/57/82/343905782.db2.gz LQQCZBDPYBUIQB-WDSKDSINSA-N 0 0 148.227 0.235 10 0 ACAERN C[C@@](O)(CO)c1ccc2c(c1)OCO2 132844664 343905783 /nfs/dbraw/zinc/90/57/83/343905783.db2.gz XYJJTOWMTPWRFJ-SNVBAGLBSA-N 0 0 196.202 0.615 10 0 ACAERN COc1ccc2c(c1)[C@](O)(CO)CC2 132840844 343905790 /nfs/dbraw/zinc/90/57/90/343905790.db2.gz WWKNUZHPHURZQI-LLVKDONJSA-N 0 0 194.230 0.821 10 0 ACAERN COc1cccc([C@](C)(O)CO)c1 132863886 343906179 /nfs/dbraw/zinc/90/61/79/343906179.db2.gz NSOIGLPVVCRRRH-SNVBAGLBSA-N 0 0 182.219 0.895 10 0 ACAERN CCC[C@@H]1C[C@](O)(CO)CCO1 132851965 343906199 /nfs/dbraw/zinc/90/61/99/343906199.db2.gz MVDDQJCTVJRIDG-BDAKNGLRSA-N 0 0 174.240 0.689 10 0 ACAERN CCC[C@H]1C[C@@](O)(CO)CCO1 132852583 343906326 /nfs/dbraw/zinc/90/63/26/343906326.db2.gz MVDDQJCTVJRIDG-DTWKUNHWSA-N 0 0 174.240 0.689 10 0 ACAERN COc1ccccc1[C@@](C)(O)CO 132882222 343906669 /nfs/dbraw/zinc/90/66/69/343906669.db2.gz BOQPNYTWYXDGRR-JTQLQIEISA-N 0 0 182.219 0.895 10 0 ACAERN CC[C@]1(C)C[C@](O)(CO)CCO1 132890532 343906503 /nfs/dbraw/zinc/90/65/03/343906503.db2.gz LGHPBGHZQJPYFJ-BDAKNGLRSA-N 0 0 174.240 0.689 10 0 ACAERN OC[C@H](O)c1c(F)cccc1F 132885957 343906524 /nfs/dbraw/zinc/90/65/24/343906524.db2.gz LJVYFSKXNCJYDQ-ZETCQYMHSA-N 0 0 174.146 0.991 10 0 ACAERN C[C@@](O)(CO)c1nccs1 132871866 343906540 /nfs/dbraw/zinc/90/65/40/343906540.db2.gz QDXOVYKNPSOPPC-ZCFIWIBFSA-N 0 0 159.210 0.343 10 0 ACAERN C[C@@H]1SCCC[C@@]1(O)CO 132875806 343906572 /nfs/dbraw/zinc/90/65/72/343906572.db2.gz JZRDFEQHOAAGSK-NKWVEPMBSA-N 0 0 162.254 0.625 10 0 ACAERN C[C@H]1SCCC[C@@]1(O)CO 132875607 343906584 /nfs/dbraw/zinc/90/65/84/343906584.db2.gz JZRDFEQHOAAGSK-RNFRBKRXSA-N 0 0 162.254 0.625 10 0 ACAERN C[C@@H]1SCCC[C@]1(O)CO 132876199 343906642 /nfs/dbraw/zinc/90/66/42/343906642.db2.gz JZRDFEQHOAAGSK-BQBZGAKWSA-N 0 0 162.254 0.625 10 0 ACAERN OC[C@@H](O)c1c(F)cccc1F 132885776 343906684 /nfs/dbraw/zinc/90/66/84/343906684.db2.gz LJVYFSKXNCJYDQ-SSDOTTSWSA-N 0 0 174.146 0.991 10 0 ACAERN COc1ccccc1[C@](C)(O)CO 132881997 343906708 /nfs/dbraw/zinc/90/67/08/343906708.db2.gz BOQPNYTWYXDGRR-SNVBAGLBSA-N 0 0 182.219 0.895 10 0 ACAERN CC[C@](O)(CO)C1CC1 132871657 343906753 /nfs/dbraw/zinc/90/67/53/343906753.db2.gz UYPDAAMKWSJTSI-ZETCQYMHSA-N 0 0 130.187 0.530 10 0 ACAERN CC[C@@](O)(CO)C1CC1 132871483 343906769 /nfs/dbraw/zinc/90/67/69/343906769.db2.gz UYPDAAMKWSJTSI-SSDOTTSWSA-N 0 0 130.187 0.530 10 0 ACAERN C[C@](O)(CO)Cc1ccccc1 132889485 343906840 /nfs/dbraw/zinc/90/68/40/343906840.db2.gz ORQHQQLUNAKOKO-SNVBAGLBSA-N 0 0 166.220 0.972 10 0 ACAERN C[C@H]1SCCC[C@]1(O)CO 132875985 343906853 /nfs/dbraw/zinc/90/68/53/343906853.db2.gz JZRDFEQHOAAGSK-RQJHMYQMSA-N 0 0 162.254 0.625 10 0 ACAERN C[C@](O)(CO)c1nccs1 132872053 343906860 /nfs/dbraw/zinc/90/68/60/343906860.db2.gz QDXOVYKNPSOPPC-LURJTMIESA-N 0 0 159.210 0.343 10 0 ACAERN CO[C@H]1[C@@H](Oc2cccnc2)C[C@H]1O 132898580 343907122 /nfs/dbraw/zinc/90/71/22/343907122.db2.gz DKCOSLQGYDTMSZ-KXUCPTDWSA-N 0 0 195.218 0.609 10 0 ACAERN CO[C@@H]1[C@@H](O)C[C@@H]1Oc1cccnc1 132898980 343907175 /nfs/dbraw/zinc/90/71/75/343907175.db2.gz DKCOSLQGYDTMSZ-LPEHRKFASA-N 0 0 195.218 0.609 10 0 ACAERN NC(=O)NOCC(F)(F)F 132911124 343907192 /nfs/dbraw/zinc/90/71/92/343907192.db2.gz PWPVEJPSCIVRHZ-UHFFFAOYSA-N 0 0 158.079 0.149 10 0 ACAERN CC[C@@]1(C)C[C@@](O)(CO)CCO1 132891100 343907261 /nfs/dbraw/zinc/90/72/61/343907261.db2.gz LGHPBGHZQJPYFJ-DTWKUNHWSA-N 0 0 174.240 0.689 10 0 ACAERN CON[C@H]1CCCOC1 132923273 343907705 /nfs/dbraw/zinc/90/77/05/343907705.db2.gz SWUZVQGGUZCHNI-LURJTMIESA-N 0 0 131.175 0.316 10 0 ACAERN C[C@@H]1CC(O)(CO)C[C@@H](C)O1 132896039 343907301 /nfs/dbraw/zinc/90/73/01/343907301.db2.gz KVIGWPKHGDEXTA-RNFRBKRXSA-N 0 0 160.213 0.297 10 0 ACAERN CC[C@@]1(C)C[C@](O)(CO)CCO1 132890741 343907333 /nfs/dbraw/zinc/90/73/33/343907333.db2.gz LGHPBGHZQJPYFJ-IUCAKERBSA-N 0 0 174.240 0.689 10 0 ACAERN C[C@H]1CC(O)(CO)C[C@H](C)O1 132895854 343907360 /nfs/dbraw/zinc/90/73/60/343907360.db2.gz KVIGWPKHGDEXTA-BQBZGAKWSA-N 0 0 160.213 0.297 10 0 ACAERN CC[C@]1(C)C[C@@](O)(CO)CCO1 132890912 343907410 /nfs/dbraw/zinc/90/74/10/343907410.db2.gz LGHPBGHZQJPYFJ-RKDXNWHRSA-N 0 0 174.240 0.689 10 0 ACAERN N#CNC1CC=CC1 132928545 343907510 /nfs/dbraw/zinc/90/75/10/343907510.db2.gz LCMZHVVPQKMVQP-UHFFFAOYSA-N 0 0 108.144 0.776 10 0 ACAERN NN[C@@H](c1ccoc1)[C@H]1COCCO1 132935684 343907702 /nfs/dbraw/zinc/90/77/02/343907702.db2.gz ARWHWPHZFGMQOD-BDAKNGLRSA-N 0 0 198.222 0.199 10 0 ACAERN C[C@@H]1C/C(=C\C(=O)[O-])C[N@@H+]1C 132918493 343907712 /nfs/dbraw/zinc/90/77/12/343907712.db2.gz NJJHVFHMGVHTFW-LTYDNXFVSA-N 0 0 155.197 0.721 10 0 ACAERN NN[C@@H](c1ccoc1)[C@@H]1COCCO1 132935365 343907779 /nfs/dbraw/zinc/90/77/79/343907779.db2.gz ARWHWPHZFGMQOD-IUCAKERBSA-N 0 0 198.222 0.199 10 0 ACAERN CCON[C@@H]1CCCOC1 132924417 343907752 /nfs/dbraw/zinc/90/77/52/343907752.db2.gz UAWRTKGADNFHGH-SSDOTTSWSA-N 0 0 145.202 0.707 10 0 ACAERN NN[C@H](c1ccoc1)[C@H]1COCCO1 132935770 343907792 /nfs/dbraw/zinc/90/77/92/343907792.db2.gz ARWHWPHZFGMQOD-RKDXNWHRSA-N 0 0 198.222 0.199 10 0 ACAERN C[C@H]1C/C(=C\C(=O)[O-])C[N@@H+]1C 132918706 343907838 /nfs/dbraw/zinc/90/78/38/343907838.db2.gz NJJHVFHMGVHTFW-PDKRUMACSA-N 0 0 155.197 0.721 10 0 ACAERN NN[C@H](c1ccoc1)[C@@H]1COCCO1 132935522 343907873 /nfs/dbraw/zinc/90/78/73/343907873.db2.gz ARWHWPHZFGMQOD-DTWKUNHWSA-N 0 0 198.222 0.199 10 0 ACAERN CON[C@@H]1CCCOC1 132923052 343907877 /nfs/dbraw/zinc/90/78/77/343907877.db2.gz SWUZVQGGUZCHNI-ZCFIWIBFSA-N 0 0 131.175 0.316 10 0 ACAERN NN[C@@H](c1ccoc1)c1csnn1 132942951 343908043 /nfs/dbraw/zinc/90/80/43/343908043.db2.gz WBJUCWNWEQCOGG-ZETCQYMHSA-N 0 0 196.235 0.684 10 0 ACAERN C[C@H]1CCCN(CCO)C1=O 132950525 343908061 /nfs/dbraw/zinc/90/80/61/343908061.db2.gz SHXLJNAEBDAKRI-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN CON[C@@H](C)C1CC1 132959625 343908087 /nfs/dbraw/zinc/90/80/87/343908087.db2.gz INPFWTFHKMSBLY-YFKPBYRVSA-N 0 0 115.176 0.936 10 0 ACAERN CONCc1ccccc1N 132956162 343908114 /nfs/dbraw/zinc/90/81/14/343908114.db2.gz GCHKENUFCBGYOP-UHFFFAOYSA-N 0 0 152.197 0.920 10 0 ACAERN CON[C@H](C)C1CC1 132959794 343908323 /nfs/dbraw/zinc/90/83/23/343908323.db2.gz INPFWTFHKMSBLY-RXMQYKEDSA-N 0 0 115.176 0.936 10 0 ACAERN NN[C@H](c1ccoc1)c1csnn1 132943153 343908333 /nfs/dbraw/zinc/90/83/33/343908333.db2.gz WBJUCWNWEQCOGG-SSDOTTSWSA-N 0 0 196.235 0.684 10 0 ACAERN Nc1cccnc1-c1nc[nH]n1 132959099 343908356 /nfs/dbraw/zinc/90/83/56/343908356.db2.gz IYYBWYOTXSSVDB-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN CON(C)C(=O)c1ncccc1N 132949804 343908414 /nfs/dbraw/zinc/90/84/14/343908414.db2.gz MOGBATAUJFWUCD-UHFFFAOYSA-N 0 0 181.195 0.297 10 0 ACAERN CON[C@@H](C)c1cc[nH]n1 132972608 343908641 /nfs/dbraw/zinc/90/86/41/343908641.db2.gz FVBFEBHDEMDHNC-YFKPBYRVSA-N 0 0 141.174 0.622 10 0 ACAERN CON[C@@H]1CCSC1 132971164 343908684 /nfs/dbraw/zinc/90/86/84/343908684.db2.gz YBIKXTDZJABUEF-RXMQYKEDSA-N 0 0 133.216 0.643 10 0 ACAERN CON[C@H](C)c1cc[nH]n1 132972805 343908773 /nfs/dbraw/zinc/90/87/73/343908773.db2.gz FVBFEBHDEMDHNC-RXMQYKEDSA-N 0 0 141.174 0.622 10 0 ACAERN CONCc1csnn1 132960802 343908917 /nfs/dbraw/zinc/90/89/17/343908917.db2.gz OSJJMHKPBPUYQL-UHFFFAOYSA-N 0 0 145.187 0.189 10 0 ACAERN CON[C@H]1CCSC1 132971377 343909052 /nfs/dbraw/zinc/90/90/52/343909052.db2.gz YBIKXTDZJABUEF-YFKPBYRVSA-N 0 0 133.216 0.643 10 0 ACAERN CON[C@H](C)c1cn(C)nc1C 132974949 343909362 /nfs/dbraw/zinc/90/93/62/343909362.db2.gz FQXLXRTVFWNTMF-SSDOTTSWSA-N 0 0 169.228 0.941 10 0 ACAERN CON[C@@H]1CCC[C@@H]1S(C)(=O)=O 132998712 343909681 /nfs/dbraw/zinc/90/96/81/343909681.db2.gz VZBAAPWYSATIAD-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN CON[C@H]1CCC[C@@H]1S(C)(=O)=O 132998885 343909731 /nfs/dbraw/zinc/90/97/31/343909731.db2.gz VZBAAPWYSATIAD-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CON[C@H]1CCC[C@H]1S(C)(=O)=O 132999267 343909778 /nfs/dbraw/zinc/90/97/78/343909778.db2.gz VZBAAPWYSATIAD-NKWVEPMBSA-N 0 0 193.268 0.103 10 0 ACAERN CONCc1nc(C)ccc1O 133011509 343909791 /nfs/dbraw/zinc/90/97/91/343909791.db2.gz CVFMSJOGRORRKT-UHFFFAOYSA-N 0 0 168.196 0.747 10 0 ACAERN COC[C@H](NOC)C(C)C 133012770 343909801 /nfs/dbraw/zinc/90/98/01/343909801.db2.gz KDWXNUQPKLQCDL-ZETCQYMHSA-N 0 0 147.218 0.808 10 0 ACAERN CON[C@@H]1CCC[C@H]1S(C)(=O)=O 132999059 343909958 /nfs/dbraw/zinc/90/99/58/343909958.db2.gz VZBAAPWYSATIAD-RNFRBKRXSA-N 0 0 193.268 0.103 10 0 ACAERN COC[C@@H](NOC)C(C)C 133012548 343909972 /nfs/dbraw/zinc/90/99/72/343909972.db2.gz KDWXNUQPKLQCDL-SSDOTTSWSA-N 0 0 147.218 0.808 10 0 ACAERN CON[C@@H](C)c1nccn1C 133009119 343910032 /nfs/dbraw/zinc/91/00/32/343910032.db2.gz FDQQKYLHODGNAT-LURJTMIESA-N 0 0 155.201 0.632 10 0 ACAERN CON[C@H](C)c1nccn1C 133009307 343910050 /nfs/dbraw/zinc/91/00/50/343910050.db2.gz FDQQKYLHODGNAT-ZCFIWIBFSA-N 0 0 155.201 0.632 10 0 ACAERN CC[C@@H](COC)NOC 133022521 343910293 /nfs/dbraw/zinc/91/02/93/343910293.db2.gz ZPXRCUXDHNXBPB-LURJTMIESA-N 0 0 133.191 0.562 10 0 ACAERN CONCc1sccc1N 133024448 343910308 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/nfs/dbraw/zinc/91/67/82/343916782.db2.gz QXDKNUOKCCBRBT-RQJHMYQMSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@H]1OCC[C@]12CC(=O)N2 133351471 343916786 /nfs/dbraw/zinc/91/67/86/343916786.db2.gz JMHDFMRLNHBFBB-VDTYLAMSSA-N 0 0 141.170 0.054 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCO[C@H]1C 133355502 343916795 /nfs/dbraw/zinc/91/67/95/343916795.db2.gz NKOQIWHANGZQSH-XPUUQOCRSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H]1OCC[C@]12CC(=O)N2 133351652 343916805 /nfs/dbraw/zinc/91/68/05/343916805.db2.gz JMHDFMRLNHBFBB-FSPLSTOPSA-N 0 0 141.170 0.054 10 0 ACAERN Cc1ccsc1[C@@H]1NC(=N)NC1=O 133349526 343916823 /nfs/dbraw/zinc/91/68/23/343916823.db2.gz SUMNYRQQLMCJNR-YFKPBYRVSA-N 0 0 195.247 0.542 10 0 ACAERN Cc1ccsc1[C@H]1NC(=N)NC1=O 133349315 343916855 /nfs/dbraw/zinc/91/68/55/343916855.db2.gz SUMNYRQQLMCJNR-RXMQYKEDSA-N 0 0 195.247 0.542 10 0 ACAERN Cc1ccccc1[C@@H]1NC(=N)NC1=O 133357120 343916861 /nfs/dbraw/zinc/91/68/61/343916861.db2.gz IMUNJWZBNNYMCH-QMMMGPOBSA-N 0 0 189.218 0.481 10 0 ACAERN C[C@@H]1OCC[C@]12COC(=O)N2 133360507 343916865 /nfs/dbraw/zinc/91/68/65/343916865.db2.gz LRUIAHYQQUNUKK-FSPLSTOPSA-N 0 0 157.169 0.274 10 0 ACAERN C[C@H]1OCC[C@@]12CC(=O)N2 133351022 343916874 /nfs/dbraw/zinc/91/68/74/343916874.db2.gz JMHDFMRLNHBFBB-IYSWYEEDSA-N 0 0 141.170 0.054 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCO[C@@H]1C 133355297 343916883 /nfs/dbraw/zinc/91/68/83/343916883.db2.gz NKOQIWHANGZQSH-SVRRBLITSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H]1CC([NH2+]CC(=O)[O-])C[C@@H](C)O1 133348105 343916903 /nfs/dbraw/zinc/91/69/03/343916903.db2.gz DJEFDFCQERWBCE-RNFRBKRXSA-N 0 0 187.239 0.617 10 0 ACAERN C[C@@H]1OCC[C@@]12COC(=O)N2 133360113 343916941 /nfs/dbraw/zinc/91/69/41/343916941.db2.gz LRUIAHYQQUNUKK-CAHLUQPWSA-N 0 0 157.169 0.274 10 0 ACAERN C[C@@H]1OCC[C@@]12CC(=O)N2 133351250 343916956 /nfs/dbraw/zinc/91/69/56/343916956.db2.gz JMHDFMRLNHBFBB-CAHLUQPWSA-N 0 0 141.170 0.054 10 0 ACAERN C[C@H]1OCC[C@@]12COC(=O)N2 133359922 343916992 /nfs/dbraw/zinc/91/69/92/343916992.db2.gz LRUIAHYQQUNUKK-IYSWYEEDSA-N 0 0 157.169 0.274 10 0 ACAERN C[C@@H]1OCC[C@H]1[N@H+](C)CC(=O)[O-] 133353807 343917026 /nfs/dbraw/zinc/91/70/26/343917026.db2.gz QXDKNUOKCCBRBT-NKWVEPMBSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@@H]1CCCC[C@]12NC(=N)NC2=O 133362947 343917154 /nfs/dbraw/zinc/91/71/54/343917154.db2.gz ZIZJYGDVGPRHAS-MUWHJKNJSA-N 0 0 181.239 0.380 10 0 ACAERN N=C1NC(=O)[C@@H]([C@@H]2CC=CCC2)N1 133376555 343917155 /nfs/dbraw/zinc/91/71/55/343917155.db2.gz SPYQQINMABVDMM-RNFRBKRXSA-N 0 0 179.223 0.156 10 0 ACAERN C[C@H]1CCCC[C@@]12NC(=N)NC2=O 133363596 343917160 /nfs/dbraw/zinc/91/71/60/343917160.db2.gz ZIZJYGDVGPRHAS-IMTBSYHQSA-N 0 0 181.239 0.380 10 0 ACAERN C[C@H]1OCC[C@@]12CNC(=O)O2 133361445 343917189 /nfs/dbraw/zinc/91/71/89/343917189.db2.gz ONMQRQQQJHCNDL-IYSWYEEDSA-N 0 0 157.169 0.274 10 0 ACAERN C[C@@H]1CCCC[C@@]12NC(=N)NC2=O 133363362 343917190 /nfs/dbraw/zinc/91/71/90/343917190.db2.gz ZIZJYGDVGPRHAS-HZGVNTEJSA-N 0 0 181.239 0.380 10 0 ACAERN CC1(C)CCC[C@@]12NC(=N)NC2=O 133367799 343917199 /nfs/dbraw/zinc/91/71/99/343917199.db2.gz OWEUMZUEYJOWEC-VIFPVBQESA-N 0 0 181.239 0.380 10 0 ACAERN N=C1NC(=O)[C@@H]([C@H]2CC=CCC2)N1 133376732 343917203 /nfs/dbraw/zinc/91/72/03/343917203.db2.gz SPYQQINMABVDMM-NKWVEPMBSA-N 0 0 179.223 0.156 10 0 ACAERN CC(C)C[C@@]1(C)NC(=N)NC1=O 133375677 343917205 /nfs/dbraw/zinc/91/72/05/343917205.db2.gz OYKDOFXGNIXZSB-MRVPVSSYSA-N 0 0 169.228 0.236 10 0 ACAERN C[C@@H](CNC(=S)NN)C1CC1 133363036 343917219 /nfs/dbraw/zinc/91/72/19/343917219.db2.gz YFOXUDRQFQQJFW-YFKPBYRVSA-N 0 0 173.285 0.370 10 0 ACAERN C[C@H]1OCC[C@]12CNC(=O)O2 133361902 343917222 /nfs/dbraw/zinc/91/72/22/343917222.db2.gz ONMQRQQQJHCNDL-VDTYLAMSSA-N 0 0 157.169 0.274 10 0 ACAERN N=C1NC(=O)[C@@H](c2cccc(F)c2)N1 133377760 343917233 /nfs/dbraw/zinc/91/72/33/343917233.db2.gz PNAAJIPKPQRZSU-SSDOTTSWSA-N 0 0 193.181 0.311 10 0 ACAERN C[C@@H]1OCC[C@]12CNC(=O)O2 133362057 343917254 /nfs/dbraw/zinc/91/72/54/343917254.db2.gz ONMQRQQQJHCNDL-FSPLSTOPSA-N 0 0 157.169 0.274 10 0 ACAERN N=C1NC(=O)[C@H]([C@@H]2CC=CCC2)N1 133376953 343917319 /nfs/dbraw/zinc/91/73/19/343917319.db2.gz SPYQQINMABVDMM-RQJHMYQMSA-N 0 0 179.223 0.156 10 0 ACAERN C[C@@]1(C2CCCCC2)NC(=N)NC1=O 133376101 343917341 /nfs/dbraw/zinc/91/73/41/343917341.db2.gz AYCPITSDPVTHHL-JTQLQIEISA-N 0 0 195.266 0.770 10 0 ACAERN CC(C)C[C@]1(C)NC(=N)NC1=O 133375860 343917375 /nfs/dbraw/zinc/91/73/75/343917375.db2.gz OYKDOFXGNIXZSB-QMMMGPOBSA-N 0 0 169.228 0.236 10 0 ACAERN C[C@@H]1OCC[C@@]12CNC(=O)O2 133361674 343917426 /nfs/dbraw/zinc/91/74/26/343917426.db2.gz ONMQRQQQJHCNDL-CAHLUQPWSA-N 0 0 157.169 0.274 10 0 ACAERN N=C1NC(=O)[C@H](c2cccc(F)c2)N1 133377953 343917441 /nfs/dbraw/zinc/91/74/41/343917441.db2.gz PNAAJIPKPQRZSU-ZETCQYMHSA-N 0 0 193.181 0.311 10 0 ACAERN CC1(C)CC[C@]2(C1)NC(=N)NC2=O 133368403 343917467 /nfs/dbraw/zinc/91/74/67/343917467.db2.gz JHBAWMQOAXPWPK-SECBINFHSA-N 0 0 181.239 0.380 10 0 ACAERN C[C@]1(C2CCCCC2)NC(=N)NC1=O 133376305 343917480 /nfs/dbraw/zinc/91/74/80/343917480.db2.gz AYCPITSDPVTHHL-SNVBAGLBSA-N 0 0 195.266 0.770 10 0 ACAERN N=C1NC(=O)[C@H]([C@H]2CC=CCC2)N1 133377166 343917486 /nfs/dbraw/zinc/91/74/86/343917486.db2.gz SPYQQINMABVDMM-BQBZGAKWSA-N 0 0 179.223 0.156 10 0 ACAERN C[C@H](CNC(=S)NN)C1CC1 133363235 343917492 /nfs/dbraw/zinc/91/74/92/343917492.db2.gz YFOXUDRQFQQJFW-RXMQYKEDSA-N 0 0 173.285 0.370 10 0 ACAERN CC1(C)CC[C@@]2(C1)NC(=N)NC2=O 133368562 343917494 /nfs/dbraw/zinc/91/74/94/343917494.db2.gz JHBAWMQOAXPWPK-VIFPVBQESA-N 0 0 181.239 0.380 10 0 ACAERN CC1(C)CCC[C@]12NC(=N)NC2=O 133367558 343917497 /nfs/dbraw/zinc/91/74/97/343917497.db2.gz OWEUMZUEYJOWEC-SECBINFHSA-N 0 0 181.239 0.380 10 0 ACAERN CC1(C)CCC[C@]2(C1)NC(=N)NC2=O 133396009 343917580 /nfs/dbraw/zinc/91/75/80/343917580.db2.gz NFJVJXMEZCDBRZ-SNVBAGLBSA-N 0 0 195.266 0.770 10 0 ACAERN C[C@@H](CCO)Nc1ccncn1 133384886 343917598 /nfs/dbraw/zinc/91/75/98/343917598.db2.gz PMJUPGCZOZARRO-ZETCQYMHSA-N 0 0 167.212 0.659 10 0 ACAERN CCO[C@H]1C(=O)C[C@@H]1OC 133382312 343917608 /nfs/dbraw/zinc/91/76/08/343917608.db2.gz FWUFTZDOZNBNHX-BQBZGAKWSA-N 0 0 144.170 0.379 10 0 ACAERN C[C@@H]1OCC[C@@]12CNC(=O)C2 133383507 343917615 /nfs/dbraw/zinc/91/76/15/343917615.db2.gz PMHRZCJEUMGWHY-POYBYMJQSA-N 0 0 155.197 0.302 10 0 ACAERN C[C@H]1OCC[C@]12CNC(=O)C2 133382878 343917668 /nfs/dbraw/zinc/91/76/68/343917668.db2.gz PMHRZCJEUMGWHY-SVRRBLITSA-N 0 0 155.197 0.302 10 0 ACAERN NC1=N[C@@H](CC2CCCCC2)C(=O)N1 133384794 343917675 /nfs/dbraw/zinc/91/76/75/343917675.db2.gz MPIRLEYQKKEKEQ-QMMMGPOBSA-N 0 0 195.266 0.770 10 0 ACAERN Cc1cccc([C@H]2NC(=N)NC2=O)c1 133392134 343917704 /nfs/dbraw/zinc/91/77/04/343917704.db2.gz YVNCMBVEJXCEGG-MRVPVSSYSA-N 0 0 189.218 0.481 10 0 ACAERN C[C@@H]1NC(=O)C[C@]12CCO[C@@H]2C 133383929 343917719 /nfs/dbraw/zinc/91/77/19/343917719.db2.gz DEJLAGGMCNCCQR-LKEWCRSYSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@H](CCO)Nc1ccncn1 133385068 343917732 /nfs/dbraw/zinc/91/77/32/343917732.db2.gz PMJUPGCZOZARRO-SSDOTTSWSA-N 0 0 167.212 0.659 10 0 ACAERN C[C@@H]1NC(=O)C[C@@]12CCO[C@@H]2C 133384301 343917863 /nfs/dbraw/zinc/91/78/63/343917863.db2.gz DEJLAGGMCNCCQR-OOZYFLPDSA-N 0 0 169.224 0.690 10 0 ACAERN CCO[C@@H]1C(=O)C[C@H]1OC 133382106 343917866 /nfs/dbraw/zinc/91/78/66/343917866.db2.gz FWUFTZDOZNBNHX-RNFRBKRXSA-N 0 0 144.170 0.379 10 0 ACAERN C[C@H]1OCC[C@@]12CNC(=O)C2 133383279 343917877 /nfs/dbraw/zinc/91/78/77/343917877.db2.gz PMHRZCJEUMGWHY-HTRCEHHLSA-N 0 0 155.197 0.302 10 0 ACAERN CC1(C)CCC[C@@]2(C1)NC(=N)NC2=O 133396198 343917944 /nfs/dbraw/zinc/91/79/44/343917944.db2.gz NFJVJXMEZCDBRZ-JTQLQIEISA-N 0 0 195.266 0.770 10 0 ACAERN CCO[C@H]1C(=O)C[C@H]1OC 133381895 343917956 /nfs/dbraw/zinc/91/79/56/343917956.db2.gz FWUFTZDOZNBNHX-RQJHMYQMSA-N 0 0 144.170 0.379 10 0 ACAERN CCO[C@@H]1C(=O)C[C@@H]1OC 133382515 343917964 /nfs/dbraw/zinc/91/79/64/343917964.db2.gz FWUFTZDOZNBNHX-NKWVEPMBSA-N 0 0 144.170 0.379 10 0 ACAERN C[C@@H]1OCC[C@]12CNC(=O)C2 133383091 343917969 /nfs/dbraw/zinc/91/79/69/343917969.db2.gz PMHRZCJEUMGWHY-XPUUQOCRSA-N 0 0 155.197 0.302 10 0 ACAERN Cc1cccc([C@@H]2NC(=N)NC2=O)c1 133392344 343917980 /nfs/dbraw/zinc/91/79/80/343917980.db2.gz YVNCMBVEJXCEGG-QMMMGPOBSA-N 0 0 189.218 0.481 10 0 ACAERN CC(C)(C)ONC1C[NH2+]C1 133405626 343918054 /nfs/dbraw/zinc/91/80/54/343918054.db2.gz HZBDINCNVFIDGO-UHFFFAOYSA-N 0 0 144.218 0.278 10 0 ACAERN Cc1ccc([C@H]2NC(=N)NC2=O)s1 133415312 343918061 /nfs/dbraw/zinc/91/80/61/343918061.db2.gz KJMTVAQYHUMQJK-ZCFIWIBFSA-N 0 0 195.247 0.542 10 0 ACAERN Cc1ccc([C@@H]2NC(=N)NC2=O)s1 133415551 343918103 /nfs/dbraw/zinc/91/81/03/343918103.db2.gz KJMTVAQYHUMQJK-LURJTMIESA-N 0 0 195.247 0.542 10 0 ACAERN N=C1NC(=O)[C@H](c2ccc(F)cc2)N1 133413812 343918208 /nfs/dbraw/zinc/91/82/08/343918208.db2.gz MMMZAAXZVDDXSN-ZETCQYMHSA-N 0 0 193.181 0.311 10 0 ACAERN N=C1NC(=O)[C@@H](c2ccc(F)cc2)N1 133413637 343918216 /nfs/dbraw/zinc/91/82/16/343918216.db2.gz MMMZAAXZVDDXSN-SSDOTTSWSA-N 0 0 193.181 0.311 10 0 ACAERN CC(C)(C)C[C@H]1NC(=N)NC1=O 133418628 343918246 /nfs/dbraw/zinc/91/82/46/343918246.db2.gz CKKVFXZHWVOQHD-RXMQYKEDSA-N 0 0 169.228 0.236 10 0 ACAERN CC(C)(C)C[C@@H]1NC(=N)NC1=O 133418812 343918325 /nfs/dbraw/zinc/91/83/25/343918325.db2.gz CKKVFXZHWVOQHD-YFKPBYRVSA-N 0 0 169.228 0.236 10 0 ACAERN NC(=O)NCCNc1ccc(F)cn1 133402313 343918417 /nfs/dbraw/zinc/91/84/17/343918417.db2.gz QEHPYWCKEFVIMQ-UHFFFAOYSA-N 0 0 198.201 0.301 10 0 ACAERN C[C@H](NC(=O)C[NH3+])C(C)(C)C 133406829 343918442 /nfs/dbraw/zinc/91/84/42/343918442.db2.gz XDMDSDPQGOVOOJ-LURJTMIESA-N 0 0 158.245 0.496 10 0 ACAERN C[C@@H]1CC2(C[C@@H](C)O1)NC(=O)NC2=O 133441313 343918640 /nfs/dbraw/zinc/91/86/40/343918640.db2.gz CAACSAUDHBIFGJ-PHDIDXHHSA-N 0 0 198.222 0.152 10 0 ACAERN CC[C@H]1CC[C@@]2(C1)NC(=N)NC2=O 133445275 343918647 /nfs/dbraw/zinc/91/86/47/343918647.db2.gz RZZWAKUZHIZQEH-RCOVLWMOSA-N 0 0 181.239 0.380 10 0 ACAERN COC(C)(C)C[C@]1(C)NC(=N)NC1=O 133430395 343918689 /nfs/dbraw/zinc/91/86/89/343918689.db2.gz YXLWNGJFBZOWPO-VIFPVBQESA-N 0 0 199.254 0.005 10 0 ACAERN C[C@H]([NH3+])C(=O)[N-]OC(C)(C)C 133443946 343918700 /nfs/dbraw/zinc/91/87/00/343918700.db2.gz WUGFRGHWSVJFLN-YFKPBYRVSA-N 0 0 160.217 0.180 10 0 ACAERN CC[C@@H]1CC[C@]2(C1)NC(=N)NC2=O 133444675 343918718 /nfs/dbraw/zinc/91/87/18/343918718.db2.gz RZZWAKUZHIZQEH-HZGVNTEJSA-N 0 0 181.239 0.380 10 0 ACAERN CC[C@H]1CC[C@]2(C1)NC(=N)NC2=O 133444904 343918730 /nfs/dbraw/zinc/91/87/30/343918730.db2.gz RZZWAKUZHIZQEH-IMTBSYHQSA-N 0 0 181.239 0.380 10 0 ACAERN C[C@H]1SCCC[C@@]12NC(=N)NC2=O 133437291 343918751 /nfs/dbraw/zinc/91/87/51/343918751.db2.gz VJFVKTPOVMMTDT-SVGQVSJJSA-N 0 0 199.279 0.085 10 0 ACAERN C[C@H]1CC2(C[C@H](C)O1)NC(=O)NC2=O 133441094 343918767 /nfs/dbraw/zinc/91/87/67/343918767.db2.gz CAACSAUDHBIFGJ-WDSKDSINSA-N 0 0 198.222 0.152 10 0 ACAERN CC[C@H]1CCC[C@]2(C1)NC(=N)NC2=O 133447719 343918777 /nfs/dbraw/zinc/91/87/77/343918777.db2.gz RIUNGPKKTFHEFM-OIBJUYFYSA-N 0 0 195.266 0.770 10 0 ACAERN C[C@@H]([NH3+])C(=O)[N-]OC(C)(C)C 133444145 343918795 /nfs/dbraw/zinc/91/87/95/343918795.db2.gz WUGFRGHWSVJFLN-RXMQYKEDSA-N 0 0 160.217 0.180 10 0 ACAERN C[C@H]1SCCC[C@]12NC(=N)NC2=O 133436851 343918805 /nfs/dbraw/zinc/91/88/05/343918805.db2.gz VJFVKTPOVMMTDT-XRGYYRRGSA-N 0 0 199.279 0.085 10 0 ACAERN CC(C)(C)O[N-]C(=O)C(C)(C)[NH3+] 133445198 343918819 /nfs/dbraw/zinc/91/88/19/343918819.db2.gz IHLHKOAMTRGHQX-UHFFFAOYSA-N 0 0 174.244 0.570 10 0 ACAERN CC[C@@H]1CCC[C@@]2(C1)NC(=N)NC2=O 133447933 343918820 /nfs/dbraw/zinc/91/88/20/343918820.db2.gz RIUNGPKKTFHEFM-XCBNKYQSSA-N 0 0 195.266 0.770 10 0 ACAERN C[C@@H]1SCCC[C@@]12NC(=N)NC2=O 133437474 343918829 /nfs/dbraw/zinc/91/88/29/343918829.db2.gz VJFVKTPOVMMTDT-YLWLKBPMSA-N 0 0 199.279 0.085 10 0 ACAERN CC[C@@H]1CC[C@@]2(C1)NC(=N)NC2=O 133445095 343918866 /nfs/dbraw/zinc/91/88/66/343918866.db2.gz RZZWAKUZHIZQEH-MUWHJKNJSA-N 0 0 181.239 0.380 10 0 ACAERN C[C@@H](O)CNOC(C)(C)C 133428384 343918868 /nfs/dbraw/zinc/91/88/68/343918868.db2.gz JGFLUZSHQYXMTI-ZCFIWIBFSA-N 0 0 147.218 0.687 10 0 ACAERN COC(C)(C)C[C@@]1(C)NC(=N)NC1=O 133430570 343918870 /nfs/dbraw/zinc/91/88/70/343918870.db2.gz YXLWNGJFBZOWPO-SECBINFHSA-N 0 0 199.254 0.005 10 0 ACAERN CC(C)(C)ONS(C)(=O)=O 133425597 343918871 /nfs/dbraw/zinc/91/88/71/343918871.db2.gz ZNGDIRQWYYBAAU-UHFFFAOYSA-N 0 0 167.230 0.266 10 0 ACAERN CC[C@H]1CCC[C@@]2(C1)NC(=N)NC2=O 133448131 343918929 /nfs/dbraw/zinc/91/89/29/343918929.db2.gz RIUNGPKKTFHEFM-XVKPBYJWSA-N 0 0 195.266 0.770 10 0 ACAERN C[C@@H]1SCCC[C@]12NC(=N)NC2=O 133437054 343918937 /nfs/dbraw/zinc/91/89/37/343918937.db2.gz VJFVKTPOVMMTDT-XNCJUZBTSA-N 0 0 199.279 0.085 10 0 ACAERN N=C1NC(=O)[C@H](c2ccsc2)N1 133429179 343918943 /nfs/dbraw/zinc/91/89/43/343918943.db2.gz OVAHGTAHRRBESQ-YFKPBYRVSA-N 0 0 181.220 0.234 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CCO[C@@H]1C 133453076 343919172 /nfs/dbraw/zinc/91/91/72/343919172.db2.gz KPIOGDUSXJJMJN-ATXJSMISSA-N 0 0 169.224 0.856 10 0 ACAERN CC[C@H](C)[C@H]1N=C(NC)NC1=O 133469395 343919191 /nfs/dbraw/zinc/91/91/91/343919191.db2.gz 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/nfs/dbraw/zinc/91/94/65/343919465.db2.gz KPIOGDUSXJJMJN-HENSLRDNSA-N 0 0 169.224 0.856 10 0 ACAERN CC[C@H](C)[C@@H]1N=C(NC)NC1=O 133469794 343919479 /nfs/dbraw/zinc/91/94/79/343919479.db2.gz RJWANHQQODHWOR-WDSKDSINSA-N 0 0 169.228 0.106 10 0 ACAERN CNC1=N[C@H](C(C)(C)C)C(=O)N1 133471064 343919711 /nfs/dbraw/zinc/91/97/11/343919711.db2.gz SRUZGECXTYMOJZ-YFKPBYRVSA-N 0 0 169.228 0.106 10 0 ACAERN C[NH2+]C1(C(=O)[O-])C[C@@H](C)O[C@H](C)C1 133483596 343919714 /nfs/dbraw/zinc/91/97/14/343919714.db2.gz HMQNALMMZOPVHD-RNFRBKRXSA-N 0 0 187.239 0.617 10 0 ACAERN C[C@@H]1OCC[C@H]1N1CN=NC1=S 133482008 343919717 /nfs/dbraw/zinc/91/97/17/343919717.db2.gz RCOSQOUXNZQIPI-NTSWFWBYSA-N 0 0 185.252 0.917 10 0 ACAERN C[C@@H]1OCC[C@@H]1NC1=[NH+]CCS1 133483169 343919720 /nfs/dbraw/zinc/91/97/20/343919720.db2.gz ZJAOKDKAWBLURK-BQBZGAKWSA-N 0 0 186.280 0.856 10 0 ACAERN C[C@@H]1OCC[C@@H]1N1CCC(=O)C1 133475081 343919727 /nfs/dbraw/zinc/91/97/27/343919727.db2.gz XFCVYJBLEJLXLY-CBAPKCEASA-N 0 0 169.224 0.439 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/nfs/dbraw/zinc/91/98/01/343919801.db2.gz KUYREIFVISTSJE-LURJTMIESA-N 0 0 195.247 0.494 10 0 ACAERN C[C@H]1OCC[C@@H]1N1CCC(=O)C1 133474890 343919812 /nfs/dbraw/zinc/91/98/12/343919812.db2.gz XFCVYJBLEJLXLY-APPZFPTMSA-N 0 0 169.224 0.439 10 0 ACAERN CNC1=N[C@@H](C(C)(C)C)C(=O)N1 133471271 343919819 /nfs/dbraw/zinc/91/98/19/343919819.db2.gz SRUZGECXTYMOJZ-RXMQYKEDSA-N 0 0 169.228 0.106 10 0 ACAERN CNC1=N[C@@]2(CC[C@@H](C)C2)C(=O)N1 133480078 343919823 /nfs/dbraw/zinc/91/98/23/343919823.db2.gz LWCXWTGLNVJXOP-HZGVNTEJSA-N 0 0 181.239 0.250 10 0 ACAERN C[C@H]1OCC[C@@H]1N1CN=NC1=S 133482187 343919893 /nfs/dbraw/zinc/91/98/93/343919893.db2.gz RCOSQOUXNZQIPI-RITPCOANSA-N 0 0 185.252 0.917 10 0 ACAERN CN=C1NC(=O)[C@@H](c2cccs2)N1 133473170 343919940 /nfs/dbraw/zinc/91/99/40/343919940.db2.gz KUYREIFVISTSJE-ZCFIWIBFSA-N 0 0 195.247 0.494 10 0 ACAERN CNC1=N[C@](C)(C2(C)CC2)C(=O)N1 133478376 343919955 /nfs/dbraw/zinc/91/99/55/343919955.db2.gz QSACXSIUKZFACN-VIFPVBQESA-N 0 0 181.239 0.250 10 0 ACAERN C[C@H]1OCC[C@H]1N1CCC(=O)C1 133474450 343919983 /nfs/dbraw/zinc/91/99/83/343919983.db2.gz XFCVYJBLEJLXLY-VXNVDRBHSA-N 0 0 169.224 0.439 10 0 ACAERN C[C@@H]1OCC[C@@H]1N1CN=NC1=S 133482388 343919999 /nfs/dbraw/zinc/91/99/99/343919999.db2.gz RCOSQOUXNZQIPI-WDSKDSINSA-N 0 0 185.252 0.917 10 0 ACAERN C[NH2+]C1(C(=O)[O-])C[C@H](C)O[C@@H](C)C1 133483406 343920001 /nfs/dbraw/zinc/92/00/01/343920001.db2.gz HMQNALMMZOPVHD-BQBZGAKWSA-N 0 0 187.239 0.617 10 0 ACAERN C[C@H]1OCC[C@@H]1NC1=[NH+]CCS1 133482968 343920011 /nfs/dbraw/zinc/92/00/11/343920011.db2.gz ZJAOKDKAWBLURK-RQJHMYQMSA-N 0 0 186.280 0.856 10 0 ACAERN C[C@@H]1OCC[C@@H]1N1CCNC1=O 133497188 343920410 /nfs/dbraw/zinc/92/04/10/343920410.db2.gz JRFQIZLBMXAGBG-BQBZGAKWSA-N 0 0 170.212 0.189 10 0 ACAERN C[C@@H]1OCC[C@H]1N1CCNC1=O 133496812 343920291 /nfs/dbraw/zinc/92/02/91/343920291.db2.gz JRFQIZLBMXAGBG-NKWVEPMBSA-N 0 0 170.212 0.189 10 0 ACAERN C[C@H]1OCC[C@@H]1N1CCNC1=O 133497007 343920328 /nfs/dbraw/zinc/92/03/28/343920328.db2.gz JRFQIZLBMXAGBG-RQJHMYQMSA-N 0 0 170.212 0.189 10 0 ACAERN CNC1=N[C@@](C)(CC(C)C)C(=O)N1 133492745 343920353 /nfs/dbraw/zinc/92/03/53/343920353.db2.gz BSDKSQUAJINCJM-VIFPVBQESA-N 0 0 183.255 0.496 10 0 ACAERN C=CC(=O)N(C)[C@@H]1CCO[C@H]1C 133505986 343920450 /nfs/dbraw/zinc/92/04/50/343920450.db2.gz WGNMYNAXNCOSRT-JGVFFNPUSA-N 0 0 169.224 0.808 10 0 ACAERN CC(C)(CO)CNc1cncc(N)n1 133500222 343920453 /nfs/dbraw/zinc/92/04/53/343920453.db2.gz WWGSSSJIAYYEOC-UHFFFAOYSA-N 0 0 196.254 0.489 10 0 ACAERN CNC1=N[C@](C)(CC(C)C)C(=O)N1 133492521 343920528 /nfs/dbraw/zinc/92/05/28/343920528.db2.gz BSDKSQUAJINCJM-SECBINFHSA-N 0 0 183.255 0.496 10 0 ACAERN C=CC(=O)N(C)[C@@H]1CCO[C@@H]1C 133505785 343920541 /nfs/dbraw/zinc/92/05/41/343920541.db2.gz WGNMYNAXNCOSRT-HTQZYQBOSA-N 0 0 169.224 0.808 10 0 ACAERN C[C@H]1OCC[C@H]1N1CCNC1=O 133496584 343920550 /nfs/dbraw/zinc/92/05/50/343920550.db2.gz JRFQIZLBMXAGBG-RNFRBKRXSA-N 0 0 170.212 0.189 10 0 ACAERN C[C@H]1OCC[C@H]1N(C)C(N)=O 133512242 343920811 /nfs/dbraw/zinc/92/08/11/343920811.db2.gz KBWIBNBHYFPDKI-PHDIDXHHSA-N 0 0 158.201 0.174 10 0 ACAERN CNC1=N[C@H](CC(C)(C)C)C(=O)N1 133526805 343920823 /nfs/dbraw/zinc/92/08/23/343920823.db2.gz DGEUAVRAJNJTMQ-ZCFIWIBFSA-N 0 0 183.255 0.496 10 0 ACAERN CNC1=N[C@@H](CC(C)(C)C)C(=O)N1 133527014 343920828 /nfs/dbraw/zinc/92/08/28/343920828.db2.gz DGEUAVRAJNJTMQ-LURJTMIESA-N 0 0 183.255 0.496 10 0 ACAERN C=CC(=O)N(C)[C@H]1CCO[C@H]1C 133506387 343920832 /nfs/dbraw/zinc/92/08/32/343920832.db2.gz WGNMYNAXNCOSRT-YUMQZZPRSA-N 0 0 169.224 0.808 10 0 ACAERN CNC1=N[C@@]2(CCC[C@H]2C)C(=O)N1 133512827 343920838 /nfs/dbraw/zinc/92/08/38/343920838.db2.gz ACKUHYOCRQRGDK-HZGVNTEJSA-N 0 0 181.239 0.250 10 0 ACAERN C=CC(=O)N(C)[C@H]1CCO[C@@H]1C 133506165 343920844 /nfs/dbraw/zinc/92/08/44/343920844.db2.gz WGNMYNAXNCOSRT-SFYZADRCSA-N 0 0 169.224 0.808 10 0 ACAERN CC(=O)CN(C)[C@H]1CCO[C@@H]1C 133523678 343920847 /nfs/dbraw/zinc/92/08/47/343920847.db2.gz XOGBMIBJFISBSN-BDAKNGLRSA-N 0 0 171.240 0.685 10 0 ACAERN CC(=O)[C@@H](C)N(C)[C@@H]1CCOC1 133525933 343920863 /nfs/dbraw/zinc/92/08/63/343920863.db2.gz HWJRSTWGLSTSPS-VXNVDRBHSA-N 0 0 171.240 0.685 10 0 ACAERN CC(=O)[C@H](C)N(C)[C@@H]1CCOC1 133525701 343920880 /nfs/dbraw/zinc/92/08/80/343920880.db2.gz HWJRSTWGLSTSPS-IONNQARKSA-N 0 0 171.240 0.685 10 0 ACAERN C[C@@H]1OCC[C@@H]1N(C)C(N)=S 133511616 343920902 /nfs/dbraw/zinc/92/09/02/343920902.db2.gz SPKXMMKYJUEVTG-WDSKDSINSA-N 0 0 174.269 0.339 10 0 ACAERN CC(=O)CN(C)[C@H]1CCO[C@H]1C 133523854 343920917 /nfs/dbraw/zinc/92/09/17/343920917.db2.gz XOGBMIBJFISBSN-IUCAKERBSA-N 0 0 171.240 0.685 10 0 ACAERN CC(=O)CN(C)[C@@H]1CCO[C@H]1C 133523466 343921038 /nfs/dbraw/zinc/92/10/38/343921038.db2.gz XOGBMIBJFISBSN-DTWKUNHWSA-N 0 0 171.240 0.685 10 0 ACAERN C[C@@H]1OCC[C@@H]1N(C)C(N)=O 133512867 343921047 /nfs/dbraw/zinc/92/10/47/343921047.db2.gz KBWIBNBHYFPDKI-WDSKDSINSA-N 0 0 158.201 0.174 10 0 ACAERN CN=C1NC(=O)[C@@H](c2ccccc2)N1 133522668 343921067 /nfs/dbraw/zinc/92/10/67/343921067.db2.gz 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/nfs/dbraw/zinc/92/11/93/343921193.db2.gz SPKXMMKYJUEVTG-RITPCOANSA-N 0 0 174.269 0.339 10 0 ACAERN C[C@@H]1OCC[C@H]1N(C)C(N)=S 133511189 343921204 /nfs/dbraw/zinc/92/12/04/343921204.db2.gz SPKXMMKYJUEVTG-NTSWFWBYSA-N 0 0 174.269 0.339 10 0 ACAERN CN=C1NC(=O)[C@H](c2ccccc2)N1 133522886 343921230 /nfs/dbraw/zinc/92/12/30/343921230.db2.gz XDRRMSLHEMEYDP-QMMMGPOBSA-N 0 0 189.218 0.433 10 0 ACAERN CNC1=N[C@H](C2CCCC2)C(=O)N1 133540963 343921443 /nfs/dbraw/zinc/92/14/43/343921443.db2.gz RWDKWRRPXOPYND-SSDOTTSWSA-N 0 0 181.239 0.250 10 0 ACAERN COC[C@@H](O)c1ccncc1F 133533229 343921468 /nfs/dbraw/zinc/92/14/68/343921468.db2.gz RZLBPQUIDNABLW-MRVPVSSYSA-N 0 0 171.171 0.901 10 0 ACAERN Cc1cnc(S(C)(=O)=O)cc1N 133542578 343921476 /nfs/dbraw/zinc/92/14/76/343921476.db2.gz FMFQNBGRVCIVTP-UHFFFAOYSA-N 0 0 186.236 0.376 10 0 ACAERN COC[C@H](O)c1ccncc1F 133533038 343921503 /nfs/dbraw/zinc/92/15/03/343921503.db2.gz RZLBPQUIDNABLW-QMMMGPOBSA-N 0 0 171.171 0.901 10 0 ACAERN CC[C@]1(C2CC2)N=C(NC)NC1=O 133542408 343921537 /nfs/dbraw/zinc/92/15/37/343921537.db2.gz WFBFOWLMCCPHKI-SECBINFHSA-N 0 0 181.239 0.250 10 0 ACAERN CNC1=N[C@@H](C2CCCC2)C(=O)N1 133541166 343921572 /nfs/dbraw/zinc/92/15/72/343921572.db2.gz RWDKWRRPXOPYND-ZETCQYMHSA-N 0 0 181.239 0.250 10 0 ACAERN CC[C@@]1(C2CC2)N=C(NC)NC1=O 133542188 343921582 /nfs/dbraw/zinc/92/15/82/343921582.db2.gz WFBFOWLMCCPHKI-VIFPVBQESA-N 0 0 181.239 0.250 10 0 ACAERN CNC1=NC2(CCCC2)C(=O)N1 133546311 343921614 /nfs/dbraw/zinc/92/16/14/343921614.db2.gz CYWRJMKJZPIFPA-UHFFFAOYSA-N 0 0 167.212 0.004 10 0 ACAERN CN=C1NC(=O)[C@H](c2ccsc2)N1 133536277 343921627 /nfs/dbraw/zinc/92/16/27/343921627.db2.gz YBCDOUJFUHOHTC-LURJTMIESA-N 0 0 195.247 0.494 10 0 ACAERN CNC1=N[C@](C)(CCC(C)C)C(=O)N1 133546720 343921693 /nfs/dbraw/zinc/92/16/93/343921693.db2.gz UVKKFFNRLAZWCR-SNVBAGLBSA-N 0 0 197.282 0.887 10 0 ACAERN CNC1=N[C@@H](C2CCCCC2)C(=O)N1 133536660 343921768 /nfs/dbraw/zinc/92/17/68/343921768.db2.gz DYKRWVYYIULQGQ-QMMMGPOBSA-N 0 0 195.266 0.641 10 0 ACAERN CN=C1NC(=O)[C@@H](c2ccsc2)N1 133536102 343921779 /nfs/dbraw/zinc/92/17/79/343921779.db2.gz YBCDOUJFUHOHTC-ZCFIWIBFSA-N 0 0 195.247 0.494 10 0 ACAERN C[C@@H]1Cc2n[nH]c(=O)cc2[C@@H](C)O1 133553646 343921966 /nfs/dbraw/zinc/92/19/66/343921966.db2.gz VLBYCRJGSVHIKK-PHDIDXHHSA-N 0 0 180.207 0.792 10 0 ACAERN CCC[C@@]1(C)N=C(NC)NC1=O 133549445 343922013 /nfs/dbraw/zinc/92/20/13/343922013.db2.gz XNTQDXKXYCAKRQ-MRVPVSSYSA-N 0 0 169.228 0.250 10 0 ACAERN CNC1=N[C@@](C)(CCC(C)C)C(=O)N1 133546891 343922032 /nfs/dbraw/zinc/92/20/32/343922032.db2.gz UVKKFFNRLAZWCR-JTQLQIEISA-N 0 0 197.282 0.887 10 0 ACAERN CNC1=NC2(CCCCC2)C(=O)N1 133547120 343922064 /nfs/dbraw/zinc/92/20/64/343922064.db2.gz OOXVITFNYXYGET-UHFFFAOYSA-N 0 0 181.239 0.395 10 0 ACAERN CC(C)NC1=NC(C)(C)C(=O)N1 133686964 343924925 /nfs/dbraw/zinc/92/49/25/343924925.db2.gz RHFHUDCRUQHFHL-UHFFFAOYSA-N 0 0 169.228 0.249 10 0 ACAERN C[C@@H]1O[C@H](C)Cc2n[nH]c(=O)cc21 133553255 343922169 /nfs/dbraw/zinc/92/21/69/343922169.db2.gz 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/nfs/dbraw/zinc/92/29/95/343922995.db2.gz IQFKWKRFOATXHB-SNVBAGLBSA-N 0 0 195.266 0.641 10 0 ACAERN CCNC1=N[C@](C)(C2CC2)C(=O)N1 133610554 343923004 /nfs/dbraw/zinc/92/30/04/343923004.db2.gz BPYDZOXGSIIZOK-SECBINFHSA-N 0 0 181.239 0.250 10 0 ACAERN CCNC1=N[C@](C)(CC)C(=O)N1 133609780 343923023 /nfs/dbraw/zinc/92/30/23/343923023.db2.gz UETSBGAKLHOOIR-MRVPVSSYSA-N 0 0 169.228 0.250 10 0 ACAERN CCNC1=N[C@@]2(CCC[C@@H]2C)C(=O)N1 133595961 343923036 /nfs/dbraw/zinc/92/30/36/343923036.db2.gz DDVUSBQRGMPQSX-OIBJUYFYSA-N 0 0 195.266 0.641 10 0 ACAERN CCNC1=N[C@@](C)(C2CC2)C(=O)N1 133610365 343923042 /nfs/dbraw/zinc/92/30/42/343923042.db2.gz BPYDZOXGSIIZOK-VIFPVBQESA-N 0 0 181.239 0.250 10 0 ACAERN CCCNC1=N[C@H](C(C)(C)C)C(=O)N1 133631315 343923048 /nfs/dbraw/zinc/92/30/48/343923048.db2.gz WGNKZQRVXDXUBI-ZETCQYMHSA-N 0 0 197.282 0.887 10 0 ACAERN C[C@@H](CCO)n1cnnc1 133942731 343930111 /nfs/dbraw/zinc/93/01/11/343930111.db2.gz QDNAJNHXSPAINY-LURJTMIESA-N 0 0 141.174 0.222 10 0 ACAERN CC1CC([NH2+]CC(=O)[O-])C1 133616788 343923135 /nfs/dbraw/zinc/92/31/35/343923135.db2.gz QRTCQYHYZIWVSM-UHFFFAOYSA-N 0 0 143.186 0.459 10 0 ACAERN CCNC1=N[C@@H](C2CCCC2)C(=O)N1 133613939 343923141 /nfs/dbraw/zinc/92/31/41/343923141.db2.gz RQVHPHCQYQUICS-QMMMGPOBSA-N 0 0 195.266 0.641 10 0 ACAERN CCNC1=NC2(CCCC2)C(=O)N1 133617406 343923181 /nfs/dbraw/zinc/92/31/81/343923181.db2.gz HFKLBHDSVUDEKN-UHFFFAOYSA-N 0 0 181.239 0.395 10 0 ACAERN CCNC1=N[C@@H](CC(C)(C)C)C(=O)N1 133605166 343923188 /nfs/dbraw/zinc/92/31/88/343923188.db2.gz WBTJDUGGKYGRSD-ZETCQYMHSA-N 0 0 197.282 0.887 10 0 ACAERN COC(=O)[C@H]1COCCN1C(C)C 133608037 343923195 /nfs/dbraw/zinc/92/31/95/343923195.db2.gz UHISUYOLUPZXPM-MRVPVSSYSA-N 0 0 187.239 0.269 10 0 ACAERN CCNC1=N[C@@](C)(CC)C(=O)N1 133609983 343923216 /nfs/dbraw/zinc/92/32/16/343923216.db2.gz UETSBGAKLHOOIR-QMMMGPOBSA-N 0 0 169.228 0.250 10 0 ACAERN CCNC1=N[C@@]2(CCC[C@H]2C)C(=O)N1 133596342 343923313 /nfs/dbraw/zinc/92/33/13/343923313.db2.gz DDVUSBQRGMPQSX-GMSGAONNSA-N 0 0 195.266 0.641 10 0 ACAERN CCNC1=NC2(CCCCC2)C(=O)N1 133618284 343923318 /nfs/dbraw/zinc/92/33/18/343923318.db2.gz IKMMWUSAAURWCX-UHFFFAOYSA-N 0 0 195.266 0.785 10 0 ACAERN CCCNC1=NC(C)(C)C(=O)N1 133646838 343923641 /nfs/dbraw/zinc/92/36/41/343923641.db2.gz KHMGRMZFAMBGNR-UHFFFAOYSA-N 0 0 169.228 0.250 10 0 ACAERN CCCNC1=N[C@](C)(C2CC2)C(=O)N1 133655427 343923697 /nfs/dbraw/zinc/92/36/97/343923697.db2.gz LZUFXVDSMNAMHT-SNVBAGLBSA-N 0 0 195.266 0.641 10 0 ACAERN CCCNC1=NC2(CCCC2)C(=O)N1 133660207 343923706 /nfs/dbraw/zinc/92/37/06/343923706.db2.gz DCUIADVJMPQUHU-UHFFFAOYSA-N 0 0 195.266 0.785 10 0 ACAERN Cc1ccc([C@H]2CNC(=O)C2)cn1 133633667 343923744 /nfs/dbraw/zinc/92/37/44/343923744.db2.gz CKXNXNSQRZXKBF-SECBINFHSA-N 0 0 176.219 0.994 10 0 ACAERN CCONCC[C@@H](C)O 133638979 343923755 /nfs/dbraw/zinc/92/37/55/343923755.db2.gz AKCCPVUCUCXHGH-ZCFIWIBFSA-N 0 0 133.191 0.298 10 0 ACAERN CCCNC1=N[C@H](C2CCC2)C(=O)N1 133651536 343923813 /nfs/dbraw/zinc/92/38/13/343923813.db2.gz KMFWWUDCTUPGRG-MRVPVSSYSA-N 0 0 195.266 0.641 10 0 ACAERN CCCNC1=N[C@@H](C(C)C)C(=O)N1 133646615 343923818 /nfs/dbraw/zinc/92/38/18/343923818.db2.gz YOISFWFNHXRKHJ-ZETCQYMHSA-N 0 0 183.255 0.496 10 0 ACAERN CCONCC[C@H](C)O 133639208 343923843 /nfs/dbraw/zinc/92/38/43/343923843.db2.gz AKCCPVUCUCXHGH-LURJTMIESA-N 0 0 133.191 0.298 10 0 ACAERN CCCNC1=N[C@@](C)(C(C)C)C(=O)N1 133646006 343923850 /nfs/dbraw/zinc/92/38/50/343923850.db2.gz ZYXSUZPPOIJXNH-JTQLQIEISA-N 0 0 197.282 0.887 10 0 ACAERN C[C@@H]1CC2(C[C@@H](C)O1)NCCNC2=O 133645234 343923858 /nfs/dbraw/zinc/92/38/58/343923858.db2.gz MIGNCSQDROYWJM-HTQZYQBOSA-N 0 0 198.266 0.032 10 0 ACAERN C[C@H]1CC2(C[C@H](C)O1)NCCNC2=O 133645004 343923864 /nfs/dbraw/zinc/92/38/64/343923864.db2.gz MIGNCSQDROYWJM-YUMQZZPRSA-N 0 0 198.266 0.032 10 0 ACAERN Cc1ccc([C@@H]2CNC(=O)C2)cn1 133633878 343923889 /nfs/dbraw/zinc/92/38/89/343923889.db2.gz CKXNXNSQRZXKBF-VIFPVBQESA-N 0 0 176.219 0.994 10 0 ACAERN CCCNC1=N[C@H](C(C)C)C(=O)N1 133646427 343923891 /nfs/dbraw/zinc/92/38/91/343923891.db2.gz YOISFWFNHXRKHJ-SSDOTTSWSA-N 0 0 183.255 0.496 10 0 ACAERN CCCNC1=N[C@](C)(C(C)C)C(=O)N1 133646223 343923900 /nfs/dbraw/zinc/92/39/00/343923900.db2.gz ZYXSUZPPOIJXNH-SNVBAGLBSA-N 0 0 197.282 0.887 10 0 ACAERN CCCNC1=N[C@@H](C2CCC2)C(=O)N1 133651731 343923924 /nfs/dbraw/zinc/92/39/24/343923924.db2.gz KMFWWUDCTUPGRG-QMMMGPOBSA-N 0 0 195.266 0.641 10 0 ACAERN CCCNC1=N[C@@](C)(C2CC2)C(=O)N1 133655184 343923928 /nfs/dbraw/zinc/92/39/28/343923928.db2.gz LZUFXVDSMNAMHT-JTQLQIEISA-N 0 0 195.266 0.641 10 0 ACAERN CNC(=O)N(C)C(C)(C)CO 133650701 343923937 /nfs/dbraw/zinc/92/39/37/343923937.db2.gz KNPGWNYYQGYGKI-UHFFFAOYSA-N 0 0 160.217 0.029 10 0 ACAERN C[C@@H]1O[C@H](C)Cc2nc(CO)[nH]c21 133681540 343924148 /nfs/dbraw/zinc/92/41/48/343924148.db2.gz FZYCZFRODGRIJY-RITPCOANSA-N 0 0 182.223 0.924 10 0 ACAERN C[C@@H]1Cc2nc(CO)[nH]c2[C@@H](C)O1 133681897 343924210 /nfs/dbraw/zinc/92/42/10/343924210.db2.gz 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343924811 /nfs/dbraw/zinc/92/48/11/343924811.db2.gz QSONTKUBCNPIMM-QMMMGPOBSA-N 0 0 195.266 0.639 10 0 ACAERN CC[C@@]1(C)N=C(NC(C)C)NC1=O 133694626 343924815 /nfs/dbraw/zinc/92/48/15/343924815.db2.gz XBKVFRWEDQSWJD-SECBINFHSA-N 0 0 183.255 0.639 10 0 ACAERN CC(C)(C)[C@@H]1N=C(NC2CC2)NC1=O 133711185 343924877 /nfs/dbraw/zinc/92/48/77/343924877.db2.gz LTFMYJYDYALSDZ-SSDOTTSWSA-N 0 0 195.266 0.639 10 0 ACAERN CCC(=O)N1CCCC(=O)C1 133699895 343924886 /nfs/dbraw/zinc/92/48/86/343924886.db2.gz FHALCLOFTRIVNP-UHFFFAOYSA-N 0 0 155.197 0.588 10 0 ACAERN O=C1NC(NC2CC2)=N[C@@H]1C1CC1 133709786 343924891 /nfs/dbraw/zinc/92/48/91/343924891.db2.gz IXXXZLSLMJXEOO-SSDOTTSWSA-N 0 0 179.223 0.003 10 0 ACAERN O=C1NC(NC2CC2)=N[C@H]1C1CC1 133709990 343924951 /nfs/dbraw/zinc/92/49/51/343924951.db2.gz IXXXZLSLMJXEOO-ZETCQYMHSA-N 0 0 179.223 0.003 10 0 ACAERN CC[C@]1(C)N=C(NC(C)C)NC1=O 133694770 343924955 /nfs/dbraw/zinc/92/49/55/343924955.db2.gz XBKVFRWEDQSWJD-VIFPVBQESA-N 0 0 183.255 0.639 10 0 ACAERN CC(C)NC1=N[C@@H](C(C)C)C(=O)N1 133686749 343924989 /nfs/dbraw/zinc/92/49/89/343924989.db2.gz NQWIZNSQEKEIMC-ZETCQYMHSA-N 0 0 183.255 0.495 10 0 ACAERN CN(c1cccnn1)C(C)(C)CO 133691851 343924991 /nfs/dbraw/zinc/92/49/91/343924991.db2.gz UVUVEKWXQSLMHJ-UHFFFAOYSA-N 0 0 181.239 0.684 10 0 ACAERN CC[C@H](C)[C@H]1N=C(NC2CC2)NC1=O 133710423 343924992 /nfs/dbraw/zinc/92/49/92/343924992.db2.gz AIWWNLHYZCZNEO-POYBYMJQSA-N 0 0 195.266 0.639 10 0 ACAERN CC(C)NC1=N[C@@](C)(C2CC2)C(=O)N1 133695009 343925071 /nfs/dbraw/zinc/92/50/71/343925071.db2.gz WVSHMFPETNUQGP-JTQLQIEISA-N 0 0 195.266 0.639 10 0 ACAERN Cc1nccnc1N(C)C(C)(C)CO 133686951 343925128 /nfs/dbraw/zinc/92/51/28/343925128.db2.gz BXUAXHMHTAIKDE-UHFFFAOYSA-N 0 0 195.266 0.992 10 0 ACAERN CC(C)(C)[C@H]1N=C(NC2CC2)NC1=O 133710995 343925147 /nfs/dbraw/zinc/92/51/47/343925147.db2.gz LTFMYJYDYALSDZ-ZETCQYMHSA-N 0 0 195.266 0.639 10 0 ACAERN CC[C@H](C)[C@@H]1N=C(NC2CC2)NC1=O 133710800 343925159 /nfs/dbraw/zinc/92/51/59/343925159.db2.gz 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/nfs/dbraw/zinc/92/57/25/343925725.db2.gz YBFRPXMHWKUGDM-SECBINFHSA-N 0 0 181.239 0.393 10 0 ACAERN O=C1NC(NC2CC2)=NC12CCC2 133743116 343925732 /nfs/dbraw/zinc/92/57/32/343925732.db2.gz YRSSJJCRCOCUBM-UHFFFAOYSA-N 0 0 179.223 0.147 10 0 ACAERN C[C@@]1(C2CC2)N=C(NC2CC2)NC1=O 133735023 343925753 /nfs/dbraw/zinc/92/57/53/343925753.db2.gz ZXVZEBKBJLEHON-JTQLQIEISA-N 0 0 193.250 0.393 10 0 ACAERN CC(C)[C@@H]1N=C(NC2CC2)NC1=O 133726659 343925777 /nfs/dbraw/zinc/92/57/77/343925777.db2.gz WFHSMUHTTLHGLH-ZETCQYMHSA-N 0 0 181.239 0.249 10 0 ACAERN C[C@@H]1CC2(CC(=O)N2)C[C@@H](C)O1 133726653 343925798 /nfs/dbraw/zinc/92/57/98/343925798.db2.gz IKMSGRPGUGDGGP-RNFRBKRXSA-N 0 0 169.224 0.833 10 0 ACAERN C[C@@H](O)[C@@H](C)N1CCCC(=O)C1 134127899 343933790 /nfs/dbraw/zinc/93/37/90/343933790.db2.gz WIMCDORMZBRMMX-HTQZYQBOSA-N 0 0 171.240 0.421 10 0 ACAERN C[C@@H](Cn1c(=O)[nH][nH]c1=S)C1CC1 133763546 343926101 /nfs/dbraw/zinc/92/61/01/343926101.db2.gz AKGYPWNFCWMLKG-YFKPBYRVSA-N 0 0 199.279 0.906 10 0 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343937329 /nfs/dbraw/zinc/93/73/29/343937329.db2.gz SPNMOXAVQZWDBA-UHFFFAOYSA-N 0 0 177.207 0.646 10 0 ACAERN O=C1CCCN(c2nncs2)C1 134223491 343937402 /nfs/dbraw/zinc/93/74/02/343937402.db2.gz PYWACSZXQNQJHV-UHFFFAOYSA-N 0 0 183.236 0.707 10 0 ACAERN CON[C@@H]1CCCc2c1cnn2C 134235716 343937454 /nfs/dbraw/zinc/93/74/54/343937454.db2.gz BOFUFMWWWQOYNO-MRVPVSSYSA-N 0 0 181.239 0.949 10 0 ACAERN O=C1CCCN(c2ncns2)C1 134225786 343937482 /nfs/dbraw/zinc/93/74/82/343937482.db2.gz CTJFTFVFLKTNNO-UHFFFAOYSA-N 0 0 183.236 0.707 10 0 ACAERN CONCc1cnn2ccccc12 134236487 343937499 /nfs/dbraw/zinc/93/74/99/343937499.db2.gz VXAATCKUDJVQSB-UHFFFAOYSA-N 0 0 177.207 0.985 10 0 ACAERN CON[C@@H]1COc2cc(O)ccc21 134235291 343937545 /nfs/dbraw/zinc/93/75/45/343937545.db2.gz SBEIINMXMADXGT-MRVPVSSYSA-N 0 0 181.191 0.977 10 0 ACAERN CON[C@H]1CCCc2c1cnn2C 134235738 343937548 /nfs/dbraw/zinc/93/75/48/343937548.db2.gz BOFUFMWWWQOYNO-QMMMGPOBSA-N 0 0 181.239 0.949 10 0 ACAERN Cc1ccnc(N2CCCC(=O)C2)n1 134228835 343937582 /nfs/dbraw/zinc/93/75/82/343937582.db2.gz WCXBCOVMSUYEDG-UHFFFAOYSA-N 0 0 191.234 0.954 10 0 ACAERN CON[C@@H](C)c1c(C)nc(C)[nH]c1=O 134240009 343937907 /nfs/dbraw/zinc/93/79/07/343937907.db2.gz CPTVRVWFBZNLOD-LURJTMIESA-N 0 0 197.238 0.599 10 0 ACAERN CON[C@@H]1CCCc2[nH]c(=O)ccc21 134244157 343937926 /nfs/dbraw/zinc/93/79/26/343937926.db2.gz RMJFITQDQQQNPB-SECBINFHSA-N 0 0 194.234 0.903 10 0 ACAERN CON[C@H](C)c1c(C)nc(C)[nH]c1=O 134239986 343937974 /nfs/dbraw/zinc/93/79/74/343937974.db2.gz CPTVRVWFBZNLOD-ZCFIWIBFSA-N 0 0 197.238 0.599 10 0 ACAERN C=CC(=O)NC1(CO)CCC1 135390798 343961315 /nfs/dbraw/zinc/96/13/15/343961315.db2.gz ZHFMJEGBAWLMPT-UHFFFAOYSA-N 0 0 155.197 0.204 10 0 ACAERN CON[C@H]1CCCc2[nH]c(=O)ccc21 134244179 343938041 /nfs/dbraw/zinc/93/80/41/343938041.db2.gz RMJFITQDQQQNPB-VIFPVBQESA-N 0 0 194.234 0.903 10 0 ACAERN C[C@H](CCO)Nc1cnc(N)cn1 134279353 343938305 /nfs/dbraw/zinc/93/83/05/343938305.db2.gz MNVSTPLXJMCRDC-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN CNc1nccc(N[C@H](C)CCO)n1 134284599 343938311 /nfs/dbraw/zinc/93/83/11/343938311.db2.gz RRQSKSLSKLSLGF-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN CNc1nccc(N[C@@H](C)CCO)n1 134284578 343938328 /nfs/dbraw/zinc/93/83/28/343938328.db2.gz RRQSKSLSKLSLGF-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN Cc1c(N)ncnc1N[C@@H](C)CCO 134281041 343938359 /nfs/dbraw/zinc/93/83/59/343938359.db2.gz TZXQKZHCLABSLH-LURJTMIESA-N 0 0 196.254 0.550 10 0 ACAERN CNc1cncc(N[C@@H](C)CCO)n1 134280598 343938408 /nfs/dbraw/zinc/93/84/08/343938408.db2.gz XWIWWJRQBSJFSJ-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN C[C@H](CCO)Nc1nc(N)ns1 134279259 343938618 /nfs/dbraw/zinc/93/86/18/343938618.db2.gz CAPYAOJWBWCWJJ-SCSAIBSYSA-N 0 0 188.256 0.303 10 0 ACAERN Cc1cnc(N)nc1N[C@@H](C)CCO 134288461 343938687 /nfs/dbraw/zinc/93/86/87/343938687.db2.gz LVOMLRUFDOCRGR-ZETCQYMHSA-N 0 0 196.254 0.550 10 0 ACAERN CNc1cncc(N[C@H](C)CCO)n1 134280617 343938696 /nfs/dbraw/zinc/93/86/96/343938696.db2.gz XWIWWJRQBSJFSJ-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN O=C1CC[C@H](C[C@H]2CCCO2)N1 134321230 343939104 /nfs/dbraw/zinc/93/91/04/343939104.db2.gz OGAFJJUJIIWHHV-HTQZYQBOSA-N 0 0 169.224 0.834 10 0 ACAERN O=C1CC[C@@H](C[C@H]2CCCO2)N1 134321190 343939080 /nfs/dbraw/zinc/93/90/80/343939080.db2.gz OGAFJJUJIIWHHV-JGVFFNPUSA-N 0 0 169.224 0.834 10 0 ACAERN COC[C@@H](C)Nc1ccnn1C 134294834 343939169 /nfs/dbraw/zinc/93/91/69/343939169.db2.gz WVOKXGWSLUYBFS-SSDOTTSWSA-N 0 0 169.228 0.867 10 0 ACAERN O=C1CC[C@@H](C[C@@H]2CCCO2)N1 134321211 343939170 /nfs/dbraw/zinc/93/91/70/343939170.db2.gz OGAFJJUJIIWHHV-YUMQZZPRSA-N 0 0 169.224 0.834 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CCCN(C)C1 134320873 343939175 /nfs/dbraw/zinc/93/91/75/343939175.db2.gz SZBPNXSXDUVTBJ-SECBINFHSA-N 0 0 186.255 0.145 10 0 ACAERN Cn1ccc(C[C@H]2CCC(=O)N2)c1 134320185 343939230 /nfs/dbraw/zinc/93/92/30/343939230.db2.gz BCVMLRVSQMYPHT-SECBINFHSA-N 0 0 178.235 0.846 10 0 ACAERN O=C1CC[C@@H](Cc2cccnc2)N1 134320514 343939245 /nfs/dbraw/zinc/93/92/45/343939245.db2.gz JPCKGBUREPAFKB-VIFPVBQESA-N 0 0 176.219 0.903 10 0 ACAERN O=C1CC[C@@H](C[C@@H]2CCOC2)N1 134321012 343939252 /nfs/dbraw/zinc/93/92/52/343939252.db2.gz IMPRWKANSNBLHO-YUMQZZPRSA-N 0 0 169.224 0.692 10 0 ACAERN O=C1CC[C@H](C[C@H]2CCOC2)N1 134321070 343939255 /nfs/dbraw/zinc/93/92/55/343939255.db2.gz IMPRWKANSNBLHO-HTQZYQBOSA-N 0 0 169.224 0.692 10 0 ACAERN O=C1CC[C@H](C[C@@H]2CCCO2)N1 134321249 343939301 /nfs/dbraw/zinc/93/93/01/343939301.db2.gz OGAFJJUJIIWHHV-SFYZADRCSA-N 0 0 169.224 0.834 10 0 ACAERN COC[C@H](C)Nc1ccnn1C 134294811 343939328 /nfs/dbraw/zinc/93/93/28/343939328.db2.gz WVOKXGWSLUYBFS-ZETCQYMHSA-N 0 0 169.228 0.867 10 0 ACAERN O=C1CC[C@@H](Cc2cncs2)N1 134321979 343939601 /nfs/dbraw/zinc/93/96/01/343939601.db2.gz BWWKJSFPIJJJMI-LURJTMIESA-N 0 0 182.248 0.964 10 0 ACAERN O=C1CC[C@@H](Cc2ccncc2)N1 134324291 343939629 /nfs/dbraw/zinc/93/96/29/343939629.db2.gz FCQUJFAAAFHGGS-VIFPVBQESA-N 0 0 176.219 0.903 10 0 ACAERN O=C1CC[C@H](Cc2nccs2)N1 134322633 343939643 /nfs/dbraw/zinc/93/96/43/343939643.db2.gz UEYUNYOONMSOPR-ZCFIWIBFSA-N 0 0 182.248 0.964 10 0 ACAERN Cn1cccc1C[C@H]1CCC(=O)N1 134325160 343939648 /nfs/dbraw/zinc/93/96/48/343939648.db2.gz SBDLEAZYALMQPX-MRVPVSSYSA-N 0 0 178.235 0.846 10 0 ACAERN O=C1CC[C@@H](Cc2ccncn2)N1 134325536 343939666 /nfs/dbraw/zinc/93/96/66/343939666.db2.gz WSYMFWLUBHMCDK-QMMMGPOBSA-N 0 0 177.207 0.298 10 0 ACAERN Cn1cncc1C[C@H]1CCC(=O)N1 134325454 343939686 /nfs/dbraw/zinc/93/96/86/343939686.db2.gz BTJITKZNTOCZCD-SSDOTTSWSA-N 0 0 179.223 0.241 10 0 ACAERN Cc1nccc(C[C@@H]2CCC(=O)N2)n1 134323445 343939691 /nfs/dbraw/zinc/93/96/91/343939691.db2.gz CENFKCVVMOXSRE-QMMMGPOBSA-N 0 0 191.234 0.606 10 0 ACAERN Cc1nccc(C[C@H]2CCC(=O)N2)n1 134323469 343939704 /nfs/dbraw/zinc/93/97/04/343939704.db2.gz CENFKCVVMOXSRE-MRVPVSSYSA-N 0 0 191.234 0.606 10 0 ACAERN O=C1CC[C@H](Cc2ccncc2)N1 134324314 343939722 /nfs/dbraw/zinc/93/97/22/343939722.db2.gz FCQUJFAAAFHGGS-SECBINFHSA-N 0 0 176.219 0.903 10 0 ACAERN O=C1CC[C@H](Cc2ccncn2)N1 134325558 343939724 /nfs/dbraw/zinc/93/97/24/343939724.db2.gz WSYMFWLUBHMCDK-MRVPVSSYSA-N 0 0 177.207 0.298 10 0 ACAERN CCn1cncc1C[C@@H]1CCC(=O)N1 134322126 343939748 /nfs/dbraw/zinc/93/97/48/343939748.db2.gz SKUBLPYJHJDHLM-QMMMGPOBSA-N 0 0 193.250 0.724 10 0 ACAERN O=C1CC[C@H](Cc2cncs2)N1 134321994 343939752 /nfs/dbraw/zinc/93/97/52/343939752.db2.gz BWWKJSFPIJJJMI-ZCFIWIBFSA-N 0 0 182.248 0.964 10 0 ACAERN Cn1cncc1C[C@@H]1CCC(=O)N1 134325427 343939774 /nfs/dbraw/zinc/93/97/74/343939774.db2.gz BTJITKZNTOCZCD-ZETCQYMHSA-N 0 0 179.223 0.241 10 0 ACAERN CCn1cncc1C[C@H]1CCC(=O)N1 134322149 343939777 /nfs/dbraw/zinc/93/97/77/343939777.db2.gz SKUBLPYJHJDHLM-MRVPVSSYSA-N 0 0 193.250 0.724 10 0 ACAERN Cn1cccc1C[C@@H]1CCC(=O)N1 134325138 343939801 /nfs/dbraw/zinc/93/98/01/343939801.db2.gz SBDLEAZYALMQPX-QMMMGPOBSA-N 0 0 178.235 0.846 10 0 ACAERN Cc1nc([C@@]2(N)CCCN(C)C2)no1 134337680 343940040 /nfs/dbraw/zinc/94/00/40/343940040.db2.gz MKJMJACKQGIMEP-SECBINFHSA-N 0 0 196.254 0.258 10 0 ACAERN Cn1cncc1C[C@@]1(C)CCC(=O)N1 134331621 343940065 /nfs/dbraw/zinc/94/00/65/343940065.db2.gz TZZYKGHTGYAPDR-SNVBAGLBSA-N 0 0 193.250 0.631 10 0 ACAERN Cn1cc(C[C@@]2(C)CCC(=O)N2)cn1 134331526 343940136 /nfs/dbraw/zinc/94/01/36/343940136.db2.gz XIYKYWMRBMFQQG-SNVBAGLBSA-N 0 0 193.250 0.631 10 0 ACAERN C[N@@H+]1CCC[C@@H]([C@H](F)C(=O)[O-])C1 134329828 343940149 /nfs/dbraw/zinc/94/01/49/343940149.db2.gz ALKBLCZPDQKGGE-RQJHMYQMSA-N 0 0 175.203 0.751 10 0 ACAERN Cc1nc([C@]2(N)CCCN(C)C2)no1 134337657 343940212 /nfs/dbraw/zinc/94/02/12/343940212.db2.gz MKJMJACKQGIMEP-VIFPVBQESA-N 0 0 196.254 0.258 10 0 ACAERN Cn1cc(C[C@]2(C)CCC(=O)N2)cn1 134331549 343940252 /nfs/dbraw/zinc/94/02/52/343940252.db2.gz XIYKYWMRBMFQQG-JTQLQIEISA-N 0 0 193.250 0.631 10 0 ACAERN Cn1cncc1C[C@]1(C)CCC(=O)N1 134331642 343940275 /nfs/dbraw/zinc/94/02/75/343940275.db2.gz TZZYKGHTGYAPDR-JTQLQIEISA-N 0 0 193.250 0.631 10 0 ACAERN C[N@@H+]1CCC[C@H]([C@H](F)C(=O)[O-])C1 134329804 343940311 /nfs/dbraw/zinc/94/03/11/343940311.db2.gz ALKBLCZPDQKGGE-BQBZGAKWSA-N 0 0 175.203 0.751 10 0 ACAERN CN1CCC[C@@](C(=O)[O-])([NH+](C)C)C1 134353937 343941107 /nfs/dbraw/zinc/94/11/07/343941107.db2.gz PUKSLIVYQIITIG-SECBINFHSA-N 0 0 186.255 0.097 10 0 ACAERN CN1CCC[C@](C(=O)[O-])([NH+](C)C)C1 134353962 343941350 /nfs/dbraw/zinc/94/13/50/343941350.db2.gz PUKSLIVYQIITIG-VIFPVBQESA-N 0 0 186.255 0.097 10 0 ACAERN CCN(C)c1ncc(CO)c(C)n1 134380199 343941828 /nfs/dbraw/zinc/94/18/28/343941828.db2.gz ZSSHNCSHFBNTDA-UHFFFAOYSA-N 0 0 181.239 0.733 10 0 ACAERN Cc1nc(N(C)C2CC2)ncc1CO 134380170 343941831 /nfs/dbraw/zinc/94/18/31/343941831.db2.gz QJFASEHNTXKINS-UHFFFAOYSA-N 0 0 193.250 0.876 10 0 ACAERN CCOC(=O)CN[C@@H]1CCO[C@@H]1C 134386655 343941844 /nfs/dbraw/zinc/94/18/44/343941844.db2.gz OPIKKQIRQUOCJW-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CCOCCNC(=O)N(C)C 136128280 343975275 /nfs/dbraw/zinc/97/52/75/343975275.db2.gz BPLMLLANVYCRMX-UHFFFAOYSA-N 0 0 160.217 0.294 10 0 ACAERN CCOc1ncc(CO)c(C)n1 134396941 343942258 /nfs/dbraw/zinc/94/22/58/343942258.db2.gz MTYSGWRXSXPTCC-UHFFFAOYSA-N 0 0 168.196 0.676 10 0 ACAERN C[C@@H]1OCC[C@@]1([NH2+]C1CC1)C(=O)[O-] 134420187 343942277 /nfs/dbraw/zinc/94/22/77/343942277.db2.gz TVDMRYPJHAWHMW-RCOVLWMOSA-N 0 0 185.223 0.371 10 0 ACAERN C[C@H]1OCC[C@]1([NH2+]C1CC1)C(=O)[O-] 134420205 343942315 /nfs/dbraw/zinc/94/23/15/343942315.db2.gz TVDMRYPJHAWHMW-HZGVNTEJSA-N 0 0 185.223 0.371 10 0 ACAERN Cc1nc(-n2ccnc2)ncc1CO 134393134 343942416 /nfs/dbraw/zinc/94/24/16/343942416.db2.gz DWRKZVOGSHWPRJ-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCO[C@H]1C 134420098 343942446 /nfs/dbraw/zinc/94/24/46/343942446.db2.gz MCRZLPXFMMVUGO-CBAPKCEASA-N 0 0 187.239 0.617 10 0 ACAERN C[C@@H]1OCC[C@]1([NH2+]C1CC1)C(=O)[O-] 134420222 343942493 /nfs/dbraw/zinc/94/24/93/343942493.db2.gz TVDMRYPJHAWHMW-IMTBSYHQSA-N 0 0 185.223 0.371 10 0 ACAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCO[C@@H]1C 134420119 343942506 /nfs/dbraw/zinc/94/25/06/343942506.db2.gz MCRZLPXFMMVUGO-VXNVDRBHSA-N 0 0 187.239 0.617 10 0 ACAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCO[C@@H]1C 134420080 343942544 /nfs/dbraw/zinc/94/25/44/343942544.db2.gz MCRZLPXFMMVUGO-APPZFPTMSA-N 0 0 187.239 0.617 10 0 ACAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCO[C@H]1C 134420137 343942563 /nfs/dbraw/zinc/94/25/63/343942563.db2.gz MCRZLPXFMMVUGO-IONNQARKSA-N 0 0 187.239 0.617 10 0 ACAERN C[C@H]1OCC[C@@]1([NH2+]C1CC1)C(=O)[O-] 134420166 343942571 /nfs/dbraw/zinc/94/25/71/343942571.db2.gz TVDMRYPJHAWHMW-MUWHJKNJSA-N 0 0 185.223 0.371 10 0 ACAERN C[C@@H]1OCC[C@@]1(O)c1nccn1C 134440726 343942710 /nfs/dbraw/zinc/94/27/10/343942710.db2.gz XREDNMHAXXUPSP-CBAPKCEASA-N 0 0 182.223 0.417 10 0 ACAERN CCn1nccc1[C@]1(O)CCO[C@H]1C 134438416 343942717 /nfs/dbraw/zinc/94/27/17/343942717.db2.gz XRSIBYRMXSVRES-WPRPVWTQSA-N 0 0 196.250 0.899 10 0 ACAERN C[C@@H]1OCC[C@@]1(O)C1CCOCC1 134438300 343942722 /nfs/dbraw/zinc/94/27/22/343942722.db2.gz RXLNKBYUHHOZQJ-WPRPVWTQSA-N 0 0 186.251 0.953 10 0 ACAERN CCn1nccc1[C@@]1(O)CCO[C@H]1C 134438436 343942726 /nfs/dbraw/zinc/94/27/26/343942726.db2.gz XRSIBYRMXSVRES-WCBMZHEXSA-N 0 0 196.250 0.899 10 0 ACAERN C[C@H]1OCC[C@@]1(O)c1nccn1C 134440707 343942788 /nfs/dbraw/zinc/94/27/88/343942788.db2.gz XREDNMHAXXUPSP-APPZFPTMSA-N 0 0 182.223 0.417 10 0 ACAERN CCn1nccc1[C@]1(O)CCO[C@@H]1C 134438371 343942797 /nfs/dbraw/zinc/94/27/97/343942797.db2.gz XRSIBYRMXSVRES-SCZZXKLOSA-N 0 0 196.250 0.899 10 0 ACAERN C[C@@H]1OCC[C@@]1(O)c1cnccn1 134434371 343942848 /nfs/dbraw/zinc/94/28/48/343942848.db2.gz DJEIBCYOXDIMLN-CBAPKCEASA-N 0 0 180.207 0.473 10 0 ACAERN Cc1nc([C@@]2(N)CCO[C@@H]2C)no1 134433059 343942852 /nfs/dbraw/zinc/94/28/52/343942852.db2.gz LMKWQAFFMFXGJB-SVGQVSJJSA-N 0 0 183.211 0.341 10 0 ACAERN CCc1nc([C@@]2(N)CCO[C@H]2C)no1 134433195 343942868 /nfs/dbraw/zinc/94/28/68/343942868.db2.gz RNYLEQIQLUMFHH-IMTBSYHQSA-N 0 0 197.238 0.595 10 0 ACAERN CCn1nccc1[C@@]1(O)CCO[C@@H]1C 134438396 343942880 /nfs/dbraw/zinc/94/28/80/343942880.db2.gz XRSIBYRMXSVRES-PSASIEDQSA-N 0 0 196.250 0.899 10 0 ACAERN CCn1ccnc1[C@@]1(O)CCO[C@@H]1C 134440820 343942892 /nfs/dbraw/zinc/94/28/92/343942892.db2.gz KZSKFNBTKCWCHZ-PSASIEDQSA-N 0 0 196.250 0.899 10 0 ACAERN C[C@@H]1OCC[C@]1(O)Cc1cnn(C)c1 134438068 343942901 /nfs/dbraw/zinc/94/29/01/343942901.db2.gz JDLJHIWCUIUMRM-WPRPVWTQSA-N 0 0 196.250 0.503 10 0 ACAERN C[C@@H]1OCC[C@]1(O)c1nccn1C 134440768 343942907 /nfs/dbraw/zinc/94/29/07/343942907.db2.gz XREDNMHAXXUPSP-IONNQARKSA-N 0 0 182.223 0.417 10 0 ACAERN CCn1ccnc1[C@@]1(O)CCO[C@H]1C 134440855 343942916 /nfs/dbraw/zinc/94/29/16/343942916.db2.gz KZSKFNBTKCWCHZ-WCBMZHEXSA-N 0 0 196.250 0.899 10 0 ACAERN CCc1nc([C@@]2(N)CCO[C@@H]2C)no1 134433152 343942953 /nfs/dbraw/zinc/94/29/53/343942953.db2.gz RNYLEQIQLUMFHH-HZGVNTEJSA-N 0 0 197.238 0.595 10 0 ACAERN Cc1nc([C@]2(N)CCO[C@H]2C)no1 134433078 343942956 /nfs/dbraw/zinc/94/29/56/343942956.db2.gz LMKWQAFFMFXGJB-XNCJUZBTSA-N 0 0 183.211 0.341 10 0 ACAERN CCn1ccnc1[C@]1(O)CCO[C@H]1C 134440834 343942962 /nfs/dbraw/zinc/94/29/62/343942962.db2.gz KZSKFNBTKCWCHZ-WPRPVWTQSA-N 0 0 196.250 0.899 10 0 ACAERN C[C@H]1OCC[C@@]1(O)c1cnccn1 134434352 343942966 /nfs/dbraw/zinc/94/29/66/343942966.db2.gz DJEIBCYOXDIMLN-APPZFPTMSA-N 0 0 180.207 0.473 10 0 ACAERN C[C@H]1OCC[C@]1(O)c1nccn1C 134440748 343942976 /nfs/dbraw/zinc/94/29/76/343942976.db2.gz XREDNMHAXXUPSP-VXNVDRBHSA-N 0 0 182.223 0.417 10 0 ACAERN C[C@@H]1OCC[C@]1(O)c1cnccn1 134434415 343942981 /nfs/dbraw/zinc/94/29/81/343942981.db2.gz DJEIBCYOXDIMLN-IONNQARKSA-N 0 0 180.207 0.473 10 0 ACAERN C[C@H]1OCC[C@]1(O)C1CCOCC1 134438322 343942986 /nfs/dbraw/zinc/94/29/86/343942986.db2.gz RXLNKBYUHHOZQJ-PSASIEDQSA-N 0 0 186.251 0.953 10 0 ACAERN CCn1ccnc1[C@]1(O)CCO[C@@H]1C 134440798 343942990 /nfs/dbraw/zinc/94/29/90/343942990.db2.gz KZSKFNBTKCWCHZ-SCZZXKLOSA-N 0 0 196.250 0.899 10 0 ACAERN C[C@H]1OCC[C@@]1(O)C1CCOCC1 134438279 343943008 /nfs/dbraw/zinc/94/30/08/343943008.db2.gz RXLNKBYUHHOZQJ-SCZZXKLOSA-N 0 0 186.251 0.953 10 0 ACAERN 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134461123 343943372 /nfs/dbraw/zinc/94/33/72/343943372.db2.gz CVWSCLNBIDWMMT-VXNVDRBHSA-N 0 0 199.250 0.570 10 0 ACAERN C[C@H]1OCC[C@@]1(CC(=O)[O-])[NH+](C)C 134457410 343943389 /nfs/dbraw/zinc/94/33/89/343943389.db2.gz ALQBDWLQIMXAJY-APPZFPTMSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H]1OCC[C@]1(CC(=O)[O-])[NH+](C)C 134457370 343943400 /nfs/dbraw/zinc/94/34/00/343943400.db2.gz ALQBDWLQIMXAJY-VXNVDRBHSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@@H]1CC(=O)NC1=O 134457120 343943410 /nfs/dbraw/zinc/94/34/10/343943410.db2.gz ISZAKSNFIFXKOD-XVMARJQXSA-N 0 0 183.207 0.074 10 0 ACAERN C[C@@H]1OCC[C@]1(CC(=O)[O-])[NH+](C)C 134457390 343943417 /nfs/dbraw/zinc/94/34/17/343943417.db2.gz ALQBDWLQIMXAJY-IONNQARKSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H]1OCC[C@@]1(O)c1cncnc1 134444736 343943427 /nfs/dbraw/zinc/94/34/27/343943427.db2.gz XBPPYBBTYPCCKI-APPZFPTMSA-N 0 0 180.207 0.473 10 0 ACAERN C[C@H]1OCC[C@]1(O)c1cccnc1N 134447051 343943432 /nfs/dbraw/zinc/94/34/32/343943432.db2.gz 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/nfs/dbraw/zinc/94/68/75/343946875.db2.gz XGJMAAUIBZZQRX-RNFRBKRXSA-N 0 0 173.212 0.910 10 0 ACAERN C[C@@H]1OCC[C@H]1N1CCC(=O)NC1=O 134603562 343946877 /nfs/dbraw/zinc/94/68/77/343946877.db2.gz DVPJAEMLTBPOGU-NKWVEPMBSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@@H]1OCC[C@@H]1n1cncc1CO 134602935 343946884 /nfs/dbraw/zinc/94/68/84/343946884.db2.gz DOLGWRVLBOEAAU-CBAPKCEASA-N 0 0 182.223 0.725 10 0 ACAERN C[C@H]1OCC[C@H]1n1cncc1CO 134602879 343946947 /nfs/dbraw/zinc/94/69/47/343946947.db2.gz DOLGWRVLBOEAAU-VXNVDRBHSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@H]1OCC[C@@H]1N1CCC(=O)NC1=O 134603583 343946958 /nfs/dbraw/zinc/94/69/58/343946958.db2.gz DVPJAEMLTBPOGU-RQJHMYQMSA-N 0 0 198.222 0.106 10 0 ACAERN CN(c1ccc(N)nc1)[C@@H]1CCOC1 134633421 343947333 /nfs/dbraw/zinc/94/73/33/343947333.db2.gz VCDUYFITYGGKNV-SECBINFHSA-N 0 0 193.250 0.889 10 0 ACAERN CN(C)c1nc2c(c(=O)[nH]1)CSC2 134636735 343947335 /nfs/dbraw/zinc/94/73/35/343947335.db2.gz QJTQFZPYBXDRMT-UHFFFAOYSA-N 0 0 197.263 0.583 10 0 ACAERN CN(c1ncncc1N)[C@@H]1CCOC1 134633004 343947343 /nfs/dbraw/zinc/94/73/43/343947343.db2.gz BQHDUCSIRBHXSJ-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@@H]1OCC[C@H]1N1CCCNC1=O 134612498 343947392 /nfs/dbraw/zinc/94/73/92/343947392.db2.gz DHFLJEZMHPUZMZ-JGVFFNPUSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1cc(N)ncn1 134608670 343947408 /nfs/dbraw/zinc/94/74/08/343947408.db2.gz ZSDLTIYAWGXQAE-RNFRBKRXSA-N 0 0 194.238 0.648 10 0 ACAERN CN(c1ncccc1N)[C@H]1CCOC1 134632555 343947413 /nfs/dbraw/zinc/94/74/13/343947413.db2.gz LVFOZYKLVQLGJW-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN C[C@@H]1OCC[C@H]1n1cnnc1CO 134612311 343947420 /nfs/dbraw/zinc/94/74/20/343947420.db2.gz WPOLQRNSWFXFBZ-NKWVEPMBSA-N 0 0 183.211 0.120 10 0 ACAERN CN(c1ncccc1N)[C@@H]1CCOC1 134632534 343947432 /nfs/dbraw/zinc/94/74/32/343947432.db2.gz LVFOZYKLVQLGJW-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1cc(N)ncn1 134608735 343947446 /nfs/dbraw/zinc/94/74/46/343947446.db2.gz ZSDLTIYAWGXQAE-BQBZGAKWSA-N 0 0 194.238 0.648 10 0 ACAERN CN(c1ccc(N)nc1)[C@H]1CCOC1 134633448 343947450 /nfs/dbraw/zinc/94/74/50/343947450.db2.gz VCDUYFITYGGKNV-VIFPVBQESA-N 0 0 193.250 0.889 10 0 ACAERN C[C@@H]1OCC[C@@H]1n1cnnc1CO 134612352 343947454 /nfs/dbraw/zinc/94/74/54/343947454.db2.gz WPOLQRNSWFXFBZ-BQBZGAKWSA-N 0 0 183.211 0.120 10 0 ACAERN CN(c1ncncc1N)[C@H]1CCOC1 134633032 343947466 /nfs/dbraw/zinc/94/74/66/343947466.db2.gz BQHDUCSIRBHXSJ-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@@H]1OCC[C@H]1Nc1cnc(N)cn1 134604600 343947469 /nfs/dbraw/zinc/94/74/69/343947469.db2.gz WWBJTAZWWITKSA-NKWVEPMBSA-N 0 0 194.238 0.648 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1cnc(N)cn1 134604640 343947476 /nfs/dbraw/zinc/94/74/76/343947476.db2.gz WWBJTAZWWITKSA-BQBZGAKWSA-N 0 0 194.238 0.648 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1cnc(N)cn1 134604574 343947538 /nfs/dbraw/zinc/94/75/38/343947538.db2.gz WWBJTAZWWITKSA-RNFRBKRXSA-N 0 0 194.238 0.648 10 0 ACAERN C[C@H]1OCC[C@@H]1n1cnnc1CO 134612336 343947542 /nfs/dbraw/zinc/94/75/42/343947542.db2.gz WPOLQRNSWFXFBZ-RQJHMYQMSA-N 0 0 183.211 0.120 10 0 ACAERN C[C@H]1OCC[C@@H]1N1CCCNC1=O 134612522 343947547 /nfs/dbraw/zinc/94/75/47/343947547.db2.gz DHFLJEZMHPUZMZ-SFYZADRCSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@H]1OCC[C@H]1Nc1cc(N)ncn1 134608690 343947550 /nfs/dbraw/zinc/94/75/50/343947550.db2.gz ZSDLTIYAWGXQAE-NKWVEPMBSA-N 0 0 194.238 0.648 10 0 ACAERN CC(C)(O)C[C@H]1CSC[C@H]1O 134674498 343948137 /nfs/dbraw/zinc/94/81/37/343948137.db2.gz GSXFIZJBYZQTQW-NKWVEPMBSA-N 0 0 176.281 0.871 10 0 ACAERN Cn1ccc(C[C@H]2CSC[C@H]2O)n1 134663327 343947866 /nfs/dbraw/zinc/94/78/66/343947866.db2.gz DYOGDENVUSYQSZ-IONNQARKSA-N 0 0 198.291 0.687 10 0 ACAERN CC(C)(O)C[C@@H]1CSC[C@@H]1O 134674433 343947882 /nfs/dbraw/zinc/94/78/82/343947882.db2.gz GSXFIZJBYZQTQW-RQJHMYQMSA-N 0 0 176.281 0.871 10 0 ACAERN Cn1cc(C[C@H]2CSC[C@@H]2O)cn1 134679267 343947914 /nfs/dbraw/zinc/94/79/14/343947914.db2.gz CSFHOFRYTPUSOI-IUCAKERBSA-N 0 0 198.291 0.687 10 0 ACAERN CCc1cccnc1CNC(N)=S 134659137 343947962 /nfs/dbraw/zinc/94/79/62/343947962.db2.gz BQLGIUCLZSRCOO-UHFFFAOYSA-N 0 0 195.291 0.977 10 0 ACAERN CC[C@H](O)C[C@H]1CSC[C@@H]1O 134662949 343947976 /nfs/dbraw/zinc/94/79/76/343947976.db2.gz XVYQIKHWIQMVPN-FXQIFTODSA-N 0 0 176.281 0.871 10 0 ACAERN Cn1ncnc1C[C@H]1CSC[C@H]1O 134673295 343948020 /nfs/dbraw/zinc/94/80/20/343948020.db2.gz MLKNBXFSJWLNIP-NKWVEPMBSA-N 0 0 199.279 0.082 10 0 ACAERN CC(C)(O)C[C@H]1CSC[C@@H]1O 134674453 343948045 /nfs/dbraw/zinc/94/80/45/343948045.db2.gz GSXFIZJBYZQTQW-BQBZGAKWSA-N 0 0 176.281 0.871 10 0 ACAERN Cn1cc(C[C@H]2CSC[C@H]2O)cn1 134679306 343948054 /nfs/dbraw/zinc/94/80/54/343948054.db2.gz CSFHOFRYTPUSOI-DTWKUNHWSA-N 0 0 198.291 0.687 10 0 ACAERN Cn1ncnc1C[C@@H]1CSC[C@H]1O 134673277 343948080 /nfs/dbraw/zinc/94/80/80/343948080.db2.gz MLKNBXFSJWLNIP-RNFRBKRXSA-N 0 0 199.279 0.082 10 0 ACAERN CC(C)(O)C[C@@H]1CSC[C@H]1O 134674478 343948087 /nfs/dbraw/zinc/94/80/87/343948087.db2.gz GSXFIZJBYZQTQW-RNFRBKRXSA-N 0 0 176.281 0.871 10 0 ACAERN Cn1cc(C[C@@H]2CSC[C@H]2O)cn1 134679288 343948090 /nfs/dbraw/zinc/94/80/90/343948090.db2.gz CSFHOFRYTPUSOI-RKDXNWHRSA-N 0 0 198.291 0.687 10 0 ACAERN Cn1ccc(C[C@H]2CSC[C@@H]2O)n1 134663284 343948096 /nfs/dbraw/zinc/94/80/96/343948096.db2.gz DYOGDENVUSYQSZ-CBAPKCEASA-N 0 0 198.291 0.687 10 0 ACAERN Cn1ncnc1C[C@H]1CSC[C@@H]1O 134673255 343948102 /nfs/dbraw/zinc/94/81/02/343948102.db2.gz MLKNBXFSJWLNIP-BQBZGAKWSA-N 0 0 199.279 0.082 10 0 ACAERN Cn1ccc(C[C@@H]2CSC[C@H]2O)n1 134663301 343948104 /nfs/dbraw/zinc/94/81/04/343948104.db2.gz DYOGDENVUSYQSZ-VXNVDRBHSA-N 0 0 198.291 0.687 10 0 ACAERN Cn1ncnc1C[C@@H]1CSC[C@@H]1O 134673233 343948140 /nfs/dbraw/zinc/94/81/40/343948140.db2.gz MLKNBXFSJWLNIP-RQJHMYQMSA-N 0 0 199.279 0.082 10 0 ACAERN Cn1cc(C[C@@H]2CSC[C@@H]2O)cn1 134679238 343948150 /nfs/dbraw/zinc/94/81/50/343948150.db2.gz CSFHOFRYTPUSOI-BDAKNGLRSA-N 0 0 198.291 0.687 10 0 ACAERN Cn1ccc(C[C@@H]2CSC[C@@H]2O)n1 134663264 343948164 /nfs/dbraw/zinc/94/81/64/343948164.db2.gz DYOGDENVUSYQSZ-APPZFPTMSA-N 0 0 198.291 0.687 10 0 ACAERN CCc1cccnc1CNC(N)=O 134659168 343948179 /nfs/dbraw/zinc/94/81/79/343948179.db2.gz WXSQVVHFVZFVTN-UHFFFAOYSA-N 0 0 179.223 0.812 10 0 ACAERN COCc1nc(N)c2c(n1)CSC2 134713751 343948490 /nfs/dbraw/zinc/94/84/90/343948490.db2.gz LOCCPBVBGMBBIJ-UHFFFAOYSA-N 0 0 197.263 0.952 10 0 ACAERN O=c1c2c(nc3[nH]cnn13)CSC2 134709868 343948375 /nfs/dbraw/zinc/94/83/75/343948375.db2.gz SEBUNVQXQXNEHJ-UHFFFAOYSA-N 0 0 194.219 0.164 10 0 ACAERN Cc1noc([C@@H]2CSCC2=O)n1 134757463 343949048 /nfs/dbraw/zinc/94/90/48/343949048.db2.gz RCASJWHUZKIKMX-RXMQYKEDSA-N 0 0 184.220 0.778 10 0 ACAERN COc1c(Cl)ncnc1NN 134723069 343949074 /nfs/dbraw/zinc/94/90/74/343949074.db2.gz XJGJGFGWJQWLBS-UHFFFAOYSA-N 0 0 174.591 0.424 10 0 ACAERN COc1c(Cl)nc[nH]c1=O 134725093 343949103 /nfs/dbraw/zinc/94/91/03/343949103.db2.gz OEEBVIOWPHWXEL-UHFFFAOYSA-N 0 0 160.560 0.844 10 0 ACAERN C[C@H]1OCC[C@@H]1N(C)S(C)(=O)=O 134793983 343949168 /nfs/dbraw/zinc/94/91/68/343949168.db2.gz ZQQMRXUMTHFNFN-RQJHMYQMSA-N 0 0 193.268 0.055 10 0 ACAERN C[C@@H]1OCC[C@@H]1N(C)S(C)(=O)=O 134794005 343949188 /nfs/dbraw/zinc/94/91/88/343949188.db2.gz ZQQMRXUMTHFNFN-BQBZGAKWSA-N 0 0 193.268 0.055 10 0 ACAERN Cc1noc([C@H]2CSCC2=O)n1 134757482 343949210 /nfs/dbraw/zinc/94/92/10/343949210.db2.gz RCASJWHUZKIKMX-YFKPBYRVSA-N 0 0 184.220 0.778 10 0 ACAERN COc1c(N)ncnc1N(C)C(C)C 134808862 343949480 /nfs/dbraw/zinc/94/94/80/343949480.db2.gz GDBKCCZEFWDRMW-UHFFFAOYSA-N 0 0 196.254 0.912 10 0 ACAERN CN(c1cnc(N)cn1)[C@@H]1CCOC1 134803732 343949565 /nfs/dbraw/zinc/94/95/65/343949565.db2.gz GRWMSNLZNBXJCW-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN COc1c(N)ncnc1NC1CC1 134811737 343949580 /nfs/dbraw/zinc/94/95/80/343949580.db2.gz GKZHPVLXUYQHFI-UHFFFAOYSA-N 0 0 180.211 0.642 10 0 ACAERN C[C@@H]1OCC[C@H]1N(C)c1n[nH]c(N)n1 134800519 343949592 /nfs/dbraw/zinc/94/95/92/343949592.db2.gz GZFNNMXTHAJVDT-NTSWFWBYSA-N 0 0 197.242 0.001 10 0 ACAERN C[C@@H]1OCC[C@@H]1N(C)c1n[nH]c(N)n1 134800559 343949648 /nfs/dbraw/zinc/94/96/48/343949648.db2.gz GZFNNMXTHAJVDT-WDSKDSINSA-N 0 0 197.242 0.001 10 0 ACAERN CNc1ncnc(NC)c1OC 134812197 343949651 /nfs/dbraw/zinc/94/96/51/343949651.db2.gz KMNHWEGLHYASOT-UHFFFAOYSA-N 0 0 168.200 0.569 10 0 ACAERN CCN(C)c1ncnc(N)c1OC 134819238 343949740 /nfs/dbraw/zinc/94/97/40/343949740.db2.gz LLWHOHHFZYONOI-UHFFFAOYSA-N 0 0 182.227 0.524 10 0 ACAERN COc1c(N)ncnc1NC(C)C 134811204 343949746 /nfs/dbraw/zinc/94/97/46/343949746.db2.gz FQNUNACEEIFQBV-UHFFFAOYSA-N 0 0 182.227 0.888 10 0 ACAERN CNc1ncnc(N)c1OC 134812165 343949790 /nfs/dbraw/zinc/94/97/90/343949790.db2.gz QDTYWWWXTNTKQV-UHFFFAOYSA-N 0 0 154.173 0.109 10 0 ACAERN CCCNc1ncnc(N)c1OC 134811090 343949828 /nfs/dbraw/zinc/94/98/28/343949828.db2.gz RPIABAUILIOQCI-UHFFFAOYSA-N 0 0 182.227 0.889 10 0 ACAERN CCN(C)c1ncnc(NC)c1OC 134819295 343949836 /nfs/dbraw/zinc/94/98/36/343949836.db2.gz XYKYCGYBEJCCEF-UHFFFAOYSA-N 0 0 196.254 0.983 10 0 ACAERN COc1c(N)ncnc1N(C)C 134810153 343949875 /nfs/dbraw/zinc/94/98/75/343949875.db2.gz JJDCWHCJEUXYTP-UHFFFAOYSA-N 0 0 168.200 0.133 10 0 ACAERN C[C@H]1OCC[C@@H]1N(C)c1n[nH]c(N)n1 134800541 343949919 /nfs/dbraw/zinc/94/99/19/343949919.db2.gz GZFNNMXTHAJVDT-RITPCOANSA-N 0 0 197.242 0.001 10 0 ACAERN CCNc1ncnc(N(C)C)c1OC 134810123 343949943 /nfs/dbraw/zinc/94/99/43/343949943.db2.gz CIPVKNYLZAKZCF-UHFFFAOYSA-N 0 0 196.254 0.983 10 0 ACAERN COc1c(N)ncnc1N(C)C1CC1 134819482 343949982 /nfs/dbraw/zinc/94/99/82/343949982.db2.gz BIPLXAAHTQXISG-UHFFFAOYSA-N 0 0 194.238 0.666 10 0 ACAERN CN(c1cnc(N)cn1)[C@H]1CCOC1 134803761 343950015 /nfs/dbraw/zinc/95/00/15/343950015.db2.gz GRWMSNLZNBXJCW-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN CC(C)c1nc(N)nc(=S)[nH]1 137331629 343984531 /nfs/dbraw/zinc/98/45/31/343984531.db2.gz NYXSGHPNPXIJGM-UHFFFAOYSA-N 0 0 170.241 0.866 10 0 ACAERN C[C@@H]([NH3+])c1cc(C(=O)[O-])n(C)c1 134878741 343950465 /nfs/dbraw/zinc/95/04/65/343950465.db2.gz IBEFQTFRXIFTLW-RXMQYKEDSA-N 0 0 168.196 0.743 10 0 ACAERN C[C@H]([NH3+])c1cc(C(=O)[O-])n(C)c1 134878762 343950506 /nfs/dbraw/zinc/95/05/06/343950506.db2.gz IBEFQTFRXIFTLW-YFKPBYRVSA-N 0 0 168.196 0.743 10 0 ACAERN CN1C(=O)N[C@H]2CCC[C@]2(C)C1=O 134916915 343950684 /nfs/dbraw/zinc/95/06/84/343950684.db2.gz REAKAWRTRQCWKZ-RCOVLWMOSA-N 0 0 182.223 0.727 10 0 ACAERN CN1C(=O)N[C@H]2CCC[C@@]2(C)C1=O 134916893 343950750 /nfs/dbraw/zinc/95/07/50/343950750.db2.gz REAKAWRTRQCWKZ-IMTBSYHQSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@]12CCC[C@H]1NC(=O)NC2=O 134917020 343950763 /nfs/dbraw/zinc/95/07/63/343950763.db2.gz WQHDTUIWGCCUJH-SVGQVSJJSA-N 0 0 168.196 0.385 10 0 ACAERN CN1C(=O)N[C@@H]2CCC[C@@]2(C)C1=O 134916934 343950800 /nfs/dbraw/zinc/95/08/00/343950800.db2.gz REAKAWRTRQCWKZ-HZGVNTEJSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@]12CCC[C@@H]1NC(=O)NC2=O 134916998 343950880 /nfs/dbraw/zinc/95/08/80/343950880.db2.gz WQHDTUIWGCCUJH-XNCJUZBTSA-N 0 0 168.196 0.385 10 0 ACAERN C[C@]12CCC[C@H]1NC(=O)NC2=O 134917043 343951072 /nfs/dbraw/zinc/95/10/72/343951072.db2.gz WQHDTUIWGCCUJH-XRGYYRRGSA-N 0 0 168.196 0.385 10 0 ACAERN C[C@@]12CCC[C@@H]1NC(=O)NC2=O 134916979 343951122 /nfs/dbraw/zinc/95/11/22/343951122.db2.gz WQHDTUIWGCCUJH-YLWLKBPMSA-N 0 0 168.196 0.385 10 0 ACAERN COc1c(N)ncnc1-n1cccn1 134928625 343951229 /nfs/dbraw/zinc/95/12/29/343951229.db2.gz FDKSOIJQTWBXFC-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN C[C@]1(C(=O)[N-]C#N)CCC[C@H]1[NH3+] 134943344 343951621 /nfs/dbraw/zinc/95/16/21/343951621.db2.gz LAYRIWWTYATJCB-SVRRBLITSA-N 0 0 167.212 0.101 10 0 ACAERN COc1c(N)ncnc1-n1ccnc1 134928839 343951691 /nfs/dbraw/zinc/95/16/91/343951691.db2.gz LVJJWOQSIPVNQO-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN CCNc1ncnc(OC)c1OC 134934906 343951764 /nfs/dbraw/zinc/95/17/64/343951764.db2.gz PPGBRBFNDMALJU-UHFFFAOYSA-N 0 0 183.211 0.926 10 0 ACAERN CCO[N-]C(=O)[C@]1(C)CCC[C@H]1[NH3+] 134941793 343951804 /nfs/dbraw/zinc/95/18/04/343951804.db2.gz ZZRWSPXIKGWVCR-VXNVDRBHSA-N 0 0 186.255 0.572 10 0 ACAERN CNc1ncnc(OC)c1OC 134934877 343951814 /nfs/dbraw/zinc/95/18/14/343951814.db2.gz UGBBYAXKMUVAGH-UHFFFAOYSA-N 0 0 169.184 0.536 10 0 ACAERN C[C@@]1(C(=O)[N-]C#N)CCC[C@@H]1[NH3+] 134943323 343951818 /nfs/dbraw/zinc/95/18/18/343951818.db2.gz LAYRIWWTYATJCB-POYBYMJQSA-N 0 0 167.212 0.101 10 0 ACAERN CCOc1ncnc(NC)c1OC 134934960 343951903 /nfs/dbraw/zinc/95/19/03/343951903.db2.gz KPUCEGPRKRELBP-UHFFFAOYSA-N 0 0 183.211 0.926 10 0 ACAERN COc1c(N)ncnc1OC1CCC1 134950181 343951905 /nfs/dbraw/zinc/95/19/05/343951905.db2.gz LEZYFRBUFCWQJJ-UHFFFAOYSA-N 0 0 195.222 0.999 10 0 ACAERN C[C@]1(C(=O)[N-]C#N)CCC[C@@H]1[NH3+] 134943303 343951959 /nfs/dbraw/zinc/95/19/59/343951959.db2.gz LAYRIWWTYATJCB-XPUUQOCRSA-N 0 0 167.212 0.101 10 0 ACAERN CCO[N-]C(=O)[C@@]1(C)CCC[C@H]1[NH3+] 134941809 343952056 /nfs/dbraw/zinc/95/20/56/343952056.db2.gz ZZRWSPXIKGWVCR-APPZFPTMSA-N 0 0 186.255 0.572 10 0 ACAERN CCO[N-]C(=O)[C@@]1(C)CCC[C@@H]1[NH3+] 134941770 343952088 /nfs/dbraw/zinc/95/20/88/343952088.db2.gz ZZRWSPXIKGWVCR-CBAPKCEASA-N 0 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/nfs/dbraw/zinc/98/18/19/343981819.db2.gz PRANGDVEJDGZJZ-UHFFFAOYSA-N 0 0 100.141 0.818 10 0 ACAERN CC[C@H]1CN(C(C)=O)CC[NH2+]1 136711638 343981895 /nfs/dbraw/zinc/98/18/95/343981895.db2.gz CAEZHDFTFCOXTC-QMMMGPOBSA-N 0 0 156.229 0.217 10 0 ACAERN CC[C@@](N)(C(N)=O)C(F)(F)F 136821512 343982401 /nfs/dbraw/zinc/98/24/01/343982401.db2.gz JMXRTLUQOSZCFI-SCSAIBSYSA-N 0 0 170.134 0.142 10 0 ACAERN CC[C@](N)(C(N)=O)C(F)(F)F 136821564 343982419 /nfs/dbraw/zinc/98/24/19/343982419.db2.gz JMXRTLUQOSZCFI-BYPYZUCNSA-N 0 0 170.134 0.142 10 0 ACAERN O=C1OC[C@H](c2ccccc2)C1=O 136951005 343982817 /nfs/dbraw/zinc/98/28/17/343982817.db2.gz WYGILTLZANOLBZ-MRVPVSSYSA-N 0 0 176.171 0.896 10 0 ACAERN CC(=O)[C@@H](O)[C@H](O)c1ccccc1 136954510 343982911 /nfs/dbraw/zinc/98/29/11/343982911.db2.gz RODBOKMERBRPJP-NXEZZACHSA-N 0 0 180.203 0.670 10 0 ACAERN CC(C)([NH3+])C(=O)[N-]OC1CCCC1 137014833 343983296 /nfs/dbraw/zinc/98/32/96/343983296.db2.gz SQRUNUKFVUDFLD-UHFFFAOYSA-N 0 0 186.255 0.714 10 0 ACAERN C1CCC(ONC2C[NH2+]C2)C1 136933667 343982974 /nfs/dbraw/zinc/98/29/74/343982974.db2.gz YPGHSSJPQVWTII-UHFFFAOYSA-N 0 0 156.229 0.422 10 0 ACAERN C[C@@H]([NH3+])C(=O)[N-]OC1CCCC1 137011610 343983297 /nfs/dbraw/zinc/98/32/97/343983297.db2.gz UKWNHXZLSYYYAZ-ZCFIWIBFSA-N 0 0 172.228 0.324 10 0 ACAERN O=C=Nc1nc(Cl)nc(N=C=O)n1 137089410 343983721 /nfs/dbraw/zinc/98/37/21/343983721.db2.gz IPYRLRRPULLOMI-UHFFFAOYSA-N 0 0 197.541 0.460 10 0 ACAERN COC(=O)c1ccc(NN)cn1 137049095 343983750 /nfs/dbraw/zinc/98/37/50/343983750.db2.gz LUYHXJMTGCIMBJ-UHFFFAOYSA-N 0 0 167.168 0.154 10 0 ACAERN C[C@H](CO)[C@@H](O)c1ccco1 137133965 343983852 /nfs/dbraw/zinc/98/38/52/343983852.db2.gz CLGSHDWHQHEAIC-HTRCEHHLSA-N 0 0 156.181 0.941 10 0 ACAERN CON1C(=O)/C(=C\N)c2ccccc21 137241537 343984127 /nfs/dbraw/zinc/98/41/27/343984127.db2.gz BJKZSDYFRNEROJ-VURMDHGXSA-N 0 0 190.202 0.894 10 0 ACAERN O=C(c1c[nH]cn1)N1CCSC1 137220961 343984085 /nfs/dbraw/zinc/98/40/85/343984085.db2.gz SAWANOHWQGAOEG-UHFFFAOYSA-N 0 0 183.236 0.556 10 0 ACAERN O=C1CCC[C@@H](O)CC1 137264029 343984115 /nfs/dbraw/zinc/98/41/15/343984115.db2.gz OQDFQJVNGGPWAI-ZCFIWIBFSA-N 0 0 128.171 0.881 10 0 ACAERN O=C1CCC[C@H](O)CC1 137263981 343984165 /nfs/dbraw/zinc/98/41/65/343984165.db2.gz OQDFQJVNGGPWAI-LURJTMIESA-N 0 0 128.171 0.881 10 0 ACAERN Cn1cnn(Cc2ccccc2)c1=O 137241197 343984204 /nfs/dbraw/zinc/98/42/04/343984204.db2.gz LOHDSLZRDOQCHV-UHFFFAOYSA-N 0 0 189.218 0.630 10 0 ACAERN CSCc1cc(=O)n2[nH]cnc2n1 137183504 343984214 /nfs/dbraw/zinc/98/42/14/343984214.db2.gz HKFBOPNGMYPCHH-UHFFFAOYSA-N 0 0 196.235 0.281 10 0 ACAERN CCCOC(=O)NOC 137208232 343984238 /nfs/dbraw/zinc/98/42/38/343984238.db2.gz SZNPJAGOFJACOJ-UHFFFAOYSA-N 0 0 133.147 0.684 10 0 ACAERN Nc1nc(CC2CC2)[nH]c(=S)n1 137324962 343984416 /nfs/dbraw/zinc/98/44/16/343984416.db2.gz PJFIATDHMAXETM-UHFFFAOYSA-N 0 0 182.252 0.695 10 0 ACAERN CCCOCC(=O)NC 137294579 343984425 /nfs/dbraw/zinc/98/44/25/343984425.db2.gz OSORDIVPVFBEII-UHFFFAOYSA-N 0 0 131.175 0.159 10 0 ACAERN C[C@H]1C[C@H]1c1nc(N)nc(=S)[nH]1 137330585 343984477 /nfs/dbraw/zinc/98/44/77/343984477.db2.gz VDDPCPPSOKSPTC-IUYQGCFVSA-N 0 0 182.252 0.866 10 0 ACAERN Nc1nc([C@H]2CCOC2)[nH]c(=S)n1 137333599 343984486 /nfs/dbraw/zinc/98/44/86/343984486.db2.gz HFMNFIRZXDFGLY-BYPYZUCNSA-N 0 0 198.251 0.246 10 0 ACAERN C[C@@H](C1CC1)n1ncc(C(N)=O)c1N 137321199 343984502 /nfs/dbraw/zinc/98/45/02/343984502.db2.gz YOCKXJKRJCRUIF-YFKPBYRVSA-N 0 0 194.238 0.535 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cnc[nH]1 137298385 343984517 /nfs/dbraw/zinc/98/45/17/343984517.db2.gz DDKMKPVDNOOHKI-RITPCOANSA-N 0 0 165.196 0.548 10 0 ACAERN C[C@H]1C[C@@H]1c1nc(N)nc(=S)[nH]1 137330458 343984536 /nfs/dbraw/zinc/98/45/36/343984536.db2.gz VDDPCPPSOKSPTC-IMJSIDKUSA-N 0 0 182.252 0.866 10 0 ACAERN CC(=O)NCCn1cc(Cl)cn1 137280657 343984558 /nfs/dbraw/zinc/98/45/58/343984558.db2.gz CWBAYAZLPVIELZ-UHFFFAOYSA-N 0 0 187.630 0.673 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cnc[nH]1 137298478 343984576 /nfs/dbraw/zinc/98/45/76/343984576.db2.gz DDKMKPVDNOOHKI-PHDIDXHHSA-N 0 0 165.196 0.548 10 0 ACAERN C=CC(=O)NOC(C)C 137315021 343984581 /nfs/dbraw/zinc/98/45/81/343984581.db2.gz WUMILNWHGCJGJN-UHFFFAOYSA-N 0 0 129.159 0.629 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cnc[nH]1 137298434 343984584 /nfs/dbraw/zinc/98/45/84/343984584.db2.gz DDKMKPVDNOOHKI-WDSKDSINSA-N 0 0 165.196 0.548 10 0 ACAERN C[C@@H]1C[C@H]1c1nc(N)nc(=S)[nH]1 137330524 343984593 /nfs/dbraw/zinc/98/45/93/343984593.db2.gz VDDPCPPSOKSPTC-QWWZWVQMSA-N 0 0 182.252 0.866 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(N)nc(=S)[nH]1 137330406 343984609 /nfs/dbraw/zinc/98/46/09/343984609.db2.gz VDDPCPPSOKSPTC-DMTCNVIQSA-N 0 0 182.252 0.866 10 0 ACAERN Nc1nc([C@@H]2CCOC2)[nH]c(=S)n1 137333530 343984665 /nfs/dbraw/zinc/98/46/65/343984665.db2.gz HFMNFIRZXDFGLY-SCSAIBSYSA-N 0 0 198.251 0.246 10 0 ACAERN C[C@H](C1CC1)n1ncc(C(N)=O)c1N 137321264 343984682 /nfs/dbraw/zinc/98/46/82/343984682.db2.gz YOCKXJKRJCRUIF-RXMQYKEDSA-N 0 0 194.238 0.535 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cnc[nH]1 137298505 343984706 /nfs/dbraw/zinc/98/47/06/343984706.db2.gz DDKMKPVDNOOHKI-NTSWFWBYSA-N 0 0 165.196 0.548 10 0 ACAERN Nc1nc(Cl)nc(-c2ccon2)n1 137371079 343984827 /nfs/dbraw/zinc/98/48/27/343984827.db2.gz UEQUQGMSTNCGPZ-UHFFFAOYSA-N 0 0 197.585 0.762 10 0 ACAERN Nc1nc(Cl)nc(-c2cn[nH]c2)n1 137369611 343984835 /nfs/dbraw/zinc/98/48/35/343984835.db2.gz RPNUMROJDYLXGW-UHFFFAOYSA-N 0 0 196.601 0.497 10 0 ACAERN CSCc1nc(N)nc(=S)[nH]1 137341078 343984843 /nfs/dbraw/zinc/98/48/43/343984843.db2.gz VBBKLTMKGJPOAB-UHFFFAOYSA-N 0 0 188.281 0.606 10 0 ACAERN Nc1nc(-c2cn[nH]c2)nc(=S)[nH]1 137341669 343985004 /nfs/dbraw/zinc/98/50/04/343985004.db2.gz NJVABFYFVXVTQB-UHFFFAOYSA-N 0 0 194.223 0.133 10 0 ACAERN Nc1nc(Cl)nc(-c2cc[nH]n2)n1 137374779 343985040 /nfs/dbraw/zinc/98/50/40/343985040.db2.gz PNSZQOXZPILSLS-UHFFFAOYSA-N 0 0 196.601 0.497 10 0 ACAERN Nc1nc(-c2ccon2)nc(=S)[nH]1 137342751 343985090 /nfs/dbraw/zinc/98/50/90/343985090.db2.gz UJCOKDRWFUGFNJ-UHFFFAOYSA-N 0 0 195.207 0.398 10 0 ACAERN Nc1nc(-c2cc[nH]n2)nc(=S)[nH]1 137345425 343985098 /nfs/dbraw/zinc/98/50/98/343985098.db2.gz URVHJQRFQKDCSK-UHFFFAOYSA-N 0 0 194.223 0.133 10 0 ACAERN CCOCc1nc(N)nc(Cl)n1 137351004 343985184 /nfs/dbraw/zinc/98/51/84/343985184.db2.gz KAYVAMRYIGWXDN-UHFFFAOYSA-N 0 0 188.618 0.644 10 0 ACAERN CSCc1nc(N)nc(Cl)n1 137368351 343985223 /nfs/dbraw/zinc/98/52/23/343985223.db2.gz SDVNFQNHQHFQDJ-UHFFFAOYSA-N 0 0 190.659 0.970 10 0 ACAERN C[C@@H]1CC(N)=[NH+]N1c1ccncc1 137410256 343985342 /nfs/dbraw/zinc/98/53/42/343985342.db2.gz FACXHKOCXKFUBF-SSDOTTSWSA-N 0 0 176.223 0.952 10 0 ACAERN C[C@@H]1CN(c2ccncc2)[NH+]=C1N 137422561 343985562 /nfs/dbraw/zinc/98/55/62/343985562.db2.gz RQVVJXYBVMGNOS-SSDOTTSWSA-N 0 0 176.223 0.810 10 0 ACAERN C[C@H]1CN(c2ccncc2)[NH+]=C1N 137422636 343985617 /nfs/dbraw/zinc/98/56/17/343985617.db2.gz RQVVJXYBVMGNOS-ZETCQYMHSA-N 0 0 176.223 0.810 10 0 ACAERN CC[C@@]1(CO)CCCO1 137470136 343985849 /nfs/dbraw/zinc/98/58/49/343985849.db2.gz XBKRKGSJYYOHMD-ZETCQYMHSA-N 0 0 130.187 0.938 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]([NH3+])C(=O)[O-] 137538216 343985858 /nfs/dbraw/zinc/98/58/58/343985858.db2.gz ZWBFDKKDVOKLPP-WISUUJSJSA-N 0 0 129.159 0.054 10 0 ACAERN C[C@H](O)C(=O)c1ncccn1 137500224 343985900 /nfs/dbraw/zinc/98/59/00/343985900.db2.gz VTZLFYHSIGMQFO-YFKPBYRVSA-N 0 0 152.153 0.040 10 0 ACAERN C[C@@H]1C[C@H]1[C@H]([NH3+])C(=O)[O-] 137538388 343986055 /nfs/dbraw/zinc/98/60/55/343986055.db2.gz ZWBFDKKDVOKLPP-WDCZJNDASA-N 0 0 129.159 0.054 10 0 ACAERN CC[C@]1(CO)CCCO1 137470067 343986061 /nfs/dbraw/zinc/98/60/61/343986061.db2.gz XBKRKGSJYYOHMD-SSDOTTSWSA-N 0 0 130.187 0.938 10 0 ACAERN Cn1nc(C(F)(F)F)sc1=N 137439471 343986105 /nfs/dbraw/zinc/98/61/05/343986105.db2.gz UWKIWOLHPWDZSZ-UHFFFAOYSA-N 0 0 183.158 0.980 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N2CCC[C@@H]12 137586848 343986254 /nfs/dbraw/zinc/98/62/54/343986254.db2.gz SGDJTXAHRAHLTO-RQJHMYQMSA-N 0 0 183.207 0.170 10 0 ACAERN COC[C@@H]1CCCNC1=O 137573018 343986284 /nfs/dbraw/zinc/98/62/84/343986284.db2.gz 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/nfs/dbraw/zinc/00/67/80/344006780.db2.gz ZTGVDPSECAMADP-IUCAKERBSA-N 0 0 182.267 0.954 10 0 ACAERN COCc1nc(C(=O)OC)co1 141553110 344006804 /nfs/dbraw/zinc/00/68/04/344006804.db2.gz GOFZILVDXATCAB-UHFFFAOYSA-N 0 0 171.152 0.608 10 0 ACAERN C[C@@H]1CCC[C@@H](N2CNCC2=O)C1 141608256 344006807 /nfs/dbraw/zinc/00/68/07/344006807.db2.gz ZTGVDPSECAMADP-RKDXNWHRSA-N 0 0 182.267 0.954 10 0 ACAERN CO[C@H]1CCC[C@H](OC)N1C(C)=O 141557440 344006898 /nfs/dbraw/zinc/00/68/98/344006898.db2.gz IJEHMUDMMZMUCG-IUCAKERBSA-N 0 0 187.239 0.964 10 0 ACAERN C[C@H]1CCC[C@@H](N2CNCC2=O)C1 141608446 344006981 /nfs/dbraw/zinc/00/69/81/344006981.db2.gz ZTGVDPSECAMADP-DTWKUNHWSA-N 0 0 182.267 0.954 10 0 ACAERN CCN(C(C)=O)[C@@H]1CC[N@H+](C)C1 141670086 344007134 /nfs/dbraw/zinc/00/71/34/344007134.db2.gz AZHVOVZNUMJMKZ-SECBINFHSA-N 0 0 170.256 0.559 10 0 ACAERN CC[C@H]1NCN([C@@H](C)C2CC2)C1=O 141678415 344007152 /nfs/dbraw/zinc/00/71/52/344007152.db2.gz WVRVGPORMRKALI-IONNQARKSA-N 0 0 182.267 0.953 10 0 ACAERN 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/nfs/dbraw/zinc/00/76/68/344007668.db2.gz CQIWUUIQVDIFNS-UHFFFAOYSA-N 0 0 187.630 0.559 10 0 ACAERN CC[C@@H](CO)C1(C)OCCO1 141720695 344007721 /nfs/dbraw/zinc/00/77/21/344007721.db2.gz MWEHUBNWYSFXSI-ZETCQYMHSA-N 0 0 160.213 0.768 10 0 ACAERN CC(=O)OC[C@@H](C)[C@@H](O)[C@@H](C)CO 141745857 344007780 /nfs/dbraw/zinc/00/77/80/344007780.db2.gz OTUFTIZNZUFIKV-OOZYFLPDSA-N 0 0 190.239 0.175 10 0 ACAERN C[C@H](C1CC1)N1CNC2(CC2)C1=O 141724232 344007792 /nfs/dbraw/zinc/00/77/92/344007792.db2.gz OTJPQNCWYUHOML-SSDOTTSWSA-N 0 0 180.251 0.707 10 0 ACAERN CN1CCN(Cc2cncs2)CC1 141763134 344007873 /nfs/dbraw/zinc/00/78/73/344007873.db2.gz MLBZDUCFIXGRNU-UHFFFAOYSA-N 0 0 197.307 0.891 10 0 ACAERN C[C@@H](C1CC1)N1CNCC1=O 141736526 344007926 /nfs/dbraw/zinc/00/79/26/344007926.db2.gz ZVMPJRDAVWJZBE-LURJTMIESA-N 0 0 154.213 0.174 10 0 ACAERN C[C@H](C1CC1)N1CNCC1=O 141736731 344007929 /nfs/dbraw/zinc/00/79/29/344007929.db2.gz ZVMPJRDAVWJZBE-ZCFIWIBFSA-N 0 0 154.213 0.174 10 0 ACAERN 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/nfs/dbraw/zinc/01/23/44/344012344.db2.gz VCIDLMKHXXDOSP-UHFFFAOYSA-N 0 0 168.131 0.272 10 0 ACAERN C/C=C(\Cl)C(N)=O 142411659 344012471 /nfs/dbraw/zinc/01/24/71/344012471.db2.gz IISYASWCXGQAKL-IHWYPQMZSA-N 0 0 119.551 0.614 10 0 ACAERN CNc1ncc(C(N)=O)s1 142526848 344012911 /nfs/dbraw/zinc/01/29/11/344012911.db2.gz IWOZCIPAARHROL-UHFFFAOYSA-N 0 0 157.198 0.284 10 0 ACAERN CC(C)(C)OC(=O)[C@@H](C(N)=O)C1CC1 142483872 344012945 /nfs/dbraw/zinc/01/29/45/344012945.db2.gz OSCRKIZXLBMGSG-SSDOTTSWSA-N 0 0 199.250 0.840 10 0 ACAERN CC(=O)Nc1cc2n(n1)CCCC2=O 142531664 344012949 /nfs/dbraw/zinc/01/29/49/344012949.db2.gz HYZPEYJQEXVKAJ-UHFFFAOYSA-N 0 0 193.206 0.818 10 0 ACAERN NC(=O)c1c(C2CC2)ccn1N 142492455 344012997 /nfs/dbraw/zinc/01/29/97/344012997.db2.gz JXHCYMOOXWKFQW-UHFFFAOYSA-N 0 0 165.196 0.178 10 0 ACAERN O=C1C[S@](=O)c2ncccc2N1 142527961 344013000 /nfs/dbraw/zinc/01/30/00/344013000.db2.gz HVVYGAHBVDBXMH-GFCCVEGCSA-N 0 0 182.204 0.141 10 0 ACAERN O=C1C[S@@](=O)c2ncccc2N1 142527788 344013007 /nfs/dbraw/zinc/01/30/07/344013007.db2.gz HVVYGAHBVDBXMH-LBPRGKRZSA-N 0 0 182.204 0.141 10 0 ACAERN Cc1cc(F)c(N)cc1C(N)=O 142529480 344013018 /nfs/dbraw/zinc/01/30/18/344013018.db2.gz DAYZXNPDSFJASA-UHFFFAOYSA-N 0 0 168.171 0.815 10 0 ACAERN NC(=O)Oc1cccc(N)c1 142500551 344013045 /nfs/dbraw/zinc/01/30/45/344013045.db2.gz UBMONMNZSGNXMV-UHFFFAOYSA-N 0 0 152.153 0.726 10 0 ACAERN CC(C)(C)OC(=O)[C@H](C(N)=O)C1CC1 142483680 344013062 /nfs/dbraw/zinc/01/30/62/344013062.db2.gz OSCRKIZXLBMGSG-ZETCQYMHSA-N 0 0 199.250 0.840 10 0 ACAERN Nc1cc2n(n1)CCCC2=O 142568830 344013370 /nfs/dbraw/zinc/01/33/70/344013370.db2.gz UPMTYKJNKDDKCS-UHFFFAOYSA-N 0 0 151.169 0.442 10 0 ACAERN CC(C)(C)CN1CCNC(=O)C1 142555294 344013484 /nfs/dbraw/zinc/01/34/84/344013484.db2.gz PKTNTFGDQROTJG-UHFFFAOYSA-N 0 0 170.256 0.464 10 0 ACAERN CC(=O)N(C)C(C)(C)CCO 142660194 344013740 /nfs/dbraw/zinc/01/37/40/344013740.db2.gz SFVGMAKEUPMLLI-UHFFFAOYSA-N 0 0 159.229 0.626 10 0 ACAERN CN(C)c1ccc(-n2nnnn2)cc1 142637950 344013751 /nfs/dbraw/zinc/01/37/51/344013751.db2.gz OICBARXSRMXZPL-UHFFFAOYSA-N 0 0 190.210 0.123 10 0 ACAERN CC(C)(C)CN1CNCC1=O 142696795 344013856 /nfs/dbraw/zinc/01/38/56/344013856.db2.gz XPLGHSPMKKAKFV-UHFFFAOYSA-N 0 0 156.229 0.422 10 0 ACAERN COc1cc(F)c(N)cc1N 142690258 344013883 /nfs/dbraw/zinc/01/38/83/344013883.db2.gz FHMRBHUFVMEPCI-UHFFFAOYSA-N 0 0 156.160 0.999 10 0 ACAERN O=Cc1c2[nH]cccc-2ncc1=O 142633749 344013916 /nfs/dbraw/zinc/01/39/16/344013916.db2.gz WTBKRHPBIJVGJB-UHFFFAOYSA-N 0 0 174.159 0.687 10 0 ACAERN CC(C)(C)CNC(=O)NCCO 142639600 344013943 /nfs/dbraw/zinc/01/39/43/344013943.db2.gz VTNDQTPICNRTHO-UHFFFAOYSA-N 0 0 174.244 0.324 10 0 ACAERN CC(C)(C)CN1CNC2(CC2)C1=O 142685352 344013981 /nfs/dbraw/zinc/01/39/81/344013981.db2.gz NWKXFIOUMCNVOU-UHFFFAOYSA-N 0 0 182.267 0.954 10 0 ACAERN NC(=O)c1cccc2c1NC(=O)CC2 142663152 344014055 /nfs/dbraw/zinc/01/40/55/344014055.db2.gz SSXAMJZBGBDAPX-UHFFFAOYSA-N 0 0 190.202 0.670 10 0 ACAERN COc1cc2ccncc2[nH]c1=O 142733185 344014127 /nfs/dbraw/zinc/01/41/27/344014127.db2.gz VDFFRRNXYDXUIL-UHFFFAOYSA-N 0 0 176.175 0.932 10 0 ACAERN CC(C)Cc1cncc(=O)[nH]1 142728295 344014130 /nfs/dbraw/zinc/01/41/30/344014130.db2.gz IKYWICGUKATSTF-UHFFFAOYSA-N 0 0 152.197 0.968 10 0 ACAERN CNc1ccc2c(n1)CC[NH2+]C2 142725435 344014145 /nfs/dbraw/zinc/01/41/45/344014145.db2.gz GFTINWSUZXFYKT-UHFFFAOYSA-N 0 0 163.224 0.769 10 0 ACAERN C[C@H]1NCC(=O)N1CC(C)(C)C 142761334 344014195 /nfs/dbraw/zinc/01/41/95/344014195.db2.gz OQRLGBYUEDDQEG-ZETCQYMHSA-N 0 0 170.256 0.810 10 0 ACAERN CCn1ncnc1C(=O)OC 142757113 344014225 /nfs/dbraw/zinc/01/42/25/344014225.db2.gz UFOTYPRSTHOZHP-UHFFFAOYSA-N 0 0 155.157 0.085 10 0 ACAERN Cc1cnn(C)c1-c1c[nH]nc1N 142749374 344014227 /nfs/dbraw/zinc/01/42/27/344014227.db2.gz JPFHZUDYTYQDEL-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN C[C@@H]1NCC(=O)N1CC(C)(C)C 142761134 344014312 /nfs/dbraw/zinc/01/43/12/344014312.db2.gz OQRLGBYUEDDQEG-SSDOTTSWSA-N 0 0 170.256 0.810 10 0 ACAERN COc1cc(N)c(N)c(N)c1 142712577 344014342 /nfs/dbraw/zinc/01/43/42/344014342.db2.gz HHSOTJHMTWZCNK-UHFFFAOYSA-N 0 0 153.185 0.442 10 0 ACAERN NC(=O)Cc1ccc2c(c1)NCC2 142716832 344014454 /nfs/dbraw/zinc/01/44/54/344014454.db2.gz LCJMSXYKYNHBMW-UHFFFAOYSA-N 0 0 176.219 0.682 10 0 ACAERN CC(C)(NC(=O)[C@H]1CC1(C)C)C(N)=O 142792742 344014587 /nfs/dbraw/zinc/01/45/87/344014587.db2.gz AYLAOVAGFVMESZ-ZCFIWIBFSA-N 0 0 198.266 0.413 10 0 ACAERN CNC(=O)C1(C)COC(C)(C)OC1 142765496 344014599 /nfs/dbraw/zinc/01/45/99/344014599.db2.gz FRNCIYCHMFOXSS-UHFFFAOYSA-N 0 0 187.239 0.522 10 0 ACAERN C[C@H](NCC#N)C(=O)OC(C)(C)C 142800950 344014600 /nfs/dbraw/zinc/01/46/00/344014600.db2.gz MYRGQGIOUYRJFT-ZETCQYMHSA-N 0 0 184.239 0.830 10 0 ACAERN CN(CC#N)C(=O)[C@H]1CCC[N@@H+]1C 142808573 344014642 /nfs/dbraw/zinc/01/46/42/344014642.db2.gz BZBLJAWXZZNPOX-MRVPVSSYSA-N 0 0 181.239 0.063 10 0 ACAERN OCc1nccn1C(F)(F)F 142763822 344014707 /nfs/dbraw/zinc/01/47/07/344014707.db2.gz NPPDBVUBJJUPAU-UHFFFAOYSA-N 0 0 166.102 0.852 10 0 ACAERN CC(=O)N(C)c1ccncn1 142805108 344014920 /nfs/dbraw/zinc/01/49/20/344014920.db2.gz WLFKBIARWXTJPT-UHFFFAOYSA-N 0 0 151.169 0.459 10 0 ACAERN Cc1c[nH]nc1-c1c[nH]nc1N 142777210 344014925 /nfs/dbraw/zinc/01/49/25/344014925.db2.gz XMLOXKJMXSDMKD-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN Cc1ccc2c(c1)[C@H]([NH3+])[C@@H](O)C2 142845020 344015130 /nfs/dbraw/zinc/01/51/30/344015130.db2.gz HGLREDKMCLGIIL-UWVGGRQHSA-N 0 0 163.220 0.912 10 0 ACAERN Nc1n[nH]cc1-c1cc[nH]n1 142824842 344015171 /nfs/dbraw/zinc/01/51/71/344015171.db2.gz UQCXOAJOYYIWAY-UHFFFAOYSA-N 0 0 149.157 0.382 10 0 ACAERN CN(N)c1cc(Cl)ncn1 142829247 344015177 /nfs/dbraw/zinc/01/51/77/344015177.db2.gz JQUVZLBIBRKQJT-UHFFFAOYSA-N 0 0 158.592 0.440 10 0 ACAERN CCc1nc2c[nH]nc2c(=O)[nH]1 142858851 344015196 /nfs/dbraw/zinc/01/51/96/344015196.db2.gz ZDWCYXPQKQCCGL-UHFFFAOYSA-N 0 0 164.168 0.209 10 0 ACAERN Cn1ccc(-c2c[nH]nc2N)n1 142834412 344015232 /nfs/dbraw/zinc/01/52/32/344015232.db2.gz JGKSWYBUADRCFB-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN CCCNc1ccc(N)nn1 142830075 344015239 /nfs/dbraw/zinc/01/52/39/344015239.db2.gz DVSDPPCTHBQQDG-UHFFFAOYSA-N 0 0 152.201 0.881 10 0 ACAERN CCc1cc(N)c(=O)[nH]c1CO 142837328 344015324 /nfs/dbraw/zinc/01/53/24/344015324.db2.gz SZHKHOCJFGFDRE-UHFFFAOYSA-N 0 0 168.196 0.012 10 0 ACAERN O=c1[nH]cc(CO)cc1F 142871454 344015406 /nfs/dbraw/zinc/01/54/06/344015406.db2.gz VJFSRMFVNLFQGG-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN CC[C@@H](C)CC(=O)NC(N)=O 142937988 344015772 /nfs/dbraw/zinc/01/57/72/344015772.db2.gz NEDVIWFWVIXRDI-RXMQYKEDSA-N 0 0 158.201 0.618 10 0 ACAERN CCn1nccc1-c1c[nH]nc1N 142916039 344015913 /nfs/dbraw/zinc/01/59/13/344015913.db2.gz RVTVYCAOMWQFKB-UHFFFAOYSA-N 0 0 177.211 0.875 10 0 ACAERN C[C@@H]1Cc2[nH]c(=O)ccc2C1=O 142943999 344015926 /nfs/dbraw/zinc/01/59/26/344015926.db2.gz CVAUCMRFEZBNSK-RXMQYKEDSA-N 0 0 163.176 0.750 10 0 ACAERN C[C@H]1Cc2[nH]c(=O)ccc2C1=O 142944180 344015930 /nfs/dbraw/zinc/01/59/30/344015930.db2.gz CVAUCMRFEZBNSK-YFKPBYRVSA-N 0 0 163.176 0.750 10 0 ACAERN CC(=O)Nc1ccc(O)cc1N 143022401 344016066 /nfs/dbraw/zinc/01/60/66/344016066.db2.gz QSFRZMKFIHSITE-UHFFFAOYSA-N 0 0 166.180 0.933 10 0 ACAERN COC(OC)[C@H]1CCC(=O)O1 142988890 344016094 /nfs/dbraw/zinc/01/60/94/344016094.db2.gz AFRKGNZOWFVIGS-RXMQYKEDSA-N 0 0 160.169 0.311 10 0 ACAERN CON(C)C(=O)c1cc[nH]c1 143016505 344016112 /nfs/dbraw/zinc/01/61/12/344016112.db2.gz DQPJSVPVCONVOT-UHFFFAOYSA-N 0 0 154.169 0.648 10 0 ACAERN COC(=O)C=C(C)NC1CC1 142974942 344016120 /nfs/dbraw/zinc/01/61/20/344016120.db2.gz IYUHGAHTJSJCRD-WAYWQWQTSA-N 0 0 155.197 0.815 10 0 ACAERN Cc1cnoc1-c1c[nH]nc1N 143018953 344016229 /nfs/dbraw/zinc/01/62/29/344016229.db2.gz WDZOMWAMEUFJGL-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN NC(=O)[C@@H]1CCC[C@H]2C[C@H]21 143027404 344016243 /nfs/dbraw/zinc/01/62/43/344016243.db2.gz STLYZFYYXLIHOH-RRKCRQDMSA-N 0 0 139.198 0.908 10 0 ACAERN CC(=O)[C@H](C)n1ccnn1 142969005 344016266 /nfs/dbraw/zinc/01/62/66/344016266.db2.gz CXASUJDAUIOQFB-YFKPBYRVSA-N 0 0 139.158 0.428 10 0 ACAERN Cc1nc(Br)c(CO)[nH]1 142958940 344016297 /nfs/dbraw/zinc/01/62/97/344016297.db2.gz RFNWWGZVGMIOCQ-UHFFFAOYSA-N 0 0 191.028 0.973 10 0 in-vitro ACAERN CC(=O)[C@@H](C)n1ccnn1 142968777 344016344 /nfs/dbraw/zinc/01/63/44/344016344.db2.gz CXASUJDAUIOQFB-RXMQYKEDSA-N 0 0 139.158 0.428 10 0 ACAERN NC(=O)C[C@H](O)c1ccc(F)cc1 142970735 344016397 /nfs/dbraw/zinc/01/63/97/344016397.db2.gz WHQRFPYZVXOQGN-QMMMGPOBSA-N 0 0 183.182 0.735 10 0 ACAERN COC(=O)C[C@@H](O)c1ccccn1 142982172 344016416 /nfs/dbraw/zinc/01/64/16/344016416.db2.gz JLNAUMLEVRGXAK-MRVPVSSYSA-N 0 0 181.191 0.678 10 0 ACAERN CCN(C#N)C1CC1 143110807 344016539 /nfs/dbraw/zinc/01/65/39/344016539.db2.gz GNUWXLBIDBLZSI-UHFFFAOYSA-N 0 0 110.160 0.952 10 0 ACAERN Nc1cccc(CCCO)n1 143061289 344016567 /nfs/dbraw/zinc/01/65/67/344016567.db2.gz ACZQFIJAGPARBC-UHFFFAOYSA-N 0 0 152.197 0.589 10 0 ACAERN O[C@H]1CCO[C@H]2OCC[C@@H]12 143041597 344016578 /nfs/dbraw/zinc/01/65/78/344016578.db2.gz WNEIYKXYAJHJJU-LYFYHCNISA-N 0 0 144.170 0.130 10 0 ACAERN C=C=CN1CCCC1=O 143108402 344016777 /nfs/dbraw/zinc/01/67/77/344016777.db2.gz FZTSFGOPSSORDI-UHFFFAOYSA-N 0 0 123.155 0.907 10 0 ACAERN Cc1cc(-c2c[nH]nc2N)on1 143107813 344016805 /nfs/dbraw/zinc/01/68/05/344016805.db2.gz ZNVSLCSWDSORJV-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN COCc1csc(CO)n1 143072332 344016885 /nfs/dbraw/zinc/01/68/85/344016885.db2.gz STCGEEUFDCMUNP-UHFFFAOYSA-N 0 0 159.210 0.782 10 0 ACAERN O=c1[nH]c2cnccc2n1C1COC1 143163583 344017175 /nfs/dbraw/zinc/01/71/75/344017175.db2.gz LUNFSYMUZHCYNV-UHFFFAOYSA-N 0 0 191.190 0.296 10 0 ACAERN CC1(C)C=[N+]([O-])C(C)(C)C=[N+]1[O-] 143136898 344017178 /nfs/dbraw/zinc/01/71/78/344017178.db2.gz IVXGQQZXCAXEPX-UHFFFAOYSA-N 0 0 172.228 0.502 10 0 ACAERN C[C@@H]1NCC(=O)N1C[C@@H]1CCCCO1 143157873 344017213 /nfs/dbraw/zinc/01/72/13/344017213.db2.gz NVTTVBBGWPSEEZ-BDAKNGLRSA-N 0 0 198.266 0.333 10 0 ACAERN Cc1c[n+]([O-])n(-c2ccc(F)cc2)n1 143181835 344017222 /nfs/dbraw/zinc/01/72/22/344017222.db2.gz KVRBPSGBXKTZRF-UHFFFAOYSA-N 0 0 193.181 0.953 10 0 ACAERN C[C@@H]1NCC(=O)N1C[C@H]1CCCCO1 143158274 344017258 /nfs/dbraw/zinc/01/72/58/344017258.db2.gz NVTTVBBGWPSEEZ-RKDXNWHRSA-N 0 0 198.266 0.333 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@H]1CCCCO1 143158501 344017272 /nfs/dbraw/zinc/01/72/72/344017272.db2.gz NVTTVBBGWPSEEZ-DTWKUNHWSA-N 0 0 198.266 0.333 10 0 ACAERN CCCOC(=O)Nc1cn(C)nn1 143164287 344017285 /nfs/dbraw/zinc/01/72/85/344017285.db2.gz VVQHOOZQGMSTFJ-UHFFFAOYSA-N 0 0 184.199 0.774 10 0 ACAERN c1cnc(-c2cncnc2)nc1 143199187 344017299 /nfs/dbraw/zinc/01/72/99/344017299.db2.gz YLKHVKXTIXZXRI-UHFFFAOYSA-N 0 0 158.164 0.934 10 0 ACAERN OCc1ccc(N2CCOCC2)cn1 143175452 344017317 /nfs/dbraw/zinc/01/73/17/344017317.db2.gz PTHQIRXRDLFCAK-UHFFFAOYSA-N 0 0 194.234 0.411 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@@H]1CCCCO1 143158076 344017410 /nfs/dbraw/zinc/01/74/10/344017410.db2.gz NVTTVBBGWPSEEZ-IUCAKERBSA-N 0 0 198.266 0.333 10 0 ACAERN Cc1nccnc1F 143155996 344017412 /nfs/dbraw/zinc/01/74/12/344017412.db2.gz AEKHOJOXEWKHCD-UHFFFAOYSA-N 0 0 112.107 0.924 10 0 ACAERN CCC(C)(C)NC(=O)C(C)=O 143136783 344017427 /nfs/dbraw/zinc/01/74/27/344017427.db2.gz ZMRHSLCGPCZLRU-UHFFFAOYSA-N 0 0 157.213 0.880 10 0 ACAERN CC[C@H](C)COC(=O)[C@@H](C)O 143231310 344017708 /nfs/dbraw/zinc/01/77/08/344017708.db2.gz ISCCFNAFOJQZBL-NKWVEPMBSA-N 0 0 160.213 0.957 10 0 ACAERN ONC1CSC1 143210601 344017739 /nfs/dbraw/zinc/01/77/39/344017739.db2.gz IMEJAORHQWEMEY-UHFFFAOYSA-N 0 0 105.162 0.081 10 0 ACAERN COC(=O)[C@@](O)(CO)c1ccccc1 143217423 344017798 /nfs/dbraw/zinc/01/77/98/344017798.db2.gz SRWXZRLZWXPGDM-SNVBAGLBSA-N 0 0 196.202 0.040 10 0 ACAERN NC(=O)c1nc2ccccn2c1F 143240003 344017979 /nfs/dbraw/zinc/01/79/79/344017979.db2.gz UKFGUKMUUSHYTH-UHFFFAOYSA-N 0 0 179.154 0.572 10 0 ACAERN CC[C@H](C)COC(=O)[C@H](C)O 143231669 344017817 /nfs/dbraw/zinc/01/78/17/344017817.db2.gz ISCCFNAFOJQZBL-BQBZGAKWSA-N 0 0 160.213 0.957 10 0 ACAERN CCC[C@@H](C)n1c([O-])cc(=O)[nH]c1=O 143237604 344017826 /nfs/dbraw/zinc/01/78/26/344017826.db2.gz LAFYWZDWPASZFT-ZCFIWIBFSA-N 0 0 198.222 0.644 10 0 ACAERN CCC[C@H](C)n1c([O-])cc(=O)[nH]c1=O 143237818 344017884 /nfs/dbraw/zinc/01/78/84/344017884.db2.gz LAFYWZDWPASZFT-LURJTMIESA-N 0 0 198.222 0.644 10 0 ACAERN COC(=O)[C@](O)(CO)c1ccccc1 143217638 344017897 /nfs/dbraw/zinc/01/78/97/344017897.db2.gz SRWXZRLZWXPGDM-JTQLQIEISA-N 0 0 196.202 0.040 10 0 ACAERN Nc1ccc2c(=O)[nH]ncc2c1 143245935 344017901 /nfs/dbraw/zinc/01/79/01/344017901.db2.gz IGDGFTNWIMVLBL-UHFFFAOYSA-N 0 0 161.164 0.505 10 0 ACAERN CC[C@@H](C)COC(=O)[C@@H](C)O 143231114 344017974 /nfs/dbraw/zinc/01/79/74/344017974.db2.gz ISCCFNAFOJQZBL-RNFRBKRXSA-N 0 0 160.213 0.957 10 0 ACAERN Cc1ccc(CC(N)=O)cc1O 143252639 344018010 /nfs/dbraw/zinc/01/80/10/344018010.db2.gz CMLTZPUJLPAIJN-UHFFFAOYSA-N 0 0 165.192 0.728 10 0 ACAERN CC(C)C(=O)[C@@H](O)C1CC1 143323857 344018094 /nfs/dbraw/zinc/01/80/94/344018094.db2.gz UEKVVCPUSAZAAG-QMMMGPOBSA-N 0 0 142.198 0.982 10 0 ACAERN NNC[C@H]1CCc2ccccc2O1 143351104 344018110 /nfs/dbraw/zinc/01/81/10/344018110.db2.gz RBSKQURDUJBYPD-SECBINFHSA-N 0 0 178.235 0.844 10 0 ACAERN CCOC(=O)C(O)(CF)CF 143332156 344018178 /nfs/dbraw/zinc/01/81/78/344018178.db2.gz VTFBGRFKXXTNKD-UHFFFAOYSA-N 0 0 168.139 0.220 10 0 ACAERN CC(C)C(=O)[C@H](O)C1CC1 143324041 344018205 /nfs/dbraw/zinc/01/82/05/344018205.db2.gz UEKVVCPUSAZAAG-MRVPVSSYSA-N 0 0 142.198 0.982 10 0 ACAERN OC[C@@H]1CC(Cl)=NO1 143295545 344018209 /nfs/dbraw/zinc/01/82/09/344018209.db2.gz QSZPTCDHGPHLKQ-VKHMYHEASA-N 0 0 135.550 0.320 10 0 ACAERN CCOC(=O)c1nc([C@@H](C)O)no1 143321357 344018225 /nfs/dbraw/zinc/01/82/25/344018225.db2.gz ZBVPYBVGDNAWJM-SCSAIBSYSA-N 0 0 186.167 0.300 10 0 ACAERN OC[C@H]1CC(Cl)=NO1 143295316 344018305 /nfs/dbraw/zinc/01/83/05/344018305.db2.gz QSZPTCDHGPHLKQ-GSVOUGTGSA-N 0 0 135.550 0.320 10 0 ACAERN C[C@@H]1CO[C@@H]2C[C@H](O)C[C@H]12 143293542 344018364 /nfs/dbraw/zinc/01/83/64/344018364.db2.gz WAKZOROUYJVEAB-WCTZXXKLSA-N 0 0 142.198 0.792 10 0 ACAERN CC(C)c1nc(N(C)C)cc(=O)[nH]1 143309100 344018399 /nfs/dbraw/zinc/01/83/99/344018399.db2.gz DIXUHCZBMJUQPU-UHFFFAOYSA-N 0 0 181.239 0.959 10 0 ACAERN COc1cc(CCC(N)=O)ccc1O 143325211 344018420 /nfs/dbraw/zinc/01/84/20/344018420.db2.gz PCEBPEYJBYEAJP-UHFFFAOYSA-N 0 0 195.218 0.819 10 0 ACAERN NNC[C@@H]1CCc2ccccc2O1 143350878 344018424 /nfs/dbraw/zinc/01/84/24/344018424.db2.gz RBSKQURDUJBYPD-VIFPVBQESA-N 0 0 178.235 0.844 10 0 ACAERN CCOC(=O)c1nc([C@H](C)O)no1 143321557 344018509 /nfs/dbraw/zinc/01/85/09/344018509.db2.gz ZBVPYBVGDNAWJM-BYPYZUCNSA-N 0 0 186.167 0.300 10 0 ACAERN CNc1ccc(N)c(N)c1 143299516 344018512 /nfs/dbraw/zinc/01/85/12/344018512.db2.gz GQFUKOLXMYVBJW-UHFFFAOYSA-N 0 0 137.186 0.893 10 0 ACAERN Cc1cc(-c2c[nH]nc2N)n[nH]1 143393290 344018697 /nfs/dbraw/zinc/01/86/97/344018697.db2.gz GRTWXKHMHWCOOV-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN C[C@@H]1SCc2[nH]c(=O)[nH]c(=O)c21 143373632 344018710 /nfs/dbraw/zinc/01/87/10/344018710.db2.gz KYMPMRNVUJEWSV-VKHMYHEASA-N 0 0 184.220 0.371 10 0 ACAERN C[C@H]1SCc2[nH]c(=O)[nH]c(=O)c21 143373846 344018756 /nfs/dbraw/zinc/01/87/56/344018756.db2.gz KYMPMRNVUJEWSV-GSVOUGTGSA-N 0 0 184.220 0.371 10 0 ACAERN COc1ccc2nnc(Cl)n2n1 143383647 344018790 /nfs/dbraw/zinc/01/87/90/344018790.db2.gz XDMLDRFQHUXYMJ-UHFFFAOYSA-N 0 0 184.586 0.786 10 0 ACAERN COC(=O)CCCCn1nnnc1C 143427184 344018801 /nfs/dbraw/zinc/01/88/01/344018801.db2.gz BJSOVWOZULBYLF-UHFFFAOYSA-N 0 0 198.226 0.325 10 0 ACAERN CC1(NC#N)CC1 143386156 344018848 /nfs/dbraw/zinc/01/88/48/344018848.db2.gz TXCIBSNMLGQSJM-UHFFFAOYSA-N 0 0 96.133 0.610 10 0 ACAERN COCCc1cc[nH]n1 143481955 344019234 /nfs/dbraw/zinc/01/92/34/344019234.db2.gz ZSPMFBHKLJRUJL-UHFFFAOYSA-N 0 0 126.159 0.599 10 0 ACAERN [NH3+]CC[C@H]1CCCCN1C(=O)[O-] 143480469 344019252 /nfs/dbraw/zinc/01/92/52/344019252.db2.gz SCBQZPXBTYCARL-SSDOTTSWSA-N 0 0 172.228 0.868 10 0 ACAERN [NH3+]CC[C@@H]1CCCCN1C(=O)[O-] 143480270 344019305 /nfs/dbraw/zinc/01/93/05/344019305.db2.gz SCBQZPXBTYCARL-ZETCQYMHSA-N 0 0 172.228 0.868 10 0 ACAERN Cc1nc(Cl)nc(NCCO)n1 143438832 344019450 /nfs/dbraw/zinc/01/94/50/344019450.db2.gz JTLZANWOJLMXHX-UHFFFAOYSA-N 0 0 188.618 0.238 10 0 ACAERN Cc1cc(N)ccc1CC(N)=O 143510659 344019702 /nfs/dbraw/zinc/01/97/02/344019702.db2.gz BDWSPODVVQALKO-UHFFFAOYSA-N 0 0 164.208 0.605 10 0 ACAERN Nc1n[nH]c(N)c1-c1ccccn1 143528291 344019714 /nfs/dbraw/zinc/01/97/14/344019714.db2.gz VMAADEZAEYBHEW-UHFFFAOYSA-N 0 0 175.195 0.636 10 0 ACAERN Nc1ncc(-c2cnc(N)nc2)cn1 143549549 344019729 /nfs/dbraw/zinc/01/97/29/344019729.db2.gz HUNFIXSWLFYUML-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN O=C1NCCN1c1cccc(CO)c1 143551149 344019747 /nfs/dbraw/zinc/01/97/47/344019747.db2.gz MFGZOGBKNZHDEQ-UHFFFAOYSA-N 0 0 192.218 0.709 10 0 ACAERN Cn1nccc1-c1c[nH]nc1N 143539393 344019776 /nfs/dbraw/zinc/01/97/76/344019776.db2.gz ZTAXHAUZQPJDBD-UHFFFAOYSA-N 0 0 163.184 0.392 10 0 ACAERN O=CNc1cccc2c1CC[NH2+]C2 143535628 344019798 /nfs/dbraw/zinc/01/97/98/344019798.db2.gz FCDRVUWCVFVIJQ-UHFFFAOYSA-N 0 0 176.219 0.901 10 0 ACAERN O=CNc1cccc2c1C[NH2+]C2 143537998 344019886 /nfs/dbraw/zinc/01/98/86/344019886.db2.gz KTFLDJLKDFEKSD-UHFFFAOYSA-N 0 0 162.192 0.858 10 0 ACAERN CCS(=O)(=O)n1cccc1C[NH3+] 143541028 344019971 /nfs/dbraw/zinc/01/99/71/344019971.db2.gz DSSQJAPTGICPFW-UHFFFAOYSA-N 0 0 188.252 0.145 10 0 ACAERN CCOC(=O)[C@@H](C)N(C)C(C)=O 143508639 344020042 /nfs/dbraw/zinc/02/00/42/344020042.db2.gz HCZUBLQJFOEOFM-ZCFIWIBFSA-N 0 0 173.212 0.416 10 0 ACAERN Cc1cc(C(C)(C)O)nn1C 143587617 344020331 /nfs/dbraw/zinc/02/03/31/344020331.db2.gz PGMODAKIMXIBAA-UHFFFAOYSA-N 0 0 154.213 0.956 10 0 ACAERN COC(=O)c1cc[nH]c1C=O 143564375 344020469 /nfs/dbraw/zinc/02/04/69/344020469.db2.gz HRJUAHQLFJOEMB-UHFFFAOYSA-N 0 0 153.137 0.614 10 0 ACAERN CCN1C(=O)CC(C)CC1=O 143593640 344020474 /nfs/dbraw/zinc/02/04/74/344020474.db2.gz DDNRJQHLQVUFNI-UHFFFAOYSA-N 0 0 155.197 0.791 10 0 ACAERN O=CNc1ccc2c(c1)C[NH2+]CC2 143575614 344020578 /nfs/dbraw/zinc/02/05/78/344020578.db2.gz MFGMVKJDJHVTPL-UHFFFAOYSA-N 0 0 176.219 0.901 10 0 ACAERN CCOCCC[NH+]1CCOCC1 143638090 344020799 /nfs/dbraw/zinc/02/07/99/344020799.db2.gz FSXNKUMPZMWMMF-UHFFFAOYSA-N 0 0 173.256 0.745 10 0 ACAERN CC1(C)C[C@@H]1N1CNC2(CC2)C1=O 143651837 344020888 /nfs/dbraw/zinc/02/08/88/344020888.db2.gz WIJVGFNJLPWFSB-ZETCQYMHSA-N 0 0 180.251 0.707 10 0 ACAERN CC1(C)C[C@H]1N1CNCC1=O 143664910 344021064 /nfs/dbraw/zinc/02/10/64/344021064.db2.gz CULQEXAJTBKELU-ZCFIWIBFSA-N 0 0 154.213 0.174 10 0 ACAERN CCc1cnc(C(N)=O)s1 143650758 344021091 /nfs/dbraw/zinc/02/10/91/344021091.db2.gz IPUFIBQKVQHXCY-UHFFFAOYSA-N 0 0 156.210 0.804 10 0 ACAERN CC(C)[C@@H]1CNC(=O)CO1 143729281 344021379 /nfs/dbraw/zinc/02/13/79/344021379.db2.gz WGCYLSZGLOHIIA-LURJTMIESA-N 0 0 143.186 0.157 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@@H]2CC2(C)C)C1=O 143714952 344021452 /nfs/dbraw/zinc/02/14/52/344021452.db2.gz TYQJIHPYMUXINH-BIIVOSGPSA-N 0 0 182.267 0.951 10 0 ACAERN CCOC(=O)CC=S 143690735 344021461 /nfs/dbraw/zinc/02/14/61/344021461.db2.gz BPARGYSSDVENMT-ONEGZZNKSA-N 0 0 132.184 0.993 10 0 ACAERN NS(=O)(=O)Nc1ccccc1F 143710652 344021476 /nfs/dbraw/zinc/02/14/76/344021476.db2.gz XVZHFTGZRRVQDF-UHFFFAOYSA-N 0 0 190.199 0.441 10 0 ACAERN CC[C@H](C)S(=O)(=O)N(C)C 143704794 344021489 /nfs/dbraw/zinc/02/14/89/344021489.db2.gz CKYKGIPLTRWAGL-LURJTMIESA-N 0 0 165.258 0.676 10 0 ACAERN CC[C@@H](C)S(=O)(=O)N(C)C 143704595 344021493 /nfs/dbraw/zinc/02/14/93/344021493.db2.gz CKYKGIPLTRWAGL-ZCFIWIBFSA-N 0 0 165.258 0.676 10 0 ACAERN Cc1nn(CC(=O)[O-])cc1C[NH+](C)C 143723603 344021496 /nfs/dbraw/zinc/02/14/96/344021496.db2.gz BHKHAZWICKSPGJ-UHFFFAOYSA-N 0 0 197.238 0.338 10 0 ACAERN C[C@@H]1N[C@@H](C)N([C@@H]2CC2(C)C)C1=O 143714573 344021529 /nfs/dbraw/zinc/02/15/29/344021529.db2.gz TYQJIHPYMUXINH-XLPZGREQSA-N 0 0 182.267 0.951 10 0 ACAERN Cc1cnc(CO)c(O)c1 143703817 344021597 /nfs/dbraw/zinc/02/15/97/344021597.db2.gz WJRJYEAAHHUUIK-UHFFFAOYSA-N 0 0 139.154 0.588 10 0 ACAERN NC(=S)NNCC1CCCCC1 143678481 344021604 /nfs/dbraw/zinc/02/16/04/344021604.db2.gz XPIKICWHAVPDAZ-UHFFFAOYSA-N 0 0 187.312 0.905 10 0 ACAERN CC1(C)O[C@H]2C=[N+]([O-])C[C@H]2O1 143699612 344021617 /nfs/dbraw/zinc/02/16/17/344021617.db2.gz CJEMIAWOQKXVGI-NTSWFWBYSA-N 0 0 157.169 0.101 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H]1CC1(C)C 143740513 344021930 /nfs/dbraw/zinc/02/19/30/344021930.db2.gz OWIDVLYCNUXMJL-BQBZGAKWSA-N 0 0 168.240 0.563 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@@H]1CC1(C)C 143763768 344021933 /nfs/dbraw/zinc/02/19/33/344021933.db2.gz SZNLONKSGQKUKL-HTQZYQBOSA-N 0 0 182.267 0.953 10 0 ACAERN NC(=O)/C(Cl)=C\Cl 143769898 344021935 /nfs/dbraw/zinc/02/19/35/344021935.db2.gz UWSDTNBDRVMTFU-OWOJBTEDSA-N 0 0 139.969 0.791 10 0 ACAERN CC[C@@H]1CNC(=S)NC1=O 143762706 344021948 /nfs/dbraw/zinc/02/19/48/344021948.db2.gz INNLLULJNWYRBH-SCSAIBSYSA-N 0 0 158.226 0.017 10 0 ACAERN Nc1ccc2c(CO)cc(=O)oc2c1 143753691 344021949 /nfs/dbraw/zinc/02/19/49/344021949.db2.gz ATNCRGBYBFIOSU-UHFFFAOYSA-N 0 0 191.186 0.868 10 0 ACAERN CC[C@H]1NCC(=O)N1[C@H]1CC1(C)C 143764354 344021955 /nfs/dbraw/zinc/02/19/55/344021955.db2.gz SZNLONKSGQKUKL-YUMQZZPRSA-N 0 0 182.267 0.953 10 0 ACAERN O=C1NC=N[C@@H]2SC=C[C@@H]12 143764339 344021956 /nfs/dbraw/zinc/02/19/56/344021956.db2.gz HMBHCKZRUIUKPK-UJURSFKZSA-N 0 0 154.194 0.347 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@H]1CC1(C)C 143764160 344021960 /nfs/dbraw/zinc/02/19/60/344021960.db2.gz SZNLONKSGQKUKL-JGVFFNPUSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H]1CC1(C)C 143740120 344021972 /nfs/dbraw/zinc/02/19/72/344021972.db2.gz OWIDVLYCNUXMJL-NKWVEPMBSA-N 0 0 168.240 0.563 10 0 ACAERN O=C1NC=N[C@H]2SC=C[C@H]12 143764944 344021989 /nfs/dbraw/zinc/02/19/89/344021989.db2.gz HMBHCKZRUIUKPK-XINAWCOVSA-N 0 0 154.194 0.347 10 0 ACAERN CC1(O)CN(c2ccccc2N)C1 143749891 344021994 /nfs/dbraw/zinc/02/19/94/344021994.db2.gz BVDFJQINYIIRFU-UHFFFAOYSA-N 0 0 178.235 0.840 10 0 ACAERN O=C1NC=N[C@@H]2SC=C[C@H]12 143764749 344022012 /nfs/dbraw/zinc/02/20/12/344022012.db2.gz HMBHCKZRUIUKPK-INEUFUBQSA-N 0 0 154.194 0.347 10 0 ACAERN CC[C@H]1CNC(=S)NC1=O 143762908 344022038 /nfs/dbraw/zinc/02/20/38/344022038.db2.gz INNLLULJNWYRBH-BYPYZUCNSA-N 0 0 158.226 0.017 10 0 ACAERN C[C@@H]1NCC(=O)N1[C@H]1CC1(C)C 143740312 344022057 /nfs/dbraw/zinc/02/20/57/344022057.db2.gz OWIDVLYCNUXMJL-RQJHMYQMSA-N 0 0 168.240 0.563 10 0 ACAERN C[C@H]1Nc2nc(Cl)ncc2NC1=O 143802804 344022074 /nfs/dbraw/zinc/02/20/74/344022074.db2.gz MEBDFIFJTXNNPZ-GSVOUGTGSA-N 0 0 198.613 0.883 10 0 ACAERN O=C1NC=N[C@H]2SC=C[C@@H]12 143764552 344022076 /nfs/dbraw/zinc/02/20/76/344022076.db2.gz HMBHCKZRUIUKPK-NJGYIYPDSA-N 0 0 154.194 0.347 10 0 ACAERN CC[C@H]1NCC(=O)N1[C@@H]1CC1(C)C 143763972 344022087 /nfs/dbraw/zinc/02/20/87/344022087.db2.gz SZNLONKSGQKUKL-SFYZADRCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCC(=O)N1[C@@H]1CC1(C)C 143739931 344022101 /nfs/dbraw/zinc/02/21/01/344022101.db2.gz OWIDVLYCNUXMJL-RNFRBKRXSA-N 0 0 168.240 0.563 10 0 ACAERN OC1CCN(C(F)(F)F)CC1 143841260 344022399 /nfs/dbraw/zinc/02/23/99/344022399.db2.gz WEZZOFVMCBEZFW-UHFFFAOYSA-N 0 0 169.146 0.963 10 0 ACAERN O=C1CN(c2ccccc2)CCN1 143833185 344022434 /nfs/dbraw/zinc/02/24/34/344022434.db2.gz GDFOMAWRUIBQTH-UHFFFAOYSA-N 0 0 176.219 0.623 10 0 ACAERN O=C([O-])CN1CCc2cccnc21 143846505 344022484 /nfs/dbraw/zinc/02/24/84/344022484.db2.gz RRWOYYQKUJUFGL-UHFFFAOYSA-N 0 0 178.191 0.529 10 0 ACAERN C[C@@H]1Nc2nc(Cl)ncc2NC1=O 143832342 344022547 /nfs/dbraw/zinc/02/25/47/344022547.db2.gz MEBDFIFJTXNNPZ-VKHMYHEASA-N 0 0 198.613 0.883 10 0 ACAERN NC(=O)c1cccc(-n2cncn2)c1 143925667 344022775 /nfs/dbraw/zinc/02/27/75/344022775.db2.gz IBSZPEMVYXYZGL-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN O=C(N[C@H]1CCCC1=O)C1CC1 143876179 344022805 /nfs/dbraw/zinc/02/28/05/344022805.db2.gz ZVQCOBMZUICZCG-ZETCQYMHSA-N 0 0 167.208 0.634 10 0 ACAERN Cn1c(=O)cc(C(F)(F)F)[nH]c1=O 143909932 344023000 /nfs/dbraw/zinc/02/30/00/344023000.db2.gz CXBAZDFXOJPODP-UHFFFAOYSA-N 0 0 194.112 0.092 10 0 ACAERN Cc1nnc([C@@H](C)n2cc(N)cn2)o1 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[NH2+]=c1ccn(CCC(=O)[O-])cc1 144986326 344030729 /nfs/dbraw/zinc/03/07/29/344030729.db2.gz IZQAZUVWJRVZNP-UHFFFAOYSA-N 0 0 166.180 0.442 10 0 ACAERN CCC(C)(C)C1(O)C[NH2+]C1 145000824 344030743 /nfs/dbraw/zinc/03/07/43/344030743.db2.gz LGMXMYOKMBBQIV-UHFFFAOYSA-N 0 0 143.230 0.757 10 0 ACAERN C[NH2+][C@H](C)c1cc(C#N)n(C)n1 144996441 344030748 /nfs/dbraw/zinc/03/07/48/344030748.db2.gz GRBJETVRNOJAJS-ZCFIWIBFSA-N 0 0 164.212 0.572 10 0 ACAERN Cn1nc(C[NH2+]C2CC2)cc1C#N 144983660 344030807 /nfs/dbraw/zinc/03/08/07/344030807.db2.gz XJGYGMDRKPUMQA-UHFFFAOYSA-N 0 0 176.223 0.544 10 0 ACAERN NC(=O)c1noc(C2CC2)n1 145004472 344030827 /nfs/dbraw/zinc/03/08/27/344030827.db2.gz WULZFBYPNFPAGY-UHFFFAOYSA-N 0 0 153.141 0.046 10 0 ACAERN COC(=O)c1cc(C=O)ccc1N 145031715 344030915 /nfs/dbraw/zinc/03/09/15/344030915.db2.gz WTTPZNRQQXCCQX-UHFFFAOYSA-N 0 0 179.175 0.868 10 0 ACAERN COCCCOCCOC 145170897 344031169 /nfs/dbraw/zinc/03/11/69/344031169.db2.gz URGVVHLIFKOVAH-UHFFFAOYSA-N 0 0 148.202 0.686 10 0 ACAERN COC(=O)C(C)(C)NCC(C)=O 145164033 344031224 /nfs/dbraw/zinc/03/12/24/344031224.db2.gz BZHQIPUQHCPTGK-UHFFFAOYSA-N 0 0 173.212 0.117 10 0 ACAERN COc1c[nH]c(=O)c(C)c1 145122563 344031251 /nfs/dbraw/zinc/03/12/51/344031251.db2.gz KKZHZPRAQCWJLX-UHFFFAOYSA-N 0 0 139.154 0.692 10 0 ACAERN CCCN(CCC)C(=O)CC(N)=O 145110907 344031484 /nfs/dbraw/zinc/03/14/84/344031484.db2.gz ZTUDTCRAYKBSHP-UHFFFAOYSA-N 0 0 186.255 0.510 10 0 ACAERN O=c1[nH]c(=O)n(CC2CC2)cc1F 145099906 344031496 /nfs/dbraw/zinc/03/14/96/344031496.db2.gz VGWHZFCWKZCEPL-UHFFFAOYSA-N 0 0 184.170 0.086 10 0 ACAERN C[C@H](O)CC(C)(C)CO 145197898 344031739 /nfs/dbraw/zinc/03/17/39/344031739.db2.gz PHNDFOOEKCHRTF-LURJTMIESA-N 0 0 132.203 0.776 10 0 ACAERN C[C@@H](O)CC(C)(C)CO 145197699 344031794 /nfs/dbraw/zinc/03/17/94/344031794.db2.gz PHNDFOOEKCHRTF-ZCFIWIBFSA-N 0 0 132.203 0.776 10 0 ACAERN Cc1nc(C#CCO)cs1 145252814 344031812 /nfs/dbraw/zinc/03/18/12/344031812.db2.gz PTJDKCPBYKWGQN-UHFFFAOYSA-N 0 0 153.206 0.795 10 0 ACAERN COC(=O)c1ccc(N)c(N)c1O 145242856 344031835 /nfs/dbraw/zinc/03/18/35/344031835.db2.gz AEYDINJISJNQPJ-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN C#CCOc1ncc(F)c(N)n1 145284139 344032267 /nfs/dbraw/zinc/03/22/67/344032267.db2.gz ZFTPKZOZCZOHNQ-UHFFFAOYSA-N 0 0 167.143 0.210 10 0 ACAERN N#CNc1ccccc1C(N)=O 145287816 344032363 /nfs/dbraw/zinc/03/23/63/344032363.db2.gz YRNHDCYGSOIVOX-UHFFFAOYSA-N 0 0 161.164 0.678 10 0 ACAERN C[C@]1(CO)CCCC(=O)O1 145314523 344032383 /nfs/dbraw/zinc/03/23/83/344032383.db2.gz PTDAVRQISCKRMU-SSDOTTSWSA-N 0 0 144.170 0.465 10 0 ACAERN CC(C)c1nc(CO)cc(=O)[nH]1 145316260 344032407 /nfs/dbraw/zinc/03/24/07/344032407.db2.gz POXFYEIXNDMURS-UHFFFAOYSA-N 0 0 168.196 0.798 10 0 ACAERN C[C@@]1(CO)CCCC(=O)O1 145314316 344032415 /nfs/dbraw/zinc/03/24/15/344032415.db2.gz PTDAVRQISCKRMU-ZETCQYMHSA-N 0 0 144.170 0.465 10 0 ACAERN Cc1cccc(NS(N)(=O)=O)c1 145329678 344032806 /nfs/dbraw/zinc/03/28/06/344032806.db2.gz XIAGCJUEEYGHNL-UHFFFAOYSA-N 0 0 186.236 0.610 10 0 ACAERN CO/C=C/c1cn(C)nc1N 145351686 344032808 /nfs/dbraw/zinc/03/28/08/344032808.db2.gz DASBLERWCMJXMV-ONEGZZNKSA-N 0 0 153.185 0.619 10 0 ACAERN CC(C)(C)OC(=O)C(C)(C)C(N)=O 145356152 344032813 /nfs/dbraw/zinc/03/28/13/344032813.db2.gz IXFXJIFGQNUPDH-UHFFFAOYSA-N 0 0 187.239 0.840 10 0 ACAERN CC(C)[C@H]1OC[C@@H](CO)O1 145389217 344033040 /nfs/dbraw/zinc/03/30/40/344033040.db2.gz YSBURUZUPICNTK-RQJHMYQMSA-N 0 0 146.186 0.376 10 0 ACAERN CC[C@@H](C(=O)[O-])[NH+]1CCC1 145403723 344033161 /nfs/dbraw/zinc/03/31/61/344033161.db2.gz LQVOTFCTKVLMDL-LURJTMIESA-N 0 0 143.186 0.555 10 0 ACAERN CSC[C@@H](O)Cn1ccnc1 145457875 344033201 /nfs/dbraw/zinc/03/32/01/344033201.db2.gz DVPMJXCMSVDILN-ZETCQYMHSA-N 0 0 172.253 0.607 10 0 ACAERN COC(=O)[C@H]1CC[C@H]2CCC(=O)N2C1 145436155 344033220 /nfs/dbraw/zinc/03/32/20/344033220.db2.gz NTLZFNCOMWAGSJ-YUMQZZPRSA-N 0 0 197.234 0.560 10 0 ACAERN COC(=O)[C@@H]1CC[C@H]2CCC(=O)N2C1 145435964 344033265 /nfs/dbraw/zinc/03/32/65/344033265.db2.gz NTLZFNCOMWAGSJ-SFYZADRCSA-N 0 0 197.234 0.560 10 0 ACAERN COC(=O)[C@H]1CC[C@@H]2CCC(=O)N2C1 145435788 344033272 /nfs/dbraw/zinc/03/32/72/344033272.db2.gz NTLZFNCOMWAGSJ-JGVFFNPUSA-N 0 0 197.234 0.560 10 0 ACAERN CS(=O)(=O)c1cncc(Cl)n1 145461041 344033336 /nfs/dbraw/zinc/03/33/36/344033336.db2.gz CZGUWBQPZNNYEV-UHFFFAOYSA-N 0 0 192.627 0.534 10 0 ACAERN CNC(=O)c1ccc2c(c1)NC(=O)C2 145422372 344033342 /nfs/dbraw/zinc/03/33/42/344033342.db2.gz NEFSVCUUSJURNO-UHFFFAOYSA-N 0 0 190.202 0.541 10 0 ACAERN CSC[C@H](O)Cn1ccnc1 145457713 344033414 /nfs/dbraw/zinc/03/34/14/344033414.db2.gz DVPMJXCMSVDILN-SSDOTTSWSA-N 0 0 172.253 0.607 10 0 ACAERN CC[C@H](C(=O)[O-])[NH+]1CCC1 145403518 344033462 /nfs/dbraw/zinc/03/34/62/344033462.db2.gz LQVOTFCTKVLMDL-ZCFIWIBFSA-N 0 0 143.186 0.555 10 0 ACAERN CC(=O)C1CCN(C(N)=O)CC1 145449706 344033488 /nfs/dbraw/zinc/03/34/88/344033488.db2.gz PBCDDWAMUCZGEM-UHFFFAOYSA-N 0 0 170.212 0.366 10 0 ACAERN CCCCOC[C@@H](O)COC(C)=O 145431122 344033506 /nfs/dbraw/zinc/03/35/06/344033506.db2.gz SGNATKWZXILDON-SECBINFHSA-N 0 0 190.239 0.727 10 0 ACAERN CCCCOC[C@H](O)COC(C)=O 145431327 344033524 /nfs/dbraw/zinc/03/35/24/344033524.db2.gz SGNATKWZXILDON-VIFPVBQESA-N 0 0 190.239 0.727 10 0 ACAERN CC(C)NC(=O)N[C@@H]1CCC[C@@H]1O 145469837 344033548 /nfs/dbraw/zinc/03/35/48/344033548.db2.gz OITNQTPNHBXNTO-SFYZADRCSA-N 0 0 186.255 0.607 10 0 ACAERN CC(C)NC(=O)N[C@H]1CCC[C@H]1O 145472823 344033808 /nfs/dbraw/zinc/03/38/08/344033808.db2.gz OITNQTPNHBXNTO-JGVFFNPUSA-N 0 0 186.255 0.607 10 0 ACAERN O=C1CCN(C(CF)CF)CC1 145548883 344033832 /nfs/dbraw/zinc/03/38/32/344033832.db2.gz ILKHNQYYKXFVMD-UHFFFAOYSA-N 0 0 177.194 0.959 10 0 ACAERN CCC(N)=CC(=O)OC 145508578 344033838 /nfs/dbraw/zinc/03/38/38/344033838.db2.gz NKSXDMWAVIOSTD-SNAWJCMRSA-N 0 0 129.159 0.412 10 0 in-vitro ACAERN CNS(=O)(=O)c1cscn1 145500044 344033860 /nfs/dbraw/zinc/03/38/60/344033860.db2.gz HAOORCHBKXSVBV-UHFFFAOYSA-N 0 0 178.238 0.051 10 0 ACAERN COC(=O)N1CC[C@@H](CCO)C1 145489937 344033923 /nfs/dbraw/zinc/03/39/23/344033923.db2.gz DSNBYIFUWOOUNT-ZETCQYMHSA-N 0 0 173.212 0.457 10 0 ACAERN COC(=O)N1CC[C@H](CCO)C1 145489738 344033951 /nfs/dbraw/zinc/03/39/51/344033951.db2.gz DSNBYIFUWOOUNT-SSDOTTSWSA-N 0 0 173.212 0.457 10 0 ACAERN C[C@H](CC1CCOCC1)NN 145471724 344033967 /nfs/dbraw/zinc/03/39/67/344033967.db2.gz DPEAGBNMEPOWNS-SSDOTTSWSA-N 0 0 158.245 0.655 10 0 ACAERN CC(C)C1CC2(CNC(=O)CO2)C1 145508371 344033985 /nfs/dbraw/zinc/03/39/85/344033985.db2.gz BOZBKABLICOTKU-UHFFFAOYSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H](CC1CCOCC1)NN 145471535 344034003 /nfs/dbraw/zinc/03/40/03/344034003.db2.gz DPEAGBNMEPOWNS-ZETCQYMHSA-N 0 0 158.245 0.655 10 0 ACAERN CC(C)(C)C(=O)NC(N)=S 145483124 344034021 /nfs/dbraw/zinc/03/40/21/344034021.db2.gz MYFXFDSWVICTMJ-UHFFFAOYSA-N 0 0 160.242 0.392 10 0 ACAERN N[C@H](C(=O)N1CCCC1)C(F)(F)F 145564358 344034356 /nfs/dbraw/zinc/03/43/56/344034356.db2.gz MWATZEBRIYARSF-RXMQYKEDSA-N 0 0 196.172 0.498 10 0 ACAERN N[C@@H](C(=O)N1CCCC1)C(F)(F)F 145564238 344034360 /nfs/dbraw/zinc/03/43/60/344034360.db2.gz MWATZEBRIYARSF-YFKPBYRVSA-N 0 0 196.172 0.498 10 0 ACAERN CNC(=O)CCCC1OCCCO1 145605901 344034500 /nfs/dbraw/zinc/03/45/00/344034500.db2.gz MRHFTKRKLMUFMY-UHFFFAOYSA-N 0 0 187.239 0.666 10 0 ACAERN C[C@@H]1NCN(CC[C@@H]2CCCO2)C1=O 145566820 344034564 /nfs/dbraw/zinc/03/45/64/344034564.db2.gz MNQIBBDUCXIFTN-IUCAKERBSA-N 0 0 198.266 0.333 10 0 ACAERN CN(C)c1cc2c(=O)[nH]cnc2cn1 145594967 344034573 /nfs/dbraw/zinc/03/45/73/344034573.db2.gz FOXGCSWJHNGAHI-UHFFFAOYSA-N 0 0 190.206 0.384 10 0 ACAERN Cc1cnc2[nH]nc(N)c2c1 145612318 344034598 /nfs/dbraw/zinc/03/45/98/344034598.db2.gz HOBNKHXWOODBGM-UHFFFAOYSA-N 0 0 148.169 0.849 10 0 ACAERN C[C@@H]1NCN(CC[C@H]2CCCO2)C1=O 145567195 344034624 /nfs/dbraw/zinc/03/46/24/344034624.db2.gz MNQIBBDUCXIFTN-DTWKUNHWSA-N 0 0 198.266 0.333 10 0 ACAERN CC(=O)C(=O)Nc1cccnc1 145557149 344034662 /nfs/dbraw/zinc/03/46/62/344034662.db2.gz JCZNQWIPWBEGBS-UHFFFAOYSA-N 0 0 164.164 0.609 10 0 ACAERN C[C@H]1NCN(CC[C@@H]2CCCO2)C1=O 145566621 344034691 /nfs/dbraw/zinc/03/46/91/344034691.db2.gz MNQIBBDUCXIFTN-BDAKNGLRSA-N 0 0 198.266 0.333 10 0 ACAERN C[C@H]1NCN(CC[C@H]2CCCO2)C1=O 145566994 344034696 /nfs/dbraw/zinc/03/46/96/344034696.db2.gz MNQIBBDUCXIFTN-RKDXNWHRSA-N 0 0 198.266 0.333 10 0 ACAERN CC[C@H](NC=O)C(C)(C)O 145675349 344035018 /nfs/dbraw/zinc/03/50/18/344035018.db2.gz GCFCLSYELQUMOX-LURJTMIESA-N 0 0 145.202 0.282 10 0 ACAERN CCC(=O)N1C[C@H](OC)C[C@H]1CO 145683899 344035070 /nfs/dbraw/zinc/03/50/70/344035070.db2.gz QGRMXGZQVGUFTH-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN CC[C@@H](NC=O)C(C)(C)O 145675163 344035119 /nfs/dbraw/zinc/03/51/19/344035119.db2.gz GCFCLSYELQUMOX-ZCFIWIBFSA-N 0 0 145.202 0.282 10 0 ACAERN CN(C)n1cc[nH]c1=S 145657678 344035214 /nfs/dbraw/zinc/03/52/14/344035214.db2.gz CIQOVTOWENGLRA-UHFFFAOYSA-N 0 0 143.215 0.743 10 0 ACAERN CC(C)Oc1cnc(N)nc1 145705011 344035254 /nfs/dbraw/zinc/03/52/54/344035254.db2.gz UVVXVOXBBHGUIX-UHFFFAOYSA-N 0 0 153.185 0.846 10 0 ACAERN COC[C@H](C)C(=O)N(C)C 145752270 344035390 /nfs/dbraw/zinc/03/53/90/344035390.db2.gz VYEAJLPLESZJBZ-LURJTMIESA-N 0 0 145.202 0.357 10 0 ACAERN CCCNc1nccnc1N 145739955 344035416 /nfs/dbraw/zinc/03/54/16/344035416.db2.gz GGVWKTUPTKIFBE-UHFFFAOYSA-N 0 0 152.201 0.881 10 0 ACAERN OC1N=N[C@H]2CCCCN12 145745451 344035449 /nfs/dbraw/zinc/03/54/49/344035449.db2.gz YZLDDOMLBJPJNC-RXMQYKEDSA-N 0 0 141.174 0.026 10 0 ACAERN COC[C@@H](C)C(=O)N(C)C 145752082 344035626 /nfs/dbraw/zinc/03/56/26/344035626.db2.gz VYEAJLPLESZJBZ-ZCFIWIBFSA-N 0 0 145.202 0.357 10 0 ACAERN Cc1cc(N)[nH+]cc1CC(=O)[O-] 145730755 344035660 /nfs/dbraw/zinc/03/56/60/344035660.db2.gz CWDJKZHHWLYZBD-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN OC1N=N[C@@H]2CCCCN12 145745236 344035671 /nfs/dbraw/zinc/03/56/71/344035671.db2.gz YZLDDOMLBJPJNC-YFKPBYRVSA-N 0 0 141.174 0.026 10 0 ACAERN COc1ncc(NC(N)=S)cn1 145722312 344035719 /nfs/dbraw/zinc/03/57/19/344035719.db2.gz XEAGTOBVOSATGP-UHFFFAOYSA-N 0 0 184.224 0.141 10 0 ACAERN 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/nfs/dbraw/zinc/05/09/54/344050954.db2.gz MLMPVANZJXVBCG-WDSKDSINSA-N 0 0 182.189 0.970 10 0 ACAERN Nc1nc(NCC(F)F)n[nH]1 148205218 344050960 /nfs/dbraw/zinc/05/09/60/344050960.db2.gz LSTNHVLNOWOCIX-UHFFFAOYSA-N 0 0 163.131 0.064 10 0 ACAERN C[C@H]1C[C@@](N)(C(F)F)C[N@@H+]1C 148201492 344050964 /nfs/dbraw/zinc/05/09/64/344050964.db2.gz IMCZFBVXABZVSW-FSPLSTOPSA-N 0 0 164.199 0.673 10 0 ACAERN CN[C@]1(C(F)F)C[C@H](C)[N@H+](C)C1 148201905 344050970 /nfs/dbraw/zinc/05/09/70/344050970.db2.gz DISIOVMQOYXHRS-POYBYMJQSA-N 0 0 178.226 0.934 10 0 ACAERN CN[C@@]1(C(F)F)C[C@@H](C)[N@H+](C)C1 148202100 344050983 /nfs/dbraw/zinc/05/09/83/344050983.db2.gz DISIOVMQOYXHRS-SVRRBLITSA-N 0 0 178.226 0.934 10 0 ACAERN C[C@H]1C[C@](N)(C(F)(F)F)C[N@@H+]1C 148199520 344051004 /nfs/dbraw/zinc/05/10/04/344051004.db2.gz MLMPVANZJXVBCG-NTSWFWBYSA-N 0 0 182.189 0.970 10 0 ACAERN CN(C)Nc1nc2ccc(F)cn2n1 148218581 344051114 /nfs/dbraw/zinc/05/11/14/344051114.db2.gz GWNDFVNINNMAAZ-UHFFFAOYSA-N 0 0 195.201 0.757 10 0 ACAERN Nc1cc(NCC(F)F)ncn1 148225086 344051209 /nfs/dbraw/zinc/05/12/09/344051209.db2.gz NHUKIHSBMOWEKN-UHFFFAOYSA-N 0 0 174.154 0.736 10 0 ACAERN CN(C)Nc1cn[nH]c(=O)c1Cl 148227200 344051318 /nfs/dbraw/zinc/05/13/18/344051318.db2.gz HZQWRYHGEPMJMI-UHFFFAOYSA-N 0 0 188.618 0.312 10 0 ACAERN COc1cc(NN(C)C)ccn1 148234983 344051359 /nfs/dbraw/zinc/05/13/59/344051359.db2.gz QGTCJJKOMZFUMG-UHFFFAOYSA-N 0 0 167.212 0.979 10 0 ACAERN C[C@H]([NH2+]C1(C)CC1)C(=O)[O-] 148222798 344051374 /nfs/dbraw/zinc/05/13/74/344051374.db2.gz GYWJEAINTMVGMD-YFKPBYRVSA-N 0 0 143.186 0.602 10 0 ACAERN Nc1ncc(F)c(NCC(F)F)n1 148232111 344051391 /nfs/dbraw/zinc/05/13/91/344051391.db2.gz FWNATBUHLYIVHM-UHFFFAOYSA-N 0 0 192.144 0.875 10 0 ACAERN Cc1cccc2nc(NN(C)C)nn12 148218809 344051396 /nfs/dbraw/zinc/05/13/96/344051396.db2.gz VSPLLGYYVYJTIC-UHFFFAOYSA-N 0 0 191.238 0.926 10 0 ACAERN CC(C)C1(C(N)=O)CC1 148232377 344051587 /nfs/dbraw/zinc/05/15/87/344051587.db2.gz BUZOWIVOGBYOKD-UHFFFAOYSA-N 0 0 127.187 0.908 10 0 ACAERN Nc1cc(NCC(F)F)nc(N)n1 148231571 344051601 /nfs/dbraw/zinc/05/16/01/344051601.db2.gz QXYYWMZKUVYFFD-UHFFFAOYSA-N 0 0 189.169 0.318 10 0 ACAERN Cc1ccc2nc(NN(C)C)nn2c1 148230725 344051610 /nfs/dbraw/zinc/05/16/10/344051610.db2.gz UDALFYKZLDCKFT-UHFFFAOYSA-N 0 0 191.238 0.926 10 0 ACAERN COC(=O)c1cc(NN(C)C)ccn1 148233391 344051637 /nfs/dbraw/zinc/05/16/37/344051637.db2.gz PHDAUVMBRVPUPE-UHFFFAOYSA-N 0 0 195.222 0.757 10 0 ACAERN Nc1nccc(NCC(F)F)n1 148220530 344051649 /nfs/dbraw/zinc/05/16/49/344051649.db2.gz YCOOWGKEUIDQAC-UHFFFAOYSA-N 0 0 174.154 0.736 10 0 ACAERN [NH3+][C@H]1C[C@H](CC(=O)[O-])CCO1 149101631 344062306 /nfs/dbraw/zinc/06/23/06/344062306.db2.gz CABYYWOZFJDGCS-PHDIDXHHSA-N 0 0 159.185 0.173 10 0 ACAERN Cn1nnnc1NN1CCCCC1 148240088 344051811 /nfs/dbraw/zinc/05/18/11/344051811.db2.gz SEJUPLNRARAUKI-UHFFFAOYSA-N 0 0 182.231 0.023 10 0 ACAERN O=C1NCCCN1CC(F)F 148246110 344051912 /nfs/dbraw/zinc/05/19/12/344051912.db2.gz WFQHGCFHKVJWDW-UHFFFAOYSA-N 0 0 164.155 0.667 10 0 ACAERN Cc1ccncc1-n1cc[nH]c1=O 148256750 344052021 /nfs/dbraw/zinc/05/20/21/344052021.db2.gz GOOGMLNHTFHHBQ-UHFFFAOYSA-N 0 0 175.191 0.869 10 0 ACAERN Cn1c(=O)c(C=O)nc2cccnc21 148278511 344052046 /nfs/dbraw/zinc/05/20/46/344052046.db2.gz DQQJVZNZFSBWRR-UHFFFAOYSA-N 0 0 189.174 0.141 10 0 ACAERN OCc1nncn1CC(F)F 148245653 344052095 /nfs/dbraw/zinc/05/20/95/344052095.db2.gz UZJFKAGHHDJJOD-UHFFFAOYSA-N 0 0 163.127 0.036 10 0 ACAERN NN=c1cncc(NCC(F)F)[nH]1 148238498 344052224 /nfs/dbraw/zinc/05/22/24/344052224.db2.gz QWFJOHUDKXSDBO-UHFFFAOYSA-N 0 0 189.169 0.439 10 0 ACAERN Cc1nc2cccnc2n(C)c1=O 148313624 344052423 /nfs/dbraw/zinc/05/24/23/344052423.db2.gz MIEARQJHWLFFTD-UHFFFAOYSA-N 0 0 175.191 0.637 10 0 ACAERN Nc1cc(Cl)cnc1-n1cncn1 148290212 344052607 /nfs/dbraw/zinc/05/26/07/344052607.db2.gz GSEMZKHYYKLGCR-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CCn1ccnc1C[C@H]1CO1 148310836 344052672 /nfs/dbraw/zinc/05/26/72/344052672.db2.gz YNPAEAXDQAFFMX-ZETCQYMHSA-N 0 0 152.197 0.844 10 0 ACAERN CCn1ccnc1C[C@@H]1CO1 148310638 344052681 /nfs/dbraw/zinc/05/26/81/344052681.db2.gz YNPAEAXDQAFFMX-SSDOTTSWSA-N 0 0 152.197 0.844 10 0 ACAERN Cc1nn(C)c(C)c1C(=O)C=O 148318287 344052714 /nfs/dbraw/zinc/05/27/14/344052714.db2.gz QKOQYYQFIOEQGX-UHFFFAOYSA-N 0 0 166.180 0.419 10 0 ACAERN CCn1cc(C(=O)C=O)cn1 148318698 344053017 /nfs/dbraw/zinc/05/30/17/344053017.db2.gz HWYAIXSGTYCQJV-UHFFFAOYSA-N 0 0 152.153 0.285 10 0 ACAERN COc1ncnc2c1NCCO2 148330784 344053028 /nfs/dbraw/zinc/05/30/28/344053028.db2.gz LUQIFVFSFUHGAM-UHFFFAOYSA-N 0 0 167.168 0.290 10 0 ACAERN CC1(C(=O)C=O)CC1 148320283 344053035 /nfs/dbraw/zinc/05/30/35/344053035.db2.gz VEALGWRPTSDSRS-UHFFFAOYSA-N 0 0 112.128 0.555 10 0 ACAERN Cc1nn(C)cc1C(=O)C=O 148319469 344053066 /nfs/dbraw/zinc/05/30/66/344053066.db2.gz NRSSZYAEUDXFLB-UHFFFAOYSA-N 0 0 152.153 0.110 10 0 ACAERN CCc1nn(C)c2c1NCCO2 148330299 344053074 /nfs/dbraw/zinc/05/30/74/344053074.db2.gz MRDXSSVCXTUZLR-UHFFFAOYSA-N 0 0 167.212 0.787 10 0 ACAERN O=CC(=O)c1nccs1 148319673 344053161 /nfs/dbraw/zinc/05/31/61/344053161.db2.gz AYTNUJOXWMKHGA-UHFFFAOYSA-N 0 0 141.151 0.525 10 0 ACAERN O=CC(=O)c1ccoc1 148320096 344053186 /nfs/dbraw/zinc/05/31/86/344053186.db2.gz SEJXPSXCNKDCDS-UHFFFAOYSA-N 0 0 124.095 0.661 10 0 ACAERN CCn1nc(C)c2c1OCC(=O)N2 148329858 344053230 /nfs/dbraw/zinc/05/32/30/344053230.db2.gz KXJCHWUTOPRJSQ-UHFFFAOYSA-N 0 0 181.195 0.542 10 0 ACAERN O=C(OCF)[C@H](F)CF 148341504 344053285 /nfs/dbraw/zinc/05/32/85/344053285.db2.gz HNBIAFBPSIYUQM-GSVOUGTGSA-N 0 0 142.076 0.764 10 0 ACAERN CCn1nc(C)c(C(=O)C=O)c1C 148318506 344053292 /nfs/dbraw/zinc/05/32/92/344053292.db2.gz PHMVHZPRRCWZDN-UHFFFAOYSA-N 0 0 180.207 0.901 10 0 ACAERN O=C(OCF)[C@@H](F)CF 148341300 344053315 /nfs/dbraw/zinc/05/33/15/344053315.db2.gz HNBIAFBPSIYUQM-VKHMYHEASA-N 0 0 142.076 0.764 10 0 ACAERN CCc1nn(C)c2c1NC(=O)CO2 148329427 344053340 /nfs/dbraw/zinc/05/33/40/344053340.db2.gz OZCNWKMHAAZZAC-UHFFFAOYSA-N 0 0 181.195 0.313 10 0 ACAERN Cn1ccnc1CC[C@H]1CO1 148373708 344053604 /nfs/dbraw/zinc/05/36/04/344053604.db2.gz XGPULMGHVNXJNZ-ZETCQYMHSA-N 0 0 152.197 0.752 10 0 ACAERN Cn1ccnc1CC[C@@H]1CO1 148373555 344053772 /nfs/dbraw/zinc/05/37/72/344053772.db2.gz XGPULMGHVNXJNZ-SSDOTTSWSA-N 0 0 152.197 0.752 10 0 ACAERN COC(CSC[C@H](C)O)OC 148402881 344054098 /nfs/dbraw/zinc/05/40/98/344054098.db2.gz QAFRTCRILZWZGS-LURJTMIESA-N 0 0 180.269 0.719 10 0 ACAERN COC(CSC[C@@H](C)O)OC 148402661 344054134 /nfs/dbraw/zinc/05/41/34/344054134.db2.gz QAFRTCRILZWZGS-ZCFIWIBFSA-N 0 0 180.269 0.719 10 0 ACAERN CNC(=O)C1=CCCO1 148421954 344054164 /nfs/dbraw/zinc/05/41/64/344054164.db2.gz AQRKKJNBHZVPSV-UHFFFAOYSA-N 0 0 127.143 0.037 10 0 ACAERN Cc1ccc2ncc(=O)[nH]c2n1 148411684 344054188 /nfs/dbraw/zinc/05/41/88/344054188.db2.gz XHQSIQKSYUPTAI-UHFFFAOYSA-N 0 0 161.164 0.627 10 0 ACAERN Nc1cc(C(F)(F)F)nc(N)n1 148393661 344054397 /nfs/dbraw/zinc/05/43/97/344054397.db2.gz MHAJIEOXZJKNJM-UHFFFAOYSA-N 0 0 178.117 0.660 10 0 ACAERN C[NH2+]CC(=O)Nc1ccc(O)c(C)c1 148465621 344054603 /nfs/dbraw/zinc/05/46/03/344054603.db2.gz IJHYEECPMVQNGQ-UHFFFAOYSA-N 0 0 194.234 0.859 10 0 ACAERN Cc1cc(NC(=O)C[NH3+])ccc1O 148466067 344054706 /nfs/dbraw/zinc/05/47/06/344054706.db2.gz HUOLDIICISBSNJ-UHFFFAOYSA-N 0 0 180.207 0.598 10 0 ACAERN CN1CCN(Nc2ccnc[nH+]2)CC1 148475973 344054894 /nfs/dbraw/zinc/05/48/94/344054894.db2.gz AEKITISYAHRTIR-UHFFFAOYSA-N 0 0 193.254 0.051 10 0 ACAERN Cc1cc(C)cc([C@@](C)(O)C(N)=O)c1 148506828 344055014 /nfs/dbraw/zinc/05/50/14/344055014.db2.gz FUQNLRZFSNGTRR-LLVKDONJSA-N 0 0 193.246 0.996 10 0 ACAERN CCNC(=O)Nc1cnccn1 148492623 344055113 /nfs/dbraw/zinc/05/51/13/344055113.db2.gz LWFWJPILRQKZEC-UHFFFAOYSA-N 0 0 166.184 0.618 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ncns1 148518563 344055161 /nfs/dbraw/zinc/05/51/61/344055161.db2.gz WOPVIYZQSUCOMZ-UHNVWZDZSA-N 0 0 173.241 0.719 10 0 ACAERN O=c1ncc2sccc2[nH]1 148507414 344055205 /nfs/dbraw/zinc/05/52/05/344055205.db2.gz PSMSQLAPDZIEPX-UHFFFAOYSA-N 0 0 152.178 0.985 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ncns1 148518989 344055226 /nfs/dbraw/zinc/05/52/26/344055226.db2.gz WOPVIYZQSUCOMZ-WHFBIAKZSA-N 0 0 173.241 0.719 10 0 ACAERN c1cc(=NN2CCOCC2)nc[nH]1 148528374 344055267 /nfs/dbraw/zinc/05/52/67/344055267.db2.gz GUZIXGBVDABWBM-UHFFFAOYSA-N 0 0 180.211 0.136 10 0 ACAERN CC(C)(O)Cn1cc2c(n1)CNC2 148495841 344055282 /nfs/dbraw/zinc/05/52/82/344055282.db2.gz XSXPBVAAHWMVCS-UHFFFAOYSA-N 0 0 181.239 0.257 10 0 ACAERN Cc1cnc(=NN2CCOCC2)[nH]c1 148498187 344055299 /nfs/dbraw/zinc/05/52/99/344055299.db2.gz NESBAQABWVNYQB-UHFFFAOYSA-N 0 0 194.238 0.444 10 0 ACAERN CCNC(=O)NN1CCCC1 148491544 344055386 /nfs/dbraw/zinc/05/53/86/344055386.db2.gz VBRPBDTXLMYHJP-UHFFFAOYSA-N 0 0 157.217 0.316 10 0 ACAERN Cc1cc(C)cc([C@](C)(O)C(N)=O)c1 148506618 344055404 /nfs/dbraw/zinc/05/54/04/344055404.db2.gz FUQNLRZFSNGTRR-NSHDSACASA-N 0 0 193.246 0.996 10 0 ACAERN C[C@H](Nc1ncns1)[C@@H](C)O 148518784 344055418 /nfs/dbraw/zinc/05/54/18/344055418.db2.gz WOPVIYZQSUCOMZ-CRCLSJGQSA-N 0 0 173.241 0.719 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ncns1 148518356 344055437 /nfs/dbraw/zinc/05/54/37/344055437.db2.gz WOPVIYZQSUCOMZ-RFZPGFLSSA-N 0 0 173.241 0.719 10 0 ACAERN CNC(=O)C[C@H](C)OC 148583647 344055794 /nfs/dbraw/zinc/05/57/94/344055794.db2.gz CVIDJGRHAXDXKW-YFKPBYRVSA-N 0 0 131.175 0.157 10 0 ACAERN COC(=O)N1CCC(CCO)CC1 148565714 344055872 /nfs/dbraw/zinc/05/58/72/344055872.db2.gz GUXQQTYTHCSLBA-UHFFFAOYSA-N 0 0 187.239 0.847 10 0 ACAERN CC(=O)N1CCN[C@H](C(F)(F)F)C1 148566348 344055913 /nfs/dbraw/zinc/05/59/13/344055913.db2.gz SIIORZJXUPYBRI-LURJTMIESA-N 0 0 196.172 0.369 10 0 ACAERN CC(C)n1cn[nH]c1=O 148552949 344055979 /nfs/dbraw/zinc/05/59/79/344055979.db2.gz HBDHPSKSXDZHAG-UHFFFAOYSA-N 0 0 127.147 0.152 10 0 ACAERN CC(=O)N1CCN[C@@H](C(F)(F)F)C1 148561581 344055988 /nfs/dbraw/zinc/05/59/88/344055988.db2.gz SIIORZJXUPYBRI-ZCFIWIBFSA-N 0 0 196.172 0.369 10 0 ACAERN COC(CO[C@H](C)[C@@H](C)O)OC 148603969 344056355 /nfs/dbraw/zinc/05/63/55/344056355.db2.gz CXYUWQLMKJPGHO-RNFRBKRXSA-N 0 0 178.228 0.391 10 0 ACAERN COC(CO[C@@H](C)[C@@H](C)O)OC 148603842 344056378 /nfs/dbraw/zinc/05/63/78/344056378.db2.gz CXYUWQLMKJPGHO-RQJHMYQMSA-N 0 0 178.228 0.391 10 0 ACAERN COC(CO[C@@H](C)[C@H](C)O)OC 148604114 344056488 /nfs/dbraw/zinc/05/64/88/344056488.db2.gz CXYUWQLMKJPGHO-BQBZGAKWSA-N 0 0 178.228 0.391 10 0 ACAERN CC1(C)O[C@@]2(C)CC[C@@H]1[C@@H](O)[C@H]2O 148647413 344056970 /nfs/dbraw/zinc/05/69/70/344056970.db2.gz ZYIMYSPLJFAHIA-DQUBFYRCSA-N 0 0 186.251 0.686 10 0 ACAERN CN(C)n1c(=S)[nH]c2cccnc21 148660635 344056963 /nfs/dbraw/zinc/05/69/63/344056963.db2.gz LZUCNKCXJRGFCI-UHFFFAOYSA-N 0 0 194.263 0.918 10 0 ACAERN Cc1nn([C@H]2CC[N@@H+](C)C2)cc1N 148669107 344057012 /nfs/dbraw/zinc/05/70/12/344057012.db2.gz GQVKJAOMOMOKRO-QMMMGPOBSA-N 0 0 180.255 0.650 10 0 ACAERN CN(C)n1c(=S)[nH]c2cnccc21 148659119 344057044 /nfs/dbraw/zinc/05/70/44/344057044.db2.gz KPFCSPFOABNKPL-UHFFFAOYSA-N 0 0 194.263 0.918 10 0 ACAERN O=C1C[C@H](c2ccccc2)CN1CO 148648521 344057046 /nfs/dbraw/zinc/05/70/46/344057046.db2.gz GQQDOHYQZSIZJS-JTQLQIEISA-N 0 0 191.230 0.952 10 0 ACAERN CC(=O)c1nc2cncnc2[nH]1 148644253 344057070 /nfs/dbraw/zinc/05/70/70/344057070.db2.gz YSTZJMGFTGOUAN-UHFFFAOYSA-N 0 0 162.152 0.556 10 0 ACAERN CC1N=NC(=S)N1N(C)C 148629592 344057086 /nfs/dbraw/zinc/05/70/86/344057086.db2.gz JXRPBHORYJSHCZ-UHFFFAOYSA-N 0 0 158.230 0.073 10 0 ACAERN NNCc1cn2ccsc2n1 148656415 344057105 /nfs/dbraw/zinc/05/71/05/344057105.db2.gz ARPIOIKBVDKNQM-UHFFFAOYSA-N 0 0 168.225 0.359 10 0 ACAERN c1cnc(CN2CCOCC2)nc1 148634756 344057107 /nfs/dbraw/zinc/05/71/07/344057107.db2.gz ZZAKJDHNTDXSBH-UHFFFAOYSA-N 0 0 179.223 0.309 10 0 ACAERN CC(C)(C)N1CN=NC1=O 148634968 344057110 /nfs/dbraw/zinc/05/71/10/344057110.db2.gz KLPAOMWHZKXBTA-UHFFFAOYSA-N 0 0 141.174 0.739 10 0 ACAERN CCC1N=NC(=S)N1N(C)C 148628928 344057124 /nfs/dbraw/zinc/05/71/24/344057124.db2.gz ZKFROEWAPVYHDK-UHFFFAOYSA-N 0 0 172.257 0.327 10 0 ACAERN Cc1nn([C@@H]2CC[N@@H+](C)C2)cc1N 148669308 344057217 /nfs/dbraw/zinc/05/72/17/344057217.db2.gz GQVKJAOMOMOKRO-MRVPVSSYSA-N 0 0 180.255 0.650 10 0 ACAERN O=C1C[C@@H](c2ccccc2)CN1CO 148648335 344057223 /nfs/dbraw/zinc/05/72/23/344057223.db2.gz GQQDOHYQZSIZJS-SNVBAGLBSA-N 0 0 191.230 0.952 10 0 ACAERN CC(C)C1N=NC(=S)N1N(C)C 148630484 344057238 /nfs/dbraw/zinc/05/72/38/344057238.db2.gz SRZKZMVQNWLNGN-UHFFFAOYSA-N 0 0 186.284 0.888 10 0 ACAERN CN(C)N1C(=S)N=NC1C1CC1 148630290 344057259 /nfs/dbraw/zinc/05/72/59/344057259.db2.gz BEAJRMSVFWKKBE-UHFFFAOYSA-N 0 0 184.268 0.642 10 0 ACAERN CCO[C@H]1COCCC1(OC)OC 148639684 344057275 /nfs/dbraw/zinc/05/72/75/344057275.db2.gz NOZHXVXCCUGPGG-QMMMGPOBSA-N 0 0 190.239 0.801 10 0 ACAERN CCO[C@@H]1COCCC1(OC)OC 148639476 344057282 /nfs/dbraw/zinc/05/72/82/344057282.db2.gz NOZHXVXCCUGPGG-MRVPVSSYSA-N 0 0 190.239 0.801 10 0 ACAERN Cc1cc(N)ccc1O[C@@H](C)C(N)=O 148699133 344057572 /nfs/dbraw/zinc/05/75/72/344057572.db2.gz KUIHVGPEODSOJD-ZETCQYMHSA-N 0 0 194.234 0.830 10 0 ACAERN CC[C@H]([NH3+])C1(C(=O)[O-])CCC1 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/nfs/dbraw/zinc/07/82/96/344078296.db2.gz LFTSZFPJVCBQFN-VQVTYTSYSA-N 0 0 170.212 0.267 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]2COC(=O)N2)O1 150187293 344078310 /nfs/dbraw/zinc/07/83/10/344078310.db2.gz VBVSLDIEOLCMBP-VQVTYTSYSA-N 0 0 171.196 0.662 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H]2CNC(=O)C2)O1 150207191 344078357 /nfs/dbraw/zinc/07/83/57/344078357.db2.gz GZICRSYNVGJIHZ-PRJMDXOYSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]2CNC(=O)O2)O1 150189030 344078360 /nfs/dbraw/zinc/07/83/60/344078360.db2.gz BUJJSSSSYFYXKG-VQVTYTSYSA-N 0 0 171.196 0.662 10 0 ACAERN CC(C)CCn1[nH]cnc1=O 150201353 344078388 /nfs/dbraw/zinc/07/83/88/344078388.db2.gz UDBTXLSGCCYTFW-UHFFFAOYSA-N 0 0 155.201 0.618 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]2CNC(=O)O2)O1 150188588 344078425 /nfs/dbraw/zinc/07/84/25/344078425.db2.gz BUJJSSSSYFYXKG-QYNIQEEDSA-N 0 0 171.196 0.662 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]2CNC(=O)C2)O1 150206829 344078503 /nfs/dbraw/zinc/07/85/03/344078503.db2.gz GZICRSYNVGJIHZ-BWZBUEFSSA-N 0 0 169.224 0.690 10 0 ACAERN CN1CC(=O)Nc2c(N)cccc21 150243754 344078860 /nfs/dbraw/zinc/07/88/60/344078860.db2.gz HQWLHYFBGVTAMO-UHFFFAOYSA-N 0 0 177.207 0.657 10 0 ACAERN C[C@@H](C[C@@H](C)O)N1CCOC1=O 157235930 344101878 /nfs/dbraw/zinc/10/18/78/344101878.db2.gz HFVCGRQYEJFVST-NKWVEPMBSA-N 0 0 173.212 0.598 10 0 ACAERN NC(=O)Cc1ccc2n[nH]cc2c1 150278788 344079109 /nfs/dbraw/zinc/07/91/09/344079109.db2.gz AKLCKOVECNJIAM-UHFFFAOYSA-N 0 0 175.191 0.591 10 0 ACAERN Nc1ccc2c(c1)-n1nnnc1CO2 150287504 344079354 /nfs/dbraw/zinc/07/93/54/344079354.db2.gz LWCDQIOXKXLSOL-UHFFFAOYSA-N 0 0 189.178 0.137 10 0 ACAERN C[C@@H]1CC[C@H](c2[nH]c(=O)[nH]c2N)O1 150309060 344079571 /nfs/dbraw/zinc/07/95/71/344079571.db2.gz JFDDUDNSEVPNJW-HSUXUTPPSA-N 0 0 183.211 0.003 10 0 ACAERN COC(=O)[C@](C)(O)c1ccc(F)cn1 150300368 344079584 /nfs/dbraw/zinc/07/95/84/344079584.db2.gz LSYDFNBSLMNKMU-SECBINFHSA-N 0 0 199.181 0.601 10 0 ACAERN [NH3+][C@H](C[N-]C(=O)C(F)(F)F)C1CC1 150324719 344079587 /nfs/dbraw/zinc/07/95/87/344079587.db2.gz KSHWRAWDDOVZNN-RXMQYKEDSA-N 0 0 196.172 0.402 10 0 ACAERN Cc1ccc(C(=O)[O-])c(NN(C)C)[nH+]1 150326365 344079594 /nfs/dbraw/zinc/07/95/94/344079594.db2.gz DEEQSAREDVICAA-UHFFFAOYSA-N 0 0 195.222 0.977 10 0 ACAERN COC(=O)[C@@](C)(O)c1ccc(F)cn1 150300573 344079598 /nfs/dbraw/zinc/07/95/98/344079598.db2.gz LSYDFNBSLMNKMU-VIFPVBQESA-N 0 0 199.181 0.601 10 0 ACAERN Cn1cnnc1Cn1ccc(CO)c1 150307394 344079712 /nfs/dbraw/zinc/07/97/12/344079712.db2.gz CDCPWWAZCGPAHV-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN C[C@@H]1CC[C@@H](c2[nH]c(=O)[nH]c2N)O1 150309473 344079718 /nfs/dbraw/zinc/07/97/18/344079718.db2.gz JFDDUDNSEVPNJW-NGJCXOISSA-N 0 0 183.211 0.003 10 0 ACAERN Cc1cc[nH+]c(NN(C)C)c1C(=O)[O-] 150325648 344079728 /nfs/dbraw/zinc/07/97/28/344079728.db2.gz JKQMQZHQYTWBGM-UHFFFAOYSA-N 0 0 195.222 0.977 10 0 ACAERN C[C@@H]1CC[C@@H](c2c(N)[nH]c(=O)n2C)O1 150312079 344079742 /nfs/dbraw/zinc/07/97/42/344079742.db2.gz NZUWYPUABSZGAD-DSYKOEDSSA-N 0 0 197.238 0.345 10 0 ACAERN Cn1cnnc1Cn1ccc(C=O)c1 150304289 344079787 /nfs/dbraw/zinc/07/97/87/344079787.db2.gz UDLBQAZZNFNRHT-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN NCC(=O)c1ccc(F)cn1 150299745 344079799 /nfs/dbraw/zinc/07/97/99/344079799.db2.gz WXWIIJFTFCQPAM-UHFFFAOYSA-N 0 0 154.144 0.362 10 0 ACAERN O=c1[nH][nH]c2sccc12 150302638 344079809 /nfs/dbraw/zinc/07/98/09/344079809.db2.gz FBMNTCUBBANYRU-UHFFFAOYSA-N 0 0 140.167 0.918 10 0 ACAERN [NH3+][C@@H](C[N-]C(=O)C(F)(F)F)C1CC1 150324923 344079812 /nfs/dbraw/zinc/07/98/12/344079812.db2.gz KSHWRAWDDOVZNN-YFKPBYRVSA-N 0 0 196.172 0.402 10 0 ACAERN CN(C)n1cnc2cc(N)ccc21 150310096 344079838 /nfs/dbraw/zinc/07/98/38/344079838.db2.gz VVHPZMFHVXPXLU-UHFFFAOYSA-N 0 0 176.223 0.816 10 0 ACAERN C[C@@H]1CC[C@H](c2c(N)[nH]c(=O)n2C)O1 150311638 344079859 /nfs/dbraw/zinc/07/98/59/344079859.db2.gz NZUWYPUABSZGAD-FSDSQADBSA-N 0 0 197.238 0.345 10 0 ACAERN C[C@H]1C[C@H]([NH2+]CC(=O)[O-])CCN1C 155835790 344079965 /nfs/dbraw/zinc/07/99/65/344079965.db2.gz BQMKGSVMJNXECT-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN O=[PH]1OCCCO1 150348484 344080020 /nfs/dbraw/zinc/08/00/20/344080020.db2.gz XBRCCZCKPZJGEG-UHFFFAOYSA-N 0 0 122.060 0.813 10 0 ACAERN Nc1n[nH]c(-c2cccc(F)c2N)n1 155657436 344080204 /nfs/dbraw/zinc/08/02/04/344080204.db2.gz LXXOZYRMYCWJIU-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN C[C@@H]1C[C@@H]([NH2+]CC(=O)[O-])CCN1C 155835924 344080212 /nfs/dbraw/zinc/08/02/12/344080212.db2.gz BQMKGSVMJNXECT-SFYZADRCSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)(C)N1C(=S)N=NC1CO 155585681 344080256 /nfs/dbraw/zinc/08/02/56/344080256.db2.gz KUXYTCXVSRWICP-UHFFFAOYSA-N 0 0 187.268 0.814 10 0 ACAERN C[C@@H]1C[C@H]([NH2+]CC(=O)[O-])CCN1C 155835691 344080325 /nfs/dbraw/zinc/08/03/25/344080325.db2.gz BQMKGSVMJNXECT-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN COCCC(=O)C(=O)OC(C)(C)C 150331579 344080349 /nfs/dbraw/zinc/08/03/49/344080349.db2.gz PIDVFMBMTKIBSR-UHFFFAOYSA-N 0 0 188.223 0.934 10 0 ACAERN Cc1c(N)cccc1C(=O)NC#N 155564697 344080367 /nfs/dbraw/zinc/08/03/67/344080367.db2.gz RYOIDLZRXQLLSL-UHFFFAOYSA-N 0 0 175.191 0.788 10 0 ACAERN C[C@H]1C[C@H]1N1C(=S)N=NC1CO 155650329 344080393 /nfs/dbraw/zinc/08/03/93/344080393.db2.gz MEROIUSXNPGVJV-CRCLSJGQSA-N 0 0 185.252 0.640 10 0 ACAERN C[C@@H]1C[C@@H]1N1C(=S)N=NC1CO 155649965 344080398 /nfs/dbraw/zinc/08/03/98/344080398.db2.gz MEROIUSXNPGVJV-UHNVWZDZSA-N 0 0 185.252 0.640 10 0 ACAERN C[C@H]1C[C@@H]1N1C(=S)N=NC1CO 155650091 344080408 /nfs/dbraw/zinc/08/04/08/344080408.db2.gz MEROIUSXNPGVJV-WHFBIAKZSA-N 0 0 185.252 0.640 10 0 ACAERN CC1CN(S(=O)(=O)C(C)C)C1 150331328 344080412 /nfs/dbraw/zinc/08/04/12/344080412.db2.gz PSHORVCFFDPFSI-UHFFFAOYSA-N 0 0 177.269 0.676 10 0 ACAERN OCC1N=NC(=S)N1C1CCC1 155649833 344080416 /nfs/dbraw/zinc/08/04/16/344080416.db2.gz KQISNCJQVWWJQO-UHFFFAOYSA-N 0 0 185.252 0.784 10 0 ACAERN C[C@H]1C[C@@H]([NH2+]CC(=O)[O-])CCN1C 155836032 344080423 /nfs/dbraw/zinc/08/04/23/344080423.db2.gz BQMKGSVMJNXECT-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN CSC[C@H](C)N(C)C(N)=O 156157297 344080957 /nfs/dbraw/zinc/08/09/57/344080957.db2.gz VAIYZOFQUPRNLI-YFKPBYRVSA-N 0 0 162.258 0.748 10 0 ACAERN CSC[C@@H](C)N(C)C(N)=O 156157437 344081022 /nfs/dbraw/zinc/08/10/22/344081022.db2.gz VAIYZOFQUPRNLI-RXMQYKEDSA-N 0 0 162.258 0.748 10 0 ACAERN COC(=O)[C@@H](C)N(C)CCSC 156184924 344081031 /nfs/dbraw/zinc/08/10/31/344081031.db2.gz XCVBNMAKYXBXEH-SSDOTTSWSA-N 0 0 191.296 0.843 10 0 ACAERN CC(C)Cn1[nH]ccc1=O 156178599 344081144 /nfs/dbraw/zinc/08/11/44/344081144.db2.gz YPKYFKLUMFLRDX-UHFFFAOYSA-N 0 0 140.186 0.861 10 0 ACAERN Nc1nc(N)nc(C2CCC2)n1 156173379 344081173 /nfs/dbraw/zinc/08/11/73/344081173.db2.gz AHWRFVQWJLKFPZ-UHFFFAOYSA-N 0 0 165.200 0.304 10 0 ACAERN CSCCN(C)S(C)(=O)=O 156185193 344081299 /nfs/dbraw/zinc/08/12/99/344081299.db2.gz HWYWXIUATGPKPJ-UHFFFAOYSA-N 0 0 183.298 0.241 10 0 ACAERN O=C(c1cnccn1)C(F)F 156186579 344081755 /nfs/dbraw/zinc/08/17/55/344081755.db2.gz UOFMJOPAKWEWHH-UHFFFAOYSA-N 0 0 158.107 0.924 10 0 ACAERN COC[C@H](O)C(F)F 156189806 344081603 /nfs/dbraw/zinc/08/16/03/344081603.db2.gz JDLTXPKIEUDWLR-VKHMYHEASA-N 0 0 126.102 0.259 10 0 ACAERN COCC(=O)C(F)F 156186701 344081665 /nfs/dbraw/zinc/08/16/65/344081665.db2.gz PEBDYKIFKYPAON-UHFFFAOYSA-N 0 0 124.086 0.467 10 0 ACAERN O[C@H](c1cnccn1)C(F)F 156189678 344081676 /nfs/dbraw/zinc/08/16/76/344081676.db2.gz CPMMIGDHNBYUGP-RXMQYKEDSA-N 0 0 160.123 0.775 10 0 ACAERN Cc1nc2c(CO)ccnc2[nH]1 156201394 344081737 /nfs/dbraw/zinc/08/17/37/344081737.db2.gz PKHVAUKCNTYEFF-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN O[C@@H](c1cnccn1)C(F)F 156189559 344081834 /nfs/dbraw/zinc/08/18/34/344081834.db2.gz CPMMIGDHNBYUGP-YFKPBYRVSA-N 0 0 160.123 0.775 10 0 ACAERN CO[N-]C(=O)[C@H]([NH3+])C(C)(C)C 156200479 344081847 /nfs/dbraw/zinc/08/18/47/344081847.db2.gz RJGWATWWCZSOQV-YFKPBYRVSA-N 0 0 160.217 0.037 10 0 ACAERN CCOC[C@H](O)C(F)F 156191527 344081862 /nfs/dbraw/zinc/08/18/62/344081862.db2.gz FAFFJWBLWAHMRS-BYPYZUCNSA-N 0 0 140.129 0.649 10 0 ACAERN CCOC[C@@H](O)C(F)F 156191648 344081926 /nfs/dbraw/zinc/08/19/26/344081926.db2.gz FAFFJWBLWAHMRS-SCSAIBSYSA-N 0 0 140.129 0.649 10 0 ACAERN Cc1nn(C)c2nccc(N)c12 156199383 344082014 /nfs/dbraw/zinc/08/20/14/344082014.db2.gz PWGUBOYNMXNPIQ-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN COC[C@@H](O)C(F)F 156189915 344082025 /nfs/dbraw/zinc/08/20/25/344082025.db2.gz JDLTXPKIEUDWLR-GSVOUGTGSA-N 0 0 126.102 0.259 10 0 ACAERN Cn1ccnc1C(=O)C(F)F 156208551 344082085 /nfs/dbraw/zinc/08/20/85/344082085.db2.gz MCBMWZBZLNNQIY-UHFFFAOYSA-N 0 0 160.123 0.868 10 0 ACAERN OCCC[C@@H]1CSC[C@@H]1O 156226461 344082292 /nfs/dbraw/zinc/08/22/92/344082292.db2.gz DPNZLWUCOTZFKF-RQJHMYQMSA-N 0 0 162.254 0.483 10 0 ACAERN CCC[C@H]1CCN(S(N)(=O)=O)C1 157418027 344107062 /nfs/dbraw/zinc/10/70/62/344107062.db2.gz QNGVXDWCOLATNI-ZETCQYMHSA-N 0 0 192.284 0.312 10 0 ACAERN OCCC[C@@H]1CSC[C@H]1O 156226201 344082331 /nfs/dbraw/zinc/08/23/31/344082331.db2.gz DPNZLWUCOTZFKF-RNFRBKRXSA-N 0 0 162.254 0.483 10 0 ACAERN OCCC[C@H]1CSC[C@@H]1O 156226334 344082391 /nfs/dbraw/zinc/08/23/91/344082391.db2.gz DPNZLWUCOTZFKF-BQBZGAKWSA-N 0 0 162.254 0.483 10 0 ACAERN N#CNC(=O)c1cccc(F)c1N 156321451 344082438 /nfs/dbraw/zinc/08/24/38/344082438.db2.gz YHAWVBMLAVQYQX-UHFFFAOYSA-N 0 0 179.154 0.619 10 0 ACAERN O=c1[nH]ccnc1C1CC1 156240790 344082541 /nfs/dbraw/zinc/08/25/41/344082541.db2.gz FJRWONHQMAWRDD-UHFFFAOYSA-N 0 0 136.154 0.647 10 0 ACAERN CC(C)Cc1nccnc1NN 156243776 344082813 /nfs/dbraw/zinc/08/28/13/344082813.db2.gz KUKHYKSFERWLPL-UHFFFAOYSA-N 0 0 166.228 0.961 10 0 ACAERN CONC(=O)c1cccc(F)c1N 156305835 344082821 /nfs/dbraw/zinc/08/28/21/344082821.db2.gz ZTXRXLFRFKSPCG-UHFFFAOYSA-N 0 0 184.170 0.699 10 0 ACAERN OCCC[C@H]1CSC[C@H]1O 156226106 344082842 /nfs/dbraw/zinc/08/28/42/344082842.db2.gz DPNZLWUCOTZFKF-NKWVEPMBSA-N 0 0 162.254 0.483 10 0 ACAERN FC(F)C1(F)CNC1 156385905 344084433 /nfs/dbraw/zinc/08/44/33/344084433.db2.gz SFEZJDNRBVWBED-UHFFFAOYSA-N 0 0 125.093 0.563 10 0 ACAERN Cn1cc(C2(F)CNC2)cn1 156384326 344084511 /nfs/dbraw/zinc/08/45/11/344084511.db2.gz LVYYQIQEARVQKE-UHFFFAOYSA-N 0 0 155.176 0.188 10 0 ACAERN FC1(Cc2nccs2)CNC1 156384713 344084542 /nfs/dbraw/zinc/08/45/42/344084542.db2.gz VCCAHMIDBQYNRG-UHFFFAOYSA-N 0 0 172.228 0.997 10 0 ACAERN Cn1ccc(CC2(F)CNC2)n1 156387397 344084551 /nfs/dbraw/zinc/08/45/51/344084551.db2.gz KKKAOMFQKBUZIJ-UHFFFAOYSA-N 0 0 169.203 0.274 10 0 ACAERN FC1(Cc2ccccn2)CNC1 156384066 344084582 /nfs/dbraw/zinc/08/45/82/344084582.db2.gz RPMYXHZIHNWYBX-UHFFFAOYSA-N 0 0 166.199 0.936 10 0 ACAERN FC1(c2cnccn2)CNC1 156389911 344085172 /nfs/dbraw/zinc/08/51/72/344085172.db2.gz WWRXFHDERDQSON-UHFFFAOYSA-N 0 0 153.160 0.245 10 0 ACAERN FC1(c2cccnc2)CNC1 156390294 344085180 /nfs/dbraw/zinc/08/51/80/344085180.db2.gz NQUBHXHZROPXRR-UHFFFAOYSA-N 0 0 152.172 0.850 10 0 ACAERN Cn1cc(CC2(F)CNC2)cn1 156390682 344085291 /nfs/dbraw/zinc/08/52/91/344085291.db2.gz ZSNMYXUINKZJGP-UHFFFAOYSA-N 0 0 169.203 0.274 10 0 ACAERN Nc1ccncc1C1(F)CNC1 156392406 344085358 /nfs/dbraw/zinc/08/53/58/344085358.db2.gz UXOKTPZUSUCWSC-UHFFFAOYSA-N 0 0 167.187 0.432 10 0 ACAERN Fc1cncc(C2(F)CNC2)c1 156393068 344085419 /nfs/dbraw/zinc/08/54/19/344085419.db2.gz UVXPVOUBKABKNC-UHFFFAOYSA-N 0 0 170.162 0.989 10 0 ACAERN Cn1ccnc1CC1(F)CNC1 156395449 344085504 /nfs/dbraw/zinc/08/55/04/344085504.db2.gz YKASNDUDZZIWLZ-UHFFFAOYSA-N 0 0 169.203 0.274 10 0 ACAERN Nc1ncccc1C1(F)CNC1 156397202 344085518 /nfs/dbraw/zinc/08/55/18/344085518.db2.gz DBPNNZPVPZRQRM-UHFFFAOYSA-N 0 0 167.187 0.432 10 0 ACAERN FC1(Cc2ccncc2)CNC1 156394349 344085556 /nfs/dbraw/zinc/08/55/56/344085556.db2.gz SZCIUMPFFVODKG-UHFFFAOYSA-N 0 0 166.199 0.936 10 0 ACAERN CCn1cc(C2(F)CNC2)cn1 156393196 344085572 /nfs/dbraw/zinc/08/55/72/344085572.db2.gz AYSUCGKXDZDXHD-UHFFFAOYSA-N 0 0 169.203 0.671 10 0 ACAERN CCn1nccc1C1(F)CNC1 156391606 344085581 /nfs/dbraw/zinc/08/55/81/344085581.db2.gz WQEOYOJGUOVHKS-UHFFFAOYSA-N 0 0 169.203 0.671 10 0 ACAERN CCn1ccnc1C1(F)CNC1 156395172 344085644 /nfs/dbraw/zinc/08/56/44/344085644.db2.gz LKLBBPVIUDWANV-UHFFFAOYSA-N 0 0 169.203 0.671 10 0 ACAERN FC1(c2cncnc2)CNC1 156389145 344085681 /nfs/dbraw/zinc/08/56/81/344085681.db2.gz DAUZAHHPWNSZAZ-UHFFFAOYSA-N 0 0 153.160 0.245 10 0 ACAERN C[C@]1(c2ccc(F)cn2)CC(=O)N1 156496698 344089440 /nfs/dbraw/zinc/08/94/40/344089440.db2.gz DFOBBVJGMPOWGX-SECBINFHSA-N 0 0 180.182 0.956 10 0 ACAERN C[C@@]1(c2ccc(F)cn2)CC(=O)N1 156496822 344089728 /nfs/dbraw/zinc/08/97/28/344089728.db2.gz DFOBBVJGMPOWGX-VIFPVBQESA-N 0 0 180.182 0.956 10 0 ACAERN COC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 156531587 344089969 /nfs/dbraw/zinc/08/99/69/344089969.db2.gz DKGRWWHRCQCGHK-RNJXMRFFSA-N 0 0 185.223 0.456 10 0 ACAERN CCOC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 156527488 344090058 /nfs/dbraw/zinc/09/00/58/344090058.db2.gz JAEVILVEXTVMAA-YIZRAAEISA-N 0 0 199.250 0.846 10 0 ACAERN CCOC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 156527730 344090312 /nfs/dbraw/zinc/09/03/12/344090312.db2.gz JAEVILVEXTVMAA-DJLDLDEBSA-N 0 0 199.250 0.846 10 0 ACAERN CNC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 156525164 344090375 /nfs/dbraw/zinc/09/03/75/344090375.db2.gz AJAIKIYFLZHXAV-XLPZGREQSA-N 0 0 184.239 0.029 10 0 ACAERN C[C@]1(c2ccc(F)cn2)CNC(=O)C1 156546941 344090658 /nfs/dbraw/zinc/09/06/58/344090658.db2.gz NCHXRPOWZJJFCO-SNVBAGLBSA-N 0 0 194.209 0.998 10 0 ACAERN COc1nc(Br)no1 156571000 344090906 /nfs/dbraw/zinc/09/09/06/344090906.db2.gz RPJGGIOIJFJZJU-UHFFFAOYSA-N 0 0 178.973 0.841 10 0 ACAERN C[C@@H](O)C[N@H+](C)C[C@H]1CCCO1 156557225 344090925 /nfs/dbraw/zinc/09/09/25/344090925.db2.gz ABXCWBBYUUBPSZ-RKDXNWHRSA-N 0 0 173.256 0.478 10 0 ACAERN COCc1nc(Br)no1 156570313 344091008 /nfs/dbraw/zinc/09/10/08/344091008.db2.gz HTZIDEFKTFQZFP-UHFFFAOYSA-N 0 0 193.000 0.979 10 0 ACAERN O=C(CO)c1ccc(F)cn1 156595358 344091254 /nfs/dbraw/zinc/09/12/54/344091254.db2.gz SHEONVQFKWOKDY-UHFFFAOYSA-N 0 0 155.128 0.396 10 0 ACAERN COCCc1nc(Cl)no1 156590176 344091283 /nfs/dbraw/zinc/09/12/83/344091283.db2.gz BOCHKNWVGHUQRK-UHFFFAOYSA-N 0 0 162.576 0.912 10 0 ACAERN CS(=O)(=O)Cc1nc(Cl)no1 156590565 344091311 /nfs/dbraw/zinc/09/13/11/344091311.db2.gz YWZHTMAIHQQXKM-UHFFFAOYSA-N 0 0 196.615 0.268 10 0 ACAERN Clc1noc([C@@H]2COCCO2)n1 156588457 344091388 /nfs/dbraw/zinc/09/13/88/344091388.db2.gz GMFCTEOOFQSSKK-BYPYZUCNSA-N 0 0 190.586 0.811 10 0 ACAERN Clc1noc([C@H]2COCCO2)n1 156588572 344091418 /nfs/dbraw/zinc/09/14/18/344091418.db2.gz GMFCTEOOFQSSKK-SCSAIBSYSA-N 0 0 190.586 0.811 10 0 ACAERN Clc1noc(-c2cn[nH]n2)n1 156590845 344091612 /nfs/dbraw/zinc/09/16/12/344091612.db2.gz PLVZUNLEMQDYON-UHFFFAOYSA-N 0 0 171.547 0.508 10 0 ACAERN COc1nc(Cl)no1 156586064 344091635 /nfs/dbraw/zinc/09/16/35/344091635.db2.gz PSKWXLVQBBLFON-UHFFFAOYSA-N 0 0 134.522 0.732 10 0 ACAERN Ic1ncon1 156613891 344091769 /nfs/dbraw/zinc/09/17/69/344091769.db2.gz RUBGAEMGCQLQFH-UHFFFAOYSA-N 0 0 195.947 0.674 10 0 ACAERN NS(=O)(=O)Nc1ccsc1 156618088 344092028 /nfs/dbraw/zinc/09/20/28/344092028.db2.gz VITIDUCANNDVBY-UHFFFAOYSA-N 0 0 178.238 0.364 10 0 ACAERN Cn1cc(CC(=O)C(F)F)cn1 156618395 344092072 /nfs/dbraw/zinc/09/20/72/344092072.db2.gz PGBZYNTWJQCXBU-UHFFFAOYSA-N 0 0 174.150 0.797 10 0 ACAERN O=CC(=O)c1ccc(F)cn1 156598478 344092178 /nfs/dbraw/zinc/09/21/78/344092178.db2.gz PHSRPKWWRUVIHZ-UHFFFAOYSA-N 0 0 153.112 0.602 10 0 ACAERN O=C(c1cncnc1)C(F)F 156627141 344092890 /nfs/dbraw/zinc/09/28/90/344092890.db2.gz WUTOOZMZCRGVSF-UHFFFAOYSA-N 0 0 158.107 0.924 10 0 ACAERN Cn1ccc(C[C@@H](O)C(F)F)n1 156670133 344093145 /nfs/dbraw/zinc/09/31/45/344093145.db2.gz OAWYMGRMKTXGHQ-ZCFIWIBFSA-N 0 0 176.166 0.589 10 0 ACAERN Cc1nn(C)c2nccc(NN)c12 156677099 344093179 /nfs/dbraw/zinc/09/31/79/344093179.db2.gz WTUKPQOMLVLGJG-UHFFFAOYSA-N 0 0 177.211 0.562 10 0 ACAERN CNc1c(N)cccc1C(N)=O 156670807 344093225 /nfs/dbraw/zinc/09/32/25/344093225.db2.gz IGZXWNHCNGFMSJ-UHFFFAOYSA-N 0 0 165.196 0.409 10 0 ACAERN COC[C@H](O)C(F)(F)Cl 156650485 344093238 /nfs/dbraw/zinc/09/32/38/344093238.db2.gz RXVUTVRPHLUARI-VKHMYHEASA-N 0 0 160.547 0.825 10 0 ACAERN Nc1ncccc1[C@H](O)C(F)F 156669466 344093266 /nfs/dbraw/zinc/09/32/66/344093266.db2.gz ZSGBECHDETTWGO-YFKPBYRVSA-N 0 0 174.150 0.962 10 0 ACAERN Cn1ccnc1[C@@H](O)C(F)F 156663030 344093274 /nfs/dbraw/zinc/09/32/74/344093274.db2.gz FQIWSGLJAFIGDY-BYPYZUCNSA-N 0 0 162.139 0.719 10 0 ACAERN Cn1ccc(C[C@H](O)C(F)F)n1 156670041 344093353 /nfs/dbraw/zinc/09/33/53/344093353.db2.gz OAWYMGRMKTXGHQ-LURJTMIESA-N 0 0 176.166 0.589 10 0 ACAERN COC[C@@H](O)C(F)(F)Cl 156650627 344093363 /nfs/dbraw/zinc/09/33/63/344093363.db2.gz RXVUTVRPHLUARI-GSVOUGTGSA-N 0 0 160.547 0.825 10 0 ACAERN O[C@H](c1cncnc1)C(F)F 156664118 344093374 /nfs/dbraw/zinc/09/33/74/344093374.db2.gz KMAZZBJXEZJOHI-RXMQYKEDSA-N 0 0 160.123 0.775 10 0 ACAERN Cn1ccnc1[C@H](O)C(F)F 156662934 344093397 /nfs/dbraw/zinc/09/33/97/344093397.db2.gz FQIWSGLJAFIGDY-SCSAIBSYSA-N 0 0 162.139 0.719 10 0 ACAERN Cn1nccc1[C@H](O)C(F)F 156665608 344093470 /nfs/dbraw/zinc/09/34/70/344093470.db2.gz HLSANAJOBBMJHW-YFKPBYRVSA-N 0 0 162.139 0.719 10 0 ACAERN C[C@H](O)C(=O)c1ccc(F)cn1 156691038 344093945 /nfs/dbraw/zinc/09/39/45/344093945.db2.gz IXDVLMBZAWQGTF-YFKPBYRVSA-N 0 0 169.155 0.784 10 0 ACAERN C[C@@H](N)C(=O)c1ccc(F)cn1 156687077 344094129 /nfs/dbraw/zinc/09/41/29/344094129.db2.gz NAZZEXDCYCFUGU-RXMQYKEDSA-N 0 0 168.171 0.751 10 0 ACAERN C[C@H](N)C(=O)c1ccc(F)cn1 156686941 344094186 /nfs/dbraw/zinc/09/41/86/344094186.db2.gz NAZZEXDCYCFUGU-YFKPBYRVSA-N 0 0 168.171 0.751 10 0 ACAERN CCNc1nncn1CC 156774158 344095225 /nfs/dbraw/zinc/09/52/25/344095225.db2.gz MMNOPEYIGRIMTH-UHFFFAOYSA-N 0 0 140.190 0.730 10 0 ACAERN CCCc1nnc(NC)n1C 156770924 344095226 /nfs/dbraw/zinc/09/52/26/344095226.db2.gz ROXBGDIRCVADDT-UHFFFAOYSA-N 0 0 154.217 0.809 10 0 ACAERN CCNc1nnc(OC)n1CC 156774597 344095227 /nfs/dbraw/zinc/09/52/27/344095227.db2.gz MNXQRTKKTBNRKU-UHFFFAOYSA-N 0 0 170.216 0.738 10 0 ACAERN CNc1nnc([C@@H]2C[C@@H]2C)n1C 156772419 344095205 /nfs/dbraw/zinc/09/52/05/344095205.db2.gz LZZBPBWRLGTDNM-NTSWFWBYSA-N 0 0 166.228 0.980 10 0 ACAERN CNc1nnc(CCOC)n1C 156773265 344095273 /nfs/dbraw/zinc/09/52/73/344095273.db2.gz FVAHZAILBAYNRB-UHFFFAOYSA-N 0 0 170.216 0.046 10 0 ACAERN CNc1nnc([C@H]2C[C@H]2C)n1C 156771990 344095277 /nfs/dbraw/zinc/09/52/77/344095277.db2.gz LZZBPBWRLGTDNM-RITPCOANSA-N 0 0 166.228 0.980 10 0 ACAERN CNc1nnc([C@@H]2C[C@H]2C)n1C 156772277 344095290 /nfs/dbraw/zinc/09/52/90/344095290.db2.gz LZZBPBWRLGTDNM-PHDIDXHHSA-N 0 0 166.228 0.980 10 0 ACAERN CCNc1nnc(N)n1CC 156777701 344095302 /nfs/dbraw/zinc/09/53/02/344095302.db2.gz HVXIWJIPBSHEIJ-UHFFFAOYSA-N 0 0 155.205 0.312 10 0 ACAERN CC(C)OCc1nnc(N)o1 156780279 344095304 /nfs/dbraw/zinc/09/53/04/344095304.db2.gz LGZGWDKUBZAQRS-UHFFFAOYSA-N 0 0 157.173 0.577 10 0 ACAERN CC(C)(C)OCc1nc(N)n[nH]1 156779819 344095320 /nfs/dbraw/zinc/09/53/20/344095320.db2.gz KJBCDXPZAUJFOA-UHFFFAOYSA-N 0 0 170.216 0.702 10 0 ACAERN CNc1nnc(CC2CC2)n1C 156771557 344095321 /nfs/dbraw/zinc/09/53/21/344095321.db2.gz OJEUBFFLRGUBEU-UHFFFAOYSA-N 0 0 166.228 0.809 10 0 ACAERN CCOCc1nnc(NC)n1C 156771232 344095354 /nfs/dbraw/zinc/09/53/54/344095354.db2.gz MQJIYCWPJURFQL-UHFFFAOYSA-N 0 0 170.216 0.393 10 0 ACAERN CNc1nnc([C@H]2C[C@@H]2C)n1C 156772137 344095363 /nfs/dbraw/zinc/09/53/63/344095363.db2.gz LZZBPBWRLGTDNM-WDSKDSINSA-N 0 0 166.228 0.980 10 0 ACAERN CCOc1nnc(NC)n1C 156771079 344095374 /nfs/dbraw/zinc/09/53/74/344095374.db2.gz HIZJGIVDIOARKL-UHFFFAOYSA-N 0 0 156.189 0.256 10 0 ACAERN CNc1nnc(C(C)(C)O)n1C 156773557 344095379 /nfs/dbraw/zinc/09/53/79/344095379.db2.gz WBECXZPWTYQWQC-UHFFFAOYSA-N 0 0 170.216 0.084 10 0 ACAERN CNc1nnc(CSC)n1C 156770785 344095399 /nfs/dbraw/zinc/09/53/99/344095399.db2.gz VWOAGEVLDVVXHG-UHFFFAOYSA-N 0 0 172.257 0.720 10 0 ACAERN CNCc1noc(C(F)F)n1 156768827 344095402 /nfs/dbraw/zinc/09/54/02/344095402.db2.gz XVDMIUCAPJRFKS-UHFFFAOYSA-N 0 0 163.127 0.727 10 0 ACAERN CCNc1nnc(CO)n1CC 156774454 344095432 /nfs/dbraw/zinc/09/54/32/344095432.db2.gz XTYMAEWYLXSIIF-UHFFFAOYSA-N 0 0 170.216 0.222 10 0 ACAERN CC(C)OCc1nc(N)n[nH]1 156779667 344095435 /nfs/dbraw/zinc/09/54/35/344095435.db2.gz ZXRMDXBKPGZVEE-UHFFFAOYSA-N 0 0 156.189 0.312 10 0 ACAERN CC(C)(C)OCc1nnc(N)o1 156780122 344095466 /nfs/dbraw/zinc/09/54/66/344095466.db2.gz DGJOTOALLJKISK-UHFFFAOYSA-N 0 0 171.200 0.967 10 0 ACAERN COC(=O)c1nnc(C2CC2)o1 156816121 344095707 /nfs/dbraw/zinc/09/57/07/344095707.db2.gz DDLFBUSOFKARJI-UHFFFAOYSA-N 0 0 168.152 0.734 10 0 ACAERN CC(C)OCc1nc(N)no1 156785028 344095742 /nfs/dbraw/zinc/09/57/42/344095742.db2.gz AUKRVOZUONCNRJ-UHFFFAOYSA-N 0 0 157.173 0.577 10 0 ACAERN CCc1nnc(C(=O)OC)o1 156815801 344095752 /nfs/dbraw/zinc/09/57/52/344095752.db2.gz LXUYQJQUGYLUFY-UHFFFAOYSA-N 0 0 156.141 0.419 10 0 ACAERN COC(=O)C(=O)N1CC[C@H](C)C1 156808400 344095774 /nfs/dbraw/zinc/09/57/74/344095774.db2.gz KEEGXZKXVOKGCA-LURJTMIESA-N 0 0 171.196 0.028 10 0 ACAERN COC(=O)C(=O)Nc1ccsc1 156812080 344095798 /nfs/dbraw/zinc/09/57/98/344095798.db2.gz AQSGVOONIAZMHP-UHFFFAOYSA-N 0 0 185.204 0.860 10 0 ACAERN COC(=O)C(=O)N1CC[C@@H](C)C1 156808273 344095808 /nfs/dbraw/zinc/09/58/08/344095808.db2.gz KEEGXZKXVOKGCA-ZCFIWIBFSA-N 0 0 171.196 0.028 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CC1(C)C 156808996 344095847 /nfs/dbraw/zinc/09/58/47/344095847.db2.gz MZMCIONKDOEWEM-RXMQYKEDSA-N 0 0 171.196 0.074 10 0 ACAERN COC(=O)C(=O)N[C@H]1CC1(C)C 156808861 344095885 /nfs/dbraw/zinc/09/58/85/344095885.db2.gz MZMCIONKDOEWEM-YFKPBYRVSA-N 0 0 171.196 0.074 10 0 ACAERN N[C@H](CO)c1noc(C(F)(F)F)n1 156794008 344095888 /nfs/dbraw/zinc/09/58/88/344095888.db2.gz ZWKUEEMURNDECI-UWTATZPHSA-N 0 0 197.116 0.081 10 0 ACAERN N[C@@H](CO)c1noc(C(F)(F)F)n1 156793881 344095937 /nfs/dbraw/zinc/09/59/37/344095937.db2.gz ZWKUEEMURNDECI-REOHCLBHSA-N 0 0 197.116 0.081 10 0 ACAERN N#CNCC1(CCO)CC1 156795721 344096037 /nfs/dbraw/zinc/09/60/37/344096037.db2.gz YXYHPJOWGYAUIV-UHFFFAOYSA-N 0 0 140.186 0.220 10 0 ACAERN NN=c1[nH]ccn2nccc12 156922329 344097597 /nfs/dbraw/zinc/09/75/97/344097597.db2.gz ACYGQZPEHHEYAU-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN CN(C)N[C@@H]1C[C@@H](O)C1(C)C 156923911 344097620 /nfs/dbraw/zinc/09/76/20/344097620.db2.gz WHKMBYWOSWMPHP-RNFRBKRXSA-N 0 0 158.245 0.212 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1NO 156921758 344097623 /nfs/dbraw/zinc/09/76/23/344097623.db2.gz UIOLZKWFFXCHHY-UHNVWZDZSA-N 0 0 131.175 0.125 10 0 ACAERN CN(C)N[C@H]1C[C@@H](O)C1(C)C 156924058 344097691 /nfs/dbraw/zinc/09/76/91/344097691.db2.gz WHKMBYWOSWMPHP-NKWVEPMBSA-N 0 0 158.245 0.212 10 0 ACAERN CN(C)N[C@H]1C[C@H](O)C1(C)C 156923757 344097709 /nfs/dbraw/zinc/09/77/09/344097709.db2.gz WHKMBYWOSWMPHP-BQBZGAKWSA-N 0 0 158.245 0.212 10 0 ACAERN CC1(C)[C@@H](NO)C[C@H]1O 156922190 344097738 /nfs/dbraw/zinc/09/77/38/344097738.db2.gz UIOLZKWFFXCHHY-CRCLSJGQSA-N 0 0 131.175 0.125 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1NO 156922034 344097761 /nfs/dbraw/zinc/09/77/61/344097761.db2.gz UIOLZKWFFXCHHY-RFZPGFLSSA-N 0 0 131.175 0.125 10 0 ACAERN CON[C@@H]1C[C@@H](O)C1(C)C 156922684 344097779 /nfs/dbraw/zinc/09/77/79/344097779.db2.gz YHELEGKSRLULDS-PHDIDXHHSA-N 0 0 145.202 0.297 10 0 ACAERN Cc1cc2c(=NN)[nH]ccn2n1 156922189 344097789 /nfs/dbraw/zinc/09/77/89/344097789.db2.gz TZCJOEYWRFEMMJ-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1NO 156921897 344097794 /nfs/dbraw/zinc/09/77/94/344097794.db2.gz UIOLZKWFFXCHHY-WHFBIAKZSA-N 0 0 131.175 0.125 10 0 ACAERN CON[C@H]1C[C@@H](O)C1(C)C 156922840 344097797 /nfs/dbraw/zinc/09/77/97/344097797.db2.gz YHELEGKSRLULDS-NTSWFWBYSA-N 0 0 145.202 0.297 10 0 ACAERN CCON[C@H]1C[C@H](O)C1(C)C 156923144 344097811 /nfs/dbraw/zinc/09/78/11/344097811.db2.gz BZPAJMJXNOLZAN-BQBZGAKWSA-N 0 0 159.229 0.687 10 0 ACAERN CON[C@@H]1C[C@H](O)C1(C)C 156922367 344097822 /nfs/dbraw/zinc/09/78/22/344097822.db2.gz YHELEGKSRLULDS-RITPCOANSA-N 0 0 145.202 0.297 10 0 ACAERN OCCCNc1nccn2nccc12 156936555 344097826 /nfs/dbraw/zinc/09/78/26/344097826.db2.gz ZIQNQJPXFZGELG-UHFFFAOYSA-N 0 0 192.222 0.524 10 0 ACAERN CNc1nccn2nccc12 156930804 344097886 /nfs/dbraw/zinc/09/78/86/344097886.db2.gz WBUYEJHHIIUWPU-UHFFFAOYSA-N 0 0 148.169 0.771 10 0 ACAERN CCON[C@H]1C[C@@H](O)C1(C)C 156923447 344097918 /nfs/dbraw/zinc/09/79/18/344097918.db2.gz BZPAJMJXNOLZAN-NKWVEPMBSA-N 0 0 159.229 0.687 10 0 ACAERN Cc1cc2c(N)nccn2n1 156937366 344097928 /nfs/dbraw/zinc/09/79/28/344097928.db2.gz QBRMKQMZOYFYRU-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN OCCNc1nccn2nccc12 156936226 344097936 /nfs/dbraw/zinc/09/79/36/344097936.db2.gz UBURXNHWYLHXTC-UHFFFAOYSA-N 0 0 178.195 0.134 10 0 ACAERN CN(C)N[C@@H]1C[C@H](O)C1(C)C 156923610 344097956 /nfs/dbraw/zinc/09/79/56/344097956.db2.gz WHKMBYWOSWMPHP-RQJHMYQMSA-N 0 0 158.245 0.212 10 0 ACAERN CCON[C@@H]1C[C@@H](O)C1(C)C 156923300 344097959 /nfs/dbraw/zinc/09/79/59/344097959.db2.gz BZPAJMJXNOLZAN-RNFRBKRXSA-N 0 0 159.229 0.687 10 0 ACAERN CCON[C@@H]1C[C@H](O)C1(C)C 156922991 344098020 /nfs/dbraw/zinc/09/80/20/344098020.db2.gz BZPAJMJXNOLZAN-RQJHMYQMSA-N 0 0 159.229 0.687 10 0 ACAERN CCc1cc(=O)n2c(n1)NCC2 156976117 344098232 /nfs/dbraw/zinc/09/82/32/344098232.db2.gz WTCNWERDIZVZAG-UHFFFAOYSA-N 0 0 165.196 0.231 10 0 ACAERN NS(=O)(=O)Cc1ccncc1F 156962670 344098283 /nfs/dbraw/zinc/09/82/83/344098283.db2.gz AXIDQPKBWFXDSY-UHFFFAOYSA-N 0 0 190.199 0.009 10 0 ACAERN NC(=S)Cc1cncs1 156977335 344098333 /nfs/dbraw/zinc/09/83/33/344098333.db2.gz XPOKUPURRSWEFK-UHFFFAOYSA-N 0 0 158.251 0.972 10 0 ACAERN Cc1ncsc1CS(N)(=O)=O 156966607 344098345 /nfs/dbraw/zinc/09/83/45/344098345.db2.gz LZYNMUGGIMCOJO-UHFFFAOYSA-N 0 0 192.265 0.240 10 0 ACAERN Cc1nc2n(c(=O)c1C)CCN2 156975210 344098382 /nfs/dbraw/zinc/09/83/82/344098382.db2.gz NGNOEROYVOIDIH-UHFFFAOYSA-N 0 0 165.196 0.286 10 0 ACAERN Cc1ccc(CS(N)(=O)=O)cn1 156966762 344098540 /nfs/dbraw/zinc/09/85/40/344098540.db2.gz QWPNRESIJPSMJM-UHFFFAOYSA-N 0 0 186.236 0.179 10 0 ACAERN CCc1cc(NC(=O)[C@H](C)OC)n[nH]1 156986483 344098855 /nfs/dbraw/zinc/09/88/55/344098855.db2.gz LAJCHXMUVRUNDI-LURJTMIESA-N 0 0 197.238 0.946 10 0 ACAERN CCOCC(=O)Nc1cc(CC)[nH]n1 156983827 344098912 /nfs/dbraw/zinc/09/89/12/344098912.db2.gz OZPFOSYHYMABMU-UHFFFAOYSA-N 0 0 197.238 0.947 10 0 ACAERN CCc1cc(NC(=O)COC)n[nH]1 156983687 344098977 /nfs/dbraw/zinc/09/89/77/344098977.db2.gz OXCAATBCPHWMKC-UHFFFAOYSA-N 0 0 183.211 0.557 10 0 ACAERN CCc1cc(NC(=O)[C@@H](C)OC)n[nH]1 156986345 344099015 /nfs/dbraw/zinc/09/90/15/344099015.db2.gz LAJCHXMUVRUNDI-ZCFIWIBFSA-N 0 0 197.238 0.946 10 0 ACAERN FC1(Cc2cncs2)CNC1 157065481 344099878 /nfs/dbraw/zinc/09/98/78/344099878.db2.gz YQMLGWUDVRINSJ-UHFFFAOYSA-N 0 0 172.228 0.997 10 0 ACAERN Cc1cc(N)cc(NCCO)c1 157068409 344099939 /nfs/dbraw/zinc/09/99/39/344099939.db2.gz QNHZHFSLKXNGEH-UHFFFAOYSA-N 0 0 166.224 0.981 10 0 ACAERN Cc1cccnc1CON 157071845 344100004 /nfs/dbraw/zinc/10/00/04/344100004.db2.gz ZOYBEYWMOVJZLQ-UHFFFAOYSA-N 0 0 138.170 0.780 10 0 ACAERN CSCCN(C)CC(C)=O 157128399 344100301 /nfs/dbraw/zinc/10/03/01/344100301.db2.gz GNIWBRMMOPUSOR-UHFFFAOYSA-N 0 0 161.270 0.870 10 0 ACAERN O=c1cc[nH]n1-c1ccncc1 157077924 344100363 /nfs/dbraw/zinc/10/03/63/344100363.db2.gz HGZFOFFBBJDUQQ-UHFFFAOYSA-N 0 0 161.164 0.973 10 0 ACAERN CCCc1cc(NC(=O)COC)n[nH]1 157126105 344100404 /nfs/dbraw/zinc/10/04/04/344100404.db2.gz GDFPPBWWBHHYFE-UHFFFAOYSA-N 0 0 197.238 0.947 10 0 ACAERN O=C(Cc1cccnc1)c1nc[nH]n1 157124507 344100521 /nfs/dbraw/zinc/10/05/21/344100521.db2.gz AILHWLMVJJYPOZ-UHFFFAOYSA-N 0 0 188.190 0.625 10 0 ACAERN COCCC(=O)Nc1n[nH]cc1C 157178318 344100873 /nfs/dbraw/zinc/10/08/73/344100873.db2.gz YNSRVJRTMGCPQW-UHFFFAOYSA-N 0 0 183.211 0.693 10 0 ACAERN CO[C@H](C)C(=O)Nc1n[nH]cc1C 157193374 344101035 /nfs/dbraw/zinc/10/10/35/344101035.db2.gz DTXHXJIFRPAJSS-ZCFIWIBFSA-N 0 0 183.211 0.692 10 0 ACAERN CC(=O)Nc1n[nH]cc1C 157185205 344100912 /nfs/dbraw/zinc/10/09/12/344100912.db2.gz KFLKHNNAEVMXAC-UHFFFAOYSA-N 0 0 139.158 0.677 10 0 ACAERN CCCNC(=O)NCC1(C)COC1 157149750 344100951 /nfs/dbraw/zinc/10/09/51/344100951.db2.gz CMZDICVXIJSARX-UHFFFAOYSA-N 0 0 186.255 0.732 10 0 ACAERN O[C@H](Cc1cccnc1)c1nc[nH]n1 157142431 344100983 /nfs/dbraw/zinc/10/09/83/344100983.db2.gz OTLSEOZKNJRQSJ-MRVPVSSYSA-N 0 0 190.206 0.476 10 0 ACAERN O[C@@H](Cc1cccnc1)c1cn[nH]n1 157151922 344100993 /nfs/dbraw/zinc/10/09/93/344100993.db2.gz SLOQTCJZLUJTMP-VIFPVBQESA-N 0 0 190.206 0.476 10 0 ACAERN Cc1c[nH]nc1NC(=O)c1cc[nH]n1 157186615 344101005 /nfs/dbraw/zinc/10/10/05/344101005.db2.gz HMIVIRAFVFWLLV-UHFFFAOYSA-N 0 0 191.194 0.694 10 0 ACAERN CO[C@@H](C)C(=O)Nc1n[nH]cc1C 157193506 344101014 /nfs/dbraw/zinc/10/10/14/344101014.db2.gz DTXHXJIFRPAJSS-LURJTMIESA-N 0 0 183.211 0.692 10 0 ACAERN Cc1c[nH]nc1NC(=O)[C@H]1CCOC1 157193833 344101020 /nfs/dbraw/zinc/10/10/20/344101020.db2.gz OBTQCRQYWNDLML-ZETCQYMHSA-N 0 0 195.222 0.693 10 0 ACAERN Cc1c[nH]nc1NC(=O)[C@@H]1CCOC1 157193694 344101074 /nfs/dbraw/zinc/10/10/74/344101074.db2.gz OBTQCRQYWNDLML-SSDOTTSWSA-N 0 0 195.222 0.693 10 0 ACAERN COC(=O)NCC1(C)COC1 157148429 344101144 /nfs/dbraw/zinc/10/11/44/344101144.db2.gz JHNYMRJORCDGEX-UHFFFAOYSA-N 0 0 159.185 0.379 10 0 ACAERN Cc1nn(C)cc1CNC(N)=S 157200424 344101311 /nfs/dbraw/zinc/10/13/11/344101311.db2.gz HSNQYFVBRQTLGF-UHFFFAOYSA-N 0 0 184.268 0.062 10 0 ACAERN Cc1c[nH]nc1NC(=O)N(C)C 157200920 344101416 /nfs/dbraw/zinc/10/14/16/344101416.db2.gz CEKULGBZPNNRED-UHFFFAOYSA-N 0 0 168.200 0.812 10 0 ACAERN CCc1nn(C)cc1C(=N)OC 157204461 344101459 /nfs/dbraw/zinc/10/14/59/344101459.db2.gz VXXWHGUTSQPQFS-UHFFFAOYSA-N 0 0 167.212 0.954 10 0 ACAERN COC(=O)Nc1n[nH]cc1C 157200129 344101568 /nfs/dbraw/zinc/10/15/68/344101568.db2.gz MSSCDEZOWAJLNH-UHFFFAOYSA-N 0 0 155.157 0.896 10 0 ACAERN CON(C)C1CCC(=O)CC1 157221778 344101636 /nfs/dbraw/zinc/10/16/36/344101636.db2.gz VATTYSNCOWRYSO-UHFFFAOYSA-N 0 0 157.213 0.991 10 0 ACAERN Cc1c[nH]nc1NC(=O)c1cn[nH]n1 157201543 344101650 /nfs/dbraw/zinc/10/16/50/344101650.db2.gz HDFCGTNIWKMKMK-UHFFFAOYSA-N 0 0 192.182 0.089 10 0 ACAERN CCc1nn(C)cc1C(N)=S 157202354 344101655 /nfs/dbraw/zinc/10/16/55/344101655.db2.gz FBAWPRDIRRNWFS-UHFFFAOYSA-N 0 0 169.253 0.617 10 0 ACAERN NS(=O)(=O)c1ncc(F)cc1F 157255558 344101873 /nfs/dbraw/zinc/10/18/73/344101873.db2.gz BEFWGJUURLLUJR-UHFFFAOYSA-N 0 0 194.162 0.007 10 0 ACAERN OCCNc1ncc(F)cc1F 157254314 344102055 /nfs/dbraw/zinc/10/20/55/344102055.db2.gz REJUHTBQAHKQFH-UHFFFAOYSA-N 0 0 174.150 0.764 10 0 ACAERN Cn1nc(-c2cccnc2)nc1N 157289527 344102289 /nfs/dbraw/zinc/10/22/89/344102289.db2.gz WVBPMODBUCJVCX-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CCCC[C@@H]1OC(N)=NC1=O 157287764 344102294 /nfs/dbraw/zinc/10/22/94/344102294.db2.gz OBJSFRMZRXZXRW-YFKPBYRVSA-N 0 0 156.185 0.417 10 0 ACAERN NC1=NC(=O)[C@@H](c2ccccc2F)O1 157285788 344102305 /nfs/dbraw/zinc/10/23/05/344102305.db2.gz WMOVLOJXMOOJLA-SSDOTTSWSA-N 0 0 194.165 0.738 10 0 ACAERN C[C@H]1CCC[C@@]2(C1)OC(N)=NC2=O 157283775 344102310 /nfs/dbraw/zinc/10/23/10/344102310.db2.gz YQJGCPJBZUMYKC-RCOVLWMOSA-N 0 0 182.223 0.807 10 0 ACAERN C[C@H]1CCC[C@]2(C1)OC(N)=NC2=O 157283490 344102367 /nfs/dbraw/zinc/10/23/67/344102367.db2.gz YQJGCPJBZUMYKC-IMTBSYHQSA-N 0 0 182.223 0.807 10 0 ACAERN NC1=NC(=O)[C@H](C2CCCCC2)O1 157289157 344102389 /nfs/dbraw/zinc/10/23/89/344102389.db2.gz XHHVGGDZZGKBGM-ZETCQYMHSA-N 0 0 182.223 0.807 10 0 ACAERN C[C@H]1C[C@@H]1c1nc(N)nc(N)n1 157278516 344102497 /nfs/dbraw/zinc/10/24/97/344102497.db2.gz GTARIERBVFOKKU-IMJSIDKUSA-N 0 0 165.200 0.159 10 0 ACAERN Cn1nc(-c2ccco2)nc1N 157283177 344102521 /nfs/dbraw/zinc/10/25/21/344102521.db2.gz FKTGPIBHSSFERT-UHFFFAOYSA-N 0 0 164.168 0.657 10 0 ACAERN Cn1nc(Cc2ccccc2)nc1N 157286832 344102528 /nfs/dbraw/zinc/10/25/28/344102528.db2.gz OPILYLMKZHKUHQ-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN CC1CCC2(CC1)OC(N)=NC2=O 157284435 344102533 /nfs/dbraw/zinc/10/25/33/344102533.db2.gz VNXPMPJCPQHZDP-UHFFFAOYSA-N 0 0 182.223 0.807 10 0 ACAERN NC1=NC(=O)[C@@H](C2CCCCC2)O1 157288991 344102539 /nfs/dbraw/zinc/10/25/39/344102539.db2.gz XHHVGGDZZGKBGM-SSDOTTSWSA-N 0 0 182.223 0.807 10 0 ACAERN Nc1cncc(-n2cncn2)c1 157290220 344102563 /nfs/dbraw/zinc/10/25/63/344102563.db2.gz TVKIICVUNBRVQH-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN NC1=NC(=O)[C@H](c2ccccc2F)O1 157285933 344102588 /nfs/dbraw/zinc/10/25/88/344102588.db2.gz WMOVLOJXMOOJLA-ZETCQYMHSA-N 0 0 194.165 0.738 10 0 ACAERN CCC1(CC)OC(N)=NC1=O 157282582 344102591 /nfs/dbraw/zinc/10/25/91/344102591.db2.gz YDTWQTXAWSYWHE-UHFFFAOYSA-N 0 0 156.185 0.417 10 0 ACAERN C[C@H]1C[C@H]1c1nc(N)nc(N)n1 157278801 344102600 /nfs/dbraw/zinc/10/26/00/344102600.db2.gz GTARIERBVFOKKU-IUYQGCFVSA-N 0 0 165.200 0.159 10 0 ACAERN C[C@@H]1C[C@H]1c1nc(N)nc(N)n1 157278665 344102615 /nfs/dbraw/zinc/10/26/15/344102615.db2.gz GTARIERBVFOKKU-QWWZWVQMSA-N 0 0 165.200 0.159 10 0 ACAERN C[C@@H]1CCC[C@]2(C1)OC(N)=NC2=O 157283354 344102630 /nfs/dbraw/zinc/10/26/30/344102630.db2.gz YQJGCPJBZUMYKC-HZGVNTEJSA-N 0 0 182.223 0.807 10 0 ACAERN C[C@@H]1CCC[C@@]2(C1)OC(N)=NC2=O 157283627 344102637 /nfs/dbraw/zinc/10/26/37/344102637.db2.gz YQJGCPJBZUMYKC-MUWHJKNJSA-N 0 0 182.223 0.807 10 0 ACAERN CCCC[C@H]1OC(N)=NC1=O 157287621 344102696 /nfs/dbraw/zinc/10/26/96/344102696.db2.gz OBJSFRMZRXZXRW-RXMQYKEDSA-N 0 0 156.185 0.417 10 0 ACAERN NC1=NC(=O)C2(CCCCC2)O1 157282738 344102721 /nfs/dbraw/zinc/10/27/21/344102721.db2.gz CWWINVZGYLOEDX-UHFFFAOYSA-N 0 0 168.196 0.561 10 0 ACAERN NC1=NC(=O)C2(CCCC2)O1 157282369 344102724 /nfs/dbraw/zinc/10/27/24/344102724.db2.gz JWOUBUKNAZRRLU-UHFFFAOYSA-N 0 0 154.169 0.171 10 0 ACAERN [NH3+]C[C@H](O)c1ccncc1F 157368769 344104128 /nfs/dbraw/zinc/10/41/28/344104128.db2.gz LEQIQBUFMXNMKD-ZETCQYMHSA-N 0 0 156.160 0.213 10 0 ACAERN OC1(c2ccncc2F)C[NH2+]C1 157353054 344104338 /nfs/dbraw/zinc/10/43/38/344104338.db2.gz LKEPHGWRSHDIQV-UHFFFAOYSA-N 0 0 168.171 0.012 10 0 ACAERN [NH3+]C[C@@H](O)c1ccncc1F 157368658 344104553 /nfs/dbraw/zinc/10/45/53/344104553.db2.gz LEQIQBUFMXNMKD-SSDOTTSWSA-N 0 0 156.160 0.213 10 0 ACAERN C[C@]1(O)CCC[N@H+](C[C@@H]2CO2)C1 157379172 344104912 /nfs/dbraw/zinc/10/49/12/344104912.db2.gz DJPVSODXAFJBFM-BDAKNGLRSA-N 0 0 171.240 0.232 10 0 ACAERN C[C@@]1(O)CCC[N@H+](C[C@@H]2CO2)C1 157379311 344105144 /nfs/dbraw/zinc/10/51/44/344105144.db2.gz DJPVSODXAFJBFM-RKDXNWHRSA-N 0 0 171.240 0.232 10 0 ACAERN CC1(c2cc(=O)[nH][nH]2)CC1 157399512 344105558 /nfs/dbraw/zinc/10/55/58/344105558.db2.gz GKTAJLNCBQPSPT-UHFFFAOYSA-N 0 0 138.170 0.662 10 0 ACAERN CCC(=O)NCC[C@@H](C)[S@@](C)=O 157413199 344106095 /nfs/dbraw/zinc/10/60/95/344106095.db2.gz GRAQQFNVWSVCHU-KRTXAFLBSA-N 0 0 191.296 0.670 10 0 ACAERN CCC(=O)NCC[C@@H](C)[S@](C)=O 157412921 344106119 /nfs/dbraw/zinc/10/61/19/344106119.db2.gz GRAQQFNVWSVCHU-JMCQJSRRSA-N 0 0 191.296 0.670 10 0 ACAERN CCC(=O)NCC[C@H](C)[S@](C)=O 157413059 344106170 /nfs/dbraw/zinc/10/61/70/344106170.db2.gz GRAQQFNVWSVCHU-JVXZTZIISA-N 0 0 191.296 0.670 10 0 ACAERN O[C@H](c1nc[nH]n1)c1ccncc1F 157413622 344106273 /nfs/dbraw/zinc/10/62/73/344106273.db2.gz PKFZHUKHFUAFQN-ZETCQYMHSA-N 0 0 194.169 0.421 10 0 ACAERN O[C@@H](c1nc[nH]n1)c1ccncc1F 157413748 344106390 /nfs/dbraw/zinc/10/63/90/344106390.db2.gz PKFZHUKHFUAFQN-SSDOTTSWSA-N 0 0 194.169 0.421 10 0 ACAERN O=c1cc([C@@H]2CCOC2)[nH][nH]1 157434108 344106642 /nfs/dbraw/zinc/10/66/42/344106642.db2.gz LJAVSKBHPPCJAC-RXMQYKEDSA-N 0 0 154.169 0.619 10 0 ACAERN C[C@@H](CO)CS[C@H](C)CO 157422031 344106715 /nfs/dbraw/zinc/10/67/15/344106715.db2.gz HQJJWAJTUNADQP-NKWVEPMBSA-N 0 0 164.270 0.729 10 0 ACAERN O=c1cc([C@H]2CCOC2)[nH][nH]1 157434258 344106854 /nfs/dbraw/zinc/10/68/54/344106854.db2.gz LJAVSKBHPPCJAC-YFKPBYRVSA-N 0 0 154.169 0.619 10 0 ACAERN C[C@@H](CO)SC[C@H](C)CO 157421899 344106925 /nfs/dbraw/zinc/10/69/25/344106925.db2.gz HQJJWAJTUNADQP-RQJHMYQMSA-N 0 0 164.270 0.729 10 0 ACAERN C[C@H](CO)CS[C@H](C)CO 157422190 344106940 /nfs/dbraw/zinc/10/69/40/344106940.db2.gz HQJJWAJTUNADQP-RNFRBKRXSA-N 0 0 164.270 0.729 10 0 ACAERN C[C@@H](CO)CS[C@@H](C)CO 157421759 344107073 /nfs/dbraw/zinc/10/70/73/344107073.db2.gz HQJJWAJTUNADQP-BQBZGAKWSA-N 0 0 164.270 0.729 10 0 ACAERN OCC1(Nc2cccnn2)CCC1 157439936 344107258 /nfs/dbraw/zinc/10/72/58/344107258.db2.gz HJVSSAJHTPLYGK-UHFFFAOYSA-N 0 0 179.223 0.804 10 0 ACAERN Nc1nc(C[C@H]2CCOC2)ns1 157475757 344107331 /nfs/dbraw/zinc/10/73/31/344107331.db2.gz UFBFJSZTGZCFTC-RXMQYKEDSA-N 0 0 185.252 0.699 10 0 ACAERN Nc1nc(C[C@@H]2CCOC2)ns1 157475610 344107501 /nfs/dbraw/zinc/10/75/01/344107501.db2.gz UFBFJSZTGZCFTC-YFKPBYRVSA-N 0 0 185.252 0.699 10 0 ACAERN Nc1nc(C[C@H]2CCOC2)no1 157475454 344107505 /nfs/dbraw/zinc/10/75/05/344107505.db2.gz MMZBDBVAJHCMSB-RXMQYKEDSA-N 0 0 169.184 0.231 10 0 ACAERN Nc1nc(C[C@@H]2CCOC2)no1 157475296 344107523 /nfs/dbraw/zinc/10/75/23/344107523.db2.gz MMZBDBVAJHCMSB-YFKPBYRVSA-N 0 0 169.184 0.231 10 0 ACAERN N[C@H](c1ncc[nH]1)c1ccncc1F 157473003 344107580 /nfs/dbraw/zinc/10/75/80/344107580.db2.gz YQHBCKSMRCPYDM-QMMMGPOBSA-N 0 0 192.197 0.992 10 0 ACAERN N[C@@H](c1ncc[nH]1)c1ccncc1F 157473158 344107679 /nfs/dbraw/zinc/10/76/79/344107679.db2.gz YQHBCKSMRCPYDM-MRVPVSSYSA-N 0 0 192.197 0.992 10 0 ACAERN CNC(=O)COc1cccc(O)c1N 157512030 344107860 /nfs/dbraw/zinc/10/78/60/344107860.db2.gz RLOOWVRKYCUKFO-UHFFFAOYSA-N 0 0 196.206 0.099 10 0 ACAERN Nc1c(O)cccc1OCCO 157514127 344107923 /nfs/dbraw/zinc/10/79/23/344107923.db2.gz JPOAPKBJOXNEMZ-UHFFFAOYSA-N 0 0 169.180 0.346 10 0 ACAERN Nc1ccn(-c2ccncc2F)n1 157503353 344107959 /nfs/dbraw/zinc/10/79/59/344107959.db2.gz GTPWLJKUQHCANL-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1cnn(-c2ccncc2F)c1 157503039 344108098 /nfs/dbraw/zinc/10/80/98/344108098.db2.gz JQZFTHQEOIMPIM-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN COC(=O)C(=O)N1C[C@H](C)C[C@@H](C)C1 157527393 344108407 /nfs/dbraw/zinc/10/84/07/344108407.db2.gz CUPVUPKEORWXHC-HTQZYQBOSA-N 0 0 199.250 0.664 10 0 ACAERN COC(=O)C(=O)N1C[C@@H](C)C[C@@H](C)C1 157527067 344108433 /nfs/dbraw/zinc/10/84/33/344108433.db2.gz CUPVUPKEORWXHC-OCAPTIKFSA-N 0 0 199.250 0.664 10 0 ACAERN COC(=O)C(=O)N1C[C@@H](C)C[C@H](C)C1 157527229 344108443 /nfs/dbraw/zinc/10/84/43/344108443.db2.gz CUPVUPKEORWXHC-YUMQZZPRSA-N 0 0 199.250 0.664 10 0 ACAERN C[C@]1(O)CCCN(Cc2ncon2)C1 157515008 344108493 /nfs/dbraw/zinc/10/84/93/344108493.db2.gz FYOQBBAAQMGLHU-VIFPVBQESA-N 0 0 197.238 0.416 10 0 ACAERN C[C@@]1(O)CCCN(Cc2ncon2)C1 157515145 344108611 /nfs/dbraw/zinc/10/86/11/344108611.db2.gz FYOQBBAAQMGLHU-SECBINFHSA-N 0 0 197.238 0.416 10 0 ACAERN C[C@@H](NS(N)(=O)=O)c1ccco1 157532655 344108644 /nfs/dbraw/zinc/10/86/44/344108644.db2.gz GWKFRJRWZKEFQI-RXMQYKEDSA-N 0 0 190.224 0.134 10 0 ACAERN C[C@H](NS(N)(=O)=O)c1ccco1 157532513 344108693 /nfs/dbraw/zinc/10/86/93/344108693.db2.gz GWKFRJRWZKEFQI-YFKPBYRVSA-N 0 0 190.224 0.134 10 0 ACAERN COC(=O)C(=O)N1CCCCCC1 157526736 344108707 /nfs/dbraw/zinc/10/87/07/344108707.db2.gz IYDSXNWQHURVEI-UHFFFAOYSA-N 0 0 185.223 0.562 10 0 ACAERN COCCNC(=O)COC(C)C 157543321 344108848 /nfs/dbraw/zinc/10/88/48/344108848.db2.gz BLIRSIMMJBWRKV-UHFFFAOYSA-N 0 0 175.228 0.174 10 0 ACAERN COC(=O)C(=O)Nc1cc(C)on1 157536020 344109061 /nfs/dbraw/zinc/10/90/61/344109061.db2.gz KVDQQDOPBMPLBM-UHFFFAOYSA-N 0 0 184.151 0.095 10 0 ACAERN CC(C)OCC(=O)N[C@H]1C[C@@H]1C 157552563 344109219 /nfs/dbraw/zinc/10/92/19/344109219.db2.gz IRDLMYKYWSPUGT-YUMQZZPRSA-N 0 0 171.240 0.936 10 0 ACAERN CC(C)OCC(=O)N[C@H]1C[C@H]1C 157552411 344109224 /nfs/dbraw/zinc/10/92/24/344109224.db2.gz IRDLMYKYWSPUGT-SFYZADRCSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@H](CO)Cn1cc(N)cn1 157575708 344109424 /nfs/dbraw/zinc/10/94/24/344109424.db2.gz ANTDCVKVONLRNW-LURJTMIESA-N 0 0 155.201 0.094 10 0 ACAERN CC(C)OCC(=O)N[C@@H]1C[C@@H]1C 157552833 344109506 /nfs/dbraw/zinc/10/95/06/344109506.db2.gz IRDLMYKYWSPUGT-JGVFFNPUSA-N 0 0 171.240 0.936 10 0 ACAERN COc1ccnc(NCC[C@@H](C)O)n1 157567303 344109705 /nfs/dbraw/zinc/10/97/05/344109705.db2.gz LDUSPPSWORZUCQ-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN CC(C)OCC(=O)N[C@@H]1C[C@H]1C 157552693 344109725 /nfs/dbraw/zinc/10/97/25/344109725.db2.gz IRDLMYKYWSPUGT-HTQZYQBOSA-N 0 0 171.240 0.936 10 0 ACAERN Nc1nc(N)nc(CC2CCCC2)n1 157603987 344109899 /nfs/dbraw/zinc/10/98/99/344109899.db2.gz FSGMQRVTSZCEHL-UHFFFAOYSA-N 0 0 193.254 0.769 10 0 ACAERN C[C@](CO)(NC(N)=O)c1ccccc1 157589213 344109964 /nfs/dbraw/zinc/10/99/64/344109964.db2.gz UBOXKFDKJZYEHG-SNVBAGLBSA-N 0 0 194.234 0.562 10 0 ACAERN NNCCC1CCSCC1 157587295 344109979 /nfs/dbraw/zinc/10/99/79/344109979.db2.gz DQDLIKQDUJDGGF-UHFFFAOYSA-N 0 0 160.286 0.983 10 0 ACAERN C[C@@](CO)(NC(N)=O)c1ccccc1 157589346 344110101 /nfs/dbraw/zinc/11/01/01/344110101.db2.gz UBOXKFDKJZYEHG-JTQLQIEISA-N 0 0 194.234 0.562 10 0 ACAERN C[C@@H](CO)Cn1cc(N)cn1 157575849 344110119 /nfs/dbraw/zinc/11/01/19/344110119.db2.gz ANTDCVKVONLRNW-ZCFIWIBFSA-N 0 0 155.201 0.094 10 0 ACAERN CC(C)(C)OCc1nc(N)nc(N)n1 157602558 344110326 /nfs/dbraw/zinc/11/03/26/344110326.db2.gz QOBGNIBLLMMOFO-UHFFFAOYSA-N 0 0 197.242 0.351 10 0 ACAERN Cc1cc(C(N)=S)cc(=O)[nH]1 157628566 344110702 /nfs/dbraw/zinc/11/07/02/344110702.db2.gz VBSBXADAZXQUER-UHFFFAOYSA-N 0 0 168.221 0.730 10 0 ACAERN CCN1C(=O)NC(=O)C2(CCC2)C1=O 157605576 344110726 /nfs/dbraw/zinc/11/07/26/344110726.db2.gz DDFBSGYTQUSKNN-UHFFFAOYSA-N 0 0 196.206 0.255 10 0 ACAERN Fc1cnccc1C1(F)CNC1 157616795 344110761 /nfs/dbraw/zinc/11/07/61/344110761.db2.gz GPSQLDGOMCPAKG-UHFFFAOYSA-N 0 0 170.162 0.989 10 0 ACAERN C[C@@H]1C[C@H](NC(N)=S)CC[N@@H+]1C 157650051 344111159 /nfs/dbraw/zinc/11/11/59/344111159.db2.gz LIJHBTOJWSGWBI-RNFRBKRXSA-N 0 0 187.312 0.302 10 0 ACAERN C[C@H]1C[C@@H](NC(N)=S)CC[N@@H+]1C 157650506 344111210 /nfs/dbraw/zinc/11/12/10/344111210.db2.gz LIJHBTOJWSGWBI-BQBZGAKWSA-N 0 0 187.312 0.302 10 0 ACAERN CCC[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 157693426 344111520 /nfs/dbraw/zinc/11/15/20/344111520.db2.gz GLQUMRZKIIVKPG-NKWVEPMBSA-N 0 0 157.213 0.992 10 0 ACAERN CCN(C)C(=O)c1ncccc1N 157686527 344111528 /nfs/dbraw/zinc/11/15/28/344111528.db2.gz KABWCXFNFMLLKV-UHFFFAOYSA-N 0 0 179.223 0.756 10 0 ACAERN CN(C(=O)c1ncccc1N)C1CC1 157686836 344111566 /nfs/dbraw/zinc/11/15/66/344111566.db2.gz JYSWFDYDNWVGQY-UHFFFAOYSA-N 0 0 191.234 0.898 10 0 ACAERN Nc1cccnc1C(=O)N1CCCC1 157676947 344111660 /nfs/dbraw/zinc/11/16/60/344111660.db2.gz UIZSDXAZCIPYCI-UHFFFAOYSA-N 0 0 191.234 0.900 10 0 ACAERN CCC[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1 157693281 344111686 /nfs/dbraw/zinc/11/16/86/344111686.db2.gz GLQUMRZKIIVKPG-RNFRBKRXSA-N 0 0 157.213 0.992 10 0 ACAERN CCCNC(=O)c1ncccc1N 157677269 344111787 /nfs/dbraw/zinc/11/17/87/344111787.db2.gz ILUWUBVXERXXEU-UHFFFAOYSA-N 0 0 179.223 0.804 10 0 ACAERN Nc1cccnc1C(=O)NCC1CC1 157680912 344111822 /nfs/dbraw/zinc/11/18/22/344111822.db2.gz TUTYAROARQEQJU-UHFFFAOYSA-N 0 0 191.234 0.804 10 0 ACAERN Nc1cccnc1C(=O)NC1CC1 157679151 344111913 /nfs/dbraw/zinc/11/19/13/344111913.db2.gz KIECDYKOWLYVEE-UHFFFAOYSA-N 0 0 177.207 0.556 10 0 ACAERN COCCNC(=O)c1ncccc1N 157678663 344111976 /nfs/dbraw/zinc/11/19/76/344111976.db2.gz XOQRUTHXDDHJNE-UHFFFAOYSA-N 0 0 195.222 0.040 10 0 ACAERN COc1cnccc1CNN 157696091 344112003 /nfs/dbraw/zinc/11/20/03/344112003.db2.gz FMUFHYJCHYIFOB-UHFFFAOYSA-N 0 0 153.185 0.054 10 0 ACAERN CCC[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1 157693594 344112005 /nfs/dbraw/zinc/11/20/05/344112005.db2.gz GLQUMRZKIIVKPG-RQJHMYQMSA-N 0 0 157.213 0.992 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1ncccc1N 157711224 344112112 /nfs/dbraw/zinc/11/21/12/344112112.db2.gz BLWZWPWWZSDXAA-SVRRBLITSA-N 0 0 191.234 0.802 10 0 ACAERN Nc1cccnc1C(=O)NC1CCC1 157711072 344112131 /nfs/dbraw/zinc/11/21/31/344112131.db2.gz YOFOONLPLBKCLH-UHFFFAOYSA-N 0 0 191.234 0.946 10 0 ACAERN C[C@H]1C[C@@H](C)N(C(N)=S)C1 157720558 344112148 /nfs/dbraw/zinc/11/21/48/344112148.db2.gz IFZOOLFJGOLKBE-NTSWFWBYSA-N 0 0 158.270 0.960 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ncccc1N 157711634 344112223 /nfs/dbraw/zinc/11/22/23/344112223.db2.gz BLWZWPWWZSDXAA-POYBYMJQSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@H]1C[C@H](C)N(C(N)=S)C1 157720263 344112314 /nfs/dbraw/zinc/11/23/14/344112314.db2.gz IFZOOLFJGOLKBE-WDSKDSINSA-N 0 0 158.270 0.960 10 0 ACAERN COc1cnccc1C(=O)NC1CC1 157710512 344112345 /nfs/dbraw/zinc/11/23/45/344112345.db2.gz VNZSIDBANDULFM-UHFFFAOYSA-N 0 0 192.218 0.982 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1ncccc1N 157711365 344112352 /nfs/dbraw/zinc/11/23/52/344112352.db2.gz BLWZWPWWZSDXAA-XPUUQOCRSA-N 0 0 191.234 0.802 10 0 ACAERN COCc1nnc(Cl)o1 157736348 344112364 /nfs/dbraw/zinc/11/23/64/344112364.db2.gz LCQFEUCJPVMGOA-UHFFFAOYSA-N 0 0 148.549 0.869 10 0 ACAERN C[C@H]1C[C@@H](C)CN1C(N)=S 157720142 344112486 /nfs/dbraw/zinc/11/24/86/344112486.db2.gz IFZOOLFJGOLKBE-RITPCOANSA-N 0 0 158.270 0.960 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1ncccc1N 157711504 344112495 /nfs/dbraw/zinc/11/24/95/344112495.db2.gz BLWZWPWWZSDXAA-HTRCEHHLSA-N 0 0 191.234 0.802 10 0 ACAERN Nc1noc(-c2ncccc2N)n1 157740912 344112589 /nfs/dbraw/zinc/11/25/89/344112589.db2.gz KOFGAGHNQXROII-UHFFFAOYSA-N 0 0 177.167 0.296 10 0 ACAERN C[C@@H]1C[C@@H](C)N(C(N)=S)C1 157720406 344112601 /nfs/dbraw/zinc/11/26/01/344112601.db2.gz IFZOOLFJGOLKBE-PHDIDXHHSA-N 0 0 158.270 0.960 10 0 ACAERN COc1cnccc1C(=O)N(C)C 157710668 344112623 /nfs/dbraw/zinc/11/26/23/344112623.db2.gz UBLSWVQCCIVNRU-UHFFFAOYSA-N 0 0 180.207 0.792 10 0 ACAERN COc1n[nH]c(NC(=O)C(C)(C)C)n1 157714562 344112642 /nfs/dbraw/zinc/11/26/42/344112642.db2.gz CPXKPNCMXPYUNK-UHFFFAOYSA-N 0 0 198.226 0.798 10 0 ACAERN CCNC(=O)c1ccncc1OC 157710068 344112648 /nfs/dbraw/zinc/11/26/48/344112648.db2.gz VEUHKIPYZADZAC-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN Nc1n[nH]c(-c2ncccc2N)n1 157749045 344112887 /nfs/dbraw/zinc/11/28/87/344112887.db2.gz UQFUTMYTWLFUTP-UHFFFAOYSA-N 0 0 176.183 0.031 10 0 ACAERN C[C@H]1CCO[C@H](CC(=O)[O-])C[NH2+]1 157744513 344113015 /nfs/dbraw/zinc/11/30/15/344113015.db2.gz MTJKXVMMYKFVBH-NKWVEPMBSA-N 0 0 173.212 0.228 10 0 ACAERN Cn1cnnc1-c1ncccc1N 157750483 344113028 /nfs/dbraw/zinc/11/30/28/344113028.db2.gz CRGKODBXSBWORP-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Clc1nnc([C@@H]2COCCO2)o1 157746801 344113088 /nfs/dbraw/zinc/11/30/88/344113088.db2.gz BLDZWVHFWVYKGB-BYPYZUCNSA-N 0 0 190.586 0.811 10 0 ACAERN Cn1nc(-c2ncccc2N)nc1N 157751878 344113092 /nfs/dbraw/zinc/11/30/92/344113092.db2.gz DEBWSPGLWIZIBG-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN C[C@@H]1CCO[C@@H](CC(=O)[O-])C[NH2+]1 157744679 344113097 /nfs/dbraw/zinc/11/30/97/344113097.db2.gz MTJKXVMMYKFVBH-RQJHMYQMSA-N 0 0 173.212 0.228 10 0 ACAERN Clc1nnc(-c2cn[nH]n2)o1 157750133 344113144 /nfs/dbraw/zinc/11/31/44/344113144.db2.gz KROWTEBWFMEHOD-UHFFFAOYSA-N 0 0 171.547 0.508 10 0 ACAERN Clc1nnc([C@H]2COCCO2)o1 157746945 344113179 /nfs/dbraw/zinc/11/31/79/344113179.db2.gz BLDZWVHFWVYKGB-SCSAIBSYSA-N 0 0 190.586 0.811 10 0 ACAERN C[C@H]1CCO[C@@H](CC(=O)[O-])C[NH2+]1 157744826 344113181 /nfs/dbraw/zinc/11/31/81/344113181.db2.gz MTJKXVMMYKFVBH-BQBZGAKWSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H]1CCO[C@H](CC(=O)[O-])C[NH2+]1 157744374 344113215 /nfs/dbraw/zinc/11/32/15/344113215.db2.gz MTJKXVMMYKFVBH-RNFRBKRXSA-N 0 0 173.212 0.228 10 0 ACAERN COc1cnccc1-c1nncn1C 157743656 344113217 /nfs/dbraw/zinc/11/32/17/344113217.db2.gz BSTJSEMPGWXGBI-UHFFFAOYSA-N 0 0 190.206 0.886 10 0 ACAERN COCCc1nnc(Cl)o1 157761395 344113650 /nfs/dbraw/zinc/11/36/50/344113650.db2.gz LOUBGXXWHMLPRP-UHFFFAOYSA-N 0 0 162.576 0.912 10 0 ACAERN COCC(=O)Nc1ncc(N)cc1C 157761369 344113879 /nfs/dbraw/zinc/11/38/79/344113879.db2.gz QFMMCGOUSUFMPQ-UHFFFAOYSA-N 0 0 195.222 0.557 10 0 ACAERN Cc1ccc(N)c(-n2cnnn2)c1 157792971 344114085 /nfs/dbraw/zinc/11/40/85/344114085.db2.gz RYOGNUJLHLRAPV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CS(=O)(=O)Cc1nnc(Cl)o1 157781048 344114288 /nfs/dbraw/zinc/11/42/88/344114288.db2.gz PBPRFYQWXMDOAU-UHFFFAOYSA-N 0 0 196.615 0.268 10 0 ACAERN Cc1ccc(N)c(-n2nnnc2C)c1 157793135 344114364 /nfs/dbraw/zinc/11/43/64/344114364.db2.gz NOSRZGLINYXHFB-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=c1[nH]ccnc1-c1ccncn1 157801522 344114745 /nfs/dbraw/zinc/11/47/45/344114745.db2.gz PSLBUTVGTPGAIP-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN O=c1[nH]ccnc1-c1ccncc1 157801353 344114846 /nfs/dbraw/zinc/11/48/46/344114846.db2.gz JQTPIKSJHPDUSG-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN CNc1nccnc1-c1ccncn1 157811367 344114848 /nfs/dbraw/zinc/11/48/48/344114848.db2.gz UQLKIGGPAUOMOW-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN Cc1nn(C)cc1-c1ncc[nH]c1=O 157803518 344114871 /nfs/dbraw/zinc/11/48/71/344114871.db2.gz DQZNPCPKLJJLRB-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN O=c1[nH]ccnc1-c1cccnc1 157801203 344114878 /nfs/dbraw/zinc/11/48/78/344114878.db2.gz RKYUJPXDLPAUBO-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN Nc1nccnc1C1CCOCC1 157810148 344114907 /nfs/dbraw/zinc/11/49/07/344114907.db2.gz RTGDWIUIHOJHAG-UHFFFAOYSA-N 0 0 179.223 0.953 10 0 ACAERN Nc1nccnc1[C@@H]1CCCOC1 157808494 344114924 /nfs/dbraw/zinc/11/49/24/344114924.db2.gz GSAPJIUQNKIHLZ-SSDOTTSWSA-N 0 0 179.223 0.953 10 0 ACAERN Cc1c(-c2ncc[nH]c2=O)cnn1C 157802474 344114941 /nfs/dbraw/zinc/11/49/41/344114941.db2.gz LPLCSCZEQLKYSX-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN Cc1c(-c2nccnc2N)cnn1C 157808787 344114946 /nfs/dbraw/zinc/11/49/46/344114946.db2.gz MEKLFNZJUARLII-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Nc1nccnc1-c1ccncn1 157808341 344114952 /nfs/dbraw/zinc/11/49/52/344114952.db2.gz CYKRPPANMMDPBE-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN NC1=NC(=O)[C@@H]2Cc3ccccc3N12 157805717 344114982 /nfs/dbraw/zinc/11/49/82/344114982.db2.gz PYBZITXHBCGBMS-QMMMGPOBSA-N 0 0 187.202 0.273 10 0 ACAERN CC(=O)N[C@H](C)[C@H](C)CO 157813286 344115022 /nfs/dbraw/zinc/11/50/22/344115022.db2.gz WJNHMDQEOKBOPT-PHDIDXHHSA-N 0 0 145.202 0.139 10 0 ACAERN CC(=O)N[C@H](C)[C@@H](C)CO 157813153 344115025 /nfs/dbraw/zinc/11/50/25/344115025.db2.gz WJNHMDQEOKBOPT-NTSWFWBYSA-N 0 0 145.202 0.139 10 0 ACAERN O=c1[nH]ccnc1[C@H]1CCCOC1 157804376 344115044 /nfs/dbraw/zinc/11/50/44/344115044.db2.gz BOBRVIRIPXOQKI-ZETCQYMHSA-N 0 0 180.207 0.664 10 0 ACAERN Cn1cncc1-c1nccnc1N 157809849 344115058 /nfs/dbraw/zinc/11/50/58/344115058.db2.gz ORQGGVAYRRRDHQ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1nccc(-c2ncc[nH]c2=O)n1 157801999 344115067 /nfs/dbraw/zinc/11/50/67/344115067.db2.gz CATUNWKQFQARFQ-UHFFFAOYSA-N 0 0 188.190 0.535 10 0 ACAERN NC1=NC(=O)[C@H]2Cc3ccccc3N12 157805868 344115069 /nfs/dbraw/zinc/11/50/69/344115069.db2.gz PYBZITXHBCGBMS-MRVPVSSYSA-N 0 0 187.202 0.273 10 0 ACAERN CNc1nccnc1-c1cncn1C 157812165 344115077 /nfs/dbraw/zinc/11/50/77/344115077.db2.gz ZPAHHTZHAIJLPL-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN Nc1nccnc1[C@H]1CCCOC1 157808628 344115086 /nfs/dbraw/zinc/11/50/86/344115086.db2.gz GSAPJIUQNKIHLZ-ZETCQYMHSA-N 0 0 179.223 0.953 10 0 ACAERN O=c1[nH]ccnc1C1CCOCC1 157803680 344115090 /nfs/dbraw/zinc/11/50/90/344115090.db2.gz IVJHVBLMXNCNER-UHFFFAOYSA-N 0 0 180.207 0.664 10 0 ACAERN O=c1[nH]ccnc1[C@@H]1CCCOC1 157804223 344115093 /nfs/dbraw/zinc/11/50/93/344115093.db2.gz BOBRVIRIPXOQKI-SSDOTTSWSA-N 0 0 180.207 0.664 10 0 ACAERN NC1=NC(=O)[C@H]2CCCCCN12 157809908 344115100 /nfs/dbraw/zinc/11/51/00/344115100.db2.gz ASNDTDCMFVFIID-ZCFIWIBFSA-N 0 0 167.212 0.086 10 0 ACAERN NC1=NC(=O)CN1C1CCCC1 157807312 344115103 /nfs/dbraw/zinc/11/51/03/344115103.db2.gz RFGJUHPSZXHVHQ-UHFFFAOYSA-N 0 0 167.212 0.086 10 0 ACAERN COCc1nnc(Br)o1 157802338 344115124 /nfs/dbraw/zinc/11/51/24/344115124.db2.gz SUDRXMZIIRSUKS-UHFFFAOYSA-N 0 0 193.000 0.979 10 0 ACAERN Cn1cncc1-c1ncc[nH]c1=O 157800904 344115150 /nfs/dbraw/zinc/11/51/50/344115150.db2.gz AFWRSNOVKXWPDJ-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cc1nnsc1[C@@H](NN)C1CC1 157853357 344115268 /nfs/dbraw/zinc/11/52/68/344115268.db2.gz PDLXINZCPDHQNX-LURJTMIESA-N 0 0 184.268 0.761 10 0 ACAERN CC(=O)N[C@@H](C)[C@H](C)CO 157813567 344115273 /nfs/dbraw/zinc/11/52/73/344115273.db2.gz WJNHMDQEOKBOPT-RITPCOANSA-N 0 0 145.202 0.139 10 0 ACAERN NN[C@@H](c1cnsn1)C1CC1 157862365 344115277 /nfs/dbraw/zinc/11/52/77/344115277.db2.gz LPLINTSDDWKSNM-ZCFIWIBFSA-N 0 0 170.241 0.453 10 0 ACAERN CC(=O)NC(=O)c1ccncc1F 157821324 344115321 /nfs/dbraw/zinc/11/53/21/344115321.db2.gz AYYHYJMCLHEOAY-UHFFFAOYSA-N 0 0 182.154 0.497 10 0 ACAERN NN[C@@H](c1cnns1)C1CC1 157853855 344115421 /nfs/dbraw/zinc/11/54/21/344115421.db2.gz ATQJZJDGFZBELQ-ZCFIWIBFSA-N 0 0 170.241 0.453 10 0 ACAERN Cc1nnsc1[C@H](NN)C1CC1 157853225 344115440 /nfs/dbraw/zinc/11/54/40/344115440.db2.gz PDLXINZCPDHQNX-ZCFIWIBFSA-N 0 0 184.268 0.761 10 0 ACAERN NN=c1[nH]ccnc1-c1ccccn1 157815503 344115444 /nfs/dbraw/zinc/11/54/44/344115444.db2.gz GWSOZIHRTLLWLN-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NN[C@@H](c1csnn1)C1CC1 157860956 344115459 /nfs/dbraw/zinc/11/54/59/344115459.db2.gz QBNJIZUNMHFKLL-ZCFIWIBFSA-N 0 0 170.241 0.453 10 0 ACAERN CNc1cnccc1CO 157861848 344115476 /nfs/dbraw/zinc/11/54/76/344115476.db2.gz MJCKQTDFCPPYDQ-UHFFFAOYSA-N 0 0 138.170 0.616 10 0 ACAERN NN[C@H](c1cnsn1)C1CC1 157862496 344115521 /nfs/dbraw/zinc/11/55/21/344115521.db2.gz LPLINTSDDWKSNM-LURJTMIESA-N 0 0 170.241 0.453 10 0 ACAERN CC(=O)N[C@@H](C)[C@@H](C)CO 157813429 344115529 /nfs/dbraw/zinc/11/55/29/344115529.db2.gz WJNHMDQEOKBOPT-WDSKDSINSA-N 0 0 145.202 0.139 10 0 ACAERN NNc1nccnc1-c1cccnc1 157816091 344115550 /nfs/dbraw/zinc/11/55/50/344115550.db2.gz HOYCZTWCFUVIPP-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NN[C@H](c1cnns1)C1CC1 157854001 344115582 /nfs/dbraw/zinc/11/55/82/344115582.db2.gz ATQJZJDGFZBELQ-LURJTMIESA-N 0 0 170.241 0.453 10 0 ACAERN Cn1cc(-c2nccnc2NN)cn1 157817712 344115659 /nfs/dbraw/zinc/11/56/59/344115659.db2.gz JMXRZXWSVYEMSG-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN NN=c1[nH]ccnc1-c1ccncn1 157817256 344115697 /nfs/dbraw/zinc/11/56/97/344115697.db2.gz JVPFNZNTIFTJCA-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN NNc1nccnc1-c1ccncc1 157816971 344115741 /nfs/dbraw/zinc/11/57/41/344115741.db2.gz ZOBWXQLVZPGBLJ-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN NN[C@H](c1csnn1)C1CC1 157861091 344115764 /nfs/dbraw/zinc/11/57/64/344115764.db2.gz QBNJIZUNMHFKLL-LURJTMIESA-N 0 0 170.241 0.453 10 0 ACAERN OCc1ccncc1O[C@@H]1CCOC1 157884842 344116157 /nfs/dbraw/zinc/11/61/57/344116157.db2.gz NQTICCFFRJJUHW-SECBINFHSA-N 0 0 195.218 0.742 10 0 ACAERN OCc1ccncc1O[C@H]1CCOC1 157884971 344116363 /nfs/dbraw/zinc/11/63/63/344116363.db2.gz NQTICCFFRJJUHW-VIFPVBQESA-N 0 0 195.218 0.742 10 0 ACAERN CCNC(=O)c1ccncc1NC 157952292 344116757 /nfs/dbraw/zinc/11/67/57/344116757.db2.gz KIBAGCVPWCHYTI-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CNc1cnccc1C(N)=O 157955892 344116751 /nfs/dbraw/zinc/11/67/51/344116751.db2.gz LYKYMEQPCZEMPX-UHFFFAOYSA-N 0 0 151.169 0.222 10 0 ACAERN CCNc1cnccc1C(=O)NC 157951810 344116815 /nfs/dbraw/zinc/11/68/15/344116815.db2.gz CYSBWTYJLYLGAP-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CN(C(=O)c1ccncc1N)C1CC1 157959566 344116832 /nfs/dbraw/zinc/11/68/32/344116832.db2.gz IYXVWYGEZXMIIJ-UHFFFAOYSA-N 0 0 191.234 0.898 10 0 ACAERN COCCCCSC[C@H](O)CO 157987461 344117244 /nfs/dbraw/zinc/11/72/44/344117244.db2.gz SGEXQDNGOUCPLK-MRVPVSSYSA-N 0 0 194.296 0.499 10 0 ACAERN COCCCCSC[C@@H](O)CO 157987585 344117252 /nfs/dbraw/zinc/11/72/52/344117252.db2.gz SGEXQDNGOUCPLK-QMMMGPOBSA-N 0 0 194.296 0.499 10 0 ACAERN CCc1c[nH]nc1NC(=O)[C@H](C)OC 158074221 344117874 /nfs/dbraw/zinc/11/78/74/344117874.db2.gz WLCLEVWUIAYCSI-LURJTMIESA-N 0 0 197.238 0.946 10 0 ACAERN CCc1c[nH]nc1NC(=O)[C@@H](C)OC 158074084 344117996 /nfs/dbraw/zinc/11/79/96/344117996.db2.gz WLCLEVWUIAYCSI-ZCFIWIBFSA-N 0 0 197.238 0.946 10 0 ACAERN Nc1ncccc1CC1(F)CNC1 158124712 344119157 /nfs/dbraw/zinc/11/91/57/344119157.db2.gz UXEQPVGCGFJGCW-UHFFFAOYSA-N 0 0 181.214 0.518 10 0 ACAERN CCn1ncnc1CC1(F)CNC1 158125401 344119209 /nfs/dbraw/zinc/11/92/09/344119209.db2.gz PPPSQIPIROAKRA-UHFFFAOYSA-N 0 0 184.218 0.152 10 0 ACAERN Cc1ccnc(N)c1C1(F)CNC1 158120928 344119363 /nfs/dbraw/zinc/11/93/63/344119363.db2.gz IERSCOZTRFFGBR-UHFFFAOYSA-N 0 0 181.214 0.740 10 0 ACAERN COc1cncc(C2(F)CNC2)c1 158125033 344119527 /nfs/dbraw/zinc/11/95/27/344119527.db2.gz MQDMQBBEAWXTIZ-UHFFFAOYSA-N 0 0 182.198 0.858 10 0 ACAERN CCn1ccnc1CC1(F)CNC1 158130515 344119780 /nfs/dbraw/zinc/11/97/80/344119780.db2.gz LIJOLBRLGSXAHO-UHFFFAOYSA-N 0 0 183.230 0.757 10 0 ACAERN Cc1cnc(N)c(C2(F)CNC2)c1 158131527 344119843 /nfs/dbraw/zinc/11/98/43/344119843.db2.gz BUYUNENSDUXOTJ-UHFFFAOYSA-N 0 0 181.214 0.740 10 0 ACAERN CCC(=O)Nc1nc(OC)n[nH]1 158203482 344121452 /nfs/dbraw/zinc/12/14/52/344121452.db2.gz SNLGYHBEUXVRQI-UHFFFAOYSA-N 0 0 170.172 0.162 10 0 ACAERN COc1n[nH]c(NC(=O)C2CC2)n1 158187326 344121501 /nfs/dbraw/zinc/12/15/01/344121501.db2.gz DVOQDEMDOMKPFZ-UHFFFAOYSA-N 0 0 182.183 0.162 10 0 ACAERN O=C(CN1CCCC1=O)[C@H]1CCOC1 158292440 344123597 /nfs/dbraw/zinc/12/35/97/344123597.db2.gz SRQCAOLQELIDNN-QMMMGPOBSA-N 0 0 197.234 0.214 10 0 ACAERN CC(=O)c1cnsn1 158294795 344123824 /nfs/dbraw/zinc/12/38/24/344123824.db2.gz DVGWMYLFSYDPDX-UHFFFAOYSA-N 0 0 128.156 0.741 10 0 ACAERN O=C(CN1CCCC1=O)[C@@H]1CCOC1 158292304 344123753 /nfs/dbraw/zinc/12/37/53/344123753.db2.gz SRQCAOLQELIDNN-MRVPVSSYSA-N 0 0 197.234 0.214 10 0 ACAERN CC(C)[C@H]1CCN(C(=O)[C@H](C)[NH3+])C1 158314397 344123952 /nfs/dbraw/zinc/12/39/52/344123952.db2.gz FAGGEDNMQYJWJF-IUCAKERBSA-N 0 0 184.283 0.838 10 0 ACAERN CCNC(=O)c1ccnnc1 158334964 344124062 /nfs/dbraw/zinc/12/40/62/344124062.db2.gz UPTQXXHUHZYDCR-UHFFFAOYSA-N 0 0 151.169 0.226 10 0 ACAERN CC(C)[C@H]1CCN(C(=O)[C@@H](C)[NH3+])C1 158316054 344124323 /nfs/dbraw/zinc/12/43/23/344124323.db2.gz FAGGEDNMQYJWJF-BDAKNGLRSA-N 0 0 184.283 0.838 10 0 ACAERN O=C(NC1CC1)c1ccnnc1 158335288 344124339 /nfs/dbraw/zinc/12/43/39/344124339.db2.gz KEVJEKOCJZNZPF-UHFFFAOYSA-N 0 0 163.180 0.369 10 0 ACAERN CC(C)[C@@H]1CCN(C(=O)[C@@H](C)[NH3+])C1 158315914 344124362 /nfs/dbraw/zinc/12/43/62/344124362.db2.gz FAGGEDNMQYJWJF-RKDXNWHRSA-N 0 0 184.283 0.838 10 0 ACAERN CC(C)NC(=O)c1ccnnc1 158333684 344124366 /nfs/dbraw/zinc/12/43/66/344124366.db2.gz XALCCQSZXIPGSP-UHFFFAOYSA-N 0 0 165.196 0.615 10 0 ACAERN CCCNC(=O)c1ccnnc1 158334316 344124410 /nfs/dbraw/zinc/12/44/10/344124410.db2.gz FRBLZWQOMVQYKH-UHFFFAOYSA-N 0 0 165.196 0.616 10 0 ACAERN CC(C)CNC(=O)c1ccnnc1 158335452 344124419 /nfs/dbraw/zinc/12/44/19/344124419.db2.gz CYTYMNVIPJMTOJ-UHFFFAOYSA-N 0 0 179.223 0.862 10 0 ACAERN C[C@H]1C[C@H](C)N(c2n[nH]c(N)n2)C1 158396006 344125480 /nfs/dbraw/zinc/12/54/80/344125480.db2.gz AHIVYJXVTQHYPE-WDSKDSINSA-N 0 0 181.243 0.622 10 0 ACAERN C[C@@H]1C[C@@H](C)N(c2n[nH]c(N)n2)C1 158396142 344125788 /nfs/dbraw/zinc/12/57/88/344125788.db2.gz AHIVYJXVTQHYPE-PHDIDXHHSA-N 0 0 181.243 0.622 10 0 ACAERN C[C@H]1C[C@@H](C)N(c2n[nH]c(N)n2)C1 158396279 344125850 /nfs/dbraw/zinc/12/58/50/344125850.db2.gz AHIVYJXVTQHYPE-NTSWFWBYSA-N 0 0 181.243 0.622 10 0 ACAERN C[C@H]1C[C@@H](C)CN1c1n[nH]c(N)n1 158395858 344126008 /nfs/dbraw/zinc/12/60/08/344126008.db2.gz AHIVYJXVTQHYPE-RITPCOANSA-N 0 0 181.243 0.622 10 0 ACAERN O[C@H](Cn1cncn1)C1CCCC1 158481540 344127492 /nfs/dbraw/zinc/12/74/92/344127492.db2.gz FXWCTYDHSWLOJA-SECBINFHSA-N 0 0 181.239 0.829 10 0 ACAERN C[C@@H](NC(N)=S)[C@H]1CCOC1 158513076 344128097 /nfs/dbraw/zinc/12/80/97/344128097.db2.gz INAFCBWTAAQIOG-RITPCOANSA-N 0 0 174.269 0.245 10 0 ACAERN C[C@H](O)CN1C(=O)[C@@H](C)[C@H](C)C1=O 158510170 344128143 /nfs/dbraw/zinc/12/81/43/344128143.db2.gz ZDEUSPAYUSUXRE-ACZMJKKPSA-N 0 0 185.223 0.008 10 0 ACAERN C[C@H](O)CN1C(=O)[C@@H](C)[C@@H](C)C1=O 158510024 344128147 /nfs/dbraw/zinc/12/81/47/344128147.db2.gz ZDEUSPAYUSUXRE-LYFYHCNISA-N 0 0 185.223 0.008 10 0 ACAERN Cn1ccnc1-c1nccc(=O)[nH]1 158551437 344128186 /nfs/dbraw/zinc/12/81/86/344128186.db2.gz PHOUIMVORFXJOJ-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cc1ccn(C[C@@H](O)[C@@H]2CCOC2)n1 158508177 344128198 /nfs/dbraw/zinc/12/81/98/344128198.db2.gz NXEDKOIAXGBNQE-NXEZZACHSA-N 0 0 196.250 0.589 10 0 ACAERN C[C@@H](NC#N)[C@@H]1CCOC1 158540853 344128223 /nfs/dbraw/zinc/12/82/23/344128223.db2.gz UABUJOMCKAFMKB-RNFRBKRXSA-N 0 0 140.186 0.482 10 0 ACAERN Cc1ccn(C[C@H](O)[C@@H]2CCOC2)n1 158508038 344128271 /nfs/dbraw/zinc/12/82/71/344128271.db2.gz NXEDKOIAXGBNQE-ZJUUUORDSA-N 0 0 196.250 0.589 10 0 ACAERN C[C@H](NC(N)=S)[C@@H]1CCOC1 158512638 344128293 /nfs/dbraw/zinc/12/82/93/344128293.db2.gz INAFCBWTAAQIOG-NTSWFWBYSA-N 0 0 174.269 0.245 10 0 ACAERN C[C@@H](NC(N)=S)[C@@H]1CCOC1 158512786 344128319 /nfs/dbraw/zinc/12/83/19/344128319.db2.gz INAFCBWTAAQIOG-PHDIDXHHSA-N 0 0 174.269 0.245 10 0 ACAERN Cc1ccn(C[C@@H](O)[C@H]2CCOC2)n1 158508484 344128483 /nfs/dbraw/zinc/12/84/83/344128483.db2.gz NXEDKOIAXGBNQE-VHSXEESVSA-N 0 0 196.250 0.589 10 0 ACAERN C[C@@H](NC#N)[C@H]1CCOC1 158541134 344128494 /nfs/dbraw/zinc/12/84/94/344128494.db2.gz UABUJOMCKAFMKB-RQJHMYQMSA-N 0 0 140.186 0.482 10 0 ACAERN C[C@H](NC#N)[C@H]1CCOC1 158540980 344128521 /nfs/dbraw/zinc/12/85/21/344128521.db2.gz UABUJOMCKAFMKB-BQBZGAKWSA-N 0 0 140.186 0.482 10 0 ACAERN Cc1ccn(C[C@H](O)[C@H]2CCOC2)n1 158508326 344128524 /nfs/dbraw/zinc/12/85/24/344128524.db2.gz NXEDKOIAXGBNQE-UWVGGRQHSA-N 0 0 196.250 0.589 10 0 ACAERN C[C@H](NC(N)=S)[C@H]1CCOC1 158512930 344128565 /nfs/dbraw/zinc/12/85/65/344128565.db2.gz INAFCBWTAAQIOG-WDSKDSINSA-N 0 0 174.269 0.245 10 0 ACAERN C[C@@H]([C@@H]1CCOC1)N1CCC(=O)C1 158578357 344128767 /nfs/dbraw/zinc/12/87/67/344128767.db2.gz VGJJZLNCSMBLKY-DTWKUNHWSA-N 0 0 183.251 0.686 10 0 ACAERN CC[C@H](OC)c1nccc(NN)n1 158565199 344128763 /nfs/dbraw/zinc/12/87/63/344128763.db2.gz YQFOBUKBKKTJAK-LURJTMIESA-N 0 0 182.227 0.860 10 0 ACAERN C[C@H]([C@@H]1CCOC1)N1CCC(=O)C1 158578492 344128780 /nfs/dbraw/zinc/12/87/80/344128780.db2.gz VGJJZLNCSMBLKY-RKDXNWHRSA-N 0 0 183.251 0.686 10 0 ACAERN CO[C@H](c1nccc(NN)n1)C1CC1 158566071 344128837 /nfs/dbraw/zinc/12/88/37/344128837.db2.gz NREXKOXQRLOHOP-QMMMGPOBSA-N 0 0 194.238 0.860 10 0 ACAERN C[C@@H]([C@H]1CCOC1)N1CCC(=O)C1 158578638 344128910 /nfs/dbraw/zinc/12/89/10/344128910.db2.gz VGJJZLNCSMBLKY-IUCAKERBSA-N 0 0 183.251 0.686 10 0 ACAERN CC[C@@H](OC)c1nccc(NN)n1 158565336 344128926 /nfs/dbraw/zinc/12/89/26/344128926.db2.gz YQFOBUKBKKTJAK-ZCFIWIBFSA-N 0 0 182.227 0.860 10 0 ACAERN COC1(c2nccc(NN)n2)CCC1 158566571 344128967 /nfs/dbraw/zinc/12/89/67/344128967.db2.gz WLGSQALFFDPUFS-UHFFFAOYSA-N 0 0 194.238 0.788 10 0 ACAERN C[C@H]([C@H]1CCOC1)N1CCC(=O)C1 158578787 344129064 /nfs/dbraw/zinc/12/90/64/344129064.db2.gz VGJJZLNCSMBLKY-BDAKNGLRSA-N 0 0 183.251 0.686 10 0 ACAERN Cc1c[nH]nc1NC(=O)c1nc[nH]n1 158572934 344129155 /nfs/dbraw/zinc/12/91/55/344129155.db2.gz GGPXTAZPZKZHDP-UHFFFAOYSA-N 0 0 192.182 0.089 10 0 ACAERN CNc1ccnc(-c2nccn2C)n1 158551735 344129177 /nfs/dbraw/zinc/12/91/77/344129177.db2.gz HSBZFRSYEOGDTN-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CO[C@@H](c1nccc(NN)n1)C1CC1 158565931 344129227 /nfs/dbraw/zinc/12/92/27/344129227.db2.gz NREXKOXQRLOHOP-MRVPVSSYSA-N 0 0 194.238 0.860 10 0 ACAERN Cc1ccncc1NS(N)(=O)=O 158633170 344129523 /nfs/dbraw/zinc/12/95/23/344129523.db2.gz KWJLHSUSGSRZIV-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN O[C@@H](c1cccnc1)c1ccnnc1 158602968 344129570 /nfs/dbraw/zinc/12/95/70/344129570.db2.gz ULALIFJHNVKNNR-JTQLQIEISA-N 0 0 187.202 0.953 10 0 ACAERN Cc1cnccc1NS(N)(=O)=O 158633328 344129611 /nfs/dbraw/zinc/12/96/11/344129611.db2.gz OKNCNYXZBQCGSC-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN NS(=O)(=O)Nc1cccc(F)c1 158630846 344129658 /nfs/dbraw/zinc/12/96/58/344129658.db2.gz QZGGOIRWNUAMPB-UHFFFAOYSA-N 0 0 190.199 0.441 10 0 ACAERN O[C@H](c1cccnc1)c1ccnnc1 158603088 344129712 /nfs/dbraw/zinc/12/97/12/344129712.db2.gz ULALIFJHNVKNNR-SNVBAGLBSA-N 0 0 187.202 0.953 10 0 ACAERN C[C@@H](O)CCNc1ncc(F)cn1 158633211 344129726 /nfs/dbraw/zinc/12/97/26/344129726.db2.gz AMTQYTLOMXEUDZ-ZCFIWIBFSA-N 0 0 185.202 0.799 10 0 ACAERN Cc1ncccc1NS(N)(=O)=O 158636172 344130156 /nfs/dbraw/zinc/13/01/56/344130156.db2.gz KWUYPZXKFVJIAZ-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN Cc1ccc(NS(N)(=O)=O)cn1 158637393 344130333 /nfs/dbraw/zinc/13/03/33/344130333.db2.gz HCFCJKGBPIWYRF-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN O=C1NCCN1C[C@H]1CCCC[C@@H]1O 158664231 344130528 /nfs/dbraw/zinc/13/05/28/344130528.db2.gz BAWZZOQAQNOWFW-BDAKNGLRSA-N 0 0 198.266 0.563 10 0 ACAERN O=C1NCCN1C[C@@H]1CCCC[C@@H]1O 158663937 344130535 /nfs/dbraw/zinc/13/05/35/344130535.db2.gz BAWZZOQAQNOWFW-IUCAKERBSA-N 0 0 198.266 0.563 10 0 ACAERN O=C1NCCN1C[C@@H]1CCCC[C@H]1O 158664089 344130539 /nfs/dbraw/zinc/13/05/39/344130539.db2.gz BAWZZOQAQNOWFW-DTWKUNHWSA-N 0 0 198.266 0.563 10 0 ACAERN CSCC(=O)NC[C@H](O)C(C)C 158661570 344130542 /nfs/dbraw/zinc/13/05/42/344130542.db2.gz ZSBBQORICRVJNV-ZETCQYMHSA-N 0 0 191.296 0.483 10 0 ACAERN O=C1NCCN1[C@H]1CCCC[C@@H]1O 158661318 344130546 /nfs/dbraw/zinc/13/05/46/344130546.db2.gz KZTXTMQNVOXEBB-YUMQZZPRSA-N 0 0 184.239 0.315 10 0 ACAERN O=C1NCCN1C[C@H]1CCCC[C@H]1O 158664388 344130554 /nfs/dbraw/zinc/13/05/54/344130554.db2.gz BAWZZOQAQNOWFW-RKDXNWHRSA-N 0 0 198.266 0.563 10 0 ACAERN O=C1NCCN1[C@@H]1CCCC[C@H]1O 158661192 344130571 /nfs/dbraw/zinc/13/05/71/344130571.db2.gz KZTXTMQNVOXEBB-HTQZYQBOSA-N 0 0 184.239 0.315 10 0 ACAERN CSCC(=O)NC[C@@H](O)C(C)C 158661441 344130575 /nfs/dbraw/zinc/13/05/75/344130575.db2.gz ZSBBQORICRVJNV-SSDOTTSWSA-N 0 0 191.296 0.483 10 0 ACAERN O=C1NCCN1CC1(O)CCCC1 158663796 344130582 /nfs/dbraw/zinc/13/05/82/344130582.db2.gz PEWPNAUVLRSIIU-UHFFFAOYSA-N 0 0 184.239 0.317 10 0 ACAERN CC[C@@](C)(O)CN1CCNC1=O 158663012 344130596 /nfs/dbraw/zinc/13/05/96/344130596.db2.gz NHLGPTARWJFDMJ-MRVPVSSYSA-N 0 0 172.228 0.173 10 0 ACAERN CC[C@](C)(O)CN1CCNC1=O 158662907 344130600 /nfs/dbraw/zinc/13/06/00/344130600.db2.gz NHLGPTARWJFDMJ-QMMMGPOBSA-N 0 0 172.228 0.173 10 0 ACAERN O=C1NCCN1[C@H]1CCCC[C@H]1O 158661439 344130603 /nfs/dbraw/zinc/13/06/03/344130603.db2.gz KZTXTMQNVOXEBB-JGVFFNPUSA-N 0 0 184.239 0.315 10 0 ACAERN O=C1NCCN1[C@@H]1CCCC[C@@H]1O 158661078 344130605 /nfs/dbraw/zinc/13/06/05/344130605.db2.gz KZTXTMQNVOXEBB-SFYZADRCSA-N 0 0 184.239 0.315 10 0 ACAERN CCc1nnc(C)cc1CO 158716792 344130954 /nfs/dbraw/zinc/13/09/54/344130954.db2.gz JWJOYDBFZFXWTE-UHFFFAOYSA-N 0 0 152.197 0.840 10 0 ACAERN Cn1cc([C@@H](O)c2csnn2)cn1 158747615 344131516 /nfs/dbraw/zinc/13/15/16/344131516.db2.gz IGIMIRWSIRSQLM-SSDOTTSWSA-N 0 0 196.235 0.353 10 0 ACAERN CCN(C)c1c(N)cccc1C(N)=O 158747920 344131534 /nfs/dbraw/zinc/13/15/34/344131534.db2.gz RSKMKGGEXZPQBC-UHFFFAOYSA-N 0 0 193.250 0.824 10 0 ACAERN Cn1cc([C@H](O)c2cnns2)cn1 158750092 344131563 /nfs/dbraw/zinc/13/15/63/344131563.db2.gz QZGXBZMMPLDEOG-ZETCQYMHSA-N 0 0 196.235 0.353 10 0 ACAERN NC(=O)c1cccc(N)c1NC1CC1 158746776 344131614 /nfs/dbraw/zinc/13/16/14/344131614.db2.gz RHKXRLVCNWYGAC-UHFFFAOYSA-N 0 0 191.234 0.942 10 0 ACAERN COC(=O)[C@@]1(C(C)=O)C[C@@H]1C 158740453 344131676 /nfs/dbraw/zinc/13/16/76/344131676.db2.gz LXCCHMPCDQUDIH-XNCJUZBTSA-N 0 0 156.181 0.775 10 0 ACAERN Cn1cc([C@@H](O)c2cnns2)cn1 158750215 344131683 /nfs/dbraw/zinc/13/16/83/344131683.db2.gz QZGXBZMMPLDEOG-SSDOTTSWSA-N 0 0 196.235 0.353 10 0 ACAERN CN(C)Nc1c(N)cccc1C(N)=O 158748210 344131730 /nfs/dbraw/zinc/13/17/30/344131730.db2.gz CTAFTWYDOUTTOX-UHFFFAOYSA-N 0 0 194.238 0.256 10 0 ACAERN Nc1cc(C[C@@H](O)C(F)F)ccn1 158738464 344131761 /nfs/dbraw/zinc/13/17/61/344131761.db2.gz FPADTNYAVPTIFJ-ZCFIWIBFSA-N 0 0 188.177 0.832 10 0 ACAERN Cc1cc(C[C@H](O)C(F)F)n(C)n1 158743977 344131790 /nfs/dbraw/zinc/13/17/90/344131790.db2.gz CEKUCFIGASFNCX-ZETCQYMHSA-N 0 0 190.193 0.897 10 0 ACAERN COC(=O)[C@@]1(C(C)=O)C[C@H]1C 158740336 344131815 /nfs/dbraw/zinc/13/18/15/344131815.db2.gz LXCCHMPCDQUDIH-XRGYYRRGSA-N 0 0 156.181 0.775 10 0 ACAERN Cn1cc([C@H](O)c2csnn2)cn1 158747483 344131882 /nfs/dbraw/zinc/13/18/82/344131882.db2.gz IGIMIRWSIRSQLM-ZETCQYMHSA-N 0 0 196.235 0.353 10 0 ACAERN Nc1cc(C[C@H](O)C(F)F)ccn1 158738328 344131886 /nfs/dbraw/zinc/13/18/86/344131886.db2.gz FPADTNYAVPTIFJ-LURJTMIESA-N 0 0 188.177 0.832 10 0 ACAERN CN(C)c1c(N)cccc1C(N)=O 158747579 344131921 /nfs/dbraw/zinc/13/19/21/344131921.db2.gz HPTZZBHMUWXGBX-UHFFFAOYSA-N 0 0 179.223 0.434 10 0 ACAERN CCc1cc(=O)n2[n-]cc(C)c2n1 158750329 344131911 /nfs/dbraw/zinc/13/19/11/344131911.db2.gz XXQLKIKUGINMIB-UHFFFAOYSA-N 0 0 177.207 0.893 10 0 ACAERN Cc1cc(C[C@@H](O)C(F)F)n(C)n1 158744103 344131924 /nfs/dbraw/zinc/13/19/24/344131924.db2.gz CEKUCFIGASFNCX-SSDOTTSWSA-N 0 0 190.193 0.897 10 0 ACAERN CCNc1c(N)cccc1C(N)=O 158747226 344131937 /nfs/dbraw/zinc/13/19/37/344131937.db2.gz UOTDEJIAEZEAPO-UHFFFAOYSA-N 0 0 179.223 0.800 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1cccnc1 158768625 344132165 /nfs/dbraw/zinc/13/21/65/344132165.db2.gz DQVVFNWROHVTSZ-QMMMGPOBSA-N 0 0 194.234 0.534 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1ccco1 158777866 344132183 /nfs/dbraw/zinc/13/21/83/344132183.db2.gz ZBPYQCIUFLWORO-ZETCQYMHSA-N 0 0 183.207 0.732 10 0 ACAERN C[C@H](NC=O)[C@H]1CCOC1 158763839 344132194 /nfs/dbraw/zinc/13/21/94/344132194.db2.gz UBBQEPRTUQCTAM-BQBZGAKWSA-N 0 0 143.186 0.157 10 0 ACAERN C[C@@H](NC=O)[C@@H]1CCOC1 158763705 344132200 /nfs/dbraw/zinc/13/22/00/344132200.db2.gz UBBQEPRTUQCTAM-RNFRBKRXSA-N 0 0 143.186 0.157 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1cccn1C 158775227 344132253 /nfs/dbraw/zinc/13/22/53/344132253.db2.gz UTWNHYCLAOLMNB-QMMMGPOBSA-N 0 0 196.250 0.478 10 0 ACAERN O=C1NCC[C@H]1Cc1cccnc1 158751141 344132310 /nfs/dbraw/zinc/13/23/10/344132310.db2.gz JEXKCXZHXIUSDA-VIFPVBQESA-N 0 0 176.219 0.760 10 0 ACAERN O=C1NCC[C@@H]1Cc1cccnc1 158751290 344132359 /nfs/dbraw/zinc/13/23/59/344132359.db2.gz JEXKCXZHXIUSDA-SECBINFHSA-N 0 0 176.219 0.760 10 0 ACAERN C[C@H](NC=O)[C@@H]1CCOC1 158763564 344132438 /nfs/dbraw/zinc/13/24/38/344132438.db2.gz UBBQEPRTUQCTAM-NKWVEPMBSA-N 0 0 143.186 0.157 10 0 ACAERN C[C@@H](NC=O)[C@H]1CCOC1 158763989 344132474 /nfs/dbraw/zinc/13/24/74/344132474.db2.gz UBBQEPRTUQCTAM-RQJHMYQMSA-N 0 0 143.186 0.157 10 0 ACAERN CC[C@@](N)(C(N)=O)c1ccc(F)cn1 158798230 344132721 /nfs/dbraw/zinc/13/27/21/344132721.db2.gz RXRCYTPNPVPVPE-VIFPVBQESA-N 0 0 197.213 0.270 10 0 ACAERN C[C@@H](Nc1n[nH]c(N)n1)[C@H]1CCOC1 158781087 344132746 /nfs/dbraw/zinc/13/27/46/344132746.db2.gz KVKNUGDAQKCXSQ-RITPCOANSA-N 0 0 197.242 0.224 10 0 ACAERN CN[C@@H](C)c1csnn1 158784155 344132808 /nfs/dbraw/zinc/13/28/08/344132808.db2.gz WYSCAQGIBPMQKE-BYPYZUCNSA-N 0 0 143.215 0.819 10 0 ACAERN CN[C@@H](C)c1cnsn1 158796443 344132827 /nfs/dbraw/zinc/13/28/27/344132827.db2.gz OYYMCDTXKBBOAG-BYPYZUCNSA-N 0 0 143.215 0.819 10 0 ACAERN COC(=O)[C@H]1CCN1N1CCCCC1 158783281 344132836 /nfs/dbraw/zinc/13/28/36/344132836.db2.gz YPOKMLBQINTTFF-SECBINFHSA-N 0 0 198.266 0.635 10 0 ACAERN C[C@@H](CO)N(C)C(=O)C1CC=CC1 158786494 344132848 /nfs/dbraw/zinc/13/28/48/344132848.db2.gz FFEIAESDNYAYJE-QMMMGPOBSA-N 0 0 183.251 0.792 10 0 ACAERN CC[C@@]([NH3+])(C(=O)[O-])c1ccc(F)cn1 158797946 344132875 /nfs/dbraw/zinc/13/28/75/344132875.db2.gz STJWOECCWZGWHW-VIFPVBQESA-N 0 0 198.197 0.869 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1ccc[nH]1 158801648 344132891 /nfs/dbraw/zinc/13/28/91/344132891.db2.gz PHQDICJFQUWGPL-ZETCQYMHSA-N 0 0 182.223 0.468 10 0 ACAERN C[C@@H](Nc1n[nH]c(N)n1)[C@@H]1CCOC1 158780819 344132895 /nfs/dbraw/zinc/13/28/95/344132895.db2.gz KVKNUGDAQKCXSQ-PHDIDXHHSA-N 0 0 197.242 0.224 10 0 ACAERN CC[C@]([NH3+])(C(=O)[O-])c1ccc(F)cn1 158797800 344132928 /nfs/dbraw/zinc/13/29/28/344132928.db2.gz STJWOECCWZGWHW-SECBINFHSA-N 0 0 198.197 0.869 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)[C@@H]1CCOC1 158780672 344132974 /nfs/dbraw/zinc/13/29/74/344132974.db2.gz KVKNUGDAQKCXSQ-NTSWFWBYSA-N 0 0 197.242 0.224 10 0 ACAERN CN[C@H](C)c1csnn1 158784258 344133035 /nfs/dbraw/zinc/13/30/35/344133035.db2.gz WYSCAQGIBPMQKE-SCSAIBSYSA-N 0 0 143.215 0.819 10 0 ACAERN CC[C@](N)(C(N)=O)c1ccc(F)cn1 158798080 344133054 /nfs/dbraw/zinc/13/30/54/344133054.db2.gz RXRCYTPNPVPVPE-SECBINFHSA-N 0 0 197.213 0.270 10 0 ACAERN CN[C@H](C)c1cnsn1 158796594 344133065 /nfs/dbraw/zinc/13/30/65/344133065.db2.gz OYYMCDTXKBBOAG-SCSAIBSYSA-N 0 0 143.215 0.819 10 0 ACAERN CN(C)C(=O)N1CCC[C@@](C)(O)C1 158799554 344133083 /nfs/dbraw/zinc/13/30/83/344133083.db2.gz RYRHYAPBQHLZLH-SECBINFHSA-N 0 0 186.255 0.515 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1ccoc1 158787045 344133089 /nfs/dbraw/zinc/13/30/89/344133089.db2.gz HVAIJVJLENMWOS-ZETCQYMHSA-N 0 0 183.207 0.732 10 0 ACAERN COC(=O)[C@@H]1CCN1N1CCCCC1 158783211 344133093 /nfs/dbraw/zinc/13/30/93/344133093.db2.gz YPOKMLBQINTTFF-VIFPVBQESA-N 0 0 198.266 0.635 10 0 ACAERN C[C@@H](CO)N(C)C(=O)c1ccccn1 158791863 344133095 /nfs/dbraw/zinc/13/30/95/344133095.db2.gz KSLNVOZUHDMIGF-QMMMGPOBSA-N 0 0 194.234 0.534 10 0 ACAERN C[C@@H]([C@H]1CCOC1)N1CCNC1=O 158808313 344133352 /nfs/dbraw/zinc/13/33/52/344133352.db2.gz FJGFIVFOLJWRKW-YUMQZZPRSA-N 0 0 184.239 0.437 10 0 ACAERN C[C@H]([C@H]1CCOC1)N1CCNC1=O 158808445 344133384 /nfs/dbraw/zinc/13/33/84/344133384.db2.gz FJGFIVFOLJWRKW-SFYZADRCSA-N 0 0 184.239 0.437 10 0 ACAERN CC[C@@](O)(C(N)=O)c1ccc(F)cn1 158812485 344133394 /nfs/dbraw/zinc/13/33/94/344133394.db2.gz XXRMCYAFQFQBQC-VIFPVBQESA-N 0 0 198.197 0.304 10 0 ACAERN C[C@@H](CO)N(C)C(=O)[C@@H]1CCCO1 158818862 344133454 /nfs/dbraw/zinc/13/34/54/344133454.db2.gz QZVABMCUCMLLEN-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H]([C@H]1CCOC1)N1CCCNC1=O 158808883 344133496 /nfs/dbraw/zinc/13/34/96/344133496.db2.gz XPYNCIKAGDLVPL-IUCAKERBSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@H]([C@@H]1CCOC1)N1CCNC1=O 158808170 344133497 /nfs/dbraw/zinc/13/34/97/344133497.db2.gz FJGFIVFOLJWRKW-HTQZYQBOSA-N 0 0 184.239 0.437 10 0 ACAERN C[C@@H]([C@@H]1CCOC1)N1CCNC1=O 158807998 344133506 /nfs/dbraw/zinc/13/35/06/344133506.db2.gz FJGFIVFOLJWRKW-JGVFFNPUSA-N 0 0 184.239 0.437 10 0 ACAERN CC[C@](O)(C(N)=O)c1ccc(F)cn1 158812341 344133517 /nfs/dbraw/zinc/13/35/17/344133517.db2.gz XXRMCYAFQFQBQC-SECBINFHSA-N 0 0 198.197 0.304 10 0 ACAERN C[C@@H](CO)N(C)C(=O)[C@H]1CCCO1 158819112 344133523 /nfs/dbraw/zinc/13/35/23/344133523.db2.gz QZVABMCUCMLLEN-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN OCC1(Nc2ncns2)CCC1 158815493 344133533 /nfs/dbraw/zinc/13/35/33/344133533.db2.gz ZJJBYDSYOOBFQM-UHFFFAOYSA-N 0 0 185.252 0.865 10 0 ACAERN C[C@@H]([C@@H]1CCOC1)N1CCCNC1=O 158808593 344133545 /nfs/dbraw/zinc/13/35/45/344133545.db2.gz XPYNCIKAGDLVPL-DTWKUNHWSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@H]([C@H]1CCOC1)N1CCCNC1=O 158809017 344133563 /nfs/dbraw/zinc/13/35/63/344133563.db2.gz XPYNCIKAGDLVPL-BDAKNGLRSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@H]([C@@H]1CCOC1)N1CCCNC1=O 158808741 344133579 /nfs/dbraw/zinc/13/35/79/344133579.db2.gz XPYNCIKAGDLVPL-RKDXNWHRSA-N 0 0 198.266 0.827 10 0 ACAERN CC[C@@](O)(CO)c1ccc(F)cn1 158826642 344133830 /nfs/dbraw/zinc/13/38/30/344133830.db2.gz AIBGWZNNTOGRDL-SECBINFHSA-N 0 0 185.198 0.811 10 0 ACAERN Cc1nccc(N(C)[C@@H](C)CO)n1 158827750 344133838 /nfs/dbraw/zinc/13/38/38/344133838.db2.gz WCAFGMORAAXZJZ-ZETCQYMHSA-N 0 0 181.239 0.602 10 0 ACAERN CC[C@](O)(CO)c1ccc(F)cn1 158826777 344133945 /nfs/dbraw/zinc/13/39/45/344133945.db2.gz AIBGWZNNTOGRDL-VIFPVBQESA-N 0 0 185.198 0.811 10 0 ACAERN Cn1cc(C(=O)c2cnns2)cn1 158862938 344134108 /nfs/dbraw/zinc/13/41/08/344134108.db2.gz DMICYXNLUDHYBQ-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN CCNc1nc(NC)c2[nH]cnc2n1 158860933 344134250 /nfs/dbraw/zinc/13/42/50/344134250.db2.gz KVJKCEVTTJTNAD-UHFFFAOYSA-N 0 0 192.226 0.826 10 0 ACAERN Cn1cc(C(=O)c2csnn2)cn1 158870068 344134346 /nfs/dbraw/zinc/13/43/46/344134346.db2.gz XNTPCBQBQMEWIV-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN CC[C@@H](OC)c1ncnc(N)n1 158890870 344134604 /nfs/dbraw/zinc/13/46/04/344134604.db2.gz YTWYTOQXWVSMCW-RXMQYKEDSA-N 0 0 168.200 0.551 10 0 ACAERN COC1(c2ncnc(N)n2)CCC1 158891304 344134723 /nfs/dbraw/zinc/13/47/23/344134723.db2.gz GELRCYPPXOFVLK-UHFFFAOYSA-N 0 0 180.211 0.479 10 0 ACAERN CO[C@@H](c1ncnc(N)n1)C(C)C 158892176 344134728 /nfs/dbraw/zinc/13/47/28/344134728.db2.gz LGWOGZQRDKATOT-ZCFIWIBFSA-N 0 0 182.227 0.797 10 0 ACAERN CO[C@H](c1ncnc(N)n1)C(C)C 158892028 344134819 /nfs/dbraw/zinc/13/48/19/344134819.db2.gz LGWOGZQRDKATOT-LURJTMIESA-N 0 0 182.227 0.797 10 0 ACAERN CC[C@H](OC)c1nc(C)nc(N)n1 158887665 344134961 /nfs/dbraw/zinc/13/49/61/344134961.db2.gz KNCCTZACLROLOX-LURJTMIESA-N 0 0 182.227 0.860 10 0 ACAERN CC[C@@H](OC)c1nc(C)nc(N)n1 158887777 344134970 /nfs/dbraw/zinc/13/49/70/344134970.db2.gz KNCCTZACLROLOX-ZCFIWIBFSA-N 0 0 182.227 0.860 10 0 ACAERN CC[C@H](OC)c1ncnc(N)n1 158890732 344134972 /nfs/dbraw/zinc/13/49/72/344134972.db2.gz YTWYTOQXWVSMCW-YFKPBYRVSA-N 0 0 168.200 0.551 10 0 ACAERN CCOC(C)(C)c1ncnc(N)n1 158892342 344135018 /nfs/dbraw/zinc/13/50/18/344135018.db2.gz QAHZOASHIOCERW-UHFFFAOYSA-N 0 0 182.227 0.725 10 0 ACAERN COC1(c2nc(C)nc(N)n2)CCC1 158888217 344135028 /nfs/dbraw/zinc/13/50/28/344135028.db2.gz DXGOXIJHBSHIAS-UHFFFAOYSA-N 0 0 194.238 0.788 10 0 ACAERN CCC1(NC(=O)c2nnc[nH]2)CCC1 158889716 344135044 /nfs/dbraw/zinc/13/50/44/344135044.db2.gz BOQRHTIUDWXLET-UHFFFAOYSA-N 0 0 194.238 0.867 10 0 ACAERN C[NH2+]Cc1cc(C(=O)[O-])co1 158947586 344135478 /nfs/dbraw/zinc/13/54/78/344135478.db2.gz PVCBZPULJYCISV-UHFFFAOYSA-N 0 0 155.153 0.697 10 0 ACAERN CNC(=O)NOC(C)(C)C 158955242 344135579 /nfs/dbraw/zinc/13/55/79/344135579.db2.gz AKSCMECIGIXSLP-UHFFFAOYSA-N 0 0 146.190 0.646 10 0 ACAERN CCNc1nc(OC)c2[nH]cnc2n1 158959086 344135611 /nfs/dbraw/zinc/13/56/11/344135611.db2.gz FNAKQBYOKXNUIF-UHFFFAOYSA-N 0 0 193.210 0.793 10 0 ACAERN C[C@H](CO)N(C)c1ncns1 158982425 344135905 /nfs/dbraw/zinc/13/59/05/344135905.db2.gz OFJWQTGDWLJLQN-RXMQYKEDSA-N 0 0 173.241 0.355 10 0 ACAERN Cc1cc(N(C)[C@@H](C)CO)nc(C)n1 158984716 344136185 /nfs/dbraw/zinc/13/61/85/344136185.db2.gz GNXXIUSZQLJORJ-QMMMGPOBSA-N 0 0 195.266 0.910 10 0 ACAERN CNc1nnc([C@@H]2CCCO2)n1C 159013507 344136420 /nfs/dbraw/zinc/13/64/20/344136420.db2.gz OUXCXFARLBSDAR-LURJTMIESA-N 0 0 182.227 0.708 10 0 ACAERN Cc1cc(N(C)[C@H](C)CO)ncn1 158995480 344136464 /nfs/dbraw/zinc/13/64/64/344136464.db2.gz JEQAFQJDHNVAKO-MRVPVSSYSA-N 0 0 181.239 0.602 10 0 ACAERN CNc1nnc(CC[C@@H](C)O)n1C 159014328 344136472 /nfs/dbraw/zinc/13/64/72/344136472.db2.gz SCHFSITVQPJDRB-ZCFIWIBFSA-N 0 0 184.243 0.170 10 0 ACAERN CNc1nnc([C@H]2OCC[C@H]2C)n1C 159008325 344136484 /nfs/dbraw/zinc/13/64/84/344136484.db2.gz DXZKSAQFZHJODE-RQJHMYQMSA-N 0 0 196.254 0.954 10 0 ACAERN CNc1nnc(-c2csnn2)n1C 159004345 344136491 /nfs/dbraw/zinc/13/64/91/344136491.db2.gz VQDDKODXZYAOFM-UHFFFAOYSA-N 0 0 196.239 0.375 10 0 ACAERN CNc1nnc(C[C@@H]2CCCO2)n1C 159010874 344136503 /nfs/dbraw/zinc/13/65/03/344136503.db2.gz XPKXEQRLPQPZGM-ZETCQYMHSA-N 0 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BWMSHHPSFNHKRQ-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN CNc1nnc(-c2ocnc2C)n1C 159007897 344136600 /nfs/dbraw/zinc/13/66/00/344136600.db2.gz YEDTXYOHUWDQSA-UHFFFAOYSA-N 0 0 193.210 0.820 10 0 ACAERN CNc1nnc(-c2cn[nH]c2)n1C 159013776 344136612 /nfs/dbraw/zinc/13/66/12/344136612.db2.gz WOPBACXPIKHWQU-UHFFFAOYSA-N 0 0 178.199 0.247 10 0 ACAERN O[C@H](c1cncnc1)c1ccnnc1 159005392 344136619 /nfs/dbraw/zinc/13/66/19/344136619.db2.gz QFJFFJTZNSSXTK-VIFPVBQESA-N 0 0 188.190 0.348 10 0 ACAERN CNc1nnc(-c2c[nH]nc2C)n1C 159014475 344136621 /nfs/dbraw/zinc/13/66/21/344136621.db2.gz CSPTZCLTCHKSJU-UHFFFAOYSA-N 0 0 192.226 0.555 10 0 ACAERN CNc1nnc([C@@H]2OCC[C@@H]2C)n1C 159008723 344136638 /nfs/dbraw/zinc/13/66/38/344136638.db2.gz DXZKSAQFZHJODE-NKWVEPMBSA-N 0 0 196.254 0.954 10 0 ACAERN CNc1nnc(-c2cnn(C)c2)n1C 159004628 344136656 /nfs/dbraw/zinc/13/66/56/344136656.db2.gz ZVYZYNLCWORBIL-UHFFFAOYSA-N 0 0 192.226 0.257 10 0 ACAERN CNc1nnc(C[C@H]2CCCO2)n1C 159011011 344136659 /nfs/dbraw/zinc/13/66/59/344136659.db2.gz XPKXEQRLPQPZGM-SSDOTTSWSA-N 0 0 196.254 0.578 10 0 ACAERN COC(C)(C)CNC(N)=S 159005349 344136666 /nfs/dbraw/zinc/13/66/66/344136666.db2.gz YLBRPDLARMVICD-UHFFFAOYSA-N 0 0 162.258 0.245 10 0 ACAERN CNc1nnc(C(C)(C)CO)n1C 159013910 344136687 /nfs/dbraw/zinc/13/66/87/344136687.db2.gz FNTNZZRVXQHLSE-UHFFFAOYSA-N 0 0 184.243 0.127 10 0 ACAERN CNc1nnc(C2CCOCC2)n1C 159008879 344136694 /nfs/dbraw/zinc/13/66/94/344136694.db2.gz UGINESGOWIFPOI-UHFFFAOYSA-N 0 0 196.254 0.751 10 0 ACAERN CNc1nnc([C@H]2CCCO2)n1C 159013634 344136703 /nfs/dbraw/zinc/13/67/03/344136703.db2.gz OUXCXFARLBSDAR-ZCFIWIBFSA-N 0 0 182.227 0.708 10 0 ACAERN CNc1nnc(-c2cc[nH]n2)n1C 159007329 344136722 /nfs/dbraw/zinc/13/67/22/344136722.db2.gz QRVBECFFMRQLKX-UHFFFAOYSA-N 0 0 178.199 0.247 10 0 ACAERN O[C@@H](c1cncnc1)c1ccnnc1 159005520 344136730 /nfs/dbraw/zinc/13/67/30/344136730.db2.gz QFJFFJTZNSSXTK-SECBINFHSA-N 0 0 188.190 0.348 10 0 ACAERN CCNc1nnc([C@H](C)O)n1CC 159019874 344136891 /nfs/dbraw/zinc/13/68/91/344136891.db2.gz SCCAFUGZRBERDZ-LURJTMIESA-N 0 0 184.243 0.783 10 0 ACAERN CNc1nnc(CC(F)(F)F)n1C 159016380 344136909 /nfs/dbraw/zinc/13/69/09/344136909.db2.gz ZVVKATBTBJPAEY-UHFFFAOYSA-N 0 0 194.160 0.962 10 0 ACAERN CNc1nnc([C@@H]2CCOC2)n1C 159014936 344136921 /nfs/dbraw/zinc/13/69/21/344136921.db2.gz ZXJXTTRXRJBDLD-ZCFIWIBFSA-N 0 0 182.227 0.361 10 0 ACAERN CNc1nnc([C@H]2CCOC2)n1C 159015070 344136941 /nfs/dbraw/zinc/13/69/41/344136941.db2.gz ZXJXTTRXRJBDLD-LURJTMIESA-N 0 0 182.227 0.361 10 0 ACAERN CCNc1nnc([C@@H](C)O)n1CC 159020495 344136970 /nfs/dbraw/zinc/13/69/70/344136970.db2.gz SCCAFUGZRBERDZ-ZCFIWIBFSA-N 0 0 184.243 0.783 10 0 ACAERN CSCCC(=O)N(C)[C@@H](C)CO 159022036 344137031 /nfs/dbraw/zinc/13/70/31/344137031.db2.gz STFNVDUUMPGFPH-ZETCQYMHSA-N 0 0 191.296 0.579 10 0 ACAERN CNc1nnc(-c2ccnn2C)n1C 159016700 344137089 /nfs/dbraw/zinc/13/70/89/344137089.db2.gz DMCVKFHRRXDRJQ-UHFFFAOYSA-N 0 0 192.226 0.257 10 0 ACAERN CCNc1nnc(C(C)(C)O)n1CC 159020963 344137101 /nfs/dbraw/zinc/13/71/01/344137101.db2.gz WLFQNLAYEDTUEL-UHFFFAOYSA-N 0 0 198.270 0.957 10 0 ACAERN CNc1nnc([C@@]2(C)CCCO2)n1C 159015767 344137134 /nfs/dbraw/zinc/13/71/34/344137134.db2.gz CWMUAZNVINOFTD-SECBINFHSA-N 0 0 196.254 0.882 10 0 ACAERN CSCCC(=O)N(C)[C@H](C)CO 159022165 344137137 /nfs/dbraw/zinc/13/71/37/344137137.db2.gz STFNVDUUMPGFPH-SSDOTTSWSA-N 0 0 191.296 0.579 10 0 ACAERN Cc1n[nH]cc1C(=O)N(C)[C@@H](C)CO 159047401 344137355 /nfs/dbraw/zinc/13/73/55/344137355.db2.gz GUXRVMKXIADMLK-LURJTMIESA-N 0 0 197.238 0.171 10 0 ACAERN COC(=O)N(C)[C@@H](C)CO 159037605 344137448 /nfs/dbraw/zinc/13/74/48/344137448.db2.gz HOYALYBKWZWWFT-YFKPBYRVSA-N 0 0 147.174 0.065 10 0 ACAERN CC(C)[C@H](C)n1c([O-])cc(=O)[nH]c1=O 159050587 344137425 /nfs/dbraw/zinc/13/74/25/344137425.db2.gz IURDPPPZVCXJQF-LURJTMIESA-N 0 0 198.222 0.499 10 0 ACAERN CC(C)[C@@H](C)n1c([O-])cc(=O)[nH]c1=O 159050505 344137483 /nfs/dbraw/zinc/13/74/83/344137483.db2.gz IURDPPPZVCXJQF-ZCFIWIBFSA-N 0 0 198.222 0.499 10 0 ACAERN CCOC(=O)c1nnc(NC)n1C 159048340 344137566 /nfs/dbraw/zinc/13/75/66/344137566.db2.gz ZGUWHDUWOVSHBT-UHFFFAOYSA-N 0 0 184.199 0.034 10 0 ACAERN CC[C@@H](C)n1c([O-])cc(=O)[nH]c1=O 159049045 344137571 /nfs/dbraw/zinc/13/75/71/344137571.db2.gz FSHZZZRRLOQVSR-RXMQYKEDSA-N 0 0 184.195 0.213 10 0 ACAERN CSCC(=O)N(C)[C@H](C)CO 159037996 344137599 /nfs/dbraw/zinc/13/75/99/344137599.db2.gz GVRLMDNRQFRHBK-ZCFIWIBFSA-N 0 0 177.269 0.189 10 0 ACAERN CCC(CC)n1c([O-])cc(=O)[nH]c1=O 159049738 344137613 /nfs/dbraw/zinc/13/76/13/344137613.db2.gz RRLQNEJTUNJMAH-UHFFFAOYSA-N 0 0 198.222 0.603 10 0 ACAERN CC[C@H](C)n1c([O-])cc(=O)[nH]c1=O 159049150 344137618 /nfs/dbraw/zinc/13/76/18/344137618.db2.gz FSHZZZRRLOQVSR-YFKPBYRVSA-N 0 0 184.195 0.213 10 0 ACAERN CSCC(=O)N(C)[C@@H](C)CO 159037872 344137650 /nfs/dbraw/zinc/13/76/50/344137650.db2.gz GVRLMDNRQFRHBK-LURJTMIESA-N 0 0 177.269 0.189 10 0 ACAERN CONC(=O)N1CCC(C)CC1 159059700 344138037 /nfs/dbraw/zinc/13/80/37/344138037.db2.gz VMKBCFPHBPFNHS-UHFFFAOYSA-N 0 0 172.228 0.989 10 0 ACAERN COC(C)(C)CNC#N 159071757 344138260 /nfs/dbraw/zinc/13/82/60/344138260.db2.gz IVSFLFMSIFWTEH-UHFFFAOYSA-N 0 0 128.175 0.482 10 0 ACAERN CNc1nnc(COC(C)C)n1C 159089789 344138779 /nfs/dbraw/zinc/13/87/79/344138779.db2.gz BTOWUUKJOGRPRF-UHFFFAOYSA-N 0 0 184.243 0.782 10 0 ACAERN O=C(c1cncnc1)c1cnns1 159114751 344138817 /nfs/dbraw/zinc/13/88/17/344138817.db2.gz LXHXAAVFYSBVMX-UHFFFAOYSA-N 0 0 192.203 0.559 10 0 ACAERN O=C(c1cncnc1)c1cnsn1 159111743 344138867 /nfs/dbraw/zinc/13/88/67/344138867.db2.gz IFUIDUYGTARMJX-UHFFFAOYSA-N 0 0 192.203 0.559 10 0 ACAERN CON(C)C(=O)c1cc(C)nnc1C 159106892 344139105 /nfs/dbraw/zinc/13/91/05/344139105.db2.gz CIZVSYKQEDQVJU-UHFFFAOYSA-N 0 0 195.222 0.727 10 0 ACAERN CCOC(=O)CC[N@H+](C)[C@@H](C)CO 159130365 344139266 /nfs/dbraw/zinc/13/92/66/344139266.db2.gz UHDIRZQFVKNVSB-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN CC(C)OCc1nncn1C 159147353 344139269 /nfs/dbraw/zinc/13/92/69/344139269.db2.gz XIWGZUQWDMKLPO-UHFFFAOYSA-N 0 0 155.201 0.740 10 0 ACAERN O=C(c1cncnc1)c1csnn1 159126893 344139447 /nfs/dbraw/zinc/13/94/47/344139447.db2.gz PRGPPAQQVPIEND-UHFFFAOYSA-N 0 0 192.203 0.559 10 0 ACAERN COC1(c2noc(N)n2)CCOCC1 159203568 344139907 /nfs/dbraw/zinc/13/99/07/344139907.db2.gz XFFRFDKMHNKZIT-UHFFFAOYSA-N 0 0 199.210 0.304 10 0 ACAERN O=C1CC(=O)N(CCC2CCC2)C1 159199319 344140013 /nfs/dbraw/zinc/14/00/13/344140013.db2.gz LARSJGGXFVRROH-UHFFFAOYSA-N 0 0 181.235 0.978 10 0 ACAERN Cc1nccnc1N[C@@H](C)C(N)=O 159183893 344140042 /nfs/dbraw/zinc/14/00/42/344140042.db2.gz JMVRZXHJPQIDAX-YFKPBYRVSA-N 0 0 180.211 0.071 10 0 ACAERN COC(C)(C)CN1CCC(=O)CC1=O 159211460 344140205 /nfs/dbraw/zinc/14/02/05/344140205.db2.gz IZQVTXHTVMBVJC-UHFFFAOYSA-N 0 0 199.250 0.603 10 0 ACAERN COC(C)(C)CN1CCC(=O)C1=O 159211300 344140219 /nfs/dbraw/zinc/14/02/19/344140219.db2.gz QGPZOFIWZSBHPL-UHFFFAOYSA-N 0 0 185.223 0.213 10 0 ACAERN COC(=O)C(=O)N1CCCC[C@H]1C 159219416 344140554 /nfs/dbraw/zinc/14/05/54/344140554.db2.gz NFIAGSMMVKIZGZ-SSDOTTSWSA-N 0 0 185.223 0.560 10 0 ACAERN COC(=O)C(=O)Nc1cccc(C)n1 159221751 344140559 /nfs/dbraw/zinc/14/05/59/344140559.db2.gz ITHWBVRFFVLWTG-UHFFFAOYSA-N 0 0 194.190 0.502 10 0 ACAERN COC(=O)c1nc2ccc(N)[nH]c-2n1 159216306 344140575 /nfs/dbraw/zinc/14/05/75/344140575.db2.gz USJNODAITVSEAC-UHFFFAOYSA-N 0 0 192.178 0.327 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CCC[C@H](C)C1 159218540 344140597 /nfs/dbraw/zinc/14/05/97/344140597.db2.gz KLKBOYVNYNBKFU-JGVFFNPUSA-N 0 0 199.250 0.854 10 0 ACAERN COC(=O)C(=O)N[C@H]1CCC[C@H](C)C1 159218246 344140608 /nfs/dbraw/zinc/14/06/08/344140608.db2.gz KLKBOYVNYNBKFU-YUMQZZPRSA-N 0 0 199.250 0.854 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CCC[C@@H](C)C1 159218390 344140635 /nfs/dbraw/zinc/14/06/35/344140635.db2.gz KLKBOYVNYNBKFU-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN CONC(=O)N1CCC[C@@H](C)C1 159220679 344140647 /nfs/dbraw/zinc/14/06/47/344140647.db2.gz WNSWBGZQRYQQIJ-SSDOTTSWSA-N 0 0 172.228 0.989 10 0 ACAERN COC(=O)C(=O)Nc1ncccc1C 159219125 344140651 /nfs/dbraw/zinc/14/06/51/344140651.db2.gz SBYCTXZWUGTUIP-UHFFFAOYSA-N 0 0 194.190 0.502 10 0 ACAERN COC(=O)C(=O)NC1CCC(C)CC1 159221894 344140677 /nfs/dbraw/zinc/14/06/77/344140677.db2.gz GZBIKRNPQKLERX-UHFFFAOYSA-N 0 0 199.250 0.854 10 0 ACAERN COC(=O)C(=O)N[C@H]1CCC[C@@H](C)C1 159218100 344140679 /nfs/dbraw/zinc/14/06/79/344140679.db2.gz KLKBOYVNYNBKFU-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CCn1cc(NC(=O)C(=O)OC)cn1 159227516 344140704 /nfs/dbraw/zinc/14/07/04/344140704.db2.gz DGUGEWNRWUVDRD-UHFFFAOYSA-N 0 0 197.194 0.015 10 0 ACAERN CCC(=O)N1CCC(=O)[C@@H](C)C1 159232333 344140726 /nfs/dbraw/zinc/14/07/26/344140726.db2.gz WLEZPQMHOQPIGA-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN CONC(=O)N1CCC[C@H](C)C1 159220807 344140775 /nfs/dbraw/zinc/14/07/75/344140775.db2.gz WNSWBGZQRYQQIJ-ZETCQYMHSA-N 0 0 172.228 0.989 10 0 ACAERN COC(=O)C(=O)Nc1ccc(C)cn1 159218978 344140793 /nfs/dbraw/zinc/14/07/93/344140793.db2.gz NWOFOBDSMNYLNS-UHFFFAOYSA-N 0 0 194.190 0.502 10 0 ACAERN COC(=O)C(=O)Nc1c(C)n[nH]c1C 159228360 344140799 /nfs/dbraw/zinc/14/07/99/344140799.db2.gz FPGKJVWWMPDPLV-UHFFFAOYSA-N 0 0 197.194 0.138 10 0 ACAERN COC(=O)C(=O)N1[C@H](C)CCC[C@H]1C 159222935 344140800 /nfs/dbraw/zinc/14/08/00/344140800.db2.gz NSTXTMBWVKQCQB-HTQZYQBOSA-N 0 0 199.250 0.949 10 0 ACAERN COC(=O)C(=O)N1CCC[C@@H](C)[C@@H]1C 159253619 344141041 /nfs/dbraw/zinc/14/10/41/344141041.db2.gz BNEAALLHYBJUPC-SFYZADRCSA-N 0 0 199.250 0.806 10 0 ACAERN COC(=O)C(=O)N1C[C@H](C)CC[C@H]1C 159272906 344141069 /nfs/dbraw/zinc/14/10/69/344141069.db2.gz WJXQNYWYBCLOAP-HTQZYQBOSA-N 0 0 199.250 0.806 10 0 ACAERN COC(=O)C(=O)N1C[C@@H](C)[C@@H](C)C1 159274743 344141074 /nfs/dbraw/zinc/14/10/74/344141074.db2.gz TVBYPMBTJMKUMV-KNVOCYPGSA-N 0 0 185.223 0.274 10 0 ACAERN COC(=O)C(=O)Nc1ccccc1N 159234100 344141076 /nfs/dbraw/zinc/14/10/76/344141076.db2.gz PMWOQSQDKDMGDJ-UHFFFAOYSA-N 0 0 194.190 0.380 10 0 ACAERN COC(=O)C(=O)N1CCC[C@H](C)[C@@H]1C 159253719 344141081 /nfs/dbraw/zinc/14/10/81/344141081.db2.gz BNEAALLHYBJUPC-YUMQZZPRSA-N 0 0 199.250 0.806 10 0 ACAERN COC(=O)C(=O)N1C[C@@H](C)CC[C@@H]1C 159272784 344141162 /nfs/dbraw/zinc/14/11/62/344141162.db2.gz WJXQNYWYBCLOAP-YUMQZZPRSA-N 0 0 199.250 0.806 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CC[C@H](C)[C@H]1C 159270861 344141222 /nfs/dbraw/zinc/14/12/22/344141222.db2.gz ZZTPHGHXXIUHCA-XLPZGREQSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)C(=O)N1CCC[C@H](C)CC1 159260355 344141226 /nfs/dbraw/zinc/14/12/26/344141226.db2.gz QEJXEOCANULJGQ-QMMMGPOBSA-N 0 0 199.250 0.808 10 0 ACAERN COC(=O)C(=O)N1CCCCC[C@@H]1C 159265901 344141231 /nfs/dbraw/zinc/14/12/31/344141231.db2.gz JHLMXEJTECEVPP-QMMMGPOBSA-N 0 0 199.250 0.951 10 0 ACAERN COC(=O)C(=O)N1C[C@@H](C)CC[C@H]1C 159273018 344141236 /nfs/dbraw/zinc/14/12/36/344141236.db2.gz WJXQNYWYBCLOAP-JGVFFNPUSA-N 0 0 199.250 0.806 10 0 ACAERN C/C=C/CN1CCOC[C@@H]1CO 159248971 344141241 /nfs/dbraw/zinc/14/12/41/344141241.db2.gz ROMZIERAWYKHHW-HPOULIHZSA-N 0 0 171.240 0.256 10 0 ACAERN COC(=O)C(=O)N1CCC[C@@H](C)[C@H]1C 159253421 344141265 /nfs/dbraw/zinc/14/12/65/344141265.db2.gz BNEAALLHYBJUPC-HTQZYQBOSA-N 0 0 199.250 0.806 10 0 ACAERN COC(=O)C(=O)N1CCCC(C)(C)C1 159264907 344141289 /nfs/dbraw/zinc/14/12/89/344141289.db2.gz FKPNHANUPSPTKA-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CSCCN1CCOC[C@@H]1CO 159265947 344141325 /nfs/dbraw/zinc/14/13/25/344141325.db2.gz AUFFPRLGWYAHCM-QMMMGPOBSA-N 0 0 191.296 0.043 10 0 ACAERN COC(=O)C(=O)N1CCC[C@H](C)[C@H]1C 159253539 344141342 /nfs/dbraw/zinc/14/13/42/344141342.db2.gz BNEAALLHYBJUPC-JGVFFNPUSA-N 0 0 199.250 0.806 10 0 ACAERN COC(=O)C(=O)N1CCCC1(C)C 159257394 344141352 /nfs/dbraw/zinc/14/13/52/344141352.db2.gz UQKWFIPAMWLSHG-UHFFFAOYSA-N 0 0 185.223 0.560 10 0 ACAERN COC(=O)C(=O)N1C[C@@H](C)[C@H](C)C1 159274990 344141357 /nfs/dbraw/zinc/14/13/57/344141357.db2.gz TVBYPMBTJMKUMV-RNFRBKRXSA-N 0 0 185.223 0.274 10 0 ACAERN COC(=O)C(=O)Nc1onc(C)c1C 159271585 344141366 /nfs/dbraw/zinc/14/13/66/344141366.db2.gz SUYWVQRCUFYGDY-UHFFFAOYSA-N 0 0 198.178 0.403 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CC[C@@H](C)[C@H]1C 159270741 344141372 /nfs/dbraw/zinc/14/13/72/344141372.db2.gz ZZTPHGHXXIUHCA-BWZBUEFSSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)C(=O)N1CCC[C@@H](C)CC1 159260226 344141375 /nfs/dbraw/zinc/14/13/75/344141375.db2.gz QEJXEOCANULJGQ-MRVPVSSYSA-N 0 0 199.250 0.808 10 0 ACAERN COC(=O)C(=O)N1C[C@H](C)CC[C@@H]1C 159272673 344141395 /nfs/dbraw/zinc/14/13/95/344141395.db2.gz WJXQNYWYBCLOAP-SFYZADRCSA-N 0 0 199.250 0.806 10 0 ACAERN COC(=O)C(=O)NC1(C)CCCCC1 159250157 344141399 /nfs/dbraw/zinc/14/13/99/344141399.db2.gz NVECGDGIAYXXDT-UHFFFAOYSA-N 0 0 199.250 0.998 10 0 ACAERN C/C=C/CN1CCOC[C@H]1CO 159249114 344141416 /nfs/dbraw/zinc/14/14/16/344141416.db2.gz ROMZIERAWYKHHW-GKQMSVHHSA-N 0 0 171.240 0.256 10 0 ACAERN CSCCN1CCOC[C@H]1CO 159266085 344141447 /nfs/dbraw/zinc/14/14/47/344141447.db2.gz AUFFPRLGWYAHCM-MRVPVSSYSA-N 0 0 191.296 0.043 10 0 ACAERN COC(=O)C(=O)N[C@H]1CCCC1(C)C 159276478 344141424 /nfs/dbraw/zinc/14/14/24/344141424.db2.gz CWTLNJXUQDGZOA-ZETCQYMHSA-N 0 0 199.250 0.854 10 0 ACAERN COC(=O)C(=O)Nc1ccnc(C)c1 159275144 344141431 /nfs/dbraw/zinc/14/14/31/344141431.db2.gz XFSPETUQGBCTJD-UHFFFAOYSA-N 0 0 194.190 0.502 10 0 ACAERN COC(=O)C(=O)Nc1cnccc1C 159259207 344141435 /nfs/dbraw/zinc/14/14/35/344141435.db2.gz BBTVYFVRUWXXIW-UHFFFAOYSA-N 0 0 194.190 0.502 10 0 ACAERN COC(=O)C(=O)N1CCCCC[C@H]1C 159265768 344141439 /nfs/dbraw/zinc/14/14/39/344141439.db2.gz JHLMXEJTECEVPP-MRVPVSSYSA-N 0 0 199.250 0.951 10 0 ACAERN COC(=O)C(=O)N1C[C@H](C)[C@@H](C)C1 159274859 344141469 /nfs/dbraw/zinc/14/14/69/344141469.db2.gz TVBYPMBTJMKUMV-BQBZGAKWSA-N 0 0 185.223 0.274 10 0 ACAERN CC(C)=CCN1CCOC[C@@H]1CO 159284903 344141649 /nfs/dbraw/zinc/14/16/49/344141649.db2.gz WGXZFDMVEMQLQS-JTQLQIEISA-N 0 0 185.267 0.646 10 0 ACAERN CC[C@@H](O)c1ccnnc1 159277765 344141695 /nfs/dbraw/zinc/14/16/95/344141695.db2.gz RTXJRBLZIQVAML-SSDOTTSWSA-N 0 0 138.170 0.920 10 0 ACAERN COC(=O)c1nc2cnccc2n1C 159285567 344141733 /nfs/dbraw/zinc/14/17/33/344141733.db2.gz DALCWGRZNDQHPO-UHFFFAOYSA-N 0 0 191.190 0.755 10 0 ACAERN CC[C@@H](O)c1cnns1 159284236 344141825 /nfs/dbraw/zinc/14/18/25/344141825.db2.gz UWFFLYJSTIAGCM-SCSAIBSYSA-N 0 0 144.199 0.982 10 0 ACAERN COC(=O)c1nnc([C@H]2CCOC2)o1 159289354 344141835 /nfs/dbraw/zinc/14/18/35/344141835.db2.gz RNKQTXNTNUWGJP-YFKPBYRVSA-N 0 0 198.178 0.360 10 0 ACAERN COC(=O)c1nnc([C@H]2C[C@H]2C)o1 159293513 344141842 /nfs/dbraw/zinc/14/18/42/344141842.db2.gz VQKOVHMLZZCGSR-UHNVWZDZSA-N 0 0 182.179 0.980 10 0 ACAERN COC(=O)c1nnc([C@@H]2CCOC2)o1 159289214 344141853 /nfs/dbraw/zinc/14/18/53/344141853.db2.gz RNKQTXNTNUWGJP-RXMQYKEDSA-N 0 0 198.178 0.360 10 0 ACAERN CC[C@H](O)CNc1ncccc1N 159303689 344141868 /nfs/dbraw/zinc/14/18/68/344141868.db2.gz UTECDNJSZYFJRG-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN COC(=O)c1nnc(-c2cn[nH]c2)o1 159294407 344141934 /nfs/dbraw/zinc/14/19/34/344141934.db2.gz UUUVZQQOJJNEGV-UHFFFAOYSA-N 0 0 194.150 0.246 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CCCC1(C)C 159276610 344141940 /nfs/dbraw/zinc/14/19/40/344141940.db2.gz CWTLNJXUQDGZOA-SSDOTTSWSA-N 0 0 199.250 0.854 10 0 ACAERN CC[C@@H](O)CNc1ncccc1N 159303818 344141949 /nfs/dbraw/zinc/14/19/49/344141949.db2.gz UTECDNJSZYFJRG-SSDOTTSWSA-N 0 0 181.239 0.847 10 0 ACAERN CC[C@H](O)c1ccnnc1 159277617 344141957 /nfs/dbraw/zinc/14/19/57/344141957.db2.gz RTXJRBLZIQVAML-ZETCQYMHSA-N 0 0 138.170 0.920 10 0 ACAERN COC(=O)c1nnc([C@H]2C[C@@H]2C)o1 159293729 344141975 /nfs/dbraw/zinc/14/19/75/344141975.db2.gz VQKOVHMLZZCGSR-WHFBIAKZSA-N 0 0 182.179 0.980 10 0 ACAERN COC(=O)c1nnc([C@@H]2C[C@@H]2C)o1 159293978 344142013 /nfs/dbraw/zinc/14/20/13/344142013.db2.gz VQKOVHMLZZCGSR-CRCLSJGQSA-N 0 0 182.179 0.980 10 0 ACAERN COC(=O)c1nnc(-c2cc[nH]n2)o1 159294873 344142083 /nfs/dbraw/zinc/14/20/83/344142083.db2.gz SSHUZXMVWWENRV-UHFFFAOYSA-N 0 0 194.150 0.246 10 0 ACAERN COC(=O)c1nnc([C@@H]2C[C@H]2C)o1 159293845 344142093 /nfs/dbraw/zinc/14/20/93/344142093.db2.gz VQKOVHMLZZCGSR-RFZPGFLSSA-N 0 0 182.179 0.980 10 0 ACAERN Nc1ccc(N2CC[C@H](CO)C2)cn1 159331882 344142499 /nfs/dbraw/zinc/14/24/99/344142499.db2.gz NNSPXHBRCXRLCP-QMMMGPOBSA-N 0 0 193.250 0.482 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)N[C@@H]1CCOC1 159335866 344143058 /nfs/dbraw/zinc/14/30/58/344143058.db2.gz FVJJUCFAKOOSCR-HRDYMLBCSA-N 0 0 198.266 0.731 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)N[C@@H]1CCOC1 159335614 344143146 /nfs/dbraw/zinc/14/31/46/344143146.db2.gz FVJJUCFAKOOSCR-IWSPIJDZSA-N 0 0 198.266 0.731 10 0 ACAERN COC(C)(C)CNc1cnc(N)cn1 159415138 344144185 /nfs/dbraw/zinc/14/41/85/344144185.db2.gz IEDSWQGIXVRJPD-UHFFFAOYSA-N 0 0 196.254 0.896 10 0 ACAERN C[C@H](O)[C@@H]1CCN(c2ncns2)C1 159433448 344144697 /nfs/dbraw/zinc/14/46/97/344144697.db2.gz OOVSGDJCSKBSCQ-NKWVEPMBSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H](O)[C@H]1CCN(c2ccncn2)C1 159433306 344144513 /nfs/dbraw/zinc/14/45/13/344144513.db2.gz VUKZULMYCFZHOD-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(c2ncns2)C1 159433584 344144581 /nfs/dbraw/zinc/14/45/81/344144581.db2.gz OOVSGDJCSKBSCQ-RNFRBKRXSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@H](O)[C@@H]1CCN(c2ccncn2)C1 159432933 344144664 /nfs/dbraw/zinc/14/46/64/344144664.db2.gz VUKZULMYCFZHOD-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(c2ccncn2)C1 159433060 344144692 /nfs/dbraw/zinc/14/46/92/344144692.db2.gz VUKZULMYCFZHOD-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@H](O)[C@H]1CCN(c2ncns2)C1 159433707 344144709 /nfs/dbraw/zinc/14/47/09/344144709.db2.gz OOVSGDJCSKBSCQ-BQBZGAKWSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@H](O)[C@H]1CCN(c2cccnn2)C1 159437805 344145025 /nfs/dbraw/zinc/14/50/25/344145025.db2.gz IRPWRPZEUHUBRO-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@H](O)[C@H]1CCN(c2nncs2)C1 159437237 344145041 /nfs/dbraw/zinc/14/50/41/344145041.db2.gz YLDNRBVWIUMTBL-BQBZGAKWSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@H](O)[C@H]1CCN(Cc2ncon2)C1 159458213 344145092 /nfs/dbraw/zinc/14/50/92/344145092.db2.gz FRXJEVBHTMUBIL-YUMQZZPRSA-N 0 0 197.238 0.272 10 0 ACAERN C[C@H](O)[C@@H]1CCN(c2nncs2)C1 159436983 344145096 /nfs/dbraw/zinc/14/50/96/344145096.db2.gz YLDNRBVWIUMTBL-NKWVEPMBSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(c2nncs2)C1 159437107 344145103 /nfs/dbraw/zinc/14/51/03/344145103.db2.gz YLDNRBVWIUMTBL-RNFRBKRXSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(c2cccnn2)C1 159437669 344145131 /nfs/dbraw/zinc/14/51/31/344145131.db2.gz IRPWRPZEUHUBRO-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN COC(C)(C)CN1C(=O)CN[C@@H]1C 159456138 344145150 /nfs/dbraw/zinc/14/51/50/344145150.db2.gz KSYPXNLCODBRHE-ZETCQYMHSA-N 0 0 186.255 0.189 10 0 ACAERN C[C@@H](O)[C@H]1CCN(c2nncs2)C1 159437389 344145161 /nfs/dbraw/zinc/14/51/61/344145161.db2.gz YLDNRBVWIUMTBL-RQJHMYQMSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H](O)[C@H]1CCN(c2cccnn2)C1 159437949 344145166 /nfs/dbraw/zinc/14/51/66/344145166.db2.gz IRPWRPZEUHUBRO-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@H](O)[C@@H]1CCN(c2cccnn2)C1 159437551 344145191 /nfs/dbraw/zinc/14/51/91/344145191.db2.gz IRPWRPZEUHUBRO-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H](O)[C@H]1CCN(c2ncns2)C1 159433816 344145276 /nfs/dbraw/zinc/14/52/76/344145276.db2.gz OOVSGDJCSKBSCQ-RQJHMYQMSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H](O)[C@H]1CCN(Cc2ncon2)C1 159458351 344145295 /nfs/dbraw/zinc/14/52/95/344145295.db2.gz FRXJEVBHTMUBIL-SFYZADRCSA-N 0 0 197.238 0.272 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(Cc2ncon2)C1 159458089 344145309 /nfs/dbraw/zinc/14/53/09/344145309.db2.gz FRXJEVBHTMUBIL-HTQZYQBOSA-N 0 0 197.238 0.272 10 0 ACAERN C[C@H](O)[C@@H]1CCN(Cc2ncon2)C1 159457918 344145409 /nfs/dbraw/zinc/14/54/09/344145409.db2.gz FRXJEVBHTMUBIL-JGVFFNPUSA-N 0 0 197.238 0.272 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(Cc2ncno2)C1 159468224 344145661 /nfs/dbraw/zinc/14/56/61/344145661.db2.gz ZQHIUDLPTDZYRE-HTQZYQBOSA-N 0 0 197.238 0.272 10 0 ACAERN CC(=O)CNC(=O)c1oc(C)nc1C 159464158 344145704 /nfs/dbraw/zinc/14/57/04/344145704.db2.gz NBXQYLFYLOFCQA-UHFFFAOYSA-N 0 0 196.206 0.610 10 0 ACAERN CC(=O)CNC(=O)c1ocnc1C 159464291 344145754 /nfs/dbraw/zinc/14/57/54/344145754.db2.gz SRMQCUZMWBKBPQ-UHFFFAOYSA-N 0 0 182.179 0.302 10 0 ACAERN C[C@H](O)[C@H]1CCN(Cc2ncno2)C1 159468356 344145784 /nfs/dbraw/zinc/14/57/84/344145784.db2.gz ZQHIUDLPTDZYRE-YUMQZZPRSA-N 0 0 197.238 0.272 10 0 ACAERN C[C@H](O)[C@@H]1CCN(Cc2ncno2)C1 159468106 344145810 /nfs/dbraw/zinc/14/58/10/344145810.db2.gz ZQHIUDLPTDZYRE-JGVFFNPUSA-N 0 0 197.238 0.272 10 0 ACAERN Cc1ncoc1C1N=NC(=S)N1N 159479629 344145855 /nfs/dbraw/zinc/14/58/55/344145855.db2.gz JRAQVDLQBROHPK-UHFFFAOYSA-N 0 0 197.223 0.244 10 0 ACAERN C1COC[C@@H](c2noc(C3CC3)n2)N1 159504064 344146698 /nfs/dbraw/zinc/14/66/98/344146698.db2.gz GTOYKUKJDMLFJR-ZETCQYMHSA-N 0 0 195.222 0.608 10 0 ACAERN CC(C)(C[NH3+])c1nc(C(=O)[O-])no1 159531109 344147005 /nfs/dbraw/zinc/14/70/05/344147005.db2.gz SSMBIXPEEWKLDZ-UHFFFAOYSA-N 0 0 185.183 0.004 10 0 ACAERN OCC1(Nc2ncccn2)CC1 159539500 344147043 /nfs/dbraw/zinc/14/70/43/344147043.db2.gz ISPZHSYUBPODAJ-UHFFFAOYSA-N 0 0 165.196 0.413 10 0 ACAERN O=C([O-])c1noc([C@H]2CCC[NH2+]2)n1 159528337 344147056 /nfs/dbraw/zinc/14/70/56/344147056.db2.gz DTQOZLGWQWYZRN-SCSAIBSYSA-N 0 0 183.167 0.192 10 0 ACAERN C[C@@H]1C[NH2+]C[C@@H]1c1nc(C(=O)[O-])no1 159537371 344147080 /nfs/dbraw/zinc/14/70/80/344147080.db2.gz KSVMFNUMDCPLPU-UHNVWZDZSA-N 0 0 197.194 0.091 10 0 ACAERN C[C@H]1C[NH2+]C[C@H]1c1nc(C(=O)[O-])no1 159537659 344147145 /nfs/dbraw/zinc/14/71/45/344147145.db2.gz KSVMFNUMDCPLPU-CRCLSJGQSA-N 0 0 197.194 0.091 10 0 ACAERN Cc1ccnc(NC2(CO)CC2)n1 159540150 344147157 /nfs/dbraw/zinc/14/71/57/344147157.db2.gz SFYWQWVTWYFMGY-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Cc1ncoc1C(=O)N1CC(CO)C1 159526940 344147189 /nfs/dbraw/zinc/14/71/89/344147189.db2.gz YRZXGSUIHFSBHB-UHFFFAOYSA-N 0 0 196.206 0.047 10 0 ACAERN [NH3+]C1(c2nc(C(=O)[O-])no2)CCCC1 159541855 344147215 /nfs/dbraw/zinc/14/72/15/344147215.db2.gz RCLNTQBDHOTZQX-UHFFFAOYSA-N 0 0 197.194 0.496 10 0 ACAERN O=C([O-])c1noc([C@@H]2CCC[NH2+]C2)n1 159521840 344147219 /nfs/dbraw/zinc/14/72/19/344147219.db2.gz QIRMIXVAOYEREN-RXMQYKEDSA-N 0 0 197.194 0.235 10 0 ACAERN O=C([O-])c1noc([C@@H]2CCC[NH2+]2)n1 159528468 344147327 /nfs/dbraw/zinc/14/73/27/344147327.db2.gz DTQOZLGWQWYZRN-BYPYZUCNSA-N 0 0 183.167 0.192 10 0 ACAERN Cc1ncoc1C(=O)NC1CC(O)C1 159525944 344147363 /nfs/dbraw/zinc/14/73/63/344147363.db2.gz VIBDOIQHECUEHH-UHFFFAOYSA-N 0 0 196.206 0.236 10 0 ACAERN C[C@@H]1C[NH2+]C[C@H]1c1nc(C(=O)[O-])no1 159537567 344147384 /nfs/dbraw/zinc/14/73/84/344147384.db2.gz KSVMFNUMDCPLPU-RFZPGFLSSA-N 0 0 197.194 0.091 10 0 ACAERN CC1(C)[C@@H](Nc2cn[nH]c2)C[C@H]1O 159549825 344147700 /nfs/dbraw/zinc/14/77/00/344147700.db2.gz PQVKFGZQYQYIFN-JGVFFNPUSA-N 0 0 181.239 0.981 10 0 ACAERN Cc1csc([C@H]2NC(=O)NC2=O)n1 159551391 344147711 /nfs/dbraw/zinc/14/77/11/344147711.db2.gz DKHOHGWBMBYBTK-BYPYZUCNSA-N 0 0 197.219 0.332 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1Nc1cn[nH]c1 159549597 344147720 /nfs/dbraw/zinc/14/77/20/344147720.db2.gz PQVKFGZQYQYIFN-YUMQZZPRSA-N 0 0 181.239 0.981 10 0 ACAERN Cn1ccc(N[C@@H]2C[C@H](O)C2(C)C)n1 159551085 344147779 /nfs/dbraw/zinc/14/77/79/344147779.db2.gz BIVDKILYAPLIFI-SFYZADRCSA-N 0 0 195.266 0.991 10 0 ACAERN Cn1ccc(N[C@@H]2C[C@@H](O)C2(C)C)n1 159551347 344147807 /nfs/dbraw/zinc/14/78/07/344147807.db2.gz BIVDKILYAPLIFI-HTQZYQBOSA-N 0 0 195.266 0.991 10 0 ACAERN Cn1ccc(N[C@H]2C[C@@H](O)C2(C)C)n1 159551508 344147858 /nfs/dbraw/zinc/14/78/58/344147858.db2.gz BIVDKILYAPLIFI-JGVFFNPUSA-N 0 0 195.266 0.991 10 0 ACAERN Cn1ccc(N[C@H]2C[C@H](O)C2(C)C)n1 159551215 344147901 /nfs/dbraw/zinc/14/79/01/344147901.db2.gz BIVDKILYAPLIFI-YUMQZZPRSA-N 0 0 195.266 0.991 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1Nc1cn[nH]c1 159549465 344147938 /nfs/dbraw/zinc/14/79/38/344147938.db2.gz PQVKFGZQYQYIFN-SFYZADRCSA-N 0 0 181.239 0.981 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1Nc1cn[nH]c1 159549695 344148013 /nfs/dbraw/zinc/14/80/13/344148013.db2.gz PQVKFGZQYQYIFN-HTQZYQBOSA-N 0 0 181.239 0.981 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CCN[C@@H](C)C1 159574326 344148379 /nfs/dbraw/zinc/14/83/79/344148379.db2.gz MWKRFKHBRZBPER-JGVFFNPUSA-N 0 0 186.255 0.143 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCN[C@@H](C)C1 159574192 344148514 /nfs/dbraw/zinc/14/85/14/344148514.db2.gz MWKRFKHBRZBPER-YUMQZZPRSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1CC(OCCO)C[C@H](C)O1 159604351 344148853 /nfs/dbraw/zinc/14/88/53/344148853.db2.gz HHQRSWOXYCYRGV-YUMQZZPRSA-N 0 0 174.240 0.951 10 0 ACAERN Cc1csc([C@H](N)c2ncon2)n1 159597282 344148865 /nfs/dbraw/zinc/14/88/65/344148865.db2.gz XSZJSWBVCSSVGP-RXMQYKEDSA-N 0 0 196.235 0.883 10 0 ACAERN CCO[N-]C(=O)[C@@]1(C)CCCC[NH2+]1 159585645 344148948 /nfs/dbraw/zinc/14/89/48/344148948.db2.gz HFJXIOWOEKUZHG-SECBINFHSA-N 0 0 186.255 0.586 10 0 ACAERN C[C@@H]1CC(OC(=O)CN)C[C@@H](C)O1 159588173 344148955 /nfs/dbraw/zinc/14/89/55/344148955.db2.gz BIWKFJCBPZKWJU-RNFRBKRXSA-N 0 0 187.239 0.444 10 0 ACAERN CC(C)c1c(N)nc2n(c1=O)CCN2 159608202 344148960 /nfs/dbraw/zinc/14/89/60/344148960.db2.gz QTSMNDBGNOQKET-UHFFFAOYSA-N 0 0 194.238 0.374 10 0 ACAERN C[C@H]1CC(OC(=O)CN)C[C@H](C)O1 159588033 344148972 /nfs/dbraw/zinc/14/89/72/344148972.db2.gz BIWKFJCBPZKWJU-BQBZGAKWSA-N 0 0 187.239 0.444 10 0 ACAERN C[C@@H]1CC(OCCO)C[C@@H](C)O1 159604411 344149027 /nfs/dbraw/zinc/14/90/27/344149027.db2.gz HHQRSWOXYCYRGV-HTQZYQBOSA-N 0 0 174.240 0.951 10 0 ACAERN CO[N-]C(=O)[C@@]1(C)CCCC[NH2+]1 159585811 344149034 /nfs/dbraw/zinc/14/90/34/344149034.db2.gz HVNNNTBSCPTDAY-MRVPVSSYSA-N 0 0 172.228 0.196 10 0 ACAERN CCCc1c(N)nc2n(c1=O)CCN2 159610812 344149040 /nfs/dbraw/zinc/14/90/40/344149040.db2.gz SWQHUZKAIIJRTB-UHFFFAOYSA-N 0 0 194.238 0.204 10 0 ACAERN COc1ccnc(NC2CC(O)C2)n1 159588819 344149121 /nfs/dbraw/zinc/14/91/21/344149121.db2.gz YSYSPTKNFCLRGL-UHFFFAOYSA-N 0 0 195.222 0.420 10 0 ACAERN Cc1csc([C@@H](N)c2ncon2)n1 159597416 344149123 /nfs/dbraw/zinc/14/91/23/344149123.db2.gz XSZJSWBVCSSVGP-YFKPBYRVSA-N 0 0 196.235 0.883 10 0 ACAERN CO[N-]C(=O)[C@]1(C)CCCC[NH2+]1 159585900 344149146 /nfs/dbraw/zinc/14/91/46/344149146.db2.gz HVNNNTBSCPTDAY-QMMMGPOBSA-N 0 0 172.228 0.196 10 0 ACAERN CCO[N-]C(=O)[C@]1(C)CCCC[NH2+]1 159585571 344149169 /nfs/dbraw/zinc/14/91/69/344149169.db2.gz HFJXIOWOEKUZHG-VIFPVBQESA-N 0 0 186.255 0.586 10 0 ACAERN NC(=O)[C@H](N)c1cc(O)cc(F)c1 159629660 344149445 /nfs/dbraw/zinc/14/94/45/344149445.db2.gz URHLNFZTEQRGGL-SSDOTTSWSA-N 0 0 184.170 0.016 10 0 ACAERN CN[C@H](C(N)=O)c1cc(O)cc(F)c1 159630381 344149472 /nfs/dbraw/zinc/14/94/72/344149472.db2.gz FILRNOXHMJTVCL-QMMMGPOBSA-N 0 0 198.197 0.277 10 0 ACAERN CN[C@@H](C(N)=O)c1cc(O)cc(F)c1 159630469 344149484 /nfs/dbraw/zinc/14/94/84/344149484.db2.gz FILRNOXHMJTVCL-MRVPVSSYSA-N 0 0 198.197 0.277 10 0 ACAERN CC(C)c1cc(=N)n2c(n1)NCCC2 159614382 344149496 /nfs/dbraw/zinc/14/94/96/344149496.db2.gz BGRFJYAOABWGCN-UHFFFAOYSA-N 0 0 192.266 0.959 10 0 ACAERN Cc1cc(NC2(CO)CC2)ncn1 159628197 344149502 /nfs/dbraw/zinc/14/95/02/344149502.db2.gz MUJQEAOBFWKZLR-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN NC(=O)[C@@H](N)c1cc(O)cc(F)c1 159629552 344149541 /nfs/dbraw/zinc/14/95/41/344149541.db2.gz URHLNFZTEQRGGL-ZETCQYMHSA-N 0 0 184.170 0.016 10 0 ACAERN OCc1nccn1Cc1cncs1 159653507 344149584 /nfs/dbraw/zinc/14/95/84/344149584.db2.gz NTAGHEWSUUVBTJ-UHFFFAOYSA-N 0 0 195.247 0.880 10 0 ACAERN N=c1c2c(nc3n1CCCN3)CCC2 159614555 344149639 /nfs/dbraw/zinc/14/96/39/344149639.db2.gz GMQJXUMQSYJIJF-UHFFFAOYSA-N 0 0 190.250 0.857 10 0 ACAERN Cc1nc2n(c(=N)c1C)CCCN2 159614228 344149592 /nfs/dbraw/zinc/14/95/92/344149592.db2.gz RCQINBRGXBLOLJ-UHFFFAOYSA-N 0 0 178.239 0.713 10 0 ACAERN CCc1c(N)nc2n(c1=O)CCCN2 159614080 344149616 /nfs/dbraw/zinc/14/96/16/344149616.db2.gz YEISSPRVQUOHDJ-UHFFFAOYSA-N 0 0 194.238 0.204 10 0 ACAERN N#CN1CC[C@@H](CCO)C1 159683202 344149947 /nfs/dbraw/zinc/14/99/47/344149947.db2.gz ADNQDKGZFRIFSH-ZETCQYMHSA-N 0 0 140.186 0.172 10 0 ACAERN O=C(NC1(CO)CC1)N1CCCC1 159657571 344150011 /nfs/dbraw/zinc/15/00/11/344150011.db2.gz ZPZOTSDOUQNDPM-UHFFFAOYSA-N 0 0 184.239 0.317 10 0 ACAERN Cc1csc([C@H]2COC(=N)N2)n1 159685512 344150127 /nfs/dbraw/zinc/15/01/27/344150127.db2.gz BFRHJGOSYIGITA-RXMQYKEDSA-N 0 0 183.236 0.838 10 0 ACAERN C[C@@H](O)C[C@@H](C)N1CCNC1=O 159691197 344150132 /nfs/dbraw/zinc/15/01/32/344150132.db2.gz SDUIPCSRTBPVBA-RNFRBKRXSA-N 0 0 172.228 0.171 10 0 ACAERN N#CN1CC[C@H](CCO)C1 159683334 344150156 /nfs/dbraw/zinc/15/01/56/344150156.db2.gz ADNQDKGZFRIFSH-SSDOTTSWSA-N 0 0 140.186 0.172 10 0 ACAERN C[C@H](O)C[C@H](C)N1CCCNC1=O 159690831 344150158 /nfs/dbraw/zinc/15/01/58/344150158.db2.gz QJPQDVNMDZLFEW-YUMQZZPRSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@@H](C[C@@H](C)O)N1CCCNC1=O 159690556 344150163 /nfs/dbraw/zinc/15/01/63/344150163.db2.gz QJPQDVNMDZLFEW-JGVFFNPUSA-N 0 0 186.255 0.561 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cc(O)cc(F)c1 159698272 344150171 /nfs/dbraw/zinc/15/01/71/344150171.db2.gz LMCOKGHGOVSRBW-QMMMGPOBSA-N 0 0 199.181 0.876 10 0 ACAERN C[C@H](O)C[C@@H](C)N1CCNC1=O 159691450 344150176 /nfs/dbraw/zinc/15/01/76/344150176.db2.gz SDUIPCSRTBPVBA-RQJHMYQMSA-N 0 0 172.228 0.171 10 0 ACAERN C[C@@H](O)C[C@@H](C)N1CCCNC1=O 159690681 344150200 /nfs/dbraw/zinc/15/02/00/344150200.db2.gz QJPQDVNMDZLFEW-HTQZYQBOSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@H](O)C[C@H](C)N1CCNC1=O 159691319 344150242 /nfs/dbraw/zinc/15/02/42/344150242.db2.gz SDUIPCSRTBPVBA-BQBZGAKWSA-N 0 0 172.228 0.171 10 0 ACAERN C/C=C(\CC)[C@H]([NH3+])C(=O)[O-] 159685375 344150256 /nfs/dbraw/zinc/15/02/56/344150256.db2.gz LNLPABCKUFFBBD-QVQDZQDPSA-N 0 0 143.186 0.755 10 0 ACAERN Cc1csc([C@@H]2COC(=N)N2)n1 159685367 344150288 /nfs/dbraw/zinc/15/02/88/344150288.db2.gz BFRHJGOSYIGITA-YFKPBYRVSA-N 0 0 183.236 0.838 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cc(O)cc(F)c1 159698423 344150353 /nfs/dbraw/zinc/15/03/53/344150353.db2.gz LMCOKGHGOVSRBW-MRVPVSSYSA-N 0 0 199.181 0.876 10 0 ACAERN C[C@@H](C[C@@H](C)O)N1CCNC1=O 159691067 344150364 /nfs/dbraw/zinc/15/03/64/344150364.db2.gz SDUIPCSRTBPVBA-NKWVEPMBSA-N 0 0 172.228 0.171 10 0 ACAERN C[C@H](O)C[C@@H](C)N1CCCNC1=O 159690956 344150399 /nfs/dbraw/zinc/15/03/99/344150399.db2.gz QJPQDVNMDZLFEW-SFYZADRCSA-N 0 0 186.255 0.561 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1=CCC1 159685220 344150415 /nfs/dbraw/zinc/15/04/15/344150415.db2.gz IXIVZYOSQGHLJD-RXMQYKEDSA-N 0 0 127.143 0.119 10 0 ACAERN O[C@@H](Cc1cncs1)c1nc[nH]n1 159701744 344150825 /nfs/dbraw/zinc/15/08/25/344150825.db2.gz ULMIXBWIQRUGKV-LURJTMIESA-N 0 0 196.235 0.537 10 0 ACAERN O[C@@H](Cc1cncs1)c1cn[nH]n1 159706036 344150894 /nfs/dbraw/zinc/15/08/94/344150894.db2.gz PEGGIQYSUKELGQ-ZETCQYMHSA-N 0 0 196.235 0.537 10 0 ACAERN Cc1csc([C@@H]2NC(=O)N=C2N)n1 159727212 344150979 /nfs/dbraw/zinc/15/09/79/344150979.db2.gz PTDPYDLLIPLLPY-SCSAIBSYSA-N 0 0 196.235 0.573 10 0 ACAERN Cc1csc([C@H]2NC(=O)N=C2N)n1 159727074 344151167 /nfs/dbraw/zinc/15/11/67/344151167.db2.gz PTDPYDLLIPLLPY-BYPYZUCNSA-N 0 0 196.235 0.573 10 0 ACAERN CC(C)(C)C(=O)NC1(CO)CC1 159728292 344151210 /nfs/dbraw/zinc/15/12/10/344151210.db2.gz CVSSEOLEZKYJRS-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN OCC[C@@H]1CCN(c2ccncn2)C1 159748948 344151524 /nfs/dbraw/zinc/15/15/24/344151524.db2.gz CPBZWVSBVTTWQP-VIFPVBQESA-N 0 0 193.250 0.685 10 0 ACAERN Cn1ccnc1N1CC[C@@H](CCO)C1 159748409 344151558 /nfs/dbraw/zinc/15/15/58/344151558.db2.gz VLFGPPDUJZCNFS-VIFPVBQESA-N 0 0 195.266 0.629 10 0 ACAERN CCOC1([C@@H](C)O)CCOCC1 159765170 344151573 /nfs/dbraw/zinc/15/15/73/344151573.db2.gz FGIDMMVKEGVSKX-MRVPVSSYSA-N 0 0 174.240 0.953 10 0 ACAERN OCC[C@H]1CCN(c2ccncn2)C1 159748809 344151586 /nfs/dbraw/zinc/15/15/86/344151586.db2.gz CPBZWVSBVTTWQP-SECBINFHSA-N 0 0 193.250 0.685 10 0 ACAERN Nc1ccc(OC2CCOCC2)nn1 159740556 344151669 /nfs/dbraw/zinc/15/16/69/344151669.db2.gz CNJMHHZJAUEGAD-UHFFFAOYSA-N 0 0 195.222 0.617 10 0 ACAERN Cc1csc([C@H]2OC(N)=NC2=O)n1 159735593 344151724 /nfs/dbraw/zinc/15/17/24/344151724.db2.gz XQRHSBNRDSTTEX-BYPYZUCNSA-N 0 0 197.219 0.364 10 0 ACAERN OCc1cn(Cc2cncs2)nn1 159754035 344151736 /nfs/dbraw/zinc/15/17/36/344151736.db2.gz ZRPNLNCDKAQGSU-UHFFFAOYSA-N 0 0 196.235 0.275 10 0 ACAERN CCOC1([C@H](C)O)CCOCC1 159765257 344151811 /nfs/dbraw/zinc/15/18/11/344151811.db2.gz FGIDMMVKEGVSKX-QMMMGPOBSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1csc([C@@H]2OC(N)=NC2=O)n1 159735734 344151819 /nfs/dbraw/zinc/15/18/19/344151819.db2.gz XQRHSBNRDSTTEX-SCSAIBSYSA-N 0 0 197.219 0.364 10 0 ACAERN Cn1ccnc1N1CC[C@H](CCO)C1 159748230 344151890 /nfs/dbraw/zinc/15/18/90/344151890.db2.gz VLFGPPDUJZCNFS-SECBINFHSA-N 0 0 195.266 0.629 10 0 ACAERN NC(=O)[C@H](O)c1cc(O)cc(F)c1 159773618 344152113 /nfs/dbraw/zinc/15/21/13/344152113.db2.gz XOBIBEGFASGKGS-SSDOTTSWSA-N 0 0 185.154 0.050 10 0 ACAERN Nc1ccc(NCC2CC2)nn1 159796124 344152222 /nfs/dbraw/zinc/15/22/22/344152222.db2.gz PCRUEGXBIZZJSV-UHFFFAOYSA-N 0 0 164.212 0.881 10 0 ACAERN NC(=O)[C@@H](O)c1cc(O)cc(F)c1 159773487 344152256 /nfs/dbraw/zinc/15/22/56/344152256.db2.gz XOBIBEGFASGKGS-ZETCQYMHSA-N 0 0 185.154 0.050 10 0 ACAERN CCNc1ccc(N)nn1 159795809 344152265 /nfs/dbraw/zinc/15/22/65/344152265.db2.gz ASCALRHNEJURJM-UHFFFAOYSA-N 0 0 138.174 0.491 10 0 ACAERN Nc1ccc(NC2CC2)nn1 159795098 344152386 /nfs/dbraw/zinc/15/23/86/344152386.db2.gz GKIYNLPNQYBFEZ-UHFFFAOYSA-N 0 0 150.185 0.633 10 0 ACAERN CC(C)C(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 159825876 344152659 /nfs/dbraw/zinc/15/26/59/344152659.db2.gz NEPAXADYVPNHOW-IVZWLZJFSA-N 0 0 197.278 0.872 10 0 ACAERN CC(C)(CO)Nc1ccc(N)nn1 159808619 344152600 /nfs/dbraw/zinc/15/26/00/344152600.db2.gz QWBDPNJAWGSETP-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN COC[C@@](C)(O)c1cnc(N)s1 159801307 344152605 /nfs/dbraw/zinc/15/26/05/344152605.db2.gz QIGCGWZOTZKXNS-SSDOTTSWSA-N 0 0 188.252 0.579 10 0 ACAERN Nc1ccc(NC2CCOCC2)nn1 159815195 344152652 /nfs/dbraw/zinc/15/26/52/344152652.db2.gz FRVGLXOYFKVKII-UHFFFAOYSA-N 0 0 194.238 0.650 10 0 ACAERN O=C1NCCN1c1ccc(CO)cc1 159812769 344152663 /nfs/dbraw/zinc/15/26/63/344152663.db2.gz KTQUNNPIKNMIBF-UHFFFAOYSA-N 0 0 192.218 0.709 10 0 ACAERN COC[C@](C)(O)c1cnc(N)s1 159801439 344152715 /nfs/dbraw/zinc/15/27/15/344152715.db2.gz QIGCGWZOTZKXNS-ZETCQYMHSA-N 0 0 188.252 0.579 10 0 ACAERN Nc1ccc(NCc2cn[nH]c2)nn1 159822656 344152763 /nfs/dbraw/zinc/15/27/63/344152763.db2.gz UYQCDECPQXWLOW-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1ccc(NC[C@H]2CCOC2)nn1 159825663 344152815 /nfs/dbraw/zinc/15/28/15/344152815.db2.gz DWYRSYSYRVGNDL-SSDOTTSWSA-N 0 0 194.238 0.507 10 0 ACAERN Nc1ccc(NC[C@@H]2CCOC2)nn1 159825503 344152819 /nfs/dbraw/zinc/15/28/19/344152819.db2.gz DWYRSYSYRVGNDL-ZETCQYMHSA-N 0 0 194.238 0.507 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1ccc(N)nn1 159848497 344152994 /nfs/dbraw/zinc/15/29/94/344152994.db2.gz GFMPZAJNAKSGFP-RITPCOANSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H]1C[C@H]1Nc1ccc(N)nn1 159848803 344153040 /nfs/dbraw/zinc/15/30/40/344153040.db2.gz GFMPZAJNAKSGFP-NTSWFWBYSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H]1C[C@@H]1Nc1ccc(N)nn1 159848599 344153074 /nfs/dbraw/zinc/15/30/74/344153074.db2.gz GFMPZAJNAKSGFP-WDSKDSINSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@@H]1C[C@H]1Nc1ccc(N)nn1 159848680 344153100 /nfs/dbraw/zinc/15/31/00/344153100.db2.gz GFMPZAJNAKSGFP-PHDIDXHHSA-N 0 0 164.212 0.879 10 0 ACAERN Cc1cc(N)cc(N(C)CC(N)=O)c1 159854633 344153104 /nfs/dbraw/zinc/15/31/04/344153104.db2.gz VKFQIKMNVRYTIY-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN CNC(=O)CNc1cc(C)cc(N)c1 159854441 344153126 /nfs/dbraw/zinc/15/31/26/344153126.db2.gz IODZYSZLIQHDQL-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN Cc1cc(N)cc(NCC(N)=O)c1 159850414 344153156 /nfs/dbraw/zinc/15/31/56/344153156.db2.gz IDGVACXCHSQZNO-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN N[C@@H](c1cccnc1)c1csnn1 159855736 344153432 /nfs/dbraw/zinc/15/34/32/344153432.db2.gz WEFDBFLCBZTDHZ-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN N[C@H](c1cccnc1)c1csnn1 159855850 344153463 /nfs/dbraw/zinc/15/34/63/344153463.db2.gz WEFDBFLCBZTDHZ-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN CC[C@@](C)(CO)Nc1ccc(N)nn1 159865141 344153475 /nfs/dbraw/zinc/15/34/75/344153475.db2.gz LFNXGGPTOOPXRM-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cncs1 161445503 344191544 /nfs/dbraw/zinc/19/15/44/344191544.db2.gz CZTNLGUGHXWFQI-RXMQYKEDSA-N 0 0 172.209 0.488 10 0 ACAERN C[C@H](O)CCNc1ccc(N)nn1 159867241 344153555 /nfs/dbraw/zinc/15/35/55/344153555.db2.gz HXYFXUFKGJBXTB-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN Cc1cc(N)cc(NC(CO)CO)c1 159862328 344153586 /nfs/dbraw/zinc/15/35/86/344153586.db2.gz LQVSPLRRAGBWAZ-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN CC(C)(O)CNc1ccc(N)nn1 159861227 344153607 /nfs/dbraw/zinc/15/36/07/344153607.db2.gz CTLWSWZHUYWFAY-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN CC[C@](C)(CO)Nc1ccc(N)nn1 159865265 344153617 /nfs/dbraw/zinc/15/36/17/344153617.db2.gz LFNXGGPTOOPXRM-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN Nc1ccc(Nn2cccc2)nn1 159873651 344153620 /nfs/dbraw/zinc/15/36/20/344153620.db2.gz PPKSXLQQCAVPQP-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN CNC(=O)c1ccc(NN)cc1C 159905380 344153872 /nfs/dbraw/zinc/15/38/72/344153872.db2.gz PGMPPPSBQUPVME-UHFFFAOYSA-N 0 0 179.223 0.640 10 0 ACAERN C[C@@H]1CCN(c2ccc(N)nn2)C1 159903167 344153929 /nfs/dbraw/zinc/15/39/29/344153929.db2.gz ONJMINAHTLFUAP-SSDOTTSWSA-N 0 0 178.239 0.905 10 0 ACAERN O=C(NC1(CO)CC1)[C@@H]1CC=CCC1 159908794 344153946 /nfs/dbraw/zinc/15/39/46/344153946.db2.gz ZBDSSEZVZARELW-SECBINFHSA-N 0 0 195.262 0.984 10 0 ACAERN CN(c1ccc(N)nn1)C1CC1 159894275 344153982 /nfs/dbraw/zinc/15/39/82/344153982.db2.gz RZDACMIHACCZJI-UHFFFAOYSA-N 0 0 164.212 0.657 10 0 ACAERN Cc1cc(NN)ccc1C(=O)N(C)C 159900119 344153989 /nfs/dbraw/zinc/15/39/89/344153989.db2.gz VVXAQZRVZIKHDQ-UHFFFAOYSA-N 0 0 193.250 0.982 10 0 ACAERN CC(C)N(C)c1ccc(N)nn1 159884156 344154012 /nfs/dbraw/zinc/15/40/12/344154012.db2.gz PKILECCLXPOYHA-UHFFFAOYSA-N 0 0 166.228 0.903 10 0 ACAERN O=C(NC1(CO)CC1)[C@H]1CC=CCC1 159908921 344154016 /nfs/dbraw/zinc/15/40/16/344154016.db2.gz ZBDSSEZVZARELW-VIFPVBQESA-N 0 0 195.262 0.984 10 0 ACAERN Cc1cccnc1CN1CC(O)C1 159889570 344154041 /nfs/dbraw/zinc/15/40/41/344154041.db2.gz SIYLPCZEBRCYEM-UHFFFAOYSA-N 0 0 178.235 0.567 10 0 ACAERN C[C@H]1CCN(c2ccc(N)nn2)C1 159903299 344154069 /nfs/dbraw/zinc/15/40/69/344154069.db2.gz ONJMINAHTLFUAP-ZETCQYMHSA-N 0 0 178.239 0.905 10 0 ACAERN N[C@@H](c1cccnc1)c1cnns1 159891854 344154108 /nfs/dbraw/zinc/15/41/08/344154108.db2.gz KZUGDBHJJLVHPM-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN N[C@H](c1cccnc1)c1cnsn1 159887835 344154113 /nfs/dbraw/zinc/15/41/13/344154113.db2.gz OEJAMWYUXQFHBR-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Nc1ncc(C2(F)CNC2)s1 159895772 344154121 /nfs/dbraw/zinc/15/41/21/344154121.db2.gz LAYGGGXTLCGDMV-UHFFFAOYSA-N 0 0 173.216 0.493 10 0 ACAERN Cc1ccoc1C(=O)NC1(CO)CC1 159907773 344154136 /nfs/dbraw/zinc/15/41/36/344154136.db2.gz GIWFFJDKWRUVBP-UHFFFAOYSA-N 0 0 195.218 0.843 10 0 ACAERN N[C@H](c1cccnc1)c1cnns1 159891983 344154141 /nfs/dbraw/zinc/15/41/41/344154141.db2.gz KZUGDBHJJLVHPM-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN O=C(NC1(CO)CC1)c1ccccn1 159919477 344154389 /nfs/dbraw/zinc/15/43/89/344154389.db2.gz SIKCSRVSYNRGGW-UHFFFAOYSA-N 0 0 192.218 0.336 10 0 ACAERN O=C(NC1(CO)CC1)c1ccco1 159913296 344154425 /nfs/dbraw/zinc/15/44/25/344154425.db2.gz QHFHDJYXLWWVHI-UHFFFAOYSA-N 0 0 181.191 0.534 10 0 ACAERN O=C(NC1(CO)CC1)C1CC1 159924125 344154428 /nfs/dbraw/zinc/15/44/28/344154428.db2.gz LCPGETHPEJLVMO-UHFFFAOYSA-N 0 0 155.197 0.038 10 0 ACAERN O[C@@]1(C2=COCCC2)CCOC1 159936172 344154721 /nfs/dbraw/zinc/15/47/21/344154721.db2.gz KBWZJSQWJUZIBR-VIFPVBQESA-N 0 0 170.208 0.832 10 0 ACAERN O=C(NC1(CO)CC1)[C@H]1CCCOC1 159934680 344154456 /nfs/dbraw/zinc/15/44/56/344154456.db2.gz VHTSILCJLORFAF-QMMMGPOBSA-N 0 0 199.250 0.054 10 0 ACAERN Cc1occc1C(=O)NC1(CO)CC1 159928658 344154459 /nfs/dbraw/zinc/15/44/59/344154459.db2.gz JGGNNYPQMWCHNP-UHFFFAOYSA-N 0 0 195.218 0.843 10 0 ACAERN Cc1cc(NN)ccc1C(N)=O 159913241 344154523 /nfs/dbraw/zinc/15/45/23/344154523.db2.gz XZKMGAMMSDCEGP-UHFFFAOYSA-N 0 0 165.196 0.380 10 0 ACAERN O=C(NC1(CO)CC1)c1cscn1 159914821 344154526 /nfs/dbraw/zinc/15/45/26/344154526.db2.gz SDZHPXAOQUKPHF-UHFFFAOYSA-N 0 0 198.247 0.398 10 0 ACAERN O=C(NC1(CO)CC1)c1ccc[nH]1 159924714 344154549 /nfs/dbraw/zinc/15/45/49/344154549.db2.gz CMBNYAWZUOIMLV-UHFFFAOYSA-N 0 0 180.207 0.269 10 0 ACAERN O[C@]1(C2=COCCC2)CCOC1 159936313 344154556 /nfs/dbraw/zinc/15/45/56/344154556.db2.gz KBWZJSQWJUZIBR-SECBINFHSA-N 0 0 170.208 0.832 10 0 ACAERN CC(C)C(=O)NC1(CO)CC1 159925913 344154563 /nfs/dbraw/zinc/15/45/63/344154563.db2.gz DBVDIYJQFYYOAX-UHFFFAOYSA-N 0 0 157.213 0.284 10 0 ACAERN O=C(NC1(CO)CC1)c1ccncc1 159925755 344154619 /nfs/dbraw/zinc/15/46/19/344154619.db2.gz WKNQSKRDDFVZDX-UHFFFAOYSA-N 0 0 192.218 0.336 10 0 ACAERN O=C1CC(=C2CCSCC2)C(=O)N1 159932943 344154623 /nfs/dbraw/zinc/15/46/23/344154623.db2.gz MKERLKJLCSXVJR-UHFFFAOYSA-N 0 0 197.259 0.857 10 0 ACAERN O=C(NC1(CO)CC1)c1ccoc1 159917297 344154708 /nfs/dbraw/zinc/15/47/08/344154708.db2.gz DSDZTPZEAJFWFM-UHFFFAOYSA-N 0 0 181.191 0.534 10 0 ACAERN CCC(=O)NC1(CO)CC1 159931969 344154711 /nfs/dbraw/zinc/15/47/11/344154711.db2.gz RBXPJPUBUUBPGB-UHFFFAOYSA-N 0 0 143.186 0.038 10 0 ACAERN O=C(NC1(CO)CC1)C1CC=CC1 159917147 344154712 /nfs/dbraw/zinc/15/47/12/344154712.db2.gz AENMKJPXZOLBMI-UHFFFAOYSA-N 0 0 181.235 0.594 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1ccc(N)nn1 159953213 344154876 /nfs/dbraw/zinc/15/48/76/344154876.db2.gz UHSGEZJXCYXSIL-BQBZGAKWSA-N 0 0 194.238 0.648 10 0 ACAERN O=c1cc[nH]n1[C@@H]1CCCCC[C@@H]1O 159944733 344154883 /nfs/dbraw/zinc/15/48/83/344154883.db2.gz FTZYKCFXYVLDQC-BDAKNGLRSA-N 0 0 196.250 0.898 10 0 ACAERN C[C@H]1OCC[C@@H]1Nc1ccc(N)nn1 159953076 344155068 /nfs/dbraw/zinc/15/50/68/344155068.db2.gz UHSGEZJXCYXSIL-RQJHMYQMSA-N 0 0 194.238 0.648 10 0 ACAERN O=c1cc[nH]n1[C@H]1CCCCC[C@H]1O 159944312 344155105 /nfs/dbraw/zinc/15/51/05/344155105.db2.gz FTZYKCFXYVLDQC-DTWKUNHWSA-N 0 0 196.250 0.898 10 0 ACAERN Nc1ccc(N[C@@H]2CCOC2)nn1 159944647 344155119 /nfs/dbraw/zinc/15/51/19/344155119.db2.gz SNSVAVMBLOJABD-ZCFIWIBFSA-N 0 0 180.211 0.260 10 0 ACAERN O=c1cc[nH]n1[C@@H]1CCCCC[C@H]1O 159944447 344155129 /nfs/dbraw/zinc/15/51/29/344155129.db2.gz FTZYKCFXYVLDQC-RKDXNWHRSA-N 0 0 196.250 0.898 10 0 ACAERN C[C@@H]1OCC[C@H]1Nc1ccc(N)nn1 159952931 344155137 /nfs/dbraw/zinc/15/51/37/344155137.db2.gz UHSGEZJXCYXSIL-NKWVEPMBSA-N 0 0 194.238 0.648 10 0 ACAERN OCC1=COCCC1 159962399 344155405 /nfs/dbraw/zinc/15/54/05/344155405.db2.gz FLLYHNHMLFZPJY-UHFFFAOYSA-N 0 0 114.144 0.673 10 0 ACAERN O[C@@H](c1cnccn1)c1cnsn1 159958286 344155392 /nfs/dbraw/zinc/15/53/92/344155392.db2.gz XTJRTRYIXIQXJK-ZETCQYMHSA-N 0 0 194.219 0.410 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1ccc(N)nn1 159973375 344155407 /nfs/dbraw/zinc/15/54/07/344155407.db2.gz BSGPBTHXLSXDHC-NKWVEPMBSA-N 0 0 196.254 0.488 10 0 ACAERN COC(C)(C)CNc1ccc(N)nn1 159966118 344155640 /nfs/dbraw/zinc/15/56/40/344155640.db2.gz LDKQQMDHBZSRGQ-UHFFFAOYSA-N 0 0 196.254 0.896 10 0 ACAERN C[C@@H](O)C(C)(C)Nc1ccc(N)nn1 159983049 344155914 /nfs/dbraw/zinc/15/59/14/344155914.db2.gz SGJQRCSESHWSEX-ZCFIWIBFSA-N 0 0 196.254 0.630 10 0 ACAERN COC(=O)[C@H](O)C1=COCCC1 159976725 344155915 /nfs/dbraw/zinc/15/59/15/344155915.db2.gz JXAOTLHACXYWHM-SSDOTTSWSA-N 0 0 172.180 0.215 10 0 ACAERN Nc1ccc(NCC2(O)CCC2)nn1 159983795 344155916 /nfs/dbraw/zinc/15/59/16/344155916.db2.gz LNCDKPOBWJDKCC-UHFFFAOYSA-N 0 0 194.238 0.386 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1ccc(N)nn1 159973501 344155919 /nfs/dbraw/zinc/15/59/19/344155919.db2.gz BSGPBTHXLSXDHC-RNFRBKRXSA-N 0 0 196.254 0.488 10 0 ACAERN COC(=O)[C@@H](O)C1=COCCC1 159976834 344155951 /nfs/dbraw/zinc/15/59/51/344155951.db2.gz JXAOTLHACXYWHM-ZETCQYMHSA-N 0 0 172.180 0.215 10 0 ACAERN C[C@H](O)C(C)(C)Nc1ccc(N)nn1 159982911 344156031 /nfs/dbraw/zinc/15/60/31/344156031.db2.gz SGJQRCSESHWSEX-LURJTMIESA-N 0 0 196.254 0.630 10 0 ACAERN CN(CC(F)F)c1ccc(N)nn1 159980853 344156069 /nfs/dbraw/zinc/15/60/69/344156069.db2.gz CLHVUEBGYJMFMI-UHFFFAOYSA-N 0 0 188.181 0.760 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1ccc(N)nn1 159973755 344156130 /nfs/dbraw/zinc/15/61/30/344156130.db2.gz BSGPBTHXLSXDHC-RQJHMYQMSA-N 0 0 196.254 0.488 10 0 ACAERN CC1(NC(=O)[C@H]2CNC(=O)C2)CCC1 160016694 344156518 /nfs/dbraw/zinc/15/65/18/344156518.db2.gz DKSCLDAYOWOSEU-SSDOTTSWSA-N 0 0 196.250 0.181 10 0 ACAERN Nc1ccc(Sc2nc[nH]n2)nn1 160016534 344156686 /nfs/dbraw/zinc/15/66/86/344156686.db2.gz ZNUUIAXJKFDYIH-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN CC1(NC(=O)[C@@H]2CNC(=O)C2)CCC1 160016816 344156732 /nfs/dbraw/zinc/15/67/32/344156732.db2.gz DKSCLDAYOWOSEU-ZETCQYMHSA-N 0 0 196.250 0.181 10 0 ACAERN Nc1ccc(-n2cc(Cl)cn2)nn1 160011830 344156808 /nfs/dbraw/zinc/15/68/08/344156808.db2.gz VUGOVIVKGLHZBJ-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1ccc(O[C@@H]2CCOC2)nn1 160003950 344156831 /nfs/dbraw/zinc/15/68/31/344156831.db2.gz XMKSRXQZYPCRIT-ZCFIWIBFSA-N 0 0 181.195 0.227 10 0 ACAERN Nc1ccc(O[C@H]2CCOC2)nn1 160004080 344156857 /nfs/dbraw/zinc/15/68/57/344156857.db2.gz XMKSRXQZYPCRIT-LURJTMIESA-N 0 0 181.195 0.227 10 0 ACAERN Nc1ccc(SCCO)nn1 160020618 344156901 /nfs/dbraw/zinc/15/69/01/344156901.db2.gz JEUQLTDPZKYTHV-UHFFFAOYSA-N 0 0 171.225 0.143 10 0 ACAERN Nc1ccc(SC2COC2)nn1 160026322 344156993 /nfs/dbraw/zinc/15/69/93/344156993.db2.gz KYKOIZXWZPZGTC-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN Cc1cc(C(=O)[C@@H]2CCOC2)n(C)n1 160026049 344157186 /nfs/dbraw/zinc/15/71/86/344157186.db2.gz UNZLCXOFIQRSOI-MRVPVSSYSA-N 0 0 194.234 0.948 10 0 ACAERN Cc1cc(C(=O)[C@H]2CCOC2)n(C)n1 160026162 344157192 /nfs/dbraw/zinc/15/71/92/344157192.db2.gz UNZLCXOFIQRSOI-QMMMGPOBSA-N 0 0 194.234 0.948 10 0 ACAERN CCOCc1nc(N)cc(NC)n1 160078997 344158064 /nfs/dbraw/zinc/15/80/64/344158064.db2.gz WUNACBTZTBMCNS-UHFFFAOYSA-N 0 0 182.227 0.637 10 0 ACAERN N[C@@H](C1=COCCC1)c1nc[nH]n1 160103845 344158089 /nfs/dbraw/zinc/15/80/89/344158089.db2.gz CQNJXAHPPLWOQU-ZETCQYMHSA-N 0 0 180.211 0.499 10 0 ACAERN N[C@H](C1=COCCC1)c1nc[nH]n1 160103693 344158118 /nfs/dbraw/zinc/15/81/18/344158118.db2.gz CQNJXAHPPLWOQU-SSDOTTSWSA-N 0 0 180.211 0.499 10 0 ACAERN CNc1cc(N)nc(COC)n1 160078690 344158303 /nfs/dbraw/zinc/15/83/03/344158303.db2.gz PIYIWRINNMSYOK-UHFFFAOYSA-N 0 0 168.200 0.247 10 0 ACAERN C[C@H](NS(C)(=O)=O)C1CCC1 160109580 344158664 /nfs/dbraw/zinc/15/86/64/344158664.db2.gz BAUOVHQPKNADIX-LURJTMIESA-N 0 0 177.269 0.724 10 0 ACAERN Cn1ccnc1C(=O)c1cnsn1 160152860 344158725 /nfs/dbraw/zinc/15/87/25/344158725.db2.gz QKDICCKIHBZSQQ-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN N#CNC(=O)c1cncc(F)c1 160140766 344158727 /nfs/dbraw/zinc/15/87/27/344158727.db2.gz XMIBVHLFVOLDOQ-UHFFFAOYSA-N 0 0 165.127 0.432 10 0 ACAERN O=C(c1ccnnc1)c1cnccn1 160167569 344159131 /nfs/dbraw/zinc/15/91/31/344159131.db2.gz UTFBEDPUIOOLBQ-UHFFFAOYSA-N 0 0 186.174 0.498 10 0 ACAERN O=C(c1cnccn1)c1cnsn1 160165465 344159154 /nfs/dbraw/zinc/15/91/54/344159154.db2.gz AXCSHHQMLTZEIU-UHFFFAOYSA-N 0 0 192.203 0.559 10 0 ACAERN O=C(c1cnccn1)c1cnns1 160166687 344159167 /nfs/dbraw/zinc/15/91/67/344159167.db2.gz PJTWEEXYENSBKF-UHFFFAOYSA-N 0 0 192.203 0.559 10 0 ACAERN CC1=CCN(C(=O)c2nc[nH]n2)CC1 160190903 344159316 /nfs/dbraw/zinc/15/93/16/344159316.db2.gz FLEHNUJIAWVMAT-UHFFFAOYSA-N 0 0 351.793 4.240 10 0 ACAERN COc1cccnc1N[C@@H](C)C(N)=O 160208163 344159901 /nfs/dbraw/zinc/15/99/01/344159901.db2.gz HGGMDYYAGRVJGK-LURJTMIESA-N 0 0 195.222 0.376 10 0 ACAERN COc1cccnc1N[C@H](C)C(N)=O 160208283 344160070 /nfs/dbraw/zinc/16/00/70/344160070.db2.gz HGGMDYYAGRVJGK-ZCFIWIBFSA-N 0 0 195.222 0.376 10 0 ACAERN Cn1nccc1/C=C/CO 160239041 344160407 /nfs/dbraw/zinc/16/04/07/344160407.db2.gz NNBSCZKKSNOXAO-NSCUHMNNSA-N 0 0 138.170 0.426 10 0 ACAERN Cn1nccc1[C@@H]1NCCS1 160234715 344160441 /nfs/dbraw/zinc/16/04/41/344160441.db2.gz KDOLWMSQESXGBO-SSDOTTSWSA-N 0 0 169.253 0.755 10 0 ACAERN CCc1nn(C)cc1[C@@H]1CC(=O)N1 160260398 344161047 /nfs/dbraw/zinc/16/10/47/344161047.db2.gz SGAAZUSDKWYICE-QMMMGPOBSA-N 0 0 179.223 0.544 10 0 ACAERN CC(C)NC(=O)[C@@H]1OCC[C@@H]1C 160260470 344161117 /nfs/dbraw/zinc/16/11/17/344161117.db2.gz QENMKGBAPCGIAR-JGVFFNPUSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)NC1CC1 160259238 344161152 /nfs/dbraw/zinc/16/11/52/344161152.db2.gz AMOHULOARZWNSZ-POYBYMJQSA-N 0 0 169.224 0.690 10 0 ACAERN CC(C)NC(=O)[C@H]1OCC[C@H]1C 160260082 344161173 /nfs/dbraw/zinc/16/11/73/344161173.db2.gz QENMKGBAPCGIAR-SFYZADRCSA-N 0 0 171.240 0.936 10 0 ACAERN CC(C)NC(=O)[C@H]1OCC[C@@H]1C 160260219 344161177 /nfs/dbraw/zinc/16/11/77/344161177.db2.gz QENMKGBAPCGIAR-YUMQZZPRSA-N 0 0 171.240 0.936 10 0 ACAERN CCCNC(=O)[C@@H]1OCC[C@@H]1C 160255828 344161229 /nfs/dbraw/zinc/16/12/29/344161229.db2.gz QEBCPZDDHBRWMJ-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CCc1nn(C)cc1[C@H]1CC(=O)N1 160260525 344161234 /nfs/dbraw/zinc/16/12/34/344161234.db2.gz SGAAZUSDKWYICE-MRVPVSSYSA-N 0 0 179.223 0.544 10 0 ACAERN C[C@H]1CCO[C@@H]1C(=O)NC1CC1 160258961 344161235 /nfs/dbraw/zinc/16/12/35/344161235.db2.gz AMOHULOARZWNSZ-XPUUQOCRSA-N 0 0 169.224 0.690 10 0 ACAERN CCCNC(=O)[C@H]1OCC[C@H]1C 160255485 344161245 /nfs/dbraw/zinc/16/12/45/344161245.db2.gz QEBCPZDDHBRWMJ-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN CC(C)NC(=O)[C@@H]1OCC[C@H]1C 160260351 344161247 /nfs/dbraw/zinc/16/12/47/344161247.db2.gz QENMKGBAPCGIAR-HTQZYQBOSA-N 0 0 171.240 0.936 10 0 ACAERN CCNC(=O)[C@@H]1OCC[C@H]1C 160266524 344161396 /nfs/dbraw/zinc/16/13/96/344161396.db2.gz GOXFLPOTVBQXIP-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN CCNC(=O)[C@H]1OCC[C@@H]1C 160266610 344161555 /nfs/dbraw/zinc/16/15/55/344161555.db2.gz GOXFLPOTVBQXIP-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CCNC(=O)[C@H]1OCC[C@H]1C 160266391 344161598 /nfs/dbraw/zinc/16/15/98/344161598.db2.gz GOXFLPOTVBQXIP-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN CCc1nn(C)cc1[C@@H]1CNC(=O)C1 160266505 344161689 /nfs/dbraw/zinc/16/16/89/344161689.db2.gz PRXPEPHFJUHPCU-ZETCQYMHSA-N 0 0 193.250 0.586 10 0 ACAERN CCOC(=O)[C@@H]1OCC[C@@H]1C 160293190 344162050 /nfs/dbraw/zinc/16/20/50/344162050.db2.gz SSIHUYAPSCPNEL-NKWVEPMBSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@H]1OCC[C@@H]1C 160293496 344162196 /nfs/dbraw/zinc/16/21/96/344162196.db2.gz SZKWANWTYSLAQC-NTSWFWBYSA-N 0 0 144.170 0.584 10 0 ACAERN CCN(CCCO)C(=O)C(F)(F)F 160290683 344162222 /nfs/dbraw/zinc/16/22/22/344162222.db2.gz JBOAPJGSLGJAMB-UHFFFAOYSA-N 0 0 199.172 0.780 10 0 ACAERN CCOC(=O)[C@H]1OCC[C@H]1C 160292822 344162234 /nfs/dbraw/zinc/16/22/34/344162234.db2.gz SSIHUYAPSCPNEL-RQJHMYQMSA-N 0 0 158.197 0.975 10 0 ACAERN CC(=O)N[C@H]1CCN([C@@H](C)C(C)=O)C1 160302737 344162545 /nfs/dbraw/zinc/16/25/45/344162545.db2.gz MCMIGAHFHGHJKR-XVKPBYJWSA-N 0 0 198.266 0.174 10 0 ACAERN COc1cccnc1N1CC(C)(O)C1 160309715 344162714 /nfs/dbraw/zinc/16/27/14/344162714.db2.gz VIICYGHHSPTJDD-UHFFFAOYSA-N 0 0 194.234 0.661 10 0 ACAERN CC(=O)N[C@H]1CCN([C@H](C)C(C)=O)C1 160302863 344162841 /nfs/dbraw/zinc/16/28/41/344162841.db2.gz MCMIGAHFHGHJKR-XCBNKYQSSA-N 0 0 198.266 0.174 10 0 ACAERN CNC(=O)N(C)CC1CC(O)C1 160331643 344162985 /nfs/dbraw/zinc/16/29/85/344162985.db2.gz WWRREZVFYNTLHU-UHFFFAOYSA-N 0 0 172.228 0.029 10 0 ACAERN CSCCCN1CC(O)C1 160369338 344163754 /nfs/dbraw/zinc/16/37/54/344163754.db2.gz IZNHNGBQMKNLNW-UHFFFAOYSA-N 0 0 161.270 0.416 10 0 ACAERN CCSCCN1CC(O)C1 160369176 344163949 /nfs/dbraw/zinc/16/39/49/344163949.db2.gz DJCSEOQUXNGVCI-UHFFFAOYSA-N 0 0 161.270 0.416 10 0 ACAERN Cn1cc([C@@H](N)c2csnn2)cn1 160385171 344164278 /nfs/dbraw/zinc/16/42/78/344164278.db2.gz CANDSHWHNSMMEX-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(CCO)C1 160396153 344164291 /nfs/dbraw/zinc/16/42/91/344164291.db2.gz WNEQKYIIYNIKFT-MRVPVSSYSA-N 0 0 171.240 0.483 10 0 ACAERN O=C1CCCN1CC1(O)CCC1 160394564 344164311 /nfs/dbraw/zinc/16/43/11/344164311.db2.gz RNOIKALQKACSON-UHFFFAOYSA-N 0 0 169.224 0.524 10 0 ACAERN CC[C@](O)(C(N)=O)c1ccccc1F 160397515 344164347 /nfs/dbraw/zinc/16/43/47/344164347.db2.gz ZUKDOMZEQAAFGQ-SNVBAGLBSA-N 0 0 197.209 0.909 10 0 ACAERN Cn1cc([C@H](N)c2csnn2)cn1 160385065 344164521 /nfs/dbraw/zinc/16/45/21/344164521.db2.gz CANDSHWHNSMMEX-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN O=C1OCCN1CC1(O)CCC1 160394696 344164580 /nfs/dbraw/zinc/16/45/80/344164580.db2.gz LGTCVLGWHVLTKA-UHFFFAOYSA-N 0 0 171.196 0.354 10 0 ACAERN CN(CC(F)F)[C@H]1COCC[C@@H]1O 160383972 344164594 /nfs/dbraw/zinc/16/45/94/344164594.db2.gz MOXIOOXFTXARNH-BQBZGAKWSA-N 0 0 195.209 0.333 10 0 ACAERN CN(CC(F)F)[C@@H]1COCC[C@@H]1O 160383826 344164634 /nfs/dbraw/zinc/16/46/34/344164634.db2.gz MOXIOOXFTXARNH-RQJHMYQMSA-N 0 0 195.209 0.333 10 0 ACAERN CC(C)[C@H]1CC(=O)N(CCO)C1 160396293 344164663 /nfs/dbraw/zinc/16/46/63/344164663.db2.gz WNEQKYIIYNIKFT-QMMMGPOBSA-N 0 0 171.240 0.483 10 0 ACAERN CC[C@@](O)(C(N)=O)c1ccccc1F 160397630 344164703 /nfs/dbraw/zinc/16/47/03/344164703.db2.gz ZUKDOMZEQAAFGQ-JTQLQIEISA-N 0 0 197.209 0.909 10 0 ACAERN CCC[C@@H](C)c1nc(N)nc(N)n1 160429902 344165563 /nfs/dbraw/zinc/16/55/63/344165563.db2.gz FWCAODDQRHGPTN-RXMQYKEDSA-N 0 0 181.243 0.940 10 0 ACAERN Cn1cc([C@H](N)c2cnns2)cn1 160432984 344165590 /nfs/dbraw/zinc/16/55/90/344165590.db2.gz PEPWTDVDEDYZQQ-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Nc1nc(N)nc([C@H]2CCCS2)n1 160429015 344165614 /nfs/dbraw/zinc/16/56/14/344165614.db2.gz MQNQBMKYWAXWMF-SCSAIBSYSA-N 0 0 197.267 0.604 10 0 ACAERN CC(C)[C@@H](C)c1nc(N)nc(N)n1 160431762 344165621 /nfs/dbraw/zinc/16/56/21/344165621.db2.gz DEUWHEPIPQWMNE-RXMQYKEDSA-N 0 0 181.243 0.796 10 0 ACAERN C[C@@H]1CCO[C@@H]1c1nc(N)nc(N)n1 160433577 344165633 /nfs/dbraw/zinc/16/56/33/344165633.db2.gz ITMAXEGYZLMOEX-UHNVWZDZSA-N 0 0 195.226 0.134 10 0 ACAERN CC(C)[C@H](C)c1nc(N)nc(N)n1 160431847 344165649 /nfs/dbraw/zinc/16/56/49/344165649.db2.gz DEUWHEPIPQWMNE-YFKPBYRVSA-N 0 0 181.243 0.796 10 0 ACAERN Nc1nc(N)nc([C@H]2CCCCO2)n1 160430867 344165656 /nfs/dbraw/zinc/16/56/56/344165656.db2.gz VRSUJJVMVNOIHA-RXMQYKEDSA-N 0 0 195.226 0.278 10 0 ACAERN Nc1nc(N)nc(-c2ccsc2)n1 160432526 344165673 /nfs/dbraw/zinc/16/56/73/344165673.db2.gz SBGVMMCXRORDRW-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1nc(N)nc(-c2cscn2)n1 160428000 344165679 /nfs/dbraw/zinc/16/56/79/344165679.db2.gz LAHVEWBUCTVCSK-UHFFFAOYSA-N 0 0 194.223 0.160 10 0 ACAERN C[C@H]1CCO[C@@H]1c1nc(N)nc(N)n1 160433672 344165711 /nfs/dbraw/zinc/16/57/11/344165711.db2.gz ITMAXEGYZLMOEX-WHFBIAKZSA-N 0 0 195.226 0.134 10 0 ACAERN Cn1cc([C@@H](N)c2cnns2)cn1 160433094 344165721 /nfs/dbraw/zinc/16/57/21/344165721.db2.gz PEPWTDVDEDYZQQ-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN CC(C)(C)Cc1nc(N)nc(N)n1 160427844 344165756 /nfs/dbraw/zinc/16/57/56/344165756.db2.gz DBDUJPWFKGYAGB-UHFFFAOYSA-N 0 0 181.243 0.625 10 0 ACAERN Nc1nc(N)nc([C@@H]2CCCS2)n1 160429121 344165802 /nfs/dbraw/zinc/16/58/02/344165802.db2.gz MQNQBMKYWAXWMF-BYPYZUCNSA-N 0 0 197.267 0.604 10 0 ACAERN C[C@@H]1CCO[C@H]1c1nc(N)nc(N)n1 160433771 344165841 /nfs/dbraw/zinc/16/58/41/344165841.db2.gz ITMAXEGYZLMOEX-RFZPGFLSSA-N 0 0 195.226 0.134 10 0 ACAERN CCC[C@H](C)c1nc(N)nc(N)n1 160430031 344165875 /nfs/dbraw/zinc/16/58/75/344165875.db2.gz FWCAODDQRHGPTN-YFKPBYRVSA-N 0 0 181.243 0.940 10 0 ACAERN Cc1ccc(-c2nc(N)nc(N)n2)o1 160434702 344165891 /nfs/dbraw/zinc/16/58/91/344165891.db2.gz QRIPDJWODIRVPX-UHFFFAOYSA-N 0 0 191.194 0.604 10 0 ACAERN Nc1nc(N)nc([C@@H]2CCCCO2)n1 160430761 344165908 /nfs/dbraw/zinc/16/59/08/344165908.db2.gz VRSUJJVMVNOIHA-YFKPBYRVSA-N 0 0 195.226 0.278 10 0 ACAERN CCC(C)(C)c1nc(N)nc(N)n1 160428564 344165911 /nfs/dbraw/zinc/16/59/11/344165911.db2.gz UYOLFLFWUUSUGH-UHFFFAOYSA-N 0 0 181.243 0.724 10 0 ACAERN Nc1nc(N)nc(-c2ccoc2)n1 160431143 344165952 /nfs/dbraw/zinc/16/59/52/344165952.db2.gz RYICDLMGIURIGD-UHFFFAOYSA-N 0 0 177.167 0.296 10 0 ACAERN C[C@H]1CCO[C@H]1c1nc(N)nc(N)n1 160433888 344165954 /nfs/dbraw/zinc/16/59/54/344165954.db2.gz ITMAXEGYZLMOEX-CRCLSJGQSA-N 0 0 195.226 0.134 10 0 ACAERN O=c1ccnc(-c2ccc[nH]2)[nH]1 160440096 344166211 /nfs/dbraw/zinc/16/62/11/344166211.db2.gz LXIIKWFEDISXFD-UHFFFAOYSA-N 0 0 161.164 0.765 10 0 ACAERN C[C@H](c1nc(N)nc(N)n1)C1CC1 160437594 344166214 /nfs/dbraw/zinc/16/62/14/344166214.db2.gz GKOCHKMGAIFNQW-BYPYZUCNSA-N 0 0 179.227 0.550 10 0 ACAERN Nc1nc(N)nc([C@@H]2CCSC2)n1 160439239 344166236 /nfs/dbraw/zinc/16/62/36/344166236.db2.gz WWILOGRJZWSJMA-SCSAIBSYSA-N 0 0 197.267 0.257 10 0 ACAERN Nc1nc(N)nc([C@H]2CCSC2)n1 160439368 344166338 /nfs/dbraw/zinc/16/63/38/344166338.db2.gz WWILOGRJZWSJMA-BYPYZUCNSA-N 0 0 197.267 0.257 10 0 ACAERN C[C@@H](c1nc(N)nc(N)n1)C1CC1 160437458 344166480 /nfs/dbraw/zinc/16/64/80/344166480.db2.gz GKOCHKMGAIFNQW-SCSAIBSYSA-N 0 0 179.227 0.550 10 0 ACAERN O=CNCC1(CO)CCCCC1 160460410 344166956 /nfs/dbraw/zinc/16/69/56/344166956.db2.gz FQIMNUYYQBEQEJ-UHFFFAOYSA-N 0 0 171.240 0.675 10 0 ACAERN NC(=S)c1cccn1CCO 160466755 344166976 /nfs/dbraw/zinc/16/69/76/344166976.db2.gz FPAWHLWACARJBH-UHFFFAOYSA-N 0 0 170.237 0.115 10 0 ACAERN O=Cc1nc(-c2ccc[nH]2)no1 160482346 344167157 /nfs/dbraw/zinc/16/71/57/344167157.db2.gz CITIBXROBAUIOM-UHFFFAOYSA-N 0 0 163.136 0.877 10 0 ACAERN OCc1nc(-c2ccc[nH]2)no1 160482532 344167231 /nfs/dbraw/zinc/16/72/31/344167231.db2.gz UJJJQBIMLPETSP-UHFFFAOYSA-N 0 0 165.152 0.557 10 0 ACAERN Cc1occc1-c1n[nH]c(CO)n1 160456154 344167273 /nfs/dbraw/zinc/16/72/73/344167273.db2.gz KJSRFZTXSUFWKB-UHFFFAOYSA-N 0 0 179.179 0.865 10 0 ACAERN O[C@@H](c1csnn1)C1CC1 160504144 344167590 /nfs/dbraw/zinc/16/75/90/344167590.db2.gz IZRKRARQWLZAJU-ZCFIWIBFSA-N 0 0 156.210 0.982 10 0 ACAERN O[C@H](c1csnn1)C1CC1 160504294 344167692 /nfs/dbraw/zinc/16/76/92/344167692.db2.gz IZRKRARQWLZAJU-LURJTMIESA-N 0 0 156.210 0.982 10 0 ACAERN COc1cccc(OC)c1NN 160515314 344168142 /nfs/dbraw/zinc/16/81/42/344168142.db2.gz NNYOOCNYERMTFF-UHFFFAOYSA-N 0 0 168.196 0.989 10 0 ACAERN C[S@@](=O)CCNc1ncns1 160527180 344168502 /nfs/dbraw/zinc/16/85/02/344168502.db2.gz KGOWNGLPLXLARD-NSHDSACASA-N 0 0 191.281 0.329 10 0 ACAERN C[S@](=O)CCNc1ncns1 160527312 344168691 /nfs/dbraw/zinc/16/86/91/344168691.db2.gz KGOWNGLPLXLARD-LLVKDONJSA-N 0 0 191.281 0.329 10 0 ACAERN CO[C@H](C)C(=O)Nc1ncc[nH]1 160544293 344169393 /nfs/dbraw/zinc/16/93/93/344169393.db2.gz QBDSAOOFVZTULW-RXMQYKEDSA-N 0 0 169.184 0.383 10 0 ACAERN CO[C@@H](C)C(=O)Nc1ncc[nH]1 160544176 344169462 /nfs/dbraw/zinc/16/94/62/344169462.db2.gz QBDSAOOFVZTULW-YFKPBYRVSA-N 0 0 169.184 0.383 10 0 ACAERN CO[C@@H](C)C1N=NC(=S)N1 163854361 344231373 /nfs/dbraw/zinc/23/13/73/344231373.db2.gz DTCNFYHILQMBRW-VKHMYHEASA-N 0 0 159.214 0.801 10 0 ACAERN CO[C@@H](C)C(=O)Nc1cnoc1 160572338 344170388 /nfs/dbraw/zinc/17/03/88/344170388.db2.gz UAYQGZXDSCJIIB-YFKPBYRVSA-N 0 0 170.168 0.648 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1C[C@H]1C 160595427 344170828 /nfs/dbraw/zinc/17/08/28/344170828.db2.gz UQZKRIADDZTCAQ-FSDSQADBSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1C[C@@H]1C 160595529 344170986 /nfs/dbraw/zinc/17/09/86/344170986.db2.gz UQZKRIADDZTCAQ-RRKCRQDMSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1C[C@@H]1C 160595311 344170995 /nfs/dbraw/zinc/17/09/95/344170995.db2.gz UQZKRIADDZTCAQ-XVMARJQXSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1C[C@H]1C 160595207 344171028 /nfs/dbraw/zinc/17/10/28/344171028.db2.gz UQZKRIADDZTCAQ-QYNIQEEDSA-N 0 0 157.213 0.546 10 0 ACAERN Cc1cnccc1CNC1COC1 160596034 344171044 /nfs/dbraw/zinc/17/10/44/344171044.db2.gz XEDCBJKSATYELN-UHFFFAOYSA-N 0 0 178.235 0.878 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1CCCOC1 160603013 344171266 /nfs/dbraw/zinc/17/12/66/344171266.db2.gz PKHAIFVDRUGVSF-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1CCCOC1 160603255 344171336 /nfs/dbraw/zinc/17/13/36/344171336.db2.gz PKHAIFVDRUGVSF-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@@H](C)C(=O)N[C@H]1CCCOC1 160603129 344171497 /nfs/dbraw/zinc/17/14/97/344171497.db2.gz PKHAIFVDRUGVSF-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H](O)C[C@@H](C)N1C(=O)CCCC1=O 160639232 344172492 /nfs/dbraw/zinc/17/24/92/344172492.db2.gz SKYPXBSKIWAZSH-SFYZADRCSA-N 0 0 199.250 0.685 10 0 ACAERN C[C@H](O)C[C@H](C)N1C(=O)CCCC1=O 160639102 344172493 /nfs/dbraw/zinc/17/24/93/344172493.db2.gz SKYPXBSKIWAZSH-YUMQZZPRSA-N 0 0 199.250 0.685 10 0 ACAERN C[C@@H](O)CN1C(=O)[C@H]2CCC[C@H]2C1=O 160647762 344172525 /nfs/dbraw/zinc/17/25/25/344172525.db2.gz DASHXTQZTGDOSY-PRJMDXOYSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@@H](O)C[C@@H](C)N1C(=O)CCCC1=O 160638974 344172576 /nfs/dbraw/zinc/17/25/76/344172576.db2.gz SKYPXBSKIWAZSH-HTQZYQBOSA-N 0 0 199.250 0.685 10 0 ACAERN C[C@H](CO)N1C(=O)[C@@H]2CCC[C@H]2C1=O 160648815 344172600 /nfs/dbraw/zinc/17/26/00/344172600.db2.gz RUQSKZCESRZPBF-BWZBUEFSSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@H](O)C[C@H](C)N1C(=O)[C@H]2C[C@H]2C1=O 160644224 344172604 /nfs/dbraw/zinc/17/26/04/344172604.db2.gz BWVDQHFXBKOXTN-DKXJUACHSA-N 0 0 197.234 0.151 10 0 ACAERN C[C@H](O)CN1C(=O)[C@H]2CCC[C@H]2C1=O 160647669 344172693 /nfs/dbraw/zinc/17/26/93/344172693.db2.gz DASHXTQZTGDOSY-BIIVOSGPSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@H](CO)N1C(=O)[C@H]2CCC[C@@H]2C1=O 160648684 344172701 /nfs/dbraw/zinc/17/27/01/344172701.db2.gz RUQSKZCESRZPBF-CSMHCCOUSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@H](O)C[C@@H](C)N1C(=O)[C@H]2C[C@H]2C1=O 160644349 344172705 /nfs/dbraw/zinc/17/27/05/344172705.db2.gz BWVDQHFXBKOXTN-CWKFCGSDSA-N 0 0 197.234 0.151 10 0 ACAERN C[C@H](CO)N1C(=O)[C@H]2CCC[C@H]2C1=O 160648565 344172722 /nfs/dbraw/zinc/17/27/22/344172722.db2.gz RUQSKZCESRZPBF-PRJMDXOYSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@H](O)CN1C(=O)[C@H]2CCC[C@@H]2C1=O 160647903 344172752 /nfs/dbraw/zinc/17/27/52/344172752.db2.gz DASHXTQZTGDOSY-FXQIFTODSA-N 0 0 197.234 0.152 10 0 ACAERN COc1cnc(C(C)(C)O)c(OC)n1 160688326 344173744 /nfs/dbraw/zinc/17/37/44/344173744.db2.gz XRZDDGQXWLDMTI-UHFFFAOYSA-N 0 0 198.222 0.721 10 0 ACAERN O=c1cc(O)nc(-c2ccc[nH]2)[nH]1 160675061 344174051 /nfs/dbraw/zinc/17/40/51/344174051.db2.gz NPCCKVLKLWHFAL-UHFFFAOYSA-N 0 0 177.163 0.471 10 0 ACAERN CC(C)(C)[C@@H]1OC(N)=NC1=O 160711372 344175132 /nfs/dbraw/zinc/17/51/32/344175132.db2.gz OLDOCHDPFJPDKI-SCSAIBSYSA-N 0 0 156.185 0.273 10 0 ACAERN NC1=NC(=O)[C@@H](c2cccc(F)c2)O1 160708044 344174818 /nfs/dbraw/zinc/17/48/18/344174818.db2.gz NCTRNGHPNJVIEZ-SSDOTTSWSA-N 0 0 194.165 0.738 10 0 ACAERN CC(C)(C)[C@H]1OC(N)=NC1=O 160711228 344175003 /nfs/dbraw/zinc/17/50/03/344175003.db2.gz OLDOCHDPFJPDKI-BYPYZUCNSA-N 0 0 156.185 0.273 10 0 ACAERN NC1=NC(=O)[C@H](c2cccc(F)c2)O1 160708170 344175088 /nfs/dbraw/zinc/17/50/88/344175088.db2.gz NCTRNGHPNJVIEZ-ZETCQYMHSA-N 0 0 194.165 0.738 10 0 ACAERN Cc1cccc([C@H]2OC(N)=NC2=O)c1 160707750 344175128 /nfs/dbraw/zinc/17/51/28/344175128.db2.gz DGBWPIWWRDAVES-MRVPVSSYSA-N 0 0 190.202 0.908 10 0 ACAERN Cc1cccc([C@@H]2OC(N)=NC2=O)c1 160707879 344175141 /nfs/dbraw/zinc/17/51/41/344175141.db2.gz DGBWPIWWRDAVES-QMMMGPOBSA-N 0 0 190.202 0.908 10 0 ACAERN NC1=NC(=O)[C@H](c2nccs2)O1 160719472 344175432 /nfs/dbraw/zinc/17/54/32/344175432.db2.gz CULPJZDYBWEEEI-GSVOUGTGSA-N 0 0 183.192 0.056 10 0 ACAERN NC1=NC(=O)[C@@H](c2nccs2)O1 160719341 344175494 /nfs/dbraw/zinc/17/54/94/344175494.db2.gz CULPJZDYBWEEEI-VKHMYHEASA-N 0 0 183.192 0.056 10 0 ACAERN NC1=NC(=O)[C@H](c2ccsc2)O1 160718687 344175639 /nfs/dbraw/zinc/17/56/39/344175639.db2.gz RHHXWBBMSRRABM-YFKPBYRVSA-N 0 0 182.204 0.661 10 0 ACAERN NC1=NC(=O)[C@@H](c2ccsc2)O1 160718569 344175662 /nfs/dbraw/zinc/17/56/62/344175662.db2.gz RHHXWBBMSRRABM-RXMQYKEDSA-N 0 0 182.204 0.661 10 0 ACAERN Cc1ccncc1[C@@H]1OC(N)=NC1=O 160730470 344175834 /nfs/dbraw/zinc/17/58/34/344175834.db2.gz JKWMZIJDSQUKTE-ZETCQYMHSA-N 0 0 191.190 0.303 10 0 ACAERN CCC[C@H](C)[C@@H]1OC(N)=NC1=O 160736107 344175957 /nfs/dbraw/zinc/17/59/57/344175957.db2.gz UNVLVEGREXJJJK-WDSKDSINSA-N 0 0 170.212 0.663 10 0 ACAERN CC(C)(C)C[C@H]1OC(N)=NC1=O 160727157 344175972 /nfs/dbraw/zinc/17/59/72/344175972.db2.gz XPGQLKBKTNYQJT-RXMQYKEDSA-N 0 0 170.212 0.663 10 0 ACAERN NC1=NC(=O)[C@H](C2CCC2)O1 160731797 344176014 /nfs/dbraw/zinc/17/60/14/344176014.db2.gz UJWCCYFXGBMUCN-YFKPBYRVSA-N 0 0 154.169 0.027 10 0 ACAERN Cc1ccncc1[C@H]1OC(N)=NC1=O 160730345 344176028 /nfs/dbraw/zinc/17/60/28/344176028.db2.gz JKWMZIJDSQUKTE-SSDOTTSWSA-N 0 0 191.190 0.303 10 0 ACAERN NC1=NC(=O)[C@@H](C2CCC2)O1 160731668 344176037 /nfs/dbraw/zinc/17/60/37/344176037.db2.gz UJWCCYFXGBMUCN-RXMQYKEDSA-N 0 0 154.169 0.027 10 0 ACAERN CCC[C@H](C)[C@H]1OC(N)=NC1=O 160735851 344176042 /nfs/dbraw/zinc/17/60/42/344176042.db2.gz UNVLVEGREXJJJK-NTSWFWBYSA-N 0 0 170.212 0.663 10 0 ACAERN CCC[C@@H]1OC(N)=NC1=O 160733134 344176086 /nfs/dbraw/zinc/17/60/86/344176086.db2.gz FIZNLALNCXKNFS-BYPYZUCNSA-N 0 0 142.158 0.027 10 0 ACAERN CCC[C@H]1OC(N)=NC1=O 160733005 344176148 /nfs/dbraw/zinc/17/61/48/344176148.db2.gz FIZNLALNCXKNFS-SCSAIBSYSA-N 0 0 142.158 0.027 10 0 ACAERN CCC[C@@H](C)[C@H]1OC(N)=NC1=O 160735716 344176209 /nfs/dbraw/zinc/17/62/09/344176209.db2.gz UNVLVEGREXJJJK-PHDIDXHHSA-N 0 0 170.212 0.663 10 0 ACAERN NC1=NC(=O)[C@@H](c2cncs2)O1 160736528 344176279 /nfs/dbraw/zinc/17/62/79/344176279.db2.gz IGSPXNSKXUGWCM-SCSAIBSYSA-N 0 0 183.192 0.056 10 0 ACAERN CCC(CC)[C@H]1OC(N)=NC1=O 160726390 344176289 /nfs/dbraw/zinc/17/62/89/344176289.db2.gz FQDLQTYJNSIVEQ-ZCFIWIBFSA-N 0 0 170.212 0.663 10 0 ACAERN CCC[C@@H](C)[C@@H]1OC(N)=NC1=O 160735979 344176303 /nfs/dbraw/zinc/17/63/03/344176303.db2.gz UNVLVEGREXJJJK-RITPCOANSA-N 0 0 170.212 0.663 10 0 ACAERN CC(C)(C)C[C@@H]1OC(N)=NC1=O 160727263 344176318 /nfs/dbraw/zinc/17/63/18/344176318.db2.gz XPGQLKBKTNYQJT-YFKPBYRVSA-N 0 0 170.212 0.663 10 0 ACAERN CCC(CC)[C@@H]1OC(N)=NC1=O 160726525 344176348 /nfs/dbraw/zinc/17/63/48/344176348.db2.gz FQDLQTYJNSIVEQ-LURJTMIESA-N 0 0 170.212 0.663 10 0 ACAERN NC1=NC(=O)[C@@H](c2ccc(O)cc2)O1 160750317 344176443 /nfs/dbraw/zinc/17/64/43/344176443.db2.gz MOQLNJUURGOJHT-SSDOTTSWSA-N 0 0 192.174 0.305 10 0 ACAERN NC1=NC(=O)[C@@H](c2cccc(O)c2)O1 160752694 344176455 /nfs/dbraw/zinc/17/64/55/344176455.db2.gz OOFDNQQZGGKNFY-SSDOTTSWSA-N 0 0 192.174 0.305 10 0 ACAERN Cc1ccsc1[C@H]1OC(N)=NC1=O 160752963 344176478 /nfs/dbraw/zinc/17/64/78/344176478.db2.gz NXCYUNDQJXNHTD-RXMQYKEDSA-N 0 0 196.231 0.969 10 0 ACAERN NC1=NC(=O)[C@H](c2cccc(O)c2)O1 160752822 344176536 /nfs/dbraw/zinc/17/65/36/344176536.db2.gz OOFDNQQZGGKNFY-ZETCQYMHSA-N 0 0 192.174 0.305 10 0 ACAERN Cc1ccsc1[C@@H]1OC(N)=NC1=O 160753089 344176567 /nfs/dbraw/zinc/17/65/67/344176567.db2.gz NXCYUNDQJXNHTD-YFKPBYRVSA-N 0 0 196.231 0.969 10 0 ACAERN NC1=NC(=O)[C@H](c2cncs2)O1 160736663 344176585 /nfs/dbraw/zinc/17/65/85/344176585.db2.gz IGSPXNSKXUGWCM-BYPYZUCNSA-N 0 0 183.192 0.056 10 0 ACAERN NC1=NC(=O)[C@@H](c2ccc(F)cc2)O1 160751062 344176590 /nfs/dbraw/zinc/17/65/90/344176590.db2.gz KWHHCDCDZNARQY-SSDOTTSWSA-N 0 0 194.165 0.738 10 0 ACAERN C[C@]1(c2nccs2)OC(N)=NC1=O 160745581 344176596 /nfs/dbraw/zinc/17/65/96/344176596.db2.gz DWVJRFJCZKXVFN-ZETCQYMHSA-N 0 0 197.219 0.230 10 0 ACAERN C[C@@]1(c2nccs2)OC(N)=NC1=O 160745449 344176652 /nfs/dbraw/zinc/17/66/52/344176652.db2.gz DWVJRFJCZKXVFN-SSDOTTSWSA-N 0 0 197.219 0.230 10 0 ACAERN NC1=NC(=O)[C@H](c2ccc(F)cc2)O1 160751131 344176658 /nfs/dbraw/zinc/17/66/58/344176658.db2.gz KWHHCDCDZNARQY-ZETCQYMHSA-N 0 0 194.165 0.738 10 0 ACAERN NC1=NC(=O)[C@H](c2ccc(O)cc2)O1 160750437 344176711 /nfs/dbraw/zinc/17/67/11/344176711.db2.gz MOQLNJUURGOJHT-ZETCQYMHSA-N 0 0 192.174 0.305 10 0 ACAERN NC1=NC(=O)[C@H](c2cccs2)O1 160775666 344176898 /nfs/dbraw/zinc/17/68/98/344176898.db2.gz SWUJZJALWLNWBK-YFKPBYRVSA-N 0 0 182.204 0.661 10 0 ACAERN Cc1ccc([C@@H]2OC(N)=NC2=O)s1 160766397 344176910 /nfs/dbraw/zinc/17/69/10/344176910.db2.gz TVPOMTKFTPEZOR-LURJTMIESA-N 0 0 196.231 0.969 10 0 ACAERN NC1=NC(=O)[C@@H]([C@H]2CC=CCC2)O1 160765237 344177029 /nfs/dbraw/zinc/17/70/29/344177029.db2.gz BLRRFVHNCRQINW-NKWVEPMBSA-N 0 0 180.207 0.583 10 0 ACAERN NC1=NC(=O)[C@H]([C@@H]2CC=CCC2)O1 160765338 344177040 /nfs/dbraw/zinc/17/70/40/344177040.db2.gz BLRRFVHNCRQINW-RQJHMYQMSA-N 0 0 180.207 0.583 10 0 ACAERN NC1=NC(=O)[C@@H](c2cccs2)O1 160775540 344177167 /nfs/dbraw/zinc/17/71/67/344177167.db2.gz SWUJZJALWLNWBK-RXMQYKEDSA-N 0 0 182.204 0.661 10 0 ACAERN NC1=NC(=O)[C@@H]([C@@H]2CC=CCC2)O1 160765109 344177273 /nfs/dbraw/zinc/17/72/73/344177273.db2.gz BLRRFVHNCRQINW-RNFRBKRXSA-N 0 0 180.207 0.583 10 0 ACAERN Cc1ccc([C@H]2OC(N)=NC2=O)s1 160766269 344177330 /nfs/dbraw/zinc/17/73/30/344177330.db2.gz TVPOMTKFTPEZOR-ZCFIWIBFSA-N 0 0 196.231 0.969 10 0 ACAERN NC1=NC(=O)[C@H]([C@H]2CC=CCC2)O1 160765484 344177362 /nfs/dbraw/zinc/17/73/62/344177362.db2.gz BLRRFVHNCRQINW-BQBZGAKWSA-N 0 0 180.207 0.583 10 0 ACAERN CC[C@@H](C)[C@H]1OC(N)=NC1=O 160779046 344177448 /nfs/dbraw/zinc/17/74/48/344177448.db2.gz YWEIODSTVTWFKN-RFZPGFLSSA-N 0 0 156.185 0.273 10 0 ACAERN CC[C@@H](C)[C@@H]1OC(N)=NC1=O 160779276 344177599 /nfs/dbraw/zinc/17/75/99/344177599.db2.gz YWEIODSTVTWFKN-UHNVWZDZSA-N 0 0 156.185 0.273 10 0 ACAERN NC1=NC(=O)[C@H](C2CCCC2)O1 160782665 344177615 /nfs/dbraw/zinc/17/76/15/344177615.db2.gz QZMONRQXOJUVRF-LURJTMIESA-N 0 0 168.196 0.417 10 0 ACAERN CC1CCC(NS(N)(=O)=O)CC1 160787272 344177634 /nfs/dbraw/zinc/17/76/34/344177634.db2.gz UBMHVNBDOCHWCR-UHFFFAOYSA-N 0 0 192.284 0.358 10 0 ACAERN CC[C@H](C)[C@@H]1OC(N)=NC1=O 160779434 344177775 /nfs/dbraw/zinc/17/77/75/344177775.db2.gz YWEIODSTVTWFKN-WHFBIAKZSA-N 0 0 156.185 0.273 10 0 ACAERN NC1=NC(=O)[C@@H](C2CCCC2)O1 160782501 344177891 /nfs/dbraw/zinc/17/78/91/344177891.db2.gz QZMONRQXOJUVRF-ZCFIWIBFSA-N 0 0 168.196 0.417 10 0 ACAERN CC[C@H](C)[C@H]1OC(N)=NC1=O 160779150 344177924 /nfs/dbraw/zinc/17/79/24/344177924.db2.gz YWEIODSTVTWFKN-CRCLSJGQSA-N 0 0 156.185 0.273 10 0 ACAERN CCc1c(Cl)[nH]c(=O)n(C)c1=O 160820467 344178102 /nfs/dbraw/zinc/17/81/02/344178102.db2.gz FZLRIWWURDBVDJ-UHFFFAOYSA-N 0 0 188.614 0.289 10 0 ACAERN Nc1cnc(C[C@H]2CCOC2)nc1 160810805 344178145 /nfs/dbraw/zinc/17/81/45/344178145.db2.gz WGNLAPPIPFLCAY-SSDOTTSWSA-N 0 0 179.223 0.638 10 0 ACAERN Cc1c(Cl)[nH]c(=O)n(C)c1=O 160820617 344178298 /nfs/dbraw/zinc/17/82/98/344178298.db2.gz IVALVSGKCUAHBB-UHFFFAOYSA-N 0 0 174.587 0.035 10 0 ACAERN CCn1c(=O)[nH]c(Cl)c(C)c1=O 160809127 344178239 /nfs/dbraw/zinc/17/82/39/344178239.db2.gz PNXAFCYZJKEOKT-UHFFFAOYSA-N 0 0 188.614 0.518 10 0 ACAERN CO[C@@H](C)C(=O)N1C[C@@H]2CC[C@H](C1)O2 160800499 344178275 /nfs/dbraw/zinc/17/82/75/344178275.db2.gz LIRDNVOPZNEKNV-XHNCKOQMSA-N 0 0 199.250 0.411 10 0 ACAERN C[C@H](N)c1nc(C[C@H]2CCOC2)no1 160809884 344178308 /nfs/dbraw/zinc/17/83/08/344178308.db2.gz ZFAQVMVLHBQIOD-NKWVEPMBSA-N 0 0 197.238 0.668 10 0 ACAERN Nc1cnc(C[C@@H]2CCOC2)nc1 160810675 344178342 /nfs/dbraw/zinc/17/83/42/344178342.db2.gz WGNLAPPIPFLCAY-ZETCQYMHSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@H](N)c1nc(C[C@@H]2CCOC2)no1 160809644 344178436 /nfs/dbraw/zinc/17/84/36/344178436.db2.gz ZFAQVMVLHBQIOD-BQBZGAKWSA-N 0 0 197.238 0.668 10 0 ACAERN CO[C@H](C)C(=O)N1C[C@@H]2CC[C@H](C1)O2 160800598 344178534 /nfs/dbraw/zinc/17/85/34/344178534.db2.gz LIRDNVOPZNEKNV-HLTSFMKQSA-N 0 0 199.250 0.411 10 0 ACAERN O[C@@H](C[C@H]1CCOC1)c1cncnc1 160831043 344178774 /nfs/dbraw/zinc/17/87/74/344178774.db2.gz IDCXGWGLWZJYIH-SCZZXKLOSA-N 0 0 194.234 0.937 10 0 ACAERN C[C@]1(O)CCCN(c2cccnn2)C1 160841571 344178860 /nfs/dbraw/zinc/17/88/60/344178860.db2.gz RNQNLVZRSHTCAD-JTQLQIEISA-N 0 0 193.250 0.828 10 0 ACAERN O[C@H](C[C@H]1CCOC1)c1cncnc1 160830925 344178978 /nfs/dbraw/zinc/17/89/78/344178978.db2.gz IDCXGWGLWZJYIH-PSASIEDQSA-N 0 0 194.234 0.937 10 0 ACAERN O[C@@H](C[C@@H]1CCOC1)c1cncnc1 160830799 344179044 /nfs/dbraw/zinc/17/90/44/344179044.db2.gz IDCXGWGLWZJYIH-WPRPVWTQSA-N 0 0 194.234 0.937 10 0 ACAERN C[C@@]1(O)CCCN(c2cccnn2)C1 160841680 344179064 /nfs/dbraw/zinc/17/90/64/344179064.db2.gz RNQNLVZRSHTCAD-SNVBAGLBSA-N 0 0 193.250 0.828 10 0 ACAERN O[C@H](C[C@@H]1CCOC1)c1cncnc1 160830660 344179075 /nfs/dbraw/zinc/17/90/75/344179075.db2.gz IDCXGWGLWZJYIH-WCBMZHEXSA-N 0 0 194.234 0.937 10 0 ACAERN CC1(NS(N)(=O)=O)CCCCC1 160870483 344179254 /nfs/dbraw/zinc/17/92/54/344179254.db2.gz NZLMEHGRCDWJCN-UHFFFAOYSA-N 0 0 192.284 0.502 10 0 ACAERN Nc1ncnc(C[C@H]2CCOC2)n1 160915286 344179996 /nfs/dbraw/zinc/17/99/96/344179996.db2.gz RWJDMWQEQVBVDD-ZCFIWIBFSA-N 0 0 180.211 0.033 10 0 ACAERN CC1(NS(N)(=O)=O)CCCC1 160901585 344180022 /nfs/dbraw/zinc/18/00/22/344180022.db2.gz HHEBYDHIWSBOQF-UHFFFAOYSA-N 0 0 178.257 0.112 10 0 ACAERN C[C@@H]([NH3+])c1nnc(C[C@@H]2CCOC2)[nH]1 160909962 344180025 /nfs/dbraw/zinc/18/00/25/344180025.db2.gz RLMNGKSHVYEVOY-RQJHMYQMSA-N 0 0 196.254 0.403 10 0 ACAERN OCc1ccnc(C[C@H]2CCOC2)n1 160908452 344180087 /nfs/dbraw/zinc/18/00/87/344180087.db2.gz KAKXDDYHJJIMET-MRVPVSSYSA-N 0 0 194.234 0.548 10 0 ACAERN Nc1ccnc(C[C@H]2CCOC2)n1 160904017 344180147 /nfs/dbraw/zinc/18/01/47/344180147.db2.gz CGEQNLPDFNIXRR-SSDOTTSWSA-N 0 0 179.223 0.638 10 0 ACAERN OCc1ccnc(C[C@@H]2CCOC2)n1 160908315 344180163 /nfs/dbraw/zinc/18/01/63/344180163.db2.gz KAKXDDYHJJIMET-QMMMGPOBSA-N 0 0 194.234 0.548 10 0 ACAERN C[C@@H]([NH3+])c1nnc(C[C@H]2CCOC2)[nH]1 160910211 344180175 /nfs/dbraw/zinc/18/01/75/344180175.db2.gz RLMNGKSHVYEVOY-RNFRBKRXSA-N 0 0 196.254 0.403 10 0 ACAERN Cc1nc(N)nc(C[C@H]2CCOC2)n1 160915073 344180183 /nfs/dbraw/zinc/18/01/83/344180183.db2.gz ZAHDLBRLCGDPJT-SSDOTTSWSA-N 0 0 194.238 0.341 10 0 ACAERN O=Cc1nc(C[C@@H]2CCOC2)no1 160913896 344180243 /nfs/dbraw/zinc/18/02/43/344180243.db2.gz CBFNDKDRLOPGBC-LURJTMIESA-N 0 0 182.179 0.461 10 0 ACAERN O=Cc1cnc(C[C@H]2CCOC2)nc1 160907698 344180251 /nfs/dbraw/zinc/18/02/51/344180251.db2.gz OBQINRBZGPNHRG-MRVPVSSYSA-N 0 0 192.218 0.868 10 0 ACAERN O=Cc1nc(C[C@H]2CCOC2)no1 160914002 344180255 /nfs/dbraw/zinc/18/02/55/344180255.db2.gz CBFNDKDRLOPGBC-ZCFIWIBFSA-N 0 0 182.179 0.461 10 0 ACAERN C[C@@H](O)c1nc(C[C@H]2CCOC2)no1 160914465 344180272 /nfs/dbraw/zinc/18/02/72/344180272.db2.gz BMQSBNVSZXJNLZ-RNFRBKRXSA-N 0 0 198.222 0.702 10 0 ACAERN Cc1nc(N)nc(C[C@@H]2CCOC2)n1 160914977 344180284 /nfs/dbraw/zinc/18/02/84/344180284.db2.gz ZAHDLBRLCGDPJT-ZETCQYMHSA-N 0 0 194.238 0.341 10 0 ACAERN C[C@H]([NH3+])c1nnc(C[C@@H]2CCOC2)[nH]1 160909838 344180286 /nfs/dbraw/zinc/18/02/86/344180286.db2.gz RLMNGKSHVYEVOY-BQBZGAKWSA-N 0 0 196.254 0.403 10 0 ACAERN O=Cc1cnc(C[C@@H]2CCOC2)nc1 160907580 344180289 /nfs/dbraw/zinc/18/02/89/344180289.db2.gz OBQINRBZGPNHRG-QMMMGPOBSA-N 0 0 192.218 0.868 10 0 ACAERN O=C1CCCc2cn(CCO)cc21 160929429 344180841 /nfs/dbraw/zinc/18/08/41/344180841.db2.gz GFXZXKVMKMKTFS-UHFFFAOYSA-N 0 0 179.219 0.999 10 0 ACAERN CC(C)(CO)CNC#N 160967697 344181764 /nfs/dbraw/zinc/18/17/64/344181764.db2.gz ZHIFFNNIQRBONX-UHFFFAOYSA-N 0 0 128.175 0.076 10 0 ACAERN CC[C@](C)(OC)c1ncnc(N)n1 160984973 344182428 /nfs/dbraw/zinc/18/24/28/344182428.db2.gz ANWIWVZSBOCAGP-QMMMGPOBSA-N 0 0 182.227 0.725 10 0 ACAERN C[C@H](CO)Sc1ccncn1 161002432 344182736 /nfs/dbraw/zinc/18/27/36/344182736.db2.gz PZKFLMMJTAOSGD-ZCFIWIBFSA-N 0 0 170.237 0.950 10 0 ACAERN C[C@@H](CO)Sc1ccncn1 161002300 344182909 /nfs/dbraw/zinc/18/29/09/344182909.db2.gz PZKFLMMJTAOSGD-LURJTMIESA-N 0 0 170.237 0.950 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1CCO[C@H]1C 161013344 344183237 /nfs/dbraw/zinc/18/32/37/344183237.db2.gz XEDFEJDJQBMWNG-RNJXMRFFSA-N 0 0 187.239 0.315 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1CCO[C@@H]1C 161013231 344183348 /nfs/dbraw/zinc/18/33/48/344183348.db2.gz XEDFEJDJQBMWNG-PRJMDXOYSA-N 0 0 187.239 0.315 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1CCO[C@H]1C 161013090 344183387 /nfs/dbraw/zinc/18/33/87/344183387.db2.gz XEDFEJDJQBMWNG-XLPZGREQSA-N 0 0 187.239 0.315 10 0 ACAERN COC[C@H](O)c1cnc(C)cn1 161010643 344183524 /nfs/dbraw/zinc/18/35/24/344183524.db2.gz LKRUXUQATRGKTK-QMMMGPOBSA-N 0 0 168.196 0.465 10 0 ACAERN CO[C@H](C)C(=O)N[C@@H]1CCO[C@@H]1C 161012964 344183555 /nfs/dbraw/zinc/18/35/55/344183555.db2.gz XEDFEJDJQBMWNG-BWZBUEFSSA-N 0 0 187.239 0.315 10 0 ACAERN OCc1noc(-c2ccoc2)n1 161040817 344183940 /nfs/dbraw/zinc/18/39/40/344183940.db2.gz XDVKMUOGSPMEMS-UHFFFAOYSA-N 0 0 166.136 0.822 10 0 ACAERN Cc1ncoc1C(=O)NC1(CO)CC1 161085261 344184323 /nfs/dbraw/zinc/18/43/23/344184323.db2.gz VEKADZFTNHSBJD-UHFFFAOYSA-N 0 0 196.206 0.238 10 0 ACAERN C/C=C/C(=O)Nc1ccc(=O)[nH]n1 161066472 344184458 /nfs/dbraw/zinc/18/44/58/344184458.db2.gz NXGQQUWXBHISRC-NSCUHMNNSA-N 0 0 179.179 0.285 10 0 ACAERN Cc1cc(C(=O)NC2(CO)CC2)on1 161070577 344184525 /nfs/dbraw/zinc/18/45/25/344184525.db2.gz SCEUUZBCRBAJRD-UHFFFAOYSA-N 0 0 196.206 0.238 10 0 ACAERN O=C(NC1(CO)CC1)[C@@H]1CCCCO1 161083226 344184586 /nfs/dbraw/zinc/18/45/86/344184586.db2.gz FSLQNIYAKWKPLT-QMMMGPOBSA-N 0 0 199.250 0.197 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)NC2(CO)CC2)O1 161087147 344184941 /nfs/dbraw/zinc/18/49/41/344184941.db2.gz GLBCLGFDFKYAOE-SFYZADRCSA-N 0 0 199.250 0.195 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)NC2(CO)CC2)O1 161086899 344185059 /nfs/dbraw/zinc/18/50/59/344185059.db2.gz GLBCLGFDFKYAOE-HTQZYQBOSA-N 0 0 199.250 0.195 10 0 ACAERN COC(=O)NC1(CO)CCC1 161107438 344185282 /nfs/dbraw/zinc/18/52/82/344185282.db2.gz CNMFTVDGGBBSNO-UHFFFAOYSA-N 0 0 159.185 0.257 10 0 ACAERN C[C@H](CO)CNc1ccn(C)n1 161123969 344185591 /nfs/dbraw/zinc/18/55/91/344185591.db2.gz CMKJVKKFVFGZNH-ZETCQYMHSA-N 0 0 169.228 0.460 10 0 ACAERN Nc1ccc(=O)n(C[C@H]2CCCO2)n1 161144739 344185662 /nfs/dbraw/zinc/18/56/62/344185662.db2.gz DHCUBLAXOQYPBR-SSDOTTSWSA-N 0 0 195.222 0.005 10 0 ACAERN Nc1ccc(=O)n(C[C@@H]2CCCO2)n1 161144623 344185709 /nfs/dbraw/zinc/18/57/09/344185709.db2.gz DHCUBLAXOQYPBR-ZETCQYMHSA-N 0 0 195.222 0.005 10 0 ACAERN CCOc1nc([C@H]2COCCN2)no1 161128307 344185819 /nfs/dbraw/zinc/18/58/19/344185819.db2.gz NZJNUXKYQJETLJ-ZCFIWIBFSA-N 0 0 199.210 0.129 10 0 ACAERN C[C@@H](CO)CNc1ccn(C)n1 161124091 344185855 /nfs/dbraw/zinc/18/58/55/344185855.db2.gz CMKJVKKFVFGZNH-SSDOTTSWSA-N 0 0 169.228 0.460 10 0 ACAERN CCOc1nc([C@@H]2COCCN2)no1 161128192 344185868 /nfs/dbraw/zinc/18/58/68/344185868.db2.gz NZJNUXKYQJETLJ-LURJTMIESA-N 0 0 199.210 0.129 10 0 ACAERN CC[C@@H](C)Cn1nc(N)ccc1=O 161150509 344186072 /nfs/dbraw/zinc/18/60/72/344186072.db2.gz DSQFJZRXCVDBFR-SSDOTTSWSA-N 0 0 181.239 0.872 10 0 ACAERN CSCCn1nc(N)ccc1=O 161148601 344186130 /nfs/dbraw/zinc/18/61/30/344186130.db2.gz JPIDKQDIAUGQSA-UHFFFAOYSA-N 0 0 185.252 0.189 10 0 ACAERN C[C@@H](NS(N)(=O)=O)C(C)(C)C 161176783 344186215 /nfs/dbraw/zinc/18/62/15/344186215.db2.gz KZXVWJTTYDMDNT-RXMQYKEDSA-N 0 0 180.273 0.214 10 0 ACAERN C[C@H](NS(N)(=O)=O)C(C)(C)C 161176640 344186292 /nfs/dbraw/zinc/18/62/92/344186292.db2.gz KZXVWJTTYDMDNT-YFKPBYRVSA-N 0 0 180.273 0.214 10 0 ACAERN CC[C@H](C)Cn1nc(N)ccc1=O 161150644 344186314 /nfs/dbraw/zinc/18/63/14/344186314.db2.gz DSQFJZRXCVDBFR-ZETCQYMHSA-N 0 0 181.239 0.872 10 0 ACAERN O=C([O-])[C@]1(C2CCC2)CC[NH2+]C1 161203625 344186618 /nfs/dbraw/zinc/18/66/18/344186618.db2.gz JTCNDAXCKDXASZ-SECBINFHSA-N 0 0 169.224 0.851 10 0 ACAERN Nc1cc(=O)[nH]c(SC2CCC2)n1 161189059 344186644 /nfs/dbraw/zinc/18/66/44/344186644.db2.gz XRRDENBNLBIYJA-UHFFFAOYSA-N 0 0 197.263 0.997 10 0 ACAERN O=C([O-])[C@]1(C2CCC2)CCC[NH2+]1 161205793 344186704 /nfs/dbraw/zinc/18/67/04/344186704.db2.gz KFXFZJVJKCZHFX-SECBINFHSA-N 0 0 169.224 0.993 10 0 ACAERN O=C([O-])[C@@]1(C2CCC2)CCC[NH2+]1 161205673 344186737 /nfs/dbraw/zinc/18/67/37/344186737.db2.gz KFXFZJVJKCZHFX-VIFPVBQESA-N 0 0 169.224 0.993 10 0 ACAERN O=C([O-])[C@@]1(C2CCC2)CC[NH2+]C1 161203539 344186750 /nfs/dbraw/zinc/18/67/50/344186750.db2.gz JTCNDAXCKDXASZ-VIFPVBQESA-N 0 0 169.224 0.851 10 0 ACAERN O[C@@]1(C2CCC2)CCOC1 161222080 344187061 /nfs/dbraw/zinc/18/70/61/344187061.db2.gz NSUANVXYNZQZQT-QMMMGPOBSA-N 0 0 142.198 0.938 10 0 ACAERN O[C@]1(C2CCC2)CCOC1 161222194 344187267 /nfs/dbraw/zinc/18/72/67/344187267.db2.gz NSUANVXYNZQZQT-MRVPVSSYSA-N 0 0 142.198 0.938 10 0 ACAERN COCC(=O)[C@@H]1CCSC1 161255630 344187652 /nfs/dbraw/zinc/18/76/52/344187652.db2.gz HJOLGLSPIXRFBC-ZCFIWIBFSA-N 0 0 160.238 0.955 10 0 ACAERN CCCc1nc2ncnc(N)c2[nH]1 161245328 344187686 /nfs/dbraw/zinc/18/76/86/344187686.db2.gz DXACHJUDTAQMSJ-UHFFFAOYSA-N 0 0 177.211 0.888 10 0 ACAERN COCC(=O)[C@H]1CCSC1 161255739 344187784 /nfs/dbraw/zinc/18/77/84/344187784.db2.gz HJOLGLSPIXRFBC-LURJTMIESA-N 0 0 160.238 0.955 10 0 ACAERN O=C([O-])[C@]1(CC2CC2)CCC[NH2+]1 161278513 344188216 /nfs/dbraw/zinc/18/82/16/344188216.db2.gz LRXHHNBCFDLUSX-SECBINFHSA-N 0 0 169.224 0.993 10 0 ACAERN CN1CCN(C)[C@H](C(=O)C2CCC2)C1 161299163 344188656 /nfs/dbraw/zinc/18/86/56/344188656.db2.gz PNBPZFYLGJDBMD-JTQLQIEISA-N 0 0 196.294 0.601 10 0 ACAERN CN1CCO[C@H](C(=O)C2CCC2)C1 161297866 344188706 /nfs/dbraw/zinc/18/87/06/344188706.db2.gz URAALXXKGCBYRC-VIFPVBQESA-N 0 0 183.251 0.686 10 0 ACAERN Cn1cc(Oc2nc(CO)co2)cn1 161303540 344188714 /nfs/dbraw/zinc/18/87/14/344188714.db2.gz QWBNBIKTUZQYSL-UHFFFAOYSA-N 0 0 195.178 0.693 10 0 ACAERN O=C(c1cn[nH]n1)C1CCC1 161302488 344188732 /nfs/dbraw/zinc/18/87/32/344188732.db2.gz IYFARXQMVPYXHU-UHFFFAOYSA-N 0 0 151.169 0.788 10 0 ACAERN Nc1n[nH]cc1C(=O)C1CCC1 161290210 344188870 /nfs/dbraw/zinc/18/88/70/344188870.db2.gz MIISUBVPJPODRB-UHFFFAOYSA-N 0 0 165.196 0.975 10 0 ACAERN O=C([O-])[C@@]1(CC2CC2)CCC[NH2+]1 161278645 344188935 /nfs/dbraw/zinc/18/89/35/344188935.db2.gz LRXHHNBCFDLUSX-VIFPVBQESA-N 0 0 169.224 0.993 10 0 ACAERN CN1CCO[C@@H](C(=O)C2CCC2)C1 161297983 344188951 /nfs/dbraw/zinc/18/89/51/344188951.db2.gz URAALXXKGCBYRC-SECBINFHSA-N 0 0 183.251 0.686 10 0 ACAERN O=C(c1nc[nH]n1)C1CCC1 161289962 344189037 /nfs/dbraw/zinc/18/90/37/344189037.db2.gz JDIHQBZDYPUNFB-UHFFFAOYSA-N 0 0 151.169 0.788 10 0 ACAERN Cn1ncc(C(=O)C2CCC2)c1N 161290098 344189083 /nfs/dbraw/zinc/18/90/83/344189083.db2.gz ILPOQBWEVUHHMO-UHFFFAOYSA-N 0 0 179.223 0.985 10 0 ACAERN Nc1n[nH]cc1[C@H](O)C1CCC1 161318340 344189200 /nfs/dbraw/zinc/18/92/00/344189200.db2.gz NBDXVUKWULDNMR-SSDOTTSWSA-N 0 0 167.212 0.825 10 0 ACAERN Cn1ncc([C@H](O)C2CCC2)c1N 161318089 344189252 /nfs/dbraw/zinc/18/92/52/344189252.db2.gz ZQEONIINUSXPCJ-MRVPVSSYSA-N 0 0 181.239 0.836 10 0 ACAERN O=C1CCCN1Cc1ccc(CO)o1 161324487 344189276 /nfs/dbraw/zinc/18/92/76/344189276.db2.gz CSDMDINCMGIXCS-UHFFFAOYSA-N 0 0 195.218 0.894 10 0 ACAERN CC(C)[C@@H](C)CNS(N)(=O)=O 161312795 344189290 /nfs/dbraw/zinc/18/92/90/344189290.db2.gz AFUBSMBQLHOAFN-LURJTMIESA-N 0 0 180.273 0.072 10 0 ACAERN CC(C)[C@H](C)CNS(N)(=O)=O 161312907 344189297 /nfs/dbraw/zinc/18/92/97/344189297.db2.gz AFUBSMBQLHOAFN-ZCFIWIBFSA-N 0 0 180.273 0.072 10 0 ACAERN CC(=O)NC(C)(C)[C@@H](C)O 161312671 344189398 /nfs/dbraw/zinc/18/93/98/344189398.db2.gz DPIBNCCZXDARLL-RXMQYKEDSA-N 0 0 145.202 0.282 10 0 ACAERN Cn1ncc([C@@H](O)C2CCC2)c1N 161318213 344189326 /nfs/dbraw/zinc/18/93/26/344189326.db2.gz ZQEONIINUSXPCJ-QMMMGPOBSA-N 0 0 181.239 0.836 10 0 ACAERN O=C1OCCN1Cc1ccc(CO)o1 161325212 344189334 /nfs/dbraw/zinc/18/93/34/344189334.db2.gz SMEKJEBCDSIZHJ-UHFFFAOYSA-N 0 0 197.190 0.724 10 0 ACAERN O[C@H](c1nc[nH]n1)C1CCC1 161317953 344189344 /nfs/dbraw/zinc/18/93/44/344189344.db2.gz ANYRPOOTEZSZCA-LURJTMIESA-N 0 0 153.185 0.638 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)C1CCC1 161318459 344189417 /nfs/dbraw/zinc/18/94/17/344189417.db2.gz NBDXVUKWULDNMR-ZETCQYMHSA-N 0 0 167.212 0.825 10 0 ACAERN O[C@@H](c1nc[nH]n1)C1CCC1 161317826 344189438 /nfs/dbraw/zinc/18/94/38/344189438.db2.gz ANYRPOOTEZSZCA-ZCFIWIBFSA-N 0 0 153.185 0.638 10 0 ACAERN CC(=O)NC(C)(C)[C@H](C)O 161312585 344189443 /nfs/dbraw/zinc/18/94/43/344189443.db2.gz DPIBNCCZXDARLL-YFKPBYRVSA-N 0 0 145.202 0.282 10 0 ACAERN OCc1ccc(Cn2cncn2)o1 161324787 344189470 /nfs/dbraw/zinc/18/94/70/344189470.db2.gz RCCDPHFXRLOSJS-UHFFFAOYSA-N 0 0 179.179 0.412 10 0 ACAERN Cc1ccoc1-c1n[nH]c(CO)n1 161345607 344190028 /nfs/dbraw/zinc/19/00/28/344190028.db2.gz RSYDYLWRODNPPN-UHFFFAOYSA-N 0 0 179.179 0.865 10 0 ACAERN O[C@@H](c1cn[nH]n1)C1CCC1 161340296 344190041 /nfs/dbraw/zinc/19/00/41/344190041.db2.gz PCZDHEQJHRIUFF-SSDOTTSWSA-N 0 0 153.185 0.638 10 0 ACAERN O[C@H](c1cn[nH]n1)C1CCC1 161340383 344190072 /nfs/dbraw/zinc/19/00/72/344190072.db2.gz PCZDHEQJHRIUFF-ZETCQYMHSA-N 0 0 153.185 0.638 10 0 ACAERN CO[C@H]1C(=O)C[C@H]1Oc1cnn(C)c1 161367872 344190267 /nfs/dbraw/zinc/19/02/67/344190267.db2.gz OGQSXHNZYRREFH-BDAKNGLRSA-N 0 0 196.206 0.155 10 0 ACAERN Cn1cc(OC2CC(=O)C2)cn1 161368861 344190286 /nfs/dbraw/zinc/19/02/86/344190286.db2.gz XJSBZYUBHXSAMR-UHFFFAOYSA-N 0 0 166.180 0.530 10 0 ACAERN CO[C@H]1C(=O)C[C@@H]1Oc1cnn(C)c1 161367985 344190295 /nfs/dbraw/zinc/19/02/95/344190295.db2.gz OGQSXHNZYRREFH-IUCAKERBSA-N 0 0 196.206 0.155 10 0 ACAERN CO[C@@H]1C(=O)C[C@H]1Oc1cnn(C)c1 161368125 344190300 /nfs/dbraw/zinc/19/03/00/344190300.db2.gz OGQSXHNZYRREFH-RKDXNWHRSA-N 0 0 196.206 0.155 10 0 ACAERN Cn1cc(O[C@@H]2C[C@H](O)C2(C)C)cn1 161369891 344190315 /nfs/dbraw/zinc/19/03/15/344190315.db2.gz QYVAECHUAFKGTC-DTWKUNHWSA-N 0 0 196.250 0.958 10 0 ACAERN COCn1ccnc(Cl)c1=O 161378879 344190343 /nfs/dbraw/zinc/19/03/43/344190343.db2.gz UJWXFAUKFOKDSU-UHFFFAOYSA-N 0 0 174.587 0.501 10 0 ACAERN C[S@@](=O)Cc1ccc(C=O)o1 161389560 344190542 /nfs/dbraw/zinc/19/05/42/344190542.db2.gz RMMAAHSHUSZFCM-NSHDSACASA-N 0 0 172.205 0.971 10 0 ACAERN N[C@H](c1cncnc1)c1csnn1 161400665 344190570 /nfs/dbraw/zinc/19/05/70/344190570.db2.gz OEVXPSXLHSGHON-SSDOTTSWSA-N 0 0 193.235 0.376 10 0 ACAERN Nc1ccnn1Cc1nccs1 161405485 344190621 /nfs/dbraw/zinc/19/06/21/344190621.db2.gz ZZNNSAYRSQOWKV-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN Cn1cc(Oc2cc(N)ncn2)cn1 161393688 344190654 /nfs/dbraw/zinc/19/06/54/344190654.db2.gz IQCPWGOMRDUABG-UHFFFAOYSA-N 0 0 191.194 0.585 10 0 ACAERN O=C1NC(=O)[C@@H](c2nccs2)N1 161408274 344190664 /nfs/dbraw/zinc/19/06/64/344190664.db2.gz UABXRFUVAXVYMG-VKHMYHEASA-N 0 0 183.192 0.024 10 0 ACAERN N[C@@H](c1cncnc1)c1csnn1 161400517 344190676 /nfs/dbraw/zinc/19/06/76/344190676.db2.gz OEVXPSXLHSGHON-ZETCQYMHSA-N 0 0 193.235 0.376 10 0 ACAERN C[C@H]1OCC[C@H]1C(=O)NC1(CO)CC1 161402712 344190683 /nfs/dbraw/zinc/19/06/83/344190683.db2.gz DOAUGJJXUMELKD-HTQZYQBOSA-N 0 0 199.250 0.053 10 0 ACAERN C[C@H]1OCC[C@@H]1C(=O)NC1(CO)CC1 161402986 344190723 /nfs/dbraw/zinc/19/07/23/344190723.db2.gz DOAUGJJXUMELKD-SFYZADRCSA-N 0 0 199.250 0.053 10 0 ACAERN C[S@](=O)Cc1ccc(C=O)o1 161389687 344190751 /nfs/dbraw/zinc/19/07/51/344190751.db2.gz RMMAAHSHUSZFCM-LLVKDONJSA-N 0 0 172.205 0.971 10 0 ACAERN O=C1NC(=O)[C@H](c2nccs2)N1 161408405 344190798 /nfs/dbraw/zinc/19/07/98/344190798.db2.gz UABXRFUVAXVYMG-GSVOUGTGSA-N 0 0 183.192 0.024 10 0 ACAERN N[C@@H](c1cncnc1)c1cnns1 161419929 344190989 /nfs/dbraw/zinc/19/09/89/344190989.db2.gz FITNOYQOEZXHJO-ZETCQYMHSA-N 0 0 193.235 0.376 10 0 ACAERN N[C@H](c1cncnc1)c1cnns1 161420049 344191138 /nfs/dbraw/zinc/19/11/38/344191138.db2.gz FITNOYQOEZXHJO-SSDOTTSWSA-N 0 0 193.235 0.376 10 0 ACAERN Nc1ccnc(-c2cncnc2)n1 161432634 344191224 /nfs/dbraw/zinc/19/12/24/344191224.db2.gz UUKWFIMXVASWPA-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN N[C@H](c1cncnc1)c1cnsn1 161416585 344191237 /nfs/dbraw/zinc/19/12/37/344191237.db2.gz QAVNINYYBLPIIP-SSDOTTSWSA-N 0 0 193.235 0.376 10 0 ACAERN N[C@@H](c1cncnc1)c1cnsn1 161416424 344191317 /nfs/dbraw/zinc/19/13/17/344191317.db2.gz QAVNINYYBLPIIP-ZETCQYMHSA-N 0 0 193.235 0.376 10 0 ACAERN Cc1nsc(NC2(CO)CC2)n1 161424775 344191354 /nfs/dbraw/zinc/19/13/54/344191354.db2.gz SGHOUVXEODEVGS-UHFFFAOYSA-N 0 0 185.252 0.783 10 0 ACAERN Cc1cc(-c2nc(N)nc(N)n2)co1 161427558 344191385 /nfs/dbraw/zinc/19/13/85/344191385.db2.gz WAHLCCGIEZOBIT-UHFFFAOYSA-N 0 0 191.194 0.604 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cncs1 161445377 344191581 /nfs/dbraw/zinc/19/15/81/344191581.db2.gz CZTNLGUGHXWFQI-YFKPBYRVSA-N 0 0 172.209 0.488 10 0 ACAERN CC(=O)NC1CCS(=O)CC1 161476723 344191948 /nfs/dbraw/zinc/19/19/48/344191948.db2.gz OVKXCPQKOWOFLX-UHFFFAOYSA-N 0 0 175.253 0.034 10 0 ACAERN CCC(=O)NC1CCS(=O)CC1 161477288 344191985 /nfs/dbraw/zinc/19/19/85/344191985.db2.gz CHQFHABKOSIVQT-UHFFFAOYSA-N 0 0 189.280 0.424 10 0 ACAERN C[C@H]1C[C@H]1Nc1nccc(N)n1 161500925 344192244 /nfs/dbraw/zinc/19/22/44/344192244.db2.gz CARDCFOSEAULED-NTSWFWBYSA-N 0 0 164.212 0.879 10 0 ACAERN Cc1nc([C@@H](N)c2nccs2)no1 161510481 344192263 /nfs/dbraw/zinc/19/22/63/344192263.db2.gz OBRFRFJQHOUSOH-RXMQYKEDSA-N 0 0 196.235 0.883 10 0 ACAERN N[C@@H](c1ncon1)c1cncs1 161510240 344192277 /nfs/dbraw/zinc/19/22/77/344192277.db2.gz SPIYPMZUQVUBEZ-RXMQYKEDSA-N 0 0 182.208 0.574 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nccc(N)n1 161500595 344192317 /nfs/dbraw/zinc/19/23/17/344192317.db2.gz CARDCFOSEAULED-RITPCOANSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nccc(N)n1 161500817 344192345 /nfs/dbraw/zinc/19/23/45/344192345.db2.gz CARDCFOSEAULED-PHDIDXHHSA-N 0 0 164.212 0.879 10 0 ACAERN CC(C)(O)CNc1nccc(N)n1 161516216 344192370 /nfs/dbraw/zinc/19/23/70/344192370.db2.gz MTWUFEBTVQRJAP-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nccc(N)n1 161500700 344192388 /nfs/dbraw/zinc/19/23/88/344192388.db2.gz CARDCFOSEAULED-WDSKDSINSA-N 0 0 164.212 0.879 10 0 ACAERN Cc1nc([C@H](N)c2cncs2)no1 161510640 344192407 /nfs/dbraw/zinc/19/24/07/344192407.db2.gz SUROCFBLSAVUBZ-ZCFIWIBFSA-N 0 0 196.235 0.883 10 0 ACAERN Cc1nc([C@H](N)c2nccs2)no1 161510380 344192420 /nfs/dbraw/zinc/19/24/20/344192420.db2.gz OBRFRFJQHOUSOH-YFKPBYRVSA-N 0 0 196.235 0.883 10 0 ACAERN CSCCNc1nccc(N)n1 161505971 344192437 /nfs/dbraw/zinc/19/24/37/344192437.db2.gz ZOYWLULYGZUWIB-UHFFFAOYSA-N 0 0 184.268 0.834 10 0 ACAERN N[C@@H](c1ncon1)c1nccs1 161510033 344192630 /nfs/dbraw/zinc/19/26/30/344192630.db2.gz LACMXLHPEOTAMP-BYPYZUCNSA-N 0 0 182.208 0.574 10 0 ACAERN Cc1nc([C@@H](N)c2cncs2)no1 161510745 344192659 /nfs/dbraw/zinc/19/26/59/344192659.db2.gz SUROCFBLSAVUBZ-LURJTMIESA-N 0 0 196.235 0.883 10 0 ACAERN N[C@H](c1ncon1)c1cncs1 161510191 344192692 /nfs/dbraw/zinc/19/26/92/344192692.db2.gz SPIYPMZUQVUBEZ-YFKPBYRVSA-N 0 0 182.208 0.574 10 0 ACAERN N[C@H](c1ncon1)c1nccs1 161509929 344192711 /nfs/dbraw/zinc/19/27/11/344192711.db2.gz LACMXLHPEOTAMP-SCSAIBSYSA-N 0 0 182.208 0.574 10 0 ACAERN Cn1nccc1[C@H](O)c1nccs1 161539022 344192805 /nfs/dbraw/zinc/19/28/05/344192805.db2.gz WSAXYLWCZJWVFZ-ZETCQYMHSA-N 0 0 195.247 0.958 10 0 ACAERN CC[C@](C)(O)CNc1nccc(N)n1 161518558 344192885 /nfs/dbraw/zinc/19/28/85/344192885.db2.gz VMOPAOKXACNSBC-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN CC[C@@](C)(O)CNc1nccc(N)n1 161518682 344193074 /nfs/dbraw/zinc/19/30/74/344193074.db2.gz VMOPAOKXACNSBC-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN Cn1ccnc1[C@@H](O)c1nccs1 161539628 344193085 /nfs/dbraw/zinc/19/30/85/344193085.db2.gz FZHUEUXLMKTRAL-ZCFIWIBFSA-N 0 0 195.247 0.958 10 0 ACAERN C[C@H](CO)CNc1nccc(N)n1 161520493 344193117 /nfs/dbraw/zinc/19/31/17/344193117.db2.gz CISDOQGIVHQSGW-LURJTMIESA-N 0 0 182.227 0.099 10 0 ACAERN Cn1cc([C@H](O)c2nccs2)cn1 161521594 344193122 /nfs/dbraw/zinc/19/31/22/344193122.db2.gz FTHZYIOGEZNBTK-ZETCQYMHSA-N 0 0 195.247 0.958 10 0 ACAERN Cn1ccnc1[C@H](O)c1nccs1 161539516 344193130 /nfs/dbraw/zinc/19/31/30/344193130.db2.gz FZHUEUXLMKTRAL-LURJTMIESA-N 0 0 195.247 0.958 10 0 ACAERN Cn1nccc1[C@@H](O)c1nccs1 161539135 344193153 /nfs/dbraw/zinc/19/31/53/344193153.db2.gz WSAXYLWCZJWVFZ-SSDOTTSWSA-N 0 0 195.247 0.958 10 0 ACAERN Nc1ccnc(NCc2c[nH]cn2)n1 161531419 344193162 /nfs/dbraw/zinc/19/31/62/344193162.db2.gz ABOXBYRHELNTQD-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Cn1cc([C@@H](O)c2nccs2)cn1 161521715 344193195 /nfs/dbraw/zinc/19/31/95/344193195.db2.gz FTHZYIOGEZNBTK-SSDOTTSWSA-N 0 0 195.247 0.958 10 0 ACAERN Cc1cc(C(=O)NC2COC2)co1 161538907 344193199 /nfs/dbraw/zinc/19/31/99/344193199.db2.gz RWYJGBLRQZCORR-UHFFFAOYSA-N 0 0 181.191 0.717 10 0 ACAERN Cc1cc(C2N=NC(=S)N2N)co1 161526100 344193208 /nfs/dbraw/zinc/19/32/08/344193208.db2.gz XMUHVRPXMKNBDJ-UHFFFAOYSA-N 0 0 196.235 0.849 10 0 ACAERN C[C@@H](CO)CNc1nccc(N)n1 161520612 344193223 /nfs/dbraw/zinc/19/32/23/344193223.db2.gz CISDOQGIVHQSGW-ZCFIWIBFSA-N 0 0 182.227 0.099 10 0 ACAERN CN(c1nccc(N)n1)C1CC1 161558105 344193260 /nfs/dbraw/zinc/19/32/60/344193260.db2.gz XEPKWZLKQNTKCI-UHFFFAOYSA-N 0 0 164.212 0.657 10 0 ACAERN Cc1cc(C(=O)NC2(CO)CC2)co1 161557880 344193433 /nfs/dbraw/zinc/19/34/33/344193433.db2.gz OJZYMLOQULTFAA-UHFFFAOYSA-N 0 0 195.218 0.843 10 0 ACAERN Cc1cc(C(=O)N2CC(CO)C2)co1 161550366 344193491 /nfs/dbraw/zinc/19/34/91/344193491.db2.gz DQIYFYJVMVOJIY-UHFFFAOYSA-N 0 0 195.218 0.652 10 0 ACAERN CC(C)N(C)c1nccc(N)n1 161546785 344193654 /nfs/dbraw/zinc/19/36/54/344193654.db2.gz WPGSRQXHSCLAOL-UHFFFAOYSA-N 0 0 166.228 0.903 10 0 ACAERN C[C@H]1CCN(c2nccc(N)n2)C1 161571411 344193891 /nfs/dbraw/zinc/19/38/91/344193891.db2.gz HEADLBSYECFFPN-ZETCQYMHSA-N 0 0 178.239 0.905 10 0 ACAERN C[C@@H]1CCN(c2nccc(N)n2)C1 161571309 344194205 /nfs/dbraw/zinc/19/42/05/344194205.db2.gz HEADLBSYECFFPN-SSDOTTSWSA-N 0 0 178.239 0.905 10 0 ACAERN OCC[C@H]1CCN(CC(F)F)C1 161592202 344194342 /nfs/dbraw/zinc/19/43/42/344194342.db2.gz JEYDSXILJXSQLP-SSDOTTSWSA-N 0 0 179.210 0.956 10 0 ACAERN OCC[C@@H]1CCN(CC(F)F)C1 161592071 344194374 /nfs/dbraw/zinc/19/43/74/344194374.db2.gz JEYDSXILJXSQLP-ZETCQYMHSA-N 0 0 179.210 0.956 10 0 ACAERN COC(=O)[C@@H](O)c1cncs1 161597633 344194749 /nfs/dbraw/zinc/19/47/49/344194749.db2.gz PTMWOIINDITJDB-YFKPBYRVSA-N 0 0 173.193 0.350 10 0 ACAERN COC(=O)[C@H](O)c1cncs1 161597512 344194831 /nfs/dbraw/zinc/19/48/31/344194831.db2.gz PTMWOIINDITJDB-RXMQYKEDSA-N 0 0 173.193 0.350 10 0 ACAERN Nc1ccnc(N[C@@H]2CCOC2)n1 161627512 344194970 /nfs/dbraw/zinc/19/49/70/344194970.db2.gz FJQWZCOHLREVID-ZCFIWIBFSA-N 0 0 180.211 0.260 10 0 ACAERN O=C1OCC[C@H]1N1CC[C@H](CCO)C1 161616128 344195099 /nfs/dbraw/zinc/19/50/99/344195099.db2.gz IEOGWPNCTKEJPB-RKDXNWHRSA-N 0 0 199.250 0.006 10 0 ACAERN Nc1ccnc(N[C@H]2CCOC2)n1 161627607 344195111 /nfs/dbraw/zinc/19/51/11/344195111.db2.gz FJQWZCOHLREVID-LURJTMIESA-N 0 0 180.211 0.260 10 0 ACAERN O=C1OCC[C@H]1N1CC[C@@H](CCO)C1 161615962 344195183 /nfs/dbraw/zinc/19/51/83/344195183.db2.gz IEOGWPNCTKEJPB-DTWKUNHWSA-N 0 0 199.250 0.006 10 0 ACAERN CN(CC(C)(C)O)c1nccc(N)n1 161623292 344195245 /nfs/dbraw/zinc/19/52/45/344195245.db2.gz CPKPPDCEZQJFGX-UHFFFAOYSA-N 0 0 196.254 0.266 10 0 ACAERN C[C@@H]1C[C@H](C2(O)CC2)CO1 161638743 344195446 /nfs/dbraw/zinc/19/54/46/344195446.db2.gz XIFHZSXRUNBDEU-RQJHMYQMSA-N 0 0 142.198 0.936 10 0 ACAERN C[C@H]1C[C@@H](C2(O)CC2)CO1 161639096 344195510 /nfs/dbraw/zinc/19/55/10/344195510.db2.gz XIFHZSXRUNBDEU-NKWVEPMBSA-N 0 0 142.198 0.936 10 0 ACAERN C[C@H]1C[C@H](C2(O)CC2)CO1 161638858 344195572 /nfs/dbraw/zinc/19/55/72/344195572.db2.gz XIFHZSXRUNBDEU-BQBZGAKWSA-N 0 0 142.198 0.936 10 0 ACAERN Nc1ccnc(NCC(F)F)n1 161634920 344195607 /nfs/dbraw/zinc/19/56/07/344195607.db2.gz JKQBVCMYNAILII-UHFFFAOYSA-N 0 0 174.154 0.736 10 0 ACAERN O=C1CC(c2nccs2)CC(=O)N1 161665105 344195776 /nfs/dbraw/zinc/19/57/76/344195776.db2.gz FKHVLGKNPUOXTH-UHFFFAOYSA-N 0 0 196.231 0.663 10 0 ACAERN CC(C)(CCO)Nc1nccc(N)n1 161689290 344195819 /nfs/dbraw/zinc/19/58/19/344195819.db2.gz RYJDRDFRLLRZPP-UHFFFAOYSA-N 0 0 196.254 0.632 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1nccc(N)n1 161673121 344195885 /nfs/dbraw/zinc/19/58/85/344195885.db2.gz WTNPARCSQAEXRM-RNFRBKRXSA-N 0 0 196.254 0.488 10 0 ACAERN C[C@H](Nc1nccc(N)n1)[C@@H](C)CO 161673245 344195943 /nfs/dbraw/zinc/19/59/43/344195943.db2.gz WTNPARCSQAEXRM-BQBZGAKWSA-N 0 0 196.254 0.488 10 0 ACAERN O=C1CC(c2cncs2)CC(=O)N1 161664951 344196132 /nfs/dbraw/zinc/19/61/32/344196132.db2.gz MFJMYHJNFMQLAS-UHFFFAOYSA-N 0 0 196.231 0.663 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1nccc(N)n1 161673013 344196211 /nfs/dbraw/zinc/19/62/11/344196211.db2.gz WTNPARCSQAEXRM-NKWVEPMBSA-N 0 0 196.254 0.488 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1nccc(N)n1 161673359 344196248 /nfs/dbraw/zinc/19/62/48/344196248.db2.gz WTNPARCSQAEXRM-RQJHMYQMSA-N 0 0 196.254 0.488 10 0 ACAERN Nc1ccnc(OC[C@H]2CCCO2)n1 161708775 344196304 /nfs/dbraw/zinc/19/63/04/344196304.db2.gz DNQWCXYINNJFHB-SSDOTTSWSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1ccnc(OC[C@@H]2CCCO2)n1 161708651 344196628 /nfs/dbraw/zinc/19/66/28/344196628.db2.gz DNQWCXYINNJFHB-ZETCQYMHSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1cc(Br)[nH]c(=O)n1 161720569 344196721 /nfs/dbraw/zinc/19/67/21/344196721.db2.gz PXMDFPSKHLUVHO-UHFFFAOYSA-N 0 0 190.000 0.527 10 0 ACAERN O=C1C[C@@H](c2cncs2)N1 161734847 344196908 /nfs/dbraw/zinc/19/69/08/344196908.db2.gz OLJVXSPZUSSLTJ-BYPYZUCNSA-N 0 0 154.194 0.704 10 0 ACAERN O=C1C/C(=C/c2nccs2)C(=O)N1 161730403 344196949 /nfs/dbraw/zinc/19/69/49/344196949.db2.gz BZHFTKAIOVKODN-PLNGDYQASA-N 0 0 194.215 0.573 10 0 ACAERN O=C1C/C(=C/c2cncs2)C(=O)N1 161730251 344196971 /nfs/dbraw/zinc/19/69/71/344196971.db2.gz ONQZLLQSTTXZRO-KTAJNNJTSA-N 0 0 194.215 0.573 10 0 ACAERN O=C1C[C@H](c2cncs2)N1 161734962 344197023 /nfs/dbraw/zinc/19/70/23/344197023.db2.gz OLJVXSPZUSSLTJ-SCSAIBSYSA-N 0 0 154.194 0.704 10 0 ACAERN N=C1N[C@@H](c2nccs2)CO1 161735927 344197038 /nfs/dbraw/zinc/19/70/38/344197038.db2.gz DPQTWAMVTQETQS-SCSAIBSYSA-N 0 0 169.209 0.529 10 0 ACAERN O=C1C[C@@H](c2nccs2)CN1 161748352 344197050 /nfs/dbraw/zinc/19/70/50/344197050.db2.gz QUEOLRRNMJWOBQ-RXMQYKEDSA-N 0 0 168.221 0.747 10 0 ACAERN Nc1ccnc(OCC(F)F)n1 161738406 344197067 /nfs/dbraw/zinc/19/70/67/344197067.db2.gz QNPBZHJGETXWBR-UHFFFAOYSA-N 0 0 175.138 0.703 10 0 ACAERN O=C1C[C@@H](c2nccs2)N1 161734581 344197146 /nfs/dbraw/zinc/19/71/46/344197146.db2.gz WAIZNQSXOCADPN-BYPYZUCNSA-N 0 0 154.194 0.704 10 0 ACAERN O=C1N[C@H](c2cncs2)CO1 161736368 344197161 /nfs/dbraw/zinc/19/71/61/344197161.db2.gz JDXKWQOFPHGBSR-BYPYZUCNSA-N 0 0 170.193 0.924 10 0 ACAERN Nc1ccnc(-n2cc(Cl)cn2)n1 161742943 344197180 /nfs/dbraw/zinc/19/71/80/344197180.db2.gz OZFNMFAYXDIOMA-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN O=C1C[C@H](c2nccs2)N1 161734681 344197218 /nfs/dbraw/zinc/19/72/18/344197218.db2.gz WAIZNQSXOCADPN-SCSAIBSYSA-N 0 0 154.194 0.704 10 0 ACAERN O=C1N[C@H](c2nccs2)CO1 161736082 344197221 /nfs/dbraw/zinc/19/72/21/344197221.db2.gz LPHFUOCQMGOFJJ-BYPYZUCNSA-N 0 0 170.193 0.924 10 0 ACAERN O=C1C[C@H](c2cncs2)CN1 161748765 344197309 /nfs/dbraw/zinc/19/73/09/344197309.db2.gz QGCHEWFZIORJER-YFKPBYRVSA-N 0 0 168.221 0.747 10 0 ACAERN Nc1ccnc(SCCO)n1 161760455 344197325 /nfs/dbraw/zinc/19/73/25/344197325.db2.gz DREVIEWHRUKVOB-UHFFFAOYSA-N 0 0 171.225 0.143 10 0 ACAERN O=C1C[C@H](c2nccs2)CN1 161748487 344197464 /nfs/dbraw/zinc/19/74/64/344197464.db2.gz QUEOLRRNMJWOBQ-YFKPBYRVSA-N 0 0 168.221 0.747 10 0 ACAERN O=C1C[C@@H](c2cncs2)CN1 161748633 344197520 /nfs/dbraw/zinc/19/75/20/344197520.db2.gz QGCHEWFZIORJER-RXMQYKEDSA-N 0 0 168.221 0.747 10 0 ACAERN Nc1ccnc(Sc2nc[nH]n2)n1 161753259 344197658 /nfs/dbraw/zinc/19/76/58/344197658.db2.gz NGUXMZUTGCADHL-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN Nc1ccnc(SC2COC2)n1 161772449 344197663 /nfs/dbraw/zinc/19/76/63/344197663.db2.gz WCVXEQUPFWXJBZ-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN C=CC(=O)N[C@H](C)C(=O)NCC(C)C 161788584 344198265 /nfs/dbraw/zinc/19/82/65/344198265.db2.gz RVRWPOJJOMYFSV-MRVPVSSYSA-N 0 0 198.266 0.449 10 0 ACAERN Cc1cc(C(=O)NC(N)=O)co1 161829457 344198888 /nfs/dbraw/zinc/19/88/88/344198888.db2.gz RBTMRGFVOYCEJF-UHFFFAOYSA-N 0 0 168.152 0.397 10 0 ACAERN NC1=NC(=O)N[C@H]1c1nccs1 161839989 344199143 /nfs/dbraw/zinc/19/91/43/344199143.db2.gz YFVGJZGCXRXGNV-GSVOUGTGSA-N 0 0 182.208 0.265 10 0 ACAERN O=C1NC(=S)N[C@H]1c1nccs1 161852549 344199109 /nfs/dbraw/zinc/19/91/09/344199109.db2.gz WBWIZINEGBDUGO-GSVOUGTGSA-N 0 0 199.260 0.600 10 0 ACAERN NC1=NC(=O)N[C@@H]1c1cncs1 161840152 344199146 /nfs/dbraw/zinc/19/91/46/344199146.db2.gz CPJZSEBDYCSTSO-SCSAIBSYSA-N 0 0 182.208 0.265 10 0 ACAERN C[C@H]1C[C@H](c2nnc(CN)s2)CO1 161854979 344199172 /nfs/dbraw/zinc/19/91/72/344199172.db2.gz QFLCCLYDSPDUGY-WDSKDSINSA-N 0 0 199.279 0.889 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1c1cncs1 161842416 344199189 /nfs/dbraw/zinc/19/91/89/344199189.db2.gz AMHQJBZYWXRBTM-RXMQYKEDSA-N 0 0 196.235 0.607 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1c1nccs1 161842111 344199198 /nfs/dbraw/zinc/19/91/98/344199198.db2.gz MOBDKAMVLRVWNU-BYPYZUCNSA-N 0 0 196.235 0.607 10 0 ACAERN NC1=NC(=O)N[C@H]1c1cncs1 161840287 344199225 /nfs/dbraw/zinc/19/92/25/344199225.db2.gz CPJZSEBDYCSTSO-BYPYZUCNSA-N 0 0 182.208 0.265 10 0 ACAERN C[C@@H]1C[C@@H](c2nnc(CN)s2)CO1 161855058 344199285 /nfs/dbraw/zinc/19/92/85/344199285.db2.gz QFLCCLYDSPDUGY-PHDIDXHHSA-N 0 0 199.279 0.889 10 0 ACAERN C[C@@H](NC#N)C(=O)NC(C)(C)C 161852245 344199299 /nfs/dbraw/zinc/19/92/99/344199299.db2.gz SPBNKHBRKFIXJD-ZCFIWIBFSA-N 0 0 169.228 0.360 10 0 ACAERN NC1=NC(=O)N[C@@H]1c1nccs1 161839854 344199303 /nfs/dbraw/zinc/19/93/03/344199303.db2.gz YFVGJZGCXRXGNV-VKHMYHEASA-N 0 0 182.208 0.265 10 0 ACAERN O=C1NC(=S)N[C@@H]1c1nccs1 161852400 344199325 /nfs/dbraw/zinc/19/93/25/344199325.db2.gz WBWIZINEGBDUGO-VKHMYHEASA-N 0 0 199.260 0.600 10 0 ACAERN O=c1[nH]ccnc1N1CCCC1 161841721 344199332 /nfs/dbraw/zinc/19/93/32/344199332.db2.gz LVCBPRZARSZYOJ-UHFFFAOYSA-N 0 0 165.196 0.370 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1c1cncs1 161842517 344199368 /nfs/dbraw/zinc/19/93/68/344199368.db2.gz AMHQJBZYWXRBTM-YFKPBYRVSA-N 0 0 196.235 0.607 10 0 ACAERN O=C1NC(=S)N[C@H]1c1cncs1 161852253 344199375 /nfs/dbraw/zinc/19/93/75/344199375.db2.gz OEVAVWATSXELRX-BYPYZUCNSA-N 0 0 199.260 0.600 10 0 ACAERN C[C@@H]1C[C@H](c2nnc(CN)s2)CO1 161854858 344199442 /nfs/dbraw/zinc/19/94/42/344199442.db2.gz QFLCCLYDSPDUGY-RITPCOANSA-N 0 0 199.279 0.889 10 0 ACAERN O=C1NC(=S)N[C@@H]1c1cncs1 161852115 344199463 /nfs/dbraw/zinc/19/94/63/344199463.db2.gz OEVAVWATSXELRX-SCSAIBSYSA-N 0 0 199.260 0.600 10 0 ACAERN O=c1[nH]ccnc1N1CCCCC1 161840218 344199468 /nfs/dbraw/zinc/19/94/68/344199468.db2.gz OAALYDSELXQHIV-UHFFFAOYSA-N 0 0 179.223 0.760 10 0 ACAERN C[C@H]1C[C@@H](c2nnc(CN)s2)CO1 161855146 344199483 /nfs/dbraw/zinc/19/94/83/344199483.db2.gz QFLCCLYDSPDUGY-NTSWFWBYSA-N 0 0 199.279 0.889 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1c1nccs1 161842251 344199492 /nfs/dbraw/zinc/19/94/92/344199492.db2.gz MOBDKAMVLRVWNU-SCSAIBSYSA-N 0 0 196.235 0.607 10 0 ACAERN C[C@H](NC#N)C(=O)NC(C)(C)C 161852125 344199516 /nfs/dbraw/zinc/19/95/16/344199516.db2.gz SPBNKHBRKFIXJD-LURJTMIESA-N 0 0 169.228 0.360 10 0 ACAERN O=c1[nH]ccnc1NCC1CCC1 161850198 344199523 /nfs/dbraw/zinc/19/95/23/344199523.db2.gz NVTGFKPVSWXLNP-UHFFFAOYSA-N 0 0 179.223 0.982 10 0 ACAERN CC(C)CNc1ncc[nH]c1=O 161879302 344199725 /nfs/dbraw/zinc/19/97/25/344199725.db2.gz QAZKLOGHRGNNOC-UHFFFAOYSA-N 0 0 167.212 0.838 10 0 ACAERN CC1(C)C[C@@H]1Nc1ncc[nH]c1=O 161893840 344199823 /nfs/dbraw/zinc/19/98/23/344199823.db2.gz 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/nfs/dbraw/zinc/20/05/41/344200541.db2.gz KZACDBLEEJEWCE-UHFFFAOYSA-N 0 0 197.238 0.607 10 0 ACAERN OCC[C@H]1CCN(c2cnccn2)C1 161926917 344200543 /nfs/dbraw/zinc/20/05/43/344200543.db2.gz IGGLJDMHYRUTEP-SECBINFHSA-N 0 0 193.250 0.685 10 0 ACAERN C[C@H]1CCN(c2ncc[nH]c2=O)C1 161903659 344200545 /nfs/dbraw/zinc/20/05/45/344200545.db2.gz KIBBSLICEBUVRP-ZETCQYMHSA-N 0 0 179.223 0.616 10 0 ACAERN CN(C)c1nc(=S)o[nH]1 161934320 344200549 /nfs/dbraw/zinc/20/05/49/344200549.db2.gz GZPMTFPBQAJMPY-UHFFFAOYSA-N 0 0 145.187 0.424 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1ncc[nH]c1=O 161906021 344200553 /nfs/dbraw/zinc/20/05/53/344200553.db2.gz FVPSHFNDWLPJJV-RITPCOANSA-N 0 0 165.196 0.590 10 0 ACAERN CN(C)c1noc(C2(N)CCC2)n1 161904952 344200555 /nfs/dbraw/zinc/20/05/55/344200555.db2.gz JZRKDNNJQXUGNY-UHFFFAOYSA-N 0 0 182.227 0.474 10 0 ACAERN O=c1[nH]ccnc1NC1CCC1 161909898 344200580 /nfs/dbraw/zinc/20/05/80/344200580.db2.gz DVNCTHLDBDLMLR-UHFFFAOYSA-N 0 0 165.196 0.734 10 0 ACAERN OCC[C@@H]1CCN(c2cnccn2)C1 161927052 344200589 /nfs/dbraw/zinc/20/05/89/344200589.db2.gz IGGLJDMHYRUTEP-VIFPVBQESA-N 0 0 193.250 0.685 10 0 ACAERN C[C@H](CO)CNc1cnn(C)c1 161904027 344200601 /nfs/dbraw/zinc/20/06/01/344200601.db2.gz ABJYJPRSJWUWAP-ZETCQYMHSA-N 0 0 169.228 0.460 10 0 ACAERN C[C@H]1C[C@@H]1Nc1ncc[nH]c1=O 161906161 344200610 /nfs/dbraw/zinc/20/06/10/344200610.db2.gz FVPSHFNDWLPJJV-WDSKDSINSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@@H]1CN(c2ncc[nH]c2=O)C[C@@H]1C 161934894 344200885 /nfs/dbraw/zinc/20/08/85/344200885.db2.gz RETIXVLXZIFARP-OCAPTIKFSA-N 0 0 193.250 0.862 10 0 ACAERN C[C@@H](CO)CC(N)=S 161946798 344200932 /nfs/dbraw/zinc/20/09/32/344200932.db2.gz GWWYSGLGACPNHP-SCSAIBSYSA-N 0 0 133.216 0.291 10 0 ACAERN CC(=O)Cc1nc(N(C)C)no1 161935059 344200978 /nfs/dbraw/zinc/20/09/78/344200978.db2.gz APGDPZPQALNFTP-UHFFFAOYSA-N 0 0 169.184 0.267 10 0 ACAERN CC(=O)c1nc(N(C)C)no1 161937989 344201034 /nfs/dbraw/zinc/20/10/34/344201034.db2.gz LEWNGHIUJUEEPV-UHFFFAOYSA-N 0 0 155.157 0.338 10 0 ACAERN C[C@@H]1CN(c2ncc[nH]c2=O)C[C@H]1C 161935136 344201041 /nfs/dbraw/zinc/20/10/41/344201041.db2.gz RETIXVLXZIFARP-HTQZYQBOSA-N 0 0 193.250 0.862 10 0 ACAERN O=c1[nH]ccnc1NCC(F)F 161975605 344201498 /nfs/dbraw/zinc/20/14/98/344201498.db2.gz ZEWXGSNLEYAKPB-UHFFFAOYSA-N 0 0 175.138 0.447 10 0 ACAERN C[C@H]1C[C@H](c2nc(N)n[nH]2)CO1 161993588 344201544 /nfs/dbraw/zinc/20/15/44/344201544.db2.gz NUVGJMCFDRUJBC-WHFBIAKZSA-N 0 0 168.200 0.279 10 0 ACAERN C[C@@H]1C[C@H](c2nc(N)n[nH]2)CO1 161993469 344201607 /nfs/dbraw/zinc/20/16/07/344201607.db2.gz NUVGJMCFDRUJBC-UHNVWZDZSA-N 0 0 168.200 0.279 10 0 ACAERN C[C@@H]1C[C@@H](c2nc(N)n[nH]2)CO1 161993702 344201616 /nfs/dbraw/zinc/20/16/16/344201616.db2.gz NUVGJMCFDRUJBC-RFZPGFLSSA-N 0 0 168.200 0.279 10 0 ACAERN C[C@H]1C[C@@H](c2nc(N)n[nH]2)CO1 161993793 344201647 /nfs/dbraw/zinc/20/16/47/344201647.db2.gz NUVGJMCFDRUJBC-CRCLSJGQSA-N 0 0 168.200 0.279 10 0 ACAERN C[C@@H]1C[C@H](c2nc(N)n(C)n2)CO1 161996397 344201963 /nfs/dbraw/zinc/20/19/63/344201963.db2.gz AGWSVBAIXUUZMM-RITPCOANSA-N 0 0 182.227 0.290 10 0 ACAERN C[C@H]1C[C@H](c2nc(N)n(C)n2)CO1 161996549 344201973 /nfs/dbraw/zinc/20/19/73/344201973.db2.gz AGWSVBAIXUUZMM-WDSKDSINSA-N 0 0 182.227 0.290 10 0 ACAERN C[C@H]1C[C@H](c2nnc(N)o2)CO1 161997083 344202006 /nfs/dbraw/zinc/20/20/06/344202006.db2.gz UGDHKDNUDLEKFG-WHFBIAKZSA-N 0 0 169.184 0.544 10 0 ACAERN CNc1nnc([C@H]2CO[C@@H](C)C2)n1C 161995227 344202140 /nfs/dbraw/zinc/20/21/40/344202140.db2.gz PNTRFYOEDMNDEC-NKWVEPMBSA-N 0 0 196.254 0.749 10 0 ACAERN C[C@@H]1C[C@@H](c2nc(N)n(C)n2)CO1 161996666 344202178 /nfs/dbraw/zinc/20/21/78/344202178.db2.gz AGWSVBAIXUUZMM-PHDIDXHHSA-N 0 0 182.227 0.290 10 0 ACAERN CNc1nnc([C@H]2CO[C@H](C)C2)n1C 161995103 344202185 /nfs/dbraw/zinc/20/21/85/344202185.db2.gz PNTRFYOEDMNDEC-RNFRBKRXSA-N 0 0 196.254 0.749 10 0 ACAERN C[C@H]1C[C@@H](c2nc(N)n(C)n2)CO1 161996805 344202204 /nfs/dbraw/zinc/20/22/04/344202204.db2.gz AGWSVBAIXUUZMM-NTSWFWBYSA-N 0 0 182.227 0.290 10 0 ACAERN C[C@@H]1C[C@@H](c2nnc(N)o2)CO1 161997220 344202215 /nfs/dbraw/zinc/20/22/15/344202215.db2.gz UGDHKDNUDLEKFG-RFZPGFLSSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@@H]1C[C@H](c2nnc(N)o2)CO1 161996942 344202220 /nfs/dbraw/zinc/20/22/20/344202220.db2.gz UGDHKDNUDLEKFG-UHNVWZDZSA-N 0 0 169.184 0.544 10 0 ACAERN CNc1nnc([C@@H]2CO[C@H](C)C2)n1C 161994857 344202256 /nfs/dbraw/zinc/20/22/56/344202256.db2.gz PNTRFYOEDMNDEC-RQJHMYQMSA-N 0 0 196.254 0.749 10 0 ACAERN C[C@H]1C[C@@H](c2nnc(N)o2)CO1 161997342 344202261 /nfs/dbraw/zinc/20/22/61/344202261.db2.gz UGDHKDNUDLEKFG-CRCLSJGQSA-N 0 0 169.184 0.544 10 0 ACAERN CNc1nnc([C@@H]2CO[C@@H](C)C2)n1C 161994980 344202266 /nfs/dbraw/zinc/20/22/66/344202266.db2.gz PNTRFYOEDMNDEC-BQBZGAKWSA-N 0 0 196.254 0.749 10 0 ACAERN Nc1ccsc1C(=O)OC1COC1 162024990 344202580 /nfs/dbraw/zinc/20/25/80/344202580.db2.gz NXRQHCLJLOWMLM-UHFFFAOYSA-N 0 0 199.231 0.886 10 0 ACAERN CSCCn1cnccc1=O 162032259 344202585 /nfs/dbraw/zinc/20/25/85/344202585.db2.gz YHDDPNFDEQPOAQ-UHFFFAOYSA-N 0 0 170.237 0.606 10 0 ACAERN C[C@H](CO)C[C@H]1CSCC1=O 162019108 344202588 /nfs/dbraw/zinc/20/25/88/344202588.db2.gz MXWRRYCOGIXCLS-BQBZGAKWSA-N 0 0 174.265 0.937 10 0 ACAERN C[C@H](CO)C[C@@H]1CSCC1=O 162018849 344202605 /nfs/dbraw/zinc/20/26/05/344202605.db2.gz MXWRRYCOGIXCLS-NKWVEPMBSA-N 0 0 174.265 0.937 10 0 ACAERN Nc1ccc(C(=O)OC2COC2)cc1 162020212 344202639 /nfs/dbraw/zinc/20/26/39/344202639.db2.gz VREJWJXBWOIHPH-UHFFFAOYSA-N 0 0 193.202 0.824 10 0 ACAERN CCOc1n[nH]c(NC(C)=O)n1 162048341 344202641 /nfs/dbraw/zinc/20/26/41/344202641.db2.gz KOKVIKMCPOCRIA-UHFFFAOYSA-N 0 0 170.172 0.162 10 0 ACAERN C[C@@H](CO)C[C@@H]1CSCC1=O 162018976 344202698 /nfs/dbraw/zinc/20/26/98/344202698.db2.gz MXWRRYCOGIXCLS-RNFRBKRXSA-N 0 0 174.265 0.937 10 0 ACAERN C[C@@H](CO)C[C@H]1CSCC1=O 162019221 344202721 /nfs/dbraw/zinc/20/27/21/344202721.db2.gz MXWRRYCOGIXCLS-RQJHMYQMSA-N 0 0 174.265 0.937 10 0 ACAERN CCC1(NS(N)(=O)=O)CCC1 162037856 344202800 /nfs/dbraw/zinc/20/28/00/344202800.db2.gz OKDABNHTHHHSBK-UHFFFAOYSA-N 0 0 178.257 0.112 10 0 ACAERN O=c1[nH]ccnc1NCC1CC1 162074339 344203085 /nfs/dbraw/zinc/20/30/85/344203085.db2.gz IQYYPSUDKGZCQN-UHFFFAOYSA-N 0 0 165.196 0.592 10 0 ACAERN C[C@@H](CO)CN1CCC[C@@H](C)C1=O 162099208 344203096 /nfs/dbraw/zinc/20/30/96/344203096.db2.gz ZPIGDYFASVOUHP-RKDXNWHRSA-N 0 0 185.267 0.873 10 0 ACAERN OC[C@@H]1CN([C@@H]2C=CCCC2)CCO1 162087053 344203129 /nfs/dbraw/zinc/20/31/29/344203129.db2.gz TWEMLFBOJQAWIC-MNOVXSKESA-N 0 0 197.278 0.788 10 0 ACAERN C[C@@H](Nc1ncc[nH]c1=O)C1CC1 162074723 344203140 /nfs/dbraw/zinc/20/31/40/344203140.db2.gz QMVMSRRBWYHEHM-ZCFIWIBFSA-N 0 0 179.223 0.980 10 0 ACAERN CCOc1n[nH]c(NC(=O)OC)n1 162075099 344203213 /nfs/dbraw/zinc/20/32/13/344203213.db2.gz DGIKGDZHESOHAJ-UHFFFAOYSA-N 0 0 186.171 0.382 10 0 ACAERN CC1(C)CCC[C@H]1NS(N)(=O)=O 162082995 344203227 /nfs/dbraw/zinc/20/32/27/344203227.db2.gz ODICECHGDOFAMD-ZCFIWIBFSA-N 0 0 192.284 0.358 10 0 ACAERN CC1(C)CCC[C@@H]1NS(N)(=O)=O 162082875 344203249 /nfs/dbraw/zinc/20/32/49/344203249.db2.gz ODICECHGDOFAMD-LURJTMIESA-N 0 0 192.284 0.358 10 0 ACAERN CCNc1nc(N)c2[nH]cnc2n1 162091272 344203260 /nfs/dbraw/zinc/20/32/60/344203260.db2.gz SORKZLIRBVWNOB-UHFFFAOYSA-N 0 0 178.199 0.367 10 0 ACAERN C[C@H](CO)CN1CCC[C@@H](C)C1=O 162099415 344203287 /nfs/dbraw/zinc/20/32/87/344203287.db2.gz ZPIGDYFASVOUHP-DTWKUNHWSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@@H](CO)Cn1ccccc1=O 162078633 344203306 /nfs/dbraw/zinc/20/33/06/344203306.db2.gz UBGOMIBJQVGSIX-MRVPVSSYSA-N 0 0 167.208 0.477 10 0 ACAERN C[C@H](CO)CN1CCC[C@H](C)C1=O 162099540 344203313 /nfs/dbraw/zinc/20/33/13/344203313.db2.gz ZPIGDYFASVOUHP-IUCAKERBSA-N 0 0 185.267 0.873 10 0 ACAERN C[C@H](Nc1ncc[nH]c1=O)C1CC1 162074604 344203344 /nfs/dbraw/zinc/20/33/44/344203344.db2.gz QMVMSRRBWYHEHM-LURJTMIESA-N 0 0 179.223 0.980 10 0 ACAERN C[C@H](CO)Cn1ccccc1=O 162078555 344203358 /nfs/dbraw/zinc/20/33/58/344203358.db2.gz UBGOMIBJQVGSIX-QMMMGPOBSA-N 0 0 167.208 0.477 10 0 ACAERN CC[C@H](C)Nc1ncc[nH]c1=O 162072885 344203420 /nfs/dbraw/zinc/20/34/20/344203420.db2.gz OWQJJMSMUHUKRV-LURJTMIESA-N 0 0 167.212 0.980 10 0 ACAERN CC[C@@H](C)Nc1ncc[nH]c1=O 162072786 344203430 /nfs/dbraw/zinc/20/34/30/344203430.db2.gz OWQJJMSMUHUKRV-ZCFIWIBFSA-N 0 0 167.212 0.980 10 0 ACAERN C[C@H]1CCCN(C[C@@H](C)CO)C1=O 162099312 344203447 /nfs/dbraw/zinc/20/34/47/344203447.db2.gz ZPIGDYFASVOUHP-BDAKNGLRSA-N 0 0 185.267 0.873 10 0 ACAERN OC[C@@H]1CN([C@H]2C=CCCC2)CCO1 162086958 344203452 /nfs/dbraw/zinc/20/34/52/344203452.db2.gz TWEMLFBOJQAWIC-QWRGUYRKSA-N 0 0 197.278 0.788 10 0 ACAERN C[C@H]1C[C@@H](C2N=NC(=S)N2)CO1 162149982 344203667 /nfs/dbraw/zinc/20/36/67/344203667.db2.gz LRJZSAOCDJHPTG-CRCLSJGQSA-N 0 0 185.252 0.986 10 0 ACAERN Cn1nncc1C(=O)[C@@H]1CCSC1 162114729 344203712 /nfs/dbraw/zinc/20/37/12/344203712.db2.gz VFZKNJFHBZWVEU-ZCFIWIBFSA-N 0 0 197.263 0.751 10 0 ACAERN C[C@@H]1C[C@H](C2N=NC(=S)N2C)CO1 162153695 344203839 /nfs/dbraw/zinc/20/38/39/344203839.db2.gz FHSIYLCMDXDJFE-RITPCOANSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@@H]1C[C@H](C2N=NC(=S)N2)CO1 162149578 344203848 /nfs/dbraw/zinc/20/38/48/344203848.db2.gz LRJZSAOCDJHPTG-UHNVWZDZSA-N 0 0 185.252 0.986 10 0 ACAERN C=Cc1nc(N2CCOCC2)no1 162150293 344203862 /nfs/dbraw/zinc/20/38/62/344203862.db2.gz MEPJRXBQDSAAMI-UHFFFAOYSA-N 0 0 181.195 0.549 10 0 ACAERN Cn1nncc1C(=O)[C@H]1CCSC1 162114862 344203972 /nfs/dbraw/zinc/20/39/72/344203972.db2.gz VFZKNJFHBZWVEU-LURJTMIESA-N 0 0 197.263 0.751 10 0 ACAERN C[C@H]1C[C@H](C2N=NC(=S)N2)CO1 162149705 344203981 /nfs/dbraw/zinc/20/39/81/344203981.db2.gz LRJZSAOCDJHPTG-WHFBIAKZSA-N 0 0 185.252 0.986 10 0 ACAERN C[C@@H]1C[C@@H](C2N=NC(=S)N2)CO1 162149843 344204049 /nfs/dbraw/zinc/20/40/49/344204049.db2.gz LRJZSAOCDJHPTG-RFZPGFLSSA-N 0 0 185.252 0.986 10 0 ACAERN C[C@H]1C[C@H](C(=O)NC2(CO)CC2)CO1 162224496 344205272 /nfs/dbraw/zinc/20/52/72/344205272.db2.gz BEIOKTHVAMEFLZ-YUMQZZPRSA-N 0 0 199.250 0.053 10 0 ACAERN C[C@H]1C[C@@H](C(=O)N2CCCO2)CO1 162177052 344204234 /nfs/dbraw/zinc/20/42/34/344204234.db2.gz SOUAOULCLZHPQF-JGVFFNPUSA-N 0 0 185.223 0.575 10 0 ACAERN C[C@@H]1C[C@@H](C2N=NC(=S)N2C)CO1 162153946 344204268 /nfs/dbraw/zinc/20/42/68/344204268.db2.gz FHSIYLCMDXDJFE-PHDIDXHHSA-N 0 0 199.279 0.996 10 0 ACAERN CCNC(=O)N1CC[C@@H](CCO)C1 162164422 344204353 /nfs/dbraw/zinc/20/43/53/344204353.db2.gz XEVWOBGPDANXFW-QMMMGPOBSA-N 0 0 186.255 0.420 10 0 ACAERN C[C@H]1C[C@@H](c2nn(C)c(=S)[nH]2)CO1 162154612 344204374 /nfs/dbraw/zinc/20/43/74/344204374.db2.gz UXVWIICJFIMCFW-NTSWFWBYSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@@H]1C[C@H](C(=O)N2CCCO2)CO1 162176722 344204383 /nfs/dbraw/zinc/20/43/83/344204383.db2.gz SOUAOULCLZHPQF-SFYZADRCSA-N 0 0 185.223 0.575 10 0 ACAERN CN(C)C(=O)N1CC[C@H](CCO)C1 162165969 344204401 /nfs/dbraw/zinc/20/44/01/344204401.db2.gz IAKWYDIDSKQHLE-MRVPVSSYSA-N 0 0 186.255 0.372 10 0 ACAERN C[C@H]1C[C@H](C2N=NC(=S)N2C)CO1 162153815 344204428 /nfs/dbraw/zinc/20/44/28/344204428.db2.gz FHSIYLCMDXDJFE-WDSKDSINSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@@H]1C[C@H](c2nn(C)c(=S)[nH]2)CO1 162154238 344204448 /nfs/dbraw/zinc/20/44/48/344204448.db2.gz UXVWIICJFIMCFW-RITPCOANSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@@H]1C[C@@H](c2nn(C)c(=S)[nH]2)CO1 162154496 344204488 /nfs/dbraw/zinc/20/44/88/344204488.db2.gz UXVWIICJFIMCFW-PHDIDXHHSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@H]1C[C@@H](C2N=NC(=S)N2C)CO1 162154092 344204515 /nfs/dbraw/zinc/20/45/15/344204515.db2.gz FHSIYLCMDXDJFE-NTSWFWBYSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@H]1C[C@H](c2nn(C)c(=S)[nH]2)CO1 162154371 344204523 /nfs/dbraw/zinc/20/45/23/344204523.db2.gz UXVWIICJFIMCFW-WDSKDSINSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)N2CCCO2)CO1 162176951 344204533 /nfs/dbraw/zinc/20/45/33/344204533.db2.gz SOUAOULCLZHPQF-HTQZYQBOSA-N 0 0 185.223 0.575 10 0 ACAERN NCc1nc(N2CCCC2)no1 162203997 344204758 /nfs/dbraw/zinc/20/47/58/344204758.db2.gz NYUDMERJBYHDFQ-UHFFFAOYSA-N 0 0 168.200 0.129 10 0 ACAERN O=c1[nH]ccnc1NC1CC=CC1 162201937 344204819 /nfs/dbraw/zinc/20/48/19/344204819.db2.gz QPVRRBBDWRLTRX-UHFFFAOYSA-N 0 0 177.207 0.900 10 0 ACAERN C[C@H](N)c1nc(N2CCCC2)no1 162205165 344205286 /nfs/dbraw/zinc/20/52/86/344205286.db2.gz KLLKFJJEGVJMMC-LURJTMIESA-N 0 0 182.227 0.690 10 0 ACAERN C[C@H]1C[C@@H](C(=O)NC2(CO)CC2)CO1 162224729 344205304 /nfs/dbraw/zinc/20/53/04/344205304.db2.gz BEIOKTHVAMEFLZ-JGVFFNPUSA-N 0 0 199.250 0.053 10 0 ACAERN C[C@@H](N)c1nc(N2CCCC2)no1 162205259 344205317 /nfs/dbraw/zinc/20/53/17/344205317.db2.gz KLLKFJJEGVJMMC-ZCFIWIBFSA-N 0 0 182.227 0.690 10 0 ACAERN CCN(C)c1noc(C2(N)CCC2)n1 162250156 344205418 /nfs/dbraw/zinc/20/54/18/344205418.db2.gz BMWLHAGGRUBJKZ-UHFFFAOYSA-N 0 0 196.254 0.864 10 0 ACAERN CCN(C)c1noc(N)n1 162251331 344205431 /nfs/dbraw/zinc/20/54/31/344205431.db2.gz OGFGCFHHWRYVHQ-UHFFFAOYSA-N 0 0 142.162 0.108 10 0 ACAERN NCc1nc(N2CCCCC2)no1 162215977 344205461 /nfs/dbraw/zinc/20/54/61/344205461.db2.gz UYQXVGVUZTYJSC-UHFFFAOYSA-N 0 0 182.227 0.519 10 0 ACAERN CCN(C)c1nc(=S)o[nH]1 162277300 344205708 /nfs/dbraw/zinc/20/57/08/344205708.db2.gz DQQVGMCTAAROSS-UHFFFAOYSA-N 0 0 159.214 0.814 10 0 ACAERN S=c1nc(N2CCCC2)[nH]o1 162276579 344205716 /nfs/dbraw/zinc/20/57/16/344205716.db2.gz HGJCVVKIWPREBN-UHFFFAOYSA-N 0 0 171.225 0.959 10 0 ACAERN O=Cc1nc(N2CCCCC2)no1 162283937 344205752 /nfs/dbraw/zinc/20/57/52/344205752.db2.gz QHEYZKMXQWYXRU-UHFFFAOYSA-N 0 0 181.195 0.872 10 0 ACAERN O=Cc1nc(N2CCCC2)no1 162283144 344205768 /nfs/dbraw/zinc/20/57/68/344205768.db2.gz GIPQNLJIUXIOQP-UHFFFAOYSA-N 0 0 167.168 0.482 10 0 ACAERN OCc1nc(N2CCCC2)no1 162298473 344205796 /nfs/dbraw/zinc/20/57/96/344205796.db2.gz CLTNFRKYWXMIOZ-UHFFFAOYSA-N 0 0 169.184 0.162 10 0 ACAERN Cc1cnc([C@H](C)O)cn1 162268035 344205846 /nfs/dbraw/zinc/20/58/46/344205846.db2.gz OYAWRZIOBPWECR-LURJTMIESA-N 0 0 138.170 0.838 10 0 ACAERN CCN(C)c1noc(C=O)n1 162289465 344205891 /nfs/dbraw/zinc/20/58/91/344205891.db2.gz YGKZKASYAGQZHQ-UHFFFAOYSA-N 0 0 155.157 0.338 10 0 ACAERN CC(=O)c1nc(N2CCCC2)no1 162282991 344205900 /nfs/dbraw/zinc/20/59/00/344205900.db2.gz VJTPUOYSVUGTLV-UHFFFAOYSA-N 0 0 181.195 0.872 10 0 ACAERN S=c1nc(N2CCOCC2)[nH]o1 162276851 344205904 /nfs/dbraw/zinc/20/59/04/344205904.db2.gz KNJLMEBMAUCQIL-UHFFFAOYSA-N 0 0 187.224 0.195 10 0 ACAERN Cc1cnc([C@@H](C)O)cn1 162267932 344205988 /nfs/dbraw/zinc/20/59/88/344205988.db2.gz OYAWRZIOBPWECR-ZCFIWIBFSA-N 0 0 138.170 0.838 10 0 ACAERN C[C@H]1C[C@H](c2nc(CN)no2)CO1 162346887 344206228 /nfs/dbraw/zinc/20/62/28/344206228.db2.gz CNVFHRHDXOETHT-WDSKDSINSA-N 0 0 183.211 0.421 10 0 ACAERN C[C@H]1C[C@@H](c2nc(CN)no2)CO1 162347107 344206256 /nfs/dbraw/zinc/20/62/56/344206256.db2.gz CNVFHRHDXOETHT-NTSWFWBYSA-N 0 0 183.211 0.421 10 0 ACAERN C[C@@H]1C[C@@H](c2nc(CN)no2)CO1 162346994 344206419 /nfs/dbraw/zinc/20/64/19/344206419.db2.gz CNVFHRHDXOETHT-PHDIDXHHSA-N 0 0 183.211 0.421 10 0 ACAERN C[C@@H]1C[C@H](c2nc(CN)no2)CO1 162346795 344206500 /nfs/dbraw/zinc/20/65/00/344206500.db2.gz CNVFHRHDXOETHT-RITPCOANSA-N 0 0 183.211 0.421 10 0 ACAERN C[C@@H](CO)Sc1ccc(N)c(N)n1 162359148 344206792 /nfs/dbraw/zinc/20/67/92/344206792.db2.gz GCZORBDERFWYMD-YFKPBYRVSA-N 0 0 199.279 0.719 10 0 ACAERN C[C@H]1C[C@H](c2nc(N)no2)CO1 162355299 344206896 /nfs/dbraw/zinc/20/68/96/344206896.db2.gz UXWSZHPAHPTGAO-WHFBIAKZSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@@H]1C[C@H](c2nc(N)no2)CO1 162355174 344206908 /nfs/dbraw/zinc/20/69/08/344206908.db2.gz UXWSZHPAHPTGAO-UHNVWZDZSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@H](CO)Sc1ccc(N)c(N)n1 162359274 344207026 /nfs/dbraw/zinc/20/70/26/344207026.db2.gz GCZORBDERFWYMD-RXMQYKEDSA-N 0 0 199.279 0.719 10 0 ACAERN C[C@H]1C[C@@H](c2nc(N)no2)CO1 162355572 344207030 /nfs/dbraw/zinc/20/70/30/344207030.db2.gz UXWSZHPAHPTGAO-CRCLSJGQSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@@H]1C[C@@H](c2nc(N)no2)CO1 162355450 344207075 /nfs/dbraw/zinc/20/70/75/344207075.db2.gz UXWSZHPAHPTGAO-RFZPGFLSSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@H]1C[C@H](c2nncn2C)CO1 162385383 344207375 /nfs/dbraw/zinc/20/73/75/344207375.db2.gz GUYIOCJLHGUDQW-BQBZGAKWSA-N 0 0 167.212 0.708 10 0 ACAERN C[C@@H]1C[C@H](c2nncn2C)CO1 162385292 344207449 /nfs/dbraw/zinc/20/74/49/344207449.db2.gz GUYIOCJLHGUDQW-RQJHMYQMSA-N 0 0 167.212 0.708 10 0 ACAERN CCNC(=O)COc1cccnc1 162375948 344207538 /nfs/dbraw/zinc/20/75/38/344207538.db2.gz DQNFPSCFBIOION-UHFFFAOYSA-N 0 0 180.207 0.597 10 0 ACAERN CNC(=O)[C@@H](C)Oc1cccnc1 162408240 344207632 /nfs/dbraw/zinc/20/76/32/344207632.db2.gz HZAJQHNJWIYPHJ-SSDOTTSWSA-N 0 0 180.207 0.595 10 0 ACAERN C[C@@H]1C[C@@H](c2nncn2C)CO1 162385475 344207635 /nfs/dbraw/zinc/20/76/35/344207635.db2.gz GUYIOCJLHGUDQW-RNFRBKRXSA-N 0 0 167.212 0.708 10 0 ACAERN CCN(C)C(=O)COc1cccnc1 162381097 344207679 /nfs/dbraw/zinc/20/76/79/344207679.db2.gz BMTPPABDJWMPOP-UHFFFAOYSA-N 0 0 194.234 0.939 10 0 ACAERN Cc1ccc(C2=NO[C@H](CO)C2)cn1 162424649 344207910 /nfs/dbraw/zinc/20/79/10/344207910.db2.gz AQHJZEJVEAIQBI-VIFPVBQESA-N 0 0 192.218 0.875 10 0 ACAERN CCCNc1nc[nH]c(=O)c1OC 162420617 344207971 /nfs/dbraw/zinc/20/79/71/344207971.db2.gz SXUFQOGEOBTPAS-UHFFFAOYSA-N 0 0 183.211 0.600 10 0 ACAERN CCNc1nc[nH]c(=O)c1OC 162420437 344207981 /nfs/dbraw/zinc/20/79/81/344207981.db2.gz GXEJRVOVWMPILT-UHFFFAOYSA-N 0 0 169.184 0.210 10 0 ACAERN CC(C)OCC(=O)NCC[C@@H](C)O 162425769 344207997 /nfs/dbraw/zinc/20/79/97/344207997.db2.gz VFCBMAPIJSLUOO-MRVPVSSYSA-N 0 0 189.255 0.299 10 0 ACAERN CC(=O)N1CC[C@H](CCO)C1 162413515 344208052 /nfs/dbraw/zinc/20/80/52/344208052.db2.gz HKUGBFXADHDSFE-MRVPVSSYSA-N 0 0 157.213 0.237 10 0 ACAERN O=C(N1CC[C@@H](CO)C1)n1ccnc1 162452286 344208376 /nfs/dbraw/zinc/20/83/76/344208376.db2.gz KGWSPMDGACVMEE-MRVPVSSYSA-N 0 0 195.222 0.165 10 0 ACAERN Cc1ccc([C@@H]2CC(=O)N2)cn1 162432091 344208384 /nfs/dbraw/zinc/20/83/84/344208384.db2.gz GIMKKSPVRDGYLV-QMMMGPOBSA-N 0 0 162.192 0.951 10 0 ACAERN O=C(N1CC[C@H](CO)C1)n1ccnc1 162452177 344208419 /nfs/dbraw/zinc/20/84/19/344208419.db2.gz KGWSPMDGACVMEE-QMMMGPOBSA-N 0 0 195.222 0.165 10 0 ACAERN Cc1ccc([C@H]2CC(=O)N2)cn1 162432231 344208588 /nfs/dbraw/zinc/20/85/88/344208588.db2.gz GIMKKSPVRDGYLV-MRVPVSSYSA-N 0 0 162.192 0.951 10 0 ACAERN C[C@@]1(C(N)=O)CCCS1 162508497 344208909 /nfs/dbraw/zinc/20/89/09/344208909.db2.gz ITQLWBRYZMTRHJ-LURJTMIESA-N 0 0 145.227 0.757 10 0 ACAERN C[C@]1(C(N)=O)CCCS1 162508382 344209184 /nfs/dbraw/zinc/20/91/84/344209184.db2.gz ITQLWBRYZMTRHJ-ZCFIWIBFSA-N 0 0 145.227 0.757 10 0 ACAERN C[C@@H](O)c1c[nH]c(=O)s1 162522079 344209374 /nfs/dbraw/zinc/20/93/74/344209374.db2.gz IGRIIGJFHWGNES-GSVOUGTGSA-N 0 0 145.183 0.902 10 0 ACAERN O=c1[nH]c(CO)cs1 162522654 344209427 /nfs/dbraw/zinc/20/94/27/344209427.db2.gz REKLNNXXSWPQTP-UHFFFAOYSA-N 0 0 131.156 0.341 10 0 ACAERN C[C@@]1(CNN)CCCS1 162523169 344209450 /nfs/dbraw/zinc/20/94/50/344209450.db2.gz ANEZWKOSIXGVKA-LURJTMIESA-N 0 0 146.259 0.735 10 0 ACAERN C[C@H](O)c1c[nH]c(=O)s1 162521970 344209529 /nfs/dbraw/zinc/20/95/29/344209529.db2.gz IGRIIGJFHWGNES-VKHMYHEASA-N 0 0 145.183 0.902 10 0 ACAERN C[C@]1(CNN)CCCS1 162523065 344209538 /nfs/dbraw/zinc/20/95/38/344209538.db2.gz ANEZWKOSIXGVKA-ZCFIWIBFSA-N 0 0 146.259 0.735 10 0 ACAERN OCCc1noc([C@@H]2CCCCN2)n1 162594228 344210213 /nfs/dbraw/zinc/21/02/13/344210213.db2.gz KBUPZIYWVXJZOE-ZETCQYMHSA-N 0 0 197.238 0.419 10 0 ACAERN C[C@]1(C(=O)NCCO)CCCS1 162592022 344210232 /nfs/dbraw/zinc/21/02/32/344210232.db2.gz AAMMPHNEBMVHQH-MRVPVSSYSA-N 0 0 189.280 0.381 10 0 ACAERN C[C@@H](O)c1cn(CC(F)F)nn1 162586408 344210282 /nfs/dbraw/zinc/21/02/82/344210282.db2.gz BSIYPUMYQJMGFD-SCSAIBSYSA-N 0 0 177.154 0.597 10 0 ACAERN C[C@H](O)c1cn(CC(F)F)nn1 162586294 344210337 /nfs/dbraw/zinc/21/03/37/344210337.db2.gz BSIYPUMYQJMGFD-BYPYZUCNSA-N 0 0 177.154 0.597 10 0 ACAERN Cc1c[nH]c(=O)n1[C@H]1CCOC1 162582987 344210399 /nfs/dbraw/zinc/21/03/99/344210399.db2.gz NERQSWMJTRUDPO-ZETCQYMHSA-N 0 0 168.196 0.446 10 0 ACAERN Cc1cn([C@@H]2CCOC2)c(=O)[nH]1 162583359 344210401 /nfs/dbraw/zinc/21/04/01/344210401.db2.gz MUYAWGNDQDNLDI-SSDOTTSWSA-N 0 0 168.196 0.446 10 0 ACAERN C[C@@]1(C(=O)NC(N)=O)CCCS1 162606808 344210728 /nfs/dbraw/zinc/21/07/28/344210728.db2.gz JFOAHHSLQCVQKU-ZETCQYMHSA-N 0 0 188.252 0.467 10 0 ACAERN C[C@]1(C(=O)NC(N)=O)CCCS1 162606684 344210863 /nfs/dbraw/zinc/21/08/63/344210863.db2.gz JFOAHHSLQCVQKU-SSDOTTSWSA-N 0 0 188.252 0.467 10 0 ACAERN COc1ccc([C@H]2CNC(=O)C2)cn1 162621229 344211170 /nfs/dbraw/zinc/21/11/70/344211170.db2.gz QYMQBVMBHMSHEB-MRVPVSSYSA-N 0 0 192.218 0.694 10 0 ACAERN C[C@@](O)(Cc1ccc(F)cc1)C(N)=O 162643168 344211731 /nfs/dbraw/zinc/21/17/31/344211731.db2.gz JSESIHAGSNBZCI-SNVBAGLBSA-N 0 0 197.209 0.605 10 0 ACAERN OCC1(Nc2cccnn2)CC1 162668190 344211760 /nfs/dbraw/zinc/21/17/60/344211760.db2.gz ZNZLZIGZEGJRBF-UHFFFAOYSA-N 0 0 165.196 0.413 10 0 ACAERN C[C@H](NC#N)C(=O)N1CCCCC1 162724224 344212677 /nfs/dbraw/zinc/21/26/77/344212677.db2.gz QNYAHRLCMKPUOA-QMMMGPOBSA-N 0 0 181.239 0.458 10 0 ACAERN CCc1c[nH]c(=O)n1[C@@H]1CCOC1 162720174 344212709 /nfs/dbraw/zinc/21/27/09/344212709.db2.gz AKDZWVBOKWQHSI-MRVPVSSYSA-N 0 0 182.223 0.700 10 0 ACAERN C[C@H](NC#N)C(=O)N1CCCC1 162717294 344212727 /nfs/dbraw/zinc/21/27/27/344212727.db2.gz MNZOMVKJPSWALT-ZETCQYMHSA-N 0 0 167.212 0.068 10 0 ACAERN C[C@@H](NC#N)C(=O)N1CCCC1 162717413 344212774 /nfs/dbraw/zinc/21/27/74/344212774.db2.gz MNZOMVKJPSWALT-SSDOTTSWSA-N 0 0 167.212 0.068 10 0 ACAERN CN(C(N)=O)[C@H]1CCCC[C@@H]1O 162740684 344213198 /nfs/dbraw/zinc/21/31/98/344213198.db2.gz KIYLNBFSRYYNJD-BQBZGAKWSA-N 0 0 172.228 0.300 10 0 ACAERN CN(C(N)=O)[C@H]1CCCC[C@H]1O 162740911 344213205 /nfs/dbraw/zinc/21/32/05/344213205.db2.gz KIYLNBFSRYYNJD-NKWVEPMBSA-N 0 0 172.228 0.300 10 0 ACAERN CN(C(N)=O)[C@@H]1CCCC[C@@H]1O 162740584 344213227 /nfs/dbraw/zinc/21/32/27/344213227.db2.gz KIYLNBFSRYYNJD-RQJHMYQMSA-N 0 0 172.228 0.300 10 0 ACAERN Cc1ccnc2c1NC(=O)C[S@]2=O 162866236 344214921 /nfs/dbraw/zinc/21/49/21/344214921.db2.gz KGVXPRMYGVHJOQ-ZDUSSCGKSA-N 0 0 196.231 0.450 10 0 ACAERN Cc1ccnc2c1NC(=O)C[S@@]2=O 162866114 344214970 /nfs/dbraw/zinc/21/49/70/344214970.db2.gz KGVXPRMYGVHJOQ-CYBMUJFWSA-N 0 0 196.231 0.450 10 0 ACAERN O=C1C[S@](=O)c2ccc(F)cc2N1 162859244 344214971 /nfs/dbraw/zinc/21/49/71/344214971.db2.gz KEPCQLJYDLKPSX-CYBMUJFWSA-N 0 0 199.206 0.885 10 0 ACAERN C[C@@H](NC(=S)NN)C(C)(C)C 162853029 344214982 /nfs/dbraw/zinc/21/49/82/344214982.db2.gz CDPZZWCLIPBUTM-RXMQYKEDSA-N 0 0 175.301 0.759 10 0 ACAERN O=C1C[S@](=O)c2cccc(F)c2N1 162863227 344215019 /nfs/dbraw/zinc/21/50/19/344215019.db2.gz UHKDXBKJBUDWML-CYBMUJFWSA-N 0 0 199.206 0.885 10 0 ACAERN O=C1C[S@](=O)c2cc(F)ccc2N1 162859418 344215036 /nfs/dbraw/zinc/21/50/36/344215036.db2.gz SFYCQNKISCIODL-CYBMUJFWSA-N 0 0 199.206 0.885 10 0 ACAERN O=C1C[S@@](=O)c2cccc(F)c2N1 162863350 344215081 /nfs/dbraw/zinc/21/50/81/344215081.db2.gz UHKDXBKJBUDWML-ZDUSSCGKSA-N 0 0 199.206 0.885 10 0 ACAERN Cc1cnc2c(c1)NC(=O)C[S@@]2=O 162865346 344215085 /nfs/dbraw/zinc/21/50/85/344215085.db2.gz AVQIBYCBDMDGJR-CYBMUJFWSA-N 0 0 196.231 0.450 10 0 ACAERN O=C1C[S@@](=O)c2cc(F)ccc2N1 162859542 344215120 /nfs/dbraw/zinc/21/51/20/344215120.db2.gz SFYCQNKISCIODL-ZDUSSCGKSA-N 0 0 199.206 0.885 10 0 ACAERN O=C1C[S@@](=O)c2ccc(F)cc2N1 162859288 344215151 /nfs/dbraw/zinc/21/51/51/344215151.db2.gz KEPCQLJYDLKPSX-ZDUSSCGKSA-N 0 0 199.206 0.885 10 0 ACAERN O=C1C[S@](=O)c2ccncc2N1 162860703 344215198 /nfs/dbraw/zinc/21/51/98/344215198.db2.gz HHBRRCYTYMDGTG-GFCCVEGCSA-N 0 0 182.204 0.141 10 0 ACAERN O=C1C[S@@](=O)c2ccncc2N1 162860830 344215242 /nfs/dbraw/zinc/21/52/42/344215242.db2.gz HHBRRCYTYMDGTG-LBPRGKRZSA-N 0 0 182.204 0.141 10 0 ACAERN Cc1ccc2c(n1)[S@](=O)CC(=O)N2 162861581 344215268 /nfs/dbraw/zinc/21/52/68/344215268.db2.gz PBSJUMHJAOMAQK-ZDUSSCGKSA-N 0 0 196.231 0.450 10 0 ACAERN Cc1cnc2c(c1)NC(=O)C[S@]2=O 162865462 344215270 /nfs/dbraw/zinc/21/52/70/344215270.db2.gz AVQIBYCBDMDGJR-ZDUSSCGKSA-N 0 0 196.231 0.450 10 0 ACAERN Cc1ccc2c(n1)[S@@](=O)CC(=O)N2 162861463 344215292 /nfs/dbraw/zinc/21/52/92/344215292.db2.gz PBSJUMHJAOMAQK-CYBMUJFWSA-N 0 0 196.231 0.450 10 0 ACAERN O=C1CC[S@](=O)c2ccncc2N1 162876484 344215458 /nfs/dbraw/zinc/21/54/58/344215458.db2.gz CYAYCXLFAGPPSY-CYBMUJFWSA-N 0 0 196.231 0.531 10 0 ACAERN O=C1CC[S@](=O)c2ncccc2N1 162878130 344215502 /nfs/dbraw/zinc/21/55/02/344215502.db2.gz XULZFCXQSLCKTK-CYBMUJFWSA-N 0 0 196.231 0.531 10 0 ACAERN Cc1ccc2c(n1)S(=O)(=O)CCN2 162914029 344215521 /nfs/dbraw/zinc/21/55/21/344215521.db2.gz ZIBAASLJNKTAMD-UHFFFAOYSA-N 0 0 198.247 0.589 10 0 ACAERN [NH3+][C@@H](c1cnns1)C1CCOCC1 162900411 344215579 /nfs/dbraw/zinc/21/55/79/344215579.db2.gz QTVUXTYQLGPZIM-MRVPVSSYSA-N 0 0 199.279 0.965 10 0 ACAERN [NH3+][C@H](c1cnns1)C1CCOCC1 162900533 344215633 /nfs/dbraw/zinc/21/56/33/344215633.db2.gz QTVUXTYQLGPZIM-QMMMGPOBSA-N 0 0 199.279 0.965 10 0 ACAERN O=C1CC[S@@](=O)c2ncccc2N1 162878246 344215771 /nfs/dbraw/zinc/21/57/71/344215771.db2.gz XULZFCXQSLCKTK-ZDUSSCGKSA-N 0 0 196.231 0.531 10 0 ACAERN O=C1CC[S@@](=O)c2ccncc2N1 162876593 344215776 /nfs/dbraw/zinc/21/57/76/344215776.db2.gz CYAYCXLFAGPPSY-ZDUSSCGKSA-N 0 0 196.231 0.531 10 0 ACAERN [NH3+][C@H](c1csnn1)C1CCOCC1 162886466 344215820 /nfs/dbraw/zinc/21/58/20/344215820.db2.gz WOZQZJOKNNVAGX-QMMMGPOBSA-N 0 0 199.279 0.965 10 0 ACAERN [NH3+][C@@H](c1cnsn1)C1CCOCC1 162898629 344215966 /nfs/dbraw/zinc/21/59/66/344215966.db2.gz JWYZISUHHLJISM-MRVPVSSYSA-N 0 0 199.279 0.965 10 0 ACAERN [NH3+][C@@H](c1csnn1)C1CCOCC1 162886332 344216008 /nfs/dbraw/zinc/21/60/08/344216008.db2.gz WOZQZJOKNNVAGX-MRVPVSSYSA-N 0 0 199.279 0.965 10 0 ACAERN [NH3+][C@H](c1cnsn1)C1CCOCC1 162898725 344216013 /nfs/dbraw/zinc/21/60/13/344216013.db2.gz JWYZISUHHLJISM-QMMMGPOBSA-N 0 0 199.279 0.965 10 0 ACAERN C[C@@H](n1nnnc1N)C(C)(C)C 162940451 344216324 /nfs/dbraw/zinc/21/63/24/344216324.db2.gz PRDXPEQUCZMOPF-RXMQYKEDSA-N 0 0 169.232 0.862 10 0 ACAERN C[C@H](CO)Sc1cncc(N)n1 162923907 344216339 /nfs/dbraw/zinc/21/63/39/344216339.db2.gz FGTHZOWNSDETCS-RXMQYKEDSA-N 0 0 185.252 0.532 10 0 ACAERN C[C@H](n1nnnc1N)C(C)(C)C 162940369 344216356 /nfs/dbraw/zinc/21/63/56/344216356.db2.gz PRDXPEQUCZMOPF-YFKPBYRVSA-N 0 0 169.232 0.862 10 0 ACAERN C[C@@H](CO)Sc1cncc(N)n1 162923788 344216436 /nfs/dbraw/zinc/21/64/36/344216436.db2.gz FGTHZOWNSDETCS-YFKPBYRVSA-N 0 0 185.252 0.532 10 0 ACAERN N#CNCc1ccc(O)cc1 162951491 344216367 /nfs/dbraw/zinc/21/63/67/344216367.db2.gz ZKFZVWAWEKOSHH-UHFFFAOYSA-N 0 0 148.165 0.963 10 0 ACAERN C[C@@H](CO)Sc1ccnc(N)n1 162945632 344216428 /nfs/dbraw/zinc/21/64/28/344216428.db2.gz DUBPNBCVXAYWIA-YFKPBYRVSA-N 0 0 185.252 0.532 10 0 ACAERN C[C@H](CO)Sc1ccnc(N)n1 162945731 344216459 /nfs/dbraw/zinc/21/64/59/344216459.db2.gz DUBPNBCVXAYWIA-RXMQYKEDSA-N 0 0 185.252 0.532 10 0 ACAERN C[C@@H](N1CC(=O)NCC1=O)C(C)(C)C 162932251 344216503 /nfs/dbraw/zinc/21/65/03/344216503.db2.gz AYEUPRPYVBDHCY-SSDOTTSWSA-N 0 0 198.266 0.379 10 0 ACAERN Cc1cnc2c(c1)NCCS2(=O)=O 162916748 344216522 /nfs/dbraw/zinc/21/65/22/344216522.db2.gz FZZAAAZESRYIHY-UHFFFAOYSA-N 0 0 198.247 0.589 10 0 ACAERN C[C@@H](N1CC(=O)NC1=O)C(C)(C)C 162941428 344216529 /nfs/dbraw/zinc/21/65/29/344216529.db2.gz WVQJHTZNFIWXCQ-ZCFIWIBFSA-N 0 0 184.239 0.973 10 0 ACAERN Cc1nc(N)cc(S[C@H](C)CO)n1 162927942 344216577 /nfs/dbraw/zinc/21/65/77/344216577.db2.gz PSWLKWFCBIWXTP-RXMQYKEDSA-N 0 0 199.279 0.840 10 0 ACAERN C[C@H](N1CC(=O)NC1=O)C(C)(C)C 162941322 344216641 /nfs/dbraw/zinc/21/66/41/344216641.db2.gz WVQJHTZNFIWXCQ-LURJTMIESA-N 0 0 184.239 0.973 10 0 ACAERN C[C@H](N1CC(=O)NCC1=O)C(C)(C)C 162932121 344216673 /nfs/dbraw/zinc/21/66/73/344216673.db2.gz AYEUPRPYVBDHCY-ZETCQYMHSA-N 0 0 198.266 0.379 10 0 ACAERN Cc1nc(N)cc(S[C@@H](C)CO)n1 162927824 344216710 /nfs/dbraw/zinc/21/67/10/344216710.db2.gz PSWLKWFCBIWXTP-YFKPBYRVSA-N 0 0 199.279 0.840 10 0 ACAERN C[C@H](N1CNCC1=O)C(C)(C)C 162967322 344217071 /nfs/dbraw/zinc/21/70/71/344217071.db2.gz VJFILCOAAWYGGY-ZETCQYMHSA-N 0 0 170.256 0.810 10 0 ACAERN C[C@@H](N1CNCC1=O)C(C)(C)C 162967437 344217157 /nfs/dbraw/zinc/21/71/57/344217157.db2.gz VJFILCOAAWYGGY-SSDOTTSWSA-N 0 0 170.256 0.810 10 0 ACAERN [NH3+]/C(=C/c1cncc(F)c1)C(=O)[O-] 162981106 344217245 /nfs/dbraw/zinc/21/72/45/344217245.db2.gz NFWLTXHYWNXAIG-FARCUNLSSA-N 0 0 182.154 0.605 10 0 ACAERN CCOC(=O)N1CC[C@@H](CCO)C1 162956713 344217253 /nfs/dbraw/zinc/21/72/53/344217253.db2.gz VZPKNZFHEOYRPM-QMMMGPOBSA-N 0 0 187.239 0.847 10 0 ACAERN CCOC(=O)N1CC[C@H](CCO)C1 162956580 344217257 /nfs/dbraw/zinc/21/72/57/344217257.db2.gz VZPKNZFHEOYRPM-MRVPVSSYSA-N 0 0 187.239 0.847 10 0 ACAERN Cc1cncc(/C=C(/[NH3+])C(=O)[O-])c1 162994866 344217584 /nfs/dbraw/zinc/21/75/84/344217584.db2.gz BMCIAVDHGVLWTB-FPYGCLRLSA-N 0 0 178.191 0.774 10 0 ACAERN Cc1cnccc1/C=C(/[NH3+])C(=O)[O-] 162989898 344217600 /nfs/dbraw/zinc/21/76/00/344217600.db2.gz KHDNVAMFWWWBSF-XBXARRHUSA-N 0 0 178.191 0.774 10 0 ACAERN Cn1nccc1[C@H](N)c1csnn1 163010882 344217604 /nfs/dbraw/zinc/21/76/04/344217604.db2.gz ZUZBRVKWDOTFRR-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1cnnc1COc1cccnc1 163008376 344217644 /nfs/dbraw/zinc/21/76/44/344217644.db2.gz DEFNSMAHVOPLMR-UHFFFAOYSA-N 0 0 190.206 0.789 10 0 ACAERN Cn1nccc1[C@@H](N)c1csnn1 163010980 344217648 /nfs/dbraw/zinc/21/76/48/344217648.db2.gz ZUZBRVKWDOTFRR-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cc1ccc(/C=C(/[NH3+])C(=O)[O-])cn1 162985975 344217731 /nfs/dbraw/zinc/21/77/31/344217731.db2.gz MWNLSXBSFZCZSR-XBXARRHUSA-N 0 0 178.191 0.774 10 0 ACAERN [NH3+]/C(=C/Cc1ccncc1)C(=O)[O-] 162989528 344217750 /nfs/dbraw/zinc/21/77/50/344217750.db2.gz IAMDTAJRSSXTIZ-KRXBUXKQSA-N 0 0 178.191 0.551 10 0 ACAERN COc1cc(/C=C(/[NH3+])C(=O)[O-])ccn1 162995147 344217781 /nfs/dbraw/zinc/21/77/81/344217781.db2.gz MXWNFAFTZATIDD-QPJJXVBHSA-N 0 0 194.190 0.474 10 0 ACAERN Cc1ccncc1/C=C(/[NH3+])C(=O)[O-] 162990185 344217832 /nfs/dbraw/zinc/21/78/32/344217832.db2.gz PRNANUAVKXKTCA-XBXARRHUSA-N 0 0 178.191 0.774 10 0 ACAERN [NH3+]/C(=C/c1ccoc1)C(=O)[O-] 162986381 344217863 /nfs/dbraw/zinc/21/78/63/344217863.db2.gz PKFBABSEOJSCHZ-ZZXKWVIFSA-N 0 0 153.137 0.664 10 0 ACAERN C[C@@H]1NC(=O)N(C2CCC2)C1=O 163015533 344218070 /nfs/dbraw/zinc/21/80/70/344218070.db2.gz BMNOUSAVUAQLSP-YFKPBYRVSA-N 0 0 168.196 0.479 10 0 ACAERN CCc1nnc(CO)n1C(C)C 163021176 344218119 /nfs/dbraw/zinc/21/81/19/344218119.db2.gz RSDLAVOSHYSAEP-UHFFFAOYSA-N 0 0 169.228 0.914 10 0 ACAERN C[C@H]1NC(=O)N(C2CCC2)C1=O 163015453 344218184 /nfs/dbraw/zinc/21/81/84/344218184.db2.gz BMNOUSAVUAQLSP-RXMQYKEDSA-N 0 0 168.196 0.479 10 0 ACAERN Cn1cncc1[C@H]([NH3+])[C@H]1CCOC1 163027217 344218198 /nfs/dbraw/zinc/21/81/98/344218198.db2.gz WAYWDKDHRFUCJG-IONNQARKSA-N 0 0 181.239 0.456 10 0 ACAERN O=C1[C@H]2CCCN2C(=O)N1C1CCC1 163015288 344218215 /nfs/dbraw/zinc/21/82/15/344218215.db2.gz VMBXQQHXKHJSQL-MRVPVSSYSA-N 0 0 194.234 0.966 10 0 ACAERN Cn1nccc1[C@@H](N)c1cnsn1 163022789 344218257 /nfs/dbraw/zinc/21/82/57/344218257.db2.gz TUTBNUNHZIMUHB-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1nccc1[C@H](N)c1cnsn1 163022693 344218269 /nfs/dbraw/zinc/21/82/69/344218269.db2.gz TUTBNUNHZIMUHB-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN O=C1[C@@H]2CCCN2C(=O)N1C1CCC1 163015224 344218286 /nfs/dbraw/zinc/21/82/86/344218286.db2.gz VMBXQQHXKHJSQL-QMMMGPOBSA-N 0 0 194.234 0.966 10 0 ACAERN Cn1nccc1[C@@H](N)c1cnns1 163024649 344218292 /nfs/dbraw/zinc/21/82/92/344218292.db2.gz OYHMQGYUWRENRK-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1nccc1[C@H](N)c1cnns1 163024531 344218331 /nfs/dbraw/zinc/21/83/31/344218331.db2.gz OYHMQGYUWRENRK-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1ccc(CC(=O)C2CC2)n1 163013089 344218396 /nfs/dbraw/zinc/21/83/96/344218396.db2.gz HOTIYQAFKGEHFI-UHFFFAOYSA-N 0 0 164.208 0.942 10 0 ACAERN O=C1NC2(CC2)C(=O)N1C1CCC1 163017831 344218414 /nfs/dbraw/zinc/21/84/14/344218414.db2.gz DZDULIXIWHYSAD-UHFFFAOYSA-N 0 0 180.207 0.623 10 0 ACAERN Cn1cncc1[C@@H]([NH3+])[C@H]1CCOC1 163027337 344218415 /nfs/dbraw/zinc/21/84/15/344218415.db2.gz WAYWDKDHRFUCJG-CBAPKCEASA-N 0 0 181.239 0.456 10 0 ACAERN OCCN1CC[C@@H](O)c2ccccc21 163069228 344218579 /nfs/dbraw/zinc/21/85/79/344218579.db2.gz JKLPLRGKOLGOJR-LLVKDONJSA-N 0 0 193.246 0.922 10 0 ACAERN Nc1noc(-c2cccc(N)c2O)n1 163037673 344218646 /nfs/dbraw/zinc/21/86/46/344218646.db2.gz ALPCYVRYVZNMFC-UHFFFAOYSA-N 0 0 192.178 0.607 10 0 ACAERN CCn1c(CO)nnc1C(F)(F)F 163043581 344218688 /nfs/dbraw/zinc/21/86/88/344218688.db2.gz ZERAXAYZCGLLDU-UHFFFAOYSA-N 0 0 195.144 0.809 10 0 ACAERN CN1CC[C@@H](NN2CCCCC2)C1=O 163060024 344218734 /nfs/dbraw/zinc/21/87/34/344218734.db2.gz OXOGKBAPUXXNFC-SECBINFHSA-N 0 0 197.282 0.208 10 0 ACAERN CN1CC[C@H](NN2CCCCC2)C1=O 163059897 344218811 /nfs/dbraw/zinc/21/88/11/344218811.db2.gz OXOGKBAPUXXNFC-VIFPVBQESA-N 0 0 197.282 0.208 10 0 ACAERN NC(=O)CNc1cccc(Cl)c1N 163041824 344218831 /nfs/dbraw/zinc/21/88/31/344218831.db2.gz VMJNANUPAZSBIL-UHFFFAOYSA-N 0 0 199.641 0.819 10 0 ACAERN OCCN1CC[C@H](O)c2ccccc21 163069341 344218842 /nfs/dbraw/zinc/21/88/42/344218842.db2.gz JKLPLRGKOLGOJR-NSHDSACASA-N 0 0 193.246 0.922 10 0 ACAERN Nc1cccc(-c2nc[nH]n2)c1O 163039043 344218893 /nfs/dbraw/zinc/21/88/93/344218893.db2.gz JBXLVILGDJJKRO-UHFFFAOYSA-N 0 0 176.179 0.760 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(C(=O)N(C)C)C1 163092039 344219122 /nfs/dbraw/zinc/21/91/22/344219122.db2.gz POVXGDMMIGWWDS-HTQZYQBOSA-N 0 0 186.255 0.371 10 0 ACAERN Cn1ccnc1[C@H](N)c1cnsn1 163111970 344219242 /nfs/dbraw/zinc/21/92/42/344219242.db2.gz SCRZTDHPAUZLJC-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H](O)[C@H]1CCN(C(=O)N(C)C)C1 163092286 344219260 /nfs/dbraw/zinc/21/92/60/344219260.db2.gz POVXGDMMIGWWDS-SFYZADRCSA-N 0 0 186.255 0.371 10 0 ACAERN C[C@H](O)[C@H]1CCN(C(=O)N(C)C)C1 163092150 344219329 /nfs/dbraw/zinc/21/93/29/344219329.db2.gz POVXGDMMIGWWDS-YUMQZZPRSA-N 0 0 186.255 0.371 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cnsn1 163112080 344219406 /nfs/dbraw/zinc/21/94/06/344219406.db2.gz SCRZTDHPAUZLJC-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN CC(C)=CCS(N)(=O)=O 163183713 344219542 /nfs/dbraw/zinc/21/95/42/344219542.db2.gz GJFGLEXFVJABLY-UHFFFAOYSA-N 0 0 149.215 0.241 10 0 ACAERN Nc1cncc(N2CC=CCC2)n1 163143405 344219592 /nfs/dbraw/zinc/21/95/92/344219592.db2.gz MGPCOCIUJHYPBK-UHFFFAOYSA-N 0 0 176.223 0.825 10 0 ACAERN CSCC(=O)NC(C)(C)CCO 163126603 344219652 /nfs/dbraw/zinc/21/96/52/344219652.db2.gz PFHRFTNFYUQCPO-UHFFFAOYSA-N 0 0 191.296 0.627 10 0 ACAERN CCc1nnc(=O)[nH]c1CC 163180457 344219725 /nfs/dbraw/zinc/21/97/25/344219725.db2.gz BIFIROCYTZYKLH-UHFFFAOYSA-N 0 0 153.185 0.702 10 0 ACAERN NC(=S)c1cc(F)cc(CO)c1 163168722 344219891 /nfs/dbraw/zinc/21/98/91/344219891.db2.gz BNSFXVKFZUCJMS-UHFFFAOYSA-N 0 0 185.223 0.952 10 0 ACAERN C[C@@H](Cn1nnnc1N)C(C)(C)C 163182364 344219911 /nfs/dbraw/zinc/21/99/11/344219911.db2.gz YIDKTVHYJWOMIU-LURJTMIESA-N 0 0 183.259 0.938 10 0 ACAERN CN1CC[C@@H](Oc2cccnc2)C1=O 163195730 344220181 /nfs/dbraw/zinc/22/01/81/344220181.db2.gz HSCIBUVWFDINKC-SECBINFHSA-N 0 0 192.218 0.691 10 0 ACAERN C[C@@H]1CC[C@@H](NS(N)(=O)=O)[C@@H]1C 163214058 344220273 /nfs/dbraw/zinc/22/02/73/344220273.db2.gz KQEMOMCWRYOZLL-FSDSQADBSA-N 0 0 192.284 0.214 10 0 ACAERN C[C@@H]1CC[C@H](NS(N)(=O)=O)[C@@H]1C 163213887 344220369 /nfs/dbraw/zinc/22/03/69/344220369.db2.gz KQEMOMCWRYOZLL-QYNIQEEDSA-N 0 0 192.284 0.214 10 0 ACAERN Cc1nc(-n2ccnc2)cc(=O)[nH]1 163189439 344220409 /nfs/dbraw/zinc/22/04/09/344220409.db2.gz DHLYFGKKLJKCNB-UHFFFAOYSA-N 0 0 176.179 0.676 10 0 ACAERN Cc1nc(-n2ccnc2C)cc(=O)[nH]1 163189563 344220482 /nfs/dbraw/zinc/22/04/82/344220482.db2.gz DIPIFBXBCPFBSZ-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN Cc1nc(-n2cccn2)cc(=O)[nH]1 163189696 344220517 /nfs/dbraw/zinc/22/05/17/344220517.db2.gz HPVODBOLLDKDKV-UHFFFAOYSA-N 0 0 176.179 0.676 10 0 ACAERN CN1CC[C@H](Oc2cccnc2)C1=O 163195598 344220670 /nfs/dbraw/zinc/22/06/70/344220670.db2.gz HSCIBUVWFDINKC-VIFPVBQESA-N 0 0 192.218 0.691 10 0 ACAERN Cc1cc(F)ccc1C[C@@H]([NH3+])C(N)=O 163299410 344221460 /nfs/dbraw/zinc/22/14/60/344221460.db2.gz HKFZHVSKEPVTRX-SECBINFHSA-N 0 0 196.225 0.489 10 0 ACAERN C[C@@H](C(=O)Nc1n[nH]cc1N)C1CC1 163270325 344221556 /nfs/dbraw/zinc/22/15/56/344221556.db2.gz DAGNGOMLTQTWSH-RXMQYKEDSA-N 0 0 194.238 0.977 10 0 ACAERN C[C@H](C(=O)Nc1n[nH]cc1N)C1CC1 163270202 344221607 /nfs/dbraw/zinc/22/16/07/344221607.db2.gz DAGNGOMLTQTWSH-YFKPBYRVSA-N 0 0 194.238 0.977 10 0 ACAERN C[C@@H]([NH2+][C@H]1C[C@H](O)C1(C)C)C(=O)[O-] 163354884 344222492 /nfs/dbraw/zinc/22/24/92/344222492.db2.gz MESIEPLOTKCBEX-VQVTYTSYSA-N 0 0 187.239 0.209 10 0 ACAERN C[C@@H]([NH2+][C@@H]1C[C@H](O)C1(C)C)C(=O)[O-] 163354683 344222577 /nfs/dbraw/zinc/22/25/77/344222577.db2.gz MESIEPLOTKCBEX-QYNIQEEDSA-N 0 0 187.239 0.209 10 0 ACAERN C[C@H]1CN(c2nccc(N)n2)CCO1 163399904 344222879 /nfs/dbraw/zinc/22/28/79/344222879.db2.gz TWNKMCJTWYAFMS-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN Nc1ccnc(NC[C@@H]2CCOC2)n1 163405856 344222891 /nfs/dbraw/zinc/22/28/91/344222891.db2.gz NOOGIPUSJSPIDZ-ZETCQYMHSA-N 0 0 194.238 0.507 10 0 ACAERN CC[C@@H](CO)Nc1nccc(N)n1 163394398 344222904 /nfs/dbraw/zinc/22/29/04/344222904.db2.gz WXGAWKSADOXWBJ-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN C[C@H](c1nc(N)n[nH]1)C1CC1 163409968 344222911 /nfs/dbraw/zinc/22/29/11/344222911.db2.gz OZQCNOPAELEEME-BYPYZUCNSA-N 0 0 152.201 0.900 10 0 ACAERN C[C@@H]1COCCN1c1nccc(N)n1 163402502 344222998 /nfs/dbraw/zinc/22/29/98/344222998.db2.gz GBILNHWNHXUYSE-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@@H](c1nc(N)n[nH]1)C1CC1 163409829 344223005 /nfs/dbraw/zinc/22/30/05/344223005.db2.gz OZQCNOPAELEEME-SCSAIBSYSA-N 0 0 152.201 0.900 10 0 ACAERN C[C@H](c1nnc(N)n1N)C1CC1 163410217 344223028 /nfs/dbraw/zinc/22/30/28/344223028.db2.gz LYVXGBMSLGASOP-BYPYZUCNSA-N 0 0 167.216 0.088 10 0 ACAERN Nc1ccnc(NC[C@H]2CCOC2)n1 163405977 344223043 /nfs/dbraw/zinc/22/30/43/344223043.db2.gz NOOGIPUSJSPIDZ-SSDOTTSWSA-N 0 0 194.238 0.507 10 0 ACAERN C[C@@H]1CN(c2nccc(N)n2)CCO1 163399835 344223057 /nfs/dbraw/zinc/22/30/57/344223057.db2.gz TWNKMCJTWYAFMS-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@H]1COCCN1c1nccc(N)n1 163402612 344223082 /nfs/dbraw/zinc/22/30/82/344223082.db2.gz GBILNHWNHXUYSE-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN Nc1ccnc(NC[C@H](O)C2CC2)n1 163408717 344223109 /nfs/dbraw/zinc/22/31/09/344223109.db2.gz PVMHRAFUIPBHRY-ZETCQYMHSA-N 0 0 194.238 0.242 10 0 ACAERN COC[C@H](C)Nc1nccc(N)n1 163396511 344223131 /nfs/dbraw/zinc/22/31/31/344223131.db2.gz ZYGQWOBZBQKTLY-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN C[C@@H](c1nnc(N)n1N)C1CC1 163410085 344223172 /nfs/dbraw/zinc/22/31/72/344223172.db2.gz LYVXGBMSLGASOP-SCSAIBSYSA-N 0 0 167.216 0.088 10 0 ACAERN CC[C@H](CO)Nc1nccc(N)n1 163394527 344223212 /nfs/dbraw/zinc/22/32/12/344223212.db2.gz WXGAWKSADOXWBJ-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN Nc1ccnc(NC[C@@H](O)C2CC2)n1 163408849 344223237 /nfs/dbraw/zinc/22/32/37/344223237.db2.gz PVMHRAFUIPBHRY-SSDOTTSWSA-N 0 0 194.238 0.242 10 0 ACAERN CCNc1cnccc1C(N)=O 163497834 344224126 /nfs/dbraw/zinc/22/41/26/344224126.db2.gz OCEYQGVYMKRAEE-UHFFFAOYSA-N 0 0 165.196 0.612 10 0 ACAERN C[C@H](O)c1cn([C@@H](C)[C@@H](C)O)nn1 163498077 344224231 /nfs/dbraw/zinc/22/42/31/344224231.db2.gz CELOECQDBSUMSJ-XVMARJQXSA-N 0 0 185.227 0.273 10 0 ACAERN C[C@H](O)c1cn([C@H](C)[C@@H](C)O)nn1 163498275 344224338 /nfs/dbraw/zinc/22/43/38/344224338.db2.gz CELOECQDBSUMSJ-QYNIQEEDSA-N 0 0 185.227 0.273 10 0 ACAERN COC[C@]1(CO)CCOC1 163517660 344224492 /nfs/dbraw/zinc/22/44/92/344224492.db2.gz QYDPPBNXQSXAEF-SSDOTTSWSA-N 0 0 146.186 0.032 10 0 ACAERN O=c1ccc2c(n1CCCO)CCC2 163552656 344224735 /nfs/dbraw/zinc/22/47/35/344224735.db2.gz ADKBUJKMQGZHKW-UHFFFAOYSA-N 0 0 193.246 0.719 10 0 ACAERN COC[C@@]1(CO)CCOC1 163517793 344224790 /nfs/dbraw/zinc/22/47/90/344224790.db2.gz QYDPPBNXQSXAEF-ZETCQYMHSA-N 0 0 146.186 0.032 10 0 ACAERN CNC(=O)C[C@@H](C)OC 163536176 344224814 /nfs/dbraw/zinc/22/48/14/344224814.db2.gz CVIDJGRHAXDXKW-RXMQYKEDSA-N 0 0 131.175 0.157 10 0 ACAERN CCOC(=O)[C@]1(C)NCCS1 163576814 344225003 /nfs/dbraw/zinc/22/50/03/344225003.db2.gz GUTUCYRFQRRGML-SSDOTTSWSA-N 0 0 175.253 0.602 10 0 ACAERN NC(=O)CNc1ncncc1Cl 163574275 344225015 /nfs/dbraw/zinc/22/50/15/344225015.db2.gz NSRSYRUKYRNQEF-UHFFFAOYSA-N 0 0 186.602 0.027 10 0 ACAERN COC[C@@H](C)c1nsc(N)n1 163567490 344225176 /nfs/dbraw/zinc/22/51/76/344225176.db2.gz QDYHEOKKQUGDJH-SCSAIBSYSA-N 0 0 173.241 0.870 10 0 ACAERN COC[C@H](C)c1nsc(N)n1 163567374 344225363 /nfs/dbraw/zinc/22/53/63/344225363.db2.gz QDYHEOKKQUGDJH-BYPYZUCNSA-N 0 0 173.241 0.870 10 0 ACAERN Nc1ccnc(NCC2CC2)n1 163667863 344226193 /nfs/dbraw/zinc/22/61/93/344226193.db2.gz FFAIZVLWZIDBCM-UHFFFAOYSA-N 0 0 164.212 0.881 10 0 ACAERN C[C@@H](C1CC1)C1N=NC(=S)N1N 163701792 344227214 /nfs/dbraw/zinc/22/72/14/344227214.db2.gz YLPGUOWQKKKFOE-BYPYZUCNSA-N 0 0 184.268 0.794 10 0 ACAERN C[C@H](C1CC1)C1N=NC(=S)N1N 163701675 344227543 /nfs/dbraw/zinc/22/75/43/344227543.db2.gz YLPGUOWQKKKFOE-SCSAIBSYSA-N 0 0 184.268 0.794 10 0 ACAERN C[C@@H](C(=O)NC1COC1)C1CC1 163726830 344227730 /nfs/dbraw/zinc/22/77/30/344227730.db2.gz QPTPVDCIBLEEOK-ZCFIWIBFSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@H](C(=O)NC1COC1)C1CC1 163726712 344227871 /nfs/dbraw/zinc/22/78/71/344227871.db2.gz QPTPVDCIBLEEOK-LURJTMIESA-N 0 0 169.224 0.548 10 0 ACAERN Nc1ncn(-c2ncncc2Cl)n1 163714979 344227924 /nfs/dbraw/zinc/22/79/24/344227924.db2.gz VWIHWBBAADZJKI-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN Nc1ccn(-c2ncncc2Cl)n1 163714842 344228029 /nfs/dbraw/zinc/22/80/29/344228029.db2.gz OKSVVGNUDLYECG-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CC1CC(N2CCC(=O)CC2=O)C1 163727494 344228081 /nfs/dbraw/zinc/22/80/81/344228081.db2.gz NTIXOYFADJOJKM-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN Nc1cnn(-c2ncncc2Cl)c1 163714558 344228126 /nfs/dbraw/zinc/22/81/26/344228126.db2.gz UPOWRGVZROCZRY-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN COC[C@@H](C)c1nccc(N)n1 163737966 344228731 /nfs/dbraw/zinc/22/87/31/344228731.db2.gz BXOFEHKLFPTLQX-ZCFIWIBFSA-N 0 0 167.212 0.809 10 0 ACAERN COC[C@H](C)c1nccc(NN)n1 163748491 344228882 /nfs/dbraw/zinc/22/88/82/344228882.db2.gz NSWWPBOKNHYERH-LURJTMIESA-N 0 0 182.227 0.512 10 0 ACAERN CO[C@H](C)C(=O)Nc1ccc(N)cn1 163762205 344228914 /nfs/dbraw/zinc/22/89/14/344228914.db2.gz NSPWMOWIRIQKPR-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)c1ccon1 163763846 344229021 /nfs/dbraw/zinc/22/90/21/344229021.db2.gz GDEIAEJPLMQDTM-LURJTMIESA-N 0 0 198.222 0.564 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)c1ccon1 163763946 344229024 /nfs/dbraw/zinc/22/90/24/344229024.db2.gz GDEIAEJPLMQDTM-ZCFIWIBFSA-N 0 0 198.222 0.564 10 0 ACAERN CO[C@@H](C)C(=O)Nc1ccc(N)cn1 163762109 344229089 /nfs/dbraw/zinc/22/90/89/344229089.db2.gz NSPWMOWIRIQKPR-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN COC[C@@H](C)c1nccc(NN)n1 163748609 344229163 /nfs/dbraw/zinc/22/91/63/344229163.db2.gz NSWWPBOKNHYERH-ZCFIWIBFSA-N 0 0 182.227 0.512 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)c1cn[nH]c1 163766575 344229513 /nfs/dbraw/zinc/22/95/13/344229513.db2.gz NZOHUSBHMLVTQJ-LURJTMIESA-N 0 0 197.238 0.299 10 0 ACAERN CO[C@@H](C)C(=O)Nc1n[nH]c(C)c1N 163771187 344229526 /nfs/dbraw/zinc/22/95/26/344229526.db2.gz JYEFHCDYVLHGHW-YFKPBYRVSA-N 0 0 198.226 0.274 10 0 ACAERN CSCC(=O)NC(C)(C)[C@H](C)O 163777244 344229558 /nfs/dbraw/zinc/22/95/58/344229558.db2.gz WFUKWRWKVGFHIG-LURJTMIESA-N 0 0 191.296 0.625 10 0 ACAERN CO[C@H](C)C(=O)Nc1n[nH]c(C)c1N 163771115 344229565 /nfs/dbraw/zinc/22/95/65/344229565.db2.gz JYEFHCDYVLHGHW-RXMQYKEDSA-N 0 0 198.226 0.274 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)c1cnc[nH]1 163775447 344229683 /nfs/dbraw/zinc/22/96/83/344229683.db2.gz PTUPNTSCHKRDPT-LURJTMIESA-N 0 0 197.238 0.299 10 0 ACAERN CO[C@H](C)C(=O)Nc1ccncc1N 163768684 344229700 /nfs/dbraw/zinc/22/97/00/344229700.db2.gz MGVULXYMTAQJJW-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)c1cnc[nH]1 163775583 344229710 /nfs/dbraw/zinc/22/97/10/344229710.db2.gz PTUPNTSCHKRDPT-ZCFIWIBFSA-N 0 0 197.238 0.299 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)c1cn[nH]c1 163766689 344229775 /nfs/dbraw/zinc/22/97/75/344229775.db2.gz NZOHUSBHMLVTQJ-ZCFIWIBFSA-N 0 0 197.238 0.299 10 0 ACAERN CO[C@@H](C)C(=O)Nc1ccncc1N 163768560 344229856 /nfs/dbraw/zinc/22/98/56/344229856.db2.gz MGVULXYMTAQJJW-LURJTMIESA-N 0 0 195.222 0.637 10 0 ACAERN CSCC(=O)NC(C)(C)[C@@H](C)O 163777375 344229861 /nfs/dbraw/zinc/22/98/61/344229861.db2.gz WFUKWRWKVGFHIG-ZCFIWIBFSA-N 0 0 191.296 0.625 10 0 ACAERN COC[C@@H](C)[C@@H]1CC(=O)N1 163791597 344230124 /nfs/dbraw/zinc/23/01/24/344230124.db2.gz MGDAGSHQQRNXAD-RITPCOANSA-N 0 0 143.186 0.157 10 0 ACAERN C[C@H](C(=O)NC1CC(O)C1)C1CC1 163828514 344230595 /nfs/dbraw/zinc/23/05/95/344230595.db2.gz ILPNALJYXGMVBB-GVWIPJJGSA-N 0 0 183.251 0.672 10 0 ACAERN CO[C@@H](C)c1nnc(N)o1 163824507 344230602 /nfs/dbraw/zinc/23/06/02/344230602.db2.gz BMVDFFMDVDEBIS-VKHMYHEASA-N 0 0 143.146 0.359 10 0 ACAERN COC[C@H](C)[C@@H]1CNC(=O)O1 163822198 344230634 /nfs/dbraw/zinc/23/06/34/344230634.db2.gz HUNGWIQLWLUNQO-WDSKDSINSA-N 0 0 159.185 0.377 10 0 ACAERN COC[C@H](C)[C@H]1CNC(=O)O1 163822425 344230641 /nfs/dbraw/zinc/23/06/41/344230641.db2.gz HUNGWIQLWLUNQO-NTSWFWBYSA-N 0 0 159.185 0.377 10 0 ACAERN COC[C@H](C)[C@@H]1COC(=O)N1 163821238 344230711 /nfs/dbraw/zinc/23/07/11/344230711.db2.gz MTQDATILOOLBSO-WDSKDSINSA-N 0 0 159.185 0.377 10 0 ACAERN CO[C@@H](C)c1nc(N)n[nH]1 163823264 344230735 /nfs/dbraw/zinc/23/07/35/344230735.db2.gz GNUPTQRXZFYCPY-VKHMYHEASA-N 0 0 142.162 0.094 10 0 ACAERN COC[C@@H](C)[C@H]1CNC(=O)O1 163822551 344230761 /nfs/dbraw/zinc/23/07/61/344230761.db2.gz HUNGWIQLWLUNQO-PHDIDXHHSA-N 0 0 159.185 0.377 10 0 ACAERN COC[C@@H](C)[C@H]1COC(=O)N1 163821609 344230795 /nfs/dbraw/zinc/23/07/95/344230795.db2.gz MTQDATILOOLBSO-PHDIDXHHSA-N 0 0 159.185 0.377 10 0 ACAERN CNc1nnc([C@@H](C)OC)n1C 163824108 344230826 /nfs/dbraw/zinc/23/08/26/344230826.db2.gz FLWGRQQFDDUOCJ-RXMQYKEDSA-N 0 0 170.216 0.564 10 0 ACAERN COC[C@H](C)[C@H]1COC(=O)N1 163821493 344230846 /nfs/dbraw/zinc/23/08/46/344230846.db2.gz MTQDATILOOLBSO-NTSWFWBYSA-N 0 0 159.185 0.377 10 0 ACAERN C[C@@H](C(=O)NC1CC(O)C1)C1CC1 163828636 344230874 /nfs/dbraw/zinc/23/08/74/344230874.db2.gz ILPNALJYXGMVBB-KXNKJCORSA-N 0 0 183.251 0.672 10 0 ACAERN CNc1nnc([C@H](C)OC)n1C 163823994 344230884 /nfs/dbraw/zinc/23/08/84/344230884.db2.gz FLWGRQQFDDUOCJ-YFKPBYRVSA-N 0 0 170.216 0.564 10 0 ACAERN COC[C@@H](C)[C@@H]1COC(=O)N1 163821371 344230898 /nfs/dbraw/zinc/23/08/98/344230898.db2.gz MTQDATILOOLBSO-RITPCOANSA-N 0 0 159.185 0.377 10 0 ACAERN CO[C@H](C)c1nnc(N)o1 163824644 344230928 /nfs/dbraw/zinc/23/09/28/344230928.db2.gz BMVDFFMDVDEBIS-GSVOUGTGSA-N 0 0 143.146 0.359 10 0 ACAERN COC[C@@H](C)[C@@H]1CNC(=O)O1 163822319 344230931 /nfs/dbraw/zinc/23/09/31/344230931.db2.gz HUNGWIQLWLUNQO-RITPCOANSA-N 0 0 159.185 0.377 10 0 ACAERN CO[C@H](C)c1nc(N)n[nH]1 163823377 344230940 /nfs/dbraw/zinc/23/09/40/344230940.db2.gz GNUPTQRXZFYCPY-GSVOUGTGSA-N 0 0 142.162 0.094 10 0 ACAERN CO[C@H](C)c1nnc(C)[nH]1 163850179 344231040 /nfs/dbraw/zinc/23/10/40/344231040.db2.gz ZXMRKKWFFQTEJV-SCSAIBSYSA-N 0 0 141.174 0.821 10 0 ACAERN CNC(=O)[C@H]1OCC[C@@H]1C 163853399 344231074 /nfs/dbraw/zinc/23/10/74/344231074.db2.gz 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/nfs/dbraw/zinc/23/68/96/344236896.db2.gz JTIXGJRNTONWKP-BYPYZUCNSA-N 0 0 143.215 0.667 10 0 ACAERN C[C@@H](NN)c1cncs1 164087383 344237010 /nfs/dbraw/zinc/23/70/10/344237010.db2.gz JTIXGJRNTONWKP-SCSAIBSYSA-N 0 0 143.215 0.667 10 0 ACAERN C[C@H](CC1CC1)NN 164099359 344237056 /nfs/dbraw/zinc/23/70/56/344237056.db2.gz NSRRIOVZYSIKHZ-RXMQYKEDSA-N 0 0 114.192 0.638 10 0 ACAERN C[C@@H](CC1CC1)NN 164099268 344237065 /nfs/dbraw/zinc/23/70/65/344237065.db2.gz NSRRIOVZYSIKHZ-YFKPBYRVSA-N 0 0 114.192 0.638 10 0 ACAERN C[C@@H](NN)c1cscn1 164087145 344237072 /nfs/dbraw/zinc/23/70/72/344237072.db2.gz XFQICZIUCPIWQA-SCSAIBSYSA-N 0 0 143.215 0.667 10 0 ACAERN Nc1ccc(N2CCCO2)nc1 164132052 344237272 /nfs/dbraw/zinc/23/72/72/344237272.db2.gz FQDPASLKXJYUIW-UHFFFAOYSA-N 0 0 165.196 0.806 10 0 ACAERN CC[C@](O)(C(N)=O)c1cccc(F)c1 164122661 344237328 /nfs/dbraw/zinc/23/73/28/344237328.db2.gz RPJBJLYBYCUGRY-SNVBAGLBSA-N 0 0 197.209 0.909 10 0 ACAERN Nc1ccc(C(=O)N2CCCO2)nc1 164117524 344237425 /nfs/dbraw/zinc/23/74/25/344237425.db2.gz JOYGMYAQLXNEOX-UHFFFAOYSA-N 0 0 193.206 0.441 10 0 ACAERN Nc1c[nH]c(C(=O)N2CCCO2)c1 164115637 344237547 /nfs/dbraw/zinc/23/75/47/344237547.db2.gz AUNZHPWXDGNITH-UHFFFAOYSA-N 0 0 181.195 0.374 10 0 ACAERN CC[C@@](O)(C(N)=O)c1cccc(F)c1 164122768 344237579 /nfs/dbraw/zinc/23/75/79/344237579.db2.gz RPJBJLYBYCUGRY-JTQLQIEISA-N 0 0 197.209 0.909 10 0 ACAERN Cc1nn(C)c(N2CCCO2)c1N 164137813 344237749 /nfs/dbraw/zinc/23/77/49/344237749.db2.gz AWXLMHBLODAJGC-UHFFFAOYSA-N 0 0 182.227 0.452 10 0 ACAERN Nc1cncnc1N1CCCO1 164147497 344237782 /nfs/dbraw/zinc/23/77/82/344237782.db2.gz XCWYPBUFUZVOLR-UHFFFAOYSA-N 0 0 166.184 0.201 10 0 ACAERN Nc1cnc(N2CCCO2)nc1 164138169 344237852 /nfs/dbraw/zinc/23/78/52/344237852.db2.gz ABAXMEROQLAFRN-UHFFFAOYSA-N 0 0 166.184 0.201 10 0 ACAERN Nc1ccc(N2CCCO2)cn1 164144504 344237883 /nfs/dbraw/zinc/23/78/83/344237883.db2.gz ANBFAHZOFLFYPY-UHFFFAOYSA-N 0 0 165.196 0.806 10 0 ACAERN Nc1ccc(N2CCCO2)nc1N 164143818 344237915 /nfs/dbraw/zinc/23/79/15/344237915.db2.gz HWRJPLGBAXKRPD-UHFFFAOYSA-N 0 0 180.211 0.388 10 0 ACAERN COc1ccc(N)c(N2CCCO2)n1 164145792 344237937 /nfs/dbraw/zinc/23/79/37/344237937.db2.gz WVULSJYMXZWKLU-UHFFFAOYSA-N 0 0 195.222 0.814 10 0 ACAERN CCc1nn(C)c(N2CCCO2)c1N 164138843 344237976 /nfs/dbraw/zinc/23/79/76/344237976.db2.gz VHIFMNYVIXJODG-UHFFFAOYSA-N 0 0 196.254 0.706 10 0 ACAERN COc1ncnc(N2CCCO2)c1N 164143958 344237980 /nfs/dbraw/zinc/23/79/80/344237980.db2.gz NEJFWESUWNZDLU-UHFFFAOYSA-N 0 0 196.210 0.209 10 0 ACAERN CNc1nccc(CO)c1F 164147211 344238055 /nfs/dbraw/zinc/23/80/55/344238055.db2.gz ZBRGQJUDCALAEH-UHFFFAOYSA-N 0 0 156.160 0.755 10 0 ACAERN CCn1nc(C)c(N)c1N1CCCO1 164143423 344238061 /nfs/dbraw/zinc/23/80/61/344238061.db2.gz KXPYYGGILBDFII-UHFFFAOYSA-N 0 0 196.254 0.935 10 0 ACAERN Nc1cnc(N2CCCCO2)nc1 164152477 344238185 /nfs/dbraw/zinc/23/81/85/344238185.db2.gz MNGNRDCXSOWCQO-UHFFFAOYSA-N 0 0 180.211 0.591 10 0 ACAERN C[C@H](OC1CCC(=O)CC1)C(N)=O 164157906 344238305 /nfs/dbraw/zinc/23/83/05/344238305.db2.gz HUNKIRUVSJRUPZ-LURJTMIESA-N 0 0 185.223 0.389 10 0 ACAERN Nc1cncnc1N1CCCCO1 164159176 344238335 /nfs/dbraw/zinc/23/83/35/344238335.db2.gz OJILLGWICSSJTR-UHFFFAOYSA-N 0 0 180.211 0.591 10 0 ACAERN C[C@H](O)COC1CCC(=O)CC1 164162316 344238353 /nfs/dbraw/zinc/23/83/53/344238353.db2.gz RXJHCQCMEACPKL-ZETCQYMHSA-N 0 0 172.224 0.896 10 0 ACAERN Cc1nn(C)c(N2CCCCO2)c1N 164152325 344238395 /nfs/dbraw/zinc/23/83/95/344238395.db2.gz YVQMMXNLBPFYBS-UHFFFAOYSA-N 0 0 196.254 0.843 10 0 ACAERN C[C@@H](OC1CCC(=O)CC1)C(N)=O 164157998 344238415 /nfs/dbraw/zinc/23/84/15/344238415.db2.gz HUNKIRUVSJRUPZ-ZCFIWIBFSA-N 0 0 185.223 0.389 10 0 ACAERN C[C@@H](O)COC1CCC(=O)CC1 164162431 344238451 /nfs/dbraw/zinc/23/84/51/344238451.db2.gz RXJHCQCMEACPKL-SSDOTTSWSA-N 0 0 172.224 0.896 10 0 ACAERN CNC(=O)COC1CCC(=O)CC1 164152431 344238500 /nfs/dbraw/zinc/23/85/00/344238500.db2.gz HIIQRYGUBWZPRT-UHFFFAOYSA-N 0 0 185.223 0.261 10 0 ACAERN CNC(=O)c1ccnc(NC)c1F 164185329 344238652 /nfs/dbraw/zinc/23/86/52/344238652.db2.gz PFLOFKUJTLKULL-UHFFFAOYSA-N 0 0 183.186 0.622 10 0 ACAERN CNC(=O)c1ccnc(N)c1F 164185448 344238660 /nfs/dbraw/zinc/23/86/60/344238660.db2.gz BNYPKICYRUUSIB-UHFFFAOYSA-N 0 0 169.159 0.163 10 0 ACAERN CC(C)(C)[N@@H+]1CCNC[C@H]1C(=O)[O-] 164168019 344238682 /nfs/dbraw/zinc/23/86/82/344238682.db2.gz LQHFIKUGXOEUOP-ZETCQYMHSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)(C)[N@@H+]1CCNC[C@@H]1C(=O)[O-] 164167900 344238685 /nfs/dbraw/zinc/23/86/85/344238685.db2.gz LQHFIKUGXOEUOP-SSDOTTSWSA-N 0 0 186.255 0.143 10 0 ACAERN CNc1nccc(C(N)=O)c1F 164187505 344238714 /nfs/dbraw/zinc/23/87/14/344238714.db2.gz OQRREOFSPCNOPJ-UHFFFAOYSA-N 0 0 169.159 0.361 10 0 ACAERN CCNc1nccc(C(N)=O)c1F 164187864 344238723 /nfs/dbraw/zinc/23/87/23/344238723.db2.gz OBBVTVGMVFRUSV-UHFFFAOYSA-N 0 0 183.186 0.751 10 0 ACAERN O=C1CCC(O[C@H]2CCOC2=O)CC1 164171036 344238750 /nfs/dbraw/zinc/23/87/50/344238750.db2.gz BYXIOXODRHLZHB-VIFPVBQESA-N 0 0 198.218 0.830 10 0 ACAERN CCNC(=O)c1ccnc(N)c1F 164186174 344238820 /nfs/dbraw/zinc/23/88/20/344238820.db2.gz ZCTGTGNSKHHXBQ-UHFFFAOYSA-N 0 0 183.186 0.553 10 0 ACAERN O=C1CCC(O[C@@H]2CCOC2=O)CC1 164170969 344238904 /nfs/dbraw/zinc/23/89/04/344238904.db2.gz BYXIOXODRHLZHB-SECBINFHSA-N 0 0 198.218 0.830 10 0 ACAERN CNC(=S)N(C)C1CC1 164178592 344238910 /nfs/dbraw/zinc/23/89/10/344238910.db2.gz SRNMXPURRUQLAR-UHFFFAOYSA-N 0 0 144.243 0.585 10 0 ACAERN CN(C)C(=O)c1ccnc(N)c1F 164181552 344238947 /nfs/dbraw/zinc/23/89/47/344238947.db2.gz FIRNLBSMWQAWNJ-UHFFFAOYSA-N 0 0 183.186 0.505 10 0 ACAERN CCNC(=S)N(C)C1CC1 164179950 344238971 /nfs/dbraw/zinc/23/89/71/344238971.db2.gz IBTHDGXDZPIQKQ-UHFFFAOYSA-N 0 0 158.270 0.975 10 0 ACAERN CNC(=S)Nc1cn[nH]c1 164192558 344239123 /nfs/dbraw/zinc/23/91/23/344239123.db2.gz MJHXLBFDKVTEMW-UHFFFAOYSA-N 0 0 156.214 0.326 10 0 ACAERN Nc1ccn(CCN2CCCCO2)n1 164204197 344239226 /nfs/dbraw/zinc/23/92/26/344239226.db2.gz QQYUZDWEYSEXDD-UHFFFAOYSA-N 0 0 196.254 0.493 10 0 ACAERN CC[C@@H]1CN(C(=S)NC)CCO1 164204016 344239212 /nfs/dbraw/zinc/23/92/12/344239212.db2.gz XQHNRHAEAJZCMT-SSDOTTSWSA-N 0 0 188.296 0.602 10 0 ACAERN O=C([O-])N[C@H]1C[NH2+]CC12CC2 164204973 344239235 /nfs/dbraw/zinc/23/92/35/344239235.db2.gz JJPJLAXRRONNTI-YFKPBYRVSA-N 0 0 156.185 0.006 10 0 ACAERN CCN(C)C(=O)c1ccnc(N)c1F 164188956 344239262 /nfs/dbraw/zinc/23/92/62/344239262.db2.gz KUHKHCODWZRXSG-UHFFFAOYSA-N 0 0 197.213 0.895 10 0 ACAERN CN(C)C(=O)c1cc[nH]c(=NN)c1F 164203139 344239320 /nfs/dbraw/zinc/23/93/20/344239320.db2.gz AHOZYTYNNURFTO-UHFFFAOYSA-N 0 0 198.201 0.208 10 0 ACAERN C[C@@H](O)COC1CCC(O)CC1 164207943 344239384 /nfs/dbraw/zinc/23/93/84/344239384.db2.gz WRIIYHRIZNJFRG-AFPNSQJFSA-N 0 0 174.240 0.687 10 0 ACAERN S=C(Nc1cn[nH]c1)NC1CC1 164194084 344239412 /nfs/dbraw/zinc/23/94/12/344239412.db2.gz GPSULBFAZLUPPU-UHFFFAOYSA-N 0 0 182.252 0.859 10 0 ACAERN CNC(=O)COC1CCC(O)CC1 164197422 344239426 /nfs/dbraw/zinc/23/94/26/344239426.db2.gz HGLASTXUQHZNMI-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@H](O)COC1CCC(O)CC1 164207844 344239454 /nfs/dbraw/zinc/23/94/54/344239454.db2.gz WRIIYHRIZNJFRG-UEJVZZJDSA-N 0 0 174.240 0.687 10 0 ACAERN CCCCS(=O)(=O)N1CCCO1 164236584 344239605 /nfs/dbraw/zinc/23/96/05/344239605.db2.gz OKLANMCZUAWTRZ-UHFFFAOYSA-N 0 0 193.268 0.754 10 0 ACAERN CC(C)(C)S(=O)(=O)N1CCCO1 164234475 344239635 /nfs/dbraw/zinc/23/96/35/344239635.db2.gz DIUSRBOHTXPUEH-UHFFFAOYSA-N 0 0 193.268 0.752 10 0 ACAERN Nc1cnn(CCN2CCCCO2)c1 164214428 344239647 /nfs/dbraw/zinc/23/96/47/344239647.db2.gz IBOURLUFKHVFJJ-UHFFFAOYSA-N 0 0 196.254 0.493 10 0 ACAERN C[C@H](C[S@](C)=O)Nc1cccnn1 164228563 344239696 /nfs/dbraw/zinc/23/96/96/344239696.db2.gz DGUQYWMQWLAUOD-FUXBKTLASA-N 0 0 199.279 0.656 10 0 ACAERN C[C@@H](C[S@](C)=O)Nc1cccnn1 164228471 344239742 /nfs/dbraw/zinc/23/97/42/344239742.db2.gz DGUQYWMQWLAUOD-WPPNPWJKSA-N 0 0 199.279 0.656 10 0 ACAERN C[C@H](C[S@@](C)=O)Nc1cccnn1 164228780 344239754 /nfs/dbraw/zinc/23/97/54/344239754.db2.gz DGUQYWMQWLAUOD-UHLUBPPHSA-N 0 0 199.279 0.656 10 0 ACAERN C[C@@H](OC1CCC(O)CC1)C(N)=O 164219204 344239847 /nfs/dbraw/zinc/23/98/47/344239847.db2.gz JKFRDAREFHJNCE-JECWYVHBSA-N 0 0 187.239 0.180 10 0 ACAERN O=S(=O)(C1CC1)N1CCCO1 164234809 344239887 /nfs/dbraw/zinc/23/98/87/344239887.db2.gz PKVYWRYQHKJSMI-UHFFFAOYSA-N 0 0 177.225 0.116 10 0 ACAERN CC(C)CS(=O)(=O)N1CCCO1 164237412 344239895 /nfs/dbraw/zinc/23/98/95/344239895.db2.gz WBESKHGGVCUPAN-UHFFFAOYSA-N 0 0 193.268 0.610 10 0 ACAERN C[C@H](OC1CCC(O)CC1)C(N)=O 164219084 344239903 /nfs/dbraw/zinc/23/99/03/344239903.db2.gz JKFRDAREFHJNCE-KKMMWDRVSA-N 0 0 187.239 0.180 10 0 ACAERN COc1ccc(NC=O)cc1N 164254125 344239905 /nfs/dbraw/zinc/23/99/05/344239905.db2.gz DTYDQWQNNCOXGA-UHFFFAOYSA-N 0 0 166.180 0.846 10 0 ACAERN CNC(=S)NCc1cn[nH]c1 164237292 344239925 /nfs/dbraw/zinc/23/99/25/344239925.db2.gz VEPPFQUTGBITTJ-UHFFFAOYSA-N 0 0 170.241 0.004 10 0 ACAERN CC(C)S(=O)(=O)N1CCCO1 164234324 344239928 /nfs/dbraw/zinc/23/99/28/344239928.db2.gz WCSIURNMZGECSX-UHFFFAOYSA-N 0 0 179.241 0.362 10 0 ACAERN C[C@@H](C[S@@](C)=O)Nc1cccnn1 164228665 344239936 /nfs/dbraw/zinc/23/99/36/344239936.db2.gz DGUQYWMQWLAUOD-CPFSXVBKSA-N 0 0 199.279 0.656 10 0 ACAERN O=C(c1cccc(F)n1)N1CCCO1 164243873 344239955 /nfs/dbraw/zinc/23/99/55/344239955.db2.gz WPYCUKNCQSSIBQ-UHFFFAOYSA-N 0 0 196.181 0.998 10 0 ACAERN CCNC(=S)Nc1ccnn1C 164265887 344240077 /nfs/dbraw/zinc/24/00/77/344240077.db2.gz VLQPMNRLKZGPOL-UHFFFAOYSA-N 0 0 184.268 0.726 10 0 ACAERN CNC(=S)Nc1ccnn1C 164264466 344240156 /nfs/dbraw/zinc/24/01/56/344240156.db2.gz OXULRLBXKVUJBH-UHFFFAOYSA-N 0 0 170.241 0.336 10 0 ACAERN Cn1nccc1NC(=S)NC1CC1 164266019 344240158 /nfs/dbraw/zinc/24/01/58/344240158.db2.gz UHMWIWDOTBWXOD-UHFFFAOYSA-N 0 0 196.279 0.869 10 0 ACAERN CNC(=S)NCc1cc(C)no1 164273655 344240376 /nfs/dbraw/zinc/24/03/76/344240376.db2.gz ITWHGCLDDXZFMR-UHFFFAOYSA-N 0 0 185.252 0.577 10 0 ACAERN Nc1nc(C(=O)N2CCCO2)cs1 164273877 344240393 /nfs/dbraw/zinc/24/03/93/344240393.db2.gz JBGUBLOREOQTAF-UHFFFAOYSA-N 0 0 199.235 0.503 10 0 ACAERN C[NH2+]C1(C(=O)[O-])CCC(OC)CC1 164291435 344240581 /nfs/dbraw/zinc/24/05/81/344240581.db2.gz RAWFNZZIPIJPIJ-UHFFFAOYSA-N 0 0 187.239 0.618 10 0 ACAERN COC[C@@H](N)c1csnn1 164290304 344240620 /nfs/dbraw/zinc/24/06/20/344240620.db2.gz CFKYXOFUGVKGIQ-SCSAIBSYSA-N 0 0 159.214 0.184 10 0 ACAERN CC[C@@H](C)Cc1nc(N)nc(N)n1 164281342 344240726 /nfs/dbraw/zinc/24/07/26/344240726.db2.gz GLXRSYQXEDPADG-RXMQYKEDSA-N 0 0 181.243 0.625 10 0 ACAERN COC1CCC(NO)CC1 164276409 344240803 /nfs/dbraw/zinc/24/08/03/344240803.db2.gz CYUFTPKLHLMMFA-UHFFFAOYSA-N 0 0 145.202 0.923 10 0 ACAERN COC[C@H](N)c1csnn1 164290197 344240863 /nfs/dbraw/zinc/24/08/63/344240863.db2.gz CFKYXOFUGVKGIQ-BYPYZUCNSA-N 0 0 159.214 0.184 10 0 ACAERN CC[C@@H](C)Cc1nc(N)n[nH]1 164280114 344240885 /nfs/dbraw/zinc/24/08/85/344240885.db2.gz JEAVJGVRIVIFEC-RXMQYKEDSA-N 0 0 154.217 0.976 10 0 ACAERN CC[C@H](C)Cc1nc(N)nc(N)n1 164281459 344240906 /nfs/dbraw/zinc/24/09/06/344240906.db2.gz GLXRSYQXEDPADG-YFKPBYRVSA-N 0 0 181.243 0.625 10 0 ACAERN COC1CCC2(CC1)CC(=O)NC2=O 164304811 344241128 /nfs/dbraw/zinc/24/11/28/344241128.db2.gz JBOCEKCMFWASDP-UHFFFAOYSA-N 0 0 197.234 0.608 10 0 ACAERN COC[C@H](N)c1cnns1 164314578 344241137 /nfs/dbraw/zinc/24/11/37/344241137.db2.gz HOQBBWPVZCAHIH-BYPYZUCNSA-N 0 0 159.214 0.184 10 0 ACAERN COC[C@@H](N)c1cnns1 164314677 344241169 /nfs/dbraw/zinc/24/11/69/344241169.db2.gz HOQBBWPVZCAHIH-SCSAIBSYSA-N 0 0 159.214 0.184 10 0 ACAERN CNC(=S)N1CCn2ccnc2C1 164319679 344241204 /nfs/dbraw/zinc/24/12/04/344241204.db2.gz BCRVOOVNNXGZFL-UHFFFAOYSA-N 0 0 196.279 0.203 10 0 ACAERN COCC1(O)CCC(OC)CC1 164313680 344241292 /nfs/dbraw/zinc/24/12/92/344241292.db2.gz TYLBKQVFIYRGQW-UHFFFAOYSA-N 0 0 174.240 0.953 10 0 ACAERN CNC(=S)NCc1cnc(C)cn1 164311971 344241401 /nfs/dbraw/zinc/24/14/01/344241401.db2.gz DPKPGQUPXJURNX-UHFFFAOYSA-N 0 0 196.279 0.379 10 0 ACAERN CCN(C)C(=O)NOC 164329654 344241567 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/nfs/dbraw/zinc/24/53/80/344245380.db2.gz FHDLVFOIUCGISL-UHFFFAOYSA-N 0 0 153.181 0.891 10 0 ACAERN CNC(=S)N1CC[N@@H+]2CCC[C@@H]2C1 164441367 344245384 /nfs/dbraw/zinc/24/53/84/344245384.db2.gz YPHYZOCOWMQKQX-MRVPVSSYSA-N 0 0 199.323 0.271 10 0 ACAERN CN(C)NC(=S)NC1CCCC1 164477983 344245721 /nfs/dbraw/zinc/24/57/21/344245721.db2.gz SSANRBDEDDDPBN-UHFFFAOYSA-N 0 0 187.312 0.870 10 0 ACAERN O=C(NCC(F)(F)F)N1CCCO1 164511739 344245807 /nfs/dbraw/zinc/24/58/07/344245807.db2.gz IUIZSFZHNVAZGP-UHFFFAOYSA-N 0 0 198.144 0.896 10 0 ACAERN Cn1nnnc1NCc1cncs1 164546096 344246288 /nfs/dbraw/zinc/24/62/88/344246288.db2.gz NTRZDGRSUXSLGM-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN CNC(=S)NC1(C)CCOCC1 164545226 344246406 /nfs/dbraw/zinc/24/64/06/344246406.db2.gz ZVMZIPSJZNVRAL-UHFFFAOYSA-N 0 0 188.296 0.649 10 0 ACAERN CCNC(=S)N[C@H](C)c1ncc[nH]1 164566112 344246565 /nfs/dbraw/zinc/24/65/65/344246565.db2.gz DEPHRHGIHYEVKL-ZCFIWIBFSA-N 0 0 198.295 0.955 10 0 ACAERN C[C@H](c1n[nH]c(=O)o1)C1CC1 164558341 344246582 /nfs/dbraw/zinc/24/65/82/344246582.db2.gz RUFAYQCRVIKQHA-BYPYZUCNSA-N 0 0 154.169 0.876 10 0 ACAERN COC(=O)NC1CCS(=O)CC1 164579333 344246593 /nfs/dbraw/zinc/24/65/93/344246593.db2.gz NDNCGTBHOWEVQM-UHFFFAOYSA-N 0 0 191.252 0.254 10 0 ACAERN CNC(=S)N[C@H](C)c1ncc[nH]1 164563828 344246597 /nfs/dbraw/zinc/24/65/97/344246597.db2.gz NYGJCISQESMHQB-RXMQYKEDSA-N 0 0 184.268 0.565 10 0 ACAERN CCNC(=S)N[C@@H](C)c1ncc[nH]1 164565998 344246615 /nfs/dbraw/zinc/24/66/15/344246615.db2.gz DEPHRHGIHYEVKL-LURJTMIESA-N 0 0 198.295 0.955 10 0 ACAERN C[C@@H](C(=O)NC(N)=O)C1CC1 164560739 344246673 /nfs/dbraw/zinc/24/66/73/344246673.db2.gz HHWRHKINAJESTJ-SCSAIBSYSA-N 0 0 156.185 0.227 10 0 ACAERN C[C@@H](c1n[nH]c(=O)o1)C1CC1 164558208 344246902 /nfs/dbraw/zinc/24/69/02/344246902.db2.gz RUFAYQCRVIKQHA-SCSAIBSYSA-N 0 0 154.169 0.876 10 0 ACAERN CNC(=S)N[C@@H](C)c1ncc[nH]1 164563706 344246751 /nfs/dbraw/zinc/24/67/51/344246751.db2.gz NYGJCISQESMHQB-YFKPBYRVSA-N 0 0 184.268 0.565 10 0 ACAERN C[C@H](C(=O)NC(N)=O)C1CC1 164560616 344246871 /nfs/dbraw/zinc/24/68/71/344246871.db2.gz HHWRHKINAJESTJ-BYPYZUCNSA-N 0 0 156.185 0.227 10 0 ACAERN CC(C)OC(=O)NC1COC1 164592946 344247541 /nfs/dbraw/zinc/24/75/41/344247541.db2.gz MYYCCHFCTVCRMT-UHFFFAOYSA-N 0 0 159.185 0.520 10 0 ACAERN CCN(C)C(=O)NC1COC1 164592826 344247546 /nfs/dbraw/zinc/24/75/46/344247546.db2.gz UFIZIVFFFBBDTR-UHFFFAOYSA-N 0 0 158.201 0.047 10 0 ACAERN CNC(=O)N1CCCCO1 164602231 344247598 /nfs/dbraw/zinc/24/75/98/344247598.db2.gz CIXGEZFYPCQAIE-UHFFFAOYSA-N 0 0 144.174 0.353 10 0 ACAERN C[C@]1(c2nnc(N)n2N)CCCS1 164650787 344248543 /nfs/dbraw/zinc/24/85/43/344248543.db2.gz MINGMKMIDHGTKA-SSDOTTSWSA-N 0 0 199.283 0.316 10 0 ACAERN C[C@@]1(c2nnc(N)n2N)CCCS1 164650897 344248569 /nfs/dbraw/zinc/24/85/69/344248569.db2.gz MINGMKMIDHGTKA-ZETCQYMHSA-N 0 0 199.283 0.316 10 0 ACAERN Cc1nc(Cl)cc(=O)n1CCO 164658749 344249327 /nfs/dbraw/zinc/24/93/27/344249327.db2.gz CLPYEQLRGNQHGB-UHFFFAOYSA-N 0 0 188.614 0.197 10 0 ACAERN Cn1nccc1-c1nsc(N)n1 164730487 344250912 /nfs/dbraw/zinc/25/09/12/344250912.db2.gz RKXWTTKDMZENIR-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cn1nccc1-c1ncc(N)cn1 164729831 344251022 /nfs/dbraw/zinc/25/10/22/344251022.db2.gz PWHRNKHKVFNSFZ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1nccc1-c1nccc(=O)[nH]1 164731158 344251037 /nfs/dbraw/zinc/25/10/37/344251037.db2.gz ZMMVWKAJFKRLJJ-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN COc1c(Cl)ncn(C)c1=O 166391223 344280400 /nfs/dbraw/zinc/28/04/00/344280400.db2.gz MOIOKEMCQWJAGF-UHFFFAOYSA-N 0 0 174.587 0.442 10 0 ACAERN COCn1cnc(Cl)c(N)c1=O 164759355 344251534 /nfs/dbraw/zinc/25/15/34/344251534.db2.gz HIYHOYJOJNKCOQ-UHFFFAOYSA-N 0 0 189.602 0.083 10 0 ACAERN COC(=O)[C@H](O)[C@@H]1CCSC1 166372690 344280425 /nfs/dbraw/zinc/28/04/25/344280425.db2.gz VGGDAFCVSTXGMR-PHDIDXHHSA-N 0 0 176.237 0.273 10 0 ACAERN C[C@@H](C[C@@H](C)O)NC#N 164769004 344251750 /nfs/dbraw/zinc/25/17/50/344251750.db2.gz OCBJGALRSCQWDP-NTSWFWBYSA-N 0 0 128.175 0.216 10 0 ACAERN C[C@H](O)C[C@H](C)NC#N 164769215 344251812 /nfs/dbraw/zinc/25/18/12/344251812.db2.gz OCBJGALRSCQWDP-WDSKDSINSA-N 0 0 128.175 0.216 10 0 ACAERN CCOC(=N)c1ccnn1C 164759503 344251897 /nfs/dbraw/zinc/25/18/97/344251897.db2.gz ISCJYXOFCYIANK-UHFFFAOYSA-N 0 0 153.185 0.782 10 0 ACAERN C[C@H](O)C[C@@H](C)NC#N 164769326 344251954 /nfs/dbraw/zinc/25/19/54/344251954.db2.gz OCBJGALRSCQWDP-RITPCOANSA-N 0 0 128.175 0.216 10 0 ACAERN O=C1CCc2ccc(CO)nc2N1 164761310 344251961 /nfs/dbraw/zinc/25/19/61/344251961.db2.gz SYKPBHRIDLEOTN-UHFFFAOYSA-N 0 0 178.191 0.459 10 0 ACAERN CCn1cnc(Cl)c(N)c1=O 164771730 344251975 /nfs/dbraw/zinc/25/19/75/344251975.db2.gz NAXWDCSQRDNCMA-UHFFFAOYSA-N 0 0 173.603 0.499 10 0 ACAERN C[C@@H](O)C[C@@H](C)NC#N 164769111 344251995 /nfs/dbraw/zinc/25/19/95/344251995.db2.gz OCBJGALRSCQWDP-PHDIDXHHSA-N 0 0 128.175 0.216 10 0 ACAERN Cn1nccc1-c1nc(CO)c[nH]1 164779809 344252048 /nfs/dbraw/zinc/25/20/48/344252048.db2.gz DDPXFXJHTQNZOY-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN Cn1nccc1-c1nccc(NN)n1 164774067 344252214 /nfs/dbraw/zinc/25/22/14/344252214.db2.gz NKCCMKUZEZTKLI-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN C[C@H]1NC(=O)C[C@H]1c1ccnn1C 164806689 344252450 /nfs/dbraw/zinc/25/24/50/344252450.db2.gz MXVYTUOJBLCMFU-RNFRBKRXSA-N 0 0 179.223 0.412 10 0 ACAERN CC[C@H](C)Cc1n[nH]c(=O)o1 164792687 344252464 /nfs/dbraw/zinc/25/24/64/344252464.db2.gz DPOFKCWLPMGZBP-YFKPBYRVSA-N 0 0 156.185 0.952 10 0 ACAERN C[C@H]1NC(=O)C[C@@H]1c1ccnn1C 164806933 344252480 /nfs/dbraw/zinc/25/24/80/344252480.db2.gz MXVYTUOJBLCMFU-RQJHMYQMSA-N 0 0 179.223 0.412 10 0 ACAERN CC[C@@H](C)Cc1n[nH]c(=O)o1 164792565 344252562 /nfs/dbraw/zinc/25/25/62/344252562.db2.gz DPOFKCWLPMGZBP-RXMQYKEDSA-N 0 0 156.185 0.952 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1ccnn1C 164806806 344252637 /nfs/dbraw/zinc/25/26/37/344252637.db2.gz MXVYTUOJBLCMFU-NKWVEPMBSA-N 0 0 179.223 0.412 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1ccnn1C 164807059 344252641 /nfs/dbraw/zinc/25/26/41/344252641.db2.gz MXVYTUOJBLCMFU-BQBZGAKWSA-N 0 0 179.223 0.412 10 0 ACAERN O=C(c1ccc(F)cn1)N1CCCO1 164794294 344252715 /nfs/dbraw/zinc/25/27/15/344252715.db2.gz XUYXCOMBUFINFP-UHFFFAOYSA-N 0 0 196.181 0.998 10 0 ACAERN Cn1nccc1[C@H]1CC(=O)CCO1 164795828 344252730 /nfs/dbraw/zinc/25/27/30/344252730.db2.gz OMTKNGIIVASUBN-SECBINFHSA-N 0 0 180.207 0.841 10 0 ACAERN Cn1nccc1[C@H]1CNC(=O)C1 164806454 344252738 /nfs/dbraw/zinc/25/27/38/344252738.db2.gz NPGBHBWPQSTJTF-ZCFIWIBFSA-N 0 0 165.196 0.024 10 0 ACAERN Cn1nccc1C1=NNC(=N)CC1 164801363 344252777 /nfs/dbraw/zinc/25/27/77/344252777.db2.gz HUUPUPBPWXXVOY-UHFFFAOYSA-N 0 0 177.211 0.275 10 0 ACAERN Cn1nccc1[C@@H]1CC(=O)CCO1 164795717 344252788 /nfs/dbraw/zinc/25/27/88/344252788.db2.gz OMTKNGIIVASUBN-VIFPVBQESA-N 0 0 180.207 0.841 10 0 ACAERN Cn1nccc1-c1ncc[nH]c1=O 164820954 344252887 /nfs/dbraw/zinc/25/28/87/344252887.db2.gz ZZJYWIGOWACDMD-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1nccc1C[C@@H]1CCC(=O)N1 164821821 344253101 /nfs/dbraw/zinc/25/31/01/344253101.db2.gz NRDMKEIVKJTCAI-ZETCQYMHSA-N 0 0 179.223 0.241 10 0 ACAERN Cn1nccc1-c1nccnc1NN 164821095 344253178 /nfs/dbraw/zinc/25/31/78/344253178.db2.gz CIEFLUQSENKQJV-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1nccc1C[C@H]1CCC(=O)N1 164821952 344253194 /nfs/dbraw/zinc/25/31/94/344253194.db2.gz NRDMKEIVKJTCAI-SSDOTTSWSA-N 0 0 179.223 0.241 10 0 ACAERN C[C@@H](c1nnc(CO)n1C)C1CC1 164861614 344253572 /nfs/dbraw/zinc/25/35/72/344253572.db2.gz JNDGPYFXHDVISJ-ZCFIWIBFSA-N 0 0 181.239 0.821 10 0 ACAERN C[C@H](c1nnc(CO)n1C)C1CC1 164861752 344253578 /nfs/dbraw/zinc/25/35/78/344253578.db2.gz JNDGPYFXHDVISJ-LURJTMIESA-N 0 0 181.239 0.821 10 0 ACAERN COC(=O)[C@H](C)N[C@@H](C)[C@H](C)CO 164886626 344253676 /nfs/dbraw/zinc/25/36/76/344253676.db2.gz VYSBNJBBPWSHIS-CSMHCCOUSA-N 0 0 189.255 0.154 10 0 ACAERN Cc1ccc(N2CCC(=O)C2=O)cn1 164869844 344253811 /nfs/dbraw/zinc/25/38/11/344253811.db2.gz CBBVYQQLTYRHPX-UHFFFAOYSA-N 0 0 190.202 0.696 10 0 ACAERN COC(=O)[C@H](C)N[C@@H](C)[C@@H](C)CO 164886509 344253844 /nfs/dbraw/zinc/25/38/44/344253844.db2.gz VYSBNJBBPWSHIS-FXQIFTODSA-N 0 0 189.255 0.154 10 0 ACAERN Cc1ccc(NC(=S)NN)cn1 164890469 344253914 /nfs/dbraw/zinc/25/39/14/344253914.db2.gz MQCFLGGNRUSHPH-UHFFFAOYSA-N 0 0 182.252 0.550 10 0 ACAERN COC(=O)[C@H](C)N[C@H](C)[C@H](C)CO 164886391 344253936 /nfs/dbraw/zinc/25/39/36/344253936.db2.gz VYSBNJBBPWSHIS-PRJMDXOYSA-N 0 0 189.255 0.154 10 0 ACAERN Cc1ccc(N2C(=O)C=CC2=O)cn1 164884999 344253951 /nfs/dbraw/zinc/25/39/51/344253951.db2.gz SVUQMULLYPKANY-UHFFFAOYSA-N 0 0 188.186 0.819 10 0 ACAERN COC(=O)[C@H](C)N[C@H](C)[C@@H](C)CO 164886271 344253962 /nfs/dbraw/zinc/25/39/62/344253962.db2.gz VYSBNJBBPWSHIS-RNJXMRFFSA-N 0 0 189.255 0.154 10 0 ACAERN CCCn1nccc1C(N)=S 164897418 344254156 /nfs/dbraw/zinc/25/41/56/344254156.db2.gz ZWBBXLPUMTWEJX-UHFFFAOYSA-N 0 0 169.253 0.927 10 0 ACAERN CSCC(=O)NCC(F)(F)CN 164895412 344254413 /nfs/dbraw/zinc/25/44/13/344254413.db2.gz JBVGDMSRQLYWGJ-UHFFFAOYSA-N 0 0 198.238 0.060 10 0 ACAERN CCOC(OC)OCC 164931235 344254832 /nfs/dbraw/zinc/25/48/32/344254832.db2.gz LDZOTIAJEWPCMC-UHFFFAOYSA-N 0 0 134.175 0.989 10 0 ACAERN Cc1nsc(NC(N)=O)n1 164927835 344254605 /nfs/dbraw/zinc/25/46/05/344254605.db2.gz MLJLDSTYZANYGB-UHFFFAOYSA-N 0 0 158.186 0.337 10 0 ACAERN Cc1ccncc1-c1ncnc(N)n1 164918752 344254904 /nfs/dbraw/zinc/25/49/04/344254904.db2.gz HPKYCXOYPRNXBJ-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CS(=O)(=O)N1Cc2cccnc2C1 164952757 344255462 /nfs/dbraw/zinc/25/54/62/344255462.db2.gz CPLJXSWSDDONDS-UHFFFAOYSA-N 0 0 198.247 0.357 10 0 ACAERN Nc1ccc2c(c1)S(=O)(=O)CCO2 164950011 344255843 /nfs/dbraw/zinc/25/58/43/344255843.db2.gz CFIWVFCPWCIZCQ-UHFFFAOYSA-N 0 0 199.231 0.435 10 0 ACAERN CCn1nccc1[C@H]1CC(=O)N1 164981975 344256005 /nfs/dbraw/zinc/25/60/05/344256005.db2.gz CGEHACIPFTYNDL-ZCFIWIBFSA-N 0 0 165.196 0.464 10 0 ACAERN O=c1[nH]c([C@@H]2CCOC2)cs1 164987961 344256019 /nfs/dbraw/zinc/25/60/19/344256019.db2.gz CFBCDKJEZUENCK-RXMQYKEDSA-N 0 0 171.221 0.940 10 0 ACAERN CCn1nccc1[C@@H]1CC(=O)N1 164981860 344256153 /nfs/dbraw/zinc/25/61/53/344256153.db2.gz CGEHACIPFTYNDL-LURJTMIESA-N 0 0 165.196 0.464 10 0 ACAERN Cc1ccc(N2C[C@H](O)CC2=O)cn1 164978616 344256181 /nfs/dbraw/zinc/25/61/81/344256181.db2.gz XCPVPACLYRXZKA-SECBINFHSA-N 0 0 192.218 0.488 10 0 ACAERN NC(=O)CNc1nc(Cl)cs1 164968406 344256237 /nfs/dbraw/zinc/25/62/37/344256237.db2.gz CTAFTRAQKHMIOU-UHFFFAOYSA-N 0 0 191.643 0.694 10 0 ACAERN O=c1[nH]c([C@H]2CCOC2)cs1 164988083 344256259 /nfs/dbraw/zinc/25/62/59/344256259.db2.gz CFBCDKJEZUENCK-YFKPBYRVSA-N 0 0 171.221 0.940 10 0 ACAERN Cc1ccc(N2C[C@@H](O)CC2=O)cn1 164978717 344256343 /nfs/dbraw/zinc/25/63/43/344256343.db2.gz XCPVPACLYRXZKA-VIFPVBQESA-N 0 0 192.218 0.488 10 0 ACAERN NN=c1[nH]c([C@H]2CCOC2)cs1 164988858 344256432 /nfs/dbraw/zinc/25/64/32/344256432.db2.gz BXMKLGCOGRNBEE-YFKPBYRVSA-N 0 0 185.252 0.933 10 0 ACAERN CCn1nccc1[C@H]1CC(=O)N[C@H]1C 164996739 344256464 /nfs/dbraw/zinc/25/64/64/344256464.db2.gz UAOWVMYTXRXWIG-YUMQZZPRSA-N 0 0 193.250 0.895 10 0 ACAERN Nc1nc([C@@H]2CCOC2)co1 164989792 344256479 /nfs/dbraw/zinc/25/64/79/344256479.db2.gz HEKURPLHCCAORV-RXMQYKEDSA-N 0 0 154.169 0.761 10 0 ACAERN CCn1nccc1[C@H]1CC(=O)N[C@@H]1C 164996490 344256481 /nfs/dbraw/zinc/25/64/81/344256481.db2.gz UAOWVMYTXRXWIG-SFYZADRCSA-N 0 0 193.250 0.895 10 0 ACAERN NN=c1[nH]c([C@@H]2CCOC2)cs1 164988738 344256490 /nfs/dbraw/zinc/25/64/90/344256490.db2.gz BXMKLGCOGRNBEE-RXMQYKEDSA-N 0 0 185.252 0.933 10 0 ACAERN CCn1nccc1[C@H]1CNC(=O)C1 164995808 344256495 /nfs/dbraw/zinc/25/64/95/344256495.db2.gz PPQPPNBBBLTYIM-SSDOTTSWSA-N 0 0 179.223 0.507 10 0 ACAERN CCn1nccc1[C@@H]1CNC(=O)C1 164995938 344256530 /nfs/dbraw/zinc/25/65/30/344256530.db2.gz PPQPPNBBBLTYIM-ZETCQYMHSA-N 0 0 179.223 0.507 10 0 ACAERN CCn1nccc1[C@@H]1CC(=O)N[C@@H]1C 164996356 344256564 /nfs/dbraw/zinc/25/65/64/344256564.db2.gz UAOWVMYTXRXWIG-HTQZYQBOSA-N 0 0 193.250 0.895 10 0 ACAERN Nc1nc([C@H]2CCOC2)co1 164989912 344256796 /nfs/dbraw/zinc/25/67/96/344256796.db2.gz HEKURPLHCCAORV-YFKPBYRVSA-N 0 0 154.169 0.761 10 0 ACAERN CCn1nccc1C[C@@H]1CCC(=O)N1 165021566 344256930 /nfs/dbraw/zinc/25/69/30/344256930.db2.gz XULOMCIIKACMJG-QMMMGPOBSA-N 0 0 193.250 0.724 10 0 ACAERN CCn1nccc1C[C@H]1CCC(=O)N1 165021694 344257057 /nfs/dbraw/zinc/25/70/57/344257057.db2.gz XULOMCIIKACMJG-MRVPVSSYSA-N 0 0 193.250 0.724 10 0 ACAERN Cc1ccc(NC(=O)OCCO)cn1 165080212 344257966 /nfs/dbraw/zinc/25/79/66/344257966.db2.gz TUJNSQGYZDJEFH-UHFFFAOYSA-N 0 0 196.206 0.931 10 0 ACAERN C[C@H](O)Cn1ccnc(Cl)c1=O 165096623 344258091 /nfs/dbraw/zinc/25/80/91/344258091.db2.gz VMUSMIPPMFLKBN-YFKPBYRVSA-N 0 0 188.614 0.278 10 0 ACAERN C[C@@H](O)Cn1ccnc(Cl)c1=O 165096746 344258150 /nfs/dbraw/zinc/25/81/50/344258150.db2.gz VMUSMIPPMFLKBN-RXMQYKEDSA-N 0 0 188.614 0.278 10 0 ACAERN CSCC(=O)N[C@H](C)C[C@H](C)O 165118258 344258276 /nfs/dbraw/zinc/25/82/76/344258276.db2.gz RYGDCOYTZRWQPC-RQJHMYQMSA-N 0 0 191.296 0.625 10 0 ACAERN CSCC(=O)N[C@@H](C)C[C@@H](C)O 165117910 344258352 /nfs/dbraw/zinc/25/83/52/344258352.db2.gz RYGDCOYTZRWQPC-NKWVEPMBSA-N 0 0 191.296 0.625 10 0 ACAERN CSCC(=O)N[C@H](C)C[C@@H](C)O 165118021 344258405 /nfs/dbraw/zinc/25/84/05/344258405.db2.gz RYGDCOYTZRWQPC-RNFRBKRXSA-N 0 0 191.296 0.625 10 0 ACAERN Nc1cc(Nn2cccc2)ncn1 165107380 344258437 /nfs/dbraw/zinc/25/84/37/344258437.db2.gz SLCPHMNPDOHXPY-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN CC(C)(CO)CN1CCNC1=O 165104437 344258518 /nfs/dbraw/zinc/25/85/18/344258518.db2.gz WEJJZUPLXTUVKK-UHFFFAOYSA-N 0 0 172.228 0.030 10 0 ACAERN CCn1cnc(Cl)c(OC)c1=O 165111697 344258636 /nfs/dbraw/zinc/25/86/36/344258636.db2.gz AWANKHVFGHAMNA-UHFFFAOYSA-N 0 0 188.614 0.925 10 0 ACAERN CCCNc1ncc[nH]c1=O 165164119 344258889 /nfs/dbraw/zinc/25/88/89/344258889.db2.gz TZVUHSJJRTUBEP-UHFFFAOYSA-N 0 0 153.185 0.592 10 0 ACAERN CCC(=O)[C@](C)(O)C(C)=O 165154909 344258921 /nfs/dbraw/zinc/25/89/21/344258921.db2.gz SLYDJSDCGPHRFV-SSDOTTSWSA-N 0 0 144.170 0.306 10 0 ACAERN C[C@@H](O)C[C@@H](C)NC(=O)C(F)(F)F 165154963 344259000 /nfs/dbraw/zinc/25/90/00/344259000.db2.gz JWXLEBCABUDDPX-RFZPGFLSSA-N 0 0 199.172 0.824 10 0 ACAERN C[C@H](O)C[C@H](C)NC(=O)C(F)(F)F 165155080 344259073 /nfs/dbraw/zinc/25/90/73/344259073.db2.gz JWXLEBCABUDDPX-WHFBIAKZSA-N 0 0 199.172 0.824 10 0 ACAERN C[C@@H](C[C@@H](C)O)NC(=O)C(F)(F)F 165154871 344259094 /nfs/dbraw/zinc/25/90/94/344259094.db2.gz JWXLEBCABUDDPX-CRCLSJGQSA-N 0 0 199.172 0.824 10 0 ACAERN C[C@H](O)C[C@@H](C)NC(=O)C(F)(F)F 165155199 344259124 /nfs/dbraw/zinc/25/91/24/344259124.db2.gz JWXLEBCABUDDPX-UHNVWZDZSA-N 0 0 199.172 0.824 10 0 ACAERN O=c1[nH]ccnc1NCC(F)(F)F 165173908 344259619 /nfs/dbraw/zinc/25/96/19/344259619.db2.gz WHPQQKPVRISOMS-UHFFFAOYSA-N 0 0 193.128 0.744 10 0 ACAERN O=c1cc(NCC(F)(F)F)nc[nH]1 165174060 344259640 /nfs/dbraw/zinc/25/96/40/344259640.db2.gz RTXHTHADFFIABA-UHFFFAOYSA-N 0 0 193.128 0.744 10 0 ACAERN CC1(C)C[C@H]1Nc1cc(=O)[nH]cn1 165220399 344260112 /nfs/dbraw/zinc/26/01/12/344260112.db2.gz XLHOSLVKNGMZPC-ZCFIWIBFSA-N 0 0 179.223 0.980 10 0 ACAERN C[C@H](O)C[C@@H](C)N1C(=O)C=CC1=O 165219277 344260118 /nfs/dbraw/zinc/26/01/18/344260118.db2.gz FJOVKTGERVOVGA-RQJHMYQMSA-N 0 0 183.207 0.071 10 0 ACAERN C[C@@H](O)C[C@@H](C)N1C(=O)C=CC1=O 165219053 344260131 /nfs/dbraw/zinc/26/01/31/344260131.db2.gz FJOVKTGERVOVGA-RNFRBKRXSA-N 0 0 183.207 0.071 10 0 ACAERN C[C@H](O)C[C@H](C)N1C(=O)C=CC1=O 165219165 344260141 /nfs/dbraw/zinc/26/01/41/344260141.db2.gz FJOVKTGERVOVGA-BQBZGAKWSA-N 0 0 183.207 0.071 10 0 ACAERN [NH3+]CCc1csc(-c2cn[nH]n2)n1 165239838 344260543 /nfs/dbraw/zinc/26/05/43/344260543.db2.gz SITBZKNUDGLTSE-UHFFFAOYSA-N 0 0 195.251 0.429 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cc(=O)[nH]cn1 165250946 344260596 /nfs/dbraw/zinc/26/05/96/344260596.db2.gz BCSOHSJITRRQJG-RITPCOANSA-N 0 0 165.196 0.590 10 0 ACAERN Nc1cc(F)cc(C(=O)NCCO)c1 165241627 344260644 /nfs/dbraw/zinc/26/06/44/344260644.db2.gz SSWQNZXMAHNMMS-UHFFFAOYSA-N 0 0 198.197 0.130 10 0 ACAERN C[C@H]1C[C@H]1Nc1cc(=O)[nH]cn1 165251301 344260894 /nfs/dbraw/zinc/26/08/94/344260894.db2.gz BCSOHSJITRRQJG-NTSWFWBYSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cc(=O)[nH]cn1 165251170 344260902 /nfs/dbraw/zinc/26/09/02/344260902.db2.gz BCSOHSJITRRQJG-PHDIDXHHSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cc(=O)[nH]cn1 165251060 344260929 /nfs/dbraw/zinc/26/09/29/344260929.db2.gz BCSOHSJITRRQJG-WDSKDSINSA-N 0 0 165.196 0.590 10 0 ACAERN Cc1nc(NC2CC(O)C2)cc(=O)[nH]1 165298479 344261354 /nfs/dbraw/zinc/26/13/54/344261354.db2.gz DSFUYJXMEGRWHQ-UHFFFAOYSA-N 0 0 195.222 0.426 10 0 ACAERN O=c1[nH]ccnc1NCc1ncc[nH]1 165286205 344261431 /nfs/dbraw/zinc/26/14/31/344261431.db2.gz QJDOOXJSCPWRIZ-UHFFFAOYSA-N 0 0 191.194 0.105 10 0 ACAERN O=c1cc(NCC(F)F)nc[nH]1 165316043 344261918 /nfs/dbraw/zinc/26/19/18/344261918.db2.gz YRWZGBRTZIBJDU-UHFFFAOYSA-N 0 0 175.138 0.447 10 0 ACAERN OCc1ccnc(OC2COC2)c1 165321207 344262012 /nfs/dbraw/zinc/26/20/12/344262012.db2.gz MHUPSHLCVXAZMP-UHFFFAOYSA-N 0 0 181.191 0.352 10 0 ACAERN C[C@@H]1C[C@H]1CNc1ncc[nH]c1=O 165343052 344262216 /nfs/dbraw/zinc/26/22/16/344262216.db2.gz KTOXQRAOYILPCW-RQJHMYQMSA-N 0 0 179.223 0.838 10 0 ACAERN C[C@H]1C[C@@H]1CNc1ncc[nH]c1=O 165342917 344262258 /nfs/dbraw/zinc/26/22/58/344262258.db2.gz KTOXQRAOYILPCW-NKWVEPMBSA-N 0 0 179.223 0.838 10 0 ACAERN COCC(C)(C)Nc1cc(=O)[nH]cn1 165335983 344262259 /nfs/dbraw/zinc/26/22/59/344262259.db2.gz LUERRGWNPGGLRG-UHFFFAOYSA-N 0 0 197.238 0.607 10 0 ACAERN C[C@H]1C[C@H]1CNc1ncc[nH]c1=O 165343158 344262263 /nfs/dbraw/zinc/26/22/63/344262263.db2.gz KTOXQRAOYILPCW-BQBZGAKWSA-N 0 0 179.223 0.838 10 0 ACAERN O=c1cc(NCC2CC2)cn[nH]1 165355266 344262548 /nfs/dbraw/zinc/26/25/48/344262548.db2.gz JUXSIGHEPVUXTE-UHFFFAOYSA-N 0 0 165.196 0.592 10 0 ACAERN CC[C@H](C)Nc1cn[nH]c(=O)c1 165354346 344262573 /nfs/dbraw/zinc/26/25/73/344262573.db2.gz SFHFZKLZFIUKSX-LURJTMIESA-N 0 0 167.212 0.980 10 0 ACAERN O=c1cc(NC2CC2)cn[nH]1 165354476 344262595 /nfs/dbraw/zinc/26/25/95/344262595.db2.gz JPGMKSQTYHHXSF-UHFFFAOYSA-N 0 0 151.169 0.344 10 0 ACAERN C[C@H](Nc1cn[nH]c(=O)c1)C1CC1 165363898 344262599 /nfs/dbraw/zinc/26/25/99/344262599.db2.gz KQGLWKMJCKYORU-LURJTMIESA-N 0 0 179.223 0.980 10 0 ACAERN O=c1cc(NCC2CCC2)cn[nH]1 165361483 344262602 /nfs/dbraw/zinc/26/26/02/344262602.db2.gz KWFAKQFHNPCMLT-UHFFFAOYSA-N 0 0 179.223 0.982 10 0 ACAERN CC1CC(Nc2cc(=O)[nH]cn2)C1 165351077 344262631 /nfs/dbraw/zinc/26/26/31/344262631.db2.gz LOFWGGNRJNSMPS-UHFFFAOYSA-N 0 0 179.223 0.980 10 0 ACAERN O=c1cc(NCC(F)(F)F)cn[nH]1 165356889 344262636 /nfs/dbraw/zinc/26/26/36/344262636.db2.gz JKYZOASVFLTMCW-UHFFFAOYSA-N 0 0 193.128 0.744 10 0 ACAERN CC(C)Nc1cn[nH]c(=O)c1 165353974 344262657 /nfs/dbraw/zinc/26/26/57/344262657.db2.gz CRWYULQXRQSBCA-UHFFFAOYSA-N 0 0 153.185 0.590 10 0 ACAERN CC1CC(Nc2ncc[nH]c2=O)C1 165350827 344262674 /nfs/dbraw/zinc/26/26/74/344262674.db2.gz WFKAVGGDPPVZOQ-UHFFFAOYSA-N 0 0 179.223 0.980 10 0 ACAERN CC(C)CNc1cn[nH]c(=O)c1 165354586 344262692 /nfs/dbraw/zinc/26/26/92/344262692.db2.gz PYXPZNJJHULAKK-UHFFFAOYSA-N 0 0 167.212 0.838 10 0 ACAERN CC[C@@H](C)Nc1cn[nH]c(=O)c1 165354223 344262701 /nfs/dbraw/zinc/26/27/01/344262701.db2.gz SFHFZKLZFIUKSX-ZCFIWIBFSA-N 0 0 167.212 0.980 10 0 ACAERN CCCNc1cn[nH]c(=O)c1 165353844 344262744 /nfs/dbraw/zinc/26/27/44/344262744.db2.gz VYYQTJDAZUQRQB-UHFFFAOYSA-N 0 0 153.185 0.592 10 0 ACAERN C[C@@H](Nc1cn[nH]c(=O)c1)C1CC1 165364001 344262746 /nfs/dbraw/zinc/26/27/46/344262746.db2.gz KQGLWKMJCKYORU-ZCFIWIBFSA-N 0 0 179.223 0.980 10 0 ACAERN CC1(C)C[C@@H]1Nc1cn[nH]c(=O)c1 165373070 344262947 /nfs/dbraw/zinc/26/29/47/344262947.db2.gz WUCSONRFBAOLFR-ZETCQYMHSA-N 0 0 179.223 0.980 10 0 ACAERN CC1(C)C[C@H]1Nc1cn[nH]c(=O)c1 165373177 344263032 /nfs/dbraw/zinc/26/30/32/344263032.db2.gz WUCSONRFBAOLFR-SSDOTTSWSA-N 0 0 179.223 0.980 10 0 ACAERN C[C@H]1C[C@H]1Nc1cn[nH]c(=O)c1 165385236 344263034 /nfs/dbraw/zinc/26/30/34/344263034.db2.gz SMCFXGWHHOTYGX-CAHLUQPWSA-N 0 0 165.196 0.590 10 0 ACAERN CC(C)(C)Nc1cc(=O)[nH]cn1 165408987 344263131 /nfs/dbraw/zinc/26/31/31/344263131.db2.gz XKGWWZCTZFDJCQ-UHFFFAOYSA-N 0 0 167.212 0.980 10 0 ACAERN Cc1cn(C)[nH]c1=O 165377113 344263142 /nfs/dbraw/zinc/26/31/42/344263142.db2.gz POYXMTCMZAMQAW-UHFFFAOYSA-N 0 0 112.132 0.022 10 0 ACAERN CCN(C)c1cc(=O)[nH]cn1 165381719 344263164 /nfs/dbraw/zinc/26/31/64/344263164.db2.gz RJMHPHQBWZWDPY-UHFFFAOYSA-N 0 0 153.185 0.226 10 0 ACAERN CC(C)(C)Nc1ncc[nH]c1=O 165408716 344263179 /nfs/dbraw/zinc/26/31/79/344263179.db2.gz SLZWPQNXOGAHBJ-UHFFFAOYSA-N 0 0 167.212 0.980 10 0 ACAERN O=c1cc(NCC(F)F)cn[nH]1 165409963 344263287 /nfs/dbraw/zinc/26/32/87/344263287.db2.gz YKVZYZLCJVWCFK-UHFFFAOYSA-N 0 0 175.138 0.447 10 0 ACAERN Cc1nc(N2CC[C@@H](O)C2)cc(=O)[nH]1 165410088 344263398 /nfs/dbraw/zinc/26/33/98/344263398.db2.gz OVGAZUFHUOKZHM-SSDOTTSWSA-N 0 0 195.222 0.062 10 0 ACAERN CNc1nc([C@@H]2COCCN2)cs1 165422594 344263407 /nfs/dbraw/zinc/26/34/07/344263407.db2.gz UGIDGRYTCISNTK-LURJTMIESA-N 0 0 199.279 0.846 10 0 ACAERN C[C@H]1C[C@@H]1CNc1cn[nH]c(=O)c1 165418942 344263425 /nfs/dbraw/zinc/26/34/25/344263425.db2.gz MSZFAVLKQVJVSU-NKWVEPMBSA-N 0 0 179.223 0.838 10 0 ACAERN CC1CC(Nc2cn[nH]c(=O)c2)C1 165421216 344263427 /nfs/dbraw/zinc/26/34/27/344263427.db2.gz IOHOGKFLTNGSNW-UHFFFAOYSA-N 0 0 179.223 0.980 10 0 ACAERN CNc1nc([C@H]2COCCN2)cs1 165422684 344263475 /nfs/dbraw/zinc/26/34/75/344263475.db2.gz UGIDGRYTCISNTK-ZCFIWIBFSA-N 0 0 199.279 0.846 10 0 ACAERN COCC(C)(C)Nc1cn[nH]c(=O)c1 165417258 344263513 /nfs/dbraw/zinc/26/35/13/344263513.db2.gz BPIUQHZLQHLQTJ-UHFFFAOYSA-N 0 0 197.238 0.607 10 0 ACAERN C[C@@H]1C[C@H]1CNc1cn[nH]c(=O)c1 165419068 344263516 /nfs/dbraw/zinc/26/35/16/344263516.db2.gz MSZFAVLKQVJVSU-RQJHMYQMSA-N 0 0 179.223 0.838 10 0 ACAERN C[C@H]1C[C@H]1CNc1cn[nH]c(=O)c1 165419175 344263578 /nfs/dbraw/zinc/26/35/78/344263578.db2.gz MSZFAVLKQVJVSU-BQBZGAKWSA-N 0 0 179.223 0.838 10 0 ACAERN COc1ccc2c[n+]([O-])cnc2c1 165425904 344263581 /nfs/dbraw/zinc/26/35/81/344263581.db2.gz CSOOPCCBJCNNDY-UHFFFAOYSA-N 0 0 176.175 0.877 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1cn[nH]c(=O)c1 165418813 344263586 /nfs/dbraw/zinc/26/35/86/344263586.db2.gz MSZFAVLKQVJVSU-RNFRBKRXSA-N 0 0 179.223 0.838 10 0 ACAERN CC1C[C@H]2C(=O)NC(=O)[C@@H]2C1 165427811 344263925 /nfs/dbraw/zinc/26/39/25/344263925.db2.gz YCYOHCOTOYRUHF-PHDIDXHHSA-N 0 0 153.181 0.305 10 0 ACAERN NS(=O)(=O)c1ccccc1NO 165434535 344263988 /nfs/dbraw/zinc/26/39/88/344263988.db2.gz FCCXTSLOPGEBDC-UHFFFAOYSA-N 0 0 188.208 0.135 10 0 ACAERN Nc1nc([C@@H]2COCCN2)cs1 165444696 344264031 /nfs/dbraw/zinc/26/40/31/344264031.db2.gz YHMXRVJLCDVYRP-YFKPBYRVSA-N 0 0 185.252 0.386 10 0 ACAERN Nc1nc(Cl)c2c(n1)NCC2 165430522 344264074 /nfs/dbraw/zinc/26/40/74/344264074.db2.gz NSNDUVFXZPMJPQ-UHFFFAOYSA-N 0 0 170.603 0.680 10 0 ACAERN CC1C[C@@H]2C(=O)NC(=O)[C@H]2C1 165428080 344264094 /nfs/dbraw/zinc/26/40/94/344264094.db2.gz YCYOHCOTOYRUHF-WDSKDSINSA-N 0 0 153.181 0.305 10 0 ACAERN CCN(C)c1cn[nH]c(=O)c1 165453207 344264400 /nfs/dbraw/zinc/26/44/00/344264400.db2.gz YAJCAUNHOMQONJ-UHFFFAOYSA-N 0 0 153.185 0.226 10 0 ACAERN Fc1cc(OC2COC2)ncn1 165469359 344264405 /nfs/dbraw/zinc/26/44/05/344264405.db2.gz BIJZEKJHGWSXCL-UHFFFAOYSA-N 0 0 170.143 0.393 10 0 ACAERN C[C@H]1CCN(c2cn[nH]c(=O)c2)C1 165458153 344264429 /nfs/dbraw/zinc/26/44/29/344264429.db2.gz HXTZGCXJDLQTLI-ZETCQYMHSA-N 0 0 179.223 0.616 10 0 ACAERN CC(C)(C)Nc1cn[nH]c(=O)c1 165465125 344264499 /nfs/dbraw/zinc/26/44/99/344264499.db2.gz SMNWVLKQAHBQGI-UHFFFAOYSA-N 0 0 167.212 0.980 10 0 ACAERN Fc1cc(OC2COC2)ccn1 165471344 344264560 /nfs/dbraw/zinc/26/45/60/344264560.db2.gz YBACNUDEQBFCDU-UHFFFAOYSA-N 0 0 169.155 0.998 10 0 ACAERN Nc1nc([C@H]2COCCN2)cs1 165444817 344264591 /nfs/dbraw/zinc/26/45/91/344264591.db2.gz YHMXRVJLCDVYRP-RXMQYKEDSA-N 0 0 185.252 0.386 10 0 ACAERN CCCN(C)c1cn[nH]c(=O)c1 165453482 344264601 /nfs/dbraw/zinc/26/46/01/344264601.db2.gz LAHHDQNMDAWYLI-UHFFFAOYSA-N 0 0 167.212 0.616 10 0 ACAERN Clc1nsnc1OC1COC1 165465185 344264604 /nfs/dbraw/zinc/26/46/04/344264604.db2.gz YPARHSYNUUPFQZ-UHFFFAOYSA-N 0 0 192.627 0.969 10 0 ACAERN Fc1cccc(OC2COC2)n1 165465318 344264608 /nfs/dbraw/zinc/26/46/08/344264608.db2.gz APWUFXYULFOQPT-UHFFFAOYSA-N 0 0 169.155 0.998 10 0 ACAERN C[C@@H]1CCN(c2cn[nH]c(=O)c2)C1 165458033 344264623 /nfs/dbraw/zinc/26/46/23/344264623.db2.gz HXTZGCXJDLQTLI-SSDOTTSWSA-N 0 0 179.223 0.616 10 0 ACAERN NC(=S)CCOC1COC1 165484277 344264911 /nfs/dbraw/zinc/26/49/11/344264911.db2.gz QUAQVLPCEBEXDX-UHFFFAOYSA-N 0 0 161.226 0.078 10 0 ACAERN C[C@H](OC1COC1)C(N)=S 165486971 344264901 /nfs/dbraw/zinc/26/49/01/344264901.db2.gz ZLJWBUKWILZVJJ-BYPYZUCNSA-N 0 0 161.226 0.076 10 0 ACAERN C[C@@H](OC1COC1)C(N)=S 165487085 344264937 /nfs/dbraw/zinc/26/49/37/344264937.db2.gz ZLJWBUKWILZVJJ-SCSAIBSYSA-N 0 0 161.226 0.076 10 0 ACAERN O=c1[nH]ccnc1Nn1cccc1 165489528 344264966 /nfs/dbraw/zinc/26/49/66/344264966.db2.gz HAANVRVIHWXZSB-UHFFFAOYSA-N 0 0 176.179 0.447 10 0 ACAERN C[C@H](C(N)=O)C1CCOCC1 165500240 344265224 /nfs/dbraw/zinc/26/52/24/344265224.db2.gz VPXZMJWVEBYBKV-LURJTMIESA-N 0 0 157.213 0.534 10 0 ACAERN C[C@@H](C(N)=O)C1CCOCC1 165500370 344265000 /nfs/dbraw/zinc/26/50/00/344265000.db2.gz VPXZMJWVEBYBKV-ZCFIWIBFSA-N 0 0 157.213 0.534 10 0 ACAERN CC1(Nc2ncc[nH]c2=O)CC1 165492237 344265051 /nfs/dbraw/zinc/26/50/51/344265051.db2.gz DEOVUSCGBCUYDR-UHFFFAOYSA-N 0 0 165.196 0.734 10 0 ACAERN CS[C@H](C)CNc1ncc[nH]c1=O 165491560 344265178 /nfs/dbraw/zinc/26/51/78/344265178.db2.gz IIIJNZNXDPFWMV-ZCFIWIBFSA-N 0 0 199.279 0.933 10 0 ACAERN Nc1nc(COC2COC2)cs1 165490658 344265211 /nfs/dbraw/zinc/26/52/11/344265211.db2.gz PVLATTCSHPRXNU-UHFFFAOYSA-N 0 0 186.236 0.641 10 0 ACAERN CS[C@@H](C)CNc1ncc[nH]c1=O 165491439 344265228 /nfs/dbraw/zinc/26/52/28/344265228.db2.gz IIIJNZNXDPFWMV-LURJTMIESA-N 0 0 199.279 0.933 10 0 ACAERN CN(C)n1nc2ccccc2n1 165511965 344265665 /nfs/dbraw/zinc/26/56/65/344265665.db2.gz BTNCXYKCZGGEBJ-UHFFFAOYSA-N 0 0 162.196 0.629 10 0 ACAERN O=C(OC1COC1)[C@H]1CCCCN1 165537233 344265979 /nfs/dbraw/zinc/26/59/79/344265979.db2.gz METLKSGBEVFZSJ-MRVPVSSYSA-N 0 0 185.223 0.071 10 0 ACAERN Nc1cccc(C(=O)OC2COC2)n1 165544712 344265999 /nfs/dbraw/zinc/26/59/99/344265999.db2.gz FVAIRJZYDYBGID-UHFFFAOYSA-N 0 0 194.190 0.219 10 0 ACAERN COC(=O)c1ccnc(F)n1 165552214 344266046 /nfs/dbraw/zinc/26/60/46/344266046.db2.gz YSYMXRAUYDSKAU-UHFFFAOYSA-N 0 0 156.116 0.402 10 0 ACAERN COC(=O)c1cnc(F)nc1 165555621 344266057 /nfs/dbraw/zinc/26/60/57/344266057.db2.gz FTDYXHNAQVLTHE-UHFFFAOYSA-N 0 0 156.116 0.402 10 0 ACAERN Nc1cnccc1C(=O)OC1COC1 165546260 344266089 /nfs/dbraw/zinc/26/60/89/344266089.db2.gz TYOWNLCHACKUEH-UHFFFAOYSA-N 0 0 194.190 0.219 10 0 ACAERN O=C(OC1COC1)[C@@H]1CCCCN1 165537488 344266188 /nfs/dbraw/zinc/26/61/88/344266188.db2.gz METLKSGBEVFZSJ-QMMMGPOBSA-N 0 0 185.223 0.071 10 0 ACAERN Cc1nccn1-c1ncc[nH]c1=O 165594031 344266339 /nfs/dbraw/zinc/26/63/39/344266339.db2.gz DPHDVNOPIIHCDB-UHFFFAOYSA-N 0 0 176.179 0.264 10 0 ACAERN CO/C=C(/OC)C(=O)OC 165573393 344266346 /nfs/dbraw/zinc/26/63/46/344266346.db2.gz ARAAEOVPYNZIKA-SNAWJCMRSA-N 0 0 146.142 0.294 10 0 ACAERN O=C1CCC[C@H](OC2COC2)C1 165585613 344266436 /nfs/dbraw/zinc/26/64/36/344266436.db2.gz NPPHAEMWZWOKIA-QMMMGPOBSA-N 0 0 170.208 0.914 10 0 ACAERN CC(=O)[C@H](C)OC1COC1 165579780 344266526 /nfs/dbraw/zinc/26/65/26/344266526.db2.gz SHWXPMKEURIXTJ-LURJTMIESA-N 0 0 144.170 0.379 10 0 ACAERN O=C1CC[C@H](OC2COC2)C1 165577711 344266531 /nfs/dbraw/zinc/26/65/31/344266531.db2.gz XBELSTHLQNUYKP-ZETCQYMHSA-N 0 0 156.181 0.523 10 0 ACAERN CC(=O)[C@@H](C)OC1COC1 165579912 344266536 /nfs/dbraw/zinc/26/65/36/344266536.db2.gz SHWXPMKEURIXTJ-ZCFIWIBFSA-N 0 0 144.170 0.379 10 0 ACAERN OCc1cc(OC2COC2)ccn1 165595370 344266599 /nfs/dbraw/zinc/26/65/99/344266599.db2.gz LWQBJBKRSGHBGY-UHFFFAOYSA-N 0 0 181.191 0.352 10 0 ACAERN O=C1CC[C@@H](OC2COC2)C1 165577585 344266611 /nfs/dbraw/zinc/26/66/11/344266611.db2.gz XBELSTHLQNUYKP-SSDOTTSWSA-N 0 0 156.181 0.523 10 0 ACAERN CCOC(=O)CN1C=CN(C)C1 165579640 344266615 /nfs/dbraw/zinc/26/66/15/344266615.db2.gz IRVZJEASLXDUDH-UHFFFAOYSA-N 0 0 170.212 0.226 10 0 ACAERN Nc1ccc(C(=O)OC2COC2)cn1 165564690 344266627 /nfs/dbraw/zinc/26/66/27/344266627.db2.gz FVXZJIAZIRNNDS-UHFFFAOYSA-N 0 0 194.190 0.219 10 0 ACAERN O[C@H]1CCC[C@@H]1OC1COC1 165626796 344266814 /nfs/dbraw/zinc/26/68/14/344266814.db2.gz UIEFIEFGLQJKBA-YUMQZZPRSA-N 0 0 158.197 0.315 10 0 ACAERN C[C@@H](O)[C@@H](C)OC1COC1 165612977 344266848 /nfs/dbraw/zinc/26/68/48/344266848.db2.gz PGTOWSYYMLZJOZ-PHDIDXHHSA-N 0 0 146.186 0.171 10 0 ACAERN OC/C=C\CCC1OCCO1 165604522 344266910 /nfs/dbraw/zinc/26/69/10/344266910.db2.gz UNTBGDBBOXHHSB-IWQZZHSRSA-N 0 0 158.197 0.688 10 0 ACAERN C[C@H](O)[C@H](C)OC1COC1 165613078 344266938 /nfs/dbraw/zinc/26/69/38/344266938.db2.gz PGTOWSYYMLZJOZ-WDSKDSINSA-N 0 0 146.186 0.171 10 0 ACAERN COC1C(=O)NC=NC1=S 165601573 344266972 /nfs/dbraw/zinc/26/69/72/344266972.db2.gz CXPQWQPKRAPDRW-UHFFFAOYSA-N 0 0 158.182 0.067 10 0 ACAERN O[C@@H]1CCC[C@H](OC2COC2)C1 165623336 344266984 /nfs/dbraw/zinc/26/69/84/344266984.db2.gz UVVRHPVPJWLBJR-SFYZADRCSA-N 0 0 172.224 0.705 10 0 ACAERN C[C@H](O)[C@@H](C)OC1COC1 165612858 344267049 /nfs/dbraw/zinc/26/70/49/344267049.db2.gz PGTOWSYYMLZJOZ-NTSWFWBYSA-N 0 0 146.186 0.171 10 0 ACAERN OC/C=C/CCC1OCCO1 165605163 344267058 /nfs/dbraw/zinc/26/70/58/344267058.db2.gz UNTBGDBBOXHHSB-HNQUOIGGSA-N 0 0 158.197 0.688 10 0 ACAERN O[C@H]1CCC[C@H](OC2COC2)C1 165623212 344267062 /nfs/dbraw/zinc/26/70/62/344267062.db2.gz UVVRHPVPJWLBJR-YUMQZZPRSA-N 0 0 172.224 0.705 10 0 ACAERN C[C@H](OC1COC1)[C@@H](C)O 165613210 344267082 /nfs/dbraw/zinc/26/70/82/344267082.db2.gz PGTOWSYYMLZJOZ-RITPCOANSA-N 0 0 146.186 0.171 10 0 ACAERN O[C@@H]1CCC[C@H]1OC1COC1 165626681 344267092 /nfs/dbraw/zinc/26/70/92/344267092.db2.gz UIEFIEFGLQJKBA-HTQZYQBOSA-N 0 0 158.197 0.315 10 0 ACAERN [NH3+]CCNc1cc(=O)[nH]c(C2CC2)n1 165686134 344267451 /nfs/dbraw/zinc/26/74/51/344267451.db2.gz HZYWONWCGXBPMS-UHFFFAOYSA-N 0 0 194.238 0.018 10 0 ACAERN Cc1nc(NCCC[NH3+])cc(=O)[nH]1 165688230 344267590 /nfs/dbraw/zinc/26/75/90/344267590.db2.gz DXEJVIFXMNYSEL-UHFFFAOYSA-N 0 0 182.227 0.251 10 0 ACAERN Nc1ccnc(-c2cn[nH]c2)n1 165670476 344267596 /nfs/dbraw/zinc/26/75/96/344267596.db2.gz RPTXDVOQMMEBRR-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN CCc1nc(NC2CC2)cc(=O)[nH]1 165701683 344267745 /nfs/dbraw/zinc/26/77/45/344267745.db2.gz UHDQKUQDBSBJBP-UHFFFAOYSA-N 0 0 179.223 0.907 10 0 ACAERN O=c1cc(NCc2ccco2)nc[nH]1 165698915 344267835 /nfs/dbraw/zinc/26/78/35/344267835.db2.gz VBPGNOPYERYEAV-UHFFFAOYSA-N 0 0 191.190 0.975 10 0 ACAERN Nc1c(NCC2CC2)nc[nH]c1=O 165706493 344267872 /nfs/dbraw/zinc/26/78/72/344267872.db2.gz PQTWNYMCSLLAGN-UHFFFAOYSA-N 0 0 180.211 0.174 10 0 ACAERN COc1c(NC2CC2)nc[nH]c1=O 165702364 344267875 /nfs/dbraw/zinc/26/78/75/344267875.db2.gz NZQCEHOHSGBLIP-UHFFFAOYSA-N 0 0 181.195 0.353 10 0 ACAERN CC[C@@H](C)Nc1nc[nH]c(=O)c1OC 165701404 344267887 /nfs/dbraw/zinc/26/78/87/344267887.db2.gz JQJSKIMERXFHQF-ZCFIWIBFSA-N 0 0 197.238 0.989 10 0 ACAERN CCC(CC)Nc1nc[nH]c(=O)c1N 165704156 344267903 /nfs/dbraw/zinc/26/79/03/344267903.db2.gz HTNQFTKYJKCSOS-UHFFFAOYSA-N 0 0 196.254 0.953 10 0 ACAERN COc1c(NC(C)C)nc[nH]c1=O 165698630 344267957 /nfs/dbraw/zinc/26/79/57/344267957.db2.gz KAIBZUCXIWZRPG-UHFFFAOYSA-N 0 0 183.211 0.599 10 0 ACAERN CC(C)CNc1nc[nH]c(=O)c1N 165702640 344268000 /nfs/dbraw/zinc/26/80/00/344268000.db2.gz FEFSLONXENXULT-UHFFFAOYSA-N 0 0 182.227 0.420 10 0 ACAERN CC[C@H](C)Nc1nc[nH]c(=O)c1OC 165701534 344268006 /nfs/dbraw/zinc/26/80/06/344268006.db2.gz JQJSKIMERXFHQF-LURJTMIESA-N 0 0 197.238 0.989 10 0 ACAERN CC(C)[C@H](C)Nc1nc[nH]c(=O)c1N 165722376 344268363 /nfs/dbraw/zinc/26/83/63/344268363.db2.gz YSVRGTJOXNDIFI-LURJTMIESA-N 0 0 196.254 0.809 10 0 ACAERN CCc1nc(NC[C@H](C)O)cc(=O)[nH]1 165732002 344268376 /nfs/dbraw/zinc/26/83/76/344268376.db2.gz NCLJJEWEOYRCCS-LURJTMIESA-N 0 0 197.238 0.125 10 0 ACAERN CC(C)[C@@H](C)Nc1nc[nH]c(=O)c1N 165722250 344268386 /nfs/dbraw/zinc/26/83/86/344268386.db2.gz YSVRGTJOXNDIFI-ZCFIWIBFSA-N 0 0 196.254 0.809 10 0 ACAERN Nc1c(NCC2CCC2)nc[nH]c1=O 165725397 344268393 /nfs/dbraw/zinc/26/83/93/344268393.db2.gz WGNZRBHRTVEEOP-UHFFFAOYSA-N 0 0 194.238 0.564 10 0 ACAERN CCc1nc(NC[C@@H](C)O)cc(=O)[nH]1 165731878 344268406 /nfs/dbraw/zinc/26/84/06/344268406.db2.gz NCLJJEWEOYRCCS-ZCFIWIBFSA-N 0 0 197.238 0.125 10 0 ACAERN CC(C)(C)CNc1nc[nH]c(=O)c1N 165763319 344268894 /nfs/dbraw/zinc/26/88/94/344268894.db2.gz PJWJLKPKFAGOLQ-UHFFFAOYSA-N 0 0 196.254 0.810 10 0 ACAERN CNC(=O)C(=O)OC(C)(C)C 167731547 344312997 /nfs/dbraw/zinc/31/29/97/344312997.db2.gz FMFKIFGVEBLTTB-UHFFFAOYSA-N 0 0 159.185 0.074 10 0 ACAERN C[C@H](O)C[C@@H](C)Nc1cnc(N)cn1 165777216 344269134 /nfs/dbraw/zinc/26/91/34/344269134.db2.gz VIJSBPYXTGQNEV-RQJHMYQMSA-N 0 0 196.254 0.630 10 0 ACAERN C[C@H](O)C[C@@H](C)Nc1cncc(N)n1 165776676 344269147 /nfs/dbraw/zinc/26/91/47/344269147.db2.gz MYUZGXFWJNTWHA-RQJHMYQMSA-N 0 0 196.254 0.630 10 0 ACAERN C[C@@H]1C(=O)N(C2CC2)C(=O)N[C@@H]1C 165780754 344269149 /nfs/dbraw/zinc/26/91/49/344269149.db2.gz XLIMSEIKXSEIRF-NTSWFWBYSA-N 0 0 182.223 0.725 10 0 ACAERN CCCCCS(=O)(=O)CC(N)=O 165771070 344269153 /nfs/dbraw/zinc/26/91/53/344269153.db2.gz CSQRGMMDSKPPHS-UHFFFAOYSA-N 0 0 193.268 0.077 10 0 ACAERN O=C(OC1COC1)c1ccncc1F 165770790 344269175 /nfs/dbraw/zinc/26/91/75/344269175.db2.gz IIXROGJPKXPAEJ-UHFFFAOYSA-N 0 0 197.165 0.776 10 0 ACAERN CC(C)N1C(=O)N[C@@H](C)[C@@H](C)C1=O 165778400 344269183 /nfs/dbraw/zinc/26/91/83/344269183.db2.gz BOVCROCMWLUKDK-RQJHMYQMSA-N 0 0 184.239 0.971 10 0 ACAERN C[C@H](O)C[C@H](C)Nc1cnc(N)cn1 165777074 344269199 /nfs/dbraw/zinc/26/91/99/344269199.db2.gz VIJSBPYXTGQNEV-BQBZGAKWSA-N 0 0 196.254 0.630 10 0 ACAERN C[C@@H](O)C[C@@H](C)Nc1cnc(N)cn1 165776940 344269207 /nfs/dbraw/zinc/26/92/07/344269207.db2.gz VIJSBPYXTGQNEV-RNFRBKRXSA-N 0 0 196.254 0.630 10 0 ACAERN O=C1CC(OC2COC2)C1 165786443 344269210 /nfs/dbraw/zinc/26/92/10/344269210.db2.gz HKIQGSGGBYVWNM-UHFFFAOYSA-N 0 0 142.154 0.133 10 0 ACAERN CCN1C(=O)N[C@@H](C)[C@H](C)C1=O 165782040 344269215 /nfs/dbraw/zinc/26/92/15/344269215.db2.gz GSHQFOKSIODKGM-WDSKDSINSA-N 0 0 170.212 0.583 10 0 ACAERN C[C@@H](O)C[C@@H](C)Nc1cncc(N)n1 165776416 344269218 /nfs/dbraw/zinc/26/92/18/344269218.db2.gz MYUZGXFWJNTWHA-RNFRBKRXSA-N 0 0 196.254 0.630 10 0 ACAERN CC(C)N1C(=O)N[C@@H](C)[C@H](C)C1=O 165778531 344269229 /nfs/dbraw/zinc/26/92/29/344269229.db2.gz BOVCROCMWLUKDK-BQBZGAKWSA-N 0 0 184.239 0.971 10 0 ACAERN CC1(C)C(=O)C[C@@H]1OC1COC1 165785528 344269230 /nfs/dbraw/zinc/26/92/30/344269230.db2.gz OKKAGZXCULJUSV-QMMMGPOBSA-N 0 0 170.208 0.769 10 0 ACAERN CCN1C(=O)N[C@@H](C)[C@@H](C)C1=O 165781919 344269254 /nfs/dbraw/zinc/26/92/54/344269254.db2.gz GSHQFOKSIODKGM-RITPCOANSA-N 0 0 170.212 0.583 10 0 ACAERN CCCN1C(=O)N[C@@H](C)[C@H](C)C1=O 165781558 344269303 /nfs/dbraw/zinc/26/93/03/344269303.db2.gz KWMAYIKJXBKKKZ-BQBZGAKWSA-N 0 0 184.239 0.973 10 0 ACAERN CCN1C(=O)N[C@H](C)[C@H](C)C1=O 165782292 344269306 /nfs/dbraw/zinc/26/93/06/344269306.db2.gz GSHQFOKSIODKGM-NTSWFWBYSA-N 0 0 170.212 0.583 10 0 ACAERN C[C@@H](C[C@@H](C)O)Nc1cnc(N)cn1 165776817 344269316 /nfs/dbraw/zinc/26/93/16/344269316.db2.gz VIJSBPYXTGQNEV-NKWVEPMBSA-N 0 0 196.254 0.630 10 0 ACAERN C[C@@H]1NC(=O)N(C2CC2)C(=O)[C@@H]1C 165780377 344269321 /nfs/dbraw/zinc/26/93/21/344269321.db2.gz XLIMSEIKXSEIRF-RITPCOANSA-N 0 0 182.223 0.725 10 0 ACAERN CCCN1C(=O)N[C@@H](C)[C@@H](C)C1=O 165781419 344269323 /nfs/dbraw/zinc/26/93/23/344269323.db2.gz KWMAYIKJXBKKKZ-RQJHMYQMSA-N 0 0 184.239 0.973 10 0 ACAERN C[C@@H]1NC(=O)N(C)C(=O)[C@H]1C 165780007 344269326 /nfs/dbraw/zinc/26/93/26/344269326.db2.gz YWYHUGXRIDPTHE-WHFBIAKZSA-N 0 0 156.185 0.193 10 0 ACAERN C[C@@H]1NC(=O)N(C)C(=O)[C@@H]1C 165779893 344269339 /nfs/dbraw/zinc/26/93/39/344269339.db2.gz YWYHUGXRIDPTHE-UHNVWZDZSA-N 0 0 156.185 0.193 10 0 ACAERN C[C@H](O)C[C@H](C)Nc1cncc(N)n1 165776543 344269345 /nfs/dbraw/zinc/26/93/45/344269345.db2.gz MYUZGXFWJNTWHA-BQBZGAKWSA-N 0 0 196.254 0.630 10 0 ACAERN CCNc1csnn1 165766060 344269349 /nfs/dbraw/zinc/26/93/49/344269349.db2.gz XGJAFEZWQRPSLK-UHFFFAOYSA-N 0 0 129.188 0.970 10 0 ACAERN C[C@H]1NC(=O)N(C)C(=O)[C@@H]1C 165780124 344269352 /nfs/dbraw/zinc/26/93/52/344269352.db2.gz YWYHUGXRIDPTHE-RFZPGFLSSA-N 0 0 156.185 0.193 10 0 ACAERN CC(C)N1C(=O)N[C@H](C)[C@H](C)C1=O 165778796 344269355 /nfs/dbraw/zinc/26/93/55/344269355.db2.gz BOVCROCMWLUKDK-NKWVEPMBSA-N 0 0 184.239 0.971 10 0 ACAERN CC1(C)C(=O)C[C@H]1OC1COC1 165785410 344269372 /nfs/dbraw/zinc/26/93/72/344269372.db2.gz OKKAGZXCULJUSV-MRVPVSSYSA-N 0 0 170.208 0.769 10 0 ACAERN c1c[nH]c(N2CCC2)n1 165776945 344269375 /nfs/dbraw/zinc/26/93/75/344269375.db2.gz JFYVHYPSJPSTIY-UHFFFAOYSA-N 0 0 123.159 0.620 10 0 ACAERN CCCN1C(=O)N[C@H](C)[C@H](C)C1=O 165781799 344269387 /nfs/dbraw/zinc/26/93/87/344269387.db2.gz KWMAYIKJXBKKKZ-NKWVEPMBSA-N 0 0 184.239 0.973 10 0 ACAERN C[C@@H]1C(=O)N(C)C(=O)N[C@@H]1C 165780250 344269410 /nfs/dbraw/zinc/26/94/10/344269410.db2.gz YWYHUGXRIDPTHE-CRCLSJGQSA-N 0 0 156.185 0.193 10 0 ACAERN C[C@@H]1NC(=O)N(C2CC2)C(=O)[C@H]1C 165780498 344269422 /nfs/dbraw/zinc/26/94/22/344269422.db2.gz XLIMSEIKXSEIRF-WDSKDSINSA-N 0 0 182.223 0.725 10 0 ACAERN CC(C)N1C(=O)N[C@H](C)[C@@H](C)C1=O 165778666 344269433 /nfs/dbraw/zinc/26/94/33/344269433.db2.gz BOVCROCMWLUKDK-RNFRBKRXSA-N 0 0 184.239 0.971 10 0 ACAERN CCN1C(=O)N[C@H](C)[C@@H](C)C1=O 165782165 344269440 /nfs/dbraw/zinc/26/94/40/344269440.db2.gz GSHQFOKSIODKGM-PHDIDXHHSA-N 0 0 170.212 0.583 10 0 ACAERN C[C@H]1NC(=O)N(C2CC2)C(=O)[C@@H]1C 165780623 344269460 /nfs/dbraw/zinc/26/94/60/344269460.db2.gz XLIMSEIKXSEIRF-PHDIDXHHSA-N 0 0 182.223 0.725 10 0 ACAERN CCCN1C(=O)N[C@H](C)[C@@H](C)C1=O 165781664 344269463 /nfs/dbraw/zinc/26/94/63/344269463.db2.gz KWMAYIKJXBKKKZ-RNFRBKRXSA-N 0 0 184.239 0.973 10 0 ACAERN C[C@@H](C[C@@H](C)O)Nc1cncc(N)n1 165776293 344269467 /nfs/dbraw/zinc/26/94/67/344269467.db2.gz MYUZGXFWJNTWHA-NKWVEPMBSA-N 0 0 196.254 0.630 10 0 ACAERN Cc1cc(OC2COC2)nc(N)n1 165794103 344269618 /nfs/dbraw/zinc/26/96/18/344269618.db2.gz QLNXCFKSPBMLBG-UHFFFAOYSA-N 0 0 181.195 0.145 10 0 ACAERN Nc1cccc(OC2COC2)n1 165792223 344269644 /nfs/dbraw/zinc/26/96/44/344269644.db2.gz BGUPERHJNIQDGO-UHFFFAOYSA-N 0 0 166.180 0.441 10 0 ACAERN Cc1nc(N)cc(OC2COC2)n1 165797325 344269673 /nfs/dbraw/zinc/26/96/73/344269673.db2.gz KQOLBYNOPIRYCO-UHFFFAOYSA-N 0 0 181.195 0.145 10 0 ACAERN CC1(C)C[C@H]1Nc1nc[nH]c(=O)c1N 165789665 344269681 /nfs/dbraw/zinc/26/96/81/344269681.db2.gz LZALAEQRSOKEBW-RXMQYKEDSA-N 0 0 194.238 0.563 10 0 ACAERN Cc1cnc(N)nc1OC1COC1 165793466 344269772 /nfs/dbraw/zinc/26/97/72/344269772.db2.gz LMFFYVGNBCQKPQ-UHFFFAOYSA-N 0 0 181.195 0.145 10 0 ACAERN Cc1c(N)ncnc1OC1COC1 165793334 344269797 /nfs/dbraw/zinc/26/97/97/344269797.db2.gz OEQPMHWEEUKVHG-UHFFFAOYSA-N 0 0 181.195 0.145 10 0 ACAERN CC1(C)C[C@@H]1Nc1nc[nH]c(=O)c1N 165789536 344269846 /nfs/dbraw/zinc/26/98/46/344269846.db2.gz LZALAEQRSOKEBW-YFKPBYRVSA-N 0 0 194.238 0.563 10 0 ACAERN Nc1cncc(OC2COC2)c1 165803710 344270094 /nfs/dbraw/zinc/27/00/94/344270094.db2.gz UBKONXAJFOWVOP-UHFFFAOYSA-N 0 0 166.180 0.441 10 0 ACAERN CNc1cc(OC2COC2)nc(C)n1 165804632 344270095 /nfs/dbraw/zinc/27/00/95/344270095.db2.gz DAWQDMPXVVEPKO-UHFFFAOYSA-N 0 0 195.222 0.604 10 0 ACAERN C[C@H]1C[C@H]1Nc1nc[nH]c(=O)c1N 165801567 344270099 /nfs/dbraw/zinc/27/00/99/344270099.db2.gz ZXWBCDIYFNPUKC-CRCLSJGQSA-N 0 0 180.211 0.172 10 0 ACAERN COc1c(N[C@H]2C[C@@H]2C)nc[nH]c1=O 165803292 344270103 /nfs/dbraw/zinc/27/01/03/344270103.db2.gz PURZVDVDKCKFLA-WDSKDSINSA-N 0 0 195.222 0.599 10 0 ACAERN CCc1nc(N)cc(OC2COC2)n1 165803067 344270135 /nfs/dbraw/zinc/27/01/35/344270135.db2.gz QLANGUUDFHZQQH-UHFFFAOYSA-N 0 0 195.222 0.399 10 0 ACAERN CNc1cc(OC2COC2)ncn1 165803837 344270144 /nfs/dbraw/zinc/27/01/44/344270144.db2.gz BBTBBJMVLWECFW-UHFFFAOYSA-N 0 0 181.195 0.296 10 0 ACAERN CNc1cncc(OC2COC2)c1 165804903 344270151 /nfs/dbraw/zinc/27/01/51/344270151.db2.gz JRNVJIWNOIRVET-UHFFFAOYSA-N 0 0 180.207 0.901 10 0 ACAERN COc1c(N[C@H]2C[C@H]2C)nc[nH]c1=O 165803170 344270178 /nfs/dbraw/zinc/27/01/78/344270178.db2.gz PURZVDVDKCKFLA-RITPCOANSA-N 0 0 195.222 0.599 10 0 ACAERN CNc1cncc(OC2COC2)n1 165806722 344270250 /nfs/dbraw/zinc/27/02/50/344270250.db2.gz CVHJMPSPPBSGFW-UHFFFAOYSA-N 0 0 181.195 0.296 10 0 ACAERN Cc1nc(N)c(C)c(OC2COC2)n1 165800510 344270258 /nfs/dbraw/zinc/27/02/58/344270258.db2.gz GOFQWPIEOWAGNS-UHFFFAOYSA-N 0 0 195.222 0.453 10 0 ACAERN CNc1ncc(F)c(OC2COC2)n1 165804248 344270270 /nfs/dbraw/zinc/27/02/70/344270270.db2.gz SVGIGYDMMLTQBE-UHFFFAOYSA-N 0 0 199.185 0.435 10 0 ACAERN Nc1c(NC2CCC2)nc[nH]c1=O 165800123 344270281 /nfs/dbraw/zinc/27/02/81/344270281.db2.gz IFJQPLUMMOEQGZ-UHFFFAOYSA-N 0 0 180.211 0.317 10 0 ACAERN CNc1cccc(OC2COC2)n1 165799035 344270297 /nfs/dbraw/zinc/27/02/97/344270297.db2.gz JDTADNCNEFHSOX-UHFFFAOYSA-N 0 0 180.207 0.901 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nc[nH]c(=O)c1N 165801199 344270315 /nfs/dbraw/zinc/27/03/15/344270315.db2.gz ZXWBCDIYFNPUKC-UHNVWZDZSA-N 0 0 180.211 0.172 10 0 ACAERN COc1c(N[C@@H]2C[C@H]2C)nc[nH]c1=O 165803429 344270335 /nfs/dbraw/zinc/27/03/35/344270335.db2.gz PURZVDVDKCKFLA-PHDIDXHHSA-N 0 0 195.222 0.599 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nc[nH]c(=O)c1N 165801456 344270350 /nfs/dbraw/zinc/27/03/50/344270350.db2.gz ZXWBCDIYFNPUKC-RFZPGFLSSA-N 0 0 180.211 0.172 10 0 ACAERN COC(=O)Cc1nc2cncnc2[nH]1 165814282 344270773 /nfs/dbraw/zinc/27/07/73/344270773.db2.gz DVNFYFQAQJROQN-UHFFFAOYSA-N 0 0 192.178 0.068 10 0 ACAERN [NH3+][C@H]1CN(Cc2ccccc2)CCO1 165846472 344271107 /nfs/dbraw/zinc/27/11/07/344271107.db2.gz KMYMXLOLAWNFPF-LLVKDONJSA-N 0 0 192.262 0.804 10 0 ACAERN [NH3+][C@@H]1CN(Cc2ccccc2)CCO1 165846334 344271219 /nfs/dbraw/zinc/27/12/19/344271219.db2.gz KMYMXLOLAWNFPF-NSHDSACASA-N 0 0 192.262 0.804 10 0 ACAERN C[C@@H](O)c1nc2cncnc2[nH]1 165876892 344271484 /nfs/dbraw/zinc/27/14/84/344271484.db2.gz SHMGTOJAVPUIPV-SCSAIBSYSA-N 0 0 164.168 0.406 10 0 ACAERN C[C@H](O)c1nc2cncnc2[nH]1 165876773 344271628 /nfs/dbraw/zinc/27/16/28/344271628.db2.gz SHMGTOJAVPUIPV-BYPYZUCNSA-N 0 0 164.168 0.406 10 0 ACAERN Nc1c(NCC(F)F)nc[nH]c1=O 165878345 344272063 /nfs/dbraw/zinc/27/20/63/344272063.db2.gz SUINXUWTXQDZFE-UHFFFAOYSA-N 0 0 190.153 0.029 10 0 ACAERN CCc1nc(NN(C)C)cc(=O)[nH]1 165884395 344272069 /nfs/dbraw/zinc/27/20/69/344272069.db2.gz KRWNTMMGXAMPOY-UHFFFAOYSA-N 0 0 182.227 0.221 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1nc[nH]c(=O)c1N 165896511 344272120 /nfs/dbraw/zinc/27/21/20/344272120.db2.gz UXGBDDAQKRQRPB-PHDIDXHHSA-N 0 0 194.238 0.420 10 0 ACAERN C[C@H](O)[C@H]1CSCC[NH2+]1 165907658 344272293 /nfs/dbraw/zinc/27/22/93/344272293.db2.gz PDJANZVEQHWHFD-NTSWFWBYSA-N 0 0 147.243 0.072 10 0 ACAERN C[C@H]1C[C@H]1CNc1nc[nH]c(=O)c1N 165896828 344272301 /nfs/dbraw/zinc/27/23/01/344272301.db2.gz UXGBDDAQKRQRPB-WDSKDSINSA-N 0 0 194.238 0.420 10 0 ACAERN C[C@@H]1C[C@H]1CNc1nc[nH]c(=O)c1N 165896742 344272324 /nfs/dbraw/zinc/27/23/24/344272324.db2.gz UXGBDDAQKRQRPB-RITPCOANSA-N 0 0 194.238 0.420 10 0 ACAERN C[C@@H](O)[C@H]1CSCC[NH2+]1 165907779 344272350 /nfs/dbraw/zinc/27/23/50/344272350.db2.gz PDJANZVEQHWHFD-PHDIDXHHSA-N 0 0 147.243 0.072 10 0 ACAERN C[C@H]1C[C@@H]1CNc1nc[nH]c(=O)c1N 165896641 344272383 /nfs/dbraw/zinc/27/23/83/344272383.db2.gz UXGBDDAQKRQRPB-NTSWFWBYSA-N 0 0 194.238 0.420 10 0 ACAERN O=C([O-])[C@@H]1NCCc2ccoc21 165909475 344272406 /nfs/dbraw/zinc/27/24/06/344272406.db2.gz DNPZBZHXTMERNX-ZCFIWIBFSA-N 0 0 167.164 0.551 10 0 ACAERN C[C@H](O)[C@@H]1CSCC[NH2+]1 165907415 344272413 /nfs/dbraw/zinc/27/24/13/344272413.db2.gz PDJANZVEQHWHFD-WDSKDSINSA-N 0 0 147.243 0.072 10 0 ACAERN C[C@@H](O)[C@@H]1CSCC[NH2+]1 165907529 344272456 /nfs/dbraw/zinc/27/24/56/344272456.db2.gz PDJANZVEQHWHFD-RITPCOANSA-N 0 0 147.243 0.072 10 0 ACAERN O=C([O-])[C@H]1NCCc2ccoc21 165909353 344272460 /nfs/dbraw/zinc/27/24/60/344272460.db2.gz DNPZBZHXTMERNX-LURJTMIESA-N 0 0 167.164 0.551 10 0 ACAERN C[C@H]1COCCN1c1nc(CO)co1 165958259 344272673 /nfs/dbraw/zinc/27/26/73/344272673.db2.gz VRVWQSKBEDNGTR-ZETCQYMHSA-N 0 0 198.222 0.392 10 0 ACAERN CCN(C)c1nc(CO)co1 165955025 344272686 /nfs/dbraw/zinc/27/26/86/344272686.db2.gz HHPYLVISUKJIDK-UHFFFAOYSA-N 0 0 156.185 0.623 10 0 ACAERN C[C@H]1CN(c2nc(CO)co2)CCO1 165950941 344272768 /nfs/dbraw/zinc/27/27/68/344272768.db2.gz YZJFBPMINXRLGA-ZETCQYMHSA-N 0 0 198.222 0.392 10 0 ACAERN OCc1coc(N2CCOCC2)n1 165949273 344272777 /nfs/dbraw/zinc/27/27/77/344272777.db2.gz TXJGUOBTJLHIBX-UHFFFAOYSA-N 0 0 184.195 0.004 10 0 ACAERN CN(C)c1nc(CO)co1 165953498 344272810 /nfs/dbraw/zinc/27/28/10/344272810.db2.gz UGVPENQQHJAORT-UHFFFAOYSA-N 0 0 142.158 0.233 10 0 ACAERN C=CC(=O)N1CC=CCC1 165959554 344272817 /nfs/dbraw/zinc/27/28/17/344272817.db2.gz JFIGYSVUPVTGIU-UHFFFAOYSA-N 0 0 137.182 0.961 10 0 ACAERN C[C@@H]1CN(c2nc(CO)co2)CCO1 165950806 344272856 /nfs/dbraw/zinc/27/28/56/344272856.db2.gz YZJFBPMINXRLGA-SSDOTTSWSA-N 0 0 198.222 0.392 10 0 ACAERN Cc1nc(NC2(CO)CC2)cc(=O)[nH]1 165966058 344272920 /nfs/dbraw/zinc/27/29/20/344272920.db2.gz OQARXSANSMDIQT-UHFFFAOYSA-N 0 0 195.222 0.427 10 0 ACAERN C[C@@H]1COCCN1c1nc(CO)co1 165958187 344272968 /nfs/dbraw/zinc/27/29/68/344272968.db2.gz VRVWQSKBEDNGTR-SSDOTTSWSA-N 0 0 198.222 0.392 10 0 ACAERN CCc1nccn1-c1nc(CO)co1 165998119 344273127 /nfs/dbraw/zinc/27/31/27/344273127.db2.gz ZGUCQQBGLCJIOJ-UHFFFAOYSA-N 0 0 193.206 0.915 10 0 ACAERN OCc1coc(-n2cccn2)n1 165996309 344273154 /nfs/dbraw/zinc/27/31/54/344273154.db2.gz UGCBHYFZOWUJII-UHFFFAOYSA-N 0 0 165.152 0.353 10 0 ACAERN Cc1nc(C)n(-c2nc(CO)co2)n1 165997980 344273158 /nfs/dbraw/zinc/27/31/58/344273158.db2.gz WJLDDMFSXVZOMA-UHFFFAOYSA-N 0 0 194.194 0.364 10 0 ACAERN O=C([C@H]1CSCN1)N1CC=CCC1 166002123 344273194 /nfs/dbraw/zinc/27/31/94/344273194.db2.gz CJSDBKPLSPSRSY-MRVPVSSYSA-N 0 0 198.291 0.437 10 0 ACAERN O=CNc1ccc(=O)[nH]c1 166005149 344273239 /nfs/dbraw/zinc/27/32/39/344273239.db2.gz LKVOWYZOBHVGAP-UHFFFAOYSA-N 0 0 138.126 0.356 10 0 ACAERN C[C@H](CO)Sc1cc(=O)[nH]cn1 165998525 344273242 /nfs/dbraw/zinc/27/32/42/344273242.db2.gz GSNUFTSKQDLRNK-RXMQYKEDSA-N 0 0 186.236 0.243 10 0 ACAERN C[C@@H]([C@@H](C)O)n1cc(C(C)(C)O)nn1 165982291 344273278 /nfs/dbraw/zinc/27/32/78/344273278.db2.gz ZZRWLWMCHXEFAW-NKWVEPMBSA-N 0 0 199.254 0.447 10 0 ACAERN C[C@@H](O)[C@@H](C)n1cc(C(C)(C)O)nn1 165982392 344273318 /nfs/dbraw/zinc/27/33/18/344273318.db2.gz ZZRWLWMCHXEFAW-RNFRBKRXSA-N 0 0 199.254 0.447 10 0 ACAERN O=C([C@@H]1CSCN1)N1CC=CCC1 166002005 344273333 /nfs/dbraw/zinc/27/33/33/344273333.db2.gz CJSDBKPLSPSRSY-QMMMGPOBSA-N 0 0 198.291 0.437 10 0 ACAERN CN(c1nc(CO)co1)[C@H]1CCOC1 165993531 344273372 /nfs/dbraw/zinc/27/33/72/344273372.db2.gz KSNURUKNPLKKQS-QMMMGPOBSA-N 0 0 198.222 0.392 10 0 ACAERN Cc1ncn(-c2nc(CO)co2)c1C 165998781 344273384 /nfs/dbraw/zinc/27/33/84/344273384.db2.gz LICRRISVLJLSHS-UHFFFAOYSA-N 0 0 193.206 0.969 10 0 ACAERN CN(c1nc(CO)co1)[C@@H]1CCOC1 165993414 344273424 /nfs/dbraw/zinc/27/34/24/344273424.db2.gz KSNURUKNPLKKQS-MRVPVSSYSA-N 0 0 198.222 0.392 10 0 ACAERN C[C@@H](CO)Sc1cc(=O)[nH]cn1 165998392 344273432 /nfs/dbraw/zinc/27/34/32/344273432.db2.gz GSNUFTSKQDLRNK-YFKPBYRVSA-N 0 0 186.236 0.243 10 0 ACAERN C[C@H](O)[C@H](C)n1cc(C(C)(C)O)nn1 165982522 344273446 /nfs/dbraw/zinc/27/34/46/344273446.db2.gz ZZRWLWMCHXEFAW-BQBZGAKWSA-N 0 0 199.254 0.447 10 0 ACAERN COc1nc(CO)co1 166006724 344273451 /nfs/dbraw/zinc/27/34/51/344273451.db2.gz IJVVSHGPRQFKJH-UHFFFAOYSA-N 0 0 129.115 0.176 10 0 ACAERN OCc1coc(OC2CCOCC2)n1 166014973 344273649 /nfs/dbraw/zinc/27/36/49/344273649.db2.gz WYYTXPKAZMZOSU-UHFFFAOYSA-N 0 0 199.206 0.725 10 0 ACAERN CC(C)Oc1nc(CO)co1 166009882 344273765 /nfs/dbraw/zinc/27/37/65/344273765.db2.gz YTUHCDPSWDEEOQ-UHFFFAOYSA-N 0 0 157.169 0.954 10 0 ACAERN CSc1nc(C(N)=O)ccc1N 166047895 344273858 /nfs/dbraw/zinc/27/38/58/344273858.db2.gz PACCJBGURXPHHT-UHFFFAOYSA-N 0 0 183.236 0.485 10 0 ACAERN CCNC(=O)CC(=O)N1CCCCC1 166068318 344274234 /nfs/dbraw/zinc/27/42/34/344274234.db2.gz HMDSQOFPXTXZDP-UHFFFAOYSA-N 0 0 198.266 0.525 10 0 ACAERN NC(=O)[C@@H]1CC[C@@H](C(F)(F)F)C[NH2+]1 166159799 344275352 /nfs/dbraw/zinc/27/53/52/344275352.db2.gz CFAWNAKNBQRBHS-UHNVWZDZSA-N 0 0 196.172 0.402 10 0 ACAERN NC(=O)[C@@H]1CC[C@H](C(F)(F)F)C[NH2+]1 166160060 344275450 /nfs/dbraw/zinc/27/54/50/344275450.db2.gz CFAWNAKNBQRBHS-WHFBIAKZSA-N 0 0 196.172 0.402 10 0 ACAERN NC(=O)[C@H]1CC[C@H](C(F)(F)F)C[NH2+]1 166159935 344275462 /nfs/dbraw/zinc/27/54/62/344275462.db2.gz CFAWNAKNBQRBHS-CRCLSJGQSA-N 0 0 196.172 0.402 10 0 ACAERN Cc1nc(N(C)[C@@H](C)CO)cc(=O)[nH]1 166183316 344276006 /nfs/dbraw/zinc/27/60/06/344276006.db2.gz LRHDSBMRFLHNTL-LURJTMIESA-N 0 0 197.238 0.308 10 0 ACAERN COCn1c(C)nc(Cl)cc1=O 166206352 344276335 /nfs/dbraw/zinc/27/63/35/344276335.db2.gz OHCGHIPZCOPLPM-UHFFFAOYSA-N 0 0 188.614 0.809 10 0 ACAERN Cc1nc(Cl)cc(=O)n1C 166214454 344276554 /nfs/dbraw/zinc/27/65/54/344276554.db2.gz DWEHSUJQLWRLLS-UHFFFAOYSA-N 0 0 158.588 0.742 10 0 ACAERN CCn1cnc(Cl)cc1=O 166245226 344276745 /nfs/dbraw/zinc/27/67/45/344276745.db2.gz ORAINMBVTWCAHC-UHFFFAOYSA-N 0 0 158.588 0.917 10 0 ACAERN OCc1cncc(N2CC=CCC2)n1 166223797 344276830 /nfs/dbraw/zinc/27/68/30/344276830.db2.gz LVXIDWHQBVCMIF-UHFFFAOYSA-N 0 0 191.234 0.735 10 0 ACAERN COCn1cnc(Cl)cc1=O 166234999 344276872 /nfs/dbraw/zinc/27/68/72/344276872.db2.gz QZCJJRZTOZWUPD-UHFFFAOYSA-N 0 0 174.587 0.501 10 0 ACAERN C[C@@H](O)Cn1cnc(Cl)cc1=O 166233518 344276891 /nfs/dbraw/zinc/27/68/91/344276891.db2.gz SOXBJDCHVFZKGH-RXMQYKEDSA-N 0 0 188.614 0.278 10 0 ACAERN C[C@H](O)Cn1cnc(Cl)cc1=O 166233388 344276934 /nfs/dbraw/zinc/27/69/34/344276934.db2.gz SOXBJDCHVFZKGH-YFKPBYRVSA-N 0 0 188.614 0.278 10 0 ACAERN CC(C)c1ncc(N)c(CO)n1 166259258 344277197 /nfs/dbraw/zinc/27/71/97/344277197.db2.gz SEATUEPOBVSZGW-UHFFFAOYSA-N 0 0 167.212 0.675 10 0 ACAERN Nc1nc(CNC2CC2)co1 166267891 344277298 /nfs/dbraw/zinc/27/72/98/344277298.db2.gz LKPBEHFZMDJWQL-UHFFFAOYSA-N 0 0 153.185 0.509 10 0 ACAERN Nc1c(Cl)ncn(C(F)F)c1=O 166271702 344277308 /nfs/dbraw/zinc/27/73/08/344277308.db2.gz FYKZKRUSWNPEEX-UHFFFAOYSA-N 0 0 195.556 0.874 10 0 ACAERN Nc1c(Cl)ncn(CC2CC2)c1=O 166270405 344277473 /nfs/dbraw/zinc/27/74/73/344277473.db2.gz JBOFZHGHYUYRIH-UHFFFAOYSA-N 0 0 199.641 0.889 10 0 ACAERN O=c1cc(Cl)ncn1CCF 166250799 344277581 /nfs/dbraw/zinc/27/75/81/344277581.db2.gz KRFSKSKLRULMEW-UHFFFAOYSA-N 0 0 176.578 0.866 10 0 ACAERN CCNc1cncc(CO)n1 166275068 344277712 /nfs/dbraw/zinc/27/77/12/344277712.db2.gz CBPDGWKOUFFQSB-UHFFFAOYSA-N 0 0 153.185 0.401 10 0 ACAERN CNc1ncc(CO)c(C)n1 166274298 344277725 /nfs/dbraw/zinc/27/77/25/344277725.db2.gz PNGMWLQNWXVHKT-UHFFFAOYSA-N 0 0 153.185 0.319 10 0 ACAERN CCNc1ccc(CO)nn1 166274828 344277739 /nfs/dbraw/zinc/27/77/39/344277739.db2.gz XXCUGXXQIVPAEJ-UHFFFAOYSA-N 0 0 153.185 0.401 10 0 ACAERN CNc1nc(CO)co1 166274180 344277847 /nfs/dbraw/zinc/27/78/47/344277847.db2.gz BXBMVDRSAJBPLH-UHFFFAOYSA-N 0 0 128.131 0.209 10 0 ACAERN OCc1ccc(NC2CC2)nn1 166280419 344277852 /nfs/dbraw/zinc/27/78/52/344277852.db2.gz FLGGLPLPNBYJDR-UHFFFAOYSA-N 0 0 165.196 0.543 10 0 ACAERN Cc1nc(NC2CC2)ncc1CO 166281979 344277911 /nfs/dbraw/zinc/27/79/11/344277911.db2.gz ODRVIILMFAEWLF-UHFFFAOYSA-N 0 0 179.223 0.852 10 0 ACAERN CC(C)Nc1ccc(CO)nn1 166278308 344277938 /nfs/dbraw/zinc/27/79/38/344277938.db2.gz XPWLOFGVFRFKBH-UHFFFAOYSA-N 0 0 167.212 0.789 10 0 ACAERN CNc1ccc(CO)nn1 166273411 344277940 /nfs/dbraw/zinc/27/79/40/344277940.db2.gz FFGSGQQAGSOJQY-UHFFFAOYSA-N 0 0 139.158 0.011 10 0 ACAERN OCc1cncc(NC2CC2)n1 166280678 344277957 /nfs/dbraw/zinc/27/79/57/344277957.db2.gz PRIZCYXFUBAWBI-UHFFFAOYSA-N 0 0 165.196 0.543 10 0 ACAERN Nc1c(Cl)ncn(CCF)c1=O 166278957 344277967 /nfs/dbraw/zinc/27/79/67/344277967.db2.gz CAFBEXGTSQKGKT-UHFFFAOYSA-N 0 0 191.593 0.448 10 0 ACAERN CNc1cncc(CO)n1 166273670 344277978 /nfs/dbraw/zinc/27/79/78/344277978.db2.gz JWZBPBYUUYJGTH-UHFFFAOYSA-N 0 0 139.158 0.011 10 0 ACAERN CCCNc1nc(CO)co1 166277651 344277979 /nfs/dbraw/zinc/27/79/79/344277979.db2.gz OLCCSKDWEDOGJH-UHFFFAOYSA-N 0 0 156.185 0.989 10 0 ACAERN CCNc1nc(CO)co1 166275982 344278005 /nfs/dbraw/zinc/27/80/05/344278005.db2.gz HMJCDEKWEZKYNB-UHFFFAOYSA-N 0 0 142.158 0.599 10 0 ACAERN CCc1ncc(C(N)=O)cn1 166289532 344278291 /nfs/dbraw/zinc/27/82/91/344278291.db2.gz HZENCSMBADJICY-UHFFFAOYSA-N 0 0 151.169 0.138 10 0 ACAERN CC1(C)CC[C@@H](CN2CC(O)C2)O1 166286672 344278411 /nfs/dbraw/zinc/27/84/11/344278411.db2.gz KDXSNFQZYHJGLK-VIFPVBQESA-N 0 0 185.267 0.621 10 0 ACAERN Nc1cnc(N2CC=CCC2)cn1 166301365 344278810 /nfs/dbraw/zinc/27/88/10/344278810.db2.gz MQVPYMPKHFMNBO-UHFFFAOYSA-N 0 0 176.223 0.825 10 0 ACAERN CC(C)C1CN(C(=O)[C@H](C)O)C1 166312434 344278829 /nfs/dbraw/zinc/27/88/29/344278829.db2.gz GFVVATINFCIACG-ZETCQYMHSA-N 0 0 171.240 0.482 10 0 ACAERN Nc1ccnc(N2CC=CCC2)n1 166301225 344278849 /nfs/dbraw/zinc/27/88/49/344278849.db2.gz DKFVGPVBAAZXSH-UHFFFAOYSA-N 0 0 176.223 0.825 10 0 ACAERN Nc1ccc(N2CC=CCC2)nn1 166301508 344278913 /nfs/dbraw/zinc/27/89/13/344278913.db2.gz YGAIAKWUSFXWRZ-UHFFFAOYSA-N 0 0 176.223 0.825 10 0 ACAERN COc1cc2c(cc1O)NC(=O)C2 166332727 344279281 /nfs/dbraw/zinc/27/92/81/344279281.db2.gz SVHZTSITPPMUQG-UHFFFAOYSA-N 0 0 179.175 0.895 10 0 ACAERN CCc1nc(Cl)cc(=O)n1C 166364320 344279946 /nfs/dbraw/zinc/27/99/46/344279946.db2.gz BXBQOEBNFSYJAC-UHFFFAOYSA-N 0 0 172.615 0.996 10 0 ACAERN CC[C@H](NN)C1=CCCO1 168555250 344332562 /nfs/dbraw/zinc/33/25/62/344332562.db2.gz FRZBPTRZDBVYIY-LURJTMIESA-N 0 0 142.202 0.533 10 0 ACAERN COC(=O)[C@@H](O)[C@H]1CCSC1 166372812 344280404 /nfs/dbraw/zinc/28/04/04/344280404.db2.gz VGGDAFCVSTXGMR-WDSKDSINSA-N 0 0 176.237 0.273 10 0 ACAERN COC(=O)[C@H](O)[C@H]1CCSC1 166372930 344280695 /nfs/dbraw/zinc/28/06/95/344280695.db2.gz VGGDAFCVSTXGMR-NTSWFWBYSA-N 0 0 176.237 0.273 10 0 ACAERN COC(=O)[C@@H](O)[C@@H]1CCSC1 166372575 344280734 /nfs/dbraw/zinc/28/07/34/344280734.db2.gz VGGDAFCVSTXGMR-RITPCOANSA-N 0 0 176.237 0.273 10 0 ACAERN NNc1cccc2nccn12 166399850 344280792 /nfs/dbraw/zinc/28/07/92/344280792.db2.gz BKNNJRSWGQMRQH-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1cc(C(=O)[O-])cc(NCCO)[nH+]1 166406580 344281270 /nfs/dbraw/zinc/28/12/70/344281270.db2.gz PIBVQVAHCJNVCH-UHFFFAOYSA-N 0 0 196.206 0.492 10 0 ACAERN CNc1cc(CO)cc(C)n1 166428966 344281565 /nfs/dbraw/zinc/28/15/65/344281565.db2.gz YLRLVJZVBMTDPY-UHFFFAOYSA-N 0 0 152.197 0.924 10 0 ACAERN CCNc1cnns1 166430545 344281730 /nfs/dbraw/zinc/28/17/30/344281730.db2.gz QGGDHNPUHISWPO-UHFFFAOYSA-N 0 0 129.188 0.970 10 0 ACAERN NC(=S)N1CCC[C@H](F)C1 166455031 344281858 /nfs/dbraw/zinc/28/18/58/344281858.db2.gz KDGPPJGEHRWEFB-YFKPBYRVSA-N 0 0 162.233 0.664 10 0 ACAERN Cc1csc(-c2n[nH]c(=O)[n-]2)c1N 166447158 344281868 /nfs/dbraw/zinc/28/18/68/344281868.db2.gz ZOSUESCCAFAKBO-UHFFFAOYSA-N 0 0 196.235 0.717 10 0 ACAERN [NH3+][C@H]1CCC[C@@H]1Oc1cc(=O)[nH]cn1 166447217 344281900 /nfs/dbraw/zinc/28/19/00/344281900.db2.gz MINIPWJTOMKRLX-BQBZGAKWSA-N 0 0 195.222 0.029 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]1Oc1cc(=O)[nH]cn1 166447458 344281943 /nfs/dbraw/zinc/28/19/43/344281943.db2.gz MINIPWJTOMKRLX-RQJHMYQMSA-N 0 0 195.222 0.029 10 0 ACAERN NC(=S)N1CCC[C@@H](F)C1 166454896 344282009 /nfs/dbraw/zinc/28/20/09/344282009.db2.gz KDGPPJGEHRWEFB-RXMQYKEDSA-N 0 0 162.233 0.664 10 0 ACAERN [NH3+][C@H]1CCC[C@H]1Oc1cc(=O)[nH]cn1 166447114 344282104 /nfs/dbraw/zinc/28/21/04/344282104.db2.gz MINIPWJTOMKRLX-NKWVEPMBSA-N 0 0 195.222 0.029 10 0 ACAERN [NH3+][C@@H]1CCC[C@H]1Oc1cc(=O)[nH]cn1 166447342 344282181 /nfs/dbraw/zinc/28/21/81/344282181.db2.gz MINIPWJTOMKRLX-RNFRBKRXSA-N 0 0 195.222 0.029 10 0 ACAERN CNC(=O)c1cc(C)nc(NC)c1 166463385 344282403 /nfs/dbraw/zinc/28/24/03/344282403.db2.gz ZJJJUMIWEBJQLI-UHFFFAOYSA-N 0 0 179.223 0.791 10 0 ACAERN CNC(=O)c1cc(C)nc(N)c1 166463135 344282416 /nfs/dbraw/zinc/28/24/16/344282416.db2.gz INHRJEJVPMURIN-UHFFFAOYSA-N 0 0 165.196 0.332 10 0 ACAERN Cc1cc(C(N)=O)cc(N)n1 166465074 344282454 /nfs/dbraw/zinc/28/24/54/344282454.db2.gz PUXLVMORWXPIIK-UHFFFAOYSA-N 0 0 151.169 0.071 10 0 ACAERN CCNc1cc(C(N)=O)cc(C)n1 166465194 344282489 /nfs/dbraw/zinc/28/24/89/344282489.db2.gz XQGGDTQSZPIYEY-UHFFFAOYSA-N 0 0 179.223 0.921 10 0 ACAERN Cc1cc(C(=O)NC2CC2)cc(N)n1 166462236 344282507 /nfs/dbraw/zinc/28/25/07/344282507.db2.gz PEIQAIPVAOIDAO-UHFFFAOYSA-N 0 0 191.234 0.864 10 0 ACAERN CCNC(=O)c1cc(C)nc(N)c1 166463755 344282644 /nfs/dbraw/zinc/28/26/44/344282644.db2.gz YELYZGJJANNSOE-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN CC(C)(Cl)C(=O)OCCO 166473090 344283048 /nfs/dbraw/zinc/28/30/48/344283048.db2.gz KGTSWVUAHDLBGM-UHFFFAOYSA-N 0 0 166.604 0.539 10 0 ACAERN COC(=O)N1CCOC[C@H]1F 166496409 344283524 /nfs/dbraw/zinc/28/35/24/344283524.db2.gz OKFONRIQWQHCFV-YFKPBYRVSA-N 0 0 163.148 0.381 10 0 ACAERN Nc1cc(CO)c(Cl)cn1 166501514 344283608 /nfs/dbraw/zinc/28/36/08/344283608.db2.gz WAPLINOJMQIDQZ-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN COC(=O)N1CCOC[C@@H]1F 166496293 344283679 /nfs/dbraw/zinc/28/36/79/344283679.db2.gz OKFONRIQWQHCFV-RXMQYKEDSA-N 0 0 163.148 0.381 10 0 ACAERN CNC(=O)c1cc(N)ncc1Cl 166541721 344283844 /nfs/dbraw/zinc/28/38/44/344283844.db2.gz UGVODHJUOVPJJY-UHFFFAOYSA-N 0 0 185.614 0.677 10 0 ACAERN Cc1nccn1-c1cc(=O)[nH]cn1 166538678 344283891 /nfs/dbraw/zinc/28/38/91/344283891.db2.gz ILHAOBXVBSGMAO-UHFFFAOYSA-N 0 0 176.179 0.264 10 0 ACAERN CCc1nccn1-c1cc(=O)[nH]cn1 166539040 344283963 /nfs/dbraw/zinc/28/39/63/344283963.db2.gz SMFJRGZOZRTBKZ-UHFFFAOYSA-N 0 0 190.206 0.518 10 0 ACAERN Cc1cc(OCC(N)=O)c(F)cc1N 166534153 344284025 /nfs/dbraw/zinc/28/40/25/344284025.db2.gz JQMZZPZETBXEJR-UHFFFAOYSA-N 0 0 198.197 0.580 10 0 ACAERN Cc1nc(-n2cncn2)cc(=O)[nH]1 166539535 344284042 /nfs/dbraw/zinc/28/40/42/344284042.db2.gz FBEAAOSDKOGGDY-UHFFFAOYSA-N 0 0 177.167 0.071 10 0 ACAERN Cc1ccn(-c2cc(=O)[nH]cn2)n1 166540408 344284054 /nfs/dbraw/zinc/28/40/54/344284054.db2.gz TYVJNOVONKUGDF-UHFFFAOYSA-N 0 0 176.179 0.264 10 0 ACAERN NCc1nnc(SC2CC2)o1 166538986 344284076 /nfs/dbraw/zinc/28/40/76/344284076.db2.gz DKOUUODODKMRBA-UHFFFAOYSA-N 0 0 171.225 0.783 10 0 ACAERN O=C1CCNC(=O)N1CC(F)(F)F 166531651 344284105 /nfs/dbraw/zinc/28/41/05/344284105.db2.gz MZNWXSZHLHXIJN-UHFFFAOYSA-N 0 0 196.128 0.491 10 0 ACAERN CCc1nc(N(C)C)cc(=O)[nH]1 166547584 344284356 /nfs/dbraw/zinc/28/43/56/344284356.db2.gz UEKZQFCNZPONAW-UHFFFAOYSA-N 0 0 167.212 0.398 10 0 ACAERN NCc1nnc(SC(F)F)o1 166542412 344284382 /nfs/dbraw/zinc/28/43/82/344284382.db2.gz PHSMLJKTZBCZJJ-UHFFFAOYSA-N 0 0 181.167 0.843 10 0 ACAERN CN(C)c1cc(=O)[nH]c(C2CC2)n1 166547715 344284412 /nfs/dbraw/zinc/28/44/12/344284412.db2.gz UQSULGHEWIEXGR-UHFFFAOYSA-N 0 0 179.223 0.713 10 0 ACAERN CCc1cc(C(=O)[O-])cc(NN)[nH+]1 166558136 344284433 /nfs/dbraw/zinc/28/44/33/344284433.db2.gz TTXVTOWQROVERW-UHFFFAOYSA-N 0 0 181.195 0.628 10 0 ACAERN NC(=O)c1cc2cnccc2o1 166558412 344284471 /nfs/dbraw/zinc/28/44/71/344284471.db2.gz GBJNZGDNTWILNB-UHFFFAOYSA-N 0 0 162.148 0.927 10 0 ACAERN NC(=O)c1cc(N)ncc1Cl 166543667 344284573 /nfs/dbraw/zinc/28/45/73/344284573.db2.gz LSDKCHDTGJMACB-UHFFFAOYSA-N 0 0 171.587 0.416 10 0 ACAERN CNc1cc(C(N)=O)c(Cl)cn1 166543807 344284587 /nfs/dbraw/zinc/28/45/87/344284587.db2.gz AJUSUXNGJOMGHQ-UHFFFAOYSA-N 0 0 185.614 0.876 10 0 ACAERN CCOC(=O)c1cc(OC)nn1C 166570241 344284693 /nfs/dbraw/zinc/28/46/93/344284693.db2.gz INJXNFCGLPGEFW-UHFFFAOYSA-N 0 0 184.195 0.605 10 0 ACAERN Nc1cc(=O)[nH]c(SC2CC2)n1 166571788 344284709 /nfs/dbraw/zinc/28/47/09/344284709.db2.gz JVVYZBYHBVQTNH-UHFFFAOYSA-N 0 0 183.236 0.607 10 0 ACAERN Nc1n[nH]c(SC2CC2)n1 166572028 344285054 /nfs/dbraw/zinc/28/50/54/344285054.db2.gz HTGDBCLOJWOKDU-UHFFFAOYSA-N 0 0 156.214 0.641 10 0 ACAERN O=C(NCC(F)(F)F)NC1COC1 166583618 344285062 /nfs/dbraw/zinc/28/50/62/344285062.db2.gz STYUUZIKGXRSFE-UHFFFAOYSA-N 0 0 198.144 0.247 10 0 ACAERN O=c1[nH]ccn1CC(F)(F)F 166579855 344285218 /nfs/dbraw/zinc/28/52/18/344285218.db2.gz FFZGNSMPWLUGPE-UHFFFAOYSA-N 0 0 166.102 0.739 10 0 ACAERN Cn1c(N)nnc1SC1CC1 166573718 344285220 /nfs/dbraw/zinc/28/52/20/344285220.db2.gz JVSMKDAJZCMVMS-UHFFFAOYSA-N 0 0 170.241 0.652 10 0 ACAERN O=c1[nH][nH]c2cc3c(cc12)OCO3 166581728 344285228 /nfs/dbraw/zinc/28/52/28/344285228.db2.gz VWUNUSJNAAPHRE-UHFFFAOYSA-N 0 0 178.147 0.585 10 0 ACAERN CCc1cc(CO)cc(N)n1 166599145 344285433 /nfs/dbraw/zinc/28/54/33/344285433.db2.gz LIXPDZHPBASJSK-UHFFFAOYSA-N 0 0 152.197 0.719 10 0 ACAERN CNC(=O)N(C)[C@H]1CCCC[C@@H]1O 166600728 344285537 /nfs/dbraw/zinc/28/55/37/344285537.db2.gz LTHBRTZEOIXOBH-YUMQZZPRSA-N 0 0 186.255 0.561 10 0 ACAERN CNC(=O)N(C)[C@@H]1CCCC[C@@H]1O 166600613 344285589 /nfs/dbraw/zinc/28/55/89/344285589.db2.gz LTHBRTZEOIXOBH-SFYZADRCSA-N 0 0 186.255 0.561 10 0 ACAERN CNC(=O)N(C)[C@H]1CCCC[C@H]1O 166600953 344285686 /nfs/dbraw/zinc/28/56/86/344285686.db2.gz LTHBRTZEOIXOBH-JGVFFNPUSA-N 0 0 186.255 0.561 10 0 ACAERN CCc1cc(C(N)=O)cc(N)n1 166634169 344285789 /nfs/dbraw/zinc/28/57/89/344285789.db2.gz ITMSLUMUTNYFLS-UHFFFAOYSA-N 0 0 165.196 0.325 10 0 ACAERN C[C@@H](C[C@@H]1CCCO1)NN 166645185 344285841 /nfs/dbraw/zinc/28/58/41/344285841.db2.gz FBHPCYZGNSGGIU-BQBZGAKWSA-N 0 0 144.218 0.407 10 0 ACAERN NC(=O)N1C[C@H]2C[C@H]2C1 166623800 344285893 /nfs/dbraw/zinc/28/58/93/344285893.db2.gz BWGTVJAAQPUPAL-SYDPRGILSA-N 0 0 126.159 0.017 10 0 ACAERN C[C@H](C[C@H]1CCCO1)NN 166645535 344285954 /nfs/dbraw/zinc/28/59/54/344285954.db2.gz FBHPCYZGNSGGIU-RNFRBKRXSA-N 0 0 144.218 0.407 10 0 ACAERN CCc1cc(C(N)=O)cc(NC)n1 166633948 344286032 /nfs/dbraw/zinc/28/60/32/344286032.db2.gz CHZTYOQWEIJJEK-UHFFFAOYSA-N 0 0 179.223 0.785 10 0 ACAERN CC(=O)C[N@@H+](C)[C@H]1CCCC[C@@H]1O 166641205 344286078 /nfs/dbraw/zinc/28/60/78/344286078.db2.gz HRSOUPZGQNETBR-UWVGGRQHSA-N 0 0 185.267 0.811 10 0 ACAERN CCCc1cc(C(=O)NC)cc(N)n1 166631288 344286144 /nfs/dbraw/zinc/28/61/44/344286144.db2.gz XNBSSKMHDOQMFX-UHFFFAOYSA-N 0 0 193.250 0.976 10 0 ACAERN C[C@H](C[C@@H]1CCCO1)NN 166645297 344286186 /nfs/dbraw/zinc/28/61/86/344286186.db2.gz FBHPCYZGNSGGIU-RQJHMYQMSA-N 0 0 144.218 0.407 10 0 ACAERN CCc1cc(C(=O)NC)cc(N)n1 166631162 344286197 /nfs/dbraw/zinc/28/61/97/344286197.db2.gz IZHRHKUPWJXDBQ-UHFFFAOYSA-N 0 0 179.223 0.586 10 0 ACAERN CCNC(=O)c1cc(N)nc(CC)c1 166632672 344286201 /nfs/dbraw/zinc/28/62/01/344286201.db2.gz NVLUMDHOPJCWJL-UHFFFAOYSA-N 0 0 193.250 0.976 10 0 ACAERN CC(=O)C[N@@H+](C)[C@@H]1CCCC[C@@H]1O 166641092 344286247 /nfs/dbraw/zinc/28/62/47/344286247.db2.gz HRSOUPZGQNETBR-ZJUUUORDSA-N 0 0 185.267 0.811 10 0 ACAERN CC(C)c1cc(C(N)=O)cc(N)n1 166635446 344286286 /nfs/dbraw/zinc/28/62/86/344286286.db2.gz YOXXRFQXMJDNQT-UHFFFAOYSA-N 0 0 179.223 0.886 10 0 ACAERN C[C@@H](C[C@H]1CCCO1)NN 166645403 344286327 /nfs/dbraw/zinc/28/63/27/344286327.db2.gz FBHPCYZGNSGGIU-NKWVEPMBSA-N 0 0 144.218 0.407 10 0 ACAERN CNc1ccc[nH]c1=O 166661232 344286499 /nfs/dbraw/zinc/28/64/99/344286499.db2.gz RXURWQFQIXXJLL-UHFFFAOYSA-N 0 0 124.143 0.829 10 0 ACAERN CCOC(=O)[C@](C)(O)Br 166704085 344287180 /nfs/dbraw/zinc/28/71/80/344287180.db2.gz QQQOKYGDTPBSTR-YFKPBYRVSA-N 0 0 197.028 0.653 10 0 ACAERN CCOC(=O)[C@@](C)(O)Br 166703962 344287326 /nfs/dbraw/zinc/28/73/26/344287326.db2.gz QQQOKYGDTPBSTR-RXMQYKEDSA-N 0 0 197.028 0.653 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)c1cc(N)n[nH]1 166716790 344287541 /nfs/dbraw/zinc/28/75/41/344287541.db2.gz BOSJDNXFSJWTAD-PHDIDXHHSA-N 0 0 194.238 0.378 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)c1cc(N)n[nH]1 166716896 344287752 /nfs/dbraw/zinc/28/77/52/344287752.db2.gz BOSJDNXFSJWTAD-NTSWFWBYSA-N 0 0 194.238 0.378 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)c1cc(N)n[nH]1 166717010 344287759 /nfs/dbraw/zinc/28/77/59/344287759.db2.gz BOSJDNXFSJWTAD-RITPCOANSA-N 0 0 194.238 0.378 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)c1cc(N)n[nH]1 166717123 344287771 /nfs/dbraw/zinc/28/77/71/344287771.db2.gz BOSJDNXFSJWTAD-WDSKDSINSA-N 0 0 194.238 0.378 10 0 ACAERN CC[C@H]([NH3+])[C@@H]1CCCCS1(=O)=O 166758440 344288107 /nfs/dbraw/zinc/28/81/07/344288107.db2.gz DEBOYGDXESTWCC-YUMQZZPRSA-N 0 0 191.296 0.691 10 0 ACAERN COC(=O)c1cc(OC)ccc1C[NH3+] 166748887 344288169 /nfs/dbraw/zinc/28/81/69/344288169.db2.gz MYJXLDIOZZQUNY-UHFFFAOYSA-N 0 0 195.218 0.941 10 0 ACAERN CC[C@@H]([NH3+])[C@@H]1CCCCS1(=O)=O 166758534 344288234 /nfs/dbraw/zinc/28/82/34/344288234.db2.gz DEBOYGDXESTWCC-SFYZADRCSA-N 0 0 191.296 0.691 10 0 ACAERN CC[C@H]([NH3+])[C@H]1CCCCS1(=O)=O 166758656 344288293 /nfs/dbraw/zinc/28/82/93/344288293.db2.gz DEBOYGDXESTWCC-JGVFFNPUSA-N 0 0 191.296 0.691 10 0 ACAERN CC(C)OC(C)(C)C(N)=O 166773957 344288649 /nfs/dbraw/zinc/28/86/49/344288649.db2.gz HBQWTKNIIIVMOI-UHFFFAOYSA-N 0 0 145.202 0.675 10 0 ACAERN Cn1ccnc1Cc1ccncc1N 166769639 344288767 /nfs/dbraw/zinc/28/87/67/344288767.db2.gz HLWJAWSCHIYHJG-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN CCc1nc(C)nc(NC)n1 166782436 344288986 /nfs/dbraw/zinc/28/89/86/344288986.db2.gz LNIIOZRGQWETJO-UHFFFAOYSA-N 0 0 152.201 0.784 10 0 ACAERN Cc1cc(-c2nnn(C)n2)ccc1O 166795669 344289234 /nfs/dbraw/zinc/28/92/34/344289234.db2.gz NBUWJGKMZVSITI-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN CC(C)[C@@H]1CCN(c2n[nH]c(N)n2)C1 166822170 344289544 /nfs/dbraw/zinc/28/95/44/344289544.db2.gz ZUTYMYLMNVOOFQ-SSDOTTSWSA-N 0 0 195.270 0.869 10 0 ACAERN CC(C)[C@@H](NN)c1ccnn1C 166823137 344289581 /nfs/dbraw/zinc/28/95/81/344289581.db2.gz MVJMDKKVUYGSST-MRVPVSSYSA-N 0 0 168.244 0.581 10 0 ACAERN CC[C@@H]1CCN(c2n[nH]c(N)n2)C1 166822399 344289658 /nfs/dbraw/zinc/28/96/58/344289658.db2.gz YRDLRMMUVVKKRJ-ZCFIWIBFSA-N 0 0 181.243 0.623 10 0 ACAERN O=C1CCN(C(=O)C(F)(F)F)C1 166809470 344289803 /nfs/dbraw/zinc/28/98/03/344289803.db2.gz VPPLIPSVBSZVBN-UHFFFAOYSA-N 0 0 181.113 0.350 10 0 ACAERN CC[C@H]1CCN(c2n[nH]c(N)n2)C1 166822496 344289831 /nfs/dbraw/zinc/28/98/31/344289831.db2.gz YRDLRMMUVVKKRJ-LURJTMIESA-N 0 0 181.243 0.623 10 0 ACAERN CC(C)[C@@H](NN)[C@@H]1CCOC1 166832062 344290007 /nfs/dbraw/zinc/29/00/07/344290007.db2.gz LOEQVXAXYJJZJD-HTQZYQBOSA-N 0 0 158.245 0.511 10 0 ACAERN CC(C)[C@H](NN)[C@@H]1CCOC1 166831945 344290063 /nfs/dbraw/zinc/29/00/63/344290063.db2.gz LOEQVXAXYJJZJD-SFYZADRCSA-N 0 0 158.245 0.511 10 0 ACAERN CC(C)[C@@H](NN)[C@H]1CCOC1 166832283 344290161 /nfs/dbraw/zinc/29/01/61/344290161.db2.gz LOEQVXAXYJJZJD-JGVFFNPUSA-N 0 0 158.245 0.511 10 0 ACAERN C[C@H]1CNC(=S)N1C 166833957 344290265 /nfs/dbraw/zinc/29/02/65/344290265.db2.gz YTWVJPWCTJWGMB-BYPYZUCNSA-N 0 0 130.216 0.195 10 0 ACAERN C[C@@H]1CNC(=S)N1C 166833848 344290286 /nfs/dbraw/zinc/29/02/86/344290286.db2.gz YTWVJPWCTJWGMB-SCSAIBSYSA-N 0 0 130.216 0.195 10 0 ACAERN CC(C)[C@H](NN)[C@H]1CCOC1 166832174 344290294 /nfs/dbraw/zinc/29/02/94/344290294.db2.gz LOEQVXAXYJJZJD-YUMQZZPRSA-N 0 0 158.245 0.511 10 0 ACAERN COc1ccc(CNN)cn1 166829878 344290307 /nfs/dbraw/zinc/29/03/07/344290307.db2.gz MVKGMKVILHOFJE-UHFFFAOYSA-N 0 0 153.185 0.054 10 0 ACAERN C[C@H]1C[C@@H]1CNC(N)=S 166853845 344290568 /nfs/dbraw/zinc/29/05/68/344290568.db2.gz CQECHYVLSVYIIC-CRCLSJGQSA-N 0 0 144.243 0.476 10 0 ACAERN CC(=O)O[C@@H]1CCC(=O)C1 166848892 344290612 /nfs/dbraw/zinc/29/06/12/344290612.db2.gz ORIWALZMHBORDX-SSDOTTSWSA-N 0 0 142.154 0.671 10 0 ACAERN CN1CCOC[C@@H]1F 166845926 344290622 /nfs/dbraw/zinc/29/06/22/344290622.db2.gz PDUJQBZMEQJDNW-RXMQYKEDSA-N 0 0 119.139 0.244 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(N)=S 166853735 344290641 /nfs/dbraw/zinc/29/06/41/344290641.db2.gz CQECHYVLSVYIIC-RFZPGFLSSA-N 0 0 144.243 0.476 10 0 ACAERN CN1CCOC[C@H]1F 166846052 344290751 /nfs/dbraw/zinc/29/07/51/344290751.db2.gz PDUJQBZMEQJDNW-YFKPBYRVSA-N 0 0 119.139 0.244 10 0 ACAERN C[C@H]1C[C@H]1CNC(N)=S 166854073 344290902 /nfs/dbraw/zinc/29/09/02/344290902.db2.gz CQECHYVLSVYIIC-WHFBIAKZSA-N 0 0 144.243 0.476 10 0 ACAERN C[C@@H]1C[C@H]1CNC(N)=S 166853955 344290945 /nfs/dbraw/zinc/29/09/45/344290945.db2.gz CQECHYVLSVYIIC-UHNVWZDZSA-N 0 0 144.243 0.476 10 0 ACAERN CC(=O)CN1C(=O)CCSC1=O 166867275 344291071 /nfs/dbraw/zinc/29/10/71/344291071.db2.gz UOYNHONDLCTNAL-UHFFFAOYSA-N 0 0 187.220 0.661 10 0 ACAERN O=C1CCSC(=O)N1C[C@H]1CO1 166864695 344291205 /nfs/dbraw/zinc/29/12/05/344291205.db2.gz SESSFLPCTHDABT-YFKPBYRVSA-N 0 0 187.220 0.471 10 0 ACAERN COc1ccc([C@@H]2CC(=O)N2)cn1 166892919 344292134 /nfs/dbraw/zinc/29/21/34/344292134.db2.gz NWNQMXAWBWWKJU-ZETCQYMHSA-N 0 0 178.191 0.651 10 0 ACAERN COc1ccc([C@H]2CC(=O)N2)cn1 166893030 344292407 /nfs/dbraw/zinc/29/24/07/344292407.db2.gz NWNQMXAWBWWKJU-SSDOTTSWSA-N 0 0 178.191 0.651 10 0 ACAERN CCCN(C)C(=O)c1cnccn1 166904324 344292574 /nfs/dbraw/zinc/29/25/74/344292574.db2.gz AVMCZJCJWQDPBI-UHFFFAOYSA-N 0 0 179.223 0.959 10 0 ACAERN C[C@@H](Cc1ccccn1)NN 166934053 344293111 /nfs/dbraw/zinc/29/31/11/344293111.db2.gz FWHCZQQBSTYAMN-ZETCQYMHSA-N 0 0 151.213 0.476 10 0 ACAERN CS(=O)(=O)c1ccc[nH]c1=S 166921871 344293214 /nfs/dbraw/zinc/29/32/14/344293214.db2.gz DNPJIKWNEFDOSB-UHFFFAOYSA-N 0 0 189.261 0.774 10 0 ACAERN C[C@H](Cc1ccccn1)NN 166934170 344293344 /nfs/dbraw/zinc/29/33/44/344293344.db2.gz FWHCZQQBSTYAMN-SSDOTTSWSA-N 0 0 151.213 0.476 10 0 ACAERN C[C@@H]1C[C@H]1CNC#N 166953879 344293513 /nfs/dbraw/zinc/29/35/13/344293513.db2.gz JSWDWYAFVGBOGI-RITPCOANSA-N 0 0 110.160 0.713 10 0 ACAERN C[C@H]1C[C@@H]1CNC#N 166953776 344293523 /nfs/dbraw/zinc/29/35/23/344293523.db2.gz JSWDWYAFVGBOGI-NTSWFWBYSA-N 0 0 110.160 0.713 10 0 ACAERN C[C@H]1C[C@H]1CNC#N 166953988 344293659 /nfs/dbraw/zinc/29/36/59/344293659.db2.gz JSWDWYAFVGBOGI-WDSKDSINSA-N 0 0 110.160 0.713 10 0 ACAERN C[C@@H]1C[C@@H]1CNC#N 166953673 344293713 /nfs/dbraw/zinc/29/37/13/344293713.db2.gz JSWDWYAFVGBOGI-PHDIDXHHSA-N 0 0 110.160 0.713 10 0 ACAERN Cc1cc(C)n(Cc2nncn2C)n1 167001518 344294826 /nfs/dbraw/zinc/29/48/26/344294826.db2.gz PLDZXVVSBZFBBR-UHFFFAOYSA-N 0 0 191.238 0.677 10 0 ACAERN Cn1cnnc1Cn1cccn1 167001629 344294935 /nfs/dbraw/zinc/29/49/35/344294935.db2.gz LKFSFSXXEJMMKE-UHFFFAOYSA-N 0 0 163.184 0.060 10 0 ACAERN COc1cnc(N[C@H](C)CO)nc1 167028492 344295326 /nfs/dbraw/zinc/29/53/26/344295326.db2.gz CFEQJUYBXJNZOU-ZCFIWIBFSA-N 0 0 183.211 0.278 10 0 ACAERN COc1cnc(NC[C@H](C)O)nc1 167028164 344295415 /nfs/dbraw/zinc/29/54/15/344295415.db2.gz LNEGTOMEFUVGPZ-LURJTMIESA-N 0 0 183.211 0.278 10 0 ACAERN CCNc1ncc(OC)cn1 167022710 344295450 /nfs/dbraw/zinc/29/54/50/344295450.db2.gz LEEJEJITKYIMKE-UHFFFAOYSA-N 0 0 153.185 0.917 10 0 ACAERN COc1cnc(NC[C@@H](C)O)nc1 167028276 344295562 /nfs/dbraw/zinc/29/55/62/344295562.db2.gz LNEGTOMEFUVGPZ-ZCFIWIBFSA-N 0 0 183.211 0.278 10 0 ACAERN CC[C@H](NN)c1ccnn1C 167045905 344296066 /nfs/dbraw/zinc/29/60/66/344296066.db2.gz MDXSVSADMYOTGW-LURJTMIESA-N 0 0 154.217 0.335 10 0 ACAERN C[C@H]1C[C@H]1CN1CC(=O)CC1=O 167058707 344296214 /nfs/dbraw/zinc/29/62/14/344296214.db2.gz WVXWUCCBXFYYHI-BQBZGAKWSA-N 0 0 167.208 0.444 10 0 ACAERN C[C@H]1C[C@@H]1CN1CCC(=O)C1 167059379 344296231 /nfs/dbraw/zinc/29/62/31/344296231.db2.gz QLVTZHVQMINRSV-JGVFFNPUSA-N 0 0 153.225 0.917 10 0 ACAERN CC[C@H](NN)c1cnn(C)c1 167053770 344296243 /nfs/dbraw/zinc/29/62/43/344296243.db2.gz YWIIQIPLTPCLHL-ZETCQYMHSA-N 0 0 154.217 0.335 10 0 ACAERN CC[C@@H](NN)[C@H]1CCOC1 167054303 344296266 /nfs/dbraw/zinc/29/62/66/344296266.db2.gz FBJYZEPLOLXYIC-NKWVEPMBSA-N 0 0 144.218 0.265 10 0 ACAERN C[C@H]1C[C@H]1CN1CCC(=O)C1=O 167057828 344296269 /nfs/dbraw/zinc/29/62/69/344296269.db2.gz VRVZMRBVJSAXDC-BQBZGAKWSA-N 0 0 167.208 0.444 10 0 ACAERN Cc1nc2[nH]onc-2c(=O)n1 167056386 344296271 /nfs/dbraw/zinc/29/62/71/344296271.db2.gz IKOZLXTWWZXEGC-UHFFFAOYSA-N 0 0 152.113 0.027 10 0 ACAERN C[C@H]1C[C@@H]1CN1CCC(=O)CC1=O 167058935 344296275 /nfs/dbraw/zinc/29/62/75/344296275.db2.gz JSSSXXYSRSRROL-JGVFFNPUSA-N 0 0 181.235 0.834 10 0 ACAERN C[C@@H]1C[C@@H]1CN1CC(=O)CC1=O 167058432 344296276 /nfs/dbraw/zinc/29/62/76/344296276.db2.gz WVXWUCCBXFYYHI-RNFRBKRXSA-N 0 0 167.208 0.444 10 0 ACAERN C[C@@H]1C[C@H]1CN1CC(=O)CC1=O 167058598 344296321 /nfs/dbraw/zinc/29/63/21/344296321.db2.gz WVXWUCCBXFYYHI-RQJHMYQMSA-N 0 0 167.208 0.444 10 0 ACAERN CC[C@@H](NN)C1=COCCC1 167048411 344296328 /nfs/dbraw/zinc/29/63/28/344296328.db2.gz GOLNGTINEQADBV-MRVPVSSYSA-N 0 0 156.229 0.923 10 0 ACAERN 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Cc1ccncc1[C@H](C)NN 167148407 344298732 /nfs/dbraw/zinc/29/87/32/344298732.db2.gz KTCMQWABTKMQOZ-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN C[C@@H](NN)c1cc(Cl)cnc1N 167154057 344298770 /nfs/dbraw/zinc/29/87/70/344298770.db2.gz JUWXYIRVSXHWGL-SCSAIBSYSA-N 0 0 186.646 0.842 10 0 ACAERN CO[C@@H](C)CN1CCCC(=O)C1 167155466 344298795 /nfs/dbraw/zinc/29/87/95/344298795.db2.gz WXSAGBMIUFVDIC-QMMMGPOBSA-N 0 0 171.240 0.686 10 0 ACAERN CCn1nccc1[C@H](C)NN 167149935 344298824 /nfs/dbraw/zinc/29/88/24/344298824.db2.gz YLJRAMUSTLGUFK-LURJTMIESA-N 0 0 154.217 0.427 10 0 ACAERN C[C@@H](NN)[C@H]1CCc2cccnc21 167152094 344298831 /nfs/dbraw/zinc/29/88/31/344298831.db2.gz QFUKOEOZZQTROC-VXNVDRBHSA-N 0 0 177.251 0.963 10 0 ACAERN CO[C@H](C)CN1CCCC(=O)C1 167155581 344298844 /nfs/dbraw/zinc/29/88/44/344298844.db2.gz WXSAGBMIUFVDIC-MRVPVSSYSA-N 0 0 171.240 0.686 10 0 ACAERN C[C@@H](NN)[C@@H]1CCc2cccnc21 167151887 344298894 /nfs/dbraw/zinc/29/88/94/344298894.db2.gz QFUKOEOZZQTROC-APPZFPTMSA-N 0 0 177.251 0.963 10 0 ACAERN C[C@H](NN)c1c(Cl)cnn1C 167155279 344298930 /nfs/dbraw/zinc/29/89/30/344298930.db2.gz VFUIOGRRXPUIEV-BYPYZUCNSA-N 0 0 174.635 0.598 10 0 ACAERN C[C@H](Cc1cccnc1)NN 167144932 344298941 /nfs/dbraw/zinc/29/89/41/344298941.db2.gz ARNMLBLOYYQNCI-SSDOTTSWSA-N 0 0 151.213 0.476 10 0 ACAERN C[C@H](NN)[C@@H]1CCc2cccnc21 167151786 344298945 /nfs/dbraw/zinc/29/89/45/344298945.db2.gz QFUKOEOZZQTROC-CBAPKCEASA-N 0 0 177.251 0.963 10 0 ACAERN C[C@@H](NN)c1c(Cl)cnn1C 167155391 344298949 /nfs/dbraw/zinc/29/89/49/344298949.db2.gz VFUIOGRRXPUIEV-SCSAIBSYSA-N 0 0 174.635 0.598 10 0 ACAERN Cc1ccncc1[C@@H](C)NN 167148304 344298972 /nfs/dbraw/zinc/29/89/72/344298972.db2.gz KTCMQWABTKMQOZ-SSDOTTSWSA-N 0 0 151.213 0.914 10 0 ACAERN C[C@H](Cc1nccs1)NN 167161906 344299031 /nfs/dbraw/zinc/29/90/31/344299031.db2.gz BXFTUVNYKJXQQF-RXMQYKEDSA-N 0 0 157.242 0.537 10 0 ACAERN C[C@@H](Cc1ccncc1)NN 167160023 344299041 /nfs/dbraw/zinc/29/90/41/344299041.db2.gz JYJOGLNGAKTMGR-ZETCQYMHSA-N 0 0 151.213 0.476 10 0 ACAERN C[C@@H](Cc1nccs1)NN 167161790 344299054 /nfs/dbraw/zinc/29/90/54/344299054.db2.gz BXFTUVNYKJXQQF-YFKPBYRVSA-N 0 0 157.242 0.537 10 0 ACAERN CC(C)=C[C@H](C)NN 167170962 344299066 /nfs/dbraw/zinc/29/90/66/344299066.db2.gz QMRISNOFQAUKEC-LURJTMIESA-N 0 0 114.192 0.804 10 0 ACAERN Cc1ccnc(N)c1[C@@H](C)NN 167166285 344299191 /nfs/dbraw/zinc/29/91/91/344299191.db2.gz RQAWGZYINRMHFD-ZCFIWIBFSA-N 0 0 166.228 0.497 10 0 ACAERN CC(C)=C[C@@H](C)NN 167171058 344299229 /nfs/dbraw/zinc/29/92/29/344299229.db2.gz QMRISNOFQAUKEC-ZCFIWIBFSA-N 0 0 114.192 0.804 10 0 ACAERN C[C@H](Cc1ccncc1)NN 167160115 344299320 /nfs/dbraw/zinc/29/93/20/344299320.db2.gz JYJOGLNGAKTMGR-SSDOTTSWSA-N 0 0 151.213 0.476 10 0 ACAERN Cc1ccnc(N)c1[C@H](C)NN 167166396 344299342 /nfs/dbraw/zinc/29/93/42/344299342.db2.gz RQAWGZYINRMHFD-LURJTMIESA-N 0 0 166.228 0.497 10 0 ACAERN Cc1cnc(N)c([C@@H](C)NN)c1 167172053 344299371 /nfs/dbraw/zinc/29/93/71/344299371.db2.gz ZUCOONWADUFGLT-ZCFIWIBFSA-N 0 0 166.228 0.497 10 0 ACAERN Cc1cnc(N)c([C@H](C)NN)c1 167172159 344299389 /nfs/dbraw/zinc/29/93/89/344299389.db2.gz ZUCOONWADUFGLT-LURJTMIESA-N 0 0 166.228 0.497 10 0 ACAERN NC(=O)C(O)(C1CC1)C1CC1 167186762 344299597 /nfs/dbraw/zinc/29/95/97/344299597.db2.gz XGYYKPWGQNSGHM-UHFFFAOYSA-N 0 0 155.197 0.023 10 0 ACAERN C[C@@H]1C[C@H]2COC(C)(C)N2C1=O 167199058 344299813 /nfs/dbraw/zinc/29/98/13/344299813.db2.gz INGFHLHARROPQG-RQJHMYQMSA-N 0 0 169.224 0.990 10 0 ACAERN C[C@H]1C[C@H]2COC(C)(C)N2C1=O 167199167 344299880 /nfs/dbraw/zinc/29/98/80/344299880.db2.gz INGFHLHARROPQG-BQBZGAKWSA-N 0 0 169.224 0.990 10 0 ACAERN COC(=O)C(N=O)=C1C=CC=CN1 167227015 344300734 /nfs/dbraw/zinc/30/07/34/344300734.db2.gz SJKHFJPULBWZGF-VOTSOKGWSA-N 0 0 180.163 0.811 10 0 ACAERN C=CC(=O)N1[C@H](C)COC[C@H]1C 167227051 344300848 /nfs/dbraw/zinc/30/08/48/344300848.db2.gz RLNGVHUOVBHUJY-HTQZYQBOSA-N 0 0 169.224 0.808 10 0 ACAERN C=CC(=O)N1[C@@H](C)COC[C@H]1C 167226846 344300867 /nfs/dbraw/zinc/30/08/67/344300867.db2.gz RLNGVHUOVBHUJY-OCAPTIKFSA-N 0 0 169.224 0.808 10 0 ACAERN C=CC(=O)N1[C@@H](C)COC[C@@H]1C 167226957 344300925 /nfs/dbraw/zinc/30/09/25/344300925.db2.gz RLNGVHUOVBHUJY-YUMQZZPRSA-N 0 0 169.224 0.808 10 0 ACAERN Cc1n[nH]c(C(=O)NC[C@H]2C[C@H]2C)n1 167247697 344301129 /nfs/dbraw/zinc/30/11/29/344301129.db2.gz BAGOGFBUNAUVCY-IYSWYEEDSA-N 0 0 194.238 0.499 10 0 ACAERN CNC(=S)NCc1cnccc1C 167249368 344301136 /nfs/dbraw/zinc/30/11/36/344301136.db2.gz RZHYTYWZQPFNBP-UHFFFAOYSA-N 0 0 195.291 0.984 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(C[C@@H]2CO2)C1 167256067 344301304 /nfs/dbraw/zinc/30/13/04/344301304.db2.gz YTEIMZPBAVGYRG-RKDXNWHRSA-N 0 0 183.251 0.890 10 0 ACAERN Cc1ccncc1CNC#N 167261576 344301311 /nfs/dbraw/zinc/30/13/11/344301311.db2.gz KYLQDTWBPIYAEJ-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN Cc1n[nH]c(C(=O)NC[C@@H]2C[C@@H]2C)n1 167247470 344301389 /nfs/dbraw/zinc/30/13/89/344301389.db2.gz BAGOGFBUNAUVCY-FSPLSTOPSA-N 0 0 194.238 0.499 10 0 ACAERN Cc1ccncc1CNC(N)=S 167249896 344301395 /nfs/dbraw/zinc/30/13/95/344301395.db2.gz YDCOFLGFLDQPFZ-UHFFFAOYSA-N 0 0 181.264 0.723 10 0 ACAERN Cc1n[nH]c(C(=O)NC[C@@H]2C[C@H]2C)n1 167247626 344301404 /nfs/dbraw/zinc/30/14/04/344301404.db2.gz BAGOGFBUNAUVCY-VDTYLAMSSA-N 0 0 194.238 0.499 10 0 ACAERN Nc1ccc(-n2ccccc2=O)nn1 167247712 344301447 /nfs/dbraw/zinc/30/14/47/344301447.db2.gz SBJVZBWERXPSGC-UHFFFAOYSA-N 0 0 188.190 0.210 10 0 ACAERN Cc1n[nH]c(C(=O)NC[C@H]2C[C@@H]2C)n1 167247551 344301455 /nfs/dbraw/zinc/30/14/55/344301455.db2.gz BAGOGFBUNAUVCY-CAHLUQPWSA-N 0 0 194.238 0.499 10 0 ACAERN CC(C)[C@H]1CC(=O)N(C[C@@H]2CO2)C1 167256173 344301487 /nfs/dbraw/zinc/30/14/87/344301487.db2.gz YTEIMZPBAVGYRG-DTWKUNHWSA-N 0 0 183.251 0.890 10 0 ACAERN Cc1ccncc1CNC(N)=O 167250844 344301491 /nfs/dbraw/zinc/30/14/91/344301491.db2.gz XQVWHLQMBYNDBT-UHFFFAOYSA-N 0 0 165.196 0.558 10 0 ACAERN COC(=O)Cc1cc[nH]c1 167280515 344301599 /nfs/dbraw/zinc/30/15/99/344301599.db2.gz XUBQNFIFVSDVEL-UHFFFAOYSA-N 0 0 139.154 0.730 10 0 ACAERN C[C@@H]1CO[C@@H](CC(=O)[O-])C[NH2+][C@@H]1C 167274470 344301739 /nfs/dbraw/zinc/30/17/39/344301739.db2.gz PNOZSCKHZWTSRR-PRJMDXOYSA-N 0 0 187.239 0.474 10 0 ACAERN CC(C)(C)[C@@H]1CC(=O)N(CC(N)=O)C1 167289701 344301743 /nfs/dbraw/zinc/30/17/43/344301743.db2.gz RUUQOSVDOWAIJA-SSDOTTSWSA-N 0 0 198.266 0.366 10 0 ACAERN C[C@@H]1CO[C@H](CC(=O)[O-])C[NH2+][C@@H]1C 167274259 344301756 /nfs/dbraw/zinc/30/17/56/344301756.db2.gz PNOZSCKHZWTSRR-BWZBUEFSSA-N 0 0 187.239 0.474 10 0 ACAERN C[C@@H]1C[C@H]1Cn1c(=O)[nH][nH]c1=S 167296681 344301813 /nfs/dbraw/zinc/30/18/13/344301813.db2.gz FGSJPOUECRRKTI-UHNVWZDZSA-N 0 0 185.252 0.516 10 0 ACAERN COCc1ccsc1C(N)=O 167281169 344301917 /nfs/dbraw/zinc/30/19/17/344301917.db2.gz PSXJUFBLENHNMF-UHFFFAOYSA-N 0 0 171.221 0.993 10 0 ACAERN CNc1ncc(CO)s1 167286267 344301978 /nfs/dbraw/zinc/30/19/78/344301978.db2.gz DMLMOVXBAYNDFI-UHFFFAOYSA-N 0 0 144.199 0.677 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1c(=O)[nH][nH]c1=S 167296475 344301981 /nfs/dbraw/zinc/30/19/81/344301981.db2.gz FGSJPOUECRRKTI-RFZPGFLSSA-N 0 0 185.252 0.516 10 0 ACAERN C[C@H]1C[C@@H]1Cn1c(=O)[nH][nH]c1=S 167296572 344302030 /nfs/dbraw/zinc/30/20/30/344302030.db2.gz FGSJPOUECRRKTI-CRCLSJGQSA-N 0 0 185.252 0.516 10 0 ACAERN C[C@H]1C[C@H]1Cn1c(=O)[nH][nH]c1=S 167296782 344302068 /nfs/dbraw/zinc/30/20/68/344302068.db2.gz FGSJPOUECRRKTI-WHFBIAKZSA-N 0 0 185.252 0.516 10 0 ACAERN CC(C)(C)[C@H]1CC(=O)N(CC(N)=O)C1 167289800 344302085 /nfs/dbraw/zinc/30/20/85/344302085.db2.gz RUUQOSVDOWAIJA-ZETCQYMHSA-N 0 0 198.266 0.366 10 0 ACAERN C[C@H]1C[C@@H]1CNC=O 167317539 344302201 /nfs/dbraw/zinc/30/22/01/344302201.db2.gz OKMZHFCIMHNMFK-NTSWFWBYSA-N 0 0 113.160 0.388 10 0 ACAERN C[C@H]1C[C@@H]1CN1C(=S)N=NC1N 167314449 344302221 /nfs/dbraw/zinc/30/22/21/344302221.db2.gz PVURZEZRNPZNAW-CRCLSJGQSA-N 0 0 184.268 0.805 10 0 ACAERN C[C@@H]1C[C@H]1CN1C[C@H](O)CC1=O 167304761 344302235 /nfs/dbraw/zinc/30/22/35/344302235.db2.gz NHMHFJJAMDFQIG-GJMOJQLCSA-N 0 0 169.224 0.236 10 0 ACAERN Cc1ccncc1CNC(=S)NN 167311057 344302288 /nfs/dbraw/zinc/30/22/88/344302288.db2.gz KGLOGRQGKDTPGB-UHFFFAOYSA-N 0 0 196.279 0.228 10 0 ACAERN Cc1ccncc1CNC=O 167322648 344302326 /nfs/dbraw/zinc/30/23/26/344302326.db2.gz HRXVCMTXAYIQEC-UHFFFAOYSA-N 0 0 150.181 0.636 10 0 ACAERN C[C@H]1C[C@H]1CN1C(=S)N=NC1N 167314660 344302333 /nfs/dbraw/zinc/30/23/33/344302333.db2.gz PVURZEZRNPZNAW-WHFBIAKZSA-N 0 0 184.268 0.805 10 0 ACAERN C[C@@H]1C[C@H]1CN1C(=S)N=NC1N 167314556 344302374 /nfs/dbraw/zinc/30/23/74/344302374.db2.gz PVURZEZRNPZNAW-UHNVWZDZSA-N 0 0 184.268 0.805 10 0 ACAERN C[C@H]1C[C@H]1CNC=O 167317769 344302425 /nfs/dbraw/zinc/30/24/25/344302425.db2.gz OKMZHFCIMHNMFK-WDSKDSINSA-N 0 0 113.160 0.388 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C[C@H](O)CC1=O 167304564 344302428 /nfs/dbraw/zinc/30/24/28/344302428.db2.gz NHMHFJJAMDFQIG-BWZBUEFSSA-N 0 0 169.224 0.236 10 0 ACAERN C[C@@H]1C[C@@H]1CNC=O 167317427 344302549 /nfs/dbraw/zinc/30/25/49/344302549.db2.gz OKMZHFCIMHNMFK-PHDIDXHHSA-N 0 0 113.160 0.388 10 0 ACAERN C[C@@H]1C[C@H]1CNC=O 167317651 344302558 /nfs/dbraw/zinc/30/25/58/344302558.db2.gz OKMZHFCIMHNMFK-RITPCOANSA-N 0 0 113.160 0.388 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C(=S)N=NC1N 167314333 344302630 /nfs/dbraw/zinc/30/26/30/344302630.db2.gz PVURZEZRNPZNAW-RFZPGFLSSA-N 0 0 184.268 0.805 10 0 ACAERN NN[C@@H](C1CC1)[C@@H]1CCOC1 167349933 344302744 /nfs/dbraw/zinc/30/27/44/344302744.db2.gz MOXBGQSLATVUIW-SFYZADRCSA-N 0 0 156.229 0.265 10 0 ACAERN NN[C@H](C1=COCCC1)C1CC1 167343884 344302785 /nfs/dbraw/zinc/30/27/85/344302785.db2.gz QYYYTXKCOGVXRS-VIFPVBQESA-N 0 0 168.240 0.923 10 0 ACAERN Nc1ncnc2nc(C3CC3)[nH]c12 167343996 344302838 /nfs/dbraw/zinc/30/28/38/344302838.db2.gz XCZGZVQAGPANEO-UHFFFAOYSA-N 0 0 175.195 0.813 10 0 ACAERN Nc1ncnc2nc(C(F)F)[nH]c12 167349527 344302843 /nfs/dbraw/zinc/30/28/43/344302843.db2.gz ZSPITAIHGNSZPN-UHFFFAOYSA-N 0 0 185.137 0.873 10 0 ACAERN COCCc1nc2ncnc(N)c2[nH]1 167341445 344302926 /nfs/dbraw/zinc/30/29/26/344302926.db2.gz QWMCLYXIEKUMOH-UHFFFAOYSA-N 0 0 193.210 0.124 10 0 ACAERN COCc1nc2ncnc(N)c2[nH]1 167345880 344303140 /nfs/dbraw/zinc/30/31/40/344303140.db2.gz LTYFZDNSSATWPR-UHFFFAOYSA-N 0 0 179.183 0.082 10 0 ACAERN NN[C@@H](C1=COCCC1)C1CC1 167343788 344303145 /nfs/dbraw/zinc/30/31/45/344303145.db2.gz QYYYTXKCOGVXRS-SECBINFHSA-N 0 0 168.240 0.923 10 0 ACAERN CSCc1nc2ncnc(N)c2[nH]1 167343517 344303160 /nfs/dbraw/zinc/30/31/60/344303160.db2.gz XSQCRAIWDMYOLP-UHFFFAOYSA-N 0 0 195.251 0.798 10 0 ACAERN C[C@H]1C[C@@H]1CN1CC(=O)NC1=O 167362732 344303356 /nfs/dbraw/zinc/30/33/56/344303356.db2.gz SNCPUABNLBKWKX-NTSWFWBYSA-N 0 0 168.196 0.194 10 0 ACAERN CCOCc1nc2ncnc(N)c2[nH]1 167351730 344303378 /nfs/dbraw/zinc/30/33/78/344303378.db2.gz VCVVUHIMUOXAMG-UHFFFAOYSA-N 0 0 193.210 0.472 10 0 ACAERN CC(=O)c1nc2c(N)[nH+]cnc2[n-]1 167352551 344303386 /nfs/dbraw/zinc/30/33/86/344303386.db2.gz VYECBDNURGEOCM-UHFFFAOYSA-N 0 0 177.167 0.138 10 0 ACAERN NN[C@H](C1CC1)[C@@H]1CCOC1 167350042 344303402 /nfs/dbraw/zinc/30/34/02/344303402.db2.gz MOXBGQSLATVUIW-HTQZYQBOSA-N 0 0 156.229 0.265 10 0 ACAERN C[C@@H]1C[C@H]1CN1CCC(=O)NC1=O 167363308 344303414 /nfs/dbraw/zinc/30/34/14/344303414.db2.gz DCPLXPJWIMZMGF-RQJHMYQMSA-N 0 0 182.223 0.584 10 0 ACAERN COc1cc(N)c(OC)c(N)c1OC 167351605 344303441 /nfs/dbraw/zinc/30/34/41/344303441.db2.gz KQNNGENVXIYUNP-UHFFFAOYSA-N 0 0 198.222 0.877 10 0 ACAERN NN[C@H](c1cncnc1)C1CC1 167351108 344303460 /nfs/dbraw/zinc/30/34/60/344303460.db2.gz XWPRICGCGZBXLW-QMMMGPOBSA-N 0 0 164.212 0.391 10 0 ACAERN NN[C@@H](c1cncnc1)C1CC1 167351022 344303493 /nfs/dbraw/zinc/30/34/93/344303493.db2.gz XWPRICGCGZBXLW-MRVPVSSYSA-N 0 0 164.212 0.391 10 0 ACAERN C[C@@H]1C[C@H]1CN1CC(=O)NC1=O 167362845 344303504 /nfs/dbraw/zinc/30/35/04/344303504.db2.gz SNCPUABNLBKWKX-RITPCOANSA-N 0 0 168.196 0.194 10 0 ACAERN C[C@H]1C[C@H]1CN1CCC(=O)NC1=O 167363402 344303521 /nfs/dbraw/zinc/30/35/21/344303521.db2.gz DCPLXPJWIMZMGF-BQBZGAKWSA-N 0 0 182.223 0.584 10 0 ACAERN CCNS(=O)(=O)c1ccc(C)o1 167359877 344303574 /nfs/dbraw/zinc/30/35/74/344303574.db2.gz JQXVWYLNVNPFMH-UHFFFAOYSA-N 0 0 189.236 0.886 10 0 ACAERN NN[C@H](C1CC1)[C@H]1CCOC1 167350254 344303592 /nfs/dbraw/zinc/30/35/92/344303592.db2.gz MOXBGQSLATVUIW-JGVFFNPUSA-N 0 0 156.229 0.265 10 0 ACAERN C[C@H]1C[C@@H]1CN1CCC(=O)NC1=O 167363191 344303608 /nfs/dbraw/zinc/30/36/08/344303608.db2.gz DCPLXPJWIMZMGF-NKWVEPMBSA-N 0 0 182.223 0.584 10 0 ACAERN C[C@H]1C[C@H]1CNc1n[nH]c(N)n1 167360434 344303609 /nfs/dbraw/zinc/30/36/09/344303609.db2.gz VOFFVZCLAIBHGO-WHFBIAKZSA-N 0 0 167.216 0.455 10 0 ACAERN C[C@@H]1C[C@@H]1CN1CC(=O)NC1=O 167362622 344303613 /nfs/dbraw/zinc/30/36/13/344303613.db2.gz SNCPUABNLBKWKX-PHDIDXHHSA-N 0 0 168.196 0.194 10 0 ACAERN NN[C@@H](C1CC1)[C@H]1CCOC1 167350155 344303617 /nfs/dbraw/zinc/30/36/17/344303617.db2.gz MOXBGQSLATVUIW-YUMQZZPRSA-N 0 0 156.229 0.265 10 0 ACAERN C[C@@H]1C[C@@H]1CN1CCC(=O)NC1=O 167363083 344303637 /nfs/dbraw/zinc/30/36/37/344303637.db2.gz DCPLXPJWIMZMGF-RNFRBKRXSA-N 0 0 182.223 0.584 10 0 ACAERN C[C@H]1C[C@H]1CNc1cc(N)nc(N)n1 167373031 344303788 /nfs/dbraw/zinc/30/37/88/344303788.db2.gz QVPTYTMPVNSWSW-WDSKDSINSA-N 0 0 193.254 0.709 10 0 ACAERN O=C(c1ccc[nH]1)c1ncc[nH]1 167388438 344303881 /nfs/dbraw/zinc/30/38/81/344303881.db2.gz LNVDQCZHMOOXRX-UHFFFAOYSA-N 0 0 161.164 0.969 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1cc(N)nc(N)n1 167372731 344303947 /nfs/dbraw/zinc/30/39/47/344303947.db2.gz QVPTYTMPVNSWSW-PHDIDXHHSA-N 0 0 193.254 0.709 10 0 ACAERN C[C@H]1C[C@@H]1CNc1cc(N)nc(N)n1 167372847 344303969 /nfs/dbraw/zinc/30/39/69/344303969.db2.gz QVPTYTMPVNSWSW-NTSWFWBYSA-N 0 0 193.254 0.709 10 0 ACAERN C[C@@H]1C[C@H]1CNc1cc(N)nc(N)n1 167372951 344303978 /nfs/dbraw/zinc/30/39/78/344303978.db2.gz QVPTYTMPVNSWSW-RITPCOANSA-N 0 0 193.254 0.709 10 0 ACAERN Cc1ccc(S(N)(=O)=O)c(C=O)c1 167405427 344304306 /nfs/dbraw/zinc/30/43/06/344304306.db2.gz KLUPGYCHMIXSSW-UHFFFAOYSA-N 0 0 199.231 0.455 10 0 ACAERN Cc1ccc(S(N)(=O)=O)cc1C=O 167405539 344304440 /nfs/dbraw/zinc/30/44/40/344304440.db2.gz GCCMQFYOKNUDOY-UHFFFAOYSA-N 0 0 199.231 0.455 10 0 ACAERN COC(=O)c1ncn(C(C)C)n1 167411315 344304447 /nfs/dbraw/zinc/30/44/47/344304447.db2.gz LACAJWDXIWZLDU-UHFFFAOYSA-N 0 0 169.184 0.646 10 0 ACAERN CCOC(=O)c1ccc(C)n1N 167404472 344304468 /nfs/dbraw/zinc/30/44/68/344304468.db2.gz BFWQCDZTFLEHTE-UHFFFAOYSA-N 0 0 168.196 0.687 10 0 ACAERN C[C@@H]1C[C@H]1CN1CCNC1=O 167422217 344304751 /nfs/dbraw/zinc/30/47/51/344304751.db2.gz QNVWBTYORQKPQH-RQJHMYQMSA-N 0 0 154.213 0.668 10 0 ACAERN C[C@H]1C[C@H]1Cn1cnnc1CO 167421127 344304816 /nfs/dbraw/zinc/30/48/16/344304816.db2.gz QIKPWOUJYBYSCF-BQBZGAKWSA-N 0 0 167.212 0.426 10 0 ACAERN C[C@@H]1C[C@@H]1CN1CNCC1=O 167433008 344304836 /nfs/dbraw/zinc/30/48/36/344304836.db2.gz SDTVSKPBKRAGSS-RNFRBKRXSA-N 0 0 154.213 0.032 10 0 ACAERN C[C@@H]1C[C@H]1CN1CNC2(CC2)C1=O 167427150 344304848 /nfs/dbraw/zinc/30/48/48/344304848.db2.gz LAIOGDLGJJZXNZ-SFYZADRCSA-N 0 0 180.251 0.564 10 0 ACAERN Clc1ccc(Cn2cncn2)nn1 167416409 344304856 /nfs/dbraw/zinc/30/48/56/344304856.db2.gz HFXQVAHHQJHPAM-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN C[C@@H]1C[C@H]1CN1CNCC1=O 167433231 344304873 /nfs/dbraw/zinc/30/48/73/344304873.db2.gz SDTVSKPBKRAGSS-RQJHMYQMSA-N 0 0 154.213 0.032 10 0 ACAERN C[C@H]1C[C@H]1CN1CNC2(CC2)C1=O 167427251 344304896 /nfs/dbraw/zinc/30/48/96/344304896.db2.gz LAIOGDLGJJZXNZ-YUMQZZPRSA-N 0 0 180.251 0.564 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cnnc1CO 167420925 344304905 /nfs/dbraw/zinc/30/49/05/344304905.db2.gz QIKPWOUJYBYSCF-NKWVEPMBSA-N 0 0 167.212 0.426 10 0 ACAERN C[C@@H]1C[C@@H]1CN1CCNC1=O 167421990 344304914 /nfs/dbraw/zinc/30/49/14/344304914.db2.gz QNVWBTYORQKPQH-RNFRBKRXSA-N 0 0 154.213 0.668 10 0 ACAERN C[C@H]1C[C@@H]1CN1CNC2(CC2)C1=O 167427037 344304923 /nfs/dbraw/zinc/30/49/23/344304923.db2.gz LAIOGDLGJJZXNZ-JGVFFNPUSA-N 0 0 180.251 0.564 10 0 ACAERN C[C@H]1C[C@@H]1CN1CNCC1=O 167433118 344304986 /nfs/dbraw/zinc/30/49/86/344304986.db2.gz SDTVSKPBKRAGSS-NKWVEPMBSA-N 0 0 154.213 0.032 10 0 ACAERN C[C@@H]1C[C@@H]1CN1CNC2(CC2)C1=O 167426936 344304990 /nfs/dbraw/zinc/30/49/90/344304990.db2.gz LAIOGDLGJJZXNZ-HTQZYQBOSA-N 0 0 180.251 0.564 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cnnc1CO 167420819 344305017 /nfs/dbraw/zinc/30/50/17/344305017.db2.gz QIKPWOUJYBYSCF-RNFRBKRXSA-N 0 0 167.212 0.426 10 0 ACAERN O=C1C=CC[C@H]2CCCN12 167432248 344305020 /nfs/dbraw/zinc/30/50/20/344305020.db2.gz OGLYOSZBLDFBFC-ZETCQYMHSA-N 0 0 137.182 0.937 10 0 ACAERN C[C@H]1C[C@H]1CN1CCNC1=O 167422326 344305022 /nfs/dbraw/zinc/30/50/22/344305022.db2.gz QNVWBTYORQKPQH-BQBZGAKWSA-N 0 0 154.213 0.668 10 0 ACAERN C[C@H]1C[C@@H]1CN1CCNC1=O 167422106 344305023 /nfs/dbraw/zinc/30/50/23/344305023.db2.gz QNVWBTYORQKPQH-NKWVEPMBSA-N 0 0 154.213 0.668 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cnnc1CO 167421024 344305037 /nfs/dbraw/zinc/30/50/37/344305037.db2.gz QIKPWOUJYBYSCF-RQJHMYQMSA-N 0 0 167.212 0.426 10 0 ACAERN C[C@H]1C[C@H]1CN1CNCC1=O 167433333 344305262 /nfs/dbraw/zinc/30/52/62/344305262.db2.gz SDTVSKPBKRAGSS-BQBZGAKWSA-N 0 0 154.213 0.032 10 0 ACAERN COc1nccnc1[C@@H](O)C1CC1 167453879 344305266 /nfs/dbraw/zinc/30/52/66/344305266.db2.gz GUIJDJWDZALUOB-QMMMGPOBSA-N 0 0 180.207 0.929 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C(=O)CN[C@H]1C 167434765 344305324 /nfs/dbraw/zinc/30/53/24/344305324.db2.gz CDMSDOVTWQUPCO-BWZBUEFSSA-N 0 0 168.240 0.420 10 0 ACAERN CC1(C)CC[C@@H](O)C1=O 167439980 344305369 /nfs/dbraw/zinc/30/53/69/344305369.db2.gz GPHUADIEACSXQA-RXMQYKEDSA-N 0 0 128.171 0.736 10 0 ACAERN Nc1cc[nH]c1 167452496 344305395 /nfs/dbraw/zinc/30/53/95/344305395.db2.gz ZEXGMSRTZFKOQY-UHFFFAOYSA-N 0 0 82.106 0.123 10 0 ACAERN CC1(C)CC[C@H](O)C1=O 167440066 344305409 /nfs/dbraw/zinc/30/54/09/344305409.db2.gz GPHUADIEACSXQA-YFKPBYRVSA-N 0 0 128.171 0.736 10 0 ACAERN COc1nccnc1[C@]1(O)CCOC1 167449281 344305442 /nfs/dbraw/zinc/30/54/42/344305442.db2.gz BKOZRHMHMWVBJP-VIFPVBQESA-N 0 0 196.206 0.093 10 0 ACAERN COc1nccnc1[C@H](O)C1CC1 167453759 344305469 /nfs/dbraw/zinc/30/54/69/344305469.db2.gz GUIJDJWDZALUOB-MRVPVSSYSA-N 0 0 180.207 0.929 10 0 ACAERN C[C@@H]1C[C@H]1CN1C(=O)CN[C@H]1C 167434971 344305472 /nfs/dbraw/zinc/30/54/72/344305472.db2.gz CDMSDOVTWQUPCO-PRJMDXOYSA-N 0 0 168.240 0.420 10 0 ACAERN Cn1nccc1[C@H](NN)C(C)(C)C 167446743 344305510 /nfs/dbraw/zinc/30/55/10/344305510.db2.gz NCUUUUZYMDCIMU-QMMMGPOBSA-N 0 0 182.271 0.971 10 0 ACAERN Cn1nccc1[C@@H](NN)C(C)(C)C 167446634 344305554 /nfs/dbraw/zinc/30/55/54/344305554.db2.gz NCUUUUZYMDCIMU-MRVPVSSYSA-N 0 0 182.271 0.971 10 0 ACAERN CC[C@@H](O)c1nccnc1OC 167455882 344305869 /nfs/dbraw/zinc/30/58/69/344305869.db2.gz KHDUWBXPAFOLSJ-ZCFIWIBFSA-N 0 0 168.196 0.929 10 0 ACAERN COc1nccnc1C1(O)CCC1 167463082 344305884 /nfs/dbraw/zinc/30/58/84/344305884.db2.gz MCEBOXXMPBVZIP-UHFFFAOYSA-N 0 0 180.207 0.857 10 0 ACAERN NCc1ncn(Cc2nccs2)n1 167470795 344305906 /nfs/dbraw/zinc/30/59/06/344305906.db2.gz ILTUDRHKXCMGGT-UHFFFAOYSA-N 0 0 195.251 0.242 10 0 ACAERN COC(=O)[C@H](O)C1=CCCCO1 167466517 344305910 /nfs/dbraw/zinc/30/59/10/344305910.db2.gz KSKHAEPJIMQSKA-SSDOTTSWSA-N 0 0 172.180 0.215 10 0 ACAERN NCc1ncn(Cc2cccs2)n1 167465391 344305974 /nfs/dbraw/zinc/30/59/74/344305974.db2.gz TVKMHCCDKPUCJQ-UHFFFAOYSA-N 0 0 194.263 0.847 10 0 ACAERN CC[C@H](O)c1nccnc1OC 167455787 344305998 /nfs/dbraw/zinc/30/59/98/344305998.db2.gz KHDUWBXPAFOLSJ-LURJTMIESA-N 0 0 168.196 0.929 10 0 ACAERN COC(=O)[C@@H](O)C1=CCCCO1 167466624 344306005 /nfs/dbraw/zinc/30/60/05/344306005.db2.gz KSKHAEPJIMQSKA-ZETCQYMHSA-N 0 0 172.180 0.215 10 0 ACAERN CNC(=O)c1ccsn1 167473366 344306258 /nfs/dbraw/zinc/30/62/58/344306258.db2.gz GIOIVBNVBIOBBR-UHFFFAOYSA-N 0 0 142.183 0.503 10 0 ACAERN CNCc1ncn(C(C)C)n1 167485477 344306505 /nfs/dbraw/zinc/30/65/05/344306505.db2.gz QZCXDUUKCCFKFO-UHFFFAOYSA-N 0 0 154.217 0.578 10 0 ACAERN CCn1cnc(CNC)n1 167474801 344306525 /nfs/dbraw/zinc/30/65/25/344306525.db2.gz BBCMTGLGXVABNM-UHFFFAOYSA-N 0 0 140.190 0.017 10 0 ACAERN COc1nccnc1[C@@H](O)C(F)F 167501613 344306710 /nfs/dbraw/zinc/30/67/10/344306710.db2.gz LRHIPRUMWXIDMW-RXMQYKEDSA-N 0 0 190.149 0.784 10 0 ACAERN COc1nccnc1C(=O)C(F)F 167488912 344306947 /nfs/dbraw/zinc/30/69/47/344306947.db2.gz GKINTZRAKAOLSE-UHFFFAOYSA-N 0 0 188.133 0.933 10 0 ACAERN COc1nccnc1[C@H](O)C(F)F 167501526 344306998 /nfs/dbraw/zinc/30/69/98/344306998.db2.gz LRHIPRUMWXIDMW-YFKPBYRVSA-N 0 0 190.149 0.784 10 0 ACAERN CNCc1ncn(C2CCOCC2)n1 167493243 344307042 /nfs/dbraw/zinc/30/70/42/344307042.db2.gz FTSFPHGMFNTVKU-UHFFFAOYSA-N 0 0 196.254 0.349 10 0 ACAERN NN[C@@H](c1cnccn1)c1ccco1 167527008 344307222 /nfs/dbraw/zinc/30/72/22/344307222.db2.gz PIUWWLHKKCSFTA-VIFPVBQESA-N 0 0 190.206 0.622 10 0 ACAERN NN[C@H](c1cnccn1)c1ccco1 167526903 344307235 /nfs/dbraw/zinc/30/72/35/344307235.db2.gz PIUWWLHKKCSFTA-SECBINFHSA-N 0 0 190.206 0.622 10 0 ACAERN C[C@H]1CCN2C(=O)NC(=O)[C@@H]2C1 167569930 344308132 /nfs/dbraw/zinc/30/81/32/344308132.db2.gz YMXWYZXGFYTZPF-WDSKDSINSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H]1CCN2C(=O)NC(=O)[C@@H]2C1 167569816 344308214 /nfs/dbraw/zinc/30/82/14/344308214.db2.gz YMXWYZXGFYTZPF-RITPCOANSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H]1CCN2C(=O)NC(=O)[C@H]2C1 167570038 344308337 /nfs/dbraw/zinc/30/83/37/344308337.db2.gz YMXWYZXGFYTZPF-PHDIDXHHSA-N 0 0 168.196 0.337 10 0 ACAERN CN(CCCC#N)C(=O)[C@H]1CCCO1 167567234 344308343 /nfs/dbraw/zinc/30/83/43/344308343.db2.gz XMRRUMCVYCFYHK-SECBINFHSA-N 0 0 196.250 0.928 10 0 ACAERN N[C@@H](C1=CCCCO1)c1nc[nH]n1 167597078 344308571 /nfs/dbraw/zinc/30/85/71/344308571.db2.gz YDDOWMVWENSRDV-ZETCQYMHSA-N 0 0 180.211 0.499 10 0 ACAERN CN[C@H](C1=CCCCO1)c1nc[nH]n1 167597212 344308631 /nfs/dbraw/zinc/30/86/31/344308631.db2.gz GSPOWYATOPXDGN-MRVPVSSYSA-N 0 0 194.238 0.760 10 0 ACAERN N[C@H](C1=CCCCO1)c1nc[nH]n1 167596973 344308734 /nfs/dbraw/zinc/30/87/34/344308734.db2.gz YDDOWMVWENSRDV-SSDOTTSWSA-N 0 0 180.211 0.499 10 0 ACAERN Cn1cnc(CNC2CC2)n1 167585431 344308777 /nfs/dbraw/zinc/30/87/77/344308777.db2.gz WVYMDIAZABYMPP-UHFFFAOYSA-N 0 0 152.201 0.067 10 0 ACAERN NN[C@@H](c1ncccn1)C1CC1 167583299 344308798 /nfs/dbraw/zinc/30/87/98/344308798.db2.gz DOHOIYJHXFDMJZ-SSDOTTSWSA-N 0 0 164.212 0.391 10 0 ACAERN NN[C@H](c1ncccn1)C1CC1 167583406 344308928 /nfs/dbraw/zinc/30/89/28/344308928.db2.gz DOHOIYJHXFDMJZ-ZETCQYMHSA-N 0 0 164.212 0.391 10 0 ACAERN CN[C@@H](C1=CCCCO1)c1nc[nH]n1 167597328 344308940 /nfs/dbraw/zinc/30/89/40/344308940.db2.gz GSPOWYATOPXDGN-QMMMGPOBSA-N 0 0 194.238 0.760 10 0 ACAERN C[C@@H]1CC[NH2+][C@H](c2n[nH]c(=O)[n-]2)C1 167611132 344309183 /nfs/dbraw/zinc/30/91/83/344309183.db2.gz DEUQPJHSJXVJDJ-RITPCOANSA-N 0 0 182.227 0.159 10 0 ACAERN C[C@@H]1CC[NH2+][C@@H](c2n[nH]c(=O)[n-]2)C1 167611339 344309259 /nfs/dbraw/zinc/30/92/59/344309259.db2.gz DEUQPJHSJXVJDJ-PHDIDXHHSA-N 0 0 182.227 0.159 10 0 ACAERN C[C@H]1CC[NH2+][C@H](c2n[nH]c(=O)[n-]2)C1 167611229 344309351 /nfs/dbraw/zinc/30/93/51/344309351.db2.gz DEUQPJHSJXVJDJ-WDSKDSINSA-N 0 0 182.227 0.159 10 0 ACAERN C[C@H]1CC[NH2+][C@@H](c2n[nH]c(=O)[n-]2)C1 167611441 344309388 /nfs/dbraw/zinc/30/93/88/344309388.db2.gz DEUQPJHSJXVJDJ-NTSWFWBYSA-N 0 0 182.227 0.159 10 0 ACAERN CC(C)[C@@H](NN)c1ncccn1 167607066 344309415 /nfs/dbraw/zinc/30/94/15/344309415.db2.gz ITDVKABCGLREFX-SSDOTTSWSA-N 0 0 166.228 0.637 10 0 ACAERN CC(C)[C@H](NN)c1ncccn1 167606982 344309417 /nfs/dbraw/zinc/30/94/17/344309417.db2.gz ITDVKABCGLREFX-ZETCQYMHSA-N 0 0 166.228 0.637 10 0 ACAERN C[C@H](NN)c1ncccn1 167624537 344309575 /nfs/dbraw/zinc/30/95/75/344309575.db2.gz PGXXNINYCRJPAW-YFKPBYRVSA-N 0 0 138.174 0.001 10 0 ACAERN C[C@@H](NN)c1ncccn1 167624644 344309593 /nfs/dbraw/zinc/30/95/93/344309593.db2.gz PGXXNINYCRJPAW-RXMQYKEDSA-N 0 0 138.174 0.001 10 0 ACAERN N[C@@H](C1=CCCCO1)c1cn[nH]n1 167629080 344309700 /nfs/dbraw/zinc/30/97/00/344309700.db2.gz URONYVILIBIEBP-MRVPVSSYSA-N 0 0 180.211 0.499 10 0 ACAERN CN[C@H](C1=CCCCO1)c1cn[nH]n1 167629188 344309826 /nfs/dbraw/zinc/30/98/26/344309826.db2.gz KTDGCJAIGWLZJQ-VIFPVBQESA-N 0 0 194.238 0.760 10 0 ACAERN CN[C@@H](C1=CCCCO1)c1cn[nH]n1 167629298 344309859 /nfs/dbraw/zinc/30/98/59/344309859.db2.gz KTDGCJAIGWLZJQ-SECBINFHSA-N 0 0 194.238 0.760 10 0 ACAERN N[C@H](C1=CCCCO1)c1cn[nH]n1 167628965 344309916 /nfs/dbraw/zinc/30/99/16/344309916.db2.gz URONYVILIBIEBP-QMMMGPOBSA-N 0 0 180.211 0.499 10 0 ACAERN C[NH2+]Cc1nc(C(=O)[O-])c(C)s1 167631375 344310122 /nfs/dbraw/zinc/31/01/22/344310122.db2.gz ILBKMDSPESMKRD-UHFFFAOYSA-N 0 0 186.236 0.869 10 0 ACAERN CNC(=O)c1c[nH]c(=O)c(Cl)c1 167639671 344310238 /nfs/dbraw/zinc/31/02/38/344310238.db2.gz BVRBFAZTJNPIHM-UHFFFAOYSA-N 0 0 186.598 0.388 10 0 ACAERN NN[C@@H](c1ccoc1)c1ncccn1 167633616 344310345 /nfs/dbraw/zinc/31/03/45/344310345.db2.gz DHXBQFZMGBTHBW-QMMMGPOBSA-N 0 0 190.206 0.622 10 0 ACAERN NN[C@H](c1ccoc1)c1ncccn1 167633520 344310351 /nfs/dbraw/zinc/31/03/51/344310351.db2.gz DHXBQFZMGBTHBW-MRVPVSSYSA-N 0 0 190.206 0.622 10 0 ACAERN OC[C@H]1CCC(=S)N1 167640760 344310370 /nfs/dbraw/zinc/31/03/70/344310370.db2.gz OJUJNLAENWACEH-SCSAIBSYSA-N 0 0 131.200 0.058 10 0 ACAERN COC(=O)c1csc(N(C)C)n1 167660775 344310718 /nfs/dbraw/zinc/31/07/18/344310718.db2.gz STEULARSFWNQEQ-UHFFFAOYSA-N 0 0 186.236 0.996 10 0 ACAERN FC1(C2=CCCCO2)CNC1 167677463 344310997 /nfs/dbraw/zinc/31/09/97/344310997.db2.gz MRZPSNAINWAPOC-UHFFFAOYSA-N 0 0 157.188 0.992 10 0 ACAERN CC[C@H]1CC[NH2+][C@@H](C(=O)[N-]C#N)C1 167679454 344311038 /nfs/dbraw/zinc/31/10/38/344311038.db2.gz CFPSIXZLNOQDRX-JGVFFNPUSA-N 0 0 181.239 0.362 10 0 ACAERN CC[C@@H]1CC[NH2+][C@@H](C(=O)[N-]C#N)C1 167679341 344311107 /nfs/dbraw/zinc/31/11/07/344311107.db2.gz CFPSIXZLNOQDRX-HTQZYQBOSA-N 0 0 181.239 0.362 10 0 ACAERN CC[C@H]1CC[NH2+][C@H](C(=O)[N-]C#N)C1 167679246 344311131 /nfs/dbraw/zinc/31/11/31/344311131.db2.gz CFPSIXZLNOQDRX-YUMQZZPRSA-N 0 0 181.239 0.362 10 0 ACAERN CC[C@@H]1CC[NH2+][C@H](C(=O)[N-]C#N)C1 167679145 344311167 /nfs/dbraw/zinc/31/11/67/344311167.db2.gz CFPSIXZLNOQDRX-SFYZADRCSA-N 0 0 181.239 0.362 10 0 ACAERN C[NH2+]C[C@H]1CCCCS1(=O)=O 167699241 344311846 /nfs/dbraw/zinc/31/18/46/344311846.db2.gz ITKJJBNKVOBVHE-SSDOTTSWSA-N 0 0 177.269 0.173 10 0 ACAERN CC[NH2+]C[C@@H](C)S(C)(=O)=O 167699377 344311881 /nfs/dbraw/zinc/31/18/81/344311881.db2.gz XBEIPVATPYZOKA-ZCFIWIBFSA-N 0 0 165.258 0.029 10 0 ACAERN CC[NH2+]C[C@@H]1CCCCS1(=O)=O 167699562 344311887 /nfs/dbraw/zinc/31/18/87/344311887.db2.gz KKGMFCLJPRMHKM-QMMMGPOBSA-N 0 0 191.296 0.563 10 0 ACAERN C[NH2+]C[C@@H]1CCCCS1(=O)=O 167699166 344311899 /nfs/dbraw/zinc/31/18/99/344311899.db2.gz ITKJJBNKVOBVHE-ZETCQYMHSA-N 0 0 177.269 0.173 10 0 ACAERN CC[NH2+]C[C@H](C)S(C)(=O)=O 167699454 344312114 /nfs/dbraw/zinc/31/21/14/344312114.db2.gz XBEIPVATPYZOKA-LURJTMIESA-N 0 0 165.258 0.029 10 0 ACAERN CC[NH2+]C[C@H]1CCCCS1(=O)=O 167699644 344312120 /nfs/dbraw/zinc/31/21/20/344312120.db2.gz KKGMFCLJPRMHKM-MRVPVSSYSA-N 0 0 191.296 0.563 10 0 ACAERN CC(C)C(=O)[C@@H](C)S(C)(=O)=O 167718520 344312305 /nfs/dbraw/zinc/31/23/05/344312305.db2.gz VYEWCSUKZJJZPK-ZCFIWIBFSA-N 0 0 178.253 0.645 10 0 ACAERN N[C@@H](C(F)F)[C@H]1CCCO1 167719338 344312345 /nfs/dbraw/zinc/31/23/45/344312345.db2.gz JWQPOSZLHMATBG-RFZPGFLSSA-N 0 0 151.156 0.758 10 0 ACAERN N[C@H](C(F)F)[C@@H]1CCCO1 167719222 344312367 /nfs/dbraw/zinc/31/23/67/344312367.db2.gz JWQPOSZLHMATBG-WHFBIAKZSA-N 0 0 151.156 0.758 10 0 ACAERN CC(C)C(=O)[C@H](C)S(C)(=O)=O 167718631 344312384 /nfs/dbraw/zinc/31/23/84/344312384.db2.gz VYEWCSUKZJJZPK-LURJTMIESA-N 0 0 178.253 0.645 10 0 ACAERN CC[C@@H]1CCN2C(=O)NC(=O)[C@@H]2C1 167712588 344312413 /nfs/dbraw/zinc/31/24/13/344312413.db2.gz CKDDWWBUQSBUBG-RQJHMYQMSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@H]1CCN2C(=O)NC(=O)[C@@H]2C1 167712703 344312432 /nfs/dbraw/zinc/31/24/32/344312432.db2.gz CKDDWWBUQSBUBG-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@@H]1CCN2C(=O)NC(=O)[C@H]2C1 167712796 344312488 /nfs/dbraw/zinc/31/24/88/344312488.db2.gz CKDDWWBUQSBUBG-RNFRBKRXSA-N 0 0 182.223 0.727 10 0 ACAERN N[C@H](C(F)F)[C@H]1CCCO1 167719115 344312526 /nfs/dbraw/zinc/31/25/26/344312526.db2.gz JWQPOSZLHMATBG-UHNVWZDZSA-N 0 0 151.156 0.758 10 0 ACAERN CC[C@H]1CCN2C(=O)NC(=O)[C@H]2C1 167712909 344312540 /nfs/dbraw/zinc/31/25/40/344312540.db2.gz CKDDWWBUQSBUBG-NKWVEPMBSA-N 0 0 182.223 0.727 10 0 ACAERN CCCCn1ncc(N)c1N 167728336 344312847 /nfs/dbraw/zinc/31/28/47/344312847.db2.gz MNOACMVWEOQWAM-UHFFFAOYSA-N 0 0 154.217 0.848 10 0 ACAERN N[C@@H](C(F)F)[C@@H]1CCCO1 167719447 344313092 /nfs/dbraw/zinc/31/30/92/344313092.db2.gz JWQPOSZLHMATBG-CRCLSJGQSA-N 0 0 151.156 0.758 10 0 ACAERN CCC(=O)[C@@H]1CCCCS1(=O)=O 167731067 344313096 /nfs/dbraw/zinc/31/30/96/344313096.db2.gz QMOYKRMUZSDSIU-QMMMGPOBSA-N 0 0 190.264 0.933 10 0 ACAERN CCC(=O)[C@H]1CCCCS1(=O)=O 167731172 344313120 /nfs/dbraw/zinc/31/31/20/344313120.db2.gz QMOYKRMUZSDSIU-MRVPVSSYSA-N 0 0 190.264 0.933 10 0 ACAERN C[C@@H](c1cc(N)n[nH]1)S(C)(=O)=O 167744619 344313250 /nfs/dbraw/zinc/31/32/50/344313250.db2.gz VREWJKNESMPKHZ-BYPYZUCNSA-N 0 0 189.240 0.098 10 0 ACAERN Cc1ccnc(N)c1C(=O)CN 167746691 344313579 /nfs/dbraw/zinc/31/35/79/344313579.db2.gz DTBNFMWUBSFCCG-UHFFFAOYSA-N 0 0 165.196 0.114 10 0 ACAERN C[C@H](c1cc(N)n[nH]1)S(C)(=O)=O 167744724 344313646 /nfs/dbraw/zinc/31/36/46/344313646.db2.gz VREWJKNESMPKHZ-SCSAIBSYSA-N 0 0 189.240 0.098 10 0 ACAERN C[C@@H](c1cc(N)on1)S(C)(=O)=O 167765917 344313880 /nfs/dbraw/zinc/31/38/80/344313880.db2.gz LMSFWTOYFKLETM-BYPYZUCNSA-N 0 0 190.224 0.362 10 0 ACAERN Cc1cnc(N)c(C(=O)CN)c1 167760800 344314015 /nfs/dbraw/zinc/31/40/15/344314015.db2.gz SURHVERLEPXIQK-UHFFFAOYSA-N 0 0 165.196 0.114 10 0 ACAERN C[C@H](c1cc(N)on1)S(C)(=O)=O 167766041 344314030 /nfs/dbraw/zinc/31/40/30/344314030.db2.gz LMSFWTOYFKLETM-SCSAIBSYSA-N 0 0 190.224 0.362 10 0 ACAERN NCC(=O)c1cc(Cl)cnc1N 167754325 344314042 /nfs/dbraw/zinc/31/40/42/344314042.db2.gz YPZIOQVSUZLHJB-UHFFFAOYSA-N 0 0 185.614 0.459 10 0 ACAERN Cc1nnc([C@H](C)S(C)(=O)=O)[nH]1 167777860 344314472 /nfs/dbraw/zinc/31/44/72/344314472.db2.gz NQZQRWNKHGUXCI-BYPYZUCNSA-N 0 0 189.240 0.219 10 0 ACAERN Cc1nnc([C@@H](C)S(C)(=O)=O)[nH]1 167777740 344314516 /nfs/dbraw/zinc/31/45/16/344314516.db2.gz NQZQRWNKHGUXCI-SCSAIBSYSA-N 0 0 189.240 0.219 10 0 ACAERN CCOC(=O)c1ccc(N)[nH]1 167776903 344314603 /nfs/dbraw/zinc/31/46/03/344314603.db2.gz ANTHFHVGTRVQHZ-UHFFFAOYSA-N 0 0 154.169 0.194 10 0 ACAERN CNc1cc2[nH]c(=O)oc2cc1N 167793884 344314631 /nfs/dbraw/zinc/31/46/31/344314631.db2.gz ILPWZMLIFPRDMF-UHFFFAOYSA-N 0 0 179.179 0.745 10 0 ACAERN CC[C@H]1CCN2C(N)=NC(=O)[C@H]2C1 167814497 344314921 /nfs/dbraw/zinc/31/49/21/344314921.db2.gz TVQSATPSOCHVQK-NKWVEPMBSA-N 0 0 181.239 0.332 10 0 ACAERN CC[C@H]1CCN2C(N)=NC(=O)[C@@H]2C1 167814295 344314987 /nfs/dbraw/zinc/31/49/87/344314987.db2.gz TVQSATPSOCHVQK-BQBZGAKWSA-N 0 0 181.239 0.332 10 0 ACAERN CC[C@@H]1CCN2C(N)=NC(=O)[C@H]2C1 167814404 344314981 /nfs/dbraw/zinc/31/49/81/344314981.db2.gz TVQSATPSOCHVQK-RNFRBKRXSA-N 0 0 181.239 0.332 10 0 ACAERN CC[C@@H]1CCN2C(N)=NC(=O)[C@@H]2C1 167814199 344314985 /nfs/dbraw/zinc/31/49/85/344314985.db2.gz TVQSATPSOCHVQK-RQJHMYQMSA-N 0 0 181.239 0.332 10 0 ACAERN CC[C@H](NN)C1=CCCCO1 167876152 344315853 /nfs/dbraw/zinc/31/58/53/344315853.db2.gz IFGAHQOREAQIJI-ZETCQYMHSA-N 0 0 156.229 0.923 10 0 ACAERN C[C@H](NN)C1=CCCCO1 167876368 344315904 /nfs/dbraw/zinc/31/59/04/344315904.db2.gz MDESTTBJQGQJKJ-LURJTMIESA-N 0 0 142.202 0.533 10 0 ACAERN CC[C@@H](NN)C1=CCCCO1 167876261 344316125 /nfs/dbraw/zinc/31/61/25/344316125.db2.gz IFGAHQOREAQIJI-SSDOTTSWSA-N 0 0 156.229 0.923 10 0 ACAERN NNCC1=CCCCO1 167891078 344316182 /nfs/dbraw/zinc/31/61/82/344316182.db2.gz DVNYONIXZWCLGI-UHFFFAOYSA-N 0 0 128.175 0.144 10 0 ACAERN C[C@@H](NN)C1=CCCCO1 167876467 344316191 /nfs/dbraw/zinc/31/61/91/344316191.db2.gz MDESTTBJQGQJKJ-ZCFIWIBFSA-N 0 0 142.202 0.533 10 0 ACAERN O=S1(=O)CCCC[C@H]1C1(O)CC1 167905400 344316390 /nfs/dbraw/zinc/31/63/90/344316390.db2.gz NSACFIMCDNMWHM-ZETCQYMHSA-N 0 0 190.264 0.479 10 0 ACAERN CC[C@@H]1C[C@]1(O)[C@@H](C)S(C)(=O)=O 167906482 344316407 /nfs/dbraw/zinc/31/64/07/344316407.db2.gz XCVGPUAQHNWPAN-PRJMDXOYSA-N 0 0 192.280 0.581 10 0 ACAERN NN[C@H](C1=CCCCO1)[C@H]1CCCO1 167897750 344316470 /nfs/dbraw/zinc/31/64/70/344316470.db2.gz HQQHVJIFYGEFEX-NXEZZACHSA-N 0 0 198.266 0.692 10 0 ACAERN NN[C@H](C1=CCCCO1)[C@@H]1CCCO1 167897550 344316471 /nfs/dbraw/zinc/31/64/71/344316471.db2.gz HQQHVJIFYGEFEX-VHSXEESVSA-N 0 0 198.266 0.692 10 0 ACAERN CC[C@@H]1C[C@@]1(O)[C@@H](C)S(C)(=O)=O 167906689 344316492 /nfs/dbraw/zinc/31/64/92/344316492.db2.gz XCVGPUAQHNWPAN-BWZBUEFSSA-N 0 0 192.280 0.581 10 0 ACAERN NN[C@@H](C1=CCCCO1)[C@@H]1CCCO1 167897444 344316497 /nfs/dbraw/zinc/31/64/97/344316497.db2.gz HQQHVJIFYGEFEX-UWVGGRQHSA-N 0 0 198.266 0.692 10 0 ACAERN Cn1cc[nH+]c1NCC(C)(C)C(=O)[O-] 167907189 344316506 /nfs/dbraw/zinc/31/65/06/344316506.db2.gz FNSQXDDYTQCIEJ-UHFFFAOYSA-N 0 0 197.238 0.943 10 0 ACAERN [NH3+][C@H](C1CCC1)[P@@H](=O)[O-] 167945943 344317390 /nfs/dbraw/zinc/31/73/90/344317390.db2.gz ABOIHAUOXRVGPH-YFKPBYRVSA-N 0 0 149.130 0.538 10 0 ACAERN CN(C=O)c1cccc(O)c1 167956440 344317569 /nfs/dbraw/zinc/31/75/69/344317569.db2.gz KYUJSJIRIXEZKA-UHFFFAOYSA-N 0 0 151.165 0.985 10 0 ACAERN [NH3+][C@@H](C1CCC1)[P@@H](=O)[O-] 167945833 344317725 /nfs/dbraw/zinc/31/77/25/344317725.db2.gz ABOIHAUOXRVGPH-RXMQYKEDSA-N 0 0 149.130 0.538 10 0 ACAERN C[C@@H]([NH2+]C1(C)CC1)C(=O)[O-] 167991889 344318190 /nfs/dbraw/zinc/31/81/90/344318190.db2.gz GYWJEAINTMVGMD-RXMQYKEDSA-N 0 0 143.186 0.602 10 0 ACAERN OC1(C2=CCCO2)CCOCC1 168002914 344318522 /nfs/dbraw/zinc/31/85/22/344318522.db2.gz YXFNIWZEUAZQIS-UHFFFAOYSA-N 0 0 170.208 0.832 10 0 ACAERN C[C@H](c1cc(N)no1)S(C)(=O)=O 168003410 344318572 /nfs/dbraw/zinc/31/85/72/344318572.db2.gz RBUATVJZHOMQOS-SCSAIBSYSA-N 0 0 190.224 0.362 10 0 ACAERN C[C@@H](c1cc(N)no1)S(C)(=O)=O 168003308 344318692 /nfs/dbraw/zinc/31/86/92/344318692.db2.gz RBUATVJZHOMQOS-BYPYZUCNSA-N 0 0 190.224 0.362 10 0 ACAERN CCc1cc(CC)[nH]c(=O)n1 168024944 344318876 /nfs/dbraw/zinc/31/88/76/344318876.db2.gz HOHXYIDQEIDKCT-UHFFFAOYSA-N 0 0 152.197 0.895 10 0 ACAERN COC(=O)c1ccc(OC)c(CO)c1 168021694 344318932 /nfs/dbraw/zinc/31/89/32/344318932.db2.gz VTKODYZEGWGSTK-UHFFFAOYSA-N 0 0 196.202 0.974 10 0 ACAERN O[C@H](C1=CCCO1)c1ccncn1 168027439 344319528 /nfs/dbraw/zinc/31/95/28/344319528.db2.gz NICBSJWJADVTRW-VIFPVBQESA-N 0 0 178.191 0.814 10 0 ACAERN O[C@@H](C1=CCCO1)c1ccncn1 168027544 344319650 /nfs/dbraw/zinc/31/96/50/344319650.db2.gz NICBSJWJADVTRW-SECBINFHSA-N 0 0 178.191 0.814 10 0 ACAERN O=C1NCCOc2c(F)cccc21 168073453 344320020 /nfs/dbraw/zinc/32/00/20/344320020.db2.gz RTWLOGJWIJDWJN-UHFFFAOYSA-N 0 0 181.166 0.948 10 0 ACAERN COC(=O)CCc1cnc(C)nc1 168079440 344320224 /nfs/dbraw/zinc/32/02/24/344320224.db2.gz YHXHXIQJJWBSOO-UHFFFAOYSA-N 0 0 180.207 0.891 10 0 ACAERN CC1(COc2ccc(N)nn2)COC1 168078350 344320308 /nfs/dbraw/zinc/32/03/08/344320308.db2.gz AMTVKFIFJPTVES-UHFFFAOYSA-N 0 0 195.222 0.474 10 0 in-vitro ACAERN Nc1ncn(-c2ncc(Cl)cn2)n1 168083674 344320355 /nfs/dbraw/zinc/32/03/55/344320355.db2.gz PVHUPJNXHRARIA-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN Cn1nccc1[C@@H](O)C1=CCCO1 168076837 344320372 /nfs/dbraw/zinc/32/03/72/344320372.db2.gz YXBXZHGSAVLCOP-SECBINFHSA-N 0 0 180.207 0.758 10 0 ACAERN OCc1ccccc1-c1c[nH]nn1 168092473 344320437 /nfs/dbraw/zinc/32/04/37/344320437.db2.gz QTHBEOBBXZZYNP-UHFFFAOYSA-N 0 0 175.191 0.964 10 0 ACAERN Nc1cnn(-c2ncc(Cl)cn2)c1 168083097 344320460 /nfs/dbraw/zinc/32/04/60/344320460.db2.gz OWGDDRJMWIRECN-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Cn1nccc1[C@H](O)C1=CCCO1 168076740 344320473 /nfs/dbraw/zinc/32/04/73/344320473.db2.gz YXBXZHGSAVLCOP-VIFPVBQESA-N 0 0 180.207 0.758 10 0 ACAERN NC(=O)C1(O)CCC2(CC2)CC1 168083040 344320484 /nfs/dbraw/zinc/32/04/84/344320484.db2.gz RZWMZHZDTSDUFH-UHFFFAOYSA-N 0 0 169.224 0.557 10 0 ACAERN Nc1ccn(-c2ncc(Cl)cn2)n1 168083462 344320508 /nfs/dbraw/zinc/32/05/08/344320508.db2.gz DJHBHZUVSBMDRN-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Cc1[nH+]ccc(N)c1C(=O)[O-] 168096636 344320610 /nfs/dbraw/zinc/32/06/10/344320610.db2.gz XMCUVSNLCJOLFB-UHFFFAOYSA-N 0 0 152.153 0.670 10 0 ACAERN O=C1NCC2(CCCC2)C(=O)N1 168124445 344321074 /nfs/dbraw/zinc/32/10/74/344321074.db2.gz FGHYPRPLAFRECO-UHFFFAOYSA-N 0 0 168.196 0.386 10 0 ACAERN COC[C@@H](C=C(C)C)NN 168114996 344321108 /nfs/dbraw/zinc/32/11/08/344321108.db2.gz KKIPZBNVMIUIHT-SSDOTTSWSA-N 0 0 144.218 0.431 10 0 ACAERN CCC(F)(F)CNS(C)(=O)=O 168124428 344321120 /nfs/dbraw/zinc/32/11/20/344321120.db2.gz HAPBCEIMZJRNDI-UHFFFAOYSA-N 0 0 187.211 0.581 10 0 ACAERN Fc1cnc(-n2cncn2)c(F)c1 168113849 344321213 /nfs/dbraw/zinc/32/12/13/344321213.db2.gz DTUQNJPSSKCJAC-UHFFFAOYSA-N 0 0 182.133 0.941 10 0 ACAERN NC(=O)/C=C\C1CCC1 168122014 344321222 /nfs/dbraw/zinc/32/12/22/344321222.db2.gz DKWGQNPKGJLUKJ-PLNGDYQASA-N 0 0 125.171 0.828 10 0 ACAERN COC[C@H](C=C(C)C)NN 168114888 344321232 /nfs/dbraw/zinc/32/12/32/344321232.db2.gz KKIPZBNVMIUIHT-ZETCQYMHSA-N 0 0 144.218 0.431 10 0 ACAERN NC(=O)/C=C/C1CCC1 168122117 344321336 /nfs/dbraw/zinc/32/13/36/344321336.db2.gz DKWGQNPKGJLUKJ-SNAWJCMRSA-N 0 0 125.171 0.828 10 0 ACAERN C[C@H]1COc2ccccc2[C@]1(O)CO 168142112 344321587 /nfs/dbraw/zinc/32/15/87/344321587.db2.gz VGVZPIZVPHCYQI-KWQFWETISA-N 0 0 194.230 0.895 10 0 ACAERN N[C@@H](C1=CCCO1)c1ncccn1 168130859 344321592 /nfs/dbraw/zinc/32/15/92/344321592.db2.gz RGEWDIXMLXQSFC-QMMMGPOBSA-N 0 0 177.207 0.781 10 0 ACAERN C[C@@H]1COc2ccccc2[C@@]1(O)CO 168142207 344321623 /nfs/dbraw/zinc/32/16/23/344321623.db2.gz VGVZPIZVPHCYQI-LDYMZIIASA-N 0 0 194.230 0.895 10 0 ACAERN N[C@H](C1=CCCO1)c1ncccn1 168130747 344321630 /nfs/dbraw/zinc/32/16/30/344321630.db2.gz RGEWDIXMLXQSFC-MRVPVSSYSA-N 0 0 177.207 0.781 10 0 ACAERN C[C@H]1COc2ccccc2[C@@]1(O)CO 168142323 344321634 /nfs/dbraw/zinc/32/16/34/344321634.db2.gz VGVZPIZVPHCYQI-GZMMTYOYSA-N 0 0 194.230 0.895 10 0 ACAERN N[C@H](C1=CCCO1)c1cnccn1 168130541 344321646 /nfs/dbraw/zinc/32/16/46/344321646.db2.gz VCFQOCVFDNTWFC-VIFPVBQESA-N 0 0 177.207 0.781 10 0 ACAERN 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C[C@@H]1CSCCN1C#N 168209393 344325042 /nfs/dbraw/zinc/32/50/42/344325042.db2.gz JQKGCAVGDRLKIJ-ZCFIWIBFSA-N 0 0 142.227 0.905 10 0 ACAERN N#CNCCc1cscn1 168208390 344325048 /nfs/dbraw/zinc/32/50/48/344325048.db2.gz YNESKOLUMOLMIK-UHFFFAOYSA-N 0 0 153.210 0.756 10 0 ACAERN Cc1nnc(CN(C)C#N)[nH]1 168211848 344325077 /nfs/dbraw/zinc/32/50/77/344325077.db2.gz ASOOGOXAQXGFNP-UHFFFAOYSA-N 0 0 151.173 0.026 10 0 ACAERN CN(C#N)C[C@@H]1CCC[N@@H+]1C 168218454 344325238 /nfs/dbraw/zinc/32/52/38/344325238.db2.gz YMSVWXTYTVUGTF-QMMMGPOBSA-N 0 0 153.229 0.493 10 0 ACAERN N#CN1CC[C@@H]2NC(=O)CC[C@@H]2C1 168225607 344325247 /nfs/dbraw/zinc/32/52/47/344325247.db2.gz SVVOHFVGJCYKAU-SFYZADRCSA-N 0 0 179.223 0.068 10 0 ACAERN C[NH+](C)C[C@@H](N)C1=CCCO1 168220431 344325253 /nfs/dbraw/zinc/32/52/53/344325253.db2.gz XLLFGZCBNCEGHO-SSDOTTSWSA-N 0 0 156.229 0.180 10 0 ACAERN CN(C#N)C[C@H]1CCC[N@@H+]1C 168218354 344325301 /nfs/dbraw/zinc/32/53/01/344325301.db2.gz YMSVWXTYTVUGTF-MRVPVSSYSA-N 0 0 153.229 0.493 10 0 ACAERN CC1(C)[C@@H](NC#N)C[C@H]1O 168225894 344325309 /nfs/dbraw/zinc/32/53/09/344325309.db2.gz MYJPNWGEKGUTFM-NTSWFWBYSA-N 0 0 140.186 0.216 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1NC#N 168225809 344325366 /nfs/dbraw/zinc/32/53/66/344325366.db2.gz MYJPNWGEKGUTFM-PHDIDXHHSA-N 0 0 140.186 0.216 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1NC#N 168225721 344325406 /nfs/dbraw/zinc/32/54/06/344325406.db2.gz MYJPNWGEKGUTFM-WDSKDSINSA-N 0 0 140.186 0.216 10 0 ACAERN C[NH+](C)C[C@H](N)C1=CCCO1 168220329 344325417 /nfs/dbraw/zinc/32/54/17/344325417.db2.gz XLLFGZCBNCEGHO-ZETCQYMHSA-N 0 0 156.229 0.180 10 0 ACAERN N#CN1CC[C@H]2NC(=O)CC[C@@H]2C1 168225711 344325433 /nfs/dbraw/zinc/32/54/33/344325433.db2.gz SVVOHFVGJCYKAU-HTQZYQBOSA-N 0 0 179.223 0.068 10 0 ACAERN N#C[N-]C(=O)C1(C[NH3+])CCCCC1 168222351 344325455 /nfs/dbraw/zinc/32/54/55/344325455.db2.gz WNJXRPSWLOIEKI-UHFFFAOYSA-N 0 0 181.239 0.493 10 0 ACAERN N#CN1CC[C@H]2NC(=O)CC[C@H]2C1 168225516 344325471 /nfs/dbraw/zinc/32/54/71/344325471.db2.gz SVVOHFVGJCYKAU-JGVFFNPUSA-N 0 0 179.223 0.068 10 0 ACAERN N#CN1CC[C@@H]2NC(=O)CC[C@H]2C1 168225410 344325502 /nfs/dbraw/zinc/32/55/02/344325502.db2.gz SVVOHFVGJCYKAU-YUMQZZPRSA-N 0 0 179.223 0.068 10 0 ACAERN N#CN1C[C@@H]2CC[C@H](C1)O2 168216676 344325514 /nfs/dbraw/zinc/32/55/14/344325514.db2.gz BDWGFGCEWQCMDH-KNVOCYPGSA-N 0 0 138.170 0.331 10 0 ACAERN C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C#N 168220659 344325536 /nfs/dbraw/zinc/32/55/36/344325536.db2.gz XNXUTHLKIKQNKP-RKDXNWHRSA-N 0 0 165.240 0.636 10 0 ACAERN CCN(C#N)CC(C)(C)O 168218919 344325554 /nfs/dbraw/zinc/32/55/54/344325554.db2.gz XRXZYERRRHENFE-UHFFFAOYSA-N 0 0 142.202 0.560 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1NC#N 168225629 344325574 /nfs/dbraw/zinc/32/55/74/344325574.db2.gz MYJPNWGEKGUTFM-RITPCOANSA-N 0 0 140.186 0.216 10 0 ACAERN C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C#N 168220747 344325616 /nfs/dbraw/zinc/32/56/16/344325616.db2.gz XNXUTHLKIKQNKP-DTWKUNHWSA-N 0 0 165.240 0.636 10 0 ACAERN CC(C)OCCN(C)C#N 168223154 344325633 /nfs/dbraw/zinc/32/56/33/344325633.db2.gz QHBFCGPBQSQVBA-UHFFFAOYSA-N 0 0 142.202 0.824 10 0 ACAERN C[C@@H](O)[C@H]1CCN(C#N)C1 168232480 344325738 /nfs/dbraw/zinc/32/57/38/344325738.db2.gz ZAEMCLODNVFZMZ-RQJHMYQMSA-N 0 0 140.186 0.170 10 0 ACAERN CSCCN(C)C#N 168232591 344325782 /nfs/dbraw/zinc/32/57/82/344325782.db2.gz ZOEKRIGPCXOHKJ-UHFFFAOYSA-N 0 0 130.216 0.762 10 0 ACAERN C[C@H](O)[C@H]1CCN(C#N)C1 168232381 344325833 /nfs/dbraw/zinc/32/58/33/344325833.db2.gz ZAEMCLODNVFZMZ-BQBZGAKWSA-N 0 0 140.186 0.170 10 0 ACAERN COCCN(C#N)C(C)C 168229677 344325865 /nfs/dbraw/zinc/32/58/65/344325865.db2.gz RWBVMFCPPZFZPW-UHFFFAOYSA-N 0 0 142.202 0.824 10 0 ACAERN C[C@@H](O)[C@@H]1CCN(C#N)C1 168232281 344325943 /nfs/dbraw/zinc/32/59/43/344325943.db2.gz ZAEMCLODNVFZMZ-RNFRBKRXSA-N 0 0 140.186 0.170 10 0 ACAERN C[C@H](O)[C@@H]1CCN(C#N)C1 168232169 344326065 /nfs/dbraw/zinc/32/60/65/344326065.db2.gz ZAEMCLODNVFZMZ-NKWVEPMBSA-N 0 0 140.186 0.170 10 0 ACAERN Cc1nc(C2CC2)oc1C(N)=O 168227229 344326104 /nfs/dbraw/zinc/32/61/04/344326104.db2.gz WEAVFAZCYQNYCZ-UHFFFAOYSA-N 0 0 166.180 0.959 10 0 ACAERN N[C@@H](C1=CCCO1)c1cn[nH]n1 168243102 344326214 /nfs/dbraw/zinc/32/62/14/344326214.db2.gz DTMVFJXDOJHCDW-SSDOTTSWSA-N 0 0 166.184 0.109 10 0 ACAERN N[C@H](C1=CCCO1)c1cn[nH]n1 168243005 344326303 /nfs/dbraw/zinc/32/63/03/344326303.db2.gz DTMVFJXDOJHCDW-ZETCQYMHSA-N 0 0 166.184 0.109 10 0 ACAERN N[C@@H](C1=CCCO1)c1ncc[nH]1 168238659 344326440 /nfs/dbraw/zinc/32/64/40/344326440.db2.gz MFTRMQCDRFTTAQ-ZETCQYMHSA-N 0 0 165.196 0.714 10 0 ACAERN N[C@H](C1=CCCO1)c1ncc[nH]1 168238570 344326482 /nfs/dbraw/zinc/32/64/82/344326482.db2.gz MFTRMQCDRFTTAQ-SSDOTTSWSA-N 0 0 165.196 0.714 10 0 ACAERN COC(=O)C1(N2CCOCC2)CC1 168250008 344326530 /nfs/dbraw/zinc/32/65/30/344326530.db2.gz UBTCLLWSAPIZFK-UHFFFAOYSA-N 0 0 185.223 0.024 10 0 ACAERN Cc1cnn(CCN2CCOCC2)c1 168256654 344327052 /nfs/dbraw/zinc/32/70/52/344327052.db2.gz CFBMMPPHOBSVEC-UHFFFAOYSA-N 0 0 195.266 0.524 10 0 ACAERN FC1(C2=CCCO2)CNC1 168306785 344327815 /nfs/dbraw/zinc/32/78/15/344327815.db2.gz MEUCGOZFGZKRGT-UHFFFAOYSA-N 0 0 143.161 0.602 10 0 ACAERN C[C@H](NC(N)=S)C(F)(F)F 168339862 344328786 /nfs/dbraw/zinc/32/87/86/344328786.db2.gz GPBHTWMEMJZOSM-REOHCLBHSA-N 0 0 172.175 0.770 10 0 ACAERN C[C@@H](NC(N)=S)C(F)(F)F 168339377 344328895 /nfs/dbraw/zinc/32/88/95/344328895.db2.gz GPBHTWMEMJZOSM-UWTATZPHSA-N 0 0 172.175 0.770 10 0 ACAERN Cc1cccnc1[C@H](C)NN 168341080 344328908 /nfs/dbraw/zinc/32/89/08/344328908.db2.gz GAKIHNKIWQTSFV-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN Cc1cccnc1[C@@H](C)NN 168341005 344329093 /nfs/dbraw/zinc/32/90/93/344329093.db2.gz GAKIHNKIWQTSFV-SSDOTTSWSA-N 0 0 151.213 0.914 10 0 ACAERN COC(=O)CCc1cnc(OC)nc1 168374080 344329263 /nfs/dbraw/zinc/32/92/63/344329263.db2.gz FMDNXEUCMIPYRR-UHFFFAOYSA-N 0 0 196.206 0.591 10 0 ACAERN N#C[N-]C(=O)C1(C[NH3+])CCCCCC1 168373474 344329269 /nfs/dbraw/zinc/32/92/69/344329269.db2.gz ZHQMRJVXGYYOTN-UHFFFAOYSA-N 0 0 195.266 0.883 10 0 ACAERN Nc1cc(CCO)ccc1F 168366004 344329484 /nfs/dbraw/zinc/32/94/84/344329484.db2.gz PSAMYOZFQHQHHH-UHFFFAOYSA-N 0 0 155.172 0.943 10 0 ACAERN COC(=O)N[C@H]1C[C@@H](O)C1(C)C 168386253 344329865 /nfs/dbraw/zinc/32/98/65/344329865.db2.gz QQKNGMXXFGMVMI-NTSWFWBYSA-N 0 0 173.212 0.502 10 0 ACAERN COC(C)OC 168384476 344329676 /nfs/dbraw/zinc/32/96/76/344329676.db2.gz LHKVOLBTEPTYAT-UHFFFAOYSA-N 0 0 89.114 0.789 10 0 ACAERN NC(=O)CN1CCc2cccc(N)c21 168380432 344329717 /nfs/dbraw/zinc/32/97/17/344329717.db2.gz PCDYYAHZYFYXMX-UHFFFAOYSA-N 0 0 191.234 0.117 10 0 ACAERN N[C@@H](C1=CCCO1)c1cnns1 168385387 344329734 /nfs/dbraw/zinc/32/97/34/344329734.db2.gz KXBQYXJOQZJVQO-ZETCQYMHSA-N 0 0 183.236 0.842 10 0 ACAERN CNC(=O)c1cc(OC)ccn1 168395647 344329740 /nfs/dbraw/zinc/32/97/40/344329740.db2.gz GGQGXSZJHDNRKZ-UHFFFAOYSA-N 0 0 166.180 0.450 10 0 ACAERN N[C@H](C1=CCCO1)c1cnns1 168385284 344329794 /nfs/dbraw/zinc/32/97/94/344329794.db2.gz KXBQYXJOQZJVQO-SSDOTTSWSA-N 0 0 183.236 0.842 10 0 ACAERN CN(C)C(=O)N[C@@H]1C[C@@H](O)C1(C)C 168379903 344329814 /nfs/dbraw/zinc/32/98/14/344329814.db2.gz FNKCXKDPJQWJBD-RNFRBKRXSA-N 0 0 186.255 0.417 10 0 ACAERN COC(=O)N[C@@H]1C[C@H](O)C1(C)C 168386042 344329825 /nfs/dbraw/zinc/32/98/25/344329825.db2.gz QQKNGMXXFGMVMI-RITPCOANSA-N 0 0 173.212 0.502 10 0 ACAERN COC(=O)N[C@@H]1C[C@@H](O)C1(C)C 168386177 344329836 /nfs/dbraw/zinc/32/98/36/344329836.db2.gz QQKNGMXXFGMVMI-PHDIDXHHSA-N 0 0 173.212 0.502 10 0 ACAERN N[C@H](C1=CCCO1)c1csnn1 168385502 344329854 /nfs/dbraw/zinc/32/98/54/344329854.db2.gz PPJSNWXRKWSCHD-ZETCQYMHSA-N 0 0 183.236 0.842 10 0 ACAERN CN(C)C(=O)N[C@H]1C[C@@H](O)C1(C)C 168379989 344329935 /nfs/dbraw/zinc/32/99/35/344329935.db2.gz FNKCXKDPJQWJBD-NKWVEPMBSA-N 0 0 186.255 0.417 10 0 ACAERN N[C@@H](C1=CCCO1)c1csnn1 168385602 344329960 /nfs/dbraw/zinc/32/99/60/344329960.db2.gz PPJSNWXRKWSCHD-SSDOTTSWSA-N 0 0 183.236 0.842 10 0 ACAERN NC(=O)N1CCc2cccc(N)c21 168378746 344329973 /nfs/dbraw/zinc/32/99/73/344329973.db2.gz SRBSYZNYUXZBJY-UHFFFAOYSA-N 0 0 177.207 0.710 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1N1C(=O)C=CC1=O 168401626 344330193 /nfs/dbraw/zinc/33/01/93/344330193.db2.gz JKEJBITVEIZTDL-RQJHMYQMSA-N 0 0 195.218 0.071 10 0 ACAERN CC1(C)[C@@H](N2CCNC2=O)C[C@H]1O 168407771 344330223 /nfs/dbraw/zinc/33/02/23/344330223.db2.gz DDFIXFKAYPKWIN-NKWVEPMBSA-N 0 0 184.239 0.171 10 0 ACAERN CC1(C)[C@@H](N2CCCNC2=O)C[C@H]1O 168411124 344330230 /nfs/dbraw/zinc/33/02/30/344330230.db2.gz CIFUUCJVQKKQQU-JGVFFNPUSA-N 0 0 198.266 0.561 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1N1CCOC1=O 168412975 344330272 /nfs/dbraw/zinc/33/02/72/344330272.db2.gz OLVPBXWMWSRULD-BQBZGAKWSA-N 0 0 185.223 0.598 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1N1CCCNC1=O 168411017 344330286 /nfs/dbraw/zinc/33/02/86/344330286.db2.gz CIFUUCJVQKKQQU-HTQZYQBOSA-N 0 0 198.266 0.561 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1N1CCNC1=O 168407463 344330308 /nfs/dbraw/zinc/33/03/08/344330308.db2.gz DDFIXFKAYPKWIN-RQJHMYQMSA-N 0 0 184.239 0.171 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1N1C(=O)C=CC1=O 168401721 344330316 /nfs/dbraw/zinc/33/03/16/344330316.db2.gz JKEJBITVEIZTDL-BQBZGAKWSA-N 0 0 195.218 0.071 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1N1CCOC1=O 168412873 344330324 /nfs/dbraw/zinc/33/03/24/344330324.db2.gz OLVPBXWMWSRULD-RQJHMYQMSA-N 0 0 185.223 0.598 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1N1CCCNC1=O 168410825 344330353 /nfs/dbraw/zinc/33/03/53/344330353.db2.gz CIFUUCJVQKKQQU-SFYZADRCSA-N 0 0 198.266 0.561 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1N1CCOC1=O 168413082 344330356 /nfs/dbraw/zinc/33/03/56/344330356.db2.gz OLVPBXWMWSRULD-RNFRBKRXSA-N 0 0 185.223 0.598 10 0 ACAERN CC1(C)[C@@H](N2C(=O)C=CC2=O)C[C@H]1O 168401918 344330360 /nfs/dbraw/zinc/33/03/60/344330360.db2.gz JKEJBITVEIZTDL-NKWVEPMBSA-N 0 0 195.218 0.071 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1N1CCNC1=O 168407565 344330392 /nfs/dbraw/zinc/33/03/92/344330392.db2.gz DDFIXFKAYPKWIN-BQBZGAKWSA-N 0 0 184.239 0.171 10 0 ACAERN CCCc1c(C)nc2nc[nH]n2c1=O 168404221 344330393 /nfs/dbraw/zinc/33/03/93/344330393.db2.gz FYGCZVIYGJBSDT-UHFFFAOYSA-N 0 0 192.222 0.679 10 0 ACAERN CCN1C(=O)NCC2(CCC2)C1=O 168456976 344331392 /nfs/dbraw/zinc/33/13/92/344331392.db2.gz WKRUDBCZRVHKBF-UHFFFAOYSA-N 0 0 182.223 0.728 10 0 ACAERN Cc1ncc(C(N)=O)c(C2CC2)n1 168551422 344332503 /nfs/dbraw/zinc/33/25/03/344332503.db2.gz CUFVQZJNRPOHFJ-UHFFFAOYSA-N 0 0 177.207 0.761 10 0 ACAERN OC[C@H]1CSCCS1 168492466 344331829 /nfs/dbraw/zinc/33/18/29/344331829.db2.gz JHJGOPGLZVEPDO-YFKPBYRVSA-N 0 0 150.268 0.827 10 0 ACAERN CCCC(=O)N[C@@H]1CCC[C@H]1O 168494328 344331836 /nfs/dbraw/zinc/33/18/36/344331836.db2.gz FNUYOMPIQQOEGH-HTQZYQBOSA-N 0 0 171.240 0.816 10 0 ACAERN CO[C@H](C(N)=O)c1ccc(F)cc1 168509555 344331867 /nfs/dbraw/zinc/33/18/67/344331867.db2.gz GMVAPNONVFGGCJ-QMMMGPOBSA-N 0 0 183.182 0.999 10 0 ACAERN [NH3+][C@@H](C1=CCCO1)c1ccnnc1 168478324 344331952 /nfs/dbraw/zinc/33/19/52/344331952.db2.gz KGCCWIXSLYJFSK-SECBINFHSA-N 0 0 177.207 0.781 10 0 ACAERN OC[C@@H]1CSCCS1 168492373 344331991 /nfs/dbraw/zinc/33/19/91/344331991.db2.gz JHJGOPGLZVEPDO-RXMQYKEDSA-N 0 0 150.268 0.827 10 0 ACAERN [NH3+][C@H](C1=CCCO1)c1ccnnc1 168478246 344332004 /nfs/dbraw/zinc/33/20/04/344332004.db2.gz KGCCWIXSLYJFSK-VIFPVBQESA-N 0 0 177.207 0.781 10 0 ACAERN CO[C@@H](C(N)=O)c1ccc(F)cc1 168509454 344332093 /nfs/dbraw/zinc/33/20/93/344332093.db2.gz GMVAPNONVFGGCJ-MRVPVSSYSA-N 0 0 183.182 0.999 10 0 ACAERN CC[C@@H](NN)C1=CCCO1 168555357 344332281 /nfs/dbraw/zinc/33/22/81/344332281.db2.gz FRZBPTRZDBVYIY-ZCFIWIBFSA-N 0 0 142.202 0.533 10 0 ACAERN C[C@H](NN)C1=CCCO1 168555487 344332300 /nfs/dbraw/zinc/33/23/00/344332300.db2.gz VZUYJVKAKXUFFO-YFKPBYRVSA-N 0 0 128.175 0.142 10 0 ACAERN NN[C@@H](C1=CCCO1)C1CC1 168556278 344332327 /nfs/dbraw/zinc/33/23/27/344332327.db2.gz PCCLPWGQVITCDN-MRVPVSSYSA-N 0 0 154.213 0.533 10 0 ACAERN CC1(c2cc(C(N)=O)no2)CC1 168526440 344332368 /nfs/dbraw/zinc/33/23/68/344332368.db2.gz BFOHVJNFDFLYSG-UHFFFAOYSA-N 0 0 166.180 0.825 10 0 ACAERN CC(C)[C@H](NN)C1=CCCO1 168554221 344332384 /nfs/dbraw/zinc/33/23/84/344332384.db2.gz ONBBFDLREWJYIR-QMMMGPOBSA-N 0 0 156.229 0.779 10 0 ACAERN COc1ccncc1C(N)=S 168521336 344332387 /nfs/dbraw/zinc/33/23/87/344332387.db2.gz ILLQTDYFFYWYAQ-UHFFFAOYSA-N 0 0 168.221 0.724 10 0 ACAERN CC1CN(C(=O)C(C)(C)[NH3+])C1 168555954 344332413 /nfs/dbraw/zinc/33/24/13/344332413.db2.gz ZJKHGPCCHXQMIL-UHFFFAOYSA-N 0 0 156.229 0.202 10 0 ACAERN C[C@@H](NN)C1=CCCO1 168555576 344332512 /nfs/dbraw/zinc/33/25/12/344332512.db2.gz VZUYJVKAKXUFFO-RXMQYKEDSA-N 0 0 128.175 0.142 10 0 ACAERN CO[C@H](C)C(=O)N1CC(C)C1 168556582 344332526 /nfs/dbraw/zinc/33/25/26/344332526.db2.gz FVUYFPMDUIXPNN-SSDOTTSWSA-N 0 0 157.213 0.500 10 0 ACAERN CC(C)[C@@H](NN)C1=CCCO1 168554335 344332530 /nfs/dbraw/zinc/33/25/30/344332530.db2.gz ONBBFDLREWJYIR-MRVPVSSYSA-N 0 0 156.229 0.779 10 0 ACAERN NN[C@H](C1=CCCO1)C1CC1 168556367 344332533 /nfs/dbraw/zinc/33/25/33/344332533.db2.gz PCCLPWGQVITCDN-QMMMGPOBSA-N 0 0 154.213 0.533 10 0 ACAERN CC(C)(CO)CNc1ncncc1N 168552612 344332546 /nfs/dbraw/zinc/33/25/46/344332546.db2.gz BTYICFLDTTUVQW-UHFFFAOYSA-N 0 0 196.254 0.489 10 0 ACAERN OCc1cnc(C2OCCO2)s1 168544167 344332551 /nfs/dbraw/zinc/33/25/51/344332551.db2.gz HWNZVZDKEPLALY-UHFFFAOYSA-N 0 0 187.220 0.681 10 0 ACAERN NN[C@@H](C1=CCCO1)[C@@H]1CCCOC1 168577990 344332805 /nfs/dbraw/zinc/33/28/05/344332805.db2.gz PBNBDEOATKUBOA-PSASIEDQSA-N 0 0 198.266 0.549 10 0 ACAERN Cn1ccc([C@@H](NN)C2=CCCO2)n1 168576635 344332859 /nfs/dbraw/zinc/33/28/59/344332859.db2.gz GZRKOHIWFGPODN-SECBINFHSA-N 0 0 194.238 0.229 10 0 ACAERN NN[C@H](C1=CCCO1)c1ncccn1 168557105 344332886 /nfs/dbraw/zinc/33/28/86/344332886.db2.gz KBWOFQJRTYOJMH-MRVPVSSYSA-N 0 0 192.222 0.285 10 0 ACAERN NN[C@@H](C1=CCCO1)c1ncccn1 168557208 344332941 /nfs/dbraw/zinc/33/29/41/344332941.db2.gz KBWOFQJRTYOJMH-QMMMGPOBSA-N 0 0 192.222 0.285 10 0 ACAERN NN[C@@H](C1=CCCO1)[C@H]1CCCOC1 168577892 344332955 /nfs/dbraw/zinc/33/29/55/344332955.db2.gz PBNBDEOATKUBOA-WCBMZHEXSA-N 0 0 198.266 0.549 10 0 ACAERN Cn1ccc([C@H](NN)C2=CCCO2)n1 168576549 344332956 /nfs/dbraw/zinc/33/29/56/344332956.db2.gz GZRKOHIWFGPODN-VIFPVBQESA-N 0 0 194.238 0.229 10 0 ACAERN NN[C@H](C1=CCCO1)[C@H]1CCCOC1 168577701 344333009 /nfs/dbraw/zinc/33/30/09/344333009.db2.gz PBNBDEOATKUBOA-WPRPVWTQSA-N 0 0 198.266 0.549 10 0 ACAERN COCC1(C(=O)N2CC(C)C2)CC1 168558773 344333011 /nfs/dbraw/zinc/33/30/11/344333011.db2.gz ZRTIQFOSZLBDGH-UHFFFAOYSA-N 0 0 183.251 0.891 10 0 ACAERN CCc1c[n+]([O-])c(N)c(C)n1 168568663 344333112 /nfs/dbraw/zinc/33/31/12/344333112.db2.gz CJHFYGPKTDFTES-UHFFFAOYSA-N 0 0 153.185 0.168 10 0 ACAERN NN[C@@H](C1=CCCO1)C(F)F 168608021 344333480 /nfs/dbraw/zinc/33/34/80/344333480.db2.gz MMHYXOYKZNMDHI-YFKPBYRVSA-N 0 0 164.155 0.388 10 0 ACAERN NN[C@H](C1=CCCO1)C(F)F 168608109 344333289 /nfs/dbraw/zinc/33/32/89/344333289.db2.gz MMHYXOYKZNMDHI-RXMQYKEDSA-N 0 0 164.155 0.388 10 0 ACAERN NN[C@H](C1=CCCO1)c1ncc[nH]1 168597839 344333426 /nfs/dbraw/zinc/33/34/26/344333426.db2.gz ZPRKDTXKBZSRRB-SSDOTTSWSA-N 0 0 180.211 0.218 10 0 ACAERN NN[C@@H](C1=CCCO1)c1ncc[nH]1 168597939 344333506 /nfs/dbraw/zinc/33/35/06/344333506.db2.gz ZPRKDTXKBZSRRB-ZETCQYMHSA-N 0 0 180.211 0.218 10 0 ACAERN Cn1ccnc1[C@H](NN)C1=CCCO1 168602229 344333515 /nfs/dbraw/zinc/33/35/15/344333515.db2.gz RJWZEVMJKHCAJZ-MRVPVSSYSA-N 0 0 194.238 0.229 10 0 ACAERN Cn1ccnc1[C@@H](NN)C1=CCCO1 168602330 344333546 /nfs/dbraw/zinc/33/35/46/344333546.db2.gz RJWZEVMJKHCAJZ-QMMMGPOBSA-N 0 0 194.238 0.229 10 0 ACAERN Cn1cc[nH+]c1NCC1(C(=O)[O-])CC1 168602194 344333591 /nfs/dbraw/zinc/33/35/91/344333591.db2.gz GXDSMKDLCQIBHP-UHFFFAOYSA-N 0 0 195.222 0.697 10 0 ACAERN COC1CN(c2ccc(N)cn2)C1 168626059 344333892 /nfs/dbraw/zinc/33/38/92/344333892.db2.gz OGQUWSKSSNYBQD-UHFFFAOYSA-N 0 0 179.223 0.499 10 0 ACAERN CCOC(=O)N1CCC[C@H](O)CC1 168637520 344334171 /nfs/dbraw/zinc/33/41/71/344334171.db2.gz AIUPWVHFLSGJPB-QMMMGPOBSA-N 0 0 187.239 0.990 10 0 ACAERN CCOC(=O)N1CCC[C@@H](O)CC1 168637426 344334215 /nfs/dbraw/zinc/33/42/15/344334215.db2.gz AIUPWVHFLSGJPB-MRVPVSSYSA-N 0 0 187.239 0.990 10 0 ACAERN NN[C@H](C1=CCCO1)[C@H]1CCCCO1 168659900 344334397 /nfs/dbraw/zinc/33/43/97/344334397.db2.gz YBYLUKCYSCPNPQ-SCZZXKLOSA-N 0 0 198.266 0.692 10 0 ACAERN O=C([O-])C1(C[NH+]2CC=CC2)CC1 168669761 344334424 /nfs/dbraw/zinc/33/44/24/344334424.db2.gz VYAZHWJANMDJID-UHFFFAOYSA-N 0 0 167.208 0.723 10 0 ACAERN NN[C@@H](C1=CCCO1)[C@@H]1CCCCO1 168659989 344334426 /nfs/dbraw/zinc/33/44/26/344334426.db2.gz YBYLUKCYSCPNPQ-WCBMZHEXSA-N 0 0 198.266 0.692 10 0 ACAERN CO[C@H]1CCN(c2ccc(N)nc2)C1 168667499 344334431 /nfs/dbraw/zinc/33/44/31/344334431.db2.gz MJGPRQVDXAJWSF-VIFPVBQESA-N 0 0 193.250 0.889 10 0 ACAERN NN[C@@H](C1=CCCO1)[C@H]1CCCCO1 168660088 344334436 /nfs/dbraw/zinc/33/44/36/344334436.db2.gz YBYLUKCYSCPNPQ-PSASIEDQSA-N 0 0 198.266 0.692 10 0 ACAERN O=C1NCC2(CC2)C(=O)N1C1CC1 168669459 344334462 /nfs/dbraw/zinc/33/44/62/344334462.db2.gz RIEXMKLOQWMOCN-UHFFFAOYSA-N 0 0 180.207 0.481 10 0 ACAERN C[C@H]1CC[N@@H+]1CC1(C(=O)[O-])CC1 168671440 344334464 /nfs/dbraw/zinc/33/44/64/344334464.db2.gz ZPMJRFRAYDIELK-ZETCQYMHSA-N 0 0 169.224 0.945 10 0 ACAERN COC(=O)Cc1cc(F)cc(N)c1N 168650947 344334473 /nfs/dbraw/zinc/33/44/73/344334473.db2.gz RIBXYDJWSMWSKF-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN C[C@@H]1CC[N@@H+]1CC1(C(=O)[O-])CC1 168671350 344334523 /nfs/dbraw/zinc/33/45/23/344334523.db2.gz ZPMJRFRAYDIELK-SSDOTTSWSA-N 0 0 169.224 0.945 10 0 ACAERN C[C@@H]1CCO[C@H]1[C@H](NN)C1=CCCO1 168653307 344334534 /nfs/dbraw/zinc/33/45/34/344334534.db2.gz XKRDPJURDCUITC-SZEHBUNVSA-N 0 0 198.266 0.548 10 0 ACAERN NN[C@H](C1=CCCO1)[C@@H]1CCCCO1 168659804 344334561 /nfs/dbraw/zinc/33/45/61/344334561.db2.gz YBYLUKCYSCPNPQ-WPRPVWTQSA-N 0 0 198.266 0.692 10 0 ACAERN C[C@@H]1CCO[C@@H]1[C@H](NN)C1=CCCO1 168653128 344334599 /nfs/dbraw/zinc/33/45/99/344334599.db2.gz XKRDPJURDCUITC-QNSHHTMESA-N 0 0 198.266 0.548 10 0 ACAERN COc1ccc(NC(=O)C=O)cc1 168652651 344334615 /nfs/dbraw/zinc/33/46/15/344334615.db2.gz VMYQFXGIEVIAFL-UHFFFAOYSA-N 0 0 179.175 0.833 10 0 ACAERN CCCN1C(=O)NCC2(CC2)C1=O 168669227 344334658 /nfs/dbraw/zinc/33/46/58/344334658.db2.gz LDYVUKZZBFVQPU-UHFFFAOYSA-N 0 0 182.223 0.728 10 0 ACAERN CCN1C(=O)NCC2(CC2)C1=O 168668609 344334674 /nfs/dbraw/zinc/33/46/74/344334674.db2.gz UTPNDRRFRNCFJM-UHFFFAOYSA-N 0 0 168.196 0.338 10 0 ACAERN NN[C@@H](C1=CCCO1)c1ccnnc1 168665822 344334764 /nfs/dbraw/zinc/33/47/64/344334764.db2.gz GUFSAHIFCFOIJU-SECBINFHSA-N 0 0 192.222 0.285 10 0 ACAERN CC(C)N1C(=O)NCC2(CC2)C1=O 168669332 344334767 /nfs/dbraw/zinc/33/47/67/344334767.db2.gz ODFGEPHVAOTEJM-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN O=C([O-])C1(C[NH+]2CC3(CC3)C2)CC1 168670651 344334777 /nfs/dbraw/zinc/33/47/77/344334777.db2.gz KEDVHSBZCWEQKY-UHFFFAOYSA-N 0 0 181.235 0.947 10 0 ACAERN COCc1nc(C)c(CO)o1 168660216 344334782 /nfs/dbraw/zinc/33/47/82/344334782.db2.gz FAOPNZBWIVKGCD-UHFFFAOYSA-N 0 0 157.169 0.622 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)C1=CCCO1 168688155 344334949 /nfs/dbraw/zinc/33/49/49/344334949.db2.gz TZPRLGBQIFLJCM-SSDOTTSWSA-N 0 0 181.195 0.330 10 0 ACAERN O[C@@H](C1=CCCCO1)c1nc[nH]n1 168687575 344335025 /nfs/dbraw/zinc/33/50/25/344335025.db2.gz WEQZHRCAFZABGJ-ZETCQYMHSA-N 0 0 181.195 0.532 10 0 ACAERN O[C@H](C1=CCCO1)c1cn[nH]n1 168707019 344335001 /nfs/dbraw/zinc/33/50/01/344335001.db2.gz IQZKBZDBYFYZAT-ZETCQYMHSA-N 0 0 167.168 0.142 10 0 ACAERN O[C@@H](C1=CCCO1)c1cn[nH]n1 168707124 344335009 /nfs/dbraw/zinc/33/50/09/344335009.db2.gz IQZKBZDBYFYZAT-SSDOTTSWSA-N 0 0 167.168 0.142 10 0 ACAERN O[C@@H](C1=CCCO1)c1ncc[nH]1 168705542 344335031 /nfs/dbraw/zinc/33/50/31/344335031.db2.gz PSHUZFRTANDZSN-ZETCQYMHSA-N 0 0 166.180 0.747 10 0 ACAERN O[C@@H](C1=CCCO1)c1nc[nH]n1 168687377 344335102 /nfs/dbraw/zinc/33/51/02/344335102.db2.gz ONRYSLAOOPLYEA-LURJTMIESA-N 0 0 167.168 0.142 10 0 ACAERN O[C@H](C1=CCCO1)c1ncc[nH]1 168705428 344335137 /nfs/dbraw/zinc/33/51/37/344335137.db2.gz PSHUZFRTANDZSN-SSDOTTSWSA-N 0 0 166.180 0.747 10 0 ACAERN O[C@H](C1=CCCO1)c1nc[nH]n1 168687285 344335200 /nfs/dbraw/zinc/33/52/00/344335200.db2.gz ONRYSLAOOPLYEA-ZCFIWIBFSA-N 0 0 167.168 0.142 10 0 ACAERN O[C@H](C1=CCCCO1)c1cn[nH]n1 168707232 344335223 /nfs/dbraw/zinc/33/52/23/344335223.db2.gz JCAFSVONMRPQCD-QMMMGPOBSA-N 0 0 181.195 0.532 10 0 ACAERN Nc1n[nH]cc1[C@H](O)C1=CCCO1 168688049 344335239 /nfs/dbraw/zinc/33/52/39/344335239.db2.gz TZPRLGBQIFLJCM-ZETCQYMHSA-N 0 0 181.195 0.330 10 0 ACAERN Cn1c([C@@H]([NH3+])C(C)(C)C)n[nH]c1=O 168737747 344335415 /nfs/dbraw/zinc/33/54/15/344335415.db2.gz QALFWNMSODIUSO-RXMQYKEDSA-N 0 0 184.243 0.154 10 0 ACAERN O=Cc1cccc(-n2cnnn2)c1 168713861 344335478 /nfs/dbraw/zinc/33/54/78/344335478.db2.gz DSIXCHCIOOONOH-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN CC(C)(CO)CNc1nncs1 168717126 344335687 /nfs/dbraw/zinc/33/56/87/344335687.db2.gz FYHOANSMCIBJQZ-UHFFFAOYSA-N 0 0 187.268 0.969 10 0 ACAERN CCc1c(N)n[nH]c1-c1nccn1C 168771131 344336479 /nfs/dbraw/zinc/33/64/79/344336479.db2.gz ZAMGDTSZNPHHTD-UHFFFAOYSA-N 0 0 191.238 0.955 10 0 ACAERN Cc1c(N)n[nH]c1-c1cnn(C)c1 168765434 344336698 /nfs/dbraw/zinc/33/66/98/344336698.db2.gz LEDLETGESFCZGF-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN Cc1c(N)n[nH]c1-c1nccn1C 168765541 344336735 /nfs/dbraw/zinc/33/67/35/344336735.db2.gz RNVOSMWUJLRAPJ-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN Cn1nnc(-c2ccccn2)c1CO 168780248 344336934 /nfs/dbraw/zinc/33/69/34/344336934.db2.gz KBPAPEWGSOXRCI-UHFFFAOYSA-N 0 0 190.206 0.369 10 0 ACAERN CC(C)[C@H]([NH3+])[C@H](C)S(C)(=O)=O 168781468 344336935 /nfs/dbraw/zinc/33/69/35/344336935.db2.gz WLKXGHOFRSHKEM-BQBZGAKWSA-N 0 0 179.285 0.403 10 0 ACAERN CC(C)[C@@H]([NH3+])[C@@H](C)S(C)(=O)=O 168781372 344337022 /nfs/dbraw/zinc/33/70/22/344337022.db2.gz WLKXGHOFRSHKEM-RNFRBKRXSA-N 0 0 179.285 0.403 10 0 ACAERN CC(C)[C@@H]([NH3+])[C@H](C)S(C)(=O)=O 168781546 344337068 /nfs/dbraw/zinc/33/70/68/344337068.db2.gz WLKXGHOFRSHKEM-NKWVEPMBSA-N 0 0 179.285 0.403 10 0 ACAERN CC(C)[C@H]([NH3+])[C@@H](C)S(C)(=O)=O 168781273 344337270 /nfs/dbraw/zinc/33/72/70/344337270.db2.gz WLKXGHOFRSHKEM-RQJHMYQMSA-N 0 0 179.285 0.403 10 0 ACAERN C[C@@H](CO)SCCCO 168782648 344337293 /nfs/dbraw/zinc/33/72/93/344337293.db2.gz IBCSXIPDSULHRQ-LURJTMIESA-N 0 0 150.243 0.483 10 0 ACAERN Cn1cc([C@H](NN)c2ccco2)cn1 168787455 344337532 /nfs/dbraw/zinc/33/75/32/344337532.db2.gz FRUUIZASPVYMML-VIFPVBQESA-N 0 0 192.222 0.566 10 0 ACAERN Cn1cc([C@@H](NN)c2ccco2)cn1 168787553 344337535 /nfs/dbraw/zinc/33/75/35/344337535.db2.gz FRUUIZASPVYMML-SECBINFHSA-N 0 0 192.222 0.566 10 0 ACAERN CNC(=O)[C@@H]1CCCC[C@@H]1C(N)=O 168804463 344337670 /nfs/dbraw/zinc/33/76/70/344337670.db2.gz UJCXGUKKYIFEDH-NKWVEPMBSA-N 0 0 184.239 0.024 10 0 ACAERN O=CNCC1(CO)CCCC1 168789394 344337774 /nfs/dbraw/zinc/33/77/74/344337774.db2.gz KAFJGGQQODPISB-UHFFFAOYSA-N 0 0 157.213 0.285 10 0 ACAERN Nc1cncnc1NCC1(CO)CC1 168803879 344337830 /nfs/dbraw/zinc/33/78/30/344337830.db2.gz LGNWNYLKGPSUSD-UHFFFAOYSA-N 0 0 194.238 0.243 10 0 ACAERN Nc1cnc(NCC2(CO)CC2)nc1 168801503 344337839 /nfs/dbraw/zinc/33/78/39/344337839.db2.gz GFCTUPMGIWWUTC-UHFFFAOYSA-N 0 0 194.238 0.243 10 0 ACAERN CCOC(=O)/C=C(\N)c1cccnc1 168794872 344337868 /nfs/dbraw/zinc/33/78/68/344337868.db2.gz QVFLCQHCYVAZPR-TWGQIWQCSA-N 0 0 192.218 0.944 10 0 ACAERN OCC1(Cn2cnnc2)CCCC1 168813565 344337871 /nfs/dbraw/zinc/33/78/71/344337871.db2.gz UUKHWYVZRHAZDN-UHFFFAOYSA-N 0 0 181.239 0.831 10 0 ACAERN CC(C)(CO)Cn1cnnc1 168814542 344338222 /nfs/dbraw/zinc/33/82/22/344338222.db2.gz YZSWTPIXENSHBF-UHFFFAOYSA-N 0 0 155.201 0.297 10 0 ACAERN CC1=CC(=O)N(CC(C)(C)CO)C1=O 168814443 344338368 /nfs/dbraw/zinc/33/83/68/344338368.db2.gz LKQCJQQZBQMAFZ-UHFFFAOYSA-N 0 0 197.234 0.320 10 0 ACAERN C[C@@H]1C[C@H](c2nc(CO)no2)CO1 168851139 344338526 /nfs/dbraw/zinc/33/85/26/344338526.db2.gz QIYGVCKZMBZEJB-RITPCOANSA-N 0 0 184.195 0.454 10 0 ACAERN C[C@H]1C[C@@H]1c1nc(CO)no1 168860476 344338534 /nfs/dbraw/zinc/33/85/34/344338534.db2.gz XBMCWYITHGSUML-WHFBIAKZSA-N 0 0 154.169 0.685 10 0 ACAERN OCc1noc(-c2cscn2)n1 168853585 344338536 /nfs/dbraw/zinc/33/85/36/344338536.db2.gz SVDLCIJXBGFFAA-UHFFFAOYSA-N 0 0 183.192 0.685 10 0 ACAERN C[C@H]1C[C@H]1c1nc(CO)no1 168860675 344338555 /nfs/dbraw/zinc/33/85/55/344338555.db2.gz XBMCWYITHGSUML-CRCLSJGQSA-N 0 0 154.169 0.685 10 0 ACAERN OCc1noc([C@@H]2CCCO2)n1 168847759 344338560 /nfs/dbraw/zinc/33/85/60/344338560.db2.gz MQDMNDNIOBJIPM-YFKPBYRVSA-N 0 0 170.168 0.413 10 0 ACAERN Cc1[nH]ncc1-c1nc(CO)no1 168858020 344338583 /nfs/dbraw/zinc/33/85/83/344338583.db2.gz FQRHDSFFKJHWQC-UHFFFAOYSA-N 0 0 180.167 0.260 10 0 ACAERN C[C@@H]1C[C@H]1c1nc(CO)no1 168860572 344338616 /nfs/dbraw/zinc/33/86/16/344338616.db2.gz XBMCWYITHGSUML-RFZPGFLSSA-N 0 0 154.169 0.685 10 0 ACAERN C[C@H]1C[C@@H](c2nc(CO)no2)CO1 168851407 344338633 /nfs/dbraw/zinc/33/86/33/344338633.db2.gz QIYGVCKZMBZEJB-NTSWFWBYSA-N 0 0 184.195 0.454 10 0 ACAERN C[C@H]1C[C@H](c2nc(CO)no2)CO1 168851219 344338635 /nfs/dbraw/zinc/33/86/35/344338635.db2.gz QIYGVCKZMBZEJB-WDSKDSINSA-N 0 0 184.195 0.454 10 0 ACAERN Cc1cccc(-c2nc(CO)no2)n1 168848163 344338658 /nfs/dbraw/zinc/33/86/58/344338658.db2.gz BFHCESMMYNQYJU-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN OCc1noc(-c2cnns2)n1 168844748 344338694 /nfs/dbraw/zinc/33/86/94/344338694.db2.gz SWHWJMHOYXWMLM-UHFFFAOYSA-N 0 0 184.180 0.080 10 0 ACAERN OCc1noc([C@H]2CCCO2)n1 168847674 344338709 /nfs/dbraw/zinc/33/87/09/344338709.db2.gz MQDMNDNIOBJIPM-RXMQYKEDSA-N 0 0 170.168 0.413 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(CO)no1 168860385 344338724 /nfs/dbraw/zinc/33/87/24/344338724.db2.gz XBMCWYITHGSUML-UHNVWZDZSA-N 0 0 154.169 0.685 10 0 ACAERN C[C@@H]1C[C@@H](c2nc(CO)no2)CO1 168851318 344338744 /nfs/dbraw/zinc/33/87/44/344338744.db2.gz QIYGVCKZMBZEJB-PHDIDXHHSA-N 0 0 184.195 0.454 10 0 ACAERN CCOC1CN(c2ccc(N)cn2)C1 168864548 344338772 /nfs/dbraw/zinc/33/87/72/344338772.db2.gz OCUQNBWLQUTUMA-UHFFFAOYSA-N 0 0 193.250 0.889 10 0 ACAERN C[C@@H](O)c1noc(-c2cnns2)n1 168884259 344338983 /nfs/dbraw/zinc/33/89/83/344338983.db2.gz XXBHSROMTBPVQK-GSVOUGTGSA-N 0 0 198.207 0.641 10 0 ACAERN C[C@@H](O)c1noc(-c2cnn(C)c2)n1 168887256 344339029 /nfs/dbraw/zinc/33/90/29/344339029.db2.gz XSUHEGKIOWGEGS-RXMQYKEDSA-N 0 0 194.194 0.523 10 0 ACAERN [NH3+]C[C@H](OCc1ccccc1)C(=O)[O-] 168878706 344339052 /nfs/dbraw/zinc/33/90/52/344339052.db2.gz ZVWHUJGTJVHISD-VIFPVBQESA-N 0 0 195.218 0.615 10 0 ACAERN [NH3+]C[C@@H](OCc1ccccc1)C(=O)[O-] 168878616 344339097 /nfs/dbraw/zinc/33/90/97/344339097.db2.gz ZVWHUJGTJVHISD-SECBINFHSA-N 0 0 195.218 0.615 10 0 ACAERN C[C@H](O)c1noc(-c2cnns2)n1 168884161 344339180 /nfs/dbraw/zinc/33/91/80/344339180.db2.gz XXBHSROMTBPVQK-VKHMYHEASA-N 0 0 198.207 0.641 10 0 ACAERN C[C@H](O)c1noc(-c2cc[nH]n2)n1 168910609 344339402 /nfs/dbraw/zinc/33/94/02/344339402.db2.gz FYBFCBAJTVSDLO-BYPYZUCNSA-N 0 0 180.167 0.513 10 0 ACAERN CO[C@H](C)c1nc([C@H](C)O)no1 168900135 344339404 /nfs/dbraw/zinc/33/94/04/344339404.db2.gz OIKVCGVHHJNBHC-CRCLSJGQSA-N 0 0 172.184 0.830 10 0 ACAERN C[C@@H]1CC(=O)N(CC2(CO)CC2)C1=O 168909480 344339420 /nfs/dbraw/zinc/33/94/20/344339420.db2.gz RORJHPUVPIAENV-SSDOTTSWSA-N 0 0 197.234 0.154 10 0 ACAERN CO[C@@H](C)c1nc([C@@H](C)O)no1 168900408 344339422 /nfs/dbraw/zinc/33/94/22/344339422.db2.gz OIKVCGVHHJNBHC-UHNVWZDZSA-N 0 0 172.184 0.830 10 0 ACAERN OCC1(CNc2nncs2)CC1 168895892 344339426 /nfs/dbraw/zinc/33/94/26/344339426.db2.gz PSDVEOVWRBAIQT-UHFFFAOYSA-N 0 0 185.252 0.723 10 0 ACAERN C[C@H](O)c1noc(-c2cn[nH]c2)n1 168897290 344339441 /nfs/dbraw/zinc/33/94/41/344339441.db2.gz KBOPBYLCGSBDIH-BYPYZUCNSA-N 0 0 180.167 0.513 10 0 ACAERN O=C1CCCC(=O)N1CC1(CO)CC1 168907726 344339443 /nfs/dbraw/zinc/33/94/43/344339443.db2.gz IAHXLBJCNKFVNA-UHFFFAOYSA-N 0 0 197.234 0.298 10 0 ACAERN C[C@@H](O)c1noc(-c2cn[nH]c2)n1 168897375 344339451 /nfs/dbraw/zinc/33/94/51/344339451.db2.gz KBOPBYLCGSBDIH-SCSAIBSYSA-N 0 0 180.167 0.513 10 0 ACAERN C[C@H]1CC(=O)N(CC2(CO)CC2)C1=O 168909534 344339461 /nfs/dbraw/zinc/33/94/61/344339461.db2.gz RORJHPUVPIAENV-ZETCQYMHSA-N 0 0 197.234 0.154 10 0 ACAERN C[C@H](O)c1noc(-c2ccnnc2)n1 168893566 344339491 /nfs/dbraw/zinc/33/94/91/344339491.db2.gz JFRQLPPBVJYLDG-YFKPBYRVSA-N 0 0 192.178 0.580 10 0 ACAERN Cc1ccn(Cc2cn[nH]c2)n1 168902035 344339519 /nfs/dbraw/zinc/33/95/19/344339519.db2.gz KHYARAFMGISXQI-UHFFFAOYSA-N 0 0 162.196 0.963 10 0 ACAERN C[C@@H](O)c1noc(-c2cc[nH]n2)n1 168910695 344339526 /nfs/dbraw/zinc/33/95/26/344339526.db2.gz FYBFCBAJTVSDLO-SCSAIBSYSA-N 0 0 180.167 0.513 10 0 ACAERN C[C@@H](O)c1noc(-c2ccnnc2)n1 168893666 344339557 /nfs/dbraw/zinc/33/95/57/344339557.db2.gz JFRQLPPBVJYLDG-RXMQYKEDSA-N 0 0 192.178 0.580 10 0 ACAERN CSC[C@@H](NN)C1CCC1 168895877 344339577 /nfs/dbraw/zinc/33/95/77/344339577.db2.gz ZSPQEOAXCARAJF-SSDOTTSWSA-N 0 0 160.286 0.981 10 0 ACAERN CO[C@H](C)c1nc([C@@H](C)O)no1 168900225 344339590 /nfs/dbraw/zinc/33/95/90/344339590.db2.gz OIKVCGVHHJNBHC-RFZPGFLSSA-N 0 0 172.184 0.830 10 0 ACAERN CSC[C@H](NN)C1CCC1 168895796 344339652 /nfs/dbraw/zinc/33/96/52/344339652.db2.gz ZSPQEOAXCARAJF-ZETCQYMHSA-N 0 0 160.286 0.981 10 0 ACAERN c1cnc(Nc2c[nH]cn2)nc1 168896199 344339660 /nfs/dbraw/zinc/33/96/60/344339660.db2.gz FMMJLRDOMIEUDC-UHFFFAOYSA-N 0 0 161.168 0.943 10 0 ACAERN CO[C@@H](C)c1nc([C@H](C)O)no1 168900323 344339682 /nfs/dbraw/zinc/33/96/82/344339682.db2.gz OIKVCGVHHJNBHC-WHFBIAKZSA-N 0 0 172.184 0.830 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@H](O)c1cnn(C)c1 168929298 344339956 /nfs/dbraw/zinc/33/99/56/344339956.db2.gz DKNDMYYMTVVADW-UJNFCWOMSA-N 0 0 196.250 0.879 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@H](O)c1cnn(C)c1 168929122 344340027 /nfs/dbraw/zinc/34/00/27/344340027.db2.gz DKNDMYYMTVVADW-FXBDTBDDSA-N 0 0 196.250 0.879 10 0 ACAERN Nc1c(CO)ccnc1Cl 168923963 344340030 /nfs/dbraw/zinc/34/00/30/344340030.db2.gz ZJLWXVFNKHRFOY-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN c1cnc([C@@H]2NCCS2)cn1 168968317 344341506 /nfs/dbraw/zinc/34/15/06/344341506.db2.gz OXBHKVDGIAYVMN-SSDOTTSWSA-N 0 0 167.237 0.812 10 0 ACAERN c1cnc([C@H]2NCCS2)cn1 168968399 344341632 /nfs/dbraw/zinc/34/16/32/344341632.db2.gz OXBHKVDGIAYVMN-ZETCQYMHSA-N 0 0 167.237 0.812 10 0 ACAERN C/C=C/CCN1CC(=O)N[C@H](C)C1=O 168990693 344342014 /nfs/dbraw/zinc/34/20/14/344342014.db2.gz HXEDDVALICERGG-MPJRPATESA-N 0 0 196.250 0.300 10 0 ACAERN CC=CCCNc1n[nH]c(N)n1 169001058 344342038 /nfs/dbraw/zinc/34/20/38/344342038.db2.gz VZGQRNRYLUVICQ-NSCUHMNNSA-N 0 0 167.216 0.765 10 0 ACAERN C/C=C/CCN1CC(=O)NC1=O 169001425 344342080 /nfs/dbraw/zinc/34/20/80/344342080.db2.gz UEROBXHQBYTONT-NSCUHMNNSA-N 0 0 168.196 0.504 10 0 ACAERN C/C=C/CCN1CCC(=O)NCC1=O 168988393 344342209 /nfs/dbraw/zinc/34/22/09/344342209.db2.gz IABVGQRETOXLQB-NSCUHMNNSA-N 0 0 196.250 0.301 10 0 ACAERN C/C=C/CCN1CCNC1=O 169002634 344342212 /nfs/dbraw/zinc/34/22/12/344342212.db2.gz SVMXUXCVKNVZAA-NSCUHMNNSA-N 0 0 154.213 0.978 10 0 ACAERN O=C1NCCCN1CC1(CO)CC1 169021687 344342396 /nfs/dbraw/zinc/34/23/96/344342396.db2.gz QEXOCZHBDNBIRM-UHFFFAOYSA-N 0 0 184.239 0.174 10 0 ACAERN Nc1cnc(NCC2(CO)CC2)cn1 169014585 344342616 /nfs/dbraw/zinc/34/26/16/344342616.db2.gz AFHNZGYJAMOGGH-UHFFFAOYSA-N 0 0 194.238 0.243 10 0 ACAERN NN[C@H](c1cncnc1)C(F)(F)F 169039353 344342848 /nfs/dbraw/zinc/34/28/48/344342848.db2.gz BNHDWGAWFNHXBP-RXMQYKEDSA-N 0 0 192.144 0.543 10 0 ACAERN Cn1cc([C@H](NN)C(F)(F)F)cn1 169038211 344342892 /nfs/dbraw/zinc/34/28/92/344342892.db2.gz CJAVZHBSQFFIIT-YFKPBYRVSA-N 0 0 194.160 0.487 10 0 ACAERN NC(=O)c1ccc(CO)c(Cl)c1 169043140 344342948 /nfs/dbraw/zinc/34/29/48/344342948.db2.gz DXCPDDVKRMPZFB-UHFFFAOYSA-N 0 0 185.610 0.931 10 0 ACAERN Cn1cc([C@@H](NN)C(F)(F)F)cn1 169038293 344343092 /nfs/dbraw/zinc/34/30/92/344343092.db2.gz CJAVZHBSQFFIIT-RXMQYKEDSA-N 0 0 194.160 0.487 10 0 ACAERN NN[C@@H](C1CC1)C(F)(F)F 169028970 344343115 /nfs/dbraw/zinc/34/31/15/344343115.db2.gz QOKQDDAZCGFFDT-BYPYZUCNSA-N 0 0 154.135 0.791 10 0 ACAERN NN[C@H](C1CC1)C(F)(F)F 169029047 344343177 /nfs/dbraw/zinc/34/31/77/344343177.db2.gz QOKQDDAZCGFFDT-SCSAIBSYSA-N 0 0 154.135 0.791 10 0 ACAERN CNC(=O)Cn1ncc2ccccc21 169046147 344343190 /nfs/dbraw/zinc/34/31/90/344343190.db2.gz GZSJPQNPYCHNDY-UHFFFAOYSA-N 0 0 189.218 0.782 10 0 ACAERN NN[C@@H](c1cncnc1)C(F)(F)F 169039275 344343209 /nfs/dbraw/zinc/34/32/09/344343209.db2.gz BNHDWGAWFNHXBP-YFKPBYRVSA-N 0 0 192.144 0.543 10 0 ACAERN Cc1c(O)cccc1C(=O)NCCO 169070678 344343489 /nfs/dbraw/zinc/34/34/89/344343489.db2.gz FDMTUANDBFUALV-UHFFFAOYSA-N 0 0 195.218 0.423 10 0 ACAERN Cc1cc(N)nc(C[C@@H]2CCOC2)n1 169066626 344343590 /nfs/dbraw/zinc/34/35/90/344343590.db2.gz HBXOINRRFKQIRI-QMMMGPOBSA-N 0 0 193.250 0.946 10 0 ACAERN Cc1cc(N)nc(C[C@H]2CCOC2)n1 169066709 344343661 /nfs/dbraw/zinc/34/36/61/344343661.db2.gz HBXOINRRFKQIRI-MRVPVSSYSA-N 0 0 193.250 0.946 10 0 ACAERN C[C@@H]([C@H]1CCCO1)N1CCNC1=O 169082143 344343831 /nfs/dbraw/zinc/34/38/31/344343831.db2.gz NMCODIXNDBRSSJ-JGVFFNPUSA-N 0 0 184.239 0.579 10 0 ACAERN CCn1cc(N2CCNC2=O)cn1 169083120 344343855 /nfs/dbraw/zinc/34/38/55/344343855.db2.gz IPFPXUYDCMSYGF-UHFFFAOYSA-N 0 0 180.211 0.433 10 0 ACAERN COC[C@@H](C)N1CCNC1=O 169075237 344343859 /nfs/dbraw/zinc/34/38/59/344343859.db2.gz OVSJBBLCPMGICS-ZCFIWIBFSA-N 0 0 158.201 0.047 10 0 ACAERN CC[C@H](O)[C@H]1CCCCS1(=O)=O 169083623 344343860 /nfs/dbraw/zinc/34/38/60/344343860.db2.gz HHSUJHFHECOXPN-JGVFFNPUSA-N 0 0 192.280 0.725 10 0 ACAERN C[C@@H](C1CC1)N1CCNC1=O 169081628 344343916 /nfs/dbraw/zinc/34/39/16/344343916.db2.gz YKSFIHJHTVMKRK-LURJTMIESA-N 0 0 154.213 0.810 10 0 ACAERN O=C1NCCN1CC(F)(F)F 169077419 344343924 /nfs/dbraw/zinc/34/39/24/344343924.db2.gz RZUWASZPYIRWAT-UHFFFAOYSA-N 0 0 168.118 0.574 10 0 ACAERN COC[C@H](C)N1CCNC1=O 169075154 344343935 /nfs/dbraw/zinc/34/39/35/344343935.db2.gz OVSJBBLCPMGICS-LURJTMIESA-N 0 0 158.201 0.047 10 0 ACAERN O=C1NCCN1CC1CCC1 169079993 344343957 /nfs/dbraw/zinc/34/39/57/344343957.db2.gz QYSGFUJWKQDKNH-UHFFFAOYSA-N 0 0 154.213 0.812 10 0 ACAERN CC[C@H](O)[C@@H]1CCCCS1(=O)=O 169083483 344344056 /nfs/dbraw/zinc/34/40/56/344344056.db2.gz HHSUJHFHECOXPN-YUMQZZPRSA-N 0 0 192.280 0.725 10 0 ACAERN 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/nfs/dbraw/zinc/38/11/98/344381198.db2.gz YDLMQVOSHWYLMW-ZCFIWIBFSA-N 0 0 164.139 0.830 10 0 ACAERN Nc1cc(O)ccc1C(CO)CO 213516113 344381216 /nfs/dbraw/zinc/38/12/16/344381216.db2.gz CFLWSVBLDMPQGX-UHFFFAOYSA-N 0 0 183.207 0.043 10 0 ACAERN COC(=O)c1ccc2[nH]nc(N)c2c1 213513657 344381314 /nfs/dbraw/zinc/38/13/14/344381314.db2.gz VUPBVRYJECHPOX-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN O=c1cnc2ccc(F)cc2[nH]1 213549104 344381381 /nfs/dbraw/zinc/38/13/81/344381381.db2.gz YDLMQVOSHWYLMW-LURJTMIESA-N 0 0 164.139 0.830 10 0 ACAERN C[C@]1(O)C=CC(F)=C[C@@H]1CO 214087764 344381899 /nfs/dbraw/zinc/38/18/99/344381899.db2.gz IHHRFBIFYMINFU-SVRRBLITSA-N 0 0 158.172 0.769 10 0 ACAERN C[C@@]1(O)C=CC(F)=C[C@@H]1CO 214087824 344381869 /nfs/dbraw/zinc/38/18/69/344381869.db2.gz IHHRFBIFYMINFU-HTRCEHHLSA-N 0 0 158.172 0.769 10 0 ACAERN C[C@@]1(O)C=CC(F)=C[C@H]1CO 214087940 344381907 /nfs/dbraw/zinc/38/19/07/344381907.db2.gz IHHRFBIFYMINFU-POYBYMJQSA-N 0 0 158.172 0.769 10 0 ACAERN 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CC[C@@](C)(CNC=O)OC 214685512 344382858 /nfs/dbraw/zinc/38/28/58/344382858.db2.gz BFDZOFDFMFYQOO-ZETCQYMHSA-N 0 0 145.202 0.548 10 0 ACAERN c1cnc(CNN2CCCCC2)nc1 214827518 344383084 /nfs/dbraw/zinc/38/30/84/344383084.db2.gz DMUBCGBHRHAIIF-UHFFFAOYSA-N 0 0 192.266 0.967 10 0 ACAERN C[C@@H](O)CNN1CCCCC1 214816211 344383129 /nfs/dbraw/zinc/38/31/29/344383129.db2.gz VAJPXVZMIUBRKM-MRVPVSSYSA-N 0 0 158.245 0.358 10 0 ACAERN CNC(=O)/C=C\c1ccnn1C 214769418 344383215 /nfs/dbraw/zinc/38/32/15/344383215.db2.gz JVEFQLJTEGTYKH-ARJAWSKDSA-N 0 0 165.196 0.179 10 0 ACAERN C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2O1 214792045 344383286 /nfs/dbraw/zinc/38/32/86/344383286.db2.gz TXMWCFZVNJBXND-SRQIZXRXSA-N 0 0 142.154 0.479 10 0 ACAERN C[C@H](O)CNN1CCCCC1 214816169 344383292 /nfs/dbraw/zinc/38/32/92/344383292.db2.gz VAJPXVZMIUBRKM-QMMMGPOBSA-N 0 0 158.245 0.358 10 0 ACAERN Cc1cccc(CNN(C)C)n1 214850783 344383512 /nfs/dbraw/zinc/38/35/12/344383512.db2.gz KRROHKGFKXRZPV-UHFFFAOYSA-N 0 0 165.240 0.956 10 0 ACAERN 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/nfs/dbraw/zinc/38/37/71/344383771.db2.gz QGAMGMBBEQBCQI-UHFFFAOYSA-N 0 0 158.245 0.358 10 0 ACAERN C[C@H](NN1[C@@H](C)CCC[C@H]1C)C(N)=O 214843757 344383776 /nfs/dbraw/zinc/38/37/76/344383776.db2.gz QDHHGZGXJHWYQY-YIZRAAEISA-N 0 0 199.298 0.628 10 0 ACAERN Cc1nc(CNN(C)C)oc1C 214851699 344383780 /nfs/dbraw/zinc/38/37/80/344383780.db2.gz ABUDJKYYQHZXCY-UHFFFAOYSA-N 0 0 169.228 0.858 10 0 ACAERN Cc1cc(CNN(C)C)n(C)n1 214898116 344384015 /nfs/dbraw/zinc/38/40/15/344384015.db2.gz SSDKDTSYKRBSGF-UHFFFAOYSA-N 0 0 168.244 0.295 10 0 ACAERN Cn1cnnc1CNN1CCCCC1 214922204 344384019 /nfs/dbraw/zinc/38/40/19/344384019.db2.gz ZCXXMEQNZRRJPU-UHFFFAOYSA-N 0 0 195.270 0.306 10 0 ACAERN FCCNN1CCCCC1 214910757 344384030 /nfs/dbraw/zinc/38/40/30/344384030.db2.gz SIQPBGMGWSWAFF-UHFFFAOYSA-N 0 0 146.209 0.946 10 0 ACAERN Nc1cc(N2CCOC2=O)ccn1 214928329 344384100 /nfs/dbraw/zinc/38/41/00/344384100.db2.gz FDMDGCPEGNYJKI-UHFFFAOYSA-N 0 0 179.179 0.620 10 0 ACAERN CC(C)OCCNN(C)C 214952792 344384420 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/nfs/dbraw/zinc/38/67/81/344386781.db2.gz ZCIRISSPBRIGGM-UHFFFAOYSA-N 0 0 159.218 0.009 10 0 ACAERN O=C1NCCN1[C@H]1CCC[C@H]1CO 215174924 344386790 /nfs/dbraw/zinc/38/67/90/344386790.db2.gz ZOBVONZEKOLNSP-YUMQZZPRSA-N 0 0 184.239 0.173 10 0 ACAERN O=C1NCCN1[C@@H]1CCC[C@H]1CO 215174836 344386846 /nfs/dbraw/zinc/38/68/46/344386846.db2.gz ZOBVONZEKOLNSP-JGVFFNPUSA-N 0 0 184.239 0.173 10 0 ACAERN O=C1NCCN1[C@@H]1CCC[C@@H]1CO 215174793 344386859 /nfs/dbraw/zinc/38/68/59/344386859.db2.gz ZOBVONZEKOLNSP-HTQZYQBOSA-N 0 0 184.239 0.173 10 0 ACAERN CC[NH2+][C@@H]1CCCN(N(C)C)C1=O 215161432 344386879 /nfs/dbraw/zinc/38/68/79/344386879.db2.gz XONDQMPGKVPKKA-MRVPVSSYSA-N 0 0 185.271 0.064 10 0 ACAERN CO[C@@H]1CCN(O)[C@@H](C)[C@H]1OC 215178527 344386918 /nfs/dbraw/zinc/38/69/18/344386918.db2.gz ZZQZJWGIXHYTMN-XLPZGREQSA-N 0 0 175.228 0.500 10 0 ACAERN [NH3+][C@H]1CCCN(N2CCCCC2)C1=O 215205812 344387067 /nfs/dbraw/zinc/38/70/67/344387067.db2.gz FYABZJGWQIYLNQ-VIFPVBQESA-N 0 0 197.282 0.337 10 0 ACAERN CN(C)N=c1[nH]c(N)cn2ccnc12 215227903 344387089 /nfs/dbraw/zinc/38/70/89/344387089.db2.gz IHLYFNMQXHIFPK-UHFFFAOYSA-N 0 0 192.226 0.200 10 0 ACAERN [NH3+][C@@H]1CCCN(N2CCCCC2)C1=O 215205865 344387104 /nfs/dbraw/zinc/38/71/04/344387104.db2.gz FYABZJGWQIYLNQ-SECBINFHSA-N 0 0 197.282 0.337 10 0 ACAERN C[NH2+][C@H]1CCN(N2CCCCC2)C1=O 215205745 344387131 /nfs/dbraw/zinc/38/71/31/344387131.db2.gz USRPFNAWPOAMJB-VIFPVBQESA-N 0 0 197.282 0.208 10 0 ACAERN C[NH2+][C@@H]1CCN(N2CCCCC2)C1=O 215205696 344387149 /nfs/dbraw/zinc/38/71/49/344387149.db2.gz USRPFNAWPOAMJB-SECBINFHSA-N 0 0 197.282 0.208 10 0 ACAERN Cc1nc2c(n1N(C)C)CC[NH2+]C2 215213501 344387179 /nfs/dbraw/zinc/38/71/79/344387179.db2.gz BWXXAFSGTXEJMQ-UHFFFAOYSA-N 0 0 180.255 0.035 10 0 ACAERN [NH3+]Cc1cncn1N1CCCCC1 215214354 344387187 /nfs/dbraw/zinc/38/71/87/344387187.db2.gz XAOLCAFDSJDFPN-UHFFFAOYSA-N 0 0 180.255 0.464 10 0 ACAERN O=C1C[C@H](CO)CN1N1CCCCC1 215218510 344387214 /nfs/dbraw/zinc/38/72/14/344387214.db2.gz 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/nfs/dbraw/zinc/38/83/38/344388338.db2.gz CDAKEHMAAWCDDY-UHFFFAOYSA-N 0 0 199.233 0.936 10 0 ACAERN C[C@H](C[C@H]1CCCOC1)NN 215379431 344388636 /nfs/dbraw/zinc/38/86/36/344388636.db2.gz SLXJCMZSEBXJHC-HTQZYQBOSA-N 0 0 158.245 0.655 10 0 ACAERN C[C@H](C[C@@H]1CCCOC1)NN 215379385 344388681 /nfs/dbraw/zinc/38/86/81/344388681.db2.gz SLXJCMZSEBXJHC-SFYZADRCSA-N 0 0 158.245 0.655 10 0 ACAERN CC(C)(CC(N)=O)N1CCCNC1=O 215365426 344388755 /nfs/dbraw/zinc/38/87/55/344388755.db2.gz NTMATAQAZRNTHW-UHFFFAOYSA-N 0 0 199.254 0.056 10 0 ACAERN CC[C@@]1(C(=O)[N-]C#N)CCC[NH2+]1 215383886 344388794 /nfs/dbraw/zinc/38/87/94/344388794.db2.gz LLQIBYIZPFDMFK-QMMMGPOBSA-N 0 0 167.212 0.116 10 0 ACAERN CC[C@]1(C(=O)[N-]C#N)CCC[NH2+]1 215383839 344388827 /nfs/dbraw/zinc/38/88/27/344388827.db2.gz LLQIBYIZPFDMFK-MRVPVSSYSA-N 0 0 167.212 0.116 10 0 ACAERN CCNc1nc(=NN(C)C)cc[nH]1 215346466 344388852 /nfs/dbraw/zinc/38/88/52/344388852.db2.gz VEDBPZPUBHULHY-UHFFFAOYSA-N 0 0 181.243 0.797 10 0 ACAERN COC(=O)[C@]1(N)C[C@@H](C)[N@@H+](C2CC2)C1 215482879 344389051 /nfs/dbraw/zinc/38/90/51/344389051.db2.gz WJIYZXPHAFSPDK-XCBNKYQSSA-N 0 0 198.266 0.114 10 0 ACAERN CC(C)C[C@@H]1CC(=O)NN1 215417471 344389097 /nfs/dbraw/zinc/38/90/97/344389097.db2.gz GXKJACFFZALITH-ZCFIWIBFSA-N 0 0 142.202 0.426 10 0 ACAERN CC(C)C[C@H]1CC(=O)NN1 215417509 344389126 /nfs/dbraw/zinc/38/91/26/344389126.db2.gz GXKJACFFZALITH-LURJTMIESA-N 0 0 142.202 0.426 10 0 ACAERN CN(C)c1nnc2ccc(F)cn12 215473603 344389130 /nfs/dbraw/zinc/38/91/30/344389130.db2.gz GLMYJPPUGAFGQC-UHFFFAOYSA-N 0 0 180.186 0.934 10 0 ACAERN COC(=O)[C@@]1(N)C[C@@H](C)[N@@H+](C2CC2)C1 215482792 344389156 /nfs/dbraw/zinc/38/91/56/344389156.db2.gz WJIYZXPHAFSPDK-GMSGAONNSA-N 0 0 198.266 0.114 10 0 ACAERN COC(=O)[C@]1(N)C[C@H](C)[N@@H+](C2CC2)C1 215482927 344389180 /nfs/dbraw/zinc/38/91/80/344389180.db2.gz WJIYZXPHAFSPDK-XVKPBYJWSA-N 0 0 198.266 0.114 10 0 ACAERN COC(=O)[C@@]1(N)C[C@H](C)[N@@H+](C2CC2)C1 215482836 344389247 /nfs/dbraw/zinc/38/92/47/344389247.db2.gz WJIYZXPHAFSPDK-OIBJUYFYSA-N 0 0 198.266 0.114 10 0 ACAERN COC(=O)[C@H]1CCC(=O)N[C@@H]1C 215529256 344389508 /nfs/dbraw/zinc/38/95/08/344389508.db2.gz KFCRKCJAHDSETE-RITPCOANSA-N 0 0 171.196 0.074 10 0 ACAERN C[C@H](O)CNC(=O)[C@@H]1CC[C@H](C)O1 215507292 344389511 /nfs/dbraw/zinc/38/95/11/344389511.db2.gz NOZHKMMKOZHUNZ-FXQIFTODSA-N 0 0 187.239 0.051 10 0 ACAERN CC(=O)N[C@@H](C)c1ccc(O)cn1 215532009 344389514 /nfs/dbraw/zinc/38/95/14/344389514.db2.gz FGHVCRKGULGQLQ-LURJTMIESA-N 0 0 180.207 0.984 10 0 ACAERN COC(=O)[C@@]1(CC(C)C)CCNC1=O 215513896 344389561 /nfs/dbraw/zinc/38/95/61/344389561.db2.gz WDVZNSDBYWECDL-SNVBAGLBSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)[C@@H]1CCC(=O)N[C@@H]1C 215529163 344389583 /nfs/dbraw/zinc/38/95/83/344389583.db2.gz KFCRKCJAHDSETE-PHDIDXHHSA-N 0 0 171.196 0.074 10 0 ACAERN COC(=O)[C@@H]1CCC(=O)N[C@H]1C 215529207 344389600 /nfs/dbraw/zinc/38/96/00/344389600.db2.gz KFCRKCJAHDSETE-NTSWFWBYSA-N 0 0 171.196 0.074 10 0 ACAERN COC(=O)[C@H]1CCC(=O)N[C@H]1C 215529298 344389629 /nfs/dbraw/zinc/38/96/29/344389629.db2.gz KFCRKCJAHDSETE-WDSKDSINSA-N 0 0 171.196 0.074 10 0 ACAERN COC(=O)[C@]1(CC(C)C)CCNC1=O 215513940 344389714 /nfs/dbraw/zinc/38/97/14/344389714.db2.gz WDVZNSDBYWECDL-JTQLQIEISA-N 0 0 199.250 0.712 10 0 ACAERN C[C@H](O)CNC(=O)[C@H]1CC[C@@H](C)O1 215507159 344389749 /nfs/dbraw/zinc/38/97/49/344389749.db2.gz NOZHKMMKOZHUNZ-XLPZGREQSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H](O)CNC(=O)[C@H]1CC[C@H](C)O1 215507198 344389782 /nfs/dbraw/zinc/38/97/82/344389782.db2.gz NOZHKMMKOZHUNZ-BIIVOSGPSA-N 0 0 187.239 0.051 10 0 ACAERN Cn1ncc(NC2CC2)cc1=O 215563117 344390023 /nfs/dbraw/zinc/39/00/23/344390023.db2.gz URWGIVGXPPFYHQ-UHFFFAOYSA-N 0 0 165.196 0.355 10 0 ACAERN C[C@H](O)CNC(=O)[C@@H]1CC[C@@H](C)O1 215507244 344389824 /nfs/dbraw/zinc/38/98/24/344389824.db2.gz NOZHKMMKOZHUNZ-RNJXMRFFSA-N 0 0 187.239 0.051 10 0 ACAERN COC(=O)c1ncc(C)cc1N 215593280 344390045 /nfs/dbraw/zinc/39/00/45/344390045.db2.gz APLIXUNYHBVAOK-UHFFFAOYSA-N 0 0 166.180 0.759 10 0 ACAERN C[NH+]1CCC(c2c[nH]nc2N)CC1 215560960 344390182 /nfs/dbraw/zinc/39/01/82/344390182.db2.gz QNAGHYHTLNYNOC-UHFFFAOYSA-N 0 0 180.255 0.801 10 0 ACAERN O=C([O-])[C@]1(CC(F)F)CCC[NH2+]1 215610352 344390242 /nfs/dbraw/zinc/39/02/42/344390242.db2.gz RBYQMQHUGVIBOA-SSDOTTSWSA-N 0 0 179.166 0.848 10 0 ACAERN O=C([O-])[C@@]1(CC(F)F)CCC[NH2+]1 215610397 344390244 /nfs/dbraw/zinc/39/02/44/344390244.db2.gz RBYQMQHUGVIBOA-ZETCQYMHSA-N 0 0 179.166 0.848 10 0 ACAERN O=C([O-])[C@]1(C[C@@H]2CCCO2)CCC[NH2+]1 215647618 344390445 /nfs/dbraw/zinc/39/04/45/344390445.db2.gz BTLGIOQEQCHDNU-WCBMZHEXSA-N 0 0 199.250 0.762 10 0 ACAERN O=C([O-])[C@@]1(C[C@@H]2CCCO2)CCC[NH2+]1 215647520 344390467 /nfs/dbraw/zinc/39/04/67/344390467.db2.gz BTLGIOQEQCHDNU-WPRPVWTQSA-N 0 0 199.250 0.762 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH+](C)C 215629656 344390469 /nfs/dbraw/zinc/39/04/69/344390469.db2.gz ANSZYJGMKWYRKE-XQRVVYSFSA-N 0 0 143.186 0.579 10 0 ACAERN CCOC(=O)C1(N2CCOC2=O)CC1 215620051 344390542 /nfs/dbraw/zinc/39/05/42/344390542.db2.gz WLMLBTBYPUDSHU-UHFFFAOYSA-N 0 0 199.206 0.534 10 0 ACAERN O=C([O-])[C@]1(CCF)CCC[NH2+]1 215638566 344390597 /nfs/dbraw/zinc/39/05/97/344390597.db2.gz SDYMWBPATVKORR-SSDOTTSWSA-N 0 0 161.176 0.553 10 0 ACAERN CC1(C)C[C@H](NC(N)=S)CCO1 215637892 344390636 /nfs/dbraw/zinc/39/06/36/344390636.db2.gz IXFFHNCGVNCELF-ZCFIWIBFSA-N 0 0 188.296 0.777 10 0 ACAERN CCOC(=O)[C@@]1(CO)CCCCO1 215623566 344390642 /nfs/dbraw/zinc/39/06/42/344390642.db2.gz WFFCVHGNXKSODU-VIFPVBQESA-N 0 0 188.223 0.481 10 0 ACAERN O=C([O-])[C@@]1(C[C@H]2CCCO2)CCC[NH2+]1 215647473 344390669 /nfs/dbraw/zinc/39/06/69/344390669.db2.gz BTLGIOQEQCHDNU-SCZZXKLOSA-N 0 0 199.250 0.762 10 0 ACAERN CCOC(=O)[C@]1(CO)CCCCO1 215623517 344390722 /nfs/dbraw/zinc/39/07/22/344390722.db2.gz WFFCVHGNXKSODU-SECBINFHSA-N 0 0 188.223 0.481 10 0 ACAERN CC1(C)C[C@@H](NC(N)=S)CCO1 215637942 344390733 /nfs/dbraw/zinc/39/07/33/344390733.db2.gz IXFFHNCGVNCELF-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN O=C([O-])[C@]1(C[C@H]2CCCO2)CCC[NH2+]1 215647567 344390794 /nfs/dbraw/zinc/39/07/94/344390794.db2.gz BTLGIOQEQCHDNU-PSASIEDQSA-N 0 0 199.250 0.762 10 0 ACAERN OCC(CO)Oc1ccc(F)cc1 215673365 344391211 /nfs/dbraw/zinc/39/12/11/344391211.db2.gz HNVCVHUTWAXKJU-UHFFFAOYSA-N 0 0 186.182 0.558 10 0 ACAERN CCN(CC)NCCC(=O)OC 215668305 344391225 /nfs/dbraw/zinc/39/12/25/344391225.db2.gz IPXOYACWWPBDHA-UHFFFAOYSA-N 0 0 174.244 0.396 10 0 ACAERN CC1=N[C@H](CO)[C@@H]2OC(C)(C)O[C@H]12 215716627 344391394 /nfs/dbraw/zinc/39/13/94/344391394.db2.gz IGDMTPDMUXULRK-PRJMDXOYSA-N 0 0 185.223 0.342 10 0 ACAERN NC(=O)C1(O)CCC(F)(F)CC1 219812209 344428473 /nfs/dbraw/zinc/42/84/73/344428473.db2.gz VGLBNEUSBJIMEV-UHFFFAOYSA-N 0 0 179.166 0.412 10 0 ACAERN O[C@H]1C[C@@H]2[C@H]3C[C@@H](O)[C@@H]4[C@H]3C[C@H]2[C@H]14 215718238 344391507 /nfs/dbraw/zinc/39/15/07/344391507.db2.gz SGJHAJIYHXLQSR-QJQRKDRNSA-N 0 0 180.247 0.630 10 0 ACAERN O=C([O-])C1([NH+]2CCSCC2)CC1 215718052 344391619 /nfs/dbraw/zinc/39/16/19/344391619.db2.gz SMIQSRHNBAAZOE-UHFFFAOYSA-N 0 0 187.264 0.652 10 0 ACAERN CC1=N[C@H](CO)[C@H]2OC(C)(C)O[C@H]12 215716535 344391664 /nfs/dbraw/zinc/39/16/64/344391664.db2.gz IGDMTPDMUXULRK-BWZBUEFSSA-N 0 0 185.223 0.342 10 0 ACAERN C[C@H]1NC(=O)C[C@@H](C(F)(F)F)N1 215805247 344392875 /nfs/dbraw/zinc/39/28/75/344392875.db2.gz MVQSWGKUVVPKLJ-DMTCNVIQSA-N 0 0 182.145 0.373 10 0 ACAERN CC[C@H](NC1=NC(=O)C(=O)N1)C(C)C 215812335 344392599 /nfs/dbraw/zinc/39/25/99/344392599.db2.gz UAICWYLHRFHGIF-LURJTMIESA-N 0 0 197.238 0.023 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H](C(F)(F)F)N1 215805290 344392656 /nfs/dbraw/zinc/39/26/56/344392656.db2.gz MVQSWGKUVVPKLJ-IMJSIDKUSA-N 0 0 182.145 0.373 10 0 ACAERN Nc1nccnc1NC1CC1 215805505 344392665 /nfs/dbraw/zinc/39/26/65/344392665.db2.gz QRMNUWLPWVMMJQ-UHFFFAOYSA-N 0 0 150.185 0.633 10 0 ACAERN CC[C@H](C)[C@@H](C)NC1=NC(=O)C(=O)N1 215803835 344392673 /nfs/dbraw/zinc/39/26/73/344392673.db2.gz OOENZVPOGIJBIG-NTSWFWBYSA-N 0 0 197.238 0.023 10 0 ACAERN CC[C@@H](NC1=NC(=O)C(=O)N1)C(C)C 215812371 344392676 /nfs/dbraw/zinc/39/26/76/344392676.db2.gz UAICWYLHRFHGIF-ZCFIWIBFSA-N 0 0 197.238 0.023 10 0 ACAERN C[C@H]1NC(=O)C[C@H](C(F)(F)F)N1 215805333 344392784 /nfs/dbraw/zinc/39/27/84/344392784.db2.gz MVQSWGKUVVPKLJ-QWWZWVQMSA-N 0 0 182.145 0.373 10 0 ACAERN C[C@@H]1NC(=O)C[C@H](C(F)(F)F)N1 215805376 344392842 /nfs/dbraw/zinc/39/28/42/344392842.db2.gz MVQSWGKUVVPKLJ-IUYQGCFVSA-N 0 0 182.145 0.373 10 0 ACAERN CC[C@@H](C)[C@@H](C)NC1=NC(=O)C(=O)N1 215803790 344392848 /nfs/dbraw/zinc/39/28/48/344392848.db2.gz OOENZVPOGIJBIG-PHDIDXHHSA-N 0 0 197.238 0.023 10 0 ACAERN CC[C@H](C)[C@H](C)NC1=NC(=O)C(=O)N1 215803918 344392854 /nfs/dbraw/zinc/39/28/54/344392854.db2.gz OOENZVPOGIJBIG-WDSKDSINSA-N 0 0 197.238 0.023 10 0 ACAERN CC[C@@H](C)[C@H](C)NC1=NC(=O)C(=O)N1 215803878 344392936 /nfs/dbraw/zinc/39/29/36/344392936.db2.gz OOENZVPOGIJBIG-RITPCOANSA-N 0 0 197.238 0.023 10 0 ACAERN CC(C)C[C@H](C)NC1=NC(=O)C(=O)N1 215817414 344393256 /nfs/dbraw/zinc/39/32/56/344393256.db2.gz DFZKYQARCIUQRN-LURJTMIESA-N 0 0 197.238 0.023 10 0 ACAERN CC(C)C[C@@H](C)NC1=NC(=O)C(=O)N1 215817369 344393319 /nfs/dbraw/zinc/39/33/19/344393319.db2.gz DFZKYQARCIUQRN-ZCFIWIBFSA-N 0 0 197.238 0.023 10 0 ACAERN CCN1C(=O)CCNC1=S 215861349 344393610 /nfs/dbraw/zinc/39/36/10/344393610.db2.gz LKJDHTFBDNGTMG-UHFFFAOYSA-N 0 0 158.226 0.113 10 0 ACAERN Nc1nc(Nn2cccc2)ncc1F 215931921 344393901 /nfs/dbraw/zinc/39/39/01/344393901.db2.gz BIYRYXXEWABJPA-UHFFFAOYSA-N 0 0 193.185 0.875 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+]1C1CCC1 216080035 344394494 /nfs/dbraw/zinc/39/44/94/344394494.db2.gz HXFTYLIVTDXGMU-ZETCQYMHSA-N 0 0 155.197 0.698 10 0 ACAERN O=C([O-])[C@@H]1C[N@@H+](C2CC2)CCS1 216074622 344394660 /nfs/dbraw/zinc/39/46/60/344394660.db2.gz OXWFWKDWUXJVOW-ZETCQYMHSA-N 0 0 187.264 0.651 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@@H+]1C1CSC1 216081158 344394689 /nfs/dbraw/zinc/39/46/89/344394689.db2.gz OYINIHSBUFHMBB-ZETCQYMHSA-N 0 0 187.264 0.651 10 0 ACAERN C[C@H](C[C@H]1CCC[NH2+]1)C(=O)[O-] 216026703 344394717 /nfs/dbraw/zinc/39/47/17/344394717.db2.gz XKTBGKFLSJDUCT-RNFRBKRXSA-N 0 0 157.213 0.849 10 0 ACAERN O=C([O-])C1C[NH+](C2CSC2)C1 216083964 344394720 /nfs/dbraw/zinc/39/47/20/344394720.db2.gz KIBVTUXAHDBKLE-UHFFFAOYSA-N 0 0 173.237 0.118 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]1CC1CC1 216078893 344394723 /nfs/dbraw/zinc/39/47/23/344394723.db2.gz CBFDMUISHDAPMT-SSDOTTSWSA-N 0 0 155.197 0.555 10 0 ACAERN CCOC(=O)[C@H](C)C1COC1 216031462 344394744 /nfs/dbraw/zinc/39/47/44/344394744.db2.gz PLHVVIROPQYOIT-ZCFIWIBFSA-N 0 0 158.197 0.832 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]1C1CCC1 216079981 344394760 /nfs/dbraw/zinc/39/47/60/344394760.db2.gz HXFTYLIVTDXGMU-SSDOTTSWSA-N 0 0 155.197 0.698 10 0 ACAERN C[C@@H](C[C@H]1CCC[NH2+]1)C(=O)[O-] 216026660 344394763 /nfs/dbraw/zinc/39/47/63/344394763.db2.gz XKTBGKFLSJDUCT-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN O=C([O-])CC1C[NH+](C2CC2)C1 216095969 344394773 /nfs/dbraw/zinc/39/47/73/344394773.db2.gz IAPIKLVTCOAOOQ-UHFFFAOYSA-N 0 0 155.197 0.555 10 0 ACAERN CCOC(=O)[C@@H](C)C1COC1 216031418 344394792 /nfs/dbraw/zinc/39/47/92/344394792.db2.gz PLHVVIROPQYOIT-LURJTMIESA-N 0 0 158.197 0.832 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+](C2CSC2)C1 216086835 344394794 /nfs/dbraw/zinc/39/47/94/344394794.db2.gz IKMSOORXZZRHMW-ZCFIWIBFSA-N 0 0 187.264 0.508 10 0 ACAERN COC(=O)c1ncc(N)nc1Cl 216065985 344394802 /nfs/dbraw/zinc/39/48/02/344394802.db2.gz NNCALKDEIWAWBU-UHFFFAOYSA-N 0 0 187.586 0.499 10 0 ACAERN O=C([O-])[C@H]1C[N@@H+](C2CC2)CCS1 216074670 344394806 /nfs/dbraw/zinc/39/48/06/344394806.db2.gz OXWFWKDWUXJVOW-SSDOTTSWSA-N 0 0 187.264 0.651 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+]1CC1CC1 216078939 344394809 /nfs/dbraw/zinc/39/48/09/344394809.db2.gz CBFDMUISHDAPMT-ZETCQYMHSA-N 0 0 155.197 0.555 10 0 ACAERN O=C([O-])[C@H]1CCC[N@@H+]1C1CSC1 216081113 344394811 /nfs/dbraw/zinc/39/48/11/344394811.db2.gz OYINIHSBUFHMBB-SSDOTTSWSA-N 0 0 187.264 0.651 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+](C2CSC2)C1 216086885 344394823 /nfs/dbraw/zinc/39/48/23/344394823.db2.gz IKMSOORXZZRHMW-LURJTMIESA-N 0 0 187.264 0.508 10 0 ACAERN CC(C)C1CC([NH3+])(C(=O)[O-])C1 216162121 344395114 /nfs/dbraw/zinc/39/51/14/344395114.db2.gz DLUOPLBLMXLDOM-UHFFFAOYSA-N 0 0 157.213 0.835 10 0 ACAERN O=C([O-])C1CC[NH+](C2COC2)CC1 216119793 344395246 /nfs/dbraw/zinc/39/52/46/344395246.db2.gz OWWXGZYSUNDWQK-UHFFFAOYSA-N 0 0 185.223 0.182 10 0 ACAERN CCOC(=O)N[C@H]1CCC[C@@H]1O 216199942 344395509 /nfs/dbraw/zinc/39/55/09/344395509.db2.gz YUUSBCAZXHWYQW-BQBZGAKWSA-N 0 0 173.212 0.646 10 0 ACAERN CC[C@@H]1OCCC(=O)[C@H]1O 216215140 344395544 /nfs/dbraw/zinc/39/55/44/344395544.db2.gz OGTHETAUJGNPCZ-NKWVEPMBSA-N 0 0 144.170 0.115 10 0 ACAERN CC[C@H]1OCCC(=O)[C@@H]1O 216215186 344395570 /nfs/dbraw/zinc/39/55/70/344395570.db2.gz OGTHETAUJGNPCZ-RQJHMYQMSA-N 0 0 144.170 0.115 10 0 ACAERN CCOC(=O)N[C@H]1CCC[C@H]1O 216200028 344395678 /nfs/dbraw/zinc/39/56/78/344395678.db2.gz YUUSBCAZXHWYQW-NKWVEPMBSA-N 0 0 173.212 0.646 10 0 ACAERN C[C@@H](C(N)=O)[N@@H+]1CCC[C@@H](C)[C@@H]1C 216200436 344395727 /nfs/dbraw/zinc/39/57/27/344395727.db2.gz USHLKUDLPCXSDZ-VGMNWLOBSA-N 0 0 184.283 0.981 10 0 ACAERN C[C@H]1C[C@H](C)CC[N@H+]1[C@@H](C)C(N)=O 216200680 344395736 /nfs/dbraw/zinc/39/57/36/344395736.db2.gz CFJUQEKHUFPZKK-VGMNWLOBSA-N 0 0 184.283 0.981 10 0 ACAERN C[C@H]1[C@H](C)CCC[N@H+]1[C@H](C)C(N)=O 216200392 344395768 /nfs/dbraw/zinc/39/57/68/344395768.db2.gz USHLKUDLPCXSDZ-HRDYMLBCSA-N 0 0 184.283 0.981 10 0 ACAERN CCOC(=O)N[C@@H]1CCC[C@@H]1O 216199897 344395810 /nfs/dbraw/zinc/39/58/10/344395810.db2.gz YUUSBCAZXHWYQW-RQJHMYQMSA-N 0 0 173.212 0.646 10 0 ACAERN C[C@@H]1C[NH2+][C@@H](C)[C@@H]1C(=O)[O-] 216222497 344395818 /nfs/dbraw/zinc/39/58/18/344395818.db2.gz UFDVIYSGQJJAHX-NGJCXOISSA-N 0 0 143.186 0.315 10 0 ACAERN CC[C@@H]1OCCC(=O)[C@@H]1O 216215219 344395848 /nfs/dbraw/zinc/39/58/48/344395848.db2.gz OGTHETAUJGNPCZ-BQBZGAKWSA-N 0 0 144.170 0.115 10 0 ACAERN CCOC(=O)N[C@@H]1CCC[C@H]1O 216199989 344395850 /nfs/dbraw/zinc/39/58/50/344395850.db2.gz YUUSBCAZXHWYQW-RNFRBKRXSA-N 0 0 173.212 0.646 10 0 ACAERN C[C@H]1C[C@H](C)CC[N@H+]1[C@H](C)C(N)=O 216200630 344395852 /nfs/dbraw/zinc/39/58/52/344395852.db2.gz CFJUQEKHUFPZKK-HRDYMLBCSA-N 0 0 184.283 0.981 10 0 ACAERN CC[C@H]1OCCC(=O)[C@H]1O 216215095 344395857 /nfs/dbraw/zinc/39/58/57/344395857.db2.gz OGTHETAUJGNPCZ-RNFRBKRXSA-N 0 0 144.170 0.115 10 0 ACAERN CN1C[C@H](CCO)CCC1=O 216243319 344396088 /nfs/dbraw/zinc/39/60/88/344396088.db2.gz XLCPVNICULXMOP-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN CN1C[C@@H](CCO)CCC1=O 216243363 344396164 /nfs/dbraw/zinc/39/61/64/344396164.db2.gz XLCPVNICULXMOP-SSDOTTSWSA-N 0 0 157.213 0.237 10 0 ACAERN CC1(C)C[C@@H](n2nnnc2N)CCO1 216301086 344396167 /nfs/dbraw/zinc/39/61/67/344396167.db2.gz HDIQZVOXVHMVIB-LURJTMIESA-N 0 0 197.242 0.385 10 0 ACAERN CC1(C)C[C@H](n2nnnc2N)CCO1 216301042 344396237 /nfs/dbraw/zinc/39/62/37/344396237.db2.gz HDIQZVOXVHMVIB-ZCFIWIBFSA-N 0 0 197.242 0.385 10 0 ACAERN CCCc1[nH]ncc1C(=O)C=O 216289962 344396400 /nfs/dbraw/zinc/39/64/00/344396400.db2.gz PXAPCDBWXLSKEC-UHFFFAOYSA-N 0 0 166.180 0.744 10 0 ACAERN COC(=O)c1cnc(Cl)cc1O 216325376 344396719 /nfs/dbraw/zinc/39/67/19/344396719.db2.gz PRUXOEHYUPEHDZ-UHFFFAOYSA-N 0 0 187.582 0.815 10 0 ACAERN COC(=O)c1c(Cl)[nH]ccc1=O 216325502 344396830 /nfs/dbraw/zinc/39/68/30/344396830.db2.gz DTZLKLGXVBHTCE-UHFFFAOYSA-N 0 0 187.582 0.815 10 0 ACAERN CC1(C)C[C@H](N2CCNC2=O)CCO1 216369275 344397093 /nfs/dbraw/zinc/39/70/93/344397093.db2.gz RESYACSOBIZDQV-MRVPVSSYSA-N 0 0 198.266 0.969 10 0 ACAERN CC1(C)C[C@@H](N2CCNC2=O)CCO1 216369323 344397143 /nfs/dbraw/zinc/39/71/43/344397143.db2.gz RESYACSOBIZDQV-QMMMGPOBSA-N 0 0 198.266 0.969 10 0 ACAERN CC=CC=CC(=O)Nc1nc[nH]n1 216395404 344397149 /nfs/dbraw/zinc/39/71/49/344397149.db2.gz OMOGNFUMAMDWAX-IAROGAJJSA-N 0 0 178.195 0.876 10 0 ACAERN CC(C)(C)CC(=O)N[C@@H]1CCNC1=O 216371917 344397180 /nfs/dbraw/zinc/39/71/80/344397180.db2.gz BHHOKTVYGOJLTA-SSDOTTSWSA-N 0 0 198.266 0.427 10 0 ACAERN COc1nccnc1N(C)C 216493887 344397989 /nfs/dbraw/zinc/39/79/89/344397989.db2.gz UQRKFMLJPIVEAQ-UHFFFAOYSA-N 0 0 153.185 0.551 10 0 ACAERN CCC(=O)CN1CCN(C)[C@@H](C)C1 216579601 344398616 /nfs/dbraw/zinc/39/86/16/344398616.db2.gz ZCURNDIUXGMNJK-VIFPVBQESA-N 0 0 184.283 0.601 10 0 ACAERN CC(=O)[C@@H](C)N1CCN(C)[C@@H](C)C1 216577070 344398747 /nfs/dbraw/zinc/39/87/47/344398747.db2.gz SLZPIOQLSFXEDS-DTWKUNHWSA-N 0 0 184.283 0.600 10 0 ACAERN CC/C(=C/CO)C(=O)OC 216800213 344398999 /nfs/dbraw/zinc/39/89/99/344398999.db2.gz YQMLKXGVMBLSLD-XQRVVYSFSA-N 0 0 144.170 0.488 10 0 ACAERN CCOC(=O)C[C@@H](OC)OCC 216716574 344399084 /nfs/dbraw/zinc/39/90/84/344399084.db2.gz UJPFTXYKSYJPLT-QMMMGPOBSA-N 0 0 176.212 0.949 10 0 ACAERN CCOC(=O)C[C@H](OC)OCC 216716612 344399162 /nfs/dbraw/zinc/39/91/62/344399162.db2.gz UJPFTXYKSYJPLT-MRVPVSSYSA-N 0 0 176.212 0.949 10 0 ACAERN COC(=O)C(=O)[C@H](N)c1ccccc1 216784298 344399354 /nfs/dbraw/zinc/39/93/54/344399354.db2.gz WMQDABSKVZNXPE-MRVPVSSYSA-N 0 0 193.202 0.429 10 0 ACAERN C[C@H](O)CC[N@@H+]1CCO[C@@H](C)C1 216885699 344399602 /nfs/dbraw/zinc/39/96/02/344399602.db2.gz CRMHQHLKOZSCJY-IUCAKERBSA-N 0 0 173.256 0.478 10 0 ACAERN CN(C)S(=O)(=O)c1cscn1 216855808 344399644 /nfs/dbraw/zinc/39/96/44/344399644.db2.gz SGIUMEKLDFYYOE-UHFFFAOYSA-N 0 0 192.265 0.393 10 0 ACAERN CN(C)/C=C1\CCN(C)C1=O 216894504 344399859 /nfs/dbraw/zinc/39/98/59/344399859.db2.gz PVANUOBOVGWKSR-VOTSOKGWSA-N 0 0 154.213 0.294 10 0 ACAERN CNC(=O)Nc1cnc(C)n1C 217014395 344400176 /nfs/dbraw/zinc/40/01/76/344400176.db2.gz SRBMTSGWPVJWNO-UHFFFAOYSA-N 0 0 168.200 0.480 10 0 ACAERN O=C1NCC[C@H]1Oc1ccc(O)cc1 217044070 344400192 /nfs/dbraw/zinc/40/01/92/344400192.db2.gz SFUAWDLMZYXPTN-SECBINFHSA-N 0 0 193.202 0.660 10 0 ACAERN COC(=O)CC/C=C\CCO 217050450 344400274 /nfs/dbraw/zinc/40/02/74/344400274.db2.gz CUXKBYZDVYXQNY-IHWYPQMZSA-N 0 0 158.197 0.878 10 0 ACAERN Cn1cncc1[C@@H](O)c1ccccn1 217067706 344400362 /nfs/dbraw/zinc/40/03/62/344400362.db2.gz ZAGKNNVATMNKSU-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cn1cncc1[C@H](O)c1ccccn1 217067671 344400486 /nfs/dbraw/zinc/40/04/86/344400486.db2.gz ZAGKNNVATMNKSU-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN O=C(NCCCO)Nc1ccco1 217271913 344400788 /nfs/dbraw/zinc/40/07/88/344400788.db2.gz BSMVDTIXXMQPGE-UHFFFAOYSA-N 0 0 184.195 0.784 10 0 ACAERN CN(CCO)C(=O)Nc1ccco1 217271975 344400884 /nfs/dbraw/zinc/40/08/84/344400884.db2.gz BMBCGSFFMUDAOM-UHFFFAOYSA-N 0 0 184.195 0.736 10 0 ACAERN CC(=O)N[C@H]1CC[C@@H](O)C1 217113044 344400901 /nfs/dbraw/zinc/40/09/01/344400901.db2.gz SKXSYUMIEFTBRD-NKWVEPMBSA-N 0 0 143.186 0.036 10 0 ACAERN CONC[C@H](O)C(C)C 217390302 344401299 /nfs/dbraw/zinc/40/12/99/344401299.db2.gz WCVKISBTXVFFBW-LURJTMIESA-N 0 0 133.191 0.154 10 0 ACAERN CONC[C@@H](O)C(C)C 217390221 344401369 /nfs/dbraw/zinc/40/13/69/344401369.db2.gz WCVKISBTXVFFBW-ZCFIWIBFSA-N 0 0 133.191 0.154 10 0 ACAERN CCn1nc(N2CCCC2)nc1C=O 217368779 344401374 /nfs/dbraw/zinc/40/13/74/344401374.db2.gz SUMRNOMOZIYWBR-UHFFFAOYSA-N 0 0 194.238 0.711 10 0 ACAERN CCNC(=O)c1cncc(Cl)n1 217482110 344401617 /nfs/dbraw/zinc/40/16/17/344401617.db2.gz HPJBONATKJNMQN-UHFFFAOYSA-N 0 0 185.614 0.880 10 0 ACAERN C/C=C\CN1CC(C)(O)C1 217466908 344401629 /nfs/dbraw/zinc/40/16/29/344401629.db2.gz FCELXZNJTVRBHF-ARJAWSKDSA-N 0 0 141.214 0.629 10 0 ACAERN CC1(O)CN(C/C=C\Cl)C1 217460521 344401897 /nfs/dbraw/zinc/40/18/97/344401897.db2.gz CGGWDAPEUKGBJK-IHWYPQMZSA-N 0 0 161.632 0.806 10 0 ACAERN Cn1nc(NCC2CC2)nc1C=O 217487539 344402297 /nfs/dbraw/zinc/40/22/97/344402297.db2.gz SGPBCWFOUYWQAG-UHFFFAOYSA-N 0 0 180.211 0.450 10 0 ACAERN CC(=O)CCc1cn(C)cn1 217516261 344402524 /nfs/dbraw/zinc/40/25/24/344402524.db2.gz YZGJNGDOENKDRJ-UHFFFAOYSA-N 0 0 152.197 0.942 10 0 ACAERN C[C@@H](CN1CCC[C@@H]([NH3+])C1)C(=O)[O-] 217515972 344402586 /nfs/dbraw/zinc/40/25/86/344402586.db2.gz YPOFHBLEHUSTIA-JGVFFNPUSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@H](CN1CCC[C@@H]([NH3+])C1)C(=O)[O-] 217516066 344402613 /nfs/dbraw/zinc/40/26/13/344402613.db2.gz YPOFHBLEHUSTIA-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN C/C=C\C(=O)NC1CC(O)C1 217546934 344402886 /nfs/dbraw/zinc/40/28/86/344402886.db2.gz RLDMTOUMRJFSFU-IHWYPQMZSA-N 0 0 155.197 0.202 10 0 ACAERN NN1C(=O)C2=C(CCCC2)C1=O 217536400 344402925 /nfs/dbraw/zinc/40/29/25/344402925.db2.gz CKGOWAMROJMXFI-UHFFFAOYSA-N 0 0 166.180 0.100 10 0 ACAERN Cn1c(Cl)c(C#N)ccc1=O 217533512 344403074 /nfs/dbraw/zinc/40/30/74/344403074.db2.gz PUSCHBDMDUAVIP-UHFFFAOYSA-N 0 0 168.583 0.910 10 0 ACAERN COC(=O)CN1CC[C@@H](F)C1 217532973 344403115 /nfs/dbraw/zinc/40/31/15/344403115.db2.gz DYGYQTFMGNQXBL-ZCFIWIBFSA-N 0 0 161.176 0.203 10 0 ACAERN C/C=C/C=C\C(=O)NC1CC(O)C1 217531603 344403169 /nfs/dbraw/zinc/40/31/69/344403169.db2.gz GRQKRQAZJUMYNS-IAROGAJJSA-N 0 0 181.235 0.758 10 0 ACAERN C[S@](=O)NC1CCC(=O)CC1 217583749 344403542 /nfs/dbraw/zinc/40/35/42/344403542.db2.gz PCPNPWKQWRHFTF-NSHDSACASA-N 0 0 175.253 0.381 10 0 ACAERN C[S@@](=O)NC1CCC(=O)CC1 217583676 344403546 /nfs/dbraw/zinc/40/35/46/344403546.db2.gz PCPNPWKQWRHFTF-LLVKDONJSA-N 0 0 175.253 0.381 10 0 ACAERN CC1([C@H]2C[C@H](O)CCO2)COC1 217575247 344403574 /nfs/dbraw/zinc/40/35/74/344403574.db2.gz XFAQLXIPTJIBOJ-HTQZYQBOSA-N 0 0 172.224 0.563 10 0 ACAERN CC1([C@@H]2C[C@H](O)CCO2)COC1 217575166 344403580 /nfs/dbraw/zinc/40/35/80/344403580.db2.gz XFAQLXIPTJIBOJ-SFYZADRCSA-N 0 0 172.224 0.563 10 0 ACAERN CCCN(C)c1ncnc(N)n1 217612942 344403797 /nfs/dbraw/zinc/40/37/97/344403797.db2.gz YLCDMMPXDFPUQM-UHFFFAOYSA-N 0 0 167.216 0.300 10 0 ACAERN COC(=O)Cc1ccc(O)cn1 217648738 344404213 /nfs/dbraw/zinc/40/42/13/344404213.db2.gz XNLAMZJZCZRMNM-UHFFFAOYSA-N 0 0 167.164 0.503 10 0 ACAERN O=C(NC1CCC(O)CC1)C(F)F 217630802 344404237 /nfs/dbraw/zinc/40/42/37/344404237.db2.gz OJBGAYRTJQDXCO-UHFFFAOYSA-N 0 0 193.193 0.671 10 0 ACAERN COC(=O)Cc1ncccc1N 217649515 344404248 /nfs/dbraw/zinc/40/42/48/344404248.db2.gz FBHFMBUCWVINTC-UHFFFAOYSA-N 0 0 166.180 0.379 10 0 ACAERN COC(=O)Cc1ncccc1N(C)C 217649747 344404287 /nfs/dbraw/zinc/40/42/87/344404287.db2.gz QGNULBBSPMJDEX-UHFFFAOYSA-N 0 0 194.234 0.863 10 0 ACAERN COC(=O)Cc1cc(C)c(N)cn1 217638645 344404382 /nfs/dbraw/zinc/40/43/82/344404382.db2.gz XFPUWWIPDXLSDI-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN COC(=O)CCc1cc(N)nn1C 217662058 344404580 /nfs/dbraw/zinc/40/45/80/344404580.db2.gz CFJWVFKIHXOFIK-UHFFFAOYSA-N 0 0 183.211 0.108 10 0 ACAERN CNC(=O)[C@H]1CC(F)(F)CN1C 217731783 344405604 /nfs/dbraw/zinc/40/56/04/344405604.db2.gz XRJCVUPMXBUTLL-RXMQYKEDSA-N 0 0 178.182 0.072 10 0 ACAERN CCOc1nnc(Cl)nn1 217778250 344405977 /nfs/dbraw/zinc/40/59/77/344405977.db2.gz HHWJDHVHMUGFCP-UHFFFAOYSA-N 0 0 160.564 0.319 10 0 ACAERN CN1CCO[C@H]([C@@H](O)C2CCCC2)C1 217834701 344406527 /nfs/dbraw/zinc/40/65/27/344406527.db2.gz ZPIVTGOCYLBHAU-QWRGUYRKSA-N 0 0 199.294 0.868 10 0 ACAERN CC(C)=CCN1C(=O)CNC1=O 217835588 344406575 /nfs/dbraw/zinc/40/65/75/344406575.db2.gz DQANWTORPRDJRG-UHFFFAOYSA-N 0 0 168.196 0.504 10 0 ACAERN Cc1c(CO)cc2c(N)ncnn12 217847844 344406658 /nfs/dbraw/zinc/40/66/58/344406658.db2.gz BCRJVESJYFEOPS-UHFFFAOYSA-N 0 0 178.195 0.112 10 0 ACAERN CN(C=O)CC(=O)OC(C)(C)C 217800733 344406663 /nfs/dbraw/zinc/40/66/63/344406663.db2.gz AZQATHXXGBVAII-UHFFFAOYSA-N 0 0 173.212 0.416 10 0 ACAERN CN1CCO[C@@H]([C@@H](O)C2CCCC2)C1 217834608 344406674 /nfs/dbraw/zinc/40/66/74/344406674.db2.gz ZPIVTGOCYLBHAU-MNOVXSKESA-N 0 0 199.294 0.868 10 0 ACAERN CN1CCO[C@H]([C@@H](O)c2ccco2)C1 217856159 344407011 /nfs/dbraw/zinc/40/70/11/344407011.db2.gz IXTSYHSYVIIIJQ-UWVGGRQHSA-N 0 0 197.234 0.644 10 0 ACAERN CN1CCO[C@H]([C@@H](O)c2ccoc2)C1 217855214 344407068 /nfs/dbraw/zinc/40/70/68/344407068.db2.gz DTFRXYCAZJVPAM-UWVGGRQHSA-N 0 0 197.234 0.644 10 0 ACAERN CCOC(=O)C[C@H](O)C(C)(F)F 217856255 344407096 /nfs/dbraw/zinc/40/70/96/344407096.db2.gz RWXMLZJUHLKNHX-YFKPBYRVSA-N 0 0 182.166 0.956 10 0 ACAERN CC(C)(O)COc1cn[nH]c1 217862326 344407126 /nfs/dbraw/zinc/40/71/26/344407126.db2.gz XKFNJSSPJXXUMK-UHFFFAOYSA-N 0 0 156.185 0.559 10 0 ACAERN CN1CCO[C@@H]([C@@H](O)c2ccoc2)C1 217855121 344407143 /nfs/dbraw/zinc/40/71/43/344407143.db2.gz DTFRXYCAZJVPAM-ZJUUUORDSA-N 0 0 197.234 0.644 10 0 ACAERN O=C1C/C(=C2/CCCOC2)C(=O)N1 217931983 344407933 /nfs/dbraw/zinc/40/79/33/344407933.db2.gz POPVMTKIGVYARN-VOTSOKGWSA-N 0 0 181.191 0.140 10 0 ACAERN CC/C(C)=C1\CC(=O)NC1=O 217935029 344407996 /nfs/dbraw/zinc/40/79/96/344407996.db2.gz FJQNNKPPSAPLTP-AATRIKPKSA-N 0 0 153.181 0.759 10 0 ACAERN CN1CCO[C@H]([C@@H](N)c2ccco2)C1 217887595 344407999 /nfs/dbraw/zinc/40/79/99/344407999.db2.gz PDHLHZXQGGCUEK-UWVGGRQHSA-N 0 0 196.250 0.610 10 0 ACAERN Nc1ccc(F)c2c1C[C@H](O)C2 217925238 344408005 /nfs/dbraw/zinc/40/80/05/344408005.db2.gz WFNPSJGZTAIMPL-RXMQYKEDSA-N 0 0 167.183 0.867 10 0 ACAERN Nc1ccc(F)c2c1C[C@@H](O)C2 217925074 344408007 /nfs/dbraw/zinc/40/80/07/344408007.db2.gz WFNPSJGZTAIMPL-YFKPBYRVSA-N 0 0 167.183 0.867 10 0 ACAERN C/C(=C1/CC(=O)NC1=O)C1CC1 217979004 344408260 /nfs/dbraw/zinc/40/82/60/344408260.db2.gz TXLTUQBCTKVNHZ-FNORWQNLSA-N 0 0 165.192 0.759 10 0 ACAERN COc1ccc2c(c1N)C(=O)NCC2 217955231 344408278 /nfs/dbraw/zinc/40/82/78/344408278.db2.gz VXPXCGPVGJSNGO-UHFFFAOYSA-N 0 0 192.218 0.563 10 0 ACAERN O=C1C/C(=C2/CCCSC2)C(=O)N1 217957015 344408342 /nfs/dbraw/zinc/40/83/42/344408342.db2.gz QSQUJXDWEWYTNO-VOTSOKGWSA-N 0 0 197.259 0.857 10 0 ACAERN COc1nc(N)ccc1C 217978689 344408394 /nfs/dbraw/zinc/40/83/94/344408394.db2.gz PBUWWHSNKXHGTD-UHFFFAOYSA-N 0 0 138.170 0.981 10 0 ACAERN O=C1C/C(=C\C2CC2)C(=O)N1 217951088 344408411 /nfs/dbraw/zinc/40/84/11/344408411.db2.gz QYFPQHXWAIRIMA-ZZXKWVIFSA-N 0 0 151.165 0.369 10 0 ACAERN Nc1c(F)ccc2c1C[C@@H](O)C2 217953074 344408454 /nfs/dbraw/zinc/40/84/54/344408454.db2.gz UWLHWQWMHFBCEI-LURJTMIESA-N 0 0 167.183 0.867 10 0 ACAERN O=C1C/C(=C\[C@@H]2CCCOC2)C(=O)N1 217968953 344408458 /nfs/dbraw/zinc/40/84/58/344408458.db2.gz RETRVGTZXOOKEB-PUSOHNNWSA-N 0 0 195.218 0.386 10 0 ACAERN CCOC(=O)C[C@@H](S)C(C)=O 217994024 344408868 /nfs/dbraw/zinc/40/88/68/344408868.db2.gz PXWUBEWKVIJPJX-ZCFIWIBFSA-N 0 0 176.237 0.827 10 0 ACAERN Nc1nccnc1NCC(F)F 218061641 344409355 /nfs/dbraw/zinc/40/93/55/344409355.db2.gz GQNQUEQSWCGYFS-UHFFFAOYSA-N 0 0 174.154 0.736 10 0 ACAERN O=C1NCC[C@H]1Oc1ccccc1 218031592 344409366 /nfs/dbraw/zinc/40/93/66/344409366.db2.gz GGEVLDKXHPJKKH-SECBINFHSA-N 0 0 177.203 0.954 10 0 ACAERN CC(=O)C[C@@H](C)[N@@H+]1CCN(C)[C@@H](C)C1 218143957 344409574 /nfs/dbraw/zinc/40/95/74/344409574.db2.gz SGOVQLUVTHNDII-ZJUUUORDSA-N 0 0 198.310 0.990 10 0 ACAERN CCOC(=O)CCl 218051794 344409452 /nfs/dbraw/zinc/40/94/52/344409452.db2.gz ZVVDMWQIDFJVLO-UHFFFAOYSA-N 0 0 121.543 0.950 10 0 ACAERN O=C1NCC[C@@H]1Oc1ccccc1 218031679 344409472 /nfs/dbraw/zinc/40/94/72/344409472.db2.gz GGEVLDKXHPJKKH-VIFPVBQESA-N 0 0 177.203 0.954 10 0 ACAERN CC(=O)C[C@H](C)[N@@H+]1CC[C@@H](O)C1 218142624 344409745 /nfs/dbraw/zinc/40/97/45/344409745.db2.gz SINGNDFDZUVQEM-IONNQARKSA-N 0 0 171.240 0.421 10 0 ACAERN CC(=O)C[C@@H](C)[N@@H+]1CC[C@@H](O)C1 218142546 344409829 /nfs/dbraw/zinc/40/98/29/344409829.db2.gz SINGNDFDZUVQEM-VXNVDRBHSA-N 0 0 171.240 0.421 10 0 ACAERN Cc1ccc(O[C@H](C)C(N)=O)cc1N 218171212 344410119 /nfs/dbraw/zinc/41/01/19/344410119.db2.gz PNWDAGFDEMXCQL-SSDOTTSWSA-N 0 0 194.234 0.830 10 0 ACAERN O=C(NC1(CO)CC1)c1cncs1 218164704 344410192 /nfs/dbraw/zinc/41/01/92/344410192.db2.gz VAOOLXHIPUZVGF-UHFFFAOYSA-N 0 0 198.247 0.398 10 0 ACAERN Cc1ccc(O[C@@H](C)C(N)=O)cc1N 218171137 344410205 /nfs/dbraw/zinc/41/02/05/344410205.db2.gz PNWDAGFDEMXCQL-ZETCQYMHSA-N 0 0 194.234 0.830 10 0 ACAERN Cn1c(Cl)c(C(N)=O)ccc1=O 218170376 344410290 /nfs/dbraw/zinc/41/02/90/344410290.db2.gz GLUZYKKZGXTASX-UHFFFAOYSA-N 0 0 186.598 0.138 10 0 ACAERN CC1(C)C[C@@H]1C(=O)NC1(CO)CC1 218163958 344410316 /nfs/dbraw/zinc/41/03/16/344410316.db2.gz PDYGFRNAYQNMKS-SSDOTTSWSA-N 0 0 183.251 0.674 10 0 ACAERN CNC(=O)c1ccc(C=O)cc1F 218174825 344410358 /nfs/dbraw/zinc/41/03/58/344410358.db2.gz GOPHSWAIXOWOHM-UHFFFAOYSA-N 0 0 181.166 0.998 10 0 ACAERN COC(=O)[C@@H]1CCc2c1ccc[n+]2[O-] 218211009 344410515 /nfs/dbraw/zinc/41/05/15/344410515.db2.gz AJOYQYIOXDMKSR-MRVPVSSYSA-N 0 0 193.202 0.523 10 0 ACAERN COC(=O)[C@H]1CCc2c1ccc[n+]2[O-] 218211112 344410653 /nfs/dbraw/zinc/41/06/53/344410653.db2.gz AJOYQYIOXDMKSR-QMMMGPOBSA-N 0 0 193.202 0.523 10 0 ACAERN Cc1nn(CO)c(C)c1C 218295030 344411145 /nfs/dbraw/zinc/41/11/45/344411145.db2.gz TYMKCCAEZDSPDT-UHFFFAOYSA-N 0 0 140.186 0.758 10 0 ACAERN CCNC(=O)OCCCC(=O)OC 218363491 344411753 /nfs/dbraw/zinc/41/17/53/344411753.db2.gz FQANRINDNMZMSM-UHFFFAOYSA-N 0 0 189.211 0.686 10 0 ACAERN CC(=O)[C@@H](C)N1CCOC[C@@H]1C 218371493 344411997 /nfs/dbraw/zinc/41/19/97/344411997.db2.gz ZNERLBOBUYSAJF-JGVFFNPUSA-N 0 0 171.240 0.685 10 0 ACAERN CC(=O)C(=O)Nc1ccncc1 218428628 344412343 /nfs/dbraw/zinc/41/23/43/344412343.db2.gz AZVZFFULFZRQCT-UHFFFAOYSA-N 0 0 164.164 0.609 10 0 ACAERN CO[C@@H]1C(=O)C[C@@H](C)C(=O)[C@H]1OC 218463357 344412594 /nfs/dbraw/zinc/41/25/94/344412594.db2.gz HNVAHTYHVWJJAA-JISRMSBWSA-N 0 0 186.207 0.194 10 0 ACAERN CO[C@@H]1C(=O)C[C@H](C)C(=O)[C@H]1OC 218463438 344412832 /nfs/dbraw/zinc/41/28/32/344412832.db2.gz HNVAHTYHVWJJAA-LQQYEPNUSA-N 0 0 186.207 0.194 10 0 ACAERN NC(=O)C1=CCCSC1 218485892 344412862 /nfs/dbraw/zinc/41/28/62/344412862.db2.gz QFLOWICRYXBTBX-UHFFFAOYSA-N 0 0 143.211 0.535 10 0 ACAERN OC1CN(c2cnc(Cl)cn2)C1 218497609 344413182 /nfs/dbraw/zinc/41/31/82/344413182.db2.gz BBLFFWHGKFJYSL-UHFFFAOYSA-N 0 0 185.614 0.311 10 0 ACAERN C[C@H]1CCC[C@@H](C)N1N[C@H](C)C(N)=O 218529349 344413362 /nfs/dbraw/zinc/41/33/62/344413362.db2.gz QDHHGZGXJHWYQY-HRDYMLBCSA-N 0 0 199.298 0.628 10 0 ACAERN C[C@@H](O)[C@H](O)c1ccc[nH]1 218553717 344413454 /nfs/dbraw/zinc/41/34/54/344413454.db2.gz GYVVIGRHBRKJKL-VDTYLAMSSA-N 0 0 141.170 0.429 10 0 ACAERN C[C@H](O)[C@@H](O)c1ccc[nH]1 218553796 344413477 /nfs/dbraw/zinc/41/34/77/344413477.db2.gz GYVVIGRHBRKJKL-CAHLUQPWSA-N 0 0 141.170 0.429 10 0 ACAERN C[C@@H](O)[C@@H](O)c1ccc[nH]1 218553865 344413519 /nfs/dbraw/zinc/41/35/19/344413519.db2.gz GYVVIGRHBRKJKL-IYSWYEEDSA-N 0 0 141.170 0.429 10 0 ACAERN C[C@H](O)[C@H](O)c1ccc[nH]1 218553640 344413638 /nfs/dbraw/zinc/41/36/38/344413638.db2.gz GYVVIGRHBRKJKL-FSPLSTOPSA-N 0 0 141.170 0.429 10 0 ACAERN CCCCCCC(=O)N[C@H]1CNC1=O 218575776 344413712 /nfs/dbraw/zinc/41/37/12/344413712.db2.gz NTTNLZYNFBXJJG-QMMMGPOBSA-N 0 0 198.266 0.571 10 0 ACAERN CNC(=O)[C@@H](C)c1ccccn1 218613470 344413867 /nfs/dbraw/zinc/41/38/67/344413867.db2.gz CFPIOPOUOHQHDO-ZETCQYMHSA-N 0 0 164.208 0.931 10 0 ACAERN Cc1ncc(C)n2nc(C=O)nc12 218591197 344414001 /nfs/dbraw/zinc/41/40/01/344414001.db2.gz WTHOAFOIMLIKPW-UHFFFAOYSA-N 0 0 176.179 0.554 10 0 ACAERN CONC(=O)/C=C\c1ccnn1C 218617493 344414042 /nfs/dbraw/zinc/41/40/42/344414042.db2.gz PSUYABOEFWXVAO-ARJAWSKDSA-N 0 0 181.195 0.111 10 0 ACAERN C[NH2+]CCOc1cccc(C(=O)[O-])c1 218593753 344414129 /nfs/dbraw/zinc/41/41/29/344414129.db2.gz XIKZOEKYGJUXLY-UHFFFAOYSA-N 0 0 195.218 0.983 10 0 ACAERN CNC(=O)[C@H](C)c1ccccn1 218613544 344414151 /nfs/dbraw/zinc/41/41/51/344414151.db2.gz CFPIOPOUOHQHDO-SSDOTTSWSA-N 0 0 164.208 0.931 10 0 ACAERN CC(C)(O)COCc1cccc(N)n1 218618961 344414373 /nfs/dbraw/zinc/41/43/73/344414373.db2.gz IWWBLUSBDUTMBH-UHFFFAOYSA-N 0 0 196.250 0.951 10 0 ACAERN O=C([O-])c1cccnc1N1CCC1 218646927 344414519 /nfs/dbraw/zinc/41/45/19/344414519.db2.gz YUYFGEJDBVPMNK-UHFFFAOYSA-N 0 0 178.191 0.990 10 0 ACAERN CN1CCN(CC(C)(C)C)CC1=O 218662204 344414965 /nfs/dbraw/zinc/41/49/65/344414965.db2.gz MTCXLZYZFMBZRZ-UHFFFAOYSA-N 0 0 184.283 0.807 10 0 ACAERN C[C@H](O)C[C@H](C)[N@@H+]1CCOC[C@@H]1C 218709834 344415149 /nfs/dbraw/zinc/41/51/49/344415149.db2.gz XSKSDGFQIFNEIR-GUBZILKMSA-N 0 0 187.283 0.867 10 0 ACAERN C[C@H](O)C[C@@H](C)[N@@H+]1CCO[C@@H](C)C1 218708882 344415158 /nfs/dbraw/zinc/41/51/58/344415158.db2.gz YNQGZJRMONOHHE-UTLUCORTSA-N 0 0 187.283 0.867 10 0 ACAERN C[C@H](O)C[C@H](C)[N@@H+]1CCO[C@@H](C)C1 218708936 344415289 /nfs/dbraw/zinc/41/52/89/344415289.db2.gz YNQGZJRMONOHHE-GUBZILKMSA-N 0 0 187.283 0.867 10 0 ACAERN C=CC(=O)N[C@@H](C)[C@H](C)O 218735400 344415633 /nfs/dbraw/zinc/41/56/33/344415633.db2.gz ZFMGRCSVDVNVHT-WDSKDSINSA-N 0 0 143.186 0.058 10 0 ACAERN C=CC(=O)N[C@@H](C)[C@@H](C)O 218735259 344415677 /nfs/dbraw/zinc/41/56/77/344415677.db2.gz ZFMGRCSVDVNVHT-NTSWFWBYSA-N 0 0 143.186 0.058 10 0 ACAERN C=CC(=O)N[C@H](C)[C@@H](C)O 218735336 344415804 /nfs/dbraw/zinc/41/58/04/344415804.db2.gz ZFMGRCSVDVNVHT-PHDIDXHHSA-N 0 0 143.186 0.058 10 0 ACAERN Cn1ccc(-c2nncn2C)n1 218793258 344416215 /nfs/dbraw/zinc/41/62/15/344416215.db2.gz KMJBOPWJUHPGTH-UHFFFAOYSA-N 0 0 163.184 0.216 10 0 ACAERN Cn1cnc(CNc2ncns2)n1 218880854 344417804 /nfs/dbraw/zinc/41/78/04/344417804.db2.gz FHVXEDMSHGKHHY-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN Cn1cnc(CNc2cccnn2)n1 218894458 344417890 /nfs/dbraw/zinc/41/78/90/344417890.db2.gz VAAHUGKZMBUWTL-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN CCCC(=O)NCc1noc(C)n1 218893219 344417907 /nfs/dbraw/zinc/41/79/07/344417907.db2.gz OAUUDKMWMMXJPL-UHFFFAOYSA-N 0 0 183.211 0.794 10 0 ACAERN Cc1nc(CNC(=O)C(C)C)no1 218893427 344417923 /nfs/dbraw/zinc/41/79/23/344417923.db2.gz XXNUWLFAMSXZFW-UHFFFAOYSA-N 0 0 183.211 0.650 10 0 ACAERN CC(=O)NCCc1noc(C)n1 218893935 344417941 /nfs/dbraw/zinc/41/79/41/344417941.db2.gz RQKLHEJCNUUDTI-UHFFFAOYSA-N 0 0 169.184 0.057 10 0 ACAERN Cc1nc(CNC(=O)C2CC2)no1 218892992 344418067 /nfs/dbraw/zinc/41/80/67/344418067.db2.gz AEZKPNFMSNKMEQ-UHFFFAOYSA-N 0 0 181.195 0.404 10 0 ACAERN CCC(=O)NCc1noc(C)n1 218893114 344418084 /nfs/dbraw/zinc/41/80/84/344418084.db2.gz JAQFLHINAVTGHL-UHFFFAOYSA-N 0 0 169.184 0.404 10 0 ACAERN CON(C)C(=O)c1ncc(N)s1 218886584 344418093 /nfs/dbraw/zinc/41/80/93/344418093.db2.gz VXDVTGKBXDMNSD-UHFFFAOYSA-N 0 0 187.224 0.359 10 0 ACAERN C[C@H]1CCC[N@@H+]1C[C@@](C)(N)C(=O)[O-] 218936669 344418456 /nfs/dbraw/zinc/41/84/56/344418456.db2.gz VKVGQEMUAPMWDD-IONNQARKSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@@H]1CCC[N@@H+]1C[C@@](C)(N)C(=O)[O-] 218936601 344418487 /nfs/dbraw/zinc/41/84/87/344418487.db2.gz VKVGQEMUAPMWDD-VXNVDRBHSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@H](O)CNC(=O)[C@@H]1CC1(C)C 218966491 344418634 /nfs/dbraw/zinc/41/86/34/344418634.db2.gz MZXLHRAUBBYYPI-BQBZGAKWSA-N 0 0 171.240 0.530 10 0 ACAERN CCOC1CC(NC(C)=O)C1 219007886 344419208 /nfs/dbraw/zinc/41/92/08/344419208.db2.gz KQNNYYAGQMLULG-UHFFFAOYSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)(C)C1CN(S(N)(=O)=O)C1 219048697 344419433 /nfs/dbraw/zinc/41/94/33/344419433.db2.gz YWMQHDCSJSFARL-UHFFFAOYSA-N 0 0 192.284 0.168 10 0 ACAERN C[C@@H]1CC[N@H+](C[C@@](C)(N)C(=O)[O-])C1 219066126 344419644 /nfs/dbraw/zinc/41/96/44/344419644.db2.gz VOIHEIQMQQYMLB-VXNVDRBHSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@H]1CC[N@H+](C[C@@](C)(N)C(=O)[O-])C1 219066204 344419694 /nfs/dbraw/zinc/41/96/94/344419694.db2.gz VOIHEIQMQQYMLB-IONNQARKSA-N 0 0 186.255 0.130 10 0 ACAERN Nc1ccc(COCCO)c(F)c1 219093663 344419880 /nfs/dbraw/zinc/41/98/80/344419880.db2.gz OBNMGQBNHUTIBJ-UHFFFAOYSA-N 0 0 185.198 0.917 10 0 ACAERN Nc1ccc(C2(O)COC2)c(F)c1 219093332 344420038 /nfs/dbraw/zinc/42/00/38/344420038.db2.gz CBSZWISDJQGJJO-UHFFFAOYSA-N 0 0 183.182 0.626 10 0 ACAERN CC(C)NC(=O)[C@H]1CCC(=O)O1 219092326 344420042 /nfs/dbraw/zinc/42/00/42/344420042.db2.gz XXVYJWRXLHLPMU-ZCFIWIBFSA-N 0 0 171.196 0.217 10 0 ACAERN Nc1ccc(N2CC(O)C2)c(F)c1 219095442 344420052 /nfs/dbraw/zinc/42/00/52/344420052.db2.gz FOHIPYQBKIEVBG-UHFFFAOYSA-N 0 0 182.198 0.589 10 0 ACAERN C[C@@H](O)C#Cc1c(N)ncnc1Cl 219101382 344420069 /nfs/dbraw/zinc/42/00/69/344420069.db2.gz JLHHJHVOHBBHAR-RXMQYKEDSA-N 0 0 197.625 0.445 10 0 ACAERN C[C@H](O)C#Cc1c(N)ncnc1Cl 219101535 344420085 /nfs/dbraw/zinc/42/00/85/344420085.db2.gz JLHHJHVOHBBHAR-YFKPBYRVSA-N 0 0 197.625 0.445 10 0 ACAERN CC(C)NC(=O)[C@@H]1CCC(=O)O1 219092247 344420146 /nfs/dbraw/zinc/42/01/46/344420146.db2.gz XXVYJWRXLHLPMU-LURJTMIESA-N 0 0 171.196 0.217 10 0 ACAERN [NH3+][C@@H](Cc1c[nH]c(C2CC2)n1)C(=O)[O-] 219158947 344420530 /nfs/dbraw/zinc/42/05/30/344420530.db2.gz YHLXUTXHTJWXHF-ZETCQYMHSA-N 0 0 195.222 0.242 10 0 ACAERN NC(=S)NC(=O)C1CCCCC1 219189063 344420985 /nfs/dbraw/zinc/42/09/85/344420985.db2.gz QBXDTNRTUPZXCO-UHFFFAOYSA-N 0 0 186.280 0.927 10 0 ACAERN CC(C)c1nnc(CON)[nH]1 219242749 344421416 /nfs/dbraw/zinc/42/14/16/344421416.db2.gz ISHXPBUYDBAOCP-UHFFFAOYSA-N 0 0 156.189 0.318 10 0 ACAERN CC(C)(C)[N@@H+]1CCN[C@H](C(=O)[O-])C1 219261341 344421821 /nfs/dbraw/zinc/42/18/21/344421821.db2.gz WOVZLBFBDRYYJV-ZETCQYMHSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)(C)[N@@H+]1CCN[C@@H](C(=O)[O-])C1 219261392 344421923 /nfs/dbraw/zinc/42/19/23/344421923.db2.gz WOVZLBFBDRYYJV-SSDOTTSWSA-N 0 0 186.255 0.143 10 0 ACAERN CNC(=O)N1CCC(CCO)CC1 219288188 344422035 /nfs/dbraw/zinc/42/20/35/344422035.db2.gz DNTPMDNBJSMYKX-UHFFFAOYSA-N 0 0 186.255 0.420 10 0 ACAERN CCCOCC(=O)N[C@H]1C[C@@H]1C 219343278 344422380 /nfs/dbraw/zinc/42/23/80/344422380.db2.gz ZXKGYDIBWFYSCA-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN CCCOCC(=O)N[C@@H]1C[C@@H]1C 219343184 344422451 /nfs/dbraw/zinc/42/24/51/344422451.db2.gz ZXKGYDIBWFYSCA-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN NC(=O)N1CC[C@H](c2ccncc2)C1 219305105 344422472 /nfs/dbraw/zinc/42/24/72/344422472.db2.gz BXEBZDPYERCNQA-VIFPVBQESA-N 0 0 191.234 0.950 10 0 ACAERN CCCOCC(=O)N[C@@H]1C[C@H]1C 219343359 344422475 /nfs/dbraw/zinc/42/24/75/344422475.db2.gz ZXKGYDIBWFYSCA-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN O=C1CNC(=O)N1Cc1cscn1 219335019 344422611 /nfs/dbraw/zinc/42/26/11/344422611.db2.gz PCZMECYLVCHGMW-UHFFFAOYSA-N 0 0 197.219 0.195 10 0 ACAERN C[C@H]1CN(c2nccnn2)CC[C@@H]1O 219385973 344422875 /nfs/dbraw/zinc/42/28/75/344422875.db2.gz PDEXNCHRBZHYRE-YUMQZZPRSA-N 0 0 194.238 0.079 10 0 ACAERN C[C@H](O)CS[C@@H](C)[C@@H](C)O 219355110 344422923 /nfs/dbraw/zinc/42/29/23/344422923.db2.gz QSHNPSIYHBOWFN-XVMARJQXSA-N 0 0 164.270 0.870 10 0 ACAERN CCNc1ncc(C(N)=O)s1 219362533 344423019 /nfs/dbraw/zinc/42/30/19/344423019.db2.gz DCSKBBLBWAGQQD-UHFFFAOYSA-N 0 0 171.225 0.674 10 0 ACAERN C[C@H](O)CS[C@H](C)[C@@H](C)O 219355257 344423181 /nfs/dbraw/zinc/42/31/81/344423181.db2.gz QSHNPSIYHBOWFN-RRKCRQDMSA-N 0 0 164.270 0.870 10 0 ACAERN C[C@H](O)CCC(O)CC[C@H](C)O 219351177 344423184 /nfs/dbraw/zinc/42/31/84/344423184.db2.gz UERNZDHTINMQQS-YUMQZZPRSA-N 0 0 176.256 0.669 10 0 ACAERN NNCC1CCC(O)CC1 219374768 344423202 /nfs/dbraw/zinc/42/32/02/344423202.db2.gz VJLRDWKMFUDHSQ-UHFFFAOYSA-N 0 0 144.218 0.001 10 0 ACAERN C[C@@H](O)CCC(O)CC[C@@H](C)O 219351113 344423213 /nfs/dbraw/zinc/42/32/13/344423213.db2.gz UERNZDHTINMQQS-HTQZYQBOSA-N 0 0 176.256 0.669 10 0 ACAERN C[C@@H]1CN(c2nccnn2)CC[C@@H]1O 219385902 344423262 /nfs/dbraw/zinc/42/32/62/344423262.db2.gz PDEXNCHRBZHYRE-SFYZADRCSA-N 0 0 194.238 0.079 10 0 ACAERN CC(C)[C@H]1CCS(=O)(=O)N1 219393997 344423521 /nfs/dbraw/zinc/42/35/21/344423521.db2.gz LEDKUNONONIAQM-ZCFIWIBFSA-N 0 0 163.242 0.334 10 0 ACAERN ONc1ccncn1 219391821 344423533 /nfs/dbraw/zinc/42/35/33/344423533.db2.gz RTVQMLSVBBTEGJ-UHFFFAOYSA-N 0 0 111.104 0.278 10 0 ACAERN CC(C)[C@@H]1CCS(=O)(=O)N1 219393928 344423574 /nfs/dbraw/zinc/42/35/74/344423574.db2.gz LEDKUNONONIAQM-LURJTMIESA-N 0 0 163.242 0.334 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nccnc1N 219434176 344424028 /nfs/dbraw/zinc/42/40/28/344424028.db2.gz HTXWZXLMSUAFMN-PHDIDXHHSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nccnc1N 219434098 344424055 /nfs/dbraw/zinc/42/40/55/344424055.db2.gz HTXWZXLMSUAFMN-WDSKDSINSA-N 0 0 164.212 0.879 10 0 ACAERN Cc1cccc(=N)n1C 219468064 344424059 /nfs/dbraw/zinc/42/40/59/344424059.db2.gz JOTJGOWIMWFXFS-UHFFFAOYSA-N 0 0 122.171 0.813 10 0 ACAERN C[C@H]1C[C@H]1Nc1nccnc1N 219434252 344424120 /nfs/dbraw/zinc/42/41/20/344424120.db2.gz HTXWZXLMSUAFMN-NTSWFWBYSA-N 0 0 164.212 0.879 10 0 ACAERN COCCOCC(=O)N[C@H]1C[C@@H]1C 219465559 344424123 /nfs/dbraw/zinc/42/41/23/344424123.db2.gz DWVNOKSOJRCZOA-YUMQZZPRSA-N 0 0 187.239 0.174 10 0 ACAERN COCCOCC(=O)N[C@@H]1C[C@H]1C 219465626 344424141 /nfs/dbraw/zinc/42/41/41/344424141.db2.gz DWVNOKSOJRCZOA-HTQZYQBOSA-N 0 0 187.239 0.174 10 0 ACAERN COCCOCC(=O)N[C@@H]1C[C@@H]1C 219465488 344424154 /nfs/dbraw/zinc/42/41/54/344424154.db2.gz DWVNOKSOJRCZOA-JGVFFNPUSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nccnc1N 219434013 344424235 /nfs/dbraw/zinc/42/42/35/344424235.db2.gz HTXWZXLMSUAFMN-RITPCOANSA-N 0 0 164.212 0.879 10 0 ACAERN CC[C@H](C(C)C)N1C(=O)CNC1=O 219493045 344424495 /nfs/dbraw/zinc/42/44/95/344424495.db2.gz JMLMUZYJAHGRQL-SSDOTTSWSA-N 0 0 184.239 0.973 10 0 ACAERN CC(C)c1nc(N2CC[NH2+]CC2)n[nH]1 219497608 344424584 /nfs/dbraw/zinc/42/45/84/344424584.db2.gz BIODIDOHZSRKLV-UHFFFAOYSA-N 0 0 195.270 0.338 10 0 ACAERN CN1CCOC[C@H]1C(F)(F)F 219509656 344424631 /nfs/dbraw/zinc/42/46/31/344424631.db2.gz UNUJOZJVWVNTAX-YFKPBYRVSA-N 0 0 169.146 0.879 10 0 ACAERN CNC(=O)c1c[nH]c(C)cc1=O 219493872 344424640 /nfs/dbraw/zinc/42/46/40/344424640.db2.gz DCZIQKVJKZXQII-UHFFFAOYSA-N 0 0 166.180 0.043 10 0 ACAERN CN1CCOC[C@H]1C(F)F 219508515 344424641 /nfs/dbraw/zinc/42/46/41/344424641.db2.gz YWDZTVDJSOVWIW-YFKPBYRVSA-N 0 0 151.156 0.582 10 0 ACAERN Cc1ccc(CNC=O)nc1 219494083 344424662 /nfs/dbraw/zinc/42/46/62/344424662.db2.gz DURJCWSGYYHTEQ-UHFFFAOYSA-N 0 0 150.181 0.636 10 0 ACAERN O=CC(=O)C1CCC1 219545959 344425123 /nfs/dbraw/zinc/42/51/23/344425123.db2.gz LTXWGDSZOLCSAY-UHFFFAOYSA-N 0 0 112.128 0.555 10 0 ACAERN CNC(=O)Nc1ccncc1F 219528646 344425137 /nfs/dbraw/zinc/42/51/37/344425137.db2.gz HWILEFRGNZSCCI-UHFFFAOYSA-N 0 0 169.159 0.972 10 0 ACAERN COC(=O)Cc1cc(OC)ccn1 219521113 344425156 /nfs/dbraw/zinc/42/51/56/344425156.db2.gz QUFHQILFHCCMMA-UHFFFAOYSA-N 0 0 181.191 0.806 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCCC(F)(F)C1 219523772 344425176 /nfs/dbraw/zinc/42/51/76/344425176.db2.gz ZRMKDSUKQKSKSN-LURJTMIESA-N 0 0 179.166 0.978 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCCC(F)(F)C1 219523701 344425188 /nfs/dbraw/zinc/42/51/88/344425188.db2.gz ZRMKDSUKQKSKSN-ZCFIWIBFSA-N 0 0 179.166 0.978 10 0 ACAERN O=c1[nH]ncn1-c1ccc(O)cc1 219567689 344425443 /nfs/dbraw/zinc/42/54/43/344425443.db2.gz JGDWMZPECGHVIF-UHFFFAOYSA-N 0 0 177.163 0.266 10 0 ACAERN CC(=O)C(=O)N[C@@H]1C[C@H]1C 219593700 344425584 /nfs/dbraw/zinc/42/55/84/344425584.db2.gz USGOTGWAELWLJI-INEUFUBQSA-N 0 0 141.170 0.100 10 0 ACAERN CC(=O)C(=O)N[C@H]1C[C@H]1C 219593559 344425679 /nfs/dbraw/zinc/42/56/79/344425679.db2.gz USGOTGWAELWLJI-XINAWCOVSA-N 0 0 141.170 0.100 10 0 ACAERN CC(=O)C(=O)N[C@@H]1C[C@@H]1C 219593770 344425699 /nfs/dbraw/zinc/42/56/99/344425699.db2.gz USGOTGWAELWLJI-UJURSFKZSA-N 0 0 141.170 0.100 10 0 ACAERN CC(=O)C(=O)N[C@H]1C[C@@H]1C 219593632 344425800 /nfs/dbraw/zinc/42/58/00/344425800.db2.gz USGOTGWAELWLJI-NJGYIYPDSA-N 0 0 141.170 0.100 10 0 ACAERN CCSC[C@H](C)NC=O 219623586 344426102 /nfs/dbraw/zinc/42/61/02/344426102.db2.gz BTDQONOIEYCYEI-LURJTMIESA-N 0 0 147.243 0.874 10 0 ACAERN CCSC[C@@H](C)NC=O 219623502 344426390 /nfs/dbraw/zinc/42/63/90/344426390.db2.gz BTDQONOIEYCYEI-ZCFIWIBFSA-N 0 0 147.243 0.874 10 0 ACAERN COC(=O)NCC1CCC(O)CC1 219763549 344427424 /nfs/dbraw/zinc/42/74/24/344427424.db2.gz WMSSGIUFGLZXMS-UHFFFAOYSA-N 0 0 187.239 0.894 10 0 ACAERN C[C@@H](O)CCN(C)C#N 219760291 344427461 /nfs/dbraw/zinc/42/74/61/344427461.db2.gz KVCCNNBTQWPKKX-ZCFIWIBFSA-N 0 0 128.175 0.170 10 0 ACAERN C[C@H](O)CCN(C)C#N 219760368 344427514 /nfs/dbraw/zinc/42/75/14/344427514.db2.gz KVCCNNBTQWPKKX-LURJTMIESA-N 0 0 128.175 0.170 10 0 ACAERN CCCNC(=O)[C@@H](F)C(C)=O 219762185 344427634 /nfs/dbraw/zinc/42/76/34/344427634.db2.gz KDNYGKLOSIPSRS-LURJTMIESA-N 0 0 161.176 0.440 10 0 ACAERN CCCNC(=O)[C@H](F)C(C)=O 219762118 344427705 /nfs/dbraw/zinc/42/77/05/344427705.db2.gz KDNYGKLOSIPSRS-ZCFIWIBFSA-N 0 0 161.176 0.440 10 0 ACAERN Cc1cnc(-c2nsc(N)n2)cn1 219749207 344427786 /nfs/dbraw/zinc/42/77/86/344427786.db2.gz MNTHXMBMDKDBSH-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN C=Cc1ccnc(N)n1 219782615 344428274 /nfs/dbraw/zinc/42/82/74/344428274.db2.gz RBYIJECMKTUMLV-UHFFFAOYSA-N 0 0 121.143 0.702 10 0 ACAERN COc1cc2[nH]c(=O)oc2cc1C=O 219787666 344428279 /nfs/dbraw/zinc/42/82/79/344428279.db2.gz JEUCZNDLBJVBRR-UHFFFAOYSA-N 0 0 193.158 0.942 10 0 ACAERN CC(C)Sc1n[nH]c(=O)n1C 219809530 344428285 /nfs/dbraw/zinc/42/82/85/344428285.db2.gz LTADNKCYPQFPPR-UHFFFAOYSA-N 0 0 173.241 0.609 10 0 ACAERN C[C@@H]1C(=O)N(C[C@H]2CO2)C(=O)[C@@H]1C 219873211 344428694 /nfs/dbraw/zinc/42/86/94/344428694.db2.gz PVXIJYUVZSFHBW-XVMARJQXSA-N 0 0 183.207 0.026 10 0 ACAERN C[C@H]1C(=O)N(C[C@H]2CO2)C(=O)[C@@H]1C 219873248 344428829 /nfs/dbraw/zinc/42/88/29/344428829.db2.gz PVXIJYUVZSFHBW-QYNIQEEDSA-N 0 0 183.207 0.026 10 0 ACAERN CNC(=O)c1ccc(NN)cc1F 219860374 344428927 /nfs/dbraw/zinc/42/89/27/344428927.db2.gz ILQMZFWBJLZSQE-UHFFFAOYSA-N 0 0 183.186 0.471 10 0 ACAERN C[C@H]1CC[C@@H](C)[N@@H+]1[C@H](C)C(=O)[N-]C#N 219946538 344429413 /nfs/dbraw/zinc/42/94/13/344429413.db2.gz WYQJDUXAWAUKOX-HRDYMLBCSA-N 0 0 195.266 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/nfs/dbraw/zinc/42/98/67/344429867.db2.gz RGVRMHOSCFWBDN-SSDOTTSWSA-N 0 0 182.223 0.475 10 0 ACAERN COC(=O)N1CC[C@@H]2CCC[C@@H](O)[C@@H]21 220007131 344429883 /nfs/dbraw/zinc/42/98/83/344429883.db2.gz SSYZUHKZYTYIMU-DJLDLDEBSA-N 0 0 199.250 0.988 10 0 ACAERN C[C@@H]1OCCn2nc(N)cc21 219958851 344429896 /nfs/dbraw/zinc/42/98/96/344429896.db2.gz QNDDRAIAJOYZKQ-YFKPBYRVSA-N 0 0 153.185 0.557 10 0 ACAERN C[C@@](O)(CC1CC1)C(N)=O 219995234 344429922 /nfs/dbraw/zinc/42/99/22/344429922.db2.gz YIBZLWZOSUNLLF-SSDOTTSWSA-N 0 0 143.186 0.023 10 0 ACAERN COC1CN(c2ccc(N)nc2)C1 220011360 344429936 /nfs/dbraw/zinc/42/99/36/344429936.db2.gz SLTVYNRAWMFWDH-UHFFFAOYSA-N 0 0 179.223 0.499 10 0 ACAERN CN1CC[C@@H]2C[C@H](O)CCN2C1=O 220039143 344429939 /nfs/dbraw/zinc/42/99/39/344429939.db2.gz MTNGHOQOLSYMIT-HTQZYQBOSA-N 0 0 184.239 0.267 10 0 ACAERN CCOC(=O)C(C)(C)NC[C@@H](C)O 219962150 344430028 /nfs/dbraw/zinc/43/00/28/344430028.db2.gz ZPIZZFWLEPDQQA-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN CCOC(=O)C(C)(C)NC[C@H](C)O 219962209 344430056 /nfs/dbraw/zinc/43/00/56/344430056.db2.gz ZPIZZFWLEPDQQA-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@](O)(CC1CC1)C(N)=O 219999005 344430076 /nfs/dbraw/zinc/43/00/76/344430076.db2.gz YIBZLWZOSUNLLF-ZETCQYMHSA-N 0 0 143.186 0.023 10 0 ACAERN CNC(=O)C1(O)CCC(C)CC1 219972199 344430078 /nfs/dbraw/zinc/43/00/78/344430078.db2.gz UNSLOBIHUKDKKN-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN COCC(=O)[C@H](C)C#N 220051083 344430244 /nfs/dbraw/zinc/43/02/44/344430244.db2.gz LAFWALVKBGPCCQ-RXMQYKEDSA-N 0 0 127.143 0.362 10 0 ACAERN COCC(=O)[C@@H](C)C#N 220050996 344430252 /nfs/dbraw/zinc/43/02/52/344430252.db2.gz LAFWALVKBGPCCQ-YFKPBYRVSA-N 0 0 127.143 0.362 10 0 ACAERN COC1CN(c2ccc(Cl)nn2)C1 220111749 344430576 /nfs/dbraw/zinc/43/05/76/344430576.db2.gz LLWRTZFJWKBTDA-UHFFFAOYSA-N 0 0 199.641 0.965 10 0 ACAERN Nc1cnc(NCCO)s1 220126887 344430608 /nfs/dbraw/zinc/43/06/08/344430608.db2.gz HWMOZARAEWLQNQ-UHFFFAOYSA-N 0 0 159.214 0.130 10 0 ACAERN Nc1cc(NC=O)ccc1F 220181433 344430872 /nfs/dbraw/zinc/43/08/72/344430872.db2.gz GMDACJGUFCQTQN-UHFFFAOYSA-N 0 0 154.144 0.976 10 0 ACAERN Nc1cnc(NCCCO)s1 220161793 344430903 /nfs/dbraw/zinc/43/09/03/344430903.db2.gz CEAQKWYCRGQPCZ-UHFFFAOYSA-N 0 0 173.241 0.520 10 0 ACAERN C[C@@H]1CCO[C@H]1[C@@H](NN)C1=CCCO1 220281498 344431481 /nfs/dbraw/zinc/43/14/81/344431481.db2.gz XKRDPJURDCUITC-FKTZTGRPSA-N 0 0 198.266 0.548 10 0 ACAERN O=C1C[C@@H](c2ccccn2)NN1 220229627 344431549 /nfs/dbraw/zinc/43/15/49/344431549.db2.gz CJSDCWNRQFNJJE-ZETCQYMHSA-N 0 0 163.180 0.147 10 0 ACAERN CNc1cc(C(=O)OC)ccn1 220271602 344431591 /nfs/dbraw/zinc/43/15/91/344431591.db2.gz NOJDCGOBIAEUSN-UHFFFAOYSA-N 0 0 166.180 0.910 10 0 ACAERN OCc1ccc2c(n1)NCCO2 220300020 344431607 /nfs/dbraw/zinc/43/16/07/344431607.db2.gz GUYZSLUBEWBVPM-UHFFFAOYSA-N 0 0 166.180 0.378 10 0 ACAERN O=C1C[C@H](c2ccccn2)NN1 220229707 344431672 /nfs/dbraw/zinc/43/16/72/344431672.db2.gz CJSDCWNRQFNJJE-SSDOTTSWSA-N 0 0 163.180 0.147 10 0 ACAERN C[C@@H]1CCO[C@@H]1[C@@H](NN)C1=CCCO1 220281376 344431692 /nfs/dbraw/zinc/43/16/92/344431692.db2.gz XKRDPJURDCUITC-JEZHCXPESA-N 0 0 198.266 0.548 10 0 ACAERN CO[C@@H](C)C(=O)N1CC(C)C1 220396027 344431951 /nfs/dbraw/zinc/43/19/51/344431951.db2.gz FVUYFPMDUIXPNN-ZETCQYMHSA-N 0 0 157.213 0.500 10 0 ACAERN O=C1C[C@H](c2cccs2)NN1 220322669 344432028 /nfs/dbraw/zinc/43/20/28/344432028.db2.gz FQKMBERZKHRTQK-RXMQYKEDSA-N 0 0 168.221 0.814 10 0 ACAERN CCC(CC)(CO)[C@@H](O)CO 220403449 344432094 /nfs/dbraw/zinc/43/20/94/344432094.db2.gz PTOUWJBRTKCEGP-ZETCQYMHSA-N 0 0 162.229 0.138 10 0 ACAERN CCN1CCS(=O)(=O)[C@H](C)C1 220391784 344432116 /nfs/dbraw/zinc/43/21/16/344432116.db2.gz ZAJBNPPSSJIWKC-SSDOTTSWSA-N 0 0 177.269 0.125 10 0 ACAERN NN=c1ncc2ccsc2[nH]1 220326675 344432169 /nfs/dbraw/zinc/43/21/69/344432169.db2.gz GQEDPIMHHWXXBI-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN O=C1C[C@@H](c2cccs2)NN1 220322614 344432252 /nfs/dbraw/zinc/43/22/52/344432252.db2.gz FQKMBERZKHRTQK-YFKPBYRVSA-N 0 0 168.221 0.814 10 0 ACAERN CC1(Cn2cc(N)cn2)COC1 220377233 344432283 /nfs/dbraw/zinc/43/22/83/344432283.db2.gz HBZURKRWSHLURN-UHFFFAOYSA-N 0 0 167.212 0.502 10 0 ACAERN CCN1CCS(=O)(=O)[C@@H](C)C1 220391856 344432286 /nfs/dbraw/zinc/43/22/86/344432286.db2.gz ZAJBNPPSSJIWKC-ZETCQYMHSA-N 0 0 177.269 0.125 10 0 ACAERN COSc1cc(C(N)=O)ccn1 220373295 344432330 /nfs/dbraw/zinc/43/23/30/344432330.db2.gz FWCWHGSSECADRW-UHFFFAOYSA-N 0 0 184.220 0.834 10 0 ACAERN C#CCNc1nc(Cl)nc(NC)n1 220474943 344432828 /nfs/dbraw/zinc/43/28/28/344432828.db2.gz HAJGIBWDQRBUTQ-UHFFFAOYSA-N 0 0 197.629 0.612 10 0 ACAERN CCOC(=O)C1(C(=O)OC)CCC1 220572159 344433095 /nfs/dbraw/zinc/43/30/95/344433095.db2.gz BYVIYERPZBMCFI-UHFFFAOYSA-N 0 0 186.207 0.893 10 0 ACAERN C[C@@H](CC(N)=O)Nc1nncs1 220567467 344433098 /nfs/dbraw/zinc/43/30/98/344433098.db2.gz SQVBMXXWHWHESN-BYPYZUCNSA-N 0 0 186.240 0.214 10 0 ACAERN CN(C)C(=O)c1cc(O)cc(O)c1 220553316 344433214 /nfs/dbraw/zinc/43/32/14/344433214.db2.gz CFICBWWMHSMTDZ-UHFFFAOYSA-N 0 0 181.191 0.800 10 0 ACAERN CCOC(=O)C1(C(=O)OC)CC1 220572712 344433419 /nfs/dbraw/zinc/43/34/19/344433419.db2.gz DEHWJGKPZOFBJD-UHFFFAOYSA-N 0 0 172.180 0.503 10 0 ACAERN CONC(=O)c1cc(O)cc(O)c1 220558756 344433454 /nfs/dbraw/zinc/43/34/54/344433454.db2.gz XLHHMKXZHBSVTK-UHFFFAOYSA-N 0 0 183.163 0.389 10 0 ACAERN C[C@H](CC(N)=O)Nc1nncs1 220567537 344433461 /nfs/dbraw/zinc/43/34/61/344433461.db2.gz SQVBMXXWHWHESN-SCSAIBSYSA-N 0 0 186.240 0.214 10 0 ACAERN O=C([O-])/C=C\C[N@H+]1CCC[C@H](O)C1 220593189 344433532 /nfs/dbraw/zinc/43/35/32/344433532.db2.gz HPWOSZHRLXGRFY-LTMVXPGCSA-N 0 0 185.223 0.084 10 0 ACAERN Cc1nc2c([nH]1)C[C@@H](C(N)=O)CC2 220607738 344433565 /nfs/dbraw/zinc/43/35/65/344433565.db2.gz PNPFGGANQKNJNK-LURJTMIESA-N 0 0 179.223 0.308 10 0 ACAERN Cc1cc(NC2CN(C)C2)ncn1 220600556 344433599 /nfs/dbraw/zinc/43/35/99/344433599.db2.gz MLHCLNQTPZAEHZ-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN COCC(=O)c1ccc[nH]1 220596272 344433643 /nfs/dbraw/zinc/43/36/43/344433643.db2.gz 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/nfs/dbraw/zinc/43/44/72/344434472.db2.gz AJPFOCCVRKGFHG-YFKPBYRVSA-N 0 0 176.310 0.715 10 0 ACAERN NC(=S)N[C@@H]1CCCSC1 220694562 344434524 /nfs/dbraw/zinc/43/45/24/344434524.db2.gz AJPFOCCVRKGFHG-RXMQYKEDSA-N 0 0 176.310 0.715 10 0 ACAERN N#CN[C@H]1CCCSC1 220715805 344434623 /nfs/dbraw/zinc/43/46/23/344434623.db2.gz QRRJEEBNPZKTHX-LURJTMIESA-N 0 0 142.227 0.953 10 0 ACAERN O=C1CCN([C@H]2CCCSC2)C1=O 220769213 344434673 /nfs/dbraw/zinc/43/46/73/344434673.db2.gz RREOVXISBPDJCF-ZETCQYMHSA-N 0 0 199.275 0.683 10 0 ACAERN O=C1CCN([C@@H]2CCCSC2)C1=O 220769138 344434719 /nfs/dbraw/zinc/43/47/19/344434719.db2.gz RREOVXISBPDJCF-SSDOTTSWSA-N 0 0 199.275 0.683 10 0 ACAERN O=C1CC(=O)N([C@@H]2CCCSC2)C1 220769311 344434801 /nfs/dbraw/zinc/43/48/01/344434801.db2.gz OIPFGPJSKVWJBC-SSDOTTSWSA-N 0 0 199.275 0.683 10 0 ACAERN O=C1CC(=O)N([C@H]2CCCSC2)C1 220769378 344434827 /nfs/dbraw/zinc/43/48/27/344434827.db2.gz OIPFGPJSKVWJBC-ZETCQYMHSA-N 0 0 199.275 0.683 10 0 ACAERN N#CNC1CCSCC1 220730315 344435000 /nfs/dbraw/zinc/43/50/00/344435000.db2.gz DNBAMTKSTTYPDJ-UHFFFAOYSA-N 0 0 142.227 0.953 10 0 ACAERN N#CN[C@@H]1CCCSC1 220715735 344435026 /nfs/dbraw/zinc/43/50/26/344435026.db2.gz QRRJEEBNPZKTHX-ZCFIWIBFSA-N 0 0 142.227 0.953 10 0 ACAERN COC(=O)c1cc(NC(C)=O)c[nH]1 220764458 344435050 /nfs/dbraw/zinc/43/50/50/344435050.db2.gz JUPJPRUXTWPSCH-UHFFFAOYSA-N 0 0 182.179 0.760 10 0 ACAERN O=C1CCN(C2CCSCC2)C1=O 220769901 344435245 /nfs/dbraw/zinc/43/52/45/344435245.db2.gz AJIYXKOTWDPUPB-UHFFFAOYSA-N 0 0 199.275 0.683 10 0 ACAERN O=C1CC(=O)N(C2CCSCC2)C1 220769993 344435264 /nfs/dbraw/zinc/43/52/64/344435264.db2.gz LIQIWUGHKHHSCL-UHFFFAOYSA-N 0 0 199.275 0.683 10 0 ACAERN C/C=C(\NC=O)C(=O)OCC 220820313 344435690 /nfs/dbraw/zinc/43/56/90/344435690.db2.gz ULMUAAIWDVFGTK-UTCJRWHESA-N 0 0 157.169 0.199 10 0 ACAERN Cn1ccc(C(=O)c2ccn(C)n2)n1 220825618 344435720 /nfs/dbraw/zinc/43/57/20/344435720.db2.gz OCWJHYIENXVYRE-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN C=CC(=O)NC[C@@H]1CCC[N@H+]1C 220831793 344435727 /nfs/dbraw/zinc/43/57/27/344435727.db2.gz DAJNLEOBWNYUNF-QMMMGPOBSA-N 0 0 168.240 0.383 10 0 ACAERN CCc1cnn(C)c1C=O 220854431 344435755 /nfs/dbraw/zinc/43/57/55/344435755.db2.gz MFDVAIVIMFGDLY-UHFFFAOYSA-N 0 0 138.170 0.795 10 0 ACAERN CO[C@@H]1CCN(c2ccc(N)nc2)C1 220805630 344435832 /nfs/dbraw/zinc/43/58/32/344435832.db2.gz MJGPRQVDXAJWSF-SECBINFHSA-N 0 0 193.250 0.889 10 0 ACAERN CCCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1 220875324 344436201 /nfs/dbraw/zinc/43/62/01/344436201.db2.gz PLABHZIBLCIGJJ-ZETCQYMHSA-N 0 0 197.238 0.317 10 0 ACAERN CCN(CC)C(=O)[C@@H](C)C=O 220903200 344436284 /nfs/dbraw/zinc/43/62/84/344436284.db2.gz RYRXBJVXBKUTPP-ZETCQYMHSA-N 0 0 157.213 0.690 10 0 ACAERN CNC(=O)N1CC[C@@H](C)[C@H](OC)C1 220957035 344436975 /nfs/dbraw/zinc/43/69/75/344436975.db2.gz GHAPVWRRPWAZAS-HTQZYQBOSA-N 0 0 186.255 0.683 10 0 ACAERN COC(=O)CCCCNC(C)=O 220926449 344436983 /nfs/dbraw/zinc/43/69/83/344436983.db2.gz LLCQEHLOWGETLK-UHFFFAOYSA-N 0 0 173.212 0.466 10 0 ACAERN CCSCCNCC(F)(F)CO 220920610 344437026 /nfs/dbraw/zinc/43/70/26/344437026.db2.gz OBRCHGFEBJAGQT-UHFFFAOYSA-N 0 0 199.266 0.957 10 0 ACAERN Nc1ccc(C(=O)N2CCC2)nc1 220966261 344437061 /nfs/dbraw/zinc/43/70/61/344437061.db2.gz JMHVXANKKHUVGQ-UHFFFAOYSA-N 0 0 177.207 0.510 10 0 ACAERN COC([O-])=c1ccc(=C[N+]#N)cc1 220984780 344437072 /nfs/dbraw/zinc/43/70/72/344437072.db2.gz OOCJXDWKJVWLFK-UHFFFAOYSA-O 0 0 177.183 0.548 10 0 ACAERN F[C@@H]1COCCCN1 221054683 344437381 /nfs/dbraw/zinc/43/73/81/344437381.db2.gz CNQRSPSNUBAAHT-YFKPBYRVSA-N 0 0 119.139 0.292 10 0 ACAERN CC1(CNN)CC1 220996933 344437404 /nfs/dbraw/zinc/43/74/04/344437404.db2.gz ADZPDQCVDKYSRC-UHFFFAOYSA-N 0 0 100.165 0.250 10 0 ACAERN F[C@H]1COCCCN1 221054747 344437412 /nfs/dbraw/zinc/43/74/12/344437412.db2.gz CNQRSPSNUBAAHT-RXMQYKEDSA-N 0 0 119.139 0.292 10 0 ACAERN CC(=O)c1ccc([C@@H](O)CO)cc1 221003236 344437486 /nfs/dbraw/zinc/43/74/86/344437486.db2.gz VFYMSAONOBWBNN-JTQLQIEISA-N 0 0 180.203 0.915 10 0 ACAERN CC(=O)c1ccc([C@H](O)CO)cc1 221003176 344437572 /nfs/dbraw/zinc/43/75/72/344437572.db2.gz VFYMSAONOBWBNN-SNVBAGLBSA-N 0 0 180.203 0.915 10 0 ACAERN Cc1nnc(-c2ccc[nH]2)nn1 221087677 344437785 /nfs/dbraw/zinc/43/77/85/344437785.db2.gz RVQKMKYDHUSWDQ-UHFFFAOYSA-N 0 0 161.168 0.570 10 0 ACAERN C[C@@H]1NC(=O)O[C@@H]1CC(C)(C)O 221124915 344437806 /nfs/dbraw/zinc/43/78/06/344437806.db2.gz HVQNARQPARLDOB-NTSWFWBYSA-N 0 0 173.212 0.644 10 0 ACAERN CC(C)(O)C(C)(C)NS(C)(=O)=O 221111192 344437811 /nfs/dbraw/zinc/43/78/11/344437811.db2.gz BILNAGVLCBSPTJ-UHFFFAOYSA-N 0 0 195.284 0.085 10 0 ACAERN CO[C@H]1C[N@H+](CCO)CC[C@@H]1C 221135731 344437833 /nfs/dbraw/zinc/43/78/33/344437833.db2.gz KDZIOJALVOMLCN-IUCAKERBSA-N 0 0 173.256 0.336 10 0 ACAERN CC(=O)C(=O)N(C)C1CC1 221118368 344437901 /nfs/dbraw/zinc/43/79/01/344437901.db2.gz UHJKPALAQAZJHG-UHFFFAOYSA-N 0 0 141.170 0.196 10 0 ACAERN CO[C@H]1CCC[C@@]2(C1)NC(=O)NC2=O 221128719 344437985 /nfs/dbraw/zinc/43/79/85/344437985.db2.gz FBXBDMDMHVJEOL-RCOVLWMOSA-N 0 0 198.222 0.154 10 0 ACAERN CO[C@@H]1C[N@H+](CCO)CC[C@@H]1C 221135672 344438026 /nfs/dbraw/zinc/43/80/26/344438026.db2.gz KDZIOJALVOMLCN-DTWKUNHWSA-N 0 0 173.256 0.336 10 0 ACAERN CO[C@@H]1CCC[C@]2(C1)NC(=O)NC2=O 221128519 344438035 /nfs/dbraw/zinc/43/80/35/344438035.db2.gz FBXBDMDMHVJEOL-HZGVNTEJSA-N 0 0 198.222 0.154 10 0 ACAERN CO[C@H]1CCC[C@]2(C1)NC(=O)NC2=O 221128586 344438099 /nfs/dbraw/zinc/43/80/99/344438099.db2.gz FBXBDMDMHVJEOL-IMTBSYHQSA-N 0 0 198.222 0.154 10 0 ACAERN CC(C)Nc1nc2[nH]cnc2c(=O)[nH]1 221097286 344438118 /nfs/dbraw/zinc/43/81/18/344438118.db2.gz DUSLFPYLAUAMQS-UHFFFAOYSA-N 0 0 193.210 0.467 10 0 ACAERN COC[C@H](N)C(F)F 221131763 344438165 /nfs/dbraw/zinc/43/81/65/344438165.db2.gz ZYVSLHIODBCTSU-VKHMYHEASA-N 0 0 125.118 0.225 10 0 ACAERN O=Cc1cnn(C2COC2)c1 221152851 344438554 /nfs/dbraw/zinc/43/85/54/344438554.db2.gz SBVYBRFIJJTJMQ-UHFFFAOYSA-N 0 0 152.153 0.267 10 0 in-vitro ACAERN Nc1ccnn1C1CSC1 221161217 344438588 /nfs/dbraw/zinc/43/85/88/344438588.db2.gz VWEKLCSLIBLCNJ-UHFFFAOYSA-N 0 0 155.226 0.753 10 0 ACAERN CC[C@H]1C[C@@H]1CNC(=O)NC 221209841 344439486 /nfs/dbraw/zinc/43/94/86/344439486.db2.gz ZWWFRXCSYCTXQG-NKWVEPMBSA-N 0 0 156.229 0.962 10 0 ACAERN C[C@@H]1CCN(c2cnccn2)C[C@@H]1O 221202359 344439537 /nfs/dbraw/zinc/43/95/37/344439537.db2.gz RUUBFWWWLOFVPY-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN CN(C)C(=O)N[C@]1(C)CCCOC1 221209112 344439554 /nfs/dbraw/zinc/43/95/54/344439554.db2.gz PWNDTNHBHCVSTA-SECBINFHSA-N 0 0 186.255 0.827 10 0 ACAERN CC[C@@H]1C[C@@H]1CNC(=O)NC 221209781 344439586 /nfs/dbraw/zinc/43/95/86/344439586.db2.gz ZWWFRXCSYCTXQG-RNFRBKRXSA-N 0 0 156.229 0.962 10 0 ACAERN C[C@H]1CCN(c2cnccn2)C[C@@H]1O 221202418 344439668 /nfs/dbraw/zinc/43/96/68/344439668.db2.gz RUUBFWWWLOFVPY-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN CC[C@H]1C[C@H]1CNC(=O)NC 221209964 344439684 /nfs/dbraw/zinc/43/96/84/344439684.db2.gz ZWWFRXCSYCTXQG-BQBZGAKWSA-N 0 0 156.229 0.962 10 0 ACAERN CCCNC(=O)[C@@H]1CSC(=O)N1 221206132 344439702 /nfs/dbraw/zinc/43/97/02/344439702.db2.gz KLEMMONQNQUVNW-YFKPBYRVSA-N 0 0 188.252 0.338 10 0 ACAERN CN(C)C(=O)N[C@@]1(C)CCCOC1 221209057 344439752 /nfs/dbraw/zinc/43/97/52/344439752.db2.gz PWNDTNHBHCVSTA-VIFPVBQESA-N 0 0 186.255 0.827 10 0 ACAERN Cc1noc(NC[C@H](C)O)n1 221227639 344439954 /nfs/dbraw/zinc/43/99/54/344439954.db2.gz QHSZPBHNPIZBBL-BYPYZUCNSA-N 0 0 157.173 0.171 10 0 ACAERN Cc1noc(NC[C@@H](C)O)n1 221227577 344439962 /nfs/dbraw/zinc/43/99/62/344439962.db2.gz QHSZPBHNPIZBBL-SCSAIBSYSA-N 0 0 157.173 0.171 10 0 ACAERN COC[C@@H](C)Nc1nc(C)no1 221227726 344440085 /nfs/dbraw/zinc/44/00/85/344440085.db2.gz FVIRSAMPUWFFSU-RXMQYKEDSA-N 0 0 171.200 0.825 10 0 ACAERN COC[C@H](C)Nc1nc(C)no1 221227785 344440169 /nfs/dbraw/zinc/44/01/69/344440169.db2.gz FVIRSAMPUWFFSU-YFKPBYRVSA-N 0 0 171.200 0.825 10 0 ACAERN [NH3+][C@@]1(CC(=O)[O-])CC=CO1 221264850 344440506 /nfs/dbraw/zinc/44/05/06/344440506.db2.gz XIYZYWIRQJDPFO-LURJTMIESA-N 0 0 143.142 0.050 10 0 ACAERN Nc1ccc(F)c(NC=O)c1 221252387 344440519 /nfs/dbraw/zinc/44/05/19/344440519.db2.gz XMEUVRDYDCWISH-UHFFFAOYSA-N 0 0 154.144 0.976 10 0 ACAERN Cc1noc(NCC(C)(C)O)n1 221241230 344440545 /nfs/dbraw/zinc/44/05/45/344440545.db2.gz WPQQCCFGLFWSQK-UHFFFAOYSA-N 0 0 171.200 0.561 10 0 ACAERN COC(=O)N[C@H]1CCC[C@H](O)C1 221250797 344440565 /nfs/dbraw/zinc/44/05/65/344440565.db2.gz IKBDFNIEPQRLBO-BQBZGAKWSA-N 0 0 173.212 0.646 10 0 ACAERN COC(=O)N[C@@H]1CCC[C@@H](O)C1 221250644 344440605 /nfs/dbraw/zinc/44/06/05/344440605.db2.gz IKBDFNIEPQRLBO-RNFRBKRXSA-N 0 0 173.212 0.646 10 0 ACAERN Cc1noc(NC2CCOCC2)n1 221237065 344440617 /nfs/dbraw/zinc/44/06/17/344440617.db2.gz AJOGQRIBLMVOLK-UHFFFAOYSA-N 0 0 183.211 0.969 10 0 ACAERN CC(=O)NCOC(=O)C1CC1 221262529 344440650 /nfs/dbraw/zinc/44/06/50/344440650.db2.gz FLUHJCLBVYARSV-UHFFFAOYSA-N 0 0 157.169 0.033 10 0 ACAERN Cc1noc(NCC[C@H](C)O)n1 221245154 344440654 /nfs/dbraw/zinc/44/06/54/344440654.db2.gz FSNZCIRPWVUUPV-YFKPBYRVSA-N 0 0 171.200 0.561 10 0 ACAERN Cc1noc(NCC2(O)CCC2)n1 221242752 344440673 /nfs/dbraw/zinc/44/06/73/344440673.db2.gz JOVYZYPZIPSIRS-UHFFFAOYSA-N 0 0 183.211 0.705 10 0 ACAERN Cc1noc(NC[C@H]2CCOC2)n1 221238207 344440715 /nfs/dbraw/zinc/44/07/15/344440715.db2.gz ZUXOUISUWUZWFR-SSDOTTSWSA-N 0 0 183.211 0.826 10 0 ACAERN NC(=O)C1=NC=C2C=CC=C21 221260072 344440723 /nfs/dbraw/zinc/44/07/23/344440723.db2.gz JGKYCLMCWAZGMK-UHFFFAOYSA-N 0 0 146.149 0.306 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])CC=CO1 221264904 344440761 /nfs/dbraw/zinc/44/07/61/344440761.db2.gz XIYZYWIRQJDPFO-ZCFIWIBFSA-N 0 0 143.142 0.050 10 0 ACAERN COc1cc(C=O)cnc1N 221262862 344440772 /nfs/dbraw/zinc/44/07/72/344440772.db2.gz LWRWCMHDHYEGDW-UHFFFAOYSA-N 0 0 152.153 0.485 10 0 ACAERN COC(=O)N[C@H]1CCC[C@@H](O)C1 221250701 344440783 /nfs/dbraw/zinc/44/07/83/344440783.db2.gz IKBDFNIEPQRLBO-NKWVEPMBSA-N 0 0 173.212 0.646 10 0 ACAERN Cc1noc(NC[C@@H]2CCOC2)n1 221238153 344440799 /nfs/dbraw/zinc/44/07/99/344440799.db2.gz ZUXOUISUWUZWFR-ZETCQYMHSA-N 0 0 183.211 0.826 10 0 ACAERN COC(=O)N[C@@H]1CCC[C@H](O)C1 221250756 344440831 /nfs/dbraw/zinc/44/08/31/344440831.db2.gz IKBDFNIEPQRLBO-RQJHMYQMSA-N 0 0 173.212 0.646 10 0 ACAERN CO[C@H]1CN(C(C)=O)CC[C@H]1C 221268708 344440987 /nfs/dbraw/zinc/44/09/87/344440987.db2.gz YHAHFVRTHZAZEL-APPZFPTMSA-N 0 0 171.240 0.890 10 0 ACAERN CCCCN(NC)NC 221267781 344441056 /nfs/dbraw/zinc/44/10/56/344441056.db2.gz YYOYDEKCHDVFEB-UHFFFAOYSA-N 0 0 131.223 0.357 10 0 ACAERN CO[C@@H]1CN(C(C)=O)CC[C@H]1C 221268657 344441209 /nfs/dbraw/zinc/44/12/09/344441209.db2.gz YHAHFVRTHZAZEL-VXNVDRBHSA-N 0 0 171.240 0.890 10 0 ACAERN CO[C@@H]1CN(C(C)=O)CC[C@@H]1C 221268548 344441277 /nfs/dbraw/zinc/44/12/77/344441277.db2.gz YHAHFVRTHZAZEL-IONNQARKSA-N 0 0 171.240 0.890 10 0 ACAERN O=C1CCCC(=O)N1c1ncccn1 221294418 344441692 /nfs/dbraw/zinc/44/16/92/344441692.db2.gz ZVCYSGVBANVJMT-UHFFFAOYSA-N 0 0 191.190 0.520 10 0 ACAERN O=C1CCC(=O)N1c1ncccn1 221294337 344441801 /nfs/dbraw/zinc/44/18/01/344441801.db2.gz YEEVOZHRRAHGLD-UHFFFAOYSA-N 0 0 177.163 0.130 10 0 ACAERN CNC(=O)c1ccc(NC#N)cc1 221358533 344442010 /nfs/dbraw/zinc/44/20/10/344442010.db2.gz DCUBXUBKLCWPPF-UHFFFAOYSA-N 0 0 175.191 0.939 10 0 ACAERN C[C@@H]1CC[C@H]1NO 221336601 344442017 /nfs/dbraw/zinc/44/20/17/344442017.db2.gz OFVOEJIYNHXTNZ-RFZPGFLSSA-N 0 0 101.149 0.764 10 0 ACAERN C[C@H]1CC[C@H]1NO 221336652 344442378 /nfs/dbraw/zinc/44/23/78/344442378.db2.gz OFVOEJIYNHXTNZ-CRCLSJGQSA-N 0 0 101.149 0.764 10 0 ACAERN C[C@H]1CC[C@@H]1NO 221336541 344442297 /nfs/dbraw/zinc/44/22/97/344442297.db2.gz OFVOEJIYNHXTNZ-WHFBIAKZSA-N 0 0 101.149 0.764 10 0 ACAERN CC(=O)N[C@H]1CC[C@H]1C 221394722 344442623 /nfs/dbraw/zinc/44/26/23/344442623.db2.gz FIHHNFWPOVDDAO-VDTYLAMSSA-N 0 0 127.187 0.921 10 0 ACAERN Cn1ccc(/C=C2/CC(=O)NC2=O)c1 221395562 344442746 /nfs/dbraw/zinc/44/27/46/344442746.db2.gz GWQBULYINPNCDX-YWEYNIOJSA-N 0 0 190.202 0.455 10 0 ACAERN CC1=C[C@H]1COC(=O)NCCO 221381316 344442766 /nfs/dbraw/zinc/44/27/66/344442766.db2.gz AFPPICUIMCKSQO-ZETCQYMHSA-N 0 0 171.196 0.281 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H]1C 221394880 344442887 /nfs/dbraw/zinc/44/28/87/344442887.db2.gz FIHHNFWPOVDDAO-CAHLUQPWSA-N 0 0 127.187 0.921 10 0 ACAERN CC(=O)N[C@H]1CC[C@@H]1C 221394771 344442914 /nfs/dbraw/zinc/44/29/14/344442914.db2.gz FIHHNFWPOVDDAO-FSPLSTOPSA-N 0 0 127.187 0.921 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H]1C 221394827 344442959 /nfs/dbraw/zinc/44/29/59/344442959.db2.gz FIHHNFWPOVDDAO-IYSWYEEDSA-N 0 0 127.187 0.921 10 0 ACAERN CC1=C[C@@H]1COC(=O)NCCO 221381255 344442975 /nfs/dbraw/zinc/44/29/75/344442975.db2.gz AFPPICUIMCKSQO-SSDOTTSWSA-N 0 0 171.196 0.281 10 0 ACAERN Cn1ccnc1[C@@H](N)C(F)F 221455787 344443091 /nfs/dbraw/zinc/44/30/91/344443091.db2.gz MQVSSBOIYOQOAV-BYPYZUCNSA-N 0 0 161.155 0.685 10 0 ACAERN COC(=O)c1ccc(O)c(N)c1OC 221442761 344443168 /nfs/dbraw/zinc/44/31/68/344443168.db2.gz LQJLCYCNIRWELY-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN Cn1ccnc1[C@H](N)C(F)F 221455830 344443364 /nfs/dbraw/zinc/44/33/64/344443364.db2.gz MQVSSBOIYOQOAV-SCSAIBSYSA-N 0 0 161.155 0.685 10 0 ACAERN C[C@@H]1CC[N@@H+]([C@H](C)C(=O)[O-])C[C@@H]1O 221474657 344443783 /nfs/dbraw/zinc/44/37/83/344443783.db2.gz DSMWVJMEWQCKQP-PRJMDXOYSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCN2CCC[C@@H]12)C(=O)[O-] 221473384 344443792 /nfs/dbraw/zinc/44/37/92/344443792.db2.gz DICMEBGFUSFBKE-YIZRAAEISA-N 0 0 198.266 0.286 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)[C@@H](O)C1 221474603 344443864 /nfs/dbraw/zinc/44/38/64/344443864.db2.gz DSMWVJMEWQCKQP-CSMHCCOUSA-N 0 0 187.239 0.162 10 0 ACAERN COC(=O)[C@@H](C)N1CCOC[C@@H]1C 221473864 344443981 /nfs/dbraw/zinc/44/39/81/344443981.db2.gz ZXIRXTYOBASWIH-JGVFFNPUSA-N 0 0 187.239 0.269 10 0 ACAERN C[C@H]([NH2+][C@H]1CCN2CCC[C@@H]12)C(=O)[O-] 221473489 344444064 /nfs/dbraw/zinc/44/40/64/344444064.db2.gz DICMEBGFUSFBKE-CIUDSAMLSA-N 0 0 198.266 0.286 10 0 ACAERN CC[C@@H](O)CC(=O)N(C)C 221537519 344444335 /nfs/dbraw/zinc/44/43/35/344444335.db2.gz KOKWZBAYVKIHCV-ZCFIWIBFSA-N 0 0 145.202 0.236 10 0 ACAERN CNC(=O)CC(=O)Nc1nccs1 221546791 344444353 /nfs/dbraw/zinc/44/43/53/344444353.db2.gz CKRZCWJFGUBOON-UHFFFAOYSA-N 0 0 199.235 0.218 10 0 ACAERN C/C(=C\Cl)CS(N)(=O)=O 221524809 344444364 /nfs/dbraw/zinc/44/43/64/344444364.db2.gz ONNLXPOTTBCFOL-DUXPYHPUSA-N 0 0 169.633 0.418 10 0 ACAERN C[C@H](O)[C@H](C)[C@@H]1CCS(=O)(=O)C1 221591565 344444434 /nfs/dbraw/zinc/44/44/34/344444434.db2.gz QVSWXVVNJZWKKE-BIIVOSGPSA-N 0 0 192.280 0.438 10 0 ACAERN CNC(=O)CC(=O)Nc1ccncc1 221549425 344444439 /nfs/dbraw/zinc/44/44/39/344444439.db2.gz XSXALBKXIQQHTM-UHFFFAOYSA-N 0 0 193.206 0.156 10 0 ACAERN C[C@H](O)[C@@H](C)[C@@H]1CCS(=O)(=O)C1 221591504 344444446 /nfs/dbraw/zinc/44/44/46/344444446.db2.gz QVSWXVVNJZWKKE-GJMOJQLCSA-N 0 0 192.280 0.438 10 0 ACAERN NS(=O)(=O)C/C(Cl)=C\Cl 221524740 344444477 /nfs/dbraw/zinc/44/44/77/344444477.db2.gz KGBVIWBNSIOXMX-HNQUOIGGSA-N 0 0 190.051 0.594 10 0 ACAERN CC(C)Cn1cc(C=O)c(=O)[nH]c1=O 221567856 344444581 /nfs/dbraw/zinc/44/45/81/344444581.db2.gz XQWDDBDXBYTPBN-UHFFFAOYSA-N 0 0 196.206 0.005 10 0 ACAERN CC[C@H](O)CC(=O)N(C)C 221537465 344444588 /nfs/dbraw/zinc/44/45/88/344444588.db2.gz KOKWZBAYVKIHCV-LURJTMIESA-N 0 0 145.202 0.236 10 0 ACAERN C[C@H]1CCCC[N@@H+]1C[C@@H](N)C(=O)[O-] 221684836 344444862 /nfs/dbraw/zinc/44/48/62/344444862.db2.gz WXIDTYKVLYVDEZ-JGVFFNPUSA-N 0 0 186.255 0.273 10 0 ACAERN O=C1C[C@H](C2CCCCC2)NN1 221625591 344444961 /nfs/dbraw/zinc/44/49/61/344444961.db2.gz CAGOSOXHECVYRI-MRVPVSSYSA-N 0 0 168.240 0.960 10 0 ACAERN O=C1C[C@@H](C2CCCCC2)NN1 221625548 344444986 /nfs/dbraw/zinc/44/49/86/344444986.db2.gz CAGOSOXHECVYRI-QMMMGPOBSA-N 0 0 168.240 0.960 10 0 ACAERN C[C@H]1CCC[N@H+](C[C@@H](N)C(=O)[O-])C1 221685062 344444989 /nfs/dbraw/zinc/44/49/89/344444989.db2.gz VYFOWNZYILRZKM-JGVFFNPUSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@H](NO)[C@@H]1CCCO1 221759704 344445419 /nfs/dbraw/zinc/44/54/19/344445419.db2.gz SRSKMWFRQABCKF-WDSKDSINSA-N 0 0 131.175 0.533 10 0 ACAERN C[C@H](NO)[C@H]1CCCO1 221759813 344445424 /nfs/dbraw/zinc/44/54/24/344445424.db2.gz SRSKMWFRQABCKF-NTSWFWBYSA-N 0 0 131.175 0.533 10 0 ACAERN COC1=NC[C@@H](C)OCC1 221767951 344445470 /nfs/dbraw/zinc/44/54/70/344445470.db2.gz GAYQGFNOHCRSGI-ZCFIWIBFSA-N 0 0 143.186 0.840 10 0 ACAERN CC[C@@H]1CNC(=O)CCO1 221767048 344445521 /nfs/dbraw/zinc/44/55/21/344445521.db2.gz GMOXQTHIXKJNTL-ZCFIWIBFSA-N 0 0 143.186 0.302 10 0 ACAERN CC1(C)CC(=O)[C@@H]1CO 221695763 344445535 /nfs/dbraw/zinc/44/55/35/344445535.db2.gz SMRLVCYMGBNOJQ-YFKPBYRVSA-N 0 0 128.171 0.594 10 0 ACAERN C[C@@H](NO)[C@@H]1CCCO1 221759765 344445538 /nfs/dbraw/zinc/44/55/38/344445538.db2.gz SRSKMWFRQABCKF-RITPCOANSA-N 0 0 131.175 0.533 10 0 ACAERN C[C@@H](NO)[C@H]1CCCO1 221759875 344445547 /nfs/dbraw/zinc/44/55/47/344445547.db2.gz SRSKMWFRQABCKF-PHDIDXHHSA-N 0 0 131.175 0.533 10 0 ACAERN O=C1CCO[C@H](C(F)F)CN1 221761920 344445577 /nfs/dbraw/zinc/44/55/77/344445577.db2.gz JEIQAOUBKORTJA-BYPYZUCNSA-N 0 0 165.139 0.157 10 0 ACAERN Oc1ccc(-n2ccnc2)nc1 221764426 344445625 /nfs/dbraw/zinc/44/56/25/344445625.db2.gz NNEMLVGBTKMUCJ-UHFFFAOYSA-N 0 0 161.164 0.973 10 0 ACAERN COC1=NC[C@@H](CF)OCC1 221737657 344445628 /nfs/dbraw/zinc/44/56/28/344445628.db2.gz BFXZRJKPWCQWEA-ZCFIWIBFSA-N 0 0 161.176 0.790 10 0 ACAERN CC[C@@]1(C(C)C)NC(=O)N(N)C1=O 221782029 344446052 /nfs/dbraw/zinc/44/60/52/344446052.db2.gz JGYASJCKNCYUPG-QMMMGPOBSA-N 0 0 185.227 0.217 10 0 ACAERN CCOC(=O)N1CC[C@H](C)[C@@H](O)C1 221884120 344446437 /nfs/dbraw/zinc/44/64/37/344446437.db2.gz MIOQBSNYFPVNHR-YUMQZZPRSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CC[C@@H](C)[C@H](O)C1 221859241 344446660 /nfs/dbraw/zinc/44/66/60/344446660.db2.gz JXEGVMRNLHEEEJ-RNFRBKRXSA-N 0 0 173.212 0.456 10 0 ACAERN CCOC(=O)N1CC[C@@H](C)[C@H](O)C1 221884178 344446742 /nfs/dbraw/zinc/44/67/42/344446742.db2.gz MIOQBSNYFPVNHR-HTQZYQBOSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CC[C@H](C)[C@H](O)C1 221859301 344446759 /nfs/dbraw/zinc/44/67/59/344446759.db2.gz JXEGVMRNLHEEEJ-NKWVEPMBSA-N 0 0 173.212 0.456 10 0 ACAERN COC(=O)N1CC[C@@H](C)[C@@H](O)C1 221859122 344446777 /nfs/dbraw/zinc/44/67/77/344446777.db2.gz JXEGVMRNLHEEEJ-RQJHMYQMSA-N 0 0 173.212 0.456 10 0 ACAERN CCOC(=O)N1CC[C@@H](C)[C@@H](O)C1 221884061 344446790 /nfs/dbraw/zinc/44/67/90/344446790.db2.gz MIOQBSNYFPVNHR-SFYZADRCSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CC[C@H](C)[C@@H](O)C1 221859177 344446828 /nfs/dbraw/zinc/44/68/28/344446828.db2.gz JXEGVMRNLHEEEJ-BQBZGAKWSA-N 0 0 173.212 0.456 10 0 ACAERN CCOC(=O)N1CC[C@H](C)[C@H](O)C1 221884238 344446917 /nfs/dbraw/zinc/44/69/17/344446917.db2.gz MIOQBSNYFPVNHR-JGVFFNPUSA-N 0 0 187.239 0.846 10 0 ACAERN CCCCN(C)C(=O)CC(N)=O 221938143 344447081 /nfs/dbraw/zinc/44/70/81/344447081.db2.gz VOLHLBSLVQXHOO-UHFFFAOYSA-N 0 0 172.228 0.120 10 0 ACAERN C[C@@H]1CCCN(C(=O)CC(N)=O)C1 221934561 344447107 /nfs/dbraw/zinc/44/71/07/344447107.db2.gz QYYRCLOBCMQUAH-SSDOTTSWSA-N 0 0 184.239 0.120 10 0 ACAERN COC(=O)N1CC[C@@H](F)C1 221912770 344447110 /nfs/dbraw/zinc/44/71/10/344447110.db2.gz DHHWZLVHYDARAI-RXMQYKEDSA-N 0 0 147.149 0.797 10 0 ACAERN CC(C)=CCNC(=O)[C@@H](C)O 221919985 344447130 /nfs/dbraw/zinc/44/71/30/344447130.db2.gz CXYQVWCXYAQEBK-SSDOTTSWSA-N 0 0 157.213 0.450 10 0 ACAERN CC(C)=CCNC(=O)[C@H](C)O 221919935 344447138 /nfs/dbraw/zinc/44/71/38/344447138.db2.gz CXYQVWCXYAQEBK-ZETCQYMHSA-N 0 0 157.213 0.450 10 0 ACAERN C[C@H]1C[C@H](C)CN(C(=O)CC(N)=O)C1 221934820 344447200 /nfs/dbraw/zinc/44/72/00/344447200.db2.gz GYZAFPVQKKOOSL-YUMQZZPRSA-N 0 0 198.266 0.366 10 0 ACAERN NC(=O)CC(=O)NCC1CCCCC1 221932498 344447287 /nfs/dbraw/zinc/44/72/87/344447287.db2.gz OCSLYNOULPAHBP-UHFFFAOYSA-N 0 0 198.266 0.558 10 0 ACAERN NC(=O)CC(=O)N1CCCCCC1 221932815 344447292 /nfs/dbraw/zinc/44/72/92/344447292.db2.gz PZGXBKCJOCSVRA-UHFFFAOYSA-N 0 0 184.239 0.264 10 0 ACAERN O=C1C[C@@H]2[C@@H]3O[C@@H]3C[C@H]2O1 221893691 344447299 /nfs/dbraw/zinc/44/72/99/344447299.db2.gz MUIDESAARNCREM-OHKRPGQBSA-N 0 0 140.138 0.089 10 0 ACAERN C[C@@H]1C[C@@H](C)CN(C(=O)CC(N)=O)C1 221934874 344447329 /nfs/dbraw/zinc/44/73/29/344447329.db2.gz GYZAFPVQKKOOSL-HTQZYQBOSA-N 0 0 198.266 0.366 10 0 ACAERN C[C@H]1CCCN(C(=O)CC(N)=O)C1 221934612 344447370 /nfs/dbraw/zinc/44/73/70/344447370.db2.gz QYYRCLOBCMQUAH-ZETCQYMHSA-N 0 0 184.239 0.120 10 0 ACAERN O=C1C[C@H]2[C@@H]3O[C@@H]3C[C@H]2O1 221893804 344447376 /nfs/dbraw/zinc/44/73/76/344447376.db2.gz MUIDESAARNCREM-WYWMIBKRSA-N 0 0 140.138 0.089 10 0 ACAERN C[C@H]1C[C@@H](C)CN(C(=O)CC(N)=O)C1 221934764 344447466 /nfs/dbraw/zinc/44/74/66/344447466.db2.gz GYZAFPVQKKOOSL-OCAPTIKFSA-N 0 0 198.266 0.366 10 0 ACAERN Nc1cc(-c2ncno2)ccn1 221958502 344447585 /nfs/dbraw/zinc/44/75/85/344447585.db2.gz GBGXQTUKNXTHQX-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Cc1ncnc(N2CC[C@H](O)C2)c1F 221965059 344447687 /nfs/dbraw/zinc/44/76/87/344447687.db2.gz LMRBAMLQXZUPEH-ZETCQYMHSA-N 0 0 197.213 0.495 10 0 ACAERN CNc1ncnc2c1nc(C)n2C 222066254 344448337 /nfs/dbraw/zinc/44/83/37/344448337.db2.gz DXACBLGVSVWENN-UHFFFAOYSA-N 0 0 177.211 0.713 10 0 ACAERN NC(=O)[C@@H](O)c1ncc(Cl)s1 223210752 344458009 /nfs/dbraw/zinc/45/80/09/344458009.db2.gz SWYPJENTRQEHBC-GSVOUGTGSA-N 0 0 192.627 0.315 10 0 ACAERN NC(=S)c1cccc(CO)c1F 222105227 344449017 /nfs/dbraw/zinc/44/90/17/344449017.db2.gz STGDGDKSZNGEGX-UHFFFAOYSA-N 0 0 185.223 0.952 10 0 ACAERN NNCc1sccc1F 222111650 344449096 /nfs/dbraw/zinc/44/90/96/344449096.db2.gz MEOMADGWZJARFK-UHFFFAOYSA-N 0 0 146.190 0.851 10 0 ACAERN CC(=O)OC(C)C 222131069 344449263 /nfs/dbraw/zinc/44/92/63/344449263.db2.gz HAZQTIRUQHWNHM-UHFFFAOYSA-N 0 0 101.125 0.772 10 0 ACAERN Cc1conc1CCO 222117544 344449274 /nfs/dbraw/zinc/44/92/74/344449274.db2.gz JZHHCRGNGNKDEI-UHFFFAOYSA-N 0 0 127.143 0.518 10 0 ACAERN NS(=O)(=O)c1sccc1F 222099920 344449401 /nfs/dbraw/zinc/44/94/01/344449401.db2.gz BNEGIJNMUUJNLI-UHFFFAOYSA-N 0 0 181.213 0.535 10 0 ACAERN C[C@H](O)[C@@H](C)N1C(=O)C[C@@H](C)C1=O 222145815 344449651 /nfs/dbraw/zinc/44/96/51/344449651.db2.gz OBBGEAUGTVGUFM-QYNIQEEDSA-N 0 0 185.223 0.151 10 0 ACAERN C[C@H](O)[C@H](C)N1C(=O)C[C@@H](C)C1=O 222145870 344449881 /nfs/dbraw/zinc/44/98/81/344449881.db2.gz OBBGEAUGTVGUFM-VQVTYTSYSA-N 0 0 185.223 0.151 10 0 ACAERN CC[N@@H+]1CC[C@@H](c2nnn[n-]2)C1 222220887 344450074 /nfs/dbraw/zinc/45/00/74/344450074.db2.gz JEWGUBNVVABKJY-ZCFIWIBFSA-N 0 0 167.216 0.009 10 0 ACAERN CCNc1nnc(C)o1 222329232 344451286 /nfs/dbraw/zinc/45/12/86/344451286.db2.gz TUHQVKCLKSHJFU-UHFFFAOYSA-N 0 0 127.147 0.810 10 0 ACAERN CC[N@@H+]1CC[C@H](c2nnn[n-]2)C1 222219465 344450422 /nfs/dbraw/zinc/45/04/22/344450422.db2.gz JEWGUBNVVABKJY-LURJTMIESA-N 0 0 167.216 0.009 10 0 ACAERN CN[C@@]1(C#N)CCC[C@H]1OCOC 222277261 344451033 /nfs/dbraw/zinc/45/10/33/344451033.db2.gz OKOQWYJZKNAQFX-RKDXNWHRSA-N 0 0 184.239 0.641 10 0 ACAERN CN(C)[C@@H]1CNCc2ncn(C)c21 222290681 344451065 /nfs/dbraw/zinc/45/10/65/344451065.db2.gz QSBQJYBXUCQIEZ-MRVPVSSYSA-N 0 0 180.255 0.126 10 0 ACAERN N#CCOCCNC1(C#N)CCCC1 222297731 344451142 /nfs/dbraw/zinc/45/11/42/344451142.db2.gz IGIOELOHXUQCRI-UHFFFAOYSA-N 0 0 193.250 0.953 10 0 ACAERN CN[C@]1(C#N)CCC[C@H]1OCOC 222277208 344451152 /nfs/dbraw/zinc/45/11/52/344451152.db2.gz OKOQWYJZKNAQFX-BDAKNGLRSA-N 0 0 184.239 0.641 10 0 ACAERN O=C1C[C@H](c2ccco2)NN1 222331943 344451154 /nfs/dbraw/zinc/45/11/54/344451154.db2.gz NOTAKAYXNIYIJA-RXMQYKEDSA-N 0 0 152.153 0.345 10 0 ACAERN CN[C@@]1(C#N)CCC[C@@H]1OCOC 222277156 344451247 /nfs/dbraw/zinc/45/12/47/344451247.db2.gz OKOQWYJZKNAQFX-DTWKUNHWSA-N 0 0 184.239 0.641 10 0 ACAERN O=C1C[C@@H](c2ccco2)NN1 222331873 344451277 /nfs/dbraw/zinc/45/12/77/344451277.db2.gz NOTAKAYXNIYIJA-YFKPBYRVSA-N 0 0 152.153 0.345 10 0 ACAERN CN(C)[C@H]1CNCc2ncn(C)c21 222290729 344451301 /nfs/dbraw/zinc/45/13/01/344451301.db2.gz QSBQJYBXUCQIEZ-QMMMGPOBSA-N 0 0 180.255 0.126 10 0 ACAERN CCC(C)(C)CS(=O)(=O)NC 222349493 344451579 /nfs/dbraw/zinc/45/15/79/344451579.db2.gz LZOXDFXKTMXOOM-UHFFFAOYSA-N 0 0 179.285 0.972 10 0 ACAERN CC(C)(C)C(=O)[C@@H]1COCCN1 222395899 344451858 /nfs/dbraw/zinc/45/18/58/344451858.db2.gz XSHKCZWAEXAPRK-ZETCQYMHSA-N 0 0 171.240 0.590 10 0 ACAERN C[C@@H]([NH3+])C1(C(=O)[O-])CCCC1 222418072 344452329 /nfs/dbraw/zinc/45/23/29/344452329.db2.gz IHIYCGYBKOHSDO-ZCFIWIBFSA-N 0 0 157.213 0.979 10 0 ACAERN CCOC(=O)CC1(C)COC1 222439439 344452393 /nfs/dbraw/zinc/45/23/93/344452393.db2.gz VRMZVZSTGDGFOR-UHFFFAOYSA-N 0 0 158.197 0.976 10 0 ACAERN C[C@H]([NH3+])C1(C(=O)[O-])CCCC1 222418007 344452718 /nfs/dbraw/zinc/45/27/18/344452718.db2.gz IHIYCGYBKOHSDO-LURJTMIESA-N 0 0 157.213 0.979 10 0 ACAERN CCN1C(=O)[C@H](C)NC1=S 222522126 344452848 /nfs/dbraw/zinc/45/28/48/344452848.db2.gz CXVDQGXSEXQCHS-BYPYZUCNSA-N 0 0 158.226 0.112 10 0 ACAERN COC(=O)c1cc2cc[n+]([O-])cc2o1 222517289 344452998 /nfs/dbraw/zinc/45/29/98/344452998.db2.gz SYDQHFJBYXFWAK-UHFFFAOYSA-N 0 0 193.158 0.853 10 0 ACAERN CCN1C(=O)[C@@H](C)NC1=S 222522186 344453084 /nfs/dbraw/zinc/45/30/84/344453084.db2.gz CXVDQGXSEXQCHS-SCSAIBSYSA-N 0 0 158.226 0.112 10 0 ACAERN NC(=O)c1cc(F)cc(N)c1F 222577659 344453433 /nfs/dbraw/zinc/45/34/33/344453433.db2.gz PEFKGVNAOQPJPX-UHFFFAOYSA-N 0 0 172.134 0.646 10 0 ACAERN Cc1nnc(-c2ncccc2C)nn1 222609279 344453461 /nfs/dbraw/zinc/45/34/61/344453461.db2.gz ZFZOLOVSTRBAPK-UHFFFAOYSA-N 0 0 187.206 0.945 10 0 ACAERN CNC(=O)c1cc(F)cc(N)c1F 222575861 344453494 /nfs/dbraw/zinc/45/34/94/344453494.db2.gz KBEAZGHZAFXCGY-UHFFFAOYSA-N 0 0 186.161 0.907 10 0 ACAERN CC(C)C1(C(C)C)NC(=O)N(N)C1=O 222617584 344453622 /nfs/dbraw/zinc/45/36/22/344453622.db2.gz WEXNMOSJBKNIRD-UHFFFAOYSA-N 0 0 199.254 0.463 10 0 ACAERN O=CN[C@@H]1CCC(F)(F)C1 224629882 344470999 /nfs/dbraw/zinc/47/09/99/344470999.db2.gz CWPZUCQIJCFLIQ-RXMQYKEDSA-N 0 0 149.140 0.920 10 0 ACAERN Cn1cnc(CN[C@@H]2CCCOC2)n1 222754348 344454312 /nfs/dbraw/zinc/45/43/12/344454312.db2.gz HKIBRXONOCDKHF-MRVPVSSYSA-N 0 0 196.254 0.084 10 0 ACAERN Cc1cc(CO)ncc1N 222783016 344454320 /nfs/dbraw/zinc/45/43/20/344454320.db2.gz GCNKSGWEUCCGQE-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN Cn1cnc(CN[C@H]2CCCOC2)n1 222754408 344454534 /nfs/dbraw/zinc/45/45/34/344454534.db2.gz HKIBRXONOCDKHF-QMMMGPOBSA-N 0 0 196.254 0.084 10 0 ACAERN CSCC[C@H]1NC(=O)CC1=O 222851925 344454914 /nfs/dbraw/zinc/45/49/14/344454914.db2.gz TYKAIMOQQYKFKA-RXMQYKEDSA-N 0 0 173.237 0.197 10 0 ACAERN N#CNCc1cccc(N)c1 222894701 344455135 /nfs/dbraw/zinc/45/51/35/344455135.db2.gz QEEPWSISMNAYPY-UHFFFAOYSA-N 0 0 147.181 0.839 10 0 ACAERN Cc1c(CO)cccc1NN 222943726 344455373 /nfs/dbraw/zinc/45/53/73/344455373.db2.gz OEQZOPJBOBGFBN-UHFFFAOYSA-N 0 0 152.197 0.773 10 0 ACAERN CCc1nn(C)cc1NC(=O)NC 222997732 344455417 /nfs/dbraw/zinc/45/54/17/344455417.db2.gz BLIONDAXVSQTOZ-UHFFFAOYSA-N 0 0 182.227 0.734 10 0 ACAERN N[C@@]1(F)CN=CN=C1Cl 222970066 344455449 /nfs/dbraw/zinc/45/54/49/344455449.db2.gz ZGADEJMXMQUSRL-BYPYZUCNSA-N 0 0 149.556 0.290 10 0 ACAERN CC[C@@H](OC)C(=O)C=O 222958326 344455510 /nfs/dbraw/zinc/45/55/10/344455510.db2.gz IUAXFGVANDQNMF-ZCFIWIBFSA-N 0 0 130.143 0.179 10 0 ACAERN N[C@]1(F)CN=CN=C1Cl 222970120 344455698 /nfs/dbraw/zinc/45/56/98/344455698.db2.gz ZGADEJMXMQUSRL-SCSAIBSYSA-N 0 0 149.556 0.290 10 0 ACAERN O[C@H]1CCC2(CC2)OC1 223034921 344455903 /nfs/dbraw/zinc/45/59/03/344455903.db2.gz ZXKJXGGDDQUUHF-LURJTMIESA-N 0 0 128.171 0.690 10 0 ACAERN O[C@@H]1CCC2(CC2)OC1 223034861 344455885 /nfs/dbraw/zinc/45/58/85/344455885.db2.gz ZXKJXGGDDQUUHF-ZCFIWIBFSA-N 0 0 128.171 0.690 10 0 ACAERN CC1(CNS(C)(=O)=O)CC1 223041258 344455888 /nfs/dbraw/zinc/45/58/88/344455888.db2.gz GCOUHJORYPNSRY-UHFFFAOYSA-N 0 0 163.242 0.336 10 0 ACAERN CC(=O)CC(=O)Nc1cc(C)no1 223077759 344456551 /nfs/dbraw/zinc/45/65/51/344456551.db2.gz KMGFVKKISKMXPQ-UHFFFAOYSA-N 0 0 182.179 0.901 10 0 ACAERN NNCc1ncc(Cl)s1 223069375 344456601 /nfs/dbraw/zinc/45/66/01/344456601.db2.gz ZNUZABZZALDGEZ-UHFFFAOYSA-N 0 0 163.633 0.760 10 0 ACAERN [NH3+]C[C@@H](O)c1ncc(Cl)s1 223097499 344456612 /nfs/dbraw/zinc/45/66/12/344456612.db2.gz HIHKNTYYCBBBPA-GSVOUGTGSA-N 0 0 178.644 0.789 10 0 ACAERN C[C@H]1C[N@H+](C[C@H](C)C(=O)[O-])CCO1 223126243 344457225 /nfs/dbraw/zinc/45/72/25/344457225.db2.gz WLWFNYIZSGVIBX-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN C[C@H]1COCC[N@H+]1[C@H](C)CC(=O)[O-] 223154218 344457631 /nfs/dbraw/zinc/45/76/31/344457631.db2.gz VLIUTESNTYQYIB-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN N[C@@H](CO)c1ncc(Cl)s1 223209523 344457966 /nfs/dbraw/zinc/45/79/66/344457966.db2.gz BDVBISOFAWBSIW-VKHMYHEASA-N 0 0 178.644 0.789 10 0 ACAERN N[C@H](CO)c1ncc(Cl)s1 223209581 344458071 /nfs/dbraw/zinc/45/80/71/344458071.db2.gz BDVBISOFAWBSIW-GSVOUGTGSA-N 0 0 178.644 0.789 10 0 ACAERN Nc1nccnc1NCC1(CO)CC1 223253609 344458678 /nfs/dbraw/zinc/45/86/78/344458678.db2.gz XKIGBFSEUGPKRZ-UHFFFAOYSA-N 0 0 194.238 0.243 10 0 ACAERN COC(=O)/C=C1\CCC(=O)O1 223279198 344458689 /nfs/dbraw/zinc/45/86/89/344458689.db2.gz KTFOJYDEJUTJIW-SNAWJCMRSA-N 0 0 156.137 0.380 10 0 ACAERN O=C1O[C@H](CO)CN1C1CCC1 223280391 344458758 /nfs/dbraw/zinc/45/87/58/344458758.db2.gz SRYFDFHNIKQUPX-ZETCQYMHSA-N 0 0 171.196 0.352 10 0 ACAERN O=C1O[C@@H](CO)CN1C1CCC1 223280338 344458897 /nfs/dbraw/zinc/45/88/97/344458897.db2.gz SRYFDFHNIKQUPX-SSDOTTSWSA-N 0 0 171.196 0.352 10 0 ACAERN COC(=O)CNC(C)(C)C(C)(C)O 223246097 344458934 /nfs/dbraw/zinc/45/89/34/344458934.db2.gz JIQCUEXHVOMDKL-UHFFFAOYSA-N 0 0 189.255 0.299 10 0 ACAERN Nc1nccnc1NC1(CO)CCC1 223236333 344459014 /nfs/dbraw/zinc/45/90/14/344459014.db2.gz GHTFPLHFZMOEJE-UHFFFAOYSA-N 0 0 194.238 0.386 10 0 ACAERN CCOC(=O)NC1COC(=O)OC1 223294881 344459219 /nfs/dbraw/zinc/45/92/19/344459219.db2.gz QFNAADBONNJROY-UHFFFAOYSA-N 0 0 189.167 0.268 10 0 ACAERN CCN(C)S(=O)(=O)c1cc[nH]n1 223322271 344459253 /nfs/dbraw/zinc/45/92/53/344459253.db2.gz XRKRUTCWSIHTIB-UHFFFAOYSA-N 0 0 189.240 0.050 10 0 ACAERN OC[C@H](O)c1cccc([C@@H]2CO2)c1 223307009 344459299 /nfs/dbraw/zinc/45/92/99/344459299.db2.gz WKFFWFCMEYQZCG-UWVGGRQHSA-N 0 0 180.203 0.784 10 0 ACAERN CC[C@H](C)ONC(N)=O 223302966 344459364 /nfs/dbraw/zinc/45/93/64/344459364.db2.gz CKPOPSVXZZZSQD-BYPYZUCNSA-N 0 0 132.163 0.385 10 0 ACAERN CNC(=O)C[C@@H](O)C(C)C 223292477 344459419 /nfs/dbraw/zinc/45/94/19/344459419.db2.gz NMLXMDDXVANRHS-ZCFIWIBFSA-N 0 0 145.202 0.139 10 0 ACAERN CC[C@@H](C)ONC(N)=O 223302913 344459451 /nfs/dbraw/zinc/45/94/51/344459451.db2.gz CKPOPSVXZZZSQD-SCSAIBSYSA-N 0 0 132.163 0.385 10 0 ACAERN O=C1O[C@H](CO)CN1C1CCCC1 223287405 344459521 /nfs/dbraw/zinc/45/95/21/344459521.db2.gz ZSIGVSHEGGVAFH-QMMMGPOBSA-N 0 0 185.223 0.742 10 0 ACAERN C=Cc1cnc(N)c(OC)n1 223322707 344459525 /nfs/dbraw/zinc/45/95/25/344459525.db2.gz BRADGLXDJPWUHV-UHFFFAOYSA-N 0 0 151.169 0.710 10 0 ACAERN O=C1O[C@@H](CO)CN1C1CCCC1 223287347 344459571 /nfs/dbraw/zinc/45/95/71/344459571.db2.gz ZSIGVSHEGGVAFH-MRVPVSSYSA-N 0 0 185.223 0.742 10 0 ACAERN C[C@@H](O)C[C@H]1CCC(=O)N1 223411835 344459894 /nfs/dbraw/zinc/45/98/94/344459894.db2.gz DYIVOQJKTPHPIQ-PHDIDXHHSA-N 0 0 143.186 0.036 10 0 ACAERN NC(=O)CC1CCC(=O)CC1 223373172 344460078 /nfs/dbraw/zinc/46/00/78/344460078.db2.gz ZWDYVFOPARIPGE-UHFFFAOYSA-N 0 0 155.197 0.621 10 0 ACAERN C[C@H](O)[C@@H](C)[C@@H]1CSCC1=O 223388094 344460126 /nfs/dbraw/zinc/46/01/26/344460126.db2.gz WYNXSVRSPZIORI-VQVTYTSYSA-N 0 0 174.265 0.935 10 0 ACAERN C[C@H](O)C[C@H]1CCC(=O)N1 223411783 344460177 /nfs/dbraw/zinc/46/01/77/344460177.db2.gz DYIVOQJKTPHPIQ-NTSWFWBYSA-N 0 0 143.186 0.036 10 0 ACAERN C[C@H](O)C[C@@H]1CCC(=O)N1 223411671 344460202 /nfs/dbraw/zinc/46/02/02/344460202.db2.gz DYIVOQJKTPHPIQ-WDSKDSINSA-N 0 0 143.186 0.036 10 0 ACAERN O=CN[C@H]1CCSC1 223436185 344460205 /nfs/dbraw/zinc/46/02/05/344460205.db2.gz VGCLVZIEXJRHRF-YFKPBYRVSA-N 0 0 131.200 0.238 10 0 ACAERN O=CN[C@@H]1CCSC1 223436133 344460225 /nfs/dbraw/zinc/46/02/25/344460225.db2.gz VGCLVZIEXJRHRF-RXMQYKEDSA-N 0 0 131.200 0.238 10 0 ACAERN C[C@@H](O)C[C@@H]1CCC(=O)N1 223411723 344460276 /nfs/dbraw/zinc/46/02/76/344460276.db2.gz DYIVOQJKTPHPIQ-RITPCOANSA-N 0 0 143.186 0.036 10 0 ACAERN C[C@H](O)[C@H](C)[C@@H]1CSCC1=O 223388161 344460309 /nfs/dbraw/zinc/46/03/09/344460309.db2.gz WYNXSVRSPZIORI-ACZMJKKPSA-N 0 0 174.265 0.935 10 0 ACAERN OCCC[C@@H](CO)n1cccc1 223446864 344460372 /nfs/dbraw/zinc/46/03/72/344460372.db2.gz KZFNPOVSSUONPT-VIFPVBQESA-N 0 0 169.224 0.794 10 0 ACAERN CCCC[C@@H](O)C(=O)O[C@H](C)O 223567414 344460683 /nfs/dbraw/zinc/46/06/83/344460683.db2.gz MPVOIKMDUZHBIQ-RNFRBKRXSA-N 0 0 176.212 0.419 10 0 ACAERN COc1ccc(C)c(CO)n1 223619173 344460727 /nfs/dbraw/zinc/46/07/27/344460727.db2.gz AXXNTOOBEYKLEX-UHFFFAOYSA-N 0 0 153.181 0.891 10 0 ACAERN CCCC[C@@H](O)C(=O)O[C@@H](C)O 223567334 344460740 /nfs/dbraw/zinc/46/07/40/344460740.db2.gz MPVOIKMDUZHBIQ-NKWVEPMBSA-N 0 0 176.212 0.419 10 0 ACAERN CCCC[C@H](O)C(=O)O[C@H](C)O 223567373 344460813 /nfs/dbraw/zinc/46/08/13/344460813.db2.gz MPVOIKMDUZHBIQ-RQJHMYQMSA-N 0 0 176.212 0.419 10 0 ACAERN CC1(CNC(=O)[C@H]2CNC(=O)C2)CC1 223637944 344460820 /nfs/dbraw/zinc/46/08/20/344460820.db2.gz RKCXFNJZFCWACU-SSDOTTSWSA-N 0 0 196.250 0.039 10 0 ACAERN CCN1CCOC[C@@H]1F 223592895 344460823 /nfs/dbraw/zinc/46/08/23/344460823.db2.gz LZTXDWBZDAXKCK-ZCFIWIBFSA-N 0 0 133.166 0.634 10 0 ACAERN CCN1CCOC[C@H]1F 223592945 344460850 /nfs/dbraw/zinc/46/08/50/344460850.db2.gz LZTXDWBZDAXKCK-LURJTMIESA-N 0 0 133.166 0.634 10 0 ACAERN CCCC[C@H](O)C(=O)O[C@@H](C)O 223567294 344460969 /nfs/dbraw/zinc/46/09/69/344460969.db2.gz MPVOIKMDUZHBIQ-BQBZGAKWSA-N 0 0 176.212 0.419 10 0 ACAERN CC(=O)NC1=CC=C(C)CN1O 223592845 344460984 /nfs/dbraw/zinc/46/09/84/344460984.db2.gz OMNSTGJPOHNONJ-UHFFFAOYSA-N 0 0 168.196 0.615 10 0 ACAERN CNC(=O)N[C@@H]1CCCC[C@@H]1CO 223663908 344461311 /nfs/dbraw/zinc/46/13/11/344461311.db2.gz GGSVSFJPTRJUAB-HTQZYQBOSA-N 0 0 186.255 0.467 10 0 ACAERN CNC(=O)N[C@@H]1CCCC[C@H]1CO 223664037 344461390 /nfs/dbraw/zinc/46/13/90/344461390.db2.gz GGSVSFJPTRJUAB-JGVFFNPUSA-N 0 0 186.255 0.467 10 0 ACAERN CNC(=O)N[C@H]1CCCC[C@@H]1CO 223663987 344461471 /nfs/dbraw/zinc/46/14/71/344461471.db2.gz GGSVSFJPTRJUAB-SFYZADRCSA-N 0 0 186.255 0.467 10 0 ACAERN CNC(=O)N[C@H]1CCCC[C@H]1CO 223664098 344461501 /nfs/dbraw/zinc/46/15/01/344461501.db2.gz GGSVSFJPTRJUAB-YUMQZZPRSA-N 0 0 186.255 0.467 10 0 ACAERN Cc1ccnc(C2=NCCN2)c1 223660811 344461557 /nfs/dbraw/zinc/46/15/57/344461557.db2.gz RGUQBSPJVQPZGY-UHFFFAOYSA-N 0 0 161.208 0.740 10 0 ACAERN CNC(=O)C(C)(C)F 223681972 344461859 /nfs/dbraw/zinc/46/18/59/344461859.db2.gz DKEHAPXNDDZPBF-UHFFFAOYSA-N 0 0 119.139 0.481 10 0 ACAERN Cc1cc(N2CCC2)ncn1 223674442 344461915 /nfs/dbraw/zinc/46/19/15/344461915.db2.gz PYFPLDFUEYWIHM-UHFFFAOYSA-N 0 0 149.197 0.995 10 0 ACAERN CNC(=O)Nc1ccc(=O)[nH]c1 223699627 344461958 /nfs/dbraw/zinc/46/19/58/344461958.db2.gz MEGZKEHLSZDHAJ-UHFFFAOYSA-N 0 0 167.168 0.126 10 0 ACAERN Nc1cc(N)nc(Cl)c1 223711663 344462281 /nfs/dbraw/zinc/46/22/81/344462281.db2.gz GNSABFRTUHJSLD-UHFFFAOYSA-N 0 0 143.577 0.899 10 0 ACAERN CNC(=O)c1nn2c(c1C)OCCC2 223770685 344463176 /nfs/dbraw/zinc/46/31/76/344463176.db2.gz HOMCIZZGXZCSOU-UHFFFAOYSA-N 0 0 195.222 0.334 10 0 ACAERN NC(=O)[C@@H]1CCCN1[C@@H]1CCCC1=O 223755055 344463257 /nfs/dbraw/zinc/46/32/57/344463257.db2.gz UDMIHOLMUUHTFC-SFYZADRCSA-N 0 0 196.250 0.058 10 0 ACAERN C[C@H](O)C[N@@H+]1C[C@@H](C)[C@@H](C(=O)[O-])C1 223830157 344463736 /nfs/dbraw/zinc/46/37/36/344463736.db2.gz DFYUBWFUOZEGAU-CSMHCCOUSA-N 0 0 187.239 0.020 10 0 ACAERN CC(=O)C(=O)N1C[C@H](C)O[C@H](C)C1 223794636 344463767 /nfs/dbraw/zinc/46/37/67/344463767.db2.gz JSEZLLITLBXQTE-KNVOCYPGSA-N 0 0 185.223 0.211 10 0 ACAERN C[C@@H]1COCC[C@@H]1CO 223874733 344464098 /nfs/dbraw/zinc/46/40/98/344464098.db2.gz IPMLHHWHJZFCKP-RNFRBKRXSA-N 0 0 130.187 0.651 10 0 ACAERN OCc1cn(-c2ccccc2O)nn1 223897478 344464235 /nfs/dbraw/zinc/46/42/35/344464235.db2.gz RFYAJUHFDLUIKP-UHFFFAOYSA-N 0 0 191.190 0.465 10 0 ACAERN C[C@H]1COCC[C@@H]1CO 223874788 344464241 /nfs/dbraw/zinc/46/42/41/344464241.db2.gz IPMLHHWHJZFCKP-NKWVEPMBSA-N 0 0 130.187 0.651 10 0 ACAERN C[C@H]1COCC[C@H]1CO 223874888 344464315 /nfs/dbraw/zinc/46/43/15/344464315.db2.gz IPMLHHWHJZFCKP-BQBZGAKWSA-N 0 0 130.187 0.651 10 0 ACAERN C[C@@H]1COCC[C@H]1CO 223874844 344464339 /nfs/dbraw/zinc/46/43/39/344464339.db2.gz IPMLHHWHJZFCKP-RQJHMYQMSA-N 0 0 130.187 0.651 10 0 ACAERN CCOC(=O)[C@H]1CCNC(=S)C1 223963636 344464608 /nfs/dbraw/zinc/46/46/08/344464608.db2.gz YZXOURBAYLIDFI-LURJTMIESA-N 0 0 187.264 0.877 10 0 ACAERN C[C@H]1CCC[N@H+](C)[C@@H]1C(=O)[O-] 223988732 344464710 /nfs/dbraw/zinc/46/47/10/344464710.db2.gz VTTHLLTXRBAJTF-BQBZGAKWSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@@H]1CCC[N@H+](C)[C@@H]1C(=O)[O-] 223988677 344464716 /nfs/dbraw/zinc/46/47/16/344464716.db2.gz VTTHLLTXRBAJTF-RQJHMYQMSA-N 0 0 157.213 0.801 10 0 ACAERN CCOC(=O)[C@@H]1CCNC(=S)C1 223963567 344464917 /nfs/dbraw/zinc/46/49/17/344464917.db2.gz YZXOURBAYLIDFI-ZCFIWIBFSA-N 0 0 187.264 0.877 10 0 ACAERN C[C@]1(c2ccccc2)NCC(=O)N1 223945256 344464927 /nfs/dbraw/zinc/46/49/27/344464927.db2.gz ROHSGLVUOXBWMO-JTQLQIEISA-N 0 0 176.219 0.579 10 0 ACAERN O[C@@H]1CCOc2ncsc21 223933433 344464934 /nfs/dbraw/zinc/46/49/34/344464934.db2.gz DACBRWLHVMIACW-SCSAIBSYSA-N 0 0 157.194 0.959 10 0 ACAERN CCNC(=O)CC(C)(C)O 223962986 344464951 /nfs/dbraw/zinc/46/49/51/344464951.db2.gz GLXNQXMCSIORCP-UHFFFAOYSA-N 0 0 145.202 0.284 10 0 ACAERN COC(=O)C1=CCCc2c1cnn2C 223980844 344464977 /nfs/dbraw/zinc/46/49/77/344464977.db2.gz GVNFTSSZWBBSCP-UHFFFAOYSA-N 0 0 192.218 0.923 10 0 ACAERN C[C@@]1(c2ccccc2)NCC(=O)N1 223945317 344465001 /nfs/dbraw/zinc/46/50/01/344465001.db2.gz ROHSGLVUOXBWMO-SNVBAGLBSA-N 0 0 176.219 0.579 10 0 ACAERN COC(C)(C)C(=O)NCC1CC1 224035664 344465142 /nfs/dbraw/zinc/46/51/42/344465142.db2.gz TZGHRGUIQKBALE-UHFFFAOYSA-N 0 0 171.240 0.938 10 0 ACAERN COCCN(C)C(=O)C(C)(C)OC 224021761 344465466 /nfs/dbraw/zinc/46/54/66/344465466.db2.gz NHFWJWNRIPGJKP-UHFFFAOYSA-N 0 0 189.255 0.516 10 0 ACAERN COC[C@@H](C)NC(=O)C(C)(C)OC 223993705 344465162 /nfs/dbraw/zinc/46/51/62/344465162.db2.gz MUKRJANNOCHTBY-SSDOTTSWSA-N 0 0 189.255 0.563 10 0 ACAERN COC(C)(C)C(=O)NCc1cc[nH]n1 224040029 344465310 /nfs/dbraw/zinc/46/53/10/344465310.db2.gz HYXDJXYKSXXTMW-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN COC(C)(C)C(=O)NCCSC 223999873 344465319 /nfs/dbraw/zinc/46/53/19/344465319.db2.gz ACPMYYRGUAYTBE-UHFFFAOYSA-N 0 0 191.296 0.891 10 0 ACAERN COC(C)(C)C(=O)Nc1ccn(C)n1 224003293 344465421 /nfs/dbraw/zinc/46/54/21/344465421.db2.gz ZVOVHWKBJVUCRY-UHFFFAOYSA-N 0 0 197.238 0.784 10 0 ACAERN COC[C@H](C)NC(=O)C(C)(C)OC 223993751 344465427 /nfs/dbraw/zinc/46/54/27/344465427.db2.gz MUKRJANNOCHTBY-ZETCQYMHSA-N 0 0 189.255 0.563 10 0 ACAERN COCCNC(=O)C(C)(C)OC 224030177 344465456 /nfs/dbraw/zinc/46/54/56/344465456.db2.gz WJEWIJJEZJNLRS-UHFFFAOYSA-N 0 0 175.228 0.174 10 0 ACAERN CCCNC(=O)C(C)(C)OC 224031377 344465475 /nfs/dbraw/zinc/46/54/75/344465475.db2.gz HRROVIKVEZDGDM-UHFFFAOYSA-N 0 0 159.229 0.938 10 0 ACAERN COCCCNC(=O)C(C)(C)OC 224030902 344465481 /nfs/dbraw/zinc/46/54/81/344465481.db2.gz HKYZZKJSIDCUEJ-UHFFFAOYSA-N 0 0 189.255 0.564 10 0 ACAERN 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/nfs/dbraw/zinc/47/31/24/344473124.db2.gz FKRRLYNLYNSHTR-UHNVWZDZSA-N 0 0 185.252 0.189 10 0 ACAERN Nc1[nH]c(=O)[nH]c1[C@H]1CCSC1 224737753 344473137 /nfs/dbraw/zinc/47/31/37/344473137.db2.gz FKRRLYNLYNSHTR-CRCLSJGQSA-N 0 0 185.252 0.189 10 0 ACAERN CNC(=O)N[C@@H]1CCC[C@H](O)C1 224733243 344473141 /nfs/dbraw/zinc/47/31/41/344473141.db2.gz AIILBSXZQLVDQZ-RQJHMYQMSA-N 0 0 172.228 0.219 10 0 ACAERN Nc1[nH]c(=O)[nH]c1[C@H]1CCSC1 224737797 344473147 /nfs/dbraw/zinc/47/31/47/344473147.db2.gz FKRRLYNLYNSHTR-WHFBIAKZSA-N 0 0 185.252 0.189 10 0 ACAERN CC(=O)NOCC1CC1 224744472 344473149 /nfs/dbraw/zinc/47/31/49/344473149.db2.gz LDJIBLKHTWCQKX-UHFFFAOYSA-N 0 0 129.159 0.464 10 0 ACAERN Cn1c([C@@H]2CCSC2)c(N)[nH]c1=O 224738453 344473161 /nfs/dbraw/zinc/47/31/61/344473161.db2.gz WLWQTDXIROSXRO-RITPCOANSA-N 0 0 199.279 0.531 10 0 ACAERN Nc1[nH]c(=O)[nH]c1[C@@H]1CCSC1 224737661 344473185 /nfs/dbraw/zinc/47/31/85/344473185.db2.gz FKRRLYNLYNSHTR-RFZPGFLSSA-N 0 0 185.252 0.189 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@H](O)C1 224733289 344473202 /nfs/dbraw/zinc/47/32/02/344473202.db2.gz AIILBSXZQLVDQZ-BQBZGAKWSA-N 0 0 172.228 0.219 10 0 ACAERN CCONC(=O)c1cc(O)ccc1O 224752356 344473207 /nfs/dbraw/zinc/47/32/07/344473207.db2.gz NMZFDNALRPVZPF-UHFFFAOYSA-N 0 0 197.190 0.779 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@@H](O)C1 224733191 344473272 /nfs/dbraw/zinc/47/32/72/344473272.db2.gz AIILBSXZQLVDQZ-NKWVEPMBSA-N 0 0 172.228 0.219 10 0 ACAERN COc1cnnc(N)c1 224783867 344473350 /nfs/dbraw/zinc/47/33/50/344473350.db2.gz LRHCGQKBWPYXRO-UHFFFAOYSA-N 0 0 125.131 0.067 10 0 ACAERN N#Cc1ccc2c(c1)[C@H](O)C(=O)N2 224820541 344473393 /nfs/dbraw/zinc/47/33/93/344473393.db2.gz LPZIXGHCYKMDTE-QMMMGPOBSA-N 0 0 174.159 0.544 10 0 ACAERN N#Cc1ccc2c(c1)[C@@H](O)C(=O)N2 224820587 344473416 /nfs/dbraw/zinc/47/34/16/344473416.db2.gz LPZIXGHCYKMDTE-MRVPVSSYSA-N 0 0 174.159 0.544 10 0 ACAERN CCO[C@@H](C(=O)NC)C(C)C 224788347 344473552 /nfs/dbraw/zinc/47/35/52/344473552.db2.gz MXHDKQGKEZQUCG-SSDOTTSWSA-N 0 0 159.229 0.794 10 0 ACAERN CC1(CNC(N)=O)CC1 224789534 344473582 /nfs/dbraw/zinc/47/35/82/344473582.db2.gz GNUCFKBLWODPNU-UHFFFAOYSA-N 0 0 128.175 0.455 10 0 ACAERN Cc1[nH]cc2c1C(=O)N[C@H](C)C2 224833064 344473657 /nfs/dbraw/zinc/47/36/57/344473657.db2.gz TVFVIBRKQZWKBV-RXMQYKEDSA-N 0 0 164.208 0.998 10 0 ACAERN Cc1[nH]cc2c1C(=O)N[C@@H](C)C2 224833015 344473678 /nfs/dbraw/zinc/47/36/78/344473678.db2.gz TVFVIBRKQZWKBV-YFKPBYRVSA-N 0 0 164.208 0.998 10 0 ACAERN CNC(=O)C(C)(C)OC(C)C 224799081 344473700 /nfs/dbraw/zinc/47/37/00/344473700.db2.gz IDIBVQPZYALBDX-UHFFFAOYSA-N 0 0 159.229 0.936 10 0 ACAERN CCO[C@H](C(=O)NC)C(C)C 224788298 344473742 /nfs/dbraw/zinc/47/37/42/344473742.db2.gz MXHDKQGKEZQUCG-ZETCQYMHSA-N 0 0 159.229 0.794 10 0 ACAERN O=C1CCCN([C@@H]2CCCOC2)C1 224853755 344473907 /nfs/dbraw/zinc/47/39/07/344473907.db2.gz PUXUFHUTQHRRFW-SECBINFHSA-N 0 0 183.251 0.830 10 0 ACAERN Cc1nnc(-c2cn[nH]n2)o1 224921787 344473959 /nfs/dbraw/zinc/47/39/59/344473959.db2.gz HHJRTDLIEYMKAL-UHFFFAOYSA-N 0 0 151.129 0.163 10 0 ACAERN O=C1CCCN([C@H]2CCCOC2)C1 224853808 344474044 /nfs/dbraw/zinc/47/40/44/344474044.db2.gz PUXUFHUTQHRRFW-VIFPVBQESA-N 0 0 183.251 0.830 10 0 ACAERN CC1(C)Cn2ncc(N)c2CO1 224855459 344474078 /nfs/dbraw/zinc/47/40/78/344474078.db2.gz HKRKOTHLMSFEIG-UHFFFAOYSA-N 0 0 167.212 0.774 10 0 ACAERN O=CNC1CCC(CO)CC1 224869632 344474084 /nfs/dbraw/zinc/47/40/84/344474084.db2.gz CVHNZKAUXCPQPH-UHFFFAOYSA-N 0 0 157.213 0.284 10 0 ACAERN C[C@H]1Cn2ncc(N)c2[C@H](C)O1 224863627 344474099 /nfs/dbraw/zinc/47/40/99/344474099.db2.gz VWBYBRRLUWHFAM-WDSKDSINSA-N 0 0 167.212 0.945 10 0 ACAERN C[C@H]1Cn2ncc(N)c2[C@@H](C)O1 224863659 344474142 /nfs/dbraw/zinc/47/41/42/344474142.db2.gz VWBYBRRLUWHFAM-NTSWFWBYSA-N 0 0 167.212 0.945 10 0 ACAERN Nc1cnccc1C(=O)N1CCC1 224920811 344474220 /nfs/dbraw/zinc/47/42/20/344474220.db2.gz OWIBAKWNHGQPOS-UHFFFAOYSA-N 0 0 177.207 0.510 10 0 ACAERN O=C([O-])C1([NH2+][C@H]2CCCOC2)CCC1 224934039 344474540 /nfs/dbraw/zinc/47/45/40/344474540.db2.gz AKTRQBRBPBRLBV-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN O=C([O-])C1([NH2+][C@@H]2CCCOC2)CCC1 224933996 344474578 /nfs/dbraw/zinc/47/45/78/344474578.db2.gz AKTRQBRBPBRLBV-MRVPVSSYSA-N 0 0 199.250 0.762 10 0 ACAERN Cc1cncc(CC(N)=O)c1 224931532 344474838 /nfs/dbraw/zinc/47/48/38/344474838.db2.gz HXRZLRVKDZRIQL-UHFFFAOYSA-N 0 0 150.181 0.418 10 0 ACAERN CC(=O)[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)[O-])C1 224940169 344474847 /nfs/dbraw/zinc/47/48/47/344474847.db2.gz LVGZNZNBXLEFKZ-IONNQARKSA-N 0 0 199.250 0.761 10 0 ACAERN CC(F)(F)CNC=O 224974580 344475031 /nfs/dbraw/zinc/47/50/31/344475031.db2.gz OOFLOXSZRGFBPF-UHFFFAOYSA-N 0 0 123.102 0.388 10 0 ACAERN NN1CCC2(CCC2)C1 224962369 344475127 /nfs/dbraw/zinc/47/51/27/344475127.db2.gz ABRMUUJHSVTQTJ-UHFFFAOYSA-N 0 0 126.203 0.736 10 0 ACAERN CCC(F)(F)CNC=O 224976414 344475175 /nfs/dbraw/zinc/47/51/75/344475175.db2.gz ADNLHRCTUGKKAB-UHFFFAOYSA-N 0 0 137.129 0.778 10 0 ACAERN NC(=O)c1cc2ncnc(Cl)c2o1 224970665 344475259 /nfs/dbraw/zinc/47/52/59/344475259.db2.gz ZDHZOJIBGRIDEW-UHFFFAOYSA-N 0 0 197.581 0.975 10 0 ACAERN Nc1ccc(N)c(F)c1N 225009925 344475612 /nfs/dbraw/zinc/47/56/12/344475612.db2.gz FYDDXNPPTXEIGE-UHFFFAOYSA-N 0 0 141.149 0.572 10 0 ACAERN Cc1cc(C)c(C(N)=O)cc1N 225020380 344475640 /nfs/dbraw/zinc/47/56/40/344475640.db2.gz LZYWHZFBHHOUQV-UHFFFAOYSA-N 0 0 164.208 0.985 10 0 ACAERN CC[C@H](C)N1C(=O)[C@H](C)N[C@@H]1C 225024265 344475667 /nfs/dbraw/zinc/47/56/67/344475667.db2.gz XMOLYBHSNIZWDT-FXQIFTODSA-N 0 0 170.256 0.951 10 0 ACAERN O=C1NC(=S)NC1=Cc1ccc[nH]1 225073520 344476175 /nfs/dbraw/zinc/47/61/75/344476175.db2.gz NJOBKVUXFXEMQE-XQRVVYSFSA-N 0 0 193.231 0.360 10 0 ACAERN Cc1nc(NC(N)=O)cs1 225088216 344476202 /nfs/dbraw/zinc/47/62/02/344476202.db2.gz JBXJHAOKHUEVIT-UHFFFAOYSA-N 0 0 157.198 0.942 10 0 ACAERN CN1CCO[C@H](C(F)(F)F)C1 225070459 344476210 /nfs/dbraw/zinc/47/62/10/344476210.db2.gz WNVDCNRTXADRQK-YFKPBYRVSA-N 0 0 169.146 0.879 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H](C)C2CC2)C1=O 225098548 344476410 /nfs/dbraw/zinc/47/64/10/344476410.db2.gz YDAGSSRESDWGOT-RNJXMRFFSA-N 0 0 182.267 0.951 10 0 ACAERN C[C@H]1CC(=O)N(CC(=O)N(C)C)[C@@H]1C 225148035 344477282 /nfs/dbraw/zinc/47/72/82/344477282.db2.gz UQMSHKWIMJHZRO-JGVFFNPUSA-N 0 0 198.266 0.332 10 0 ACAERN C[C@H]1CC(C)(C)N(CC(N)=O)C1=O 225165340 344477402 /nfs/dbraw/zinc/47/74/02/344477402.db2.gz ZFGQFZRSFPQUDT-LURJTMIESA-N 0 0 184.239 0.119 10 0 ACAERN C[C@H]1CC(=O)N(CC(=O)N(C)C)[C@H]1C 225148112 344477478 /nfs/dbraw/zinc/47/74/78/344477478.db2.gz UQMSHKWIMJHZRO-YUMQZZPRSA-N 0 0 198.266 0.332 10 0 ACAERN C[C@@H]1CC(=O)N(CC(=O)N(C)C)[C@@H]1C 225148003 344477604 /nfs/dbraw/zinc/47/76/04/344477604.db2.gz UQMSHKWIMJHZRO-HTQZYQBOSA-N 0 0 198.266 0.332 10 0 ACAERN CC(C)(NC=O)C1CC1 225164320 344477632 /nfs/dbraw/zinc/47/76/32/344477632.db2.gz MKVNXRWFYUTGLR-UHFFFAOYSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@H]1[C@H](C)CC(=O)N1CC(=O)N(C)C 225148073 344477641 /nfs/dbraw/zinc/47/76/41/344477641.db2.gz UQMSHKWIMJHZRO-SFYZADRCSA-N 0 0 198.266 0.332 10 0 ACAERN CC1CC(NN)C1 225167014 344477877 /nfs/dbraw/zinc/47/78/77/344477877.db2.gz HSECJZOSVXXVAK-UHFFFAOYSA-N 0 0 100.165 0.248 10 0 ACAERN O=c1[nH]cc(O)cc1F 225194467 344477967 /nfs/dbraw/zinc/47/79/67/344477967.db2.gz VYRKOJDJDPYNQF-UHFFFAOYSA-N 0 0 129.090 0.220 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H]1C[C@H]1C 225239755 344478341 /nfs/dbraw/zinc/47/83/41/344478341.db2.gz QEJIURIQRGPXEV-DSYKOEDSSA-N 0 0 154.213 0.173 10 0 ACAERN C[C@@H]1NCN([C@H]2C[C@@H]2C)C1=O 225234484 344478365 /nfs/dbraw/zinc/47/83/65/344478365.db2.gz HYQQBJOQLVSDQV-ACZMJKKPSA-N 0 0 154.213 0.173 10 0 ACAERN CC(C)[C@@H]1NCN([C@H]2C[C@@H]2C)C1=O 225239650 344478431 /nfs/dbraw/zinc/47/84/31/344478431.db2.gz WYFGGLLTFZDFBO-CIUDSAMLSA-N 0 0 182.267 0.809 10 0 ACAERN C[C@@H]1NCN([C@@H]2C[C@H]2C)C1=O 225234525 344478442 /nfs/dbraw/zinc/47/84/42/344478442.db2.gz HYQQBJOQLVSDQV-DSYKOEDSSA-N 0 0 154.213 0.173 10 0 ACAERN C[C@@H]1NCN([C@@H]2C[C@@H]2C)C1=O 225234562 344478491 /nfs/dbraw/zinc/47/84/91/344478491.db2.gz HYQQBJOQLVSDQV-LYFYHCNISA-N 0 0 154.213 0.173 10 0 ACAERN CC(C)[C@@H]1NCN([C@@H]2C[C@@H]2C)C1=O 225239607 344478501 /nfs/dbraw/zinc/47/85/01/344478501.db2.gz WYFGGLLTFZDFBO-YIZRAAEISA-N 0 0 182.267 0.809 10 0 ACAERN C[C@H]1NC2(CC2)C(=O)N1[C@@H]1C[C@H]1C 225235797 344478510 /nfs/dbraw/zinc/47/85/10/344478510.db2.gz FAPKKIQMVCFJDN-GJMOJQLCSA-N 0 0 180.251 0.705 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H]1C[C@H]1C 225239685 344478544 /nfs/dbraw/zinc/47/85/44/344478544.db2.gz QEJIURIQRGPXEV-VQVTYTSYSA-N 0 0 154.213 0.173 10 0 ACAERN C[C@@H]1NCN([C@H]2C[C@H]2C)C1=O 225234450 344478577 /nfs/dbraw/zinc/47/85/77/344478577.db2.gz HYQQBJOQLVSDQV-VQVTYTSYSA-N 0 0 154.213 0.173 10 0 ACAERN C[C@H]1NC2(CC2)C(=O)N1[C@H]1C[C@H]1C 225235723 344478639 /nfs/dbraw/zinc/47/86/39/344478639.db2.gz FAPKKIQMVCFJDN-CSMHCCOUSA-N 0 0 180.251 0.705 10 0 ACAERN CC(C)(C)[C@H](CO)NC=O 225210340 344478655 /nfs/dbraw/zinc/47/86/55/344478655.db2.gz YOBGFLOEUYEUEW-LURJTMIESA-N 0 0 145.202 0.139 10 0 ACAERN C[C@@H]1NCN([C@H]2CCC[C@@H]2C)C1=O 225259395 344478883 /nfs/dbraw/zinc/47/88/83/344478883.db2.gz BSSBELHOGWWRNT-CIUDSAMLSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCN([C@H]2CCC[C@H]2C)C1=O 225259346 344478948 /nfs/dbraw/zinc/47/89/48/344478948.db2.gz BSSBELHOGWWRNT-VGMNWLOBSA-N 0 0 182.267 0.953 10 0 ACAERN CC1(O)CN([C@H]2CCCOC2)C1 225277050 344478999 /nfs/dbraw/zinc/47/89/99/344478999.db2.gz OABGOJZAPLDQHQ-QMMMGPOBSA-N 0 0 171.240 0.232 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H]1CCC[C@H]1C 225263831 344479017 /nfs/dbraw/zinc/47/90/17/344479017.db2.gz RGVVULHVYFARTQ-HRDYMLBCSA-N 0 0 182.267 0.953 10 0 ACAERN COC(=O)N1CC(F)C1 225245264 344479053 /nfs/dbraw/zinc/47/90/53/344479053.db2.gz YWBOELLNAOEUMA-UHFFFAOYSA-N 0 0 133.122 0.407 10 0 ACAERN C[C@@H]1NCN([C@@H]2CCC[C@@H]2C)C1=O 225259475 344479056 /nfs/dbraw/zinc/47/90/56/344479056.db2.gz BSSBELHOGWWRNT-XHNCKOQMSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCN([C@@H]2CCC[C@H]2C)C1=O 225259439 344479063 /nfs/dbraw/zinc/47/90/63/344479063.db2.gz BSSBELHOGWWRNT-HRDYMLBCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H]1CCC[C@H]1C 225263770 344479229 /nfs/dbraw/zinc/47/92/29/344479229.db2.gz RGVVULHVYFARTQ-VGMNWLOBSA-N 0 0 182.267 0.953 10 0 ACAERN NCc1ncn([C@H]2CCCOC2)n1 225302616 344479526 /nfs/dbraw/zinc/47/95/26/344479526.db2.gz PKOZHGMKVFAYQJ-ZETCQYMHSA-N 0 0 182.227 0.088 10 0 ACAERN NCc1ncn([C@@H]2CCCOC2)n1 225302576 344479681 /nfs/dbraw/zinc/47/96/81/344479681.db2.gz PKOZHGMKVFAYQJ-SSDOTTSWSA-N 0 0 182.227 0.088 10 0 ACAERN O=Cc1cn([C@@H]2CCCOC2)nn1 225351267 344479853 /nfs/dbraw/zinc/47/98/53/344479853.db2.gz IWOUGMLPNRKERN-MRVPVSSYSA-N 0 0 181.195 0.442 10 0 ACAERN Cc1c(N)nnn1[C@H]1CCCOC1 225352448 344479926 /nfs/dbraw/zinc/47/99/26/344479926.db2.gz MZKCBTFDSOYSQC-ZETCQYMHSA-N 0 0 182.227 0.520 10 0 ACAERN Cc1ccc(C)n1C[C@@H](O)CCO 225327347 344479939 /nfs/dbraw/zinc/47/99/39/344479939.db2.gz AFJOCPIRXVAUGN-JTQLQIEISA-N 0 0 183.251 0.848 10 0 ACAERN Cc1c(N)nnn1[C@@H]1CCCOC1 225352412 344480109 /nfs/dbraw/zinc/48/01/09/344480109.db2.gz MZKCBTFDSOYSQC-SSDOTTSWSA-N 0 0 182.227 0.520 10 0 ACAERN O=C1NCCC[C@@H]1[C@@H]1CCCOC1 225391287 344480197 /nfs/dbraw/zinc/48/01/97/344480197.db2.gz MZNIGSLEIONSON-RKDXNWHRSA-N 0 0 183.251 0.939 10 0 ACAERN O=C1NCC[C@@H]1[C@@H]1CCCOC1 225391446 344480294 /nfs/dbraw/zinc/48/02/94/344480294.db2.gz BXVJWVSIXIQGOP-HTQZYQBOSA-N 0 0 169.224 0.549 10 0 ACAERN O=C1NCCC[C@H]1[C@H]1CCCOC1 225391410 344480318 /nfs/dbraw/zinc/48/03/18/344480318.db2.gz MZNIGSLEIONSON-IUCAKERBSA-N 0 0 183.251 0.939 10 0 ACAERN O=C1NCC[C@H]1[C@H]1CCCOC1 225391474 344480379 /nfs/dbraw/zinc/48/03/79/344480379.db2.gz BXVJWVSIXIQGOP-YUMQZZPRSA-N 0 0 169.224 0.549 10 0 ACAERN O=C1NCCC[C@@H]1[C@H]1CCCOC1 225391371 344480413 /nfs/dbraw/zinc/48/04/13/344480413.db2.gz MZNIGSLEIONSON-DTWKUNHWSA-N 0 0 183.251 0.939 10 0 ACAERN O=C1NCC[C@H]1[C@@H]1CCCOC1 225391460 344480427 /nfs/dbraw/zinc/48/04/27/344480427.db2.gz BXVJWVSIXIQGOP-SFYZADRCSA-N 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APEUOCJCRRZEBL-UHFFFAOYSA-N 0 0 159.229 0.795 10 0 ACAERN NC(=S)[C@@H]1CCCCO1 225423456 344481073 /nfs/dbraw/zinc/48/10/73/344481073.db2.gz KWICKLZKONNHIZ-YFKPBYRVSA-N 0 0 145.227 0.842 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)[C@@H](C)[NH3+] 225464310 344481568 /nfs/dbraw/zinc/48/15/68/344481568.db2.gz WBEMBYHBAXWIPS-VQVTYTSYSA-N 0 0 156.229 0.248 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)C(C)(C)[NH3+] 225463402 344481623 /nfs/dbraw/zinc/48/16/23/344481623.db2.gz YRSMOOGYIHQSRJ-RQJHMYQMSA-N 0 0 170.256 0.638 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)[C@H](C)[NH3+] 225463356 344481695 /nfs/dbraw/zinc/48/16/95/344481695.db2.gz WBEMBYHBAXWIPS-LYFYHCNISA-N 0 0 156.229 0.248 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)C(C)(C)[NH3+] 225463503 344481705 /nfs/dbraw/zinc/48/17/05/344481705.db2.gz YRSMOOGYIHQSRJ-NKWVEPMBSA-N 0 0 170.256 0.638 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)[C@@H](C)[NH3+] 225464381 344481836 /nfs/dbraw/zinc/48/18/36/344481836.db2.gz WBEMBYHBAXWIPS-DSYKOEDSSA-N 0 0 156.229 0.248 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)[C@@H](C)[NH3+] 225464279 344481852 /nfs/dbraw/zinc/48/18/52/344481852.db2.gz WBEMBYHBAXWIPS-QYNIQEEDSA-N 0 0 156.229 0.248 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)C(C)(C)[NH3+] 225463439 344481900 /nfs/dbraw/zinc/48/19/00/344481900.db2.gz YRSMOOGYIHQSRJ-BQBZGAKWSA-N 0 0 170.256 0.638 10 0 ACAERN CN1CCO[C@H]([C@@H](O)C2CCC2)C1 225529567 344482747 /nfs/dbraw/zinc/48/27/47/344482747.db2.gz HOZUEGKEEZQPKZ-UWVGGRQHSA-N 0 0 185.267 0.478 10 0 ACAERN O=C(N[C@@H]1CCCC1=O)C1CC1 225528908 344482783 /nfs/dbraw/zinc/48/27/83/344482783.db2.gz ZVQCOBMZUICZCG-SSDOTTSWSA-N 0 0 167.208 0.634 10 0 ACAERN CC(C)S(=O)(=O)N1CCC1 225557482 344482793 /nfs/dbraw/zinc/48/27/93/344482793.db2.gz KDKKHAQRPQDISK-UHFFFAOYSA-N 0 0 163.242 0.430 10 0 ACAERN CN1CCO[C@@H]([C@@H](O)C2CCC2)C1 225529547 344482808 /nfs/dbraw/zinc/48/28/08/344482808.db2.gz HOZUEGKEEZQPKZ-ZJUUUORDSA-N 0 0 185.267 0.478 10 0 ACAERN CN1CCN(C)[C@@H](C(=O)C2CCC2)C1 225528283 344482857 /nfs/dbraw/zinc/48/28/57/344482857.db2.gz 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/nfs/dbraw/zinc/48/38/57/344483857.db2.gz TZIROALYMBGIQB-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN Cc1nc(CNC(=O)NC(C)C)no1 225673064 344483977 /nfs/dbraw/zinc/48/39/77/344483977.db2.gz BIAXVELBXZJSSM-UHFFFAOYSA-N 0 0 198.226 0.586 10 0 ACAERN Nc1nccnc1N1CCSCC1 225638955 344483986 /nfs/dbraw/zinc/48/39/86/344483986.db2.gz WHSQWNKZXUKROT-UHFFFAOYSA-N 0 0 196.279 0.612 10 0 ACAERN Nc1nccnc1N1CCC(O)CC1 225633034 344483995 /nfs/dbraw/zinc/48/39/95/344483995.db2.gz KPKWOJUMAVAVQV-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@H]1CCC[NH2+][C@@H]1CC(=O)[O-] 225635840 344484076 /nfs/dbraw/zinc/48/40/76/344484076.db2.gz XLCCUTAKDCTTCR-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1CCC[NH2+][C@@H]1CC(=O)[O-] 225635810 344484083 /nfs/dbraw/zinc/48/40/83/344484083.db2.gz XLCCUTAKDCTTCR-RNFRBKRXSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1COCCN1c1nccnc1N 225637141 344484087 /nfs/dbraw/zinc/48/40/87/344484087.db2.gz TZIROALYMBGIQB-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@@H]1CCC[NH2+][C@H]1CC(=O)[O-] 225635869 344484091 /nfs/dbraw/zinc/48/40/91/344484091.db2.gz XLCCUTAKDCTTCR-RQJHMYQMSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H]1CCC[NH2+][C@H]1CC(=O)[O-] 225635897 344484136 /nfs/dbraw/zinc/48/41/36/344484136.db2.gz XLCCUTAKDCTTCR-BQBZGAKWSA-N 0 0 157.213 0.849 10 0 ACAERN CCCNC(=O)NCc1noc(C)n1 225672981 344484145 /nfs/dbraw/zinc/48/41/45/344484145.db2.gz UZKPUGUHLPXFNQ-UHFFFAOYSA-N 0 0 198.226 0.587 10 0 ACAERN Cc1ncnc(N[C@@H](C)CO)c1F 225717060 344484620 /nfs/dbraw/zinc/48/46/20/344484620.db2.gz KGUCCZAWRSFSOQ-YFKPBYRVSA-N 0 0 185.202 0.717 10 0 ACAERN O=C1CC[C@H]([N@@H+]2CC[C@@H](O)C2)C1 225709806 344484642 /nfs/dbraw/zinc/48/46/42/344484642.db2.gz HPOGAYRQYTUTEM-IONNQARKSA-N 0 0 169.224 0.175 10 0 ACAERN CSC1(CC(=O)[O-])C[NH2+]C1 225705997 344484721 /nfs/dbraw/zinc/48/47/21/344484721.db2.gz HAFBTKGGCXELHL-UHFFFAOYSA-N 0 0 161.226 0.166 10 0 ACAERN CO/C=C(/COC)C(=O)OC 225689033 344484733 /nfs/dbraw/zinc/48/47/33/344484733.db2.gz 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344534365 /nfs/dbraw/zinc/53/43/65/344534365.db2.gz PRCBEYKCYDOQJS-YUMQZZPRSA-N 0 0 157.213 0.284 10 0 ACAERN C[C@H](c1ccco1)N1C(=O)CNC1=O 225797112 344487490 /nfs/dbraw/zinc/48/74/90/344487490.db2.gz CYWAJKJGYADLEF-ZCFIWIBFSA-N 0 0 194.190 0.892 10 0 ACAERN C[C@H](C1CC1)N1C(=O)CNC1=O 225797038 344487494 /nfs/dbraw/zinc/48/74/94/344487494.db2.gz PNJKMYJMRJUHJX-RXMQYKEDSA-N 0 0 168.196 0.337 10 0 ACAERN O=C1CNC(=O)N1CC[C@H]1CCCO1 225798857 344487495 /nfs/dbraw/zinc/48/74/95/344487495.db2.gz PDAFZVOCZCLVHY-SSDOTTSWSA-N 0 0 198.222 0.107 10 0 ACAERN CCC[C@@H](C)N1C(=O)CNC1=O 225796456 344487504 /nfs/dbraw/zinc/48/75/04/344487504.db2.gz CFNZBMKFULMQES-ZCFIWIBFSA-N 0 0 170.212 0.727 10 0 ACAERN CCC[C@H](C)N1C(=O)CNC1=O 225796483 344487529 /nfs/dbraw/zinc/48/75/29/344487529.db2.gz CFNZBMKFULMQES-LURJTMIESA-N 0 0 170.212 0.727 10 0 ACAERN O=C1CNC(=O)N1CC[C@@H]1CCCO1 225798841 344487543 /nfs/dbraw/zinc/48/75/43/344487543.db2.gz PDAFZVOCZCLVHY-ZETCQYMHSA-N 0 0 198.222 0.107 10 0 ACAERN C[C@@H](C1CC1)N1C(=O)CNC1=O 225797022 344487549 /nfs/dbraw/zinc/48/75/49/344487549.db2.gz PNJKMYJMRJUHJX-YFKPBYRVSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H](c1ccco1)N1C(=O)CNC1=O 225797080 344487553 /nfs/dbraw/zinc/48/75/53/344487553.db2.gz CYWAJKJGYADLEF-LURJTMIESA-N 0 0 194.190 0.892 10 0 ACAERN CC(C)[C@H](C)N1C(=O)CNC1=O 225797312 344487555 /nfs/dbraw/zinc/48/75/55/344487555.db2.gz QRHWPCJJCHVVKA-LURJTMIESA-N 0 0 170.212 0.583 10 0 ACAERN C[N@@H+]1CCC[C@H]1Cn1nn[n-]c1=S 225825947 344488036 /nfs/dbraw/zinc/48/80/36/344488036.db2.gz WFNIXZQPMVRENX-LURJTMIESA-N 0 0 199.283 0.056 10 0 ACAERN CC(=O)Nc1ccnnc1C 225837732 344489064 /nfs/dbraw/zinc/48/90/64/344489064.db2.gz JLZHCXWSGRUYJB-UHFFFAOYSA-N 0 0 151.169 0.743 10 0 ACAERN O=c1cc(OC[C@H]2CCCO2)cn[nH]1 225880312 344489136 /nfs/dbraw/zinc/48/91/36/344489136.db2.gz PQBZDPDINHQGCJ-SSDOTTSWSA-N 0 0 196.206 0.328 10 0 ACAERN O=c1cc(OC[C@@H]2CCCO2)cn[nH]1 225880298 344489152 /nfs/dbraw/zinc/48/91/52/344489152.db2.gz PQBZDPDINHQGCJ-ZETCQYMHSA-N 0 0 196.206 0.328 10 0 ACAERN CC(C)NC(=O)c1ncon1 225892526 344489169 /nfs/dbraw/zinc/48/91/69/344489169.db2.gz INFKGRXTBULNCD-UHFFFAOYSA-N 0 0 155.157 0.208 10 0 ACAERN C[C@H](O)C1CCN(C(N)=O)CC1 225933852 344489344 /nfs/dbraw/zinc/48/93/44/344489344.db2.gz IMTFYUDTMCPLKS-LURJTMIESA-N 0 0 172.228 0.158 10 0 ACAERN Cc1noc(NCc2cn[nH]c2)n1 225937333 344489497 /nfs/dbraw/zinc/48/94/97/344489497.db2.gz CTZPDJAMEYWNNA-UHFFFAOYSA-N 0 0 179.183 0.713 10 0 ACAERN C[C@@H](O)C1CCN(C(N)=O)CC1 225933838 344489539 /nfs/dbraw/zinc/48/95/39/344489539.db2.gz IMTFYUDTMCPLKS-ZCFIWIBFSA-N 0 0 172.228 0.158 10 0 ACAERN O=[N+]([O-])/C=C/c1ncco1 225933348 344489641 /nfs/dbraw/zinc/48/96/41/344489641.db2.gz AEQKXVBPQAIJNE-HNQUOIGGSA-N 0 0 140.098 0.922 10 0 ACAERN CC[C@H](C)N1C(=O)[C@H](C)NC(=O)[C@@H]1C 225929763 344489688 /nfs/dbraw/zinc/48/96/88/344489688.db2.gz DMMXWTIEMVFHCN-FXQIFTODSA-N 0 0 198.266 0.520 10 0 ACAERN Nc1ncnc([C@@H]2CCCCO2)n1 225927748 344489704 /nfs/dbraw/zinc/48/97/04/344489704.db2.gz PIBLZNYZPRGZJV-LURJTMIESA-N 0 0 180.211 0.695 10 0 ACAERN Nc1ncnc([C@H]2CCCCO2)n1 225927766 344489764 /nfs/dbraw/zinc/48/97/64/344489764.db2.gz PIBLZNYZPRGZJV-ZCFIWIBFSA-N 0 0 180.211 0.695 10 0 ACAERN Cc1n[nH]c(C)c1N1C(=O)CNC1=O 225968758 344489950 /nfs/dbraw/zinc/48/99/50/344489950.db2.gz BIRSYSOUMJTYHC-UHFFFAOYSA-N 0 0 194.194 0.083 10 0 ACAERN NN[C@@H]1COCc2ccccc21 226015552 344490154 /nfs/dbraw/zinc/49/01/54/344490154.db2.gz NMZJPGHBKWGUOS-SECBINFHSA-N 0 0 164.208 0.721 10 0 ACAERN C[C@H]1C(=O)NC(=O)C12CCCC2 226020649 344490193 /nfs/dbraw/zinc/49/01/93/344490193.db2.gz AHTXIICTSWFRJW-LURJTMIESA-N 0 0 167.208 0.839 10 0 ACAERN NN[C@H]1COCc2ccccc21 226015561 344490403 /nfs/dbraw/zinc/49/04/03/344490403.db2.gz NMZJPGHBKWGUOS-VIFPVBQESA-N 0 0 164.208 0.721 10 0 ACAERN c1cc([C@@H]2CCOC2)n[nH]1 226017206 344490407 /nfs/dbraw/zinc/49/04/07/344490407.db2.gz GAVYBHXWACEAJG-ZCFIWIBFSA-N 0 0 138.170 0.914 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C12CCCC2 226020641 344490411 /nfs/dbraw/zinc/49/04/11/344490411.db2.gz AHTXIICTSWFRJW-ZCFIWIBFSA-N 0 0 167.208 0.839 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])COCc2ccccc21 226015576 344490425 /nfs/dbraw/zinc/49/04/25/344490425.db2.gz LYRCCJBFNPYEFA-JTQLQIEISA-N 0 0 193.202 0.455 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])COCc2ccccc21 226015589 344490521 /nfs/dbraw/zinc/49/05/21/344490521.db2.gz LYRCCJBFNPYEFA-SNVBAGLBSA-N 0 0 193.202 0.455 10 0 ACAERN c1cc([C@H]2CCOC2)n[nH]1 226017219 344490579 /nfs/dbraw/zinc/49/05/79/344490579.db2.gz GAVYBHXWACEAJG-LURJTMIESA-N 0 0 138.170 0.914 10 0 ACAERN CC(=O)N[C@H]1CCc2nccn2C1 226034915 344490720 /nfs/dbraw/zinc/49/07/20/344490720.db2.gz YIVRVSLQSJDBDM-QMMMGPOBSA-N 0 0 179.223 0.334 10 0 ACAERN Nc1nccnc1NCC1CC1 226023667 344490748 /nfs/dbraw/zinc/49/07/48/344490748.db2.gz YRTJUESZWOKJKX-UHFFFAOYSA-N 0 0 164.212 0.881 10 0 ACAERN O=C1C[C@@]2(COCc3ccccc32)N1 226029507 344490793 /nfs/dbraw/zinc/49/07/93/344490793.db2.gz HWNDJCUGQUBKDK-NSHDSACASA-N 0 0 189.214 0.932 10 0 ACAERN CC(=O)N[C@@H]1CCc2nccn2C1 226034904 344490973 /nfs/dbraw/zinc/49/09/73/344490973.db2.gz YIVRVSLQSJDBDM-MRVPVSSYSA-N 0 0 179.223 0.334 10 0 ACAERN O=C1C[C@]2(COCc3ccccc32)N1 226029517 344491010 /nfs/dbraw/zinc/49/10/10/344491010.db2.gz HWNDJCUGQUBKDK-LLVKDONJSA-N 0 0 189.214 0.932 10 0 ACAERN CN1CCN(C)[C@@H](C(=O)C2CC2)C1 226060953 344491255 /nfs/dbraw/zinc/49/12/55/344491255.db2.gz PMMHTMSNHHLTGW-SECBINFHSA-N 0 0 182.267 0.211 10 0 ACAERN CC1(C)C(N2C(=O)CNC2=O)C1(C)C 226055605 344491219 /nfs/dbraw/zinc/49/12/19/344491219.db2.gz WNKCFHCCQLNKRU-UHFFFAOYSA-N 0 0 196.250 0.973 10 0 ACAERN CC1(N2C(=O)CNC2=O)CCC1 226052617 344491319 /nfs/dbraw/zinc/49/13/19/344491319.db2.gz MEPGWNKLZGBHIE-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN CCC[C@H]1C[C@H]1N1C(=O)CNC1=O 226055482 344491397 /nfs/dbraw/zinc/49/13/97/344491397.db2.gz MWCYXTDUVIOXNK-NKWVEPMBSA-N 0 0 182.223 0.727 10 0 ACAERN CC1(CN2C(=O)CNC2=O)CC1 226054429 344491451 /nfs/dbraw/zinc/49/14/51/344491451.db2.gz IEHIUNWHOWFPKA-UHFFFAOYSA-N 0 0 168.196 0.338 10 0 ACAERN CN1CCN(C)[C@@H](C(=O)CC2CC2)C1 226060026 344491477 /nfs/dbraw/zinc/49/14/77/344491477.db2.gz XLSASVKUGXNGDE-SNVBAGLBSA-N 0 0 196.294 0.601 10 0 ACAERN O=C1CNC(=O)N1C1CC=CC1 226052824 344491520 /nfs/dbraw/zinc/49/15/20/344491520.db2.gz BNLTYLUBVXTOQX-UHFFFAOYSA-N 0 0 166.180 0.257 10 0 ACAERN CCC[C@H]1C[C@@H]1N1C(=O)CNC1=O 226055467 344491559 /nfs/dbraw/zinc/49/15/59/344491559.db2.gz MWCYXTDUVIOXNK-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN CC(C)[C@@H](C)CN1C(=O)CNC1=O 226053834 344491604 /nfs/dbraw/zinc/49/16/04/344491604.db2.gz LKARIKDUDPCDQP-ZETCQYMHSA-N 0 0 184.239 0.830 10 0 ACAERN C[C@H]1CN[C@H](C)C[N@H+]1[C@H](C)C(=O)[O-] 226122073 344492240 /nfs/dbraw/zinc/49/22/40/344492240.db2.gz GFPRBIKGJJRCKO-GJMOJQLCSA-N 0 0 186.255 0.142 10 0 ACAERN O=C(c1cncs1)N1CCCO1 226097088 344492421 /nfs/dbraw/zinc/49/24/21/344492421.db2.gz ORRAWQIXKSUTJE-UHFFFAOYSA-N 0 0 184.220 0.921 10 0 ACAERN Cn1cnc(C(=O)N2CCCO2)c1 226096803 344492508 /nfs/dbraw/zinc/49/25/08/344492508.db2.gz SGERABKRRVXDOQ-UHFFFAOYSA-N 0 0 181.195 0.198 10 0 ACAERN Cn1ccc(C(=O)N2CCCO2)n1 226096965 344492689 /nfs/dbraw/zinc/49/26/89/344492689.db2.gz RMAYBBAYDMNMHY-UHFFFAOYSA-N 0 0 181.195 0.198 10 0 ACAERN C[C@@H]1C[C@@H]([C@@H](F)C(=O)[O-])C[N@@H+]1C 226157941 344493006 /nfs/dbraw/zinc/49/30/06/344493006.db2.gz ZPJQSJWFVGWFTM-FSDSQADBSA-N 0 0 175.203 0.749 10 0 ACAERN C[C@@H]1C[C@H]([C@@H](F)C(=O)[O-])C[N@@H+]1C 226157957 344493207 /nfs/dbraw/zinc/49/32/07/344493207.db2.gz ZPJQSJWFVGWFTM-DSYKOEDSSA-N 0 0 175.203 0.749 10 0 ACAERN COC(=O)c1cc(N)ncc1N 226169550 344493739 /nfs/dbraw/zinc/49/37/39/344493739.db2.gz HUSKSCYZKCEPQX-UHFFFAOYSA-N 0 0 167.168 0.033 10 0 ACAERN Cn1ccnc1CN1CC[C@](C)(O)C1 226203288 344494168 /nfs/dbraw/zinc/49/41/68/344494168.db2.gz WQATWNNBKGHYTC-JTQLQIEISA-N 0 0 195.266 0.377 10 0 ACAERN CC(C)C[C@H](O)CNC=O 226191289 344494451 /nfs/dbraw/zinc/49/44/51/344494451.db2.gz IQEKHSRXGRSYDY-ZETCQYMHSA-N 0 0 145.202 0.139 10 0 ACAERN Cn1ccnc1CN1CC[C@@](C)(O)C1 226203276 344494558 /nfs/dbraw/zinc/49/45/58/344494558.db2.gz WQATWNNBKGHYTC-SNVBAGLBSA-N 0 0 195.266 0.377 10 0 ACAERN CC(C)C[C@@H](O)CNC=O 226191282 344494597 /nfs/dbraw/zinc/49/45/97/344494597.db2.gz IQEKHSRXGRSYDY-SSDOTTSWSA-N 0 0 145.202 0.139 10 0 ACAERN CO[C@@H](C)C(=O)Nc1cn(C)nc1C 226221029 344494870 /nfs/dbraw/zinc/49/48/70/344494870.db2.gz JLEHJDWDRVCDGK-ZETCQYMHSA-N 0 0 197.238 0.702 10 0 ACAERN O=c1[nH]cncc1-c1cncnc1 226207799 344495233 /nfs/dbraw/zinc/49/52/33/344495233.db2.gz NJKNLFJFFTXHSM-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN Cc1c(CNC(N)=S)cnn1C 226225594 344495514 /nfs/dbraw/zinc/49/55/14/344495514.db2.gz UEHFYAKZLSNUHL-UHFFFAOYSA-N 0 0 184.268 0.062 10 0 ACAERN CC1(C)C[C@H]1CNS(C)(=O)=O 226236648 344495966 /nfs/dbraw/zinc/49/59/66/344495966.db2.gz IBHKTNHQMDMDHE-LURJTMIESA-N 0 0 177.269 0.582 10 0 ACAERN Cc1nn(C)cc1NC(=O)N(C)C 226226500 344495603 /nfs/dbraw/zinc/49/56/03/344495603.db2.gz QAMZJYPRABXWGH-UHFFFAOYSA-N 0 0 182.227 0.822 10 0 ACAERN C[C@@H]1CCC[N@@H+]1[C@@]1(C(=O)[O-])CCOC1 226225262 344495669 /nfs/dbraw/zinc/49/56/69/344495669.db2.gz FTSLNKGXNSBHRU-SCZZXKLOSA-N 0 0 199.250 0.714 10 0 ACAERN C[C@H]1CCC[N@@H+]1[C@@]1(C(=O)[O-])CCOC1 226225271 344495675 /nfs/dbraw/zinc/49/56/75/344495675.db2.gz FTSLNKGXNSBHRU-WPRPVWTQSA-N 0 0 199.250 0.714 10 0 ACAERN CC1(C)C[C@@H]1CNS(C)(=O)=O 226236638 344495980 /nfs/dbraw/zinc/49/59/80/344495980.db2.gz IBHKTNHQMDMDHE-ZCFIWIBFSA-N 0 0 177.269 0.582 10 0 ACAERN Cc1c(CNC#N)cnn1C 226243174 344496079 /nfs/dbraw/zinc/49/60/79/344496079.db2.gz MGXNMQBABPJIOE-UHFFFAOYSA-N 0 0 150.185 0.299 10 0 ACAERN N#CNC[C@@H]1CCC[C@@H](O)C1 227748284 344545878 /nfs/dbraw/zinc/54/58/78/344545878.db2.gz CYAOHYJAUSCELA-HTQZYQBOSA-N 0 0 154.213 0.608 10 0 ACAERN C[C@H]1CC[N@H+]1[C@H](C)CC(=O)[O-] 226285165 344497495 /nfs/dbraw/zinc/49/74/95/344497495.db2.gz ZADTYFSLPZRXDO-NKWVEPMBSA-N 0 0 157.213 0.944 10 0 ACAERN C[C@@H]1CC(=O)N([C@H]2CCC[C@@H]2O)C1=O 226293274 344497851 /nfs/dbraw/zinc/49/78/51/344497851.db2.gz RMJVKDFQSYIXNS-CSMHCCOUSA-N 0 0 197.234 0.295 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@]1(C(=O)[O-])CCOC1 226289849 344497859 /nfs/dbraw/zinc/49/78/59/344497859.db2.gz FVXYKOLRFGIPTB-APPZFPTMSA-N 0 0 185.223 0.324 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@H](C(=O)[O-])C1CC1 226287250 344497923 /nfs/dbraw/zinc/49/79/23/344497923.db2.gz GMFSABXONUBDMR-HTRCEHHLSA-N 0 0 169.224 0.944 10 0 ACAERN CC(=O)NCC1CCN(C#N)CC1 226305324 344498031 /nfs/dbraw/zinc/49/80/31/344498031.db2.gz NAWHCTKCETZGTB-UHFFFAOYSA-N 0 0 181.239 0.316 10 0 ACAERN C[C@@H](C[N@@H+]1CC[C@@H]1C)C(=O)[O-] 226287187 344498151 /nfs/dbraw/zinc/49/81/51/344498151.db2.gz OWICIQOHLWTTLA-BQBZGAKWSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@H]1CC[N@@H+]1[C@@H](C(=O)[O-])C1CC1 226287258 344498213 /nfs/dbraw/zinc/49/82/13/344498213.db2.gz GMFSABXONUBDMR-POYBYMJQSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@H]1CC[N@@H+]1[C@@]1(C(=O)[O-])CCOC1 226289859 344498226 /nfs/dbraw/zinc/49/82/26/344498226.db2.gz FVXYKOLRFGIPTB-CBAPKCEASA-N 0 0 185.223 0.324 10 0 ACAERN Cc1ncnc(NCCO)c1F 226313643 344498637 /nfs/dbraw/zinc/49/86/37/344498637.db2.gz TUDJWWJPIXLGAP-UHFFFAOYSA-N 0 0 171.175 0.328 10 0 ACAERN O=C1CC[C@]2(CCCOC2)CN1 226317579 344498660 /nfs/dbraw/zinc/49/86/60/344498660.db2.gz ZLUVVGIXKBBPSZ-SECBINFHSA-N 0 0 169.224 0.693 10 0 ACAERN COC[C@]1(C)CCC(=O)NC1 226318392 344498857 /nfs/dbraw/zinc/49/88/57/344498857.db2.gz SSHLPLQJLQJFNT-MRVPVSSYSA-N 0 0 157.213 0.549 10 0 ACAERN CCOC[C@@]1(C)CCC(=O)NC1 226319856 344498909 /nfs/dbraw/zinc/49/89/09/344498909.db2.gz ARLJDDIJIZXZFD-VIFPVBQESA-N 0 0 171.240 0.939 10 0 ACAERN C[C@]1([C@H]2CCOC2)CCC(=O)NC1 226320280 344498916 /nfs/dbraw/zinc/49/89/16/344498916.db2.gz JAQDWPGNBJUFHV-WPRPVWTQSA-N 0 0 183.251 0.939 10 0 ACAERN COC[C@@]1(C)CCC(=O)NC1 226318384 344498950 /nfs/dbraw/zinc/49/89/50/344498950.db2.gz SSHLPLQJLQJFNT-QMMMGPOBSA-N 0 0 157.213 0.549 10 0 ACAERN O=C1CC[C@]2(CCOC2)CN1 226320069 344498958 /nfs/dbraw/zinc/49/89/58/344498958.db2.gz UCTUOOPJCALOHB-QMMMGPOBSA-N 0 0 155.197 0.303 10 0 ACAERN O=C1CC[C@@]2(CCOC2)CN1 226320063 344498969 /nfs/dbraw/zinc/49/89/69/344498969.db2.gz UCTUOOPJCALOHB-MRVPVSSYSA-N 0 0 155.197 0.303 10 0 ACAERN C[C@@]1([C@H]2CCOC2)CCC(=O)NC1 226320274 344498972 /nfs/dbraw/zinc/49/89/72/344498972.db2.gz JAQDWPGNBJUFHV-WCBMZHEXSA-N 0 0 183.251 0.939 10 0 ACAERN CO[C@H](C)[C@]1(C)CCC(=O)NC1 226320258 344498978 /nfs/dbraw/zinc/49/89/78/344498978.db2.gz RXLMKFOVVFUTTG-VXNVDRBHSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@]1([C@@H]2CCOC2)CCC(=O)NC1 226320271 344498983 /nfs/dbraw/zinc/49/89/83/344498983.db2.gz JAQDWPGNBJUFHV-SCZZXKLOSA-N 0 0 183.251 0.939 10 0 ACAERN C[C@@]1([C@@H]2CCOC2)CCC(=O)NC1 226320265 344499008 /nfs/dbraw/zinc/49/90/08/344499008.db2.gz JAQDWPGNBJUFHV-PSASIEDQSA-N 0 0 183.251 0.939 10 0 ACAERN CO[C@H](C)[C@@]1(C)CCC(=O)NC1 226320248 344499045 /nfs/dbraw/zinc/49/90/45/344499045.db2.gz RXLMKFOVVFUTTG-APPZFPTMSA-N 0 0 171.240 0.938 10 0 ACAERN CC1(C(N)=S)CCN(C=O)CC1 226321951 344499052 /nfs/dbraw/zinc/49/90/52/344499052.db2.gz CNTXCQFDWNMLEE-UHFFFAOYSA-N 0 0 186.280 0.531 10 0 ACAERN CO[C@H](C)CNC(=O)C(C)(C)OC 226323613 344499352 /nfs/dbraw/zinc/49/93/52/344499352.db2.gz SKPJSPOUCOJLLO-SSDOTTSWSA-N 0 0 189.255 0.563 10 0 ACAERN Cc1nc(CCNC=O)cs1 226367474 344500955 /nfs/dbraw/zinc/50/09/55/344500955.db2.gz VRGXWJIMIOXHRK-UHFFFAOYSA-N 0 0 170.237 0.740 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CC[C@H](C)[C@@H]1C 226383073 344501107 /nfs/dbraw/zinc/50/11/07/344501107.db2.gz ZZTPHGHXXIUHCA-BIIVOSGPSA-N 0 0 199.250 0.710 10 0 ACAERN CN(C)C(=O)N[C@@H]1CCC[C@@H](O)C1 226383251 344501159 /nfs/dbraw/zinc/50/11/59/344501159.db2.gz DGCGRQVOUHQIKN-HTQZYQBOSA-N 0 0 186.255 0.561 10 0 ACAERN CN(C)C(=O)N[C@@H]1CCC[C@H](O)C1 226383261 344501302 /nfs/dbraw/zinc/50/13/02/344501302.db2.gz DGCGRQVOUHQIKN-SFYZADRCSA-N 0 0 186.255 0.561 10 0 ACAERN CN(C)C(=O)N[C@H]1CCC[C@@H](O)C1 226383254 344501335 /nfs/dbraw/zinc/50/13/35/344501335.db2.gz DGCGRQVOUHQIKN-JGVFFNPUSA-N 0 0 186.255 0.561 10 0 ACAERN COC(=O)C(=O)N[C@@H]1CC[C@@H](C)[C@@H]1C 226383062 344501348 /nfs/dbraw/zinc/50/13/48/344501348.db2.gz ZZTPHGHXXIUHCA-GJMOJQLCSA-N 0 0 199.250 0.710 10 0 ACAERN CN(C)C(=O)N[C@H]1CCC[C@H](O)C1 226383266 344501434 /nfs/dbraw/zinc/50/14/34/344501434.db2.gz DGCGRQVOUHQIKN-YUMQZZPRSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@H]1CSCC[N@H+]1[C@H](C)C(=O)[O-] 226395764 344501909 /nfs/dbraw/zinc/50/19/09/344501909.db2.gz YXDSZOHLTXIYHA-NKWVEPMBSA-N 0 0 189.280 0.897 10 0 ACAERN O=C(C1CCC1)[C@H]1COCCN1 226432951 344502538 /nfs/dbraw/zinc/50/25/38/344502538.db2.gz VGUCUWXLLNAFNK-MRVPVSSYSA-N 0 0 169.224 0.344 10 0 ACAERN O=C(c1ccoc1)[C@@H]1COCCN1 226433068 344502635 /nfs/dbraw/zinc/50/26/35/344502635.db2.gz XXNSCXBGWCOUSF-QMMMGPOBSA-N 0 0 181.191 0.451 10 0 ACAERN O=C(c1ccsc1)[C@H]1COCCN1 226429964 344502671 /nfs/dbraw/zinc/50/26/71/344502671.db2.gz LVXIRZNNYOFEPF-MRVPVSSYSA-N 0 0 197.259 0.919 10 0 ACAERN O=C(C1CCCC1)[C@@H]1COCCN1 226429138 344502686 /nfs/dbraw/zinc/50/26/86/344502686.db2.gz KLBWDHSWGIECTE-VIFPVBQESA-N 0 0 183.251 0.734 10 0 ACAERN O=C(Cc1ccco1)[C@H]1COCCN1 226431487 344502774 /nfs/dbraw/zinc/50/27/74/344502774.db2.gz DKJHUQFEOAFQJY-SECBINFHSA-N 0 0 195.218 0.380 10 0 ACAERN O=C(Cc1ccco1)[C@@H]1COCCN1 226431480 344502796 /nfs/dbraw/zinc/50/27/96/344502796.db2.gz DKJHUQFEOAFQJY-VIFPVBQESA-N 0 0 195.218 0.380 10 0 ACAERN O=C(c1ccco1)[C@H]1COCCN1 226432737 344502843 /nfs/dbraw/zinc/50/28/43/344502843.db2.gz AWNFOWIWNDJACV-SSDOTTSWSA-N 0 0 181.191 0.451 10 0 ACAERN O=C(c1ccoc1)[C@H]1COCCN1 226433071 344502850 /nfs/dbraw/zinc/50/28/50/344502850.db2.gz XXNSCXBGWCOUSF-MRVPVSSYSA-N 0 0 181.191 0.451 10 0 ACAERN O=C(c1ccsc1)[C@@H]1COCCN1 226429960 344502855 /nfs/dbraw/zinc/50/28/55/344502855.db2.gz LVXIRZNNYOFEPF-QMMMGPOBSA-N 0 0 197.259 0.919 10 0 ACAERN CC(C)(C)C(=O)[C@H]1COCCN1 226431706 344502904 /nfs/dbraw/zinc/50/29/04/344502904.db2.gz XSHKCZWAEXAPRK-SSDOTTSWSA-N 0 0 171.240 0.590 10 0 ACAERN NC1(C(=O)c2ccco2)CC1 226435429 344503042 /nfs/dbraw/zinc/50/30/42/344503042.db2.gz AHEKVSXFCZTHCS-UHFFFAOYSA-N 0 0 151.165 0.954 10 0 ACAERN NC1(C(=O)c2ccoc2)CC1 226435642 344503062 /nfs/dbraw/zinc/50/30/62/344503062.db2.gz SLTJTLSWDQUNPX-UHFFFAOYSA-N 0 0 151.165 0.954 10 0 ACAERN NC1(C(=O)c2cccnc2)CC1 226434562 344503067 /nfs/dbraw/zinc/50/30/67/344503067.db2.gz HFSSYGAFFHMEGN-UHFFFAOYSA-N 0 0 162.192 0.756 10 0 ACAERN CCn1ccnc1C(=O)C1(N)CC1 226434906 344503083 /nfs/dbraw/zinc/50/30/83/344503083.db2.gz JONKUDBFUAYQBB-UHFFFAOYSA-N 0 0 179.223 0.577 10 0 ACAERN Cn1cc(C(=O)C2(N)CC2)cn1 226433636 344503165 /nfs/dbraw/zinc/50/31/65/344503165.db2.gz CIUIXXGCUXIIGK-UHFFFAOYSA-N 0 0 165.196 0.094 10 0 ACAERN Nc1ncccc1C(=O)C1(N)CC1 226435648 344503185 /nfs/dbraw/zinc/50/31/85/344503185.db2.gz MWGRSGWNWZLSLZ-UHFFFAOYSA-N 0 0 177.207 0.338 10 0 ACAERN NC1(C(=O)c2cncc(F)c2)CC1 226435388 344503267 /nfs/dbraw/zinc/50/32/67/344503267.db2.gz WFVYHWGFQCGMGE-UHFFFAOYSA-N 0 0 180.182 0.895 10 0 ACAERN Cn1ccnc1C(=O)C1(N)CC1 226433450 344503280 /nfs/dbraw/zinc/50/32/80/344503280.db2.gz GKUJZQZAEFXDGQ-UHFFFAOYSA-N 0 0 165.196 0.094 10 0 ACAERN NC1(C(=O)c2cnccn2)CC1 226434910 344503359 /nfs/dbraw/zinc/50/33/59/344503359.db2.gz WXTRBXDWPFGLAH-UHFFFAOYSA-N 0 0 163.180 0.151 10 0 ACAERN NC1(C(=O)c2ccncc2F)CC1 226434528 344503421 /nfs/dbraw/zinc/50/34/21/344503421.db2.gz VXBIDARRDHAOEJ-UHFFFAOYSA-N 0 0 180.182 0.895 10 0 ACAERN NC1(C(=O)c2cncnc2)CC1 226433864 344503426 /nfs/dbraw/zinc/50/34/26/344503426.db2.gz XFIIZJVHYBEUBV-UHFFFAOYSA-N 0 0 163.180 0.151 10 0 ACAERN CC[C@@H](C)C(=O)[C@@]1([NH3+])CCOC1 226469287 344503564 /nfs/dbraw/zinc/50/35/64/344503564.db2.gz ILYHTIATQLZNKD-VXNVDRBHSA-N 0 0 171.240 0.719 10 0 ACAERN [NH3+][C@]1(C(=O)C2CCCC2)CCOC1 226468844 344503597 /nfs/dbraw/zinc/50/35/97/344503597.db2.gz IXSHPUUGZOMYKT-SNVBAGLBSA-N 0 0 183.251 0.864 10 0 ACAERN [NH3+][C@@]1(C(=O)C2CCCC2)CCOC1 226468837 344503690 /nfs/dbraw/zinc/50/36/90/344503690.db2.gz IXSHPUUGZOMYKT-JTQLQIEISA-N 0 0 183.251 0.864 10 0 ACAERN CC1(C)CN(N)CC(C)(C)O1 226453776 344503799 /nfs/dbraw/zinc/50/37/99/344503799.db2.gz MCNOEYKMQDFDDD-UHFFFAOYSA-N 0 0 158.245 0.750 10 0 ACAERN N[C@]1(C(=O)c2ccoc2)CCOC1 226472941 344504123 /nfs/dbraw/zinc/50/41/23/344504123.db2.gz GBVYCKDZXNUKFB-SECBINFHSA-N 0 0 181.191 0.580 10 0 ACAERN N[C@@]1(C(=O)c2ccco2)CCOC1 226472443 344504183 /nfs/dbraw/zinc/50/41/83/344504183.db2.gz LHLFJHSGTUIKGW-VIFPVBQESA-N 0 0 181.191 0.580 10 0 ACAERN N[C@]1(C(=O)c2ccco2)CCOC1 226472447 344504198 /nfs/dbraw/zinc/50/41/98/344504198.db2.gz LHLFJHSGTUIKGW-SECBINFHSA-N 0 0 181.191 0.580 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](O)Cc1nccn1C 226483720 344504716 /nfs/dbraw/zinc/50/47/16/344504716.db2.gz CVIKCHJWZPPPPD-HLTSFMKQSA-N 0 0 180.251 0.980 10 0 ACAERN C[C@H]1COCC[N@@H+]1[C@@H](C(=O)[O-])C1CC1 226496519 344505135 /nfs/dbraw/zinc/50/51/35/344505135.db2.gz ZEVPARNPRMWWNS-IONNQARKSA-N 0 0 199.250 0.570 10 0 ACAERN C[C@@H]1COCC[N@@H+]1[C@@H](C(=O)[O-])C1CC1 226496513 344505171 /nfs/dbraw/zinc/50/51/71/344505171.db2.gz ZEVPARNPRMWWNS-VXNVDRBHSA-N 0 0 199.250 0.570 10 0 ACAERN C[C@H]1CCC[C@H]1CNN 226538880 344505967 /nfs/dbraw/zinc/50/59/67/344505967.db2.gz RQNIESQQWSQTJS-BQBZGAKWSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@H]1CCC[C@@H]1c1nnc(N)n1N 226538959 344505985 /nfs/dbraw/zinc/50/59/85/344505985.db2.gz OMWBQFMBZNFROM-WDSKDSINSA-N 0 0 181.243 0.478 10 0 ACAERN CNC(=O)N[C@H](C)c1ncc(C)o1 226535947 344505996 /nfs/dbraw/zinc/50/59/96/344505996.db2.gz QPUXOLJNKGXZCY-ZCFIWIBFSA-N 0 0 183.211 0.973 10 0 ACAERN Cc1cnc([C@H](C)NC(N)=O)o1 226535879 344506018 /nfs/dbraw/zinc/50/60/18/344506018.db2.gz BXKRGWVFHZTXMU-YFKPBYRVSA-N 0 0 169.184 0.712 10 0 ACAERN C[C@H]1CCC[C@H]1c1nnc(N)n1N 226538967 344506071 /nfs/dbraw/zinc/50/60/71/344506071.db2.gz OMWBQFMBZNFROM-NTSWFWBYSA-N 0 0 181.243 0.478 10 0 ACAERN C[C@@H]1CCC[C@@H]1c1nnc(N)n1N 226538955 344506109 /nfs/dbraw/zinc/50/61/09/344506109.db2.gz OMWBQFMBZNFROM-RITPCOANSA-N 0 0 181.243 0.478 10 0 ACAERN CNC(=O)N[C@@H](C)c1ncc(C)o1 226535939 344506128 /nfs/dbraw/zinc/50/61/28/344506128.db2.gz QPUXOLJNKGXZCY-LURJTMIESA-N 0 0 183.211 0.973 10 0 ACAERN C[C@@H]1CCC[C@H]1CNN 226538876 344506146 /nfs/dbraw/zinc/50/61/46/344506146.db2.gz RQNIESQQWSQTJS-RQJHMYQMSA-N 0 0 128.219 0.886 10 0 ACAERN Cc1cnc([C@@H](C)NC(N)=O)o1 226535873 344506159 /nfs/dbraw/zinc/50/61/59/344506159.db2.gz BXKRGWVFHZTXMU-RXMQYKEDSA-N 0 0 169.184 0.712 10 0 ACAERN C[C@H]1CCC[C@@H]1CNN 226538872 344506184 /nfs/dbraw/zinc/50/61/84/344506184.db2.gz RQNIESQQWSQTJS-NKWVEPMBSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@@H]1CCC[C@@H]1CNN 226538867 344506193 /nfs/dbraw/zinc/50/61/93/344506193.db2.gz RQNIESQQWSQTJS-RNFRBKRXSA-N 0 0 128.219 0.886 10 0 ACAERN COc1cc(N2CCCC2)nc(N)n1 226555281 344506222 /nfs/dbraw/zinc/50/62/22/344506222.db2.gz WBLFVLZNDMWOFR-UHFFFAOYSA-N 0 0 194.238 0.668 10 0 ACAERN Cc1nc(CNC(N)=O)oc1C 226554036 344506262 /nfs/dbraw/zinc/50/62/62/344506262.db2.gz SRMSNMJQZPJVOR-UHFFFAOYSA-N 0 0 169.184 0.460 10 0 ACAERN CC[C@H](N)C(=O)c1cnccn1 226540794 344506351 /nfs/dbraw/zinc/50/63/51/344506351.db2.gz MSNFFOLTOZISCS-LURJTMIESA-N 0 0 165.196 0.397 10 0 ACAERN Nc1nccnc1N1CC=CCC1 226546308 344506449 /nfs/dbraw/zinc/50/64/49/344506449.db2.gz CRLBFBVKCFPMFL-UHFFFAOYSA-N 0 0 176.223 0.825 10 0 ACAERN CC[C@@H](N)C(=O)c1cnccn1 226540787 344506486 /nfs/dbraw/zinc/50/64/86/344506486.db2.gz MSNFFOLTOZISCS-ZCFIWIBFSA-N 0 0 165.196 0.397 10 0 ACAERN CNC(=O)NCc1nc(C)c(C)o1 226554050 344506521 /nfs/dbraw/zinc/50/65/21/344506521.db2.gz XALUJKQVMBBHQT-UHFFFAOYSA-N 0 0 183.211 0.720 10 0 ACAERN C[C@@H]([NH2+][C@H]1C[C@@H](O)C1(C)C)C(=O)[O-] 226600222 344507806 /nfs/dbraw/zinc/50/78/06/344507806.db2.gz MESIEPLOTKCBEX-DSYKOEDSSA-N 0 0 187.239 0.209 10 0 ACAERN C[C@@H]([NH2+][C@@H]1C[C@@H](O)C1(C)C)C(=O)[O-] 226600210 344507870 /nfs/dbraw/zinc/50/78/70/344507870.db2.gz MESIEPLOTKCBEX-FSDSQADBSA-N 0 0 187.239 0.209 10 0 ACAERN C[C@@H]1CN([C@@H]2C[C@H]2C)C(=O)NC1=O 226607881 344508094 /nfs/dbraw/zinc/50/80/94/344508094.db2.gz YJPGPPWQCZVREY-FSDSQADBSA-N 0 0 182.223 0.583 10 0 ACAERN C[C@@H]1CN([C@H]2C[C@H]2C)C(=O)NC1=O 226607867 344508207 /nfs/dbraw/zinc/50/82/07/344508207.db2.gz YJPGPPWQCZVREY-QYNIQEEDSA-N 0 0 182.223 0.583 10 0 ACAERN C[C@H]1C[C@@H]1N1C[C@@H](C)C(=O)NC1=O 226607874 344508240 /nfs/dbraw/zinc/50/82/40/344508240.db2.gz YJPGPPWQCZVREY-XVMARJQXSA-N 0 0 182.223 0.583 10 0 ACAERN C[C@H]1C[C@H]1N1C[C@@H](C)C(=O)NC1=O 226607887 344508296 /nfs/dbraw/zinc/50/82/96/344508296.db2.gz YJPGPPWQCZVREY-RRKCRQDMSA-N 0 0 182.223 0.583 10 0 ACAERN C[C@@H]1CCC[C@H]1C(=O)NC1COC1 226623003 344509047 /nfs/dbraw/zinc/50/90/47/344509047.db2.gz QOKBBTDKIRURIU-VXNVDRBHSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1CCC[C@@H]1C(=O)NC1COC1 226622992 344509055 /nfs/dbraw/zinc/50/90/55/344509055.db2.gz QOKBBTDKIRURIU-APPZFPTMSA-N 0 0 183.251 0.938 10 0 ACAERN CON(C)C(=O)c1cn(C)nc1C 226638657 344509124 /nfs/dbraw/zinc/50/91/24/344509124.db2.gz CEXUVCYDEOVXNE-UHFFFAOYSA-N 0 0 183.211 0.362 10 0 ACAERN C[C@H]1CCC[C@@H]1C(=O)NC1COC1 226622998 344509181 /nfs/dbraw/zinc/50/91/81/344509181.db2.gz QOKBBTDKIRURIU-CBAPKCEASA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1CCC[C@H]1C(=O)NC1COC1 226623008 344509280 /nfs/dbraw/zinc/50/92/80/344509280.db2.gz QOKBBTDKIRURIU-IONNQARKSA-N 0 0 183.251 0.938 10 0 ACAERN COC[C@H]1CCCN(C(N)=O)C1 226658373 344509680 /nfs/dbraw/zinc/50/96/80/344509680.db2.gz GRXAEWRMCJNOLE-ZETCQYMHSA-N 0 0 172.228 0.424 10 0 ACAERN COC[C@@H]1CCCN(C(N)=O)C1 226658367 344509708 /nfs/dbraw/zinc/50/97/08/344509708.db2.gz GRXAEWRMCJNOLE-SSDOTTSWSA-N 0 0 172.228 0.424 10 0 ACAERN CC(=O)[C@](C)(N)C(F)(F)F 226697704 344510385 /nfs/dbraw/zinc/51/03/85/344510385.db2.gz DZGVABYCOSBFTI-BYPYZUCNSA-N 0 0 155.119 0.855 10 0 ACAERN Nc1cnc(N2CCC(O)CC2)s1 226721326 344510773 /nfs/dbraw/zinc/51/07/73/344510773.db2.gz MQGYEMWHTXQLOP-UHFFFAOYSA-N 0 0 199.279 0.686 10 0 ACAERN COC(=O)[C@@H](N)c1scnc1C 226703030 344510799 /nfs/dbraw/zinc/51/07/99/344510799.db2.gz RZOUVNNBOOJLQK-YFKPBYRVSA-N 0 0 186.236 0.624 10 0 ACAERN COC(=O)[C@H](N)c1scnc1C 226703037 344510819 /nfs/dbraw/zinc/51/08/19/344510819.db2.gz RZOUVNNBOOJLQK-RXMQYKEDSA-N 0 0 186.236 0.624 10 0 ACAERN COCCNc1ncc(N)s1 226722649 344510840 /nfs/dbraw/zinc/51/08/40/344510840.db2.gz PVVXHUSVHHIFGT-UHFFFAOYSA-N 0 0 173.241 0.784 10 0 ACAERN C[C@H]1CN(c2ncc(N)s2)CCO1 226721233 344510867 /nfs/dbraw/zinc/51/08/67/344510867.db2.gz KLJMMCQPYCRNGU-LURJTMIESA-N 0 0 199.279 0.950 10 0 ACAERN C[C@@H]1CN(c2ncc(N)s2)CCO1 226721227 344510887 /nfs/dbraw/zinc/51/08/87/344510887.db2.gz KLJMMCQPYCRNGU-ZCFIWIBFSA-N 0 0 199.279 0.950 10 0 ACAERN C[C@@H]1O[C@H](C)[C@@H](CNN)[C@@H]1C 226721887 344510906 /nfs/dbraw/zinc/51/09/06/344510906.db2.gz RUMYFVUULIISQV-CWKFCGSDSA-N 0 0 158.245 0.509 10 0 ACAERN Nc1cnc(N2CCC[C@H](O)C2)s1 226729013 344511194 /nfs/dbraw/zinc/51/11/94/344511194.db2.gz NXAVCBBQWNVIQB-LURJTMIESA-N 0 0 199.279 0.686 10 0 ACAERN Nc1cnc(N2CCC[C@H]2CO)s1 226732419 344511207 /nfs/dbraw/zinc/51/12/07/344511207.db2.gz LDWYFIPNEDFTKJ-LURJTMIESA-N 0 0 199.279 0.686 10 0 ACAERN C[C@@H]1COCCN1c1ncc(N)s1 226729275 344511208 /nfs/dbraw/zinc/51/12/08/344511208.db2.gz YVLWRVDNUWIYIX-ZCFIWIBFSA-N 0 0 199.279 0.950 10 0 ACAERN Nc1cnc(N2CCC[C@@H]2CO)s1 226732411 344511235 /nfs/dbraw/zinc/51/12/35/344511235.db2.gz LDWYFIPNEDFTKJ-ZCFIWIBFSA-N 0 0 199.279 0.686 10 0 ACAERN C[C@H]1COCCN1c1ncc(N)s1 226729284 344511253 /nfs/dbraw/zinc/51/12/53/344511253.db2.gz YVLWRVDNUWIYIX-LURJTMIESA-N 0 0 199.279 0.950 10 0 ACAERN C[C@H](Nc1ncc(N)s1)C(N)=O 226729333 344511275 /nfs/dbraw/zinc/51/12/75/344511275.db2.gz PUCFDFOLIBCDRS-VKHMYHEASA-N 0 0 186.240 0.011 10 0 ACAERN C[C@@H](Nc1ncc(N)s1)C(N)=O 226729326 344511283 /nfs/dbraw/zinc/51/12/83/344511283.db2.gz PUCFDFOLIBCDRS-GSVOUGTGSA-N 0 0 186.240 0.011 10 0 ACAERN CON(C)c1ncc(N)s1 226730933 344511377 /nfs/dbraw/zinc/51/13/77/344511377.db2.gz MIADYQCNDWNIIL-UHFFFAOYSA-N 0 0 159.214 0.723 10 0 ACAERN C[C@@H](O)CNc1ncc(N)s1 226728908 344511401 /nfs/dbraw/zinc/51/14/01/344511401.db2.gz ZQJOWUUIPAALIX-SCSAIBSYSA-N 0 0 173.241 0.518 10 0 ACAERN C[C@H](O)CNc1ncc(N)s1 226728916 344511420 /nfs/dbraw/zinc/51/14/20/344511420.db2.gz ZQJOWUUIPAALIX-BYPYZUCNSA-N 0 0 173.241 0.518 10 0 ACAERN C[C@@H](CO)Nc1ncc(N)s1 226728936 344511426 /nfs/dbraw/zinc/51/14/26/344511426.db2.gz JRKSBUJDLUPVLW-BYPYZUCNSA-N 0 0 173.241 0.518 10 0 ACAERN Nc1cnc(N2CCC[C@@H](O)C2)s1 226729003 344511512 /nfs/dbraw/zinc/51/15/12/344511512.db2.gz NXAVCBBQWNVIQB-ZCFIWIBFSA-N 0 0 199.279 0.686 10 0 ACAERN Nc1cnc(NCc2nc[nH]n2)s1 226744789 344511749 /nfs/dbraw/zinc/51/17/49/344511749.db2.gz FDMUWNLPXZVXNU-UHFFFAOYSA-N 0 0 196.239 0.456 10 0 ACAERN Nc1cnc(NC2CC(O)C2)s1 226746386 344511766 /nfs/dbraw/zinc/51/17/66/344511766.db2.gz CKVGQXPLRHYGLV-UHFFFAOYSA-N 0 0 185.252 0.661 10 0 ACAERN Nc1cnc(NCC2CC(O)C2)s1 226746395 344511786 /nfs/dbraw/zinc/51/17/86/344511786.db2.gz YRYISDNTCUYBPZ-UHFFFAOYSA-N 0 0 199.279 0.908 10 0 ACAERN Nc1cnc(N2CC[C@H](O)C2)s1 226741662 344511802 /nfs/dbraw/zinc/51/18/02/344511802.db2.gz FZBFIGCVYJDJLB-YFKPBYRVSA-N 0 0 185.252 0.296 10 0 ACAERN CNC(=S)NCc1nc(C)c(C)o1 226742875 344511804 /nfs/dbraw/zinc/51/18/04/344511804.db2.gz MUXUSSBGLPAGFR-UHFFFAOYSA-N 0 0 199.279 0.885 10 0 ACAERN C[C@@H]1CCC[C@H]1C(=O)NC(N)=O 226744165 344511821 /nfs/dbraw/zinc/51/18/21/344511821.db2.gz JSQGBAPEFPOXPU-PHDIDXHHSA-N 0 0 170.212 0.618 10 0 ACAERN CC(C)(O)CNc1ncc(N)s1 226745341 344511858 /nfs/dbraw/zinc/51/18/58/344511858.db2.gz DUXNPSCOTGTCOI-UHFFFAOYSA-N 0 0 187.268 0.908 10 0 ACAERN Nc1cnc(N2CCCOCC2)s1 226741841 344511900 /nfs/dbraw/zinc/51/19/00/344511900.db2.gz SKOKYCDDHREZQY-UHFFFAOYSA-N 0 0 199.279 0.952 10 0 ACAERN Nc1cnc(N2CC[C@@H](O)C2)s1 226741654 344511907 /nfs/dbraw/zinc/51/19/07/344511907.db2.gz FZBFIGCVYJDJLB-RXMQYKEDSA-N 0 0 185.252 0.296 10 0 ACAERN Nc1cnc(N2CC[C@@H](CO)C2)s1 226750950 344512197 /nfs/dbraw/zinc/51/21/97/344512197.db2.gz LOWGMPHRDHEDEY-ZCFIWIBFSA-N 0 0 199.279 0.544 10 0 ACAERN Nc1cnc(N[C@H]2CCOC2)s1 226748565 344512203 /nfs/dbraw/zinc/51/22/03/344512203.db2.gz MZYGPWZKUPFVOX-YFKPBYRVSA-N 0 0 185.252 0.926 10 0 ACAERN CN(c1ncc(N)s1)[C@H]1CCOC1 226750148 344512220 /nfs/dbraw/zinc/51/22/20/344512220.db2.gz BAJBNUHJIBMPEW-LURJTMIESA-N 0 0 199.279 0.950 10 0 ACAERN Nc1cnc(NC2(CO)CC2)s1 226752855 344512246 /nfs/dbraw/zinc/51/22/46/344512246.db2.gz MPRXCBINVFZMAA-UHFFFAOYSA-N 0 0 185.252 0.662 10 0 ACAERN CN(c1ncc(N)s1)[C@@H]1CCOC1 226750139 344512258 /nfs/dbraw/zinc/51/22/58/344512258.db2.gz BAJBNUHJIBMPEW-ZCFIWIBFSA-N 0 0 199.279 0.950 10 0 ACAERN Nc1cnc(-n2cncn2)s1 226754140 344512793 /nfs/dbraw/zinc/51/27/93/344512793.db2.gz JXYNRAYAGJJSQV-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN Cc1nc(C)n(-c2ncc(N)s2)n1 226754306 344512814 /nfs/dbraw/zinc/51/28/14/344512814.db2.gz SPJBITNKZHGYQL-UHFFFAOYSA-N 0 0 195.251 0.923 10 0 ACAERN CCS(=O)(=O)c1ncc(N)s1 226767251 344513259 /nfs/dbraw/zinc/51/32/59/344513259.db2.gz OZDATLYVRJMFND-UHFFFAOYSA-N 0 0 192.265 0.519 10 0 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/nfs/dbraw/zinc/51/47/61/344514761.db2.gz CVYADHYUUDLNFI-VQVTYTSYSA-N 0 0 189.280 0.943 10 0 ACAERN CC1(CNC(=O)c2cn[nH]n2)CCC1 226822344 344514992 /nfs/dbraw/zinc/51/49/92/344514992.db2.gz LRVSRGOZYQJPDN-UHFFFAOYSA-N 0 0 194.238 0.725 10 0 ACAERN Cn1cc([C@@H](N)C(=O)C2CC2)cn1 226815818 344515062 /nfs/dbraw/zinc/51/50/62/344515062.db2.gz SWQRPHOPDLGFLS-MRVPVSSYSA-N 0 0 179.223 0.399 10 0 ACAERN O=C([O-])[C@@H]1CS[C@@H]2CCC[C@@H]2[NH2+]1 226821876 344515071 /nfs/dbraw/zinc/51/50/71/344515071.db2.gz UCNRYQKNQMHUOZ-LYFYHCNISA-N 0 0 187.264 0.697 10 0 ACAERN Cn1cc([C@H](N)C(=O)C2CC2)cn1 226815828 344515082 /nfs/dbraw/zinc/51/50/82/344515082.db2.gz SWQRPHOPDLGFLS-QMMMGPOBSA-N 0 0 179.223 0.399 10 0 ACAERN C[C@@H]1[NH2+][C@H](C(=O)[O-])CS[C@@H]1C 226829837 344515105 /nfs/dbraw/zinc/51/51/05/344515105.db2.gz QDWOHFDURSZABA-JKUQZMGJSA-N 0 0 175.253 0.553 10 0 ACAERN OC[C@H]1CN([C@@H]2C=CCCC2)CCO1 226814980 344515144 /nfs/dbraw/zinc/51/51/44/344515144.db2.gz TWEMLFBOJQAWIC-GHMZBOCLSA-N 0 0 197.278 0.788 10 0 ACAERN O=C([O-])[C@@H]1CS[C@H]2CCC[C@@H]2[NH2+]1 226821884 344515154 /nfs/dbraw/zinc/51/51/54/344515154.db2.gz UCNRYQKNQMHUOZ-ACZMJKKPSA-N 0 0 187.264 0.697 10 0 ACAERN COC(=O)[C@@H]1CS[C@H](C)[C@@H](C)N1 226829887 344515160 /nfs/dbraw/zinc/51/51/60/344515160.db2.gz VUUJLSGQDQONDY-QYNIQEEDSA-N 0 0 189.280 0.641 10 0 ACAERN COC(=O)[C@@H]1CS[C@@H](C)[C@@H](C)N1 226829881 344515165 /nfs/dbraw/zinc/51/51/65/344515165.db2.gz VUUJLSGQDQONDY-VQVTYTSYSA-N 0 0 189.280 0.641 10 0 ACAERN C[C@H]([C@@H]1CCCO1)N1C[C@@H](O)CC1=O 226881785 344516496 /nfs/dbraw/zinc/51/64/96/344516496.db2.gz GLHNZIPJPFNBFP-VGMNWLOBSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@H]([C@H]1CCCO1)N1C[C@@H](O)CC1=O 226881801 344516530 /nfs/dbraw/zinc/51/65/30/344516530.db2.gz GLHNZIPJPFNBFP-HRDYMLBCSA-N 0 0 199.250 0.147 10 0 ACAERN C[C@@H]1CCC[C@@H]1N1C[C@@H](O)CC1=O 226882265 344516540 /nfs/dbraw/zinc/51/65/40/344516540.db2.gz YOQSTEHRZGSKHL-VGMNWLOBSA-N 0 0 183.251 0.768 10 0 ACAERN 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/nfs/dbraw/zinc/51/93/32/344519332.db2.gz RVEFDZGACKOIEO-RITPCOANSA-N 0 0 167.216 0.421 10 0 ACAERN CC[C@H]1C[C@H]1Nc1nnnn1C 227013811 344519344 /nfs/dbraw/zinc/51/93/44/344519344.db2.gz RVEFDZGACKOIEO-NTSWFWBYSA-N 0 0 167.216 0.421 10 0 ACAERN C[C@H](O)CCNc1nccnc1N 227010114 344519361 /nfs/dbraw/zinc/51/93/61/344519361.db2.gz PSMQWIAGCYEABD-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN C[C@@H](O)CCNc1nccnc1N 227010105 344519378 /nfs/dbraw/zinc/51/93/78/344519378.db2.gz PSMQWIAGCYEABD-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN CC[C@H]1C[C@@H]1NC(N)=O 227036291 344519575 /nfs/dbraw/zinc/51/95/75/344519575.db2.gz QMPFFJUGUAGDFR-WHFBIAKZSA-N 0 0 128.175 0.453 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)NC 227036319 344519583 /nfs/dbraw/zinc/51/95/83/344519583.db2.gz TVJIEPSRZQEPNK-WDSKDSINSA-N 0 0 142.202 0.714 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)NC 227036334 344519624 /nfs/dbraw/zinc/51/96/24/344519624.db2.gz TVJIEPSRZQEPNK-NTSWFWBYSA-N 0 0 142.202 0.714 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(N)=O 227036282 344519631 /nfs/dbraw/zinc/51/96/31/344519631.db2.gz QMPFFJUGUAGDFR-UHNVWZDZSA-N 0 0 128.175 0.453 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)N1CCOCC1 227033147 344519760 /nfs/dbraw/zinc/51/97/60/344519760.db2.gz RZXUCJAFBSDHLQ-IUCAKERBSA-N 0 0 198.266 0.827 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)N1CCOCC1 227033139 344519791 /nfs/dbraw/zinc/51/97/91/344519791.db2.gz RZXUCJAFBSDHLQ-BDAKNGLRSA-N 0 0 198.266 0.827 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)N1CCOCC1 227033166 344519852 /nfs/dbraw/zinc/51/98/52/344519852.db2.gz RZXUCJAFBSDHLQ-DTWKUNHWSA-N 0 0 198.266 0.827 10 0 ACAERN CC[C@@H]1C[C@H]1NC(N)=O 227036297 344519895 /nfs/dbraw/zinc/51/98/95/344519895.db2.gz QMPFFJUGUAGDFR-RFZPGFLSSA-N 0 0 128.175 0.453 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)NC 227036316 344519897 /nfs/dbraw/zinc/51/98/97/344519897.db2.gz TVJIEPSRZQEPNK-RITPCOANSA-N 0 0 142.202 0.714 10 0 ACAERN CC[C@H]1C[C@H]1NC(N)=O 227036305 344519899 /nfs/dbraw/zinc/51/98/99/344519899.db2.gz QMPFFJUGUAGDFR-CRCLSJGQSA-N 0 0 128.175 0.453 10 0 ACAERN 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/nfs/dbraw/zinc/52/23/31/344522331.db2.gz HOVRVWDEZHQHHW-UHFFFAOYSA-N 0 0 169.184 0.412 10 0 ACAERN C[C@@H]1CC[C@H](c2[nH]c(=O)[nH]c2N)O1 227100155 344522660 /nfs/dbraw/zinc/52/26/60/344522660.db2.gz JFDDUDNSEVPNJW-PBXRRBTRSA-N 0 0 183.211 0.003 10 0 ACAERN C[C@@H]1CC[C@@H](c2[nH]c(=O)[nH]c2N)O1 227100134 344522969 /nfs/dbraw/zinc/52/29/69/344522969.db2.gz JFDDUDNSEVPNJW-SRQIZXRXSA-N 0 0 183.211 0.003 10 0 ACAERN Cc1cncc(NC(N)=O)c1 227104746 344523246 /nfs/dbraw/zinc/52/32/46/344523246.db2.gz IAEVEYGBDFECCR-UHFFFAOYSA-N 0 0 151.169 0.881 10 0 ACAERN O=C(NCc1ncon1)NC1CC1 227111379 344523269 /nfs/dbraw/zinc/52/32/69/344523269.db2.gz VPEBJRQHMMGXOE-UHFFFAOYSA-N 0 0 182.183 0.031 10 0 ACAERN O=C(NCc1ncon1)C1CC1 227109011 344523296 /nfs/dbraw/zinc/52/32/96/344523296.db2.gz TUXOGGBQJGYXSB-UHFFFAOYSA-N 0 0 167.168 0.096 10 0 ACAERN CCC(=O)NCc1ncon1 227108694 344523563 /nfs/dbraw/zinc/52/35/63/344523563.db2.gz XAGPJSOJKQEVRI-UHFFFAOYSA-N 0 0 155.157 0.096 10 0 ACAERN O=C(NCc1ncon1)c1ccco1 227108622 344523654 /nfs/dbraw/zinc/52/36/54/344523654.db2.gz TUJSKMXANZQHSZ-UHFFFAOYSA-N 0 0 193.162 0.593 10 0 ACAERN C[C@@H]1CC[C@H](O)[C@@H](C[C@@H](O)CO)C1 227153001 344523873 /nfs/dbraw/zinc/52/38/73/344523873.db2.gz FEGUKQLEQDWUGP-KYXWUPHJSA-N 0 0 188.267 0.527 10 0 ACAERN C[C@@H]1CCC(=O)[C@H](C[C@@H](O)CO)C1 227148128 344523892 /nfs/dbraw/zinc/52/38/92/344523892.db2.gz KDZKXVVFJSMVCK-HRDYMLBCSA-N 0 0 186.251 0.735 10 0 ACAERN CC(=O)CN1CCO[C@H]2CCC[C@H]21 227157603 344523912 /nfs/dbraw/zinc/52/39/12/344523912.db2.gz OBFLBQHAOZRKMH-ZJUUUORDSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1CCC(=O)[C@@H](C[C@@H](O)CO)C1 227148118 344523954 /nfs/dbraw/zinc/52/39/54/344523954.db2.gz KDZKXVVFJSMVCK-IWSPIJDZSA-N 0 0 186.251 0.735 10 0 ACAERN CC(=O)CN1CCO[C@@H]2CCC[C@H]21 227157594 344523984 /nfs/dbraw/zinc/52/39/84/344523984.db2.gz OBFLBQHAOZRKMH-NXEZZACHSA-N 0 0 183.251 0.829 10 0 ACAERN OC[C@H](O)C[C@@H]1CCCCC[C@@H]1O 227151161 344523995 /nfs/dbraw/zinc/52/39/95/344523995.db2.gz 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C[C@H]1OCC[C@]1(O)CN1CCCC1=O 227195117 344524890 /nfs/dbraw/zinc/52/48/90/344524890.db2.gz UGYFLADQYMTTAS-SCZZXKLOSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@@H]1OCC[C@]1(O)CN1CCCC1=O 227195111 344524933 /nfs/dbraw/zinc/52/49/33/344524933.db2.gz UGYFLADQYMTTAS-WPRPVWTQSA-N 0 0 199.250 0.149 10 0 ACAERN C[N@H+](CC(=O)[O-])[C@@H]1CCN2CCC[C@@H]12 227194174 344524957 /nfs/dbraw/zinc/52/49/57/344524957.db2.gz HBZOTGGBAAVCCH-BDAKNGLRSA-N 0 0 198.266 0.240 10 0 ACAERN C[N@H+](CC(=O)[O-])[C@H]1CCN2CCC[C@@H]12 227194182 344525029 /nfs/dbraw/zinc/52/50/29/344525029.db2.gz HBZOTGGBAAVCCH-IUCAKERBSA-N 0 0 198.266 0.240 10 0 ACAERN O=C([O-])[C@H](F)[C@@H]1CC[N@@H+]2CCC[C@@H]12 227198783 344525045 /nfs/dbraw/zinc/52/50/45/344525045.db2.gz WBXKCUXWOICNTE-GJMOJQLCSA-N 0 0 187.214 0.893 10 0 ACAERN C[C@H]1OCC[C@@]1(O)CN1CCCC1=O 227195104 344525080 /nfs/dbraw/zinc/52/50/80/344525080.db2.gz UGYFLADQYMTTAS-PSASIEDQSA-N 0 0 199.250 0.149 10 0 ACAERN O[C@@]1(Cn2cccc2)CCOC1 227192293 344525098 /nfs/dbraw/zinc/52/50/98/344525098.db2.gz ZLUNEUPFRQQLOA-SECBINFHSA-N 0 0 167.208 0.640 10 0 ACAERN C[C@@H]1OCC[C@@]1(O)CN1CCCC1=O 227195099 344525100 /nfs/dbraw/zinc/52/51/00/344525100.db2.gz UGYFLADQYMTTAS-WCBMZHEXSA-N 0 0 199.250 0.149 10 0 ACAERN O=C([O-])[C@H](F)[C@H]1CC[N@@H+]2CCC[C@@H]12 227198794 344525165 /nfs/dbraw/zinc/52/51/65/344525165.db2.gz WBXKCUXWOICNTE-BIIVOSGPSA-N 0 0 187.214 0.893 10 0 ACAERN O[C@]1(Cn2cccc2)CCOC1 227192296 344525218 /nfs/dbraw/zinc/52/52/18/344525218.db2.gz ZLUNEUPFRQQLOA-VIFPVBQESA-N 0 0 167.208 0.640 10 0 ACAERN C[C@H]1CN(C)CC[N@H+]1[C@H](C)C(=O)[O-] 227226810 344526037 /nfs/dbraw/zinc/52/60/37/344526037.db2.gz QLZJRBMROVDFMH-JGVFFNPUSA-N 0 0 186.255 0.095 10 0 ACAERN CC(C)(C)[C@H](N)c1nc(C(N)=O)no1 227225731 344526111 /nfs/dbraw/zinc/52/61/11/344526111.db2.gz SPGUJJDUDKZNTM-SCSAIBSYSA-N 0 0 198.226 0.214 10 0 ACAERN CNC(=O)c1noc([C@H](N)C(C)C)n1 227231585 344526152 /nfs/dbraw/zinc/52/61/52/344526152.db2.gz BJAXITMCPUFVLW-RXMQYKEDSA-N 0 0 198.226 0.085 10 0 ACAERN Cn1ccc(CCNC#N)n1 227229683 344526241 /nfs/dbraw/zinc/52/62/41/344526241.db2.gz CZOYZFNUXOPJGX-UHFFFAOYSA-N 0 0 150.185 0.033 10 0 ACAERN CC[C@H]1NCCn2c(C)nnc21 227245533 344526203 /nfs/dbraw/zinc/52/62/03/344526203.db2.gz JUBAZWFSSCUFQS-SSDOTTSWSA-N 0 0 166.228 0.641 10 0 ACAERN C[C@H]1CN(C)CC[N@H+]1[C@@H](C)C(=O)[O-] 227226803 344526250 /nfs/dbraw/zinc/52/62/50/344526250.db2.gz QLZJRBMROVDFMH-YUMQZZPRSA-N 0 0 186.255 0.095 10 0 ACAERN CC[C@@H]1NCCn2c(C)nnc21 227245528 344526294 /nfs/dbraw/zinc/52/62/94/344526294.db2.gz JUBAZWFSSCUFQS-ZETCQYMHSA-N 0 0 166.228 0.641 10 0 ACAERN CC[C@@H]1NCCn2c(COC)nnc21 227249178 344526574 /nfs/dbraw/zinc/52/65/74/344526574.db2.gz QKUSLBJQXOMCSJ-ZETCQYMHSA-N 0 0 196.254 0.479 10 0 ACAERN CCC[C@H]1NCCn2cnnc21 227267602 344526606 /nfs/dbraw/zinc/52/66/06/344526606.db2.gz DUFAVXKDNBVKEZ-SSDOTTSWSA-N 0 0 166.228 0.723 10 0 ACAERN CC[C@H]1NCCn2cnnc21 227247492 344526614 /nfs/dbraw/zinc/52/66/14/344526614.db2.gz OJVKIOCFIMREKL-ZCFIWIBFSA-N 0 0 152.201 0.332 10 0 ACAERN CC(C)(C)[C@H]1NCCn2cnnc21 227259224 344526639 /nfs/dbraw/zinc/52/66/39/344526639.db2.gz BKNRTWGZLPTHHR-ZETCQYMHSA-N 0 0 180.255 0.969 10 0 ACAERN CC(C)(C)[C@@H]1NCCn2cnnc21 227259216 344526662 /nfs/dbraw/zinc/52/66/62/344526662.db2.gz BKNRTWGZLPTHHR-SSDOTTSWSA-N 0 0 180.255 0.969 10 0 ACAERN Cc1nnc2n1CCN[C@@H]2C1CC1 227254526 344526727 /nfs/dbraw/zinc/52/67/27/344526727.db2.gz HEQBCCZFTLPHEC-MRVPVSSYSA-N 0 0 178.239 0.641 10 0 ACAERN CC[C@@H]1NCCn2cnnc21 227247484 344526747 /nfs/dbraw/zinc/52/67/47/344526747.db2.gz OJVKIOCFIMREKL-LURJTMIESA-N 0 0 152.201 0.332 10 0 ACAERN Cc1nnc2n1CCN[C@H]2C1CC1 227254532 344526803 /nfs/dbraw/zinc/52/68/03/344526803.db2.gz HEQBCCZFTLPHEC-QMMMGPOBSA-N 0 0 178.239 0.641 10 0 ACAERN CC[C@H]1NCCn2c(COC)nnc21 227249182 344526814 /nfs/dbraw/zinc/52/68/14/344526814.db2.gz QKUSLBJQXOMCSJ-SSDOTTSWSA-N 0 0 196.254 0.479 10 0 ACAERN c1nnc2n1CCN[C@@H]2C1CC1 227256001 344526820 /nfs/dbraw/zinc/52/68/20/344526820.db2.gz NWFUWJLFSJQXGL-SSDOTTSWSA-N 0 0 164.212 0.332 10 0 ACAERN c1nnc2n1CCN[C@H]2C1CC1 227256006 344526843 /nfs/dbraw/zinc/52/68/43/344526843.db2.gz NWFUWJLFSJQXGL-ZETCQYMHSA-N 0 0 164.212 0.332 10 0 ACAERN CCc1nnc2n1CCN[C@@H]2CC 227247943 344526901 /nfs/dbraw/zinc/52/69/01/344526901.db2.gz DIYWPORZXKWVDL-SSDOTTSWSA-N 0 0 180.255 0.895 10 0 ACAERN CCC[C@@H]1NCCn2cnnc21 227267594 344526924 /nfs/dbraw/zinc/52/69/24/344526924.db2.gz DUFAVXKDNBVKEZ-ZETCQYMHSA-N 0 0 166.228 0.723 10 0 ACAERN CO[C@@H](C[NH3+])c1nnc2n1CCCC2 227297055 344527748 /nfs/dbraw/zinc/52/77/48/344527748.db2.gz WWLVYAROZMIDDS-ZETCQYMHSA-N 0 0 196.254 0.261 10 0 ACAERN CO[C@H](C[NH3+])c1nc(C)no1 227297462 344527803 /nfs/dbraw/zinc/52/78/03/344527803.db2.gz ZWHJTQDONPFNNU-RXMQYKEDSA-N 0 0 157.173 0.024 10 0 ACAERN CO[C@H](C[NH3+])c1nnc2n1CCCC2 227297056 344528036 /nfs/dbraw/zinc/52/80/36/344528036.db2.gz WWLVYAROZMIDDS-SSDOTTSWSA-N 0 0 196.254 0.261 10 0 ACAERN C[C@H]([NH2+][C@H]1CCC[C@@H](O)C1)C(=O)[O-] 227302358 344528157 /nfs/dbraw/zinc/52/81/57/344528157.db2.gz VGOFJIPLLUCAAJ-BIIVOSGPSA-N 0 0 187.239 0.353 10 0 ACAERN C[N@@H+]1CCC[C@@H]([C@@H](F)C(=O)[O-])C1 227315524 344528324 /nfs/dbraw/zinc/52/83/24/344528324.db2.gz ALKBLCZPDQKGGE-RNFRBKRXSA-N 0 0 175.203 0.751 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCC[C@@H](O)C1)C(=O)[O-] 227302344 344528356 /nfs/dbraw/zinc/52/83/56/344528356.db2.gz VGOFJIPLLUCAAJ-XLPZGREQSA-N 0 0 187.239 0.353 10 0 ACAERN C[N@@H+]1CCC[C@H]([C@@H](F)C(=O)[O-])C1 227315512 344528367 /nfs/dbraw/zinc/52/83/67/344528367.db2.gz ALKBLCZPDQKGGE-NKWVEPMBSA-N 0 0 175.203 0.751 10 0 ACAERN C[C@H]1CO[C@H](C)CN1c1n[nH]c(N)n1 227322686 344528674 /nfs/dbraw/zinc/52/86/74/344528674.db2.gz OBTYVNUFRFPMIL-NTSWFWBYSA-N 0 0 197.242 0.001 10 0 ACAERN CO[C@H]1CNc2cc[nH+]cc2NC1 227340370 344528741 /nfs/dbraw/zinc/52/87/41/344528741.db2.gz NUUWDNQTPXZFLY-ZETCQYMHSA-N 0 0 179.223 0.934 10 0 ACAERN COC(=O)[C@H](O)[C@H]1CCC[C@@H]1C 227377905 344529852 /nfs/dbraw/zinc/52/98/52/344529852.db2.gz TXJSNLPBBYLPOB-BIIVOSGPSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)[C@H](O)[C@@H]1CCC[C@@H]1C 227377893 344530144 /nfs/dbraw/zinc/53/01/44/344530144.db2.gz TXJSNLPBBYLPOB-XLPZGREQSA-N 0 0 172.224 0.957 10 0 ACAERN Cc1nn(C)cc1-c1nnc(N)o1 227418818 344530458 /nfs/dbraw/zinc/53/04/58/344530458.db2.gz MTDSOPIBOYRLSA-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN NC(=S)N1CCC[C@H](CCO)C1 227395806 344530570 /nfs/dbraw/zinc/53/05/70/344530570.db2.gz VCSPWEPURSJJDL-SSDOTTSWSA-N 0 0 188.296 0.324 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@H]1CCOC1 227443049 344530819 /nfs/dbraw/zinc/53/08/19/344530819.db2.gz ZPMVREBKTGNRJH-QMMMGPOBSA-N 0 0 194.234 0.948 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@@H]1CCOC1 227443042 344530951 /nfs/dbraw/zinc/53/09/51/344530951.db2.gz ZPMVREBKTGNRJH-MRVPVSSYSA-N 0 0 194.234 0.948 10 0 ACAERN CCNC(=O)NCCc1nc(C)no1 227447764 344531067 /nfs/dbraw/zinc/53/10/67/344531067.db2.gz AUDDUADTROLSRJ-UHFFFAOYSA-N 0 0 198.226 0.240 10 0 ACAERN CC(=O)CN1C[C@@H]2CCC[N@H+]2C[C@@H]1C 227467599 344531117 /nfs/dbraw/zinc/53/11/17/344531117.db2.gz SFVZQAPLRZPURA-ONGXEEELSA-N 0 0 196.294 0.744 10 0 ACAERN Cc1nn(C)cc1NC1COC1 227468970 344531135 /nfs/dbraw/zinc/53/11/35/344531135.db2.gz HSBLZSIIMUCXSQ-UHFFFAOYSA-N 0 0 167.212 0.539 10 0 ACAERN Cc1nn(C)cc1NCCO 227482248 344531439 /nfs/dbraw/zinc/53/14/39/344531439.db2.gz IGVKQERYEBZIJQ-UHFFFAOYSA-N 0 0 155.201 0.133 10 0 ACAERN Cc1nn(C)cc1NC(N)=S 227477727 344531450 /nfs/dbraw/zinc/53/14/50/344531450.db2.gz WORDXORTRMTPIG-UHFFFAOYSA-N 0 0 170.241 0.384 10 0 ACAERN Cc1nn(C)cc1N[C@@H](C)[C@H](C)O 227484503 344531510 /nfs/dbraw/zinc/53/15/10/344531510.db2.gz ZOXWKWBMEAABTN-XPUUQOCRSA-N 0 0 183.255 0.910 10 0 ACAERN Cc1nn(C)cc1NC[C@@H](C)O 227483725 344531512 /nfs/dbraw/zinc/53/15/12/344531512.db2.gz PLGFTZGFFCLVJS-ZCFIWIBFSA-N 0 0 169.228 0.521 10 0 ACAERN Cc1nn(C)cc1NC[C@H](C)C(N)=O 227482149 344531574 /nfs/dbraw/zinc/53/15/74/344531574.db2.gz CRFACFYGNIIZPC-LURJTMIESA-N 0 0 196.254 0.262 10 0 ACAERN Cc1nn(C)cc1NC[C@H](C)O 227483730 344531584 /nfs/dbraw/zinc/53/15/84/344531584.db2.gz PLGFTZGFFCLVJS-LURJTMIESA-N 0 0 169.228 0.521 10 0 ACAERN Cc1nn(C)cc1[C@@H](NN)C1CC1 227481655 344531606 /nfs/dbraw/zinc/53/16/06/344531606.db2.gz YHWZGZARMNKXHL-VIFPVBQESA-N 0 0 180.255 0.643 10 0 ACAERN Cc1nn(C)cc1N[C@H](C)[C@@H](C)O 227484497 344531607 /nfs/dbraw/zinc/53/16/07/344531607.db2.gz ZOXWKWBMEAABTN-HTRCEHHLSA-N 0 0 183.255 0.910 10 0 ACAERN Cc1nn(C)cc1N[C@@H](C)[C@@H](C)O 227484490 344531654 /nfs/dbraw/zinc/53/16/54/344531654.db2.gz ZOXWKWBMEAABTN-POYBYMJQSA-N 0 0 183.255 0.910 10 0 ACAERN Cc1nn(C)cc1NN 227479415 344531675 /nfs/dbraw/zinc/53/16/75/344531675.db2.gz MCHWLTZJEHZZGQ-UHFFFAOYSA-N 0 0 126.163 0.014 10 0 ACAERN CC[C@@H](NN)c1cn(C)nc1C 227478185 344531714 /nfs/dbraw/zinc/53/17/14/344531714.db2.gz DDIWISCXUJGZLE-MRVPVSSYSA-N 0 0 168.244 0.643 10 0 ACAERN Cc1nn(C)cc1NC[C@@H](C)C(N)=O 227482143 344531715 /nfs/dbraw/zinc/53/17/15/344531715.db2.gz CRFACFYGNIIZPC-ZCFIWIBFSA-N 0 0 196.254 0.262 10 0 ACAERN Cc1nn(C)cc1N1CCC(=O)C1 227492844 344532158 /nfs/dbraw/zinc/53/21/58/344532158.db2.gz HQQBEYIBWORSFW-UHFFFAOYSA-N 0 0 179.223 0.508 10 0 ACAERN COC(=O)/C=C\N1CCC[C@@H](O)C1 227492836 344532276 /nfs/dbraw/zinc/53/22/76/344532276.db2.gz ABOHUEVPNWNWMM-RZAAKKIOSA-N 0 0 185.223 0.130 10 0 ACAERN C[C@H](O)[C@H](N)c1nc([C@@H]2C[C@@H]2C)no1 227492197 344532304 /nfs/dbraw/zinc/53/23/04/344532304.db2.gz BKEMNUUPYRFGSY-YTLHQDLWSA-N 0 0 197.238 0.574 10 0 ACAERN Cc1nc(CN[C@H]2CCO[C@@H]2C)no1 227510690 344532624 /nfs/dbraw/zinc/53/26/24/344532624.db2.gz BZGQLXZESJRQMR-SVRRBLITSA-N 0 0 197.238 0.645 10 0 ACAERN Cc1nn(C)cc1N1CN=NC1=S 227499770 344532728 /nfs/dbraw/zinc/53/27/28/344532728.db2.gz NKQAHXXKWVKVAK-UHFFFAOYSA-N 0 0 195.251 0.598 10 0 ACAERN Cc1nc(CN[C@H]2CCO[C@H]2C)no1 227510702 344532737 /nfs/dbraw/zinc/53/27/37/344532737.db2.gz BZGQLXZESJRQMR-XPUUQOCRSA-N 0 0 197.238 0.645 10 0 ACAERN Cc1nc(CN[C@@H]2CCO[C@H]2C)no1 227510697 344532743 /nfs/dbraw/zinc/53/27/43/344532743.db2.gz BZGQLXZESJRQMR-POYBYMJQSA-N 0 0 197.238 0.645 10 0 ACAERN Cc1nc(CN[C@@H]2CCO[C@@H]2C)no1 227510683 344532814 /nfs/dbraw/zinc/53/28/14/344532814.db2.gz BZGQLXZESJRQMR-HTRCEHHLSA-N 0 0 197.238 0.645 10 0 ACAERN Cc1nnc(CN[C@H]2CCO[C@H]2C)o1 227514342 344533045 /nfs/dbraw/zinc/53/30/45/344533045.db2.gz FEDQCCNQFCVLNP-XPUUQOCRSA-N 0 0 197.238 0.645 10 0 ACAERN Cn1nccc1CNc1cnns1 227514065 344533082 /nfs/dbraw/zinc/53/30/82/344533082.db2.gz OLUFOTZIGZSWIY-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cn1cncc1CNc1cnns1 227513311 344533087 /nfs/dbraw/zinc/53/30/87/344533087.db2.gz YIKMVFWJUWCLON-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cc1nn(C)cc1-n1cnnc1Cl 227514333 344533108 /nfs/dbraw/zinc/53/31/08/344533108.db2.gz DUJVCECGTFSLEU-UHFFFAOYSA-N 0 0 197.629 0.963 10 0 ACAERN Cn1cc(CNc2cnns2)cn1 227513983 344533171 /nfs/dbraw/zinc/53/31/71/344533171.db2.gz LCUIZVLDECAEDI-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cc1nnc(CN[C@@H]2CCO[C@@H]2C)o1 227514322 344533210 /nfs/dbraw/zinc/53/32/10/344533210.db2.gz FEDQCCNQFCVLNP-HTRCEHHLSA-N 0 0 197.238 0.645 10 0 ACAERN Cn1nncc1CNc1cnns1 227514079 344533241 /nfs/dbraw/zinc/53/32/41/344533241.db2.gz AEFRMNHDSZTUQD-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN COC[C@@H](C)Nc1cnns1 227513826 344533267 /nfs/dbraw/zinc/53/32/67/344533267.db2.gz VRCYOUBTVLLWLY-RXMQYKEDSA-N 0 0 173.241 0.985 10 0 ACAERN Cc1nnc(CN[C@@H]2CCO[C@H]2C)o1 227514336 344533271 /nfs/dbraw/zinc/53/32/71/344533271.db2.gz FEDQCCNQFCVLNP-POYBYMJQSA-N 0 0 197.238 0.645 10 0 ACAERN Cc1nnc(CN[C@H]2CCO[C@@H]2C)o1 227514331 344533285 /nfs/dbraw/zinc/53/32/85/344533285.db2.gz FEDQCCNQFCVLNP-SVRRBLITSA-N 0 0 197.238 0.645 10 0 ACAERN COC[C@H](C)Nc1cnns1 227513833 344533312 /nfs/dbraw/zinc/53/33/12/344533312.db2.gz VRCYOUBTVLLWLY-YFKPBYRVSA-N 0 0 173.241 0.985 10 0 ACAERN Cc1nn(C)cc1N1CCNC1=O 227521873 344533379 /nfs/dbraw/zinc/53/33/79/344533379.db2.gz NJQPIPNWINBJBO-UHFFFAOYSA-N 0 0 180.211 0.258 10 0 ACAERN Cc1cnn(CCNC(=O)C(C)C)c1 227525811 344533449 /nfs/dbraw/zinc/53/34/49/344533449.db2.gz RHNIXKLNCQCFFK-UHFFFAOYSA-N 0 0 195.266 0.964 10 0 ACAERN COC(=O)NC[C@@H]1CCC[C@H](O)C1 227521871 344533475 /nfs/dbraw/zinc/53/34/75/344533475.db2.gz VZEIZXJOVJRPGQ-SFYZADRCSA-N 0 0 187.239 0.894 10 0 ACAERN CNc1noc(N)c1C(=O)OC 227527383 344533510 /nfs/dbraw/zinc/53/35/10/344533510.db2.gz TVMJBRIMIZVNDX-UHFFFAOYSA-N 0 0 171.156 0.085 10 0 ACAERN CNC(=O)NCCn1cc(C)cn1 227531306 344533534 /nfs/dbraw/zinc/53/35/34/344533534.db2.gz HMSSXBGBPWPUMY-UHFFFAOYSA-N 0 0 182.227 0.121 10 0 ACAERN CCC(=O)NCCn1cc(C)cn1 227525877 344533543 /nfs/dbraw/zinc/53/35/43/344533543.db2.gz HDMOFDZXEIMAMK-UHFFFAOYSA-N 0 0 181.239 0.718 10 0 ACAERN COC(=O)c1c(NC2CC2)noc1N 227527248 344533567 /nfs/dbraw/zinc/53/35/67/344533567.db2.gz IBDBYAQBWXCRBO-UHFFFAOYSA-N 0 0 197.194 0.618 10 0 ACAERN COC(=O)NC[C@H]1CCC[C@H](O)C1 227521878 344533589 /nfs/dbraw/zinc/53/35/89/344533589.db2.gz VZEIZXJOVJRPGQ-YUMQZZPRSA-N 0 0 187.239 0.894 10 0 ACAERN CCNC(=O)NCCn1cc(C)cn1 227531321 344533616 /nfs/dbraw/zinc/53/36/16/344533616.db2.gz OWQIJCGZXYVGST-UHFFFAOYSA-N 0 0 196.254 0.511 10 0 ACAERN Cc1cnn(CCNC(=O)N(C)C)c1 227525690 344533625 /nfs/dbraw/zinc/53/36/25/344533625.db2.gz KDEIQJVREQGQEU-UHFFFAOYSA-N 0 0 196.254 0.463 10 0 ACAERN Cc1cnn(CCNC(=O)C2CC2)c1 227525747 344533637 /nfs/dbraw/zinc/53/36/37/344533637.db2.gz SMKCPQIMBNJHNM-UHFFFAOYSA-N 0 0 193.250 0.718 10 0 ACAERN CC(=O)NCCn1cc(C)cn1 227525841 344533700 /nfs/dbraw/zinc/53/37/00/344533700.db2.gz IPXSRDNBJYMDFJ-UHFFFAOYSA-N 0 0 167.212 0.328 10 0 ACAERN COC(=O)c1c(NC2CC2)n[nH]c1N 227525825 344533759 /nfs/dbraw/zinc/53/37/59/344533759.db2.gz KCAHBXSZDBWZGO-UHFFFAOYSA-N 0 0 196.210 0.353 10 0 ACAERN CC[C@@H]1N[C@H](C)CS(=O)(=O)[C@@H]1C 227545489 344533966 /nfs/dbraw/zinc/53/39/66/344533966.db2.gz BGOPICRJYQIOLY-PRJMDXOYSA-N 0 0 191.296 0.560 10 0 ACAERN CC[C@@H]1NC[C@H](C)S(=O)(=O)[C@@H]1C 227538049 344533976 /nfs/dbraw/zinc/53/39/76/344533976.db2.gz MYCHTZMYWZNKCA-RNJXMRFFSA-N 0 0 191.296 0.560 10 0 ACAERN C=CC(=O)NC[C@@H]1CC[C@@H](O)C1 227540723 344533987 /nfs/dbraw/zinc/53/39/87/344533987.db2.gz GSKWKYVLIUYKGV-HTQZYQBOSA-N 0 0 169.224 0.450 10 0 ACAERN C=CC(=O)NC[C@@H]1CC[C@H](O)C1 227540731 344534025 /nfs/dbraw/zinc/53/40/25/344534025.db2.gz GSKWKYVLIUYKGV-SFYZADRCSA-N 0 0 169.224 0.450 10 0 ACAERN C=CC(=O)NC[C@H]1CC[C@@H](O)C1 227540726 344534046 /nfs/dbraw/zinc/53/40/46/344534046.db2.gz GSKWKYVLIUYKGV-JGVFFNPUSA-N 0 0 169.224 0.450 10 0 ACAERN Nc1cnccc1-c1ncno1 227543902 344534125 /nfs/dbraw/zinc/53/41/25/344534125.db2.gz IDEPLHGPLFDZII-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN C=CC(=O)NC[C@H]1CC[C@H](O)C1 227540736 344534127 /nfs/dbraw/zinc/53/41/27/344534127.db2.gz GSKWKYVLIUYKGV-YUMQZZPRSA-N 0 0 169.224 0.450 10 0 ACAERN C[C@@H]1CS(=O)(=O)[C@H](C)[C@@H](C)N1 227545222 344534131 /nfs/dbraw/zinc/53/41/31/344534131.db2.gz WVFKWPUEDOUXKQ-FSDSQADBSA-N 0 0 177.269 0.170 10 0 ACAERN C[C@H]1[C@@H](C)N[C@H](C)CS1(=O)=O 227545205 344534166 /nfs/dbraw/zinc/53/41/66/344534166.db2.gz WVFKWPUEDOUXKQ-QYNIQEEDSA-N 0 0 177.269 0.170 10 0 ACAERN O=CNC[C@@H]1CCC[C@H](O)C1 227554358 344534461 /nfs/dbraw/zinc/53/44/61/344534461.db2.gz PRCBEYKCYDOQJS-SFYZADRCSA-N 0 0 157.213 0.284 10 0 ACAERN O=CNC[C@@H]1CCC[C@@H](O)C1 227554349 344534473 /nfs/dbraw/zinc/53/44/73/344534473.db2.gz PRCBEYKCYDOQJS-HTQZYQBOSA-N 0 0 157.213 0.284 10 0 ACAERN O=CNC[C@H]1CCC[C@@H](O)C1 227554355 344534518 /nfs/dbraw/zinc/53/45/18/344534518.db2.gz PRCBEYKCYDOQJS-JGVFFNPUSA-N 0 0 157.213 0.284 10 0 ACAERN C[C@@H]1CCC[C@@H]([C@@H](O)C(N)=O)C1 227560367 344534915 /nfs/dbraw/zinc/53/49/15/344534915.db2.gz OVYPHFYACWCZGG-BWZBUEFSSA-N 0 0 171.240 0.659 10 0 ACAERN CCCCNc1nnc(N)o1 227562419 344534925 /nfs/dbraw/zinc/53/49/25/344534925.db2.gz OGZKQHLDLCGPAZ-UHFFFAOYSA-N 0 0 156.189 0.864 10 0 ACAERN C[C@H]1[C@@H](C)N[C@H](C)CCS1(=O)=O 227559104 344535046 /nfs/dbraw/zinc/53/50/46/344535046.db2.gz RHAXECZTWVMTPD-PRJMDXOYSA-N 0 0 191.296 0.560 10 0 ACAERN C[C@@H]1CN[C@H](C)[C@@H](C)S(=O)(=O)C1 227572440 344536062 /nfs/dbraw/zinc/53/60/62/344536062.db2.gz LHSJBPNEHBLQSF-BWZBUEFSSA-N 0 0 191.296 0.418 10 0 ACAERN O=C1OCC[C@@H]1N1CC[C@@H](CCO)C1 227574172 344536165 /nfs/dbraw/zinc/53/61/65/344536165.db2.gz IEOGWPNCTKEJPB-IUCAKERBSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@@H]1NCC[C@H](C)S(=O)(=O)[C@@H]1C 227578738 344536197 /nfs/dbraw/zinc/53/61/97/344536197.db2.gz FDIZKHGQLKMSOH-BIIVOSGPSA-N 0 0 191.296 0.560 10 0 ACAERN C[C@@H]1NCC[C@@H](C)S(=O)(=O)[C@@H]1C 227578733 344536206 /nfs/dbraw/zinc/53/62/06/344536206.db2.gz FDIZKHGQLKMSOH-GJMOJQLCSA-N 0 0 191.296 0.560 10 0 ACAERN C[C@@H]1NC[C@@H](C)CS(=O)(=O)[C@@H]1C 227572427 344536223 /nfs/dbraw/zinc/53/62/23/344536223.db2.gz LHSJBPNEHBLQSF-GJMOJQLCSA-N 0 0 191.296 0.418 10 0 ACAERN O=CNCC1CCC(O)CC1 227597976 344536380 /nfs/dbraw/zinc/53/63/80/344536380.db2.gz XALGJXOAHMUINH-UHFFFAOYSA-N 0 0 157.213 0.284 10 0 ACAERN CC[C@@H]1CS(=O)(=O)[C@@H](C)[C@@H](C)N1 227583819 344536486 /nfs/dbraw/zinc/53/64/86/344536486.db2.gz ISHQOPJSTFEBCU-GJMOJQLCSA-N 0 0 191.296 0.560 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)c1nnc[nH]1 227607992 344536561 /nfs/dbraw/zinc/53/65/61/344536561.db2.gz FBRRPAWOLFLIBP-NTSWFWBYSA-N 0 0 180.211 0.333 10 0 ACAERN CC[C@@H]1CS(=O)(=O)[C@H](C)[C@@H](C)N1 227583826 344536602 /nfs/dbraw/zinc/53/66/02/344536602.db2.gz ISHQOPJSTFEBCU-BWZBUEFSSA-N 0 0 191.296 0.560 10 0 ACAERN OCc1ccc(CN2CC(O)C2)cc1 227579443 344536640 /nfs/dbraw/zinc/53/66/40/344536640.db2.gz TVDQYLXURTUIES-UHFFFAOYSA-N 0 0 193.246 0.355 10 0 ACAERN CC1(CNC(=O)c2nnc[nH]2)CCC1 227608573 344536721 /nfs/dbraw/zinc/53/67/21/344536721.db2.gz XUSTUVZXMRDUKJ-UHFFFAOYSA-N 0 0 194.238 0.725 10 0 ACAERN CC(=O)NCC1CCC(O)CC1 227588592 344536744 /nfs/dbraw/zinc/53/67/44/344536744.db2.gz TWDHNIKRMLTFRQ-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)c1nnc[nH]1 227607986 344536783 /nfs/dbraw/zinc/53/67/83/344536783.db2.gz FBRRPAWOLFLIBP-WDSKDSINSA-N 0 0 180.211 0.333 10 0 ACAERN NC(=O)NCC1CCC(O)CC1 227619997 344537613 /nfs/dbraw/zinc/53/76/13/344537613.db2.gz QLVKRKHFVOCXFZ-UHFFFAOYSA-N 0 0 172.228 0.206 10 0 ACAERN CNC(=O)NCC1CCC(O)CC1 227621469 344538197 /nfs/dbraw/zinc/53/81/97/344538197.db2.gz IMJNJSYNMYTENY-UHFFFAOYSA-N 0 0 186.255 0.467 10 0 ACAERN CC[C@@H]1CC[NH2+][C@@H]([C@@H](O)C(=O)[O-])C1 227625042 344539852 /nfs/dbraw/zinc/53/98/52/344539852.db2.gz XYCCYSUKDNMEAG-BWZBUEFSSA-N 0 0 187.239 0.210 10 0 ACAERN OCCNc1ccnc(F)c1 227639663 344540892 /nfs/dbraw/zinc/54/08/92/344540892.db2.gz HVORVQNAQOYTPN-UHFFFAOYSA-N 0 0 156.160 0.625 10 0 ACAERN Cc1nc(CNc2ncccn2)no1 227633071 344540931 /nfs/dbraw/zinc/54/09/31/344540931.db2.gz VJMXUMZIAVRWFJ-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN CONC(=O)c1ccc(F)nc1 227633510 344540977 /nfs/dbraw/zinc/54/09/77/344540977.db2.gz GNYDPBPJUWKHOE-UHFFFAOYSA-N 0 0 170.143 0.512 10 0 ACAERN c1cnc(NCc2ncon2)nc1 227632767 344541019 /nfs/dbraw/zinc/54/10/19/344541019.db2.gz RCHJXGWWAAORAB-UHFFFAOYSA-N 0 0 177.167 0.472 10 0 ACAERN OCCOc1ccnc(F)c1 227637771 344541045 /nfs/dbraw/zinc/54/10/45/344541045.db2.gz BJCFRILIDFIINB-UHFFFAOYSA-N 0 0 157.144 0.592 10 0 ACAERN COC(C)(C)C(=O)NCC[C@@H](C)O 227642097 344541218 /nfs/dbraw/zinc/54/12/18/344541218.db2.gz ZHQCPQWBDBYCOD-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN CN(CC(N)=O)c1ccnc(F)c1 227640414 344541219 /nfs/dbraw/zinc/54/12/19/344541219.db2.gz HDSSKNYGDROCKE-UHFFFAOYSA-N 0 0 183.186 0.142 10 0 ACAERN CC(C)(Nc1ccnc(F)c1)C(N)=O 227643001 344541224 /nfs/dbraw/zinc/54/12/24/344541224.db2.gz YPANNEPQTXLIFW-UHFFFAOYSA-N 0 0 197.213 0.897 10 0 ACAERN CNC(=O)CNc1ccnc(F)c1 227640334 344541247 /nfs/dbraw/zinc/54/12/47/344541247.db2.gz YNGCZYXTTNGDJP-UHFFFAOYSA-N 0 0 183.186 0.379 10 0 ACAERN COC(C)(C)C(=O)NCC[C@H](C)O 227642102 344541287 /nfs/dbraw/zinc/54/12/87/344541287.db2.gz ZHQCPQWBDBYCOD-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN NC(=O)CNc1ccnc(F)c1 227639772 344541295 /nfs/dbraw/zinc/54/12/95/344541295.db2.gz BFNNRFODBVPZPN-UHFFFAOYSA-N 0 0 169.159 0.118 10 0 ACAERN CNC(=O)[C@H](C)Nc1ccnc(F)c1 227641737 344541299 /nfs/dbraw/zinc/54/12/99/344541299.db2.gz SGJQJEMXSYKJSL-LURJTMIESA-N 0 0 197.213 0.767 10 0 ACAERN CNC(=O)[C@@H](C)Nc1ccnc(F)c1 227641731 344541301 /nfs/dbraw/zinc/54/13/01/344541301.db2.gz SGJQJEMXSYKJSL-ZCFIWIBFSA-N 0 0 197.213 0.767 10 0 ACAERN CN(C)C(=O)CNc1ccnc(F)c1 227640338 344541370 /nfs/dbraw/zinc/54/13/70/344541370.db2.gz TUSCJTSCOLWJTG-UHFFFAOYSA-N 0 0 197.213 0.721 10 0 ACAERN CCCOCC(=O)NCC[C@@H](C)O 227642374 344541377 /nfs/dbraw/zinc/54/13/77/344541377.db2.gz IOUIRDPFWXAIAH-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CNC(=O)CN(C)c1ccnc(F)c1 227640423 344541412 /nfs/dbraw/zinc/54/14/12/344541412.db2.gz XVXRNACOFAKIMY-UHFFFAOYSA-N 0 0 197.213 0.403 10 0 ACAERN C[C@H](Nc1ccnc(F)c1)C(N)=O 227640705 344541421 /nfs/dbraw/zinc/54/14/21/344541421.db2.gz XHAUEGQUOYQZMF-YFKPBYRVSA-N 0 0 183.186 0.506 10 0 ACAERN OC1CCC(C[NH2+]C2COC2)CC1 227648784 344541691 /nfs/dbraw/zinc/54/16/91/344541691.db2.gz FXUZPUCODCNTCR-UHFFFAOYSA-N 0 0 185.267 0.526 10 0 ACAERN Fc1cc(NN2CCOCC2)ccn1 227646380 344541783 /nfs/dbraw/zinc/54/17/83/344541783.db2.gz AKTBUOWJARYJNB-UHFFFAOYSA-N 0 0 197.213 0.880 10 0 ACAERN Fc1cc(-n2cncn2)ccn1 227646593 344541879 /nfs/dbraw/zinc/54/18/79/344541879.db2.gz HFUXDIIMXJEHED-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN Cn1nncc1-c1ccnc(N)c1 227663689 344543147 /nfs/dbraw/zinc/54/31/47/344543147.db2.gz GJWUBUYZZTUOAC-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Nc1cc(SCCO)ccn1 227673651 344543573 /nfs/dbraw/zinc/54/35/73/344543573.db2.gz DDWHXQGTBRPVDR-UHFFFAOYSA-N 0 0 170.237 0.748 10 0 ACAERN Nc1cc(Sc2nc[nH]n2)ccn1 227673418 344543585 /nfs/dbraw/zinc/54/35/85/344543585.db2.gz SULXNRQXYCIHCY-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN C[C@H]1C[C@H]1C[C@@H]([NH3+])C(=O)[O-] 227695799 344544593 /nfs/dbraw/zinc/54/45/93/344544593.db2.gz ABOYRGSRJNUCPM-HCWXCVPCSA-N 0 0 143.186 0.444 10 0 ACAERN CC[C@@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H](C)O1 227696049 344544618 /nfs/dbraw/zinc/54/46/18/344544618.db2.gz JTEMUIUGNDVLLJ-FSDSQADBSA-N 0 0 173.212 0.227 10 0 ACAERN C[C@H]1C[C@@H]1C[C@@H]([NH3+])C(=O)[O-] 227695788 344544625 /nfs/dbraw/zinc/54/46/25/344544625.db2.gz ABOYRGSRJNUCPM-KVQBGUIXSA-N 0 0 143.186 0.444 10 0 ACAERN CC[C@@H]1OC[C@H](C(=O)[O-])[NH2+][C@@H]1C 227694576 344544817 /nfs/dbraw/zinc/54/48/17/344544817.db2.gz METKPMQNJDVZQE-QYNIQEEDSA-N 0 0 173.212 0.227 10 0 ACAERN NNc1ccnc(-c2cncnc2)c1 227694496 344544830 /nfs/dbraw/zinc/54/48/30/344544830.db2.gz NMMHUOHZYYWJNB-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CC[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H](C)O1 227696040 344544876 /nfs/dbraw/zinc/54/48/76/344544876.db2.gz JTEMUIUGNDVLLJ-QYNIQEEDSA-N 0 0 173.212 0.227 10 0 ACAERN NC(=O)CNc1ccnc(Cl)c1 227685711 344544920 /nfs/dbraw/zinc/54/49/20/344544920.db2.gz YMFRRDSHKYNWGA-UHFFFAOYSA-N 0 0 185.614 0.632 10 0 ACAERN Cn1ccnc1-c1cc(NN)ccn1 227694695 344544993 /nfs/dbraw/zinc/54/49/93/344544993.db2.gz OHEMLKBQKBQMPU-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@@H]1C[C@@H]1C[C@@H]([NH3+])C(=O)[O-] 227695781 344545006 /nfs/dbraw/zinc/54/50/06/344545006.db2.gz ABOYRGSRJNUCPM-HSUXUTPPSA-N 0 0 143.186 0.444 10 0 ACAERN CC[C@@H]1O[C@H](C)[C@H](C(=O)[O-])[NH2+][C@@H]1C 227695285 344545021 /nfs/dbraw/zinc/54/50/21/344545021.db2.gz WFQIUCQCZIRCES-OOJXKGFFSA-N 0 0 187.239 0.615 10 0 ACAERN C[C@@H]1C[C@H]1C[C@@H]([NH3+])C(=O)[O-] 227695793 344545077 /nfs/dbraw/zinc/54/50/77/344545077.db2.gz ABOYRGSRJNUCPM-NGJCXOISSA-N 0 0 143.186 0.444 10 0 ACAERN O=C1NCCN1C[C@H]1CC[C@@H](O)C1 227720228 344545176 /nfs/dbraw/zinc/54/51/76/344545176.db2.gz OTAQAOIKTTZGFH-JGVFFNPUSA-N 0 0 184.239 0.173 10 0 ACAERN C[C@@H]1[NH2+][C@H](C(=O)[O-])[C@@H](C)O[C@@H]1C 227696443 344545192 /nfs/dbraw/zinc/54/51/92/344545192.db2.gz GUTQLKGVQCWLDR-WNJXEPBRSA-N 0 0 173.212 0.225 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CC[C@H](O)C1 227720037 344545398 /nfs/dbraw/zinc/54/53/98/344545398.db2.gz JJCJXXPGHIYUQA-SFYZADRCSA-N 0 0 182.223 0.337 10 0 ACAERN N#CNC[C@@H]1CC[C@H](O)C1 227697411 344545402 /nfs/dbraw/zinc/54/54/02/344545402.db2.gz IQLBHGMZVZZPHE-RQJHMYQMSA-N 0 0 140.186 0.218 10 0 ACAERN N#CNC[C@H]1CC[C@H](O)C1 227697414 344545451 /nfs/dbraw/zinc/54/54/51/344545451.db2.gz IQLBHGMZVZZPHE-BQBZGAKWSA-N 0 0 140.186 0.218 10 0 ACAERN O=C1NCCN1CC1CCC(O)CC1 227730416 344545463 /nfs/dbraw/zinc/54/54/63/344545463.db2.gz ZJDDGFRHPZTQRT-UHFFFAOYSA-N 0 0 198.266 0.563 10 0 ACAERN O=C1NCCN1C[C@@H]1CC[C@H](O)C1 227720232 344545481 /nfs/dbraw/zinc/54/54/81/344545481.db2.gz OTAQAOIKTTZGFH-SFYZADRCSA-N 0 0 184.239 0.173 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CC[C@@H](O)C1 227720033 344545569 /nfs/dbraw/zinc/54/55/69/344545569.db2.gz JJCJXXPGHIYUQA-JGVFFNPUSA-N 0 0 182.223 0.337 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CC[C@H](O)C1 227720041 344545574 /nfs/dbraw/zinc/54/55/74/344545574.db2.gz JJCJXXPGHIYUQA-YUMQZZPRSA-N 0 0 182.223 0.337 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CC[C@@H](O)C1 227720028 344545597 /nfs/dbraw/zinc/54/55/97/344545597.db2.gz JJCJXXPGHIYUQA-HTQZYQBOSA-N 0 0 182.223 0.337 10 0 ACAERN N#CNC[C@H]1CC[C@@H](O)C1 227697406 344545643 /nfs/dbraw/zinc/54/56/43/344545643.db2.gz IQLBHGMZVZZPHE-NKWVEPMBSA-N 0 0 140.186 0.218 10 0 ACAERN O=C1NCCN1C[C@@H]1CC[C@@H](O)C1 227720224 344545646 /nfs/dbraw/zinc/54/56/46/344545646.db2.gz OTAQAOIKTTZGFH-HTQZYQBOSA-N 0 0 184.239 0.173 10 0 ACAERN CC[C@H](C)N1C(=O)[C@H](C)NC(=O)[C@H]1C 227718531 344545652 /nfs/dbraw/zinc/54/56/52/344545652.db2.gz DMMXWTIEMVFHCN-BIIVOSGPSA-N 0 0 198.266 0.520 10 0 ACAERN N#CNC[C@@H]1CC[C@@H](O)C1 227697401 344545673 /nfs/dbraw/zinc/54/56/73/344545673.db2.gz IQLBHGMZVZZPHE-RNFRBKRXSA-N 0 0 140.186 0.218 10 0 ACAERN O=C1NCCN1C[C@H]1CC[C@H](O)C1 227720237 344545682 /nfs/dbraw/zinc/54/56/82/344545682.db2.gz OTAQAOIKTTZGFH-YUMQZZPRSA-N 0 0 184.239 0.173 10 0 ACAERN N#CNC[C@@H]1CCC[C@H](O)C1 227748294 344545807 /nfs/dbraw/zinc/54/58/07/344545807.db2.gz CYAOHYJAUSCELA-SFYZADRCSA-N 0 0 154.213 0.608 10 0 ACAERN N#CNC[C@H]1CCC[C@H](O)C1 227748297 344545999 /nfs/dbraw/zinc/54/59/99/344545999.db2.gz CYAOHYJAUSCELA-YUMQZZPRSA-N 0 0 154.213 0.608 10 0 ACAERN N#CNC[C@H]1CCC[C@@H](O)C1 227748289 344546029 /nfs/dbraw/zinc/54/60/29/344546029.db2.gz CYAOHYJAUSCELA-JGVFFNPUSA-N 0 0 154.213 0.608 10 0 ACAERN Nc1cc(-c2ncno2)[nH]n1 227762246 344546563 /nfs/dbraw/zinc/54/65/63/344546563.db2.gz OZYBAYJFLWFLTL-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN Nc1cnn(CCn2cccc2)c1 227753957 344546584 /nfs/dbraw/zinc/54/65/84/344546584.db2.gz YKTGYIAGABKWDA-UHFFFAOYSA-N 0 0 176.223 0.967 10 0 ACAERN N#CNCC1CCC(O)CC1 227770992 344547179 /nfs/dbraw/zinc/54/71/79/344547179.db2.gz ZWNRECXOEALTMX-UHFFFAOYSA-N 0 0 154.213 0.608 10 0 ACAERN COc1ccc(N)c(-n2ccnc2)n1 227776831 344547187 /nfs/dbraw/zinc/54/71/87/344547187.db2.gz XUCRVGSCVMAMRU-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN CC(C)NC(=O)C1OCCCO1 228093830 344557156 /nfs/dbraw/zinc/55/71/56/344557156.db2.gz KORCPYRVLIQZEZ-UHFFFAOYSA-N 0 0 173.212 0.274 10 0 ACAERN COc1ccc2nc(N)n(C)c2n1 227780261 344547282 /nfs/dbraw/zinc/54/72/82/344547282.db2.gz ROBNOOXAFLZDPI-UHFFFAOYSA-N 0 0 178.195 0.559 10 0 ACAERN CCNc1cncc(C(=O)N(C)C)n1 227831229 344548479 /nfs/dbraw/zinc/54/84/79/344548479.db2.gz YZTCZIMFKFEUST-UHFFFAOYSA-N 0 0 194.238 0.610 10 0 ACAERN COc1cc(N)c(F)cc1N 227842565 344548808 /nfs/dbraw/zinc/54/88/08/344548808.db2.gz FRMXTQFATAQLTH-UHFFFAOYSA-N 0 0 156.160 0.999 10 0 ACAERN N[C@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@@H]21 227923179 344550370 /nfs/dbraw/zinc/55/03/70/344550370.db2.gz ACEKXKOGGIBRKB-VXNVDRBHSA-N 0 0 184.239 0.027 10 0 ACAERN Nc1cc(-c2nc[nH]n2)ccc1O 227928485 344550490 /nfs/dbraw/zinc/55/04/90/344550490.db2.gz NYJQHJDIQHDWET-UHFFFAOYSA-N 0 0 176.179 0.760 10 0 ACAERN O=C([O-])[C@]1(O)CC[N@@H+]2CCCC[C@@H]21 227925033 344550504 /nfs/dbraw/zinc/55/05/04/344550504.db2.gz OUSKSXZFOWVYDN-APPZFPTMSA-N 0 0 185.223 0.060 10 0 ACAERN N[C@@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@@H]21 227923175 344550509 /nfs/dbraw/zinc/55/05/09/344550509.db2.gz ACEKXKOGGIBRKB-APPZFPTMSA-N 0 0 184.239 0.027 10 0 ACAERN O=C([O-])[C@@]1(O)CC[N@@H+]2CCCC[C@@H]21 227925029 344550707 /nfs/dbraw/zinc/55/07/07/344550707.db2.gz OUSKSXZFOWVYDN-VXNVDRBHSA-N 0 0 185.223 0.060 10 0 ACAERN CCn1c(CO)nnc1[C@H]1CCOC1 227936142 344550997 /nfs/dbraw/zinc/55/09/97/344550997.db2.gz VTYRUPCKMRXTIS-ZETCQYMHSA-N 0 0 197.238 0.294 10 0 ACAERN CCn1c(CO)nnc1[C@@H]1CCOC1 227936135 344551008 /nfs/dbraw/zinc/55/10/08/344551008.db2.gz VTYRUPCKMRXTIS-SSDOTTSWSA-N 0 0 197.238 0.294 10 0 ACAERN COc1nnc(CO)n1C1CC1 227934171 344551040 /nfs/dbraw/zinc/55/10/40/344551040.db2.gz IILJWRWWBFMIDU-UHFFFAOYSA-N 0 0 169.184 0.114 10 0 ACAERN C[C@H]1CC[C@@H](c2nnc(CO)n2C)O1 227939648 344551702 /nfs/dbraw/zinc/55/17/02/344551702.db2.gz WOBPRIPAHBMLMT-BQBZGAKWSA-N 0 0 197.238 0.547 10 0 ACAERN CCC(C)(C)c1nnc(CO)n1C 227940543 344551684 /nfs/dbraw/zinc/55/16/84/344551684.db2.gz SRVLFUWUTUPBKE-UHFFFAOYSA-N 0 0 183.255 0.995 10 0 ACAERN CC[C@@H](C)c1nnc(CO)n1C 227939669 344551690 /nfs/dbraw/zinc/55/16/90/344551690.db2.gz JHENPTPTDHJDNP-ZCFIWIBFSA-N 0 0 169.228 0.821 10 0 ACAERN Cn1c(CO)nnc1[C@@H]1CCCOC1 227938946 344551693 /nfs/dbraw/zinc/55/16/93/344551693.db2.gz SVUMUTFTEYDHRK-SSDOTTSWSA-N 0 0 197.238 0.201 10 0 ACAERN C[C@@H]1CC[C@@H](c2nnc(CO)n2C)O1 227939643 344551697 /nfs/dbraw/zinc/55/16/97/344551697.db2.gz WOBPRIPAHBMLMT-RQJHMYQMSA-N 0 0 197.238 0.547 10 0 ACAERN Cn1c(CO)nnc1C[C@@H]1CCCO1 227939736 344551698 /nfs/dbraw/zinc/55/16/98/344551698.db2.gz WCQQXADIPHUHKC-ZETCQYMHSA-N 0 0 197.238 0.029 10 0 ACAERN C[C@@H]1CC[C@H](c2nnc(CO)n2C)O1 227939632 344551725 /nfs/dbraw/zinc/55/17/25/344551725.db2.gz WOBPRIPAHBMLMT-RNFRBKRXSA-N 0 0 197.238 0.547 10 0 ACAERN C[C@H]1OCC[C@H]1c1nnc(CO)n1C 227940988 344551767 /nfs/dbraw/zinc/55/17/67/344551767.db2.gz NXOLTHARNOQCPE-RNFRBKRXSA-N 0 0 197.238 0.200 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nnc(CO)n1C 227940959 344551771 /nfs/dbraw/zinc/55/17/71/344551771.db2.gz NXOLTHARNOQCPE-BQBZGAKWSA-N 0 0 197.238 0.200 10 0 ACAERN Cc1cncc([C@]2(O)CC[N@@H+](C)C2)c1 227942793 344551775 /nfs/dbraw/zinc/55/17/75/344551775.db2.gz UFFHVXYSODNXSQ-NSHDSACASA-N 0 0 192.262 0.913 10 0 ACAERN Cn1c(CO)nnc1[C@H]1CCCOC1 227938954 344551784 /nfs/dbraw/zinc/55/17/84/344551784.db2.gz SVUMUTFTEYDHRK-ZETCQYMHSA-N 0 0 197.238 0.201 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nnc(CO)n1C 227940966 344551844 /nfs/dbraw/zinc/55/18/44/344551844.db2.gz NXOLTHARNOQCPE-RQJHMYQMSA-N 0 0 197.238 0.200 10 0 ACAERN Cc1cncc([C@@]2(O)CC[N@@H+](C)C2)c1 227942789 344551854 /nfs/dbraw/zinc/55/18/54/344551854.db2.gz UFFHVXYSODNXSQ-LLVKDONJSA-N 0 0 192.262 0.913 10 0 ACAERN C[C@H]1CC[C@H](c2nnc(CO)n2C)O1 227939637 344551869 /nfs/dbraw/zinc/55/18/69/344551869.db2.gz WOBPRIPAHBMLMT-NKWVEPMBSA-N 0 0 197.238 0.547 10 0 ACAERN CC[C@H](C)c1nnc(CO)n1C 227939675 344551882 /nfs/dbraw/zinc/55/18/82/344551882.db2.gz JHENPTPTDHJDNP-LURJTMIESA-N 0 0 169.228 0.821 10 0 ACAERN Cn1c(CO)nnc1C[C@H]1CCCO1 227939741 344551966 /nfs/dbraw/zinc/55/19/66/344551966.db2.gz WCQQXADIPHUHKC-SSDOTTSWSA-N 0 0 197.238 0.029 10 0 ACAERN Cn1c(CO)nnc1CC(C)(C)C 227940643 344551970 /nfs/dbraw/zinc/55/19/70/344551970.db2.gz ALLPCGBCWICFTH-UHFFFAOYSA-N 0 0 183.255 0.896 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nnc(CO)n1C 227940976 344551982 /nfs/dbraw/zinc/55/19/82/344551982.db2.gz NXOLTHARNOQCPE-NKWVEPMBSA-N 0 0 197.238 0.200 10 0 ACAERN Cn1c(CO)nnc1C(F)F 227939832 344552001 /nfs/dbraw/zinc/55/20/01/344552001.db2.gz DHFHTAKCRHPFHR-UHFFFAOYSA-N 0 0 163.127 0.245 10 0 ACAERN Cc1cncc([C@@H](O)c2cn[nH]n2)c1 227951918 344552265 /nfs/dbraw/zinc/55/22/65/344552265.db2.gz VJSGPUZNGNXFIV-SECBINFHSA-N 0 0 190.206 0.590 10 0 ACAERN Cc1cncc(C(=O)c2nc[nH]n2)c1 227948855 344552297 /nfs/dbraw/zinc/55/22/97/344552297.db2.gz LYPPKTQKRQNDCM-UHFFFAOYSA-N 0 0 188.190 0.739 10 0 ACAERN Cc1cncc([C@H](O)c2cn[nH]n2)c1 227951927 344552353 /nfs/dbraw/zinc/55/23/53/344552353.db2.gz VJSGPUZNGNXFIV-VIFPVBQESA-N 0 0 190.206 0.590 10 0 ACAERN Cc1cncc(C(=O)c2cn[nH]n2)c1 227949591 344552357 /nfs/dbraw/zinc/55/23/57/344552357.db2.gz ZBLXGMRGJLOBDT-UHFFFAOYSA-N 0 0 188.190 0.739 10 0 ACAERN Cc1cncc([C@H](N)c2nc[nH]n2)c1 227957682 344552861 /nfs/dbraw/zinc/55/28/61/344552861.db2.gz JRSCPZHRSLAMHK-QMMMGPOBSA-N 0 0 189.222 0.556 10 0 ACAERN Cc1cncc(-n2cnc(N)n2)c1 227964224 344552870 /nfs/dbraw/zinc/55/28/70/344552870.db2.gz VDWJQXZOMCGFPX-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cncc([C@H](N)c2cn[nH]n2)c1 227961665 344552915 /nfs/dbraw/zinc/55/29/15/344552915.db2.gz DRDKSRUKFRIXGB-VIFPVBQESA-N 0 0 189.222 0.556 10 0 ACAERN Cc1cncc([C@@H](N)c2nc[nH]n2)c1 227957672 344552940 /nfs/dbraw/zinc/55/29/40/344552940.db2.gz JRSCPZHRSLAMHK-MRVPVSSYSA-N 0 0 189.222 0.556 10 0 ACAERN COCC(=O)[C@H]1CC[C@H](C)O1 229182197 344585295 /nfs/dbraw/zinc/58/52/95/344585295.db2.gz FMYJRVQMICHJAI-POYBYMJQSA-N 0 0 158.197 0.769 10 0 ACAERN CN1CCc2nc3ncccn3c2C1 228006948 344554696 /nfs/dbraw/zinc/55/46/96/344554696.db2.gz JCCOULJBWOLPOZ-UHFFFAOYSA-N 0 0 188.234 0.717 10 0 ACAERN Nc1cccnc1N1CCCO1 227999867 344554919 /nfs/dbraw/zinc/55/49/19/344554919.db2.gz RPMXDCVBCPSURI-UHFFFAOYSA-N 0 0 165.196 0.806 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CCN2CCC[C@H]21 228015718 344555314 /nfs/dbraw/zinc/55/53/14/344555314.db2.gz JCQKGQGAKXLDMO-WCBMZHEXSA-N 0 0 198.266 0.287 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCN2CCC[C@H]21 228015732 344555317 /nfs/dbraw/zinc/55/53/17/344555317.db2.gz JCQKGQGAKXLDMO-WPRPVWTQSA-N 0 0 198.266 0.287 10 0 ACAERN Nc1cnc(NCC(F)F)nc1 228031016 344556198 /nfs/dbraw/zinc/55/61/98/344556198.db2.gz MDRZFZFQCRUDMW-UHFFFAOYSA-N 0 0 174.154 0.736 10 0 ACAERN COCc1nn(C)c(=S)[nH]1 228056049 344556420 /nfs/dbraw/zinc/55/64/20/344556420.db2.gz ROAVWQOVQXJCGU-UHFFFAOYSA-N 0 0 159.214 0.250 10 0 ACAERN CCC(=O)N1CCCN(C)C(=O)C1 228048181 344556723 /nfs/dbraw/zinc/55/67/23/344556723.db2.gz UUJSWBOPVJJZKN-UHFFFAOYSA-N 0 0 184.239 0.087 10 0 ACAERN CC(=O)C[N@H+]1C[C@H]2[C@H](O)CC[C@H]2C1 228060068 344556768 /nfs/dbraw/zinc/55/67/68/344556768.db2.gz OGCBSGADRIWECP-IVZWLZJFSA-N 0 0 183.251 0.278 10 0 ACAERN CN1CC[N@H+](C)[C@@H](CC(=O)C2CC2)C1 228091868 344557173 /nfs/dbraw/zinc/55/71/73/344557173.db2.gz YIWCWDSLMLERKW-JTQLQIEISA-N 0 0 196.294 0.601 10 0 ACAERN O=C(NC1CC1)C1OCCCO1 228093881 344557419 /nfs/dbraw/zinc/55/74/19/344557419.db2.gz ZGEZCAQRJWZTIJ-UHFFFAOYSA-N 0 0 171.196 0.028 10 0 ACAERN CC(C)CNC(=O)C1OCCCO1 228094359 344557461 /nfs/dbraw/zinc/55/74/61/344557461.db2.gz JJVGQVZKQYKQIP-UHFFFAOYSA-N 0 0 187.239 0.522 10 0 ACAERN CC(C)(C)NC(=O)C1OCCCO1 228093915 344557463 /nfs/dbraw/zinc/55/74/63/344557463.db2.gz HDAGMVULQSMHKH-UHFFFAOYSA-N 0 0 187.239 0.664 10 0 ACAERN C[C@H]1C[C@@H](C)[NH2+]C[C@H](CC(=O)[O-])O1 228160929 344558187 /nfs/dbraw/zinc/55/81/87/344558187.db2.gz YTTPDBBUKWMVRU-CSMHCCOUSA-N 0 0 187.239 0.617 10 0 ACAERN CC[C@H](CO)Nc1nccnc1N 228175535 344558216 /nfs/dbraw/zinc/55/82/16/344558216.db2.gz TZIJLUROEFEZID-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN O=C1C/C(=C\c2cncs2)C(=O)N1 228139098 344558289 /nfs/dbraw/zinc/55/82/89/344558289.db2.gz ONQZLLQSTTXZRO-ORCRQEGFSA-N 0 0 194.215 0.573 10 0 ACAERN C[C@@H]1C[C@@H](C)O[C@@H](CC(=O)[O-])C[NH2+]1 228160910 344558361 /nfs/dbraw/zinc/55/83/61/344558361.db2.gz YTTPDBBUKWMVRU-PRJMDXOYSA-N 0 0 187.239 0.617 10 0 ACAERN CN1C(=S)N=NC1[C@H]1CCOC1 228196497 344558702 /nfs/dbraw/zinc/55/87/02/344558702.db2.gz GFRVALYIFGUGOI-YFKPBYRVSA-N 0 0 185.252 0.608 10 0 ACAERN CN1C(=S)N=NC1CCCO 228197240 344558716 /nfs/dbraw/zinc/55/87/16/344558716.db2.gz QEUUTPNWRDTZPH-UHFFFAOYSA-N 0 0 173.241 0.029 10 0 ACAERN CN1C(=S)N=NC1[C@@H]1CCCOC1 228197420 344558741 /nfs/dbraw/zinc/55/87/41/344558741.db2.gz AVFGAEFTUBWJDZ-ZCFIWIBFSA-N 0 0 199.279 0.998 10 0 ACAERN CCN1C(=S)N=NC1[C@@H](C)O 228198420 344558779 /nfs/dbraw/zinc/55/87/79/344558779.db2.gz YUKKLWKLAZJCLK-SCSAIBSYSA-N 0 0 173.241 0.640 10 0 ACAERN CN1C(=S)N=NC1c1cc[nH]n1 228197652 344558785 /nfs/dbraw/zinc/55/87/85/344558785.db2.gz JGUSHFYEYAVUEF-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN CC1=NN=CC1=C1NNC(=S)N1C 228197322 344558787 /nfs/dbraw/zinc/55/87/87/344558787.db2.gz YWFFBOUZHQGCBN-UHFFFAOYSA-N 0 0 195.251 0.802 10 0 ACAERN C[C@H]1OCC[C@@H]1C1N=NC(=S)N1C 228196556 344558792 /nfs/dbraw/zinc/55/87/92/344558792.db2.gz DTRNKTYOIFFLIA-RITPCOANSA-N 0 0 199.279 0.996 10 0 ACAERN COCCC1N=NC(=S)N1C 228195364 344558842 /nfs/dbraw/zinc/55/88/42/344558842.db2.gz FPGRRPAPADNGEB-UHFFFAOYSA-N 0 0 173.241 0.293 10 0 ACAERN CCCN1C(=S)N=NC1OC 228200731 344558857 /nfs/dbraw/zinc/55/88/57/344558857.db2.gz FMBGIDIXDZHVOO-UHFFFAOYSA-N 0 0 173.241 0.985 10 0 ACAERN CN1C(=S)N=NC1c1ccon1 228197059 344558905 /nfs/dbraw/zinc/55/89/05/344558905.db2.gz ZXLHNAPTGUTOSJ-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN C[C@@H]1OCC[C@H]1C1N=NC(=S)N1C 228196564 344558911 /nfs/dbraw/zinc/55/89/11/344558911.db2.gz DTRNKTYOIFFLIA-NTSWFWBYSA-N 0 0 199.279 0.996 10 0 ACAERN C[C@@H]1OCC[C@@H]1C1N=NC(=S)N1C 228196547 344558959 /nfs/dbraw/zinc/55/89/59/344558959.db2.gz DTRNKTYOIFFLIA-WDSKDSINSA-N 0 0 199.279 0.996 10 0 ACAERN CCN1C(=S)N=NC1c1cc[nH]n1 228200352 344558968 /nfs/dbraw/zinc/55/89/68/344558968.db2.gz QOJQKCSKEMQUKE-UHFFFAOYSA-N 0 0 195.251 0.977 10 0 ACAERN CN1C(=S)N=NC1[C@@H]1CCOC1 228196490 344558998 /nfs/dbraw/zinc/55/89/98/344558998.db2.gz GFRVALYIFGUGOI-RXMQYKEDSA-N 0 0 185.252 0.608 10 0 ACAERN CN1C(=S)N=NC1C1CC(O)C1 228196809 344559001 /nfs/dbraw/zinc/55/90/01/344559001.db2.gz OHJHVAYQKBBKMO-UHFFFAOYSA-N 0 0 185.252 0.342 10 0 ACAERN CCN1C(=S)N=NC1C1CC(O)C1 228199445 344559017 /nfs/dbraw/zinc/55/90/17/344559017.db2.gz CJVSCKDZISDCAN-UHFFFAOYSA-N 0 0 199.279 0.825 10 0 ACAERN CN1C(=S)N=NC1C(C)(C)CO 228195943 344559022 /nfs/dbraw/zinc/55/90/22/344559022.db2.gz OLGDUPMAIBRERK-UHFFFAOYSA-N 0 0 187.268 0.374 10 0 ACAERN CN1C(=S)N=NC1c1csnn1 228197293 344559034 /nfs/dbraw/zinc/55/90/34/344559034.db2.gz ABMHMHYDRHYOSD-UHFFFAOYSA-N 0 0 199.264 0.622 10 0 ACAERN CN1C(=S)N=NC1[C@H]1CCCOC1 228197426 344559041 /nfs/dbraw/zinc/55/90/41/344559041.db2.gz AVFGAEFTUBWJDZ-LURJTMIESA-N 0 0 199.279 0.998 10 0 ACAERN CSCC1N=NC(=S)N1C 228197228 344559048 /nfs/dbraw/zinc/55/90/48/344559048.db2.gz BBOWVUDGHNLPFP-UHFFFAOYSA-N 0 0 175.282 0.967 10 0 ACAERN CN1C(=S)N=NC1c1cnns1 228197087 344559072 /nfs/dbraw/zinc/55/90/72/344559072.db2.gz CKYLAXSNKYXELD-UHFFFAOYSA-N 0 0 199.264 0.622 10 0 ACAERN C[C@H]1OCC[C@H]1C1N=NC(=S)N1C 228196572 344559087 /nfs/dbraw/zinc/55/90/87/344559087.db2.gz DTRNKTYOIFFLIA-PHDIDXHHSA-N 0 0 199.279 0.996 10 0 ACAERN CCN1C(=S)NNC1=C1C=NN=N1 228199690 344559093 /nfs/dbraw/zinc/55/90/93/344559093.db2.gz VGHUZAQPSYEKBW-UHFFFAOYSA-N 0 0 196.239 0.372 10 0 ACAERN CCN1C(=S)NNC1=C1C=NN=C1 228197833 344559106 /nfs/dbraw/zinc/55/91/06/344559106.db2.gz PSRHQLWWNJHMQN-UHFFFAOYSA-N 0 0 195.251 0.977 10 0 ACAERN COC1N=NC(=S)N1C1CC1 228206433 344559240 /nfs/dbraw/zinc/55/92/40/344559240.db2.gz CDGPAODRGBNXQM-UHFFFAOYSA-N 0 0 171.225 0.910 10 0 ACAERN COCCn1cnnc1C 228225610 344559299 /nfs/dbraw/zinc/55/92/99/344559299.db2.gz CYHYUYDIXFDKHD-UHFFFAOYSA-N 0 0 141.174 0.233 10 0 ACAERN C[C@@H](O)C1N=NC(=S)N1C1CC1 228206885 344559322 /nfs/dbraw/zinc/55/93/22/344559322.db2.gz VGBMJPDLUZORMQ-SCSAIBSYSA-N 0 0 185.252 0.955 10 0 ACAERN CN(C)CC1N=NC(=S)N1C1CC1 228207931 344559573 /nfs/dbraw/zinc/55/95/73/344559573.db2.gz QNOQFXRQDSCVJD-UHFFFAOYSA-N 0 0 198.295 0.963 10 0 ACAERN CCn1cnnc1-c1cnn(C)c1 228233276 344559746 /nfs/dbraw/zinc/55/97/46/344559746.db2.gz GHKUWMUTQGQGGV-UHFFFAOYSA-N 0 0 177.211 0.699 10 0 ACAERN c1nnc([C@@H]2COCCO2)n1C1CC1 228230299 344559758 /nfs/dbraw/zinc/55/97/58/344559758.db2.gz QBTQQMOUMIMZRV-QMMMGPOBSA-N 0 0 195.222 0.701 10 0 ACAERN CCn1cnnc1-c1ccnn1C 228232987 344559790 /nfs/dbraw/zinc/55/97/90/344559790.db2.gz XQQVHPBMXQTEPR-UHFFFAOYSA-N 0 0 177.211 0.699 10 0 ACAERN c1nnc([C@H]2COCCO2)n1C1CC1 228230306 344559806 /nfs/dbraw/zinc/55/98/06/344559806.db2.gz QBTQQMOUMIMZRV-MRVPVSSYSA-N 0 0 195.222 0.701 10 0 ACAERN COc1nncn1C1CC1 228230334 344559809 /nfs/dbraw/zinc/55/98/09/344559809.db2.gz FXRGHNAMPOFWRG-UHFFFAOYSA-N 0 0 139.158 0.622 10 0 ACAERN O=C1N=NCN1C1CC1 228230087 344559844 /nfs/dbraw/zinc/55/98/44/344559844.db2.gz SALLHSRFSVUMKV-UHFFFAOYSA-N 0 0 125.131 0.319 10 0 ACAERN CCn1cnnc1-c1cc[nH]n1 228232999 344559903 /nfs/dbraw/zinc/55/99/03/344559903.db2.gz NWQRTWXAYHYMCD-UHFFFAOYSA-N 0 0 163.184 0.688 10 0 ACAERN Cn1cnnc1[C@]1(C)CCCO1 228236841 344560119 /nfs/dbraw/zinc/56/01/19/344560119.db2.gz ILBYRFAWVNCGQI-QMMMGPOBSA-N 0 0 167.212 0.841 10 0 ACAERN Cn1cnnc1-c1ccnn1C 228237162 344560134 /nfs/dbraw/zinc/56/01/34/344560134.db2.gz BCQPJINIKHVQBQ-UHFFFAOYSA-N 0 0 163.184 0.216 10 0 ACAERN CCOc1nncn1CC 228234165 344560137 /nfs/dbraw/zinc/56/01/37/344560137.db2.gz BSJKLDVCKRRVRX-UHFFFAOYSA-N 0 0 141.174 0.697 10 0 ACAERN CCn1cnnc1-c1cn[nH]c1 228234495 344560154 /nfs/dbraw/zinc/56/01/54/344560154.db2.gz SIKCTULTJXMPJE-UHFFFAOYSA-N 0 0 163.184 0.688 10 0 ACAERN Cn1cc(-c2nncn2C)cn1 228237491 344560205 /nfs/dbraw/zinc/56/02/05/344560205.db2.gz CQQMSSDXIQYNGF-UHFFFAOYSA-N 0 0 163.184 0.216 10 0 ACAERN CCn1cnnc1-c1c[nH]nc1C 228234335 344560233 /nfs/dbraw/zinc/56/02/33/344560233.db2.gz AJWLVEHAYFBJBP-UHFFFAOYSA-N 0 0 177.211 0.997 10 0 ACAERN Cn1cnnc1-c1cscn1 228237029 344560248 /nfs/dbraw/zinc/56/02/48/344560248.db2.gz DAJVECWVLUKCJD-UHFFFAOYSA-N 0 0 166.209 0.939 10 0 ACAERN COc1ncccc1-c1nncn1C 228237091 344560272 /nfs/dbraw/zinc/56/02/72/344560272.db2.gz RZIZUACTOAOHEQ-UHFFFAOYSA-N 0 0 190.206 0.886 10 0 ACAERN CCCn1cnnc1OC 228235879 344560279 /nfs/dbraw/zinc/56/02/79/344560279.db2.gz ROMYWJCCWJXVGD-UHFFFAOYSA-N 0 0 141.174 0.697 10 0 ACAERN CCCn1cnnc1[C@H]1COCCO1 228235850 344560298 /nfs/dbraw/zinc/56/02/98/344560298.db2.gz DDTFFBSSGIBRFB-MRVPVSSYSA-N 0 0 197.238 0.776 10 0 ACAERN Cc1c(-c2nncn2C)cnn1C 228236704 344560338 /nfs/dbraw/zinc/56/03/38/344560338.db2.gz BKNNOJAPMIBVKP-UHFFFAOYSA-N 0 0 177.211 0.524 10 0 ACAERN Cn1cnnc1[C@@]1(C)CCCO1 228236833 344560373 /nfs/dbraw/zinc/56/03/73/344560373.db2.gz ILBYRFAWVNCGQI-MRVPVSSYSA-N 0 0 167.212 0.841 10 0 ACAERN CCCn1cnnc1[C@@H]1COCCO1 228235845 344560381 /nfs/dbraw/zinc/56/03/81/344560381.db2.gz DDTFFBSSGIBRFB-QMMMGPOBSA-N 0 0 197.238 0.776 10 0 ACAERN Cn1cnnc1[C@@H]1CCCO1 228236996 344560391 /nfs/dbraw/zinc/56/03/91/344560391.db2.gz NEGNVDIVUWRQKE-LURJTMIESA-N 0 0 153.185 0.667 10 0 ACAERN CCc1cc(-c2nncn2C)n(C)n1 228236813 344560399 /nfs/dbraw/zinc/56/03/99/344560399.db2.gz NEELPGAECGPAJK-UHFFFAOYSA-N 0 0 191.238 0.778 10 0 ACAERN Cn1cnnc1-c1cc[nH]n1 228237171 344560401 /nfs/dbraw/zinc/56/04/01/344560401.db2.gz HKOAZXBCJIDHLK-UHFFFAOYSA-N 0 0 149.157 0.205 10 0 ACAERN Cn1cnnc1[C@H]1CCCO1 228237001 344560408 /nfs/dbraw/zinc/56/04/08/344560408.db2.gz NEGNVDIVUWRQKE-ZCFIWIBFSA-N 0 0 153.185 0.667 10 0 ACAERN Cn1cnnc1Cc1ccncc1 228237705 344560562 /nfs/dbraw/zinc/56/05/62/344560562.db2.gz FQUYSXPDVKRNHM-UHFFFAOYSA-N 0 0 174.207 0.801 10 0 ACAERN Cn1cnnc1CC[C@H]1CCCO1 228237792 344560566 /nfs/dbraw/zinc/56/05/66/344560566.db2.gz BHHDJRWWSDWSHC-MRVPVSSYSA-N 0 0 181.239 0.927 10 0 ACAERN Cn1cnnc1CCc1cccnc1 228238011 344560569 /nfs/dbraw/zinc/56/05/69/344560569.db2.gz NGZDAEAQADAJRM-UHFFFAOYSA-N 0 0 188.234 0.995 10 0 ACAERN Cn1cnnc1[C@@H]1CCCOC1 228238430 344560571 /nfs/dbraw/zinc/56/05/71/344560571.db2.gz STLSFJYNYMUNFO-SSDOTTSWSA-N 0 0 167.212 0.709 10 0 ACAERN Cn1cnnc1C[C@H]1CCCCO1 228237580 344560574 /nfs/dbraw/zinc/56/05/74/344560574.db2.gz MWLWPJYIJIVDME-MRVPVSSYSA-N 0 0 181.239 0.927 10 0 ACAERN Cn1cnnc1C1CCOCC1 228238549 344560580 /nfs/dbraw/zinc/56/05/80/344560580.db2.gz SSAMVAGEIXCOOW-UHFFFAOYSA-N 0 0 167.212 0.709 10 0 ACAERN Cn1cnnc1C[C@@H]1CCCO1 228238378 344560602 /nfs/dbraw/zinc/56/06/02/344560602.db2.gz FMVZWFDVMPKIRP-ZETCQYMHSA-N 0 0 167.212 0.537 10 0 ACAERN Cn1cnnc1-c1cn[nH]c1 228238901 344560604 /nfs/dbraw/zinc/56/06/04/344560604.db2.gz IQZGMGJVBGZADB-UHFFFAOYSA-N 0 0 149.157 0.205 10 0 ACAERN Cn1cnnc1[C@@H]1CCOC1 228237742 344560619 /nfs/dbraw/zinc/56/06/19/344560619.db2.gz DDIWNESRYSFBLL-ZCFIWIBFSA-N 0 0 153.185 0.319 10 0 ACAERN COc1nncn1CC(C)C 228240087 344560624 /nfs/dbraw/zinc/56/06/24/344560624.db2.gz JXOLXWLLLONLHK-UHFFFAOYSA-N 0 0 155.201 0.943 10 0 ACAERN Cn1cnnc1CC[C@@H]1CCCO1 228237786 344560658 /nfs/dbraw/zinc/56/06/58/344560658.db2.gz BHHDJRWWSDWSHC-QMMMGPOBSA-N 0 0 181.239 0.927 10 0 ACAERN Cc1n[nH]cc1-c1nncn1C 228238671 344560675 /nfs/dbraw/zinc/56/06/75/344560675.db2.gz HUILRKVYMHHOND-UHFFFAOYSA-N 0 0 163.184 0.514 10 0 ACAERN Cn1cnnc1C[C@@H]1CCCCO1 228237571 344560738 /nfs/dbraw/zinc/56/07/38/344560738.db2.gz MWLWPJYIJIVDME-QMMMGPOBSA-N 0 0 181.239 0.927 10 0 ACAERN Cn1cnnc1[C@H]1CCOC1 228237749 344560771 /nfs/dbraw/zinc/56/07/71/344560771.db2.gz DDIWNESRYSFBLL-LURJTMIESA-N 0 0 153.185 0.319 10 0 ACAERN Cn1cnnc1[C@H]1CCCOC1 228238436 344560797 /nfs/dbraw/zinc/56/07/97/344560797.db2.gz STLSFJYNYMUNFO-ZETCQYMHSA-N 0 0 167.212 0.709 10 0 ACAERN Cc1cc(-c2nncn2C)n(C)n1 228237666 344560809 /nfs/dbraw/zinc/56/08/09/344560809.db2.gz CHBJCBOEPARCEI-UHFFFAOYSA-N 0 0 177.211 0.524 10 0 ACAERN Cn1cnnc1CCc1ccncc1 228238704 344560821 /nfs/dbraw/zinc/56/08/21/344560821.db2.gz NUHHOZXERGILAY-UHFFFAOYSA-N 0 0 188.234 0.995 10 0 ACAERN Cn1cnnc1C[C@H]1CCCO1 228238386 344560934 /nfs/dbraw/zinc/56/09/34/344560934.db2.gz FMVZWFDVMPKIRP-SSDOTTSWSA-N 0 0 167.212 0.537 10 0 ACAERN C[C@@H](NN)[C@@H]1CSCCS1 229550346 344602060 /nfs/dbraw/zinc/60/20/60/344602060.db2.gz MRKPYBCSOCMJCU-RITPCOANSA-N 0 0 178.326 0.687 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H]2C[C@H]2C)C1=O 228422661 344561808 /nfs/dbraw/zinc/56/18/08/344561808.db2.gz HGALXKMQALRLMP-KVPKETBZSA-N 0 0 168.240 0.561 10 0 ACAERN C[C@@H]1CC[C@H]([C@H](C(=O)[O-])[NH+](C)C)O1 228444128 344561829 /nfs/dbraw/zinc/56/18/29/344561829.db2.gz LAUWJNLXFOMCEQ-BWZBUEFSSA-N 0 0 187.239 0.569 10 0 ACAERN CC(C)(C)S(=O)(=O)C[C@@H]1CO1 228455671 344561839 /nfs/dbraw/zinc/56/18/39/344561839.db2.gz QILNZAXCJJMQFO-LURJTMIESA-N 0 0 178.253 0.599 10 0 ACAERN C[C@@H]1CC[C@@H](c2c(N)[nH]c(=O)n2C)O1 228452088 344561841 /nfs/dbraw/zinc/56/18/41/344561841.db2.gz NZUWYPUABSZGAD-VQVTYTSYSA-N 0 0 197.238 0.345 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@@H]2C[C@H]2C)C1=O 228422677 344561844 /nfs/dbraw/zinc/56/18/44/344561844.db2.gz HGALXKMQALRLMP-VGRMVHKJSA-N 0 0 168.240 0.561 10 0 ACAERN O=C1C/C(=C\[C@H]2CCCO2)C(=O)N1 228437226 344561869 /nfs/dbraw/zinc/56/18/69/344561869.db2.gz WHLMMJQOSHSXGN-PTYLAXBQSA-N 0 0 181.191 0.138 10 0 ACAERN O=C1C/C(=C\[C@@H]2CCCO2)C(=O)N1 228437216 344561871 /nfs/dbraw/zinc/56/18/71/344561871.db2.gz WHLMMJQOSHSXGN-KNIZRNDPSA-N 0 0 181.191 0.138 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H](C(=O)[O-])[NH+](C)C)O1 228444143 344561877 /nfs/dbraw/zinc/56/18/77/344561877.db2.gz LAUWJNLXFOMCEQ-GJMOJQLCSA-N 0 0 187.239 0.569 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@@H]2C[C@@H]2C)C1=O 228422686 344561889 /nfs/dbraw/zinc/56/18/89/344561889.db2.gz HGALXKMQALRLMP-DKXJUACHSA-N 0 0 168.240 0.561 10 0 ACAERN Nc1ccc(Cl)nc1-n1cncn1 228448148 344561942 /nfs/dbraw/zinc/56/19/42/344561942.db2.gz RSFBSGNCZNILFB-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H]2C[C@@H]2C)C1=O 228422671 344561965 /nfs/dbraw/zinc/56/19/65/344561965.db2.gz HGALXKMQALRLMP-XAMCCFCMSA-N 0 0 168.240 0.561 10 0 ACAERN NC(=O)CNc1cc(Cl)ccc1N 228405318 344562072 /nfs/dbraw/zinc/56/20/72/344562072.db2.gz QPJCELNPUJNKRN-UHFFFAOYSA-N 0 0 199.641 0.819 10 0 ACAERN CC(C)[S@](=O)C[C@H]1CO1 228457667 344562456 /nfs/dbraw/zinc/56/24/56/344562456.db2.gz UBTLLGCHADFQBS-HZGVNTEJSA-N 0 0 148.227 0.542 10 0 ACAERN CC(C)[S@@](=O)C[C@H]1CO1 228457662 344562435 /nfs/dbraw/zinc/56/24/35/344562435.db2.gz UBTLLGCHADFQBS-MUWHJKNJSA-N 0 0 148.227 0.542 10 0 ACAERN CC(C)(C)[S@](=O)C[C@@H]1CO1 228457093 344562447 /nfs/dbraw/zinc/56/24/47/344562447.db2.gz FKJCKAPUTNYQJS-QUBYGPBYSA-N 0 0 162.254 0.932 10 0 ACAERN O=[S@@](C[C@H]1CO1)C1CCOCC1 228457787 344562528 /nfs/dbraw/zinc/56/25/28/344562528.db2.gz VNUWBGNFGFEGCB-KRTXAFLBSA-N 0 0 190.264 0.313 10 0 ACAERN O=S(=O)(C[C@@H]1CO1)C1CCCC1 228456261 344562530 /nfs/dbraw/zinc/56/25/30/344562530.db2.gz LUQPYNWWRNVKLL-ZETCQYMHSA-N 0 0 190.264 0.743 10 0 ACAERN CC(C)S(=O)(=O)C[C@H]1CO1 228456094 344562562 /nfs/dbraw/zinc/56/25/62/344562562.db2.gz ULUKETXQLVGGFV-ZCFIWIBFSA-N 0 0 164.226 0.208 10 0 ACAERN O=[S@](C[C@H]1CO1)C1CCOCC1 228457791 344562568 /nfs/dbraw/zinc/56/25/68/344562568.db2.gz VNUWBGNFGFEGCB-JMCQJSRRSA-N 0 0 190.264 0.313 10 0 ACAERN CCCS(=O)(=O)C[C@@H]1CO1 228455877 344562597 /nfs/dbraw/zinc/56/25/97/344562597.db2.gz LNFAWAYPEPWTGU-LURJTMIESA-N 0 0 164.226 0.210 10 0 ACAERN CC(C)(C)S(=O)(=O)C[C@H]1CO1 228455678 344562593 /nfs/dbraw/zinc/56/25/93/344562593.db2.gz QILNZAXCJJMQFO-ZCFIWIBFSA-N 0 0 178.253 0.599 10 0 ACAERN C[C@H](NC1CC(O)C1)C(F)F 228515879 344562958 /nfs/dbraw/zinc/56/29/58/344562958.db2.gz HZKBDBMCOFYRFD-KXGSVCODSA-N 0 0 165.183 0.753 10 0 ACAERN C[C@@H](NC1CC(O)C1)C(F)F 228515873 344562972 /nfs/dbraw/zinc/56/29/72/344562972.db2.gz HZKBDBMCOFYRFD-IISSFJTQSA-N 0 0 165.183 0.753 10 0 ACAERN C[C@@H](NN(C)C)C(F)F 228519512 344562991 /nfs/dbraw/zinc/56/29/91/344562991.db2.gz VDOQDDPVJDWEJV-SCSAIBSYSA-N 0 0 138.161 0.706 10 0 ACAERN CON[C@@H](C)C(F)F 228519109 344563021 /nfs/dbraw/zinc/56/30/21/344563021.db2.gz IFIMLHGTPSRDJG-VKHMYHEASA-N 0 0 125.118 0.791 10 0 ACAERN C[C@H](NN(C)C)C(F)F 228519516 344563046 /nfs/dbraw/zinc/56/30/46/344563046.db2.gz VDOQDDPVJDWEJV-BYPYZUCNSA-N 0 0 138.161 0.706 10 0 ACAERN C[C@H](NC1COC1)C(F)F 228517030 344563085 /nfs/dbraw/zinc/56/30/85/344563085.db2.gz HBSPFVRLOJHFJR-BYPYZUCNSA-N 0 0 151.156 0.628 10 0 ACAERN C[C@@H](NC1COC1)C(F)F 228517027 344563108 /nfs/dbraw/zinc/56/31/08/344563108.db2.gz HBSPFVRLOJHFJR-SCSAIBSYSA-N 0 0 151.156 0.628 10 0 ACAERN C[C@@H](NO)C(F)F 228519087 344563240 /nfs/dbraw/zinc/56/32/40/344563240.db2.gz WVUDSEQIEMMMNJ-UWTATZPHSA-N 0 0 111.091 0.619 10 0 ACAERN C[C@H](NO)C(F)F 228519091 344563371 /nfs/dbraw/zinc/56/33/71/344563371.db2.gz WVUDSEQIEMMMNJ-REOHCLBHSA-N 0 0 111.091 0.619 10 0 ACAERN O=C1CCN(C[C@@H]2CCSC2)C1=O 228576409 344563544 /nfs/dbraw/zinc/56/35/44/344563544.db2.gz YBORRWUIYSDQTF-ZETCQYMHSA-N 0 0 199.275 0.541 10 0 ACAERN O=C1CC(=O)N(C[C@H]2CCSC2)C1 228576402 344563546 /nfs/dbraw/zinc/56/35/46/344563546.db2.gz QOLIWUSNPCVFMD-SSDOTTSWSA-N 0 0 199.275 0.541 10 0 ACAERN O=C1CC(=O)N(C[C@@H]2CCSC2)C1 228576396 344563576 /nfs/dbraw/zinc/56/35/76/344563576.db2.gz QOLIWUSNPCVFMD-ZETCQYMHSA-N 0 0 199.275 0.541 10 0 ACAERN NC(=S)NC[C@@H]1CCSC1 228559654 344563588 /nfs/dbraw/zinc/56/35/88/344563588.db2.gz UIARIFPIPLIUCV-YFKPBYRVSA-N 0 0 176.310 0.573 10 0 ACAERN O=C1CCN(C[C@H]2CCSC2)C1=O 228576416 344563642 /nfs/dbraw/zinc/56/36/42/344563642.db2.gz YBORRWUIYSDQTF-SSDOTTSWSA-N 0 0 199.275 0.541 10 0 ACAERN NC(=S)NC[C@H]1CCSC1 228559660 344563647 /nfs/dbraw/zinc/56/36/47/344563647.db2.gz UIARIFPIPLIUCV-RXMQYKEDSA-N 0 0 176.310 0.573 10 0 ACAERN N#CNC[C@@H]1CCSC1 228566054 344563683 /nfs/dbraw/zinc/56/36/83/344563683.db2.gz WZITURCSLVKJJP-LURJTMIESA-N 0 0 142.227 0.810 10 0 ACAERN N#CNC[C@H]1CCSC1 228566059 344563899 /nfs/dbraw/zinc/56/38/99/344563899.db2.gz WZITURCSLVKJJP-ZCFIWIBFSA-N 0 0 142.227 0.810 10 0 ACAERN NNC(=S)NC[C@H]1CCSC1 228586980 344564274 /nfs/dbraw/zinc/56/42/74/344564274.db2.gz FOEZPGGNLDFPDF-RXMQYKEDSA-N 0 0 191.325 0.077 10 0 ACAERN NNC(=S)NC[C@@H]1CCSC1 228586976 344564560 /nfs/dbraw/zinc/56/45/60/344564560.db2.gz FOEZPGGNLDFPDF-YFKPBYRVSA-N 0 0 191.325 0.077 10 0 ACAERN Nc1nc(NC[C@@H]2CCSC2)n[nH]1 228621710 344564671 /nfs/dbraw/zinc/56/46/71/344564671.db2.gz DOTVNJRTQTZBDO-YFKPBYRVSA-N 0 0 199.283 0.552 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCSC1 228628457 344564733 /nfs/dbraw/zinc/56/47/33/344564733.db2.gz ZPHMSPPKMNGAMB-SSDOTTSWSA-N 0 0 184.264 0.930 10 0 ACAERN O=C1CNCN1C[C@H]1CCSC1 228628651 344564741 /nfs/dbraw/zinc/56/47/41/344564741.db2.gz MPFPRKKUASNMRP-SSDOTTSWSA-N 0 0 186.280 0.129 10 0 ACAERN O=C1NCCN1C[C@H]1CCSC1 228628486 344565022 /nfs/dbraw/zinc/56/50/22/344565022.db2.gz XFRWYMCZUCJHMT-SSDOTTSWSA-N 0 0 186.280 0.765 10 0 ACAERN O=C1NCCN1C[C@@H]1CCSC1 228628481 344564802 /nfs/dbraw/zinc/56/48/02/344564802.db2.gz XFRWYMCZUCJHMT-ZETCQYMHSA-N 0 0 186.280 0.765 10 0 ACAERN O=CNC[C@H]1CCSC1 228614175 344564805 /nfs/dbraw/zinc/56/48/05/344564805.db2.gz NCDNEUNGXCTNPS-ZCFIWIBFSA-N 0 0 145.227 0.486 10 0 ACAERN CC1(C)C[C@H]1C(=O)NCCO 228630763 344564816 /nfs/dbraw/zinc/56/48/16/344564816.db2.gz KNVZQCWSGQIRMZ-LURJTMIESA-N 0 0 157.213 0.141 10 0 ACAERN Nc1nnnn1C[C@H]1CCSC1 228621836 344564819 /nfs/dbraw/zinc/56/48/19/344564819.db2.gz GVHRYQBNPCSMKN-RXMQYKEDSA-N 0 0 185.256 0.008 10 0 ACAERN Nc1nc(NC[C@H]2CCSC2)n[nH]1 228621719 344564845 /nfs/dbraw/zinc/56/48/45/344564845.db2.gz DOTVNJRTQTZBDO-RXMQYKEDSA-N 0 0 199.283 0.552 10 0 ACAERN Nc1nnnn1C[C@@H]1CCSC1 228621828 344564916 /nfs/dbraw/zinc/56/49/16/344564916.db2.gz GVHRYQBNPCSMKN-YFKPBYRVSA-N 0 0 185.256 0.008 10 0 ACAERN CC1(C)C[C@H]1C(=O)N1CCOCC1 228630747 344564926 /nfs/dbraw/zinc/56/49/26/344564926.db2.gz YONTUICLHCSJPR-QMMMGPOBSA-N 0 0 183.251 0.891 10 0 ACAERN O=C1CNCN1C[C@@H]1CCSC1 228628644 344564936 /nfs/dbraw/zinc/56/49/36/344564936.db2.gz MPFPRKKUASNMRP-ZETCQYMHSA-N 0 0 186.280 0.129 10 0 ACAERN OCc1nncn1C[C@@H]1CCSC1 228628424 344564949 /nfs/dbraw/zinc/56/49/49/344564949.db2.gz WSIQXRSKCKWJBS-ZETCQYMHSA-N 0 0 199.279 0.524 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCSC1 228628450 344564962 /nfs/dbraw/zinc/56/49/62/344564962.db2.gz ZPHMSPPKMNGAMB-ZETCQYMHSA-N 0 0 184.264 0.930 10 0 ACAERN O=CNC[C@@H]1CCSC1 228614168 344565042 /nfs/dbraw/zinc/56/50/42/344565042.db2.gz NCDNEUNGXCTNPS-LURJTMIESA-N 0 0 145.227 0.486 10 0 ACAERN OCc1nncn1C[C@H]1CCSC1 228628429 344565066 /nfs/dbraw/zinc/56/50/66/344565066.db2.gz WSIQXRSKCKWJBS-SSDOTTSWSA-N 0 0 199.279 0.524 10 0 ACAERN C[C@H]1[C@@H](C2CC2)[NH2+][C@H](C)C[S@]1=O 228649183 344565289 /nfs/dbraw/zinc/56/52/89/344565289.db2.gz MVQLWRCAHSHRNF-VENHTOENSA-N 0 0 187.308 0.894 10 0 ACAERN O=C1CCCN1CC(F)(F)CO 228641819 344565291 /nfs/dbraw/zinc/56/52/91/344565291.db2.gz LKEXNLNVSPBAFL-UHFFFAOYSA-N 0 0 179.166 0.236 10 0 ACAERN CSCC(=O)NCCC[C@H](C)O 228660354 344565315 /nfs/dbraw/zinc/56/53/15/344565315.db2.gz KKKXXVGQXXBWFX-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN OCC(F)(F)CN1CCCC1 228640434 344565324 /nfs/dbraw/zinc/56/53/24/344565324.db2.gz VCEMHDAIKVSBMB-UHFFFAOYSA-N 0 0 165.183 0.710 10 0 ACAERN CONC(=O)[C@@H]1CC1(C)C 228653674 344565421 /nfs/dbraw/zinc/56/54/21/344565421.db2.gz BCIVNPXGXYABDZ-YFKPBYRVSA-N 0 0 143.186 0.710 10 0 ACAERN CC[C@H](NN)[C@H]1OCC[C@@H]1C 228655161 344565467 /nfs/dbraw/zinc/56/54/67/344565467.db2.gz AJOQBECGQSMMDH-FXQIFTODSA-N 0 0 158.245 0.653 10 0 ACAERN CONC(=O)[C@H]1CC1(C)C 228653683 344565471 /nfs/dbraw/zinc/56/54/71/344565471.db2.gz BCIVNPXGXYABDZ-RXMQYKEDSA-N 0 0 143.186 0.710 10 0 ACAERN CC[C@H](NN)[C@@H]1CC[C@@H](C)O1 228655061 344565548 /nfs/dbraw/zinc/56/55/48/344565548.db2.gz DELBUTZMAVULIJ-CSMHCCOUSA-N 0 0 158.245 0.796 10 0 ACAERN O=C1CCCCN1CC(F)(F)CO 228640929 344565561 /nfs/dbraw/zinc/56/55/61/344565561.db2.gz CMKIBHQBTJBKGF-UHFFFAOYSA-N 0 0 193.193 0.627 10 0 ACAERN CC[C@H](NN)[C@H]1CC[C@@H](C)O1 228655086 344565582 /nfs/dbraw/zinc/56/55/82/344565582.db2.gz DELBUTZMAVULIJ-GJMOJQLCSA-N 0 0 158.245 0.796 10 0 ACAERN CSCC(=O)NCCC[C@@H](C)O 228660344 344565589 /nfs/dbraw/zinc/56/55/89/344565589.db2.gz KKKXXVGQXXBWFX-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CC[C@H](NN)[C@@H]1OCC[C@@H]1C 228655139 344565627 /nfs/dbraw/zinc/56/56/27/344565627.db2.gz AJOQBECGQSMMDH-BIIVOSGPSA-N 0 0 158.245 0.653 10 0 ACAERN Nc1nccnc1N[C@@H]1CCOC1 228667937 344565930 /nfs/dbraw/zinc/56/59/30/344565930.db2.gz ZGEMAWFAFRHNRI-ZCFIWIBFSA-N 0 0 180.211 0.260 10 0 ACAERN C[C@H](NN)[C@H]1CC[C@@H](C)O1 228662113 344565932 /nfs/dbraw/zinc/56/59/32/344565932.db2.gz MQHKQRJUSMDTJZ-DSYKOEDSSA-N 0 0 144.218 0.406 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1cc(N)ncn1 228679016 344565937 /nfs/dbraw/zinc/56/59/37/344565937.db2.gz QJHMSCYOOJKONG-NKWVEPMBSA-N 0 0 196.254 0.488 10 0 ACAERN C[C@H](NN)[C@H]1CCO[C@@H]1C 228661141 344566092 /nfs/dbraw/zinc/56/60/92/344566092.db2.gz GSBGNTGTQIBDJM-RRKCRQDMSA-N 0 0 144.218 0.263 10 0 ACAERN CC1(C)C[C@H]1C(=O)Nc1nc[nH]n1 228661715 344566106 /nfs/dbraw/zinc/56/61/06/344566106.db2.gz PDNSFUVDVHNABL-YFKPBYRVSA-N 0 0 180.211 0.789 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1cc(N)ncn1 228679049 344566108 /nfs/dbraw/zinc/56/61/08/344566108.db2.gz QJHMSCYOOJKONG-RQJHMYQMSA-N 0 0 196.254 0.488 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1cc(N)ncn1 228679025 344566115 /nfs/dbraw/zinc/56/61/15/344566115.db2.gz QJHMSCYOOJKONG-RNFRBKRXSA-N 0 0 196.254 0.488 10 0 ACAERN C[C@H](NN)[C@@H]1CCO[C@@H]1C 228661127 344566154 /nfs/dbraw/zinc/56/61/54/344566154.db2.gz GSBGNTGTQIBDJM-XVMARJQXSA-N 0 0 144.218 0.263 10 0 ACAERN C[C@H](NN)[C@@H]1CC[C@@H](C)O1 228662101 344566157 /nfs/dbraw/zinc/56/61/57/344566157.db2.gz MQHKQRJUSMDTJZ-VQVTYTSYSA-N 0 0 144.218 0.406 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1[nH+]ccn1C 228741975 344567190 /nfs/dbraw/zinc/56/71/90/344567190.db2.gz JNPZINRIUFKAET-HTQZYQBOSA-N 0 0 183.255 0.849 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1[nH+]ccn1C 228741963 344567233 /nfs/dbraw/zinc/56/72/33/344567233.db2.gz JNPZINRIUFKAET-JGVFFNPUSA-N 0 0 183.255 0.849 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1[nH+]ccn1C 228741995 344567323 /nfs/dbraw/zinc/56/73/23/344567323.db2.gz JNPZINRIUFKAET-SFYZADRCSA-N 0 0 183.255 0.849 10 0 ACAERN C[C@H](NC#N)[C@@H](C)CO 228728657 344567474 /nfs/dbraw/zinc/56/74/74/344567474.db2.gz ZKNOZWIFNTZCCD-WDSKDSINSA-N 0 0 128.175 0.074 10 0 ACAERN Cc1cc(C(=O)c2cnnn2C)co1 228742118 344567525 /nfs/dbraw/zinc/56/75/25/344567525.db2.gz ZVOHZWWRJKPJNQ-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN C[C@@H](CO)[C@@H](C)N1CCCC1=O 228750647 344567547 /nfs/dbraw/zinc/56/75/47/344567547.db2.gz CNZRDXGHUKNIFD-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@H](CO)[C@@H](C)NC#N 228728639 344567556 /nfs/dbraw/zinc/56/75/56/344567556.db2.gz ZKNOZWIFNTZCCD-NTSWFWBYSA-N 0 0 128.175 0.074 10 0 ACAERN C[C@H](Nc1[nH+]ccn1C)[C@@H](C)CO 228741984 344567560 /nfs/dbraw/zinc/56/75/60/344567560.db2.gz JNPZINRIUFKAET-YUMQZZPRSA-N 0 0 183.255 0.849 10 0 ACAERN C[C@@H]1N[C@H](C)N(C[C@H]2C[C@@H]2C)C1=O 228775602 344567760 /nfs/dbraw/zinc/56/77/60/344567760.db2.gz PARZZWLVQAQIOT-XSPKLOCKSA-N 0 0 182.267 0.809 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C[C@@H](O)CC1=O 228755678 344567764 /nfs/dbraw/zinc/56/77/64/344567764.db2.gz NHMHFJJAMDFQIG-PRJMDXOYSA-N 0 0 169.224 0.236 10 0 ACAERN C[C@@H]1NCN(C[C@@H]2C[C@H]2C)C1=O 228775806 344567767 /nfs/dbraw/zinc/56/77/67/344567767.db2.gz MLUUMZBABODYCZ-CSMHCCOUSA-N 0 0 168.240 0.420 10 0 ACAERN COc1cccc([C@H]2CNC(=O)C2)n1 228773423 344567872 /nfs/dbraw/zinc/56/78/72/344567872.db2.gz FDNOAWYWBUXAOK-SSDOTTSWSA-N 0 0 192.218 0.694 10 0 ACAERN C[C@@H]1N[C@H](C)N(C[C@@H]2C[C@@H]2C)C1=O 228775620 344567891 /nfs/dbraw/zinc/56/78/91/344567891.db2.gz PARZZWLVQAQIOT-JBDRJPRFSA-N 0 0 182.267 0.809 10 0 ACAERN C[C@@H]1NCN(C[C@H]2C[C@H]2C)C1=O 228775789 344567898 /nfs/dbraw/zinc/56/78/98/344567898.db2.gz MLUUMZBABODYCZ-GJMOJQLCSA-N 0 0 168.240 0.420 10 0 ACAERN C[C@@H]1N[C@H](C)N(C[C@H]2C[C@H]2C)C1=O 228775593 344567911 /nfs/dbraw/zinc/56/79/11/344567911.db2.gz PARZZWLVQAQIOT-RYPBNFRJSA-N 0 0 182.267 0.809 10 0 ACAERN C[C@@]1(O)CCN(C(=O)n2ccnc2)C1 228775076 344567946 /nfs/dbraw/zinc/56/79/46/344567946.db2.gz PCIBWKKBSTWHQD-SECBINFHSA-N 0 0 195.222 0.308 10 0 ACAERN C[C@H](CO)[C@H](C)N1CCCC1=O 228750681 344567949 /nfs/dbraw/zinc/56/79/49/344567949.db2.gz CNZRDXGHUKNIFD-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN CN(C)c1cnc(CO)cn1 228776586 344568609 /nfs/dbraw/zinc/56/86/09/344568609.db2.gz MGTPXWXKXZBIFM-UHFFFAOYSA-N 0 0 153.185 0.035 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@H]1C[C@H]1C 228777180 344568655 /nfs/dbraw/zinc/56/86/55/344568655.db2.gz CDMSDOVTWQUPCO-GJMOJQLCSA-N 0 0 168.240 0.420 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@@H]1C[C@H]1C 228777204 344568713 /nfs/dbraw/zinc/56/87/13/344568713.db2.gz CDMSDOVTWQUPCO-CSMHCCOUSA-N 0 0 168.240 0.420 10 0 ACAERN CC1(NC(=O)c2cc(N)n[nH]2)CCC1 228826955 344569446 /nfs/dbraw/zinc/56/94/46/344569446.db2.gz AALIQZFMRKPIRV-UHFFFAOYSA-N 0 0 194.238 0.664 10 0 ACAERN CC1(NC(=O)c2n[nH]cc2N)CC1 228825464 344569471 /nfs/dbraw/zinc/56/94/71/344569471.db2.gz BGUWZUOZLJFAEA-UHFFFAOYSA-N 0 0 180.211 0.274 10 0 ACAERN Cn1cc(N)c(C(=O)NC2(C)CC2)n1 228825575 344569513 /nfs/dbraw/zinc/56/95/13/344569513.db2.gz SVIXZQSLPBOMEN-UHFFFAOYSA-N 0 0 194.238 0.285 10 0 ACAERN CC1(NC(=O)c2n[nH]cc2N)CCC1 228826522 344569542 /nfs/dbraw/zinc/56/95/42/344569542.db2.gz BASUPHZPIXCOGV-UHFFFAOYSA-N 0 0 194.238 0.664 10 0 ACAERN CC1(NC(=O)c2cc(N)n[nH]2)CC1 228826016 344569553 /nfs/dbraw/zinc/56/95/53/344569553.db2.gz LHTFVTVZVWYEHI-UHFFFAOYSA-N 0 0 180.211 0.274 10 0 ACAERN CC1(NC(=O)c2cc(N)c[nH]2)CC1 228825867 344569563 /nfs/dbraw/zinc/56/95/63/344569563.db2.gz LHNSPQGDAWJTTE-UHFFFAOYSA-N 0 0 179.223 0.879 10 0 ACAERN Cn1ncc(N)c1C(=O)NC1(C)CC1 228826078 344569728 /nfs/dbraw/zinc/56/97/28/344569728.db2.gz BGNOTQRBWLFGAY-UHFFFAOYSA-N 0 0 194.238 0.285 10 0 ACAERN CC1(NC(N)=S)CC1 228838193 344570068 /nfs/dbraw/zinc/57/00/68/344570068.db2.gz XNYFZKKLSXUEPZ-UHFFFAOYSA-N 0 0 130.216 0.372 10 0 ACAERN CC1(NC(N)=S)CCC1 228838207 344569886 /nfs/dbraw/zinc/56/98/86/344569886.db2.gz HTHBDPZCYOLDNE-UHFFFAOYSA-N 0 0 144.243 0.762 10 0 ACAERN CNC(=O)C[NH2+]C1(C)CCC1 228850280 344570415 /nfs/dbraw/zinc/57/04/15/344570415.db2.gz GRCCCXROIFSSJF-UHFFFAOYSA-N 0 0 156.229 0.265 10 0 ACAERN CC1([NH2+]CC(N)=O)CCC1 228850933 344570745 /nfs/dbraw/zinc/57/07/45/344570745.db2.gz YRHGRNXRPPZYPT-UHFFFAOYSA-N 0 0 142.202 0.004 10 0 ACAERN CC1([NH2+][C@@H]2CCCCNC2=O)CC1 228846768 344570761 /nfs/dbraw/zinc/57/07/61/344570761.db2.gz PUACUHPDWZVBNJ-MRVPVSSYSA-N 0 0 182.267 0.797 10 0 ACAERN CC1([NH2+][C@H]2CCCCNC2=O)CC1 228846780 344570814 /nfs/dbraw/zinc/57/08/14/344570814.db2.gz PUACUHPDWZVBNJ-QMMMGPOBSA-N 0 0 182.267 0.797 10 0 ACAERN CC1(NC#N)CCC1 228853110 344571086 /nfs/dbraw/zinc/57/10/86/344571086.db2.gz CJMSPOODAGBKPK-UHFFFAOYSA-N 0 0 110.160 1.000 10 0 ACAERN CC1(NC(=O)[C@@H]2CSCN2)CC1 228856154 344571096 /nfs/dbraw/zinc/57/10/96/344571096.db2.gz NIDTZFCLINFZRX-LURJTMIESA-N 0 0 186.280 0.318 10 0 ACAERN CC1(NC(=O)[C@H]2CSCN2)CC1 228856165 344571259 /nfs/dbraw/zinc/57/12/59/344571259.db2.gz NIDTZFCLINFZRX-ZCFIWIBFSA-N 0 0 186.280 0.318 10 0 ACAERN CC1(N2CCC(=O)C2=O)CC1 228866730 344571471 /nfs/dbraw/zinc/57/14/71/344571471.db2.gz JLVCLFRYCAFZFT-UHFFFAOYSA-N 0 0 153.181 0.340 10 0 ACAERN COC[C@H](O)[C@H]1CO[C@@H](C)C1 228858657 344571488 /nfs/dbraw/zinc/57/14/88/344571488.db2.gz AMLIDPQWDAWOKP-RNJXMRFFSA-N 0 0 160.213 0.419 10 0 ACAERN CC1(NC(=O)C2([NH3+])CCC2)CCC1 228861032 344571582 /nfs/dbraw/zinc/57/15/82/344571582.db2.gz OIQFYXSUMYWKDG-UHFFFAOYSA-N 0 0 182.267 0.927 10 0 ACAERN Cc1cccc([C@H](C)NN)n1 228858462 344571640 /nfs/dbraw/zinc/57/16/40/344571640.db2.gz NUPHWIIEBWWUKN-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN CC1(NC(=O)[C@@H]2COCCN2)CCC1 228863420 344571647 /nfs/dbraw/zinc/57/16/47/344571647.db2.gz USEJXOQXQDVAKT-QMMMGPOBSA-N 0 0 198.266 0.034 10 0 ACAERN CC1(N2CC(=O)CC2=O)CCC1 228866869 344571659 /nfs/dbraw/zinc/57/16/59/344571659.db2.gz LADRTNVPFWGSBV-UHFFFAOYSA-N 0 0 167.208 0.730 10 0 ACAERN Cc1cccc([C@@H](C)NN)n1 228858450 344571682 /nfs/dbraw/zinc/57/16/82/344571682.db2.gz NUPHWIIEBWWUKN-SSDOTTSWSA-N 0 0 151.213 0.914 10 0 ACAERN CC1(NC(=O)CC(N)=S)CC1 228864919 344571771 /nfs/dbraw/zinc/57/17/71/344571771.db2.gz RDIRYASRORCTQE-UHFFFAOYSA-N 0 0 172.253 0.331 10 0 ACAERN COC[C@H](O)[C@@H]1CO[C@@H](C)C1 228858647 344571810 /nfs/dbraw/zinc/57/18/10/344571810.db2.gz AMLIDPQWDAWOKP-FXQIFTODSA-N 0 0 160.213 0.419 10 0 ACAERN CC1(NC(=O)[C@H]2COCCN2)CCC1 228863428 344571836 /nfs/dbraw/zinc/57/18/36/344571836.db2.gz USEJXOQXQDVAKT-MRVPVSSYSA-N 0 0 198.266 0.034 10 0 ACAERN CC1(N2CCC(=O)CC2=O)CC1 228866779 344571845 /nfs/dbraw/zinc/57/18/45/344571845.db2.gz XYMBSFAWBPIRJI-UHFFFAOYSA-N 0 0 167.208 0.730 10 0 ACAERN CC(=O)CC(=O)NC1(C)CC1 228863460 344571847 /nfs/dbraw/zinc/57/18/47/344571847.db2.gz IAVOFAWEVZNUKK-UHFFFAOYSA-N 0 0 155.197 0.634 10 0 ACAERN C[C@@H]1CC[C@@H](N2C[C@@H](O)CC2=O)C1 228869269 344572168 /nfs/dbraw/zinc/57/21/68/344572168.db2.gz ZROJOQIMXWMGPQ-HLTSFMKQSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@@H]1CC[C@H](N2C[C@@H](O)CC2=O)C1 228869251 344572188 /nfs/dbraw/zinc/57/21/88/344572188.db2.gz ZROJOQIMXWMGPQ-VGMNWLOBSA-N 0 0 183.251 0.768 10 0 ACAERN CC(C)(O)C(C)(C)NC=O 228869598 344572207 /nfs/dbraw/zinc/57/22/07/344572207.db2.gz YROWBQUGZFXBSC-UHFFFAOYSA-N 0 0 145.202 0.282 10 0 ACAERN C[C@@H]1CC[C@H](N2CC[C@@H]([NH3+])C2=O)C1 228869775 344572468 /nfs/dbraw/zinc/57/24/68/344572468.db2.gz VNSZXQROXMRFBC-HRDYMLBCSA-N 0 0 182.267 0.735 10 0 ACAERN C[C@@H]1CC[C@@H](N2CC[C@@H]([NH3+])C2=O)C1 228869799 344572547 /nfs/dbraw/zinc/57/25/47/344572547.db2.gz VNSZXQROXMRFBC-IWSPIJDZSA-N 0 0 182.267 0.735 10 0 ACAERN Cc1ccnc([C@H](C)NN)c1 228883713 344572966 /nfs/dbraw/zinc/57/29/66/344572966.db2.gz JZGASKXPUNJAQG-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN Cc1ccnc([C@@H](C)NN)c1 228883702 344573066 /nfs/dbraw/zinc/57/30/66/344573066.db2.gz JZGASKXPUNJAQG-SSDOTTSWSA-N 0 0 151.213 0.914 10 0 ACAERN Cn1nnnc1NC1(C)CC1 228887652 344573423 /nfs/dbraw/zinc/57/34/23/344573423.db2.gz PLGKIKLQSIWXOS-UHFFFAOYSA-N 0 0 153.189 0.175 10 0 ACAERN COC(=O)CCc1ccnn1C 228886251 344573636 /nfs/dbraw/zinc/57/36/36/344573636.db2.gz GIQAQGLGYVIKAU-UHFFFAOYSA-N 0 0 168.196 0.526 10 0 ACAERN NNCCc1cncs1 228898515 344574056 /nfs/dbraw/zinc/57/40/56/344574056.db2.gz NWEQYGABGGFYJI-UHFFFAOYSA-N 0 0 143.215 0.149 10 0 ACAERN Cc1nc(CCNN)sc1C 228897969 344574092 /nfs/dbraw/zinc/57/40/92/344574092.db2.gz HYRDREIIDUMIJQ-UHFFFAOYSA-N 0 0 171.269 0.766 10 0 ACAERN Cn1ncc(Cl)c1CNN 228899951 344574399 /nfs/dbraw/zinc/57/43/99/344574399.db2.gz YFRUFRPJGBCMEJ-UHFFFAOYSA-N 0 0 160.608 0.037 10 0 ACAERN CC1(N2C(=S)N=NC2CO)CCC1 228892880 344574108 /nfs/dbraw/zinc/57/41/08/344574108.db2.gz IJNPWQXTJPUQPA-UHFFFAOYSA-N 0 0 199.279 0.958 10 0 ACAERN Cn1nnnc1NC1(C)CCC1 228890663 344574121 /nfs/dbraw/zinc/57/41/21/344574121.db2.gz OOKFZTNYPIZMKI-UHFFFAOYSA-N 0 0 167.216 0.565 10 0 ACAERN NNCC1=COCCC1 228898078 344574148 /nfs/dbraw/zinc/57/41/48/344574148.db2.gz JHZQLWBREDFWOM-UHFFFAOYSA-N 0 0 128.175 0.144 10 0 ACAERN CC1(N2C(=S)N=NC2CO)CC1 228892708 344574198 /nfs/dbraw/zinc/57/41/98/344574198.db2.gz WCJBOBDEXFJDFT-UHFFFAOYSA-N 0 0 185.252 0.568 10 0 ACAERN NNC[C@@H]1CCOC2(CCC2)C1 228900892 344574363 /nfs/dbraw/zinc/57/43/63/344574363.db2.gz FCHUIZKBDVTNHX-MRVPVSSYSA-N 0 0 170.256 0.799 10 0 ACAERN NNC[C@H]1CCc2cccnc21 228899738 344574396 /nfs/dbraw/zinc/57/43/96/344574396.db2.gz PTLDSOZCJRBFEO-MRVPVSSYSA-N 0 0 163.224 0.575 10 0 ACAERN NNC[C@H]1CCCc2cccnc21 228900311 344574408 /nfs/dbraw/zinc/57/44/08/344574408.db2.gz DPBGDZCEWPOBOQ-SECBINFHSA-N 0 0 177.251 0.965 10 0 ACAERN NNCCc1ccncc1Cl 228899218 344574411 /nfs/dbraw/zinc/57/44/11/344574411.db2.gz VNWLOOBGBBVIJT-UHFFFAOYSA-N 0 0 171.631 0.741 10 0 ACAERN NNC[C@H]1CCO[C@]2(CCOC2)C1 228901019 344574413 /nfs/dbraw/zinc/57/44/13/344574413.db2.gz SILPLVQYHXCFPL-DTWKUNHWSA-N 0 0 186.255 0.035 10 0 ACAERN NNCc1cc(Cl)cnc1N 228899843 344574421 /nfs/dbraw/zinc/57/44/21/344574421.db2.gz RYMATDNDLBXYIE-UHFFFAOYSA-N 0 0 172.619 0.281 10 0 ACAERN NNC[C@@H]1CCO[C@]2(CCOC2)C1 228901010 344574441 /nfs/dbraw/zinc/57/44/41/344574441.db2.gz SILPLVQYHXCFPL-RKDXNWHRSA-N 0 0 186.255 0.035 10 0 ACAERN C[C@H](NN)c1ccncn1 228906413 344574450 /nfs/dbraw/zinc/57/44/50/344574450.db2.gz CCIWOWOYNMBMLZ-YFKPBYRVSA-N 0 0 138.174 0.001 10 0 ACAERN CCn1ncc(Cl)c1CNN 228898941 344574453 /nfs/dbraw/zinc/57/44/53/344574453.db2.gz JSGPLNDKEPLPKM-UHFFFAOYSA-N 0 0 174.635 0.520 10 0 ACAERN Cc1nc(CCNN)cs1 228900134 344574459 /nfs/dbraw/zinc/57/44/59/344574459.db2.gz UVZACSFVHJKAOH-UHFFFAOYSA-N 0 0 157.242 0.457 10 0 ACAERN NNC[C@@H]1CCO[C@@]2(CCOC2)C1 228900996 344574473 /nfs/dbraw/zinc/57/44/73/344574473.db2.gz SILPLVQYHXCFPL-BDAKNGLRSA-N 0 0 186.255 0.035 10 0 ACAERN C[C@@H](NN)c1ccncn1 228906401 344574479 /nfs/dbraw/zinc/57/44/79/344574479.db2.gz CCIWOWOYNMBMLZ-RXMQYKEDSA-N 0 0 138.174 0.001 10 0 ACAERN NNCc1cccc2c1OCCC2 228900774 344574491 /nfs/dbraw/zinc/57/44/91/344574491.db2.gz BRAGWTDLQYHQAH-UHFFFAOYSA-N 0 0 178.235 0.975 10 0 ACAERN NNCCc1nccs1 228900344 344574494 /nfs/dbraw/zinc/57/44/94/344574494.db2.gz BBZFYWPBBYYUEY-UHFFFAOYSA-N 0 0 143.215 0.149 10 0 ACAERN NNCCc1ccco1 228899524 344574500 /nfs/dbraw/zinc/57/45/00/344574500.db2.gz GKKVVMVJEADYNO-UHFFFAOYSA-N 0 0 126.159 0.285 10 0 ACAERN NNCc1cccc2c1OCC2 228901108 344574515 /nfs/dbraw/zinc/57/45/15/344574515.db2.gz GAVQKPJBWZZEPB-UHFFFAOYSA-N 0 0 164.208 0.585 10 0 ACAERN NNC[C@H]1CCO[C@@]2(CCOC2)C1 228901003 344574524 /nfs/dbraw/zinc/57/45/24/344574524.db2.gz SILPLVQYHXCFPL-IUCAKERBSA-N 0 0 186.255 0.035 10 0 ACAERN NNCCc1ccoc1 228898910 344574543 /nfs/dbraw/zinc/57/45/43/344574543.db2.gz RQYMJCYNISUSFW-UHFFFAOYSA-N 0 0 126.159 0.285 10 0 ACAERN Cc1csc(CCNN)n1 228899107 344574544 /nfs/dbraw/zinc/57/45/44/344574544.db2.gz SXHABBZAIJMSGA-UHFFFAOYSA-N 0 0 157.242 0.457 10 0 ACAERN NNC[C@H]1CCOC2(CCC2)C1 228900903 344574560 /nfs/dbraw/zinc/57/45/60/344574560.db2.gz FCHUIZKBDVTNHX-QMMMGPOBSA-N 0 0 170.256 0.799 10 0 ACAERN NNC[C@@H]1CCCc2cccnc21 228900301 344574568 /nfs/dbraw/zinc/57/45/68/344574568.db2.gz DPBGDZCEWPOBOQ-VIFPVBQESA-N 0 0 177.251 0.965 10 0 ACAERN COc1cncc(CNN)c1 228900930 344574572 /nfs/dbraw/zinc/57/45/72/344574572.db2.gz GMTOJTMFJBOFCT-UHFFFAOYSA-N 0 0 153.185 0.054 10 0 ACAERN NNC[C@@H]1CCc2cccnc21 228899724 344574619 /nfs/dbraw/zinc/57/46/19/344574619.db2.gz PTLDSOZCJRBFEO-QMMMGPOBSA-N 0 0 163.224 0.575 10 0 ACAERN CC1(NC(=O)c2c[nH]nc2N)CC1 228912262 344574843 /nfs/dbraw/zinc/57/48/43/344574843.db2.gz WAJCTQXEAHLDCO-UHFFFAOYSA-N 0 0 180.211 0.274 10 0 ACAERN O=C1C[C@H](NCc2nccs2)CN1 228908718 344574861 /nfs/dbraw/zinc/57/48/61/344574861.db2.gz ZWUBOCHTBRTMRW-LURJTMIESA-N 0 0 197.263 0.121 10 0 ACAERN NN[C@H](c1cncnc1)c1ccoc1 228911268 344574878 /nfs/dbraw/zinc/57/48/78/344574878.db2.gz HKXIXXNAPNGVQF-VIFPVBQESA-N 0 0 190.206 0.622 10 0 ACAERN Cn1cc([C@H](NN)c2ccoc2)cn1 228911127 344574910 /nfs/dbraw/zinc/57/49/10/344574910.db2.gz ADBPBPOUPNIFEN-SECBINFHSA-N 0 0 192.222 0.566 10 0 ACAERN CC1(NC(=O)c2nnc(N)s2)CC1 228918396 344574915 /nfs/dbraw/zinc/57/49/15/344574915.db2.gz IJWNGFUKOOKTGJ-UHFFFAOYSA-N 0 0 198.251 0.403 10 0 ACAERN Cc1n[nH]c(C(=O)NC2(C)CCC2)n1 228913561 344574940 /nfs/dbraw/zinc/57/49/40/344574940.db2.gz OQNJPKMULDIIPX-UHFFFAOYSA-N 0 0 194.238 0.786 10 0 ACAERN O=C1C[C@@H](NCc2nccs2)CN1 228908706 344575011 /nfs/dbraw/zinc/57/50/11/344575011.db2.gz ZWUBOCHTBRTMRW-ZCFIWIBFSA-N 0 0 197.263 0.121 10 0 ACAERN Cn1cc([C@@H](NN)c2ccoc2)cn1 228911114 344575037 /nfs/dbraw/zinc/57/50/37/344575037.db2.gz ADBPBPOUPNIFEN-VIFPVBQESA-N 0 0 192.222 0.566 10 0 ACAERN NN[C@@H](c1cncnc1)c1ccoc1 228911279 344575134 /nfs/dbraw/zinc/57/51/34/344575134.db2.gz HKXIXXNAPNGVQF-SECBINFHSA-N 0 0 190.206 0.622 10 0 ACAERN Cc1n[nH]c(C(=O)NC2(C)CC2)n1 228913414 344575169 /nfs/dbraw/zinc/57/51/69/344575169.db2.gz YRHZDWLWNBFUTK-UHFFFAOYSA-N 0 0 180.211 0.395 10 0 ACAERN CCOC[C@@]1(C)CC(=O)N[C@@H]1C 230081992 344625897 /nfs/dbraw/zinc/62/58/97/344625897.db2.gz TWCRSHQLOOQVPA-VXNVDRBHSA-N 0 0 171.240 0.938 10 0 ACAERN CC1(N2C[C@H](CO)CC2=O)CCC1 228927194 344575408 /nfs/dbraw/zinc/57/54/08/344575408.db2.gz KKZIXGUAOUCBEZ-MRVPVSSYSA-N 0 0 183.251 0.770 10 0 ACAERN CC1(N2C[C@H](O)CC2=O)CC1 228926896 344575421 /nfs/dbraw/zinc/57/54/21/344575421.db2.gz XUMSADRPBIHAFX-ZCFIWIBFSA-N 0 0 155.197 0.132 10 0 ACAERN CC1(N2C[C@@H](CO)CC2=O)CCC1 228927180 344575503 /nfs/dbraw/zinc/57/55/03/344575503.db2.gz KKZIXGUAOUCBEZ-QMMMGPOBSA-N 0 0 183.251 0.770 10 0 ACAERN CC1(N2C[C@@H](O)CC2=O)CC1 228926881 344575580 /nfs/dbraw/zinc/57/55/80/344575580.db2.gz XUMSADRPBIHAFX-LURJTMIESA-N 0 0 155.197 0.132 10 0 ACAERN CC1(n2c(=O)[nH][nH]c2=S)CCC1 228926034 344575660 /nfs/dbraw/zinc/57/56/60/344575660.db2.gz UPAVQUSWLGVEKB-UHFFFAOYSA-N 0 0 185.252 0.759 10 0 ACAERN CC1(n2c(=O)[nH][nH]c2=S)CC1 228926015 344575718 /nfs/dbraw/zinc/57/57/18/344575718.db2.gz XIDPMISLICZMJF-UHFFFAOYSA-N 0 0 171.225 0.369 10 0 ACAERN CC1(C)[C@@H]2OCC[C@H]2[C@@]1([NH3+])C(=O)[O-] 228932777 344575972 /nfs/dbraw/zinc/57/59/72/344575972.db2.gz XBTNNCQUFBWPFB-HCVRKRLWSA-N 0 0 185.223 0.213 10 0 ACAERN CC1(N2CCNCC2=O)CCC1 228928345 344576081 /nfs/dbraw/zinc/57/60/81/344576081.db2.gz VCTNOLQMKUVJGG-UHFFFAOYSA-N 0 0 168.240 0.361 10 0 ACAERN CC1(C)[C@@H]2OCC[C@@H]2[C@@]1([NH3+])C(=O)[O-] 228932760 344576191 /nfs/dbraw/zinc/57/61/91/344576191.db2.gz XBTNNCQUFBWPFB-CCGCGBOQSA-N 0 0 185.223 0.213 10 0 ACAERN CC1(N2C(=S)N=NC2N)CC1 228928262 344576244 /nfs/dbraw/zinc/57/62/44/344576244.db2.gz OJYIIXUABHRAFL-UHFFFAOYSA-N 0 0 170.241 0.658 10 0 ACAERN NC1(c2ncno2)CCC1 230716574 344640466 /nfs/dbraw/zinc/64/04/66/344640466.db2.gz BWNMYNIBMPYKCV-UHFFFAOYSA-N 0 0 139.158 0.408 10 0 ACAERN CC1(NC(=O)n2ccnc2)CC1 228928518 344576493 /nfs/dbraw/zinc/57/64/93/344576493.db2.gz CPIFENVJGMCOEB-UHFFFAOYSA-N 0 0 165.196 0.993 10 0 ACAERN Nc1cnc(N[C@@H]2CNC(=O)C2)s1 228946548 344576600 /nfs/dbraw/zinc/57/66/00/344576600.db2.gz ZVAKRKQIGDNAGR-BYPYZUCNSA-N 0 0 198.251 0.026 10 0 ACAERN CC1(n2nnnc2N)CCC1 228947292 344576615 /nfs/dbraw/zinc/57/66/15/344576615.db2.gz DKAFOUMXAFWKAH-UHFFFAOYSA-N 0 0 153.189 0.154 10 0 ACAERN CC1(Nc2n[nH]c(N)n2)CC1 228947046 344576661 /nfs/dbraw/zinc/57/66/61/344576661.db2.gz HYGLFMHSPQMUKC-UHFFFAOYSA-N 0 0 153.189 0.351 10 0 ACAERN CC(=O)[C@H](C)N1CCCN(C)C(=O)C1 228939039 344576667 /nfs/dbraw/zinc/57/66/67/344576667.db2.gz VYKWDPQQBWWVDU-QMMMGPOBSA-N 0 0 198.266 0.128 10 0 ACAERN CC1(Nc2n[nH]c(N)n2)CCC1 228947067 344576831 /nfs/dbraw/zinc/57/68/31/344576831.db2.gz XKEXIWRYMOKSTK-UHFFFAOYSA-N 0 0 167.216 0.741 10 0 ACAERN CC1(N2CCC(=O)NC2=O)CCC1 228947376 344576848 /nfs/dbraw/zinc/57/68/48/344576848.db2.gz WPFMJHSBACFWRZ-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN CC1(N2CC(=O)NC2=O)CC1 228947359 344576881 /nfs/dbraw/zinc/57/68/81/344576881.db2.gz OVQBRKUYGMCLFG-UHFFFAOYSA-N 0 0 154.169 0.091 10 0 ACAERN CC1(N2CC(=O)NC2=O)CCC1 228947434 344576892 /nfs/dbraw/zinc/57/68/92/344576892.db2.gz NXMFIJNJVTVHGB-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN CC(=O)[C@@H](C)N1CCCN(C)C(=O)C1 228939025 344576927 /nfs/dbraw/zinc/57/69/27/344576927.db2.gz VYKWDPQQBWWVDU-MRVPVSSYSA-N 0 0 198.266 0.128 10 0 ACAERN CC1(N2CCC(=O)NCC2=O)CCC1 228939186 344576935 /nfs/dbraw/zinc/57/69/35/344576935.db2.gz XXQFCCKVKPAPLY-UHFFFAOYSA-N 0 0 196.250 0.278 10 0 ACAERN Nc1cccc(N[C@H]2CNC(=O)C2)c1 228938004 344576948 /nfs/dbraw/zinc/57/69/48/344576948.db2.gz DBEHKJXGMJAFKG-SECBINFHSA-N 0 0 191.234 0.569 10 0 ACAERN C[C@@H]1CN(C2(C)CC2)C(=O)NC1=O 228947335 344577085 /nfs/dbraw/zinc/57/70/85/344577085.db2.gz IBJHKWMURUHAAM-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@H]1CN(C2(C)CC2)C(=O)NC1=O 228947344 344577017 /nfs/dbraw/zinc/57/70/17/344577017.db2.gz IBJHKWMURUHAAM-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN Nc1cnc(N[C@H]2CNC(=O)C2)s1 228946560 344577054 /nfs/dbraw/zinc/57/70/54/344577054.db2.gz ZVAKRKQIGDNAGR-SCSAIBSYSA-N 0 0 198.251 0.026 10 0 ACAERN CCC(=O)CN1CCCN(C)C(=O)C1 228938245 344577059 /nfs/dbraw/zinc/57/70/59/344577059.db2.gz QAUZVXACMYPOIS-UHFFFAOYSA-N 0 0 198.266 0.130 10 0 ACAERN CC1(N2CCC(=O)NC2=O)CC1 228947312 344577082 /nfs/dbraw/zinc/57/70/82/344577082.db2.gz LBXVTUZAFODWJX-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN Nc1cccc(N[C@@H]2CNC(=O)C2)c1 228937991 344577088 /nfs/dbraw/zinc/57/70/88/344577088.db2.gz DBEHKJXGMJAFKG-VIFPVBQESA-N 0 0 191.234 0.569 10 0 ACAERN CC1(Nc2cncc(=NN)[nH]2)CC1 228953006 344577278 /nfs/dbraw/zinc/57/72/78/344577278.db2.gz YVFLQJNUODRDNP-UHFFFAOYSA-N 0 0 179.227 0.727 10 0 ACAERN CC1(N2CCNC2=O)CC1 228954012 344577372 /nfs/dbraw/zinc/57/73/72/344577372.db2.gz PKIKDOMUUXEKGW-UHFFFAOYSA-N 0 0 140.186 0.564 10 0 ACAERN CC1(N2CCNC2=O)CCC1 228954055 344577387 /nfs/dbraw/zinc/57/73/87/344577387.db2.gz OXNZIQZQWOODEQ-UHFFFAOYSA-N 0 0 154.213 0.954 10 0 ACAERN CC1(Nc2cc(N)nc(N)n2)CC1 228948806 344577530 /nfs/dbraw/zinc/57/75/30/344577530.db2.gz FXQOZGTULLFJJH-UHFFFAOYSA-N 0 0 179.227 0.605 10 0 ACAERN CC1(N2CCCNC2=O)CC1 228954030 344577613 /nfs/dbraw/zinc/57/76/13/344577613.db2.gz UQSSBORDTFHZKH-UHFFFAOYSA-N 0 0 154.213 0.954 10 0 ACAERN CCO[C@@H](C)[C@@H](C)NN 228962066 344577875 /nfs/dbraw/zinc/57/78/75/344577875.db2.gz VQBPSMVDOUWFBM-RITPCOANSA-N 0 0 132.207 0.263 10 0 ACAERN CCO[C@H](C)[C@@H](C)NN 228962075 344577924 /nfs/dbraw/zinc/57/79/24/344577924.db2.gz VQBPSMVDOUWFBM-PHDIDXHHSA-N 0 0 132.207 0.263 10 0 ACAERN CCO[C@@H](C)[C@H](C)NN 228962083 344578135 /nfs/dbraw/zinc/57/81/35/344578135.db2.gz VQBPSMVDOUWFBM-WDSKDSINSA-N 0 0 132.207 0.263 10 0 ACAERN CCO[C@H](C)[C@H](C)NN 228962088 344578169 /nfs/dbraw/zinc/57/81/69/344578169.db2.gz VQBPSMVDOUWFBM-NTSWFWBYSA-N 0 0 132.207 0.263 10 0 ACAERN C[C@@H](NN)c1ccccc1N 228982359 344578393 /nfs/dbraw/zinc/57/83/93/344578393.db2.gz ZLBJWDPJGFRKPE-ZCFIWIBFSA-N 0 0 151.213 0.793 10 0 ACAERN CCNC(=O)NC(C)(C)C(C)(C)O 228977314 344578521 /nfs/dbraw/zinc/57/85/21/344578521.db2.gz XDPNKTUCERJVRH-UHFFFAOYSA-N 0 0 188.271 0.855 10 0 ACAERN C[C@H](NN)c1ccccc1N 228982375 344578547 /nfs/dbraw/zinc/57/85/47/344578547.db2.gz ZLBJWDPJGFRKPE-LURJTMIESA-N 0 0 151.213 0.793 10 0 ACAERN NN[C@H](C1CCC1)[C@@H]1CCOC1 228990732 344578963 /nfs/dbraw/zinc/57/89/63/344578963.db2.gz QNPRFPKQYJHWTN-RKDXNWHRSA-N 0 0 170.256 0.655 10 0 ACAERN NN[C@@H](C1CCC1)[C@H]1CCOC1 228990738 344579006 /nfs/dbraw/zinc/57/90/06/344579006.db2.gz QNPRFPKQYJHWTN-IUCAKERBSA-N 0 0 170.256 0.655 10 0 ACAERN NN[C@H](C1CCC1)[C@H]1CCOC1 228990749 344579009 /nfs/dbraw/zinc/57/90/09/344579009.db2.gz QNPRFPKQYJHWTN-DTWKUNHWSA-N 0 0 170.256 0.655 10 0 ACAERN Cn1nncc1[C@H](NN)C1CCC1 228991520 344579092 /nfs/dbraw/zinc/57/90/92/344579092.db2.gz RHUPNJMKWAJFDE-MRVPVSSYSA-N 0 0 181.243 0.120 10 0 ACAERN NN[C@@H](C1CCC1)[C@@H]1CCOC1 228990721 344579140 /nfs/dbraw/zinc/57/91/40/344579140.db2.gz QNPRFPKQYJHWTN-BDAKNGLRSA-N 0 0 170.256 0.655 10 0 ACAERN Cn1nncc1[C@@H](NN)C1CCC1 228991508 344579152 /nfs/dbraw/zinc/57/91/52/344579152.db2.gz RHUPNJMKWAJFDE-QMMMGPOBSA-N 0 0 181.243 0.120 10 0 ACAERN C[C@H](C[S@@](C)=O)Nc1ccncn1 229013632 344579276 /nfs/dbraw/zinc/57/92/76/344579276.db2.gz MDYWFSIDQQFUBQ-FUXBKTLASA-N 0 0 199.279 0.656 10 0 ACAERN CCc1noc([C@@H]2CSCN2)n1 229003735 344579484 /nfs/dbraw/zinc/57/94/84/344579484.db2.gz OXOBSYFOWHGVKE-YFKPBYRVSA-N 0 0 185.252 0.967 10 0 ACAERN CCc1noc([C@H]2CSCN2)n1 229003744 344579586 /nfs/dbraw/zinc/57/95/86/344579586.db2.gz OXOBSYFOWHGVKE-RXMQYKEDSA-N 0 0 185.252 0.967 10 0 ACAERN O=C1C[C@@H](n2cc[nH]c2=S)CN1 229005901 344579611 /nfs/dbraw/zinc/57/96/11/344579611.db2.gz CFXPPQJFMGYHHU-RXMQYKEDSA-N 0 0 183.236 0.233 10 0 ACAERN O=C1C[C@H](n2cc[nH]c2=S)CN1 229005915 344579629 /nfs/dbraw/zinc/57/96/29/344579629.db2.gz CFXPPQJFMGYHHU-YFKPBYRVSA-N 0 0 183.236 0.233 10 0 ACAERN C[C@@H](C[S@@](C)=O)Nc1ccncn1 229013623 344579636 /nfs/dbraw/zinc/57/96/36/344579636.db2.gz MDYWFSIDQQFUBQ-WPPNPWJKSA-N 0 0 199.279 0.656 10 0 ACAERN Cc1cn([C@@H]2CNC(=O)C2)c(=S)[nH]1 229022575 344579759 /nfs/dbraw/zinc/57/97/59/344579759.db2.gz AICLOXCSAVUZQA-LURJTMIESA-N 0 0 197.263 0.541 10 0 ACAERN Cc1c[nH]c(=S)n1[C@@H]1CNC(=O)C1 229022312 344579867 /nfs/dbraw/zinc/57/98/67/344579867.db2.gz GLAIEHIDHMZJBQ-LURJTMIESA-N 0 0 197.263 0.541 10 0 ACAERN C[C@@H](C[S@](C)=O)Nc1ccncn1 229013642 344579885 /nfs/dbraw/zinc/57/98/85/344579885.db2.gz MDYWFSIDQQFUBQ-CPFSXVBKSA-N 0 0 199.279 0.656 10 0 ACAERN Cc1c[nH]c(=S)n1[C@H]1CNC(=O)C1 229022321 344579999 /nfs/dbraw/zinc/57/99/99/344579999.db2.gz GLAIEHIDHMZJBQ-ZCFIWIBFSA-N 0 0 197.263 0.541 10 0 ACAERN Cc1cn([C@H]2CNC(=O)C2)c(=S)[nH]1 229022581 344580037 /nfs/dbraw/zinc/58/00/37/344580037.db2.gz AICLOXCSAVUZQA-ZCFIWIBFSA-N 0 0 197.263 0.541 10 0 ACAERN C[C@H](C[S@](C)=O)Nc1ccncn1 229013655 344580054 /nfs/dbraw/zinc/58/00/54/344580054.db2.gz MDYWFSIDQQFUBQ-UHLUBPPHSA-N 0 0 199.279 0.656 10 0 ACAERN CC(C)=CCn1c(=O)[nH][nH]c1=S 229024846 344580069 /nfs/dbraw/zinc/58/00/69/344580069.db2.gz BPVNSBUHDPCVAJ-UHFFFAOYSA-N 0 0 185.252 0.826 10 0 ACAERN CC(C)=CCN1CCNC1=O 229046011 344580402 /nfs/dbraw/zinc/58/04/02/344580402.db2.gz YQNCXRGBQUWIII-UHFFFAOYSA-N 0 0 154.213 0.978 10 0 ACAERN CC(C)(O)C(C)(C)n1cc[nH]c1=O 229055397 344580925 /nfs/dbraw/zinc/58/09/25/344580925.db2.gz JQJUVRCHGQSXNB-UHFFFAOYSA-N 0 0 184.239 0.682 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H]1CC[C@@H](C)C1 229064597 344580929 /nfs/dbraw/zinc/58/09/29/344580929.db2.gz RNBXUJHHNBEHPJ-VGMNWLOBSA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)(O)C(C)(C)N1CCNC1=O 229055790 344581059 /nfs/dbraw/zinc/58/10/59/344581059.db2.gz QIPZNUYFZKYZFO-UHFFFAOYSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H]1CC[C@@H](C)C1 229064621 344581095 /nfs/dbraw/zinc/58/10/95/344581095.db2.gz RNBXUJHHNBEHPJ-HRDYMLBCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCN([C@H]2CC[C@@H](C)C2)C1=O 229063373 344581107 /nfs/dbraw/zinc/58/11/07/344581107.db2.gz MHOYOGYSQCIEOY-VGMNWLOBSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCN([C@@H]2CC[C@@H](C)C2)C1=O 229063397 344581127 /nfs/dbraw/zinc/58/11/27/344581127.db2.gz MHOYOGYSQCIEOY-HRDYMLBCSA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)(O)C(C)(C)n1cn[nH]c1=O 229056594 344581142 /nfs/dbraw/zinc/58/11/42/344581142.db2.gz PCYMVHRGLREBBT-UHFFFAOYSA-N 0 0 185.227 0.077 10 0 ACAERN CC(C)=CCNC(=O)c1nonc1N 229054694 344581161 /nfs/dbraw/zinc/58/11/61/344581161.db2.gz DWSZNMVXFVOEJN-UHFFFAOYSA-N 0 0 196.210 0.348 10 0 ACAERN Cc1ncc(-n2cnc(N)n2)nc1C 229085799 344581484 /nfs/dbraw/zinc/58/14/84/344581484.db2.gz BMSXCDWFBFGDPM-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Cc1ncc(N2CC[C@@H](O)C2)nc1C 229083805 344581548 /nfs/dbraw/zinc/58/15/48/344581548.db2.gz KNCULNLWXCAJIT-SECBINFHSA-N 0 0 193.250 0.664 10 0 ACAERN NN[C@@H](C1CC1)[C@H]1CCCO1 229100335 344581918 /nfs/dbraw/zinc/58/19/18/344581918.db2.gz NJCREIXQLOFSHZ-SFYZADRCSA-N 0 0 156.229 0.407 10 0 ACAERN CSC(C)(C)CNC(N)=S 229093979 344581888 /nfs/dbraw/zinc/58/18/88/344581888.db2.gz ZMATYKUYKNQXTD-UHFFFAOYSA-N 0 0 178.326 0.961 10 0 ACAERN CO[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21 229102956 344581907 /nfs/dbraw/zinc/58/19/07/344581907.db2.gz BBTAYZSHOTTXQO-BIIVOSGPSA-N 0 0 184.239 0.052 10 0 ACAERN NN[C@@H](C1CC1)[C@@H]1CCCO1 229100314 344581913 /nfs/dbraw/zinc/58/19/13/344581913.db2.gz NJCREIXQLOFSHZ-YUMQZZPRSA-N 0 0 156.229 0.407 10 0 ACAERN CC(C)[C@@H](NN)[C@H]1CCCO1 229105144 344581923 /nfs/dbraw/zinc/58/19/23/344581923.db2.gz KIZYHDRYABXNEU-HTQZYQBOSA-N 0 0 158.245 0.653 10 0 ACAERN CCO[N-]C(=O)[C@@H]1[NH2+]C[C@H]2CCC[C@@H]21 229103064 344581992 /nfs/dbraw/zinc/58/19/92/344581992.db2.gz YUIXWKNPLXFTOH-HRDYMLBCSA-N 0 0 198.266 0.442 10 0 ACAERN CCO[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21 229103045 344582037 /nfs/dbraw/zinc/58/20/37/344582037.db2.gz YUIXWKNPLXFTOH-XHNCKOQMSA-N 0 0 198.266 0.442 10 0 ACAERN Cn1ccc([C@@H](NN)c2ccoc2)n1 229098494 344582045 /nfs/dbraw/zinc/58/20/45/344582045.db2.gz XSAGJKBYNPBKDU-VIFPVBQESA-N 0 0 192.222 0.566 10 0 ACAERN C[C@@H](NN)[C@@H]1CCCO1 229109822 344582428 /nfs/dbraw/zinc/58/24/28/344582428.db2.gz SAQXNUPXZSTIND-RITPCOANSA-N 0 0 130.191 0.017 10 0 ACAERN C[C@@H](NN)[C@H]1CCCO1 229109843 344582466 /nfs/dbraw/zinc/58/24/66/344582466.db2.gz 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/nfs/dbraw/zinc/58/35/77/344583577.db2.gz LZRNNGBPBYFOLK-ZETCQYMHSA-N 0 0 197.219 0.198 10 0 ACAERN C[C@H](NN)[C@@H]1CCCOC1 229141128 344583586 /nfs/dbraw/zinc/58/35/86/344583586.db2.gz WWTAYCGNXFTUDE-NKWVEPMBSA-N 0 0 144.218 0.265 10 0 ACAERN Cc1nc([C@@H](C)NN)cs1 229138830 344583607 /nfs/dbraw/zinc/58/36/07/344583607.db2.gz FTUMIGXICNRYKM-SCSAIBSYSA-N 0 0 157.242 0.976 10 0 ACAERN C[C@]1(c2cscn2)NC(=O)NC1=O 229138732 344583638 /nfs/dbraw/zinc/58/36/38/344583638.db2.gz URNXZYDAZNRSTE-SSDOTTSWSA-N 0 0 197.219 0.198 10 0 ACAERN O=C1C[C@@H](NCC(F)(F)F)CN1 229136125 344583730 /nfs/dbraw/zinc/58/37/30/344583730.db2.gz WSCNMSPRHQAKEA-SCSAIBSYSA-N 0 0 182.145 0.027 10 0 ACAERN C[C@H](NN)[C@H]1CCCOC1 229141147 344583734 /nfs/dbraw/zinc/58/37/34/344583734.db2.gz WWTAYCGNXFTUDE-BQBZGAKWSA-N 0 0 144.218 0.265 10 0 ACAERN O=C1C[C@H](NCC(F)(F)F)CN1 229136135 344583803 /nfs/dbraw/zinc/58/38/03/344583803.db2.gz WSCNMSPRHQAKEA-BYPYZUCNSA-N 0 0 182.145 0.027 10 0 ACAERN CSC(C)(C)CNC=O 229140086 344583825 /nfs/dbraw/zinc/58/38/25/344583825.db2.gz GZPZSIGJWOHKRM-UHFFFAOYSA-N 0 0 147.243 0.874 10 0 ACAERN C[C@@]1(c2cscn2)NC(=O)NC1=O 229138744 344583833 /nfs/dbraw/zinc/58/38/33/344583833.db2.gz URNXZYDAZNRSTE-ZETCQYMHSA-N 0 0 197.219 0.198 10 0 ACAERN C[C@]1(c2cncs2)NC(=O)NC1=O 229138758 344583839 /nfs/dbraw/zinc/58/38/39/344583839.db2.gz LZRNNGBPBYFOLK-SSDOTTSWSA-N 0 0 197.219 0.198 10 0 ACAERN NNc1ccc(-c2cncs2)nn1 229154207 344583924 /nfs/dbraw/zinc/58/39/24/344583924.db2.gz RRWMNTBYWPKNPB-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O=c1ccc(-c2cscn2)n[nH]1 229153956 344583941 /nfs/dbraw/zinc/58/39/41/344583941.db2.gz YUIMDTWANMQKPQ-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN Cc1nc(-c2cnnc(N)n2)cs1 229153546 344583953 /nfs/dbraw/zinc/58/39/53/344583953.db2.gz DIIJAZVVABZOCE-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Nc1nncc(-c2cscn2)n1 229153531 344583976 /nfs/dbraw/zinc/58/39/76/344583976.db2.gz VVBLTFNQYQATAK-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN O=c1ccc(-c2cncs2)n[nH]1 229153969 344584162 /nfs/dbraw/zinc/58/41/62/344584162.db2.gz MSEQLVBCHCSGRY-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN CSCC(=O)NCCCCCO 229150950 344584165 /nfs/dbraw/zinc/58/41/65/344584165.db2.gz KPGLCUJYIVPWLZ-UHFFFAOYSA-N 0 0 191.296 0.628 10 0 ACAERN Nc1nnnn1CCC1CCC1 229147439 344584252 /nfs/dbraw/zinc/58/42/52/344584252.db2.gz QINDKYLTDCWHOT-UHFFFAOYSA-N 0 0 167.216 0.446 10 0 ACAERN CC(C)(O)C(C)(C)NC#N 229167445 344584649 /nfs/dbraw/zinc/58/46/49/344584649.db2.gz ZBVKHHTZHIFNQE-UHFFFAOYSA-N 0 0 142.202 0.607 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@@H](O)c1cncnc1 229160011 344584664 /nfs/dbraw/zinc/58/46/64/344584664.db2.gz OHEQBPSZRYHWTK-SFGNSQDASA-N 0 0 194.234 0.935 10 0 ACAERN Cc1nc(C(=O)C=O)cs1 229169420 344584670 /nfs/dbraw/zinc/58/46/70/344584670.db2.gz XWAFHUDIGVTVLB-UHFFFAOYSA-N 0 0 155.178 0.833 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@@H](O)c1cncnc1 229159987 344584700 /nfs/dbraw/zinc/58/47/00/344584700.db2.gz OHEQBPSZRYHWTK-HGNGGELXSA-N 0 0 194.234 0.935 10 0 ACAERN COCC(=O)[C@H]1CCCCO1 229181842 344585116 /nfs/dbraw/zinc/58/51/16/344585116.db2.gz GIJAOKQVWQRHTI-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN COCC(=O)[C@@H]1OCC[C@@H]1C 229179473 344585141 /nfs/dbraw/zinc/58/51/41/344585141.db2.gz CCCGDOURXPMERJ-POYBYMJQSA-N 0 0 158.197 0.627 10 0 ACAERN COCC(=O)[C@@H]1CO[C@@H](C)C1 229179536 344585153 /nfs/dbraw/zinc/58/51/53/344585153.db2.gz ALXVSLMZCZIOLG-BQBZGAKWSA-N 0 0 158.197 0.627 10 0 ACAERN COCC(=O)[C@@H]1CC[C@H](C)O1 229182183 344585167 /nfs/dbraw/zinc/58/51/67/344585167.db2.gz FMYJRVQMICHJAI-XPUUQOCRSA-N 0 0 158.197 0.769 10 0 ACAERN N[C@]1(C(=O)[O-])CC[N@@H+](C2CCC2)C1 229191294 344585177 /nfs/dbraw/zinc/58/51/77/344585177.db2.gz HUZQSPBPOQSVAQ-SECBINFHSA-N 0 0 184.239 0.027 10 0 ACAERN COCC(=O)[C@H]1CO[C@H](C)C1 229179562 344585194 /nfs/dbraw/zinc/58/51/94/344585194.db2.gz ALXVSLMZCZIOLG-RNFRBKRXSA-N 0 0 158.197 0.627 10 0 ACAERN COCC(=O)[C@H]1CO[C@@H](C)C1 229179543 344585196 /nfs/dbraw/zinc/58/51/96/344585196.db2.gz 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/nfs/dbraw/zinc/58/52/61/344585261.db2.gz CCCGDOURXPMERJ-HTRCEHHLSA-N 0 0 158.197 0.627 10 0 ACAERN N[C@@]1(C(=O)[O-])CC[N@@H+](C2CCC2)C1 229191282 344585265 /nfs/dbraw/zinc/58/52/65/344585265.db2.gz HUZQSPBPOQSVAQ-VIFPVBQESA-N 0 0 184.239 0.027 10 0 ACAERN CN1C(=O)[C@@H]2[C@H]3CCC[C@@H]3CN2C1=O 229191696 344585277 /nfs/dbraw/zinc/58/52/77/344585277.db2.gz FIUJEFAIVMXWOO-CSMHCCOUSA-N 0 0 194.234 0.679 10 0 ACAERN COCC(=O)[C@H]1OCC[C@H]1C 229179503 344585282 /nfs/dbraw/zinc/58/52/82/344585282.db2.gz CCCGDOURXPMERJ-SVRRBLITSA-N 0 0 158.197 0.627 10 0 ACAERN CN1C(=O)[C@@H]2[C@@H]3CCC[C@@H]3CN2C1=O 229191682 344585286 /nfs/dbraw/zinc/58/52/86/344585286.db2.gz FIUJEFAIVMXWOO-PRJMDXOYSA-N 0 0 194.234 0.679 10 0 ACAERN COCC(=O)[C@H]1CC[C@@H](C)O1 229182172 344585300 /nfs/dbraw/zinc/58/53/00/344585300.db2.gz FMYJRVQMICHJAI-HTRCEHHLSA-N 0 0 158.197 0.769 10 0 ACAERN COCC(=O)[C@@H]1CCO[C@H]1C 229181733 344585315 /nfs/dbraw/zinc/58/53/15/344585315.db2.gz YKKWJFPWYKSFLE-NKWVEPMBSA-N 0 0 158.197 0.627 10 0 ACAERN COCC(=O)[C@H]1CCO[C@@H]1C 229181722 344585336 /nfs/dbraw/zinc/58/53/36/344585336.db2.gz YKKWJFPWYKSFLE-RQJHMYQMSA-N 0 0 158.197 0.627 10 0 ACAERN N[C@@]1(C(=O)[O-])CC[N@H+](CC2CCC2)C1 229186048 344585362 /nfs/dbraw/zinc/58/53/62/344585362.db2.gz IZICVKBMBNVIRB-JTQLQIEISA-N 0 0 198.266 0.274 10 0 ACAERN COCC(=O)[C@H]1OCC[C@@H]1C 229179482 344585385 /nfs/dbraw/zinc/58/53/85/344585385.db2.gz CCCGDOURXPMERJ-XPUUQOCRSA-N 0 0 158.197 0.627 10 0 ACAERN CC(C)=CCN1CC(=O)CC1=O 229201612 344585947 /nfs/dbraw/zinc/58/59/47/344585947.db2.gz YWRRVIFSQCBNCP-UHFFFAOYSA-N 0 0 167.208 0.754 10 0 ACAERN CC(C)=CCN1CCC(=O)C1=O 229201491 344585971 /nfs/dbraw/zinc/58/59/71/344585971.db2.gz FMERDVJZMCUCAE-UHFFFAOYSA-N 0 0 167.208 0.754 10 0 ACAERN NC(=S)NCC1CCSCC1 229223759 344586222 /nfs/dbraw/zinc/58/62/22/344586222.db2.gz YESCQISGIOWIQG-UHFFFAOYSA-N 0 0 190.337 0.963 10 0 ACAERN Cc1cccnc1N[C@@H]1CNC(=O)C1 229224975 344586264 /nfs/dbraw/zinc/58/62/64/344586264.db2.gz PARQAIRIPHVEOM-QMMMGPOBSA-N 0 0 191.234 0.690 10 0 ACAERN Cc1cccnc1N[C@H]1CNC(=O)C1 229224985 344586379 /nfs/dbraw/zinc/58/63/79/344586379.db2.gz PARQAIRIPHVEOM-MRVPVSSYSA-N 0 0 191.234 0.690 10 0 ACAERN Cc1csc(N[C@H]2CNC(=O)C2)n1 229229916 344586766 /nfs/dbraw/zinc/58/67/66/344586766.db2.gz XYYYVPGPBIJSOA-ZCFIWIBFSA-N 0 0 197.263 0.752 10 0 ACAERN Cc1csc(N[C@@H]2CNC(=O)C2)n1 229229902 344586859 /nfs/dbraw/zinc/58/68/59/344586859.db2.gz XYYYVPGPBIJSOA-LURJTMIESA-N 0 0 197.263 0.752 10 0 ACAERN C[S@@](=O)CCNc1nncs1 229238434 344587517 /nfs/dbraw/zinc/58/75/17/344587517.db2.gz WSDKHJJESXAJAO-LLVKDONJSA-N 0 0 191.281 0.329 10 0 ACAERN C[S@](=O)CCNc1nncs1 229238441 344587540 /nfs/dbraw/zinc/58/75/40/344587540.db2.gz WSDKHJJESXAJAO-NSHDSACASA-N 0 0 191.281 0.329 10 0 ACAERN Cc1cnnc(N[C@H]2CNC(=O)C2)c1 229238909 344587545 /nfs/dbraw/zinc/58/75/45/344587545.db2.gz WYCLGERNOGTENO-SSDOTTSWSA-N 0 0 192.222 0.085 10 0 ACAERN Cc1cnnc(N[C@@H]2CNC(=O)C2)c1 229238900 344587568 /nfs/dbraw/zinc/58/75/68/344587568.db2.gz WYCLGERNOGTENO-ZETCQYMHSA-N 0 0 192.222 0.085 10 0 ACAERN C[S@](=O)CCn1cc[nH]c1=S 229247518 344587870 /nfs/dbraw/zinc/58/78/70/344587870.db2.gz SMCAJTYVIABACZ-NSHDSACASA-N 0 0 190.293 0.550 10 0 ACAERN CO[C@@H]1[C@@H](O)C[C@@H]1OC(C)(C)C 229251600 344587945 /nfs/dbraw/zinc/58/79/45/344587945.db2.gz WMHLHIOAMWBYDE-BIIVOSGPSA-N 0 0 174.240 0.950 10 0 ACAERN C[S@@](=O)CCn1cc[nH]c1=S 229247508 344587977 /nfs/dbraw/zinc/58/79/77/344587977.db2.gz SMCAJTYVIABACZ-LLVKDONJSA-N 0 0 190.293 0.550 10 0 ACAERN CO[C@H]1[C@@H](OC(C)(C)C)C[C@H]1O 229251616 344588121 /nfs/dbraw/zinc/58/81/21/344588121.db2.gz WMHLHIOAMWBYDE-GJMOJQLCSA-N 0 0 174.240 0.950 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](NN)C1CC1 229261945 344588336 /nfs/dbraw/zinc/58/83/36/344588336.db2.gz KNKXNPBCUOICSI-DTLFHODZSA-N 0 0 140.230 0.884 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@@H](O)c1cnn(C)c1 229256203 344588394 /nfs/dbraw/zinc/58/83/94/344588394.db2.gz DKNDMYYMTVVADW-HGNGGELXSA-N 0 0 196.250 0.879 10 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344595923 /nfs/dbraw/zinc/59/59/23/344595923.db2.gz GNPCEMRVYCJABB-VHSXEESVSA-N 0 0 199.298 0.115 10 0 ACAERN C[C@@]1(Nc2ncc(N)cn2)CCOC1 229443315 344595936 /nfs/dbraw/zinc/59/59/36/344595936.db2.gz ZCZIHDRELGHWDG-SECBINFHSA-N 0 0 194.238 0.650 10 0 ACAERN CO[C@H](C)[C@]1(C)NC(=S)NC1=O 229441200 344595939 /nfs/dbraw/zinc/59/59/39/344595939.db2.gz MLRNVDJAYIDOGR-FBCQKBJTSA-N 0 0 188.252 0.196 10 0 ACAERN C[C@]1([NH2+]CCF)CCOC1 229450782 344595981 /nfs/dbraw/zinc/59/59/81/344595981.db2.gz RENOWMCPIVZESY-ZETCQYMHSA-N 0 0 147.193 0.725 10 0 ACAERN C[C@@]1(N2CCC(=O)C2)CCOC1 229466697 344596775 /nfs/dbraw/zinc/59/67/75/344596775.db2.gz BYQBESWNQOIFNZ-SECBINFHSA-N 0 0 169.224 0.440 10 0 ACAERN COC(C)(C)[C@H](C)NN 229464822 344596824 /nfs/dbraw/zinc/59/68/24/344596824.db2.gz CRXUWALMGQJJAG-YFKPBYRVSA-N 0 0 132.207 0.263 10 0 ACAERN COC(C)(C)[C@@H](C)NN 229464814 344596860 /nfs/dbraw/zinc/59/68/60/344596860.db2.gz CRXUWALMGQJJAG-RXMQYKEDSA-N 0 0 132.207 0.263 10 0 ACAERN C[C@]1(N2CCC(=O)CC2)CCOC1 229466711 344596898 /nfs/dbraw/zinc/59/68/98/344596898.db2.gz IOWPVCOHFVUCMG-JTQLQIEISA-N 0 0 183.251 0.830 10 0 ACAERN C[C@@]1(N2CCC(=O)CC2)CCOC1 229466720 344596998 /nfs/dbraw/zinc/59/69/98/344596998.db2.gz IOWPVCOHFVUCMG-SNVBAGLBSA-N 0 0 183.251 0.830 10 0 ACAERN CC(=O)CC(=O)N[C@@]1(C)CCOC1 229464967 344597019 /nfs/dbraw/zinc/59/70/19/344597019.db2.gz MEQDXUJRVPNNLY-VIFPVBQESA-N 0 0 185.223 0.261 10 0 ACAERN O=C(C1CC1)[C@@H](O)C1CC1 229479208 344597358 /nfs/dbraw/zinc/59/73/58/344597358.db2.gz VSQYWVREQZBQHK-ZETCQYMHSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@H](O)C(=O)c1ccoc1 229491122 344597747 /nfs/dbraw/zinc/59/77/47/344597747.db2.gz HWEXIQVRWUFULI-YFKPBYRVSA-N 0 0 140.138 0.843 10 0 ACAERN C[C@@H](O)C(=O)c1ccoc1 229491113 344598086 /nfs/dbraw/zinc/59/80/86/344598086.db2.gz HWEXIQVRWUFULI-RXMQYKEDSA-N 0 0 140.138 0.843 10 0 ACAERN C[C@H]1CN(C=O)CCC1=O 229499196 344598191 /nfs/dbraw/zinc/59/81/91/344598191.db2.gz DBDYQWZGVVYXQU-LURJTMIESA-N 0 0 141.170 0.054 10 0 ACAERN C[C@@H]1CN(C=O)CCC1=O 229499185 344598230 /nfs/dbraw/zinc/59/82/30/344598230.db2.gz DBDYQWZGVVYXQU-ZCFIWIBFSA-N 0 0 141.170 0.054 10 0 ACAERN C[C@]1(NC(=O)n2ccnc2)CCOC1 229493908 344598253 /nfs/dbraw/zinc/59/82/53/344598253.db2.gz QCBZXQAYYQTHRQ-VIFPVBQESA-N 0 0 195.222 0.620 10 0 ACAERN C[C@@]1(NC(=O)n2ccnc2)CCOC1 229493916 344598382 /nfs/dbraw/zinc/59/83/82/344598382.db2.gz QCBZXQAYYQTHRQ-SECBINFHSA-N 0 0 195.222 0.620 10 0 ACAERN C[C@H]1CN([C@@H]2CCOC2=O)CCC1=O 229509131 344598854 /nfs/dbraw/zinc/59/88/54/344598854.db2.gz RVCNNRHHWITJOY-JGVFFNPUSA-N 0 0 197.234 0.213 10 0 ACAERN C[C@]1(N2CCNC2=O)CCOC1 229506023 344598882 /nfs/dbraw/zinc/59/88/82/344598882.db2.gz OFYYDZHZVAKWAC-QMMMGPOBSA-N 0 0 170.212 0.191 10 0 ACAERN C[C@@]1(N2CCNC2=O)CCOC1 229506033 344598896 /nfs/dbraw/zinc/59/88/96/344598896.db2.gz OFYYDZHZVAKWAC-MRVPVSSYSA-N 0 0 170.212 0.191 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CCC(=O)[C@@H](C)C1 229505413 344598905 /nfs/dbraw/zinc/59/89/05/344598905.db2.gz IFMYSERUSJBBAW-JGVFFNPUSA-N 0 0 199.250 0.761 10 0 ACAERN C[C@@H]1CN(CCF)CCC1=O 229506035 344598924 /nfs/dbraw/zinc/59/89/24/344598924.db2.gz WXULGMCRSIPOGW-SSDOTTSWSA-N 0 0 159.204 0.867 10 0 ACAERN CNC(=O)N1CCC(=O)[C@@H](C)C1 229501784 344599014 /nfs/dbraw/zinc/59/90/14/344599014.db2.gz HZTSQJPVYUCUSB-LURJTMIESA-N 0 0 170.212 0.237 10 0 ACAERN CNC(=O)[C@H](C)N1CCC(=O)[C@@H](C)C1 229512088 344599354 /nfs/dbraw/zinc/59/93/54/344599354.db2.gz YCSGGWFHPMSJPW-YUMQZZPRSA-N 0 0 198.266 0.032 10 0 ACAERN CNC(=O)[C@@H](C)N1CCC(=O)[C@@H](C)C1 229512077 344599376 /nfs/dbraw/zinc/59/93/76/344599376.db2.gz YCSGGWFHPMSJPW-JGVFFNPUSA-N 0 0 198.266 0.032 10 0 ACAERN COC(=O)CCN1CCC(=O)[C@H](C)C1 229511578 344599592 /nfs/dbraw/zinc/59/95/92/344599592.db2.gz NWVWMAKOXQZXJH-MRVPVSSYSA-N 0 0 199.250 0.460 10 0 ACAERN COC(=O)CCN1CCC(=O)[C@@H](C)C1 229511567 344599709 /nfs/dbraw/zinc/59/97/09/344599709.db2.gz NWVWMAKOXQZXJH-QMMMGPOBSA-N 0 0 199.250 0.460 10 0 ACAERN CCC1(NC(=S)NN)CCC1 229513990 344600036 /nfs/dbraw/zinc/60/00/36/344600036.db2.gz JRUFUQVJALLFSF-UHFFFAOYSA-N 0 0 173.285 0.657 10 0 ACAERN COCC(=O)Nc1cc(N)cc(F)c1 229532101 344600648 /nfs/dbraw/zinc/60/06/48/344600648.db2.gz ZRAGIZASESNQJD-UHFFFAOYSA-N 0 0 198.197 0.993 10 0 ACAERN Nc1cc(Cl)nc(NCCO)c1 229524545 344600699 /nfs/dbraw/zinc/60/06/99/344600699.db2.gz GZYULUDXHHZGPA-UHFFFAOYSA-N 0 0 187.630 0.721 10 0 ACAERN Cc1cc(N2CC(C(=O)[O-])C2)cc[nH+]1 229524174 344600702 /nfs/dbraw/zinc/60/07/02/344600702.db2.gz JXRDCYDKYNIOFC-UHFFFAOYSA-N 0 0 192.218 0.911 10 0 ACAERN C[C@H]1C[N@H+]([C@@H](C)CC(=O)[O-])CCC1=O 229539097 344601445 /nfs/dbraw/zinc/60/14/45/344601445.db2.gz PKKZCBYYYALLJL-YUMQZZPRSA-N 0 0 199.250 0.761 10 0 ACAERN C[C@@H]1CN(CC(=O)C2CC2)CCC1=O 229540537 344601497 /nfs/dbraw/zinc/60/14/97/344601497.db2.gz OJRVDDBDCKQUOA-MRVPVSSYSA-N 0 0 195.262 0.876 10 0 ACAERN C[C@H]1C[N@H+](C[C@@H](C)C(=O)[O-])CCC1=O 229540021 344601608 /nfs/dbraw/zinc/60/16/08/344601608.db2.gz PVOLWODUXAYMPV-JGVFFNPUSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@H]1C[N@H+]([C@H](C)CC(=O)[O-])CCC1=O 229539107 344601745 /nfs/dbraw/zinc/60/17/45/344601745.db2.gz PKKZCBYYYALLJL-JGVFFNPUSA-N 0 0 199.250 0.761 10 0 ACAERN CC(=O)CN1CCC(=O)[C@H](C)C1 229540712 344601771 /nfs/dbraw/zinc/60/17/71/344601771.db2.gz CFKXYEXSCMNNQS-SSDOTTSWSA-N 0 0 169.224 0.486 10 0 ACAERN CC(=O)[C@@H](C)N1CCC(=O)[C@@H](C)C1 229541098 344601829 /nfs/dbraw/zinc/60/18/29/344601829.db2.gz QYHBFPPGMOEGCT-JGVFFNPUSA-N 0 0 183.251 0.875 10 0 ACAERN NC(=O)Nc1cc(N)cc(F)c1 229540725 344601842 /nfs/dbraw/zinc/60/18/42/344601842.db2.gz TWLXDCPZWRESTP-UHFFFAOYSA-N 0 0 169.159 0.899 10 0 ACAERN CC(=O)CN1CCC(=O)[C@@H](C)C1 229540722 344601845 /nfs/dbraw/zinc/60/18/45/344601845.db2.gz CFKXYEXSCMNNQS-ZETCQYMHSA-N 0 0 169.224 0.486 10 0 ACAERN CC(=O)[C@H](C)N1CCC(=O)[C@@H](C)C1 229541112 344601851 /nfs/dbraw/zinc/60/18/51/344601851.db2.gz QYHBFPPGMOEGCT-YUMQZZPRSA-N 0 0 183.251 0.875 10 0 ACAERN C[C@H]1CN(CC(=O)C2CC2)CCC1=O 229540546 344601866 /nfs/dbraw/zinc/60/18/66/344601866.db2.gz OJRVDDBDCKQUOA-QMMMGPOBSA-N 0 0 195.262 0.876 10 0 ACAERN C[C@@H](C[N@@H+]1CCC(=O)[C@@H](C)C1)C(=O)[O-] 229540012 344601886 /nfs/dbraw/zinc/60/18/86/344601886.db2.gz PVOLWODUXAYMPV-YUMQZZPRSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@H](NN)[C@@H]1CSCCS1 229550353 344602246 /nfs/dbraw/zinc/60/22/46/344602246.db2.gz MRKPYBCSOCMJCU-WDSKDSINSA-N 0 0 178.326 0.687 10 0 ACAERN C[C@H](NN)[C@H]1CSCCS1 229550363 344602304 /nfs/dbraw/zinc/60/23/04/344602304.db2.gz MRKPYBCSOCMJCU-NTSWFWBYSA-N 0 0 178.326 0.687 10 0 ACAERN C[C@@H](NN)[C@H]1CSCCS1 229550358 344602331 /nfs/dbraw/zinc/60/23/31/344602331.db2.gz MRKPYBCSOCMJCU-PHDIDXHHSA-N 0 0 178.326 0.687 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@@H]1CO 229554549 344602643 /nfs/dbraw/zinc/60/26/43/344602643.db2.gz FZPMSMVMUDZKKZ-HTQZYQBOSA-N 0 0 157.213 0.284 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@H]1CO 229554569 344602653 /nfs/dbraw/zinc/60/26/53/344602653.db2.gz FZPMSMVMUDZKKZ-JGVFFNPUSA-N 0 0 157.213 0.284 10 0 ACAERN CC(=O)N[C@H]1CCC[C@@H]1CO 229554561 344602757 /nfs/dbraw/zinc/60/27/57/344602757.db2.gz FZPMSMVMUDZKKZ-SFYZADRCSA-N 0 0 157.213 0.284 10 0 ACAERN CC(=O)N[C@H]1CCC[C@H]1CO 229554580 344602911 /nfs/dbraw/zinc/60/29/11/344602911.db2.gz FZPMSMVMUDZKKZ-YUMQZZPRSA-N 0 0 157.213 0.284 10 0 ACAERN CCC1(N2CCNCC2=O)CCC1 229559279 344603171 /nfs/dbraw/zinc/60/31/71/344603171.db2.gz YEXCNYSINRWBRR-UHFFFAOYSA-N 0 0 182.267 0.751 10 0 ACAERN Nc1cc(F)cc(-n2cnnn2)c1 229560389 344603762 /nfs/dbraw/zinc/60/37/62/344603762.db2.gz FFIWPGQFTRWSMJ-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN Nc1c[nH]nc1NC(=O)C(F)(F)F 229559566 344603811 /nfs/dbraw/zinc/60/38/11/344603811.db2.gz SXCZKLYIQRGMIX-UHFFFAOYSA-N 0 0 194.116 0.493 10 0 ACAERN Nc1cc(F)cc(N2CCNC2=O)c1 229560915 344603841 /nfs/dbraw/zinc/60/38/41/344603841.db2.gz VRYPHRPYDOXUDZ-UHFFFAOYSA-N 0 0 195.197 0.938 10 0 ACAERN CCC1(n2nnnc2N)CCC1 229570886 344605961 /nfs/dbraw/zinc/60/59/61/344605961.db2.gz ZBIGOBQFHJEOCE-UHFFFAOYSA-N 0 0 167.216 0.545 10 0 ACAERN CCC1(N2CC(=O)NC2=O)CCC1 229570893 344606015 /nfs/dbraw/zinc/60/60/15/344606015.db2.gz JHKFZXCSJKXEDL-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN CC[C@@H](O)c1cn(C)nn1 229571951 344606073 /nfs/dbraw/zinc/60/60/73/344606073.db2.gz XGNSWBMCORMBPV-ZCFIWIBFSA-N 0 0 141.174 0.259 10 0 ACAERN C[C@@H](NN)[C@]1(C)CCCO1 229581945 344606462 /nfs/dbraw/zinc/60/64/62/344606462.db2.gz GJBWUDACAYBLCA-RQJHMYQMSA-N 0 0 144.218 0.407 10 0 ACAERN C[C@H](NN)[C@@]1(C)CCCO1 229581939 344606636 /nfs/dbraw/zinc/60/66/36/344606636.db2.gz GJBWUDACAYBLCA-NKWVEPMBSA-N 0 0 144.218 0.407 10 0 ACAERN C[C@H](NN)[C@]1(C)CCCO1 229581951 344606656 /nfs/dbraw/zinc/60/66/56/344606656.db2.gz GJBWUDACAYBLCA-BQBZGAKWSA-N 0 0 144.218 0.407 10 0 ACAERN C[C@@H](NN)[C@@]1(C)CCCO1 229581932 344606744 /nfs/dbraw/zinc/60/67/44/344606744.db2.gz GJBWUDACAYBLCA-RNFRBKRXSA-N 0 0 144.218 0.407 10 0 ACAERN Cn1nncc1CNc1cn[nH]c1 229601991 344606881 /nfs/dbraw/zinc/60/68/81/344606881.db2.gz SAMNWQDIMOPZEB-UHFFFAOYSA-N 0 0 178.199 0.150 10 0 ACAERN NN[C@H](c1ncc[nH]1)c1ccco1 229602246 344607092 /nfs/dbraw/zinc/60/70/92/344607092.db2.gz MLLZPUGQZDVYSM-ZETCQYMHSA-N 0 0 178.195 0.555 10 0 ACAERN N#CNC[C@@H]1CSCCS1 229604180 344607306 /nfs/dbraw/zinc/60/73/06/344607306.db2.gz MVCJXFKYFZEFAS-ZCFIWIBFSA-N 0 0 174.294 0.906 10 0 ACAERN NN[C@@H](c1ncc[nH]1)C1CCC1 229608684 344607338 /nfs/dbraw/zinc/60/73/38/344607338.db2.gz LZERETYCPWRAHT-SSDOTTSWSA-N 0 0 166.228 0.714 10 0 ACAERN C[C@H](NO)[C@H]1CCOC1 229642346 344607997 /nfs/dbraw/zinc/60/79/97/344607997.db2.gz LPYYTWYVEHMACA-WDSKDSINSA-N 0 0 131.175 0.390 10 0 ACAERN O[C@]1(CNc2cccnn2)CCOC1 229627110 344608106 /nfs/dbraw/zinc/60/81/06/344608106.db2.gz MJVHPIDFJGSHJH-VIFPVBQESA-N 0 0 195.222 0.040 10 0 ACAERN O[C@@]1(CNc2cccnn2)CCOC1 229627099 344608150 /nfs/dbraw/zinc/60/81/50/344608150.db2.gz MJVHPIDFJGSHJH-SECBINFHSA-N 0 0 195.222 0.040 10 0 ACAERN C[C@@H](NO)[C@@H]1CCOC1 229642325 344608220 /nfs/dbraw/zinc/60/82/20/344608220.db2.gz LPYYTWYVEHMACA-PHDIDXHHSA-N 0 0 131.175 0.390 10 0 ACAERN CNS(=O)(=O)c1cnc(C)s1 229627550 344608250 /nfs/dbraw/zinc/60/82/50/344608250.db2.gz AKNATDOSFJGEQI-UHFFFAOYSA-N 0 0 192.265 0.360 10 0 ACAERN C[C@H](NO)[C@@H]1CCOC1 229642332 344608309 /nfs/dbraw/zinc/60/83/09/344608309.db2.gz LPYYTWYVEHMACA-NTSWFWBYSA-N 0 0 131.175 0.390 10 0 ACAERN CON[C@@H](C)[C@@H]1CCOC1 229642404 344608347 /nfs/dbraw/zinc/60/83/47/344608347.db2.gz PUABGIDCDKSORK-NKWVEPMBSA-N 0 0 145.202 0.562 10 0 ACAERN C[C@@H](NO)[C@H]1CCOC1 229642339 344608365 /nfs/dbraw/zinc/60/83/65/344608365.db2.gz LPYYTWYVEHMACA-RITPCOANSA-N 0 0 131.175 0.390 10 0 ACAERN CON[C@H](C)[C@@H]1CCOC1 229642410 344608382 /nfs/dbraw/zinc/60/83/82/344608382.db2.gz PUABGIDCDKSORK-RNFRBKRXSA-N 0 0 145.202 0.562 10 0 ACAERN C[C@@H](NN(C)C)[C@H]1CCOC1 229643100 344608516 /nfs/dbraw/zinc/60/85/16/344608516.db2.gz GPYZOVHWVYEWQI-SFYZADRCSA-N 0 0 158.245 0.478 10 0 ACAERN C[C@H](NN(C)C)[C@H]1CCOC1 229643106 344608522 /nfs/dbraw/zinc/60/85/22/344608522.db2.gz GPYZOVHWVYEWQI-YUMQZZPRSA-N 0 0 158.245 0.478 10 0 ACAERN O=CNC[C@@H]1CSCCS1 229649949 344608573 /nfs/dbraw/zinc/60/85/73/344608573.db2.gz UHZQYGUJWMHKOC-ZCFIWIBFSA-N 0 0 177.294 0.581 10 0 ACAERN C[C@@H](NN(C)C)[C@@H]1CCOC1 229643084 344608608 /nfs/dbraw/zinc/60/86/08/344608608.db2.gz GPYZOVHWVYEWQI-HTQZYQBOSA-N 0 0 158.245 0.478 10 0 ACAERN C[C@H](NN(C)C)[C@@H]1CCOC1 229643092 344608693 /nfs/dbraw/zinc/60/86/93/344608693.db2.gz GPYZOVHWVYEWQI-JGVFFNPUSA-N 0 0 158.245 0.478 10 0 ACAERN CON[C@@H](C)[C@H]1CCOC1 229642418 344608703 /nfs/dbraw/zinc/60/87/03/344608703.db2.gz PUABGIDCDKSORK-BQBZGAKWSA-N 0 0 145.202 0.562 10 0 ACAERN CON[C@H](C)[C@H]1CCOC1 229642421 344608727 /nfs/dbraw/zinc/60/87/27/344608727.db2.gz PUABGIDCDKSORK-RQJHMYQMSA-N 0 0 145.202 0.562 10 0 ACAERN O=CNC[C@H]1CSCCS1 229649957 344608739 /nfs/dbraw/zinc/60/87/39/344608739.db2.gz UHZQYGUJWMHKOC-LURJTMIESA-N 0 0 177.294 0.581 10 0 ACAERN CCn1cc(N)c([C@H]2CCOC2)n1 229654158 344609055 /nfs/dbraw/zinc/60/90/55/344609055.db2.gz PBEYSADACYYTAV-ZETCQYMHSA-N 0 0 181.239 0.989 10 0 ACAERN C[C@@]1([C@H]2CCOC2)CC(=O)NC1=O 229660383 344609111 /nfs/dbraw/zinc/60/91/11/344609111.db2.gz HOJNZMIDTWYTIM-RCOVLWMOSA-N 0 0 183.207 0.076 10 0 ACAERN O=Cc1c[nH]nc1[C@H]1CCOC1 229652242 344609168 /nfs/dbraw/zinc/60/91/68/344609168.db2.gz ZUJCBMUFGSKPHA-LURJTMIESA-N 0 0 166.180 0.726 10 0 ACAERN C[C@]1([C@@H]2CCOC2)CC(=O)NC1=O 229660358 344609190 /nfs/dbraw/zinc/60/91/90/344609190.db2.gz HOJNZMIDTWYTIM-HZGVNTEJSA-N 0 0 183.207 0.076 10 0 ACAERN CCn1cc(N)c([C@@H]2CCOC2)n1 229654151 344609203 /nfs/dbraw/zinc/60/92/03/344609203.db2.gz PBEYSADACYYTAV-SSDOTTSWSA-N 0 0 181.239 0.989 10 0 ACAERN O=Cc1c[nH]nc1[C@@H]1CCOC1 229652231 344609220 /nfs/dbraw/zinc/60/92/20/344609220.db2.gz ZUJCBMUFGSKPHA-ZCFIWIBFSA-N 0 0 166.180 0.726 10 0 ACAERN C[C@@]1([C@@H]2CCOC2)CC(=O)NC1=O 229660365 344609254 /nfs/dbraw/zinc/60/92/54/344609254.db2.gz HOJNZMIDTWYTIM-MUWHJKNJSA-N 0 0 183.207 0.076 10 0 ACAERN Cn1cc(N)c([C@@H]2CCOC2)n1 229654118 344609290 /nfs/dbraw/zinc/60/92/90/344609290.db2.gz IQPKVCLLNXBPEN-ZCFIWIBFSA-N 0 0 167.212 0.506 10 0 ACAERN Cn1cc(N)c([C@H]2CCOC2)n1 229654123 344609311 /nfs/dbraw/zinc/60/93/11/344609311.db2.gz IQPKVCLLNXBPEN-LURJTMIESA-N 0 0 167.212 0.506 10 0 ACAERN Nc1c[nH]nc1[C@H]1CCOC1 229665019 344609636 /nfs/dbraw/zinc/60/96/36/344609636.db2.gz VXWKLDAARNGRAJ-YFKPBYRVSA-N 0 0 153.185 0.496 10 0 ACAERN Nc1c[nH]nc1[C@@H]1CCOC1 229665012 344609651 /nfs/dbraw/zinc/60/96/51/344609651.db2.gz VXWKLDAARNGRAJ-RXMQYKEDSA-N 0 0 153.185 0.496 10 0 ACAERN O=c1ccc([C@@H]2CCOC2)n[nH]1 229662956 344609690 /nfs/dbraw/zinc/60/96/90/344609690.db2.gz PWGGQTFJHPMMIG-ZCFIWIBFSA-N 0 0 166.180 0.274 10 0 ACAERN Nc1nccc([C@H]2CCOC2)n1 229666374 344610051 /nfs/dbraw/zinc/61/00/51/344610051.db2.gz MVMFODZJKRSFFC-LURJTMIESA-N 0 0 165.196 0.563 10 0 ACAERN Cc1cc([C@@H]2CCOC2)nc(N)n1 229666381 344610080 /nfs/dbraw/zinc/61/00/80/344610080.db2.gz LXTLNYCKGJSLPU-SSDOTTSWSA-N 0 0 179.223 0.871 10 0 ACAERN NC(=O)NC1(C(F)(F)F)CC1 229671134 344610498 /nfs/dbraw/zinc/61/04/98/344610498.db2.gz ADUDZGIKWQIJPL-UHFFFAOYSA-N 0 0 168.118 0.750 10 0 ACAERN C[C@@H](NN)[C@@H]1CCCS1 229669657 344610518 /nfs/dbraw/zinc/61/05/18/344610518.db2.gz IXCUNROJXVCLID-RITPCOANSA-N 0 0 146.259 0.734 10 0 ACAERN O=c1cc([C@H]2CCOC2)[nH]c(=S)[nH]1 229673500 344610844 /nfs/dbraw/zinc/61/08/44/344610844.db2.gz DZFYIOPQPCARTM-YFKPBYRVSA-N 0 0 198.247 0.563 10 0 ACAERN C[C@]1([C@@H]2CCOC2)COC(=O)N1 229673266 344610880 /nfs/dbraw/zinc/61/08/80/344610880.db2.gz GHKVJKBXDWMWTJ-HTRCEHHLSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@@]1([C@@H]2CCOC2)COC(=O)N1 229673274 344610920 /nfs/dbraw/zinc/61/09/20/344610920.db2.gz GHKVJKBXDWMWTJ-SVRRBLITSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@]1([C@H]2CCOC2)COC(=O)N1 229673279 344610923 /nfs/dbraw/zinc/61/09/23/344610923.db2.gz GHKVJKBXDWMWTJ-POYBYMJQSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@@H]1NC(=O)C[C@]1(C)[C@@H]1CCOC1 229676564 344610927 /nfs/dbraw/zinc/61/09/27/344610927.db2.gz ZPBDCVARWKUPRE-XKSSXDPKSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@]1([C@@H]2CCOC2)CNC(=O)C1 229676486 344610938 /nfs/dbraw/zinc/61/09/38/344610938.db2.gz RFLZZVUQJMPTSF-VXNVDRBHSA-N 0 0 169.224 0.549 10 0 ACAERN C[C@@H]1NC(=O)C[C@@]1(C)[C@@H]1CCOC1 229676550 344610941 /nfs/dbraw/zinc/61/09/41/344610941.db2.gz ZPBDCVARWKUPRE-QXFUBDJGSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@]1([C@@H]2CCOC2)CNC(=O)O1 229673351 344610945 /nfs/dbraw/zinc/61/09/45/344610945.db2.gz VOGLPMFSGUUEDP-HTRCEHHLSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@@]1([C@H]2CCOC2)CNC(=O)C1 229676507 344610969 /nfs/dbraw/zinc/61/09/69/344610969.db2.gz RFLZZVUQJMPTSF-CBAPKCEASA-N 0 0 169.224 0.549 10 0 ACAERN C[C@@]1([C@H]2CCOC2)CNC(=O)O1 229673372 344610986 /nfs/dbraw/zinc/61/09/86/344610986.db2.gz VOGLPMFSGUUEDP-XPUUQOCRSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@]1([C@H]2CCOC2)COC(N)=N1 229673191 344610988 /nfs/dbraw/zinc/61/09/88/344610988.db2.gz ONROCGOSHSTHKJ-POYBYMJQSA-N 0 0 170.212 0.127 10 0 ACAERN C[C@]1([C@@H]2CCOC2)COC(N)=N1 229673176 344610992 /nfs/dbraw/zinc/61/09/92/344610992.db2.gz ONROCGOSHSTHKJ-HTRCEHHLSA-N 0 0 170.212 0.127 10 0 ACAERN C[C@@]1([C@H]2CCOC2)COC(=O)N1 229673285 344610998 /nfs/dbraw/zinc/61/09/98/344610998.db2.gz GHKVJKBXDWMWTJ-XPUUQOCRSA-N 0 0 171.196 0.521 10 0 ACAERN O=c1cc([C@@H]2CCOC2)[nH]c(=S)[nH]1 229673495 344611001 /nfs/dbraw/zinc/61/10/01/344611001.db2.gz DZFYIOPQPCARTM-RXMQYKEDSA-N 0 0 198.247 0.563 10 0 ACAERN C[C@@]1([C@H]2CCOC2)COC(N)=N1 229673200 344611006 /nfs/dbraw/zinc/61/10/06/344611006.db2.gz ONROCGOSHSTHKJ-XPUUQOCRSA-N 0 0 170.212 0.127 10 0 ACAERN OCc1cc([C@@H]2CCOC2)n[nH]1 229673406 344611017 /nfs/dbraw/zinc/61/10/17/344611017.db2.gz YCDLOWDLNKAASD-ZCFIWIBFSA-N 0 0 168.196 0.406 10 0 ACAERN C[C@]1([C@H]2CCOC2)CNC(=O)C1 229676501 344611037 /nfs/dbraw/zinc/61/10/37/344611037.db2.gz RFLZZVUQJMPTSF-IONNQARKSA-N 0 0 169.224 0.549 10 0 ACAERN C[C@@]1([C@@H]2CCOC2)CNC(=O)C1 229676494 344611039 /nfs/dbraw/zinc/61/10/39/344611039.db2.gz RFLZZVUQJMPTSF-APPZFPTMSA-N 0 0 169.224 0.549 10 0 ACAERN C[C@@]1([C@@H]2CCOC2)CNC(=O)O1 229673359 344611041 /nfs/dbraw/zinc/61/10/41/344611041.db2.gz VOGLPMFSGUUEDP-SVRRBLITSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@@]1([C@@H]2CCOC2)COC(N)=N1 229673185 344611050 /nfs/dbraw/zinc/61/10/50/344611050.db2.gz ONROCGOSHSTHKJ-SVRRBLITSA-N 0 0 170.212 0.127 10 0 ACAERN OCc1cc([C@H]2CCOC2)n[nH]1 229673414 344611074 /nfs/dbraw/zinc/61/10/74/344611074.db2.gz YCDLOWDLNKAASD-LURJTMIESA-N 0 0 168.196 0.406 10 0 ACAERN C[C@]1([C@H]2CCOC2)CNC(=O)O1 229673364 344611077 /nfs/dbraw/zinc/61/10/77/344611077.db2.gz VOGLPMFSGUUEDP-POYBYMJQSA-N 0 0 171.196 0.521 10 0 ACAERN C[C@H](NN)[C@@]1(C)CCCCO1 229688005 344611731 /nfs/dbraw/zinc/61/17/31/344611731.db2.gz WADGPBXWRSQFMF-JGVFFNPUSA-N 0 0 158.245 0.797 10 0 ACAERN Nc1cnccc1N1CCC1=O 229684206 344611859 /nfs/dbraw/zinc/61/18/59/344611859.db2.gz GXXJFFBFCPSNOL-UHFFFAOYSA-N 0 0 163.180 0.401 10 0 ACAERN C[C@@H](NN)[C@]1(C)CCCCO1 229688013 344611896 /nfs/dbraw/zinc/61/18/96/344611896.db2.gz WADGPBXWRSQFMF-SFYZADRCSA-N 0 0 158.245 0.797 10 0 ACAERN C[C@H](NN)[C@]1(C)CCCCO1 229688021 344611933 /nfs/dbraw/zinc/61/19/33/344611933.db2.gz WADGPBXWRSQFMF-YUMQZZPRSA-N 0 0 158.245 0.797 10 0 ACAERN C[C@@H](NN)[C@@]1(C)CCCCO1 229687999 344611937 /nfs/dbraw/zinc/61/19/37/344611937.db2.gz WADGPBXWRSQFMF-HTQZYQBOSA-N 0 0 158.245 0.797 10 0 ACAERN C[C@@](O)(c1cncnc1)[C@@H]1CCOC1 229703432 344612155 /nfs/dbraw/zinc/61/21/55/344612155.db2.gz UTYOGTHPJDHNFE-SCZZXKLOSA-N 0 0 194.234 0.721 10 0 ACAERN C[C@@]1(CC2CCC2)NC(=O)NC1=O 229704017 344612185 /nfs/dbraw/zinc/61/21/85/344612185.db2.gz KOHAELNGOKIRLS-VIFPVBQESA-N 0 0 182.223 0.775 10 0 ACAERN CC[C@@H]1CCC[C@@]1(O)C(N)=O 229705822 344612244 /nfs/dbraw/zinc/61/22/44/344612244.db2.gz ZHMHQABLLKCPFY-SVRRBLITSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@]1(CC2CC2)NC(=O)NC1=O 229704044 344612323 /nfs/dbraw/zinc/61/23/23/344612323.db2.gz ICBWWIXTYSFRJG-MRVPVSSYSA-N 0 0 168.196 0.385 10 0 ACAERN CC[C@@H]1CCC[C@]1(O)CO 229710784 344612561 /nfs/dbraw/zinc/61/25/61/344612561.db2.gz VQMIGTAUTDYANP-SFYZADRCSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@@H](NC#N)c1cn[nH]c1 229718534 344612576 /nfs/dbraw/zinc/61/25/76/344612576.db2.gz NORGTHJJYSJFMN-RXMQYKEDSA-N 0 0 136.158 0.541 10 0 ACAERN CC[C@H]1CCC[C@]12OC(N)=NC2=O 229711188 344612593 /nfs/dbraw/zinc/61/25/93/344612593.db2.gz DXPLFVXGHZKYOQ-RCOVLWMOSA-N 0 0 182.223 0.807 10 0 ACAERN CC[C@H]1CCC[C@@]12OC(N)=NC2=O 229711177 344612617 /nfs/dbraw/zinc/61/26/17/344612617.db2.gz DXPLFVXGHZKYOQ-IMTBSYHQSA-N 0 0 182.223 0.807 10 0 ACAERN CC[C@H]1CCC[C@@]12NC(=N)NC2=O 229710915 344612671 /nfs/dbraw/zinc/61/26/71/344612671.db2.gz BRDKRGRCLZDJLY-IMTBSYHQSA-N 0 0 181.239 0.380 10 0 ACAERN CC[C@@H]1CCC[C@]12NC(=N)NC2=O 229710922 344612689 /nfs/dbraw/zinc/61/26/89/344612689.db2.gz BRDKRGRCLZDJLY-MUWHJKNJSA-N 0 0 181.239 0.380 10 0 ACAERN CC[C@@H]1CCC[C@@]12OC(N)=NC2=O 229711170 344612738 /nfs/dbraw/zinc/61/27/38/344612738.db2.gz DXPLFVXGHZKYOQ-HZGVNTEJSA-N 0 0 182.223 0.807 10 0 ACAERN CC[C@@H]1CCC[C@]12OC(N)=NC2=O 229711183 344612743 /nfs/dbraw/zinc/61/27/43/344612743.db2.gz DXPLFVXGHZKYOQ-MUWHJKNJSA-N 0 0 182.223 0.807 10 0 ACAERN CC[C@H]1CCC[C@]1(O)CO 229710792 344612768 /nfs/dbraw/zinc/61/27/68/344612768.db2.gz VQMIGTAUTDYANP-YUMQZZPRSA-N 0 0 144.214 0.920 10 0 ACAERN CC[C@@H]1CCC[C@@]12NC(=N)NC2=O 229710907 344612772 /nfs/dbraw/zinc/61/27/72/344612772.db2.gz BRDKRGRCLZDJLY-HZGVNTEJSA-N 0 0 181.239 0.380 10 0 ACAERN CC[C@@H]1CCC[C@]12N=C(NC)NC2=O 229710955 344612782 /nfs/dbraw/zinc/61/27/82/344612782.db2.gz XRVAAAYAFDDOLE-XCBNKYQSSA-N 0 0 195.266 0.641 10 0 ACAERN CC[C@H]1CCC[C@]12NC(=N)NC2=O 229710928 344612799 /nfs/dbraw/zinc/61/27/99/344612799.db2.gz BRDKRGRCLZDJLY-RCOVLWMOSA-N 0 0 181.239 0.380 10 0 ACAERN CNC(=O)CNc1ccnc(Cl)c1 229715966 344612804 /nfs/dbraw/zinc/61/28/04/344612804.db2.gz HDXUMOSZYYJLAR-UHFFFAOYSA-N 0 0 199.641 0.893 10 0 ACAERN CC[C@@H]1CCC[C@@]12N=C(NC)NC2=O 229710939 344612823 /nfs/dbraw/zinc/61/28/23/344612823.db2.gz XRVAAAYAFDDOLE-GMSGAONNSA-N 0 0 195.266 0.641 10 0 ACAERN CC[C@@H]1CCC[C@@]1(O)CO 229709980 344612840 /nfs/dbraw/zinc/61/28/40/344612840.db2.gz VQMIGTAUTDYANP-HTQZYQBOSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@H](NC#N)c1cn[nH]c1 229718542 344612909 /nfs/dbraw/zinc/61/29/09/344612909.db2.gz NORGTHJJYSJFMN-YFKPBYRVSA-N 0 0 136.158 0.541 10 0 ACAERN CC[C@H]1CCC[C@@]1(O)CO 229710412 344612917 /nfs/dbraw/zinc/61/29/17/344612917.db2.gz VQMIGTAUTDYANP-JGVFFNPUSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@@]1(CC2CC2)CC(=O)NC1=O 229733218 344613091 /nfs/dbraw/zinc/61/30/91/344613091.db2.gz VXVNZTULZWBUTN-SECBINFHSA-N 0 0 167.208 0.839 10 0 ACAERN C[C@]1(CC2CC2)CC(=O)NC1=O 229733223 344613289 /nfs/dbraw/zinc/61/32/89/344613289.db2.gz VXVNZTULZWBUTN-VIFPVBQESA-N 0 0 167.208 0.839 10 0 ACAERN CC[C@H]1CN(C(N)=O)CCC1=O 229745497 344613455 /nfs/dbraw/zinc/61/34/55/344613455.db2.gz NCNDGUBGNUNNTJ-LURJTMIESA-N 0 0 170.212 0.366 10 0 ACAERN CC[C@H]1CN(C(=O)NC)CCC1=O 229746264 344613502 /nfs/dbraw/zinc/61/35/02/344613502.db2.gz YOQWBSPMMAMNPX-ZETCQYMHSA-N 0 0 184.239 0.627 10 0 ACAERN CC[C@@H]1CN(C(=O)N(C)C)CCC1=O 229745841 344613527 /nfs/dbraw/zinc/61/35/27/344613527.db2.gz WODDXBLSKVKCRO-MRVPVSSYSA-N 0 0 198.266 0.969 10 0 ACAERN CC[C@@H]1CN(C(=O)NC)CCC1=O 229746253 344613603 /nfs/dbraw/zinc/61/36/03/344613603.db2.gz YOQWBSPMMAMNPX-SSDOTTSWSA-N 0 0 184.239 0.627 10 0 ACAERN CC[C@@H]1CN(C=O)CCC1=O 229742807 344613633 /nfs/dbraw/zinc/61/36/33/344613633.db2.gz DGZGFQGULLWVIJ-SSDOTTSWSA-N 0 0 155.197 0.444 10 0 ACAERN CC[C@@H]1CN(C(N)=O)CCC1=O 229745484 344613665 /nfs/dbraw/zinc/61/36/65/344613665.db2.gz NCNDGUBGNUNNTJ-ZCFIWIBFSA-N 0 0 170.212 0.366 10 0 ACAERN CC[C@H]1CN(C=O)CCC1=O 229742814 344613680 /nfs/dbraw/zinc/61/36/80/344613680.db2.gz DGZGFQGULLWVIJ-ZETCQYMHSA-N 0 0 155.197 0.444 10 0 ACAERN CC[C@H]1CN(C(=O)N(C)C)CCC1=O 229745851 344613695 /nfs/dbraw/zinc/61/36/95/344613695.db2.gz WODDXBLSKVKCRO-QMMMGPOBSA-N 0 0 198.266 0.969 10 0 ACAERN Cc1nccc([C@@H](C)NN)n1 229751269 344613883 /nfs/dbraw/zinc/61/38/83/344613883.db2.gz YUVHKBGZNHQPAP-RXMQYKEDSA-N 0 0 152.201 0.309 10 0 ACAERN C[C@](O)(CC1CCC1)C(N)=O 229752973 344613932 /nfs/dbraw/zinc/61/39/32/344613932.db2.gz VOOKFNVQSUCEQE-QMMMGPOBSA-N 0 0 157.213 0.413 10 0 ACAERN Cc1c(Cl)nc2ncnn2c1NN 229749867 344613999 /nfs/dbraw/zinc/61/39/99/344613999.db2.gz JPQWPGOIFNCEJY-UHFFFAOYSA-N 0 0 198.617 0.372 10 0 ACAERN CC[C@@H]1CN(C[C@@H](C)O)CCC1=O 229753978 344614398 /nfs/dbraw/zinc/61/43/98/344614398.db2.gz TUUCZYJWEFTYDQ-RKDXNWHRSA-N 0 0 185.267 0.668 10 0 ACAERN CC[C@H]1CN([C@@H](C)C(N)=O)CCC1=O 229753849 344614443 /nfs/dbraw/zinc/61/44/43/344614443.db2.gz MYYQFHBYEWFKTR-YUMQZZPRSA-N 0 0 198.266 0.161 10 0 ACAERN CC[C@@H]1CN([C@@H](C)C(N)=O)CCC1=O 229753842 344614629 /nfs/dbraw/zinc/61/46/29/344614629.db2.gz MYYQFHBYEWFKTR-JGVFFNPUSA-N 0 0 198.266 0.161 10 0 ACAERN CNc1cc(Cl)nc2ncnn12 229754210 344614699 /nfs/dbraw/zinc/61/46/99/344614699.db2.gz YNBHXDZDPHGPCN-UHFFFAOYSA-N 0 0 183.602 0.819 10 0 ACAERN CC[C@H]1CN(C[C@@H](C)O)CCC1=O 229753982 344614734 /nfs/dbraw/zinc/61/47/34/344614734.db2.gz TUUCZYJWEFTYDQ-BDAKNGLRSA-N 0 0 185.267 0.668 10 0 ACAERN Cc1cnc([C@@H](NN)C(C)C)nc1 229761064 344615011 /nfs/dbraw/zinc/61/50/11/344615011.db2.gz HSCRENZQDADGFO-QMMMGPOBSA-N 0 0 180.255 0.945 10 0 ACAERN O=C1CNCN1C1(C(F)(F)F)CC1 229761107 344615033 /nfs/dbraw/zinc/61/50/33/344615033.db2.gz DFUGTCNSJODRMJ-UHFFFAOYSA-N 0 0 194.156 0.471 10 0 ACAERN Nc1nnnn1C1(C(F)(F)F)CC1 229757485 344615050 /nfs/dbraw/zinc/61/50/50/344615050.db2.gz AMFLFWXRYMHJDJ-UHFFFAOYSA-N 0 0 193.132 0.307 10 0 ACAERN Cc1cnc([C@@H](C)NN)nc1 229762598 344615071 /nfs/dbraw/zinc/61/50/71/344615071.db2.gz XPMXULYOQHDDCX-ZCFIWIBFSA-N 0 0 152.201 0.309 10 0 ACAERN Cc1cnc([C@H](NN)C(C)C)nc1 229761055 344615078 /nfs/dbraw/zinc/61/50/78/344615078.db2.gz HSCRENZQDADGFO-MRVPVSSYSA-N 0 0 180.255 0.945 10 0 ACAERN C[C@]1(CC2CC2)COC(N)=N1 229762282 344615092 /nfs/dbraw/zinc/61/50/92/344615092.db2.gz NHURECNKSXZLJA-QMMMGPOBSA-N 0 0 154.213 0.890 10 0 ACAERN COCC(=O)Nc1onc(C)c1C 229763240 344615101 /nfs/dbraw/zinc/61/51/01/344615101.db2.gz OOFYWEOKFYODSM-UHFFFAOYSA-N 0 0 184.195 0.876 10 0 ACAERN C[C@](O)(CO)CC1CCC1 229773396 344615403 /nfs/dbraw/zinc/61/54/03/344615403.db2.gz QTTPPXUQKSYEOW-MRVPVSSYSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@H](NC=O)c1cn[nH]c1 229771169 344615436 /nfs/dbraw/zinc/61/54/36/344615436.db2.gz GOKMHERRBWUXBR-YFKPBYRVSA-N 0 0 139.158 0.217 10 0 ACAERN CNC1=N[C@@](C)(CC2CC2)C(=O)N1 229773632 344615441 /nfs/dbraw/zinc/61/54/41/344615441.db2.gz DKNLQKDCADJKLH-VIFPVBQESA-N 0 0 181.239 0.250 10 0 ACAERN C[C@]1(CC2CCC2)NC(=N)NC1=O 229773620 344615452 /nfs/dbraw/zinc/61/54/52/344615452.db2.gz MQHLANIKLOBYJF-SECBINFHSA-N 0 0 181.239 0.380 10 0 ACAERN C[C@H](NC(N)=S)c1cn[nH]c1 229778759 344615455 /nfs/dbraw/zinc/61/54/55/344615455.db2.gz FEXDQZYXPNQFES-BYPYZUCNSA-N 0 0 170.241 0.304 10 0 ACAERN CNC1=N[C@](C)(CC2CCC2)C(=O)N1 229773654 344615485 /nfs/dbraw/zinc/61/54/85/344615485.db2.gz PAPPXXIENGHGFS-SNVBAGLBSA-N 0 0 195.266 0.641 10 0 ACAERN O=CNC1(C(F)(F)F)CC1 229771694 344615497 /nfs/dbraw/zinc/61/54/97/344615497.db2.gz MXOJIDPJGOTQMU-UHFFFAOYSA-N 0 0 153.103 0.827 10 0 ACAERN C[C@@H](NC=O)c1cn[nH]c1 229771162 344615515 /nfs/dbraw/zinc/61/55/15/344615515.db2.gz GOKMHERRBWUXBR-RXMQYKEDSA-N 0 0 139.158 0.217 10 0 ACAERN CN1C(=O)N=C(N)[C@]1(C)CC1CC1 229773091 344615522 /nfs/dbraw/zinc/61/55/22/344615522.db2.gz QJFZYWTWLCXUAG-VIFPVBQESA-N 0 0 181.239 0.968 10 0 ACAERN C[C@]1(CC2CCC2)OC(N)=NC1=O 229773970 344615531 /nfs/dbraw/zinc/61/55/31/344615531.db2.gz FAJXVLIBTSEQMN-SECBINFHSA-N 0 0 182.223 0.807 10 0 ACAERN CNC(=S)N[C@@H](C)c1cn[nH]c1 229778962 344615542 /nfs/dbraw/zinc/61/55/42/344615542.db2.gz XMJJZINXODEFQL-YFKPBYRVSA-N 0 0 184.268 0.565 10 0 ACAERN C[C@@H](NC(N)=S)c1cn[nH]c1 229778752 344615545 /nfs/dbraw/zinc/61/55/45/344615545.db2.gz FEXDQZYXPNQFES-SCSAIBSYSA-N 0 0 170.241 0.304 10 0 ACAERN NC(=S)NC1(C(F)(F)F)CC1 229778974 344615575 /nfs/dbraw/zinc/61/55/75/344615575.db2.gz WWMUUMCXANYWDU-UHFFFAOYSA-N 0 0 184.186 0.915 10 0 ACAERN C[C@]1(CC2CC2)NC(=O)N=C1N 229772960 344615584 /nfs/dbraw/zinc/61/55/84/344615584.db2.gz JIJXNUNUPIMWRZ-MRVPVSSYSA-N 0 0 167.212 0.626 10 0 ACAERN C[C@@]1(CC2CCC2)NC(=N)NC1=O 229773611 344615631 /nfs/dbraw/zinc/61/56/31/344615631.db2.gz MQHLANIKLOBYJF-VIFPVBQESA-N 0 0 181.239 0.380 10 0 ACAERN C[C@](O)(CO)CC1CC1 229773407 344615637 /nfs/dbraw/zinc/61/56/37/344615637.db2.gz BPSVJHAIWLJVSB-SSDOTTSWSA-N 0 0 130.187 0.530 10 0 ACAERN C[C@@]1(CC2CC2)NC(=O)N=C1N 229772952 344615646 /nfs/dbraw/zinc/61/56/46/344615646.db2.gz JIJXNUNUPIMWRZ-QMMMGPOBSA-N 0 0 167.212 0.626 10 0 ACAERN CN1C(=O)N=C(N)[C@@]1(C)CC1CC1 229773084 344615657 /nfs/dbraw/zinc/61/56/57/344615657.db2.gz QJFZYWTWLCXUAG-SECBINFHSA-N 0 0 181.239 0.968 10 0 ACAERN CNC1=N[C@@](C)(CC2CCC2)C(=O)N1 229773648 344615660 /nfs/dbraw/zinc/61/56/60/344615660.db2.gz PAPPXXIENGHGFS-JTQLQIEISA-N 0 0 195.266 0.641 10 0 ACAERN C[C@@](O)(CO)CC1CCC1 229773391 344615669 /nfs/dbraw/zinc/61/56/69/344615669.db2.gz QTTPPXUQKSYEOW-QMMMGPOBSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@@H](NN)[C@H]1Cc2ccccc2O1 229777999 344615671 /nfs/dbraw/zinc/61/56/71/344615671.db2.gz ZJUVRWNTEVMKGK-GMSGAONNSA-N 0 0 178.235 0.842 10 0 ACAERN Cc1cnccc1[C@H](C)NN 229766506 344615678 /nfs/dbraw/zinc/61/56/78/344615678.db2.gz RDRCSCJMEJQMKU-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN Cc1cnccc1[C@@H](C)NN 229766499 344615719 /nfs/dbraw/zinc/61/57/19/344615719.db2.gz RDRCSCJMEJQMKU-SSDOTTSWSA-N 0 0 151.213 0.914 10 0 ACAERN C[C@@]1(CC2CC2)OC(N)=NC1=O 229773947 344615715 /nfs/dbraw/zinc/61/57/15/344615715.db2.gz JBDJHSNOILRRHE-QMMMGPOBSA-N 0 0 168.196 0.417 10 0 ACAERN C[C@@](O)(CO)CC1CC1 229773402 344615721 /nfs/dbraw/zinc/61/57/21/344615721.db2.gz BPSVJHAIWLJVSB-ZETCQYMHSA-N 0 0 130.187 0.530 10 0 ACAERN C[C@@]1(CC2CC2)NC(=S)NC1=O 229773562 344615728 /nfs/dbraw/zinc/61/57/28/344615728.db2.gz HORUPRHMHRUGLQ-QMMMGPOBSA-N 0 0 184.264 0.961 10 0 ACAERN C[C@H](NN)[C@H]1Cc2ccccc2O1 229778003 344615736 /nfs/dbraw/zinc/61/57/36/344615736.db2.gz ZJUVRWNTEVMKGK-OIBJUYFYSA-N 0 0 178.235 0.842 10 0 ACAERN CC(C)[C@@H](Nc1cccnn1)C(N)=O 229782259 344615850 /nfs/dbraw/zinc/61/58/50/344615850.db2.gz BSCCFORHCOUHLI-MRVPVSSYSA-N 0 0 194.238 0.398 10 0 ACAERN NN[C@@H](C(F)F)C1CC1 229799376 344615858 /nfs/dbraw/zinc/61/58/58/344615858.db2.gz SCRIMZREMKOWNT-SCSAIBSYSA-N 0 0 136.145 0.493 10 0 ACAERN NNC(=S)NC1(C(F)(F)F)CC1 229781586 344615978 /nfs/dbraw/zinc/61/59/78/344615978.db2.gz NQZGBOAYIMDRRC-UHFFFAOYSA-N 0 0 199.201 0.419 10 0 ACAERN Cn1cncc1[C@H](NN)C1CC1 229794017 344616008 /nfs/dbraw/zinc/61/60/08/344616008.db2.gz TZQAFGPWBHOJJJ-MRVPVSSYSA-N 0 0 166.228 0.335 10 0 ACAERN C[C@@H](c1cn[nH]c1)N1C(=O)CCC1=O 229784900 344616014 /nfs/dbraw/zinc/61/60/14/344616014.db2.gz CXEDPJNKBRLLNM-LURJTMIESA-N 0 0 193.206 0.620 10 0 ACAERN CC(C)[C@H](NN)c1cncn1C 229795504 344616025 /nfs/dbraw/zinc/61/60/25/344616025.db2.gz OEMDUHCTVODCDI-QMMMGPOBSA-N 0 0 168.244 0.581 10 0 ACAERN CC[C@@H]1CN(CC(C)=O)CCC1=O 229791388 344616048 /nfs/dbraw/zinc/61/60/48/344616048.db2.gz XIXVQTBUBBVSDW-SECBINFHSA-N 0 0 183.251 0.876 10 0 ACAERN C[C@H](NN)c1cc(F)ccc1N 229781789 344616052 /nfs/dbraw/zinc/61/60/52/344616052.db2.gz XSQUBXFXVHMHFG-YFKPBYRVSA-N 0 0 169.203 0.932 10 0 ACAERN CC(C)[C@@H](NN)c1cncn1C 229795493 344616069 /nfs/dbraw/zinc/61/60/69/344616069.db2.gz OEMDUHCTVODCDI-MRVPVSSYSA-N 0 0 168.244 0.581 10 0 ACAERN CC[C@H]1CN(CC(C)=O)CCC1=O 229791395 344616078 /nfs/dbraw/zinc/61/60/78/344616078.db2.gz XIXVQTBUBBVSDW-VIFPVBQESA-N 0 0 183.251 0.876 10 0 ACAERN C[C@H](c1cn[nH]c1)N1C(=O)CCC1=O 229784906 344616082 /nfs/dbraw/zinc/61/60/82/344616082.db2.gz CXEDPJNKBRLLNM-ZCFIWIBFSA-N 0 0 193.206 0.620 10 0 ACAERN Cn1cc([C@@H](NN)C(F)F)cn1 229800072 344616084 /nfs/dbraw/zinc/61/60/84/344616084.db2.gz WCXYZDIYNULIRL-RXMQYKEDSA-N 0 0 176.170 0.190 10 0 ACAERN Cn1cc([C@H](NN)C(F)F)cn1 229800078 344616113 /nfs/dbraw/zinc/61/61/13/344616113.db2.gz WCXYZDIYNULIRL-YFKPBYRVSA-N 0 0 176.170 0.190 10 0 ACAERN CC[C@@H](NN)C(F)F 229802357 344616488 /nfs/dbraw/zinc/61/64/88/344616488.db2.gz MWOWJKOFMYIVLX-GSVOUGTGSA-N 0 0 124.134 0.493 10 0 ACAERN CC(C)[C@@H](NN)C(F)F 229801270 344616389 /nfs/dbraw/zinc/61/63/89/344616389.db2.gz ZUARDWGZSUDEIV-SCSAIBSYSA-N 0 0 138.161 0.739 10 0 ACAERN NN[C@H](c1ccncc1F)C(F)F 229802215 344616446 /nfs/dbraw/zinc/61/64/46/344616446.db2.gz XGXCYBICRSENMG-ZCFIWIBFSA-N 0 0 191.156 0.990 10 0 ACAERN CC[C@@H]1CN(C(N)=O)CC[C@@H]1O 229804051 344616464 /nfs/dbraw/zinc/61/64/64/344616464.db2.gz SHACCZWZUJZQMJ-RQJHMYQMSA-N 0 0 172.228 0.158 10 0 ACAERN C[C@@H](NN)C(F)(F)Cl 229809285 344616466 /nfs/dbraw/zinc/61/64/66/344616466.db2.gz WYZQNTQDSTWNKO-UWTATZPHSA-N 0 0 144.552 0.670 10 0 ACAERN CC[C@H]1CN(C(=O)NC)CC[C@@H]1O 229804913 344616482 /nfs/dbraw/zinc/61/64/82/344616482.db2.gz BZOPEAJYKOJRHL-YUMQZZPRSA-N 0 0 186.255 0.419 10 0 ACAERN Nc1noc(-c2cncnc2)n1 229816386 344616789 /nfs/dbraw/zinc/61/67/89/344616789.db2.gz HWGIBRBFVYPLIA-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN Nc1cc(-c2cncnc2)on1 229822573 344617165 /nfs/dbraw/zinc/61/71/65/344617165.db2.gz XDGQZGUGGHFKDU-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1nsc(-c2cncnc2)n1 229821307 344617252 /nfs/dbraw/zinc/61/72/52/344617252.db2.gz VRURSRXYTFPRFR-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN C[C@@H](C[C@H]1CCOC1)NN 229820779 344617274 /nfs/dbraw/zinc/61/72/74/344617274.db2.gz GYWBHLFMKUWRET-NKWVEPMBSA-N 0 0 144.218 0.265 10 0 ACAERN C[C@H](C[C@H]1CCOC1)NN 229820785 344617283 /nfs/dbraw/zinc/61/72/83/344617283.db2.gz GYWBHLFMKUWRET-RNFRBKRXSA-N 0 0 144.218 0.265 10 0 ACAERN C[C@@H](C[C@@H]1CCOC1)NN 229820769 344617329 /nfs/dbraw/zinc/61/73/29/344617329.db2.gz GYWBHLFMKUWRET-BQBZGAKWSA-N 0 0 144.218 0.265 10 0 ACAERN C[C@H](C[C@@H]1CCOC1)NN 229820775 344617359 /nfs/dbraw/zinc/61/73/59/344617359.db2.gz GYWBHLFMKUWRET-RQJHMYQMSA-N 0 0 144.218 0.265 10 0 ACAERN CNC(=O)N[C@@H](C)c1cn[nH]c1 229859443 344618071 /nfs/dbraw/zinc/61/80/71/344618071.db2.gz PSONDZKENBQUBP-YFKPBYRVSA-N 0 0 168.200 0.400 10 0 ACAERN C[C@H](C[C@@H]1CCCCO1)NN 229847100 344618072 /nfs/dbraw/zinc/61/80/72/344618072.db2.gz PFTLHFAIRRUJRO-SFYZADRCSA-N 0 0 158.245 0.797 10 0 ACAERN C[C@@H](NC(N)=O)c1cn[nH]c1 229859458 344618093 /nfs/dbraw/zinc/61/80/93/344618093.db2.gz OIYONCLVHUTHSP-SCSAIBSYSA-N 0 0 154.173 0.139 10 0 ACAERN CCC1C[C@H]2C(=O)NC(=O)[C@@H]2C1 229851786 344618129 /nfs/dbraw/zinc/61/81/29/344618129.db2.gz ZQVBIFSTUCPHDX-RNFRBKRXSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@H](NC(N)=O)c1cn[nH]c1 229859464 344618132 /nfs/dbraw/zinc/61/81/32/344618132.db2.gz OIYONCLVHUTHSP-BYPYZUCNSA-N 0 0 154.173 0.139 10 0 ACAERN CCNC(=O)N[C@H](C)c1cn[nH]c1 229859478 344618178 /nfs/dbraw/zinc/61/81/78/344618178.db2.gz QFXCZKMVDPCRAY-ZCFIWIBFSA-N 0 0 182.227 0.790 10 0 ACAERN CNC(=O)N[C@H](C)c1cn[nH]c1 229859449 344618200 /nfs/dbraw/zinc/61/82/00/344618200.db2.gz PSONDZKENBQUBP-RXMQYKEDSA-N 0 0 168.200 0.400 10 0 ACAERN C[C@@H](C[C@@H]1CCCCO1)NN 229847097 344618247 /nfs/dbraw/zinc/61/82/47/344618247.db2.gz PFTLHFAIRRUJRO-YUMQZZPRSA-N 0 0 158.245 0.797 10 0 ACAERN CCC1C[C@@H]2C(=O)NC(=O)[C@H]2C1 229851796 344618250 /nfs/dbraw/zinc/61/82/50/344618250.db2.gz ZQVBIFSTUCPHDX-BQBZGAKWSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H](C[C@H]1CCCCO1)NN 229847106 344618256 /nfs/dbraw/zinc/61/82/56/344618256.db2.gz PFTLHFAIRRUJRO-JGVFFNPUSA-N 0 0 158.245 0.797 10 0 ACAERN C[C@@H](NC(=O)NC1CC1)c1cn[nH]c1 229859410 344618333 /nfs/dbraw/zinc/61/83/33/344618333.db2.gz DIHBHHSFRVVFJF-ZCFIWIBFSA-N 0 0 194.238 0.932 10 0 ACAERN C[C@H](C[C@H]1CCCCO1)NN 229847112 344618390 /nfs/dbraw/zinc/61/83/90/344618390.db2.gz PFTLHFAIRRUJRO-HTQZYQBOSA-N 0 0 158.245 0.797 10 0 ACAERN CC1(NC(N)=S)CCOCC1 229895202 344619133 /nfs/dbraw/zinc/61/91/33/344619133.db2.gz GVVSSSOHCJULGI-UHFFFAOYSA-N 0 0 174.269 0.389 10 0 ACAERN CC1(NC(N)=O)CCOCC1 229895208 344619135 /nfs/dbraw/zinc/61/91/35/344619135.db2.gz GVGUYECRUYPTPT-UHFFFAOYSA-N 0 0 158.201 0.224 10 0 ACAERN CC1(N2CCC(=O)C2)CCOCC1 229904557 344619795 /nfs/dbraw/zinc/61/97/95/344619795.db2.gz IJBBEXKZFSEYKL-UHFFFAOYSA-N 0 0 183.251 0.830 10 0 ACAERN C[C@H](O)CN1C(=O)[C@@H]2CCC[C@H]2C1=O 229919030 344620140 /nfs/dbraw/zinc/62/01/40/344620140.db2.gz DASHXTQZTGDOSY-XLPZGREQSA-N 0 0 197.234 0.152 10 0 ACAERN Cn1ccc([C@H](O)C(F)F)n1 229940850 344620574 /nfs/dbraw/zinc/62/05/74/344620574.db2.gz KCAKRHKIMOAZNT-YFKPBYRVSA-N 0 0 162.139 0.719 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])C[C@@H](C)N(C2CC2)C1 229941698 344620615 /nfs/dbraw/zinc/62/06/15/344620615.db2.gz XATRVZGGKHJPGY-GMSGAONNSA-N 0 0 198.266 0.286 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])C[C@H](C)N(C2CC2)C1 229941721 344620617 /nfs/dbraw/zinc/62/06/17/344620617.db2.gz XATRVZGGKHJPGY-XVKPBYJWSA-N 0 0 198.266 0.286 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])C[C@H](C)N(C2CC2)C1 229941711 344620644 /nfs/dbraw/zinc/62/06/44/344620644.db2.gz XATRVZGGKHJPGY-OIBJUYFYSA-N 0 0 198.266 0.286 10 0 ACAERN N[C@@H](c1cnccn1)C(F)F 229941066 344620646 /nfs/dbraw/zinc/62/06/46/344620646.db2.gz YGWKNVQLCBCHBZ-YFKPBYRVSA-N 0 0 159.139 0.742 10 0 ACAERN Cn1ccc(C(=O)C(F)F)n1 229940659 344620730 /nfs/dbraw/zinc/62/07/30/344620730.db2.gz IURKPSMPBYBOIJ-UHFFFAOYSA-N 0 0 160.123 0.868 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])C[C@@H](C)N(C2CC2)C1 229941707 344620741 /nfs/dbraw/zinc/62/07/41/344620741.db2.gz XATRVZGGKHJPGY-XCBNKYQSSA-N 0 0 198.266 0.286 10 0 ACAERN CC1(NC=O)CCOCC1 229922122 344620758 /nfs/dbraw/zinc/62/07/58/344620758.db2.gz RHYJFZBIBLDQBE-UHFFFAOYSA-N 0 0 143.186 0.302 10 0 ACAERN Cn1ccc([C@@H](O)C(F)F)n1 229940843 344620813 /nfs/dbraw/zinc/62/08/13/344620813.db2.gz KCAKRHKIMOAZNT-RXMQYKEDSA-N 0 0 162.139 0.719 10 0 ACAERN N[C@H](c1cnccn1)C(F)F 229941069 344620815 /nfs/dbraw/zinc/62/08/15/344620815.db2.gz YGWKNVQLCBCHBZ-RXMQYKEDSA-N 0 0 159.139 0.742 10 0 ACAERN CC1(N2CCNC2=O)CCOCC1 229924810 344620820 /nfs/dbraw/zinc/62/08/20/344620820.db2.gz XAIPQCNUGRANLP-UHFFFAOYSA-N 0 0 184.239 0.581 10 0 ACAERN CN[C@@H](c1ccn(C)n1)C(F)F 229943642 344620967 /nfs/dbraw/zinc/62/09/67/344620967.db2.gz IQTFTTGRJUZYNN-LURJTMIESA-N 0 0 175.182 0.946 10 0 ACAERN C[C@H]1C[C@@](O)(C(=O)[O-])C[N@@H+]1C1CC1 229949553 344621188 /nfs/dbraw/zinc/62/11/88/344621188.db2.gz LSPMNJVQQHYSDQ-RCOVLWMOSA-N 0 0 185.223 0.059 10 0 ACAERN C[C@@H]1C[C@](O)(C(=O)[O-])C[N@@H+]1C1CC1 229949540 344621233 /nfs/dbraw/zinc/62/12/33/344621233.db2.gz LSPMNJVQQHYSDQ-HZGVNTEJSA-N 0 0 185.223 0.059 10 0 ACAERN C[C@H]1C[C@](O)(C(=O)[O-])C[N@@H+]1C1CC1 229949546 344621236 /nfs/dbraw/zinc/62/12/36/344621236.db2.gz LSPMNJVQQHYSDQ-IMTBSYHQSA-N 0 0 185.223 0.059 10 0 ACAERN CN[C@H](c1ccn(C)n1)C(F)F 229943646 344621243 /nfs/dbraw/zinc/62/12/43/344621243.db2.gz IQTFTTGRJUZYNN-ZCFIWIBFSA-N 0 0 175.182 0.946 10 0 ACAERN Cn1ccc([C@@H](N)C(F)F)n1 229943631 344621342 /nfs/dbraw/zinc/62/13/42/344621342.db2.gz PIGXFWCXYNYQPY-RXMQYKEDSA-N 0 0 161.155 0.685 10 0 ACAERN Cn1ccc([C@H](N)C(F)F)n1 229943638 344621345 /nfs/dbraw/zinc/62/13/45/344621345.db2.gz PIGXFWCXYNYQPY-YFKPBYRVSA-N 0 0 161.155 0.685 10 0 ACAERN C[C@@H]1C[C@@](O)(C(=O)[O-])C[N@@H+]1C1CC1 229949549 344621361 /nfs/dbraw/zinc/62/13/61/344621361.db2.gz LSPMNJVQQHYSDQ-MUWHJKNJSA-N 0 0 185.223 0.059 10 0 ACAERN CCC(=O)N[C@H](C)c1cn[nH]c1 229960641 344621569 /nfs/dbraw/zinc/62/15/69/344621569.db2.gz BAIYOAPPLSWCNA-ZCFIWIBFSA-N 0 0 167.212 0.997 10 0 ACAERN CC[C@@H](O)CNc1ccc(N)cn1 229957980 344621581 /nfs/dbraw/zinc/62/15/81/344621581.db2.gz FPHHSUGEHFDWFQ-MRVPVSSYSA-N 0 0 181.239 0.847 10 0 ACAERN CC[C@@H](O)CNc1c(N)c(C)nn1C 229958228 344621611 /nfs/dbraw/zinc/62/16/11/344621611.db2.gz YNXJATKDPZGGSG-SSDOTTSWSA-N 0 0 198.270 0.494 10 0 ACAERN CCC(=O)N[C@@H](C)c1cn[nH]c1 229960634 344621621 /nfs/dbraw/zinc/62/16/21/344621621.db2.gz BAIYOAPPLSWCNA-LURJTMIESA-N 0 0 167.212 0.997 10 0 ACAERN CC(C)[C@@H](O)CNc1ncncc1N 229960046 344621636 /nfs/dbraw/zinc/62/16/36/344621636.db2.gz XYVCHIOWXLYIFW-QMMMGPOBSA-N 0 0 196.254 0.488 10 0 ACAERN CC[C@H](O)CNc1c(N)c(C)nn1C 229958235 344621655 /nfs/dbraw/zinc/62/16/55/344621655.db2.gz YNXJATKDPZGGSG-ZETCQYMHSA-N 0 0 198.270 0.494 10 0 ACAERN CC(C)[C@H](O)CNc1ncncc1N 229960054 344621732 /nfs/dbraw/zinc/62/17/32/344621732.db2.gz XYVCHIOWXLYIFW-MRVPVSSYSA-N 0 0 196.254 0.488 10 0 ACAERN CC(=O)N[C@@H](C)c1cn[nH]c1 229960518 344621754 /nfs/dbraw/zinc/62/17/54/344621754.db2.gz CWFKSPLGMXTJKG-YFKPBYRVSA-N 0 0 153.185 0.607 10 0 ACAERN C[C@@H](NC(=O)C1CC1)c1cn[nH]c1 229960648 344621761 /nfs/dbraw/zinc/62/17/61/344621761.db2.gz PVZDIOUACRZWHF-ZCFIWIBFSA-N 0 0 179.223 0.997 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cccc(=O)[nH]1 229980282 344621896 /nfs/dbraw/zinc/62/18/96/344621896.db2.gz WECKDWMHWGFWLA-POYBYMJQSA-N 0 0 192.218 0.513 10 0 ACAERN CSCC(=O)N[C@@H](C)c1cn[nH]c1 229967249 344622074 /nfs/dbraw/zinc/62/20/74/344622074.db2.gz CLEHDZDYSQKHLD-LURJTMIESA-N 0 0 199.279 0.950 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(=O)[nH]1 229980268 344622078 /nfs/dbraw/zinc/62/20/78/344622078.db2.gz WECKDWMHWGFWLA-SVRRBLITSA-N 0 0 192.218 0.513 10 0 ACAERN CSCC(=O)N[C@H](C)c1cn[nH]c1 229967253 344622180 /nfs/dbraw/zinc/62/21/80/344622180.db2.gz CLEHDZDYSQKHLD-ZCFIWIBFSA-N 0 0 199.279 0.950 10 0 ACAERN COC(=O)c1cn([C@@H]2CCOC2)nn1 229985893 344622355 /nfs/dbraw/zinc/62/23/55/344622355.db2.gz KPXIVCHBHFMVCC-ZCFIWIBFSA-N 0 0 197.194 0.026 10 0 ACAERN CC(C)[C@@H](O)CNC#N 229984762 344622361 /nfs/dbraw/zinc/62/23/61/344622361.db2.gz NHYQTWDNMWVGKU-LURJTMIESA-N 0 0 128.175 0.074 10 0 ACAERN CC[C@@H](O)CNc1nncs1 229994152 344622373 /nfs/dbraw/zinc/62/23/73/344622373.db2.gz LQCLFHXRNMZCLI-RXMQYKEDSA-N 0 0 173.241 0.721 10 0 ACAERN CC[C@@H](O)CNc1ccncn1 229995454 344622388 /nfs/dbraw/zinc/62/23/88/344622388.db2.gz IIHFINGGANLBLS-SSDOTTSWSA-N 0 0 167.212 0.659 10 0 ACAERN CC[C@H](O)CNc1ccncn1 229995458 344622390 /nfs/dbraw/zinc/62/23/90/344622390.db2.gz IIHFINGGANLBLS-ZETCQYMHSA-N 0 0 167.212 0.659 10 0 ACAERN CC[C@H](O)CNc1ncns1 229996360 344622490 /nfs/dbraw/zinc/62/24/90/344622490.db2.gz VSHUAOVSQUQFGT-YFKPBYRVSA-N 0 0 173.241 0.721 10 0 ACAERN CC[C@H](O)CNc1nncs1 229994157 344622528 /nfs/dbraw/zinc/62/25/28/344622528.db2.gz LQCLFHXRNMZCLI-YFKPBYRVSA-N 0 0 173.241 0.721 10 0 ACAERN CC[C@@H](O)C[NH+]1CC2(CCOCC2)C1 230027824 344624451 /nfs/dbraw/zinc/62/44/51/344624451.db2.gz AIJRWOOXFCIVAN-SNVBAGLBSA-N 0 0 199.294 0.870 10 0 ACAERN CNC(=O)NCC[C@H]1CCOC1 230043549 344624707 /nfs/dbraw/zinc/62/47/07/344624707.db2.gz HTNQKTRZEGJNPB-ZETCQYMHSA-N 0 0 172.228 0.342 10 0 ACAERN C[C@@H]1CCC[C@H]1C(=O)NCC(N)=O 230054557 344624715 /nfs/dbraw/zinc/62/47/15/344624715.db2.gz AJUNBNCFJCAMHV-RNFRBKRXSA-N 0 0 184.239 0.024 10 0 ACAERN NC(=O)NCC[C@@H]1CCOC1 230043418 344624743 /nfs/dbraw/zinc/62/47/43/344624743.db2.gz YLFNZOAJQHVQND-ZCFIWIBFSA-N 0 0 158.201 0.081 10 0 ACAERN CC(C)[C@H](O)CN1CCCNC1=O 230028283 344624807 /nfs/dbraw/zinc/62/48/07/344624807.db2.gz NFEGLKRWQPOHPK-MRVPVSSYSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)NC(=O)N(C)C 230056940 344624823 /nfs/dbraw/zinc/62/48/23/344624823.db2.gz YTHHWBUXWYYQGL-IONNQARKSA-N 0 0 186.255 0.825 10 0 ACAERN CC(C)[C@@H](O)CN1CCCNC1=O 230028279 344624858 /nfs/dbraw/zinc/62/48/58/344624858.db2.gz NFEGLKRWQPOHPK-QMMMGPOBSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@H]1CCC[C@@H]1C(=O)NCC(N)=O 230054553 344624900 /nfs/dbraw/zinc/62/49/00/344624900.db2.gz AJUNBNCFJCAMHV-BQBZGAKWSA-N 0 0 184.239 0.024 10 0 ACAERN NC(=O)NCC[C@H]1CCOC1 230043424 344624908 /nfs/dbraw/zinc/62/49/08/344624908.db2.gz YLFNZOAJQHVQND-LURJTMIESA-N 0 0 158.201 0.081 10 0 ACAERN CN(C)C(=O)NCC[C@@H]1CCOC1 230057322 344624917 /nfs/dbraw/zinc/62/49/17/344624917.db2.gz XNPKJUBXQKXTMF-MRVPVSSYSA-N 0 0 186.255 0.684 10 0 ACAERN C[C@H]1OCC[C@]1(C)NC(=O)N(C)C 230056948 344624922 /nfs/dbraw/zinc/62/49/22/344624922.db2.gz YTHHWBUXWYYQGL-APPZFPTMSA-N 0 0 186.255 0.825 10 0 ACAERN C[C@@H]1CCC[C@@H]1C(=O)NCC(N)=O 230054548 344624990 /nfs/dbraw/zinc/62/49/90/344624990.db2.gz AJUNBNCFJCAMHV-RQJHMYQMSA-N 0 0 184.239 0.024 10 0 ACAERN C[C@H]1OCC[C@@]1(C)NC(=O)N(C)C 230056942 344625012 /nfs/dbraw/zinc/62/50/12/344625012.db2.gz YTHHWBUXWYYQGL-VXNVDRBHSA-N 0 0 186.255 0.825 10 0 ACAERN C[C@@H]1OCC[C@]1(C)NC(=O)N(C)C 230056947 344625015 /nfs/dbraw/zinc/62/50/15/344625015.db2.gz YTHHWBUXWYYQGL-CBAPKCEASA-N 0 0 186.255 0.825 10 0 ACAERN CCOC[C@]1(C)CNC(=O)C1 230081986 344625794 /nfs/dbraw/zinc/62/57/94/344625794.db2.gz VOUQBIUAGXULIB-QMMMGPOBSA-N 0 0 157.213 0.549 10 0 ACAERN CCOC[C@@]1(C)CNC(=O)C1 230081983 344625798 /nfs/dbraw/zinc/62/57/98/344625798.db2.gz VOUQBIUAGXULIB-MRVPVSSYSA-N 0 0 157.213 0.549 10 0 ACAERN CCOC[C@]1(C)COC(N)=N1 230081160 344625812 /nfs/dbraw/zinc/62/58/12/344625812.db2.gz VBASLNDLLYBSTG-SSDOTTSWSA-N 0 0 158.201 0.127 10 0 ACAERN CCOC[C@@]1(C)COC(=O)N1 230081167 344625816 /nfs/dbraw/zinc/62/58/16/344625816.db2.gz KMFBVXJWGSRMDA-ZETCQYMHSA-N 0 0 159.185 0.521 10 0 ACAERN OCc1cnc(NC2CC2)cn1 230082920 344625843 /nfs/dbraw/zinc/62/58/43/344625843.db2.gz ZMGZHJIBYLFJLY-UHFFFAOYSA-N 0 0 165.196 0.543 10 0 ACAERN CCOC[C@@]1(C)CC(=O)N[C@H]1C 230082000 344625893 /nfs/dbraw/zinc/62/58/93/344625893.db2.gz TWCRSHQLOOQVPA-IONNQARKSA-N 0 0 171.240 0.938 10 0 ACAERN CN(c1cnc(CO)cn1)C1CC1 230080004 344625905 /nfs/dbraw/zinc/62/59/05/344625905.db2.gz WZLJOZDPKXIKSI-UHFFFAOYSA-N 0 0 179.223 0.568 10 0 ACAERN CCOC[C@@]1(C)COC(N)=N1 230081156 344625907 /nfs/dbraw/zinc/62/59/07/344625907.db2.gz VBASLNDLLYBSTG-ZETCQYMHSA-N 0 0 158.201 0.127 10 0 ACAERN CCOC[C@@]1(C)CNC(=O)O1 230081184 344625915 /nfs/dbraw/zinc/62/59/15/344625915.db2.gz YULQLYHMDFBFAJ-SSDOTTSWSA-N 0 0 159.185 0.521 10 0 ACAERN CN(c1cnc(CO)cn1)C1CCC1 230083103 344625916 /nfs/dbraw/zinc/62/59/16/344625916.db2.gz RVVBFIZVWZHZBW-UHFFFAOYSA-N 0 0 193.250 0.958 10 0 ACAERN CCOC[C@]1(C)CC(=O)N[C@H]1C 230082003 344625919 /nfs/dbraw/zinc/62/59/19/344625919.db2.gz TWCRSHQLOOQVPA-CBAPKCEASA-N 0 0 171.240 0.938 10 0 ACAERN CCOC[C@]1(C)CC(=O)N[C@@H]1C 230081996 344625934 /nfs/dbraw/zinc/62/59/34/344625934.db2.gz TWCRSHQLOOQVPA-APPZFPTMSA-N 0 0 171.240 0.938 10 0 ACAERN N#CNC(=O)c1cnc(Cl)cn1 230079314 344625935 /nfs/dbraw/zinc/62/59/35/344625935.db2.gz AOMGSCKKODUVBO-UHFFFAOYSA-N 0 0 182.570 0.341 10 0 ACAERN CC(C)Nc1cnc(CO)cn1 230082914 344625940 /nfs/dbraw/zinc/62/59/40/344625940.db2.gz RVVIONCDJYRLLF-UHFFFAOYSA-N 0 0 167.212 0.789 10 0 ACAERN CCOC[C@]1(C)CC(=O)N1 230079912 344625954 /nfs/dbraw/zinc/62/59/54/344625954.db2.gz IMMHQQMISHLMPE-ZETCQYMHSA-N 0 0 143.186 0.302 10 0 ACAERN Cc1cn(-c2ccn(C)n2)nc1N 230106374 344626520 /nfs/dbraw/zinc/62/65/20/344626520.db2.gz WNZAYKRECUVZMM-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cn1cc(-n2ccc(N)n2)cn1 230106447 344626657 /nfs/dbraw/zinc/62/66/57/344626657.db2.gz QJOXIKSHLKMFJT-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN Cc1cc(N)nn1-c1cnn(C)c1 230106454 344626670 /nfs/dbraw/zinc/62/66/70/344626670.db2.gz BOLXGJAWCKRRCQ-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cc1cn(-c2cnn(C)c2)nc1N 230106461 344626695 /nfs/dbraw/zinc/62/66/95/344626695.db2.gz DDEKPEBFQYRNSQ-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cc1cc(N)nn1-c1ccn(C)n1 230106366 344626711 /nfs/dbraw/zinc/62/67/11/344626711.db2.gz JCRIITNEZFPVBP-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cc1nn(C)cc1-n1ccc(N)n1 230107961 344626713 /nfs/dbraw/zinc/62/67/13/344626713.db2.gz OXPRQAHTBCRALB-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN COC(=O)CNC(=O)[C@H]1CCC[C@@H]1C 230144927 344626956 /nfs/dbraw/zinc/62/69/56/344626956.db2.gz UXIPJUQMVLLQFD-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)CNC(=O)[C@H]1CCC[C@H]1C 230144933 344627036 /nfs/dbraw/zinc/62/70/36/344627036.db2.gz UXIPJUQMVLLQFD-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN CC[C@H](O)c1cc(OC)ncn1 230149738 344627038 /nfs/dbraw/zinc/62/70/38/344627038.db2.gz BMPSWCNGBUDFLO-ZETCQYMHSA-N 0 0 168.196 0.929 10 0 ACAERN COC(=O)CNC(=O)[C@@H]1CCC[C@@H]1C 230144923 344627061 /nfs/dbraw/zinc/62/70/61/344627061.db2.gz UXIPJUQMVLLQFD-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN COc1cc(C(N)=S)ncn1 230141252 344627089 /nfs/dbraw/zinc/62/70/89/344627089.db2.gz RTUNKAAUPCHGFD-UHFFFAOYSA-N 0 0 169.209 0.119 10 0 ACAERN COc1cc([C@@H](C)O)ncn1 230149604 344627100 /nfs/dbraw/zinc/62/71/00/344627100.db2.gz JFJDNIPKXIEFJX-RXMQYKEDSA-N 0 0 154.169 0.539 10 0 ACAERN C[NH2+]Cc1cnc(N2CCCC2)cn1 230130425 344627160 /nfs/dbraw/zinc/62/71/60/344627160.db2.gz KSDYUWXIVRTGGY-UHFFFAOYSA-N 0 0 192.266 0.796 10 0 ACAERN COC(=O)CNC(=O)[C@@H]1CCC[C@H]1C 230144931 344627215 /nfs/dbraw/zinc/62/72/15/344627215.db2.gz UXIPJUQMVLLQFD-HTQZYQBOSA-N 0 0 199.250 0.712 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cc[nH]c(=O)c1 230190299 344628380 /nfs/dbraw/zinc/62/83/80/344628380.db2.gz KWEOBURTGFGYSF-HTRCEHHLSA-N 0 0 192.218 0.513 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cc[nH]c(=O)c1 230190305 344628411 /nfs/dbraw/zinc/62/84/11/344628411.db2.gz KWEOBURTGFGYSF-POYBYMJQSA-N 0 0 192.218 0.513 10 0 ACAERN CC1(C)C[C@H]1C(=O)N1CC[C@@H](CO)C1 230188735 344628497 /nfs/dbraw/zinc/62/84/97/344628497.db2.gz BXMVXCOMYRHQNR-BDAKNGLRSA-N 0 0 197.278 0.873 10 0 ACAERN C[C@H]1CCN(C#N)C[C@@H]1O 230247916 344629236 /nfs/dbraw/zinc/62/92/36/344629236.db2.gz PRMKFMBPKYEWLK-BQBZGAKWSA-N 0 0 140.186 0.170 10 0 ACAERN C[C@@H](N[C@H]1CCN(C)C1=O)C(F)F 230224380 344629245 /nfs/dbraw/zinc/62/92/45/344629245.db2.gz GJHUPACBKANIKL-RITPCOANSA-N 0 0 192.209 0.460 10 0 ACAERN C[C@@H](N[C@@H]1CCN(C)C1=O)C(F)F 230224376 344629254 /nfs/dbraw/zinc/62/92/54/344629254.db2.gz GJHUPACBKANIKL-PHDIDXHHSA-N 0 0 192.209 0.460 10 0 ACAERN CC(=O)CC(=O)N1CC[C@H](C)[C@@H](O)C1 230247844 344629259 /nfs/dbraw/zinc/62/92/59/344629259.db2.gz GMWDZDDDWGPCOF-CBAPKCEASA-N 0 0 199.250 0.195 10 0 ACAERN C=CC(=O)N1CC[C@H](C)[C@@H](O)C1 230233809 344629263 /nfs/dbraw/zinc/62/92/63/344629263.db2.gz OTSWHJUFNFHJGF-YUMQZZPRSA-N 0 0 169.224 0.402 10 0 ACAERN CC(=O)CC(=O)N1CC[C@@H](C)[C@H](O)C1 230247846 344629314 /nfs/dbraw/zinc/62/93/14/344629314.db2.gz GMWDZDDDWGPCOF-VXNVDRBHSA-N 0 0 199.250 0.195 10 0 ACAERN C=CC(=O)N1CC[C@H](C)[C@H](O)C1 230233817 344629317 /nfs/dbraw/zinc/62/93/17/344629317.db2.gz OTSWHJUFNFHJGF-JGVFFNPUSA-N 0 0 169.224 0.402 10 0 ACAERN C=CC(=O)N1CC[C@@H](C)[C@@H](O)C1 230233806 344629319 /nfs/dbraw/zinc/62/93/19/344629319.db2.gz OTSWHJUFNFHJGF-SFYZADRCSA-N 0 0 169.224 0.402 10 0 ACAERN C[C@@H]1CCN(C#N)C[C@H]1O 230247920 344629342 /nfs/dbraw/zinc/62/93/42/344629342.db2.gz PRMKFMBPKYEWLK-RNFRBKRXSA-N 0 0 140.186 0.170 10 0 ACAERN C[C@@H]1CCN(C#N)C[C@@H]1O 230247912 344629384 /nfs/dbraw/zinc/62/93/84/344629384.db2.gz PRMKFMBPKYEWLK-RQJHMYQMSA-N 0 0 140.186 0.170 10 0 ACAERN C[C@H](N[C@H]1CCN(C)C1=O)C(F)F 230224383 344629464 /nfs/dbraw/zinc/62/94/64/344629464.db2.gz GJHUPACBKANIKL-WDSKDSINSA-N 0 0 192.209 0.460 10 0 ACAERN C=CC(=O)N1CC[C@@H](C)[C@H](O)C1 230233812 344629468 /nfs/dbraw/zinc/62/94/68/344629468.db2.gz OTSWHJUFNFHJGF-HTQZYQBOSA-N 0 0 169.224 0.402 10 0 ACAERN CC(=O)CC(=O)N1CC[C@@H](C)[C@@H](O)C1 230247840 344629511 /nfs/dbraw/zinc/62/95/11/344629511.db2.gz GMWDZDDDWGPCOF-APPZFPTMSA-N 0 0 199.250 0.195 10 0 ACAERN C[C@H](N[C@@H]1CCN(C)C1=O)C(F)F 230224378 344629542 /nfs/dbraw/zinc/62/95/42/344629542.db2.gz GJHUPACBKANIKL-NTSWFWBYSA-N 0 0 192.209 0.460 10 0 ACAERN C[C@H]1CCN(C#N)C[C@H]1O 230247923 344629655 /nfs/dbraw/zinc/62/96/55/344629655.db2.gz PRMKFMBPKYEWLK-NKWVEPMBSA-N 0 0 140.186 0.170 10 0 ACAERN CC(=O)CC(=O)N1CC[C@H](C)[C@H](O)C1 230247851 344629685 /nfs/dbraw/zinc/62/96/85/344629685.db2.gz GMWDZDDDWGPCOF-IONNQARKSA-N 0 0 199.250 0.195 10 0 ACAERN C[C@@H]1CCN(c2nncs2)C[C@@H]1O 230263607 344629795 /nfs/dbraw/zinc/62/97/95/344629795.db2.gz LYWDXEPWIRYTCG-RQJHMYQMSA-N 0 0 199.279 0.745 10 0 ACAERN CO[C@]1(C)CCCN(C(N)=S)C1 230257537 344629866 /nfs/dbraw/zinc/62/98/66/344629866.db2.gz OHARCSYQPWHSJE-MRVPVSSYSA-N 0 0 188.296 0.731 10 0 ACAERN C[C@@H]1CC[N@@H+](/C=C/C(=O)[O-])C[C@@H]1O 230265416 344629891 /nfs/dbraw/zinc/62/98/91/344629891.db2.gz YNQLNBAOIKDXCR-UPULXCRASA-N 0 0 185.223 0.287 10 0 ACAERN C[C@H]1CC[N@@H+](/C=C/C(=O)[O-])C[C@@H]1O 230265421 344629902 /nfs/dbraw/zinc/62/99/02/344629902.db2.gz YNQLNBAOIKDXCR-VKTMEOEOSA-N 0 0 185.223 0.287 10 0 ACAERN CO[C@@]1(C)CCCN(C(N)=S)C1 230257536 344629936 /nfs/dbraw/zinc/62/99/36/344629936.db2.gz OHARCSYQPWHSJE-QMMMGPOBSA-N 0 0 188.296 0.731 10 0 ACAERN C[C@H]1CCN(c2nncs2)C[C@@H]1O 230263610 344630017 /nfs/dbraw/zinc/63/00/17/344630017.db2.gz LYWDXEPWIRYTCG-BQBZGAKWSA-N 0 0 199.279 0.745 10 0 ACAERN CN1CC[C@@H](n2cc[nH]c2=S)C1=O 230277932 344630209 /nfs/dbraw/zinc/63/02/09/344630209.db2.gz CBAXFONCUCFVMG-ZCFIWIBFSA-N 0 0 197.263 0.575 10 0 ACAERN CN1CC[C@H](Nc2nncs2)C1=O 230277209 344630233 /nfs/dbraw/zinc/63/02/33/344630233.db2.gz SDXSUBIQEQAVJY-YFKPBYRVSA-N 0 0 198.251 0.181 10 0 ACAERN CN1CC[C@@H](Nc2nncs2)C1=O 230277206 344630242 /nfs/dbraw/zinc/63/02/42/344630242.db2.gz SDXSUBIQEQAVJY-RXMQYKEDSA-N 0 0 198.251 0.181 10 0 ACAERN CN1CC[C@H](Nc2ncns2)C1=O 230344378 344631295 /nfs/dbraw/zinc/63/12/95/344631295.db2.gz SOFNVHHWRRZVLN-YFKPBYRVSA-N 0 0 198.251 0.181 10 0 ACAERN CONC(=O)c1ccc(O)cc1C 230321483 344630977 /nfs/dbraw/zinc/63/09/77/344630977.db2.gz RYDHURQSAMYUEC-UHFFFAOYSA-N 0 0 181.191 0.992 10 0 ACAERN CO[C@H]1CCCN(C(N)=S)C1 230306207 344631005 /nfs/dbraw/zinc/63/10/05/344631005.db2.gz JNLYFYFUSNMHOD-LURJTMIESA-N 0 0 174.269 0.341 10 0 ACAERN CO[C@@H]1CN(C(N)=S)CC[C@@H]1C 230306152 344631018 /nfs/dbraw/zinc/63/10/18/344631018.db2.gz XHMRTRUUWUWXAY-NKWVEPMBSA-N 0 0 188.296 0.587 10 0 ACAERN COC(=O)N[C@H]1CCO[C@H]1C1CC1 230355817 344631293 /nfs/dbraw/zinc/63/12/93/344631293.db2.gz HFEURIYQLGGIHI-YUMQZZPRSA-N 0 0 185.223 0.910 10 0 ACAERN C=CC(=O)N1CCC[C@@](C)(O)CC1 230348205 344631349 /nfs/dbraw/zinc/63/13/49/344631349.db2.gz BWBTZFRPWPVWNK-SNVBAGLBSA-N 0 0 183.251 0.936 10 0 ACAERN COC(=O)N1CCC[C@](C)(O)CC1 230348539 344631371 /nfs/dbraw/zinc/63/13/71/344631371.db2.gz FQWMPNWIDQZNCZ-VIFPVBQESA-N 0 0 187.239 0.990 10 0 ACAERN COC(=O)N[C@H]1CCO[C@@H]1C1CC1 230355809 344631387 /nfs/dbraw/zinc/63/13/87/344631387.db2.gz HFEURIYQLGGIHI-JGVFFNPUSA-N 0 0 185.223 0.910 10 0 ACAERN Cc1nc(CNc2ncns2)no1 230344285 344631482 /nfs/dbraw/zinc/63/14/82/344631482.db2.gz DWSAPLTZYUYNKH-UHFFFAOYSA-N 0 0 197.223 0.842 10 0 ACAERN COC(=O)N1CCC[C@@](C)(O)CC1 230348538 344631519 /nfs/dbraw/zinc/63/15/19/344631519.db2.gz FQWMPNWIDQZNCZ-SECBINFHSA-N 0 0 187.239 0.990 10 0 ACAERN CN1CC[C@@H](Nc2ncns2)C1=O 230344375 344631603 /nfs/dbraw/zinc/63/16/03/344631603.db2.gz SOFNVHHWRRZVLN-RXMQYKEDSA-N 0 0 198.251 0.181 10 0 ACAERN C=CC(=O)N1CCC[C@](C)(O)CC1 230348208 344631534 /nfs/dbraw/zinc/63/15/34/344631534.db2.gz BWBTZFRPWPVWNK-JTQLQIEISA-N 0 0 183.251 0.936 10 0 ACAERN C[C@]1(O)CCCN(N)CC1 230384554 344633278 /nfs/dbraw/zinc/63/32/78/344633278.db2.gz KYXGHDDSHBYGJE-ZETCQYMHSA-N 0 0 144.218 0.097 10 0 ACAERN C[C@@]1(O)CCCN(N)CC1 230384552 344633531 /nfs/dbraw/zinc/63/35/31/344633531.db2.gz KYXGHDDSHBYGJE-SSDOTTSWSA-N 0 0 144.218 0.097 10 0 ACAERN C=CC(=O)NCC(C)(C)C(=O)NC 230387378 344633625 /nfs/dbraw/zinc/63/36/25/344633625.db2.gz PACICBUTWVLCPW-UHFFFAOYSA-N 0 0 184.239 0.061 10 0 ACAERN Nc1ccccc1Cn1cn[nH]c1=O 230390908 344633844 /nfs/dbraw/zinc/63/38/44/344633844.db2.gz KBJIBLPNDHKQJF-UHFFFAOYSA-N 0 0 190.206 0.202 10 0 ACAERN Cc1cc(N)ccc1-n1cn[nH]c1=O 230390755 344633883 /nfs/dbraw/zinc/63/38/83/344633883.db2.gz UNZWODLSBALOSU-UHFFFAOYSA-N 0 0 190.206 0.451 10 0 ACAERN Nc1ccc(-n2cn[nH]c2=O)cc1F 230390985 344633937 /nfs/dbraw/zinc/63/39/37/344633937.db2.gz LVYKMEUGXXSXMM-UHFFFAOYSA-N 0 0 194.169 0.282 10 0 ACAERN O=c1[nH]ncn1[C@@H]1CCCC[C@H]1O 230394462 344634477 /nfs/dbraw/zinc/63/44/77/344634477.db2.gz FNPGDISIVXNYNN-RNFRBKRXSA-N 0 0 183.211 0.047 10 0 ACAERN O=c1[nH]ncn1[C@H]1CCCC[C@H]1O 230394464 344634490 /nfs/dbraw/zinc/63/44/90/344634490.db2.gz FNPGDISIVXNYNN-NKWVEPMBSA-N 0 0 183.211 0.047 10 0 ACAERN O=c1[nH]ncn1C1CCC(O)CC1 230394417 344634541 /nfs/dbraw/zinc/63/45/41/344634541.db2.gz UPMGLXAIDJATME-UHFFFAOYSA-N 0 0 183.211 0.047 10 0 ACAERN Cc1cc(O)ccc1-n1cn[nH]c1=O 230394340 344634590 /nfs/dbraw/zinc/63/45/90/344634590.db2.gz RWYFOZIUPPKKAM-UHFFFAOYSA-N 0 0 191.190 0.575 10 0 ACAERN O=c1[nH]ncn1[C@H]1CCCC[C@@H]1O 230394460 344634593 /nfs/dbraw/zinc/63/45/93/344634593.db2.gz FNPGDISIVXNYNN-BQBZGAKWSA-N 0 0 183.211 0.047 10 0 ACAERN O=c1[nH]ncn1[C@@H]1CCCC[C@@H]1O 230394457 344634595 /nfs/dbraw/zinc/63/45/95/344634595.db2.gz FNPGDISIVXNYNN-RQJHMYQMSA-N 0 0 183.211 0.047 10 0 ACAERN Cc1c(O)cccc1-n1cn[nH]c1=O 230394346 344634636 /nfs/dbraw/zinc/63/46/36/344634636.db2.gz SXIDKUVFHDRPPK-UHFFFAOYSA-N 0 0 191.190 0.575 10 0 ACAERN O=c1[nH]ncn1-c1cccc(O)c1 230394329 344634645 /nfs/dbraw/zinc/63/46/45/344634645.db2.gz PNVWAYYVMGGFQH-UHFFFAOYSA-N 0 0 177.163 0.266 10 0 ACAERN Cc1ncnc(N2CC(C)(O)C2)c1F 230405156 344634902 /nfs/dbraw/zinc/63/49/02/344634902.db2.gz FCINANLQTBILHG-UHFFFAOYSA-N 0 0 197.213 0.495 10 0 ACAERN O=C1CCC(n2cn[nH]c2=O)CC1 230395748 344635203 /nfs/dbraw/zinc/63/52/03/344635203.db2.gz NKASEDJAOHHJES-UHFFFAOYSA-N 0 0 181.195 0.256 10 0 ACAERN O=Cc1cccc(-n2cn[nH]c2=O)c1 230395757 344635222 /nfs/dbraw/zinc/63/52/22/344635222.db2.gz FYLMFNIEVAAEJH-UHFFFAOYSA-N 0 0 189.174 0.373 10 0 ACAERN C[C@H](Nc1ncns1)c1nc[nH]n1 230430752 344636038 /nfs/dbraw/zinc/63/60/38/344636038.db2.gz MXJWABZILHRADE-BYPYZUCNSA-N 0 0 196.239 0.829 10 0 ACAERN C[C@@H](NC1CC1)c1nc[nH]n1 230424267 344636053 /nfs/dbraw/zinc/63/60/53/344636053.db2.gz ISLLHJXFHZRGMY-RXMQYKEDSA-N 0 0 152.201 0.618 10 0 ACAERN C[C@H]1CC[C@H](CNC(=S)NN)C1 230436440 344636063 /nfs/dbraw/zinc/63/60/63/344636063.db2.gz BCWHCRJBECDNCS-BQBZGAKWSA-N 0 0 187.312 0.760 10 0 ACAERN C[C@@H](Nc1nncs1)c1nc[nH]n1 230430785 344636141 /nfs/dbraw/zinc/63/61/41/344636141.db2.gz PIJWWFJSZGSQOS-SCSAIBSYSA-N 0 0 196.239 0.829 10 0 ACAERN C[C@H]1CC[C@@H](CNC(=S)NN)C1 230436436 344636155 /nfs/dbraw/zinc/63/61/55/344636155.db2.gz BCWHCRJBECDNCS-NKWVEPMBSA-N 0 0 187.312 0.760 10 0 ACAERN C[C@H](NC1CC1)c1nc[nH]n1 230424270 344636177 /nfs/dbraw/zinc/63/61/77/344636177.db2.gz ISLLHJXFHZRGMY-YFKPBYRVSA-N 0 0 152.201 0.618 10 0 ACAERN C[C@H](Nc1nncs1)c1nc[nH]n1 230430787 344636225 /nfs/dbraw/zinc/63/62/25/344636225.db2.gz PIJWWFJSZGSQOS-BYPYZUCNSA-N 0 0 196.239 0.829 10 0 ACAERN C[C@@H]1CC[C@H](CNC(=S)NN)C1 230436438 344636256 /nfs/dbraw/zinc/63/62/56/344636256.db2.gz BCWHCRJBECDNCS-RQJHMYQMSA-N 0 0 187.312 0.760 10 0 ACAERN C[C@@H](Nc1ncns1)c1nc[nH]n1 230430750 344636302 /nfs/dbraw/zinc/63/63/02/344636302.db2.gz MXJWABZILHRADE-SCSAIBSYSA-N 0 0 196.239 0.829 10 0 ACAERN CCN(C(N)=O)c1cccnc1 230441141 344636660 /nfs/dbraw/zinc/63/66/60/344636660.db2.gz HEBWMTUFKOAMEH-UHFFFAOYSA-N 0 0 165.196 0.987 10 0 ACAERN O[C@H]1CON(Cc2ccccc2)C1 230522633 344636990 /nfs/dbraw/zinc/63/69/90/344636990.db2.gz STEDXJIUZBCQPU-SNVBAGLBSA-N 0 0 179.219 0.795 10 0 ACAERN CC(C)(C)[C@H]1CN(C(=O)[O-])CC[NH2+]1 230514084 344637077 /nfs/dbraw/zinc/63/70/77/344637077.db2.gz BPGHSSRWHKKQFL-SSDOTTSWSA-N 0 0 186.255 0.984 10 0 ACAERN CCOC(=O)n1nc2c(n1)CCC2 230536006 344637084 /nfs/dbraw/zinc/63/70/84/344637084.db2.gz IAAVRNKXMOQAFV-UHFFFAOYSA-N 0 0 181.195 0.771 10 0 ACAERN CC(C)(C)[C@@H]1CN(C(=O)[O-])CC[NH2+]1 230514047 344637089 /nfs/dbraw/zinc/63/70/89/344637089.db2.gz BPGHSSRWHKKQFL-ZETCQYMHSA-N 0 0 186.255 0.984 10 0 ACAERN CCOC(=O)[C@H]1CCc2nn(C)nc21 230505935 344637106 /nfs/dbraw/zinc/63/71/06/344637106.db2.gz NIMJUQGYDNBJPC-LURJTMIESA-N 0 0 195.222 0.408 10 0 ACAERN CCOC(=O)[C@@H]1CCc2nn(C)nc21 230505897 344637128 /nfs/dbraw/zinc/63/71/28/344637128.db2.gz NIMJUQGYDNBJPC-ZCFIWIBFSA-N 0 0 195.222 0.408 10 0 ACAERN Cn1[nH]c(-c2ccncn2)nc1=S 230551420 344637202 /nfs/dbraw/zinc/63/72/02/344637202.db2.gz HMVIEQCFMOVFED-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN Nc1cccc(-n2nnnc2Cl)c1 230617419 344637467 /nfs/dbraw/zinc/63/74/67/344637467.db2.gz PAEJQYHPVOXMQQ-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN C[C@@H]1CC[C@@H](Cn2nnnc2N)C1 230605517 344637479 /nfs/dbraw/zinc/63/74/79/344637479.db2.gz NGRSLMVOMYSUPO-RNFRBKRXSA-N 0 0 181.243 0.692 10 0 ACAERN Cn1cc(Nc2nccnc2N)cn1 230617001 344637531 /nfs/dbraw/zinc/63/75/31/344637531.db2.gz KSTNOJKQGFWKOW-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CC(C)Nc1nccnc1N 230612139 344637534 /nfs/dbraw/zinc/63/75/34/344637534.db2.gz GMKPMCSQSARUQF-UHFFFAOYSA-N 0 0 152.201 0.879 10 0 ACAERN Nc1nccnc1NCc1cn[nH]c1 230619993 344637536 /nfs/dbraw/zinc/63/75/36/344637536.db2.gz PJLCCHVDASPBGX-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[C@@H]1CC[C@@H](CN2CNCC2=O)C1 230624932 344637542 /nfs/dbraw/zinc/63/75/42/344637542.db2.gz GJXNNNVYPNRQIM-RKDXNWHRSA-N 0 0 182.267 0.812 10 0 ACAERN C[C@H]1CC[C@H](Cn2nnnc2N)C1 230605568 344637553 /nfs/dbraw/zinc/63/75/53/344637553.db2.gz NGRSLMVOMYSUPO-BQBZGAKWSA-N 0 0 181.243 0.692 10 0 ACAERN CC(C)(CO)Nc1nccnc1N 230616083 344637572 /nfs/dbraw/zinc/63/75/72/344637572.db2.gz QKGMLUYXAGRAQI-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN NC(=O)c1c[nH]c(=O)c(Cl)c1 230561564 344637587 /nfs/dbraw/zinc/63/75/87/344637587.db2.gz IRVCKQAIUBUONB-UHFFFAOYSA-N 0 0 172.571 0.127 10 0 ACAERN C[C@H]1CC[C@@H](Cn2nnnc2N)C1 230605532 344637623 /nfs/dbraw/zinc/63/76/23/344637623.db2.gz NGRSLMVOMYSUPO-NKWVEPMBSA-N 0 0 181.243 0.692 10 0 ACAERN COC1CC(Nc2nccnc2N)C1 230592759 344637667 /nfs/dbraw/zinc/63/76/67/344637667.db2.gz JSGADWWVUXUKJJ-UHFFFAOYSA-N 0 0 194.238 0.648 10 0 ACAERN C[C@@H]1CC[C@H](Cn2nnnc2N)C1 230605552 344637679 /nfs/dbraw/zinc/63/76/79/344637679.db2.gz NGRSLMVOMYSUPO-RQJHMYQMSA-N 0 0 181.243 0.692 10 0 ACAERN C[C@H]1CC[C@@H](CN2CNCC2=O)C1 230624942 344637684 /nfs/dbraw/zinc/63/76/84/344637684.db2.gz GJXNNNVYPNRQIM-DTWKUNHWSA-N 0 0 182.267 0.812 10 0 ACAERN COC(=O)NC1CC(OC)C1 230658643 344637952 /nfs/dbraw/zinc/63/79/52/344637952.db2.gz UPDKFVPOFLOTRY-UHFFFAOYSA-N 0 0 159.185 0.520 10 0 ACAERN CN(c1nccnc1N)C1CC1 230649726 344638176 /nfs/dbraw/zinc/63/81/76/344638176.db2.gz VMWWBQAKSNCZCO-UHFFFAOYSA-N 0 0 164.212 0.657 10 0 ACAERN COC(=O)CN[C@@H](C)c1ncc(C)o1 230642029 344638013 /nfs/dbraw/zinc/63/80/13/344638013.db2.gz ANACFINGJOAKSQ-ZETCQYMHSA-N 0 0 198.222 0.807 10 0 ACAERN Nc1nccnc1NCC1CC(O)C1 230637702 344638072 /nfs/dbraw/zinc/63/80/72/344638072.db2.gz JBCKCUSHQCLHDL-UHFFFAOYSA-N 0 0 194.238 0.242 10 0 ACAERN Nc1nccnc1Nn1cccc1 230637669 344638078 /nfs/dbraw/zinc/63/80/78/344638078.db2.gz PZJXAOIAAKANPY-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN C[C@H]1CC[C@H](CN2CNCC2=O)C1 230624958 344638107 /nfs/dbraw/zinc/63/81/07/344638107.db2.gz GJXNNNVYPNRQIM-IUCAKERBSA-N 0 0 182.267 0.812 10 0 ACAERN CCN(C)c1nccnc1N 230649479 344638110 /nfs/dbraw/zinc/63/81/10/344638110.db2.gz RGASLYIONJBQDF-UHFFFAOYSA-N 0 0 152.201 0.515 10 0 ACAERN COC(=O)CN[C@H](C)c1ncc(C)o1 230642037 344638148 /nfs/dbraw/zinc/63/81/48/344638148.db2.gz ANACFINGJOAKSQ-SSDOTTSWSA-N 0 0 198.222 0.807 10 0 ACAERN CCC(=O)NC1CC(OC)C1 230629861 344638124 /nfs/dbraw/zinc/63/81/24/344638124.db2.gz DQPGAFYSAULYCL-UHFFFAOYSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H]1CC[C@H](CN2CNCC2=O)C1 230624949 344638131 /nfs/dbraw/zinc/63/81/31/344638131.db2.gz GJXNNNVYPNRQIM-BDAKNGLRSA-N 0 0 182.267 0.812 10 0 ACAERN COC1CC(NC(C)=O)C1 230628825 344638135 /nfs/dbraw/zinc/63/81/35/344638135.db2.gz LZGVNNOMSCTXME-UHFFFAOYSA-N 0 0 143.186 0.300 10 0 ACAERN CC(C)N(C)c1nccnc1N 230646381 344638138 /nfs/dbraw/zinc/63/81/38/344638138.db2.gz XOXRAEBNHOITRC-UHFFFAOYSA-N 0 0 166.228 0.903 10 0 ACAERN CC(C)Oc1nccnc1N 230670351 344638560 /nfs/dbraw/zinc/63/85/60/344638560.db2.gz APZVUEURICXYSJ-UHFFFAOYSA-N 0 0 153.185 0.846 10 0 ACAERN Cc1ncn(-c2nccnc2N)c1C 230677394 344638923 /nfs/dbraw/zinc/63/89/23/344638923.db2.gz KKFHEASDXPMJRT-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1cnn(-c2nccnc2N)c1 230677050 344638944 /nfs/dbraw/zinc/63/89/44/344638944.db2.gz OTXYZNLZDIXTLU-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nccn1-c1nccnc1N 230676993 344639028 /nfs/dbraw/zinc/63/90/28/344639028.db2.gz NYAZEUAZCUBGCI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Nc1nccnc1O[C@H]1CCOC1 230674777 344639062 /nfs/dbraw/zinc/63/90/62/344639062.db2.gz UMQGODVGXOXSPN-LURJTMIESA-N 0 0 181.195 0.227 10 0 ACAERN Nc1nccnc1-n1cc(Cl)cn1 230677091 344639075 /nfs/dbraw/zinc/63/90/75/344639075.db2.gz IYNXGFQSFMGVFV-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Cc1nc(C)n(-c2nccnc2N)n1 230677187 344639087 /nfs/dbraw/zinc/63/90/87/344639087.db2.gz QIZSDZPLAFFSON-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN Cn1cc(Oc2nccnc2N)cn1 230676501 344639108 /nfs/dbraw/zinc/63/91/08/344639108.db2.gz DHIPQZUJLUVKAM-UHFFFAOYSA-N 0 0 191.194 0.585 10 0 ACAERN Nc1nccnc1OC1CCC1 230673689 344639173 /nfs/dbraw/zinc/63/91/73/344639173.db2.gz HJJWRUPKBXDPCT-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN Nc1nccnc1O[C@@H]1CCOC1 230674773 344639175 /nfs/dbraw/zinc/63/91/75/344639175.db2.gz UMQGODVGXOXSPN-ZCFIWIBFSA-N 0 0 181.195 0.227 10 0 ACAERN Nc1nccnc1OCC(F)F 230675948 344639235 /nfs/dbraw/zinc/63/92/35/344639235.db2.gz HCALTEGTIZHQEZ-UHFFFAOYSA-N 0 0 175.138 0.703 10 0 ACAERN Cc1cc(C)n(-c2nccnc2N)n1 230676970 344639241 /nfs/dbraw/zinc/63/92/41/344639241.db2.gz MJIISRIXYUACGM-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@H]1CCC[C@@H]1CNC(=S)NN 230698879 344639446 /nfs/dbraw/zinc/63/94/46/344639446.db2.gz TXYYMXMITGCEMQ-NKWVEPMBSA-N 0 0 187.312 0.760 10 0 ACAERN Nc1nccnc1Sc1nc[nH]n1 230678897 344639522 /nfs/dbraw/zinc/63/95/22/344639522.db2.gz GZDQSKVKJNMLDI-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN N#CNCC(F)(F)C(F)F 230697617 344639523 /nfs/dbraw/zinc/63/95/23/344639523.db2.gz WIYBIJQZMVJJPQ-UHFFFAOYSA-N 0 0 156.082 0.957 10 0 ACAERN NC(=S)NCC(F)(F)C(F)F 230687805 344639525 /nfs/dbraw/zinc/63/95/25/344639525.db2.gz JCYFUXLTMQBQPA-UHFFFAOYSA-N 0 0 190.165 0.720 10 0 ACAERN C[C@H]1CCC[C@H]1CNC(=S)NN 230698885 344639582 /nfs/dbraw/zinc/63/95/82/344639582.db2.gz TXYYMXMITGCEMQ-BQBZGAKWSA-N 0 0 187.312 0.760 10 0 ACAERN Nc1nccnc1SC1COC1 230681883 344639585 /nfs/dbraw/zinc/63/95/85/344639585.db2.gz SGBIINTURRZOKV-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN CNC(=S)NC1CC(OC)C1 230688321 344639631 /nfs/dbraw/zinc/63/96/31/344639631.db2.gz HCSCFMSDJVSFBF-UHFFFAOYSA-N 0 0 174.269 0.258 10 0 ACAERN C[C@@H]1CCC[C@@H]1CNC(=S)NN 230698874 344639664 /nfs/dbraw/zinc/63/96/64/344639664.db2.gz TXYYMXMITGCEMQ-RNFRBKRXSA-N 0 0 187.312 0.760 10 0 ACAERN C[C@@H]1CCC[C@H]1CNC(=S)NN 230698882 344639700 /nfs/dbraw/zinc/63/97/00/344639700.db2.gz TXYYMXMITGCEMQ-RQJHMYQMSA-N 0 0 187.312 0.760 10 0 ACAERN CNC(=O)NC1CC(OC)C1 230691642 344639727 /nfs/dbraw/zinc/63/97/27/344639727.db2.gz YCQFZPBPNZQKDU-UHFFFAOYSA-N 0 0 158.201 0.093 10 0 ACAERN NC1(c2ncno2)CC1 230715909 344639893 /nfs/dbraw/zinc/63/98/93/344639893.db2.gz WVZMUKWOQKLFOQ-UHFFFAOYSA-N 0 0 125.131 0.017 10 0 ACAERN CCC[C@](C)(O)CNC#N 230707759 344640203 /nfs/dbraw/zinc/64/02/03/344640203.db2.gz RYWWDRYZRAQCKX-ZETCQYMHSA-N 0 0 142.202 0.608 10 0 ACAERN CCC[C@@](C)(O)CNC#N 230707756 344640206 /nfs/dbraw/zinc/64/02/06/344640206.db2.gz RYWWDRYZRAQCKX-SSDOTTSWSA-N 0 0 142.202 0.608 10 0 ACAERN Nc1ccc(-c2ncno2)nc1 230716473 344640504 /nfs/dbraw/zinc/64/05/04/344640504.db2.gz JCTDSYLCTUNXAG-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Nc1cccnc1-c1ncno1 230716428 344640532 /nfs/dbraw/zinc/64/05/32/344640532.db2.gz AZPYJOOQWFEJJS-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN NC1(c2ncno2)CCOCC1 230716978 344640587 /nfs/dbraw/zinc/64/05/87/344640587.db2.gz CBBRVXJXYJGIEU-UHFFFAOYSA-N 0 0 169.184 0.034 10 0 ACAERN Nc1cccc(-c2ncno2)n1 230716600 344640635 /nfs/dbraw/zinc/64/06/35/344640635.db2.gz AEHSWWUQSSIEOE-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN C[C@H]1CCC[C@@H]1Cn1nnnc1N 230719685 344640916 /nfs/dbraw/zinc/64/09/16/344640916.db2.gz HQLCIVYHKBJSOR-NKWVEPMBSA-N 0 0 181.243 0.692 10 0 ACAERN C[C@H]1CCC[C@H]1CN1CNCC1=O 230723326 344640942 /nfs/dbraw/zinc/64/09/42/344640942.db2.gz IKQJDVRVFDQCKL-IUCAKERBSA-N 0 0 182.267 0.812 10 0 ACAERN C[C@@H]1CCC[C@@H]1CN1CNCC1=O 230723318 344640984 /nfs/dbraw/zinc/64/09/84/344640984.db2.gz IKQJDVRVFDQCKL-RKDXNWHRSA-N 0 0 182.267 0.812 10 0 ACAERN C[C@@H]1CCC[C@@H]1Cn1nnnc1N 230719683 344641064 /nfs/dbraw/zinc/64/10/64/344641064.db2.gz HQLCIVYHKBJSOR-RNFRBKRXSA-N 0 0 181.243 0.692 10 0 ACAERN C[C@@](N)(c1ncno1)C(F)(F)F 230717307 344641093 /nfs/dbraw/zinc/64/10/93/344641093.db2.gz AVDUHDPDIGLQDH-SCSAIBSYSA-N 0 0 181.117 0.806 10 0 ACAERN C[C@](N)(c1ncno1)C(F)(F)F 230717310 344641134 /nfs/dbraw/zinc/64/11/34/344641134.db2.gz AVDUHDPDIGLQDH-BYPYZUCNSA-N 0 0 181.117 0.806 10 0 ACAERN C[C@H]1CCC[C@@H]1CN1CNCC1=O 230723321 344641140 /nfs/dbraw/zinc/64/11/40/344641140.db2.gz IKQJDVRVFDQCKL-DTWKUNHWSA-N 0 0 182.267 0.812 10 0 ACAERN C[C@@H]1CCC[C@H]1Cn1nnnc1N 230719687 344641151 /nfs/dbraw/zinc/64/11/51/344641151.db2.gz HQLCIVYHKBJSOR-RQJHMYQMSA-N 0 0 181.243 0.692 10 0 ACAERN C[C@H]1CCC[C@H]1Cn1nnnc1N 230719690 344641203 /nfs/dbraw/zinc/64/12/03/344641203.db2.gz HQLCIVYHKBJSOR-BQBZGAKWSA-N 0 0 181.243 0.692 10 0 ACAERN C[C@@H]1CCC[C@H]1CN1CNCC1=O 230723324 344641217 /nfs/dbraw/zinc/64/12/17/344641217.db2.gz IKQJDVRVFDQCKL-BDAKNGLRSA-N 0 0 182.267 0.812 10 0 ACAERN O=C1CCCN1C1(CO)CCOCC1 230740856 344641927 /nfs/dbraw/zinc/64/19/27/344641927.db2.gz PFFUZDGGJHLRSX-UHFFFAOYSA-N 0 0 199.250 0.150 10 0 ACAERN Cn1nccc1CCC(N)=S 230760193 344642626 /nfs/dbraw/zinc/64/26/26/344642626.db2.gz BBDGWGQYPJDVRR-UHFFFAOYSA-N 0 0 169.253 0.639 10 0 ACAERN Cn1nccc1CCNC#N 230781824 344643041 /nfs/dbraw/zinc/64/30/41/344643041.db2.gz SZXYVENCGCOWCV-UHFFFAOYSA-N 0 0 150.185 0.033 10 0 ACAERN Cn1cc(CC[C@@]2(O)CCOC2)cn1 230778370 344643082 /nfs/dbraw/zinc/64/30/82/344643082.db2.gz ZBGUWSKGDZUDMC-SNVBAGLBSA-N 0 0 196.250 0.504 10 0 ACAERN COC(=O)[C@@H](C)n1ncc(C)cc1=O 230764414 344643140 /nfs/dbraw/zinc/64/31/40/344643140.db2.gz FWAIJDHMZVHWEP-SSDOTTSWSA-N 0 0 196.206 0.286 10 0 ACAERN Cn1cc(CC[C@]2(O)CCOC2)cn1 230778373 344643334 /nfs/dbraw/zinc/64/33/34/344643334.db2.gz ZBGUWSKGDZUDMC-JTQLQIEISA-N 0 0 196.250 0.504 10 0 ACAERN O=C([O-])c1ccsc1C1(O)C[NH2+]C1 230805434 344643580 /nfs/dbraw/zinc/64/35/80/344643580.db2.gz FKAJJPBSZVOFFY-UHFFFAOYSA-N 0 0 199.231 0.237 10 0 ACAERN CC1=CCCN(C(N)=O)C1 230808869 344643766 /nfs/dbraw/zinc/64/37/66/344643766.db2.gz BTWFCYVTOKVAPQ-UHFFFAOYSA-N 0 0 140.186 0.717 10 0 ACAERN O=C([O-])c1ccoc1[C@@]1(O)CC[NH2+]C1 230802935 344643853 /nfs/dbraw/zinc/64/38/53/344643853.db2.gz QAEWNJGYZUDFAU-SECBINFHSA-N 0 0 197.190 0.159 10 0 ACAERN CNC(=O)N1CCC=C(C)C1 230808866 344643918 /nfs/dbraw/zinc/64/39/18/344643918.db2.gz BXTZNNHQQAWITB-UHFFFAOYSA-N 0 0 154.213 0.978 10 0 ACAERN O=C([O-])c1ccoc1[C@]1(O)CC[NH2+]C1 230802938 344643957 /nfs/dbraw/zinc/64/39/57/344643957.db2.gz QAEWNJGYZUDFAU-VIFPVBQESA-N 0 0 197.190 0.159 10 0 ACAERN O=C(NCCF)c1ccnnc1 230826171 344644200 /nfs/dbraw/zinc/64/42/00/344644200.db2.gz AJKGDKXBESZBCC-UHFFFAOYSA-N 0 0 169.159 0.176 10 0 ACAERN CC1=CCC[N@H+](C[C@@H](N)C(=O)[O-])C1 230884519 344644343 /nfs/dbraw/zinc/64/43/43/344644343.db2.gz ICTBUDQFKQFOQP-MRVPVSSYSA-N 0 0 184.239 0.050 10 0 ACAERN CC1=CCC[N@H+](C[C@H](N)C(=O)[O-])C1 230884523 344644476 /nfs/dbraw/zinc/64/44/76/344644476.db2.gz ICTBUDQFKQFOQP-QMMMGPOBSA-N 0 0 184.239 0.050 10 0 ACAERN Nc1nccnc1N1CCC[C@@H]1CO 230903439 344644607 /nfs/dbraw/zinc/64/46/07/344644607.db2.gz HHRVMUAFIYVXEB-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN CC(C)(CNc1cccnn1)C(N)=O 230900216 344644699 /nfs/dbraw/zinc/64/46/99/344644699.db2.gz MWIKDMPPZCCUGQ-UHFFFAOYSA-N 0 0 194.238 0.400 10 0 ACAERN Nc1nccnc1N1CCC[C@H]1CO 230903444 344644731 /nfs/dbraw/zinc/64/47/31/344644731.db2.gz HHRVMUAFIYVXEB-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1ncc[nH]c1=O 230906030 344645011 /nfs/dbraw/zinc/64/50/11/344645011.db2.gz OKMZWRFEHZUZTQ-RQJHMYQMSA-N 0 0 179.223 0.980 10 0 ACAERN Cc1nc(CNc2cnccn2)no1 230906320 344645044 /nfs/dbraw/zinc/64/50/44/344645044.db2.gz BOUZNGKZYMORQO-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN O=c1[nH]ccnc1N[C@@H]1CCSC1 230919575 344645108 /nfs/dbraw/zinc/64/51/08/344645108.db2.gz YLRMGXBVPASEEV-ZCFIWIBFSA-N 0 0 197.263 0.687 10 0 ACAERN Nc1nccnc1N[C@@H]1CCSC1 230919491 344645116 /nfs/dbraw/zinc/64/51/16/344645116.db2.gz DKMCMGUKMHTKGZ-ZCFIWIBFSA-N 0 0 196.279 0.976 10 0 ACAERN COC[C@H](CCO)Nc1cccnn1 230907819 344645122 /nfs/dbraw/zinc/64/51/22/344645122.db2.gz ZEYIIFPSERZEED-QMMMGPOBSA-N 0 0 197.238 0.286 10 0 ACAERN Nc1nccnc1N[C@H]1CCSC1 230919495 344645125 /nfs/dbraw/zinc/64/51/25/344645125.db2.gz DKMCMGUKMHTKGZ-LURJTMIESA-N 0 0 196.279 0.976 10 0 ACAERN Nc1cncc(N[C@H]2CCSC2)n1 230919502 344645151 /nfs/dbraw/zinc/64/51/51/344645151.db2.gz BTVJMMRTLOMFGL-LURJTMIESA-N 0 0 196.279 0.976 10 0 ACAERN O=c1[nH]ccnc1N[C@H]1CCSC1 230919577 344645153 /nfs/dbraw/zinc/64/51/53/344645153.db2.gz YLRMGXBVPASEEV-LURJTMIESA-N 0 0 197.263 0.687 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1ncc[nH]c1=O 230906034 344645175 /nfs/dbraw/zinc/64/51/75/344645175.db2.gz OKMZWRFEHZUZTQ-BQBZGAKWSA-N 0 0 179.223 0.980 10 0 ACAERN Nc1cncc(N[C@@H]2CCSC2)n1 230919499 344645203 /nfs/dbraw/zinc/64/52/03/344645203.db2.gz BTVJMMRTLOMFGL-ZCFIWIBFSA-N 0 0 196.279 0.976 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1ncc[nH]c1=O 230906037 344645355 /nfs/dbraw/zinc/64/53/55/344645355.db2.gz OKMZWRFEHZUZTQ-RNFRBKRXSA-N 0 0 179.223 0.980 10 0 ACAERN COC[C@@H](CCO)Nc1cccnn1 230907815 344645390 /nfs/dbraw/zinc/64/53/90/344645390.db2.gz ZEYIIFPSERZEED-MRVPVSSYSA-N 0 0 197.238 0.286 10 0 ACAERN Cc1nn(C)cc1NCC(C)(C)O 230932984 344645559 /nfs/dbraw/zinc/64/55/59/344645559.db2.gz JGWJFELDDBZFBK-UHFFFAOYSA-N 0 0 183.255 0.911 10 0 ACAERN CNc1nnc(CC(C)(C)OC)n1C 230931210 344645583 /nfs/dbraw/zinc/64/55/83/344645583.db2.gz PBZICXCNRLHLPO-UHFFFAOYSA-N 0 0 198.270 0.824 10 0 ACAERN COC(C)(C)c1nnc(C)[nH]1 230939189 344645594 /nfs/dbraw/zinc/64/55/94/344645594.db2.gz OKRWJJYUHDWOGW-UHFFFAOYSA-N 0 0 155.201 0.995 10 0 ACAERN COC(C)(C)C(=O)N1CCCC(=O)C1 230938088 344645629 /nfs/dbraw/zinc/64/56/29/344645629.db2.gz UPCAPIJDTYDJPR-UHFFFAOYSA-N 0 0 199.250 0.603 10 0 ACAERN CNC(=O)CC(C)(C)OC 230939976 344645656 /nfs/dbraw/zinc/64/56/56/344645656.db2.gz IEBJRRDFTMFZTQ-UHFFFAOYSA-N 0 0 145.202 0.548 10 0 ACAERN COC(C)(C)Cc1nc(N)nc(N)n1 230931262 344645666 /nfs/dbraw/zinc/64/56/66/344645666.db2.gz AMXJKLPFVOQYPB-UHFFFAOYSA-N 0 0 197.242 0.004 10 0 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/nfs/dbraw/zinc/64/85/34/344648534.db2.gz ZCNHVSLWGGPSJN-MRVPVSSYSA-N 0 0 181.191 0.137 10 0 ACAERN COc1ccc(N[C@H](C)CO)nc1 231137472 344648545 /nfs/dbraw/zinc/64/85/45/344648545.db2.gz CGFNXILOGZBRMI-SSDOTTSWSA-N 0 0 182.223 0.883 10 0 ACAERN COc1ccc(N[C@@H](C)CO)nc1 231137454 344648795 /nfs/dbraw/zinc/64/87/95/344648795.db2.gz CGFNXILOGZBRMI-ZETCQYMHSA-N 0 0 182.223 0.883 10 0 ACAERN CC(=O)c1c(O)cc(C)n(C)c1=O 231158932 344648893 /nfs/dbraw/zinc/64/88/93/344648893.db2.gz ZCNHVSLWGGPSJN-QMMMGPOBSA-N 0 0 181.191 0.137 10 0 ACAERN C[C@H](O)[C@@H](C)SCC(=O)N(C)C 231188237 344649550 /nfs/dbraw/zinc/64/95/50/344649550.db2.gz YQBPNYNKOFNNHA-NKWVEPMBSA-N 0 0 191.296 0.577 10 0 ACAERN C[C@H](SCC(=O)N(C)C)[C@@H](C)O 231188250 344649621 /nfs/dbraw/zinc/64/96/21/344649621.db2.gz YQBPNYNKOFNNHA-RQJHMYQMSA-N 0 0 191.296 0.577 10 0 ACAERN Clc1cnc(Cn2cncn2)cn1 231285375 344649893 /nfs/dbraw/zinc/64/98/93/344649893.db2.gz DMTUAELDIUSWTC-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN 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344652329 /nfs/dbraw/zinc/65/23/29/344652329.db2.gz GPWOOBCIAQGRRK-BQBZGAKWSA-N 0 0 146.186 0.520 10 0 ACAERN O=C(N[C@H]1CCSC1)n1ccnc1 231376079 344652362 /nfs/dbraw/zinc/65/23/62/344652362.db2.gz XWCFUPULIHLIGL-ZETCQYMHSA-N 0 0 197.263 0.946 10 0 ACAERN O=C(N[C@@H]1CCSC1)n1ccnc1 231376061 344652436 /nfs/dbraw/zinc/65/24/36/344652436.db2.gz XWCFUPULIHLIGL-SSDOTTSWSA-N 0 0 197.263 0.946 10 0 ACAERN CC(=O)NC1(C)OCC(C)(C)CO1 231370049 344652472 /nfs/dbraw/zinc/65/24/72/344652472.db2.gz OVZLVTGRCRQBRR-UHFFFAOYSA-N 0 0 187.239 0.869 10 0 ACAERN O=C1NC(=O)N2CCCCCC[C@H]12 231390839 344652620 /nfs/dbraw/zinc/65/26/20/344652620.db2.gz BSNPVQDLEMOYMW-SSDOTTSWSA-N 0 0 182.223 0.871 10 0 ACAERN O=C1NC(=O)N2CCCCCC[C@@H]12 231390806 344652709 /nfs/dbraw/zinc/65/27/09/344652709.db2.gz BSNPVQDLEMOYMW-ZETCQYMHSA-N 0 0 182.223 0.871 10 0 ACAERN CO[C@@H]1C[C@H](CCCO)CC[C@@H]1O 231385080 344652783 /nfs/dbraw/zinc/65/27/83/344652783.db2.gz RRVBALAMNRWQRS-KXUCPTDWSA-N 0 0 188.267 0.935 10 0 ACAERN 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0.076 10 0 ACAERN Cc1nc(CNC(=O)NC2CC2)no1 231406359 344653191 /nfs/dbraw/zinc/65/31/91/344653191.db2.gz RAGXMTIHVOEVOO-UHFFFAOYSA-N 0 0 196.210 0.340 10 0 ACAERN CS[C@H]1CCC[C@@H]1NC(N)=O 231408314 344653219 /nfs/dbraw/zinc/65/32/19/344653219.db2.gz IPYQAVMPKDNIJW-WDSKDSINSA-N 0 0 174.269 0.939 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@@H]1CO 231406681 344653224 /nfs/dbraw/zinc/65/32/24/344653224.db2.gz GHDLCSONMCBLQR-RQJHMYQMSA-N 0 0 172.228 0.076 10 0 ACAERN CS[C@@H]1CCC[C@@H]1NC(N)=O 231408286 344653247 /nfs/dbraw/zinc/65/32/47/344653247.db2.gz IPYQAVMPKDNIJW-NTSWFWBYSA-N 0 0 174.269 0.939 10 0 ACAERN Nc1ccc(N[C@@H]2CCSC2)nn1 231441652 344653376 /nfs/dbraw/zinc/65/33/76/344653376.db2.gz JBPFPACGGYMHNP-ZCFIWIBFSA-N 0 0 196.279 0.976 10 0 ACAERN O=C1CN([C@H]2CCSC2)C(=O)N1 231440164 344653383 /nfs/dbraw/zinc/65/33/83/344653383.db2.gz RUQXAJAWQNZJJD-YFKPBYRVSA-N 0 0 186.236 0.044 10 0 ACAERN C[C@H](CCO)n1cncn1 231443406 344653400 /nfs/dbraw/zinc/65/34/00/344653400.db2.gz 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/nfs/dbraw/zinc/65/36/26/344653626.db2.gz JBPFPACGGYMHNP-LURJTMIESA-N 0 0 196.279 0.976 10 0 ACAERN Nc1ccnc(N[C@@H]2CCSC2)n1 231442028 344653638 /nfs/dbraw/zinc/65/36/38/344653638.db2.gz APUTYPIFBAZBDS-ZCFIWIBFSA-N 0 0 196.279 0.976 10 0 ACAERN O=C1NCCN1[C@H]1CCSC1 231456843 344653641 /nfs/dbraw/zinc/65/36/41/344653641.db2.gz PTVMOWXCCLDJTO-LURJTMIESA-N 0 0 172.253 0.517 10 0 ACAERN OCc1nncn1[C@H]1CCSC1 231456742 344653643 /nfs/dbraw/zinc/65/36/43/344653643.db2.gz KNOFTQRYFSVZHM-LURJTMIESA-N 0 0 185.252 0.448 10 0 ACAERN Nc1nc(N[C@@H]2CCSC2)n[nH]1 231439589 344653662 /nfs/dbraw/zinc/65/36/62/344653662.db2.gz GPLCPKOIEJLTKV-SCSAIBSYSA-N 0 0 185.256 0.304 10 0 ACAERN Nc1cnc(N[C@H]2CCSC2)cn1 231441889 344653682 /nfs/dbraw/zinc/65/36/82/344653682.db2.gz TVZLBVQGTKYNOS-LURJTMIESA-N 0 0 196.279 0.976 10 0 ACAERN O=C1CN([C@@H]2CCSC2)C(=O)N1 231440137 344653689 /nfs/dbraw/zinc/65/36/89/344653689.db2.gz RUQXAJAWQNZJJD-RXMQYKEDSA-N 0 0 186.236 0.044 10 0 ACAERN C[C@@H](CCO)n1cncn1 231443383 344653696 /nfs/dbraw/zinc/65/36/96/344653696.db2.gz VILNNYDHLIJJBC-LURJTMIESA-N 0 0 141.174 0.222 10 0 ACAERN O=C1NCCCN1[C@@H]1CCSC1 231456873 344653859 /nfs/dbraw/zinc/65/38/59/344653859.db2.gz CTMSOACRNFLRPL-SSDOTTSWSA-N 0 0 186.280 0.907 10 0 ACAERN O=C1NCCCN1[C@H]1CCSC1 231456900 344653864 /nfs/dbraw/zinc/65/38/64/344653864.db2.gz CTMSOACRNFLRPL-ZETCQYMHSA-N 0 0 186.280 0.907 10 0 ACAERN O=C1N[C@H](O)COc2ccccc21 231545358 344654092 /nfs/dbraw/zinc/65/40/92/344654092.db2.gz MHGMEZRJEJSCSD-MRVPVSSYSA-N 0 0 179.175 0.127 10 0 ACAERN CNC1Oc2ccccc2O1 231553551 344654115 /nfs/dbraw/zinc/65/41/15/344654115.db2.gz OSEQAAAEFIHFKD-UHFFFAOYSA-N 0 0 151.165 0.961 10 0 ACAERN CNC(=O)C=Cc1c[nH]cn1 231559796 344654166 /nfs/dbraw/zinc/65/41/66/344654166.db2.gz XPLUVVHVBQZZII-NSCUHMNNSA-N 0 0 151.169 0.169 10 0 ACAERN CCSCCC[C@H](O)CO 231557027 344654193 /nfs/dbraw/zinc/65/41/93/344654193.db2.gz KKYRSKOPIUNZNY-ZETCQYMHSA-N 0 0 164.270 0.873 10 0 ACAERN CCSCCC[C@@H](O)CO 231557042 344654282 /nfs/dbraw/zinc/65/42/82/344654282.db2.gz KKYRSKOPIUNZNY-SSDOTTSWSA-N 0 0 164.270 0.873 10 0 ACAERN O=C1N[C@@H](O)COc2ccccc21 231545379 344654285 /nfs/dbraw/zinc/65/42/85/344654285.db2.gz MHGMEZRJEJSCSD-QMMMGPOBSA-N 0 0 179.175 0.127 10 0 ACAERN NN=c1ncc2sccc2[nH]1 231511524 344654297 /nfs/dbraw/zinc/65/42/97/344654297.db2.gz IBCGOAOODZMJHU-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN CSC1(CNC=O)CC1 235094930 344732952 /nfs/dbraw/zinc/73/29/52/344732952.db2.gz DCRVOSZLTDIWRW-UHFFFAOYSA-N 0 0 145.227 0.628 10 0 ACAERN COC(=O)CSc1cccnn1 231565298 344654525 /nfs/dbraw/zinc/65/45/25/344654525.db2.gz NCSRLBAXCFYEGQ-UHFFFAOYSA-N 0 0 184.220 0.742 10 0 ACAERN CCn1c(=O)[nH]c(=O)c2ccsc21 231609664 344654838 /nfs/dbraw/zinc/65/48/38/344654838.db2.gz ASMIAPCOQULGEO-UHFFFAOYSA-N 0 0 196.231 0.771 10 0 ACAERN Cc1cnc(CNC#N)o1 231651367 344655497 /nfs/dbraw/zinc/65/54/97/344655497.db2.gz XQVKYCBEWFXZMQ-UHFFFAOYSA-N 0 0 137.142 0.554 10 0 ACAERN Cc1nc(CNC#N)oc1C 231651509 344655528 /nfs/dbraw/zinc/65/55/28/344655528.db2.gz RBOCJOOOPGDWPG-UHFFFAOYSA-N 0 0 151.169 0.862 10 0 ACAERN Cc1nc(CNC(N)=S)oc1C 231643404 344655566 /nfs/dbraw/zinc/65/55/66/344655566.db2.gz GBNIMIBZNNJNAA-UHFFFAOYSA-N 0 0 185.252 0.625 10 0 ACAERN CCc1cnc(CNC(N)=O)o1 231643575 344655754 /nfs/dbraw/zinc/65/57/54/344655754.db2.gz JRSPYWZEVRGKCC-UHFFFAOYSA-N 0 0 169.184 0.405 10 0 ACAERN Cc1cnc(CNC(N)=S)o1 231643320 344655783 /nfs/dbraw/zinc/65/57/83/344655783.db2.gz LLBZCRDSJKYWBD-UHFFFAOYSA-N 0 0 171.225 0.316 10 0 ACAERN Cc1cnc(CN2CC(=O)CC2=O)o1 231656738 344655959 /nfs/dbraw/zinc/65/59/59/344655959.db2.gz LGEWWTBJGUMRKR-UHFFFAOYSA-N 0 0 194.190 0.284 10 0 ACAERN CCN(C)c1nn(C)cc1N 231656149 344655969 /nfs/dbraw/zinc/65/59/69/344655969.db2.gz FVDKFGQELHZLGU-UHFFFAOYSA-N 0 0 154.217 0.458 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nn(C)cc1N 231658499 344655977 /nfs/dbraw/zinc/65/59/77/344655977.db2.gz XXIKTMXDMMIDNB-FSPLSTOPSA-N 0 0 166.228 0.823 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nn(C)cc1N 231658497 344655983 /nfs/dbraw/zinc/65/59/83/344655983.db2.gz XXIKTMXDMMIDNB-VDTYLAMSSA-N 0 0 166.228 0.823 10 0 ACAERN Cn1cc(N)c(NC2CCOCC2)n1 231656613 344655995 /nfs/dbraw/zinc/65/59/95/344655995.db2.gz WDHIRSIDFQUNGU-UHFFFAOYSA-N 0 0 196.254 0.593 10 0 ACAERN C[C@@H]1CCN(c2nn(C)cc2N)C1 231656813 344655997 /nfs/dbraw/zinc/65/59/97/344655997.db2.gz SVPZXYYWOIGZIO-SSDOTTSWSA-N 0 0 180.255 0.849 10 0 ACAERN C[C@H]1CCN(c2nn(C)cc2N)C1 231656815 344656015 /nfs/dbraw/zinc/65/60/15/344656015.db2.gz SVPZXYYWOIGZIO-ZETCQYMHSA-N 0 0 180.255 0.849 10 0 ACAERN Cn1cc(N)c(NC(C)(C)CO)n1 231656262 344656025 /nfs/dbraw/zinc/65/60/25/344656025.db2.gz QPEODWMVVWIUMU-UHFFFAOYSA-N 0 0 184.243 0.185 10 0 ACAERN CN(c1nn(C)cc1N)C1CC1 231656155 344656026 /nfs/dbraw/zinc/65/60/26/344656026.db2.gz CTLHTQWULSKDBL-UHFFFAOYSA-N 0 0 166.228 0.601 10 0 ACAERN CC(C)N(C)c1nn(C)cc1N 231655315 344656028 /nfs/dbraw/zinc/65/60/28/344656028.db2.gz KYCIAINLRIKXOW-UHFFFAOYSA-N 0 0 168.244 0.847 10 0 ACAERN Cc1cnc(CN2CCC(=O)C2)o1 231656730 344656047 /nfs/dbraw/zinc/65/60/47/344656047.db2.gz IOXDQAMFNHAQDG-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nn(C)cc1N 231658502 344656059 /nfs/dbraw/zinc/65/60/59/344656059.db2.gz XXIKTMXDMMIDNB-IYSWYEEDSA-N 0 0 166.228 0.823 10 0 ACAERN C[C@@H]1CCCN1c1nn(C)cc1N 231656745 344656072 /nfs/dbraw/zinc/65/60/72/344656072.db2.gz PGPPUVQDFVRUGH-SSDOTTSWSA-N 0 0 180.255 0.991 10 0 ACAERN Cn1cc(N)c(N[C@H]2CCCOC2)n1 231659093 344656085 /nfs/dbraw/zinc/65/60/85/344656085.db2.gz AIDOAZRTXVXZDT-ZETCQYMHSA-N 0 0 196.254 0.593 10 0 ACAERN Cn1cc(N)c(NC2CCC2)n1 231658493 344656093 /nfs/dbraw/zinc/65/60/93/344656093.db2.gz PENRFZDSGVJTHW-UHFFFAOYSA-N 0 0 166.228 0.967 10 0 ACAERN Cn1cc(N)c(N2CCSCC2)n1 231655501 344656107 /nfs/dbraw/zinc/65/61/07/344656107.db2.gz KHYHAFVEJNGLDZ-UHFFFAOYSA-N 0 0 198.295 0.556 10 0 ACAERN Cn1cc(N)c(NCC(F)(F)F)n1 231655671 344656110 /nfs/dbraw/zinc/65/61/10/344656110.db2.gz PVAFNMUIHXZZEJ-UHFFFAOYSA-N 0 0 194.160 0.977 10 0 ACAERN Cn1cc(N)c(NCC(C)(C)O)n1 231659845 344656112 /nfs/dbraw/zinc/65/61/12/344656112.db2.gz MGZUNVYQVQKEFW-UHFFFAOYSA-N 0 0 184.243 0.185 10 0 ACAERN C[C@H]1C[C@H]1Nc1nn(C)cc1N 231658506 344656115 /nfs/dbraw/zinc/65/61/15/344656115.db2.gz XXIKTMXDMMIDNB-CAHLUQPWSA-N 0 0 166.228 0.823 10 0 ACAERN C[C@H]1CCCN1c1nn(C)cc1N 231656748 344656120 /nfs/dbraw/zinc/65/61/20/344656120.db2.gz PGPPUVQDFVRUGH-ZETCQYMHSA-N 0 0 180.255 0.991 10 0 ACAERN Cc1cnc(CN2CCC(=O)C2=O)o1 231656723 344656134 /nfs/dbraw/zinc/65/61/34/344656134.db2.gz NPIJWQVUSXYBCX-UHFFFAOYSA-N 0 0 194.190 0.284 10 0 ACAERN CN(C)c1nn(C)cc1N 231655397 344656158 /nfs/dbraw/zinc/65/61/58/344656158.db2.gz IUPRMAKWPCDFMU-UHFFFAOYSA-N 0 0 140.190 0.068 10 0 ACAERN Cn1cc(N)c(N[C@@H]2CCCOC2)n1 231659090 344656160 /nfs/dbraw/zinc/65/61/60/344656160.db2.gz AIDOAZRTXVXZDT-SSDOTTSWSA-N 0 0 196.254 0.593 10 0 ACAERN Cn1cc(N)c(NCC2CC2)n1 231655547 344656192 /nfs/dbraw/zinc/65/61/92/344656192.db2.gz KKGWJKKDBMWPRL-UHFFFAOYSA-N 0 0 166.228 0.824 10 0 ACAERN C[C@H](O)C[C@H](C)Nc1nn(C)cc1N 231661411 344656365 /nfs/dbraw/zinc/65/63/65/344656365.db2.gz AXZRDLJYMTYGNM-BQBZGAKWSA-N 0 0 198.270 0.574 10 0 ACAERN Cn1cc(N)c(N[C@@H]2CCOC2)n1 231660755 344656380 /nfs/dbraw/zinc/65/63/80/344656380.db2.gz NZSWBGLFXDSMMY-ZCFIWIBFSA-N 0 0 182.227 0.203 10 0 ACAERN Cc1nc(C)n(-c2nn(C)cc2N)n1 231662791 344656389 /nfs/dbraw/zinc/65/63/89/344656389.db2.gz XWGOYNWWDFMDHZ-UHFFFAOYSA-N 0 0 192.226 0.200 10 0 ACAERN Cc1ccn(-c2nn(C)cc2N)n1 231662827 344656409 /nfs/dbraw/zinc/65/64/09/344656409.db2.gz QHIRUULKWPETOH-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cn1cc(N)c(N[C@H]2CCOC2)n1 231660759 344656412 /nfs/dbraw/zinc/65/64/12/344656412.db2.gz NZSWBGLFXDSMMY-LURJTMIESA-N 0 0 182.227 0.203 10 0 ACAERN Cn1cc(N)c(N2CCCO2)n1 231661390 344656423 /nfs/dbraw/zinc/65/64/23/344656423.db2.gz IMKZDDVNBMANAL-UHFFFAOYSA-N 0 0 168.200 0.144 10 0 ACAERN Cn1cc(N)c(Sc2nc[nH]n2)n1 231666370 344656434 /nfs/dbraw/zinc/65/64/34/344656434.db2.gz VCYONWABFKHVRT-UHFFFAOYSA-N 0 0 196.239 0.272 10 0 ACAERN CSc1nn(C)cc1N 231666581 344656450 /nfs/dbraw/zinc/65/64/50/344656450.db2.gz DRVSAHDEKQORIJ-UHFFFAOYSA-N 0 0 143.215 0.724 10 0 ACAERN Cn1cc(N)c(-n2cc(Cl)cn2)n1 231662773 344656452 /nfs/dbraw/zinc/65/64/52/344656452.db2.gz VRCGJCJNKMIQOZ-UHFFFAOYSA-N 0 0 197.629 0.841 10 0 ACAERN Cc1c[nH]nc1NC(=O)CN(C)C 231660769 344656453 /nfs/dbraw/zinc/65/64/53/344656453.db2.gz SFDVVDTZADJOGV-UHFFFAOYSA-N 0 0 182.227 0.218 10 0 ACAERN Cn1cc(N)c(NCC(C)(C)CO)n1 231660965 344656471 /nfs/dbraw/zinc/65/64/71/344656471.db2.gz DDHJLVGNHMIZAU-UHFFFAOYSA-N 0 0 198.270 0.433 10 0 ACAERN Cn1ccc(Nc2nn(C)cc2N)n1 231660507 344656509 /nfs/dbraw/zinc/65/65/09/344656509.db2.gz CKOKTKOHSXMLRU-UHFFFAOYSA-N 0 0 192.226 0.479 10 0 ACAERN C[C@@H](C[C@@H](C)O)Nc1nn(C)cc1N 231661407 344656548 /nfs/dbraw/zinc/65/65/48/344656548.db2.gz AXZRDLJYMTYGNM-NKWVEPMBSA-N 0 0 198.270 0.574 10 0 ACAERN Cc1cnc(CN2CN=NC2=S)o1 231665335 344656557 /nfs/dbraw/zinc/65/65/57/344656557.db2.gz OXMNKZBMIGTJQS-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN Cn1cc(N)c(O[C@@H]2CCOC2)n1 231663765 344656560 /nfs/dbraw/zinc/65/65/60/344656560.db2.gz BCCLGYJTBHTCAG-ZCFIWIBFSA-N 0 0 183.211 0.170 10 0 ACAERN Cn1cc(N)c(N[C@H]2CCSC2)n1 231662725 344656567 /nfs/dbraw/zinc/65/65/67/344656567.db2.gz DGWJZGQCZRDGGX-LURJTMIESA-N 0 0 198.295 0.920 10 0 ACAERN Cn1cc(N)c(OC[C@H]2CCOC2)n1 231663694 344656570 /nfs/dbraw/zinc/65/65/70/344656570.db2.gz IQURUVZTVNHCHB-ZETCQYMHSA-N 0 0 197.238 0.418 10 0 ACAERN Cn1cc(N)c(O[C@H]2CCOC2)n1 231663768 344656579 /nfs/dbraw/zinc/65/65/79/344656579.db2.gz BCCLGYJTBHTCAG-LURJTMIESA-N 0 0 183.211 0.170 10 0 ACAERN C[C@@H](O)C[C@@H](C)Nc1nn(C)cc1N 231661402 344656581 /nfs/dbraw/zinc/65/65/81/344656581.db2.gz AXZRDLJYMTYGNM-RNFRBKRXSA-N 0 0 198.270 0.574 10 0 ACAERN Cc1cnn(-c2nn(C)cc2N)c1 231662769 344656586 /nfs/dbraw/zinc/65/65/86/344656586.db2.gz KBDSGCPURRCGEW-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cn1cc(N)c(-n2ccnc2)n1 231662731 344656587 /nfs/dbraw/zinc/65/65/87/344656587.db2.gz SVVFJTDXIRVPPA-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN Cn1cc(N)c(N[C@@H]2CCSC2)n1 231662721 344656594 /nfs/dbraw/zinc/65/65/94/344656594.db2.gz DGWJZGQCZRDGGX-ZCFIWIBFSA-N 0 0 198.295 0.920 10 0 ACAERN Cc1cc(C)n(-c2nn(C)cc2N)n1 231662745 344656603 /nfs/dbraw/zinc/65/66/03/344656603.db2.gz PXLGBERSIQALOJ-UHFFFAOYSA-N 0 0 191.238 0.805 10 0 ACAERN Cc1nccn1-c1nn(C)cc1N 231662741 344656605 /nfs/dbraw/zinc/65/66/05/344656605.db2.gz ZONWUQMJVULCEY-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN Cn1cc(N)c(=S)[nH]1 231666521 344656620 /nfs/dbraw/zinc/65/66/20/344656620.db2.gz WVOPEXQYMFJLMS-UHFFFAOYSA-N 0 0 129.188 0.291 10 0 ACAERN Cn1cc(N)c(SCCO)n1 231666540 344656623 /nfs/dbraw/zinc/65/66/23/344656623.db2.gz KIFDJRXGMJHASA-UHFFFAOYSA-N 0 0 173.241 0.087 10 0 ACAERN C[C@H](O)C[C@@H](C)Nc1nn(C)cc1N 231661405 344656625 /nfs/dbraw/zinc/65/66/25/344656625.db2.gz AXZRDLJYMTYGNM-RQJHMYQMSA-N 0 0 198.270 0.574 10 0 ACAERN CN(c1nn(C)cc1N)C1CCC1 231662150 344656628 /nfs/dbraw/zinc/65/66/28/344656628.db2.gz JCWIYLKKKFPERM-UHFFFAOYSA-N 0 0 180.255 0.991 10 0 ACAERN Cn1cc(N)c(N2CCCCO2)n1 231661396 344656630 /nfs/dbraw/zinc/65/66/30/344656630.db2.gz STEVUKYCOAELMH-UHFFFAOYSA-N 0 0 182.227 0.534 10 0 ACAERN Cn1cc(N)c(NCC(F)F)n1 231660978 344656632 /nfs/dbraw/zinc/65/66/32/344656632.db2.gz AHQKRGIKMWBKPC-UHFFFAOYSA-N 0 0 176.170 0.679 10 0 ACAERN CO[C@@H]1CC[C@H](Nc2nnnn2C)C1 231683083 344656858 /nfs/dbraw/zinc/65/68/58/344656858.db2.gz GAJHNPRVMYXJSK-NKWVEPMBSA-N 0 0 197.242 0.190 10 0 ACAERN CCc1cnc(CNC=O)o1 231685523 344656866 /nfs/dbraw/zinc/65/68/66/344656866.db2.gz UFICLBIOUFPPNR-UHFFFAOYSA-N 0 0 154.169 0.483 10 0 ACAERN Cc1cnc(CNC=O)o1 231685566 344656890 /nfs/dbraw/zinc/65/68/90/344656890.db2.gz VOKHDNKTXHUMJZ-UHFFFAOYSA-N 0 0 140.142 0.229 10 0 ACAERN Cc1cnc(CN2CCNC2=O)o1 231682955 344656910 /nfs/dbraw/zinc/65/69/10/344656910.db2.gz SXPBMRFXBLSOAJ-UHFFFAOYSA-N 0 0 181.195 0.508 10 0 ACAERN Cc1cnc(CN2CC(=O)NC2=O)o1 231682713 344656912 /nfs/dbraw/zinc/65/69/12/344656912.db2.gz NDGLREKHHOUQEV-UHFFFAOYSA-N 0 0 195.178 0.035 10 0 ACAERN Cc1cnc(Cn2cc[nH]c2=O)o1 231682937 344656993 /nfs/dbraw/zinc/65/69/93/344656993.db2.gz PTKDXAFJWASZHG-UHFFFAOYSA-N 0 0 179.179 0.521 10 0 ACAERN CO[C@H]1CC[C@H](Nc2nnnn2C)C1 231683087 344656999 /nfs/dbraw/zinc/65/69/99/344656999.db2.gz GAJHNPRVMYXJSK-BQBZGAKWSA-N 0 0 197.242 0.190 10 0 ACAERN CO[C@H]1CC[C@@H](Nc2nnnn2C)C1 231683080 344657002 /nfs/dbraw/zinc/65/70/02/344657002.db2.gz GAJHNPRVMYXJSK-RQJHMYQMSA-N 0 0 197.242 0.190 10 0 ACAERN COC(C)(C)C(=O)NCC(C)(C)O 231680070 344657013 /nfs/dbraw/zinc/65/70/13/344657013.db2.gz VWLRPJFNIZBNGK-UHFFFAOYSA-N 0 0 189.255 0.299 10 0 ACAERN CO[C@@H]1CC[C@@H](Nc2nnnn2C)C1 231683078 344657032 /nfs/dbraw/zinc/65/70/32/344657032.db2.gz GAJHNPRVMYXJSK-RNFRBKRXSA-N 0 0 197.242 0.190 10 0 ACAERN Cc1nc(CNC=O)oc1C 231685604 344657076 /nfs/dbraw/zinc/65/70/76/344657076.db2.gz KCABBBBSEWNVPW-UHFFFAOYSA-N 0 0 154.169 0.537 10 0 ACAERN CO[C@H]1CC[C@@H](NS(C)(=O)=O)C1 231685929 344657133 /nfs/dbraw/zinc/65/71/33/344657133.db2.gz GOUIVHUNYSFFJY-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN Cn1cc(N)c(SC2COC2)n1 231666750 344657089 /nfs/dbraw/zinc/65/70/89/344657089.db2.gz BINJHLNIYQKNTB-UHFFFAOYSA-N 0 0 185.252 0.493 10 0 ACAERN CO[C@@H]1CC[C@H](NC(C)=O)C1 231687274 344657403 /nfs/dbraw/zinc/65/74/03/344657403.db2.gz ZVKBJAYTPPHXOO-JGVFFNPUSA-N 0 0 157.213 0.690 10 0 ACAERN COCc1csc(=NN)[nH]1 231698815 344657409 /nfs/dbraw/zinc/65/74/09/344657409.db2.gz UXDNPVMMVIKLMT-UHFFFAOYSA-N 0 0 159.214 0.575 10 0 ACAERN COCc1csc(=O)[nH]1 231698395 344657413 /nfs/dbraw/zinc/65/74/13/344657413.db2.gz DHLXUPMEQIUPLT-UHFFFAOYSA-N 0 0 145.183 0.583 10 0 ACAERN COCc1coc(N)n1 231699369 344657428 /nfs/dbraw/zinc/65/74/28/344657428.db2.gz ZNINNJFZFZWZHN-UHFFFAOYSA-N 0 0 128.131 0.403 10 0 ACAERN CO[C@H]1CC[C@H](NC(C)=O)C1 231687278 344657497 /nfs/dbraw/zinc/65/74/97/344657497.db2.gz ZVKBJAYTPPHXOO-YUMQZZPRSA-N 0 0 157.213 0.690 10 0 ACAERN COC[C@@H](O)COCC(C)C 231698916 344657551 /nfs/dbraw/zinc/65/75/51/344657551.db2.gz GWXMHHQBXMYGBE-MRVPVSSYSA-N 0 0 162.229 0.666 10 0 ACAERN O=C1CCN(Cc2csc(=O)[nH]2)C1 231706274 344657802 /nfs/dbraw/zinc/65/78/02/344657802.db2.gz TVKYDMRORAEYPJ-UHFFFAOYSA-N 0 0 198.247 0.211 10 0 ACAERN N#CNCc1csc(=O)[nH]1 231703724 344657864 /nfs/dbraw/zinc/65/78/64/344657864.db2.gz ICAPDWDCCAXXBI-UHFFFAOYSA-N 0 0 155.182 0.007 10 0 ACAERN CNC(=S)NCc1cc[nH]c1 231722105 344658124 /nfs/dbraw/zinc/65/81/24/344658124.db2.gz NPGUCAZPEGPHPW-UHFFFAOYSA-N 0 0 169.253 0.609 10 0 ACAERN CNC(=O)NCc1cc[nH]c1 231722149 344658155 /nfs/dbraw/zinc/65/81/55/344658155.db2.gz UJQVBJKCOWQTBR-UHFFFAOYSA-N 0 0 153.185 0.444 10 0 ACAERN O=C(NCc1cc[nH]c1)[C@@H]1CCOC1 231727096 344658161 /nfs/dbraw/zinc/65/81/61/344658161.db2.gz INRBMYWCVUYTEE-SECBINFHSA-N 0 0 194.234 0.667 10 0 ACAERN CCNC(=O)NCc1cc[nH]c1 231722161 344658226 /nfs/dbraw/zinc/65/82/26/344658226.db2.gz KVZQEOYHLFXWDS-UHFFFAOYSA-N 0 0 167.212 0.834 10 0 ACAERN O=C(NCc1cc[nH]c1)c1cn[nH]n1 231725667 344658236 /nfs/dbraw/zinc/65/82/36/344658236.db2.gz GUNWACGHLUOSTQ-UHFFFAOYSA-N 0 0 191.194 0.063 10 0 ACAERN C=CC(=O)NCc1cc[nH]c1 231721977 344658262 /nfs/dbraw/zinc/65/82/62/344658262.db2.gz FQIMYHRYAGBIQX-UHFFFAOYSA-N 0 0 150.181 0.817 10 0 ACAERN NC(=S)NCc1cc[nH]c1 231722063 344658265 /nfs/dbraw/zinc/65/82/65/344658265.db2.gz DVXLWVNJHRJQKV-UHFFFAOYSA-N 0 0 155.226 0.348 10 0 ACAERN O=C(NCc1cc[nH]c1)c1ccn[nH]1 231725897 344658298 /nfs/dbraw/zinc/65/82/98/344658298.db2.gz NSLSBIRALMYONZ-UHFFFAOYSA-N 0 0 190.206 0.668 10 0 ACAERN N#CNCc1cc[nH]c1 231724316 344658310 /nfs/dbraw/zinc/65/83/10/344658310.db2.gz MOIMRNGRKZGMHR-UHFFFAOYSA-N 0 0 121.143 0.585 10 0 ACAERN COCc1cn2c(n1)NCCC2 231720302 344658315 /nfs/dbraw/zinc/65/83/15/344658315.db2.gz WGSBPHIRZNKYNJ-UHFFFAOYSA-N 0 0 167.212 0.845 10 0 ACAERN CNC(=O)N[C@H]1CC[C@@H](OC)C1 231746584 344658629 /nfs/dbraw/zinc/65/86/29/344658629.db2.gz LDYIJIRERWANSW-NKWVEPMBSA-N 0 0 172.228 0.483 10 0 ACAERN CNC(=O)N[C@@H]1CC[C@H](OC)C1 231746588 344658506 /nfs/dbraw/zinc/65/85/06/344658506.db2.gz LDYIJIRERWANSW-RQJHMYQMSA-N 0 0 172.228 0.483 10 0 ACAERN CNC(=S)N[C@H]1CC[C@@H](OC)C1 231745217 344658575 /nfs/dbraw/zinc/65/85/75/344658575.db2.gz HJDHDFFSUDYRAB-NKWVEPMBSA-N 0 0 188.296 0.648 10 0 ACAERN Cc1cnc([C@H](C)NC(N)=S)o1 231741282 344658588 /nfs/dbraw/zinc/65/85/88/344658588.db2.gz AFPKRZBCNRASDE-YFKPBYRVSA-N 0 0 185.252 0.877 10 0 ACAERN CO[C@H]1CC[C@@H](NC(N)=O)C1 231746565 344658590 /nfs/dbraw/zinc/65/85/90/344658590.db2.gz SIOLDELPPVYGCH-RITPCOANSA-N 0 0 158.201 0.222 10 0 ACAERN CNC(=S)N[C@@H]1CC[C@@H](OC)C1 231745215 344658598 /nfs/dbraw/zinc/65/85/98/344658598.db2.gz HJDHDFFSUDYRAB-RNFRBKRXSA-N 0 0 188.296 0.648 10 0 ACAERN Cc1cnc([C@@H](C)NC(N)=S)o1 231741279 344658608 /nfs/dbraw/zinc/65/86/08/344658608.db2.gz AFPKRZBCNRASDE-RXMQYKEDSA-N 0 0 185.252 0.877 10 0 ACAERN CO[C@H]1CC[C@H](NC(N)=O)C1 231746572 344658615 /nfs/dbraw/zinc/65/86/15/344658615.db2.gz SIOLDELPPVYGCH-WDSKDSINSA-N 0 0 158.201 0.222 10 0 ACAERN CNC(=O)N[C@@H]1CC[C@@H](OC)C1 231746581 344658622 /nfs/dbraw/zinc/65/86/22/344658622.db2.gz LDYIJIRERWANSW-RNFRBKRXSA-N 0 0 172.228 0.483 10 0 ACAERN CNC(=S)N[C@H]1CC[C@H](OC)C1 231745224 344658655 /nfs/dbraw/zinc/65/86/55/344658655.db2.gz HJDHDFFSUDYRAB-BQBZGAKWSA-N 0 0 188.296 0.648 10 0 ACAERN CO[C@@H]1CC[C@H](NC(N)=O)C1 231746569 344658662 /nfs/dbraw/zinc/65/86/62/344658662.db2.gz SIOLDELPPVYGCH-NTSWFWBYSA-N 0 0 158.201 0.222 10 0 ACAERN CNC(=S)N[C@@H]1CC[C@H](OC)C1 231745221 344658691 /nfs/dbraw/zinc/65/86/91/344658691.db2.gz HJDHDFFSUDYRAB-RQJHMYQMSA-N 0 0 188.296 0.648 10 0 ACAERN Cn1ccc(CNC#N)c1 231767066 344659937 /nfs/dbraw/zinc/65/99/37/344659937.db2.gz HDCZUAVUAUDUIQ-UHFFFAOYSA-N 0 0 135.170 0.596 10 0 ACAERN Cn1ccc(CNC=O)c1 231767519 344659952 /nfs/dbraw/zinc/65/99/52/344659952.db2.gz RNESHBHWISDFEV-UHFFFAOYSA-N 0 0 138.170 0.271 10 0 ACAERN Cc1cnc([C@@H](C)NC=O)o1 231758611 344660102 /nfs/dbraw/zinc/66/01/02/344660102.db2.gz KZGHJTGEZPIEDK-ZCFIWIBFSA-N 0 0 154.169 0.790 10 0 ACAERN N#CNCCn1cccc1 231767120 344660151 /nfs/dbraw/zinc/66/01/51/344660151.db2.gz RQSMWCIXQAMASZ-UHFFFAOYSA-N 0 0 135.170 0.559 10 0 ACAERN Cn1ccc(CNC(N)=S)c1 231764442 344660159 /nfs/dbraw/zinc/66/01/59/344660159.db2.gz KVGULCGBPQNQBU-UHFFFAOYSA-N 0 0 169.253 0.358 10 0 ACAERN NC(=S)NCCn1cccc1 231764449 344660214 /nfs/dbraw/zinc/66/02/14/344660214.db2.gz XLCQGAWNMSENEW-UHFFFAOYSA-N 0 0 169.253 0.321 10 0 ACAERN Cc1cnc([C@H](C)NC=O)o1 231758614 344660266 /nfs/dbraw/zinc/66/02/66/344660266.db2.gz KZGHJTGEZPIEDK-LURJTMIESA-N 0 0 154.169 0.790 10 0 ACAERN CSCC(=O)NCC(F)(F)CO 231778118 344660358 /nfs/dbraw/zinc/66/03/58/344660358.db2.gz CWPTVCBEMFDJKU-UHFFFAOYSA-N 0 0 199.222 0.093 10 0 ACAERN C[C@H]1C[C@@H](NCc2ncon2)CCO1 231777311 344660398 /nfs/dbraw/zinc/66/03/98/344660398.db2.gz PCJINMNHTJKFIX-YUMQZZPRSA-N 0 0 197.238 0.727 10 0 ACAERN Nc1ncccc1NCc1ncon1 231779801 344660410 /nfs/dbraw/zinc/66/04/10/344660410.db2.gz YKMBMQXGEZCEDE-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN CC[C@@H](O)c1noc(-c2cc[nH]n2)n1 231782383 344660455 /nfs/dbraw/zinc/66/04/55/344660455.db2.gz ZATUJLRXAGPLTQ-ZCFIWIBFSA-N 0 0 194.194 0.903 10 0 ACAERN c1nc(CNC2CCC2)no1 231777230 344660497 /nfs/dbraw/zinc/66/04/97/344660497.db2.gz RUCNYNIJCIJOKP-UHFFFAOYSA-N 0 0 153.185 0.712 10 0 ACAERN c1nc(CN[C@@H]2CCCOCC2)no1 231774504 344660502 /nfs/dbraw/zinc/66/05/02/344660502.db2.gz VJWCMPYKZNKGEI-MRVPVSSYSA-N 0 0 197.238 0.728 10 0 ACAERN C[C@@H]1C[C@@H](NCc2ncon2)CCO1 231777307 344660546 /nfs/dbraw/zinc/66/05/46/344660546.db2.gz PCJINMNHTJKFIX-SFYZADRCSA-N 0 0 197.238 0.727 10 0 ACAERN C[C@@H]1C[C@H](NCc2ncon2)CCO1 231777313 344660575 /nfs/dbraw/zinc/66/05/75/344660575.db2.gz PCJINMNHTJKFIX-HTQZYQBOSA-N 0 0 197.238 0.727 10 0 ACAERN OCC(F)(F)CNc1ncns1 231779905 344660579 /nfs/dbraw/zinc/66/05/79/344660579.db2.gz OFYNVHADUIZBNT-UHFFFAOYSA-N 0 0 195.194 0.578 10 0 ACAERN C[C@H]1C[C@H](NCc2ncon2)CCO1 231777317 344660594 /nfs/dbraw/zinc/66/05/94/344660594.db2.gz PCJINMNHTJKFIX-JGVFFNPUSA-N 0 0 197.238 0.727 10 0 ACAERN Nc1ccc(NCc2ncon2)cn1 231779622 344660627 /nfs/dbraw/zinc/66/06/27/344660627.db2.gz RNCFIVAECCTNTM-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN CC[C@H](O)c1noc(-c2cc[nH]n2)n1 231782384 344660648 /nfs/dbraw/zinc/66/06/48/344660648.db2.gz ZATUJLRXAGPLTQ-LURJTMIESA-N 0 0 194.194 0.903 10 0 ACAERN Nc1cnc(NCc2ncon2)s1 231779813 344660658 /nfs/dbraw/zinc/66/06/58/344660658.db2.gz GFTNYFIASXATNL-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN c1nc(CNC2CCOCC2)no1 231776855 344660673 /nfs/dbraw/zinc/66/06/73/344660673.db2.gz PEKUVXBSQWTTAX-UHFFFAOYSA-N 0 0 183.211 0.338 10 0 ACAERN CC(C)[C@@H](Nc1ccncn1)C(N)=O 231775217 344660682 /nfs/dbraw/zinc/66/06/82/344660682.db2.gz DEYYSNSWGZSTIN-MRVPVSSYSA-N 0 0 194.238 0.398 10 0 ACAERN c1nc(CN[C@H]2CCCOCC2)no1 231774506 344660710 /nfs/dbraw/zinc/66/07/10/344660710.db2.gz VJWCMPYKZNKGEI-QMMMGPOBSA-N 0 0 197.238 0.728 10 0 ACAERN Nc1cncnc1NCc1ncon1 231778356 344660733 /nfs/dbraw/zinc/66/07/33/344660733.db2.gz YEFVUZUECZEOJS-UHFFFAOYSA-N 0 0 192.182 0.054 10 0 ACAERN CCOC(=O)c1cn2ccnc2n1C 231792399 344661486 /nfs/dbraw/zinc/66/14/86/344661486.db2.gz SLZBCJZXHZWKLX-UHFFFAOYSA-N 0 0 193.206 0.850 10 0 ACAERN Cc1nc(CN[C@@H]2CCC[C@H]2O)no1 231804944 344661515 /nfs/dbraw/zinc/66/15/15/344661515.db2.gz BOWHXCYBLWMHQF-HTQZYQBOSA-N 0 0 197.238 0.381 10 0 ACAERN O[C@H]1CCCC[C@@H]1NCc1ncon1 231809166 344661669 /nfs/dbraw/zinc/66/16/69/344661669.db2.gz BJJCXTGPWZGAJV-YUMQZZPRSA-N 0 0 197.238 0.463 10 0 ACAERN Cc1nccc(NCc2ncon2)n1 231829994 344661829 /nfs/dbraw/zinc/66/18/29/344661829.db2.gz GRNXHIHNCLNAQL-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN c1nc(CNc2nncs2)no1 231830787 344661842 /nfs/dbraw/zinc/66/18/42/344661842.db2.gz BXDSYELSRLYNRE-UHFFFAOYSA-N 0 0 183.196 0.533 10 0 ACAERN Cc1cc(NCc2ncon2)ncn1 231830279 344661845 /nfs/dbraw/zinc/66/18/45/344661845.db2.gz JNAIAECZEDSBJO-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1nsc(NCc2ncon2)n1 231830759 344661893 /nfs/dbraw/zinc/66/18/93/344661893.db2.gz NDMSZFAATQQSDV-UHFFFAOYSA-N 0 0 197.223 0.842 10 0 ACAERN Cc1nc(CN2CCC(=O)C2)no1 231822534 344661925 /nfs/dbraw/zinc/66/19/25/344661925.db2.gz FXCQELJGOHTMRL-UHFFFAOYSA-N 0 0 181.195 0.153 10 0 ACAERN Cc1nc(CNc2nncs2)no1 231827310 344661973 /nfs/dbraw/zinc/66/19/73/344661973.db2.gz WIJWLTPKVSUIQR-UHFFFAOYSA-N 0 0 197.223 0.842 10 0 ACAERN c1cc(NCCc2ncno2)ncn1 231831855 344661975 /nfs/dbraw/zinc/66/19/75/344661975.db2.gz SSRFFPZXGZOORG-UHFFFAOYSA-N 0 0 191.194 0.514 10 0 ACAERN Cc1cnnc(NCc2ncon2)c1 231830617 344661977 /nfs/dbraw/zinc/66/19/77/344661977.db2.gz SLWTYKMVSGGLDP-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN c1cnnc(NCc2ncon2)c1 231829463 344661987 /nfs/dbraw/zinc/66/19/87/344661987.db2.gz PGKBPNGKDYMLCH-UHFFFAOYSA-N 0 0 177.167 0.472 10 0 ACAERN Cc1noc(NCc2ncon2)n1 231828607 344661997 /nfs/dbraw/zinc/66/19/97/344661997.db2.gz VDAVUAPOIAPLJW-UHFFFAOYSA-N 0 0 181.155 0.373 10 0 ACAERN Cc1nnc(NCc2ncon2)s1 231828296 344662003 /nfs/dbraw/zinc/66/20/03/344662003.db2.gz WQLMWPBQADKLPD-UHFFFAOYSA-N 0 0 197.223 0.842 10 0 ACAERN c1cnc(NCc2ncon2)cn1 231827730 344662019 /nfs/dbraw/zinc/66/20/19/344662019.db2.gz WMDWOOSHNPRWMP-UHFFFAOYSA-N 0 0 177.167 0.472 10 0 ACAERN O=C1CCN(CCc2ncon2)CC1 231822619 344662037 /nfs/dbraw/zinc/66/20/37/344662037.db2.gz XDCUBNHOYIKDEI-UHFFFAOYSA-N 0 0 195.222 0.277 10 0 ACAERN c1cc(NCc2ncon2)ncn1 231829083 344662168 /nfs/dbraw/zinc/66/21/68/344662168.db2.gz OFQICVUZYGGXGW-UHFFFAOYSA-N 0 0 177.167 0.472 10 0 ACAERN c1nsc(NCc2ncon2)n1 231830764 344662182 /nfs/dbraw/zinc/66/21/82/344662182.db2.gz LIUAKHKQWSZKJC-UHFFFAOYSA-N 0 0 183.196 0.533 10 0 ACAERN O=C1CCN(CCc2ncno2)CC1 231822579 344662200 /nfs/dbraw/zinc/66/22/00/344662200.db2.gz LFNPSFIMVMQECH-UHFFFAOYSA-N 0 0 195.222 0.277 10 0 ACAERN C[C@H]1CSC(NCc2ncon2)=N1 231842878 344662458 /nfs/dbraw/zinc/66/24/58/344662458.db2.gz GKKWGSOELCWYLN-YFKPBYRVSA-N 0 0 198.251 0.651 10 0 ACAERN Cc1nc(CN2CN=NC2=S)no1 231838137 344662485 /nfs/dbraw/zinc/66/24/85/344662485.db2.gz SHVROQCJMJPRDM-UHFFFAOYSA-N 0 0 197.223 0.307 10 0 ACAERN Cc1nc(Cn2cnnc2Cl)no1 231850474 344662488 /nfs/dbraw/zinc/66/24/88/344662488.db2.gz DBBIOOJDLDYCDD-UHFFFAOYSA-N 0 0 199.601 0.671 10 0 ACAERN Cc1nc(Cn2cc[nH]c2=S)no1 231837979 344662498 /nfs/dbraw/zinc/66/24/98/344662498.db2.gz WVDFNMMYXXEJME-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN Cc1cn(Cc2ncon2)c(=S)[nH]1 231848007 344662576 /nfs/dbraw/zinc/66/25/76/344662576.db2.gz LTNPIQVLUYSWBO-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN Clc1nncn1CCc1ncon1 231850613 344662594 /nfs/dbraw/zinc/66/25/94/344662594.db2.gz MVZZLZACDFRHNV-UHFFFAOYSA-N 0 0 199.601 0.557 10 0 ACAERN COC[C@@H](C)n1cc(C(=O)OC)nn1 231847324 344662630 /nfs/dbraw/zinc/66/26/30/344662630.db2.gz WFWKQFHEIHYZBG-ZCFIWIBFSA-N 0 0 199.210 0.272 10 0 ACAERN Cc1c(N)cccc1CNC(N)=O 231862991 344662632 /nfs/dbraw/zinc/66/26/32/344662632.db2.gz MMNKUUPUKVLVSN-UHFFFAOYSA-N 0 0 179.223 0.746 10 0 ACAERN Clc1nncn1Cc1ncon1 231850527 344662656 /nfs/dbraw/zinc/66/26/56/344662656.db2.gz LUHRFIOXPDRCQS-UHFFFAOYSA-N 0 0 185.574 0.363 10 0 ACAERN CC1N=NC(=S)N1Cc1ncon1 231838167 344662704 /nfs/dbraw/zinc/66/27/04/344662704.db2.gz BKSBOYQWMSWWSD-UHFFFAOYSA-N 0 0 197.223 0.307 10 0 ACAERN Cc1noc(NCCc2ncon2)n1 231833880 344662746 /nfs/dbraw/zinc/66/27/46/344662746.db2.gz SDBJKBBGEHKORC-UHFFFAOYSA-N 0 0 195.182 0.416 10 0 ACAERN C[C@@H]1CSC(NCc2ncon2)=N1 231842876 344662753 /nfs/dbraw/zinc/66/27/53/344662753.db2.gz GKKWGSOELCWYLN-RXMQYKEDSA-N 0 0 198.251 0.651 10 0 ACAERN COC[C@H](C)n1cc(C(=O)OC)nn1 231847325 344662757 /nfs/dbraw/zinc/66/27/57/344662757.db2.gz WFWKQFHEIHYZBG-LURJTMIESA-N 0 0 199.210 0.272 10 0 ACAERN Cc1c[nH]c(=S)n1Cc1ncon1 231847984 344662760 /nfs/dbraw/zinc/66/27/60/344662760.db2.gz YIHFSGOIWIMKFA-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN Cc1nnc(Cl)n1Cc1ncon1 231850504 344662786 /nfs/dbraw/zinc/66/27/86/344662786.db2.gz VBCBOMVFBAFZJC-UHFFFAOYSA-N 0 0 199.601 0.671 10 0 ACAERN S=c1[nH]ccn1Cc1ncon1 231837983 344662800 /nfs/dbraw/zinc/66/28/00/344662800.db2.gz LCZIIVUJLPNPMA-UHFFFAOYSA-N 0 0 182.208 0.603 10 0 ACAERN Nc1ccnc(NCc2ncon2)n1 231867082 344662909 /nfs/dbraw/zinc/66/29/09/344662909.db2.gz QAGUISLGUPBPQG-UHFFFAOYSA-N 0 0 192.182 0.054 10 0 ACAERN O=c1[nH]c([C@@H]2COCCN2)cs1 231876133 344663009 /nfs/dbraw/zinc/66/30/09/344663009.db2.gz RYSJYHUHOHYMBC-YFKPBYRVSA-N 0 0 186.236 0.510 10 0 ACAERN Nc1ccc(NCc2ncon2)nn1 231867052 344663034 /nfs/dbraw/zinc/66/30/34/344663034.db2.gz LADGIMGVUANGLD-UHFFFAOYSA-N 0 0 192.182 0.054 10 0 ACAERN Cc1sc(=O)[nH]c1N 231876037 344663215 /nfs/dbraw/zinc/66/32/15/344663215.db2.gz WDWWVYRGEJDTKS-UHFFFAOYSA-N 0 0 130.172 0.739 10 0 ACAERN Nc1nsc(NCc2ncon2)n1 231866657 344663267 /nfs/dbraw/zinc/66/32/67/344663267.db2.gz XDTITVMWVCKNHF-UHFFFAOYSA-N 0 0 198.211 0.115 10 0 ACAERN Nc1cc(NCc2ncon2)sn1 231871476 344663270 /nfs/dbraw/zinc/66/32/70/344663270.db2.gz QBGSJYDOTFDEGN-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN Cn1cccc1CNC#N 231894895 344663663 /nfs/dbraw/zinc/66/36/63/344663663.db2.gz NRRCSHOCHHIDIG-UHFFFAOYSA-N 0 0 135.170 0.596 10 0 ACAERN N#CNCc1ccno1 231895014 344663683 /nfs/dbraw/zinc/66/36/83/344663683.db2.gz SEUIUXXXFLYFRQ-UHFFFAOYSA-N 0 0 123.115 0.245 10 0 ACAERN NC(=S)NCc1ccno1 231884328 344663721 /nfs/dbraw/zinc/66/37/21/344663721.db2.gz IAYJXTDFAXSXMY-UHFFFAOYSA-N 0 0 157.198 0.008 10 0 ACAERN CNC(=S)NCc1ccno1 231884435 344663731 /nfs/dbraw/zinc/66/37/31/344663731.db2.gz JGNSKSDXIUKQRU-UHFFFAOYSA-N 0 0 171.225 0.269 10 0 ACAERN c1cc(CNC2COC2)on1 231884580 344663830 /nfs/dbraw/zinc/66/38/30/344663830.db2.gz RVATVEWRHKAHCU-UHFFFAOYSA-N 0 0 154.169 0.163 10 0 ACAERN O=C(NCc1ccno1)N1CCCC1 231884919 344663883 /nfs/dbraw/zinc/66/38/83/344663883.db2.gz JGMVZJQLTPYVTC-UHFFFAOYSA-N 0 0 195.222 0.980 10 0 ACAERN CNc1nnc(-c2ccn(C)n2)n1C 231897890 344664074 /nfs/dbraw/zinc/66/40/74/344664074.db2.gz LJPJVBJWLUKQQT-UHFFFAOYSA-N 0 0 192.226 0.257 10 0 ACAERN Cc1noc(CCN2CCC(=O)C2)n1 231897776 344664075 /nfs/dbraw/zinc/66/40/75/344664075.db2.gz NOSLRAVDIYOUPF-UHFFFAOYSA-N 0 0 195.222 0.195 10 0 ACAERN Cc1noc(NCc2ccno2)n1 231901289 344664076 /nfs/dbraw/zinc/66/40/76/344664076.db2.gz RRLOTYDCVORGEB-UHFFFAOYSA-N 0 0 180.167 0.978 10 0 ACAERN CC1N=NC(=S)N1Cc1ccno1 231902927 344664224 /nfs/dbraw/zinc/66/42/24/344664224.db2.gz VIBGMAQRSLCLBI-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN CNC(=S)Nc1cncnc1 232088422 344672066 /nfs/dbraw/zinc/67/20/66/344672066.db2.gz IDJQKXHZXXRHBQ-UHFFFAOYSA-N 0 0 168.225 0.393 10 0 ACAERN NNCc1cnn2ccccc12 231897831 344664286 /nfs/dbraw/zinc/66/42/86/344664286.db2.gz FNLXJGUJHAYZHZ-UHFFFAOYSA-N 0 0 162.196 0.298 10 0 ACAERN Cn1ccc(-c2nc(N)ns2)n1 231927482 344664677 /nfs/dbraw/zinc/66/46/77/344664677.db2.gz QYQULDWKFMFULW-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cn1ccc(-c2nc(N)no2)n1 231919300 344664680 /nfs/dbraw/zinc/66/46/80/344664680.db2.gz SZOKZMWMKVQDEY-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN Cc1cc(C(N)=S)[nH]c(=O)n1 231922753 344664684 /nfs/dbraw/zinc/66/46/84/344664684.db2.gz RJPXILIJLGERAL-UHFFFAOYSA-N 0 0 169.209 0.125 10 0 ACAERN Cn1cccc1CNC=O 231922902 344664718 /nfs/dbraw/zinc/66/47/18/344664718.db2.gz ITSJQQYXOWCWOU-UHFFFAOYSA-N 0 0 138.170 0.271 10 0 ACAERN COc1nc(C)cc(C(N)=S)n1 231921838 344664754 /nfs/dbraw/zinc/66/47/54/344664754.db2.gz AVQMVGWSNDGKCV-UHFFFAOYSA-N 0 0 183.236 0.428 10 0 ACAERN Nc1cncc(NCc2ccno2)n1 231925887 344664773 /nfs/dbraw/zinc/66/47/73/344664773.db2.gz WRXAMSNGXUACQE-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN O=C1NCCCN1Cc1ccno1 231918374 344664852 /nfs/dbraw/zinc/66/48/52/344664852.db2.gz BPMPGCZKCHJELP-UHFFFAOYSA-N 0 0 181.195 0.590 10 0 ACAERN Nc1ccc(NCc2ccno2)nn1 231925869 344664872 /nfs/dbraw/zinc/66/48/72/344664872.db2.gz PRIFUUTULUWEBF-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN COc1nccc(C(N)=S)n1 231921841 344664941 /nfs/dbraw/zinc/66/49/41/344664941.db2.gz HWKVEBGETIWVDR-UHFFFAOYSA-N 0 0 169.209 0.119 10 0 ACAERN CC[C@@H](CO)n1cc[nH]c1=O 231933830 344664984 /nfs/dbraw/zinc/66/49/84/344664984.db2.gz TYHRMIHVZHBIAC-LURJTMIESA-N 0 0 156.185 0.120 10 0 ACAERN Cn1ccc(-c2cnc(CN)o2)n1 231927834 344665015 /nfs/dbraw/zinc/66/50/15/344665015.db2.gz GNVZFELZMNLIBK-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN OC1(c2cnn3ccncc23)CC1 231921220 344665053 /nfs/dbraw/zinc/66/50/53/344665053.db2.gz SHZYEBBYRIYLBM-UHFFFAOYSA-N 0 0 175.191 0.711 10 0 ACAERN Nc1nnc(NCc2ccno2)o1 231928985 344665068 /nfs/dbraw/zinc/66/50/68/344665068.db2.gz XPIZMXQSGOYGKU-UHFFFAOYSA-N 0 0 181.155 0.252 10 0 ACAERN O=c1[nH]ccn1CC1(O)CCCC1 231934083 344665256 /nfs/dbraw/zinc/66/52/56/344665256.db2.gz JFGUEDWPVZTCHT-UHFFFAOYSA-N 0 0 182.223 0.482 10 0 ACAERN O=c1[nH]ccn1[C@@H]1CCCC[C@H]1O 231933901 344665257 /nfs/dbraw/zinc/66/52/57/344665257.db2.gz FAZKZHCGBCTJOD-HTQZYQBOSA-N 0 0 182.223 0.652 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1n1cc[nH]c1=O 231934464 344665260 /nfs/dbraw/zinc/66/52/60/344665260.db2.gz IDBVOLMPHZVUJP-BQBZGAKWSA-N 0 0 182.223 0.508 10 0 ACAERN CC(C)[C@H](CO)n1cc[nH]c1=O 231934249 344665262 /nfs/dbraw/zinc/66/52/62/344665262.db2.gz DDIUHOXEFKGVPC-ZETCQYMHSA-N 0 0 170.212 0.366 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCC[C@H]1CO 231934155 344665266 /nfs/dbraw/zinc/66/52/66/344665266.db2.gz YHGHLPDYSPUMPS-IUCAKERBSA-N 0 0 196.250 0.585 10 0 ACAERN C[C@@H](O)C[C@@H](C)n1cc[nH]c1=O 231934350 344665268 /nfs/dbraw/zinc/66/52/68/344665268.db2.gz OTDHRVBQESGNOC-RNFRBKRXSA-N 0 0 170.212 0.508 10 0 ACAERN O=c1[nH]ccn1CC1(CO)CCCC1 231934288 344665284 /nfs/dbraw/zinc/66/52/84/344665284.db2.gz CHKUWZUUQXYZPV-UHFFFAOYSA-N 0 0 196.250 0.729 10 0 ACAERN O=c1[nH]ccn1[C@H]1CCCC[C@@H]1O 231933897 344665294 /nfs/dbraw/zinc/66/52/94/344665294.db2.gz FAZKZHCGBCTJOD-YUMQZZPRSA-N 0 0 182.223 0.652 10 0 ACAERN O=C1CCC(n2cc[nH]c2=O)CC1 231935402 344665299 /nfs/dbraw/zinc/66/52/99/344665299.db2.gz SIFFLATWLJIXMN-UHFFFAOYSA-N 0 0 180.207 0.861 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCC[C@@H]1CO 231934151 344665301 /nfs/dbraw/zinc/66/53/01/344665301.db2.gz YHGHLPDYSPUMPS-DTWKUNHWSA-N 0 0 196.250 0.585 10 0 ACAERN C[C@@H](C[C@@H](C)O)n1cc[nH]c1=O 231934356 344665324 /nfs/dbraw/zinc/66/53/24/344665324.db2.gz OTDHRVBQESGNOC-NKWVEPMBSA-N 0 0 170.212 0.508 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCC[C@@H]1CO 231934152 344665327 /nfs/dbraw/zinc/66/53/27/344665327.db2.gz YHGHLPDYSPUMPS-RKDXNWHRSA-N 0 0 196.250 0.585 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCC[C@H]1O 231934148 344665329 /nfs/dbraw/zinc/66/53/29/344665329.db2.gz OHTJKDVNYBUISZ-HTQZYQBOSA-N 0 0 182.223 0.337 10 0 ACAERN O=c1[nH]ccn1CC1(O)CCC1 231934461 344665333 /nfs/dbraw/zinc/66/53/33/344665333.db2.gz HWZIJPOETYVIQA-UHFFFAOYSA-N 0 0 168.196 0.091 10 0 ACAERN C[C@H](CCO)n1cc[nH]c1=O 231934329 344665335 /nfs/dbraw/zinc/66/53/35/344665335.db2.gz PEYHUIUQTVHOSL-ZCFIWIBFSA-N 0 0 156.185 0.120 10 0 ACAERN C[C@@H](O)C(C)(C)n1cc[nH]c1=O 231934441 344665337 /nfs/dbraw/zinc/66/53/37/344665337.db2.gz AOFQXYZKDGEIHE-ZCFIWIBFSA-N 0 0 170.212 0.292 10 0 ACAERN O=c1[nH]ccn1[C@H]1CCCC[C@H]1O 231933903 344665354 /nfs/dbraw/zinc/66/53/54/344665354.db2.gz FAZKZHCGBCTJOD-JGVFFNPUSA-N 0 0 182.223 0.652 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCC[C@H]1CO 231934156 344665373 /nfs/dbraw/zinc/66/53/73/344665373.db2.gz YHGHLPDYSPUMPS-BDAKNGLRSA-N 0 0 196.250 0.585 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCC[C@@H]1O 231934140 344665381 /nfs/dbraw/zinc/66/53/81/344665381.db2.gz OHTJKDVNYBUISZ-YUMQZZPRSA-N 0 0 182.223 0.337 10 0 ACAERN CC(C)[C@@H](CO)n1cc[nH]c1=O 231934262 344665384 /nfs/dbraw/zinc/66/53/84/344665384.db2.gz DDIUHOXEFKGVPC-SSDOTTSWSA-N 0 0 170.212 0.366 10 0 ACAERN C[C@H](O)C[C@@H](C)n1cc[nH]c1=O 231934353 344665386 /nfs/dbraw/zinc/66/53/86/344665386.db2.gz OTDHRVBQESGNOC-RQJHMYQMSA-N 0 0 170.212 0.508 10 0 ACAERN CC[C@H](CO)n1cc[nH]c1=O 231933833 344665388 /nfs/dbraw/zinc/66/53/88/344665388.db2.gz TYHRMIHVZHBIAC-ZCFIWIBFSA-N 0 0 156.185 0.120 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCC[C@@H]1O 231934143 344665398 /nfs/dbraw/zinc/66/53/98/344665398.db2.gz OHTJKDVNYBUISZ-SFYZADRCSA-N 0 0 182.223 0.337 10 0 ACAERN Nc1ccc(-n2cc[nH]c2=O)cn1 231934713 344665410 /nfs/dbraw/zinc/66/54/10/344665410.db2.gz XBSMTLVLTSELHP-UHFFFAOYSA-N 0 0 176.179 0.143 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCCO1 231935476 344665412 /nfs/dbraw/zinc/66/54/12/344665412.db2.gz HEHAVAXBZSUZSG-ZETCQYMHSA-N 0 0 168.196 0.355 10 0 ACAERN O=c1[nH]ccn1C1(CO)CCCC1 231933915 344665436 /nfs/dbraw/zinc/66/54/36/344665436.db2.gz RLRNEHVRRDTMTA-UHFFFAOYSA-N 0 0 182.223 0.438 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1n1cc[nH]c1=O 231934470 344665440 /nfs/dbraw/zinc/66/54/40/344665440.db2.gz IDBVOLMPHZVUJP-RQJHMYQMSA-N 0 0 182.223 0.508 10 0 ACAERN C[C@H](O)C[C@H](C)n1cc[nH]c1=O 231934358 344665448 /nfs/dbraw/zinc/66/54/48/344665448.db2.gz OTDHRVBQESGNOC-BQBZGAKWSA-N 0 0 170.212 0.508 10 0 ACAERN C[C@H](O)C(C)(C)n1cc[nH]c1=O 231934443 344665450 /nfs/dbraw/zinc/66/54/50/344665450.db2.gz AOFQXYZKDGEIHE-LURJTMIESA-N 0 0 170.212 0.292 10 0 ACAERN O=c1[nH]ccn1CCc1ccncc1 231936770 344665662 /nfs/dbraw/zinc/66/56/62/344665662.db2.gz WOJFJHOVIWRNGM-UHFFFAOYSA-N 0 0 189.218 0.814 10 0 ACAERN O=c1[nH]ccn1Cc1ccccn1 231935551 344665692 /nfs/dbraw/zinc/66/56/92/344665692.db2.gz LTHFVYGGXFNOBW-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN C[C@H](Cn1cccn1)n1cc[nH]c1=O 231937678 344665695 /nfs/dbraw/zinc/66/56/95/344665695.db2.gz CATCNODQVILLIW-MRVPVSSYSA-N 0 0 192.222 0.634 10 0 ACAERN C[C@@H](Cn1cccn1)n1cc[nH]c1=O 231937675 344665700 /nfs/dbraw/zinc/66/57/00/344665700.db2.gz CATCNODQVILLIW-QMMMGPOBSA-N 0 0 192.222 0.634 10 0 ACAERN C[C@@H]([C@H]1CCCO1)n1cc[nH]c1=O 231936559 344665703 /nfs/dbraw/zinc/66/57/03/344665703.db2.gz OXSGJXBBUNXHPG-JGVFFNPUSA-N 0 0 182.223 0.916 10 0 ACAERN Cc1n[nH]c(C)c1-n1cc[nH]c1=O 231936623 344665719 /nfs/dbraw/zinc/66/57/19/344665719.db2.gz MYSYDJRGXBOAQX-UHFFFAOYSA-N 0 0 178.195 0.506 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCCCO1 231936828 344665723 /nfs/dbraw/zinc/66/57/23/344665723.db2.gz ZJRXXJPTODSFPS-MRVPVSSYSA-N 0 0 182.223 0.746 10 0 ACAERN O=c1[nH]ccn1Cc1ccco1 231935503 344665728 /nfs/dbraw/zinc/66/57/28/344665728.db2.gz MSWDRHLHFPGCOQ-UHFFFAOYSA-N 0 0 164.164 0.818 10 0 ACAERN COC[C@@H](C)n1cc[nH]c1=O 231936014 344665740 /nfs/dbraw/zinc/66/57/40/344665740.db2.gz JOOQYGCERKCMFT-ZCFIWIBFSA-N 0 0 156.185 0.384 10 0 ACAERN C[C@H]([C@@H]1CCCO1)n1cc[nH]c1=O 231936556 344665752 /nfs/dbraw/zinc/66/57/52/344665752.db2.gz OXSGJXBBUNXHPG-SFYZADRCSA-N 0 0 182.223 0.916 10 0 ACAERN CC(C)Cn1cc[nH]c1=O 231935588 344665759 /nfs/dbraw/zinc/66/57/59/344665759.db2.gz MEFVOMNSLIETJA-UHFFFAOYSA-N 0 0 140.186 0.832 10 0 ACAERN O=c1[nH]ccn1CC1CCC1 231936431 344665788 /nfs/dbraw/zinc/66/57/88/344665788.db2.gz ZORJVUKBVSKLSH-UHFFFAOYSA-N 0 0 152.197 0.977 10 0 ACAERN O=c1[nH]ccn1Cc1nccs1 231937118 344665793 /nfs/dbraw/zinc/66/57/93/344665793.db2.gz JYVPTRLVEVVKRY-UHFFFAOYSA-N 0 0 181.220 0.681 10 0 ACAERN O=c1[nH]ccn1Cc1cccnc1 231936272 344665796 /nfs/dbraw/zinc/66/57/96/344665796.db2.gz UDIJYBPDKXNSCE-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN Cc1ncc(Cn2cc[nH]c2=O)s1 231937199 344665821 /nfs/dbraw/zinc/66/58/21/344665821.db2.gz SQJZGELODNPWKA-UHFFFAOYSA-N 0 0 195.247 0.990 10 0 ACAERN Cc1csc(Cn2cc[nH]c2=O)n1 231937201 344665828 /nfs/dbraw/zinc/66/58/28/344665828.db2.gz RATUXMHEYUVRMM-UHFFFAOYSA-N 0 0 195.247 0.990 10 0 ACAERN O=c1[nH]ccn1CCn1cccn1 231937690 344665829 /nfs/dbraw/zinc/66/58/29/344665829.db2.gz HYAGJPRJQVLBEL-UHFFFAOYSA-N 0 0 178.195 0.073 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCCOC1 231937166 344665831 /nfs/dbraw/zinc/66/58/31/344665831.db2.gz QRRTWIAMOOHVGD-QMMMGPOBSA-N 0 0 182.223 0.603 10 0 ACAERN Cc1cc(Cn2cc[nH]c2=O)no1 231937087 344665834 /nfs/dbraw/zinc/66/58/34/344665834.db2.gz YPZZGMYDWYJLKW-UHFFFAOYSA-N 0 0 179.179 0.521 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCCOC1 231937169 344665837 /nfs/dbraw/zinc/66/58/37/344665837.db2.gz QRRTWIAMOOHVGD-MRVPVSSYSA-N 0 0 182.223 0.603 10 0 ACAERN C[C@H]([C@H]1CCCO1)n1cc[nH]c1=O 231936560 344665841 /nfs/dbraw/zinc/66/58/41/344665841.db2.gz OXSGJXBBUNXHPG-HTQZYQBOSA-N 0 0 182.223 0.916 10 0 ACAERN Cc1cc(Cn2cc[nH]c2=O)on1 231937099 344665857 /nfs/dbraw/zinc/66/58/57/344665857.db2.gz FXIVRKVCELQNKT-UHFFFAOYSA-N 0 0 179.179 0.521 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCCCO1 231936826 344665863 /nfs/dbraw/zinc/66/58/63/344665863.db2.gz ZJRXXJPTODSFPS-QMMMGPOBSA-N 0 0 182.223 0.746 10 0 ACAERN O=c1[nH]ccn1Cc1ccncc1 231936277 344665868 /nfs/dbraw/zinc/66/58/68/344665868.db2.gz WOJVMOGROOCQLX-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN O=c1[nH]ccn1C1CCOCC1 231936647 344665875 /nfs/dbraw/zinc/66/58/75/344665875.db2.gz PLWIYYFMHBOIMC-UHFFFAOYSA-N 0 0 168.196 0.528 10 0 ACAERN Cc1ncccc1-n1cc[nH]c1=O 231938768 344666022 /nfs/dbraw/zinc/66/60/22/344666022.db2.gz YZDNSHFPTSGYBV-UHFFFAOYSA-N 0 0 175.191 0.869 10 0 ACAERN C[C@H]1OCC[C@@H]1n1cc[nH]c1=O 231939402 344666034 /nfs/dbraw/zinc/66/60/34/344666034.db2.gz PQXQZQVWJAJMEP-RQJHMYQMSA-N 0 0 168.196 0.526 10 0 ACAERN O=c1[nH]ccn1CCC1CC1 231938718 344666081 /nfs/dbraw/zinc/66/60/81/344666081.db2.gz OFFFPVMMVIOYSQ-UHFFFAOYSA-N 0 0 152.197 0.977 10 0 ACAERN O=c1[nH]ccn1Cc1cscn1 231938268 344666093 /nfs/dbraw/zinc/66/60/93/344666093.db2.gz XECATTZQHMRERD-UHFFFAOYSA-N 0 0 181.220 0.681 10 0 ACAERN Cc1ccc(Cn2cc[nH]c2=O)cn1 231938124 344666105 /nfs/dbraw/zinc/66/61/05/344666105.db2.gz AURLVJSKRUYVFA-UHFFFAOYSA-N 0 0 189.218 0.928 10 0 ACAERN C[C@H]1OCC[C@H]1n1cc[nH]c1=O 231939407 344666107 /nfs/dbraw/zinc/66/61/07/344666107.db2.gz PQXQZQVWJAJMEP-RNFRBKRXSA-N 0 0 168.196 0.526 10 0 ACAERN C[C@@H]1OCC[C@@H]1n1cc[nH]c1=O 231939400 344666110 /nfs/dbraw/zinc/66/61/10/344666110.db2.gz PQXQZQVWJAJMEP-BQBZGAKWSA-N 0 0 168.196 0.526 10 0 ACAERN O=c1[nH]ccn1[C@@H]1CCCOC1 231938286 344666114 /nfs/dbraw/zinc/66/61/14/344666114.db2.gz VGPHGSVZMXROPZ-SSDOTTSWSA-N 0 0 168.196 0.528 10 0 ACAERN C[C@]1(Cn2cc[nH]c2=O)CCCO1 231939186 344666142 /nfs/dbraw/zinc/66/61/42/344666142.db2.gz OHDHGZNMPNYPSP-SECBINFHSA-N 0 0 182.223 0.746 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCOC1 231937969 344666157 /nfs/dbraw/zinc/66/61/57/344666157.db2.gz KKHKKWYIWYUQHZ-ZETCQYMHSA-N 0 0 168.196 0.213 10 0 ACAERN C[C@@H]1OCC[C@H]1n1cc[nH]c1=O 231939405 344666179 /nfs/dbraw/zinc/66/61/79/344666179.db2.gz PQXQZQVWJAJMEP-NKWVEPMBSA-N 0 0 168.196 0.526 10 0 ACAERN CO[C@@H]1CCC[C@@H]1n1cc[nH]c1=O 231937831 344666198 /nfs/dbraw/zinc/66/61/98/344666198.db2.gz YWBQNZRRRZSIKA-JGVFFNPUSA-N 0 0 182.223 0.916 10 0 ACAERN Cc1ncsc1Cn1cc[nH]c1=O 231938243 344666225 /nfs/dbraw/zinc/66/62/25/344666225.db2.gz ZKPUQRGNTUAYAO-UHFFFAOYSA-N 0 0 195.247 0.990 10 0 ACAERN O=c1[nH]ccn1CC(F)F 231939324 344666240 /nfs/dbraw/zinc/66/62/40/344666240.db2.gz GCWMGZAKNNNBCZ-UHFFFAOYSA-N 0 0 148.112 0.442 10 0 ACAERN O=c1[nH]ccn1[C@H]1CCCOC1 231938288 344666248 /nfs/dbraw/zinc/66/62/48/344666248.db2.gz VGPHGSVZMXROPZ-ZETCQYMHSA-N 0 0 168.196 0.528 10 0 ACAERN CSCCn1cc[nH]c1=O 231938311 344666280 /nfs/dbraw/zinc/66/62/80/344666280.db2.gz VDJNVUXCNVWWAH-UHFFFAOYSA-N 0 0 158.226 0.539 10 0 ACAERN CO[C@H]1CCC[C@H]1n1cc[nH]c1=O 231937838 344666286 /nfs/dbraw/zinc/66/62/86/344666286.db2.gz YWBQNZRRRZSIKA-SFYZADRCSA-N 0 0 182.223 0.916 10 0 ACAERN CO[C@H]1CCC[C@@H]1n1cc[nH]c1=O 231937834 344666288 /nfs/dbraw/zinc/66/62/88/344666288.db2.gz YWBQNZRRRZSIKA-YUMQZZPRSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@@]1(Cn2cc[nH]c2=O)CCCO1 231939185 344666293 /nfs/dbraw/zinc/66/62/93/344666293.db2.gz OHDHGZNMPNYPSP-VIFPVBQESA-N 0 0 182.223 0.746 10 0 ACAERN Cn1nccc1CCn1cc[nH]c1=O 231940704 344666483 /nfs/dbraw/zinc/66/64/83/344666483.db2.gz DLUBAQKVZRPAHJ-UHFFFAOYSA-N 0 0 192.222 0.153 10 0 ACAERN O=c1[nH]ccn1Cc1cncs1 231940425 344666496 /nfs/dbraw/zinc/66/64/96/344666496.db2.gz USFOVCAWWUWXDK-UHFFFAOYSA-N 0 0 181.220 0.681 10 0 ACAERN O=c1[nH]ccn1Cc1ccoc1 231940421 344666512 /nfs/dbraw/zinc/66/65/12/344666512.db2.gz DFKPKMQMTHMFFK-UHFFFAOYSA-N 0 0 164.164 0.818 10 0 ACAERN O=c1[nH]ccn1[C@@H]1CCSC1 231940712 344666521 /nfs/dbraw/zinc/66/65/21/344666521.db2.gz LUHKVNIPBMDLMU-ZCFIWIBFSA-N 0 0 170.237 0.854 10 0 ACAERN C[C@@H]([C@H]1CCOC1)n1cc[nH]c1=O 231940464 344666527 /nfs/dbraw/zinc/66/65/27/344666527.db2.gz BZKFFZFIKFVYFQ-YUMQZZPRSA-N 0 0 182.223 0.774 10 0 ACAERN C[C@H]([C@@H]1CCOC1)n1cc[nH]c1=O 231940462 344666533 /nfs/dbraw/zinc/66/65/33/344666533.db2.gz BZKFFZFIKFVYFQ-HTQZYQBOSA-N 0 0 182.223 0.774 10 0 ACAERN Cc1nn(C)cc1-n1cc[nH]c1=O 231940668 344666535 /nfs/dbraw/zinc/66/65/35/344666535.db2.gz BOWVYSWOIDUDHT-UHFFFAOYSA-N 0 0 178.195 0.208 10 0 ACAERN CO[C@@H](C)Cn1cc[nH]c1=O 231940644 344666540 /nfs/dbraw/zinc/66/65/40/344666540.db2.gz MJRGXOLUXOQCJH-LURJTMIESA-N 0 0 156.185 0.211 10 0 ACAERN O=c1[nH]ccn1N1CCCCC1 231939457 344666558 /nfs/dbraw/zinc/66/65/58/344666558.db2.gz BAYWJGWNAPNXCW-UHFFFAOYSA-N 0 0 167.212 0.298 10 0 ACAERN CO[C@H](C)Cn1cc[nH]c1=O 231940646 344666560 /nfs/dbraw/zinc/66/65/60/344666560.db2.gz MJRGXOLUXOQCJH-ZCFIWIBFSA-N 0 0 156.185 0.211 10 0 ACAERN O=c1[nH]ccn1[C@H]1CCSC1 231940715 344666564 /nfs/dbraw/zinc/66/65/64/344666564.db2.gz LUHKVNIPBMDLMU-LURJTMIESA-N 0 0 170.237 0.854 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc[nH]c1=O 231939965 344666573 /nfs/dbraw/zinc/66/65/73/344666573.db2.gz UAVVQZJKFVHMBM-RQJHMYQMSA-N 0 0 152.197 0.832 10 0 ACAERN C[C@@]1(n2cc[nH]c2=O)CCOC1 231940154 344666576 /nfs/dbraw/zinc/66/65/76/344666576.db2.gz TWKFCVDVKKJULN-MRVPVSSYSA-N 0 0 168.196 0.312 10 0 ACAERN CC(C)=CCn1cnc(N)n1 232556292 344682457 /nfs/dbraw/zinc/68/24/57/344682457.db2.gz PFAOTKNELHATQG-UHFFFAOYSA-N 0 0 152.201 0.827 10 0 ACAERN C[C@H]([C@H]1CCOC1)n1cc[nH]c1=O 231940466 344666614 /nfs/dbraw/zinc/66/66/14/344666614.db2.gz BZKFFZFIKFVYFQ-SFYZADRCSA-N 0 0 182.223 0.774 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc[nH]c1=O 231939963 344666617 /nfs/dbraw/zinc/66/66/17/344666617.db2.gz UAVVQZJKFVHMBM-NKWVEPMBSA-N 0 0 152.197 0.832 10 0 ACAERN CC1(n2cc[nH]c2=O)CC1 231940177 344666623 /nfs/dbraw/zinc/66/66/23/344666623.db2.gz SMTFKUUAWPQFIQ-UHFFFAOYSA-N 0 0 138.170 0.685 10 0 ACAERN C[C@@H]([C@@H]1CCOC1)n1cc[nH]c1=O 231940459 344666640 /nfs/dbraw/zinc/66/66/40/344666640.db2.gz BZKFFZFIKFVYFQ-JGVFFNPUSA-N 0 0 182.223 0.774 10 0 ACAERN CS[C@H](C)Cn1cc[nH]c1=O 231940018 344666649 /nfs/dbraw/zinc/66/66/49/344666649.db2.gz ZAUQNHINAWPSJF-ZCFIWIBFSA-N 0 0 172.253 0.928 10 0 ACAERN CC1(n2cc[nH]c2=O)CCOCC1 231940272 344666688 /nfs/dbraw/zinc/66/66/88/344666688.db2.gz INMPMFXDHSIRQY-UHFFFAOYSA-N 0 0 182.223 0.702 10 0 ACAERN CS[C@@H](C)Cn1cc[nH]c1=O 231940015 344666691 /nfs/dbraw/zinc/66/66/91/344666691.db2.gz ZAUQNHINAWPSJF-LURJTMIESA-N 0 0 172.253 0.928 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc[nH]c1=O 231939968 344666708 /nfs/dbraw/zinc/66/67/08/344666708.db2.gz UAVVQZJKFVHMBM-BQBZGAKWSA-N 0 0 152.197 0.832 10 0 ACAERN C[C@]1(n2cc[nH]c2=O)CCOC1 231940157 344666715 /nfs/dbraw/zinc/66/67/15/344666715.db2.gz TWKFCVDVKKJULN-QMMMGPOBSA-N 0 0 168.196 0.312 10 0 ACAERN C[C@H](C(=O)NC1CC1)n1cc[nH]c1=O 231939673 344666722 /nfs/dbraw/zinc/66/67/22/344666722.db2.gz PZTFTOCTANUNJP-ZCFIWIBFSA-N 0 0 195.222 0.016 10 0 ACAERN C[C@@H](C(=O)NC1CC1)n1cc[nH]c1=O 231939670 344666724 /nfs/dbraw/zinc/66/67/24/344666724.db2.gz PZTFTOCTANUNJP-LURJTMIESA-N 0 0 195.222 0.016 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc[nH]c1=O 231939960 344666735 /nfs/dbraw/zinc/66/67/35/344666735.db2.gz UAVVQZJKFVHMBM-RNFRBKRXSA-N 0 0 152.197 0.832 10 0 ACAERN Cn1ccc([C@H](O)[C@H]2CCCOC2)n1 231967408 344666946 /nfs/dbraw/zinc/66/69/46/344666946.db2.gz UPZHXATZQXOZDJ-WCBMZHEXSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@H](NN)c1cnn2ccncc12 231962436 344666950 /nfs/dbraw/zinc/66/69/50/344666950.db2.gz IENBKCFOYJKHOA-LURJTMIESA-N 0 0 177.211 0.254 10 0 ACAERN C[C@@H]1C[C@@](O)(c2ccn(C)n2)CCO1 231967477 344666952 /nfs/dbraw/zinc/66/69/52/344666952.db2.gz MBNOHZLLQVJUSE-PSASIEDQSA-N 0 0 196.250 0.807 10 0 ACAERN CN(C)Nc1nccc(C(=O)[O-])[nH+]1 231953755 344666963 /nfs/dbraw/zinc/66/69/63/344666963.db2.gz LGGBVNDXRSPOJP-UHFFFAOYSA-N 0 0 182.183 0.063 10 0 ACAERN C[C@@H](NN)c1cnn2ccccc12 231962429 344666967 /nfs/dbraw/zinc/66/69/67/344666967.db2.gz HMZFYUHDKKQPHA-SSDOTTSWSA-N 0 0 176.223 0.859 10 0 ACAERN Cn1ccc([C@]2(O)CCCOCC2)n1 231967754 344666979 /nfs/dbraw/zinc/66/69/79/344666979.db2.gz OXHVIKBVULPMAT-JTQLQIEISA-N 0 0 196.250 0.808 10 0 ACAERN COC[C@@](C)(O)c1ccn(C)n1 231967016 344667011 /nfs/dbraw/zinc/66/70/11/344667011.db2.gz TUICLDFAAOVGGQ-MRVPVSSYSA-N 0 0 170.212 0.274 10 0 ACAERN C[C@@H]1C[C@](O)(c2ccn(C)n2)CCO1 231967482 344667028 /nfs/dbraw/zinc/66/70/28/344667028.db2.gz MBNOHZLLQVJUSE-SCZZXKLOSA-N 0 0 196.250 0.807 10 0 ACAERN Cn1ccc([C@H](O)[C@@H]2CCCOC2)n1 231967406 344667047 /nfs/dbraw/zinc/66/70/47/344667047.db2.gz UPZHXATZQXOZDJ-PSASIEDQSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@@H](NN)c1cnn2ccncc12 231962434 344667054 /nfs/dbraw/zinc/66/70/54/344667054.db2.gz IENBKCFOYJKHOA-ZCFIWIBFSA-N 0 0 177.211 0.254 10 0 ACAERN Cn1ccc([C@@H](O)[C@@H]2CCCOC2)n1 231967403 344667062 /nfs/dbraw/zinc/66/70/62/344667062.db2.gz UPZHXATZQXOZDJ-SCZZXKLOSA-N 0 0 196.250 0.880 10 0 ACAERN COC[C@](C)(O)c1ccn(C)n1 231967021 344667071 /nfs/dbraw/zinc/66/70/71/344667071.db2.gz TUICLDFAAOVGGQ-QMMMGPOBSA-N 0 0 170.212 0.274 10 0 ACAERN Cn1ccc([C@H](O)c2cncn2C)n1 231967904 344667133 /nfs/dbraw/zinc/66/71/33/344667133.db2.gz MDMSEQOBFNNXRE-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN Cn1ccc([C@H](O)c2ccccn2)n1 231967236 344667145 /nfs/dbraw/zinc/66/71/45/344667145.db2.gz GIDGMMONGVSZQE-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN Cn1ccc([C@@]2(O)CCCOCC2)n1 231967752 344667181 /nfs/dbraw/zinc/66/71/81/344667181.db2.gz OXHVIKBVULPMAT-SNVBAGLBSA-N 0 0 196.250 0.808 10 0 ACAERN Cn1ccc([C@@H](O)c2cncn2C)n1 231967900 344667184 /nfs/dbraw/zinc/66/71/84/344667184.db2.gz MDMSEQOBFNNXRE-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1ccc([C@@H](O)c2ccccn2)n1 231967235 344667198 /nfs/dbraw/zinc/66/71/98/344667198.db2.gz GIDGMMONGVSZQE-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN Cn1ccc([C@@H](O)c2cncs2)n1 231968605 344667202 /nfs/dbraw/zinc/66/72/02/344667202.db2.gz DSQVEZBQRBERBL-MRVPVSSYSA-N 0 0 195.247 0.958 10 0 ACAERN Cn1ccc([C@@H](O)[C@H]2CCCOC2)n1 231967407 344667205 /nfs/dbraw/zinc/66/72/05/344667205.db2.gz UPZHXATZQXOZDJ-WPRPVWTQSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@H](NN)c1cnn2ccccc12 231962431 344667234 /nfs/dbraw/zinc/66/72/34/344667234.db2.gz HMZFYUHDKKQPHA-ZETCQYMHSA-N 0 0 176.223 0.859 10 0 ACAERN C[C@H]1C[C@](O)(c2ccn(C)n2)CCO1 231967484 344667246 /nfs/dbraw/zinc/66/72/46/344667246.db2.gz MBNOHZLLQVJUSE-WPRPVWTQSA-N 0 0 196.250 0.807 10 0 ACAERN CN[C@@H](c1ccn(C)n1)c1ncc[nH]1 231975085 344667421 /nfs/dbraw/zinc/66/74/21/344667421.db2.gz KMLYDUSOLSLEGR-QMMMGPOBSA-N 0 0 191.238 0.452 10 0 ACAERN Cn1ccc([C@@](C)(O)[C@H]2CCOC2)n1 231968809 344667428 /nfs/dbraw/zinc/66/74/28/344667428.db2.gz HHRDKAMFHALRPL-WPRPVWTQSA-N 0 0 196.250 0.664 10 0 ACAERN Cn1ccc(C(=O)c2cncn2C)n1 231969900 344667433 /nfs/dbraw/zinc/66/74/33/344667433.db2.gz PWKQVMNUYFJRNK-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN Cn1ccc(C(N)c2ccn(C)n2)n1 231972813 344667439 /nfs/dbraw/zinc/66/74/39/344667439.db2.gz CGALDFDOQQKAHW-UHFFFAOYSA-N 0 0 191.238 0.202 10 0 ACAERN Cn1ccc([C@H](N)c2cscn2)n1 231975165 344667445 /nfs/dbraw/zinc/66/74/45/344667445.db2.gz RGJDQTMFEVQLTJ-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1ccc([C@H](N)c2cncs2)n1 231975147 344667476 /nfs/dbraw/zinc/66/74/76/344667476.db2.gz QPNPTYQTSYVWHW-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1ccc([C@@H](N)c2cscn2)n1 231975164 344667502 /nfs/dbraw/zinc/66/75/02/344667502.db2.gz RGJDQTMFEVQLTJ-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN CSCC(=O)c1ccn(C)n1 231969149 344667508 /nfs/dbraw/zinc/66/75/08/344667508.db2.gz GRNZDJQOCRGNEC-UHFFFAOYSA-N 0 0 170.237 0.966 10 0 ACAERN CN[C@H](c1ccn(C)n1)c1ncc[nH]1 231975088 344667519 /nfs/dbraw/zinc/66/75/19/344667519.db2.gz KMLYDUSOLSLEGR-MRVPVSSYSA-N 0 0 191.238 0.452 10 0 ACAERN Cn1ccc([C@@](C)(O)[C@@H]2CCOC2)n1 231968803 344667536 /nfs/dbraw/zinc/66/75/36/344667536.db2.gz HHRDKAMFHALRPL-SCZZXKLOSA-N 0 0 196.250 0.664 10 0 ACAERN Cn1ccc(C(=O)[C@@H]2CCCO2)n1 231969299 344667561 /nfs/dbraw/zinc/66/75/61/344667561.db2.gz ZSHRKJZLAYCUHU-QMMMGPOBSA-N 0 0 180.207 0.782 10 0 ACAERN Cn1ccc([C@@H](N)c2ccncn2)n1 231972333 344667563 /nfs/dbraw/zinc/66/75/63/344667563.db2.gz WAZXVKUPUPQDGD-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccc([C@@H](O)c2ncccn2)n1 231970243 344667630 /nfs/dbraw/zinc/66/76/30/344667630.db2.gz ZTFXBOJQSMRFOX-MRVPVSSYSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ccc([C@@H](N)c2cncs2)n1 231975144 344667646 /nfs/dbraw/zinc/66/76/46/344667646.db2.gz QPNPTYQTSYVWHW-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1ccc([C@](C)(O)[C@H]2CCOC2)n1 231968811 344667661 /nfs/dbraw/zinc/66/76/61/344667661.db2.gz HHRDKAMFHALRPL-WCBMZHEXSA-N 0 0 196.250 0.664 10 0 ACAERN Cn1ccc(C(=O)c2ncc[nH]2)n1 231969720 344667668 /nfs/dbraw/zinc/66/76/68/344667668.db2.gz CJVNITBJGDEFOI-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN Cn1ccc([C@H](O)c2ncccn2)n1 231970246 344667679 /nfs/dbraw/zinc/66/76/79/344667679.db2.gz ZTFXBOJQSMRFOX-QMMMGPOBSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ccc(C(=O)[C@H]2CCCO2)n1 231969300 344667750 /nfs/dbraw/zinc/66/77/50/344667750.db2.gz ZSHRKJZLAYCUHU-MRVPVSSYSA-N 0 0 180.207 0.782 10 0 ACAERN Cn1ccc([C@@H](N)c2ncc[nH]2)n1 231975079 344667764 /nfs/dbraw/zinc/66/77/64/344667764.db2.gz MDHKTPAQRDZNEU-SSDOTTSWSA-N 0 0 177.211 0.191 10 0 ACAERN Cn1ccc([C@@H](O)c2ncc[nH]2)n1 231970986 344667797 /nfs/dbraw/zinc/66/77/97/344667797.db2.gz VRYWFGHMGFTNOI-SSDOTTSWSA-N 0 0 178.195 0.225 10 0 ACAERN Cn1ccc([C@H](O)c2ncc[nH]2)n1 231970988 344667830 /nfs/dbraw/zinc/66/78/30/344667830.db2.gz VRYWFGHMGFTNOI-ZETCQYMHSA-N 0 0 178.195 0.225 10 0 ACAERN Cn1ccc([C@](C)(O)[C@@H]2CCOC2)n1 231968806 344667834 /nfs/dbraw/zinc/66/78/34/344667834.db2.gz HHRDKAMFHALRPL-PSASIEDQSA-N 0 0 196.250 0.664 10 0 ACAERN Cn1ccc([C@H](N)c2ccncn2)n1 231972336 344667836 /nfs/dbraw/zinc/66/78/36/344667836.db2.gz WAZXVKUPUPQDGD-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccc(Cc2ccnc(N)c2)n1 231979920 344668023 /nfs/dbraw/zinc/66/80/23/344668023.db2.gz BTFPTZJZQHKRAX-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN Cn1ccc(-c2cnc(N)cn2)n1 231977983 344668303 /nfs/dbraw/zinc/66/83/03/344668303.db2.gz GADXKPYIXJZOFL-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1ccc(C2(F)CNC2)n1 231990016 344668652 /nfs/dbraw/zinc/66/86/52/344668652.db2.gz HKZLAFXRORMAAQ-UHFFFAOYSA-N 0 0 155.176 0.188 10 0 ACAERN N#CNC[C@H](O)c1ccsc1 231983592 344668639 /nfs/dbraw/zinc/66/86/39/344668639.db2.gz KXMNCGKXLDDCEW-ZETCQYMHSA-N 0 0 168.221 0.852 10 0 ACAERN CC1(CNC(N)=S)CCOCC1 232802491 344692016 /nfs/dbraw/zinc/69/20/16/344692016.db2.gz VDMPHXDWGVRRCS-UHFFFAOYSA-N 0 0 188.296 0.636 10 0 ACAERN O=CNC[C@H](O)c1ccsc1 231991125 344668758 /nfs/dbraw/zinc/66/87/58/344668758.db2.gz ZJPATYGIABYELE-ZETCQYMHSA-N 0 0 171.221 0.528 10 0 ACAERN Cn1ccc(C(=O)C2(N)CC2)n1 231993598 344669204 /nfs/dbraw/zinc/66/92/04/344669204.db2.gz NYPDBIFJXYOXEA-UHFFFAOYSA-N 0 0 165.196 0.094 10 0 ACAERN Cn1ccc(C(=O)c2csnn2)n1 231998729 344669264 /nfs/dbraw/zinc/66/92/64/344669264.db2.gz WWEZGJWNRUTLDY-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cn1ccc(C(=O)c2ccnnc2)n1 231998261 344669282 /nfs/dbraw/zinc/66/92/82/344669282.db2.gz UXHUZSITUXHREG-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1ccc([C@@H](N)c2cnsn2)n1 232006930 344669546 /nfs/dbraw/zinc/66/95/46/344669546.db2.gz BRUYVVXYGQHKTA-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1ccc([C@H](N)c2cnns2)n1 232009908 344669627 /nfs/dbraw/zinc/66/96/27/344669627.db2.gz YGWPKOYQKYOZSS-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1ccc([C@@H](N)c2cnns2)n1 232009906 344669653 /nfs/dbraw/zinc/66/96/53/344669653.db2.gz YGWPKOYQKYOZSS-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1ccc([C@H](N)c2cnsn2)n1 232006932 344669699 /nfs/dbraw/zinc/66/96/99/344669699.db2.gz BRUYVVXYGQHKTA-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN CC1(C)C[C@H]1CNC(N)=S 232849183 344695022 /nfs/dbraw/zinc/69/50/22/344695022.db2.gz ZUUBHXULODHGBM-YFKPBYRVSA-N 0 0 158.270 0.866 10 0 ACAERN Cn1ccc([C@@H](N)c2csnn2)n1 232011752 344670025 /nfs/dbraw/zinc/67/00/25/344670025.db2.gz LQSCNDLVGFYBTP-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1C[C@H]([C@@H](O)c2ccn(C)n2)CO1 232037620 344670031 /nfs/dbraw/zinc/67/00/31/344670031.db2.gz PYJXEFPSSYLVMY-KHQFGBGNSA-N 0 0 196.250 0.879 10 0 ACAERN C/C(=C\Cl)Cn1ncn(C)c1=O 232011969 344670061 /nfs/dbraw/zinc/67/00/61/344670061.db2.gz ZZLDTUXDWSYSGF-ZZXKWVIFSA-N 0 0 187.630 0.724 10 0 ACAERN Cn1ccc([C@H](N)c2ccnnc2)n1 232014642 344670082 /nfs/dbraw/zinc/67/00/82/344670082.db2.gz XQYNTKWZXMYRGM-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccc([C@@H](N)c2ccnnc2)n1 232014641 344670118 /nfs/dbraw/zinc/67/01/18/344670118.db2.gz XQYNTKWZXMYRGM-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN C[C@@H]1C[C@@H]([C@@H](O)c2ccn(C)n2)CO1 232037613 344670200 /nfs/dbraw/zinc/67/02/00/344670200.db2.gz PYJXEFPSSYLVMY-NQMVMOMDSA-N 0 0 196.250 0.879 10 0 ACAERN Cn1ccc([C@H](N)c2csnn2)n1 232011753 344670224 /nfs/dbraw/zinc/67/02/24/344670224.db2.gz LQSCNDLVGFYBTP-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1ccc([C@@H](NN)C(F)(F)F)n1 232047328 344670500 /nfs/dbraw/zinc/67/05/00/344670500.db2.gz WGCBVMFAYKHPLJ-RXMQYKEDSA-N 0 0 194.160 0.487 10 0 ACAERN Cn1ccc([C@@H](NN)C(F)F)n1 232050468 344670617 /nfs/dbraw/zinc/67/06/17/344670617.db2.gz QCXGBQCMDIUIGE-RXMQYKEDSA-N 0 0 176.170 0.190 10 0 ACAERN Cn1ccc([C@H](NN)C(F)(F)F)n1 232047330 344670621 /nfs/dbraw/zinc/67/06/21/344670621.db2.gz WGCBVMFAYKHPLJ-YFKPBYRVSA-N 0 0 194.160 0.487 10 0 ACAERN Cn1ccc([C@H](NN)C(F)F)n1 232050470 344670830 /nfs/dbraw/zinc/67/08/30/344670830.db2.gz QCXGBQCMDIUIGE-YFKPBYRVSA-N 0 0 176.170 0.190 10 0 ACAERN C[C@@H](O)c1cn(-c2cccnc2)nn1 232082010 344671231 /nfs/dbraw/zinc/67/12/31/344671231.db2.gz SRLXGNSEMXXGOP-SSDOTTSWSA-N 0 0 190.206 0.716 10 0 ACAERN OCc1cn(-c2cccnc2)nn1 232081997 344671350 /nfs/dbraw/zinc/67/13/50/344671350.db2.gz VYADFWONMRTXKH-UHFFFAOYSA-N 0 0 176.179 0.155 10 0 ACAERN c1ncc(NCc2cc[nH]n2)cn1 232087294 344671543 /nfs/dbraw/zinc/67/15/43/344671543.db2.gz RMLNJCIVVRWUHM-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN Cc1cncc(-n2cc[nH]c2=O)c1 232083643 344671561 /nfs/dbraw/zinc/67/15/61/344671561.db2.gz UOCYTDMLLGHWJU-UHFFFAOYSA-N 0 0 175.191 0.869 10 0 ACAERN c1ncc(NC[C@H]2CCOC2)cn1 232086812 344671626 /nfs/dbraw/zinc/67/16/26/344671626.db2.gz HQGJZOOJBPPZET-MRVPVSSYSA-N 0 0 179.223 0.925 10 0 ACAERN Cc1cncc(N2CCNC2=O)c1 232083648 344671634 /nfs/dbraw/zinc/67/16/34/344671634.db2.gz VORUYSIPHJQUHQ-UHFFFAOYSA-N 0 0 177.207 0.920 10 0 ACAERN COC[C@H](C)Nc1cncnc1 232086126 344671642 /nfs/dbraw/zinc/67/16/42/344671642.db2.gz SBXYNBRQBNSEAW-ZETCQYMHSA-N 0 0 167.212 0.923 10 0 ACAERN COC[C@@H](C)Nc1cncnc1 232086124 344671651 /nfs/dbraw/zinc/67/16/51/344671651.db2.gz SBXYNBRQBNSEAW-SSDOTTSWSA-N 0 0 167.212 0.923 10 0 ACAERN c1ncc(NCc2csnn2)cn1 232086438 344671666 /nfs/dbraw/zinc/67/16/66/344671666.db2.gz UHPHORDVWAGJAW-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN c1ncc(NC[C@@H]2CCOC2)cn1 232086810 344671681 /nfs/dbraw/zinc/67/16/81/344671681.db2.gz HQGJZOOJBPPZET-QMMMGPOBSA-N 0 0 179.223 0.925 10 0 ACAERN Cc1cncc(NS(N)(=O)=O)c1 232082438 344671704 /nfs/dbraw/zinc/67/17/04/344671704.db2.gz KSUGUQIUEBUBMZ-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN CC1(CNc2cncnc2)COC1 232087168 344671706 /nfs/dbraw/zinc/67/17/06/344671706.db2.gz YURWJBCYEIVARM-UHFFFAOYSA-N 0 0 179.223 0.925 10 0 ACAERN Cc1cncc(-n2cc(N)nn2)c1 232083538 344671711 /nfs/dbraw/zinc/67/17/11/344671711.db2.gz JWPYRWBAKUSVCI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cncc(N2C[C@@H](O)CC2=O)c1 232082326 344671729 /nfs/dbraw/zinc/67/17/29/344671729.db2.gz CEUKDBNKPQPWQF-VIFPVBQESA-N 0 0 192.218 0.488 10 0 ACAERN Cc1cncc(N2C[C@H](O)CC2=O)c1 232082329 344671736 /nfs/dbraw/zinc/67/17/36/344671736.db2.gz CEUKDBNKPQPWQF-SECBINFHSA-N 0 0 192.218 0.488 10 0 ACAERN Cc1cncc(-n2cnnc2CO)c1 232083641 344671756 /nfs/dbraw/zinc/67/17/56/344671756.db2.gz LGKKVEYMLRFWQJ-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN Cc1cncc(N2CCNCC2=O)c1 232082411 344671772 /nfs/dbraw/zinc/67/17/72/344671772.db2.gz LSXWMCMAHMMHKG-UHFFFAOYSA-N 0 0 191.234 0.326 10 0 ACAERN Cn1cncc1CNc1cncnc1 232087039 344671775 /nfs/dbraw/zinc/67/17/75/344671775.db2.gz UGZHXZHZEWVCFN-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cc1cncc(-n2cc(CO)nn2)c1 232082015 344671781 /nfs/dbraw/zinc/67/17/81/344671781.db2.gz PNDGMTMVXRGZHR-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN Cc1cncc(-n2ncc(N)n2)c1 232083850 344671783 /nfs/dbraw/zinc/67/17/83/344671783.db2.gz AVHOPGGUQQICAV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC1N=NC(=S)N1c1cncnc1 232090629 344671891 /nfs/dbraw/zinc/67/18/91/344671891.db2.gz LNCHFYPYLYTDFW-UHFFFAOYSA-N 0 0 193.235 0.654 10 0 ACAERN S=C(Nc1cncnc1)NC1CC1 232088435 344671936 /nfs/dbraw/zinc/67/19/36/344671936.db2.gz HPCWGIOMZBGHNM-UHFFFAOYSA-N 0 0 194.263 0.925 10 0 ACAERN C=CC(=O)Nc1cncnc1 232088313 344671963 /nfs/dbraw/zinc/67/19/63/344671963.db2.gz XPVINFZFYOXETA-UHFFFAOYSA-N 0 0 149.153 0.601 10 0 ACAERN NC(=S)CC(=O)Nc1cncnc1 232089742 344671983 /nfs/dbraw/zinc/67/19/83/344671983.db2.gz DRNXABPWXYFZSV-UHFFFAOYSA-N 0 0 196.235 0.091 10 0 ACAERN C[C@@H]1CN(c2cncnc2)CCC1=O 232089952 344672012 /nfs/dbraw/zinc/67/20/12/344672012.db2.gz URWWSZBTZJPRKJ-MRVPVSSYSA-N 0 0 191.234 0.892 10 0 ACAERN Clc1nncn1-c1cncnc1 232093920 344672032 /nfs/dbraw/zinc/67/20/32/344672032.db2.gz USIKIKINFUYKBD-UHFFFAOYSA-N 0 0 181.586 0.711 10 0 ACAERN CC(=O)CC(=O)Nc1cncnc1 232089536 344672038 /nfs/dbraw/zinc/67/20/38/344672038.db2.gz JZYFZBDBDWSNSJ-UHFFFAOYSA-N 0 0 179.179 0.394 10 0 ACAERN S=C1N=NCN1c1cncnc1 232090618 344672082 /nfs/dbraw/zinc/67/20/82/344672082.db2.gz NMCNDCYGHQTWND-UHFFFAOYSA-N 0 0 179.208 0.346 10 0 ACAERN CCNC(=S)Nc1cncnc1 232088406 344672126 /nfs/dbraw/zinc/67/21/26/344672126.db2.gz IZSAWFJXNDZANO-UHFFFAOYSA-N 0 0 182.252 0.783 10 0 ACAERN S=c1[nH]ccn1-c1cncnc1 232090599 344672154 /nfs/dbraw/zinc/67/21/54/344672154.db2.gz NZNFHHVCPZIEOP-UHFFFAOYSA-N 0 0 178.220 0.951 10 0 ACAERN C[C@H]1CN(c2cncnc2)CCC1=O 232089954 344672172 /nfs/dbraw/zinc/67/21/72/344672172.db2.gz URWWSZBTZJPRKJ-QMMMGPOBSA-N 0 0 191.234 0.892 10 0 ACAERN CCNC(=O)[C@@H]1CCO[C@@H]1CC 233488654 344702571 /nfs/dbraw/zinc/70/25/71/344702571.db2.gz QFEAFRPIBKPDAN-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN CCNCc1nnc(NC)o1 233514466 344702600 /nfs/dbraw/zinc/70/26/00/344702600.db2.gz CDKVIUHLKFIGTQ-UHFFFAOYSA-N 0 0 156.189 0.221 10 0 ACAERN O=C1NCCCN1c1cncnc1 232095520 344672414 /nfs/dbraw/zinc/67/24/14/344672414.db2.gz BGRNZHDHWCTIEY-UHFFFAOYSA-N 0 0 178.195 0.396 10 0 ACAERN C=CC(=O)Nc1nc(C)cc(OC)n1 232147255 344672418 /nfs/dbraw/zinc/67/24/18/344672418.db2.gz XZNGTVDCINHZFX-UHFFFAOYSA-N 0 0 193.206 0.918 10 0 ACAERN O=C(Nc1cncnc1)OCCO 232094075 344672422 /nfs/dbraw/zinc/67/24/22/344672422.db2.gz VAQGNCWLCDWDEN-UHFFFAOYSA-N 0 0 183.167 0.017 10 0 ACAERN Cc1cc(N)nn1-c1cncnc1 232096141 344672497 /nfs/dbraw/zinc/67/24/97/344672497.db2.gz XLZMLBSYAGCZRZ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN COC(=O)[C@@H]1CCN1c1cncnc1 232095614 344672505 /nfs/dbraw/zinc/67/25/05/344672505.db2.gz JNSWLIBQODUJKD-QMMMGPOBSA-N 0 0 193.206 0.228 10 0 ACAERN O=CNc1ccncc1F 232112230 344672542 /nfs/dbraw/zinc/67/25/42/344672542.db2.gz QYGNNROZXCJTPR-UHFFFAOYSA-N 0 0 140.117 0.789 10 0 ACAERN COC(=O)[C@H]1CCN1c1cncnc1 232095616 344672568 /nfs/dbraw/zinc/67/25/68/344672568.db2.gz JNSWLIBQODUJKD-MRVPVSSYSA-N 0 0 193.206 0.228 10 0 ACAERN C[C@@H](O)CCC(=O)Nc1cncnc1 232094068 344672649 /nfs/dbraw/zinc/67/26/49/344672649.db2.gz XMGWEAMPOZPHFO-SSDOTTSWSA-N 0 0 195.222 0.576 10 0 ACAERN C[C@H](O)CCC(=O)Nc1cncnc1 232094069 344672678 /nfs/dbraw/zinc/67/26/78/344672678.db2.gz XMGWEAMPOZPHFO-ZETCQYMHSA-N 0 0 195.222 0.576 10 0 ACAERN Nc1cc(CC2CCC2)nn1CCO 232161105 344672841 /nfs/dbraw/zinc/67/28/41/344672841.db2.gz MSBVLGOUWMZGGG-UHFFFAOYSA-N 0 0 195.266 0.800 10 0 ACAERN Nc1nc(N)nc(CC2CCC2)n1 232155738 344672894 /nfs/dbraw/zinc/67/28/94/344672894.db2.gz MAYGFUALRYKXBA-UHFFFAOYSA-N 0 0 179.227 0.379 10 0 ACAERN Nc1noc(CC2CCC2)n1 232170731 344672938 /nfs/dbraw/zinc/67/29/38/344672938.db2.gz JCNXIEIVDFUQJY-UHFFFAOYSA-N 0 0 153.185 0.994 10 0 ACAERN Cn1nc(CC2CCC2)nc1N 232155742 344672963 /nfs/dbraw/zinc/67/29/63/344672963.db2.gz DRSPBQIZQMKSBI-UHFFFAOYSA-N 0 0 166.228 0.740 10 0 ACAERN NN1C(=S)N=NC1CC1CCC1 232162490 344673066 /nfs/dbraw/zinc/67/30/66/344673066.db2.gz FSKTZEWVLCTXPG-UHFFFAOYSA-N 0 0 184.268 0.623 10 0 ACAERN NC(=O)NC(=O)CC1CCC1 232173910 344673091 /nfs/dbraw/zinc/67/30/91/344673091.db2.gz RQLZRUFOEHEMJT-UHFFFAOYSA-N 0 0 156.185 0.372 10 0 ACAERN c1cnc(CNc2nncs2)cn1 232289120 344674262 /nfs/dbraw/zinc/67/42/62/344674262.db2.gz DKCBKHZGEYTWCT-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN c1cc(CNc2cnns2)ncn1 232290449 344674174 /nfs/dbraw/zinc/67/41/74/344674174.db2.gz SZEPFFBWIIRGFZ-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN c1nnsc1NC1COC1 232290561 344674253 /nfs/dbraw/zinc/67/42/53/344674253.db2.gz PNCLQAXTRHLHJI-UHFFFAOYSA-N 0 0 157.198 0.349 10 0 ACAERN CC1=CC(=O)N(c2nncs2)C1=O 232289511 344674317 /nfs/dbraw/zinc/67/43/17/344674317.db2.gz JBLWXKRMUHVGCL-UHFFFAOYSA-N 0 0 195.203 0.358 10 0 ACAERN c1cc(CNc2nncs2)ncn1 232287768 344674376 /nfs/dbraw/zinc/67/43/76/344674376.db2.gz DMNFQSJMSPJGBW-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN COC(=O)[C@@H](C)Nc1cnns1 232291578 344674722 /nfs/dbraw/zinc/67/47/22/344674722.db2.gz LOVKWIQQQXDDQB-SCSAIBSYSA-N 0 0 187.224 0.512 10 0 ACAERN CC1(CNc2cnns2)COC1 232291707 344674724 /nfs/dbraw/zinc/67/47/24/344674724.db2.gz HBUNXLVWNPBLCX-UHFFFAOYSA-N 0 0 185.252 0.987 10 0 ACAERN COC(=O)[C@H](C)Nc1cnns1 232291580 344674726 /nfs/dbraw/zinc/67/47/26/344674726.db2.gz LOVKWIQQQXDDQB-BYPYZUCNSA-N 0 0 187.224 0.512 10 0 ACAERN c1nnsc1N[C@@H]1CCOC1 232291890 344674745 /nfs/dbraw/zinc/67/47/45/344674745.db2.gz FNOSEVPTOGLBDK-RXMQYKEDSA-N 0 0 171.225 0.739 10 0 ACAERN CC(=O)CC(=O)Nc1cnns1 232292706 344674798 /nfs/dbraw/zinc/67/47/98/344674798.db2.gz VQKOJAVEGGVYCA-UHFFFAOYSA-N 0 0 185.208 0.456 10 0 ACAERN Cn1cc(CNc2cnns2)nn1 232292206 344674805 /nfs/dbraw/zinc/67/48/05/344674805.db2.gz BMGKUEANWNJXLU-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN c1cc(CNc2cnns2)n[nH]1 232291836 344674809 /nfs/dbraw/zinc/67/48/09/344674809.db2.gz ACDIJNPROVKGOT-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN c1nnsc1NC[C@H]1CCOC1 232291370 344674822 /nfs/dbraw/zinc/67/48/22/344674822.db2.gz SGFJBNKVMRRXSD-ZCFIWIBFSA-N 0 0 185.252 0.987 10 0 ACAERN c1cnc(CNc2cnns2)cn1 232292204 344674847 /nfs/dbraw/zinc/67/48/47/344674847.db2.gz ZPYVNHFCJROTJE-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN Cn1ccnc1CNc1cnns1 232291884 344674866 /nfs/dbraw/zinc/67/48/66/344674866.db2.gz MZFGSJZCAWIZCZ-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN c1nc(CNc2cnns2)c[nH]1 232291476 344674884 /nfs/dbraw/zinc/67/48/84/344674884.db2.gz UGUONIAMEHUOLY-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN c1nnsc1N[C@H]1CCOC1 232291891 344674925 /nfs/dbraw/zinc/67/49/25/344674925.db2.gz FNOSEVPTOGLBDK-YFKPBYRVSA-N 0 0 171.225 0.739 10 0 ACAERN c1nnsc1NC[C@@H]1CCOC1 232291368 344674938 /nfs/dbraw/zinc/67/49/38/344674938.db2.gz SGFJBNKVMRRXSD-LURJTMIESA-N 0 0 185.252 0.987 10 0 ACAERN CC[C@@H](C)Cn1ncc(N)cc1=O 232373003 344675658 /nfs/dbraw/zinc/67/56/58/344675658.db2.gz KPEYLYNSQLLSJC-SSDOTTSWSA-N 0 0 181.239 0.872 10 0 ACAERN Cn1ncc(NC2CCC2)cc1=O 232380358 344675667 /nfs/dbraw/zinc/67/56/67/344675667.db2.gz NXHXURVZDFQGKB-UHFFFAOYSA-N 0 0 179.223 0.745 10 0 ACAERN Cc1cc(O)ccc1C(=O)NC(N)=O 232377313 344675686 /nfs/dbraw/zinc/67/56/86/344675686.db2.gz XSASAAYBOFRPSU-UHFFFAOYSA-N 0 0 194.190 0.509 10 0 ACAERN CCn1ncc(NC)cc1=O 232374490 344675699 /nfs/dbraw/zinc/67/56/99/344675699.db2.gz JXQUFLZBKRWRNR-UHFFFAOYSA-N 0 0 153.185 0.305 10 0 ACAERN CC(C)CNc1cnn(C)c(=O)c1 232383286 344675709 /nfs/dbraw/zinc/67/57/09/344675709.db2.gz NWSZEZUVDKBHQG-UHFFFAOYSA-N 0 0 181.239 0.848 10 0 ACAERN CNc1cnn(CC(C)C)c(=O)c1 232373965 344675746 /nfs/dbraw/zinc/67/57/46/344675746.db2.gz SGSAPRRWQGZPEL-UHFFFAOYSA-N 0 0 181.239 0.941 10 0 ACAERN CC[C@H](C)Cn1ncc(N)cc1=O 232373005 344675797 /nfs/dbraw/zinc/67/57/97/344675797.db2.gz KPEYLYNSQLLSJC-ZETCQYMHSA-N 0 0 181.239 0.872 10 0 ACAERN Cn1nc2c(cc1=O)NCCC2 232372586 344675813 /nfs/dbraw/zinc/67/58/13/344675813.db2.gz PYDXLDJBSIGKMH-UHFFFAOYSA-N 0 0 165.196 0.138 10 0 ACAERN CC(C)Nc1cnn(C)c(=O)c1 232377209 344675886 /nfs/dbraw/zinc/67/58/86/344675886.db2.gz KPADOMDHKXELIK-UHFFFAOYSA-N 0 0 167.212 0.601 10 0 ACAERN CC(C)Cn1ncc(N)cc1=O 232372854 344675894 /nfs/dbraw/zinc/67/58/94/344675894.db2.gz IIGAWGLDVAKMSL-UHFFFAOYSA-N 0 0 167.212 0.482 10 0 ACAERN Cn1ncc(NCC2CC2)cc1=O 232384038 344675904 /nfs/dbraw/zinc/67/59/04/344675904.db2.gz GPJJETOWGAEIBK-UHFFFAOYSA-N 0 0 179.223 0.602 10 0 ACAERN Cc1cc(C(=O)NC#N)ccc1O 232368747 344675907 /nfs/dbraw/zinc/67/59/07/344675907.db2.gz XWDQECOUCSDCHV-UHFFFAOYSA-N 0 0 176.175 0.912 10 0 ACAERN Cc1cc(O)ccc1C(=O)NC#N 232368749 344675947 /nfs/dbraw/zinc/67/59/47/344675947.db2.gz JZWHLECZKIWVEB-UHFFFAOYSA-N 0 0 176.175 0.912 10 0 ACAERN CCCn1ncc(N)cc1=O 232372968 344675962 /nfs/dbraw/zinc/67/59/62/344675962.db2.gz HOVZNEUACVPVNQ-UHFFFAOYSA-N 0 0 153.185 0.236 10 0 ACAERN O=C1CN=C(c2ccc(O)c(F)c2)N1 232351572 344675970 /nfs/dbraw/zinc/67/59/70/344675970.db2.gz JCMNTALCGZIIKR-UHFFFAOYSA-N 0 0 194.165 0.408 10 0 ACAERN CCNc1cnn(CC)c(=O)c1 232375713 344675985 /nfs/dbraw/zinc/67/59/85/344675985.db2.gz HUAQYKNIDGMWTK-UHFFFAOYSA-N 0 0 167.212 0.695 10 0 ACAERN CCCNc1cnn(C)c(=O)c1 232379227 344675993 /nfs/dbraw/zinc/67/59/93/344675993.db2.gz OTLCVMFQJCFCOK-UHFFFAOYSA-N 0 0 167.212 0.602 10 0 ACAERN CCn1nc2c(cc1=O)NCCC2 232372497 344676024 /nfs/dbraw/zinc/67/60/24/344676024.db2.gz QRSWEUCCADJKHC-UHFFFAOYSA-N 0 0 179.223 0.621 10 0 ACAERN CCCCn1ncc(N)cc1=O 232373188 344676028 /nfs/dbraw/zinc/67/60/28/344676028.db2.gz ALRRWKCFRSGOCP-UHFFFAOYSA-N 0 0 167.212 0.626 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[NH2+]C1CC1 232422787 344676137 /nfs/dbraw/zinc/67/61/37/344676137.db2.gz HFPIJPYPOIAGOW-BQBZGAKWSA-N 0 0 155.197 0.602 10 0 ACAERN C[NH2+][C@H]1CC[C@H]1C(=O)[O-] 232422691 344676159 /nfs/dbraw/zinc/67/61/59/344676159.db2.gz FIUUGIQYMKJQGW-UHNVWZDZSA-N 0 0 129.159 0.069 10 0 ACAERN CC[NH2+][C@@H]1CC[C@@H]1C(=O)[O-] 232422975 344676169 /nfs/dbraw/zinc/67/61/69/344676169.db2.gz DJWMYDBFNIVURE-NTSWFWBYSA-N 0 0 143.186 0.459 10 0 ACAERN CC(C)[NH2+][C@@H]1CC[C@H]1C(=O)[O-] 232422886 344676214 /nfs/dbraw/zinc/67/62/14/344676214.db2.gz YTUJFDZRKSRYET-RNFRBKRXSA-N 0 0 157.213 0.848 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH2+]C1CC1 232422791 344676232 /nfs/dbraw/zinc/67/62/32/344676232.db2.gz HFPIJPYPOIAGOW-NKWVEPMBSA-N 0 0 155.197 0.602 10 0 ACAERN CC[NH2+][C@@H]1CC[C@H]1C(=O)[O-] 232422978 344676275 /nfs/dbraw/zinc/67/62/75/344676275.db2.gz DJWMYDBFNIVURE-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]C1CC1 232422789 344676280 /nfs/dbraw/zinc/67/62/80/344676280.db2.gz HFPIJPYPOIAGOW-RNFRBKRXSA-N 0 0 155.197 0.602 10 0 ACAERN C[NH2+][C@@H]1CC[C@H]1C(=O)[O-] 232422689 344676290 /nfs/dbraw/zinc/67/62/90/344676290.db2.gz FIUUGIQYMKJQGW-RFZPGFLSSA-N 0 0 129.159 0.069 10 0 ACAERN CC(C)[NH2+][C@H]1CC[C@@H]1C(=O)[O-] 232422884 344676294 /nfs/dbraw/zinc/67/62/94/344676294.db2.gz YTUJFDZRKSRYET-BQBZGAKWSA-N 0 0 157.213 0.848 10 0 ACAERN CC[NH2+][C@H]1CC[C@@H]1C(=O)[O-] 232422976 344676297 /nfs/dbraw/zinc/67/62/97/344676297.db2.gz DJWMYDBFNIVURE-WDSKDSINSA-N 0 0 143.186 0.459 10 0 ACAERN CC(C)[NH2+][C@@H]1CC[C@@H]1C(=O)[O-] 232422882 344676318 /nfs/dbraw/zinc/67/63/18/344676318.db2.gz YTUJFDZRKSRYET-NKWVEPMBSA-N 0 0 157.213 0.848 10 0 ACAERN C[NH2+]Cc1csc(C(=O)[O-])n1 232422694 344676340 /nfs/dbraw/zinc/67/63/40/344676340.db2.gz OTJBRNPDTXTZKX-UHFFFAOYSA-N 0 0 172.209 0.561 10 0 ACAERN NC(=O)NC(=O)c1ccc(O)cc1F 232390612 344676355 /nfs/dbraw/zinc/67/63/55/344676355.db2.gz XVLNKKIYPYNRJT-UHFFFAOYSA-N 0 0 198.153 0.340 10 0 ACAERN C[NH2+][C@@H]1CC[C@@H]1C(=O)[O-] 232422686 344676362 /nfs/dbraw/zinc/67/63/62/344676362.db2.gz FIUUGIQYMKJQGW-CRCLSJGQSA-N 0 0 129.159 0.069 10 0 ACAERN C[NH2+][C@H]1CC[C@@H]1C(=O)[O-] 232422688 344676368 /nfs/dbraw/zinc/67/63/68/344676368.db2.gz FIUUGIQYMKJQGW-WHFBIAKZSA-N 0 0 129.159 0.069 10 0 ACAERN C[NH2+]Cc1ccoc1C(=O)[O-] 232422641 344676471 /nfs/dbraw/zinc/67/64/71/344676471.db2.gz UEAWILAWBYPFDV-UHFFFAOYSA-N 0 0 155.153 0.697 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH2+]C1CC1 232422785 344676516 /nfs/dbraw/zinc/67/65/16/344676516.db2.gz HFPIJPYPOIAGOW-RQJHMYQMSA-N 0 0 155.197 0.602 10 0 ACAERN CC[NH2+][C@H]1CC[C@H]1C(=O)[O-] 232422980 344676545 /nfs/dbraw/zinc/67/65/45/344676545.db2.gz DJWMYDBFNIVURE-RITPCOANSA-N 0 0 143.186 0.459 10 0 ACAERN CC(C)[NH2+][C@H]1CC[C@H]1C(=O)[O-] 232422887 344676572 /nfs/dbraw/zinc/67/65/72/344676572.db2.gz YTUJFDZRKSRYET-RQJHMYQMSA-N 0 0 157.213 0.848 10 0 ACAERN NC(=O)[C@@H](O)c1ccc(O)c(F)c1 232447985 344676801 /nfs/dbraw/zinc/67/68/01/344676801.db2.gz KVNNKJSVRCCYBZ-ZETCQYMHSA-N 0 0 185.154 0.050 10 0 ACAERN CC(=O)NCCNc1cc(C)cnn1 232451150 344676962 /nfs/dbraw/zinc/67/69/62/344676962.db2.gz DMQRDSVFKCVPET-UHFFFAOYSA-N 0 0 194.238 0.333 10 0 ACAERN NC(=O)[C@H](O)c1ccc(O)c(F)c1 232447986 344677070 /nfs/dbraw/zinc/67/70/70/344677070.db2.gz KVNNKJSVRCCYBZ-SSDOTTSWSA-N 0 0 185.154 0.050 10 0 ACAERN C[NH+]1CCC(N/C=C/C(=O)[O-])CC1 232449681 344677115 /nfs/dbraw/zinc/67/71/15/344677115.db2.gz BXLCYKPVMGBIMX-GORDUTHDSA-N 0 0 184.239 0.269 10 0 ACAERN CC(=O)C1(CCO)CC1 232451604 344677429 /nfs/dbraw/zinc/67/74/29/344677429.db2.gz BAUFKJJZDRTTNZ-UHFFFAOYSA-N 0 0 128.171 0.738 10 0 ACAERN C1C[C@@H]([C@@H]2CCOC2)n2nnnc2N1 232462315 344677864 /nfs/dbraw/zinc/67/78/64/344677864.db2.gz UWMCVKUECPDFBQ-RQJHMYQMSA-N 0 0 195.226 0.066 10 0 ACAERN c1cnnc(CNc2ncns2)c1 232463509 344678119 /nfs/dbraw/zinc/67/81/19/344678119.db2.gz YWWNDQWQZWAIMJ-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN C1C[C@@H]([C@H]2CCOC2)n2nnnc2N1 232462527 344678166 /nfs/dbraw/zinc/67/81/66/344678166.db2.gz UWMCVKUECPDFBQ-BQBZGAKWSA-N 0 0 195.226 0.066 10 0 ACAERN c1cnnc(CNc2nncs2)c1 232463783 344678229 /nfs/dbraw/zinc/67/82/29/344678229.db2.gz FYEVGMVCOKADAL-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CC(=O)CC(=O)Nc1nnc(C)o1 232464185 344678332 /nfs/dbraw/zinc/67/83/32/344678332.db2.gz JTANRQXJNAEJTK-UHFFFAOYSA-N 0 0 183.167 0.296 10 0 ACAERN C/C=C/CNN1CCN(C)CC1 232465501 344678340 /nfs/dbraw/zinc/67/83/40/344678340.db2.gz SCZGJXWFBFMTTJ-ONEGZZNKSA-N 0 0 169.272 0.315 10 0 ACAERN c1cc(CNc2ncns2)ncn1 232463538 344678394 /nfs/dbraw/zinc/67/83/94/344678394.db2.gz ILDIYEPOUNPTHY-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CC(=O)CC(=O)Nc1nc(C)co1 232464098 344678412 /nfs/dbraw/zinc/67/84/12/344678412.db2.gz PJOAVYFSAWHGJB-UHFFFAOYSA-N 0 0 182.179 0.901 10 0 ACAERN C1C[C@H]2[C@H](C1)CNc1nnnn12 232466926 344678743 /nfs/dbraw/zinc/67/87/43/344678743.db2.gz HXCZSNRQHWZHDB-RITPCOANSA-N 0 0 165.200 0.440 10 0 ACAERN c1cnn(Cc2nnc(C3CC3)[nH]2)c1 232471222 344679420 /nfs/dbraw/zinc/67/94/20/344679420.db2.gz MUOYGGCVPAOVQC-UHFFFAOYSA-N 0 0 189.222 0.927 10 0 ACAERN C1C[C@H](C2CC2)n2nnnc2N1 232469546 344679436 /nfs/dbraw/zinc/67/94/36/344679436.db2.gz KYFJRXPLTZOBDV-ZCFIWIBFSA-N 0 0 165.200 0.440 10 0 ACAERN CC(C)(C1CC1)N1CCC(=O)C1=O 232516617 344680530 /nfs/dbraw/zinc/68/05/30/344680530.db2.gz MLUNZAINWVVGMI-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN CC(C)(C1CC1)N1CC(=O)NC1=O 232516593 344680342 /nfs/dbraw/zinc/68/03/42/344680342.db2.gz UZMITNHMHOHMHP-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN CC(C)(C)Nc1nnc(CN)o1 232494543 344680403 /nfs/dbraw/zinc/68/04/03/344680403.db2.gz LKEUTUCCWSZCAE-UHFFFAOYSA-N 0 0 170.216 0.739 10 0 ACAERN CC(C)(C1CC1)N1CC(=O)CC1=O 232516586 344680503 /nfs/dbraw/zinc/68/05/03/344680503.db2.gz XPZPRCGESZQTIH-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN CC(C)(C1CC1)N1C(=O)CNC1=O 232516565 344680525 /nfs/dbraw/zinc/68/05/25/344680525.db2.gz LACFIUJNZGRIGT-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN CC(C)(C1CC1)n1nnnc1N 232519533 344680751 /nfs/dbraw/zinc/68/07/51/344680751.db2.gz TYEHWYDQRBJHAQ-UHFFFAOYSA-N 0 0 167.216 0.400 10 0 ACAERN CC(C)(CNc1ccncn1)C(N)=O 232518853 344680755 /nfs/dbraw/zinc/68/07/55/344680755.db2.gz FUNMWMYIOJSDNA-UHFFFAOYSA-N 0 0 194.238 0.400 10 0 ACAERN CC(C)(C1CC1)N1CCNCC1=O 232516740 344680771 /nfs/dbraw/zinc/68/07/71/344680771.db2.gz QGQUHRDWMPRCNY-UHFFFAOYSA-N 0 0 182.267 0.607 10 0 ACAERN CC(C)(C1CC1)N1CNCC1=O 232516832 344680790 /nfs/dbraw/zinc/68/07/90/344680790.db2.gz LUWNAOIZCFFFRH-UHFFFAOYSA-N 0 0 168.240 0.564 10 0 ACAERN CC(C)(C1CC1)N1C[C@@H](O)CC1=O 232516892 344680810 /nfs/dbraw/zinc/68/08/10/344680810.db2.gz XFPILKGMXSGCHU-QMMMGPOBSA-N 0 0 183.251 0.768 10 0 ACAERN CC(C)(CO)Nc1cc(N)ns1 232517734 344680814 /nfs/dbraw/zinc/68/08/14/344680814.db2.gz UOTTVWSWHODBCA-UHFFFAOYSA-N 0 0 187.268 0.908 10 0 ACAERN CC(C)(O)CNc1cc(N)ns1 232524998 344681024 /nfs/dbraw/zinc/68/10/24/344681024.db2.gz MDRRASCBVNSBFC-UHFFFAOYSA-N 0 0 187.268 0.908 10 0 ACAERN CC(C)(C1CC1)N1C[C@H](O)CC1=O 232516938 344681080 /nfs/dbraw/zinc/68/10/80/344681080.db2.gz XFPILKGMXSGCHU-MRVPVSSYSA-N 0 0 183.251 0.768 10 0 ACAERN CC(C)(Nc1n[nH]c(N)n1)C1CC1 232539962 344681383 /nfs/dbraw/zinc/68/13/83/344681383.db2.gz YGYZGWBWAZOIMD-UHFFFAOYSA-N 0 0 181.243 0.987 10 0 ACAERN CC(C)(NC(=S)NN)C1CC1 232536474 344681633 /nfs/dbraw/zinc/68/16/33/344681633.db2.gz JWMNHOHPNDWOOV-UHFFFAOYSA-N 0 0 173.285 0.513 10 0 ACAERN CC(C)(O)C(=O)Cc1ccncc1 232555763 344682284 /nfs/dbraw/zinc/68/22/84/344682284.db2.gz JFQJOEMSQPYFBG-UHFFFAOYSA-N 0 0 179.219 0.964 10 0 ACAERN CC(C)(C)Oc1cc(=O)[nH]cn1 232555356 344682372 /nfs/dbraw/zinc/68/23/72/344682372.db2.gz GZNDSILAJJZFRJ-UHFFFAOYSA-N 0 0 168.196 0.947 10 0 ACAERN CC(C)(O)C(=O)Cc1cccnc1 232555535 344682446 /nfs/dbraw/zinc/68/24/46/344682446.db2.gz VLZMNSZJLGNOHM-UHFFFAOYSA-N 0 0 179.219 0.964 10 0 ACAERN CC(C)(C)Oc1nc[nH]c(=O)c1N 232557971 344682654 /nfs/dbraw/zinc/68/26/54/344682654.db2.gz RLJRCSYHQFMIFG-UHFFFAOYSA-N 0 0 183.211 0.529 10 0 ACAERN CC(C)(O)C[C@@H]1COCC[C@H]1O 232560587 344682747 /nfs/dbraw/zinc/68/27/47/344682747.db2.gz YPHJCDXIMGCMGU-HTQZYQBOSA-N 0 0 174.240 0.545 10 0 ACAERN CC(C)(C)Oc1ncc[nH]c1=O 232558725 344682754 /nfs/dbraw/zinc/68/27/54/344682754.db2.gz OSPKFSRDLJTUAX-UHFFFAOYSA-N 0 0 168.196 0.947 10 0 ACAERN CC(C)(O)C[C@H]1COCC[C@H]1O 232560919 344682951 /nfs/dbraw/zinc/68/29/51/344682951.db2.gz YPHJCDXIMGCMGU-JGVFFNPUSA-N 0 0 174.240 0.545 10 0 ACAERN CC(C)(O)C[C@H]1COCC[C@@H]1O 232560894 344682955 /nfs/dbraw/zinc/68/29/55/344682955.db2.gz YPHJCDXIMGCMGU-YUMQZZPRSA-N 0 0 174.240 0.545 10 0 ACAERN CC1(NC(=O)C(C)(C)O)CC1 232561383 344682972 /nfs/dbraw/zinc/68/29/72/344682972.db2.gz OOJPJWYMCWOIEO-UHFFFAOYSA-N 0 0 157.213 0.426 10 0 ACAERN CC(C)(O)C[C@H]1COCCC1=O 232560853 344682982 /nfs/dbraw/zinc/68/29/82/344682982.db2.gz NWPYBJGAIMVSPL-ZETCQYMHSA-N 0 0 172.224 0.753 10 0 ACAERN CC1(NC(=O)C(C)(C)O)CCC1 232561422 344683055 /nfs/dbraw/zinc/68/30/55/344683055.db2.gz USKQOLSTHZUBOU-UHFFFAOYSA-N 0 0 171.240 0.816 10 0 ACAERN CC(C)(O)C(=O)N[C@@H]1CCCOC1 232568141 344683614 /nfs/dbraw/zinc/68/36/14/344683614.db2.gz AXQVKFSJNKPJOJ-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN CC(C)(O)[C@@H](O)c1cccnc1N 232568361 344683649 /nfs/dbraw/zinc/68/36/49/344683649.db2.gz ZHJIASBNUIYQOM-ZETCQYMHSA-N 0 0 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344684488 /nfs/dbraw/zinc/68/44/88/344684488.db2.gz WKWXNWMHBQWMJG-UHFFFAOYSA-N 0 0 166.180 0.430 10 0 ACAERN CC(C)=CCNC(=O)[C@H]1CNC(=O)C1 232591533 344684847 /nfs/dbraw/zinc/68/48/47/344684847.db2.gz BBEXAKTZVOIYDK-MRVPVSSYSA-N 0 0 196.250 0.205 10 0 ACAERN CC(C)=CCNC(=O)[C@@H]1CNC(=O)C1 232591167 344684882 /nfs/dbraw/zinc/68/48/82/344684882.db2.gz BBEXAKTZVOIYDK-QMMMGPOBSA-N 0 0 196.250 0.205 10 0 ACAERN COC(=O)c1c(N)nsc1N 234640570 344724585 /nfs/dbraw/zinc/72/45/85/344724585.db2.gz NKVIWYKJOABXRL-UHFFFAOYSA-N 0 0 173.197 0.094 10 0 ACAERN CC(C)=CCNN1CCOCC1 232621806 344685971 /nfs/dbraw/zinc/68/59/71/344685971.db2.gz OWDMTRMJPFJZMN-UHFFFAOYSA-N 0 0 170.256 0.789 10 0 ACAERN CC(=O)[C@]1(CCF)CCOC1=O 232621072 344685974 /nfs/dbraw/zinc/68/59/74/344685974.db2.gz PZRAKAMTDIHENS-QMMMGPOBSA-N 0 0 174.171 0.868 10 0 ACAERN COC(=O)CC(=O)CN1CCCCC1 232619072 344686070 /nfs/dbraw/zinc/68/60/70/344686070.db2.gz XFIQGHCFCVMHNH-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN CC(C)NC(=O)c1cncc(N)n1 232631481 344686232 /nfs/dbraw/zinc/68/62/32/344686232.db2.gz JKTXIDYZSMMMRS-UHFFFAOYSA-N 0 0 180.211 0.197 10 0 ACAERN CC(C)=CCNS(C)(=O)=O 232624923 344686297 /nfs/dbraw/zinc/68/62/97/344686297.db2.gz AXUXSGZRJWWIEL-UHFFFAOYSA-N 0 0 163.242 0.502 10 0 ACAERN CC(C)N(C)c1nnc(N)o1 232641699 344686730 /nfs/dbraw/zinc/68/67/30/344686730.db2.gz VBZWAKXZZQGHOK-UHFFFAOYSA-N 0 0 156.189 0.496 10 0 ACAERN CC(C)Oc1ncc[nH]c1=O 232673640 344687364 /nfs/dbraw/zinc/68/73/64/344687364.db2.gz AUDQHIJOURUQDZ-UHFFFAOYSA-N 0 0 154.169 0.557 10 0 ACAERN CC(C)NCc1nnc(N)o1 232664108 344687438 /nfs/dbraw/zinc/68/74/38/344687438.db2.gz QBLIGZICEKNXRG-UHFFFAOYSA-N 0 0 156.189 0.150 10 0 ACAERN CC(C)OCCCNC#N 232676007 344687482 /nfs/dbraw/zinc/68/74/82/344687482.db2.gz AHYHKDGZFVKWNA-UHFFFAOYSA-N 0 0 142.202 0.872 10 0 ACAERN CC(C)CNc1nnc(CN)o1 232659100 344687491 /nfs/dbraw/zinc/68/74/91/344687491.db2.gz JXVPKMDILOIFIX-UHFFFAOYSA-N 0 0 170.216 0.596 10 0 ACAERN CCC(=O)NCCc1noc(CC)n1 232675358 344687514 /nfs/dbraw/zinc/68/75/14/344687514.db2.gz INAJMUUANUNONH-UHFFFAOYSA-N 0 0 197.238 0.701 10 0 ACAERN CC(C)NC(=O)c1c[nH]ccc1=O 232701493 344687848 /nfs/dbraw/zinc/68/78/48/344687848.db2.gz FSLPAINARUTDSK-UHFFFAOYSA-N 0 0 180.207 0.513 10 0 ACAERN Cn1ncnc1C(=O)C(F)(F)F 232693461 344687888 /nfs/dbraw/zinc/68/78/88/344687888.db2.gz LHOKPTAHIWFGDY-UHFFFAOYSA-N 0 0 179.101 0.560 10 0 ACAERN CCOC(=O)N[C@H](C)CC(=O)OC 232683753 344687904 /nfs/dbraw/zinc/68/79/04/344687904.db2.gz AXFVKVXHZDQMGP-ZCFIWIBFSA-N 0 0 189.211 0.684 10 0 ACAERN COC(=O)c1c(C)[nH]c(C(N)=O)c1C 232701464 344687969 /nfs/dbraw/zinc/68/79/69/344687969.db2.gz CYHNBOBJAOILEY-UHFFFAOYSA-N 0 0 196.206 0.517 10 0 ACAERN CC(C)[C@@H](O)C(=O)C1CC1 232708255 344688063 /nfs/dbraw/zinc/68/80/63/344688063.db2.gz XLHLTNJSWAZECR-SSDOTTSWSA-N 0 0 142.198 0.982 10 0 ACAERN CC(C)[C@@H]1CCNc2nnnn21 232692158 344688153 /nfs/dbraw/zinc/68/81/53/344688153.db2.gz AAIQOLWPRZDQLW-LURJTMIESA-N 0 0 167.216 0.686 10 0 ACAERN 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/nfs/dbraw/zinc/68/90/20/344689020.db2.gz LQYAPVBXVPFEOW-SECBINFHSA-N 0 0 181.239 0.219 10 0 ACAERN CNC(=O)c1ccc(COC)o1 232733725 344689095 /nfs/dbraw/zinc/68/90/95/344689095.db2.gz WIQKIQZIIJLYND-UHFFFAOYSA-N 0 0 169.180 0.786 10 0 ACAERN COC[C@@H](C)[C@@H]1COCCC1=O 234687569 344725609 /nfs/dbraw/zinc/72/56/09/344725609.db2.gz SVHIMOMVUHGZJW-SFYZADRCSA-N 0 0 172.224 0.875 10 0 ACAERN CC(C)[C@H](O)[C@@H](O)c1cnccn1 232749989 344689148 /nfs/dbraw/zinc/68/91/48/344689148.db2.gz FRWHITSIWMXJFH-IUCAKERBSA-N 0 0 182.223 0.527 10 0 ACAERN Cc1cnn(C[C@@H](O)C(C)C)c(=O)c1 232739862 344689150 /nfs/dbraw/zinc/68/91/50/344689150.db2.gz OPXVDGPUJPIZIB-SECBINFHSA-N 0 0 196.250 0.569 10 0 ACAERN CC(C)Nc1nnc([C@H](C)N)o1 232744952 344689207 /nfs/dbraw/zinc/68/92/07/344689207.db2.gz BZXVXRZYHSJNPM-YFKPBYRVSA-N 0 0 170.216 0.910 10 0 ACAERN CC1(C)C[C@@H]1Cn1c(=O)[nH][nH]c1=S 232769846 344689435 /nfs/dbraw/zinc/68/94/35/344689435.db2.gz FRQJMISVSDHSTQ-RXMQYKEDSA-N 0 0 199.279 0.906 10 0 ACAERN 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/nfs/dbraw/zinc/70/29/92/344702992.db2.gz BLTKKEAINBTZFQ-HTRCEHHLSA-N 0 0 189.280 0.945 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCS[C@@H]1C 233573115 344703055 /nfs/dbraw/zinc/70/30/55/344703055.db2.gz BLTKKEAINBTZFQ-SVRRBLITSA-N 0 0 189.280 0.945 10 0 ACAERN CCN[C@H](C)c1nnc(N)o1 233618661 344703068 /nfs/dbraw/zinc/70/30/68/344703068.db2.gz QVIZGOZUOHMGIA-SCSAIBSYSA-N 0 0 156.189 0.322 10 0 ACAERN CCN[C@@H](C)c1nnc(N)o1 233547617 344703144 /nfs/dbraw/zinc/70/31/44/344703144.db2.gz QVIZGOZUOHMGIA-BYPYZUCNSA-N 0 0 156.189 0.322 10 0 ACAERN CCN[C@@H](C)c1nnc(NC)o1 233547800 344703175 /nfs/dbraw/zinc/70/31/75/344703175.db2.gz VRHYPZXVUABJRH-YFKPBYRVSA-N 0 0 170.216 0.782 10 0 ACAERN CCNc1cc(C(N)=O)c(N)cn1 233632155 344703183 /nfs/dbraw/zinc/70/31/83/344703183.db2.gz RYMPKVIORKKTQM-UHFFFAOYSA-N 0 0 180.211 0.195 10 0 ACAERN CCNc1cncc(C(=O)NC)n1 233663615 344703389 /nfs/dbraw/zinc/70/33/89/344703389.db2.gz WBZXBJHSUNDWBO-UHFFFAOYSA-N 0 0 180.211 0.268 10 0 ACAERN CCNc1cc(N)c(C(N)=O)s1 233673688 344703415 /nfs/dbraw/zinc/70/34/15/344703415.db2.gz LQHKHXCWKGHUKO-UHFFFAOYSA-N 0 0 185.252 0.861 10 0 ACAERN CCNc1nnc([C@H](C)NC)o1 233692867 344703417 /nfs/dbraw/zinc/70/34/17/344703417.db2.gz CBIZIHDJURARKA-YFKPBYRVSA-N 0 0 170.216 0.782 10 0 ACAERN CCNc1nnc(CNC)o1 233691982 344703423 /nfs/dbraw/zinc/70/34/23/344703423.db2.gz XRYULXBIKBOAGH-UHFFFAOYSA-N 0 0 156.189 0.221 10 0 ACAERN CCNc1snc(N)c1C(N)=O 233696164 344703441 /nfs/dbraw/zinc/70/34/41/344703441.db2.gz GRPNCLQSUPITAY-UHFFFAOYSA-N 0 0 186.240 0.256 10 0 ACAERN CCNc1nnc([C@@H](C)NC)o1 233692623 344703525 /nfs/dbraw/zinc/70/35/25/344703525.db2.gz CBIZIHDJURARKA-RXMQYKEDSA-N 0 0 170.216 0.782 10 0 ACAERN CCNc1nnc([C@@H](C)N)o1 233692598 344703546 /nfs/dbraw/zinc/70/35/46/344703546.db2.gz YWEFJCJLLLSFAB-SCSAIBSYSA-N 0 0 156.189 0.521 10 0 ACAERN CCNc1nnc([C@H](C)N)o1 233692855 344703550 /nfs/dbraw/zinc/70/35/50/344703550.db2.gz YWEFJCJLLLSFAB-BYPYZUCNSA-N 0 0 156.189 0.521 10 0 ACAERN CCNc1ncnc2c1COCC2 233703497 344703560 /nfs/dbraw/zinc/70/35/60/344703560.db2.gz TXSBJYPMGCQXLN-UHFFFAOYSA-N 0 0 179.223 0.981 10 0 ACAERN CCNc1ncc(F)cc1C(N)=O 233681565 344703627 /nfs/dbraw/zinc/70/36/27/344703627.db2.gz PLQGFDRBVFVPGM-UHFFFAOYSA-N 0 0 183.186 0.751 10 0 ACAERN CCOC1CC(NC=O)C1 233723386 344703794 /nfs/dbraw/zinc/70/37/94/344703794.db2.gz SNHSAIFXSFPZCR-UHFFFAOYSA-N 0 0 143.186 0.300 10 0 ACAERN CCOC1CC(N2C[C@H](O)CC2=O)C1 233750275 344703798 /nfs/dbraw/zinc/70/37/98/344703798.db2.gz ZBKJKGRTUIFNSA-QJAFJHJLSA-N 0 0 199.250 0.147 10 0 ACAERN CCOC1CC(C)(O)C1 233709206 344703808 /nfs/dbraw/zinc/70/38/08/344703808.db2.gz GCAQCOSEYQSOPZ-UHFFFAOYSA-N 0 0 130.187 0.936 10 0 ACAERN CCOC1CC(NC(N)=S)C1 233722997 344703811 /nfs/dbraw/zinc/70/38/11/344703811.db2.gz DYCSSMGQUOJIPV-UHFFFAOYSA-N 0 0 174.269 0.387 10 0 ACAERN CCOC1CC2(CC(=O)N2)C1 233732986 344703915 /nfs/dbraw/zinc/70/39/15/344703915.db2.gz CPKZMEJBRHXKFT-UHFFFAOYSA-N 0 0 155.197 0.444 10 0 ACAERN CCOC1CC2(CC(=O)NC2=O)C1 233733522 344703926 /nfs/dbraw/zinc/70/39/26/344703926.db2.gz PVNLPVYBIXTFFO-UHFFFAOYSA-N 0 0 183.207 0.218 10 0 ACAERN CCOC1CC(N2C(=O)CN[C@H]2C)C1 233709928 344703960 /nfs/dbraw/zinc/70/39/60/344703960.db2.gz AIOYMDNCRSIDTB-AFPNSQJFSA-N 0 0 198.266 0.332 10 0 ACAERN CCOC1CC(N2C(=O)CN[C@@H]2C)C1 233750973 344703990 /nfs/dbraw/zinc/70/39/90/344703990.db2.gz AIOYMDNCRSIDTB-UEJVZZJDSA-N 0 0 198.266 0.332 10 0 ACAERN CCOC(=O)c1cc(=O)[nH]cc1N 233735707 344704030 /nfs/dbraw/zinc/70/40/30/344704030.db2.gz MEMBRKJLMYCAFC-UHFFFAOYSA-N 0 0 182.179 0.546 10 0 ACAERN CCOC1CC(NC#N)C1 233716976 344704033 /nfs/dbraw/zinc/70/40/33/344704033.db2.gz QUQBSJDJGRTOBU-UHFFFAOYSA-N 0 0 140.186 0.625 10 0 ACAERN CCOC1CC2(C1)NC(=O)N=C2N 233734345 344704036 /nfs/dbraw/zinc/70/40/36/344704036.db2.gz DSVATHZZZTUUMO-UHFFFAOYSA-N 0 0 183.211 0.005 10 0 ACAERN CCOC1CC2(CNC(=O)C2)C1 233776046 344704343 /nfs/dbraw/zinc/70/43/43/344704343.db2.gz UAXDLUFCILVYDC-UHFFFAOYSA-N 0 0 169.224 0.692 10 0 ACAERN CCOC1CC2(COC(N)=N2)C1 233776449 344704361 /nfs/dbraw/zinc/70/43/61/344704361.db2.gz DFXFQODZRQWQOT-UHFFFAOYSA-N 0 0 170.212 0.269 10 0 ACAERN CCOC1CC2(CNC(=O)O2)C1 233776061 344704452 /nfs/dbraw/zinc/70/44/52/344704452.db2.gz LQMJAMAJEKXHHQ-UHFFFAOYSA-N 0 0 171.196 0.664 10 0 ACAERN CC[C@@H](C)Nc1nnc(CN)o1 233838305 344704908 /nfs/dbraw/zinc/70/49/08/344704908.db2.gz FBFPDVKZSFCQOD-RXMQYKEDSA-N 0 0 170.216 0.739 10 0 ACAERN CC[C@@H](C)Nc1nnc(N)o1 233838414 344704929 /nfs/dbraw/zinc/70/49/29/344704929.db2.gz LMYASNDTJYHNDJ-SCSAIBSYSA-N 0 0 156.189 0.862 10 0 ACAERN CCSc1cc(C(N)=O)c(N)cn1 233865904 344705293 /nfs/dbraw/zinc/70/52/93/344705293.db2.gz WOZAQFGJJOOUNW-UHFFFAOYSA-N 0 0 197.263 0.875 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1c(C)ccnc1N 233898226 344705747 /nfs/dbraw/zinc/70/57/47/344705747.db2.gz NMPICYDLQBBUQC-VXNVDRBHSA-N 0 0 196.250 0.777 10 0 ACAERN CC[C@@H](O)C(=O)c1cnn(C)c1 233895271 344705693 /nfs/dbraw/zinc/70/56/93/344705693.db2.gz QBUHNLZJQAGRGB-SSDOTTSWSA-N 0 0 168.196 0.374 10 0 ACAERN CC[C@@H](NN)c1cn(C)cn1 233893294 344705701 /nfs/dbraw/zinc/70/57/01/344705701.db2.gz SXCCKQUKHTTZEK-ZCFIWIBFSA-N 0 0 154.217 0.335 10 0 ACAERN CC[C@@H](O)C[C@H]1COCCC1=O 233893692 344705781 /nfs/dbraw/zinc/70/57/81/344705781.db2.gz PGKAUHQINXNBFI-JGVFFNPUSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@@H](O)C(=O)C1CC1 233892910 344705802 /nfs/dbraw/zinc/70/58/02/344705802.db2.gz CDEHYQNVJFJSEL-ZCFIWIBFSA-N 0 0 128.171 0.736 10 0 ACAERN CC[C@@H](O)C[C@@H]1COCCC1=O 233893559 344705808 /nfs/dbraw/zinc/70/58/08/344705808.db2.gz PGKAUHQINXNBFI-HTQZYQBOSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@@H](O)[C@@H](O)C1CCC1 233896661 344705830 /nfs/dbraw/zinc/70/58/30/344705830.db2.gz TYEIDMRZNPEOPO-SFYZADRCSA-N 0 0 144.214 0.918 10 0 ACAERN CC[C@@H](O)CC1OCCO1 233895961 344705854 /nfs/dbraw/zinc/70/58/54/344705854.db2.gz MGPLYQNTBXOKQZ-ZCFIWIBFSA-N 0 0 146.186 0.520 10 0 ACAERN CC[C@@H](O)[C@@H](O)C1=CCCO1 233896650 344705961 /nfs/dbraw/zinc/70/59/61/344705961.db2.gz TYHGRCUVOAHSPF-HTRCEHHLSA-N 0 0 158.197 0.422 10 0 ACAERN CC[C@@H]1OCC[C@H]1CNC(N)=O 233913445 344706106 /nfs/dbraw/zinc/70/61/06/344706106.db2.gz XILXMVHVDCSZNR-BQBZGAKWSA-N 0 0 172.228 0.470 10 0 ACAERN CC[C@@H](O)[C@H](O)c1c(C)ccnc1N 233903064 344706191 /nfs/dbraw/zinc/70/61/91/344706191.db2.gz NMPICYDLQBBUQC-APPZFPTMSA-N 0 0 196.250 0.777 10 0 ACAERN CC[C@@H](O)CNc1cc(C)cnn1 233905251 344706223 /nfs/dbraw/zinc/70/62/23/344706223.db2.gz HWYJIUHGSJXDHX-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN CC[C@@H](O)[C@H](O)C1CCC1 233901749 344706251 /nfs/dbraw/zinc/70/62/51/344706251.db2.gz TYEIDMRZNPEOPO-HTQZYQBOSA-N 0 0 144.214 0.918 10 0 ACAERN CC[C@@H](O)[C@H](O)C1=CCCO1 233901737 344706326 /nfs/dbraw/zinc/70/63/26/344706326.db2.gz TYHGRCUVOAHSPF-SVRRBLITSA-N 0 0 158.197 0.422 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1cc(=O)[nH]cn1 233912188 344706391 /nfs/dbraw/zinc/70/63/91/344706391.db2.gz OWOJFVSLLWIFFK-RNFRBKRXSA-N 0 0 179.223 0.980 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1cc(N)nc(N)n1 233913424 344706418 /nfs/dbraw/zinc/70/64/18/344706418.db2.gz YFUKUGRKWIRGEL-PHDIDXHHSA-N 0 0 193.254 0.851 10 0 ACAERN CC[C@@H]1OCC[C@H]1CNC=O 233914558 344706561 /nfs/dbraw/zinc/70/65/61/344706561.db2.gz JVAVUWGFNGGBCK-YUMQZZPRSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1cc(N)nc(N)n1 233917687 344706599 /nfs/dbraw/zinc/70/65/99/344706599.db2.gz YFUKUGRKWIRGEL-RITPCOANSA-N 0 0 193.254 0.851 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1cn[nH]c(=O)c1 233915945 344706654 /nfs/dbraw/zinc/70/66/54/344706654.db2.gz FSQHUNLUEXJUOI-HTRCEHHLSA-N 0 0 179.223 0.980 10 0 ACAERN CC[C@@H](OC)C1=N[C@H](C)C(=O)N1 233914003 344706694 /nfs/dbraw/zinc/70/66/94/344706694.db2.gz DQJBTTYSVLLPNA-PHDIDXHHSA-N 0 0 170.212 0.328 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1n[nH]c(N)n1 233919226 344706778 /nfs/dbraw/zinc/70/67/78/344706778.db2.gz KVPPLEMSDDFPND-RFZPGFLSSA-N 0 0 167.216 0.597 10 0 ACAERN CC[C@@H]1OCC[C@@H]1CNN 233918915 344706825 /nfs/dbraw/zinc/70/68/25/344706825.db2.gz CSCKKOSOWRTUHK-RQJHMYQMSA-N 0 0 144.218 0.265 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1nnc(CN)o1 233919121 344706832 /nfs/dbraw/zinc/70/68/32/344706832.db2.gz OQIKFQAPTNJXGW-PHDIDXHHSA-N 0 0 182.227 0.739 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1cc(=O)[nH]cn1 233916596 344706837 /nfs/dbraw/zinc/70/68/37/344706837.db2.gz OWOJFVSLLWIFFK-RQJHMYQMSA-N 0 0 179.223 0.980 10 0 ACAERN CC[C@@H](OC)C1=N[C@@H](C)C(=O)N1 233913983 344706843 /nfs/dbraw/zinc/70/68/43/344706843.db2.gz DQJBTTYSVLLPNA-NTSWFWBYSA-N 0 0 170.212 0.328 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1n[nH]c(N)n1 233922027 344707060 /nfs/dbraw/zinc/70/70/60/344707060.db2.gz KVPPLEMSDDFPND-UHNVWZDZSA-N 0 0 167.216 0.597 10 0 ACAERN CC[C@@H]1COCCN1c1nnc(N)o1 233920122 344707069 /nfs/dbraw/zinc/70/70/69/344707069.db2.gz LVERUELDNSPMNT-ZCFIWIBFSA-N 0 0 198.226 0.267 10 0 ACAERN CC[C@@H]1OCC[C@H]1CNN 233924557 344707178 /nfs/dbraw/zinc/70/71/78/344707178.db2.gz CSCKKOSOWRTUHK-BQBZGAKWSA-N 0 0 144.218 0.265 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1nnc(CN)o1 233921972 344707183 /nfs/dbraw/zinc/70/71/83/344707183.db2.gz OQIKFQAPTNJXGW-RITPCOANSA-N 0 0 182.227 0.739 10 0 ACAERN CC[C@@H]1C[C@H]1n1nnnc1N 233927106 344707186 /nfs/dbraw/zinc/70/71/86/344707186.db2.gz XSAKQQCQXAYKFG-RFZPGFLSSA-N 0 0 153.189 0.226 10 0 ACAERN CC[C@@H]1C[C@H]1n1c(=O)[nH][nH]c1=S 233924641 344707231 /nfs/dbraw/zinc/70/72/31/344707231.db2.gz OQTYOUAXTUPTDO-RFZPGFLSSA-N 0 0 185.252 0.831 10 0 ACAERN CC[C@@H]1C[C@@H]1n1c(=O)[nH][nH]c1=S 233926277 344707241 /nfs/dbraw/zinc/70/72/41/344707241.db2.gz OQTYOUAXTUPTDO-UHNVWZDZSA-N 0 0 185.252 0.831 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1cn[nH]c(=O)c1 233919556 344707256 /nfs/dbraw/zinc/70/72/56/344707256.db2.gz FSQHUNLUEXJUOI-SVRRBLITSA-N 0 0 179.223 0.980 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1nnc(N)o1 233922032 344707299 /nfs/dbraw/zinc/70/72/99/344707299.db2.gz SYJOUDCJALWVLH-UHNVWZDZSA-N 0 0 168.200 0.862 10 0 ACAERN CC[C@@H]1C[C@@]1(O)c1ccc(=O)[nH]n1 233930936 344707526 /nfs/dbraw/zinc/70/75/26/344707526.db2.gz DMESZCPPSCOPHI-MUWHJKNJSA-N 0 0 180.207 0.387 10 0 ACAERN 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344709320 /nfs/dbraw/zinc/70/93/20/344709320.db2.gz QMHILLVDKNVJRA-RITPCOANSA-N 0 0 154.213 0.949 10 0 ACAERN CC[C@@H](C)C1=N[C@H](C)C(=O)N1 233978073 344709449 /nfs/dbraw/zinc/70/94/49/344709449.db2.gz QMHILLVDKNVJRA-PHDIDXHHSA-N 0 0 154.213 0.949 10 0 ACAERN CCN(C)c1nnc([C@@H](C)N)o1 233992630 344709478 /nfs/dbraw/zinc/70/94/78/344709478.db2.gz NFYOKRNXPKJMRS-RXMQYKEDSA-N 0 0 170.216 0.545 10 0 ACAERN CC[C@H](C)NC(=O)c1cncc(N)n1 233990296 344709484 /nfs/dbraw/zinc/70/94/84/344709484.db2.gz ZVJRTEYLOJOTOG-LURJTMIESA-N 0 0 194.238 0.587 10 0 ACAERN CC[C@H](C)C1=N[C@@H](C)C(=O)N1 234002450 344709803 /nfs/dbraw/zinc/70/98/03/344709803.db2.gz QMHILLVDKNVJRA-WDSKDSINSA-N 0 0 154.213 0.949 10 0 ACAERN CC[C@H](C)Nc1nnc(CN)o1 234000380 344709825 /nfs/dbraw/zinc/70/98/25/344709825.db2.gz FBFPDVKZSFCQOD-YFKPBYRVSA-N 0 0 170.216 0.739 10 0 ACAERN CC[C@H](C)Nc1nnc(N)o1 234000489 344709838 /nfs/dbraw/zinc/70/98/38/344709838.db2.gz LMYASNDTJYHNDJ-BYPYZUCNSA-N 0 0 156.189 0.862 10 0 ACAERN 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CC[C@H]1C[C@@]1(O)c1cccc(=O)[nH]1 234049154 344710795 /nfs/dbraw/zinc/71/07/95/344710795.db2.gz DCSJXEKCQPJRGQ-XVKPBYJWSA-N 0 0 179.219 0.992 10 0 ACAERN CC[C@H](O)C[C@H]1COCCC1=O 234046112 344710811 /nfs/dbraw/zinc/71/08/11/344710811.db2.gz PGKAUHQINXNBFI-YUMQZZPRSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@H]1C[C@]1(O)c1c[nH]ccc1=O 234048469 344710821 /nfs/dbraw/zinc/71/08/21/344710821.db2.gz YAEIGHYXKUQXRY-OIBJUYFYSA-N 0 0 179.219 0.992 10 0 ACAERN CC[C@H](O)C[C@@H]1COCCC1=O 234045583 344710831 /nfs/dbraw/zinc/71/08/31/344710831.db2.gz PGKAUHQINXNBFI-SFYZADRCSA-N 0 0 172.224 0.753 10 0 ACAERN CC[C@H](OC)C1=N[C@H](C)C(=O)N1 234038319 344710839 /nfs/dbraw/zinc/71/08/39/344710839.db2.gz DQJBTTYSVLLPNA-RITPCOANSA-N 0 0 170.212 0.328 10 0 ACAERN CC[C@H]1C[C@H]1N1CCC(=O)NC1=O 234054549 344710990 /nfs/dbraw/zinc/71/09/90/344710990.db2.gz ZKQKWDANJJRSAR-NKWVEPMBSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@H]1C[C@H]1N1CC(=O)CC1=O 234054034 344711015 /nfs/dbraw/zinc/71/10/15/344711015.db2.gz XCQZQXJPXXHEHE-POYBYMJQSA-N 0 0 167.208 0.586 10 0 ACAERN CC[C@H](O)C(=O)C1CC1 234054100 344711019 /nfs/dbraw/zinc/71/10/19/344711019.db2.gz CDEHYQNVJFJSEL-LURJTMIESA-N 0 0 128.171 0.736 10 0 ACAERN CC[C@H](O)[C@@H](O)C1=CCCO1 234054245 344711023 /nfs/dbraw/zinc/71/10/23/344711023.db2.gz TYHGRCUVOAHSPF-POYBYMJQSA-N 0 0 158.197 0.422 10 0 ACAERN CC[C@H]1C[C@H]1N1CCC(=O)C1=O 234054439 344711080 /nfs/dbraw/zinc/71/10/80/344711080.db2.gz GSXKHDIXMFYHRM-NKWVEPMBSA-N 0 0 167.208 0.586 10 0 ACAERN CC[C@H]1C[C@H]1N1CCNC1=O 234055149 344711102 /nfs/dbraw/zinc/71/11/02/344711102.db2.gz BXWLFNVDFICZIV-NKWVEPMBSA-N 0 0 154.213 0.810 10 0 ACAERN CC[C@H]1C[C@H]1NC#N 234060745 344711106 /nfs/dbraw/zinc/71/11/06/344711106.db2.gz DERCCXXVROATAQ-NTSWFWBYSA-N 0 0 110.160 0.856 10 0 ACAERN CC[C@H]1C[C@H]1N1CCNCC1=O 234055183 344711112 /nfs/dbraw/zinc/71/11/12/344711112.db2.gz AXYSIBODYKNXFR-JGVFFNPUSA-N 0 0 168.240 0.217 10 0 ACAERN CC[C@H](NN)c1cn(C)cn1 234053386 344711116 /nfs/dbraw/zinc/71/11/16/344711116.db2.gz SXCCKQUKHTTZEK-LURJTMIESA-N 0 0 154.217 0.335 10 0 ACAERN CC[C@H](O)[C@@H](O)c1c(C)ccnc1N 234058293 344711171 /nfs/dbraw/zinc/71/11/71/344711171.db2.gz NMPICYDLQBBUQC-IONNQARKSA-N 0 0 196.250 0.777 10 0 ACAERN CC[C@H]1C[C@H]1N1CCC(=O)CC1=O 234054480 344711191 /nfs/dbraw/zinc/71/11/91/344711191.db2.gz IAKCZMBQNQCJFI-IONNQARKSA-N 0 0 181.235 0.976 10 0 ACAERN CC[C@H]1C[C@@H]1N1CCC(=O)C1=O 234062380 344711457 /nfs/dbraw/zinc/71/14/57/344711457.db2.gz GSXKHDIXMFYHRM-BQBZGAKWSA-N 0 0 167.208 0.586 10 0 ACAERN CC[C@H](O)C(=O)c1cnn(C)c1 234060158 344711206 /nfs/dbraw/zinc/71/12/06/344711206.db2.gz QBUHNLZJQAGRGB-ZETCQYMHSA-N 0 0 168.196 0.374 10 0 ACAERN CC[C@H](O)[C@@H](O)C1CCC1 234054287 344711215 /nfs/dbraw/zinc/71/12/15/344711215.db2.gz TYEIDMRZNPEOPO-YUMQZZPRSA-N 0 0 144.214 0.918 10 0 ACAERN CC[C@H](O)CC1OCCO1 234061563 344711240 /nfs/dbraw/zinc/71/12/40/344711240.db2.gz MGPLYQNTBXOKQZ-LURJTMIESA-N 0 0 146.186 0.520 10 0 ACAERN CC[C@H]1C[C@H]1N1CC(=O)NC1=O 234054108 344711251 /nfs/dbraw/zinc/71/12/51/344711251.db2.gz JGHPYEPURRVWIY-NTSWFWBYSA-N 0 0 168.196 0.337 10 0 ACAERN CC[C@H]1C[C@H]1N1CNCC1=O 234055799 344711266 /nfs/dbraw/zinc/71/12/66/344711266.db2.gz PBCRNKHNSCQKDU-NKWVEPMBSA-N 0 0 154.213 0.174 10 0 ACAERN CC[C@H]1C[C@@H]1NC#N 234068033 344711453 /nfs/dbraw/zinc/71/14/53/344711453.db2.gz DERCCXXVROATAQ-WDSKDSINSA-N 0 0 110.160 0.856 10 0 ACAERN CC[C@H]1N=C(CSC)NC1=O 234066334 344711456 /nfs/dbraw/zinc/71/14/56/344711456.db2.gz VKZSKYAXILKEHA-RXMQYKEDSA-N 0 0 172.253 0.656 10 0 ACAERN CC[C@H](O)[C@H](O)C1=CCCO1 234067177 344711542 /nfs/dbraw/zinc/71/15/42/344711542.db2.gz TYHGRCUVOAHSPF-XPUUQOCRSA-N 0 0 158.197 0.422 10 0 ACAERN CC[C@H](O)[C@H](O)C1CCC1 234067226 344711565 /nfs/dbraw/zinc/71/15/65/344711565.db2.gz TYEIDMRZNPEOPO-JGVFFNPUSA-N 0 0 144.214 0.918 10 0 ACAERN CC[C@H]1C[C@@H]1N1CCC(=O)NC1=O 234062442 344711582 /nfs/dbraw/zinc/71/15/82/344711582.db2.gz ZKQKWDANJJRSAR-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@H]1C[C@@H]1N1CCNC1=O 234062857 344711617 /nfs/dbraw/zinc/71/16/17/344711617.db2.gz BXWLFNVDFICZIV-BQBZGAKWSA-N 0 0 154.213 0.810 10 0 ACAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCCO1 234080028 344711631 /nfs/dbraw/zinc/71/16/31/344711631.db2.gz QMGLBLVMPSPYJV-DTWKUNHWSA-N 0 0 199.250 0.965 10 0 ACAERN CC[C@H](O)[C@H](O)c1c(C)ccnc1N 234071376 344711646 /nfs/dbraw/zinc/71/16/46/344711646.db2.gz NMPICYDLQBBUQC-CBAPKCEASA-N 0 0 196.250 0.777 10 0 ACAERN CC[C@H]1C[C@@H]1N1CNCC1=O 234063296 344711675 /nfs/dbraw/zinc/71/16/75/344711675.db2.gz PBCRNKHNSCQKDU-BQBZGAKWSA-N 0 0 154.213 0.174 10 0 ACAERN CC[C@H]1[C@@H](C)CNc2nnnn21 234079215 344711703 /nfs/dbraw/zinc/71/17/03/344711703.db2.gz KDHIBMZHFCNIDF-WDSKDSINSA-N 0 0 167.216 0.686 10 0 ACAERN CC[C@H]1C[C@@H]1N1CNC2(CC2)C1=O 234065972 344711733 /nfs/dbraw/zinc/71/17/33/344711733.db2.gz LMUKSNMDZQYEJC-YUMQZZPRSA-N 0 0 180.251 0.707 10 0 ACAERN CC[C@H]1OCC[C@@H]1C(=O)N(C)C 234071917 344711755 /nfs/dbraw/zinc/71/17/55/344711755.db2.gz OEOHBUXBDMMURZ-JGVFFNPUSA-N 0 0 171.240 0.890 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)c1cc(N)n[nH]1 234076415 344711782 /nfs/dbraw/zinc/71/17/82/344711782.db2.gz KKBYPUKMPCKNLG-NTSWFWBYSA-N 0 0 194.238 0.520 10 0 ACAERN CC[C@H]1C[C@H]1NC(N)=S 234085436 344712000 /nfs/dbraw/zinc/71/20/00/344712000.db2.gz VXYSWYGFRLAKMP-CRCLSJGQSA-N 0 0 144.243 0.618 10 0 ACAERN CC[C@H]1C[C@H]1NC(=S)NN 234085379 344712006 /nfs/dbraw/zinc/71/20/06/344712006.db2.gz YVTZQALXJNTPQJ-CRCLSJGQSA-N 0 0 159.258 0.123 10 0 ACAERN CC[C@](C)(O)[C@H](O)C1CC1 234082550 344712028 /nfs/dbraw/zinc/71/20/28/344712028.db2.gz CWNOHBICNOSRNM-SFYZADRCSA-N 0 0 144.214 0.918 10 0 ACAERN CC[C@H]1[C@H](C)CNc2nnnn21 234083142 344712040 /nfs/dbraw/zinc/71/20/40/344712040.db2.gz KDHIBMZHFCNIDF-RITPCOANSA-N 0 0 167.216 0.686 10 0 ACAERN CC[C@](C)(O)[C@H](O)c1ccnn1C 234088020 344712052 /nfs/dbraw/zinc/71/20/52/344712052.db2.gz UYAXXLVXVBPRQM-BDAKNGLRSA-N 0 0 184.239 0.615 10 0 ACAERN CC[C@](C)(O)[C@@H](O)c1ccnn1C 234081291 344712057 /nfs/dbraw/zinc/71/20/57/344712057.db2.gz UYAXXLVXVBPRQM-IUCAKERBSA-N 0 0 184.239 0.615 10 0 ACAERN CC[C@H]1OCC[C@@H]1C(=O)NC 234085570 344712074 /nfs/dbraw/zinc/71/20/74/344712074.db2.gz SURKMEIBNSQBJM-NKWVEPMBSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@](C)(O)[C@H](O)c1ccn(C)n1 234087978 344712081 /nfs/dbraw/zinc/71/20/81/344712081.db2.gz HXEGJMGKIGFARR-BDAKNGLRSA-N 0 0 184.239 0.615 10 0 ACAERN CC[C@](C)(O)[C@@H](O)c1ccn(C)n1 234081241 344712107 /nfs/dbraw/zinc/71/21/07/344712107.db2.gz HXEGJMGKIGFARR-IUCAKERBSA-N 0 0 184.239 0.615 10 0 ACAERN CC[C@H]1C[C@H]1NC=O 234086983 344712127 /nfs/dbraw/zinc/71/21/27/344712127.db2.gz MEINHAIMBHQKMW-NTSWFWBYSA-N 0 0 113.160 0.531 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)c1cc(N)n[nH]1 234085358 344712208 /nfs/dbraw/zinc/71/22/08/344712208.db2.gz KKBYPUKMPCKNLG-WDSKDSINSA-N 0 0 194.238 0.520 10 0 ACAERN CC[C@](C)(O)C(=O)c1cncnc1 234084282 344712252 /nfs/dbraw/zinc/71/22/52/344712252.db2.gz QDQALGAAAAPFNS-VIFPVBQESA-N 0 0 180.207 0.820 10 0 ACAERN CC[C@](C)(O)[C@H](O)c1cncnc1 234088434 344712269 /nfs/dbraw/zinc/71/22/69/344712269.db2.gz OUHSBGVRXFJTKF-BDAKNGLRSA-N 0 0 182.223 0.671 10 0 ACAERN CC[C@](C)(O)[C@@H](O)c1cncnc1 234081559 344712283 /nfs/dbraw/zinc/71/22/83/344712283.db2.gz OUHSBGVRXFJTKF-IUCAKERBSA-N 0 0 182.223 0.671 10 0 ACAERN CC[C@H]1C[C@@H]1NC=O 234095498 344712435 /nfs/dbraw/zinc/71/24/35/344712435.db2.gz MEINHAIMBHQKMW-WDSKDSINSA-N 0 0 113.160 0.531 10 0 ACAERN CC[C@H]1C[C@@H]1NC(N)=S 234093941 344712454 /nfs/dbraw/zinc/71/24/54/344712454.db2.gz VXYSWYGFRLAKMP-WHFBIAKZSA-N 0 0 144.243 0.618 10 0 ACAERN CC[C@H]1OCC[C@@H]1c1nc(CO)no1 234105909 344712480 /nfs/dbraw/zinc/71/24/80/344712480.db2.gz LDULCDBYDMOQBL-NKWVEPMBSA-N 0 0 198.222 0.844 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=S)NN 234093836 344712517 /nfs/dbraw/zinc/71/25/17/344712517.db2.gz YVTZQALXJNTPQJ-WHFBIAKZSA-N 0 0 159.258 0.123 10 0 ACAERN CC[C@H]1CCN(c2nnc(N)o2)C1 234101165 344712520 /nfs/dbraw/zinc/71/25/20/344712520.db2.gz OOYUKOAJXNEHOQ-LURJTMIESA-N 0 0 182.227 0.888 10 0 ACAERN CC[C@H]1OCC[C@@H]1c1nc(N)no1 234106168 344712607 /nfs/dbraw/zinc/71/26/07/344712607.db2.gz RHIBOMBJIDPEID-NTSWFWBYSA-N 0 0 183.211 0.934 10 0 ACAERN CC[C@H]1OCC[C@@H]1c1nnc(N)o1 234107991 344712653 /nfs/dbraw/zinc/71/26/53/344712653.db2.gz JYJZLMUVWXLBDM-NTSWFWBYSA-N 0 0 183.211 0.934 10 0 ACAERN CC[C@](C)(OC)C(=O)N1CCCO1 234099485 344712656 /nfs/dbraw/zinc/71/26/56/344712656.db2.gz XRASAUVSDVBHCC-VIFPVBQESA-N 0 0 187.239 0.965 10 0 ACAERN CC[C@H]1OCC[C@@H]1c1nc(N)n[nH]1 234107953 344712672 /nfs/dbraw/zinc/71/26/72/344712672.db2.gz QIUDXYYTWGXTNU-NTSWFWBYSA-N 0 0 182.227 0.669 10 0 ACAERN CC[C@H]1COCCN1c1nnc(N)o1 234105587 344712731 /nfs/dbraw/zinc/71/27/31/344712731.db2.gz LVERUELDNSPMNT-LURJTMIESA-N 0 0 198.226 0.267 10 0 ACAERN CC[C@H]1OCC[C@@H]1C(=O)OC 234112852 344712793 /nfs/dbraw/zinc/71/27/93/344712793.db2.gz KRBDISZOSNSQKB-NKWVEPMBSA-N 0 0 158.197 0.975 10 0 ACAERN CC[C@H]1C[C@H]1Nc1cc(=O)[nH]cn1 234127422 344712938 /nfs/dbraw/zinc/71/29/38/344712938.db2.gz OWOJFVSLLWIFFK-NKWVEPMBSA-N 0 0 179.223 0.980 10 0 ACAERN CC[C@](C)(O)C[C@@H]1COCC[C@@H]1O 234131173 344712985 /nfs/dbraw/zinc/71/29/85/344712985.db2.gz HWIDINFSAZXSMM-UTLUCORTSA-N 0 0 188.267 0.935 10 0 ACAERN CC[C@H]1OCC[C@H]1C(=O)N(C)C 234116797 344712990 /nfs/dbraw/zinc/71/29/90/344712990.db2.gz OEOHBUXBDMMURZ-HTQZYQBOSA-N 0 0 171.240 0.890 10 0 ACAERN CC[C@H]1OCC[C@H]1C(=O)N1CCCO1 234126415 344713001 /nfs/dbraw/zinc/71/30/01/344713001.db2.gz QMGLBLVMPSPYJV-RKDXNWHRSA-N 0 0 199.250 0.965 10 0 ACAERN CC[C@H]1OCC[C@H]1c1nc(N)n[nH]1 234127449 344713042 /nfs/dbraw/zinc/71/30/42/344713042.db2.gz QIUDXYYTWGXTNU-PHDIDXHHSA-N 0 0 182.227 0.669 10 0 ACAERN CC[C@H]1OCC[C@H]1C(=O)NC 234132480 344713050 /nfs/dbraw/zinc/71/30/50/344713050.db2.gz SURKMEIBNSQBJM-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@H]1OCC[C@H]1c1nc(N)no1 234125416 344713059 /nfs/dbraw/zinc/71/30/59/344713059.db2.gz RHIBOMBJIDPEID-PHDIDXHHSA-N 0 0 183.211 0.934 10 0 ACAERN CC[C@H]1OCC[C@H]1c1nc(CO)no1 234125071 344713062 /nfs/dbraw/zinc/71/30/62/344713062.db2.gz LDULCDBYDMOQBL-RNFRBKRXSA-N 0 0 198.222 0.844 10 0 ACAERN CC[C@](C)(O)C[C@H]1COCC[C@@H]1O 234131627 344713130 /nfs/dbraw/zinc/71/31/30/344713130.db2.gz HWIDINFSAZXSMM-GUBZILKMSA-N 0 0 188.267 0.935 10 0 ACAERN CC[C@H]1C[C@H]1Nc1cc(N)nc(N)n1 234129935 344713153 /nfs/dbraw/zinc/71/31/53/344713153.db2.gz YFUKUGRKWIRGEL-NTSWFWBYSA-N 0 0 193.254 0.851 10 0 ACAERN CC[C@H]1OCC[C@H]1c1nnc(N)o1 234127482 344713192 /nfs/dbraw/zinc/71/31/92/344713192.db2.gz JYJZLMUVWXLBDM-PHDIDXHHSA-N 0 0 183.211 0.934 10 0 ACAERN CC[C@H]1OCC[C@@H]1CNC#N 234127692 344713210 /nfs/dbraw/zinc/71/32/10/344713210.db2.gz PAKOSOZBSUIDIB-HTQZYQBOSA-N 0 0 154.213 0.872 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1cc(=O)[nH]cn1 234135706 344713280 /nfs/dbraw/zinc/71/32/80/344713280.db2.gz OWOJFVSLLWIFFK-BQBZGAKWSA-N 0 0 179.223 0.980 10 0 ACAERN CCc1occc1C(=O)NC(N)=O 234138409 344713290 /nfs/dbraw/zinc/71/32/90/344713290.db2.gz VVTGVYMPLRFFCC-UHFFFAOYSA-N 0 0 182.179 0.651 10 0 ACAERN CCc1occc1C(=O)NC1COC1 234140198 344713292 /nfs/dbraw/zinc/71/32/92/344713292.db2.gz LEZYBQOPIXRHSM-UHFFFAOYSA-N 0 0 195.218 0.971 10 0 ACAERN CC[C@H]1C[C@H]1Nc1cn[nH]c(=O)c1 234134404 344713401 /nfs/dbraw/zinc/71/34/01/344713401.db2.gz FSQHUNLUEXJUOI-POYBYMJQSA-N 0 0 179.223 0.980 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1cc(N)nc(N)n1 234138096 344713424 /nfs/dbraw/zinc/71/34/24/344713424.db2.gz YFUKUGRKWIRGEL-WDSKDSINSA-N 0 0 193.254 0.851 10 0 ACAERN CC[C@H]1C[C@H]1Nc1n[nH]c(N)n1 234140091 344713446 /nfs/dbraw/zinc/71/34/46/344713446.db2.gz KVPPLEMSDDFPND-CRCLSJGQSA-N 0 0 167.216 0.597 10 0 ACAERN CC[C@H]1C[C@H]1Nc1nnc(CN)o1 234139950 344713455 /nfs/dbraw/zinc/71/34/55/344713455.db2.gz OQIKFQAPTNJXGW-NTSWFWBYSA-N 0 0 182.227 0.739 10 0 ACAERN CC[C@](C)(O)[C@@H](O)C1CC1 234132977 344713561 /nfs/dbraw/zinc/71/35/61/344713561.db2.gz CWNOHBICNOSRNM-YUMQZZPRSA-N 0 0 144.214 0.918 10 0 ACAERN CCc1cc(N)nn1-c1cccnn1 234135678 344713582 /nfs/dbraw/zinc/71/35/82/344713582.db2.gz RCRJCXHAGWCUCE-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN CC[C@H]1C[C@H]1Nc1nnc(N)o1 234140102 344713606 /nfs/dbraw/zinc/71/36/06/344713606.db2.gz SYJOUDCJALWVLH-CRCLSJGQSA-N 0 0 168.200 0.862 10 0 ACAERN CCc1cnc(CNC=O)s1 234144780 344713948 /nfs/dbraw/zinc/71/39/48/344713948.db2.gz DHNZOCSZNKUPMO-UHFFFAOYSA-N 0 0 170.237 0.952 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1n[nH]c(N)n1 234152749 344713759 /nfs/dbraw/zinc/71/37/59/344713759.db2.gz KVPPLEMSDDFPND-WHFBIAKZSA-N 0 0 167.216 0.597 10 0 ACAERN CC[C@H]1OCC[C@@H]1CNC(N)=O 234155056 344713819 /nfs/dbraw/zinc/71/38/19/344713819.db2.gz XILXMVHVDCSZNR-RNFRBKRXSA-N 0 0 172.228 0.470 10 0 ACAERN CC[C@H]1C[C@H]1n1c(=O)[nH][nH]c1=S 234152139 344713870 /nfs/dbraw/zinc/71/38/70/344713870.db2.gz OQTYOUAXTUPTDO-CRCLSJGQSA-N 0 0 185.252 0.831 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1nnc(N)o1 234152765 344713886 /nfs/dbraw/zinc/71/38/86/344713886.db2.gz SYJOUDCJALWVLH-WHFBIAKZSA-N 0 0 168.200 0.862 10 0 ACAERN CCc1nnc(-c2cn(C)cn2)[nH]1 234157311 344713913 /nfs/dbraw/zinc/71/39/13/344713913.db2.gz WDQDIJKRVSZSQF-UHFFFAOYSA-N 0 0 177.211 0.768 10 0 ACAERN CC[C@H]1C[C@H]1n1nnnc1N 234157861 344713982 /nfs/dbraw/zinc/71/39/82/344713982.db2.gz XSAKQQCQXAYKFG-CRCLSJGQSA-N 0 0 153.189 0.226 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1nnc(CN)o1 234152629 344713986 /nfs/dbraw/zinc/71/39/86/344713986.db2.gz OQIKFQAPTNJXGW-WDSKDSINSA-N 0 0 182.227 0.739 10 0 ACAERN CC[C@H]1C[C@@H]1Nc1cn[nH]c(=O)c1 234143053 344714051 /nfs/dbraw/zinc/71/40/51/344714051.db2.gz FSQHUNLUEXJUOI-XPUUQOCRSA-N 0 0 179.223 0.980 10 0 ACAERN CCn1cc(C(=O)[C@@H](C)O)cn1 234185967 344714212 /nfs/dbraw/zinc/71/42/12/344714212.db2.gz UNGIJGAFTZSSAU-ZCFIWIBFSA-N 0 0 168.196 0.467 10 0 ACAERN CCc1occc1C(=O)CN 234166743 344714226 /nfs/dbraw/zinc/71/42/26/344714226.db2.gz JIAXLWSNKYEEKY-UHFFFAOYSA-N 0 0 153.181 0.983 10 0 ACAERN CCc1nc(N)n(-c2cccnn2)n1 234181699 344714251 /nfs/dbraw/zinc/71/42/51/344714251.db2.gz FDHGURDECDIKMU-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN CCc1ncnc(NN)c1F 234169991 344714389 /nfs/dbraw/zinc/71/43/89/344714389.db2.gz YDFSWYJIBAXJPL-UHFFFAOYSA-N 0 0 156.164 0.464 10 0 ACAERN CC[C@H]1OCC[C@@H]1CNC=O 234159106 344714269 /nfs/dbraw/zinc/71/42/69/344714269.db2.gz JVAVUWGFNGGBCK-HTQZYQBOSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@H]1OCC[C@H]1CNC#N 234183654 344714287 /nfs/dbraw/zinc/71/42/87/344714287.db2.gz PAKOSOZBSUIDIB-JGVFFNPUSA-N 0 0 154.213 0.872 10 0 ACAERN CCn1cc(C(N)=S)cn1 234186707 344714302 /nfs/dbraw/zinc/71/43/02/344714302.db2.gz WSMXTETWFKOOGY-UHFFFAOYSA-N 0 0 155.226 0.537 10 0 ACAERN CC[C@H]1C[C@@H]1n1nnnc1N 234172838 344714316 /nfs/dbraw/zinc/71/43/16/344714316.db2.gz XSAKQQCQXAYKFG-WHFBIAKZSA-N 0 0 153.189 0.226 10 0 ACAERN CC[C@H]1OCC[C@H]1C(=O)OC 234163039 344714324 /nfs/dbraw/zinc/71/43/24/344714324.db2.gz KRBDISZOSNSQKB-RNFRBKRXSA-N 0 0 158.197 0.975 10 0 ACAERN CCc1[nH]c(CCO)nc1O 234170083 344714427 /nfs/dbraw/zinc/71/44/27/344714427.db2.gz QFXYTDWGDNWEFA-UHFFFAOYSA-N 0 0 156.185 0.213 10 0 ACAERN CCn1cc(C(=O)[C@H](C)O)cn1 234186384 344714513 /nfs/dbraw/zinc/71/45/13/344714513.db2.gz UNGIJGAFTZSSAU-LURJTMIESA-N 0 0 168.196 0.467 10 0 ACAERN CC[C@H]1C[C@@H]1n1c(=O)[nH][nH]c1=S 234165356 344714544 /nfs/dbraw/zinc/71/45/44/344714544.db2.gz OQTYOUAXTUPTDO-WHFBIAKZSA-N 0 0 185.252 0.831 10 0 ACAERN CC[C@H]1OCC[C@@H]1CNN 234191349 344714783 /nfs/dbraw/zinc/71/47/83/344714783.db2.gz CSCKKOSOWRTUHK-RNFRBKRXSA-N 0 0 144.218 0.265 10 0 ACAERN CCc1nc(Cn2cncn2)n[nH]1 234200167 344714808 /nfs/dbraw/zinc/71/48/08/344714808.db2.gz GHRWFCKRSWFLEG-UHFFFAOYSA-N 0 0 178.199 0.007 10 0 ACAERN CCn1nccc1[C@H](O)[C@@H](C)O 234205273 344714813 /nfs/dbraw/zinc/71/48/13/344714813.db2.gz HIBKPSNGKQEOLO-HTRCEHHLSA-N 0 0 170.212 0.317 10 0 ACAERN CCn1cc([C@@H](O)[C@@H](C)O)cn1 234217692 344714963 /nfs/dbraw/zinc/71/49/63/344714963.db2.gz RBJPUAKVWFSXFT-SVRRBLITSA-N 0 0 170.212 0.317 10 0 ACAERN CN(C)C(=O)c1cc(F)cnc1N 234213568 344714966 /nfs/dbraw/zinc/71/49/66/344714966.db2.gz XQJRPUNMSMBDRM-UHFFFAOYSA-N 0 0 183.186 0.505 10 0 ACAERN CCn1nccc1C1(O)CC(OC)C1 234206766 344715050 /nfs/dbraw/zinc/71/50/50/344715050.db2.gz DPINXRJUCIWHFU-UHFFFAOYSA-N 0 0 196.250 0.899 10 0 ACAERN CCn1cnc(C(=O)OC)c1N 234189810 344715069 /nfs/dbraw/zinc/71/50/69/344715069.db2.gz YXRHXOMUSCYODD-UHFFFAOYSA-N 0 0 169.184 0.272 10 0 ACAERN CC[C@H]1OCC[C@H]1CNC(N)=O 234216412 344715079 /nfs/dbraw/zinc/71/50/79/344715079.db2.gz XILXMVHVDCSZNR-NKWVEPMBSA-N 0 0 172.228 0.470 10 0 ACAERN CCn1cc([C@@H](O)[C@H](C)O)cn1 234218478 344715384 /nfs/dbraw/zinc/71/53/84/344715384.db2.gz RBJPUAKVWFSXFT-XPUUQOCRSA-N 0 0 170.212 0.317 10 0 ACAERN CCn1cc([C@@H]2CNC(=O)C2)cn1 234220022 344715432 /nfs/dbraw/zinc/71/54/32/344715432.db2.gz BPDGEFLEKMWYEC-ZETCQYMHSA-N 0 0 179.223 0.507 10 0 ACAERN CN(C)C(=O)NC[C@H]1CC[C@@H](O)C1 234223894 344715435 /nfs/dbraw/zinc/71/54/35/344715435.db2.gz BEWZJLMNCCFJSK-JGVFFNPUSA-N 0 0 186.255 0.419 10 0 ACAERN CCn1nccc1[C@@H](O)[C@@H](C)O 234222963 344715456 /nfs/dbraw/zinc/71/54/56/344715456.db2.gz HIBKPSNGKQEOLO-SVRRBLITSA-N 0 0 170.212 0.317 10 0 ACAERN CN(C(=O)C(C)(C)O)c1cccnc1 234224612 344715459 /nfs/dbraw/zinc/71/54/59/344715459.db2.gz IIPPITSSQZTLKQ-UHFFFAOYSA-N 0 0 194.234 0.815 10 0 ACAERN CCn1cc([C@H](O)[C@@H](C)O)cn1 234226563 344715476 /nfs/dbraw/zinc/71/54/76/344715476.db2.gz RBJPUAKVWFSXFT-HTRCEHHLSA-N 0 0 170.212 0.317 10 0 ACAERN CCn1cc([C@@H]2COC(=[NH2+])N2)cn1 234220440 344715478 /nfs/dbraw/zinc/71/54/78/344715478.db2.gz JECIUJSYTULVKS-ZETCQYMHSA-N 0 0 180.211 0.289 10 0 ACAERN CN(C)C(=O)NC[C@@H]1CC[C@H](O)C1 234223711 344715510 /nfs/dbraw/zinc/71/55/10/344715510.db2.gz BEWZJLMNCCFJSK-SFYZADRCSA-N 0 0 186.255 0.419 10 0 ACAERN CCn1cc([C@@H]2CNC(=O)O2)cn1 234220061 344715515 /nfs/dbraw/zinc/71/55/15/344715515.db2.gz GWLWENMFSCDTSA-ZETCQYMHSA-N 0 0 181.195 0.684 10 0 ACAERN CCn1[n-]c2c(c1=O)COCC2 234236189 344715536 /nfs/dbraw/zinc/71/55/36/344715536.db2.gz NGHBOJDQTKDLLL-UHFFFAOYSA-N 0 0 168.196 0.681 10 0 ACAERN CCc1occc1CNN 234220778 344715544 /nfs/dbraw/zinc/71/55/44/344715544.db2.gz ANDQGERNKBFOKL-UHFFFAOYSA-N 0 0 140.186 0.805 10 0 ACAERN CCn1nccc1[C@@H](O)[C@H](C)O 234223615 344715546 /nfs/dbraw/zinc/71/55/46/344715546.db2.gz HIBKPSNGKQEOLO-XPUUQOCRSA-N 0 0 170.212 0.317 10 0 ACAERN CCc1nc2c(c(NN)[nH+]1)COCC2 234226852 344715552 /nfs/dbraw/zinc/71/55/52/344715552.db2.gz YXBDMACTTJLGKQ-UHFFFAOYSA-N 0 0 194.238 0.397 10 0 ACAERN CCn1cc([C@@H]2CNC(=[NH2+])O2)cn1 234219979 344715580 /nfs/dbraw/zinc/71/55/80/344715580.db2.gz WCRLXKUYZWOHLN-ZETCQYMHSA-N 0 0 180.211 0.289 10 0 ACAERN CC[C@H]1OCC[C@H]1CNC=O 234220153 344715609 /nfs/dbraw/zinc/71/56/09/344715609.db2.gz JVAVUWGFNGGBCK-JGVFFNPUSA-N 0 0 157.213 0.548 10 0 ACAERN CN(C(=O)C(C)(C)O)c1ccccn1 234224575 344715614 /nfs/dbraw/zinc/71/56/14/344715614.db2.gz BQBZFUCUEBSGFD-UHFFFAOYSA-N 0 0 194.234 0.815 10 0 ACAERN CCn1cc([C@@H]2COC(=O)N2)cn1 234220399 344715622 /nfs/dbraw/zinc/71/56/22/344715622.db2.gz XGMCFEXWKXFOKR-ZETCQYMHSA-N 0 0 181.195 0.684 10 0 ACAERN CCn1cc([C@H](O)[C@H](C)O)cn1 234227190 344715634 /nfs/dbraw/zinc/71/56/34/344715634.db2.gz RBJPUAKVWFSXFT-POYBYMJQSA-N 0 0 170.212 0.317 10 0 ACAERN CCn1cc(C2=NO[C@@H](CO)C2)cn1 234249067 344715831 /nfs/dbraw/zinc/71/58/31/344715831.db2.gz RYWWIYSXNJFJJH-MRVPVSSYSA-N 0 0 195.222 0.388 10 0 ACAERN Cc1c(N)[nH]sc1=NN(C)C 234250230 344715843 /nfs/dbraw/zinc/71/58/43/344715843.db2.gz JNHTUEQYTDIRTH-UHFFFAOYSA-N 0 0 172.257 0.922 10 0 ACAERN CCn1cc(C2=NO[C@H](CO)C2)cn1 234249162 344715864 /nfs/dbraw/zinc/71/58/64/344715864.db2.gz RYWWIYSXNJFJJH-QMMMGPOBSA-N 0 0 195.222 0.388 10 0 ACAERN CC[C@H]1OCC[C@H]1CNN 234246267 344715891 /nfs/dbraw/zinc/71/58/91/344715891.db2.gz CSCKKOSOWRTUHK-NKWVEPMBSA-N 0 0 144.218 0.265 10 0 ACAERN CN(C(=O)c1cncc(N)n1)C1CC1 234250872 344715951 /nfs/dbraw/zinc/71/59/51/344715951.db2.gz FXBOADHPGPQNHX-UHFFFAOYSA-N 0 0 192.222 0.293 10 0 ACAERN CCn1cc([C@H]2CC(=O)N2)cn1 234255476 344715961 /nfs/dbraw/zinc/71/59/61/344715961.db2.gz UDICFIVGJOERQF-SSDOTTSWSA-N 0 0 165.196 0.464 10 0 ACAERN CN(C)Nc1[nH+]cc(F)cc1C(=O)[O-] 234249490 344715979 /nfs/dbraw/zinc/71/59/79/344715979.db2.gz RVRPMDDYWOSMHS-UHFFFAOYSA-N 0 0 199.185 0.807 10 0 ACAERN CCn1cc(C2=NNC(=N)CC2)cn1 234248929 344715988 /nfs/dbraw/zinc/71/59/88/344715988.db2.gz IMYSVEOCZODOCF-UHFFFAOYSA-N 0 0 191.238 0.758 10 0 ACAERN CCn1cc([C@@H](N)c2ncon2)cn1 234255216 344716010 /nfs/dbraw/zinc/71/60/10/344716010.db2.gz AMPIEEZOKLEDDF-SSDOTTSWSA-N 0 0 193.210 0.334 10 0 ACAERN CCn1cc([C@H]2CNC(=O)O2)cn1 234256494 344716055 /nfs/dbraw/zinc/71/60/55/344716055.db2.gz GWLWENMFSCDTSA-SSDOTTSWSA-N 0 0 181.195 0.684 10 0 ACAERN CN(C)Nc1nc(Cl)ncc1N 234248901 344716103 /nfs/dbraw/zinc/71/61/03/344716103.db2.gz LEMXETTZGDAYCI-UHFFFAOYSA-N 0 0 187.634 0.601 10 0 ACAERN CN(C)Cc1nccc(=S)[nH]1 234243178 344716114 /nfs/dbraw/zinc/71/61/14/344716114.db2.gz DFDKFROUTRRVFH-UHFFFAOYSA-N 0 0 169.253 0.827 10 0 ACAERN Cc1cccc(N(C)CC(N)=O)c1N 234262073 344716301 /nfs/dbraw/zinc/71/63/01/344716301.db2.gz KKVKKPFORCMDIR-UHFFFAOYSA-N 0 0 193.250 0.499 10 0 ACAERN CN(c1nnc(N)o1)C1CCC1 234269061 344716368 /nfs/dbraw/zinc/71/63/68/344716368.db2.gz DTIQUCGTPIGJFC-UHFFFAOYSA-N 0 0 168.200 0.641 10 0 ACAERN CN(CCO)c1cc(N)ns1 234267019 344716405 /nfs/dbraw/zinc/71/64/05/344716405.db2.gz JSGMDQDKLQLRCA-UHFFFAOYSA-N 0 0 173.241 0.154 10 0 ACAERN CCn1cc(-c2ncc(N)cn2)cn1 234269856 344716413 /nfs/dbraw/zinc/71/64/13/344716413.db2.gz XNQQDEZJQXFKLF-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CN(c1nnc(N)o1)C1CCOCC1 234261886 344716424 /nfs/dbraw/zinc/71/64/24/344716424.db2.gz RUFRKBRCWZJLAK-UHFFFAOYSA-N 0 0 198.226 0.267 10 0 ACAERN CN(c1nnc(N)o1)C1CC1 234266910 344716472 /nfs/dbraw/zinc/71/64/72/344716472.db2.gz OEKRCWFJJPDDTR-UHFFFAOYSA-N 0 0 154.173 0.250 10 0 ACAERN CCn1cc(-c2cn[nH]c(=O)c2)cn1 234265120 344716477 /nfs/dbraw/zinc/71/64/77/344716477.db2.gz CGNAGXHHHIMJMH-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN CCn1cc(-c2cnc[nH]c2=O)cn1 234265377 344716482 /nfs/dbraw/zinc/71/64/82/344716482.db2.gz YDSQGPVXIDMNTH-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN CN(C)c1cc(N)c(C(N)=O)s1 234264910 344716505 /nfs/dbraw/zinc/71/65/05/344716505.db2.gz VNSUBDFSHWORMU-UHFFFAOYSA-N 0 0 185.252 0.495 10 0 ACAERN CCn1cc([C@H]2COC(=O)N2)cn1 234256641 344716521 /nfs/dbraw/zinc/71/65/21/344716521.db2.gz XGMCFEXWKXFOKR-SSDOTTSWSA-N 0 0 181.195 0.684 10 0 ACAERN CN(C)c1cc(N)ns1 234265057 344716552 /nfs/dbraw/zinc/71/65/52/344716552.db2.gz JRJDFUVYDJOYDX-UHFFFAOYSA-N 0 0 143.215 0.791 10 0 ACAERN CCn1cc(-c2n[nH]c(=O)s2)cn1 234266215 344716554 /nfs/dbraw/zinc/71/65/54/344716554.db2.gz AAJYGTBTDPJIEZ-UHFFFAOYSA-N 0 0 196.235 0.715 10 0 ACAERN CN(CC1CC1)c1nnc(N)o1 234294089 344716724 /nfs/dbraw/zinc/71/67/24/344716724.db2.gz DBIYEYJLIPRMLV-UHFFFAOYSA-N 0 0 168.200 0.498 10 0 ACAERN CN(CC1CCC1)c1nnc(N)o1 234273982 344716998 /nfs/dbraw/zinc/71/69/98/344716998.db2.gz PORIGCRFTGCMDO-UHFFFAOYSA-N 0 0 182.227 0.888 10 0 ACAERN CN(C)c1nc(NN)c(F)cc1F 234287672 344717012 /nfs/dbraw/zinc/71/70/12/344717012.db2.gz UPMMBJWPKVEIKD-UHFFFAOYSA-N 0 0 188.181 0.711 10 0 ACAERN CC(C)=C[C@@H](NN)[C@@H]1CN(C)CCO1 234306015 344717070 /nfs/dbraw/zinc/71/70/70/344717070.db2.gz GNPCEMRVYCJABB-ZJUUUORDSA-N 0 0 199.298 0.115 10 0 ACAERN CN(C(=O)C(C)(C)O)[C@@H]1CCOC1 234326953 344717189 /nfs/dbraw/zinc/71/71/89/344717189.db2.gz RYGXFAVCRPRAGT-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN C[N@@H+]1CCC[C@H](CN/C=C/C(=O)[O-])C1 234324342 344717217 /nfs/dbraw/zinc/71/72/17/344717217.db2.gz QMDYKNDHOCAVEG-XNPJLODASA-N 0 0 198.266 0.516 10 0 ACAERN CN(C(=O)C(C)(C)O)[C@H]1CCOC1 234312946 344717489 /nfs/dbraw/zinc/71/74/89/344717489.db2.gz RYGXFAVCRPRAGT-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN C[N@@H+]1CCC[C@@H](CN/C=C/C(=O)[O-])C1 234332892 344717979 /nfs/dbraw/zinc/71/79/79/344717979.db2.gz QMDYKNDHOCAVEG-MOVJSRMASA-N 0 0 198.266 0.516 10 0 ACAERN CNC(=O)c1sc(NC)cc1N 234341370 344718020 /nfs/dbraw/zinc/71/80/20/344718020.db2.gz 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/nfs/dbraw/zinc/73/55/56/344735556.db2.gz ZSIOTKQBTVWNEJ-MRVPVSSYSA-N 0 0 180.255 0.912 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cn(C)cn1 235191419 344735590 /nfs/dbraw/zinc/73/55/90/344735590.db2.gz MMQHGJJMHWUWLO-ZCFIWIBFSA-N 0 0 195.222 0.127 10 0 ACAERN C[C@@H](N)c1nnc(NC2CC2)o1 235197061 344735608 /nfs/dbraw/zinc/73/56/08/344735608.db2.gz OOQGZSDWNIWMQZ-SCSAIBSYSA-N 0 0 168.200 0.664 10 0 ACAERN Cc1ncc([C@@H](C)NN)s1 235205220 344735622 /nfs/dbraw/zinc/73/56/22/344735622.db2.gz GUFVLYVRJKJAMR-SCSAIBSYSA-N 0 0 157.242 0.976 10 0 ACAERN C[C@@H](O)C[S@](=O)c1ccc(N)cc1 235224434 344735959 /nfs/dbraw/zinc/73/59/59/344735959.db2.gz BASNXKSZISLEMI-UHLUBPPHSA-N 0 0 199.275 0.757 10 0 ACAERN C[C@@H](NC(=O)C(C)(C)O)c1cn[nH]c1 235201447 344735656 /nfs/dbraw/zinc/73/56/56/344735656.db2.gz KGJFBNGRSDYUJH-ZCFIWIBFSA-N 0 0 197.238 0.358 10 0 ACAERN C[C@@H](NN)[C@H]1CC1(C)C 235203463 344735668 /nfs/dbraw/zinc/73/56/68/344735668.db2.gz SIJOWVALYSOVBF-PHDIDXHHSA-N 0 0 128.219 0.884 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cncs1 235205350 344735716 /nfs/dbraw/zinc/73/57/16/344735716.db2.gz JGLCUGGMHJTWHS-RXMQYKEDSA-N 0 0 198.247 0.850 10 0 ACAERN C[C@@H](O)CNc1cc(N)ns1 235225395 344735979 /nfs/dbraw/zinc/73/59/79/344735979.db2.gz LSNUPIVUBXEFLX-SCSAIBSYSA-N 0 0 173.241 0.518 10 0 ACAERN C[C@@H](O)CCC(=O)Nc1ccnn1C 235222024 344736023 /nfs/dbraw/zinc/73/60/23/344736023.db2.gz SBTJNJPMVQTZJI-SSDOTTSWSA-N 0 0 197.238 0.520 10 0 ACAERN C[C@@H](O)C[S@@](=O)c1ccc(N)cc1 235223503 344736060 /nfs/dbraw/zinc/73/60/60/344736060.db2.gz BASNXKSZISLEMI-FUXBKTLASA-N 0 0 199.275 0.757 10 0 ACAERN Cc1cnnc(NC[C@@H](C)O)c1 235224757 344736068 /nfs/dbraw/zinc/73/60/68/344736068.db2.gz DYMMUERSBXTMGC-SSDOTTSWSA-N 0 0 167.212 0.578 10 0 ACAERN Cc1cnnc(NCC[C@@H](C)O)c1 235217428 344736111 /nfs/dbraw/zinc/73/61/11/344736111.db2.gz RFTAXDMHXVSHIP-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN CS[C@@H]1CCC[C@@H]1n1nnnc1N 235222490 344736254 /nfs/dbraw/zinc/73/62/54/344736254.db2.gz GBSLHUOTFYZPQT-NTSWFWBYSA-N 0 0 199.283 0.712 10 0 ACAERN CS[C@H]1CCC[C@@H]1n1nnnc1N 235211688 344736311 /nfs/dbraw/zinc/73/63/11/344736311.db2.gz GBSLHUOTFYZPQT-WDSKDSINSA-N 0 0 199.283 0.712 10 0 ACAERN C[C@@H](O)Cn1cnc(C=O)c1 235229326 344736480 /nfs/dbraw/zinc/73/64/80/344736480.db2.gz RGSBPGUMUDJRQN-ZCFIWIBFSA-N 0 0 154.169 0.076 10 0 ACAERN C[C@@H](O)CC[C@H]1COCCC1=O 235230010 344736521 /nfs/dbraw/zinc/73/65/21/344736521.db2.gz UQWZZVZDFUMEMM-SFYZADRCSA-N 0 0 172.224 0.753 10 0 ACAERN C[C@@H](O)CNc1ccc(N)c(N)c1 235226585 344736534 /nfs/dbraw/zinc/73/65/34/344736534.db2.gz WEIFRTNEXPCTHH-ZCFIWIBFSA-N 0 0 181.239 0.644 10 0 ACAERN Cc1noc(NC(C)(C)[C@@H](C)O)n1 235227153 344736551 /nfs/dbraw/zinc/73/65/51/344736551.db2.gz LXTOJICARYHLTJ-RXMQYKEDSA-N 0 0 185.227 0.949 10 0 ACAERN Cc1c(N)nsc1NC[C@@H](C)O 235229461 344736561 /nfs/dbraw/zinc/73/65/61/344736561.db2.gz IVRPISFDYICVAI-SCSAIBSYSA-N 0 0 187.268 0.826 10 0 ACAERN C[C@@H](c1nnc(N)s1)n1cccn1 235231864 344736589 /nfs/dbraw/zinc/73/65/89/344736589.db2.gz MFBRYTUFGMTZHG-YFKPBYRVSA-N 0 0 195.251 0.926 10 0 ACAERN C[C@@H](O)CC[C@@H]1COCCC1=O 235228996 344736646 /nfs/dbraw/zinc/73/66/46/344736646.db2.gz UQWZZVZDFUMEMM-HTQZYQBOSA-N 0 0 172.224 0.753 10 0 ACAERN C[C@@H](c1nnc(N)s1)n1cncn1 235231906 344736657 /nfs/dbraw/zinc/73/66/57/344736657.db2.gz ATCLLTNJNVFJGA-BYPYZUCNSA-N 0 0 196.239 0.321 10 0 ACAERN C=CC(=O)N1CCC([C@@H](C)O)CC1 235232084 344736670 /nfs/dbraw/zinc/73/66/70/344736670.db2.gz QSFFOCPJJCAWCK-MRVPVSSYSA-N 0 0 183.251 0.792 10 0 ACAERN C[C@@H](C1N=NC(=S)N1)n1cccn1 235232628 344736718 /nfs/dbraw/zinc/73/67/18/344736718.db2.gz QUFAZBSFIMDCQG-YFKPBYRVSA-N 0 0 195.251 0.899 10 0 ACAERN C[C@@H](C1N=NC(=S)N1)n1cncn1 235232674 344736719 /nfs/dbraw/zinc/73/67/19/344736719.db2.gz QCKDNIROIDSSLP-BYPYZUCNSA-N 0 0 196.239 0.294 10 0 ACAERN C[C@@H](O)CNc1cccc(C(N)=O)c1 235226832 344736725 /nfs/dbraw/zinc/73/67/25/344736725.db2.gz XXHJKIKPGKOZHW-SSDOTTSWSA-N 0 0 194.234 0.578 10 0 ACAERN CC(=O)CN1CCC([C@@H](C)O)CC1 235240472 344737004 /nfs/dbraw/zinc/73/70/04/344737004.db2.gz FZFZZVWAQCTOBD-SECBINFHSA-N 0 0 185.267 0.668 10 0 ACAERN C[C@@H](O)[C@@H](O)CC1CCC1 235235881 344737027 /nfs/dbraw/zinc/73/70/27/344737027.db2.gz RRFZYMPQMXSXBT-SVRRBLITSA-N 0 0 144.214 0.918 10 0 ACAERN C[C@@H](O)[C@H](O)CC1CCC1 235236027 344737033 /nfs/dbraw/zinc/73/70/33/344737033.db2.gz RRFZYMPQMXSXBT-HTRCEHHLSA-N 0 0 144.214 0.918 10 0 ACAERN C[C@@H](O)[C@@H](O)Cc1cccnc1 235239749 344737112 /nfs/dbraw/zinc/73/71/12/344737112.db2.gz HEVIMQQBKLEUHN-APPZFPTMSA-N 0 0 167.208 0.366 10 0 ACAERN C[C@@H](O)[C@H](O)C1=CCCCO1 235235835 344737122 /nfs/dbraw/zinc/73/71/22/344737122.db2.gz VYZUVJBYBPVQRV-SVRRBLITSA-N 0 0 158.197 0.422 10 0 ACAERN C[C@@H](O)[C@@H](O)C1=CCCCO1 235235604 344737131 /nfs/dbraw/zinc/73/71/31/344737131.db2.gz VYZUVJBYBPVQRV-HTRCEHHLSA-N 0 0 158.197 0.422 10 0 ACAERN Cc1cnc(N)c([C@H](O)[C@@H](C)O)c1 235242891 344737406 /nfs/dbraw/zinc/73/74/06/344737406.db2.gz VAURIEZEIDETMZ-HTRCEHHLSA-N 0 0 182.223 0.386 10 0 ACAERN C[C@@H](Nc1nnc(N)o1)C1CC1 235241373 344737551 /nfs/dbraw/zinc/73/75/51/344737551.db2.gz MFJDYEAZUOQNCT-SCSAIBSYSA-N 0 0 168.200 0.862 10 0 ACAERN C[C@@H](O)C1CC[NH+](/C=C/C(=O)[O-])CC1 235249285 344737559 /nfs/dbraw/zinc/73/75/59/344737559.db2.gz XBGKIJJAKBXKEO-RXLGXGPVSA-N 0 0 199.250 0.678 10 0 ACAERN C[C@@H](O)[C@@H](O)c1ccncc1F 235244298 344737578 /nfs/dbraw/zinc/73/75/78/344737578.db2.gz KEOHATOAAIXVCH-SVGQVSJJSA-N 0 0 171.171 0.635 10 0 ACAERN C[C@@H](O)[C@@H](O)c1cccnc1N 235244193 344737616 /nfs/dbraw/zinc/73/76/16/344737616.db2.gz BNLAVMMRGPNTQE-IYSWYEEDSA-N 0 0 168.196 0.078 10 0 ACAERN C[C@@H](O)C(=O)CC1CC1 235252440 344737687 /nfs/dbraw/zinc/73/76/87/344737687.db2.gz ICWUTEDGWGDLCN-RXMQYKEDSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@@H](O)C(=O)Cc1ccncc1 235257596 344737868 /nfs/dbraw/zinc/73/78/68/344737868.db2.gz OQGQAKXYVKQYIL-SSDOTTSWSA-N 0 0 165.192 0.574 10 0 ACAERN C[C@@H](O)C(=O)Cc1cccnc1N 235257309 344737944 /nfs/dbraw/zinc/73/79/44/344737944.db2.gz XNRCSEHIUMOXMF-ZCFIWIBFSA-N 0 0 180.207 0.156 10 0 ACAERN C[C@@H](O)C(=O)Cc1cncs1 235257901 344738011 /nfs/dbraw/zinc/73/80/11/344738011.db2.gz SJTPTBNQADAMAH-RXMQYKEDSA-N 0 0 171.221 0.636 10 0 ACAERN C[C@@H](O)C(=O)Cc1ccoc1 235257682 344738017 /nfs/dbraw/zinc/73/80/17/344738017.db2.gz MJASQMQVOLJYJM-ZCFIWIBFSA-N 0 0 154.165 0.772 10 0 ACAERN C[C@@H](O)C(=O)Cc1ccco1 235257357 344738022 /nfs/dbraw/zinc/73/80/22/344738022.db2.gz QSNBMMBPHFUIQJ-ZCFIWIBFSA-N 0 0 154.165 0.772 10 0 ACAERN C[C@@H](O)C(=O)Cc1cccnc1 235257262 344738039 /nfs/dbraw/zinc/73/80/39/344738039.db2.gz WBUMVKWCFWFJSC-SSDOTTSWSA-N 0 0 165.192 0.574 10 0 ACAERN C[C@@H](O)C(=O)Cc1nccs1 235258278 344738052 /nfs/dbraw/zinc/73/80/52/344738052.db2.gz ANUQPBHWWSDSPF-RXMQYKEDSA-N 0 0 171.221 0.636 10 0 ACAERN Cc1cnnc(N(C)C[C@@H](C)O)c1 235253650 344738147 /nfs/dbraw/zinc/73/81/47/344738147.db2.gz ZFIOHHOKMYTELE-MRVPVSSYSA-N 0 0 181.239 0.602 10 0 ACAERN C[C@@H](O)C(=O)c1cncc(F)c1 235262372 344738350 /nfs/dbraw/zinc/73/83/50/344738350.db2.gz AICQYCTWGXTIEZ-RXMQYKEDSA-N 0 0 169.155 0.784 10 0 ACAERN Cc1ccncc1C(=O)[C@@H](C)O 235262474 344738353 /nfs/dbraw/zinc/73/83/53/344738353.db2.gz UGTSUMDOGUEQJJ-SSDOTTSWSA-N 0 0 165.192 0.954 10 0 ACAERN Cc1cncc(C(=O)[C@@H](C)O)c1 235262320 344738380 /nfs/dbraw/zinc/73/83/80/344738380.db2.gz ZYUPQEXOBVQXGO-SSDOTTSWSA-N 0 0 165.192 0.954 10 0 ACAERN Cc1cnc(N)c(C(=O)[C@@H](C)O)c1 235260728 344738411 /nfs/dbraw/zinc/73/84/11/344738411.db2.gz UMGHOLMZENGCAJ-ZCFIWIBFSA-N 0 0 180.207 0.536 10 0 ACAERN C[C@@H](O)C(=O)c1cccnc1N 235261985 344738429 /nfs/dbraw/zinc/73/84/29/344738429.db2.gz UAHZVEYPIRYNPN-RXMQYKEDSA-N 0 0 166.180 0.227 10 0 ACAERN C[C@@H]1CN(C(=O)C(F)F)CCC1=O 235262163 344738440 /nfs/dbraw/zinc/73/84/40/344738440.db2.gz WRQVRCSPUPPGAC-RXMQYKEDSA-N 0 0 191.177 0.689 10 0 ACAERN Cc1ccnc(N)c1C(=O)[C@@H](C)O 235260355 344738481 /nfs/dbraw/zinc/73/84/81/344738481.db2.gz FMVAMUGEICFDNH-ZCFIWIBFSA-N 0 0 180.207 0.536 10 0 ACAERN C[C@@H](O)C(=O)c1cnccn1 235262631 344738501 /nfs/dbraw/zinc/73/85/01/344738501.db2.gz JXDGTMHMQAMKGS-RXMQYKEDSA-N 0 0 152.153 0.040 10 0 ACAERN C[C@@H](O)C(=O)c1c(Cl)cnn1C 235260402 344738586 /nfs/dbraw/zinc/73/85/86/344738586.db2.gz YXFALUHVNQQPEV-SCSAIBSYSA-N 0 0 188.614 0.637 10 0 ACAERN C[C@@H](O)C(=O)c1ccncc1F 235262096 344738652 /nfs/dbraw/zinc/73/86/52/344738652.db2.gz GAXLYNRTXNMPPJ-RXMQYKEDSA-N 0 0 169.155 0.784 10 0 ACAERN C[C@@H]1CCCN1c1nnc(N)o1 235263901 344738902 /nfs/dbraw/zinc/73/89/02/344738902.db2.gz SECUTUIQMYJULI-RXMQYKEDSA-N 0 0 168.200 0.641 10 0 ACAERN C[C@@H]1CCCN1c1nnc(CN)o1 235263793 344738963 /nfs/dbraw/zinc/73/89/63/344738963.db2.gz OXQWWPAVVNZYRO-ZCFIWIBFSA-N 0 0 182.227 0.517 10 0 ACAERN C[C@@H]1CCCN2C(=O)NC(=O)[C@@H]12 235266574 344739073 /nfs/dbraw/zinc/73/90/73/344739073.db2.gz IEWRVRXMHWYFEK-PHDIDXHHSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H]1CCCN2C(=O)NC(=O)[C@H]12 235265744 344739159 /nfs/dbraw/zinc/73/91/59/344739159.db2.gz IEWRVRXMHWYFEK-RITPCOANSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H]1CC(C)(C)C[C@@]1(O)C(N)=O 235271627 344739359 /nfs/dbraw/zinc/73/93/59/344739359.db2.gz HLPDOCQGIDVGKU-MUWHJKNJSA-N 0 0 171.240 0.659 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1c[nH]ccc1=O 235274434 344739924 /nfs/dbraw/zinc/73/99/24/344739924.db2.gz HNKPNGRTRKHXPO-HTRCEHHLSA-N 0 0 192.218 0.513 10 0 ACAERN C[C@@H]1C[C@]1(O)c1c[nH]ccc1=O 235278273 344739927 /nfs/dbraw/zinc/73/99/27/344739927.db2.gz KBKQXQARFYNLDN-HZGVNTEJSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@@H]1C[C@]1(O)c1ccc(=O)[nH]c1 235278635 344739938 /nfs/dbraw/zinc/73/99/38/344739938.db2.gz JFQGQXHFZDOENG-HZGVNTEJSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@@H]1C[C@@H](NC#N)CCO1 235274632 344739959 /nfs/dbraw/zinc/73/99/59/344739959.db2.gz IFEGGWOWOGYTNT-RQJHMYQMSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@@H](c1nc(O)c[nH]1)S(C)(=O)=O 235282475 344740219 /nfs/dbraw/zinc/74/02/19/344740219.db2.gz BVNWLOLLVOJWCE-BYPYZUCNSA-N 0 0 190.224 0.221 10 0 ACAERN Cc1nc([C@H](C)n2cncn2)n[nH]1 235282027 344740272 /nfs/dbraw/zinc/74/02/72/344740272.db2.gz UJRSOCSLXQDPKV-YFKPBYRVSA-N 0 0 178.199 0.314 10 0 ACAERN Cc1nc([C@H](C)n2cccn2)n[nH]1 235281986 344740329 /nfs/dbraw/zinc/74/03/29/344740329.db2.gz BNDYBNBUOJKLTA-LURJTMIESA-N 0 0 177.211 0.919 10 0 ACAERN C[C@@H]1C[C@@H](NC(N)=S)CCO1 235282026 344740334 /nfs/dbraw/zinc/74/03/34/344740334.db2.gz BNNFCVKZKDUNRY-RITPCOANSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1nnc(N)o1 235280839 344740352 /nfs/dbraw/zinc/74/03/52/344740352.db2.gz SYFGKHQJHRHCQO-WHFBIAKZSA-N 0 0 184.199 0.241 10 0 ACAERN C[C@@H]1COCCN1C(=O)C(C)(C)O 235280899 344740408 /nfs/dbraw/zinc/74/04/08/344740408.db2.gz VBXNMNDRBOAKCV-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN CSCC(=O)NCCCCO 235282646 344740441 /nfs/dbraw/zinc/74/04/41/344740441.db2.gz PNBAYZKDMJHKLU-UHFFFAOYSA-N 0 0 177.269 0.238 10 0 ACAERN C[C@@H]1C[C@@H](NC=O)CCO1 235282308 344740488 /nfs/dbraw/zinc/74/04/88/344740488.db2.gz SOFXZPWEHUNEOP-RQJHMYQMSA-N 0 0 143.186 0.300 10 0 ACAERN Cc1cnnc(N[C@H](C)C(N)=O)c1 235283903 344740528 /nfs/dbraw/zinc/74/05/28/344740528.db2.gz CQSTVDNNCMZVAE-ZCFIWIBFSA-N 0 0 180.211 0.071 10 0 ACAERN C[C@@H]1C[N@H+](C)CCN1/C=C/C(=O)[O-] 235289489 344740736 /nfs/dbraw/zinc/74/07/36/344740736.db2.gz SSMDTCBUZSYGMY-MPJRPATESA-N 0 0 184.239 0.221 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nnc(N)o1 235289523 344740790 /nfs/dbraw/zinc/74/07/90/344740790.db2.gz YVVDHQBHXIXDGK-QWWZWVQMSA-N 0 0 154.173 0.472 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nnc(CN)o1 235289429 344740869 /nfs/dbraw/zinc/74/08/69/344740869.db2.gz RWLFHPOKFHYVQD-RFZPGFLSSA-N 0 0 168.200 0.349 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1nnc(N)o1 235287863 344740952 /nfs/dbraw/zinc/74/09/52/344740952.db2.gz SDBXFTUUXYTOFQ-RFZPGFLSSA-N 0 0 168.200 0.720 10 0 ACAERN C[C@@H]1CCNc2nnnn21 235290813 344741239 /nfs/dbraw/zinc/74/12/39/344741239.db2.gz VBIVVUIDLGZBQQ-SCSAIBSYSA-N 0 0 139.162 0.050 10 0 ACAERN C[C@H]1N[C@@H](C)N(CC2(C)CC2)C1=O 235294556 344741242 /nfs/dbraw/zinc/74/12/42/344741242.db2.gz 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ACAERN C[C@@H]1SCC[C@H]1NN(C)C 235373910 344746786 /nfs/dbraw/zinc/74/67/86/344746786.db2.gz CXDDLIRGLCXXRW-NKWVEPMBSA-N 0 0 160.286 0.947 10 0 ACAERN C[C@@H]1SCC[C@H]1NO 235374090 344746807 /nfs/dbraw/zinc/74/68/07/344746807.db2.gz GGKXWISKFGMGSE-CRCLSJGQSA-N 0 0 133.216 0.859 10 0 ACAERN C[C@@H]1N=C([C@@H]2CCCOC2)NC1=O 235371443 344746875 /nfs/dbraw/zinc/74/68/75/344746875.db2.gz GLBXMOQSGSKQBK-NKWVEPMBSA-N 0 0 182.223 0.330 10 0 ACAERN C[C@@H]1C[C@H](n2cc[nH]c2=O)CCO1 235371647 344746887 /nfs/dbraw/zinc/74/68/87/344746887.db2.gz ZMGRJSYIZMNZEI-HTQZYQBOSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@@H]1SCC[C@H]1[NH2+]CC(=O)[O-] 235371138 344746943 /nfs/dbraw/zinc/74/69/43/344746943.db2.gz UXMPIYWJXANBOH-NTSWFWBYSA-N 0 0 175.253 0.555 10 0 ACAERN C[C@@H]1N=C(c2cncs2)NC1=O 235375074 344746974 /nfs/dbraw/zinc/74/69/74/344746974.db2.gz ISJGBHGCMFUGLW-BYPYZUCNSA-N 0 0 181.220 0.408 10 0 ACAERN C[C@@H]1NCN(CC2(C3CC3)CC2)C1=O 235370192 344746987 /nfs/dbraw/zinc/74/69/87/344746987.db2.gz 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344747480 /nfs/dbraw/zinc/74/74/80/344747480.db2.gz YNBQPARKUXOGIX-IUCAKERBSA-N 0 0 198.266 0.191 10 0 ACAERN C[C@@]1(O)CCN(c2ccc(N)nn2)C1 235387021 344747501 /nfs/dbraw/zinc/74/75/01/344747501.db2.gz FQFIDIHZDBNUNE-SECBINFHSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@@H]1NCN(C[C@H]2CC2(C)C)C1=O 235392405 344747506 /nfs/dbraw/zinc/74/75/06/344747506.db2.gz LQPOBRSBZDRSCL-JGVFFNPUSA-N 0 0 182.267 0.810 10 0 ACAERN C[C@@](O)(CON)c1ccccc1 235380538 344747511 /nfs/dbraw/zinc/74/75/11/344747511.db2.gz IJJIMJPLMNFSAU-SECBINFHSA-N 0 0 167.208 0.784 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)N1CCNC1=O 235391587 344747519 /nfs/dbraw/zinc/74/75/19/344747519.db2.gz KSSNXZHFURVENB-IONNQARKSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)N1CCC(=O)C1 235390553 344747521 /nfs/dbraw/zinc/74/75/21/344747521.db2.gz ZDGSYVKDCVIJMN-WCBMZHEXSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1CCN(c2nnc(CN)o2)C1 235392443 344747532 /nfs/dbraw/zinc/74/75/32/344747532.db2.gz STMGQANOEYILFO-ZCFIWIBFSA-N 0 0 182.227 0.375 10 0 ACAERN C[C@@H]1CCN(c2nnc(N)o2)C1 235392987 344747766 /nfs/dbraw/zinc/74/77/66/344747766.db2.gz AHRUSCLBLMMHTF-RXMQYKEDSA-N 0 0 168.200 0.498 10 0 ACAERN C[C@@]1(O)CCN(c2ncc(N)s2)C1 235395548 344747867 /nfs/dbraw/zinc/74/78/67/344747867.db2.gz INNGWUMOTXRNOF-MRVPVSSYSA-N 0 0 199.279 0.686 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)NC#N 235395616 344747888 /nfs/dbraw/zinc/74/78/88/344747888.db2.gz NOLANGCPNZEZFE-NKWVEPMBSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@@]1(NC#N)CCCOC1 235395850 344748047 /nfs/dbraw/zinc/74/80/47/344748047.db2.gz TYEGBWXXEVYOTL-SSDOTTSWSA-N 0 0 140.186 0.626 10 0 ACAERN C[C@@]1(O)CCN(c2ncc(N)cn2)C1 235395510 344748049 /nfs/dbraw/zinc/74/80/49/344748049.db2.gz SJCBLJYELFVJPE-SECBINFHSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@@]1(NC=O)CCCOC1 235402053 344748299 /nfs/dbraw/zinc/74/82/99/344748299.db2.gz KJXJEEQORSWKEC-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@H](C1CC1)N(C)c1nnc(N)o1 235408705 344748305 /nfs/dbraw/zinc/74/83/05/344748305.db2.gz MVTWVNGJDQMKPH-RXMQYKEDSA-N 0 0 182.227 0.887 10 0 ACAERN C[C@H](C1CCOCC1)N1CNCC1=O 235402297 344748336 /nfs/dbraw/zinc/74/83/36/344748336.db2.gz POJLIWLTELEMMN-MRVPVSSYSA-N 0 0 198.266 0.191 10 0 ACAERN C[C@@]1(Nc2nnc(N)o2)CCOC1 235404850 344748346 /nfs/dbraw/zinc/74/83/46/344748346.db2.gz NYXSUZIQOZURIL-SSDOTTSWSA-N 0 0 184.199 0.243 10 0 ACAERN C[C@H](CC(F)(F)F)N1CNCC1=O 235409279 344748362 /nfs/dbraw/zinc/74/83/62/344748362.db2.gz YHNWVUIIOPGWJQ-RXMQYKEDSA-N 0 0 196.172 0.717 10 0 ACAERN C[C@@]1(N2CCNC2=O)CCCOC1 235401716 344748386 /nfs/dbraw/zinc/74/83/86/344748386.db2.gz OMRZKXXMEVVGLF-SECBINFHSA-N 0 0 184.239 0.581 10 0 ACAERN C[C@@]1(N2CCC(=O)C2=O)CCCOC1 235400846 344748395 /nfs/dbraw/zinc/74/83/95/344748395.db2.gz NJKCJUDWFQPYAQ-SNVBAGLBSA-N 0 0 197.234 0.357 10 0 ACAERN C[C@@H]1SCC[C@]1(O)c1cnnn1C 235407849 344748463 /nfs/dbraw/zinc/74/84/63/344748463.db2.gz FJDUGAYZXIURSU-POYBYMJQSA-N 0 0 199.279 0.528 10 0 ACAERN C[C@@]1(N2CCC(=O)C2)CCCOC1 235400783 344748504 /nfs/dbraw/zinc/74/85/04/344748504.db2.gz HCZPPIHDVZMEGR-SNVBAGLBSA-N 0 0 183.251 0.830 10 0 ACAERN C[C@@]1(Nc2nnc(CN)o2)CCOC1 235404688 344748507 /nfs/dbraw/zinc/74/85/07/344748507.db2.gz CBVWSXFHERMOMB-MRVPVSSYSA-N 0 0 198.226 0.119 10 0 ACAERN C[C@@]1(NC(N)=S)CCCOC1 235401725 344748513 /nfs/dbraw/zinc/74/85/13/344748513.db2.gz MWCYWVXGHZJUGH-SSDOTTSWSA-N 0 0 174.269 0.389 10 0 ACAERN C[C@@H]1CN(c2cc(N)ns2)CCO1 235404418 344748576 /nfs/dbraw/zinc/74/85/76/344748576.db2.gz ACXXHEHVHKNMCQ-ZCFIWIBFSA-N 0 0 199.279 0.950 10 0 ACAERN C[C@](C[NH3+])(C(=O)[O-])C1CCC1 235402110 344748577 /nfs/dbraw/zinc/74/85/77/344748577.db2.gz NDCCRSHHWNOUNX-MRVPVSSYSA-N 0 0 157.213 0.836 10 0 ACAERN C[C@@H]1C[C@@H](n2cc[nH]c2=O)CCO1 235401165 344748611 /nfs/dbraw/zinc/74/86/11/344748611.db2.gz ZMGRJSYIZMNZEI-SFYZADRCSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@@]1(O)CC[N@@H+](/C=C/C(=O)[O-])C1 235419510 344748787 /nfs/dbraw/zinc/74/87/87/344748787.db2.gz BCXAASZNULLSBW-BYDTYLDUSA-N 0 0 171.196 0.041 10 0 ACAERN C[C@@H]1SCC[C@]12OC(N)=NC2=O 235412362 344748834 /nfs/dbraw/zinc/74/88/34/344748834.db2.gz OUGLUOWJIZWNAL-FFWSUHOLSA-N 0 0 186.236 0.122 10 0 ACAERN C[C@@H]1SCC[C@@]12C(N)=NC(=O)N2C 235411888 344748849 /nfs/dbraw/zinc/74/88/49/344748849.db2.gz YRIUSPCVJPUBJM-XNCJUZBTSA-N 0 0 199.279 0.673 10 0 ACAERN C[C@@H]1SCC[C@]12CC(=O)NC2=O 235410064 344748854 /nfs/dbraw/zinc/74/88/54/344748854.db2.gz KZZVOYCFPAHAKI-XNCJUZBTSA-N 0 0 185.248 0.545 10 0 ACAERN Cc1noc(N[C@H](C)CC(N)=O)n1 235411984 344748917 /nfs/dbraw/zinc/74/89/17/344748917.db2.gz JSHVWAJBPVLWHX-SCSAIBSYSA-N 0 0 184.199 0.054 10 0 ACAERN C[C@@H]1SCC[C@]12COC(=O)N2 235411517 344749041 /nfs/dbraw/zinc/74/90/41/344749041.db2.gz RPHWUHNAZWETIH-FSPLSTOPSA-N 0 0 173.237 0.990 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)NC(N)=S 235435239 344749396 /nfs/dbraw/zinc/74/93/96/344749396.db2.gz RGPSDAAGOFQTDQ-CAHLUQPWSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)NC=O 235436420 344749391 /nfs/dbraw/zinc/74/93/91/344749391.db2.gz LTGOVBMXLCDCMG-NKWVEPMBSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@@H]1C[C@H](Nc2n[nH]c(N)n2)CCO1 235423834 344749407 /nfs/dbraw/zinc/74/94/07/344749407.db2.gz YARMLVOQMCMIJL-PHDIDXHHSA-N 0 0 197.242 0.366 10 0 ACAERN C[C@@H]1C[C@H](N2CCNC2=O)CCO1 235422884 344749428 /nfs/dbraw/zinc/74/94/28/344749428.db2.gz PHNSFDWTWFCAGA-HTQZYQBOSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@]1(C(=O)[O-])CC[N@@H+](C2CC2)C1 235429998 344749533 /nfs/dbraw/zinc/74/95/33/344749533.db2.gz MZYODJOIVLIRAF-SECBINFHSA-N 0 0 169.224 0.945 10 0 ACAERN C[C@@]1(c2cncc(F)c2)CC(=O)N1 235431801 344749589 /nfs/dbraw/zinc/74/95/89/344749589.db2.gz ZSSDHGKQVHTUNU-VIFPVBQESA-N 0 0 180.182 0.956 10 0 ACAERN C[C@H]1C(=O)N(c2ncc[nH]2)C(=O)[C@@H]1C 235445506 344749926 /nfs/dbraw/zinc/74/99/26/344749926.db2.gz VJISQEMHADEJQW-PHDIDXHHSA-N 0 0 193.206 0.555 10 0 ACAERN C[C@@]1(n2cc[nH]c2=O)CCCOC1 235437980 344749975 /nfs/dbraw/zinc/74/99/75/344749975.db2.gz GALUNHLTDPNSQB-SECBINFHSA-N 0 0 182.223 0.702 10 0 ACAERN C[C@H](CO)CNc1ccc(N)c(N)c1 235462447 344750426 /nfs/dbraw/zinc/75/04/26/344750426.db2.gz UHRFEACHBCYWDT-ZETCQYMHSA-N 0 0 195.266 0.891 10 0 ACAERN Cc1noc(N[C@H](C)CO)n1 235461953 344750644 /nfs/dbraw/zinc/75/06/44/344750644.db2.gz PVFMTOSBPQJAEC-SCSAIBSYSA-N 0 0 157.173 0.171 10 0 ACAERN C[C@H](CO)Nc1ccc(N)c(N)c1 235461296 344750803 /nfs/dbraw/zinc/75/08/03/344750803.db2.gz FAXNMRXWNFYSCL-ZCFIWIBFSA-N 0 0 181.239 0.644 10 0 ACAERN C[C@H](CNC=O)c1nccs1 235480945 344751021 /nfs/dbraw/zinc/75/10/21/344751021.db2.gz KLLHCOCXGATCPV-ZCFIWIBFSA-N 0 0 170.237 0.993 10 0 ACAERN C[C@H](CO)C[C@H]1COCC[C@@H]1O 235482124 344751572 /nfs/dbraw/zinc/75/15/72/344751572.db2.gz WASDUYAVOXKHKO-CIUDSAMLSA-N 0 0 174.240 0.402 10 0 ACAERN C[C@H](CO)C[C@H]1COCCC1=O 235482107 344751671 /nfs/dbraw/zinc/75/16/71/344751671.db2.gz UEZNFOKAIHGZST-YUMQZZPRSA-N 0 0 172.224 0.611 10 0 ACAERN C[C@H](CO)C[C@@H]1COCCC1=O 235481584 344751673 /nfs/dbraw/zinc/75/16/73/344751673.db2.gz UEZNFOKAIHGZST-JGVFFNPUSA-N 0 0 172.224 0.611 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)n1cc[nH]c1=O 235484317 344751678 /nfs/dbraw/zinc/75/16/78/344751678.db2.gz UNAMZEHXOPLIIT-IONNQARKSA-N 0 0 182.223 0.700 10 0 ACAERN C[C@H](CO)C[C@@H]1COCC[C@@H]1O 235481594 344751729 /nfs/dbraw/zinc/75/17/29/344751729.db2.gz WASDUYAVOXKHKO-YIZRAAEISA-N 0 0 174.240 0.402 10 0 ACAERN Cc1ncc([C@H](C)NN)s1 235509403 344752003 /nfs/dbraw/zinc/75/20/03/344752003.db2.gz GUFVLYVRJKJAMR-BYPYZUCNSA-N 0 0 157.242 0.976 10 0 ACAERN C[C@H](NN)[C@H]1CC1(C)C 235508317 344752021 /nfs/dbraw/zinc/75/20/21/344752021.db2.gz SIJOWVALYSOVBF-NTSWFWBYSA-N 0 0 128.219 0.884 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cncs1 235510445 344752039 /nfs/dbraw/zinc/75/20/39/344752039.db2.gz JGLCUGGMHJTWHS-YFKPBYRVSA-N 0 0 198.247 0.850 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cncn1C 235509912 344752123 /nfs/dbraw/zinc/75/21/23/344752123.db2.gz SUOKJYXTKBUMBN-LURJTMIESA-N 0 0 195.222 0.127 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cn(C)cn1 235502374 344752136 /nfs/dbraw/zinc/75/21/36/344752136.db2.gz MMQHGJJMHWUWLO-LURJTMIESA-N 0 0 195.222 0.127 10 0 ACAERN Cc1nccnc1[C@H](C)NN(C)C 235507645 344752148 /nfs/dbraw/zinc/75/21/48/344752148.db2.gz ZSIOTKQBTVWNEJ-QMMMGPOBSA-N 0 0 180.255 0.912 10 0 ACAERN Cc1cc([C@H](C)NN)ccn1 235509298 344752214 /nfs/dbraw/zinc/75/22/14/344752214.db2.gz KSYRBUHDRQJQIV-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN C[C@H](NN)[C@@H]1CC1(C)C 235508075 344752281 /nfs/dbraw/zinc/75/22/81/344752281.db2.gz SIJOWVALYSOVBF-WDSKDSINSA-N 0 0 128.219 0.884 10 0 ACAERN C[C@H](NC(N)=S)C1CCOCC1 235511086 344752284 /nfs/dbraw/zinc/75/22/84/344752284.db2.gz VZUAGYRAUYIRTG-LURJTMIESA-N 0 0 188.296 0.635 10 0 ACAERN C[C@H](O)[C@H](C)Sc1ncc(N)cn1 235530161 344752526 /nfs/dbraw/zinc/75/25/26/344752526.db2.gz VSJLFJOSBHBXRS-WDSKDSINSA-N 0 0 199.279 0.920 10 0 ACAERN C[C@H](NC=O)C1CCOCC1 235524431 344752600 /nfs/dbraw/zinc/75/26/00/344752600.db2.gz WEEKOOURERVQLC-ZETCQYMHSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1c(N)nsc1NC[C@H](C)O 235525647 344752616 /nfs/dbraw/zinc/75/26/16/344752616.db2.gz IVRPISFDYICVAI-BYPYZUCNSA-N 0 0 187.268 0.826 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C(F)F 235524162 344752638 /nfs/dbraw/zinc/75/26/38/344752638.db2.gz SCTAQSRUIUOXIH-VKHMYHEASA-N 0 0 165.139 0.345 10 0 ACAERN C[C@H](O)CS[C@H](C)[C@H](C)O 235532639 344752648 /nfs/dbraw/zinc/75/26/48/344752648.db2.gz QSHNPSIYHBOWFN-LYFYHCNISA-N 0 0 164.270 0.870 10 0 ACAERN C[C@H](O)C1CC[NH+](/C=C/C(=O)[O-])CC1 235528742 344752662 /nfs/dbraw/zinc/75/26/62/344752662.db2.gz XBGKIJJAKBXKEO-IPWDFOCMSA-N 0 0 199.250 0.678 10 0 ACAERN CC(=O)CN1CCC([C@H](C)O)CC1 235525379 344752716 /nfs/dbraw/zinc/75/27/16/344752716.db2.gz FZFZZVWAQCTOBD-VIFPVBQESA-N 0 0 185.267 0.668 10 0 ACAERN C[C@H](O)CS[C@@H](C)[C@H](C)O 235532564 344752770 /nfs/dbraw/zinc/75/27/70/344752770.db2.gz QSHNPSIYHBOWFN-ACZMJKKPSA-N 0 0 164.270 0.870 10 0 ACAERN C[C@H](c1nc(N)n[nH]1)n1cccn1 235535087 344752934 /nfs/dbraw/zinc/75/29/34/344752934.db2.gz LMDMQGUWLDHNBJ-RXMQYKEDSA-N 0 0 178.199 0.193 10 0 ACAERN C[C@H](C1N=NC(=S)N1)n1cncn1 235535450 344752981 /nfs/dbraw/zinc/75/29/81/344752981.db2.gz QCKDNIROIDSSLP-SCSAIBSYSA-N 0 0 196.239 0.294 10 0 ACAERN C[C@H](c1nnc(N)s1)n1cccn1 235535153 344753033 /nfs/dbraw/zinc/75/30/33/344753033.db2.gz MFBRYTUFGMTZHG-RXMQYKEDSA-N 0 0 195.251 0.926 10 0 ACAERN C[C@H](O[C@H]1CC[C@@H]([NH3+])C1)C(=O)[O-] 235538353 344753122 /nfs/dbraw/zinc/75/31/22/344753122.db2.gz DANSZWJCHYZUSE-XVMARJQXSA-N 0 0 173.212 0.356 10 0 ACAERN C[C@H](c1nnc(N)s1)n1cncn1 235535165 344753155 /nfs/dbraw/zinc/75/31/55/344753155.db2.gz ATCLLTNJNVFJGA-SCSAIBSYSA-N 0 0 196.239 0.321 10 0 ACAERN C[C@H](O)[C@H](C)[C@@H]1COCCC1=O 235533290 344753157 /nfs/dbraw/zinc/75/31/57/344753157.db2.gz AUKXYHSEUMOVRQ-FXQIFTODSA-N 0 0 172.224 0.609 10 0 ACAERN C[C@H](C1N=NC(=S)N1)n1cccn1 235535431 344753182 /nfs/dbraw/zinc/75/31/82/344753182.db2.gz QUFAZBSFIMDCQG-RXMQYKEDSA-N 0 0 195.251 0.899 10 0 ACAERN C[C@H](O[C@@H]1CC[C@@H]([NH3+])C1)C(=O)[O-] 235536010 344753216 /nfs/dbraw/zinc/75/32/16/344753216.db2.gz DANSZWJCHYZUSE-RRKCRQDMSA-N 0 0 173.212 0.356 10 0 ACAERN Cc1ccncc1C(=O)[C@H](C)O 235544562 344753330 /nfs/dbraw/zinc/75/33/30/344753330.db2.gz UGTSUMDOGUEQJJ-ZETCQYMHSA-N 0 0 165.192 0.954 10 0 ACAERN C[C@H](O)C(=O)Cc1ccncc1 235542741 344753358 /nfs/dbraw/zinc/75/33/58/344753358.db2.gz OQGQAKXYVKQYIL-ZETCQYMHSA-N 0 0 165.192 0.574 10 0 ACAERN Cc1cnc(N)c(C(=O)[C@H](C)O)c1 235543809 344753361 /nfs/dbraw/zinc/75/33/61/344753361.db2.gz UMGHOLMZENGCAJ-LURJTMIESA-N 0 0 180.207 0.536 10 0 ACAERN C[C@H](O)C(=O)c1cncnc1 235544604 344753370 /nfs/dbraw/zinc/75/33/70/344753370.db2.gz HTEXGVCUMRKUHN-YFKPBYRVSA-N 0 0 152.153 0.040 10 0 ACAERN C[C@H](O)C(=O)c1ccncc1F 235544456 344753372 /nfs/dbraw/zinc/75/33/72/344753372.db2.gz GAXLYNRTXNMPPJ-YFKPBYRVSA-N 0 0 169.155 0.784 10 0 ACAERN C[C@H](O)C(=O)C1CCC1 235540987 344753386 /nfs/dbraw/zinc/75/33/86/344753386.db2.gz FSSCOYXPYSHBDD-YFKPBYRVSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@H](O)C(=O)c1cnccn1 235544597 344753391 /nfs/dbraw/zinc/75/33/91/344753391.db2.gz JXDGTMHMQAMKGS-YFKPBYRVSA-N 0 0 152.153 0.040 10 0 ACAERN C[C@H](O)C(=O)Cc1nccs1 235542952 344753428 /nfs/dbraw/zinc/75/34/28/344753428.db2.gz ANUQPBHWWSDSPF-YFKPBYRVSA-N 0 0 171.221 0.636 10 0 ACAERN C[C@H](O)C(=O)Cc1cccnc1N 235542649 344753480 /nfs/dbraw/zinc/75/34/80/344753480.db2.gz XNRCSEHIUMOXMF-LURJTMIESA-N 0 0 180.207 0.156 10 0 ACAERN C[C@H](O)C(=O)c1cncc(F)c1 235544541 344753500 /nfs/dbraw/zinc/75/35/00/344753500.db2.gz AICQYCTWGXTIEZ-YFKPBYRVSA-N 0 0 169.155 0.784 10 0 ACAERN Cc1cncc(C(=O)[C@H](C)O)c1 235544530 344753523 /nfs/dbraw/zinc/75/35/23/344753523.db2.gz ZYUPQEXOBVQXGO-ZETCQYMHSA-N 0 0 165.192 0.954 10 0 ACAERN C[C@H](O)C(=O)Cc1ccoc1 235542765 344753525 /nfs/dbraw/zinc/75/35/25/344753525.db2.gz MJASQMQVOLJYJM-LURJTMIESA-N 0 0 154.165 0.772 10 0 ACAERN C[C@H](O)C(=O)Cc1cncs1 235542837 344753568 /nfs/dbraw/zinc/75/35/68/344753568.db2.gz SJTPTBNQADAMAH-YFKPBYRVSA-N 0 0 171.221 0.636 10 0 ACAERN C[C@H](O)C(=O)c1cccnc1N 235544430 344753575 /nfs/dbraw/zinc/75/35/75/344753575.db2.gz UAHZVEYPIRYNPN-YFKPBYRVSA-N 0 0 166.180 0.227 10 0 ACAERN Cc1ccnc(N)c1C(=O)[C@H](C)O 235543694 344753611 /nfs/dbraw/zinc/75/36/11/344753611.db2.gz FMVAMUGEICFDNH-LURJTMIESA-N 0 0 180.207 0.536 10 0 ACAERN C[C@H](O)C(=O)Cc1cccnc1 235542633 344753670 /nfs/dbraw/zinc/75/36/70/344753670.db2.gz WBUMVKWCFWFJSC-ZETCQYMHSA-N 0 0 165.192 0.574 10 0 ACAERN C[C@H](O)C(=O)CC1CC1 235541071 344753695 /nfs/dbraw/zinc/75/36/95/344753695.db2.gz ICWUTEDGWGDLCN-YFKPBYRVSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@H](O)C(=O)c1c(Cl)cnn1C 235543708 344753700 /nfs/dbraw/zinc/75/37/00/344753700.db2.gz YXFALUHVNQQPEV-BYPYZUCNSA-N 0 0 188.614 0.637 10 0 ACAERN C[C@H](O)C(=O)Cc1ccco1 235542663 344753719 /nfs/dbraw/zinc/75/37/19/344753719.db2.gz QSNBMMBPHFUIQJ-LURJTMIESA-N 0 0 154.165 0.772 10 0 ACAERN Cc1cnnc(N[C@@H](C)C(N)=O)c1 235545072 344754086 /nfs/dbraw/zinc/75/40/86/344754086.db2.gz CQSTVDNNCMZVAE-LURJTMIESA-N 0 0 180.211 0.071 10 0 ACAERN C[C@H](O)C[S@@](=O)c1ccc(N)cc1 235554046 344754288 /nfs/dbraw/zinc/75/42/88/344754288.db2.gz BASNXKSZISLEMI-WPPNPWJKSA-N 0 0 199.275 0.757 10 0 ACAERN C[C@H]1CCC[NH2+][C@@H]1c1n[nH]c(=O)[n-]1 235552050 344754355 /nfs/dbraw/zinc/75/43/55/344754355.db2.gz YCLIKTMGMNUOGN-WDSKDSINSA-N 0 0 182.227 0.159 10 0 ACAERN Cc1cnnc(NCC[C@H](C)O)c1 235553003 344754399 /nfs/dbraw/zinc/75/43/99/344754399.db2.gz RFTAXDMHXVSHIP-QMMMGPOBSA-N 0 0 181.239 0.968 10 0 ACAERN C[C@H]1CCCN[C@@H]1c1nc(N)no1 235552496 344754420 /nfs/dbraw/zinc/75/44/20/344754420.db2.gz FSPRHXHTGWMKAV-WDSKDSINSA-N 0 0 182.227 0.712 10 0 ACAERN C[C@H](O)[C@H](O)CC1CCC1 235554700 344754496 /nfs/dbraw/zinc/75/44/96/344754496.db2.gz RRFZYMPQMXSXBT-POYBYMJQSA-N 0 0 144.214 0.918 10 0 ACAERN C[C@H](O)[C@H](O)C1=CCCCO1 235554555 344754575 /nfs/dbraw/zinc/75/45/75/344754575.db2.gz VYZUVJBYBPVQRV-XPUUQOCRSA-N 0 0 158.197 0.422 10 0 ACAERN C[C@H](O)C[C@H]1COCC[C@@H]1O 235553006 344754619 /nfs/dbraw/zinc/75/46/19/344754619.db2.gz DMCHJCNYHYHTOV-FXQIFTODSA-N 0 0 160.213 0.155 10 0 ACAERN C[C@H](O)C[S@](=O)c1ccc(N)cc1 235554662 344754622 /nfs/dbraw/zinc/75/46/22/344754622.db2.gz BASNXKSZISLEMI-CPFSXVBKSA-N 0 0 199.275 0.757 10 0 ACAERN Cc1cnnc(N(C)C[C@H](C)O)c1 235551237 344754653 /nfs/dbraw/zinc/75/46/53/344754653.db2.gz ZFIOHHOKMYTELE-QMMMGPOBSA-N 0 0 181.239 0.602 10 0 ACAERN C[C@H](O)[C@H](O)c1cccnc1N 235558894 344754809 /nfs/dbraw/zinc/75/48/09/344754809.db2.gz BNLAVMMRGPNTQE-FSPLSTOPSA-N 0 0 168.196 0.078 10 0 ACAERN C[C@H](O)[C@H](O)[C@@H]1CCc2cccnc21 235557802 344754846 /nfs/dbraw/zinc/75/48/46/344754846.db2.gz XRPZPJPJRQRFHO-NMLBEHRDSA-N 0 0 193.246 0.853 10 0 ACAERN C[C@H](O)[C@H](O)Cc1cccnc1 235556963 344754872 /nfs/dbraw/zinc/75/48/72/344754872.db2.gz HEVIMQQBKLEUHN-IONNQARKSA-N 0 0 167.208 0.366 10 0 ACAERN C[C@H](O)[C@H](O)c1ccncc1F 235558942 344754884 /nfs/dbraw/zinc/75/48/84/344754884.db2.gz KEOHATOAAIXVCH-XNCJUZBTSA-N 0 0 171.171 0.635 10 0 ACAERN C[C@H](O)CNc1cc(N)ns1 235556049 344754946 /nfs/dbraw/zinc/75/49/46/344754946.db2.gz LSNUPIVUBXEFLX-BYPYZUCNSA-N 0 0 173.241 0.518 10 0 ACAERN Cc1cnnc(NC[C@H](C)O)c1 235555470 344755083 /nfs/dbraw/zinc/75/50/83/344755083.db2.gz DYMMUERSBXTMGC-ZETCQYMHSA-N 0 0 167.212 0.578 10 0 ACAERN Cc1cnc(N)c([C@@H](O)[C@H](C)O)c1 235558241 344755097 /nfs/dbraw/zinc/75/50/97/344755097.db2.gz VAURIEZEIDETMZ-XPUUQOCRSA-N 0 0 182.223 0.386 10 0 ACAERN C[C@H]1CC(C)(C)C[C@@]1(O)C(N)=O 235561927 344755242 /nfs/dbraw/zinc/75/52/42/344755242.db2.gz HLPDOCQGIDVGKU-RCOVLWMOSA-N 0 0 171.240 0.659 10 0 ACAERN C[C@H](O)C[C@@H]1COCC[C@@H]1O 235564555 344755253 /nfs/dbraw/zinc/75/52/53/344755253.db2.gz DMCHJCNYHYHTOV-RNJXMRFFSA-N 0 0 160.213 0.155 10 0 ACAERN C[C@H](O)Cn1cnc(C=O)c1 235562295 344755268 /nfs/dbraw/zinc/75/52/68/344755268.db2.gz RGSBPGUMUDJRQN-LURJTMIESA-N 0 0 154.169 0.076 10 0 ACAERN C[C@H](O)CC[C@H]1COCCC1=O 235565002 344755332 /nfs/dbraw/zinc/75/53/32/344755332.db2.gz UQWZZVZDFUMEMM-YUMQZZPRSA-N 0 0 172.224 0.753 10 0 ACAERN C[C@H](O)CC[C@@H]1COCCC1=O 235564220 344755387 /nfs/dbraw/zinc/75/53/87/344755387.db2.gz UQWZZVZDFUMEMM-JGVFFNPUSA-N 0 0 172.224 0.753 10 0 ACAERN Cc1noc(NC(C)(C)[C@H](C)O)n1 235565799 344755460 /nfs/dbraw/zinc/75/54/60/344755460.db2.gz LXTOJICARYHLTJ-YFKPBYRVSA-N 0 0 185.227 0.949 10 0 ACAERN C[C@H](Nc1nnc(N)o1)C1CC1 235572826 344756395 /nfs/dbraw/zinc/75/63/95/344756395.db2.gz MFJDYEAZUOQNCT-BYPYZUCNSA-N 0 0 168.200 0.862 10 0 ACAERN C[C@H](O)[C@@H](C)[C@@H]1COCCC1=O 235574492 344756436 /nfs/dbraw/zinc/75/64/36/344756436.db2.gz AUKXYHSEUMOVRQ-CSMHCCOUSA-N 0 0 172.224 0.609 10 0 ACAERN C[C@H]1CCNc2nnnn21 235570292 344756457 /nfs/dbraw/zinc/75/64/57/344756457.db2.gz VBIVVUIDLGZBQQ-BYPYZUCNSA-N 0 0 139.162 0.050 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1ncc(N)cn1 235570649 344756553 /nfs/dbraw/zinc/75/65/53/344756553.db2.gz VSJLFJOSBHBXRS-NTSWFWBYSA-N 0 0 199.279 0.920 10 0 ACAERN C[C@H](c1nc(O)c[nH]1)S(C)(=O)=O 235577543 344756842 /nfs/dbraw/zinc/75/68/42/344756842.db2.gz BVNWLOLLVOJWCE-SCSAIBSYSA-N 0 0 190.224 0.221 10 0 ACAERN C[C@H]1COCCN1C(=O)C(C)(C)O 235578288 344757013 /nfs/dbraw/zinc/75/70/13/344757013.db2.gz VBXNMNDRBOAKCV-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1c[nH]ccc1=O 235579173 344757017 /nfs/dbraw/zinc/75/70/17/344757017.db2.gz HNKPNGRTRKHXPO-POYBYMJQSA-N 0 0 192.218 0.513 10 0 ACAERN Cc1nc([C@@H](C)n2cncn2)n[nH]1 235577134 344757041 /nfs/dbraw/zinc/75/70/41/344757041.db2.gz UJRSOCSLXQDPKV-RXMQYKEDSA-N 0 0 178.199 0.314 10 0 ACAERN Cc1nc([C@@H](C)n2cccn2)n[nH]1 235577115 344757043 /nfs/dbraw/zinc/75/70/43/344757043.db2.gz BNDYBNBUOJKLTA-ZCFIWIBFSA-N 0 0 177.211 0.919 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nnc(CN)o1 235582152 344757331 /nfs/dbraw/zinc/75/73/31/344757331.db2.gz RWLFHPOKFHYVQD-WHFBIAKZSA-N 0 0 168.200 0.349 10 0 ACAERN C[C@H]1C[C@@H](NC#N)CCO1 235584231 344757337 /nfs/dbraw/zinc/75/73/37/344757337.db2.gz IFEGGWOWOGYTNT-BQBZGAKWSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1CCCN2C(=O)NC(=O)[C@@H]12 235586262 344757598 /nfs/dbraw/zinc/75/75/98/344757598.db2.gz IEWRVRXMHWYFEK-NTSWFWBYSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@H]1CCCN1c1nnc(CN)o1 235583829 344757626 /nfs/dbraw/zinc/75/76/26/344757626.db2.gz OXQWWPAVVNZYRO-LURJTMIESA-N 0 0 182.227 0.517 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nnc(N)o1 235582197 344757635 /nfs/dbraw/zinc/75/76/35/344757635.db2.gz YVVDHQBHXIXDGK-IMJSIDKUSA-N 0 0 154.173 0.472 10 0 ACAERN C[C@H]1OCC[C@@H]1CNC(=O)NC1CC1 235583939 344757637 /nfs/dbraw/zinc/75/76/37/344757637.db2.gz WOXOLIWQYSKIIC-HTQZYQBOSA-N 0 0 198.266 0.873 10 0 ACAERN C[C@H]1C[C@@H](NC(N)=S)CCO1 235591025 344757801 /nfs/dbraw/zinc/75/78/01/344757801.db2.gz BNNFCVKZKDUNRY-WDSKDSINSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@H]1C[C@@H](NC=O)CCO1 235591203 344757793 /nfs/dbraw/zinc/75/77/93/344757793.db2.gz SOFXZPWEHUNEOP-BQBZGAKWSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@H]1C[C@]1(O)c1cc[nH]c(=O)c1 235589427 344757803 /nfs/dbraw/zinc/75/78/03/344757803.db2.gz UFJNMDDTLSBBJW-IMTBSYHQSA-N 0 0 165.192 0.602 10 0 ACAERN Cc1cc(=O)c([C@@]2(O)C[C@@H]2C)c[nH]1 235589095 344757905 /nfs/dbraw/zinc/75/79/05/344757905.db2.gz ZXFAPSGWYFMVBB-QUBYGPBYSA-N 0 0 179.219 0.911 10 0 ACAERN C[C@H]1OCC[C@H]1CN1CCC(=O)C1 235593210 344757951 /nfs/dbraw/zinc/75/79/51/344757951.db2.gz YMASDIJMAHMJSO-BDAKNGLRSA-N 0 0 183.251 0.686 10 0 ACAERN C[C@H]1OCC[C@H]1CN1CCNC1=O 235593585 344757986 /nfs/dbraw/zinc/75/79/86/344757986.db2.gz YYTNQOWQWIEWLO-SFYZADRCSA-N 0 0 184.239 0.437 10 0 ACAERN C[C@H]1OCC[C@@]1(C)NC=O 235594164 344758039 /nfs/dbraw/zinc/75/80/39/344758039.db2.gz LTGOVBMXLCDCMG-RNFRBKRXSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@H]1C[C@]1(O)c1cccc(=O)[nH]1 235589887 344758063 /nfs/dbraw/zinc/75/80/63/344758063.db2.gz YAGAYAVVCCPKJW-IMTBSYHQSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@H]1C[C@]1(O)c1c[nH]ccc1=O 235589124 344758081 /nfs/dbraw/zinc/75/80/81/344758081.db2.gz KBKQXQARFYNLDN-IMTBSYHQSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@H]1OCC[C@H]1NC(=O)C(F)F 235593221 344758107 /nfs/dbraw/zinc/75/81/07/344758107.db2.gz BXHZCYNFLKFYJZ-RFZPGFLSSA-N 0 0 179.166 0.545 10 0 ACAERN C[C@H]1C[C@]1(O)c1ccc(=O)[nH]c1 235589440 344758114 /nfs/dbraw/zinc/75/81/14/344758114.db2.gz JFQGQXHFZDOENG-IMTBSYHQSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@H]1OCC[C@@]1(C)NC(N)=S 235593409 344758123 /nfs/dbraw/zinc/75/81/23/344758123.db2.gz RGPSDAAGOFQTDQ-IYSWYEEDSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@H]1OCC[C@H]1NC(=O)C(C)(C)O 235593166 344758147 /nfs/dbraw/zinc/75/81/47/344758147.db2.gz AHGSRFYTWUKGHN-RNFRBKRXSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H](O)CCC(=O)Nc1ccnn1C 235597648 344758269 /nfs/dbraw/zinc/75/82/69/344758269.db2.gz SBTJNJPMVQTZJI-ZETCQYMHSA-N 0 0 197.238 0.520 10 0 ACAERN C[C@H]1C[C@H]1Nc1nnc(CN)o1 235596406 344758299 /nfs/dbraw/zinc/75/82/99/344758299.db2.gz RWLFHPOKFHYVQD-CRCLSJGQSA-N 0 0 168.200 0.349 10 0 ACAERN C[C@H](O)[C@@H](O)CC1CCC1 235598274 344758389 /nfs/dbraw/zinc/75/83/89/344758389.db2.gz RRFZYMPQMXSXBT-XPUUQOCRSA-N 0 0 144.214 0.918 10 0 ACAERN C[C@H]1C[C@H]1Nc1nnc(N)o1 235596456 344758395 /nfs/dbraw/zinc/75/83/95/344758395.db2.gz YVVDHQBHXIXDGK-IUYQGCFVSA-N 0 0 154.173 0.472 10 0 ACAERN C[C@H]1CC[N@H+](CC(=O)[O-])[C@@H](CN)C1 235595414 344758425 /nfs/dbraw/zinc/75/84/25/344758425.db2.gz FDPMLEAFAGFQLS-JGVFFNPUSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@H]1CCCN[C@H]1c1nc(N)no1 235598007 344758438 /nfs/dbraw/zinc/75/84/38/344758438.db2.gz FSPRHXHTGWMKAV-NTSWFWBYSA-N 0 0 182.227 0.712 10 0 ACAERN C[C@H]1CCC[NH2+][C@H]1c1n[nH]c(=O)[n-]1 235597597 344758485 /nfs/dbraw/zinc/75/84/85/344758485.db2.gz YCLIKTMGMNUOGN-NTSWFWBYSA-N 0 0 182.227 0.159 10 0 ACAERN C[C@H](O)[C@@H](O)C1=CCCCO1 235598115 344758566 /nfs/dbraw/zinc/75/85/66/344758566.db2.gz VYZUVJBYBPVQRV-POYBYMJQSA-N 0 0 158.197 0.422 10 0 ACAERN C[C@H]1OCC[C@H]1CNC(=O)C1CC1 235596865 344758586 /nfs/dbraw/zinc/75/85/86/344758586.db2.gz UEBKFTQTADQMFI-APPZFPTMSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1OCC[C@]1(C)N1CCC(=O)C1 235599301 344758613 /nfs/dbraw/zinc/75/86/13/344758613.db2.gz ZDGSYVKDCVIJMN-SCZZXKLOSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@H]1SCCC12CC(=O)NC(=O)C2 235602590 344758736 /nfs/dbraw/zinc/75/87/36/344758736.db2.gz LNJZPDNNFNAUJN-ZCFIWIBFSA-N 0 0 199.275 0.935 10 0 ACAERN C[C@H]1SCC[C@@H]1[NH2+]CC(=O)[O-] 235602375 344758742 /nfs/dbraw/zinc/75/87/42/344758742.db2.gz UXMPIYWJXANBOH-RITPCOANSA-N 0 0 175.253 0.555 10 0 ACAERN C[C@H]1OCC[C@@H]1CNC(N)=O 235602591 344758749 /nfs/dbraw/zinc/75/87/49/344758749.db2.gz KTECLQNVVRVJLQ-PHDIDXHHSA-N 0 0 158.201 0.080 10 0 ACAERN C[C@H]1N=C(CC(F)(F)F)NC1=O 235603698 344758759 /nfs/dbraw/zinc/75/87/59/344758759.db2.gz WTRQROMOKOIJPG-GSVOUGTGSA-N 0 0 180.129 0.856 10 0 ACAERN C[C@H]1OCC[C@]1(C)N1CCNC1=O 235599787 344758796 /nfs/dbraw/zinc/75/87/96/344758796.db2.gz KSSNXZHFURVENB-APPZFPTMSA-N 0 0 184.239 0.579 10 0 ACAERN Cc1noc(N[C@H]2CCO[C@@H]2C)n1 235600643 344758801 /nfs/dbraw/zinc/75/88/01/344758801.db2.gz BCHYOENEBISJBK-VDTYLAMSSA-N 0 0 183.211 0.967 10 0 ACAERN C[C@H](O)[C@@H](O)Cc1cccnc1 235601594 344758805 /nfs/dbraw/zinc/75/88/05/344758805.db2.gz HEVIMQQBKLEUHN-CBAPKCEASA-N 0 0 167.208 0.366 10 0 ACAERN C[C@H](O)[C@@H](O)c1cccnc1N 235604696 344758892 /nfs/dbraw/zinc/75/88/92/344758892.db2.gz BNLAVMMRGPNTQE-CAHLUQPWSA-N 0 0 168.196 0.078 10 0 ACAERN C[C@H]1SCC/C1=C1\CC(=O)NC1=O 235602349 344758897 /nfs/dbraw/zinc/75/88/97/344758897.db2.gz VYBOYTHGTZZZRP-MPLXJBJVSA-N 0 0 197.259 0.855 10 0 ACAERN C[C@H]1OCC[C@@H]1CNC(N)=S 235602620 344758924 /nfs/dbraw/zinc/75/89/24/344758924.db2.gz OTJLTSNWMXGUDU-PHDIDXHHSA-N 0 0 174.269 0.245 10 0 ACAERN C[C@H]1OCC[C@H]1CNC(=O)NC1CC1 235602238 344758925 /nfs/dbraw/zinc/75/89/25/344758925.db2.gz WOXOLIWQYSKIIC-SFYZADRCSA-N 0 0 198.266 0.873 10 0 ACAERN CC(=O)NC[C@H]1CCO[C@@H]1C 235602458 344758931 /nfs/dbraw/zinc/75/89/31/344758931.db2.gz BWQFSXZPZGVERY-HTRCEHHLSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@H]1OCC[C@@H]1Nc1nnc(N)o1 235602865 344758943 /nfs/dbraw/zinc/75/89/43/344758943.db2.gz SYFGKHQJHRHCQO-UHNVWZDZSA-N 0 0 184.199 0.241 10 0 ACAERN Cc1cnc(N)c([C@H](O)[C@H](C)O)c1 235603618 344758958 /nfs/dbraw/zinc/75/89/58/344758958.db2.gz VAURIEZEIDETMZ-POYBYMJQSA-N 0 0 182.223 0.386 10 0 ACAERN Cc1ccnc(N)c1[C@H](O)[C@H](C)O 235603338 344758973 /nfs/dbraw/zinc/75/89/73/344758973.db2.gz ZIMKGBZWIZVVAS-POYBYMJQSA-N 0 0 182.223 0.386 10 0 ACAERN C[C@H](O)[C@@H](O)[C@@H]1CCc2cccnc21 235602899 344758981 /nfs/dbraw/zinc/75/89/81/344758981.db2.gz XRPZPJPJRQRFHO-JVUFJMBOSA-N 0 0 193.246 0.853 10 0 ACAERN C[C@H](O)[C@@H](O)c1ccncc1F 235604779 344758997 /nfs/dbraw/zinc/75/89/97/344758997.db2.gz KEOHATOAAIXVCH-YLWLKBPMSA-N 0 0 171.171 0.635 10 0 ACAERN C[C@H]1C[C@H](NC#N)CCO1 235603458 344759014 /nfs/dbraw/zinc/75/90/14/344759014.db2.gz IFEGGWOWOGYTNT-NKWVEPMBSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1SCC[C@@H]1NN(C)C 235605643 344759121 /nfs/dbraw/zinc/75/91/21/344759121.db2.gz CXDDLIRGLCXXRW-RQJHMYQMSA-N 0 0 160.286 0.947 10 0 ACAERN C[C@H]1SCC[C@@H]1NO 235605847 344759134 /nfs/dbraw/zinc/75/91/34/344759134.db2.gz GGKXWISKFGMGSE-UHNVWZDZSA-N 0 0 133.216 0.859 10 0 ACAERN C[C@H]1CN(C(=O)C(F)F)CCC1=O 235607607 344759175 /nfs/dbraw/zinc/75/91/75/344759175.db2.gz WRQVRCSPUPPGAC-YFKPBYRVSA-N 0 0 191.177 0.689 10 0 ACAERN C[C@H]1COCCN1c1cc(N)ns1 235604926 344759202 /nfs/dbraw/zinc/75/92/02/344759202.db2.gz MOFKAXAYLCTCDA-LURJTMIESA-N 0 0 199.279 0.950 10 0 ACAERN C[C@H]1NCC(=O)N1C(C)(C)C1CC1 235609018 344759219 /nfs/dbraw/zinc/75/92/19/344759219.db2.gz UAPWCOSMMPYIQK-ZETCQYMHSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1NCC(=O)N1CC1(C)CCC1 235609482 344759226 /nfs/dbraw/zinc/75/92/26/344759226.db2.gz KRRQBQHVDGQKDP-QMMMGPOBSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@H]1NCC(=O)N1CC1(C)CC1 235609459 344759408 /nfs/dbraw/zinc/75/94/08/344759408.db2.gz PBUCOMACZOQYBD-ZETCQYMHSA-N 0 0 168.240 0.564 10 0 ACAERN C[C@H]1OCC[C@@H]1CNC=O 235606025 344759455 /nfs/dbraw/zinc/75/94/55/344759455.db2.gz CKCPNZCWYJPSNH-RNFRBKRXSA-N 0 0 143.186 0.157 10 0 ACAERN C[C@H]1C[C@@]1(O)c1cc[nH]c(=O)c1 235618307 344759590 /nfs/dbraw/zinc/75/95/90/344759590.db2.gz UFJNMDDTLSBBJW-RCOVLWMOSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@H]1C[C@H](NC=O)CCO1 235612216 344759621 /nfs/dbraw/zinc/75/96/21/344759621.db2.gz SOFXZPWEHUNEOP-NKWVEPMBSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1nnc(N)o1 235614963 344759627 /nfs/dbraw/zinc/75/96/27/344759627.db2.gz SYFGKHQJHRHCQO-RFZPGFLSSA-N 0 0 184.199 0.241 10 0 ACAERN Cc1cc(=O)c([C@]2(O)C[C@@H]2C)c[nH]1 235618010 344759633 /nfs/dbraw/zinc/75/96/33/344759633.db2.gz ZXFAPSGWYFMVBB-WKEGUHRASA-N 0 0 179.219 0.911 10 0 ACAERN C[C@@H]1N[C@H](C)N(CC2(C)CC2)C1=O 235610907 344759645 /nfs/dbraw/zinc/75/96/45/344759645.db2.gz MTXJCROCRJISLD-YUMQZZPRSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C(C)(C)O 235614267 344759650 /nfs/dbraw/zinc/75/96/50/344759650.db2.gz GQYOKUSSFZGPCQ-WDSKDSINSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@H]1C[C@@]1(O)c1c[nH]ccc1=O 235618043 344759652 /nfs/dbraw/zinc/75/96/52/344759652.db2.gz KBKQXQARFYNLDN-RCOVLWMOSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@H]1C[C@@]1(O)c1ccc(=O)[nH]c1 235618341 344759697 /nfs/dbraw/zinc/75/96/97/344759697.db2.gz JFQGQXHFZDOENG-RCOVLWMOSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C(F)F 235614345 344759699 /nfs/dbraw/zinc/75/96/99/344759699.db2.gz WGKVHFXJXRPXHQ-IMJSIDKUSA-N 0 0 149.140 0.776 10 0 ACAERN C[C@H]1CN(C)CCC[N@@H+]1CC(=O)[O-] 235613923 344759706 /nfs/dbraw/zinc/75/97/06/344759706.db2.gz DOLQVMIBCNMFRG-QMMMGPOBSA-N 0 0 186.255 0.097 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@H]1CC1(C)C 235610188 344759727 /nfs/dbraw/zinc/75/97/27/344759727.db2.gz VXWJMXDPOQNDIR-JGVFFNPUSA-N 0 0 182.267 0.810 10 0 ACAERN Cc1noc(N[C@@H]2CCO[C@@H]2C)n1 235612850 344759730 /nfs/dbraw/zinc/75/97/30/344759730.db2.gz BCHYOENEBISJBK-IYSWYEEDSA-N 0 0 183.211 0.967 10 0 ACAERN C[C@H]1C[C@@]1(O)c1cccc(=O)[nH]1 235618831 344759761 /nfs/dbraw/zinc/75/97/61/344759761.db2.gz YAGAYAVVCCPKJW-RCOVLWMOSA-N 0 0 165.192 0.602 10 0 ACAERN C[C@H]1NCC(=O)N1C[C@@H]1CC1(C)C 235610006 344759776 /nfs/dbraw/zinc/75/97/76/344759776.db2.gz VXWJMXDPOQNDIR-YUMQZZPRSA-N 0 0 182.267 0.810 10 0 ACAERN C[C@H]1N[C@H](C)C(=O)N1CC1(C)CC1 235611943 344759779 /nfs/dbraw/zinc/75/97/79/344759779.db2.gz MTXJCROCRJISLD-SFYZADRCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1C[C@H](NC(N)=S)CCO1 235611954 344759821 /nfs/dbraw/zinc/75/98/21/344759821.db2.gz BNNFCVKZKDUNRY-NTSWFWBYSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@H]1C[C@@H]1CNc1nnc(N)o1 235610554 344759823 /nfs/dbraw/zinc/75/98/23/344759823.db2.gz SDBXFTUUXYTOFQ-CRCLSJGQSA-N 0 0 168.200 0.720 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1c[nH]ccc1=O 235617097 344759827 /nfs/dbraw/zinc/75/98/27/344759827.db2.gz HNKPNGRTRKHXPO-XPUUQOCRSA-N 0 0 192.218 0.513 10 0 ACAERN C[C@H]1OCC[C@H]1CNC(N)=O 235625679 344759993 /nfs/dbraw/zinc/75/99/93/344759993.db2.gz KTECLQNVVRVJLQ-RITPCOANSA-N 0 0 158.201 0.080 10 0 ACAERN C[C@H]1OCC[C@H]1CNC(N)=S 235625716 344760000 /nfs/dbraw/zinc/76/00/00/344760000.db2.gz OTJLTSNWMXGUDU-RITPCOANSA-N 0 0 174.269 0.245 10 0 ACAERN C[C@H]1CC[N@H+](C2CC2)[C@@H]1C(=O)[O-] 235623513 344760010 /nfs/dbraw/zinc/76/00/10/344760010.db2.gz DMEBCIRUGCUKMJ-XPUUQOCRSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@H]1SCC[C@]1(C(=O)[O-])[NH+](C)C 235627318 344760063 /nfs/dbraw/zinc/76/00/63/344760063.db2.gz ISMMBLNHJAMOHN-SVRRBLITSA-N 0 0 189.280 0.897 10 0 ACAERN C[C@H]1C[C@H]1CNc1nnc(N)o1 235623850 344760081 /nfs/dbraw/zinc/76/00/81/344760081.db2.gz SDBXFTUUXYTOFQ-WHFBIAKZSA-N 0 0 168.200 0.720 10 0 ACAERN CC(=O)NC[C@@H]1CCO[C@@H]1C 235625630 344760137 /nfs/dbraw/zinc/76/01/37/344760137.db2.gz BWQFSXZPZGVERY-SVRRBLITSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@H]1OCC[C@@H]1CNC#N 235626206 344760182 /nfs/dbraw/zinc/76/01/82/344760182.db2.gz HJJSWVZWOXXBCQ-RNFRBKRXSA-N 0 0 140.186 0.482 10 0 ACAERN C[C@H]1OCC[C@@H]1CN1CCC(=O)C1 235621713 344760201 /nfs/dbraw/zinc/76/02/01/344760201.db2.gz YMASDIJMAHMJSO-RKDXNWHRSA-N 0 0 183.251 0.686 10 0 ACAERN C[C@H]1OCC[C@@H]1CN1CCNC1=O 235622545 344760224 /nfs/dbraw/zinc/76/02/24/344760224.db2.gz YYTNQOWQWIEWLO-HTQZYQBOSA-N 0 0 184.239 0.437 10 0 ACAERN C[C@H]1OCC[C@H]1CNC=O 235627684 344760482 /nfs/dbraw/zinc/76/04/82/344760482.db2.gz CKCPNZCWYJPSNH-RQJHMYQMSA-N 0 0 143.186 0.157 10 0 ACAERN C[C@H]1CCN(c2nnc(CN)o2)C1 235637306 344760522 /nfs/dbraw/zinc/76/05/22/344760522.db2.gz STMGQANOEYILFO-LURJTMIESA-N 0 0 182.227 0.375 10 0 ACAERN C[C@H]1OCC[C@]1(C)NC(N)=S 235636533 344760536 /nfs/dbraw/zinc/76/05/36/344760536.db2.gz RGPSDAAGOFQTDQ-VDTYLAMSSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C(F)F 235628036 344760579 /nfs/dbraw/zinc/76/05/79/344760579.db2.gz WGKVHFXJXRPXHQ-IUYQGCFVSA-N 0 0 149.140 0.776 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C(C)(C)O 235627947 344760677 /nfs/dbraw/zinc/76/06/77/344760677.db2.gz GQYOKUSSFZGPCQ-NTSWFWBYSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@H]1OCC[C@@H]1CNC(=O)C1CC1 235627891 344760727 /nfs/dbraw/zinc/76/07/27/344760727.db2.gz UEBKFTQTADQMFI-VXNVDRBHSA-N 0 0 183.251 0.938 10 0 ACAERN CC(=O)[C@H](C)N1CCN(C)C[C@@H]1C 235633402 344760745 /nfs/dbraw/zinc/76/07/45/344760745.db2.gz VPTRLKVLUFDVRV-IUCAKERBSA-N 0 0 184.283 0.600 10 0 ACAERN C[C@H]1CCN(c2nnc(N)o2)C1 235637672 344760779 /nfs/dbraw/zinc/76/07/79/344760779.db2.gz AHRUSCLBLMMHTF-YFKPBYRVSA-N 0 0 168.200 0.498 10 0 ACAERN C[C@H]1SCC[C@@]12OC(N)=NC2=O 235644168 344760926 /nfs/dbraw/zinc/76/09/26/344760926.db2.gz OUGLUOWJIZWNAL-CLZZGJSISA-N 0 0 186.236 0.122 10 0 ACAERN C[C@H]1C[N@@H+](C2CC2)C[C@@H]1C(=O)[O-] 235639177 344760951 /nfs/dbraw/zinc/76/09/51/344760951.db2.gz VDBRIAXRYNLWRB-XPUUQOCRSA-N 0 0 169.224 0.801 10 0 ACAERN C[C@H]1SCC[C@@]1(O)c1cnnn1C 235641460 344761027 /nfs/dbraw/zinc/76/10/27/344761027.db2.gz FJDUGAYZXIURSU-SVRRBLITSA-N 0 0 199.279 0.528 10 0 ACAERN C[C@H]1SCC[C@@]12COC(=O)N2 235643612 344761198 /nfs/dbraw/zinc/76/11/98/344761198.db2.gz RPHWUHNAZWETIH-IYSWYEEDSA-N 0 0 173.237 0.990 10 0 ACAERN C[C@H]1OCC[C@]1(C)NC=O 235637774 344761263 /nfs/dbraw/zinc/76/12/63/344761263.db2.gz LTGOVBMXLCDCMG-RQJHMYQMSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@H]1SCC[C@@]12NC(=O)N=C2N 235643946 344761377 /nfs/dbraw/zinc/76/13/77/344761377.db2.gz ZDKFYDIIPVXOGS-CLZZGJSISA-N 0 0 185.252 0.331 10 0 ACAERN CC(=O)[C@@H](C)N1CCN(C)C[C@@H]1C 235650030 344761568 /nfs/dbraw/zinc/76/15/68/344761568.db2.gz VPTRLKVLUFDVRV-DTWKUNHWSA-N 0 0 184.283 0.600 10 0 ACAERN C[C@H]1C[C@@H](C)N(c2nnc(N)o2)C1 235655759 344761577 /nfs/dbraw/zinc/76/15/77/344761577.db2.gz WVHBJBUANXGAQS-NTSWFWBYSA-N 0 0 182.227 0.887 10 0 ACAERN C[C@H]1C[C@@H](N2CCNC2=O)CCO1 235657993 344761580 /nfs/dbraw/zinc/76/15/80/344761580.db2.gz PHNSFDWTWFCAGA-YUMQZZPRSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@H]1CCCN(c2nnc(N)o2)C1 235655671 344761654 /nfs/dbraw/zinc/76/16/54/344761654.db2.gz KOILFYBVTHKVQD-LURJTMIESA-N 0 0 182.227 0.888 10 0 ACAERN C[C@H]1SCC[C@H]1NN(C)C 235652323 344761762 /nfs/dbraw/zinc/76/17/62/344761762.db2.gz CXDDLIRGLCXXRW-RNFRBKRXSA-N 0 0 160.286 0.947 10 0 ACAERN C[C@H]1CCCN(c2nnc(CN)o2)C1 235655441 344761842 /nfs/dbraw/zinc/76/18/42/344761842.db2.gz YKPGITMXPNSRQD-ZETCQYMHSA-N 0 0 196.254 0.765 10 0 ACAERN C[C@H]1OCC[C@@]1(C)n1cc[nH]c1=O 235656916 344761867 /nfs/dbraw/zinc/76/18/67/344761867.db2.gz UNAMZEHXOPLIIT-VXNVDRBHSA-N 0 0 182.223 0.700 10 0 ACAERN C[C@H]1C[N@H+](C)CCN1/C=C/C(=O)[O-] 235653122 344761871 /nfs/dbraw/zinc/76/18/71/344761871.db2.gz SSMDTCBUZSYGMY-RTMURIBGSA-N 0 0 184.239 0.221 10 0 ACAERN C[C@H]1C[C@H](n2cc[nH]c2=O)CCO1 235667303 344762412 /nfs/dbraw/zinc/76/24/12/344762412.db2.gz ZMGRJSYIZMNZEI-JGVFFNPUSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@H]1OCC[C@@H]1Cn1cc[nH]c1=O 235682887 344762655 /nfs/dbraw/zinc/76/26/55/344762655.db2.gz RHAOGDHFZMESLC-HTQZYQBOSA-N 0 0 182.223 0.601 10 0 ACAERN C[C@H]1N=C([C@H]2CCCS2)NC1=O 235674742 344762673 /nfs/dbraw/zinc/76/26/73/344762673.db2.gz GHKSYFJJABSMQS-PHDIDXHHSA-N 0 0 184.264 0.799 10 0 ACAERN C[C@H]1CN(c2nnc(N)o2)C[C@@H]1C 235681627 344762792 /nfs/dbraw/zinc/76/27/92/344762792.db2.gz ACYFRBDUFSRCPC-WDSKDSINSA-N 0 0 182.227 0.744 10 0 ACAERN C[C@H]1SCC[C@]12CC(=O)NC2=O 235682222 344762840 /nfs/dbraw/zinc/76/28/40/344762840.db2.gz KZZVOYCFPAHAKI-XRGYYRRGSA-N 0 0 185.248 0.545 10 0 ACAERN C[C@H]1N=C([C@@H]2CCCOC2)NC1=O 235674375 344762846 /nfs/dbraw/zinc/76/28/46/344762846.db2.gz GLBXMOQSGSKQBK-RNFRBKRXSA-N 0 0 182.223 0.330 10 0 ACAERN C[C@H]1SCC[C@]1(O)c1cnnn1C 235679571 344762851 /nfs/dbraw/zinc/76/28/51/344762851.db2.gz FJDUGAYZXIURSU-HTRCEHHLSA-N 0 0 199.279 0.528 10 0 ACAERN C[C@H]1CN(c2nnc(N)o2)C[C@H](C)O1 235681641 344762864 /nfs/dbraw/zinc/76/28/64/344762864.db2.gz OAFVKZQVCAISOT-WDSKDSINSA-N 0 0 198.226 0.265 10 0 ACAERN C[C@H]1N=C(C2CCOCC2)NC1=O 235672803 344762866 /nfs/dbraw/zinc/76/28/66/344762866.db2.gz FPJVAIMCHBRRAQ-ZCFIWIBFSA-N 0 0 182.223 0.330 10 0 ACAERN C[C@H]1N=C([C@H]2CCCOC2)NC1=O 235674719 344762875 /nfs/dbraw/zinc/76/28/75/344762875.db2.gz GLBXMOQSGSKQBK-RQJHMYQMSA-N 0 0 182.223 0.330 10 0 ACAERN C[C@H]1N=C(c2cncs2)NC1=O 235676155 344762878 /nfs/dbraw/zinc/76/28/78/344762878.db2.gz ISJGBHGCMFUGLW-SCSAIBSYSA-N 0 0 181.220 0.408 10 0 ACAERN C[C@H]1N=C([C@@H]2CCCS2)NC1=O 235674394 344762907 /nfs/dbraw/zinc/76/29/07/344762907.db2.gz GHKSYFJJABSMQS-RITPCOANSA-N 0 0 184.264 0.799 10 0 ACAERN C[C@@H]1CN(c2nnc(N)o2)C[C@@H]1C 235681672 344762908 /nfs/dbraw/zinc/76/29/08/344762908.db2.gz ACYFRBDUFSRCPC-OLQVQODUSA-N 0 0 182.227 0.744 10 0 ACAERN CC(=O)C[S@](=O)[C@H]1CCO[C@@H]1C 235681233 344762910 /nfs/dbraw/zinc/76/29/10/344762910.db2.gz HRBPARLEPNHPQN-LWINAJNOSA-N 0 0 190.264 0.502 10 0 ACAERN C[C@H]1CN(c2nnc(N)o2)C[C@@H](C)O1 235681576 344762949 /nfs/dbraw/zinc/76/29/49/344762949.db2.gz OAFVKZQVCAISOT-OLQVQODUSA-N 0 0 198.226 0.265 10 0 ACAERN C[C@H]1SCC[C@]12COC(=O)N2 235682968 344762952 /nfs/dbraw/zinc/76/29/52/344762952.db2.gz RPHWUHNAZWETIH-VDTYLAMSSA-N 0 0 173.237 0.990 10 0 ACAERN C[C@H]1C[C@@H](Nc2n[nH]c(N)n2)CCO1 235679282 344762955 /nfs/dbraw/zinc/76/29/55/344762955.db2.gz YARMLVOQMCMIJL-WDSKDSINSA-N 0 0 197.242 0.366 10 0 ACAERN C[C@H]1SCC[C@]12NC(=O)N=C2N 235683301 344763127 /nfs/dbraw/zinc/76/31/27/344763127.db2.gz ZDKFYDIIPVXOGS-FBCQKBJTSA-N 0 0 185.252 0.331 10 0 ACAERN C[C@H]1OCC[C@H]1Cn1cc[nH]c1=O 235690013 344763140 /nfs/dbraw/zinc/76/31/40/344763140.db2.gz RHAOGDHFZMESLC-SFYZADRCSA-N 0 0 182.223 0.601 10 0 ACAERN C[C@H]1SCC[C@]12OC(N)=NC2=O 235683441 344763191 /nfs/dbraw/zinc/76/31/91/344763191.db2.gz OUGLUOWJIZWNAL-FBCQKBJTSA-N 0 0 186.236 0.122 10 0 ACAERN C[C@H]1OCC[C@]1(C)n1cc[nH]c1=O 235691205 344763214 /nfs/dbraw/zinc/76/32/14/344763214.db2.gz UNAMZEHXOPLIIT-APPZFPTMSA-N 0 0 182.223 0.700 10 0 ACAERN C[C@H]1OCC[C@H]1Cn1cnnc1CO 235690720 344763218 /nfs/dbraw/zinc/76/32/18/344763218.db2.gz XCOXJTONBBICHA-SFYZADRCSA-N 0 0 197.238 0.195 10 0 ACAERN C[C@H]1OCC[C@@H]1Cn1cnnc1CO 235683537 344763256 /nfs/dbraw/zinc/76/32/56/344763256.db2.gz XCOXJTONBBICHA-HTQZYQBOSA-N 0 0 197.238 0.195 10 0 ACAERN C[C@H]1OCC[C@@]1(C)N1CCC(=O)C1 235692579 344763258 /nfs/dbraw/zinc/76/32/58/344763258.db2.gz ZDGSYVKDCVIJMN-PSASIEDQSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@H]1OCC[C@@H]1CN1CN=NC1=S 235683580 344763265 /nfs/dbraw/zinc/76/32/65/344763265.db2.gz AKNSEJAWINAZTR-RNFRBKRXSA-N 0 0 199.279 0.992 10 0 ACAERN C[C@H]1C[C@H](C)N(c2nnc(N)o2)C1 235691996 344763289 /nfs/dbraw/zinc/76/32/89/344763289.db2.gz WVHBJBUANXGAQS-WDSKDSINSA-N 0 0 182.227 0.887 10 0 ACAERN CC(=O)C[S@](=O)[C@@H]1CCO[C@@H]1C 235690958 344763317 /nfs/dbraw/zinc/76/33/17/344763317.db2.gz HRBPARLEPNHPQN-RWYTXXIDSA-N 0 0 190.264 0.502 10 0 ACAERN C[C@H]1CN(c2cc(N)ns2)CCO1 235683551 344763320 /nfs/dbraw/zinc/76/33/20/344763320.db2.gz ACXXHEHVHKNMCQ-LURJTMIESA-N 0 0 199.279 0.950 10 0 ACAERN C[C@H]1OCC[C@H]1N(C)C(=O)C(F)F 235692537 344763346 /nfs/dbraw/zinc/76/33/46/344763346.db2.gz XKDLVPHWLGTNHI-PHDIDXHHSA-N 0 0 193.193 0.887 10 0 ACAERN C[C@H]1SCC[C@@]12C(N)=NC(=O)N2C 235683146 344763365 /nfs/dbraw/zinc/76/33/65/344763365.db2.gz YRIUSPCVJPUBJM-XRGYYRRGSA-N 0 0 199.279 0.673 10 0 ACAERN C[C@H]1OCC[C@@H]1N(C)C(=O)C(F)F 235685635 344763372 /nfs/dbraw/zinc/76/33/72/344763372.db2.gz XKDLVPHWLGTNHI-RITPCOANSA-N 0 0 193.193 0.887 10 0 ACAERN C[C@H]1OCC[C@@]1(C)N1CCNC1=O 235693002 344763375 /nfs/dbraw/zinc/76/33/75/344763375.db2.gz KSSNXZHFURVENB-VXNVDRBHSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@H]1OCC[C@H]1CN1CN=NC1=S 235690757 344763379 /nfs/dbraw/zinc/76/33/79/344763379.db2.gz AKNSEJAWINAZTR-RQJHMYQMSA-N 0 0 199.279 0.992 10 0 ACAERN C[C@H]1NCN(CC2(C)CC2)C1=O 235697042 344763488 /nfs/dbraw/zinc/76/34/88/344763488.db2.gz SHCQHPNWQUDFFD-SSDOTTSWSA-N 0 0 168.240 0.564 10 0 ACAERN C[C@H]1NCN(CC[C@H]2CCOC2)C1=O 235697283 344763533 /nfs/dbraw/zinc/76/35/33/344763533.db2.gz YNBQPARKUXOGIX-BDAKNGLRSA-N 0 0 198.266 0.191 10 0 ACAERN C[C@H]1NCN(CC2(C)CCC2)C1=O 235697059 344763541 /nfs/dbraw/zinc/76/35/41/344763541.db2.gz FRHUNPANFARFFT-MRVPVSSYSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@H]1NCN(CC[C@@H]2CCOC2)C1=O 235697256 344763562 /nfs/dbraw/zinc/76/35/62/344763562.db2.gz YNBQPARKUXOGIX-RKDXNWHRSA-N 0 0 198.266 0.191 10 0 ACAERN C[C@H]1NCN(C[C@@H]2CC2(C)C)C1=O 235697300 344763577 /nfs/dbraw/zinc/76/35/77/344763577.db2.gz LQPOBRSBZDRSCL-SFYZADRCSA-N 0 0 182.267 0.810 10 0 ACAERN C[C@]1(NC#N)CCCOC1 235700431 344763583 /nfs/dbraw/zinc/76/35/83/344763583.db2.gz TYEGBWXXEVYOTL-ZETCQYMHSA-N 0 0 140.186 0.626 10 0 ACAERN C[C@@H]1C(=O)N(c2ncc[nH]2)C(=O)[C@H]1C 235700348 344763617 /nfs/dbraw/zinc/76/36/17/344763617.db2.gz VJISQEMHADEJQW-WDSKDSINSA-N 0 0 193.206 0.555 10 0 ACAERN C[C@H]1OCC[C@@]1(C)NC#N 235694728 344763715 /nfs/dbraw/zinc/76/37/15/344763715.db2.gz NOLANGCPNZEZFE-RNFRBKRXSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1NCN(C(C)(C)C2CC2)C1=O 235696962 344763733 /nfs/dbraw/zinc/76/37/33/344763733.db2.gz ZBJHDQNIMFNBSK-SSDOTTSWSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1C[C@H](N2CCNC2=O)CCO1 235701022 344763742 /nfs/dbraw/zinc/76/37/42/344763742.db2.gz PHNSFDWTWFCAGA-JGVFFNPUSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@H]1C[C@H](N2CCC(=O)C2)CCO1 235698129 344763759 /nfs/dbraw/zinc/76/37/59/344763759.db2.gz RNADYWZRWRGHOX-DTWKUNHWSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@H]1NCN(C[C@H]2CC2(C)C)C1=O 235697453 344763781 /nfs/dbraw/zinc/76/37/81/344763781.db2.gz LQPOBRSBZDRSCL-HTQZYQBOSA-N 0 0 182.267 0.810 10 0 ACAERN C[C@@](C[NH3+])(C(=O)[O-])C1CCC1 235701732 344763788 /nfs/dbraw/zinc/76/37/88/344763788.db2.gz NDCCRSHHWNOUNX-QMMMGPOBSA-N 0 0 157.213 0.836 10 0 ACAERN C[C@H]1C[C@@H](n2cc[nH]c2=O)CCO1 235709236 344763912 /nfs/dbraw/zinc/76/39/12/344763912.db2.gz ZMGRJSYIZMNZEI-YUMQZZPRSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@]1(NC=O)CCCOC1 235703892 344763928 /nfs/dbraw/zinc/76/39/28/344763928.db2.gz KJXJEEQORSWKEC-ZETCQYMHSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@H]1OCC[C@@H]1NC(=O)C(F)F 235717199 344764291 /nfs/dbraw/zinc/76/42/91/344764291.db2.gz BXHZCYNFLKFYJZ-UHNVWZDZSA-N 0 0 179.166 0.545 10 0 ACAERN C[C@]1(O)CC[N@@H+](/C=C/C(=O)[O-])C1 235715224 344764318 /nfs/dbraw/zinc/76/43/18/344764318.db2.gz BCXAASZNULLSBW-KHVHVRLGSA-N 0 0 171.196 0.041 10 0 ACAERN C[C@H]1C[C@H](Nc2n[nH]c(N)n2)CCO1 235718372 344764328 /nfs/dbraw/zinc/76/43/28/344764328.db2.gz YARMLVOQMCMIJL-NTSWFWBYSA-N 0 0 197.242 0.366 10 0 ACAERN C[C@](O)(CON)c1ccccc1 235723876 344764525 /nfs/dbraw/zinc/76/45/25/344764525.db2.gz IJJIMJPLMNFSAU-VIFPVBQESA-N 0 0 167.208 0.784 10 0 ACAERN C[C@H]1OCC[C@@H]1NC(=O)C(C)(C)O 235717155 344764566 /nfs/dbraw/zinc/76/45/66/344764566.db2.gz AHGSRFYTWUKGHN-RQJHMYQMSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@H]1NCN(CC2(C3CC3)CC2)C1=O 235727599 344764682 /nfs/dbraw/zinc/76/46/82/344764682.db2.gz MICPRFNKZHLRMK-MRVPVSSYSA-N 0 0 194.278 0.954 10 0 ACAERN C[C@H]1C[C@@H](N2CCC(=O)C2)CCO1 235736849 344764721 /nfs/dbraw/zinc/76/47/21/344764721.db2.gz RNADYWZRWRGHOX-IUCAKERBSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@]1(n2cc[nH]c2=O)CCCOC1 235731187 344764762 /nfs/dbraw/zinc/76/47/62/344764762.db2.gz GALUNHLTDPNSQB-VIFPVBQESA-N 0 0 182.223 0.702 10 0 ACAERN C[C@]1(c2cncc(F)c2)CC(=O)N1 235725469 344764994 /nfs/dbraw/zinc/76/49/94/344764994.db2.gz ZSSDHGKQVHTUNU-SECBINFHSA-N 0 0 180.182 0.956 10 0 ACAERN Cc1c(N)nsc1N1CC[C@H](O)C1 235746003 344765087 /nfs/dbraw/zinc/76/50/87/344765087.db2.gz UMBKVBHNOXVCIV-LURJTMIESA-N 0 0 199.279 0.605 10 0 ACAERN Cc1c(N)noc1-c1ccc(=O)[nH]c1 235742278 344765092 /nfs/dbraw/zinc/76/50/92/344765092.db2.gz DMUWCTRHEHPCFX-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN Cc1c(N)nsc1N 235743301 344765120 /nfs/dbraw/zinc/76/51/20/344765120.db2.gz OPWROHIETHSWPH-UHFFFAOYSA-N 0 0 129.188 0.616 10 0 ACAERN C[C@]1(CNc2nnc(N)o2)CCCO1 235741895 344765158 /nfs/dbraw/zinc/76/51/58/344765158.db2.gz UACNEZDXKBEYGZ-MRVPVSSYSA-N 0 0 198.226 0.633 10 0 ACAERN Cc1c(N)noc1-c1cc[nH]c(=O)c1 235742236 344765217 /nfs/dbraw/zinc/76/52/17/344765217.db2.gz WIZWAFFFZDMPHA-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN Cc1c(N)nsc1N1CCOCC1 235745455 344765239 /nfs/dbraw/zinc/76/52/39/344765239.db2.gz ZRYUQUBNINQRHL-UHFFFAOYSA-N 0 0 199.279 0.870 10 0 ACAERN Cc1c(N)nsc1N1CC[C@@H](O)C1 235745831 344765317 /nfs/dbraw/zinc/76/53/17/344765317.db2.gz UMBKVBHNOXVCIV-ZCFIWIBFSA-N 0 0 199.279 0.605 10 0 ACAERN Cc1cc(C(=O)NC(N)=O)ccn1 235749669 344765320 /nfs/dbraw/zinc/76/53/20/344765320.db2.gz GLVABEUPFFIGTF-UHFFFAOYSA-N 0 0 179.179 0.199 10 0 ACAERN Cc1c(N)nnn1C(C)(C)C 235740088 344765327 /nfs/dbraw/zinc/76/53/27/344765327.db2.gz RKSCBLBGZIUPII-UHFFFAOYSA-N 0 0 154.217 0.924 10 0 ACAERN Cc1cc(N)nn1-c1cccnn1 235741419 344765340 /nfs/dbraw/zinc/76/53/40/344765340.db2.gz IXALOPOWWCCXOM-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1cc(=O)c(CO)c[nH]1 235753205 344765533 /nfs/dbraw/zinc/76/55/33/344765533.db2.gz HFFUZKHZULCXHA-UHFFFAOYSA-N 0 0 139.154 0.176 10 0 ACAERN Cc1cc(NC(=O)OCCO)n(C)n1 235758780 344765588 /nfs/dbraw/zinc/76/55/88/344765588.db2.gz LYEXUTSZNCCTQD-UHFFFAOYSA-N 0 0 199.210 0.269 10 0 ACAERN Cc1c(N)n[nH]c1-c1cn(C)cn1 235765157 344765916 /nfs/dbraw/zinc/76/59/16/344765916.db2.gz QQMZXQCLHVQRBJ-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN Cc1c(N)cnn1-c1cccnn1 235774603 344765926 /nfs/dbraw/zinc/76/59/26/344765926.db2.gz JZPYMLKSXWZYNT-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1ccc(F)c([C@@H](O)C(N)=O)c1 235764707 344766029 /nfs/dbraw/zinc/76/60/29/344766029.db2.gz VIFSSLVPIVMRHJ-MRVPVSSYSA-N 0 0 183.182 0.653 10 0 ACAERN Cc1cc(N)cc(C(N)=O)c1F 235782894 344766463 /nfs/dbraw/zinc/76/64/63/344766463.db2.gz XDCBJDXUAUYJRZ-UHFFFAOYSA-N 0 0 168.171 0.815 10 0 ACAERN Cc1ccnc(N)c1[C@@H](O)C(C)(C)O 235779807 344766242 /nfs/dbraw/zinc/76/62/42/344766242.db2.gz GKGJENYQENOVTL-MRVPVSSYSA-N 0 0 196.250 0.777 10 0 ACAERN Cc1ccncc1N1C(=O)CNC1=O 235780983 344766268 /nfs/dbraw/zinc/76/62/68/344766268.db2.gz NJCQNMMFRRLHCG-UHFFFAOYSA-N 0 0 191.190 0.446 10 0 ACAERN C[C@]1(O)CCN(c2ncncc2N)C1 235784006 344766302 /nfs/dbraw/zinc/76/63/02/344766302.db2.gz IBMDHKVEWDJYGG-VIFPVBQESA-N 0 0 194.238 0.020 10 0 ACAERN Cc1cccc(NCC(N)=O)c1N 235782573 344766330 /nfs/dbraw/zinc/76/63/30/344766330.db2.gz PNYXKCOIJLXMSC-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN Cc1ccc(F)cc1[C@@H](O)C(N)=O 235781303 344766453 /nfs/dbraw/zinc/76/64/53/344766453.db2.gz NTUDHSOZABNFOK-MRVPVSSYSA-N 0 0 183.182 0.653 10 0 ACAERN C[C@]1(O)CCN(c2ncc(N)s2)C1 235782853 344766459 /nfs/dbraw/zinc/76/64/59/344766459.db2.gz INNGWUMOTXRNOF-QMMMGPOBSA-N 0 0 199.279 0.686 10 0 ACAERN C[C@]1(O)CCN(c2ncc(N)cn2)C1 235782826 344766492 /nfs/dbraw/zinc/76/64/92/344766492.db2.gz SJCBLJYELFVJPE-VIFPVBQESA-N 0 0 194.238 0.020 10 0 ACAERN Cc1ccnc(N)c1[C@H](O)C(C)(C)O 235783770 344766531 /nfs/dbraw/zinc/76/65/31/344766531.db2.gz GKGJENYQENOVTL-QMMMGPOBSA-N 0 0 196.250 0.777 10 0 ACAERN Cc1noc(NC(=O)C(C)(C)O)n1 235803360 344766927 /nfs/dbraw/zinc/76/69/27/344766927.db2.gz VQPLSAHYNJLWQY-UHFFFAOYSA-N 0 0 185.183 0.087 10 0 ACAERN Cc1cnn(CCNC#N)c1 235802303 344766963 /nfs/dbraw/zinc/76/69/63/344766963.db2.gz ZEPMTSNYMAPOCT-UHFFFAOYSA-N 0 0 150.185 0.262 10 0 ACAERN Cc1ccoc1C1=NCC(=O)N1 235799020 344766991 /nfs/dbraw/zinc/76/69/91/344766991.db2.gz BDKMGWCOOGHGHI-UHFFFAOYSA-N 0 0 164.164 0.464 10 0 ACAERN Cc1noc(NCCCO)n1 235804866 344767010 /nfs/dbraw/zinc/76/70/10/344767010.db2.gz DNGBTHAGETYJNO-UHFFFAOYSA-N 0 0 157.173 0.172 10 0 ACAERN Cc1ccc(F)cc1[C@H](N)C(N)=O 235799360 344767225 /nfs/dbraw/zinc/76/72/25/344767225.db2.gz RSGDYOXADMEPGD-QMMMGPOBSA-N 0 0 182.198 0.619 10 0 ACAERN Cc1cnc(CNC(N)=S)s1 235807477 344767266 /nfs/dbraw/zinc/76/72/66/344767266.db2.gz XOYICDHAUOENLA-UHFFFAOYSA-N 0 0 187.293 0.785 10 0 ACAERN Cc1ccc(F)cc1[C@H](O)C(N)=O 235805364 344767342 /nfs/dbraw/zinc/76/73/42/344767342.db2.gz NTUDHSOZABNFOK-QMMMGPOBSA-N 0 0 183.182 0.653 10 0 ACAERN Cc1occc1C1=NCC(=O)N1 235810046 344767350 /nfs/dbraw/zinc/76/73/50/344767350.db2.gz DGOKCQOXGGCJMJ-UHFFFAOYSA-N 0 0 164.164 0.464 10 0 ACAERN Cc1cnnc(NC(C)(C)C(N)=O)c1 235807983 344767352 /nfs/dbraw/zinc/76/73/52/344767352.db2.gz UOKIWVPBFNNGIB-UHFFFAOYSA-N 0 0 194.238 0.461 10 0 ACAERN Cc1cnnc(NCC(C)(C)O)c1 235808390 344767474 /nfs/dbraw/zinc/76/74/74/344767474.db2.gz OWISJFFBNOFCHZ-UHFFFAOYSA-N 0 0 181.239 0.968 10 0 ACAERN Cc1cnnc(NCCO)c1 235809042 344767492 /nfs/dbraw/zinc/76/74/92/344767492.db2.gz FSVOQXLVONFIIB-UHFFFAOYSA-N 0 0 153.185 0.189 10 0 ACAERN Cc1cnnc(NCCCO)c1 235808891 344767508 /nfs/dbraw/zinc/76/75/08/344767508.db2.gz ZCDDULKSOZHWJP-UHFFFAOYSA-N 0 0 167.212 0.579 10 0 ACAERN Cc1nccnc1C(=O)C=O 235812666 344767629 /nfs/dbraw/zinc/76/76/29/344767629.db2.gz HVKWGRREQBGNEJ-UHFFFAOYSA-N 0 0 150.137 0.167 10 0 ACAERN Cc1coc(NC(=O)CCCO)n1 235814080 344767653 /nfs/dbraw/zinc/76/76/53/344767653.db2.gz QCQGFFTUPWUFMW-UHFFFAOYSA-N 0 0 184.195 0.694 10 0 ACAERN Cc1ncc(C(=O)NC(N)=O)s1 235815500 344767693 /nfs/dbraw/zinc/76/76/93/344767693.db2.gz UCBOEUSMAQPDAQ-UHFFFAOYSA-N 0 0 185.208 0.260 10 0 ACAERN Cc1nccnc1C(F)(F)CN 235814173 344767848 /nfs/dbraw/zinc/76/78/48/344767848.db2.gz HGRAUTYUONRAQU-UHFFFAOYSA-N 0 0 173.166 0.836 10 0 ACAERN CC(C)[C@@H]1COC(C=O)=N1 238157309 344794338 /nfs/dbraw/zinc/79/43/38/344794338.db2.gz XEKPIFJHHICEAC-LURJTMIESA-N 0 0 141.170 0.639 10 0 ACAERN Cc1nccnc1[C@@]1(C)CC(=O)N1 235824501 344767982 /nfs/dbraw/zinc/76/79/82/344767982.db2.gz SMSSJJCSXZYKDS-SECBINFHSA-N 0 0 177.207 0.520 10 0 ACAERN Cc1nccnc1[C@@](C)([NH3+])C(=O)[O-] 235822494 344768004 /nfs/dbraw/zinc/76/80/04/344768004.db2.gz HVYMBTKMWSCCSM-MRVPVSSYSA-N 0 0 181.195 0.044 10 0 ACAERN Cc1nc(Cl)nc2c1NC(=O)CO2 235822968 344768031 /nfs/dbraw/zinc/76/80/31/344768031.db2.gz HTXIQEPGMDOLAJ-UHFFFAOYSA-N 0 0 199.597 0.769 10 0 ACAERN Cc1cc(CNc2nnc(N)o2)no1 235827316 344768061 /nfs/dbraw/zinc/76/80/61/344768061.db2.gz VIWOZDGANJMFBI-UHFFFAOYSA-N 0 0 195.182 0.560 10 0 ACAERN Cc1nccnc1[C@](C)([NH3+])CC(=O)[O-] 235828561 344768088 /nfs/dbraw/zinc/76/80/88/344768088.db2.gz PLJFRIGNHDSCSE-SECBINFHSA-N 0 0 195.222 0.434 10 0 ACAERN Cc1nccnc1[C@@]1(C)COC(=O)N1 235825962 344768103 /nfs/dbraw/zinc/76/81/03/344768103.db2.gz MHRGHQHEGWWSJG-SECBINFHSA-N 0 0 193.206 0.740 10 0 ACAERN Cc1nccnc1[C@](C)([NH3+])C(=O)[O-] 235828544 344768149 /nfs/dbraw/zinc/76/81/49/344768149.db2.gz HVYMBTKMWSCCSM-QMMMGPOBSA-N 0 0 181.195 0.044 10 0 ACAERN Cc1nc(C)c(CNN)s1 235830286 344768204 /nfs/dbraw/zinc/76/82/04/344768204.db2.gz MPXMTXZWLPNTGT-UHFFFAOYSA-N 0 0 157.242 0.723 10 0 ACAERN Cc1nc(C)c(C(=O)NC(N)=O)s1 235827180 344768208 /nfs/dbraw/zinc/76/82/08/344768208.db2.gz RBHFJOSVNZFCFR-UHFFFAOYSA-N 0 0 199.235 0.568 10 0 ACAERN Cc1[nH]c(-c2ccncn2)nc1O 235837321 344768391 /nfs/dbraw/zinc/76/83/91/344768391.db2.gz UKJOKJYTOPBURL-UHFFFAOYSA-N 0 0 176.179 0.881 10 0 ACAERN Cc1nccnc1[C@]1(C)COC(=O)N1 235831787 344768444 /nfs/dbraw/zinc/76/84/44/344768444.db2.gz MHRGHQHEGWWSJG-VIFPVBQESA-N 0 0 193.206 0.740 10 0 ACAERN Cc1nccnc1-c1c[nH]c(N)n1 235833051 344768455 /nfs/dbraw/zinc/76/84/55/344768455.db2.gz FTQOKXJGQHAEOJ-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1nccnc1[C@]1(C)CC(=O)N1 235830559 344768474 /nfs/dbraw/zinc/76/84/74/344768474.db2.gz SMSSJJCSXZYKDS-VIFPVBQESA-N 0 0 177.207 0.520 10 0 ACAERN Cc1cc(=S)[nH]c(-c2nc[nH]n2)n1 235834245 344768513 /nfs/dbraw/zinc/76/85/13/344768513.db2.gz IXDBLDXPQCYRLV-UHFFFAOYSA-N 0 0 193.235 0.859 10 0 ACAERN Cc1cc(=S)[nH]c(-c2cn[nH]n2)n1 235831742 344768522 /nfs/dbraw/zinc/76/85/22/344768522.db2.gz XXVAKEMLSHJSFB-UHFFFAOYSA-N 0 0 193.235 0.859 10 0 ACAERN CC1NC(=C2C=NN=N2)NC1=O 235835005 344768532 /nfs/dbraw/zinc/76/85/32/344768532.db2.gz CYBIRSXKUDRYQK-UHFFFAOYSA-N 0 0 165.156 0.209 10 0 ACAERN Cc1cc(-c2nc(CO)no2)ccn1 235873602 344769298 /nfs/dbraw/zinc/76/92/98/344769298.db2.gz YVUXWRPNVWJLRC-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN Cc1cnnc(N[C@@H]2CCOC2)c1 235924202 344769457 /nfs/dbraw/zinc/76/94/57/344769457.db2.gz VQWRBEHXBFPQOI-MRVPVSSYSA-N 0 0 179.223 0.986 10 0 ACAERN Cc1cnnc(-n2cccn2)c1 235928431 344769886 /nfs/dbraw/zinc/76/98/86/344769886.db2.gz QZJDOXTUOBAOJZ-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN Cc1cnc(CN2CCNC2=O)s1 235931697 344769930 /nfs/dbraw/zinc/76/99/30/344769930.db2.gz WSDJWTKRZPNPRQ-UHFFFAOYSA-N 0 0 197.263 0.977 10 0 ACAERN Cc1cnnc(-n2ccc(N)n2)c1 235928396 344769997 /nfs/dbraw/zinc/76/99/97/344769997.db2.gz XLWUBQGLGPGZBW-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nc(-c2cc(N)cc(N)c2)n[nH]1 235945843 344770484 /nfs/dbraw/zinc/77/04/84/344770484.db2.gz QKZLQKOSOUYEIQ-UHFFFAOYSA-N 0 0 189.222 0.945 10 0 ACAERN Cc1cncc(N2C(=O)CNC2=O)c1 235940954 344770520 /nfs/dbraw/zinc/77/05/20/344770520.db2.gz RUGNVROETWRINE-UHFFFAOYSA-N 0 0 191.190 0.446 10 0 ACAERN Cc1noc(NC2CC(O)C2)n1 235963660 344770665 /nfs/dbraw/zinc/77/06/65/344770665.db2.gz DIVOGKALJIOHSO-UHFFFAOYSA-N 0 0 169.184 0.313 10 0 ACAERN Cc1ncnc(-n2ccc(N)n2)c1F 235963284 344770679 /nfs/dbraw/zinc/77/06/79/344770679.db2.gz WLHLMEOQUIDFQO-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Cc1nnc(CNc2cnn(C)c2)o1 235955146 344770692 /nfs/dbraw/zinc/77/06/92/344770692.db2.gz SUJZMQRWCWGZQO-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN Cc1ncc(-c2nnc(N)n2N)s1 235962538 344770720 /nfs/dbraw/zinc/77/07/20/344770720.db2.gz JIRVGDBYKLHEQL-UHFFFAOYSA-N 0 0 196.239 0.006 10 0 ACAERN Cc1noc(NC2(CO)CCC2)n1 235963602 344770749 /nfs/dbraw/zinc/77/07/49/344770749.db2.gz ZJYBUBCZRADQQY-UHFFFAOYSA-N 0 0 183.211 0.705 10 0 ACAERN Cc1cnc(Cn2nnnc2N)s1 235960451 344770778 /nfs/dbraw/zinc/77/07/78/344770778.db2.gz VSYPWWJYFDYPAY-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN Cc1nc(-c2cnn(C)c2)cc(=O)[nH]1 235960996 344770795 /nfs/dbraw/zinc/77/07/95/344770795.db2.gz SOCLXPPAMPROIL-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN Cc1nc(-c2cnnn2C)ccc1N 235961174 344770825 /nfs/dbraw/zinc/77/08/25/344770825.db2.gz YIVJDEAXCUOCLL-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1ncnc(-n2cc(N)cn2)c1F 235963264 344770834 /nfs/dbraw/zinc/77/08/34/344770834.db2.gz WKHHWCROGTUOJB-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Cc1noc(NCC2CC(O)C2)n1 235963981 344770843 /nfs/dbraw/zinc/77/08/43/344770843.db2.gz FIABMMXVKKPMNF-UHFFFAOYSA-N 0 0 183.211 0.561 10 0 ACAERN Cc1ncc(-c2nc(N)n(C)n2)s1 235962101 344770844 /nfs/dbraw/zinc/77/08/44/344770844.db2.gz ICQBYOCRSKSWPO-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cc1cnc(Cn2cc[nH]c2=O)s1 235959828 344770855 /nfs/dbraw/zinc/77/08/55/344770855.db2.gz YUYGHSIBGLLASI-UHFFFAOYSA-N 0 0 195.247 0.990 10 0 ACAERN Cc1noc(NC2(CO)CC2)n1 235963592 344770861 /nfs/dbraw/zinc/77/08/61/344770861.db2.gz DMLYUAMDXCREDG-UHFFFAOYSA-N 0 0 169.184 0.315 10 0 ACAERN Cc1ncc(-c2nnc(CN)o2)s1 235962449 344770865 /nfs/dbraw/zinc/77/08/65/344770865.db2.gz SXYMPCGZLOKOJV-UHFFFAOYSA-N 0 0 196.235 0.960 10 0 ACAERN Cc1ncc(-c2nc(N)n[nH]2)s1 235962525 344770889 /nfs/dbraw/zinc/77/08/89/344770889.db2.gz HGDKFDSASGPVCS-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN Cc1cnnc(N2CC[C@@H](O)C2)c1 235973958 344770998 /nfs/dbraw/zinc/77/09/98/344770998.db2.gz BNWBNVIYLNAUOH-MRVPVSSYSA-N 0 0 179.223 0.356 10 0 ACAERN Cc1noc(NCc2c[nH]cn2)n1 235965374 344771074 /nfs/dbraw/zinc/77/10/74/344771074.db2.gz LAJIYDRLBKZAKZ-UHFFFAOYSA-N 0 0 179.183 0.713 10 0 ACAERN Cc1noc(N[C@H]2CCOC2)n1 235968106 344771083 /nfs/dbraw/zinc/77/10/83/344771083.db2.gz VNGYLSCBBXDKRY-LURJTMIESA-N 0 0 169.184 0.579 10 0 ACAERN Cc1noc(N[C@]2(C)CCOC2)n1 235968152 344771086 /nfs/dbraw/zinc/77/10/86/344771086.db2.gz ZFBXDXLMWGJJEF-MRVPVSSYSA-N 0 0 183.211 0.969 10 0 ACAERN Cc1noc(N[C@H]2CCCOC2)n1 235968064 344771090 /nfs/dbraw/zinc/77/10/90/344771090.db2.gz RLQKCSXJSJKEHO-ZETCQYMHSA-N 0 0 183.211 0.969 10 0 ACAERN Cc1noc(NCc2nncn2C)n1 235965703 344771094 /nfs/dbraw/zinc/77/10/94/344771094.db2.gz SAJDTUJFLRUBGB-UHFFFAOYSA-N 0 0 194.198 0.119 10 0 ACAERN Cc1noc([C@H]2COCCC2=O)n1 235968657 344771099 /nfs/dbraw/zinc/77/10/99/344771099.db2.gz WFPDSIBMQNGIJQ-LURJTMIESA-N 0 0 182.179 0.451 10 0 ACAERN Cc1cnnc(N2CC[C@H](O)C2)c1 235974087 344771110 /nfs/dbraw/zinc/77/11/10/344771110.db2.gz BNWBNVIYLNAUOH-QMMMGPOBSA-N 0 0 179.223 0.356 10 0 ACAERN Cc1noc([C@@H]2COCCC2=O)n1 235968412 344771119 /nfs/dbraw/zinc/77/11/19/344771119.db2.gz WFPDSIBMQNGIJQ-ZCFIWIBFSA-N 0 0 182.179 0.451 10 0 ACAERN Cc1noc(NCc2ccon2)n1 235965615 344771146 /nfs/dbraw/zinc/77/11/46/344771146.db2.gz RTPAFQSVDFALRH-UHFFFAOYSA-N 0 0 180.167 0.978 10 0 ACAERN Cc1noc(NCc2nc[nH]n2)n1 235965694 344771163 /nfs/dbraw/zinc/77/11/63/344771163.db2.gz UAEHETCROYOEEI-UHFFFAOYSA-N 0 0 180.171 0.108 10 0 ACAERN Cc1nc(Cn2cccn2)n[nH]1 235969593 344771167 /nfs/dbraw/zinc/77/11/67/344771167.db2.gz MEQVHBLXLXLSNN-UHFFFAOYSA-N 0 0 163.184 0.358 10 0 ACAERN Cc1cnnc(N2CCC[C@@H](O)C2)c1 235972994 344771175 /nfs/dbraw/zinc/77/11/75/344771175.db2.gz OEVWEMRADRMMMP-SECBINFHSA-N 0 0 193.250 0.746 10 0 ACAERN Cc1noc(N[C@@H]2CCCOC2)n1 235967721 344771200 /nfs/dbraw/zinc/77/12/00/344771200.db2.gz RLQKCSXJSJKEHO-SSDOTTSWSA-N 0 0 183.211 0.969 10 0 ACAERN Cc1noc(N[C@@H]2CCOC2)n1 235967811 344771206 /nfs/dbraw/zinc/77/12/06/344771206.db2.gz VNGYLSCBBXDKRY-ZCFIWIBFSA-N 0 0 169.184 0.579 10 0 ACAERN Cn1cc(C[C@@H](O)C(C)(C)C)nn1 236074943 344772664 /nfs/dbraw/zinc/77/26/64/344772664.db2.gz AAPHLFWEQABEOF-MRVPVSSYSA-N 0 0 183.255 0.765 10 0 ACAERN Cc1cnnc(NC2(CO)CC2)c1 235974397 344771412 /nfs/dbraw/zinc/77/14/12/344771412.db2.gz JMYYLDBLNFXZPS-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Cl/C=C/CNC1COC1 236012656 344771422 /nfs/dbraw/zinc/77/14/22/344771422.db2.gz QBUXKMKAOYPIJX-OWOJBTEDSA-N 0 0 147.605 0.727 10 0 ACAERN Cc1cnnc(NC2CC(O)C2)c1 235974468 344771458 /nfs/dbraw/zinc/77/14/58/344771458.db2.gz YYRJYRJQLOSPAB-UHFFFAOYSA-N 0 0 179.223 0.720 10 0 ACAERN N#CNC(=O)c1ccnc(Cl)c1 236035141 344771511 /nfs/dbraw/zinc/77/15/11/344771511.db2.gz GBRPMIUMVQXVSR-UHFFFAOYSA-N 0 0 181.582 0.946 10 0 ACAERN Cn1ccnc1C(=O)C(C)(C)O 236064076 344772048 /nfs/dbraw/zinc/77/20/48/344772048.db2.gz NPPIJIKJWGSHTP-UHFFFAOYSA-N 0 0 168.196 0.374 10 0 ACAERN N#CNC(=O)c1cccnc1Cl 236055755 344772094 /nfs/dbraw/zinc/77/20/94/344772094.db2.gz JMIDXHXOYIBZRR-UHFFFAOYSA-N 0 0 181.582 0.946 10 0 ACAERN N#CNC(=O)c1cncc(Cl)n1 236054601 344772111 /nfs/dbraw/zinc/77/21/11/344772111.db2.gz HIEXCLAGASIYQE-UHFFFAOYSA-N 0 0 182.570 0.341 10 0 ACAERN Clc1nncn1Cc1cccnn1 236068967 344772115 /nfs/dbraw/zinc/77/21/15/344772115.db2.gz CWTWEGNNZJQRBT-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN Cn1ccc(C(=O)C(C)(C)O)n1 236073001 344772138 /nfs/dbraw/zinc/77/21/38/344772138.db2.gz RXQZSZKTDZYBIM-UHFFFAOYSA-N 0 0 168.196 0.374 10 0 ACAERN Clc1nncn1Cc1ccncn1 236068984 344772148 /nfs/dbraw/zinc/77/21/48/344772148.db2.gz SPQKTSUPDKLMBX-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN Cn1ccnc1C(=O)CC1OCCO1 236064832 344772161 /nfs/dbraw/zinc/77/21/61/344772161.db2.gz GWFIQLPBAOBHSR-UHFFFAOYSA-N 0 0 196.206 0.366 10 0 ACAERN Cn1cc(C(=O)C(C)(C)O)cn1 236065834 344772226 /nfs/dbraw/zinc/77/22/26/344772226.db2.gz ZPCKVUBYFOXIRZ-UHFFFAOYSA-N 0 0 168.196 0.374 10 0 ACAERN Cn1nncc1[C@H](N)C(F)F 236079300 344772396 /nfs/dbraw/zinc/77/23/96/344772396.db2.gz VVBWCSUPSUXETI-BYPYZUCNSA-N 0 0 162.143 0.080 10 0 ACAERN Cn1cnnc1-c1cc[nH]c(=O)c1 236075314 344772412 /nfs/dbraw/zinc/77/24/12/344772412.db2.gz ZHNSCGAGZHXXDD-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1cc(C[C@H](O)C(C)(C)C)nn1 236076358 344772414 /nfs/dbraw/zinc/77/24/14/344772414.db2.gz AAPHLFWEQABEOF-QMMMGPOBSA-N 0 0 183.255 0.765 10 0 ACAERN Cn1nccc1C(F)(F)CN 236077267 344772416 /nfs/dbraw/zinc/77/24/16/344772416.db2.gz DAEQLDVIEFYTGE-UHFFFAOYSA-N 0 0 161.155 0.471 10 0 ACAERN Cn1nccc1[C@@H](N)C(F)F 236079021 344772457 /nfs/dbraw/zinc/77/24/57/344772457.db2.gz LDYRBVUTRGNBDX-RXMQYKEDSA-N 0 0 161.155 0.685 10 0 ACAERN Cn1nccc1C1CC(O)C1 236077452 344772524 /nfs/dbraw/zinc/77/25/24/344772524.db2.gz QEZSEBHGPTUDQS-UHFFFAOYSA-N 0 0 152.197 0.658 10 0 ACAERN Cn1ccc(C[C@@H](N)C(F)F)n1 236078387 344772531 /nfs/dbraw/zinc/77/25/31/344772531.db2.gz PPCLNSJYYJDUCU-ZCFIWIBFSA-N 0 0 175.182 0.555 10 0 ACAERN Cn1ccc(C[C@H](N)C(F)F)n1 236078745 344772538 /nfs/dbraw/zinc/77/25/38/344772538.db2.gz PPCLNSJYYJDUCU-LURJTMIESA-N 0 0 175.182 0.555 10 0 ACAERN Cn1cnnc1-c1cc(N)cc(N)c1 236075296 344772555 /nfs/dbraw/zinc/77/25/55/344772555.db2.gz NOXOCKYWFPRANV-UHFFFAOYSA-N 0 0 189.222 0.647 10 0 ACAERN Cn1cnnc1-c1cccc(=O)[nH]1 236075845 344772588 /nfs/dbraw/zinc/77/25/88/344772588.db2.gz LXYFHDOHQBDDRS-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1ccc(C[C@H](O)C(C)(C)O)n1 236078816 344772590 /nfs/dbraw/zinc/77/25/90/344772590.db2.gz UVSCFDQORHHHSH-QMMMGPOBSA-N 0 0 184.239 0.094 10 0 ACAERN Cn1cc(C[C@@H](N)C(F)(F)F)nn1 236074561 344772591 /nfs/dbraw/zinc/77/25/91/344772591.db2.gz MRBSZLGFDJLOFH-RXMQYKEDSA-N 0 0 194.160 0.247 10 0 ACAERN O=c1ccc(-c2nnc(Cl)o2)n[nH]1 236079547 344772605 /nfs/dbraw/zinc/77/26/05/344772605.db2.gz LIRSLBXIQQMTFR-UHFFFAOYSA-N 0 0 198.569 0.473 10 0 ACAERN Cn1cc(C[C@H](N)C(F)(F)F)nn1 236076127 344772609 /nfs/dbraw/zinc/77/26/09/344772609.db2.gz MRBSZLGFDJLOFH-YFKPBYRVSA-N 0 0 194.160 0.247 10 0 ACAERN Cn1cnnc1-c1c[nH]ccc1=O 236075154 344772613 /nfs/dbraw/zinc/77/26/13/344772613.db2.gz QKUSXMYHOYVXNB-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1ccc([C@@H](O)C(C)(C)O)n1 236080559 344772647 /nfs/dbraw/zinc/77/26/47/344772647.db2.gz VDZRNFNPUAHWIJ-SSDOTTSWSA-N 0 0 170.212 0.224 10 0 ACAERN Cn1ccc(C[C@@H](O)C(C)(C)O)n1 236078493 344772649 /nfs/dbraw/zinc/77/26/49/344772649.db2.gz UVSCFDQORHHHSH-MRVPVSSYSA-N 0 0 184.239 0.094 10 0 ACAERN Cn1cnnc1-c1ccc(=O)[nH]c1 236075330 344772669 /nfs/dbraw/zinc/77/26/69/344772669.db2.gz PEXXMIHNQFXABL-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1ccc([C@H](O)C(C)(C)O)n1 236080936 344772895 /nfs/dbraw/zinc/77/28/95/344772895.db2.gz VDZRNFNPUAHWIJ-ZETCQYMHSA-N 0 0 170.212 0.224 10 0 ACAERN Cn1nnnc1NC(C)(C)C1CC1 236086222 344772905 /nfs/dbraw/zinc/77/29/05/344772905.db2.gz WKCUFCBGAIMSTF-UHFFFAOYSA-N 0 0 181.243 0.811 10 0 ACAERN Cn1cc(C[C@H]2CCCC2=O)nn1 236085121 344772915 /nfs/dbraw/zinc/77/29/15/344772915.db2.gz BFLIMIHOTRZLCE-SSDOTTSWSA-N 0 0 179.223 0.727 10 0 ACAERN Cn1ccc(C2(O)CC2)cc1=O 236087683 344772931 /nfs/dbraw/zinc/77/29/31/344772931.db2.gz GBVNBGKRRBKUHB-UHFFFAOYSA-N 0 0 165.192 0.367 10 0 ACAERN Cn1cc(C[C@H]2CSCC2=O)nn1 236086295 344772994 /nfs/dbraw/zinc/77/29/94/344772994.db2.gz CIIWFTINKCYCDL-LURJTMIESA-N 0 0 197.263 0.290 10 0 ACAERN Cn1cc(C[C@H]2CCC(=O)C2)nn1 236085080 344772998 /nfs/dbraw/zinc/77/29/98/344772998.db2.gz REKMYKIIRCEFNI-SSDOTTSWSA-N 0 0 179.223 0.727 10 0 ACAERN Cn1nccc1[C@H](O)CC1OCCO1 236088819 344773007 /nfs/dbraw/zinc/77/30/07/344773007.db2.gz FLIDKNDIFJBQLL-MRVPVSSYSA-N 0 0 198.222 0.217 10 0 ACAERN Cn1cc(C[C@@]2(O)C=CCCC2)nn1 236089980 344773138 /nfs/dbraw/zinc/77/31/38/344773138.db2.gz FUMBRGHYXJXAQL-SNVBAGLBSA-N 0 0 193.250 0.829 10 0 ACAERN Cn1cc(Cn2ccc(CO)c2)nn1 236092199 344773157 /nfs/dbraw/zinc/77/31/57/344773157.db2.gz VUGKGQRZYXJABJ-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN Cn1cnc([C@@H](N)C2=CCCO2)c1 236092271 344773167 /nfs/dbraw/zinc/77/31/67/344773167.db2.gz VCSORYUJFSHMKB-SECBINFHSA-N 0 0 179.223 0.724 10 0 ACAERN Cn1nccc1-c1csc(=O)[nH]1 236092699 344773180 /nfs/dbraw/zinc/77/31/80/344773180.db2.gz FRTGFYONVMHPFN-UHFFFAOYSA-N 0 0 181.220 0.837 10 0 ACAERN Cn1cc(Cc2cnc(N)s2)nn1 236091052 344773201 /nfs/dbraw/zinc/77/32/01/344773201.db2.gz DZZBAXQMKALLPA-UHFFFAOYSA-N 0 0 195.251 0.445 10 0 ACAERN Cn1ccc(NC2CC2)n1 236094644 344773220 /nfs/dbraw/zinc/77/32/20/344773220.db2.gz RAOPQOBBVKXLRQ-UHFFFAOYSA-N 0 0 137.186 0.994 10 0 ACAERN Cn1nccc1-c1c[nH]c(CO)n1 236091512 344773264 /nfs/dbraw/zinc/77/32/64/344773264.db2.gz IUTOGTWKMPBVKW-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN Cn1nccc1-c1csc(=NN)[nH]1 236092968 344773284 /nfs/dbraw/zinc/77/32/84/344773284.db2.gz BKNDECKGWKSWND-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cn1nccc1-c1c[nH]c(C=O)n1 236091482 344773302 /nfs/dbraw/zinc/77/33/02/344773302.db2.gz NQCXZFHTDUQVGV-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN Cn1nccc1-c1ccc(=O)[nH]n1 236091909 344773349 /nfs/dbraw/zinc/77/33/49/344773349.db2.gz GECFKMPAKCQBLB-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1nc([C@@H]2CC2(C)C)nc1N 236090195 344773353 /nfs/dbraw/zinc/77/33/53/344773353.db2.gz KMWRZGLFGGPFIK-YFKPBYRVSA-N 0 0 166.228 0.911 10 0 ACAERN Cn1nc([C@H]2CC2(C)C)nc1N 236091797 344773384 /nfs/dbraw/zinc/77/33/84/344773384.db2.gz KMWRZGLFGGPFIK-RXMQYKEDSA-N 0 0 166.228 0.911 10 0 ACAERN Cn1cc(C(=O)CC2OCCO2)cn1 236094514 344773393 /nfs/dbraw/zinc/77/33/93/344773393.db2.gz BMKPGXWPMNUCTK-UHFFFAOYSA-N 0 0 196.206 0.366 10 0 ACAERN Cn1cc([C@H](NN)[C@@H]2CC2(C)C)cn1 236093548 344773421 /nfs/dbraw/zinc/77/34/21/344773421.db2.gz CZDRQVUMWYSBAJ-IUCAKERBSA-N 0 0 194.282 0.971 10 0 ACAERN Cn1cc([C@H](NN)[C@H]2CC2(C)C)cn1 236093653 344773450 /nfs/dbraw/zinc/77/34/50/344773450.db2.gz CZDRQVUMWYSBAJ-BDAKNGLRSA-N 0 0 194.282 0.971 10 0 ACAERN Cn1cc(-c2cc(=O)[nH]cn2)cn1 236099711 344773600 /nfs/dbraw/zinc/77/36/00/344773600.db2.gz BWCRMMVATFIGRK-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1nccc1C(=O)C(C)(C)O 236099292 344773638 /nfs/dbraw/zinc/77/36/38/344773638.db2.gz MAUDKJXHBQCSNN-UHFFFAOYSA-N 0 0 168.196 0.374 10 0 ACAERN Cn1cnc([C@@H](N)c2ccn(C)n2)c1 236095327 344773659 /nfs/dbraw/zinc/77/36/59/344773659.db2.gz YOLFNPACZJFTPD-VIFPVBQESA-N 0 0 191.238 0.202 10 0 ACAERN Cn1cnc([C@@H](O)[C@H]2CCOC2)c1 236099405 344773702 /nfs/dbraw/zinc/77/37/02/344773702.db2.gz LQHPPPOYSNNHOV-CBAPKCEASA-N 0 0 182.223 0.490 10 0 ACAERN Cn1nccc1C(=O)C1(O)CCCC1 236099492 344773755 /nfs/dbraw/zinc/77/37/55/344773755.db2.gz LZQGSSWFYSOKTL-UHFFFAOYSA-N 0 0 194.234 0.908 10 0 ACAERN Cn1nc(-c2cncs2)nc1N 236095562 344773784 /nfs/dbraw/zinc/77/37/84/344773784.db2.gz PWQULGKOBVQSRU-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cn1cncc1-c1cnc(CN)o1 236099098 344773797 /nfs/dbraw/zinc/77/37/97/344773797.db2.gz RYKCTASLPSGVGJ-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN Cn1cnc([C@@H](NN)C2CCC2)c1 236096543 344773844 /nfs/dbraw/zinc/77/38/44/344773844.db2.gz CTSCVEHHKADCIM-VIFPVBQESA-N 0 0 180.255 0.725 10 0 ACAERN Cn1cnc([C@@H](O)c2cncnc2)c1 236100201 344773933 /nfs/dbraw/zinc/77/39/33/344773933.db2.gz PSTQDFKRWIHNNE-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ncnc1CC(=O)[C@H]1CC1(C)C 236100729 344773953 /nfs/dbraw/zinc/77/39/53/344773953.db2.gz RJOOKURCWCJPIO-SSDOTTSWSA-N 0 0 193.250 0.973 10 0 ACAERN Cn1cncc1-c1nc(N)ns1 236099775 344773975 /nfs/dbraw/zinc/77/39/75/344773975.db2.gz YUAPNGHWJVXYOD-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cn1cc(-c2cc(NN)ncn2)cn1 236100752 344773978 /nfs/dbraw/zinc/77/39/78/344773978.db2.gz XWVPQKHCWWDTRB-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Cn1cc(-c2n[nH]c(=O)s2)cn1 236102061 344773981 /nfs/dbraw/zinc/77/39/81/344773981.db2.gz HHYMDSFKLSCVAH-UHFFFAOYSA-N 0 0 182.208 0.232 10 0 ACAERN Cn1cc(-c2cc(N)nc(N)n2)cn1 236100572 344773984 /nfs/dbraw/zinc/77/39/84/344773984.db2.gz MSNVQMACCQTMHS-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN Cn1ccc(C(=O)CC2OCCO2)n1 236105148 344773989 /nfs/dbraw/zinc/77/39/89/344773989.db2.gz AQSDUSHVEYLWNI-UHFFFAOYSA-N 0 0 196.206 0.366 10 0 ACAERN Cn1cnc(-c2cnc(CN)o2)c1 236105597 344774005 /nfs/dbraw/zinc/77/40/05/344774005.db2.gz XQUGEKFUFINYNR-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN Cn1cncc1-c1nnc(N)o1 236100215 344774012 /nfs/dbraw/zinc/77/40/12/344774012.db2.gz UNDVWWFLYURYFZ-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN Cn1cc(-c2cc[nH]c(=O)n2)cn1 236100951 344774035 /nfs/dbraw/zinc/77/40/35/344774035.db2.gz AANUNDZWMJCIJP-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1cc(-c2cncc(=O)[nH]2)cn1 236101859 344774037 /nfs/dbraw/zinc/77/40/37/344774037.db2.gz DUJRTWFCCSZBIP-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1cnc([C@H](O)c2cncnc2)c1 236105021 344774039 /nfs/dbraw/zinc/77/40/39/344774039.db2.gz PSTQDFKRWIHNNE-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ncnc1CC(=O)[C@@H]1CC1(C)C 236100343 344774040 /nfs/dbraw/zinc/77/40/40/344774040.db2.gz RJOOKURCWCJPIO-ZETCQYMHSA-N 0 0 193.250 0.973 10 0 ACAERN Cn1cncc1C1N=NC(=S)N1 236100359 344774042 /nfs/dbraw/zinc/77/40/42/344774042.db2.gz PXFCJJBKTYTBHD-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN Cn1cc(-c2cn[nH]c(=O)c2)cn1 236101783 344774053 /nfs/dbraw/zinc/77/40/53/344774053.db2.gz XKVXTENGRQJUCQ-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1cc(-c2cnc[nH]c2=O)cn1 236101845 344774083 /nfs/dbraw/zinc/77/40/83/344774083.db2.gz LZNWOELIXMLFKK-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1cnc([C@H](N)C2=CCCO2)c1 236101315 344774089 /nfs/dbraw/zinc/77/40/89/344774089.db2.gz VCSORYUJFSHMKB-VIFPVBQESA-N 0 0 179.223 0.724 10 0 ACAERN CN1C(=S)N=NC1c1cncn1C 236100373 344774102 /nfs/dbraw/zinc/77/41/02/344774102.db2.gz FBAONBBXENGNME-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN Cn1nccc1C(=O)CC1OCCO1 236100138 344774128 /nfs/dbraw/zinc/77/41/28/344774128.db2.gz BGMMKXDPALTSGE-UHFFFAOYSA-N 0 0 196.206 0.366 10 0 ACAERN Cn1cncc1C1N=NC(=S)O1 236100445 344774154 /nfs/dbraw/zinc/77/41/54/344774154.db2.gz MBWZNBBGEZUFQT-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN Cn1cncc1-c1nc(N)no1 236099766 344774158 /nfs/dbraw/zinc/77/41/58/344774158.db2.gz ISTNFZZMNSNZRE-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN Cn1nnc(CNc2ccsc2)n1 236101488 344774166 /nfs/dbraw/zinc/77/41/66/344774166.db2.gz ONUQMCMCVJZFQX-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cn1cnc([C@H](N)c2ccn(C)n2)c1 236102599 344774168 /nfs/dbraw/zinc/77/41/68/344774168.db2.gz YOLFNPACZJFTPD-SECBINFHSA-N 0 0 191.238 0.202 10 0 ACAERN Cn1cc(C[C@@H]2CCCC2=O)nn1 236117660 344774321 /nfs/dbraw/zinc/77/43/21/344774321.db2.gz BFLIMIHOTRZLCE-ZETCQYMHSA-N 0 0 179.223 0.727 10 0 ACAERN Cn1cnc(-c2nc(N)ns2)c1 236106012 344774347 /nfs/dbraw/zinc/77/43/47/344774347.db2.gz YGECLIJUGGIXDN-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cn1cc(Nc2nnc(N)o2)cn1 236114275 344774351 /nfs/dbraw/zinc/77/43/51/344774351.db2.gz HVJSNKUSJXHZNQ-UHFFFAOYSA-N 0 0 180.171 0.129 10 0 ACAERN Cn1cnc(C(=O)[C@@H]2CCOC2)c1 236108742 344774357 /nfs/dbraw/zinc/77/43/57/344774357.db2.gz DEVNMHYKDRFARU-SSDOTTSWSA-N 0 0 180.207 0.639 10 0 ACAERN Cn1cnc(-c2nc(N)no2)c1 236105997 344774358 /nfs/dbraw/zinc/77/43/58/344774358.db2.gz LRCDEZVEDUOQMZ-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN Cn1cnc(-c2nn(C)c(=S)[nH]2)c1 236106026 344774369 /nfs/dbraw/zinc/77/43/69/344774369.db2.gz ZAYIWLQRWWEZBP-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN Cn1cc([C@@H](NN)[C@H]2CC2(C)C)cn1 236109526 344774383 /nfs/dbraw/zinc/77/43/83/344774383.db2.gz CZDRQVUMWYSBAJ-RKDXNWHRSA-N 0 0 194.282 0.971 10 0 ACAERN Cn1cnc(C2N=NC(=S)O2)c1 236106445 344774401 /nfs/dbraw/zinc/77/44/01/344774401.db2.gz YZYRKJZFDYVINB-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN Cn1cnc(-c2nnc(N)o2)c1 236106255 344774408 /nfs/dbraw/zinc/77/44/08/344774408.db2.gz XKGHHCVYQLEFIC-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN Cn1cc(C[C@@H](O)C2CC2)nn1 236113259 344774418 /nfs/dbraw/zinc/77/44/18/344774418.db2.gz YULMJIHCMQUCPA-MRVPVSSYSA-N 0 0 167.212 0.129 10 0 ACAERN Cn1cc([C@@H](NN)[C@@H]2CC2(C)C)cn1 236109432 344774434 /nfs/dbraw/zinc/77/44/34/344774434.db2.gz CZDRQVUMWYSBAJ-DTWKUNHWSA-N 0 0 194.282 0.971 10 0 ACAERN Cn1cnc(-c2ocnc2CO)c1 236106812 344774442 /nfs/dbraw/zinc/77/44/42/344774442.db2.gz SGFRZDZZVRVHHW-UHFFFAOYSA-N 0 0 179.179 0.567 10 0 ACAERN Cn1cnc(C(=O)[C@H]2CCOC2)c1 236109165 344774465 /nfs/dbraw/zinc/77/44/65/344774465.db2.gz DEVNMHYKDRFARU-ZETCQYMHSA-N 0 0 180.207 0.639 10 0 ACAERN Cn1cc(C[C@@H]2CCC(=O)C2)nn1 236117624 344774492 /nfs/dbraw/zinc/77/44/92/344774492.db2.gz REKMYKIIRCEFNI-ZETCQYMHSA-N 0 0 179.223 0.727 10 0 ACAERN Cn1cnc(C2N=NC(=S)N2)c1 236106392 344774494 /nfs/dbraw/zinc/77/44/94/344774494.db2.gz JATNVPHGTKURCM-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN Cn1cnc(-c2nnc(N)s2)c1 236106275 344774500 /nfs/dbraw/zinc/77/45/00/344774500.db2.gz FMDXTSUCKKRMKB-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN O=C1CCCN(C(=O)C(F)F)C1 236127577 344774660 /nfs/dbraw/zinc/77/46/60/344774660.db2.gz CTKSJEGKFVMQFD-UHFFFAOYSA-N 0 0 177.150 0.443 10 0 ACAERN Cn1cc(C[C@@H]2CSCC2=O)nn1 236119242 344774675 /nfs/dbraw/zinc/77/46/75/344774675.db2.gz CIIWFTINKCYCDL-ZCFIWIBFSA-N 0 0 197.263 0.290 10 0 ACAERN O=C1CCOC[C@@H]1CCF 236124818 344774714 /nfs/dbraw/zinc/77/47/14/344774714.db2.gz UETOSBOJHNUQNT-LURJTMIESA-N 0 0 146.161 0.952 10 0 ACAERN Cn1nnc(C[C@@H]2CCC(=O)C2)n1 236127928 344774715 /nfs/dbraw/zinc/77/47/15/344774715.db2.gz LIDRHJWNEVEJEF-ZCFIWIBFSA-N 0 0 180.211 0.122 10 0 ACAERN Cn1cc(C[C@]2(O)C=CCCC2)nn1 236122733 344774716 /nfs/dbraw/zinc/77/47/16/344774716.db2.gz FUMBRGHYXJXAQL-JTQLQIEISA-N 0 0 193.250 0.829 10 0 ACAERN FC(F)[C@H]1CCNc2nnnn21 236128632 344774752 /nfs/dbraw/zinc/77/47/52/344774752.db2.gz LLOABPNGHKVROC-GSVOUGTGSA-N 0 0 175.142 0.295 10 0 ACAERN O=C(Cc1ncc[nH]1)C(F)F 236125271 344774756 /nfs/dbraw/zinc/77/47/56/344774756.db2.gz ZCNHBUYWVMRJGA-UHFFFAOYSA-N 0 0 160.123 0.786 10 0 ACAERN O=C1CCOC[C@H]1CCF 236124775 344774786 /nfs/dbraw/zinc/77/47/86/344774786.db2.gz UETOSBOJHNUQNT-ZCFIWIBFSA-N 0 0 146.161 0.952 10 0 ACAERN Cn1cc(C[C@H](O)C2CC2)nn1 236134201 344775016 /nfs/dbraw/zinc/77/50/16/344775016.db2.gz YULMJIHCMQUCPA-QMMMGPOBSA-N 0 0 167.212 0.129 10 0 ACAERN Cn1nnc(C[C@@H]2CCC[C@@H](O)C2)n1 236128852 344775098 /nfs/dbraw/zinc/77/50/98/344775098.db2.gz XAZOMLDWIKAMOX-HTQZYQBOSA-N 0 0 196.254 0.304 10 0 ACAERN O=C(Nc1ncc[nH]1)C(F)F 236144659 344775396 /nfs/dbraw/zinc/77/53/96/344775396.db2.gz GRAKKCHAHFABOL-UHFFFAOYSA-N 0 0 161.111 0.613 10 0 ACAERN Cn1nnc(C[C@H]2CCC[C@H](O)C2)n1 236147575 344775542 /nfs/dbraw/zinc/77/55/42/344775542.db2.gz XAZOMLDWIKAMOX-YUMQZZPRSA-N 0 0 196.254 0.304 10 0 ACAERN Cn1cnc(Cn2cc[nH]c2=S)n1 236149684 344775582 /nfs/dbraw/zinc/77/55/82/344775582.db2.gz ZQISJFFWYPTGMK-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN FC(F)(F)[C@H]1CCNc2nnnn21 236149191 344775587 /nfs/dbraw/zinc/77/55/87/344775587.db2.gz HOSWVTLPJPJEPX-GSVOUGTGSA-N 0 0 193.132 0.592 10 0 ACAERN Cn1cnc(CNc2nncs2)n1 236148916 344775662 /nfs/dbraw/zinc/77/56/62/344775662.db2.gz MSMIVVAWICKHDP-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN Cn1nc(Cn2cccn2)[nH]c1=S 236151122 344775682 /nfs/dbraw/zinc/77/56/82/344775682.db2.gz OOUFLSKWVFZNTP-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN O=CC(=O)c1cncc(F)c1 236148947 344775685 /nfs/dbraw/zinc/77/56/85/344775685.db2.gz NHULYWDVISHTTB-UHFFFAOYSA-N 0 0 153.112 0.602 10 0 ACAERN N#CNCC[C@H]1CCOC1 236156471 344775865 /nfs/dbraw/zinc/77/58/65/344775865.db2.gz DVPMPARNEOSOBC-ZETCQYMHSA-N 0 0 140.186 0.484 10 0 ACAERN O=c1cncc(-c2ccncc2F)[nH]1 236158667 344775883 /nfs/dbraw/zinc/77/58/83/344775883.db2.gz CWCRPDKJHRVBJZ-UHFFFAOYSA-N 0 0 191.165 0.971 10 0 ACAERN N#CN[C@H]1CCO[C@@H]1C1CC1 236156838 344775886 /nfs/dbraw/zinc/77/58/86/344775886.db2.gz GAWLMMOJMBOWCT-JGVFFNPUSA-N 0 0 152.197 0.625 10 0 ACAERN O=c1cc(-c2ccncc2F)cn[nH]1 236158557 344775887 /nfs/dbraw/zinc/77/58/87/344775887.db2.gz UKQIOOAGKUEDPH-UHFFFAOYSA-N 0 0 191.165 0.971 10 0 ACAERN N#CNCc1cccnn1 236156581 344775898 /nfs/dbraw/zinc/77/58/98/344775898.db2.gz AXOBGOFHSVGSPG-UHFFFAOYSA-N 0 0 134.142 0.047 10 0 ACAERN N#CN[C@H]1CCO[C@H]1C1CC1 236156872 344775899 /nfs/dbraw/zinc/77/58/99/344775899.db2.gz GAWLMMOJMBOWCT-YUMQZZPRSA-N 0 0 152.197 0.625 10 0 ACAERN N#CN[C@@H]1CCO[C@@H]1C1CC1 236156724 344775966 /nfs/dbraw/zinc/77/59/66/344775966.db2.gz GAWLMMOJMBOWCT-HTQZYQBOSA-N 0 0 152.197 0.625 10 0 ACAERN O=Cc1cn(CC(F)F)cn1 236153120 344775989 /nfs/dbraw/zinc/77/59/89/344775989.db2.gz VUHOHVRYDUZZEK-UHFFFAOYSA-N 0 0 160.123 0.961 10 0 ACAERN N#CNCc1ccncn1 236156637 344775994 /nfs/dbraw/zinc/77/59/94/344775994.db2.gz BBJTUJQEKWDGIH-UHFFFAOYSA-N 0 0 134.142 0.047 10 0 ACAERN N#CN[C@@H]1CCO[C@H]1C1CC1 236156769 344776039 /nfs/dbraw/zinc/77/60/39/344776039.db2.gz GAWLMMOJMBOWCT-SFYZADRCSA-N 0 0 152.197 0.625 10 0 ACAERN NC(N)=C(CO)C(F)(F)F 236174660 344776328 /nfs/dbraw/zinc/77/63/28/344776328.db2.gz SODGWEDCNYTKBQ-UWTATZPHSA-N 0 0 156.107 0.093 10 0 ACAERN [NH3+]C1CC(O)(c2ccc(C(=O)[O-])o2)C1 236174589 344776344 /nfs/dbraw/zinc/77/63/44/344776344.db2.gz XULLDTGPOFGPMZ-UHFFFAOYSA-N 0 0 197.190 0.287 10 0 ACAERN Cc1cc(NC#N)n[nH]1 238460204 344807494 /nfs/dbraw/zinc/80/74/94/344807494.db2.gz QOHWDPMPFMKDLL-UHFFFAOYSA-N 0 0 122.131 0.611 10 0 ACAERN N#CNC(=O)c1ccc(F)nc1 236165568 344776422 /nfs/dbraw/zinc/77/64/22/344776422.db2.gz CAZBTWRKUZEWQL-UHFFFAOYSA-N 0 0 165.127 0.432 10 0 ACAERN N#CNC(=O)c1cccnc1F 236174092 344776428 /nfs/dbraw/zinc/77/64/28/344776428.db2.gz SLVPUTWBKOHHMV-UHFFFAOYSA-N 0 0 165.127 0.432 10 0 ACAERN Cn1cnc(Oc2cccc(N)n2)n1 236172412 344776436 /nfs/dbraw/zinc/77/64/36/344776436.db2.gz CPPCPHLULCAQTO-UHFFFAOYSA-N 0 0 191.194 0.585 10 0 ACAERN NC(=S)c1cc(CO)ccc1F 236177587 344776759 /nfs/dbraw/zinc/77/67/59/344776759.db2.gz YAZZMQGOPLFKRL-UHFFFAOYSA-N 0 0 185.223 0.952 10 0 ACAERN Cn1nncc1[C@@H](N)C(F)F 236187061 344776939 /nfs/dbraw/zinc/77/69/39/344776939.db2.gz VVBWCSUPSUXETI-SCSAIBSYSA-N 0 0 162.143 0.080 10 0 ACAERN NC(=O)Nc1ccc(O)cc1N 236193418 344776953 /nfs/dbraw/zinc/77/69/53/344776953.db2.gz RPNNRLPMYSFORA-UHFFFAOYSA-N 0 0 167.168 0.465 10 0 ACAERN NNCC1=CCCCC1 236191802 344776960 /nfs/dbraw/zinc/77/69/60/344776960.db2.gz PISLNDFDCQLJBU-UHFFFAOYSA-N 0 0 126.203 0.950 10 0 ACAERN NC(=O)c1cc(NC2CC2)ncc1N 236189269 344777123 /nfs/dbraw/zinc/77/71/23/344777123.db2.gz LXVNWUZJRRXWMA-UHFFFAOYSA-N 0 0 192.222 0.337 10 0 ACAERN NNCc1ccc(Cl)o1 236195391 344777317 /nfs/dbraw/zinc/77/73/17/344777317.db2.gz VSJXJJNCHNQLCL-UHFFFAOYSA-N 0 0 146.577 0.896 10 0 ACAERN NNCc1ccoc1Cl 236196479 344777476 /nfs/dbraw/zinc/77/74/76/344777476.db2.gz NYTBAFJZHDUAGL-UHFFFAOYSA-N 0 0 146.577 0.896 10 0 ACAERN O=C(OC1COC1)c1ccc(F)nc1 236201992 344777562 /nfs/dbraw/zinc/77/75/62/344777562.db2.gz VCRDADPEVLCZGP-UHFFFAOYSA-N 0 0 197.165 0.776 10 0 ACAERN NC(=O)NC(=O)c1ccoc1Cl 236220183 344777840 /nfs/dbraw/zinc/77/78/40/344777840.db2.gz QYSWGILDJODMCC-UHFFFAOYSA-N 0 0 188.570 0.742 10 0 ACAERN NC(=O)NC(=O)c1ccc(N)cc1F 236219472 344777848 /nfs/dbraw/zinc/77/78/48/344777848.db2.gz SMVXNDSRXZZAIS-UHFFFAOYSA-N 0 0 197.169 0.216 10 0 ACAERN NC(N)=C(CO)C(F)(F)F 236218450 344777895 /nfs/dbraw/zinc/77/78/95/344777895.db2.gz SODGWEDCNYTKBQ-REOHCLBHSA-N 0 0 156.107 0.093 10 0 ACAERN NC(=S)N[C@@H]1CCO[C@@H]1C1CC1 236238177 344778127 /nfs/dbraw/zinc/77/81/27/344778127.db2.gz BICBQRFBWMUGHU-RNFRBKRXSA-N 0 0 186.280 0.387 10 0 ACAERN [NH3+]CCNC(=O)c1cccc([S-])c1 236247040 344778167 /nfs/dbraw/zinc/77/81/67/344778167.db2.gz NWIOCBRXKLFLFW-UHFFFAOYSA-N 0 0 196.275 0.664 10 0 ACAERN NC(=S)N[C@H]1CCO[C@H]1C1CC1 236238482 344778211 /nfs/dbraw/zinc/77/82/11/344778211.db2.gz BICBQRFBWMUGHU-BQBZGAKWSA-N 0 0 186.280 0.387 10 0 ACAERN NC(=S)NCC[C@@H]1CCOC1 236231634 344778215 /nfs/dbraw/zinc/77/82/15/344778215.db2.gz XXBOVCPHRXFKSW-ZCFIWIBFSA-N 0 0 174.269 0.246 10 0 ACAERN NN[C@@H](C1=CCCCC1)c1nc[nH]n1 236240242 344778249 /nfs/dbraw/zinc/77/82/49/344778249.db2.gz PPMSRVQZVBQTSR-QMMMGPOBSA-N 0 0 193.254 0.810 10 0 ACAERN [NH3+]CCNC(=O)c1ccc([S-])cc1 236246821 344778259 /nfs/dbraw/zinc/77/82/59/344778259.db2.gz NVYJQIXIWIGIPC-UHFFFAOYSA-N 0 0 196.275 0.664 10 0 ACAERN NC(=S)N[C@H]1CCO[C@@H]1C1CC1 236238408 344778309 /nfs/dbraw/zinc/77/83/09/344778309.db2.gz BICBQRFBWMUGHU-NKWVEPMBSA-N 0 0 186.280 0.387 10 0 ACAERN NNc1nc(N)c(F)cc1F 236244156 344778333 /nfs/dbraw/zinc/77/83/33/344778333.db2.gz HQDFPQKWJFZKAF-UHFFFAOYSA-N 0 0 160.127 0.228 10 0 ACAERN NNc1[nH]c(=O)c(F)cc1F 236248189 344778374 /nfs/dbraw/zinc/77/83/74/344778374.db2.gz KLFWXGAJWMJEQZ-UHFFFAOYSA-N 0 0 161.111 0.351 10 0 ACAERN NC(=S)N[C@@H]1CCO[C@H]1C1CC1 236238269 344778396 /nfs/dbraw/zinc/77/83/96/344778396.db2.gz BICBQRFBWMUGHU-RQJHMYQMSA-N 0 0 186.280 0.387 10 0 ACAERN NC(=S)[C@@H](CO)C(F)(F)F 236251671 344778689 /nfs/dbraw/zinc/77/86/89/344778689.db2.gz WRNRBMNHGVJHRV-UWTATZPHSA-N 0 0 173.159 0.443 10 0 ACAERN NC(=O)c1c(N)nsc1NC1CC1 236253508 344778767 /nfs/dbraw/zinc/77/87/67/344778767.db2.gz MWMQOWOHZALESX-UHFFFAOYSA-N 0 0 198.251 0.399 10 0 ACAERN [NH3+]CCNC(=O)c1ccccc1[S-] 236257532 344778802 /nfs/dbraw/zinc/77/88/02/344778802.db2.gz JXZFYKOCYCAICM-UHFFFAOYSA-N 0 0 196.275 0.664 10 0 ACAERN [NH3+]CCNc1ncc(F)cc1C(=O)[O-] 236269831 344778916 /nfs/dbraw/zinc/77/89/16/344778916.db2.gz NAIDDHBCIDITBE-UHFFFAOYSA-N 0 0 199.185 0.290 10 0 ACAERN NCc1nnc(NC2CCC2)o1 236277488 344779252 /nfs/dbraw/zinc/77/92/52/344779252.db2.gz SYKCZCVIZKTKMJ-UHFFFAOYSA-N 0 0 168.200 0.493 10 0 ACAERN NC(=O)c1cnc(N)c2ccccc12 236273690 344779332 /nfs/dbraw/zinc/77/93/32/344779332.db2.gz VCAXFWUQLROJML-UHFFFAOYSA-N 0 0 187.202 0.916 10 0 ACAERN NCc1nnc(NC2CCCC2)o1 236277516 344779333 /nfs/dbraw/zinc/77/93/33/344779333.db2.gz RZKUNOURKNJJJN-UHFFFAOYSA-N 0 0 182.227 0.883 10 0 ACAERN NCc1nnc(NC[C@H]2CCCO2)o1 236279209 344779597 /nfs/dbraw/zinc/77/95/97/344779597.db2.gz WZLNSJAOQMRBAY-ZCFIWIBFSA-N 0 0 198.226 0.119 10 0 ACAERN NC(=O)c1cc(N)cnc1Cl 236282509 344779674 /nfs/dbraw/zinc/77/96/74/344779674.db2.gz QDJFBSNQWLPQBY-UHFFFAOYSA-N 0 0 171.587 0.416 10 0 ACAERN NCc1nnc(NC[C@@H]2CCCO2)o1 236278997 344779693 /nfs/dbraw/zinc/77/96/93/344779693.db2.gz WZLNSJAOQMRBAY-LURJTMIESA-N 0 0 198.226 0.119 10 0 ACAERN O=c1ncc(F)c(C2CC2)[nH]1 236278346 344779711 /nfs/dbraw/zinc/77/97/11/344779711.db2.gz PHBPSIGQXKCDQL-UHFFFAOYSA-N 0 0 154.144 0.786 10 0 ACAERN O=c1nc(-c2ccc[nH]2)c(F)c[nH]1 236278771 344779724 /nfs/dbraw/zinc/77/97/24/344779724.db2.gz MDZGPOZDNHFUKJ-UHFFFAOYSA-N 0 0 179.154 0.904 10 0 ACAERN NCc1nnc(NCC2CC2)o1 236277771 344779946 /nfs/dbraw/zinc/77/99/46/344779946.db2.gz JFNOIYFLJZDHGN-UHFFFAOYSA-N 0 0 168.200 0.350 10 0 ACAERN NS(=O)(=O)c1nccc2occc12 236300866 344780125 /nfs/dbraw/zinc/78/01/25/344780125.db2.gz DYZZRQCIHJFKJD-UHFFFAOYSA-N 0 0 198.203 0.475 10 0 ACAERN N[C@H](C1=CCCO1)C(F)F 236299630 344780303 /nfs/dbraw/zinc/78/03/03/344780303.db2.gz SHSTUPYEHJWCHB-RXMQYKEDSA-N 0 0 149.140 0.883 10 0 ACAERN N[C@@H](CO)c1nc2nccnc2s1 236301106 344780311 /nfs/dbraw/zinc/78/03/11/344780311.db2.gz JOOMAOKWVQUMJQ-BYPYZUCNSA-N 0 0 196.235 0.078 10 0 ACAERN N#CNc1ccccc1S(N)(=O)=O 236297256 344780375 /nfs/dbraw/zinc/78/03/75/344780375.db2.gz AQKCAMWGRYBAIJ-UHFFFAOYSA-N 0 0 197.219 0.227 10 0 ACAERN N[C@H](c1cncnc1)C(F)F 236300119 344780419 /nfs/dbraw/zinc/78/04/19/344780419.db2.gz GBLMGYCXCDBQLS-RXMQYKEDSA-N 0 0 159.139 0.742 10 0 ACAERN N[C@@H](C1=CCCO1)C(F)F 236310272 344780687 /nfs/dbraw/zinc/78/06/87/344780687.db2.gz SHSTUPYEHJWCHB-YFKPBYRVSA-N 0 0 149.140 0.883 10 0 ACAERN NO[C@H]1CCCC[C@H]1O 236315376 344780692 /nfs/dbraw/zinc/78/06/92/344780692.db2.gz UIPPNTKJEMBKCX-RITPCOANSA-N 0 0 131.175 0.180 10 0 ACAERN N[C@@H](c1cncnc1)C(F)F 236310651 344780730 /nfs/dbraw/zinc/78/07/30/344780730.db2.gz GBLMGYCXCDBQLS-YFKPBYRVSA-N 0 0 159.139 0.742 10 0 ACAERN NOCc1cncc(F)c1 236314779 344780751 /nfs/dbraw/zinc/78/07/51/344780751.db2.gz IJERARUWGDVILB-UHFFFAOYSA-N 0 0 142.133 0.611 10 0 ACAERN NOCC1(O)CCCCC1 236314278 344780800 /nfs/dbraw/zinc/78/08/00/344780800.db2.gz LTUPBZNVUPZIJI-UHFFFAOYSA-N 0 0 145.202 0.572 10 0 ACAERN NO[C@H]1CCCC[C@@H]1O 236315370 344780862 /nfs/dbraw/zinc/78/08/62/344780862.db2.gz UIPPNTKJEMBKCX-WDSKDSINSA-N 0 0 131.175 0.180 10 0 ACAERN NO[C@@H]1CCCC[C@H]1O 236315271 344780918 /nfs/dbraw/zinc/78/09/18/344780918.db2.gz UIPPNTKJEMBKCX-PHDIDXHHSA-N 0 0 131.175 0.180 10 0 ACAERN NOCC1(O)CCCC1 236314269 344780939 /nfs/dbraw/zinc/78/09/39/344780939.db2.gz ZWOXLBZCCKDIDQ-UHFFFAOYSA-N 0 0 131.175 0.182 10 0 ACAERN NO[C@@H]1CCCC[C@@H]1O 236315265 344780950 /nfs/dbraw/zinc/78/09/50/344780950.db2.gz UIPPNTKJEMBKCX-NTSWFWBYSA-N 0 0 131.175 0.180 10 0 ACAERN N[C@H](CO)c1nc2nccnc2s1 236316392 344781536 /nfs/dbraw/zinc/78/15/36/344781536.db2.gz JOOMAOKWVQUMJQ-SCSAIBSYSA-N 0 0 196.235 0.078 10 0 ACAERN Nc1cc(NCCCO)sn1 236342393 344781726 /nfs/dbraw/zinc/78/17/26/344781726.db2.gz HKAOUYYUGJUDME-UHFFFAOYSA-N 0 0 173.241 0.520 10 0 ACAERN Nc1cc(NCCO)sn1 236342466 344781737 /nfs/dbraw/zinc/78/17/37/344781737.db2.gz GFRZFVFVKNTUGR-UHFFFAOYSA-N 0 0 159.214 0.130 10 0 ACAERN Nc1c(Cl)cnn1-c1cccnn1 236330729 344781826 /nfs/dbraw/zinc/78/18/26/344781826.db2.gz YEGMXAAQKYSLJR-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN N#CNC(=O)c1ccc(N)cc1F 236340438 344781880 /nfs/dbraw/zinc/78/18/80/344781880.db2.gz XQXSMLGRCGFDGV-UHFFFAOYSA-N 0 0 179.154 0.619 10 0 ACAERN Nc1ncccc1[C@@H](O)[C@H](O)C1CC1 236342913 344781882 /nfs/dbraw/zinc/78/18/82/344781882.db2.gz OHQMCWUKQMVDLS-RKDXNWHRSA-N 0 0 194.234 0.468 10 0 ACAERN Nc1ncccc1[C@@H](O)[C@@H](O)C1CC1 236342773 344782020 /nfs/dbraw/zinc/78/20/20/344782020.db2.gz OHQMCWUKQMVDLS-DTWKUNHWSA-N 0 0 194.234 0.468 10 0 ACAERN Nc1ccc(NC(=O)C(F)F)cn1 236349359 344782142 /nfs/dbraw/zinc/78/21/42/344782142.db2.gz OXSIXKXZWOQQFB-UHFFFAOYSA-N 0 0 187.149 0.867 10 0 ACAERN Nc1cc(N2CC[C@H](CO)C2)sn1 236348367 344782152 /nfs/dbraw/zinc/78/21/52/344782152.db2.gz ORUBVMJIZXNNKR-LURJTMIESA-N 0 0 199.279 0.544 10 0 ACAERN Nc1ncccc1[C@H](O)[C@@H](O)C1CC1 236344448 344782167 /nfs/dbraw/zinc/78/21/67/344782167.db2.gz OHQMCWUKQMVDLS-IUCAKERBSA-N 0 0 194.234 0.468 10 0 ACAERN Nc1cc(-c2cc[nH]c(=O)c2)no1 236352767 344782175 /nfs/dbraw/zinc/78/21/75/344782175.db2.gz AQFXWHPQKAAONM-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1cc(N2CC[C@@H](CO)C2)sn1 236348092 344782186 /nfs/dbraw/zinc/78/21/86/344782186.db2.gz ORUBVMJIZXNNKR-ZCFIWIBFSA-N 0 0 199.279 0.544 10 0 ACAERN Nc1cc(-c2ccc(=O)[nH]n2)on1 236352935 344782207 /nfs/dbraw/zinc/78/22/07/344782207.db2.gz MTFGMXNOHAELEB-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1cc(-c2ccc(=O)[nH]c2)no1 236352849 344782209 /nfs/dbraw/zinc/78/22/09/344782209.db2.gz SENRBFBKJURVEZ-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1cc(N2CC[C@H](O)C2)sn1 236348459 344782216 /nfs/dbraw/zinc/78/22/16/344782216.db2.gz HLKRHZUICGPMHW-YFKPBYRVSA-N 0 0 185.252 0.296 10 0 ACAERN Nc1cc(N2CCC[C@H](O)C2)sn1 236346956 344782223 /nfs/dbraw/zinc/78/22/23/344782223.db2.gz VKGIJYNIQMSBIU-LURJTMIESA-N 0 0 199.279 0.686 10 0 ACAERN Nc1cc(N2CC[C@@H](O)C2)sn1 236348212 344782244 /nfs/dbraw/zinc/78/22/44/344782244.db2.gz HLKRHZUICGPMHW-RXMQYKEDSA-N 0 0 185.252 0.296 10 0 ACAERN Nc1cc(N2CCCOCC2)sn1 236345788 344782265 /nfs/dbraw/zinc/78/22/65/344782265.db2.gz FCJYOYWRDHTYBX-UHFFFAOYSA-N 0 0 199.279 0.952 10 0 ACAERN Nc1cc(-c2cc[nH]c(=O)c2)on1 236352781 344782272 /nfs/dbraw/zinc/78/22/72/344782272.db2.gz BXMUKDGSJFEJAC-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1ncccc1[C@H](O)[C@H](O)C1CC1 236344560 344782297 /nfs/dbraw/zinc/78/22/97/344782297.db2.gz OHQMCWUKQMVDLS-BDAKNGLRSA-N 0 0 194.234 0.468 10 0 ACAERN Nc1cc(-c2c[nH]ccc2=O)no1 236351510 344782306 /nfs/dbraw/zinc/78/23/06/344782306.db2.gz QESFONXIPYBSSD-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1cc(Sc2ncc[nH]2)ncn1 236350676 344782309 /nfs/dbraw/zinc/78/23/09/344782309.db2.gz FUFKJWROQWITMF-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1ccc(NCCCO)cc1N 236351234 344782311 /nfs/dbraw/zinc/78/23/11/344782311.db2.gz RRNUJJGLKZXBPW-UHFFFAOYSA-N 0 0 181.239 0.645 10 0 ACAERN Nc1cc(-c2ccc(=O)[nH]c2)on1 236352864 344782331 /nfs/dbraw/zinc/78/23/31/344782331.db2.gz FGGLFBLNHUIYQE-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1cc(-c2c[nH]ccc2=O)n[nH]1 236351453 344782335 /nfs/dbraw/zinc/78/23/35/344782335.db2.gz KNWNGBZJWVWBLL-UHFFFAOYSA-N 0 0 176.179 0.347 10 0 ACAERN Nc1cc(N2CCC[C@@H](O)C2)sn1 236346562 344782340 /nfs/dbraw/zinc/78/23/40/344782340.db2.gz VKGIJYNIQMSBIU-ZCFIWIBFSA-N 0 0 199.279 0.686 10 0 ACAERN Nc1cc(-c2c[nH]ccc2=O)on1 236351517 344782343 /nfs/dbraw/zinc/78/23/43/344782343.db2.gz MFRDXAFLHQYYMY-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1ccc([NH2+]CC(=O)[O-])cc1N 236350385 344782345 /nfs/dbraw/zinc/78/23/45/344782345.db2.gz HKYJPSPWJHZQFO-UHFFFAOYSA-N 0 0 181.195 0.348 10 0 ACAERN Nc1[nH]c(=O)c(F)cc1F 236348430 344782355 /nfs/dbraw/zinc/78/23/55/344782355.db2.gz VYDIZHFUFNYATA-UHFFFAOYSA-N 0 0 146.096 0.648 10 0 ACAERN Nc1cc(N2CCOCC2)sn1 236347427 344782373 /nfs/dbraw/zinc/78/23/73/344782373.db2.gz JGIPIIHTDRHFTA-UHFFFAOYSA-N 0 0 185.252 0.562 10 0 ACAERN Nc1cc(Cl)nc(-n2cncn2)c1 236347016 344782387 /nfs/dbraw/zinc/78/23/87/344782387.db2.gz IGMUCOZMUQHCEF-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cc(-c2ccc(=O)[nH]n2)no1 236352923 344782415 /nfs/dbraw/zinc/78/24/15/344782415.db2.gz SEXLVWVNRQXQGU-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1ccnc(Sc2ncc[nH]2)n1 236359651 344782610 /nfs/dbraw/zinc/78/26/10/344782610.db2.gz HWUKPEXPUWABJY-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1cc(-c2cccc(=O)[nH]2)no1 236355367 344782627 /nfs/dbraw/zinc/78/26/27/344782627.db2.gz GNRAVUXPJVRAET-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1cc(-c2ccc[nH]2)nc(N)n1 236355286 344782650 /nfs/dbraw/zinc/78/26/50/344782650.db2.gz ISYJGMTUKMSAIO-UHFFFAOYSA-N 0 0 175.195 0.636 10 0 ACAERN Nc1cc(-c2cnccn2)nc(N)n1 236358731 344782666 /nfs/dbraw/zinc/78/26/66/344782666.db2.gz FEHWPYYSBFCAAJ-UHFFFAOYSA-N 0 0 188.194 0.098 10 0 ACAERN Nc1nnc(NCC(F)F)o1 236362882 344782672 /nfs/dbraw/zinc/78/26/72/344782672.db2.gz BSPDJYMOMLRSAY-UHFFFAOYSA-N 0 0 164.115 0.329 10 0 ACAERN Nc1ccc(Sc2ncc[nH]2)nn1 236363365 344782686 /nfs/dbraw/zinc/78/26/86/344782686.db2.gz FQVKOZCRHQGHPE-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1c(OC2CCCC2)nc[nH]c1=O 236361764 344782691 /nfs/dbraw/zinc/78/26/91/344782691.db2.gz KWXQLYOGMQFQAQ-UHFFFAOYSA-N 0 0 195.222 0.674 10 0 ACAERN Nc1ncc(F)cc1C(=O)NC1CC1 236359314 344782707 /nfs/dbraw/zinc/78/27/07/344782707.db2.gz AKJJYHOEOMPDAQ-UHFFFAOYSA-N 0 0 195.197 0.695 10 0 ACAERN Nc1cnc(-n2cncn2)c(Cl)c1 236360403 344782715 /nfs/dbraw/zinc/78/27/15/344782715.db2.gz BSFWCZVFQKJQTG-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cc(-c2ccoc2)nc(N)n1 236358117 344782717 /nfs/dbraw/zinc/78/27/17/344782717.db2.gz FWAZZMHVJNBONJ-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN Nc1cc(NC2CC=CC2)nc(N)n1 236355008 344782725 /nfs/dbraw/zinc/78/27/25/344782725.db2.gz AGDAQYXABMTELF-UHFFFAOYSA-N 0 0 191.238 0.772 10 0 ACAERN Nc1cc(-c2cccc(=O)[nH]2)on1 236355379 344782731 /nfs/dbraw/zinc/78/27/31/344782731.db2.gz YMJCHKGEEPPSJL-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN Nc1cc(N)c(F)cc1O 238697371 344819616 /nfs/dbraw/zinc/81/96/16/344819616.db2.gz SIUJIOLLRQGHBV-UHFFFAOYSA-N 0 0 142.133 0.696 10 0 ACAERN Nc1nccnc1Sc1ncc[nH]1 236359170 344782767 /nfs/dbraw/zinc/78/27/67/344782767.db2.gz PLVUWNSQMQCLOP-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1cnc(Sc2ncc[nH]2)nc1 236358811 344782770 /nfs/dbraw/zinc/78/27/70/344782770.db2.gz QSXMNLSFKNBSRN-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1nnc(NCC(F)(F)F)o1 236362864 344782803 /nfs/dbraw/zinc/78/28/03/344782803.db2.gz TVBOFXOPKOFTEO-UHFFFAOYSA-N 0 0 182.105 0.626 10 0 ACAERN Nc1cnc(Sc2ncc[nH]2)cn1 236358792 344782824 /nfs/dbraw/zinc/78/28/24/344782824.db2.gz BSRHWGSWFQJLNX-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1cc(NCc2nc[nH]n2)sn1 236366957 344783019 /nfs/dbraw/zinc/78/30/19/344783019.db2.gz IKJATVAZWWESCJ-UHFFFAOYSA-N 0 0 196.239 0.456 10 0 ACAERN Nc1ncnc(-n2cccn2)c1Cl 236368662 344783031 /nfs/dbraw/zinc/78/30/31/344783031.db2.gz SIHHFBMPTXTQCK-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cnc(Cl)nc1-n1cncn1 236367151 344783035 /nfs/dbraw/zinc/78/30/35/344783035.db2.gz UFXZHKXZZLRNKR-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN Nc1nc(-n2cncn2)c(F)cc1F 236365811 344783037 /nfs/dbraw/zinc/78/30/37/344783037.db2.gz VHXLPQRJLGVIQL-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN Nc1ccc(N2CCCO2)cc1N 236369320 344783046 /nfs/dbraw/zinc/78/30/46/344783046.db2.gz HIAPUOMNYCKWFC-UHFFFAOYSA-N 0 0 179.223 0.993 10 0 ACAERN Nc1ccc(NC2CC(O)C2)cc1N 236365719 344783059 /nfs/dbraw/zinc/78/30/59/344783059.db2.gz GITLZJDLBNXXQE-UHFFFAOYSA-N 0 0 193.250 0.786 10 0 ACAERN Nc1ccc(N2CC[C@@H](O)C2)cc1N 236372950 344783063 /nfs/dbraw/zinc/78/30/63/344783063.db2.gz YGGMCFZVZLBBQS-MRVPVSSYSA-N 0 0 193.250 0.422 10 0 ACAERN Nc1cc(N[C@@H]2CCOC2)sn1 236368327 344783071 /nfs/dbraw/zinc/78/30/71/344783071.db2.gz OLPLDUCWKDXHMD-RXMQYKEDSA-N 0 0 185.252 0.926 10 0 ACAERN Nc1nc(N)nc(-c2cncs2)n1 236371199 344783086 /nfs/dbraw/zinc/78/30/86/344783086.db2.gz LMOPASNIVZGEEX-UHFFFAOYSA-N 0 0 194.223 0.160 10 0 ACAERN Nc1ccc(N2CC[C@H](O)C2)cc1N 236373237 344783095 /nfs/dbraw/zinc/78/30/95/344783095.db2.gz YGGMCFZVZLBBQS-QMMMGPOBSA-N 0 0 193.250 0.422 10 0 ACAERN Nc1cncc(C(=O)NCC2CC2)n1 236364674 344783115 /nfs/dbraw/zinc/78/31/15/344783115.db2.gz YYUVLNPJHKGMNK-UHFFFAOYSA-N 0 0 192.222 0.199 10 0 ACAERN Nc1cc(N[C@H]2CCOC2)sn1 236369002 344783157 /nfs/dbraw/zinc/78/31/57/344783157.db2.gz OLPLDUCWKDXHMD-YFKPBYRVSA-N 0 0 185.252 0.926 10 0 ACAERN Nc1nnc(N2CCCCC2)o1 236375562 344783174 /nfs/dbraw/zinc/78/31/74/344783174.db2.gz CGGYWEXZRMTCLF-UHFFFAOYSA-N 0 0 168.200 0.642 10 0 ACAERN Nc1ncnc(-n2ccnc2)c1Cl 236368692 344783222 /nfs/dbraw/zinc/78/32/22/344783222.db2.gz LRSLLFGJCNYXMX-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cnc(Cl)nc1-n1cccn1 236367072 344783231 /nfs/dbraw/zinc/78/32/31/344783231.db2.gz QJABEQGVGJONKI-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cnc(Cl)nc1-n1ccnc1 236367089 344783239 /nfs/dbraw/zinc/78/32/39/344783239.db2.gz SNDJQTQGUSSAHD-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1nsc(N)c1C(=O)NC1CC1 236371407 344783244 /nfs/dbraw/zinc/78/32/44/344783244.db2.gz VMLBAPIYKNSAEJ-UHFFFAOYSA-N 0 0 198.251 0.200 10 0 ACAERN Nc1[nH]c2c(C(=O)[O-])cc(F)cc2[nH+]1 236366901 344783249 /nfs/dbraw/zinc/78/32/49/344783249.db2.gz XDKRJDPPKBYUPS-UHFFFAOYSA-N 0 0 195.153 0.982 10 0 ACAERN Nc1cncc(Sc2ncc[nH]2)n1 236371105 344783288 /nfs/dbraw/zinc/78/32/88/344783288.db2.gz OOCLHRXBCCHTAM-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1nnc(-c2ccc(Cl)o2)n1N 236382710 344783440 /nfs/dbraw/zinc/78/34/40/344783440.db2.gz WALJQOCZSDVOLV-UHFFFAOYSA-N 0 0 199.601 0.488 10 0 ACAERN Nc1nnc(N[C@@H]2CCSC2)o1 236378806 344783455 /nfs/dbraw/zinc/78/34/55/344783455.db2.gz DBTNRIKSAJLARW-SCSAIBSYSA-N 0 0 186.240 0.569 10 0 ACAERN Nc1nnc(NCc2cncs2)o1 236378589 344783498 /nfs/dbraw/zinc/78/34/98/344783498.db2.gz NHZJWZWLJOYFJJ-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN Nc1nnc(NC[C@H]2CCCO2)o1 236378067 344783502 /nfs/dbraw/zinc/78/35/02/344783502.db2.gz FOGOMBXMPIZQHY-RXMQYKEDSA-N 0 0 184.199 0.243 10 0 ACAERN Nc1nnc(NCc2ccoc2)o1 236378544 344783533 /nfs/dbraw/zinc/78/35/33/344783533.db2.gz SANSBQIBYMPLFK-UHFFFAOYSA-N 0 0 180.167 0.857 10 0 ACAERN Nc1nnc(N[C@H]2CCCOC2)o1 236378893 344783535 /nfs/dbraw/zinc/78/35/35/344783535.db2.gz XHWXGSZQFZTBEO-YFKPBYRVSA-N 0 0 184.199 0.243 10 0 ACAERN Nc1nnc(NCC2CCC2)o1 236377084 344783548 /nfs/dbraw/zinc/78/35/48/344783548.db2.gz ZBOWQIABZHCKCU-UHFFFAOYSA-N 0 0 168.200 0.864 10 0 ACAERN Nc1nnc(NCc2cscn2)o1 236378605 344783571 /nfs/dbraw/zinc/78/35/71/344783571.db2.gz WMEZFAAUUYIVOO-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN Nc1nnc(NC2CC2)o1 236376896 344783575 /nfs/dbraw/zinc/78/35/75/344783575.db2.gz ISURYPXJAVNKCX-UHFFFAOYSA-N 0 0 140.146 0.226 10 0 ACAERN Nc1nnc(NC[C@@H]2CCOC2)o1 236377971 344783578 /nfs/dbraw/zinc/78/35/78/344783578.db2.gz HCMVZHUYSDRRBE-YFKPBYRVSA-N 0 0 184.199 0.100 10 0 ACAERN Nc1nnc(NC2CCC2)o1 236376914 344783579 /nfs/dbraw/zinc/78/35/79/344783579.db2.gz JFTRVALQERWNJC-UHFFFAOYSA-N 0 0 154.173 0.616 10 0 ACAERN Nc1nnc(NC2CCOCC2)o1 236376960 344783594 /nfs/dbraw/zinc/78/35/94/344783594.db2.gz HAHAMJZRKFAANO-UHFFFAOYSA-N 0 0 184.199 0.243 10 0 ACAERN Nc1nnc(NCc2ccon2)o1 236378556 344783605 /nfs/dbraw/zinc/78/36/05/344783605.db2.gz GSLXQAIJWAQNSZ-UHFFFAOYSA-N 0 0 181.155 0.252 10 0 ACAERN Nc1ccc(-c2nc(N)n[nH]2)c(F)c1 236376847 344783611 /nfs/dbraw/zinc/78/36/11/344783611.db2.gz WFIZQSNVIJUNCS-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN Nc1nnc(NC[C@@H]2CCCO2)o1 236377901 344783618 /nfs/dbraw/zinc/78/36/18/344783618.db2.gz FOGOMBXMPIZQHY-YFKPBYRVSA-N 0 0 184.199 0.243 10 0 ACAERN Nc1nnc(NCC2CC2)o1 236377072 344783622 /nfs/dbraw/zinc/78/36/22/344783622.db2.gz WDUKVTQEFQGGGM-UHFFFAOYSA-N 0 0 154.173 0.474 10 0 ACAERN Nc1nnc(-c2cc[nH]c(=O)c2)o1 236382239 344783637 /nfs/dbraw/zinc/78/36/37/344783637.db2.gz FUHRTUFBURRGNP-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1nnc(-c2ccc(=O)[nH]c2)s1 236382270 344783638 /nfs/dbraw/zinc/78/36/38/344783638.db2.gz VFCRFJPRGRCCOH-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN Nc1nnc(NCc2nccs2)o1 236378616 344783643 /nfs/dbraw/zinc/78/36/43/344783643.db2.gz PBWQJHQIZWEZFQ-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN Nc1nnc(-c2ccc(=O)[nH]c2)o1 236382262 344783651 /nfs/dbraw/zinc/78/36/51/344783651.db2.gz KHWYESHDYOGCTJ-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1nnc(NCC2CCOCC2)o1 236377125 344783653 /nfs/dbraw/zinc/78/36/53/344783653.db2.gz FMSQADGQQQKPLX-UHFFFAOYSA-N 0 0 198.226 0.490 10 0 ACAERN Nc1nnc(N2CCSCC2)o1 236376031 344783657 /nfs/dbraw/zinc/78/36/57/344783657.db2.gz IXNKWOZBXITUNU-UHFFFAOYSA-N 0 0 186.240 0.205 10 0 ACAERN Nc1nnc(N[C@@H]2CCCOC2)o1 236378734 344783661 /nfs/dbraw/zinc/78/36/61/344783661.db2.gz XHWXGSZQFZTBEO-RXMQYKEDSA-N 0 0 184.199 0.243 10 0 ACAERN Nc1nnc(NC[C@H]2CCOC2)o1 236378115 344783687 /nfs/dbraw/zinc/78/36/87/344783687.db2.gz HCMVZHUYSDRRBE-RXMQYKEDSA-N 0 0 184.199 0.100 10 0 ACAERN Nc1nnc(-c2c[nH]ccc2=O)o1 236381653 344783689 /nfs/dbraw/zinc/78/36/89/344783689.db2.gz NLGIDZBIQLIMIY-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1nnc(-c2c[nH]ccc2=O)s1 236381662 344783691 /nfs/dbraw/zinc/78/36/91/344783691.db2.gz YLDSAYAVQACCAE-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN Nc1nnc(N[C@H]2CCSC2)o1 236378949 344783701 /nfs/dbraw/zinc/78/37/01/344783701.db2.gz DBTNRIKSAJLARW-BYPYZUCNSA-N 0 0 186.240 0.569 10 0 ACAERN Nc1cc(N)cc(-c2nc[nH]n2)c1 236386466 344783753 /nfs/dbraw/zinc/78/37/53/344783753.db2.gz PVYWQXOVVRDBIR-UHFFFAOYSA-N 0 0 175.195 0.636 10 0 ACAERN Nc1cc(N)cc(-c2ncno2)c1 236386477 344783762 /nfs/dbraw/zinc/78/37/62/344783762.db2.gz XOBTZANLNPFUFY-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN Nc1nccc(Nn2cccc2)n1 236386577 344783795 /nfs/dbraw/zinc/78/37/95/344783795.db2.gz GHDIIIKRCJAKSH-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN Nc1noc(-c2c[nH]ccc2=O)n1 236386021 344783881 /nfs/dbraw/zinc/78/38/81/344783881.db2.gz NCIZYFQCEPVZAE-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1nccc(NCc2c[nH]cn2)n1 236386066 344783896 /nfs/dbraw/zinc/78/38/96/344783896.db2.gz RDUTZTMWZSLBQJ-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Nc1noc(-c2cccc(=O)[nH]2)n1 236391858 344783913 /nfs/dbraw/zinc/78/39/13/344783913.db2.gz CQOJWMUEVOZPGJ-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1nncc(-c2cncc(F)c2)n1 236383926 344783946 /nfs/dbraw/zinc/78/39/46/344783946.db2.gz NZRUMXMHSURJQU-UHFFFAOYSA-N 0 0 191.169 0.655 10 0 ACAERN Nc1nccc(Sc2ncc[nH]2)n1 236386885 344783959 /nfs/dbraw/zinc/78/39/59/344783959.db2.gz QQVKUFIRDWZDBJ-UHFFFAOYSA-N 0 0 193.235 0.933 10 0 ACAERN Nc1noc(-c2cc[nH]c(=O)c2)n1 236388704 344783975 /nfs/dbraw/zinc/78/39/75/344783975.db2.gz QJOZDFSBARAHLJ-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN O=C(CC1OCCO1)c1cnccn1 236395657 344783985 /nfs/dbraw/zinc/78/39/85/344783985.db2.gz NONLRHXQVKESBS-UHFFFAOYSA-N 0 0 194.190 0.422 10 0 ACAERN Nc1noc(-c2ccc(=O)[nH]c2)n1 236388946 344783989 /nfs/dbraw/zinc/78/39/89/344783989.db2.gz QNUROLQQNZUTTP-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN Nc1nnc(-c2cncs2)o1 236383683 344783996 /nfs/dbraw/zinc/78/39/96/344783996.db2.gz SYMFRKXSVUIXSD-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Nc1nnc(-c2cccc(=O)[nH]2)s1 236383130 344784007 /nfs/dbraw/zinc/78/40/07/344784007.db2.gz VXLDCLDJHYERPD-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN Nc1nnc(N2C[C@@H]3CC[C@H](C2)O3)o1 236395143 344784014 /nfs/dbraw/zinc/78/40/14/344784014.db2.gz NCRTZBPJHHSWHX-OLQVQODUSA-N 0 0 196.210 0.019 10 0 ACAERN Nc1cc(N)cc(-c2nc(N)n[nH]2)c1 236386341 344784020 /nfs/dbraw/zinc/78/40/20/344784020.db2.gz YPQWFEJXVLSIAE-UHFFFAOYSA-N 0 0 190.210 0.218 10 0 ACAERN Nc1nnc(-c2cccc(=O)[nH]2)o1 236383119 344784026 /nfs/dbraw/zinc/78/40/26/344784026.db2.gz GYWIKROKXKCLKS-UHFFFAOYSA-N 0 0 178.151 0.007 10 0 ACAERN NN1C(=S)N=NC1c1cncs1 236385345 344784050 /nfs/dbraw/zinc/78/40/50/344784050.db2.gz JOSALSIJECGYQJ-UHFFFAOYSA-N 0 0 199.264 0.404 10 0 ACAERN O=C(CC1OCCO1)c1cncnc1 236395666 344784053 /nfs/dbraw/zinc/78/40/53/344784053.db2.gz DFKDXTVZAJCLST-UHFFFAOYSA-N 0 0 194.190 0.422 10 0 ACAERN Nc1nnc(-c2ccoc2Cl)n1N 236383554 344784058 /nfs/dbraw/zinc/78/40/58/344784058.db2.gz DTJXZBCVBIEQDV-UHFFFAOYSA-N 0 0 199.601 0.488 10 0 ACAERN O=C1CN=C(c2cscn2)N1 236405120 344784225 /nfs/dbraw/zinc/78/42/25/344784225.db2.gz LHRVGZDOBGUUAH-UHFFFAOYSA-N 0 0 167.193 0.020 10 0 ACAERN O=C1CN=C(c2ccsc2)N1 236405104 344784237 /nfs/dbraw/zinc/78/42/37/344784237.db2.gz YFTLZCQLICDZJC-UHFFFAOYSA-N 0 0 166.205 0.625 10 0 ACAERN O=C1CCN(CC[C@H]2CCOC2)C1=O 236406005 344784262 /nfs/dbraw/zinc/78/42/62/344784262.db2.gz BSYJEAJLXAAQGU-QMMMGPOBSA-N 0 0 197.234 0.214 10 0 ACAERN O=C(NC1CC1)c1c[nH]ccc1=O 236403635 344784271 /nfs/dbraw/zinc/78/42/71/344784271.db2.gz YYAXCIGVAGNZDF-UHFFFAOYSA-N 0 0 178.191 0.267 10 0 ACAERN O=C1CN(CC2(C3CC3)CC2)C(=O)N1 236405041 344784274 /nfs/dbraw/zinc/78/42/74/344784274.db2.gz HGTSRFYJXYDQDJ-UHFFFAOYSA-N 0 0 194.234 0.728 10 0 ACAERN O=C1CCN(CC[C@@H]2CCOC2)C1=O 236405949 344784281 /nfs/dbraw/zinc/78/42/81/344784281.db2.gz BSYJEAJLXAAQGU-MRVPVSSYSA-N 0 0 197.234 0.214 10 0 ACAERN O=C1CC(=O)N(CC2(C3CC3)CC2)C1 236405021 344784297 /nfs/dbraw/zinc/78/42/97/344784297.db2.gz XVUIRIRHKQYRND-UHFFFAOYSA-N 0 0 193.246 0.978 10 0 ACAERN O=C(NC1CCC1)c1c[nH]ccc1=O 236405169 344784377 /nfs/dbraw/zinc/78/43/77/344784377.db2.gz UIIUKWFEBGRMDP-UHFFFAOYSA-N 0 0 192.218 0.657 10 0 ACAERN O=C1CCN(CC2(C3CC3)CC2)C1=O 236403000 344784450 /nfs/dbraw/zinc/78/44/50/344784450.db2.gz UDSJUGPMYSAJAS-UHFFFAOYSA-N 0 0 193.246 0.978 10 0 ACAERN O=C(NC1COC1)c1cncs1 236397469 344784467 /nfs/dbraw/zinc/78/44/67/344784467.db2.gz JRHYGJDCGFYEGD-UHFFFAOYSA-N 0 0 184.220 0.272 10 0 ACAERN O=C1CCN(Cc2cccnn2)CC1 236406442 344784741 /nfs/dbraw/zinc/78/47/41/344784741.db2.gz CRVVNKWWUIMIDN-UHFFFAOYSA-N 0 0 191.234 0.642 10 0 ACAERN O=C1NCCN1CC[C@@H]1CCOC1 236411056 344784746 /nfs/dbraw/zinc/78/47/46/344784746.db2.gz COFCHLHHQAYTNE-MRVPVSSYSA-N 0 0 184.239 0.438 10 0 ACAERN O=C1NCCN1Cc1ccncn1 236411210 344784763 /nfs/dbraw/zinc/78/47/63/344784763.db2.gz BQOTUGKVNGUDIF-UHFFFAOYSA-N 0 0 178.195 0.002 10 0 ACAERN O=c1cc(-c2ccc[nH]2)nc[nH]1 236412226 344784765 /nfs/dbraw/zinc/78/47/65/344784765.db2.gz ZRUVUMDHFWJZRN-UHFFFAOYSA-N 0 0 161.164 0.765 10 0 ACAERN O=C1CCN(Cc2cccnn2)C1 236406419 344784769 /nfs/dbraw/zinc/78/47/69/344784769.db2.gz ZOFFZQSJZWPESX-UHFFFAOYSA-N 0 0 177.207 0.251 10 0 ACAERN O=C1NCCN1[C@H]1CCO[C@H]1C1CC1 236411320 344784783 /nfs/dbraw/zinc/78/47/83/344784783.db2.gz ZTMCOUDRLPQFIU-IUCAKERBSA-N 0 0 196.250 0.579 10 0 ACAERN O=c1cc(Oc2cccnc2)nc[nH]1 236412180 344784792 /nfs/dbraw/zinc/78/47/92/344784792.db2.gz ATYSQHHRRHMTOT-UHFFFAOYSA-N 0 0 189.174 0.957 10 0 ACAERN O=C1NCCN1[C@@H]1CCO[C@H]1C1CC1 236411260 344784799 /nfs/dbraw/zinc/78/47/99/344784799.db2.gz ZTMCOUDRLPQFIU-BDAKNGLRSA-N 0 0 196.250 0.579 10 0 ACAERN O=c1cc(-c2cccnc2)cn[nH]1 236412254 344784818 /nfs/dbraw/zinc/78/48/18/344784818.db2.gz JFELBYULMQUONW-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O=Cc1cncn1Cc1cccnn1 236409973 344784821 /nfs/dbraw/zinc/78/48/21/344784821.db2.gz ZSZJXPCKOSXEAN-UHFFFAOYSA-N 0 0 188.190 0.534 10 0 ACAERN O=c1[nH]nc(Cc2cccnc2)s1 236407535 344784824 /nfs/dbraw/zinc/78/48/24/344784824.db2.gz GZHLQSUNUJDZMT-UHFFFAOYSA-N 0 0 193.231 0.817 10 0 ACAERN O=C1NCCN1[C@@H]1CCO[C@@H]1C1CC1 236411255 344784840 /nfs/dbraw/zinc/78/48/40/344784840.db2.gz ZTMCOUDRLPQFIU-RKDXNWHRSA-N 0 0 196.250 0.579 10 0 ACAERN O=c1cc(-c2ccc[nH]2)cn[nH]1 236412218 344784848 /nfs/dbraw/zinc/78/48/48/344784848.db2.gz DZMOAOKVSGJSDS-UHFFFAOYSA-N 0 0 161.164 0.765 10 0 ACAERN O=C1NCCN1[C@H]1CCO[C@@H]1C1CC1 236411316 344784851 /nfs/dbraw/zinc/78/48/51/344784851.db2.gz ZTMCOUDRLPQFIU-DTWKUNHWSA-N 0 0 196.250 0.579 10 0 ACAERN O=c1cc(OC[C@H]2CCOC2)nc[nH]1 236412121 344784859 /nfs/dbraw/zinc/78/48/59/344784859.db2.gz PPALVBJFZJCVOM-ZETCQYMHSA-N 0 0 196.206 0.185 10 0 ACAERN O=C1NCCN1CC[C@H]1CCOC1 236411069 344784878 /nfs/dbraw/zinc/78/48/78/344784878.db2.gz COFCHLHHQAYTNE-QMMMGPOBSA-N 0 0 184.239 0.438 10 0 ACAERN O=C1CCN(Cc2ccncn2)C1 236406511 344784879 /nfs/dbraw/zinc/78/48/79/344784879.db2.gz FKTMJLWRCCZDMZ-UHFFFAOYSA-N 0 0 177.207 0.251 10 0 ACAERN O=c1cc(OC[C@@H]2CCOC2)nc[nH]1 236412084 344784912 /nfs/dbraw/zinc/78/49/12/344784912.db2.gz PPALVBJFZJCVOM-SSDOTTSWSA-N 0 0 196.206 0.185 10 0 ACAERN O=c1[nH]nc(-c2ccc[nH]2)s1 236408232 344784921 /nfs/dbraw/zinc/78/49/21/344784921.db2.gz ZIEVVMRTKRLWJZ-UHFFFAOYSA-N 0 0 167.193 0.827 10 0 ACAERN O=c1[nH]nc(-c2cccnc2)s1 236408309 344784933 /nfs/dbraw/zinc/78/49/33/344784933.db2.gz SSPOAGRTQKBALF-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN O=C1NCCN1Cc1cccnn1 236411203 344784939 /nfs/dbraw/zinc/78/49/39/344784939.db2.gz RZODNFAYDWADKG-UHFFFAOYSA-N 0 0 178.195 0.002 10 0 ACAERN O=c1[nH]nc(-c2cncnc2)s1 236408416 344784945 /nfs/dbraw/zinc/78/49/45/344784945.db2.gz UCCHLCCYIXJLCT-UHFFFAOYSA-N 0 0 180.192 0.288 10 0 ACAERN O=c1[nH]nc(-c2ccccn2)s1 236408292 344784950 /nfs/dbraw/zinc/78/49/50/344784950.db2.gz YPVDMIMVMCCCEX-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN O=C1CCOC[C@@H]1[C@@H]1CCOC1 236413136 344785182 /nfs/dbraw/zinc/78/51/82/344785182.db2.gz NFCWCHIJGKBKKN-HTQZYQBOSA-N 0 0 170.208 0.629 10 0 ACAERN O=c1cncc(Cc2cccnc2)[nH]1 236414367 344785187 /nfs/dbraw/zinc/78/51/87/344785187.db2.gz WETISRJKPBBGDJ-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN O=C1C[C@H](Nc2cc[nH+]cc2)CN1 236414158 344785200 /nfs/dbraw/zinc/78/52/00/344785200.db2.gz FXVROVLWIALDBQ-QMMMGPOBSA-N 0 0 177.207 0.382 10 0 ACAERN O=c1cc(-c2cncnc2)cn[nH]1 236412315 344785233 /nfs/dbraw/zinc/78/52/33/344785233.db2.gz GUKZWNNZUKHKMW-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN O=c1cc(-c2cncnc2)nc[nH]1 236412321 344785261 /nfs/dbraw/zinc/78/52/61/344785261.db2.gz XKWLEWGYDSKXMQ-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN O=C1CCOC[C@@H]1[C@H]1CCOC1 236413215 344785280 /nfs/dbraw/zinc/78/52/80/344785280.db2.gz NFCWCHIJGKBKKN-JGVFFNPUSA-N 0 0 170.208 0.629 10 0 ACAERN O=c1cncc(-c2ccc[nH]2)[nH]1 236414385 344785290 /nfs/dbraw/zinc/78/52/90/344785290.db2.gz JRIJKFQGPUPQES-UHFFFAOYSA-N 0 0 161.164 0.765 10 0 ACAERN O=C1CCOC[C@H]1[C@H]1CCOC1 236414448 344785318 /nfs/dbraw/zinc/78/53/18/344785318.db2.gz NFCWCHIJGKBKKN-YUMQZZPRSA-N 0 0 170.208 0.629 10 0 ACAERN O=C1CCOC[C@H]1[C@@H]1CCOC1 236414397 344785335 /nfs/dbraw/zinc/78/53/35/344785335.db2.gz NFCWCHIJGKBKKN-SFYZADRCSA-N 0 0 170.208 0.629 10 0 ACAERN O=Cc1nc2nccnc2s1 236420682 344785557 /nfs/dbraw/zinc/78/55/57/344785557.db2.gz YBQIGIXTIZRWTH-UHFFFAOYSA-N 0 0 165.177 0.899 10 0 ACAERN O=C([O-])C1([NH2+]C2CC2)CC1 236418157 344785565 /nfs/dbraw/zinc/78/55/65/344785565.db2.gz SREMSSPCQOZCFU-UHFFFAOYSA-N 0 0 141.170 0.356 10 0 ACAERN O=CNCC1(C2CC2)CC1 236418398 344785572 /nfs/dbraw/zinc/78/55/72/344785572.db2.gz ZXRNSUUCFKOMCP-UHFFFAOYSA-N 0 0 139.198 0.923 10 0 ACAERN O=CNCC[C@@H]1CCOC1 236418478 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238153055 344794003 /nfs/dbraw/zinc/79/40/03/344794003.db2.gz RCFIPCYFXWSYMB-UHFFFAOYSA-N 0 0 180.207 0.968 10 0 ACAERN CC(C)CN1C(=O)N[C@H](C)C1=O 238149508 344794183 /nfs/dbraw/zinc/79/41/83/344794183.db2.gz FZKOQPRHGVZCCE-ZCFIWIBFSA-N 0 0 170.212 0.583 10 0 ACAERN CC(C)CNc1ncnc(N)n1 238142990 344794253 /nfs/dbraw/zinc/79/42/53/344794253.db2.gz UDHJXTLHAOMYKM-UHFFFAOYSA-N 0 0 167.216 0.522 10 0 ACAERN CC(C)C[C@]1(C)NC(=O)CC1=O 238164763 344794376 /nfs/dbraw/zinc/79/43/76/344794376.db2.gz MVLVXSKFBJRHLY-VIFPVBQESA-N 0 0 169.224 0.880 10 0 ACAERN CC(C)[C@H]1COC(C=O)=N1 238165312 344794582 /nfs/dbraw/zinc/79/45/82/344794582.db2.gz XEKPIFJHHICEAC-ZCFIWIBFSA-N 0 0 141.170 0.639 10 0 ACAERN CCC(CC)NC(=S)NCCO 238175679 344794856 /nfs/dbraw/zinc/79/48/56/344794856.db2.gz RFSPQOPIBNDHEY-UHFFFAOYSA-N 0 0 190.312 0.631 10 0 ACAERN CC1(CSCCO)COC1 238173922 344794902 /nfs/dbraw/zinc/79/49/02/344794902.db2.gz BRBWCJCJBVSHGO-UHFFFAOYSA-N 0 0 162.254 0.748 10 0 ACAERN CC(C)C[C@@]1(C)NC(=O)CC1=O 238170755 344794922 /nfs/dbraw/zinc/79/49/22/344794922.db2.gz MVLVXSKFBJRHLY-SECBINFHSA-N 0 0 169.224 0.880 10 0 ACAERN CCC(=O)CCC(=O)CCO 238195546 344795218 /nfs/dbraw/zinc/79/52/18/344795218.db2.gz AEKIDIPTUHMSLG-UHFFFAOYSA-N 0 0 158.197 0.697 10 0 ACAERN CC1(C)CC(=O)N(c2nc[nH]n2)C1=O 238200129 344795294 /nfs/dbraw/zinc/79/52/94/344795294.db2.gz BFQOVIKHGKJYLY-UHFFFAOYSA-N 0 0 194.194 0.094 10 0 ACAERN CC(C)[C@@](C)(CO)COC(N)=O 238194446 344795384 /nfs/dbraw/zinc/79/53/84/344795384.db2.gz WHLLKVRZKILPFW-QMMMGPOBSA-N 0 0 175.228 0.736 10 0 ACAERN CC(C)c1nccc([C@@H](O)C[NH3+])n1 238185030 344795397 /nfs/dbraw/zinc/79/53/97/344795397.db2.gz YDFPMZSPLDWQDW-QMMMGPOBSA-N 0 0 181.239 0.592 10 0 ACAERN CC(C)C(C)(C)N1CC(=O)NC1=O 238206664 344795697 /nfs/dbraw/zinc/79/56/97/344795697.db2.gz ZDKCNNUVYZWDIY-UHFFFAOYSA-N 0 0 184.239 0.973 10 0 ACAERN CC(C)[C@]1(C)OC(=O)[N-]C1=O 238208869 344795803 /nfs/dbraw/zinc/79/58/03/344795803.db2.gz OPUHZVCCZBIFET-ZETCQYMHSA-N 0 0 157.169 0.668 10 0 ACAERN 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/nfs/dbraw/zinc/79/91/42/344799142.db2.gz WUOJNYLIWHYROF-UHFFFAOYSA-N 0 0 198.178 0.115 10 0 in-vitro ACAERN CC(O)=CC(=O)CC(=O)N(C)C 238298004 344799407 /nfs/dbraw/zinc/79/94/07/344799407.db2.gz VFNZHADPMOYWKE-UHFFFAOYSA-N 0 0 171.196 0.013 10 0 ACAERN CCOC(=O)c1cnc2n1CCOC2 238296461 344799411 /nfs/dbraw/zinc/79/94/11/344799411.db2.gz JHTJLIGSYLQPQC-UHFFFAOYSA-N 0 0 196.206 0.590 10 0 ACAERN CC[C@@H](C)Nc1ncnc(N)n1 238298980 344799508 /nfs/dbraw/zinc/79/95/08/344799508.db2.gz SCIZVPWVNQZBKL-RXMQYKEDSA-N 0 0 167.216 0.664 10 0 ACAERN C=CC(=O)N[C@H](CC)C(=O)OC 238293951 344799517 /nfs/dbraw/zinc/79/95/17/344799517.db2.gz SZOQBEJHJNYKQP-ZCFIWIBFSA-N 0 0 171.196 0.240 10 0 ACAERN CCc1ccc2n1CC(=O)NC2 238294220 344799589 /nfs/dbraw/zinc/79/95/89/344799589.db2.gz JWOTWLBUDSIRKH-UHFFFAOYSA-N 0 0 164.208 0.680 10 0 ACAERN CN1C[C@@H](C(N)=O)Cc2ccccc21 238316388 344800100 /nfs/dbraw/zinc/80/01/00/344800100.db2.gz PBFYOZIVHDGBHU-VIFPVBQESA-N 0 0 190.246 0.780 10 0 ACAERN CN(C)c1cnc(CO)nc1 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344802064 /nfs/dbraw/zinc/80/20/64/344802064.db2.gz VUUJLSGQDQONDY-XVMARJQXSA-N 0 0 189.280 0.641 10 0 ACAERN CNc1c2ncnc-2ncn1C 238346795 344802283 /nfs/dbraw/zinc/80/22/83/344802283.db2.gz FBCZTJMWPVZSJV-UHFFFAOYSA-N 0 0 163.184 0.357 10 0 in-vitro ACAERN COc1cncc(CO)c1C 238345933 344802327 /nfs/dbraw/zinc/80/23/27/344802327.db2.gz KIMIVOMKHOAEDE-UHFFFAOYSA-N 0 0 153.181 0.891 10 0 ACAERN COc1cc(F)c(C(N)=O)c(OC)c1 238345786 344802380 /nfs/dbraw/zinc/80/23/80/344802380.db2.gz KPVBXIVLNPJAHU-UHFFFAOYSA-N 0 0 199.181 0.942 10 0 ACAERN COc1cc(F)cc(C(N)=O)c1OC 238351080 344802674 /nfs/dbraw/zinc/80/26/74/344802674.db2.gz QHRMBBDCYAOQOF-UHFFFAOYSA-N 0 0 199.181 0.942 10 0 ACAERN CON1CCC(=O)[C@@H](C)C1 238352289 344802827 /nfs/dbraw/zinc/80/28/27/344802827.db2.gz CELNWRNSIVKAPF-LURJTMIESA-N 0 0 143.186 0.459 10 0 ACAERN CON(C)Cc1c[nH]cn1 238350128 344802840 /nfs/dbraw/zinc/80/28/40/344802840.db2.gz GDOJOZPPGLHYTI-UHFFFAOYSA-N 0 0 141.174 0.403 10 0 ACAERN COc1cc(F)cc(C(N)=O)c1 238351027 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/nfs/dbraw/zinc/80/35/11/344803511.db2.gz NMBKRJNQMJNBGG-UHFFFAOYSA-N 0 0 158.182 0.251 10 0 ACAERN CSCCc1ncc[nH]c1=O 238368166 344803540 /nfs/dbraw/zinc/80/35/40/344803540.db2.gz UMUZHQIRYNNWAI-UHFFFAOYSA-N 0 0 170.237 0.675 10 0 ACAERN COC(=O)c1sc(C)nc1N 238369799 344803552 /nfs/dbraw/zinc/80/35/52/344803552.db2.gz DXJPHSBWTYANDU-UHFFFAOYSA-N 0 0 172.209 0.820 10 0 ACAERN COC(=O)c1cc(O)cc(N)c1F 238372880 344803567 /nfs/dbraw/zinc/80/35/67/344803567.db2.gz MKZKMGPGQISAQE-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COc1c(CO)ccnc1C 238371533 344803609 /nfs/dbraw/zinc/80/36/09/344803609.db2.gz JBIOXMTUBBEJKM-UHFFFAOYSA-N 0 0 153.181 0.891 10 0 ACAERN CO[C@H]1C[C@H]1C(C)=O 238368740 344803661 /nfs/dbraw/zinc/80/36/61/344803661.db2.gz DZPZZOWOSIQAFV-WDSKDSINSA-N 0 0 114.144 0.610 10 0 ACAERN C[C@@H](CO)[C@@H]1CCCC1=O 238378710 344803909 /nfs/dbraw/zinc/80/39/09/344803909.db2.gz QDROFPMUDAWVOD-BQBZGAKWSA-N 0 0 142.198 0.984 10 0 ACAERN COc1cncc([C@@H]2CNC(=O)C2)c1 238375909 344803923 /nfs/dbraw/zinc/80/39/23/344803923.db2.gz XIQASAXOWZWJCD-QMMMGPOBSA-N 0 0 192.218 0.694 10 0 ACAERN C[C@@H](CO)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 238373380 344803941 /nfs/dbraw/zinc/80/39/41/344803941.db2.gz AKQGZGAYQBDNGT-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN COc1ccc(=O)[nH]c1F 238383503 344804354 /nfs/dbraw/zinc/80/43/54/344804354.db2.gz WYYNFWXJHWTYPN-UHFFFAOYSA-N 0 0 143.117 0.935 10 0 ACAERN COC[C@@H]1C(=O)C[C@H]1C(=O)OC 238387315 344804532 /nfs/dbraw/zinc/80/45/32/344804532.db2.gz SOQFETSMHDYSAL-RITPCOANSA-N 0 0 172.180 0.011 10 0 ACAERN CC(=O)CCN1C[C@@H](C)OC1=O 238389110 344804535 /nfs/dbraw/zinc/80/45/35/344804535.db2.gz NRJYXKNVLQLVSI-SSDOTTSWSA-N 0 0 171.196 0.806 10 0 ACAERN CS[C@@H]1COC[C@H]1O 238388146 344804538 /nfs/dbraw/zinc/80/45/38/344804538.db2.gz ATVYTDNUOBDOAH-RFZPGFLSSA-N 0 0 134.200 0.109 10 0 ACAERN CS(=O)(=O)c1cnc(N)c(F)c1 238388333 344804560 /nfs/dbraw/zinc/80/45/60/344804560.db2.gz VMIMNWAGNVXTAR-UHFFFAOYSA-N 0 0 190.199 0.206 10 0 ACAERN COc1ccc(N2C[C@@H](O)ON2)cc1 238386349 344804579 /nfs/dbraw/zinc/80/45/79/344804579.db2.gz OZCFCJISVSFMHU-VIFPVBQESA-N 0 0 196.206 0.270 10 0 ACAERN CSc1nc(N)c2[nH]c(C)nc2n1 238388153 344804588 /nfs/dbraw/zinc/80/45/88/344804588.db2.gz HHSBEMVOZMRUGM-UHFFFAOYSA-N 0 0 195.251 0.965 10 0 ACAERN COc1ccc(N2C[C@H](O)ON2)cc1 238386397 344804609 /nfs/dbraw/zinc/80/46/09/344804609.db2.gz OZCFCJISVSFMHU-SECBINFHSA-N 0 0 196.206 0.270 10 0 ACAERN CS[C@@H]1COC[C@@H]1O 238388114 344804611 /nfs/dbraw/zinc/80/46/11/344804611.db2.gz ATVYTDNUOBDOAH-CRCLSJGQSA-N 0 0 134.200 0.109 10 0 ACAERN COC[C@@H]1C(=O)C[C@@H]1C(=O)OC 238386863 344804625 /nfs/dbraw/zinc/80/46/25/344804625.db2.gz SOQFETSMHDYSAL-WDSKDSINSA-N 0 0 172.180 0.011 10 0 ACAERN COc1ccc(OC)c(C(N)=O)c1F 238385784 344804664 /nfs/dbraw/zinc/80/46/64/344804664.db2.gz QTAFGSQYERBLLO-UHFFFAOYSA-N 0 0 199.181 0.942 10 0 ACAERN CSc1nc2c(c(=O)[nH]1)CCN2 238388592 344804690 /nfs/dbraw/zinc/80/46/90/344804690.db2.gz WBGNMEQOGZGDJL-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/80/61/48/344806148.db2.gz RSVVAUVOCRUOGI-UHFFFAOYSA-N 0 0 154.169 0.565 10 0 ACAERN C[C@@H]1CCC[C@H]([NH3+])[C@@H]1C(=O)[O-] 238419312 344806169 /nfs/dbraw/zinc/80/61/69/344806169.db2.gz VDMMWBZMXKLCPH-DSYKOEDSSA-N 0 0 157.213 0.835 10 0 ACAERN COc1nnc(NC(C)=O)s1 238438775 344806728 /nfs/dbraw/zinc/80/67/28/344806728.db2.gz UPQRJMMTIKIEGH-UHFFFAOYSA-N 0 0 173.197 0.505 10 0 ACAERN COc1c(N)cncc1F 238428168 344806389 /nfs/dbraw/zinc/80/63/89/344806389.db2.gz ILPMQXWJHMEHKW-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN COc1ncccc1CC(N)=O 238429859 344806400 /nfs/dbraw/zinc/80/64/00/344806400.db2.gz WOUGFDKQCBUCLX-UHFFFAOYSA-N 0 0 166.180 0.118 10 0 ACAERN C[C@H](O)CC[C@@H]1CC[C@@H](CO)O1 238434897 344806480 /nfs/dbraw/zinc/80/64/80/344806480.db2.gz CEXRRWLXQRCHAW-YIZRAAEISA-N 0 0 174.240 0.687 10 0 ACAERN C[C@@H]1C[C@@H]1c1cc(=O)[nH][nH]1 238434451 344806481 /nfs/dbraw/zinc/80/64/81/344806481.db2.gz QHJSJSDHOXSYBC-UHNVWZDZSA-N 0 0 138.170 0.518 10 0 ACAERN C[C@H](CO)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 238433027 344806546 /nfs/dbraw/zinc/80/65/46/344806546.db2.gz AKQGZGAYQBDNGT-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@H](CO)[C@H]1CCCC1=O 238437629 344806713 /nfs/dbraw/zinc/80/67/13/344806713.db2.gz QDROFPMUDAWVOD-RNFRBKRXSA-N 0 0 142.198 0.984 10 0 ACAERN C[C@@H]1CC[C@@H](CC(=O)[O-])[N@@H+]1C 238441795 344806715 /nfs/dbraw/zinc/80/67/15/344806715.db2.gz JGACBRVRKTZUGJ-RQJHMYQMSA-N 0 0 157.213 0.944 10 0 ACAERN C[C@H]1CC[C@H](CC(=O)[O-])[N@@H+]1C 238440356 344806756 /nfs/dbraw/zinc/80/67/56/344806756.db2.gz JGACBRVRKTZUGJ-NKWVEPMBSA-N 0 0 157.213 0.944 10 0 ACAERN C[C@@H]1CCC(=S)NC1=O 238436339 344806767 /nfs/dbraw/zinc/80/67/67/344806767.db2.gz LXIVNFFVSJAEDR-SCSAIBSYSA-N 0 0 143.211 0.860 10 0 ACAERN C[C@H](CO)[C@@H]1CCCC1=O 238436206 344806816 /nfs/dbraw/zinc/80/68/16/344806816.db2.gz QDROFPMUDAWVOD-RQJHMYQMSA-N 0 0 142.198 0.984 10 0 ACAERN C[C@H]1C[C@H]1c1cc(=O)[nH][nH]1 238447776 344807110 /nfs/dbraw/zinc/80/71/10/344807110.db2.gz QHJSJSDHOXSYBC-CRCLSJGQSA-N 0 0 138.170 0.518 10 0 ACAERN C[C@@H]1CCCc2nccc(=O)n21 238443218 344807118 /nfs/dbraw/zinc/80/71/18/344807118.db2.gz FAZATXMFNZQKSZ-SSDOTTSWSA-N 0 0 164.208 0.956 10 0 ACAERN Cc1cccc2c1O[C@H](C(N)=O)C2 238445539 344807165 /nfs/dbraw/zinc/80/71/65/344807165.db2.gz CGXOAYAGKXHGBX-QMMMGPOBSA-N 0 0 177.203 0.784 10 0 ACAERN Cc1cccc2c1O[C@@H](C(N)=O)C2 238446056 344807228 /nfs/dbraw/zinc/80/72/28/344807228.db2.gz CGXOAYAGKXHGBX-MRVPVSSYSA-N 0 0 177.203 0.784 10 0 ACAERN COc1cc(=O)c(Cl)nn1C 238444328 344807238 /nfs/dbraw/zinc/80/72/38/344807238.db2.gz LWTPLGLUUSZGOJ-UHFFFAOYSA-N 0 0 174.587 0.442 10 0 ACAERN Cc1cc(=O)[nH]c([C@H](C)O)n1 238444921 344807239 /nfs/dbraw/zinc/80/72/39/344807239.db2.gz MLYSQDQUKYEDBB-YFKPBYRVSA-N 0 0 154.169 0.132 10 0 ACAERN Cc1cc(N)ncc1S(C)(=O)=O 238457293 344807451 /nfs/dbraw/zinc/80/74/51/344807451.db2.gz ZBBAFKMRUOZBSF-UHFFFAOYSA-N 0 0 186.236 0.376 10 0 ACAERN C[C@]1(CO)CC(c2ccccn2)=NO1 238454761 344807503 /nfs/dbraw/zinc/80/75/03/344807503.db2.gz XNSXRUKLJYVQHB-SNVBAGLBSA-N 0 0 192.218 0.957 10 0 ACAERN C[C@H]1CCC[C@@]2(C1)NCC(=O)NC2=O 238455894 344807574 /nfs/dbraw/zinc/80/75/74/344807574.db2.gz YXLXLQDYFYQSEC-XVKPBYJWSA-N 0 0 196.250 0.181 10 0 ACAERN C=Cn1ncc(CO)c1C 238457891 344807522 /nfs/dbraw/zinc/80/75/22/344807522.db2.gz NFRZSWFNVHILPX-UHFFFAOYSA-N 0 0 138.170 0.784 10 0 ACAERN C[C@@H]1C[C@H]1c1cc(=O)[nH][nH]1 238458263 344807572 /nfs/dbraw/zinc/80/75/72/344807572.db2.gz QHJSJSDHOXSYBC-RFZPGFLSSA-N 0 0 138.170 0.518 10 0 ACAERN Cc1c(Cl)c[nH]c(=O)c1N 238463684 344807820 /nfs/dbraw/zinc/80/78/20/344807820.db2.gz WNDWSFOCSMZNKU-UHFFFAOYSA-N 0 0 158.588 0.919 10 0 ACAERN Cc1ccc(OCC(N)=O)cn1 238465319 344807923 /nfs/dbraw/zinc/80/79/23/344807923.db2.gz LBWBZOMEMRSUMB-UHFFFAOYSA-N 0 0 166.180 0.254 10 0 ACAERN CC(=O)CCN1C[C@H](C)OC1=O 238464502 344807946 /nfs/dbraw/zinc/80/79/46/344807946.db2.gz NRJYXKNVLQLVSI-ZETCQYMHSA-N 0 0 171.196 0.806 10 0 ACAERN C[C@H]1CCC[C@]2(C1)NCC(=O)NC2=O 238467123 344808126 /nfs/dbraw/zinc/80/81/26/344808126.db2.gz YXLXLQDYFYQSEC-OIBJUYFYSA-N 0 0 196.250 0.181 10 0 ACAERN Cc1c(Cl)n(C)c(=O)[nH]c1=O 238476481 344808347 /nfs/dbraw/zinc/80/83/47/344808347.db2.gz DZQARKDTPSQHHI-UHFFFAOYSA-N 0 0 174.587 0.035 10 0 ACAERN Cc1ccccc1NC(=O)CC(N)=O 238476946 344808384 /nfs/dbraw/zinc/80/83/84/344808384.db2.gz ZLOIVRLDVICNGU-UHFFFAOYSA-N 0 0 192.218 0.809 10 0 ACAERN Cc1ncc(Cl)[nH]c1=O 238474739 344808392 /nfs/dbraw/zinc/80/83/92/344808392.db2.gz YYXKQXIUHMPUAJ-UHFFFAOYSA-N 0 0 144.561 0.732 10 0 ACAERN C[C@]1(CO)CC(Cl)=NO1 238478895 344808561 /nfs/dbraw/zinc/80/85/61/344808561.db2.gz PEJQDVHPBPIQKA-RXMQYKEDSA-N 0 0 149.577 0.710 10 0 ACAERN C[C@H]1CCC(=S)NC1=O 238477895 344808531 /nfs/dbraw/zinc/80/85/31/344808531.db2.gz LXIVNFFVSJAEDR-BYPYZUCNSA-N 0 0 143.211 0.860 10 0 ACAERN Cc1[nH]c2c(=O)[nH]c(N)nc2c1C 238477552 344808553 /nfs/dbraw/zinc/80/85/53/344808553.db2.gz MJXQPXXJKPBBDN-UHFFFAOYSA-N 0 0 178.195 0.450 10 0 ACAERN Cc1cc2[nH]c(=O)[nH]c2nc1C 238490360 344809018 /nfs/dbraw/zinc/80/90/18/344809018.db2.gz HLDKICDFUUEVQD-UHFFFAOYSA-N 0 0 163.180 0.868 10 0 ACAERN C[C@H]1CSC[C@@]1([NH3+])C(=O)[O-] 238490529 344809035 /nfs/dbraw/zinc/80/90/35/344809035.db2.gz WXKDKDABVYVCOC-NJGYIYPDSA-N 0 0 161.226 0.151 10 0 ACAERN Cc1nccc(CO)c1N 238490097 344809075 /nfs/dbraw/zinc/80/90/75/344809075.db2.gz ZAQUMGQSTQYMIN-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN C[C@H]1CSC[C@]1([NH3+])C(=O)[O-] 238490630 344809145 /nfs/dbraw/zinc/80/91/45/344809145.db2.gz WXKDKDABVYVCOC-UJURSFKZSA-N 0 0 161.226 0.151 10 0 ACAERN C[C@@]1(CO)CC(Cl)=NO1 238493190 344809395 /nfs/dbraw/zinc/80/93/95/344809395.db2.gz PEJQDVHPBPIQKA-YFKPBYRVSA-N 0 0 149.577 0.710 10 0 ACAERN C[S@@](=O)C[C@@H](O)c1ccccn1 238496725 344809405 /nfs/dbraw/zinc/80/94/05/344809405.db2.gz MCCRMTUNBUGFJC-PRHODGIISA-N 0 0 185.248 0.494 10 0 ACAERN Cc1cc2c(=O)[nH][nH]c(=O)c2cc1N 238493992 344809511 /nfs/dbraw/zinc/80/95/11/344809511.db2.gz AOXXDCBXWYFUNR-UHFFFAOYSA-N 0 0 191.190 0.107 10 0 ACAERN Cc1cccc(C(CO)CO)n1 238502681 344809768 /nfs/dbraw/zinc/80/97/68/344809768.db2.gz REEAIBOXBZOMLD-UHFFFAOYSA-N 0 0 167.208 0.458 10 0 ACAERN C[S@@](=O)c1cc(=O)[nH]cc1F 238498603 344809777 /nfs/dbraw/zinc/80/97/77/344809777.db2.gz VUDNZEIGLCXKCL-LLVKDONJSA-N 0 0 175.184 0.664 10 0 ACAERN C[C@@]1(c2nnc(N)s2)CCOC1 238504609 344809788 /nfs/dbraw/zinc/80/97/88/344809788.db2.gz IWBFDJQLMDWFAP-SSDOTTSWSA-N 0 0 185.252 0.798 10 0 ACAERN C[S@@](=O)C[C@H](O)c1ccccn1 238496967 344809817 /nfs/dbraw/zinc/80/98/17/344809817.db2.gz MCCRMTUNBUGFJC-QPUJVOFHSA-N 0 0 185.248 0.494 10 0 ACAERN C[C@]12CCC(=O)N1CCC(=O)C2 238503414 344809821 /nfs/dbraw/zinc/80/98/21/344809821.db2.gz NQNZZUGGZHDARZ-SECBINFHSA-N 0 0 167.208 0.730 10 0 ACAERN O=c1nc2nc[nH]c2c(Cl)[n-]1 238514582 344810005 /nfs/dbraw/zinc/81/00/05/344810005.db2.gz HGGABEBVHWDOIE-UHFFFAOYSA-N 0 0 170.559 0.300 10 0 ACAERN Cc1ncsc1CCNC=O 238506044 344810082 /nfs/dbraw/zinc/81/00/82/344810082.db2.gz SZROLXKHMWGZBE-UHFFFAOYSA-N 0 0 170.237 0.740 10 0 ACAERN Cc1cc([C@@H]2CNC(=O)C2)ccn1 238513554 344810096 /nfs/dbraw/zinc/81/00/96/344810096.db2.gz ZEYBRWJCSSITAQ-VIFPVBQESA-N 0 0 176.219 0.994 10 0 ACAERN Cn1cc(OC2CC2)cn1 238507259 344810112 /nfs/dbraw/zinc/81/01/12/344810112.db2.gz RWTUILJZOYVTNA-UHFFFAOYSA-N 0 0 138.170 0.961 10 0 ACAERN C[S@](=O)C[C@H](O)c1ccccn1 238505139 344810116 /nfs/dbraw/zinc/81/01/16/344810116.db2.gz MCCRMTUNBUGFJC-UFBFGSQYSA-N 0 0 185.248 0.494 10 0 ACAERN C[S@](=O)C[C@@H](O)c1ccccn1 238504941 344810118 /nfs/dbraw/zinc/81/01/18/344810118.db2.gz MCCRMTUNBUGFJC-PELKAZGASA-N 0 0 185.248 0.494 10 0 ACAERN C[S@](=O)c1cc(=O)[nH]cc1F 238506651 344810205 /nfs/dbraw/zinc/81/02/05/344810205.db2.gz VUDNZEIGLCXKCL-NSHDSACASA-N 0 0 175.184 0.664 10 0 ACAERN C[C@H]1C[C@@H]1c1cc(=O)[nH][nH]1 238506384 344810207 /nfs/dbraw/zinc/81/02/07/344810207.db2.gz QHJSJSDHOXSYBC-WHFBIAKZSA-N 0 0 138.170 0.518 10 0 ACAERN Cn1cnc([C@@H](N)C(F)(F)F)c1 238526819 344810737 /nfs/dbraw/zinc/81/07/37/344810737.db2.gz YHXHQOZJZMOBAT-RXMQYKEDSA-N 0 0 179.145 0.982 10 0 ACAERN Cc1nnsc1[C@H]1CNC(=O)C1 238525751 344810757 /nfs/dbraw/zinc/81/07/57/344810757.db2.gz BCBJQJXIMMTBMP-RXMQYKEDSA-N 0 0 183.236 0.450 10 0 ACAERN Cc1cnc(F)c(C(N)=O)c1 238525830 344810775 /nfs/dbraw/zinc/81/07/75/344810775.db2.gz MNYGOVXUVPHTEZ-UHFFFAOYSA-N 0 0 154.144 0.628 10 0 ACAERN Cn1cnc([C@H](N)C(F)(F)F)c1 238526868 344810797 /nfs/dbraw/zinc/81/07/97/344810797.db2.gz YHXHQOZJZMOBAT-YFKPBYRVSA-N 0 0 179.145 0.982 10 0 ACAERN Cc1cc([C@H]2CNC(=O)C2)ccn1 238526707 344810836 /nfs/dbraw/zinc/81/08/36/344810836.db2.gz ZEYBRWJCSSITAQ-SECBINFHSA-N 0 0 176.219 0.994 10 0 ACAERN Cc1nnsc1[C@@H]1CNC(=O)C1 238525708 344810870 /nfs/dbraw/zinc/81/08/70/344810870.db2.gz BCBJQJXIMMTBMP-YFKPBYRVSA-N 0 0 183.236 0.450 10 0 ACAERN Cc1noc(C)c1C(=O)NC(N)=O 238526515 344810985 /nfs/dbraw/zinc/81/09/85/344810985.db2.gz UFQXUDABENATOV-UHFFFAOYSA-N 0 0 183.167 0.100 10 0 ACAERN Cc1cc(F)c(C(N)=O)cc1O 238523591 344810991 /nfs/dbraw/zinc/81/09/91/344810991.db2.gz SHZDHXXLFNNMCJ-UHFFFAOYSA-N 0 0 169.155 0.939 10 0 ACAERN Cc1c(CO)ccnc1N 238529804 344811078 /nfs/dbraw/zinc/81/10/78/344811078.db2.gz ROVOKGGSQRHANQ-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN O=Cc1cncc(OC(F)F)n1 238532032 344811233 /nfs/dbraw/zinc/81/12/33/344811233.db2.gz HOGLHAVJHIBIQX-UHFFFAOYSA-N 0 0 174.106 0.891 10 0 ACAERN O=Cc1cnc(OC(F)F)cn1 238531779 344811265 /nfs/dbraw/zinc/81/12/65/344811265.db2.gz KKFMFOXCIBQSGT-UHFFFAOYSA-N 0 0 174.106 0.891 10 0 ACAERN Cn1cnc2cncc(C=O)c21 238529567 344811281 /nfs/dbraw/zinc/81/12/81/344811281.db2.gz CWCACKDPANAXHM-UHFFFAOYSA-N 0 0 161.164 0.781 10 0 ACAERN Cn1cnc2cncc(O)c21 238529667 344811285 /nfs/dbraw/zinc/81/12/85/344811285.db2.gz IQVDJNFKLURYBG-UHFFFAOYSA-N 0 0 149.153 0.674 10 0 ACAERN Cn1c(CO)nc2ccc(N)cc21 238533157 344811319 /nfs/dbraw/zinc/81/13/19/344811319.db2.gz ALLOUEMAUVFOHS-UHFFFAOYSA-N 0 0 177.207 0.648 10 0 ACAERN O=Cc1nccnc1OC(F)F 238532902 344811323 /nfs/dbraw/zinc/81/13/23/344811323.db2.gz KFDVYAVFOUAUOJ-UHFFFAOYSA-N 0 0 174.106 0.891 10 0 ACAERN Cc1c[nH]c(=O)cc1CO 238534777 344811516 /nfs/dbraw/zinc/81/15/16/344811516.db2.gz YRYNSOCGUANSNK-UHFFFAOYSA-N 0 0 139.154 0.588 10 0 ACAERN Cn1c(N)nc2c(N)nc(Cl)nc21 238537208 344811594 /nfs/dbraw/zinc/81/15/94/344811594.db2.gz LJPPCNGOQADVRF-UHFFFAOYSA-N 0 0 198.617 0.181 10 0 ACAERN Cc1cnccc1[C@H]1CNC(=O)C1 238546265 344812000 /nfs/dbraw/zinc/81/20/00/344812000.db2.gz JRLGPSRHHBAQGX-MRVPVSSYSA-N 0 0 176.219 0.994 10 0 ACAERN Cn1cc(Cl)nc1N 238545468 344812033 /nfs/dbraw/zinc/81/20/33/344812033.db2.gz KGRGCGWNOIHXPI-UHFFFAOYSA-N 0 0 131.566 0.656 10 0 ACAERN Cc1nc(N)c(C=O)o1 238547133 344812061 /nfs/dbraw/zinc/81/20/61/344812061.db2.gz ZFPOJSYMYFTXAW-UHFFFAOYSA-N 0 0 126.115 0.378 10 0 ACAERN Cn1ncc2c(=O)[nH]ccc21 238546865 344812084 /nfs/dbraw/zinc/81/20/84/344812084.db2.gz DDJGKVAOBOCWHC-UHFFFAOYSA-N 0 0 149.153 0.262 10 0 ACAERN Cc1cnccc1[C@@H]1CNC(=O)C1 238545623 344812113 /nfs/dbraw/zinc/81/21/13/344812113.db2.gz JRLGPSRHHBAQGX-QMMMGPOBSA-N 0 0 176.219 0.994 10 0 ACAERN Cc1[nH+]c(N)ccc1CC(=O)[O-] 238550263 344812409 /nfs/dbraw/zinc/81/24/09/344812409.db2.gz YEAPBYDPOKCNQL-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN Cc1c(CO)cc[nH]c1=O 238547993 344812519 /nfs/dbraw/zinc/81/25/19/344812519.db2.gz ILAFDEBXXQYUOZ-UHFFFAOYSA-N 0 0 139.154 0.588 10 0 ACAERN Cn1ncc2ccnc(N)c21 238548512 344812546 /nfs/dbraw/zinc/81/25/46/344812546.db2.gz WVLCVBGOYWGOCR-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN NC(=O)[C@@]1(O)CC2CCC1CC2 238548636 344812584 /nfs/dbraw/zinc/81/25/84/344812584.db2.gz NDQQXWPJWULTCP-QXUHLLMWSA-N 0 0 169.224 0.413 10 0 ACAERN NC(=O)c1nnc2n1CCCCC2 238560439 344812805 /nfs/dbraw/zinc/81/28/05/344812805.db2.gz QZHSLZOPUCVCNK-UHFFFAOYSA-N 0 0 180.211 0.103 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1SCCCS1 238560999 344812865 /nfs/dbraw/zinc/81/28/65/344812865.db2.gz LGAYILJAWMKTHE-BYPYZUCNSA-N 0 0 193.293 0.595 10 0 ACAERN Cc1nc(NC(N)=O)oc1C 238556214 344812961 /nfs/dbraw/zinc/81/29/61/344812961.db2.gz BLMDCRLXGDDKJY-UHFFFAOYSA-N 0 0 155.157 0.782 10 0 ACAERN Cc1c[nH]c2c1CC(=O)NC2 238555352 344813021 /nfs/dbraw/zinc/81/30/21/344813021.db2.gz LUQBZBGKWOHUJV-UHFFFAOYSA-N 0 0 150.181 0.495 10 0 ACAERN NC(=O)[C@H]1C[C@@H]1c1cccnc1 238564040 344813485 /nfs/dbraw/zinc/81/34/85/344813485.db2.gz MWZLYFACNVBWDN-SFYZADRCSA-N 0 0 162.192 0.670 10 0 ACAERN NC(=O)[C@]1(O)CC2CCC1CC2 238572176 344813775 /nfs/dbraw/zinc/81/37/75/344813775.db2.gz NDQQXWPJWULTCP-IEIXJENWSA-N 0 0 169.224 0.413 10 0 ACAERN O=c1cc(C2CCC2)[nH][nH]1 238577411 344813883 /nfs/dbraw/zinc/81/38/83/344813883.db2.gz YYBXJODXNWGVJO-UHFFFAOYSA-N 0 0 138.170 0.662 10 0 ACAERN Clc1ncnc(-c2cncnc2)n1 238574775 344813954 /nfs/dbraw/zinc/81/39/54/344813954.db2.gz OMVGYCRGVLDIOF-UHFFFAOYSA-N 0 0 193.597 0.982 10 0 ACAERN NC(=O)NC(=O)[C@H]1CC=CCC1 238582466 344814273 /nfs/dbraw/zinc/81/42/73/344814273.db2.gz JCCFCENDVPXZCT-LURJTMIESA-N 0 0 168.196 0.538 10 0 ACAERN NC(=O)c1c(F)cncc1F 238583049 344814276 /nfs/dbraw/zinc/81/42/76/344814276.db2.gz HWOWOZSKKVMPEF-UHFFFAOYSA-N 0 0 158.107 0.459 10 0 ACAERN NNc1cc(CO)ccc1F 238579763 344814302 /nfs/dbraw/zinc/81/43/02/344814302.db2.gz QQQARTMMJAZPKX-UHFFFAOYSA-N 0 0 156.160 0.604 10 0 ACAERN NC(=O)NC(=O)[C@@H]1CC=CCC1 238582657 344814315 /nfs/dbraw/zinc/81/43/15/344814315.db2.gz JCCFCENDVPXZCT-ZCFIWIBFSA-N 0 0 168.196 0.538 10 0 ACAERN O=C1CCC[C@@H](n2ccnn2)C1 238589726 344814515 /nfs/dbraw/zinc/81/45/15/344814515.db2.gz PHBWJFXZGLKKOK-SSDOTTSWSA-N 0 0 165.196 0.962 10 0 ACAERN [NH3+][C@H](C(=O)[O-])C1SCCCS1 238590254 344814518 /nfs/dbraw/zinc/81/45/18/344814518.db2.gz LGAYILJAWMKTHE-SCSAIBSYSA-N 0 0 193.293 0.595 10 0 ACAERN Nc1cnc(F)c(O)c1 238590523 344814722 /nfs/dbraw/zinc/81/47/22/344814722.db2.gz MBLFJNFWIOYFFA-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN Nc1cnc(OC(F)(F)F)cn1 238598640 344814786 /nfs/dbraw/zinc/81/47/86/344814786.db2.gz DNDKHDKOIBLVCY-UHFFFAOYSA-N 0 0 179.101 0.957 10 0 ACAERN O=C1C[C@H](c2ccc(F)cn2)CN1 238592504 344814821 /nfs/dbraw/zinc/81/48/21/344814821.db2.gz DIPUPBFMWDTTIU-LURJTMIESA-N 0 0 180.182 0.824 10 0 ACAERN O=C1CCN(c2ncc[nH]2)CC1 238596662 344814823 /nfs/dbraw/zinc/81/48/23/344814823.db2.gz KFYUWECTJXULSH-UHFFFAOYSA-N 0 0 165.196 0.579 10 0 ACAERN O=C1C[C@@H](c2ccc(F)cn2)CN1 238599646 344814857 /nfs/dbraw/zinc/81/48/57/344814857.db2.gz DIPUPBFMWDTTIU-ZCFIWIBFSA-N 0 0 180.182 0.824 10 0 ACAERN NC(=[NH2+])Sc1ncccc1C(=O)[O-] 238598775 344814862 /nfs/dbraw/zinc/81/48/62/344814862.db2.gz DHWKDDGQACISLW-UHFFFAOYSA-N 0 0 197.219 0.765 10 0 ACAERN Nc1cnc(OC(F)F)cn1 238598678 344814867 /nfs/dbraw/zinc/81/48/67/344814867.db2.gz NPQCSQAGMHIJCR-UHFFFAOYSA-N 0 0 161.111 0.660 10 0 ACAERN Nc1ccc(F)c2c(O)coc12 238596322 344814929 /nfs/dbraw/zinc/81/49/29/344814929.db2.gz MPFKFIBFGUYZKD-UHFFFAOYSA-N 0 0 167.139 0.983 10 0 ACAERN O=C1CCC[C@H](n2ccnn2)C1 238592432 344814977 /nfs/dbraw/zinc/81/49/77/344814977.db2.gz PHBWJFXZGLKKOK-ZETCQYMHSA-N 0 0 165.196 0.962 10 0 ACAERN O=C1C[C@@H](c2ccc(F)nc2)CN1 238599622 344814984 /nfs/dbraw/zinc/81/49/84/344814984.db2.gz HMZJSRRSTXQDFO-SSDOTTSWSA-N 0 0 180.182 0.824 10 0 ACAERN Nc1cc(COc2cccnc2)[nH]n1 238593350 344815053 /nfs/dbraw/zinc/81/50/53/344815053.db2.gz SOUKJBUBDAEZNK-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN O=C1C[C@H](c2ccc(F)nc2)CN1 238592475 344815081 /nfs/dbraw/zinc/81/50/81/344815081.db2.gz HMZJSRRSTXQDFO-ZETCQYMHSA-N 0 0 180.182 0.824 10 0 ACAERN O=C([O-])C[NH+]1C[C@@H]2CC=CC[C@H]2C1 238605760 344815280 /nfs/dbraw/zinc/81/52/80/344815280.db2.gz KCZPZECYTMORRP-IUCAKERBSA-N 0 0 181.235 0.969 10 0 ACAERN Nc1ccc(N)c2c1CCC2=O 238604173 344815327 /nfs/dbraw/zinc/81/53/27/344815327.db2.gz ZBABQJDOMUHTLF-UHFFFAOYSA-N 0 0 162.192 0.980 10 0 ACAERN O=C1CNC(=O)N1c1cccs1 238605300 344815333 /nfs/dbraw/zinc/81/53/33/344815333.db2.gz SGFXSGQGUWWTIA-UHFFFAOYSA-N 0 0 182.204 0.804 10 0 ACAERN Nc1cncc(O)c1F 238606337 344815340 /nfs/dbraw/zinc/81/53/40/344815340.db2.gz VGSYMHSJBSDLKU-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN O=C([O-])C[NH+]1C[C@H]2CC=CC[C@@H]2C1 238605794 344815351 /nfs/dbraw/zinc/81/53/51/344815351.db2.gz KCZPZECYTMORRP-RKDXNWHRSA-N 0 0 181.235 0.969 10 0 ACAERN NC(=O)Nc1ccnc(N)c1 238601958 344815398 /nfs/dbraw/zinc/81/53/98/344815398.db2.gz MUEYIXQLIRVTCU-UHFFFAOYSA-N 0 0 152.157 0.154 10 0 ACAERN Nc1ccc(=O)[nH]c1F 238608419 344815416 /nfs/dbraw/zinc/81/54/16/344815416.db2.gz ORSQCJQWVCOZRD-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN O=S(=O)(NC1CC1)c1ccncc1 238607235 344815498 /nfs/dbraw/zinc/81/54/98/344815498.db2.gz FATZGXVBAXHOKZ-UHFFFAOYSA-N 0 0 198.247 0.522 10 0 ACAERN O=C1CN(C(=O)c2ccccc2)CN1 238618022 344815991 /nfs/dbraw/zinc/81/59/91/344815991.db2.gz KKNRNWAHPFVUHK-UHFFFAOYSA-N 0 0 190.202 0.216 10 0 ACAERN NC(=O)c1ccc(Cl)c(O)c1N 238621105 344816020 /nfs/dbraw/zinc/81/60/20/344816020.db2.gz ZSPUJGXMXKODCU-UHFFFAOYSA-N 0 0 186.598 0.727 10 0 ACAERN O=C1COC[C@H](c2cccs2)N1 238622461 344816015 /nfs/dbraw/zinc/81/60/15/344816015.db2.gz DKNAAOSINDXXJW-ZCFIWIBFSA-N 0 0 183.232 0.936 10 0 ACAERN O=C1COC[C@@H](c2ccsc2)N1 238621882 344816054 /nfs/dbraw/zinc/81/60/54/344816054.db2.gz RCWYEFPUEMNQQR-ZETCQYMHSA-N 0 0 183.232 0.936 10 0 ACAERN O=C1COC[C@@H](c2cccs2)N1 238621812 344816062 /nfs/dbraw/zinc/81/60/62/344816062.db2.gz DKNAAOSINDXXJW-LURJTMIESA-N 0 0 183.232 0.936 10 0 ACAERN N[C@H](C[NH3+])c1cccc2c1OCC2 238620856 344816073 /nfs/dbraw/zinc/81/60/73/344816073.db2.gz YOHSIAOQOZCGEM-SECBINFHSA-N 0 0 178.235 0.580 10 0 ACAERN O=c1[nH]ccn1-c1ccccn1 238619937 344816129 /nfs/dbraw/zinc/81/61/29/344816129.db2.gz GDERTSDYCOIBFT-UHFFFAOYSA-N 0 0 161.164 0.561 10 0 ACAERN O=C1COC2(CCOCC2)C1 238621214 344816143 /nfs/dbraw/zinc/81/61/43/344816143.db2.gz PYZPQPCULQIHCK-UHFFFAOYSA-N 0 0 156.181 0.525 10 0 ACAERN O=C1COC[C@H](c2ccsc2)N1 238622503 344816155 /nfs/dbraw/zinc/81/61/55/344816155.db2.gz RCWYEFPUEMNQQR-SSDOTTSWSA-N 0 0 183.232 0.936 10 0 ACAERN O=C1COc2c1ccc1c2OCO1 238624295 344816163 /nfs/dbraw/zinc/81/61/63/344816163.db2.gz SBPOLACXHMSTSL-UHFFFAOYSA-N 0 0 178.143 0.990 10 0 ACAERN Nc1nnc(-c2ccc(O)cc2O)o1 238633089 344816223 /nfs/dbraw/zinc/81/62/23/344816223.db2.gz CJZJJAYGLUKRJW-UHFFFAOYSA-N 0 0 193.162 0.730 10 0 ACAERN NC(=O)c1cccc(=S)[nH]1 238626316 344816283 /nfs/dbraw/zinc/81/62/83/344816283.db2.gz UKHDWJQMRIEZLV-UHFFFAOYSA-N 0 0 154.194 0.469 10 0 ACAERN O=c1[nH]c2sccc2c2ncnn12 238632818 344816314 /nfs/dbraw/zinc/81/63/14/344816314.db2.gz UMGAUDXFCWKGEF-UHFFFAOYSA-N 0 0 192.203 0.632 10 0 ACAERN [NH3+]Cc1ccc2c(n1)NCCO2 238628568 344816334 /nfs/dbraw/zinc/81/63/34/344816334.db2.gz HXNFDTWYMVQJFP-UHFFFAOYSA-N 0 0 165.196 0.345 10 0 ACAERN Nc1cc2c(N)ncnc2s1 238627742 344816450 /nfs/dbraw/zinc/81/64/50/344816450.db2.gz PKKRNFPLGSPBJZ-UHFFFAOYSA-N 0 0 166.209 0.856 10 0 ACAERN O=C([C@@H]1CCCC[NH2+]1)N1CCC1 238627894 344816524 /nfs/dbraw/zinc/81/65/24/344816524.db2.gz COQWOMFZEHOBOS-QMMMGPOBSA-N 0 0 168.240 0.361 10 0 ACAERN O=C1NCCCc2cccnc21 238643521 344816660 /nfs/dbraw/zinc/81/66/60/344816660.db2.gz XZZLQXYAOLJOKY-UHFFFAOYSA-N 0 0 162.192 0.758 10 0 ACAERN Nc1ccc(Cn2ccnc2)nc1 238643743 344816661 /nfs/dbraw/zinc/81/66/61/344816661.db2.gz VPGYRKIAFBCVJS-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN NC(=O)Cc1nc2ccccc2[nH]1 238636595 344816813 /nfs/dbraw/zinc/81/68/13/344816813.db2.gz OVMXDLHYFCXUNX-UHFFFAOYSA-N 0 0 175.191 0.851 10 0 ACAERN NC1=CN2CC(Cl)=CC=C2[NH2+]1 238650202 344817018 /nfs/dbraw/zinc/81/70/18/344817018.db2.gz FPJZEUKITAHDDH-UHFFFAOYSA-N 0 0 169.615 0.627 10 0 ACAERN OCCOc1cc(CO)cc(CO)c1 238647191 344817044 /nfs/dbraw/zinc/81/70/44/344817044.db2.gz SRWYLXCYXQWONO-UHFFFAOYSA-N 0 0 198.218 0.042 10 0 ACAERN O=C1Cc2ccsc2CN1 238652581 344817046 /nfs/dbraw/zinc/81/70/46/344817046.db2.gz VRFDQNQWMYDXRX-UHFFFAOYSA-N 0 0 153.206 0.920 10 0 ACAERN OC1CCN(c2ncc[nH]2)CC1 238663407 344817615 /nfs/dbraw/zinc/81/76/15/344817615.db2.gz RFXJLZBFPVWTNY-UHFFFAOYSA-N 0 0 167.212 0.371 10 0 ACAERN Nc1nc(Br)cc(=O)[nH]1 238665855 344817636 /nfs/dbraw/zinc/81/76/36/344817636.db2.gz OKKKWHIPTWIAJI-UHFFFAOYSA-N 0 0 190.000 0.527 10 0 ACAERN O[C@H]1CON(C2CCCCC2)C1 238662980 344817658 /nfs/dbraw/zinc/81/76/58/344817658.db2.gz PCXZUEJYVLHKJA-SECBINFHSA-N 0 0 171.240 0.927 10 0 ACAERN O=C1C[C@H]2C=C[C@H](C2)[C@@H]1CO 238667579 344817664 /nfs/dbraw/zinc/81/76/64/344817664.db2.gz LGCWDFQIADEQAS-RNJXMRFFSA-N 0 0 152.193 0.760 10 0 ACAERN O=C(N[C@@H]1CC[C@H]1O)c1ccccc1 238665566 344817712 /nfs/dbraw/zinc/81/77/12/344817712.db2.gz OQVZALHKJPVAMX-NXEZZACHSA-N 0 0 191.230 0.940 10 0 ACAERN O=C1C[C@@H]2C=C[C@@H](C2)[C@@H]1CO 238665883 344817782 /nfs/dbraw/zinc/81/77/82/344817782.db2.gz LGCWDFQIADEQAS-CSMHCCOUSA-N 0 0 152.193 0.760 10 0 ACAERN Nc1nc(OC(F)F)cc(=O)[nH]1 238667994 344817858 /nfs/dbraw/zinc/81/78/58/344817858.db2.gz VXDMQJFGINQXJI-UHFFFAOYSA-N 0 0 177.110 0.366 10 0 ACAERN O=c1cncc(OC(F)F)[nH]1 238674933 344818133 /nfs/dbraw/zinc/81/81/33/344818133.db2.gz XVZPENPOJSNMBY-UHFFFAOYSA-N 0 0 162.095 0.784 10 0 ACAERN O=C1[N-][C@H](c2ccncc2)C1(F)F 238674435 344818141 /nfs/dbraw/zinc/81/81/41/344818141.db2.gz FHCXSEWYRZXPJU-ZCFIWIBFSA-N 0 0 184.145 0.888 10 0 ACAERN O=c1cnc(OC(F)F)c[nH]1 238671291 344818149 /nfs/dbraw/zinc/81/81/49/344818149.db2.gz GAQKDKYQKOFXPF-UHFFFAOYSA-N 0 0 162.095 0.784 10 0 ACAERN Nc1c([O-])c2ccccc2oc1=O 238674798 344818164 /nfs/dbraw/zinc/81/81/64/344818164.db2.gz PLJAFENYCLWVOS-SSDOTTSWSA-N 0 0 177.159 0.116 10 0 ACAERN O=C1CC(=O)[C@H](CC2CC2)CN1 238679582 344818587 /nfs/dbraw/zinc/81/85/87/344818587.db2.gz LUXHUGMWDDDXIW-SSDOTTSWSA-N 0 0 167.208 0.492 10 0 ACAERN O[C@@H](CN1CCOCC1)c1ccc[nH]1 238680599 344818588 /nfs/dbraw/zinc/81/85/88/344818588.db2.gz NFHKXTCEBNZOJO-JTQLQIEISA-N 0 0 196.250 0.380 10 0 ACAERN O=C1CC(=O)[C@@H](CC2CC2)CN1 238679254 344818670 /nfs/dbraw/zinc/81/86/70/344818670.db2.gz LUXHUGMWDDDXIW-ZETCQYMHSA-N 0 0 167.208 0.492 10 0 ACAERN O=C(CO)C[C@H]1CCCCO1 238684853 344818983 /nfs/dbraw/zinc/81/89/83/344818983.db2.gz JVLHWGJPTHRLSV-MRVPVSSYSA-N 0 0 158.197 0.507 10 0 ACAERN OC[C@@H]1Cc2c(O)cccc2C[NH2+]1 238685402 344818905 /nfs/dbraw/zinc/81/89/05/344818905.db2.gz MERUCPRSAMCACW-QMMMGPOBSA-N 0 0 179.219 0.399 10 0 ACAERN O=C(CO)[C@@H](O)c1ccc(F)cc1 238687544 344818912 /nfs/dbraw/zinc/81/89/12/344818912.db2.gz BICFBOCXCIKDIM-VIFPVBQESA-N 0 0 184.166 0.421 10 0 ACAERN O=C(CO)CCC(=O)C1CC1 238683815 344818923 /nfs/dbraw/zinc/81/89/23/344818923.db2.gz MRDAMHPFFDEONJ-UHFFFAOYSA-N 0 0 156.181 0.307 10 0 ACAERN O=C1N[C@@H]2[C@@H](O)CCC[C@@H]2O1 238685654 344818979 /nfs/dbraw/zinc/81/89/79/344818979.db2.gz ZCWUSWVOSAXGAT-HCWXCVPCSA-N 0 0 157.169 0.008 10 0 ACAERN O=C1CCc2ncc(O)cc21 238691954 344819247 /nfs/dbraw/zinc/81/92/47/344819247.db2.gz OSOILDJSFKHWAT-UHFFFAOYSA-N 0 0 149.149 0.916 10 0 ACAERN OCc1ccc2c(n1)NCC2 238690948 344819257 /nfs/dbraw/zinc/81/92/57/344819257.db2.gz DYHVVZOKRUUCIA-UHFFFAOYSA-N 0 0 150.181 0.542 10 0 ACAERN OCc1ccc2ncnn2c1 238693478 344819369 /nfs/dbraw/zinc/81/93/69/344819369.db2.gz RDWPGTPWZZKZHV-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN O=C(CO)[C@H](O)c1ccc(F)cc1 238688602 344819373 /nfs/dbraw/zinc/81/93/73/344819373.db2.gz BICFBOCXCIKDIM-SECBINFHSA-N 0 0 184.166 0.421 10 0 ACAERN O=C(CO)[C@H](O)c1ccccc1F 238688689 344819463 /nfs/dbraw/zinc/81/94/63/344819463.db2.gz LYAAMYWAPSTMNG-SECBINFHSA-N 0 0 184.166 0.421 10 0 ACAERN OCP(CO)c1ccccn1 238694825 344819517 /nfs/dbraw/zinc/81/95/17/344819517.db2.gz ZMOGCPAMSVSDKL-UHFFFAOYSA-N 0 0 171.136 0.088 10 0 ACAERN OCc1cccc([C@@H]2C[NH2+]CCN2)c1 238695469 344819593 /nfs/dbraw/zinc/81/95/93/344819593.db2.gz PDGNRFSIHOVZDS-NSHDSACASA-N 0 0 192.262 0.413 10 0 ACAERN O=Cc1cnc(-c2cncnc2)nc1 238695602 344819818 /nfs/dbraw/zinc/81/98/18/344819818.db2.gz DFKOWNGDVMSXRF-UHFFFAOYSA-N 0 0 186.174 0.746 10 0 ACAERN O[C@]1(C(F)(F)F)CCCN1 238696134 344819824 /nfs/dbraw/zinc/81/98/24/344819824.db2.gz BSTSDXYUFUCFDM-BYPYZUCNSA-N 0 0 155.119 0.621 10 0 ACAERN Nc1cc(O)cnc1F 238701865 344820167 /nfs/dbraw/zinc/82/01/67/344820167.db2.gz RDBSKFAHBUEVLH-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN O=c1ncc2c([nH]1)CCOC2 238699153 344820247 /nfs/dbraw/zinc/82/02/47/344820247.db2.gz OTZCDWJWTWHBPO-UHFFFAOYSA-N 0 0 152.153 0.255 10 0 ACAERN OCc1cnn(Cc2cccnc2)c1 238700237 344820284 /nfs/dbraw/zinc/82/02/84/344820284.db2.gz QNHIRHJOADCYDB-UHFFFAOYSA-N 0 0 189.218 0.819 10 0 ACAERN Nc1ncnc2sc(CO)nc12 238705288 344820502 /nfs/dbraw/zinc/82/05/02/344820502.db2.gz CYGINAWPIOKTPG-UHFFFAOYSA-N 0 0 182.208 0.161 10 0 ACAERN O[C@H](CN1CCOCC1)c1ccc[nH]1 238706979 344820526 /nfs/dbraw/zinc/82/05/26/344820526.db2.gz NFHKXTCEBNZOJO-SNVBAGLBSA-N 0 0 196.250 0.380 10 0 ACAERN O=C1C=CC2=C(CO)CC(=O)O[C@H]2C1 238706562 344820552 /nfs/dbraw/zinc/82/05/52/344820552.db2.gz ZKRFCSOVENFYGO-VIFPVBQESA-N 0 0 194.186 0.603 10 0 ACAERN Nc1nonc1Br 238708540 344820628 /nfs/dbraw/zinc/82/06/28/344820628.db2.gz HPWKDOGAHINASA-UHFFFAOYSA-N 0 0 163.962 0.414 10 0 ACAERN O=C1OC[C@H](O)c2ccccc21 238704336 344820634 /nfs/dbraw/zinc/82/06/34/344820634.db2.gz KZLTVNJWBFVZTE-QMMMGPOBSA-N 0 0 164.160 0.890 10 0 ACAERN OC[C@@H](O)C[C@@H](O)c1ccccc1 238706650 344820719 /nfs/dbraw/zinc/82/07/19/344820719.db2.gz DHURKUJTEAIZJM-VHSXEESVSA-N 0 0 182.219 0.463 10 0 ACAERN Nc1nccnc1OC(F)F 238702779 344820755 /nfs/dbraw/zinc/82/07/55/344820755.db2.gz ICQVFYPTRHAJTP-UHFFFAOYSA-N 0 0 161.111 0.660 10 0 ACAERN O=c1[nH]ccnc1OC(F)F 238711655 344821145 /nfs/dbraw/zinc/82/11/45/344821145.db2.gz ZQHHJBIFIOEMRV-UHFFFAOYSA-N 0 0 162.095 0.784 10 0 ACAERN O[C@@H]1CON(C2CCCCC2)C1 238716422 344821147 /nfs/dbraw/zinc/82/11/47/344821147.db2.gz PCXZUEJYVLHKJA-VIFPVBQESA-N 0 0 171.240 0.927 10 0 ACAERN O=c1cccc(O)cc1O 238722962 344821474 /nfs/dbraw/zinc/82/14/74/344821474.db2.gz RKXGVTMRMCCCBZ-UHFFFAOYSA-N 0 0 138.122 0.458 10 0 ACAERN OCc1cc(F)ncc1O 238722155 344821494 /nfs/dbraw/zinc/82/14/94/344821494.db2.gz MRRWBMVKMSMDDC-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN O=C1NC[C@H](c2ccccc2)[C@H]1O 238721716 344821622 /nfs/dbraw/zinc/82/16/22/344821622.db2.gz LOGYJJFEAHSUJS-RKDXNWHRSA-N 0 0 177.203 0.261 10 0 ACAERN O=c1[nH]cc(Cl)cc1CO 238720265 344821673 /nfs/dbraw/zinc/82/16/73/344821673.db2.gz VSDHSVDRNCQSJC-UHFFFAOYSA-N 0 0 159.572 0.933 10 0 ACAERN O=C1NC[C@@H](c2ccccc2)[C@H]1O 238722906 344821709 /nfs/dbraw/zinc/82/17/09/344821709.db2.gz LOGYJJFEAHSUJS-DTWKUNHWSA-N 0 0 177.203 0.261 10 0 ACAERN O=c1cc(CO)cc(Cl)[nH]1 238724368 344821917 /nfs/dbraw/zinc/82/19/17/344821917.db2.gz JFGIUJCVLJJZIC-UHFFFAOYSA-N 0 0 159.572 0.933 10 0 ACAERN O[C@H]1CCCN(c2ncc[nH]2)C1 238724878 344821975 /nfs/dbraw/zinc/82/19/75/344821975.db2.gz JFCXWSFOUGIZCH-ZETCQYMHSA-N 0 0 167.212 0.371 10 0 ACAERN O=c1cc(CO)c(Cl)c[nH]1 238724500 344822008 /nfs/dbraw/zinc/82/20/08/344822008.db2.gz BQYIDFDQFYEICU-UHFFFAOYSA-N 0 0 159.572 0.933 10 0 ACAERN O=c1cc(CO)c(F)c[nH]1 238724506 344822010 /nfs/dbraw/zinc/82/20/10/344822010.db2.gz VFSWWOBXUKDLSX-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN OCc1cc(O)cnc1F 238724229 344822039 /nfs/dbraw/zinc/82/20/39/344822039.db2.gz DDANJYFEKZEARS-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN O=c1[nH]c(CO)ccc1F 238726274 344822071 /nfs/dbraw/zinc/82/20/71/344822071.db2.gz UPHAXKSSKRJNAX-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN O=c1[nH]c(CO)ccc1Cl 238725972 344822088 /nfs/dbraw/zinc/82/20/88/344822088.db2.gz HUJDCNLZSGVHTL-UHFFFAOYSA-N 0 0 159.572 0.933 10 0 ACAERN O=c1cc(CO)cc(F)[nH]1 238724386 344822129 /nfs/dbraw/zinc/82/21/29/344822129.db2.gz YGBXUNSNWODYKF-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN O[C@@]1(C(F)(F)F)CCCN1 238725918 344822159 /nfs/dbraw/zinc/82/21/59/344822159.db2.gz BSTSDXYUFUCFDM-SCSAIBSYSA-N 0 0 155.119 0.621 10 0 ACAERN OCc1cnc2cc(F)ccn12 238729324 344822258 /nfs/dbraw/zinc/82/22/58/344822258.db2.gz FOEUZKRLHSXUMB-UHFFFAOYSA-N 0 0 166.155 0.966 10 0 ACAERN OCc1ccnc(F)c1O 238728176 344822314 /nfs/dbraw/zinc/82/23/14/344822314.db2.gz MXEZCPLWZIEYJD-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN CC(C)[C@@H](O)[C@H](N)C(F)(F)F 238792909 344822319 /nfs/dbraw/zinc/82/23/19/344822319.db2.gz MURXETOSGABWGV-UHNVWZDZSA-N 0 0 171.162 0.893 10 0 ACAERN O=c1[nH]ccc(CO)c1Cl 238728211 344822583 /nfs/dbraw/zinc/82/25/83/344822583.db2.gz UHYUKFRQRYPNQF-UHFFFAOYSA-N 0 0 159.572 0.933 10 0 ACAERN N=C1Cc2ccc(O)cc2OC1=O 238730133 344822613 /nfs/dbraw/zinc/82/26/13/344822613.db2.gz TVERDWBPLRJEPF-UHFFFAOYSA-N 0 0 177.159 0.873 10 0 ACAERN OCc1cnc(F)c(F)c1 238729021 344822634 /nfs/dbraw/zinc/82/26/34/344822634.db2.gz FVHBLWOFQMTZSV-UHFFFAOYSA-N 0 0 145.108 0.852 10 0 ACAERN O=c1[nH]ccc(CO)c1F 238728305 344822648 /nfs/dbraw/zinc/82/26/48/344822648.db2.gz SIXARWDWCPPIHX-UHFFFAOYSA-N 0 0 143.117 0.419 10 0 ACAERN COC(=O)[C@H](N)c1ccns1 238801104 344822769 /nfs/dbraw/zinc/82/27/69/344822769.db2.gz BLYSEUNSQFRJGP-RXMQYKEDSA-N 0 0 172.209 0.316 10 0 ACAERN COC(=O)[C@H]1CC1(F)F 238802597 344822786 /nfs/dbraw/zinc/82/27/86/344822786.db2.gz IGODTYYMANEIRW-GSVOUGTGSA-N 0 0 136.097 0.815 10 0 ACAERN C[C@@H]1CC[C@H]([NH3+])[C@@H](C(=O)[O-])C1 238804214 344822788 /nfs/dbraw/zinc/82/27/88/344822788.db2.gz YWSXHKJHGFFXKO-VQVTYTSYSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1CC[C@H](CC(=O)[O-])[N@@H+]1C 238804101 344822893 /nfs/dbraw/zinc/82/28/93/344822893.db2.gz JGACBRVRKTZUGJ-RNFRBKRXSA-N 0 0 157.213 0.944 10 0 ACAERN COC(=O)[C@H](N)c1cc[nH]c1 238801029 344822897 /nfs/dbraw/zinc/82/28/97/344822897.db2.gz COHSWJXAANPBPD-ZCFIWIBFSA-N 0 0 154.169 0.188 10 0 ACAERN CC[C@@H](C)[C@H]1C(=O)N=C(C)NC1=O 238796883 344822962 /nfs/dbraw/zinc/82/29/62/344822962.db2.gz HVLLKHFYFWENGD-RXMQYKEDSA-N 0 0 182.223 0.724 10 0 ACAERN C[N@@H+]1C[C@@H](C(=O)[O-])[C@@H](C(F)(F)F)C1 238850459 344823324 /nfs/dbraw/zinc/82/33/24/344823324.db2.gz BSUNKTIHEYAQOW-UHNVWZDZSA-N 0 0 197.156 0.811 10 0 ACAERN Cc1nsc(C(=O)NC(C)C)n1 238861513 344824490 /nfs/dbraw/zinc/82/44/90/344824490.db2.gz KTSOLSUCCSBIDM-UHFFFAOYSA-N 0 0 185.252 0.985 10 0 ACAERN COCCCNC(=O)CCSC 240749093 344824754 /nfs/dbraw/zinc/82/47/54/344824754.db2.gz ASEZELFWJDRUOW-UHFFFAOYSA-N 0 0 191.296 0.892 10 0 ACAERN CCC(=O)N1CC[C@@H](n2nccn2)C1 240122438 344824757 /nfs/dbraw/zinc/82/47/57/344824757.db2.gz VZKDLOWWJZSUMT-MRVPVSSYSA-N 0 0 194.238 0.462 10 0 ACAERN CC(=O)CCC(=O)Nc1nc[nH]n1 243357494 344825882 /nfs/dbraw/zinc/82/58/82/344825882.db2.gz LYKCRNHSDJVMJE-UHFFFAOYSA-N 0 0 182.183 0.112 10 0 ACAERN Cc1cccnc1NS(N)(=O)=O 244409321 344825887 /nfs/dbraw/zinc/82/58/87/344825887.db2.gz YPACWPKQSKTLPV-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN Cc1cccc(NS(N)(=O)=O)n1 244022283 344825899 /nfs/dbraw/zinc/82/58/99/344825899.db2.gz SPRWXRWIZPBBCW-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN Cc1ccnc(NS(N)(=O)=O)c1 243244388 344826041 /nfs/dbraw/zinc/82/60/41/344826041.db2.gz KOLZTLGRJXCQIR-UHFFFAOYSA-N 0 0 187.224 0.005 10 0 ACAERN CNC(=O)C=C1CCOCC1 243678831 344826058 /nfs/dbraw/zinc/82/60/58/344826058.db2.gz PFOLRWQCPZFHGJ-UHFFFAOYSA-N 0 0 155.197 0.469 10 0 ACAERN Cc1ccnc(CNC(N)=O)c1 243382082 344826086 /nfs/dbraw/zinc/82/60/86/344826086.db2.gz MHIJFEGXDXKJTH-UHFFFAOYSA-N 0 0 165.196 0.558 10 0 ACAERN CCC(=O)Nc1ccc(OC)nn1 244009025 344826145 /nfs/dbraw/zinc/82/61/45/344826145.db2.gz SJRJYRCKPRGHPX-UHFFFAOYSA-N 0 0 181.195 0.834 10 0 ACAERN CCN(C(C)(C)C)S(N)(=O)=O 244474739 344826167 /nfs/dbraw/zinc/82/61/67/344826167.db2.gz ZINXVRXDJSZXHD-UHFFFAOYSA-N 0 0 180.273 0.310 10 0 ACAERN CNC(=O)Nc1ccc(OC)nn1 244164708 344826169 /nfs/dbraw/zinc/82/61/69/344826169.db2.gz VAAHRRVZNPGIBP-UHFFFAOYSA-N 0 0 182.183 0.237 10 0 ACAERN CCNC(=O)C=C1CCOCC1 244484184 344826172 /nfs/dbraw/zinc/82/61/72/344826172.db2.gz ZIYFPLYPJXXSHJ-UHFFFAOYSA-N 0 0 169.224 0.859 10 0 ACAERN Cc1ccnc(CNC(N)=S)c1 244282334 344826176 /nfs/dbraw/zinc/82/61/76/344826176.db2.gz WUUQRMZNXFLJLN-UHFFFAOYSA-N 0 0 181.264 0.723 10 0 ACAERN CNC(=S)NCc1cc(C)ccn1 243897975 344826178 /nfs/dbraw/zinc/82/61/78/344826178.db2.gz RSBTYZKZNFLBMA-UHFFFAOYSA-N 0 0 195.291 0.984 10 0 ACAERN CN1[C@H](O)Oc2ccccc2[C@H]1O 248013303 344827287 /nfs/dbraw/zinc/82/72/87/344827287.db2.gz FONIODQDCRQSEY-RKDXNWHRSA-N 0 0 181.191 0.278 10 0 ACAERN CC(C)(O)CNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250362372 344832639 /nfs/dbraw/zinc/83/26/39/344832639.db2.gz IQIFKJBMDXNQCU-AYMMMOKOSA-N 0 0 197.278 0.920 10 0 ACAERN CC[N@@H+]1CCN(/C=C\C(=O)[O-])C[C@H]1C 250370528 344832692 /nfs/dbraw/zinc/83/26/92/344832692.db2.gz VNPHHLUPRPWZFV-XRVBUDJMSA-N 0 0 198.266 0.611 10 0 ACAERN CC[N@@H+]1CCN(/C=C/C(=O)[O-])C[C@H]1C 250370526 344832839 /nfs/dbraw/zinc/83/28/39/344832839.db2.gz VNPHHLUPRPWZFV-XNPJLODASA-N 0 0 198.266 0.611 10 0 ACAERN C[N@H+](CC(=O)[O-])[C@H]1CCCC[C@H]1O 250435148 344833824 /nfs/dbraw/zinc/83/38/24/344833824.db2.gz RWEVMBPYALYAIL-JGVFFNPUSA-N 0 0 187.239 0.306 10 0 ACAERN C[N@H+](C1CCC1)[C@@H]1COC[C@H]1C(=O)[O-] 250417413 344833897 /nfs/dbraw/zinc/83/38/97/344833897.db2.gz OQPQRNWTWLXLKY-RKDXNWHRSA-N 0 0 199.250 0.570 10 0 ACAERN CNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250414418 344833936 /nfs/dbraw/zinc/83/39/36/344833936.db2.gz XFWRMUMMKJQRAK-KVSKUHBBSA-N 0 0 139.198 0.779 10 0 ACAERN CC(=O)CN1CCN2CCCC[C@H]2C1 250516321 344835097 /nfs/dbraw/zinc/83/50/97/344835097.db2.gz GYWHYBJKFVPSDS-NSHDSACASA-N 0 0 196.294 0.746 10 0 ACAERN CC(=O)CNC(=O)[C@@H]1[C@H]2CCC[C@H]21 250527250 344835752 /nfs/dbraw/zinc/83/57/52/344835752.db2.gz QEAKFISVOGLEEJ-BRPSZJMVSA-N 0 0 181.235 0.738 10 0 ACAERN CC(=O)[C@@H]1[C@H]2COC[C@H]21 250520778 344835833 /nfs/dbraw/zinc/83/58/33/344835833.db2.gz LFHIGPOAAFAFHC-ZMONIFLSSA-N 0 0 126.155 0.468 10 0 ACAERN Nc1n[nH]c([C@H]2C[C@@H]3C[C@@H]3C2)n1 250623401 344837333 /nfs/dbraw/zinc/83/73/33/344837333.db2.gz ANRGGEHLBOZLEN-FPFOFBBKSA-N 0 0 164.212 0.900 10 0 ACAERN NN1C(=S)N=NC1[C@H]1C[C@@H]2C[C@@H]2C1 250623304 344837440 /nfs/dbraw/zinc/83/74/40/344837440.db2.gz AKTKZGNLZIFSTL-FPFOFBBKSA-N 0 0 196.279 0.794 10 0 ACAERN Nc1nnc([C@H]2C[C@@H]3C[C@@H]3C2)n1N 250624160 344837628 /nfs/dbraw/zinc/83/76/28/344837628.db2.gz AVPBQTJQFJUEHF-FPFOFBBKSA-N 0 0 179.227 0.088 10 0 ACAERN O=C(NC1COC1)[C@H]1C[C@@H]2C[C@@H]2C1 250637491 344837827 /nfs/dbraw/zinc/83/78/27/344837827.db2.gz GDMBTBGVEIGSTL-RNLVFQAGSA-N 0 0 181.235 0.548 10 0 ACAERN NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250640688 344837833 /nfs/dbraw/zinc/83/78/33/344837833.db2.gz HCNMWIACMDFCFY-FPFOFBBKSA-N 0 0 125.171 0.518 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 250650256 344838468 /nfs/dbraw/zinc/83/84/68/344838468.db2.gz LSPFJWFRLLANOW-FSIIMWSLSA-N 0 0 191.177 0.690 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 250650257 344838584 /nfs/dbraw/zinc/83/85/84/344838584.db2.gz LSPFJWFRLLANOW-JGWLITMVSA-N 0 0 191.177 0.690 10 0 ACAERN OC[C@@H]1CCCO[C@H]1[C@H]1CCCO1 250674130 344839202 /nfs/dbraw/zinc/83/92/02/344839202.db2.gz WCYHATHKJBWGEI-IVZWLZJFSA-N 0 0 186.251 0.953 10 0 ACAERN OC[C@@H]1CCCO[C@@H]1[C@H]1CCCO1 250674129 344839372 /nfs/dbraw/zinc/83/93/72/344839372.db2.gz WCYHATHKJBWGEI-AEJSXWLSSA-N 0 0 186.251 0.953 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@@H]2C[C@@H]21 250672854 344839401 /nfs/dbraw/zinc/83/94/01/344839401.db2.gz VPGDITBWGYJPAB-JWXFUTCRSA-N 0 0 155.197 0.444 10 0 ACAERN NC(=O)[C@@H]1CCCN1[C@H]1CCCC1=O 250670079 344839402 /nfs/dbraw/zinc/83/94/02/344839402.db2.gz UDMIHOLMUUHTFC-YUMQZZPRSA-N 0 0 196.250 0.058 10 0 ACAERN C/C=C/CN1C[C@H](CO)OC[C@H]1C 250675192 344839527 /nfs/dbraw/zinc/83/95/27/344839527.db2.gz WMLMJYPCQRIMNY-HIHHVFROSA-N 0 0 185.267 0.644 10 0 ACAERN O=C([O-])[C@@H]1CCC[C@@H]2[NH2+]CC[C@H]21 250678667 344839648 /nfs/dbraw/zinc/83/96/48/344839648.db2.gz XGTPWTBFUVGSST-RNJXMRFFSA-N 0 0 169.224 0.849 10 0 ACAERN O=C([C@H]1C[C@@H]2C[C@@H]2C1)N1CC(O)C1 250682185 344839652 /nfs/dbraw/zinc/83/96/52/344839652.db2.gz YXVWJMOYHNQDDU-RNLVFQAGSA-N 0 0 181.235 0.236 10 0 ACAERN O=C([O-])[C@@H]1CCC[C@@H]2[NH2+]CC[C@@H]21 250678664 344839662 /nfs/dbraw/zinc/83/96/62/344839662.db2.gz XGTPWTBFUVGSST-PRJMDXOYSA-N 0 0 169.224 0.849 10 0 ACAERN NC(=O)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250678774 344839743 /nfs/dbraw/zinc/83/97/43/344839743.db2.gz XJIWUQHUKINPGI-FPFOFBBKSA-N 0 0 168.196 0.227 10 0 ACAERN CC(C)(CO)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250681828 344839781 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/nfs/dbraw/zinc/91/19/33/344911933.db2.gz ISZAKSNFIFXKOD-RRKCRQDMSA-N 0 0 183.207 0.074 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H]2CC2(C)C)C1=O 252744775 344911976 /nfs/dbraw/zinc/91/19/76/344911976.db2.gz TYQJIHPYMUXINH-FXQIFTODSA-N 0 0 182.267 0.951 10 0 ACAERN C[C@H]1C[C@H](OC(=O)CN)C[C@@H](C)O1 252755430 344912631 /nfs/dbraw/zinc/91/26/31/344912631.db2.gz BIWKFJCBPZKWJU-RNLVFQAGSA-N 0 0 187.239 0.444 10 0 ACAERN NS(=O)(=O)C[C@H]1C[C@@H]2C[C@@H]2C1 252764955 344912975 /nfs/dbraw/zinc/91/29/75/344912975.db2.gz IGWGQQXTWIALGW-KVSKUHBBSA-N 0 0 175.253 0.321 10 0 ACAERN C[C@H]1C[C@H](OCCO)C[C@@H](C)O1 252769069 344913234 /nfs/dbraw/zinc/91/32/34/344913234.db2.gz HHQRSWOXYCYRGV-AYMMMOKOSA-N 0 0 174.240 0.951 10 0 ACAERN NS(=O)(=O)C[C@@H]1[C@H]2CCC[C@H]21 252763371 344913326 /nfs/dbraw/zinc/91/33/26/344913326.db2.gz HMHZBOFWPDNYQG-ZMONIFLSSA-N 0 0 175.253 0.321 10 0 ACAERN C[C@H]1C[C@H](OCC(N)=O)C[C@@H](C)O1 252770709 344913352 /nfs/dbraw/zinc/91/33/52/344913352.db2.gz IBXBYHRCMVSWQQ-RNLVFQAGSA-N 0 0 187.239 0.444 10 0 ACAERN CCO[C@@H]1C[C@@H](O)[C@H]1OC 252790827 344913787 /nfs/dbraw/zinc/91/37/87/344913787.db2.gz STUGHTQLLQQGRP-FSDSQADBSA-N 0 0 146.186 0.171 10 0 ACAERN NS(=O)(=O)C[C@@H]1[C@H]2CCCC[C@H]21 252777804 344913790 /nfs/dbraw/zinc/91/37/90/344913790.db2.gz OXYIICYCQWCRLB-JIGDXULJSA-N 0 0 189.280 0.711 10 0 ACAERN CCO[C@@H]1C[C@H](O)[C@H]1OC 252790829 344914170 /nfs/dbraw/zinc/91/41/70/344914170.db2.gz STUGHTQLLQQGRP-RRKCRQDMSA-N 0 0 146.186 0.171 10 0 ACAERN Nc1nc(N)nc([C@H]2C[C@@H]3C[C@@H]3C2)n1 252785603 344914202 /nfs/dbraw/zinc/91/42/02/344914202.db2.gz UXVGIIZFHQJNPP-FPFOFBBKSA-N 0 0 191.238 0.550 10 0 ACAERN C[C@H](CO)N(C)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 252803604 344914668 /nfs/dbraw/zinc/91/46/68/344914668.db2.gz BXLFMFCRYXLBOK-DOLQZWNJSA-N 0 0 197.278 0.872 10 0 ACAERN CC(=O)N[C@@H]1CCN([C@H](C)C(C)=O)C1 252797946 344914710 /nfs/dbraw/zinc/91/47/10/344914710.db2.gz MCMIGAHFHGHJKR-GMSGAONNSA-N 0 0 198.266 0.174 10 0 ACAERN C[C@H]1C[C@]2(C[C@@H](C)O1)OC(N)=NC2=O 252797863 344914749 /nfs/dbraw/zinc/91/47/49/344914749.db2.gz LSIQZJQFTJSAAI-KPCSLPGQSA-N 0 0 198.222 0.184 10 0 ACAERN Cn1nc([C@@H]2[C@H]3CCC[C@H]32)nc1N 252810575 344914834 /nfs/dbraw/zinc/91/48/34/344914834.db2.gz NIOLFIDUZRIGIL-ZMONIFLSSA-N 0 0 178.239 0.911 10 0 ACAERN C[C@@H](CO)N(C)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 252803605 344914848 /nfs/dbraw/zinc/91/48/48/344914848.db2.gz BXLFMFCRYXLBOK-QEYWKRMJSA-N 0 0 197.278 0.872 10 0 ACAERN Cn1nc([C@H]2C[C@@H]3C[C@@H]3C2)nc1N 252814443 344915109 /nfs/dbraw/zinc/91/51/09/344915109.db2.gz SZCGTGZSTOCMFO-KVSKUHBBSA-N 0 0 178.239 0.911 10 0 ACAERN C[C@H](O)[C@H](C)[C@H]1CCNC1=O 252836540 344915423 /nfs/dbraw/zinc/91/54/23/344915423.db2.gz AJDXGIXHFYCIIP-LYFYHCNISA-N 0 0 157.213 0.139 10 0 ACAERN C[C@H](O)[C@H](C)[C@H]1CCCNC1=O 252836786 344915433 /nfs/dbraw/zinc/91/54/33/344915433.db2.gz AOMDVLUCKNTMMF-BIIVOSGPSA-N 0 0 171.240 0.530 10 0 ACAERN C[C@H](O)[C@@H](C)[C@H]1CCNC1=O 252836538 344915493 /nfs/dbraw/zinc/91/54/93/344915493.db2.gz AJDXGIXHFYCIIP-DSYKOEDSSA-N 0 0 157.213 0.139 10 0 ACAERN C[C@H](O)[C@@H](C)[C@H]1CCCCNC1=O 252838829 344915830 /nfs/dbraw/zinc/91/58/30/344915830.db2.gz BTDUQBVRGZGSFY-HRDYMLBCSA-N 0 0 185.267 0.920 10 0 ACAERN CO[C@@H]1[C@@H](O)C[C@H]1Oc1cccnc1 252841665 344915889 /nfs/dbraw/zinc/91/58/89/344915889.db2.gz DKCOSLQGYDTMSZ-IVZWLZJFSA-N 0 0 195.218 0.609 10 0 ACAERN CNC(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 252841109 344915978 /nfs/dbraw/zinc/91/59/78/344915978.db2.gz AJAIKIYFLZHXAV-FXQIFTODSA-N 0 0 184.239 0.029 10 0 ACAERN CO[C@@H]1[C@H](O)C[C@H]1Oc1cccnc1 252841866 344915982 /nfs/dbraw/zinc/91/59/82/344915982.db2.gz DKCOSLQGYDTMSZ-OPRDCNLKSA-N 0 0 195.218 0.609 10 0 ACAERN CNC(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 252841108 344916007 /nfs/dbraw/zinc/91/60/07/344916007.db2.gz AJAIKIYFLZHXAV-BIIVOSGPSA-N 0 0 184.239 0.029 10 0 ACAERN COC(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 252848162 344916100 /nfs/dbraw/zinc/91/61/00/344916100.db2.gz DKGRWWHRCQCGHK-FXQIFTODSA-N 0 0 185.223 0.456 10 0 ACAERN O=C1NCC[C@@H]1[C@@H]1CCC[C@H]1O 252851326 344916179 /nfs/dbraw/zinc/91/61/79/344916179.db2.gz JHCRFEMJMWKFGF-XLPZGREQSA-N 0 0 169.224 0.284 10 0 ACAERN O=C1NCC[C@@H]1[C@H]1CCC[C@H]1O 252851325 344916216 /nfs/dbraw/zinc/91/62/16/344916216.db2.gz JHCRFEMJMWKFGF-BWZBUEFSSA-N 0 0 169.224 0.284 10 0 ACAERN COC(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 252848161 344916259 /nfs/dbraw/zinc/91/62/59/344916259.db2.gz DKGRWWHRCQCGHK-BIIVOSGPSA-N 0 0 185.223 0.456 10 0 ACAERN C[C@H](O)[C@H](C)[C@H]1CCCCNC1=O 252838830 344916284 /nfs/dbraw/zinc/91/62/84/344916284.db2.gz BTDUQBVRGZGSFY-XHNCKOQMSA-N 0 0 185.267 0.920 10 0 ACAERN CCOC(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 252858906 344916437 /nfs/dbraw/zinc/91/64/37/344916437.db2.gz JAEVILVEXTVMAA-CIUDSAMLSA-N 0 0 199.250 0.846 10 0 ACAERN CCOC(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 252858908 344916508 /nfs/dbraw/zinc/91/65/08/344916508.db2.gz JAEVILVEXTVMAA-XHNCKOQMSA-N 0 0 199.250 0.846 10 0 ACAERN O=C1NCC[C@@H]1[C@@H]1CCCC[C@H]1O 252859492 344916803 /nfs/dbraw/zinc/91/68/03/344916803.db2.gz NKIPEWYSHJQMTM-DJLDLDEBSA-N 0 0 183.251 0.674 10 0 ACAERN O=C1NCC[C@@H]1[C@H]1CCCC[C@H]1O 252859494 344916937 /nfs/dbraw/zinc/91/69/37/344916937.db2.gz NKIPEWYSHJQMTM-IWSPIJDZSA-N 0 0 183.251 0.674 10 0 ACAERN CO[C@@H]1[C@@H](O)C[C@H]1OC(C)(C)C 252875263 344917259 /nfs/dbraw/zinc/91/72/59/344917259.db2.gz WMHLHIOAMWBYDE-XLPZGREQSA-N 0 0 174.240 0.950 10 0 ACAERN O=C1NCCC[C@@H]1[C@@H]1CCC[C@H]1O 252876524 344917389 /nfs/dbraw/zinc/91/73/89/344917389.db2.gz XFFGFRJWCZSMIF-DJLDLDEBSA-N 0 0 183.251 0.674 10 0 ACAERN O=C1NCCC[C@@H]1[C@H]1CCC[C@H]1O 252876525 344917397 /nfs/dbraw/zinc/91/73/97/344917397.db2.gz XFFGFRJWCZSMIF-IWSPIJDZSA-N 0 0 183.251 0.674 10 0 ACAERN CC(C)C(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 252868015 344917411 /nfs/dbraw/zinc/91/74/11/344917411.db2.gz NEPAXADYVPNHOW-GUBZILKMSA-N 0 0 197.278 0.872 10 0 ACAERN CC[C@@H]1C[C@@]1(O)[C@H](C)S(C)(=O)=O 252878373 344917806 /nfs/dbraw/zinc/91/78/06/344917806.db2.gz XCVGPUAQHNWPAN-XLPZGREQSA-N 0 0 192.280 0.581 10 0 ACAERN CC[C@@H]1C[C@]1(O)[C@H](C)S(C)(=O)=O 252878372 344917838 /nfs/dbraw/zinc/91/78/38/344917838.db2.gz XCVGPUAQHNWPAN-RNJXMRFFSA-N 0 0 192.280 0.581 10 0 ACAERN COC[C@H](O)[C@H]1CO[C@H](C)C1 252895829 344918307 /nfs/dbraw/zinc/91/83/07/344918307.db2.gz AMLIDPQWDAWOKP-PRJMDXOYSA-N 0 0 160.213 0.419 10 0 ACAERN COC[C@H](O)[C@@H]1CO[C@H](C)C1 252895737 344918332 /nfs/dbraw/zinc/91/83/32/344918332.db2.gz AMLIDPQWDAWOKP-CSMHCCOUSA-N 0 0 160.213 0.419 10 0 ACAERN CO[C@H](C)[C@@]1(C)C[C@H](O)CCO1 252936969 344919870 /nfs/dbraw/zinc/91/98/70/344919870.db2.gz GMKMWVRIHWOTBI-IWSPIJDZSA-N 0 0 174.240 0.951 10 0 ACAERN CO[C@H](C)[C@]1(C)CC(=O)N[C@H]1C 252943229 344920321 /nfs/dbraw/zinc/92/03/21/344920321.db2.gz KLAQJTPZDXNFRD-LKEWCRSYSA-N 0 0 171.240 0.936 10 0 ACAERN CO[C@H](C)[C@@]1(C)CC(=O)N[C@H]1C 252943230 344920437 /nfs/dbraw/zinc/92/04/37/344920437.db2.gz KLAQJTPZDXNFRD-OOZYFLPDSA-N 0 0 171.240 0.936 10 0 ACAERN O=CN[C@H]1CC[C@H](O)CC1 252952929 344921740 /nfs/dbraw/zinc/92/17/40/344921740.db2.gz GBGSQFVZHOKICP-LJGSYFOKSA-N 0 0 143.186 0.036 10 0 ACAERN C[C@@H]1CO[C@H](CC(=O)[O-])C[NH2+][C@H]1C 252952070 344921784 /nfs/dbraw/zinc/92/17/84/344921784.db2.gz PNOZSCKHZWTSRR-GJMOJQLCSA-N 0 0 187.239 0.474 10 0 ACAERN C[C@@H]1CO[C@@H](CC(=O)[O-])C[NH2+][C@H]1C 252952068 344921850 /nfs/dbraw/zinc/92/18/50/344921850.db2.gz PNOZSCKHZWTSRR-CSMHCCOUSA-N 0 0 187.239 0.474 10 0 ACAERN C[C@@H]1NC(=O)C[C@@]1(C)[C@H]1CCOC1 252970449 344923487 /nfs/dbraw/zinc/92/34/87/344923487.db2.gz ZPBDCVARWKUPRE-OYNCUSHFSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1NC(=O)C[C@]1(C)[C@H]1CCOC1 252970448 344923531 /nfs/dbraw/zinc/92/35/31/344923531.db2.gz ZPBDCVARWKUPRE-NRPADANISA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H](NN)[C@@H]1[C@H]2CCC[C@H]21 252993519 344923857 /nfs/dbraw/zinc/92/38/57/344923857.db2.gz DGXUJJORVFTLPK-RULNZFCNSA-N 0 0 140.230 0.884 10 0 ACAERN O=C(NC1(CO)CC1)[C@H]1C[C@@H]2C[C@@H]2C1 252979901 344923927 /nfs/dbraw/zinc/92/39/27/344923927.db2.gz JZECYDKXPQVJIL-AYMMMOKOSA-N 0 0 195.262 0.674 10 0 ACAERN C[C@@H](NN)[C@@H]1[C@H]2CCC[C@H]21 252993518 344924019 /nfs/dbraw/zinc/92/40/19/344924019.db2.gz DGXUJJORVFTLPK-NGJRWZKOSA-N 0 0 140.230 0.884 10 0 ACAERN CC[C@H](NN)[C@@H]1CCO[C@H]1C 253007482 344924351 /nfs/dbraw/zinc/92/43/51/344924351.db2.gz ONXDBOGHOPDWFA-RNJXMRFFSA-N 0 0 158.245 0.653 10 0 ACAERN CC[C@H](NN)[C@@H]1CO[C@H](C)C1 253002489 344924134 /nfs/dbraw/zinc/92/41/34/344924134.db2.gz KNMXDAMXGYLEHW-CSMHCCOUSA-N 0 0 158.245 0.653 10 0 ACAERN C[C@H](NN)[C@H]1OCC[C@H]1C 253019034 344924146 /nfs/dbraw/zinc/92/41/46/344924146.db2.gz WRKPOTOFAAWEFF-VQVTYTSYSA-N 0 0 144.218 0.263 10 0 ACAERN C[C@@H]1C[C@H]1[C@H](NN)C1CC1 253002485 344924162 /nfs/dbraw/zinc/92/41/62/344924162.db2.gz KNKXNPBCUOICSI-LPBLVHEISA-N 0 0 140.230 0.884 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](C)NN 253014712 344924198 /nfs/dbraw/zinc/92/41/98/344924198.db2.gz UVBBMHLVSZUWHX-HSUXUTPPSA-N 0 0 114.192 0.494 10 0 ACAERN C[C@H](NN)[C@H]1CCO[C@H]1C 252996873 344924202 /nfs/dbraw/zinc/92/42/02/344924202.db2.gz GSBGNTGTQIBDJM-LYFYHCNISA-N 0 0 144.218 0.263 10 0 ACAERN CC[C@H](NN)[C@H]1C[C@H]1C 253004230 344924232 /nfs/dbraw/zinc/92/42/32/344924232.db2.gz LQQWEKZXQBYRCQ-VQVTYTSYSA-N 0 0 128.219 0.884 10 0 ACAERN C[C@H](NN)[C@H]1C[C@H]1C 253014715 344924236 /nfs/dbraw/zinc/92/42/36/344924236.db2.gz UVBBMHLVSZUWHX-SRQIZXRXSA-N 0 0 114.192 0.494 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H](NN)C1CC1 253002487 344924256 /nfs/dbraw/zinc/92/42/56/344924256.db2.gz KNKXNPBCUOICSI-MHSYXAOVSA-N 0 0 140.230 0.884 10 0 ACAERN C[C@H](NN)[C@@H]1OCC[C@H]1C 253019033 344924261 /nfs/dbraw/zinc/92/42/61/344924261.db2.gz WRKPOTOFAAWEFF-DSYKOEDSSA-N 0 0 144.218 0.263 10 0 ACAERN CC[C@H](NN)[C@@H]1C[C@H]1C 253004229 344924273 /nfs/dbraw/zinc/92/42/73/344924273.db2.gz LQQWEKZXQBYRCQ-QYNIQEEDSA-N 0 0 128.219 0.884 10 0 ACAERN C[C@H](NN)[C@H]1CO[C@H](C)C1 253008449 344924278 /nfs/dbraw/zinc/92/42/78/344924278.db2.gz PVXOXVFKNPFFTD-DSYKOEDSSA-N 0 0 144.218 0.263 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C)NN 253014714 344924280 /nfs/dbraw/zinc/92/42/80/344924280.db2.gz UVBBMHLVSZUWHX-PBXRRBTRSA-N 0 0 114.192 0.494 10 0 ACAERN C[C@H](NN)[C@@H]1CO[C@H](C)C1 253008450 344924294 /nfs/dbraw/zinc/92/42/94/344924294.db2.gz PVXOXVFKNPFFTD-VQVTYTSYSA-N 0 0 144.218 0.263 10 0 ACAERN CC[C@H](NN)[C@H]1CO[C@H](C)C1 253002490 344924304 /nfs/dbraw/zinc/92/43/04/344924304.db2.gz KNMXDAMXGYLEHW-PRJMDXOYSA-N 0 0 158.245 0.653 10 0 ACAERN CC[C@H](NN)[C@H]1CCO[C@H]1C 253007481 344924307 /nfs/dbraw/zinc/92/43/07/344924307.db2.gz ONXDBOGHOPDWFA-FXQIFTODSA-N 0 0 158.245 0.653 10 0 ACAERN C[C@H](NN)[C@@H]1C[C@H]1C 253014713 344924327 /nfs/dbraw/zinc/92/43/27/344924327.db2.gz UVBBMHLVSZUWHX-NGJCXOISSA-N 0 0 114.192 0.494 10 0 ACAERN C[C@@H](NN)[C@H]1C[C@@H]2C[C@@H]2C1 253008746 344924383 /nfs/dbraw/zinc/92/43/83/344924383.db2.gz QFIQIBFWZRAVHP-OOJXKGFFSA-N 0 0 140.230 0.884 10 0 ACAERN C[C@H](NN)[C@H]1C[C@@H]2C[C@@H]2C1 253008744 344924395 /nfs/dbraw/zinc/92/43/95/344924395.db2.gz QFIQIBFWZRAVHP-HSNKUXOKSA-N 0 0 140.230 0.884 10 0 ACAERN C[C@H](NN)[C@@H]1CCO[C@H]1C 252996871 344924399 /nfs/dbraw/zinc/92/43/99/344924399.db2.gz GSBGNTGTQIBDJM-ACZMJKKPSA-N 0 0 144.218 0.263 10 0 ACAERN C[C@H](NN)[C@@H]1[C@H](C)O[C@H](C)[C@@H]1C 253020028 344924773 /nfs/dbraw/zinc/92/47/73/344924773.db2.gz XDFZEQLYRGFURR-VRGHQRLXSA-N 0 0 172.272 0.898 10 0 ACAERN C[C@H](NN)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C 253020024 344924827 /nfs/dbraw/zinc/92/48/27/344924827.db2.gz XDFZEQLYRGFURR-QKCLAQEOSA-N 0 0 172.272 0.898 10 0 ACAERN C[C@@H]1O[C@@H](C)[C@@H]([C@H](C)NN)[C@@H]1C 253020029 344924832 /nfs/dbraw/zinc/92/48/32/344924832.db2.gz XDFZEQLYRGFURR-ZTKNNBQKSA-N 0 0 172.272 0.898 10 0 ACAERN C[C@@H]1O[C@@H](C)[C@@H]([C@H](C)NN)[C@H]1C 253020026 344924854 /nfs/dbraw/zinc/92/48/54/344924854.db2.gz XDFZEQLYRGFURR-VCQFTWBDSA-N 0 0 172.272 0.898 10 0 ACAERN C[C@@H]1CN(N)CC[C@H]1C 253058858 344925749 /nfs/dbraw/zinc/92/57/49/344925749.db2.gz BVOBIEAAHDJBLR-RNFRBKRXSA-N 0 0 128.219 0.838 10 0 ACAERN O=C1NCCN1[C@H]1CC[C@H](O)CC1 253108312 344926951 /nfs/dbraw/zinc/92/69/51/344926951.db2.gz CGEDIOWBEJWZSI-ZKCHVHJHSA-N 0 0 184.239 0.315 10 0 ACAERN C=CC(=O)N[C@H]1CC[C@H](O)CC1 253114868 344927006 /nfs/dbraw/zinc/92/70/06/344927006.db2.gz FIMQMKDHEKZUCA-ZKCHVHJHSA-N 0 0 169.224 0.592 10 0 ACAERN COC(=O)C(=O)N[C@H]1CC[C@H](C)CC1 253118269 344927529 /nfs/dbraw/zinc/92/75/29/344927529.db2.gz GZBIKRNPQKLERX-ZKCHVHJHSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@H]1CC[C@H](N2CNCC2=O)CC1 253117166 344927600 /nfs/dbraw/zinc/92/76/00/344927600.db2.gz GKDXFRKJGZVAAH-KYZUINATSA-N 0 0 182.267 0.954 10 0 ACAERN N#CN[C@H]1CC[C@H](O)CC1 253126083 344927778 /nfs/dbraw/zinc/92/77/78/344927778.db2.gz LQWPHPOMWSSDCM-LJGSYFOKSA-N 0 0 140.186 0.361 10 0 ACAERN C[C@H]1CC[C@H](NC(=S)NN)CC1 253121201 344927836 /nfs/dbraw/zinc/92/78/36/344927836.db2.gz IMUCAPAMKUCWGV-LJGSYFOKSA-N 0 0 187.312 0.903 10 0 ACAERN C[C@H](O)[C@@H](C)[C@H]1C[NH2+]CCC1=O 253153730 344928647 /nfs/dbraw/zinc/92/86/47/344928647.db2.gz LRJCFVLZXIFADA-GJMOJQLCSA-N 0 0 171.240 0.182 10 0 ACAERN C[C@H]1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 253164577 344929030 /nfs/dbraw/zinc/92/90/30/344929030.db2.gz YCYOHCOTOYRUHF-STNDOWJSSA-N 0 0 153.181 0.305 10 0 ACAERN C[C@H]1C[C@@H]2C(=O)N(CCO)C(=O)[C@@H]2C1 253163758 344929296 /nfs/dbraw/zinc/92/92/96/344929296.db2.gz XGWAAQRTCTUEBN-WHUPJOBBSA-N 0 0 197.234 0.010 10 0 ACAERN CN[C@H](C)c1ncon1 253182072 344929752 /nfs/dbraw/zinc/92/97/52/344929752.db2.gz HSIFGZGFJXXVAJ-SCSAIBSYSA-N 0 0 127.147 0.350 10 0 ACAERN CC(=O)[C@H](C)[N@@H+]1CC[C@@H](O)[C@H](C)C1 253179587 344929847 /nfs/dbraw/zinc/92/98/47/344929847.db2.gz HUZSIQDAAJRLHR-KHQFGBGNSA-N 0 0 185.267 0.667 10 0 ACAERN CN[C@@H](C)c1ncon1 253182071 344929923 /nfs/dbraw/zinc/92/99/23/344929923.db2.gz HSIFGZGFJXXVAJ-BYPYZUCNSA-N 0 0 127.147 0.350 10 0 ACAERN C[C@@H]1COC[C@H]([C@H]2CCC[C@@H]2O)[NH2+]1 253188474 344930115 /nfs/dbraw/zinc/93/01/15/344930115.db2.gz YYMVLPYQAVOEAB-KYXWUPHJSA-N 0 0 185.267 0.524 10 0 ACAERN C[C@@H]1COC[C@H]([C@@H]2CCC[C@H]2O)[NH2+]1 253188475 344930319 /nfs/dbraw/zinc/93/03/19/344930319.db2.gz YYMVLPYQAVOEAB-UTINFBMNSA-N 0 0 185.267 0.524 10 0 ACAERN C[C@@H]1COC[C@H]([C@H]2CCC[C@H]2O)[NH2+]1 253188476 344930326 /nfs/dbraw/zinc/93/03/26/344930326.db2.gz YYMVLPYQAVOEAB-ZYUZMQFOSA-N 0 0 185.267 0.524 10 0 ACAERN C[C@H]1CN(c2ccncn2)CC[C@H]1O 253191589 344930746 /nfs/dbraw/zinc/93/07/46/344930746.db2.gz MVGFPBFWVJPFTI-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@H]1C[N@@H+](/C=C/C(=O)[O-])CC[C@H]1O 253192390 344930975 /nfs/dbraw/zinc/93/09/75/344930975.db2.gz NKVQCHJRJYJFGP-IQPYVPGXSA-N 0 0 185.223 0.287 10 0 ACAERN C[C@@H]1CN(c2ccncn2)CC[C@H]1O 253191590 344931098 /nfs/dbraw/zinc/93/10/98/344931098.db2.gz MVGFPBFWVJPFTI-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCC(=O)[C@H](C)C1 253261579 344931905 /nfs/dbraw/zinc/93/19/05/344931905.db2.gz IFMYSERUSJBBAW-SFYZADRCSA-N 0 0 199.250 0.761 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CCC(=O)[C@H](C)C1 253261578 344932209 /nfs/dbraw/zinc/93/22/09/344932209.db2.gz IFMYSERUSJBBAW-HTQZYQBOSA-N 0 0 199.250 0.761 10 0 ACAERN C[C@@H]1C[N@H+]([C@H](C)CC(=O)[O-])CCC1=O 253290008 344932606 /nfs/dbraw/zinc/93/26/06/344932606.db2.gz PKKZCBYYYALLJL-HTQZYQBOSA-N 0 0 199.250 0.761 10 0 ACAERN O=C1[C@@H]2CCC[C@H]2C(=O)N1C[C@H]1CO1 253283803 344932655 /nfs/dbraw/zinc/93/26/55/344932655.db2.gz MIPRFSPANMFKDI-XLPZGREQSA-N 0 0 195.218 0.170 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCC(=O)[C@H](C)C1 253290009 344932711 /nfs/dbraw/zinc/93/27/11/344932711.db2.gz PKKZCBYYYALLJL-SFYZADRCSA-N 0 0 199.250 0.761 10 0 ACAERN CC[C@H]1CN([C@H](C)C(N)=O)CCC1=O 253284535 344932745 /nfs/dbraw/zinc/93/27/45/344932745.db2.gz MYYQFHBYEWFKTR-SFYZADRCSA-N 0 0 198.266 0.161 10 0 ACAERN O=C1[C@H]2CCC[C@H]2C(=O)N1C[C@H]1CO1 253283802 344932792 /nfs/dbraw/zinc/93/27/92/344932792.db2.gz MIPRFSPANMFKDI-BIIVOSGPSA-N 0 0 195.218 0.170 10 0 ACAERN C[C@H](C[N@@H+]1CCC(=O)[C@H](C)C1)C(=O)[O-] 253290522 344932969 /nfs/dbraw/zinc/93/29/69/344932969.db2.gz PVOLWODUXAYMPV-HTQZYQBOSA-N 0 0 199.250 0.618 10 0 ACAERN CC[C@@H]1CN([C@H](C)C(N)=O)CCC1=O 253284534 344932973 /nfs/dbraw/zinc/93/29/73/344932973.db2.gz MYYQFHBYEWFKTR-HTQZYQBOSA-N 0 0 198.266 0.161 10 0 ACAERN COC(=O)[C@@H](C)N1CCC(=O)[C@H](C)C1 253312304 344933128 /nfs/dbraw/zinc/93/31/28/344933128.db2.gz VUHUHUNWUIOJCA-HTQZYQBOSA-N 0 0 199.250 0.459 10 0 ACAERN CO[C@@H](C)CN1CCC(=O)[C@H](C)C1 253311588 344933177 /nfs/dbraw/zinc/93/31/77/344933177.db2.gz VFEBYFUUWMSWSE-BDAKNGLRSA-N 0 0 185.267 0.932 10 0 ACAERN COC(=O)[C@H](C)N1CCC(=O)[C@H](C)C1 253312305 344933206 /nfs/dbraw/zinc/93/32/06/344933206.db2.gz VUHUHUNWUIOJCA-SFYZADRCSA-N 0 0 199.250 0.459 10 0 ACAERN CNC(=O)[C@H](C)N1CCC(=O)[C@H](C)C1 253336003 344933336 /nfs/dbraw/zinc/93/33/36/344933336.db2.gz YCSGGWFHPMSJPW-SFYZADRCSA-N 0 0 198.266 0.032 10 0 ACAERN CC[C@H]1CN(C[C@H](C)O)CCC1=O 253309830 344933352 /nfs/dbraw/zinc/93/33/52/344933352.db2.gz TUUCZYJWEFTYDQ-IUCAKERBSA-N 0 0 185.267 0.668 10 0 ACAERN CC[C@@H]1CN(C[C@H](C)O)CCC1=O 253309829 344933417 /nfs/dbraw/zinc/93/34/17/344933417.db2.gz TUUCZYJWEFTYDQ-DTWKUNHWSA-N 0 0 185.267 0.668 10 0 ACAERN C[C@@H]1CN([C@H]2CCOC2=O)CCC1=O 253303660 344933491 /nfs/dbraw/zinc/93/34/91/344933491.db2.gz RVCNNRHHWITJOY-SFYZADRCSA-N 0 0 197.234 0.213 10 0 ACAERN CNC(=O)[C@@H](C)N1CCC(=O)[C@H](C)C1 253336002 344933508 /nfs/dbraw/zinc/93/35/08/344933508.db2.gz YCSGGWFHPMSJPW-HTQZYQBOSA-N 0 0 198.266 0.032 10 0 ACAERN C[C@H](O)CN1CCC(=O)[C@H](C)C1 253313254 344933532 /nfs/dbraw/zinc/93/35/32/344933532.db2.gz WSBNDYKWNYKZRG-SFYZADRCSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@@H](O)CN1CCC(=O)[C@H](C)C1 253313253 344933549 /nfs/dbraw/zinc/93/35/49/344933549.db2.gz WSBNDYKWNYKZRG-HTQZYQBOSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@H]1CN([C@H]2CCOC2=O)CCC1=O 253303661 344933555 /nfs/dbraw/zinc/93/35/55/344933555.db2.gz RVCNNRHHWITJOY-YUMQZZPRSA-N 0 0 197.234 0.213 10 0 ACAERN CC[C@]1(C)C[NH2+][C@@H](C(=O)[O-])[C@H](C)O1 253350051 344933806 /nfs/dbraw/zinc/93/38/06/344933806.db2.gz ZWYXIUQJDPAANJ-LKEWCRSYSA-N 0 0 187.239 0.617 10 0 ACAERN CC[C@H]1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 253349766 344934028 /nfs/dbraw/zinc/93/40/28/344934028.db2.gz ZQVBIFSTUCPHDX-POBXSPIYSA-N 0 0 167.208 0.695 10 0 ACAERN CC[C@]1(C)C[NH2+][C@H](C(=O)[O-])[C@H](C)O1 253350050 344934053 /nfs/dbraw/zinc/93/40/53/344934053.db2.gz ZWYXIUQJDPAANJ-ACLDMZEESA-N 0 0 187.239 0.617 10 0 ACAERN CC(C)/C=C/C(=O)Nc1nc[nH]n1 253463169 344934327 /nfs/dbraw/zinc/93/43/27/344934327.db2.gz MXNQRVITODMODG-ONEGZZNKSA-N 0 0 180.211 0.955 10 0 ACAERN CC/C=C/C(=O)Nc1nc[nH]n1 253464576 344934333 /nfs/dbraw/zinc/93/43/33/344934333.db2.gz RUFXXEAVMZHSMI-ONEGZZNKSA-N 0 0 166.184 0.709 10 0 ACAERN CNC(=O)/C=C/C1CC1 253467018 344934351 /nfs/dbraw/zinc/93/43/51/344934351.db2.gz YCASHYKZCBCIOH-SNAWJCMRSA-N 0 0 125.171 0.699 10 0 ACAERN CCCN(N)c1ncccn1 253562195 344934719 /nfs/dbraw/zinc/93/47/19/344934719.db2.gz CZXMKBOESVFUKS-UHFFFAOYSA-N 0 0 152.201 0.567 10 0 ACAERN Cc1nnc2cc(Cl)nc(N)n12 253562231 344934751 /nfs/dbraw/zinc/93/47/51/344934751.db2.gz DAVHLDMYNUULFX-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN Cc1cc(=O)[nH]n1-c1ncccn1 253570431 344934772 /nfs/dbraw/zinc/93/47/72/344934772.db2.gz NOQDWIGGWBFHDG-UHFFFAOYSA-N 0 0 176.179 0.676 10 0 ACAERN CN(C)c1ncccc1-c1nc[nH]n1 253570695 344934780 /nfs/dbraw/zinc/93/47/80/344934780.db2.gz NYYAICXMPRMZGB-UHFFFAOYSA-N 0 0 189.222 0.933 10 0 ACAERN CC(C)n1nnc2c(=O)[nH]cnc21 253565849 344934795 /nfs/dbraw/zinc/93/47/95/344934795.db2.gz IGEKQIHVQDJCDH-UHFFFAOYSA-N 0 0 179.183 0.508 10 0 ACAERN CC(C)N(N)c1ncccn1 253572616 344934798 /nfs/dbraw/zinc/93/47/98/344934798.db2.gz QJTAEJVLOURWQR-UHFFFAOYSA-N 0 0 152.201 0.565 10 0 ACAERN CCNC(=O)c1c[nH]c(=O)cc1C 253600366 344935119 /nfs/dbraw/zinc/93/51/19/344935119.db2.gz NZVLOLFSMGBOAK-UHFFFAOYSA-N 0 0 180.207 0.845 10 0 ACAERN CC(=O)[C@H](C)N1CCC(=O)[C@H](C)C1 253626946 344935317 /nfs/dbraw/zinc/93/53/17/344935317.db2.gz QYHBFPPGMOEGCT-SFYZADRCSA-N 0 0 183.251 0.875 10 0 ACAERN CC(=O)[C@@H](C)N1CCC(=O)[C@H](C)C1 253626945 344935444 /nfs/dbraw/zinc/93/54/44/344935444.db2.gz QYHBFPPGMOEGCT-HTQZYQBOSA-N 0 0 183.251 0.875 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](C)SC(C)=O 256046928 344936769 /nfs/dbraw/zinc/93/67/69/344936769.db2.gz JCGOOYNIFGACLT-XINAWCOVSA-N 0 0 191.252 0.155 10 0 ACAERN CCOC(=O)C(=O)CSC(C)=O 256046444 344936794 /nfs/dbraw/zinc/93/67/94/344936794.db2.gz FYICBOVWUCZMDV-UHFFFAOYSA-N 0 0 190.220 0.398 10 0 ACAERN O[C@@H]1CC[C@@H]2[C@@H]1O[C@@H]1CCO[C@H]21 256600580 344940815 /nfs/dbraw/zinc/94/08/15/344940815.db2.gz SODJBDDZCUEIDF-GOFVFXDOSA-N 0 0 170.208 0.314 10 0 ACAERN O[C@@H]1CC[C@H]2[C@@H]3OCC[C@@H]3O[C@@H]21 256600579 344940884 /nfs/dbraw/zinc/94/08/84/344940884.db2.gz SODJBDDZCUEIDF-DFTQBPQZSA-N 0 0 170.208 0.314 10 0 ACAERN C1C[C@@H]2CCN2[C@@H]2N[C@H]12 256463003 344940888 /nfs/dbraw/zinc/94/08/88/344940888.db2.gz VFQJQHCEGSBQON-QYNIQEEDSA-N 0 0 124.187 0.152 10 0 ACAERN O[C@@H]1CC[C@@H]2[C@@H]1O[C@@H]1CCO[C@@H]21 256600581 344940898 /nfs/dbraw/zinc/94/08/98/344940898.db2.gz SODJBDDZCUEIDF-HXLXBVJFSA-N 0 0 170.208 0.314 10 0 ACAERN C[C@@H]1CCC[C@@H](C(=O)[O-])[C@H]1[NH3+] 256358993 344940906 /nfs/dbraw/zinc/94/09/06/344940906.db2.gz OBPLMAYWNWWLFV-QYNIQEEDSA-N 0 0 157.213 0.835 10 0 ACAERN C1C[C@@H]2CCN2[C@H]2N[C@@H]12 256463000 344940932 /nfs/dbraw/zinc/94/09/32/344940932.db2.gz VFQJQHCEGSBQON-DSYKOEDSSA-N 0 0 124.187 0.152 10 0 ACAERN C[C@H](O[C@H]1CCCC[C@H]1[NH3+])C(=O)[O-] 256415617 344940984 /nfs/dbraw/zinc/94/09/84/344940984.db2.gz FIUHKTBRAMFTNT-RNJXMRFFSA-N 0 0 187.239 0.746 10 0 ACAERN C[C@@H]1CCC[C@H](C(=O)[O-])[C@H]1[NH3+] 256358997 344940990 /nfs/dbraw/zinc/94/09/90/344940990.db2.gz OBPLMAYWNWWLFV-VQVTYTSYSA-N 0 0 157.213 0.835 10 0 ACAERN CC[C@H]1SN2SN1[C@H]2O 257352978 344941871 /nfs/dbraw/zinc/94/18/71/344941871.db2.gz OQJSKZOVDBPJGF-QWWZWVQMSA-N 0 0 164.255 0.841 10 0 ACAERN CCOC(=O)c1noc(N)c1CC 257896679 344943276 /nfs/dbraw/zinc/94/32/76/344943276.db2.gz OGMHWLFXCADJLV-UHFFFAOYSA-N 0 0 184.195 0.996 10 0 ACAERN O=C1CC[C@]2(CO)CCCN12 257932712 344943713 /nfs/dbraw/zinc/94/37/13/344943713.db2.gz BVABYDGUFSXLTG-QMMMGPOBSA-N 0 0 155.197 0.134 10 0 ACAERN COC(=O)c1cc(N)ns1 258089548 344943811 /nfs/dbraw/zinc/94/38/11/344943811.db2.gz JHNVXIBPJUATFA-UHFFFAOYSA-N 0 0 158.182 0.512 10 0 ACAERN O=C1CC[C@@]2(CO)CCCN12 257932700 344943894 /nfs/dbraw/zinc/94/38/94/344943894.db2.gz BVABYDGUFSXLTG-MRVPVSSYSA-N 0 0 155.197 0.134 10 0 ACAERN C[C@H]([NH3+])c1ncc(C(=O)[O-])cn1 258467187 344944053 /nfs/dbraw/zinc/94/40/53/344944053.db2.gz HVKFIOZKBKDDJI-BYPYZUCNSA-N 0 0 167.168 0.195 10 0 ACAERN CS(=O)(=O)Cc1cccc(C=O)n1 258192597 344944288 /nfs/dbraw/zinc/94/42/88/344944288.db2.gz WAHHDUPDAZURJI-UHFFFAOYSA-N 0 0 199.231 0.439 10 0 ACAERN C[C@@H]([NH3+])c1ncc(C(=O)[O-])cn1 258467191 344944409 /nfs/dbraw/zinc/94/44/09/344944409.db2.gz HVKFIOZKBKDDJI-SCSAIBSYSA-N 0 0 167.168 0.195 10 0 ACAERN COC(=O)C1(CN2CCOCC2)CC1 258551834 344944811 /nfs/dbraw/zinc/94/48/11/344944811.db2.gz AQDRMPFXYRGOTM-UHFFFAOYSA-N 0 0 199.250 0.272 10 0 ACAERN CCN(CC)C(=O)C1(C(=O)OC)CC1 258638141 344945157 /nfs/dbraw/zinc/94/51/57/344945157.db2.gz DSTMINRNTNVRNM-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CC[C@@H](C(=O)OC)C(=O)N(C)CC 258699312 344945195 /nfs/dbraw/zinc/94/51/95/344945195.db2.gz GCZITDAUYBJOBT-SSDOTTSWSA-N 0 0 187.239 0.664 10 0 ACAERN C[C@H](O)C(=O)N(C)Cc1ccc[nH]1 258662802 344945212 /nfs/dbraw/zinc/94/52/12/344945212.db2.gz BPXPPWVTDNLXMZ-ZETCQYMHSA-N 0 0 182.223 0.354 10 0 ACAERN CC[C@H](C(=O)OC)C(=O)N(C)CC 258699313 344945298 /nfs/dbraw/zinc/94/52/98/344945298.db2.gz GCZITDAUYBJOBT-ZETCQYMHSA-N 0 0 187.239 0.664 10 0 ACAERN C[C@@H](O)C(=O)N(C)Cc1ccc[nH]1 258662797 344945452 /nfs/dbraw/zinc/94/54/52/344945452.db2.gz BPXPPWVTDNLXMZ-SSDOTTSWSA-N 0 0 182.223 0.354 10 0 ACAERN CCOC(=O)CC(=O)N(C)C(C)C 258744376 344945783 /nfs/dbraw/zinc/94/57/83/344945783.db2.gz FWJMZBMYBFVZOY-UHFFFAOYSA-N 0 0 187.239 0.806 10 0 ACAERN CCOC(=O)CC(=O)NC1CC1 258883090 344946221 /nfs/dbraw/zinc/94/62/21/344946221.db2.gz DZHMBBPMDDQFDN-UHFFFAOYSA-N 0 0 171.196 0.218 10 0 ACAERN Cc1ccc(CN(C)C(=O)[C@H](C)O)o1 258893492 344946289 /nfs/dbraw/zinc/94/62/89/344946289.db2.gz TXEMSTQHHXCYEQ-QMMMGPOBSA-N 0 0 197.234 0.927 10 0 ACAERN CNC(=O)c1ccc2[nH]c(=O)oc2c1 259100349 344947458 /nfs/dbraw/zinc/94/74/58/344947458.db2.gz HLQRWDFAEKENPR-UHFFFAOYSA-N 0 0 192.174 0.481 10 0 ACAERN CNC(=O)c1ccc2oc(=O)[nH]c2c1 259083981 344947583 /nfs/dbraw/zinc/94/75/83/344947583.db2.gz GGMGNTMBAUSRDR-UHFFFAOYSA-N 0 0 192.174 0.481 10 0 ACAERN CC[C@@H](NC(=O)CC1CC1)C(=O)OC 259263937 344947949 /nfs/dbraw/zinc/94/79/49/344947949.db2.gz BKKPYQVVIRGCAU-MRVPVSSYSA-N 0 0 199.250 0.854 10 0 ACAERN CC1(C)[C@@H](O)CCN1C(=O)NC1CC1 259333304 344948523 /nfs/dbraw/zinc/94/85/23/344948523.db2.gz XWYAXAYSYSFYQD-QMMMGPOBSA-N 0 0 198.266 0.704 10 0 ACAERN CC(=O)N[C@H](CO)C1CCC1 259394267 344948647 /nfs/dbraw/zinc/94/86/47/344948647.db2.gz RSPJPRDTTMKWHN-MRVPVSSYSA-N 0 0 157.213 0.284 10 0 ACAERN CC(=O)N[C@@H](CO)C1CCC1 259394269 344948648 /nfs/dbraw/zinc/94/86/48/344948648.db2.gz RSPJPRDTTMKWHN-QMMMGPOBSA-N 0 0 157.213 0.284 10 0 ACAERN CC1(C)[C@H](O)CCN1C(=O)NC1CC1 259333301 344948677 /nfs/dbraw/zinc/94/86/77/344948677.db2.gz XWYAXAYSYSFYQD-MRVPVSSYSA-N 0 0 198.266 0.704 10 0 ACAERN CCOC(=O)c1ccn2nnnc2c1 259502273 344949049 /nfs/dbraw/zinc/94/90/49/344949049.db2.gz AYCNXNJSSRYFGZ-UHFFFAOYSA-N 0 0 192.178 0.301 10 0 ACAERN COC(=O)c1cnc2ncccn12 259532816 344949187 /nfs/dbraw/zinc/94/91/87/344949187.db2.gz AELGGVIHUWCLIW-UHFFFAOYSA-N 0 0 177.163 0.516 10 0 ACAERN CCOC(=O)c1cc(C(=O)OC)on1 259524248 344949196 /nfs/dbraw/zinc/94/91/96/344949196.db2.gz DPAHFDMZSDBDIY-UHFFFAOYSA-N 0 0 199.162 0.638 10 0 ACAERN CCOC(=O)[C@@](C)(O)c1cnn(C)c1 259595387 344949623 /nfs/dbraw/zinc/94/96/23/344949623.db2.gz CFXHNORHDGUSNW-VIFPVBQESA-N 0 0 198.222 0.191 10 0 ACAERN CCOC(=O)[C@](C)(O)c1cnn(C)c1 259595384 344949712 /nfs/dbraw/zinc/94/97/12/344949712.db2.gz CFXHNORHDGUSNW-SECBINFHSA-N 0 0 198.222 0.191 10 0 ACAERN COC(=O)c1cc(N(C)C)[nH]c(=O)c1 259616164 344950053 /nfs/dbraw/zinc/95/00/53/344950053.db2.gz FKQNHBBGGGUNQY-UHFFFAOYSA-N 0 0 196.206 0.640 10 0 ACAERN COC(=O)c1cc2c([nH]1)CCOC2 259768843 344950549 /nfs/dbraw/zinc/95/05/49/344950549.db2.gz GIDMJEYPANOLFO-UHFFFAOYSA-N 0 0 181.191 0.874 10 0 ACAERN COC(=O)[C@H]1CCCOCC1 259791275 344951046 /nfs/dbraw/zinc/95/10/46/344951046.db2.gz IRNDARXBNMIWLV-ZETCQYMHSA-N 0 0 158.197 0.976 10 0 ACAERN COC(=O)C[C@@H]1CCOC[C@@H]1OC 259803207 344951063 /nfs/dbraw/zinc/95/10/63/344951063.db2.gz KDCVFJNVDVVBPJ-YUMQZZPRSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)C[C@H]1CCOC[C@H]1OC 259803197 344951064 /nfs/dbraw/zinc/95/10/64/344951064.db2.gz KDCVFJNVDVVBPJ-HTQZYQBOSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)C[C@@H]1CCOC[C@H]1OC 259803200 344951098 /nfs/dbraw/zinc/95/10/98/344951098.db2.gz KDCVFJNVDVVBPJ-JGVFFNPUSA-N 0 0 188.223 0.601 10 0 ACAERN CCOc1nc(C(=O)OC)co1 259786960 344951182 /nfs/dbraw/zinc/95/11/82/344951182.db2.gz IGWJNNZIQMYYCM-UHFFFAOYSA-N 0 0 171.152 0.860 10 0 ACAERN COC(=O)C[C@H]1CCOC[C@@H]1OC 259803203 344951186 /nfs/dbraw/zinc/95/11/86/344951186.db2.gz KDCVFJNVDVVBPJ-SFYZADRCSA-N 0 0 188.223 0.601 10 0 ACAERN CCOC(=O)c1noc(C=O)c1C 259900624 344951401 /nfs/dbraw/zinc/95/14/01/344951401.db2.gz XKLKBDYPDAESDC-UHFFFAOYSA-N 0 0 183.163 0.972 10 0 ACAERN COC(=O)CN(C)Cc1cc[nH]n1 259879410 344951479 /nfs/dbraw/zinc/95/14/79/344951479.db2.gz VEYTZBPBRFMICJ-UHFFFAOYSA-N 0 0 183.211 0.015 10 0 ACAERN COC(=O)CN(C)Cc1n[nH]cc1C 259904465 344951566 /nfs/dbraw/zinc/95/15/66/344951566.db2.gz YLXZEGXBWSSISX-UHFFFAOYSA-N 0 0 197.238 0.323 10 0 ACAERN COC(=O)c1cnnc(C)c1 259855368 344951625 /nfs/dbraw/zinc/95/16/25/344951625.db2.gz RPJBIBIPFOVQIE-UHFFFAOYSA-N 0 0 152.153 0.572 10 0 ACAERN CCOC(=O)CCc1cn(C)nn1 259903632 344951668 /nfs/dbraw/zinc/95/16/68/344951668.db2.gz XXTGYZWYSCSNAH-UHFFFAOYSA-N 0 0 183.211 0.311 10 0 ACAERN CCOC(=O)[C@@H]1CC[C@H](NC(C)=O)C1 260049384 344951906 /nfs/dbraw/zinc/95/19/06/344951906.db2.gz PFNBXDALMRVGMQ-BDAKNGLRSA-N 0 0 199.250 0.854 10 0 ACAERN CCNC(=O)c1cc(C(=O)OC)on1 260013489 344951911 /nfs/dbraw/zinc/95/19/11/344951911.db2.gz DNNCVOBPRHHHKU-UHFFFAOYSA-N 0 0 198.178 0.211 10 0 ACAERN COC(=O)C1CN(CC(F)(F)F)C1 260079045 344952013 /nfs/dbraw/zinc/95/20/13/344952013.db2.gz NHHMDIKRBHWPHW-UHFFFAOYSA-N 0 0 197.156 0.654 10 0 ACAERN COC(=O)c1cnc2n1CCOC2 260448525 344952842 /nfs/dbraw/zinc/95/28/42/344952842.db2.gz NLQYVEOCLSIBTM-UHFFFAOYSA-N 0 0 182.179 0.200 10 0 ACAERN CCOC(=O)[C@@]1(COC)CCOC1 260443315 344952954 /nfs/dbraw/zinc/95/29/54/344952954.db2.gz DSBYWCRYAVFDST-SECBINFHSA-N 0 0 188.223 0.603 10 0 ACAERN CCOC(=O)[C@]1(COC)CCOC1 260443317 344953064 /nfs/dbraw/zinc/95/30/64/344953064.db2.gz DSBYWCRYAVFDST-VIFPVBQESA-N 0 0 188.223 0.603 10 0 ACAERN CCOC(=O)c1cc(C(=O)NC)on1 260347675 344953090 /nfs/dbraw/zinc/95/30/90/344953090.db2.gz ZYJOWTZYRFUWHG-UHFFFAOYSA-N 0 0 198.178 0.211 10 0 ACAERN COC(=O)c1cn(C2CCC2)nn1 260412040 344953103 /nfs/dbraw/zinc/95/31/03/344953103.db2.gz CDGAMAOOEQDETL-UHFFFAOYSA-N 0 0 181.195 0.790 10 0 ACAERN COC(=O)[C@H]1CCCO[C@H]1C 260717148 344953384 /nfs/dbraw/zinc/95/33/84/344953384.db2.gz IRGVSUQRMICSOW-BQBZGAKWSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)c1cnc2c(c1)COC2 260570515 344953387 /nfs/dbraw/zinc/95/33/87/344953387.db2.gz UPPTUWRQGAPARZ-UHFFFAOYSA-N 0 0 179.175 0.898 10 0 ACAERN COC(=O)[C@@H]1CCCO[C@@H]1C 260717152 344953393 /nfs/dbraw/zinc/95/33/93/344953393.db2.gz IRGVSUQRMICSOW-RNFRBKRXSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)c1cnc(N2CCC2)cn1 260772612 344953402 /nfs/dbraw/zinc/95/34/02/344953402.db2.gz ZICCFRMAZFQQPM-UHFFFAOYSA-N 0 0 193.206 0.473 10 0 ACAERN COC(=O)[C@@H]1CCOC[C@H]1C 260571467 344953441 /nfs/dbraw/zinc/95/34/41/344953441.db2.gz YNTCDQNUZOQGCO-RNFRBKRXSA-N 0 0 158.197 0.832 10 0 ACAERN COC(=O)[C@H]1CCCO[C@@H]1C 260717155 344953533 /nfs/dbraw/zinc/95/35/33/344953533.db2.gz IRGVSUQRMICSOW-RQJHMYQMSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@H]1CCCO[C@H]1C 260717150 344953589 /nfs/dbraw/zinc/95/35/89/344953589.db2.gz IRGVSUQRMICSOW-NKWVEPMBSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@H]1CCOC[C@@H]1C 260571459 344953646 /nfs/dbraw/zinc/95/36/46/344953646.db2.gz YNTCDQNUZOQGCO-NKWVEPMBSA-N 0 0 158.197 0.832 10 0 ACAERN COC(=O)[C@H]1CCOC[C@H]1C 260571475 344953652 /nfs/dbraw/zinc/95/36/52/344953652.db2.gz YNTCDQNUZOQGCO-RQJHMYQMSA-N 0 0 158.197 0.832 10 0 ACAERN CCO[C@@]1(C(=O)OC)CCOC1 260893837 344953965 /nfs/dbraw/zinc/95/39/65/344953965.db2.gz PTQWHXHXSGGUAW-QMMMGPOBSA-N 0 0 174.196 0.355 10 0 ACAERN CCOC(=O)[C@]1(OCC)CCOC1 260853709 344954017 /nfs/dbraw/zinc/95/40/17/344954017.db2.gz IAIRVXYAIOCBAB-VIFPVBQESA-N 0 0 188.223 0.745 10 0 ACAERN CCOC(=O)[C@@]1(OCC)CCOC1 260853706 344954035 /nfs/dbraw/zinc/95/40/35/344954035.db2.gz IAIRVXYAIOCBAB-SECBINFHSA-N 0 0 188.223 0.745 10 0 ACAERN COC(=O)c1ccc2c(n1)OCCO2 260937478 344954173 /nfs/dbraw/zinc/95/41/73/344954173.db2.gz JYUCJYDRRVNVAE-UHFFFAOYSA-N 0 0 195.174 0.639 10 0 ACAERN COC(=O)C1(Cn2cncn2)CC1 260971341 344954457 /nfs/dbraw/zinc/95/44/57/344954457.db2.gz KWPBERUFYXKBIV-UHFFFAOYSA-N 0 0 181.195 0.231 10 0 ACAERN CCOCC1(C(=O)OC)CC1 261110074 344954470 /nfs/dbraw/zinc/95/44/70/344954470.db2.gz FREMWYLPYVARGX-UHFFFAOYSA-N 0 0 158.197 0.976 10 0 ACAERN COC(=O)C1(Cn2cccn2)CC1 260999663 344954475 /nfs/dbraw/zinc/95/44/75/344954475.db2.gz SKJYOXPOGBDGHG-UHFFFAOYSA-N 0 0 180.207 0.836 10 0 ACAERN COC(=O)c1cc2c([nH]1)COC2 261046698 344954571 /nfs/dbraw/zinc/95/45/71/344954571.db2.gz DRXWOUMUMBPISB-UHFFFAOYSA-N 0 0 167.164 0.832 10 0 ACAERN COC(=O)C1(Cn2ccnn2)CC1 261005865 344954595 /nfs/dbraw/zinc/95/45/95/344954595.db2.gz USPJDBBYOIDXCD-UHFFFAOYSA-N 0 0 181.195 0.231 10 0 ACAERN CCOC(=O)C1(CCO)CC1 261033340 344954650 /nfs/dbraw/zinc/95/46/50/344954650.db2.gz BHZKEXBLUZADRC-UHFFFAOYSA-N 0 0 158.197 0.712 10 0 ACAERN CCOC(=O)[C@@H]1CN(C)C[C@H](C)O1 261118024 344954795 /nfs/dbraw/zinc/95/47/95/344954795.db2.gz CTWSFKFLCTXKST-YUMQZZPRSA-N 0 0 187.239 0.269 10 0 ACAERN COC(=O)[C@H]1CC[C@@H](OC)C1 261149733 344954857 /nfs/dbraw/zinc/95/48/57/344954857.db2.gz REYUVVKXGLGYQP-NKWVEPMBSA-N 0 0 158.197 0.975 10 0 ACAERN CCOC(=O)[C@@]1(OC)CCOC1 261162623 344954863 /nfs/dbraw/zinc/95/48/63/344954863.db2.gz XFIAPVNWCONZSF-MRVPVSSYSA-N 0 0 174.196 0.355 10 0 ACAERN CCOC(=O)[C@]1(OC)CCOC1 261162624 344954927 /nfs/dbraw/zinc/95/49/27/344954927.db2.gz XFIAPVNWCONZSF-QMMMGPOBSA-N 0 0 174.196 0.355 10 0 ACAERN COC(=O)[C@@H]1CC[C@H](OC)C1 261149735 344954987 /nfs/dbraw/zinc/95/49/87/344954987.db2.gz REYUVVKXGLGYQP-RQJHMYQMSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H](OC)C1 261149734 344955021 /nfs/dbraw/zinc/95/50/21/344955021.db2.gz REYUVVKXGLGYQP-RNFRBKRXSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@H]1CC[C@H](OC)C1 261149732 344955048 /nfs/dbraw/zinc/95/50/48/344955048.db2.gz REYUVVKXGLGYQP-BQBZGAKWSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)Cc1c[n-]n(C(C)C)c1=O 261237708 344955262 /nfs/dbraw/zinc/95/52/62/344955262.db2.gz YDAFHERXERYWNR-SSDOTTSWSA-N 0 0 198.222 0.402 10 0 ACAERN COC(=O)Cc1cnn2c1CCCC2 261222013 344955328 /nfs/dbraw/zinc/95/53/28/344955328.db2.gz NSYJIAAVTJPQHM-UHFFFAOYSA-N 0 0 194.234 0.935 10 0 ACAERN COC(=O)Cc1c[n-]n(C(C)C)c1=O 261237709 344955361 /nfs/dbraw/zinc/95/53/61/344955361.db2.gz YDAFHERXERYWNR-ZETCQYMHSA-N 0 0 198.222 0.402 10 0 ACAERN COC(=O)c1nnn(C(C)(C)C)n1 261186416 344955381 /nfs/dbraw/zinc/95/53/81/344955381.db2.gz HVHPZMLRBQOUAN-UHFFFAOYSA-N 0 0 184.199 0.215 10 0 ACAERN COC(=O)[C@H](OC)C1CCC1 261197448 344955473 /nfs/dbraw/zinc/95/54/73/344955473.db2.gz UTQHNXMOUFZQJG-SSDOTTSWSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@H](OC)C1CCC1 261197449 344955496 /nfs/dbraw/zinc/95/54/96/344955496.db2.gz UTQHNXMOUFZQJG-ZETCQYMHSA-N 0 0 158.197 0.975 10 0 ACAERN CCOC(=O)[C@H](OC)[C@H]1CCOC1 261328505 344955678 /nfs/dbraw/zinc/95/56/78/344955678.db2.gz SEAPFWFPMXBQME-JGVFFNPUSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)[C@H](OC)[C@@H]1CCOC1 261335501 344955690 /nfs/dbraw/zinc/95/56/90/344955690.db2.gz ZZCRKVHFVJCUKK-RNFRBKRXSA-N 0 0 174.196 0.211 10 0 ACAERN CCOC(=O)CN1CC[C@@H](F)C1 261319009 344955699 /nfs/dbraw/zinc/95/56/99/344955699.db2.gz GKYWKGRCSWGTEF-SSDOTTSWSA-N 0 0 175.203 0.593 10 0 ACAERN COC(=O)[C@H](OC)[C@H]1CCOC1 261335500 344955746 /nfs/dbraw/zinc/95/57/46/344955746.db2.gz ZZCRKVHFVJCUKK-NKWVEPMBSA-N 0 0 174.196 0.211 10 0 ACAERN CCOC(=O)[C@@H](OC)[C@H]1CCOC1 261328507 344955771 /nfs/dbraw/zinc/95/57/71/344955771.db2.gz SEAPFWFPMXBQME-YUMQZZPRSA-N 0 0 188.223 0.601 10 0 ACAERN CCOC(=O)[C@H](C)N1CC[C@@H](F)C1 261318344 344955780 /nfs/dbraw/zinc/95/57/80/344955780.db2.gz FPVZSUVQWMFPRE-JGVFFNPUSA-N 0 0 189.230 0.982 10 0 ACAERN COC(=O)CN1CCC[C@@](C)(F)C1 261322069 344955808 /nfs/dbraw/zinc/95/58/08/344955808.db2.gz KBXVVZKHVAHZHV-SECBINFHSA-N 0 0 189.230 0.983 10 0 ACAERN CCOC(=O)[C@@H](C)N1CC[C@@H](F)C1 261318343 344955834 /nfs/dbraw/zinc/95/58/34/344955834.db2.gz FPVZSUVQWMFPRE-HTQZYQBOSA-N 0 0 189.230 0.982 10 0 ACAERN CCOC(=O)[C@H](OC)[C@@H]1CCOC1 261328504 344955869 /nfs/dbraw/zinc/95/58/69/344955869.db2.gz SEAPFWFPMXBQME-HTQZYQBOSA-N 0 0 188.223 0.601 10 0 ACAERN COC(=O)[C@@H](OC)[C@@H]1CCOC1 261335502 344955879 /nfs/dbraw/zinc/95/58/79/344955879.db2.gz ZZCRKVHFVJCUKK-RQJHMYQMSA-N 0 0 174.196 0.211 10 0 ACAERN COC(=O)[C@@H](OC)[C@H]1CCOC1 261335499 344956020 /nfs/dbraw/zinc/95/60/20/344956020.db2.gz ZZCRKVHFVJCUKK-BQBZGAKWSA-N 0 0 174.196 0.211 10 0 ACAERN CCOC(=O)[C@@H](OC)[C@@H]1CCOC1 261328506 344956052 /nfs/dbraw/zinc/95/60/52/344956052.db2.gz SEAPFWFPMXBQME-SFYZADRCSA-N 0 0 188.223 0.601 10 0 ACAERN O=[N+]([O-])C1=CCOCC1 261494014 344956295 /nfs/dbraw/zinc/95/62/95/344956295.db2.gz NZVDHFZMQYVNQN-UHFFFAOYSA-N 0 0 129.115 0.567 10 0 ACAERN COC(=O)[C@H]1C[C@H](C(=O)OC)C1 263583769 344956764 /nfs/dbraw/zinc/95/67/64/344956764.db2.gz NHPHHNLWGXBMKP-IZLXSQMJSA-N 0 0 172.180 0.359 10 0 ACAERN O=C1C=C[C@]2(CCOCO2)O1 299823854 344957185 /nfs/dbraw/zinc/95/71/85/344957185.db2.gz BOGBSHMYJMZOFS-SSDOTTSWSA-N 0 0 156.137 0.190 10 0 ACAERN C[N@@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] 299891596 344957450 /nfs/dbraw/zinc/95/74/50/344957450.db2.gz WOPPMHHFSDFESV-RNJXMRFFSA-N 0 0 169.224 0.801 10 0 ACAERN C[N@@H+]1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] 299891597 344957471 /nfs/dbraw/zinc/95/74/71/344957471.db2.gz WOPPMHHFSDFESV-XLPZGREQSA-N 0 0 169.224 0.801 10 0 ACAERN C[C@H]1CCN(c2cnccn2)C[C@H]1O 299891431 344957516 /nfs/dbraw/zinc/95/75/16/344957516.db2.gz RUUBFWWWLOFVPY-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H]1CCN(c2cnccn2)C[C@H]1O 299891432 344957938 /nfs/dbraw/zinc/95/79/38/344957938.db2.gz RUUBFWWWLOFVPY-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN CO[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@H]21 299894847 344958223 /nfs/dbraw/zinc/95/82/23/344958223.db2.gz BBTAYZSHOTTXQO-XLPZGREQSA-N 0 0 184.239 0.052 10 0 ACAERN CO[N-]C(=O)[C@@H]1[NH2+]C[C@H]2CCC[C@H]21 299894846 344958260 /nfs/dbraw/zinc/95/82/60/344958260.db2.gz BBTAYZSHOTTXQO-BWZBUEFSSA-N 0 0 184.239 0.052 10 0 ACAERN CN1C(=O)[C@@H]2[C@@H]3CCC[C@H]3CN2C1=O 299895114 344958401 /nfs/dbraw/zinc/95/84/01/344958401.db2.gz FIUJEFAIVMXWOO-RNJXMRFFSA-N 0 0 194.234 0.679 10 0 ACAERN O=C1NC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]12 299895270 344958499 /nfs/dbraw/zinc/95/84/99/344958499.db2.gz GAEJQSVZDXZYCU-LYFYHCNISA-N 0 0 180.207 0.337 10 0 ACAERN CN1C(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C1=O 299895113 344958569 /nfs/dbraw/zinc/95/85/69/344958569.db2.gz FIUJEFAIVMXWOO-FXQIFTODSA-N 0 0 194.234 0.679 10 0 ACAERN O=C1NC(=O)N2C[C@@H]3CCC[C@H]3[C@H]12 299895271 344958668 /nfs/dbraw/zinc/95/86/68/344958668.db2.gz GAEJQSVZDXZYCU-RRKCRQDMSA-N 0 0 180.207 0.337 10 0 ACAERN C[C@@H]1CCN(Cc2ncon2)[C@H]1CO 299905180 344959112 /nfs/dbraw/zinc/95/91/12/344959112.db2.gz CZLTZCQECRFDTG-SFYZADRCSA-N 0 0 197.238 0.272 10 0 ACAERN C[C@H]1CCN(Cc2ncon2)[C@H]1CO 299905181 344959216 /nfs/dbraw/zinc/95/92/16/344959216.db2.gz CZLTZCQECRFDTG-YUMQZZPRSA-N 0 0 197.238 0.272 10 0 ACAERN CCO[N-]C(=O)[C@@H]1[NH2+]C[C@H]2CCC[C@H]21 299899414 344959385 /nfs/dbraw/zinc/95/93/85/344959385.db2.gz YUIXWKNPLXFTOH-IWSPIJDZSA-N 0 0 198.266 0.442 10 0 ACAERN C[C@H]1CCN(c2cccnn2)[C@H]1CO 299912729 344959625 /nfs/dbraw/zinc/95/96/25/344959625.db2.gz PQVSQMXXUHYWQI-IUCAKERBSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H]1CCN(c2nncs2)C[C@H]1O 299910547 344959883 /nfs/dbraw/zinc/95/98/83/344959883.db2.gz LYWDXEPWIRYTCG-RNFRBKRXSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@H]1CCN(c2nncs2)C[C@H]1O 299910546 344959911 /nfs/dbraw/zinc/95/99/11/344959911.db2.gz LYWDXEPWIRYTCG-NKWVEPMBSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@H]1CCN(c2cccnn2)[C@H]1CO 299912728 344960233 /nfs/dbraw/zinc/96/02/33/344960233.db2.gz PQVSQMXXUHYWQI-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@H]1CC[N@@H+](/C=C/C(=O)[O-])C[C@H]1O 299920737 344960520 /nfs/dbraw/zinc/96/05/20/344960520.db2.gz YNQLNBAOIKDXCR-IQPYVPGXSA-N 0 0 185.223 0.287 10 0 ACAERN C[C@@H]1CC[N@@H+](/C=C/C(=O)[O-])C[C@H]1O 299920738 344960821 /nfs/dbraw/zinc/96/08/21/344960821.db2.gz YNQLNBAOIKDXCR-LFHXBRCSSA-N 0 0 185.223 0.287 10 0 ACAERN O=c1[nH]ccn1[C@H]1CC[C@H](O)CC1 299994518 344961500 /nfs/dbraw/zinc/96/15/00/344961500.db2.gz MBCNHGMEMOTVSA-ZKCHVHJHSA-N 0 0 182.223 0.652 10 0 ACAERN C[C@@H]1C[C@H]([C@H](O)c2ccn(C)n2)CO1 299995915 344962046 /nfs/dbraw/zinc/96/20/46/344962046.db2.gz PYJXEFPSSYLVMY-WEDXCCLWSA-N 0 0 196.250 0.879 10 0 ACAERN COC(=O)[C@H](N[C@@H]1C[C@H]1C)C1CC1 300008015 344962103 /nfs/dbraw/zinc/96/21/03/344962103.db2.gz HNGSDQRAQVSJMO-FTLITQJKSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1C[C@@H]([C@H](O)c2ccn(C)n2)CO1 299995914 344962170 /nfs/dbraw/zinc/96/21/70/344962170.db2.gz PYJXEFPSSYLVMY-MRTMQBJTSA-N 0 0 196.250 0.879 10 0 ACAERN CC1=C[C@H](C)C[C@@H]([C@H](O)C(N)=O)C1 300013307 344962937 /nfs/dbraw/zinc/96/29/37/344962937.db2.gz ZSKURXBYSXFPTR-ZQARSLAVSA-N 0 0 183.251 0.825 10 0 ACAERN CC1=C[C@H](C)C[C@H]([C@H](O)C(N)=O)C1 300013306 344962969 /nfs/dbraw/zinc/96/29/69/344962969.db2.gz ZSKURXBYSXFPTR-XVYDVKMFSA-N 0 0 183.251 0.825 10 0 ACAERN C[C@@]1(O)CC[N@@H+]([C@H]2CCCC2=O)C1 300030567 344963347 /nfs/dbraw/zinc/96/33/47/344963347.db2.gz KZOZJWYQCQLHJW-WCBMZHEXSA-N 0 0 183.251 0.565 10 0 ACAERN FC(F)(F)[C@@H]1CCNc2nnnn21 300025250 344963757 /nfs/dbraw/zinc/96/37/57/344963757.db2.gz HOSWVTLPJPJEPX-VKHMYHEASA-N 0 0 193.132 0.592 10 0 ACAERN C[C@]1(O)CC[N@@H+]([C@H]2CCCC2=O)C1 300030570 344963777 /nfs/dbraw/zinc/96/37/77/344963777.db2.gz KZOZJWYQCQLHJW-WPRPVWTQSA-N 0 0 183.251 0.565 10 0 ACAERN C[C@@H](O)[C@H](O)c1cccnc1N 300036263 344963803 /nfs/dbraw/zinc/96/38/03/344963803.db2.gz BNLAVMMRGPNTQE-VDTYLAMSSA-N 0 0 168.196 0.078 10 0 ACAERN C[C@@H](O)[C@H](O)Cc1cccnc1 300037668 344964128 /nfs/dbraw/zinc/96/41/28/344964128.db2.gz HEVIMQQBKLEUHN-VXNVDRBHSA-N 0 0 167.208 0.366 10 0 ACAERN Cc1cnc(N)c([C@@H](O)[C@@H](C)O)c1 300040931 344964342 /nfs/dbraw/zinc/96/43/42/344964342.db2.gz VAURIEZEIDETMZ-SVRRBLITSA-N 0 0 182.223 0.386 10 0 ACAERN C[C@H]1C[N@@H+](C2CC2)C[C@H]1C(=O)[O-] 300040941 344964383 /nfs/dbraw/zinc/96/43/83/344964383.db2.gz VDBRIAXRYNLWRB-POYBYMJQSA-N 0 0 169.224 0.801 10 0 ACAERN C[C@H](O)[C@H](O)[C@H]1CCc2cccnc21 300041263 344964476 /nfs/dbraw/zinc/96/44/76/344964476.db2.gz XRPZPJPJRQRFHO-ARENWVFISA-N 0 0 193.246 0.853 10 0 ACAERN C[C@@H]1CC[N@H+](CC(=O)[O-])[C@H](CN)C1 300036944 344964508 /nfs/dbraw/zinc/96/45/08/344964508.db2.gz FDPMLEAFAGFQLS-SFYZADRCSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@@H]1CC[N@H+](C2CC2)[C@H]1C(=O)[O-] 300036869 344964579 /nfs/dbraw/zinc/96/45/79/344964579.db2.gz DMEBCIRUGCUKMJ-HTRCEHHLSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@H]1CC[N@H+](C2CC2)[C@H]1C(=O)[O-] 300036871 344964588 /nfs/dbraw/zinc/96/45/88/344964588.db2.gz DMEBCIRUGCUKMJ-POYBYMJQSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H](O)[C@H](O)c1ccncc1F 300038458 344964605 /nfs/dbraw/zinc/96/46/05/344964605.db2.gz KEOHATOAAIXVCH-XRGYYRRGSA-N 0 0 171.171 0.635 10 0 ACAERN C[C@H]1CC[N@H+](CC(=O)[O-])[C@H](CN)C1 300036945 344964638 /nfs/dbraw/zinc/96/46/38/344964638.db2.gz FDPMLEAFAGFQLS-YUMQZZPRSA-N 0 0 186.255 0.130 10 0 ACAERN Cc1ccnc(N)c1[C@@H](O)[C@@H](C)O 300041782 344965074 /nfs/dbraw/zinc/96/50/74/344965074.db2.gz ZIMKGBZWIZVVAS-SVRRBLITSA-N 0 0 182.223 0.386 10 0 ACAERN C[C@H](O)[C@@H](O)[C@H]1CCc2cccnc21 300041264 344965373 /nfs/dbraw/zinc/96/53/73/344965373.db2.gz XRPZPJPJRQRFHO-OVYXKVPISA-N 0 0 193.246 0.853 10 0 ACAERN CO[C@H]1CC[N@@H+]([C@H]2CCCC2=O)C1 300042761 344965477 /nfs/dbraw/zinc/96/54/77/344965477.db2.gz RTRBBXOSTWOZJG-IUCAKERBSA-N 0 0 183.251 0.829 10 0 ACAERN CO[C@@H]1CC[N@@H+]([C@@H]2CCCC2=O)C1 300042762 344965493 /nfs/dbraw/zinc/96/54/93/344965493.db2.gz RTRBBXOSTWOZJG-RKDXNWHRSA-N 0 0 183.251 0.829 10 0 ACAERN CO[C@@H]1CC[N@@H+]([C@H]2CCCC2=O)C1 300042760 344965639 /nfs/dbraw/zinc/96/56/39/344965639.db2.gz RTRBBXOSTWOZJG-BDAKNGLRSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1CC[N@@H+]([C@H](C)C(=O)[O-])C[C@H]1O 300047451 344965924 /nfs/dbraw/zinc/96/59/24/344965924.db2.gz DSMWVJMEWQCKQP-BWZBUEFSSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)[C@H](O)C1 300047452 344966380 /nfs/dbraw/zinc/96/63/80/344966380.db2.gz DSMWVJMEWQCKQP-GJMOJQLCSA-N 0 0 187.239 0.162 10 0 ACAERN O[C@@H]1CCOC[C@@H]1C[C@H]1CCOC1 300052234 344967560 /nfs/dbraw/zinc/96/75/60/344967560.db2.gz DIELWZSOVVDPPX-KXUCPTDWSA-N 0 0 186.251 0.810 10 0 ACAERN C[C@H](O)[C@H](C)[C@H]1COCCC1=O 300051851 344967954 /nfs/dbraw/zinc/96/79/54/344967954.db2.gz AUKXYHSEUMOVRQ-BIIVOSGPSA-N 0 0 172.224 0.609 10 0 ACAERN C[C@H](O)[C@@H](C)[C@H]1COCCC1=O 300051852 344968190 /nfs/dbraw/zinc/96/81/90/344968190.db2.gz AUKXYHSEUMOVRQ-GJMOJQLCSA-N 0 0 172.224 0.609 10 0 ACAERN O[C@@H]1CCOC[C@H]1C[C@H]1CCOC1 300052237 344968226 /nfs/dbraw/zinc/96/82/26/344968226.db2.gz DIELWZSOVVDPPX-OPRDCNLKSA-N 0 0 186.251 0.810 10 0 ACAERN O=C1CCOC[C@@H]1[C@@H]1CCC[C@H]1O 300053380 344968529 /nfs/dbraw/zinc/96/85/29/344968529.db2.gz QGEHGFODHRQRJN-DJLDLDEBSA-N 0 0 184.235 0.753 10 0 ACAERN C[C@H](CO)C[C@@H]1COCC[C@H]1O 300053747 344968530 /nfs/dbraw/zinc/96/85/30/344968530.db2.gz WASDUYAVOXKHKO-DJLDLDEBSA-N 0 0 174.240 0.402 10 0 ACAERN CC[C@](C)(O)C[C@@H]1COCC[C@H]1O 300052641 344968534 /nfs/dbraw/zinc/96/85/34/344968534.db2.gz HWIDINFSAZXSMM-BBBLOLIVSA-N 0 0 188.267 0.935 10 0 ACAERN O=C1CCOC[C@@H]1[C@H]1CCC[C@H]1O 300053382 344968592 /nfs/dbraw/zinc/96/85/92/344968592.db2.gz QGEHGFODHRQRJN-IWSPIJDZSA-N 0 0 184.235 0.753 10 0 ACAERN C[C@H](CO)C[C@H]1COCC[C@H]1O 300053748 344968652 /nfs/dbraw/zinc/96/86/52/344968652.db2.gz WASDUYAVOXKHKO-XHNCKOQMSA-N 0 0 174.240 0.402 10 0 ACAERN CC[C@](C)(O)C[C@H]1COCC[C@H]1O 300052639 344968855 /nfs/dbraw/zinc/96/88/55/344968855.db2.gz HWIDINFSAZXSMM-AEJSXWLSSA-N 0 0 188.267 0.935 10 0 ACAERN C[C@H]1CCC[N@H+](C)[C@H]1C(=O)[O-] 300202012 344970282 /nfs/dbraw/zinc/97/02/82/344970282.db2.gz VTTHLLTXRBAJTF-NKWVEPMBSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@H](O[C@@H]1CC[C@H]([NH3+])C1)C(=O)[O-] 300208649 344970275 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344987420 /nfs/dbraw/zinc/98/74/20/344987420.db2.gz QGZBTQMKELXZKV-SCSAIBSYSA-N 0 0 169.184 0.472 10 0 ACAERN CCc1nc(N)ncc1CO 300747453 344987453 /nfs/dbraw/zinc/98/74/53/344987453.db2.gz PPULKCGMVDYTJX-UHFFFAOYSA-N 0 0 153.185 0.114 10 0 ACAERN Cn1nncc1N[C@@H]1CCSC1 300748769 344987547 /nfs/dbraw/zinc/98/75/47/344987547.db2.gz FGMNAWGPWTVQBJ-ZCFIWIBFSA-N 0 0 184.268 0.733 10 0 ACAERN CCc1nc(NC)ncc1CO 300748132 344987607 /nfs/dbraw/zinc/98/76/07/344987607.db2.gz QAKRCCMPDUWIBH-UHFFFAOYSA-N 0 0 167.212 0.573 10 0 ACAERN CO[C@@H](C)c1ncc(N)c(=O)[nH]1 300748559 344987668 /nfs/dbraw/zinc/98/76/68/344987668.db2.gz QGZBTQMKELXZKV-BYPYZUCNSA-N 0 0 169.184 0.472 10 0 ACAERN CCCNc1cnnn1C 300748320 344987690 /nfs/dbraw/zinc/98/76/90/344987690.db2.gz DYHYUCRUYKQMOK-UHFFFAOYSA-N 0 0 140.190 0.637 10 0 ACAERN CCOc1nc(C)ncc1CO 300748370 344987771 /nfs/dbraw/zinc/98/77/71/344987771.db2.gz FCMMDMKEJDMAKB-UHFFFAOYSA-N 0 0 168.196 0.676 10 0 ACAERN C[C@H]1C[C@@H]1CNc1cnnn1C 300749649 344987981 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300750479 344988142 /nfs/dbraw/zinc/98/81/42/344988142.db2.gz GLCRCAHBBSMENO-NTSWFWBYSA-N 0 0 152.201 0.635 10 0 ACAERN Cc1c(N)n[nH]c1[C@@H]1CCOC1 300749543 344988150 /nfs/dbraw/zinc/98/81/50/344988150.db2.gz JXKYLAQXHPSRRK-ZCFIWIBFSA-N 0 0 167.212 0.804 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cnnn1C 300750484 344988159 /nfs/dbraw/zinc/98/81/59/344988159.db2.gz GLCRCAHBBSMENO-WDSKDSINSA-N 0 0 152.201 0.635 10 0 ACAERN C[C@H]1C[C@H]1CNc1cnnn1C 300749648 344988225 /nfs/dbraw/zinc/98/82/25/344988225.db2.gz FXDHVYHEFQWFIK-BQBZGAKWSA-N 0 0 166.228 0.883 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1cnnn1C 300749650 344988257 /nfs/dbraw/zinc/98/82/57/344988257.db2.gz FXDHVYHEFQWFIK-RNFRBKRXSA-N 0 0 166.228 0.883 10 0 ACAERN COCC(=O)N(C)CCCSC 300750913 344988415 /nfs/dbraw/zinc/98/84/15/344988415.db2.gz GTRKXSHBESPGIC-UHFFFAOYSA-N 0 0 191.296 0.844 10 0 ACAERN CCCc1ncc(N)c(=O)[nH]1 300750912 344988468 /nfs/dbraw/zinc/98/84/68/344988468.db2.gz GTPPFIODHZCMJS-UHFFFAOYSA-N 0 0 153.185 0.717 10 0 ACAERN 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C[C@@H]1COCC[C@@H]1NC(=O)C(F)F 300857126 345006462 /nfs/dbraw/zinc/00/64/62/345006462.db2.gz MYXDBHJHDSIGST-RITPCOANSA-N 0 0 193.193 0.793 10 0 ACAERN C[C@@H]1C[C@@H](Nc2cnnn2C)CCO1 300856531 345006509 /nfs/dbraw/zinc/00/65/09/345006509.db2.gz KGAVXRCRVZMDJE-SFYZADRCSA-N 0 0 196.254 0.795 10 0 ACAERN Cn1nncc1-c1cc(=O)cc[nH]1 300858669 345006526 /nfs/dbraw/zinc/00/65/26/345006526.db2.gz KKFVFDLADUBKLL-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN C[C@H]1C[C@H](Nc2cnnn2C)CCO1 300856528 345006551 /nfs/dbraw/zinc/00/65/51/345006551.db2.gz KGAVXRCRVZMDJE-JGVFFNPUSA-N 0 0 196.254 0.795 10 0 ACAERN CC(F)(F)C(=O)NC1COC1 300859139 345006628 /nfs/dbraw/zinc/00/66/28/345006628.db2.gz IRDIXNKVOMEZSU-UHFFFAOYSA-N 0 0 165.139 0.157 10 0 ACAERN C[C@H]1C[C@@H](Nc2cnnn2C)CCO1 300856533 345006697 /nfs/dbraw/zinc/00/66/97/345006697.db2.gz KGAVXRCRVZMDJE-YUMQZZPRSA-N 0 0 196.254 0.795 10 0 ACAERN Cc1cnc(N(C)C)nc1C[NH3+] 300863977 345006985 /nfs/dbraw/zinc/00/69/85/345006985.db2.gz CVGBEZZBZRVCLV-UHFFFAOYSA-N 0 0 166.228 0.310 10 0 ACAERN CC(C)n1ccc(NN)n1 300867917 345007703 /nfs/dbraw/zinc/00/77/03/345007703.db2.gz KEMNTRIYSIFNIW-UHFFFAOYSA-N 0 0 140.190 0.750 10 0 ACAERN C[C@H]1CCCN1c1ncncc1CO 300875323 345008044 /nfs/dbraw/zinc/00/80/44/345008044.db2.gz KOWJQOJFCBNTBB-QMMMGPOBSA-N 0 0 193.250 0.958 10 0 ACAERN CCn1ccc(N[C@@H]2COC[C@H]2O)n1 300877775 345008068 /nfs/dbraw/zinc/00/80/68/345008068.db2.gz MDVBWDZVGFFLJA-HTQZYQBOSA-N 0 0 197.238 0.075 10 0 ACAERN OCc1cncnc1OC1CCC1 300873573 345008133 /nfs/dbraw/zinc/00/81/33/345008133.db2.gz KIRYMXRXBZPMRW-UHFFFAOYSA-N 0 0 180.207 0.900 10 0 ACAERN CCn1ccc(N[C@H]2COC[C@@H]2O)n1 300877781 345008151 /nfs/dbraw/zinc/00/81/51/345008151.db2.gz MDVBWDZVGFFLJA-YUMQZZPRSA-N 0 0 197.238 0.075 10 0 ACAERN C[C@@H]1CCCN1c1ncncc1CO 300875321 345008169 /nfs/dbraw/zinc/00/81/69/345008169.db2.gz KOWJQOJFCBNTBB-MRVPVSSYSA-N 0 0 193.250 0.958 10 0 ACAERN CCn1ccc(N[C@@H]2COC[C@@H]2O)n1 300877779 345008199 /nfs/dbraw/zinc/00/81/99/345008199.db2.gz MDVBWDZVGFFLJA-SFYZADRCSA-N 0 0 197.238 0.075 10 0 ACAERN Cc1cc(-c2nc(N)n[nH]2)nn1C 300872740 345008288 /nfs/dbraw/zinc/00/82/88/345008288.db2.gz KGRPRNLVDCSMST-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN Cc1cc(N)nn1-c1ncns1 300877827 345008565 /nfs/dbraw/zinc/00/85/65/345008565.db2.gz MEPSZIVHZCHYRQ-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN CC(=O)CNC(=O)c1cc(C)n(C)n1 300878923 345008569 /nfs/dbraw/zinc/00/85/69/345008569.db2.gz LEHBNAREBXYCHX-UHFFFAOYSA-N 0 0 195.222 0.047 10 0 ACAERN Cc1cc(NC(N)=S)nn1C 300880088 345008648 /nfs/dbraw/zinc/00/86/48/345008648.db2.gz MQKBXWWLBBOXHN-UHFFFAOYSA-N 0 0 170.241 0.384 10 0 ACAERN C[C@H]1COCC[C@H]1C(=O)N(C)C 300886567 345009117 /nfs/dbraw/zinc/00/91/17/345009117.db2.gz SUXPFWGYUKTNHM-JGVFFNPUSA-N 0 0 171.240 0.747 10 0 ACAERN C[C@@H]1COCC[C@@H]1C(=O)N(C)C 300886570 345009126 /nfs/dbraw/zinc/00/91/26/345009126.db2.gz SUXPFWGYUKTNHM-SFYZADRCSA-N 0 0 171.240 0.747 10 0 ACAERN C[C@@H]1COCC[C@H]1C(=O)N(C)C 300886564 345009200 /nfs/dbraw/zinc/00/92/00/345009200.db2.gz SUXPFWGYUKTNHM-HTQZYQBOSA-N 0 0 171.240 0.747 10 0 ACAERN CC(C)c1nn(C)cc1NCC(N)=O 300888559 345009287 /nfs/dbraw/zinc/00/92/87/345009287.db2.gz CHPWIHRMWZCZNX-UHFFFAOYSA-N 0 0 196.254 0.441 10 0 ACAERN C[C@H]1COCC[C@@H]1C(=O)N(C)C 300886573 345009305 /nfs/dbraw/zinc/00/93/05/345009305.db2.gz SUXPFWGYUKTNHM-YUMQZZPRSA-N 0 0 171.240 0.747 10 0 ACAERN CCn1ccc(-n2ncc(N)n2)n1 300888175 345009330 /nfs/dbraw/zinc/00/93/30/345009330.db2.gz OASCUUOCMKAXCK-UHFFFAOYSA-N 0 0 178.199 0.066 10 0 ACAERN CCn1nncc1-c1cnc(N)cn1 300884913 345009400 /nfs/dbraw/zinc/00/94/00/345009400.db2.gz OYINNGFOCWUDRU-UHFFFAOYSA-N 0 0 190.210 0.337 10 0 ACAERN CCn1nncc1[C@H](O)c1ccoc1 300893306 345009630 /nfs/dbraw/zinc/00/96/30/345009630.db2.gz PYIKPZDXHRWTJH-SECBINFHSA-N 0 0 193.206 0.973 10 0 ACAERN CCn1nncc1C1(O)CCOCC1 300891135 345009635 /nfs/dbraw/zinc/00/96/35/345009635.db2.gz PQVWWRPPSWILFK-UHFFFAOYSA-N 0 0 197.238 0.296 10 0 ACAERN Cc1cc(NC#N)nn1C 300892984 345009777 /nfs/dbraw/zinc/00/97/77/345009777.db2.gz OVZBPLVVQGSCGD-UHFFFAOYSA-N 0 0 136.158 0.622 10 0 ACAERN CCn1nncc1[C@@H](O)c1ccoc1 300893309 345010310 /nfs/dbraw/zinc/01/03/10/345010310.db2.gz PYIKPZDXHRWTJH-VIFPVBQESA-N 0 0 193.206 0.973 10 0 ACAERN CCn1nncc1[C@H](O)C(F)(F)F 300895153 345010411 /nfs/dbraw/zinc/01/04/11/345010411.db2.gz QDHQOFVNEIQHBW-YFKPBYRVSA-N 0 0 195.144 0.894 10 0 ACAERN Cc1cc(NC[C@@H](C)O)nn1C 300894722 345010419 /nfs/dbraw/zinc/01/04/19/345010419.db2.gz PBJZNJOWCDWEBU-SSDOTTSWSA-N 0 0 169.228 0.521 10 0 ACAERN Cc1cc(NC[C@H](C)O)nn1C 300894724 345010476 /nfs/dbraw/zinc/01/04/76/345010476.db2.gz PBJZNJOWCDWEBU-ZETCQYMHSA-N 0 0 169.228 0.521 10 0 ACAERN CON[C@@H](C)C(C)(C)OC 300899792 345010692 /nfs/dbraw/zinc/01/06/92/345010692.db2.gz CCXCINDGLMNKGN-LURJTMIESA-N 0 0 147.218 0.951 10 0 ACAERN CON[C@H](C)C(C)(C)OC 300899793 345010700 /nfs/dbraw/zinc/01/07/00/345010700.db2.gz CCXCINDGLMNKGN-ZCFIWIBFSA-N 0 0 147.218 0.951 10 0 ACAERN Cc1cc(N)nn1-c1nncs1 300901913 345010719 /nfs/dbraw/zinc/01/07/19/345010719.db2.gz QGBJQUJAOJSQBJ-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN Cc1cc(C(=O)NC#N)nc(Cl)n1 300899693 345010916 /nfs/dbraw/zinc/01/09/16/345010916.db2.gz NLTPQYIVRXPTKW-UHFFFAOYSA-N 0 0 196.597 0.649 10 0 ACAERN CC(C)c1nn(C)cc1NN 300906833 345011747 /nfs/dbraw/zinc/01/17/47/345011747.db2.gz OSHRBYJKDOUCCN-UHFFFAOYSA-N 0 0 154.217 0.829 10 0 ACAERN COc1cc(F)cc(NCC(N)=O)c1 300908828 345011844 /nfs/dbraw/zinc/01/18/44/345011844.db2.gz PUAVOTAXIOGQTQ-UHFFFAOYSA-N 0 0 198.197 0.732 10 0 ACAERN NN[C@@H]1CCCC12CCOCC2 300907415 345011874 /nfs/dbraw/zinc/01/18/74/345011874.db2.gz JPYJLOWRKYPJKO-MRVPVSSYSA-N 0 0 170.256 0.799 10 0 ACAERN CCC(=O)Cn1ccc(C)nc1=O 300908709 345011884 /nfs/dbraw/zinc/01/18/84/345011884.db2.gz OMLBKOKBMONOAO-UHFFFAOYSA-N 0 0 180.207 0.531 10 0 ACAERN NN[C@H]1CCCC12CCOCC2 300907417 345011912 /nfs/dbraw/zinc/01/19/12/345011912.db2.gz JPYJLOWRKYPJKO-QMMMGPOBSA-N 0 0 170.256 0.799 10 0 ACAERN CCn1ccc(N[C@H](C)C(=O)NC)n1 300906984 345011961 /nfs/dbraw/zinc/01/19/61/345011961.db2.gz RCADCXBYMFJBJX-SSDOTTSWSA-N 0 0 196.254 0.449 10 0 ACAERN Cc1cc(N[C@H](C)[C@@H](C)O)nn1C 300914764 345012459 /nfs/dbraw/zinc/01/24/59/345012459.db2.gz SIXORQKJLDMVHM-HTQZYQBOSA-N 0 0 183.255 0.910 10 0 ACAERN Cc1cc(N[C@@H](C)[C@H](C)O)nn1C 300914769 345012469 /nfs/dbraw/zinc/01/24/69/345012469.db2.gz SIXORQKJLDMVHM-YUMQZZPRSA-N 0 0 183.255 0.910 10 0 ACAERN Cc1cc(N[C@@H](C)[C@@H](C)O)nn1C 300914766 345012490 /nfs/dbraw/zinc/01/24/90/345012490.db2.gz SIXORQKJLDMVHM-JGVFFNPUSA-N 0 0 183.255 0.910 10 0 ACAERN Cc1cc(N[C@H](C)[C@H](C)O)nn1C 300914767 345012492 /nfs/dbraw/zinc/01/24/92/345012492.db2.gz SIXORQKJLDMVHM-SFYZADRCSA-N 0 0 183.255 0.910 10 0 ACAERN CC(C)[C@@H](O)CC(N)=S 300912264 345012630 /nfs/dbraw/zinc/01/26/30/345012630.db2.gz RXESERFEVDHBPT-YFKPBYRVSA-N 0 0 147.243 0.680 10 0 ACAERN CC(C)[C@H](O)CC(N)=S 300912262 345012644 /nfs/dbraw/zinc/01/26/44/345012644.db2.gz RXESERFEVDHBPT-RXMQYKEDSA-N 0 0 147.243 0.680 10 0 ACAERN Cc1ccn(CC(=O)C2CC2)c(=O)n1 300920636 345013698 /nfs/dbraw/zinc/01/36/98/345013698.db2.gz PSTLIGNJOPPYAB-UHFFFAOYSA-N 0 0 192.218 0.531 10 0 ACAERN COC(=O)N[C@@H]1CCOC[C@H]1C 300916429 345013005 /nfs/dbraw/zinc/01/30/05/345013005.db2.gz YVSSWLYWDKRFIW-RNFRBKRXSA-N 0 0 173.212 0.767 10 0 ACAERN COC(=O)N[C@H]1CCOC[C@@H]1C 300916425 345013052 /nfs/dbraw/zinc/01/30/52/345013052.db2.gz YVSSWLYWDKRFIW-BQBZGAKWSA-N 0 0 173.212 0.767 10 0 ACAERN COC(=O)N[C@@H]1CCOC[C@@H]1C 300916427 345013124 /nfs/dbraw/zinc/01/31/24/345013124.db2.gz YVSSWLYWDKRFIW-NKWVEPMBSA-N 0 0 173.212 0.767 10 0 ACAERN COC(=O)N[C@H]1CCOC[C@H]1C 300916431 345013360 /nfs/dbraw/zinc/01/33/60/345013360.db2.gz YVSSWLYWDKRFIW-RQJHMYQMSA-N 0 0 173.212 0.767 10 0 ACAERN C[C@@]1(C2CC2)OC(=O)N=C1N 300928083 345014212 /nfs/dbraw/zinc/01/42/12/345014212.db2.gz CTCXROMTAQTBDA-ZETCQYMHSA-N 0 0 154.169 0.663 10 0 ACAERN O=C1CCN(c2cncc(F)c2)C1 300924942 345013606 /nfs/dbraw/zinc/01/36/06/345013606.db2.gz HMOJXWKRXASVQO-UHFFFAOYSA-N 0 0 180.182 1.000 10 0 ACAERN CC(C)[C@@H](O)CNc1cnn(C)c1 300930064 345014237 /nfs/dbraw/zinc/01/42/37/345014237.db2.gz VUMYGEWIXVAQFT-VIFPVBQESA-N 0 0 183.255 0.849 10 0 ACAERN Cc1cc(CO)nc(OC2COC2)n1 300932381 345014914 /nfs/dbraw/zinc/01/49/14/345014914.db2.gz RDMGMBXMHADKJQ-UHFFFAOYSA-N 0 0 196.206 0.055 10 0 ACAERN Cc1nnc(-n2nc(N)cc2C)s1 300930946 345014965 /nfs/dbraw/zinc/01/49/65/345014965.db2.gz VZGBFAVPBVKDJB-UHFFFAOYSA-N 0 0 195.251 0.923 10 0 ACAERN Cn1nncc1-c1cncc(=S)[nH]1 300931897 345014971 /nfs/dbraw/zinc/01/49/71/345014971.db2.gz MJZGWAQDLWSTAF-UHFFFAOYSA-N 0 0 193.235 0.561 10 0 ACAERN C=CC(=O)Nc1cc(OC)n(C)n1 300930429 345015081 /nfs/dbraw/zinc/01/50/81/345015081.db2.gz IKEIMVFADISPHC-UHFFFAOYSA-N 0 0 181.195 0.553 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCOC[C@@H]1C 300934976 345015448 /nfs/dbraw/zinc/01/54/48/345015448.db2.gz DFJXHONERSTKSI-XPUUQOCRSA-N 0 0 173.212 0.086 10 0 ACAERN C[C@H]1CCCN1Cc1noc(CN)n1 300934326 345015451 /nfs/dbraw/zinc/01/54/51/345015451.db2.gz RJPTYXIQMZJPNG-ZETCQYMHSA-N 0 0 196.254 0.513 10 0 ACAERN C[C@@H]1C[C@@]2(CS1)OC(=O)N=C2N 300933833 345015504 /nfs/dbraw/zinc/01/55/04/345015504.db2.gz DEPXQOKTHWZBBN-FBCQKBJTSA-N 0 0 186.236 0.758 10 0 ACAERN C[C@H]1COCC[C@H]1c1nc(CO)no1 300937472 345015510 /nfs/dbraw/zinc/01/55/10/345015510.db2.gz DJOLRLYHWYNWGU-NKWVEPMBSA-N 0 0 198.222 0.702 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCOC[C@H]1C 300934964 345015515 /nfs/dbraw/zinc/01/55/15/345015515.db2.gz DFJXHONERSTKSI-HTRCEHHLSA-N 0 0 173.212 0.086 10 0 ACAERN C[C@@H]1C[C@]2(CS1)OC(=O)N=C2N 300933828 345015523 /nfs/dbraw/zinc/01/55/23/345015523.db2.gz DEPXQOKTHWZBBN-CLZZGJSISA-N 0 0 186.236 0.758 10 0 ACAERN C[C@H]1COCC[C@@H]1c1nc(CO)no1 300937467 345015560 /nfs/dbraw/zinc/01/55/60/345015560.db2.gz DJOLRLYHWYNWGU-BQBZGAKWSA-N 0 0 198.222 0.702 10 0 ACAERN C[C@H]1C[C@]2(CS1)OC(=O)N=C2N 300933847 345015562 /nfs/dbraw/zinc/01/55/62/345015562.db2.gz DEPXQOKTHWZBBN-MHTLYPKNSA-N 0 0 186.236 0.758 10 0 ACAERN C[C@@H]1COCC[C@@H]1c1nc(CO)no1 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Nc1nc(-n2cccn2)ncc1F 306149792 345039058 /nfs/dbraw/zinc/03/90/58/345039058.db2.gz DWUAMPSJWYGDTA-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN C[C@@H](O)c1nc(-c2cn[nH]c2)no1 306149793 345039125 /nfs/dbraw/zinc/03/91/25/345039125.db2.gz BXVLGWZNRDCYJK-SCSAIBSYSA-N 0 0 180.167 0.513 10 0 ACAERN C[C@H](O)c1nc(-c2cn[nH]c2)no1 306149789 345039144 /nfs/dbraw/zinc/03/91/44/345039144.db2.gz BXVLGWZNRDCYJK-BYPYZUCNSA-N 0 0 180.167 0.513 10 0 ACAERN CC(=O)N1CCOC[C@H]1C(F)(F)F 306150161 345039159 /nfs/dbraw/zinc/03/91/59/345039159.db2.gz FFVYSEGKBDQTSP-LURJTMIESA-N 0 0 197.156 0.796 10 0 ACAERN Cc1nnsc1C(=O)N(C)C#N 306150149 345039164 /nfs/dbraw/zinc/03/91/64/345039164.db2.gz FVZABPPQXSTNAT-UHFFFAOYSA-N 0 0 182.208 0.400 10 0 ACAERN COc1cncnc1N1CC[C@@H](O)C1 306150472 345039383 /nfs/dbraw/zinc/03/93/83/345039383.db2.gz AGVQKEYNKJXXAY-SSDOTTSWSA-N 0 0 195.222 0.056 10 0 ACAERN CSCCNc1nc(C)nc(N)n1 306150500 345039761 /nfs/dbraw/zinc/03/97/61/345039761.db2.gz CSOBGVZCMQOJCF-UHFFFAOYSA-N 0 0 199.283 0.537 10 0 ACAERN C[C@@H](Sc1cccnn1)C(N)=O 306150842 345040021 /nfs/dbraw/zinc/04/00/21/345040021.db2.gz FQJQHFWTAXODAS-RXMQYKEDSA-N 0 0 183.236 0.443 10 0 ACAERN C[C@H](Sc1cccnn1)C(N)=O 306150843 345040036 /nfs/dbraw/zinc/04/00/36/345040036.db2.gz FQJQHFWTAXODAS-YFKPBYRVSA-N 0 0 183.236 0.443 10 0 ACAERN CCN(C)CN1CCCCC1=O 306150788 345040167 /nfs/dbraw/zinc/04/01/67/345040167.db2.gz FLHXEBPTAWFYEL-UHFFFAOYSA-N 0 0 170.256 0.908 10 0 ACAERN CONC(=S)N[C@@H](C)C1CC1 306151220 345040628 /nfs/dbraw/zinc/04/06/28/345040628.db2.gz ALWBTOQAWKINMK-YFKPBYRVSA-N 0 0 174.269 0.810 10 0 ACAERN CCc1cc(NC(=O)COC)no1 306151129 345040656 /nfs/dbraw/zinc/04/06/56/345040656.db2.gz GTPHTAKFNACUDB-UHFFFAOYSA-N 0 0 184.195 0.822 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccno1 306151052 345040725 /nfs/dbraw/zinc/04/07/25/345040725.db2.gz CXQYWZOIQMGWSN-PHDIDXHHSA-N 0 0 184.195 0.174 10 0 ACAERN CONC(=S)N[C@H](C)C1CC1 306151219 345040768 /nfs/dbraw/zinc/04/07/68/345040768.db2.gz ALWBTOQAWKINMK-RXMQYKEDSA-N 0 0 174.269 0.810 10 0 ACAERN CC[C@H](OC)C(=O)Nc1ncc[nH]1 306151202 345040852 /nfs/dbraw/zinc/04/08/52/345040852.db2.gz HDMAQGOXKDVCQD-LURJTMIESA-N 0 0 183.211 0.773 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)c1ccno1 306151058 345040940 /nfs/dbraw/zinc/04/09/40/345040940.db2.gz CXQYWZOIQMGWSN-WDSKDSINSA-N 0 0 184.195 0.174 10 0 ACAERN C[C@H](NC(=O)c1ccno1)[C@@H](C)O 306151049 345041032 /nfs/dbraw/zinc/04/10/32/345041032.db2.gz CXQYWZOIQMGWSN-NTSWFWBYSA-N 0 0 184.195 0.174 10 0 ACAERN CC[NH2+][C@H]1CCS(=O)(=O)[C@H]1C 306151118 345041089 /nfs/dbraw/zinc/04/10/89/345041089.db2.gz DCLUVFMLGQXOPB-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN C[C@@H]1C[C@H]1[C@@]1(C)COCC(=O)N1 306151484 345041309 /nfs/dbraw/zinc/04/13/09/345041309.db2.gz DGZXCBLGVZCCCM-ZXFLCMHBSA-N 0 0 169.224 0.548 10 0 ACAERN OC[C@H](NO)c1ccc(F)c(F)c1 306151456 345041314 /nfs/dbraw/zinc/04/13/14/345041314.db2.gz GDZUIUFQSKSGRP-QMMMGPOBSA-N 0 0 189.161 0.977 10 0 ACAERN C[C@@H]1C[C@@H]1[C@]1(C)COCC(=O)N1 306151483 345041636 /nfs/dbraw/zinc/04/16/36/345041636.db2.gz DGZXCBLGVZCCCM-FJXKBIBVSA-N 0 0 169.224 0.548 10 0 ACAERN CON[C@@H](C)c1cnc(C)cn1 306151529 345041639 /nfs/dbraw/zinc/04/16/39/345041639.db2.gz GXOWFOFVWORSOY-ZETCQYMHSA-N 0 0 167.212 0.997 10 0 ACAERN NC(=O)NOCc1ccccn1 306151691 345041684 /nfs/dbraw/zinc/04/16/84/345041684.db2.gz GSOWFOIPTXIKOM-UHFFFAOYSA-N 0 0 167.168 0.182 10 0 ACAERN Cc1ncc(CN2CCC2)cn1 306151564 345041689 /nfs/dbraw/zinc/04/16/89/345041689.db2.gz GBWSHXBKWRMCSU-UHFFFAOYSA-N 0 0 163.224 0.991 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@]1(C)COCC(=O)N1 306151482 345041718 /nfs/dbraw/zinc/04/17/18/345041718.db2.gz DGZXCBLGVZCCCM-BKPPORCPSA-N 0 0 169.224 0.548 10 0 ACAERN O=C(CC(F)(F)F)N1C[C@@H](O)CO1 306151698 345041721 /nfs/dbraw/zinc/04/17/21/345041721.db2.gz GUUQVOLNENFFMW-SCSAIBSYSA-N 0 0 199.128 0.074 10 0 ACAERN C[C@@H]1C[C@H]1[C@]1(C)COCC(=O)N1 306151481 345041734 /nfs/dbraw/zinc/04/17/34/345041734.db2.gz DGZXCBLGVZCCCM-BHNWBGBOSA-N 0 0 169.224 0.548 10 0 ACAERN CON[C@H](C)c1cnc(C)cn1 306151528 345041744 /nfs/dbraw/zinc/04/17/44/345041744.db2.gz GXOWFOFVWORSOY-SSDOTTSWSA-N 0 0 167.212 0.997 10 0 ACAERN CCOC(=O)N1C[C@@H](C)[C@@H](O)C1 306151761 345042134 /nfs/dbraw/zinc/04/21/34/345042134.db2.gz GWJLBOYOXTYDKU-RQJHMYQMSA-N 0 0 173.212 0.456 10 0 ACAERN C[C@]1(C(=O)N2CC(F)C2)CCCO1 306151855 345042051 /nfs/dbraw/zinc/04/20/51/345042051.db2.gz HQMZUJPDINAHIU-SECBINFHSA-N 0 0 187.214 0.736 10 0 ACAERN CCC(=O)NC1=NC(=O)NC1(C)C 306152061 345042131 /nfs/dbraw/zinc/04/21/31/345042131.db2.gz BXBZPBBMYVTMLY-UHFFFAOYSA-N 0 0 183.211 0.413 10 0 ACAERN CCOC(=O)N1C[C@H](C)[C@H](O)C1 306151756 345042148 /nfs/dbraw/zinc/04/21/48/345042148.db2.gz GWJLBOYOXTYDKU-NKWVEPMBSA-N 0 0 173.212 0.456 10 0 ACAERN CN(C(=O)C1=CCC1)[C@H]1CCOC1 306151957 345042151 /nfs/dbraw/zinc/04/21/51/345042151.db2.gz IAHUFESRIFWKNS-VIFPVBQESA-N 0 0 181.235 0.954 10 0 ACAERN C[C@@H](O)CNc1nc(Cl)ns1 306151887 345042172 /nfs/dbraw/zinc/04/21/72/345042172.db2.gz DOFKWVPXHXZHKN-GSVOUGTGSA-N 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/nfs/dbraw/zinc/04/23/53/345042353.db2.gz GWJLBOYOXTYDKU-BQBZGAKWSA-N 0 0 173.212 0.456 10 0 ACAERN Cc1cc(CNN)cnc1C 306151930 345042372 /nfs/dbraw/zinc/04/23/72/345042372.db2.gz APVSDIXNFQOUDI-UHFFFAOYSA-N 0 0 151.213 0.662 10 0 ACAERN Cc1noc([C@@H]2COC(C)(C)C2=O)n1 306152342 345042619 /nfs/dbraw/zinc/04/26/19/345042619.db2.gz ACQMMDBNTAWGGG-ZCFIWIBFSA-N 0 0 196.206 0.840 10 0 ACAERN O=C(CN1CCC1)Nc1cc[nH]n1 306152268 345042688 /nfs/dbraw/zinc/04/26/88/345042688.db2.gz AKHDTZCRJXLTOK-UHFFFAOYSA-N 0 0 180.211 0.054 10 0 ACAERN CCN1C(=O)CN[C@H]1c1ccoc1 306152568 345042697 /nfs/dbraw/zinc/04/26/97/345042697.db2.gz BCDLKXOWHIEQBL-SECBINFHSA-N 0 0 180.207 0.730 10 0 ACAERN O=C1NCC[C@H]1Sc1cccnn1 306152327 345042741 /nfs/dbraw/zinc/04/27/41/345042741.db2.gz ATFOAHIGCCXMSO-ZCFIWIBFSA-N 0 0 195.247 0.457 10 0 ACAERN CCN1C(=O)CN[C@@H]1c1ccoc1 306152573 345042789 /nfs/dbraw/zinc/04/27/89/345042789.db2.gz BCDLKXOWHIEQBL-VIFPVBQESA-N 0 0 180.207 0.730 10 0 ACAERN O=C1NCC[C@@H]1Sc1cccnn1 306152325 345042823 /nfs/dbraw/zinc/04/28/23/345042823.db2.gz ATFOAHIGCCXMSO-LURJTMIESA-N 0 0 195.247 0.457 10 0 ACAERN CNc1cc(N2CC(OC)C2)ncn1 306152607 345042865 /nfs/dbraw/zinc/04/28/65/345042865.db2.gz AHZJZNMMLCJUDH-UHFFFAOYSA-N 0 0 194.238 0.353 10 0 ACAERN CO[C@@]1(C)CCN(C(N)=O)C1 306153288 345043590 /nfs/dbraw/zinc/04/35/90/345043590.db2.gz DVPFMAVERHGYCC-ZETCQYMHSA-N 0 0 158.201 0.176 10 0 ACAERN CO[C@]1(C)CCN(C(N)=O)C1 306153286 345043599 /nfs/dbraw/zinc/04/35/99/345043599.db2.gz DVPFMAVERHGYCC-SSDOTTSWSA-N 0 0 158.201 0.176 10 0 ACAERN CC1(O)CN(C(=O)C(C)(F)F)C1 306153131 345043683 /nfs/dbraw/zinc/04/36/83/345043683.db2.gz HREBIQANXFZCFL-UHFFFAOYSA-N 0 0 179.166 0.235 10 0 ACAERN c1ncc(C2=NCCCN2)s1 306153167 345043706 /nfs/dbraw/zinc/04/37/06/345043706.db2.gz DPQWAKFNSYKVOH-UHFFFAOYSA-N 0 0 167.237 0.883 10 0 ACAERN O=C1CCCCC(=O)N1CC[C@@H]1CO1 306153487 345044218 /nfs/dbraw/zinc/04/42/18/345044218.db2.gz ATAUEVOCAMLNAR-MRVPVSSYSA-N 0 0 197.234 0.705 10 0 ACAERN 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345052944 /nfs/dbraw/zinc/05/29/44/345052944.db2.gz VLDJKEFDJPRQPJ-UHFFFAOYSA-N 0 0 151.213 0.662 10 0 ACAERN O=C1OC[C@H](Oc2ccccn2)O1 306161725 345052961 /nfs/dbraw/zinc/05/29/61/345052961.db2.gz GMRHPZJDXWXKKM-SSDOTTSWSA-N 0 0 181.147 0.953 10 0 ACAERN O=C1OC[C@@H](Oc2ccccn2)O1 306161727 345052989 /nfs/dbraw/zinc/05/29/89/345052989.db2.gz GMRHPZJDXWXKKM-ZETCQYMHSA-N 0 0 181.147 0.953 10 0 ACAERN Cn1ncc(C(=O)NC2(C)CC2)n1 306161736 345053006 /nfs/dbraw/zinc/05/30/06/345053006.db2.gz GNHQVDOGHIMDLO-UHFFFAOYSA-N 0 0 180.211 0.097 10 0 ACAERN Cc1nc(C(N)=S)cc(=O)[nH]1 306162038 345053097 /nfs/dbraw/zinc/05/30/97/345053097.db2.gz FQNBMYORKLTEER-UHFFFAOYSA-N 0 0 169.209 0.125 10 0 ACAERN O=C(NCc1nccs1)[C@@H]1CCO1 306162603 345053528 /nfs/dbraw/zinc/05/35/28/345053528.db2.gz HBORQGDIXAXJCW-LURJTMIESA-N 0 0 198.247 0.548 10 0 ACAERN O=C(NCc1nccs1)[C@H]1CCO1 306162605 345053760 /nfs/dbraw/zinc/05/37/60/345053760.db2.gz HBORQGDIXAXJCW-ZCFIWIBFSA-N 0 0 198.247 0.548 10 0 ACAERN Cc1c[nH]nc1C(=O)N1CC(C)C1 306162622 345053786 /nfs/dbraw/zinc/05/37/86/345053786.db2.gz GZBBWJRHKFWYOC-UHFFFAOYSA-N 0 0 179.223 0.810 10 0 ACAERN CC[C@H]1CCN(C(=O)NOC)C1 306162303 345053789 /nfs/dbraw/zinc/05/37/89/345053789.db2.gz SJMPTAWGYNEEPE-ZETCQYMHSA-N 0 0 172.228 0.989 10 0 ACAERN O=C(CO)N[C@H]1Cc2ccccc21 306162500 345053821 /nfs/dbraw/zinc/05/38/21/345053821.db2.gz GWPBGKBOXQGHNM-VIFPVBQESA-N 0 0 177.203 0.392 10 0 ACAERN O=C(CO)N[C@@H]1Cc2ccccc21 306162498 345053875 /nfs/dbraw/zinc/05/38/75/345053875.db2.gz GWPBGKBOXQGHNM-SECBINFHSA-N 0 0 177.203 0.392 10 0 ACAERN CC[C@@H]1CCN(C(=O)NOC)C1 306162300 345053927 /nfs/dbraw/zinc/05/39/27/345053927.db2.gz SJMPTAWGYNEEPE-SSDOTTSWSA-N 0 0 172.228 0.989 10 0 ACAERN Cn1ncnc1C(=O)c1ccco1 306162799 345054148 /nfs/dbraw/zinc/05/41/48/345054148.db2.gz SQNSYJYTIAYAPN-UHFFFAOYSA-N 0 0 177.163 0.639 10 0 ACAERN Cc1cnn(C)c1C(=O)C(C)(C)O 306162998 345054211 /nfs/dbraw/zinc/05/42/11/345054211.db2.gz UDRXYZWHJFQIBK-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN CC(=O)Nc1nc2cc[nH]cc-2n1 306163254 345054275 /nfs/dbraw/zinc/05/42/75/345054275.db2.gz RKLAZOYYVPUEIR-UHFFFAOYSA-N 0 0 176.179 0.916 10 0 ACAERN C[C@H]([NH3+])[C@H](C)[C@H](C)C(=O)[O-] 306163673 345054720 /nfs/dbraw/zinc/05/47/20/345054720.db2.gz AZZWPZRCEOEOMG-SRQIZXRXSA-N 0 0 145.202 0.690 10 0 ACAERN OCCCN1C[C@@H](O)CC(F)(F)C1 306163321 345054723 /nfs/dbraw/zinc/05/47/23/345054723.db2.gz HIXBTARORXDVPO-ZETCQYMHSA-N 0 0 195.209 0.071 10 0 ACAERN O=C(CO)N[C@H]1CCC[C@H]2C[C@H]21 306163873 345054736 /nfs/dbraw/zinc/05/47/36/345054736.db2.gz AVEOINSOPZVODN-RNJXMRFFSA-N 0 0 169.224 0.284 10 0 ACAERN CC1(C)CN(c2cnc(N)cn2)C1 306163544 345054768 /nfs/dbraw/zinc/05/47/68/345054768.db2.gz AGSARJXEGTTZKL-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN Nc1cccc(F)c1-n1cncn1 306163661 345054833 /nfs/dbraw/zinc/05/48/33/345054833.db2.gz AWIDQSACFQXHIE-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Cc1nnsc1CC(N)=S 306163905 345054852 /nfs/dbraw/zinc/05/48/52/345054852.db2.gz JYBUUDBDGVXPTB-UHFFFAOYSA-N 0 0 173.266 0.675 10 0 ACAERN O=C(CO)N[C@@H]1CCC[C@H]2C[C@H]21 306163876 345054856 /nfs/dbraw/zinc/05/48/56/345054856.db2.gz AVEOINSOPZVODN-XLPZGREQSA-N 0 0 169.224 0.284 10 0 ACAERN C[C@H]([NH3+])[C@@H](C)[C@H](C)C(=O)[O-] 306163675 345054860 /nfs/dbraw/zinc/05/48/60/345054860.db2.gz AZZWPZRCEOEOMG-ZLUOBGJFSA-N 0 0 145.202 0.690 10 0 ACAERN OCCCN1C[C@H](O)CC(F)(F)C1 306163318 345054892 /nfs/dbraw/zinc/05/48/92/345054892.db2.gz HIXBTARORXDVPO-SSDOTTSWSA-N 0 0 195.209 0.071 10 0 ACAERN Cn1cnc(C(=O)c2csnn2)c1 306163622 345054938 /nfs/dbraw/zinc/05/49/38/345054938.db2.gz AROPOTQMZUAPDE-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cc1c[n+]([O-])ccc1N[C@@H](C)CO 306164216 345055286 /nfs/dbraw/zinc/05/52/86/345055286.db2.gz HXBSLLLXOLICQR-QMMMGPOBSA-N 0 0 182.223 0.421 10 0 ACAERN Cc1c(C(=O)N(C)C#N)ccn1C 306164119 345055398 /nfs/dbraw/zinc/05/53/98/345055398.db2.gz RXOQGPBNOSZYLA-UHFFFAOYSA-N 0 0 177.207 0.887 10 0 ACAERN CCOCc1ccnc(N)n1 306164420 345056020 /nfs/dbraw/zinc/05/60/20/345056020.db2.gz AJJDBDMKOOCYOF-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN CSCc1ccnc(=NN)[nH]1 306164508 345056137 /nfs/dbraw/zinc/05/61/37/345056137.db2.gz BMNMJMHQVSRLIF-UHFFFAOYSA-N 0 0 170.241 0.625 10 0 ACAERN Nc1ncc(F)c(N2CCC2)n1 306164417 345056178 /nfs/dbraw/zinc/05/61/78/345056178.db2.gz AIQAOAWMMXHDDQ-UHFFFAOYSA-N 0 0 168.175 0.408 10 0 ACAERN CC1(C)C(=O)NCCN1C(F)(F)F 306165396 345056392 /nfs/dbraw/zinc/05/63/92/345056392.db2.gz TWIUMVRTLBFHJJ-UHFFFAOYSA-N 0 0 196.172 0.717 10 0 ACAERN CC1(C)C[C@H]1C(=O)OC1COC1 306165167 345056415 /nfs/dbraw/zinc/05/64/15/345056415.db2.gz OVJJUWSISWPUJH-ZETCQYMHSA-N 0 0 170.208 0.975 10 0 ACAERN Nc1c[nH]c(C(=O)N2CCC2)c1 306165443 345056495 /nfs/dbraw/zinc/05/64/95/345056495.db2.gz ATNSUJAXBGVJDS-UHFFFAOYSA-N 0 0 165.196 0.443 10 0 ACAERN CC1(C)C[C@@H]1C(=O)OC1COC1 306165148 345056608 /nfs/dbraw/zinc/05/66/08/345056608.db2.gz OVJJUWSISWPUJH-SSDOTTSWSA-N 0 0 170.208 0.975 10 0 ACAERN CS(=O)(=O)N1CCCC[C@H](F)C1 306165703 345057039 /nfs/dbraw/zinc/05/70/39/345057039.db2.gz WBCGIZNNWYTFPD-ZETCQYMHSA-N 0 0 195.259 0.770 10 0 ACAERN CN[C@@H](c1nc[nH]n1)c1ccc[nH]1 306165706 345057069 /nfs/dbraw/zinc/05/70/69/345057069.db2.gz WCDNOCJSIDCZFL-SSDOTTSWSA-N 0 0 177.211 0.442 10 0 ACAERN CNC(=O)c1occc1N 306165908 345057110 /nfs/dbraw/zinc/05/71/10/345057110.db2.gz ARNILDGMEUHMHR-UHFFFAOYSA-N 0 0 140.142 0.221 10 0 ACAERN CNC(=O)[C@H]1CCCO[C@H]1C 306165739 345057130 /nfs/dbraw/zinc/05/71/30/345057130.db2.gz IHUMRRMMJPXKRQ-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CN[C@H](c1nc[nH]n1)c1ccc[nH]1 306165707 345057148 /nfs/dbraw/zinc/05/71/48/345057148.db2.gz WCDNOCJSIDCZFL-ZETCQYMHSA-N 0 0 177.211 0.442 10 0 ACAERN Cn1nccc1[C@H](O)c1ccc[nH]1 306166158 345057159 /nfs/dbraw/zinc/05/71/59/345057159.db2.gz MDVZZAAFKALGBA-SECBINFHSA-N 0 0 177.207 0.830 10 0 ACAERN CS(=O)(=O)N1CCCC[C@@H](F)C1 306165702 345057200 /nfs/dbraw/zinc/05/72/00/345057200.db2.gz WBCGIZNNWYTFPD-SSDOTTSWSA-N 0 0 195.259 0.770 10 0 ACAERN O=C1CCOC2(COCCOC2)C1 306165891 345057218 /nfs/dbraw/zinc/05/72/18/345057218.db2.gz AQQHAJFIGFZFMO-UHFFFAOYSA-N 0 0 186.207 0.152 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1CCCOC1 306166031 345057258 /nfs/dbraw/zinc/05/72/58/345057258.db2.gz IWHPHTNRMNPTOP-YIZRAAEISA-N 0 0 183.251 0.938 10 0 ACAERN O=C1CSCC(=O)N1CC1CC1 306165688 345057316 /nfs/dbraw/zinc/05/73/16/345057316.db2.gz VZXYAEITJBSAOX-UHFFFAOYSA-N 0 0 185.248 0.498 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CCCOC1 306166030 345057436 /nfs/dbraw/zinc/05/74/36/345057436.db2.gz IWHPHTNRMNPTOP-CIUDSAMLSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H](O)Cn1ncc(Cl)c1N 306166976 345057723 /nfs/dbraw/zinc/05/77/23/345057723.db2.gz DRZWQNXCKWUVCO-SCSAIBSYSA-N 0 0 175.619 0.500 10 0 ACAERN C[C@H](O)Cn1ncc(Cl)c1N 306166973 345057809 /nfs/dbraw/zinc/05/78/09/345057809.db2.gz DRZWQNXCKWUVCO-BYPYZUCNSA-N 0 0 175.619 0.500 10 0 ACAERN CC1(C)OCc2nc(N)[nH]c(=O)c21 306166624 345057934 /nfs/dbraw/zinc/05/79/34/345057934.db2.gz IOJJENUYLUBAJC-UHFFFAOYSA-N 0 0 181.195 0.530 10 0 ACAERN O=C(Nc1ncco1)c1cnsn1 306167106 345057976 /nfs/dbraw/zinc/05/79/76/345057976.db2.gz IZRQDEYJFUCGTD-UHFFFAOYSA-N 0 0 196.191 0.778 10 0 ACAERN Cc1cc([C@@H](C)NC(N)=O)no1 306167376 345058361 /nfs/dbraw/zinc/05/83/61/345058361.db2.gz QDFZCPNESFXFOC-RXMQYKEDSA-N 0 0 169.184 0.712 10 0 ACAERN C[C@@H]1CC[C@]12C[NH+]=C(N)O2 306167378 345058457 /nfs/dbraw/zinc/05/84/57/345058457.db2.gz MTXIORIEYBPLKC-VDTYLAMSSA-N 0 0 140.186 0.500 10 0 ACAERN C[C@@H]1CC[C@@]12C[NH+]=C(N)O2 306167377 345058798 /nfs/dbraw/zinc/05/87/98/345058798.db2.gz MTXIORIEYBPLKC-IYSWYEEDSA-N 0 0 140.186 0.500 10 0 ACAERN CCNc1cc(C(=O)NOC)ccn1 306168171 345059115 /nfs/dbraw/zinc/05/91/15/345059115.db2.gz JOWBGUWJGTVFMM-UHFFFAOYSA-N 0 0 195.222 0.805 10 0 ACAERN CC(C)=CC(=O)NC1=NC(=O)NC1 306168267 345059165 /nfs/dbraw/zinc/05/91/65/345059165.db2.gz VWXHHNDEJYDTCK-UHFFFAOYSA-N 0 0 181.195 0.191 10 0 ACAERN COC(C)(C)[C@@H]1NC(=O)C1(C)C 306167916 345059202 /nfs/dbraw/zinc/05/92/02/345059202.db2.gz IGOWDPSCOYJJAK-ZCFIWIBFSA-N 0 0 171.240 0.936 10 0 ACAERN CO[C@H]1C[C@@H](NC(=O)C(C)(F)F)C1 306168134 345059205 /nfs/dbraw/zinc/05/92/05/345059205.db2.gz VPRGIKFGYPTJBQ-OLQVQODUSA-N 0 0 193.193 0.935 10 0 ACAERN COC(C)(C)[C@H]1NC(=O)C1(C)C 306167912 345059339 /nfs/dbraw/zinc/05/93/39/345059339.db2.gz IGOWDPSCOYJJAK-LURJTMIESA-N 0 0 171.240 0.936 10 0 ACAERN Cc1nc(-c2ncc(CO)cn2)co1 306168186 345059499 /nfs/dbraw/zinc/05/94/99/345059499.db2.gz VURTUGUJDWAPFC-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN CN1CCNC(=O)c2sccc21 306168449 345059810 /nfs/dbraw/zinc/05/98/10/345059810.db2.gz XSIAGWXXGYSPFP-UHFFFAOYSA-N 0 0 182.248 0.928 10 0 ACAERN COC(=O)CN1CCCC[C@H](F)C1 306168412 345059847 /nfs/dbraw/zinc/05/98/47/345059847.db2.gz WAMSVVYEPHAWSS-QMMMGPOBSA-N 0 0 189.230 0.983 10 0 ACAERN C[C@H]1CCC[N@H+](C[C@H](O)C(=O)[O-])C1 306168678 345059882 /nfs/dbraw/zinc/05/98/82/345059882.db2.gz XXNOCDUVJAVMGT-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN COC(=O)CN1CCCC[C@@H](F)C1 306168401 345059914 /nfs/dbraw/zinc/05/99/14/345059914.db2.gz WAMSVVYEPHAWSS-MRVPVSSYSA-N 0 0 189.230 0.983 10 0 ACAERN C[C@@H]1CCC[N@H+](C[C@H](O)C(=O)[O-])C1 306168669 345059923 /nfs/dbraw/zinc/05/99/23/345059923.db2.gz XXNOCDUVJAVMGT-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN O=C1CCN(Cc2csnn2)CC1 306168689 345059982 /nfs/dbraw/zinc/05/99/82/345059982.db2.gz XYIMAXPYWDISPD-UHFFFAOYSA-N 0 0 197.263 0.703 10 0 ACAERN C[C@H]1CCC[N@H+](C[C@@H](O)C(=O)[O-])C1 306168661 345060044 /nfs/dbraw/zinc/06/00/44/345060044.db2.gz XXNOCDUVJAVMGT-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H]1CCC[N@H+](C[C@@H](O)C(=O)[O-])C1 306168651 345060083 /nfs/dbraw/zinc/06/00/83/345060083.db2.gz XXNOCDUVJAVMGT-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN CN(C#N)C(=O)c1cccnc1F 306168863 345060280 /nfs/dbraw/zinc/06/02/80/345060280.db2.gz JNEAFZJUQRDWTM-UHFFFAOYSA-N 0 0 179.154 0.774 10 0 ACAERN O=C([O-])[C@@H]1CS[C@]2(CC[C@@H]3C[C@@H]32)[NH2+]1 306169368 345060443 /nfs/dbraw/zinc/06/04/43/345060443.db2.gz DDLLPVOJHKNZQW-XKBZYTNZSA-N 0 0 199.275 0.902 10 0 ACAERN CSC1([C@@H](O)C(N)=O)CCC1 306169108 345060542 /nfs/dbraw/zinc/06/05/42/345060542.db2.gz JFBCCBNTMPWINP-YFKPBYRVSA-N 0 0 175.253 0.118 10 0 ACAERN CNC(=O)c1nc(C)ncc1Cl 306168955 345060558 /nfs/dbraw/zinc/06/05/58/345060558.db2.gz QXHUIELSJCXYJK-UHFFFAOYSA-N 0 0 185.614 0.798 10 0 ACAERN CSC1([C@H](O)C(N)=O)CCC1 306169107 345060576 /nfs/dbraw/zinc/06/05/76/345060576.db2.gz JFBCCBNTMPWINP-RXMQYKEDSA-N 0 0 175.253 0.118 10 0 ACAERN Cc1coc(NCCO)n1 306169022 345060617 /nfs/dbraw/zinc/06/06/17/345060617.db2.gz IYUBHCXWDUIIDJ-UHFFFAOYSA-N 0 0 142.158 0.387 10 0 ACAERN Cn1cc(-c2nnc(Cl)o2)nn1 306169426 345060627 /nfs/dbraw/zinc/06/06/27/345060627.db2.gz GILLSOXXKAYTLS-UHFFFAOYSA-N 0 0 185.574 0.519 10 0 ACAERN O=C([O-])[C@@H]1CS[C@]2(CC[C@H]3C[C@H]32)[NH2+]1 306169371 345060645 /nfs/dbraw/zinc/06/06/45/345060645.db2.gz DDLLPVOJHKNZQW-XQXXSGGOSA-N 0 0 199.275 0.902 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 306169849 345060803 /nfs/dbraw/zinc/06/08/03/345060803.db2.gz YHQGAGWQIFOATN-OOJXKGFFSA-N 0 0 169.224 0.282 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1CC[C@H]2C[C@H]21 306169859 345060837 /nfs/dbraw/zinc/06/08/37/345060837.db2.gz YHQGAGWQIFOATN-ULAWRXDQSA-N 0 0 169.224 0.282 10 0 ACAERN C[C@H]1NCN([C@H]2CCC2(C)C)C1=O 306169739 345061023 /nfs/dbraw/zinc/06/10/23/345061023.db2.gz RFYFUJBPKIFIJL-SFYZADRCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCN([C@H]2CCC2(C)C)C1=O 306169746 345061120 /nfs/dbraw/zinc/06/11/20/345061120.db2.gz RFYFUJBPKIFIJL-YUMQZZPRSA-N 0 0 182.267 0.953 10 0 ACAERN O=C1NCC[C@@H]1Sc1cnccn1 306170029 345061436 /nfs/dbraw/zinc/06/14/36/345061436.db2.gz KKOVHIRFVADAPU-LURJTMIESA-N 0 0 195.247 0.457 10 0 ACAERN C[C@@H]1CSC[C@@]12OC(=O)N=C2N 306170520 345061459 /nfs/dbraw/zinc/06/14/59/345061459.db2.gz SUJSDFRZVKNVOO-CLZZGJSISA-N 0 0 186.236 0.616 10 0 ACAERN CCc1nc(NC)cc(C(N)=S)n1 306170074 345061476 /nfs/dbraw/zinc/06/14/76/345061476.db2.gz AJUSZEYVSDWOHM-UHFFFAOYSA-N 0 0 196.279 0.715 10 0 ACAERN C[C@H]1C[N@H+](C)C[C@H]1NC(=O)C1CC1 306170284 345061546 /nfs/dbraw/zinc/06/15/46/345061546.db2.gz JYLHPJVPZRBJOR-IONNQARKSA-N 0 0 182.267 0.463 10 0 ACAERN O=C1NCC[C@H]1Sc1cnccn1 306170033 345061609 /nfs/dbraw/zinc/06/16/09/345061609.db2.gz KKOVHIRFVADAPU-ZCFIWIBFSA-N 0 0 195.247 0.457 10 0 ACAERN C[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C1CC1 306170281 345061623 /nfs/dbraw/zinc/06/16/23/345061623.db2.gz JYLHPJVPZRBJOR-CBAPKCEASA-N 0 0 182.267 0.463 10 0 ACAERN Cc1n[nH]cc1C(=O)N1CC(C)C1 306170315 345061636 /nfs/dbraw/zinc/06/16/36/345061636.db2.gz ARGSITGYKVTRDL-UHFFFAOYSA-N 0 0 179.223 0.810 10 0 ACAERN C[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)C1CC1 306170278 345061654 /nfs/dbraw/zinc/06/16/54/345061654.db2.gz JYLHPJVPZRBJOR-APPZFPTMSA-N 0 0 182.267 0.463 10 0 ACAERN C[C@@H]1C[N@H+](C)C[C@H]1NC(=O)C1CC1 306170287 345061678 /nfs/dbraw/zinc/06/16/78/345061678.db2.gz JYLHPJVPZRBJOR-VXNVDRBHSA-N 0 0 182.267 0.463 10 0 ACAERN CNc1cnccc1C(=O)NCCF 306170070 345061694 /nfs/dbraw/zinc/06/16/94/345061694.db2.gz XFGCPDSVKGONQP-UHFFFAOYSA-N 0 0 197.213 0.823 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCO[C@@H]1C 306170774 345062063 /nfs/dbraw/zinc/06/20/63/345062063.db2.gz KRSOXIYTPMPUHV-FNCVBFRFSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1CSC[C@]12OC(=O)N=C2N 306170521 345062065 /nfs/dbraw/zinc/06/20/65/345062065.db2.gz SUJSDFRZVKNVOO-FBCQKBJTSA-N 0 0 186.236 0.616 10 0 ACAERN C[C@H](O)C(=O)N[C@@H](C)c1ccco1 306170800 345062140 /nfs/dbraw/zinc/06/21/40/345062140.db2.gz XZWXIXWELJCQEG-BQBZGAKWSA-N 0 0 183.207 0.838 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCO[C@@H]1C 306170778 345062142 /nfs/dbraw/zinc/06/21/42/345062142.db2.gz KRSOXIYTPMPUHV-LURQLKTLSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1CCO[C@@H]1C 306170780 345062164 /nfs/dbraw/zinc/06/21/64/345062164.db2.gz KRSOXIYTPMPUHV-UYXSQOIJSA-N 0 0 183.251 0.936 10 0 ACAERN CC(C)NC(=O)c1cncnc1N 306170846 345062165 /nfs/dbraw/zinc/06/21/65/345062165.db2.gz YFOFBYKUDPMOQX-UHFFFAOYSA-N 0 0 180.211 0.197 10 0 ACAERN Nc1c(NCCF)nc[nH]c1=O 306170844 345062172 /nfs/dbraw/zinc/06/21/72/345062172.db2.gz RSXREAFRGJUPAG-UHFFFAOYSA-N 0 0 172.163 0.146 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N[C@@H]1CCO[C@@H]1C 306170776 345062177 /nfs/dbraw/zinc/06/21/77/345062177.db2.gz KRSOXIYTPMPUHV-JQCXWYLXSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H](O)C(=O)N[C@H](C)c1ccco1 306170806 345062209 /nfs/dbraw/zinc/06/22/09/345062209.db2.gz XZWXIXWELJCQEG-RQJHMYQMSA-N 0 0 183.207 0.838 10 0 ACAERN C[NH2+][C@@](C)(C(=O)[O-])C1CCC1 306170944 345062211 /nfs/dbraw/zinc/06/22/11/345062211.db2.gz LBTMCMVGVPCYJH-MRVPVSSYSA-N 0 0 157.213 0.849 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])C1CCC1 306170947 345062240 /nfs/dbraw/zinc/06/22/40/345062240.db2.gz LBTMCMVGVPCYJH-QMMMGPOBSA-N 0 0 157.213 0.849 10 0 ACAERN Cn1nccc1C(=O)c1cn[nH]c1 306170543 345062248 /nfs/dbraw/zinc/06/22/48/345062248.db2.gz HCZJNMHBOKNRDM-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN C[C@H]1CSC[C@@]12OC(=O)N=C2N 306170523 345062302 /nfs/dbraw/zinc/06/23/02/345062302.db2.gz SUJSDFRZVKNVOO-MHTLYPKNSA-N 0 0 186.236 0.616 10 0 ACAERN COc1c(F)ccc(F)c1CNN 306171128 345062573 /nfs/dbraw/zinc/06/25/73/345062573.db2.gz ZFLZZVPBVAPZFU-UHFFFAOYSA-N 0 0 188.177 0.937 10 0 ACAERN C[C@@H]1CC[C@H](CN2C[C@@H](O)CO2)O1 306171087 345062647 /nfs/dbraw/zinc/06/26/47/345062647.db2.gz SHWFHNGVRUPIOX-IWSPIJDZSA-N 0 0 187.239 0.162 10 0 ACAERN Cc1cc(C(=O)N[C@@H]2C[C@H]2C)[nH]n1 306171282 345062654 /nfs/dbraw/zinc/06/26/54/345062654.db2.gz AUJBSUQTZKBXQF-IYSWYEEDSA-N 0 0 179.223 0.856 10 0 ACAERN Cc1cc(C(=O)N[C@@H]2C[C@@H]2C)[nH]n1 306171280 345062730 /nfs/dbraw/zinc/06/27/30/345062730.db2.gz AUJBSUQTZKBXQF-CAHLUQPWSA-N 0 0 179.223 0.856 10 0 ACAERN NC1=[NH+]C[C@]2(CC[C@@H]3C[C@@H]32)O1 306171159 345062734 /nfs/dbraw/zinc/06/27/34/345062734.db2.gz ROHWQSNZDIGTDA-CHKWXVPMSA-N 0 0 152.197 0.500 10 0 ACAERN Cc1cc(C(=O)N[C@H]2C[C@@H]2C)[nH]n1 306171281 345062741 /nfs/dbraw/zinc/06/27/41/345062741.db2.gz AUJBSUQTZKBXQF-FSPLSTOPSA-N 0 0 179.223 0.856 10 0 ACAERN CCO[C@H](C)C(=O)Nc1cn[nH]n1 306171023 345062762 /nfs/dbraw/zinc/06/27/62/345062762.db2.gz YQJNOSRLHBVANZ-RXMQYKEDSA-N 0 0 184.199 0.168 10 0 ACAERN NC1=[NH+]C[C@]2(CC[C@H]3C[C@H]32)O1 306171155 345062821 /nfs/dbraw/zinc/06/28/21/345062821.db2.gz ROHWQSNZDIGTDA-BBVRLYRLSA-N 0 0 152.197 0.500 10 0 ACAERN C[C@@H]1CC[C@@H](CN2C[C@@H](O)CO2)O1 306171083 345062844 /nfs/dbraw/zinc/06/28/44/345062844.db2.gz SHWFHNGVRUPIOX-HLTSFMKQSA-N 0 0 187.239 0.162 10 0 ACAERN CCO[C@@H](C)C(=O)Nc1cn[nH]n1 306171028 345062849 /nfs/dbraw/zinc/06/28/49/345062849.db2.gz YQJNOSRLHBVANZ-YFKPBYRVSA-N 0 0 184.199 0.168 10 0 ACAERN Cc1cc(C(=O)N[C@H]2C[C@H]2C)[nH]n1 306171283 345062860 /nfs/dbraw/zinc/06/28/60/345062860.db2.gz AUJBSUQTZKBXQF-VDTYLAMSSA-N 0 0 179.223 0.856 10 0 ACAERN CON(C)C(=O)[C@H]1CSC(=O)C1 306171036 345062887 /nfs/dbraw/zinc/06/28/87/345062887.db2.gz YZUMJCCHNOYLDC-RXMQYKEDSA-N 0 0 189.236 0.286 10 0 ACAERN CON(C)C(=O)[C@@H]1CSC(=O)C1 306171041 345062891 /nfs/dbraw/zinc/06/28/91/345062891.db2.gz YZUMJCCHNOYLDC-YFKPBYRVSA-N 0 0 189.236 0.286 10 0 ACAERN Cn1cc([C@H](O)c2ccc[nH]2)nn1 306171000 345062900 /nfs/dbraw/zinc/06/29/00/345062900.db2.gz RBHHIMNOTWBEKE-MRVPVSSYSA-N 0 0 178.195 0.225 10 0 ACAERN Cn1cc([C@@H](O)c2ccc[nH]2)nn1 306171004 345062924 /nfs/dbraw/zinc/06/29/24/345062924.db2.gz RBHHIMNOTWBEKE-QMMMGPOBSA-N 0 0 178.195 0.225 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1nccn1C 306171591 345063280 /nfs/dbraw/zinc/06/32/80/345063280.db2.gz KSOPHCWFTZNQHP-RQJHMYQMSA-N 0 0 179.223 0.558 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1nccn1C 306171589 345063299 /nfs/dbraw/zinc/06/32/99/345063299.db2.gz KSOPHCWFTZNQHP-RNFRBKRXSA-N 0 0 179.223 0.558 10 0 ACAERN Nc1cc(=O)[nH]n1[C@@H]1CCOC1 306171575 345063367 /nfs/dbraw/zinc/06/33/67/345063367.db2.gz KSFOSYYFNTWHOA-RXMQYKEDSA-N 0 0 169.184 0.132 10 0 ACAERN Nc1cc(=O)[nH]n1[C@H]1CCOC1 306171577 345063389 /nfs/dbraw/zinc/06/33/89/345063389.db2.gz KSFOSYYFNTWHOA-YFKPBYRVSA-N 0 0 169.184 0.132 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1nccn1C 306171587 345063422 /nfs/dbraw/zinc/06/34/22/345063422.db2.gz KSOPHCWFTZNQHP-NKWVEPMBSA-N 0 0 179.223 0.558 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1nccn1C 306171585 345063441 /nfs/dbraw/zinc/06/34/41/345063441.db2.gz KSOPHCWFTZNQHP-BQBZGAKWSA-N 0 0 179.223 0.558 10 0 ACAERN CN(C#N)C(=O)CC1OCCCO1 306172319 345063752 /nfs/dbraw/zinc/06/37/52/345063752.db2.gz ZFQWDXQOYSRGCF-UHFFFAOYSA-N 0 0 184.195 0.079 10 0 ACAERN Cn1cnc(C(=O)c2ncc[nH]2)c1 306172676 345063756 /nfs/dbraw/zinc/06/37/56/345063756.db2.gz SYXZEGMWZYZHHP-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN COC(C)(C)c1noc(C2(N)CC2)n1 306172374 345063879 /nfs/dbraw/zinc/06/38/79/345063879.db2.gz ZQOVTEVALYNZRP-UHFFFAOYSA-N 0 0 197.238 0.899 10 0 ACAERN Oc1cccnc1CN1CC(F)C1 306172707 345063890 /nfs/dbraw/zinc/06/38/90/345063890.db2.gz BHGOXQJOBSVUQL-UHFFFAOYSA-N 0 0 182.198 0.941 10 0 ACAERN CCNC(=O)C(C)(C)NC(C)=O 306172456 345064025 /nfs/dbraw/zinc/06/40/25/345064025.db2.gz BBWVHGNCMFLXHD-UHFFFAOYSA-N 0 0 172.228 0.037 10 0 ACAERN CN1C(N)=NC(=O)C12CCCC2 306172537 345064062 /nfs/dbraw/zinc/06/40/62/345064062.db2.gz SUFBZIIRXIGPHK-UHFFFAOYSA-N 0 0 167.212 0.086 10 0 ACAERN COC(=O)CN1CCOCC[C@H]1C 306173061 345064363 /nfs/dbraw/zinc/06/43/63/345064363.db2.gz ZSCFLPSKJMDRNW-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN NC(=O)[C@H](N)c1ccsc1Cl 306173019 345064394 /nfs/dbraw/zinc/06/43/94/345064394.db2.gz LDCSFCNQHYFENN-SCSAIBSYSA-N 0 0 190.655 0.887 10 0 ACAERN COC(=O)CN1CCOCC[C@@H]1C 306173065 345064400 /nfs/dbraw/zinc/06/44/00/345064400.db2.gz ZSCFLPSKJMDRNW-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cnns1 306172885 345064419 /nfs/dbraw/zinc/06/44/19/345064419.db2.gz BKDABJDNFYBKFB-WHFBIAKZSA-N 0 0 183.236 0.676 10 0 ACAERN NC(=O)[C@@H](N)c1ccsc1Cl 306173016 345064425 /nfs/dbraw/zinc/06/44/25/345064425.db2.gz LDCSFCNQHYFENN-BYPYZUCNSA-N 0 0 190.655 0.887 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cnns1 306172873 345064460 /nfs/dbraw/zinc/06/44/60/345064460.db2.gz BKDABJDNFYBKFB-CRCLSJGQSA-N 0 0 183.236 0.676 10 0 ACAERN C[C@@H](O)c1cnnn1[C@@H]1CCCOC1 306174141 345064746 /nfs/dbraw/zinc/06/47/46/345064746.db2.gz ULYDCACMCBHJMR-HTQZYQBOSA-N 0 0 197.238 0.683 10 0 ACAERN C[C@@H]1N[C@@H](c2cscn2)NC1=O 306174034 345064750 /nfs/dbraw/zinc/06/47/50/345064750.db2.gz UDJRTGSLQVWDCK-UJURSFKZSA-N 0 0 183.236 0.250 10 0 ACAERN C[C@H]1N[C@H](c2cscn2)NC1=O 306174035 345064759 /nfs/dbraw/zinc/06/47/59/345064759.db2.gz UDJRTGSLQVWDCK-XINAWCOVSA-N 0 0 183.236 0.250 10 0 ACAERN C[C@@H]1N[C@H](c2cscn2)NC1=O 306174031 345064899 /nfs/dbraw/zinc/06/48/99/345064899.db2.gz UDJRTGSLQVWDCK-NJGYIYPDSA-N 0 0 183.236 0.250 10 0 ACAERN C[C@@H](O)c1cnnn1[C@H]1CCCOC1 306174143 345064964 /nfs/dbraw/zinc/06/49/64/345064964.db2.gz ULYDCACMCBHJMR-SFYZADRCSA-N 0 0 197.238 0.683 10 0 ACAERN FCCCN1CN=NC1=S 306174068 345065130 /nfs/dbraw/zinc/06/51/30/345065130.db2.gz LIGRAWADMRZSBA-UHFFFAOYSA-N 0 0 161.205 0.926 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH+]1CCC1 306174321 345065297 /nfs/dbraw/zinc/06/52/97/345065297.db2.gz VCMWUBQJTGVCPD-RQJHMYQMSA-N 0 0 155.197 0.555 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH+]1CCC1 306174319 345065429 /nfs/dbraw/zinc/06/54/29/345065429.db2.gz VCMWUBQJTGVCPD-NKWVEPMBSA-N 0 0 155.197 0.555 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[NH+]1CCC1 306174318 345065494 /nfs/dbraw/zinc/06/54/94/345065494.db2.gz VCMWUBQJTGVCPD-BQBZGAKWSA-N 0 0 155.197 0.555 10 0 ACAERN Cc1nn(C)c(NCCF)c1N 306174548 345065586 /nfs/dbraw/zinc/06/55/86/345065586.db2.gz KHBMCXGCSZPDHG-UHFFFAOYSA-N 0 0 172.207 0.692 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH+]1CCC1 306174320 345065651 /nfs/dbraw/zinc/06/56/51/345065651.db2.gz VCMWUBQJTGVCPD-RNFRBKRXSA-N 0 0 155.197 0.555 10 0 ACAERN Cc1n[nH]c(C)c1CNC(N)=O 306174685 345065665 /nfs/dbraw/zinc/06/56/65/345065665.db2.gz BYORHUCZVLIZSS-UHFFFAOYSA-N 0 0 168.200 0.195 10 0 ACAERN O=C(C=C1CCC1)Nc1nc[nH]n1 306175626 345065839 /nfs/dbraw/zinc/06/58/39/345065839.db2.gz MUVIOTAXYRFETA-UHFFFAOYSA-N 0 0 178.195 0.854 10 0 ACAERN CCNC(=O)N1C[C@@H](C)[C@@H](O)C1 306175207 345065909 /nfs/dbraw/zinc/06/59/09/345065909.db2.gz VANFKMYDDYFAMM-RQJHMYQMSA-N 0 0 172.228 0.029 10 0 ACAERN O[C@H]1CC[C@H](Nc2nnco2)CC1 306175055 345065922 /nfs/dbraw/zinc/06/59/22/345065922.db2.gz MQXCWUOYGSRSBZ-LJGSYFOKSA-N 0 0 183.211 0.785 10 0 ACAERN CC1(C)OCC[C@@H]1NC(N)=O 306175427 345065965 /nfs/dbraw/zinc/06/59/65/345065965.db2.gz LWJCAXGPYBCMFE-YFKPBYRVSA-N 0 0 158.201 0.222 10 0 ACAERN CCNC(=O)N1C[C@H](C)[C@H](O)C1 306175201 345065988 /nfs/dbraw/zinc/06/59/88/345065988.db2.gz VANFKMYDDYFAMM-NKWVEPMBSA-N 0 0 172.228 0.029 10 0 ACAERN CCNC(=O)N1C[C@@H](O)[C@H](C)C1 306175204 345066046 /nfs/dbraw/zinc/06/60/46/345066046.db2.gz VANFKMYDDYFAMM-RNFRBKRXSA-N 0 0 172.228 0.029 10 0 ACAERN CC1CN(C(=O)[C@H]2CCCO2)C1 306175179 345066076 /nfs/dbraw/zinc/06/60/76/345066076.db2.gz UZDVWXSOOWYAGP-MRVPVSSYSA-N 0 0 169.224 0.644 10 0 ACAERN CCNC(=O)N1C[C@H](C)[C@@H](O)C1 306175198 345066091 /nfs/dbraw/zinc/06/60/91/345066091.db2.gz VANFKMYDDYFAMM-BQBZGAKWSA-N 0 0 172.228 0.029 10 0 ACAERN CC1(C)OCC[C@H]1NC(N)=O 306175426 345066184 /nfs/dbraw/zinc/06/61/84/345066184.db2.gz LWJCAXGPYBCMFE-RXMQYKEDSA-N 0 0 158.201 0.222 10 0 ACAERN O=C1CN(CC(F)F)CCCN1 306176070 345066401 /nfs/dbraw/zinc/06/64/01/345066401.db2.gz WFICNSNOUNQYBG-UHFFFAOYSA-N 0 0 178.182 0.073 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)C1(C)CC1 306176551 345067077 /nfs/dbraw/zinc/06/70/77/345067077.db2.gz WIAIUOVJUJYPTH-RNFRBKRXSA-N 0 0 171.240 0.672 10 0 ACAERN C[C@H](NC(=O)C1(C)CC1)[C@@H](C)O 306176549 345067084 /nfs/dbraw/zinc/06/70/84/345067084.db2.gz WIAIUOVJUJYPTH-NKWVEPMBSA-N 0 0 171.240 0.672 10 0 ACAERN O=C(C=C1CCC1)NC1(CO)CC1 306176373 345067138 /nfs/dbraw/zinc/06/71/38/345067138.db2.gz NSJWYSZUGXRSNB-UHFFFAOYSA-N 0 0 181.235 0.738 10 0 ACAERN CCNC1=N[C@@]2(CC[C@@H]2C)C(=O)N1 306176724 345067180 /nfs/dbraw/zinc/06/71/80/345067180.db2.gz NMXJUUASKHBTGN-IMTBSYHQSA-N 0 0 181.239 0.250 10 0 ACAERN CCNC1=N[C@@]2(CC[C@H]2C)C(=O)N1 306176723 345067222 /nfs/dbraw/zinc/06/72/22/345067222.db2.gz 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345067556 /nfs/dbraw/zinc/06/75/56/345067556.db2.gz OCPHBVAUKDPDKP-HTQZYQBOSA-N 0 0 198.291 0.270 10 0 ACAERN C[C@H]1C(=O)Nc2ccncc2N1C 306177107 345067566 /nfs/dbraw/zinc/06/75/66/345067566.db2.gz ACIUVPDHKDBNPY-LURJTMIESA-N 0 0 177.207 0.858 10 0 ACAERN O=C1N[C@H](C2CC2)N2CCSC[C@H]12 306177126 345067583 /nfs/dbraw/zinc/06/75/83/345067583.db2.gz OCPHBVAUKDPDKP-SFYZADRCSA-N 0 0 198.291 0.270 10 0 ACAERN C[C@@](N)(CO)c1nc(C2CC2)no1 306177105 345067584 /nfs/dbraw/zinc/06/75/84/345067584.db2.gz OBBKRQGBQPRJLM-MRVPVSSYSA-N 0 0 183.211 0.113 10 0 ACAERN CC[C@]1([C@H]2C[C@@H]2C)COCC(=O)N1 306177079 345067592 /nfs/dbraw/zinc/06/75/92/345067592.db2.gz ZGIQSKSFBUPEOC-OYNCUSHFSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1CCC[C@@]2(C1)NCC(=O)N2 306177312 345067604 /nfs/dbraw/zinc/06/76/04/345067604.db2.gz XOXVOGJEYNENCW-IONNQARKSA-N 0 0 168.240 0.612 10 0 ACAERN C[C@H]1CCC[C@]2(C1)NCC(=O)N2 306177311 345067614 /nfs/dbraw/zinc/06/76/14/345067614.db2.gz XOXVOGJEYNENCW-CBAPKCEASA-N 0 0 168.240 0.612 10 0 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/nfs/dbraw/zinc/06/82/45/345068245.db2.gz XXEBFFJTCWHQAT-HTQZYQBOSA-N 0 0 171.240 0.672 10 0 ACAERN [NH3+]CCNc1nc(C(=O)[O-])cs1 306177716 345068311 /nfs/dbraw/zinc/06/83/11/345068311.db2.gz GLPKSNNTGWRYJJ-UHFFFAOYSA-N 0 0 187.224 0.212 10 0 ACAERN C[C@@H](CO)NC(=O)N1[C@@H](C)C[C@@H]1C 306177796 345068323 /nfs/dbraw/zinc/06/83/23/345068323.db2.gz OUARPFSLOIKZNR-FXQIFTODSA-N 0 0 186.255 0.560 10 0 ACAERN CC(C)NC(=O)[C@H]1CCC[C@H]1O 306177910 345068394 /nfs/dbraw/zinc/06/83/94/345068394.db2.gz XXEBFFJTCWHQAT-JGVFFNPUSA-N 0 0 171.240 0.672 10 0 ACAERN Cc1nnc(N[C@H](C)C(=O)N(C)C)o1 306177760 345068402 /nfs/dbraw/zinc/06/84/02/345068402.db2.gz OQDITJBUITUPDV-RXMQYKEDSA-N 0 0 198.226 0.267 10 0 ACAERN [NH3+][C@H]([C@@H]1CCCO1)C1(C(=O)[O-])CCC1 306178174 345068787 /nfs/dbraw/zinc/06/87/87/345068787.db2.gz HAZXFLSHGOBQBV-JGVFFNPUSA-N 0 0 199.250 0.748 10 0 ACAERN [NH3+][C@H]([C@H]1CCCO1)C1(C(=O)[O-])CCC1 306178171 345068893 /nfs/dbraw/zinc/06/88/93/345068893.db2.gz HAZXFLSHGOBQBV-HTQZYQBOSA-N 0 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/nfs/dbraw/zinc/06/95/59/345069559.db2.gz PMUOIGSOKWAYOL-PHDIDXHHSA-N 0 0 185.206 0.513 10 0 ACAERN CC[C@]1(C)C(=O)N[C@@H]1[C@@H]1CCOC1 306178292 345069571 /nfs/dbraw/zinc/06/95/71/345069571.db2.gz QZNVRJNGCUPMDP-MRTMQBJTSA-N 0 0 183.251 0.938 10 0 ACAERN CC[C@]1(C)C(=O)N[C@H]1[C@H]1CCOC1 306178293 345069639 /nfs/dbraw/zinc/06/96/39/345069639.db2.gz QZNVRJNGCUPMDP-NRPADANISA-N 0 0 183.251 0.938 10 0 ACAERN CC[C@]1(C)C(=O)N[C@H]1[C@@H]1CCOC1 306178294 345069701 /nfs/dbraw/zinc/06/97/01/345069701.db2.gz QZNVRJNGCUPMDP-WEDXCCLWSA-N 0 0 183.251 0.938 10 0 ACAERN CCC[N@@H+]1CC[C@](N)(c2ncon2)C1 306178956 345070049 /nfs/dbraw/zinc/07/00/49/345070049.db2.gz HXPXYHRMUKDQPJ-SECBINFHSA-N 0 0 196.254 0.339 10 0 ACAERN O=C1N[C@@]2(CCSC2)N2CCC[C@H]12 306179029 345070096 /nfs/dbraw/zinc/07/00/96/345070096.db2.gz QMJXZIMPJMYSHP-APPZFPTMSA-N 0 0 198.291 0.414 10 0 ACAERN O=C1N[C@]2(CCSC2)N2CCC[C@@H]12 306179031 345070281 /nfs/dbraw/zinc/07/02/81/345070281.db2.gz QMJXZIMPJMYSHP-IONNQARKSA-N 0 0 198.291 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/nfs/dbraw/zinc/07/14/89/345071489.db2.gz VWAUWRVVFAMJSP-PHDIDXHHSA-N 0 0 148.227 0.093 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1csnn1 306180124 345071496 /nfs/dbraw/zinc/07/14/96/345071496.db2.gz XNOIUSMRBDRFSX-CRCLSJGQSA-N 0 0 183.236 0.530 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1csnn1 306180127 345071533 /nfs/dbraw/zinc/07/15/33/345071533.db2.gz XNOIUSMRBDRFSX-WHFBIAKZSA-N 0 0 183.236 0.530 10 0 ACAERN Nc1cnc(N2CCC2)cn1 306179663 345071565 /nfs/dbraw/zinc/07/15/65/345071565.db2.gz WDKPCOHLFKWVMA-UHFFFAOYSA-N 0 0 150.185 0.269 10 0 ACAERN C[C@@H]1CSC[C@@]1(O)CO 306179644 345071599 /nfs/dbraw/zinc/07/15/99/345071599.db2.gz VWAUWRVVFAMJSP-RITPCOANSA-N 0 0 148.227 0.093 10 0 ACAERN C[C@H]1CSC[C@]1(O)CO 306179642 345071613 /nfs/dbraw/zinc/07/16/13/345071613.db2.gz VWAUWRVVFAMJSP-NTSWFWBYSA-N 0 0 148.227 0.093 10 0 ACAERN Cn1cnc(C(=O)[C@H]2CCCO2)c1 306181512 345072360 /nfs/dbraw/zinc/07/23/60/345072360.db2.gz PKFBLBGHPSOOKJ-MRVPVSSYSA-N 0 0 180.207 0.782 10 0 ACAERN Cn1cnc(C(=O)[C@@H]2CCCO2)c1 306181513 345072420 /nfs/dbraw/zinc/07/24/20/345072420.db2.gz PKFBLBGHPSOOKJ-QMMMGPOBSA-N 0 0 180.207 0.782 10 0 ACAERN CC(C)NC(=O)c1cnc(N)nc1 306181129 345072440 /nfs/dbraw/zinc/07/24/40/345072440.db2.gz NQRLEOYILQULQG-UHFFFAOYSA-N 0 0 180.211 0.197 10 0 ACAERN Cc1ccnc(CNC(=S)NN)c1 306180978 345072480 /nfs/dbraw/zinc/07/24/80/345072480.db2.gz BTWFRKCXUCRKOJ-UHFFFAOYSA-N 0 0 196.279 0.228 10 0 ACAERN CNC(=O)N[C@@H](C)CF 306180994 345072482 /nfs/dbraw/zinc/07/24/82/345072482.db2.gz BVTIXZHMRHIBKB-BYPYZUCNSA-N 0 0 134.154 0.273 10 0 ACAERN CN(C)C(=O)c1cnc(Cl)nc1 306181104 345072523 /nfs/dbraw/zinc/07/25/23/345072523.db2.gz CDBYNSBJWYMZEZ-UHFFFAOYSA-N 0 0 185.614 0.832 10 0 ACAERN O=C(Nc1nc[nH]n1)c1cnoc1 306181688 345072864 /nfs/dbraw/zinc/07/28/64/345072864.db2.gz VGUREDWZAXIYKF-UHFFFAOYSA-N 0 0 179.139 0.045 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nccc(CO)n1 306181686 345072902 /nfs/dbraw/zinc/07/29/02/345072902.db2.gz VGQHLOJJMHQPCZ-HTRCEHHLSA-N 0 0 179.223 0.789 10 0 ACAERN 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/nfs/dbraw/zinc/08/00/63/345080063.db2.gz KLMHJNQWXLRXNH-UHFFFAOYSA-N 0 0 179.223 0.872 10 0 ACAERN CCNC(=S)NC(=O)C(C)C 306190227 345080074 /nfs/dbraw/zinc/08/00/74/345080074.db2.gz DZOLNHXWUSJVBS-UHFFFAOYSA-N 0 0 174.269 0.653 10 0 ACAERN CN(C)Nc1ccnc(C(=O)[O-])[nH+]1 306189668 345080109 /nfs/dbraw/zinc/08/01/09/345080109.db2.gz JDWXYVLQDZJLLL-UHFFFAOYSA-N 0 0 182.183 0.063 10 0 ACAERN C[C@@H]1CSC[C@]1(C[NH3+])CC(=O)[O-] 306189691 345080149 /nfs/dbraw/zinc/08/01/49/345080149.db2.gz JLDCMAMBKRGUJT-HTRCEHHLSA-N 0 0 189.280 0.789 10 0 ACAERN Cc1occc1[C@H]1NC(=O)NC1=O 306190006 345080264 /nfs/dbraw/zinc/08/02/64/345080264.db2.gz WAWCMLOMHNKZMH-ZCFIWIBFSA-N 0 0 180.163 0.469 10 0 ACAERN Cc1occc1[C@@H]1NC(=O)NC1=O 306190004 345080296 /nfs/dbraw/zinc/08/02/96/345080296.db2.gz WAWCMLOMHNKZMH-LURJTMIESA-N 0 0 180.163 0.469 10 0 ACAERN C[C@H]1CSC[C@]1(C[NH3+])CC(=O)[O-] 306189692 345080310 /nfs/dbraw/zinc/08/03/10/345080310.db2.gz JLDCMAMBKRGUJT-POYBYMJQSA-N 0 0 189.280 0.789 10 0 ACAERN CNc1nc(N)nc(CC(C)C)n1 306190392 345080680 /nfs/dbraw/zinc/08/06/80/345080680.db2.gz KYERAIZZAMHJKJ-UHFFFAOYSA-N 0 0 181.243 0.694 10 0 ACAERN CC(C)(F)C(=O)NC1CC(O)C1 306190443 345080689 /nfs/dbraw/zinc/08/06/89/345080689.db2.gz MBNOKJPNTMONTN-UHFFFAOYSA-N 0 0 175.203 0.374 10 0 ACAERN Cc1noc(O[C@@H]2CCCO2)n1 306190689 345080701 /nfs/dbraw/zinc/08/07/01/345080701.db2.gz FKBFQLSXAADDJJ-ZCFIWIBFSA-N 0 0 170.168 0.893 10 0 ACAERN CC(=O)CSCCC(N)=O 306190679 345080716 /nfs/dbraw/zinc/08/07/16/345080716.db2.gz FIXOVHKASTZYBE-UHFFFAOYSA-N 0 0 161.226 0.184 10 0 ACAERN Cc1noc(O[C@H]2CCCO2)n1 306190688 345080732 /nfs/dbraw/zinc/08/07/32/345080732.db2.gz FKBFQLSXAADDJJ-LURJTMIESA-N 0 0 170.168 0.893 10 0 ACAERN COc1nccnc1NC[C@@H](C)O 306190651 345080991 /nfs/dbraw/zinc/08/09/91/345080991.db2.gz FDLPOAJGMKJADI-ZCFIWIBFSA-N 0 0 183.211 0.278 10 0 ACAERN COCc1nc([C@@H](C)O)n[nH]1 306191405 345081221 /nfs/dbraw/zinc/08/12/21/345081221.db2.gz NYAVOPXJSPTQEI-SCSAIBSYSA-N 0 0 157.173 0.004 10 0 ACAERN COCc1nc([C@H](C)O)n[nH]1 306191404 345081232 /nfs/dbraw/zinc/08/12/32/345081232.db2.gz NYAVOPXJSPTQEI-BYPYZUCNSA-N 0 0 157.173 0.004 10 0 ACAERN CNC(=O)/C=C/c1cscn1 306191212 345081378 /nfs/dbraw/zinc/08/13/78/345081378.db2.gz XTMPDGGYMPOCHJ-NSCUHMNNSA-N 0 0 168.221 0.902 10 0 ACAERN CN(C[C@@H]1CCOC1)C(N)=O 306191591 345081444 /nfs/dbraw/zinc/08/14/44/345081444.db2.gz YJXAQKXNVLWVNI-LURJTMIESA-N 0 0 158.201 0.033 10 0 ACAERN Nc1ncnc(NCCC2CC2)n1 306191517 345081447 /nfs/dbraw/zinc/08/14/47/345081447.db2.gz PEIWXRVRIYMDOX-UHFFFAOYSA-N 0 0 179.227 0.666 10 0 ACAERN CN(C[C@H]1CCOC1)C(N)=O 306191592 345081515 /nfs/dbraw/zinc/08/15/15/345081515.db2.gz YJXAQKXNVLWVNI-ZCFIWIBFSA-N 0 0 158.201 0.033 10 0 ACAERN CC1(c2nc(CO)cc(=O)[nH]2)CC1 306191387 345081531 /nfs/dbraw/zinc/08/15/31/345081531.db2.gz NSTSVAUTPZBQLO-UHFFFAOYSA-N 0 0 180.207 0.726 10 0 ACAERN S=C1NC[C@@H]2CSCCN12 306192167 345081856 /nfs/dbraw/zinc/08/18/56/345081856.db2.gz SAMBVTSUVWKRDL-RXMQYKEDSA-N 0 0 174.294 0.703 10 0 ACAERN Cc1c(N)nsc1NC1CN(C)C1 306192034 345081878 /nfs/dbraw/zinc/08/18/78/345081878.db2.gz YZVBNHSEMGSDDW-UHFFFAOYSA-N 0 0 198.295 0.760 10 0 ACAERN S=C1NC[C@H]2CSCCN12 306192168 345081907 /nfs/dbraw/zinc/08/19/07/345081907.db2.gz SAMBVTSUVWKRDL-YFKPBYRVSA-N 0 0 174.294 0.703 10 0 ACAERN CNC(=O)c1cn(C(C)(C)C)nn1 306191837 345081995 /nfs/dbraw/zinc/08/19/95/345081995.db2.gz GPXATQYBDDKECM-UHFFFAOYSA-N 0 0 182.227 0.393 10 0 ACAERN O=Cc1nc(-c2cn[nH]c2)no1 306191831 345082025 /nfs/dbraw/zinc/08/20/25/345082025.db2.gz GPEPBPCSAOMSTO-UHFFFAOYSA-N 0 0 164.124 0.272 10 0 ACAERN C[C@@H]1CN[C@@H](c2cn(C)nn2)SC1 306192754 345082340 /nfs/dbraw/zinc/08/23/40/345082340.db2.gz CURKGUFDXNNNOF-HTRCEHHLSA-N 0 0 198.295 0.786 10 0 ACAERN CC(C)NC(=O)[C@H]1CCO1 306192582 345082342 /nfs/dbraw/zinc/08/23/42/345082342.db2.gz ZZBKQLZBFJETBW-ZCFIWIBFSA-N 0 0 143.186 0.300 10 0 ACAERN Cn1cc(-c2ncccc2N)nn1 306192389 345082446 /nfs/dbraw/zinc/08/24/46/345082446.db2.gz ZUQGUMLEFVZYEF-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@@H]1CN[C@H](c2cn(C)nn2)SC1 306192763 345082450 /nfs/dbraw/zinc/08/24/50/345082450.db2.gz CURKGUFDXNNNOF-SVRRBLITSA-N 0 0 198.295 0.786 10 0 ACAERN O[C@H]1CCN(c2cc(F)ccn2)C1 306192249 345082507 /nfs/dbraw/zinc/08/25/07/345082507.db2.gz JDPBJQMTISZCKD-QMMMGPOBSA-N 0 0 182.198 0.792 10 0 ACAERN C[C@H]1CN[C@@H](c2cn(C)nn2)SC1 306192759 345082576 /nfs/dbraw/zinc/08/25/76/345082576.db2.gz CURKGUFDXNNNOF-POYBYMJQSA-N 0 0 198.295 0.786 10 0 ACAERN CC(C)NC(=O)[C@@H]1CCO1 306192581 345082585 /nfs/dbraw/zinc/08/25/85/345082585.db2.gz ZZBKQLZBFJETBW-LURJTMIESA-N 0 0 143.186 0.300 10 0 ACAERN C[C@@H](O)C(=O)NCc1cscn1 306192327 345082597 /nfs/dbraw/zinc/08/25/97/345082597.db2.gz ZKSKVKHRYCJJJY-RXMQYKEDSA-N 0 0 186.236 0.140 10 0 ACAERN C[C@H]1CN[C@H](c2cn(C)nn2)SC1 306192768 345082898 /nfs/dbraw/zinc/08/28/98/345082898.db2.gz CURKGUFDXNNNOF-XPUUQOCRSA-N 0 0 198.295 0.786 10 0 ACAERN CN1C[C@H](Nc2ccncn2)CC1=O 306192963 345082988 /nfs/dbraw/zinc/08/29/88/345082988.db2.gz JXGNLWHAHUKKJP-SSDOTTSWSA-N 0 0 192.222 0.119 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@]1(F)CCOC1 306193264 345083009 /nfs/dbraw/zinc/08/30/09/345083009.db2.gz UGPWZOWFUWUHTA-ZXFLCMHBSA-N 0 0 187.214 0.640 10 0 ACAERN Cn1ncc([C@@H]2NCCCS2)n1 306192936 345083027 /nfs/dbraw/zinc/08/30/27/345083027.db2.gz CCDWBDQPGMPXJH-SSDOTTSWSA-N 0 0 184.268 0.540 10 0 ACAERN Cn1ncc([C@H]2NCCCS2)n1 306192952 345083033 /nfs/dbraw/zinc/08/30/33/345083033.db2.gz CCDWBDQPGMPXJH-ZETCQYMHSA-N 0 0 184.268 0.540 10 0 ACAERN Cc1ccnc([C@@]2(N)CCOC2)n1 306192893 345083040 /nfs/dbraw/zinc/08/30/40/345083040.db2.gz BZSAQIVSHKRALI-SECBINFHSA-N 0 0 179.223 0.359 10 0 ACAERN Cc1cc(N2C(=O)CNC2=S)no1 306194016 345083446 /nfs/dbraw/zinc/08/34/46/345083446.db2.gz DDZPQYASVHOHEE-UHFFFAOYSA-N 0 0 197.219 0.204 10 0 ACAERN Cn1nnnc1N[C@@H]1CC[C@H]2C[C@H]21 306193491 345083456 /nfs/dbraw/zinc/08/34/56/345083456.db2.gz LODLHLSVAJDWBA-RRKCRQDMSA-N 0 0 179.227 0.421 10 0 ACAERN CC(=O)c1cnnn1[C@H]1CCOC1 306193643 345083466 /nfs/dbraw/zinc/08/34/66/345083466.db2.gz CTBIBYSKMKZTBE-ZETCQYMHSA-N 0 0 181.195 0.442 10 0 ACAERN CC(=O)c1cnnn1[C@@H]1CCOC1 306193641 345083505 /nfs/dbraw/zinc/08/35/05/345083505.db2.gz CTBIBYSKMKZTBE-SSDOTTSWSA-N 0 0 181.195 0.442 10 0 ACAERN Cn1nnnc1N[C@@H]1CC[C@@H]2C[C@@H]21 306193488 345083508 /nfs/dbraw/zinc/08/35/08/345083508.db2.gz LODLHLSVAJDWBA-DSYKOEDSSA-N 0 0 179.227 0.421 10 0 ACAERN O=c1cc(-c2ccsn2)cn[nH]1 306194716 345083964 /nfs/dbraw/zinc/08/39/64/345083964.db2.gz MZIHSYVBUJWHIK-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)c1cnn(C)n1 306194348 345083972 /nfs/dbraw/zinc/08/39/72/345083972.db2.gz GARAABYNWMNECO-PHDIDXHHSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)c1cnn(C)n1 306194350 345084028 /nfs/dbraw/zinc/08/40/28/345084028.db2.gz GARAABYNWMNECO-WDSKDSINSA-N 0 0 165.196 0.654 10 0 ACAERN Oc1cccc(CN2C[C@H](O)CO2)c1 306194588 345084078 /nfs/dbraw/zinc/08/40/78/345084078.db2.gz UJRBPLVBSLAIOD-JTQLQIEISA-N 0 0 195.218 0.500 10 0 ACAERN C[C@H]1C[C@H]1C(=O)c1cnn(C)n1 306194346 345084090 /nfs/dbraw/zinc/08/40/90/345084090.db2.gz GARAABYNWMNECO-NTSWFWBYSA-N 0 0 165.196 0.654 10 0 ACAERN CNC(=O)N[C@@H]1CCCC[C@@H]1OC 306194780 345084445 /nfs/dbraw/zinc/08/44/45/345084445.db2.gz UOPNBTSMFURHFK-SFYZADRCSA-N 0 0 186.255 0.873 10 0 ACAERN CNC(=O)N[C@H]1CCCC[C@H]1OC 306194770 345084477 /nfs/dbraw/zinc/08/44/77/345084477.db2.gz UOPNBTSMFURHFK-JGVFFNPUSA-N 0 0 186.255 0.873 10 0 ACAERN O=C(Nc1ncc[nH]1)c1cnco1 306194840 345084479 /nfs/dbraw/zinc/08/44/79/345084479.db2.gz UQVNNZBGHKCDCY-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN Cc1nc(N)nc(NCC2CC2)n1 306195009 345084486 /nfs/dbraw/zinc/08/44/86/345084486.db2.gz XKCPBCHWEGTONG-UHFFFAOYSA-N 0 0 179.227 0.584 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)c1ncnn1C 306195115 345084499 /nfs/dbraw/zinc/08/44/99/345084499.db2.gz NMVYUYHVXUSFOT-RITPCOANSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)c1ncnn1C 306195113 345084543 /nfs/dbraw/zinc/08/45/43/345084543.db2.gz NMVYUYHVXUSFOT-PHDIDXHHSA-N 0 0 165.196 0.654 10 0 ACAERN CNC(=O)N[C@H]1CCCC[C@@H]1OC 306194789 345084550 /nfs/dbraw/zinc/08/45/50/345084550.db2.gz UOPNBTSMFURHFK-YUMQZZPRSA-N 0 0 186.255 0.873 10 0 ACAERN CNc1cnc(-c2cncnc2)cn1 306195238 345084556 /nfs/dbraw/zinc/08/45/56/345084556.db2.gz ODPFIQQGBGVFNH-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN NC(=O)N[C@@H]1[C@H]2CCCC[C@H]21 306195197 345084668 /nfs/dbraw/zinc/08/46/68/345084668.db2.gz HZRCDUCDRVUKOX-ZMONIFLSSA-N 0 0 154.213 0.843 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)c1ncnn1C 306195117 345084687 /nfs/dbraw/zinc/08/46/87/345084687.db2.gz NMVYUYHVXUSFOT-WDSKDSINSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@H]1C[C@H]1C(=O)c1ncnn1C 306195111 345084710 /nfs/dbraw/zinc/08/47/10/345084710.db2.gz NMVYUYHVXUSFOT-NTSWFWBYSA-N 0 0 165.196 0.654 10 0 ACAERN CN1C(=S)NCC1(C)C 306195913 345085011 /nfs/dbraw/zinc/08/50/11/345085011.db2.gz PECKVWMFQNUMKY-UHFFFAOYSA-N 0 0 144.243 0.996 10 0 ACAERN Cc1c(C=O)cnn1[C@@H]1CCOC1 306195770 345085123 /nfs/dbraw/zinc/08/51/23/345085123.db2.gz KAIXYJODCCXKNY-SECBINFHSA-N 0 0 180.207 0.965 10 0 ACAERN Nc1cncnc1NCCF 306195750 345085131 /nfs/dbraw/zinc/08/51/31/345085131.db2.gz JUXKTCMHZUGAJE-UHFFFAOYSA-N 0 0 156.164 0.440 10 0 ACAERN CCC[C@@H]1N[C@@](C)(CC)C(=O)NC1=O 306195414 345085144 /nfs/dbraw/zinc/08/51/44/345085144.db2.gz YHLALPJNRHNKET-XVKPBYJWSA-N 0 0 198.266 0.570 10 0 ACAERN CCC[C@@H]1N[C@](C)(CC)C(=O)NC1=O 306195411 345085180 /nfs/dbraw/zinc/08/51/80/345085180.db2.gz YHLALPJNRHNKET-OIBJUYFYSA-N 0 0 198.266 0.570 10 0 ACAERN C[C@H]1OCCN(C2CC2)[C@@H]1C(=O)[O-] 306195766 345085186 /nfs/dbraw/zinc/08/51/86/345085186.db2.gz JZGFURHLBGAVSY-SVRRBLITSA-N 0 0 185.223 0.323 10 0 ACAERN C[C@@H]1OCCN(C2CC2)[C@@H]1C(=O)[O-] 306195767 345085205 /nfs/dbraw/zinc/08/52/05/345085205.db2.gz JZGFURHLBGAVSY-XPUUQOCRSA-N 0 0 185.223 0.323 10 0 ACAERN Cc1c(C=O)cnn1[C@H]1CCOC1 306195771 345085246 /nfs/dbraw/zinc/08/52/46/345085246.db2.gz KAIXYJODCCXKNY-VIFPVBQESA-N 0 0 180.207 0.965 10 0 ACAERN C[C@@H]1OCCN(C2CC2)[C@H]1C(=O)[O-] 306195765 345085252 /nfs/dbraw/zinc/08/52/52/345085252.db2.gz JZGFURHLBGAVSY-POYBYMJQSA-N 0 0 185.223 0.323 10 0 ACAERN Cc1cc(N)c(F)c(C(N)=O)c1F 306195635 345085272 /nfs/dbraw/zinc/08/52/72/345085272.db2.gz ISKHAHTUOYXTPX-UHFFFAOYSA-N 0 0 186.161 0.954 10 0 ACAERN COc1ncccc1C1(F)CNC1 306195748 345085297 /nfs/dbraw/zinc/08/52/97/345085297.db2.gz JULUVLZYEDEIGZ-UHFFFAOYSA-N 0 0 182.198 0.858 10 0 ACAERN CCC[C@H]1N[C@](C)(CC)C(=O)NC1=O 306195410 345085308 /nfs/dbraw/zinc/08/53/08/345085308.db2.gz YHLALPJNRHNKET-GMSGAONNSA-N 0 0 198.266 0.570 10 0 ACAERN C[C@H]1OCCN(C2CC2)[C@H]1C(=O)[O-] 306195764 345085387 /nfs/dbraw/zinc/08/53/87/345085387.db2.gz JZGFURHLBGAVSY-HTRCEHHLSA-N 0 0 185.223 0.323 10 0 ACAERN CNC(=S)N1CCc2ncccc21 306196601 345085642 /nfs/dbraw/zinc/08/56/42/345085642.db2.gz WAPBDMXFCYAHDA-UHFFFAOYSA-N 0 0 193.275 0.948 10 0 ACAERN Cn1ncc(C(=O)C(F)(F)Cl)n1 306196040 345085749 /nfs/dbraw/zinc/08/57/49/345085749.db2.gz LONDLKHLQOALPL-UHFFFAOYSA-N 0 0 195.556 0.829 10 0 ACAERN C=C/C(C)=C\CC(N)=O 306196993 345086208 /nfs/dbraw/zinc/08/62/08/345086208.db2.gz MBKPDBALFPOFGI-XQRVVYSFSA-N 0 0 125.171 0.994 10 0 ACAERN CCn1cnc(NN)c1 306197030 345086279 /nfs/dbraw/zinc/08/62/79/345086279.db2.gz MLJOKDCOISBHJI-UHFFFAOYSA-N 0 0 126.163 0.189 10 0 ACAERN O=C(N[C@H]1CCCOC1)[C@H]1CCO1 306196877 345086304 /nfs/dbraw/zinc/08/63/04/345086304.db2.gz QVDQKRJJBHIBKZ-JGVFFNPUSA-N 0 0 185.223 0.071 10 0 ACAERN O=C(N[C@@H]1CCCOC1)[C@@H]1CCO1 306196878 345086347 /nfs/dbraw/zinc/08/63/47/345086347.db2.gz QVDQKRJJBHIBKZ-SFYZADRCSA-N 0 0 185.223 0.071 10 0 ACAERN O=C(N[C@@H]1CCCOC1)[C@H]1CCO1 306196876 345086401 /nfs/dbraw/zinc/08/64/01/345086401.db2.gz QVDQKRJJBHIBKZ-HTQZYQBOSA-N 0 0 185.223 0.071 10 0 ACAERN N#CNC(=O)c1cnc(Cl)nc1 306196875 345086403 /nfs/dbraw/zinc/08/64/03/345086403.db2.gz QUQXNGYRHATMSX-UHFFFAOYSA-N 0 0 182.570 0.341 10 0 ACAERN O=C(N[C@H]1CCCOC1)[C@@H]1CCO1 306196879 345086439 /nfs/dbraw/zinc/08/64/39/345086439.db2.gz QVDQKRJJBHIBKZ-YUMQZZPRSA-N 0 0 185.223 0.071 10 0 ACAERN Cn1ncc(C(=O)c2ccco2)n1 306197667 345086748 /nfs/dbraw/zinc/08/67/48/345086748.db2.gz OAPCMRLIDNILBS-UHFFFAOYSA-N 0 0 177.163 0.639 10 0 ACAERN NS(=O)(=O)N1CC[C@H]2CCC[C@H]21 306197863 345086756 /nfs/dbraw/zinc/08/67/56/345086756.db2.gz XYUKXSKWQHUFAX-RNFRBKRXSA-N 0 0 190.268 0.064 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])CC[C@H]1C(=O)[O-] 306197698 345086780 /nfs/dbraw/zinc/08/67/80/345086780.db2.gz OGXUJPXJQHTJMA-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@@H]([NH3+])CC[C@H]1C(=O)[O-] 306197697 345086795 /nfs/dbraw/zinc/08/67/95/345086795.db2.gz OGXUJPXJQHTJMA-DSYKOEDSSA-N 0 0 157.213 0.835 10 0 ACAERN NS(=O)(=O)N1CC[C@H]2CCC[C@@H]21 306197864 345086839 /nfs/dbraw/zinc/08/68/39/345086839.db2.gz XYUKXSKWQHUFAX-RQJHMYQMSA-N 0 0 190.268 0.064 10 0 ACAERN NS(=O)(=O)N1CC[C@@H]2CCC[C@H]21 306197862 345086849 /nfs/dbraw/zinc/08/68/49/345086849.db2.gz XYUKXSKWQHUFAX-NKWVEPMBSA-N 0 0 190.268 0.064 10 0 ACAERN COC1(C)CCN(C(N)=S)CC1 306197759 345086899 /nfs/dbraw/zinc/08/68/99/345086899.db2.gz ROZWATIPMWVGJD-UHFFFAOYSA-N 0 0 188.296 0.731 10 0 ACAERN NS(=O)(=O)N1CC[C@@H]2CCC[C@@H]21 306197861 345086999 /nfs/dbraw/zinc/08/69/99/345086999.db2.gz XYUKXSKWQHUFAX-BQBZGAKWSA-N 0 0 190.268 0.064 10 0 ACAERN C[C@H]1CN([C@@H](C)CO)CCC1=O 306198385 345087334 /nfs/dbraw/zinc/08/73/34/345087334.db2.gz YMBVWPQKVVNXOO-YUMQZZPRSA-N 0 0 171.240 0.278 10 0 ACAERN Nc1nc(N2CCC(F)(F)C2)n[nH]1 306198031 345087338 /nfs/dbraw/zinc/08/73/38/345087338.db2.gz TXBXMMINNNUABD-UHFFFAOYSA-N 0 0 189.169 0.232 10 0 ACAERN CC1(C)CN(c2ncnc(N)n2)C1 306198842 345087353 /nfs/dbraw/zinc/08/73/53/345087353.db2.gz YMLSAELWWZBQRQ-UHFFFAOYSA-N 0 0 179.227 0.300 10 0 ACAERN C[C@@H](CO)N1CCC(=O)[C@H](C)C1 306198384 345087422 /nfs/dbraw/zinc/08/74/22/345087422.db2.gz YMBVWPQKVVNXOO-SFYZADRCSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@@H]1CN([C@H](C)CO)CCC1=O 306198382 345087447 /nfs/dbraw/zinc/08/74/47/345087447.db2.gz YMBVWPQKVVNXOO-HTQZYQBOSA-N 0 0 171.240 0.278 10 0 ACAERN C[C@H]1CN([C@H](C)CO)CCC1=O 306198383 345087508 /nfs/dbraw/zinc/08/75/08/345087508.db2.gz YMBVWPQKVVNXOO-JGVFFNPUSA-N 0 0 171.240 0.278 10 0 ACAERN Cn1ncc(-c2ncsc2N)n1 306198261 345087518 /nfs/dbraw/zinc/08/75/18/345087518.db2.gz VNQABFGJLFTEOA-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN OCc1c(Cl)ncnc1N1CCC1 306198156 345087530 /nfs/dbraw/zinc/08/75/30/345087530.db2.gz PHWDYNRVRZTMNL-UHFFFAOYSA-N 0 0 199.641 0.832 10 0 ACAERN O=C(N[C@@H]1CC[C@H]1O)C1(F)CCC1 306199468 345087877 /nfs/dbraw/zinc/08/78/77/345087877.db2.gz RJUJAKXIMMLXPX-RNFRBKRXSA-N 0 0 187.214 0.518 10 0 ACAERN CN1C[C@@H](Nc2nncs2)CC1=O 306199427 345087880 /nfs/dbraw/zinc/08/78/80/345087880.db2.gz SXHYDRMTWVOCEP-YFKPBYRVSA-N 0 0 198.251 0.181 10 0 ACAERN CNC(=O)N(C)Cc1cc[nH]n1 306199054 345087942 /nfs/dbraw/zinc/08/79/42/345087942.db2.gz ZAXUOSAIOZCTOQ-UHFFFAOYSA-N 0 0 168.200 0.181 10 0 ACAERN C[C@H]1C[C@@H](C)[N@@H+]1CC(=O)N1CCC1 306199407 345088012 /nfs/dbraw/zinc/08/80/12/345088012.db2.gz ZYOUKWFBEHQEAC-DTORHVGOSA-N 0 0 182.267 0.701 10 0 ACAERN CN1C[C@H](Nc2nncs2)CC1=O 306199426 345088159 /nfs/dbraw/zinc/08/81/59/345088159.db2.gz SXHYDRMTWVOCEP-RXMQYKEDSA-N 0 0 198.251 0.181 10 0 ACAERN NC1=NC(C2CC2)(C2CC2)CO1 306199766 345088701 /nfs/dbraw/zinc/08/87/01/345088701.db2.gz HCBGLACXYIVZHM-UHFFFAOYSA-N 0 0 166.224 0.890 10 0 ACAERN NC(=O)Nc1ccc(=O)[nH]c1 306199638 345088423 /nfs/dbraw/zinc/08/84/23/345088423.db2.gz NGTVARJCZNPFLJ-UHFFFAOYSA-N 0 0 153.141 0.278 10 0 ACAERN Nc1cn2ccnc2c(N2CCC2)n1 306199953 345088721 /nfs/dbraw/zinc/08/87/21/345088721.db2.gz JENHRISCHQBTQR-UHFFFAOYSA-N 0 0 189.222 0.522 10 0 ACAERN C[C@@H]1CC[C@@H]1Nc1nnc(N)o1 306200302 345089185 /nfs/dbraw/zinc/08/91/85/345089185.db2.gz IEIRBCFOLNQCSU-UHNVWZDZSA-N 0 0 168.200 0.862 10 0 ACAERN Nc1nc2cnccc2n1CCF 306200170 345089263 /nfs/dbraw/zinc/08/92/63/345089263.db2.gz UKPPDXGNWJCHNA-UHFFFAOYSA-N 0 0 180.186 0.983 10 0 ACAERN NOCC(F)(F)C(F)F 306200471 345089279 /nfs/dbraw/zinc/08/92/79/345089279.db2.gz TYTVNYAOMCBARW-UHFFFAOYSA-N 0 0 147.071 0.777 10 0 ACAERN C[C@@H]1CC[C@H]1Nc1nnc(N)o1 306200299 345089337 /nfs/dbraw/zinc/08/93/37/345089337.db2.gz IEIRBCFOLNQCSU-RFZPGFLSSA-N 0 0 168.200 0.862 10 0 ACAERN NC(=O)CN1CCC[C@H]1C(F)F 306200207 345089388 /nfs/dbraw/zinc/08/93/88/345089388.db2.gz OIVVZGOFAZYZDJ-YFKPBYRVSA-N 0 0 178.182 0.201 10 0 ACAERN CN(C#N)C(=O)c1cncc(Cl)n1 306200641 345089457 /nfs/dbraw/zinc/08/94/57/345089457.db2.gz JSDRUFWDGRTIAB-UHFFFAOYSA-N 0 0 196.597 0.683 10 0 ACAERN C[C@H]1CC[C@@H]1Nc1nnc(N)o1 306200305 345089496 /nfs/dbraw/zinc/08/94/96/345089496.db2.gz IEIRBCFOLNQCSU-WHFBIAKZSA-N 0 0 168.200 0.862 10 0 ACAERN Cc1cnc(CN2CCC2)nc1N 306200616 345089515 /nfs/dbraw/zinc/08/95/15/345089515.db2.gz JNNCZEOXZCDUJS-UHFFFAOYSA-N 0 0 178.239 0.573 10 0 ACAERN C[C@H]1CC[C@H]1Nc1nnc(N)o1 306200295 345089522 /nfs/dbraw/zinc/08/95/22/345089522.db2.gz IEIRBCFOLNQCSU-CRCLSJGQSA-N 0 0 168.200 0.862 10 0 ACAERN C[C@@H](O)C[C@H]1COC(C)(C)C1=O 306201067 345089649 /nfs/dbraw/zinc/08/96/49/345089649.db2.gz KHJWLEUEBMHBGF-RQJHMYQMSA-N 0 0 172.224 0.751 10 0 ACAERN C[C@@H](O)C[C@@H]1COC(C)(C)C1=O 306201065 345089792 /nfs/dbraw/zinc/08/97/92/345089792.db2.gz KHJWLEUEBMHBGF-RNFRBKRXSA-N 0 0 172.224 0.751 10 0 ACAERN Cc1ncc(N2C[C@H](O)CO2)nc1C 306201107 345089810 /nfs/dbraw/zinc/08/98/10/345089810.db2.gz UXEXCZFKFKJONK-QMMMGPOBSA-N 0 0 195.222 0.206 10 0 ACAERN Cc1ncc(N2C[C@@H](O)CO2)nc1C 306201103 345089845 /nfs/dbraw/zinc/08/98/45/345089845.db2.gz UXEXCZFKFKJONK-MRVPVSSYSA-N 0 0 195.222 0.206 10 0 ACAERN C[C@H](O)C[C@@H]1COC(C)(C)C1=O 306201061 345089972 /nfs/dbraw/zinc/08/99/72/345089972.db2.gz KHJWLEUEBMHBGF-NKWVEPMBSA-N 0 0 172.224 0.751 10 0 ACAERN C[C@H](O)C[C@H]1COC(C)(C)C1=O 306201058 345090027 /nfs/dbraw/zinc/09/00/27/345090027.db2.gz KHJWLEUEBMHBGF-BQBZGAKWSA-N 0 0 172.224 0.751 10 0 ACAERN NC(=O)N[C@H]1Cc2ccccc21 306201757 345090393 /nfs/dbraw/zinc/09/03/93/345090393.db2.gz OSYXDEMRNPMUAO-QMMMGPOBSA-N 0 0 162.192 0.952 10 0 ACAERN NC(=O)N[C@@H]1Cc2ccccc21 306201754 345090419 /nfs/dbraw/zinc/09/04/19/345090419.db2.gz OSYXDEMRNPMUAO-MRVPVSSYSA-N 0 0 162.192 0.952 10 0 ACAERN Nc1ncc(F)c(NCCF)n1 306201404 345090544 /nfs/dbraw/zinc/09/05/44/345090544.db2.gz WWZQXWWFYWLELD-UHFFFAOYSA-N 0 0 174.154 0.579 10 0 ACAERN COc1cc(N2CCC2)nc(N)n1 306202338 345091188 /nfs/dbraw/zinc/09/11/88/345091188.db2.gz PNUFYYUHOZBYAH-UHFFFAOYSA-N 0 0 180.211 0.278 10 0 ACAERN CN(C[C@H]1CCOC1)c1cn[nH]c1 306202111 345091153 /nfs/dbraw/zinc/09/11/53/345091153.db2.gz LIPBXTXUGWJXSX-MRVPVSSYSA-N 0 0 181.239 0.882 10 0 ACAERN O=C(Nn1cccc1)c1cn[nH]c1 306202373 345091159 /nfs/dbraw/zinc/09/11/59/345091159.db2.gz PUDDNOMTGQJPNP-UHFFFAOYSA-N 0 0 176.179 0.595 10 0 ACAERN Nc1nc(N2CCC2)c2c[nH]nc2n1 306202116 345091179 /nfs/dbraw/zinc/09/11/79/345091179.db2.gz LJBWXHAXABJDEJ-UHFFFAOYSA-N 0 0 190.210 0.145 10 0 ACAERN FC1(Cc2csnn2)CNC1 306202950 345091636 /nfs/dbraw/zinc/09/16/36/345091636.db2.gz QXHOSVAZXLRDMX-UHFFFAOYSA-N 0 0 173.216 0.392 10 0 ACAERN CC[C@@]1([C@H]2CCOC2)CC(=O)NC1=O 306202547 345091729 /nfs/dbraw/zinc/09/17/29/345091729.db2.gz WMICYFPQGWMSBV-XVKPBYJWSA-N 0 0 197.234 0.466 10 0 ACAERN CC[C@@]1([C@@H]2CCOC2)CC(=O)NC1=O 306202545 345091835 /nfs/dbraw/zinc/09/18/35/345091835.db2.gz WMICYFPQGWMSBV-XCBNKYQSSA-N 0 0 197.234 0.466 10 0 ACAERN Cc1nc(CN2CCCC2)ncc1N 306202755 345091859 /nfs/dbraw/zinc/09/18/59/345091859.db2.gz LUHFSLGMGFUXBU-UHFFFAOYSA-N 0 0 192.266 0.963 10 0 ACAERN CC[C@]1([C@@H]2CCOC2)CC(=O)NC1=O 306202539 345091938 /nfs/dbraw/zinc/09/19/38/345091938.db2.gz WMICYFPQGWMSBV-GMSGAONNSA-N 0 0 197.234 0.466 10 0 ACAERN Nc1ccoc1C(=O)N1CC=CC1 306202605 345091950 /nfs/dbraw/zinc/09/19/50/345091950.db2.gz YNFGDKWEJKKUQP-UHFFFAOYSA-N 0 0 178.191 0.874 10 0 ACAERN CC[C@]1([C@H]2CCOC2)CC(=O)NC1=O 306202544 345091959 /nfs/dbraw/zinc/09/19/59/345091959.db2.gz WMICYFPQGWMSBV-OIBJUYFYSA-N 0 0 197.234 0.466 10 0 ACAERN CCN1CC[C@](N)(c2noc(C)n2)C1 306203213 345092271 /nfs/dbraw/zinc/09/22/71/345092271.db2.gz LZIOYQNWXTVHEX-SECBINFHSA-N 0 0 196.254 0.258 10 0 ACAERN Cn1nnc2cccc(C(N)=O)c21 306203220 345092415 /nfs/dbraw/zinc/09/24/15/345092415.db2.gz XJJRLWURDKPAEJ-UHFFFAOYSA-N 0 0 176.179 0.067 10 0 ACAERN CCN1CC[C@@](N)(c2noc(C)n2)C1 306203216 345092542 /nfs/dbraw/zinc/09/25/42/345092542.db2.gz LZIOYQNWXTVHEX-VIFPVBQESA-N 0 0 196.254 0.258 10 0 ACAERN CC(C)(C)NC(=O)N1C[C@@H](O)CO1 306203366 345092609 /nfs/dbraw/zinc/09/26/09/345092609.db2.gz YGMTTWJDKNMPPY-ZCFIWIBFSA-N 0 0 188.227 0.103 10 0 ACAERN CC(C)(C)NC(=O)N1C[C@H](O)CO1 306203365 345092654 /nfs/dbraw/zinc/09/26/54/345092654.db2.gz YGMTTWJDKNMPPY-LURJTMIESA-N 0 0 188.227 0.103 10 0 ACAERN NC1=N[C@]2(CCC[C@H]3C[C@H]32)CO1 306204484 345093075 /nfs/dbraw/zinc/09/30/75/345093075.db2.gz DMHPHMAZEYPKBD-LKEWCRSYSA-N 0 0 166.224 0.890 10 0 ACAERN NC1=N[C@]2(CCC[C@@H]3C[C@@H]32)CO1 306204483 345093013 /nfs/dbraw/zinc/09/30/13/345093013.db2.gz DMHPHMAZEYPKBD-BKPPORCPSA-N 0 0 166.224 0.890 10 0 ACAERN COCc1noc(-c2csnn2)n1 306204288 345093094 /nfs/dbraw/zinc/09/30/94/345093094.db2.gz NFAVNJJDXXLUBN-UHFFFAOYSA-N 0 0 198.207 0.735 10 0 ACAERN O[C@@H]1CON(CCc2cccs2)C1 306203722 345093201 /nfs/dbraw/zinc/09/32/01/345093201.db2.gz SESZILBFSKFMHM-QMMMGPOBSA-N 0 0 199.275 0.899 10 0 ACAERN Cc1cnc(CN2CCCC2)nc1N 306203840 345093269 /nfs/dbraw/zinc/09/32/69/345093269.db2.gz NCWAYNIVVLSKIB-UHFFFAOYSA-N 0 0 192.266 0.963 10 0 ACAERN Cn1ncnc1C(=O)C1CCC1 306204260 345093278 /nfs/dbraw/zinc/09/32/78/345093278.db2.gz WGIIYNIRPLZLST-UHFFFAOYSA-N 0 0 165.196 0.798 10 0 ACAERN O=C(c1cc[nH]c1)N1CC1 306204036 345093285 /nfs/dbraw/zinc/09/32/85/345093285.db2.gz YNXKMPYGSKKHIN-UHFFFAOYSA-N 0 0 136.154 0.471 10 0 ACAERN CNC(=O)C1(CCF)CC1 306204313 345093318 /nfs/dbraw/zinc/09/33/18/345093318.db2.gz NJPNZVMOSGEGJK-UHFFFAOYSA-N 0 0 145.177 0.872 10 0 ACAERN Nc1cnc(N2CC=CC2)cn1 306204709 345093541 /nfs/dbraw/zinc/09/35/41/345093541.db2.gz QJGYRFJBUINVIP-UHFFFAOYSA-N 0 0 162.196 0.435 10 0 ACAERN Cc1ncc(C(=O)N[C@H]2C[C@H]2C)[nH]1 306204543 345093564 /nfs/dbraw/zinc/09/35/64/345093564.db2.gz DPXZDCCKLLPEPG-VDTYLAMSSA-N 0 0 179.223 0.856 10 0 ACAERN Cc1ncc(C(=O)N[C@@H]2C[C@@H]2C)[nH]1 306204536 345093578 /nfs/dbraw/zinc/09/35/78/345093578.db2.gz DPXZDCCKLLPEPG-CAHLUQPWSA-N 0 0 179.223 0.856 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@H](C)O 306204730 345093633 /nfs/dbraw/zinc/09/36/33/345093633.db2.gz QNZWNASWMQWUQG-LURJTMIESA-N 0 0 168.196 0.292 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@@H](C)O 306204731 345093712 /nfs/dbraw/zinc/09/37/12/345093712.db2.gz QNZWNASWMQWUQG-ZCFIWIBFSA-N 0 0 168.196 0.292 10 0 ACAERN Cc1cc(C(=O)N(C)C#N)n(C)n1 306204494 345093745 /nfs/dbraw/zinc/09/37/45/345093745.db2.gz DNHAYYSRZWBCLF-UHFFFAOYSA-N 0 0 178.195 0.282 10 0 ACAERN Cc1ncc(C(=O)N[C@H]2C[C@@H]2C)[nH]1 306204539 345093765 /nfs/dbraw/zinc/09/37/65/345093765.db2.gz DPXZDCCKLLPEPG-FSPLSTOPSA-N 0 0 179.223 0.856 10 0 ACAERN COC[C@@H](N)C(C)(F)F 306204616 345093797 /nfs/dbraw/zinc/09/37/97/345093797.db2.gz TYPOKMHXZPOPLY-SCSAIBSYSA-N 0 0 139.145 0.615 10 0 ACAERN Cc1ncc(C(=O)N[C@@H]2C[C@H]2C)[nH]1 306204541 345094014 /nfs/dbraw/zinc/09/40/14/345094014.db2.gz DPXZDCCKLLPEPG-IYSWYEEDSA-N 0 0 179.223 0.856 10 0 ACAERN CC(F)(F)Cc1nc(N)n[nH]1 306204860 345093969 /nfs/dbraw/zinc/09/39/69/345093969.db2.gz XDHYANYULJODTF-UHFFFAOYSA-N 0 0 162.143 0.585 10 0 ACAERN COC[C@H](N)C(C)(F)F 306204615 345094020 /nfs/dbraw/zinc/09/40/20/345094020.db2.gz TYPOKMHXZPOPLY-BYPYZUCNSA-N 0 0 139.145 0.615 10 0 ACAERN Nc1nc(CN2CCCCC2)no1 306205083 345094474 /nfs/dbraw/zinc/09/44/74/345094474.db2.gz REBBGFVDCROXNW-UHFFFAOYSA-N 0 0 182.227 0.638 10 0 ACAERN CCc1nc([C@H](N)C(N)=O)cs1 306205319 345094651 /nfs/dbraw/zinc/09/46/51/345094651.db2.gz OPMDSNLECGSUOB-LURJTMIESA-N 0 0 185.252 0.191 10 0 ACAERN CCc1nc([C@@H](N)C(N)=O)cs1 306205320 345094718 /nfs/dbraw/zinc/09/47/18/345094718.db2.gz OPMDSNLECGSUOB-ZCFIWIBFSA-N 0 0 185.252 0.191 10 0 ACAERN CNC(=O)Cc1c(C)ncnc1C 306206153 345094925 /nfs/dbraw/zinc/09/49/25/345094925.db2.gz PPJMEWDEIHAHNF-UHFFFAOYSA-N 0 0 179.223 0.382 10 0 ACAERN NC(=O)c1cc(N2CCC2)ccc1N 306205778 345094959 /nfs/dbraw/zinc/09/49/59/345094959.db2.gz OXTIUAYAIXEJJJ-UHFFFAOYSA-N 0 0 191.234 0.578 10 0 ACAERN NC(=O)N[C@H]1CCCC1(F)F 306205951 345095263 /nfs/dbraw/zinc/09/52/63/345095263.db2.gz YRTPNMNTMKYYPR-BYPYZUCNSA-N 0 0 164.155 0.843 10 0 ACAERN NC(=O)N[C@@H]1CCCC1(F)F 306205952 345095336 /nfs/dbraw/zinc/09/53/36/345095336.db2.gz YRTPNMNTMKYYPR-SCSAIBSYSA-N 0 0 164.155 0.843 10 0 ACAERN COc1cc(CNN)sn1 306206218 345095677 /nfs/dbraw/zinc/09/56/77/345095677.db2.gz UFYKDZICCKPFSN-UHFFFAOYSA-N 0 0 159.214 0.115 10 0 ACAERN Cc1cc(=O)cc(C(N)=S)[nH]1 306206498 345095700 /nfs/dbraw/zinc/09/57/00/345095700.db2.gz IDHIWTGHOKQEED-UHFFFAOYSA-N 0 0 168.221 0.730 10 0 ACAERN O=C(Nc1cc[nH]n1)C1=CCCO1 306206290 345095969 /nfs/dbraw/zinc/09/59/69/345095969.db2.gz BWSXXYLRQRJBBK-UHFFFAOYSA-N 0 0 179.179 0.652 10 0 ACAERN CCc1cc(NC(=O)[C@@H](C)O)no1 306207148 345096224 /nfs/dbraw/zinc/09/62/24/345096224.db2.gz QPPAGYSUUVKSRG-RXMQYKEDSA-N 0 0 184.195 0.556 10 0 ACAERN 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VEMVYLIOGBPSBK-QMMMGPOBSA-N 0 0 164.208 0.453 10 0 ACAERN C[C@@H](CC(F)F)N1CC(=O)NC1=O 306212256 345102091 /nfs/dbraw/zinc/10/20/91/345102091.db2.gz KLSMLDLLGORDLY-BYPYZUCNSA-N 0 0 192.165 0.582 10 0 ACAERN C[C@H](CC(F)F)N1CC(=O)NC1=O 306212257 345102095 /nfs/dbraw/zinc/10/20/95/345102095.db2.gz KLSMLDLLGORDLY-SCSAIBSYSA-N 0 0 192.165 0.582 10 0 ACAERN Cn1ncnc1C(=O)C(C)(F)F 306212160 345102167 /nfs/dbraw/zinc/10/21/67/345102167.db2.gz UHJLHTDBNFNSCC-UHFFFAOYSA-N 0 0 175.138 0.653 10 0 ACAERN CCNc1nc(N)nc([C@H](C)NC)n1 306212287 345102251 /nfs/dbraw/zinc/10/22/51/345102251.db2.gz RQCUGFLYWVWFBJ-YFKPBYRVSA-N 0 0 196.258 0.166 10 0 ACAERN C[C@H](CO)C[C@H]1COC(C)(C)[C@H]1O 306212368 345102429 /nfs/dbraw/zinc/10/24/29/345102429.db2.gz VLPKJAIVPJAGDQ-CIUDSAMLSA-N 0 0 188.267 0.791 10 0 ACAERN O=C1C[C@@H](O)CN1CCC(F)F 306212797 345102433 /nfs/dbraw/zinc/10/24/33/345102433.db2.gz KWKHCGLIZQECSM-RXMQYKEDSA-N 0 0 179.166 0.235 10 0 ACAERN C/C=C/CN1C(=O)N[C@H](C)C1=O 306212861 345102464 /nfs/dbraw/zinc/10/24/64/345102464.db2.gz SKWOPQQEEDDQJM-FCJGRKLLSA-N 0 0 168.196 0.503 10 0 ACAERN COC(=O)N1CC[C@](O)(C2CC2)C1 306212803 345102526 /nfs/dbraw/zinc/10/25/26/345102526.db2.gz WGAZRZQUIPHYSH-SECBINFHSA-N 0 0 185.223 0.600 10 0 ACAERN COC(=O)N1CC[C@@](O)(C2CC2)C1 306212805 345102544 /nfs/dbraw/zinc/10/25/44/345102544.db2.gz WGAZRZQUIPHYSH-VIFPVBQESA-N 0 0 185.223 0.600 10 0 ACAERN C[C@H](CO)C[C@H]1COC(C)(C)[C@@H]1O 306212370 345102667 /nfs/dbraw/zinc/10/26/67/345102667.db2.gz VLPKJAIVPJAGDQ-XHNCKOQMSA-N 0 0 188.267 0.791 10 0 ACAERN C[C@@H]1CC[N@@H+]1C/C=C/C(=O)[O-] 306212927 345102685 /nfs/dbraw/zinc/10/26/85/345102685.db2.gz SWZWFUKPQWBFEN-TYWZFMJISA-N 0 0 155.197 0.721 10 0 ACAERN CC(C)c1nccc(NCC(N)=O)n1 306212838 345102734 /nfs/dbraw/zinc/10/27/34/345102734.db2.gz KYQMYQMIIVSQSW-UHFFFAOYSA-N 0 0 194.238 0.497 10 0 ACAERN O=C1C[C@H](O)CN1CCC(F)F 306212804 345102752 /nfs/dbraw/zinc/10/27/52/345102752.db2.gz KWKHCGLIZQECSM-YFKPBYRVSA-N 0 0 179.166 0.235 10 0 ACAERN C[C@H](CO)C[C@@H]1COC(C)(C)[C@H]1O 306212371 345102755 /nfs/dbraw/zinc/10/27/55/345102755.db2.gz VLPKJAIVPJAGDQ-YIZRAAEISA-N 0 0 188.267 0.791 10 0 ACAERN CC1(NC(=O)c2cnc(N)nc2)CC1 306212757 345102774 /nfs/dbraw/zinc/10/27/74/345102774.db2.gz WCVDARZSRXBRGK-UHFFFAOYSA-N 0 0 192.222 0.341 10 0 ACAERN C[C@H]1CC[N@@H+]1C/C=C/C(=O)[O-] 306212926 345102776 /nfs/dbraw/zinc/10/27/76/345102776.db2.gz SWZWFUKPQWBFEN-AIYRYJHASA-N 0 0 155.197 0.721 10 0 ACAERN C[C@H](CO)C[C@@H]1COC(C)(C)[C@@H]1O 306212369 345102789 /nfs/dbraw/zinc/10/27/89/345102789.db2.gz VLPKJAIVPJAGDQ-DJLDLDEBSA-N 0 0 188.267 0.791 10 0 ACAERN C/C=C/CN1C(=O)N[C@@H](C)C1=O 306212863 345102844 /nfs/dbraw/zinc/10/28/44/345102844.db2.gz SKWOPQQEEDDQJM-YUDCMIJISA-N 0 0 168.196 0.503 10 0 ACAERN CNc1nnc(C2(C)CC2)n1C 306212981 345103108 /nfs/dbraw/zinc/10/31/08/345103108.db2.gz XWOOJRRDKOQARU-UHFFFAOYSA-N 0 0 166.228 0.908 10 0 ACAERN Cn1ncc(-c2ccoc2C=O)n1 306213296 345103400 /nfs/dbraw/zinc/10/34/00/345103400.db2.gz YWYYXAQRXHEGED-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN COC1(C)CN(c2cccnn2)C1 306213721 345103831 /nfs/dbraw/zinc/10/38/31/345103831.db2.gz XMIBGZOCPMPJFD-UHFFFAOYSA-N 0 0 179.223 0.702 10 0 ACAERN COC[C@](C)(O)c1ccsn1 306213746 345103910 /nfs/dbraw/zinc/10/39/10/345103910.db2.gz XOMSVPMAOZHSII-ZETCQYMHSA-N 0 0 173.237 0.997 10 0 ACAERN COC[C@@](C)(O)c1ccsn1 306213745 345104021 /nfs/dbraw/zinc/10/40/21/345104021.db2.gz XOMSVPMAOZHSII-SSDOTTSWSA-N 0 0 173.237 0.997 10 0 ACAERN CONC(=O)[C@H](C)C1CCOCC1 306214049 345104394 /nfs/dbraw/zinc/10/43/94/345104394.db2.gz XYSFZVWHMIPXFR-SSDOTTSWSA-N 0 0 187.239 0.727 10 0 ACAERN CN(C)C(=O)Nc1c[nH]ccc1=O 306214037 345104396 /nfs/dbraw/zinc/10/43/96/345104396.db2.gz XXVSSPJXBQZJGE-UHFFFAOYSA-N 0 0 181.195 0.881 10 0 ACAERN CONC(=O)NC1CCC(O)CC1 306214232 345104457 /nfs/dbraw/zinc/10/44/57/345104457.db2.gz MRWJMHONQHSQLA-UHFFFAOYSA-N 0 0 188.227 0.151 10 0 ACAERN CC(F)(F)CN1CC(CO)C1 306214117 345104481 /nfs/dbraw/zinc/10/44/81/345104481.db2.gz YGOJBLYQYPVAPV-UHFFFAOYSA-N 0 0 165.183 0.566 10 0 ACAERN CCc1nc([C@H](O)C(N)=O)cs1 306214095 345104507 /nfs/dbraw/zinc/10/45/07/345104507.db2.gz YEJKDLWJLULYKX-LURJTMIESA-N 0 0 186.236 0.224 10 0 ACAERN CONC(=O)[C@@H](C)C1CCOCC1 306214050 345104547 /nfs/dbraw/zinc/10/45/47/345104547.db2.gz XYSFZVWHMIPXFR-ZETCQYMHSA-N 0 0 187.239 0.727 10 0 ACAERN Cc1cn(CC(N)=S)ccc1=O 306214237 345104552 /nfs/dbraw/zinc/10/45/52/345104552.db2.gz MSMACNQOXZQOOV-UHFFFAOYSA-N 0 0 182.248 0.443 10 0 ACAERN CCNS(=O)(=O)[C@@H]1CCCOC1 306213916 345104576 /nfs/dbraw/zinc/10/45/76/345104576.db2.gz LXYPVXLOSYHRBW-SSDOTTSWSA-N 0 0 193.268 0.105 10 0 ACAERN CN(C#N)C(=O)CC(C)(F)F 306214014 345104638 /nfs/dbraw/zinc/10/46/38/345104638.db2.gz MOSWQFUQGGJJBB-UHFFFAOYSA-N 0 0 162.139 0.971 10 0 ACAERN CCNS(=O)(=O)[C@H]1CCCOC1 306213918 345104641 /nfs/dbraw/zinc/10/46/41/345104641.db2.gz LXYPVXLOSYHRBW-ZETCQYMHSA-N 0 0 193.268 0.105 10 0 ACAERN CCCC(=O)NN1CCCCC1=O 306214005 345104696 /nfs/dbraw/zinc/10/46/96/345104696.db2.gz MMXDCJSMGGRRNB-UHFFFAOYSA-N 0 0 184.239 0.830 10 0 ACAERN CCc1nc([C@@H](O)C(N)=O)cs1 306214096 345104835 /nfs/dbraw/zinc/10/48/35/345104835.db2.gz YEJKDLWJLULYKX-ZCFIWIBFSA-N 0 0 186.236 0.224 10 0 ACAERN Cn1ccs/c1=N\C(=O)C(C)(C)N 306214492 345104961 /nfs/dbraw/zinc/10/49/61/345104961.db2.gz XPJAIVXSFQEOEO-YFHOEESVSA-N 0 0 199.279 0.251 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1CCC[C@H]2C[C@H]21 306214636 345104970 /nfs/dbraw/zinc/10/49/70/345104970.db2.gz NGMNSLPJSKBECA-XAVMHZPKSA-N 0 0 183.251 0.672 10 0 ACAERN N[C@H](c1ccsn1)c1ncc[nH]1 306214388 345104977 /nfs/dbraw/zinc/10/49/77/345104977.db2.gz YQXWUPQKVJCGNO-ZCFIWIBFSA-N 0 0 180.236 0.914 10 0 ACAERN C[C@H]1OCCN[C@H]1C(=O)OC1CCC1 306214338 345104993 /nfs/dbraw/zinc/10/49/93/345104993.db2.gz YJBDDNQBWJAWLL-VXNVDRBHSA-N 0 0 199.250 0.459 10 0 ACAERN CC[C@@H]1NC(=O)N([C@@H]2C[C@H]2C)C1=O 306214488 345105013 /nfs/dbraw/zinc/10/50/13/345105013.db2.gz XOZWHFBCZMUAMQ-DSYKOEDSSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 306214635 345105026 /nfs/dbraw/zinc/10/50/26/345105026.db2.gz NGMNSLPJSKBECA-BZNPZCIMSA-N 0 0 183.251 0.672 10 0 ACAERN N[C@@H](c1ccsn1)c1ncc[nH]1 306214387 345105080 /nfs/dbraw/zinc/10/50/80/345105080.db2.gz YQXWUPQKVJCGNO-LURJTMIESA-N 0 0 180.236 0.914 10 0 ACAERN C[C@@H]1OCCN[C@H]1C(=O)OC1CCC1 306214337 345105155 /nfs/dbraw/zinc/10/51/55/345105155.db2.gz YJBDDNQBWJAWLL-IONNQARKSA-N 0 0 199.250 0.459 10 0 ACAERN C[C@H]1OCCN[C@@H]1C(=O)OC1CCC1 306214335 345105236 /nfs/dbraw/zinc/10/52/36/345105236.db2.gz YJBDDNQBWJAWLL-APPZFPTMSA-N 0 0 199.250 0.459 10 0 ACAERN CC[C@@H]1NC(=O)N([C@H]2C[C@@H]2C)C1=O 306214487 345105264 /nfs/dbraw/zinc/10/52/64/345105264.db2.gz XOZWHFBCZMUAMQ-ACZMJKKPSA-N 0 0 182.223 0.725 10 0 ACAERN CC[C@@H]1NC(=O)N([C@H]2C[C@H]2C)C1=O 306214490 345105297 /nfs/dbraw/zinc/10/52/97/345105297.db2.gz XOZWHFBCZMUAMQ-VQVTYTSYSA-N 0 0 182.223 0.725 10 0 ACAERN CC[C@@H]1NC(=O)N([C@@H]2C[C@@H]2C)C1=O 306214489 345105431 /nfs/dbraw/zinc/10/54/31/345105431.db2.gz XOZWHFBCZMUAMQ-LYFYHCNISA-N 0 0 182.223 0.725 10 0 ACAERN C[C@H]1CCCC[C@@]12NCC(=O)N2 306214962 345105666 /nfs/dbraw/zinc/10/56/66/345105666.db2.gz YEVVOMGVIZJOLU-CBAPKCEASA-N 0 0 168.240 0.612 10 0 ACAERN C[C@H]1C[C@H](O)CCN1C(=O)N(C)C 306215051 345105669 /nfs/dbraw/zinc/10/56/69/345105669.db2.gz HLSQJMKYLUNVBU-JGVFFNPUSA-N 0 0 186.255 0.513 10 0 ACAERN O=C1CCOC[C@H]1Cc1cnns1 306215028 345105699 /nfs/dbraw/zinc/10/56/99/345105699.db2.gz HJHJHYLZGVCGDD-ZCFIWIBFSA-N 0 0 198.247 0.686 10 0 ACAERN C[C@H]1CCCC[C@]12NCC(=O)N2 306214963 345105711 /nfs/dbraw/zinc/10/57/11/345105711.db2.gz YEVVOMGVIZJOLU-IONNQARKSA-N 0 0 168.240 0.612 10 0 ACAERN C[C@@H]1CCCC[C@@]12NCC(=O)N2 306214961 345105714 /nfs/dbraw/zinc/10/57/14/345105714.db2.gz YEVVOMGVIZJOLU-APPZFPTMSA-N 0 0 168.240 0.612 10 0 ACAERN C[C@@H]1CCCC[C@]12NCC(=O)N2 306214964 345105716 /nfs/dbraw/zinc/10/57/16/345105716.db2.gz YEVVOMGVIZJOLU-VXNVDRBHSA-N 0 0 168.240 0.612 10 0 ACAERN C[C@H]1C[C@@H](O)CCN1C(=O)N(C)C 306215053 345105725 /nfs/dbraw/zinc/10/57/25/345105725.db2.gz HLSQJMKYLUNVBU-YUMQZZPRSA-N 0 0 186.255 0.513 10 0 ACAERN Cn1cc([C@H](N)c2cncs2)nn1 306214968 345105758 /nfs/dbraw/zinc/10/57/58/345105758.db2.gz YEZKKNOWWVFOQB-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN O=C1CCOC[C@@H]1Cc1cnns1 306215027 345105773 /nfs/dbraw/zinc/10/57/73/345105773.db2.gz HJHJHYLZGVCGDD-LURJTMIESA-N 0 0 198.247 0.686 10 0 ACAERN CNC(=O)N1CC([C@H]2CCOC2)C1 306214887 345105776 /nfs/dbraw/zinc/10/57/76/345105776.db2.gz HIMWVYDSNNQWSK-ZETCQYMHSA-N 0 0 184.239 0.294 10 0 ACAERN CNC(=O)N1CC([C@@H]2CCOC2)C1 306214884 345105848 /nfs/dbraw/zinc/10/58/48/345105848.db2.gz HIMWVYDSNNQWSK-SSDOTTSWSA-N 0 0 184.239 0.294 10 0 ACAERN CNC(=O)Cn1nc(C)c(C)c1C 306214917 345105853 /nfs/dbraw/zinc/10/58/53/345105853.db2.gz YAYAFTDOIJTUGC-UHFFFAOYSA-N 0 0 181.239 0.554 10 0 ACAERN Cc1ncccc1-n1ncc(N)n1 306214952 345105873 /nfs/dbraw/zinc/10/58/73/345105873.db2.gz YEGSRZVCFCRBFU-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN C[C@@H]1C[C@@H](O)CCN1C(=O)N(C)C 306215052 345105887 /nfs/dbraw/zinc/10/58/87/345105887.db2.gz HLSQJMKYLUNVBU-SFYZADRCSA-N 0 0 186.255 0.513 10 0 ACAERN Cn1cc([C@@H](N)c2cncs2)nn1 306214966 345105911 /nfs/dbraw/zinc/10/59/11/345105911.db2.gz YEZKKNOWWVFOQB-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN CN(c1cccnn1)[C@@H]1CCOC1 306214761 345105922 /nfs/dbraw/zinc/10/59/22/345105922.db2.gz ZWONRIRVGOEVJT-MRVPVSSYSA-N 0 0 179.223 0.702 10 0 ACAERN CN(c1cccnn1)[C@H]1CCOC1 306214762 345105944 /nfs/dbraw/zinc/10/59/44/345105944.db2.gz ZWONRIRVGOEVJT-QMMMGPOBSA-N 0 0 179.223 0.702 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1C(=O)N(C)C 306215050 345105968 /nfs/dbraw/zinc/10/59/68/345105968.db2.gz HLSQJMKYLUNVBU-HTQZYQBOSA-N 0 0 186.255 0.513 10 0 ACAERN Cc1ccc(CNN)nc1C 306215231 345106260 /nfs/dbraw/zinc/10/62/60/345106260.db2.gz ILBCWUFDMVNAJD-UHFFFAOYSA-N 0 0 151.213 0.662 10 0 ACAERN CON(C)CN1CCSC1=S 306215491 345106267 /nfs/dbraw/zinc/10/62/67/345106267.db2.gz 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ACAERN C[C@@H](O)C(=O)N[C@H]1CC[C@H](F)C1 306223807 345116451 /nfs/dbraw/zinc/11/64/51/345116451.db2.gz ZBEVKUCKCOPZNW-VQVTYTSYSA-N 0 0 175.203 0.374 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1CC[C@@H](F)C1 306223806 345116462 /nfs/dbraw/zinc/11/64/62/345116462.db2.gz ZBEVKUCKCOPZNW-QYNIQEEDSA-N 0 0 175.203 0.374 10 0 ACAERN C[C@@]1(C(=O)OC2CC2)CNC(=O)C1 306223592 345116490 /nfs/dbraw/zinc/11/64/90/345116490.db2.gz SBUBXXJSUXQPRX-VIFPVBQESA-N 0 0 183.207 0.218 10 0 ACAERN C[C@]1(C(=O)OC2CC2)CNC(=O)C1 306223591 345116500 /nfs/dbraw/zinc/11/65/00/345116500.db2.gz SBUBXXJSUXQPRX-SECBINFHSA-N 0 0 183.207 0.218 10 0 ACAERN CC(C)c1nnc(-c2cn[nH]n2)o1 306224144 345116908 /nfs/dbraw/zinc/11/69/08/345116908.db2.gz SYONBSYBBZEDPG-UHFFFAOYSA-N 0 0 179.183 0.978 10 0 ACAERN CC(C)ON1CCC(=O)C1 306224013 345116926 /nfs/dbraw/zinc/11/69/26/345116926.db2.gz CWJRUCIJNWMLBO-UHFFFAOYSA-N 0 0 143.186 0.601 10 0 ACAERN C[C@@H]1C[C@H]1CNc1ncnc(N)n1 306224358 345116983 /nfs/dbraw/zinc/11/69/83/345116983.db2.gz DFBODDNQZWLIBA-RITPCOANSA-N 0 0 179.227 0.522 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1ncnc(N)n1 306224357 345117030 /nfs/dbraw/zinc/11/70/30/345117030.db2.gz DFBODDNQZWLIBA-PHDIDXHHSA-N 0 0 179.227 0.522 10 0 ACAERN O=C(OC1CCCC1)N1CC(O)C1 306224366 345117052 /nfs/dbraw/zinc/11/70/52/345117052.db2.gz DGPQIQNHJDHVQF-UHFFFAOYSA-N 0 0 185.223 0.742 10 0 ACAERN C[C@H]1OCCC[C@H]1C(=O)NCCF 306224037 345117067 /nfs/dbraw/zinc/11/70/67/345117067.db2.gz DBRNRZDCJLWYBA-HTQZYQBOSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@H]1C[C@H]1CNc1ncnc(N)n1 306224360 345117163 /nfs/dbraw/zinc/11/71/63/345117163.db2.gz DFBODDNQZWLIBA-WDSKDSINSA-N 0 0 179.227 0.522 10 0 ACAERN C[C@H]1C[C@@H]1CNc1ncnc(N)n1 306224355 345117147 /nfs/dbraw/zinc/11/71/47/345117147.db2.gz DFBODDNQZWLIBA-NTSWFWBYSA-N 0 0 179.227 0.522 10 0 ACAERN CSC1(c2nc(C)n(N)c2N)CC1 306224364 345117148 /nfs/dbraw/zinc/11/71/48/345117148.db2.gz DFUZNTYINHEKTC-UHFFFAOYSA-N 0 0 198.295 0.840 10 0 ACAERN CON(C)c1ccnc(C)n1 306224702 345117743 /nfs/dbraw/zinc/11/77/43/345117743.db2.gz DWWYNBPRWNGODR-UHFFFAOYSA-N 0 0 153.185 0.783 10 0 ACAERN O=C1CCCN(Cc2cn[nH]c2)C1 306224710 345117781 /nfs/dbraw/zinc/11/77/81/345117781.db2.gz DXADTTOVDDKMDI-UHFFFAOYSA-N 0 0 179.223 0.575 10 0 ACAERN CC[C@@H](Nc1ncns1)C(N)=O 306225201 345118166 /nfs/dbraw/zinc/11/81/66/345118166.db2.gz USCWWOPQNIRPSX-SCSAIBSYSA-N 0 0 186.240 0.214 10 0 ACAERN Cn1cnc([C@H](N)c2ncc[nH]2)c1 306225063 345118168 /nfs/dbraw/zinc/11/81/68/345118168.db2.gz DWWZKWMRCSLYJL-ZETCQYMHSA-N 0 0 177.211 0.191 10 0 ACAERN CCON[C@H]1COCC1(C)C 306224975 345118188 /nfs/dbraw/zinc/11/81/88/345118188.db2.gz LHCQENMIFCWZOW-ZETCQYMHSA-N 0 0 159.229 0.953 10 0 ACAERN CCNc1cc(C(N)=S)nc(C)n1 306225045 345118190 /nfs/dbraw/zinc/11/81/90/345118190.db2.gz LMBWCFXYFZQPLR-UHFFFAOYSA-N 0 0 196.279 0.851 10 0 ACAERN CC[C@H](Nc1ncns1)C(N)=O 306225197 345118230 /nfs/dbraw/zinc/11/82/30/345118230.db2.gz USCWWOPQNIRPSX-BYPYZUCNSA-N 0 0 186.240 0.214 10 0 ACAERN CC(C)=CCONC(N)=O 306225101 345118239 /nfs/dbraw/zinc/11/82/39/345118239.db2.gz ABYFANYXMAYOGO-UHFFFAOYSA-N 0 0 144.174 0.553 10 0 ACAERN Cn1cnc([C@@H](N)c2ncc[nH]2)c1 306225060 345118262 /nfs/dbraw/zinc/11/82/62/345118262.db2.gz DWWZKWMRCSLYJL-SSDOTTSWSA-N 0 0 177.211 0.191 10 0 ACAERN CCON[C@@H]1COCC1(C)C 306224973 345118277 /nfs/dbraw/zinc/11/82/77/345118277.db2.gz LHCQENMIFCWZOW-SSDOTTSWSA-N 0 0 159.229 0.953 10 0 ACAERN CCC1(C2N=NC(=S)N2N)CC1 306225254 345118849 /nfs/dbraw/zinc/11/88/49/345118849.db2.gz FBPKLXYIVNODBZ-UHFFFAOYSA-N 0 0 184.268 0.722 10 0 ACAERN Nc1ccc(C(=O)NCCF)nc1 306226392 345119514 /nfs/dbraw/zinc/11/95/14/345119514.db2.gz GGTLESXNPFVQDP-UHFFFAOYSA-N 0 0 183.186 0.363 10 0 ACAERN O=C(Nc1cn[nH]c1)C1=CCCO1 306225947 345119555 /nfs/dbraw/zinc/11/95/55/345119555.db2.gz FSDXGARQNOVTNC-UHFFFAOYSA-N 0 0 179.179 0.652 10 0 ACAERN Cc1cccnc1N1C[C@H](O)CO1 306225895 345119593 /nfs/dbraw/zinc/11/95/93/345119593.db2.gz FJKULFCAONDTSR-QMMMGPOBSA-N 0 0 180.207 0.503 10 0 ACAERN CC1(C)CNC(=O)CN1CCCF 306226416 345119633 /nfs/dbraw/zinc/11/96/33/345119633.db2.gz GBDYSFICNCAGCM-UHFFFAOYSA-N 0 0 188.246 0.556 10 0 ACAERN CCc1[nH]ccc1C(=O)NC 306226190 345119639 /nfs/dbraw/zinc/11/96/39/345119639.db2.gz GFXVACJDCYCZLD-UHFFFAOYSA-N 0 0 152.197 0.937 10 0 ACAERN Cc1cccnc1N1C[C@@H](O)CO1 306225894 345119673 /nfs/dbraw/zinc/11/96/73/345119673.db2.gz FJKULFCAONDTSR-MRVPVSSYSA-N 0 0 180.207 0.503 10 0 ACAERN CNC(=O)N1CCO[C@@H](C2CC2)C1 306226035 345119725 /nfs/dbraw/zinc/11/97/25/345119725.db2.gz VKZUFAGCHMONLW-MRVPVSSYSA-N 0 0 184.239 0.437 10 0 ACAERN Cn1nncc1N[C@@H]1CCC[C@H]1O 306227338 345120453 /nfs/dbraw/zinc/12/04/53/345120453.db2.gz HGANXZPJAXTWLO-RNFRBKRXSA-N 0 0 182.227 0.140 10 0 ACAERN O=C(N[C@H]1CC[C@@H](O)C1)C1CC1 306227315 345120488 /nfs/dbraw/zinc/12/04/88/345120488.db2.gz HEEJKEJIYFEQIL-JGVFFNPUSA-N 0 0 169.224 0.426 10 0 ACAERN C[C@H](CC(N)=O)Nc1ccc(F)nc1 306227181 345120491 /nfs/dbraw/zinc/12/04/91/345120491.db2.gz WISLJOISCDGKQU-ZCFIWIBFSA-N 0 0 197.213 0.897 10 0 ACAERN Cn1nncc1N[C@H]1CCC[C@@H]1O 306227336 345120516 /nfs/dbraw/zinc/12/05/16/345120516.db2.gz HGANXZPJAXTWLO-BQBZGAKWSA-N 0 0 182.227 0.140 10 0 ACAERN CNCc1noc(-c2cnsn2)n1 306227413 345120608 /nfs/dbraw/zinc/12/06/08/345120608.db2.gz WNTUKXWPAXSVCT-UHFFFAOYSA-N 0 0 197.223 0.308 10 0 ACAERN Cn1nncc1N[C@@H]1CCC[C@@H]1O 306227341 345120673 /nfs/dbraw/zinc/12/06/73/345120673.db2.gz HGANXZPJAXTWLO-RQJHMYQMSA-N 0 0 182.227 0.140 10 0 ACAERN CN(C)C(=O)N1CC(C)(F)C1 306227471 345120744 /nfs/dbraw/zinc/12/07/44/345120744.db2.gz WTECJHMRVWVDSP-UHFFFAOYSA-N 0 0 160.192 0.712 10 0 ACAERN CNC(=S)N1Cc2c[nH]nc2C1 306228363 345121210 /nfs/dbraw/zinc/12/12/10/345121210.db2.gz FDANIGUNPRTNIR-UHFFFAOYSA-N 0 0 182.252 0.230 10 0 ACAERN COC(=O)N[C@@H]1CCC[C@@]1(C)CO 306227952 345121212 /nfs/dbraw/zinc/12/12/12/345121212.db2.gz XAXDAGOPDMPWCX-APPZFPTMSA-N 0 0 187.239 0.894 10 0 ACAERN COC(=O)N[C@H]1CCC[C@]1(C)CO 306227955 345121219 /nfs/dbraw/zinc/12/12/19/345121219.db2.gz XAXDAGOPDMPWCX-IONNQARKSA-N 0 0 187.239 0.894 10 0 ACAERN COC(=O)N[C@@H]1CCC[C@]1(C)CO 306227956 345121232 /nfs/dbraw/zinc/12/12/32/345121232.db2.gz XAXDAGOPDMPWCX-VXNVDRBHSA-N 0 0 187.239 0.894 10 0 ACAERN COC(=O)N[C@H]1CCC[C@@]1(C)CO 306227954 345121438 /nfs/dbraw/zinc/12/14/38/345121438.db2.gz XAXDAGOPDMPWCX-CBAPKCEASA-N 0 0 187.239 0.894 10 0 ACAERN CNc1ccnc(C(N)=S)n1 306228719 345121817 /nfs/dbraw/zinc/12/18/17/345121817.db2.gz XUNXZNOCLZFTBE-UHFFFAOYSA-N 0 0 168.225 0.153 10 0 ACAERN CC[C@H](CO)Nc1nnco1 306228752 345121914 /nfs/dbraw/zinc/12/19/14/345121914.db2.gz ILZXDXRBPFVWFK-RXMQYKEDSA-N 0 0 157.173 0.252 10 0 ACAERN CC[C@@H](CO)Nc1nnco1 306228753 345121969 /nfs/dbraw/zinc/12/19/69/345121969.db2.gz ILZXDXRBPFVWFK-YFKPBYRVSA-N 0 0 157.173 0.252 10 0 ACAERN NN[C@@H](C1=COCC1)C1CC1 306228586 345122111 /nfs/dbraw/zinc/12/21/11/345122111.db2.gz IETONJROWJOETF-MRVPVSSYSA-N 0 0 154.213 0.533 10 0 ACAERN NN[C@H](C1=COCC1)C1CC1 306228587 345122126 /nfs/dbraw/zinc/12/21/26/345122126.db2.gz IETONJROWJOETF-QMMMGPOBSA-N 0 0 154.213 0.533 10 0 ACAERN CC[N@H+](C)C1(C(=O)[O-])CCC1 306228699 345122135 /nfs/dbraw/zinc/12/21/35/345122135.db2.gz XSHNEVWUJSYSHJ-UHFFFAOYSA-N 0 0 157.213 0.945 10 0 ACAERN CONC(=O)c1cncnc1C 306229125 345122453 /nfs/dbraw/zinc/12/24/53/345122453.db2.gz HXABTXJYEZNQBN-UHFFFAOYSA-N 0 0 167.168 0.076 10 0 ACAERN CC1(C)CC[C@H]1N1CNCC1=O 306229181 345122558 /nfs/dbraw/zinc/12/25/58/345122558.db2.gz JAGAYQBDMYNSLX-SSDOTTSWSA-N 0 0 168.240 0.564 10 0 ACAERN CC1(C)CC[C@@H]1N1CNCC1=O 306229183 345122581 /nfs/dbraw/zinc/12/25/81/345122581.db2.gz JAGAYQBDMYNSLX-ZETCQYMHSA-N 0 0 168.240 0.564 10 0 ACAERN C[C@@H]1CCOCCN1C(=O)N(C)C 306229582 345122974 /nfs/dbraw/zinc/12/29/74/345122974.db2.gz YPVCVHCBKRBPJA-MRVPVSSYSA-N 0 0 186.255 0.779 10 0 ACAERN C[C@H]1CCOCCN1C(=O)N(C)C 306229583 345123047 /nfs/dbraw/zinc/12/30/47/345123047.db2.gz YPVCVHCBKRBPJA-QMMMGPOBSA-N 0 0 186.255 0.779 10 0 ACAERN NC(=O)c1ccc(NC2CC2)cc1N 306229730 345123078 /nfs/dbraw/zinc/12/30/78/345123078.db2.gz ISVUXBHQSFBFAV-UHFFFAOYSA-N 0 0 191.234 0.942 10 0 ACAERN N[C@H]([C@@H](O)C1CC1)C(F)(F)F 306229986 345123112 /nfs/dbraw/zinc/12/31/12/345123112.db2.gz KOLOKNNYFJQZDG-CRCLSJGQSA-N 0 0 169.146 0.647 10 0 ACAERN N[C@@H]([C@H](O)C1CC1)C(F)(F)F 306229987 345123130 /nfs/dbraw/zinc/12/31/30/345123130.db2.gz KOLOKNNYFJQZDG-UHNVWZDZSA-N 0 0 169.146 0.647 10 0 ACAERN Cc1nnc(N2CC[C@@H](CO)C2)o1 306229764 345123147 /nfs/dbraw/zinc/12/31/47/345123147.db2.gz JLBVDBWHQUSMAJ-SSDOTTSWSA-N 0 0 183.211 0.197 10 0 ACAERN Cc1cccnc1C1=NCCN1 306229682 345123167 /nfs/dbraw/zinc/12/31/67/345123167.db2.gz IMFQZLXLSKXNEH-UHFFFAOYSA-N 0 0 161.208 0.740 10 0 ACAERN Cn1ncc([C@@H](N)c2ccoc2)n1 306230508 345123541 /nfs/dbraw/zinc/12/35/41/345123541.db2.gz AKPORVLRTOHPFH-QMMMGPOBSA-N 0 0 178.195 0.456 10 0 ACAERN O=C(NC1CC1)N[C@@H]1CCC[C@@H]1O 306230294 345123660 /nfs/dbraw/zinc/12/36/60/345123660.db2.gz JKOYVESXAGJQHD-SFYZADRCSA-N 0 0 184.239 0.361 10 0 ACAERN Cn1ncc([C@H](N)c2ccoc2)n1 306230507 345123675 /nfs/dbraw/zinc/12/36/75/345123675.db2.gz AKPORVLRTOHPFH-MRVPVSSYSA-N 0 0 178.195 0.456 10 0 ACAERN O=C(NC1CC1)N[C@@H]1CCC[C@H]1O 306230287 345123685 /nfs/dbraw/zinc/12/36/85/345123685.db2.gz JKOYVESXAGJQHD-HTQZYQBOSA-N 0 0 184.239 0.361 10 0 ACAERN O=C1NCCCN1CCF 306230080 345123739 /nfs/dbraw/zinc/12/37/39/345123739.db2.gz HIPBASKDEVIBLW-UHFFFAOYSA-N 0 0 146.165 0.371 10 0 ACAERN CC(=O)N[C@H]1COCC1(C)C 306230442 345123778 /nfs/dbraw/zinc/12/37/78/345123778.db2.gz HTGIJTURGBCFEP-ZETCQYMHSA-N 0 0 157.213 0.548 10 0 ACAERN CC(=O)N[C@@H]1COCC1(C)C 306230441 345123789 /nfs/dbraw/zinc/12/37/89/345123789.db2.gz HTGIJTURGBCFEP-SSDOTTSWSA-N 0 0 157.213 0.548 10 0 ACAERN O=C(NC1CC1)N[C@H]1CCC[C@H]1O 306230292 345123845 /nfs/dbraw/zinc/12/38/45/345123845.db2.gz JKOYVESXAGJQHD-JGVFFNPUSA-N 0 0 184.239 0.361 10 0 ACAERN COc1n[nH]c(NCc2cc[nH]c2)n1 306230567 345123903 /nfs/dbraw/zinc/12/39/03/345123903.db2.gz ZRWUWEYJFWPNKJ-UHFFFAOYSA-N 0 0 193.210 0.754 10 0 ACAERN Cc1ccnc(N[C@H]2C[C@@H]2CO)n1 306231048 345123946 /nfs/dbraw/zinc/12/39/46/345123946.db2.gz BSCRTMALQSBOEI-SFYZADRCSA-N 0 0 179.223 0.578 10 0 ACAERN O=C1CCCN(Cc2ncc[nH]2)C1 306230833 345124099 /nfs/dbraw/zinc/12/40/99/345124099.db2.gz BJYIEIBNTKDETB-UHFFFAOYSA-N 0 0 179.223 0.575 10 0 ACAERN Cc1noc(C(=O)NC(C)(C)C)n1 306230922 345124130 /nfs/dbraw/zinc/12/41/30/345124130.db2.gz BPNYXHNNPJBZBK-UHFFFAOYSA-N 0 0 183.211 0.906 10 0 ACAERN Cc1ccnc(N[C@@H]2C[C@H]2CO)n1 306231039 345124210 /nfs/dbraw/zinc/12/42/10/345124210.db2.gz BSCRTMALQSBOEI-JGVFFNPUSA-N 0 0 179.223 0.578 10 0 ACAERN CC(=O)N[C@@H]1CCc2cncn2C1 306230941 345124271 /nfs/dbraw/zinc/12/42/71/345124271.db2.gz BAQWQOGOXDEHGO-MRVPVSSYSA-N 0 0 179.223 0.334 10 0 ACAERN CC(=O)N[C@H]1CCc2cncn2C1 306230946 345124356 /nfs/dbraw/zinc/12/43/56/345124356.db2.gz BAQWQOGOXDEHGO-QMMMGPOBSA-N 0 0 179.223 0.334 10 0 ACAERN CSc1cnc(NC[C@H](C)O)nc1 306231334 345124520 /nfs/dbraw/zinc/12/45/20/345124520.db2.gz DPPMELYQZCHMED-LURJTMIESA-N 0 0 199.279 0.991 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@H]21 306231353 345124525 /nfs/dbraw/zinc/12/45/25/345124525.db2.gz CCYPPPRFHHONNZ-OAHBRNHXSA-N 0 0 181.235 0.403 10 0 ACAERN O=C(CC(F)(F)F)Nc1cn[nH]n1 306231141 345124544 /nfs/dbraw/zinc/12/45/44/345124544.db2.gz JOMFICWNWYKKFH-UHFFFAOYSA-N 0 0 194.116 0.696 10 0 ACAERN C[C@H]1CC/C1=C1\CC(=O)NC1=O 306231116 345124660 /nfs/dbraw/zinc/12/46/60/345124660.db2.gz JNVFXOYFLMREJQ-KIYVOPAJSA-N 0 0 165.192 0.759 10 0 ACAERN Cn1ncnc1C(=O)C(C)(C)F 306231234 345124684 /nfs/dbraw/zinc/12/46/84/345124684.db2.gz JUOONSXGVIKEKT-UHFFFAOYSA-N 0 0 171.175 0.746 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@H]21 306231330 345124709 /nfs/dbraw/zinc/12/47/09/345124709.db2.gz CCYPPPRFHHONNZ-HXLXBVJFSA-N 0 0 181.235 0.403 10 0 ACAERN Cc1ccnc(N[C@H]2C[C@H]2CO)n1 306231058 345124729 /nfs/dbraw/zinc/12/47/29/345124729.db2.gz BSCRTMALQSBOEI-YUMQZZPRSA-N 0 0 179.223 0.578 10 0 ACAERN C/C=C(/C)C(=O)N[C@H]1CC[C@@H](O)C1 306231336 345124767 /nfs/dbraw/zinc/12/47/67/345124767.db2.gz BTGVNMNUNBADOC-LBGXYMLMSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@H]21 306231340 345124779 /nfs/dbraw/zinc/12/47/79/345124779.db2.gz CCYPPPRFHHONNZ-KVEIKIFDSA-N 0 0 181.235 0.403 10 0 ACAERN COC1CN(C2=NC(=O)CS2)C1 306231239 345124794 /nfs/dbraw/zinc/12/47/94/345124794.db2.gz JUZQMYTYOSHKKP-UHFFFAOYSA-N 0 0 186.236 0.684 10 0 ACAERN Nc1cc(Cl)nc(N2CC(O)C2)c1 306231079 345124827 /nfs/dbraw/zinc/12/48/27/345124827.db2.gz BEVXAAFDBIRZQU-UHFFFAOYSA-N 0 0 199.641 0.498 10 0 ACAERN CCC(C)(CC)N1C(=O)CNCC1=O 306231138 345124832 /nfs/dbraw/zinc/12/48/32/345124832.db2.gz JOBZLIMCMPISSB-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@H]21 306231322 345124868 /nfs/dbraw/zinc/12/48/68/345124868.db2.gz CCYPPPRFHHONNZ-DMAGGPPCSA-N 0 0 181.235 0.403 10 0 ACAERN C[C@@H]1CC/C1=C1\CC(=O)NC1=O 306231120 345124883 /nfs/dbraw/zinc/12/48/83/345124883.db2.gz JNVFXOYFLMREJQ-MPLXJBJVSA-N 0 0 165.192 0.759 10 0 ACAERN CNC(=O)[C@@H]1CC12CCOCC2 306231472 345125364 /nfs/dbraw/zinc/12/53/64/345125364.db2.gz ADNJOFVZRYPYOM-ZETCQYMHSA-N 0 0 169.224 0.549 10 0 ACAERN Cc1nnc(CNc2ncns2)[nH]1 306231960 345125275 /nfs/dbraw/zinc/12/52/75/345125275.db2.gz JZRFYMJAKBJRQF-UHFFFAOYSA-N 0 0 196.239 0.577 10 0 ACAERN CNC(=O)[C@H]1CC12CCOCC2 306231446 345125287 /nfs/dbraw/zinc/12/52/87/345125287.db2.gz ADNJOFVZRYPYOM-SSDOTTSWSA-N 0 0 169.224 0.549 10 0 ACAERN COCC1(N2CCC(=O)C2=O)CCC1 306231665 345125306 /nfs/dbraw/zinc/12/53/06/345125306.db2.gz BYLZBLBHOWOLLX-UHFFFAOYSA-N 0 0 197.234 0.357 10 0 ACAERN CCNC(=O)C1=CCCO1 306231503 345125357 /nfs/dbraw/zinc/12/53/57/345125357.db2.gz BZAUUHWCLCGFTB-UHFFFAOYSA-N 0 0 141.170 0.427 10 0 ACAERN C[NH+](C)[C@@]1(C(=O)[O-])CCOC1(C)C 306232406 345125790 /nfs/dbraw/zinc/12/57/90/345125790.db2.gz MGVIGSNNSSXYQO-SECBINFHSA-N 0 0 187.239 0.570 10 0 ACAERN C[NH+](C)[C@]1(C(=O)[O-])CCOC1(C)C 306232433 345126031 /nfs/dbraw/zinc/12/60/31/345126031.db2.gz MGVIGSNNSSXYQO-VIFPVBQESA-N 0 0 187.239 0.570 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])[C@H]1C[C@@H]1C 306233305 345126435 /nfs/dbraw/zinc/12/64/35/345126435.db2.gz IQUXFJKGTRKSMS-HAFWLYHUSA-N 0 0 157.213 0.705 10 0 ACAERN CC1(C)OCc2cc(N)nnc21 306232927 345126450 /nfs/dbraw/zinc/12/64/50/345126450.db2.gz MMSOBJMVAJWQKU-UHFFFAOYSA-N 0 0 165.196 0.824 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])[C@@H]1C[C@H]1C 306233306 345126451 /nfs/dbraw/zinc/12/64/51/345126451.db2.gz IQUXFJKGTRKSMS-JKMUOGBPSA-N 0 0 157.213 0.705 10 0 ACAERN O=C1NCCCN1C[C@@H](O)C1CCC1 306232832 345126461 /nfs/dbraw/zinc/12/64/61/345126461.db2.gz CQAWGGZRSMKSKG-SECBINFHSA-N 0 0 198.266 0.563 10 0 ACAERN CSC1(/C=C2/CC(=O)NC2=O)CC1 306233022 345126501 /nfs/dbraw/zinc/12/65/01/345126501.db2.gz KSTOOIQOLSEAKH-WAYWQWQTSA-N 0 0 197.259 0.855 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])[C@H]1C[C@H]1C 306233304 345126505 /nfs/dbraw/zinc/12/65/05/345126505.db2.gz IQUXFJKGTRKSMS-CHKWXVPMSA-N 0 0 157.213 0.705 10 0 ACAERN C[NH2+][C@](C)(C(=O)[O-])[C@@H]1C[C@@H]1C 306233303 345126537 /nfs/dbraw/zinc/12/65/37/345126537.db2.gz IQUXFJKGTRKSMS-BBVRLYRLSA-N 0 0 157.213 0.705 10 0 ACAERN O=C1NCCCN1C[C@H](O)C1CCC1 306232834 345126549 /nfs/dbraw/zinc/12/65/49/345126549.db2.gz CQAWGGZRSMKSKG-VIFPVBQESA-N 0 0 198.266 0.563 10 0 ACAERN CN(c1cccnn1)C1CC(O)C1 306232849 345126579 /nfs/dbraw/zinc/12/65/79/345126579.db2.gz APINDSPLSFBKOF-UHFFFAOYSA-N 0 0 179.223 0.436 10 0 ACAERN O=c1cc[nH]c(=O)n1CC(F)(F)F 306233021 345126601 /nfs/dbraw/zinc/12/66/01/345126601.db2.gz KSPNPARQMYEVKR-UHFFFAOYSA-N 0 0 194.112 0.511 10 0 ACAERN CC(C)C1CC(NC(=O)CO)C1 306233831 345126954 /nfs/dbraw/zinc/12/69/54/345126954.db2.gz FOLROUVABFXLDR-UHFFFAOYSA-N 0 0 171.240 0.530 10 0 ACAERN Cn1cc([C@@H](N)c2ccco2)nn1 306233709 345127011 /nfs/dbraw/zinc/12/70/11/345127011.db2.gz CYMSXVMVMJNVCW-MRVPVSSYSA-N 0 0 178.195 0.456 10 0 ACAERN Cn1cc([C@H](N)c2ccco2)nn1 306233711 345127074 /nfs/dbraw/zinc/12/70/74/345127074.db2.gz CYMSXVMVMJNVCW-QMMMGPOBSA-N 0 0 178.195 0.456 10 0 ACAERN CCC(=O)NC[C@H]1CCOCO1 306234102 345127445 /nfs/dbraw/zinc/12/74/45/345127445.db2.gz LLDWCJCBFOIOQJ-SSDOTTSWSA-N 0 0 173.212 0.276 10 0 ACAERN C[C@@]1(C2CCCC2)NCC(=O)NC1=O 306234697 345127500 /nfs/dbraw/zinc/12/75/00/345127500.db2.gz GLCNMJAUQCNPHV-JTQLQIEISA-N 0 0 196.250 0.181 10 0 ACAERN C[C@]1(C2CCCC2)NCC(=O)NC1=O 306234698 345127622 /nfs/dbraw/zinc/12/76/22/345127622.db2.gz GLCNMJAUQCNPHV-SNVBAGLBSA-N 0 0 196.250 0.181 10 0 ACAERN CCC(=O)NC[C@@H]1CCOCO1 306234104 345127624 /nfs/dbraw/zinc/12/76/24/345127624.db2.gz LLDWCJCBFOIOQJ-ZETCQYMHSA-N 0 0 173.212 0.276 10 0 ACAERN Cc1nonc1NC(=O)NC1CC1 306234701 345127626 /nfs/dbraw/zinc/12/76/26/345127626.db2.gz GMIFTKAUDXYKLR-UHFFFAOYSA-N 0 0 182.183 0.662 10 0 ACAERN O=C(NCCF)c1ccno1 306234413 345127742 /nfs/dbraw/zinc/12/77/42/345127742.db2.gz DFGSIXOGLHJASF-UHFFFAOYSA-N 0 0 158.132 0.374 10 0 ACAERN C[C@H]1CCCC[C@@]12NCC(=O)N2C 306235160 345127954 /nfs/dbraw/zinc/12/79/54/345127954.db2.gz DKEUHQWYGLXTQS-WPRPVWTQSA-N 0 0 182.267 0.954 10 0 ACAERN CC1(C)CC[C@H]1N1CC[C@H]([NH3+])C1=O 306235283 345128000 /nfs/dbraw/zinc/12/80/00/345128000.db2.gz FVNVQVBFGYPNBW-JGVFFNPUSA-N 0 0 182.267 0.735 10 0 ACAERN C[C@H]1CCCC[C@]12NCC(=O)N2C 306235159 345128018 /nfs/dbraw/zinc/12/80/18/345128018.db2.gz DKEUHQWYGLXTQS-WCBMZHEXSA-N 0 0 182.267 0.954 10 0 ACAERN COC1CN([C@H](C)C(C)=O)C1 306235322 345128057 /nfs/dbraw/zinc/12/80/57/345128057.db2.gz GFJAEOFKFCLBME-ZCFIWIBFSA-N 0 0 157.213 0.295 10 0 ACAERN CC1(C)CC[C@H]1N1CC[C@@H]([NH3+])C1=O 306235282 345128134 /nfs/dbraw/zinc/12/81/34/345128134.db2.gz FVNVQVBFGYPNBW-HTQZYQBOSA-N 0 0 182.267 0.735 10 0 ACAERN COC1CN([C@@H](C)C(C)=O)C1 306235321 345128161 /nfs/dbraw/zinc/12/81/61/345128161.db2.gz GFJAEOFKFCLBME-LURJTMIESA-N 0 0 157.213 0.295 10 0 ACAERN C[C@@H]1CCCC[C@@]12NCC(=O)N2C 306235158 345128167 /nfs/dbraw/zinc/12/81/67/345128167.db2.gz DKEUHQWYGLXTQS-SCZZXKLOSA-N 0 0 182.267 0.954 10 0 ACAERN CC1(C)CC[C@@H]1N1CC[C@@H]([NH3+])C1=O 306235284 345128212 /nfs/dbraw/zinc/12/82/12/345128212.db2.gz FVNVQVBFGYPNBW-SFYZADRCSA-N 0 0 182.267 0.735 10 0 ACAERN c1n[nH]nc1-c1nnc(C2CC2)o1 306235107 345128238 /nfs/dbraw/zinc/12/82/38/345128238.db2.gz NEJINOLXGMMLOM-UHFFFAOYSA-N 0 0 177.167 0.732 10 0 ACAERN Nc1n[nH]cc1C(=O)c1ccsn1 306235022 345128263 /nfs/dbraw/zinc/12/82/63/345128263.db2.gz MUJSBBBRHHOGAL-UHFFFAOYSA-N 0 0 194.219 0.679 10 0 ACAERN C[C@@H]1CCCC[C@]12NCC(=O)N2C 306235157 345128279 /nfs/dbraw/zinc/12/82/79/345128279.db2.gz DKEUHQWYGLXTQS-PSASIEDQSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@@H]1Cn2cccc2C(=O)N1 306235148 345128308 /nfs/dbraw/zinc/12/83/08/345128308.db2.gz DJIREYQEXMRQFZ-ZCFIWIBFSA-N 0 0 150.181 0.620 10 0 ACAERN CCN1C(=O)CN[C@@H]1c1ccccn1 306235638 345128555 /nfs/dbraw/zinc/12/85/55/345128555.db2.gz GVJPIXSKHNLNDG-JTQLQIEISA-N 0 0 191.234 0.532 10 0 ACAERN OCc1cnc(O[C@H]2CCOC2)nc1 306235641 345128636 /nfs/dbraw/zinc/12/86/36/345128636.db2.gz GVNZBKMLEVVANY-QMMMGPOBSA-N 0 0 196.206 0.137 10 0 ACAERN CCN1C(=O)CN[C@H]1c1ccccn1 306235639 345128826 /nfs/dbraw/zinc/12/88/26/345128826.db2.gz GVJPIXSKHNLNDG-SNVBAGLBSA-N 0 0 191.234 0.532 10 0 ACAERN NN[C@@H]1CCC[C@@H]2C[C@@H]21 306235403 345128828 /nfs/dbraw/zinc/12/88/28/345128828.db2.gz KAFCXGCDSDESMZ-DSYKOEDSSA-N 0 0 126.203 0.638 10 0 ACAERN O=C(OC1COC1)c1ccnnc1 306235833 345128865 /nfs/dbraw/zinc/12/88/65/345128865.db2.gz OQONHDMXCOFBDZ-UHFFFAOYSA-N 0 0 180.163 0.032 10 0 ACAERN Cn1nncc1CNc1cc[nH]n1 306236639 345129308 /nfs/dbraw/zinc/12/93/08/345129308.db2.gz FBRQJDKHDGDTBV-UHFFFAOYSA-N 0 0 178.199 0.150 10 0 ACAERN C[NH2+]C1(C(=O)[N-]OC)CCCC1 306236268 345129415 /nfs/dbraw/zinc/12/94/15/345129415.db2.gz HAUFTDMPIFYOLE-UHFFFAOYSA-N 0 0 172.228 0.196 10 0 ACAERN CC1CC(NC(=O)[C@H]2CCO2)C1 306237267 345129786 /nfs/dbraw/zinc/12/97/86/345129786.db2.gz FVSRMBBIFKDQEU-KAVNDROISA-N 0 0 169.224 0.690 10 0 ACAERN CC1(C)OCC[C@]12CNC(=O)C2 306236802 345129835 /nfs/dbraw/zinc/12/98/35/345129835.db2.gz PIGXLGPCTIPWEY-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN CC1(C)OCC[C@@]12CNC(=O)C2 306236801 345129862 /nfs/dbraw/zinc/12/98/62/345129862.db2.gz PIGXLGPCTIPWEY-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN O[C@@H]1CC[C@H]1Nc1ncns1 306237177 345129933 /nfs/dbraw/zinc/12/99/33/345129933.db2.gz FQSFAGHYVJOTOK-RFZPGFLSSA-N 0 0 171.225 0.473 10 0 ACAERN C[C@H](O)CNc1ccn(C)c(=O)c1 306237175 345130004 /nfs/dbraw/zinc/13/00/04/345130004.db2.gz HRBJNAAGPXNDSA-ZETCQYMHSA-N 0 0 182.223 0.178 10 0 ACAERN CC(=O)Nc1ccc(C(N)=O)o1 306237382 345130246 /nfs/dbraw/zinc/13/02/46/345130246.db2.gz HYGUPZUTDOOWAU-UHFFFAOYSA-N 0 0 168.152 0.337 10 0 ACAERN CC(C)C[C@@]1(C)NC(=O)[C@@H](C)N1 306237413 345130250 /nfs/dbraw/zinc/13/02/50/345130250.db2.gz HYOVNKXKCVJXRA-VXNVDRBHSA-N 0 0 170.256 0.857 10 0 ACAERN C[C@H]1OCC[C@@H]1NC(=O)NCCF 306237540 345130288 /nfs/dbraw/zinc/13/02/88/345130288.db2.gz QAIHUISSYMLLDN-RQJHMYQMSA-N 0 0 190.218 0.433 10 0 ACAERN CC(C)C[C@@]1(C)NC(=O)[C@H](C)N1 306237405 345130514 /nfs/dbraw/zinc/13/05/14/345130514.db2.gz HYOVNKXKCVJXRA-IONNQARKSA-N 0 0 170.256 0.857 10 0 ACAERN CC(C)C[C@]1(C)NC(=O)[C@@H](C)N1 306237390 345130539 /nfs/dbraw/zinc/13/05/39/345130539.db2.gz HYOVNKXKCVJXRA-APPZFPTMSA-N 0 0 170.256 0.857 10 0 ACAERN CC(C)C[C@]1(C)NC(=O)[C@H](C)N1 306237398 345130604 /nfs/dbraw/zinc/13/06/04/345130604.db2.gz HYOVNKXKCVJXRA-CBAPKCEASA-N 0 0 170.256 0.857 10 0 ACAERN CC(F)(F)Cc1nc(CN)no1 306237404 345130609 /nfs/dbraw/zinc/13/06/09/345130609.db2.gz PATZQQNNJLDPDY-UHFFFAOYSA-N 0 0 177.154 0.726 10 0 ACAERN O=C(N[C@H]1CCC[C@H]1O)C1CCC1 306237951 345130774 /nfs/dbraw/zinc/13/07/74/345130774.db2.gz PEDWOOMALFNLHV-DTWKUNHWSA-N 0 0 183.251 0.816 10 0 ACAERN CC1CC(NC(=O)[C@@H]2CCO2)C1 306237805 345130786 /nfs/dbraw/zinc/13/07/86/345130786.db2.gz FVSRMBBIFKDQEU-RRQHEKLDSA-N 0 0 169.224 0.690 10 0 ACAERN CC1(C)C[NH+]([C@](C)(CO)C(=O)[O-])C1 306238280 345130827 /nfs/dbraw/zinc/13/08/27/345130827.db2.gz IKMCWKGVSUDCMX-SECBINFHSA-N 0 0 187.239 0.164 10 0 ACAERN CC[C@@H](NC=O)C1CC1 306237961 345130849 /nfs/dbraw/zinc/13/08/49/345130849.db2.gz PELMOSHACZIBPA-SSDOTTSWSA-N 0 0 127.187 0.921 10 0 ACAERN CC[C@H](NC=O)C1CC1 306237962 345130854 /nfs/dbraw/zinc/13/08/54/345130854.db2.gz PELMOSHACZIBPA-ZETCQYMHSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@H]1CC[C@@H]1Nc1nccn(C)c1=O 306238038 345130859 /nfs/dbraw/zinc/13/08/59/345130859.db2.gz PMMDEWVNPXSZBS-YUMQZZPRSA-N 0 0 193.250 0.991 10 0 ACAERN C[C@H](O)C(=O)c1cscn1 306237724 345130867 /nfs/dbraw/zinc/13/08/67/345130867.db2.gz ONSKGCNWYADZLE-BYPYZUCNSA-N 0 0 157.194 0.707 10 0 ACAERN CC1(C)C[NH+]([C@@](C)(CO)C(=O)[O-])C1 306238281 345130911 /nfs/dbraw/zinc/13/09/11/345130911.db2.gz IKMCWKGVSUDCMX-VIFPVBQESA-N 0 0 187.239 0.164 10 0 ACAERN O=C(N[C@@H]1CCC[C@@H]1O)C1CCC1 306237950 345130957 /nfs/dbraw/zinc/13/09/57/345130957.db2.gz PEDWOOMALFNLHV-BDAKNGLRSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H](O)C(=O)c1cscn1 306237725 345131017 /nfs/dbraw/zinc/13/10/17/345131017.db2.gz ONSKGCNWYADZLE-SCSAIBSYSA-N 0 0 157.194 0.707 10 0 ACAERN C[C@H]1CC[C@H]1Nc1nccn(C)c1=O 306238035 345131113 /nfs/dbraw/zinc/13/11/13/345131113.db2.gz PMMDEWVNPXSZBS-JGVFFNPUSA-N 0 0 193.250 0.991 10 0 ACAERN O=C1NCC[C@H]1NCc1ccccn1 306238453 345131350 /nfs/dbraw/zinc/13/13/50/345131350.db2.gz MFRYDYXEEQUXJO-SECBINFHSA-N 0 0 191.234 0.060 10 0 ACAERN Cc1ccc(CNC(N)=O)nc1C 306238623 345131360 /nfs/dbraw/zinc/13/13/60/345131360.db2.gz GKEOALREAWFCSZ-UHFFFAOYSA-N 0 0 179.223 0.867 10 0 ACAERN C[C@@H](CF)N[C@@H]1CCOC1=O 306238695 345131418 /nfs/dbraw/zinc/13/14/18/345131418.db2.gz PNKPSQJTVGEMDG-NTSWFWBYSA-N 0 0 161.176 0.250 10 0 ACAERN C[C@@H](CF)N[C@H]1CCOC1=O 306238696 345131428 /nfs/dbraw/zinc/13/14/28/345131428.db2.gz PNKPSQJTVGEMDG-WDSKDSINSA-N 0 0 161.176 0.250 10 0 ACAERN CCc1nc(CC(=O)NC)cs1 306238664 345131637 /nfs/dbraw/zinc/13/16/37/345131637.db2.gz GNGAGUOOXAPOPT-UHFFFAOYSA-N 0 0 184.264 0.994 10 0 ACAERN CNc1ncc(C(=O)NC2CC2)cn1 306238853 345131735 /nfs/dbraw/zinc/13/17/35/345131735.db2.gz PSXAZSRLTZQGFZ-UHFFFAOYSA-N 0 0 192.222 0.411 10 0 ACAERN O=C1NCC[C@@H]1NCc1ccccn1 306238456 345131784 /nfs/dbraw/zinc/13/17/84/345131784.db2.gz MFRYDYXEEQUXJO-VIFPVBQESA-N 0 0 191.234 0.060 10 0 ACAERN CCNC(=O)N1C[C@@H](O)CC[C@@H]1C 306239170 345132115 /nfs/dbraw/zinc/13/21/15/345132115.db2.gz PZMUOTXRFBHXMI-YUMQZZPRSA-N 0 0 186.255 0.561 10 0 ACAERN C[S@@](=O)N[C@@H]1CCC[C@@H]1CO 306239343 345132184 /nfs/dbraw/zinc/13/21/84/345132184.db2.gz NSVYXVRIGPZRBM-OPVBNTEQSA-N 0 0 177.269 0.031 10 0 ACAERN C[S@](=O)N[C@@H]1CCC[C@@H]1CO 306239342 345132203 /nfs/dbraw/zinc/13/22/03/345132203.db2.gz NSVYXVRIGPZRBM-AMXGMDGSSA-N 0 0 177.269 0.031 10 0 ACAERN CC(C)Nc1ncc(CO)cn1 306239327 345132226 /nfs/dbraw/zinc/13/22/26/345132226.db2.gz NRFOGSDZCXGTBW-UHFFFAOYSA-N 0 0 167.212 0.789 10 0 ACAERN CCC(=O)Nc1nccnn1 306239596 345132241 /nfs/dbraw/zinc/13/22/41/345132241.db2.gz RUXAOCWRRPQYLR-UHFFFAOYSA-N 0 0 152.157 0.220 10 0 ACAERN Cn1nccc1CNc1cnsn1 306239722 345132627 /nfs/dbraw/zinc/13/26/27/345132627.db2.gz JVVVPVFXJYHPPQ-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN CC1(C)COC[C@@H]1N1C[C@H](O)CC1=O 306240806 345133031 /nfs/dbraw/zinc/13/30/31/345133031.db2.gz RBKMPGUKUGCJJA-SFYZADRCSA-N 0 0 199.250 0.005 10 0 ACAERN CC1(C)COC[C@@H]1N1C[C@@H](O)CC1=O 306240807 345133047 /nfs/dbraw/zinc/13/30/47/345133047.db2.gz RBKMPGUKUGCJJA-YUMQZZPRSA-N 0 0 199.250 0.005 10 0 ACAERN CNC(=O)Nc1noc(C2CC2)n1 306240563 345133145 /nfs/dbraw/zinc/13/31/45/345133145.db2.gz KKMSJGNZKLMWTF-UHFFFAOYSA-N 0 0 182.183 0.698 10 0 ACAERN CC1(C)COC[C@H]1N1C[C@H](O)CC1=O 306240804 345133180 /nfs/dbraw/zinc/13/31/80/345133180.db2.gz RBKMPGUKUGCJJA-HTQZYQBOSA-N 0 0 199.250 0.005 10 0 ACAERN CC1(C)COC[C@H]1N1C[C@@H](O)CC1=O 306240805 345133182 /nfs/dbraw/zinc/13/31/82/345133182.db2.gz RBKMPGUKUGCJJA-JGVFFNPUSA-N 0 0 199.250 0.005 10 0 ACAERN CC(F)(F)C(=O)N1CC[C@@H](O)C1 306240665 345133299 /nfs/dbraw/zinc/13/32/99/345133299.db2.gz UGNGPUWDRUWXRH-RXMQYKEDSA-N 0 0 179.166 0.235 10 0 ACAERN CCC(=O)N[C@@H]1COCC1(C)C 306241385 345133590 /nfs/dbraw/zinc/13/35/90/345133590.db2.gz HXJDITGASABHFP-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)NC[C@H]1C[C@H]2CC[C@@H]1O2 306241564 345133722 /nfs/dbraw/zinc/13/37/22/345133722.db2.gz RPFBXGHQPLPVAQ-PRJMDXOYSA-N 0 0 184.239 0.483 10 0 ACAERN COC(=O)CN1C[C@H](O)CC[C@H]1C 306241334 345133770 /nfs/dbraw/zinc/13/37/70/345133770.db2.gz HVQYSRXPKPGZDL-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CCOC(=O)[C@@]1(N)COCC1(C)C 306241481 345133779 /nfs/dbraw/zinc/13/37/79/345133779.db2.gz RHMJBFRWIREYDS-VIFPVBQESA-N 0 0 187.239 0.303 10 0 ACAERN CCC(=O)N[C@H]1COCC1(C)C 306241388 345133836 /nfs/dbraw/zinc/13/38/36/345133836.db2.gz HXJDITGASABHFP-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN CNc1nc(Cn2cncn2)cs1 306241468 345133840 /nfs/dbraw/zinc/13/38/40/345133840.db2.gz VDJMUZXSVRDFRR-UHFFFAOYSA-N 0 0 195.251 0.825 10 0 ACAERN CCOC(=O)[C@]1(N)COCC1(C)C 306241480 345133845 /nfs/dbraw/zinc/13/38/45/345133845.db2.gz RHMJBFRWIREYDS-SECBINFHSA-N 0 0 187.239 0.303 10 0 ACAERN CNC(=O)[C@@H]1CCCO[C@@H]1C 306241996 345134302 /nfs/dbraw/zinc/13/43/02/345134302.db2.gz IHUMRRMMJPXKRQ-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN Cn1cnnc1NCC1(F)CC1 306242174 345134337 /nfs/dbraw/zinc/13/43/37/345134337.db2.gz VTUSSKQXVMNXJR-UHFFFAOYSA-N 0 0 170.191 0.729 10 0 ACAERN Cc1ncsc1NC(=O)[C@H]1CC[NH2+]1 306242592 345134846 /nfs/dbraw/zinc/13/48/46/345134846.db2.gz SWVANZDAEBFJNU-ZCFIWIBFSA-N 0 0 197.263 0.752 10 0 ACAERN [NH3+]C[C@@]1(c2ccncn2)CCC[C@H]1O 306242801 345134907 /nfs/dbraw/zinc/13/49/07/345134907.db2.gz SURTZMFNWXNVQZ-NXEZZACHSA-N 0 0 193.250 0.218 10 0 ACAERN [NH3+]C[C@]1(c2ccncn2)CCC[C@@H]1O 306242802 345134922 /nfs/dbraw/zinc/13/49/22/345134922.db2.gz SURTZMFNWXNVQZ-UWVGGRQHSA-N 0 0 193.250 0.218 10 0 ACAERN CC[NH2+][C@]1(C(=O)[O-])CCOC1(C)C 306242759 345134985 /nfs/dbraw/zinc/13/49/85/345134985.db2.gz SQRJLYXZMVAVKQ-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN NC1N=NC(=S)N1CCF 306242373 345135011 /nfs/dbraw/zinc/13/50/11/345135011.db2.gz ANIUXZZHNVWPLT-UHFFFAOYSA-N 0 0 162.193 0.119 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCOC1(C)C 306242757 345135081 /nfs/dbraw/zinc/13/50/81/345135081.db2.gz SQRJLYXZMVAVKQ-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN [NH3+]C[C@@]1(c2ccncn2)CCC[C@@H]1O 306242804 345135104 /nfs/dbraw/zinc/13/51/04/345135104.db2.gz SURTZMFNWXNVQZ-VHSXEESVSA-N 0 0 193.250 0.218 10 0 ACAERN CNC(=O)c1oc(CO)cc1C 306243200 345135323 /nfs/dbraw/zinc/13/53/23/345135323.db2.gz WUDZPQUCZGLIPX-UHFFFAOYSA-N 0 0 169.180 0.440 10 0 ACAERN CC[C@H]1C[C@H]1N1C(=O)CN(C)C1=O 306243547 345135451 /nfs/dbraw/zinc/13/54/51/345135451.db2.gz SXBAPXLZPYWLGG-NKWVEPMBSA-N 0 0 182.223 0.679 10 0 ACAERN CC[C@H]1C[C@@H]1N1C(=O)CN(C)C1=O 306243545 345135495 /nfs/dbraw/zinc/13/54/95/345135495.db2.gz SXBAPXLZPYWLGG-BQBZGAKWSA-N 0 0 182.223 0.679 10 0 ACAERN CC[C@@H]1C[C@@H]1N1C(=O)CN(C)C1=O 306243565 345135586 /nfs/dbraw/zinc/13/55/86/345135586.db2.gz SXBAPXLZPYWLGG-RQJHMYQMSA-N 0 0 182.223 0.679 10 0 ACAERN CC(=O)N(C)Cc1cc[nH]n1 306243430 345135598 /nfs/dbraw/zinc/13/55/98/345135598.db2.gz UMOLXFAPLAVPEH-UHFFFAOYSA-N 0 0 153.185 0.388 10 0 ACAERN NC(=O)N1CCOc2ccncc21 306243905 345135818 /nfs/dbraw/zinc/13/58/18/345135818.db2.gz MUJXZNJGEDKTDC-UHFFFAOYSA-N 0 0 179.179 0.359 10 0 ACAERN C[C@@H](O)c1nc2c(N)ncnc2s1 306244160 345135872 /nfs/dbraw/zinc/13/58/72/345135872.db2.gz PIUNCJINZDYVIK-GSVOUGTGSA-N 0 0 196.235 0.722 10 0 ACAERN C[C@H](O)c1nc2c(N)ncnc2s1 306244162 345135912 /nfs/dbraw/zinc/13/59/12/345135912.db2.gz PIUNCJINZDYVIK-VKHMYHEASA-N 0 0 196.235 0.722 10 0 ACAERN O[C@@H]1CON(Cc2ccoc2)C1 306244232 345136128 /nfs/dbraw/zinc/13/61/28/345136128.db2.gz XDPHORKKMRUHFT-QMMMGPOBSA-N 0 0 169.180 0.388 10 0 ACAERN COc1n[nH]c(NC(=O)C2(C)CC2)n1 306244836 345136370 /nfs/dbraw/zinc/13/63/70/345136370.db2.gz UNZXAEHHWOYJGP-UHFFFAOYSA-N 0 0 196.210 0.552 10 0 ACAERN CC1(C)COC[C@H]1NCc1ncon1 306245018 345136501 /nfs/dbraw/zinc/13/65/01/345136501.db2.gz URIFQTZBDAUBOB-SSDOTTSWSA-N 0 0 197.238 0.584 10 0 ACAERN C[NH2+]C1(C(=O)[N-]C#N)CCCCC1 306244858 345136693 /nfs/dbraw/zinc/13/66/93/345136693.db2.gz QDCVJFDZHHYKKJ-UHFFFAOYSA-N 0 0 181.239 0.506 10 0 ACAERN CC1(C)COC[C@@H]1NCc1ncon1 306245019 345136778 /nfs/dbraw/zinc/13/67/78/345136778.db2.gz URIFQTZBDAUBOB-ZETCQYMHSA-N 0 0 197.238 0.584 10 0 ACAERN CC[NH2+]CC(=O)Nc1nccc(C)n1 306245293 345137178 /nfs/dbraw/zinc/13/71/78/345137178.db2.gz NHTVIDDYKVEWHC-UHFFFAOYSA-N 0 0 194.238 0.333 10 0 ACAERN CC(C)C1(O)COCCOC1 306245531 345137482 /nfs/dbraw/zinc/13/74/82/345137482.db2.gz QREJRTSWCHMUOG-UHFFFAOYSA-N 0 0 160.213 0.420 10 0 ACAERN CCOc1cccc(NC(N)=O)n1 306245980 345137504 /nfs/dbraw/zinc/13/75/04/345137504.db2.gz AOMKICUPABWVJR-UHFFFAOYSA-N 0 0 181.195 0.971 10 0 ACAERN Cn1ncnc1[C@H](O)C(F)(F)F 306245876 345137527 /nfs/dbraw/zinc/13/75/27/345137527.db2.gz ZTQCMCWLRRNCBT-VKHMYHEASA-N 0 0 181.117 0.411 10 0 ACAERN CC[C@@]1(C(C)C)NCC(=O)N1 306245851 345137612 /nfs/dbraw/zinc/13/76/12/345137612.db2.gz ZNZICPJQTLTKLL-MRVPVSSYSA-N 0 0 156.229 0.468 10 0 ACAERN CC[C@]1(C(C)C)NCC(=O)N1 306245852 345137655 /nfs/dbraw/zinc/13/76/55/345137655.db2.gz ZNZICPJQTLTKLL-QMMMGPOBSA-N 0 0 156.229 0.468 10 0 ACAERN Cc1nc(N)c(Cl)cc1C(N)=O 306246265 345138153 /nfs/dbraw/zinc/13/81/53/345138153.db2.gz ODJQGRMRFGNVSW-UHFFFAOYSA-N 0 0 185.614 0.725 10 0 ACAERN NC(=O)CCSCCCF 306246581 345138184 /nfs/dbraw/zinc/13/81/84/345138184.db2.gz BGUXKEKOOIFOLD-UHFFFAOYSA-N 0 0 165.233 0.955 10 0 ACAERN Cc1cnc(C)c([C@@]2([NH3+])CCOC2)n1 306246338 345138225 /nfs/dbraw/zinc/13/82/25/345138225.db2.gz RDHNAURNJGMLGC-SNVBAGLBSA-N 0 0 193.250 0.668 10 0 ACAERN CC(C)(O)CCNc1ncnc(N)n1 306246272 345138293 /nfs/dbraw/zinc/13/82/93/345138293.db2.gz OEQAYCQHSAZGBI-UHFFFAOYSA-N 0 0 197.242 0.027 10 0 ACAERN Cc1cnc(C)c([C@]2([NH3+])CCOC2)n1 306246337 345138326 /nfs/dbraw/zinc/13/83/26/345138326.db2.gz RDHNAURNJGMLGC-JTQLQIEISA-N 0 0 193.250 0.668 10 0 ACAERN Cn1ncnc1-c1ccoc1C=O 306247169 345138655 /nfs/dbraw/zinc/13/86/55/345138655.db2.gz BMJJUBQREPVFGS-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN COC[C@@](C)(O)c1cscn1 306247188 345138745 /nfs/dbraw/zinc/13/87/45/345138745.db2.gz VZLTYKSYUGLZRD-SSDOTTSWSA-N 0 0 173.237 0.997 10 0 ACAERN COC[C@](C)(O)c1cscn1 306247201 345138787 /nfs/dbraw/zinc/13/87/87/345138787.db2.gz VZLTYKSYUGLZRD-ZETCQYMHSA-N 0 0 173.237 0.997 10 0 ACAERN CC1(C(=O)N2CCNC(=O)CC2)CC1 306247161 345138980 /nfs/dbraw/zinc/13/89/80/345138980.db2.gz VZAIGMGBZFJFPU-UHFFFAOYSA-N 0 0 196.250 0.135 10 0 ACAERN O=C(NC1CC1)N1CC2(CCO2)C1 306247787 345139091 /nfs/dbraw/zinc/13/90/91/345139091.db2.gz WNASLDKBBSDCHB-UHFFFAOYSA-N 0 0 182.223 0.333 10 0 ACAERN CNc1ccc(N(C)C)cc1C(N)=O 306247580 345139151 /nfs/dbraw/zinc/13/91/51/345139151.db2.gz PLTZFIWWKZRXER-UHFFFAOYSA-N 0 0 193.250 0.893 10 0 ACAERN CCCC(=O)NC1CN(C)C1 306247501 345139216 /nfs/dbraw/zinc/13/92/16/345139216.db2.gz XQODSKBCJBEHML-UHFFFAOYSA-N 0 0 156.229 0.217 10 0 ACAERN CCc1c[nH]nc1NC(=O)[C@@H](C)O 306247585 345139269 /nfs/dbraw/zinc/13/92/69/345139269.db2.gz PMIRALWOQCKLPC-RXMQYKEDSA-N 0 0 183.211 0.291 10 0 ACAERN C[S@](=O)Nc1cccc(CCO)c1 306247752 345139323 /nfs/dbraw/zinc/13/93/23/345139323.db2.gz WHQWCOYKKYXGFY-ZDUSSCGKSA-N 0 0 199.275 0.927 10 0 ACAERN C[S@@](=O)Nc1cccc(CCO)c1 306247751 345139425 /nfs/dbraw/zinc/13/94/25/345139425.db2.gz WHQWCOYKKYXGFY-CYBMUJFWSA-N 0 0 199.275 0.927 10 0 ACAERN C[C@H]([C@@H]1CC(=O)NC1=O)[C@H]1C[C@H]1C 306248027 345139633 /nfs/dbraw/zinc/13/96/33/345139633.db2.gz GHJYOZJRLSTFJY-KVPKETBZSA-N 0 0 181.235 0.941 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1cncc(Cl)n1 306248146 345139636 /nfs/dbraw/zinc/13/96/36/345139636.db2.gz GPXLTLSQVNHNDE-NTSWFWBYSA-N 0 0 199.641 0.923 10 0 ACAERN CNC(=O)N[C@H]1C[C@@H](OC)C1 306247979 345139644 /nfs/dbraw/zinc/13/96/44/345139644.db2.gz YCQFZPBPNZQKDU-OLQVQODUSA-N 0 0 158.201 0.093 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1nnc[nH]1 306247841 345139678 /nfs/dbraw/zinc/13/96/78/345139678.db2.gz 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/nfs/dbraw/zinc/14/00/16/345140016.db2.gz SZARDFCADKJVAO-WDSKDSINSA-N 0 0 180.211 0.333 10 0 ACAERN C[C@@H]1CC[C@@H]1NN 306248129 345139995 /nfs/dbraw/zinc/13/99/95/345139995.db2.gz GONPDKFGOMNXQZ-UHNVWZDZSA-N 0 0 100.165 0.248 10 0 ACAERN C[C@H]1CC[C@H]1NN 306248125 345140009 /nfs/dbraw/zinc/14/00/09/345140009.db2.gz GONPDKFGOMNXQZ-CRCLSJGQSA-N 0 0 100.165 0.248 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C)[C@H]1CC(=O)NC1=O 306248029 345140024 /nfs/dbraw/zinc/14/00/24/345140024.db2.gz GHJYOZJRLSTFJY-OOJXKGFFSA-N 0 0 181.235 0.941 10 0 ACAERN C[C@@H]1CC[C@@H]1n1c([O-])cc(=O)[nH]c1=O 306248511 345140199 /nfs/dbraw/zinc/14/01/99/345140199.db2.gz UZYPKYYWOCGPBY-RITPCOANSA-N 0 0 196.206 0.253 10 0 ACAERN C[C@@H]1CC[C@H]1n1c([O-])cc(=O)[nH]c1=O 306248510 345140210 /nfs/dbraw/zinc/14/02/10/345140210.db2.gz UZYPKYYWOCGPBY-PHDIDXHHSA-N 0 0 196.206 0.253 10 0 ACAERN CC[C@]1(C)NC(=O)N(COC)C1=O 306248590 345140344 /nfs/dbraw/zinc/14/03/44/345140344.db2.gz XILYSJNACOEZBG-QMMMGPOBSA-N 0 0 186.211 0.311 10 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/nfs/dbraw/zinc/14/08/10/345140810.db2.gz QPWMBYMTSDAGHP-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cncnc1 306248780 345140873 /nfs/dbraw/zinc/14/08/73/345140873.db2.gz ZDGOWHIEQJQQQS-XPUUQOCRSA-N 0 0 177.207 0.615 10 0 ACAERN CC[C@@H]1C[C@H](C(=O)NC)CC(=O)N1 306249478 345141403 /nfs/dbraw/zinc/14/14/03/345141403.db2.gz XYZRULIJKXMKAH-NKWVEPMBSA-N 0 0 184.239 0.037 10 0 ACAERN CC[C@H]1C[C@@H](C(=O)NC)CC(=O)N1 306249486 345141500 /nfs/dbraw/zinc/14/15/00/345141500.db2.gz XYZRULIJKXMKAH-RQJHMYQMSA-N 0 0 184.239 0.037 10 0 ACAERN CC[C@H]1C[C@H](C(=O)NC)CC(=O)N1 306249472 345141685 /nfs/dbraw/zinc/14/16/85/345141685.db2.gz XYZRULIJKXMKAH-BQBZGAKWSA-N 0 0 184.239 0.037 10 0 ACAERN CC[C@@H]1C[C@@H](C(=O)NC)CC(=O)N1 306249482 345141703 /nfs/dbraw/zinc/14/17/03/345141703.db2.gz XYZRULIJKXMKAH-RNFRBKRXSA-N 0 0 184.239 0.037 10 0 ACAERN CC(C)C(=O)CN1CCCN(C)C1=O 306250233 345141773 /nfs/dbraw/zinc/14/17/73/345141773.db2.gz YOMRMKSFEHRWML-UHFFFAOYSA-N 0 0 198.266 0.969 10 0 ACAERN CCN1C(=O)CN[C@]1(C)c1cc[nH]n1 306250182 345141824 /nfs/dbraw/zinc/14/18/24/345141824.db2.gz YHUVEZAVDPOCBU-VIFPVBQESA-N 0 0 194.238 0.034 10 0 ACAERN Cc1cc(CNc2nnco2)[nH]n1 306250340 345142025 /nfs/dbraw/zinc/14/20/25/345142025.db2.gz RMXFOLQQTYRRMJ-UHFFFAOYSA-N 0 0 179.183 0.713 10 0 ACAERN CC(C)[C@H](C1CC1)N1CCNCC1=O 306250156 345142133 /nfs/dbraw/zinc/14/21/33/345142133.db2.gz PEMIFLSHAYFDLT-LLVKDONJSA-N 0 0 196.294 0.853 10 0 ACAERN C[C@H]1N[C@H](c2ccn(C)c2)NC1=O 306250908 345142403 /nfs/dbraw/zinc/14/24/03/345142403.db2.gz QAHCPSYWWNJHEP-SVRRBLITSA-N 0 0 179.223 0.132 10 0 ACAERN C[C@@H](CO)Nc1ccn(C)c(=O)c1 306251015 345142410 /nfs/dbraw/zinc/14/24/10/345142410.db2.gz YZXMWDHOEOHTGP-ZETCQYMHSA-N 0 0 182.223 0.178 10 0 ACAERN C[C@@H]1N[C@H](c2ccn(C)c2)NC1=O 306250909 345142477 /nfs/dbraw/zinc/14/24/77/345142477.db2.gz QAHCPSYWWNJHEP-XPUUQOCRSA-N 0 0 179.223 0.132 10 0 ACAERN C[C@H](CO)Nc1ccn(C)c(=O)c1 306251014 345142503 /nfs/dbraw/zinc/14/25/03/345142503.db2.gz 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345143137 /nfs/dbraw/zinc/14/31/37/345143137.db2.gz QNMWDYIBRZZVCJ-RXMQYKEDSA-N 0 0 191.177 0.832 10 0 ACAERN C[C@@H](CC(F)F)N1CCC(=O)C1=O 306251432 345143178 /nfs/dbraw/zinc/14/31/78/345143178.db2.gz QNMWDYIBRZZVCJ-YFKPBYRVSA-N 0 0 191.177 0.832 10 0 ACAERN CN1CCCN(CC(=O)C2CC2)C1=O 306251346 345143200 /nfs/dbraw/zinc/14/32/00/345143200.db2.gz ZTIRPVAMYYFWIM-UHFFFAOYSA-N 0 0 196.250 0.723 10 0 ACAERN C[C@H]1CN(C(=O)NC2CC2)C[C@@H]1O 306251552 345143270 /nfs/dbraw/zinc/14/32/70/345143270.db2.gz LOODKSIVBPMHSO-XPUUQOCRSA-N 0 0 184.239 0.171 10 0 ACAERN Cc1nc(N)cc(C(N)=S)n1 306251443 345143273 /nfs/dbraw/zinc/14/32/73/345143273.db2.gz QQIWKRZFIGOOCI-UHFFFAOYSA-N 0 0 168.225 0.001 10 0 ACAERN COC[C@H]1CCCCN1C(N)=O 306251997 345143507 /nfs/dbraw/zinc/14/35/07/345143507.db2.gz RRXKPIWHBQMMBE-SSDOTTSWSA-N 0 0 172.228 0.566 10 0 ACAERN COC[C@@H]1CCCCN1C(N)=O 306251999 345143510 /nfs/dbraw/zinc/14/35/10/345143510.db2.gz RRXKPIWHBQMMBE-ZETCQYMHSA-N 0 0 172.228 0.566 10 0 ACAERN Cc1cn[nH]c1-c1nc(=S)[nH][nH]1 306252029 345143621 /nfs/dbraw/zinc/14/36/21/345143621.db2.gz MBJUTIPDLSYDLE-UHFFFAOYSA-N 0 0 181.224 0.792 10 0 ACAERN O=c1cc(CO)nc(C2CCC2)[nH]1 306251679 345143645 /nfs/dbraw/zinc/14/36/45/345143645.db2.gz DVVCMMSNBKKPBQ-UHFFFAOYSA-N 0 0 180.207 0.942 10 0 ACAERN Nc1n[nH]cc1[C@H](O)c1cscn1 306251967 345143741 /nfs/dbraw/zinc/14/37/41/345143741.db2.gz ROTIVMMKPRYBRH-LURJTMIESA-N 0 0 196.235 0.530 10 0 ACAERN Cc1[nH]nc(C(=O)NCCF)c1C 306251913 345143873 /nfs/dbraw/zinc/14/38/73/345143873.db2.gz LSANJUSZUYVOAJ-UHFFFAOYSA-N 0 0 185.202 0.726 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)c1cscn1 306251969 345143925 /nfs/dbraw/zinc/14/39/25/345143925.db2.gz ROTIVMMKPRYBRH-ZCFIWIBFSA-N 0 0 196.235 0.530 10 0 ACAERN Cc1nnc([C@@H]2CCCC(=O)N2)o1 306252475 345144096 /nfs/dbraw/zinc/14/40/96/345144096.db2.gz MJTTUFKIHPBBNG-LURJTMIESA-N 0 0 181.195 0.719 10 0 ACAERN C[C@@H](O)C(=O)NC1CCC(F)CC1 306252340 345144146 /nfs/dbraw/zinc/14/41/46/345144146.db2.gz VAEWXWXJYFBEAY-JECWYVHBSA-N 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/nfs/dbraw/zinc/14/48/04/345144804.db2.gz VXPQGGDDOGZBAX-UHFFFAOYSA-N 0 0 176.179 0.137 10 0 ACAERN Cc1cc(CNC(N)=O)nc(C)n1 306253135 345144869 /nfs/dbraw/zinc/14/48/69/345144869.db2.gz VKYWFAMLOSWDEA-UHFFFAOYSA-N 0 0 180.211 0.262 10 0 ACAERN C[C@@H](O)C(=O)O[C@@H]1CCCSC1 306253424 345144896 /nfs/dbraw/zinc/14/48/96/345144896.db2.gz MWSUNIQZNSWWHO-RNFRBKRXSA-N 0 0 190.264 0.806 10 0 ACAERN CC[C@](O)(C(N)=O)[C@@H]1C[C@@H]1C 306254162 345145167 /nfs/dbraw/zinc/14/51/67/345145167.db2.gz UGMZVCLJAJWPAH-SHYZEUOFSA-N 0 0 157.213 0.269 10 0 ACAERN CC1(C)CC[N@@H+]1C[C@H]1CCC(=O)N1 306254024 345145183 /nfs/dbraw/zinc/14/51/83/345145183.db2.gz NWLCEHXHZPHEJW-MRVPVSSYSA-N 0 0 182.267 0.749 10 0 ACAERN CC[C@](O)(C(N)=O)[C@H]1C[C@H]1C 306254160 345145205 /nfs/dbraw/zinc/14/52/05/345145205.db2.gz UGMZVCLJAJWPAH-GKROBHDKSA-N 0 0 157.213 0.269 10 0 ACAERN CC1(C)CC[C@@H]1N1CC(=O)NC(=O)C1 306253968 345145262 /nfs/dbraw/zinc/14/52/62/345145262.db2.gz NRMMPPLZPCFRIS-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 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/nfs/dbraw/zinc/14/58/86/345145886.db2.gz WFCXJXQJJHALJZ-NKWVEPMBSA-N 0 0 194.238 0.018 10 0 ACAERN C[C@H]1C[C@H](O)CN1c1cncc(N)n1 306254227 345146057 /nfs/dbraw/zinc/14/60/57/345146057.db2.gz WFCXJXQJJHALJZ-BQBZGAKWSA-N 0 0 194.238 0.018 10 0 ACAERN CC1(C)C[C@@H]1CNC(=O)C1COC1 306255155 345146194 /nfs/dbraw/zinc/14/61/94/345146194.db2.gz OTUPTICARFLSBD-MRVPVSSYSA-N 0 0 183.251 0.795 10 0 ACAERN O=C(CC1CC1)N[C@H]1CCC[C@H]1O 306255279 345146201 /nfs/dbraw/zinc/14/62/01/345146201.db2.gz OZQIVDHKPGNMSB-DTWKUNHWSA-N 0 0 183.251 0.816 10 0 ACAERN CC1(C)C[C@H]1CNC(=O)C1COC1 306255164 345146316 /nfs/dbraw/zinc/14/63/16/345146316.db2.gz OTUPTICARFLSBD-QMMMGPOBSA-N 0 0 183.251 0.795 10 0 ACAERN CCc1nc(N)cc(C(N)=S)n1 306254781 345146354 /nfs/dbraw/zinc/14/63/54/345146354.db2.gz UPYQNIOLYZLJAK-UHFFFAOYSA-N 0 0 182.252 0.255 10 0 ACAERN O=C(CC1CC1)N[C@@H]1CCC[C@@H]1O 306255278 345146385 /nfs/dbraw/zinc/14/63/85/345146385.db2.gz OZQIVDHKPGNMSB-BDAKNGLRSA-N 0 0 183.251 0.816 10 0 ACAERN 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/nfs/dbraw/zinc/18/75/89/345187589.db2.gz KFMOYNKTMDGVMY-WDSKDSINSA-N 0 0 143.186 0.287 10 0 ACAERN COc1c(N)nsc1N1CCC1 306308345 345187864 /nfs/dbraw/zinc/18/78/64/345187864.db2.gz HGWQITYFPMIBKK-UHFFFAOYSA-N 0 0 185.252 0.944 10 0 ACAERN CCCON1CCC(=O)C1=O 306308483 345187890 /nfs/dbraw/zinc/18/78/90/345187890.db2.gz OKKQEXOOYPRHNG-UHFFFAOYSA-N 0 0 157.169 0.129 10 0 ACAERN Cn1ncc([C@@H](N)c2ccco2)n1 306308360 345187959 /nfs/dbraw/zinc/18/79/59/345187959.db2.gz HKXVULBOLLYNKM-MRVPVSSYSA-N 0 0 178.195 0.456 10 0 ACAERN Cn1ncc([C@H](N)c2ccco2)n1 306308361 345187984 /nfs/dbraw/zinc/18/79/84/345187984.db2.gz HKXVULBOLLYNKM-QMMMGPOBSA-N 0 0 178.195 0.456 10 0 ACAERN COC(=O)N1CCOCC[C@@H]1C 306308317 345188113 /nfs/dbraw/zinc/18/81/13/345188113.db2.gz HBDYQCVIDLPNOR-ZETCQYMHSA-N 0 0 173.212 0.864 10 0 ACAERN O=C1CC(C2CC2)(C2CC2)C(=O)N1 306308350 345188166 /nfs/dbraw/zinc/18/81/66/345188166.db2.gz HHSVCPJBIPCBSU-UHFFFAOYSA-N 0 0 179.219 0.839 10 0 ACAERN COC(=O)N1CCOCC[C@H]1C 306308316 345188215 /nfs/dbraw/zinc/18/82/15/345188215.db2.gz HBDYQCVIDLPNOR-SSDOTTSWSA-N 0 0 173.212 0.864 10 0 ACAERN Cc1cccc([C@H]2NCC(=O)N2)c1 306309142 345188493 /nfs/dbraw/zinc/18/84/93/345188493.db2.gz LEIVYWPFFLGJRN-JTQLQIEISA-N 0 0 176.219 0.713 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cncnc1N 306309510 345188497 /nfs/dbraw/zinc/18/84/97/345188497.db2.gz LMZRXJYXCYBMOS-VDTYLAMSSA-N 0 0 192.222 0.197 10 0 ACAERN Cc1nnc(NCc2cn[nH]c2)o1 306309179 345188513 /nfs/dbraw/zinc/18/85/13/345188513.db2.gz HTSIZNITOQQUHW-UHFFFAOYSA-N 0 0 179.183 0.713 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cncnc1N 306309493 345188523 /nfs/dbraw/zinc/18/85/23/345188523.db2.gz LMZRXJYXCYBMOS-FSPLSTOPSA-N 0 0 192.222 0.197 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cncnc1N 306309483 345188552 /nfs/dbraw/zinc/18/85/52/345188552.db2.gz LMZRXJYXCYBMOS-CAHLUQPWSA-N 0 0 192.222 0.197 10 0 ACAERN Cn1ncnc1-c1cc[nH]c(=S)n1 306309761 345188582 /nfs/dbraw/zinc/18/85/82/345188582.db2.gz YTIMWDSHKHJRCV-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN 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180.207 0.863 10 0 ACAERN Cc1cccc([C@@H]2NCC(=O)N2)c1 306309154 345188994 /nfs/dbraw/zinc/18/89/94/345188994.db2.gz LEIVYWPFFLGJRN-SNVBAGLBSA-N 0 0 176.219 0.713 10 0 ACAERN Cn1ncc(Cc2cnc(N)s2)n1 306310109 345189308 /nfs/dbraw/zinc/18/93/08/345189308.db2.gz ZBKAWZHQHRHJHD-UHFFFAOYSA-N 0 0 195.251 0.445 10 0 ACAERN CCC(=O)c1cnn(C)n1 306310361 345189289 /nfs/dbraw/zinc/18/92/89/345189289.db2.gz UBBLIUGWXWCTHZ-UHFFFAOYSA-N 0 0 139.158 0.408 10 0 ACAERN Nc1nccc([C@@H]2CCCO2)n1 306310219 345189409 /nfs/dbraw/zinc/18/94/09/345189409.db2.gz PVXBSXUKYSGPLV-ZETCQYMHSA-N 0 0 165.196 0.910 10 0 ACAERN CC(C)(C)CNC(=O)[C@@H]1CCO1 306310611 345190174 /nfs/dbraw/zinc/19/01/74/345190174.db2.gz JBAFAABLWCYKLZ-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN Cc1c[nH]nc1CN1CCOCC1 306310785 345190292 /nfs/dbraw/zinc/19/02/92/345190292.db2.gz MKFAWPVSBWMYJP-UHFFFAOYSA-N 0 0 181.239 0.550 10 0 ACAERN CC(C)(C)CNC(=O)[C@H]1CCO1 306310608 345190322 /nfs/dbraw/zinc/19/03/22/345190322.db2.gz 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/nfs/dbraw/zinc/21/01/45/345210145.db2.gz DNTIWGHOQIZIEB-ZETCQYMHSA-N 0 0 183.236 0.203 10 0 ACAERN O=C(Nn1cccc1)c1c[nH]cn1 306334493 345210457 /nfs/dbraw/zinc/21/04/57/345210457.db2.gz GCSSVTIQEWZUJV-UHFFFAOYSA-N 0 0 176.179 0.595 10 0 ACAERN O=C(NN1CCCCC1)[C@@H]1CCO1 306334217 345210511 /nfs/dbraw/zinc/21/05/11/345210511.db2.gz FWBOUKLOROJSAZ-QMMMGPOBSA-N 0 0 184.239 0.292 10 0 ACAERN O=C(NN1CCCCC1)[C@H]1CCO1 306334216 345210584 /nfs/dbraw/zinc/21/05/84/345210584.db2.gz FWBOUKLOROJSAZ-MRVPVSSYSA-N 0 0 184.239 0.292 10 0 ACAERN O[C@@H]1CON(Cc2cccnc2)C1 306335347 345211127 /nfs/dbraw/zinc/21/11/27/345211127.db2.gz GISKGQUPYVONRV-VIFPVBQESA-N 0 0 180.207 0.190 10 0 ACAERN COC(C)(C)[C@@H]1CC(=O)N[C@@H]1C 306335226 345211155 /nfs/dbraw/zinc/21/11/55/345211155.db2.gz VBANEJJLVBCLPW-RNFRBKRXSA-N 0 0 171.240 0.936 10 0 ACAERN O=C(Nc1nc[nH]n1)OC1CCC1 306335042 345211162 /nfs/dbraw/zinc/21/11/62/345211162.db2.gz GELHOSKGCRTDEI-UHFFFAOYSA-N 0 0 182.183 0.906 10 0 ACAERN C=CC(=O)N[C@@H]1COCC1(C)C 306335244 345211194 /nfs/dbraw/zinc/21/11/94/345211194.db2.gz SRZIDNVAPDIUHE-SSDOTTSWSA-N 0 0 169.224 0.714 10 0 ACAERN COC(C)(C)[C@@H]1CC(=O)N[C@H]1C 306335222 345211209 /nfs/dbraw/zinc/21/12/09/345211209.db2.gz VBANEJJLVBCLPW-NKWVEPMBSA-N 0 0 171.240 0.936 10 0 ACAERN COC(C)(C)[C@H]1CC(=O)N[C@H]1C 306335220 345211234 /nfs/dbraw/zinc/21/12/34/345211234.db2.gz VBANEJJLVBCLPW-BQBZGAKWSA-N 0 0 171.240 0.936 10 0 ACAERN COC(=O)N1CC(C)(F)C1 306334896 345211256 /nfs/dbraw/zinc/21/12/56/345211256.db2.gz GGDAMIJQVIFTHR-UHFFFAOYSA-N 0 0 147.149 0.797 10 0 ACAERN C=CC(=O)N[C@H]1COCC1(C)C 306335245 345211330 /nfs/dbraw/zinc/21/13/30/345211330.db2.gz SRZIDNVAPDIUHE-ZETCQYMHSA-N 0 0 169.224 0.714 10 0 ACAERN COC(C)(C)[C@H]1CC(=O)N[C@@H]1C 306335228 345211373 /nfs/dbraw/zinc/21/13/73/345211373.db2.gz VBANEJJLVBCLPW-RQJHMYQMSA-N 0 0 171.240 0.936 10 0 ACAERN NC(=O)NCCCF 306335453 345211766 /nfs/dbraw/zinc/21/17/66/345211766.db2.gz SCUYQVFQVJRCQJ-UHFFFAOYSA-N 0 0 120.127 0.014 10 0 ACAERN O=C(N[C@@H]1CCSC1)C1COC1 306336037 345211787 /nfs/dbraw/zinc/21/17/87/345211787.db2.gz GTLDMSYDMZXFJS-SSDOTTSWSA-N 0 0 187.264 0.255 10 0 ACAERN C[C@@H](N)c1nc(CN2CCCC2)no1 306335779 345211809 /nfs/dbraw/zinc/21/18/09/345211809.db2.gz SVSQCBKQTAVEMK-SSDOTTSWSA-N 0 0 196.254 0.685 10 0 ACAERN Cc1ncc(C(=O)[C@@H](C)O)n1C 306335874 345211826 /nfs/dbraw/zinc/21/18/26/345211826.db2.gz VDCWTONBSPMJOD-RXMQYKEDSA-N 0 0 168.196 0.292 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1ccn(C)n1 306335400 345211883 /nfs/dbraw/zinc/21/18/83/345211883.db2.gz GRAIRKBBMPHSEG-HTRCEHHLSA-N 0 0 179.223 0.558 10 0 ACAERN O=C(N[C@H]1CCSC1)C1COC1 306336038 345211919 /nfs/dbraw/zinc/21/19/19/345211919.db2.gz GTLDMSYDMZXFJS-ZETCQYMHSA-N 0 0 187.264 0.255 10 0 ACAERN Cc1ncc(C(=O)[C@H](C)O)n1C 306335875 345211932 /nfs/dbraw/zinc/21/19/32/345211932.db2.gz VDCWTONBSPMJOD-YFKPBYRVSA-N 0 0 168.196 0.292 10 0 ACAERN C[C@H](N)c1nc(CN2CCCC2)no1 306335780 345211963 /nfs/dbraw/zinc/21/19/63/345211963.db2.gz SVSQCBKQTAVEMK-ZETCQYMHSA-N 0 0 196.254 0.685 10 0 ACAERN O=c1[nH]ccn1[C@H]1CCCOCC1 306336505 345212326 /nfs/dbraw/zinc/21/23/26/345212326.db2.gz HHZSQHVESTVINW-QMMMGPOBSA-N 0 0 182.223 0.918 10 0 ACAERN O=C(Nn1cccc1)c1cc[nH]n1 306336919 345212335 /nfs/dbraw/zinc/21/23/35/345212335.db2.gz HECIMJLVTTVQMZ-UHFFFAOYSA-N 0 0 176.179 0.595 10 0 ACAERN C[C@]1(N[C@H]2CCOC2)CCOC1=O 306336846 345212359 /nfs/dbraw/zinc/21/23/59/345212359.db2.gz GXGNSJXJQJWORQ-CBAPKCEASA-N 0 0 185.223 0.071 10 0 ACAERN C[C@]1(N[C@@H]2CCOC2)CCOC1=O 306336845 345212384 /nfs/dbraw/zinc/21/23/84/345212384.db2.gz GXGNSJXJQJWORQ-APPZFPTMSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@]1(N[C@H]2CCOC2)CCOC1=O 306336847 345212536 /nfs/dbraw/zinc/21/25/36/345212536.db2.gz GXGNSJXJQJWORQ-IONNQARKSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@]1(N[C@@H]2CCOC2)CCOC1=O 306336848 345212565 /nfs/dbraw/zinc/21/25/65/345212565.db2.gz GXGNSJXJQJWORQ-VXNVDRBHSA-N 0 0 185.223 0.071 10 0 ACAERN CC(F)(F)C(=O)Nc1nc[nH]n1 306336948 345212657 /nfs/dbraw/zinc/21/26/57/345212657.db2.gz HGTZBNAPAIPSFY-UHFFFAOYSA-N 0 0 176.126 0.398 10 0 ACAERN CNC(=O)Nc1cc(Cl)cnn1 306337202 345212930 /nfs/dbraw/zinc/21/29/30/345212930.db2.gz UDKYZHIJOXRNBY-UHFFFAOYSA-N 0 0 186.602 0.881 10 0 ACAERN CNC(=O)Oc1cccc(O)c1N 306337336 345212920 /nfs/dbraw/zinc/21/29/20/345212920.db2.gz IDYKXKNOKPASPX-UHFFFAOYSA-N 0 0 182.179 0.693 10 0 ACAERN Nc1nnnn1[C@H]1CCC(F)(F)C1 306337555 345212941 /nfs/dbraw/zinc/21/29/41/345212941.db2.gz UXSGIXPVRFWBRO-BYPYZUCNSA-N 0 0 189.169 0.616 10 0 ACAERN CC(C)[C@@H](C)c1[nH]c(=O)[nH]c1N 306337534 345212951 /nfs/dbraw/zinc/21/29/51/345212951.db2.gz WSQRNSMFWNNDKM-RITPCOANSA-N 0 0 169.228 0.728 10 0 ACAERN CNc1ccn(-c2cncnc2)n1 306337745 345213250 /nfs/dbraw/zinc/21/32/50/345213250.db2.gz WZXRAOQOXVIAIV-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CC(C)[C@H](C)c1[nH]c(=O)[nH]c1N 306337536 345213253 /nfs/dbraw/zinc/21/32/53/345213253.db2.gz WSQRNSMFWNNDKM-WDSKDSINSA-N 0 0 169.228 0.728 10 0 ACAERN Nc1nnnn1[C@@H]1CCC(F)(F)C1 306337556 345213260 /nfs/dbraw/zinc/21/32/60/345213260.db2.gz UXSGIXPVRFWBRO-SCSAIBSYSA-N 0 0 189.169 0.616 10 0 ACAERN CC(C)[C@H](C)c1[nH]c(=O)[nH]c1N 306337529 345213297 /nfs/dbraw/zinc/21/32/97/345213297.db2.gz WSQRNSMFWNNDKM-NTSWFWBYSA-N 0 0 169.228 0.728 10 0 ACAERN CC(C)[C@@H](C)c1[nH]c(=O)[nH]c1N 306337532 345213305 /nfs/dbraw/zinc/21/33/05/345213305.db2.gz WSQRNSMFWNNDKM-PHDIDXHHSA-N 0 0 169.228 0.728 10 0 ACAERN CSCN(C)S(C)(=O)=O 306337148 345213313 /nfs/dbraw/zinc/21/33/13/345213313.db2.gz HUICRRDXWQYYGI-UHFFFAOYSA-N 0 0 169.271 0.198 10 0 ACAERN CNC(=O)NO[C@@H]1CCCCO1 306338321 345213364 /nfs/dbraw/zinc/21/33/64/345213364.db2.gz UTAVBORJXDMTSS-ZCFIWIBFSA-N 0 0 174.200 0.374 10 0 ACAERN O=C(CO)N[C@@H]1CCCC1(F)F 306337888 345213379 /nfs/dbraw/zinc/21/33/79/345213379.db2.gz HUONXKXCZIBDHD-RXMQYKEDSA-N 0 0 179.166 0.283 10 0 ACAERN CNC(=O)NO[C@H]1CCCCO1 306338320 345213430 /nfs/dbraw/zinc/21/34/30/345213430.db2.gz UTAVBORJXDMTSS-LURJTMIESA-N 0 0 174.200 0.374 10 0 ACAERN C[C@H](O)C(=O)NC1CCC(F)CC1 306338487 345213511 /nfs/dbraw/zinc/21/35/11/345213511.db2.gz VAEWXWXJYFBEAY-KKMMWDRVSA-N 0 0 189.230 0.764 10 0 ACAERN CCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 306338266 345213534 /nfs/dbraw/zinc/21/35/34/345213534.db2.gz XWSJIXATZXDJEW-PRJMDXOYSA-N 0 0 169.224 0.690 10 0 ACAERN CO[C@H](C)[C@@H](N)C(F)(F)F 306338106 345213541 /nfs/dbraw/zinc/21/35/41/345213541.db2.gz IMIMULCFJQVQIX-QWWZWVQMSA-N 0 0 157.135 0.911 10 0 ACAERN CO[C@@H](C)[C@H](N)C(F)(F)F 306338104 345213667 /nfs/dbraw/zinc/21/36/67/345213667.db2.gz IMIMULCFJQVQIX-IMJSIDKUSA-N 0 0 157.135 0.911 10 0 ACAERN O=C1C[S@@](=O)c2c(F)cccc2N1 306337920 345213702 /nfs/dbraw/zinc/21/37/02/345213702.db2.gz IAELVJFVSQJPGM-CYBMUJFWSA-N 0 0 199.206 0.885 10 0 ACAERN O=C1C[S@](=O)c2c(F)cccc2N1 306337921 345213718 /nfs/dbraw/zinc/21/37/18/345213718.db2.gz IAELVJFVSQJPGM-ZDUSSCGKSA-N 0 0 199.206 0.885 10 0 ACAERN CO[C@H](C)[C@H](N)C(F)(F)F 306338103 345213847 /nfs/dbraw/zinc/21/38/47/345213847.db2.gz IMIMULCFJQVQIX-DMTCNVIQSA-N 0 0 157.135 0.911 10 0 ACAERN Cc1ccn(Cc2ncc[nH]2)n1 306338447 345213871 /nfs/dbraw/zinc/21/38/71/345213871.db2.gz VYSNRVHAUXPXKF-UHFFFAOYSA-N 0 0 162.196 0.963 10 0 ACAERN CC1(C)CC[C@H]1NC(=S)NN 306338704 345214007 /nfs/dbraw/zinc/21/40/07/345214007.db2.gz YNRSQJBLYRQWNZ-RXMQYKEDSA-N 0 0 173.285 0.513 10 0 ACAERN C[C@H]1SCCS[C@@H]1CNN 306338735 345214034 /nfs/dbraw/zinc/21/40/34/345214034.db2.gz JIDSHLYJZRFGMA-PHDIDXHHSA-N 0 0 178.326 0.687 10 0 ACAERN CC(=O)NCc1cnnc(C)c1C 306339139 345214068 /nfs/dbraw/zinc/21/40/68/345214068.db2.gz VNCGKJBWEXJKID-UHFFFAOYSA-N 0 0 179.223 0.730 10 0 ACAERN NOc1cncc(Cl)c1 306338942 345214073 /nfs/dbraw/zinc/21/40/73/345214073.db2.gz JDNBBQPAMFYVKV-UHFFFAOYSA-N 0 0 144.561 0.988 10 0 ACAERN CCNC(=O)[C@@H]1CC(F)(F)CN1C 306339215 345214080 /nfs/dbraw/zinc/21/40/80/345214080.db2.gz YTJZQNPQVJACJE-LURJTMIESA-N 0 0 192.209 0.462 10 0 ACAERN CCNC(=O)[C@H]1CC(F)(F)CN1C 306339216 345214108 /nfs/dbraw/zinc/21/41/08/345214108.db2.gz YTJZQNPQVJACJE-ZCFIWIBFSA-N 0 0 192.209 0.462 10 0 ACAERN CNC(=O)C[C@H]1CCCC[C@H]1O 306338596 345214124 /nfs/dbraw/zinc/21/41/24/345214124.db2.gz IWZXQKXXPQXHBA-HTQZYQBOSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H]1SCCS[C@@H]1CNN 306338734 345214148 /nfs/dbraw/zinc/21/41/48/345214148.db2.gz JIDSHLYJZRFGMA-NTSWFWBYSA-N 0 0 178.326 0.687 10 0 ACAERN C[C@@H]1SCCS[C@H]1CNN 306338737 345214204 /nfs/dbraw/zinc/21/42/04/345214204.db2.gz JIDSHLYJZRFGMA-WDSKDSINSA-N 0 0 178.326 0.687 10 0 ACAERN CC1(C)CC[C@@H]1NC(=S)NN 306338705 345214283 /nfs/dbraw/zinc/21/42/83/345214283.db2.gz YNRSQJBLYRQWNZ-YFKPBYRVSA-N 0 0 173.285 0.513 10 0 ACAERN C[C@H]1SCCS[C@H]1CNN 306338736 345214382 /nfs/dbraw/zinc/21/43/82/345214382.db2.gz JIDSHLYJZRFGMA-RITPCOANSA-N 0 0 178.326 0.687 10 0 ACAERN CC[C@]1([C@@H]2C[C@@H]2C)NC(=O)N=C1N 306339501 345214752 /nfs/dbraw/zinc/21/47/52/345214752.db2.gz YCTDBDQPLIZHSU-CCGCGBOQSA-N 0 0 181.239 0.872 10 0 ACAERN CC[C@]1([C@@H]2C[C@H]2C)NC(=O)N=C1N 306339502 345214855 /nfs/dbraw/zinc/21/48/55/345214855.db2.gz YCTDBDQPLIZHSU-HCVRKRLWSA-N 0 0 181.239 0.872 10 0 ACAERN CC[C@]1([C@H]2C[C@@H]2C)NC(=O)N=C1N 306339498 345214856 /nfs/dbraw/zinc/21/48/56/345214856.db2.gz YCTDBDQPLIZHSU-ATVXKPNKSA-N 0 0 181.239 0.872 10 0 ACAERN CC1CN(C(=O)NC2CC2)C1 306340490 345215556 /nfs/dbraw/zinc/21/55/56/345215556.db2.gz KRSIALLVRINPAP-UHFFFAOYSA-N 0 0 154.213 0.810 10 0 ACAERN O[C@H](c1cn[nH]n1)c1ccc[nH]1 306340346 345215332 /nfs/dbraw/zinc/21/53/32/345215332.db2.gz YPBDZFTTXGUGGC-ZETCQYMHSA-N 0 0 164.168 0.215 10 0 ACAERN CNC(=S)NOC1CCCC1 306341156 345215422 /nfs/dbraw/zinc/21/54/22/345215422.db2.gz LPIKVEGIERVRRC-UHFFFAOYSA-N 0 0 174.269 0.955 10 0 ACAERN CNC(=O)c1ccc(Cl)[nH]c1=O 306340336 345215549 /nfs/dbraw/zinc/21/55/49/345215549.db2.gz WKUFTNPQJDFGFK-UHFFFAOYSA-N 0 0 186.598 0.800 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nccn2nnnc12 306340267 345215559 /nfs/dbraw/zinc/21/55/59/345215559.db2.gz LFCATYSRZIGDJM-PHDIDXHHSA-N 0 0 190.210 0.340 10 0 ACAERN Cc1nnc(NCc2ncc[nH]2)o1 306341691 345215773 /nfs/dbraw/zinc/21/57/73/345215773.db2.gz YEFFTVFJPOWHQS-UHFFFAOYSA-N 0 0 179.183 0.713 10 0 ACAERN C[C@@H]1CCCC[C@@H]1[C@@H]1NCC(=O)N1 306341703 345215787 /nfs/dbraw/zinc/21/57/87/345215787.db2.gz YFPGNNXHIDNLMC-KHQFGBGNSA-N 0 0 182.267 0.858 10 0 ACAERN C[C@@H]1CCCC[C@@H]1[C@H]1NCC(=O)N1 306341706 345215796 /nfs/dbraw/zinc/21/57/96/345215796.db2.gz YFPGNNXHIDNLMC-WEDXCCLWSA-N 0 0 182.267 0.858 10 0 ACAERN CCONC(=O)N[C@H]1C[C@@H]1C 306341933 345215848 /nfs/dbraw/zinc/21/58/48/345215848.db2.gz YKAXFMUFNDBEHT-WDSKDSINSA-N 0 0 158.201 0.646 10 0 ACAERN CCONC(=O)N[C@@H]1C[C@@H]1C 306341930 345215929 /nfs/dbraw/zinc/21/59/29/345215929.db2.gz YKAXFMUFNDBEHT-NTSWFWBYSA-N 0 0 158.201 0.646 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)c1cnc[nH]1 306341217 345215948 /nfs/dbraw/zinc/21/59/48/345215948.db2.gz LSFIOACPUIACBV-BQBZGAKWSA-N 0 0 179.223 0.796 10 0 ACAERN C[C@@H]1CCCC[C@H]1[C@@H]1NCC(=O)N1 306341705 345215981 /nfs/dbraw/zinc/21/59/81/345215981.db2.gz YFPGNNXHIDNLMC-NQMVMOMDSA-N 0 0 182.267 0.858 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)c1cnc[nH]1 306341220 345216030 /nfs/dbraw/zinc/21/60/30/345216030.db2.gz LSFIOACPUIACBV-NKWVEPMBSA-N 0 0 179.223 0.796 10 0 ACAERN CCONC(=O)N[C@@H]1C[C@H]1C 306341931 345216083 /nfs/dbraw/zinc/21/60/83/345216083.db2.gz YKAXFMUFNDBEHT-PHDIDXHHSA-N 0 0 158.201 0.646 10 0 ACAERN C[C@@H]1CCCC[C@H]1[C@H]1NCC(=O)N1 306341704 345216106 /nfs/dbraw/zinc/21/61/06/345216106.db2.gz YFPGNNXHIDNLMC-MRTMQBJTSA-N 0 0 182.267 0.858 10 0 ACAERN CCONC(=O)N[C@H]1C[C@H]1C 306341932 345216215 /nfs/dbraw/zinc/21/62/15/345216215.db2.gz YKAXFMUFNDBEHT-RITPCOANSA-N 0 0 158.201 0.646 10 0 ACAERN Cc1[nH]nc(C(F)F)c1C(N)=O 306342015 345216270 /nfs/dbraw/zinc/21/62/70/345216270.db2.gz YPELRZNBAVKMGP-UHFFFAOYSA-N 0 0 175.138 0.755 10 0 ACAERN CCCCn1nc(N)sc1=O 306341416 345216284 /nfs/dbraw/zinc/21/62/84/345216284.db2.gz XKXDRHHVWACDQU-UHFFFAOYSA-N 0 0 173.241 0.687 10 0 ACAERN CNC(=O)COc1ccc(C)nc1 306342731 345216356 /nfs/dbraw/zinc/21/63/56/345216356.db2.gz LXOOVYZLJQCKMU-UHFFFAOYSA-N 0 0 180.207 0.515 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 306342315 345216362 /nfs/dbraw/zinc/21/63/62/345216362.db2.gz ZQWPWWKEOMAZLI-NGJRWZKOSA-N 0 0 169.224 0.282 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@]1(C)CCOC1 306342693 345216375 /nfs/dbraw/zinc/21/63/75/345216375.db2.gz LWOXJIARDFSWJB-NRPADANISA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@]1(C)CCOC1 306342699 345216384 /nfs/dbraw/zinc/21/63/84/345216384.db2.gz LWOXJIARDFSWJB-OYNCUSHFSA-N 0 0 183.251 0.938 10 0 ACAERN CC1(C)C[C@H]1C(=O)N[C@@H]1CCOC1 306342593 345216465 /nfs/dbraw/zinc/21/64/65/345216465.db2.gz HOABDXUABGGSQD-SFYZADRCSA-N 0 0 183.251 0.938 10 0 ACAERN CCN(C)c1ccnc(C(N)=S)n1 306342435 345216480 /nfs/dbraw/zinc/21/64/80/345216480.db2.gz CMTNZUFUSHIWPX-UHFFFAOYSA-N 0 0 196.279 0.567 10 0 ACAERN CN(C)C(=O)N[C@@H]1CCCC1=O 306342220 345216564 /nfs/dbraw/zinc/21/65/64/345216564.db2.gz ZKSSPRXKUKVUIL-ZCFIWIBFSA-N 0 0 170.212 0.379 10 0 ACAERN CONC(=O)c1c[nH]c(=O)cc1C 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CC(C)OC(=O)[C@@]1(C)CNC(=O)C1 306343937 345218216 /nfs/dbraw/zinc/21/82/16/345218216.db2.gz DCSJZDXSPBPHLE-SECBINFHSA-N 0 0 185.223 0.464 10 0 ACAERN CNC(=S)N1CC[C@@](C)(OC)C1 306344393 345218221 /nfs/dbraw/zinc/21/82/21/345218221.db2.gz MLSJXLCORIVIPW-MRVPVSSYSA-N 0 0 188.296 0.602 10 0 ACAERN CC(C)OC(=O)[C@]1(C)CNC(=O)C1 306343938 345218232 /nfs/dbraw/zinc/21/82/32/345218232.db2.gz DCSJZDXSPBPHLE-VIFPVBQESA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)CN1C(=O)CCNC1=S 306343912 345218249 /nfs/dbraw/zinc/21/82/49/345218249.db2.gz DBRLOCJEOLPHHH-UHFFFAOYSA-N 0 0 186.280 0.749 10 0 ACAERN CCNC(=S)N1CC(OC)C1 306344507 345218661 /nfs/dbraw/zinc/21/86/61/345218661.db2.gz NBPRGCPRBGPHEV-UHFFFAOYSA-N 0 0 174.269 0.211 10 0 ACAERN CN(C)C(=O)Cc1cccnc1N 306344489 345218663 /nfs/dbraw/zinc/21/86/63/345218663.db2.gz MXCCLJNVVWUQRJ-UHFFFAOYSA-N 0 0 179.223 0.295 10 0 ACAERN COc1cncnc1NCCF 306344895 345218723 /nfs/dbraw/zinc/21/87/23/345218723.db2.gz NRYXORITLVCXTH-UHFFFAOYSA-N 0 0 171.175 0.867 10 0 ACAERN 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345221306 /nfs/dbraw/zinc/22/13/06/345221306.db2.gz RSPCMEHQVHMRAV-UHFFFAOYSA-N 0 0 197.263 0.865 10 0 ACAERN CC(C)OC[C@@H]1CCCNC1=O 306347070 345221322 /nfs/dbraw/zinc/22/13/22/345221322.db2.gz QHVJUUZSQOXLNR-QMMMGPOBSA-N 0 0 171.240 0.938 10 0 ACAERN O=C(NC1CC1)C1=CCCO1 306347330 345221332 /nfs/dbraw/zinc/22/13/32/345221332.db2.gz RYQVLNZMRWQGEX-UHFFFAOYSA-N 0 0 153.181 0.569 10 0 ACAERN CSC1([C@@H]([NH3+])C(=O)[O-])CCC1 306347188 345221362 /nfs/dbraw/zinc/22/13/62/345221362.db2.gz CUXNYSFYBAJXEX-YFKPBYRVSA-N 0 0 175.253 0.684 10 0 ACAERN CC(C)OC[C@H]1CCCNC1=O 306347069 345221365 /nfs/dbraw/zinc/22/13/65/345221365.db2.gz QHVJUUZSQOXLNR-MRVPVSSYSA-N 0 0 171.240 0.938 10 0 ACAERN CSC1([C@H]([NH3+])C(=O)[O-])CCC1 306347187 345221500 /nfs/dbraw/zinc/22/15/00/345221500.db2.gz CUXNYSFYBAJXEX-RXMQYKEDSA-N 0 0 175.253 0.684 10 0 ACAERN Cn1nccc1[C@H]1NC(=O)C1(C)C 306347351 345221512 /nfs/dbraw/zinc/22/15/12/345221512.db2.gz CQBZNDNNNTWVCO-SSDOTTSWSA-N 0 0 179.223 0.617 10 0 ACAERN OCc1cnc(NC2CC2)nc1 306347487 345221562 /nfs/dbraw/zinc/22/15/62/345221562.db2.gz QXBOPOSRPHMQHM-UHFFFAOYSA-N 0 0 165.196 0.543 10 0 ACAERN CC[C@@H]1C[C@@H]1N1C(=O)[C@@H](C)NC1=S 306347851 345221797 /nfs/dbraw/zinc/22/17/97/345221797.db2.gz SIXXRLUCROWESI-QYNIQEEDSA-N 0 0 198.291 0.890 10 0 ACAERN Nc1nnc(Cc2ccncc2)o1 306348103 345221833 /nfs/dbraw/zinc/22/18/33/345221833.db2.gz GJEVVAULQFGDAR-UHFFFAOYSA-N 0 0 176.179 0.638 10 0 ACAERN COC1CN(c2cncc(N)c2)C1 306348204 345221845 /nfs/dbraw/zinc/22/18/45/345221845.db2.gz GWXFBZCYUOTQBE-UHFFFAOYSA-N 0 0 179.223 0.499 10 0 ACAERN CC[C@@H]1C[C@@H]1N1C(=O)[C@H](C)NC1=S 306347853 345222068 /nfs/dbraw/zinc/22/20/68/345222068.db2.gz SIXXRLUCROWESI-XVMARJQXSA-N 0 0 198.291 0.890 10 0 ACAERN NC(=O)N1CCO[C@@H](C2CC2)C1 306348868 345222438 /nfs/dbraw/zinc/22/24/38/345222438.db2.gz UNZDKCZJMATYTG-SSDOTTSWSA-N 0 0 170.212 0.176 10 0 ACAERN OC[C@H]1CC[C@]2(CCOC2)O1 306348625 345222512 /nfs/dbraw/zinc/22/25/12/345222512.db2.gz IWRBSIWUIRWDML-HTQZYQBOSA-N 0 0 158.197 0.317 10 0 ACAERN NC(=O)N[C@@H]1CCC[C@H]2C[C@H]21 306349082 345222884 /nfs/dbraw/zinc/22/28/84/345222884.db2.gz KVXOHSZGIRFYGV-RRKCRQDMSA-N 0 0 154.213 0.843 10 0 ACAERN Cn1cnc([C@@H](N)c2nccs2)c1 306349532 345222912 /nfs/dbraw/zinc/22/29/12/345222912.db2.gz JPYRLYJITMESMZ-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN CC[C@]1(N2C[C@@H](O)CC2=O)CCOC1 306348968 345222936 /nfs/dbraw/zinc/22/29/36/345222936.db2.gz UEKDSVVARHRBHM-WPRPVWTQSA-N 0 0 199.250 0.149 10 0 ACAERN CNC(=O)N[C@@H]1CC[C@H]1C 306349401 345222942 /nfs/dbraw/zinc/22/29/42/345222942.db2.gz LXTUBLPTLZLVFD-PHDIDXHHSA-N 0 0 142.202 0.714 10 0 ACAERN Cn1cnc([C@H](N)c2nccs2)c1 306349533 345222954 /nfs/dbraw/zinc/22/29/54/345222954.db2.gz JPYRLYJITMESMZ-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@H]1CC[C@@H](C)[C@@H]1NS(N)(=O)=O 306349222 345222983 /nfs/dbraw/zinc/22/29/83/345222983.db2.gz UTZUUECQJJEONY-ZMONIFLSSA-N 0 0 192.284 0.214 10 0 ACAERN C[C@H]1CC[C@H](C)C1NS(N)(=O)=O 306349221 345222991 /nfs/dbraw/zinc/22/29/91/345222991.db2.gz UTZUUECQJJEONY-WDSKDSINSA-N 0 0 192.284 0.214 10 0 ACAERN COC1([C@@H]2CC(=O)N2)CCCC1 306349120 345223004 /nfs/dbraw/zinc/22/30/04/345223004.db2.gz IQZQGPASVDSKME-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN CC[C@]1(N2C[C@H](O)CC2=O)CCOC1 306348966 345223011 /nfs/dbraw/zinc/22/30/11/345223011.db2.gz UEKDSVVARHRBHM-SCZZXKLOSA-N 0 0 199.250 0.149 10 0 ACAERN CC[C@@]1(N2C[C@H](O)CC2=O)CCOC1 306348965 345223024 /nfs/dbraw/zinc/22/30/24/345223024.db2.gz UEKDSVVARHRBHM-PSASIEDQSA-N 0 0 199.250 0.149 10 0 ACAERN COC1([C@H]2CC(=O)N2)CCCC1 306349119 345223043 /nfs/dbraw/zinc/22/30/43/345223043.db2.gz IQZQGPASVDSKME-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN CNC(=O)N[C@H]1CC[C@H]1C 306349405 345223055 /nfs/dbraw/zinc/22/30/55/345223055.db2.gz LXTUBLPTLZLVFD-RITPCOANSA-N 0 0 142.202 0.714 10 0 ACAERN CC[C@@H](C1CC1)N1CC(=O)NCC1=O 306350096 345223306 /nfs/dbraw/zinc/22/33/06/345223306.db2.gz VFMUWMTVVWINKF-QMMMGPOBSA-N 0 0 196.250 0.133 10 0 ACAERN CC[C@H](C1CC1)N1CC(=O)NCC1=O 306350095 345223531 /nfs/dbraw/zinc/22/35/31/345223531.db2.gz VFMUWMTVVWINKF-MRVPVSSYSA-N 0 0 196.250 0.133 10 0 ACAERN OCC1CN(c2cncc(Cl)n2)C1 306351159 345223790 /nfs/dbraw/zinc/22/37/90/345223790.db2.gz XDWRWZNLXPUIMD-UHFFFAOYSA-N 0 0 199.641 0.559 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1ccnc(Cl)n1 306350761 345223889 /nfs/dbraw/zinc/22/38/89/345223889.db2.gz MZSREJJLJPILHK-NTSWFWBYSA-N 0 0 199.641 0.923 10 0 ACAERN COCC(C)(C)N(C)N 306350347 345223899 /nfs/dbraw/zinc/22/38/99/345223899.db2.gz MDHNVJOOGZNXGP-UHFFFAOYSA-N 0 0 132.207 0.217 10 0 ACAERN CCN1CC(Nc2cnc(N)cn2)C1 306350983 345223956 /nfs/dbraw/zinc/22/39/56/345223956.db2.gz WIKRXXUDBLYNIQ-UHFFFAOYSA-N 0 0 193.254 0.175 10 0 ACAERN Cn1ccnc1-c1c[nH]c(CO)n1 306350996 345224011 /nfs/dbraw/zinc/22/40/11/345224011.db2.gz WNODMNSEMQXBTN-UHFFFAOYSA-N 0 0 178.195 0.303 10 0 ACAERN O=c1[nH]c(CO)nc2cccnc12 306350877 345224014 /nfs/dbraw/zinc/22/40/14/345224014.db2.gz WWJSAXZNAJLWGC-UHFFFAOYSA-N 0 0 177.163 0.223 10 0 ACAERN NS(=O)(=O)NC12CCC(CC1)C2 306351836 345224362 /nfs/dbraw/zinc/22/43/62/345224362.db2.gz YGMXGZRREZHJCA-UHFFFAOYSA-N 0 0 190.268 0.112 10 0 ACAERN CSc1cncc(C(=O)N(C)C)n1 306351260 345224369 /nfs/dbraw/zinc/22/43/69/345224369.db2.gz XCHCRKXIBZGTBE-UHFFFAOYSA-N 0 0 197.263 0.900 10 0 ACAERN Cc1ccc(N[C@@H]2COC[C@H]2O)nc1 306351325 345224513 /nfs/dbraw/zinc/22/45/13/345224513.db2.gz XKYSOMNYBPDOBJ-RKDXNWHRSA-N 0 0 194.234 0.562 10 0 ACAERN C[C@H](O)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 306351847 345224532 /nfs/dbraw/zinc/22/45/32/345224532.db2.gz YHQGAGWQIFOATN-FKSUSPILSA-N 0 0 169.224 0.282 10 0 ACAERN C[C@H](O)C(=O)N[C@@H]1CC[C@H]2C[C@H]21 306351849 345224655 /nfs/dbraw/zinc/22/46/55/345224655.db2.gz YHQGAGWQIFOATN-RULNZFCNSA-N 0 0 169.224 0.282 10 0 ACAERN CNC(=O)C1(c2nnc(C)o2)CC1 306352363 345224940 /nfs/dbraw/zinc/22/49/40/345224940.db2.gz DQFIIJHZGSEONW-UHFFFAOYSA-N 0 0 181.195 0.156 10 0 ACAERN C/C=C/C(=O)N[C@H]1CCC[C@H]1O 306352609 345224975 /nfs/dbraw/zinc/22/49/75/345224975.db2.gz ZNFUTJRTLBWJEW-IOEWOSKSSA-N 0 0 169.224 0.592 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CCC[C@@H]1O 306352611 345225061 /nfs/dbraw/zinc/22/50/61/345225061.db2.gz ZNFUTJRTLBWJEW-KHMYBQILSA-N 0 0 169.224 0.592 10 0 ACAERN CN(CCF)[C@H]1CC(C)(C)OC1=O 306352369 345225134 /nfs/dbraw/zinc/22/51/34/345225134.db2.gz DQIZVNQZSJYOPS-ZETCQYMHSA-N 0 0 189.230 0.982 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CCC[C@H]1O 306352615 345225225 /nfs/dbraw/zinc/22/52/25/345225225.db2.gz ZNFUTJRTLBWJEW-WGAMGKKUSA-N 0 0 169.224 0.592 10 0 ACAERN Cc1c[nH]nc1-c1nnc(N)s1 306353006 345225342 /nfs/dbraw/zinc/22/53/42/345225342.db2.gz ANNYQQNEZHAICV-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN COC(=O)CN1CC[C@H](C)CC1=O 306352747 345225358 /nfs/dbraw/zinc/22/53/58/345225358.db2.gz PAFPTALXWYEVKD-ZETCQYMHSA-N 0 0 185.223 0.418 10 0 ACAERN C[C@]1([C@H]2CCCO2)NC(=O)N=C1N 306353445 345225385 /nfs/dbraw/zinc/22/53/85/345225385.db2.gz IIJWLGVDFLYAMD-SVGQVSJJSA-N 0 0 183.211 0.005 10 0 ACAERN COC(=O)CN1CC[C@@H](C)CC1=O 306352742 345225441 /nfs/dbraw/zinc/22/54/41/345225441.db2.gz PAFPTALXWYEVKD-SSDOTTSWSA-N 0 0 185.223 0.418 10 0 ACAERN COc1nc(N2CCC2)ccc1N 306352953 345225445 /nfs/dbraw/zinc/22/54/45/345225445.db2.gz OZDGWQACDIVHFN-UHFFFAOYSA-N 0 0 179.223 0.883 10 0 ACAERN Cc1coc(N[C@@H]2CC[C@H]2O)n1 306353260 345225472 /nfs/dbraw/zinc/22/54/72/345225472.db2.gz GERMBGIZIQHMGY-RNFRBKRXSA-N 0 0 168.196 0.918 10 0 ACAERN Cc1n[nH]c(=O)c2c(C)noc12 306352736 345225504 /nfs/dbraw/zinc/22/55/04/345225504.db2.gz AABDLNMNFGKNNI-UHFFFAOYSA-N 0 0 165.152 0.480 10 0 ACAERN C[C@]1([C@@H]2CCCO2)NC(=O)N=C1N 306353448 345225822 /nfs/dbraw/zinc/22/58/22/345225822.db2.gz IIJWLGVDFLYAMD-YLWLKBPMSA-N 0 0 183.211 0.005 10 0 ACAERN CC1(C)N[C@H](C(C)(C)C)C(=O)NC1=O 306353691 345225866 /nfs/dbraw/zinc/22/58/66/345225866.db2.gz PYCDQIGARNRKCZ-LURJTMIESA-N 0 0 198.266 0.426 10 0 ACAERN C[C@@]1([C@@H]2CCCO2)NC(=O)N=C1N 306353446 345225972 /nfs/dbraw/zinc/22/59/72/345225972.db2.gz IIJWLGVDFLYAMD-XNCJUZBTSA-N 0 0 183.211 0.005 10 0 ACAERN CC1(C)N[C@@H](C(C)(C)C)C(=O)NC1=O 306353693 345226150 /nfs/dbraw/zinc/22/61/50/345226150.db2.gz PYCDQIGARNRKCZ-ZCFIWIBFSA-N 0 0 198.266 0.426 10 0 ACAERN C[C@@]1([C@H]2CCCO2)NC(=O)N=C1N 306353447 345226180 /nfs/dbraw/zinc/22/61/80/345226180.db2.gz IIJWLGVDFLYAMD-XRGYYRRGSA-N 0 0 183.211 0.005 10 0 ACAERN C[C@H](O)Cn1cnc(C2CC2)n1 306353766 345226192 /nfs/dbraw/zinc/22/61/92/345226192.db2.gz QCHPXCZCAZOSGB-LURJTMIESA-N 0 0 167.212 0.536 10 0 ACAERN CC(C)(F)C(=O)N[C@H]1CCC[C@H]1O 306354284 345226614 /nfs/dbraw/zinc/22/66/14/345226614.db2.gz IWDOQSKTKRGMBZ-NKWVEPMBSA-N 0 0 189.230 0.764 10 0 ACAERN CN(c1cncc(N)n1)C1CC(O)C1 306354555 345226674 /nfs/dbraw/zinc/22/66/74/345226674.db2.gz RLJKSZGXFCJWFX-UHFFFAOYSA-N 0 0 194.238 0.018 10 0 ACAERN CC(C)(F)C(=O)N[C@@H]1CCC[C@@H]1O 306354289 345226678 /nfs/dbraw/zinc/22/66/78/345226678.db2.gz IWDOQSKTKRGMBZ-RQJHMYQMSA-N 0 0 189.230 0.764 10 0 ACAERN CC[C@H](O)C(=O)NC1CCOCC1 306355098 345226871 /nfs/dbraw/zinc/22/68/71/345226871.db2.gz RNRIKOWOFWWZAJ-QMMMGPOBSA-N 0 0 187.239 0.053 10 0 ACAERN C=CC(=O)N[C@@H]1CCC[C@H]1O 306355266 345226929 /nfs/dbraw/zinc/22/69/29/345226929.db2.gz ROIALZXPNKOARX-RNFRBKRXSA-N 0 0 155.197 0.202 10 0 ACAERN C=CC(=O)N[C@H]1CCC[C@@H]1O 306355262 345226946 /nfs/dbraw/zinc/22/69/46/345226946.db2.gz ROIALZXPNKOARX-BQBZGAKWSA-N 0 0 155.197 0.202 10 0 ACAERN C=CC(=O)N[C@H]1CCC[C@H]1O 306355264 345227065 /nfs/dbraw/zinc/22/70/65/345227065.db2.gz ROIALZXPNKOARX-NKWVEPMBSA-N 0 0 155.197 0.202 10 0 ACAERN C=CC(=O)N[C@@H]1CCC[C@@H]1O 306355268 345227145 /nfs/dbraw/zinc/22/71/45/345227145.db2.gz ROIALZXPNKOARX-RQJHMYQMSA-N 0 0 155.197 0.202 10 0 ACAERN Cn1cc(C(=O)C2CCC2)nn1 306355597 345227219 /nfs/dbraw/zinc/22/72/19/345227219.db2.gz VIDQKPLTQDYQNU-UHFFFAOYSA-N 0 0 165.196 0.798 10 0 ACAERN CC[C@@H](O)C(=O)NC1CCOCC1 306355096 345227321 /nfs/dbraw/zinc/22/73/21/345227321.db2.gz RNRIKOWOFWWZAJ-MRVPVSSYSA-N 0 0 187.239 0.053 10 0 ACAERN N[C@@H](c1cncnc1)c1ccsn1 306356182 345227534 /nfs/dbraw/zinc/22/75/34/345227534.db2.gz WTIKKIOQSABPCD-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1cc([C@H](N)c2cscn2)nn1 306355651 345227568 /nfs/dbraw/zinc/22/75/68/345227568.db2.gz WENWUWJZJJVUAI-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN N[C@H](c1cncnc1)c1ccsn1 306356181 345227576 /nfs/dbraw/zinc/22/75/76/345227576.db2.gz WTIKKIOQSABPCD-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1cc([C@@H](N)c2cscn2)nn1 306355650 345227753 /nfs/dbraw/zinc/22/77/53/345227753.db2.gz WENWUWJZJJVUAI-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN CON[C@H]1CSC[C@H]1C 306357112 345228098 /nfs/dbraw/zinc/22/80/98/345228098.db2.gz UJXQWIAUKMLQSB-RITPCOANSA-N 0 0 147.243 0.889 10 0 ACAERN OC[C@@H]1CC[C@@H](C2CCOCC2)O1 306356936 345228142 /nfs/dbraw/zinc/22/81/42/345228142.db2.gz YWMYHTSGTPTOCJ-UWVGGRQHSA-N 0 0 186.251 0.953 10 0 ACAERN CCOC(=N)c1cn[nH]c1 306356935 345228164 /nfs/dbraw/zinc/22/81/64/345228164.db2.gz UHUQDWQFJRCBIE-UHFFFAOYSA-N 0 0 139.158 0.772 10 0 ACAERN CON[C@H]1CSC[C@@H]1C 306357113 345228226 /nfs/dbraw/zinc/22/82/26/345228226.db2.gz UJXQWIAUKMLQSB-WDSKDSINSA-N 0 0 147.243 0.889 10 0 ACAERN OC[C@H]1CC[C@H](C2CCOCC2)O1 306356933 345228242 /nfs/dbraw/zinc/22/82/42/345228242.db2.gz YWMYHTSGTPTOCJ-NXEZZACHSA-N 0 0 186.251 0.953 10 0 ACAERN CON[C@@H]1CSC[C@@H]1C 306357110 345228272 /nfs/dbraw/zinc/22/82/72/345228272.db2.gz UJXQWIAUKMLQSB-NTSWFWBYSA-N 0 0 147.243 0.889 10 0 ACAERN OC[C@H]1CC[C@@H](C2CCOCC2)O1 306356939 345228313 /nfs/dbraw/zinc/22/83/13/345228313.db2.gz YWMYHTSGTPTOCJ-ZJUUUORDSA-N 0 0 186.251 0.953 10 0 ACAERN OC[C@@H]1CC[C@H](C2CCOCC2)O1 306356937 345228371 /nfs/dbraw/zinc/22/83/71/345228371.db2.gz YWMYHTSGTPTOCJ-VHSXEESVSA-N 0 0 186.251 0.953 10 0 ACAERN CNC(=O)Cc1cn(C)nc1Cl 306357013 345228385 /nfs/dbraw/zinc/22/83/85/345228385.db2.gz ZNQYWPRJPYWITI-UHFFFAOYSA-N 0 0 187.630 0.362 10 0 ACAERN CON[C@@H]1CSC[C@H]1C 306357111 345228393 /nfs/dbraw/zinc/22/83/93/345228393.db2.gz UJXQWIAUKMLQSB-PHDIDXHHSA-N 0 0 147.243 0.889 10 0 ACAERN CCC1(c2n[nH]c(=O)o2)CC1 306357744 345228689 /nfs/dbraw/zinc/22/86/89/345228689.db2.gz WIIVBDIUVMPODO-UHFFFAOYSA-N 0 0 154.169 0.805 10 0 ACAERN NC(=O)N1CC[C@H]2OCC[C@H]2C1 306357837 345228759 /nfs/dbraw/zinc/22/87/59/345228759.db2.gz XYSKWVUCBOERBG-NKWVEPMBSA-N 0 0 170.212 0.176 10 0 ACAERN CN1C(=O)NCCC(C)(C)C1=O 306357872 345228859 /nfs/dbraw/zinc/22/88/59/345228859.db2.gz YIENEDADADHIEU-UHFFFAOYSA-N 0 0 170.212 0.584 10 0 ACAERN CC[C@@](C)(C(=O)[O-])[C@H](C)[NH3+] 306358579 345229228 /nfs/dbraw/zinc/22/92/28/345229228.db2.gz ZWGIJYSNJUJEQS-CAHLUQPWSA-N 0 0 145.202 0.835 10 0 ACAERN NC(=O)N[C@H](C(F)F)C1CC1 306358655 345229229 /nfs/dbraw/zinc/22/92/29/345229229.db2.gz KOHAGDLFQADNAV-BYPYZUCNSA-N 0 0 164.155 0.698 10 0 ACAERN NC(=O)N[C@@H](C(F)F)C1CC1 306358658 345229301 /nfs/dbraw/zinc/22/93/01/345229301.db2.gz KOHAGDLFQADNAV-SCSAIBSYSA-N 0 0 164.155 0.698 10 0 ACAERN CC[C@](C)(C(=O)[O-])[C@@H](C)[NH3+] 306358582 345229334 /nfs/dbraw/zinc/22/93/34/345229334.db2.gz ZWGIJYSNJUJEQS-VDTYLAMSSA-N 0 0 145.202 0.835 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)N1CCC1 306358422 345229520 /nfs/dbraw/zinc/22/95/20/345229520.db2.gz YRBVBQZVFPBTQW-JIGDXULJSA-N 0 0 182.223 0.047 10 0 ACAERN O=CNCCn1cc(Cl)cn1 306358077 345229524 /nfs/dbraw/zinc/22/95/24/345229524.db2.gz YOVNCZAMWYRLRK-UHFFFAOYSA-N 0 0 173.603 0.283 10 0 ACAERN CC[C@](C)(C(=O)[O-])[C@H](C)[NH3+] 306358580 345229534 /nfs/dbraw/zinc/22/95/34/345229534.db2.gz ZWGIJYSNJUJEQS-FSPLSTOPSA-N 0 0 145.202 0.835 10 0 ACAERN CC[C@@](C)(C(=O)[O-])[C@@H](C)[NH3+] 306358581 345229551 /nfs/dbraw/zinc/22/95/51/345229551.db2.gz ZWGIJYSNJUJEQS-IYSWYEEDSA-N 0 0 145.202 0.835 10 0 ACAERN O=c1cc(NCCF)cn[nH]1 306359325 345229814 /nfs/dbraw/zinc/22/98/14/345229814.db2.gz BLZCBDKNFSCNJL-UHFFFAOYSA-N 0 0 157.148 0.151 10 0 ACAERN CCCC(=O)Nc1cn(C)nn1 306359302 345229815 /nfs/dbraw/zinc/22/98/15/345229815.db2.gz LCXAWWICHFQCSD-UHFFFAOYSA-N 0 0 168.200 0.554 10 0 ACAERN 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/nfs/dbraw/zinc/24/08/72/345240872.db2.gz JSYZPYOYSGCHGH-GJMOJQLCSA-N 0 0 169.224 0.690 10 0 ACAERN CC1(C)NC(=O)[C@H]2CSCCN21 306372674 345240910 /nfs/dbraw/zinc/24/09/10/345240910.db2.gz JVWDFRBNWAIHCT-ZCFIWIBFSA-N 0 0 186.280 0.270 10 0 ACAERN CSC1(c2c(N)[nH]c(=O)n2C)CC1 306373234 345240927 /nfs/dbraw/zinc/24/09/27/345240927.db2.gz SANDWNPWEVMFFG-RXMQYKEDSA-N 0 0 199.279 0.673 10 0 ACAERN CC1(C)NC(=O)[C@@H]2CSCCN21 306372673 345241012 /nfs/dbraw/zinc/24/10/12/345241012.db2.gz JVWDFRBNWAIHCT-LURJTMIESA-N 0 0 186.280 0.270 10 0 ACAERN OC[C@H]1C[C@H]1Nc1ncns1 306373898 345241292 /nfs/dbraw/zinc/24/12/92/345241292.db2.gz KOAKZWXONDLOAE-RFZPGFLSSA-N 0 0 171.225 0.331 10 0 ACAERN C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N(C)C#N 306373905 345241325 /nfs/dbraw/zinc/24/13/25/345241325.db2.gz KOXPOWNDGOCSBP-RNJXMRFFSA-N 0 0 182.223 0.739 10 0 ACAERN Cn1cncc1C(=O)c1ccc[nH]1 306374028 345241342 /nfs/dbraw/zinc/24/13/42/345241342.db2.gz UFGJYIUNCJUDNA-UHFFFAOYSA-N 0 0 175.191 0.979 10 0 ACAERN OC[C@H]1C[C@@H]1Nc1ncns1 306373899 345241370 /nfs/dbraw/zinc/24/13/70/345241370.db2.gz KOAKZWXONDLOAE-UHNVWZDZSA-N 0 0 171.225 0.331 10 0 ACAERN C[C@H]1C[C@@H](C)O[C@H]1C(=O)N(C)C#N 306373906 345241375 /nfs/dbraw/zinc/24/13/75/345241375.db2.gz KOXPOWNDGOCSBP-XLPZGREQSA-N 0 0 182.223 0.739 10 0 ACAERN Cc1nc(Cn2nccc2C)n[nH]1 306373930 345241389 /nfs/dbraw/zinc/24/13/89/345241389.db2.gz KRVUKCOANCAACJ-UHFFFAOYSA-N 0 0 177.211 0.666 10 0 ACAERN C[C@@H]1C[C@@H](C)[C@@H](C(=O)N(C)C#N)O1 306373904 345241399 /nfs/dbraw/zinc/24/13/99/345241399.db2.gz KOXPOWNDGOCSBP-PRJMDXOYSA-N 0 0 182.223 0.739 10 0 ACAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCC1 306374026 345241421 /nfs/dbraw/zinc/24/14/21/345241421.db2.gz UEABWYCTFHDXPR-ZETCQYMHSA-N 0 0 157.213 0.801 10 0 ACAERN CC(C)[C@H](C(=O)[O-])[NH+]1CCC1 306374025 345241459 /nfs/dbraw/zinc/24/14/59/345241459.db2.gz UEABWYCTFHDXPR-SSDOTTSWSA-N 0 0 157.213 0.801 10 0 ACAERN OC[C@@H]1C[C@@H]1Nc1ncns1 306373900 345241474 /nfs/dbraw/zinc/24/14/74/345241474.db2.gz KOAKZWXONDLOAE-WHFBIAKZSA-N 0 0 171.225 0.331 10 0 ACAERN CC(=O)NC[C@@H]1CC12CCOCC2 306373856 345241497 /nfs/dbraw/zinc/24/14/97/345241497.db2.gz KGXAOUFABAAPGL-VIFPVBQESA-N 0 0 183.251 0.939 10 0 ACAERN NNCc1cncc(Cl)c1 306373724 345241508 /nfs/dbraw/zinc/24/15/08/345241508.db2.gz JMMIIBGUPBZWCX-UHFFFAOYSA-N 0 0 157.604 0.698 10 0 ACAERN CCCC(=O)NC1=NC(=O)CN1C 306373886 345241515 /nfs/dbraw/zinc/24/15/15/345241515.db2.gz KMRBCVIXIWPOGU-UHFFFAOYSA-N 0 0 183.211 0.864 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1ncns1 306373897 345241543 /nfs/dbraw/zinc/24/15/43/345241543.db2.gz KOAKZWXONDLOAE-CRCLSJGQSA-N 0 0 171.225 0.331 10 0 ACAERN CC(=O)NC[C@H]1CC12CCOCC2 306373855 345241545 /nfs/dbraw/zinc/24/15/45/345241545.db2.gz KGXAOUFABAAPGL-SECBINFHSA-N 0 0 183.251 0.939 10 0 ACAERN O=c1cc(CN2CCC2)occ1O 306374468 345241918 /nfs/dbraw/zinc/24/19/18/345241918.db2.gz UPHGYKYPPHZGRK-UHFFFAOYSA-N 0 0 181.191 0.551 10 0 ACAERN CNc1nc(-c2cn[nH]c2)ns1 306374491 345242123 /nfs/dbraw/zinc/24/21/23/345242123.db2.gz UTEIUSPATMBJEF-UHFFFAOYSA-N 0 0 181.224 0.970 10 0 ACAERN Cc1cc(N[C@@H](C)CO)nn1C 306374387 345241938 /nfs/dbraw/zinc/24/19/38/345241938.db2.gz LCQWFFMWNAXOFY-LURJTMIESA-N 0 0 169.228 0.521 10 0 ACAERN Cc1c(C=O)cccc1S(N)(=O)=O 306374909 345242162 /nfs/dbraw/zinc/24/21/62/345242162.db2.gz WNIVBHFTFZLAAC-UHFFFAOYSA-N 0 0 199.231 0.455 10 0 ACAERN NN=c1[nH]c(Cn2cncn2)cs1 306374459 345242241 /nfs/dbraw/zinc/24/22/41/345242241.db2.gz UMIQOGSFBCOWOD-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN CC1(C)CC[C@]12NC(=S)NC2=O 306375247 345242542 /nfs/dbraw/zinc/24/25/42/345242542.db2.gz XANCSTVYVPXZQE-MRVPVSSYSA-N 0 0 184.264 0.961 10 0 ACAERN C[C@H]1C[C@@H]1CN1CC(=O)N(C)C1 306375643 345242690 /nfs/dbraw/zinc/24/26/90/345242690.db2.gz LVSGUXGWZUUIDE-JGVFFNPUSA-N 0 0 168.240 0.374 10 0 ACAERN CC1(C)COC[C@H]1n1cc[nH]c1=O 306375377 345242744 /nfs/dbraw/zinc/24/27/44/345242744.db2.gz SHOJBWPEHUHAEQ-SSDOTTSWSA-N 0 0 182.223 0.774 10 0 ACAERN Cc1nc(NCc2ncc[nH]2)no1 306375637 345242767 /nfs/dbraw/zinc/24/27/67/345242767.db2.gz MDSRLAZWLSICMW-UHFFFAOYSA-N 0 0 179.183 0.713 10 0 ACAERN C[C@H]1C[C@H]1CN1CC(=O)N(C)C1 306375655 345242799 /nfs/dbraw/zinc/24/27/99/345242799.db2.gz LVSGUXGWZUUIDE-YUMQZZPRSA-N 0 0 168.240 0.374 10 0 ACAERN CC1(C)CC[C@@]12NC(=S)NC2=O 306375248 345242816 /nfs/dbraw/zinc/24/28/16/345242816.db2.gz XANCSTVYVPXZQE-QMMMGPOBSA-N 0 0 184.264 0.961 10 0 ACAERN CC1(C)COC[C@@H]1n1cc[nH]c1=O 306375379 345242836 /nfs/dbraw/zinc/24/28/36/345242836.db2.gz SHOJBWPEHUHAEQ-ZETCQYMHSA-N 0 0 182.223 0.774 10 0 ACAERN CC1(C)COC[C@@H]1N1CCC(=O)C1 306376149 345243127 /nfs/dbraw/zinc/24/31/27/345243127.db2.gz QZVYKBYYOUTMAC-VIFPVBQESA-N 0 0 183.251 0.686 10 0 ACAERN O[C@H](c1cscn1)c1ncc[nH]1 306376512 345243191 /nfs/dbraw/zinc/24/31/91/345243191.db2.gz NGJYUFWPFTWMJI-ZCFIWIBFSA-N 0 0 181.220 0.948 10 0 ACAERN O[C@@H](c1cscn1)c1ncc[nH]1 306376511 345243227 /nfs/dbraw/zinc/24/32/27/345243227.db2.gz NGJYUFWPFTWMJI-LURJTMIESA-N 0 0 181.220 0.948 10 0 ACAERN CC1(C)COC[C@H]1N1CCC(=O)C1 306376148 345243240 /nfs/dbraw/zinc/24/32/40/345243240.db2.gz QZVYKBYYOUTMAC-SECBINFHSA-N 0 0 183.251 0.686 10 0 ACAERN CN(C)c1ccc(C(N)=O)c(N)c1 306376615 345243251 /nfs/dbraw/zinc/24/32/51/345243251.db2.gz RBYLYBAWKRSKCT-UHFFFAOYSA-N 0 0 179.223 0.434 10 0 ACAERN c1cnnc(N[C@@H]2[C@H]3COC[C@H]32)c1 306376282 345243364 /nfs/dbraw/zinc/24/33/64/345243364.db2.gz MJDBYSRHCDVSIK-QMSLJYSESA-N 0 0 177.207 0.533 10 0 ACAERN CC1=C[C@@H](C)CN(C(=O)[C@H](C)O)C1 306376810 345243761 /nfs/dbraw/zinc/24/37/61/345243761.db2.gz ZRTIJDYXYPRWDO-APPZFPTMSA-N 0 0 183.251 0.792 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1ncc(F)cn1 306377296 345243786 /nfs/dbraw/zinc/24/37/86/345243786.db2.gz OAPWUHSOTCPJFA-CAHLUQPWSA-N 0 0 183.186 0.408 10 0 ACAERN CC1=C[C@H](C)CN(C(=O)[C@H](C)O)C1 306376811 345243794 /nfs/dbraw/zinc/24/37/94/345243794.db2.gz ZRTIJDYXYPRWDO-CBAPKCEASA-N 0 0 183.251 0.792 10 0 ACAERN Cn1cc([C@H]2NC(C)(C)CS2)nn1 306376849 345243819 /nfs/dbraw/zinc/24/38/19/345243819.db2.gz DGXMNPMBXPZPIM-ZETCQYMHSA-N 0 0 198.295 0.929 10 0 ACAERN Cn1cc([C@@H]2NC(C)(C)CS2)nn1 306376848 345243980 /nfs/dbraw/zinc/24/39/80/345243980.db2.gz DGXMNPMBXPZPIM-SSDOTTSWSA-N 0 0 198.295 0.929 10 0 ACAERN CCNC(=O)[C@@H]1OC[C@H]2CCC[C@H]21 306378340 345244756 /nfs/dbraw/zinc/24/47/56/345244756.db2.gz NGDDMFISIGWKOQ-IWSPIJDZSA-N 0 0 183.251 0.938 10 0 ACAERN COC(C)(C)[C@H]1CNC(=O)C1 306378685 345244816 /nfs/dbraw/zinc/24/48/16/345244816.db2.gz TWUAPEOHFZAQKE-ZCFIWIBFSA-N 0 0 157.213 0.548 10 0 ACAERN COC(C)(C)[C@@H]1CNC(=O)C1 306378684 345244832 /nfs/dbraw/zinc/24/48/32/345244832.db2.gz TWUAPEOHFZAQKE-LURJTMIESA-N 0 0 157.213 0.548 10 0 ACAERN OCC1(F)CN(c2ccccn2)C1 306378609 345244936 /nfs/dbraw/zinc/24/49/36/345244936.db2.gz OYOPOXNJBLUDSH-UHFFFAOYSA-N 0 0 182.198 0.602 10 0 ACAERN CCNC(=O)[C@@H]1OC[C@@H]2CCC[C@H]21 306378327 345244961 /nfs/dbraw/zinc/24/49/61/345244961.db2.gz NGDDMFISIGWKOQ-DJLDLDEBSA-N 0 0 183.251 0.938 10 0 ACAERN N#CNC(=O)c1occc1N 306378299 345244992 /nfs/dbraw/zinc/24/49/92/345244992.db2.gz OUJHTJGCGWPEOY-UHFFFAOYSA-N 0 0 151.125 0.073 10 0 ACAERN CCNC(=O)[C@@H]1OC[C@H]2CCC[C@@H]21 306378334 345245113 /nfs/dbraw/zinc/24/51/13/345245113.db2.gz NGDDMFISIGWKOQ-HRDYMLBCSA-N 0 0 183.251 0.938 10 0 ACAERN CCCNC(=O)Nc1cn(C)nn1 306378860 345245128 /nfs/dbraw/zinc/24/51/28/345245128.db2.gz NPIQFKOVHVSBHK-UHFFFAOYSA-N 0 0 183.215 0.347 10 0 ACAERN Nc1ccc(C(=O)N2CC2)c(O)c1 306379406 345245290 /nfs/dbraw/zinc/24/52/90/345245290.db2.gz PSNHTGNYEOVSPX-UHFFFAOYSA-N 0 0 178.191 0.430 10 0 ACAERN S=C1NCC2(CCC2)N1 306378968 345245299 /nfs/dbraw/zinc/24/52/99/345245299.db2.gz NSLQTRJEYKGJBH-UHFFFAOYSA-N 0 0 142.227 0.798 10 0 ACAERN O=C(NC1CCC1)c1cnon1 306379580 345245347 /nfs/dbraw/zinc/24/53/47/345245347.db2.gz ARWSFSCAWOQZIR-UHFFFAOYSA-N 0 0 167.168 0.352 10 0 ACAERN N[C@@]1(C(=O)c2ccc[nH]2)CCOC1 306379563 345245517 /nfs/dbraw/zinc/24/55/17/345245517.db2.gz ALESZRSHAWOLDE-VIFPVBQESA-N 0 0 180.207 0.315 10 0 ACAERN N[C@]1(C(=O)c2ccc[nH]2)CCOC1 306379562 345245677 /nfs/dbraw/zinc/24/56/77/345245677.db2.gz ALESZRSHAWOLDE-SECBINFHSA-N 0 0 180.207 0.315 10 0 ACAERN Cc1ncc([C@H]2NC(=O)[C@@H](C)N2)s1 306380239 345245915 /nfs/dbraw/zinc/24/59/15/345245915.db2.gz ALFFUCDCRZRUIA-CLZZGJSISA-N 0 0 197.263 0.558 10 0 ACAERN Cc1ncc([C@@H]2NC(=O)[C@H](C)N2)s1 306380244 345245935 /nfs/dbraw/zinc/24/59/35/345245935.db2.gz ALFFUCDCRZRUIA-FFWSUHOLSA-N 0 0 197.263 0.558 10 0 ACAERN O=CNc1nc(Cl)ncc1F 306380253 345245937 /nfs/dbraw/zinc/24/59/37/345245937.db2.gz SVNSQQVVJUQLSS-UHFFFAOYSA-N 0 0 175.550 0.837 10 0 ACAERN Cc1ncc([C@H]2NC(=O)[C@H](C)N2)s1 306380246 345245953 /nfs/dbraw/zinc/24/59/53/345245953.db2.gz ALFFUCDCRZRUIA-MHTLYPKNSA-N 0 0 197.263 0.558 10 0 ACAERN O=c1ccccn1Cc1ncc[nH]1 306379883 345245990 /nfs/dbraw/zinc/24/59/90/345245990.db2.gz JCPFHVJSQQYGAI-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN Cc1cc(N)n(Cc2csnn2)n1 306380495 345246276 /nfs/dbraw/zinc/24/62/76/345246276.db2.gz KEJQSIQNYKVODJ-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1ncc([C@@H]2NC(=O)[C@@H](C)N2)s1 306380242 345246281 /nfs/dbraw/zinc/24/62/81/345246281.db2.gz ALFFUCDCRZRUIA-FBCQKBJTSA-N 0 0 197.263 0.558 10 0 ACAERN Cc1cc(N)n(C[C@@H](C)O)n1 306381059 345246672 /nfs/dbraw/zinc/24/66/72/345246672.db2.gz KNAZTHFCTHNLSF-ZCFIWIBFSA-N 0 0 155.201 0.155 10 0 ACAERN Cc1cc(C=O)cc(S(N)(=O)=O)c1 306381169 345246678 /nfs/dbraw/zinc/24/66/78/345246678.db2.gz WWEGEQUMZCCHRT-UHFFFAOYSA-N 0 0 199.231 0.455 10 0 ACAERN Cc1cc(N)n(C[C@H](C)O)n1 306381058 345246862 /nfs/dbraw/zinc/24/68/62/345246862.db2.gz KNAZTHFCTHNLSF-LURJTMIESA-N 0 0 155.201 0.155 10 0 ACAERN Nc1nccc2c[nH]nc12 306381810 345247398 /nfs/dbraw/zinc/24/73/98/345247398.db2.gz AGBGVDJPDUIEFY-UHFFFAOYSA-N 0 0 134.142 0.492 10 0 ACAERN C[C@H](O)c1nc(-c2ncc[nH]2)n[nH]1 306382502 345247900 /nfs/dbraw/zinc/24/79/00/345247900.db2.gz ZROBKOZAJWMZMP-BYPYZUCNSA-N 0 0 179.183 0.248 10 0 ACAERN CC1(C)C[C@@H]1C(=O)Nc1cn[nH]n1 306382258 345247908 /nfs/dbraw/zinc/24/79/08/345247908.db2.gz 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/nfs/dbraw/zinc/24/91/08/345249108.db2.gz CEUOTUACRZZGGL-WPRPVWTQSA-N 0 0 194.234 0.272 10 0 ACAERN O=C(Nc1csnn1)NC1CC1 306383789 345249125 /nfs/dbraw/zinc/24/91/25/345249125.db2.gz QLNGWGASCMJWQT-UHFFFAOYSA-N 0 0 184.224 0.822 10 0 ACAERN Clc1ncc2n[nH]cc2n1 306383955 345249148 /nfs/dbraw/zinc/24/91/48/345249148.db2.gz VWGWCHLKNAXKIR-UHFFFAOYSA-N 0 0 154.560 0.958 10 0 ACAERN CN1C[C@H](F)C[C@H]1C(=O)NC1CC1 306384537 345249378 /nfs/dbraw/zinc/24/93/78/345249378.db2.gz WGARILWFDVCWNZ-SVRRBLITSA-N 0 0 186.230 0.307 10 0 ACAERN NC1=N[C@@H]([C@@H]2CCCSC2)CO1 306384728 345249413 /nfs/dbraw/zinc/24/94/13/345249413.db2.gz DDNUHTXHOLPXIH-RNFRBKRXSA-N 0 0 186.280 0.843 10 0 ACAERN NN1CCC[C@](O)(C(F)(F)F)CC1 306384195 345249419 /nfs/dbraw/zinc/24/94/19/345249419.db2.gz BUQCJORWZVVBEV-ZCFIWIBFSA-N 0 0 198.188 0.639 10 0 ACAERN Cc1nnc([C@H]2NCCO[C@H]2C)[nH]1 306384260 345249457 /nfs/dbraw/zinc/24/94/57/345249457.db2.gz CNXINKRDDSKFHH-FSPLSTOPSA-N 0 0 182.227 0.163 10 0 ACAERN 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/nfs/dbraw/zinc/37/26/12/345372612.db2.gz UELFTMSUCRCPAJ-UHFFFAOYSA-N 0 0 153.185 0.798 10 0 ACAERN COC(=O)N[C@H]1CCC(=O)N[C@@H]1C 306498414 345372637 /nfs/dbraw/zinc/37/26/37/345372637.db2.gz FMJSBABBULFEHQ-RITPCOANSA-N 0 0 186.211 0.010 10 0 ACAERN COC(=O)N[C@H]1CCC(=O)N[C@H]1C 306498415 345372660 /nfs/dbraw/zinc/37/26/60/345372660.db2.gz FMJSBABBULFEHQ-WDSKDSINSA-N 0 0 186.211 0.010 10 0 ACAERN COC(=O)N[C@@H]1CCC(=O)N[C@@H]1C 306498413 345372742 /nfs/dbraw/zinc/37/27/42/345372742.db2.gz FMJSBABBULFEHQ-PHDIDXHHSA-N 0 0 186.211 0.010 10 0 ACAERN COC(=O)N[C@@H]1CCC(=O)N[C@H]1C 306498412 345372790 /nfs/dbraw/zinc/37/27/90/345372790.db2.gz FMJSBABBULFEHQ-NTSWFWBYSA-N 0 0 186.211 0.010 10 0 ACAERN CCn1nc(C)cc1C(=O)N1CC1 306499023 345372805 /nfs/dbraw/zinc/37/28/05/345372805.db2.gz HGMKFMJJRDYNNX-UHFFFAOYSA-N 0 0 179.223 0.667 10 0 ACAERN Cc1cc(Cn2nncc2CO)on1 306499011 345372837 /nfs/dbraw/zinc/37/28/37/345372837.db2.gz HEYQKZHBPIVPSB-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN CCc1ncc([C@@H]2NCC(=O)N2)s1 306498656 345372847 /nfs/dbraw/zinc/37/28/47/345372847.db2.gz GBGIEMBJORFENE-MRVPVSSYSA-N 0 0 197.263 0.424 10 0 ACAERN Cc1noc(N[C@@H]2CCC[C@@H]2O)n1 306499103 345373080 /nfs/dbraw/zinc/37/30/80/345373080.db2.gz IAOIUJCDECISAV-RQJHMYQMSA-N 0 0 183.211 0.703 10 0 ACAERN Cc1ccoc1[C@H]1NCC(=O)N1C 306499064 345373093 /nfs/dbraw/zinc/37/30/93/345373093.db2.gz HTJHKYGKXWXVCL-VIFPVBQESA-N 0 0 180.207 0.648 10 0 ACAERN Cc1noc(N[C@@H]2CCC[C@H]2O)n1 306499102 345373097 /nfs/dbraw/zinc/37/30/97/345373097.db2.gz IAOIUJCDECISAV-RNFRBKRXSA-N 0 0 183.211 0.703 10 0 ACAERN Cc1noc(N[C@H]2CCC[C@H]2O)n1 306499101 345373102 /nfs/dbraw/zinc/37/31/02/345373102.db2.gz IAOIUJCDECISAV-NKWVEPMBSA-N 0 0 183.211 0.703 10 0 ACAERN Cc1ccoc1[C@@H]1NCC(=O)N1C 306499063 345373128 /nfs/dbraw/zinc/37/31/28/345373128.db2.gz HTJHKYGKXWXVCL-SECBINFHSA-N 0 0 180.207 0.648 10 0 ACAERN Cc1noc(N[C@H]2CCC[C@@H]2O)n1 306499100 345373144 /nfs/dbraw/zinc/37/31/44/345373144.db2.gz IAOIUJCDECISAV-BQBZGAKWSA-N 0 0 183.211 0.703 10 0 ACAERN CC(=O)NC[C@H](O)C(C)(C)C 306499655 345373298 /nfs/dbraw/zinc/37/32/98/345373298.db2.gz WGMMKOYKEQETME-ZETCQYMHSA-N 0 0 159.229 0.530 10 0 ACAERN CN1CC[C@H](n2ccc(Cl)n2)C1=O 306499796 345373301 /nfs/dbraw/zinc/37/33/01/345373301.db2.gz KTNHLXZIVVQQSO-LURJTMIESA-N 0 0 199.641 0.940 10 0 ACAERN CN1CC[C@@H](n2ccc(Cl)n2)C1=O 306499797 345373306 /nfs/dbraw/zinc/37/33/06/345373306.db2.gz KTNHLXZIVVQQSO-ZCFIWIBFSA-N 0 0 199.641 0.940 10 0 ACAERN CC(=O)NC[C@@H](O)C(C)(C)C 306499654 345373320 /nfs/dbraw/zinc/37/33/20/345373320.db2.gz WGMMKOYKEQETME-SSDOTTSWSA-N 0 0 159.229 0.530 10 0 ACAERN CC(=O)N1CC[C@H](n2ccc(N)n2)C1 306499728 345373344 /nfs/dbraw/zinc/37/33/44/345373344.db2.gz WSHJWVIHELHBCX-QMMMGPOBSA-N 0 0 194.238 0.259 10 0 ACAERN CN1CN(CC=C2CCC2)CC1=O 306499743 345373410 /nfs/dbraw/zinc/37/34/10/345373410.db2.gz KHSNJMSMWTVPHD-UHFFFAOYSA-N 0 0 180.251 0.828 10 0 ACAERN CNC(=S)N1CCC(=O)CC1 306499702 345373503 /nfs/dbraw/zinc/37/35/03/345373503.db2.gz WOLRXHCPAZXOKU-UHFFFAOYSA-N 0 0 172.253 0.156 10 0 ACAERN CC(=O)N1CC[C@@H](n2ccc(N)n2)C1 306499727 345373520 /nfs/dbraw/zinc/37/35/20/345373520.db2.gz WSHJWVIHELHBCX-MRVPVSSYSA-N 0 0 194.238 0.259 10 0 ACAERN CCc1nnc(-c2nc[nH]n2)o1 306500225 345373870 /nfs/dbraw/zinc/37/38/70/345373870.db2.gz XKOLVIUYLXTGHU-UHFFFAOYSA-N 0 0 165.156 0.417 10 0 ACAERN COCc1nnc(-c2nc[nH]n2)o1 306500070 345373874 /nfs/dbraw/zinc/37/38/74/345373874.db2.gz AEYWBSVTELQLHC-UHFFFAOYSA-N 0 0 181.155 0.001 10 0 ACAERN C[C@@H]1C[C@@]2(NC(=O)NC2=O)[C@@H]1C 306500270 345373917 /nfs/dbraw/zinc/37/39/17/345373917.db2.gz XPBKDHIOHUAYRD-OKMMGKLZSA-N 0 0 168.196 0.241 10 0 ACAERN CC[C@@]1(NC#N)CCOC1 306500455 345373994 /nfs/dbraw/zinc/37/39/94/345373994.db2.gz YDAMWGGORRBFPV-SSDOTTSWSA-N 0 0 140.186 0.626 10 0 ACAERN C[C@@H]1C[C@]2(NC(=O)NC2=O)[C@@H]1C 306500269 345374048 /nfs/dbraw/zinc/37/40/48/345374048.db2.gz XPBKDHIOHUAYRD-LRMHIPNDSA-N 0 0 168.196 0.241 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12NC(=O)NC2=O 306500267 345374127 /nfs/dbraw/zinc/37/41/27/345374127.db2.gz XPBKDHIOHUAYRD-FOHZUACHSA-N 0 0 168.196 0.241 10 0 ACAERN Cn1cnc(-c2ncc(F)c(N)n2)c1 306500117 345374208 /nfs/dbraw/zinc/37/42/08/345374208.db2.gz MHNKRGCVEMPBTD-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN O=C1NCC[C@H]1COC1CCOCC1 306500728 345374420 /nfs/dbraw/zinc/37/44/20/345374420.db2.gz OTKXSQUAWQCOPM-QMMMGPOBSA-N 0 0 199.250 0.318 10 0 ACAERN CON[C@H]1CCC[C@H]1OC 306500680 345374489 /nfs/dbraw/zinc/37/44/89/345374489.db2.gz YVKXEGMIIXFLIT-NKWVEPMBSA-N 0 0 145.202 0.705 10 0 ACAERN CON[C@@H]1CCC[C@H]1OC 306500681 345374560 /nfs/dbraw/zinc/37/45/60/345374560.db2.gz YVKXEGMIIXFLIT-RNFRBKRXSA-N 0 0 145.202 0.705 10 0 ACAERN CON[C@H]1CCC[C@@H]1OC 306500679 345374575 /nfs/dbraw/zinc/37/45/75/345374575.db2.gz YVKXEGMIIXFLIT-BQBZGAKWSA-N 0 0 145.202 0.705 10 0 ACAERN CNC(=O)CN(C)c1nc(C)cs1 306500768 345374627 /nfs/dbraw/zinc/37/46/27/345374627.db2.gz PHXUNIFUTKQHTK-UHFFFAOYSA-N 0 0 199.279 0.634 10 0 ACAERN Cn1ncc(CC(=O)[C@@H]2CC2(C)C)n1 306500588 345374672 /nfs/dbraw/zinc/37/46/72/345374672.db2.gz OKMHPODSXXVUSA-QMMMGPOBSA-N 0 0 193.250 0.973 10 0 ACAERN CC[C@]1(NC#N)CCOC1 306500456 345374677 /nfs/dbraw/zinc/37/46/77/345374677.db2.gz YDAMWGGORRBFPV-ZETCQYMHSA-N 0 0 140.186 0.626 10 0 ACAERN Cn1ncc(CC(=O)[C@H]2CC2(C)C)n1 306500587 345374697 /nfs/dbraw/zinc/37/46/97/345374697.db2.gz OKMHPODSXXVUSA-MRVPVSSYSA-N 0 0 193.250 0.973 10 0 ACAERN CON[C@@H]1CCC[C@@H]1OC 306500682 345374788 /nfs/dbraw/zinc/37/47/88/345374788.db2.gz YVKXEGMIIXFLIT-RQJHMYQMSA-N 0 0 145.202 0.705 10 0 ACAERN O=C1NCC[C@@H]1COC1CCOCC1 306500727 345374794 /nfs/dbraw/zinc/37/47/94/345374794.db2.gz OTKXSQUAWQCOPM-MRVPVSSYSA-N 0 0 199.250 0.318 10 0 ACAERN O=C(N[C@@H]1CCOC1=O)C1CCC1 306501374 345375050 /nfs/dbraw/zinc/37/50/50/345375050.db2.gz AATBXQSDZWZPKZ-SSDOTTSWSA-N 0 0 183.207 0.218 10 0 ACAERN Cn1nnc(Cn2ccc(Cl)n2)n1 306501235 345375157 /nfs/dbraw/zinc/37/51/57/345375157.db2.gz ZYLMBRKKRDXITH-UHFFFAOYSA-N 0 0 198.617 0.108 10 0 ACAERN Cc1nsc(N2CC(=O)N(C)C2)n1 306500966 345375357 /nfs/dbraw/zinc/37/53/57/345375357.db2.gz QDMMRICKLVEQQC-UHFFFAOYSA-N 0 0 198.251 0.082 10 0 ACAERN COCc1ncn(C)c1N 306501596 345375752 /nfs/dbraw/zinc/37/57/52/345375752.db2.gz AEZBHIMGKBJLSG-UHFFFAOYSA-N 0 0 141.174 0.149 10 0 ACAERN CCNC(=O)C1=COCCC1 306501731 345376008 /nfs/dbraw/zinc/37/60/08/345376008.db2.gz AHGYNFBXXLUTIH-UHFFFAOYSA-N 0 0 155.197 0.817 10 0 ACAERN CN(CC(C)(C)O)c1ccn(C)n1 306501909 345376056 /nfs/dbraw/zinc/37/60/56/345376056.db2.gz SHMROOHLBBEQSU-UHFFFAOYSA-N 0 0 183.255 0.627 10 0 ACAERN CNC(=O)CC(C)(F)F 306501879 345376090 /nfs/dbraw/zinc/37/60/90/345376090.db2.gz CPPRQLFPAMCTRW-UHFFFAOYSA-N 0 0 137.129 0.778 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC1(C)C 306502288 345376219 /nfs/dbraw/zinc/37/62/19/345376219.db2.gz ASHUZHWCSVESPI-LURJTMIESA-N 0 0 157.213 0.944 10 0 ACAERN CC(=O)c1cnnn1-c1cccnc1 306502532 345376260 /nfs/dbraw/zinc/37/62/60/345376260.db2.gz UFTNNNMLDUZOQS-UHFFFAOYSA-N 0 0 188.190 0.865 10 0 ACAERN CCc1nnc(CN2CCCO2)o1 306501953 345376381 /nfs/dbraw/zinc/37/63/81/345376381.db2.gz SOVZKCSLIJONFQ-UHFFFAOYSA-N 0 0 183.211 0.769 10 0 ACAERN COC(=O)C(C)(C)[C@H]1CC(=O)N1 306502183 345376464 /nfs/dbraw/zinc/37/64/64/345376464.db2.gz HCEIAJCSELFBAL-RXMQYKEDSA-N 0 0 171.196 0.074 10 0 ACAERN Cc1cc(NC[C@@H](C)O)nnc1C 306502258 345376506 /nfs/dbraw/zinc/37/65/06/345376506.db2.gz HFUAJEVSFMXCFU-SSDOTTSWSA-N 0 0 181.239 0.886 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1CCC1(C)C 306502290 345376560 /nfs/dbraw/zinc/37/65/60/345376560.db2.gz ASHUZHWCSVESPI-ZCFIWIBFSA-N 0 0 157.213 0.944 10 0 ACAERN COC(=O)C(C)(C)[C@@H]1CC(=O)N1 306502185 345376619 /nfs/dbraw/zinc/37/66/19/345376619.db2.gz HCEIAJCSELFBAL-YFKPBYRVSA-N 0 0 171.196 0.074 10 0 ACAERN C[C@H](O)c1cnnn1[C@@H]1CCCOC1 306502967 345376748 /nfs/dbraw/zinc/37/67/48/345376748.db2.gz ULYDCACMCBHJMR-JGVFFNPUSA-N 0 0 197.238 0.683 10 0 ACAERN NC(=O)c1cccc2c1OC(=O)C2 306502666 345376788 /nfs/dbraw/zinc/37/67/88/345376788.db2.gz DAQMOBPGFYILAS-UHFFFAOYSA-N 0 0 177.159 0.247 10 0 ACAERN C[C@H](O)c1cnnn1[C@H]1CCCOC1 306502968 345376844 /nfs/dbraw/zinc/37/68/44/345376844.db2.gz ULYDCACMCBHJMR-YUMQZZPRSA-N 0 0 197.238 0.683 10 0 ACAERN Cc1nc([C@@H]2NCC(=O)N2C)cs1 306502673 345376923 /nfs/dbraw/zinc/37/69/23/345376923.db2.gz DAXJJKPXERTYBD-MRVPVSSYSA-N 0 0 197.263 0.512 10 0 ACAERN Cc1nnc([C@@H]2CSC(=O)N2)o1 306503120 345376925 /nfs/dbraw/zinc/37/69/25/345376925.db2.gz HPKDEYDBPMOGAV-BYPYZUCNSA-N 0 0 185.208 0.876 10 0 ACAERN Cc1nc([C@H]2NCC(=O)N2C)cs1 306502674 345376928 /nfs/dbraw/zinc/37/69/28/345376928.db2.gz DAXJJKPXERTYBD-QMMMGPOBSA-N 0 0 197.263 0.512 10 0 ACAERN O=C([O-])[C@H](O)C[N@@H+]1CC2CCC1CC2 306503596 345377327 /nfs/dbraw/zinc/37/73/27/345377327.db2.gz WTHKMSKIFOSWAC-AMDVSUOASA-N 0 0 199.250 0.306 10 0 ACAERN Cc1cnoc1NC(=O)CN(C)C 306503292 345377333 /nfs/dbraw/zinc/37/73/33/345377333.db2.gz VTVSOPNROXKMMY-UHFFFAOYSA-N 0 0 183.211 0.483 10 0 ACAERN CCc1nsc(-n2nnnc2C)n1 306503349 345377378 /nfs/dbraw/zinc/37/73/78/345377378.db2.gz WAZFIVFFHPRHDM-UHFFFAOYSA-N 0 0 196.239 0.385 10 0 ACAERN CCn1cnc2nccnc2c1=O 306503262 345377433 /nfs/dbraw/zinc/37/74/33/345377433.db2.gz VNJZGUONHXEKCI-UHFFFAOYSA-N 0 0 176.179 0.206 10 0 ACAERN CC(C)C[C@H](C)N1C(=O)CNCC1=O 306503601 345377456 /nfs/dbraw/zinc/37/74/56/345377456.db2.gz WUGWTGAKPZKFFA-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN CONC(=S)NC1CC1 306503437 345377488 /nfs/dbraw/zinc/37/74/88/345377488.db2.gz PVMAMJJGEJTFDK-UHFFFAOYSA-N 0 0 146.215 0.174 10 0 ACAERN O=C([O-])[C@@H](O)C[N@@H+]1CC2CCC1CC2 306503597 345377516 /nfs/dbraw/zinc/37/75/16/345377516.db2.gz WTHKMSKIFOSWAC-HACHORDNSA-N 0 0 199.250 0.306 10 0 ACAERN CC(C)C[C@@H](C)N1C(=O)CNCC1=O 306503600 345377521 /nfs/dbraw/zinc/37/75/21/345377521.db2.gz WUGWTGAKPZKFFA-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN C[C@H]1CN(Cc2cnnn2C)[C@@H]1C 306503671 345377732 /nfs/dbraw/zinc/37/77/32/345377732.db2.gz QAWNHLCDMXAUTE-JGVFFNPUSA-N 0 0 180.255 0.655 10 0 ACAERN C[C@H](O)c1cnnn1Cc1ccco1 306504189 345377760 /nfs/dbraw/zinc/37/77/60/345377760.db2.gz YDRHQLRKNLFWRC-ZETCQYMHSA-N 0 0 193.206 0.973 10 0 ACAERN C[C@H]1[C@H](C)CN1Cc1cnnn1C 306503672 345377846 /nfs/dbraw/zinc/37/78/46/345377846.db2.gz QAWNHLCDMXAUTE-SFYZADRCSA-N 0 0 180.255 0.655 10 0 ACAERN CC(C)N1C(=O)CNC1(C)C 306503660 345377852 /nfs/dbraw/zinc/37/78/52/345377852.db2.gz PYZSHGLBEDFOMY-UHFFFAOYSA-N 0 0 156.229 0.563 10 0 ACAERN Cc1cccn(Cc2cn[nH]c2)c1=O 306503912 345377929 /nfs/dbraw/zinc/37/79/29/345377929.db2.gz XQFPGHFWXCMGRP-UHFFFAOYSA-N 0 0 189.218 0.928 10 0 ACAERN O=C1CCN(C/C=C/Cl)CCN1 306503686 345378040 /nfs/dbraw/zinc/37/80/40/345378040.db2.gz QBYRHDDGMXKQRP-HNQUOIGGSA-N 0 0 188.658 0.561 10 0 ACAERN CN(C#N)C(=O)C1=CCOCC1 306504736 345378479 /nfs/dbraw/zinc/37/84/79/345378479.db2.gz RJVJNKWXXQTCIT-UHFFFAOYSA-N 0 0 166.180 0.273 10 0 ACAERN C[C@H](O)c1cnnn1[C@@H]1CCC[C@H]1O 306504230 345378315 /nfs/dbraw/zinc/37/83/15/345378315.db2.gz YMDXRZYGVHCCKM-LKEWCRSYSA-N 0 0 197.238 0.417 10 0 ACAERN CCn1c(=O)c2cccnc2n1C 306504236 345378318 /nfs/dbraw/zinc/37/83/18/345378318.db2.gz YNBRPOHGEAVZDP-UHFFFAOYSA-N 0 0 177.207 0.755 10 0 ACAERN C[C@H](O)c1cnnn1[C@H]1CCC[C@@H]1O 306504232 345378470 /nfs/dbraw/zinc/37/84/70/345378470.db2.gz YMDXRZYGVHCCKM-ZKWXMUAHSA-N 0 0 197.238 0.417 10 0 ACAERN C[C@H](NC(=O)C1CC1)[C@@H](C)O 306504412 345378493 /nfs/dbraw/zinc/37/84/93/345378493.db2.gz RFYQXWQGXIYGLB-NTSWFWBYSA-N 0 0 157.213 0.282 10 0 ACAERN COc1cnc([C@@H]2CCOC2)[nH]c1=O 306504441 345378558 /nfs/dbraw/zinc/37/85/58/345378558.db2.gz YZNNHNPILGPKSE-ZCFIWIBFSA-N 0 0 196.206 0.695 10 0 ACAERN C[C@H](O)c1cnnn1[C@@H]1CCC[C@@H]1O 306504231 345378561 /nfs/dbraw/zinc/37/85/61/345378561.db2.gz YMDXRZYGVHCCKM-OOZYFLPDSA-N 0 0 197.238 0.417 10 0 ACAERN CN(C)C(=O)Cc1ccc(F)cn1 306504434 345378573 /nfs/dbraw/zinc/37/85/73/345378573.db2.gz YXDDGMCDBMXPPA-UHFFFAOYSA-N 0 0 182.198 0.851 10 0 ACAERN COc1cnc([C@H]2CCOC2)[nH]c1=O 306504440 345378579 /nfs/dbraw/zinc/37/85/79/345378579.db2.gz YZNNHNPILGPKSE-LURJTMIESA-N 0 0 196.206 0.695 10 0 ACAERN CCON1CCC(=O)C[C@@H]1C 306504432 345378591 /nfs/dbraw/zinc/37/85/91/345378591.db2.gz YVWVSHQPOMECMK-ZETCQYMHSA-N 0 0 157.213 0.991 10 0 ACAERN CN(C)CC(=O)Nc1cnoc1 306504357 345378600 /nfs/dbraw/zinc/37/86/00/345378600.db2.gz QWYUILLORQKBLF-UHFFFAOYSA-N 0 0 169.184 0.175 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)C1CC1 306504414 345378608 /nfs/dbraw/zinc/37/86/08/345378608.db2.gz RFYQXWQGXIYGLB-RITPCOANSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)C1CC1 306504413 345378633 /nfs/dbraw/zinc/37/86/33/345378633.db2.gz RFYQXWQGXIYGLB-PHDIDXHHSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@H](O)c1cnnn1[C@H]1CCC[C@H]1O 306504229 345378660 /nfs/dbraw/zinc/37/86/60/345378660.db2.gz YMDXRZYGVHCCKM-ACLDMZEESA-N 0 0 197.238 0.417 10 0 ACAERN C[C@@H]1CC[C@]12[NH2+][C@@H](C(=O)[O-])CS2 306504394 345378691 /nfs/dbraw/zinc/37/86/91/345378691.db2.gz RDNHEOQXWZRUIR-ATRFCDNQSA-N 0 0 187.264 0.902 10 0 ACAERN CCON1CCC(=O)C[C@H]1C 306504431 345378716 /nfs/dbraw/zinc/37/87/16/345378716.db2.gz YVWVSHQPOMECMK-SSDOTTSWSA-N 0 0 157.213 0.991 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)C1CC1 306504415 345378718 /nfs/dbraw/zinc/37/87/18/345378718.db2.gz RFYQXWQGXIYGLB-WDSKDSINSA-N 0 0 157.213 0.282 10 0 ACAERN O=c1ccn(CCn2cncn2)cc1 306504556 345378719 /nfs/dbraw/zinc/37/87/19/345378719.db2.gz ZYRXZMASIADLJT-UHFFFAOYSA-N 0 0 190.206 0.140 10 0 ACAERN C[C@H](O)C(=O)N1[C@H](C)COC[C@H]1C 306505164 345379028 /nfs/dbraw/zinc/37/90/28/345379028.db2.gz SFMDJUZHCOQKBN-PRJMDXOYSA-N 0 0 187.239 0.003 10 0 ACAERN COc1ccnc(N2CCSC2)n1 306504908 345379056 /nfs/dbraw/zinc/37/90/56/345379056.db2.gz RSFXEAAOBTVLPG-UHFFFAOYSA-N 0 0 197.263 0.996 10 0 ACAERN Cc1nnc(Cc2cc[nH]n2)o1 306505054 345379061 /nfs/dbraw/zinc/37/90/61/345379061.db2.gz DWVWMHCNPFIVEI-UHFFFAOYSA-N 0 0 164.168 0.692 10 0 ACAERN Cc1nc(C2=NCCCN2)co1 306505662 345379073 /nfs/dbraw/zinc/37/90/73/345379073.db2.gz UDKXAVWVZTUOIW-UHFFFAOYSA-N 0 0 165.196 0.723 10 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/nfs/dbraw/zinc/37/94/87/345379487.db2.gz UTGMQJOSRITTQE-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN CC(=O)C(=O)N1[C@@H](C)COC[C@@H]1C 306505957 345379542 /nfs/dbraw/zinc/37/95/42/345379542.db2.gz GEMBXQLLMYNYQD-BQBZGAKWSA-N 0 0 185.223 0.211 10 0 ACAERN CC[C@@]1(C(C)C)NCC(=O)NC1=O 306506596 345379566 /nfs/dbraw/zinc/37/95/66/345379566.db2.gz HBGKLPVCLAIPPF-VIFPVBQESA-N 0 0 184.239 0.037 10 0 ACAERN CNC(=O)N1CCOCC[C@H]1C 306505829 345379580 /nfs/dbraw/zinc/37/95/80/345379580.db2.gz FWICQELXKYPRKR-SSDOTTSWSA-N 0 0 172.228 0.437 10 0 ACAERN CNC(=O)[C@H](C)Nc1nc(C)co1 306506516 345379584 /nfs/dbraw/zinc/37/95/84/345379584.db2.gz GTMLNVDQIJXMDK-LURJTMIESA-N 0 0 183.211 0.529 10 0 ACAERN Cc1ncccc1[C@H]1NCC(=O)N1 306506254 345379639 /nfs/dbraw/zinc/37/96/39/345379639.db2.gz GRUJRSAEKPKREN-VIFPVBQESA-N 0 0 177.207 0.108 10 0 ACAERN Cc1ncccc1[C@@H]1NCC(=O)N1 306506253 345379657 /nfs/dbraw/zinc/37/96/57/345379657.db2.gz GRUJRSAEKPKREN-SECBINFHSA-N 0 0 177.207 0.108 10 0 ACAERN CC[C@]1(C(C)C)NCC(=O)NC1=O 306506595 345379677 /nfs/dbraw/zinc/37/96/77/345379677.db2.gz HBGKLPVCLAIPPF-SECBINFHSA-N 0 0 184.239 0.037 10 0 ACAERN CC(=O)C(=O)N1[C@H](C)COC[C@H]1C 306505961 345379710 /nfs/dbraw/zinc/37/97/10/345379710.db2.gz GEMBXQLLMYNYQD-RNFRBKRXSA-N 0 0 185.223 0.211 10 0 ACAERN CNC(=O)N1CC(C)(C)C[C@@H]1CO 306506365 345379720 /nfs/dbraw/zinc/37/97/20/345379720.db2.gz VGCQYHPDVUAPKM-SSDOTTSWSA-N 0 0 186.255 0.419 10 0 ACAERN C[C@H]1C(=O)NCCN1C(F)(F)F 306506159 345379729 /nfs/dbraw/zinc/37/97/29/345379729.db2.gz GHPNARVVEOPPRF-BYPYZUCNSA-N 0 0 182.145 0.327 10 0 ACAERN Nc1ncn(C2CCC(O)CC2)n1 306506568 345379772 /nfs/dbraw/zinc/37/97/72/345379772.db2.gz GXSGMAASEGFHFW-UHFFFAOYSA-N 0 0 182.227 0.336 10 0 ACAERN CCCc1ncc(NC(N)=O)cn1 306505831 345379813 /nfs/dbraw/zinc/37/98/13/345379813.db2.gz UNFYAVQDEORJPV-UHFFFAOYSA-N 0 0 180.211 0.920 10 0 ACAERN C[C@@H]1C(=O)NCCN1C(F)(F)F 306506161 345379830 /nfs/dbraw/zinc/37/98/30/345379830.db2.gz GHPNARVVEOPPRF-SCSAIBSYSA-N 0 0 182.145 0.327 10 0 ACAERN CNC(=O)N1CCOCC[C@@H]1C 306505830 345379864 /nfs/dbraw/zinc/37/98/64/345379864.db2.gz FWICQELXKYPRKR-ZETCQYMHSA-N 0 0 172.228 0.437 10 0 ACAERN CNC(=S)N[C@@H]1CC[C@@H]1SC 306507128 345380282 /nfs/dbraw/zinc/38/02/82/345380282.db2.gz XCWLTNGVRBNFLQ-RITPCOANSA-N 0 0 190.337 0.974 10 0 ACAERN CNC(=S)N[C@H]1CC[C@H]1SC 306507126 345380353 /nfs/dbraw/zinc/38/03/53/345380353.db2.gz XCWLTNGVRBNFLQ-NTSWFWBYSA-N 0 0 190.337 0.974 10 0 ACAERN CNC(=S)N[C@H]1CC[C@@H]1SC 306507129 345380380 /nfs/dbraw/zinc/38/03/80/345380380.db2.gz XCWLTNGVRBNFLQ-WDSKDSINSA-N 0 0 190.337 0.974 10 0 ACAERN CC(C)[C@]1(C)NCC(=O)N1C1CC1 306507587 345380633 /nfs/dbraw/zinc/38/06/33/345380633.db2.gz YJIFZGFCZDMTOL-SNVBAGLBSA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)[C@@]1(C)NCC(=O)N1C1CC1 306507586 345380638 /nfs/dbraw/zinc/38/06/38/345380638.db2.gz YJIFZGFCZDMTOL-JTQLQIEISA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NC(=O)N([C@@H]2C[C@H]2C)C1=O 306508435 345381025 /nfs/dbraw/zinc/38/10/25/345381025.db2.gz APAUWMOQRMPQRK-NGJCXOISSA-N 0 0 168.196 0.335 10 0 ACAERN C[NH2+]Cc1[nH]ccc1C(=O)[O-] 306508323 345381081 /nfs/dbraw/zinc/38/10/81/345381081.db2.gz ANIHAHNIUUJFKF-UHFFFAOYSA-N 0 0 154.169 0.432 10 0 ACAERN C[C@@H]1NC(=O)N([C@H]2C[C@@H]2C)C1=O 306508438 345381099 /nfs/dbraw/zinc/38/10/99/345381099.db2.gz APAUWMOQRMPQRK-ZLUOBGJFSA-N 0 0 168.196 0.335 10 0 ACAERN C[C@@H]1NC(=O)N([C@H]2C[C@H]2C)C1=O 306508436 345381130 /nfs/dbraw/zinc/38/11/30/345381130.db2.gz APAUWMOQRMPQRK-SRQIZXRXSA-N 0 0 168.196 0.335 10 0 ACAERN CC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@H]21 306508677 345381140 /nfs/dbraw/zinc/38/11/40/345381140.db2.gz IMPWJGQCUKNJEU-FMCRUOTFSA-N 0 0 191.177 0.403 10 0 ACAERN C[C@@H]1NC(=O)N([C@@H]2C[C@@H]2C)C1=O 306508432 345381149 /nfs/dbraw/zinc/38/11/49/345381149.db2.gz APAUWMOQRMPQRK-HCWXCVPCSA-N 0 0 168.196 0.335 10 0 ACAERN CN(C)c1ncncc1NC(N)=O 306508443 345381158 /nfs/dbraw/zinc/38/11/58/345381158.db2.gz APMNGEKYWTZREG-UHFFFAOYSA-N 0 0 181.199 0.033 10 0 ACAERN C[C@H]1CCN1C(=O)N[C@H]1CCOC1 306508805 345381394 /nfs/dbraw/zinc/38/13/94/345381394.db2.gz BBRCGAMMULYMHC-YUMQZZPRSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@H]1O 306509456 345381431 /nfs/dbraw/zinc/38/14/31/345381431.db2.gz JJLIEBLIOYXXKB-RYPBNFRJSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@H]1CCN1C(=O)N[C@H]1CCOC1 306508804 345381499 /nfs/dbraw/zinc/38/14/99/345381499.db2.gz BBRCGAMMULYMHC-SFYZADRCSA-N 0 0 184.239 0.579 10 0 ACAERN CN(C)c1ccc(NC(N)=O)nc1 306509155 345381516 /nfs/dbraw/zinc/38/15/16/345381516.db2.gz JFESXPMZPBNFBJ-UHFFFAOYSA-N 0 0 180.211 0.638 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1O 306509457 345381535 /nfs/dbraw/zinc/38/15/35/345381535.db2.gz JJLIEBLIOYXXKB-XAVMHZPKSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@H]1CCN1C(=O)N[C@@H]1CCOC1 306508802 345381561 /nfs/dbraw/zinc/38/15/61/345381561.db2.gz BBRCGAMMULYMHC-HTQZYQBOSA-N 0 0 184.239 0.579 10 0 ACAERN c1ncc2nncn2c1NC1CC1 306509068 345381576 /nfs/dbraw/zinc/38/15/76/345381576.db2.gz JDFUWKLWDCRZFK-UHFFFAOYSA-N 0 0 175.195 0.699 10 0 ACAERN C[C@H]1CCN1C(=O)N[C@@H]1CCOC1 306508803 345381744 /nfs/dbraw/zinc/38/17/44/345381744.db2.gz BBRCGAMMULYMHC-JGVFFNPUSA-N 0 0 184.239 0.579 10 0 ACAERN Nc1cnc(Cl)nc1N1CCC1 306510109 345381902 /nfs/dbraw/zinc/38/19/02/345381902.db2.gz COMPMOSKGHYSRD-UHFFFAOYSA-N 0 0 184.630 0.922 10 0 ACAERN CNC(=O)[C@@H]1CCCC[N@@H+]1C1CC1 306509823 345381917 /nfs/dbraw/zinc/38/19/17/345381917.db2.gz JWRAHXDRXNNRRL-VIFPVBQESA-N 0 0 182.267 0.749 10 0 ACAERN CCc1nc(C)ncc1C(=O)NC 306509980 345381926 /nfs/dbraw/zinc/38/19/26/345381926.db2.gz KDWWLBULYWRSNP-UHFFFAOYSA-N 0 0 179.223 0.707 10 0 ACAERN C/C=C(/C)C(=O)NC[C@H](C)O 306510310 345381976 /nfs/dbraw/zinc/38/19/76/345381976.db2.gz CYZLUPGBJOHTFS-NGAMADIESA-N 0 0 157.213 0.450 10 0 ACAERN C/C=C(/C)C(=O)NC[C@@H](C)O 306510309 345382023 /nfs/dbraw/zinc/38/20/23/345382023.db2.gz CYZLUPGBJOHTFS-FXXDRWHHSA-N 0 0 157.213 0.450 10 0 ACAERN CNC(=O)[C@H]1CCCC[N@@H+]1C1CC1 306509822 345382064 /nfs/dbraw/zinc/38/20/64/345382064.db2.gz JWRAHXDRXNNRRL-SECBINFHSA-N 0 0 182.267 0.749 10 0 ACAERN CON(C)Cc1ncc[nH]1 306510110 345382146 /nfs/dbraw/zinc/38/21/46/345382146.db2.gz CONALADFUYTMNM-UHFFFAOYSA-N 0 0 141.174 0.403 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@]1(C)CCOC1 306510019 345382207 /nfs/dbraw/zinc/38/22/07/345382207.db2.gz KHQUEWNWXOUQDT-NQMVMOMDSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@]1(C)CCOC1 306510018 345382303 /nfs/dbraw/zinc/38/23/03/345382303.db2.gz KHQUEWNWXOUQDT-MRTMQBJTSA-N 0 0 183.251 0.938 10 0 ACAERN CSC1(CNN)CC1 306510717 345382599 /nfs/dbraw/zinc/38/25/99/345382599.db2.gz DHHHCDHCWRTRTH-UHFFFAOYSA-N 0 0 132.232 0.345 10 0 ACAERN Cc1nn[nH]c1C(=O)N[C@@H]1C[C@H]1C 306510787 345382624 /nfs/dbraw/zinc/38/26/24/345382624.db2.gz LOBSJESUCYYTHG-INEUFUBQSA-N 0 0 180.211 0.251 10 0 ACAERN CNC(=O)/C=C/c1ccncn1 306510800 345382802 /nfs/dbraw/zinc/38/28/02/345382802.db2.gz LPGRFQFZKXMKBC-NSCUHMNNSA-N 0 0 163.180 0.236 10 0 ACAERN CCc1nnc(-c2cn[nH]n2)o1 306511022 345382817 /nfs/dbraw/zinc/38/28/17/345382817.db2.gz MDOUIDRJYZJHPR-UHFFFAOYSA-N 0 0 165.156 0.417 10 0 ACAERN O=C(Nc1ncc[nH]1)c1cocn1 306511071 345382855 /nfs/dbraw/zinc/38/28/55/345382855.db2.gz MHRLCMOBGUMPBB-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN O=C1CCNC(=O)N1C/C=C/Cl 306510726 345382941 /nfs/dbraw/zinc/38/29/41/345382941.db2.gz DIENVPYVQMSGQB-HNQUOIGGSA-N 0 0 188.614 0.681 10 0 ACAERN CC[C@@]1(C)NCC(=O)N1C1CC1 306511760 345383275 /nfs/dbraw/zinc/38/32/75/345383275.db2.gz NXLRPYCCPRMXQS-VIFPVBQESA-N 0 0 168.240 0.707 10 0 ACAERN CC[C@]1(C)NCC(=O)N1C1CC1 306511759 345383403 /nfs/dbraw/zinc/38/34/03/345383403.db2.gz NXLRPYCCPRMXQS-SECBINFHSA-N 0 0 168.240 0.707 10 0 ACAERN CC(C)N1CCCc2[nH]nnc21 306511520 345383415 /nfs/dbraw/zinc/38/34/15/345383415.db2.gz NIWIWANCDIEEAU-UHFFFAOYSA-N 0 0 166.228 0.966 10 0 ACAERN CC[C@@H](C)[C@]1(C)NC(=O)CN1C 306537637 345411074 /nfs/dbraw/zinc/41/10/74/345411074.db2.gz RKAQZMMYIWJFSB-VXNVDRBHSA-N 0 0 170.256 0.810 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)NCCO 306512726 345383932 /nfs/dbraw/zinc/38/39/32/345383932.db2.gz QJLXBWDYSRRWSW-BQBZGAKWSA-N 0 0 172.228 0.076 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)NCCO 306512727 345383920 /nfs/dbraw/zinc/38/39/20/345383920.db2.gz QJLXBWDYSRRWSW-NKWVEPMBSA-N 0 0 172.228 0.076 10 0 ACAERN C[C@@H]1NC(=O)N(CC(F)F)C1=O 306512221 345383923 /nfs/dbraw/zinc/38/39/23/345383923.db2.gz PCUBAZFQDWUYMS-VKHMYHEASA-N 0 0 178.138 0.192 10 0 ACAERN CSc1cncc(C(N)=O)n1 306512503 345383942 /nfs/dbraw/zinc/38/39/42/345383942.db2.gz QANHTSYPQAWRSH-UHFFFAOYSA-N 0 0 169.209 0.297 10 0 ACAERN Cn1cc(C(=O)c2cn[nH]c2)cn1 306512491 345383947 /nfs/dbraw/zinc/38/39/47/345383947.db2.gz PYVXVZSTPSKAKA-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN Cc1nnc(CN2CC[C@@H]3C[C@@H]32)[nH]1 306512157 345383953 /nfs/dbraw/zinc/38/39/53/345383953.db2.gz OYQWTSXISIADIM-SFYZADRCSA-N 0 0 178.239 0.707 10 0 ACAERN CCN1CC(Nc2cnccn2)C1 306512468 345383957 /nfs/dbraw/zinc/38/39/57/345383957.db2.gz PWHYMQADLQZAIJ-UHFFFAOYSA-N 0 0 178.239 0.593 10 0 ACAERN Cc1nnc(CN2CC[C@H]3C[C@H]32)[nH]1 306512156 345383959 /nfs/dbraw/zinc/38/39/59/345383959.db2.gz OYQWTSXISIADIM-JGVFFNPUSA-N 0 0 178.239 0.707 10 0 ACAERN CN(C(=O)C1CC1)c1cccnn1 306513347 345384159 /nfs/dbraw/zinc/38/41/59/345384159.db2.gz AGYSTHHDUAMFMG-UHFFFAOYSA-N 0 0 177.207 0.849 10 0 ACAERN C[C@H]1CN(c2ccc(N)cn2)C[C@H]1O 306513445 345384206 /nfs/dbraw/zinc/38/42/06/345384206.db2.gz ALIJYFRUBZQAED-IONNQARKSA-N 0 0 193.250 0.481 10 0 ACAERN C[C@H]1CN(c2ccc(N)cn2)C[C@@H]1O 306513443 345384210 /nfs/dbraw/zinc/38/42/10/345384210.db2.gz ALIJYFRUBZQAED-CBAPKCEASA-N 0 0 193.250 0.481 10 0 ACAERN C[C@@H]1CN(c2ccc(N)cn2)C[C@@H]1O 306513442 345384213 /nfs/dbraw/zinc/38/42/13/345384213.db2.gz ALIJYFRUBZQAED-APPZFPTMSA-N 0 0 193.250 0.481 10 0 ACAERN CC(C)NC(=O)[C@@H]1[C@H]2CCO[C@H]21 306513110 345384218 /nfs/dbraw/zinc/38/42/18/345384218.db2.gz RTGMAJCCYCSXNG-BWZBUEFSSA-N 0 0 169.224 0.546 10 0 ACAERN CC(C)NC(=O)[C@@H]1[C@@H]2CCO[C@@H]21 306513112 345384232 /nfs/dbraw/zinc/38/42/32/345384232.db2.gz RTGMAJCCYCSXNG-RNJXMRFFSA-N 0 0 169.224 0.546 10 0 ACAERN C[C@@H]1CN(c2ccc(N)cn2)C[C@H]1O 306513447 345384339 /nfs/dbraw/zinc/38/43/39/345384339.db2.gz ALIJYFRUBZQAED-VXNVDRBHSA-N 0 0 193.250 0.481 10 0 ACAERN OCc1csc(Cn2cncn2)n1 306513487 345384482 /nfs/dbraw/zinc/38/44/82/345384482.db2.gz ANGKTYFSDURCRA-UHFFFAOYSA-N 0 0 196.235 0.275 10 0 ACAERN CC1(C)CN(Cc2ncno2)C[C@H]1O 306513956 345384685 /nfs/dbraw/zinc/38/46/85/345384685.db2.gz BFINXNQUOVFIHM-SSDOTTSWSA-N 0 0 197.238 0.272 10 0 ACAERN O=C(N[C@@H]1CC[C@H](F)C1)C1COC1 306513846 345384704 /nfs/dbraw/zinc/38/47/04/345384704.db2.gz SUKKCPSIIVPQOY-JGVFFNPUSA-N 0 0 187.214 0.640 10 0 ACAERN CC(C)[C@@H](C)NC(=O)[C@H](C)O 306513598 345384722 /nfs/dbraw/zinc/38/47/22/345384722.db2.gz SKDOHZYHHUBDDA-RQJHMYQMSA-N 0 0 159.229 0.528 10 0 ACAERN O=C1CN=C(CCC2CC2)N1 306513735 345384746 /nfs/dbraw/zinc/38/47/46/345384746.db2.gz AXYPHTYWYHLGTM-UHFFFAOYSA-N 0 0 152.197 0.705 10 0 ACAERN O=C(N[C@H]1CC[C@@H](F)C1)C1COC1 306513847 345384755 /nfs/dbraw/zinc/38/47/55/345384755.db2.gz SUKKCPSIIVPQOY-SFYZADRCSA-N 0 0 187.214 0.640 10 0 ACAERN O=C(N[C@@H]1CC[C@@H](F)C1)C1COC1 306513845 345384763 /nfs/dbraw/zinc/38/47/63/345384763.db2.gz SUKKCPSIIVPQOY-HTQZYQBOSA-N 0 0 187.214 0.640 10 0 ACAERN Cc1nc(CN2C[C@@H](O)C[C@@H]2C)co1 306513936 345384827 /nfs/dbraw/zinc/38/48/27/345384827.db2.gz BCUVNNYHJGLCOO-XVKPBYJWSA-N 0 0 196.250 0.938 10 0 ACAERN CC1(C)CN(Cc2ncno2)C[C@@H]1O 306513957 345384836 /nfs/dbraw/zinc/38/48/36/345384836.db2.gz BFINXNQUOVFIHM-ZETCQYMHSA-N 0 0 197.238 0.272 10 0 ACAERN Cc1nc(CN2C[C@H](O)C[C@H]2C)co1 306513933 345384844 /nfs/dbraw/zinc/38/48/44/345384844.db2.gz BCUVNNYHJGLCOO-GMSGAONNSA-N 0 0 196.250 0.938 10 0 ACAERN CC[C@H](O)Cn1cnc(C)c(C)c1=O 306513952 345384855 /nfs/dbraw/zinc/38/48/55/345384855.db2.gz BEOKGGZZWVZEDR-VIFPVBQESA-N 0 0 196.250 0.631 10 0 ACAERN CC(C)[C@H](C)NC(=O)[C@@H](C)O 306513596 345384862 /nfs/dbraw/zinc/38/48/62/345384862.db2.gz SKDOHZYHHUBDDA-NKWVEPMBSA-N 0 0 159.229 0.528 10 0 ACAERN Cc1nc(CN2C[C@H](O)C[C@@H]2C)co1 306513934 345384898 /nfs/dbraw/zinc/38/48/98/345384898.db2.gz BCUVNNYHJGLCOO-OIBJUYFYSA-N 0 0 196.250 0.938 10 0 ACAERN CC(C)[C@@H](C)NC(=O)[C@@H](C)O 306513597 345384935 /nfs/dbraw/zinc/38/49/35/345384935.db2.gz SKDOHZYHHUBDDA-RNFRBKRXSA-N 0 0 159.229 0.528 10 0 ACAERN O=C(N[C@H]1CC[C@H](F)C1)C1COC1 306513848 345384940 /nfs/dbraw/zinc/38/49/40/345384940.db2.gz SUKKCPSIIVPQOY-YUMQZZPRSA-N 0 0 187.214 0.640 10 0 ACAERN CC(C)[C@H](C)NC(=O)[C@H](C)O 306513595 345384946 /nfs/dbraw/zinc/38/49/46/345384946.db2.gz SKDOHZYHHUBDDA-BQBZGAKWSA-N 0 0 159.229 0.528 10 0 ACAERN Cc1nc(CN2C[C@@H](O)C[C@H]2C)co1 306513935 345384995 /nfs/dbraw/zinc/38/49/95/345384995.db2.gz BCUVNNYHJGLCOO-XCBNKYQSSA-N 0 0 196.250 0.938 10 0 ACAERN CCn1ccnc1Cn1cc[nH]c1=O 306514947 345385734 /nfs/dbraw/zinc/38/57/34/345385734.db2.gz BTIRULQHVXRFTF-UHFFFAOYSA-N 0 0 192.222 0.441 10 0 ACAERN CNC(=O)c1cc(NOC)ccn1 306514849 345385802 /nfs/dbraw/zinc/38/58/02/345385802.db2.gz VGNHLHRRNKNFGW-UHFFFAOYSA-N 0 0 181.195 0.415 10 0 ACAERN Cc1c(N)ccnc1C[S@@](C)=O 306515077 345385890 /nfs/dbraw/zinc/38/58/90/345385890.db2.gz CFGBFFCKYIZIBB-GFCCVEGCSA-N 0 0 184.264 0.851 10 0 ACAERN Cc1c(N)ccnc1C[S@](C)=O 306515078 345385915 /nfs/dbraw/zinc/38/59/15/345385915.db2.gz CFGBFFCKYIZIBB-LBPRGKRZSA-N 0 0 184.264 0.851 10 0 ACAERN COC[C@H]1NC(=O)C12CCC2 306515202 345385977 /nfs/dbraw/zinc/38/59/77/345385977.db2.gz VTFGVXXMBHEOGH-ZCFIWIBFSA-N 0 0 155.197 0.302 10 0 ACAERN COC[C@@H]1NC(=O)C12CCC2 306515201 345386016 /nfs/dbraw/zinc/38/60/16/345386016.db2.gz VTFGVXXMBHEOGH-LURJTMIESA-N 0 0 155.197 0.302 10 0 ACAERN CC1(C(=O)Nc2ncc[nH]2)COC1 306515215 345386028 /nfs/dbraw/zinc/38/60/28/345386028.db2.gz VUFCCBAHGSSSJX-UHFFFAOYSA-N 0 0 181.195 0.385 10 0 ACAERN O=C1CCCCN1N[C@@H]1CCOC1 306514906 345386095 /nfs/dbraw/zinc/38/60/95/345386095.db2.gz BNGRUZDPFUODTQ-MRVPVSSYSA-N 0 0 184.239 0.292 10 0 ACAERN O=C1CCCCN1N[C@H]1CCOC1 306514907 345386147 /nfs/dbraw/zinc/38/61/47/345386147.db2.gz BNGRUZDPFUODTQ-QMMMGPOBSA-N 0 0 184.239 0.292 10 0 ACAERN O=C1NC2(CC2)C(=O)N1CC(F)F 306515482 345386320 /nfs/dbraw/zinc/38/63/20/345386320.db2.gz DJLLEAHTKHWARO-UHFFFAOYSA-N 0 0 190.149 0.336 10 0 ACAERN COc1cc(C)cc(CO)n1 306515651 345386487 /nfs/dbraw/zinc/38/64/87/345386487.db2.gz FATRYTLLTAMZNY-UHFFFAOYSA-N 0 0 153.181 0.891 10 0 ACAERN CC[C@H]1C[C@H]1C1N=NC(=S)N1N 306516092 345386895 /nfs/dbraw/zinc/38/68/95/345386895.db2.gz ATNKYPFZKGZHRE-CRCLSJGQSA-N 0 0 184.268 0.794 10 0 ACAERN NC(=O)[C@H]1CCCc2nccn21 306515993 345386933 /nfs/dbraw/zinc/38/69/33/345386933.db2.gz XHQJIGLHGRIFBW-ZCFIWIBFSA-N 0 0 165.196 0.246 10 0 ACAERN Cc1c[nH]nc1NC(=O)[C@H](C)O 306515803 345386937 /nfs/dbraw/zinc/38/69/37/345386937.db2.gz XASTXKGISCLZBF-YFKPBYRVSA-N 0 0 169.184 0.037 10 0 ACAERN NC(=O)NCC1(F)CCC1 306515944 345386938 /nfs/dbraw/zinc/38/69/38/345386938.db2.gz XCQDYVKNSWKUEF-UHFFFAOYSA-N 0 0 146.165 0.547 10 0 ACAERN NC(=O)[C@@H]1CCCc2nccn21 306515992 345386946 /nfs/dbraw/zinc/38/69/46/345386946.db2.gz XHQJIGLHGRIFBW-LURJTMIESA-N 0 0 165.196 0.246 10 0 ACAERN Cc1cc(NC(N)=O)nnc1C 306516072 345386996 /nfs/dbraw/zinc/38/69/96/345386996.db2.gz AQIYMNBMIAKOHK-UHFFFAOYSA-N 0 0 166.184 0.584 10 0 ACAERN CC[C@@H]1C[C@H]1C1N=NC(=S)N1N 306516093 345387028 /nfs/dbraw/zinc/38/70/28/345387028.db2.gz ATNKYPFZKGZHRE-RFZPGFLSSA-N 0 0 184.268 0.794 10 0 ACAERN C/C=C/C(=O)N[C@@H]1[C@H]2COC[C@H]21 306515727 345387032 /nfs/dbraw/zinc/38/70/32/345387032.db2.gz WRAUHCULCRRTNN-TWKSEPDISA-N 0 0 167.208 0.324 10 0 ACAERN COC1(CNC=O)CCCC1 306515828 345387053 /nfs/dbraw/zinc/38/70/53/345387053.db2.gz ABNLHRJTKKCSAW-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN CC[C@H]1C[C@@H]1C1N=NC(=S)N1N 306516095 345387072 /nfs/dbraw/zinc/38/70/72/345387072.db2.gz ATNKYPFZKGZHRE-WHFBIAKZSA-N 0 0 184.268 0.794 10 0 ACAERN CC1(C)C[C@H](O)CCN(C(N)=O)C1 306515711 345387112 /nfs/dbraw/zinc/38/71/12/345387112.db2.gz FIIKRZIAFLEHFN-SSDOTTSWSA-N 0 0 186.255 0.548 10 0 ACAERN CC[C@@H]1C[C@@H]1C1N=NC(=S)N1N 306516094 345387143 /nfs/dbraw/zinc/38/71/43/345387143.db2.gz ATNKYPFZKGZHRE-UHNVWZDZSA-N 0 0 184.268 0.794 10 0 ACAERN CC1(C)C[C@@H](O)CCN(C(N)=O)C1 306515712 345387156 /nfs/dbraw/zinc/38/71/56/345387156.db2.gz FIIKRZIAFLEHFN-ZETCQYMHSA-N 0 0 186.255 0.548 10 0 ACAERN CC[C@@H]1C[C@@H](C)CN1S(N)(=O)=O 306516376 345387420 /nfs/dbraw/zinc/38/74/20/345387420.db2.gz XVNZNJXDKNPJPL-RNFRBKRXSA-N 0 0 192.284 0.310 10 0 ACAERN NC(=O)/C=C/[C@H]1CCC=CO1 306516626 345387430 /nfs/dbraw/zinc/38/74/30/345387430.db2.gz YMOIQXBBJXKJRC-SMMXGFFBSA-N 0 0 153.181 0.721 10 0 ACAERN CC[C@@H]1C[C@H](C)CN1S(N)(=O)=O 306516375 345387440 /nfs/dbraw/zinc/38/74/40/345387440.db2.gz XVNZNJXDKNPJPL-NKWVEPMBSA-N 0 0 192.284 0.310 10 0 ACAERN NC(=O)/C=C/[C@@H]1CCC=CO1 306516625 345387462 /nfs/dbraw/zinc/38/74/62/345387462.db2.gz YMOIQXBBJXKJRC-KPJROHGDSA-N 0 0 153.181 0.721 10 0 ACAERN C[NH+](C)[C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21 306516124 345387468 /nfs/dbraw/zinc/38/74/68/345387468.db2.gz AXPLLRYUVFCUQK-BKPPORCPSA-N 0 0 169.224 0.801 10 0 ACAERN C[C@H]1C[C@H]1CN1C(=O)CSCC1=O 306516485 345387511 /nfs/dbraw/zinc/38/75/11/345387511.db2.gz YBLPBPQHOUYXFK-BQBZGAKWSA-N 0 0 199.275 0.744 10 0 ACAERN CC[C@H]1C[C@H](C)CN1S(N)(=O)=O 306516374 345387525 /nfs/dbraw/zinc/38/75/25/345387525.db2.gz XVNZNJXDKNPJPL-BQBZGAKWSA-N 0 0 192.284 0.310 10 0 ACAERN C[NH+](C)[C@]1(C(=O)[O-])CC[C@H]2C[C@H]21 306516125 345387536 /nfs/dbraw/zinc/38/75/36/345387536.db2.gz AXPLLRYUVFCUQK-LKEWCRSYSA-N 0 0 169.224 0.801 10 0 ACAERN CNC(=O)N1CC[C@H]2OCC[C@H]2C1 306516145 345387552 /nfs/dbraw/zinc/38/75/52/345387552.db2.gz XJQHEYIQODOVEL-JGVFFNPUSA-N 0 0 184.239 0.437 10 0 ACAERN C[C@@H]1C[C@H]1CN1C(=O)CSCC1=O 306516488 345387574 /nfs/dbraw/zinc/38/75/74/345387574.db2.gz YBLPBPQHOUYXFK-RQJHMYQMSA-N 0 0 199.275 0.744 10 0 ACAERN c1cc2c[nH]ncc-2n1 306516176 345387599 /nfs/dbraw/zinc/38/75/99/345387599.db2.gz BCDQWDCHCSDPIZ-UHFFFAOYSA-N 0 0 119.127 0.910 10 0 ACAERN CNC(=O)N1CC[C@](C)(OC)C1 306516570 345387600 /nfs/dbraw/zinc/38/76/00/345387600.db2.gz YJSBHAHDBPJJJD-QMMMGPOBSA-N 0 0 172.228 0.437 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C(=O)CSCC1=O 306516487 345387632 /nfs/dbraw/zinc/38/76/32/345387632.db2.gz YBLPBPQHOUYXFK-RNFRBKRXSA-N 0 0 199.275 0.744 10 0 ACAERN CC[C@H]1C[C@@H](C)CN1S(N)(=O)=O 306516377 345387639 /nfs/dbraw/zinc/38/76/39/345387639.db2.gz XVNZNJXDKNPJPL-RQJHMYQMSA-N 0 0 192.284 0.310 10 0 ACAERN CNC(=O)N1CC[C@@](C)(OC)C1 306516569 345387640 /nfs/dbraw/zinc/38/76/40/345387640.db2.gz YJSBHAHDBPJJJD-MRVPVSSYSA-N 0 0 172.228 0.437 10 0 ACAERN C[C@H]1C[C@@H]1CN1C(=O)CSCC1=O 306516486 345387642 /nfs/dbraw/zinc/38/76/42/345387642.db2.gz YBLPBPQHOUYXFK-NKWVEPMBSA-N 0 0 199.275 0.744 10 0 ACAERN OC1CCN(Cc2cocn2)CC1 306517252 345387811 /nfs/dbraw/zinc/38/78/11/345387811.db2.gz AEQYPSZPGPTABP-UHFFFAOYSA-N 0 0 182.223 0.631 10 0 ACAERN CCC(=O)NC1=NN(C)[C@@H](C)C1 306517244 345387860 /nfs/dbraw/zinc/38/78/60/345387860.db2.gz AEITWDUJZVNIRQ-LURJTMIESA-N 0 0 169.228 0.550 10 0 ACAERN Cn1cnc(NCc2cc[nH]c2)n1 306516769 345387948 /nfs/dbraw/zinc/38/79/48/345387948.db2.gz ZBIYKOXZTAOLTQ-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN CCc1c(NC(=S)NC)cnn1C 306516723 345387971 /nfs/dbraw/zinc/38/79/71/345387971.db2.gz YVXHGQPLTIXWBA-UHFFFAOYSA-N 0 0 198.295 0.899 10 0 ACAERN C[C@H](C(N)=O)N1CCCC[C@H](F)C1 306517028 345388037 /nfs/dbraw/zinc/38/80/37/345388037.db2.gz ZWDPIRPFARWSOS-SFYZADRCSA-N 0 0 188.246 0.684 10 0 ACAERN C[C@H](C(N)=O)N1CCCC[C@@H](F)C1 306517026 345388049 /nfs/dbraw/zinc/38/80/49/345388049.db2.gz ZWDPIRPFARWSOS-HTQZYQBOSA-N 0 0 188.246 0.684 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1ccn[nH]1 306516873 345388096 /nfs/dbraw/zinc/38/80/96/345388096.db2.gz ZKXIFGJXVNJLTH-FSPLSTOPSA-N 0 0 165.196 0.548 10 0 ACAERN C[C@@H](C(N)=O)N1CCCC[C@@H](F)C1 306517027 345388143 /nfs/dbraw/zinc/38/81/43/345388143.db2.gz ZWDPIRPFARWSOS-JGVFFNPUSA-N 0 0 188.246 0.684 10 0 ACAERN CC(C)=CC(=O)N1CC(=O)N(C)C1 306517022 345388162 /nfs/dbraw/zinc/38/81/62/345388162.db2.gz ZVCOOMNCCOURFT-UHFFFAOYSA-N 0 0 182.223 0.211 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ccn[nH]1 306516872 345388198 /nfs/dbraw/zinc/38/81/98/345388198.db2.gz ZKXIFGJXVNJLTH-CAHLUQPWSA-N 0 0 165.196 0.548 10 0 ACAERN CC1(C)CCN(C[C@@H]2CO2)C1=O 306517184 345388202 /nfs/dbraw/zinc/38/82/02/345388202.db2.gz ACLALPLCWPCYKE-SSDOTTSWSA-N 0 0 169.224 0.644 10 0 ACAERN COCSc1nccc(=O)[nH]1 306517077 345388204 /nfs/dbraw/zinc/38/82/04/345388204.db2.gz CCLBQRHPQHUEFD-UHFFFAOYSA-N 0 0 172.209 0.878 10 0 ACAERN CCC(=O)NC1=NN(C)[C@H](C)C1 306517247 345388245 /nfs/dbraw/zinc/38/82/45/345388245.db2.gz AEITWDUJZVNIRQ-ZCFIWIBFSA-N 0 0 169.228 0.550 10 0 ACAERN C[C@@H](C(N)=O)N1CCCC[C@H](F)C1 306517029 345388254 /nfs/dbraw/zinc/38/82/54/345388254.db2.gz ZWDPIRPFARWSOS-YUMQZZPRSA-N 0 0 188.246 0.684 10 0 ACAERN Cc1ccn(CC[C@@H]2CCNC2=O)n1 306517802 345388666 /nfs/dbraw/zinc/38/86/66/345388666.db2.gz GDXXMMLCQPAADQ-VIFPVBQESA-N 0 0 193.250 0.718 10 0 ACAERN CC(C)(CO)NC(=O)N1CCC1 306517514 345388816 /nfs/dbraw/zinc/38/88/16/345388816.db2.gz ALNOPOGGWKXZOT-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN CN(C)C(=O)C1CC2(CC(=O)C2)C1 306517726 345388827 /nfs/dbraw/zinc/38/88/27/345388827.db2.gz HXTMZXRCGAOCLK-UHFFFAOYSA-N 0 0 181.235 0.834 10 0 ACAERN CSc1cnc(N[C@@H](C)CO)nc1 306517460 345388880 /nfs/dbraw/zinc/38/88/80/345388880.db2.gz FWWFWEFCDQLBDU-LURJTMIESA-N 0 0 199.279 0.991 10 0 ACAERN CSc1cnc(N[C@H](C)CO)nc1 306517465 345388910 /nfs/dbraw/zinc/38/89/10/345388910.db2.gz FWWFWEFCDQLBDU-ZCFIWIBFSA-N 0 0 199.279 0.991 10 0 ACAERN Cc1ccn(CC[C@H]2CCNC2=O)n1 306517800 345388937 /nfs/dbraw/zinc/38/89/37/345388937.db2.gz GDXXMMLCQPAADQ-SECBINFHSA-N 0 0 193.250 0.718 10 0 ACAERN CNC(=S)Nc1ccc(=O)[nH]c1 306518085 345389177 /nfs/dbraw/zinc/38/91/77/345389177.db2.gz AUXCFXZIPWQNJE-UHFFFAOYSA-N 0 0 183.236 0.703 10 0 ACAERN c1cnnc(Nc2c[nH]cn2)c1 306517984 345389393 /nfs/dbraw/zinc/38/93/93/345389393.db2.gz CWROYNPBUCHHEZ-UHFFFAOYSA-N 0 0 161.168 0.943 10 0 ACAERN CC(=O)NOCC1CCOCC1 306518064 345389427 /nfs/dbraw/zinc/38/94/27/345389427.db2.gz ASTMZXSCNFPGSG-UHFFFAOYSA-N 0 0 173.212 0.481 10 0 ACAERN Cc1ccnc(N[C@@H](C)[C@@H](C)O)n1 306518421 345389757 /nfs/dbraw/zinc/38/97/57/345389757.db2.gz DEVXSFDRCONHFP-JGVFFNPUSA-N 0 0 181.239 0.966 10 0 ACAERN Cc1ccnc(N[C@@H](C)[C@H](C)O)n1 306518425 345389762 /nfs/dbraw/zinc/38/97/62/345389762.db2.gz DEVXSFDRCONHFP-YUMQZZPRSA-N 0 0 181.239 0.966 10 0 ACAERN Cc1ccnc(N[C@H](C)[C@@H](C)O)n1 306518418 345389791 /nfs/dbraw/zinc/38/97/91/345389791.db2.gz DEVXSFDRCONHFP-HTQZYQBOSA-N 0 0 181.239 0.966 10 0 ACAERN CC1(NC(=O)C2=COCC2)CC1 306518443 345389802 /nfs/dbraw/zinc/38/98/02/345389802.db2.gz BRJSXCWKTBDXLK-UHFFFAOYSA-N 0 0 167.208 0.959 10 0 ACAERN Cc1n[nH]cc1NC(=O)[C@@H]1CCO1 306518597 345389956 /nfs/dbraw/zinc/38/99/56/345389956.db2.gz IGAGBRVNWSLARA-ZETCQYMHSA-N 0 0 181.195 0.446 10 0 ACAERN Cc1ccnc(N[C@H](C)[C@H](C)O)n1 306518424 345390135 /nfs/dbraw/zinc/39/01/35/345390135.db2.gz DEVXSFDRCONHFP-SFYZADRCSA-N 0 0 181.239 0.966 10 0 ACAERN C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1C[C@H]1C 306519066 345390376 /nfs/dbraw/zinc/39/03/76/345390376.db2.gz IOTKHCSPYYCYHG-RYPBNFRJSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H]1OCC[C@@H]1C(=O)N[C@@H]1C[C@H]1C 306519060 345390412 /nfs/dbraw/zinc/39/04/12/345390412.db2.gz IOTKHCSPYYCYHG-LURQLKTLSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C[C@@H]1CCOC1 306519293 345390452 /nfs/dbraw/zinc/39/04/52/345390452.db2.gz CQPIEHUHEXJENU-HRDYMLBCSA-N 0 0 183.251 0.938 10 0 ACAERN OC[C@H]1CCC[C@@]2(CCOC2)O1 306519041 345390456 /nfs/dbraw/zinc/39/04/56/345390456.db2.gz BYPTTZQCEMUUOB-BDAKNGLRSA-N 0 0 172.224 0.707 10 0 ACAERN C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]1C 306519046 345390518 /nfs/dbraw/zinc/39/05/18/345390518.db2.gz IOTKHCSPYYCYHG-BZNPZCIMSA-N 0 0 183.251 0.936 10 0 ACAERN OC[C@@H]1CCC[C@@]2(CCOC2)O1 306519055 345390538 /nfs/dbraw/zinc/39/05/38/345390538.db2.gz BYPTTZQCEMUUOB-IUCAKERBSA-N 0 0 172.224 0.707 10 0 ACAERN CNC(=O)C=C1CCC1 306519202 345390543 /nfs/dbraw/zinc/39/05/43/345390543.db2.gz IQTAOOWUINVAPF-UHFFFAOYSA-N 0 0 125.171 0.843 10 0 ACAERN OC[C@@H]1CCC[C@]2(CCOC2)O1 306519048 345390545 /nfs/dbraw/zinc/39/05/45/345390545.db2.gz BYPTTZQCEMUUOB-DTWKUNHWSA-N 0 0 172.224 0.707 10 0 ACAERN OC[C@H]1CCC[C@]2(CCOC2)O1 306519062 345390640 /nfs/dbraw/zinc/39/06/40/345390640.db2.gz BYPTTZQCEMUUOB-RKDXNWHRSA-N 0 0 172.224 0.707 10 0 ACAERN C[C@@H](N)c1nc(C(C)(C)N(C)C)no1 306519398 345390788 /nfs/dbraw/zinc/39/07/88/345390788.db2.gz ISDQRFHHOWPAGK-ZCFIWIBFSA-N 0 0 198.270 0.886 10 0 ACAERN Cc1nc(N)nc(C(C)(C)N(C)C)n1 306519433 345390838 /nfs/dbraw/zinc/39/08/38/345390838.db2.gz IXNDRPPUIGDWSW-UHFFFAOYSA-N 0 0 195.270 0.559 10 0 ACAERN CC1(C)C(=O)N[C@H]1[C@H]1CCOC1 306519991 345391234 /nfs/dbraw/zinc/39/12/34/345391234.db2.gz DBHHUVIBAYYWLV-BQBZGAKWSA-N 0 0 169.224 0.548 10 0 ACAERN FCCNc1ncnc2oncc12 306520161 345391240 /nfs/dbraw/zinc/39/12/40/345391240.db2.gz JZEZJRORHWQIHD-UHFFFAOYSA-N 0 0 182.158 0.999 10 0 ACAERN C[C@H]1C[C@@H](C)N1CCS(C)(=O)=O 306520059 345391304 /nfs/dbraw/zinc/39/13/04/345391304.db2.gz DIQTYVXTHJDBSM-OCAPTIKFSA-N 0 0 191.296 0.514 10 0 ACAERN CC1(C)C(=O)N[C@@H]1[C@@H]1CCOC1 306519993 345391323 /nfs/dbraw/zinc/39/13/23/345391323.db2.gz DBHHUVIBAYYWLV-RNFRBKRXSA-N 0 0 169.224 0.548 10 0 ACAERN CC1(C)C(=O)N[C@@H]1[C@H]1CCOC1 306519992 345391375 /nfs/dbraw/zinc/39/13/75/345391375.db2.gz DBHHUVIBAYYWLV-NKWVEPMBSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@H](N1CC(=O)NC1=O)C(C)(F)F 306520175 345391380 /nfs/dbraw/zinc/39/13/80/345391380.db2.gz KCDLAMNGOOAVLV-BYPYZUCNSA-N 0 0 192.165 0.582 10 0 ACAERN O=C(c1cn[nH]c1)c1ccc[nH]1 306520361 345391390 /nfs/dbraw/zinc/39/13/90/345391390.db2.gz DOHFQPFSNQUWTC-UHFFFAOYSA-N 0 0 161.164 0.969 10 0 ACAERN C[C@@H]1C[C@@H](C)N1CCS(C)(=O)=O 306520058 345391401 /nfs/dbraw/zinc/39/14/01/345391401.db2.gz DIQTYVXTHJDBSM-HTQZYQBOSA-N 0 0 191.296 0.514 10 0 ACAERN C[C@@H](N1CC(=O)NC1=O)C(C)(F)F 306520176 345391495 /nfs/dbraw/zinc/39/14/95/345391495.db2.gz KCDLAMNGOOAVLV-SCSAIBSYSA-N 0 0 192.165 0.582 10 0 ACAERN O=c1[n-]nc(C[N@@H+]2CC[C@@H]3C[C@@H]32)s1 306520170 345391500 /nfs/dbraw/zinc/39/15/00/345391500.db2.gz KAPYZRJTMNYLCA-RITPCOANSA-N 0 0 197.263 0.426 10 0 ACAERN C[C@H]1C[C@H](C)N1CCS(C)(=O)=O 306520060 345391510 /nfs/dbraw/zinc/39/15/10/345391510.db2.gz DIQTYVXTHJDBSM-YUMQZZPRSA-N 0 0 191.296 0.514 10 0 ACAERN CC1(C)C(=O)N[C@H]1[C@@H]1CCOC1 306519994 345391531 /nfs/dbraw/zinc/39/15/31/345391531.db2.gz DBHHUVIBAYYWLV-RQJHMYQMSA-N 0 0 169.224 0.548 10 0 ACAERN CCC(=O)N[C@H](C)c1cc[nH]n1 306520522 345391728 /nfs/dbraw/zinc/39/17/28/345391728.db2.gz DUFJPDQYMZKQEW-ZCFIWIBFSA-N 0 0 167.212 0.997 10 0 ACAERN CO[C@]1(C)CCN(S(C)(=O)=O)C1 306520546 345391759 /nfs/dbraw/zinc/39/17/59/345391759.db2.gz DWFGPJFSYVTJNL-SSDOTTSWSA-N 0 0 193.268 0.057 10 0 ACAERN CCC(=O)N[C@@H](C)c1cc[nH]n1 306520521 345391775 /nfs/dbraw/zinc/39/17/75/345391775.db2.gz DUFJPDQYMZKQEW-LURJTMIESA-N 0 0 167.212 0.997 10 0 ACAERN CC[S@@](=O)NOC(C)C 306520869 345391841 /nfs/dbraw/zinc/39/18/41/345391841.db2.gz LNCVFUHMLWSCDO-SECBINFHSA-N 0 0 151.231 0.600 10 0 ACAERN CC[S@](=O)NOC(C)C 306520870 345391889 /nfs/dbraw/zinc/39/18/89/345391889.db2.gz LNCVFUHMLWSCDO-VIFPVBQESA-N 0 0 151.231 0.600 10 0 ACAERN CO[C@@]1(C)CCN(S(C)(=O)=O)C1 306520547 345391919 /nfs/dbraw/zinc/39/19/19/345391919.db2.gz DWFGPJFSYVTJNL-ZETCQYMHSA-N 0 0 193.268 0.057 10 0 ACAERN CO[C@H]1CCN(c2ncc[nH]2)C1 306520631 345392047 /nfs/dbraw/zinc/39/20/47/345392047.db2.gz KVQOFQZAKHJVQM-ZETCQYMHSA-N 0 0 167.212 0.635 10 0 ACAERN CO[C@@H]1CCN(c2ncc[nH]2)C1 306520630 345392139 /nfs/dbraw/zinc/39/21/39/345392139.db2.gz KVQOFQZAKHJVQM-SSDOTTSWSA-N 0 0 167.212 0.635 10 0 ACAERN CC(C)C1(C(C)C)NC(=N)NC1=O 306521199 345392418 /nfs/dbraw/zinc/39/24/18/345392418.db2.gz FSXRYIHZJASLNM-UHFFFAOYSA-N 0 0 183.255 0.482 10 0 ACAERN C[C@H](O)c1cnnn1-c1cccnc1 306521097 345392440 /nfs/dbraw/zinc/39/24/40/345392440.db2.gz MEYFOVQREODVRY-ZETCQYMHSA-N 0 0 190.206 0.716 10 0 ACAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1C[C@H]1C 306521289 345393023 /nfs/dbraw/zinc/39/30/23/345393023.db2.gz KRSOXIYTPMPUHV-XAVMHZPKSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1C[C@H]1C 306521283 345393067 /nfs/dbraw/zinc/39/30/67/345393067.db2.gz KRSOXIYTPMPUHV-BZNPZCIMSA-N 0 0 183.251 0.936 10 0 ACAERN NC(=S)c1ccc(N2CCC2)nc1 306521534 345393128 /nfs/dbraw/zinc/39/31/28/345393128.db2.gz GEQSSEORTAAZBA-UHFFFAOYSA-N 0 0 193.275 0.926 10 0 ACAERN CN(C)C(C)(C)c1nccc(N)n1 306521236 345393183 /nfs/dbraw/zinc/39/31/83/345393183.db2.gz MMSDGHOUGDKSMM-UHFFFAOYSA-N 0 0 180.255 0.856 10 0 ACAERN C[C@H]1OCC[C@@H]1NC(=O)[C@@H]1C[C@H]1C 306521277 345393203 /nfs/dbraw/zinc/39/32/03/345393203.db2.gz KRSOXIYTPMPUHV-BGZDPUMWSA-N 0 0 183.251 0.936 10 0 ACAERN O=c1cc(CO)nc(C2CC2)[nH]1 306521708 345393547 /nfs/dbraw/zinc/39/35/47/345393547.db2.gz GMYXTQHBGBZFEG-UHFFFAOYSA-N 0 0 166.180 0.552 10 0 ACAERN Cc1nccn1CCNC(N)=S 306521709 345393590 /nfs/dbraw/zinc/39/35/90/345393590.db2.gz GMZITLYTJKRRJW-UHFFFAOYSA-N 0 0 184.268 0.025 10 0 ACAERN Cc1cocc1C(=O)c1cn(C)nn1 306521648 345393691 /nfs/dbraw/zinc/39/36/91/345393691.db2.gz NUUIAALNCYJRPN-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN CC1CC(N2CCNC(=O)C2)C1 306521693 345393707 /nfs/dbraw/zinc/39/37/07/345393707.db2.gz GKOYAABKJITZMF-UHFFFAOYSA-N 0 0 168.240 0.217 10 0 ACAERN CC(C)n1cc([C@H]2CC(=O)N2)nn1 306521762 345393778 /nfs/dbraw/zinc/39/37/78/345393778.db2.gz GQIYZKCNOMBDTN-ZCFIWIBFSA-N 0 0 180.211 0.420 10 0 ACAERN CC(C)n1cc([C@@H]2CC(=O)N2)nn1 306521756 345393781 /nfs/dbraw/zinc/39/37/81/345393781.db2.gz GQIYZKCNOMBDTN-LURJTMIESA-N 0 0 180.211 0.420 10 0 ACAERN Cc1nn(C)c(C(F)F)c1C(N)=O 306521959 345393840 /nfs/dbraw/zinc/39/38/40/345393840.db2.gz OJLCTKGWIDXSLZ-UHFFFAOYSA-N 0 0 189.165 0.765 10 0 ACAERN CCn1ccnc1[C@H]1C[C@@H]1CO 306522066 345394229 /nfs/dbraw/zinc/39/42/29/345394229.db2.gz OQCKLVPNUNAEKI-SFYZADRCSA-N 0 0 166.224 0.999 10 0 ACAERN CCn1ccnc1[C@@H]1C[C@H]1CO 306522065 345394271 /nfs/dbraw/zinc/39/42/71/345394271.db2.gz OQCKLVPNUNAEKI-JGVFFNPUSA-N 0 0 166.224 0.999 10 0 ACAERN CCn1ccnc1[C@@H]1C[C@@H]1CO 306522064 345394469 /nfs/dbraw/zinc/39/44/69/345394469.db2.gz OQCKLVPNUNAEKI-HTQZYQBOSA-N 0 0 166.224 0.999 10 0 ACAERN CCn1ccnc1[C@H]1C[C@H]1CO 306522067 345394553 /nfs/dbraw/zinc/39/45/53/345394553.db2.gz OQCKLVPNUNAEKI-YUMQZZPRSA-N 0 0 166.224 0.999 10 0 ACAERN CCC[S@](=O)NC[C@@H](C)O 306522456 345395053 /nfs/dbraw/zinc/39/50/53/345395053.db2.gz PYDQSIZBYVSRQF-LDWIPMOCSA-N 0 0 165.258 0.031 10 0 ACAERN CCc1nc([S@@](C)=O)n[nH]1 306522771 345395059 /nfs/dbraw/zinc/39/50/59/345395059.db2.gz MJYQCXUZJLCXDG-SNVBAGLBSA-N 0 0 159.214 0.105 10 0 ACAERN Cc1nc(C)n(CCC2(O)CC2)n1 306522921 345395144 /nfs/dbraw/zinc/39/51/44/345395144.db2.gz QVCACLLOBYFRGI-UHFFFAOYSA-N 0 0 181.239 0.810 10 0 ACAERN CCC[S@@](=O)NC[C@@H](C)O 306522457 345395190 /nfs/dbraw/zinc/39/51/90/345395190.db2.gz PYDQSIZBYVSRQF-LHLIQPBNSA-N 0 0 165.258 0.031 10 0 ACAERN CCc1nc([S@](C)=O)n[nH]1 306522770 345395206 /nfs/dbraw/zinc/39/52/06/345395206.db2.gz MJYQCXUZJLCXDG-JTQLQIEISA-N 0 0 159.214 0.105 10 0 ACAERN O=C1CN[C@]2(CC[C@@H](C3CC3)C2)N1 306523280 345395459 /nfs/dbraw/zinc/39/54/59/345395459.db2.gz RWWBGOHOWNBIGQ-PSASIEDQSA-N 0 0 180.251 0.612 10 0 ACAERN C[C@H](NC(N)=S)c1cnn(C)c1 306523388 345395467 /nfs/dbraw/zinc/39/54/67/345395467.db2.gz NNPOSHZBZNVGCX-YFKPBYRVSA-N 0 0 184.268 0.314 10 0 ACAERN O=C1CN[C@]2(CC[C@H](C3CC3)C2)N1 306523282 345395476 /nfs/dbraw/zinc/39/54/76/345395476.db2.gz RWWBGOHOWNBIGQ-WCBMZHEXSA-N 0 0 180.251 0.612 10 0 ACAERN CC(C)NC(=O)CN1CCC1 306523182 345395523 /nfs/dbraw/zinc/39/55/23/345395523.db2.gz NBJPMQGRZLXYQU-UHFFFAOYSA-N 0 0 156.229 0.217 10 0 ACAERN C[C@@H](NC(N)=S)c1cnn(C)c1 306523387 345395543 /nfs/dbraw/zinc/39/55/43/345395543.db2.gz NNPOSHZBZNVGCX-RXMQYKEDSA-N 0 0 184.268 0.314 10 0 ACAERN CC1CC(C(=O)Nc2nc[nH]n2)C1 306523172 345395556 /nfs/dbraw/zinc/39/55/56/345395556.db2.gz NALTWDCHRIPBOW-UHFFFAOYSA-N 0 0 180.211 0.789 10 0 ACAERN Cc1ccoc1CNC=O 306523448 345395625 /nfs/dbraw/zinc/39/56/25/345395625.db2.gz NUXPDVQIFLWIEJ-UHFFFAOYSA-N 0 0 139.154 0.834 10 0 ACAERN O=C1CN[C@@]2(CC[C@@H](C3CC3)C2)N1 306523281 345395714 /nfs/dbraw/zinc/39/57/14/345395714.db2.gz RWWBGOHOWNBIGQ-SCZZXKLOSA-N 0 0 180.251 0.612 10 0 ACAERN O=C1CN[C@@]2(CC[C@H](C3CC3)C2)N1 306523283 345395757 /nfs/dbraw/zinc/39/57/57/345395757.db2.gz RWWBGOHOWNBIGQ-WPRPVWTQSA-N 0 0 180.251 0.612 10 0 ACAERN CN(C)C(C)(C)c1nccc(NN)n1 306523747 345396200 /nfs/dbraw/zinc/39/62/00/345396200.db2.gz UVPIGJFRRTXYGR-UHFFFAOYSA-N 0 0 195.270 0.559 10 0 ACAERN Cc1noc(N)c1C(=O)NC1CC1 306523882 345396259 /nfs/dbraw/zinc/39/62/59/345396259.db2.gz VSPFWQYTNUWMJF-UHFFFAOYSA-N 0 0 181.195 0.457 10 0 ACAERN Cn1cc(-c2ncc(F)c(N)n2)cn1 306524256 345396471 /nfs/dbraw/zinc/39/64/71/345396471.db2.gz XXFQUNFCOCZJCJ-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN CCON=c1nc(N)[nH]s1 306523973 345396662 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/nfs/dbraw/zinc/39/73/83/345397383.db2.gz ZRZLCXZQSFXROO-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN C[C@H](n1cnnc1CO)C(C)(F)F 306525152 345397658 /nfs/dbraw/zinc/39/76/58/345397658.db2.gz AJEKHCVNLABFRJ-YFKPBYRVSA-N 0 0 191.181 0.987 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)CC(C)(C)O 306525745 345397809 /nfs/dbraw/zinc/39/78/09/345397809.db2.gz REZYRFXSGOTNJV-NKWVEPMBSA-N 0 0 171.240 0.672 10 0 ACAERN CNC(=O)C1(C2CC2)CCOCC1 306525404 345397822 /nfs/dbraw/zinc/39/78/22/345397822.db2.gz PZBVZASPEOGBQS-UHFFFAOYSA-N 0 0 183.251 0.939 10 0 ACAERN C[C@H](CF)N[C@H]1CCOC1=O 306525224 345397839 /nfs/dbraw/zinc/39/78/39/345397839.db2.gz PNKPSQJTVGEMDG-RITPCOANSA-N 0 0 161.176 0.250 10 0 ACAERN C[C@@H](n1cnnc1CO)C(C)(F)F 306525151 345397848 /nfs/dbraw/zinc/39/78/48/345397848.db2.gz AJEKHCVNLABFRJ-RXMQYKEDSA-N 0 0 191.181 0.987 10 0 ACAERN c1c([C@H]2CCCO2)nc2n1CCNC2 306525383 345397856 /nfs/dbraw/zinc/39/78/56/345397856.db2.gz PWJKEDFMMZPHOI-SECBINFHSA-N 0 0 193.250 0.838 10 0 ACAERN 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/nfs/dbraw/zinc/39/94/37/345399437.db2.gz ZNIOKFZOZYZZFY-UHFFFAOYSA-N 0 0 177.244 0.920 10 0 ACAERN O=C(Nc1cc[nH]n1)[C@@H]1CCO1 306527600 345399472 /nfs/dbraw/zinc/39/94/72/345399472.db2.gz YBFXQKJRMCZFPP-YFKPBYRVSA-N 0 0 167.168 0.137 10 0 ACAERN C[C@H](O)C(=O)N[C@@H]1CC[C@@H](F)C1 306527902 345399475 /nfs/dbraw/zinc/39/94/75/345399475.db2.gz ZBEVKUCKCOPZNW-RRKCRQDMSA-N 0 0 175.203 0.374 10 0 ACAERN Cc1ccc(C(F)(F)C(N)=O)cn1 306527865 345399515 /nfs/dbraw/zinc/39/95/15/345399515.db2.gz YZWUZRMEPJAPPJ-UHFFFAOYSA-N 0 0 186.161 0.967 10 0 ACAERN O=C([C@@H]1CC[C@@H](F)C1)N1CC(O)C1 306528418 345399854 /nfs/dbraw/zinc/39/98/54/345399854.db2.gz BQTTZRPTZJQZKY-RNFRBKRXSA-N 0 0 187.214 0.328 10 0 ACAERN CCc1nc2c(=NN)nc[nH]c2s1 306528500 345399880 /nfs/dbraw/zinc/39/98/80/345399880.db2.gz BNJNUHBGISPQFO-UHFFFAOYSA-N 0 0 195.251 0.934 10 0 ACAERN CC[C@H](NC(N)=O)[C@@H]1CCOC1 306528627 345399889 /nfs/dbraw/zinc/39/98/89/345399889.db2.gz BNIAMPGISXKHJO-RQJHMYQMSA-N 0 0 172.228 0.470 10 0 ACAERN COc1nc(=NN)[nH]c2ccsc12 306528408 345399939 /nfs/dbraw/zinc/39/99/39/345399939.db2.gz HCZFIDQLAKXMCM-UHFFFAOYSA-N 0 0 196.235 0.986 10 0 ACAERN CC[C@@H](NC(N)=O)[C@@H]1CCOC1 306528623 345400048 /nfs/dbraw/zinc/40/00/48/345400048.db2.gz BNIAMPGISXKHJO-RNFRBKRXSA-N 0 0 172.228 0.470 10 0 ACAERN CC[C@@H](NC(N)=O)[C@H]1CCOC1 306528620 345400068 /nfs/dbraw/zinc/40/00/68/345400068.db2.gz BNIAMPGISXKHJO-NKWVEPMBSA-N 0 0 172.228 0.470 10 0 ACAERN O=C([C@H]1CC[C@@H](F)C1)N1CC(O)C1 306528414 345400102 /nfs/dbraw/zinc/40/01/02/345400102.db2.gz BQTTZRPTZJQZKY-NKWVEPMBSA-N 0 0 187.214 0.328 10 0 ACAERN C[C@H]1C[C@@H](C)N1S(=O)(=O)N(C)C 306528483 345400108 /nfs/dbraw/zinc/40/01/08/345400108.db2.gz AUEHUTMMTJFJNO-KNVOCYPGSA-N 0 0 192.284 0.276 10 0 ACAERN O=C([C@H]1CC[C@H](F)C1)N1CC(O)C1 306528410 345400111 /nfs/dbraw/zinc/40/01/11/345400111.db2.gz BQTTZRPTZJQZKY-BQBZGAKWSA-N 0 0 187.214 0.328 10 0 ACAERN O=C([C@@H]1CC[C@H](F)C1)N1CC(O)C1 306528423 345400118 /nfs/dbraw/zinc/40/01/18/345400118.db2.gz BQTTZRPTZJQZKY-RQJHMYQMSA-N 0 0 187.214 0.328 10 0 ACAERN CC[C@H](NC(N)=O)[C@H]1CCOC1 306528617 345400121 /nfs/dbraw/zinc/40/01/21/345400121.db2.gz BNIAMPGISXKHJO-BQBZGAKWSA-N 0 0 172.228 0.470 10 0 ACAERN C[C@H](O)C(=O)Nc1ccc(=O)[nH]c1 306528923 345400294 /nfs/dbraw/zinc/40/02/94/345400294.db2.gz FBMGWHYDRHSFKI-YFKPBYRVSA-N 0 0 182.179 0.107 10 0 ACAERN CONC(=O)NCC(F)F 306528971 345400373 /nfs/dbraw/zinc/40/03/73/345400373.db2.gz CFGAHPWKJHENSD-UHFFFAOYSA-N 0 0 154.116 0.112 10 0 ACAERN Cc1nc(CN2C[C@H](O)CO2)co1 306528981 345400504 /nfs/dbraw/zinc/40/05/04/345400504.db2.gz CFIZEIROIOIWIF-QMMMGPOBSA-N 0 0 184.195 0.091 10 0 ACAERN C[NH2+]C1(C(=O)[N-]C#N)CCCC1 306529087 345400506 /nfs/dbraw/zinc/40/05/06/345400506.db2.gz HVMJBEBTHPRHPH-UHFFFAOYSA-N 0 0 167.212 0.116 10 0 ACAERN CC(C)NC(=O)C1=CCCO1 306529729 345400753 /nfs/dbraw/zinc/40/07/53/345400753.db2.gz FXIAUDPGQPROJN-UHFFFAOYSA-N 0 0 155.197 0.815 10 0 ACAERN CNC1(C(F)(F)F)COCCOC1 306529392 345400950 /nfs/dbraw/zinc/40/09/50/345400950.db2.gz IBHVKOXBZSKIHS-UHFFFAOYSA-N 0 0 199.172 0.554 10 0 ACAERN Cc1nc(C)n([C@H]2CCOC2=O)n1 306530157 345401282 /nfs/dbraw/zinc/40/12/82/345401282.db2.gz GNGZBWNAOCJNAM-ZETCQYMHSA-N 0 0 181.195 0.383 10 0 ACAERN Cc1nc(C)n([C@@H]2CCOC2=O)n1 306530156 345401277 /nfs/dbraw/zinc/40/12/77/345401277.db2.gz GNGZBWNAOCJNAM-SSDOTTSWSA-N 0 0 181.195 0.383 10 0 ACAERN Cc1cc(CN2CCC2)[nH]n1 306530112 345401300 /nfs/dbraw/zinc/40/13/00/345401300.db2.gz CZUDBRVPBPJLLZ-UHFFFAOYSA-N 0 0 151.213 0.924 10 0 ACAERN C[C@@H]1NCN([C@H]2CC[C@H]2C)C1=O 306529968 345401351 /nfs/dbraw/zinc/40/13/51/345401351.db2.gz JBELTOFIUXNGIG-CSMHCCOUSA-N 0 0 168.240 0.563 10 0 ACAERN C[C@@H]1NCN([C@H]2CC[C@@H]2C)C1=O 306529970 345401423 /nfs/dbraw/zinc/40/14/23/345401423.db2.gz JBELTOFIUXNGIG-FXQIFTODSA-N 0 0 168.240 0.563 10 0 ACAERN C[C@](N)(C(=O)N1CCC1)C(F)(F)F 306530250 345401445 /nfs/dbraw/zinc/40/14/45/345401445.db2.gz JHARCXYKWNJPBC-LURJTMIESA-N 0 0 196.172 0.498 10 0 ACAERN NNc1cnc2c(n1)CCCC2 306530313 345401458 /nfs/dbraw/zinc/40/14/58/345401458.db2.gz JMKXFWXXIAGHCN-UHFFFAOYSA-N 0 0 164.212 0.641 10 0 ACAERN CCNC(=O)c1cnc(Cl)nc1 306530263 345401508 /nfs/dbraw/zinc/40/15/08/345401508.db2.gz JJEMQRLISAAMJC-UHFFFAOYSA-N 0 0 185.614 0.880 10 0 ACAERN C[C@@H]1NCN([C@@H]2CC[C@@H]2C)C1=O 306529966 345401529 /nfs/dbraw/zinc/40/15/29/345401529.db2.gz JBELTOFIUXNGIG-BIIVOSGPSA-N 0 0 168.240 0.563 10 0 ACAERN CC1CN(C(=O)c2cnccn2)C1 306530479 345401901 /nfs/dbraw/zinc/40/19/01/345401901.db2.gz DPTKGRMIWMFVDZ-UHFFFAOYSA-N 0 0 177.207 0.569 10 0 ACAERN C[C@H](O)C(=O)N1CCC12CCC2 306530495 345402059 /nfs/dbraw/zinc/40/20/59/345402059.db2.gz GYISYSKMYCXMTH-ZETCQYMHSA-N 0 0 169.224 0.522 10 0 ACAERN Cn1ncnc1[C@H](N)c1ccco1 306530578 345402091 /nfs/dbraw/zinc/40/20/91/345402091.db2.gz JOTFNFROQJRTPN-SSDOTTSWSA-N 0 0 178.195 0.456 10 0 ACAERN COCc1ccc([C@@H]2NCC(=O)N2)o1 306530451 345402129 /nfs/dbraw/zinc/40/21/29/345402129.db2.gz DNGBGEQLNKGPIC-SECBINFHSA-N 0 0 196.206 0.144 10 0 ACAERN COCc1ccc([C@H]2NCC(=O)N2)o1 306530452 345402134 /nfs/dbraw/zinc/40/21/34/345402134.db2.gz DNGBGEQLNKGPIC-VIFPVBQESA-N 0 0 196.206 0.144 10 0 ACAERN Cc1coc(NCc2ncn(C)n2)n1 306530438 345402202 /nfs/dbraw/zinc/40/22/02/345402202.db2.gz DMJREOGANLKOQQ-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN Cn1ncnc1[C@@H](N)c1ccco1 306530579 345402206 /nfs/dbraw/zinc/40/22/06/345402206.db2.gz JOTFNFROQJRTPN-ZETCQYMHSA-N 0 0 178.195 0.456 10 0 ACAERN CC(C)(C)C(=O)C(=O)N1CC(F)C1 306530703 345402600 /nfs/dbraw/zinc/40/26/00/345402600.db2.gz DSIBPVXSWFZZNN-UHFFFAOYSA-N 0 0 187.214 0.782 10 0 ACAERN CC1(C)CC[C@]12NC(=O)N=C2N 306530655 345402618 /nfs/dbraw/zinc/40/26/18/345402618.db2.gz KBJWLYZOELBPHZ-MRVPVSSYSA-N 0 0 167.212 0.626 10 0 ACAERN CC1(C)CC[C@@]12NC(=O)N=C2N 306530656 345402688 /nfs/dbraw/zinc/40/26/88/345402688.db2.gz KBJWLYZOELBPHZ-QMMMGPOBSA-N 0 0 167.212 0.626 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])[N@@H+]1CCC2(CCC2)C1 306531465 345402992 /nfs/dbraw/zinc/40/29/92/345402992.db2.gz ANMAZOGTUYCHFJ-QMMMGPOBSA-N 0 0 198.266 0.274 10 0 ACAERN Cc1nnc(NC[C@@H]2CCC(=O)N2)o1 306531600 345403099 /nfs/dbraw/zinc/40/30/99/345403099.db2.gz FTYREJWPFMOLBK-LURJTMIESA-N 0 0 196.210 0.069 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])[N@@H+]1CCC2(CCC2)C1 306531464 345403212 /nfs/dbraw/zinc/40/32/12/345403212.db2.gz ANMAZOGTUYCHFJ-MRVPVSSYSA-N 0 0 198.266 0.274 10 0 ACAERN CCN(C)C(=O)c1cnc(N)nc1 306531917 345403511 /nfs/dbraw/zinc/40/35/11/345403511.db2.gz LIDBNADJAJDFEF-UHFFFAOYSA-N 0 0 180.211 0.151 10 0 ACAERN CSc1nccn1CC(N)=O 306531663 345403561 /nfs/dbraw/zinc/40/35/61/345403561.db2.gz FXDBHAOVEIOAKS-UHFFFAOYSA-N 0 0 171.225 0.090 10 0 ACAERN Cc1nnc(NC[C@H]2CCC(=O)N2)o1 306531602 345403745 /nfs/dbraw/zinc/40/37/45/345403745.db2.gz FTYREJWPFMOLBK-ZCFIWIBFSA-N 0 0 196.210 0.069 10 0 ACAERN O=c1ccc(NC2COC2)c[nH]1 306532334 345403917 /nfs/dbraw/zinc/40/39/17/345403917.db2.gz LQSDSZZICUKOPB-UHFFFAOYSA-N 0 0 166.180 0.598 10 0 ACAERN CC(=O)NCc1cccnc1F 306532397 345404026 /nfs/dbraw/zinc/40/40/26/345404026.db2.gz IZRRZJLMBMUEHK-UHFFFAOYSA-N 0 0 168.171 0.857 10 0 ACAERN C[C@@H]1C[NH+]=C(NC2CN(C)C2)S1 306532307 345404055 /nfs/dbraw/zinc/40/40/55/345404055.db2.gz IWGRLZMWXOWNEH-ZCFIWIBFSA-N 0 0 185.296 0.381 10 0 ACAERN Cn1cc([C@H]2CCCC2=O)nn1 306532250 345404062 /nfs/dbraw/zinc/40/40/62/345404062.db2.gz BMZFDGSORAOCHZ-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN CC[C@H](C)C(=O)Nc1cn(C)nn1 306532095 345404150 /nfs/dbraw/zinc/40/41/50/345404150.db2.gz GKLCCGUWQIYNAK-LURJTMIESA-N 0 0 182.227 0.800 10 0 ACAERN Cn1cc([C@@H]2CCCC2=O)nn1 306532249 345404214 /nfs/dbraw/zinc/40/42/14/345404214.db2.gz BMZFDGSORAOCHZ-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN CCn1nncc1-c1cnc(=O)[nH]c1 306532031 345404242 /nfs/dbraw/zinc/40/42/42/345404242.db2.gz GGAYEWHVSIAHRA-UHFFFAOYSA-N 0 0 191.194 0.461 10 0 ACAERN Nc1nc(Cl)nc(N2CCC2)n1 306532414 345404262 /nfs/dbraw/zinc/40/42/62/345404262.db2.gz LYPCVHSQGSFQAF-UHFFFAOYSA-N 0 0 185.618 0.317 10 0 ACAERN C[C@H]1C[NH+]=C(NC2CN(C)C2)S1 306532306 345404304 /nfs/dbraw/zinc/40/43/04/345404304.db2.gz IWGRLZMWXOWNEH-LURJTMIESA-N 0 0 185.296 0.381 10 0 ACAERN Cc1n[nH]nc1C(=O)N1CC(C)C1 306532578 345404417 /nfs/dbraw/zinc/40/44/17/345404417.db2.gz GUCMRAYBKYCPCH-UHFFFAOYSA-N 0 0 180.211 0.205 10 0 ACAERN Cn1ccc(CNc2nnnn2C)c1 306532595 345404433 /nfs/dbraw/zinc/40/44/33/345404433.db2.gz BQMQHMVKHLJJOO-UHFFFAOYSA-N 0 0 192.226 0.161 10 0 ACAERN CNc1nc(N)nc(C(C)(C)C)n1 306532773 345404542 /nfs/dbraw/zinc/40/45/42/345404542.db2.gz MMZUZOSTDAMVTI-UHFFFAOYSA-N 0 0 181.243 0.793 10 0 ACAERN Nc1cncc(Cl)c1-n1cncn1 306532716 345404777 /nfs/dbraw/zinc/40/47/77/345404777.db2.gz MEMRVSCBQXITRZ-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CC(=O)N1C[C@H](CO)CC[C@@H]1C 306533177 345405164 /nfs/dbraw/zinc/40/51/64/345405164.db2.gz MWKPUCBSIROLMY-IONNQARKSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@H]1CC(=O)N(CC[C@H]2CO2)C1 306533168 345405196 /nfs/dbraw/zinc/40/51/96/345405196.db2.gz MVMGUQQGAILTHP-YUMQZZPRSA-N 0 0 169.224 0.644 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]1(O)c1cn(C)nn1 306533053 345405236 /nfs/dbraw/zinc/40/52/36/345405236.db2.gz CFFBNOYXYLFBBP-BKPPORCPSA-N 0 0 197.238 0.200 10 0 ACAERN C[C@@H]1CC(=O)N(CC[C@@H]2CO2)C1 306533165 345405250 /nfs/dbraw/zinc/40/52/50/345405250.db2.gz MVMGUQQGAILTHP-HTQZYQBOSA-N 0 0 169.224 0.644 10 0 ACAERN Cc1cnn(C)c1[C@H](NN)C(F)F 306533205 345405255 /nfs/dbraw/zinc/40/52/55/345405255.db2.gz NCZGEQPZFBQZLJ-YFKPBYRVSA-N 0 0 190.197 0.498 10 0 ACAERN C[C@H]1CC(=O)N(CC[C@@H]2CO2)C1 306533166 345405266 /nfs/dbraw/zinc/40/52/66/345405266.db2.gz MVMGUQQGAILTHP-JGVFFNPUSA-N 0 0 169.224 0.644 10 0 ACAERN Cc1cnn(C)c1[C@@H](NN)C(F)F 306533204 345405281 /nfs/dbraw/zinc/40/52/81/345405281.db2.gz NCZGEQPZFBQZLJ-RXMQYKEDSA-N 0 0 190.197 0.498 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]1(O)c1cn(C)nn1 306533054 345405301 /nfs/dbraw/zinc/40/53/01/345405301.db2.gz CFFBNOYXYLFBBP-FJXKBIBVSA-N 0 0 197.238 0.200 10 0 ACAERN CC(=O)N1C[C@@H](CO)CC[C@H]1C 306533175 345405307 /nfs/dbraw/zinc/40/53/07/345405307.db2.gz MWKPUCBSIROLMY-APPZFPTMSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@H]1CC(=O)N(CC[C@H]2CO2)C1 306533167 345405308 /nfs/dbraw/zinc/40/53/08/345405308.db2.gz MVMGUQQGAILTHP-SFYZADRCSA-N 0 0 169.224 0.644 10 0 ACAERN CC(=O)N1C[C@H](CO)CC[C@H]1C 306533178 345405310 /nfs/dbraw/zinc/40/53/10/345405310.db2.gz MWKPUCBSIROLMY-VXNVDRBHSA-N 0 0 171.240 0.626 10 0 ACAERN CC(=O)N1C[C@@H](CO)CC[C@@H]1C 306533176 345405315 /nfs/dbraw/zinc/40/53/15/345405315.db2.gz MWKPUCBSIROLMY-CBAPKCEASA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@H]1C[C@@](O)(c2cn(C)nn2)[C@@H](C)O1 306533052 345405316 /nfs/dbraw/zinc/40/53/16/345405316.db2.gz CFFBNOYXYLFBBP-BHNWBGBOSA-N 0 0 197.238 0.200 10 0 ACAERN C[C@H]1N[C@@H](c2cncs2)NC1=O 306533519 345405624 /nfs/dbraw/zinc/40/56/24/345405624.db2.gz KELAPAYJABEOQF-INEUFUBQSA-N 0 0 183.236 0.250 10 0 ACAERN C[C@H]1N[C@H](c2cncs2)NC1=O 306533522 345405631 /nfs/dbraw/zinc/40/56/31/345405631.db2.gz KELAPAYJABEOQF-XINAWCOVSA-N 0 0 183.236 0.250 10 0 ACAERN COCOn1nnc2ccccc21 306533596 345405676 /nfs/dbraw/zinc/40/56/76/345405676.db2.gz NKQBZFIMTSJDSF-UHFFFAOYSA-N 0 0 179.179 0.464 10 0 ACAERN O[C@H](c1ccsn1)c1ncc[nH]1 306533537 345405688 /nfs/dbraw/zinc/40/56/88/345405688.db2.gz KGEGOGYPKWMYPZ-ZCFIWIBFSA-N 0 0 181.220 0.948 10 0 ACAERN C[C@@H]1N[C@@H](c2cncs2)NC1=O 306533521 345405739 /nfs/dbraw/zinc/40/57/39/345405739.db2.gz KELAPAYJABEOQF-UJURSFKZSA-N 0 0 183.236 0.250 10 0 ACAERN O[C@@H](c1ccsn1)c1ncc[nH]1 306533536 345405766 /nfs/dbraw/zinc/40/57/66/345405766.db2.gz KGEGOGYPKWMYPZ-LURJTMIESA-N 0 0 181.220 0.948 10 0 ACAERN NC(=O)NC[C@H](O)C1CCCC1 306533263 345405793 /nfs/dbraw/zinc/40/57/93/345405793.db2.gz CQBIWJBYKYMNGU-ZETCQYMHSA-N 0 0 172.228 0.206 10 0 ACAERN NC(=O)NC[C@@H](O)C1CCCC1 306533262 345405839 /nfs/dbraw/zinc/40/58/39/345405839.db2.gz CQBIWJBYKYMNGU-SSDOTTSWSA-N 0 0 172.228 0.206 10 0 ACAERN CC1(C(=O)N2CCC[C@@H]2CO)CC1 306533587 345405902 /nfs/dbraw/zinc/40/59/02/345405902.db2.gz NIOMFKMDXYNNOS-MRVPVSSYSA-N 0 0 183.251 0.770 10 0 ACAERN CN(C)c1noc(-c2cc[nH]n2)n1 306534191 345406342 /nfs/dbraw/zinc/40/63/42/345406342.db2.gz KSDXHBZRQGCMBG-UHFFFAOYSA-N 0 0 179.183 0.526 10 0 ACAERN CC(C)(C)c1ncn(CC(N)=S)n1 306534233 345406420 /nfs/dbraw/zinc/40/64/20/345406420.db2.gz NUKMPDOOHKUTJS-UHFFFAOYSA-N 0 0 198.295 0.862 10 0 ACAERN CC1(CN2CCNC(=O)C2)CCC1 306533805 345406433 /nfs/dbraw/zinc/40/64/33/345406433.db2.gz IAOMSXFMRLEJNY-UHFFFAOYSA-N 0 0 182.267 0.608 10 0 ACAERN CC(C)(O)C(F)(F)C(=O)N1CCC1 306534386 345406787 /nfs/dbraw/zinc/40/67/87/345406787.db2.gz IRGRWCUPQFWYHL-UHFFFAOYSA-N 0 0 193.193 0.625 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1[C@H]2CCO[C@H]21 306534421 345407038 /nfs/dbraw/zinc/40/70/38/345407038.db2.gz IWICJSWUXJKTDQ-SYHAXYEDSA-N 0 0 181.235 0.546 10 0 ACAERN [O-]c1ccc(C2=[NH+]CCN2)cc1F 306534271 345407092 /nfs/dbraw/zinc/40/70/92/345407092.db2.gz NWGYYBMBDZMYHE-UHFFFAOYSA-N 0 0 180.182 0.881 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1[C@@H]2CCO[C@@H]21 306534419 345407180 /nfs/dbraw/zinc/40/71/80/345407180.db2.gz IWICJSWUXJKTDQ-NXRLNHOXSA-N 0 0 181.235 0.546 10 0 ACAERN Cc1nc(CNc2cn(C)nn2)c[nH]1 306534935 345407383 /nfs/dbraw/zinc/40/73/83/345407383.db2.gz JEYTXTXVJDYRMP-UHFFFAOYSA-N 0 0 192.226 0.459 10 0 ACAERN CC[C@@](C)(O)C(=O)c1ncnn1C 306534698 345407421 /nfs/dbraw/zinc/40/74/21/345407421.db2.gz OPISEQGHWOYWDN-MRVPVSSYSA-N 0 0 183.211 0.159 10 0 ACAERN CNC(=O)c1cc(Cl)c(N)nc1C 306534700 345407464 /nfs/dbraw/zinc/40/74/64/345407464.db2.gz OQBSEKGOTWLTCJ-UHFFFAOYSA-N 0 0 199.641 0.985 10 0 ACAERN C[C@@H](O)CNc1cn2ccnc2cn1 306534794 345407469 /nfs/dbraw/zinc/40/74/69/345407469.db2.gz IYFXNIDUABJBAV-SSDOTTSWSA-N 0 0 192.222 0.522 10 0 ACAERN C[C@H]1OCC[C@@H]1NC(=O)N1CCC1 306534971 345407485 /nfs/dbraw/zinc/40/74/85/345407485.db2.gz JIXCGLMPJMYQCP-SFYZADRCSA-N 0 0 184.239 0.579 10 0 ACAERN CCS[C@@H](C)C(=O)NC(N)=O 306534796 345407519 /nfs/dbraw/zinc/40/75/19/345407519.db2.gz IYUMKLWTXXCQJE-BYPYZUCNSA-N 0 0 176.241 0.323 10 0 ACAERN CCS[C@H](C)C(=O)NC(N)=O 306534797 345407572 /nfs/dbraw/zinc/40/75/72/345407572.db2.gz IYUMKLWTXXCQJE-SCSAIBSYSA-N 0 0 176.241 0.323 10 0 ACAERN CC[C@](C)(O)C(=O)c1ncnn1C 306534699 345407610 /nfs/dbraw/zinc/40/76/10/345407610.db2.gz OPISEQGHWOYWDN-QMMMGPOBSA-N 0 0 183.211 0.159 10 0 ACAERN CC(C)[C@@](C)(O)CNC=O 306535441 345407804 /nfs/dbraw/zinc/40/78/04/345407804.db2.gz GCXHIIKLPDNUME-ZETCQYMHSA-N 0 0 145.202 0.139 10 0 ACAERN C[C@H]1CCN(c2nnc(CN)o2)[C@@H]1C 306535268 345407810 /nfs/dbraw/zinc/40/78/10/345407810.db2.gz FUGKUOWYHYNOSH-NKWVEPMBSA-N 0 0 196.254 0.763 10 0 ACAERN C[C@H]1CCN(c2nnc(CN)o2)[C@H]1C 306535267 345407946 /nfs/dbraw/zinc/40/79/46/345407946.db2.gz FUGKUOWYHYNOSH-BQBZGAKWSA-N 0 0 196.254 0.763 10 0 ACAERN CC(C)[C@](C)(O)CNC=O 306535440 345407964 /nfs/dbraw/zinc/40/79/64/345407964.db2.gz GCXHIIKLPDNUME-SSDOTTSWSA-N 0 0 145.202 0.139 10 0 ACAERN C[C@H]1[C@H](C)CCN1c1nnc(CN)o1 306535270 345407978 /nfs/dbraw/zinc/40/79/78/345407978.db2.gz FUGKUOWYHYNOSH-RQJHMYQMSA-N 0 0 196.254 0.763 10 0 ACAERN Cn1ncc(C(=O)c2cccnc2)n1 306535822 345408301 /nfs/dbraw/zinc/40/83/01/345408301.db2.gz GSDAETOHQZZFKO-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN CC(C)c1ncn([C@@H](C)C(N)=O)n1 306535620 345408498 /nfs/dbraw/zinc/40/84/98/345408498.db2.gz PUSSHZPXHPDJHJ-LURJTMIESA-N 0 0 182.227 0.448 10 0 ACAERN CC(C)c1ncn([C@H](C)C(N)=O)n1 306535622 345408567 /nfs/dbraw/zinc/40/85/67/345408567.db2.gz PUSSHZPXHPDJHJ-ZCFIWIBFSA-N 0 0 182.227 0.448 10 0 ACAERN C[C@H]1CCC12CC(=O)NC(=O)C2 306535533 345408570 /nfs/dbraw/zinc/40/85/70/345408570.db2.gz POVCEEVOHITSIA-LURJTMIESA-N 0 0 167.208 0.839 10 0 ACAERN C[C@@H]1CCC12CC(=O)NC(=O)C2 306535535 345408579 /nfs/dbraw/zinc/40/85/79/345408579.db2.gz POVCEEVOHITSIA-ZCFIWIBFSA-N 0 0 167.208 0.839 10 0 ACAERN O=C1NC(=O)[C@H](CC2CCCC2)N1 306536295 345408772 /nfs/dbraw/zinc/40/87/72/345408772.db2.gz HEZGPQWSZMNCDB-ZETCQYMHSA-N 0 0 182.223 0.775 10 0 ACAERN O=C1NC(=O)[C@@H](CC2CCCC2)N1 306536294 345408776 /nfs/dbraw/zinc/40/87/76/345408776.db2.gz HEZGPQWSZMNCDB-SSDOTTSWSA-N 0 0 182.223 0.775 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)NCCO 306536089 345408781 /nfs/dbraw/zinc/40/87/81/345408781.db2.gz QIIAALCOHMKRGB-KNVOCYPGSA-N 0 0 172.228 0.171 10 0 ACAERN CC(C)[C@@H]1NC(=S)N(C2CC2)C1=O 306536024 345408807 /nfs/dbraw/zinc/40/88/07/345408807.db2.gz KGBAXCDPXDCFRL-ZETCQYMHSA-N 0 0 198.291 0.890 10 0 ACAERN CC(C)[C@H]1NC(=S)N(C2CC2)C1=O 306536022 345408991 /nfs/dbraw/zinc/40/89/91/345408991.db2.gz KGBAXCDPXDCFRL-SSDOTTSWSA-N 0 0 198.291 0.890 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)NCCO 306536090 345409073 /nfs/dbraw/zinc/40/90/73/345409073.db2.gz QIIAALCOHMKRGB-RNFRBKRXSA-N 0 0 172.228 0.171 10 0 ACAERN CCC(C)(C)N1C(=O)CNCC1=O 306536182 345409085 /nfs/dbraw/zinc/40/90/85/345409085.db2.gz MVMIWDSQEGVUEF-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)NCCO 306536088 345409113 /nfs/dbraw/zinc/40/91/13/345409113.db2.gz QIIAALCOHMKRGB-BQBZGAKWSA-N 0 0 172.228 0.171 10 0 ACAERN CC[C@H](C)N1C(=O)NC2(CC2)C1=O 306536428 345409341 /nfs/dbraw/zinc/40/93/41/345409341.db2.gz KRFUIRADIMOXIO-LURJTMIESA-N 0 0 182.223 0.869 10 0 ACAERN COC(=N)c1cn(C(C)C)nn1 306536589 345409441 /nfs/dbraw/zinc/40/94/41/345409441.db2.gz QNEOCMDLAAIBEQ-UHFFFAOYSA-N 0 0 168.200 0.831 10 0 ACAERN CN(C)CC(=O)c1ccsn1 306536707 345409535 /nfs/dbraw/zinc/40/95/35/345409535.db2.gz HOABFZAOZMDADF-UHFFFAOYSA-N 0 0 170.237 0.887 10 0 ACAERN CC[C@@H](C)N1C(=O)NC2(CC2)C1=O 306536429 345409664 /nfs/dbraw/zinc/40/96/64/345409664.db2.gz KRFUIRADIMOXIO-ZCFIWIBFSA-N 0 0 182.223 0.869 10 0 ACAERN COC1(CN2CCNC2=O)CCCC1 306536700 345409697 /nfs/dbraw/zinc/40/96/97/345409697.db2.gz HNJCOJRGIHZBOS-UHFFFAOYSA-N 0 0 198.266 0.971 10 0 ACAERN CC(C)(C)[C@@H](NN)c1cn[nH]c1 306537292 345409858 /nfs/dbraw/zinc/40/98/58/345409858.db2.gz RHJGIEXOBPFGGS-ZETCQYMHSA-N 0 0 168.244 0.960 10 0 ACAERN Cn1ncnc1[Si](C)(C)C 306537152 345409886 /nfs/dbraw/zinc/40/98/86/345409886.db2.gz LEBYPOGIEREEOF-UHFFFAOYSA-N 0 0 155.277 0.360 10 0 ACAERN C[C@H]1C[C@H](Nc2cnn(C)c2)C(=O)O1 306536850 345409924 /nfs/dbraw/zinc/40/99/24/345409924.db2.gz HUBSVDLUBIQYAB-XPUUQOCRSA-N 0 0 195.222 0.536 10 0 ACAERN CC[C@@H](C)[C@@]1(C)NC(=O)CN1C 306537326 345409997 /nfs/dbraw/zinc/40/99/97/345409997.db2.gz RKAQZMMYIWJFSB-APPZFPTMSA-N 0 0 170.256 0.810 10 0 ACAERN CC(C)[C@@H](O)C(=O)c1ncnn1C 306537244 345410041 /nfs/dbraw/zinc/41/00/41/345410041.db2.gz RCOVTBWDOSGGSR-ZCFIWIBFSA-N 0 0 183.211 0.015 10 0 ACAERN C[C@@H]1C[C@H](Nc2cnn(C)c2)C(=O)O1 306536849 345410138 /nfs/dbraw/zinc/41/01/38/345410138.db2.gz HUBSVDLUBIQYAB-SVRRBLITSA-N 0 0 195.222 0.536 10 0 ACAERN CC(C)[C@H](O)C(=O)c1ncnn1C 306537242 345410152 /nfs/dbraw/zinc/41/01/52/345410152.db2.gz RCOVTBWDOSGGSR-LURJTMIESA-N 0 0 183.211 0.015 10 0 ACAERN CC[C@H](C)[C@@]1(C)NC(=O)CN1C 306537327 345410165 /nfs/dbraw/zinc/41/01/65/345410165.db2.gz RKAQZMMYIWJFSB-CBAPKCEASA-N 0 0 170.256 0.810 10 0 ACAERN CC(C)(C)[C@H](NN)c1cn[nH]c1 306537291 345410231 /nfs/dbraw/zinc/41/02/31/345410231.db2.gz RHJGIEXOBPFGGS-SSDOTTSWSA-N 0 0 168.244 0.960 10 0 ACAERN C[C@@H]1C[C@@H](Nc2cnn(C)c2)C(=O)O1 306536847 345410251 /nfs/dbraw/zinc/41/02/51/345410251.db2.gz HUBSVDLUBIQYAB-HTRCEHHLSA-N 0 0 195.222 0.536 10 0 ACAERN C[C@H]1C[C@@H](Nc2cnn(C)c2)C(=O)O1 306536848 345410268 /nfs/dbraw/zinc/41/02/68/345410268.db2.gz HUBSVDLUBIQYAB-POYBYMJQSA-N 0 0 195.222 0.536 10 0 ACAERN CN1CC(=O)N(C2(C)CCC2)C1=O 306537463 345410367 /nfs/dbraw/zinc/41/03/67/345410367.db2.gz OBMSTZGNTBYWTD-UHFFFAOYSA-N 0 0 182.223 0.823 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)[C@@H]1CO[C@H](C)C1 306537547 345410506 /nfs/dbraw/zinc/41/05/06/345410506.db2.gz OCIFVIRNXXOLNM-KZVJFYERSA-N 0 0 183.251 0.936 10 0 ACAERN COC[C@@H]1Nc2cnccc2NC1=O 306537359 345410641 /nfs/dbraw/zinc/41/06/41/345410641.db2.gz IIQMRMODMUHUPG-QMMMGPOBSA-N 0 0 193.206 0.461 10 0 ACAERN C[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]2C)CO1 306537557 345410672 /nfs/dbraw/zinc/41/06/72/345410672.db2.gz OCIFVIRNXXOLNM-LURQLKTLSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1C[C@H](C(=O)N[C@H]2C[C@H]2C)CO1 306537535 345410680 /nfs/dbraw/zinc/41/06/80/345410680.db2.gz OCIFVIRNXXOLNM-HXFLIBJXSA-N 0 0 183.251 0.936 10 0 ACAERN COC[C@H]1Nc2cnccc2NC1=O 306537358 345410702 /nfs/dbraw/zinc/41/07/02/345410702.db2.gz IIQMRMODMUHUPG-MRVPVSSYSA-N 0 0 193.206 0.461 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)[C@@H]1CO[C@H](C)C1 306537566 345410727 /nfs/dbraw/zinc/41/07/27/345410727.db2.gz OCIFVIRNXXOLNM-UYXSQOIJSA-N 0 0 183.251 0.936 10 0 ACAERN CC[C@H](C)[C@]1(C)NC(=O)CN1C 306537636 345410907 /nfs/dbraw/zinc/41/09/07/345410907.db2.gz RKAQZMMYIWJFSB-IONNQARKSA-N 0 0 170.256 0.810 10 0 ACAERN CN1C(=O)N[C@@H](CC(F)F)C1=O 306537743 345410973 /nfs/dbraw/zinc/41/09/73/345410973.db2.gz RVCHUGWTTLVXQH-VKHMYHEASA-N 0 0 178.138 0.192 10 0 ACAERN C=CS(=O)(=O)N1CCOC[C@H]1C 306537638 345411046 /nfs/dbraw/zinc/41/10/46/345411046.db2.gz RKBMORASMQTZFV-SSDOTTSWSA-N 0 0 191.252 0.180 10 0 ACAERN C=CS(=O)(=O)N1CCOC[C@@H]1C 306537639 345411064 /nfs/dbraw/zinc/41/10/64/345411064.db2.gz RKBMORASMQTZFV-ZETCQYMHSA-N 0 0 191.252 0.180 10 0 ACAERN CN1C(=O)N[C@H](CC(F)F)C1=O 306537742 345411066 /nfs/dbraw/zinc/41/10/66/345411066.db2.gz RVCHUGWTTLVXQH-GSVOUGTGSA-N 0 0 178.138 0.192 10 0 ACAERN Cc1cc(CNC2COC2)nc(C)n1 306537977 345411385 /nfs/dbraw/zinc/41/13/85/345411385.db2.gz LVWASAZKDRYYJA-UHFFFAOYSA-N 0 0 193.250 0.582 10 0 ACAERN CC(C)(NC(=O)C1CCC1)C(N)=O 306537994 345411678 /nfs/dbraw/zinc/41/16/78/345411678.db2.gz LXKQPMWTYYNZPK-UHFFFAOYSA-N 0 0 184.239 0.167 10 0 ACAERN FCCCNc1nccn2cnnc12 306537976 345411694 /nfs/dbraw/zinc/41/16/94/345411694.db2.gz LVSDGIGUUJJRBJ-UHFFFAOYSA-N 0 0 195.201 0.896 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CC[C@@H](O)C1 306538371 345411910 /nfs/dbraw/zinc/41/19/10/345411910.db2.gz MEKPTFNZVFSMER-XAVMHZPKSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CC[C@H](O)C1 306538372 345411947 /nfs/dbraw/zinc/41/19/47/345411947.db2.gz MEKPTFNZVFSMER-XGEHTFHBSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@H]1OCC[C@@H]1NCc1nnco1 306538444 345411965 /nfs/dbraw/zinc/41/19/65/345411965.db2.gz MKSMOQHXWFANGO-RQJHMYQMSA-N 0 0 183.211 0.337 10 0 ACAERN C[C@@H]1OCC[C@H]1NCc1nnco1 306538439 345412002 /nfs/dbraw/zinc/41/20/02/345412002.db2.gz MKSMOQHXWFANGO-NKWVEPMBSA-N 0 0 183.211 0.337 10 0 ACAERN C[C@@H]1CCCN1c1ncnc(N)n1 306538530 345412031 /nfs/dbraw/zinc/41/20/31/345412031.db2.gz SWRDDZJWCMTKKD-ZCFIWIBFSA-N 0 0 179.227 0.443 10 0 ACAERN CCCC(=O)N1CC(=O)N(C)C1 306538536 345412063 /nfs/dbraw/zinc/41/20/63/345412063.db2.gz SWYQPYZGSVYSBX-UHFFFAOYSA-N 0 0 170.212 0.045 10 0 ACAERN C[C@H](O)Cc1cc(O)cc(=O)o1 306538491 345412083 /nfs/dbraw/zinc/41/20/83/345412083.db2.gz STGHXGDIWBHEAJ-YFKPBYRVSA-N 0 0 170.164 0.269 10 0 ACAERN C[C@H]1OCC[C@H]1NCc1nnco1 306538442 345412124 /nfs/dbraw/zinc/41/21/24/345412124.db2.gz MKSMOQHXWFANGO-RNFRBKRXSA-N 0 0 183.211 0.337 10 0 ACAERN Nc1ccc(C(=O)NCCF)c(N)c1 306538383 345412239 /nfs/dbraw/zinc/41/22/39/345412239.db2.gz MHCKSVRWKNGITA-UHFFFAOYSA-N 0 0 197.213 0.550 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CC[C@H](O)C1 306538370 345412244 /nfs/dbraw/zinc/41/22/44/345412244.db2.gz MEKPTFNZVFSMER-HXFLIBJXSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@H]1OCC[C@@H]1NCc1nnco1 306538437 345412302 /nfs/dbraw/zinc/41/23/02/345412302.db2.gz MKSMOQHXWFANGO-BQBZGAKWSA-N 0 0 183.211 0.337 10 0 ACAERN C[C@@H](O)Cc1cc(O)cc(=O)o1 306538490 345412317 /nfs/dbraw/zinc/41/23/17/345412317.db2.gz STGHXGDIWBHEAJ-RXMQYKEDSA-N 0 0 170.164 0.269 10 0 ACAERN C[C@H]1CCCN1c1ncnc(N)n1 306538529 345412357 /nfs/dbraw/zinc/41/23/57/345412357.db2.gz SWRDDZJWCMTKKD-LURJTMIESA-N 0 0 179.227 0.443 10 0 ACAERN NCc1snnc1[C@H]1CCCO1 306538854 345412526 /nfs/dbraw/zinc/41/25/26/345412526.db2.gz UDTYDHHUWKZMRL-RXMQYKEDSA-N 0 0 185.252 0.848 10 0 ACAERN Cc1nsc([C@]2(N)CCCOC2)n1 306538882 345412536 /nfs/dbraw/zinc/41/25/36/345412536.db2.gz UFSZMOGHRHELGN-QMMMGPOBSA-N 0 0 199.279 0.811 10 0 ACAERN [O-]c1cc(F)cc(C2=[NH+]CCN2)c1 306538834 345412704 /nfs/dbraw/zinc/41/27/04/345412704.db2.gz UAPHZJXWIAISTD-UHFFFAOYSA-N 0 0 180.182 0.881 10 0 ACAERN CC(C)(C)C(C)(C)c1nnc(N)n1N 306538948 345412734 /nfs/dbraw/zinc/41/27/34/345412734.db2.gz MSPCTXRYAHFAQG-UHFFFAOYSA-N 0 0 197.286 0.898 10 0 ACAERN CCNC(=O)c1cnc(NC)nc1 306538883 345412856 /nfs/dbraw/zinc/41/28/56/345412856.db2.gz UGOBTYRYKIOYPR-UHFFFAOYSA-N 0 0 180.211 0.268 10 0 ACAERN Cc1nsc([C@@]2(N)CCCOC2)n1 306538881 345412858 /nfs/dbraw/zinc/41/28/58/345412858.db2.gz UFSZMOGHRHELGN-MRVPVSSYSA-N 0 0 199.279 0.811 10 0 ACAERN NCc1snnc1[C@@H]1CCCO1 306538855 345412873 /nfs/dbraw/zinc/41/28/73/345412873.db2.gz UDTYDHHUWKZMRL-YFKPBYRVSA-N 0 0 185.252 0.848 10 0 ACAERN C[S@](=O)NCc1ccc(N)nc1 306539363 345413158 /nfs/dbraw/zinc/41/31/58/345413158.db2.gz NCBILYJNCCQTLJ-LBPRGKRZSA-N 0 0 185.252 0.047 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C1=COCCO1 306539417 345413214 /nfs/dbraw/zinc/41/32/14/345413214.db2.gz NHHCEZRKTPLDDD-RNFRBKRXSA-N 0 0 183.207 0.399 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)C1(C)COC1 306539321 345413216 /nfs/dbraw/zinc/41/32/16/345413216.db2.gz QJBHQXFHZRTTCO-YUMQZZPRSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)C1(C)COC1 306539318 345413287 /nfs/dbraw/zinc/41/32/87/345413287.db2.gz QJBHQXFHZRTTCO-JGVFFNPUSA-N 0 0 183.251 0.938 10 0 ACAERN CC1CN(C(=O)[C@@H]2CCCO2)C1 306539524 345413340 /nfs/dbraw/zinc/41/33/40/345413340.db2.gz UZDVWXSOOWYAGP-QMMMGPOBSA-N 0 0 169.224 0.644 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1=COCCO1 306539415 345413361 /nfs/dbraw/zinc/41/33/61/345413361.db2.gz NHHCEZRKTPLDDD-BQBZGAKWSA-N 0 0 183.207 0.399 10 0 ACAERN C[S@@](=O)NCc1ccc(N)nc1 306539361 345413417 /nfs/dbraw/zinc/41/34/17/345413417.db2.gz NCBILYJNCCQTLJ-GFCCVEGCSA-N 0 0 185.252 0.047 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)C1=COCCO1 306539418 345413423 /nfs/dbraw/zinc/41/34/23/345413423.db2.gz NHHCEZRKTPLDDD-RQJHMYQMSA-N 0 0 183.207 0.399 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1=COCCO1 306539416 345413463 /nfs/dbraw/zinc/41/34/63/345413463.db2.gz NHHCEZRKTPLDDD-NKWVEPMBSA-N 0 0 183.207 0.399 10 0 ACAERN CC1(C)CC[C@@H]1Nc1n[nH]c(N)n1 306539684 345413793 /nfs/dbraw/zinc/41/37/93/345413793.db2.gz VLRJMFMMOBHJTQ-YFKPBYRVSA-N 0 0 181.243 0.987 10 0 ACAERN CC1(C)CC[C@H]1Nc1n[nH]c(N)n1 306539681 345413821 /nfs/dbraw/zinc/41/38/21/345413821.db2.gz VLRJMFMMOBHJTQ-RXMQYKEDSA-N 0 0 181.243 0.987 10 0 ACAERN COC(C)(C)c1ncn(C)c1N 306539876 345413919 /nfs/dbraw/zinc/41/39/19/345413919.db2.gz OENGXQJCDATFDR-UHFFFAOYSA-N 0 0 169.228 0.884 10 0 ACAERN CC1=NCCN1c1cccnn1 306540117 345414186 /nfs/dbraw/zinc/41/41/86/345414186.db2.gz VWQMEBMWALJINT-UHFFFAOYSA-N 0 0 162.196 0.715 10 0 ACAERN C[C@H](NC(=O)[C@@H](C)O)C(C)(C)C 306539948 345414223 /nfs/dbraw/zinc/41/42/23/345414223.db2.gz VNMZOECBHTWMEM-RQJHMYQMSA-N 0 0 173.256 0.918 10 0 ACAERN CC(C)O[C@@H]1CC[C@H](O)[C@@H](CO)O1 306540058 345414284 /nfs/dbraw/zinc/41/42/84/345414284.db2.gz VSMZUSYLBOUYLE-YIZRAAEISA-N 0 0 190.239 0.270 10 0 ACAERN CC1CN(C(=O)c2ncccn2)C1 306540260 345414303 /nfs/dbraw/zinc/41/43/03/345414303.db2.gz OOQNNAXSWWVPJD-UHFFFAOYSA-N 0 0 177.207 0.569 10 0 ACAERN CC[C@@H](C)N1C(=O)[C@H](C)NC1=S 306540140 345414323 /nfs/dbraw/zinc/41/43/23/345414323.db2.gz RIKSDUWRCDSMAP-RITPCOANSA-N 0 0 186.280 0.890 10 0 ACAERN CC[C@@H](C)N1C(=O)[C@@H](C)NC1=S 306540139 345414334 /nfs/dbraw/zinc/41/43/34/345414334.db2.gz RIKSDUWRCDSMAP-PHDIDXHHSA-N 0 0 186.280 0.890 10 0 ACAERN CCNC(=O)c1ccc(=O)oc1 306540112 345414355 /nfs/dbraw/zinc/41/43/55/345414355.db2.gz RFASQAIZXLOYRE-UHFFFAOYSA-N 0 0 167.164 0.390 10 0 ACAERN C[C@@H](O)C(=O)N[C@H](C)C(C)(C)C 306539947 345414357 /nfs/dbraw/zinc/41/43/57/345414357.db2.gz VNMZOECBHTWMEM-RNFRBKRXSA-N 0 0 173.256 0.918 10 0 ACAERN CC[C@H](C)N1C(=O)[C@@H](C)NC1=S 306540138 345414459 /nfs/dbraw/zinc/41/44/59/345414459.db2.gz RIKSDUWRCDSMAP-NTSWFWBYSA-N 0 0 186.280 0.890 10 0 ACAERN CC[C@H](C)N1C(=O)[C@H](C)NC1=S 306540141 345414461 /nfs/dbraw/zinc/41/44/61/345414461.db2.gz RIKSDUWRCDSMAP-WDSKDSINSA-N 0 0 186.280 0.890 10 0 ACAERN CCNc1ccnc(C(=N)N)n1 306540711 345414775 /nfs/dbraw/zinc/41/47/75/345414775.db2.gz WRSUOBBQMWFAIO-UHFFFAOYSA-N 0 0 165.200 0.192 10 0 ACAERN CC[C@H](C)[C@]1(C)NC(=O)[C@@H](C)N1 306541350 345415367 /nfs/dbraw/zinc/41/53/67/345415367.db2.gz XNJMVVMFXCJDNJ-OOZYFLPDSA-N 0 0 170.256 0.857 10 0 ACAERN COc1cnn(-c2nccnc2N)c1 306541626 345415520 /nfs/dbraw/zinc/41/55/20/345415520.db2.gz PZOPLJRYBTVSKT-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN C[C@@H]1CCN2[C@@H](C1)C(=O)NC2(C)C 306541499 345415537 /nfs/dbraw/zinc/41/55/37/345415537.db2.gz PTRZXWAJKSSLFZ-SFYZADRCSA-N 0 0 182.267 0.953 10 0 ACAERN Cc1cnn(C)c1[C@@H](NN)C1CC1 306541675 345415564 /nfs/dbraw/zinc/41/55/64/345415564.db2.gz XVENRHIKIBHCIJ-QMMMGPOBSA-N 0 0 180.255 0.643 10 0 ACAERN CCCN1C(=O)[C@H](C)NC1(C)C 306541732 345415565 /nfs/dbraw/zinc/41/55/65/345415565.db2.gz XYFIBSPENBDOBS-ZETCQYMHSA-N 0 0 170.256 0.953 10 0 ACAERN Cc1cnn(C)c1[C@H](NN)C1CC1 306541413 345415570 /nfs/dbraw/zinc/41/55/70/345415570.db2.gz XVENRHIKIBHCIJ-MRVPVSSYSA-N 0 0 180.255 0.643 10 0 ACAERN C[C@H]1CCN2[C@@H](C1)C(=O)NC2(C)C 306541500 345415581 /nfs/dbraw/zinc/41/55/81/345415581.db2.gz PTRZXWAJKSSLFZ-YUMQZZPRSA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)=CC1(O)COCCOC1 306541400 345415630 /nfs/dbraw/zinc/41/56/30/345415630.db2.gz XSSSVNBSBLGHCU-UHFFFAOYSA-N 0 0 172.224 0.731 10 0 ACAERN C[C@@H]1CCN2[C@H](C1)C(=O)NC2(C)C 306541497 345415642 /nfs/dbraw/zinc/41/56/42/345415642.db2.gz PTRZXWAJKSSLFZ-HTQZYQBOSA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@H](C)[C@]1(C)NC(=O)[C@H](C)N1 306541351 345415672 /nfs/dbraw/zinc/41/56/72/345415672.db2.gz XNJMVVMFXCJDNJ-ZKWXMUAHSA-N 0 0 170.256 0.857 10 0 ACAERN CC[C@H](C)[C@@]1(C)NC(=O)[C@@H](C)N1 306541349 345415692 /nfs/dbraw/zinc/41/56/92/345415692.db2.gz XNJMVVMFXCJDNJ-LKEWCRSYSA-N 0 0 170.256 0.857 10 0 ACAERN C[C@@H]1CCN(c2ncnc(N)n2)C1 306541328 345415700 /nfs/dbraw/zinc/41/57/00/345415700.db2.gz XKFNFXIMQQFQAI-ZCFIWIBFSA-N 0 0 179.227 0.300 10 0 ACAERN C[C@H]1CCN2[C@H](C1)C(=O)NC2(C)C 306541498 345415726 /nfs/dbraw/zinc/41/57/26/345415726.db2.gz PTRZXWAJKSSLFZ-JGVFFNPUSA-N 0 0 182.267 0.953 10 0 ACAERN CCCN1C(=O)[C@@H](C)NC1(C)C 306541731 345415746 /nfs/dbraw/zinc/41/57/46/345415746.db2.gz XYFIBSPENBDOBS-SSDOTTSWSA-N 0 0 170.256 0.953 10 0 ACAERN C[C@H]1CCN(c2ncnc(N)n2)C1 306541327 345415759 /nfs/dbraw/zinc/41/57/59/345415759.db2.gz XKFNFXIMQQFQAI-LURJTMIESA-N 0 0 179.227 0.300 10 0 ACAERN CC[C@H](C)[C@@]1(C)NC(=O)[C@H](C)N1 306541348 345415762 /nfs/dbraw/zinc/41/57/62/345415762.db2.gz XNJMVVMFXCJDNJ-ACLDMZEESA-N 0 0 170.256 0.857 10 0 ACAERN Cc1cnn(C)c1/C=C(/[NH3+])C(=O)[O-] 306542165 345415909 /nfs/dbraw/zinc/41/59/09/345415909.db2.gz YSHCGEKEVOSQAS-ZZXKWVIFSA-N 0 0 181.195 0.113 10 0 ACAERN CC(C)N(C)C(=O)N1CC[C@@H](O)C1 306542061 345415916 /nfs/dbraw/zinc/41/59/16/345415916.db2.gz QJRKYRJYDQRIRZ-MRVPVSSYSA-N 0 0 186.255 0.513 10 0 ACAERN COc1cc([C@@H](O)[C@@H](C)O)sn1 306541985 345415986 /nfs/dbraw/zinc/41/59/86/345415986.db2.gz QBSYFVCBIPYAFI-FBCQKBJTSA-N 0 0 189.236 0.566 10 0 ACAERN NNc1ccncc1C(=O)NCCF 306542013 345416010 /nfs/dbraw/zinc/41/60/10/345416010.db2.gz QESIYVIPPSFSSR-UHFFFAOYSA-N 0 0 198.201 0.067 10 0 ACAERN CC1(NC(=O)c2ccnnc2)CC1 306542012 345416049 /nfs/dbraw/zinc/41/60/49/345416049.db2.gz QEOFCDQXEYRQMC-UHFFFAOYSA-N 0 0 177.207 0.759 10 0 ACAERN COc1cc([C@H](O)[C@H](C)O)sn1 306541991 345416109 /nfs/dbraw/zinc/41/61/09/345416109.db2.gz QBSYFVCBIPYAFI-MHTLYPKNSA-N 0 0 189.236 0.566 10 0 ACAERN COc1cc([C@H](O)[C@@H](C)O)sn1 306541979 345416131 /nfs/dbraw/zinc/41/61/31/345416131.db2.gz QBSYFVCBIPYAFI-CLZZGJSISA-N 0 0 189.236 0.566 10 0 ACAERN COc1cc([C@@H](O)[C@H](C)O)sn1 306541990 345416257 /nfs/dbraw/zinc/41/62/57/345416257.db2.gz QBSYFVCBIPYAFI-FFWSUHOLSA-N 0 0 189.236 0.566 10 0 ACAERN CN1CN(CCCF)CC1=O 306542053 345416388 /nfs/dbraw/zinc/41/63/88/345416388.db2.gz QJIPNZNTPHWDRN-UHFFFAOYSA-N 0 0 160.192 0.078 10 0 ACAERN C[C@@H]1OCC[C@]1(O)C1=COCC1 306542511 345416516 /nfs/dbraw/zinc/41/65/16/345416516.db2.gz ZEFJYDFBDNLXQM-IONNQARKSA-N 0 0 170.208 0.831 10 0 ACAERN Cn1cnc(C(=O)c2ccnnc2)c1 306542342 345416587 /nfs/dbraw/zinc/41/65/87/345416587.db2.gz QPWXDHPYVKJFRL-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN NN[C@H](c1ccc[nH]1)[C@@H]1CCOC1 306542454 345416657 /nfs/dbraw/zinc/41/66/57/345416657.db2.gz YXJCPAYYRGDGBE-APPZFPTMSA-N 0 0 181.239 0.556 10 0 ACAERN C[C@@H]1OCC[C@@]1(O)C1=COCC1 306542510 345416660 /nfs/dbraw/zinc/41/66/60/345416660.db2.gz ZEFJYDFBDNLXQM-CBAPKCEASA-N 0 0 170.208 0.831 10 0 ACAERN NN[C@@H](c1ccc[nH]1)[C@@H]1CCOC1 306542457 345416665 /nfs/dbraw/zinc/41/66/65/345416665.db2.gz YXJCPAYYRGDGBE-VXNVDRBHSA-N 0 0 181.239 0.556 10 0 ACAERN CNc1ncnc2sc(CO)nc12 306542801 345416699 /nfs/dbraw/zinc/41/66/99/345416699.db2.gz RKEQFXVKTJYLKE-UHFFFAOYSA-N 0 0 196.235 0.620 10 0 ACAERN C[C@H]1OCC[C@@]1(O)C1=COCC1 306542509 345416737 /nfs/dbraw/zinc/41/67/37/345416737.db2.gz ZEFJYDFBDNLXQM-APPZFPTMSA-N 0 0 170.208 0.831 10 0 ACAERN NN[C@H](c1ccc[nH]1)[C@H]1CCOC1 306542455 345416804 /nfs/dbraw/zinc/41/68/04/345416804.db2.gz YXJCPAYYRGDGBE-CBAPKCEASA-N 0 0 181.239 0.556 10 0 ACAERN CC(C)[C@@H](O)C(=O)N[C@@H]1CC1(C)C 306542780 345416824 /nfs/dbraw/zinc/41/68/24/345416824.db2.gz RIJHVXWGXBKAQD-HTQZYQBOSA-N 0 0 185.267 0.918 10 0 ACAERN Cc1coc(NCC(=O)NC2CC2)n1 306542402 345416855 /nfs/dbraw/zinc/41/68/55/345416855.db2.gz QWWYAXAXJGFOLV-UHFFFAOYSA-N 0 0 195.222 0.674 10 0 ACAERN NN[C@@H](c1ccc[nH]1)[C@H]1CCOC1 306542456 345416934 /nfs/dbraw/zinc/41/69/34/345416934.db2.gz YXJCPAYYRGDGBE-IONNQARKSA-N 0 0 181.239 0.556 10 0 ACAERN O=C1NC(=S)N[C@]12CCC[C@@H]1C[C@@H]12 306543113 345417110 /nfs/dbraw/zinc/41/71/10/345417110.db2.gz ZYRRZRISGXKXED-JHEQGTHGSA-N 0 0 196.275 0.961 10 0 ACAERN Cc1nn(C)c2c1nc(N)n2CCF 306543131 345417116 /nfs/dbraw/zinc/41/71/16/345417116.db2.gz RNFYQQKEYOLVEH-UHFFFAOYSA-N 0 0 197.217 0.630 10 0 ACAERN COCC(=O)c1cn[nH]c1 306543217 345417159 /nfs/dbraw/zinc/41/71/59/345417159.db2.gz RXUJGRYQEXOYCI-UHFFFAOYSA-N 0 0 140.142 0.239 10 0 ACAERN C[C@H](O)C(=O)N[C@H]1[C@H]2CCC[C@H]21 306543052 345417188 /nfs/dbraw/zinc/41/71/88/345417188.db2.gz ZQWPWWKEOMAZLI-HSNKUXOKSA-N 0 0 169.224 0.282 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1[C@H]2CCC[C@H]21 306543054 345417220 /nfs/dbraw/zinc/41/72/20/345417220.db2.gz ZQWPWWKEOMAZLI-OOJXKGFFSA-N 0 0 169.224 0.282 10 0 ACAERN CC1CN(Cc2nccn2C)C1 306543029 345417236 /nfs/dbraw/zinc/41/72/36/345417236.db2.gz ZPLRWAZBFHYYKQ-UHFFFAOYSA-N 0 0 165.240 0.872 10 0 ACAERN C[C@H](O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 306543056 345417240 /nfs/dbraw/zinc/41/72/40/345417240.db2.gz ZQWPWWKEOMAZLI-RULNZFCNSA-N 0 0 169.224 0.282 10 0 ACAERN O=C1NC(=S)N[C@]12CCC[C@H]1C[C@H]12 306543115 345417330 /nfs/dbraw/zinc/41/73/30/345417330.db2.gz ZYRRZRISGXKXED-MYINAIGISA-N 0 0 196.275 0.961 10 0 ACAERN CC1=CCN(C(=O)[C@@H]2CCO2)CC1 306543839 345417596 /nfs/dbraw/zinc/41/75/96/345417596.db2.gz XBTNLQQSJUYLSL-VIFPVBQESA-N 0 0 181.235 0.954 10 0 ACAERN CCNC(=O)N1CC(C)(F)C1 306543658 345417656 /nfs/dbraw/zinc/41/76/56/345417656.db2.gz SSNWKJBDRCGUCB-UHFFFAOYSA-N 0 0 160.192 0.760 10 0 ACAERN CC1=CCN(C(=O)[C@H]2CCO2)CC1 306543838 345417816 /nfs/dbraw/zinc/41/78/16/345417816.db2.gz XBTNLQQSJUYLSL-SECBINFHSA-N 0 0 181.235 0.954 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@]1(F)CCOC1 306544101 345418034 /nfs/dbraw/zinc/41/80/34/345418034.db2.gz UGPWZOWFUWUHTA-BKPPORCPSA-N 0 0 187.214 0.640 10 0 ACAERN C[C@@H](CO)Nc1cncc(N(C)C)n1 306543859 345418118 /nfs/dbraw/zinc/41/81/18/345418118.db2.gz SYVYKODOGPNMOD-ZETCQYMHSA-N 0 0 196.254 0.335 10 0 ACAERN Cc1coc(NCCn2ccnn2)n1 306544079 345418121 /nfs/dbraw/zinc/41/81/21/345418121.db2.gz UEEHDWMAEHXLOZ-UHFFFAOYSA-N 0 0 193.210 0.687 10 0 ACAERN C/C=C(/C)C(=O)N1CC[NH2+][C@H](C)C1 306544004 345418123 /nfs/dbraw/zinc/41/81/23/345418123.db2.gz XHRWTUUISPDGOM-USYJTPIQSA-N 0 0 182.267 0.773 10 0 ACAERN C/C=C(/C)C(=O)N1CC[NH2+][C@@H](C)C1 306544003 345418140 /nfs/dbraw/zinc/41/81/40/345418140.db2.gz XHRWTUUISPDGOM-OTOXVQDCSA-N 0 0 182.267 0.773 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@]1(F)CCOC1 306544102 345418303 /nfs/dbraw/zinc/41/83/03/345418303.db2.gz UGPWZOWFUWUHTA-FJXKBIBVSA-N 0 0 187.214 0.640 10 0 ACAERN Cc1nnc(NC[C@H]2[C@@H]3COC[C@H]23)o1 306544414 345418679 /nfs/dbraw/zinc/41/86/79/345418679.db2.gz UZJDTVDYHJUGEF-WHUPJOBBSA-N 0 0 195.222 0.682 10 0 ACAERN CC(=O)Nc1c(C(C)=O)cnn1C 306544427 345418697 /nfs/dbraw/zinc/41/86/97/345418697.db2.gz UZVHNOYLUOFAPX-UHFFFAOYSA-N 0 0 181.195 0.581 10 0 ACAERN C[C@@H](CF)NC(=O)C1=CCCO1 306545143 345419395 /nfs/dbraw/zinc/41/93/95/345419395.db2.gz CTKWDSHGVDQJKT-LURJTMIESA-N 0 0 173.187 0.765 10 0 ACAERN CC(=O)N[C@@H](C)Cn1cc(C)cn1 306545280 345419227 /nfs/dbraw/zinc/41/92/27/345419227.db2.gz ARQDEYUTBZKDKS-QMMMGPOBSA-N 0 0 181.239 0.716 10 0 ACAERN NC1=NC(=O)N[C@]12CCC[C@H]1C[C@H]12 306544898 345419281 /nfs/dbraw/zinc/41/92/81/345419281.db2.gz ZOJGKJROGBJPOF-MYINAIGISA-N 0 0 179.223 0.626 10 0 ACAERN COC(C)(C)/C=C1/CC(=O)NC1=O 306545118 345419306 /nfs/dbraw/zinc/41/93/06/345419306.db2.gz VOVLJDYFXHPMJF-WAYWQWQTSA-N 0 0 183.207 0.384 10 0 ACAERN C[C@H](CF)NC(=O)C1=CCCO1 306545147 345419308 /nfs/dbraw/zinc/41/93/08/345419308.db2.gz CTKWDSHGVDQJKT-ZCFIWIBFSA-N 0 0 173.187 0.765 10 0 ACAERN CC(=O)N[C@H](C)Cn1cc(C)cn1 306545276 345419342 /nfs/dbraw/zinc/41/93/42/345419342.db2.gz ARQDEYUTBZKDKS-MRVPVSSYSA-N 0 0 181.239 0.716 10 0 ACAERN C[C@](O)(C(=O)N1CCCO1)C1CC1 306544936 345419378 /nfs/dbraw/zinc/41/93/78/345419378.db2.gz ZRWCRWAFHXMWNH-SECBINFHSA-N 0 0 185.223 0.311 10 0 ACAERN NC1=NC(=O)N[C@]12CCC[C@@H]1C[C@@H]12 306544896 345419388 /nfs/dbraw/zinc/41/93/88/345419388.db2.gz ZOJGKJROGBJPOF-JHEQGTHGSA-N 0 0 179.223 0.626 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)CC1COC1 306545426 345419649 /nfs/dbraw/zinc/41/96/49/345419649.db2.gz FVDOCPQVQFBLSR-POYBYMJQSA-N 0 0 169.224 0.548 10 0 ACAERN O=C([C@@H]1CC(F)(F)CN1)N1CCC1 306545818 345419683 /nfs/dbraw/zinc/41/96/83/345419683.db2.gz WCTXNWVFGHOCLO-LURJTMIESA-N 0 0 190.193 0.216 10 0 ACAERN CCN(c1ncnc(N)n1)C(C)C 306545344 345419770 /nfs/dbraw/zinc/41/97/70/345419770.db2.gz ATMDBASDJOBJGI-UHFFFAOYSA-N 0 0 181.243 0.689 10 0 ACAERN O=C(Nc1nc[nH]n1)C1=CCCC1 306545565 345419820 /nfs/dbraw/zinc/41/98/20/345419820.db2.gz CPGAAIGZFSPBJL-UHFFFAOYSA-N 0 0 178.195 0.854 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CC1COC1 306545424 345419824 /nfs/dbraw/zinc/41/98/24/345419824.db2.gz FVDOCPQVQFBLSR-HTRCEHHLSA-N 0 0 169.224 0.548 10 0 ACAERN CCC(=O)N1C[C@@H]2C[C@]2(CO)C1 306545406 345419854 /nfs/dbraw/zinc/41/98/54/345419854.db2.gz FIYNCOFYOGTVRM-IONNQARKSA-N 0 0 169.224 0.237 10 0 ACAERN O=C([C@H]1CC(F)(F)CN1)N1CCC1 306545819 345419957 /nfs/dbraw/zinc/41/99/57/345419957.db2.gz WCTXNWVFGHOCLO-ZCFIWIBFSA-N 0 0 190.193 0.216 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)CC1COC1 306545430 345419999 /nfs/dbraw/zinc/41/99/99/345419999.db2.gz FVDOCPQVQFBLSR-XPUUQOCRSA-N 0 0 169.224 0.548 10 0 ACAERN CCC(=O)N1C[C@H]2C[C@@]2(CO)C1 306545399 345420039 /nfs/dbraw/zinc/42/00/39/345420039.db2.gz FIYNCOFYOGTVRM-APPZFPTMSA-N 0 0 169.224 0.237 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)CC1COC1 306545428 345420126 /nfs/dbraw/zinc/42/01/26/345420126.db2.gz FVDOCPQVQFBLSR-SVRRBLITSA-N 0 0 169.224 0.548 10 0 ACAERN CC(C)NC(=O)[C@H]1CSC(=O)C1 306546202 345420320 /nfs/dbraw/zinc/42/03/20/345420320.db2.gz HUDRFWYITBGMSK-ZCFIWIBFSA-N 0 0 187.264 0.791 10 0 ACAERN C[C@H]([NH2+]C1CN(C)C1)c1ccnn1C 306545872 345420328 /nfs/dbraw/zinc/42/03/28/345420328.db2.gz AZXUNVFJLFFJJU-QMMMGPOBSA-N 0 0 194.282 0.385 10 0 ACAERN CC(C)NC(=O)[C@@H]1CSC(=O)C1 306546201 345420573 /nfs/dbraw/zinc/42/05/73/345420573.db2.gz HUDRFWYITBGMSK-LURJTMIESA-N 0 0 187.264 0.791 10 0 ACAERN CC1(NC(=O)C2=CCCO2)CC1 306546195 345420694 /nfs/dbraw/zinc/42/06/94/345420694.db2.gz HPDJQAGUFPQBKG-UHFFFAOYSA-N 0 0 167.208 0.959 10 0 ACAERN C[C@@H]([C@@H]1CC1(C)C)N1CNCC1=O 306546360 345420847 /nfs/dbraw/zinc/42/08/47/345420847.db2.gz AMMOPORUWAACMW-YUMQZZPRSA-N 0 0 182.267 0.810 10 0 ACAERN C[C@H]([C@@H]1CC1(C)C)N1CNCC1=O 306546358 345420886 /nfs/dbraw/zinc/42/08/86/345420886.db2.gz AMMOPORUWAACMW-SFYZADRCSA-N 0 0 182.267 0.810 10 0 ACAERN C[C@@H]([C@H]1CC1(C)C)N1CNCC1=O 306546356 345421008 /nfs/dbraw/zinc/42/10/08/345421008.db2.gz AMMOPORUWAACMW-JGVFFNPUSA-N 0 0 182.267 0.810 10 0 ACAERN C[C@H]([C@H]1CC1(C)C)N1CNCC1=O 306546354 345421196 /nfs/dbraw/zinc/42/11/96/345421196.db2.gz AMMOPORUWAACMW-HTQZYQBOSA-N 0 0 182.267 0.810 10 0 ACAERN Cc1nnc([C@]2(O)CCCOC2)n1C 306546882 345421392 /nfs/dbraw/zinc/42/13/92/345421392.db2.gz ASTUGHAPXPTKLB-VIFPVBQESA-N 0 0 197.238 0.122 10 0 ACAERN C/C=C(/C)C(=O)NC1(CO)CC1 306546770 345421400 /nfs/dbraw/zinc/42/14/00/345421400.db2.gz IXAUAJHLQVLRPG-CLTKARDFSA-N 0 0 169.224 0.594 10 0 ACAERN Cc1nnc([C@@]2(O)CCCOC2)n1C 306546881 345421426 /nfs/dbraw/zinc/42/14/26/345421426.db2.gz ASTUGHAPXPTKLB-SECBINFHSA-N 0 0 197.238 0.122 10 0 ACAERN C[C@H]1C[C@H](C)N1S(=O)(=O)C1CC1 306546805 345421546 /nfs/dbraw/zinc/42/15/46/345421546.db2.gz JVAXZVFILZRNMU-BQBZGAKWSA-N 0 0 189.280 0.961 10 0 ACAERN NC(=O)CNc1ncc(Cl)s1 306547039 345421668 /nfs/dbraw/zinc/42/16/68/345421668.db2.gz FIXYAWCGQBEGCP-UHFFFAOYSA-N 0 0 191.643 0.694 10 0 ACAERN CCCNC(=S)NC1CN(C)C1 306547330 345421968 /nfs/dbraw/zinc/42/19/68/345421968.db2.gz CCPMFLGEBYINQG-UHFFFAOYSA-N 0 0 187.312 0.175 10 0 ACAERN C[C@H](O)C(=O)N1CCCSCC1 306547423 345422027 /nfs/dbraw/zinc/42/20/27/345422027.db2.gz KQVJGDWPLKGGGN-ZETCQYMHSA-N 0 0 189.280 0.333 10 0 ACAERN CN(C)C(C)(C)C(=O)c1cn(C)cn1 306547241 345422065 /nfs/dbraw/zinc/42/20/65/345422065.db2.gz XCSCXNXOWGDQIC-UHFFFAOYSA-N 0 0 195.266 0.943 10 0 ACAERN COC[C@@](C)(O)c1ccc[nH]1 306547262 345422079 /nfs/dbraw/zinc/42/20/79/345422079.db2.gz FCKHCOBACVABHH-MRVPVSSYSA-N 0 0 155.197 0.869 10 0 ACAERN C[C@H](O)CNC(=O)N[C@@H]1CC1(C)C 306547232 345422142 /nfs/dbraw/zinc/42/21/42/345422142.db2.gz FBBWVHFLKGUIEG-NKWVEPMBSA-N 0 0 186.255 0.465 10 0 ACAERN C[C@H](O)CNC(=O)N[C@H]1CC1(C)C 306547229 345422160 /nfs/dbraw/zinc/42/21/60/345422160.db2.gz FBBWVHFLKGUIEG-BQBZGAKWSA-N 0 0 186.255 0.465 10 0 ACAERN CC(C)CCn1nc(N)sc1=O 306547421 345422197 /nfs/dbraw/zinc/42/21/97/345422197.db2.gz KQGPPIZDYWILKR-UHFFFAOYSA-N 0 0 187.268 0.933 10 0 ACAERN NNc1cnccc1C(=O)NCCF 306547307 345422199 /nfs/dbraw/zinc/42/21/99/345422199.db2.gz XEUKFEKSAYMWTH-UHFFFAOYSA-N 0 0 198.201 0.067 10 0 ACAERN COC[C@](C)(O)c1ccc[nH]1 306547264 345422219 /nfs/dbraw/zinc/42/22/19/345422219.db2.gz FCKHCOBACVABHH-QMMMGPOBSA-N 0 0 155.197 0.869 10 0 ACAERN CO[C@H](C)[C@H]1NC(=O)C1(C)C 306548005 345422483 /nfs/dbraw/zinc/42/24/83/345422483.db2.gz BEVXAZJOFHHNOA-PHDIDXHHSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@@H](C)[C@@H]1NC(=O)C1(C)C 306548011 345422566 /nfs/dbraw/zinc/42/25/66/345422566.db2.gz BEVXAZJOFHHNOA-WDSKDSINSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@@H](C)[C@H]1NC(=O)C1(C)C 306548003 345422608 /nfs/dbraw/zinc/42/26/08/345422608.db2.gz BEVXAZJOFHHNOA-NTSWFWBYSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@H](C)[C@@H]1NC(=O)C1(C)C 306548008 345422663 /nfs/dbraw/zinc/42/26/63/345422663.db2.gz BEVXAZJOFHHNOA-RITPCOANSA-N 0 0 157.213 0.546 10 0 ACAERN CCc1nnsc1C(=O)N(C)C#N 306547678 345422727 /nfs/dbraw/zinc/42/27/27/345422727.db2.gz FVRSMLMCGCECEO-UHFFFAOYSA-N 0 0 196.235 0.654 10 0 ACAERN CONc1cn[nH]c(=O)c1Cl 306548436 345423168 /nfs/dbraw/zinc/42/31/68/345423168.db2.gz GJXNXAUIMOIPBT-UHFFFAOYSA-N 0 0 175.575 0.397 10 0 ACAERN C[C@@H]1NCC[N@@H+]([C@@H](C)C(=O)[O-])[C@@H]1C 306549306 345423964 /nfs/dbraw/zinc/42/39/64/345423964.db2.gz DLSKHTDRUGVCNP-RNJXMRFFSA-N 0 0 186.255 0.142 10 0 ACAERN CCNC(=O)c1cnc(NCC)nc1 306548610 345423565 /nfs/dbraw/zinc/42/35/65/345423565.db2.gz CVESDYTYSGJWOF-UHFFFAOYSA-N 0 0 194.238 0.658 10 0 ACAERN CC[C@H](NN)c1cn[nH]c1 306548801 345423594 /nfs/dbraw/zinc/42/35/94/345423594.db2.gz XUJMRANSBXRYSO-LURJTMIESA-N 0 0 140.190 0.324 10 0 ACAERN CC[C@@H](NN)c1cn[nH]c1 306548802 345423602 /nfs/dbraw/zinc/42/36/02/345423602.db2.gz XUJMRANSBXRYSO-ZCFIWIBFSA-N 0 0 140.190 0.324 10 0 ACAERN C[C@@H]1NCC[N@@H+]([C@@H](C)C(=O)[O-])[C@H]1C 306549305 345423936 /nfs/dbraw/zinc/42/39/36/345423936.db2.gz DLSKHTDRUGVCNP-FXQIFTODSA-N 0 0 186.255 0.142 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N1CC(F)(CO)C1 306549451 345423962 /nfs/dbraw/zinc/42/39/62/345423962.db2.gz YPHOQTNEEVBSEE-NKWVEPMBSA-N 0 0 187.214 0.185 10 0 ACAERN CC1(C)C[C@@H]1[C@@]1(C)NC(=O)NC1=O 306549135 345424016 /nfs/dbraw/zinc/42/40/16/345424016.db2.gz BUMVAYBHGZWEJK-SSDLBLMSSA-N 0 0 182.223 0.631 10 0 ACAERN C[C@@H]1CCCN1c1ccc(=O)[nH]n1 306549398 345424024 /nfs/dbraw/zinc/42/40/24/345424024.db2.gz GYTPZRWCBNQTLF-SSDOTTSWSA-N 0 0 179.223 0.759 10 0 ACAERN CC1(C)NC(=O)C[C@H]1c1cncnc1 306549321 345424064 /nfs/dbraw/zinc/42/40/64/345424064.db2.gz DNRKIHDBYHSFOK-QMMMGPOBSA-N 0 0 191.234 0.859 10 0 ACAERN CC1(C)NC(=O)C[C@@H]1c1cncnc1 306549320 345424073 /nfs/dbraw/zinc/42/40/73/345424073.db2.gz DNRKIHDBYHSFOK-MRVPVSSYSA-N 0 0 191.234 0.859 10 0 ACAERN CC1(C)C[C@H]1[C@@]1(C)NC(=O)NC1=O 306549134 345424096 /nfs/dbraw/zinc/42/40/96/345424096.db2.gz BUMVAYBHGZWEJK-MLUIRONXSA-N 0 0 182.223 0.631 10 0 ACAERN CCC(=O)N(C)c1ncccn1 306549281 345424099 /nfs/dbraw/zinc/42/40/99/345424099.db2.gz DHMBYJVFTJHIDE-UHFFFAOYSA-N 0 0 165.196 0.849 10 0 ACAERN C[C@@H]1NCC[N@@H+]([C@H](C)C(=O)[O-])[C@H]1C 306549304 345424138 /nfs/dbraw/zinc/42/41/38/345424138.db2.gz DLSKHTDRUGVCNP-BIIVOSGPSA-N 0 0 186.255 0.142 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N1CCN(C)CC1 306549337 345424150 /nfs/dbraw/zinc/42/41/50/345424150.db2.gz DOZDKFAJAWVYLT-NXEZZACHSA-N 0 0 196.294 0.807 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC(F)(CO)C1 306549449 345424161 /nfs/dbraw/zinc/42/41/61/345424161.db2.gz YPHOQTNEEVBSEE-BQBZGAKWSA-N 0 0 187.214 0.185 10 0 ACAERN NC(=O)N1CC([C@H]2CCOC2)C1 306549645 345424531 /nfs/dbraw/zinc/42/45/31/345424531.db2.gz GOIXOFUDDYWFOA-LURJTMIESA-N 0 0 170.212 0.033 10 0 ACAERN OC[C@@H](NO)c1cccc(O)c1 306549903 345424567 /nfs/dbraw/zinc/42/45/67/345424567.db2.gz DZKHHYCSPKRTFD-MRVPVSSYSA-N 0 0 169.180 0.404 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1(O)CCC1 306549636 345424655 /nfs/dbraw/zinc/42/46/55/345424655.db2.gz SJEKUFUKFVOHIH-NKWVEPMBSA-N 0 0 169.224 0.426 10 0 ACAERN CO[C@@H]1CCN(c2nc(C)c[nH]2)C1 306549767 345424673 /nfs/dbraw/zinc/42/46/73/345424673.db2.gz CFGUACFQTYKFJT-MRVPVSSYSA-N 0 0 181.239 0.943 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1(O)CCC1 306549635 345424715 /nfs/dbraw/zinc/42/47/15/345424715.db2.gz SJEKUFUKFVOHIH-BQBZGAKWSA-N 0 0 169.224 0.426 10 0 ACAERN NC(=O)N1CC([C@@H]2CCOC2)C1 306549647 345424833 /nfs/dbraw/zinc/42/48/33/345424833.db2.gz GOIXOFUDDYWFOA-ZCFIWIBFSA-N 0 0 170.212 0.033 10 0 ACAERN CCC(=O)NCc1cnns1 306549731 345424916 /nfs/dbraw/zinc/42/49/16/345424916.db2.gz CDVLBKFCVAWPOB-UHFFFAOYSA-N 0 0 171.225 0.564 10 0 ACAERN CONC(=O)c1cc[nH]c1 306549659 345424920 /nfs/dbraw/zinc/42/49/20/345424920.db2.gz GQNOYHYEBOPNMV-UHFFFAOYSA-N 0 0 140.142 0.306 10 0 ACAERN C/C=C/CS(=O)(=O)N1CCCO1 306550209 345425426 /nfs/dbraw/zinc/42/54/26/345425426.db2.gz UFXVHPDHZDJLTI-NSCUHMNNSA-N 0 0 191.252 0.530 10 0 ACAERN COc1ncc([C@H](O)[C@@H](C)O)s1 306550307 345425857 /nfs/dbraw/zinc/42/58/57/345425857.db2.gz CKLWBXFDZCFFQQ-INEUFUBQSA-N 0 0 189.236 0.566 10 0 ACAERN COc1ncc([C@@H](O)[C@H](C)O)s1 306550309 345425906 /nfs/dbraw/zinc/42/59/06/345425906.db2.gz CKLWBXFDZCFFQQ-NJGYIYPDSA-N 0 0 189.236 0.566 10 0 ACAERN CNC(=O)c1cnc2n1CCCC2 306550572 345426187 /nfs/dbraw/zinc/42/61/87/345426187.db2.gz FIIUCVRLXHFRAA-UHFFFAOYSA-N 0 0 179.223 0.579 10 0 ACAERN COc1ncc([C@@H](O)[C@@H](C)O)s1 306550313 345426194 /nfs/dbraw/zinc/42/61/94/345426194.db2.gz CKLWBXFDZCFFQQ-XINAWCOVSA-N 0 0 189.236 0.566 10 0 ACAERN COc1ncc([C@H](O)[C@H](C)O)s1 306550311 345426222 /nfs/dbraw/zinc/42/62/22/345426222.db2.gz CKLWBXFDZCFFQQ-UJURSFKZSA-N 0 0 189.236 0.566 10 0 ACAERN Cc1cc(N)cnc1N1CC(C)(O)C1 306551298 345426657 /nfs/dbraw/zinc/42/66/57/345426657.db2.gz AASUKBMKWYLPQK-UHFFFAOYSA-N 0 0 193.250 0.543 10 0 ACAERN O=C1CNC(=O)N1[C@@H]1[C@H]2CCC[C@H]21 306551675 345426909 /nfs/dbraw/zinc/42/69/09/345426909.db2.gz IBQZCRROXXLXHR-BDINMYNLSA-N 0 0 180.207 0.337 10 0 ACAERN O=C1CNC(=O)N1[C@H]1[C@H]2CCC[C@H]21 306551678 345426915 /nfs/dbraw/zinc/42/69/15/345426915.db2.gz IBQZCRROXXLXHR-UQWHLADISA-N 0 0 180.207 0.337 10 0 ACAERN Cn1nncc1Cn1cccc1C=O 306551544 345427222 /nfs/dbraw/zinc/42/72/22/345427222.db2.gz FSUJFBMKSSENRO-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN C[C@@H]1CCN[C@H](c2cnnn2C)S1 306552134 345427450 /nfs/dbraw/zinc/42/74/50/345427450.db2.gz AWQQWJZCISKTCN-SVRRBLITSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@@H](C(N)=O)N1CC(C)(C)C1 306552137 345427452 /nfs/dbraw/zinc/42/74/52/345427452.db2.gz AWVIPBGNYDSFQE-LURJTMIESA-N 0 0 156.229 0.202 10 0 ACAERN Cn1nncc1[C@H](O)c1ccc[nH]1 306552063 345427478 /nfs/dbraw/zinc/42/74/78/345427478.db2.gz APNYVDKIMMWJIR-MRVPVSSYSA-N 0 0 178.195 0.225 10 0 ACAERN C[C@H]1CCN[C@@H](c2cnnn2C)S1 306552133 345427483 /nfs/dbraw/zinc/42/74/83/345427483.db2.gz AWQQWJZCISKTCN-POYBYMJQSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@@H]1CCN[C@@H](c2cnnn2C)S1 306552132 345427513 /nfs/dbraw/zinc/42/75/13/345427513.db2.gz AWQQWJZCISKTCN-HTRCEHHLSA-N 0 0 198.295 0.929 10 0 ACAERN CC(C)(C)[C@H](CO)N1CCOC1=O 306552128 345427523 /nfs/dbraw/zinc/42/75/23/345427523.db2.gz AVTSNFWEAGGJNM-ZETCQYMHSA-N 0 0 187.239 0.846 10 0 ACAERN Cn1nncc1[C@@H](O)c1ccc[nH]1 306552064 345427553 /nfs/dbraw/zinc/42/75/53/345427553.db2.gz APNYVDKIMMWJIR-QMMMGPOBSA-N 0 0 178.195 0.225 10 0 ACAERN C[C@H]1CCN[C@H](c2cnnn2C)S1 306552135 345427632 /nfs/dbraw/zinc/42/76/32/345427632.db2.gz AWQQWJZCISKTCN-XPUUQOCRSA-N 0 0 198.295 0.929 10 0 ACAERN NC1=NC(=O)C(C2CC2)(C2CC2)O1 306552126 345427688 /nfs/dbraw/zinc/42/76/88/345427688.db2.gz AVQKCIJFTBRPAF-UHFFFAOYSA-N 0 0 180.207 0.417 10 0 ACAERN CC(C)(C)[C@@H](CO)N1CCOC1=O 306552127 345427726 /nfs/dbraw/zinc/42/77/26/345427726.db2.gz AVTSNFWEAGGJNM-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@H](C(N)=O)N1CC(C)(C)C1 306552138 345427732 /nfs/dbraw/zinc/42/77/32/345427732.db2.gz AWVIPBGNYDSFQE-ZCFIWIBFSA-N 0 0 156.229 0.202 10 0 ACAERN C[C@H](C[N@H+]1CC=CCC1)C(=O)[O-] 306552331 345428116 /nfs/dbraw/zinc/42/81/16/345428116.db2.gz KNAGPAXMXFUFSJ-MRVPVSSYSA-N 0 0 169.224 0.969 10 0 ACAERN CCCN1CC(N2CCCNC2=O)C1 306552443 345428249 /nfs/dbraw/zinc/42/82/49/345428249.db2.gz GJPRGJCLSDDLDR-UHFFFAOYSA-N 0 0 197.282 0.496 10 0 ACAERN C[C@H](C(=O)N(C)C)N1CCCO1 306552421 345428305 /nfs/dbraw/zinc/42/83/05/345428305.db2.gz YLDCUSRGGMSJBN-SSDOTTSWSA-N 0 0 172.228 0.100 10 0 ACAERN C/C=C/CNC(=O)c1c[nH]nc1N 306552333 345428316 /nfs/dbraw/zinc/42/83/16/345428316.db2.gz KNNXIMSUEJWBJR-NSCUHMNNSA-N 0 0 180.211 0.298 10 0 ACAERN CNC(=O)N1CC(C)(C)C1 306552603 345428319 /nfs/dbraw/zinc/42/83/19/345428319.db2.gz DOXRFXRGHZKPNX-UHFFFAOYSA-N 0 0 142.202 0.668 10 0 ACAERN C[C@@H](C[N@H+]1CC=CCC1)C(=O)[O-] 306552332 345428336 /nfs/dbraw/zinc/42/83/36/345428336.db2.gz KNAGPAXMXFUFSJ-QMMMGPOBSA-N 0 0 169.224 0.969 10 0 ACAERN Cc1cc(C(=O)N2CCC2)cc(N)n1 306553625 345428895 /nfs/dbraw/zinc/42/88/95/345428895.db2.gz GRQOWQWZSGNYBP-UHFFFAOYSA-N 0 0 191.234 0.818 10 0 ACAERN CC(C)(O)C(=O)N1CC=CC1 306553518 345428911 /nfs/dbraw/zinc/42/89/11/345428911.db2.gz BIEABWXCWLNHTA-UHFFFAOYSA-N 0 0 155.197 0.156 10 0 ACAERN CO[C@@]1(C)CCN(c2n[nH]c(N)n2)C1 306553414 345428917 /nfs/dbraw/zinc/42/89/17/345428917.db2.gz GOCWKBWRIXXMQA-QMMMGPOBSA-N 0 0 197.242 0.002 10 0 ACAERN OCCNc1cnc(Cl)cn1 306553718 345428955 /nfs/dbraw/zinc/42/89/55/345428955.db2.gz DTHPKGAQHGLSQJ-UHFFFAOYSA-N 0 0 173.603 0.534 10 0 ACAERN CO[C@]1(C)CCN(c2n[nH]c(N)n2)C1 306553409 345429066 /nfs/dbraw/zinc/42/90/66/345429066.db2.gz GOCWKBWRIXXMQA-MRVPVSSYSA-N 0 0 197.242 0.002 10 0 ACAERN C[C@@]1(Cn2cnc(CO)c2)CCOC1 306553677 345429110 /nfs/dbraw/zinc/42/91/10/345429110.db2.gz DPVCVHPPHSOVMT-JTQLQIEISA-N 0 0 196.250 0.802 10 0 ACAERN CNc1cnc(-c2nccn2C)cn1 306553960 345429405 /nfs/dbraw/zinc/42/94/05/345429405.db2.gz LBURWOWMTSVQBW-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CCC[C@@]1(C2CC2)NC(=N)NC1=O 306554055 345429454 /nfs/dbraw/zinc/42/94/54/345429454.db2.gz BQXAUHVCSHHBHP-VIFPVBQESA-N 0 0 181.239 0.380 10 0 ACAERN CNC(=O)c1cnn(CC(C)C)c1 306554137 345429516 /nfs/dbraw/zinc/42/95/16/345429516.db2.gz BYIDDNHFYFURGJ-UHFFFAOYSA-N 0 0 181.239 0.899 10 0 ACAERN CCC[C@]1(C2CC2)NC(=N)NC1=O 306554054 345429531 /nfs/dbraw/zinc/42/95/31/345429531.db2.gz BQXAUHVCSHHBHP-SECBINFHSA-N 0 0 181.239 0.380 10 0 ACAERN [O-][n+]1ccccc1O[C@@H]1CCCO1 306553790 345429577 /nfs/dbraw/zinc/42/95/77/345429577.db2.gz JOFSSSGBZKBGIH-SECBINFHSA-N 0 0 181.191 0.835 10 0 ACAERN [O-][n+]1ccccc1O[C@H]1CCCO1 306553791 345429650 /nfs/dbraw/zinc/42/96/50/345429650.db2.gz JOFSSSGBZKBGIH-VIFPVBQESA-N 0 0 181.191 0.835 10 0 ACAERN C/C=C(/C)C(=O)N[C@@H]1[C@H]2COC[C@H]21 306554050 345429686 /nfs/dbraw/zinc/42/96/86/345429686.db2.gz JYCGEBNCTFZCGO-QKSCPJOMSA-N 0 0 181.235 0.714 10 0 ACAERN CCCN1CC(Nc2cnccn2)C1 306553758 345429725 /nfs/dbraw/zinc/42/97/25/345429725.db2.gz GXSHURYYYFTTBL-UHFFFAOYSA-N 0 0 192.266 0.983 10 0 ACAERN O=C(N1CC[C@@H](O)C1)C1(F)CCC1 306554248 345429732 /nfs/dbraw/zinc/42/97/32/345429732.db2.gz KDVASUCMEWWJBW-SSDOTTSWSA-N 0 0 187.214 0.472 10 0 ACAERN Cn1cc([C@H](NN)c2ccc[nH]2)cn1 306554563 345430027 /nfs/dbraw/zinc/43/00/27/345430027.db2.gz HCYQBAWWMNCGNG-VIFPVBQESA-N 0 0 191.238 0.301 10 0 ACAERN Cc1noc(-c2csnn2)n1 306554565 345430101 /nfs/dbraw/zinc/43/01/01/345430101.db2.gz HDSTZQCNWPGREL-UHFFFAOYSA-N 0 0 168.181 0.897 10 0 ACAERN CC(C)/C(=C/c1cnnn1C)CO 306554592 345430153 /nfs/dbraw/zinc/43/01/53/345430153.db2.gz HIYAOQYSBJNGOV-XBXARRHUSA-N 0 0 181.239 0.847 10 0 ACAERN CCc1nc(NO)cc(=O)[nH]1 306554318 345430166 /nfs/dbraw/zinc/43/01/66/345430166.db2.gz BMAGRVOHGSPQCV-UHFFFAOYSA-N 0 0 155.157 0.546 10 0 ACAERN CCC1(O)CN(Cc2nnc(C)[nH]2)C1 306554542 345430186 /nfs/dbraw/zinc/43/01/86/345430186.db2.gz HBAGFZFBTYWSGD-UHFFFAOYSA-N 0 0 196.254 0.070 10 0 ACAERN Cn1cc([C@@H](NN)c2ccc[nH]2)cn1 306554562 345430240 /nfs/dbraw/zinc/43/02/40/345430240.db2.gz HCYQBAWWMNCGNG-SECBINFHSA-N 0 0 191.238 0.301 10 0 ACAERN O=C1N[C@@H](C2CC2)N2CCCC[C@H]12 306554993 345430523 /nfs/dbraw/zinc/43/05/23/345430523.db2.gz KRGXRWHUDIZNSK-RKDXNWHRSA-N 0 0 180.251 0.707 10 0 ACAERN O=C1N[C@H](C2CC2)N2CCCC[C@H]12 306554990 345430528 /nfs/dbraw/zinc/43/05/28/345430528.db2.gz KRGXRWHUDIZNSK-BDAKNGLRSA-N 0 0 180.251 0.707 10 0 ACAERN O=C(CO)OCCC1CC1 306554824 345430609 /nfs/dbraw/zinc/43/06/09/345430609.db2.gz CIHUVWHOTOOTOL-UHFFFAOYSA-N 0 0 144.170 0.322 10 0 ACAERN COC(=O)c1cncnc1F 306555214 345430664 /nfs/dbraw/zinc/43/06/64/345430664.db2.gz FIINZCPQEQEFII-UHFFFAOYSA-N 0 0 156.116 0.402 10 0 ACAERN Cc1nnc(-c2cnc(F)nc2)n1C 306555142 345430674 /nfs/dbraw/zinc/43/06/74/345430674.db2.gz FCPZATFRYJFVPL-UHFFFAOYSA-N 0 0 193.185 0.720 10 0 ACAERN O=C1N[C@@H](C2CC2)N2CCCC[C@@H]12 306554991 345430681 /nfs/dbraw/zinc/43/06/81/345430681.db2.gz KRGXRWHUDIZNSK-DTWKUNHWSA-N 0 0 180.251 0.707 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1N1C[C@@H](O)CC1=O 306554802 345430743 /nfs/dbraw/zinc/43/07/43/345430743.db2.gz LPLFYEDGAFTLPM-XGEHTFHBSA-N 0 0 199.250 0.146 10 0 ACAERN O=C1N[C@H](C2CC2)N2CCCC[C@@H]12 306554992 345430849 /nfs/dbraw/zinc/43/08/49/345430849.db2.gz KRGXRWHUDIZNSK-IUCAKERBSA-N 0 0 180.251 0.707 10 0 ACAERN O=Cc1cc(F)ncn1 306554807 345430865 /nfs/dbraw/zinc/43/08/65/345430865.db2.gz CGTCNWKZRKQABJ-UHFFFAOYSA-N 0 0 126.090 0.428 10 0 ACAERN CC[C@H]1CN([C@@H](C)CO)CCC1=O 306555512 345431096 /nfs/dbraw/zinc/43/10/96/345431096.db2.gz BYMRCGWINZXUKD-IUCAKERBSA-N 0 0 185.267 0.668 10 0 ACAERN OC[C@H]1CSCCO1 306555652 345431130 /nfs/dbraw/zinc/43/11/30/345431130.db2.gz HUIBIKGFNVOWJY-YFKPBYRVSA-N 0 0 134.200 0.111 10 0 ACAERN CC[C@H]1CN([C@H](C)CO)CCC1=O 306555489 345431133 /nfs/dbraw/zinc/43/11/33/345431133.db2.gz BYMRCGWINZXUKD-BDAKNGLRSA-N 0 0 185.267 0.668 10 0 ACAERN CC[S@](=O)Nc1ncccc1N 306555442 345431140 /nfs/dbraw/zinc/43/11/40/345431140.db2.gz LUJSMMCDMVRULH-LBPRGKRZSA-N 0 0 185.252 0.759 10 0 ACAERN OC[C@@H]1CSCCO1 306555651 345431250 /nfs/dbraw/zinc/43/12/50/345431250.db2.gz HUIBIKGFNVOWJY-RXMQYKEDSA-N 0 0 134.200 0.111 10 0 ACAERN CC[C@@H]1CN([C@@H](C)CO)CCC1=O 306555499 345431260 /nfs/dbraw/zinc/43/12/60/345431260.db2.gz BYMRCGWINZXUKD-DTWKUNHWSA-N 0 0 185.267 0.668 10 0 ACAERN CC[S@@](=O)Nc1ncccc1N 306555439 345431274 /nfs/dbraw/zinc/43/12/74/345431274.db2.gz LUJSMMCDMVRULH-GFCCVEGCSA-N 0 0 185.252 0.759 10 0 ACAERN CC[C@@H]1CN([C@H](C)CO)CCC1=O 306555522 345431314 /nfs/dbraw/zinc/43/13/14/345431314.db2.gz BYMRCGWINZXUKD-RKDXNWHRSA-N 0 0 185.267 0.668 10 0 ACAERN C[C@H]1COCCN1C(=O)[C@@H]1CCO1 306556049 345431605 /nfs/dbraw/zinc/43/16/05/345431605.db2.gz GCDUGSPIUWHENW-YUMQZZPRSA-N 0 0 185.223 0.023 10 0 ACAERN CC[C@@H](C)C[C@@H]1CNC(=O)CO1 306556395 345431674 /nfs/dbraw/zinc/43/16/74/345431674.db2.gz IFQFOLNZHBULIR-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H]1COCCN1C(=O)[C@@H]1CCO1 306556042 345431676 /nfs/dbraw/zinc/43/16/76/345431676.db2.gz GCDUGSPIUWHENW-SFYZADRCSA-N 0 0 185.223 0.023 10 0 ACAERN C[C@H]1COCCN1C(=O)[C@H]1CCO1 306556035 345431701 /nfs/dbraw/zinc/43/17/01/345431701.db2.gz GCDUGSPIUWHENW-JGVFFNPUSA-N 0 0 185.223 0.023 10 0 ACAERN CC[C@H](C)C[C@H]1CNC(=O)CO1 306556398 345431711 /nfs/dbraw/zinc/43/17/11/345431711.db2.gz IFQFOLNZHBULIR-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN C[S@@](=O)CCC(N)=S 306555920 345431759 /nfs/dbraw/zinc/43/17/59/345431759.db2.gz FMNVOBFRXMIPGE-MRVPVSSYSA-N 0 0 151.256 0.041 10 0 ACAERN C[S@](=O)CCC(N)=S 306555921 345431780 /nfs/dbraw/zinc/43/17/80/345431780.db2.gz FMNVOBFRXMIPGE-QMMMGPOBSA-N 0 0 151.256 0.041 10 0 ACAERN C[C@@H]1COCCN1C(=O)[C@H]1CCO1 306556027 345431807 /nfs/dbraw/zinc/43/18/07/345431807.db2.gz GCDUGSPIUWHENW-HTQZYQBOSA-N 0 0 185.223 0.023 10 0 ACAERN CC[C@@H](C)C[C@H]1CNC(=O)CO1 306556397 345431813 /nfs/dbraw/zinc/43/18/13/345431813.db2.gz IFQFOLNZHBULIR-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@H](C)C[C@@H]1CNC(=O)CO1 306556396 345431818 /nfs/dbraw/zinc/43/18/18/345431818.db2.gz IFQFOLNZHBULIR-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN CS[C@H]1CCN(c2n[nH]c(N)n2)C1 306556864 345432068 /nfs/dbraw/zinc/43/20/68/345432068.db2.gz IKXQHOVZZRXDJS-YFKPBYRVSA-N 0 0 199.283 0.329 10 0 ACAERN CNC(=O)[C@@H](C)N1CCCCC1=O 306556893 345432157 /nfs/dbraw/zinc/43/21/57/345432157.db2.gz HBBXWVYRYKIBOC-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN CC(C)C1(N2CCC(=O)C2=O)CC1 306556925 345432243 /nfs/dbraw/zinc/43/22/43/345432243.db2.gz ISEJCEJFJUQZBI-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN CS[C@@H]1CCN(c2n[nH]c(N)n2)C1 306556863 345432266 /nfs/dbraw/zinc/43/22/66/345432266.db2.gz IKXQHOVZZRXDJS-RXMQYKEDSA-N 0 0 199.283 0.329 10 0 ACAERN Cn1nncc1CNc1ccncn1 306556956 345432347 /nfs/dbraw/zinc/43/23/47/345432347.db2.gz IWVCQNHHFZVARH-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH+]1CC=CC1 306557160 345432751 /nfs/dbraw/zinc/43/27/51/345432751.db2.gz NJKXFPYMWPEMAL-JGVFFNPUSA-N 0 0 167.208 0.721 10 0 ACAERN CNC(=O)c1c[nH]cc(F)c1=O 306557350 345432771 /nfs/dbraw/zinc/43/27/71/345432771.db2.gz HDRIZOJIFPXRHE-UHFFFAOYSA-N 0 0 170.143 0.286 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH+]1CC=CC1 306557159 345432808 /nfs/dbraw/zinc/43/28/08/345432808.db2.gz NJKXFPYMWPEMAL-HTQZYQBOSA-N 0 0 167.208 0.721 10 0 ACAERN C[S@](=O)N[C@H]1CCC[C@H]1CO 306557537 345432853 /nfs/dbraw/zinc/43/28/53/345432853.db2.gz NSVYXVRIGPZRBM-HFJPGXAFSA-N 0 0 177.269 0.031 10 0 ACAERN Cn1nnc(C(=O)C(C)(C)F)n1 306557438 345432894 /nfs/dbraw/zinc/43/28/94/345432894.db2.gz JAJYFSPHYYIKLA-UHFFFAOYSA-N 0 0 172.163 0.141 10 0 ACAERN CNC(=O)[C@H](C)N1CCCCC1=O 306557332 345432924 /nfs/dbraw/zinc/43/29/24/345432924.db2.gz HBBXWVYRYKIBOC-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN C[S@](=O)N[C@H]1CCC[C@@H]1CO 306557535 345432934 /nfs/dbraw/zinc/43/29/34/345432934.db2.gz NSVYXVRIGPZRBM-BUYFANAVSA-N 0 0 177.269 0.031 10 0 ACAERN C[S@](=O)N[C@@H]1CCC[C@H]1CO 306557536 345432963 /nfs/dbraw/zinc/43/29/63/345432963.db2.gz NSVYXVRIGPZRBM-CVJICSNFSA-N 0 0 177.269 0.031 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H]1[NH+]1CC=CC1 306557162 345432966 /nfs/dbraw/zinc/43/29/66/345432966.db2.gz NJKXFPYMWPEMAL-YUMQZZPRSA-N 0 0 167.208 0.721 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[NH+]1CC=CC1 306557161 345432968 /nfs/dbraw/zinc/43/29/68/345432968.db2.gz NJKXFPYMWPEMAL-SFYZADRCSA-N 0 0 167.208 0.721 10 0 ACAERN CC(C)NC(=O)[C@@H]1CSC(=O)N1 306557680 345433356 /nfs/dbraw/zinc/43/33/56/345433356.db2.gz NDAPGXVYAQQKFO-YFKPBYRVSA-N 0 0 188.252 0.336 10 0 ACAERN NC1=N[C@@H](CC2CCCC2)C(=O)N1 306557896 345433430 /nfs/dbraw/zinc/43/34/30/345433430.db2.gz OGLLRJRCDKVDLC-ZETCQYMHSA-N 0 0 181.239 0.380 10 0 ACAERN CC(C)NC(=O)[C@H]1CSC(=O)N1 306557679 345433490 /nfs/dbraw/zinc/43/34/90/345433490.db2.gz NDAPGXVYAQQKFO-RXMQYKEDSA-N 0 0 188.252 0.336 10 0 ACAERN CC1(C)CC[C@H]1N1CCC(=O)C1=O 306557811 345433525 /nfs/dbraw/zinc/43/35/25/345433525.db2.gz JKXCIXFZIYJWRM-MRVPVSSYSA-N 0 0 181.235 0.976 10 0 ACAERN NC1=N[C@H](CC2CCCC2)C(=O)N1 306557895 345433542 /nfs/dbraw/zinc/43/35/42/345433542.db2.gz OGLLRJRCDKVDLC-SSDOTTSWSA-N 0 0 181.239 0.380 10 0 ACAERN OCc1ccncc1NC1COC1 306557748 345433549 /nfs/dbraw/zinc/43/35/49/345433549.db2.gz NPVGOMIPEKLNIT-UHFFFAOYSA-N 0 0 180.207 0.385 10 0 ACAERN Cc1cnccc1C(=O)NC(N)=O 306557989 345433570 /nfs/dbraw/zinc/43/35/70/345433570.db2.gz NTIMIGBAEJNWJA-UHFFFAOYSA-N 0 0 179.179 0.199 10 0 ACAERN CC1(C)CC[C@@H]1N1CCC(=O)C1=O 306557812 345433573 /nfs/dbraw/zinc/43/35/73/345433573.db2.gz JKXCIXFZIYJWRM-QMMMGPOBSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1ccc(=O)[nH]n1 306558364 345433884 /nfs/dbraw/zinc/43/38/84/345433884.db2.gz ORDKTJNWYWBXAR-RITPCOANSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@@H]1C[C@H]1Nc1ccc(=O)[nH]n1 306558363 345433947 /nfs/dbraw/zinc/43/39/47/345433947.db2.gz ORDKTJNWYWBXAR-PHDIDXHHSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@H]1C[C@H]1Nc1ccc(=O)[nH]n1 306558362 345434034 /nfs/dbraw/zinc/43/40/34/345434034.db2.gz ORDKTJNWYWBXAR-NTSWFWBYSA-N 0 0 165.196 0.590 10 0 ACAERN C[C@H]1C[C@@H]1Nc1ccc(=O)[nH]n1 306558365 345434160 /nfs/dbraw/zinc/43/41/60/345434160.db2.gz ORDKTJNWYWBXAR-WDSKDSINSA-N 0 0 165.196 0.590 10 0 ACAERN CC(=O)CC(=O)N1CCO[C@@H](C)[C@H]1C 306558519 345434358 /nfs/dbraw/zinc/43/43/58/345434358.db2.gz PLLAHDHCUVWUNI-BDAKNGLRSA-N 0 0 199.250 0.601 10 0 ACAERN CC(=O)CC(=O)N1CCO[C@@H](C)[C@@H]1C 306558523 345434369 /nfs/dbraw/zinc/43/43/69/345434369.db2.gz PLLAHDHCUVWUNI-IUCAKERBSA-N 0 0 199.250 0.601 10 0 ACAERN OC[C@H]1CCCO[C@@H]1c1cncnc1 306558856 345434391 /nfs/dbraw/zinc/43/43/91/345434391.db2.gz KSGKUKKTVAMZTI-SCZZXKLOSA-N 0 0 194.234 0.937 10 0 ACAERN OC[C@H]1CCCO[C@H]1c1cncnc1 306558855 345434401 /nfs/dbraw/zinc/43/44/01/345434401.db2.gz KSGKUKKTVAMZTI-PSASIEDQSA-N 0 0 194.234 0.937 10 0 ACAERN CC(=O)CC(=O)N1CCO[C@H](C)[C@@H]1C 306558521 345434408 /nfs/dbraw/zinc/43/44/08/345434408.db2.gz PLLAHDHCUVWUNI-DTWKUNHWSA-N 0 0 199.250 0.601 10 0 ACAERN C[NH2+][C@@H]1CCN(C2(C(C)C)CC2)C1=O 306558955 345434448 /nfs/dbraw/zinc/43/44/48/345434448.db2.gz LAXSNLBCSWBBNR-SECBINFHSA-N 0 0 196.294 0.995 10 0 ACAERN OC[C@@H]1CCCO[C@H]1c1cncnc1 306558857 345434502 /nfs/dbraw/zinc/43/45/02/345434502.db2.gz KSGKUKKTVAMZTI-WCBMZHEXSA-N 0 0 194.234 0.937 10 0 ACAERN OC[C@@H]1CCCO[C@@H]1c1cncnc1 306558859 345434654 /nfs/dbraw/zinc/43/46/54/345434654.db2.gz KSGKUKKTVAMZTI-WPRPVWTQSA-N 0 0 194.234 0.937 10 0 ACAERN C[NH2+][C@H]1CCN(C2(C(C)C)CC2)C1=O 306558956 345434739 /nfs/dbraw/zinc/43/47/39/345434739.db2.gz LAXSNLBCSWBBNR-VIFPVBQESA-N 0 0 196.294 0.995 10 0 ACAERN CC(=O)CC(=O)N1CCO[C@H](C)[C@H]1C 306558525 345434776 /nfs/dbraw/zinc/43/47/76/345434776.db2.gz PLLAHDHCUVWUNI-RKDXNWHRSA-N 0 0 199.250 0.601 10 0 ACAERN CNC(=S)NCc1oc(C)nc1C 306559554 345434926 /nfs/dbraw/zinc/43/49/26/345434926.db2.gz QLMCVDSAAILINX-UHFFFAOYSA-N 0 0 199.279 0.885 10 0 ACAERN C[C@H]1C[C@H]1Nc1nccn2nnnc12 306559323 345435074 /nfs/dbraw/zinc/43/50/74/345435074.db2.gz LFCATYSRZIGDJM-NTSWFWBYSA-N 0 0 190.210 0.340 10 0 ACAERN O=C1CC(C(=O)Nn2cccc2)C1 306559281 345435140 /nfs/dbraw/zinc/43/51/40/345435140.db2.gz PWPQTJXNMCAOOR-UHFFFAOYSA-N 0 0 178.191 0.537 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nccn2nnnc12 306559334 345435204 /nfs/dbraw/zinc/43/52/04/345435204.db2.gz LFCATYSRZIGDJM-WDSKDSINSA-N 0 0 190.210 0.340 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nccn2nnnc12 306559329 345435216 /nfs/dbraw/zinc/43/52/16/345435216.db2.gz LFCATYSRZIGDJM-RITPCOANSA-N 0 0 190.210 0.340 10 0 ACAERN Cn1cnnc1[C@H](O)c1ccco1 306559917 345435541 /nfs/dbraw/zinc/43/55/41/345435541.db2.gz MBLRSFWBYULIDT-SSDOTTSWSA-N 0 0 179.179 0.490 10 0 ACAERN Nc1nccc(N2CCC2)n1 306559635 345435559 /nfs/dbraw/zinc/43/55/59/345435559.db2.gz QFODMMRWVQZNGT-UHFFFAOYSA-N 0 0 150.185 0.269 10 0 ACAERN Cc1ncccc1C(=O)N(C)C#N 306559771 345435566 /nfs/dbraw/zinc/43/55/66/345435566.db2.gz QIIQYJJOCBYMDJ-UHFFFAOYSA-N 0 0 175.191 0.943 10 0 ACAERN Cc1nc(N2CCC(=O)C2)cc(=O)[nH]1 306559666 345435618 /nfs/dbraw/zinc/43/56/18/345435618.db2.gz AOOUAZOLQLIMRS-UHFFFAOYSA-N 0 0 193.206 0.270 10 0 ACAERN Cc1nc(-c2cnn(C)n2)oc1CO 306559739 345435690 /nfs/dbraw/zinc/43/56/90/345435690.db2.gz ASKKEOZARCAMPF-UHFFFAOYSA-N 0 0 194.194 0.271 10 0 ACAERN COc1cncnc1-n1cc(N)cn1 306559581 345435717 /nfs/dbraw/zinc/43/57/17/345435717.db2.gz QPXLFSOLNLKAIU-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN Cn1cnnc1[C@@H](O)c1ccco1 306559918 345435779 /nfs/dbraw/zinc/43/57/79/345435779.db2.gz MBLRSFWBYULIDT-ZETCQYMHSA-N 0 0 179.179 0.490 10 0 ACAERN O=C1CNCN1[C@H]1C[C@@H]2C[C@@H]2C1 306559678 345435821 /nfs/dbraw/zinc/43/58/21/345435821.db2.gz APFJTRUIBCVUDV-RNLVFQAGSA-N 0 0 166.224 0.174 10 0 ACAERN COC(=O)CN1CCC1(C)C 306560408 345436181 /nfs/dbraw/zinc/43/61/81/345436181.db2.gz MLLJRHMLEWSQJK-UHFFFAOYSA-N 0 0 157.213 0.644 10 0 ACAERN CSC1(c2oc(=O)[nH]c2N)CC1 306560301 345436194 /nfs/dbraw/zinc/43/61/94/345436194.db2.gz MFRANSNZEBZVGY-BYPYZUCNSA-N 0 0 186.236 0.758 10 0 ACAERN O=C1CCN(c2ncc(Cl)cn2)C1 306560054 345436301 /nfs/dbraw/zinc/43/63/01/345436301.db2.gz AWRPWBMLGLFNDM-UHFFFAOYSA-N 0 0 197.625 0.909 10 0 ACAERN CSC1(c2oc(=O)[nH]c2N)CC1 306560304 345436313 /nfs/dbraw/zinc/43/63/13/345436313.db2.gz MFRANSNZEBZVGY-SCSAIBSYSA-N 0 0 186.236 0.758 10 0 ACAERN CCn1ccnc1-n1cnc(CO)c1 306560361 345436341 /nfs/dbraw/zinc/43/63/41/345436341.db2.gz MGRKMAOYOGCOHH-UHFFFAOYSA-N 0 0 192.222 0.581 10 0 ACAERN c1ncn(Cc2cn[nH]c2)n1 306560850 345436517 /nfs/dbraw/zinc/43/65/17/345436517.db2.gz MWSCPGKXYCGARJ-UHFFFAOYSA-N 0 0 149.157 0.050 10 0 ACAERN COC(=O)/C=C/N1CCO[C@H](C)[C@@H]1C 306560621 345436551 /nfs/dbraw/zinc/43/65/51/345436551.db2.gz RZOPITOGIMLXPC-HYNBTVFTSA-N 0 0 199.250 0.782 10 0 ACAERN Cc1nnc(N(C)CC(F)F)n1C 306560732 345436581 /nfs/dbraw/zinc/43/65/81/345436581.db2.gz RNBSNXHMLBNQRT-UHFFFAOYSA-N 0 0 190.197 0.825 10 0 ACAERN NC(=O)N1CCOCC2(CC2)C1 306560785 345436810 /nfs/dbraw/zinc/43/68/10/345436810.db2.gz MTLUGVZVMKWOGW-UHFFFAOYSA-N 0 0 170.212 0.178 10 0 ACAERN COC(=O)/C=C/N1CCO[C@H](C)[C@H]1C 306560619 345436824 /nfs/dbraw/zinc/43/68/24/345436824.db2.gz RZOPITOGIMLXPC-HOMPQPGZSA-N 0 0 199.250 0.782 10 0 ACAERN O=C1OCCN1[C@H]1CCC[C@H](CO)C1 306561210 345437142 /nfs/dbraw/zinc/43/71/42/345437142.db2.gz NGXURSDWOPGYBU-IUCAKERBSA-N 0 0 199.250 0.990 10 0 ACAERN O=C1OCCN1[C@@H]1CCC[C@H](CO)C1 306561209 345437189 /nfs/dbraw/zinc/43/71/89/345437189.db2.gz NGXURSDWOPGYBU-DTWKUNHWSA-N 0 0 199.250 0.990 10 0 ACAERN O[C@@H](C[C@@H]1CCOC1)c1ncccn1 306561114 345437219 /nfs/dbraw/zinc/43/72/19/345437219.db2.gz BREUMMPPRDWGBA-IUCAKERBSA-N 0 0 194.234 0.937 10 0 ACAERN O=C1OCCN1[C@@H]1CCC[C@@H](CO)C1 306561211 345437235 /nfs/dbraw/zinc/43/72/35/345437235.db2.gz NGXURSDWOPGYBU-RKDXNWHRSA-N 0 0 199.250 0.990 10 0 ACAERN O[C@H](C[C@@H]1CCOC1)c1ncccn1 306561113 345437258 /nfs/dbraw/zinc/43/72/58/345437258.db2.gz BREUMMPPRDWGBA-DTWKUNHWSA-N 0 0 194.234 0.937 10 0 ACAERN O[C@@H](C[C@H]1CCOC1)c1ncccn1 306561112 345437270 /nfs/dbraw/zinc/43/72/70/345437270.db2.gz BREUMMPPRDWGBA-BDAKNGLRSA-N 0 0 194.234 0.937 10 0 ACAERN O=C1OCCN1[C@H]1CCC[C@@H](CO)C1 306561208 345437281 /nfs/dbraw/zinc/43/72/81/345437281.db2.gz NGXURSDWOPGYBU-BDAKNGLRSA-N 0 0 199.250 0.990 10 0 ACAERN O[C@H](C[C@H]1CCOC1)c1ncccn1 306561115 345437348 /nfs/dbraw/zinc/43/73/48/345437348.db2.gz BREUMMPPRDWGBA-RKDXNWHRSA-N 0 0 194.234 0.937 10 0 ACAERN Cn1nnc([C@H](O)C(F)(F)Cl)n1 306561658 345437846 /nfs/dbraw/zinc/43/78/46/345437846.db2.gz NJJSAGWCRZFEAE-REOHCLBHSA-N 0 0 198.560 0.075 10 0 ACAERN OCc1cc(-c2cncnc2)no1 306562154 345438020 /nfs/dbraw/zinc/43/80/20/345438020.db2.gz NWWFYPQCWQUKSO-UHFFFAOYSA-N 0 0 177.163 0.624 10 0 ACAERN CSCc1ncno1 306562143 345438043 /nfs/dbraw/zinc/43/80/43/345438043.db2.gz NVVYFLPSCLLJGS-UHFFFAOYSA-N 0 0 130.172 0.933 10 0 ACAERN CCC(=O)NCC1=CCOCC1 306562554 345438066 /nfs/dbraw/zinc/43/80/66/345438066.db2.gz CPLQTVQBKVTJIB-UHFFFAOYSA-N 0 0 169.224 0.859 10 0 ACAERN O=C(Nc1cncnc1)[C@H]1CCO1 306562562 345438149 /nfs/dbraw/zinc/43/81/49/345438149.db2.gz UIAQFSZUZXRXOZ-SSDOTTSWSA-N 0 0 179.179 0.204 10 0 ACAERN NC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 306562723 345438500 /nfs/dbraw/zinc/43/85/00/345438500.db2.gz UTNNINMMGXIJHM-NGJCXOISSA-N 0 0 140.186 0.453 10 0 ACAERN NC(=O)N[C@@H]1CC[C@H]2C[C@H]21 306562722 345438577 /nfs/dbraw/zinc/43/85/77/345438577.db2.gz UTNNINMMGXIJHM-KVQBGUIXSA-N 0 0 140.186 0.453 10 0 ACAERN CCc1cc(N[C@@H]2C[C@H]2CO)ncn1 306562779 345438626 /nfs/dbraw/zinc/43/86/26/345438626.db2.gz CSHZFKAUDWPZCF-IONNQARKSA-N 0 0 193.250 0.832 10 0 ACAERN CN(c1cc(N)nc(N)n1)C(C)(C)C 306563010 345438682 /nfs/dbraw/zinc/43/86/82/345438682.db2.gz PCCAILMCBRQEAJ-UHFFFAOYSA-N 0 0 195.270 0.876 10 0 ACAERN C[C@H](O)CC[C@H](O)CF 306563301 345438790 /nfs/dbraw/zinc/43/87/90/345438790.db2.gz VHNLYDIIEOPAPJ-WDSKDSINSA-N 0 0 136.166 0.478 10 0 ACAERN c1nnc(NCC2CC2)o1 306563097 345438845 /nfs/dbraw/zinc/43/88/45/345438845.db2.gz VALVSXXDRRUKMB-UHFFFAOYSA-N 0 0 139.158 0.892 10 0 ACAERN C[C@@H](O)C[C@H]1CCCN1C#N 306563162 345438851 /nfs/dbraw/zinc/43/88/51/345438851.db2.gz CZCWZWXGRKJSLA-HTQZYQBOSA-N 0 0 154.213 0.703 10 0 ACAERN C[C@H]1CSC[C@H]1NC#N 306563141 345438864 /nfs/dbraw/zinc/43/88/64/345438864.db2.gz CXZRHOUBQYIPQJ-NTSWFWBYSA-N 0 0 142.227 0.809 10 0 ACAERN C[C@@H](O)CC[C@H](O)CF 306563300 345438875 /nfs/dbraw/zinc/43/88/75/345438875.db2.gz VHNLYDIIEOPAPJ-RITPCOANSA-N 0 0 136.166 0.478 10 0 ACAERN C[C@@H]1CSC[C@@H]1NC#N 306563143 345438881 /nfs/dbraw/zinc/43/88/81/345438881.db2.gz CXZRHOUBQYIPQJ-RITPCOANSA-N 0 0 142.227 0.809 10 0 ACAERN C[C@H](O)CC[C@@H](O)CF 306563298 345438886 /nfs/dbraw/zinc/43/88/86/345438886.db2.gz VHNLYDIIEOPAPJ-NTSWFWBYSA-N 0 0 136.166 0.478 10 0 ACAERN C[C@@H]1CSC[C@H]1NC#N 306563142 345438895 /nfs/dbraw/zinc/43/88/95/345438895.db2.gz CXZRHOUBQYIPQJ-PHDIDXHHSA-N 0 0 142.227 0.809 10 0 ACAERN C[C@H](O)C[C@H]1CCCN1C#N 306563164 345438935 /nfs/dbraw/zinc/43/89/35/345438935.db2.gz CZCWZWXGRKJSLA-JGVFFNPUSA-N 0 0 154.213 0.703 10 0 ACAERN OC[C@H](NO)c1ccccc1F 306563244 345438984 /nfs/dbraw/zinc/43/89/84/345438984.db2.gz VHQFNVRRZPUVNJ-QMMMGPOBSA-N 0 0 171.171 0.838 10 0 ACAERN C[C@@H](O)C[C@@H]1CCCN1C#N 306563165 345439011 /nfs/dbraw/zinc/43/90/11/345439011.db2.gz CZCWZWXGRKJSLA-SFYZADRCSA-N 0 0 154.213 0.703 10 0 ACAERN C[C@H]1CSC[C@@H]1NC#N 306563144 345439060 /nfs/dbraw/zinc/43/90/60/345439060.db2.gz CXZRHOUBQYIPQJ-WDSKDSINSA-N 0 0 142.227 0.809 10 0 ACAERN C[C@@H](O)CC[C@@H](O)CF 306563299 345439103 /nfs/dbraw/zinc/43/91/03/345439103.db2.gz VHNLYDIIEOPAPJ-PHDIDXHHSA-N 0 0 136.166 0.478 10 0 ACAERN C[C@H](O)C[C@@H]1CCCN1C#N 306563166 345439113 /nfs/dbraw/zinc/43/91/13/345439113.db2.gz CZCWZWXGRKJSLA-YUMQZZPRSA-N 0 0 154.213 0.703 10 0 ACAERN O=CN[C@H]1CCC[C@H](CO)C1 306563633 345439458 /nfs/dbraw/zinc/43/94/58/345439458.db2.gz VUAZRXLBOSNVHT-YUMQZZPRSA-N 0 0 157.213 0.284 10 0 ACAERN O=CN[C@H]1CCC[C@@H](CO)C1 306563626 345439490 /nfs/dbraw/zinc/43/94/90/345439490.db2.gz VUAZRXLBOSNVHT-SFYZADRCSA-N 0 0 157.213 0.284 10 0 ACAERN O=CNCC1=CCOCC1 306563456 345439515 /nfs/dbraw/zinc/43/95/15/345439515.db2.gz DDJHTYVKMQLZJZ-UHFFFAOYSA-N 0 0 141.170 0.079 10 0 ACAERN O=CN[C@@H]1CCC[C@H](CO)C1 306563621 345439618 /nfs/dbraw/zinc/43/96/18/345439618.db2.gz VUAZRXLBOSNVHT-JGVFFNPUSA-N 0 0 157.213 0.284 10 0 ACAERN CCNc1ccc2nnc(CO)n2n1 306563544 345439626 /nfs/dbraw/zinc/43/96/26/345439626.db2.gz PMWDUCKAOMFJAB-UHFFFAOYSA-N 0 0 193.210 0.048 10 0 ACAERN O=CN[C@@H]1CCC[C@@H](CO)C1 306563615 345439668 /nfs/dbraw/zinc/43/96/68/345439668.db2.gz VUAZRXLBOSNVHT-HTQZYQBOSA-N 0 0 157.213 0.284 10 0 ACAERN CC(C)(O)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 306564093 345439915 /nfs/dbraw/zinc/43/99/15/345439915.db2.gz DNBYMXBFKZERGZ-RNLVFQAGSA-N 0 0 183.251 0.672 10 0 ACAERN NC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 306563976 345439916 /nfs/dbraw/zinc/43/99/16/345439916.db2.gz QAAVAQTYVZRLQG-FSDSQADBSA-N 0 0 170.212 0.222 10 0 ACAERN C[C@H]1CCC(=O)N1CC(N)=S 306563895 345440077 /nfs/dbraw/zinc/44/00/77/345440077.db2.gz PRORHJPWXUROFU-YFKPBYRVSA-N 0 0 172.253 0.283 10 0 ACAERN CC1CC(NC(=O)C2COC2)C1 306564122 345440144 /nfs/dbraw/zinc/44/01/44/345440144.db2.gz DOJMWJYUFAJUGX-UHFFFAOYSA-N 0 0 169.224 0.548 10 0 ACAERN NC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]21 306563977 345440261 /nfs/dbraw/zinc/44/02/61/345440261.db2.gz QAAVAQTYVZRLQG-QYNIQEEDSA-N 0 0 170.212 0.222 10 0 ACAERN CCc1cccnc1CNN 306564226 345440279 /nfs/dbraw/zinc/44/02/79/345440279.db2.gz WNNOXQLGCKYKCD-UHFFFAOYSA-N 0 0 151.213 0.607 10 0 ACAERN C[C@@H]1CCC(=O)N1CC(N)=S 306563894 345440281 /nfs/dbraw/zinc/44/02/81/345440281.db2.gz PRORHJPWXUROFU-RXMQYKEDSA-N 0 0 172.253 0.283 10 0 ACAERN NC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 306564277 345440409 /nfs/dbraw/zinc/44/04/09/345440409.db2.gz QAAVAQTYVZRLQG-RRKCRQDMSA-N 0 0 170.212 0.222 10 0 ACAERN Cc1ncncc1C(N)=S 306564542 345440412 /nfs/dbraw/zinc/44/04/12/345440412.db2.gz DVCXEZPODNCSBP-UHFFFAOYSA-N 0 0 153.210 0.419 10 0 ACAERN C[C@H](O)C(=O)N1CCOCC[C@@H]1C 306564558 345440417 /nfs/dbraw/zinc/44/04/17/345440417.db2.gz DVWYPHVRNLPBIE-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CCN(C)C(=O)c1cnc(NC)nc1 306564464 345440501 /nfs/dbraw/zinc/44/05/01/345440501.db2.gz WVFRIHMTSBPIQM-UHFFFAOYSA-N 0 0 194.238 0.610 10 0 ACAERN CCOC(=O)N1Cc2c[nH]nc2C1 306564476 345440626 /nfs/dbraw/zinc/44/06/26/345440626.db2.gz WWNNVPXZBAGWKR-UHFFFAOYSA-N 0 0 181.195 0.882 10 0 ACAERN Cn1cc(CNc2ncccn2)nn1 306564725 345440652 /nfs/dbraw/zinc/44/06/52/345440652.db2.gz XFIAHKPCVCYRPB-UHFFFAOYSA-N 0 0 190.210 0.217 10 0 ACAERN Nc1ccc(NCc2cn[nH]n2)cn1 306564479 345440675 /nfs/dbraw/zinc/44/06/75/345440675.db2.gz DSGCLJFGNAUAON-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN NC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]21 306564278 345440704 /nfs/dbraw/zinc/44/07/04/345440704.db2.gz QAAVAQTYVZRLQG-XVMARJQXSA-N 0 0 170.212 0.222 10 0 ACAERN C[C@H](O)C(=O)N1CCOCC[C@H]1C 306564557 345440719 /nfs/dbraw/zinc/44/07/19/345440719.db2.gz DVWYPHVRNLPBIE-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN CCN1C(=O)CC2(CC2)NC1=O 306564796 345441139 /nfs/dbraw/zinc/44/11/39/345441139.db2.gz FBFAQZRJQMSKRS-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN C[C@@H]1C[C@@H](N2CCNC2=O)CS1 306564827 345441164 /nfs/dbraw/zinc/44/11/64/345441164.db2.gz FDFLKGDDGKLIKL-RNFRBKRXSA-N 0 0 186.280 0.906 10 0 ACAERN C[C@@H]1C[C@H](N2CCNC2=O)CS1 306564828 345441202 /nfs/dbraw/zinc/44/12/02/345441202.db2.gz FDFLKGDDGKLIKL-RQJHMYQMSA-N 0 0 186.280 0.906 10 0 ACAERN C[C@H]1C[C@@H](N2CCNC2=O)CS1 306564826 345441229 /nfs/dbraw/zinc/44/12/29/345441229.db2.gz FDFLKGDDGKLIKL-NKWVEPMBSA-N 0 0 186.280 0.906 10 0 ACAERN C[C@H]1C[C@H](N2CCNC2=O)CS1 306564825 345441241 /nfs/dbraw/zinc/44/12/41/345441241.db2.gz FDFLKGDDGKLIKL-BQBZGAKWSA-N 0 0 186.280 0.906 10 0 ACAERN CC1CN(C(=O)[C@@H]2CCO[C@H]2C)C1 306565375 345441757 /nfs/dbraw/zinc/44/17/57/345441757.db2.gz YAIMHSUXBHBHLY-DTWKUNHWSA-N 0 0 183.251 0.890 10 0 ACAERN CC1CN(C(=O)[C@H]2CCO[C@@H]2C)C1 306565374 345441779 /nfs/dbraw/zinc/44/17/79/345441779.db2.gz YAIMHSUXBHBHLY-BDAKNGLRSA-N 0 0 183.251 0.890 10 0 ACAERN CC1CN(C(=O)[C@@H]2CCO[C@@H]2C)C1 306565377 345441781 /nfs/dbraw/zinc/44/17/81/345441781.db2.gz YAIMHSUXBHBHLY-RKDXNWHRSA-N 0 0 183.251 0.890 10 0 ACAERN Cn1cc(-c2nc(C=O)cs2)nn1 306565317 345441889 /nfs/dbraw/zinc/44/18/89/345441889.db2.gz XVIYGEFSZMIYQM-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN CC(C)(O)C(C)(C)CNC#N 306565791 345442353 /nfs/dbraw/zinc/44/23/53/345442353.db2.gz RRPLCEQJRGTCRR-UHFFFAOYSA-N 0 0 156.229 0.854 10 0 ACAERN [NH3+]C1(c2nc[n-]c(=O)c2Cl)CC1 306565954 345442383 /nfs/dbraw/zinc/44/23/83/345442383.db2.gz YDOUJJKSOOXSPZ-UHFFFAOYSA-N 0 0 185.614 0.783 10 0 ACAERN O=c1ccc2cnccc2[nH]1 306565944 345442435 /nfs/dbraw/zinc/44/24/35/345442435.db2.gz YXBKRWAAEQUMAD-UHFFFAOYSA-N 0 0 146.149 0.875 10 0 ACAERN CCON(C)c1ncc(N)cn1 306565753 345442456 /nfs/dbraw/zinc/44/24/56/345442456.db2.gz FTJZZNRRZXMCQI-UHFFFAOYSA-N 0 0 168.200 0.447 10 0 ACAERN C[S@@](=O)NCC1(O)CCCC1 306565965 345442497 /nfs/dbraw/zinc/44/24/97/345442497.db2.gz YEAUBBBKFZLKOB-LLVKDONJSA-N 0 0 177.269 0.175 10 0 ACAERN Cc1nocc1Cn1cnc(CO)c1 306566030 345442566 /nfs/dbraw/zinc/44/25/66/345442566.db2.gz FUCJVMAATZVIMT-UHFFFAOYSA-N 0 0 193.206 0.720 10 0 ACAERN COc1cnn(-c2ncc(N)cn2)c1 306566158 345442840 /nfs/dbraw/zinc/44/28/40/345442840.db2.gz YNOAHYNHVVJMKH-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN O=C(N[C@H]1CCOC1)C1=CCCO1 306566361 345443046 /nfs/dbraw/zinc/44/30/46/345443046.db2.gz ZJCGJOCYAMNXAM-ZETCQYMHSA-N 0 0 183.207 0.196 10 0 ACAERN CN[C@@H](c1ccsn1)c1nc[nH]n1 306567065 345443352 /nfs/dbraw/zinc/44/33/52/345443352.db2.gz ZFPVDTQXOPGMDW-LURJTMIESA-N 0 0 195.251 0.570 10 0 ACAERN CN[C@H](c1ccsn1)c1nc[nH]n1 306567067 345443424 /nfs/dbraw/zinc/44/34/24/345443424.db2.gz ZFPVDTQXOPGMDW-ZCFIWIBFSA-N 0 0 195.251 0.570 10 0 ACAERN Cc1nc(CNc2nnco2)c[nH]1 306566768 345443465 /nfs/dbraw/zinc/44/34/65/345443465.db2.gz BKLXWZZOWKNQBX-UHFFFAOYSA-N 0 0 179.183 0.713 10 0 ACAERN C/C=C/C(=O)NC1=NO[C@@H](C)C1 306567059 345443562 /nfs/dbraw/zinc/44/35/62/345443562.db2.gz GOHDDYQALAKVGH-YUDCMIJISA-N 0 0 168.196 0.801 10 0 ACAERN Cc1nc(-c2cncn2C)oc1CO 306567161 345443713 /nfs/dbraw/zinc/44/37/13/345443713.db2.gz GRRCYKDMFZYURV-UHFFFAOYSA-N 0 0 193.206 0.876 10 0 ACAERN C/C=C/C(=O)NC1=NO[C@H](C)C1 306567058 345443790 /nfs/dbraw/zinc/44/37/90/345443790.db2.gz GOHDDYQALAKVGH-FCJGRKLLSA-N 0 0 168.196 0.801 10 0 ACAERN C[C@H](C(N)=O)n1cnc(C(C)(C)C)n1 306568270 345444673 /nfs/dbraw/zinc/44/46/73/345444673.db2.gz UJZNVHWCUNBLAE-ZCFIWIBFSA-N 0 0 196.254 0.622 10 0 ACAERN C[C@@H](C(N)=O)n1cnc(C(C)(C)C)n1 306568269 345444754 /nfs/dbraw/zinc/44/47/54/345444754.db2.gz UJZNVHWCUNBLAE-LURJTMIESA-N 0 0 196.254 0.622 10 0 ACAERN Cn1cc(Cl)cc1CNC(N)=O 306568244 345444768 /nfs/dbraw/zinc/44/47/68/345444768.db2.gz IYBNUURUWABVHT-UHFFFAOYSA-N 0 0 187.630 0.847 10 0 ACAERN OCC1CCN(c2cn[nH]c2)CC1 306567849 345444841 /nfs/dbraw/zinc/44/48/41/345444841.db2.gz ILNWDTBRSRQHMI-UHFFFAOYSA-N 0 0 181.239 0.618 10 0 ACAERN Cc1nccn(Cc2ccno2)c1=O 306568698 345445306 /nfs/dbraw/zinc/44/53/06/345445306.db2.gz VCYLWYZSZRJZKQ-UHFFFAOYSA-N 0 0 191.190 0.588 10 0 ACAERN CN1CC(n2c(CO)c[nH]c2=S)C1 306568474 345445312 /nfs/dbraw/zinc/44/53/12/345445312.db2.gz UUMBFVIJLXPURQ-UHFFFAOYSA-N 0 0 199.279 0.151 10 0 ACAERN Cn1ncnc1[C@@H]1CCCC1=O 306568332 345445330 /nfs/dbraw/zinc/44/53/30/345445330.db2.gz UPICQBDORIDZMR-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN O=c1cnc2c(n1CCO)CCCC2 306568774 345445341 /nfs/dbraw/zinc/44/53/41/345445341.db2.gz VKIRSJQRFDUCLB-UHFFFAOYSA-N 0 0 194.234 0.114 10 0 ACAERN CC[C@@H]1C[C@@H]1C(=O)NC1COC1 306568275 345445354 /nfs/dbraw/zinc/44/53/54/345445354.db2.gz UKDXYUVFQYUAFV-SVRRBLITSA-N 0 0 169.224 0.548 10 0 ACAERN CC1(O)CN(Cc2cccc(N)n2)C1 306568293 345445462 /nfs/dbraw/zinc/44/54/62/345445462.db2.gz UMHWOVLICBDXNW-UHFFFAOYSA-N 0 0 193.250 0.230 10 0 ACAERN CCC(=O)NO[C@@H]1CCOC1 306568469 345445469 /nfs/dbraw/zinc/44/54/69/345445469.db2.gz UTWLPMHZAMOECZ-ZCFIWIBFSA-N 0 0 159.185 0.233 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NC1COC1 306568273 345445515 /nfs/dbraw/zinc/44/55/15/345445515.db2.gz UKDXYUVFQYUAFV-HTRCEHHLSA-N 0 0 169.224 0.548 10 0 ACAERN CCC(=O)NO[C@H]1CCOC1 306568468 345445581 /nfs/dbraw/zinc/44/55/81/345445581.db2.gz UTWLPMHZAMOECZ-LURJTMIESA-N 0 0 159.185 0.233 10 0 ACAERN CC[C@H]1NC(=O)C[C@@H]1c1cnnn1C 306568921 345445960 /nfs/dbraw/zinc/44/59/60/345445960.db2.gz VPIFBZQANKHCGM-NKWVEPMBSA-N 0 0 194.238 0.197 10 0 ACAERN CC[C@@H]1NC(=O)C[C@H]1c1cnnn1C 306568925 345445989 /nfs/dbraw/zinc/44/59/89/345445989.db2.gz VPIFBZQANKHCGM-RQJHMYQMSA-N 0 0 194.238 0.197 10 0 ACAERN CC[C@H]1NC(=O)C[C@H]1c1cnnn1C 306568922 345446044 /nfs/dbraw/zinc/44/60/44/345446044.db2.gz VPIFBZQANKHCGM-RNFRBKRXSA-N 0 0 194.238 0.197 10 0 ACAERN O=c1[nH]ccn1CCF 306569294 345446047 /nfs/dbraw/zinc/44/60/47/345446047.db2.gz KTJQVTHYILPTJD-UHFFFAOYSA-N 0 0 130.122 0.146 10 0 ACAERN CC(C)N1CC(N2CN=NC2=S)C1 306568944 345446121 /nfs/dbraw/zinc/44/61/21/345446121.db2.gz VQLSIQXSVAJLGT-UHFFFAOYSA-N 0 0 198.295 0.832 10 0 ACAERN CC[C@@H](Nc1ccccn1)C(N)=O 306569565 345446473 /nfs/dbraw/zinc/44/64/73/345446473.db2.gz WWXJTTBNWRLJDH-SSDOTTSWSA-N 0 0 179.223 0.757 10 0 ACAERN CC[C@H](Nc1ccccn1)C(N)=O 306569566 345446412 /nfs/dbraw/zinc/44/64/12/345446412.db2.gz WWXJTTBNWRLJDH-ZETCQYMHSA-N 0 0 179.223 0.757 10 0 ACAERN CCNC(=O)Nc1cnncc1C 306569538 345446437 /nfs/dbraw/zinc/44/64/37/345446437.db2.gz LGJUFZIRTVXTCB-UHFFFAOYSA-N 0 0 180.211 0.926 10 0 ACAERN COC[C@H]1CNC(=O)c2cccn21 306569929 345446463 /nfs/dbraw/zinc/44/64/63/345446463.db2.gz LZIVDVUNWJFEOB-SSDOTTSWSA-N 0 0 180.207 0.419 10 0 ACAERN COC[C@@H]1CNC(=O)c2cccn21 306569930 345446498 /nfs/dbraw/zinc/44/64/98/345446498.db2.gz LZIVDVUNWJFEOB-ZETCQYMHSA-N 0 0 180.207 0.419 10 0 ACAERN CONC(=O)c1cc(C)nc(C)n1 306569488 345446639 /nfs/dbraw/zinc/44/66/39/345446639.db2.gz LBGDBAVVDIBULL-UHFFFAOYSA-N 0 0 181.195 0.385 10 0 ACAERN CSCC(=O)c1nncn1C 306570456 345446997 /nfs/dbraw/zinc/44/69/97/345446997.db2.gz YQJBKESSLIPNMQ-UHFFFAOYSA-N 0 0 171.225 0.361 10 0 ACAERN COC(C)(C)Cn1ccc(=O)c(N)c1 306570255 345447039 /nfs/dbraw/zinc/44/70/39/345447039.db2.gz YKNBNLDATVPJEW-UHFFFAOYSA-N 0 0 196.250 0.856 10 0 ACAERN NC(=O)c1ccc(N)c(NCCF)n1 306570050 345447226 /nfs/dbraw/zinc/44/72/26/345447226.db2.gz XXPBPYHEYWIOHA-UHFFFAOYSA-N 0 0 198.201 0.144 10 0 ACAERN Cc1ccc([C@@H]2NC(=O)[C@H](C)N2)cn1 306570524 345447702 /nfs/dbraw/zinc/44/77/02/345447702.db2.gz YXBMKGJJPPKADN-CBAPKCEASA-N 0 0 191.234 0.497 10 0 ACAERN COC1CN(c2ncccc2CO)C1 306570549 345447796 /nfs/dbraw/zinc/44/77/96/345447796.db2.gz YYDSNWRTPSNGDP-UHFFFAOYSA-N 0 0 194.234 0.409 10 0 ACAERN Cc1ccc([C@@H]2NC(=O)[C@@H](C)N2)cn1 306570522 345447951 /nfs/dbraw/zinc/44/79/51/345447951.db2.gz YXBMKGJJPPKADN-APPZFPTMSA-N 0 0 191.234 0.497 10 0 ACAERN Cc1ccc([C@H]2NC(=O)[C@H](C)N2)cn1 306570525 345447983 /nfs/dbraw/zinc/44/79/83/345447983.db2.gz YXBMKGJJPPKADN-IONNQARKSA-N 0 0 191.234 0.497 10 0 ACAERN Cc1ccc([C@H]2NC(=O)[C@@H](C)N2)cn1 306570526 345448111 /nfs/dbraw/zinc/44/81/11/345448111.db2.gz YXBMKGJJPPKADN-VXNVDRBHSA-N 0 0 191.234 0.497 10 0 ACAERN CCNC(=O)c1ccc(N(C)C)nn1 306570906 345448204 /nfs/dbraw/zinc/44/82/04/345448204.db2.gz ZQNVZBCCAIAWHM-UHFFFAOYSA-N 0 0 194.238 0.292 10 0 ACAERN Cc1ocnc1Cn1cc[nH]c1=O 306571362 345448403 /nfs/dbraw/zinc/44/84/03/345448403.db2.gz AKNRKUAWJZQUTB-UHFFFAOYSA-N 0 0 179.179 0.521 10 0 ACAERN C=CC(=O)N1CC[C@@H](O)C(C)(C)C1 306571038 345448430 /nfs/dbraw/zinc/44/84/30/345448430.db2.gz NTRKZGXARMYDKX-MRVPVSSYSA-N 0 0 183.251 0.792 10 0 ACAERN CC[C@]1(C)C[C@H]1NC(N)=O 306571259 345448469 /nfs/dbraw/zinc/44/84/69/345448469.db2.gz AHETYWFKFCSBLA-IYSWYEEDSA-N 0 0 142.202 0.843 10 0 ACAERN Cn1ncc(C(=O)c2ccns2)n1 306571220 345448493 /nfs/dbraw/zinc/44/84/93/345448493.db2.gz FUXIAYMOWHCBKZ-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN C=CC(=O)N1CC[C@H](O)C(C)(C)C1 306571039 345448506 /nfs/dbraw/zinc/44/85/06/345448506.db2.gz NTRKZGXARMYDKX-QMMMGPOBSA-N 0 0 183.251 0.792 10 0 ACAERN CC[C@]1(C)C[C@@H]1NC(N)=O 306571256 345448659 /nfs/dbraw/zinc/44/86/59/345448659.db2.gz AHETYWFKFCSBLA-CAHLUQPWSA-N 0 0 142.202 0.843 10 0 ACAERN Cn1cnnc1C(=O)CN1CCCC1 306571160 345448679 /nfs/dbraw/zinc/44/86/79/345448679.db2.gz ZZRHGYVWPROUFD-UHFFFAOYSA-N 0 0 194.238 0.094 10 0 ACAERN CC[C@@]1(C)C[C@@H]1NC(N)=O 306571258 345448707 /nfs/dbraw/zinc/44/87/07/345448707.db2.gz AHETYWFKFCSBLA-FSPLSTOPSA-N 0 0 142.202 0.843 10 0 ACAERN CC[C@@]1(C)C[C@H]1NC(N)=O 306571260 345448753 /nfs/dbraw/zinc/44/87/53/345448753.db2.gz AHETYWFKFCSBLA-VDTYLAMSSA-N 0 0 142.202 0.843 10 0 ACAERN CNC(=O)NCc1ccc(C)nn1 306571764 345449074 /nfs/dbraw/zinc/44/90/74/345449074.db2.gz ANOCAMJDYAHPHT-UHFFFAOYSA-N 0 0 180.211 0.214 10 0 ACAERN Cc1ncc(CN2CCC(=O)C2)o1 306572700 345449698 /nfs/dbraw/zinc/44/96/98/345449698.db2.gz AZVJICKKNMKCCG-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN Nc1ncccc1CC(=O)NC1CC1 306573217 345450174 /nfs/dbraw/zinc/45/01/74/345450174.db2.gz QAGBELAFGAKHFT-UHFFFAOYSA-N 0 0 191.234 0.485 10 0 ACAERN Cc1cnnc(N2CCC(=O)C2)c1 306573127 345450269 /nfs/dbraw/zinc/45/02/69/345450269.db2.gz BEYPRNYIASFAQX-UHFFFAOYSA-N 0 0 177.207 0.564 10 0 ACAERN O=C(c1ccncc1F)N1CC1 306573225 345450368 /nfs/dbraw/zinc/45/03/68/345450368.db2.gz QBRLDMXASBWBTD-UHFFFAOYSA-N 0 0 166.155 0.677 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ncc[nH]c1=O 306573644 345450638 /nfs/dbraw/zinc/45/06/38/345450638.db2.gz QPRXMWCVQVDTMN-PHDIDXHHSA-N 0 0 183.211 0.363 10 0 ACAERN O[C@@H]1CON(CC[C@H]2CCOC2)C1 306573388 345450670 /nfs/dbraw/zinc/45/06/70/345450670.db2.gz IARNMLAQPHVHBS-IUCAKERBSA-N 0 0 187.239 0.021 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ncc[nH]c1=O 306573646 345450684 /nfs/dbraw/zinc/45/06/84/345450684.db2.gz QPRXMWCVQVDTMN-WDSKDSINSA-N 0 0 183.211 0.363 10 0 ACAERN O[C@@H]1CON(CC[C@@H]2CCOC2)C1 306573387 345450792 /nfs/dbraw/zinc/45/07/92/345450792.db2.gz IARNMLAQPHVHBS-BDAKNGLRSA-N 0 0 187.239 0.021 10 0 ACAERN C[C@H](Nc1ncc[nH]c1=O)[C@@H](C)O 306573643 345450808 /nfs/dbraw/zinc/45/08/08/345450808.db2.gz QPRXMWCVQVDTMN-NTSWFWBYSA-N 0 0 183.211 0.363 10 0 ACAERN Nc1noc(-c2ccncn2)n1 306574359 345451311 /nfs/dbraw/zinc/45/13/11/345451311.db2.gz IQVDJAVCDJUMHS-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN CC[C@@]1(C)C[C@@H]1Nc1nnnn1C 306574762 345451654 /nfs/dbraw/zinc/45/16/54/345451654.db2.gz IORKMDIPZNXGJI-XPUUQOCRSA-N 0 0 181.243 0.811 10 0 ACAERN CC[C@]1(C)C[C@@H]1Nc1nnnn1C 306574760 345451687 /nfs/dbraw/zinc/45/16/87/345451687.db2.gz IORKMDIPZNXGJI-POYBYMJQSA-N 0 0 181.243 0.811 10 0 ACAERN CONC(=O)N[C@@H]1C[C@@H](O)C1(C)C 306574927 345451710 /nfs/dbraw/zinc/45/17/10/345451710.db2.gz SBRJMVNCJKWIQW-PHDIDXHHSA-N 0 0 188.227 0.006 10 0 ACAERN CONC(=O)N[C@H]1C[C@@H](O)C1(C)C 306574926 345451731 /nfs/dbraw/zinc/45/17/31/345451731.db2.gz SBRJMVNCJKWIQW-NTSWFWBYSA-N 0 0 188.227 0.006 10 0 ACAERN CNC(=O)[C@@H](O)c1ncccc1C 306574577 345451760 /nfs/dbraw/zinc/45/17/60/345451760.db2.gz RKLMKQRADROBDN-QMMMGPOBSA-N 0 0 180.207 0.169 10 0 ACAERN CNC(=O)[C@H](O)c1ncccc1C 306574576 345451843 /nfs/dbraw/zinc/45/18/43/345451843.db2.gz RKLMKQRADROBDN-MRVPVSSYSA-N 0 0 180.207 0.169 10 0 ACAERN CC[C@@]1(C)C[C@H]1Nc1nnnn1C 306574761 345451882 /nfs/dbraw/zinc/45/18/82/345451882.db2.gz IORKMDIPZNXGJI-SVRRBLITSA-N 0 0 181.243 0.811 10 0 ACAERN CC(C)(F)C(=O)NC1(CO)CCC1 306574791 345451912 /nfs/dbraw/zinc/45/19/12/345451912.db2.gz IRNLZSZGZIYIJM-UHFFFAOYSA-N 0 0 189.230 0.766 10 0 ACAERN CC[C@]1(C)C[C@H]1Nc1nnnn1C 306574759 345451930 /nfs/dbraw/zinc/45/19/30/345451930.db2.gz IORKMDIPZNXGJI-HTRCEHHLSA-N 0 0 181.243 0.811 10 0 ACAERN CN1CCN(CC2(F)CC2)CC1=O 306574894 345451953 /nfs/dbraw/zinc/45/19/53/345451953.db2.gz RZDCTUCWHXWRAP-UHFFFAOYSA-N 0 0 186.230 0.263 10 0 ACAERN CONC(=O)N[C@@H]1C[C@H](O)C1(C)C 306574928 345452007 /nfs/dbraw/zinc/45/20/07/345452007.db2.gz SBRJMVNCJKWIQW-RITPCOANSA-N 0 0 188.227 0.006 10 0 ACAERN CONC(=O)N[C@H]1C[C@H](O)C1(C)C 306574929 345452052 /nfs/dbraw/zinc/45/20/52/345452052.db2.gz SBRJMVNCJKWIQW-WDSKDSINSA-N 0 0 188.227 0.006 10 0 ACAERN CC(C)(O)C(=O)C[C@@H]1CCOC1 306575027 345452255 /nfs/dbraw/zinc/45/22/55/345452255.db2.gz JBEVNTGUAGGESZ-ZETCQYMHSA-N 0 0 172.224 0.753 10 0 ACAERN O=c1ccc(-c2ccns2)n[nH]1 306575036 345452274 /nfs/dbraw/zinc/45/22/74/345452274.db2.gz JBNZYAXPMHNKGJ-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[C@H](O)C(=O)C[C@H]1CCOC1 306575046 345452286 /nfs/dbraw/zinc/45/22/86/345452286.db2.gz JBZZIQWSWZIWSY-NKWVEPMBSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@H](O)C(=O)C[C@@H]1CCOC1 306575045 345452287 /nfs/dbraw/zinc/45/22/87/345452287.db2.gz JBZZIQWSWZIWSY-BQBZGAKWSA-N 0 0 158.197 0.363 10 0 ACAERN CCn1ncnc1CN1CCC(=O)C1 306575434 345452288 /nfs/dbraw/zinc/45/22/88/345452288.db2.gz JNCAIOVBRVUCNC-UHFFFAOYSA-N 0 0 194.238 0.073 10 0 ACAERN NN[C@H](c1ccns1)[C@@H]1CCCO1 306575496 345452336 /nfs/dbraw/zinc/45/23/36/345452336.db2.gz JGYJCKBMJHLDQA-XPUUQOCRSA-N 0 0 199.279 0.827 10 0 ACAERN O=C1CCN(c2cccnn2)C1 306575384 345452374 /nfs/dbraw/zinc/45/23/74/345452374.db2.gz JJLQAEREVFUATO-UHFFFAOYSA-N 0 0 163.180 0.256 10 0 ACAERN NN[C@@H](c1ccns1)[C@H]1CCCO1 306575493 345452378 /nfs/dbraw/zinc/45/23/78/345452378.db2.gz JGYJCKBMJHLDQA-HTRCEHHLSA-N 0 0 199.279 0.827 10 0 ACAERN NN[C@H](c1ccns1)[C@H]1CCCO1 306575495 345452451 /nfs/dbraw/zinc/45/24/51/345452451.db2.gz JGYJCKBMJHLDQA-SVRRBLITSA-N 0 0 199.279 0.827 10 0 ACAERN C[C@@H](O)C(=O)C[C@@H]1CCOC1 306575048 345452463 /nfs/dbraw/zinc/45/24/63/345452463.db2.gz JBZZIQWSWZIWSY-RQJHMYQMSA-N 0 0 158.197 0.363 10 0 ACAERN CC(C)(O)C(=O)C[C@H]1CCOC1 306575026 345452522 /nfs/dbraw/zinc/45/25/22/345452522.db2.gz JBEVNTGUAGGESZ-SSDOTTSWSA-N 0 0 172.224 0.753 10 0 ACAERN NN[C@@H](c1ccns1)[C@@H]1CCCO1 306575494 345452587 /nfs/dbraw/zinc/45/25/87/345452587.db2.gz JGYJCKBMJHLDQA-POYBYMJQSA-N 0 0 199.279 0.827 10 0 ACAERN C[C@@H](O)C(=O)C[C@H]1CCOC1 306575047 345452621 /nfs/dbraw/zinc/45/26/21/345452621.db2.gz JBZZIQWSWZIWSY-RNFRBKRXSA-N 0 0 158.197 0.363 10 0 ACAERN Cc1sc(CC(N)=O)nc1N 306575756 345452849 /nfs/dbraw/zinc/45/28/49/345452849.db2.gz JTFZMEDAXYPKIQ-UHFFFAOYSA-N 0 0 171.225 0.062 10 0 ACAERN O=C([O-])C1(C2CCCC2)C[NH2+]C1 306576098 345452977 /nfs/dbraw/zinc/45/29/77/345452977.db2.gz KAMRYNUXLWJWDM-UHFFFAOYSA-N 0 0 169.224 0.851 10 0 ACAERN NC1N=NC(=S)N1Cc1cocn1 306576356 345453422 /nfs/dbraw/zinc/45/34/22/345453422.db2.gz 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10 0 ACAERN O=Cc1cn(C[C@H]2CCOC2)cn1 306582292 345459537 /nfs/dbraw/zinc/45/95/37/345459537.db2.gz PCKRLSRFSKHCMT-MRVPVSSYSA-N 0 0 180.207 0.732 10 0 ACAERN O=C1NC(=O)C(c2ccsc2)=C1O 306582488 345459847 /nfs/dbraw/zinc/45/98/47/345459847.db2.gz DGFTVGAOOFWUQD-UHFFFAOYSA-N 0 0 195.199 0.674 10 0 ACAERN CC1(c2nc3ncnc(N)c3[nH]2)CC1 306582906 345459990 /nfs/dbraw/zinc/45/99/90/345459990.db2.gz QNUCXBKYNNAKQT-UHFFFAOYSA-N 0 0 189.222 0.987 10 0 ACAERN N#CNCCC1(O)CCC1 306582811 345460137 /nfs/dbraw/zinc/46/01/37/345460137.db2.gz PJDZQQIIMFFCFV-UHFFFAOYSA-N 0 0 140.186 0.362 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@H]1CC[C@H]1C 306583252 345460369 /nfs/dbraw/zinc/46/03/69/345460369.db2.gz DAGRXFLQDZVLAD-HRDYMLBCSA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@@H]1CC[C@@H]1C 306583242 345460422 /nfs/dbraw/zinc/46/04/22/345460422.db2.gz DAGRXFLQDZVLAD-DJLDLDEBSA-N 0 0 182.267 0.953 10 0 ACAERN CONC(=O)[C@H](C)c1cncnc1 306583343 345460461 /nfs/dbraw/zinc/46/04/61/345460461.db2.gz DBHWSBIAMOJOLI-ZCFIWIBFSA-N 0 0 181.195 0.258 10 0 ACAERN O=C1CN[C@H](c2ccc(F)c(F)c2)N1 306583076 345460492 /nfs/dbraw/zinc/46/04/92/345460492.db2.gz DWGRJAPXLGQVMI-VIFPVBQESA-N 0 0 198.172 0.683 10 0 ACAERN Cn1ncc(-c2nncn2C2CC2)n1 306583588 345460519 /nfs/dbraw/zinc/46/05/19/345460519.db2.gz FHVCWVVYIPPKDR-UHFFFAOYSA-N 0 0 190.210 0.409 10 0 ACAERN O=C1CN[C@@H](c2ccc(F)c(F)c2)N1 306583074 345460533 /nfs/dbraw/zinc/46/05/33/345460533.db2.gz DWGRJAPXLGQVMI-SECBINFHSA-N 0 0 198.172 0.683 10 0 ACAERN CCc1cc(CN2CCCN2)n(C)n1 306583402 345460568 /nfs/dbraw/zinc/46/05/68/345460568.db2.gz QVROSTJAJYSAGI-UHFFFAOYSA-N 0 0 194.282 0.693 10 0 ACAERN C1CNN(Cc2nc(C3CC3)no2)C1 306583431 345460572 /nfs/dbraw/zinc/46/05/72/345460572.db2.gz QXGFSASHIBQNMC-UHFFFAOYSA-N 0 0 194.238 0.657 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@@H]1CC[C@H]1C 306583262 345460612 /nfs/dbraw/zinc/46/06/12/345460612.db2.gz DAGRXFLQDZVLAD-IWSPIJDZSA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@H]1CC[C@@H]1C 306583270 345460630 /nfs/dbraw/zinc/46/06/30/345460630.db2.gz DAGRXFLQDZVLAD-XHNCKOQMSA-N 0 0 182.267 0.953 10 0 ACAERN CONC(=O)[C@@H](C)c1cncnc1 306583334 345460639 /nfs/dbraw/zinc/46/06/39/345460639.db2.gz DBHWSBIAMOJOLI-LURJTMIESA-N 0 0 181.195 0.258 10 0 ACAERN Cc1noc(Cc2cc[nH]n2)n1 306584287 345460879 /nfs/dbraw/zinc/46/08/79/345460879.db2.gz JRGZOQGZRBANKF-UHFFFAOYSA-N 0 0 164.168 0.692 10 0 ACAERN Cn1cc(-c2nc(=O)[nH]cc2F)nn1 306583704 345460991 /nfs/dbraw/zinc/46/09/91/345460991.db2.gz PRMFZHRVYKKZDN-UHFFFAOYSA-N 0 0 195.157 0.117 10 0 ACAERN O=C(c1nc[nH]n1)c1ccns1 306583951 345460943 /nfs/dbraw/zinc/46/09/43/345460943.db2.gz RKFATMWKYVSOKM-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN C[C@H]1NCN([C@H]2C[C@@H]3C[C@@H]3C2)C1=O 306583714 345460978 /nfs/dbraw/zinc/46/09/78/345460978.db2.gz PSBQQPSEBZUOGP-LURQLKTLSA-N 0 0 180.251 0.563 10 0 ACAERN CC1(C)CC[C@H](CNC(=O)CO)O1 306584278 345461038 /nfs/dbraw/zinc/46/10/38/345461038.db2.gz JQCMRABXGXAHRS-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN CC1(C)CC[C@@H](CNC(=O)CO)O1 306584279 345461116 /nfs/dbraw/zinc/46/11/16/345461116.db2.gz JQCMRABXGXAHRS-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@H]1NCN([C@H]2C[C@@H]3C[C@@H]3C2)C1=O 306583716 345461195 /nfs/dbraw/zinc/46/11/95/345461195.db2.gz PSBQQPSEBZUOGP-MAUMQABQSA-N 0 0 180.251 0.563 10 0 ACAERN CCn1ncnc1-c1cccnc1N 306584485 345461328 /nfs/dbraw/zinc/46/13/28/345461328.db2.gz GQTMXYSBYGEESP-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN O=c1[nH]ccn1Cc1cocn1 306584544 345461380 /nfs/dbraw/zinc/46/13/80/345461380.db2.gz QETFBWPNTSJNEA-UHFFFAOYSA-N 0 0 165.152 0.213 10 0 ACAERN CCCONCC[S@@](C)=O 306584298 345461571 /nfs/dbraw/zinc/46/15/71/345461571.db2.gz RLNOKRAPXQDNEZ-SNVBAGLBSA-N 0 0 165.258 0.296 10 0 ACAERN CCCONCC[S@](C)=O 306584297 345461665 /nfs/dbraw/zinc/46/16/65/345461665.db2.gz RLNOKRAPXQDNEZ-JTQLQIEISA-N 0 0 165.258 0.296 10 0 ACAERN N#CNCC1=CCCOC1 306585431 345461956 /nfs/dbraw/zinc/46/19/56/345461956.db2.gz HOKSSUGAOYNXBF-UHFFFAOYSA-N 0 0 138.170 0.404 10 0 ACAERN COc1ncnc(N)c1CN1CCC1 306584891 345461961 /nfs/dbraw/zinc/46/19/61/345461961.db2.gz GVNJGFHSYJVNSL-UHFFFAOYSA-N 0 0 194.238 0.273 10 0 ACAERN CNC(=O)/C=C/[C@H]1CCC=CO1 306585256 345461998 /nfs/dbraw/zinc/46/19/98/345461998.db2.gz QRUBYNMHPSWPFT-HQZHTGGTSA-N 0 0 167.208 0.981 10 0 ACAERN CC1(C)C[C@@H]1c1cc(=O)[nH][nH]1 306585100 345462159 /nfs/dbraw/zinc/46/21/59/345462159.db2.gz SISLYMCZLFGICP-RXMQYKEDSA-N 0 0 152.197 0.908 10 0 ACAERN CNC(=O)/C=C/[C@@H]1CCC=CO1 306585255 345462247 /nfs/dbraw/zinc/46/22/47/345462247.db2.gz QRUBYNMHPSWPFT-GJIOHYHPSA-N 0 0 167.208 0.981 10 0 ACAERN CC1(C)C[C@H]1c1cc(=O)[nH][nH]1 306585101 345462314 /nfs/dbraw/zinc/46/23/14/345462314.db2.gz SISLYMCZLFGICP-YFKPBYRVSA-N 0 0 152.197 0.908 10 0 ACAERN Cn1nncc1N1CC[C@@](C)(CO)C1 306585763 345462574 /nfs/dbraw/zinc/46/25/74/345462574.db2.gz HUGPCXARZMCPLV-SECBINFHSA-N 0 0 196.254 0.024 10 0 ACAERN Cn1nncc1N1CC[C@](C)(CO)C1 306585764 345462583 /nfs/dbraw/zinc/46/25/83/345462583.db2.gz HUGPCXARZMCPLV-VIFPVBQESA-N 0 0 196.254 0.024 10 0 ACAERN c1nnsc1CNC1COC1 306586029 345462617 /nfs/dbraw/zinc/46/26/17/345462617.db2.gz KVNYHDDAJAYPHM-UHFFFAOYSA-N 0 0 171.225 0.027 10 0 ACAERN O=c1[nH]cc(CNc2ncns2)[nH]1 306585825 345462757 /nfs/dbraw/zinc/46/27/57/345462757.db2.gz IENJZZHDBIGNJG-UHFFFAOYSA-N 0 0 197.223 0.167 10 0 ACAERN C[C@@H]1OCCN[C@H]1C(=O)C1CCC1 306586692 345463089 /nfs/dbraw/zinc/46/30/89/345463089.db2.gz RNRNNDIGZHJAFU-IONNQARKSA-N 0 0 183.251 0.733 10 0 ACAERN C[C@H]1OCCN[C@H]1C(=O)C1CCC1 306586693 345463016 /nfs/dbraw/zinc/46/30/16/345463016.db2.gz RNRNNDIGZHJAFU-VXNVDRBHSA-N 0 0 183.251 0.733 10 0 ACAERN O=C(c1ccno1)N1CCC1 306586151 345463062 /nfs/dbraw/zinc/46/30/62/345463062.db2.gz REIGDGOZEXKCJV-UHFFFAOYSA-N 0 0 152.153 0.521 10 0 ACAERN C[C@H]1OCCN[C@@H]1C(=O)C1CCC1 306586690 345463443 /nfs/dbraw/zinc/46/34/43/345463443.db2.gz RNRNNDIGZHJAFU-APPZFPTMSA-N 0 0 183.251 0.733 10 0 ACAERN C[C@@H]1OCCN[C@@H]1C(=O)C1CCC1 306586691 345463466 /nfs/dbraw/zinc/46/34/66/345463466.db2.gz RNRNNDIGZHJAFU-CBAPKCEASA-N 0 0 183.251 0.733 10 0 ACAERN CC1(C)CC2(CNC(=O)CO2)C1 306586437 345463472 /nfs/dbraw/zinc/46/34/72/345463472.db2.gz RJHSEXYADHRGJA-UHFFFAOYSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1CN(CC[C@H]2CO2)C(=O)[C@@H]1C 306586878 345463842 /nfs/dbraw/zinc/46/38/42/345463842.db2.gz RRFGJSRVONPISR-HLTSFMKQSA-N 0 0 183.251 0.890 10 0 ACAERN C[C@@H]1CN(CC[C@H]2CO2)C(=O)[C@H]1C 306586884 345463858 /nfs/dbraw/zinc/46/38/58/345463858.db2.gz RRFGJSRVONPISR-VGMNWLOBSA-N 0 0 183.251 0.890 10 0 ACAERN C[C@@H]1CN(CC[C@@H]2CO2)C(=O)[C@H]1C 306586880 345463859 /nfs/dbraw/zinc/46/38/59/345463859.db2.gz RRFGJSRVONPISR-HRDYMLBCSA-N 0 0 183.251 0.890 10 0 ACAERN CCNc1nccnc1N(C)C 306586818 345464019 /nfs/dbraw/zinc/46/40/19/345464019.db2.gz LRGPDYSZVBBVQV-UHFFFAOYSA-N 0 0 166.228 0.974 10 0 ACAERN C[C@@H]1CN(CC[C@@H]2CO2)C(=O)[C@@H]1C 306586882 345464074 /nfs/dbraw/zinc/46/40/74/345464074.db2.gz RRFGJSRVONPISR-IWSPIJDZSA-N 0 0 183.251 0.890 10 0 ACAERN C[C@H]([C@@H]1CC1(C)C)N1C(=O)CNC1=O 306587609 345464568 /nfs/dbraw/zinc/46/45/68/345464568.db2.gz VDLMSJVBDWQCRY-RQJHMYQMSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@H]([C@H]1CC1(C)C)N1C(=O)CNC1=O 306587608 345464390 /nfs/dbraw/zinc/46/43/90/345464390.db2.gz VDLMSJVBDWQCRY-RNFRBKRXSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@@H]([C@@H]1CC1(C)C)N1C(=O)CNC1=O 306587606 345464395 /nfs/dbraw/zinc/46/43/95/345464395.db2.gz VDLMSJVBDWQCRY-BQBZGAKWSA-N 0 0 196.250 0.973 10 0 ACAERN O[C@H](Cc1csnn1)C1CC1 306587618 345464457 /nfs/dbraw/zinc/46/44/57/345464457.db2.gz VDQQKTMPMPKJQU-SSDOTTSWSA-N 0 0 170.237 0.852 10 0 ACAERN N#CNCC1=CCOCC1 306587401 345464475 /nfs/dbraw/zinc/46/44/75/345464475.db2.gz SGHMTDOZOCDNTA-UHFFFAOYSA-N 0 0 138.170 0.404 10 0 ACAERN O[C@@H](Cc1csnn1)C1CC1 306587619 345464480 /nfs/dbraw/zinc/46/44/80/345464480.db2.gz VDQQKTMPMPKJQU-ZETCQYMHSA-N 0 0 170.237 0.852 10 0 ACAERN C[C@@H]([C@H]1CC1(C)C)N1C(=O)CNC1=O 306587607 345464652 /nfs/dbraw/zinc/46/46/52/345464652.db2.gz VDLMSJVBDWQCRY-NKWVEPMBSA-N 0 0 196.250 0.973 10 0 ACAERN COC(=O)c1cc(F)ncn1 306587268 345464662 /nfs/dbraw/zinc/46/46/62/345464662.db2.gz UQYLNGBMOBYUKQ-UHFFFAOYSA-N 0 0 156.116 0.402 10 0 ACAERN Nc1nsc(NCc2cocn2)n1 306587221 345464771 /nfs/dbraw/zinc/46/47/71/345464771.db2.gz SBUYEIXSHMZGNR-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN Cc1ncc(CNC#N)o1 306588263 345465228 /nfs/dbraw/zinc/46/52/28/345465228.db2.gz SVCINSVOIGZEDN-UHFFFAOYSA-N 0 0 137.142 0.554 10 0 ACAERN Cc1nnc([C@H](NN)[C@H]2C[C@@H]2C)n1C 306588875 345465543 /nfs/dbraw/zinc/46/55/43/345465543.db2.gz WEGFIHZGDAXTNU-APQOSEDMSA-N 0 0 195.270 0.284 10 0 ACAERN O=c1cncc(N2CCSCC2)[nH]1 306588762 345465548 /nfs/dbraw/zinc/46/55/48/345465548.db2.gz NTVYEPLCJZAAOI-UHFFFAOYSA-N 0 0 197.263 0.735 10 0 ACAERN Cc1nnc([C@H](NN)[C@@H]2C[C@H]2C)n1C 306588876 345465551 /nfs/dbraw/zinc/46/55/51/345465551.db2.gz WEGFIHZGDAXTNU-LPBLVHEISA-N 0 0 195.270 0.284 10 0 ACAERN Cc1nnc([C@H](NN)[C@H]2C[C@H]2C)n1C 306588877 345465585 /nfs/dbraw/zinc/46/55/85/345465585.db2.gz WEGFIHZGDAXTNU-MHSYXAOVSA-N 0 0 195.270 0.284 10 0 ACAERN C[C@@H]1C[C@@H](NC(N)=S)CS1 306588614 345465592 /nfs/dbraw/zinc/46/55/92/345465592.db2.gz TUBCQDFGHLBHBK-RFZPGFLSSA-N 0 0 176.310 0.714 10 0 ACAERN C[C@H]1C[C@@H](NC(N)=S)CS1 306588613 345465673 /nfs/dbraw/zinc/46/56/73/345465673.db2.gz TUBCQDFGHLBHBK-CRCLSJGQSA-N 0 0 176.310 0.714 10 0 ACAERN C[C@@H]1C[C@H](NC(N)=S)CS1 306588615 345465770 /nfs/dbraw/zinc/46/57/70/345465770.db2.gz TUBCQDFGHLBHBK-UHNVWZDZSA-N 0 0 176.310 0.714 10 0 ACAERN Cc1nnc([C@H](NN)[C@@H]2C[C@@H]2C)n1C 306588878 345465819 /nfs/dbraw/zinc/46/58/19/345465819.db2.gz WEGFIHZGDAXTNU-UIISKDMLSA-N 0 0 195.270 0.284 10 0 ACAERN C[C@H]1C[C@H](NC(N)=S)CS1 306588616 345465845 /nfs/dbraw/zinc/46/58/45/345465845.db2.gz TUBCQDFGHLBHBK-WHFBIAKZSA-N 0 0 176.310 0.714 10 0 ACAERN C[C@H]1C[C@@H](C)[N@@H+]1C[C@H]1CNC(=O)O1 306589314 345466229 /nfs/dbraw/zinc/46/62/29/345466229.db2.gz OIEZYGFZXZOKEX-GJMOJQLCSA-N 0 0 184.239 0.578 10 0 ACAERN C[C@H]1C[C@@H](C)[N@@H+]1C[C@@H]1CNC(=O)O1 306589316 345466278 /nfs/dbraw/zinc/46/62/78/345466278.db2.gz OIEZYGFZXZOKEX-RNJXMRFFSA-N 0 0 184.239 0.578 10 0 ACAERN O=C(C1CCC1)N1CC1 306589308 345466522 /nfs/dbraw/zinc/46/65/22/345466522.db2.gz OHJREGNXAMWPCN-UHFFFAOYSA-N 0 0 125.171 0.629 10 0 ACAERN COc1nccnc1C1(O)CSC1 306589891 345466809 /nfs/dbraw/zinc/46/68/09/345466809.db2.gz USIORKKSUSFANJ-UHFFFAOYSA-N 0 0 198.247 0.420 10 0 ACAERN CC1(C)C[C@@]2(CO1)CC(=O)N2 306589848 345466838 /nfs/dbraw/zinc/46/68/38/345466838.db2.gz UPYGSACPAJDSLU-MRVPVSSYSA-N 0 0 155.197 0.444 10 0 ACAERN CC1(C)C[C@]2(CO1)CC(=O)N2 306589849 345466852 /nfs/dbraw/zinc/46/68/52/345466852.db2.gz UPYGSACPAJDSLU-QMMMGPOBSA-N 0 0 155.197 0.444 10 0 ACAERN Cc1nnc([C@@H]2CCCC2=O)n1C 306589441 345466886 /nfs/dbraw/zinc/46/68/86/345466886.db2.gz WXRWSTBEPTWHNL-SSDOTTSWSA-N 0 0 179.223 0.960 10 0 ACAERN Cc1nnc([C@H]2CCCC2=O)n1C 306589442 345466959 /nfs/dbraw/zinc/46/69/59/345466959.db2.gz WXRWSTBEPTWHNL-ZETCQYMHSA-N 0 0 179.223 0.960 10 0 ACAERN Cc1nnc([C@H](N)C(C)(F)F)n1C 306589758 345466975 /nfs/dbraw/zinc/46/69/75/345466975.db2.gz XFTVCSSLRLUTRN-YFKPBYRVSA-N 0 0 190.197 0.779 10 0 ACAERN Cc1nnc([C@](C)(O)C(C)C)n1C 306589529 345467009 /nfs/dbraw/zinc/46/70/09/345467009.db2.gz XEDPTHDBCNGYDC-SECBINFHSA-N 0 0 183.255 0.987 10 0 ACAERN CC[C@@H]1C[C@H]1CNC(=S)NN 306589479 345467031 /nfs/dbraw/zinc/46/70/31/345467031.db2.gz XASRWXIOOKNBHP-RITPCOANSA-N 0 0 173.285 0.370 10 0 ACAERN Cc1nnc([C@@H](N)C(C)(F)F)n1C 306589757 345467042 /nfs/dbraw/zinc/46/70/42/345467042.db2.gz XFTVCSSLRLUTRN-RXMQYKEDSA-N 0 0 190.197 0.779 10 0 ACAERN Cc1nc(CN2CCCN2)co1 306589789 345467047 /nfs/dbraw/zinc/46/70/47/345467047.db2.gz XICWGLLNRVHTFH-UHFFFAOYSA-N 0 0 167.212 0.693 10 0 ACAERN Cc1nnc([C@@](C)(O)C(C)C)n1C 306589530 345467176 /nfs/dbraw/zinc/46/71/76/345467176.db2.gz XEDPTHDBCNGYDC-VIFPVBQESA-N 0 0 183.255 0.987 10 0 ACAERN Nc1nnc(NCc2cocn2)o1 306589861 345467180 /nfs/dbraw/zinc/46/71/80/345467180.db2.gz UQKJVYMEWGRHEH-UHFFFAOYSA-N 0 0 181.155 0.252 10 0 ACAERN Cc1cnccc1CCNN 306590523 345467484 /nfs/dbraw/zinc/46/74/84/345467484.db2.gz XYWJPKFVVIHETL-UHFFFAOYSA-N 0 0 151.213 0.396 10 0 ACAERN Cc1cnn(C)c1-c1nccc(N)n1 306590510 345467488 /nfs/dbraw/zinc/46/74/88/345467488.db2.gz XYDXZEIRDVSRAE-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CN(c1ccncc1N)[S@](C)=O 306590447 345467490 /nfs/dbraw/zinc/46/74/90/345467490.db2.gz XUPVELSXUFOORE-LBPRGKRZSA-N 0 0 185.252 0.394 10 0 ACAERN CC[C@]1(C)C[C@H]1N1C(=O)CN[C@H]1C 306590075 345467497 /nfs/dbraw/zinc/46/74/97/345467497.db2.gz XNCJHYGXVRHWOB-NQMVMOMDSA-N 0 0 182.267 0.953 10 0 ACAERN N[C@H](C1=COCC1)c1nc[nH]n1 306590540 345467510 /nfs/dbraw/zinc/46/75/10/345467510.db2.gz PJQAUANDKHBAFV-ZCFIWIBFSA-N 0 0 166.184 0.109 10 0 ACAERN CN(c1ccncc1N)[S@@](C)=O 306590446 345467555 /nfs/dbraw/zinc/46/75/55/345467555.db2.gz XUPVELSXUFOORE-GFCCVEGCSA-N 0 0 185.252 0.394 10 0 ACAERN N[C@@H](C1=COCC1)c1nc[nH]n1 306590539 345467561 /nfs/dbraw/zinc/46/75/61/345467561.db2.gz PJQAUANDKHBAFV-LURJTMIESA-N 0 0 166.184 0.109 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1C(=O)CN[C@@H]1C 306590076 345467614 /nfs/dbraw/zinc/46/76/14/345467614.db2.gz XNCJHYGXVRHWOB-OYNCUSHFSA-N 0 0 182.267 0.953 10 0 ACAERN COC1CN(CC(F)F)C1 306590046 345467678 /nfs/dbraw/zinc/46/76/78/345467678.db2.gz PEQLZIQSNYDPEA-UHFFFAOYSA-N 0 0 151.156 0.582 10 0 ACAERN CC[C@]1(C)C[C@H]1N1C(=O)CN[C@@H]1C 306590077 345467696 /nfs/dbraw/zinc/46/76/96/345467696.db2.gz XNCJHYGXVRHWOB-QXFUBDJGSA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1C(=O)CN[C@H]1C 306590074 345467785 /nfs/dbraw/zinc/46/77/85/345467785.db2.gz XNCJHYGXVRHWOB-KHQFGBGNSA-N 0 0 182.267 0.953 10 0 ACAERN C/C=C/C(=O)NCCF 306590982 345468245 /nfs/dbraw/zinc/46/82/45/345468245.db2.gz PPECALCXQCFFRD-NSCUHMNNSA-N 0 0 131.150 0.648 10 0 ACAERN Nc1ncnc(CN2CCCC2)n1 306591127 345468311 /nfs/dbraw/zinc/46/83/11/345468311.db2.gz VKDDLKRPXILQFP-UHFFFAOYSA-N 0 0 179.227 0.050 10 0 ACAERN C[C@@H](N[C@@H]1CCCOC1)c1ncon1 306591358 345468866 /nfs/dbraw/zinc/46/88/66/345468866.db2.gz VMPSIJJLRSSKQW-HTQZYQBOSA-N 0 0 197.238 0.899 10 0 ACAERN C[C@@H](N[C@H]1CCCOC1)c1ncon1 306591360 345468716 /nfs/dbraw/zinc/46/87/16/345468716.db2.gz VMPSIJJLRSSKQW-SFYZADRCSA-N 0 0 197.238 0.899 10 0 ACAERN CN(C)C(=O)N1C[C@H](O)C(C)(C)C1 306591548 345468776 /nfs/dbraw/zinc/46/87/76/345468776.db2.gz QCORVJOWRPJJIS-ZETCQYMHSA-N 0 0 186.255 0.371 10 0 ACAERN C[C@H](N[C@@H]1CCCOC1)c1ncon1 306591359 345468800 /nfs/dbraw/zinc/46/88/00/345468800.db2.gz VMPSIJJLRSSKQW-JGVFFNPUSA-N 0 0 197.238 0.899 10 0 ACAERN CN(C)C(=O)N1C[C@@H](O)C(C)(C)C1 306591543 345468824 /nfs/dbraw/zinc/46/88/24/345468824.db2.gz QCORVJOWRPJJIS-SSDOTTSWSA-N 0 0 186.255 0.371 10 0 ACAERN C[C@H](N[C@H]1CCCOC1)c1ncon1 306591361 345468842 /nfs/dbraw/zinc/46/88/42/345468842.db2.gz VMPSIJJLRSSKQW-YUMQZZPRSA-N 0 0 197.238 0.899 10 0 ACAERN C[C@@]1(CNc2n[nH]c(N)n2)CCOC1 306591925 345469118 /nfs/dbraw/zinc/46/91/18/345469118.db2.gz YXQCERDCNKGZIE-QMMMGPOBSA-N 0 0 197.242 0.225 10 0 ACAERN Cc1n[nH]cc1CN1CCCO1 306591804 345469131 /nfs/dbraw/zinc/46/91/31/345469131.db2.gz QKBKOLWLKOPETM-UHFFFAOYSA-N 0 0 167.212 0.855 10 0 ACAERN C[C@H]1CC[C@@H](CN2CCCNC2=O)O1 306591824 345469146 /nfs/dbraw/zinc/46/91/46/345469146.db2.gz VVEQXNIGLUVIOQ-IUCAKERBSA-N 0 0 198.266 0.969 10 0 ACAERN C[C@]1(CNc2n[nH]c(N)n2)CCOC1 306591924 345469162 /nfs/dbraw/zinc/46/91/62/345469162.db2.gz YXQCERDCNKGZIE-MRVPVSSYSA-N 0 0 197.242 0.225 10 0 ACAERN C[C@@H]1CC[C@H](CN2CCCNC2=O)O1 306591825 345469166 /nfs/dbraw/zinc/46/91/66/345469166.db2.gz VVEQXNIGLUVIOQ-RKDXNWHRSA-N 0 0 198.266 0.969 10 0 ACAERN NS(=O)(=O)N1C[C@H]2CCCC[C@@H]21 306592011 345469231 /nfs/dbraw/zinc/46/92/31/345469231.db2.gz QKYDHYGLEWDDKL-RQJHMYQMSA-N 0 0 190.268 0.064 10 0 ACAERN C[C@H]1CC[C@H](CN2CCCNC2=O)O1 306591823 345469258 /nfs/dbraw/zinc/46/92/58/345469258.db2.gz VVEQXNIGLUVIOQ-DTWKUNHWSA-N 0 0 198.266 0.969 10 0 ACAERN C[C@@H]1CC[C@@H](CN2CCCNC2=O)O1 306591822 345469369 /nfs/dbraw/zinc/46/93/69/345469369.db2.gz VVEQXNIGLUVIOQ-BDAKNGLRSA-N 0 0 198.266 0.969 10 0 ACAERN CNC(=O)N1C[C@H](O)CC[C@H]1C 306591783 345469401 /nfs/dbraw/zinc/46/94/01/345469401.db2.gz QIWTYHKCDARJTR-RNFRBKRXSA-N 0 0 172.228 0.171 10 0 ACAERN OC1(CN2CCCN2)CCCC1 306592210 345469423 /nfs/dbraw/zinc/46/94/23/345469423.db2.gz ZFERDOZDWKKGBM-UHFFFAOYSA-N 0 0 170.256 0.502 10 0 ACAERN NS(=O)(=O)N1C[C@@H]2CCCC[C@H]21 306592010 345469466 /nfs/dbraw/zinc/46/94/66/345469466.db2.gz QKYDHYGLEWDDKL-NKWVEPMBSA-N 0 0 190.268 0.064 10 0 ACAERN Cc1nonc1CN1CCCN1 306592252 345469598 /nfs/dbraw/zinc/46/95/98/345469598.db2.gz ZJHQBYFHLPVNTR-UHFFFAOYSA-N 0 0 168.200 0.088 10 0 ACAERN O=C(Nc1cnncn1)C1CCC1 306592402 345469702 /nfs/dbraw/zinc/46/97/02/345469702.db2.gz RDHBZFJBZLECCB-UHFFFAOYSA-N 0 0 178.195 0.610 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CCCC1(F)F 306592425 345469807 /nfs/dbraw/zinc/46/98/07/345469807.db2.gz WGTNDYTXBLPSDS-RXMQYKEDSA-N 0 0 179.166 0.848 10 0 ACAERN CONCC1=CCCOC1 306592998 345470312 /nfs/dbraw/zinc/47/03/12/345470312.db2.gz IPQMOKWSZMVBII-UHFFFAOYSA-N 0 0 143.186 0.484 10 0 ACAERN NC(=O)N1CC[C@H](C(F)(F)F)C1 306592791 345469865 /nfs/dbraw/zinc/46/98/65/345469865.db2.gz DFTHVCXYSDLWSO-BYPYZUCNSA-N 0 0 182.145 0.949 10 0 ACAERN CCNNC(=S)NC(C)(C)C 306592429 345469871 /nfs/dbraw/zinc/46/98/71/345469871.db2.gz RGKLKCKTEZMZSG-UHFFFAOYSA-N 0 0 175.301 0.774 10 0 ACAERN C[C@@H](NC(=O)[C@H]1CCOC1)C1CC1 306592433 345469874 /nfs/dbraw/zinc/46/98/74/345469874.db2.gz RGLDPPQVXRKZMR-APPZFPTMSA-N 0 0 183.251 0.938 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CCCC1(F)F 306592426 345469943 /nfs/dbraw/zinc/46/99/43/345469943.db2.gz WGTNDYTXBLPSDS-YFKPBYRVSA-N 0 0 179.166 0.848 10 0 ACAERN Cc1nnc(-c2cnc(N)nc2)n1C 306592550 345469947 /nfs/dbraw/zinc/46/99/47/345469947.db2.gz ZQEDSXJYQCCYOA-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN C[C@@H]1OCC[C@H]1n1cnc(N)n1 306593169 345470158 /nfs/dbraw/zinc/47/01/58/345470158.db2.gz ABEOBNUBKFASNI-NTSWFWBYSA-N 0 0 168.200 0.210 10 0 ACAERN C[C@H]1OCC[C@@H]1n1cnc(N)n1 306593171 345470160 /nfs/dbraw/zinc/47/01/60/345470160.db2.gz ABEOBNUBKFASNI-RITPCOANSA-N 0 0 168.200 0.210 10 0 ACAERN C[C@@H]1OCC[C@@H]1n1cnc(N)n1 306593172 345470176 /nfs/dbraw/zinc/47/01/76/345470176.db2.gz ABEOBNUBKFASNI-WDSKDSINSA-N 0 0 168.200 0.210 10 0 ACAERN Cn1cc([C@@H](NN)C(C)(C)C)nn1 306592968 345470185 /nfs/dbraw/zinc/47/01/85/345470185.db2.gz DKEBFKLSXYLZHZ-SSDOTTSWSA-N 0 0 183.259 0.366 10 0 ACAERN Cn1cc([C@H](NN)C(C)(C)C)nn1 306592972 345470217 /nfs/dbraw/zinc/47/02/17/345470217.db2.gz DKEBFKLSXYLZHZ-ZETCQYMHSA-N 0 0 183.259 0.366 10 0 ACAERN C[C@@H](NC(=O)[C@@H]1CCOC1)C1CC1 306592928 345470276 /nfs/dbraw/zinc/47/02/76/345470276.db2.gz RGLDPPQVXRKZMR-VXNVDRBHSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1c[nH]c(=S)n1C1CN(C)C1 306592830 345470289 /nfs/dbraw/zinc/47/02/89/345470289.db2.gz IKSWJQZFFWNCOO-UHFFFAOYSA-N 0 0 183.280 0.967 10 0 ACAERN C[C@H]1OCC[C@H]1n1cnc(N)n1 306593170 345470474 /nfs/dbraw/zinc/47/04/74/345470474.db2.gz ABEOBNUBKFASNI-PHDIDXHHSA-N 0 0 168.200 0.210 10 0 ACAERN Cc1noc(NCc2c[nH]c(=O)[nH]2)n1 306593132 345470501 /nfs/dbraw/zinc/47/05/01/345470501.db2.gz IWEJDMMLWUPCII-UHFFFAOYSA-N 0 0 195.182 0.007 10 0 ACAERN NC(=O)N1CC[C@@H](C(F)(F)F)C1 306592803 345470531 /nfs/dbraw/zinc/47/05/31/345470531.db2.gz DFTHVCXYSDLWSO-SCSAIBSYSA-N 0 0 182.145 0.949 10 0 ACAERN C[C@H]1CCN(C(N)=O)C[C@@H]1F 306593738 345470816 /nfs/dbraw/zinc/47/08/16/345470816.db2.gz IXHRBUQIJAKZAC-WDSKDSINSA-N 0 0 160.192 0.745 10 0 ACAERN CONC(=O)N1CCC(C)(O)CC1 306593464 345470830 /nfs/dbraw/zinc/47/08/30/345470830.db2.gz DCWZHBYRNPKQLJ-UHFFFAOYSA-N 0 0 188.227 0.104 10 0 ACAERN C[C@@H]1CCN(C(N)=O)C[C@@H]1F 306593728 345470851 /nfs/dbraw/zinc/47/08/51/345470851.db2.gz IXHRBUQIJAKZAC-RITPCOANSA-N 0 0 160.192 0.745 10 0 ACAERN CCc1ocnc1C(=O)NOC 306593712 345470858 /nfs/dbraw/zinc/47/08/58/345470858.db2.gz FBTFCDCZMQQQIM-UHFFFAOYSA-N 0 0 170.168 0.528 10 0 ACAERN C[C@H]1CCN(C(N)=O)C[C@H]1F 306593706 345470882 /nfs/dbraw/zinc/47/08/82/345470882.db2.gz IXHRBUQIJAKZAC-NTSWFWBYSA-N 0 0 160.192 0.745 10 0 ACAERN C[C@@H]1CCN(C(N)=O)C[C@H]1F 306593716 345470917 /nfs/dbraw/zinc/47/09/17/345470917.db2.gz IXHRBUQIJAKZAC-PHDIDXHHSA-N 0 0 160.192 0.745 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NC1CC(O)C1 306593668 345470967 /nfs/dbraw/zinc/47/09/67/345470967.db2.gz DIIMGKQICOBAKN-MDVIFZSFSA-N 0 0 183.251 0.672 10 0 ACAERN CCC1(Nc2ncnc(N)n2)CC1 306594131 345471188 /nfs/dbraw/zinc/47/11/88/345471188.db2.gz JDUMECVSYKOPDO-UHFFFAOYSA-N 0 0 179.227 0.808 10 0 ACAERN C[C@@]1(C2CCC2)COC(N)=N1 306594261 345471240 /nfs/dbraw/zinc/47/12/40/345471240.db2.gz FFNDEJAGWHJMJO-QMMMGPOBSA-N 0 0 154.213 0.890 10 0 ACAERN C[N@@H+]1CC[C@H](Oc2cncc(N)c2)C1 306594060 345471413 /nfs/dbraw/zinc/47/14/13/345471413.db2.gz DKTLSPNYUCVAKA-VIFPVBQESA-N 0 0 193.250 0.747 10 0 ACAERN C[C@]1(C2CCC2)COC(N)=N1 306594260 345471442 /nfs/dbraw/zinc/47/14/42/345471442.db2.gz FFNDEJAGWHJMJO-MRVPVSSYSA-N 0 0 154.213 0.890 10 0 ACAERN C[N@@H+]1CC[C@@H](Oc2cncc(N)c2)C1 306594043 345471479 /nfs/dbraw/zinc/47/14/79/345471479.db2.gz DKTLSPNYUCVAKA-SECBINFHSA-N 0 0 193.250 0.747 10 0 ACAERN CC[C@@H](C)[N@@H+]1CCOC[C@@]1(C)CO 306594840 345471585 /nfs/dbraw/zinc/47/15/85/345471585.db2.gz DSOPRJVWZLCDRY-NXEZZACHSA-N 0 0 187.283 0.868 10 0 ACAERN C[C@@H](N[C@@H]1CCC[C@H]1O)c1ncon1 306595332 345471664 /nfs/dbraw/zinc/47/16/64/345471664.db2.gz XZRBXOWNUIHQHT-BWZBUEFSSA-N 0 0 197.238 0.634 10 0 ACAERN CC[C@H](C)[N@@H+]1CCOC[C@@]1(C)CO 306594845 345471674 /nfs/dbraw/zinc/47/16/74/345471674.db2.gz DSOPRJVWZLCDRY-VHSXEESVSA-N 0 0 187.283 0.868 10 0 ACAERN CCn1cc(C2(O)CSC2)cn1 306595014 345471725 /nfs/dbraw/zinc/47/17/25/345471725.db2.gz XQHGNBQHLUKZGI-UHFFFAOYSA-N 0 0 184.264 0.837 10 0 ACAERN CC[C@@H](C)[N@@H+]1CCOC[C@]1(C)CO 306594846 345471729 /nfs/dbraw/zinc/47/17/29/345471729.db2.gz DSOPRJVWZLCDRY-ZJUUUORDSA-N 0 0 187.283 0.868 10 0 ACAERN Cn1ccnc1[C@H](NN)C1=COCC1 306594809 345471815 /nfs/dbraw/zinc/47/18/15/345471815.db2.gz DRRDMVJBZXFHRB-MRVPVSSYSA-N 0 0 194.238 0.229 10 0 ACAERN CC[C@H](C)[N@@H+]1CCOC[C@]1(C)CO 306594843 345471840 /nfs/dbraw/zinc/47/18/40/345471840.db2.gz DSOPRJVWZLCDRY-UWVGGRQHSA-N 0 0 187.283 0.868 10 0 ACAERN Cn1ccnc1[C@@H](NN)C1=COCC1 306594813 345471932 /nfs/dbraw/zinc/47/19/32/345471932.db2.gz DRRDMVJBZXFHRB-QMMMGPOBSA-N 0 0 194.238 0.229 10 0 ACAERN CNC(=O)[C@@H]1CCCc2nc[nH]c21 306595170 345471981 /nfs/dbraw/zinc/47/19/81/345471981.db2.gz TVYPGRVFASOSGJ-ZCFIWIBFSA-N 0 0 179.223 0.576 10 0 ACAERN CNC(=O)[C@H]1CCCc2nc[nH]c21 306595169 345472009 /nfs/dbraw/zinc/47/20/09/345472009.db2.gz TVYPGRVFASOSGJ-LURJTMIESA-N 0 0 179.223 0.576 10 0 ACAERN CCn1cnc(C2(O)CSC2)c1 306595783 345472115 /nfs/dbraw/zinc/47/21/15/345472115.db2.gz YFSGYDFPNVPMGC-UHFFFAOYSA-N 0 0 184.264 0.837 10 0 ACAERN C[C@H](N[C@@H]1CCC[C@H]1O)c1ncon1 306595528 345472350 /nfs/dbraw/zinc/47/23/50/345472350.db2.gz XZRBXOWNUIHQHT-XLPZGREQSA-N 0 0 197.238 0.634 10 0 ACAERN CCN(C)c1ccc(C(N)=S)nn1 306595976 345472482 /nfs/dbraw/zinc/47/24/82/345472482.db2.gz YHCAQGKCFBDTNZ-UHFFFAOYSA-N 0 0 196.279 0.567 10 0 ACAERN Cn1c(Cl)cnc1CNC=O 306603374 345479129 /nfs/dbraw/zinc/47/91/29/345479129.db2.gz MLIKFVIUNPQTCB-UHFFFAOYSA-N 0 0 173.603 0.320 10 0 ACAERN Cc1nonc1C(=O)N1CC(C)C1 306596718 345472702 /nfs/dbraw/zinc/47/27/02/345472702.db2.gz VQYIRPMHPYLWCT-UHFFFAOYSA-N 0 0 181.195 0.470 10 0 ACAERN CCSc1nc(=O)[nH]n1C 306596382 345472725 /nfs/dbraw/zinc/47/27/25/345472725.db2.gz VDYKEHWOJKNZNH-UHFFFAOYSA-N 0 0 159.214 0.220 10 0 ACAERN Cn1[nH]c(=O)nc1SC1CCC1 306596689 345472760 /nfs/dbraw/zinc/47/27/60/345472760.db2.gz VPBSEELGQNGWHN-UHFFFAOYSA-N 0 0 185.252 0.753 10 0 ACAERN CNC(=O)Nc1cnc(OC)cn1 306596471 345472765 /nfs/dbraw/zinc/47/27/65/345472765.db2.gz YULOMCVMGMASCN-UHFFFAOYSA-N 0 0 182.183 0.237 10 0 ACAERN CCC1(NC(=O)[C@@H]2CNC(=O)C2)CC1 306596569 345472769 /nfs/dbraw/zinc/47/27/69/345472769.db2.gz MSMLKDPOEBFXBU-ZETCQYMHSA-N 0 0 196.250 0.181 10 0 ACAERN CC[C@H](OC)[C@H]1COC(=O)N1 306596532 345472789 /nfs/dbraw/zinc/47/27/89/345472789.db2.gz YXDVORXNYLZSDU-RITPCOANSA-N 0 0 159.185 0.520 10 0 ACAERN CC(C)C(C)(C)NS(N)(=O)=O 306596559 345472829 /nfs/dbraw/zinc/47/28/29/345472829.db2.gz MQSKGCZYEMQNJO-UHFFFAOYSA-N 0 0 180.273 0.214 10 0 ACAERN CC[C@@H](OC)[C@@H]1COC(=O)N1 306596530 345472832 /nfs/dbraw/zinc/47/28/32/345472832.db2.gz YXDVORXNYLZSDU-NTSWFWBYSA-N 0 0 159.185 0.520 10 0 ACAERN CCCC1(N2C(=O)CNC2=O)CC1 306596268 345472938 /nfs/dbraw/zinc/47/29/38/345472938.db2.gz MFJJVULOCGYTBH-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN O=C(NC1CC1)NN1CCCC1 306596478 345472967 /nfs/dbraw/zinc/47/29/67/345472967.db2.gz YUZAFYBYAQJFQE-UHFFFAOYSA-N 0 0 169.228 0.459 10 0 ACAERN Nc1n[nH]c(CCC2CC2)n1 306596753 345472970 /nfs/dbraw/zinc/47/29/70/345472970.db2.gz YYEDQGAYHOLFDX-UHFFFAOYSA-N 0 0 152.201 0.730 10 0 ACAERN C=CC(=O)NCc1cocn1 306596447 345472975 /nfs/dbraw/zinc/47/29/75/345472975.db2.gz YSYSBCZECQGRMV-UHFFFAOYSA-N 0 0 152.153 0.477 10 0 ACAERN CCC1(NC(=O)[C@H]2CNC(=O)C2)CC1 306596568 345472982 /nfs/dbraw/zinc/47/29/82/345472982.db2.gz MSMLKDPOEBFXBU-SSDOTTSWSA-N 0 0 196.250 0.181 10 0 ACAERN CC[C@@H](OC)[C@H]1COC(=O)N1 306596531 345472985 /nfs/dbraw/zinc/47/29/85/345472985.db2.gz YXDVORXNYLZSDU-PHDIDXHHSA-N 0 0 159.185 0.520 10 0 ACAERN CC[C@H](OC)[C@@H]1COC(=O)N1 306596533 345472992 /nfs/dbraw/zinc/47/29/92/345472992.db2.gz YXDVORXNYLZSDU-WDSKDSINSA-N 0 0 159.185 0.520 10 0 ACAERN Cc1cccnc1CN1C[C@@H](O)CO1 306596338 345473064 /nfs/dbraw/zinc/47/30/64/345473064.db2.gz VAVVEDGEWQEFOX-SECBINFHSA-N 0 0 194.234 0.498 10 0 ACAERN CNc1cnc(CN2CCC2)cn1 306597136 345473246 /nfs/dbraw/zinc/47/32/46/345473246.db2.gz WFYGDUFZFQHODD-UHFFFAOYSA-N 0 0 178.239 0.724 10 0 ACAERN C[C@H](O)C(=O)c1cc(F)ncc1F 306597093 345473289 /nfs/dbraw/zinc/47/32/89/345473289.db2.gz VYVHUSVIFHHWEC-BYPYZUCNSA-N 0 0 187.145 0.923 10 0 ACAERN CCCS(=O)(=O)N(O)CC 306597033 345473347 /nfs/dbraw/zinc/47/33/47/345473347.db2.gz ZGROCBGQBQXBGJ-UHFFFAOYSA-N 0 0 167.230 0.437 10 0 ACAERN 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/nfs/dbraw/zinc/47/40/43/345474043.db2.gz WGNGHTDSKVTAKD-ZETCQYMHSA-N 0 0 183.236 0.170 10 0 ACAERN C[C@H]1CSC[C@@H]1Nc1n[nH]c(N)n1 306597633 345474061 /nfs/dbraw/zinc/47/40/61/345474061.db2.gz ZUHKDRRSECDHPM-WHFBIAKZSA-N 0 0 199.283 0.550 10 0 ACAERN CNC(=O)N1CC[C@H](O)C[C@H]1C 306597464 345474091 /nfs/dbraw/zinc/47/40/91/345474091.db2.gz WJTOLDOBEFSZNP-RQJHMYQMSA-N 0 0 172.228 0.171 10 0 ACAERN C[S@](=O)CC[C@@H]1CCC[C@@H]1O 306597555 345474105 /nfs/dbraw/zinc/47/41/05/345474105.db2.gz ZPSZFWIONKDSAK-LAEOZQHASA-N 0 0 176.281 0.916 10 0 ACAERN Cn1ncnc1[C@H](N)C(C)(F)F 306598018 345474373 /nfs/dbraw/zinc/47/43/73/345474373.db2.gz XAACGWUPYRLLIO-BYPYZUCNSA-N 0 0 176.170 0.470 10 0 ACAERN Cn1nccc1NCC(F)(F)CN 306598478 345474443 /nfs/dbraw/zinc/47/44/43/345474443.db2.gz GDCXNGZMCPRVQE-UHFFFAOYSA-N 0 0 190.197 0.426 10 0 ACAERN CCONC(=S)NC1CCC1 306615648 345489366 /nfs/dbraw/zinc/48/93/66/345489366.db2.gz BOWFXBIPWUMQSA-UHFFFAOYSA-N 0 0 174.269 0.955 10 0 ACAERN OCc1cncnc1N1CCC1 306597992 345474601 /nfs/dbraw/zinc/47/46/01/345474601.db2.gz FTBMGAXRMIYBLS-UHFFFAOYSA-N 0 0 165.196 0.179 10 0 ACAERN Cn1ncnc1[C@@H](N)C(C)(F)F 306598019 345474628 /nfs/dbraw/zinc/47/46/28/345474628.db2.gz XAACGWUPYRLLIO-SCSAIBSYSA-N 0 0 176.170 0.470 10 0 ACAERN CS(=O)(=O)Oc1cccnc1F 306598007 345474649 /nfs/dbraw/zinc/47/46/49/345474649.db2.gz FTXGDXHEQMPCAR-UHFFFAOYSA-N 0 0 191.183 0.559 10 0 ACAERN O=C(c1ccsn1)[C@H]1COCCO1 306598367 345474656 /nfs/dbraw/zinc/47/46/56/345474656.db2.gz GBBGUYCMGWEOST-SSDOTTSWSA-N 0 0 199.231 0.741 10 0 ACAERN O=C(c1ccsn1)[C@@H]1COCCO1 306598370 345474782 /nfs/dbraw/zinc/47/47/82/345474782.db2.gz GBBGUYCMGWEOST-ZETCQYMHSA-N 0 0 199.231 0.741 10 0 ACAERN CCC1(N2CCNC2=O)CC1 306598645 345475012 /nfs/dbraw/zinc/47/50/12/345475012.db2.gz QEJYMLJBXNBZAV-UHFFFAOYSA-N 0 0 154.213 0.954 10 0 ACAERN COC(=O)NCc1ncccc1O 306598856 345475108 /nfs/dbraw/zinc/47/51/08/345475108.db2.gz GOKKWYNWEPEODR-UHFFFAOYSA-N 0 0 182.179 0.643 10 0 ACAERN O=c1[nH]cc(CNc2ccncn2)[nH]1 306598611 345475137 /nfs/dbraw/zinc/47/51/37/345475137.db2.gz PZEBBXNILCKXFI-UHFFFAOYSA-N 0 0 191.194 0.105 10 0 ACAERN COc1cc(C)cc(NC(N)=O)n1 306598862 345475185 /nfs/dbraw/zinc/47/51/85/345475185.db2.gz GOWIROJQOQHOFJ-UHFFFAOYSA-N 0 0 181.195 0.889 10 0 ACAERN NN=c1nccc(Cn2ccnc2)[nH]1 306598990 345475292 /nfs/dbraw/zinc/47/52/92/345475292.db2.gz QTIAWSWPVAFQIH-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN c1nc(NCc2cc[nH]n2)c[nH]1 306598996 345475317 /nfs/dbraw/zinc/47/53/17/345475317.db2.gz QTLBEEPZPKGLFS-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN Cn1cnc([C@@H]2NCCS2)c1 306599263 345475617 /nfs/dbraw/zinc/47/56/17/345475617.db2.gz RAGJVSONSRTEAA-SSDOTTSWSA-N 0 0 169.253 0.755 10 0 ACAERN Cn1ncnc1C(=O)c1cncs1 306599116 345475702 /nfs/dbraw/zinc/47/57/02/345475702.db2.gz HFEHPBUPIUAXSO-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cn1cnc([C@H]2NCCS2)c1 306599265 345475864 /nfs/dbraw/zinc/47/58/64/345475864.db2.gz RAGJVSONSRTEAA-ZETCQYMHSA-N 0 0 169.253 0.755 10 0 ACAERN 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138.170 0.436 10 0 ACAERN OC[C@H]1C[C@H]1n1ccnc1 306600765 345476838 /nfs/dbraw/zinc/47/68/38/345476838.db2.gz UHNPUXDKOPTOHW-RNFRBKRXSA-N 0 0 138.170 0.436 10 0 ACAERN OC[C@@H]1C[C@H]1n1ccnc1 306600764 345476857 /nfs/dbraw/zinc/47/68/57/345476857.db2.gz UHNPUXDKOPTOHW-NKWVEPMBSA-N 0 0 138.170 0.436 10 0 ACAERN CC(F)(F)CCNC(=S)NN 306600760 345476918 /nfs/dbraw/zinc/47/69/18/345476918.db2.gz UHLZUCIGCXQROC-UHFFFAOYSA-N 0 0 183.227 0.370 10 0 ACAERN OC[C@@H]1C[C@@H]1n1ccnc1 306600762 345477045 /nfs/dbraw/zinc/47/70/45/345477045.db2.gz UHNPUXDKOPTOHW-BQBZGAKWSA-N 0 0 138.170 0.436 10 0 ACAERN C[C@]1(CO)CCN(C(=O)NC2CC2)C1 306600690 345477059 /nfs/dbraw/zinc/47/70/59/345477059.db2.gz UCCCWATYIWPSKY-JTQLQIEISA-N 0 0 198.266 0.563 10 0 ACAERN CO[N-]C(=O)C[N@@H+]1CC[C@H](C)[C@@H]1C 306601135 345477262 /nfs/dbraw/zinc/47/72/62/345477262.db2.gz JXIZGPAXNHJQID-YUMQZZPRSA-N 0 0 186.255 0.394 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H](OC(F)F)C1 306601502 345477286 /nfs/dbraw/zinc/47/72/86/345477286.db2.gz BBJDPTFANPASJA-RFZPGFLSSA-N 0 0 195.165 0.288 10 0 ACAERN CN(O)C(=O)NC1CCCC1 306601183 345477319 /nfs/dbraw/zinc/47/73/19/345477319.db2.gz CBCNAUJRIADSHX-UHFFFAOYSA-N 0 0 158.201 0.960 10 0 ACAERN CO[N-]C(=O)C[N@@H+]1CC[C@H](C)[C@H]1C 306601133 345477328 /nfs/dbraw/zinc/47/73/28/345477328.db2.gz JXIZGPAXNHJQID-JGVFFNPUSA-N 0 0 186.255 0.394 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](OC(F)F)C1 306601495 345477336 /nfs/dbraw/zinc/47/73/36/345477336.db2.gz BBJDPTFANPASJA-CRCLSJGQSA-N 0 0 195.165 0.288 10 0 ACAERN CC(C)N1C(=O)CC2(CC2)NC1=O 306601768 345477352 /nfs/dbraw/zinc/47/73/52/345477352.db2.gz CLWDPZYZTRAILF-UHFFFAOYSA-N 0 0 182.223 0.869 10 0 ACAERN CO[N-]C(=O)C[N@@H+]1CC[C@@H](C)[C@H]1C 306601132 345477398 /nfs/dbraw/zinc/47/73/98/345477398.db2.gz JXIZGPAXNHJQID-HTQZYQBOSA-N 0 0 186.255 0.394 10 0 ACAERN CO[N-]C(=O)C[N@@H+]1CC[C@@H](C)[C@@H]1C 306601134 345477434 /nfs/dbraw/zinc/47/74/34/345477434.db2.gz JXIZGPAXNHJQID-SFYZADRCSA-N 0 0 186.255 0.394 10 0 ACAERN O=C1COC[C@H](CCC2CC2)N1 306601393 345477503 /nfs/dbraw/zinc/47/75/03/345477503.db2.gz UPKPZWRATSPQIC-QMMMGPOBSA-N 0 0 169.224 0.692 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](OC(F)F)C1 306601509 345477536 /nfs/dbraw/zinc/47/75/36/345477536.db2.gz BBJDPTFANPASJA-UHNVWZDZSA-N 0 0 195.165 0.288 10 0 ACAERN CN(C)NCc1c(Cl)cnn1C 306601277 345477592 /nfs/dbraw/zinc/47/75/92/345477592.db2.gz UJVRYBSPORQBMC-UHFFFAOYSA-N 0 0 188.662 0.640 10 0 ACAERN O=C1COC[C@@H](CCC2CC2)N1 306601390 345477617 /nfs/dbraw/zinc/47/76/17/345477617.db2.gz UPKPZWRATSPQIC-MRVPVSSYSA-N 0 0 169.224 0.692 10 0 ACAERN Nc1cc(F)cnc1NCCO 306601658 345477633 /nfs/dbraw/zinc/47/76/33/345477633.db2.gz CJEHNVIZCNMCFB-UHFFFAOYSA-N 0 0 171.175 0.207 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](OC(F)F)C1 306601516 345477641 /nfs/dbraw/zinc/47/76/41/345477641.db2.gz BBJDPTFANPASJA-WHFBIAKZSA-N 0 0 195.165 0.288 10 0 ACAERN Cn1ncnc1[C@H](N)c1cccnc1 306602239 345477965 /nfs/dbraw/zinc/47/79/65/345477965.db2.gz VOKSZSVTBSDJKN-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN C[C@@H](CO)Nc1ccc(C(N)=O)cc1 306602277 345477925 /nfs/dbraw/zinc/47/79/25/345477925.db2.gz VTBKCEBBROVMSK-ZETCQYMHSA-N 0 0 194.234 0.578 10 0 ACAERN C[C@@H]1C[C@H](O)CN(c2cccnn2)C1 306602083 345477936 /nfs/dbraw/zinc/47/79/36/345477936.db2.gz BHZLWGSSPDRUOW-BDAKNGLRSA-N 0 0 193.250 0.684 10 0 ACAERN C[S@@](=O)CCc1cnc(N)s1 306632455 345502239 /nfs/dbraw/zinc/50/22/39/345502239.db2.gz BSHADPADEXVBQI-LLVKDONJSA-N 0 0 190.293 0.646 10 0 ACAERN Cc1nc(Cc2ncc[nH]2)no1 306601947 345478073 /nfs/dbraw/zinc/47/80/73/345478073.db2.gz UZYNXNXUFPKGSZ-UHFFFAOYSA-N 0 0 164.168 0.692 10 0 ACAERN Cn1ncnc1[C@@H](N)c1cccnc1 306602240 345478081 /nfs/dbraw/zinc/47/80/81/345478081.db2.gz VOKSZSVTBSDJKN-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN C[C@H](CO)Nc1ccc(C(N)=O)cc1 306602276 345478139 /nfs/dbraw/zinc/47/81/39/345478139.db2.gz VTBKCEBBROVMSK-SSDOTTSWSA-N 0 0 194.234 0.578 10 0 ACAERN CC(C)(O)CNc1ccc(CO)nn1 306602225 345478224 /nfs/dbraw/zinc/47/82/24/345478224.db2.gz VLYYDLRVDXPSPN-UHFFFAOYSA-N 0 0 197.238 0.152 10 0 ACAERN CCn1ccnc1N1CCC(=O)C1 306602140 345478250 /nfs/dbraw/zinc/47/82/50/345478250.db2.gz CPSXIDLZINTKBP-UHFFFAOYSA-N 0 0 179.223 0.682 10 0 ACAERN CCc1ccc([C@H]2NCC(=O)N2)cn1 306602753 345478373 /nfs/dbraw/zinc/47/83/73/345478373.db2.gz WISGESPXRLJFPZ-JTQLQIEISA-N 0 0 191.234 0.362 10 0 ACAERN Cn1ccc(Cn2nccc2N)n1 306603042 345478392 /nfs/dbraw/zinc/47/83/92/345478392.db2.gz LZBJJLPFXNCEPL-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN CC(=O)N[C@@H]1COC(C)(C)C1 306602992 345478452 /nfs/dbraw/zinc/47/84/52/345478452.db2.gz DEVPRIDZLFQCKM-ZETCQYMHSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)SCCNC=O 306602743 345478499 /nfs/dbraw/zinc/47/84/99/345478499.db2.gz WGZFZRNZNGEMAP-UHFFFAOYSA-N 0 0 147.243 0.874 10 0 ACAERN Cc1nsc([C@]2(N)CCOC2)n1 306602625 345478653 /nfs/dbraw/zinc/47/86/53/345478653.db2.gz LUVGETRZAKJMNW-ZETCQYMHSA-N 0 0 185.252 0.421 10 0 ACAERN CC(=O)N[C@H]1COC(C)(C)C1 306602991 345478751 /nfs/dbraw/zinc/47/87/51/345478751.db2.gz DEVPRIDZLFQCKM-SSDOTTSWSA-N 0 0 157.213 0.690 10 0 ACAERN Cc1nsc([C@@]2(N)CCOC2)n1 306602624 345478780 /nfs/dbraw/zinc/47/87/80/345478780.db2.gz LUVGETRZAKJMNW-SSDOTTSWSA-N 0 0 185.252 0.421 10 0 ACAERN CCc1ccc([C@@H]2NCC(=O)N2)cn1 306602754 345478801 /nfs/dbraw/zinc/47/88/01/345478801.db2.gz WISGESPXRLJFPZ-SNVBAGLBSA-N 0 0 191.234 0.362 10 0 ACAERN CNC(=O)N1CC[C@@H](CO)[C@@H]1C 306603392 345478964 /nfs/dbraw/zinc/47/89/64/345478964.db2.gz MMMVCZQOJPLLBV-BQBZGAKWSA-N 0 0 172.228 0.029 10 0 ACAERN Nc1cc(F)cnc1-n1cccn1 306603266 345478972 /nfs/dbraw/zinc/47/89/72/345478972.db2.gz DHPXIQUWHCXGCZ-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN CCN1CC(Nc2ccncn2)C1 306603166 345479045 /nfs/dbraw/zinc/47/90/45/345479045.db2.gz WZIGOQACCZKQGG-UHFFFAOYSA-N 0 0 178.239 0.593 10 0 ACAERN CNC(=O)N1CC[C@H](CO)[C@@H]1C 306603393 345479078 /nfs/dbraw/zinc/47/90/78/345479078.db2.gz MMMVCZQOJPLLBV-NKWVEPMBSA-N 0 0 172.228 0.029 10 0 ACAERN CNC(=O)N1CC[C@@H](CO)[C@H]1C 306603396 345479102 /nfs/dbraw/zinc/47/91/02/345479102.db2.gz MMMVCZQOJPLLBV-RQJHMYQMSA-N 0 0 172.228 0.029 10 0 ACAERN CCCC1(NC(N)=O)CC1 306603487 345479105 /nfs/dbraw/zinc/47/91/05/345479105.db2.gz XLHXCRNREFRTSM-UHFFFAOYSA-N 0 0 142.202 0.987 10 0 ACAERN Cn1cc(-c2ccc(N)cn2)nn1 306603399 345479138 /nfs/dbraw/zinc/47/91/38/345479138.db2.gz MNBQHYCURXADNE-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CNC(=O)N1CC[C@H](CO)[C@H]1C 306603394 345479257 /nfs/dbraw/zinc/47/92/57/345479257.db2.gz MMMVCZQOJPLLBV-RNFRBKRXSA-N 0 0 172.228 0.029 10 0 ACAERN O=C1CCN(C(=O)c2cncs2)C1 306604319 345479563 /nfs/dbraw/zinc/47/95/63/345479563.db2.gz DYDDRWNIMVJDCT-UHFFFAOYSA-N 0 0 196.231 0.558 10 0 ACAERN COC(=O)[C@H](N)[C@@]1(C)CCCS1 306604191 345479724 /nfs/dbraw/zinc/47/97/24/345479724.db2.gz NPUUEXSQDLADBT-POYBYMJQSA-N 0 0 189.280 0.772 10 0 ACAERN COC(=O)[C@@H](N)[C@]1(C)CCCS1 306604192 345479734 /nfs/dbraw/zinc/47/97/34/345479734.db2.gz NPUUEXSQDLADBT-SVRRBLITSA-N 0 0 189.280 0.772 10 0 ACAERN COC(=O)[C@@H](N)[C@@]1(C)CCCS1 306604190 345479749 /nfs/dbraw/zinc/47/97/49/345479749.db2.gz NPUUEXSQDLADBT-HTRCEHHLSA-N 0 0 189.280 0.772 10 0 ACAERN c1nc(CNC2CSC2)no1 306604421 345480065 /nfs/dbraw/zinc/48/00/65/345480065.db2.gz FCGBVOKHNALWNE-UHFFFAOYSA-N 0 0 171.225 0.275 10 0 ACAERN C[C@@H]1CC(=N)NN=C1c1ccn(C)n1 306604425 345480094 /nfs/dbraw/zinc/48/00/94/345480094.db2.gz NZRBPCINSLCAPP-ZCFIWIBFSA-N 0 0 191.238 0.521 10 0 ACAERN C[C@H]1CC(=N)NN=C1c1ccn(C)n1 306604424 345480155 /nfs/dbraw/zinc/48/01/55/345480155.db2.gz NZRBPCINSLCAPP-LURJTMIESA-N 0 0 191.238 0.521 10 0 ACAERN c1cc(NCc2csnn2)ncn1 306604711 345480214 /nfs/dbraw/zinc/48/02/14/345480214.db2.gz FEGPFYOLDYJXCV-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CCN1CC(Nc2nccc(C)n2)C1 306604495 345480403 /nfs/dbraw/zinc/48/04/03/345480403.db2.gz YXBRZBLPFJQSCO-UHFFFAOYSA-N 0 0 192.266 0.901 10 0 ACAERN CC(C)(C1CCC1)n1nnnc1N 306605542 345480512 /nfs/dbraw/zinc/48/05/12/345480512.db2.gz GCLUXXLYKOWHPN-UHFFFAOYSA-N 0 0 181.243 0.791 10 0 ACAERN c1cc(NCc2cn[nH]n2)ncn1 306605329 345480572 /nfs/dbraw/zinc/48/05/72/345480572.db2.gz FWRMRPRFNJQYGY-UHFFFAOYSA-N 0 0 176.183 0.207 10 0 ACAERN Cc1nccn1C[C@H]1CCC(=O)N1 306604995 345480675 /nfs/dbraw/zinc/48/06/75/345480675.db2.gz OWHAUVJYGQDQDM-MRVPVSSYSA-N 0 0 179.223 0.470 10 0 ACAERN CNC(=S)NCc1ccc(C)nn1 306605361 345480688 /nfs/dbraw/zinc/48/06/88/345480688.db2.gz FYPUYENLLNWOCK-UHFFFAOYSA-N 0 0 196.279 0.379 10 0 ACAERN CS(=O)(=O)c1ncc(F)cc1N 306604984 345480709 /nfs/dbraw/zinc/48/07/09/345480709.db2.gz FOUMXRPTZQZKMN-UHFFFAOYSA-N 0 0 190.199 0.206 10 0 ACAERN O=C1CCN(C(=O)NC2CC2)C1 306605189 345480729 /nfs/dbraw/zinc/48/07/29/345480729.db2.gz FSFARDKKCCAWDK-UHFFFAOYSA-N 0 0 168.196 0.133 10 0 ACAERN O[C@H](c1ncc[nH]1)c1ccns1 306605511 345480790 /nfs/dbraw/zinc/48/07/90/345480790.db2.gz GATJHKUCZQSJEB-LURJTMIESA-N 0 0 181.220 0.948 10 0 ACAERN CCNC(=S)NOC1CCC1 306605413 345480851 /nfs/dbraw/zinc/48/08/51/345480851.db2.gz PPCUVUUGDGYQKZ-UHFFFAOYSA-N 0 0 174.269 0.955 10 0 ACAERN O[C@@H](c1ncc[nH]1)c1ccns1 306605512 345480855 /nfs/dbraw/zinc/48/08/55/345480855.db2.gz GATJHKUCZQSJEB-ZCFIWIBFSA-N 0 0 181.220 0.948 10 0 ACAERN COCC(=O)N[C@H]1[C@H]2CCC[C@H]21 306606181 345481016 /nfs/dbraw/zinc/48/10/16/345481016.db2.gz RDXFHMARXACNNM-SRSLHRDFSA-N 0 0 169.224 0.548 10 0 ACAERN COCC(=O)N[C@@H]1[C@H]2CCC[C@H]21 306606180 345481262 /nfs/dbraw/zinc/48/12/62/345481262.db2.gz RDXFHMARXACNNM-QMSLJYSESA-N 0 0 169.224 0.548 10 0 ACAERN CNC(=O)CN(C)C(F)(F)F 306606173 345481266 /nfs/dbraw/zinc/48/12/66/345481266.db2.gz RDHOKBPEEGCHAV-UHFFFAOYSA-N 0 0 170.134 0.184 10 0 ACAERN O=C1NCCCN1Cc1csnn1 306606898 345481461 /nfs/dbraw/zinc/48/14/61/345481461.db2.gz HOPWRSVOZZGUKO-UHFFFAOYSA-N 0 0 198.251 0.453 10 0 ACAERN C[C@@H]1CC[C@@H](c2noc(CN)n2)O1 306606616 345481542 /nfs/dbraw/zinc/48/15/42/345481542.db2.gz HHZJDEGSHLJRII-RITPCOANSA-N 0 0 183.211 0.768 10 0 ACAERN CCN1C[C@@H](O)CC(F)(F)C1 306607004 345481563 /nfs/dbraw/zinc/48/15/63/345481563.db2.gz SRCZAMYPFUDDIU-LURJTMIESA-N 0 0 165.183 0.708 10 0 ACAERN C[C@H]1CC[C@@H](c2noc(CN)n2)O1 306606617 345481587 /nfs/dbraw/zinc/48/15/87/345481587.db2.gz HHZJDEGSHLJRII-WDSKDSINSA-N 0 0 183.211 0.768 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1=CCOCC1 306606573 345481740 /nfs/dbraw/zinc/48/17/40/345481740.db2.gz RUSZSKHILDXTLW-CBAPKCEASA-N 0 0 181.235 0.858 10 0 ACAERN CCN1C[C@H](O)CC(F)(F)C1 306607005 345481752 /nfs/dbraw/zinc/48/17/52/345481752.db2.gz SRCZAMYPFUDDIU-ZCFIWIBFSA-N 0 0 165.183 0.708 10 0 ACAERN Cn1ncc([C@@H](N)c2ccns2)n1 306606874 345481793 /nfs/dbraw/zinc/48/17/93/345481793.db2.gz HNKFHSZYIWBXRT-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@H]1CC[C@H](c2noc(CN)n2)O1 306606614 345481807 /nfs/dbraw/zinc/48/18/07/345481807.db2.gz HHZJDEGSHLJRII-NTSWFWBYSA-N 0 0 183.211 0.768 10 0 ACAERN Cn1ncc([C@H](N)c2ccns2)n1 306606875 345481843 /nfs/dbraw/zinc/48/18/43/345481843.db2.gz HNKFHSZYIWBXRT-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1CC[C@H](c2noc(CN)n2)O1 306606615 345481883 /nfs/dbraw/zinc/48/18/83/345481883.db2.gz HHZJDEGSHLJRII-PHDIDXHHSA-N 0 0 183.211 0.768 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1=CCOCC1 306606574 345481893 /nfs/dbraw/zinc/48/18/93/345481893.db2.gz RUSZSKHILDXTLW-IONNQARKSA-N 0 0 181.235 0.858 10 0 ACAERN CCN(O)C(=O)NC1CC1 306608039 345482011 /nfs/dbraw/zinc/48/20/11/345482011.db2.gz IVQWXSYCDFRRKD-UHFFFAOYSA-N 0 0 144.174 0.570 10 0 ACAERN Cn1nnnc1N[C@@H]1CCC[C@@H]1F 306607306 345482025 /nfs/dbraw/zinc/48/20/25/345482025.db2.gz UBABWAMPIZEFEK-NTSWFWBYSA-N 0 0 185.206 0.513 10 0 ACAERN N[C@@H](c1ccnnc1)c1ccns1 306607929 345482043 /nfs/dbraw/zinc/48/20/43/345482043.db2.gz IPAYHDAMZHSLBQ-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@H](CO)Nc1nc(CO)cs1 306608078 345482107 /nfs/dbraw/zinc/48/21/07/345482107.db2.gz VIELKSIBVGZQHJ-RXMQYKEDSA-N 0 0 188.252 0.428 10 0 ACAERN C[C@@H]1C(=O)NCCCN1CCF 306608073 345482118 /nfs/dbraw/zinc/48/21/18/345482118.db2.gz VHINGVUEQXNNEA-SSDOTTSWSA-N 0 0 174.219 0.166 10 0 ACAERN Nc1ccnc(Cl)c1CO 306607307 345482139 /nfs/dbraw/zinc/48/21/39/345482139.db2.gz UBLVGVMBRIHMES-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN O=C1CCN(C(=O)c2ccon2)C1 306607593 345482190 /nfs/dbraw/zinc/48/21/90/345482190.db2.gz IFXDIGMFQHXASI-UHFFFAOYSA-N 0 0 180.163 0.090 10 0 ACAERN Fc1cnc(N2CCCO2)nc1 306607301 345482192 /nfs/dbraw/zinc/48/21/92/345482192.db2.gz TZLVJEGPOIPYIO-UHFFFAOYSA-N 0 0 169.159 0.757 10 0 ACAERN N[C@H](c1ccnnc1)c1ccns1 306607927 345482240 /nfs/dbraw/zinc/48/22/40/345482240.db2.gz IPAYHDAMZHSLBQ-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@@H](CO)Nc1nc(CO)cs1 306608079 345482289 /nfs/dbraw/zinc/48/22/89/345482289.db2.gz VIELKSIBVGZQHJ-YFKPBYRVSA-N 0 0 188.252 0.428 10 0 ACAERN Nc1ccc(F)[nH]c1=O 306607515 345482390 /nfs/dbraw/zinc/48/23/90/345482390.db2.gz UNATZFTYBWRLNK-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN c1cn(C[C@H]2CCOCO2)nn1 306608565 345482727 /nfs/dbraw/zinc/48/27/27/345482727.db2.gz WPDSCRURUVMFTB-SSDOTTSWSA-N 0 0 169.184 0.041 10 0 ACAERN CNC(=O)C[C@@H]1C[C@@H]1C 306608714 345482829 /nfs/dbraw/zinc/48/28/29/345482829.db2.gz WVCPPVYKQJJXMY-WDSKDSINSA-N 0 0 127.187 0.779 10 0 ACAERN c1cn(C[C@@H]2CCOCO2)nn1 306608566 345482721 /nfs/dbraw/zinc/48/27/21/345482721.db2.gz WPDSCRURUVMFTB-ZETCQYMHSA-N 0 0 169.184 0.041 10 0 ACAERN C[C@@H]1C[C@H]1CN1C(=O)CCC1=O 306608762 345482722 /nfs/dbraw/zinc/48/27/22/345482722.db2.gz XAFWPZZVOLRVRK-RQJHMYQMSA-N 0 0 167.208 0.791 10 0 ACAERN CN(C)C(=O)c1cc(C(N)=O)co1 306608296 345482732 /nfs/dbraw/zinc/48/27/32/345482732.db2.gz VOQKVMDFNJXIRI-UHFFFAOYSA-N 0 0 182.179 0.080 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C(=O)CCC1=O 306608761 345482757 /nfs/dbraw/zinc/48/27/57/345482757.db2.gz XAFWPZZVOLRVRK-RNFRBKRXSA-N 0 0 167.208 0.791 10 0 ACAERN O[C@@H](Cc1csnn1)c1ncc[nH]1 306608330 345482796 /nfs/dbraw/zinc/48/27/96/345482796.db2.gz VUYOWMKMUQTMCA-LURJTMIESA-N 0 0 196.235 0.537 10 0 ACAERN Nc1nnc(C[C@H]2CCOC2)o1 306608370 345482806 /nfs/dbraw/zinc/48/28/06/345482806.db2.gz JDEXIJYPWXSTTD-RXMQYKEDSA-N 0 0 169.184 0.231 10 0 ACAERN CNC(=O)C[C@H]1C[C@@H]1C 306608711 345482812 /nfs/dbraw/zinc/48/28/12/345482812.db2.gz WVCPPVYKQJJXMY-NTSWFWBYSA-N 0 0 127.187 0.779 10 0 ACAERN Cc1cc(N2C(=O)CNC2=O)on1 306608751 345482834 /nfs/dbraw/zinc/48/28/34/345482834.db2.gz WZKIHKLDAKLLLA-UHFFFAOYSA-N 0 0 181.151 0.039 10 0 ACAERN CNC(=O)C[C@H]1C[C@H]1C 306608712 345482839 /nfs/dbraw/zinc/48/28/39/345482839.db2.gz WVCPPVYKQJJXMY-PHDIDXHHSA-N 0 0 127.187 0.779 10 0 ACAERN COc1ccnc(N)c1F 306608346 345482863 /nfs/dbraw/zinc/48/28/63/345482863.db2.gz VWAGJWRSBKKUAM-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN Nc1nnc(C[C@@H]2CCOC2)o1 306608371 345482895 /nfs/dbraw/zinc/48/28/95/345482895.db2.gz JDEXIJYPWXSTTD-YFKPBYRVSA-N 0 0 169.184 0.231 10 0 ACAERN O[C@H](Cc1csnn1)c1ncc[nH]1 306608331 345482962 /nfs/dbraw/zinc/48/29/62/345482962.db2.gz VUYOWMKMUQTMCA-ZCFIWIBFSA-N 0 0 196.235 0.537 10 0 ACAERN C[C@H]1C[C@H]1CN1C(=O)CCC1=O 306608759 345482984 /nfs/dbraw/zinc/48/29/84/345482984.db2.gz XAFWPZZVOLRVRK-BQBZGAKWSA-N 0 0 167.208 0.791 10 0 ACAERN C[C@H]1C[C@@H]1CN1C(=O)CCC1=O 306608760 345482996 /nfs/dbraw/zinc/48/29/96/345482996.db2.gz XAFWPZZVOLRVRK-NKWVEPMBSA-N 0 0 167.208 0.791 10 0 ACAERN CNC(=O)C[C@@H]1C[C@H]1C 306608713 345483005 /nfs/dbraw/zinc/48/30/05/345483005.db2.gz WVCPPVYKQJJXMY-RITPCOANSA-N 0 0 127.187 0.779 10 0 ACAERN CCC(=O)c1ncnn1CC 306659291 345524556 /nfs/dbraw/zinc/52/45/56/345524556.db2.gz LKKNUMNTHIXBFW-UHFFFAOYSA-N 0 0 153.185 0.891 10 0 ACAERN C[C@@H]1CC[C@H](CNC=O)O1 306609192 345483206 /nfs/dbraw/zinc/48/32/06/345483206.db2.gz JYLZVBBHXQSGCU-RNFRBKRXSA-N 0 0 143.186 0.300 10 0 ACAERN Cc1nsc(N2CCC(=O)C2)n1 306609433 345483220 /nfs/dbraw/zinc/48/32/20/345483220.db2.gz KHLGHLNORGVTIB-UHFFFAOYSA-N 0 0 183.236 0.626 10 0 ACAERN C[NH+](C)CC1=N[C@H](C(=O)[O-])CS1 306609153 345483222 /nfs/dbraw/zinc/48/32/22/345483222.db2.gz XUDUGVMTJSRXOP-YFKPBYRVSA-N 0 0 188.252 0.147 10 0 ACAERN CSCC(=O)N1CCC(=O)C1 306609007 345483252 /nfs/dbraw/zinc/48/32/52/345483252.db2.gz JTTMUAYQXZKZFK-UHFFFAOYSA-N 0 0 173.237 0.151 10 0 ACAERN C[NH+](C)CC1=N[C@@H](C(=O)[O-])CS1 306609152 345483271 /nfs/dbraw/zinc/48/32/71/345483271.db2.gz XUDUGVMTJSRXOP-RXMQYKEDSA-N 0 0 188.252 0.147 10 0 ACAERN C/C=C/CN1CCNC(=O)[C@@H]1C 306609275 345483300 /nfs/dbraw/zinc/48/33/00/345483300.db2.gz XXRDCPQEYZAEIM-RTMURIBGSA-N 0 0 168.240 0.383 10 0 ACAERN C[C@H]1CC[C@H](CNC=O)O1 306609191 345483342 /nfs/dbraw/zinc/48/33/42/345483342.db2.gz JYLZVBBHXQSGCU-NKWVEPMBSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@H]1CC[C@@H](CNC=O)O1 306609190 345483349 /nfs/dbraw/zinc/48/33/49/345483349.db2.gz JYLZVBBHXQSGCU-BQBZGAKWSA-N 0 0 143.186 0.300 10 0 ACAERN CN1CC(=O)Nc2cc(F)cnc21 306608865 345483366 /nfs/dbraw/zinc/48/33/66/345483366.db2.gz JQKXIOKVUWFONX-UHFFFAOYSA-N 0 0 181.170 0.609 10 0 ACAERN C[C@@H]1CC[C@@H](CNC=O)O1 306609194 345483374 /nfs/dbraw/zinc/48/33/74/345483374.db2.gz JYLZVBBHXQSGCU-RQJHMYQMSA-N 0 0 143.186 0.300 10 0 ACAERN Cn1ccc(NC2CSC2)n1 306609836 345483806 /nfs/dbraw/zinc/48/38/06/345483806.db2.gz KMUFADJTKSGHQW-UHFFFAOYSA-N 0 0 169.253 0.947 10 0 ACAERN C[C@H](CO)NC(=O)Nc1ncco1 306609587 345483830 /nfs/dbraw/zinc/48/38/30/345483830.db2.gz YTOMOQSSVYZAOQ-RXMQYKEDSA-N 0 0 185.183 0.177 10 0 ACAERN CNc1cc(N2CCC2)nc(N)n1 306609618 345483970 /nfs/dbraw/zinc/48/39/70/345483970.db2.gz YWIUMVJVMPQGEI-UHFFFAOYSA-N 0 0 179.227 0.311 10 0 ACAERN Cc1cc(C(=O)N(C)C#N)ccn1 306610240 345484487 /nfs/dbraw/zinc/48/44/87/345484487.db2.gz DYGFDAVNDYNTEI-UHFFFAOYSA-N 0 0 175.191 0.943 10 0 ACAERN CC(=O)OCc1nnc(C)[nH]1 306610342 345484516 /nfs/dbraw/zinc/48/45/16/345484516.db2.gz FDRPPENPLSFSIP-UHFFFAOYSA-N 0 0 155.157 0.176 10 0 ACAERN O=C1N[C@H](c2cncnc2)C12CCC2 306610255 345484539 /nfs/dbraw/zinc/48/45/39/345484539.db2.gz DYSLTNSEEBENHB-MRVPVSSYSA-N 0 0 189.218 0.818 10 0 ACAERN Cn1cnc([C@H](O)[C@@H](O)C2CC2)c1 306610083 345484546 /nfs/dbraw/zinc/48/45/46/345484546.db2.gz ZQUOXBDMQHYVST-IUCAKERBSA-N 0 0 182.223 0.224 10 0 ACAERN O=C1N[C@@H](c2cncnc2)C12CCC2 306610257 345484581 /nfs/dbraw/zinc/48/45/81/345484581.db2.gz DYSLTNSEEBENHB-QMMMGPOBSA-N 0 0 189.218 0.818 10 0 ACAERN Cn1cnc([C@H](O)[C@H](O)C2CC2)c1 306610081 345484606 /nfs/dbraw/zinc/48/46/06/345484606.db2.gz ZQUOXBDMQHYVST-BDAKNGLRSA-N 0 0 182.223 0.224 10 0 ACAERN Cn1cnc([C@@H](O)[C@H](O)C2CC2)c1 306610084 345484616 /nfs/dbraw/zinc/48/46/16/345484616.db2.gz ZQUOXBDMQHYVST-RKDXNWHRSA-N 0 0 182.223 0.224 10 0 ACAERN Cc1cnc(N[C@H]2C[C@@H]2CO)nc1C 306610221 345484623 /nfs/dbraw/zinc/48/46/23/345484623.db2.gz DXWRVVKUQXOYHB-BDAKNGLRSA-N 0 0 193.250 0.886 10 0 ACAERN Cc1cnc(N[C@H]2C[C@H]2CO)nc1C 306610226 345484634 /nfs/dbraw/zinc/48/46/34/345484634.db2.gz DXWRVVKUQXOYHB-IUCAKERBSA-N 0 0 193.250 0.886 10 0 ACAERN Cc1cnc(N[C@@H]2C[C@H]2CO)nc1C 306610224 345484664 /nfs/dbraw/zinc/48/46/64/345484664.db2.gz DXWRVVKUQXOYHB-DTWKUNHWSA-N 0 0 193.250 0.886 10 0 ACAERN Cn1cnc([C@@H](O)[C@@H](O)C2CC2)c1 306610082 345484676 /nfs/dbraw/zinc/48/46/76/345484676.db2.gz ZQUOXBDMQHYVST-DTWKUNHWSA-N 0 0 182.223 0.224 10 0 ACAERN CC1(C(=O)NC2CC(O)C2)CC1 306611174 345485052 /nfs/dbraw/zinc/48/50/52/345485052.db2.gz CDJSSNSMMSDIPP-UHFFFAOYSA-N 0 0 169.224 0.426 10 0 ACAERN O=C1CO[C@]2(CCCOCC2)CN1 306610945 345485061 /nfs/dbraw/zinc/48/50/61/345485061.db2.gz BVLOQHLJAGIVPH-VIFPVBQESA-N 0 0 185.223 0.072 10 0 ACAERN O=C1CCN(CCC(F)F)C1 306683303 345544373 /nfs/dbraw/zinc/54/43/73/345544373.db2.gz VJHXDIAWUYDXEL-UHFFFAOYSA-N 0 0 163.167 0.916 10 0 ACAERN C[C@@H]1C[C@]2(COCC(=O)N2)[C@@H]1C 306611170 345485160 /nfs/dbraw/zinc/48/51/60/345485160.db2.gz CDBSQGYDLPGTLB-BHNWBGBOSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1C[C@@]2(COCC(=O)N2)[C@@H]1C 306611173 345485185 /nfs/dbraw/zinc/48/51/85/345485185.db2.gz CDBSQGYDLPGTLB-ZXFLCMHBSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12COCC(=O)N2 306611171 345485187 /nfs/dbraw/zinc/48/51/87/345485187.db2.gz CDBSQGYDLPGTLB-BKPPORCPSA-N 0 0 169.224 0.548 10 0 ACAERN CCCNC(=O)[C@@H]1CCO1 306610977 345485215 /nfs/dbraw/zinc/48/52/15/345485215.db2.gz BXUHTLJQHZBRRB-LURJTMIESA-N 0 0 143.186 0.302 10 0 ACAERN CCCNC(=O)[C@H]1CCO1 306610978 345485217 /nfs/dbraw/zinc/48/52/17/345485217.db2.gz BXUHTLJQHZBRRB-ZCFIWIBFSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12COCC(=O)N2 306611172 345485223 /nfs/dbraw/zinc/48/52/23/345485223.db2.gz CDBSQGYDLPGTLB-FJXKBIBVSA-N 0 0 169.224 0.548 10 0 ACAERN CC1(C)C[C@H](NC=O)CO1 306610830 345485227 /nfs/dbraw/zinc/48/52/27/345485227.db2.gz LEOKAQFEWATPMA-LURJTMIESA-N 0 0 143.186 0.300 10 0 ACAERN O=C1CO[C@@]2(CCCOCC2)CN1 306610944 345485265 /nfs/dbraw/zinc/48/52/65/345485265.db2.gz BVLOQHLJAGIVPH-SECBINFHSA-N 0 0 185.223 0.072 10 0 ACAERN Cn1nc(CC2(C)CC2)nc1N 306611109 345485291 /nfs/dbraw/zinc/48/52/91/345485291.db2.gz LNZTUKKMVAHNIT-UHFFFAOYSA-N 0 0 166.228 0.740 10 0 ACAERN CC1(C)C[C@@H](NC=O)CO1 306610831 345485300 /nfs/dbraw/zinc/48/53/00/345485300.db2.gz LEOKAQFEWATPMA-ZCFIWIBFSA-N 0 0 143.186 0.300 10 0 ACAERN CC(C)[C@H](O)C(=O)Nc1ccon1 306611262 345485541 /nfs/dbraw/zinc/48/55/41/345485541.db2.gz FWRGTSWNDKOJNI-ZETCQYMHSA-N 0 0 184.195 0.630 10 0 ACAERN O=c1cc(NCCF)nc[nH]1 306611270 345485594 /nfs/dbraw/zinc/48/55/94/345485594.db2.gz FXQKPYNIPIXGTC-UHFFFAOYSA-N 0 0 157.148 0.564 10 0 ACAERN O=C1CNC(=O)N1Cc1ccc[nH]1 306611226 345485632 /nfs/dbraw/zinc/48/56/32/345485632.db2.gz CJYQWIVBVLJEPA-UHFFFAOYSA-N 0 0 179.179 0.067 10 0 ACAERN Cn1ccc(CNc2cn[nH]c2)n1 306611423 345485662 /nfs/dbraw/zinc/48/56/62/345485662.db2.gz GCPKHSHWHCEQRE-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN ONc1cnc(Cl)cn1 306611570 345485768 /nfs/dbraw/zinc/48/57/68/345485768.db2.gz LXRPXYSVIKWZGE-UHFFFAOYSA-N 0 0 145.549 0.931 10 0 ACAERN CC[C@H](N1C(=O)CCC1=O)C(C)(C)O 306612206 345486005 /nfs/dbraw/zinc/48/60/05/345486005.db2.gz IBXDCNWLIHTCFY-ZETCQYMHSA-N 0 0 199.250 0.685 10 0 ACAERN O=C1N[C@H](c2cncnc2)[C@@H]1C1CC1 306611853 345485999 /nfs/dbraw/zinc/48/59/99/345485999.db2.gz HHILBDGCYFDJRN-DTWKUNHWSA-N 0 0 189.218 0.674 10 0 ACAERN C[C@@H]1CCO[C@H]1C(=O)N(C)C#N 306688878 345548238 /nfs/dbraw/zinc/54/82/38/345548238.db2.gz KBCZFNARDLAWBS-RNFRBKRXSA-N 0 0 168.196 0.351 10 0 ACAERN C[N@@H+]1CCOC2(CCOCC2)CC1 306612170 345486077 /nfs/dbraw/zinc/48/60/77/345486077.db2.gz HZLQGNXPOMQPLF-UHFFFAOYSA-N 0 0 185.267 0.888 10 0 ACAERN C=C(Cl)C(=O)NC1COC1 306612129 345486090 /nfs/dbraw/zinc/48/60/90/345486090.db2.gz MMOOKJVAGUFHEV-UHFFFAOYSA-N 0 0 161.588 0.254 10 0 ACAERN Cc1nc(NC(=O)C(C)C)no1 306611894 345486095 /nfs/dbraw/zinc/48/60/95/345486095.db2.gz HJECPCWBYCECSS-UHFFFAOYSA-N 0 0 169.184 0.973 10 0 ACAERN CN1C(=O)CC2(CC2)NC1=O 306611850 345486148 /nfs/dbraw/zinc/48/61/48/345486148.db2.gz MEBYSQYWECUABW-UHFFFAOYSA-N 0 0 154.169 0.091 10 0 ACAERN Cc1cnn(C)c1CNC(N)=S 306611751 345486150 /nfs/dbraw/zinc/48/61/50/345486150.db2.gz HCMLJGRBYUUIDR-UHFFFAOYSA-N 0 0 184.268 0.062 10 0 ACAERN Cn1cc(CC(N)=O)c(Cl)n1 306691371 345550232 /nfs/dbraw/zinc/55/02/32/345550232.db2.gz NTPFMLDAIYYMQO-UHFFFAOYSA-N 0 0 173.603 0.101 10 0 ACAERN O=C1N[C@@H](c2cncnc2)[C@@H]1C1CC1 306611854 345486226 /nfs/dbraw/zinc/48/62/26/345486226.db2.gz HHILBDGCYFDJRN-IUCAKERBSA-N 0 0 189.218 0.674 10 0 ACAERN O=C1N[C@@H](c2cncnc2)[C@H]1C1CC1 306611851 345486252 /nfs/dbraw/zinc/48/62/52/345486252.db2.gz HHILBDGCYFDJRN-BDAKNGLRSA-N 0 0 189.218 0.674 10 0 ACAERN CC[C@@H](N1C(=O)CCC1=O)C(C)(C)O 306612205 345486295 /nfs/dbraw/zinc/48/62/95/345486295.db2.gz IBXDCNWLIHTCFY-SSDOTTSWSA-N 0 0 199.250 0.685 10 0 ACAERN Clc1cnc(OC2COC2)cn1 306613165 345486717 /nfs/dbraw/zinc/48/67/17/345486717.db2.gz NOLQSPBHWMHVIN-UHFFFAOYSA-N 0 0 186.598 0.908 10 0 ACAERN Cc1ccc(CNC#N)nc1 306613394 345486734 /nfs/dbraw/zinc/48/67/34/345486734.db2.gz NSFLWZYMXXHRFH-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN CCn1nncc1N[C@H](C)C(C)(C)O 306612843 345486770 /nfs/dbraw/zinc/48/67/70/345486770.db2.gz JKTKWPJKWZLRMJ-SSDOTTSWSA-N 0 0 198.270 0.869 10 0 ACAERN CC[C@@H](NC#N)C(C)(C)O 306613188 345486891 /nfs/dbraw/zinc/48/68/91/345486891.db2.gz KDBROPYCECMXCD-ZCFIWIBFSA-N 0 0 142.202 0.607 10 0 ACAERN CCn1nncc1N[C@@H](C)C(C)(C)O 306612844 345487138 /nfs/dbraw/zinc/48/71/38/345487138.db2.gz JKTKWPJKWZLRMJ-ZETCQYMHSA-N 0 0 198.270 0.869 10 0 ACAERN CC(C)NC(=O)N1CCC(=O)C1 306613882 345487417 /nfs/dbraw/zinc/48/74/17/345487417.db2.gz OHGOWRSQUUIQBL-UHFFFAOYSA-N 0 0 170.212 0.379 10 0 ACAERN O=C(CC1CCC1)N1C[C@@H](O)CO1 306613927 345487434 /nfs/dbraw/zinc/48/74/34/345487434.db2.gz LLENVDUYVAICEC-MRVPVSSYSA-N 0 0 185.223 0.311 10 0 ACAERN C/C=C/CNc1nccn(C)c1=O 306614015 345487443 /nfs/dbraw/zinc/48/74/43/345487443.db2.gz ADSHHMHYDWKEOX-ONEGZZNKSA-N 0 0 179.223 0.768 10 0 ACAERN CCc1noc(Cn2nccn2)n1 306614258 345487667 /nfs/dbraw/zinc/48/76/67/345487667.db2.gz LQFMMQNRDFCRHA-UHFFFAOYSA-N 0 0 179.183 0.272 10 0 ACAERN O=C(CC1CCC1)N1C[C@H](O)CO1 306613928 345487676 /nfs/dbraw/zinc/48/76/76/345487676.db2.gz LLENVDUYVAICEC-QMMMGPOBSA-N 0 0 185.223 0.311 10 0 ACAERN C=C(Cl)C(=O)N[C@@H](C)CO 306613841 345487772 /nfs/dbraw/zinc/48/77/72/345487772.db2.gz OFKSOJMGOVFANP-BYPYZUCNSA-N 0 0 163.604 0.236 10 0 ACAERN C=C(Cl)C(=O)N[C@H](C)CO 306613842 345487784 /nfs/dbraw/zinc/48/77/84/345487784.db2.gz OFKSOJMGOVFANP-SCSAIBSYSA-N 0 0 163.604 0.236 10 0 ACAERN Nc1cc(F)cnc1-n1ccnc1 306614840 345488037 /nfs/dbraw/zinc/48/80/37/345488037.db2.gz OYEWTWWBZCNXEQ-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN C[C@@]1(NS(N)(=O)=O)CC=CCC1 306614826 345488160 /nfs/dbraw/zinc/48/81/60/345488160.db2.gz OXLAJHMDGFEESA-SSDOTTSWSA-N 0 0 190.268 0.278 10 0 ACAERN Nc1nccc(Cn2cccn2)n1 306614493 345488228 /nfs/dbraw/zinc/48/82/28/345488228.db2.gz OQLHWVFAOPVPCA-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN Cc1nnc(N[C@H]2CC[C@@H](O)C2)o1 306614416 345488281 /nfs/dbraw/zinc/48/82/81/345488281.db2.gz AMOSFRZFZDGEPM-NKWVEPMBSA-N 0 0 183.211 0.703 10 0 ACAERN Cc1ccc(C2=NCCN2)nc1 306614536 345488295 /nfs/dbraw/zinc/48/82/95/345488295.db2.gz OSXAYBRBJMVVFD-UHFFFAOYSA-N 0 0 161.208 0.740 10 0 ACAERN O=C(Nc1cn[nH]n1)C(F)F 306614501 345488320 /nfs/dbraw/zinc/48/83/20/345488320.db2.gz ORLGHZUTKGUBBR-UHFFFAOYSA-N 0 0 162.099 0.008 10 0 ACAERN C[C@]1(NS(N)(=O)=O)CC=CCC1 306614828 345488418 /nfs/dbraw/zinc/48/84/18/345488418.db2.gz OXLAJHMDGFEESA-ZETCQYMHSA-N 0 0 190.268 0.278 10 0 ACAERN Cn1nncc1NCc1cnns1 306615468 345488684 /nfs/dbraw/zinc/48/86/84/345488684.db2.gz PHQSRYULEQHLED-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN O=C1CCN(C(=O)[C@H]2CCSC2)C1 306615132 345488575 /nfs/dbraw/zinc/48/85/75/345488575.db2.gz PCMMWOXHIRUZHN-ZETCQYMHSA-N 0 0 199.275 0.541 10 0 ACAERN CCC1(N2CCNCC2=O)CC1 306615244 345488637 /nfs/dbraw/zinc/48/86/37/345488637.db2.gz BFMHDBMZBRJJST-UHFFFAOYSA-N 0 0 168.240 0.361 10 0 ACAERN [NH3+]Cc1c[nH]c(-c2cncnc2)n1 306615467 345488642 /nfs/dbraw/zinc/48/86/42/345488642.db2.gz PHNFRIPXVYLJAR-UHFFFAOYSA-N 0 0 175.195 0.325 10 0 ACAERN C[C@@H](NC(=O)c1nnc[nH]1)C(F)F 306615595 345488647 /nfs/dbraw/zinc/48/86/47/345488647.db2.gz BNCMRKSHPPIWPQ-GSVOUGTGSA-N 0 0 190.153 0.188 10 0 ACAERN CC(=O)NC[C@H](O)c1cccn1C 306615561 345488664 /nfs/dbraw/zinc/48/86/64/345488664.db2.gz NSAPBTUZEQZBEE-VIFPVBQESA-N 0 0 182.223 0.195 10 0 ACAERN O=C1CCN(C(=O)[C@@H]2CCSC2)C1 306615130 345488707 /nfs/dbraw/zinc/48/87/07/345488707.db2.gz PCMMWOXHIRUZHN-SSDOTTSWSA-N 0 0 199.275 0.541 10 0 ACAERN C=CC(=O)NCc1c(C)cnn1C 306615320 345488770 /nfs/dbraw/zinc/48/87/70/345488770.db2.gz NBZBQCFOORUVDM-UHFFFAOYSA-N 0 0 179.223 0.531 10 0 ACAERN COc1ncccc1C(=O)C1(N)CC1 306615396 345488816 /nfs/dbraw/zinc/48/88/16/345488816.db2.gz NNHWJZFGIVZZHI-UHFFFAOYSA-N 0 0 192.218 0.764 10 0 ACAERN CN(C)C(=O)N[C@H]1COC(C)(C)C1 306615157 345488902 /nfs/dbraw/zinc/48/89/02/345488902.db2.gz PDCNPFWUZXIRQT-SSDOTTSWSA-N 0 0 186.255 0.825 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C 306615910 345489214 /nfs/dbraw/zinc/48/92/14/345489214.db2.gz BQTHYJNSKZBLBH-LURQLKTLSA-N 0 0 183.251 0.624 10 0 ACAERN CC(=O)NC[C@@H](O)c1cccn1C 306615559 345488923 /nfs/dbraw/zinc/48/89/23/345488923.db2.gz NSAPBTUZEQZBEE-SECBINFHSA-N 0 0 182.223 0.195 10 0 ACAERN C[C@H]1C[C@H](O)CN1C(=O)[C@@H]1C[C@H]1C 306615911 345489207 /nfs/dbraw/zinc/48/92/07/345489207.db2.gz BQTHYJNSKZBLBH-RYPBNFRJSA-N 0 0 183.251 0.624 10 0 ACAERN Cn1cc(NCc2cnsn2)cn1 306615774 345489341 /nfs/dbraw/zinc/48/93/41/345489341.db2.gz POIWWMYHMMWUEQ-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C 306615909 345489342 /nfs/dbraw/zinc/48/93/42/345489342.db2.gz BQTHYJNSKZBLBH-FNCVBFRFSA-N 0 0 183.251 0.624 10 0 ACAERN C[C@H]1C[C@@H](O)CN1C(=O)[C@@H]1C[C@H]1C 306615908 345489370 /nfs/dbraw/zinc/48/93/70/345489370.db2.gz BQTHYJNSKZBLBH-BZNPZCIMSA-N 0 0 183.251 0.624 10 0 ACAERN CCNC(=O)Nc1cocn1 306615892 345489376 /nfs/dbraw/zinc/48/93/76/345489376.db2.gz OKZMWRSOFFGLBE-UHFFFAOYSA-N 0 0 155.157 0.816 10 0 ACAERN O=C1CCN(Cc2cnns2)C1 306616036 345489791 /nfs/dbraw/zinc/48/97/91/345489791.db2.gz PSIAEUOJQOPBIR-UHFFFAOYSA-N 0 0 183.236 0.313 10 0 ACAERN Cn1nncc1[C@H]1CC(=O)CCO1 306616651 345489927 /nfs/dbraw/zinc/48/99/27/345489927.db2.gz OZOVIQAWCJHMGY-MRVPVSSYSA-N 0 0 181.195 0.236 10 0 ACAERN Cn1nncc1[C@@H]1CC(=O)CCO1 306616653 345490080 /nfs/dbraw/zinc/49/00/80/345490080.db2.gz OZOVIQAWCJHMGY-QMMMGPOBSA-N 0 0 181.195 0.236 10 0 ACAERN c1cnc(N2CC3(CCO3)C2)cn1 306616167 345490119 /nfs/dbraw/zinc/49/01/19/345490119.db2.gz ONVVLECWFUGINC-UHFFFAOYSA-N 0 0 177.207 0.456 10 0 ACAERN C[C@H](CO)NC(=O)Nc1ccco1 306616438 345490169 /nfs/dbraw/zinc/49/01/69/345490169.db2.gz OTTIRKXHRYFBES-ZCFIWIBFSA-N 0 0 184.195 0.782 10 0 ACAERN CC1(Cc2nc(N)no2)CC1 306617114 345490527 /nfs/dbraw/zinc/49/05/27/345490527.db2.gz QSGUEHTYUYBJSO-UHFFFAOYSA-N 0 0 153.185 0.994 10 0 ACAERN Cn1ncc([C@@H](O)c2ccccc2)n1 306617179 345490558 /nfs/dbraw/zinc/49/05/58/345490558.db2.gz QEKZJYYYNAKSEH-JTQLQIEISA-N 0 0 189.218 0.897 10 0 ACAERN CCc1nsc(N2CCC(=O)C2)n1 306617200 345490582 /nfs/dbraw/zinc/49/05/82/345490582.db2.gz QVJITNHCNGXJCO-UHFFFAOYSA-N 0 0 197.263 0.880 10 0 ACAERN CCOC(=N)c1cnnn1C 306616999 345490620 /nfs/dbraw/zinc/49/06/20/345490620.db2.gz PWSGWYWJSXGLRA-UHFFFAOYSA-N 0 0 154.173 0.177 10 0 ACAERN Cn1ncc([C@H](O)c2ccccc2)n1 306617180 345490754 /nfs/dbraw/zinc/49/07/54/345490754.db2.gz QEKZJYYYNAKSEH-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN O=C1C[C@@H](Cn2cc[nH]c2=S)CN1 306618138 345491044 /nfs/dbraw/zinc/49/10/44/345491044.db2.gz RUAYRLBCUGMWKI-ZCFIWIBFSA-N 0 0 197.263 0.308 10 0 ACAERN CCC(=O)NCc1c(C)cnn1C 306618046 345491157 /nfs/dbraw/zinc/49/11/57/345491157.db2.gz RRWWIKZDPBHQEG-UHFFFAOYSA-N 0 0 181.239 0.755 10 0 ACAERN Cc1ccc(CNC=O)nn1 306617487 345491244 /nfs/dbraw/zinc/49/12/44/345491244.db2.gz REAMVXSKKYAVPE-UHFFFAOYSA-N 0 0 151.169 0.031 10 0 ACAERN Cc1nccnc1N1CCC(=O)C1 306617940 345491309 /nfs/dbraw/zinc/49/13/09/345491309.db2.gz RRNHUMRSVZONAM-UHFFFAOYSA-N 0 0 177.207 0.564 10 0 ACAERN N[C@H](c1cn[nH]c1)c1ccns1 306617424 345491318 /nfs/dbraw/zinc/49/13/18/345491318.db2.gz RASUYOGYMJWCHY-SSDOTTSWSA-N 0 0 180.236 0.914 10 0 ACAERN N[C@@H](c1cn[nH]c1)c1ccns1 306617425 345491403 /nfs/dbraw/zinc/49/14/03/345491403.db2.gz RASUYOGYMJWCHY-ZETCQYMHSA-N 0 0 180.236 0.914 10 0 ACAERN O=C1C[C@H](Cn2cc[nH]c2=S)CN1 306618137 345491445 /nfs/dbraw/zinc/49/14/45/345491445.db2.gz RUAYRLBCUGMWKI-LURJTMIESA-N 0 0 197.263 0.308 10 0 ACAERN CC[C@@H]1C[C@H]1[C@@H](C)NN 306618704 345491632 /nfs/dbraw/zinc/49/16/32/345491632.db2.gz TVEHVRRQBLVVNT-QYNIQEEDSA-N 0 0 128.219 0.884 10 0 ACAERN CC[C@@H]1C[C@@H]1[C@H](C)NN 306618705 345491654 /nfs/dbraw/zinc/49/16/54/345491654.db2.gz TVEHVRRQBLVVNT-RRKCRQDMSA-N 0 0 128.219 0.884 10 0 ACAERN C=C(Cl)C(=O)NC1(CO)CC1 306619043 345491657 /nfs/dbraw/zinc/49/16/57/345491657.db2.gz SRWDYBCJTCPDEC-UHFFFAOYSA-N 0 0 175.615 0.380 10 0 ACAERN COc1nc2cc(N)cnc2[nH]1 306618381 345491679 /nfs/dbraw/zinc/49/16/79/345491679.db2.gz SDVOGCMSCLFHHT-UHFFFAOYSA-N 0 0 164.168 0.549 10 0 ACAERN CC[C@H](n1cn[nH]c1=O)C(C)(C)O 306618422 345491686 /nfs/dbraw/zinc/49/16/86/345491686.db2.gz SHGBQWHOCNGXGP-LURJTMIESA-N 0 0 185.227 0.293 10 0 ACAERN Cn1ncc(-c2ncccc2O)n1 306618947 345491729 /nfs/dbraw/zinc/49/17/29/345491729.db2.gz TYUQOXAPXYFJFY-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN CC[C@@H](n1cn[nH]c1=O)C(C)(C)O 306618423 345491774 /nfs/dbraw/zinc/49/17/74/345491774.db2.gz SHGBQWHOCNGXGP-ZCFIWIBFSA-N 0 0 185.227 0.293 10 0 ACAERN CC[C@@H]1C[C@H]1[C@H](C)NN 306618706 345491884 /nfs/dbraw/zinc/49/18/84/345491884.db2.gz TVEHVRRQBLVVNT-XVMARJQXSA-N 0 0 128.219 0.884 10 0 ACAERN CC[C@@H]1C[C@@H]1[C@@H](C)NN 306618703 345491894 /nfs/dbraw/zinc/49/18/94/345491894.db2.gz TVEHVRRQBLVVNT-FSDSQADBSA-N 0 0 128.219 0.884 10 0 ACAERN CC1(C)C[C@@H](N2CCNC2=O)CO1 306619283 345492186 /nfs/dbraw/zinc/49/21/86/345492186.db2.gz SWUAYPQRVKQFRV-SSDOTTSWSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@H]1CC(=O)c2cnn(CCO)c2C1 306619190 345492255 /nfs/dbraw/zinc/49/22/55/345492255.db2.gz UQQWZCLJEVVGAU-ZETCQYMHSA-N 0 0 194.234 0.640 10 0 ACAERN C[C@H]1CC(=O)c2cnn(CCO)c2C1 306619189 345492278 /nfs/dbraw/zinc/49/22/78/345492278.db2.gz UQQWZCLJEVVGAU-SSDOTTSWSA-N 0 0 194.234 0.640 10 0 ACAERN CC1(C)C[C@H](N2CCNC2=O)CO1 306619284 345492350 /nfs/dbraw/zinc/49/23/50/345492350.db2.gz SWUAYPQRVKQFRV-ZETCQYMHSA-N 0 0 184.239 0.579 10 0 ACAERN CC(C)=CC(=O)N1CCS1(=O)=O 306619202 345492405 /nfs/dbraw/zinc/49/24/05/345492405.db2.gz URGZCRIJMOJOLK-UHFFFAOYSA-N 0 0 189.236 0.125 10 0 ACAERN CC1(C2(NC(=S)NN)CC2)CC1 306619336 345492472 /nfs/dbraw/zinc/49/24/72/345492472.db2.gz SZBKUZVBNIXYPY-UHFFFAOYSA-N 0 0 185.296 0.657 10 0 ACAERN Cc1c[nH]nc1-c1cc(N)no1 306619131 345492635 /nfs/dbraw/zinc/49/26/35/345492635.db2.gz UKVRLSXFFJRFIR-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN C[C@H](C(=O)NC(C)(C)C)N(C)C#N 306619839 345492777 /nfs/dbraw/zinc/49/27/77/345492777.db2.gz WABQYFLIQIUUSK-SSDOTTSWSA-N 0 0 183.255 0.702 10 0 ACAERN C[C@@H](NC(=O)n1ccnc1)C(C)(C)O 306619788 345492923 /nfs/dbraw/zinc/49/29/23/345492923.db2.gz VVCISYLTKQTEBN-SSDOTTSWSA-N 0 0 197.238 0.600 10 0 ACAERN c1cc2[nH]nnc2cc1NC1COC1 306620050 345492967 /nfs/dbraw/zinc/49/29/67/345492967.db2.gz WGYPGYSKPROJOQ-UHFFFAOYSA-N 0 0 190.206 0.769 10 0 ACAERN C[C@H](NC(=O)n1ccnc1)C(C)(C)O 306619789 345493090 /nfs/dbraw/zinc/49/30/90/345493090.db2.gz VVCISYLTKQTEBN-ZETCQYMHSA-N 0 0 197.238 0.600 10 0 ACAERN C[C@@H](C(=O)NC(C)(C)C)N(C)C#N 306619934 345493189 /nfs/dbraw/zinc/49/31/89/345493189.db2.gz WABQYFLIQIUUSK-ZETCQYMHSA-N 0 0 183.255 0.702 10 0 ACAERN Cn1cnc([C@@H](N)c2cnns2)c1 306620257 345493359 /nfs/dbraw/zinc/49/33/59/345493359.db2.gz WTJIVRKQXIGDAD-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1C[C@@H]1C[N@@H+]1CCC[C@H]1C(N)=O 306620671 345493364 /nfs/dbraw/zinc/49/33/64/345493364.db2.gz XKGBDHJSUBGCLJ-HLTSFMKQSA-N 0 0 182.267 0.592 10 0 ACAERN CC(=O)c1c[nH]c(-c2cnnn2C)n1 306620228 345493397 /nfs/dbraw/zinc/49/33/97/345493397.db2.gz WQOVLGSUMPRKGI-UHFFFAOYSA-N 0 0 191.194 0.408 10 0 ACAERN C[C@H]1CCC[C@@H]1NC(=O)C1COC1 306620757 345493400 /nfs/dbraw/zinc/49/34/00/345493400.db2.gz XVOWJXAHKRBROW-CBAPKCEASA-N 0 0 183.251 0.938 10 0 ACAERN Nc1noc([C@H](N)C2CCC2)n1 306620186 345493406 /nfs/dbraw/zinc/49/34/06/345493406.db2.gz UQYVDCWCMUXULY-RXMQYKEDSA-N 0 0 168.200 0.452 10 0 ACAERN C[C@H]1CCC[C@H]1NC(=O)C1COC1 306620758 345493440 /nfs/dbraw/zinc/49/34/40/345493440.db2.gz XVOWJXAHKRBROW-IONNQARKSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H](NC#N)C(C)(C)O 306620373 345493458 /nfs/dbraw/zinc/49/34/58/345493458.db2.gz WVZMILFGAYKROE-YFKPBYRVSA-N 0 0 128.175 0.216 10 0 ACAERN C[C@@H](NC#N)C(C)(C)O 306620372 345493477 /nfs/dbraw/zinc/49/34/77/345493477.db2.gz WVZMILFGAYKROE-RXMQYKEDSA-N 0 0 128.175 0.216 10 0 ACAERN C[C@H](F)CCN1C(=O)[C@H]2C[C@H]2C1=O 306620531 345493486 /nfs/dbraw/zinc/49/34/86/345493486.db2.gz XEJVBTFPRJWOLO-LYFYHCNISA-N 0 0 185.198 0.739 10 0 ACAERN Cn1cnc([C@H](N)c2cnns2)c1 306620258 345493540 /nfs/dbraw/zinc/49/35/40/345493540.db2.gz WTJIVRKQXIGDAD-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1CCC[C@@H]1NC(=O)C1COC1 306620756 345493559 /nfs/dbraw/zinc/49/35/59/345493559.db2.gz XVOWJXAHKRBROW-APPZFPTMSA-N 0 0 183.251 0.938 10 0 ACAERN CN(C)c1noc(CC(C)(C)O)n1 306620700 345493576 /nfs/dbraw/zinc/49/35/76/345493576.db2.gz XOCXXAQDBFWOQW-UHFFFAOYSA-N 0 0 185.227 0.449 10 0 ACAERN C[C@@H]1CCC[C@H]1NC(=O)C1COC1 306620759 345493578 /nfs/dbraw/zinc/49/35/78/345493578.db2.gz XVOWJXAHKRBROW-VXNVDRBHSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C[C@H]1C[N@@H+]1CCC[C@H]1C(N)=O 306620674 345493634 /nfs/dbraw/zinc/49/36/34/345493634.db2.gz XKGBDHJSUBGCLJ-VGMNWLOBSA-N 0 0 182.267 0.592 10 0 ACAERN C[N@@H+]1CC[C@@H](Oc2cc(=O)[nH]cn2)C1 306620718 345493664 /nfs/dbraw/zinc/49/36/64/345493664.db2.gz XPJMOJRNLWFEPS-SSDOTTSWSA-N 0 0 195.222 0.265 10 0 ACAERN S=C1N=NC(C[C@H]2CCOC2)N1 306620174 345493673 /nfs/dbraw/zinc/49/36/73/345493673.db2.gz UQJPDAAEGQYNSO-RXMQYKEDSA-N 0 0 185.252 0.672 10 0 ACAERN C[N@@H+]1CC[C@H](Oc2cc(=O)[nH]cn2)C1 306620719 345493687 /nfs/dbraw/zinc/49/36/87/345493687.db2.gz XPJMOJRNLWFEPS-ZETCQYMHSA-N 0 0 195.222 0.265 10 0 ACAERN O=C([C@@H]1CC=CCC1)N1C[C@@H](O)CO1 306620820 345493901 /nfs/dbraw/zinc/49/39/01/345493901.db2.gz YFISKAUZSFPOBJ-RKDXNWHRSA-N 0 0 197.234 0.477 10 0 ACAERN O=C([C@H]1CC=CCC1)N1C[C@@H](O)CO1 306620819 345493903 /nfs/dbraw/zinc/49/39/03/345493903.db2.gz YFISKAUZSFPOBJ-DTWKUNHWSA-N 0 0 197.234 0.477 10 0 ACAERN CC1(C)COCN1C(=O)c1cn[nH]c1 306621830 345494104 /nfs/dbraw/zinc/49/41/04/345494104.db2.gz CNZLCKXHGABIDF-UHFFFAOYSA-N 0 0 195.222 0.618 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N(C)[C@@H]1CCOC1 306621878 345494160 /nfs/dbraw/zinc/49/41/60/345494160.db2.gz CFTBFJBMUYPKNL-IWSPIJDZSA-N 0 0 183.251 0.890 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N(C)[C@@H]1CCOC1 306621839 345494183 /nfs/dbraw/zinc/49/41/83/345494183.db2.gz CFTBFJBMUYPKNL-HLTSFMKQSA-N 0 0 183.251 0.890 10 0 ACAERN O=C1NC[C@@H](c2cncnc2)O1 306621794 345494193 /nfs/dbraw/zinc/49/41/93/345494193.db2.gz ZWWNUGYOMQUZOG-LURJTMIESA-N 0 0 165.152 0.258 10 0 ACAERN CN1CC(=O)N=C1Cn1ccnc1 306621933 345494269 /nfs/dbraw/zinc/49/42/69/345494269.db2.gz CROREMHPVZTWTQ-UHFFFAOYSA-N 0 0 178.195 0.371 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N(C)[C@H]1CCOC1 306621859 345494299 /nfs/dbraw/zinc/49/42/99/345494299.db2.gz CFTBFJBMUYPKNL-HRDYMLBCSA-N 0 0 183.251 0.890 10 0 ACAERN C[C@H](O)CNc1cnc(Cl)cn1 306621714 345494315 /nfs/dbraw/zinc/49/43/15/345494315.db2.gz WBIPMFVGRCHIAH-YFKPBYRVSA-N 0 0 187.630 0.923 10 0 ACAERN Cc1nc2ncnc(NCCO)c2[nH]1 306622088 345494340 /nfs/dbraw/zinc/49/43/40/345494340.db2.gz CKSPRLWJEFFURV-UHFFFAOYSA-N 0 0 193.210 0.066 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N(C)[C@H]1CCOC1 306621895 345494347 /nfs/dbraw/zinc/49/43/47/345494347.db2.gz CFTBFJBMUYPKNL-VGMNWLOBSA-N 0 0 183.251 0.890 10 0 ACAERN O=C1NC[C@H](c2cncnc2)O1 306621795 345494352 /nfs/dbraw/zinc/49/43/52/345494352.db2.gz ZWWNUGYOMQUZOG-ZCFIWIBFSA-N 0 0 165.152 0.258 10 0 ACAERN CCOCC(=O)Nc1c[nH]nc1C 306621824 345494390 /nfs/dbraw/zinc/49/43/90/345494390.db2.gz CFIJNZJORGBWOA-UHFFFAOYSA-N 0 0 183.211 0.693 10 0 ACAERN Cc1cc(=O)[nH]cc1NC(=O)CO 306622011 345494461 /nfs/dbraw/zinc/49/44/61/345494461.db2.gz CGKZCLAZKXUGEW-UHFFFAOYSA-N 0 0 182.179 0.026 10 0 ACAERN Cc1cocc1CNN 306622695 345494740 /nfs/dbraw/zinc/49/47/40/345494740.db2.gz WMBAOLKYBOPVTD-UHFFFAOYSA-N 0 0 126.159 0.551 10 0 ACAERN C[C@@H]1C[C@H](NC(=O)C(C)(C)O)[C@@H]1C 306623113 345495127 /nfs/dbraw/zinc/49/51/27/345495127.db2.gz DEDPIFATJMJSJE-PRJMDXOYSA-N 0 0 185.267 0.918 10 0 ACAERN CC(C)C[C@@]1(C)COCC(=O)N1 306623104 345495184 /nfs/dbraw/zinc/49/51/84/345495184.db2.gz DDJSWBLBZAWSQI-VIFPVBQESA-N 0 0 171.240 0.938 10 0 ACAERN Cc1cc(O[C@H]2CCOC2)nn1C 306623138 345495246 /nfs/dbraw/zinc/49/52/46/345495246.db2.gz DFQUHOKLNCCLHU-QMMMGPOBSA-N 0 0 182.223 0.896 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1NC(=O)C(C)(C)O 306623112 345495309 /nfs/dbraw/zinc/49/53/09/345495309.db2.gz DEDPIFATJMJSJE-GJMOJQLCSA-N 0 0 185.267 0.918 10 0 ACAERN C[C@@H]1C[C@@H](NC(=O)C(C)(C)O)[C@@H]1C 306623110 345495313 /nfs/dbraw/zinc/49/53/13/345495313.db2.gz DEDPIFATJMJSJE-BWZBUEFSSA-N 0 0 185.267 0.918 10 0 ACAERN C[C@@H]1[C@@H](NC(=O)C(C)(C)O)C[C@H]1C 306623111 345495329 /nfs/dbraw/zinc/49/53/29/345495329.db2.gz DEDPIFATJMJSJE-CSMHCCOUSA-N 0 0 185.267 0.918 10 0 ACAERN CC(C)C[C@]1(C)COCC(=O)N1 306623103 345495338 /nfs/dbraw/zinc/49/53/38/345495338.db2.gz DDJSWBLBZAWSQI-SECBINFHSA-N 0 0 171.240 0.938 10 0 ACAERN NC(=O)C(=O)Nc1cccc(Cl)n1 306623037 345495368 /nfs/dbraw/zinc/49/53/68/345495368.db2.gz DLXREXQQKOMJON-UHFFFAOYSA-N 0 0 199.597 0.159 10 0 ACAERN CC[C@H]1C[C@H]1C(=O)NC1CC(O)C1 306623259 345495393 /nfs/dbraw/zinc/49/53/93/345495393.db2.gz DIIMGKQICOBAKN-DFAZKQQPSA-N 0 0 183.251 0.672 10 0 ACAERN CC[C@@H]1C[C@@H]1C(=O)NC1CC(O)C1 306623260 345495397 /nfs/dbraw/zinc/49/53/97/345495397.db2.gz DIIMGKQICOBAKN-KHONBHQKSA-N 0 0 183.251 0.672 10 0 ACAERN CC[C@H]1C[C@@H]1C(=O)NC1CC(O)C1 306623261 345495407 /nfs/dbraw/zinc/49/54/07/345495407.db2.gz DIIMGKQICOBAKN-KRTGUUSXSA-N 0 0 183.251 0.672 10 0 ACAERN Cc1nccc(C2=NCCN2)n1 306623435 345495415 /nfs/dbraw/zinc/49/54/15/345495415.db2.gz DRJIOMIFYJOBHT-UHFFFAOYSA-N 0 0 162.196 0.135 10 0 ACAERN Cc1cc(O[C@@H]2CCOC2)nn1C 306623137 345495535 /nfs/dbraw/zinc/49/55/35/345495535.db2.gz DFQUHOKLNCCLHU-MRVPVSSYSA-N 0 0 182.223 0.896 10 0 ACAERN Nc1nnc(-c2ccncn2)o1 306624122 345495727 /nfs/dbraw/zinc/49/57/27/345495727.db2.gz BVMMPWXEVMISIW-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN NNCCC1=CCCC1 306624033 345495753 /nfs/dbraw/zinc/49/57/53/345495753.db2.gz XHXDZNVNDDXTDN-UHFFFAOYSA-N 0 0 126.203 0.950 10 0 ACAERN CNC(=S)NCc1cnns1 306624149 345495769 /nfs/dbraw/zinc/49/57/69/345495769.db2.gz BWKSLBCDRAUJEO-UHFFFAOYSA-N 0 0 188.281 0.132 10 0 ACAERN CN(Cc1cc[nH]n1)C(N)=S 306623770 345495810 /nfs/dbraw/zinc/49/58/10/345495810.db2.gz BQZLDULBOLRHRD-UHFFFAOYSA-N 0 0 170.241 0.085 10 0 ACAERN C[C@@H](CO)SC[C@H](O)CF 306623867 345495842 /nfs/dbraw/zinc/49/58/42/345495842.db2.gz FADIDPBNVYMRTL-NTSWFWBYSA-N 0 0 168.233 0.431 10 0 ACAERN CN1CN(C(=O)C2(C)CC2)CC1=O 306624049 345495876 /nfs/dbraw/zinc/49/58/76/345495876.db2.gz FCVRJHQWSADEQK-UHFFFAOYSA-N 0 0 182.223 0.045 10 0 ACAERN Cc1noc(NCc2csnn2)n1 306624002 345495882 /nfs/dbraw/zinc/49/58/82/345495882.db2.gz XFSKTOYNHPAHHF-UHFFFAOYSA-N 0 0 197.223 0.842 10 0 ACAERN CNC(=S)N1CCc2n[nH]cc2C1 306623733 345495887 /nfs/dbraw/zinc/49/58/87/345495887.db2.gz BOGXMVNIDWACGE-UHFFFAOYSA-N 0 0 196.279 0.272 10 0 ACAERN C[C@H](CO)SC[C@@H](O)CF 306623869 345495890 /nfs/dbraw/zinc/49/58/90/345495890.db2.gz FADIDPBNVYMRTL-RITPCOANSA-N 0 0 168.233 0.431 10 0 ACAERN C[C@H](CO)SC[C@H](O)CF 306623868 345495894 /nfs/dbraw/zinc/49/58/94/345495894.db2.gz FADIDPBNVYMRTL-PHDIDXHHSA-N 0 0 168.233 0.431 10 0 ACAERN CC1(C)CC(NC(N)=O)C1 306623836 345495922 /nfs/dbraw/zinc/49/59/22/345495922.db2.gz DWJSFXKOVWBMAO-UHFFFAOYSA-N 0 0 142.202 0.843 10 0 ACAERN Cn1ncc(-c2cnc(Cl)cn2)n1 306624027 345495925 /nfs/dbraw/zinc/49/59/25/345495925.db2.gz XHKMKMBXQXROMS-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN COc1cc(C(N)=S)cnn1 306623798 345495934 /nfs/dbraw/zinc/49/59/34/345495934.db2.gz BSQWCANMYGGTHN-UHFFFAOYSA-N 0 0 169.209 0.119 10 0 ACAERN C=CC(=O)N1CCc2c[nH]nc2C1 306623796 345495953 /nfs/dbraw/zinc/49/59/53/345495953.db2.gz BSOBGSRKYRALQU-UHFFFAOYSA-N 0 0 177.207 0.480 10 0 ACAERN C[C@@H](CO)SC[C@@H](O)CF 306623870 345495986 /nfs/dbraw/zinc/49/59/86/345495986.db2.gz FADIDPBNVYMRTL-WDSKDSINSA-N 0 0 168.233 0.431 10 0 ACAERN C[C@H]1C[C@H](O)CN1C(=O)C(C)(C)F 306624719 345496237 /nfs/dbraw/zinc/49/62/37/345496237.db2.gz FXPRODIACWRINW-BQBZGAKWSA-N 0 0 189.230 0.716 10 0 ACAERN C[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)F 306624721 345496272 /nfs/dbraw/zinc/49/62/72/345496272.db2.gz FXPRODIACWRINW-RNFRBKRXSA-N 0 0 189.230 0.716 10 0 ACAERN CC(F)(F)C(=O)N1CCC(=O)C1 306624782 345496313 /nfs/dbraw/zinc/49/63/13/345496313.db2.gz XRVBOONBXMMWEQ-UHFFFAOYSA-N 0 0 177.150 0.443 10 0 ACAERN CC[C@H](O)CC[C@@H](O)CF 306624691 345496421 /nfs/dbraw/zinc/49/64/21/345496421.db2.gz FTBURIVDYGBEIU-NKWVEPMBSA-N 0 0 150.193 0.868 10 0 ACAERN CC[C@@H](O)CC[C@H](O)CF 306624693 345496472 /nfs/dbraw/zinc/49/64/72/345496472.db2.gz FTBURIVDYGBEIU-RQJHMYQMSA-N 0 0 150.193 0.868 10 0 ACAERN CC[C@H](O)CC[C@H](O)CF 306624689 345496480 /nfs/dbraw/zinc/49/64/80/345496480.db2.gz FTBURIVDYGBEIU-BQBZGAKWSA-N 0 0 150.193 0.868 10 0 ACAERN CC[C@@H](O)CC[C@@H](O)CF 306624692 345496482 /nfs/dbraw/zinc/49/64/82/345496482.db2.gz FTBURIVDYGBEIU-RNFRBKRXSA-N 0 0 150.193 0.868 10 0 ACAERN c1cc(CN2CCCN2)ccn1 306624499 345496530 /nfs/dbraw/zinc/49/65/30/345496530.db2.gz CEKYCOQOTRLJQK-UHFFFAOYSA-N 0 0 163.224 0.792 10 0 ACAERN C[C@@H]1C[C@H](O)CN1C(=O)C(C)(C)F 306624839 345496535 /nfs/dbraw/zinc/49/65/35/345496535.db2.gz FXPRODIACWRINW-RQJHMYQMSA-N 0 0 189.230 0.716 10 0 ACAERN CC(=O)NCc1csnn1 306624816 345496572 /nfs/dbraw/zinc/49/65/72/345496572.db2.gz XTEMRIFQYUFAQC-UHFFFAOYSA-N 0 0 157.198 0.174 10 0 ACAERN Cn1nncc1N1C[C@H](O)C(C)(C)C1 306625161 345497009 /nfs/dbraw/zinc/49/70/09/345497009.db2.gz GGGXNUYWLRNEFK-ZETCQYMHSA-N 0 0 196.254 0.022 10 0 ACAERN Cn1nncc1N1C[C@@H](O)C(C)(C)C1 306625160 345497127 /nfs/dbraw/zinc/49/71/27/345497127.db2.gz GGGXNUYWLRNEFK-SSDOTTSWSA-N 0 0 196.254 0.022 10 0 ACAERN COCc1ncsc1C(N)=O 306625285 345497226 /nfs/dbraw/zinc/49/72/26/345497226.db2.gz GRIYFXXTHBPURV-UHFFFAOYSA-N 0 0 172.209 0.388 10 0 ACAERN C/C(=C\C[NH+]1CCC1)C(=O)[O-] 306625447 345497241 /nfs/dbraw/zinc/49/72/41/345497241.db2.gz GTMVCVVXUAFBAU-XVNBXDOJSA-N 0 0 155.197 0.723 10 0 ACAERN C[C@@H]1CN(C(=O)NC2CCC2)C[C@@H]1O 306626201 345497461 /nfs/dbraw/zinc/49/74/61/345497461.db2.gz HOAGMDXWGJEFLK-APPZFPTMSA-N 0 0 198.266 0.561 10 0 ACAERN CC(C)C(=O)NC1=NC(=O)CN1C 306626261 345497465 /nfs/dbraw/zinc/49/74/65/345497465.db2.gz HPMRANRDHZZVDE-UHFFFAOYSA-N 0 0 183.211 0.720 10 0 ACAERN Cc1ocnc1Cn1cnc(N)n1 306625682 345497466 /nfs/dbraw/zinc/49/74/66/345497466.db2.gz YJZKFYVHISWVBL-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN C[C@@H](O)Cn1cnc(C2CC2)cc1=O 306625874 345497470 /nfs/dbraw/zinc/49/74/70/345497470.db2.gz HEZKDOBWKYXPKL-SSDOTTSWSA-N 0 0 194.234 0.502 10 0 ACAERN C[C@H]1CN(C(=O)NC2CCC2)C[C@@H]1O 306626202 345497506 /nfs/dbraw/zinc/49/75/06/345497506.db2.gz HOAGMDXWGJEFLK-CBAPKCEASA-N 0 0 198.266 0.561 10 0 ACAERN C[C@H]1CN(C(=O)NC2CCC2)C[C@H]1O 306626204 345497517 /nfs/dbraw/zinc/49/75/17/345497517.db2.gz HOAGMDXWGJEFLK-IONNQARKSA-N 0 0 198.266 0.561 10 0 ACAERN CC(C)C[C@@H]1C[C@H]1c1nnc(N)n1N 306625618 345497650 /nfs/dbraw/zinc/49/76/50/345497650.db2.gz HBEDPALVNKBASJ-RNFRBKRXSA-N 0 0 195.270 0.724 10 0 ACAERN COC(C)(C)[C@@H]1CNC(=O)[C@H]1C 306626444 345498165 /nfs/dbraw/zinc/49/81/65/345498165.db2.gz YSCKKBJDJWSIOV-NKWVEPMBSA-N 0 0 171.240 0.794 10 0 ACAERN COC(C)(C)[C@@H]1CNC(=O)[C@@H]1C 306626445 345498230 /nfs/dbraw/zinc/49/82/30/345498230.db2.gz YSCKKBJDJWSIOV-RNFRBKRXSA-N 0 0 171.240 0.794 10 0 ACAERN COC(C)(C)[C@H]1CNC(=O)[C@H]1C 306626443 345498267 /nfs/dbraw/zinc/49/82/67/345498267.db2.gz YSCKKBJDJWSIOV-BQBZGAKWSA-N 0 0 171.240 0.794 10 0 ACAERN C[C@H]1[C@@](O)(C2CC2)CCS1(=O)=O 306627423 345498599 /nfs/dbraw/zinc/49/85/99/345498599.db2.gz ITPNGLZDWGARRZ-POYBYMJQSA-N 0 0 190.264 0.335 10 0 ACAERN CC1N=NC(=S)N1C1CN(C)C1 306627332 345498711 /nfs/dbraw/zinc/49/87/11/345498711.db2.gz JJIVGAGOQFSQHI-UHFFFAOYSA-N 0 0 184.268 0.362 10 0 ACAERN C[C@H]1[C@](O)(C2CC2)CCS1(=O)=O 306627444 345498715 /nfs/dbraw/zinc/49/87/15/345498715.db2.gz ITPNGLZDWGARRZ-XPUUQOCRSA-N 0 0 190.264 0.335 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1N1CCC(=O)NC1=O 306627374 345498731 /nfs/dbraw/zinc/49/87/31/345498731.db2.gz ITJGMCJHVOZONF-GJMOJQLCSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@@]1(C2CCC2)COCC(=O)N1 306627046 345498771 /nfs/dbraw/zinc/49/87/71/345498771.db2.gz INXLLTRSXZOMKZ-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN C=C(Cl)C(=O)NC[C@@H](C)O 306627099 345498805 /nfs/dbraw/zinc/49/88/05/345498805.db2.gz ZHFWWGUCKICERL-SCSAIBSYSA-N 0 0 163.604 0.236 10 0 ACAERN Cn1cc(NC2CSC2)ccc1=O 306626779 345498807 /nfs/dbraw/zinc/49/88/07/345498807.db2.gz YYJDTCVNYLRZRR-UHFFFAOYSA-N 0 0 196.275 0.913 10 0 ACAERN C[C@@H]1[C@](O)(C2CC2)CCS1(=O)=O 306627433 345498821 /nfs/dbraw/zinc/49/88/21/345498821.db2.gz ITPNGLZDWGARRZ-SVRRBLITSA-N 0 0 190.264 0.335 10 0 ACAERN C[C@@H]1C[C@@H](N2CCC(=O)NC2=O)[C@@H]1C 306627368 345498825 /nfs/dbraw/zinc/49/88/25/345498825.db2.gz ITJGMCJHVOZONF-BWZBUEFSSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@@H]1[C@@H](N2CCC(=O)NC2=O)C[C@H]1C 306627371 345498828 /nfs/dbraw/zinc/49/88/28/345498828.db2.gz ITJGMCJHVOZONF-CSMHCCOUSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@]1(C2CCC2)COCC(=O)N1 306627045 345498844 /nfs/dbraw/zinc/49/88/44/345498844.db2.gz INXLLTRSXZOMKZ-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN C=C(Cl)C(=O)NC[C@H](C)O 306627098 345498856 /nfs/dbraw/zinc/49/88/56/345498856.db2.gz ZHFWWGUCKICERL-BYPYZUCNSA-N 0 0 163.604 0.236 10 0 ACAERN C[C@@H]1[C@@](O)(C2CC2)CCS1(=O)=O 306627414 345498864 /nfs/dbraw/zinc/49/88/64/345498864.db2.gz ITPNGLZDWGARRZ-HTRCEHHLSA-N 0 0 190.264 0.335 10 0 ACAERN C[C@@H]1C[C@H](N2CCC(=O)NC2=O)[C@@H]1C 306627376 345498867 /nfs/dbraw/zinc/49/88/67/345498867.db2.gz ITJGMCJHVOZONF-PRJMDXOYSA-N 0 0 196.250 0.973 10 0 ACAERN Nc1ccc(C=O)c(F)n1 306627829 345499140 /nfs/dbraw/zinc/49/91/40/345499140.db2.gz JDHPCVXAYNOMAL-UHFFFAOYSA-N 0 0 140.117 0.615 10 0 ACAERN CC1=CCN(C(=O)NCCO)CC1 306628186 345499236 /nfs/dbraw/zinc/49/92/36/345499236.db2.gz JLYMJLSLMWITDV-UHFFFAOYSA-N 0 0 184.239 0.340 10 0 ACAERN O=C1NCCN[C@H]1CC1CCCC1 306628715 345499558 /nfs/dbraw/zinc/49/95/58/345499558.db2.gz BYJODPWRROWJAZ-VIFPVBQESA-N 0 0 182.267 0.655 10 0 ACAERN C[C@H](SC1=[NH+]C[C@@H](C)N1)C(=O)[O-] 306628823 345499574 /nfs/dbraw/zinc/49/95/74/345499574.db2.gz JSVGKZLTAODSQW-UHNVWZDZSA-N 0 0 188.252 0.540 10 0 ACAERN C[C@H]1C[NH+]=C(S[C@@H](C)C(=O)[O-])N1 306628826 345499627 /nfs/dbraw/zinc/49/96/27/345499627.db2.gz JSVGKZLTAODSQW-WHFBIAKZSA-N 0 0 188.252 0.540 10 0 ACAERN CC(C)Nc1ccc(C(N)=S)nn1 306628732 345499649 /nfs/dbraw/zinc/49/96/49/345499649.db2.gz CWLBMRKWNLFFPK-UHFFFAOYSA-N 0 0 196.279 0.931 10 0 ACAERN O=C1NCCN[C@@H]1CC1CCCC1 306628712 345499697 /nfs/dbraw/zinc/49/96/97/345499697.db2.gz BYJODPWRROWJAZ-SECBINFHSA-N 0 0 182.267 0.655 10 0 ACAERN CC(C)CNC(=O)c1c[nH]c(=O)[nH]1 306629246 345499702 /nfs/dbraw/zinc/49/97/02/345499702.db2.gz JWZJRBXVCSBDCE-UHFFFAOYSA-N 0 0 183.211 0.089 10 0 ACAERN O=C(Nc1nc[nH]n1)C(F)(F)Cl 306628844 345499704 /nfs/dbraw/zinc/49/97/04/345499704.db2.gz KSYFNRZIRKBZOK-UHFFFAOYSA-N 0 0 196.544 0.575 10 0 ACAERN C[C@@H]1C[NH+]=C(S[C@H](C)C(=O)[O-])N1 306628821 345499758 /nfs/dbraw/zinc/49/97/58/345499758.db2.gz JSVGKZLTAODSQW-RFZPGFLSSA-N 0 0 188.252 0.540 10 0 ACAERN C[C@H]1C[NH+]=C(S[C@H](C)C(=O)[O-])N1 306628819 345499773 /nfs/dbraw/zinc/49/97/73/345499773.db2.gz JSVGKZLTAODSQW-CRCLSJGQSA-N 0 0 188.252 0.540 10 0 ACAERN O[C@H](Cn1ccnc1)c1ccc[nH]1 306629583 345500117 /nfs/dbraw/zinc/50/01/17/345500117.db2.gz KAYJPVOCQMAEPP-SECBINFHSA-N 0 0 177.207 0.945 10 0 ACAERN CC1(C)CC(N2CC(=O)NCC2=O)C1 306629733 345500165 /nfs/dbraw/zinc/50/01/65/345500165.db2.gz KIMUQTYLBMQTBF-UHFFFAOYSA-N 0 0 196.250 0.133 10 0 ACAERN O[C@@H](Cn1ccnc1)c1ccc[nH]1 306629584 345500262 /nfs/dbraw/zinc/50/02/62/345500262.db2.gz KAYJPVOCQMAEPP-VIFPVBQESA-N 0 0 177.207 0.945 10 0 ACAERN COCC(C)(C)c1ncc(N)c(=O)[nH]1 306629675 345500266 /nfs/dbraw/zinc/50/02/66/345500266.db2.gz KGLWLFSKJNAIIU-UHFFFAOYSA-N 0 0 197.238 0.688 10 0 ACAERN Cn1ccnc1[C@@H]1CC(=O)CCO1 306630671 345500839 /nfs/dbraw/zinc/50/08/39/345500839.db2.gz CUNPIUNRIILKJL-QMMMGPOBSA-N 0 0 180.207 0.841 10 0 ACAERN CCn1nncc1N1C[C@@H](O)C[C@H]1C 306630064 345500842 /nfs/dbraw/zinc/50/08/42/345500842.db2.gz KLELNZTVQKJBMJ-SFYZADRCSA-N 0 0 196.254 0.258 10 0 ACAERN CCn1nncc1N1C[C@H](O)C[C@H]1C 306630062 345500851 /nfs/dbraw/zinc/50/08/51/345500851.db2.gz KLELNZTVQKJBMJ-HTQZYQBOSA-N 0 0 196.254 0.258 10 0 ACAERN Cn1ccnc1[C@H]1CC(=O)CCO1 306630669 345500861 /nfs/dbraw/zinc/50/08/61/345500861.db2.gz CUNPIUNRIILKJL-MRVPVSSYSA-N 0 0 180.207 0.841 10 0 ACAERN CNC(=O)Nc1cnn(C)c1C 306630397 345500916 /nfs/dbraw/zinc/50/09/16/345500916.db2.gz MFJIRTXBIIQIJC-UHFFFAOYSA-N 0 0 168.200 0.480 10 0 ACAERN CCn1nncc1N1C[C@H](O)C[C@@H]1C 306630063 345500950 /nfs/dbraw/zinc/50/09/50/345500950.db2.gz KLELNZTVQKJBMJ-JGVFFNPUSA-N 0 0 196.254 0.258 10 0 ACAERN c1nc(CN2CCC2)c[nH]1 306630713 345500994 /nfs/dbraw/zinc/50/09/94/345500994.db2.gz MNPIAZMUCXUATG-UHFFFAOYSA-N 0 0 137.186 0.615 10 0 ACAERN Cc1nccc(-c2nc(N)n[nH]2)n1 306630036 345501016 /nfs/dbraw/zinc/50/10/16/345501016.db2.gz FEKPBSZQMLLHGB-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN C[C@H]1N[C@](C)(c2ccco2)NC1=O 306631503 345501377 /nfs/dbraw/zinc/50/13/77/345501377.db2.gz DGBYGSQEYKMHMS-MUWHJKNJSA-N 0 0 180.207 0.560 10 0 ACAERN C[C@H]1N[C@@](C)(c2ccco2)NC1=O 306631501 345501441 /nfs/dbraw/zinc/50/14/41/345501441.db2.gz DGBYGSQEYKMHMS-HZGVNTEJSA-N 0 0 180.207 0.560 10 0 ACAERN N[C@@H](c1ncno1)C1CCC1 306631310 345501509 /nfs/dbraw/zinc/50/15/09/345501509.db2.gz DDNCOWPAVDOVAX-ZCFIWIBFSA-N 0 0 153.185 0.870 10 0 ACAERN C[C@@H]1N[C@](C)(c2ccco2)NC1=O 306631504 345501520 /nfs/dbraw/zinc/50/15/20/345501520.db2.gz DGBYGSQEYKMHMS-RCOVLWMOSA-N 0 0 180.207 0.560 10 0 ACAERN O=C1CCN(CC(F)F)CCN1 306631667 345501606 /nfs/dbraw/zinc/50/16/06/345501606.db2.gz ACDDNEKHITUPJN-UHFFFAOYSA-N 0 0 178.182 0.073 10 0 ACAERN C[C@@H]1N[C@@](C)(c2ccco2)NC1=O 306631502 345501656 /nfs/dbraw/zinc/50/16/56/345501656.db2.gz DGBYGSQEYKMHMS-IMTBSYHQSA-N 0 0 180.207 0.560 10 0 ACAERN N[C@H](c1ncno1)C1CCC1 306631308 345501722 /nfs/dbraw/zinc/50/17/22/345501722.db2.gz DDNCOWPAVDOVAX-LURJTMIESA-N 0 0 153.185 0.870 10 0 ACAERN COc1nccnc1N[C@H]1C[C@@H]1CO 306632961 345501916 /nfs/dbraw/zinc/50/19/16/345501916.db2.gz QBLSACDDIWLFPL-RQJHMYQMSA-N 0 0 195.222 0.278 10 0 ACAERN Cc1ccc([C@@]2(C)NCC(=O)N2)s1 306633119 345501927 /nfs/dbraw/zinc/50/19/27/345501927.db2.gz QHMRVPWJTYATNM-VIFPVBQESA-N 0 0 196.275 0.949 10 0 ACAERN CCc1nc(C2(N)CSC2)no1 306632684 345501961 /nfs/dbraw/zinc/50/19/61/345501961.db2.gz CIHQUOOUFNKYKZ-UHFFFAOYSA-N 0 0 185.252 0.533 10 0 ACAERN Cn1nnnc1NCC1(F)CCC1 306632392 345501982 /nfs/dbraw/zinc/50/19/82/345501982.db2.gz PCRJJTLVZLRSRY-UHFFFAOYSA-N 0 0 185.206 0.514 10 0 ACAERN COc1nccnc1N[C@@H]1C[C@H]1CO 306632959 345502053 /nfs/dbraw/zinc/50/20/53/345502053.db2.gz QBLSACDDIWLFPL-NKWVEPMBSA-N 0 0 195.222 0.278 10 0 ACAERN CC(C)(C)NC(=O)[C@@H]1CCO1 306632379 345502068 /nfs/dbraw/zinc/50/20/68/345502068.db2.gz PBXCEUHSEOUQTH-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN Cc1ccc([C@]2(C)NCC(=O)N2)s1 306633118 345502071 /nfs/dbraw/zinc/50/20/71/345502071.db2.gz QHMRVPWJTYATNM-SECBINFHSA-N 0 0 196.275 0.949 10 0 ACAERN COc1nccnc1N[C@@H]1C[C@@H]1CO 306632960 345502078 /nfs/dbraw/zinc/50/20/78/345502078.db2.gz QBLSACDDIWLFPL-RNFRBKRXSA-N 0 0 195.222 0.278 10 0 ACAERN OCc1nccc(F)n1 306632463 345502090 /nfs/dbraw/zinc/50/20/90/345502090.db2.gz BTAPGNFFFAFRTI-UHFFFAOYSA-N 0 0 128.106 0.108 10 0 ACAERN Cc1noc([C@@H]2C[C@@H]3C[C@@H]3[NH2+]2)n1 306632047 345502115 /nfs/dbraw/zinc/50/21/15/345502115.db2.gz OOPMEZTWUQPIFI-ACZMJKKPSA-N 0 0 165.196 0.801 10 0 ACAERN CC(C)(C)NC(=O)[C@H]1CCO1 306632380 345502127 /nfs/dbraw/zinc/50/21/27/345502127.db2.gz PBXCEUHSEOUQTH-ZCFIWIBFSA-N 0 0 157.213 0.690 10 0 ACAERN CNC(=O)N1C[C@@H](O)CC[C@@H]1C 306633147 345502152 /nfs/dbraw/zinc/50/21/52/345502152.db2.gz QIWTYHKCDARJTR-BQBZGAKWSA-N 0 0 172.228 0.171 10 0 ACAERN C[S@](=O)CCc1cnc(N)s1 306632456 345502178 /nfs/dbraw/zinc/50/21/78/345502178.db2.gz BSHADPADEXVBQI-NSHDSACASA-N 0 0 190.293 0.646 10 0 ACAERN NC1(C(=O)c2cscn2)CC1 306633075 345502190 /nfs/dbraw/zinc/50/21/90/345502190.db2.gz QDPIVEIEMRIUIW-UHFFFAOYSA-N 0 0 168.221 0.817 10 0 ACAERN COc1nccnc1N[C@H]1C[C@H]1CO 306632958 345502237 /nfs/dbraw/zinc/50/22/37/345502237.db2.gz QBLSACDDIWLFPL-BQBZGAKWSA-N 0 0 195.222 0.278 10 0 ACAERN C[C@@]1(C2CCC2)NC(=O)N=C1N 306633827 345502373 /nfs/dbraw/zinc/50/23/73/345502373.db2.gz SRCATNRENOKKAE-QMMMGPOBSA-N 0 0 167.212 0.626 10 0 ACAERN CNC(=O)[C@H]1Cc2ccncc2C1 306633392 345502392 /nfs/dbraw/zinc/50/23/92/345502392.db2.gz RGXJHXPFYFOMIJ-QMMMGPOBSA-N 0 0 176.219 0.542 10 0 ACAERN CNC(=O)[C@H](C)c1cccnc1 306633475 345502402 /nfs/dbraw/zinc/50/24/02/345502402.db2.gz RMBJKEQOLURZIY-SSDOTTSWSA-N 0 0 164.208 0.931 10 0 ACAERN C[C@H](O)C(=O)N[C@H](C)C1CC1 306634115 345502422 /nfs/dbraw/zinc/50/24/22/345502422.db2.gz URQQJXLBKRFIGC-RITPCOANSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@]1(C2CCC2)NC(=O)N=C1N 306633826 345502500 /nfs/dbraw/zinc/50/25/00/345502500.db2.gz SRCATNRENOKKAE-MRVPVSSYSA-N 0 0 167.212 0.626 10 0 ACAERN C[C@@H](O)C(=O)N[C@H](C)C1CC1 306634114 345502605 /nfs/dbraw/zinc/50/26/05/345502605.db2.gz URQQJXLBKRFIGC-PHDIDXHHSA-N 0 0 157.213 0.282 10 0 ACAERN CNC(=O)[C@@H]1Cc2ccncc2C1 306633391 345502646 /nfs/dbraw/zinc/50/26/46/345502646.db2.gz RGXJHXPFYFOMIJ-MRVPVSSYSA-N 0 0 176.219 0.542 10 0 ACAERN Cc1nnc(N[C@H]2CCCOC2)o1 306633381 345502653 /nfs/dbraw/zinc/50/26/53/345502653.db2.gz RFWZVSNCJRNVIQ-ZETCQYMHSA-N 0 0 183.211 0.969 10 0 ACAERN COC1CC(Nc2c[nH]cn2)C1 306634979 345503165 /nfs/dbraw/zinc/50/31/65/345503165.db2.gz XZLBKEHNTHPHET-UHFFFAOYSA-N 0 0 167.212 0.999 10 0 ACAERN Cc1ccoc1[C@H]1NC(=O)[C@H](C)N1 306634714 345503187 /nfs/dbraw/zinc/50/31/87/345503187.db2.gz WUCWBEWNCRVYGI-POYBYMJQSA-N 0 0 180.207 0.695 10 0 ACAERN C[C@H]1CCOCCN1S(C)(=O)=O 306634433 345503239 /nfs/dbraw/zinc/50/32/39/345503239.db2.gz VTZABLFLRUVXPR-ZETCQYMHSA-N 0 0 193.268 0.057 10 0 ACAERN Cc1ccoc1[C@@H]1NC(=O)[C@@H](C)N1 306634715 345503261 /nfs/dbraw/zinc/50/32/61/345503261.db2.gz WUCWBEWNCRVYGI-SVRRBLITSA-N 0 0 180.207 0.695 10 0 ACAERN Cc1ccoc1[C@H]1NC(=O)[C@@H](C)N1 306634713 345503267 /nfs/dbraw/zinc/50/32/67/345503267.db2.gz WUCWBEWNCRVYGI-HTRCEHHLSA-N 0 0 180.207 0.695 10 0 ACAERN Cc1ccoc1[C@@H]1NC(=O)[C@H](C)N1 306634716 345503278 /nfs/dbraw/zinc/50/32/78/345503278.db2.gz WUCWBEWNCRVYGI-XPUUQOCRSA-N 0 0 180.207 0.695 10 0 ACAERN CCN1CC(Nc2nc(N)ns2)C1 306634801 345503335 /nfs/dbraw/zinc/50/33/35/345503335.db2.gz WYSRXSNKWMVSTM-UHFFFAOYSA-N 0 0 199.283 0.236 10 0 ACAERN C[C@@H]1CCOCCN1S(C)(=O)=O 306634432 345503344 /nfs/dbraw/zinc/50/33/44/345503344.db2.gz VTZABLFLRUVXPR-SSDOTTSWSA-N 0 0 193.268 0.057 10 0 ACAERN CCC(C)(C)[C@@H]1COCC(=O)N1 306635789 345503720 /nfs/dbraw/zinc/50/37/20/345503720.db2.gz AGSCMAIPCCPILU-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN CCC(C)(C)[C@H]1COCC(=O)N1 306635787 345503845 /nfs/dbraw/zinc/50/38/45/345503845.db2.gz AGSCMAIPCCPILU-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN O=C(O[C@@H]1CCOC1)c1cc[nH]n1 306635879 345503861 /nfs/dbraw/zinc/50/38/61/345503861.db2.gz AJDRQNHEPGHTTK-ZCFIWIBFSA-N 0 0 182.179 0.355 10 0 ACAERN CCn1cnc(-c2cn(C)cn2)c1N 306635564 345503868 /nfs/dbraw/zinc/50/38/68/345503868.db2.gz AINURDNQXVECAX-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN Nc1ccc(F)cc1N1CC(O)C1 306635603 345503919 /nfs/dbraw/zinc/50/39/19/345503919.db2.gz ALCATKSCIXMZTP-UHFFFAOYSA-N 0 0 182.198 0.589 10 0 ACAERN CC1(C)CC(NS(C)(=O)=O)C1 306636415 345504182 /nfs/dbraw/zinc/50/41/82/345504182.db2.gz LUAXZHBRLXKEGC-UHFFFAOYSA-N 0 0 177.269 0.724 10 0 ACAERN CC(C)(CO)CCNC=O 306635967 345504276 /nfs/dbraw/zinc/50/42/76/345504276.db2.gz ANKZGBOBRYGMRC-UHFFFAOYSA-N 0 0 145.202 0.141 10 0 ACAERN CNCc1nnc(C(C)(F)F)o1 306636139 345504280 /nfs/dbraw/zinc/50/42/80/345504280.db2.gz ASZXRZDBMVFPHQ-UHFFFAOYSA-N 0 0 177.154 0.901 10 0 ACAERN CCC1(O)CN([C@@H]2CCC(=O)C2)C1 306636196 345504308 /nfs/dbraw/zinc/50/43/08/345504308.db2.gz AVJWNARVAKNLLK-MRVPVSSYSA-N 0 0 183.251 0.565 10 0 ACAERN CCC(=O)N1CCc2c[nH]nc2C1 306636047 345504315 /nfs/dbraw/zinc/50/43/15/345504315.db2.gz DPIFVYIDPAUUDQ-UHFFFAOYSA-N 0 0 179.223 0.704 10 0 ACAERN Cc1ncc(/C=C(/[NH3+])C(=O)[O-])n1C 306636090 345504535 /nfs/dbraw/zinc/50/45/35/345504535.db2.gz ARJODAMKKQWUNG-XVNBXDOJSA-N 0 0 181.195 0.113 10 0 ACAERN CC(C)CNC(=O)c1cncnc1N 306636856 345504924 /nfs/dbraw/zinc/50/49/24/345504924.db2.gz BEECCUIOLBPZST-UHFFFAOYSA-N 0 0 194.238 0.445 10 0 ACAERN Cn1ccnc1C(=O)N1CCSC1 306636990 345504927 /nfs/dbraw/zinc/50/49/27/345504927.db2.gz MCRKVQABFYFFEY-UHFFFAOYSA-N 0 0 197.263 0.567 10 0 ACAERN C[C@@H]1C[C@@H](O)CN1c1ncncc1N 306636979 345504961 /nfs/dbraw/zinc/50/49/61/345504961.db2.gz MCNLTRNGYXINAL-RNFRBKRXSA-N 0 0 194.238 0.018 10 0 ACAERN C[C@H]1C[C@@H](O)CN1c1ncncc1N 306636975 345504974 /nfs/dbraw/zinc/50/49/74/345504974.db2.gz MCNLTRNGYXINAL-NKWVEPMBSA-N 0 0 194.238 0.018 10 0 ACAERN C[C@H]1C[C@H](O)CN1c1ncncc1N 306636971 345504998 /nfs/dbraw/zinc/50/49/98/345504998.db2.gz MCNLTRNGYXINAL-BQBZGAKWSA-N 0 0 194.238 0.018 10 0 ACAERN C[C@@H]1C[C@H](O)CN1c1ncncc1N 306636983 345505026 /nfs/dbraw/zinc/50/50/26/345505026.db2.gz MCNLTRNGYXINAL-RQJHMYQMSA-N 0 0 194.238 0.018 10 0 ACAERN CO[C@@H](C)c1nc(C2CC2)n(N)c1N 306637036 345505124 /nfs/dbraw/zinc/50/51/24/345505124.db2.gz BAKUELDDCVZBFG-YFKPBYRVSA-N 0 0 196.254 0.764 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1C[C@H]1C1CC1 306637000 345505140 /nfs/dbraw/zinc/50/51/40/345505140.db2.gz AYSDUBLKOCXBKT-MHSYXAOVSA-N 0 0 169.224 0.282 10 0 ACAERN CC1(O)CN(Cc2ccc(N)nc2)C1 306637143 345505490 /nfs/dbraw/zinc/50/54/90/345505490.db2.gz BNVCBIQREVLMOC-UHFFFAOYSA-N 0 0 193.250 0.230 10 0 ACAERN C[NH+](C)CCn1[n-]cc(Cl)c1=O 306637326 345505561 /nfs/dbraw/zinc/50/55/61/345505561.db2.gz BIVKVQAOEQLOBC-UHFFFAOYSA-N 0 0 189.646 0.804 10 0 ACAERN Cn1ncnc1[C@@H](O)C1CC1 306637805 345506008 /nfs/dbraw/zinc/50/60/08/345506008.db2.gz MJFJKBDKGGYUQK-LURJTMIESA-N 0 0 153.185 0.259 10 0 ACAERN O=C([O-])C1([C@@H]2CCOC2)CC[NH2+]CC1 306638041 345505826 /nfs/dbraw/zinc/50/58/26/345505826.db2.gz BZQXRIFMQVDLIA-MRVPVSSYSA-N 0 0 199.250 0.477 10 0 ACAERN CC1(C)C[C@@H](n2cc[nH]c2=O)CO1 306637719 345505876 /nfs/dbraw/zinc/50/58/76/345505876.db2.gz FWBXMGLNUWIQEC-SSDOTTSWSA-N 0 0 182.223 0.916 10 0 ACAERN OCCNn1ncc2ccc(O)cc21 306638023 345505900 /nfs/dbraw/zinc/50/59/00/345505900.db2.gz BZJLLSAXMBKSCH-UHFFFAOYSA-N 0 0 193.206 0.278 10 0 ACAERN CC1(O)CN(c2c(N)cccc2F)C1 306638308 345505950 /nfs/dbraw/zinc/50/59/50/345505950.db2.gz 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/nfs/dbraw/zinc/50/63/54/345506354.db2.gz CKQJJOGSJCMQPH-UHFFFAOYSA-N 0 0 199.641 0.701 10 0 ACAERN O=C(Nc1cnoc1)c1cc[nH]n1 306638424 345506458 /nfs/dbraw/zinc/50/64/58/345506458.db2.gz BXFKAJZZLJJQTI-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN NC(=O)N1CCC[C@H]2OCC[C@H]21 306638358 345506850 /nfs/dbraw/zinc/50/68/50/345506850.db2.gz CDXVFBKXNZZEQM-RNFRBKRXSA-N 0 0 170.212 0.318 10 0 ACAERN Cn1ncnc1[C@H](O)C(C)(F)F 306639065 345507117 /nfs/dbraw/zinc/50/71/17/345507117.db2.gz CURQDHCUZXQTJM-BYPYZUCNSA-N 0 0 177.154 0.504 10 0 ACAERN CNC(=O)/C=C/c1nccs1 306639015 345507120 /nfs/dbraw/zinc/50/71/20/345507120.db2.gz CQCWTBNBJAVVKB-NSCUHMNNSA-N 0 0 168.221 0.902 10 0 ACAERN Cc1cc(CNN)sn1 306639198 345507375 /nfs/dbraw/zinc/50/73/75/345507375.db2.gz CZNFSRQDVPGDKA-UHFFFAOYSA-N 0 0 143.215 0.415 10 0 ACAERN Cn1ncnc1[C@@H](O)C(C)(F)F 306639066 345507377 /nfs/dbraw/zinc/50/73/77/345507377.db2.gz CURQDHCUZXQTJM-SCSAIBSYSA-N 0 0 177.154 0.504 10 0 ACAERN C[C@@H]1C[C@@H](O)CN1c1ccc(N)nn1 306639782 345507664 /nfs/dbraw/zinc/50/76/64/345507664.db2.gz OJUIZHLHCTVUHC-RNFRBKRXSA-N 0 0 194.238 0.018 10 0 ACAERN C[C@H]1C[C@@H](O)CN1c1ccc(N)nn1 306639781 345507859 /nfs/dbraw/zinc/50/78/59/345507859.db2.gz OJUIZHLHCTVUHC-NKWVEPMBSA-N 0 0 194.238 0.018 10 0 ACAERN OC[C@H]1C[C@@H]1Nc1ncc(F)cn1 306639593 345507869 /nfs/dbraw/zinc/50/78/69/345507869.db2.gz OAPWUHSOTCPJFA-VDTYLAMSSA-N 0 0 183.186 0.408 10 0 ACAERN O=[S@@]1CC[C@H](Nc2cnccn2)C1 306639595 345507875 /nfs/dbraw/zinc/50/78/75/345507875.db2.gz OAWZCZOIVJGSGJ-WPPNPWJKSA-N 0 0 197.263 0.410 10 0 ACAERN C[C@H]1C[C@H](O)CN1c1ccc(N)nn1 306639780 345507927 /nfs/dbraw/zinc/50/79/27/345507927.db2.gz OJUIZHLHCTVUHC-BQBZGAKWSA-N 0 0 194.238 0.018 10 0 ACAERN FC1(c2ccc[nH]2)CNC1 306639917 345507931 /nfs/dbraw/zinc/50/79/31/345507931.db2.gz ONECXRNTGPEUHD-UHFFFAOYSA-N 0 0 140.161 0.783 10 0 ACAERN O=C([O-])C[N@@H+]1CCC[C@]12CCOC2 306639766 345508042 /nfs/dbraw/zinc/50/80/42/345508042.db2.gz IHXGMKSPQCRIIV-SECBINFHSA-N 0 0 185.223 0.326 10 0 ACAERN OC[C@@H]1C[C@@H]1Nc1ncc(F)cn1 306639398 345508087 /nfs/dbraw/zinc/50/80/87/345508087.db2.gz OAPWUHSOTCPJFA-FSPLSTOPSA-N 0 0 183.186 0.408 10 0 ACAERN C[C@@H]1C[C@H](O)CN1c1ccc(N)nn1 306639783 345508095 /nfs/dbraw/zinc/50/80/95/345508095.db2.gz OJUIZHLHCTVUHC-RQJHMYQMSA-N 0 0 194.238 0.018 10 0 ACAERN O=[S@@]1CC[C@@H](Nc2cnccn2)C1 306639597 345508157 /nfs/dbraw/zinc/50/81/57/345508157.db2.gz OAWZCZOIVJGSGJ-FUXBKTLASA-N 0 0 197.263 0.410 10 0 ACAERN O=C([O-])C[N@@H+]1CCC[C@@]12CCOC2 306639767 345508242 /nfs/dbraw/zinc/50/82/42/345508242.db2.gz IHXGMKSPQCRIIV-VIFPVBQESA-N 0 0 185.223 0.326 10 0 ACAERN O=[S@]1CC[C@H](Nc2cnccn2)C1 306639598 345508254 /nfs/dbraw/zinc/50/82/54/345508254.db2.gz OAWZCZOIVJGSGJ-CPFSXVBKSA-N 0 0 197.263 0.410 10 0 ACAERN C=CC(=O)N1C[C@H](O)C(C)(C)C1 306640377 345508446 /nfs/dbraw/zinc/50/84/46/345508446.db2.gz PKKNDYMGRCJDIQ-ZETCQYMHSA-N 0 0 169.224 0.402 10 0 ACAERN CCOC1CC2(COCC(=O)N2)C1 306640441 345508586 /nfs/dbraw/zinc/50/85/86/345508586.db2.gz POGPJXIARAQPMM-UHFFFAOYSA-N 0 0 185.223 0.071 10 0 ACAERN C=CC(=O)N1C[C@@H](O)C(C)(C)C1 306640374 345508645 /nfs/dbraw/zinc/50/86/45/345508645.db2.gz PKKNDYMGRCJDIQ-SSDOTTSWSA-N 0 0 169.224 0.402 10 0 ACAERN CC1(C)C[N@H+](C[C@H]2CO2)C[C@H]1O 306641353 345509387 /nfs/dbraw/zinc/50/93/87/345509387.db2.gz QNSJTKJZBXMACF-JGVFFNPUSA-N 0 0 171.240 0.088 10 0 ACAERN CC1(C)C[N@H+](C[C@H]2CO2)C[C@@H]1O 306641354 345509406 /nfs/dbraw/zinc/50/94/06/345509406.db2.gz QNSJTKJZBXMACF-YUMQZZPRSA-N 0 0 171.240 0.088 10 0 ACAERN CCOC1CC2(CNC(=O)CO2)C1 306641965 345509625 /nfs/dbraw/zinc/50/96/25/345509625.db2.gz RNWIHSDWSYMKHD-UHFFFAOYSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@H]1CCCN1C(=O)CN1CCC1 306641370 345509632 /nfs/dbraw/zinc/50/96/32/345509632.db2.gz QPHFRWFYHJMUEI-SECBINFHSA-N 0 0 182.267 0.703 10 0 ACAERN Cc1cnnc(N2C[C@H](C)[C@@H](O)C2)c1 306641761 345509698 /nfs/dbraw/zinc/50/96/98/345509698.db2.gz RIFNMTCUNJYBJV-IUCAKERBSA-N 0 0 193.250 0.602 10 0 ACAERN Cc1c(N)n[nH]c1C[C@@H]1CCOC1 306641852 345509708 /nfs/dbraw/zinc/50/97/08/345509708.db2.gz NIKGEBGJULNBMF-ZETCQYMHSA-N 0 0 181.239 0.879 10 0 ACAERN C[C@H]1CCCN1C(=O)CN1CCC1 306641371 345509713 /nfs/dbraw/zinc/50/97/13/345509713.db2.gz QPHFRWFYHJMUEI-VIFPVBQESA-N 0 0 182.267 0.703 10 0 ACAERN Cc1cnnc(N2C[C@H](C)[C@H](O)C2)c1 306641760 345509723 /nfs/dbraw/zinc/50/97/23/345509723.db2.gz RIFNMTCUNJYBJV-DTWKUNHWSA-N 0 0 193.250 0.602 10 0 ACAERN Cc1c(N)n[nH]c1C[C@H]1CCOC1 306641851 345509805 /nfs/dbraw/zinc/50/98/05/345509805.db2.gz NIKGEBGJULNBMF-SSDOTTSWSA-N 0 0 181.239 0.879 10 0 ACAERN Cc1cnnc(N2C[C@@H](O)[C@H](C)C2)c1 306641762 345509808 /nfs/dbraw/zinc/50/98/08/345509808.db2.gz RIFNMTCUNJYBJV-RKDXNWHRSA-N 0 0 193.250 0.602 10 0 ACAERN Cc1cnnc(N2C[C@@H](C)[C@@H](O)C2)c1 306641759 345509821 /nfs/dbraw/zinc/50/98/21/345509821.db2.gz RIFNMTCUNJYBJV-BDAKNGLRSA-N 0 0 193.250 0.602 10 0 ACAERN CO[C@@H]1CCc2nc(N)ncc2C1 306642383 345510006 /nfs/dbraw/zinc/51/00/06/345510006.db2.gz STPGJAXDPBJLTG-SSDOTTSWSA-N 0 0 179.223 0.563 10 0 ACAERN OCc1cc(F)ncn1 306642206 345510044 /nfs/dbraw/zinc/51/00/44/345510044.db2.gz RZXHSKCCBRPCTR-UHFFFAOYSA-N 0 0 128.106 0.108 10 0 ACAERN C[C@@H](O)[C@@H](C)N1CCCNC1=O 306642124 345510047 /nfs/dbraw/zinc/51/00/47/345510047.db2.gz RTLUPKWHMZEHMN-RNFRBKRXSA-N 0 0 172.228 0.171 10 0 ACAERN C[C@H]1CC[C@@H]1n1cnc(N)n1 306642248 345510055 /nfs/dbraw/zinc/51/00/55/345510055.db2.gz SETVTFOPZFUUMT-WDSKDSINSA-N 0 0 152.201 0.831 10 0 ACAERN CO[C@@H]1C[C@@H](n2cnc(N)n2)C1(C)C 306642527 345510073 /nfs/dbraw/zinc/51/00/73/345510073.db2.gz TZDWQZKXXAZHGR-RNFRBKRXSA-N 0 0 196.254 0.846 10 0 ACAERN C[C@H](O)[C@H](C)N1CCCNC1=O 306642122 345510101 /nfs/dbraw/zinc/51/01/01/345510101.db2.gz RTLUPKWHMZEHMN-BQBZGAKWSA-N 0 0 172.228 0.171 10 0 ACAERN CO[C@@H]1C[C@H](n2cnc(N)n2)C1(C)C 306642526 345510112 /nfs/dbraw/zinc/51/01/12/345510112.db2.gz TZDWQZKXXAZHGR-NKWVEPMBSA-N 0 0 196.254 0.846 10 0 ACAERN C[C@@H]([C@@H](C)O)N1CCCNC1=O 306642123 345510148 /nfs/dbraw/zinc/51/01/48/345510148.db2.gz RTLUPKWHMZEHMN-NKWVEPMBSA-N 0 0 172.228 0.171 10 0 ACAERN CC1(C)C[C@H](O)N=N1 306642391 345510155 /nfs/dbraw/zinc/51/01/55/345510155.db2.gz SUAJZCQIMHIOHO-BYPYZUCNSA-N 0 0 114.148 0.939 10 0 ACAERN CO[C@H]1C[C@H](n2cnc(N)n2)C1(C)C 306642525 345510163 /nfs/dbraw/zinc/51/01/63/345510163.db2.gz TZDWQZKXXAZHGR-BQBZGAKWSA-N 0 0 196.254 0.846 10 0 ACAERN C[C@H](O)[C@@H](C)N1CCCNC1=O 306642125 345510165 /nfs/dbraw/zinc/51/01/65/345510165.db2.gz RTLUPKWHMZEHMN-RQJHMYQMSA-N 0 0 172.228 0.171 10 0 ACAERN CO[C@H]1CCc2nc(N)ncc2C1 306642384 345510172 /nfs/dbraw/zinc/51/01/72/345510172.db2.gz STPGJAXDPBJLTG-ZETCQYMHSA-N 0 0 179.223 0.563 10 0 ACAERN C[C@H]1CC[C@H]1n1cnc(N)n1 306642245 345510189 /nfs/dbraw/zinc/51/01/89/345510189.db2.gz SETVTFOPZFUUMT-NTSWFWBYSA-N 0 0 152.201 0.831 10 0 ACAERN O[C@H](Cn1ccnc1)C1=CCCCO1 306642359 345510200 /nfs/dbraw/zinc/51/02/00/345510200.db2.gz SPRIOHYZMRKLET-SECBINFHSA-N 0 0 194.234 0.938 10 0 ACAERN O[C@@H](Cn1ccnc1)C1=CCCCO1 306642360 345510205 /nfs/dbraw/zinc/51/02/05/345510205.db2.gz SPRIOHYZMRKLET-VIFPVBQESA-N 0 0 194.234 0.938 10 0 ACAERN Cn1cc(C(=O)Cn2ccnc2)cn1 306642136 345510221 /nfs/dbraw/zinc/51/02/21/345510221.db2.gz RUHJLKKOZFSBCM-UHFFFAOYSA-N 0 0 190.206 0.500 10 0 ACAERN C[C@@H]1CC[C@H]1n1cnc(N)n1 306642246 345510226 /nfs/dbraw/zinc/51/02/26/345510226.db2.gz SETVTFOPZFUUMT-PHDIDXHHSA-N 0 0 152.201 0.831 10 0 ACAERN CC1(C)C[C@@H](O)N=N1 306642392 345510247 /nfs/dbraw/zinc/51/02/47/345510247.db2.gz SUAJZCQIMHIOHO-SCSAIBSYSA-N 0 0 114.148 0.939 10 0 ACAERN CO[C@H]1C[C@@H](n2cnc(N)n2)C1(C)C 306642528 345510256 /nfs/dbraw/zinc/51/02/56/345510256.db2.gz TZDWQZKXXAZHGR-RQJHMYQMSA-N 0 0 196.254 0.846 10 0 ACAERN C[C@@H]1CC[C@@H]1n1cnc(N)n1 306642247 345510268 /nfs/dbraw/zinc/51/02/68/345510268.db2.gz SETVTFOPZFUUMT-RITPCOANSA-N 0 0 152.201 0.831 10 0 ACAERN O=C(Cn1ccnc1)c1cncnc1 306642154 345510310 /nfs/dbraw/zinc/51/03/10/345510310.db2.gz RVCLYCQTLVKJKW-UHFFFAOYSA-N 0 0 188.190 0.556 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H]2COCC(=O)N2)O1 306642673 345511031 /nfs/dbraw/zinc/51/10/31/345511031.db2.gz UJINEANFWHPCKX-PRJMDXOYSA-N 0 0 185.223 0.069 10 0 ACAERN CC(=O)C(=O)NCc1scnc1C 306642846 345510941 /nfs/dbraw/zinc/51/09/41/345510941.db2.gz VALBPIQFIFICAC-UHFFFAOYSA-N 0 0 198.247 0.657 10 0 ACAERN CC[C@@H](C)[C@]1(C)CNC(=O)CO1 306642863 345510946 /nfs/dbraw/zinc/51/09/46/345510946.db2.gz VBTWROYGXCUMHG-APPZFPTMSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@H](C)[C@]1(C)CNC(=O)CO1 306642864 345510980 /nfs/dbraw/zinc/51/09/80/345510980.db2.gz VBTWROYGXCUMHG-CBAPKCEASA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]2COCC(=O)N2)O1 306642671 345511007 /nfs/dbraw/zinc/51/10/07/345511007.db2.gz UJINEANFWHPCKX-CSMHCCOUSA-N 0 0 185.223 0.069 10 0 ACAERN O=C(N[C@H]1CCOC1)c1ccno1 306642734 345511021 /nfs/dbraw/zinc/51/10/21/345511021.db2.gz UOZMFVPJLAMFQA-LURJTMIESA-N 0 0 182.179 0.193 10 0 ACAERN O=C(N[C@@H]1CCOC1)c1ccno1 306642735 345511022 /nfs/dbraw/zinc/51/10/22/345511022.db2.gz UOZMFVPJLAMFQA-ZCFIWIBFSA-N 0 0 182.179 0.193 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]2COCC(=O)N2)O1 306642672 345511045 /nfs/dbraw/zinc/51/10/45/345511045.db2.gz UJINEANFWHPCKX-GJMOJQLCSA-N 0 0 185.223 0.069 10 0 ACAERN CC1CC2(CNC(=O)CO2)C1 306642536 345511054 /nfs/dbraw/zinc/51/10/54/345511054.db2.gz TZUKZPNIEXZLGA-UHFFFAOYSA-N 0 0 155.197 0.302 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]2COCC(=O)N2)O1 306642670 345511088 /nfs/dbraw/zinc/51/10/88/345511088.db2.gz UJINEANFWHPCKX-BWZBUEFSSA-N 0 0 185.223 0.069 10 0 ACAERN Cn1cnc(C(=O)OC2CCC2)n1 306642675 345511090 /nfs/dbraw/zinc/51/10/90/345511090.db2.gz UJLFQAJSHBQCMF-UHFFFAOYSA-N 0 0 181.195 0.524 10 0 ACAERN CC[C@H](C)[C@@]1(C)CNC(=O)CO1 306642865 345511094 /nfs/dbraw/zinc/51/10/94/345511094.db2.gz VBTWROYGXCUMHG-IONNQARKSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1N1C(=O)CNC1=O 306642887 345511097 /nfs/dbraw/zinc/51/10/97/345511097.db2.gz VDUHYBABKDDLBE-DSYKOEDSSA-N 0 0 182.223 0.583 10 0 ACAERN CNc1ccnc(Cn2ccnc2)n1 306642617 345511116 /nfs/dbraw/zinc/51/11/16/345511116.db2.gz UFGVPDNSJNTFSG-UHFFFAOYSA-N 0 0 189.222 0.763 10 0 ACAERN C[C@]1(C(F)(F)F)COCCN1 306642773 345511125 /nfs/dbraw/zinc/51/11/25/345511125.db2.gz URTLZSRMYPBFDK-RXMQYKEDSA-N 0 0 169.146 0.927 10 0 ACAERN CN1CN(Cc2ccc[nH]2)CC1=O 306642695 345511154 /nfs/dbraw/zinc/51/11/54/345511154.db2.gz UKSICIIONHTBQN-UHFFFAOYSA-N 0 0 179.223 0.246 10 0 ACAERN C[C@@H]1C[C@H](N2C(=O)CNC2=O)[C@@H]1C 306642889 345511170 /nfs/dbraw/zinc/51/11/70/345511170.db2.gz VDUHYBABKDDLBE-QYNIQEEDSA-N 0 0 182.223 0.583 10 0 ACAERN CC[C@@H](C)[C@@]1(C)CNC(=O)CO1 306642866 345511190 /nfs/dbraw/zinc/51/11/90/345511190.db2.gz VBTWROYGXCUMHG-VXNVDRBHSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@]1(C(F)(F)F)COCCN1 306642774 345511198 /nfs/dbraw/zinc/51/11/98/345511198.db2.gz URTLZSRMYPBFDK-YFKPBYRVSA-N 0 0 169.146 0.927 10 0 ACAERN C[C@@H]1[C@@H](N2C(=O)CNC2=O)C[C@H]1C 306642890 345511202 /nfs/dbraw/zinc/51/12/02/345511202.db2.gz VDUHYBABKDDLBE-VQVTYTSYSA-N 0 0 182.223 0.583 10 0 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/nfs/dbraw/zinc/51/63/93/345516393.db2.gz DQMAFUSBBQNPFO-RITPCOANSA-N 0 0 180.211 0.789 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)Nc1nc[nH]n1 306649024 345516419 /nfs/dbraw/zinc/51/64/19/345516419.db2.gz DQMAFUSBBQNPFO-PHDIDXHHSA-N 0 0 180.211 0.789 10 0 ACAERN COc1ncncc1C(N)=S 306648460 345516474 /nfs/dbraw/zinc/51/64/74/345516474.db2.gz CMASPJXOPSIIAD-UHFFFAOYSA-N 0 0 169.209 0.119 10 0 ACAERN CC[C@H]1C[C@@H]1C(=O)Nc1nc[nH]n1 306649026 345516505 /nfs/dbraw/zinc/51/65/05/345516505.db2.gz DQMAFUSBBQNPFO-WDSKDSINSA-N 0 0 180.211 0.789 10 0 ACAERN COCSc1cn[nH]n1 306648407 345516517 /nfs/dbraw/zinc/51/65/17/345516517.db2.gz CHUWSPWXRSVLHJ-UHFFFAOYSA-N 0 0 145.187 0.501 10 0 ACAERN c1n[nH]cc1CN1CCO[C@@H]2C[C@@H]21 306649377 345516995 /nfs/dbraw/zinc/51/69/95/345516995.db2.gz CPWNYWSAMPLACB-DTWKUNHWSA-N 0 0 179.223 0.383 10 0 ACAERN c1n[nH]cc1CN1CCO[C@H]2C[C@H]21 306649368 345517099 /nfs/dbraw/zinc/51/70/99/345517099.db2.gz CPWNYWSAMPLACB-BDAKNGLRSA-N 0 0 179.223 0.383 10 0 ACAERN O=C(NCCF)N1CCC1 306649125 345517143 /nfs/dbraw/zinc/51/71/43/345517143.db2.gz GBZUHTTWEYLECP-UHFFFAOYSA-N 0 0 146.165 0.371 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[N@H+]1C[C@H]2C[C@H]2C1 306650322 345517781 /nfs/dbraw/zinc/51/77/81/345517781.db2.gz BVASDPLHBKCDRS-XAVMHZPKSA-N 0 0 181.235 0.801 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[N@H+]1C[C@H]2C[C@H]2C1 306650303 345517794 /nfs/dbraw/zinc/51/77/94/345517794.db2.gz BVASDPLHBKCDRS-BZNPZCIMSA-N 0 0 181.235 0.801 10 0 ACAERN Cn1nncc1NCCCF 306650453 345517826 /nfs/dbraw/zinc/51/78/26/345517826.db2.gz FNZOTCYMZCBYAR-UHFFFAOYSA-N 0 0 158.180 0.587 10 0 ACAERN C[C@H]1CCOCC[N@H+]1[C@@H](C)C(=O)[O-] 306650679 345517843 /nfs/dbraw/zinc/51/78/43/345517843.db2.gz FMUCHBDEEXTGJQ-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H]1CCOCC[N@H+]1[C@H](C)C(=O)[O-] 306650676 345517847 /nfs/dbraw/zinc/51/78/47/345517847.db2.gz FMUCHBDEEXTGJQ-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCOCC[C@H]1C 306650678 345517856 /nfs/dbraw/zinc/51/78/56/345517856.db2.gz FMUCHBDEEXTGJQ-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H]1CCOCC[N@H+]1[C@H](C)C(=O)[O-] 306650677 345517870 /nfs/dbraw/zinc/51/78/70/345517870.db2.gz FMUCHBDEEXTGJQ-JGVFFNPUSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]1(O)c1cn(C)nn1 306651509 345518428 /nfs/dbraw/zinc/51/84/28/345518428.db2.gz FZKQDHYNHJEKGS-FJXKBIBVSA-N 0 0 181.239 0.679 10 0 ACAERN Cc1nc(N)nc(N2CCC[C@H]2C)n1 306651569 345518433 /nfs/dbraw/zinc/51/84/33/345518433.db2.gz GERLRJBAKCWMFC-ZCFIWIBFSA-N 0 0 193.254 0.751 10 0 ACAERN Cc1nc(N)nc(N2CCC[C@@H]2C)n1 306651568 345518437 /nfs/dbraw/zinc/51/84/37/345518437.db2.gz GERLRJBAKCWMFC-LURJTMIESA-N 0 0 193.254 0.751 10 0 ACAERN C[C@@H]1C[C@](O)(c2cn(C)nn2)[C@@H]1C 306651510 345518532 /nfs/dbraw/zinc/51/85/32/345518532.db2.gz FZKQDHYNHJEKGS-ZXFLCMHBSA-N 0 0 181.239 0.679 10 0 ACAERN C[C@H]1[C@H](C)C[C@]1(O)c1cn(C)nn1 306651508 345518578 /nfs/dbraw/zinc/51/85/78/345518578.db2.gz FZKQDHYNHJEKGS-BKPPORCPSA-N 0 0 181.239 0.679 10 0 ACAERN C[C@@H]1C[C@@](O)(c2cn(C)nn2)[C@@H]1C 306651507 345518673 /nfs/dbraw/zinc/51/86/73/345518673.db2.gz FZKQDHYNHJEKGS-BHNWBGBOSA-N 0 0 181.239 0.679 10 0 ACAERN COc1nn(C)cc1NC1COC1 306651853 345518886 /nfs/dbraw/zinc/51/88/86/345518886.db2.gz GCEXVOKMSFAHDO-UHFFFAOYSA-N 0 0 183.211 0.239 10 0 ACAERN CC[C@@H]1NC2(CC2)C(=O)N1CCF 306652308 345518898 /nfs/dbraw/zinc/51/88/98/345518898.db2.gz GMEUGXWQRYDMHU-SSDOTTSWSA-N 0 0 186.230 0.656 10 0 ACAERN CN(Cc1cc[nH]n1)[S@](C)=O 306651808 345518900 /nfs/dbraw/zinc/51/89/00/345518900.db2.gz ICDGUQKQQIJIPQ-NSHDSACASA-N 0 0 173.241 0.135 10 0 ACAERN Cn1cnc([C@@H](O)c2csnn2)c1 306652939 345518918 /nfs/dbraw/zinc/51/89/18/345518918.db2.gz GPHPQRXVPUXEJF-SSDOTTSWSA-N 0 0 196.235 0.353 10 0 ACAERN C[NH2+]CC(=O)Nc1ccc(N)cc1C 306652277 345518971 /nfs/dbraw/zinc/51/89/71/345518971.db2.gz GKBGBSMULDETNO-UHFFFAOYSA-N 0 0 193.250 0.735 10 0 ACAERN O[C@H]1CCC[C@H]1Nc1ncc(F)cn1 306652913 345518989 /nfs/dbraw/zinc/51/89/89/345518989.db2.gz GNUPAEHFDDLIHA-SFYZADRCSA-N 0 0 197.213 0.941 10 0 ACAERN CC[C@H]1NC2(CC2)C(=O)N1CCF 306652309 345519008 /nfs/dbraw/zinc/51/90/08/345519008.db2.gz GMEUGXWQRYDMHU-ZETCQYMHSA-N 0 0 186.230 0.656 10 0 ACAERN COC[C@H](C)Nc1nnco1 306652905 345519010 /nfs/dbraw/zinc/51/90/10/345519010.db2.gz GNPYTJXTECVXRE-YFKPBYRVSA-N 0 0 157.173 0.516 10 0 ACAERN O[C@@H]1CCC[C@@H]1Nc1ncc(F)cn1 306652911 345519019 /nfs/dbraw/zinc/51/90/19/345519019.db2.gz GNUPAEHFDDLIHA-JGVFFNPUSA-N 0 0 197.213 0.941 10 0 ACAERN O[C@H]1CCC[C@@H]1Nc1ncc(F)cn1 306652914 345519039 /nfs/dbraw/zinc/51/90/39/345519039.db2.gz GNUPAEHFDDLIHA-YUMQZZPRSA-N 0 0 197.213 0.941 10 0 ACAERN COC[C@@H](C)Nc1nnco1 306652903 345519080 /nfs/dbraw/zinc/51/90/80/345519080.db2.gz GNPYTJXTECVXRE-RXMQYKEDSA-N 0 0 157.173 0.516 10 0 ACAERN Nc1cc(-c2ccncn2)no1 306652059 345519099 /nfs/dbraw/zinc/51/90/99/345519099.db2.gz IGGNJCLGONYJAD-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN Cn1cnc([C@H](O)c2csnn2)c1 306652940 345519135 /nfs/dbraw/zinc/51/91/35/345519135.db2.gz GPHPQRXVPUXEJF-ZETCQYMHSA-N 0 0 196.235 0.353 10 0 ACAERN Cn1nnc(C(=O)c2ccsc2)n1 306651896 345519145 /nfs/dbraw/zinc/51/91/45/345519145.db2.gz GDUZJWBBPBYHPB-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN [NH3+]CC(=O)Nc1nccn1CC1CC1 306652908 345519190 /nfs/dbraw/zinc/51/91/90/345519190.db2.gz GNRBLIADLVJTDO-UHFFFAOYSA-N 0 0 194.238 0.190 10 0 ACAERN CN(Cc1cc[nH]n1)[S@@](C)=O 306651802 345519196 /nfs/dbraw/zinc/51/91/96/345519196.db2.gz ICDGUQKQQIJIPQ-LLVKDONJSA-N 0 0 173.241 0.135 10 0 ACAERN COC(=O)Cc1ccc(N)nc1F 306651948 345519211 /nfs/dbraw/zinc/51/92/11/345519211.db2.gz STXQSNNNJXCEFX-UHFFFAOYSA-N 0 0 184.170 0.518 10 0 ACAERN CC1(C)C[C@@]2(COC(=O)N2)CO1 306653370 345519628 /nfs/dbraw/zinc/51/96/28/345519628.db2.gz IWWFVVWGKUUHCD-MRVPVSSYSA-N 0 0 171.196 0.664 10 0 ACAERN OCCCNc1cn2ccnc2cn1 306653394 345519662 /nfs/dbraw/zinc/51/96/62/345519662.db2.gz GUIFTSPJDSYYBI-UHFFFAOYSA-N 0 0 192.222 0.524 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1CNCC1=O 306653191 345519672 /nfs/dbraw/zinc/51/96/72/345519672.db2.gz IVIDIVBMZIPLBL-IONNQARKSA-N 0 0 168.240 0.564 10 0 ACAERN CNC(=S)N1CC(C)(C)C1 306652985 345519674 /nfs/dbraw/zinc/51/96/74/345519674.db2.gz GRYYEXFAUFBREN-UHFFFAOYSA-N 0 0 158.270 0.833 10 0 ACAERN Nc1nc(Cn2cccn2)ns1 306653014 345519682 /nfs/dbraw/zinc/51/96/82/345519682.db2.gz GOIVHVCPTQEEEF-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN CC[C@@]1(C)C[C@H]1N1CNCC1=O 306653189 345519698 /nfs/dbraw/zinc/51/96/98/345519698.db2.gz IVIDIVBMZIPLBL-APPZFPTMSA-N 0 0 168.240 0.564 10 0 ACAERN CC[C@]1(C)C[C@H]1N1CNCC1=O 306653192 345519740 /nfs/dbraw/zinc/51/97/40/345519740.db2.gz IVIDIVBMZIPLBL-VXNVDRBHSA-N 0 0 168.240 0.564 10 0 ACAERN C[C@@H](Nc1nnnn1C)C(F)(F)F 306653808 345519790 /nfs/dbraw/zinc/51/97/90/345519790.db2.gz HCMWAYGNINPEKT-GSVOUGTGSA-N 0 0 195.148 0.573 10 0 ACAERN C[C@H](Nc1nnnn1C)C(F)(F)F 306653809 345519810 /nfs/dbraw/zinc/51/98/10/345519810.db2.gz HCMWAYGNINPEKT-VKHMYHEASA-N 0 0 195.148 0.573 10 0 ACAERN CC(C)[C@H](C)n1ncnc1CO 306652984 345519826 /nfs/dbraw/zinc/51/98/26/345519826.db2.gz GRSCVKLDQWKDJI-ZETCQYMHSA-N 0 0 169.228 0.987 10 0 ACAERN Cn1cnc(C(=O)c2ncccn2)c1 306652972 345519863 /nfs/dbraw/zinc/51/98/63/345519863.db2.gz GQQSCHSKIHZNTJ-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN CC1(C)C[C@]2(COC(=O)N2)CO1 306653371 345519870 /nfs/dbraw/zinc/51/98/70/345519870.db2.gz IWWFVVWGKUUHCD-QMMMGPOBSA-N 0 0 171.196 0.664 10 0 ACAERN CC(C)[C@@H](C)n1ncnc1CO 306652983 345519909 /nfs/dbraw/zinc/51/99/09/345519909.db2.gz GRSCVKLDQWKDJI-SSDOTTSWSA-N 0 0 169.228 0.987 10 0 ACAERN C[C@@H]([NH3+])c1cccnc1N1CC(O)C1 306654068 345520212 /nfs/dbraw/zinc/52/02/12/345520212.db2.gz HECOYIFIVZOPPU-SSDOTTSWSA-N 0 0 193.250 0.282 10 0 ACAERN Cc1nc(-c2ccncn2)n[nH]1 306654260 345520236 /nfs/dbraw/zinc/52/02/36/345520236.db2.gz JOOFEGRYDWSAHH-UHFFFAOYSA-N 0 0 161.168 0.570 10 0 ACAERN CC(C)[C@H](C)n1nc(N)nc1N 306654265 345520245 /nfs/dbraw/zinc/52/02/45/345520245.db2.gz JPNFFSYXJRVVGO-YFKPBYRVSA-N 0 0 169.232 0.660 10 0 ACAERN C[S@@](=O)Nc1ccc(N)nc1 306654513 345520260 /nfs/dbraw/zinc/52/02/60/345520260.db2.gz HLSMGPFQZDBBTL-LLVKDONJSA-N 0 0 171.225 0.369 10 0 ACAERN NS(=O)(=O)NC1CCC(F)CC1 306654699 345520267 /nfs/dbraw/zinc/52/02/67/345520267.db2.gz WMRNHCCVMLRQEH-UHFFFAOYSA-N 0 0 196.247 0.060 10 0 ACAERN C[C@@H](c1cnn(C)c1)n1cc[nH]c1=O 306654739 345520285 /nfs/dbraw/zinc/52/02/85/345520285.db2.gz WSFKBGFLKJKNDS-ZETCQYMHSA-N 0 0 192.222 0.519 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)C(F)F 306654438 345520308 /nfs/dbraw/zinc/52/03/08/345520308.db2.gz WFUFPPCRVNQZAR-SCDXWVJYSA-N 0 0 177.150 0.013 10 0 ACAERN C[C@H](c1cnn(C)c1)n1cc[nH]c1=O 306654738 345520313 /nfs/dbraw/zinc/52/03/13/345520313.db2.gz WSFKBGFLKJKNDS-SSDOTTSWSA-N 0 0 192.222 0.519 10 0 ACAERN Cc1ccc(CC(=O)[O-])nc1N 306653983 345520321 /nfs/dbraw/zinc/52/03/21/345520321.db2.gz VSBAWWAIFKXSBX-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN CC(C)[C@@H](C)n1nc(N)nc1N 306654264 345520334 /nfs/dbraw/zinc/52/03/34/345520334.db2.gz JPNFFSYXJRVVGO-RXMQYKEDSA-N 0 0 169.232 0.660 10 0 ACAERN NC(=O)N1CCCO[C@@H]2CCC[C@H]21 306654511 345520390 /nfs/dbraw/zinc/52/03/90/345520390.db2.gz HLMHWWVBIDEMRA-HTQZYQBOSA-N 0 0 184.239 0.709 10 0 ACAERN Cc1nccn1CC[C@@H]1CO1 306654780 345520449 /nfs/dbraw/zinc/52/04/49/345520449.db2.gz WZHISEYMGFFLEP-MRVPVSSYSA-N 0 0 152.197 0.980 10 0 ACAERN C[S@](=O)Nc1ccc(N)nc1 306654514 345520478 /nfs/dbraw/zinc/52/04/78/345520478.db2.gz HLSMGPFQZDBBTL-NSHDSACASA-N 0 0 171.225 0.369 10 0 ACAERN CC1(C(=O)N2CCC(=O)C2)CC1 306654909 345521012 /nfs/dbraw/zinc/52/10/12/345521012.db2.gz KCOSXHKSKCYEJB-UHFFFAOYSA-N 0 0 167.208 0.588 10 0 ACAERN C[C@]1([C@H]2COC(N)=N2)CCCS1 306655637 345521065 /nfs/dbraw/zinc/52/10/65/345521065.db2.gz YODOHCGBDMOLLQ-HTRCEHHLSA-N 0 0 186.280 0.986 10 0 ACAERN C[C@@]1([C@H]2COC(N)=N2)CCCS1 306655639 345521134 /nfs/dbraw/zinc/52/11/34/345521134.db2.gz YODOHCGBDMOLLQ-SVRRBLITSA-N 0 0 186.280 0.986 10 0 ACAERN Cc1nccn1CC[C@H]1CO1 306654781 345521171 /nfs/dbraw/zinc/52/11/71/345521171.db2.gz WZHISEYMGFFLEP-QMMMGPOBSA-N 0 0 152.197 0.980 10 0 ACAERN C[C@@]1([C@@H]2COC(N)=N2)CCCS1 306655640 345521195 /nfs/dbraw/zinc/52/11/95/345521195.db2.gz YODOHCGBDMOLLQ-XPUUQOCRSA-N 0 0 186.280 0.986 10 0 ACAERN C[C@]1([C@@H]2COC(N)=N2)CCCS1 306655638 345521261 /nfs/dbraw/zinc/52/12/61/345521261.db2.gz YODOHCGBDMOLLQ-POYBYMJQSA-N 0 0 186.280 0.986 10 0 ACAERN C[C@@H](C(F)F)N1CC(=O)CC1=O 306655882 345521326 /nfs/dbraw/zinc/52/13/26/345521326.db2.gz IUAAYPVGYVJRDG-BYPYZUCNSA-N 0 0 177.150 0.441 10 0 ACAERN O=Cc1ncncc1F 306655589 345521433 /nfs/dbraw/zinc/52/14/33/345521433.db2.gz YIAIGBMDBJPGDF-UHFFFAOYSA-N 0 0 126.090 0.428 10 0 ACAERN CC1(C)OCC[C@@H]1N1CCNC1=O 306656114 345521786 /nfs/dbraw/zinc/52/17/86/345521786.db2.gz ZICWDBUNFVDWNO-ZETCQYMHSA-N 0 0 184.239 0.579 10 0 ACAERN CC1(C)OCC[C@H]1N1CCNC1=O 306656113 345521803 /nfs/dbraw/zinc/52/18/03/345521803.db2.gz ZICWDBUNFVDWNO-SSDOTTSWSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@H](O)CCc1cn(C)cn1 306656734 345521880 /nfs/dbraw/zinc/52/18/80/345521880.db2.gz HHMKNTYDJKVOPE-SSDOTTSWSA-N 0 0 154.213 0.734 10 0 ACAERN C/C=C(/C)C(=O)N1CC[NH2+]CC1 306656000 345521890 /nfs/dbraw/zinc/52/18/90/345521890.db2.gz LDENRIAMJWNJPE-BAQGIRSFSA-N 0 0 168.240 0.384 10 0 ACAERN CN1CC(CNc2nncs2)C1 306656742 345521899 /nfs/dbraw/zinc/52/18/99/345521899.db2.gz JFERLCSDIGQSCA-UHFFFAOYSA-N 0 0 184.268 0.512 10 0 ACAERN C[C@H](C(F)F)N1CC(=O)CC1=O 306655883 345521942 /nfs/dbraw/zinc/52/19/42/345521942.db2.gz IUAAYPVGYVJRDG-SCSAIBSYSA-N 0 0 177.150 0.441 10 0 ACAERN C[C@H](O)CCc1cn(C)cn1 306656736 345521981 /nfs/dbraw/zinc/52/19/81/345521981.db2.gz HHMKNTYDJKVOPE-ZETCQYMHSA-N 0 0 154.213 0.734 10 0 ACAERN Cc1cc(C)c(CNC=O)cn1 306656326 345521992 /nfs/dbraw/zinc/52/19/92/345521992.db2.gz LOOYSWDSJUCCGY-UHFFFAOYSA-N 0 0 164.208 0.944 10 0 ACAERN CC(C)(CCO)Nc1ncnc(N)n1 306656714 345522032 /nfs/dbraw/zinc/52/20/32/345522032.db2.gz HGVFPZVWYNSCSQ-UHFFFAOYSA-N 0 0 197.242 0.027 10 0 ACAERN Cc1cc(C(=O)N2CCCN2)n(C)n1 306656960 345522467 /nfs/dbraw/zinc/52/24/67/345522467.db2.gz MEYBFHPWKWHANZ-UHFFFAOYSA-N 0 0 194.238 0.079 10 0 ACAERN Nc1nn(CC2CC2)c(=O)s1 306657295 345522775 /nfs/dbraw/zinc/52/27/75/345522775.db2.gz HTIVQTDBPYBKJS-UHFFFAOYSA-N 0 0 171.225 0.297 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1CN[C@H](C)C1=O 306657905 345522976 /nfs/dbraw/zinc/52/29/76/345522976.db2.gz NIPSNXMTKLFUFC-KHQFGBGNSA-N 0 0 182.267 0.953 10 0 ACAERN CC1(C)CN(c2nnco2)CCO1 306657383 345523052 /nfs/dbraw/zinc/52/30/52/345523052.db2.gz HXQOVZNRKLEAHT-UHFFFAOYSA-N 0 0 183.211 0.685 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1CN[C@@H](C)C1=O 306657907 345523137 /nfs/dbraw/zinc/52/31/37/345523137.db2.gz NIPSNXMTKLFUFC-OYNCUSHFSA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@]1(C)C[C@H]1N1CN[C@H](C)C1=O 306657906 345523162 /nfs/dbraw/zinc/52/31/62/345523162.db2.gz NIPSNXMTKLFUFC-NQMVMOMDSA-N 0 0 182.267 0.953 10 0 ACAERN Cc1nccc(-c2cc(N)n[nH]2)n1 306657526 345523170 /nfs/dbraw/zinc/52/31/70/345523170.db2.gz MWXSGJMSIRKXJJ-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN O=C1CNCN1CCC1CCOCC1 306657788 345523176 /nfs/dbraw/zinc/52/31/76/345523176.db2.gz IDVQIZGIHDBJLI-UHFFFAOYSA-N 0 0 198.266 0.192 10 0 ACAERN CC[C@]1(C)C[C@H]1N1CN[C@@H](C)C1=O 306657908 345523514 /nfs/dbraw/zinc/52/35/14/345523514.db2.gz NIPSNXMTKLFUFC-QXFUBDJGSA-N 0 0 182.267 0.953 10 0 ACAERN O=C1C2CCC(CC2)N1C[C@H]1CO1 306658271 345523656 /nfs/dbraw/zinc/52/36/56/345523656.db2.gz KPFZBTMFNGVCFJ-HACHORDNSA-N 0 0 181.235 0.786 10 0 ACAERN C[C@H]1COCCN1[C@H]1CCOC1=O 306658568 345523848 /nfs/dbraw/zinc/52/38/48/345523848.db2.gz ISNCNZBCHWFZRD-YUMQZZPRSA-N 0 0 185.223 0.023 10 0 ACAERN C[C@@H]1COCCN1[C@@H]1CCOC1=O 306658565 345523886 /nfs/dbraw/zinc/52/38/86/345523886.db2.gz ISNCNZBCHWFZRD-HTQZYQBOSA-N 0 0 185.223 0.023 10 0 ACAERN CC1CCN(C(=O)C2COC2)CC1 306658205 345523903 /nfs/dbraw/zinc/52/39/03/345523903.db2.gz INARGQOSGHRCIQ-UHFFFAOYSA-N 0 0 183.251 0.891 10 0 ACAERN Cc1nc(C)c(F)c(NCC(N)=O)n1 306658219 345523961 /nfs/dbraw/zinc/52/39/61/345523961.db2.gz IORSIMYKXKXIOY-UHFFFAOYSA-N 0 0 198.201 0.130 10 0 ACAERN C[C@H]1COCCN1[C@@H]1CCOC1=O 306658566 345524071 /nfs/dbraw/zinc/52/40/71/345524071.db2.gz ISNCNZBCHWFZRD-JGVFFNPUSA-N 0 0 185.223 0.023 10 0 ACAERN Cc1cc(Cc2nc(CN)no2)no1 306658623 345524088 /nfs/dbraw/zinc/52/40/88/345524088.db2.gz IYEGSMHUYAZRPJ-UHFFFAOYSA-N 0 0 194.194 0.416 10 0 ACAERN CO[C@H]1COCC[C@@]1(O)c1ccc[nH]1 306659260 345524437 /nfs/dbraw/zinc/52/44/37/345524437.db2.gz LHUKQRPGSLBNCS-VHSXEESVSA-N 0 0 197.234 0.638 10 0 ACAERN CCNc1cc(C(N)=S)cnn1 306659187 345524520 /nfs/dbraw/zinc/52/45/20/345524520.db2.gz ORQXMTNERRYKDL-UHFFFAOYSA-N 0 0 182.252 0.543 10 0 ACAERN O=C1NCCN1Cc1ncccn1 306658904 345524527 /nfs/dbraw/zinc/52/45/27/345524527.db2.gz LASBGSGLUOZKLM-UHFFFAOYSA-N 0 0 178.195 0.002 10 0 ACAERN C/C=C/CCN1C(=O)N[C@@H](C)C1=O 306659046 345524534 /nfs/dbraw/zinc/52/45/34/345524534.db2.gz JHHIPHHDHWYLBU-SDLBARTOSA-N 0 0 182.223 0.893 10 0 ACAERN CO[C@H]1COCC[C@]1(O)c1ccc[nH]1 306659259 345524598 /nfs/dbraw/zinc/52/45/98/345524598.db2.gz LHUKQRPGSLBNCS-UWVGGRQHSA-N 0 0 197.234 0.638 10 0 ACAERN CNC(=O)COc1ccsc1 306659300 345524605 /nfs/dbraw/zinc/52/46/05/345524605.db2.gz LKSRPAPJDNIBSB-UHFFFAOYSA-N 0 0 171.221 0.873 10 0 ACAERN C/C=C/CCN1C(=O)N[C@H](C)C1=O 306659045 345524653 /nfs/dbraw/zinc/52/46/53/345524653.db2.gz JHHIPHHDHWYLBU-KGGZQZJCSA-N 0 0 182.223 0.893 10 0 ACAERN CO[C@@H]1COCC[C@]1(O)c1ccc[nH]1 306659261 345524691 /nfs/dbraw/zinc/52/46/91/345524691.db2.gz LHUKQRPGSLBNCS-ZJUUUORDSA-N 0 0 197.234 0.638 10 0 ACAERN Cc1ncc(C(N)=S)c(=O)[nH]1 306659498 345524716 /nfs/dbraw/zinc/52/47/16/345524716.db2.gz LNAFVKIDNCIZRL-UHFFFAOYSA-N 0 0 169.209 0.125 10 0 ACAERN Cn1cc([C@H](N)C(F)(F)F)nn1 306660093 345525150 /nfs/dbraw/zinc/52/51/50/345525150.db2.gz MHEGNVMKBNGENO-BYPYZUCNSA-N 0 0 180.133 0.377 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1NC=O 306660751 345525161 /nfs/dbraw/zinc/52/51/61/345525161.db2.gz NEWBRDJZKDGCEM-DSYKOEDSSA-N 0 0 143.186 0.298 10 0 ACAERN Cn1cc([C@@H](N)C(F)(F)F)nn1 306660098 345525169 /nfs/dbraw/zinc/52/51/69/345525169.db2.gz MHEGNVMKBNGENO-SCSAIBSYSA-N 0 0 180.133 0.377 10 0 ACAERN C[C@@H](NC1CN(C)C1)C(F)F 306659931 345525198 /nfs/dbraw/zinc/52/51/98/345525198.db2.gz MBGXBSCNKSZTQY-RXMQYKEDSA-N 0 0 164.199 0.544 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1NC=O 306660754 345525457 /nfs/dbraw/zinc/52/54/57/345525457.db2.gz NEWBRDJZKDGCEM-VQVTYTSYSA-N 0 0 143.186 0.298 10 0 ACAERN NC1=NC(=O)N(C2CC2)C12CSC2 306660893 345525244 /nfs/dbraw/zinc/52/52/44/345525244.db2.gz QZXHDMMNPPKZSG-UHFFFAOYSA-N 0 0 197.263 0.427 10 0 ACAERN C[C@H](NC1CN(C)C1)C(F)F 306659932 345525248 /nfs/dbraw/zinc/52/52/48/345525248.db2.gz MBGXBSCNKSZTQY-YFKPBYRVSA-N 0 0 164.199 0.544 10 0 ACAERN O=C1CC[C@H](CNc2cn[nH]c2)N1 306660518 345525276 /nfs/dbraw/zinc/52/52/76/345525276.db2.gz QNRNWHQEYNRPDX-ZCFIWIBFSA-N 0 0 180.211 0.100 10 0 ACAERN Cc1cc(N)nn1[S@](=O)C(C)C 306660902 345525285 /nfs/dbraw/zinc/52/52/85/345525285.db2.gz RAOPZLJSLDFURA-GFCCVEGCSA-N 0 0 187.268 0.694 10 0 ACAERN C[C@@H]1C[C@@H](NC=O)[C@@H](C)O1 306660752 345525327 /nfs/dbraw/zinc/52/53/27/345525327.db2.gz NEWBRDJZKDGCEM-FSDSQADBSA-N 0 0 143.186 0.298 10 0 ACAERN O=C1CC[C@@H](CNc2cn[nH]c2)N1 306660517 345525339 /nfs/dbraw/zinc/52/53/39/345525339.db2.gz QNRNWHQEYNRPDX-LURJTMIESA-N 0 0 180.211 0.100 10 0 ACAERN Cc1cc(N)nn1[S@@](=O)C(C)C 306660903 345525382 /nfs/dbraw/zinc/52/53/82/345525382.db2.gz RAOPZLJSLDFURA-LBPRGKRZSA-N 0 0 187.268 0.694 10 0 ACAERN C[C@@H]1C[C@H](NC=O)[C@@H](C)O1 306660753 345525486 /nfs/dbraw/zinc/52/54/86/345525486.db2.gz NEWBRDJZKDGCEM-QYNIQEEDSA-N 0 0 143.186 0.298 10 0 ACAERN CS(C)(=O)=NCc1cccc(N)n1 306660101 345525519 /nfs/dbraw/zinc/52/55/19/345525519.db2.gz PYAOCJNYVHTFOO-UHFFFAOYSA-N 0 0 199.279 0.891 10 0 ACAERN Cc1nn([S@](C)=O)c(C)c1N 306661644 345525914 /nfs/dbraw/zinc/52/59/14/345525914.db2.gz SCRHZAIVDKJRNJ-NSHDSACASA-N 0 0 173.241 0.224 10 0 ACAERN CCC[S@](=O)n1cc(N)cn1 306661481 345526038 /nfs/dbraw/zinc/52/60/38/345526038.db2.gz RVJJWTIOOMJEJZ-NSHDSACASA-N 0 0 173.241 0.387 10 0 ACAERN CCC[S@@](=O)n1cc(N)cn1 306661480 345526039 /nfs/dbraw/zinc/52/60/39/345526039.db2.gz RVJJWTIOOMJEJZ-LLVKDONJSA-N 0 0 173.241 0.387 10 0 ACAERN CC1(C)C[C@@]2(CO1)NC(=O)N=C2N 306661310 345526092 /nfs/dbraw/zinc/52/60/92/345526092.db2.gz RQMVAJLQGLLNJS-QMMMGPOBSA-N 0 0 183.211 0.005 10 0 ACAERN O=CNCc1ccc(=O)[nH]c1 306661724 345526133 /nfs/dbraw/zinc/52/61/33/345526133.db2.gz OREBKWVKEUZCFI-UHFFFAOYSA-N 0 0 152.153 0.033 10 0 ACAERN Cc1nn([S@@](C)=O)c(C)c1N 306661643 345526148 /nfs/dbraw/zinc/52/61/48/345526148.db2.gz SCRHZAIVDKJRNJ-LLVKDONJSA-N 0 0 173.241 0.224 10 0 ACAERN CC1(C)C[C@]2(CO1)NC(=O)N=C2N 306661309 345526185 /nfs/dbraw/zinc/52/61/85/345526185.db2.gz RQMVAJLQGLLNJS-MRVPVSSYSA-N 0 0 183.211 0.005 10 0 ACAERN C/C(=C/[C@H](C)C[NH3+])C(=O)[O-] 306662227 345526293 /nfs/dbraw/zinc/52/62/93/345526293.db2.gz TUGGIBGPJQNNJF-LPHWOVDOSA-N 0 0 143.186 0.612 10 0 ACAERN C/C(=C/[C@@H](C)C[NH3+])C(=O)[O-] 306662228 345526302 /nfs/dbraw/zinc/52/63/02/345526302.db2.gz TUGGIBGPJQNNJF-NSHLVMESSA-N 0 0 143.186 0.612 10 0 ACAERN CC1(C)CC[C@H]1N1CC(=O)NC1=O 306662441 345526480 /nfs/dbraw/zinc/52/64/80/345526480.db2.gz UBPYINUFUJOINM-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN CC1(C)CC[C@@H]1N1CC(=O)NC1=O 306662440 345526526 /nfs/dbraw/zinc/52/65/26/345526526.db2.gz UBPYINUFUJOINM-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN Nc1cnn([S@@](=O)C2CCCC2)c1 306662216 345526532 /nfs/dbraw/zinc/52/65/32/345526532.db2.gz SZVNONDZYRNCJY-ZDUSSCGKSA-N 0 0 199.279 0.920 10 0 ACAERN C[C@]1(CN2CCNC2=O)CCOC1 306662218 345526563 /nfs/dbraw/zinc/52/65/63/345526563.db2.gz SZZKGLXWKIKBPU-SECBINFHSA-N 0 0 184.239 0.438 10 0 ACAERN Nc1cnn([S@](=O)C2CCCC2)c1 306662215 345526564 /nfs/dbraw/zinc/52/65/64/345526564.db2.gz SZVNONDZYRNCJY-CYBMUJFWSA-N 0 0 199.279 0.920 10 0 ACAERN C[C@@]1(CN2CCNC2=O)CCOC1 306662219 345526605 /nfs/dbraw/zinc/52/66/05/345526605.db2.gz SZZKGLXWKIKBPU-VIFPVBQESA-N 0 0 184.239 0.438 10 0 ACAERN CN(C#N)Cc1cc[nH]n1 306662975 345526958 /nfs/dbraw/zinc/52/69/58/345526958.db2.gz UWYXRGLZIARQGU-UHFFFAOYSA-N 0 0 136.158 0.323 10 0 ACAERN CN(Cc1cnns1)C(N)=S 306662948 345526959 /nfs/dbraw/zinc/52/69/59/345526959.db2.gz UVEVDSIIZQAZBE-UHFFFAOYSA-N 0 0 188.281 0.214 10 0 ACAERN C[C@]1(CNC=O)CCOC1 306662999 345527004 /nfs/dbraw/zinc/52/70/04/345527004.db2.gz UZIQRDKQPIEMHY-SSDOTTSWSA-N 0 0 143.186 0.159 10 0 ACAERN C[C@@]1(CNC=O)CCOC1 306663000 345527025 /nfs/dbraw/zinc/52/70/25/345527025.db2.gz UZIQRDKQPIEMHY-ZETCQYMHSA-N 0 0 143.186 0.159 10 0 ACAERN CC(C)[C@@]1(C)C[C@@H]1N1CNCC1=O 306662681 345527028 /nfs/dbraw/zinc/52/70/28/345527028.db2.gz ULYPGYCYCPMWFG-WCBMZHEXSA-N 0 0 182.267 0.810 10 0 ACAERN CC(C)[C@]1(C)C[C@H]1N1CNCC1=O 306662680 345527085 /nfs/dbraw/zinc/52/70/85/345527085.db2.gz ULYPGYCYCPMWFG-SCZZXKLOSA-N 0 0 182.267 0.810 10 0 ACAERN CN(c1ccccc1N)[S@@](C)=O 306663103 345527161 /nfs/dbraw/zinc/52/71/61/345527161.db2.gz QIZASRZMVBNOPP-GFCCVEGCSA-N 0 0 184.264 0.999 10 0 ACAERN CN(c1ccccc1N)[S@](C)=O 306663104 345527244 /nfs/dbraw/zinc/52/72/44/345527244.db2.gz QIZASRZMVBNOPP-LBPRGKRZSA-N 0 0 184.264 0.999 10 0 ACAERN CC(C)[C@@]1(C)C[C@H]1N1CNCC1=O 306662679 345527260 /nfs/dbraw/zinc/52/72/60/345527260.db2.gz ULYPGYCYCPMWFG-PSASIEDQSA-N 0 0 182.267 0.810 10 0 ACAERN CC(C)[C@]1(C)C[C@@H]1N1CNCC1=O 306662682 345527325 /nfs/dbraw/zinc/52/73/25/345527325.db2.gz ULYPGYCYCPMWFG-WPRPVWTQSA-N 0 0 182.267 0.810 10 0 ACAERN CN(C)C(C)(C)c1ncnc(N)n1 306664067 345527596 /nfs/dbraw/zinc/52/75/96/345527596.db2.gz RNJCCLPDIPLYTP-UHFFFAOYSA-N 0 0 181.243 0.251 10 0 ACAERN CC[C@@H](OC)[C@H]1CNC(=O)O1 306664281 345527636 /nfs/dbraw/zinc/52/76/36/345527636.db2.gz WSOQFKQEQAXLLF-PHDIDXHHSA-N 0 0 159.185 0.520 10 0 ACAERN CC1(C)C[C@](N)(c2ncon2)CO1 306663445 345527648 /nfs/dbraw/zinc/52/76/48/345527648.db2.gz VOTFBZNRQXFWCE-MRVPVSSYSA-N 0 0 183.211 0.423 10 0 ACAERN C[C@@]1(Cn2cc[nH]c2=O)CCOC1 306663598 345527659 /nfs/dbraw/zinc/52/76/59/345527659.db2.gz VYYCGCBMTWZCDX-VIFPVBQESA-N 0 0 182.223 0.603 10 0 ACAERN NC(=O)N1C[C@H]2CCCC[C@H]21 306663786 345527668 /nfs/dbraw/zinc/52/76/68/345527668.db2.gz RBZVNGWKXLPAAJ-RNFRBKRXSA-N 0 0 154.213 0.940 10 0 ACAERN C[C@]1(Cn2cc[nH]c2=O)CCOC1 306663597 345527670 /nfs/dbraw/zinc/52/76/70/345527670.db2.gz VYYCGCBMTWZCDX-SECBINFHSA-N 0 0 182.223 0.603 10 0 ACAERN CC1(C)C[C@@](N)(c2ncon2)CO1 306663446 345527709 /nfs/dbraw/zinc/52/77/09/345527709.db2.gz VOTFBZNRQXFWCE-QMMMGPOBSA-N 0 0 183.211 0.423 10 0 ACAERN CC[C@H](OC)[C@H]1CNC(=O)O1 306664273 345527844 /nfs/dbraw/zinc/52/78/44/345527844.db2.gz WSOQFKQEQAXLLF-NTSWFWBYSA-N 0 0 159.185 0.520 10 0 ACAERN Cc1c(N)n[nH]c1-c1ccncn1 306663585 345527909 /nfs/dbraw/zinc/52/79/09/345527909.db2.gz VXYHSZUHRMATCW-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CC[C@H](OC)[C@@H]1CNC(=O)O1 306664298 345527982 /nfs/dbraw/zinc/52/79/82/345527982.db2.gz WSOQFKQEQAXLLF-WDSKDSINSA-N 0 0 159.185 0.520 10 0 ACAERN CC[C@@H](OC)[C@@H]1CNC(=O)O1 306664289 345528003 /nfs/dbraw/zinc/52/80/03/345528003.db2.gz WSOQFKQEQAXLLF-RITPCOANSA-N 0 0 159.185 0.520 10 0 ACAERN C=CC(=O)N1CCc2[nH]cnc2C1 306663708 345528010 /nfs/dbraw/zinc/52/80/10/345528010.db2.gz WCLPAGHZBFDNTO-UHFFFAOYSA-N 0 0 177.207 0.480 10 0 ACAERN CC(C)[C@@H]1[C@@H](C)NCCS1(=O)=O 306665089 345528236 /nfs/dbraw/zinc/52/82/36/345528236.db2.gz XSUYXSKIFJADQI-HTQZYQBOSA-N 0 0 191.296 0.418 10 0 ACAERN CCC1(NC(N)=S)CC1 306664452 345528306 /nfs/dbraw/zinc/52/83/06/345528306.db2.gz SAUCXEHVTCCRFN-UHFFFAOYSA-N 0 0 144.243 0.762 10 0 ACAERN CC(C)[C@H]1[C@@H](C)NCCS1(=O)=O 306665091 345528328 /nfs/dbraw/zinc/52/83/28/345528328.db2.gz XSUYXSKIFJADQI-SFYZADRCSA-N 0 0 191.296 0.418 10 0 ACAERN CNC(=S)NCc1ccc(=O)[nH]c1 306664661 345528393 /nfs/dbraw/zinc/52/83/93/345528393.db2.gz SGZHGNXMODTBDQ-UHFFFAOYSA-N 0 0 197.263 0.381 10 0 ACAERN CC(C)[C@@H]1[C@H](C)NCCS1(=O)=O 306665090 345528412 /nfs/dbraw/zinc/52/84/12/345528412.db2.gz XSUYXSKIFJADQI-JGVFFNPUSA-N 0 0 191.296 0.418 10 0 ACAERN Nc1nnc(-c2ccncn2)s1 306665318 345528820 /nfs/dbraw/zinc/52/88/20/345528820.db2.gz YCKNVRDDWPUJOI-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN CCn1ncnc1CN(C)C 306665424 345528874 /nfs/dbraw/zinc/52/88/74/345528874.db2.gz UATNHZPYKWCNSJ-UHFFFAOYSA-N 0 0 154.217 0.360 10 0 ACAERN O=C(CO)Nc1cc(O)cc(F)c1 306665383 345528881 /nfs/dbraw/zinc/52/88/81/345528881.db2.gz TYGXBVXIFXQGOL-UHFFFAOYSA-N 0 0 185.154 0.462 10 0 ACAERN CC(C)[C@H]1[C@H](C)NCCS1(=O)=O 306665092 345529116 /nfs/dbraw/zinc/52/91/16/345529116.db2.gz XSUYXSKIFJADQI-YUMQZZPRSA-N 0 0 191.296 0.418 10 0 ACAERN CN1CC(Cn2cc[nH]c2=S)C1 306666238 345529421 /nfs/dbraw/zinc/52/94/21/345529421.db2.gz UZJUXULXQHDVSE-UHFFFAOYSA-N 0 0 183.280 0.733 10 0 ACAERN CNC(=O)N1CC[C@@H]1C 306666982 345529466 /nfs/dbraw/zinc/52/94/66/345529466.db2.gz JKUQZZMKQVKYEH-YFKPBYRVSA-N 0 0 128.175 0.420 10 0 ACAERN CNC(=O)N1CC[C@H]1C 306666976 345529491 /nfs/dbraw/zinc/52/94/91/345529491.db2.gz JKUQZZMKQVKYEH-RXMQYKEDSA-N 0 0 128.175 0.420 10 0 ACAERN Cc1ccc(-c2nnc(N)s2)nn1 306666319 345529499 /nfs/dbraw/zinc/52/94/99/345529499.db2.gz ZGOGGYKATASFAN-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN CCCC(=O)N1CCC(=O)C1 306666348 345529568 /nfs/dbraw/zinc/52/95/68/345529568.db2.gz ZJMZVAJBXCQKGP-UHFFFAOYSA-N 0 0 155.197 0.588 10 0 ACAERN O=C(C1CCCCC1)N1C[C@H](O)CO1 306666963 345529638 /nfs/dbraw/zinc/52/96/38/345529638.db2.gz GJNYUMVUNSRSJK-VIFPVBQESA-N 0 0 199.250 0.701 10 0 ACAERN Cc1c[nH]nc1-c1cc(N)n(C)n1 306666732 345529754 /nfs/dbraw/zinc/52/97/54/345529754.db2.gz GFJPKYNWBDETRW-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN CC1(C)CC2(COC(N)=N2)C1 306666417 345529824 /nfs/dbraw/zinc/52/98/24/345529824.db2.gz ZQVUTXXGRXSDHD-UHFFFAOYSA-N 0 0 154.213 0.890 10 0 ACAERN C[C@@H](C1CCOCC1)n1cnc(N)n1 306667196 345529990 /nfs/dbraw/zinc/52/99/90/345529990.db2.gz AFKXYBXAIWJDDA-ZETCQYMHSA-N 0 0 196.254 0.848 10 0 ACAERN CC(C)C(=O)N[C@H]1CC[C@@H](O)C1 306667039 345530015 /nfs/dbraw/zinc/53/00/15/345530015.db2.gz DJEVOXYEAXLMGO-JGVFFNPUSA-N 0 0 171.240 0.672 10 0 ACAERN Cc1ncc(-n2cc(C)c(N)n2)cn1 306667511 345530041 /nfs/dbraw/zinc/53/00/41/345530041.db2.gz DOAPXJSTTQUBJE-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@H](C1CCOCC1)n1cnc(N)n1 306667195 345530091 /nfs/dbraw/zinc/53/00/91/345530091.db2.gz AFKXYBXAIWJDDA-SSDOTTSWSA-N 0 0 196.254 0.848 10 0 ACAERN CC1(O)CN([C@H]2CCCC2=O)C1 306667033 345530098 /nfs/dbraw/zinc/53/00/98/345530098.db2.gz DIVUGRNLNZDRDN-ZETCQYMHSA-N 0 0 169.224 0.175 10 0 ACAERN C[C@H]1OCC[C@@H]1Nc1ncnc(N)n1 306667070 345530104 /nfs/dbraw/zinc/53/01/04/345530104.db2.gz JMFOFTZNKMXFLE-RITPCOANSA-N 0 0 195.226 0.043 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1ncnc(N)n1 306667065 345530151 /nfs/dbraw/zinc/53/01/51/345530151.db2.gz JMFOFTZNKMXFLE-PHDIDXHHSA-N 0 0 195.226 0.043 10 0 ACAERN CC(=O)c1cccnc1N1CC(O)C1 306667575 345530227 /nfs/dbraw/zinc/53/02/27/345530227.db2.gz DYXXCUCIYYSMJI-UHFFFAOYSA-N 0 0 192.218 0.465 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1ncnc(N)n1 306667074 345530246 /nfs/dbraw/zinc/53/02/46/345530246.db2.gz JMFOFTZNKMXFLE-WDSKDSINSA-N 0 0 195.226 0.043 10 0 ACAERN OC[C@H](NO)c1cccc(O)c1 306667578 345530295 /nfs/dbraw/zinc/53/02/95/345530295.db2.gz DZKHHYCSPKRTFD-QMMMGPOBSA-N 0 0 169.180 0.404 10 0 ACAERN CCOC(=O)N1C[C@H](O)CC[C@H]1C 306667561 345530317 /nfs/dbraw/zinc/53/03/17/345530317.db2.gz DWIFBXFEJOLALC-HTQZYQBOSA-N 0 0 187.239 0.988 10 0 ACAERN C[C@@H]1OCC[C@H]1Nc1ncnc(N)n1 306667060 345530356 /nfs/dbraw/zinc/53/03/56/345530356.db2.gz JMFOFTZNKMXFLE-NTSWFWBYSA-N 0 0 195.226 0.043 10 0 ACAERN CC1(O)CN([C@@H]2CCCC2=O)C1 306667031 345530362 /nfs/dbraw/zinc/53/03/62/345530362.db2.gz DIVUGRNLNZDRDN-SSDOTTSWSA-N 0 0 169.224 0.175 10 0 ACAERN Nc1ccc(Cn2cc[nH]c2=O)cn1 306668203 345530604 /nfs/dbraw/zinc/53/06/04/345530604.db2.gz KDSYHLWPNDJXFB-UHFFFAOYSA-N 0 0 190.206 0.202 10 0 ACAERN CN(C)[C@@H]1CC(C)(C)OC1=O 306668173 345530608 /nfs/dbraw/zinc/53/06/08/345530608.db2.gz JZUFWDGCYDLWPQ-ZCFIWIBFSA-N 0 0 157.213 0.642 10 0 ACAERN Cc1cnc(=O)[nH]c1[C@H]1CCOC1 306668411 345530731 /nfs/dbraw/zinc/53/07/31/345530731.db2.gz WIAXDKWRASQXER-ZETCQYMHSA-N 0 0 180.207 0.995 10 0 ACAERN CN(C)[C@H]1CC(C)(C)OC1=O 306668172 345530984 /nfs/dbraw/zinc/53/09/84/345530984.db2.gz JZUFWDGCYDLWPQ-LURJTMIESA-N 0 0 157.213 0.642 10 0 ACAERN Cc1cnc(=O)[nH]c1[C@@H]1CCOC1 306668410 345531047 /nfs/dbraw/zinc/53/10/47/345531047.db2.gz WIAXDKWRASQXER-SSDOTTSWSA-N 0 0 180.207 0.995 10 0 ACAERN Cn1nccc1NC(=O)[C@@H]1CCO1 306668735 345531231 /nfs/dbraw/zinc/53/12/31/345531231.db2.gz GBPCOAIRAXDZMG-LURJTMIESA-N 0 0 181.195 0.148 10 0 ACAERN C[C@H]1CCC[C@H](c2nnn(C)n2)N1 306668666 345531273 /nfs/dbraw/zinc/53/12/73/345531273.db2.gz WLOZHSXCJFIBTP-NKWVEPMBSA-N 0 0 181.243 0.413 10 0 ACAERN C[C@@H]1CCC[C@@H](c2nnn(C)n2)N1 306668668 345531323 /nfs/dbraw/zinc/53/13/23/345531323.db2.gz WLOZHSXCJFIBTP-RQJHMYQMSA-N 0 0 181.243 0.413 10 0 ACAERN CNc1cncc(N2CC(C)(O)C2)n1 306668921 345531393 /nfs/dbraw/zinc/53/13/93/345531393.db2.gz GHTGTRYFZFQTJA-UHFFFAOYSA-N 0 0 194.238 0.089 10 0 ACAERN C[C@H]1CCC[C@@H](c2nnn(C)n2)N1 306668665 345531416 /nfs/dbraw/zinc/53/14/16/345531416.db2.gz WLOZHSXCJFIBTP-BQBZGAKWSA-N 0 0 181.243 0.413 10 0 ACAERN C[C@@H]1CCC[C@H](c2nnn(C)n2)N1 306668667 345531456 /nfs/dbraw/zinc/53/14/56/345531456.db2.gz WLOZHSXCJFIBTP-RNFRBKRXSA-N 0 0 181.243 0.413 10 0 ACAERN Cn1nccc1NC(=O)[C@H]1CCO1 306668738 345531471 /nfs/dbraw/zinc/53/14/71/345531471.db2.gz GBPCOAIRAXDZMG-ZCFIWIBFSA-N 0 0 181.195 0.148 10 0 ACAERN CCC1(O)CN(c2cc(N)ns2)C1 306669301 345531844 /nfs/dbraw/zinc/53/18/44/345531844.db2.gz WTHLNCGCUTZSNT-UHFFFAOYSA-N 0 0 199.279 0.686 10 0 ACAERN Cc1nnc(CN2CCNC2=O)s1 306670685 345532483 /nfs/dbraw/zinc/53/24/83/345532483.db2.gz DGTCWFQHGPAMER-UHFFFAOYSA-N 0 0 198.251 0.372 10 0 ACAERN CNc1ccnc(C(=O)NCCF)c1 306670382 345532603 /nfs/dbraw/zinc/53/26/03/345532603.db2.gz LRZCPSTZKJEENT-UHFFFAOYSA-N 0 0 197.213 0.823 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1nccn1C 306671795 345533062 /nfs/dbraw/zinc/53/30/62/345533062.db2.gz ZKWAXCGEEMAHLA-BQBZGAKWSA-N 0 0 179.223 0.412 10 0 ACAERN CC1(O)CN(c2ncc(N)s2)C1 306671629 345533086 /nfs/dbraw/zinc/53/30/86/345533086.db2.gz ZFPPOGSUJHYEGH-UHFFFAOYSA-N 0 0 185.252 0.296 10 0 ACAERN CC(=O)CN1C(=O)C2CCC1CC2 306671330 345533152 /nfs/dbraw/zinc/53/31/52/345533152.db2.gz YOULTWMSJNSCDI-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H]1NC(=O)C[C@@H]1c1nccn1C 306671798 345533236 /nfs/dbraw/zinc/53/32/36/345533236.db2.gz ZKWAXCGEEMAHLA-RQJHMYQMSA-N 0 0 179.223 0.412 10 0 ACAERN C[C@H]1NC(=O)C[C@H]1c1nccn1C 306671797 345533327 /nfs/dbraw/zinc/53/33/27/345533327.db2.gz ZKWAXCGEEMAHLA-RNFRBKRXSA-N 0 0 179.223 0.412 10 0 ACAERN CC[C@@H]1C[C@H]1CN1C(=O)C=CC1=O 306671253 345533345 /nfs/dbraw/zinc/53/33/45/345533345.db2.gz YKPFAFXUSXGOIH-SFYZADRCSA-N 0 0 179.219 0.958 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1nccn1C 306671796 345533420 /nfs/dbraw/zinc/53/34/20/345533420.db2.gz ZKWAXCGEEMAHLA-NKWVEPMBSA-N 0 0 179.223 0.412 10 0 ACAERN CNC(=O)N[C@H]1[C@H]2CCC[C@H]21 306672611 345533621 /nfs/dbraw/zinc/53/36/21/345533621.db2.gz MGGZENWTTPISCS-KVSKUHBBSA-N 0 0 154.213 0.714 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1cccnn1 306672298 345533670 /nfs/dbraw/zinc/53/36/70/345533670.db2.gz AGHRECOKXAAGBU-NKWVEPMBSA-N 0 0 165.196 0.269 10 0 ACAERN CO[C@@]1(C(=O)[O-])CC[N@H+](C)C[C@@H]1C 306672568 345533696 /nfs/dbraw/zinc/53/36/96/345533696.db2.gz HIRDNEGONMLOAO-CBAPKCEASA-N 0 0 187.239 0.428 10 0 ACAERN CO[C@]1(C(=O)[O-])CC[N@H+](C)C[C@@H]1C 306672569 345533731 /nfs/dbraw/zinc/53/37/31/345533731.db2.gz HIRDNEGONMLOAO-IONNQARKSA-N 0 0 187.239 0.428 10 0 ACAERN COc1cncc(N)c1F 306672283 345533780 /nfs/dbraw/zinc/53/37/80/345533780.db2.gz ANDITDCQGVVQEX-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN CO[C@@]1(C(=O)[O-])CC[N@H+](C)C[C@H]1C 306672567 345533785 /nfs/dbraw/zinc/53/37/85/345533785.db2.gz HIRDNEGONMLOAO-APPZFPTMSA-N 0 0 187.239 0.428 10 0 ACAERN O=C(OC1CC1)C1=COCC1 306672507 345533928 /nfs/dbraw/zinc/53/39/28/345533928.db2.gz MDXDFWGVPPQEST-UHFFFAOYSA-N 0 0 154.165 0.996 10 0 ACAERN CO[C@]1(C(=O)[O-])CC[N@H+](C)C[C@H]1C 306672570 345533981 /nfs/dbraw/zinc/53/39/81/345533981.db2.gz HIRDNEGONMLOAO-VXNVDRBHSA-N 0 0 187.239 0.428 10 0 ACAERN CNC(=O)N[C@@H]1[C@H]2CCC[C@H]21 306672612 345533990 /nfs/dbraw/zinc/53/39/90/345533990.db2.gz MGGZENWTTPISCS-ZMONIFLSSA-N 0 0 154.213 0.714 10 0 ACAERN O=c1[nH]ccn1CCC1CCOCC1 306672630 345534274 /nfs/dbraw/zinc/53/42/74/345534274.db2.gz MHBUJQRSNAHKQX-UHFFFAOYSA-N 0 0 196.250 0.993 10 0 ACAERN CCC(C)(C)[C@@H](O)C(N)=O 306672877 345534480 /nfs/dbraw/zinc/53/44/80/345534480.db2.gz BMAVAJGWCLKGLJ-YFKPBYRVSA-N 0 0 145.202 0.269 10 0 ACAERN O=C([O-])/C=C/C[NH+]1CC=CC1 306673675 345534812 /nfs/dbraw/zinc/53/48/12/345534812.db2.gz OFEBXOHVJYCCCD-ONEGZZNKSA-N 0 0 153.181 0.499 10 0 ACAERN CCC(=O)N(C)[C@H]1CCCNC1=O 306673467 345534888 /nfs/dbraw/zinc/53/48/88/345534888.db2.gz NUSHTHYCLJWRJS-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN O=C1NC[C@H](CNc2ccccn2)O1 306673768 345535031 /nfs/dbraw/zinc/53/50/31/345535031.db2.gz OKEIHZZFBUXVKV-ZETCQYMHSA-N 0 0 193.206 0.602 10 0 ACAERN CCC(=O)N(C)[C@@H]1CCCNC1=O 306673466 345535110 /nfs/dbraw/zinc/53/51/10/345535110.db2.gz NUSHTHYCLJWRJS-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN O=C1NC[C@@H](CNc2ccccn2)O1 306673767 345535130 /nfs/dbraw/zinc/53/51/30/345535130.db2.gz OKEIHZZFBUXVKV-SSDOTTSWSA-N 0 0 193.206 0.602 10 0 ACAERN C[C@H]1C[C@@H]1N1C(=O)NC(C)(C)C1=O 306673991 345535411 /nfs/dbraw/zinc/53/54/11/345535411.db2.gz PAJQGBXPSVIZCV-WDSKDSINSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@@H]1C[C@@H]1N1C(=O)NC(C)(C)C1=O 306673990 345535440 /nfs/dbraw/zinc/53/54/40/345535440.db2.gz PAJQGBXPSVIZCV-RITPCOANSA-N 0 0 182.223 0.725 10 0 ACAERN CN1CC(=O)N(CC(C)(C)C)C1=O 306674179 345535441 /nfs/dbraw/zinc/53/54/41/345535441.db2.gz PRYJTDTVHKMVJF-UHFFFAOYSA-N 0 0 184.239 0.927 10 0 ACAERN CC1(C)[C@H]2C(=O)N(C3CC3)C(=O)[C@H]21 306674050 345535454 /nfs/dbraw/zinc/53/54/54/345535454.db2.gz PFSPICMKZPLERU-KNVOCYPGSA-N 0 0 179.219 0.790 10 0 ACAERN Cc1cc(C)n(CC2(CO)COC2)n1 306673953 345535488 /nfs/dbraw/zinc/53/54/88/345535488.db2.gz OXPGXLSXHBPDCE-UHFFFAOYSA-N 0 0 196.250 0.509 10 0 ACAERN C[C@@H]1C[C@H]1N1C(=O)NC(C)(C)C1=O 306673989 345535512 /nfs/dbraw/zinc/53/55/12/345535512.db2.gz PAJQGBXPSVIZCV-PHDIDXHHSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@H]1C[C@H]1N1C(=O)NC(C)(C)C1=O 306673988 345535646 /nfs/dbraw/zinc/53/56/46/345535646.db2.gz PAJQGBXPSVIZCV-NTSWFWBYSA-N 0 0 182.223 0.725 10 0 ACAERN CCNC(=O)c1cnc(N(C)C)o1 306674551 345536055 /nfs/dbraw/zinc/53/60/55/345536055.db2.gz QPTBXFXMQDRGCU-UHFFFAOYSA-N 0 0 183.211 0.490 10 0 ACAERN Cc1nc(N)nc(NCCC2CC2)n1 306674506 345536185 /nfs/dbraw/zinc/53/61/85/345536185.db2.gz QMWZHDGSTGSIGY-UHFFFAOYSA-N 0 0 193.254 0.974 10 0 ACAERN Cc1nnc(Sc2cn[nH]c2)n1N 306674432 345536499 /nfs/dbraw/zinc/53/64/99/345536499.db2.gz QHDVBABGJITWLR-UHFFFAOYSA-N 0 0 196.239 0.175 10 0 ACAERN CN(C)C(=O)[C@H]1C[C@@H]1c1c[nH]cn1 306675146 345536893 /nfs/dbraw/zinc/53/68/93/345536893.db2.gz RYRKVISKSLSPQB-BQBZGAKWSA-N 0 0 179.223 0.601 10 0 ACAERN O=c1[nH]ncn1[C@@H]1CCC[C@H](CO)C1 306675000 345536910 /nfs/dbraw/zinc/53/69/10/345536910.db2.gz RSFYQKKVGSHNLZ-JGVFFNPUSA-N 0 0 197.238 0.295 10 0 ACAERN Cn1ncnc1C(=O)C(F)F 306675116 345536935 /nfs/dbraw/zinc/53/69/35/345536935.db2.gz RWAWITBQTCYBAG-UHFFFAOYSA-N 0 0 161.111 0.263 10 0 ACAERN O=c1cncc(NC[C@H](O)C2CC2)[nH]1 306674585 345536950 /nfs/dbraw/zinc/53/69/50/345536950.db2.gz QTCXPEZWTUJDDG-ZETCQYMHSA-N 0 0 195.222 0.365 10 0 ACAERN O=c1[nH]ncn1[C@H]1CCC[C@H](CO)C1 306675002 345537007 /nfs/dbraw/zinc/53/70/07/345537007.db2.gz RSFYQKKVGSHNLZ-YUMQZZPRSA-N 0 0 197.238 0.295 10 0 ACAERN O=c1[nH]ncn1[C@@H]1CCC[C@@H](CO)C1 306674999 345537050 /nfs/dbraw/zinc/53/70/50/345537050.db2.gz RSFYQKKVGSHNLZ-HTQZYQBOSA-N 0 0 197.238 0.295 10 0 ACAERN CCn1ncnc1[C@H](O)c1ncc[nH]1 306675021 345537054 /nfs/dbraw/zinc/53/70/54/345537054.db2.gz RTHAGVIDSKWYIY-ZCFIWIBFSA-N 0 0 193.210 0.103 10 0 ACAERN CN(C)C(=O)[C@@H]1C[C@@H]1c1c[nH]cn1 306675147 345537061 /nfs/dbraw/zinc/53/70/61/345537061.db2.gz RYRKVISKSLSPQB-NKWVEPMBSA-N 0 0 179.223 0.601 10 0 ACAERN CN(C)C(=O)[C@@H]1C[C@H]1c1c[nH]cn1 306675148 345537144 /nfs/dbraw/zinc/53/71/44/345537144.db2.gz RYRKVISKSLSPQB-RNFRBKRXSA-N 0 0 179.223 0.601 10 0 ACAERN CCn1ncnc1[C@@H](O)c1ncc[nH]1 306675020 345537219 /nfs/dbraw/zinc/53/72/19/345537219.db2.gz RTHAGVIDSKWYIY-LURJTMIESA-N 0 0 193.210 0.103 10 0 ACAERN CC1=CCCN(C(=O)CC(N)=O)C1 306675481 345537716 /nfs/dbraw/zinc/53/77/16/345537716.db2.gz SRZBAWCTTCMWPA-UHFFFAOYSA-N 0 0 182.223 0.040 10 0 ACAERN CCONC(=O)N[C@@H]1CCCOC1 306675333 345537730 /nfs/dbraw/zinc/53/77/30/345537730.db2.gz SGXVYYCTKVLKHX-SSDOTTSWSA-N 0 0 188.227 0.416 10 0 ACAERN OCCNc1noc(-c2ccoc2)n1 306675571 345537757 /nfs/dbraw/zinc/53/77/57/345537757.db2.gz STGJUDUXQDOUJQ-UHFFFAOYSA-N 0 0 195.178 0.734 10 0 ACAERN CN(C)C(=O)[C@H]1C[C@H]1c1c[nH]cn1 306675149 345537759 /nfs/dbraw/zinc/53/77/59/345537759.db2.gz RYRKVISKSLSPQB-RQJHMYQMSA-N 0 0 179.223 0.601 10 0 ACAERN Nc1ncnc(N[C@@H]2CC=CCC2)n1 306675952 345537929 /nfs/dbraw/zinc/53/79/29/345537929.db2.gz UXCGLNALMBBXSC-SSDOTTSWSA-N 0 0 191.238 0.974 10 0 ACAERN O=C1OCCN1C1CCC(CO)CC1 306675796 345538177 /nfs/dbraw/zinc/53/81/77/345538177.db2.gz UKKTWJVNIJDGON-UHFFFAOYSA-N 0 0 199.250 0.990 10 0 ACAERN CN(C)c1noc(-c2cnns2)n1 306676083 345538284 /nfs/dbraw/zinc/53/82/84/345538284.db2.gz VGKRQKNFKKRNBF-UHFFFAOYSA-N 0 0 197.223 0.654 10 0 ACAERN Cc1cnccc1-c1nc(CO)no1 306676502 345538524 /nfs/dbraw/zinc/53/85/24/345538524.db2.gz WGNJHVUNTWPHJA-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN CNC(=O)[C@@]1(C)CCO[C@H]1C 306676187 345538546 /nfs/dbraw/zinc/53/85/46/345538546.db2.gz VIZCMXXDVXPKEE-XPUUQOCRSA-N 0 0 157.213 0.548 10 0 ACAERN CN(C)c1noc([C@H]2CCCO2)n1 306676314 345538603 /nfs/dbraw/zinc/53/86/03/345538603.db2.gz VVFKNWJXZGPWTG-ZCFIWIBFSA-N 0 0 183.211 0.987 10 0 ACAERN Nc1ncnc(N[C@@H]2CCCOC2)n1 306676584 345538617 /nfs/dbraw/zinc/53/86/17/345538617.db2.gz WNJHCEDFQCEHHY-ZCFIWIBFSA-N 0 0 195.226 0.045 10 0 ACAERN CNC(=O)[C@@]1(C)CCO[C@@H]1C 306676186 345538622 /nfs/dbraw/zinc/53/86/22/345538622.db2.gz VIZCMXXDVXPKEE-SVRRBLITSA-N 0 0 157.213 0.548 10 0 ACAERN CNC(=O)[C@]1(C)CCO[C@@H]1C 306676184 345538625 /nfs/dbraw/zinc/53/86/25/345538625.db2.gz VIZCMXXDVXPKEE-HTRCEHHLSA-N 0 0 157.213 0.548 10 0 ACAERN CN(C)c1cc2c(cc1N)C(=O)NC2 306676424 345538640 /nfs/dbraw/zinc/53/86/40/345538640.db2.gz VZEZMUSFHBVPPE-UHFFFAOYSA-N 0 0 191.234 0.578 10 0 ACAERN CN(C)c1noc([C@@H]2CCCO2)n1 306676313 345538649 /nfs/dbraw/zinc/53/86/49/345538649.db2.gz VVFKNWJXZGPWTG-LURJTMIESA-N 0 0 183.211 0.987 10 0 ACAERN Nc1ncnc(N[C@H]2CCCOC2)n1 306676583 345538732 /nfs/dbraw/zinc/53/87/32/345538732.db2.gz WNJHCEDFQCEHHY-LURJTMIESA-N 0 0 195.226 0.045 10 0 ACAERN CNC(=O)[C@]1(C)CCO[C@H]1C 306676185 345538816 /nfs/dbraw/zinc/53/88/16/345538816.db2.gz VIZCMXXDVXPKEE-POYBYMJQSA-N 0 0 157.213 0.548 10 0 ACAERN CCC(=O)Nc1ccnc(CO)c1 306676445 345538854 /nfs/dbraw/zinc/53/88/54/345538854.db2.gz WBDFJAWPVLTHNK-UHFFFAOYSA-N 0 0 180.207 0.922 10 0 ACAERN COc1cc(F)cc([C@H](O)C(N)=O)c1 306677117 345539009 /nfs/dbraw/zinc/53/90/09/345539009.db2.gz YFKFHMTXSAPHQG-QMMMGPOBSA-N 0 0 199.181 0.353 10 0 ACAERN CS[C@H]1CC[C@H]1Nc1nnnn1C 306676657 345539037 /nfs/dbraw/zinc/53/90/37/345539037.db2.gz WSSMICXGSSDYMG-RITPCOANSA-N 0 0 199.283 0.516 10 0 ACAERN COc1cc(F)cc([C@@H](O)C(N)=O)c1 306677116 345539053 /nfs/dbraw/zinc/53/90/53/345539053.db2.gz YFKFHMTXSAPHQG-MRVPVSSYSA-N 0 0 199.181 0.353 10 0 ACAERN CS[C@@H]1CC[C@@H]1Nc1nnnn1C 306676655 345539092 /nfs/dbraw/zinc/53/90/92/345539092.db2.gz WSSMICXGSSDYMG-NTSWFWBYSA-N 0 0 199.283 0.516 10 0 ACAERN CS[C@H]1CC[C@@H]1Nc1nnnn1C 306676658 345539131 /nfs/dbraw/zinc/53/91/31/345539131.db2.gz WSSMICXGSSDYMG-WDSKDSINSA-N 0 0 199.283 0.516 10 0 ACAERN CS[C@@H]1CC[C@H]1Nc1nnnn1C 306676656 345539383 /nfs/dbraw/zinc/53/93/83/345539383.db2.gz WSSMICXGSSDYMG-PHDIDXHHSA-N 0 0 199.283 0.516 10 0 ACAERN C[C@H](NN)c1ccc(N(C)C)nc1 306677295 345539525 /nfs/dbraw/zinc/53/95/25/345539525.db2.gz YKZGPRCGLKNGDE-ZETCQYMHSA-N 0 0 180.255 0.672 10 0 ACAERN CC/C=C/C(=O)N1CCC(O)CC1 306677276 345539594 /nfs/dbraw/zinc/53/95/94/345539594.db2.gz YJKOBTAUQUJXKT-ONEGZZNKSA-N 0 0 183.251 0.936 10 0 ACAERN Cc1cc(C(=O)NCCF)cc(N)n1 306677599 345539695 /nfs/dbraw/zinc/53/96/95/345539695.db2.gz ZHOXEDRVBJGSBZ-UHFFFAOYSA-N 0 0 197.213 0.672 10 0 ACAERN CC[C@H]1NCC(=O)N1CCF 306677470 345539727 /nfs/dbraw/zinc/53/97/27/345539727.db2.gz YYCXWJSVPOWTFP-LURJTMIESA-N 0 0 160.192 0.124 10 0 ACAERN C[C@@H](NN)c1ccc(N(C)C)nc1 306677294 345539755 /nfs/dbraw/zinc/53/97/55/345539755.db2.gz YKZGPRCGLKNGDE-SSDOTTSWSA-N 0 0 180.255 0.672 10 0 ACAERN CC[C@@H]1NCC(=O)N1CCF 306677471 345539768 /nfs/dbraw/zinc/53/97/68/345539768.db2.gz YYCXWJSVPOWTFP-ZCFIWIBFSA-N 0 0 160.192 0.124 10 0 ACAERN Cc1c[nH]c(N(C)[C@H]2CCOC2)n1 306677972 345539889 /nfs/dbraw/zinc/53/98/89/345539889.db2.gz AIDANGPKUZRIJA-QMMMGPOBSA-N 0 0 181.239 0.943 10 0 ACAERN C[C@]1(c2[nH]c(=O)[nH]c2N)CCCS1 306677887 345539900 /nfs/dbraw/zinc/53/99/00/345539900.db2.gz AQTNMELDUONWKF-SVGQVSJJSA-N 0 0 199.279 0.721 10 0 ACAERN Cn1nnnc1NC[C@H]1C[C@H]1C1CC1 306677801 345539915 /nfs/dbraw/zinc/53/99/15/345539915.db2.gz ZWKIARNPBRKZOS-SFYZADRCSA-N 0 0 193.254 0.668 10 0 ACAERN CNC(=O)Nc1cnc(OC)nc1 306677896 345539927 /nfs/dbraw/zinc/53/99/27/345539927.db2.gz HJHZCRPIADGOMN-UHFFFAOYSA-N 0 0 182.183 0.237 10 0 ACAERN CC[C@H](O)C(=O)Nc1cnoc1 306677946 345539965 /nfs/dbraw/zinc/53/99/65/345539965.db2.gz ABMXEOHKHKNWIP-LURJTMIESA-N 0 0 170.168 0.384 10 0 ACAERN C[C@]1(c2[nH]c(=O)[nH]c2N)CCCS1 306677900 345539978 /nfs/dbraw/zinc/53/99/78/345539978.db2.gz AQTNMELDUONWKF-YLWLKBPMSA-N 0 0 199.279 0.721 10 0 ACAERN Cn1nnnc1NC[C@@H]1C[C@@H]1C1CC1 306677800 345540024 /nfs/dbraw/zinc/54/00/24/345540024.db2.gz ZWKIARNPBRKZOS-JGVFFNPUSA-N 0 0 193.254 0.668 10 0 ACAERN C[C@@]1(c2[nH]c(=O)[nH]c2N)CCCS1 306677895 345540030 /nfs/dbraw/zinc/54/00/30/345540030.db2.gz AQTNMELDUONWKF-XRGYYRRGSA-N 0 0 199.279 0.721 10 0 ACAERN Cn1nnnc1NC[C@H]1C[C@@H]1C1CC1 306677799 345540129 /nfs/dbraw/zinc/54/01/29/345540129.db2.gz ZWKIARNPBRKZOS-HTQZYQBOSA-N 0 0 193.254 0.668 10 0 ACAERN C[C@@]1(c2[nH]c(=O)[nH]c2N)CCCS1 306677892 345540137 /nfs/dbraw/zinc/54/01/37/345540137.db2.gz AQTNMELDUONWKF-XNCJUZBTSA-N 0 0 199.279 0.721 10 0 ACAERN Cn1nnnc1NC[C@@H]1C[C@H]1C1CC1 306677802 345540150 /nfs/dbraw/zinc/54/01/50/345540150.db2.gz ZWKIARNPBRKZOS-YUMQZZPRSA-N 0 0 193.254 0.668 10 0 ACAERN CC[C@@H](O)C(=O)Nc1cnoc1 306677956 345540179 /nfs/dbraw/zinc/54/01/79/345540179.db2.gz ABMXEOHKHKNWIP-ZCFIWIBFSA-N 0 0 170.168 0.384 10 0 ACAERN CCn1nncc1[C@]1(O)CC[C@H]2C[C@H]21 306678140 345540444 /nfs/dbraw/zinc/54/04/44/345540444.db2.gz BBKIXWYRPWRBKF-XKSSXDPKSA-N 0 0 193.250 0.916 10 0 ACAERN CNC(=O)Nc1ncc(OC)cn1 306678128 345540465 /nfs/dbraw/zinc/54/04/65/345540465.db2.gz ADUQDVAKGXFDJU-UHFFFAOYSA-N 0 0 182.183 0.237 10 0 ACAERN CC(C)[S@](=O)Nc1cn[nH]c1 306678390 345540485 /nfs/dbraw/zinc/54/04/85/345540485.db2.gz AWYWLLHRTWCAHS-NSHDSACASA-N 0 0 173.241 0.894 10 0 ACAERN Cn1cc(CC(=O)c2cn[nH]c2)cn1 306678516 345540560 /nfs/dbraw/zinc/54/05/60/345540560.db2.gz BHOROJJJJOYFFW-UHFFFAOYSA-N 0 0 190.206 0.569 10 0 ACAERN CC[C@H](O)[C@@H](C)Nc1ncnc(N)n1 306678886 345540811 /nfs/dbraw/zinc/54/08/11/345540811.db2.gz AMLKEZTTXPAHGP-RITPCOANSA-N 0 0 197.242 0.025 10 0 ACAERN CC[C@@H](O)[C@H](C)Nc1ncnc(N)n1 306678884 345540921 /nfs/dbraw/zinc/54/09/21/345540921.db2.gz AMLKEZTTXPAHGP-NTSWFWBYSA-N 0 0 197.242 0.025 10 0 ACAERN CO[C@H](C)CNO 306679071 345540963 /nfs/dbraw/zinc/54/09/63/345540963.db2.gz BUVMXWUGFKECEE-SCSAIBSYSA-N 0 0 105.137 0.000 10 0 ACAERN COc1ncc(NC#N)cn1 306678894 345540990 /nfs/dbraw/zinc/54/09/90/345540990.db2.gz HUAROWNBOIFCBU-UHFFFAOYSA-N 0 0 150.141 0.378 10 0 ACAERN CO[C@@H](C)CNO 306679065 345541027 /nfs/dbraw/zinc/54/10/27/345541027.db2.gz BUVMXWUGFKECEE-BYPYZUCNSA-N 0 0 105.137 0.000 10 0 ACAERN CC[C@@H](O)[C@@H](C)Nc1ncnc(N)n1 306678885 345541203 /nfs/dbraw/zinc/54/12/03/345541203.db2.gz AMLKEZTTXPAHGP-PHDIDXHHSA-N 0 0 197.242 0.025 10 0 ACAERN CC[C@H](O)[C@H](C)Nc1ncnc(N)n1 306678887 345541218 /nfs/dbraw/zinc/54/12/18/345541218.db2.gz AMLKEZTTXPAHGP-WDSKDSINSA-N 0 0 197.242 0.025 10 0 ACAERN CC(C)(C)C(=O)OC1COC1 306679490 345541546 /nfs/dbraw/zinc/54/15/46/345541546.db2.gz HUQIGPMVSXLTDZ-UHFFFAOYSA-N 0 0 158.197 0.975 10 0 ACAERN Cc1cc([C@@H](O)C(N)=O)cs1 306679877 345541570 /nfs/dbraw/zinc/54/15/70/345541570.db2.gz JCWKGFROINLXLL-ZCFIWIBFSA-N 0 0 171.221 0.575 10 0 ACAERN Cc1cc([C@H](O)C(N)=O)cs1 306679876 345541596 /nfs/dbraw/zinc/54/15/96/345541596.db2.gz JCWKGFROINLXLL-LURJTMIESA-N 0 0 171.221 0.575 10 0 ACAERN Cn1cc(C(=O)C(C)(F)F)nn1 306679355 345541689 /nfs/dbraw/zinc/54/16/89/345541689.db2.gz ICNKJUUUDPQWCM-UHFFFAOYSA-N 0 0 175.138 0.653 10 0 ACAERN Nc1cc(CN2CC(O)C2)ccc1O 306680573 345542149 /nfs/dbraw/zinc/54/21/49/345542149.db2.gz LJHNBGXSBLAVRF-UHFFFAOYSA-N 0 0 194.234 0.151 10 0 ACAERN CC1(O)CN(c2ncccc2N)C1 306680733 345542170 /nfs/dbraw/zinc/54/21/70/345542170.db2.gz LXKMKXUBICTYFT-UHFFFAOYSA-N 0 0 179.223 0.235 10 0 ACAERN C[C@@H](CO)CN1CCCN(C)C1=O 306680556 345542192 /nfs/dbraw/zinc/54/21/92/345542192.db2.gz LHVFUFJPEUXUIC-MRVPVSSYSA-N 0 0 186.255 0.372 10 0 ACAERN C[C@H](CO)CN1CCCN(C)C1=O 306680557 345542195 /nfs/dbraw/zinc/54/21/95/345542195.db2.gz LHVFUFJPEUXUIC-QMMMGPOBSA-N 0 0 186.255 0.372 10 0 ACAERN CNc1cc(N2CC(C)(O)C2)ncn1 306680592 345542210 /nfs/dbraw/zinc/54/22/10/345542210.db2.gz LLZWKTVJFODAAL-UHFFFAOYSA-N 0 0 194.238 0.089 10 0 ACAERN C[C@@H](O)c1ccccc1N1CC(O)C1 306680734 345542265 /nfs/dbraw/zinc/54/22/65/345542265.db2.gz LXKQGWBLNPKPLU-MRVPVSSYSA-N 0 0 193.246 0.921 10 0 ACAERN CCC(=O)Nc1cnc(OC)nc1 306680151 345542285 /nfs/dbraw/zinc/54/22/85/345542285.db2.gz KAENBCQYUVWOKU-UHFFFAOYSA-N 0 0 181.195 0.834 10 0 ACAERN Clc1n[nH]c(CN2CCC2)n1 306680249 345542333 /nfs/dbraw/zinc/54/23/33/345542333.db2.gz KCOZPJBUEMOTAT-UHFFFAOYSA-N 0 0 172.619 0.664 10 0 ACAERN Cc1nnsc1CN1CCC(=O)C1 306680463 345542492 /nfs/dbraw/zinc/54/24/92/345542492.db2.gz KXFWGFATMSOYCU-UHFFFAOYSA-N 0 0 197.263 0.621 10 0 ACAERN Cc1ncc(NC#N)cn1 306680309 345542507 /nfs/dbraw/zinc/54/25/07/345542507.db2.gz KKZKTZKMZFRQDY-UHFFFAOYSA-N 0 0 134.142 0.678 10 0 ACAERN CNc1nc(CN2CCC2)ns1 306681023 345542768 /nfs/dbraw/zinc/54/27/68/345542768.db2.gz MWKTUONSKLCJCK-UHFFFAOYSA-N 0 0 184.268 0.786 10 0 ACAERN [NH3+][C@H](CN1CCC1)c1ccsn1 306680994 345542779 /nfs/dbraw/zinc/54/27/79/345542779.db2.gz MSDBHHLPVDNFRU-SSDOTTSWSA-N 0 0 183.280 0.849 10 0 ACAERN [NH3+][C@@H](CN1CCC1)c1ccsn1 306680995 345543094 /nfs/dbraw/zinc/54/30/94/345543094.db2.gz MSDBHHLPVDNFRU-ZETCQYMHSA-N 0 0 183.280 0.849 10 0 ACAERN CN(C(=O)C1COC1)c1cn[nH]c1 306681597 345543291 /nfs/dbraw/zinc/54/32/91/345543291.db2.gz OLIJGKLTDNNKPZ-UHFFFAOYSA-N 0 0 181.195 0.019 10 0 ACAERN NC(=S)NC[C@H]1CCCSC1 306682255 345543313 /nfs/dbraw/zinc/54/33/13/345543313.db2.gz QPJDXWOYMKDXDJ-ZCFIWIBFSA-N 0 0 190.337 0.963 10 0 ACAERN Cc1cnc(N2CC(O)C2)c(N)c1 306682230 345543352 /nfs/dbraw/zinc/54/33/52/345543352.db2.gz QNDPAPZNUSBHIL-UHFFFAOYSA-N 0 0 179.223 0.153 10 0 ACAERN Nc1ccc(N2CC(O)C2)cc1N 306681625 345543376 /nfs/dbraw/zinc/54/33/76/345543376.db2.gz OLYYEHPVLIENGS-UHFFFAOYSA-N 0 0 179.223 0.032 10 0 ACAERN NC(=S)NC[C@@H]1CCCSC1 306682254 345543468 /nfs/dbraw/zinc/54/34/68/345543468.db2.gz QPJDXWOYMKDXDJ-LURJTMIESA-N 0 0 190.337 0.963 10 0 ACAERN C[C@H](O)c1ccc(N2CC(O)C2)cc1 306682274 345543631 /nfs/dbraw/zinc/54/36/31/345543631.db2.gz QRZJGVAOHJYFOB-QMMMGPOBSA-N 0 0 193.246 0.921 10 0 ACAERN Nc1cc(F)cc(CN2CC(O)C2)c1 306682675 345543678 /nfs/dbraw/zinc/54/36/78/345543678.db2.gz SDLQFKZUYWSOOM-UHFFFAOYSA-N 0 0 196.225 0.584 10 0 ACAERN CC1(O)CN(c2ccc(N)c(N)c2)C1 306682473 345543690 /nfs/dbraw/zinc/54/36/90/345543690.db2.gz RLLUWFIKALFYMY-UHFFFAOYSA-N 0 0 193.250 0.422 10 0 ACAERN Cc1sc(CO)nc1[C@@H](C)O 306682640 345543831 /nfs/dbraw/zinc/54/38/31/345543831.db2.gz RYQMZGKJXYDAAM-SCSAIBSYSA-N 0 0 173.237 0.997 10 0 ACAERN NC(=O)[C@H](O)Cc1cccc(Cl)c1 306682919 345543837 /nfs/dbraw/zinc/54/38/37/345543837.db2.gz TVQPCHORZSKNDQ-MRVPVSSYSA-N 0 0 199.637 0.729 10 0 ACAERN Cc1sc(CO)nc1[C@H](C)O 306682639 345543932 /nfs/dbraw/zinc/54/39/32/345543932.db2.gz RYQMZGKJXYDAAM-BYPYZUCNSA-N 0 0 173.237 0.997 10 0 ACAERN NC(=O)[C@@H](O)Cc1cccc(Cl)c1 306682920 345543936 /nfs/dbraw/zinc/54/39/36/345543936.db2.gz TVQPCHORZSKNDQ-QMMMGPOBSA-N 0 0 199.637 0.729 10 0 ACAERN C[C@@H](O)c1ccc(N2CC(O)C2)cc1 306682273 345543943 /nfs/dbraw/zinc/54/39/43/345543943.db2.gz QRZJGVAOHJYFOB-MRVPVSSYSA-N 0 0 193.246 0.921 10 0 ACAERN Cn1cc([C@@H](O)c2ccsn2)cn1 306682863 345544022 /nfs/dbraw/zinc/54/40/22/345544022.db2.gz STDOLMRYGUXJJW-MRVPVSSYSA-N 0 0 195.247 0.958 10 0 ACAERN Cn1cc([C@H](O)c2ccsn2)cn1 306682864 345544080 /nfs/dbraw/zinc/54/40/80/345544080.db2.gz STDOLMRYGUXJJW-QMMMGPOBSA-N 0 0 195.247 0.958 10 0 ACAERN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1CCO 306683066 345544388 /nfs/dbraw/zinc/54/43/88/345544388.db2.gz UNVVJKGHMNQDSP-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN N[C@@H](c1ccncn1)c1ccsn1 306683146 345544410 /nfs/dbraw/zinc/54/44/10/345544410.db2.gz USALPQZBJYUABD-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)c1ccsn1 306683201 345544415 /nfs/dbraw/zinc/54/44/15/345544415.db2.gz UYKPNAIFJULJPF-ZCFIWIBFSA-N 0 0 196.235 0.530 10 0 ACAERN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1CCO 306683064 345544429 /nfs/dbraw/zinc/54/44/29/345544429.db2.gz UNVVJKGHMNQDSP-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@H]1C[C@H](N[C@@H]2C[C@H]2C)C(=O)O1 306682955 345544491 /nfs/dbraw/zinc/54/44/91/345544491.db2.gz UAUJEUJFFVWECA-CWKFCGSDSA-N 0 0 169.224 0.688 10 0 ACAERN Nc1cc(Cl)cnc1N1CC(O)C1 306683283 345544522 /nfs/dbraw/zinc/54/45/22/345544522.db2.gz VHAGPCLZMFDEHR-UHFFFAOYSA-N 0 0 199.641 0.498 10 0 ACAERN C[C@H]1C[C@@H](N[C@@H]2C[C@H]2C)C(=O)O1 306682956 345544524 /nfs/dbraw/zinc/54/45/24/345544524.db2.gz UAUJEUJFFVWECA-ULAWRXDQSA-N 0 0 169.224 0.688 10 0 ACAERN O=C(CN1CC(O)C1)C1CCCC1 306683184 345544540 /nfs/dbraw/zinc/54/45/40/345544540.db2.gz UVLGOYJSMZVJNO-UHFFFAOYSA-N 0 0 183.251 0.422 10 0 ACAERN C[C@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1CCO 306683067 345544561 /nfs/dbraw/zinc/54/45/61/345544561.db2.gz UNVVJKGHMNQDSP-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN Cc1nnsc1Cn1cc[nH]c1=O 306683162 345544587 /nfs/dbraw/zinc/54/45/87/345544587.db2.gz UUGBLJLTJREXCG-UHFFFAOYSA-N 0 0 196.235 0.385 10 0 ACAERN Nc1n[nH]cc1[C@H](O)c1ccsn1 306683200 345544593 /nfs/dbraw/zinc/54/45/93/345544593.db2.gz UYKPNAIFJULJPF-LURJTMIESA-N 0 0 196.235 0.530 10 0 ACAERN N[C@H](c1ccncn1)c1ccsn1 306683145 345544605 /nfs/dbraw/zinc/54/46/05/345544605.db2.gz USALPQZBJYUABD-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN CC(C)N1C[C@H](F)C[C@H]1C(N)=O 306682962 345544663 /nfs/dbraw/zinc/54/46/63/345544663.db2.gz 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ADKKYESTMZVOGL-VIFPVBQESA-N 0 0 169.224 0.557 10 0 ACAERN NC(=O)[C@]1(O)CCCC12CCC2 306689919 345548912 /nfs/dbraw/zinc/54/89/12/345548912.db2.gz ADKKYESTMZVOGL-SECBINFHSA-N 0 0 169.224 0.557 10 0 ACAERN CC1(C(=O)N[C@H]2CCC[C@H]2O)CC1 306689664 345548933 /nfs/dbraw/zinc/54/89/33/345548933.db2.gz LIMZQZNLNYMOKJ-JGVFFNPUSA-N 0 0 183.251 0.816 10 0 ACAERN O=C1CCCCC[C@H]1N1CC(O)C1 306689893 345548958 /nfs/dbraw/zinc/54/89/58/345548958.db2.gz ABFRRWLRJCSFAV-SECBINFHSA-N 0 0 183.251 0.565 10 0 ACAERN NC(=S)N1C2CCC1CC2 306689748 345549016 /nfs/dbraw/zinc/54/90/16/345549016.db2.gz OPELPEBRKSWRQX-UHFFFAOYSA-N 0 0 156.254 0.857 10 0 ACAERN O=C1CCCCC[C@@H]1N1CC(O)C1 306689895 345549043 /nfs/dbraw/zinc/54/90/43/345549043.db2.gz ABFRRWLRJCSFAV-VIFPVBQESA-N 0 0 183.251 0.565 10 0 ACAERN CNS(=O)(=O)CCCSC 306691078 345549551 /nfs/dbraw/zinc/54/95/51/345549551.db2.gz NKIRSATULSSBBU-UHFFFAOYSA-N 0 0 183.298 0.289 10 0 ACAERN O[C@@H](c1ccncn1)c1ccc[nH]1 306690509 345549611 /nfs/dbraw/zinc/54/96/11/345549611.db2.gz MODXJARFCFDBPA-SECBINFHSA-N 0 0 175.191 0.886 10 0 ACAERN CC(=O)c1cnnn1[C@@H]1CCCOC1 306690571 345549668 /nfs/dbraw/zinc/54/96/68/345549668.db2.gz PKTGKZLMHBVLNH-MRVPVSSYSA-N 0 0 195.222 0.832 10 0 ACAERN COc1nnc(NC(N)=O)s1 306691337 345549705 /nfs/dbraw/zinc/54/97/05/345549705.db2.gz NQVMQKOWCBHWIL-UHFFFAOYSA-N 0 0 174.185 0.037 10 0 ACAERN CC(=O)c1cnnn1[C@H]1CCCOC1 306690573 345549733 /nfs/dbraw/zinc/54/97/33/345549733.db2.gz PKTGKZLMHBVLNH-QMMMGPOBSA-N 0 0 195.222 0.832 10 0 ACAERN CNC(=O)[C@H]1CCCn2ccnc21 306691875 345550078 /nfs/dbraw/zinc/55/00/78/345550078.db2.gz ONVIZPSWNYIODN-ZETCQYMHSA-N 0 0 179.223 0.507 10 0 ACAERN CO[C@@H]1[C@H](C)[C@H](NC(N)=O)C1(C)C 306691420 345549954 /nfs/dbraw/zinc/54/99/54/345549954.db2.gz NXDKQVOUANBLBC-DSYKOEDSSA-N 0 0 186.255 0.714 10 0 ACAERN CO[C@@H]1[C@@H](C)[C@@H](NC(N)=O)C1(C)C 306691562 345550011 /nfs/dbraw/zinc/55/00/11/345550011.db2.gz NXDKQVOUANBLBC-RRKCRQDMSA-N 0 0 186.255 0.714 10 0 ACAERN CO[C@@H]1[C@H](C)[C@@H](NC(N)=O)C1(C)C 306691421 345550015 /nfs/dbraw/zinc/55/00/15/345550015.db2.gz NXDKQVOUANBLBC-FSDSQADBSA-N 0 0 186.255 0.714 10 0 ACAERN COC1(C)CN(c2ncc(N)s2)C1 306691764 345550018 /nfs/dbraw/zinc/55/00/18/345550018.db2.gz QPLNCLHESHOUMK-UHFFFAOYSA-N 0 0 199.279 0.950 10 0 ACAERN C[C@H](CNN)C1CCC1 306691456 345550032 /nfs/dbraw/zinc/55/00/32/345550032.db2.gz QGQZJRFVLJTUHX-ZCFIWIBFSA-N 0 0 128.219 0.886 10 0 ACAERN CNC(=O)[C@@H]1CCCn2ccnc21 306691874 345550053 /nfs/dbraw/zinc/55/00/53/345550053.db2.gz ONVIZPSWNYIODN-SSDOTTSWSA-N 0 0 179.223 0.507 10 0 ACAERN C[C@@H](CNN)C1CCC1 306691455 345550073 /nfs/dbraw/zinc/55/00/73/345550073.db2.gz QGQZJRFVLJTUHX-LURJTMIESA-N 0 0 128.219 0.886 10 0 ACAERN O=C(c1ccsn1)c1nc[nH]n1 306692033 345550086 /nfs/dbraw/zinc/55/00/86/345550086.db2.gz RBVSLCXOTSJGTH-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN CO[C@@H]1[C@@H](C)[C@H](NC(N)=O)C1(C)C 306691422 345550099 /nfs/dbraw/zinc/55/00/99/345550099.db2.gz NXDKQVOUANBLBC-LYFYHCNISA-N 0 0 186.255 0.714 10 0 ACAERN COC(=O)Nc1nc(N(C)C)n[nH]1 306692065 345550135 /nfs/dbraw/zinc/55/01/35/345550135.db2.gz OUKIHDQNXVDQKF-UHFFFAOYSA-N 0 0 185.187 0.049 10 0 ACAERN NNC[C@H]1CCC[C@@H](O)C1 306692685 345550408 /nfs/dbraw/zinc/55/04/08/345550408.db2.gz QCVHWGRVPZCHJQ-NKWVEPMBSA-N 0 0 144.218 0.001 10 0 ACAERN C[C@]1([C@H]2NC(=N)NC2=O)CCCS1 306692465 345550424 /nfs/dbraw/zinc/55/04/24/345550424.db2.gz ROFIXMMGZRSAHA-YLWLKBPMSA-N 0 0 199.279 0.085 10 0 ACAERN NNC[C@@H]1CCC[C@@H](O)C1 306692686 345550428 /nfs/dbraw/zinc/55/04/28/345550428.db2.gz QCVHWGRVPZCHJQ-RNFRBKRXSA-N 0 0 144.218 0.001 10 0 ACAERN C[C@@]1([C@H]2NC(=N)NC2=O)CCCS1 306692463 345550473 /nfs/dbraw/zinc/55/04/73/345550473.db2.gz ROFIXMMGZRSAHA-XNCJUZBTSA-N 0 0 199.279 0.085 10 0 ACAERN C[C@]1([C@@H]2NC(=N)NC2=O)CCCS1 306692462 345550493 /nfs/dbraw/zinc/55/04/93/345550493.db2.gz ROFIXMMGZRSAHA-SVGQVSJJSA-N 0 0 199.279 0.085 10 0 ACAERN Cn1cnc(-c2cnc(N)cn2)c1 306692869 345550517 /nfs/dbraw/zinc/55/05/17/345550517.db2.gz QJJKLFWQXXFVNJ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@@]1([C@@H]2NC(=N)NC2=O)CCCS1 306692464 345550535 /nfs/dbraw/zinc/55/05/35/345550535.db2.gz ROFIXMMGZRSAHA-XRGYYRRGSA-N 0 0 199.279 0.085 10 0 ACAERN COc1nc(C)ncc1C(N)=S 306692416 345550538 /nfs/dbraw/zinc/55/05/38/345550538.db2.gz RLLCPALWPNEHBH-UHFFFAOYSA-N 0 0 183.236 0.428 10 0 ACAERN CCN1CC(=O)N[C@]1(C)C1CC1 306692350 345550565 /nfs/dbraw/zinc/55/05/65/345550565.db2.gz PQINFVHLBVJEFF-VIFPVBQESA-N 0 0 168.240 0.564 10 0 ACAERN CCN1CC(=O)N[C@@]1(C)C1CC1 306692342 345550604 /nfs/dbraw/zinc/55/06/04/345550604.db2.gz PQINFVHLBVJEFF-SECBINFHSA-N 0 0 168.240 0.564 10 0 ACAERN NNC[C@@H]1CCC[C@H](O)C1 306692687 345550610 /nfs/dbraw/zinc/55/06/10/345550610.db2.gz QCVHWGRVPZCHJQ-RQJHMYQMSA-N 0 0 144.218 0.001 10 0 ACAERN NNC[C@H]1CCC[C@H](O)C1 306692684 345550628 /nfs/dbraw/zinc/55/06/28/345550628.db2.gz QCVHWGRVPZCHJQ-BQBZGAKWSA-N 0 0 144.218 0.001 10 0 ACAERN OC1CN(c2csc(Cl)n2)C1 306693009 345550655 /nfs/dbraw/zinc/55/06/55/345550655.db2.gz SKXZLANQBZHBNG-UHFFFAOYSA-N 0 0 190.655 0.977 10 0 ACAERN Cn1nncc1CNc1ncns1 306692902 345550698 /nfs/dbraw/zinc/55/06/98/345550698.db2.gz QMZPAUVMAIVNLK-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN C[C@@H]1C[C@H](O)C[N@H+](CCC(=O)[O-])C1 306692973 345550735 /nfs/dbraw/zinc/55/07/35/345550735.db2.gz SILLKNWHEORENI-SFYZADRCSA-N 0 0 187.239 0.164 10 0 ACAERN NC(=O)N1C[C@@H]2CCCC[C@H]21 306693303 345550951 /nfs/dbraw/zinc/55/09/51/345550951.db2.gz RBZVNGWKXLPAAJ-NKWVEPMBSA-N 0 0 154.213 0.940 10 0 ACAERN C[C@H]1N[C@H](c2nccs2)NC1=O 306693630 345550953 /nfs/dbraw/zinc/55/09/53/345550953.db2.gz RNDZQLSONZAPLG-UHNVWZDZSA-N 0 0 183.236 0.250 10 0 ACAERN NC(=O)N1C[C@H]2CCCC[C@@H]21 306693304 345550955 /nfs/dbraw/zinc/55/09/55/345550955.db2.gz RBZVNGWKXLPAAJ-RQJHMYQMSA-N 0 0 154.213 0.940 10 0 ACAERN C[C@@H]1N[C@H](c2nccs2)NC1=O 306693631 345550972 /nfs/dbraw/zinc/55/09/72/345550972.db2.gz RNDZQLSONZAPLG-WHFBIAKZSA-N 0 0 183.236 0.250 10 0 ACAERN O=C(Nc1cc[nH]n1)c1cnoc1 306693152 345551010 /nfs/dbraw/zinc/55/10/10/345551010.db2.gz QXUNHJZEARSGDL-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN C[C@@H]1N[C@@H](c2nccs2)NC1=O 306693626 345551107 /nfs/dbraw/zinc/55/11/07/345551107.db2.gz RNDZQLSONZAPLG-CRCLSJGQSA-N 0 0 183.236 0.250 10 0 ACAERN C[C@H]1N[C@@H](c2nccs2)NC1=O 306693628 345551236 /nfs/dbraw/zinc/55/12/36/345551236.db2.gz RNDZQLSONZAPLG-RFZPGFLSSA-N 0 0 183.236 0.250 10 0 ACAERN C[C@H]1[C@@H](C)[N@H+](C)CCN1C(N)=O 306694171 345551560 /nfs/dbraw/zinc/55/15/60/345551560.db2.gz SJJQXTVTZILYMW-RQJHMYQMSA-N 0 0 171.244 0.090 10 0 ACAERN C[C@@H]1[C@@H](C)[N@H+](C)CCN1C(N)=O 306694170 345551634 /nfs/dbraw/zinc/55/16/34/345551634.db2.gz SJJQXTVTZILYMW-RNFRBKRXSA-N 0 0 171.244 0.090 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1ccc[nH]1 306694151 345551650 /nfs/dbraw/zinc/55/16/50/345551650.db2.gz SHFNZVVISCFEDR-SFYZADRCSA-N 0 0 155.197 0.819 10 0 ACAERN CC[C@H](O)[C@H](O)c1ccc[nH]1 306694149 345551681 /nfs/dbraw/zinc/55/16/81/345551681.db2.gz SHFNZVVISCFEDR-JGVFFNPUSA-N 0 0 155.197 0.819 10 0 ACAERN C[C@H]1[C@H](C)[N@H+](C)CCN1C(N)=O 306694168 345551731 /nfs/dbraw/zinc/55/17/31/345551731.db2.gz SJJQXTVTZILYMW-BQBZGAKWSA-N 0 0 171.244 0.090 10 0 ACAERN C[C@H]1[C@@H](C)N(C(N)=O)CC[N@H+]1C 306694169 345551856 /nfs/dbraw/zinc/55/18/56/345551856.db2.gz SJJQXTVTZILYMW-NKWVEPMBSA-N 0 0 171.244 0.090 10 0 ACAERN CC[C@H](O)[C@@H](O)c1ccc[nH]1 306694152 345551892 /nfs/dbraw/zinc/55/18/92/345551892.db2.gz SHFNZVVISCFEDR-YUMQZZPRSA-N 0 0 155.197 0.819 10 0 ACAERN CC[C@@H](O)[C@H](O)c1ccc[nH]1 306694148 345551912 /nfs/dbraw/zinc/55/19/12/345551912.db2.gz SHFNZVVISCFEDR-HTQZYQBOSA-N 0 0 155.197 0.819 10 0 ACAERN C[C@H](O)c1nc([C@@H]2CCOC2)n[nH]1 306695796 345552122 /nfs/dbraw/zinc/55/21/22/345552122.db2.gz VRNFNEGWBVYZLQ-NTSWFWBYSA-N 0 0 183.211 0.362 10 0 ACAERN CC[C@@]1(C)C(=O)N[C@@H]1COC 306695143 345552143 /nfs/dbraw/zinc/55/21/43/345552143.db2.gz UREMXVVROROLIX-HTRCEHHLSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@@]1(c2ccco2)NCC(=O)N1 306695167 345552225 /nfs/dbraw/zinc/55/22/25/345552225.db2.gz USTAXZCWZFJBEI-MRVPVSSYSA-N 0 0 166.180 0.172 10 0 ACAERN C[C@H](O)c1nc([C@H]2CCOC2)n[nH]1 306695799 345552245 /nfs/dbraw/zinc/55/22/45/345552245.db2.gz VRNFNEGWBVYZLQ-WDSKDSINSA-N 0 0 183.211 0.362 10 0 ACAERN C[C@@H](O)c1nc([C@@H]2CCOC2)n[nH]1 306695797 345552260 /nfs/dbraw/zinc/55/22/60/345552260.db2.gz VRNFNEGWBVYZLQ-PHDIDXHHSA-N 0 0 183.211 0.362 10 0 ACAERN C/C=C/CC1(C(=O)[O-])C[NH2+]C1 306695190 345552273 /nfs/dbraw/zinc/55/22/73/345552273.db2.gz VQLUSWAGULWRKE-NSCUHMNNSA-N 0 0 155.197 0.627 10 0 ACAERN C[C@@H](CCO)N1CCOC1=S 306694941 345552298 /nfs/dbraw/zinc/55/22/98/345552298.db2.gz UGUNYCGEEMERBB-LURJTMIESA-N 0 0 175.253 0.374 10 0 ACAERN C[C@H](CC(F)F)NC=O 306695772 345552362 /nfs/dbraw/zinc/55/23/62/345552362.db2.gz VPHWEEUMGXMATC-SCSAIBSYSA-N 0 0 137.129 0.776 10 0 ACAERN CC[C@@]1(C)C(=O)N[C@H]1COC 306695144 345552416 /nfs/dbraw/zinc/55/24/16/345552416.db2.gz UREMXVVROROLIX-POYBYMJQSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@]1(C)C(=O)N[C@H]1COC 306695146 345552440 /nfs/dbraw/zinc/55/24/40/345552440.db2.gz UREMXVVROROLIX-XPUUQOCRSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@@H](CC(F)F)NC=O 306695771 345552470 /nfs/dbraw/zinc/55/24/70/345552470.db2.gz VPHWEEUMGXMATC-BYPYZUCNSA-N 0 0 137.129 0.776 10 0 ACAERN C[C@]1(c2ccco2)NCC(=O)N1 306695168 345552489 /nfs/dbraw/zinc/55/24/89/345552489.db2.gz USTAXZCWZFJBEI-QMMMGPOBSA-N 0 0 166.180 0.172 10 0 ACAERN C[C@H](CCO)N1CCOC1=S 306694944 345552502 /nfs/dbraw/zinc/55/25/02/345552502.db2.gz UGUNYCGEEMERBB-ZCFIWIBFSA-N 0 0 175.253 0.374 10 0 ACAERN O=C(Nc1c[nH]cn1)c1cnns1 306696223 345552684 /nfs/dbraw/zinc/55/26/84/345552684.db2.gz WHAPMAFKGSBEIK-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN CCC(=O)N[C@H]1C[N@H+](C)C[C@H]1C 306696355 345552686 /nfs/dbraw/zinc/55/26/86/345552686.db2.gz WJWKLUPNVWURRE-SFYZADRCSA-N 0 0 170.256 0.463 10 0 ACAERN CCC(=O)N[C@H]1C[N@H+](C)C[C@@H]1C 306696356 345552702 /nfs/dbraw/zinc/55/27/02/345552702.db2.gz WJWKLUPNVWURRE-YUMQZZPRSA-N 0 0 170.256 0.463 10 0 ACAERN CN1C(=O)N[C@@H](C2CCC2)C1=O 306696803 345552741 /nfs/dbraw/zinc/55/27/41/345552741.db2.gz YBECSJRHVYKKJM-LURJTMIESA-N 0 0 168.196 0.337 10 0 ACAERN CCC(=O)N[C@@H]1C[N@H+](C)C[C@H]1C 306696353 345552776 /nfs/dbraw/zinc/55/27/76/345552776.db2.gz WJWKLUPNVWURRE-HTQZYQBOSA-N 0 0 170.256 0.463 10 0 ACAERN CN1C(=O)N[C@H](C2CCC2)C1=O 306696804 345552850 /nfs/dbraw/zinc/55/28/50/345552850.db2.gz YBECSJRHVYKKJM-ZCFIWIBFSA-N 0 0 168.196 0.337 10 0 ACAERN CCC(=O)N[C@@H]1C[N@H+](C)C[C@@H]1C 306696354 345552869 /nfs/dbraw/zinc/55/28/69/345552869.db2.gz WJWKLUPNVWURRE-JGVFFNPUSA-N 0 0 170.256 0.463 10 0 ACAERN c1ncc(CNc2nnco2)cn1 306696502 345552984 /nfs/dbraw/zinc/55/29/84/345552984.db2.gz WPHFJYQKORZBQX-UHFFFAOYSA-N 0 0 177.167 0.472 10 0 ACAERN CC(C)n1cc(C(=N)N)nn1 306697134 345553223 /nfs/dbraw/zinc/55/32/23/345553223.db2.gz YUQXGCPLDCAYTQ-UHFFFAOYSA-N 0 0 153.189 0.143 10 0 ACAERN CN1CC(CNc2ncns2)C1 306697399 345553249 /nfs/dbraw/zinc/55/32/49/345553249.db2.gz ZGPLJROZEBNHHN-UHFFFAOYSA-N 0 0 184.268 0.512 10 0 ACAERN c1nc(NCc2csnn2)c[nH]1 306697666 345553398 /nfs/dbraw/zinc/55/33/98/345553398.db2.gz WVNFHQIFBVIIAT-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN CONC(=O)C1C[C@H](C)O[C@@H](C)C1 306698416 345553630 /nfs/dbraw/zinc/55/36/30/345553630.db2.gz CMOYOAGTRJWMDK-BQBZGAKWSA-N 0 0 187.239 0.868 10 0 ACAERN CC(C)(C)[C@@H](O)CNC=O 306698458 345553711 /nfs/dbraw/zinc/55/37/11/345553711.db2.gz CSDYSUGCWSLYPT-LURJTMIESA-N 0 0 145.202 0.139 10 0 ACAERN CONC(=O)[C@H]1C[C@H](C)O[C@H](C)C1 306698418 345553727 /nfs/dbraw/zinc/55/37/27/345553727.db2.gz CMOYOAGTRJWMDK-RNLVFQAGSA-N 0 0 187.239 0.868 10 0 ACAERN CC[C@H](OC)c1ncn(N)c1N 306698408 345553808 /nfs/dbraw/zinc/55/38/08/345553808.db2.gz CLOUHFQSPBMMQI-YFKPBYRVSA-N 0 0 170.216 0.277 10 0 ACAERN CC(C)(C)[C@H](O)CNC=O 306698459 345553814 /nfs/dbraw/zinc/55/38/14/345553814.db2.gz CSDYSUGCWSLYPT-ZCFIWIBFSA-N 0 0 145.202 0.139 10 0 ACAERN CC[C@H]1C[C@@H]1N1C(=O)N[C@H](C)C1=O 306698310 345553848 /nfs/dbraw/zinc/55/38/48/345553848.db2.gz DGAIMSSSPHDOIL-VQVTYTSYSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@]1(C(N)=O)CCCCN1CCF 306698965 345554244 /nfs/dbraw/zinc/55/42/44/345554244.db2.gz DPNRNRTXINGNBQ-SECBINFHSA-N 0 0 188.246 0.686 10 0 ACAERN CC[C@@H]1C[C@@H]1N1C(=O)N[C@H](C)C1=O 306698304 345553856 /nfs/dbraw/zinc/55/38/56/345553856.db2.gz DGAIMSSSPHDOIL-QYNIQEEDSA-N 0 0 182.223 0.725 10 0 ACAERN CONC(=O)C1C[C@@H](C)O[C@H](C)C1 306698417 345553877 /nfs/dbraw/zinc/55/38/77/345553877.db2.gz CMOYOAGTRJWMDK-RNFRBKRXSA-N 0 0 187.239 0.868 10 0 ACAERN CC[C@@H](OC)c1ncn(N)c1N 306698406 345553931 /nfs/dbraw/zinc/55/39/31/345553931.db2.gz CLOUHFQSPBMMQI-RXMQYKEDSA-N 0 0 170.216 0.277 10 0 ACAERN CONC(=O)N1CC[C@@H](C2CC2)C1 306698454 345553935 /nfs/dbraw/zinc/55/39/35/345553935.db2.gz CRINRZCYLQJEQU-MRVPVSSYSA-N 0 0 184.239 0.989 10 0 ACAERN CONC(=O)N1CC[C@H](C2CC2)C1 306698456 345553967 /nfs/dbraw/zinc/55/39/67/345553967.db2.gz CRINRZCYLQJEQU-QMMMGPOBSA-N 0 0 184.239 0.989 10 0 ACAERN CC[C@H]1C[C@H]1N1C(=O)N[C@H](C)C1=O 306698294 345553987 /nfs/dbraw/zinc/55/39/87/345553987.db2.gz DGAIMSSSPHDOIL-DSYKOEDSSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@@]1(C2CC2)COCC(=O)N1 306699117 345554251 /nfs/dbraw/zinc/55/42/51/345554251.db2.gz HZGSKKMNJXPQSO-QMMMGPOBSA-N 0 0 155.197 0.302 10 0 ACAERN CONC(=O)c1ccccc1C=O 306698886 345554268 /nfs/dbraw/zinc/55/42/68/345554268.db2.gz CZCFEIRFGXPQNQ-UHFFFAOYSA-N 0 0 179.175 0.790 10 0 ACAERN C[C@@]1(C(N)=O)CCCCN1CCF 306698973 345554291 /nfs/dbraw/zinc/55/42/91/345554291.db2.gz DPNRNRTXINGNBQ-VIFPVBQESA-N 0 0 188.246 0.686 10 0 ACAERN CC[C@H](C)N1CC(=O)N(C)C1 306699014 345554317 /nfs/dbraw/zinc/55/43/17/345554317.db2.gz DTLJLVPXSFSKRR-ZETCQYMHSA-N 0 0 156.229 0.516 10 0 ACAERN COC[C@@H](C)C(=O)Nc1cn[nH]c1 306698959 345554326 /nfs/dbraw/zinc/55/43/26/345554326.db2.gz DFGGTASITIFVTR-ZCFIWIBFSA-N 0 0 183.211 0.631 10 0 ACAERN COC[C@H](C)C(=O)Nc1cn[nH]c1 306698958 345554377 /nfs/dbraw/zinc/55/43/77/345554377.db2.gz DFGGTASITIFVTR-LURJTMIESA-N 0 0 183.211 0.631 10 0 ACAERN CCNNC(=S)Nc1cccnc1 306698487 345554390 /nfs/dbraw/zinc/55/43/90/345554390.db2.gz CVMVKFVREQWWCJ-UHFFFAOYSA-N 0 0 196.279 0.893 10 0 ACAERN C[C@]1(C2CC2)COCC(=O)N1 306699116 345554455 /nfs/dbraw/zinc/55/44/55/345554455.db2.gz HZGSKKMNJXPQSO-MRVPVSSYSA-N 0 0 155.197 0.302 10 0 ACAERN CN1CC(=O)N[C@H]1c1ccncc1 306699539 345554743 /nfs/dbraw/zinc/55/47/43/345554743.db2.gz DMYYCSNGWBPWMI-SECBINFHSA-N 0 0 177.207 0.142 10 0 ACAERN CCN1C(=O)CN[C@H]1c1nccs1 306699480 345554760 /nfs/dbraw/zinc/55/47/60/345554760.db2.gz DMGCOJBYWFQZHK-SSDOTTSWSA-N 0 0 197.263 0.593 10 0 ACAERN COC(=O)N1CCO[C@H](C2CC2)C1 306700070 345554763 /nfs/dbraw/zinc/55/47/63/345554763.db2.gz FEKUFJWKZSRGOE-QMMMGPOBSA-N 0 0 185.223 0.864 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cnoc1 306699655 345554768 /nfs/dbraw/zinc/55/47/68/345554768.db2.gz FBDALXNEUJAXPO-IYSWYEEDSA-N 0 0 166.180 0.813 10 0 ACAERN CCN1C(=O)CN[C@@H]1c1nccs1 306699487 345554795 /nfs/dbraw/zinc/55/47/95/345554795.db2.gz DMGCOJBYWFQZHK-ZETCQYMHSA-N 0 0 197.263 0.593 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cnoc1 306699652 345554927 /nfs/dbraw/zinc/55/49/27/345554927.db2.gz FBDALXNEUJAXPO-FSPLSTOPSA-N 0 0 166.180 0.813 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cnoc1 306699648 345554938 /nfs/dbraw/zinc/55/49/38/345554938.db2.gz FBDALXNEUJAXPO-CAHLUQPWSA-N 0 0 166.180 0.813 10 0 ACAERN CN1CC(=O)N[C@@H]1c1ccncc1 306699544 345554951 /nfs/dbraw/zinc/55/49/51/345554951.db2.gz DMYYCSNGWBPWMI-VIFPVBQESA-N 0 0 177.207 0.142 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cnoc1 306699658 345554979 /nfs/dbraw/zinc/55/49/79/345554979.db2.gz FBDALXNEUJAXPO-VDTYLAMSSA-N 0 0 166.180 0.813 10 0 ACAERN COC(=O)N1CCO[C@@H](C2CC2)C1 306700069 345555059 /nfs/dbraw/zinc/55/50/59/345555059.db2.gz FEKUFJWKZSRGOE-MRVPVSSYSA-N 0 0 185.223 0.864 10 0 ACAERN CC[C@H]1C[C@@H]1c1nc(N)n(C)n1 306701621 345555844 /nfs/dbraw/zinc/55/58/44/345555844.db2.gz FFGAOWPOGIWYFG-WDSKDSINSA-N 0 0 166.228 0.911 10 0 ACAERN C=CC(=O)NC[C@@]1(O)CCC[C@H]1C 306701299 345555859 /nfs/dbraw/zinc/55/58/59/345555859.db2.gz GPVKDAOIEDTZCW-SCZZXKLOSA-N 0 0 183.251 0.840 10 0 ACAERN NC(=O)CC[C@H]1CCCOC1 306701561 345555868 /nfs/dbraw/zinc/55/58/68/345555868.db2.gz ZHKPRTOZWIEFST-SSDOTTSWSA-N 0 0 157.213 0.679 10 0 ACAERN CC[C@@H]1C[C@@H]1c1nc(N)n(C)n1 306701619 345555951 /nfs/dbraw/zinc/55/59/51/345555951.db2.gz FFGAOWPOGIWYFG-RITPCOANSA-N 0 0 166.228 0.911 10 0 ACAERN O[C@H]1CON(Cc2cccnc2)C1 306701240 345555969 /nfs/dbraw/zinc/55/59/69/345555969.db2.gz GISKGQUPYVONRV-SECBINFHSA-N 0 0 180.207 0.190 10 0 ACAERN CC(C)C1CN(C(N)=O)C1 306701203 345556005 /nfs/dbraw/zinc/55/60/05/345556005.db2.gz GHJFAFHXTAFCPM-UHFFFAOYSA-N 0 0 142.202 0.653 10 0 ACAERN C=CC(=O)NC[C@@]1(O)CCC[C@@H]1C 306701310 345556015 /nfs/dbraw/zinc/55/60/15/345556015.db2.gz GPVKDAOIEDTZCW-WPRPVWTQSA-N 0 0 183.251 0.840 10 0 ACAERN O=C1C[C@@H](C(=O)NCCF)CS1 306701268 345556022 /nfs/dbraw/zinc/55/60/22/345556022.db2.gz GIWBCFNQLKPGTP-RXMQYKEDSA-N 0 0 191.227 0.352 10 0 ACAERN C=CC(=O)NC[C@]1(O)CCC[C@H]1C 306701293 345556026 /nfs/dbraw/zinc/55/60/26/345556026.db2.gz GPVKDAOIEDTZCW-PSASIEDQSA-N 0 0 183.251 0.840 10 0 ACAERN NC(=O)CC[C@@H]1CCCOC1 306701562 345556134 /nfs/dbraw/zinc/55/61/34/345556134.db2.gz ZHKPRTOZWIEFST-ZETCQYMHSA-N 0 0 157.213 0.679 10 0 ACAERN CC[C@H]1C[C@H]1c1nc(N)n(C)n1 306701614 345556141 /nfs/dbraw/zinc/55/61/41/345556141.db2.gz FFGAOWPOGIWYFG-NTSWFWBYSA-N 0 0 166.228 0.911 10 0 ACAERN Cc1ccc([C@H]2NCC(=O)N2C)cn1 306701172 345556148 /nfs/dbraw/zinc/55/61/48/345556148.db2.gz GFMHBTCUAGYPCJ-JTQLQIEISA-N 0 0 191.234 0.450 10 0 ACAERN O=C1C[C@H](C(=O)NCCF)CS1 306701276 345556158 /nfs/dbraw/zinc/55/61/58/345556158.db2.gz GIWBCFNQLKPGTP-YFKPBYRVSA-N 0 0 191.227 0.352 10 0 ACAERN CC[C@@H]1C[C@H]1c1nc(N)n(C)n1 306701616 345556216 /nfs/dbraw/zinc/55/62/16/345556216.db2.gz FFGAOWPOGIWYFG-PHDIDXHHSA-N 0 0 166.228 0.911 10 0 ACAERN CC1(C(=O)Nc2nnc(N)s2)CC1 306701967 345556340 /nfs/dbraw/zinc/55/63/40/345556340.db2.gz ZPRBQKJESMYEFW-UHFFFAOYSA-N 0 0 198.251 0.859 10 0 ACAERN CN1CC(=O)N[C@@]1(C)C1CC1 306702202 345556372 /nfs/dbraw/zinc/55/63/72/345556372.db2.gz ZTJYXQPBZMQJAW-MRVPVSSYSA-N 0 0 154.213 0.174 10 0 ACAERN CC[C@@H](O)C(=O)Nc1cnn(C)c1 306701968 345556397 /nfs/dbraw/zinc/55/63/97/345556397.db2.gz HHZIYXQNJBDBTP-SSDOTTSWSA-N 0 0 183.211 0.130 10 0 ACAERN CCC1(O)CN(Cc2ccc[nH]2)C1 306701966 345556510 /nfs/dbraw/zinc/55/65/10/345556510.db2.gz HHTUNIKEZVDLAW-UHFFFAOYSA-N 0 0 180.251 0.971 10 0 ACAERN CN1CC(=O)N[C@]1(C)C1CC1 306702203 345556547 /nfs/dbraw/zinc/55/65/47/345556547.db2.gz ZTJYXQPBZMQJAW-QMMMGPOBSA-N 0 0 154.213 0.174 10 0 ACAERN Cn1nnnc1CNc1nccs1 306701835 345556626 /nfs/dbraw/zinc/55/66/26/345556626.db2.gz LNHFJIATGYQBBJ-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN CC[C@H](O)C(=O)Nc1cnn(C)c1 306701972 345556645 /nfs/dbraw/zinc/55/66/45/345556645.db2.gz HHZIYXQNJBDBTP-ZETCQYMHSA-N 0 0 183.211 0.130 10 0 ACAERN O[C@H](c1cn[nH]n1)c1ccsn1 306702359 345556892 /nfs/dbraw/zinc/55/68/92/345556892.db2.gz ACGJDWPGZIHGRW-LURJTMIESA-N 0 0 182.208 0.343 10 0 ACAERN Cc1cc(NC(=O)[C@@H]2CCO2)n[nH]1 306702723 345556915 /nfs/dbraw/zinc/55/69/15/345556915.db2.gz AIJHDFSMEQUSFH-LURJTMIESA-N 0 0 181.195 0.446 10 0 ACAERN NS(=O)(=O)N[C@@H]1Cc2ccccc21 306702677 345556921 /nfs/dbraw/zinc/55/69/21/345556921.db2.gz AIALMKBFWQGPPX-MRVPVSSYSA-N 0 0 198.247 0.077 10 0 ACAERN C[C@@H]1N[C@@]2(CCCSC2)NC1=O 306702707 345556964 /nfs/dbraw/zinc/55/69/64/345556964.db2.gz AHWWHRGGIDOMMY-XPUUQOCRSA-N 0 0 186.280 0.318 10 0 ACAERN O[C@@H](c1cn[nH]n1)c1ccsn1 306702364 345556967 /nfs/dbraw/zinc/55/69/67/345556967.db2.gz ACGJDWPGZIHGRW-ZCFIWIBFSA-N 0 0 182.208 0.343 10 0 ACAERN C[C@H]1N[C@@]2(CCCSC2)NC1=O 306702702 345556981 /nfs/dbraw/zinc/55/69/81/345556981.db2.gz AHWWHRGGIDOMMY-SVRRBLITSA-N 0 0 186.280 0.318 10 0 ACAERN Cn1ccnc1[C@@H](N)C[NH+]1CCC1 306702866 345556987 /nfs/dbraw/zinc/55/69/87/345556987.db2.gz MEDMCVZSQQASEV-QMMMGPOBSA-N 0 0 180.255 0.126 10 0 ACAERN C[C@@H]1N[C@]2(CCCSC2)NC1=O 306702697 345557005 /nfs/dbraw/zinc/55/70/05/345557005.db2.gz AHWWHRGGIDOMMY-POYBYMJQSA-N 0 0 186.280 0.318 10 0 ACAERN NS(=O)(=O)N[C@H]1Cc2ccccc21 306702680 345557031 /nfs/dbraw/zinc/55/70/31/345557031.db2.gz AIALMKBFWQGPPX-QMMMGPOBSA-N 0 0 198.247 0.077 10 0 ACAERN Cn1ccnc1[C@H](N)C[NH+]1CCC1 306702849 345557045 /nfs/dbraw/zinc/55/70/45/345557045.db2.gz MEDMCVZSQQASEV-MRVPVSSYSA-N 0 0 180.255 0.126 10 0 ACAERN C[C@H]1N[C@]2(CCCSC2)NC1=O 306702692 345557053 /nfs/dbraw/zinc/55/70/53/345557053.db2.gz AHWWHRGGIDOMMY-HTRCEHHLSA-N 0 0 186.280 0.318 10 0 ACAERN CCC1(O)CN(Cc2coc(C)n2)C1 306702853 345557057 /nfs/dbraw/zinc/55/70/57/345557057.db2.gz HVYLEAPCFKNDBQ-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN Cc1cc(NC(=O)[C@H]2CCO2)n[nH]1 306702729 345557059 /nfs/dbraw/zinc/55/70/59/345557059.db2.gz AIJHDFSMEQUSFH-ZCFIWIBFSA-N 0 0 181.195 0.446 10 0 ACAERN CC(=O)C(=O)N1CCCSCC1 306703465 345557472 /nfs/dbraw/zinc/55/74/72/345557472.db2.gz ASSLIJFXDACBOX-UHFFFAOYSA-N 0 0 187.264 0.541 10 0 ACAERN C[C@@H](O)c1cnnn1Cc1cn[nH]c1 306704385 345557807 /nfs/dbraw/zinc/55/78/07/345557807.db2.gz HDTIDSGZHNINHT-ZCFIWIBFSA-N 0 0 193.210 0.103 10 0 ACAERN Cc1ccnc(CNC#N)c1 306704302 345557844 /nfs/dbraw/zinc/55/78/44/345557844.db2.gz JHUJQYHJAGSOKD-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN C[C@@H]1CCC[C@]2(C1)NCC(=O)N2C 306704363 345558090 /nfs/dbraw/zinc/55/80/90/345558090.db2.gz HCSIOCFWDBRKLP-SCZZXKLOSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@H]1CCC[C@]2(C1)NCC(=O)N2C 306704369 345558141 /nfs/dbraw/zinc/55/81/41/345558141.db2.gz HCSIOCFWDBRKLP-WPRPVWTQSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@@H]1CCC[C@@]2(C1)NCC(=O)N2C 306704360 345558227 /nfs/dbraw/zinc/55/82/27/345558227.db2.gz HCSIOCFWDBRKLP-PSASIEDQSA-N 0 0 182.267 0.954 10 0 ACAERN Cc1cc(C(=O)NC2CC2)cnn1 306703997 345558231 /nfs/dbraw/zinc/55/82/31/345558231.db2.gz BBHTYDQQMTWXBI-UHFFFAOYSA-N 0 0 177.207 0.677 10 0 ACAERN C[C@H]1CCC[C@@]2(C1)NCC(=O)N2C 306704366 345558233 /nfs/dbraw/zinc/55/82/33/345558233.db2.gz HCSIOCFWDBRKLP-WCBMZHEXSA-N 0 0 182.267 0.954 10 0 ACAERN O=[S@@](CC1CC1)c1nc[nH]n1 306704941 345558480 /nfs/dbraw/zinc/55/84/80/345558480.db2.gz HSMMUIABLOIWCQ-NSHDSACASA-N 0 0 171.225 0.322 10 0 ACAERN O=[S@](CC1CC1)c1nc[nH]n1 306704938 345558518 /nfs/dbraw/zinc/55/85/18/345558518.db2.gz HSMMUIABLOIWCQ-LLVKDONJSA-N 0 0 171.225 0.322 10 0 ACAERN CON(C)c1ccc(C(N)=O)c(N)c1 306704675 345558537 /nfs/dbraw/zinc/55/85/37/345558537.db2.gz JZORBOZTRGINBF-UHFFFAOYSA-N 0 0 195.222 0.365 10 0 ACAERN CC(C)ON1CCC(=O)CC1=O 306704533 345558627 /nfs/dbraw/zinc/55/86/27/345558627.db2.gz CGZZPRGMQUAGPG-UHFFFAOYSA-N 0 0 171.196 0.518 10 0 ACAERN Cc1c(N)nsc1N1CC(O)C1 306704728 345558647 /nfs/dbraw/zinc/55/86/47/345558647.db2.gz NXLVSXULUUXTHM-UHFFFAOYSA-N 0 0 185.252 0.215 10 0 ACAERN Cn1cc(C(=O)CN2CCCC2)cn1 306705157 345558892 /nfs/dbraw/zinc/55/88/92/345558892.db2.gz KHVLDCQQOZNVQO-UHFFFAOYSA-N 0 0 193.250 0.699 10 0 ACAERN NC(=O)c1cnc(NC2CC2)cn1 306705420 345558910 /nfs/dbraw/zinc/55/89/10/345558910.db2.gz IDGHFTIIGCFDDO-UHFFFAOYSA-N 0 0 178.195 0.150 10 0 ACAERN O=C(Nc1ncc[nH]1)c1c[nH]cn1 306705399 345558919 /nfs/dbraw/zinc/55/89/19/345558919.db2.gz ICBUROXJRAYICZ-UHFFFAOYSA-N 0 0 177.167 0.385 10 0 ACAERN CC[C@@H](C)ONC(C)=O 306705562 345558956 /nfs/dbraw/zinc/55/89/56/345558956.db2.gz IIVOCTKZLQZSKX-RXMQYKEDSA-N 0 0 131.175 0.853 10 0 ACAERN Cc1c[n+]([O-])ccc1N[C@H](C)CO 306705042 345558987 /nfs/dbraw/zinc/55/89/87/345558987.db2.gz HXBSLLLXOLICQR-MRVPVSSYSA-N 0 0 182.223 0.421 10 0 ACAERN CC[C@H](C)ONC(C)=O 306705563 345559052 /nfs/dbraw/zinc/55/90/52/345559052.db2.gz IIVOCTKZLQZSKX-YFKPBYRVSA-N 0 0 131.175 0.853 10 0 ACAERN COCc1nnc(-c2c[nH]cn2)o1 306705106 345559092 /nfs/dbraw/zinc/55/90/92/345559092.db2.gz KESSGDKSJUFNRN-UHFFFAOYSA-N 0 0 180.167 0.606 10 0 ACAERN Cc1cc(C=O)ccc1S(N)(=O)=O 306705351 345559119 /nfs/dbraw/zinc/55/91/19/345559119.db2.gz HJSOFTPXAWILKT-UHFFFAOYSA-N 0 0 199.231 0.455 10 0 ACAERN CC[C@H](C)NC(=O)[C@H]1CCC(=O)O1 306706051 345559275 /nfs/dbraw/zinc/55/92/75/345559275.db2.gz INBRLDUICPSAET-NKWVEPMBSA-N 0 0 185.223 0.607 10 0 ACAERN CC1(C)C(=O)NCCN1CC(F)F 306706016 345559332 /nfs/dbraw/zinc/55/93/32/345559332.db2.gz IMAGCCKSWMOYCM-UHFFFAOYSA-N 0 0 192.209 0.462 10 0 ACAERN CONC(=O)[C@H]1CCC(=O)C[C@H]1C 306706218 345559356 /nfs/dbraw/zinc/55/93/56/345559356.db2.gz LNRUUQSNGOKCLO-SVRRBLITSA-N 0 0 185.223 0.669 10 0 ACAERN CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)O1 306706057 345559361 /nfs/dbraw/zinc/55/93/61/345559361.db2.gz INBRLDUICPSAET-RQJHMYQMSA-N 0 0 185.223 0.607 10 0 ACAERN CC[C@@H](C)NC(=O)[C@H]1CCC(=O)O1 306706054 345559383 /nfs/dbraw/zinc/55/93/83/345559383.db2.gz INBRLDUICPSAET-RNFRBKRXSA-N 0 0 185.223 0.607 10 0 ACAERN CN(C)C(=O)N1C[C@H](F)C[C@H]1CO 306706228 345559492 /nfs/dbraw/zinc/55/94/92/345559492.db2.gz LOTCLCZJZCGZAR-RQJHMYQMSA-N 0 0 190.218 0.073 10 0 ACAERN CC[C@H](C)NC(=O)[C@@H]1CCC(=O)O1 306706048 345559516 /nfs/dbraw/zinc/55/95/16/345559516.db2.gz INBRLDUICPSAET-BQBZGAKWSA-N 0 0 185.223 0.607 10 0 ACAERN CN(C)C(=O)N1C[C@@H](F)C[C@@H]1CO 306706226 345559545 /nfs/dbraw/zinc/55/95/45/345559545.db2.gz LOTCLCZJZCGZAR-NKWVEPMBSA-N 0 0 190.218 0.073 10 0 ACAERN CCCNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 306705655 345559598 /nfs/dbraw/zinc/55/95/98/345559598.db2.gz LEEZFIBVZYWUPF-YIZRAAEISA-N 0 0 183.251 0.938 10 0 ACAERN CONC(=O)[C@@H]1CCC(=O)C[C@@H]1C 306706217 345559602 /nfs/dbraw/zinc/55/96/02/345559602.db2.gz LNRUUQSNGOKCLO-POYBYMJQSA-N 0 0 185.223 0.669 10 0 ACAERN CONC(=O)[C@@H]1CCC(=O)C[C@H]1C 306706216 345559611 /nfs/dbraw/zinc/55/96/11/345559611.db2.gz LNRUUQSNGOKCLO-HTRCEHHLSA-N 0 0 185.223 0.669 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)C1(O)CCC1 306706574 345559871 /nfs/dbraw/zinc/55/98/71/345559871.db2.gz IZUUNXSVSZAZQA-YUMQZZPRSA-N 0 0 183.251 0.911 10 0 ACAERN CONC(=O)[C@H]1CCC(=O)C[C@@H]1C 306706219 345559707 /nfs/dbraw/zinc/55/97/07/345559707.db2.gz LNRUUQSNGOKCLO-XPUUQOCRSA-N 0 0 185.223 0.669 10 0 ACAERN CCNC(=O)c1cc([O-])cc(=O)o1 306706654 345559794 /nfs/dbraw/zinc/55/97/94/345559794.db2.gz MAYWBOSBJBUSEC-UHFFFAOYSA-N 0 0 183.163 0.095 10 0 ACAERN C[C@@H]1CC[C@@H]1[C@H]1CC(=O)NC1=O 306706705 345559897 /nfs/dbraw/zinc/55/98/97/345559897.db2.gz JFZAMAXFOAZMCV-DSYKOEDSSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H]1CC[C@H]1[C@H]1CC(=O)NC1=O 306706710 345559914 /nfs/dbraw/zinc/55/99/14/345559914.db2.gz JFZAMAXFOAZMCV-FSDSQADBSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H]1CC[C@@H]1[C@@H]1CC(=O)NC1=O 306706724 345559924 /nfs/dbraw/zinc/55/99/24/345559924.db2.gz JFZAMAXFOAZMCV-VQVTYTSYSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H]1CC[C@H]1[C@@H]1CC(=O)NC1=O 306706717 345560048 /nfs/dbraw/zinc/56/00/48/345560048.db2.gz JFZAMAXFOAZMCV-QYNIQEEDSA-N 0 0 167.208 0.695 10 0 ACAERN CC[C@H](CO)C(=O)Nc1cnoc1 306706617 345560234 /nfs/dbraw/zinc/56/02/34/345560234.db2.gz LYPOBLWYFJXBMJ-ZCFIWIBFSA-N 0 0 184.195 0.632 10 0 ACAERN CC[C@@H](CO)C(=O)Nc1cnoc1 306706616 345560238 /nfs/dbraw/zinc/56/02/38/345560238.db2.gz LYPOBLWYFJXBMJ-LURJTMIESA-N 0 0 184.195 0.632 10 0 ACAERN O=C(Nn1cn[nH]c1=S)C1CCC1 306706545 345560241 /nfs/dbraw/zinc/56/02/41/345560241.db2.gz IYZQAEAFUHDIKL-UHFFFAOYSA-N 0 0 198.251 0.811 10 0 ACAERN CC(C)n1cc(C(N)=S)nn1 306706860 345560760 /nfs/dbraw/zinc/56/07/60/345560760.db2.gz KYYBVRSNCSANMB-UHFFFAOYSA-N 0 0 170.241 0.493 10 0 ACAERN C[C@@H]1C[C@H]1CN1C(=O)COCC1=O 306707151 345560462 /nfs/dbraw/zinc/56/04/62/345560462.db2.gz JJBFRGBAYXBTMA-RQJHMYQMSA-N 0 0 183.207 0.028 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C(=O)COCC1=O 306707149 345560470 /nfs/dbraw/zinc/56/04/70/345560470.db2.gz JJBFRGBAYXBTMA-RNFRBKRXSA-N 0 0 183.207 0.028 10 0 ACAERN Cc1nn(C)cc1[C@H](O)C[NH+](C)C 306707052 345560503 /nfs/dbraw/zinc/56/05/03/345560503.db2.gz MFZSVQGTSVRFPZ-SECBINFHSA-N 0 0 183.255 0.324 10 0 ACAERN NS(=O)(=O)N1CCCC12CCC2 306707304 345560595 /nfs/dbraw/zinc/56/05/95/345560595.db2.gz JUPLQZUCUMRWNM-UHFFFAOYSA-N 0 0 190.268 0.208 10 0 ACAERN C[C@H]1C[C@@H]1CN1C(=O)COCC1=O 306707147 345560640 /nfs/dbraw/zinc/56/06/40/345560640.db2.gz JJBFRGBAYXBTMA-NKWVEPMBSA-N 0 0 183.207 0.028 10 0 ACAERN Cn1ncnc1[C@H](N)C(F)(F)F 306706883 345560686 /nfs/dbraw/zinc/56/06/86/345560686.db2.gz LGDSEBAGTZAWGP-VKHMYHEASA-N 0 0 180.133 0.377 10 0 ACAERN C[C@H]1C[C@H]1CN1C(=O)COCC1=O 306707145 345560709 /nfs/dbraw/zinc/56/07/09/345560709.db2.gz JJBFRGBAYXBTMA-BQBZGAKWSA-N 0 0 183.207 0.028 10 0 ACAERN Cn1ncnc1[C@@H](N)C(F)(F)F 306706882 345560748 /nfs/dbraw/zinc/56/07/48/345560748.db2.gz LGDSEBAGTZAWGP-GSVOUGTGSA-N 0 0 180.133 0.377 10 0 ACAERN Cc1nn(C)cc1[C@@H](O)C[NH+](C)C 306707053 345560751 /nfs/dbraw/zinc/56/07/51/345560751.db2.gz MFZSVQGTSVRFPZ-VIFPVBQESA-N 0 0 183.255 0.324 10 0 ACAERN CC1(C(=O)N[C@@H]2C[C@@H]2CO)CC1 306707629 345561177 /nfs/dbraw/zinc/56/11/77/345561177.db2.gz JXBNQFKHOVQFCG-RNFRBKRXSA-N 0 0 169.224 0.284 10 0 ACAERN CC1(C(=O)N[C@H]2C[C@H]2CO)CC1 306707628 345561184 /nfs/dbraw/zinc/56/11/84/345561184.db2.gz JXBNQFKHOVQFCG-BQBZGAKWSA-N 0 0 169.224 0.284 10 0 ACAERN CC1(C(=O)N[C@H]2C[C@@H]2CO)CC1 306707630 345561238 /nfs/dbraw/zinc/56/12/38/345561238.db2.gz JXBNQFKHOVQFCG-RQJHMYQMSA-N 0 0 169.224 0.284 10 0 ACAERN Cc1nc(C(=O)N(C)C#N)co1 306707632 345561259 /nfs/dbraw/zinc/56/12/59/345561259.db2.gz JXZBTFZEPBBKFX-UHFFFAOYSA-N 0 0 165.152 0.536 10 0 ACAERN O[C@@H]1C[NH+](CC=C2CCC2)C[C@H]1O 306707966 345561277 /nfs/dbraw/zinc/56/12/77/345561277.db2.gz NPFOWOCCIMCFFY-NXEZZACHSA-N 0 0 183.251 0.134 10 0 ACAERN O[C@H]1C[NH+](CC=C2CCC2)C[C@@H]1O 306707967 345561339 /nfs/dbraw/zinc/56/13/39/345561339.db2.gz NPFOWOCCIMCFFY-UWVGGRQHSA-N 0 0 183.251 0.134 10 0 ACAERN CCN1CC(=O)N[C@H]1c1ccoc1 306707614 345561356 /nfs/dbraw/zinc/56/13/56/345561356.db2.gz NDEJEXYWMREBTL-SECBINFHSA-N 0 0 180.207 0.730 10 0 ACAERN CCN(C)c1cc(C(N)=S)ncn1 306707701 345561376 /nfs/dbraw/zinc/56/13/76/345561376.db2.gz KFYZRMMIUGSTDJ-UHFFFAOYSA-N 0 0 196.279 0.567 10 0 ACAERN CCN1CC(=O)N[C@@H]1c1ccoc1 306707616 345561445 /nfs/dbraw/zinc/56/14/45/345561445.db2.gz NDEJEXYWMREBTL-VIFPVBQESA-N 0 0 180.207 0.730 10 0 ACAERN CCCC(=O)Nn1c(C)nnc1N 306708484 345561719 /nfs/dbraw/zinc/56/17/19/345561719.db2.gz ODLFOQAVMSWJLB-UHFFFAOYSA-N 0 0 183.215 0.039 10 0 ACAERN CCCCNc1ccc(=O)n(C)n1 306708408 345561801 /nfs/dbraw/zinc/56/18/01/345561801.db2.gz NVTCUENLJWVOBV-UHFFFAOYSA-N 0 0 181.239 0.992 10 0 ACAERN COc1nnc(OC)c2c1ncn2C 306708173 345561927 /nfs/dbraw/zinc/56/19/27/345561927.db2.gz SKOKMLGOHLATGT-UHFFFAOYSA-N 0 0 194.194 0.381 10 0 ACAERN Cn1cnc(C(=O)CN2CCC2)c1 306708531 345561969 /nfs/dbraw/zinc/56/19/69/345561969.db2.gz OHYILRMAOQBJKI-UHFFFAOYSA-N 0 0 179.223 0.309 10 0 ACAERN NC(=O)Oc1c(N)cccc1F 306709257 345562305 /nfs/dbraw/zinc/56/23/05/345562305.db2.gz QJWSODQCQNBXQH-UHFFFAOYSA-N 0 0 170.143 0.865 10 0 ACAERN O[C@@]1(c2ccc[nH]2)CCOC1 306708750 345562313 /nfs/dbraw/zinc/56/23/13/345562313.db2.gz LIHDGCKKGCFXET-QMMMGPOBSA-N 0 0 153.181 0.623 10 0 ACAERN c1ncn(CCc2cn[nH]c2)n1 306708614 345562391 /nfs/dbraw/zinc/56/23/91/345562391.db2.gz TUBMDRLHULTONK-UHFFFAOYSA-N 0 0 163.184 0.244 10 0 ACAERN CCNc1nn2c(=O)ccnc2s1 306709022 345562397 /nfs/dbraw/zinc/56/23/97/345562397.db2.gz ORKYZGDYAXHOSJ-UHFFFAOYSA-N 0 0 196.235 0.583 10 0 ACAERN O=C(N[C@H]1[C@H]2CCC[C@H]21)[C@H]1CCO1 306708846 345562399 /nfs/dbraw/zinc/56/23/99/345562399.db2.gz PGYDKNUXIZJCFA-BZNPZCIMSA-N 0 0 181.235 0.690 10 0 ACAERN O[C@]1(c2ccc[nH]2)CCOC1 306708749 345562403 /nfs/dbraw/zinc/56/24/03/345562403.db2.gz LIHDGCKKGCFXET-MRVPVSSYSA-N 0 0 153.181 0.623 10 0 ACAERN CC(=O)N1CC[C@@H](n2cc(N)cn2)C1 306709335 345562404 /nfs/dbraw/zinc/56/24/04/345562404.db2.gz QQBQNQWBCPHPCJ-SECBINFHSA-N 0 0 194.238 0.259 10 0 ACAERN COC[C@]1(C)CNC(=S)N1 306709463 345562754 /nfs/dbraw/zinc/56/27/54/345562754.db2.gz LWVFXJZZTJMEDV-LURJTMIESA-N 0 0 160.242 0.281 10 0 ACAERN C[C@H](O)c1cn(Cc2cn[nH]c2)nn1 306709639 345562867 /nfs/dbraw/zinc/56/28/67/345562867.db2.gz PYEYWIFHJHZPKH-LURJTMIESA-N 0 0 193.210 0.103 10 0 ACAERN CO[C@H]1C[C@@H](NC(=O)C(C)(C)O)C1 306709352 345562897 /nfs/dbraw/zinc/56/28/97/345562897.db2.gz PKFZUIAPTQDMAA-KNVOCYPGSA-N 0 0 187.239 0.051 10 0 ACAERN COC[C@@]1(C)CNC(=S)N1 306709465 345562942 /nfs/dbraw/zinc/56/29/42/345562942.db2.gz LWVFXJZZTJMEDV-ZCFIWIBFSA-N 0 0 160.242 0.281 10 0 ACAERN C[C@@H](O)c1cn(Cc2cn[nH]c2)nn1 306709640 345562955 /nfs/dbraw/zinc/56/29/55/345562955.db2.gz PYEYWIFHJHZPKH-ZCFIWIBFSA-N 0 0 193.210 0.103 10 0 ACAERN CN1CC(=O)N[C@@]1(C)c1cccs1 306709366 345562965 /nfs/dbraw/zinc/56/29/65/345562965.db2.gz PLXMPDMGEKMOSK-SECBINFHSA-N 0 0 196.275 0.982 10 0 ACAERN CN1CC(=O)N[C@]1(C)c1cccs1 306709368 345562974 /nfs/dbraw/zinc/56/29/74/345562974.db2.gz PLXMPDMGEKMOSK-VIFPVBQESA-N 0 0 196.275 0.982 10 0 ACAERN CC(C)(CO)Sc1cc(N)ncn1 306709345 345563070 /nfs/dbraw/zinc/56/30/70/345563070.db2.gz PHQBGLDPQYWOOX-UHFFFAOYSA-N 0 0 199.279 0.922 10 0 ACAERN c1cnn(Cc2ncc[nH]2)c1 306710546 345563304 /nfs/dbraw/zinc/56/33/04/345563304.db2.gz UFOUMJTUFQEJNI-UHFFFAOYSA-N 0 0 148.169 0.655 10 0 ACAERN O=C(Nc1c[nH]cn1)c1cc[nH]n1 306710472 345563324 /nfs/dbraw/zinc/56/33/24/345563324.db2.gz MUUAIIYGDODKMK-UHFFFAOYSA-N 0 0 177.167 0.385 10 0 ACAERN C[C@@H](CF)NC(=O)c1cncnc1N 306710055 345563333 /nfs/dbraw/zinc/56/33/33/345563333.db2.gz MKQYVTRWBGDXMR-YFKPBYRVSA-N 0 0 198.201 0.147 10 0 ACAERN Cc1nc([C@]2([NH3+])CC[C@@H]2C)no1 306710565 345563448 /nfs/dbraw/zinc/56/34/48/345563448.db2.gz UPSCLDNAZFCIDK-XNCJUZBTSA-N 0 0 167.212 0.962 10 0 ACAERN Cc1nc([C@@]2([NH3+])CC[C@H]2C)no1 306710564 345563517 /nfs/dbraw/zinc/56/35/17/345563517.db2.gz UPSCLDNAZFCIDK-SVGQVSJJSA-N 0 0 167.212 0.962 10 0 ACAERN FC1CN(Cc2cn[nH]c2)C1 306710441 345563539 /nfs/dbraw/zinc/56/35/39/345563539.db2.gz MRRTZMGCIPCLHX-UHFFFAOYSA-N 0 0 155.176 0.563 10 0 ACAERN Cc1nc([C@]2([NH3+])CC[C@H]2C)no1 306710566 345563571 /nfs/dbraw/zinc/56/35/71/345563571.db2.gz UPSCLDNAZFCIDK-XRGYYRRGSA-N 0 0 167.212 0.962 10 0 ACAERN Cc1nc([C@@]2([NH3+])CC[C@@H]2C)no1 306710567 345563595 /nfs/dbraw/zinc/56/35/95/345563595.db2.gz UPSCLDNAZFCIDK-YLWLKBPMSA-N 0 0 167.212 0.962 10 0 ACAERN C[C@H](CF)NC(=O)c1cncnc1N 306710054 345563612 /nfs/dbraw/zinc/56/36/12/345563612.db2.gz MKQYVTRWBGDXMR-RXMQYKEDSA-N 0 0 198.201 0.147 10 0 ACAERN c1nc(C2=NCCN2)cs1 306710410 345563648 /nfs/dbraw/zinc/56/36/48/345563648.db2.gz MOLPDDKIFCQLGK-UHFFFAOYSA-N 0 0 153.210 0.493 10 0 ACAERN C[C@H]1C[C@H](C)[NH+]1CC1OCCO1 306710863 345563879 /nfs/dbraw/zinc/56/38/79/345563879.db2.gz NBHXMDCYWOWCEP-YUMQZZPRSA-N 0 0 171.240 0.842 10 0 ACAERN CC(C)CC(=O)N(C)C#N 306710948 345563997 /nfs/dbraw/zinc/56/39/97/345563997.db2.gz NEHKNNJQMQXEFO-UHFFFAOYSA-N 0 0 140.186 0.972 10 0 ACAERN O=S(=O)([N-]c1ncccn1)C1CC1 306710810 345564012 /nfs/dbraw/zinc/56/40/12/345564012.db2.gz URXNPFAQTNVDGX-UHFFFAOYSA-N 0 0 199.235 0.381 10 0 ACAERN CCNc1nc(N)nc([C@@H](C)NC)n1 306711090 345564033 /nfs/dbraw/zinc/56/40/33/345564033.db2.gz RQCUGFLYWVWFBJ-RXMQYKEDSA-N 0 0 196.258 0.166 10 0 ACAERN OC[C@H]1C[C@@H]1Nc1ccnc(Cl)n1 306710779 345564049 /nfs/dbraw/zinc/56/40/49/345564049.db2.gz MZSREJJLJPILHK-RITPCOANSA-N 0 0 199.641 0.923 10 0 ACAERN O=c1[n-]c(NCCO)ncc1Cl 306710851 345564076 /nfs/dbraw/zinc/56/40/76/345564076.db2.gz VHBUUBBJEDDNQH-UHFFFAOYSA-N 0 0 189.602 0.240 10 0 ACAERN C[C@@H]1C[C@@H](C)[NH+]1CC1OCCO1 306710853 345564124 /nfs/dbraw/zinc/56/41/24/345564124.db2.gz NBHXMDCYWOWCEP-HTQZYQBOSA-N 0 0 171.240 0.842 10 0 ACAERN OC[C@H]1C[C@H]1Nc1ccnc(Cl)n1 306710778 345564227 /nfs/dbraw/zinc/56/42/27/345564227.db2.gz MZSREJJLJPILHK-PHDIDXHHSA-N 0 0 199.641 0.923 10 0 ACAERN CCN1C(=O)CN[C@H]1c1cncs1 306710672 345564233 /nfs/dbraw/zinc/56/42/33/345564233.db2.gz RHFYALIZNPSNFP-MRVPVSSYSA-N 0 0 197.263 0.593 10 0 ACAERN CCN1C(=O)CN[C@@H]1c1cncs1 306710674 345564260 /nfs/dbraw/zinc/56/42/60/345564260.db2.gz RHFYALIZNPSNFP-QMMMGPOBSA-N 0 0 197.263 0.593 10 0 ACAERN CONC(=O)CC1CCC(=O)CC1 306711590 345564547 /nfs/dbraw/zinc/56/45/47/345564547.db2.gz SDVNOPCXLSMZIS-UHFFFAOYSA-N 0 0 185.223 0.813 10 0 ACAERN C[C@H]1CS[C@H](c2cnnn2C)N1 306711985 345564699 /nfs/dbraw/zinc/56/46/99/345564699.db2.gz YLYDATXGNAXVFS-CAHLUQPWSA-N 0 0 184.268 0.539 10 0 ACAERN CNc1ccc(N2CCNC2=O)cn1 306711598 345564740 /nfs/dbraw/zinc/56/47/40/345564740.db2.gz SEBBBAUZFJBZKJ-UHFFFAOYSA-N 0 0 192.222 0.653 10 0 ACAERN Cc1nc(C)c(CNC(N)=O)o1 306711803 345564760 /nfs/dbraw/zinc/56/47/60/345564760.db2.gz SMTVAFYMHORPAW-UHFFFAOYSA-N 0 0 169.184 0.460 10 0 ACAERN CN1CN(Cc2nccs2)CC1=O 306711516 345564817 /nfs/dbraw/zinc/56/48/17/345564817.db2.gz SBDCLGCBAAVDTC-UHFFFAOYSA-N 0 0 197.263 0.375 10 0 ACAERN CO[C@H](C)[C@H]1CC(=O)NC(=O)[C@@H]1C 306712111 345565069 /nfs/dbraw/zinc/56/50/69/345565069.db2.gz TWIPQWIMEXASNQ-QYNIQEEDSA-N 0 0 185.223 0.320 10 0 ACAERN CCOc1cc(C(N)=S)nc(C)n1 306712087 345565048 /nfs/dbraw/zinc/56/50/48/345565048.db2.gz SXOAIZJUVRZCAH-UHFFFAOYSA-N 0 0 197.263 0.818 10 0 ACAERN CC1(C)NC(=O)C[C@@H]1c1csnn1 306712862 345565050 /nfs/dbraw/zinc/56/50/50/345565050.db2.gz AAHZZQCBSVMWLI-RXMQYKEDSA-N 0 0 197.263 0.920 10 0 ACAERN CNC(=O)[C@@H]1C[C@@H](C)CCO1 306712333 345565051 /nfs/dbraw/zinc/56/50/51/345565051.db2.gz YXYWTNUIWHNVPF-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CCNC(=O)N(C)c1cnccn1 306712109 345565064 /nfs/dbraw/zinc/56/50/64/345565064.db2.gz TWFHVBCMUNGIKL-UHFFFAOYSA-N 0 0 180.211 0.642 10 0 ACAERN CN(C#N)CC(=O)Nc1nccs1 306712451 345565109 /nfs/dbraw/zinc/56/51/09/345565109.db2.gz UEXFHKWBGIUGCJ-UHFFFAOYSA-N 0 0 196.235 0.494 10 0 ACAERN CO[C@H](C)[C@@H]1CC(=O)NC(=O)[C@@H]1C 306712110 345565120 /nfs/dbraw/zinc/56/51/20/345565120.db2.gz TWIPQWIMEXASNQ-FSDSQADBSA-N 0 0 185.223 0.320 10 0 ACAERN CO[C@H](C)[C@H]1CC(=O)NC(=O)[C@H]1C 306712113 345565125 /nfs/dbraw/zinc/56/51/25/345565125.db2.gz TWIPQWIMEXASNQ-XVMARJQXSA-N 0 0 185.223 0.320 10 0 ACAERN CCN1C(=O)CN[C@@H]1c1cscn1 306712039 345565127 /nfs/dbraw/zinc/56/51/27/345565127.db2.gz SNJKWUKFMGZZDJ-QMMMGPOBSA-N 0 0 197.263 0.593 10 0 ACAERN C[C@@H]1CS[C@@H](c2cnnn2C)N1 306711988 345565130 /nfs/dbraw/zinc/56/51/30/345565130.db2.gz YLYDATXGNAXVFS-VDTYLAMSSA-N 0 0 184.268 0.539 10 0 ACAERN CC1(C(=O)N[C@@H]2CC[C@H]2O)CC1 306712202 345565152 /nfs/dbraw/zinc/56/51/52/345565152.db2.gz OKFXLWRJXGCDOE-RNFRBKRXSA-N 0 0 169.224 0.426 10 0 ACAERN CCN1C(=O)CN[C@H]1c1cscn1 306712038 345565167 /nfs/dbraw/zinc/56/51/67/345565167.db2.gz SNJKWUKFMGZZDJ-MRVPVSSYSA-N 0 0 197.263 0.593 10 0 ACAERN C[C@H]1CS[C@@H](c2cnnn2C)N1 306711986 345565171 /nfs/dbraw/zinc/56/51/71/345565171.db2.gz YLYDATXGNAXVFS-FSPLSTOPSA-N 0 0 184.268 0.539 10 0 ACAERN Cn1cccc1[C@@H]1COC(=O)N1 306712566 345565182 /nfs/dbraw/zinc/56/51/82/345565182.db2.gz ZIFKJMMJGIFRLW-LURJTMIESA-N 0 0 166.180 0.806 10 0 ACAERN CC1(C)NC(=O)C[C@H]1c1csnn1 306712864 345565204 /nfs/dbraw/zinc/56/52/04/345565204.db2.gz AAHZZQCBSVMWLI-YFKPBYRVSA-N 0 0 197.263 0.920 10 0 ACAERN C[C@@H]1CS[C@H](c2cnnn2C)N1 306711987 345565223 /nfs/dbraw/zinc/56/52/23/345565223.db2.gz YLYDATXGNAXVFS-IYSWYEEDSA-N 0 0 184.268 0.539 10 0 ACAERN Cn1ccnc1NC(=O)CC(N)=S 306713396 345565606 /nfs/dbraw/zinc/56/56/06/345565606.db2.gz CPBCCGMPHHGHEE-UHFFFAOYSA-N 0 0 198.251 0.035 10 0 ACAERN Cn1cc(N)c(N2CC=CC2)n1 306713011 345565673 /nfs/dbraw/zinc/56/56/73/345565673.db2.gz ZPYBUDVDPOXJDJ-UHFFFAOYSA-N 0 0 164.212 0.379 10 0 ACAERN O=C(Nc1cn[nH]n1)[C@H]1CCCS1 306713547 345565685 /nfs/dbraw/zinc/56/56/85/345565685.db2.gz YUWGZBDVMFJSGL-RXMQYKEDSA-N 0 0 198.251 0.639 10 0 ACAERN NNCc1cc(F)ccc1N 306713479 345565698 /nfs/dbraw/zinc/56/56/98/345565698.db2.gz XPQDYMXSILMKNZ-UHFFFAOYSA-N 0 0 155.176 0.371 10 0 ACAERN Cc1nn(C)cc1C1(O)CCOCC1 306713355 345565704 /nfs/dbraw/zinc/56/57/04/345565704.db2.gz VLFLQGWFCJRSOU-UHFFFAOYSA-N 0 0 196.250 0.727 10 0 ACAERN Cc1c[nH]c(N2CCC2)n1 306713358 345565752 /nfs/dbraw/zinc/56/57/52/345565752.db2.gz VLRWVGGMWXMKSZ-UHFFFAOYSA-N 0 0 137.186 0.928 10 0 ACAERN O=C(Nc1cn[nH]n1)[C@@H]1CCCS1 306713548 345565812 /nfs/dbraw/zinc/56/58/12/345565812.db2.gz YUWGZBDVMFJSGL-YFKPBYRVSA-N 0 0 198.251 0.639 10 0 ACAERN CC(C)C(=O)NC1COCCOC1 306713182 345565836 /nfs/dbraw/zinc/56/58/36/345565836.db2.gz XKWYTLJXZPYRSO-UHFFFAOYSA-N 0 0 187.239 0.174 10 0 ACAERN Cc1nnc(CN(C)C)n1C 306713252 345565853 /nfs/dbraw/zinc/56/58/53/345565853.db2.gz VBUUHRSYDUSFDU-UHFFFAOYSA-N 0 0 154.217 0.185 10 0 ACAERN CNC(=O)Oc1cccnc1N 306713278 345565865 /nfs/dbraw/zinc/56/58/65/345565865.db2.gz VDIZGECYJKGEFB-UHFFFAOYSA-N 0 0 167.168 0.382 10 0 ACAERN COCN1C(=O)NC2(CCC2)C1=O 306713917 345565986 /nfs/dbraw/zinc/56/59/86/345565986.db2.gz QCYHRBSWQSJLRN-UHFFFAOYSA-N 0 0 184.195 0.065 10 0 ACAERN Nc1n[nH]c(S[C@@H]2CCCC2=O)n1 306713852 345566054 /nfs/dbraw/zinc/56/60/54/345566054.db2.gz PVFHWZKFWKNJHA-RXMQYKEDSA-N 0 0 198.251 0.601 10 0 ACAERN Cc1nnsc1[C@H](O)[C@@H]1C=CC[NH2+]1 306714105 345566129 /nfs/dbraw/zinc/56/61/29/345566129.db2.gz DPBRVQFDJQFVOB-NKWVEPMBSA-N 0 0 197.263 0.408 10 0 ACAERN Cc1nnsc1[C@@H](O)[C@H]1C=CC[NH2+]1 306714107 345566154 /nfs/dbraw/zinc/56/61/54/345566154.db2.gz DPBRVQFDJQFVOB-RQJHMYQMSA-N 0 0 197.263 0.408 10 0 ACAERN Cc1nnsc1[C@H](O)[C@H]1C=CC[NH2+]1 306714106 345566173 /nfs/dbraw/zinc/56/61/73/345566173.db2.gz DPBRVQFDJQFVOB-RNFRBKRXSA-N 0 0 197.263 0.408 10 0 ACAERN Cc1nnsc1[C@@H](O)[C@@H]1C=CC[NH2+]1 306714104 345566295 /nfs/dbraw/zinc/56/62/95/345566295.db2.gz DPBRVQFDJQFVOB-BQBZGAKWSA-N 0 0 197.263 0.408 10 0 ACAERN Nc1n[nH]c(S[C@H]2CCCC2=O)n1 306713853 345566478 /nfs/dbraw/zinc/56/64/78/345566478.db2.gz PVFHWZKFWKNJHA-YFKPBYRVSA-N 0 0 198.251 0.601 10 0 ACAERN Cc1ccc(OC(=O)[C@@H](C)O)cn1 306714513 345566704 /nfs/dbraw/zinc/56/67/04/345566704.db2.gz QSGNNDOLGSACFW-SSDOTTSWSA-N 0 0 181.191 0.676 10 0 ACAERN CONC(=O)N[C@@]1(C)CCCOC1 306714747 345566739 /nfs/dbraw/zinc/56/67/39/345566739.db2.gz XJGGQSZDKULCGY-QMMMGPOBSA-N 0 0 188.227 0.416 10 0 ACAERN NNC(=S)N[C@H](C1CCC1)C1CC1 306714787 345566740 /nfs/dbraw/zinc/56/67/40/345566740.db2.gz XQJSBLOCQNCFQL-MRVPVSSYSA-N 0 0 199.323 0.903 10 0 ACAERN NNC(=S)N[C@@H](C1CCC1)C1CC1 306714788 345566748 /nfs/dbraw/zinc/56/67/48/345566748.db2.gz XQJSBLOCQNCFQL-QMMMGPOBSA-N 0 0 199.323 0.903 10 0 ACAERN C[C@H]1C[C@@H]1n1cnc(N)n1 306714615 345566762 /nfs/dbraw/zinc/56/67/62/345566762.db2.gz FIPUBBFECGORHM-WHFBIAKZSA-N 0 0 138.174 0.441 10 0 ACAERN C[C@@H]1C[C@@H]1n1cnc(N)n1 306714614 345566804 /nfs/dbraw/zinc/56/68/04/345566804.db2.gz FIPUBBFECGORHM-UHNVWZDZSA-N 0 0 138.174 0.441 10 0 ACAERN CN1C(=S)N=NC1Cn1ccnc1 306714910 345566807 /nfs/dbraw/zinc/56/68/07/345566807.db2.gz RGZWGKGVZPCCLB-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN CCN1C(=O)[C@H](C)N(C)C1=S 306714858 345566817 /nfs/dbraw/zinc/56/68/17/345566817.db2.gz RAEIDYFQGRQYIR-YFKPBYRVSA-N 0 0 172.253 0.454 10 0 ACAERN CCN1C(=O)[C@@H](C)N(C)C1=S 306714857 345566848 /nfs/dbraw/zinc/56/68/48/345566848.db2.gz RAEIDYFQGRQYIR-RXMQYKEDSA-N 0 0 172.253 0.454 10 0 ACAERN C[C@H]1C[C@H]1n1cnc(N)n1 306714612 345566850 /nfs/dbraw/zinc/56/68/50/345566850.db2.gz FIPUBBFECGORHM-CRCLSJGQSA-N 0 0 138.174 0.441 10 0 ACAERN C[C@@H]1C[C@H]1n1cnc(N)n1 306714613 345566929 /nfs/dbraw/zinc/56/69/29/345566929.db2.gz FIPUBBFECGORHM-RFZPGFLSSA-N 0 0 138.174 0.441 10 0 ACAERN CONC(=O)N[C@]1(C)CCCOC1 306714746 345567071 /nfs/dbraw/zinc/56/70/71/345567071.db2.gz XJGGQSZDKULCGY-MRVPVSSYSA-N 0 0 188.227 0.416 10 0 ACAERN O=C(NCC(F)(F)F)[C@H]1CCO1 306719370 345571236 /nfs/dbraw/zinc/57/12/36/345571236.db2.gz XTLMXIWKSVMDPR-SCSAIBSYSA-N 0 0 183.129 0.454 10 0 ACAERN CO[C@@H]1COCC[C@@]1(O)c1ccco1 306715299 345567352 /nfs/dbraw/zinc/56/73/52/345567352.db2.gz YRWVUJPPQFSIQA-NXEZZACHSA-N 0 0 198.218 0.903 10 0 ACAERN CNC(=O)/C=C/c1cc[nH]c1 306715168 345567354 /nfs/dbraw/zinc/56/73/54/345567354.db2.gz RRZOOXDJBIFCLX-NSCUHMNNSA-N 0 0 150.181 0.774 10 0 ACAERN O=C(NCC1CCCC1)C1COC1 306715169 345567356 /nfs/dbraw/zinc/56/73/56/345567356.db2.gz RSRFYNRTUYJIJM-UHFFFAOYSA-N 0 0 183.251 0.939 10 0 ACAERN CO[C@H]1COCC[C@]1(O)c1ccco1 306715300 345567360 /nfs/dbraw/zinc/56/73/60/345567360.db2.gz YRWVUJPPQFSIQA-UWVGGRQHSA-N 0 0 198.218 0.903 10 0 ACAERN CONCc1nccc(C)n1 306714937 345567427 /nfs/dbraw/zinc/56/74/27/345567427.db2.gz RLADYDGSUCPQPQ-UHFFFAOYSA-N 0 0 153.185 0.436 10 0 ACAERN CCNc1cc(N)nc(OCC)n1 306715218 345567475 /nfs/dbraw/zinc/56/74/75/345567475.db2.gz YGUHPXMUPKZPEE-UHFFFAOYSA-N 0 0 182.227 0.889 10 0 ACAERN O=C(c1ccnc(F)c1)N1CC1 306715356 345567511 /nfs/dbraw/zinc/56/75/11/345567511.db2.gz SFUSZNGFRYKOFG-UHFFFAOYSA-N 0 0 166.155 0.677 10 0 ACAERN CCNC(=O)/C=C/c1cnccn1 306715221 345567539 /nfs/dbraw/zinc/56/75/39/345567539.db2.gz YHMWZDUXZBPFME-ONEGZZNKSA-N 0 0 177.207 0.626 10 0 ACAERN CO[C@@H]1COCC[C@]1(O)c1ccco1 306715302 345567580 /nfs/dbraw/zinc/56/75/80/345567580.db2.gz YRWVUJPPQFSIQA-ZJUUUORDSA-N 0 0 198.218 0.903 10 0 ACAERN CSC(C)(C)CNN 306715013 345567583 /nfs/dbraw/zinc/56/75/83/345567583.db2.gz XUMXFBDWXUFCGJ-UHFFFAOYSA-N 0 0 134.248 0.591 10 0 ACAERN CCOc1ncnc(C)c1N 306715407 345567601 /nfs/dbraw/zinc/56/76/01/345567601.db2.gz SLIFPZMBSBKFAA-UHFFFAOYSA-N 0 0 153.185 0.766 10 0 ACAERN Cc1nn(C)c(N)c1-c1cnccn1 306715089 345567610 /nfs/dbraw/zinc/56/76/10/345567610.db2.gz YEXOSIXESQUMBL-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CO[C@H]1COCC[C@@]1(O)c1ccco1 306715301 345567657 /nfs/dbraw/zinc/56/76/57/345567657.db2.gz YRWVUJPPQFSIQA-VHSXEESVSA-N 0 0 198.218 0.903 10 0 ACAERN Cc1cc([C@H](N)c2cn[nH]n2)sn1 306715562 345568284 /nfs/dbraw/zinc/56/82/84/345568284.db2.gz ZXENIRWEXQMZHL-SSDOTTSWSA-N 0 0 195.251 0.618 10 0 ACAERN CC(C)[C@](C)(CO)NC=O 306715688 345568083 /nfs/dbraw/zinc/56/80/83/345568083.db2.gz ANGVXOAQLVFBKK-ZETCQYMHSA-N 0 0 145.202 0.139 10 0 ACAERN CO[C@H](C)[C@H]1CC(=O)NC1(C)C 306715566 345568096 /nfs/dbraw/zinc/56/80/96/345568096.db2.gz ZXGUHCALFRLUGO-RNFRBKRXSA-N 0 0 171.240 0.936 10 0 ACAERN CNC(=O)N1CCC2(CC2)C1 306716076 345568120 /nfs/dbraw/zinc/56/81/20/345568120.db2.gz FPLKBBMSMJRJGP-UHFFFAOYSA-N 0 0 154.213 0.812 10 0 ACAERN CN1CN(Cc2cccs2)CC1=O 306715521 345568122 /nfs/dbraw/zinc/56/81/22/345568122.db2.gz ZQBVXZLHDHDHIQ-UHFFFAOYSA-N 0 0 196.275 0.980 10 0 ACAERN Cc1nn(C)cc1[C@@H](O)c1ncc[nH]1 306715756 345568160 /nfs/dbraw/zinc/56/81/60/345568160.db2.gz ASVTYMUFLVTGDE-MRVPVSSYSA-N 0 0 192.222 0.533 10 0 ACAERN O=S1CCN(Cc2ccc[nH]2)CC1 306716018 345568194 /nfs/dbraw/zinc/56/81/94/345568194.db2.gz SYRVIAZEAUADBL-UHFFFAOYSA-N 0 0 198.291 0.579 10 0 ACAERN Cc1cc([C@@H](N)c2cn[nH]n2)sn1 306715563 345568198 /nfs/dbraw/zinc/56/81/98/345568198.db2.gz ZXENIRWEXQMZHL-ZETCQYMHSA-N 0 0 195.251 0.618 10 0 ACAERN CO[C@@H](C)[C@H]1CC(=O)NC1(C)C 306715565 345568258 /nfs/dbraw/zinc/56/82/58/345568258.db2.gz ZXGUHCALFRLUGO-NKWVEPMBSA-N 0 0 171.240 0.936 10 0 ACAERN CC1(CNC(=O)C(C)(C)F)COC1 306715909 345568275 /nfs/dbraw/zinc/56/82/75/345568275.db2.gz SQEDTIXBEKWQNV-UHFFFAOYSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@H]1CN(Cc2cn[nH]n2)CCS1 306715686 345568312 /nfs/dbraw/zinc/56/83/12/345568312.db2.gz AMUKUAWUGRYREQ-ZETCQYMHSA-N 0 0 198.295 0.742 10 0 ACAERN CO[C@@H](C)[C@@H]1CC(=O)NC1(C)C 306715564 345568319 /nfs/dbraw/zinc/56/83/19/345568319.db2.gz ZXGUHCALFRLUGO-BQBZGAKWSA-N 0 0 171.240 0.936 10 0 ACAERN CC[C@H](F)CN1C(=O)COCC1=O 306715513 345568341 /nfs/dbraw/zinc/56/83/41/345568341.db2.gz ZOTZCTPOMNXFDQ-LURJTMIESA-N 0 0 189.186 0.120 10 0 ACAERN CC(=O)C(=O)Nc1cnccc1C 306716021 345568344 /nfs/dbraw/zinc/56/83/44/345568344.db2.gz TTXMSFSKGRTPFQ-UHFFFAOYSA-N 0 0 178.191 0.918 10 0 ACAERN CO[C@H](C)[C@@H]1CC(=O)NC1(C)C 306715567 345568358 /nfs/dbraw/zinc/56/83/58/345568358.db2.gz ZXGUHCALFRLUGO-RQJHMYQMSA-N 0 0 171.240 0.936 10 0 ACAERN Cc1nn(C)cc1[C@H](O)c1ncc[nH]1 306715759 345568437 /nfs/dbraw/zinc/56/84/37/345568437.db2.gz ASVTYMUFLVTGDE-QMMMGPOBSA-N 0 0 192.222 0.533 10 0 ACAERN CNC(=S)NCc1conc1C 306715834 345568444 /nfs/dbraw/zinc/56/84/44/345568444.db2.gz ARCKYEQFTJOKEI-UHFFFAOYSA-N 0 0 185.252 0.577 10 0 ACAERN CC[C@@H](F)CN1C(=O)COCC1=O 306715514 345568450 /nfs/dbraw/zinc/56/84/50/345568450.db2.gz ZOTZCTPOMNXFDQ-ZCFIWIBFSA-N 0 0 189.186 0.120 10 0 ACAERN CC(C)[C@@](C)(CO)NC=O 306715684 345568457 /nfs/dbraw/zinc/56/84/57/345568457.db2.gz ANGVXOAQLVFBKK-SSDOTTSWSA-N 0 0 145.202 0.139 10 0 ACAERN CC(C)=CCN[C@@H]1CCOC1=O 306716143 345568549 /nfs/dbraw/zinc/56/85/49/345568549.db2.gz ATNBEQJEYNFDOM-MRVPVSSYSA-N 0 0 169.224 0.858 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1CCNC(C)(C)C1 306716490 345568557 /nfs/dbraw/zinc/56/85/57/345568557.db2.gz FUVBXBTWOWCORP-SSDOTTSWSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)(O)C(C)(C)CNC(N)=O 306716483 345568579 /nfs/dbraw/zinc/56/85/79/345568579.db2.gz FTQHNKXMZHZERL-UHFFFAOYSA-N 0 0 174.244 0.452 10 0 ACAERN CONC(=O)N1CC[C@H](O)C[C@@H]1C 306716448 345568590 /nfs/dbraw/zinc/56/85/90/345568590.db2.gz TZLUGUCXPDMLOD-BQBZGAKWSA-N 0 0 188.227 0.103 10 0 ACAERN CCONC(=O)C1(C)CC1 306716781 345568664 /nfs/dbraw/zinc/56/86/64/345568664.db2.gz GPMGATUYKDYXEJ-UHFFFAOYSA-N 0 0 143.186 0.854 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H](C)C(F)(F)F 306716902 345568654 /nfs/dbraw/zinc/56/86/54/345568654.db2.gz GFJCYVYLSUYQQU-WHFBIAKZSA-N 0 0 196.172 0.715 10 0 ACAERN CONC(=O)N1CC[C@H](O)C[C@H]1C 306716462 345568678 /nfs/dbraw/zinc/56/86/78/345568678.db2.gz TZLUGUCXPDMLOD-RQJHMYQMSA-N 0 0 188.227 0.103 10 0 ACAERN CONC(=O)N1CC[C@@H](O)C[C@H]1C 306716458 345568706 /nfs/dbraw/zinc/56/87/06/345568706.db2.gz TZLUGUCXPDMLOD-RNFRBKRXSA-N 0 0 188.227 0.103 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCNC(C)(C)C1 306716492 345568786 /nfs/dbraw/zinc/56/87/86/345568786.db2.gz FUVBXBTWOWCORP-ZETCQYMHSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H]1NCC(=O)N1[C@H](C)C(F)(F)F 306716897 345568749 /nfs/dbraw/zinc/56/87/49/345568749.db2.gz GFJCYVYLSUYQQU-RFZPGFLSSA-N 0 0 196.172 0.715 10 0 ACAERN CONC(=O)N1CC[C@@H](O)C[C@@H]1C 306716454 345568767 /nfs/dbraw/zinc/56/87/67/345568767.db2.gz TZLUGUCXPDMLOD-NKWVEPMBSA-N 0 0 188.227 0.103 10 0 ACAERN Nc1cncnc1N1CC=CC1 306716766 345568772 /nfs/dbraw/zinc/56/87/72/345568772.db2.gz GNWYEJMIHIAHDK-UHFFFAOYSA-N 0 0 162.196 0.435 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H](C)C(F)(F)F 306716900 345568914 /nfs/dbraw/zinc/56/89/14/345568914.db2.gz GFJCYVYLSUYQQU-UHNVWZDZSA-N 0 0 196.172 0.715 10 0 ACAERN C[C@H](N1C(=O)CN[C@H]1C)C(F)(F)F 306716894 345569057 /nfs/dbraw/zinc/56/90/57/345569057.db2.gz GFJCYVYLSUYQQU-CRCLSJGQSA-N 0 0 196.172 0.715 10 0 ACAERN Cc1ccc(Cn2cnc(N)n2)o1 306717197 345569174 /nfs/dbraw/zinc/56/91/74/345569174.db2.gz GODWLAPNSQUPKW-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN CC1(C)COCN1C(N)=O 306717931 345569190 /nfs/dbraw/zinc/56/91/90/345569190.db2.gz GXURPCZNVKDFFP-UHFFFAOYSA-N 0 0 144.174 0.133 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1NC(=O)C(F)F 306717551 345569191 /nfs/dbraw/zinc/56/91/91/345569191.db2.gz GSCAUEIJUXAJRU-NGJCXOISSA-N 0 0 193.193 0.934 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1NC(=O)C(F)F 306717553 345569367 /nfs/dbraw/zinc/56/93/67/345569367.db2.gz GSCAUEIJUXAJRU-SRQIZXRXSA-N 0 0 193.193 0.934 10 0 ACAERN C[C@@H]1C[C@H](NC(=O)C(F)F)[C@@H](C)O1 306717552 345569427 /nfs/dbraw/zinc/56/94/27/345569427.db2.gz GSCAUEIJUXAJRU-PBXRRBTRSA-N 0 0 193.193 0.934 10 0 ACAERN CC1(C)CC2(C1)NC(=O)NC2=O 306717929 345569461 /nfs/dbraw/zinc/56/94/61/345569461.db2.gz GXNYETVOABUECD-UHFFFAOYSA-N 0 0 168.196 0.385 10 0 ACAERN COC[C@@H](C)C(=O)Nc1cc[nH]n1 306717653 345569474 /nfs/dbraw/zinc/56/94/74/345569474.db2.gz VMOWBIADYDVCSG-ZCFIWIBFSA-N 0 0 183.211 0.631 10 0 ACAERN COC[C@H](C)C(=O)Nc1cc[nH]n1 306717652 345569498 /nfs/dbraw/zinc/56/94/98/345569498.db2.gz VMOWBIADYDVCSG-LURJTMIESA-N 0 0 183.211 0.631 10 0 ACAERN C[C@@H]1C[C@@H](NC(=O)C(F)F)[C@@H](C)O1 306717550 345569527 /nfs/dbraw/zinc/56/95/27/345569527.db2.gz GSCAUEIJUXAJRU-HSUXUTPPSA-N 0 0 193.193 0.934 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@@H](C)C(F)F)C1=O 306719303 345570229 /nfs/dbraw/zinc/57/02/29/345570229.db2.gz KMPRPIGBZYSBCJ-ZLUOBGJFSA-N 0 0 192.209 0.806 10 0 ACAERN C[C@H]1C[C@H](NC2CC2)C(=O)O1 306718929 345570215 /nfs/dbraw/zinc/57/02/15/345570215.db2.gz WXEIDVDACPSUHJ-FSPLSTOPSA-N 0 0 155.197 0.442 10 0 ACAERN C[C@H]1C[C@@H](NC2CC2)C(=O)O1 306718927 345570222 /nfs/dbraw/zinc/57/02/22/345570222.db2.gz WXEIDVDACPSUHJ-CAHLUQPWSA-N 0 0 155.197 0.442 10 0 ACAERN C[C@@H]([C@H]1NCC(=O)NC1=O)C(C)(C)C 306718782 345570243 /nfs/dbraw/zinc/57/02/43/345570243.db2.gz WSWNJNNXLBDYNG-POYBYMJQSA-N 0 0 198.266 0.283 10 0 ACAERN C[C@@H]1C[C@@H](NC2CC2)C(=O)O1 306718931 345570260 /nfs/dbraw/zinc/57/02/60/345570260.db2.gz WXEIDVDACPSUHJ-IYSWYEEDSA-N 0 0 155.197 0.442 10 0 ACAERN C[C@@H]1N[C@@H](C)N([C@H](C)C(F)F)C1=O 306719302 345570267 /nfs/dbraw/zinc/57/02/67/345570267.db2.gz KMPRPIGBZYSBCJ-KVQBGUIXSA-N 0 0 192.209 0.806 10 0 ACAERN C[C@H]([C@@H]1NCC(=O)NC1=O)C(C)(C)C 306718783 345570316 /nfs/dbraw/zinc/57/03/16/345570316.db2.gz WSWNJNNXLBDYNG-SVRRBLITSA-N 0 0 198.266 0.283 10 0 ACAERN C[C@@H]([C@@H]1NCC(=O)NC1=O)C(C)(C)C 306718784 345570336 /nfs/dbraw/zinc/57/03/36/345570336.db2.gz WSWNJNNXLBDYNG-XPUUQOCRSA-N 0 0 198.266 0.283 10 0 ACAERN C[C@H]([C@H]1NCC(=O)NC1=O)C(C)(C)C 306718781 345570346 /nfs/dbraw/zinc/57/03/46/345570346.db2.gz WSWNJNNXLBDYNG-HTRCEHHLSA-N 0 0 198.266 0.283 10 0 ACAERN CCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C 306719092 345570356 /nfs/dbraw/zinc/57/03/56/345570356.db2.gz JWICLBGKJKHRPE-SFYZADRCSA-N 0 0 198.266 0.570 10 0 ACAERN CCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C 306719090 345570359 /nfs/dbraw/zinc/57/03/59/345570359.db2.gz JWICLBGKJKHRPE-HTQZYQBOSA-N 0 0 198.266 0.570 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H](C)C(F)F)C1=O 306719301 345570364 /nfs/dbraw/zinc/57/03/64/345570364.db2.gz KMPRPIGBZYSBCJ-JKUQZMGJSA-N 0 0 192.209 0.806 10 0 ACAERN CCCC(=O)N[C@H]1CCC(=O)N[C@H]1C 306719093 345570372 /nfs/dbraw/zinc/57/03/72/345570372.db2.gz JWICLBGKJKHRPE-YUMQZZPRSA-N 0 0 198.266 0.570 10 0 ACAERN C[C@@H]1N[C@@H](C)N([C@@H](C)C(F)F)C1=O 306719300 345570380 /nfs/dbraw/zinc/57/03/80/345570380.db2.gz KMPRPIGBZYSBCJ-HCWXCVPCSA-N 0 0 192.209 0.806 10 0 ACAERN C[C@@H]1C[C@H](NC2CC2)C(=O)O1 306718933 345570390 /nfs/dbraw/zinc/57/03/90/345570390.db2.gz WXEIDVDACPSUHJ-VDTYLAMSSA-N 0 0 155.197 0.442 10 0 ACAERN O=C1CCN(C[C@H]2CCC=CO2)C1 306720075 345570771 /nfs/dbraw/zinc/57/07/71/345570771.db2.gz MCPCBJRBDRGHDK-SNVBAGLBSA-N 0 0 181.235 0.954 10 0 ACAERN Nc1nc(CO)ccc1Cl 306719645 345570818 /nfs/dbraw/zinc/57/08/18/345570818.db2.gz LMSZIIJXFPXDDF-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN CC1(C)SC[C@H]1N1CCC(=O)C1=O 306719764 345570837 /nfs/dbraw/zinc/57/08/37/345570837.db2.gz LUPUPUHONUUGGR-SSDOTTSWSA-N 0 0 199.275 0.682 10 0 ACAERN O=C(NCC(F)(F)F)[C@@H]1CCO1 306719369 345570920 /nfs/dbraw/zinc/57/09/20/345570920.db2.gz XTLMXIWKSVMDPR-BYPYZUCNSA-N 0 0 183.129 0.454 10 0 ACAERN Cn1nccc1CNc1c[nH]cn1 306719705 345571021 /nfs/dbraw/zinc/57/10/21/345571021.db2.gz YJYVRGMSWVJUAI-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN O=C1CCN(C[C@@H]2CCC=CO2)C1 306720074 345571047 /nfs/dbraw/zinc/57/10/47/345571047.db2.gz MCPCBJRBDRGHDK-JTQLQIEISA-N 0 0 181.235 0.954 10 0 ACAERN C[C@@H]1CC[C@@H](CNN)C1 306719884 345571087 /nfs/dbraw/zinc/57/10/87/345571087.db2.gz YPJIDZCYFJFCNC-RNFRBKRXSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@@H]1CC[C@H](CNN)C1 306719885 345571111 /nfs/dbraw/zinc/57/11/11/345571111.db2.gz YPJIDZCYFJFCNC-RQJHMYQMSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@H]1CC[C@@H](CNN)C1 306719883 345571115 /nfs/dbraw/zinc/57/11/15/345571115.db2.gz YPJIDZCYFJFCNC-NKWVEPMBSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@H]1CC[C@H](CNN)C1 306719882 345571119 /nfs/dbraw/zinc/57/11/19/345571119.db2.gz YPJIDZCYFJFCNC-BQBZGAKWSA-N 0 0 128.219 0.886 10 0 ACAERN Nc1nnc(NCCCF)o1 306719424 345571223 /nfs/dbraw/zinc/57/12/23/345571223.db2.gz YCBDJLHEBZGYIP-UHFFFAOYSA-N 0 0 160.152 0.423 10 0 ACAERN O=C1O[C@H](CO)[C@H]2CC=CC[C@@H]12 306719685 345571254 /nfs/dbraw/zinc/57/12/54/345571254.db2.gz YIDWWXHEGSTYKG-XLPZGREQSA-N 0 0 168.192 0.487 10 0 ACAERN CC1(C)SC[C@@H]1N1CCC(=O)C1=O 306719765 345571267 /nfs/dbraw/zinc/57/12/67/345571267.db2.gz LUPUPUHONUUGGR-ZETCQYMHSA-N 0 0 199.275 0.682 10 0 ACAERN O=c1ccnc(-c2csnn2)[nH]1 306719994 345571273 /nfs/dbraw/zinc/57/12/73/345571273.db2.gz ZAQCXIKYEWWCFY-UHFFFAOYSA-N 0 0 180.192 0.701 10 0 ACAERN CCC[C@@]1(C2CC2)OC(N)=NC1=O 306720815 345571984 /nfs/dbraw/zinc/57/19/84/345571984.db2.gz DAKLBZCVDYNVQT-VIFPVBQESA-N 0 0 182.223 0.807 10 0 ACAERN Cc1nnsc1Cn1nccc1N 306720841 345572152 /nfs/dbraw/zinc/57/21/52/345572152.db2.gz HOBGZYLWWVSNBR-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CCC[C@]1(C2CC2)OC(N)=NC1=O 306720813 345572263 /nfs/dbraw/zinc/57/22/63/345572263.db2.gz DAKLBZCVDYNVQT-SECBINFHSA-N 0 0 182.223 0.807 10 0 ACAERN Cn1cc([C@@H](O)[C@H]2CCCCO2)nn1 306721634 345572407 /nfs/dbraw/zinc/57/24/07/345572407.db2.gz DWLHRSBHDFIANT-RKDXNWHRSA-N 0 0 197.238 0.418 10 0 ACAERN Cn1cc([C@H](O)[C@H]2CCCCO2)nn1 306721631 345572467 /nfs/dbraw/zinc/57/24/67/345572467.db2.gz DWLHRSBHDFIANT-BDAKNGLRSA-N 0 0 197.238 0.418 10 0 ACAERN CC(=O)[C@@H](C)N1CCN2CC[C@H]1C2 306721413 345572588 /nfs/dbraw/zinc/57/25/88/345572588.db2.gz OLBVPKGNYGCZDV-SCZZXKLOSA-N 0 0 182.267 0.354 10 0 ACAERN Cn1cc([C@H](O)[C@@H]2CCCCO2)nn1 306721633 345572501 /nfs/dbraw/zinc/57/25/01/345572501.db2.gz DWLHRSBHDFIANT-IUCAKERBSA-N 0 0 197.238 0.418 10 0 ACAERN Cn1cc([C@@H](O)[C@@H]2CCCCO2)nn1 306721632 345572531 /nfs/dbraw/zinc/57/25/31/345572531.db2.gz DWLHRSBHDFIANT-DTWKUNHWSA-N 0 0 197.238 0.418 10 0 ACAERN C[C@H]([NH3+])C(=O)NC1CC(C)(C)C1 306762252 345597998 /nfs/dbraw/zinc/59/79/98/345597998.db2.gz DPPMRQMEDJQEAC-LURJTMIESA-N 0 0 170.256 0.638 10 0 ACAERN C/C=C(/C)C(=O)N[C@@H]1C[C@@H]1[NH3+] 306765403 345600356 /nfs/dbraw/zinc/60/03/56/345600356.db2.gz AAAXKEHILPBRLC-DIKVHYHRSA-N 0 0 154.213 0.168 10 0 ACAERN O=C(Nc1cn[nH]n1)c1ccc[nH]1 306722537 345573276 /nfs/dbraw/zinc/57/32/76/345573276.db2.gz FQUQTSMZLHABOJ-UHFFFAOYSA-N 0 0 177.167 0.385 10 0 ACAERN Cn1cc([C@@H](O)C2(O)CCCC2)nn1 306723606 345573688 /nfs/dbraw/zinc/57/36/88/345573688.db2.gz HJZVSSPZTZDBOM-MRVPVSSYSA-N 0 0 197.238 0.154 10 0 ACAERN Cn1cc([C@H](O)C2(O)CCCC2)nn1 306723616 345573792 /nfs/dbraw/zinc/57/37/92/345573792.db2.gz HJZVSSPZTZDBOM-QMMMGPOBSA-N 0 0 197.238 0.154 10 0 ACAERN Cc1ccoc1[C@H](O)c1ncnn1C 306723414 345573895 /nfs/dbraw/zinc/57/38/95/345573895.db2.gz HFDSUOMZXNEWGL-ZETCQYMHSA-N 0 0 193.206 0.798 10 0 ACAERN Cc1ccoc1[C@@H](O)c1ncnn1C 306723413 345574015 /nfs/dbraw/zinc/57/40/15/345574015.db2.gz HFDSUOMZXNEWGL-SSDOTTSWSA-N 0 0 193.206 0.798 10 0 ACAERN OCc1nnc(NCc2ccoc2)o1 306723412 345574076 /nfs/dbraw/zinc/57/40/76/345574076.db2.gz HFBCYNFIQDAOAC-UHFFFAOYSA-N 0 0 195.178 0.767 10 0 ACAERN OCCNc1ccc2c(c1)C[C@@H](O)C2 306724190 345574846 /nfs/dbraw/zinc/57/48/46/345574846.db2.gz IHNRCDZNLWHFND-NSHDSACASA-N 0 0 193.246 0.550 10 0 ACAERN OCCNc1ccc2c(c1)C[C@H](O)C2 306724189 345574907 /nfs/dbraw/zinc/57/49/07/345574907.db2.gz IHNRCDZNLWHFND-LLVKDONJSA-N 0 0 193.246 0.550 10 0 ACAERN Cc1nnc(CNC#N)s1 306724264 345574999 /nfs/dbraw/zinc/57/49/99/345574999.db2.gz UNOPTWXZIWVXRB-UHFFFAOYSA-N 0 0 154.198 0.417 10 0 ACAERN NC(=O)NC[C@@H]1CC12CCOCC2 306724976 345575077 /nfs/dbraw/zinc/57/50/77/345575077.db2.gz JRWAKHAZENCLTK-ZETCQYMHSA-N 0 0 184.239 0.471 10 0 ACAERN Cn1ncc([C@@H]2CC(=O)NC2(C)C)n1 306724985 345575121 /nfs/dbraw/zinc/57/51/21/345575121.db2.gz JTOPBYCXESHFQN-LURJTMIESA-N 0 0 194.238 0.197 10 0 ACAERN NC(=O)NC[C@H]1CC12CCOCC2 306724975 345575130 /nfs/dbraw/zinc/57/51/30/345575130.db2.gz JRWAKHAZENCLTK-SSDOTTSWSA-N 0 0 184.239 0.471 10 0 ACAERN O=C(Nc1ccco1)N1CC(O)C1 306725013 345575210 /nfs/dbraw/zinc/57/52/10/345575210.db2.gz JWHXKUOWNXNHDA-UHFFFAOYSA-N 0 0 182.179 0.488 10 0 ACAERN Cn1ncc([C@H]2CC(=O)NC2(C)C)n1 306724986 345575226 /nfs/dbraw/zinc/57/52/26/345575226.db2.gz JTOPBYCXESHFQN-ZCFIWIBFSA-N 0 0 194.238 0.197 10 0 ACAERN O=c1cncc(NC[C@H]2CCOC2)[nH]1 306725506 345575867 /nfs/dbraw/zinc/57/58/67/345575867.db2.gz KNDXWVGJYQJBQL-SSDOTTSWSA-N 0 0 195.222 0.631 10 0 ACAERN C[C@@H](CC(F)F)N1C(=O)CNC1=O 306725564 345575887 /nfs/dbraw/zinc/57/58/87/345575887.db2.gz KUDNPKBOODBTFF-BYPYZUCNSA-N 0 0 192.165 0.582 10 0 ACAERN C[C@H](Nc1cc(N)ns1)[C@@H](C)O 306725891 345575921 /nfs/dbraw/zinc/57/59/21/345575921.db2.gz YBZLLGVEDMZRMF-CRCLSJGQSA-N 0 0 187.268 0.907 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cc(N)ns1 306725892 345576005 /nfs/dbraw/zinc/57/60/05/345576005.db2.gz YBZLLGVEDMZRMF-RFZPGFLSSA-N 0 0 187.268 0.907 10 0 ACAERN O=c1cncc(NC[C@@H]2CCOC2)[nH]1 306725507 345576018 /nfs/dbraw/zinc/57/60/18/345576018.db2.gz KNDXWVGJYQJBQL-ZETCQYMHSA-N 0 0 195.222 0.631 10 0 ACAERN C[C@H](CC(F)F)N1C(=O)CNC1=O 306725565 345576133 /nfs/dbraw/zinc/57/61/33/345576133.db2.gz KUDNPKBOODBTFF-SCSAIBSYSA-N 0 0 192.165 0.582 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1cc(N)ns1 306725893 345576140 /nfs/dbraw/zinc/57/61/40/345576140.db2.gz YBZLLGVEDMZRMF-UHNVWZDZSA-N 0 0 187.268 0.907 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cc(N)ns1 306725894 345576168 /nfs/dbraw/zinc/57/61/68/345576168.db2.gz YBZLLGVEDMZRMF-WHFBIAKZSA-N 0 0 187.268 0.907 10 0 ACAERN CC(C)[S@](=O)N1CCN[C@H](C)C1 306770885 345604002 /nfs/dbraw/zinc/60/40/02/345604002.db2.gz QWPKNTXYCXNDRD-PELKAZGASA-N 0 0 190.312 0.352 10 0 ACAERN CSC[C@@H](O)c1ncnn1C 306776683 345607218 /nfs/dbraw/zinc/60/72/18/345607218.db2.gz ZNJLOUBSYRZQQM-RXMQYKEDSA-N 0 0 173.241 0.212 10 0 ACAERN C[C@@H](CC(N)=S)[NH+]1CC(C)(O)C1 306726731 345576372 /nfs/dbraw/zinc/57/63/72/345576372.db2.gz BYTHNCJHENAROC-LURJTMIESA-N 0 0 188.296 0.118 10 0 ACAERN Cc1nc(-c2cnn(C)n2)ccc1N 306726545 345576386 /nfs/dbraw/zinc/57/63/86/345576386.db2.gz MDIZCFDOEVJLJM-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@H](CC(N)=S)[NH+]1CC(C)(O)C1 306726733 345576398 /nfs/dbraw/zinc/57/63/98/345576398.db2.gz BYTHNCJHENAROC-ZCFIWIBFSA-N 0 0 188.296 0.118 10 0 ACAERN O=c1ccc(NCC2CCC2)n[nH]1 306726569 345576483 /nfs/dbraw/zinc/57/64/83/345576483.db2.gz MFBOPXLNHIKECR-UHFFFAOYSA-N 0 0 179.223 0.982 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N1CC(C)(O)C1 306726620 345576588 /nfs/dbraw/zinc/57/65/88/345576588.db2.gz ZPSROGBBOKUBIY-HTQZYQBOSA-N 0 0 183.251 0.626 10 0 ACAERN CC1(C)CC(n2nnnc2N)C1 306726590 345576652 /nfs/dbraw/zinc/57/66/52/345576652.db2.gz ZMHGAAWULSIXAS-UHFFFAOYSA-N 0 0 167.216 0.616 10 0 ACAERN Nc1nccc(CO)c1Cl 306726446 345576907 /nfs/dbraw/zinc/57/69/07/345576907.db2.gz ZIXQSWWGSOSPEH-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN CCC(=O)Nc1ccnc(OC)n1 306726799 345576910 /nfs/dbraw/zinc/57/69/10/345576910.db2.gz ATQAPIBCWQRVBX-UHFFFAOYSA-N 0 0 181.195 0.834 10 0 ACAERN OCCc1cnc([C@H]2CCC[NH2+]2)nc1 306726496 345576915 /nfs/dbraw/zinc/57/69/15/345576915.db2.gz LYQQYSJTDGGLAV-SECBINFHSA-N 0 0 193.250 0.436 10 0 ACAERN CCC(=O)N[C@@H]1CNCC(F)(F)C1 306727598 345577058 /nfs/dbraw/zinc/57/70/58/345577058.db2.gz MVCOSHRTWMJNBC-LURJTMIESA-N 0 0 192.209 0.510 10 0 ACAERN Cn1ncc([C@H](O)C2(O)CCCC2)n1 306727067 345577130 /nfs/dbraw/zinc/57/71/30/345577130.db2.gz MLDYZDWOIAWCMJ-QMMMGPOBSA-N 0 0 197.238 0.154 10 0 ACAERN Cn1nnc(C(=O)[C@H]2CCCS2)n1 306726916 345577136 /nfs/dbraw/zinc/57/71/36/345577136.db2.gz JBDRSYWJPNMQTK-RXMQYKEDSA-N 0 0 198.251 0.288 10 0 ACAERN Cn1ncc([C@@H](O)C2(O)CCCC2)n1 306727066 345577144 /nfs/dbraw/zinc/57/71/44/345577144.db2.gz MLDYZDWOIAWCMJ-MRVPVSSYSA-N 0 0 197.238 0.154 10 0 ACAERN C[C@@H]1NCN([C@H](C)C(F)(F)F)C1=O 306727316 345577163 /nfs/dbraw/zinc/57/71/63/345577163.db2.gz JFAZGGGDWREMTI-CRCLSJGQSA-N 0 0 196.172 0.715 10 0 ACAERN C[C@H]1NCN([C@H](C)C(F)(F)F)C1=O 306727317 345577188 /nfs/dbraw/zinc/57/71/88/345577188.db2.gz JFAZGGGDWREMTI-RFZPGFLSSA-N 0 0 196.172 0.715 10 0 ACAERN CC1(C)C[NH+](/C=C/C(=O)[O-])C1 306727149 345577195 /nfs/dbraw/zinc/57/71/95/345577195.db2.gz CFUGWSILSYFYTF-ONEGZZNKSA-N 0 0 155.197 0.927 10 0 ACAERN C[C@@H]1NCN([C@@H](C)C(F)(F)F)C1=O 306727320 345577270 /nfs/dbraw/zinc/57/72/70/345577270.db2.gz JFAZGGGDWREMTI-WHFBIAKZSA-N 0 0 196.172 0.715 10 0 ACAERN CNC(=O)NCc1cc[nH]c(=O)c1 306727848 345577337 /nfs/dbraw/zinc/57/73/37/345577337.db2.gz BDGHNCVHRZPWOB-UHFFFAOYSA-N 0 0 181.195 0.216 10 0 ACAERN CCC(=O)N[C@H]1CNCC(F)(F)C1 306727599 345577388 /nfs/dbraw/zinc/57/73/88/345577388.db2.gz MVCOSHRTWMJNBC-ZCFIWIBFSA-N 0 0 192.209 0.510 10 0 ACAERN C[C@H](N1CN[C@H](C)C1=O)C(F)(F)F 306727319 345577436 /nfs/dbraw/zinc/57/74/36/345577436.db2.gz JFAZGGGDWREMTI-UHNVWZDZSA-N 0 0 196.172 0.715 10 0 ACAERN Cn1nnc(C(=O)[C@@H]2CCCS2)n1 306726920 345577513 /nfs/dbraw/zinc/57/75/13/345577513.db2.gz JBDRSYWJPNMQTK-YFKPBYRVSA-N 0 0 198.251 0.288 10 0 ACAERN Cc1ncc(-c2n[nH]c(=O)s2)n1C 306728298 345577742 /nfs/dbraw/zinc/57/77/42/345577742.db2.gz NLARIXAATQMUPS-UHFFFAOYSA-N 0 0 196.235 0.540 10 0 ACAERN Cc1ccnn1C[C@H]1CCC(=O)N1 306727993 345577754 /nfs/dbraw/zinc/57/77/54/345577754.db2.gz NCBXVBCTOJMOOT-MRVPVSSYSA-N 0 0 179.223 0.470 10 0 ACAERN O=C(C1=CCC1)N1CCC[C@H](O)C1 306728741 345577866 /nfs/dbraw/zinc/57/78/66/345577866.db2.gz NWRSZDXMRXDYJV-VIFPVBQESA-N 0 0 181.235 0.690 10 0 ACAERN NC(=S)N1CC(OC(F)F)C1 306728128 345577934 /nfs/dbraw/zinc/57/79/34/345577934.db2.gz JXAKHUFZMTXOTC-UHFFFAOYSA-N 0 0 182.195 0.153 10 0 ACAERN O=C(C1=CCC1)N1CCC[C@@H](O)C1 306728740 345577983 /nfs/dbraw/zinc/57/79/83/345577983.db2.gz NWRSZDXMRXDYJV-SECBINFHSA-N 0 0 181.235 0.690 10 0 ACAERN Cc1nc(N)nn1-c1cccnc1 306728277 345578061 /nfs/dbraw/zinc/57/80/61/345578061.db2.gz NHDFFWVHGPNYCT-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCNC(=O)N1COCC1(C)C 306728413 345578143 /nfs/dbraw/zinc/57/81/43/345578143.db2.gz JYYDDEYUOWZRPW-UHFFFAOYSA-N 0 0 172.228 0.784 10 0 ACAERN CSC1([C@H]2NC(=N)NC2=O)CCC1 306728866 345578375 /nfs/dbraw/zinc/57/83/75/345578375.db2.gz NZSQLUKLTYOUTN-YFKPBYRVSA-N 0 0 199.279 0.085 10 0 ACAERN CN1CC(Nc2ccc(F)cn2)C1 306729524 345578471 /nfs/dbraw/zinc/57/84/71/345578471.db2.gz DAQRKPDKELUYKH-UHFFFAOYSA-N 0 0 181.214 0.947 10 0 ACAERN O=C(N[C@H]1CC[C@@H](O)C1)C(F)F 306729513 345578526 /nfs/dbraw/zinc/57/85/26/345578526.db2.gz CZZXRRJGCRELTE-CRCLSJGQSA-N 0 0 179.166 0.281 10 0 ACAERN CSC1([C@@H]2NC(=N)NC2=O)CCC1 306728853 345578775 /nfs/dbraw/zinc/57/87/75/345578775.db2.gz NZSQLUKLTYOUTN-RXMQYKEDSA-N 0 0 199.279 0.085 10 0 ACAERN O=C1CC[C@H](COc2cn[nH]c2)N1 306729271 345578835 /nfs/dbraw/zinc/57/88/35/345578835.db2.gz ONUJSOUEGBZVIZ-ZCFIWIBFSA-N 0 0 181.195 0.067 10 0 ACAERN O=C1CC[C@@H](COc2cn[nH]c2)N1 306729270 345578850 /nfs/dbraw/zinc/57/88/50/345578850.db2.gz ONUJSOUEGBZVIZ-LURJTMIESA-N 0 0 181.195 0.067 10 0 ACAERN COC1(C)CN(c2nc(C)c[nH]2)C1 306729448 345578891 /nfs/dbraw/zinc/57/88/91/345578891.db2.gz CVJXMFHQXFSLNL-UHFFFAOYSA-N 0 0 181.239 0.943 10 0 ACAERN CC(C)(C)[C@H](CO)NC#N 306729816 345579097 /nfs/dbraw/zinc/57/90/97/345579097.db2.gz DFTUPRDEXNWUTJ-LURJTMIESA-N 0 0 142.202 0.464 10 0 ACAERN C[S@](=O)Nc1nccc(Cl)n1 306729795 345579203 /nfs/dbraw/zinc/57/92/03/345579203.db2.gz DENHTQFKQYBLGH-NSHDSACASA-N 0 0 191.643 0.835 10 0 ACAERN Cc1cc(-c2cn(C)nn2)c[nH]c1=O 306730067 345579316 /nfs/dbraw/zinc/57/93/16/345579316.db2.gz PCEJKXHRXNCZFP-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN Cc1ccoc1CNc1n[nH]c(N)n1 306730447 345579377 /nfs/dbraw/zinc/57/93/77/345579377.db2.gz PJDJUGROJBVZCH-UHFFFAOYSA-N 0 0 193.210 0.900 10 0 ACAERN O=C(NC1CCC1)N[C@@H]1C[C@@H]1CO 306730791 345579518 /nfs/dbraw/zinc/57/95/18/345579518.db2.gz PWLDLEBQUVYPDB-HTRCEHHLSA-N 0 0 184.239 0.219 10 0 ACAERN O=C(NC1CCC1)N[C@H]1C[C@H]1CO 306730797 345579640 /nfs/dbraw/zinc/57/96/40/345579640.db2.gz PWLDLEBQUVYPDB-XPUUQOCRSA-N 0 0 184.239 0.219 10 0 ACAERN Cc1noc(NC[C@](C)(O)C2CC2)n1 306731190 345579710 /nfs/dbraw/zinc/57/97/10/345579710.db2.gz QNWWLKZBZOIQGS-VIFPVBQESA-N 0 0 197.238 0.951 10 0 ACAERN Cc1noc(NC[C@@](C)(O)C2CC2)n1 306731188 345579741 /nfs/dbraw/zinc/57/97/41/345579741.db2.gz QNWWLKZBZOIQGS-SECBINFHSA-N 0 0 197.238 0.951 10 0 ACAERN CNc1nccc(Cn2cncn2)n1 306731117 345579807 /nfs/dbraw/zinc/57/98/07/345579807.db2.gz QLVUTFHPLRMOOH-UHFFFAOYSA-N 0 0 190.210 0.158 10 0 ACAERN O=C(NC1CCC1)N[C@H]1C[C@@H]1CO 306730795 345579812 /nfs/dbraw/zinc/57/98/12/345579812.db2.gz PWLDLEBQUVYPDB-SVRRBLITSA-N 0 0 184.239 0.219 10 0 ACAERN C[C@H](N1CC(=O)NC1=O)C(F)(F)F 306731504 345580268 /nfs/dbraw/zinc/58/02/68/345580268.db2.gz GLPANLJNBPEKCY-VKHMYHEASA-N 0 0 196.128 0.489 10 0 ACAERN O=C(c1ccc(=O)[nH]c1)N1CCOC1 306731502 345580297 /nfs/dbraw/zinc/58/02/97/345580297.db2.gz GLOBBNIAIBPWPF-UHFFFAOYSA-N 0 0 194.190 0.217 10 0 ACAERN C[C@@H](N1CC(=O)NC1=O)C(F)(F)F 306731503 345580313 /nfs/dbraw/zinc/58/03/13/345580313.db2.gz GLPANLJNBPEKCY-GSVOUGTGSA-N 0 0 196.128 0.489 10 0 ACAERN C[C@@]1(c2ccncn2)CC(=O)N1 306731806 345580328 /nfs/dbraw/zinc/58/03/28/345580328.db2.gz GPMYMMYHRNMADC-QMMMGPOBSA-N 0 0 163.180 0.212 10 0 ACAERN Nc1nc(N[C@H]2C[C@@H]3C[C@@H]3C2)n[nH]1 306731529 345580336 /nfs/dbraw/zinc/58/03/36/345580336.db2.gz GMNHEECSVONCLX-FPFOFBBKSA-N 0 0 179.227 0.597 10 0 ACAERN O=c1ccc(N[C@H]2CCSC2)n[nH]1 306731292 345580347 /nfs/dbraw/zinc/58/03/47/345580347.db2.gz QPCVHWZYOIBEGV-LURJTMIESA-N 0 0 197.263 0.687 10 0 ACAERN C[C@]1(c2ccncn2)CC(=O)N1 306731805 345580402 /nfs/dbraw/zinc/58/04/02/345580402.db2.gz GPMYMMYHRNMADC-MRVPVSSYSA-N 0 0 163.180 0.212 10 0 ACAERN Nc1cc(CO)ncc1Cl 306732112 345580943 /nfs/dbraw/zinc/58/09/43/345580943.db2.gz GXGZPAYFBOXIQN-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)C(F)(F)F 306733101 345581131 /nfs/dbraw/zinc/58/11/31/345581131.db2.gz IASXZESYHUUFJY-REOHCLBHSA-N 0 0 195.148 0.750 10 0 ACAERN C[C@@H]1C[C@H](N2CCNC2=O)[C@@H](C)O1 306733381 345581143 /nfs/dbraw/zinc/58/11/43/345581143.db2.gz NDZUXYNOFFGWJW-PRJMDXOYSA-N 0 0 184.239 0.578 10 0 ACAERN OC[C@@H]1CCCCC[C@H]1[NH2+]C1COC1 306733134 345581147 /nfs/dbraw/zinc/58/11/47/345581147.db2.gz SPRHDQAVBXFKLP-GXSJLCMTSA-N 0 0 199.294 0.916 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1N1CCNC1=O 306733380 345581152 /nfs/dbraw/zinc/58/11/52/345581152.db2.gz NDZUXYNOFFGWJW-GJMOJQLCSA-N 0 0 184.239 0.578 10 0 ACAERN C[C@@H]1C[C@@H](N2CCNC2=O)[C@@H](C)O1 306733378 345581157 /nfs/dbraw/zinc/58/11/57/345581157.db2.gz NDZUXYNOFFGWJW-BWZBUEFSSA-N 0 0 184.239 0.578 10 0 ACAERN CC1(C)[C@@H](O)CCN1c1nnc(N)o1 306732868 345581199 /nfs/dbraw/zinc/58/11/99/345581199.db2.gz SKVBBOBDTSRRTO-YFKPBYRVSA-N 0 0 198.226 0.001 10 0 ACAERN Cn1cc([C@]2(O)CCCOCC2)nn1 306733274 345581224 /nfs/dbraw/zinc/58/12/24/345581224.db2.gz SVERKKMZEDEXPC-VIFPVBQESA-N 0 0 197.238 0.203 10 0 ACAERN C[C@@H](Nc1n[nH]c(N)n1)C(F)(F)F 306733103 345581238 /nfs/dbraw/zinc/58/12/38/345581238.db2.gz IASXZESYHUUFJY-UWTATZPHSA-N 0 0 195.148 0.750 10 0 ACAERN CC1(C)[C@H](O)CCN1c1nnc(N)o1 306732859 345581248 /nfs/dbraw/zinc/58/12/48/345581248.db2.gz SKVBBOBDTSRRTO-RXMQYKEDSA-N 0 0 198.226 0.001 10 0 ACAERN OC[C@H]1CCCCC[C@@H]1[NH2+]C1COC1 306733143 345581318 /nfs/dbraw/zinc/58/13/18/345581318.db2.gz SPRHDQAVBXFKLP-KOLCDFICSA-N 0 0 199.294 0.916 10 0 ACAERN CN(C)C(=O)Cn1ccsc1=N 306732798 345581342 /nfs/dbraw/zinc/58/13/42/345581342.db2.gz SKGRZPSKDLBAJR-UHFFFAOYSA-N 0 0 185.252 0.117 10 0 ACAERN Cc1ncn(CC[C@@H](C)O)c(=O)c1C 306732551 345581350 /nfs/dbraw/zinc/58/13/50/345581350.db2.gz HIDYSTUVFXONHN-SSDOTTSWSA-N 0 0 196.250 0.631 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1N1CCNC1=O 306733379 345581405 /nfs/dbraw/zinc/58/14/05/345581405.db2.gz NDZUXYNOFFGWJW-CSMHCCOUSA-N 0 0 184.239 0.578 10 0 ACAERN Cc1nc(C)c([C@H](O)C(N)=O)s1 306733729 345581523 /nfs/dbraw/zinc/58/15/23/345581523.db2.gz NJTPDJFGLDNHJV-YFKPBYRVSA-N 0 0 186.236 0.279 10 0 ACAERN COC1([C@@H](O)c2cn(C)nn2)CCC1 306734276 345581629 /nfs/dbraw/zinc/58/16/29/345581629.db2.gz UPGHKBHWNBWEKL-QMMMGPOBSA-N 0 0 197.238 0.418 10 0 ACAERN N[C@H](Cc1cnsn1)C(F)F 306733757 345581649 /nfs/dbraw/zinc/58/16/49/345581649.db2.gz NLZZISSHYAJUKF-SCSAIBSYSA-N 0 0 179.195 0.673 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@H](O)c1cnn(C)n1 306734310 345581680 /nfs/dbraw/zinc/58/16/80/345581680.db2.gz URNYIOGCCSCPSB-OOZYFLPDSA-N 0 0 197.238 0.274 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@@H](O)c1cnn(C)n1 306734309 345581685 /nfs/dbraw/zinc/58/16/85/345581685.db2.gz URNYIOGCCSCPSB-LKEWCRSYSA-N 0 0 197.238 0.274 10 0 ACAERN N[C@@H](Cc1cnsn1)C(F)F 306733756 345581700 /nfs/dbraw/zinc/58/17/00/345581700.db2.gz NLZZISSHYAJUKF-BYPYZUCNSA-N 0 0 179.195 0.673 10 0 ACAERN COC1([C@H](O)c2cn(C)nn2)CCC1 306734275 345581742 /nfs/dbraw/zinc/58/17/42/345581742.db2.gz UPGHKBHWNBWEKL-MRVPVSSYSA-N 0 0 197.238 0.418 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@@H](O)c1cnn(C)n1 306734308 345581745 /nfs/dbraw/zinc/58/17/45/345581745.db2.gz URNYIOGCCSCPSB-ACLDMZEESA-N 0 0 197.238 0.274 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@H](O)c1cnn(C)n1 306734311 345581842 /nfs/dbraw/zinc/58/18/42/345581842.db2.gz URNYIOGCCSCPSB-ZKWXMUAHSA-N 0 0 197.238 0.274 10 0 ACAERN CC[S@](=O)Nc1ccc(=O)[nH]c1 306735241 345582576 /nfs/dbraw/zinc/58/25/76/345582576.db2.gz PBSCEWUZANMOGA-LBPRGKRZSA-N 0 0 186.236 0.883 10 0 ACAERN Cc1nc(C)c([C@@H](O)C(N)=O)s1 306733728 345581992 /nfs/dbraw/zinc/58/19/92/345581992.db2.gz NJTPDJFGLDNHJV-RXMQYKEDSA-N 0 0 186.236 0.279 10 0 ACAERN O=c1cncc(NC2CCOCC2)[nH]1 306734650 345582124 /nfs/dbraw/zinc/58/21/24/345582124.db2.gz VDDFGHIUKCUJAM-UHFFFAOYSA-N 0 0 195.222 0.773 10 0 ACAERN C[C@@]1([C@H]2CCCO2)OC(=O)N=C1N 306734400 345582221 /nfs/dbraw/zinc/58/22/21/345582221.db2.gz OCYITUQYNORPDJ-XRGYYRRGSA-N 0 0 184.195 0.432 10 0 ACAERN COC1C=NN(C)C1=O 306734943 345582476 /nfs/dbraw/zinc/58/24/76/345582476.db2.gz VKDAPYQFLOROHB-UHFFFAOYSA-N 0 0 128.131 0.134 10 0 ACAERN C[C@]1([C@@H]2CCCO2)OC(=O)N=C1N 306734401 345582488 /nfs/dbraw/zinc/58/24/88/345582488.db2.gz OCYITUQYNORPDJ-YLWLKBPMSA-N 0 0 184.195 0.432 10 0 ACAERN CO[C@H]1C[C@@H](Nc2cncc(N)n2)C1 306734349 345582514 /nfs/dbraw/zinc/58/25/14/345582514.db2.gz UTVOCFWMGODXML-KNVOCYPGSA-N 0 0 194.238 0.648 10 0 ACAERN C[C@@]1([C@@H]2CCCO2)OC(=O)N=C1N 306734399 345582539 /nfs/dbraw/zinc/58/25/39/345582539.db2.gz OCYITUQYNORPDJ-XNCJUZBTSA-N 0 0 184.195 0.432 10 0 ACAERN CONC(=O)N[C@H]1CC[C@H](F)C1 306805443 345626161 /nfs/dbraw/zinc/62/61/61/345626161.db2.gz AJNDWJAHRVUXTL-WDSKDSINSA-N 0 0 176.191 0.738 10 0 ACAERN COC1([C@H]([NH3+])c2cnn(C)n2)CCC1 306735664 345583080 /nfs/dbraw/zinc/58/30/80/345583080.db2.gz WJQLUHUSGJJNAU-MRVPVSSYSA-N 0 0 196.254 0.384 10 0 ACAERN Cn1ncc(C(=O)C[C@@H]2CCOC2)n1 306735970 345583084 /nfs/dbraw/zinc/58/30/84/345583084.db2.gz WZCRJLMZAHBFQI-ZETCQYMHSA-N 0 0 195.222 0.424 10 0 ACAERN CC1(C)CN(C(N)=O)[C@@H]2COC[C@H]21 306735524 345583120 /nfs/dbraw/zinc/58/31/20/345583120.db2.gz PKQSMSTZDFFVMF-RNFRBKRXSA-N 0 0 184.239 0.422 10 0 ACAERN CC1(C)CN(C(N)=O)[C@H]2COC[C@@H]21 306735522 345583124 /nfs/dbraw/zinc/58/31/24/345583124.db2.gz PKQSMSTZDFFVMF-BQBZGAKWSA-N 0 0 184.239 0.422 10 0 ACAERN CCc1nnc(-c2nccnc2N)o1 306735668 345583150 /nfs/dbraw/zinc/58/31/50/345583150.db2.gz WKBFQUCGWBUAIQ-UHFFFAOYSA-N 0 0 191.194 0.671 10 0 ACAERN CC1(C)CN(C(N)=O)[C@@H]2COC[C@@H]21 306735523 345583191 /nfs/dbraw/zinc/58/31/91/345583191.db2.gz PKQSMSTZDFFVMF-NKWVEPMBSA-N 0 0 184.239 0.422 10 0 ACAERN COC1([C@@H]([NH3+])c2cnn(C)n2)CCC1 306735665 345583266 /nfs/dbraw/zinc/58/32/66/345583266.db2.gz WJQLUHUSGJJNAU-QMMMGPOBSA-N 0 0 196.254 0.384 10 0 ACAERN Cn1ncc(C(=O)C[C@H]2CCOC2)n1 306735969 345583285 /nfs/dbraw/zinc/58/32/85/345583285.db2.gz WZCRJLMZAHBFQI-SSDOTTSWSA-N 0 0 195.222 0.424 10 0 ACAERN CNC(=O)c1csc(C(=O)NC)c1 306735966 345583465 /nfs/dbraw/zinc/58/34/65/345583465.db2.gz WYWHXGUAAXKGMG-UHFFFAOYSA-N 0 0 198.247 0.467 10 0 ACAERN C[C@H]1CC[C@@H]1Nc1nnnn1C 306736417 345583666 /nfs/dbraw/zinc/58/36/66/345583666.db2.gz QFZAUHOSZVNIJN-WDSKDSINSA-N 0 0 167.216 0.421 10 0 ACAERN C[C@H](Nc1cn[nH]c(=O)c1)C(F)F 306736950 345583667 /nfs/dbraw/zinc/58/36/67/345583667.db2.gz QWYSCSTUXBDNDS-BYPYZUCNSA-N 0 0 189.165 0.835 10 0 ACAERN C[C@@H](Nc1cn[nH]c(=O)c1)C(F)F 306736951 345583676 /nfs/dbraw/zinc/58/36/76/345583676.db2.gz QWYSCSTUXBDNDS-SCSAIBSYSA-N 0 0 189.165 0.835 10 0 ACAERN C[C@@H]1CC[C@H]1Nc1nnnn1C 306736415 345583706 /nfs/dbraw/zinc/58/37/06/345583706.db2.gz QFZAUHOSZVNIJN-PHDIDXHHSA-N 0 0 167.216 0.421 10 0 ACAERN CC[C@@]1([C@@H]2CCOC2)CNC(=O)C1 306736535 345583712 /nfs/dbraw/zinc/58/37/12/345583712.db2.gz XNYUADGQMCAZLM-SCZZXKLOSA-N 0 0 183.251 0.939 10 0 ACAERN CC[C@]1([C@@H]2CCOC2)CNC(=O)C1 306736534 345583725 /nfs/dbraw/zinc/58/37/25/345583725.db2.gz XNYUADGQMCAZLM-PSASIEDQSA-N 0 0 183.251 0.939 10 0 ACAERN CC1(C)OCC[C@H]1N1CC(=O)CC1=O 306736922 345583770 /nfs/dbraw/zinc/58/37/70/345583770.db2.gz QUYIEQVLNDKEGR-MRVPVSSYSA-N 0 0 197.234 0.355 10 0 ACAERN C[C@@H]1CC[C@@H]1Nc1nnnn1C 306736416 345583783 /nfs/dbraw/zinc/58/37/83/345583783.db2.gz QFZAUHOSZVNIJN-RITPCOANSA-N 0 0 167.216 0.421 10 0 ACAERN C[C@H]1CC[C@H]1Nc1nnnn1C 306736414 345583817 /nfs/dbraw/zinc/58/38/17/345583817.db2.gz QFZAUHOSZVNIJN-NTSWFWBYSA-N 0 0 167.216 0.421 10 0 ACAERN CC1(C)OCC[C@@H]1N1CC(=O)CC1=O 306736923 345583825 /nfs/dbraw/zinc/58/38/25/345583825.db2.gz QUYIEQVLNDKEGR-QMMMGPOBSA-N 0 0 197.234 0.355 10 0 ACAERN CC[C@]1([C@H]2CCOC2)CNC(=O)C1 306736536 345583839 /nfs/dbraw/zinc/58/38/39/345583839.db2.gz XNYUADGQMCAZLM-WCBMZHEXSA-N 0 0 183.251 0.939 10 0 ACAERN CC[C@@]1([C@H]2CCOC2)CNC(=O)C1 306736537 345583912 /nfs/dbraw/zinc/58/39/12/345583912.db2.gz XNYUADGQMCAZLM-WPRPVWTQSA-N 0 0 183.251 0.939 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H](O)c2cn(C)nn2)O1 306737205 345584003 /nfs/dbraw/zinc/58/40/03/345584003.db2.gz YNVULOJNWHRSGN-VDAHYXPESA-N 0 0 197.238 0.416 10 0 ACAERN O=C(C1CC=CC1)N1C[C@H](O)CO1 306737202 345584006 /nfs/dbraw/zinc/58/40/06/345584006.db2.gz YNKJAYXVNINRJN-QMMMGPOBSA-N 0 0 183.207 0.087 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H](O)c2cn(C)nn2)O1 306737206 345584050 /nfs/dbraw/zinc/58/40/50/345584050.db2.gz YNVULOJNWHRSGN-YEPSODPASA-N 0 0 197.238 0.416 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H](O)c2cn(C)nn2)O1 306737203 345584064 /nfs/dbraw/zinc/58/40/64/345584064.db2.gz YNVULOJNWHRSGN-BWVDBABLSA-N 0 0 197.238 0.416 10 0 ACAERN CSC1(c2[nH]c(=O)[nH]c2N)CCC1 306737562 345584068 /nfs/dbraw/zinc/58/40/68/345584068.db2.gz ZDNNHZQAZYXPRL-YFKPBYRVSA-N 0 0 199.279 0.721 10 0 ACAERN C[C@@H]1CC[C@H]([C@H](O)c2cn(C)nn2)O1 306737204 345584173 /nfs/dbraw/zinc/58/41/73/345584173.db2.gz YNVULOJNWHRSGN-FTLITQJKSA-N 0 0 197.238 0.416 10 0 ACAERN CSC1(c2[nH]c(=O)[nH]c2N)CCC1 306737560 345584248 /nfs/dbraw/zinc/58/42/48/345584248.db2.gz ZDNNHZQAZYXPRL-RXMQYKEDSA-N 0 0 199.279 0.721 10 0 ACAERN O=C(C1CC=CC1)N1C[C@@H](O)CO1 306737200 345584314 /nfs/dbraw/zinc/58/43/14/345584314.db2.gz YNKJAYXVNINRJN-MRVPVSSYSA-N 0 0 183.207 0.087 10 0 ACAERN CCn1ncnc1[C@]1(O)CCO[C@H]1C 306737936 345584634 /nfs/dbraw/zinc/58/46/34/345584634.db2.gz ZVOWIHVRBDMCJX-CBAPKCEASA-N 0 0 197.238 0.294 10 0 ACAERN CCn1ncnc1[C@@]1(O)CCO[C@@H]1C 306737938 345584637 /nfs/dbraw/zinc/58/46/37/345584637.db2.gz ZVOWIHVRBDMCJX-VXNVDRBHSA-N 0 0 197.238 0.294 10 0 ACAERN CCn1ncnc1[C@@]1(O)CCO[C@H]1C 306737937 345584693 /nfs/dbraw/zinc/58/46/93/345584693.db2.gz ZVOWIHVRBDMCJX-IONNQARKSA-N 0 0 197.238 0.294 10 0 ACAERN CC(C)C1=NN(C[C@@H](C)O)C(=O)C1N 306737693 345584862 /nfs/dbraw/zinc/58/48/62/345584862.db2.gz ZJPJCTZYXBGGFW-ZCFIWIBFSA-N 0 0 199.254 0.675 10 0 ACAERN CCn1ncnc1[C@]1(O)CCO[C@@H]1C 306737935 345584871 /nfs/dbraw/zinc/58/48/71/345584871.db2.gz ZVOWIHVRBDMCJX-APPZFPTMSA-N 0 0 197.238 0.294 10 0 ACAERN CC(C)C1=NN(C[C@H](C)O)C(=O)C1N 306737692 345584901 /nfs/dbraw/zinc/58/49/01/345584901.db2.gz ZJPJCTZYXBGGFW-LURJTMIESA-N 0 0 199.254 0.675 10 0 ACAERN Cc1nc(N2CCCN2)cc(=O)[nH]1 306737993 345584941 /nfs/dbraw/zinc/58/49/41/345584941.db2.gz ABGQOFLKENFRAD-UHFFFAOYSA-N 0 0 180.211 0.205 10 0 ACAERN CC(=O)NC[C@H]1C[C@H]2CC[C@@H]1O2 306738555 345585028 /nfs/dbraw/zinc/58/50/28/345585028.db2.gz AHJGPJQQTUYMQV-HLTSFMKQSA-N 0 0 169.224 0.690 10 0 ACAERN Cc1ncc(-c2cnc[nH]c2=O)n1C 306738793 345585205 /nfs/dbraw/zinc/58/52/05/345585205.db2.gz AQNKWTZCUCBWDS-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN Cc1nnc([C@H](C)NC#N)[nH]1 306738601 345585227 /nfs/dbraw/zinc/58/52/27/345585227.db2.gz ALIAMHDISBHGFA-BYPYZUCNSA-N 0 0 151.173 0.245 10 0 ACAERN CC1(C)CC2(C1)NCCNC2=O 306738801 345585397 /nfs/dbraw/zinc/58/53/97/345585397.db2.gz IYQQJNZMVKDJJC-UHFFFAOYSA-N 0 0 168.240 0.265 10 0 ACAERN Cc1nnc([C@@H](C)NC#N)[nH]1 306738602 345585424 /nfs/dbraw/zinc/58/54/24/345585424.db2.gz ALIAMHDISBHGFA-SCSAIBSYSA-N 0 0 151.173 0.245 10 0 ACAERN CCC1(C)CN(c2nnc(N)o2)C1 306739087 345585606 /nfs/dbraw/zinc/58/56/06/345585606.db2.gz JHQYRRCKCCAWKG-UHFFFAOYSA-N 0 0 182.227 0.888 10 0 ACAERN Nc1ccc(Cl)nc1N1CC(O)C1 306739595 345585634 /nfs/dbraw/zinc/58/56/34/345585634.db2.gz AWXVVWJFYISGFS-UHFFFAOYSA-N 0 0 199.641 0.498 10 0 ACAERN Cn1ncnc1C(=O)C[C@H]1CCCO1 306739023 345585666 /nfs/dbraw/zinc/58/56/66/345585666.db2.gz BFURZABEMZRSAV-SSDOTTSWSA-N 0 0 195.222 0.567 10 0 ACAERN CCC[S@](=O)Nc1cn[nH]c1 306739304 345585672 /nfs/dbraw/zinc/58/56/72/345585672.db2.gz AUUWHOPJPFYZGH-NSHDSACASA-N 0 0 173.241 0.895 10 0 ACAERN O=C1CCN(Cc2cnsn2)CC1 306739235 345585680 /nfs/dbraw/zinc/58/56/80/345585680.db2.gz SCEXZBFXOMITIX-UHFFFAOYSA-N 0 0 197.263 0.703 10 0 ACAERN C[C@H]1CCN(CC(N)=S)C(=O)C1 306739146 345585765 /nfs/dbraw/zinc/58/57/65/345585765.db2.gz BHNFZTVHHAUNAR-LURJTMIESA-N 0 0 186.280 0.531 10 0 ACAERN Cn1ncnc1C(=O)C[C@@H]1CCCO1 306739038 345585793 /nfs/dbraw/zinc/58/57/93/345585793.db2.gz BFURZABEMZRSAV-ZETCQYMHSA-N 0 0 195.222 0.567 10 0 ACAERN C[C@@H]1CCN(CC(N)=S)C(=O)C1 306739158 345585819 /nfs/dbraw/zinc/58/58/19/345585819.db2.gz BHNFZTVHHAUNAR-ZCFIWIBFSA-N 0 0 186.280 0.531 10 0 ACAERN Cc1cnc(N)c(-c2ncnn2C)c1 306738991 345585844 /nfs/dbraw/zinc/58/58/44/345585844.db2.gz BCEKIAGVWHGQTA-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCC[S@@](=O)Nc1cn[nH]c1 306739303 345585851 /nfs/dbraw/zinc/58/58/51/345585851.db2.gz AUUWHOPJPFYZGH-LLVKDONJSA-N 0 0 173.241 0.895 10 0 ACAERN CNC(=S)NCc1ccnc(C)c1 306739766 345585869 /nfs/dbraw/zinc/58/58/69/345585869.db2.gz SJCSFAUXMZYPFR-UHFFFAOYSA-N 0 0 195.291 0.984 10 0 ACAERN C[C@H]1CN(c2ncc(N)s2)C[C@H]1O 306741989 345586064 /nfs/dbraw/zinc/58/60/64/345586064.db2.gz FHVXIKHRQPQTCQ-NTSWFWBYSA-N 0 0 199.279 0.542 10 0 ACAERN CNC(=O)N1COCC1(C)C 306741670 345586100 /nfs/dbraw/zinc/58/61/00/345586100.db2.gz DXANRIIDIKRPJK-UHFFFAOYSA-N 0 0 158.201 0.394 10 0 ACAERN C[C@@H]1CN(c2ncc(N)s2)C[C@H]1O 306741990 345586157 /nfs/dbraw/zinc/58/61/57/345586157.db2.gz FHVXIKHRQPQTCQ-PHDIDXHHSA-N 0 0 199.279 0.542 10 0 ACAERN C[C@@H]1CN(c2ncc(N)s2)C[C@@H]1O 306741992 345586282 /nfs/dbraw/zinc/58/62/82/345586282.db2.gz FHVXIKHRQPQTCQ-RITPCOANSA-N 0 0 199.279 0.542 10 0 ACAERN C[C@H]1CN(c2ncc(N)s2)C[C@@H]1O 306741993 345586438 /nfs/dbraw/zinc/58/64/38/345586438.db2.gz FHVXIKHRQPQTCQ-WDSKDSINSA-N 0 0 199.279 0.542 10 0 ACAERN N[C@@H](c1cscn1)c1nc[nH]n1 306743004 345586629 /nfs/dbraw/zinc/58/66/29/345586629.db2.gz GPYNYMPGKIOSIK-YFKPBYRVSA-N 0 0 181.224 0.309 10 0 ACAERN C[C@H](C(F)F)N1CCC(=O)C1=O 306743044 345586642 /nfs/dbraw/zinc/58/66/42/345586642.db2.gz GSIJSORNIWLRMP-SCSAIBSYSA-N 0 0 177.150 0.441 10 0 ACAERN Nc1ccsc1C(=O)N1CCOC1 306742787 345586737 /nfs/dbraw/zinc/58/67/37/345586737.db2.gz WFDVFMNJOMUGJP-UHFFFAOYSA-N 0 0 198.247 0.760 10 0 ACAERN CC[C@]1(COC)COCC[NH2+]1 306742477 345586821 /nfs/dbraw/zinc/58/68/21/345586821.db2.gz FZUFXBBWAVQQPY-QMMMGPOBSA-N 0 0 159.229 0.401 10 0 ACAERN Cc1ncc([C@@H](C)NN)n1C 306833576 345645780 /nfs/dbraw/zinc/64/57/80/345645780.db2.gz OFHGTBHJYJRONC-RXMQYKEDSA-N 0 0 154.217 0.253 10 0 ACAERN CC[C@@]1(COC)COCC[NH2+]1 306742476 345586853 /nfs/dbraw/zinc/58/68/53/345586853.db2.gz FZUFXBBWAVQQPY-MRVPVSSYSA-N 0 0 159.229 0.401 10 0 ACAERN CC[C@H](O)C(=O)c1cn(C)nc1C 306742920 345586923 /nfs/dbraw/zinc/58/69/23/345586923.db2.gz GOFVURNMANZOSR-QMMMGPOBSA-N 0 0 182.223 0.682 10 0 ACAERN CC[C@@H](O)C(=O)c1cn(C)nc1C 306742919 345586946 /nfs/dbraw/zinc/58/69/46/345586946.db2.gz GOFVURNMANZOSR-MRVPVSSYSA-N 0 0 182.223 0.682 10 0 ACAERN C[C@@H](C(F)F)N1CCC(=O)C1=O 306743043 345586999 /nfs/dbraw/zinc/58/69/99/345586999.db2.gz GSIJSORNIWLRMP-BYPYZUCNSA-N 0 0 177.150 0.441 10 0 ACAERN N[C@H](c1cscn1)c1nc[nH]n1 306743003 345587009 /nfs/dbraw/zinc/58/70/09/345587009.db2.gz GPYNYMPGKIOSIK-RXMQYKEDSA-N 0 0 181.224 0.309 10 0 ACAERN Cn1ccc([C@H]2NCCS2)n1 306743800 345587355 /nfs/dbraw/zinc/58/73/55/345587355.db2.gz HOPPCOBCIVHJMH-ZETCQYMHSA-N 0 0 169.253 0.755 10 0 ACAERN C[C@@H]1NCC(=O)N1C1CC(C)(C)C1 306743727 345587491 /nfs/dbraw/zinc/58/74/91/345587491.db2.gz HIBUCPFZUSNUBE-SSDOTTSWSA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@@H]1C[C@H]1CNC(N)=S 306743781 345587494 /nfs/dbraw/zinc/58/74/94/345587494.db2.gz HNAZRBXETITCGP-RITPCOANSA-N 0 0 158.270 0.866 10 0 ACAERN C[C@H]1NCC(=O)N1C1CC(C)(C)C1 306743728 345587573 /nfs/dbraw/zinc/58/75/73/345587573.db2.gz HIBUCPFZUSNUBE-ZETCQYMHSA-N 0 0 182.267 0.953 10 0 ACAERN Cn1ccc([C@@H]2NCCS2)n1 306743799 345587692 /nfs/dbraw/zinc/58/76/92/345587692.db2.gz HOPPCOBCIVHJMH-SSDOTTSWSA-N 0 0 169.253 0.755 10 0 ACAERN CCOC1(C)CN(C(N)=S)C1 306744593 345587943 /nfs/dbraw/zinc/58/79/43/345587943.db2.gz YFTGCIDOWYQXFM-UHFFFAOYSA-N 0 0 174.269 0.341 10 0 ACAERN CCC(C)(C)[C@H]1N=C(NC)NC1=O 306745543 345588516 /nfs/dbraw/zinc/58/85/16/345588516.db2.gz JPRHYSXFUBXRSM-LURJTMIESA-N 0 0 183.255 0.496 10 0 ACAERN CC[C@]1(C)C(=O)N[C@H]1[C@@H](C)OC 306745729 345588541 /nfs/dbraw/zinc/58/85/41/345588541.db2.gz AWQMWJQWPPPFFC-FJXKBIBVSA-N 0 0 171.240 0.936 10 0 ACAERN CC[C@]1(C)C(=O)N[C@@H]1[C@@H](C)OC 306745728 345588555 /nfs/dbraw/zinc/58/85/55/345588555.db2.gz AWQMWJQWPPPFFC-BHNWBGBOSA-N 0 0 171.240 0.936 10 0 ACAERN Cc1cnc(-c2nnc(N)o2)cn1 306745328 345588569 /nfs/dbraw/zinc/58/85/69/345588569.db2.gz CVTKCDVNSUQCIE-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CCC(C)(C)[C@@H]1N=C(NC)NC1=O 306745547 345588690 /nfs/dbraw/zinc/58/86/90/345588690.db2.gz JPRHYSXFUBXRSM-ZCFIWIBFSA-N 0 0 183.255 0.496 10 0 ACAERN NC(=S)NCC1CC(F)(F)C1 306745518 345588694 /nfs/dbraw/zinc/58/86/94/345588694.db2.gz IOASJLBVQSRAQO-UHFFFAOYSA-N 0 0 180.223 0.865 10 0 ACAERN COc1ncc([C@H](C)NN)s1 306746609 345589114 /nfs/dbraw/zinc/58/91/14/345589114.db2.gz BWXZSYORKXMPAZ-BYPYZUCNSA-N 0 0 173.241 0.676 10 0 ACAERN C[C@H](c1nc(=O)[nH][nH]1)n1cccc1 306746796 345589123 /nfs/dbraw/zinc/58/91/23/345589123.db2.gz KHNBPCVIFIAEEZ-ZCFIWIBFSA-N 0 0 178.195 0.509 10 0 ACAERN O=c1ccc(Cn2cccc2)n[nH]1 306747092 345589181 /nfs/dbraw/zinc/58/91/81/345589181.db2.gz IYFKTVBRYBUFBY-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN CCNC(=O)[C@H]1C[C@H](C)CC(=O)N1 306746234 345589212 /nfs/dbraw/zinc/58/92/12/345589212.db2.gz JTJZRMVSUXANJA-NKWVEPMBSA-N 0 0 184.239 0.037 10 0 ACAERN CCNC(=O)[C@@H]1C[C@@H](C)CC(=O)N1 306746236 345589216 /nfs/dbraw/zinc/58/92/16/345589216.db2.gz JTJZRMVSUXANJA-RQJHMYQMSA-N 0 0 184.239 0.037 10 0 ACAERN C[C@@H](c1nc(=O)[nH][nH]1)n1cccc1 306746795 345589257 /nfs/dbraw/zinc/58/92/57/345589257.db2.gz KHNBPCVIFIAEEZ-LURJTMIESA-N 0 0 178.195 0.509 10 0 ACAERN CC[C@@]1(C2CCC2)OC(N)=NC1=O 306746684 345589269 /nfs/dbraw/zinc/58/92/69/345589269.db2.gz FJDFVHAUWPMQMV-VIFPVBQESA-N 0 0 182.223 0.807 10 0 ACAERN CC[C@]1(C2CCC2)OC(N)=NC1=O 306746683 345589289 /nfs/dbraw/zinc/58/92/89/345589289.db2.gz FJDFVHAUWPMQMV-SECBINFHSA-N 0 0 182.223 0.807 10 0 ACAERN CCNC(=O)[C@H]1C[C@@H](C)CC(=O)N1 306746235 345589301 /nfs/dbraw/zinc/58/93/01/345589301.db2.gz JTJZRMVSUXANJA-RNFRBKRXSA-N 0 0 184.239 0.037 10 0 ACAERN C[C@@](N)(c1ccncn1)C(F)F 306747737 345589590 /nfs/dbraw/zinc/58/95/90/345589590.db2.gz JJRKKWKLZLVLTN-SSDOTTSWSA-N 0 0 173.166 0.916 10 0 ACAERN CNC(=O)/C=C/C1CCOCC1 306748128 345589526 /nfs/dbraw/zinc/58/95/26/345589526.db2.gz GMLRFLQZSHEEEL-NSCUHMNNSA-N 0 0 169.224 0.715 10 0 ACAERN C[C@](N)(c1ccncn1)C(F)F 306747738 345589684 /nfs/dbraw/zinc/58/96/84/345589684.db2.gz JJRKKWKLZLVLTN-ZETCQYMHSA-N 0 0 173.166 0.916 10 0 ACAERN Nc1nnc(NCCF)o1 306747904 345589783 /nfs/dbraw/zinc/58/97/83/345589783.db2.gz FEABSASOCCVZCE-UHFFFAOYSA-N 0 0 146.125 0.033 10 0 ACAERN CCC(=O)Nc1cnccc1CO 306747633 345589792 /nfs/dbraw/zinc/58/97/92/345589792.db2.gz DXQFPDQRRIGOKH-UHFFFAOYSA-N 0 0 180.207 0.922 10 0 ACAERN CC1(Cn2cnc(N)n2)CC1 306747734 345589833 /nfs/dbraw/zinc/58/98/33/345589833.db2.gz JJOACXLRAABYDH-UHFFFAOYSA-N 0 0 152.201 0.660 10 0 ACAERN CCCC1(NC(=S)NN)CC1 306748529 345590077 /nfs/dbraw/zinc/59/00/77/345590077.db2.gz LICVDPIHBGMLLU-UHFFFAOYSA-N 0 0 173.285 0.657 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)C12CCOCC2 306748728 345590105 /nfs/dbraw/zinc/59/01/05/345590105.db2.gz CTUFHOUFRNMQBW-SFYZADRCSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C(=O)N[C@H](C)C12CCOCC2 306748722 345590117 /nfs/dbraw/zinc/59/01/17/345590117.db2.gz CTUFHOUFRNMQBW-HTQZYQBOSA-N 0 0 183.251 0.938 10 0 ACAERN C1C[C@@H](c2nnc(C3CC3)[nH]2)[NH2+]1 306748491 345590150 /nfs/dbraw/zinc/59/01/50/345590150.db2.gz LEUNRRUSGPOMPP-LURJTMIESA-N 0 0 164.212 0.717 10 0 ACAERN C[C@H]1NC(=O)[C@H](C)C12CCOCC2 306748725 345590175 /nfs/dbraw/zinc/59/01/75/345590175.db2.gz CTUFHOUFRNMQBW-JGVFFNPUSA-N 0 0 183.251 0.938 10 0 ACAERN CC1(C)C(=O)N[C@@H]1c1cncnc1 306748787 345590218 /nfs/dbraw/zinc/59/02/18/345590218.db2.gz CWKNZCTVGTTWSL-SSDOTTSWSA-N 0 0 177.207 0.674 10 0 ACAERN C1C[C@H](c2nnc(C3CC3)[nH]2)[NH2+]1 306748492 345590220 /nfs/dbraw/zinc/59/02/20/345590220.db2.gz LEUNRRUSGPOMPP-ZCFIWIBFSA-N 0 0 164.212 0.717 10 0 ACAERN CC1(C)C(=O)N[C@H]1c1cncnc1 306748789 345590339 /nfs/dbraw/zinc/59/03/39/345590339.db2.gz CWKNZCTVGTTWSL-ZETCQYMHSA-N 0 0 177.207 0.674 10 0 ACAERN CC[S@@](=O)Nc1ncccc1O 306748831 345590353 /nfs/dbraw/zinc/59/03/53/345590353.db2.gz LKITWYFIXAUDFG-GFCCVEGCSA-N 0 0 186.236 0.883 10 0 ACAERN CN1CCOCC(F)(F)C1 306748692 345590427 /nfs/dbraw/zinc/59/04/27/345590427.db2.gz HGKCOJMCOUPCKK-UHFFFAOYSA-N 0 0 151.156 0.584 10 0 ACAERN CC[S@](=O)Nc1ncccc1O 306748832 345590474 /nfs/dbraw/zinc/59/04/74/345590474.db2.gz LKITWYFIXAUDFG-LBPRGKRZSA-N 0 0 186.236 0.883 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)C12CCOCC2 306748730 345590487 /nfs/dbraw/zinc/59/04/87/345590487.db2.gz CTUFHOUFRNMQBW-YUMQZZPRSA-N 0 0 183.251 0.938 10 0 ACAERN Cn1cc(NCc2cn[nH]c2)nn1 306749437 345590780 /nfs/dbraw/zinc/59/07/80/345590780.db2.gz GDTZMAACUOBMLP-UHFFFAOYSA-N 0 0 178.199 0.150 10 0 ACAERN Cc1cscc1-n1nnnc1N 306750245 345590866 /nfs/dbraw/zinc/59/08/66/345590866.db2.gz MJWJWVJQMCXYIK-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN O=C1NCCN1Cc1csnn1 306750152 345590917 /nfs/dbraw/zinc/59/09/17/345590917.db2.gz KMWOGMRZTRKSTK-UHFFFAOYSA-N 0 0 184.224 0.063 10 0 ACAERN O=S(=O)(Nc1ccncc1)C1CC1 306749370 345590926 /nfs/dbraw/zinc/59/09/26/345590926.db2.gz FXAHMJORYKNYGB-UHFFFAOYSA-N 0 0 198.247 0.986 10 0 ACAERN Cn1ncnc1-c1ccc(O)cn1 306752773 345592053 /nfs/dbraw/zinc/59/20/53/345592053.db2.gz IWEZLERUTCTHFB-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1cc(NC(=O)CC(N)=O)sn1 306752674 345592089 /nfs/dbraw/zinc/59/20/89/345592089.db2.gz IQROPEAVLBMDDN-UHFFFAOYSA-N 0 0 199.235 0.265 10 0 ACAERN C[S@](=O)Nc1cccc(C[NH3+])c1 306752245 345592102 /nfs/dbraw/zinc/59/21/02/345592102.db2.gz LOMIRRNDHPLQDG-LBPRGKRZSA-N 0 0 184.264 0.851 10 0 ACAERN C[S@@](=O)Nc1cccc(C[NH3+])c1 306752243 345592368 /nfs/dbraw/zinc/59/23/68/345592368.db2.gz LOMIRRNDHPLQDG-GFCCVEGCSA-N 0 0 184.264 0.851 10 0 ACAERN CNC(=O)c1ccc(C)[nH]c1=O 306751942 345592400 /nfs/dbraw/zinc/59/24/00/345592400.db2.gz ICUAHHUWSZCTGT-UHFFFAOYSA-N 0 0 166.180 0.455 10 0 ACAERN FCCNc1ccncn1 306753190 345592598 /nfs/dbraw/zinc/59/25/98/345592598.db2.gz LZVLMRHNGCNQCG-UHFFFAOYSA-N 0 0 141.149 0.858 10 0 ACAERN CC1(C)COC[C@]1(N)c1ncon1 306753909 345592686 /nfs/dbraw/zinc/59/26/86/345592686.db2.gz MVYRNRQONVVEOE-QMMMGPOBSA-N 0 0 183.211 0.280 10 0 ACAERN CCOC1CC2(CNC(=O)[C@H]2C)C1 306754596 345592725 /nfs/dbraw/zinc/59/27/25/345592725.db2.gz PTWNNMOXAQENFR-ZNFPMYQNSA-N 0 0 183.251 0.938 10 0 ACAERN NC(=O)N[C@H]1CC[C@H]1C(F)(F)F 306754699 345592763 /nfs/dbraw/zinc/59/27/63/345592763.db2.gz KKFLUUXOBZWGEI-DMTCNVIQSA-N 0 0 182.145 0.996 10 0 ACAERN NC(=O)Oc1ccc(N)c(F)c1 306754532 345592800 /nfs/dbraw/zinc/59/28/00/345592800.db2.gz NXRBEDOYLAZZST-UHFFFAOYSA-N 0 0 170.143 0.865 10 0 ACAERN NC(=O)N[C@H]1CC[C@@H]1C(F)(F)F 306754709 345592825 /nfs/dbraw/zinc/59/28/25/345592825.db2.gz KKFLUUXOBZWGEI-IMJSIDKUSA-N 0 0 182.145 0.996 10 0 ACAERN CC[S@](=O)N1CCC(=O)CC1 306754592 345592840 /nfs/dbraw/zinc/59/28/40/345592840.db2.gz PTQMMIQGRUKDHK-NSHDSACASA-N 0 0 175.253 0.335 10 0 ACAERN CCOC1CC2(CNC(=O)[C@@H]2C)C1 306754595 345592900 /nfs/dbraw/zinc/59/29/00/345592900.db2.gz PTWNNMOXAQENFR-JEUQWKINSA-N 0 0 183.251 0.938 10 0 ACAERN NC(=O)N[C@@H]1CC[C@@H]1C(F)(F)F 306754720 345592904 /nfs/dbraw/zinc/59/29/04/345592904.db2.gz KKFLUUXOBZWGEI-IUYQGCFVSA-N 0 0 182.145 0.996 10 0 ACAERN CC(C)O[N-]C(=O)[C@@H]1CCCC[NH2+]1 306754099 345592925 /nfs/dbraw/zinc/59/29/25/345592925.db2.gz PNFIPKPJJVDBBW-QMMMGPOBSA-N 0 0 186.255 0.585 10 0 ACAERN C[C@H](N[S@](C)=O)c1ncc[nH]1 306854914 345659494 /nfs/dbraw/zinc/65/94/94/345659494.db2.gz VFVOJDBUBYZFJO-DYEAUMGKSA-N 0 0 173.241 0.354 10 0 ACAERN CC(C)C1(Nc2nnnn2C)CC1 306754060 345593036 /nfs/dbraw/zinc/59/30/36/345593036.db2.gz PHRFIPBSOHYINT-UHFFFAOYSA-N 0 0 181.243 0.811 10 0 ACAERN CC[S@@](=O)N1CCC(=O)CC1 306754591 345593084 /nfs/dbraw/zinc/59/30/84/345593084.db2.gz PTQMMIQGRUKDHK-LLVKDONJSA-N 0 0 175.253 0.335 10 0 ACAERN NC(=O)N[C@@H]1CC[C@H]1C(F)(F)F 306754728 345593087 /nfs/dbraw/zinc/59/30/87/345593087.db2.gz KKFLUUXOBZWGEI-QWWZWVQMSA-N 0 0 182.145 0.996 10 0 ACAERN CC1(C)COC[C@@]1(N)c1ncon1 306753908 345593110 /nfs/dbraw/zinc/59/31/10/345593110.db2.gz MVYRNRQONVVEOE-MRVPVSSYSA-N 0 0 183.211 0.280 10 0 ACAERN Cn1cnnc1-c1ccoc1C=O 306754771 345593113 /nfs/dbraw/zinc/59/31/13/345593113.db2.gz NAHHLKABGUSJGA-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN CC(F)(F)C(=O)NC1CC(O)C1 306755203 345593293 /nfs/dbraw/zinc/59/32/93/345593293.db2.gz KWMSUXCFEFUWJD-UHFFFAOYSA-N 0 0 179.166 0.281 10 0 ACAERN Cn1cnnc1[C@@H](N)C(F)F 306756406 345593373 /nfs/dbraw/zinc/59/33/73/345593373.db2.gz RGLKHQKZFVTGEP-VKHMYHEASA-N 0 0 162.143 0.080 10 0 ACAERN CN(C#N)C(=O)[C@@H]1CCCO1 306756877 345593466 /nfs/dbraw/zinc/59/34/66/345593466.db2.gz MTQMJUXMCVMTLJ-LURJTMIESA-N 0 0 154.169 0.105 10 0 ACAERN O=C(N[C@H]1CCSC1)[C@H]1CCO1 306756154 345593535 /nfs/dbraw/zinc/59/35/35/345593535.db2.gz LTBGSYTZXBXYQG-NKWVEPMBSA-N 0 0 187.264 0.397 10 0 ACAERN CN(C#N)C(=O)[C@H]1CCCO1 306756878 345593556 /nfs/dbraw/zinc/59/35/56/345593556.db2.gz MTQMJUXMCVMTLJ-ZCFIWIBFSA-N 0 0 154.169 0.105 10 0 ACAERN O=C(N[C@H]1CCSC1)[C@@H]1CCO1 306756151 345593599 /nfs/dbraw/zinc/59/35/99/345593599.db2.gz LTBGSYTZXBXYQG-BQBZGAKWSA-N 0 0 187.264 0.397 10 0 ACAERN O=C(N[C@@H]1CCSC1)[C@@H]1CCO1 306756160 345593689 /nfs/dbraw/zinc/59/36/89/345593689.db2.gz LTBGSYTZXBXYQG-RQJHMYQMSA-N 0 0 187.264 0.397 10 0 ACAERN Cn1cnnc1[C@H](N)C(F)F 306756405 345593705 /nfs/dbraw/zinc/59/37/05/345593705.db2.gz RGLKHQKZFVTGEP-GSVOUGTGSA-N 0 0 162.143 0.080 10 0 ACAERN O=C(N[C@@H]1CCSC1)[C@H]1CCO1 306756157 345593721 /nfs/dbraw/zinc/59/37/21/345593721.db2.gz LTBGSYTZXBXYQG-RNFRBKRXSA-N 0 0 187.264 0.397 10 0 ACAERN C[C@]1([NH2+]C2CSC2)CCOC1 306757229 345593934 /nfs/dbraw/zinc/59/39/34/345593934.db2.gz NAVRRJNJAVDZFK-QMMMGPOBSA-N 0 0 173.281 0.870 10 0 ACAERN C[C@@]1([NH2+]C2CSC2)CCOC1 306757228 345593964 /nfs/dbraw/zinc/59/39/64/345593964.db2.gz NAVRRJNJAVDZFK-MRVPVSSYSA-N 0 0 173.281 0.870 10 0 ACAERN O[C@@H](c1ccsn1)c1nc[nH]n1 306757239 345593971 /nfs/dbraw/zinc/59/39/71/345593971.db2.gz SEAZPADBVKADTL-YFKPBYRVSA-N 0 0 182.208 0.343 10 0 ACAERN COC(C)(C)[C@@H]1COC(=O)N1 306757109 345593979 /nfs/dbraw/zinc/59/39/79/345593979.db2.gz REUXCPAPKCFKNL-YFKPBYRVSA-N 0 0 159.185 0.520 10 0 ACAERN O[C@H](c1ccsn1)c1nc[nH]n1 306757238 345594024 /nfs/dbraw/zinc/59/40/24/345594024.db2.gz SEAZPADBVKADTL-RXMQYKEDSA-N 0 0 182.208 0.343 10 0 ACAERN Cc1ocnc1CNC(N)=S 306757340 345594035 /nfs/dbraw/zinc/59/40/35/345594035.db2.gz SMCQQZFVFRTAIE-UHFFFAOYSA-N 0 0 171.225 0.316 10 0 ACAERN CC[C@H](O)C(=O)Nc1cccnc1 306757397 345594037 /nfs/dbraw/zinc/59/40/37/345594037.db2.gz NJOGQBXJZUUVLF-QMMMGPOBSA-N 0 0 180.207 0.791 10 0 ACAERN COC(C)(C)[C@H]1COC(=O)N1 306757108 345594074 /nfs/dbraw/zinc/59/40/74/345594074.db2.gz REUXCPAPKCFKNL-RXMQYKEDSA-N 0 0 159.185 0.520 10 0 ACAERN [NH3+]Cc1cc2c[nH+]ccc2[nH]1 306757374 345594084 /nfs/dbraw/zinc/59/40/84/345594084.db2.gz NFUYHCRTNLUGRJ-UHFFFAOYSA-N 0 0 147.181 0.973 10 0 ACAERN CC[C@@H](O)C(=O)Nc1cccnc1 306757396 345594127 /nfs/dbraw/zinc/59/41/27/345594127.db2.gz NJOGQBXJZUUVLF-MRVPVSSYSA-N 0 0 180.207 0.791 10 0 ACAERN CC(=O)[C@@H]1C[C@H]1c1cnnn1C 306758192 345594628 /nfs/dbraw/zinc/59/46/28/345594628.db2.gz TXSWHUGHAGQCDH-NKWVEPMBSA-N 0 0 165.196 0.508 10 0 ACAERN CC(=O)[C@H]1C[C@@H]1c1cnnn1C 306758195 345594670 /nfs/dbraw/zinc/59/46/70/345594670.db2.gz TXSWHUGHAGQCDH-RQJHMYQMSA-N 0 0 165.196 0.508 10 0 ACAERN CC(=O)[C@@H]1C[C@@H]1c1cnnn1C 306758191 345594717 /nfs/dbraw/zinc/59/47/17/345594717.db2.gz TXSWHUGHAGQCDH-BQBZGAKWSA-N 0 0 165.196 0.508 10 0 ACAERN CC(=O)[C@H]1C[C@H]1c1cnnn1C 306758194 345594803 /nfs/dbraw/zinc/59/48/03/345594803.db2.gz TXSWHUGHAGQCDH-RNFRBKRXSA-N 0 0 165.196 0.508 10 0 ACAERN c1nnc(NC[C@@H]2CCCO2)o1 306758978 345595233 /nfs/dbraw/zinc/59/52/33/345595233.db2.gz OYPGWBGXVKEXOQ-LURJTMIESA-N 0 0 169.184 0.661 10 0 ACAERN c1nnc(NC[C@H]2CCCO2)o1 306758979 345595507 /nfs/dbraw/zinc/59/55/07/345595507.db2.gz OYPGWBGXVKEXOQ-ZCFIWIBFSA-N 0 0 169.184 0.661 10 0 ACAERN CC(C)NC(=O)[C@@H]1CC[C@H](O)C1 306759835 345595892 /nfs/dbraw/zinc/59/58/92/345595892.db2.gz PXSXXENYDGHZMW-SFYZADRCSA-N 0 0 171.240 0.672 10 0 ACAERN N[C@H](c1cncnc1)c1nccs1 306759435 345595900 /nfs/dbraw/zinc/59/59/00/345595900.db2.gz VHNYQXBIRGBILX-SSDOTTSWSA-N 0 0 192.247 0.981 10 0 ACAERN N[C@@H](c1cncnc1)c1nccs1 306759436 345595935 /nfs/dbraw/zinc/59/59/35/345595935.db2.gz VHNYQXBIRGBILX-ZETCQYMHSA-N 0 0 192.247 0.981 10 0 ACAERN CC(C)NC(=O)[C@H]1CC[C@@H](O)C1 306759834 345595941 /nfs/dbraw/zinc/59/59/41/345595941.db2.gz PXSXXENYDGHZMW-JGVFFNPUSA-N 0 0 171.240 0.672 10 0 ACAERN C[C@@H](O)CNC(=O)Nc1cocn1 306759856 345595988 /nfs/dbraw/zinc/59/59/88/345595988.db2.gz QABFDZXLUFBFEV-RXMQYKEDSA-N 0 0 185.183 0.177 10 0 ACAERN CC[S@@](=O)Nc1cn[nH]c1 306759444 345596041 /nfs/dbraw/zinc/59/60/41/345596041.db2.gz VHWXJIZIRYWXHQ-SNVBAGLBSA-N 0 0 159.214 0.505 10 0 ACAERN CC[S@](=O)Nc1cn[nH]c1 306759443 345596122 /nfs/dbraw/zinc/59/61/22/345596122.db2.gz VHWXJIZIRYWXHQ-JTQLQIEISA-N 0 0 159.214 0.505 10 0 ACAERN CC(C)NC(=O)[C@H]1CC[C@H](O)C1 306759836 345596230 /nfs/dbraw/zinc/59/62/30/345596230.db2.gz PXSXXENYDGHZMW-YUMQZZPRSA-N 0 0 171.240 0.672 10 0 ACAERN Cc1[nH]nc(N[S@](C)=O)c1C 306759719 345596262 /nfs/dbraw/zinc/59/62/62/345596262.db2.gz VOLXULUFOBDFNF-NSHDSACASA-N 0 0 173.241 0.732 10 0 ACAERN Cc1[nH]nc(N[S@@](C)=O)c1C 306759718 345596285 /nfs/dbraw/zinc/59/62/85/345596285.db2.gz VOLXULUFOBDFNF-LLVKDONJSA-N 0 0 173.241 0.732 10 0 ACAERN CCC1(C)CN(CC(N)=O)C1 306759408 345596291 /nfs/dbraw/zinc/59/62/91/345596291.db2.gz VEQPWOIIRXIDTK-UHFFFAOYSA-N 0 0 156.229 0.204 10 0 ACAERN O=C1OC[C@@H](Sc2ncc[nH]2)O1 306760739 345596539 /nfs/dbraw/zinc/59/65/39/345596539.db2.gz RHODSYOGSNWTEQ-SCSAIBSYSA-N 0 0 186.192 0.995 10 0 ACAERN CC1(C)CC(N2C(=O)CNC2=O)C1 306760079 345596632 /nfs/dbraw/zinc/59/66/32/345596632.db2.gz WAFRAGPULGOMDL-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN O=C1OC[C@H](Sc2ncc[nH]2)O1 306760738 345596690 /nfs/dbraw/zinc/59/66/90/345596690.db2.gz RHODSYOGSNWTEQ-BYPYZUCNSA-N 0 0 186.192 0.995 10 0 ACAERN CNC(=O)C1=COCCC1 306761314 345597384 /nfs/dbraw/zinc/59/73/84/345597384.db2.gz RTMIUYXMYDCLCN-UHFFFAOYSA-N 0 0 141.170 0.427 10 0 ACAERN C[C@@H](N1CCNC1=O)C(C)(C)O 306761321 345597128 /nfs/dbraw/zinc/59/71/28/345597128.db2.gz WWHUJRJFGDMHKH-ZCFIWIBFSA-N 0 0 172.228 0.171 10 0 ACAERN CNC(=O)C(C)(C)c1cnn(C)c1 306761196 345597137 /nfs/dbraw/zinc/59/71/37/345597137.db2.gz YXISEZFBIXSDJV-UHFFFAOYSA-N 0 0 181.239 0.444 10 0 ACAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@H]2CCC[C@H]21 306761783 345597160 /nfs/dbraw/zinc/59/71/60/345597160.db2.gz CWLQSOJEUYURNA-IWSPIJDZSA-N 0 0 199.250 0.306 10 0 ACAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@@H]2CCC[C@H]21 306761781 345597171 /nfs/dbraw/zinc/59/71/71/345597171.db2.gz CWLQSOJEUYURNA-DJLDLDEBSA-N 0 0 199.250 0.306 10 0 ACAERN CC1(C)CC[C@H]1NC(=O)CC(N)=O 306761289 345597184 /nfs/dbraw/zinc/59/71/84/345597184.db2.gz RPRGCLGNCBVNOM-ZCFIWIBFSA-N 0 0 184.239 0.167 10 0 ACAERN Cc1ccoc1[C@@H]1NC(=O)CN1C 306761297 345597191 /nfs/dbraw/zinc/59/71/91/345597191.db2.gz RQUDFBVTAORIHA-SECBINFHSA-N 0 0 180.207 0.648 10 0 ACAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@H]2CCC[C@@H]21 306761782 345597325 /nfs/dbraw/zinc/59/73/25/345597325.db2.gz CWLQSOJEUYURNA-HRDYMLBCSA-N 0 0 199.250 0.306 10 0 ACAERN C[C@H](N1CCNC1=O)C(C)(C)O 306761058 345597340 /nfs/dbraw/zinc/59/73/40/345597340.db2.gz WWHUJRJFGDMHKH-LURJTMIESA-N 0 0 172.228 0.171 10 0 ACAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@@H]2CCC[C@@H]21 306761784 345597375 /nfs/dbraw/zinc/59/73/75/345597375.db2.gz CWLQSOJEUYURNA-XHNCKOQMSA-N 0 0 199.250 0.306 10 0 ACAERN CNc1nc(-c2nc(N)no2)cs1 306761766 345597404 /nfs/dbraw/zinc/59/74/04/345597404.db2.gz CSYPQRYAYMABBB-UHFFFAOYSA-N 0 0 197.223 0.817 10 0 ACAERN CC1(C)CC[C@@H]1NC(=O)CC(N)=O 306761288 345597431 /nfs/dbraw/zinc/59/74/31/345597431.db2.gz RPRGCLGNCBVNOM-LURJTMIESA-N 0 0 184.239 0.167 10 0 ACAERN CC1CC(O)(Cc2cnn(C)n2)C1 306761786 345597446 /nfs/dbraw/zinc/59/74/46/345597446.db2.gz CWNQGSXWOAPDJJ-UHFFFAOYSA-N 0 0 181.239 0.519 10 0 ACAERN Cc1c[nH]c(N2CCCOCC2)n1 306761011 345597449 /nfs/dbraw/zinc/59/74/49/345597449.db2.gz WRNCLADKKHNSDU-UHFFFAOYSA-N 0 0 181.239 0.945 10 0 ACAERN Cc1nnc(N[C@@H](C)[C@@H](C)O)o1 306762428 345597821 /nfs/dbraw/zinc/59/78/21/345597821.db2.gz SWYKRSSMFBQXHW-CRCLSJGQSA-N 0 0 171.200 0.559 10 0 ACAERN Cc1n[nH]cc1C(=O)N1CCOC1 306762227 345597837 /nfs/dbraw/zinc/59/78/37/345597837.db2.gz DMFPJTQRHSFYRY-UHFFFAOYSA-N 0 0 181.195 0.148 10 0 ACAERN Cn1cc(-c2cnc(N)s2)nn1 306762178 345597913 /nfs/dbraw/zinc/59/79/13/345597913.db2.gz SWEVCKWMDSNKQP-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cc1nnc(N[C@@H](C)[C@H](C)O)o1 306762458 345597927 /nfs/dbraw/zinc/59/79/27/345597927.db2.gz SWYKRSSMFBQXHW-WHFBIAKZSA-N 0 0 171.200 0.559 10 0 ACAERN Cc1nnc(N[C@H](C)[C@H](C)O)o1 306762448 345597943 /nfs/dbraw/zinc/59/79/43/345597943.db2.gz SWYKRSSMFBQXHW-UHNVWZDZSA-N 0 0 171.200 0.559 10 0 ACAERN Cc1nnc(N[C@H](C)[C@@H](C)O)o1 306762438 345597968 /nfs/dbraw/zinc/59/79/68/345597968.db2.gz SWYKRSSMFBQXHW-RFZPGFLSSA-N 0 0 171.200 0.559 10 0 ACAERN Cc1nsc(NCC2CN(C)C2)n1 306762590 345598461 /nfs/dbraw/zinc/59/84/61/345598461.db2.gz SZUZSLRZQYEAMB-UHFFFAOYSA-N 0 0 198.295 0.820 10 0 ACAERN c1ncc(CNc2cnsn2)cn1 306762644 345598466 /nfs/dbraw/zinc/59/84/66/345598466.db2.gz UCILMIBALYTYQJ-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CO[C@H](C)C1N=NC(=N)C[C@H]1C 306763134 345598476 /nfs/dbraw/zinc/59/84/76/345598476.db2.gz FVCIADGHKFZJGV-PHDIDXHHSA-N 0 0 169.228 0.774 10 0 ACAERN CO[C@H](C)C1N=NC(=N)C[C@@H]1C 306763133 345598507 /nfs/dbraw/zinc/59/85/07/345598507.db2.gz FVCIADGHKFZJGV-NTSWFWBYSA-N 0 0 169.228 0.774 10 0 ACAERN CO[C@@H](C)C1N=NC(=N)C[C@@H]1C 306763136 345598512 /nfs/dbraw/zinc/59/85/12/345598512.db2.gz FVCIADGHKFZJGV-WDSKDSINSA-N 0 0 169.228 0.774 10 0 ACAERN CC1(C)CC[C@@H](CN2CCNC2=O)O1 306763044 345598519 /nfs/dbraw/zinc/59/85/19/345598519.db2.gz FLEUYDMCRGAZHO-QMMMGPOBSA-N 0 0 198.266 0.969 10 0 ACAERN CO[C@@H](C)C1N=NC(=N)C[C@H]1C 306763135 345598546 /nfs/dbraw/zinc/59/85/46/345598546.db2.gz FVCIADGHKFZJGV-RITPCOANSA-N 0 0 169.228 0.774 10 0 ACAERN CC1(C)CC[C@H](CN2CCNC2=O)O1 306763043 345598567 /nfs/dbraw/zinc/59/85/67/345598567.db2.gz FLEUYDMCRGAZHO-MRVPVSSYSA-N 0 0 198.266 0.969 10 0 ACAERN C[C@@H](O)C(=O)O[C@H]1CCC[C@@H]1F 306762674 345598614 /nfs/dbraw/zinc/59/86/14/345598614.db2.gz DVCDFIIQUGAVLZ-VQVTYTSYSA-N 0 0 176.187 0.801 10 0 ACAERN O=c1ccccn1CO[C@@H]1CCOC1 306763056 345598681 /nfs/dbraw/zinc/59/86/81/345598681.db2.gz FMMZLAAJXIRSBM-SECBINFHSA-N 0 0 195.218 0.611 10 0 ACAERN Cc1nsc(N)c1C(=O)NC1CC1 306762730 345598726 /nfs/dbraw/zinc/59/87/26/345598726.db2.gz FDKFNTPEOIKLNB-UHFFFAOYSA-N 0 0 197.263 0.926 10 0 ACAERN CC[C@@H](O)C(=O)N1C[C@@H](C)[C@@H](C)C1 306763390 345599126 /nfs/dbraw/zinc/59/91/26/345599126.db2.gz GEGNYHYOJLPFTE-HRDYMLBCSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@H](O)C(=O)N1C[C@@H](C)[C@@H](C)C1 306763391 345599217 /nfs/dbraw/zinc/59/92/17/345599217.db2.gz GEGNYHYOJLPFTE-YIZRAAEISA-N 0 0 185.267 0.872 10 0 ACAERN C[C@@H]1N[C@@](C)(c2ccc[nH]2)NC1=O 306763207 345599205 /nfs/dbraw/zinc/59/92/05/345599205.db2.gz UMKSWBRLYVEDGP-IMTBSYHQSA-N 0 0 179.223 0.295 10 0 ACAERN Cc1c(Cl)ncnc1N1CC(O)C1 306763856 345599301 /nfs/dbraw/zinc/59/93/01/345599301.db2.gz JIWZUAUVSRWMDD-UHFFFAOYSA-N 0 0 199.641 0.619 10 0 ACAERN CC[C@H](O)C(=O)N1C[C@@H](C)[C@H](C)C1 306763389 345599353 /nfs/dbraw/zinc/59/93/53/345599353.db2.gz GEGNYHYOJLPFTE-HLTSFMKQSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@@H]1N[C@](C)(c2ccc[nH]2)NC1=O 306763213 345599390 /nfs/dbraw/zinc/59/93/90/345599390.db2.gz UMKSWBRLYVEDGP-RCOVLWMOSA-N 0 0 179.223 0.295 10 0 ACAERN Cn1nncc1-c1nc(C=O)cs1 306763629 345599397 /nfs/dbraw/zinc/59/93/97/345599397.db2.gz YMALDJIWFQCAMH-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN CC[C@H](O)C(=O)N1C[C@H](C)[C@@H](C)C1 306763388 345599401 /nfs/dbraw/zinc/59/94/01/345599401.db2.gz GEGNYHYOJLPFTE-CIUDSAMLSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@H]1N[C@](C)(c2ccc[nH]2)NC1=O 306763210 345599443 /nfs/dbraw/zinc/59/94/43/345599443.db2.gz UMKSWBRLYVEDGP-MUWHJKNJSA-N 0 0 179.223 0.295 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CC[C@@H](O)C1 306763423 345599474 /nfs/dbraw/zinc/59/94/74/345599474.db2.gz GIYLQTPVBVUVSU-MAUMQABQSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@H]1N[C@@](C)(c2ccc[nH]2)NC1=O 306763204 345599486 /nfs/dbraw/zinc/59/94/86/345599486.db2.gz UMKSWBRLYVEDGP-HZGVNTEJSA-N 0 0 179.223 0.295 10 0 ACAERN Cc1ccc(N[C@H](C)[C@H](C)O)nn1 306764784 345599722 /nfs/dbraw/zinc/59/97/22/345599722.db2.gz ZJLNXLDEIODNGN-SFYZADRCSA-N 0 0 181.239 0.966 10 0 ACAERN C[C@@H](N(C)C(N)=O)C(C)(C)O 306764858 345599762 /nfs/dbraw/zinc/59/97/62/345599762.db2.gz KTXAUOOGLDWXEY-RXMQYKEDSA-N 0 0 160.217 0.156 10 0 ACAERN Cc1ccc(N[C@@H](C)[C@@H](C)O)nn1 306764782 345599770 /nfs/dbraw/zinc/59/97/70/345599770.db2.gz ZJLNXLDEIODNGN-JGVFFNPUSA-N 0 0 181.239 0.966 10 0 ACAERN O=CN[C@H](CO)C1CCCC1 306763967 345599794 /nfs/dbraw/zinc/59/97/94/345599794.db2.gz GUAAOAUBGURSQE-MRVPVSSYSA-N 0 0 157.213 0.284 10 0 ACAERN C[C@H]1C[C@H]1C(=O)Nc1cn[nH]n1 306764244 345599853 /nfs/dbraw/zinc/59/98/53/345599853.db2.gz VFWVOIDAUDXBOL-CRCLSJGQSA-N 0 0 166.184 0.399 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Nc1cn[nH]n1 306764246 345599868 /nfs/dbraw/zinc/59/98/68/345599868.db2.gz VFWVOIDAUDXBOL-UHNVWZDZSA-N 0 0 166.184 0.399 10 0 ACAERN Cc1ccc(N[C@H](C)[C@@H](C)O)nn1 306764781 345599891 /nfs/dbraw/zinc/59/98/91/345599891.db2.gz ZJLNXLDEIODNGN-HTQZYQBOSA-N 0 0 181.239 0.966 10 0 ACAERN O=C(N1CCCC1)N1CCCOC1 306763908 345599933 /nfs/dbraw/zinc/59/99/33/345599933.db2.gz GQXWAHWKHJWJTC-UHFFFAOYSA-N 0 0 184.239 0.882 10 0 ACAERN Cc1ccc(N[C@@H](C)[C@H](C)O)nn1 306764785 345599943 /nfs/dbraw/zinc/59/99/43/345599943.db2.gz ZJLNXLDEIODNGN-YUMQZZPRSA-N 0 0 181.239 0.966 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)Nc1cn[nH]n1 306764245 345599960 /nfs/dbraw/zinc/59/99/60/345599960.db2.gz VFWVOIDAUDXBOL-RFZPGFLSSA-N 0 0 166.184 0.399 10 0 ACAERN C[C@H](N(C)C(N)=O)C(C)(C)O 306764859 345599980 /nfs/dbraw/zinc/59/99/80/345599980.db2.gz KTXAUOOGLDWXEY-YFKPBYRVSA-N 0 0 160.217 0.156 10 0 ACAERN O=CN[C@@H](CO)C1CCCC1 306763970 345599993 /nfs/dbraw/zinc/59/99/93/345599993.db2.gz GUAAOAUBGURSQE-QMMMGPOBSA-N 0 0 157.213 0.284 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Nc1cn[nH]n1 306764247 345600009 /nfs/dbraw/zinc/60/00/09/345600009.db2.gz VFWVOIDAUDXBOL-WHFBIAKZSA-N 0 0 166.184 0.399 10 0 ACAERN CCN(C(N)=O)[C@H]1CCOC1 306765400 345600369 /nfs/dbraw/zinc/60/03/69/345600369.db2.gz CGLMQDXMJXAZHH-LURJTMIESA-N 0 0 158.201 0.176 10 0 ACAERN C[C@H](n1nnnc1C[NH3+])C(C)(F)F 306765139 345600391 /nfs/dbraw/zinc/60/03/91/345600391.db2.gz HWJHDDRIKIFGGT-BYPYZUCNSA-N 0 0 191.185 0.348 10 0 ACAERN CCN(C(N)=O)[C@@H]1CCOC1 306765402 345600462 /nfs/dbraw/zinc/60/04/62/345600462.db2.gz CGLMQDXMJXAZHH-ZCFIWIBFSA-N 0 0 158.201 0.176 10 0 ACAERN C[C@@H](n1nnnc1C[NH3+])C(C)(F)F 306765140 345600493 /nfs/dbraw/zinc/60/04/93/345600493.db2.gz HWJHDDRIKIFGGT-SCSAIBSYSA-N 0 0 191.185 0.348 10 0 ACAERN C/C=C(/C)C(=O)N[C@H]1C[C@@H]1[NH3+] 306765413 345600575 /nfs/dbraw/zinc/60/05/75/345600575.db2.gz AAAXKEHILPBRLC-WLCWXYBBSA-N 0 0 154.213 0.168 10 0 ACAERN CC[C@]1(C)C(=O)N[C@H]1[C@H](C)OC 306765405 345600588 /nfs/dbraw/zinc/60/05/88/345600588.db2.gz AWQMWJQWPPPFFC-ZKWXMUAHSA-N 0 0 171.240 0.936 10 0 ACAERN C/C=C(/C)C(=O)N[C@@H]1C[C@H]1[NH3+] 306765409 345600649 /nfs/dbraw/zinc/60/06/49/345600649.db2.gz AAAXKEHILPBRLC-ODUFKJAESA-N 0 0 154.213 0.168 10 0 ACAERN CC[C@]1(C)C(=O)N[C@@H]1[C@H](C)OC 306765399 345600664 /nfs/dbraw/zinc/60/06/64/345600664.db2.gz AWQMWJQWPPPFFC-OOZYFLPDSA-N 0 0 171.240 0.936 10 0 ACAERN C/C=C(/C)C(=O)N[C@H]1C[C@H]1[NH3+] 306765406 345600672 /nfs/dbraw/zinc/60/06/72/345600672.db2.gz AAAXKEHILPBRLC-MIAOOFFESA-N 0 0 154.213 0.168 10 0 ACAERN CC[C@H]1CCC[C@H]1NC(=S)NN 306766129 345600987 /nfs/dbraw/zinc/60/09/87/345600987.db2.gz NWUGSAHCALOESE-NKWVEPMBSA-N 0 0 187.312 0.903 10 0 ACAERN CC[C@H]1CCC[C@@H]1NC(=S)NN 306766128 345600998 /nfs/dbraw/zinc/60/09/98/345600998.db2.gz NWUGSAHCALOESE-BQBZGAKWSA-N 0 0 187.312 0.903 10 0 ACAERN CC[C@@H]1CCC[C@@H]1NC(=S)NN 306766131 345601385 /nfs/dbraw/zinc/60/13/85/345601385.db2.gz NWUGSAHCALOESE-RQJHMYQMSA-N 0 0 187.312 0.903 10 0 ACAERN C[C@H]1[C@H](C)CCN1C(=O)C1COC1 306766943 345601613 /nfs/dbraw/zinc/60/16/13/345601613.db2.gz XNSARBRMUGCOFF-SFYZADRCSA-N 0 0 183.251 0.890 10 0 ACAERN CCC(=O)N[C@H]1CC[S@@](=O)C1 306767187 345601632 /nfs/dbraw/zinc/60/16/32/345601632.db2.gz XSMVWLMIRHFTFN-UPONEAKYSA-N 0 0 175.253 0.034 10 0 ACAERN C[C@@H]1CC[C@@H]([NH2+][C@@H]2CO[N-]C2=O)C1 306767486 345601675 /nfs/dbraw/zinc/60/16/75/345601675.db2.gz PABFTOHMTIPDAH-BWZBUEFSSA-N 0 0 184.239 0.195 10 0 ACAERN c1c[nH]c(N2C[C@H]3C[C@H]3C2)n1 306766828 345601778 /nfs/dbraw/zinc/60/17/78/345601778.db2.gz OLDBVBNDBWUHMF-KNVOCYPGSA-N 0 0 149.197 0.866 10 0 ACAERN C[C@@H]1CCN(C(=O)C2COC2)[C@@H]1C 306766941 345601785 /nfs/dbraw/zinc/60/17/85/345601785.db2.gz XNSARBRMUGCOFF-HTQZYQBOSA-N 0 0 183.251 0.890 10 0 ACAERN C[C@@H]1CC[C@H]([NH2+][C@@H]2CO[N-]C2=O)C1 306767488 345601813 /nfs/dbraw/zinc/60/18/13/345601813.db2.gz 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/nfs/dbraw/zinc/60/60/95/345606095.db2.gz KQOZDUDLOWSRDO-UHFFFAOYSA-N 0 0 194.263 0.685 10 0 ACAERN CC[C@@H]1C[C@H]1c1n[nH]c(=O)o1 306774181 345606115 /nfs/dbraw/zinc/60/61/15/345606115.db2.gz VIMPZBGYFOBZQA-RFZPGFLSSA-N 0 0 154.169 0.876 10 0 ACAERN OCc1cnc(Cn2cccn2)s1 306774371 345606118 /nfs/dbraw/zinc/60/61/18/345606118.db2.gz VPIVAKDXFHIRRA-UHFFFAOYSA-N 0 0 195.247 0.880 10 0 ACAERN CC1(n2cnc(N)n2)CCC1 306774353 345606120 /nfs/dbraw/zinc/60/61/20/345606120.db2.gz VNWUDXGIUNSACQ-UHFFFAOYSA-N 0 0 152.201 0.759 10 0 ACAERN O=CN[C@H]1C[C@@H]2C[C@@H]2C1 306774616 345606136 /nfs/dbraw/zinc/60/61/36/345606136.db2.gz VZCUYDHICXDZNP-KVSKUHBBSA-N 0 0 125.171 0.531 10 0 ACAERN C=CC(=O)N[C@@H]1COC(C)(C)C1 306774461 345606182 /nfs/dbraw/zinc/60/61/82/345606182.db2.gz KAVFFGNLVWWSNT-ZETCQYMHSA-N 0 0 169.224 0.856 10 0 ACAERN O=C(N[C@H]1CC[C@@H](O)C1)C1CCC1 306774598 345606184 /nfs/dbraw/zinc/60/61/84/345606184.db2.gz VYPZXELYSVHYBK-DTWKUNHWSA-N 0 0 183.251 0.816 10 0 ACAERN Cc1noc(N[C@H](C)[C@@H](C)O)n1 306774471 345606233 /nfs/dbraw/zinc/60/62/33/345606233.db2.gz VTGBTGXKZCLVAN-RFZPGFLSSA-N 0 0 171.200 0.559 10 0 ACAERN C=CC(=O)N[C@H]1COC(C)(C)C1 306774459 345606270 /nfs/dbraw/zinc/60/62/70/345606270.db2.gz KAVFFGNLVWWSNT-SSDOTTSWSA-N 0 0 169.224 0.856 10 0 ACAERN CC1(C)[C@H]2CN(C(N)=S)C[C@H]21 306774661 345606302 /nfs/dbraw/zinc/60/63/02/345606302.db2.gz WBZGMFHQERMNFP-OLQVQODUSA-N 0 0 170.281 0.818 10 0 ACAERN CC1(C(=O)[O-])C[NH+](C2CC2)C1 306774987 345606328 /nfs/dbraw/zinc/60/63/28/345606328.db2.gz KRGVXZOGYLGNBZ-UHFFFAOYSA-N 0 0 155.197 0.555 10 0 ACAERN CN1CC(NC(=O)c2ccco2)C1 306773889 345606334 /nfs/dbraw/zinc/60/63/34/345606334.db2.gz UZICFQJWCZJVBV-UHFFFAOYSA-N 0 0 180.207 0.323 10 0 ACAERN Cc1noc(N[C@@H](C)[C@H](C)O)n1 306774474 345606351 /nfs/dbraw/zinc/60/63/51/345606351.db2.gz VTGBTGXKZCLVAN-WHFBIAKZSA-N 0 0 171.200 0.559 10 0 ACAERN C[C@@H](NC(N)=O)C(C)(F)F 306774360 345606362 /nfs/dbraw/zinc/60/63/62/345606362.db2.gz VOFUGCPZOZBEAD-GSVOUGTGSA-N 0 0 152.144 0.698 10 0 ACAERN Cc1noc(N[C@@H](C)[C@@H](C)O)n1 306774470 345606375 /nfs/dbraw/zinc/60/63/75/345606375.db2.gz VTGBTGXKZCLVAN-CRCLSJGQSA-N 0 0 171.200 0.559 10 0 ACAERN C[C@H](NC(N)=O)C(C)(F)F 306774361 345606384 /nfs/dbraw/zinc/60/63/84/345606384.db2.gz VOFUGCPZOZBEAD-VKHMYHEASA-N 0 0 152.144 0.698 10 0 ACAERN C[C@H]1C[C@@H](C)N(C[C@@H]2CO2)C1=O 306775286 345606679 /nfs/dbraw/zinc/60/66/79/345606679.db2.gz LJUBGGATEKQZHG-XLPZGREQSA-N 0 0 169.224 0.642 10 0 ACAERN C[C@@H]1C[C@@H](C)N(C[C@@H]2CO2)C1=O 306775284 345606681 /nfs/dbraw/zinc/60/66/81/345606681.db2.gz LJUBGGATEKQZHG-BWZBUEFSSA-N 0 0 169.224 0.642 10 0 ACAERN Cn1ncc(CNc2nccs2)n1 306775573 345606749 /nfs/dbraw/zinc/60/67/49/345606749.db2.gz LTYNTGZOQKSFJJ-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN COC(=O)[C@H](O)[C@H]1CCC1(C)C 306775490 345606753 /nfs/dbraw/zinc/60/67/53/345606753.db2.gz WXBBPLIKSFJVJP-RNFRBKRXSA-N 0 0 172.224 0.957 10 0 ACAERN C[C@H]1C[C@H](C)N(C[C@@H]2CO2)C1=O 306775283 345606779 /nfs/dbraw/zinc/60/67/79/345606779.db2.gz LJUBGGATEKQZHG-BIIVOSGPSA-N 0 0 169.224 0.642 10 0 ACAERN C[C@H]1C[C@@H](C)C(=O)N1C[C@@H]1CO1 306775285 345606786 /nfs/dbraw/zinc/60/67/86/345606786.db2.gz LJUBGGATEKQZHG-GJMOJQLCSA-N 0 0 169.224 0.642 10 0 ACAERN COC(=O)[C@@H](O)[C@@H]1CCC1(C)C 306775488 345606811 /nfs/dbraw/zinc/60/68/11/345606811.db2.gz WXBBPLIKSFJVJP-BQBZGAKWSA-N 0 0 172.224 0.957 10 0 ACAERN Cn1ncnc1C1N=NC(=S)S1 306775728 345606835 /nfs/dbraw/zinc/60/68/35/345606835.db2.gz MDOJCFWRKIZGKY-UHFFFAOYSA-N 0 0 199.264 0.622 10 0 ACAERN COC(=O)[C@H](O)[C@@H]1CCC1(C)C 306775489 345606889 /nfs/dbraw/zinc/60/68/89/345606889.db2.gz WXBBPLIKSFJVJP-NKWVEPMBSA-N 0 0 172.224 0.957 10 0 ACAERN COC(=O)[C@@H](O)[C@H]1CCC1(C)C 306775497 345606925 /nfs/dbraw/zinc/60/69/25/345606925.db2.gz WXBBPLIKSFJVJP-RQJHMYQMSA-N 0 0 172.224 0.957 10 0 ACAERN NC(=S)N1CCc2c[nH]nc2C1 306775219 345606935 /nfs/dbraw/zinc/60/69/35/345606935.db2.gz LEJHPCUMVWXEQR-UHFFFAOYSA-N 0 0 182.252 0.011 10 0 ACAERN Cc1c(N)cc[nH+]c1CC(=O)[O-] 306775229 345606962 /nfs/dbraw/zinc/60/69/62/345606962.db2.gz LFANQTBBWDWLNX-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN COCSC1=[NH+]C[C@H](C)N1 306776565 345607094 /nfs/dbraw/zinc/60/70/94/345607094.db2.gz ZEMMXWNMESCHEP-YFKPBYRVSA-N 0 0 160.242 0.671 10 0 ACAERN Cn1cncc1CN1CCC(=O)C1 306776623 345607151 /nfs/dbraw/zinc/60/71/51/345607151.db2.gz ZIKADAKJKPZZLJ-UHFFFAOYSA-N 0 0 179.223 0.195 10 0 ACAERN COCSC1=[NH+]C[C@@H](C)N1 306776564 345607173 /nfs/dbraw/zinc/60/71/73/345607173.db2.gz ZEMMXWNMESCHEP-RXMQYKEDSA-N 0 0 160.242 0.671 10 0 ACAERN C=CC(=O)N[C@H](C)C(C)(C)O 306776576 345607181 /nfs/dbraw/zinc/60/71/81/345607181.db2.gz ZFDQOSSIIJRTOY-ZCFIWIBFSA-N 0 0 157.213 0.448 10 0 ACAERN C=CC(=O)N[C@@H](C)C(C)(C)O 306776575 345607386 /nfs/dbraw/zinc/60/73/86/345607386.db2.gz ZFDQOSSIIJRTOY-LURJTMIESA-N 0 0 157.213 0.448 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1(O)CCCC1 306777539 345607624 /nfs/dbraw/zinc/60/76/24/345607624.db2.gz NZPHJUOWZJOPQH-YUMQZZPRSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1(O)CCCC1 306777537 345607679 /nfs/dbraw/zinc/60/76/79/345607679.db2.gz NZPHJUOWZJOPQH-JGVFFNPUSA-N 0 0 183.251 0.816 10 0 ACAERN CSC[C@H](O)c1ncnn1C 306776684 345607665 /nfs/dbraw/zinc/60/76/65/345607665.db2.gz ZNJLOUBSYRZQQM-YFKPBYRVSA-N 0 0 173.241 0.212 10 0 ACAERN CC1(C)C[C@H](NC(N)=S)CO1 306778341 345608026 /nfs/dbraw/zinc/60/80/26/345608026.db2.gz OPAWYXKYYXYABT-YFKPBYRVSA-N 0 0 174.269 0.387 10 0 ACAERN Cc1nccc(C2N=NC(=S)N2)n1 306777966 345608091 /nfs/dbraw/zinc/60/80/91/345608091.db2.gz OBERGFYUYQBJMH-UHFFFAOYSA-N 0 0 193.235 0.859 10 0 ACAERN CNC(=O)[C@H](C)c1cncnc1 306777999 345608124 /nfs/dbraw/zinc/60/81/24/345608124.db2.gz PBPACSVPZCMCSO-ZCFIWIBFSA-N 0 0 165.196 0.326 10 0 ACAERN C[C@@H]1C[C@H](NC(=S)NN)CS1 306778106 345608186 /nfs/dbraw/zinc/60/81/86/345608186.db2.gz OGZCMHWWBPVEMU-UHNVWZDZSA-N 0 0 191.325 0.218 10 0 ACAERN C[C@H]1C[C@H](NC(=S)NN)CS1 306778107 345608208 /nfs/dbraw/zinc/60/82/08/345608208.db2.gz OGZCMHWWBPVEMU-WHFBIAKZSA-N 0 0 191.325 0.218 10 0 ACAERN CNC(=O)[C@@H](C)c1cncnc1 306777998 345608359 /nfs/dbraw/zinc/60/83/59/345608359.db2.gz PBPACSVPZCMCSO-LURJTMIESA-N 0 0 165.196 0.326 10 0 ACAERN C[C@@H]1C[C@@H](NC(=S)NN)CS1 306778105 345608228 /nfs/dbraw/zinc/60/82/28/345608228.db2.gz OGZCMHWWBPVEMU-RFZPGFLSSA-N 0 0 191.325 0.218 10 0 ACAERN Cn1nncc1NCc1csnn1 306778593 345608346 /nfs/dbraw/zinc/60/83/46/345608346.db2.gz OWMYTMQZPPBMJK-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN C[C@H]1C[C@@H](NC(=S)NN)CS1 306778104 345608391 /nfs/dbraw/zinc/60/83/91/345608391.db2.gz OGZCMHWWBPVEMU-CRCLSJGQSA-N 0 0 191.325 0.218 10 0 ACAERN Cc1ncnc(N2C[C@@H](O)CO2)c1F 306780061 345608797 /nfs/dbraw/zinc/60/87/97/345608797.db2.gz BQZIFFZSPWMQTL-ZCFIWIBFSA-N 0 0 199.185 0.037 10 0 ACAERN C[C@H]1C[C@@H](C)C(=O)[C@@H]2O[C@H]12 306779607 345608879 /nfs/dbraw/zinc/60/88/79/345608879.db2.gz XTTPUEKKHQHIFW-ROHCDXGRSA-N 0 0 140.182 0.999 10 0 ACAERN Cc1ncnc(N2C[C@H](O)CO2)c1F 306780058 345608937 /nfs/dbraw/zinc/60/89/37/345608937.db2.gz BQZIFFZSPWMQTL-LURJTMIESA-N 0 0 199.185 0.037 10 0 ACAERN CCc1nc2ncnc(NC)c2[nH]1 306780089 345609011 /nfs/dbraw/zinc/60/90/11/345609011.db2.gz CRJURAHYYDIKRE-UHFFFAOYSA-N 0 0 177.211 0.957 10 0 ACAERN Cc1noc(OCC2COC2)n1 306779523 345609166 /nfs/dbraw/zinc/60/91/66/345609166.db2.gz XDPLOHBVUFVQDI-UHFFFAOYSA-N 0 0 170.168 0.403 10 0 ACAERN Cc1nnc([C@@H](C)ONC(N)=O)o1 306780251 345609406 /nfs/dbraw/zinc/60/94/06/345609406.db2.gz BZUPBLOGWWCGJG-GSVOUGTGSA-N 0 0 186.171 0.039 10 0 ACAERN C[C@@H]1[C@H](CO)CCN1c1nccn1C 306780673 345609455 /nfs/dbraw/zinc/60/94/55/345609455.db2.gz JFGMEWDKNPUGQM-BDAKNGLRSA-N 0 0 195.266 0.627 10 0 ACAERN C[C@H](O)c1nc2cc(N)cnc2[nH]1 306780822 345609469 /nfs/dbraw/zinc/60/94/69/345609469.db2.gz PYTOLCLULNQNAZ-BYPYZUCNSA-N 0 0 178.195 0.593 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H](C)C(C)(F)F 306780333 345609481 /nfs/dbraw/zinc/60/94/81/345609481.db2.gz BFJGUTPIMQEJHP-WDSKDSINSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@H]1[C@H](CO)CCN1c1nccn1C 306780678 345609516 /nfs/dbraw/zinc/60/95/16/345609516.db2.gz JFGMEWDKNPUGQM-IUCAKERBSA-N 0 0 195.266 0.627 10 0 ACAERN Cn1ncnc1[C@@H](O)c1ccncc1 306780243 345609644 /nfs/dbraw/zinc/60/96/44/345609644.db2.gz BYPIKXSBONXCES-QMMMGPOBSA-N 0 0 190.206 0.292 10 0 ACAERN C[C@@H]1NCC(=O)N1[C@H](C)C(C)(F)F 306780319 345609666 /nfs/dbraw/zinc/60/96/66/345609666.db2.gz BFJGUTPIMQEJHP-PHDIDXHHSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@@H](O)c1nc2cc(N)cnc2[nH]1 306780825 345609697 /nfs/dbraw/zinc/60/96/97/345609697.db2.gz PYTOLCLULNQNAZ-SCSAIBSYSA-N 0 0 178.195 0.593 10 0 ACAERN C[C@@H]1[C@@H](CO)CCN1c1nccn1C 306780680 345609740 /nfs/dbraw/zinc/60/97/40/345609740.db2.gz JFGMEWDKNPUGQM-RKDXNWHRSA-N 0 0 195.266 0.627 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H](C)C(C)(F)F 306780327 345609747 /nfs/dbraw/zinc/60/97/47/345609747.db2.gz BFJGUTPIMQEJHP-RITPCOANSA-N 0 0 192.209 0.808 10 0 ACAERN O=C(NC1CC1)N[C@@H]1[C@H]2COC[C@H]21 306780361 345609807 /nfs/dbraw/zinc/60/98/07/345609807.db2.gz DOQCHNPGKBUMNR-JIGDXULJSA-N 0 0 182.223 0.093 10 0 ACAERN Cn1ncnc1[C@H](O)c1ccncc1 306780237 345609819 /nfs/dbraw/zinc/60/98/19/345609819.db2.gz BYPIKXSBONXCES-MRVPVSSYSA-N 0 0 190.206 0.292 10 0 ACAERN Cc1nnc([C@H](C)ONC(N)=O)o1 306780255 345609839 /nfs/dbraw/zinc/60/98/39/345609839.db2.gz BZUPBLOGWWCGJG-VKHMYHEASA-N 0 0 186.171 0.039 10 0 ACAERN CN1CC(Nc2nncs2)C1 306781311 345610068 /nfs/dbraw/zinc/61/00/68/345610068.db2.gz DPZAYAPTGXXFDO-UHFFFAOYSA-N 0 0 170.241 0.264 10 0 ACAERN CCC(C)(C)c1ncn(N)c1N 306781332 345610096 /nfs/dbraw/zinc/61/00/96/345610096.db2.gz JMCMBTBTULLGQL-UHFFFAOYSA-N 0 0 168.244 0.867 10 0 ACAERN O=[S@]1CC[C@@H](Nc2cccnn2)C1 306781164 345610229 /nfs/dbraw/zinc/61/02/29/345610229.db2.gz JIELZUFGFWJRKV-UHLUBPPHSA-N 0 0 197.263 0.410 10 0 ACAERN O=[S@@]1CC[C@@H](Nc2cccnn2)C1 306781165 345610238 /nfs/dbraw/zinc/61/02/38/345610238.db2.gz JIELZUFGFWJRKV-FUXBKTLASA-N 0 0 197.263 0.410 10 0 ACAERN O=[S@@]1CC[C@H](Nc2cccnn2)C1 306781163 345610310 /nfs/dbraw/zinc/61/03/10/345610310.db2.gz JIELZUFGFWJRKV-WPPNPWJKSA-N 0 0 197.263 0.410 10 0 ACAERN O=[S@]1CC[C@H](Nc2cccnn2)C1 306781166 345610450 /nfs/dbraw/zinc/61/04/50/345610450.db2.gz JIELZUFGFWJRKV-CPFSXVBKSA-N 0 0 197.263 0.410 10 0 ACAERN CC(C)C1(n2nnnc2N)CC1 306781763 345610589 /nfs/dbraw/zinc/61/05/89/345610589.db2.gz BVHWRTJXFLBFFL-UHFFFAOYSA-N 0 0 167.216 0.400 10 0 ACAERN CC1(C)OCC[C@H]1[C@@H]1CC(=O)NC1=O 306781788 345610746 /nfs/dbraw/zinc/61/07/46/345610746.db2.gz QLANMZOKTCCEPE-BQBZGAKWSA-N 0 0 197.234 0.464 10 0 ACAERN CC1(C)OCC[C@@H]1[C@@H]1CC(=O)NC1=O 306781790 345610783 /nfs/dbraw/zinc/61/07/83/345610783.db2.gz QLANMZOKTCCEPE-NKWVEPMBSA-N 0 0 197.234 0.464 10 0 ACAERN CC1(C)OCC[C@H]1[C@H]1CC(=O)NC1=O 306781793 345610851 /nfs/dbraw/zinc/61/08/51/345610851.db2.gz QLANMZOKTCCEPE-RQJHMYQMSA-N 0 0 197.234 0.464 10 0 ACAERN CC1(C)OCC[C@@H]1[C@H]1CC(=O)NC1=O 306781792 345610904 /nfs/dbraw/zinc/61/09/04/345610904.db2.gz QLANMZOKTCCEPE-RNFRBKRXSA-N 0 0 197.234 0.464 10 0 ACAERN CN1CN(CCC2CC2)CC1=O 306782200 345610970 /nfs/dbraw/zinc/61/09/70/345610970.db2.gz CDYHKVYYPZJSNZ-UHFFFAOYSA-N 0 0 168.240 0.518 10 0 ACAERN CCc1nc(CO)cc(=O)[nH]1 306781952 345610993 /nfs/dbraw/zinc/61/09/93/345610993.db2.gz FLMNRAZWFNAPTR-UHFFFAOYSA-N 0 0 154.169 0.237 10 0 ACAERN COC1(C)C[NH+]([C@H]2CC[C@H]2C(=O)[O-])C1 306783574 345611213 /nfs/dbraw/zinc/61/12/13/345611213.db2.gz LEDWDSAPZUTUQK-SFYZADRCSA-N 0 0 199.250 0.570 10 0 ACAERN COC1(C)C[NH+]([C@@H]2CC[C@H]2C(=O)[O-])C1 306783572 345611266 /nfs/dbraw/zinc/61/12/66/345611266.db2.gz LEDWDSAPZUTUQK-HTQZYQBOSA-N 0 0 199.250 0.570 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(N)=O 306782590 345611276 /nfs/dbraw/zinc/61/12/76/345611276.db2.gz FTDAIXVKBBEYDS-SYDPRGILSA-N 0 0 128.175 0.548 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(N)=O 306782589 345611279 /nfs/dbraw/zinc/61/12/79/345611279.db2.gz FTDAIXVKBBEYDS-RFZPGFLSSA-N 0 0 128.175 0.548 10 0 ACAERN C[C@@H](/C=C(/F)C(=O)[O-])C[NH3+] 306783195 345611321 /nfs/dbraw/zinc/61/13/21/345611321.db2.gz GFBVBQGOGRGAAK-BRYBMTGKSA-N 0 0 147.149 0.519 10 0 ACAERN C[C@H](/C=C(/F)C(=O)[O-])C[NH3+] 306783196 345611331 /nfs/dbraw/zinc/61/13/31/345611331.db2.gz GFBVBQGOGRGAAK-FTXHYJFRSA-N 0 0 147.149 0.519 10 0 ACAERN CNC(=O)[C@@H]1C[C@@]12CCOC2 306783442 345611350 /nfs/dbraw/zinc/61/13/50/345611350.db2.gz GTDDSMPUDYXAOH-POYBYMJQSA-N 0 0 155.197 0.159 10 0 ACAERN CNC(=O)[C@@H]1C[C@]12CCOC2 306783444 345611360 /nfs/dbraw/zinc/61/13/60/345611360.db2.gz GTDDSMPUDYXAOH-XPUUQOCRSA-N 0 0 155.197 0.159 10 0 ACAERN C[C@@H](N1CCC(=O)C1=O)C(C)(F)F 306783146 345611403 /nfs/dbraw/zinc/61/14/03/345611403.db2.gz LAIFFCVVADTBCH-RXMQYKEDSA-N 0 0 191.177 0.832 10 0 ACAERN C[C@H](N1CCC(=O)C1=O)C(C)(F)F 306783149 345611405 /nfs/dbraw/zinc/61/14/05/345611405.db2.gz LAIFFCVVADTBCH-YFKPBYRVSA-N 0 0 191.177 0.832 10 0 ACAERN C[C@H]1C[C@H](C)N1C(N)=O 306782592 345611414 /nfs/dbraw/zinc/61/14/14/345611414.db2.gz FTDAIXVKBBEYDS-WHFBIAKZSA-N 0 0 128.175 0.548 10 0 ACAERN CCc1nnnn1C[C@H]1CCCO1 306782522 345611425 /nfs/dbraw/zinc/61/14/25/345611425.db2.gz KKJCCXVKTOZUIF-SSDOTTSWSA-N 0 0 182.227 0.415 10 0 ACAERN CNC(=O)[C@H]1C[C@]12CCOC2 306783443 345611442 /nfs/dbraw/zinc/61/14/42/345611442.db2.gz GTDDSMPUDYXAOH-SVRRBLITSA-N 0 0 155.197 0.159 10 0 ACAERN CNC(=O)[C@H]1C[C@@]12CCOC2 306783441 345611470 /nfs/dbraw/zinc/61/14/70/345611470.db2.gz GTDDSMPUDYXAOH-HTRCEHHLSA-N 0 0 155.197 0.159 10 0 ACAERN COC1(C)C[NH+]([C@H]2CC[C@@H]2C(=O)[O-])C1 306783575 345611522 /nfs/dbraw/zinc/61/15/22/345611522.db2.gz LEDWDSAPZUTUQK-YUMQZZPRSA-N 0 0 199.250 0.570 10 0 ACAERN COC1(C)C[NH+]([C@@H]2CC[C@@H]2C(=O)[O-])C1 306783573 345611526 /nfs/dbraw/zinc/61/15/26/345611526.db2.gz LEDWDSAPZUTUQK-JGVFFNPUSA-N 0 0 199.250 0.570 10 0 ACAERN C[C@H]1CC[C@@H]1N1CC(=O)CC1=O 306784358 345611698 /nfs/dbraw/zinc/61/16/98/345611698.db2.gz HQDILJSMGAYUQR-XPUUQOCRSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@H]1CC[C@H]1N1CC(=O)CC1=O 306784356 345611714 /nfs/dbraw/zinc/61/17/14/345611714.db2.gz HQDILJSMGAYUQR-POYBYMJQSA-N 0 0 167.208 0.586 10 0 ACAERN c1nc(CN2CCCN2)c[nH]1 306783950 345611858 /nfs/dbraw/zinc/61/18/58/345611858.db2.gz RPBQBNFRQRDDFM-UHFFFAOYSA-N 0 0 152.201 0.120 10 0 ACAERN C[C@@H]1CC[C@@H]1N1CC(=O)CC1=O 306784357 345611934 /nfs/dbraw/zinc/61/19/34/345611934.db2.gz HQDILJSMGAYUQR-SVRRBLITSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@@H]1CC[C@H]1N1CC(=O)CC1=O 306784355 345612063 /nfs/dbraw/zinc/61/20/63/345612063.db2.gz HQDILJSMGAYUQR-HTRCEHHLSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@@H]1CC[C@H](CNC(N)=O)O1 306785110 345612512 /nfs/dbraw/zinc/61/25/12/345612512.db2.gz SVAYSSAQSFDCRM-PHDIDXHHSA-N 0 0 158.201 0.222 10 0 ACAERN C[C@@H]1CC[C@@H](CNC(N)=O)O1 306785111 345612606 /nfs/dbraw/zinc/61/26/06/345612606.db2.gz SVAYSSAQSFDCRM-RITPCOANSA-N 0 0 158.201 0.222 10 0 ACAERN C[C@H]1CC[C@@H](CNC(N)=O)O1 306785112 345612610 /nfs/dbraw/zinc/61/26/10/345612610.db2.gz SVAYSSAQSFDCRM-WDSKDSINSA-N 0 0 158.201 0.222 10 0 ACAERN O=C1NCCC[C@H]1NCc1cocn1 306784797 345612611 /nfs/dbraw/zinc/61/26/11/345612611.db2.gz MRSSUYGQGRCBST-MRVPVSSYSA-N 0 0 195.222 0.043 10 0 ACAERN O=C1NCCC[C@@H]1NCc1cocn1 306784798 345612637 /nfs/dbraw/zinc/61/26/37/345612637.db2.gz MRSSUYGQGRCBST-QMMMGPOBSA-N 0 0 195.222 0.043 10 0 ACAERN C[C@H]1CC[C@H](CNC(N)=O)O1 306785109 345612640 /nfs/dbraw/zinc/61/26/40/345612640.db2.gz SVAYSSAQSFDCRM-NTSWFWBYSA-N 0 0 158.201 0.222 10 0 ACAERN NC(=S)N1CCC2(CC2)C1 306784584 345612668 /nfs/dbraw/zinc/61/26/68/345612668.db2.gz SFOQSOFYYDUBMQ-UHFFFAOYSA-N 0 0 156.254 0.716 10 0 ACAERN Cc1ccc(CNC#N)nn1 306785100 345612700 /nfs/dbraw/zinc/61/27/00/345612700.db2.gz SUKGTASYTNGIMT-UHFFFAOYSA-N 0 0 148.169 0.356 10 0 ACAERN CCc1nc([C@H](C)OC)c(N)n1N 306785309 345613082 /nfs/dbraw/zinc/61/30/82/345613082.db2.gz NGJABCQKYYSXTE-YFKPBYRVSA-N 0 0 184.243 0.449 10 0 ACAERN C[C@H](O)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 306785314 345613163 /nfs/dbraw/zinc/61/31/63/345613163.db2.gz NGMNSLPJSKBECA-RBXMUDONSA-N 0 0 183.251 0.672 10 0 ACAERN O=C1CCN(c2ccc(F)cn2)C1 306785884 345613207 /nfs/dbraw/zinc/61/32/07/345613207.db2.gz UHKSLWVHYAWTSU-UHFFFAOYSA-N 0 0 180.182 1.000 10 0 ACAERN C[C@H](O)C(=O)N[C@H]1CCC[C@H]2C[C@H]21 306785313 345613245 /nfs/dbraw/zinc/61/32/45/345613245.db2.gz NGMNSLPJSKBECA-MAUMQABQSA-N 0 0 183.251 0.672 10 0 ACAERN COC1(C)CN(CC(C)=O)C1 306786394 345613424 /nfs/dbraw/zinc/61/34/24/345613424.db2.gz PEWKTJHWYRZLIV-UHFFFAOYSA-N 0 0 157.213 0.296 10 0 ACAERN CO[C@@H](C)[C@H](N)c1ncon1 306786334 345613429 /nfs/dbraw/zinc/61/34/29/345613429.db2.gz OZTVVJLIUXLJRD-WHFBIAKZSA-N 0 0 157.173 0.104 10 0 ACAERN CC[S@@](=O)n1nc(C)c(N)c1C 306786559 345613522 /nfs/dbraw/zinc/61/35/22/345613522.db2.gz VGOFGWPKGDSXGX-GFCCVEGCSA-N 0 0 187.268 0.614 10 0 ACAERN CONC(=O)C1CCC(=O)CC1 306786064 345613548 /nfs/dbraw/zinc/61/35/48/345613548.db2.gz KIXRHXWDGLVJMC-UHFFFAOYSA-N 0 0 171.196 0.423 10 0 ACAERN Cc1nc(C(=O)N[C@@H]2C[C@@H]2C)no1 306786062 345613589 /nfs/dbraw/zinc/61/35/89/345613589.db2.gz KIWINMGGVAHUKW-UJURSFKZSA-N 0 0 181.195 0.516 10 0 ACAERN CC1(C)CC2(C1)NC(=O)N=C2N 306786826 345613604 /nfs/dbraw/zinc/61/36/04/345613604.db2.gz PQRVTZGQSSKBQP-UHFFFAOYSA-N 0 0 167.212 0.626 10 0 ACAERN CO[C@H](C)[C@@H](N)c1ncon1 306786330 345613665 /nfs/dbraw/zinc/61/36/65/345613665.db2.gz OZTVVJLIUXLJRD-RFZPGFLSSA-N 0 0 157.173 0.104 10 0 ACAERN Cc1nc(C(=O)N[C@H]2C[C@H]2C)no1 306786063 345613680 /nfs/dbraw/zinc/61/36/80/345613680.db2.gz KIWINMGGVAHUKW-XINAWCOVSA-N 0 0 181.195 0.516 10 0 ACAERN Cc1nc(C(=O)N[C@@H]2C[C@H]2C)no1 306786060 345613701 /nfs/dbraw/zinc/61/37/01/345613701.db2.gz KIWINMGGVAHUKW-INEUFUBQSA-N 0 0 181.195 0.516 10 0 ACAERN CO[C@H](C)[C@H](N)c1ncon1 306786332 345613725 /nfs/dbraw/zinc/61/37/25/345613725.db2.gz OZTVVJLIUXLJRD-UHNVWZDZSA-N 0 0 157.173 0.104 10 0 ACAERN CC[S@](=O)n1nc(C)c(N)c1C 306786889 345613772 /nfs/dbraw/zinc/61/37/72/345613772.db2.gz VGOFGWPKGDSXGX-LBPRGKRZSA-N 0 0 187.268 0.614 10 0 ACAERN CO[C@@H](C)[C@@H](N)c1ncon1 306786328 345613835 /nfs/dbraw/zinc/61/38/35/345613835.db2.gz OZTVVJLIUXLJRD-CRCLSJGQSA-N 0 0 157.173 0.104 10 0 ACAERN c1ncc(CNC2COCCOC2)o1 306786764 345613847 /nfs/dbraw/zinc/61/38/47/345613847.db2.gz PNKZKTYLPKKGAB-UHFFFAOYSA-N 0 0 198.222 0.180 10 0 ACAERN CCC(C)(C)[C@H]1OC(N)=NC1=O 306787451 345614334 /nfs/dbraw/zinc/61/43/34/345614334.db2.gz QMUHXFVYIIJKOZ-YFKPBYRVSA-N 0 0 170.212 0.663 10 0 ACAERN CC1(C)OCC[C@@]1(N)c1ncon1 306787315 345614336 /nfs/dbraw/zinc/61/43/36/345614336.db2.gz MPWAZVKBKXIONN-MRVPVSSYSA-N 0 0 183.211 0.423 10 0 ACAERN CCC(C)(C)[C@@H]1OC(N)=NC1=O 306787450 345614353 /nfs/dbraw/zinc/61/43/53/345614353.db2.gz QMUHXFVYIIJKOZ-RXMQYKEDSA-N 0 0 170.212 0.663 10 0 ACAERN CC1(C)OCC[C@]1(N)c1ncon1 306787325 345614460 /nfs/dbraw/zinc/61/44/60/345614460.db2.gz MPWAZVKBKXIONN-QMMMGPOBSA-N 0 0 183.211 0.423 10 0 ACAERN CCOc1cnn([C@H]2COC[C@@H]2O)c1 306787461 345614492 /nfs/dbraw/zinc/61/44/92/345614492.db2.gz QNWUZDZXLAOPOY-IUCAKERBSA-N 0 0 198.222 0.214 10 0 ACAERN CCOc1cnn([C@@H]2COC[C@@H]2O)c1 306787459 345614503 /nfs/dbraw/zinc/61/45/03/345614503.db2.gz QNWUZDZXLAOPOY-BDAKNGLRSA-N 0 0 198.222 0.214 10 0 ACAERN CCOc1cnn([C@H]2COC[C@H]2O)c1 306787460 345614517 /nfs/dbraw/zinc/61/45/17/345614517.db2.gz QNWUZDZXLAOPOY-DTWKUNHWSA-N 0 0 198.222 0.214 10 0 ACAERN CCOc1cnn([C@@H]2COC[C@H]2O)c1 306787462 345614550 /nfs/dbraw/zinc/61/45/50/345614550.db2.gz QNWUZDZXLAOPOY-RKDXNWHRSA-N 0 0 198.222 0.214 10 0 ACAERN Cc1ccccc1[C@@H]1NCC(=O)N1 306788673 345614843 /nfs/dbraw/zinc/61/48/43/345614843.db2.gz SBVKIHDNUCSLLI-SNVBAGLBSA-N 0 0 176.219 0.713 10 0 ACAERN CC1(C)CC(O)(CO)C1 306788712 345614847 /nfs/dbraw/zinc/61/48/47/345614847.db2.gz SEFAXNIRMSPUJP-UHFFFAOYSA-N 0 0 130.187 0.530 10 0 ACAERN Cc1ccccc1[C@H]1NCC(=O)N1 306788672 345614858 /nfs/dbraw/zinc/61/48/58/345614858.db2.gz SBVKIHDNUCSLLI-JTQLQIEISA-N 0 0 176.219 0.713 10 0 ACAERN O[C@@H]1CON(CCc2ccncc2)C1 306788108 345614916 /nfs/dbraw/zinc/61/49/16/345614916.db2.gz RKDFYHANGHUNFI-JTQLQIEISA-N 0 0 194.234 0.232 10 0 ACAERN Cn1ncc([C@@H](N)C2=CCCCO2)n1 306787996 345614948 /nfs/dbraw/zinc/61/49/48/345614948.db2.gz RIJQRVDEYCBILI-SECBINFHSA-N 0 0 194.238 0.509 10 0 ACAERN NC(=S)c1cnnc(N2CCC2)c1 306788638 345614966 /nfs/dbraw/zinc/61/49/66/345614966.db2.gz XIQGXFWGTRMLKM-UHFFFAOYSA-N 0 0 194.263 0.321 10 0 ACAERN Cc1nc(N2CCC2)ncc1CO 306788694 345615056 /nfs/dbraw/zinc/61/50/56/345615056.db2.gz OMSXIGYEPZKVBX-UHFFFAOYSA-N 0 0 179.223 0.487 10 0 ACAERN Cn1ncc([C@H](N)C2=CCCCO2)n1 306787997 345615106 /nfs/dbraw/zinc/61/51/06/345615106.db2.gz RIJQRVDEYCBILI-VIFPVBQESA-N 0 0 194.238 0.509 10 0 ACAERN Cc1sc(Cn2cncn2)nc1N 306789639 345615509 /nfs/dbraw/zinc/61/55/09/345615509.db2.gz UBNMJOCESZJLJG-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN C[C@@H]1CSC[C@H]1N1CCC(=O)C1=O 306788859 345615536 /nfs/dbraw/zinc/61/55/36/345615536.db2.gz XLNAVCQABQUGLP-RNFRBKRXSA-N 0 0 199.275 0.539 10 0 ACAERN C[C@@H]1CSC[C@@H]1N1CCC(=O)C1=O 306788860 345615688 /nfs/dbraw/zinc/61/56/88/345615688.db2.gz XLNAVCQABQUGLP-RQJHMYQMSA-N 0 0 199.275 0.539 10 0 ACAERN Cc1noc(N)c1C(=O)NCC(C)C 306789670 345615800 /nfs/dbraw/zinc/61/58/00/345615800.db2.gz UFDUUHHAXOHQDB-UHFFFAOYSA-N 0 0 197.238 0.951 10 0 ACAERN C[C@H]1CSC[C@H]1N1CCC(=O)C1=O 306788858 345615979 /nfs/dbraw/zinc/61/59/79/345615979.db2.gz XLNAVCQABQUGLP-NKWVEPMBSA-N 0 0 199.275 0.539 10 0 ACAERN CCNC1=NC2(CC(C)(C)C2)C(=O)N1 306789976 345616136 /nfs/dbraw/zinc/61/61/36/345616136.db2.gz UQCXWKBQHRYEOY-UHFFFAOYSA-N 0 0 195.266 0.641 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@]12CCO[C@@H]2C 306790472 345616216 /nfs/dbraw/zinc/61/62/16/345616216.db2.gz YTMFKMGLXOSIAA-QHOPCYEYSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@]12CCO[C@@H]2C 306790470 345616227 /nfs/dbraw/zinc/61/62/27/345616227.db2.gz YTMFKMGLXOSIAA-OORONAJNSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@]12CCO[C@H]2C 306790457 345616246 /nfs/dbraw/zinc/61/62/46/345616246.db2.gz YTMFKMGLXOSIAA-AZQAYCESSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@]12CCO[C@H]2C 306790462 345616273 /nfs/dbraw/zinc/61/62/73/345616273.db2.gz YTMFKMGLXOSIAA-GHCJXIJMSA-N 0 0 183.251 0.936 10 0 ACAERN COC(=O)C(=O)N1CCC=C(F)C1 306790575 345616363 /nfs/dbraw/zinc/61/63/63/345616363.db2.gz WCPXZOBFUUZZCH-UHFFFAOYSA-N 0 0 187.170 0.245 10 0 ACAERN Cn1cc(-c2cncc(=S)[nH]2)nn1 306790000 345616386 /nfs/dbraw/zinc/61/63/86/345616386.db2.gz USIAQAOREHNLSS-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN COC(=O)Cc1cc(C)cc(N)n1 306791132 345616719 /nfs/dbraw/zinc/61/67/19/345616719.db2.gz ZXLJFAYYILZORI-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN CC1(C)NC2(CCCC2)C(=O)NC1=O 306790898 345616756 /nfs/dbraw/zinc/61/67/56/345616756.db2.gz WKJVNFLFFVGBPJ-UHFFFAOYSA-N 0 0 196.250 0.324 10 0 ACAERN COC1(C)CN(c2ncccc2N)C1 306791227 345616816 /nfs/dbraw/zinc/61/68/16/345616816.db2.gz WWIULXNBHDVFOI-UHFFFAOYSA-N 0 0 193.250 0.889 10 0 ACAERN CC[C@@H](OC)[C@H]1COC(N)=N1 306791450 345617268 /nfs/dbraw/zinc/61/72/68/345617268.db2.gz XQVRYZUMVQZKTB-PHDIDXHHSA-N 0 0 158.201 0.125 10 0 ACAERN CC[C@@H](OC)[C@@H]1COC(N)=N1 306791449 345617302 /nfs/dbraw/zinc/61/73/02/345617302.db2.gz XQVRYZUMVQZKTB-NTSWFWBYSA-N 0 0 158.201 0.125 10 0 ACAERN Cc1cc(N[C@@H]2[C@H]3COC[C@H]32)ncn1 306791374 345617335 /nfs/dbraw/zinc/61/73/35/345617335.db2.gz XLPGEPYTQDMLLM-MBTKJCJQSA-N 0 0 191.234 0.842 10 0 ACAERN CC1(C)CC(O)(C(N)=O)C1 306791379 345617381 /nfs/dbraw/zinc/61/73/81/345617381.db2.gz XMWGLQHIHOAMOY-UHFFFAOYSA-N 0 0 143.186 0.023 10 0 ACAERN CC1(C)CC([NH2+][C@@H]2CO[N-]C2=O)C1 306791556 345617385 /nfs/dbraw/zinc/61/73/85/345617385.db2.gz YBZYNWAQNLJOGA-SSDOTTSWSA-N 0 0 184.239 0.195 10 0 ACAERN Cn1cncc1[C@H](NN)c1ccc[nH]1 306791579 345617449 /nfs/dbraw/zinc/61/74/49/345617449.db2.gz YFGKPGLGOHIPSE-SECBINFHSA-N 0 0 191.238 0.301 10 0 ACAERN Cn1cncc1[C@@H](NN)c1ccc[nH]1 306791580 345617473 /nfs/dbraw/zinc/61/74/73/345617473.db2.gz YFGKPGLGOHIPSE-VIFPVBQESA-N 0 0 191.238 0.301 10 0 ACAERN CC[C@H](OC)[C@@H]1COC(N)=N1 306791452 345617479 /nfs/dbraw/zinc/61/74/79/345617479.db2.gz XQVRYZUMVQZKTB-WDSKDSINSA-N 0 0 158.201 0.125 10 0 ACAERN Cc1cncc(CN2CCNC2=O)c1 306791591 345617487 /nfs/dbraw/zinc/61/74/87/345617487.db2.gz YHBWWQDZEKTOQB-UHFFFAOYSA-N 0 0 191.234 0.915 10 0 ACAERN CC1(C)CC([NH2+][C@H]2CO[N-]C2=O)C1 306791557 345617497 /nfs/dbraw/zinc/61/74/97/345617497.db2.gz YBZYNWAQNLJOGA-ZETCQYMHSA-N 0 0 184.239 0.195 10 0 ACAERN CC(C)=C(F)C(=O)N1CCCN1 306791324 345617518 /nfs/dbraw/zinc/61/75/18/345617518.db2.gz XFORECYQSXZETE-UHFFFAOYSA-N 0 0 172.203 0.987 10 0 ACAERN CC[C@H](OC)[C@H]1COC(N)=N1 306791451 345617622 /nfs/dbraw/zinc/61/76/22/345617622.db2.gz XQVRYZUMVQZKTB-RITPCOANSA-N 0 0 158.201 0.125 10 0 ACAERN CCOC1CN(c2ncccc2N)C1 306791679 345617913 /nfs/dbraw/zinc/61/79/13/345617913.db2.gz YOYAZPDDPHAYKA-UHFFFAOYSA-N 0 0 193.250 0.889 10 0 ACAERN CNC(=O)N[C@@H]1CCC[C@H](CO)C1 306791960 345617998 /nfs/dbraw/zinc/61/79/98/345617998.db2.gz ZOFFAXRGPBTBPR-JGVFFNPUSA-N 0 0 186.255 0.467 10 0 ACAERN CNC(=O)N[C@@H]1CCC[C@@H](CO)C1 306791959 345618068 /nfs/dbraw/zinc/61/80/68/345618068.db2.gz ZOFFAXRGPBTBPR-HTQZYQBOSA-N 0 0 186.255 0.467 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@H](CO)C1 306791962 345618071 /nfs/dbraw/zinc/61/80/71/345618071.db2.gz ZOFFAXRGPBTBPR-YUMQZZPRSA-N 0 0 186.255 0.467 10 0 ACAERN CC1(C)CC2(C1)OC(N)=NC2=O 306791671 345618079 /nfs/dbraw/zinc/61/80/79/345618079.db2.gz YNSHGZPTBQIEAW-UHFFFAOYSA-N 0 0 168.196 0.417 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@@H](CO)C1 306791961 345618090 /nfs/dbraw/zinc/61/80/90/345618090.db2.gz ZOFFAXRGPBTBPR-SFYZADRCSA-N 0 0 186.255 0.467 10 0 ACAERN O=C(Nc1cnns1)c1cnoc1 306791770 345618101 /nfs/dbraw/zinc/61/81/01/345618101.db2.gz YYLXSYLFWQYTNT-UHFFFAOYSA-N 0 0 196.191 0.778 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1C[C@@H]1C1CC1 306792419 345618431 /nfs/dbraw/zinc/61/84/31/345618431.db2.gz AYSDUBLKOCXBKT-NJUXHZRNSA-N 0 0 169.224 0.282 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1C[C@H]1C1CC1 306792392 345618549 /nfs/dbraw/zinc/61/85/49/345618549.db2.gz AYSDUBLKOCXBKT-DTLFHODZSA-N 0 0 169.224 0.282 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1C[C@@H]1C1CC1 306792406 345618743 /nfs/dbraw/zinc/61/87/43/345618743.db2.gz AYSDUBLKOCXBKT-LPBLVHEISA-N 0 0 169.224 0.282 10 0 ACAERN O=c1ccc(F)cn1Cc1ncc[nH]1 306792633 345618748 /nfs/dbraw/zinc/61/87/48/345618748.db2.gz BBHFQWDQJVCCBY-UHFFFAOYSA-N 0 0 193.181 0.759 10 0 ACAERN CC(C)[S@@](=O)Nc1n[nH]cc1N 306793243 345619059 /nfs/dbraw/zinc/61/90/59/345619059.db2.gz GTPSNUHECMKNQB-GFCCVEGCSA-N 0 0 188.256 0.476 10 0 ACAERN CC(C)[S@](=O)Nc1n[nH]cc1N 306793244 345619109 /nfs/dbraw/zinc/61/91/09/345619109.db2.gz GTPSNUHECMKNQB-LBPRGKRZSA-N 0 0 188.256 0.476 10 0 ACAERN Cn1ncc(-c2cncc(N)c2)n1 306793922 345619426 /nfs/dbraw/zinc/61/94/26/345619426.db2.gz SAJBCSBKRWKHOX-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ccnn1C 306793108 345619442 /nfs/dbraw/zinc/61/94/42/345619442.db2.gz RFESXKBJRKCENE-NKWVEPMBSA-N 0 0 179.223 0.558 10 0 ACAERN CCNc1ncc(O)cn1 306793166 345619464 /nfs/dbraw/zinc/61/94/64/345619464.db2.gz RGTIFFONXZSVBZ-UHFFFAOYSA-N 0 0 139.158 0.614 10 0 ACAERN CCn1ccnc1CNC(=S)NC 306795917 345620213 /nfs/dbraw/zinc/62/02/13/345620213.db2.gz HAFBGACXPZZOGV-UHFFFAOYSA-N 0 0 198.295 0.497 10 0 ACAERN CC(C)N1C(=O)NCC(F)(F)C1=O 306796206 345620222 /nfs/dbraw/zinc/62/02/22/345620222.db2.gz VVNANZVHMDEYQI-UHFFFAOYSA-N 0 0 192.165 0.582 10 0 ACAERN C[C@@H](CC(F)F)NC(N)=S 306795595 345620290 /nfs/dbraw/zinc/62/02/90/345620290.db2.gz VDJWYZYSWRSTNS-VKHMYHEASA-N 0 0 168.212 0.863 10 0 ACAERN Cn1cnnc1C(=O)c1cscn1 306796173 345620430 /nfs/dbraw/zinc/62/04/30/345620430.db2.gz JIKNMPCTILJZIA-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cc1ccc(CNC(=S)NN)nc1 306795284 345620449 /nfs/dbraw/zinc/62/04/49/345620449.db2.gz ILVSFZDVUFAYBV-UHFFFAOYSA-N 0 0 196.279 0.228 10 0 ACAERN CC1(C)C[C@@]2(COC(N)=N2)CO1 306795303 345620482 /nfs/dbraw/zinc/62/04/82/345620482.db2.gz INSREQLGZGKDIQ-MRVPVSSYSA-N 0 0 170.212 0.269 10 0 ACAERN CC1(C)C[C@]2(COC(N)=N2)CO1 306795304 345620500 /nfs/dbraw/zinc/62/05/00/345620500.db2.gz INSREQLGZGKDIQ-QMMMGPOBSA-N 0 0 170.212 0.269 10 0 ACAERN C[C@H](CC(F)F)NC(N)=S 306795594 345620545 /nfs/dbraw/zinc/62/05/45/345620545.db2.gz VDJWYZYSWRSTNS-GSVOUGTGSA-N 0 0 168.212 0.863 10 0 ACAERN CNc1cc(NC2CN(C)C2)ncn1 306796281 345620680 /nfs/dbraw/zinc/62/06/80/345620680.db2.gz HKBINPSRQBGYEA-UHFFFAOYSA-N 0 0 193.254 0.244 10 0 ACAERN C[S@@](=O)Nc1cc(Cl)ncn1 306796511 345620853 /nfs/dbraw/zinc/62/08/53/345620853.db2.gz HQYNYIBBHLEKTG-LLVKDONJSA-N 0 0 191.643 0.835 10 0 ACAERN COC(C)(C)[C@H]1CNC(=O)O1 306796373 345620874 /nfs/dbraw/zinc/62/08/74/345620874.db2.gz WBDCIAVHACABIV-RXMQYKEDSA-N 0 0 159.185 0.520 10 0 ACAERN COC(C)(C)[C@@H]1CNC(=O)O1 306796374 345620898 /nfs/dbraw/zinc/62/08/98/345620898.db2.gz WBDCIAVHACABIV-YFKPBYRVSA-N 0 0 159.185 0.520 10 0 ACAERN CS(C)(=O)=NCc1ncccc1N 306796744 345620959 /nfs/dbraw/zinc/62/09/59/345620959.db2.gz JVAMDMJCLPJTSM-UHFFFAOYSA-N 0 0 199.279 0.891 10 0 ACAERN C[S@](=O)Nc1cc(Cl)ncn1 306796513 345621004 /nfs/dbraw/zinc/62/10/04/345621004.db2.gz HQYNYIBBHLEKTG-NSHDSACASA-N 0 0 191.643 0.835 10 0 ACAERN CNC(=O)NCCCF 306796340 345621126 /nfs/dbraw/zinc/62/11/26/345621126.db2.gz HQKLQMLZHMIRNF-UHFFFAOYSA-N 0 0 134.154 0.275 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)[C@@H](C)O 306797760 345621936 /nfs/dbraw/zinc/62/19/36/345621936.db2.gz ZFUCEKOCPMRVKR-DSYKOEDSSA-N 0 0 157.213 0.377 10 0 ACAERN C=CC(=O)N1CCc2n[nH]cc2C1 306798549 345622086 /nfs/dbraw/zinc/62/20/86/345622086.db2.gz CRKZLKQYNBOSNS-UHFFFAOYSA-N 0 0 177.207 0.480 10 0 ACAERN Nc1ncccc1[C@@H]1CNC(=O)N1 306798585 345622113 /nfs/dbraw/zinc/62/21/13/345622113.db2.gz MATVNMWDJBAPFE-LURJTMIESA-N 0 0 178.195 0.018 10 0 ACAERN C[C@@H]1C[C@H](CNC(N)=S)CCO1 306798044 345622119 /nfs/dbraw/zinc/62/21/19/345622119.db2.gz AAQVLJFBDYPXJE-RNFRBKRXSA-N 0 0 188.296 0.635 10 0 ACAERN C[C@H]1C[C@@H](CNC(N)=S)CCO1 306798039 345622135 /nfs/dbraw/zinc/62/21/35/345622135.db2.gz AAQVLJFBDYPXJE-BQBZGAKWSA-N 0 0 188.296 0.635 10 0 ACAERN C[C@H]1C[C@H](CNC(N)=S)CCO1 306798042 345622142 /nfs/dbraw/zinc/62/21/42/345622142.db2.gz AAQVLJFBDYPXJE-NKWVEPMBSA-N 0 0 188.296 0.635 10 0 ACAERN C[C@@H]1C[C@@H](CNC(N)=S)CCO1 306798047 345622164 /nfs/dbraw/zinc/62/21/64/345622164.db2.gz AAQVLJFBDYPXJE-RQJHMYQMSA-N 0 0 188.296 0.635 10 0 ACAERN C[C@H]1CC[C@@H]1[NH2+]CC(=O)[O-] 306798547 345622235 /nfs/dbraw/zinc/62/22/35/345622235.db2.gz CRKQMJRFJCRTIR-WDSKDSINSA-N 0 0 143.186 0.459 10 0 ACAERN Nc1ncccc1[C@H]1CNC(=O)N1 306798587 345622258 /nfs/dbraw/zinc/62/22/58/345622258.db2.gz MATVNMWDJBAPFE-ZCFIWIBFSA-N 0 0 178.195 0.018 10 0 ACAERN C[C@H]1CC[C@H]1[NH2+]CC(=O)[O-] 306798523 345622286 /nfs/dbraw/zinc/62/22/86/345622286.db2.gz CRKQMJRFJCRTIR-NTSWFWBYSA-N 0 0 143.186 0.459 10 0 ACAERN CC(C)CC(=O)N1C[C@H](O)CO1 306798382 345622350 /nfs/dbraw/zinc/62/23/50/345622350.db2.gz CEUZSGGYQKMVQX-ZETCQYMHSA-N 0 0 173.212 0.167 10 0 ACAERN C[C@@H]1CC[C@H]1[NH2+]CC(=O)[O-] 306798537 345622374 /nfs/dbraw/zinc/62/23/74/345622374.db2.gz CRKQMJRFJCRTIR-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H]1CC[C@@H]1[NH2+]CC(=O)[O-] 306798545 345622394 /nfs/dbraw/zinc/62/23/94/345622394.db2.gz CRKQMJRFJCRTIR-RITPCOANSA-N 0 0 143.186 0.459 10 0 ACAERN Nc1nnc(-c2cccnn2)s1 306799468 345622525 /nfs/dbraw/zinc/62/25/25/345622525.db2.gz FWWNUOOWEFRXMW-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN C[C@H]1SCC[C@@H]1NC(=S)NN 306799869 345622614 /nfs/dbraw/zinc/62/26/14/345622614.db2.gz HAXHAFAADLTMKC-UHNVWZDZSA-N 0 0 191.325 0.218 10 0 ACAERN COC(=O)C=C(N)C(F)F 306799912 345622714 /nfs/dbraw/zinc/62/27/14/345622714.db2.gz HHKHQIVRBXBBMJ-IHWYPQMZSA-N 0 0 151.112 0.267 10 0 ACAERN C[C@@H]1SCC[C@@H]1NC(=S)NN 306799870 345622745 /nfs/dbraw/zinc/62/27/45/345622745.db2.gz HAXHAFAADLTMKC-WHFBIAKZSA-N 0 0 191.325 0.218 10 0 ACAERN CC(C)(C(N)=O)n1cc(Cl)cn1 306799668 345622764 /nfs/dbraw/zinc/62/27/64/345622764.db2.gz NGIPIYBYLQBDSH-UHFFFAOYSA-N 0 0 187.630 0.757 10 0 ACAERN c1cnc(NCc2cnns2)cn1 306799609 345622776 /nfs/dbraw/zinc/62/27/76/345622776.db2.gz NALXMGQDHYAKHR-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN C[C@@H]1SCC[C@H]1NC(=S)NN 306799867 345622805 /nfs/dbraw/zinc/62/28/05/345622805.db2.gz HAXHAFAADLTMKC-CRCLSJGQSA-N 0 0 191.325 0.218 10 0 ACAERN C[C@H]1SCC[C@H]1NC(=S)NN 306799868 345622856 /nfs/dbraw/zinc/62/28/56/345622856.db2.gz HAXHAFAADLTMKC-RFZPGFLSSA-N 0 0 191.325 0.218 10 0 ACAERN Cn1nnc(C(=O)C2(C)CC2)n1 306799220 345622876 /nfs/dbraw/zinc/62/28/76/345622876.db2.gz MROJZODUAQMRJK-UHFFFAOYSA-N 0 0 166.184 0.193 10 0 ACAERN C[C@H]1CC[C@H](c2n[nH]c(CO)n2)O1 306801035 345623044 /nfs/dbraw/zinc/62/30/44/345623044.db2.gz QDWMDHJYLBILQF-NTSWFWBYSA-N 0 0 183.211 0.537 10 0 ACAERN C[C@H]1CC[C@@H](c2n[nH]c(CO)n2)O1 306801038 345623103 /nfs/dbraw/zinc/62/31/03/345623103.db2.gz QDWMDHJYLBILQF-WDSKDSINSA-N 0 0 183.211 0.537 10 0 ACAERN C[C@@H]1CC[C@H](c2n[nH]c(CO)n2)O1 306801036 345623148 /nfs/dbraw/zinc/62/31/48/345623148.db2.gz QDWMDHJYLBILQF-PHDIDXHHSA-N 0 0 183.211 0.537 10 0 ACAERN O=C1CCNc2ncc(F)cc2N1 306800772 345623203 /nfs/dbraw/zinc/62/32/03/345623203.db2.gz PGXRMVYKCGKGSM-UHFFFAOYSA-N 0 0 181.170 0.975 10 0 ACAERN CN1CC(n2cccc2C=O)C1 306800836 345623241 /nfs/dbraw/zinc/62/32/41/345623241.db2.gz POISXPCZCLSOQE-UHFFFAOYSA-N 0 0 164.208 0.787 10 0 ACAERN CCOc1nc2cc(N)cnc2[nH]1 306801000 345623350 /nfs/dbraw/zinc/62/33/50/345623350.db2.gz QBCNSOXMDOKMQU-UHFFFAOYSA-N 0 0 178.195 0.939 10 0 ACAERN CC(F)(F)C(=O)N[C@H]1CCCOC1 306801015 345623441 /nfs/dbraw/zinc/62/34/41/345623441.db2.gz QDDGNVLDAWULRS-LURJTMIESA-N 0 0 193.193 0.937 10 0 ACAERN C[C@@H]1CC[C@@H](c2n[nH]c(CO)n2)O1 306801037 345623527 /nfs/dbraw/zinc/62/35/27/345623527.db2.gz QDWMDHJYLBILQF-RITPCOANSA-N 0 0 183.211 0.537 10 0 ACAERN O=CNCC1CC(F)(F)C1 306801149 345623768 /nfs/dbraw/zinc/62/37/68/345623768.db2.gz QOFKIAAPNMMUDK-UHFFFAOYSA-N 0 0 149.140 0.778 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)[C@@]12CCCOC2 306802176 345623818 /nfs/dbraw/zinc/62/38/18/345623818.db2.gz TUEINOTZILVOHY-WEDXCCLWSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1cc(N2CC(O)C2)ccc1N 306801601 345623805 /nfs/dbraw/zinc/62/38/05/345623805.db2.gz RJSOPTHUCUMSHM-UHFFFAOYSA-N 0 0 178.235 0.758 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)NOC 306801963 345623912 /nfs/dbraw/zinc/62/39/12/345623912.db2.gz SKBKLGIKGZJHIN-NTSWFWBYSA-N 0 0 158.201 0.646 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@]12CCCOC2 306802174 345623923 /nfs/dbraw/zinc/62/39/23/345623923.db2.gz TUEINOTZILVOHY-NRPADANISA-N 0 0 183.251 0.938 10 0 ACAERN CC[C@@H]1C[C@@H]1NC(=O)NOC 306801965 345623942 /nfs/dbraw/zinc/62/39/42/345623942.db2.gz SKBKLGIKGZJHIN-RITPCOANSA-N 0 0 158.201 0.646 10 0 ACAERN Cc1nc(N)nc(NCC2(C)CC2)n1 306802218 345623993 /nfs/dbraw/zinc/62/39/93/345623993.db2.gz ADBBRECSKGDAPN-UHFFFAOYSA-N 0 0 193.254 0.974 10 0 ACAERN CCc1c[nH]c(N2CCOCC2)n1 306801081 345624028 /nfs/dbraw/zinc/62/40/28/345624028.db2.gz QHNPMLBCMPLHTB-UHFFFAOYSA-N 0 0 181.239 0.809 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)NOC 306801966 345624121 /nfs/dbraw/zinc/62/41/21/345624121.db2.gz SKBKLGIKGZJHIN-WDSKDSINSA-N 0 0 158.201 0.646 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)[C@]12CCCOC2 306802173 345624134 /nfs/dbraw/zinc/62/41/34/345624134.db2.gz TUEINOTZILVOHY-KHQFGBGNSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1ncc([C@@H](N)c2ncon2)s1 306802517 345624548 /nfs/dbraw/zinc/62/45/48/345624548.db2.gz UBSLTZXWVJLAFL-ZCFIWIBFSA-N 0 0 196.235 0.883 10 0 ACAERN CC(C)[C@@H]1OCC[C@H]1CNC(N)=O 306802696 345624278 /nfs/dbraw/zinc/62/42/78/345624278.db2.gz UKMQSCHDKPBIDA-YUMQZZPRSA-N 0 0 186.255 0.716 10 0 ACAERN CC(C)[C@@H]1OCC[C@@H]1CNC(N)=O 306802695 345624383 /nfs/dbraw/zinc/62/43/83/345624383.db2.gz UKMQSCHDKPBIDA-SFYZADRCSA-N 0 0 186.255 0.716 10 0 ACAERN Cc1ncc([C@H](N)c2ncon2)s1 306802516 345624457 /nfs/dbraw/zinc/62/44/57/345624457.db2.gz UBSLTZXWVJLAFL-LURJTMIESA-N 0 0 196.235 0.883 10 0 ACAERN CC(C)[C@H]1OCC[C@H]1CNC(N)=O 306802694 345624614 /nfs/dbraw/zinc/62/46/14/345624614.db2.gz UKMQSCHDKPBIDA-JGVFFNPUSA-N 0 0 186.255 0.716 10 0 ACAERN NC(=O)NC(=O)[C@@H]1CCCC1(F)F 306802452 345624618 /nfs/dbraw/zinc/62/46/18/345624618.db2.gz TWEKPRGRNCJPCU-BYPYZUCNSA-N 0 0 192.165 0.617 10 0 ACAERN NC(=O)NC(=O)[C@H]1CCCC1(F)F 306802453 345624637 /nfs/dbraw/zinc/62/46/37/345624637.db2.gz TWEKPRGRNCJPCU-SCSAIBSYSA-N 0 0 192.165 0.617 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H]1CC[C@H]1C 306803502 345624915 /nfs/dbraw/zinc/62/49/15/345624915.db2.gz ATFMTZIMFUJSPW-GJMOJQLCSA-N 0 0 168.240 0.563 10 0 ACAERN CCN1CC(Nc2nc(C)ns2)C1 306803871 345624951 /nfs/dbraw/zinc/62/49/51/345624951.db2.gz WNDGLTUFALVDKB-UHFFFAOYSA-N 0 0 198.295 0.963 10 0 ACAERN C[C@@H]1CC[C@@H]1N1C(=O)CN[C@H]1C 306803503 345624994 /nfs/dbraw/zinc/62/49/94/345624994.db2.gz ATFMTZIMFUJSPW-PRJMDXOYSA-N 0 0 168.240 0.563 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H]1CC[C@H]1C 306803501 345625009 /nfs/dbraw/zinc/62/50/09/345625009.db2.gz ATFMTZIMFUJSPW-CSMHCCOUSA-N 0 0 168.240 0.563 10 0 ACAERN NC(=O)NC[C@H]1C[C@H]2CC[C@@H]1O2 306803733 345625064 /nfs/dbraw/zinc/62/50/64/345625064.db2.gz WEBUJVGZRQRMTG-QYNIQEEDSA-N 0 0 170.212 0.222 10 0 ACAERN CC(C)(O)CC(=O)Nc1ncc[nH]1 306803213 345625067 /nfs/dbraw/zinc/62/50/67/345625067.db2.gz VOTZNAURIMVINO-UHFFFAOYSA-N 0 0 183.211 0.509 10 0 ACAERN C[C@@H]1CC[C@H]1N1C(=O)CN[C@H]1C 306803499 345625073 /nfs/dbraw/zinc/62/50/73/345625073.db2.gz ATFMTZIMFUJSPW-BWZBUEFSSA-N 0 0 168.240 0.563 10 0 ACAERN Cc1csc(Cn2nnnc2N)c1 306803909 345625102 /nfs/dbraw/zinc/62/51/02/345625102.db2.gz WQFUTQFCMLZCEW-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CCC1(n2nnnc2N)CCCC1 306804972 345625560 /nfs/dbraw/zinc/62/55/60/345625560.db2.gz ZESHIIRDCJMUAY-UHFFFAOYSA-N 0 0 181.243 0.935 10 0 ACAERN NC(=O)/C=C/c1ccc(C=O)cc1 306804732 345625611 /nfs/dbraw/zinc/62/56/11/345625611.db2.gz YNFBPGJTRPYIPD-AATRIKPKSA-N 0 0 175.187 0.998 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@H](F)C1 306805436 345626101 /nfs/dbraw/zinc/62/61/01/345626101.db2.gz AJNDWJAHRVUXTL-NTSWFWBYSA-N 0 0 176.191 0.738 10 0 ACAERN Nc1nc(-c2cncnc2)no1 306805860 345626128 /nfs/dbraw/zinc/62/61/28/345626128.db2.gz AXAHJAZBVRQPAY-UHFFFAOYSA-N 0 0 163.140 0.109 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@@H](F)C1 306805438 345626175 /nfs/dbraw/zinc/62/61/75/345626175.db2.gz AJNDWJAHRVUXTL-PHDIDXHHSA-N 0 0 176.191 0.738 10 0 ACAERN Cn1ncnc1-c1ncc[nH]c1=S 306805700 345626218 /nfs/dbraw/zinc/62/62/18/345626218.db2.gz ICXZUSSFMNQJGJ-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN CONC(=O)N[C@H]1CC[C@@H](F)C1 306805441 345626321 /nfs/dbraw/zinc/62/63/21/345626321.db2.gz AJNDWJAHRVUXTL-RITPCOANSA-N 0 0 176.191 0.738 10 0 ACAERN CC(C)N1CC(n2cc[nH]c2=O)C1 306806900 345626698 /nfs/dbraw/zinc/62/66/98/345626698.db2.gz LFPMCVJQLCZNJW-UHFFFAOYSA-N 0 0 181.239 0.442 10 0 ACAERN Cn1ncnc1C[C@](C)(O)C1CCC1 306807060 345626774 /nfs/dbraw/zinc/62/67/74/345626774.db2.gz LMGVWPNWBMXXIW-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN Cn1ncnc1C[C@@](C)(O)C1CCC1 306807061 345626822 /nfs/dbraw/zinc/62/68/22/345626822.db2.gz LMGVWPNWBMXXIW-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1ccnc1[C@H]1CC(=O)NC1(C)C 306806452 345626860 /nfs/dbraw/zinc/62/68/60/345626860.db2.gz JQQMBXYJTDKVFO-SSDOTTSWSA-N 0 0 193.250 0.802 10 0 ACAERN Cc1cc(-c2ncnn2C)nc(=O)[nH]1 306806424 345626910 /nfs/dbraw/zinc/62/69/10/345626910.db2.gz JNZLPWDJTFGJEQ-UHFFFAOYSA-N 0 0 191.194 0.286 10 0 ACAERN Cc1nnsc1CNC1CN(C)C1 306806688 345626920 /nfs/dbraw/zinc/62/69/20/345626920.db2.gz KOEZVVMOAMEQPH-UHFFFAOYSA-N 0 0 198.295 0.250 10 0 ACAERN Cn1ccnc1[C@@H]1CC(=O)NC1(C)C 306806453 345626938 /nfs/dbraw/zinc/62/69/38/345626938.db2.gz JQQMBXYJTDKVFO-ZETCQYMHSA-N 0 0 193.250 0.802 10 0 ACAERN C[S@](=O)N1CCC[C@@H](CO)CC1 306807231 345627242 /nfs/dbraw/zinc/62/72/42/345627242.db2.gz LQQBQPQQFYPEHL-PELKAZGASA-N 0 0 191.296 0.374 10 0 ACAERN C[S@](=O)N1CCC[C@H](CO)CC1 306807234 345627274 /nfs/dbraw/zinc/62/72/74/345627274.db2.gz LQQBQPQQFYPEHL-UFBFGSQYSA-N 0 0 191.296 0.374 10 0 ACAERN C[S@@](=O)N1CCC[C@@H](CO)CC1 306807232 345627313 /nfs/dbraw/zinc/62/73/13/345627313.db2.gz LQQBQPQQFYPEHL-PRHODGIISA-N 0 0 191.296 0.374 10 0 ACAERN C[S@@](=O)N1CCC[C@H](CO)CC1 306807233 345627316 /nfs/dbraw/zinc/62/73/16/345627316.db2.gz LQQBQPQQFYPEHL-QPUJVOFHSA-N 0 0 191.296 0.374 10 0 ACAERN CC(C)C[C@H]1C[C@H]1NC(=S)NN 306809698 345629026 /nfs/dbraw/zinc/62/90/26/345629026.db2.gz SIWGWGMPUZHPSC-NKWVEPMBSA-N 0 0 187.312 0.759 10 0 ACAERN CCc1c[nH]nc1N[S@@](C)=O 306807698 345627646 /nfs/dbraw/zinc/62/76/46/345627646.db2.gz NBKGXMRDKWGZFJ-LLVKDONJSA-N 0 0 173.241 0.678 10 0 ACAERN Cc1noc([N-]C2C[NH+](C)C2)n1 306808071 345627713 /nfs/dbraw/zinc/62/77/13/345627713.db2.gz OBBYFQKPMSEKAX-UHFFFAOYSA-N 0 0 168.200 0.104 10 0 ACAERN CC[S@@](=O)Nc1n[nH]c(C)c1N 306808394 345627722 /nfs/dbraw/zinc/62/77/22/345627722.db2.gz OYCAWBWBBTZPPN-GFCCVEGCSA-N 0 0 188.256 0.396 10 0 ACAERN C[S@@](=O)Nc1cc[nH]n1 306808064 345627765 /nfs/dbraw/zinc/62/77/65/345627765.db2.gz OAVYYKQDGKURJT-SECBINFHSA-N 0 0 145.187 0.115 10 0 ACAERN CCC[NH+]1CC([N-]c2nc(C)no2)C1 306808292 345627814 /nfs/dbraw/zinc/62/78/14/345627814.db2.gz ONXBVTAQCRIMCC-UHFFFAOYSA-N 0 0 196.254 0.884 10 0 ACAERN CC(C)[S@@](=O)Nc1ncc[nH]1 306808322 345627825 /nfs/dbraw/zinc/62/78/25/345627825.db2.gz ORJSDVRHEBMXNX-LLVKDONJSA-N 0 0 173.241 0.894 10 0 ACAERN C[S@](=O)Nc1cc[nH]n1 306808065 345627876 /nfs/dbraw/zinc/62/78/76/345627876.db2.gz OAVYYKQDGKURJT-VIFPVBQESA-N 0 0 145.187 0.115 10 0 ACAERN CCc1c[nH]nc1N[S@](C)=O 306807699 345627936 /nfs/dbraw/zinc/62/79/36/345627936.db2.gz NBKGXMRDKWGZFJ-NSHDSACASA-N 0 0 173.241 0.678 10 0 ACAERN CCCn1ccnc1[C@@H]1CC(=O)N1 306807811 345627964 /nfs/dbraw/zinc/62/79/64/345627964.db2.gz NGCMUNAXGGJLDX-ZETCQYMHSA-N 0 0 179.223 0.854 10 0 ACAERN CCCn1ccnc1[C@H]1CC(=O)N1 306807810 345627979 /nfs/dbraw/zinc/62/79/79/345627979.db2.gz NGCMUNAXGGJLDX-SSDOTTSWSA-N 0 0 179.223 0.854 10 0 ACAERN CC[S@](=O)Nc1n[nH]c(C)c1N 306808395 345627991 /nfs/dbraw/zinc/62/79/91/345627991.db2.gz OYCAWBWBBTZPPN-LBPRGKRZSA-N 0 0 188.256 0.396 10 0 ACAERN CC(C)[S@](=O)Nc1ncc[nH]1 306808323 345628021 /nfs/dbraw/zinc/62/80/21/345628021.db2.gz ORJSDVRHEBMXNX-NSHDSACASA-N 0 0 173.241 0.894 10 0 ACAERN C[C@@H]1[C@@H](C(N)=O)C1(F)F 306809283 345628284 /nfs/dbraw/zinc/62/82/84/345628284.db2.gz RMRQATOYKPZNER-GBXIJSLDSA-N 0 0 135.113 0.373 10 0 ACAERN C[C@@H]1[C@H](C(N)=O)C1(F)F 306809285 345628401 /nfs/dbraw/zinc/62/84/01/345628401.db2.gz RMRQATOYKPZNER-PWNYCUMCSA-N 0 0 135.113 0.373 10 0 ACAERN CC[S@](=O)N[C@@H]1CCCC[C@H]1O 306809111 345628222 /nfs/dbraw/zinc/62/82/22/345628222.db2.gz RBAFTXBIYCQUHR-RWYTXXIDSA-N 0 0 191.296 0.563 10 0 ACAERN CC[S@@](=O)N[C@@H]1CCCC[C@H]1O 306809109 345628232 /nfs/dbraw/zinc/62/82/32/345628232.db2.gz RBAFTXBIYCQUHR-DNSOKLHBSA-N 0 0 191.296 0.563 10 0 ACAERN C[C@H]1[C@@H](C(N)=O)C1(F)F 306809284 345628287 /nfs/dbraw/zinc/62/82/87/345628287.db2.gz RMRQATOYKPZNER-HRFVKAFMSA-N 0 0 135.113 0.373 10 0 ACAERN Cc1nc(NC2CN(C)C2)ccc1N 306808706 345628333 /nfs/dbraw/zinc/62/83/33/345628333.db2.gz PVXKIKBYPOQORX-UHFFFAOYSA-N 0 0 192.266 0.698 10 0 ACAERN C[C@H]1[C@H](C(N)=O)C1(F)F 306809286 345628368 /nfs/dbraw/zinc/62/83/68/345628368.db2.gz RMRQATOYKPZNER-STHAYSLISA-N 0 0 135.113 0.373 10 0 ACAERN CC[S@](=O)N[C@H]1CCCC[C@H]1O 306809112 345628516 /nfs/dbraw/zinc/62/85/16/345628516.db2.gz RBAFTXBIYCQUHR-SXMVTHIZSA-N 0 0 191.296 0.563 10 0 ACAERN CCN1CC(Nc2cc(=O)[nH]cn2)C1 306809078 345628526 /nfs/dbraw/zinc/62/85/26/345628526.db2.gz QYAMCZIIPOCAJG-UHFFFAOYSA-N 0 0 194.238 0.298 10 0 ACAERN CC[S@](=O)N[C@@H]1CCCC[C@@H]1O 306809110 345628674 /nfs/dbraw/zinc/62/86/74/345628674.db2.gz RBAFTXBIYCQUHR-LWINAJNOSA-N 0 0 191.296 0.563 10 0 ACAERN Cc1noc(CNC2CSC2)n1 306809952 345628970 /nfs/dbraw/zinc/62/89/70/345628970.db2.gz ATJJGWZHPLIPDM-UHFFFAOYSA-N 0 0 185.252 0.583 10 0 ACAERN CC(C)C[C@@H]1C[C@H]1NC(=S)NN 306809699 345629193 /nfs/dbraw/zinc/62/91/93/345629193.db2.gz SIWGWGMPUZHPSC-RNFRBKRXSA-N 0 0 187.312 0.759 10 0 ACAERN CC(C)C[C@H]1C[C@@H]1NC(=S)NN 306809697 345629273 /nfs/dbraw/zinc/62/92/73/345629273.db2.gz SIWGWGMPUZHPSC-BQBZGAKWSA-N 0 0 187.312 0.759 10 0 ACAERN CC(C)C[C@@H]1C[C@@H]1NC(=S)NN 306809700 345629294 /nfs/dbraw/zinc/62/92/94/345629294.db2.gz SIWGWGMPUZHPSC-RQJHMYQMSA-N 0 0 187.312 0.759 10 0 ACAERN C[C@@H](c1ncon1)N1CCC(=O)C1 306810145 345629564 /nfs/dbraw/zinc/62/95/64/345629564.db2.gz BAXRKKRYLQROKG-LURJTMIESA-N 0 0 181.195 0.405 10 0 ACAERN CC[S@](=O)N1CCCC[C@@H]1CO 306810229 345629582 /nfs/dbraw/zinc/62/95/82/345629582.db2.gz TZVWQHRSOJIKJX-PELKAZGASA-N 0 0 191.296 0.517 10 0 ACAERN CC[S@@](=O)N1CCCC[C@H]1CO 306810231 345629681 /nfs/dbraw/zinc/62/96/81/345629681.db2.gz TZVWQHRSOJIKJX-QPUJVOFHSA-N 0 0 191.296 0.517 10 0 ACAERN CC[S@](=O)N1CCCC[C@H]1CO 306810232 345629691 /nfs/dbraw/zinc/62/96/91/345629691.db2.gz TZVWQHRSOJIKJX-UFBFGSQYSA-N 0 0 191.296 0.517 10 0 ACAERN CCC[S@@](=O)N[C@@H](C)CO 306810578 345629736 /nfs/dbraw/zinc/62/97/36/345629736.db2.gz UTGVPVFYGGVCGB-QUBYGPBYSA-N 0 0 165.258 0.031 10 0 ACAERN CCn1ccnc1-c1ncc(N)cn1 306810777 345629776 /nfs/dbraw/zinc/62/97/76/345629776.db2.gz VFQBCYLJILLQRU-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN C[C@H](c1ncon1)N1CCC(=O)C1 306810146 345629800 /nfs/dbraw/zinc/62/98/00/345629800.db2.gz BAXRKKRYLQROKG-ZCFIWIBFSA-N 0 0 181.195 0.405 10 0 ACAERN CC[S@@](=O)N1CCCC[C@@H]1CO 306810230 345629820 /nfs/dbraw/zinc/62/98/20/345629820.db2.gz TZVWQHRSOJIKJX-PRHODGIISA-N 0 0 191.296 0.517 10 0 ACAERN CN1CC(NC(=O)NC2CCC2)C1 306810285 345629846 /nfs/dbraw/zinc/62/98/46/345629846.db2.gz UEOFSIVZLXOYNK-UHFFFAOYSA-N 0 0 183.255 0.152 10 0 ACAERN CCC[S@](=O)N[C@@H](C)CO 306810579 345629931 /nfs/dbraw/zinc/62/99/31/345629931.db2.gz UTGVPVFYGGVCGB-WKEGUHRASA-N 0 0 165.258 0.031 10 0 ACAERN COc1cccnc1NC1CN(C)C1 306811305 345630192 /nfs/dbraw/zinc/63/01/92/345630192.db2.gz WOYCFMUZWRXFAM-UHFFFAOYSA-N 0 0 193.250 0.816 10 0 ACAERN Cn1ccnc1C(=O)[C@@H]1CCC(=O)C1 306811325 345630225 /nfs/dbraw/zinc/63/02/25/345630225.db2.gz WPSOFAZBAOQXAM-SSDOTTSWSA-N 0 0 192.218 0.972 10 0 ACAERN Cc1n[nH]cc1CN[S@](C)=O 306811289 345630247 /nfs/dbraw/zinc/63/02/47/345630247.db2.gz WNSQZNWLWMOTKB-NSHDSACASA-N 0 0 173.241 0.101 10 0 ACAERN CC[S@@](=O)N1CC(O)(C(C)C)C1 306811168 345630252 /nfs/dbraw/zinc/63/02/52/345630252.db2.gz WDHMDLGILMDTFW-GFCCVEGCSA-N 0 0 191.296 0.373 10 0 ACAERN CC(F)(F)CCNC=O 306811521 345630271 /nfs/dbraw/zinc/63/02/71/345630271.db2.gz XFTIHARIWWKVLP-UHFFFAOYSA-N 0 0 137.129 0.778 10 0 ACAERN Cc1ccc(NC2CN(C)C2)nn1 306811178 345630273 /nfs/dbraw/zinc/63/02/73/345630273.db2.gz WEIYVWBPOCXHBD-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN C[S@](=O)Nc1cc(O)ccc1N 306811563 345630323 /nfs/dbraw/zinc/63/03/23/345630323.db2.gz XJCUIMPXEHZBJQ-LBPRGKRZSA-N 0 0 186.236 0.680 10 0 ACAERN CC[S@](=O)N1CC(O)(C(C)C)C1 306811169 345630327 /nfs/dbraw/zinc/63/03/27/345630327.db2.gz WDHMDLGILMDTFW-LBPRGKRZSA-N 0 0 191.296 0.373 10 0 ACAERN C[S@@](=O)Nc1cc(O)ccc1N 306811562 345630445 /nfs/dbraw/zinc/63/04/45/345630445.db2.gz XJCUIMPXEHZBJQ-GFCCVEGCSA-N 0 0 186.236 0.680 10 0 ACAERN Cc1n[nH]cc1CN[S@@](C)=O 306811288 345630522 /nfs/dbraw/zinc/63/05/22/345630522.db2.gz WNSQZNWLWMOTKB-LLVKDONJSA-N 0 0 173.241 0.101 10 0 ACAERN Cc1cocc1S(N)(=O)=O 306811054 345630574 /nfs/dbraw/zinc/63/05/74/345630574.db2.gz VYDPTLGOXPVPPP-UHFFFAOYSA-N 0 0 161.182 0.235 10 0 ACAERN CCC[S@](=O)N1CCCO1 306812322 345630852 /nfs/dbraw/zinc/63/08/52/345630852.db2.gz YVWYGXXJZJZYFM-JTQLQIEISA-N 0 0 163.242 0.697 10 0 ACAERN C[S@@](=O)Nc1ncc[nH]1 306812447 345630871 /nfs/dbraw/zinc/63/08/71/345630871.db2.gz ZGGDBYYANXSTPC-SECBINFHSA-N 0 0 145.187 0.115 10 0 ACAERN CC(C)[S@@](=O)Nc1nc[nH]n1 306812465 345630885 /nfs/dbraw/zinc/63/08/85/345630885.db2.gz ZHKMQWQUEDIPSP-LLVKDONJSA-N 0 0 174.229 0.289 10 0 ACAERN CC[S@@](=O)N1CCC[C@](C)(O)C1 306812493 345630895 /nfs/dbraw/zinc/63/08/95/345630895.db2.gz ZLIBTLUXUNGGSU-QPUJVOFHSA-N 0 0 191.296 0.517 10 0 ACAERN Cc1ccc(CNC(N)=S)nc1 306812945 345631184 /nfs/dbraw/zinc/63/11/84/345631184.db2.gz ALQNYUMEBBPVAE-UHFFFAOYSA-N 0 0 181.264 0.723 10 0 ACAERN COc1cc(F)cc(N)n1 306813245 345631326 /nfs/dbraw/zinc/63/13/26/345631326.db2.gz AELVDMFZUMRIHH-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN CCc1c[nH+]c(NN)nc1C 306813477 345631387 /nfs/dbraw/zinc/63/13/87/345631387.db2.gz AJXCOQKRMJXOEJ-UHFFFAOYSA-N 0 0 152.201 0.633 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@H](NN)c1ccc[nH]1 306813876 345631663 /nfs/dbraw/zinc/63/16/63/345631663.db2.gz CISYNKCPDPVIIG-NRPADANISA-N 0 0 195.266 0.944 10 0 ACAERN Cn1ncc([C@H](O)C2CCOCC2)n1 306814585 345631731 /nfs/dbraw/zinc/63/17/31/345631731.db2.gz CRRHENAEIOYSJL-SECBINFHSA-N 0 0 197.238 0.275 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@@H](NN)c1ccc[nH]1 306813887 345631733 /nfs/dbraw/zinc/63/17/33/345631733.db2.gz CISYNKCPDPVIIG-OYNCUSHFSA-N 0 0 195.266 0.944 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@H](NN)c1ccc[nH]1 306813918 345631750 /nfs/dbraw/zinc/63/17/50/345631750.db2.gz CISYNKCPDPVIIG-XKSSXDPKSA-N 0 0 195.266 0.944 10 0 ACAERN Cn1ncc([C@@H](O)C2CCOCC2)n1 306814586 345631848 /nfs/dbraw/zinc/63/18/48/345631848.db2.gz CRRHENAEIOYSJL-VIFPVBQESA-N 0 0 197.238 0.275 10 0 ACAERN CNC(=O)C1(c2cccnc2)CC1 306813591 345631964 /nfs/dbraw/zinc/63/19/64/345631964.db2.gz AUZZRLKXYPMTIV-UHFFFAOYSA-N 0 0 176.219 0.859 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@@H](NN)c1ccc[nH]1 306813894 345631996 /nfs/dbraw/zinc/63/19/96/345631996.db2.gz CISYNKCPDPVIIG-QXFUBDJGSA-N 0 0 195.266 0.944 10 0 ACAERN Cc1nnc([C@@H](C)NC(N)=S)[nH]1 306815307 345632288 /nfs/dbraw/zinc/63/22/88/345632288.db2.gz DGBRDBSYVRAFCI-GSVOUGTGSA-N 0 0 185.256 0.007 10 0 ACAERN CO[C@H](C)[C@H]1COC(=O)N1 306815728 345632298 /nfs/dbraw/zinc/63/22/98/345632298.db2.gz BTIXIEPEZPUAPR-RFZPGFLSSA-N 0 0 145.158 0.130 10 0 ACAERN CN(c1ccc(=O)[nH]n1)C1CCC1 306814796 345632362 /nfs/dbraw/zinc/63/23/62/345632362.db2.gz ATUXLEBPUUIAOL-UHFFFAOYSA-N 0 0 179.223 0.759 10 0 ACAERN Cn1nncc1[C@@H]1NCCS1 306815036 345632370 /nfs/dbraw/zinc/63/23/70/345632370.db2.gz CMPCCNDQYSWLET-ZCFIWIBFSA-N 0 0 170.241 0.150 10 0 ACAERN Cc1nnc([C@H](C)NC(N)=S)[nH]1 306815310 345632424 /nfs/dbraw/zinc/63/24/24/345632424.db2.gz DGBRDBSYVRAFCI-VKHMYHEASA-N 0 0 185.256 0.007 10 0 ACAERN Cn1nncc1[C@H]1NCCS1 306815034 345632427 /nfs/dbraw/zinc/63/24/27/345632427.db2.gz CMPCCNDQYSWLET-LURJTMIESA-N 0 0 170.241 0.150 10 0 ACAERN CO[C@@H](C)[C@H]1COC(=O)N1 306815726 345632438 /nfs/dbraw/zinc/63/24/38/345632438.db2.gz BTIXIEPEZPUAPR-CRCLSJGQSA-N 0 0 145.158 0.130 10 0 ACAERN Cn1ncnc1C(=O)c1ccccn1 306815608 345632474 /nfs/dbraw/zinc/63/24/74/345632474.db2.gz CVKBARZMHXRSRD-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN C[C@@]1(c2nc(CN)no2)C[C@H]1F 306816720 345632855 /nfs/dbraw/zinc/63/28/55/345632855.db2.gz BGSRQRCDRHGQLQ-CLZZGJSISA-N 0 0 171.175 0.528 10 0 ACAERN CO[C@@H](C)[C@@H]1COC(=O)N1 306816598 345632802 /nfs/dbraw/zinc/63/28/02/345632802.db2.gz BTIXIEPEZPUAPR-WHFBIAKZSA-N 0 0 145.158 0.130 10 0 ACAERN C[C@@]1(c2nc(CN)no2)C[C@@H]1F 306816748 345632871 /nfs/dbraw/zinc/63/28/71/345632871.db2.gz BGSRQRCDRHGQLQ-MHTLYPKNSA-N 0 0 171.175 0.528 10 0 ACAERN CO[C@H](C)[C@@H]1COC(=O)N1 306816597 345632937 /nfs/dbraw/zinc/63/29/37/345632937.db2.gz BTIXIEPEZPUAPR-UHNVWZDZSA-N 0 0 145.158 0.130 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CCOC[C@H]1OC 306815826 345632944 /nfs/dbraw/zinc/63/29/44/345632944.db2.gz BBDWBMWUUCIJLN-HUGTUPKYSA-N 0 0 199.250 0.483 10 0 ACAERN C[C@]1(c2nc(CN)no2)C[C@@H]1F 306816743 345632947 /nfs/dbraw/zinc/63/29/47/345632947.db2.gz BGSRQRCDRHGQLQ-FFWSUHOLSA-N 0 0 171.175 0.528 10 0 ACAERN CCNC(=O)[C@H](O)C(C)C 306815989 345632952 /nfs/dbraw/zinc/63/29/52/345632952.db2.gz BWQSVKXWSAKCTE-ZCFIWIBFSA-N 0 0 145.202 0.139 10 0 ACAERN CCNC(=O)N[C@H]1CC[C@@H](O)C1 306816622 345632955 /nfs/dbraw/zinc/63/29/55/345632955.db2.gz BFYGBNVMQQYNSI-NKWVEPMBSA-N 0 0 172.228 0.219 10 0 ACAERN C[C@]1(c2nc(CN)no2)C[C@H]1F 306816732 345632988 /nfs/dbraw/zinc/63/29/88/345632988.db2.gz BGSRQRCDRHGQLQ-FBCQKBJTSA-N 0 0 171.175 0.528 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CCOC[C@@H]1OC 306815822 345633027 /nfs/dbraw/zinc/63/30/27/345633027.db2.gz BBDWBMWUUCIJLN-BKIAHZASSA-N 0 0 199.250 0.483 10 0 ACAERN CCCn1ncnc1[C@@H](C)O 306817957 345633216 /nfs/dbraw/zinc/63/32/16/345633216.db2.gz CQHOSEOQWGFHME-ZCFIWIBFSA-N 0 0 155.201 0.741 10 0 ACAERN Nc1c(Cl)cncc1CO 306817798 345633268 /nfs/dbraw/zinc/63/32/68/345633268.db2.gz BNCPDCDZOAILAU-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN Cc1cnn(C)c1-c1nccnc1N 306817430 345633523 /nfs/dbraw/zinc/63/35/23/345633523.db2.gz DUUSSXCRQQDPCU-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCCn1ncnc1[C@H](C)O 306817956 345633536 /nfs/dbraw/zinc/63/35/36/345633536.db2.gz CQHOSEOQWGFHME-LURJTMIESA-N 0 0 155.201 0.741 10 0 ACAERN O=C1CC(=O)CC(C2(O)CC2)C1 306816799 345633618 /nfs/dbraw/zinc/63/36/18/345633618.db2.gz BYDTVCQTROJOKS-UHFFFAOYSA-N 0 0 168.192 0.450 10 0 ACAERN O=C1CC[C@H](CNc2cnns2)N1 306818797 345633710 /nfs/dbraw/zinc/63/37/10/345633710.db2.gz KHCDDMUKKWQXIM-RXMQYKEDSA-N 0 0 198.251 0.229 10 0 ACAERN NN[C@H](c1ccncc1)c1ccc[nH]1 306818458 345633767 /nfs/dbraw/zinc/63/37/67/345633767.db2.gz FNKLZSSPWRGGLJ-SNVBAGLBSA-N 0 0 188.234 0.962 10 0 ACAERN CC(=O)CCc1nncn1C 306818349 345633772 /nfs/dbraw/zinc/63/37/72/345633772.db2.gz BUPKRKGGUHAMRD-UHFFFAOYSA-N 0 0 153.185 0.337 10 0 ACAERN Cn1ncc(Cl)c1[C@H]1CC(=O)N1 306818677 345633839 /nfs/dbraw/zinc/63/38/39/345633839.db2.gz CBCCONWRRDRFTK-RXMQYKEDSA-N 0 0 185.614 0.635 10 0 ACAERN O=C1CC[C@@H](CNc2cnns2)N1 306818808 345633859 /nfs/dbraw/zinc/63/38/59/345633859.db2.gz KHCDDMUKKWQXIM-YFKPBYRVSA-N 0 0 198.251 0.229 10 0 ACAERN Cn1ncc(Cl)c1[C@@H]1CC(=O)N1 306818678 345633889 /nfs/dbraw/zinc/63/38/89/345633889.db2.gz CBCCONWRRDRFTK-YFKPBYRVSA-N 0 0 185.614 0.635 10 0 ACAERN NN[C@@H](c1ccncc1)c1ccc[nH]1 306818457 345633985 /nfs/dbraw/zinc/63/39/85/345633985.db2.gz FNKLZSSPWRGGLJ-JTQLQIEISA-N 0 0 188.234 0.962 10 0 ACAERN Cc1nc(C(=O)c2cnnn2C)co1 306819478 345634253 /nfs/dbraw/zinc/63/42/53/345634253.db2.gz GZRDPJCMAPJVCD-UHFFFAOYSA-N 0 0 192.178 0.343 10 0 ACAERN COc1ccc(N2C[C@@H](O)CO2)nc1 306818869 345634258 /nfs/dbraw/zinc/63/42/58/345634258.db2.gz FYPPRXCJSZXLRN-SSDOTTSWSA-N 0 0 196.206 0.203 10 0 ACAERN CCNc1cc(NCCF)nc(N)n1 306818870 345634272 /nfs/dbraw/zinc/63/42/72/345634272.db2.gz KIFVSWYULJXDHJ-UHFFFAOYSA-N 0 0 199.233 0.872 10 0 ACAERN COc1ccc(N2C[C@H](O)CO2)nc1 306818871 345634340 /nfs/dbraw/zinc/63/43/40/345634340.db2.gz FYPPRXCJSZXLRN-ZETCQYMHSA-N 0 0 196.206 0.203 10 0 ACAERN COCC(=O)N[C@H]1COC(C)(C)C1 306819510 345634842 /nfs/dbraw/zinc/63/48/42/345634842.db2.gz LHGOARBUUSACFQ-SSDOTTSWSA-N 0 0 187.239 0.317 10 0 ACAERN COCC(=O)N[C@@H]1COC(C)(C)C1 306819512 345634844 /nfs/dbraw/zinc/63/48/44/345634844.db2.gz LHGOARBUUSACFQ-ZETCQYMHSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H]1NC(=O)C[C@@H]1c1ccn(C)n1 306819576 345634846 /nfs/dbraw/zinc/63/48/46/345634846.db2.gz CTSCAXLRNRZNHU-RQJHMYQMSA-N 0 0 179.223 0.412 10 0 ACAERN Cn1cc(-c2n[nH]c(C3CC3)n2)nn1 306820046 345634867 /nfs/dbraw/zinc/63/48/67/345634867.db2.gz IKNIQVFCDFUTAT-UHFFFAOYSA-N 0 0 190.210 0.478 10 0 ACAERN CC(C)n1ncnc1C(=O)C1(N)CC1 306820028 345634871 /nfs/dbraw/zinc/63/48/71/345634871.db2.gz IGIOPBGMVCICCX-UHFFFAOYSA-N 0 0 194.238 0.533 10 0 ACAERN C[C@H](Nc1ccc(N)nn1)[C@@H](C)O 306819783 345634874 /nfs/dbraw/zinc/63/48/74/345634874.db2.gz DBOSCNJPNAGREY-NTSWFWBYSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H](C1CC1)N1C(=O)N[C@H](C)C1=O 306820031 345634898 /nfs/dbraw/zinc/63/48/98/345634898.db2.gz IGWZKOBRRVVJDK-RITPCOANSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ccc(N)nn1 306819786 345634914 /nfs/dbraw/zinc/63/49/14/345634914.db2.gz DBOSCNJPNAGREY-WDSKDSINSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ccc(N)nn1 306819785 345634966 /nfs/dbraw/zinc/63/49/66/345634966.db2.gz DBOSCNJPNAGREY-RITPCOANSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1ccn(C)n1 306819572 345634984 /nfs/dbraw/zinc/63/49/84/345634984.db2.gz CTSCAXLRNRZNHU-BQBZGAKWSA-N 0 0 179.223 0.412 10 0 ACAERN C[C@H]1NC(=O)C[C@H]1c1ccn(C)n1 306819575 345634989 /nfs/dbraw/zinc/63/49/89/345634989.db2.gz CTSCAXLRNRZNHU-RNFRBKRXSA-N 0 0 179.223 0.412 10 0 ACAERN C[C@H]1NC(=O)N([C@H](C)C2CC2)C1=O 306820030 345635052 /nfs/dbraw/zinc/63/50/52/345635052.db2.gz IGWZKOBRRVVJDK-PHDIDXHHSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ccc(N)nn1 306819784 345635065 /nfs/dbraw/zinc/63/50/65/345635065.db2.gz DBOSCNJPNAGREY-PHDIDXHHSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1ccn(C)n1 306819574 345635112 /nfs/dbraw/zinc/63/51/12/345635112.db2.gz CTSCAXLRNRZNHU-NKWVEPMBSA-N 0 0 179.223 0.412 10 0 ACAERN Cc1nc(CN2C[C@H](O)CO2)oc1C 306819739 345635115 /nfs/dbraw/zinc/63/51/15/345635115.db2.gz HSQCCAFKUZZLII-QMMMGPOBSA-N 0 0 198.222 0.400 10 0 ACAERN c1c[nH]c(N2CCCOCC2)n1 306820093 345635124 /nfs/dbraw/zinc/63/51/24/345635124.db2.gz DHAJOGXDPCAMPL-UHFFFAOYSA-N 0 0 167.212 0.636 10 0 ACAERN CC1(C)CC2(C1)NC(=S)NC2=O 306820696 345635892 /nfs/dbraw/zinc/63/58/92/345635892.db2.gz DSSRHENXPJINAU-UHFFFAOYSA-N 0 0 184.264 0.961 10 0 ACAERN Cc1ncc(C(=O)c2ncc[nH]2)n1C 306821458 345636263 /nfs/dbraw/zinc/63/62/63/345636263.db2.gz KNYLUVFTHAUMRB-UHFFFAOYSA-N 0 0 190.206 0.683 10 0 ACAERN C[C@@H](N)c1ncc(-c2cn(C)nn2)o1 306821451 345636319 /nfs/dbraw/zinc/63/63/19/345636319.db2.gz KNCMJUPZOVONGT-RXMQYKEDSA-N 0 0 193.210 0.490 10 0 ACAERN C[C@H](N)c1ncc(-c2cn(C)nn2)o1 306821452 345636430 /nfs/dbraw/zinc/63/64/30/345636430.db2.gz KNCMJUPZOVONGT-YFKPBYRVSA-N 0 0 193.210 0.490 10 0 ACAERN CC(=O)NOCc1cnc(C)cn1 306821816 345636499 /nfs/dbraw/zinc/63/64/99/345636499.db2.gz LCHFNONFMGXBIP-UHFFFAOYSA-N 0 0 181.195 0.353 10 0 ACAERN O=C1CCOCCN1C[C@@H](O)C1CC1 306822080 345636702 /nfs/dbraw/zinc/63/67/02/345636702.db2.gz MNSJCENKRBYULB-SECBINFHSA-N 0 0 199.250 0.006 10 0 ACAERN O=C1CCOCCN1C[C@H](O)C1CC1 306822081 345637037 /nfs/dbraw/zinc/63/70/37/345637037.db2.gz MNSJCENKRBYULB-VIFPVBQESA-N 0 0 199.250 0.006 10 0 ACAERN Cn1cc([C@H](O)C2=CCCCO2)nn1 306822018 345637054 /nfs/dbraw/zinc/63/70/54/345637054.db2.gz LZYZNQYLWBATBM-VIFPVBQESA-N 0 0 195.222 0.543 10 0 ACAERN Cn1cc([C@@H](O)C2=CCCCO2)nn1 306822017 345637143 /nfs/dbraw/zinc/63/71/43/345637143.db2.gz LZYZNQYLWBATBM-SECBINFHSA-N 0 0 195.222 0.543 10 0 ACAERN CCn1ncnc1[C@H](N)c1ccoc1 306823033 345637190 /nfs/dbraw/zinc/63/71/90/345637190.db2.gz OVSLXOYZMBNMSL-MRVPVSSYSA-N 0 0 192.222 0.939 10 0 ACAERN Cc1nc([C@H](N)c2ccnn2C)co1 306822989 345637193 /nfs/dbraw/zinc/63/71/93/345637193.db2.gz ONCDNISECSYXSR-VIFPVBQESA-N 0 0 192.222 0.765 10 0 ACAERN C[C@@H]1CCO[C@H]1C(=O)c1ncnn1C 306823204 345637218 /nfs/dbraw/zinc/63/72/18/345637218.db2.gz PGMCYFJVXXBIEE-HTRCEHHLSA-N 0 0 195.222 0.423 10 0 ACAERN CC(C)(C)NC(=O)[C@@H]1[C@H]2CCO[C@H]21 306823156 345637227 /nfs/dbraw/zinc/63/72/27/345637227.db2.gz PAEJQUKFQNRNCR-BWZBUEFSSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H]1CCO[C@@H]1C(=O)c1ncnn1C 306823207 345637266 /nfs/dbraw/zinc/63/72/66/345637266.db2.gz PGMCYFJVXXBIEE-XPUUQOCRSA-N 0 0 195.222 0.423 10 0 ACAERN COc1cc(C(=O)[C@@H](C)N)sn1 306822653 345637313 /nfs/dbraw/zinc/63/73/13/345637313.db2.gz NQHWWBSSXLFGFB-SCSAIBSYSA-N 0 0 186.236 0.682 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)c1ncnn1C 306823206 345637341 /nfs/dbraw/zinc/63/73/41/345637341.db2.gz PGMCYFJVXXBIEE-SVRRBLITSA-N 0 0 195.222 0.423 10 0 ACAERN CNc1nccc(N2CCC2)n1 306822803 345637387 /nfs/dbraw/zinc/63/73/87/345637387.db2.gz ROEJHDDXFWBWNN-UHFFFAOYSA-N 0 0 164.212 0.728 10 0 ACAERN CC1(C)CCN(CCC(N)=O)C(=O)C1 306823202 345637411 /nfs/dbraw/zinc/63/74/11/345637411.db2.gz PGAKAKUSQMPYHK-UHFFFAOYSA-N 0 0 198.266 0.510 10 0 ACAERN CC(C)OC(=O)c1cncnc1N 306822963 345637442 /nfs/dbraw/zinc/63/74/42/345637442.db2.gz OHIGMQQXWZGNGM-UHFFFAOYSA-N 0 0 181.195 0.624 10 0 ACAERN Cc1cc(N)cnc1-c1ncnn1C 306823196 345637469 /nfs/dbraw/zinc/63/74/69/345637469.db2.gz PFAQZXTZAQPBIW-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1nc([C@@H](N)c2ccnn2C)co1 306822988 345637480 /nfs/dbraw/zinc/63/74/80/345637480.db2.gz ONCDNISECSYXSR-SECBINFHSA-N 0 0 192.222 0.765 10 0 ACAERN CC(C)(C)NC(=O)[C@@H]1[C@@H]2CCO[C@@H]21 306823158 345637489 /nfs/dbraw/zinc/63/74/89/345637489.db2.gz PAEJQUKFQNRNCR-RNJXMRFFSA-N 0 0 183.251 0.936 10 0 ACAERN CCc1cc(NN)ccn1 306822842 345637494 /nfs/dbraw/zinc/63/74/94/345637494.db2.gz RRXYHSRBSSVGIF-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)c1ncnn1C 306823205 345637509 /nfs/dbraw/zinc/63/75/09/345637509.db2.gz PGMCYFJVXXBIEE-POYBYMJQSA-N 0 0 195.222 0.423 10 0 ACAERN COc1cc(C(=O)[C@H](C)N)sn1 306822652 345637614 /nfs/dbraw/zinc/63/76/14/345637614.db2.gz NQHWWBSSXLFGFB-BYPYZUCNSA-N 0 0 186.236 0.682 10 0 ACAERN CCn1ncnc1[C@@H](N)c1ccoc1 306823034 345637715 /nfs/dbraw/zinc/63/77/15/345637715.db2.gz OVSLXOYZMBNMSL-QMMMGPOBSA-N 0 0 192.222 0.939 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cn(C)cn1 306823622 345637998 /nfs/dbraw/zinc/63/79/98/345637998.db2.gz QYEAWAJZPFLQKU-NKWVEPMBSA-N 0 0 179.223 0.558 10 0 ACAERN Cc1cnn(C)c1[C@@H](O)[C@H]1CCOC1 306823581 345638095 /nfs/dbraw/zinc/63/80/95/345638095.db2.gz QOVBBUCPRNXYFE-WPRPVWTQSA-N 0 0 196.250 0.798 10 0 ACAERN CC(C)NC(=O)Cc1cncnc1 306823627 345638140 /nfs/dbraw/zinc/63/81/40/345638140.db2.gz QZNPTHXUYIRNBR-UHFFFAOYSA-N 0 0 179.223 0.544 10 0 ACAERN CCOc1cc(=O)c(Cl)nn1C 306823440 345638167 /nfs/dbraw/zinc/63/81/67/345638167.db2.gz QFVPWYJOMXMWBC-UHFFFAOYSA-N 0 0 188.614 0.832 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cn(C)cn1 306823621 345638206 /nfs/dbraw/zinc/63/82/06/345638206.db2.gz QYEAWAJZPFLQKU-BQBZGAKWSA-N 0 0 179.223 0.558 10 0 ACAERN Cc1cnn(C)c1[C@H](O)[C@H]1CCOC1 306823580 345638322 /nfs/dbraw/zinc/63/83/22/345638322.db2.gz QOVBBUCPRNXYFE-WCBMZHEXSA-N 0 0 196.250 0.798 10 0 ACAERN Cc1cnn(C)c1[C@@H](O)[C@@H]1CCOC1 306823579 345638327 /nfs/dbraw/zinc/63/83/27/345638327.db2.gz QOVBBUCPRNXYFE-SCZZXKLOSA-N 0 0 196.250 0.798 10 0 ACAERN Cc1cnn(C)c1[C@H](O)[C@@H]1CCOC1 306823578 345638380 /nfs/dbraw/zinc/63/83/80/345638380.db2.gz QOVBBUCPRNXYFE-PSASIEDQSA-N 0 0 196.250 0.798 10 0 ACAERN Nc1ccnc(N2CC[C@@H](F)C2)n1 306823959 345638785 /nfs/dbraw/zinc/63/87/85/345638785.db2.gz VBYSGDDYQPMYEE-ZCFIWIBFSA-N 0 0 182.202 0.607 10 0 ACAERN Cc1cnn(C)c1C(=O)c1ncc[nH]1 306824476 345638799 /nfs/dbraw/zinc/63/87/99/345638799.db2.gz UJNFSKWKLRMLPI-UHFFFAOYSA-N 0 0 190.206 0.683 10 0 ACAERN Cc1occc1C(=O)N1C[C@H](O)CO1 306824346 345638803 /nfs/dbraw/zinc/63/88/03/345638803.db2.gz TYEYNSYCLCIUJR-ZETCQYMHSA-N 0 0 197.190 0.336 10 0 ACAERN Cc1ncc(C(=O)[C@@H]2CCOC2)n1C 306824340 345638835 /nfs/dbraw/zinc/63/88/35/345638835.db2.gz TWJCURWWIQERGM-MRVPVSSYSA-N 0 0 194.234 0.948 10 0 ACAERN Cn1ncc(C(=O)Cc2ccco2)n1 306824438 345638881 /nfs/dbraw/zinc/63/88/81/345638881.db2.gz UCVWJSKHRWYYQY-UHFFFAOYSA-N 0 0 191.190 0.834 10 0 ACAERN Cc1ncc(C(=O)[C@H]2CCOC2)n1C 306824341 345638891 /nfs/dbraw/zinc/63/88/91/345638891.db2.gz TWJCURWWIQERGM-QMMMGPOBSA-N 0 0 194.234 0.948 10 0 ACAERN COCc1nc2c(N)ncnc2s1 306824324 345638904 /nfs/dbraw/zinc/63/89/04/345638904.db2.gz SYWHRCRXEWPYON-UHFFFAOYSA-N 0 0 196.235 0.815 10 0 ACAERN Cc1nc2c(=NN)nc[nH]c2s1 306824349 345638932 /nfs/dbraw/zinc/63/89/32/345638932.db2.gz TYGKNWRIZJZSJC-UHFFFAOYSA-N 0 0 181.224 0.680 10 0 ACAERN Nc1ccnc(N2CC[C@H](F)C2)n1 306823958 345638987 /nfs/dbraw/zinc/63/89/87/345638987.db2.gz VBYSGDDYQPMYEE-LURJTMIESA-N 0 0 182.202 0.607 10 0 ACAERN CC(C)N1CC(=O)N[C@]1(C)C1CC1 306825479 345639859 /nfs/dbraw/zinc/63/98/59/345639859.db2.gz XATBJWTVOPANIF-JTQLQIEISA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H](CNC(N)=O)c1ccncc1 306825650 345639998 /nfs/dbraw/zinc/63/99/98/345639998.db2.gz XRUOHXNDVSCWPX-ZETCQYMHSA-N 0 0 179.223 0.853 10 0 ACAERN Cc1cc(C(=O)N2C[C@H](O)CO2)co1 306825216 345640105 /nfs/dbraw/zinc/64/01/05/345640105.db2.gz WFTJGMFTCSQFCF-QMMMGPOBSA-N 0 0 197.190 0.336 10 0 ACAERN CC(C)N1CC(=O)N[C@@]1(C)C1CC1 306825480 345640141 /nfs/dbraw/zinc/64/01/41/345640141.db2.gz XATBJWTVOPANIF-SNVBAGLBSA-N 0 0 182.267 0.953 10 0 ACAERN Cn1cnc([C@H](N)c2ncccn2)c1 306825452 345640210 /nfs/dbraw/zinc/64/02/10/345640210.db2.gz WWIOIBBAAHCUID-QMMMGPOBSA-N 0 0 189.222 0.258 10 0 ACAERN Cn1cnc([C@@H](N)c2ncccn2)c1 306825451 345640228 /nfs/dbraw/zinc/64/02/28/345640228.db2.gz WWIOIBBAAHCUID-MRVPVSSYSA-N 0 0 189.222 0.258 10 0 ACAERN CCOC(=O)C(N)N=O 306825531 345640303 /nfs/dbraw/zinc/64/03/03/345640303.db2.gz XWRIXVYLBLNQDC-ONEGZZNKSA-N 0 0 132.119 0.433 10 0 ACAERN C[C@H](CNC(N)=O)c1ccncc1 306825649 345640326 /nfs/dbraw/zinc/64/03/26/345640326.db2.gz XRUOHXNDVSCWPX-SSDOTTSWSA-N 0 0 179.223 0.853 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ccnnc1 306825689 345640334 /nfs/dbraw/zinc/64/03/34/345640334.db2.gz XZTQLTJNXGSCRA-POYBYMJQSA-N 0 0 177.207 0.615 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@H]1CCOC1 306826209 345640486 /nfs/dbraw/zinc/64/04/86/345640486.db2.gz ZDVAPZHFYXPNCZ-VGMNWLOBSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@@H]1CCOC1 306826206 345640735 /nfs/dbraw/zinc/64/07/35/345640735.db2.gz ZDVAPZHFYXPNCZ-HLTSFMKQSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@@H]1CCOC1 306826208 345640890 /nfs/dbraw/zinc/64/08/90/345640890.db2.gz ZDVAPZHFYXPNCZ-IWSPIJDZSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@H]1CCOC1 306826207 345640907 /nfs/dbraw/zinc/64/09/07/345640907.db2.gz ZDVAPZHFYXPNCZ-HRDYMLBCSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1CC[N@H+](CC(=O)[O-])CCS1 306826776 345641199 /nfs/dbraw/zinc/64/11/99/345641199.db2.gz FZOLHYYWTLDEQN-ZETCQYMHSA-N 0 0 189.280 0.898 10 0 ACAERN CC[C@H](O)C(=O)c1ccc[nH]1 306826668 345641098 /nfs/dbraw/zinc/64/10/98/345641098.db2.gz CGNJBJWWYHDCHH-ZETCQYMHSA-N 0 0 153.181 0.968 10 0 ACAERN Cc1nnsc1[C@H]1CNC(=O)[C@H]1C 306826702 345641166 /nfs/dbraw/zinc/64/11/66/345641166.db2.gz ALBJDJRDAKTBMS-NJGYIYPDSA-N 0 0 197.263 0.696 10 0 ACAERN CNC(=O)N1C[C@@H](C)C[C@H](CO)C1 306826628 345641217 /nfs/dbraw/zinc/64/12/17/345641217.db2.gz BBGVLFJTNSXWFE-YUMQZZPRSA-N 0 0 186.255 0.276 10 0 ACAERN Cc1nnsc1[C@@H]1CNC(=O)[C@@H]1C 306826699 345641243 /nfs/dbraw/zinc/64/12/43/345641243.db2.gz ALBJDJRDAKTBMS-INEUFUBQSA-N 0 0 197.263 0.696 10 0 ACAERN CCn1ncnc1C(=O)[C@@H]1CCCO1 306826560 345641284 /nfs/dbraw/zinc/64/12/84/345641284.db2.gz ZWZGOTBHBGCHAI-ZETCQYMHSA-N 0 0 195.222 0.660 10 0 ACAERN Cc1nnsc1[C@H]1CNC(=O)[C@@H]1C 306826710 345641286 /nfs/dbraw/zinc/64/12/86/345641286.db2.gz ALBJDJRDAKTBMS-XINAWCOVSA-N 0 0 197.263 0.696 10 0 ACAERN CCn1ncnc1C(=O)[C@H]1CCCO1 306826559 345641309 /nfs/dbraw/zinc/64/13/09/345641309.db2.gz ZWZGOTBHBGCHAI-SSDOTTSWSA-N 0 0 195.222 0.660 10 0 ACAERN C[C@@H]1CC[N@H+](CC(=O)[O-])CCS1 306826775 345641312 /nfs/dbraw/zinc/64/13/12/345641312.db2.gz FZOLHYYWTLDEQN-SSDOTTSWSA-N 0 0 189.280 0.898 10 0 ACAERN CNC(=O)N1C[C@H](C)C[C@@H](CO)C1 306826619 345641381 /nfs/dbraw/zinc/64/13/81/345641381.db2.gz BBGVLFJTNSXWFE-HTQZYQBOSA-N 0 0 186.255 0.276 10 0 ACAERN O=CNCC1=CCCOC1 306826803 345641394 /nfs/dbraw/zinc/64/13/94/345641394.db2.gz GCVRKKAHPIDTAY-UHFFFAOYSA-N 0 0 141.170 0.079 10 0 ACAERN Cc1nnsc1[C@@H]1CNC(=O)[C@H]1C 306826706 345641421 /nfs/dbraw/zinc/64/14/21/345641421.db2.gz ALBJDJRDAKTBMS-UJURSFKZSA-N 0 0 197.263 0.696 10 0 ACAERN CNC(=O)N1C[C@@H](C)C[C@@H](CO)C1 306826622 345641427 /nfs/dbraw/zinc/64/14/27/345641427.db2.gz BBGVLFJTNSXWFE-JGVFFNPUSA-N 0 0 186.255 0.276 10 0 ACAERN CNC(=O)N1C[C@@H](CO)C[C@@H](C)C1 306826625 345641428 /nfs/dbraw/zinc/64/14/28/345641428.db2.gz BBGVLFJTNSXWFE-SFYZADRCSA-N 0 0 186.255 0.276 10 0 ACAERN CC[C@@H](O)C(=O)c1ccc[nH]1 306826665 345641453 /nfs/dbraw/zinc/64/14/53/345641453.db2.gz CGNJBJWWYHDCHH-SSDOTTSWSA-N 0 0 153.181 0.968 10 0 ACAERN Nc1cnc(Cn2ccnc2)nc1 306827006 345641868 /nfs/dbraw/zinc/64/18/68/345641868.db2.gz GLZQPHQMHSQQLT-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN CC(C)C1(N2CCNCC2=O)CC1 306827472 345641876 /nfs/dbraw/zinc/64/18/76/345641876.db2.gz HGKOJCMSHWGFAS-UHFFFAOYSA-N 0 0 182.267 0.607 10 0 ACAERN CC1(C)C(=O)N[C@H]1c1ccncn1 306827169 345641888 /nfs/dbraw/zinc/64/18/88/345641888.db2.gz CXVYJNWDUKGHCX-ZETCQYMHSA-N 0 0 177.207 0.674 10 0 ACAERN CC1(C)C(=O)N[C@@H]1c1ccncn1 306827168 345641921 /nfs/dbraw/zinc/64/19/21/345641921.db2.gz CXVYJNWDUKGHCX-SSDOTTSWSA-N 0 0 177.207 0.674 10 0 ACAERN N#CN1CCc2c[nH]nc2C1 306827299 345641959 /nfs/dbraw/zinc/64/19/59/345641959.db2.gz DBRKQUXUVCSXFH-UHFFFAOYSA-N 0 0 148.169 0.249 10 0 ACAERN COC(=O)Cc1ccnc(F)n1 306828530 345642555 /nfs/dbraw/zinc/64/25/55/345642555.db2.gz GAXISVDTWRQIQC-UHFFFAOYSA-N 0 0 170.143 0.331 10 0 ACAERN O=C(NC1CC1)N1CCCCN1 306828772 345642602 /nfs/dbraw/zinc/64/26/02/345642602.db2.gz GENUQCSOWANQMT-UHFFFAOYSA-N 0 0 169.228 0.459 10 0 ACAERN Cn1ccc(C[C@@H]2CCC(=O)N2)n1 306828412 345642746 /nfs/dbraw/zinc/64/27/46/345642746.db2.gz IMUVYSALZUECGV-ZETCQYMHSA-N 0 0 179.223 0.241 10 0 ACAERN Cn1ccc(C[C@H]2CCC(=O)N2)n1 306828411 345642756 /nfs/dbraw/zinc/64/27/56/345642756.db2.gz IMUVYSALZUECGV-SSDOTTSWSA-N 0 0 179.223 0.241 10 0 ACAERN Cc1c(NCC(C)(C)O)cnn1C 306828674 345642777 /nfs/dbraw/zinc/64/27/77/345642777.db2.gz ISAFNVVRPQIPCG-UHFFFAOYSA-N 0 0 183.255 0.911 10 0 ACAERN CCn1c([C@@H](C)OC)c(N)[nH]c1=O 306829507 345643111 /nfs/dbraw/zinc/64/31/11/345643111.db2.gz HTAHYJNYTUYDAF-RITPCOANSA-N 0 0 185.227 0.203 10 0 ACAERN NNC(=S)N[C@H]1CCCC1(F)F 306828845 345643128 /nfs/dbraw/zinc/64/31/28/345643128.db2.gz GLXRSEHJNIPXNG-BYPYZUCNSA-N 0 0 195.238 0.512 10 0 ACAERN CCn1c([C@@H](C)OC)c(N)[nH]c1=O 306829506 345643145 /nfs/dbraw/zinc/64/31/45/345643145.db2.gz HTAHYJNYTUYDAF-PHDIDXHHSA-N 0 0 185.227 0.203 10 0 ACAERN CC(C)(F)C(=O)N1CCC(=O)C1 306829483 345643168 /nfs/dbraw/zinc/64/31/68/345643168.db2.gz HRCHGTZAPBKZRJ-UHFFFAOYSA-N 0 0 173.187 0.536 10 0 ACAERN CC[C@@]1(C2CC2)COCC(=O)N1 306829583 345643177 /nfs/dbraw/zinc/64/31/77/345643177.db2.gz JYWJSUANZRGKAN-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@]1(Cn2cnc(N)n2)CCCO1 306829654 345643202 /nfs/dbraw/zinc/64/32/02/345643202.db2.gz HWNQXRJHVYSIJD-QMMMGPOBSA-N 0 0 182.227 0.429 10 0 ACAERN COC(=O)Cc1cncnc1F 306829307 345643238 /nfs/dbraw/zinc/64/32/38/345643238.db2.gz HIPBGGWJNLCKOK-UHFFFAOYSA-N 0 0 170.143 0.331 10 0 ACAERN CC(=O)CCN1CC(C)(O)C1 306829400 345643292 /nfs/dbraw/zinc/64/32/92/345643292.db2.gz JRWIHALWGMWPPB-UHFFFAOYSA-N 0 0 157.213 0.032 10 0 ACAERN CC[C@]1(C2CC2)COCC(=O)N1 306829582 345643324 /nfs/dbraw/zinc/64/33/24/345643324.db2.gz JYWJSUANZRGKAN-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1NC(=O)CC12CSC2 306829659 345643343 /nfs/dbraw/zinc/64/33/43/345643343.db2.gz HXDHFUJBEULVPQ-YFKPBYRVSA-N 0 0 157.238 0.628 10 0 ACAERN CCn1c([C@H](C)OC)c(N)[nH]c1=O 306829505 345643346 /nfs/dbraw/zinc/64/33/46/345643346.db2.gz HTAHYJNYTUYDAF-NTSWFWBYSA-N 0 0 185.227 0.203 10 0 ACAERN C[C@]1(Cn2cnc(N)n2)CCCO1 306829653 345643391 /nfs/dbraw/zinc/64/33/91/345643391.db2.gz HWNQXRJHVYSIJD-MRVPVSSYSA-N 0 0 182.227 0.429 10 0 ACAERN C[C@H]1NC(=O)CC12CSC2 306829658 345643412 /nfs/dbraw/zinc/64/34/12/345643412.db2.gz HXDHFUJBEULVPQ-RXMQYKEDSA-N 0 0 157.238 0.628 10 0 ACAERN NNC(=S)N[C@@H]1CCCC1(F)F 306828846 345643425 /nfs/dbraw/zinc/64/34/25/345643425.db2.gz GLXRSEHJNIPXNG-SCSAIBSYSA-N 0 0 195.238 0.512 10 0 ACAERN C[NH+]1CC(C[N-]C(=O)C(F)(F)F)C1 306829622 345643433 /nfs/dbraw/zinc/64/34/33/345643433.db2.gz KDBZUZROARLKRB-UHFFFAOYSA-N 0 0 196.172 0.227 10 0 ACAERN CCn1c([C@H](C)OC)c(N)[nH]c1=O 306829508 345643487 /nfs/dbraw/zinc/64/34/87/345643487.db2.gz HTAHYJNYTUYDAF-WDSKDSINSA-N 0 0 185.227 0.203 10 0 ACAERN COc1cc(F)c(OC)c(C(N)=O)c1 306829900 345643951 /nfs/dbraw/zinc/64/39/51/345643951.db2.gz IIWUVTXCHHDJKJ-UHFFFAOYSA-N 0 0 199.181 0.942 10 0 ACAERN CC(C)[S@@](=O)n1ccc(N)n1 306829877 345644015 /nfs/dbraw/zinc/64/40/15/345644015.db2.gz IHHLJTOAPSWBTH-LLVKDONJSA-N 0 0 173.241 0.386 10 0 ACAERN C[C@@H](NC1=NCCS1)c1ncon1 306829927 345644032 /nfs/dbraw/zinc/64/40/32/345644032.db2.gz IKVNSYAYPIDWPM-RXMQYKEDSA-N 0 0 198.251 0.823 10 0 ACAERN CC(C)[S@](=O)n1ccc(N)n1 306829878 345644034 /nfs/dbraw/zinc/64/40/34/345644034.db2.gz IHHLJTOAPSWBTH-NSHDSACASA-N 0 0 173.241 0.386 10 0 ACAERN NC(=O)NC(=O)C1CC(F)(F)C1 306830013 345644048 /nfs/dbraw/zinc/64/40/48/345644048.db2.gz KRRCNVDBFHQQNX-UHFFFAOYSA-N 0 0 178.138 0.227 10 0 ACAERN C[C@H](NC1=NCCS1)c1ncon1 306829928 345644208 /nfs/dbraw/zinc/64/42/08/345644208.db2.gz IKVNSYAYPIDWPM-YFKPBYRVSA-N 0 0 198.251 0.823 10 0 ACAERN C[C@H](O)C[C@H](C)c1cn(C)nn1 306831070 345644512 /nfs/dbraw/zinc/64/45/12/345644512.db2.gz JYSLCNTXPHUHBG-BQBZGAKWSA-N 0 0 169.228 0.690 10 0 ACAERN FC1(Cc2cnsn2)CNC1 306831204 345644514 /nfs/dbraw/zinc/64/45/14/345644514.db2.gz KAXMCVYBNMQMBR-UHFFFAOYSA-N 0 0 173.216 0.392 10 0 ACAERN CCC1(n2cnc(N)n2)CC1 306831573 345644611 /nfs/dbraw/zinc/64/46/11/345644611.db2.gz MSVKPOWMBBWBDY-UHFFFAOYSA-N 0 0 152.201 0.759 10 0 ACAERN Cn1ccc(C(=O)c2cn[nH]c2)n1 306831575 345644626 /nfs/dbraw/zinc/64/46/26/345644626.db2.gz KUSHIEBNBCSFDE-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN Nc1ncn(CC2=CCCOC2)n1 306831521 345644745 /nfs/dbraw/zinc/64/47/45/345644745.db2.gz MRQAETOGHZNIQR-UHFFFAOYSA-N 0 0 180.211 0.207 10 0 ACAERN Cc1cnn(Cc2nsc(N)n2)c1 306831670 345644764 /nfs/dbraw/zinc/64/47/64/345644764.db2.gz MTTOASOCAXQMMA-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN C[C@@H](O)C[C@@H](C)c1cn(C)nn1 306831073 345644809 /nfs/dbraw/zinc/64/48/09/345644809.db2.gz JYSLCNTXPHUHBG-RNFRBKRXSA-N 0 0 169.228 0.690 10 0 ACAERN C[C@@H](C[C@@H](C)O)c1cn(C)nn1 306831071 345644841 /nfs/dbraw/zinc/64/48/41/345644841.db2.gz JYSLCNTXPHUHBG-NKWVEPMBSA-N 0 0 169.228 0.690 10 0 ACAERN Cc1cc(N)cnc1N[S@@](C)=O 306832716 345645175 /nfs/dbraw/zinc/64/51/75/345645175.db2.gz OMPXJJVNTRNBJZ-GFCCVEGCSA-N 0 0 185.252 0.678 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1ncnc(N)n1 306831807 345645130 /nfs/dbraw/zinc/64/51/30/345645130.db2.gz LFMHSKYHGKHWTF-PHDIDXHHSA-N 0 0 179.227 0.664 10 0 ACAERN CC[C@H]1C[C@H]1Nc1ncnc(N)n1 306831805 345645152 /nfs/dbraw/zinc/64/51/52/345645152.db2.gz LFMHSKYHGKHWTF-NTSWFWBYSA-N 0 0 179.227 0.664 10 0 ACAERN CC(=O)C1CCN([S@@](C)=O)CC1 306832535 345645153 /nfs/dbraw/zinc/64/51/53/345645153.db2.gz OGUIBHOVKRYMDU-GFCCVEGCSA-N 0 0 189.280 0.581 10 0 ACAERN CC(=O)C1CCN([S@](C)=O)CC1 306832536 345645160 /nfs/dbraw/zinc/64/51/60/345645160.db2.gz OGUIBHOVKRYMDU-LBPRGKRZSA-N 0 0 189.280 0.581 10 0 ACAERN O=C1CCN([C@H]2C[C@@H]3C[C@@H]3C2)C1=O 306832360 345645165 /nfs/dbraw/zinc/64/51/65/345645165.db2.gz 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ACAERN C[C@H]1C[C@]2(COCC[NH2+]2)C[C@@H](C)O1 306843459 345652461 /nfs/dbraw/zinc/65/24/61/345652461.db2.gz CITWEFTXCNTVSR-MYJAWHEDSA-N 0 0 185.267 0.932 10 0 ACAERN CNC(=O)c1ncoc1C1CC1 306843344 345652562 /nfs/dbraw/zinc/65/25/62/345652562.db2.gz GGZGPQXTOGRXOM-UHFFFAOYSA-N 0 0 166.180 0.912 10 0 ACAERN C[C@@H](c1nccs1)n1cnc(N)n1 306843724 345652579 /nfs/dbraw/zinc/65/25/79/345652579.db2.gz DBLZFSZFKCHAQF-YFKPBYRVSA-N 0 0 195.251 0.926 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cc(=O)[nH]cn1 306844759 345652962 /nfs/dbraw/zinc/65/29/62/345652962.db2.gz HRNSVLKMZHIRNB-WDSKDSINSA-N 0 0 183.211 0.363 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1cc(=O)[nH]cn1 306844758 345652976 /nfs/dbraw/zinc/65/29/76/345652976.db2.gz HRNSVLKMZHIRNB-RITPCOANSA-N 0 0 183.211 0.363 10 0 ACAERN C[C@H](Nc1cc(=O)[nH]cn1)[C@@H](C)O 306844756 345653039 /nfs/dbraw/zinc/65/30/39/345653039.db2.gz HRNSVLKMZHIRNB-NTSWFWBYSA-N 0 0 183.211 0.363 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cc(=O)[nH]cn1 306844757 345653120 /nfs/dbraw/zinc/65/31/20/345653120.db2.gz HRNSVLKMZHIRNB-PHDIDXHHSA-N 0 0 183.211 0.363 10 0 ACAERN c1cc(NCc2cnns2)ncn1 306845747 345653480 /nfs/dbraw/zinc/65/34/80/345653480.db2.gz HFRJUJTUYVGGKI-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN C[C@@H](C1CC1)n1cnc(N)n1 306845853 345653563 /nfs/dbraw/zinc/65/35/63/345653563.db2.gz JFGHPTPBTXVCGB-YFKPBYRVSA-N 0 0 152.201 0.831 10 0 ACAERN C[C@H](C1CC1)n1cnc(N)n1 306845852 345653573 /nfs/dbraw/zinc/65/35/73/345653573.db2.gz JFGHPTPBTXVCGB-RXMQYKEDSA-N 0 0 152.201 0.831 10 0 ACAERN Cc1nnc([C@H](N)C(F)F)n1C 306845376 345653613 /nfs/dbraw/zinc/65/36/13/345653613.db2.gz GNZDZIXFULNTGR-SCSAIBSYSA-N 0 0 176.170 0.388 10 0 ACAERN C[C@@H]1NC(=O)[C@H]1C1CC1 306846070 345653624 /nfs/dbraw/zinc/65/36/24/345653624.db2.gz JPIMIRDQVGEJKN-UJURSFKZSA-N 0 0 125.171 0.531 10 0 ACAERN Cn1cc(C(=O)c2ccns2)nn1 306845216 345653652 /nfs/dbraw/zinc/65/36/52/345653652.db2.gz GIXHVPFECARLFI-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN C[C@H]1NC(=O)[C@H]1C1CC1 306846068 345653715 /nfs/dbraw/zinc/65/37/15/345653715.db2.gz JPIMIRDQVGEJKN-INEUFUBQSA-N 0 0 125.171 0.531 10 0 ACAERN Cc1nnc([C@@H](N)C(F)F)n1C 306845375 345653724 /nfs/dbraw/zinc/65/37/24/345653724.db2.gz GNZDZIXFULNTGR-BYPYZUCNSA-N 0 0 176.170 0.388 10 0 ACAERN Cn1cnnc1C(=O)[C@H]1CCSC1 306846945 345654011 /nfs/dbraw/zinc/65/40/11/345654011.db2.gz KPYBVTIDHLXKLY-LURJTMIESA-N 0 0 197.263 0.751 10 0 ACAERN Cn1nncc1[C@@H](N)C(C)(F)F 306846358 345654126 /nfs/dbraw/zinc/65/41/26/345654126.db2.gz JVLWEICWVXIYJW-RXMQYKEDSA-N 0 0 176.170 0.470 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1cc(F)ncn1 306846559 345654137 /nfs/dbraw/zinc/65/41/37/345654137.db2.gz KCEAGCZUZFGSKY-RITPCOANSA-N 0 0 185.202 0.797 10 0 ACAERN C[C@H]1NC(=O)[C@@H]1C1CC1 306846071 345654157 /nfs/dbraw/zinc/65/41/57/345654157.db2.gz JPIMIRDQVGEJKN-XINAWCOVSA-N 0 0 125.171 0.531 10 0 ACAERN Cn1nncc1[C@H](N)C(C)(F)F 306846359 345654222 /nfs/dbraw/zinc/65/42/22/345654222.db2.gz JVLWEICWVXIYJW-YFKPBYRVSA-N 0 0 176.170 0.470 10 0 ACAERN CC(C)(n1nnnc1N)C(F)(F)F 306846113 345654234 /nfs/dbraw/zinc/65/42/34/345654234.db2.gz JRSCFWJSOUNNIY-UHFFFAOYSA-N 0 0 195.148 0.553 10 0 ACAERN CN1C(=S)N=NC1N1C[C@H]2C[C@H]2C1 306846931 345654237 /nfs/dbraw/zinc/65/42/37/345654237.db2.gz KOUXWDNFDYAPAR-OLQVQODUSA-N 0 0 196.279 0.560 10 0 ACAERN Cn1cnnc1C(=O)[C@@H]1CCSC1 306846946 345654277 /nfs/dbraw/zinc/65/42/77/345654277.db2.gz KPYBVTIDHLXKLY-ZCFIWIBFSA-N 0 0 197.263 0.751 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cc(F)ncn1 306846560 345654280 /nfs/dbraw/zinc/65/42/80/345654280.db2.gz KCEAGCZUZFGSKY-WDSKDSINSA-N 0 0 185.202 0.797 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cc(F)ncn1 306846558 345654293 /nfs/dbraw/zinc/65/42/93/345654293.db2.gz KCEAGCZUZFGSKY-PHDIDXHHSA-N 0 0 185.202 0.797 10 0 ACAERN C[C@H](Nc1cc(F)ncn1)[C@@H](C)O 306846557 345654366 /nfs/dbraw/zinc/65/43/66/345654366.db2.gz KCEAGCZUZFGSKY-NTSWFWBYSA-N 0 0 185.202 0.797 10 0 ACAERN Cc1nocc1CN1CCNC1=O 306847253 345654683 /nfs/dbraw/zinc/65/46/83/345654683.db2.gz JQJGLTMWYIJSFI-UHFFFAOYSA-N 0 0 181.195 0.508 10 0 ACAERN Cn1ccnc1Nc1nnc(N)o1 306847525 345654967 /nfs/dbraw/zinc/65/49/67/345654967.db2.gz LKFIGVJICBTJOV-UHFFFAOYSA-N 0 0 180.171 0.129 10 0 ACAERN CNC(=O)[C@@H](C)n1cc(C(C)=O)cn1 306847767 345654972 /nfs/dbraw/zinc/65/49/72/345654972.db2.gz LTIAMDDRMIFXRE-ZCFIWIBFSA-N 0 0 195.222 0.393 10 0 ACAERN Cn1nccc1C(=O)c1ccc[nH]1 306847235 345655007 /nfs/dbraw/zinc/65/50/07/345655007.db2.gz JNXJNYRPOCWRMS-UHFFFAOYSA-N 0 0 175.191 0.979 10 0 ACAERN CNC(=O)[C@H](C)n1cc(C(C)=O)cn1 306847766 345655047 /nfs/dbraw/zinc/65/50/47/345655047.db2.gz LTIAMDDRMIFXRE-LURJTMIESA-N 0 0 195.222 0.393 10 0 ACAERN Cn1cnnc1-c1cnc(Cl)cn1 306848267 345655620 /nfs/dbraw/zinc/65/56/20/345655620.db2.gz LGGWTNOUENCQEC-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN CC1C[NH+](C/C=C/C(=O)[O-])C1 306848773 345655672 /nfs/dbraw/zinc/65/56/72/345655672.db2.gz MEGAFCCYCGKPOX-NSCUHMNNSA-N 0 0 155.197 0.579 10 0 ACAERN C[C@@H]1C[C@@H]([NH2+]CC(=O)[O-])[C@@H]1C 306849723 345655916 /nfs/dbraw/zinc/65/59/16/345655916.db2.gz OFZCKEKCSRDFGJ-FSDSQADBSA-N 0 0 157.213 0.705 10 0 ACAERN Cc1ccc([C@@H](C)NN)nc1 306849036 345656019 /nfs/dbraw/zinc/65/60/19/345656019.db2.gz MLUTUUAWZNIEJF-SSDOTTSWSA-N 0 0 151.213 0.914 10 0 ACAERN C[C@@H]1[C@@H]([NH2+]CC(=O)[O-])C[C@H]1C 306849725 345656033 /nfs/dbraw/zinc/65/60/33/345656033.db2.gz OFZCKEKCSRDFGJ-VQVTYTSYSA-N 0 0 157.213 0.705 10 0 ACAERN Cc1ccc([C@H](C)NN)nc1 306849037 345656140 /nfs/dbraw/zinc/65/61/40/345656140.db2.gz MLUTUUAWZNIEJF-ZETCQYMHSA-N 0 0 151.213 0.914 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1[NH2+]CC(=O)[O-] 306849722 345656209 /nfs/dbraw/zinc/65/62/09/345656209.db2.gz OFZCKEKCSRDFGJ-DSYKOEDSSA-N 0 0 157.213 0.705 10 0 ACAERN Nc1nc(-n2ccnc2)ncc1F 306849743 345656229 /nfs/dbraw/zinc/65/62/29/345656229.db2.gz OHDPKVKIUZJAMQ-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN C[C@@H]1C[C@H]([NH2+]CC(=O)[O-])[C@@H]1C 306849724 345656299 /nfs/dbraw/zinc/65/62/99/345656299.db2.gz OFZCKEKCSRDFGJ-QYNIQEEDSA-N 0 0 157.213 0.705 10 0 ACAERN Cc1nc(N)nc(N(C)C2CC2)n1 306849867 345656582 /nfs/dbraw/zinc/65/65/82/345656582.db2.gz NVPNRHXIZXJUEH-UHFFFAOYSA-N 0 0 179.227 0.361 10 0 ACAERN Cc1nc(C(=O)N2CC=CC2)n[nH]1 306849773 345656590 /nfs/dbraw/zinc/65/65/90/345656590.db2.gz OKCGBSLOJUEJDQ-UHFFFAOYSA-N 0 0 178.195 0.125 10 0 ACAERN NC(=S)N[C@H]1C[C@@H]2C[C@@H]2C1 306851151 345657298 /nfs/dbraw/zinc/65/72/98/345657298.db2.gz PXKWPYMHZLFSEY-FPFOFBBKSA-N 0 0 156.254 0.618 10 0 ACAERN O=C1CNCN1[C@@H]1CC12CCCC2 306851313 345657336 /nfs/dbraw/zinc/65/73/36/345657336.db2.gz QKQPNXBDWWWUHI-MRVPVSSYSA-N 0 0 180.251 0.708 10 0 ACAERN O=C1CNCN1[C@H]1CC12CCCC2 306851314 345657418 /nfs/dbraw/zinc/65/74/18/345657418.db2.gz QKQPNXBDWWWUHI-QMMMGPOBSA-N 0 0 180.251 0.708 10 0 ACAERN CNc1ncc(-c2cnnn2C)s1 306852429 345657886 /nfs/dbraw/zinc/65/78/86/345657886.db2.gz RWXLACRSTONMPR-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN CC(=O)N[C@H]1C[C@@H]1C(F)F 306851843 345657930 /nfs/dbraw/zinc/65/79/30/345657930.db2.gz REZNLNZQLDVIQU-WHFBIAKZSA-N 0 0 149.140 0.776 10 0 ACAERN Nc1cncc(N2C[C@H]3C[C@H]3C2)n1 306851448 345657955 /nfs/dbraw/zinc/65/79/55/345657955.db2.gz QMUJRENVNKQKFY-KNVOCYPGSA-N 0 0 176.223 0.515 10 0 ACAERN O=C1[N-]OC[C@@H]1[NH2+][C@@H]1CCC[C@@H]2C[C@@H]21 306851662 345658040 /nfs/dbraw/zinc/65/80/40/345658040.db2.gz QUOOZZUQEXTJBL-XAVMHZPKSA-N 0 0 196.250 0.195 10 0 ACAERN C[C@@H](c1ccncc1)N(C)N 306852766 345658475 /nfs/dbraw/zinc/65/84/75/345658475.db2.gz SGIYQRJWBAINMR-ZETCQYMHSA-N 0 0 151.213 0.948 10 0 ACAERN CC1(O)CN(C[C@H]2CCCC2=O)C1 306853740 345658585 /nfs/dbraw/zinc/65/85/85/345658585.db2.gz UFNASHRDHSOCBK-MRVPVSSYSA-N 0 0 183.251 0.422 10 0 ACAERN c1cnc(C2=NCCCN2)nc1 306852661 345658597 /nfs/dbraw/zinc/65/85/97/345658597.db2.gz SDTKEAXMUWYANK-UHFFFAOYSA-N 0 0 162.196 0.217 10 0 ACAERN Cc1nc(C(=O)c2nc[nH]n2)cs1 306854307 345659056 /nfs/dbraw/zinc/65/90/56/345659056.db2.gz UUFZTEGZPSDJSY-UHFFFAOYSA-N 0 0 194.219 0.801 10 0 ACAERN C[C@@H]1CCC[C@@H]([NH3+])[C@H]1C(=O)[O-] 306854646 345659083 /nfs/dbraw/zinc/65/90/83/345659083.db2.gz VDMMWBZMXKLCPH-QYNIQEEDSA-N 0 0 157.213 0.835 10 0 ACAERN Cn1cc(-c2cc(=S)[nH]cn2)nn1 306854213 345659354 /nfs/dbraw/zinc/65/93/54/345659354.db2.gz AFJONWXREGLGBJ-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN C[C@@H]1CCC[C@H]([NH3+])[C@H]1C(=O)[O-] 306854647 345659360 /nfs/dbraw/zinc/65/93/60/345659360.db2.gz VDMMWBZMXKLCPH-VQVTYTSYSA-N 0 0 157.213 0.835 10 0 ACAERN NC1=NC(=O)[C@@H](CC2CCCC2)O1 306855448 345659552 /nfs/dbraw/zinc/65/95/52/345659552.db2.gz VXYWJNPIOMYERU-SSDOTTSWSA-N 0 0 182.223 0.807 10 0 ACAERN C[C@@H](N[S@@](C)=O)c1ncc[nH]1 306854913 345659570 /nfs/dbraw/zinc/65/95/70/345659570.db2.gz VFVOJDBUBYZFJO-BLTYZCFWSA-N 0 0 173.241 0.354 10 0 ACAERN C[C@H](N[S@@](C)=O)c1ncc[nH]1 306854916 345659650 /nfs/dbraw/zinc/65/96/50/345659650.db2.gz VFVOJDBUBYZFJO-ULHQUTTKSA-N 0 0 173.241 0.354 10 0 ACAERN Nc1nnc([C@@H]2[C@H]3COC[C@H]32)o1 306855371 345659677 /nfs/dbraw/zinc/65/96/77/345659677.db2.gz VRHVPTRRENHJNX-SCDXWVJYSA-N 0 0 167.168 0.012 10 0 ACAERN C[C@@H](N[S@](C)=O)c1ncc[nH]1 306854915 345659680 /nfs/dbraw/zinc/65/96/80/345659680.db2.gz VFVOJDBUBYZFJO-GCXOYZPQSA-N 0 0 173.241 0.354 10 0 ACAERN NC1=NC(=O)[C@H](CC2CCCC2)O1 306855449 345659740 /nfs/dbraw/zinc/65/97/40/345659740.db2.gz VXYWJNPIOMYERU-ZETCQYMHSA-N 0 0 182.223 0.807 10 0 ACAERN CCC(=O)[C@@H]1[C@H]2COC[C@H]21 306855214 345659754 /nfs/dbraw/zinc/65/97/54/345659754.db2.gz VMMLSACCQOFKLA-BDINMYNLSA-N 0 0 140.182 0.858 10 0 ACAERN C[C@@H]1C(=O)N(C[C@@H]2CO2)[C@@H](C)[C@@H]1C 306856338 345660158 /nfs/dbraw/zinc/66/01/58/345660158.db2.gz XTXUBUDRWQLYSZ-RYPBNFRJSA-N 0 0 183.251 0.888 10 0 ACAERN C[C@@H]1C(=O)N(C[C@@H]2CO2)[C@H](C)[C@H]1C 306856337 345660165 /nfs/dbraw/zinc/66/01/65/345660165.db2.gz XTXUBUDRWQLYSZ-RBXMUDONSA-N 0 0 183.251 0.888 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]12CCO[C@H](C)C2 306855935 345660190 /nfs/dbraw/zinc/66/01/90/345660190.db2.gz XFZGUIPTLOVVSG-MRTMQBJTSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1c(N)cncc1CO 306856407 345660199 /nfs/dbraw/zinc/66/01/99/345660199.db2.gz XYGXILLFIBDLCX-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN Nc1ncccc1CC1(O)CSC1 306856360 345660219 /nfs/dbraw/zinc/66/02/19/345660219.db2.gz XVRNTBROUAZOEW-UHFFFAOYSA-N 0 0 196.275 0.684 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)CNC(=O)[C@@H]2C 306855934 345660226 /nfs/dbraw/zinc/66/02/26/345660226.db2.gz XFZGUIPTLOVVSG-KHQFGBGNSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C(=O)NC[C@]12CCO[C@H](C)C2 306855936 345660308 /nfs/dbraw/zinc/66/03/08/345660308.db2.gz XFZGUIPTLOVVSG-NQMVMOMDSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1cnc(S(N)(=O)=O)c(C)c1 306856582 345660371 /nfs/dbraw/zinc/66/03/71/345660371.db2.gz XEYANMORLSZYAQ-UHFFFAOYSA-N 0 0 186.236 0.346 10 0 ACAERN O=c1[nH]cc(Cn2cccc2)[nH]1 306856037 345660403 /nfs/dbraw/zinc/66/04/03/345660403.db2.gz WOKQQJLBEHOEFQ-UHFFFAOYSA-N 0 0 163.180 0.553 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)CNC(=O)[C@@H]2C 306855937 345660528 /nfs/dbraw/zinc/66/05/28/345660528.db2.gz XFZGUIPTLOVVSG-WEDXCCLWSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C(=O)N(C[C@@H]2CO2)[C@@H](C)[C@H]1C 306856339 345660589 /nfs/dbraw/zinc/66/05/89/345660589.db2.gz XTXUBUDRWQLYSZ-XSPKLOCKSA-N 0 0 183.251 0.888 10 0 ACAERN O=C1CCN(CC2=CCCOC2)C1 306857451 345660768 /nfs/dbraw/zinc/66/07/68/345660768.db2.gz YMMUBNUEQVMZSL-UHFFFAOYSA-N 0 0 181.235 0.608 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1ccn(C)n1 306857572 345660954 /nfs/dbraw/zinc/66/09/54/345660954.db2.gz ZZEOEOYNJAODQX-BQBZGAKWSA-N 0 0 179.223 0.270 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1ccn(C)n1 306857573 345661219 /nfs/dbraw/zinc/66/12/19/345661219.db2.gz ZZEOEOYNJAODQX-NKWVEPMBSA-N 0 0 179.223 0.270 10 0 ACAERN CC1(C)SC[C@@H]1N1CC(=O)CC1=O 306857903 345661525 /nfs/dbraw/zinc/66/15/25/345661525.db2.gz YWVMWEGNZZANSN-ZETCQYMHSA-N 0 0 199.275 0.682 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1ccn(C)n1 306857574 345661590 /nfs/dbraw/zinc/66/15/90/345661590.db2.gz ZZEOEOYNJAODQX-RNFRBKRXSA-N 0 0 179.223 0.270 10 0 ACAERN C[C@@H](CO)Sc1nc[nH]n1 306857682 345661596 /nfs/dbraw/zinc/66/15/96/345661596.db2.gz BGSWQZZLUFRROR-BYPYZUCNSA-N 0 0 159.214 0.278 10 0 ACAERN C[C@H](CO)Sc1nc[nH]n1 306857683 345661613 /nfs/dbraw/zinc/66/16/13/345661613.db2.gz BGSWQZZLUFRROR-SCSAIBSYSA-N 0 0 159.214 0.278 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1ccn(C)n1 306857575 345661621 /nfs/dbraw/zinc/66/16/21/345661621.db2.gz ZZEOEOYNJAODQX-RQJHMYQMSA-N 0 0 179.223 0.270 10 0 ACAERN CC1(C)SC[C@H]1N1CC(=O)CC1=O 306857902 345661669 /nfs/dbraw/zinc/66/16/69/345661669.db2.gz YWVMWEGNZZANSN-SSDOTTSWSA-N 0 0 199.275 0.682 10 0 ACAERN NNC(=S)N[C@@H]1CC12CCCC2 306858994 345662246 /nfs/dbraw/zinc/66/22/46/345662246.db2.gz CPJHJLHFOGNFGD-ZCFIWIBFSA-N 0 0 185.296 0.657 10 0 ACAERN NNC(=S)N[C@H]1CC12CCCC2 306858992 345662503 /nfs/dbraw/zinc/66/25/03/345662503.db2.gz CPJHJLHFOGNFGD-LURJTMIESA-N 0 0 185.296 0.657 10 0 ACAERN Cn1cnnc1C(=O)C(F)(F)Cl 306859114 345662805 /nfs/dbraw/zinc/66/28/05/345662805.db2.gz DVJOGZHPZPOXNJ-UHFFFAOYSA-N 0 0 195.556 0.829 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ncncc1N 306859261 345662838 /nfs/dbraw/zinc/66/28/38/345662838.db2.gz BLOXAKJDBRULPU-PHDIDXHHSA-N 0 0 182.227 0.240 10 0 ACAERN O=C1C[C@H](c2cncnc2)CN1 306859155 345662850 /nfs/dbraw/zinc/66/28/50/345662850.db2.gz CWZMMQFTHNEAFB-LURJTMIESA-N 0 0 163.180 0.080 10 0 ACAERN CCOc1nc(C(N)=O)co1 306859474 345662852 /nfs/dbraw/zinc/66/28/52/345662852.db2.gz CTOBQBZULTXTQO-UHFFFAOYSA-N 0 0 156.141 0.172 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ncncc1N 306859262 345662861 /nfs/dbraw/zinc/66/28/61/345662861.db2.gz BLOXAKJDBRULPU-RITPCOANSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H]1C[C@@H](NC2CC=CC2)C(=O)O1 306859181 345662949 /nfs/dbraw/zinc/66/29/49/345662949.db2.gz CXNPDRQCHKLZGN-VXNVDRBHSA-N 0 0 181.235 0.999 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ncncc1N 306859263 345662954 /nfs/dbraw/zinc/66/29/54/345662954.db2.gz BLOXAKJDBRULPU-WDSKDSINSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@H](Nc1ncncc1N)[C@@H](C)O 306859259 345662957 /nfs/dbraw/zinc/66/29/57/345662957.db2.gz BLOXAKJDBRULPU-NTSWFWBYSA-N 0 0 182.227 0.240 10 0 ACAERN O=C1C[C@@H](c2cncnc2)CN1 306859157 345663006 /nfs/dbraw/zinc/66/30/06/345663006.db2.gz CWZMMQFTHNEAFB-ZCFIWIBFSA-N 0 0 163.180 0.080 10 0 ACAERN C[C@@H]1C[C@H](NC2CC=CC2)C(=O)O1 306859175 345663058 /nfs/dbraw/zinc/66/30/58/345663058.db2.gz CXNPDRQCHKLZGN-APPZFPTMSA-N 0 0 181.235 0.999 10 0 ACAERN C[C@H]1C[C@@H](NC2CC=CC2)C(=O)O1 306859180 345663061 /nfs/dbraw/zinc/66/30/61/345663061.db2.gz CXNPDRQCHKLZGN-IONNQARKSA-N 0 0 181.235 0.999 10 0 ACAERN C[C@H]1C[C@H](NC2CC=CC2)C(=O)O1 306859177 345663065 /nfs/dbraw/zinc/66/30/65/345663065.db2.gz CXNPDRQCHKLZGN-CBAPKCEASA-N 0 0 181.235 0.999 10 0 ACAERN CCONC(=O)N1CC2(CCO2)C1 306860069 345663309 /nfs/dbraw/zinc/66/33/09/345663309.db2.gz DKGZZBFHVSJRBY-UHFFFAOYSA-N 0 0 186.211 0.122 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)c1ccc[nH]1 306859960 345663446 /nfs/dbraw/zinc/66/34/46/345663446.db2.gz DJVRTSHVDHYEAC-SSDOTTSWSA-N 0 0 178.195 0.402 10 0 ACAERN CCC(=O)CN1CCCN(C)C1=O 306859958 345663453 /nfs/dbraw/zinc/66/34/53/345663453.db2.gz DJQWDRAPJYDINU-UHFFFAOYSA-N 0 0 184.239 0.723 10 0 ACAERN OC1(c2ccc[nH]2)CSC1 306859802 345663583 /nfs/dbraw/zinc/66/35/83/345663583.db2.gz FHCVYTJMHGLQKO-UHFFFAOYSA-N 0 0 155.222 0.949 10 0 ACAERN Nc1n[nH]cc1[C@H](O)c1ccc[nH]1 306859961 345663595 /nfs/dbraw/zinc/66/35/95/345663595.db2.gz DJVRTSHVDHYEAC-ZETCQYMHSA-N 0 0 178.195 0.402 10 0 ACAERN CONC(=O)N1C[C@H](C)O[C@H](C)C1 306860153 345663604 /nfs/dbraw/zinc/66/36/04/345663604.db2.gz DMQWXYMVHJFJBH-KNVOCYPGSA-N 0 0 188.227 0.367 10 0 ACAERN Nc1cnc(CN2CCC2)cn1 306860217 345663607 /nfs/dbraw/zinc/66/36/07/345663607.db2.gz FUSDQRPGINWSOI-UHFFFAOYSA-N 0 0 164.212 0.265 10 0 ACAERN CCN1N=C(C)[C@H](F)C1=O 306860050 345663667 /nfs/dbraw/zinc/66/36/67/345663667.db2.gz DJKOKRGBYNFFGU-YFKPBYRVSA-N 0 0 144.149 0.563 10 0 ACAERN CCN1N=C(C)[C@@H](F)C1=O 306860049 345663686 /nfs/dbraw/zinc/66/36/86/345663686.db2.gz DJKOKRGBYNFFGU-RXMQYKEDSA-N 0 0 144.149 0.563 10 0 ACAERN CC1(C)C[C@@H](NC(=O)C(F)F)CO1 306860761 345664150 /nfs/dbraw/zinc/66/41/50/345664150.db2.gz GKFBERRGVMDEGR-RXMQYKEDSA-N 0 0 193.193 0.935 10 0 ACAERN CC1(C)C[C@H](NC(=O)C(F)F)CO1 306860762 345664157 /nfs/dbraw/zinc/66/41/57/345664157.db2.gz GKFBERRGVMDEGR-YFKPBYRVSA-N 0 0 193.193 0.935 10 0 ACAERN Cc1nc(CN2C[C@H](C)[C@@H](O)C2)co1 306861062 345664485 /nfs/dbraw/zinc/66/44/85/345664485.db2.gz FBQCRLOQAOCWJR-XVKPBYJWSA-N 0 0 196.250 0.796 10 0 ACAERN Cc1nc(CN2C[C@@H](O)[C@H](C)C2)co1 306861059 345664495 /nfs/dbraw/zinc/66/44/95/345664495.db2.gz FBQCRLOQAOCWJR-GMSGAONNSA-N 0 0 196.250 0.796 10 0 ACAERN Cc1nc(CN2C[C@@H](C)[C@@H](O)C2)co1 306861061 345664518 /nfs/dbraw/zinc/66/45/18/345664518.db2.gz FBQCRLOQAOCWJR-XCBNKYQSSA-N 0 0 196.250 0.796 10 0 ACAERN N#CNCCc1cnccn1 306861184 345664605 /nfs/dbraw/zinc/66/46/05/345664605.db2.gz FKBBTIVZPPJLGC-UHFFFAOYSA-N 0 0 148.169 0.090 10 0 ACAERN O=C1CCN(C(=O)C2CCC2)C1 306860995 345664682 /nfs/dbraw/zinc/66/46/82/345664682.db2.gz GUOMPMYPHBSYIS-UHFFFAOYSA-N 0 0 167.208 0.588 10 0 ACAERN c1cnc(NCc2cnns2)nc1 306860906 345664825 /nfs/dbraw/zinc/66/48/25/345664825.db2.gz FQGKLGRJCVAECT-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CC[C@@H](O)[C@@H](C)Nc1ccc(N)nn1 306862038 345664998 /nfs/dbraw/zinc/66/49/98/345664998.db2.gz FXQGMPMLXWOWQM-RNFRBKRXSA-N 0 0 196.254 0.630 10 0 ACAERN CC[C@H](O)[C@@H](C)Nc1ccc(N)nn1 306862039 345665009 /nfs/dbraw/zinc/66/50/09/345665009.db2.gz FXQGMPMLXWOWQM-RQJHMYQMSA-N 0 0 196.254 0.630 10 0 ACAERN N[C@@H](c1cncnc1)c1ccns1 306861800 345665013 /nfs/dbraw/zinc/66/50/13/345665013.db2.gz GOGHZFOMGZQDBO-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN CC[C@@H](O)[C@H](C)Nc1ccc(N)nn1 306862037 345665041 /nfs/dbraw/zinc/66/50/41/345665041.db2.gz FXQGMPMLXWOWQM-NKWVEPMBSA-N 0 0 196.254 0.630 10 0 ACAERN CC[C@H](O)C(=O)N1CCC12CCC2 306861994 345665123 /nfs/dbraw/zinc/66/51/23/345665123.db2.gz FXAHZSSIRXHXIS-QMMMGPOBSA-N 0 0 183.251 0.912 10 0 ACAERN CCN1C(=O)N=NC1[S@@](=O)CC 306862088 345665129 /nfs/dbraw/zinc/66/51/29/345665129.db2.gz GBXKIDVKBBFOEY-LBPRGKRZSA-N 0 0 189.240 0.131 10 0 ACAERN CC[C@H](O)[C@H](C)Nc1ccc(N)nn1 306862036 345665179 /nfs/dbraw/zinc/66/51/79/345665179.db2.gz FXQGMPMLXWOWQM-BQBZGAKWSA-N 0 0 196.254 0.630 10 0 ACAERN COCC(=O)c1ccns1 306861754 345665217 /nfs/dbraw/zinc/66/52/17/345665217.db2.gz GMJBWELOJYVVGP-UHFFFAOYSA-N 0 0 157.194 0.972 10 0 ACAERN N[C@H](c1cncnc1)c1ccns1 306861798 345665283 /nfs/dbraw/zinc/66/52/83/345665283.db2.gz GOGHZFOMGZQDBO-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN CCN1C(=O)N=NC1[S@](=O)CC 306862087 345665304 /nfs/dbraw/zinc/66/53/04/345665304.db2.gz GBXKIDVKBBFOEY-GFCCVEGCSA-N 0 0 189.240 0.131 10 0 ACAERN CC[C@@H](O)C(=O)N1CCC12CCC2 306861989 345665335 /nfs/dbraw/zinc/66/53/35/345665335.db2.gz FXAHZSSIRXHXIS-MRVPVSSYSA-N 0 0 183.251 0.912 10 0 ACAERN CC[C@@H](C)CN1C[C@@H](O)CO1 306862317 345665622 /nfs/dbraw/zinc/66/56/22/345665622.db2.gz HFWRAVJVSHMHCU-HTQZYQBOSA-N 0 0 159.229 0.641 10 0 ACAERN Cn1ccnc1[C@H](N)c1ccns1 306862126 345665675 /nfs/dbraw/zinc/66/56/75/345665675.db2.gz GWCBKTULSYHJFN-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN CCNC(=O)c1ccnc(C)n1 306862286 345665686 /nfs/dbraw/zinc/66/56/86/345665686.db2.gz HCQCJBSTVHSNJQ-UHFFFAOYSA-N 0 0 165.196 0.535 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ccns1 306862127 345665788 /nfs/dbraw/zinc/66/57/88/345665788.db2.gz GWCBKTULSYHJFN-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@@H]1C[C@@H](NC#N)CS1 306862622 345665842 /nfs/dbraw/zinc/66/58/42/345665842.db2.gz ITVBPAVKDGLZNN-PHDIDXHHSA-N 0 0 142.227 0.951 10 0 ACAERN C[C@H]1C[C@H](NC#N)CS1 306862624 345665872 /nfs/dbraw/zinc/66/58/72/345665872.db2.gz ITVBPAVKDGLZNN-WDSKDSINSA-N 0 0 142.227 0.951 10 0 ACAERN CC[C@H](C)CN1C[C@@H](O)CO1 306862455 345665978 /nfs/dbraw/zinc/66/59/78/345665978.db2.gz HFWRAVJVSHMHCU-JGVFFNPUSA-N 0 0 159.229 0.641 10 0 ACAERN C[C@@H]1C[C@H](NC#N)CS1 306862623 345666012 /nfs/dbraw/zinc/66/60/12/345666012.db2.gz ITVBPAVKDGLZNN-RITPCOANSA-N 0 0 142.227 0.951 10 0 ACAERN C[C@H]1C[C@@H](NC#N)CS1 306862621 345666027 /nfs/dbraw/zinc/66/60/27/345666027.db2.gz ITVBPAVKDGLZNN-NTSWFWBYSA-N 0 0 142.227 0.951 10 0 ACAERN O=C(Nc1cocn1)NC1CC1 306863735 345666199 /nfs/dbraw/zinc/66/61/99/345666199.db2.gz JETARLUHKSJYEO-UHFFFAOYSA-N 0 0 167.168 0.959 10 0 ACAERN Nc1ccnn1C1COCCOC1 306864074 345666221 /nfs/dbraw/zinc/66/62/21/345666221.db2.gz JVGXQVHWWNUUES-UHFFFAOYSA-N 0 0 183.211 0.053 10 0 ACAERN Cc1nnc(N2CCC(=O)C2)s1 306863871 345666245 /nfs/dbraw/zinc/66/62/45/345666245.db2.gz KMRGBZCGUVOCOK-UHFFFAOYSA-N 0 0 183.236 0.626 10 0 ACAERN CCn1cnc(C(=O)[C@H](C)O)c1 306863725 345666255 /nfs/dbraw/zinc/66/62/55/345666255.db2.gz JDYDBWLNDGBCKF-LURJTMIESA-N 0 0 168.196 0.467 10 0 ACAERN C[C@@]1(CNC#N)CCOC1 306864012 345666396 /nfs/dbraw/zinc/66/63/96/345666396.db2.gz KSBCROYGISFCPP-ZETCQYMHSA-N 0 0 140.186 0.484 10 0 ACAERN NC(=S)NCCCCF 306863439 345666416 /nfs/dbraw/zinc/66/64/16/345666416.db2.gz ITRSBAWFEKYIEF-UHFFFAOYSA-N 0 0 150.222 0.569 10 0 ACAERN CCn1cnc(C(=O)[C@@H](C)O)c1 306863726 345666423 /nfs/dbraw/zinc/66/64/23/345666423.db2.gz JDYDBWLNDGBCKF-ZCFIWIBFSA-N 0 0 168.196 0.467 10 0 ACAERN C[C@]1(CNC#N)CCOC1 306864010 345666543 /nfs/dbraw/zinc/66/65/43/345666543.db2.gz KSBCROYGISFCPP-SSDOTTSWSA-N 0 0 140.186 0.484 10 0 ACAERN C[C@]1([C@@H](NN)C2CC2)C[C@H]1F 306864446 345666883 /nfs/dbraw/zinc/66/68/83/345666883.db2.gz KIRKURQPGLVAHT-CSMHCCOUSA-N 0 0 158.220 0.976 10 0 ACAERN C[C@]1([C@H](NN)C2CC2)C[C@H]1F 306864448 345666986 /nfs/dbraw/zinc/66/69/86/345666986.db2.gz KIRKURQPGLVAHT-PRJMDXOYSA-N 0 0 158.220 0.976 10 0 ACAERN C[C@]1([C@H](NN)C2CC2)C[C@@H]1F 306864449 345666994 /nfs/dbraw/zinc/66/69/94/345666994.db2.gz KIRKURQPGLVAHT-RNJXMRFFSA-N 0 0 158.220 0.976 10 0 ACAERN C[C@]1(CS(N)(=O)=O)C[C@H]1F 306865105 345667353 /nfs/dbraw/zinc/66/73/53/345667353.db2.gz MCQTXJPAXJXGDU-RFZPGFLSSA-N 0 0 167.205 0.023 10 0 ACAERN C[C@]1(CS(N)(=O)=O)C[C@@H]1F 306865104 345667375 /nfs/dbraw/zinc/66/73/75/345667375.db2.gz MCQTXJPAXJXGDU-CRCLSJGQSA-N 0 0 167.205 0.023 10 0 ACAERN S=C1N=NCN1Cc1csnn1 306865517 345667438 /nfs/dbraw/zinc/66/74/38/345667438.db2.gz MALSGPOKHAMAKL-UHFFFAOYSA-N 0 0 199.264 0.467 10 0 ACAERN CC1CN(C(=O)C2CC(=O)C2)C1 306865804 345667678 /nfs/dbraw/zinc/66/76/78/345667678.db2.gz MPVRQDYKKDGBJZ-UHFFFAOYSA-N 0 0 167.208 0.444 10 0 ACAERN CCN[C@@H](C)c1ncon1 306865473 345667513 /nfs/dbraw/zinc/66/75/13/345667513.db2.gz MYNCZAIPWHLSMQ-YFKPBYRVSA-N 0 0 141.174 0.740 10 0 ACAERN CCN[C@H](C)c1ncon1 306865472 345667556 /nfs/dbraw/zinc/66/75/56/345667556.db2.gz MYNCZAIPWHLSMQ-RXMQYKEDSA-N 0 0 141.174 0.740 10 0 ACAERN C[C@@]1(CS(N)(=O)=O)C[C@H]1F 306865106 345667560 /nfs/dbraw/zinc/66/75/60/345667560.db2.gz MCQTXJPAXJXGDU-UHNVWZDZSA-N 0 0 167.205 0.023 10 0 ACAERN C[C@@]1(CS(N)(=O)=O)C[C@@H]1F 306865107 345667565 /nfs/dbraw/zinc/66/75/65/345667565.db2.gz MCQTXJPAXJXGDU-WHFBIAKZSA-N 0 0 167.205 0.023 10 0 ACAERN Cn1cc(NCc2cn[nH]c2)cn1 306865215 345667568 /nfs/dbraw/zinc/66/75/68/345667568.db2.gz LQEXSZKTCKHEKG-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN C=C(Cl)C(=O)Nc1nc[nH]n1 306865973 345667642 /nfs/dbraw/zinc/66/76/42/345667642.db2.gz NMFNYXAOYDEUNG-UHFFFAOYSA-N 0 0 172.575 0.496 10 0 ACAERN CCn1ncnc1C1(F)CNC1 306866070 345667658 /nfs/dbraw/zinc/66/76/58/345667658.db2.gz MZJLQZPNTWZSEP-UHFFFAOYSA-N 0 0 170.191 0.066 10 0 ACAERN COC[C@@H](C)C(=O)Nc1nc[nH]n1 306866240 345667803 /nfs/dbraw/zinc/66/78/03/345667803.db2.gz NHWMOYBALQLKTK-RXMQYKEDSA-N 0 0 184.199 0.026 10 0 ACAERN Nc1noc(CCC2CC2)n1 306868936 345669598 /nfs/dbraw/zinc/66/95/98/345669598.db2.gz REYPAQGJPXXOAV-UHFFFAOYSA-N 0 0 153.185 0.994 10 0 ACAERN CNC(=N)c1cc(OC)ns1 306866699 345668190 /nfs/dbraw/zinc/66/81/90/345668190.db2.gz OJBXSMNHAILYAT-UHFFFAOYSA-N 0 0 171.225 0.696 10 0 ACAERN COC[C@H](C)C(=O)Nc1nc[nH]n1 306866242 345668208 /nfs/dbraw/zinc/66/82/08/345668208.db2.gz NHWMOYBALQLKTK-YFKPBYRVSA-N 0 0 184.199 0.026 10 0 ACAERN CC1(C)CN(c2ccc(CO)nn2)C1 306866448 345668245 /nfs/dbraw/zinc/66/82/45/345668245.db2.gz NWNLBXKWYXNKPT-UHFFFAOYSA-N 0 0 193.250 0.815 10 0 ACAERN COC(=O)[C@]1(N)C[C@H](C)O[C@@H]1C 306867534 345668309 /nfs/dbraw/zinc/66/83/09/345668309.db2.gz POXKIWJVBZYXMN-BBVRLYRLSA-N 0 0 173.212 0.054 10 0 ACAERN COC(=O)[C@]1(N)C[C@@H](C)O[C@@H]1C 306867537 345668410 /nfs/dbraw/zinc/66/84/10/345668410.db2.gz POXKIWJVBZYXMN-JKMUOGBPSA-N 0 0 173.212 0.054 10 0 ACAERN COC(=O)[C@]1(N)C[C@@H](C)O[C@H]1C 306867535 345668413 /nfs/dbraw/zinc/66/84/13/345668413.db2.gz POXKIWJVBZYXMN-CHKWXVPMSA-N 0 0 173.212 0.054 10 0 ACAERN C[C@H](NC(=O)CO)C(C)(C)C 306867512 345668469 /nfs/dbraw/zinc/66/84/69/345668469.db2.gz PNGNVNBWGHUDSW-LURJTMIESA-N 0 0 159.229 0.530 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1C(=O)CNC1=O 306866877 345668512 /nfs/dbraw/zinc/66/85/12/345668512.db2.gz OOASOSPNEGXQDE-IMTBSYHQSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@@]1(C)C[C@@H]1N1C(=O)CNC1=O 306866879 345668556 /nfs/dbraw/zinc/66/85/56/345668556.db2.gz OOASOSPNEGXQDE-RCOVLWMOSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@@]1(C)C[C@H]1N1C(=O)CNC1=O 306866878 345668580 /nfs/dbraw/zinc/66/85/80/345668580.db2.gz OOASOSPNEGXQDE-MUWHJKNJSA-N 0 0 182.223 0.727 10 0 ACAERN CN(Cc1cncs1)C(N)=S 306866942 345668596 /nfs/dbraw/zinc/66/85/96/345668596.db2.gz ORPBGKVHMPXFEV-UHFFFAOYSA-N 0 0 187.293 0.819 10 0 ACAERN O=C1CNCCN1[C@H]1C[C@@H]2C[C@@H]2C1 306867511 345668603 /nfs/dbraw/zinc/66/86/03/345668603.db2.gz PMVJPUUDYFZIIO-AYMMMOKOSA-N 0 0 180.251 0.217 10 0 ACAERN O=C(NC1CC1)N1CCCN1 306867028 345668614 /nfs/dbraw/zinc/66/86/14/345668614.db2.gz OYFHZWNCFFJXDF-UHFFFAOYSA-N 0 0 155.201 0.069 10 0 ACAERN COC(=O)[C@]1(N)C[C@H](C)O[C@H]1C 306867536 345668662 /nfs/dbraw/zinc/66/86/62/345668662.db2.gz POXKIWJVBZYXMN-HAFWLYHUSA-N 0 0 173.212 0.054 10 0 ACAERN C[C@@H](NC(=O)CO)C(C)(C)C 306867513 345668679 /nfs/dbraw/zinc/66/86/79/345668679.db2.gz PNGNVNBWGHUDSW-ZCFIWIBFSA-N 0 0 159.229 0.530 10 0 ACAERN CCc1cnccc1CNN 306867765 345668694 /nfs/dbraw/zinc/66/86/94/345668694.db2.gz PZPJSTDUNDMQSY-UHFFFAOYSA-N 0 0 151.213 0.607 10 0 ACAERN CCO[C@]1(C(C)=O)CCOC1 306868332 345668848 /nfs/dbraw/zinc/66/88/48/345668848.db2.gz QYHISMNWFTZVHT-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN Cc1ncncc1[C@@H](C)NN 306868249 345668917 /nfs/dbraw/zinc/66/89/17/345668917.db2.gz QIBYGAZGXXXFJD-ZCFIWIBFSA-N 0 0 152.201 0.309 10 0 ACAERN Cc1ncncc1[C@H](C)NN 306868248 345668951 /nfs/dbraw/zinc/66/89/51/345668951.db2.gz QIBYGAZGXXXFJD-LURJTMIESA-N 0 0 152.201 0.309 10 0 ACAERN CC(C)N1CC[S@](=O)C[C@H]1C 306878473 345674920 /nfs/dbraw/zinc/67/49/20/345674920.db2.gz IQHRMAOOJCMRNA-KCJUWKMLSA-N 0 0 175.297 0.848 10 0 ACAERN CNC(=O)Cn1cc(C)c(C)c1 306868274 345668964 /nfs/dbraw/zinc/66/89/64/345668964.db2.gz QLHRADXFTIYBCV-UHFFFAOYSA-N 0 0 166.224 0.851 10 0 ACAERN CCO[C@@]1(C(C)=O)CCOC1 306868333 345669049 /nfs/dbraw/zinc/66/90/49/345669049.db2.gz QYHISMNWFTZVHT-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN CNc1cncc(N2CCC2)n1 306868569 345669157 /nfs/dbraw/zinc/66/91/57/345669157.db2.gz RFBLAAWYUJZJFL-UHFFFAOYSA-N 0 0 164.212 0.728 10 0 ACAERN CC1(C)C[C@@H](CO)N(C(N)=O)C1 306881893 345678346 /nfs/dbraw/zinc/67/83/46/345678346.db2.gz MOZNFRCUGUCFTH-LURJTMIESA-N 0 0 172.228 0.158 10 0 ACAERN CCNC(=O)N1CCSC1 306869014 345669477 /nfs/dbraw/zinc/66/94/77/345669477.db2.gz SBYQZBJFXLBNSX-UHFFFAOYSA-N 0 0 160.242 0.722 10 0 ACAERN C[C@@H](O)Cn1ncc2c1CCCC2=O 306869182 345669642 /nfs/dbraw/zinc/66/96/42/345669642.db2.gz RUIIEUDDBBYKOS-SSDOTTSWSA-N 0 0 194.234 0.783 10 0 ACAERN C[C@H]1CSC[C@@H]1Nc1cnnn1C 306869666 345669689 /nfs/dbraw/zinc/66/96/89/345669689.db2.gz SJLBKSMNQAWHOM-BQBZGAKWSA-N 0 0 198.295 0.979 10 0 ACAERN O=C1CCN([C@H]2CCC[C@H]2O)C1 306869769 345670060 /nfs/dbraw/zinc/67/00/60/345670060.db2.gz UCZANINDJJNSLM-DTWKUNHWSA-N 0 0 169.224 0.175 10 0 ACAERN O=C1CCN([C@@H]2CCC[C@H]2O)C1 306869771 345670074 /nfs/dbraw/zinc/67/00/74/345670074.db2.gz UCZANINDJJNSLM-RKDXNWHRSA-N 0 0 169.224 0.175 10 0 ACAERN CO[C@@H](C)c1ncc[nH]c1=O 306870318 345670124 /nfs/dbraw/zinc/67/01/24/345670124.db2.gz VBDMSWRKJRDKIW-YFKPBYRVSA-N 0 0 154.169 0.890 10 0 ACAERN 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/nfs/dbraw/zinc/67/12/41/345671241.db2.gz WJDCZIIARMOQEF-XINAWCOVSA-N 0 0 131.150 0.481 10 0 ACAERN CNC(=O)[C@@]1(C)C[C@@H]1F 306872948 345671245 /nfs/dbraw/zinc/67/12/45/345671245.db2.gz WJDCZIIARMOQEF-NJGYIYPDSA-N 0 0 131.150 0.481 10 0 ACAERN C[C@@H]1CC[C@H](c2ncnc(N)n2)O1 306872646 345671251 /nfs/dbraw/zinc/67/12/51/345671251.db2.gz VOTOFHMWOXIZSE-PHDIDXHHSA-N 0 0 180.211 0.694 10 0 ACAERN C[C@@H]1CSC[C@@H]1n1cnc(N)n1 306872964 345671263 /nfs/dbraw/zinc/67/12/63/345671263.db2.gz WKRXHXFHOTUVNF-RITPCOANSA-N 0 0 184.268 0.784 10 0 ACAERN COC[C@]1(C)CNC(=O)[C@H]1C 306872602 345671274 /nfs/dbraw/zinc/67/12/74/345671274.db2.gz VLCYYHRMNXECTF-SVRRBLITSA-N 0 0 157.213 0.405 10 0 ACAERN C[C@H]1CC[C@@H](c2ncnc(N)n2)O1 306872648 345671304 /nfs/dbraw/zinc/67/13/04/345671304.db2.gz VOTOFHMWOXIZSE-WDSKDSINSA-N 0 0 180.211 0.694 10 0 ACAERN C[C@@H]1CC[C@@H](c2ncnc(N)n2)O1 306872647 345671309 /nfs/dbraw/zinc/67/13/09/345671309.db2.gz VOTOFHMWOXIZSE-RITPCOANSA-N 0 0 180.211 0.694 10 0 ACAERN Cn1ncnc1-c1cc(=O)cc[nH]1 306872656 345671323 /nfs/dbraw/zinc/67/13/23/345671323.db2.gz VPADTDWQXAZUBT-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN COC[C@]1(C)[C@H](C)NC(=O)[C@H]1C 306872922 345671328 /nfs/dbraw/zinc/67/13/28/345671328.db2.gz WHAOQAZNJHGOHD-FJXKBIBVSA-N 0 0 171.240 0.794 10 0 ACAERN CNC(=O)[C@]1(C)C[C@H]1F 306872947 345671339 /nfs/dbraw/zinc/67/13/39/345671339.db2.gz WJDCZIIARMOQEF-INEUFUBQSA-N 0 0 131.150 0.481 10 0 ACAERN CO[C@H](C)[C@H]1CNC(=O)O1 306873262 345671517 /nfs/dbraw/zinc/67/15/17/345671517.db2.gz XBAOSKYZSMKNHG-RFZPGFLSSA-N 0 0 145.158 0.130 10 0 ACAERN CO[C@@H](C)C[C@@H]1CCC(=O)N1 306873867 345671711 /nfs/dbraw/zinc/67/17/11/345671711.db2.gz YMVGHULBXXRTAY-BQBZGAKWSA-N 0 0 157.213 0.690 10 0 ACAERN CO[C@H](C)[C@@H]1CNC(=O)O1 306873263 345671757 /nfs/dbraw/zinc/67/17/57/345671757.db2.gz XBAOSKYZSMKNHG-UHNVWZDZSA-N 0 0 145.158 0.130 10 0 ACAERN O=C1NC2(CO1)CSC2 306873475 345671823 /nfs/dbraw/zinc/67/18/23/345671823.db2.gz XRQDNOHCEGZHMK-UHFFFAOYSA-N 0 0 145.183 0.212 10 0 ACAERN CO[C@@H](C)[C@@H]1CNC(=O)O1 306873264 345671913 /nfs/dbraw/zinc/67/19/13/345671913.db2.gz XBAOSKYZSMKNHG-WHFBIAKZSA-N 0 0 145.158 0.130 10 0 ACAERN C=C(Cl)C(=O)NCC(C)(C)O 306873408 345671918 /nfs/dbraw/zinc/67/19/18/345671918.db2.gz XLVFBDQORPABFS-UHFFFAOYSA-N 0 0 177.631 0.626 10 0 ACAERN CO[C@@H](C)C[C@H]1CCC(=O)N1 306873868 345672065 /nfs/dbraw/zinc/67/20/65/345672065.db2.gz YMVGHULBXXRTAY-NKWVEPMBSA-N 0 0 157.213 0.690 10 0 ACAERN CO[C@@H](C)[C@H]1CNC(=O)O1 306873261 345672106 /nfs/dbraw/zinc/67/21/06/345672106.db2.gz XBAOSKYZSMKNHG-CRCLSJGQSA-N 0 0 145.158 0.130 10 0 ACAERN CO[C@H](C)C[C@H]1CCC(=O)N1 306873869 345672123 /nfs/dbraw/zinc/67/21/23/345672123.db2.gz YMVGHULBXXRTAY-RNFRBKRXSA-N 0 0 157.213 0.690 10 0 ACAERN CSCC(=O)Nc1cn[nH]n1 306874784 345672460 /nfs/dbraw/zinc/67/24/60/345672460.db2.gz GMDKRXVLHTUGHK-UHFFFAOYSA-N 0 0 172.213 0.106 10 0 ACAERN CN(O)C(=O)NC1CCC1 306874670 345672515 /nfs/dbraw/zinc/67/25/15/345672515.db2.gz ADTBBHUHCQLCRT-UHFFFAOYSA-N 0 0 144.174 0.570 10 0 ACAERN CO[C@H](C)C[C@@H]1CCC(=O)N1 306873870 345672544 /nfs/dbraw/zinc/67/25/44/345672544.db2.gz YMVGHULBXXRTAY-RQJHMYQMSA-N 0 0 157.213 0.690 10 0 ACAERN Nc1cc(F)cnc1-n1cncn1 306874145 345672590 /nfs/dbraw/zinc/67/25/90/345672590.db2.gz ZFUBFOFNVLPITI-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN Nc1nnc(NCc2csnn2)o1 306875425 345673239 /nfs/dbraw/zinc/67/32/39/345673239.db2.gz AXRIFWITDSILOU-UHFFFAOYSA-N 0 0 198.211 0.115 10 0 ACAERN CC(C)[C@@]1(C)C[C@@H]1NC(=S)NN 306876557 345673482 /nfs/dbraw/zinc/67/34/82/345673482.db2.gz CVVMMIUGVJZDBP-POYBYMJQSA-N 0 0 187.312 0.759 10 0 ACAERN C[C@H]1C[C@H](NC(N)=O)CS1 306914293 345696477 /nfs/dbraw/zinc/69/64/77/345696477.db2.gz UUUSJAGCGRURPK-WHFBIAKZSA-N 0 0 160.242 0.549 10 0 ACAERN CC(C)[C@]1(C)C[C@@H]1NC(=S)NN 306876560 345673614 /nfs/dbraw/zinc/67/36/14/345673614.db2.gz CVVMMIUGVJZDBP-XPUUQOCRSA-N 0 0 187.312 0.759 10 0 ACAERN C[C@@H](CO)N1CCn2ccnc2C1 306875985 345673658 /nfs/dbraw/zinc/67/36/58/345673658.db2.gz BFBWVYBGPHFFRK-QMMMGPOBSA-N 0 0 181.239 0.080 10 0 ACAERN C[C@H](CO)N1CCn2ccnc2C1 306875984 345673790 /nfs/dbraw/zinc/67/37/90/345673790.db2.gz BFBWVYBGPHFFRK-MRVPVSSYSA-N 0 0 181.239 0.080 10 0 ACAERN CC(=O)c1c[nH]c(Cn2cccn2)n1 306875893 345674032 /nfs/dbraw/zinc/67/40/32/345674032.db2.gz HGOFBMVDSHEIKY-UHFFFAOYSA-N 0 0 190.206 0.857 10 0 ACAERN O=C1NCCN1CCc1cnccn1 306876623 345674060 /nfs/dbraw/zinc/67/40/60/345674060.db2.gz HKXXCQSTMGULPU-UHFFFAOYSA-N 0 0 192.222 0.044 10 0 ACAERN CC(C)[C@]1(C)C[C@H]1NC(=S)NN 306876558 345674102 /nfs/dbraw/zinc/67/41/02/345674102.db2.gz CVVMMIUGVJZDBP-SVRRBLITSA-N 0 0 187.312 0.759 10 0 ACAERN Cc1nc([C@@H](N)c2csnn2)no1 306877523 345674198 /nfs/dbraw/zinc/67/41/98/345674198.db2.gz CIMKBIUYFVUJIJ-YFKPBYRVSA-N 0 0 197.223 0.278 10 0 ACAERN Cn1ccc([C@@H](O)Cn2cccn2)n1 306877380 345674231 /nfs/dbraw/zinc/67/42/31/345674231.db2.gz HYJCIDGVCXOGDG-VIFPVBQESA-N 0 0 192.222 0.350 10 0 ACAERN C[C@@H]1C[C@@H](N2CNCC2=O)[C@@H]1C 306876876 345674504 /nfs/dbraw/zinc/67/45/04/345674504.db2.gz HTBPGUHBTQENEH-BWZBUEFSSA-N 0 0 168.240 0.420 10 0 ACAERN C[C@@H]1C[C@H](N2CNCC2=O)[C@@H]1C 306877169 345674451 /nfs/dbraw/zinc/67/44/51/345674451.db2.gz HTBPGUHBTQENEH-PRJMDXOYSA-N 0 0 168.240 0.420 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1N1CNCC1=O 306877162 345674458 /nfs/dbraw/zinc/67/44/58/345674458.db2.gz HTBPGUHBTQENEH-GJMOJQLCSA-N 0 0 168.240 0.420 10 0 ACAERN Cc1nc([C@H](N)c2csnn2)no1 306877522 345674461 /nfs/dbraw/zinc/67/44/61/345674461.db2.gz CIMKBIUYFVUJIJ-RXMQYKEDSA-N 0 0 197.223 0.278 10 0 ACAERN Cn1ccc([C@H](O)Cn2cccn2)n1 306877378 345674520 /nfs/dbraw/zinc/67/45/20/345674520.db2.gz HYJCIDGVCXOGDG-SECBINFHSA-N 0 0 192.222 0.350 10 0 ACAERN C[C@@H]1[C@@H](N2CNCC2=O)C[C@H]1C 306876882 345674550 /nfs/dbraw/zinc/67/45/50/345674550.db2.gz HTBPGUHBTQENEH-CSMHCCOUSA-N 0 0 168.240 0.420 10 0 ACAERN CC(C)N1CC[S@](=O)C[C@@H]1C 306878474 345674804 /nfs/dbraw/zinc/67/48/04/345674804.db2.gz IQHRMAOOJCMRNA-KWQFWETISA-N 0 0 175.297 0.848 10 0 ACAERN CC(C)N1CC[S@@](=O)C[C@@H]1C 306878472 345674811 /nfs/dbraw/zinc/67/48/11/345674811.db2.gz IQHRMAOOJCMRNA-GZMMTYOYSA-N 0 0 175.297 0.848 10 0 ACAERN CC(C)N1CC[S@@](=O)C[C@H]1C 306878475 345674933 /nfs/dbraw/zinc/67/49/33/345674933.db2.gz IQHRMAOOJCMRNA-LDYMZIIASA-N 0 0 175.297 0.848 10 0 ACAERN C[C@@H]([C@H]1CCOC1)n1cnc(N)n1 306878952 345675375 /nfs/dbraw/zinc/67/53/75/345675375.db2.gz DLNORNQUBMSVET-BQBZGAKWSA-N 0 0 182.227 0.458 10 0 ACAERN CC(F)(F)c1nc(N)no1 306929252 345704082 /nfs/dbraw/zinc/70/40/82/345704082.db2.gz ASSPJDUVIKUNHK-UHFFFAOYSA-N 0 0 149.100 0.764 10 0 ACAERN C[C@H]([C@H]1CCOC1)n1cnc(N)n1 306878955 345675489 /nfs/dbraw/zinc/67/54/89/345675489.db2.gz DLNORNQUBMSVET-RQJHMYQMSA-N 0 0 182.227 0.458 10 0 ACAERN C[C@H]([C@@H]1CCOC1)n1cnc(N)n1 306878954 345675568 /nfs/dbraw/zinc/67/55/68/345675568.db2.gz DLNORNQUBMSVET-RNFRBKRXSA-N 0 0 182.227 0.458 10 0 ACAERN CONCCn1ccnc1 306878866 345675570 /nfs/dbraw/zinc/67/55/70/345675570.db2.gz IYOGTMVDBLJEKF-UHFFFAOYSA-N 0 0 141.174 0.034 10 0 ACAERN C[C@@H]([C@@H]1CCOC1)n1cnc(N)n1 306878953 345675644 /nfs/dbraw/zinc/67/56/44/345675644.db2.gz DLNORNQUBMSVET-NKWVEPMBSA-N 0 0 182.227 0.458 10 0 ACAERN S=C1N=NCN1Cc1cocn1 306878692 345675750 /nfs/dbraw/zinc/67/57/50/345675750.db2.gz FLEACIOEYJLPFX-UHFFFAOYSA-N 0 0 182.208 0.603 10 0 ACAERN O=C(c1cnoc1)N1CCC1 306879577 345676157 /nfs/dbraw/zinc/67/61/57/345676157.db2.gz JQJPCUHUBABYGM-UHFFFAOYSA-N 0 0 152.153 0.521 10 0 ACAERN C[C@H]1CSC[C@H]1N1CNCC1=O 306879811 345676175 /nfs/dbraw/zinc/67/61/75/345676175.db2.gz GTEXWTNLJBAGGN-NKWVEPMBSA-N 0 0 186.280 0.127 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1cnn(C)c1 306879487 345676202 /nfs/dbraw/zinc/67/62/02/345676202.db2.gz GJLUXUMONUMKTB-XPUUQOCRSA-N 0 0 179.223 0.270 10 0 ACAERN C[C@@H]1CSC[C@@H]1N1CNCC1=O 306879815 345676229 /nfs/dbraw/zinc/67/62/29/345676229.db2.gz GTEXWTNLJBAGGN-RQJHMYQMSA-N 0 0 186.280 0.127 10 0 ACAERN C[C@H]1CSC[C@@H]1N1CNCC1=O 306879809 345676238 /nfs/dbraw/zinc/67/62/38/345676238.db2.gz GTEXWTNLJBAGGN-BQBZGAKWSA-N 0 0 186.280 0.127 10 0 ACAERN COC(=O)Cc1ccnc(N)c1C 306879502 345676271 /nfs/dbraw/zinc/67/62/71/345676271.db2.gz GKKYUEMPVRNUFF-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN Nc1cc(-c2ccns2)nc(N)n1 306879818 345676335 /nfs/dbraw/zinc/67/63/35/345676335.db2.gz FIBAKIFOYRLBTI-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1cnn(C)c1 306879486 345676347 /nfs/dbraw/zinc/67/63/47/345676347.db2.gz GJLUXUMONUMKTB-SVRRBLITSA-N 0 0 179.223 0.270 10 0 ACAERN CC[C@@H](Nc1ccc(N)nn1)[C@H](C)O 306880814 345676700 /nfs/dbraw/zinc/67/67/00/345676700.db2.gz KYOIRDWYTNVALV-NKWVEPMBSA-N 0 0 196.254 0.630 10 0 ACAERN CSC1(C(=O)Nc2cn[nH]n2)CC1 306880763 345676737 /nfs/dbraw/zinc/67/67/37/345676737.db2.gz KXOBNBDGODPNSM-UHFFFAOYSA-N 0 0 198.251 0.639 10 0 ACAERN Cn1cc([C@@H](N)c2ccns2)nn1 306880734 345676836 /nfs/dbraw/zinc/67/68/36/345676836.db2.gz GFBNIHMXGAWBDZ-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN CC1CN(c2cccnn2)C1 306880772 345676869 /nfs/dbraw/zinc/67/68/69/345676869.db2.gz KXVGMWAACWSWFA-UHFFFAOYSA-N 0 0 149.197 0.933 10 0 ACAERN CC[C@H](Nc1ccc(N)nn1)[C@H](C)O 306880810 345676903 /nfs/dbraw/zinc/67/69/03/345676903.db2.gz KYOIRDWYTNVALV-BQBZGAKWSA-N 0 0 196.254 0.630 10 0 ACAERN Cn1cc([C@H](N)c2ccns2)nn1 306880735 345677067 /nfs/dbraw/zinc/67/70/67/345677067.db2.gz GFBNIHMXGAWBDZ-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@H]1CC[C@@H](O)C1 306880792 345677169 /nfs/dbraw/zinc/67/71/69/345677169.db2.gz GIYLQTPVBVUVSU-BZNPZCIMSA-N 0 0 183.251 0.672 10 0 ACAERN CC[C@H](Nc1ccc(N)nn1)[C@@H](C)O 306880817 345677520 /nfs/dbraw/zinc/67/75/20/345677520.db2.gz KYOIRDWYTNVALV-RQJHMYQMSA-N 0 0 196.254 0.630 10 0 ACAERN CON[C@@H]1CCCC(=O)C1 306880975 345677521 /nfs/dbraw/zinc/67/75/21/345677521.db2.gz LFDOIEZDHPEFFE-ZCFIWIBFSA-N 0 0 143.186 0.649 10 0 ACAERN CON[C@H]1CCCC(=O)C1 306880974 345677526 /nfs/dbraw/zinc/67/75/26/345677526.db2.gz LFDOIEZDHPEFFE-LURJTMIESA-N 0 0 143.186 0.649 10 0 ACAERN C[C@]1(c2ccncn2)CCC(=O)NC1 306880840 345677527 /nfs/dbraw/zinc/67/75/27/345677527.db2.gz LBWMSISUGIMSPJ-JTQLQIEISA-N 0 0 191.234 0.644 10 0 ACAERN C[C@@]1(c2ccncn2)CCC(=O)NC1 306880841 345677567 /nfs/dbraw/zinc/67/75/67/345677567.db2.gz LBWMSISUGIMSPJ-SNVBAGLBSA-N 0 0 191.234 0.644 10 0 ACAERN CCn1cc(Cn2cc[nH]c2=O)cn1 306880989 345677607 /nfs/dbraw/zinc/67/76/07/345677607.db2.gz LGVUWPBAXLQCRC-UHFFFAOYSA-N 0 0 192.222 0.441 10 0 ACAERN CC[C@@H](Nc1ccc(N)nn1)[C@@H](C)O 306880816 345677755 /nfs/dbraw/zinc/67/77/55/345677755.db2.gz KYOIRDWYTNVALV-RNFRBKRXSA-N 0 0 196.254 0.630 10 0 ACAERN O=c1ccc(-c2ccncn2)n[nH]1 306880998 345677810 /nfs/dbraw/zinc/67/78/10/345677810.db2.gz LINOEDQUVHBRHK-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)[C@@H]1c1csnn1 306881588 345678086 /nfs/dbraw/zinc/67/80/86/345678086.db2.gz HSHUGCIYJXYTPR-VPLCAKHXSA-N 0 0 197.263 0.776 10 0 ACAERN Cn1ncc([C@H](N)C(F)(F)F)n1 306881904 345678088 /nfs/dbraw/zinc/67/80/88/345678088.db2.gz MPPCVWXDUHHEKP-BYPYZUCNSA-N 0 0 180.133 0.377 10 0 ACAERN O=c1ccc(F)cn1Cc1cn[nH]c1 306881527 345678124 /nfs/dbraw/zinc/67/81/24/345678124.db2.gz MBXGOCDNOUQKKL-UHFFFAOYSA-N 0 0 193.181 0.759 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@H]1c1csnn1 306881586 345678127 /nfs/dbraw/zinc/67/81/27/345678127.db2.gz HSHUGCIYJXYTPR-JCGDXUMPSA-N 0 0 197.263 0.776 10 0 ACAERN CC1(Cc2nc(N)nc(N)n2)CC1 306881769 345678158 /nfs/dbraw/zinc/67/81/58/345678158.db2.gz HZRJZSOXKYHGSI-UHFFFAOYSA-N 0 0 179.227 0.379 10 0 ACAERN CC1(C)C[C@H](CO)N(C(N)=O)C1 306881894 345678271 /nfs/dbraw/zinc/67/82/71/345678271.db2.gz MOZNFRCUGUCFTH-ZCFIWIBFSA-N 0 0 172.228 0.158 10 0 ACAERN Nn1cnnc1SCc1ccon1 306881502 345678215 /nfs/dbraw/zinc/67/82/15/345678215.db2.gz LYBXZXWBIAVRAR-UHFFFAOYSA-N 0 0 197.223 0.272 10 0 ACAERN Cn1ncc([C@@H](N)C(F)(F)F)n1 306881905 345678225 /nfs/dbraw/zinc/67/82/25/345678225.db2.gz MPPCVWXDUHHEKP-SCSAIBSYSA-N 0 0 180.133 0.377 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)[C@H]1c1csnn1 306881587 345678272 /nfs/dbraw/zinc/67/82/72/345678272.db2.gz HSHUGCIYJXYTPR-KZLJYQGOSA-N 0 0 197.263 0.776 10 0 ACAERN Nc1cnc(CCn2cccn2)nc1 306881482 345678330 /nfs/dbraw/zinc/67/83/30/345678330.db2.gz LXOFZUAEINTYEI-UHFFFAOYSA-N 0 0 189.222 0.498 10 0 ACAERN C[C@@H]1CCN(C[C@H]2CO2)C1=O 306958841 345718991 /nfs/dbraw/zinc/71/89/91/345718991.db2.gz WMBCJEPDLVDFBO-RQJHMYQMSA-N 0 0 155.197 0.254 10 0 ACAERN Cn1cnc([C@H](O)Cn2cccn2)c1 306882432 345678777 /nfs/dbraw/zinc/67/87/77/345678777.db2.gz NEYBKIMEBDZZRF-SECBINFHSA-N 0 0 192.222 0.350 10 0 ACAERN CNc1nccc(-c2ccncn2)n1 306882507 345678846 /nfs/dbraw/zinc/67/88/46/345678846.db2.gz NOFXBRSRTWOGFM-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN CCN(C)C(=O)NC1=CCC(=O)N1 306882154 345678928 /nfs/dbraw/zinc/67/89/28/345678928.db2.gz MXOZNSJGNCQWGX-UHFFFAOYSA-N 0 0 183.211 0.009 10 0 ACAERN CC[C@H]([C@@H](C)O)N1C(=O)[C@H]2C[C@H]2C1=O 306882452 345678943 /nfs/dbraw/zinc/67/89/43/345678943.db2.gz NHOVVVLXVCUCGP-OOJXKGFFSA-N 0 0 197.234 0.151 10 0 ACAERN NC(=O)N1CCC[C@@H]1C(F)F 306882463 345678995 /nfs/dbraw/zinc/67/89/95/345678995.db2.gz NISNNPIEGDZTFB-SCSAIBSYSA-N 0 0 164.155 0.795 10 0 ACAERN CC[C@H]([C@H](C)O)N1C(=O)[C@H]2C[C@H]2C1=O 306882453 345679029 /nfs/dbraw/zinc/67/90/29/345679029.db2.gz NHOVVVLXVCUCGP-RULNZFCNSA-N 0 0 197.234 0.151 10 0 ACAERN Cn1cnc([C@@H](O)Cn2cccn2)c1 306882433 345679032 /nfs/dbraw/zinc/67/90/32/345679032.db2.gz NEYBKIMEBDZZRF-VIFPVBQESA-N 0 0 192.222 0.350 10 0 ACAERN Cn1cnc([C@@H](O)[C@@H](O)C(C)(C)C)c1 306882824 345679545 /nfs/dbraw/zinc/67/95/45/345679545.db2.gz JICBJMDBNHVXEE-RKDXNWHRSA-N 0 0 198.266 0.861 10 0 ACAERN C[C@@]1(c2ccncn2)COC(=O)N1 306882759 345679665 /nfs/dbraw/zinc/67/96/65/345679665.db2.gz NUDSAECBAOPJGW-QMMMGPOBSA-N 0 0 179.179 0.432 10 0 ACAERN C/C=C/[C@@H](C)NN 306883152 345679676 /nfs/dbraw/zinc/67/96/76/345679676.db2.gz JYMHIWWKHLKKPU-QLSVQJPWSA-N 0 0 100.165 0.414 10 0 ACAERN Cn1cnc([C@H](O)[C@H](O)C(C)(C)C)c1 306882823 345679684 /nfs/dbraw/zinc/67/96/84/345679684.db2.gz JICBJMDBNHVXEE-IUCAKERBSA-N 0 0 198.266 0.861 10 0 ACAERN CC1(C)C[C@@]2(CO1)CC(=O)NC2=O 306882617 345679711 /nfs/dbraw/zinc/67/97/11/345679711.db2.gz JDPCOFFTVSVQQE-SECBINFHSA-N 0 0 183.207 0.218 10 0 ACAERN Cn1cnc([C@@H](O)[C@H](O)C(C)(C)C)c1 306882821 345679770 /nfs/dbraw/zinc/67/97/70/345679770.db2.gz JICBJMDBNHVXEE-BDAKNGLRSA-N 0 0 198.266 0.861 10 0 ACAERN CC1(C)C[C@]2(CO1)CC(=O)NC2=O 306882618 345679778 /nfs/dbraw/zinc/67/97/78/345679778.db2.gz JDPCOFFTVSVQQE-VIFPVBQESA-N 0 0 183.207 0.218 10 0 ACAERN C[C@]1(c2ccncn2)COC(=O)N1 306882758 345679790 /nfs/dbraw/zinc/67/97/90/345679790.db2.gz NUDSAECBAOPJGW-MRVPVSSYSA-N 0 0 179.179 0.432 10 0 ACAERN Cn1cnc([C@H](O)[C@@H](O)C(C)(C)C)c1 306882822 345679805 /nfs/dbraw/zinc/67/98/05/345679805.db2.gz JICBJMDBNHVXEE-DTWKUNHWSA-N 0 0 198.266 0.861 10 0 ACAERN NN[C@H]1CCO[C@H](C(F)(F)F)C1 306883230 345680095 /nfs/dbraw/zinc/68/00/95/345680095.db2.gz OQJWMAHDFCJJOT-WHFBIAKZSA-N 0 0 184.161 0.560 10 0 ACAERN NN[C@@H]1CCO[C@H](C(F)(F)F)C1 306883229 345680157 /nfs/dbraw/zinc/68/01/57/345680157.db2.gz OQJWMAHDFCJJOT-UHNVWZDZSA-N 0 0 184.161 0.560 10 0 ACAERN NN[C@H]1CCO[C@@H](C(F)(F)F)C1 306883227 345680169 /nfs/dbraw/zinc/68/01/69/345680169.db2.gz OQJWMAHDFCJJOT-CRCLSJGQSA-N 0 0 184.161 0.560 10 0 ACAERN NN[C@@H]1CCO[C@@H](C(F)(F)F)C1 306883228 345680194 /nfs/dbraw/zinc/68/01/94/345680194.db2.gz OQJWMAHDFCJJOT-RFZPGFLSSA-N 0 0 184.161 0.560 10 0 ACAERN C[C@H]1N[C@H](C(C)(C)C)C(=O)NC1=O 306884229 345680369 /nfs/dbraw/zinc/68/03/69/345680369.db2.gz LQPQOUNTOOETED-RITPCOANSA-N 0 0 184.239 0.036 10 0 ACAERN C[C@H]1CN(C)C[C@@H](C)[S@]1=O 306884038 345680383 /nfs/dbraw/zinc/68/03/83/345680383.db2.gz PPPIRHHNLFVXJY-LYIWLLOFSA-N 0 0 161.270 0.458 10 0 ACAERN C[C@H]1CN(C)C[C@H](C)S1=O 306884037 345680396 /nfs/dbraw/zinc/68/03/96/345680396.db2.gz PPPIRHHNLFVXJY-BQBZGAKWSA-N 0 0 161.270 0.458 10 0 ACAERN C[C@@H]1N[C@H](C(C)(C)C)C(=O)NC1=O 306884230 345680443 /nfs/dbraw/zinc/68/04/43/345680443.db2.gz LQPQOUNTOOETED-WDSKDSINSA-N 0 0 184.239 0.036 10 0 ACAERN C[C@@H]1CN(C)C[C@@H](C)S1=O 306884039 345680483 /nfs/dbraw/zinc/68/04/83/345680483.db2.gz PPPIRHHNLFVXJY-RNFRBKRXSA-N 0 0 161.270 0.458 10 0 ACAERN Cc1nnc(NCC2(C)COC2)o1 306883869 345680520 /nfs/dbraw/zinc/68/05/20/345680520.db2.gz POZAIAOWNHJDOP-UHFFFAOYSA-N 0 0 183.211 0.826 10 0 ACAERN C[C@H]1N[C@@H](C(C)(C)C)C(=O)NC1=O 306884228 345680564 /nfs/dbraw/zinc/68/05/64/345680564.db2.gz LQPQOUNTOOETED-PHDIDXHHSA-N 0 0 184.239 0.036 10 0 ACAERN C[C@@H]1N[C@@H](C(C)(C)C)C(=O)NC1=O 306884227 345680673 /nfs/dbraw/zinc/68/06/73/345680673.db2.gz LQPQOUNTOOETED-NTSWFWBYSA-N 0 0 184.239 0.036 10 0 ACAERN C[C@@H]1N[C@H](c2ccsc2)NC1=O 306884115 345680771 /nfs/dbraw/zinc/68/07/71/345680771.db2.gz PYJBDCOWJDURKH-FSPLSTOPSA-N 0 0 182.248 0.855 10 0 ACAERN C[C@H]1N[C@H](c2ccsc2)NC1=O 306884117 345680796 /nfs/dbraw/zinc/68/07/96/345680796.db2.gz PYJBDCOWJDURKH-VDTYLAMSSA-N 0 0 182.248 0.855 10 0 ACAERN C[C@@H]1N[C@@H](c2ccsc2)NC1=O 306884114 345680800 /nfs/dbraw/zinc/68/08/00/345680800.db2.gz PYJBDCOWJDURKH-CAHLUQPWSA-N 0 0 182.248 0.855 10 0 ACAERN C[C@H]1N[C@@H](c2ccsc2)NC1=O 306884116 345680869 /nfs/dbraw/zinc/68/08/69/345680869.db2.gz PYJBDCOWJDURKH-IYSWYEEDSA-N 0 0 182.248 0.855 10 0 ACAERN Cc1c(N)ncnc1N1CCC1 306883648 345680883 /nfs/dbraw/zinc/68/08/83/345680883.db2.gz KPGBPYMBGBXRHX-UHFFFAOYSA-N 0 0 164.212 0.577 10 0 ACAERN CNC(=S)N1CC[C@@H](C)[C@H](O)C1 306885049 345681059 /nfs/dbraw/zinc/68/10/59/345681059.db2.gz RCXUTASFLHGQOA-RNFRBKRXSA-N 0 0 188.296 0.193 10 0 ACAERN CNC(=S)N1CC[C@@H](C)[C@@H](O)C1 306885050 345681091 /nfs/dbraw/zinc/68/10/91/345681091.db2.gz RCXUTASFLHGQOA-RQJHMYQMSA-N 0 0 188.296 0.193 10 0 ACAERN N#CNCc1cocn1 306884385 345681233 /nfs/dbraw/zinc/68/12/33/345681233.db2.gz MALHZIAEXNWFHA-UHFFFAOYSA-N 0 0 123.115 0.245 10 0 ACAERN CNC(=S)N1CCC2(CC2)C1 306884663 345681279 /nfs/dbraw/zinc/68/12/79/345681279.db2.gz MFNREPGWXRAZOL-UHFFFAOYSA-N 0 0 170.281 0.977 10 0 ACAERN CNC(=S)N1CC[C@H](C)[C@@H](O)C1 306885047 345681354 /nfs/dbraw/zinc/68/13/54/345681354.db2.gz RCXUTASFLHGQOA-BQBZGAKWSA-N 0 0 188.296 0.193 10 0 ACAERN CNC(=S)N1CC[C@H](C)[C@H](O)C1 306885048 345681373 /nfs/dbraw/zinc/68/13/73/345681373.db2.gz RCXUTASFLHGQOA-NKWVEPMBSA-N 0 0 188.296 0.193 10 0 ACAERN CC[C@H](O)[C@@H](C)N[S@](C)=O 306885844 345681680 /nfs/dbraw/zinc/68/16/80/345681680.db2.gz RYDFNNYMRQMTCV-KORWRZNCSA-N 0 0 165.258 0.029 10 0 ACAERN CC[C@H](O)[C@H](C)N[S@](C)=O 306885862 345681743 /nfs/dbraw/zinc/68/17/43/345681743.db2.gz RYDFNNYMRQMTCV-VGIXGZPDSA-N 0 0 165.258 0.029 10 0 ACAERN CC[C@H](O)C(=O)N1CC(C)(F)C1 306885459 345681799 /nfs/dbraw/zinc/68/17/99/345681799.db2.gz RODZQYXGEMHXQJ-LURJTMIESA-N 0 0 175.203 0.328 10 0 ACAERN CC[C@H](O)[C@H](C)N[S@@](C)=O 306885834 345681895 /nfs/dbraw/zinc/68/18/95/345681895.db2.gz RYDFNNYMRQMTCV-JFWOZONXSA-N 0 0 165.258 0.029 10 0 ACAERN CC[C@@H](O)C(=O)N1CC(C)(F)C1 306885460 345682050 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/nfs/dbraw/zinc/69/35/13/345693513.db2.gz LLDQWYPMWOWHIT-SCSAIBSYSA-N 0 0 157.198 0.345 10 0 ACAERN CC[C@@]1(C)C[C@@H]1n1nnnc1N 306906133 345693533 /nfs/dbraw/zinc/69/35/33/345693533.db2.gz MAWOIXYQBNGNJC-FSPLSTOPSA-N 0 0 167.216 0.616 10 0 ACAERN Cn1nncc1[C@H]1NC(=O)C1(C)C 306906026 345693663 /nfs/dbraw/zinc/69/36/63/345693663.db2.gz YHXLBBCDBLUTGM-ZCFIWIBFSA-N 0 0 180.211 0.012 10 0 ACAERN CC[C@@]1(C)C[C@H]1n1nnnc1N 306906135 345693691 /nfs/dbraw/zinc/69/36/91/345693691.db2.gz MAWOIXYQBNGNJC-VDTYLAMSSA-N 0 0 167.216 0.616 10 0 ACAERN CC[C@]1(C)C[C@H]1n1nnnc1N 306906134 345693729 /nfs/dbraw/zinc/69/37/29/345693729.db2.gz MAWOIXYQBNGNJC-IYSWYEEDSA-N 0 0 167.216 0.616 10 0 ACAERN Cn1cc(C(=O)C(F)F)nn1 306905246 345693762 /nfs/dbraw/zinc/69/37/62/345693762.db2.gz WSKOMYRCLUCZDE-UHFFFAOYSA-N 0 0 161.111 0.263 10 0 ACAERN Nc1cc(N)n(-c2cccnc2)n1 306906259 345693801 /nfs/dbraw/zinc/69/38/01/345693801.db2.gz YQHWNLFOBYXXGI-UHFFFAOYSA-N 0 0 175.195 0.432 10 0 ACAERN Cn1nncc1[C@@H]1NC(=O)C1(C)C 306906025 345693805 /nfs/dbraw/zinc/69/38/05/345693805.db2.gz YHXLBBCDBLUTGM-LURJTMIESA-N 0 0 180.211 0.012 10 0 ACAERN C[C@@H]1C[C@H](NC(N)=S)[C@@H]1C 306907411 345694105 /nfs/dbraw/zinc/69/41/05/345694105.db2.gz CUHYPFSMHSXFOG-PBXRRBTRSA-N 0 0 158.270 0.864 10 0 ACAERN Cn1cnnc1C(=O)[C@@]1(C)C[C@@H]1F 306906892 345694219 /nfs/dbraw/zinc/69/42/19/345694219.db2.gz MSGNRBVLWUSGFE-XNCJUZBTSA-N 0 0 183.186 0.746 10 0 ACAERN Cc1nc(CN2CC(C)(O)C2)co1 306907062 345694262 /nfs/dbraw/zinc/69/42/62/345694262.db2.gz DISDRDKOAVDEAT-UHFFFAOYSA-N 0 0 182.223 0.550 10 0 ACAERN C[C@@H]1C[C@@H](NC(N)=S)[C@@H]1C 306907408 345694270 /nfs/dbraw/zinc/69/42/70/345694270.db2.gz CUHYPFSMHSXFOG-HSUXUTPPSA-N 0 0 158.270 0.864 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1NC(N)=S 306907410 345694274 /nfs/dbraw/zinc/69/42/74/345694274.db2.gz CUHYPFSMHSXFOG-NGJCXOISSA-N 0 0 158.270 0.864 10 0 ACAERN Cn1cnnc1C(=O)[C@]1(C)C[C@H]1F 306906891 345694290 /nfs/dbraw/zinc/69/42/90/345694290.db2.gz MSGNRBVLWUSGFE-SVGQVSJJSA-N 0 0 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PKWCDWDSINEUOF-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN CCCn1ncnc1C1(F)CNC1 306909455 345695082 /nfs/dbraw/zinc/69/50/82/345695082.db2.gz GUXZCZOYCBYLQS-UHFFFAOYSA-N 0 0 184.218 0.456 10 0 ACAERN CC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 306909759 345695098 /nfs/dbraw/zinc/69/50/98/345695098.db2.gz PAQOZHHISFDGFE-RNLVFQAGSA-N 0 0 139.198 0.921 10 0 ACAERN Cc1cc(Cn2cnc(N)n2)on1 306911037 345695450 /nfs/dbraw/zinc/69/54/50/345695450.db2.gz JVCRSSAZHFKDAP-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN Cc1nnc(-c2c[nH]cn2)o1 306911449 345695452 /nfs/dbraw/zinc/69/54/52/345695452.db2.gz KUXMSICKFYGFNE-UHFFFAOYSA-N 0 0 150.141 0.768 10 0 ACAERN CNc1nnc([C@@]2(C)C[C@H]2F)n1C 306913255 345696098 /nfs/dbraw/zinc/69/60/98/345696098.db2.gz SUYZKZAKROKVHO-XRGYYRRGSA-N 0 0 184.218 0.856 10 0 ACAERN Nc1cc(C[C@@H]2CCOC2)no1 306914649 345696465 /nfs/dbraw/zinc/69/64/65/345696465.db2.gz VCIKIWSWPGBUDG-LURJTMIESA-N 0 0 168.196 0.836 10 0 ACAERN Nc1cc(C[C@H]2CCOC2)no1 306914650 345696507 /nfs/dbraw/zinc/69/65/07/345696507.db2.gz VCIKIWSWPGBUDG-ZCFIWIBFSA-N 0 0 168.196 0.836 10 0 ACAERN C[C@@H]1C[C@H](NC(N)=O)CS1 306914290 345696525 /nfs/dbraw/zinc/69/65/25/345696525.db2.gz UUUSJAGCGRURPK-UHNVWZDZSA-N 0 0 160.242 0.549 10 0 ACAERN C[C@@H]1C[C@@H](NC(N)=O)CS1 306914288 345696533 /nfs/dbraw/zinc/69/65/33/345696533.db2.gz UUUSJAGCGRURPK-RFZPGFLSSA-N 0 0 160.242 0.549 10 0 ACAERN Cc1cccc(S(N)(=O)=O)c1C=O 306914273 345696557 /nfs/dbraw/zinc/69/65/57/345696557.db2.gz UUORIZMVZYJNIY-UHFFFAOYSA-N 0 0 199.231 0.455 10 0 ACAERN C[C@H]1C[C@H](O)[C@H](CCO)C1 306915074 345696567 /nfs/dbraw/zinc/69/65/67/345696567.db2.gz UAVACIGLIDANLH-PRJMDXOYSA-N 0 0 144.214 0.776 10 0 ACAERN CC[C@](C)(O)c1cn[nH]n1 306913953 345696569 /nfs/dbraw/zinc/69/65/69/345696569.db2.gz QGWWQYLBGOYDLN-LURJTMIESA-N 0 0 141.174 0.422 10 0 ACAERN CC[C@@](C)(O)c1cn[nH]n1 306913956 345696572 /nfs/dbraw/zinc/69/65/72/345696572.db2.gz QGWWQYLBGOYDLN-ZCFIWIBFSA-N 0 0 141.174 0.422 10 0 ACAERN 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/nfs/dbraw/zinc/71/00/05/345710005.db2.gz INJWARNEMKNUKH-UHFFFAOYSA-N 0 0 182.252 0.701 10 0 ACAERN C[C@@]1(c2nc(N)n[nH]2)C[C@@H]1F 306941492 345710008 /nfs/dbraw/zinc/71/00/08/345710008.db2.gz HRRJACVVPHPQDH-BBIVZNJYSA-N 0 0 156.164 0.386 10 0 ACAERN CCC(=O)NC1(C)CN(C)C1 306941720 345710066 /nfs/dbraw/zinc/71/00/66/345710066.db2.gz DGFARBDQBBRGNI-UHFFFAOYSA-N 0 0 156.229 0.217 10 0 ACAERN C[C@]1(c2nnc(CN)s2)C[C@@H]1F 306941566 345710085 /nfs/dbraw/zinc/71/00/85/345710085.db2.gz HWFIGUCLUXSAAF-FFWSUHOLSA-N 0 0 187.243 0.996 10 0 ACAERN Cn1cc(CN2CCC(=O)C2)cn1 306942764 345710096 /nfs/dbraw/zinc/71/00/96/345710096.db2.gz UCMCOGIQKMCNBQ-UHFFFAOYSA-N 0 0 179.223 0.195 10 0 ACAERN C[C@]1(c2nc(N)n[nH]2)C[C@@H]1F 306941495 345710106 /nfs/dbraw/zinc/71/01/06/345710106.db2.gz HRRJACVVPHPQDH-DZSWIPIPSA-N 0 0 156.164 0.386 10 0 ACAERN C[C@]1(c2nc(N)n[nH]2)C[C@H]1F 306941493 345710110 /nfs/dbraw/zinc/71/01/10/345710110.db2.gz HRRJACVVPHPQDH-CVYQJGLWSA-N 0 0 156.164 0.386 10 0 ACAERN C[C@]1(c2nnc(CN)s2)C[C@H]1F 306941565 345710141 /nfs/dbraw/zinc/71/01/41/345710141.db2.gz HWFIGUCLUXSAAF-FBCQKBJTSA-N 0 0 187.243 0.996 10 0 ACAERN C[C@@]1(c2nnc(CN)s2)C[C@H]1F 306941564 345710150 /nfs/dbraw/zinc/71/01/50/345710150.db2.gz HWFIGUCLUXSAAF-CLZZGJSISA-N 0 0 187.243 0.996 10 0 ACAERN Cn1ccnc1N1CCC(=O)C1 306942260 345710173 /nfs/dbraw/zinc/71/01/73/345710173.db2.gz SGAFSCOMTVDMNP-UHFFFAOYSA-N 0 0 165.196 0.199 10 0 ACAERN C[C@@]1(c2nnc(CN)s2)C[C@@H]1F 306941567 345710200 /nfs/dbraw/zinc/71/02/00/345710200.db2.gz HWFIGUCLUXSAAF-MHTLYPKNSA-N 0 0 187.243 0.996 10 0 ACAERN C[C@@H]1[C@H](O)CCCN1c1cnccn1 306943630 345710518 /nfs/dbraw/zinc/71/05/18/345710518.db2.gz JCOZNURWLYOLGT-RKDXNWHRSA-N 0 0 193.250 0.826 10 0 ACAERN CCn1nncc1N1CCC(=O)C1 306943768 345710535 /nfs/dbraw/zinc/71/05/35/345710535.db2.gz WDNHYBNETIDMIQ-UHFFFAOYSA-N 0 0 180.211 0.077 10 0 ACAERN C[C@@H]1C(=O)N(C[C@H]2CO2)C[C@@H]1C 306944109 345710547 /nfs/dbraw/zinc/71/05/47/345710547.db2.gz JKAHTBSKQUNAKO-FXQIFTODSA-N 0 0 169.224 0.500 10 0 ACAERN Cc1cc(=O)n2ncn(C)c2c1 306943970 345710672 /nfs/dbraw/zinc/71/06/72/345710672.db2.gz APOUHMZLBGMMAI-UHFFFAOYSA-N 0 0 163.180 0.341 10 0 ACAERN CC(C)=CC(=O)N[C@H]1CC[C@@H](O)C1 306943704 345710697 /nfs/dbraw/zinc/71/06/97/345710697.db2.gz JENFKMJSNSVRBS-DTWKUNHWSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@H]1[C@H](O)CCCN1c1cnccn1 306943394 345710708 /nfs/dbraw/zinc/71/07/08/345710708.db2.gz JCOZNURWLYOLGT-DTWKUNHWSA-N 0 0 193.250 0.826 10 0 ACAERN C[C@@H]1CN(C[C@H]2CO2)C(=O)[C@@H]1C 306944122 345710721 /nfs/dbraw/zinc/71/07/21/345710721.db2.gz JKAHTBSKQUNAKO-PRJMDXOYSA-N 0 0 169.224 0.500 10 0 ACAERN C[C@@H]1CN(C[C@H]2CO2)C(=O)[C@H]1C 306944108 345710740 /nfs/dbraw/zinc/71/07/40/345710740.db2.gz JKAHTBSKQUNAKO-CSMHCCOUSA-N 0 0 169.224 0.500 10 0 ACAERN C[C@@H]1CN(C[C@@H]2CO2)C(=O)[C@H]1C 306944113 345710794 /nfs/dbraw/zinc/71/07/94/345710794.db2.gz JKAHTBSKQUNAKO-GJMOJQLCSA-N 0 0 169.224 0.500 10 0 ACAERN C[C@H]1[C@@H](O)CCCN1c1cnccn1 306943620 345710806 /nfs/dbraw/zinc/71/08/06/345710806.db2.gz JCOZNURWLYOLGT-IUCAKERBSA-N 0 0 193.250 0.826 10 0 ACAERN C[C@@H]1CN(C[C@@H]2CO2)C(=O)[C@@H]1C 306944107 345710842 /nfs/dbraw/zinc/71/08/42/345710842.db2.gz JKAHTBSKQUNAKO-BWZBUEFSSA-N 0 0 169.224 0.500 10 0 ACAERN C[C@H]1CN(C[C@H]2CO2)C(=O)[C@@H]1C 306944132 345710855 /nfs/dbraw/zinc/71/08/55/345710855.db2.gz JKAHTBSKQUNAKO-RNJXMRFFSA-N 0 0 169.224 0.500 10 0 ACAERN C[C@@H]1[C@@H](O)CCCN1c1cnccn1 306943393 345710858 /nfs/dbraw/zinc/71/08/58/345710858.db2.gz JCOZNURWLYOLGT-BDAKNGLRSA-N 0 0 193.250 0.826 10 0 ACAERN Cc1ccc(-c2nc(N)no2)nn1 306944934 345711227 /nfs/dbraw/zinc/71/12/27/345711227.db2.gz ZFWZJVAYHAMTPO-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN C[C@@H]1COCCC[N@@H+]1/C=C/C(=O)[O-] 306944468 345711236 /nfs/dbraw/zinc/71/12/36/345711236.db2.gz JPBVINLVBMUEFT-RYEJSQLPSA-N 0 0 185.223 0.696 10 0 ACAERN C[C@H]1COCCC[N@@H+]1/C=C/C(=O)[O-] 306944469 345711486 /nfs/dbraw/zinc/71/14/86/345711486.db2.gz JPBVINLVBMUEFT-WGAJWPLOSA-N 0 0 185.223 0.696 10 0 ACAERN Cn1cc(-c2c[nH]c(=S)cn2)nn1 306946222 345711822 /nfs/dbraw/zinc/71/18/22/345711822.db2.gz MCALBGAJHUWOMK-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN O=C([C@H]1CCSC1)N1CC1 306945464 345711840 /nfs/dbraw/zinc/71/18/40/345711840.db2.gz LDFUTODFWPPPTM-LURJTMIESA-N 0 0 157.238 0.582 10 0 ACAERN O=C([C@@H]1CCSC1)N1CC1 306945469 345711903 /nfs/dbraw/zinc/71/19/03/345711903.db2.gz LDFUTODFWPPPTM-ZCFIWIBFSA-N 0 0 157.238 0.582 10 0 ACAERN Cn1nnc([C@H](N)c2cccs2)n1 306945957 345712026 /nfs/dbraw/zinc/71/20/26/345712026.db2.gz LQHYPRPQMQTKAP-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1nnc([C@@H](N)c2cccs2)n1 306945956 345712137 /nfs/dbraw/zinc/71/21/37/345712137.db2.gz LQHYPRPQMQTKAP-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN Cn1ccc(NCc2cnsn2)n1 306946265 345712206 /nfs/dbraw/zinc/71/22/06/345712206.db2.gz MGJKUFJFRCQLAT-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cn1cnnc1C(=O)c1cncs1 306946691 345712628 /nfs/dbraw/zinc/71/26/28/345712628.db2.gz NEZTXHBPJPNCQX-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Nc1cc(N)n([C@@H]2CCOC2)n1 306946595 345712448 /nfs/dbraw/zinc/71/24/48/345712448.db2.gz MXHYBDJADGERDX-RXMQYKEDSA-N 0 0 168.200 0.009 10 0 ACAERN Cn1cc(C(=O)CN2CCCC2)nn1 306947173 345712476 /nfs/dbraw/zinc/71/24/76/345712476.db2.gz ORHIDTOLKRUGSL-UHFFFAOYSA-N 0 0 194.238 0.094 10 0 ACAERN CC[C@@H]1C[C@@H]1c1nc(N)nc(N)n1 306946822 345712482 /nfs/dbraw/zinc/71/24/82/345712482.db2.gz NQXVXOGWNVZKIT-UHNVWZDZSA-N 0 0 179.227 0.550 10 0 ACAERN CC[C@H]1C[C@H]1c1nc(N)nc(N)n1 306946820 345712507 /nfs/dbraw/zinc/71/25/07/345712507.db2.gz NQXVXOGWNVZKIT-CRCLSJGQSA-N 0 0 179.227 0.550 10 0 ACAERN CC[C@@H]1C[C@H]1c1nc(N)nc(N)n1 306946821 345712528 /nfs/dbraw/zinc/71/25/28/345712528.db2.gz NQXVXOGWNVZKIT-RFZPGFLSSA-N 0 0 179.227 0.550 10 0 ACAERN C[C@@H]1CC[C@@]12N=C(NC1CC1)NC2=O 306946843 345712621 /nfs/dbraw/zinc/71/26/21/345712621.db2.gz NSQTXNSEQKKRHH-LHLIQPBNSA-N 0 0 193.250 0.393 10 0 ACAERN CC[C@H]1C[C@@H]1c1nc(N)nc(N)n1 306946823 345712641 /nfs/dbraw/zinc/71/26/41/345712641.db2.gz NQXVXOGWNVZKIT-WHFBIAKZSA-N 0 0 179.227 0.550 10 0 ACAERN C[C@@H]1CC[C@]12N=C(NC1CC1)NC2=O 306946842 345712649 /nfs/dbraw/zinc/71/26/49/345712649.db2.gz NSQTXNSEQKKRHH-LDWIPMOCSA-N 0 0 193.250 0.393 10 0 ACAERN Nc1cc(N)n([C@H]2CCOC2)n1 306946596 345712808 /nfs/dbraw/zinc/71/28/08/345712808.db2.gz MXHYBDJADGERDX-YFKPBYRVSA-N 0 0 168.200 0.009 10 0 ACAERN Cc1nn(C)c(N[S@](C)=O)c1N 306948002 345713061 /nfs/dbraw/zinc/71/30/61/345713061.db2.gz RLMHJVNTHZGJGH-LBPRGKRZSA-N 0 0 188.256 0.016 10 0 ACAERN CC1(O)CN(c2cncc(N)c2)C1 306947511 345713227 /nfs/dbraw/zinc/71/32/27/345713227.db2.gz PVFXTGWAANEPGL-UHFFFAOYSA-N 0 0 179.223 0.235 10 0 ACAERN O=C1COC[C@]2(CCCOCC2)N1 306947502 345713233 /nfs/dbraw/zinc/71/32/33/345713233.db2.gz PUJHANKOWMSFBX-SECBINFHSA-N 0 0 185.223 0.072 10 0 ACAERN OC1CN(Cc2ccc(Cl)nn2)C1 306947654 345713238 /nfs/dbraw/zinc/71/32/38/345713238.db2.gz QKESFSYWBUFZCU-UHFFFAOYSA-N 0 0 199.641 0.307 10 0 ACAERN CC(C)[S@@](=O)N1CCN[C@@H](C)C1 306947832 345713281 /nfs/dbraw/zinc/71/32/81/345713281.db2.gz QWPKNTXYCXNDRD-QPUJVOFHSA-N 0 0 190.312 0.352 10 0 ACAERN NC(=O)N1CCC(F)(F)[C@@H](CO)C1 306947898 345713342 /nfs/dbraw/zinc/71/33/42/345713342.db2.gz RDLQRJJJWYUVRQ-RXMQYKEDSA-N 0 0 194.181 0.015 10 0 ACAERN O=C1COC[C@@]2(CCCOCC2)N1 306947503 345713360 /nfs/dbraw/zinc/71/33/60/345713360.db2.gz PUJHANKOWMSFBX-VIFPVBQESA-N 0 0 185.223 0.072 10 0 ACAERN CC(C)[S@](=O)N1CCN[C@@H](C)C1 306947833 345713413 /nfs/dbraw/zinc/71/34/13/345713413.db2.gz QWPKNTXYCXNDRD-UFBFGSQYSA-N 0 0 190.312 0.352 10 0 ACAERN Cc1nn(C)c(N[S@@](C)=O)c1N 306948001 345713469 /nfs/dbraw/zinc/71/34/69/345713469.db2.gz RLMHJVNTHZGJGH-GFCCVEGCSA-N 0 0 188.256 0.016 10 0 ACAERN Cn1cncc1Cn1cc[nH]c1=S 306948467 345713643 /nfs/dbraw/zinc/71/36/43/345713643.db2.gz SXCNXDACVFGZNN-UHFFFAOYSA-N 0 0 194.263 0.954 10 0 ACAERN Cc1cncc(N[C@@H]2C[C@@H]2CO)n1 306948920 345713673 /nfs/dbraw/zinc/71/36/73/345713673.db2.gz UVILMYVXQWXKPM-HTQZYQBOSA-N 0 0 179.223 0.578 10 0 ACAERN Cc1cncc(N[C@@H]2C[C@H]2CO)n1 306948921 345713800 /nfs/dbraw/zinc/71/38/00/345713800.db2.gz UVILMYVXQWXKPM-JGVFFNPUSA-N 0 0 179.223 0.578 10 0 ACAERN Cc1cncc(N[C@H]2C[C@@H]2CO)n1 306948922 345713815 /nfs/dbraw/zinc/71/38/15/345713815.db2.gz UVILMYVXQWXKPM-SFYZADRCSA-N 0 0 179.223 0.578 10 0 ACAERN Cc1cncc(N[C@H]2C[C@H]2CO)n1 306948923 345713864 /nfs/dbraw/zinc/71/38/64/345713864.db2.gz UVILMYVXQWXKPM-YUMQZZPRSA-N 0 0 179.223 0.578 10 0 ACAERN COC(=O)N1CC[C@@H]2CCC[C@H](O)[C@H]21 306948392 345713979 /nfs/dbraw/zinc/71/39/79/345713979.db2.gz SSYZUHKZYTYIMU-CIUDSAMLSA-N 0 0 199.250 0.988 10 0 ACAERN C=C(Cl)C(=O)Nc1n[nH]c(C)n1 306948648 345714028 /nfs/dbraw/zinc/71/40/28/345714028.db2.gz UGZCGWOAKGAHFE-UHFFFAOYSA-N 0 0 186.602 0.804 10 0 ACAERN CNC(=O)c1cc(F)c[nH]1 306949753 345714299 /nfs/dbraw/zinc/71/42/99/345714299.db2.gz WZVQOUPIZFODJW-UHFFFAOYSA-N 0 0 142.133 0.513 10 0 ACAERN C[C@H]([C@@H]1OC(N)=NC1=O)C(C)(C)C 306950784 345714876 /nfs/dbraw/zinc/71/48/76/345714876.db2.gz CVMAMWXPDRSOPL-RITPCOANSA-N 0 0 184.239 0.909 10 0 ACAERN C[C@@H]([C@H]1OC(N)=NC1=O)C(C)(C)C 306950781 345714878 /nfs/dbraw/zinc/71/48/78/345714878.db2.gz CVMAMWXPDRSOPL-NTSWFWBYSA-N 0 0 184.239 0.909 10 0 ACAERN O=C(c1c[nH]c(=O)c(Cl)c1)N1CC1 306950687 345714951 /nfs/dbraw/zinc/71/49/51/345714951.db2.gz ZVMHEQJDEWKFPV-UHFFFAOYSA-N 0 0 198.609 0.896 10 0 ACAERN C[C@H]([C@H]1OC(N)=NC1=O)C(C)(C)C 306950782 345714969 /nfs/dbraw/zinc/71/49/69/345714969.db2.gz CVMAMWXPDRSOPL-PHDIDXHHSA-N 0 0 184.239 0.909 10 0 ACAERN O=C(NC1CCC1)N1CCCCN1 306952060 345715499 /nfs/dbraw/zinc/71/54/99/345715499.db2.gz CSHHBTCEDMFEBF-UHFFFAOYSA-N 0 0 183.255 0.849 10 0 ACAERN CC[C@@H](C)[C@@]1(C)NCC(=O)N1 306952667 345715816 /nfs/dbraw/zinc/71/58/16/345715816.db2.gz HHBNOUDJHCGHGF-SVRRBLITSA-N 0 0 156.229 0.468 10 0 ACAERN C[C@H]1C[C@H](C)N(C[C@H]2CO2)C1=O 306951017 345715636 /nfs/dbraw/zinc/71/56/36/345715636.db2.gz LJUBGGATEKQZHG-FXQIFTODSA-N 0 0 169.224 0.642 10 0 ACAERN C[C@H]1C[C@@H](C)C(=O)N1C[C@H]1CO1 306951014 345715640 /nfs/dbraw/zinc/71/56/40/345715640.db2.gz LJUBGGATEKQZHG-CSMHCCOUSA-N 0 0 169.224 0.642 10 0 ACAERN O=C1CSC(CO)=N1 306951598 345715663 /nfs/dbraw/zinc/71/56/63/345715663.db2.gz GTOSBZPJDWXPEA-UHFFFAOYSA-N 0 0 131.156 0.341 10 0 ACAERN C[C@@H]1C[C@@H](C)N(C[C@H]2CO2)C1=O 306951020 345715681 /nfs/dbraw/zinc/71/56/81/345715681.db2.gz LJUBGGATEKQZHG-PRJMDXOYSA-N 0 0 169.224 0.642 10 0 ACAERN CC(=O)CN1C[C@@H](C)[C@H](C)C1=O 306952379 345715789 /nfs/dbraw/zinc/71/57/89/345715789.db2.gz LYBMUGOLUWAFSO-SVRRBLITSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1nccn1C 306952463 345715798 /nfs/dbraw/zinc/71/57/98/345715798.db2.gz CYJSIQFEJHOIBS-NKWVEPMBSA-N 0 0 179.223 0.270 10 0 ACAERN C[C@@H]1CN(c2cc(N)ns2)C[C@@H]1O 306952706 345715839 /nfs/dbraw/zinc/71/58/39/345715839.db2.gz FEWLVQJCNUJUOB-RITPCOANSA-N 0 0 199.279 0.542 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1nccn1C 306952462 345715851 /nfs/dbraw/zinc/71/58/51/345715851.db2.gz CYJSIQFEJHOIBS-BQBZGAKWSA-N 0 0 179.223 0.270 10 0 ACAERN CC[C@@]1(C)NCC(=O)N1C(C)C 306953074 345715883 /nfs/dbraw/zinc/71/58/83/345715883.db2.gz HRKKNWOZIVWJJF-VIFPVBQESA-N 0 0 170.256 0.953 10 0 ACAERN S=c1ccnc(Cn2cncn2)[nH]1 306952580 345715933 /nfs/dbraw/zinc/71/59/33/345715933.db2.gz FBBOIBUQWLFOJG-UHFFFAOYSA-N 0 0 193.235 0.779 10 0 ACAERN C[C@H]1CN(c2cc(N)ns2)C[C@H]1O 306952702 345716008 /nfs/dbraw/zinc/71/60/08/345716008.db2.gz FEWLVQJCNUJUOB-NTSWFWBYSA-N 0 0 199.279 0.542 10 0 ACAERN C[C@@H]1CN(c2cc(N)ns2)C[C@H]1O 306952703 345716123 /nfs/dbraw/zinc/71/61/23/345716123.db2.gz FEWLVQJCNUJUOB-PHDIDXHHSA-N 0 0 199.279 0.542 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1nccn1C 306952468 345716031 /nfs/dbraw/zinc/71/60/31/345716031.db2.gz CYJSIQFEJHOIBS-RNFRBKRXSA-N 0 0 179.223 0.270 10 0 ACAERN CC(=O)CN1C[C@H](C)[C@H](C)C1=O 306952382 345716076 /nfs/dbraw/zinc/71/60/76/345716076.db2.gz LYBMUGOLUWAFSO-XPUUQOCRSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@H]1CN(c2cc(N)ns2)C[C@@H]1O 306952709 345716078 /nfs/dbraw/zinc/71/60/78/345716078.db2.gz FEWLVQJCNUJUOB-WDSKDSINSA-N 0 0 199.279 0.542 10 0 ACAERN CC[C@@H](C)[C@]1(C)NCC(=O)N1 306952663 345716109 /nfs/dbraw/zinc/71/61/09/345716109.db2.gz HHBNOUDJHCGHGF-HTRCEHHLSA-N 0 0 156.229 0.468 10 0 ACAERN CC[C@H](C)[C@]1(C)NCC(=O)N1 306952665 345716157 /nfs/dbraw/zinc/71/61/57/345716157.db2.gz HHBNOUDJHCGHGF-POYBYMJQSA-N 0 0 156.229 0.468 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1nccn1C 306952474 345716164 /nfs/dbraw/zinc/71/61/64/345716164.db2.gz CYJSIQFEJHOIBS-RQJHMYQMSA-N 0 0 179.223 0.270 10 0 ACAERN CC(=O)CN1C[C@@H](C)[C@@H](C)C1=O 306952375 345716182 /nfs/dbraw/zinc/71/61/82/345716182.db2.gz LYBMUGOLUWAFSO-HTRCEHHLSA-N 0 0 169.224 0.690 10 0 ACAERN CC(=O)CN1C[C@H](C)[C@@H](C)C1=O 306952377 345716185 /nfs/dbraw/zinc/71/61/85/345716185.db2.gz LYBMUGOLUWAFSO-POYBYMJQSA-N 0 0 169.224 0.690 10 0 ACAERN CCC(C)(C)[C@@H]1NC(=N)NC1=O 306952772 345716192 /nfs/dbraw/zinc/71/61/92/345716192.db2.gz FHFDDAJHUGNTBL-RXMQYKEDSA-N 0 0 169.228 0.236 10 0 ACAERN CCC(C)(C)[C@H]1NC(=N)NC1=O 306952773 345716193 /nfs/dbraw/zinc/71/61/93/345716193.db2.gz FHFDDAJHUGNTBL-YFKPBYRVSA-N 0 0 169.228 0.236 10 0 ACAERN NC(=S)NCCC(F)F 306952768 345716195 /nfs/dbraw/zinc/71/61/95/345716195.db2.gz FGTBTLHZIIUOOT-UHFFFAOYSA-N 0 0 154.185 0.475 10 0 ACAERN CC[C@]1(C)NCC(=O)N1C(C)C 306953072 345716207 /nfs/dbraw/zinc/71/62/07/345716207.db2.gz HRKKNWOZIVWJJF-SECBINFHSA-N 0 0 170.256 0.953 10 0 ACAERN CC[C@H](C)[C@@]1(C)NCC(=O)N1 306952669 345716209 /nfs/dbraw/zinc/71/62/09/345716209.db2.gz HHBNOUDJHCGHGF-XPUUQOCRSA-N 0 0 156.229 0.468 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]12COCC2(C)C 306953293 345716485 /nfs/dbraw/zinc/71/64/85/345716485.db2.gz MKRAYLWNMREYSV-GMSGAONNSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@@H]1C(=O)NC[C@]12COCC2(C)C 306953295 345716497 /nfs/dbraw/zinc/71/64/97/345716497.db2.gz MKRAYLWNMREYSV-XCBNKYQSSA-N 0 0 183.251 0.795 10 0 ACAERN CCN1C(=O)[C@@H](C(C)C)NC1=S 306953726 345716542 /nfs/dbraw/zinc/71/65/42/345716542.db2.gz IUOHNWABLGIDQY-ZCFIWIBFSA-N 0 0 186.280 0.748 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1C1CCOCC1 306954056 345716564 /nfs/dbraw/zinc/71/65/64/345716564.db2.gz NIMWVSLXECRKRT-CBAPKCEASA-N 0 0 183.251 0.795 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1C1CCOCC1 306954058 345716613 /nfs/dbraw/zinc/71/66/13/345716613.db2.gz NIMWVSLXECRKRT-VXNVDRBHSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@H]1NC(=O)N([C@@H]2CC2(C)C)C1=O 306953709 345716682 /nfs/dbraw/zinc/71/66/82/345716682.db2.gz IRXIFDICJPWIAE-PHDIDXHHSA-N 0 0 182.223 0.725 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1C1CCOCC1 306954055 345716690 /nfs/dbraw/zinc/71/66/90/345716690.db2.gz NIMWVSLXECRKRT-APPZFPTMSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@H]1C(=O)NC[C@]12COCC2(C)C 306953296 345716712 /nfs/dbraw/zinc/71/67/12/345716712.db2.gz MKRAYLWNMREYSV-XVKPBYJWSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1C1CCOCC1 306954057 345716738 /nfs/dbraw/zinc/71/67/38/345716738.db2.gz NIMWVSLXECRKRT-IONNQARKSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@H]1C(=O)NC[C@@]12COCC2(C)C 306953294 345716749 /nfs/dbraw/zinc/71/67/49/345716749.db2.gz MKRAYLWNMREYSV-OIBJUYFYSA-N 0 0 183.251 0.795 10 0 ACAERN CCN1C(=O)[C@H](C(C)C)NC1=S 306953725 345716784 /nfs/dbraw/zinc/71/67/84/345716784.db2.gz IUOHNWABLGIDQY-LURJTMIESA-N 0 0 186.280 0.748 10 0 ACAERN CCC[NH+]1CC(C)(C(=O)[O-])C1 306955034 345716985 /nfs/dbraw/zinc/71/69/85/345716985.db2.gz PRPFGPSXWLWBJH-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@H]1[C@H]1CCOC1 306954304 345717065 /nfs/dbraw/zinc/71/70/65/345717065.db2.gz NVABCZVJKVSSPW-RYPBNFRJSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@H]1[C@@H]1CCOC1 306954303 345717118 /nfs/dbraw/zinc/71/71/18/345717118.db2.gz NVABCZVJKVSSPW-BZNPZCIMSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@H]1[C@H]1CCOC1 306954306 345717334 /nfs/dbraw/zinc/71/73/34/345717334.db2.gz NVABCZVJKVSSPW-XGEHTFHBSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@H]1[C@@H]1CCOC1 306954305 345717301 /nfs/dbraw/zinc/71/73/01/345717301.db2.gz NVABCZVJKVSSPW-XAVMHZPKSA-N 0 0 183.251 0.794 10 0 ACAERN O=C1CO[C@]2(CC[C@@H]3C[C@@H]32)CN1 306955439 345717558 /nfs/dbraw/zinc/71/75/58/345717558.db2.gz APIQZJCSWYRFAK-BKPPORCPSA-N 0 0 167.208 0.302 10 0 ACAERN C[C@@H]1C(=O)NCC12CSC2 306955801 345717591 /nfs/dbraw/zinc/71/75/91/345717591.db2.gz QRJZOXUKQRHMFV-RXMQYKEDSA-N 0 0 157.238 0.486 10 0 ACAERN C[C@@H]1[C@@H]([NH3+])CCC[C@H]1C(=O)[O-] 306956577 345717621 /nfs/dbraw/zinc/71/76/21/345717621.db2.gz RSOMZEYHOHBANY-XVMARJQXSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1[C@H]([NH3+])CCC[C@H]1C(=O)[O-] 306956576 345717670 /nfs/dbraw/zinc/71/76/70/345717670.db2.gz RSOMZEYHOHBANY-RRKCRQDMSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1[C@@H]([NH3+])CCC[C@@H]1C(=O)[O-] 306956574 345717687 /nfs/dbraw/zinc/71/76/87/345717687.db2.gz RSOMZEYHOHBANY-ACZMJKKPSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H]1C(=O)NCC12CSC2 306955802 345717808 /nfs/dbraw/zinc/71/78/08/345717808.db2.gz QRJZOXUKQRHMFV-YFKPBYRVSA-N 0 0 157.238 0.486 10 0 ACAERN O=C1CO[C@]2(CC[C@H]3C[C@H]32)CN1 306955440 345717821 /nfs/dbraw/zinc/71/78/21/345717821.db2.gz APIQZJCSWYRFAK-LKEWCRSYSA-N 0 0 167.208 0.302 10 0 ACAERN C[C@]1(c2nnc(N)o2)C[C@H]1F 306956870 345718226 /nfs/dbraw/zinc/71/82/26/345718226.db2.gz SFVFWRLEFLHISR-CVYQJGLWSA-N 0 0 157.148 0.651 10 0 ACAERN Cc1csc([C@H]2NCC(=O)N2)n1 306957316 345718237 /nfs/dbraw/zinc/71/82/37/345718237.db2.gz SWPGVZAYLZECJF-LURJTMIESA-N 0 0 183.236 0.170 10 0 ACAERN Nc1ncc(CN2CC(F)C2)o1 306957700 345718261 /nfs/dbraw/zinc/71/82/61/345718261.db2.gz UIEWJXRLSBXADV-UHFFFAOYSA-N 0 0 171.175 0.411 10 0 ACAERN Cc1csc([C@@H]2NCC(=O)N2)n1 306957317 345718267 /nfs/dbraw/zinc/71/82/67/345718267.db2.gz SWPGVZAYLZECJF-ZCFIWIBFSA-N 0 0 183.236 0.170 10 0 ACAERN C[C@@]1(c2nnc(N)o2)C[C@@H]1F 306956869 345718306 /nfs/dbraw/zinc/71/83/06/345718306.db2.gz SFVFWRLEFLHISR-BBIVZNJYSA-N 0 0 157.148 0.651 10 0 ACAERN C[C@@]1(c2nnc(N)o2)C[C@H]1F 306956868 345718439 /nfs/dbraw/zinc/71/84/39/345718439.db2.gz SFVFWRLEFLHISR-AWFVSMACSA-N 0 0 157.148 0.651 10 0 ACAERN CC1(C)OCc2[nH]c(CO)nc21 306957464 345718458 /nfs/dbraw/zinc/71/84/58/345718458.db2.gz TWQHPYKCEUUXQE-UHFFFAOYSA-N 0 0 168.196 0.667 10 0 ACAERN Cc1cc[n+]([O-])c(NC[C@H](C)O)c1 306959120 345718905 /nfs/dbraw/zinc/71/89/05/345718905.db2.gz XAUJAQRGTFCDBV-QMMMGPOBSA-N 0 0 182.223 0.421 10 0 ACAERN C[C@@H]1CCN(C[C@@H]2CO2)C1=O 306958840 345718906 /nfs/dbraw/zinc/71/89/06/345718906.db2.gz WMBCJEPDLVDFBO-RNFRBKRXSA-N 0 0 155.197 0.254 10 0 ACAERN Cc1cc[n+]([O-])c(NC[C@@H](C)O)c1 306959119 345719052 /nfs/dbraw/zinc/71/90/52/345719052.db2.gz XAUJAQRGTFCDBV-MRVPVSSYSA-N 0 0 182.223 0.421 10 0 ACAERN C[C@H]1CCN(C[C@H]2CO2)C1=O 306958838 345719054 /nfs/dbraw/zinc/71/90/54/345719054.db2.gz WMBCJEPDLVDFBO-BQBZGAKWSA-N 0 0 155.197 0.254 10 0 ACAERN O=c1[nH]nc(-c2ccns2)s1 306959985 345719386 /nfs/dbraw/zinc/71/93/86/345719386.db2.gz ARMNGSWXLZAVJC-UHFFFAOYSA-N 0 0 185.233 0.955 10 0 ACAERN O=C1CSC(=C2C=NN=N2)N1 306959474 345719428 /nfs/dbraw/zinc/71/94/28/345719428.db2.gz XRBLZTZKZYXQAP-UHFFFAOYSA-N 0 0 168.181 0.634 10 0 ACAERN CO[C@@H](C)c1nccnc1NN 306960095 345719543 /nfs/dbraw/zinc/71/95/43/345719543.db2.gz BBYHITSYDGCPLT-YFKPBYRVSA-N 0 0 168.200 0.470 10 0 ACAERN CO[C@H](C)c1nccnc1NN 306960094 345719669 /nfs/dbraw/zinc/71/96/69/345719669.db2.gz BBYHITSYDGCPLT-RXMQYKEDSA-N 0 0 168.200 0.470 10 0 ACAERN O=C1CC(=O)CC(c2csnn2)C1 306959778 345719675 /nfs/dbraw/zinc/71/96/75/345719675.db2.gz AEGPVIKKXMZQFP-UHFFFAOYSA-N 0 0 196.231 0.944 10 0 ACAERN CC1(C(=O)[O-])C[NH+](C2CCC2)C1 306960469 345719905 /nfs/dbraw/zinc/71/99/05/345719905.db2.gz ZEAUBEQGBGJYJS-UHFFFAOYSA-N 0 0 169.224 0.945 10 0 ACAERN CC(=O)Nc1cnccc1C(N)=O 306960139 345720093 /nfs/dbraw/zinc/72/00/93/345720093.db2.gz YPCCZMLMFIIDGL-UHFFFAOYSA-N 0 0 179.179 0.139 10 0 ACAERN CC(C)[C@@H](C)[C@H](O)C(N)=O 306962358 345721035 /nfs/dbraw/zinc/72/10/35/345721035.db2.gz KFBHHSGBNIZRFR-RITPCOANSA-N 0 0 145.202 0.125 10 0 ACAERN CC(C)[C@H](C)[C@H](O)C(N)=O 306962359 345721047 /nfs/dbraw/zinc/72/10/47/345721047.db2.gz KFBHHSGBNIZRFR-WDSKDSINSA-N 0 0 145.202 0.125 10 0 ACAERN CC(C)[C@@H](C)[C@@H](O)C(N)=O 306962357 345721393 /nfs/dbraw/zinc/72/13/93/345721393.db2.gz KFBHHSGBNIZRFR-PHDIDXHHSA-N 0 0 145.202 0.125 10 0 ACAERN CC(C)[C@H](C)[C@@H](O)C(N)=O 306962355 345721265 /nfs/dbraw/zinc/72/12/65/345721265.db2.gz KFBHHSGBNIZRFR-NTSWFWBYSA-N 0 0 145.202 0.125 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@H]2C[C@H]21 306962284 345721282 /nfs/dbraw/zinc/72/12/82/345721282.db2.gz JYMMAAASMNTIML-RRKCRQDMSA-N 0 0 170.212 0.646 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 306962280 345721388 /nfs/dbraw/zinc/72/13/88/345721388.db2.gz JYMMAAASMNTIML-DSYKOEDSSA-N 0 0 170.212 0.646 10 0 ACAERN N#CNC[C@@H]1CCC=CO1 306963123 345721652 /nfs/dbraw/zinc/72/16/52/345721652.db2.gz CJSJQYQYIVBJLR-ZETCQYMHSA-N 0 0 138.170 0.750 10 0 ACAERN CCNC(=O)[C@@]1(C)CCC(=O)NC1 306962639 345721738 /nfs/dbraw/zinc/72/17/38/345721738.db2.gz KOFFDHRERAEVRL-VIFPVBQESA-N 0 0 184.239 0.039 10 0 ACAERN CN1CC(Nc2ncns2)C1 306962601 345721811 /nfs/dbraw/zinc/72/18/11/345721811.db2.gz KKGVZPQLUILVTP-UHFFFAOYSA-N 0 0 170.241 0.264 10 0 ACAERN CCNC(=O)[C@]1(C)CCC(=O)NC1 306962637 345721831 /nfs/dbraw/zinc/72/18/31/345721831.db2.gz KOFFDHRERAEVRL-SECBINFHSA-N 0 0 184.239 0.039 10 0 ACAERN N#CNC[C@H]1CCC=CO1 306963122 345721833 /nfs/dbraw/zinc/72/18/33/345721833.db2.gz CJSJQYQYIVBJLR-SSDOTTSWSA-N 0 0 138.170 0.750 10 0 ACAERN Cc1n[nH]cc1C(=O)N1CCSC1 306962893 345721898 /nfs/dbraw/zinc/72/18/98/345721898.db2.gz KVXJPXRNROATIN-UHFFFAOYSA-N 0 0 197.263 0.865 10 0 ACAERN Cn1nncc1CNc1csnn1 306962894 345721909 /nfs/dbraw/zinc/72/19/09/345721909.db2.gz KVYSGHVOINUZJH-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN CCc1nc(N)nc(NC2CCC2)n1 306963958 345722168 /nfs/dbraw/zinc/72/21/68/345722168.db2.gz DBJKCLMGCOLRAU-UHFFFAOYSA-N 0 0 193.254 0.981 10 0 ACAERN CCC[S@](=O)n1ccc(N)n1 306963764 345722233 /nfs/dbraw/zinc/72/22/33/345722233.db2.gz CXPTXLHOXVRMAS-NSHDSACASA-N 0 0 173.241 0.387 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)[C@@H]1CC[C@@H](O)C1 306964107 345722249 /nfs/dbraw/zinc/72/22/49/345722249.db2.gz MEKPTFNZVFSMER-JQCXWYLXSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)[C@@H]1CC[C@@H](O)C1 306964108 345722273 /nfs/dbraw/zinc/72/22/73/345722273.db2.gz MEKPTFNZVFSMER-KDXUFGMBSA-N 0 0 183.251 0.672 10 0 ACAERN Nc1ncn(C[C@H]2CCC=CO2)n1 306964398 345722285 /nfs/dbraw/zinc/72/22/85/345722285.db2.gz DLWBMZMPXSJOQI-SSDOTTSWSA-N 0 0 180.211 0.553 10 0 ACAERN Nc1cc[nH+]cc1-c1nnc[nH]1 306964000 345722289 /nfs/dbraw/zinc/72/22/89/345722289.db2.gz ILGRRPODQPHSKC-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN CN(C)c1ncccc1NC(N)=O 306963546 345722357 /nfs/dbraw/zinc/72/23/57/345722357.db2.gz CXAOTCPQIJEFDM-UHFFFAOYSA-N 0 0 180.211 0.638 10 0 ACAERN Nc1ncn(C[C@@H]2CCC=CO2)n1 306964399 345722360 /nfs/dbraw/zinc/72/23/60/345722360.db2.gz DLWBMZMPXSJOQI-ZETCQYMHSA-N 0 0 180.211 0.553 10 0 ACAERN Cn1ncc(-c2cc[nH]c(=S)n2)n1 306963727 345722385 /nfs/dbraw/zinc/72/23/85/345722385.db2.gz LUDPXKVJOAGYNW-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN Nc1cc2c(nn1)[C@@H]1C[C@@H]1C2 306964113 345722416 /nfs/dbraw/zinc/72/24/16/345722416.db2.gz MFAPKFJQZJYWMS-UJURSFKZSA-N 0 0 147.181 0.718 10 0 ACAERN Nc1cc2c(nn1)[C@H]1C[C@H]1C2 306964114 345722424 /nfs/dbraw/zinc/72/24/24/345722424.db2.gz MFAPKFJQZJYWMS-XINAWCOVSA-N 0 0 147.181 0.718 10 0 ACAERN CCC[S@@](=O)n1ccc(N)n1 306963751 345722438 /nfs/dbraw/zinc/72/24/38/345722438.db2.gz CXPTXLHOXVRMAS-LLVKDONJSA-N 0 0 173.241 0.387 10 0 ACAERN Nc1ncn(C[C@@H]2CC[C@H](O)C2)n1 306964789 345722728 /nfs/dbraw/zinc/72/27/28/345722728.db2.gz JHWFCGMPXAILSA-RQJHMYQMSA-N 0 0 182.227 0.021 10 0 ACAERN Cn1cc(N)c(N2CC=CCC2)n1 306964528 345722858 /nfs/dbraw/zinc/72/28/58/345722858.db2.gz DODVPEGFLOCMGT-UHFFFAOYSA-N 0 0 178.239 0.769 10 0 ACAERN Nc1ncn(C[C@H]2CC[C@H](O)C2)n1 306964784 345722915 /nfs/dbraw/zinc/72/29/15/345722915.db2.gz JHWFCGMPXAILSA-BQBZGAKWSA-N 0 0 182.227 0.021 10 0 ACAERN Cn1ncc([C@@H](O)C2=COCC2)n1 306965143 345722978 /nfs/dbraw/zinc/72/29/78/345722978.db2.gz JZSGNGXYZJIMOF-QMMMGPOBSA-N 0 0 181.195 0.153 10 0 ACAERN Nc1ncn(C[C@@H]2CC[C@@H](O)C2)n1 306964787 345723018 /nfs/dbraw/zinc/72/30/18/345723018.db2.gz JHWFCGMPXAILSA-RNFRBKRXSA-N 0 0 182.227 0.021 10 0 ACAERN Nc1ncn(C[C@H]2CC[C@@H](O)C2)n1 306964785 345723020 /nfs/dbraw/zinc/72/30/20/345723020.db2.gz JHWFCGMPXAILSA-NKWVEPMBSA-N 0 0 182.227 0.021 10 0 ACAERN C[C@@]1([C@H]2CCCO2)CC(=O)NC1=O 306965283 345723317 /nfs/dbraw/zinc/72/33/17/345723317.db2.gz NGTNTMXIOZHNSG-MUWHJKNJSA-N 0 0 183.207 0.218 10 0 ACAERN C[C@]1([C@H]2CCCO2)CC(=O)NC1=O 306965281 345723463 /nfs/dbraw/zinc/72/34/63/345723463.db2.gz NGTNTMXIOZHNSG-HZGVNTEJSA-N 0 0 183.207 0.218 10 0 ACAERN COc1ccncc1[C@@H](O)[C@@H](C)O 306965548 345723323 /nfs/dbraw/zinc/72/33/23/345723323.db2.gz KEYCSUZKAVMUHK-MUWHJKNJSA-N 0 0 183.207 0.504 10 0 ACAERN COc1ccncc1[C@H](O)[C@@H](C)O 306965545 345723330 /nfs/dbraw/zinc/72/33/30/345723330.db2.gz KEYCSUZKAVMUHK-HZGVNTEJSA-N 0 0 183.207 0.504 10 0 ACAERN Cn1cnc(C(=O)c2cn[nH]c2)c1 306965896 345723335 /nfs/dbraw/zinc/72/33/35/345723335.db2.gz NZVWMHHHCDDIOP-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN O=C(N[C@@H]1CCSC1)C1=CCCO1 306965501 345723339 /nfs/dbraw/zinc/72/33/39/345723339.db2.gz NQYUHQGZKMGISN-SSDOTTSWSA-N 0 0 199.275 0.912 10 0 ACAERN NN[C@@H](c1ccc[nH]1)C(F)F 306966102 345723378 /nfs/dbraw/zinc/72/33/78/345723378.db2.gz KWHOGOXIBLVERF-YFKPBYRVSA-N 0 0 161.155 0.784 10 0 ACAERN COc1ccncc1[C@H](O)[C@H](C)O 306965547 345723387 /nfs/dbraw/zinc/72/33/87/345723387.db2.gz KEYCSUZKAVMUHK-IMTBSYHQSA-N 0 0 183.207 0.504 10 0 ACAERN C[C@]1([C@@H]2CCCO2)CC(=O)NC1=O 306965282 345723438 /nfs/dbraw/zinc/72/34/38/345723438.db2.gz NGTNTMXIOZHNSG-IMTBSYHQSA-N 0 0 183.207 0.218 10 0 ACAERN CC(C)c1nc(NC(N)=O)n(C)n1 306965432 345723440 /nfs/dbraw/zinc/72/34/40/345723440.db2.gz NOKPXSLHGHKXDM-UHFFFAOYSA-N 0 0 183.215 0.429 10 0 ACAERN C[C@@]1([C@@H]2CCCO2)CC(=O)NC1=O 306965284 345723453 /nfs/dbraw/zinc/72/34/53/345723453.db2.gz NGTNTMXIOZHNSG-RCOVLWMOSA-N 0 0 183.207 0.218 10 0 ACAERN O=C(N[C@H]1CCSC1)C1=CCCO1 306965503 345723459 /nfs/dbraw/zinc/72/34/59/345723459.db2.gz NQYUHQGZKMGISN-ZETCQYMHSA-N 0 0 199.275 0.912 10 0 ACAERN O=c1[nH]c2c(s1)CN(C1CC1)CC2 306965588 345723471 /nfs/dbraw/zinc/72/34/71/345723471.db2.gz KGPBTKQKHXFYCN-UHFFFAOYSA-N 0 0 196.275 0.957 10 0 ACAERN CO[C@@H](C)C1CCC(=N)N=N1 306965622 345723481 /nfs/dbraw/zinc/72/34/81/345723481.db2.gz KKBQHLYXPQZYRA-YFKPBYRVSA-N 0 0 155.201 0.528 10 0 ACAERN CO[C@H](C)C1CCC(=N)N=N1 306965620 345723483 /nfs/dbraw/zinc/72/34/83/345723483.db2.gz KKBQHLYXPQZYRA-RXMQYKEDSA-N 0 0 155.201 0.528 10 0 ACAERN COc1ccncc1[C@@H](O)[C@H](C)O 306965550 345723530 /nfs/dbraw/zinc/72/35/30/345723530.db2.gz KEYCSUZKAVMUHK-RCOVLWMOSA-N 0 0 183.207 0.504 10 0 ACAERN NC(=O)c1coc(N2CCCC2)c1 306965796 345723570 /nfs/dbraw/zinc/72/35/70/345723570.db2.gz KPSQBDXCSFLMPQ-UHFFFAOYSA-N 0 0 180.207 0.979 10 0 ACAERN NN[C@H](c1ccc[nH]1)C(F)F 306966100 345723577 /nfs/dbraw/zinc/72/35/77/345723577.db2.gz KWHOGOXIBLVERF-RXMQYKEDSA-N 0 0 161.155 0.784 10 0 ACAERN CC[C@@H]1C[C@@H]1c1nnc(N)n1N 306967053 345723752 /nfs/dbraw/zinc/72/37/52/345723752.db2.gz GDGPZHCQFOGPKC-UHNVWZDZSA-N 0 0 167.216 0.088 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cnco1 306966981 345723838 /nfs/dbraw/zinc/72/38/38/345723838.db2.gz PCNYMGXSGQKTBZ-PHDIDXHHSA-N 0 0 166.180 0.813 10 0 ACAERN CC[C@H]1C[C@@H]1c1nnc(N)n1N 306967054 345723844 /nfs/dbraw/zinc/72/38/44/345723844.db2.gz GDGPZHCQFOGPKC-WHFBIAKZSA-N 0 0 167.216 0.088 10 0 ACAERN NN=c1[nH]c(CN2CCC2)cs1 306967086 345723896 /nfs/dbraw/zinc/72/38/96/345723896.db2.gz MFOVTIGPDAQSGH-UHFFFAOYSA-N 0 0 184.268 0.634 10 0 ACAERN CCOC(=O)[C@H]1[C@H]2COCOC[C@H]21 306966886 345723977 /nfs/dbraw/zinc/72/39/77/345723977.db2.gz OWIYPKUIIQGCMK-RNLVFQAGSA-N 0 0 186.207 0.416 10 0 ACAERN CC(=O)C(=O)Nc1nc(C)cs1 306967000 345723985 /nfs/dbraw/zinc/72/39/85/345723985.db2.gz PDVUTZPSJLGOMO-UHFFFAOYSA-N 0 0 184.220 0.979 10 0 ACAERN CC[C@@H]1C[C@H]1c1nnc(N)n1N 306967052 345723987 /nfs/dbraw/zinc/72/39/87/345723987.db2.gz GDGPZHCQFOGPKC-RFZPGFLSSA-N 0 0 167.216 0.088 10 0 ACAERN CC[C@H]1C[C@H]1c1nnc(N)n1N 306967051 345724004 /nfs/dbraw/zinc/72/40/04/345724004.db2.gz GDGPZHCQFOGPKC-CRCLSJGQSA-N 0 0 167.216 0.088 10 0 ACAERN c1nc(CNC2CSC2)n[nH]1 306967111 345724005 /nfs/dbraw/zinc/72/40/05/345724005.db2.gz MJLFWITUGGBWAK-UHFFFAOYSA-N 0 0 170.241 0.010 10 0 ACAERN Cc1csc(NC(=O)CC(N)=O)n1 306967743 345724143 /nfs/dbraw/zinc/72/41/43/345724143.db2.gz PZXGHKZHIPSKED-UHFFFAOYSA-N 0 0 199.235 0.265 10 0 ACAERN O=Cc1c[nH]c(-c2cncnc2)n1 306967574 345724242 /nfs/dbraw/zinc/72/42/42/345724242.db2.gz NDYCUPJUQLQJJG-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN O=C1CNC2(CCCC2)N1C1CC1 306968338 345724815 /nfs/dbraw/zinc/72/48/15/345724815.db2.gz OFIUIEVSCOLPNB-UHFFFAOYSA-N 0 0 180.251 0.851 10 0 ACAERN Cn1cc(-c2cc(=O)cc[nH]2)nn1 306968547 345724993 /nfs/dbraw/zinc/72/49/93/345724993.db2.gz HVIYJUGCSPUQMR-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN COCc1nsc(NC(N)=O)n1 306968514 345725011 /nfs/dbraw/zinc/72/50/11/345725011.db2.gz RAFNOCSXAZQWGB-UHFFFAOYSA-N 0 0 188.212 0.175 10 0 ACAERN CC1(C)CC(NC(=S)NN)C1 306970478 345725639 /nfs/dbraw/zinc/72/56/39/345725639.db2.gz IZLWELZHIRFRNM-UHFFFAOYSA-N 0 0 173.285 0.513 10 0 ACAERN CC(C)[C@H](C)N1C(=O)CN(C)C1=O 306969917 345725674 /nfs/dbraw/zinc/72/56/74/345725674.db2.gz SQRZEVSZWTVXHJ-ZETCQYMHSA-N 0 0 184.239 0.925 10 0 ACAERN O=Cc1nccn1Cc1csnn1 306970664 345725761 /nfs/dbraw/zinc/72/57/61/345725761.db2.gz RBNWXJNSNIYIQQ-UHFFFAOYSA-N 0 0 194.219 0.595 10 0 ACAERN COCc1nc2[nH]ncc2c(=O)[nH]1 306970358 345725821 /nfs/dbraw/zinc/72/58/21/345725821.db2.gz TZCLPIRPQYHIHM-UHFFFAOYSA-N 0 0 180.167 0.205 10 0 ACAERN CCn1cnc(COC)c1N 306971438 345726050 /nfs/dbraw/zinc/72/60/50/345726050.db2.gz SJBJOMZPXSXOKX-UHFFFAOYSA-N 0 0 155.201 0.632 10 0 ACAERN CNC(=O)CN1CCCC[C@H](F)C1 306971797 345726080 /nfs/dbraw/zinc/72/60/80/345726080.db2.gz VEWKILFISPBAGU-QMMMGPOBSA-N 0 0 188.246 0.556 10 0 ACAERN C[C@H](O)c1cnnn1CC1CC1 306971421 345726210 /nfs/dbraw/zinc/72/62/10/345726210.db2.gz SGSGIGYFPFIGHQ-LURJTMIESA-N 0 0 167.212 0.741 10 0 ACAERN CNC(=O)CN1CCCC[C@@H](F)C1 306971795 345726244 /nfs/dbraw/zinc/72/62/44/345726244.db2.gz VEWKILFISPBAGU-MRVPVSSYSA-N 0 0 188.246 0.556 10 0 ACAERN C[C@@](O)(CNC#N)C1CC1 306971632 345726259 /nfs/dbraw/zinc/72/62/59/345726259.db2.gz SRYBCFGYYHPQTG-SSDOTTSWSA-N 0 0 140.186 0.218 10 0 ACAERN CC[C@]1(C(C)C)NC(=O)[C@@H](C)N1 306971261 345726314 /nfs/dbraw/zinc/72/63/14/345726314.db2.gz RXEDCGXBUIHYEB-VXNVDRBHSA-N 0 0 170.256 0.857 10 0 ACAERN CC[C@@]1(C(C)C)NC(=O)[C@@H](C)N1 306971258 345726345 /nfs/dbraw/zinc/72/63/45/345726345.db2.gz RXEDCGXBUIHYEB-APPZFPTMSA-N 0 0 170.256 0.857 10 0 ACAERN Nc1csc(C(=O)N2CCOC2)c1 306971740 345726362 /nfs/dbraw/zinc/72/63/62/345726362.db2.gz KKVYAYRTLHZTCZ-UHFFFAOYSA-N 0 0 198.247 0.760 10 0 ACAERN C[C@H]1NC(=O)C[C@H]1c1cncnc1 306971913 345726835 /nfs/dbraw/zinc/72/68/35/345726835.db2.gz SYXJPQMHTOXEKR-HTRCEHHLSA-N 0 0 177.207 0.469 10 0 ACAERN C[C@H]1NC(=O)C[C@@H]1c1cncnc1 306971916 345726842 /nfs/dbraw/zinc/72/68/42/345726842.db2.gz SYXJPQMHTOXEKR-SVRRBLITSA-N 0 0 177.207 0.469 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1cncnc1 306971915 345726884 /nfs/dbraw/zinc/72/68/84/345726884.db2.gz SYXJPQMHTOXEKR-POYBYMJQSA-N 0 0 177.207 0.469 10 0 ACAERN O=C1NCCCN1Cc1cnns1 306972230 345726906 /nfs/dbraw/zinc/72/69/06/345726906.db2.gz UAZAIOOLIWDCLG-UHFFFAOYSA-N 0 0 198.251 0.453 10 0 ACAERN CCC1(n2c(=O)[nH][nH]c2=S)CC1 306972292 345726929 /nfs/dbraw/zinc/72/69/29/345726929.db2.gz KQQCIJPKSGEEHB-UHFFFAOYSA-N 0 0 185.252 0.759 10 0 ACAERN Cc1nnsc1[C@@H]1COC(=O)N1 306973295 345727138 /nfs/dbraw/zinc/72/71/38/345727138.db2.gz LMDZFLBBBXZUSC-BYPYZUCNSA-N 0 0 185.208 0.627 10 0 ACAERN Cc1c[nH]nc1NC(=O)[C@@H](C)O 306973509 345727368 /nfs/dbraw/zinc/72/73/68/345727368.db2.gz XASTXKGISCLZBF-RXMQYKEDSA-N 0 0 169.184 0.037 10 0 ACAERN N[C@@H](c1ncc[nH]1)c1ccns1 306974670 345727668 /nfs/dbraw/zinc/72/76/68/345727668.db2.gz WZWVTBVNOZKQBR-ZCFIWIBFSA-N 0 0 180.236 0.914 10 0 ACAERN CNC(=O)[C@@H]1CCCN1C(F)(F)F 306974101 345727674 /nfs/dbraw/zinc/72/76/74/345727674.db2.gz XZUJLMVJRRFQFD-YFKPBYRVSA-N 0 0 196.172 0.717 10 0 ACAERN N[C@H](c1ncc[nH]1)c1ccns1 306974669 345727683 /nfs/dbraw/zinc/72/76/83/345727683.db2.gz WZWVTBVNOZKQBR-LURJTMIESA-N 0 0 180.236 0.914 10 0 ACAERN Cc1cc(C)c(CNN)cn1 306974454 345727692 /nfs/dbraw/zinc/72/76/92/345727692.db2.gz WTSIOWBSRUEMLD-UHFFFAOYSA-N 0 0 151.213 0.662 10 0 ACAERN O=C(CN1CCC1)Nc1cn[nH]c1 306974575 345727701 /nfs/dbraw/zinc/72/77/01/345727701.db2.gz YHTXURKQUFGVEH-UHFFFAOYSA-N 0 0 180.211 0.054 10 0 ACAERN Cn1nccc1NCC1(C)COC1 306973897 345727718 /nfs/dbraw/zinc/72/77/18/345727718.db2.gz XRNBMCZBYONVKP-UHFFFAOYSA-N 0 0 181.239 0.869 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cncn1C 306974636 345727720 /nfs/dbraw/zinc/72/77/20/345727720.db2.gz YOGTZOJCKOSPMF-BQBZGAKWSA-N 0 0 179.223 0.558 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cncn1C 306974637 345727752 /nfs/dbraw/zinc/72/77/52/345727752.db2.gz YOGTZOJCKOSPMF-NKWVEPMBSA-N 0 0 179.223 0.558 10 0 ACAERN c1ncc(CNc2csnn2)cn1 306973868 345727804 /nfs/dbraw/zinc/72/78/04/345727804.db2.gz XPVRSONFWGOKAT-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CONC(=O)N[C@@H]1CC1(C)C 306974060 345727865 /nfs/dbraw/zinc/72/78/65/345727865.db2.gz XUXFFAZILCABPX-RXMQYKEDSA-N 0 0 158.201 0.646 10 0 ACAERN CNC(=O)[C@H]1CCCN1C(F)(F)F 306974100 345727883 /nfs/dbraw/zinc/72/78/83/345727883.db2.gz XZUJLMVJRRFQFD-RXMQYKEDSA-N 0 0 196.172 0.717 10 0 ACAERN NC(=S)N1CC[C@@H](C2CC2)C1 306974990 345728539 /nfs/dbraw/zinc/72/85/39/345728539.db2.gz XSHVJWLOSQDUJK-SSDOTTSWSA-N 0 0 170.281 0.962 10 0 ACAERN NC(=S)N1CC[C@H](C2CC2)C1 306974991 345728611 /nfs/dbraw/zinc/72/86/11/345728611.db2.gz XSHVJWLOSQDUJK-ZETCQYMHSA-N 0 0 170.281 0.962 10 0 ACAERN NC(=O)c1cnn(-c2nccs2)c1 306975642 345728733 /nfs/dbraw/zinc/72/87/33/345728733.db2.gz ZVVLDFGOHDXOCW-UHFFFAOYSA-N 0 0 194.219 0.428 10 0 ACAERN C[C@@H](C(F)F)N1CCNCC1=O 306975553 345728863 /nfs/dbraw/zinc/72/88/63/345728863.db2.gz NMQVESVOSMESSU-YFKPBYRVSA-N 0 0 178.182 0.072 10 0 ACAERN C[C@H](C(F)F)N1CCNCC1=O 306975552 345729011 /nfs/dbraw/zinc/72/90/11/345729011.db2.gz NMQVESVOSMESSU-RXMQYKEDSA-N 0 0 178.182 0.072 10 0 ACAERN C[C@@H](CN1CC[C@@H]2C[NH2+]C[C@@H]21)C(=O)[O-] 306975727 345729020 /nfs/dbraw/zinc/72/90/20/345729020.db2.gz CBLMPKNJUNHIFS-YIZRAAEISA-N 0 0 198.266 0.001 10 0 ACAERN C[C@H](CN1CC[C@@H]2C[NH2+]C[C@@H]21)C(=O)[O-] 306975717 345729177 /nfs/dbraw/zinc/72/91/77/345729177.db2.gz CBLMPKNJUNHIFS-HLTSFMKQSA-N 0 0 198.266 0.001 10 0 ACAERN Cn1ccc([C@@H]2NC(=O)C23CCC3)n1 306976156 345729354 /nfs/dbraw/zinc/72/93/54/345729354.db2.gz AENHYYICSXFFSM-QMMMGPOBSA-N 0 0 191.234 0.761 10 0 ACAERN CC[C@@H]1CCC[C@@H]1N1CNCC1=O 306976615 345729360 /nfs/dbraw/zinc/72/93/60/345729360.db2.gz FWDGDRIVYROVRL-BDAKNGLRSA-N 0 0 182.267 0.954 10 0 ACAERN Clc1nccc2n[nH]nc12 306976739 345729366 /nfs/dbraw/zinc/72/93/66/345729366.db2.gz DKWPOVHHMANXOS-UHFFFAOYSA-N 0 0 154.560 0.958 10 0 ACAERN Cn1ccc([C@H]2NC(=O)C23CCC3)n1 306976146 345729382 /nfs/dbraw/zinc/72/93/82/345729382.db2.gz AENHYYICSXFFSM-MRVPVSSYSA-N 0 0 191.234 0.761 10 0 ACAERN CC(=O)C(=O)N[C@H]1CCC[C@@H]1C 306976025 345729384 /nfs/dbraw/zinc/72/93/84/345729384.db2.gz ACXAUYPINPKIEA-XPUUQOCRSA-N 0 0 169.224 0.880 10 0 ACAERN CC(=O)C(=O)N[C@@H]1CCC[C@@H]1C 306976009 345729414 /nfs/dbraw/zinc/72/94/14/345729414.db2.gz ACXAUYPINPKIEA-POYBYMJQSA-N 0 0 169.224 0.880 10 0 ACAERN CC(=O)C(=O)N[C@H]1CCC[C@H]1C 306976016 345729483 /nfs/dbraw/zinc/72/94/83/345729483.db2.gz ACXAUYPINPKIEA-SVRRBLITSA-N 0 0 169.224 0.880 10 0 ACAERN CC(=O)C(=O)N[C@@H]1CCC[C@H]1C 306976000 345729541 /nfs/dbraw/zinc/72/95/41/345729541.db2.gz ACXAUYPINPKIEA-HTRCEHHLSA-N 0 0 169.224 0.880 10 0 ACAERN CC[C@@H]1CCC[C@H]1N1CNCC1=O 306976650 345729570 /nfs/dbraw/zinc/72/95/70/345729570.db2.gz FWDGDRIVYROVRL-RKDXNWHRSA-N 0 0 182.267 0.954 10 0 ACAERN CC[C@H]1CCC[C@H]1N1CNCC1=O 306976627 345729563 /nfs/dbraw/zinc/72/95/63/345729563.db2.gz FWDGDRIVYROVRL-DTWKUNHWSA-N 0 0 182.267 0.954 10 0 ACAERN CC(C)NC(=O)N1C[C@H](C)[C@@H](O)C1 306976474 345729580 /nfs/dbraw/zinc/72/95/80/345729580.db2.gz NRPRVDVGMMPBMA-YUMQZZPRSA-N 0 0 186.255 0.417 10 0 ACAERN CC(=O)NC[C@@H]1C[C@@H]2CC[C@H]1O2 306976411 345729611 /nfs/dbraw/zinc/72/96/11/345729611.db2.gz AHJGPJQQTUYMQV-XHNCKOQMSA-N 0 0 169.224 0.690 10 0 ACAERN CC(C)NC(=O)N1C[C@H](C)[C@H](O)C1 306976472 345729620 /nfs/dbraw/zinc/72/96/20/345729620.db2.gz NRPRVDVGMMPBMA-JGVFFNPUSA-N 0 0 186.255 0.417 10 0 ACAERN CC[C@H]1CCC[C@@H]1N1CNCC1=O 306976639 345729650 /nfs/dbraw/zinc/72/96/50/345729650.db2.gz FWDGDRIVYROVRL-IUCAKERBSA-N 0 0 182.267 0.954 10 0 ACAERN CC(C)NC(=O)N1C[C@@H](O)[C@H](C)C1 306976471 345729654 /nfs/dbraw/zinc/72/96/54/345729654.db2.gz NRPRVDVGMMPBMA-HTQZYQBOSA-N 0 0 186.255 0.417 10 0 ACAERN CNC(=O)c1cnn(C(C)C)c1 306976689 345729662 /nfs/dbraw/zinc/72/96/62/345729662.db2.gz FWXQEYJEVMQVLF-UHFFFAOYSA-N 0 0 167.212 0.824 10 0 ACAERN CC(C)NC(=O)N1C[C@@H](C)[C@@H](O)C1 306976473 345729671 /nfs/dbraw/zinc/72/96/71/345729671.db2.gz NRPRVDVGMMPBMA-SFYZADRCSA-N 0 0 186.255 0.417 10 0 ACAERN COC(=O)[C@H](C)N1C[C@H](C)[C@H]1C 306976843 345730110 /nfs/dbraw/zinc/73/01/10/345730110.db2.gz CJTTYYMXVYPYFZ-RNJXMRFFSA-N 0 0 171.240 0.888 10 0 ACAERN CON[C@@H]1CCN(C(C)C)C1=O 306977215 345730115 /nfs/dbraw/zinc/73/01/15/345730115.db2.gz AQAZTPYRGDROTQ-SSDOTTSWSA-N 0 0 172.228 0.147 10 0 ACAERN COC(=O)[C@H](C)N1C[C@@H](C)[C@@H]1C 306976820 345730138 /nfs/dbraw/zinc/73/01/38/345730138.db2.gz CJTTYYMXVYPYFZ-CSMHCCOUSA-N 0 0 171.240 0.888 10 0 ACAERN CN(C#N)C(=O)[C@H]1C[C@H]1C1CC1 306977043 345730175 /nfs/dbraw/zinc/73/01/75/345730175.db2.gz AUYUSOGMSVNJSM-YUMQZZPRSA-N 0 0 164.208 0.972 10 0 ACAERN COC(=O)Cc1nccc(C)c1N 306977205 345730178 /nfs/dbraw/zinc/73/01/78/345730178.db2.gz AOYBSQBBVHJWMD-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN CON[C@H]1CCN(C(C)C)C1=O 306977218 345730184 /nfs/dbraw/zinc/73/01/84/345730184.db2.gz AQAZTPYRGDROTQ-ZETCQYMHSA-N 0 0 172.228 0.147 10 0 ACAERN CN(C#N)C(=O)[C@@H]1C[C@H]1C1CC1 306977027 345730208 /nfs/dbraw/zinc/73/02/08/345730208.db2.gz AUYUSOGMSVNJSM-JGVFFNPUSA-N 0 0 164.208 0.972 10 0 ACAERN CN(C#N)C(=O)[C@H]1C[C@@H]1C1CC1 306977036 345730210 /nfs/dbraw/zinc/73/02/10/345730210.db2.gz AUYUSOGMSVNJSM-SFYZADRCSA-N 0 0 164.208 0.972 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]12CNC(=O)O2 306978157 345730435 /nfs/dbraw/zinc/73/04/35/345730435.db2.gz ZSHGJXNHGYVLHK-GKROBHDKSA-N 0 0 171.196 0.662 10 0 ACAERN Cc1nc(N[C@@H](C)[C@@H](C)O)cc(N)[nH+]1 306978228 345730451 /nfs/dbraw/zinc/73/04/51/345730451.db2.gz AXDAENMRKUYAAQ-NTSWFWBYSA-N 0 0 196.254 0.548 10 0 ACAERN C[C@@H]1C[C@@]2(CNC(=O)O2)[C@@H](C)O1 306978154 345730522 /nfs/dbraw/zinc/73/05/22/345730522.db2.gz ZSHGJXNHGYVLHK-ATRFCDNQSA-N 0 0 171.196 0.662 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12CNC(=O)O2 306978156 345730673 /nfs/dbraw/zinc/73/06/73/345730673.db2.gz ZSHGJXNHGYVLHK-CHKWXVPMSA-N 0 0 171.196 0.662 10 0 ACAERN Cc1nc(N[C@H](C)[C@@H](C)O)cc(N)[nH+]1 306978230 345730725 /nfs/dbraw/zinc/73/07/25/345730725.db2.gz AXDAENMRKUYAAQ-PHDIDXHHSA-N 0 0 196.254 0.548 10 0 ACAERN C[C@@H]1C[C@]2(CNC(=O)O2)[C@@H](C)O1 306978158 345730739 /nfs/dbraw/zinc/73/07/39/345730739.db2.gz ZSHGJXNHGYVLHK-JKMUOGBPSA-N 0 0 171.196 0.662 10 0 ACAERN Cc1nc(N[C@@H](C)[C@H](C)O)cc(N)[nH+]1 306978234 345730783 /nfs/dbraw/zinc/73/07/83/345730783.db2.gz AXDAENMRKUYAAQ-WDSKDSINSA-N 0 0 196.254 0.548 10 0 ACAERN CC1(Cc2nc(N)n[nH]2)CC1 306977826 345730834 /nfs/dbraw/zinc/73/08/34/345730834.db2.gz DXCRLKIPLJMDDY-UHFFFAOYSA-N 0 0 152.201 0.730 10 0 ACAERN CC(C)NC(=O)NCc1nnco1 306979049 345731054 /nfs/dbraw/zinc/73/10/54/345731054.db2.gz BLYCTKHDFVWZEH-UHFFFAOYSA-N 0 0 184.199 0.277 10 0 ACAERN C[C@H](Nc1nncs1)[C@@H](C)O 306978561 345731059 /nfs/dbraw/zinc/73/10/59/345731059.db2.gz DAHPYODEEDGTGV-CRCLSJGQSA-N 0 0 173.241 0.719 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1nncs1 306978567 345731067 /nfs/dbraw/zinc/73/10/67/345731067.db2.gz DAHPYODEEDGTGV-RFZPGFLSSA-N 0 0 173.241 0.719 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1nncs1 306978573 345731176 /nfs/dbraw/zinc/73/11/76/345731176.db2.gz DAHPYODEEDGTGV-UHNVWZDZSA-N 0 0 173.241 0.719 10 0 ACAERN C[C@H](O)[C@H](C)Nc1nncs1 306978579 345731319 /nfs/dbraw/zinc/73/13/19/345731319.db2.gz DAHPYODEEDGTGV-WHFBIAKZSA-N 0 0 173.241 0.719 10 0 ACAERN O=C1CC(=O)N([C@H]2CCCOCC2)C1 306978666 345731321 /nfs/dbraw/zinc/73/13/21/345731321.db2.gz DCMSJFUMZFCFLU-QMMMGPOBSA-N 0 0 197.234 0.357 10 0 ACAERN CNC(=O)NCc1ccc(=O)[nH]c1 306979016 345731349 /nfs/dbraw/zinc/73/13/49/345731349.db2.gz BITDEBYKFKSPQF-UHFFFAOYSA-N 0 0 181.195 0.216 10 0 ACAERN O=C1CC(=O)N([C@@H]2CCCOCC2)C1 306978664 345731359 /nfs/dbraw/zinc/73/13/59/345731359.db2.gz DCMSJFUMZFCFLU-MRVPVSSYSA-N 0 0 197.234 0.357 10 0 ACAERN Cc1cccc(CCNN)n1 306980114 345731810 /nfs/dbraw/zinc/73/18/10/345731810.db2.gz GIYZNJGSMHLBNX-UHFFFAOYSA-N 0 0 151.213 0.396 10 0 ACAERN O=Cc1cnc(CN2CCC2)nc1 306980605 345731681 /nfs/dbraw/zinc/73/16/81/345731681.db2.gz FWVAJLLFCNIWLM-UHFFFAOYSA-N 0 0 177.207 0.495 10 0 ACAERN Cc1cnc(CNN)c(C)c1 306980547 345731754 /nfs/dbraw/zinc/73/17/54/345731754.db2.gz GYVTWKDZWMTODY-UHFFFAOYSA-N 0 0 151.213 0.662 10 0 ACAERN Cc1nocc1CNC#N 306980035 345731774 /nfs/dbraw/zinc/73/17/74/345731774.db2.gz GFJZWXFIUQIQGR-UHFFFAOYSA-N 0 0 137.142 0.554 10 0 ACAERN O=C(C1CC1)N1Cc2c[nH]nc2C1 306980543 345731848 /nfs/dbraw/zinc/73/18/48/345731848.db2.gz GYDGNCBUEIMOMH-UHFFFAOYSA-N 0 0 177.207 0.662 10 0 ACAERN C[C@@H]1C[C@@H](O)C[N@@H+](/C=C/C(=O)[O-])C1 306980408 345731872 /nfs/dbraw/zinc/73/18/72/345731872.db2.gz GORNELWQJJLZNK-YEMZYZDBSA-N 0 0 185.223 0.287 10 0 ACAERN C[C@H]1C[C@@H](O)C[N@@H+](/C=C/C(=O)[O-])C1 306980405 345731897 /nfs/dbraw/zinc/73/18/97/345731897.db2.gz GORNELWQJJLZNK-RIAPOHOLSA-N 0 0 185.223 0.287 10 0 ACAERN O=C([C@H]1CSCN1)N1CC=CC1 306979648 345731922 /nfs/dbraw/zinc/73/19/22/345731922.db2.gz DVGVNTSRDWXACH-SSDOTTSWSA-N 0 0 184.264 0.047 10 0 ACAERN C[C@H]1C[C@H](O)C[N@@H+](/C=C/C(=O)[O-])C1 306980403 345731976 /nfs/dbraw/zinc/73/19/76/345731976.db2.gz GORNELWQJJLZNK-HZIBQTDNSA-N 0 0 185.223 0.287 10 0 ACAERN O=C([C@@H]1CSCN1)N1CC=CC1 306979649 345731993 /nfs/dbraw/zinc/73/19/93/345731993.db2.gz DVGVNTSRDWXACH-ZETCQYMHSA-N 0 0 184.264 0.047 10 0 ACAERN Nc1csc(Cn2ccnc2)n1 306981715 345732211 /nfs/dbraw/zinc/73/22/11/345732211.db2.gz QNGGHJQFKSOLIG-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN CSC[C@@H](C)n1cnc(N)n1 306981657 345732229 /nfs/dbraw/zinc/73/22/29/345732229.db2.gz IDBQKOZQACHSHR-RXMQYKEDSA-N 0 0 172.257 0.784 10 0 ACAERN OC[C@@H](NO)c1ccc(O)cc1 306981176 345732267 /nfs/dbraw/zinc/73/22/67/345732267.db2.gz HKLCZCKWWUKJAY-MRVPVSSYSA-N 0 0 169.180 0.404 10 0 ACAERN COCC(=O)[C@@]1(C)C[C@H]1F 306981642 345732310 /nfs/dbraw/zinc/73/23/10/345732310.db2.gz ICONEDPJLGCCFF-VDTYLAMSSA-N 0 0 146.161 0.950 10 0 ACAERN Fc1cnc(Sc2nc[nH]n2)nc1 306980713 345732327 /nfs/dbraw/zinc/73/23/27/345732327.db2.gz HBVAAJDRGHZCJB-UHFFFAOYSA-N 0 0 197.198 0.885 10 0 ACAERN CSC[C@H](C)n1cnc(N)n1 306981658 345732348 /nfs/dbraw/zinc/73/23/48/345732348.db2.gz IDBQKOZQACHSHR-YFKPBYRVSA-N 0 0 172.257 0.784 10 0 ACAERN Nc1nnc(N2C[C@H]3C[C@H]3C2)o1 306980862 345732428 /nfs/dbraw/zinc/73/24/28/345732428.db2.gz PUGOCVMEWUNMKL-SYDPRGILSA-N 0 0 166.184 0.108 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CC[C@@H]2CC[NH2+][C@@H]2C1 306981410 345732433 /nfs/dbraw/zinc/73/24/33/345732433.db2.gz QHYSGEKIMSWFSR-IWSPIJDZSA-N 0 0 193.250 0.362 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CC[C@@H]2CC[NH2+][C@H]2C1 306981406 345732486 /nfs/dbraw/zinc/73/24/86/345732486.db2.gz QHYSGEKIMSWFSR-HLTSFMKQSA-N 0 0 193.250 0.362 10 0 ACAERN COCC(=O)[C@]1(C)C[C@H]1F 306981641 345732508 /nfs/dbraw/zinc/73/25/08/345732508.db2.gz ICONEDPJLGCCFF-IYSWYEEDSA-N 0 0 146.161 0.950 10 0 ACAERN CC1(C)CC2(CC(=O)NC2=O)C1 306981721 345732514 /nfs/dbraw/zinc/73/25/14/345732514.db2.gz QNNXPAZMJGPDCN-UHFFFAOYSA-N 0 0 167.208 0.839 10 0 ACAERN COCC(=O)[C@@]1(C)C[C@@H]1F 306981640 345732528 /nfs/dbraw/zinc/73/25/28/345732528.db2.gz ICONEDPJLGCCFF-FSPLSTOPSA-N 0 0 146.161 0.950 10 0 ACAERN Cc1noc(NCc2cocn2)n1 306981605 345732529 /nfs/dbraw/zinc/73/25/29/345732529.db2.gz IABAZIJMTWCGFN-UHFFFAOYSA-N 0 0 180.167 0.978 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CC[C@H]2CC[NH2+][C@@H]2C1 306981402 345732558 /nfs/dbraw/zinc/73/25/58/345732558.db2.gz QHYSGEKIMSWFSR-DJLDLDEBSA-N 0 0 193.250 0.362 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CC[C@H]2CC[NH2+][C@H]2C1 306981414 345732563 /nfs/dbraw/zinc/73/25/63/345732563.db2.gz QHYSGEKIMSWFSR-YIZRAAEISA-N 0 0 193.250 0.362 10 0 ACAERN NC(=S)N1C[C@H]2C[C@H]2C1 306982220 345732780 /nfs/dbraw/zinc/73/27/80/345732780.db2.gz RFVRYJVVHJIOON-SYDPRGILSA-N 0 0 142.227 0.182 10 0 ACAERN C[C@@H]1C[C@@H](N2CCC(=O)C2=O)CS1 306982454 345732860 /nfs/dbraw/zinc/73/28/60/345732860.db2.gz RTGGVWJYQSGLPR-RNFRBKRXSA-N 0 0 199.275 0.682 10 0 ACAERN C[C@H]1C[C@@H](N2CCC(=O)C2=O)CS1 306982453 345732863 /nfs/dbraw/zinc/73/28/63/345732863.db2.gz RTGGVWJYQSGLPR-NKWVEPMBSA-N 0 0 199.275 0.682 10 0 ACAERN Cn1nncc1[C@@H]1NCCCS1 306982435 345732871 /nfs/dbraw/zinc/73/28/71/345732871.db2.gz RRPSWZNYARNWTL-SSDOTTSWSA-N 0 0 184.268 0.540 10 0 ACAERN Cn1nncc1[C@H]1NCCCS1 306982436 345732948 /nfs/dbraw/zinc/73/29/48/345732948.db2.gz RRPSWZNYARNWTL-ZETCQYMHSA-N 0 0 184.268 0.540 10 0 ACAERN N#CN[C@H]1C[C@@H]2C[C@@H]2C1 306982305 345732998 /nfs/dbraw/zinc/73/29/98/345732998.db2.gz JDGXLRLCHOXPRK-KVSKUHBBSA-N 0 0 122.171 0.856 10 0 ACAERN C[C@@H]1C[C@H](N2CCC(=O)C2=O)CS1 306982455 345733007 /nfs/dbraw/zinc/73/30/07/345733007.db2.gz RTGGVWJYQSGLPR-RQJHMYQMSA-N 0 0 199.275 0.682 10 0 ACAERN C[C@H]1C[C@H](N2CCC(=O)C2=O)CS1 306982452 345733011 /nfs/dbraw/zinc/73/30/11/345733011.db2.gz RTGGVWJYQSGLPR-BQBZGAKWSA-N 0 0 199.275 0.682 10 0 ACAERN CN(Cc1nccs1)C(N)=S 306982428 345733124 /nfs/dbraw/zinc/73/31/24/345733124.db2.gz RQFJUPNRLGWBQT-UHFFFAOYSA-N 0 0 187.293 0.819 10 0 ACAERN CC[S@@](=O)Nc1c(N)cnn1C 306983021 345733583 /nfs/dbraw/zinc/73/35/83/345733583.db2.gz SILLTOVNGMQNQU-GFCCVEGCSA-N 0 0 188.256 0.098 10 0 ACAERN CC[S@](=O)Nc1c(N)cnn1C 306983022 345733638 /nfs/dbraw/zinc/73/36/38/345733638.db2.gz SILLTOVNGMQNQU-LBPRGKRZSA-N 0 0 188.256 0.098 10 0 ACAERN O=C(c1cn[nH]n1)c1ccns1 306982825 345733677 /nfs/dbraw/zinc/73/36/77/345733677.db2.gz JZTINVAMKDYWMI-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN O=C(OC1CCC1)[C@H]1CCN1 306983562 345733909 /nfs/dbraw/zinc/73/39/09/345733909.db2.gz TVRTXSNQCMKHCI-SSDOTTSWSA-N 0 0 155.197 0.444 10 0 ACAERN O=C(N[C@H]1CCOC1)c1cnoc1 306984355 345733948 /nfs/dbraw/zinc/73/39/48/345733948.db2.gz MAJSYZWAWCZRBN-ZETCQYMHSA-N 0 0 182.179 0.193 10 0 ACAERN Cn1ncc(-c2cncc(=S)[nH]2)n1 306984288 345734120 /nfs/dbraw/zinc/73/41/20/345734120.db2.gz LVOLMHQFJOPFJZ-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN O=C(N[C@@H]1CCOC1)c1cnoc1 306984353 345734132 /nfs/dbraw/zinc/73/41/32/345734132.db2.gz MAJSYZWAWCZRBN-SSDOTTSWSA-N 0 0 182.179 0.193 10 0 ACAERN Cc1ccn(Cc2ccnc(N)n2)n1 306984287 345734137 /nfs/dbraw/zinc/73/41/37/345734137.db2.gz LVMDDUDVLZBAPO-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CC1OCCO1 306983685 345734214 /nfs/dbraw/zinc/73/42/14/345734214.db2.gz TZYFTWMTVZCWPI-RNFRBKRXSA-N 0 0 185.223 0.274 10 0 ACAERN C[C@H]1CC[C@H](Cn2cc[nH]c2=O)O1 306985213 345734724 /nfs/dbraw/zinc/73/47/24/345734724.db2.gz MZOGFDNOEQEOFJ-JGVFFNPUSA-N 0 0 182.223 0.744 10 0 ACAERN C[C@@H]1CC[C@@H](Cn2cc[nH]c2=O)O1 306985214 345734767 /nfs/dbraw/zinc/73/47/67/345734767.db2.gz MZOGFDNOEQEOFJ-SFYZADRCSA-N 0 0 182.223 0.744 10 0 ACAERN C[C@@H]1CC[C@H](Cn2cc[nH]c2=O)O1 306985212 345734942 /nfs/dbraw/zinc/73/49/42/345734942.db2.gz MZOGFDNOEQEOFJ-HTQZYQBOSA-N 0 0 182.223 0.744 10 0 ACAERN C[C@H]1CC[C@@H](Cn2cc[nH]c2=O)O1 306985215 345734954 /nfs/dbraw/zinc/73/49/54/345734954.db2.gz MZOGFDNOEQEOFJ-YUMQZZPRSA-N 0 0 182.223 0.744 10 0 ACAERN CC(C)(O)CN1CCC(=O)C1 306985390 345734968 /nfs/dbraw/zinc/73/49/68/345734968.db2.gz NJKXWGIUSGTPOA-UHFFFAOYSA-N 0 0 157.213 0.032 10 0 ACAERN O=CN[C@@H]1CC12CCOCC2 306986558 345735348 /nfs/dbraw/zinc/73/53/48/345735348.db2.gz XRQFAMVPUGBOOM-SSDOTTSWSA-N 0 0 155.197 0.302 10 0 ACAERN C[C@@H]1C[C@@H](N2CC(=O)CC2=O)CS1 306985727 345735362 /nfs/dbraw/zinc/73/53/62/345735362.db2.gz NVWHQUWWLUXLIS-RNFRBKRXSA-N 0 0 199.275 0.682 10 0 ACAERN Cc1nn(C)cc1C(=O)N1CCCN1 306985739 345735363 /nfs/dbraw/zinc/73/53/63/345735363.db2.gz NWUZVNGXXGHFPQ-UHFFFAOYSA-N 0 0 194.238 0.079 10 0 ACAERN Cc1nnc(-c2nsnc2N)n1C 306986583 345735399 /nfs/dbraw/zinc/73/53/99/345735399.db2.gz OZUDPNSVXJEKGW-UHFFFAOYSA-N 0 0 196.239 0.224 10 0 ACAERN C[C@H]1C[C@H](N2CC(=O)CC2=O)CS1 306985725 345735405 /nfs/dbraw/zinc/73/54/05/345735405.db2.gz NVWHQUWWLUXLIS-BQBZGAKWSA-N 0 0 199.275 0.682 10 0 ACAERN CC1(C)CC2(COCC(=O)N2)C1 306985842 345735416 /nfs/dbraw/zinc/73/54/16/345735416.db2.gz WXBILKDPXIIIBY-UHFFFAOYSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1C[C@H](N2CC(=O)CC2=O)CS1 306985728 345735450 /nfs/dbraw/zinc/73/54/50/345735450.db2.gz NVWHQUWWLUXLIS-RQJHMYQMSA-N 0 0 199.275 0.682 10 0 ACAERN C[C@H]1C[C@@H](N2CC(=O)CC2=O)CS1 306985726 345735469 /nfs/dbraw/zinc/73/54/69/345735469.db2.gz NVWHQUWWLUXLIS-NKWVEPMBSA-N 0 0 199.275 0.682 10 0 ACAERN O=CN[C@H]1CC12CCOCC2 306986559 345735472 /nfs/dbraw/zinc/73/54/72/345735472.db2.gz XRQFAMVPUGBOOM-ZETCQYMHSA-N 0 0 155.197 0.302 10 0 ACAERN C[C@@H]1CC[C@H](CN2CCNC2=O)O1 306986857 345735798 /nfs/dbraw/zinc/73/57/98/345735798.db2.gz PKYZEEPGATWUQG-HTQZYQBOSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@H]1COCCCN1C(N)=S 306986790 345735819 /nfs/dbraw/zinc/73/58/19/345735819.db2.gz PHWAKOGQRCSDAS-LURJTMIESA-N 0 0 174.269 0.341 10 0 ACAERN Cc1nnsc1[C@@H](N)c1ncon1 306987146 345735843 /nfs/dbraw/zinc/73/58/43/345735843.db2.gz YIPFSQRISJRRSN-SCSAIBSYSA-N 0 0 197.223 0.278 10 0 ACAERN Cc1nnsc1[C@H](N)c1ncon1 306987145 345735899 /nfs/dbraw/zinc/73/58/99/345735899.db2.gz YIPFSQRISJRRSN-BYPYZUCNSA-N 0 0 197.223 0.278 10 0 ACAERN C[C@@H]1COCCCN1C(N)=S 306986791 345735915 /nfs/dbraw/zinc/73/59/15/345735915.db2.gz PHWAKOGQRCSDAS-ZCFIWIBFSA-N 0 0 174.269 0.341 10 0 ACAERN C[C@H]1CC[C@H](CN2CCNC2=O)O1 306986858 345735972 /nfs/dbraw/zinc/73/59/72/345735972.db2.gz PKYZEEPGATWUQG-JGVFFNPUSA-N 0 0 184.239 0.579 10 0 ACAERN Cn1ncnc1-c1ccc(=S)[nH]n1 306986837 345735997 /nfs/dbraw/zinc/73/59/97/345735997.db2.gz PKJJMGMTBUCCRE-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN C[C@H]1CC[C@@H](CN2CCNC2=O)O1 306986860 345736070 /nfs/dbraw/zinc/73/60/70/345736070.db2.gz PKYZEEPGATWUQG-YUMQZZPRSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@@H]1CC[C@@H](CN2CCNC2=O)O1 306986859 345736096 /nfs/dbraw/zinc/73/60/96/345736096.db2.gz PKYZEEPGATWUQG-SFYZADRCSA-N 0 0 184.239 0.579 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1cncnc1 306988060 345736414 /nfs/dbraw/zinc/73/64/14/345736414.db2.gz ZVEQSNIBNVSUBY-SVRRBLITSA-N 0 0 177.207 0.326 10 0 ACAERN N[C@@H](c1cn[nH]n1)c1ccns1 306987960 345736456 /nfs/dbraw/zinc/73/64/56/345736456.db2.gz QVPBVBSNRNWTOL-LURJTMIESA-N 0 0 181.224 0.309 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1cncnc1 306988059 345736475 /nfs/dbraw/zinc/73/64/75/345736475.db2.gz ZVEQSNIBNVSUBY-POYBYMJQSA-N 0 0 177.207 0.326 10 0 ACAERN N[C@H](c1cn[nH]n1)c1ccns1 306987961 345736536 /nfs/dbraw/zinc/73/65/36/345736536.db2.gz QVPBVBSNRNWTOL-ZCFIWIBFSA-N 0 0 181.224 0.309 10 0 ACAERN C=C(Cl)C(=O)N1CCNC1=O 306987939 345736544 /nfs/dbraw/zinc/73/65/44/345736544.db2.gz QUICIZHFVZHNRH-UHFFFAOYSA-N 0 0 174.587 0.291 10 0 ACAERN CC1(C(=O)N[C@@H]2CC[C@H]2O)CCC1 306988602 345736558 /nfs/dbraw/zinc/73/65/58/345736558.db2.gz GSQNJNIKNMWZMG-HTQZYQBOSA-N 0 0 183.251 0.816 10 0 ACAERN Cn1nnnc1NC1CC(C)(C)C1 306988069 345736562 /nfs/dbraw/zinc/73/65/62/345736562.db2.gz ZWIJVLHFGDHTRD-UHFFFAOYSA-N 0 0 181.243 0.811 10 0 ACAERN COC(=O)Cc1c(C)cncc1N 306988519 345736587 /nfs/dbraw/zinc/73/65/87/345736587.db2.gz GKMKMHUQDZTYGN-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCCO1 306988620 345736606 /nfs/dbraw/zinc/73/66/06/345736606.db2.gz GTACTZUIRYASRJ-CSMHCCOUSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1cncnc1 306988058 345736624 /nfs/dbraw/zinc/73/66/24/345736624.db2.gz ZVEQSNIBNVSUBY-HTRCEHHLSA-N 0 0 177.207 0.326 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1cncnc1 306988061 345736660 /nfs/dbraw/zinc/73/66/60/345736660.db2.gz ZVEQSNIBNVSUBY-XPUUQOCRSA-N 0 0 177.207 0.326 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)[C@@H]1CCCO1 306988622 345736675 /nfs/dbraw/zinc/73/66/75/345736675.db2.gz GTACTZUIRYASRJ-RNJXMRFFSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)[C@@H]1CCCO1 306988621 345736714 /nfs/dbraw/zinc/73/67/14/345736714.db2.gz GTACTZUIRYASRJ-FXQIFTODSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@]1(C2CCC2)CC(=O)NC1=O 306989381 345736922 /nfs/dbraw/zinc/73/69/22/345736922.db2.gz HISJBDNSQJTBFE-VIFPVBQESA-N 0 0 167.208 0.839 10 0 ACAERN C[C@H]1CCN(C(=O)c2nc[nH]n2)[C@@H]1C 306989361 345736927 /nfs/dbraw/zinc/73/69/27/345736927.db2.gz HEOFGCHDEHCWSY-NKWVEPMBSA-N 0 0 194.238 0.675 10 0 ACAERN C[C@]1(C2CCC2)CC(=O)NC1=O 306989380 345736959 /nfs/dbraw/zinc/73/69/59/345736959.db2.gz HISJBDNSQJTBFE-SECBINFHSA-N 0 0 167.208 0.839 10 0 ACAERN O=CNCCC(F)F 306989535 345736963 /nfs/dbraw/zinc/73/69/63/345736963.db2.gz HOXXTZYWLDVMDY-UHFFFAOYSA-N 0 0 123.102 0.388 10 0 ACAERN Cc1n[nH]c(C)c1N[S@](C)=O 306988987 345736984 /nfs/dbraw/zinc/73/69/84/345736984.db2.gz GUMOBPBCZSZTJR-NSHDSACASA-N 0 0 173.241 0.732 10 0 ACAERN Cc1n[nH]c(C)c1N[S@@](C)=O 306988986 345737029 /nfs/dbraw/zinc/73/70/29/345737029.db2.gz GUMOBPBCZSZTJR-LLVKDONJSA-N 0 0 173.241 0.732 10 0 ACAERN Cc1nccnc1N[C@@H]1C[C@H]1CO 306988816 345737051 /nfs/dbraw/zinc/73/70/51/345737051.db2.gz BEMMFWXPRNXULY-JGVFFNPUSA-N 0 0 179.223 0.578 10 0 ACAERN C[C@H]1CCN(C(=O)c2nc[nH]n2)[C@H]1C 306989358 345737069 /nfs/dbraw/zinc/73/70/69/345737069.db2.gz HEOFGCHDEHCWSY-BQBZGAKWSA-N 0 0 194.238 0.675 10 0 ACAERN C[C@H]1[C@H](C)CCN1C(=O)c1nc[nH]n1 306989367 345737292 /nfs/dbraw/zinc/73/72/92/345737292.db2.gz HEOFGCHDEHCWSY-RQJHMYQMSA-N 0 0 194.238 0.675 10 0 ACAERN CC1(C)C[C@H](NC#N)CO1 306989795 345737588 /nfs/dbraw/zinc/73/75/88/345737588.db2.gz SKXGWVGQJAVGPZ-LURJTMIESA-N 0 0 140.186 0.625 10 0 ACAERN CC1(C)C[C@@H](NC#N)CO1 306989796 345737836 /nfs/dbraw/zinc/73/78/36/345737836.db2.gz SKXGWVGQJAVGPZ-ZCFIWIBFSA-N 0 0 140.186 0.625 10 0 ACAERN Cc1c[nH]nc1-c1nnc([C@@H](C)N)o1 306989927 345737886 /nfs/dbraw/zinc/73/78/86/345737886.db2.gz IBVSWARSQIAHDZ-RXMQYKEDSA-N 0 0 193.210 0.788 10 0 ACAERN O=C(NC1COC1)C1CC(F)(F)C1 306990744 345737892 /nfs/dbraw/zinc/73/78/92/345737892.db2.gz JIQGIBNOZDJNMB-UHFFFAOYSA-N 0 0 191.177 0.547 10 0 ACAERN Cc1c[nH]nc1-c1nnc([C@H](C)N)o1 306989928 345737898 /nfs/dbraw/zinc/73/78/98/345737898.db2.gz IBVSWARSQIAHDZ-YFKPBYRVSA-N 0 0 193.210 0.788 10 0 ACAERN NNC(=S)N[C@H]1CC2CCC1CC2 306991198 345738309 /nfs/dbraw/zinc/73/83/09/345738309.db2.gz JZLILVXHFYUPFR-RRQHEKLDSA-N 0 0 199.323 0.903 10 0 ACAERN CN(C)C(C)(C)C(=O)c1cn(C)nn1 306990958 345738323 /nfs/dbraw/zinc/73/83/23/345738323.db2.gz UORAXEMHVSOVDT-UHFFFAOYSA-N 0 0 196.254 0.338 10 0 ACAERN Cn1cnnc1C(=O)c1ccco1 306990767 345738416 /nfs/dbraw/zinc/73/84/16/345738416.db2.gz JJYZAHDVBVRTQQ-UHFFFAOYSA-N 0 0 177.163 0.639 10 0 ACAERN Cc1nccn1CCNC#N 306990774 345738484 /nfs/dbraw/zinc/73/84/84/345738484.db2.gz JKGOUGADVFELDY-UHFFFAOYSA-N 0 0 150.185 0.262 10 0 ACAERN Cn1ncc(NC(N)=O)c1C(F)F 306991923 345738706 /nfs/dbraw/zinc/73/87/06/345738706.db2.gz VXUUBARTLZNBDE-UHFFFAOYSA-N 0 0 190.153 0.848 10 0 ACAERN CC(C)[S@@](=O)n1cc(N)cn1 306993309 345739301 /nfs/dbraw/zinc/73/93/01/345739301.db2.gz YXPUTRIEIXIXIM-LLVKDONJSA-N 0 0 173.241 0.386 10 0 ACAERN N[C@@H](c1cnccn1)c1ccns1 306992833 345739305 /nfs/dbraw/zinc/73/93/05/345739305.db2.gz XNEAWLDSPLPXJV-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Cc1cnn(C)n1 306993108 345739310 /nfs/dbraw/zinc/73/93/10/345739310.db2.gz YEGARNAWDKXLBG-XPUUQOCRSA-N 0 0 179.223 0.583 10 0 ACAERN N[C@H](c1cnccn1)c1ccns1 306992832 345739368 /nfs/dbraw/zinc/73/93/68/345739368.db2.gz XNEAWLDSPLPXJV-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)Cc1cnn(C)n1 306993105 345739401 /nfs/dbraw/zinc/73/94/01/345739401.db2.gz YEGARNAWDKXLBG-HTRCEHHLSA-N 0 0 179.223 0.583 10 0 ACAERN NC(=S)NCCCF 306992763 345739474 /nfs/dbraw/zinc/73/94/74/345739474.db2.gz XHKQQZKLSPDNEZ-UHFFFAOYSA-N 0 0 136.195 0.179 10 0 ACAERN C[C@H]1C[C@H]1C(=O)Cc1cnn(C)n1 306993106 345739509 /nfs/dbraw/zinc/73/95/09/345739509.db2.gz YEGARNAWDKXLBG-POYBYMJQSA-N 0 0 179.223 0.583 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Cc1cnn(C)n1 306993107 345739529 /nfs/dbraw/zinc/73/95/29/345739529.db2.gz YEGARNAWDKXLBG-SVRRBLITSA-N 0 0 179.223 0.583 10 0 ACAERN CC(C)[S@](=O)n1cc(N)cn1 306993310 345739531 /nfs/dbraw/zinc/73/95/31/345739531.db2.gz YXPUTRIEIXIXIM-NSHDSACASA-N 0 0 173.241 0.386 10 0 ACAERN C[S@](=O)Nc1ncccc1N 306994367 345739929 /nfs/dbraw/zinc/73/99/29/345739929.db2.gz NITKVKVJVNYHOB-NSHDSACASA-N 0 0 171.225 0.369 10 0 ACAERN c1n[nH]nc1CNC1CSC1 306993481 345739985 /nfs/dbraw/zinc/73/99/85/345739985.db2.gz ZMGXOJCXDOLWQF-UHFFFAOYSA-N 0 0 170.241 0.010 10 0 ACAERN CCNC(=O)c1c(C)nn(C)c1N 306993818 345740007 /nfs/dbraw/zinc/74/00/07/345740007.db2.gz LUBGEKRBJAMWGE-UHFFFAOYSA-N 0 0 182.227 0.060 10 0 ACAERN C[S@@](=O)Nc1ncccc1N 306994366 345740027 /nfs/dbraw/zinc/74/00/27/345740027.db2.gz NITKVKVJVNYHOB-LLVKDONJSA-N 0 0 171.225 0.369 10 0 ACAERN CCNC(=O)C1=CCC1 306993953 345740050 /nfs/dbraw/zinc/74/00/50/345740050.db2.gz MEBPRLXMGOMNIF-UHFFFAOYSA-N 0 0 125.171 0.843 10 0 ACAERN Nc1nncn1NC(=O)C1CCCC1 306994204 345740063 /nfs/dbraw/zinc/74/00/63/345740063.db2.gz MXEOJINDHKVTOI-UHFFFAOYSA-N 0 0 195.226 0.121 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)NC 306995034 345740383 /nfs/dbraw/zinc/74/03/83/345740383.db2.gz OZQBLOIFVAZJQK-NTSWFWBYSA-N 0 0 145.202 0.139 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)NC 306995037 345740389 /nfs/dbraw/zinc/74/03/89/345740389.db2.gz OZQBLOIFVAZJQK-WDSKDSINSA-N 0 0 145.202 0.139 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)NC 306995035 345740476 /nfs/dbraw/zinc/74/04/76/345740476.db2.gz OZQBLOIFVAZJQK-PHDIDXHHSA-N 0 0 145.202 0.139 10 0 ACAERN Cn1cnnc1[C@@H](N)c1ccoc1 306995422 345740534 /nfs/dbraw/zinc/74/05/34/345740534.db2.gz QFIGKJDMLNRHPD-ZETCQYMHSA-N 0 0 178.195 0.456 10 0 ACAERN CSc1nn(C)cc1C(N)=O 306994612 345740523 /nfs/dbraw/zinc/74/05/23/345740523.db2.gz OCYDCTPLKCNQFF-UHFFFAOYSA-N 0 0 171.225 0.241 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)NC 306995036 345740543 /nfs/dbraw/zinc/74/05/43/345740543.db2.gz OZQBLOIFVAZJQK-RITPCOANSA-N 0 0 145.202 0.139 10 0 ACAERN Nc1n[nH]cc1C(=O)c1cscn1 306994961 345740603 /nfs/dbraw/zinc/74/06/03/345740603.db2.gz OUQKMYXJGAIVRR-UHFFFAOYSA-N 0 0 194.219 0.679 10 0 ACAERN Cn1cnnc1[C@H](N)c1ccoc1 306995421 345740615 /nfs/dbraw/zinc/74/06/15/345740615.db2.gz QFIGKJDMLNRHPD-SSDOTTSWSA-N 0 0 178.195 0.456 10 0 ACAERN CC1=CCN(C(=O)CC(N)=O)CC1 306996000 345740871 /nfs/dbraw/zinc/74/08/71/345740871.db2.gz RKHVAXBBMXLGMX-UHFFFAOYSA-N 0 0 182.223 0.040 10 0 ACAERN CN(C)C1CN(C2=NC(=O)CS2)C1 306995863 345740906 /nfs/dbraw/zinc/74/09/06/345740906.db2.gz RETZSUDWCXSVTQ-UHFFFAOYSA-N 0 0 199.279 0.599 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)NC1=CCC(=O)N1 306996168 345740967 /nfs/dbraw/zinc/74/09/67/345740967.db2.gz RXFIZWSNSPAMFO-RITPCOANSA-N 0 0 180.207 0.120 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NC1=CCC(=O)N1 306996167 345741071 /nfs/dbraw/zinc/74/10/71/345741071.db2.gz RXFIZWSNSPAMFO-NTSWFWBYSA-N 0 0 180.207 0.120 10 0 ACAERN CCN1C(=O)CNC12CCCC2 306997150 345741436 /nfs/dbraw/zinc/74/14/36/345741436.db2.gz VFNCQCJYYJIQAK-UHFFFAOYSA-N 0 0 168.240 0.708 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)C1CC(=O)C1 306997349 345741499 /nfs/dbraw/zinc/74/14/99/345741499.db2.gz VXEIUZXNPHGAER-BQBZGAKWSA-N 0 0 181.235 0.975 10 0 ACAERN C[C@H](O)[C@@H](C)S[C@@H]1CCNC1=O 306997077 345741527 /nfs/dbraw/zinc/74/15/27/345741527.db2.gz UYHAJADLLHIHJA-RRKCRQDMSA-N 0 0 189.280 0.377 10 0 ACAERN C[C@H](O)[C@H](C)S[C@@H]1CCNC1=O 306997076 345741552 /nfs/dbraw/zinc/74/15/52/345741552.db2.gz UYHAJADLLHIHJA-LYFYHCNISA-N 0 0 189.280 0.377 10 0 ACAERN CCC(=O)N[C@@H]1CCN(CC)C1=O 306997236 345741563 /nfs/dbraw/zinc/74/15/63/345741563.db2.gz VMHFSENPWSZUFV-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)C1CC(=O)C1 306997350 345741574 /nfs/dbraw/zinc/74/15/74/345741574.db2.gz VXEIUZXNPHGAER-KNVOCYPGSA-N 0 0 181.235 0.975 10 0 ACAERN CN1C(=O)N=C(N)[C@@]12CCC2(C)C 306997437 345741591 /nfs/dbraw/zinc/74/15/91/345741591.db2.gz WEDOFHZZPLSDAE-SECBINFHSA-N 0 0 181.239 0.968 10 0 ACAERN CNC(=O)N1CCc2ccncc21 306997398 345741601 /nfs/dbraw/zinc/74/16/01/345741601.db2.gz WCFAWSKUDCGXEM-UHFFFAOYSA-N 0 0 177.207 0.784 10 0 ACAERN C[C@H](O)[C@@H](C)S[C@H]1CCNC1=O 306997078 345741624 /nfs/dbraw/zinc/74/16/24/345741624.db2.gz UYHAJADLLHIHJA-XVMARJQXSA-N 0 0 189.280 0.377 10 0 ACAERN CCC(=O)N[C@H]1CCN(CC)C1=O 306997237 345741688 /nfs/dbraw/zinc/74/16/88/345741688.db2.gz VMHFSENPWSZUFV-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN CC[C@H](O)C(=O)N[C@@H]1C[C@H]1C 306997249 345741695 /nfs/dbraw/zinc/74/16/95/345741695.db2.gz VNMZGPDSJHLZSK-QYNIQEEDSA-N 0 0 157.213 0.282 10 0 ACAERN CN1CN(CC2CC2)CC1=O 306996884 345741713 /nfs/dbraw/zinc/74/17/13/345741713.db2.gz UIYAVVCUXTUGLE-UHFFFAOYSA-N 0 0 154.213 0.128 10 0 ACAERN CC[C@@H](O)C(=O)N[C@@H]1C[C@H]1C 306997248 345741714 /nfs/dbraw/zinc/74/17/14/345741714.db2.gz VNMZGPDSJHLZSK-FSDSQADBSA-N 0 0 157.213 0.282 10 0 ACAERN Cc1cn2c(n1)CN(C(N)=O)CC2 306997307 345741726 /nfs/dbraw/zinc/74/17/26/345741726.db2.gz VRIDNXKMTAVYCE-UHFFFAOYSA-N 0 0 180.211 0.086 10 0 ACAERN CN1C(=O)N=C(N)[C@]12CCC2(C)C 306997438 345741743 /nfs/dbraw/zinc/74/17/43/345741743.db2.gz WEDOFHZZPLSDAE-VIFPVBQESA-N 0 0 181.239 0.968 10 0 ACAERN Cn1cnc([C@@H](O)c2ccc[nH]2)c1 306998083 345741998 /nfs/dbraw/zinc/74/19/98/345741998.db2.gz AXGXYLNXRRDPMR-VIFPVBQESA-N 0 0 177.207 0.830 10 0 ACAERN O=C1C[C@@H](c2csnn2)N1 306998137 345741993 /nfs/dbraw/zinc/74/19/93/345741993.db2.gz XRKGXRMDHKAOSY-VKHMYHEASA-N 0 0 155.182 0.099 10 0 ACAERN Nc1c(CC2CCCC2)ncn1N 306998445 345742121 /nfs/dbraw/zinc/74/21/21/345742121.db2.gz BQHXMSFOEMUUPK-UHFFFAOYSA-N 0 0 180.255 0.912 10 0 ACAERN CNC(=O)C(F)(F)C(C)(C)O 306998416 345742142 /nfs/dbraw/zinc/74/21/42/345742142.db2.gz YFCOUDCFGKWYDN-UHFFFAOYSA-N 0 0 167.155 0.139 10 0 ACAERN CNc1ncnc2sc(=O)[nH]c12 306997894 345742195 /nfs/dbraw/zinc/74/21/95/345742195.db2.gz ALZMIFLSWNDXAV-UHFFFAOYSA-N 0 0 182.208 0.834 10 0 ACAERN O=C1NCCN1CC1=CCCOC1 306997899 345742216 /nfs/dbraw/zinc/74/22/16/345742216.db2.gz AMVYZULDODNNJV-UHFFFAOYSA-N 0 0 182.223 0.358 10 0 ACAERN Cn1cnc([C@H](O)c2ccc[nH]2)c1 306998082 345742261 /nfs/dbraw/zinc/74/22/61/345742261.db2.gz AXGXYLNXRRDPMR-SECBINFHSA-N 0 0 177.207 0.830 10 0 ACAERN O=C1C[C@H](c2csnn2)N1 306998136 345742263 /nfs/dbraw/zinc/74/22/63/345742263.db2.gz XRKGXRMDHKAOSY-GSVOUGTGSA-N 0 0 155.182 0.099 10 0 ACAERN O=c1[nH]ccn1CCC(F)F 306999470 345742577 /nfs/dbraw/zinc/74/25/77/345742577.db2.gz BKISOBAMWYSGIZ-UHFFFAOYSA-N 0 0 162.139 0.832 10 0 ACAERN CCN1C(=O)[C@H](C)NC1(C)C 306999355 345742490 /nfs/dbraw/zinc/74/24/90/345742490.db2.gz ZXVNGSRMWAMVIR-LURJTMIESA-N 0 0 156.229 0.563 10 0 ACAERN O=C1CCC[C@H]1CN1CC(O)C1 306999473 345742580 /nfs/dbraw/zinc/74/25/80/345742580.db2.gz AHAUNQCCQBTCFL-ZETCQYMHSA-N 0 0 169.224 0.032 10 0 ACAERN CCCn1nccc1NC(=O)[C@H](C)[NH3+] 306999146 345742634 /nfs/dbraw/zinc/74/26/34/345742634.db2.gz ZGEXKYKFYIPTTL-ZETCQYMHSA-N 0 0 196.254 0.579 10 0 ACAERN O=C1CCC[C@@H]1CN1CC(O)C1 306999471 345742794 /nfs/dbraw/zinc/74/27/94/345742794.db2.gz AHAUNQCCQBTCFL-SSDOTTSWSA-N 0 0 169.224 0.032 10 0 ACAERN c1nnc(C[NH2+][C@H]2CC[C@@H]3C[C@H]23)[nH]1 306999318 345742808 /nfs/dbraw/zinc/74/28/08/345742808.db2.gz ZUVCPHORMAWUEZ-CSMHCCOUSA-N 0 0 178.239 0.693 10 0 ACAERN CCN1C(=O)[C@@H](C)NC1(C)C 306999356 345742832 /nfs/dbraw/zinc/74/28/32/345742832.db2.gz ZXVNGSRMWAMVIR-ZCFIWIBFSA-N 0 0 156.229 0.563 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1ccncc1 306999868 345743056 /nfs/dbraw/zinc/74/30/56/345743056.db2.gz ANWQKKUSQPXEDB-VXNVDRBHSA-N 0 0 176.219 0.931 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1ccncc1 306999859 345743083 /nfs/dbraw/zinc/74/30/83/345743083.db2.gz ANWQKKUSQPXEDB-IONNQARKSA-N 0 0 176.219 0.931 10 0 ACAERN Nc1cnc(-c2cn[nH]c2)nc1 306999792 345743085 /nfs/dbraw/zinc/74/30/85/345743085.db2.gz AZQXWBLFHIIYTQ-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1ccncc1 306999845 345743101 /nfs/dbraw/zinc/74/31/01/345743101.db2.gz ANWQKKUSQPXEDB-APPZFPTMSA-N 0 0 176.219 0.931 10 0 ACAERN C[C@H]1CC[C@@]12CC(=O)NC2=O 306999948 345743102 /nfs/dbraw/zinc/74/31/02/345743102.db2.gz DFZFUOWGMPMHKZ-YLWLKBPMSA-N 0 0 153.181 0.449 10 0 ACAERN C[C@@H]1CC[C@]12CC(=O)NC2=O 306999943 345743180 /nfs/dbraw/zinc/74/31/80/345743180.db2.gz DFZFUOWGMPMHKZ-XRGYYRRGSA-N 0 0 153.181 0.449 10 0 ACAERN Cc1cnc(Cl)nc1N1CC(O)C1 306999767 345743229 /nfs/dbraw/zinc/74/32/29/345743229.db2.gz BHQGGUHFXBFNBX-UHFFFAOYSA-N 0 0 199.641 0.619 10 0 ACAERN O=c1cc(Cl)[nH]c(=O)n1CCF 306999912 345743267 /nfs/dbraw/zinc/74/32/67/345743267.db2.gz DFCOPUBGGYXTGP-UHFFFAOYSA-N 0 0 192.577 0.572 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1ccncc1 306999853 345743294 /nfs/dbraw/zinc/74/32/94/345743294.db2.gz ANWQKKUSQPXEDB-CBAPKCEASA-N 0 0 176.219 0.931 10 0 ACAERN C/C=C/CNc1nnnn1C 306999641 345743326 /nfs/dbraw/zinc/74/33/26/345743326.db2.gz BGNJFOUOKKWCCL-ONEGZZNKSA-N 0 0 153.189 0.198 10 0 ACAERN CC1(C)CCN(C[C@H]2CO2)C1=O 307000136 345743369 /nfs/dbraw/zinc/74/33/69/345743369.db2.gz ACLALPLCWPCYKE-ZETCQYMHSA-N 0 0 169.224 0.644 10 0 ACAERN C[C@@H]1CC[C@@]12CC(=O)NC2=O 306999932 345743379 /nfs/dbraw/zinc/74/33/79/345743379.db2.gz DFZFUOWGMPMHKZ-SVGQVSJJSA-N 0 0 153.181 0.449 10 0 ACAERN C[C@H]1CC[C@]12CC(=O)NC2=O 306999939 345743383 /nfs/dbraw/zinc/74/33/83/345743383.db2.gz DFZFUOWGMPMHKZ-XNCJUZBTSA-N 0 0 153.181 0.449 10 0 ACAERN OCc1ccnc(-c2cn[nH]c2)n1 306999624 345743465 /nfs/dbraw/zinc/74/34/65/345743465.db2.gz BLCUIKLLXMLAES-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN CN(C)c1ncccc1NCC(N)=O 307000477 345743885 /nfs/dbraw/zinc/74/38/85/345743885.db2.gz BTZGTJRTXBEIAS-UHFFFAOYSA-N 0 0 194.238 0.045 10 0 ACAERN CC[C@@H](NC(C)=O)[C@@H]1CCOC1 307001944 345744231 /nfs/dbraw/zinc/74/42/31/345744231.db2.gz CGILHIYZYKEVTM-RKDXNWHRSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@H](NC(C)=O)[C@@H]1CCOC1 307001937 345744241 /nfs/dbraw/zinc/74/42/41/345744241.db2.gz CGILHIYZYKEVTM-BDAKNGLRSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@H](n1cnc(N)n1)C(F)(F)F 307001275 345744344 /nfs/dbraw/zinc/74/43/44/345744344.db2.gz HTNMSJPOMBPBLG-VKHMYHEASA-N 0 0 180.133 0.984 10 0 ACAERN C[C@H](O)CNc1ncc(F)cc1N 307001500 345744370 /nfs/dbraw/zinc/74/43/70/345744370.db2.gz BXGUDTGNIKJDTF-YFKPBYRVSA-N 0 0 185.202 0.596 10 0 ACAERN O=c1[n-]c(C[NH2+]C2CCCCC2)n[nH]1 307001842 345744375 /nfs/dbraw/zinc/74/43/75/345744375.db2.gz CCJSFOLKPMZOTF-UHFFFAOYSA-N 0 0 196.254 0.520 10 0 ACAERN CNC(=S)NCc1csnn1 307001762 345744446 /nfs/dbraw/zinc/74/44/46/345744446.db2.gz AOGRUXBKEDEYIA-UHFFFAOYSA-N 0 0 188.281 0.132 10 0 ACAERN CC[C@@H](NC(C)=O)[C@H]1CCOC1 307001939 345744472 /nfs/dbraw/zinc/74/44/72/345744472.db2.gz CGILHIYZYKEVTM-DTWKUNHWSA-N 0 0 171.240 0.938 10 0 ACAERN O=C1CCN(c2cnc(Cl)cn2)C1 307001788 345744533 /nfs/dbraw/zinc/74/45/33/345744533.db2.gz AQDBJHLXOHRQGT-UHFFFAOYSA-N 0 0 197.625 0.909 10 0 ACAERN C[C@@H](n1cnc(N)n1)C(F)(F)F 307001272 345744546 /nfs/dbraw/zinc/74/45/46/345744546.db2.gz HTNMSJPOMBPBLG-GSVOUGTGSA-N 0 0 180.133 0.984 10 0 ACAERN CC[C@H](NC(C)=O)[C@H]1CCOC1 307001941 345744577 /nfs/dbraw/zinc/74/45/77/345744577.db2.gz CGILHIYZYKEVTM-IUCAKERBSA-N 0 0 171.240 0.938 10 0 ACAERN O=C1NCCC[C@@H]1Cc1cnsn1 307002654 345744837 /nfs/dbraw/zinc/74/48/37/345744837.db2.gz CPDLBPWVQKDSFZ-ZCFIWIBFSA-N 0 0 197.263 0.607 10 0 ACAERN C[C@@]1(c2cc(N)n[nH]2)C[C@@H]1F 307002119 345744847 /nfs/dbraw/zinc/74/48/47/345744847.db2.gz CLUYMAZHLPVKNH-MHTLYPKNSA-N 0 0 155.176 0.991 10 0 ACAERN C[C@@H]1C[C@H](O)CN1c1cc(N)ns1 307002414 345744866 /nfs/dbraw/zinc/74/48/66/345744866.db2.gz FQLKDGFNVOVTHO-RITPCOANSA-N 0 0 199.279 0.685 10 0 ACAERN Cc1nocc1CN1CCC(=O)C1 307002680 345744872 /nfs/dbraw/zinc/74/48/72/345744872.db2.gz CRAXDUXXIKAZCL-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN C[C@]1(c2cc(N)n[nH]2)C[C@@H]1F 307002117 345744936 /nfs/dbraw/zinc/74/49/36/345744936.db2.gz CLUYMAZHLPVKNH-FFWSUHOLSA-N 0 0 155.176 0.991 10 0 ACAERN O=C1NCCC[C@H]1Cc1cnsn1 307002653 345744989 /nfs/dbraw/zinc/74/49/89/345744989.db2.gz CPDLBPWVQKDSFZ-LURJTMIESA-N 0 0 197.263 0.607 10 0 ACAERN C[C@H]1C[C@@H](O)CN1c1cc(N)ns1 307002410 345745000 /nfs/dbraw/zinc/74/50/00/345745000.db2.gz FQLKDGFNVOVTHO-NTSWFWBYSA-N 0 0 199.279 0.685 10 0 ACAERN C[C@H]1C[C@H](O)CN1c1cc(N)ns1 307002416 345745003 /nfs/dbraw/zinc/74/50/03/345745003.db2.gz FQLKDGFNVOVTHO-WDSKDSINSA-N 0 0 199.279 0.685 10 0 ACAERN C[C@]1(c2cc(N)n[nH]2)C[C@H]1F 307002114 345745027 /nfs/dbraw/zinc/74/50/27/345745027.db2.gz CLUYMAZHLPVKNH-FBCQKBJTSA-N 0 0 155.176 0.991 10 0 ACAERN C[C@@H]1C[C@@H](O)CN1c1cc(N)ns1 307002412 345745043 /nfs/dbraw/zinc/74/50/43/345745043.db2.gz FQLKDGFNVOVTHO-PHDIDXHHSA-N 0 0 199.279 0.685 10 0 ACAERN C[C@@]1(c2cc(N)n[nH]2)C[C@H]1F 307002113 345745112 /nfs/dbraw/zinc/74/51/12/345745112.db2.gz CLUYMAZHLPVKNH-CLZZGJSISA-N 0 0 155.176 0.991 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](O)CC[C@H]1C 307003171 345745287 /nfs/dbraw/zinc/74/52/87/345745287.db2.gz DDDVWPVLJFPWDG-CSMHCCOUSA-N 0 0 187.239 0.305 10 0 ACAERN Cn1ncnc1CC(=O)C(C)(C)F 307003594 345745662 /nfs/dbraw/zinc/74/56/62/345745662.db2.gz DMGCKEYOZCSXKC-UHFFFAOYSA-N 0 0 185.202 0.675 10 0 ACAERN Cn1nncc1-c1nccc(Cl)n1 307003658 345745722 /nfs/dbraw/zinc/74/57/22/345745722.db2.gz IXESOHJRQPXTOU-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN Cn1ccnc1C(=O)c1ccc[nH]1 307003379 345745819 /nfs/dbraw/zinc/74/58/19/345745819.db2.gz DDJKIIXNPPMRGP-UHFFFAOYSA-N 0 0 175.191 0.979 10 0 ACAERN CNC(=O)c1cc(C(=O)OC)co1 307003986 345745832 /nfs/dbraw/zinc/74/58/32/345745832.db2.gz DJECIZTVCNJMKN-UHFFFAOYSA-N 0 0 183.163 0.426 10 0 ACAERN Cc1nnc([C@H](C)NC#N)s1 307003679 345745838 /nfs/dbraw/zinc/74/58/38/345745838.db2.gz JAUHZWMBWIWWCF-BYPYZUCNSA-N 0 0 168.225 0.978 10 0 ACAERN Cc1cc(C[C@H](C)NC(N)=O)[nH]n1 307003344 345745866 /nfs/dbraw/zinc/74/58/66/345745866.db2.gz CZBDFOUKXZPKRQ-YFKPBYRVSA-N 0 0 182.227 0.317 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H](C)C(F)F 307004012 345746173 /nfs/dbraw/zinc/74/61/73/345746173.db2.gz DKZPELYVDSAATM-WHFBIAKZSA-N 0 0 178.182 0.418 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H](C)C(F)F 307004011 345746210 /nfs/dbraw/zinc/74/62/10/345746210.db2.gz DKZPELYVDSAATM-UHNVWZDZSA-N 0 0 178.182 0.418 10 0 ACAERN Cc1nc(Cn2cccc2)n[nH]1 307004474 345746297 /nfs/dbraw/zinc/74/62/97/345746297.db2.gz JQGBIXSAPQWNQB-UHFFFAOYSA-N 0 0 162.196 0.963 10 0 ACAERN C[C@@H]1NCC(=O)N1[C@H](C)C(F)F 307004010 345746327 /nfs/dbraw/zinc/74/63/27/345746327.db2.gz DKZPELYVDSAATM-RFZPGFLSSA-N 0 0 178.182 0.418 10 0 ACAERN CONCc1nc(C)cc(=O)[nH]1 307004041 345746361 /nfs/dbraw/zinc/74/63/61/345746361.db2.gz DOHDPWYBLXURRT-UHFFFAOYSA-N 0 0 169.184 0.142 10 0 ACAERN C[C@@H](C(F)F)N1C(=O)CN[C@H]1C 307004009 345746380 /nfs/dbraw/zinc/74/63/80/345746380.db2.gz DKZPELYVDSAATM-CRCLSJGQSA-N 0 0 178.182 0.418 10 0 ACAERN CSCc1nc(-c2ncon2)no1 307004945 345746535 /nfs/dbraw/zinc/74/65/35/345746535.db2.gz DZZOPNBRLLKOKA-UHFFFAOYSA-N 0 0 198.207 0.983 10 0 ACAERN C[C@@H]1CC[C@H]1N1CCNC1=O 307005366 345746561 /nfs/dbraw/zinc/74/65/61/345746561.db2.gz DXJABLBDPAXZBZ-RNFRBKRXSA-N 0 0 154.213 0.810 10 0 ACAERN CCN1CC(=O)N[C@]1(C)C(C)C 307005364 345746585 /nfs/dbraw/zinc/74/65/85/345746585.db2.gz FEEKCQZVGNNENM-VIFPVBQESA-N 0 0 170.256 0.810 10 0 ACAERN CCN1CC(=O)N[C@@]1(C)C(C)C 307005360 345746671 /nfs/dbraw/zinc/74/66/71/345746671.db2.gz FEEKCQZVGNNENM-SECBINFHSA-N 0 0 170.256 0.810 10 0 ACAERN CCNC(=S)N1NC(=O)C[C@@H]1C 307005371 345746702 /nfs/dbraw/zinc/74/67/02/345746702.db2.gz FEKGWUBCMLJRIA-YFKPBYRVSA-N 0 0 187.268 0.006 10 0 ACAERN C[C@H]1CC[C@@H]1N1CCNC1=O 307005362 345746725 /nfs/dbraw/zinc/74/67/25/345746725.db2.gz DXJABLBDPAXZBZ-BQBZGAKWSA-N 0 0 154.213 0.810 10 0 ACAERN CCNC(=S)N1NC(=O)C[C@H]1C 307005367 345746747 /nfs/dbraw/zinc/74/67/47/345746747.db2.gz FEKGWUBCMLJRIA-RXMQYKEDSA-N 0 0 187.268 0.006 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])C[C@H](C(=O)[O-])C1 307004832 345746799 /nfs/dbraw/zinc/74/67/99/345746799.db2.gz DNAMVTKQRADGEA-XVMARJQXSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])C[C@@H](C(=O)[O-])C1 307004829 345746807 /nfs/dbraw/zinc/74/68/07/345746807.db2.gz DNAMVTKQRADGEA-ACZMJKKPSA-N 0 0 157.213 0.835 10 0 ACAERN Cc1ccnc(CNN)c1 307004994 345746818 /nfs/dbraw/zinc/74/68/18/345746818.db2.gz DUICVZUWAZVHII-UHFFFAOYSA-N 0 0 137.186 0.353 10 0 ACAERN C[C@@H]1CC[C@@H]1N1CCNC1=O 307005368 345746822 /nfs/dbraw/zinc/74/68/22/345746822.db2.gz DXJABLBDPAXZBZ-RQJHMYQMSA-N 0 0 154.213 0.810 10 0 ACAERN C[C@H]1CC[C@H]1N1CCNC1=O 307005365 345746977 /nfs/dbraw/zinc/74/69/77/345746977.db2.gz DXJABLBDPAXZBZ-NKWVEPMBSA-N 0 0 154.213 0.810 10 0 ACAERN Nc1ncn(C2(C(F)(F)F)CC2)n1 307004896 345746998 /nfs/dbraw/zinc/74/69/98/345746998.db2.gz FFRBCKLCUDCDHY-UHFFFAOYSA-N 0 0 192.144 0.912 10 0 ACAERN C[C@H]1CC[C@@]2(CNC(=O)CO2)C1 307006336 345747110 /nfs/dbraw/zinc/74/71/10/345747110.db2.gz FPDLHPIUSIWWFJ-CBAPKCEASA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1CC[C@@]2(CNC(=O)CO2)C1 307006335 345747120 /nfs/dbraw/zinc/74/71/20/345747120.db2.gz FPDLHPIUSIWWFJ-APPZFPTMSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1NCN(C2CC(C)(C)C2)C1=O 307006221 345747159 /nfs/dbraw/zinc/74/71/59/345747159.db2.gz KVGSNBGYTBYPPE-ZETCQYMHSA-N 0 0 182.267 0.953 10 0 ACAERN Cc1cnc(N[S@](C)=O)c(N)c1 307005590 345747177 /nfs/dbraw/zinc/74/71/77/345747177.db2.gz KINWTPWTQDHTBL-LBPRGKRZSA-N 0 0 185.252 0.678 10 0 ACAERN Cc1cnc(N[C@H](C)C(N)=O)c(C)c1 307005937 345747183 /nfs/dbraw/zinc/74/71/83/345747183.db2.gz FLJNXLSHQHMEDV-MRVPVSSYSA-N 0 0 193.250 0.984 10 0 ACAERN C[C@H]1CC[C@]2(CNC(=O)CO2)C1 307006337 345747234 /nfs/dbraw/zinc/74/72/34/345747234.db2.gz FPDLHPIUSIWWFJ-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)C12CSC2 307006395 345747273 /nfs/dbraw/zinc/74/72/73/345747273.db2.gz FTJZTCVAAPPSSD-RITPCOANSA-N 0 0 171.265 0.874 10 0 ACAERN Cc1cc(CN2CCNC2=O)ccn1 307005959 345747294 /nfs/dbraw/zinc/74/72/94/345747294.db2.gz FMBZVWSFVFXRGN-UHFFFAOYSA-N 0 0 191.234 0.915 10 0 ACAERN C[C@H]1NC(=O)[C@H](C)C12CSC2 307006393 345747298 /nfs/dbraw/zinc/74/72/98/345747298.db2.gz FTJZTCVAAPPSSD-NTSWFWBYSA-N 0 0 171.265 0.874 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)C12CSC2 307006397 345747317 /nfs/dbraw/zinc/74/73/17/345747317.db2.gz FTJZTCVAAPPSSD-WDSKDSINSA-N 0 0 171.265 0.874 10 0 ACAERN C[C@@H]1C(=O)N[C@H](C)C12CSC2 307006394 345747360 /nfs/dbraw/zinc/74/73/60/345747360.db2.gz FTJZTCVAAPPSSD-PHDIDXHHSA-N 0 0 171.265 0.874 10 0 ACAERN Cc1cnc(N[S@@](C)=O)c(N)c1 307005588 345747374 /nfs/dbraw/zinc/74/73/74/345747374.db2.gz KINWTPWTQDHTBL-GFCCVEGCSA-N 0 0 185.252 0.678 10 0 ACAERN C[C@@H]1CC[C@]2(CNC(=O)CO2)C1 307006338 345747431 /nfs/dbraw/zinc/74/74/31/345747431.db2.gz 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/nfs/dbraw/zinc/74/79/53/345747953.db2.gz LHINDRJJZICGIS-UHFFFAOYSA-N 0 0 181.243 0.987 10 0 ACAERN Cc1cscc1NS(N)(=O)=O 307006514 345747982 /nfs/dbraw/zinc/74/79/82/345747982.db2.gz GCZTXDLLMGMNJL-UHFFFAOYSA-N 0 0 192.265 0.672 10 0 ACAERN CCc1noc(C(F)(F)CN)n1 307007032 345747987 /nfs/dbraw/zinc/74/79/87/345747987.db2.gz GLMLHXFAVRXUKT-UHFFFAOYSA-N 0 0 177.154 0.683 10 0 ACAERN CON(C)C(=O)C1=CCOCC1 307006880 345748019 /nfs/dbraw/zinc/74/80/19/345748019.db2.gz GHDHLSKOYPNUFU-UHFFFAOYSA-N 0 0 171.196 0.353 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C 307006568 345748037 /nfs/dbraw/zinc/74/80/37/345748037.db2.gz KYWLBKPIUUFEPZ-GKROBHDKSA-N 0 0 157.213 0.688 10 0 ACAERN C1=CCN(CCNc2ncns2)C1 307007110 345748052 /nfs/dbraw/zinc/74/80/52/345748052.db2.gz GOYUKOBAVSYRRV-UHFFFAOYSA-N 0 0 196.279 0.822 10 0 ACAERN COCC[C@@]1(C)N(C)CC(=O)N1C 307007005 345748070 /nfs/dbraw/zinc/74/80/70/345748070.db2.gz GKSWVDGWJGGDOP-VIFPVBQESA-N 0 0 186.255 0.143 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C 307006567 345748085 /nfs/dbraw/zinc/74/80/85/345748085.db2.gz KYWLBKPIUUFEPZ-ATRFCDNQSA-N 0 0 157.213 0.688 10 0 ACAERN CC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C 307006569 345748100 /nfs/dbraw/zinc/74/81/00/345748100.db2.gz KYWLBKPIUUFEPZ-SHYZEUOFSA-N 0 0 157.213 0.688 10 0 ACAERN C[C@@]1(c2nnc(CN)o2)C[C@@H]1F 307007811 345748265 /nfs/dbraw/zinc/74/82/65/345748265.db2.gz HAHATIIRTMWRRR-MHTLYPKNSA-N 0 0 171.175 0.528 10 0 ACAERN CCNC(=O)N[C@H](C)C(F)F 307007874 345748323 /nfs/dbraw/zinc/74/83/23/345748323.db2.gz LYMNLPVOMIYFHM-SCSAIBSYSA-N 0 0 166.171 0.959 10 0 ACAERN CNc1nc(N(C)C)ncc1OC 307007793 345748437 /nfs/dbraw/zinc/74/84/37/345748437.db2.gz GYMBHKBVAATFJL-UHFFFAOYSA-N 0 0 182.227 0.593 10 0 ACAERN C[C@@]1(c2nnc(CN)o2)C[C@H]1F 307007807 345748470 /nfs/dbraw/zinc/74/84/70/345748470.db2.gz HAHATIIRTMWRRR-CLZZGJSISA-N 0 0 171.175 0.528 10 0 ACAERN CN(C)Nc1ccncc1C(N)=S 307007776 345748472 /nfs/dbraw/zinc/74/84/72/345748472.db2.gz GXZVVGSIJQKILY-UHFFFAOYSA-N 0 0 196.279 0.604 10 0 ACAERN CNC(=O)Nc1nnc(C)c(C)n1 307007669 345748583 /nfs/dbraw/zinc/74/85/83/345748583.db2.gz GLHOYYGQAPLQNX-UHFFFAOYSA-N 0 0 181.199 0.240 10 0 ACAERN C[C@]1(c2nnc(CN)o2)C[C@@H]1F 307007810 345748629 /nfs/dbraw/zinc/74/86/29/345748629.db2.gz HAHATIIRTMWRRR-FFWSUHOLSA-N 0 0 171.175 0.528 10 0 ACAERN CCOc1ccnc(N2CCCN2)n1 307007773 345748677 /nfs/dbraw/zinc/74/86/77/345748677.db2.gz GXUKIUQHVOEXPM-UHFFFAOYSA-N 0 0 194.238 0.590 10 0 ACAERN C[C@]1(c2nnc(CN)o2)C[C@H]1F 307007809 345748696 /nfs/dbraw/zinc/74/86/96/345748696.db2.gz HAHATIIRTMWRRR-FBCQKBJTSA-N 0 0 171.175 0.528 10 0 ACAERN Cc1cc(C(=O)N2CC([NH3+])C2)cs1 307007469 345748706 /nfs/dbraw/zinc/74/87/06/345748706.db2.gz GESYOEQIKKIYLU-UHFFFAOYSA-N 0 0 196.275 0.840 10 0 ACAERN CCNC(=O)N[C@@H](C)C(F)F 307007872 345748710 /nfs/dbraw/zinc/74/87/10/345748710.db2.gz LYMNLPVOMIYFHM-BYPYZUCNSA-N 0 0 166.171 0.959 10 0 ACAERN COc1cncnc1N[C@H](C)[C@@H](C)O 307008757 345748883 /nfs/dbraw/zinc/74/88/83/345748883.db2.gz HNHBJQVZKMUWAU-RNFRBKRXSA-N 0 0 197.238 0.666 10 0 ACAERN C[C@@H]1C[NH+]=C(S[C@@H]2CCOC2)N1 307008545 345748887 /nfs/dbraw/zinc/74/88/87/345748887.db2.gz GZXDKHNQTRJKMM-RNFRBKRXSA-N 0 0 186.280 0.856 10 0 ACAERN C[C@H]1C[NH+]=C(S[C@@H]2CCOC2)N1 307008544 345748925 /nfs/dbraw/zinc/74/89/25/345748925.db2.gz GZXDKHNQTRJKMM-NKWVEPMBSA-N 0 0 186.280 0.856 10 0 ACAERN Cc1noc(N[C@@H](C)C(C)(C)O)n1 307008785 345748930 /nfs/dbraw/zinc/74/89/30/345748930.db2.gz MRVXFDUAHSNRCM-YFKPBYRVSA-N 0 0 185.227 0.949 10 0 ACAERN COc1cncnc1N[C@@H](C)[C@H](C)O 307008753 345748967 /nfs/dbraw/zinc/74/89/67/345748967.db2.gz HNHBJQVZKMUWAU-BQBZGAKWSA-N 0 0 197.238 0.666 10 0 ACAERN CC(C)CSCCNN 307008548 345748994 /nfs/dbraw/zinc/74/89/94/345748994.db2.gz HADWYCDJLYLDDO-UHFFFAOYSA-N 0 0 148.275 0.839 10 0 ACAERN COc1cncnc1N[C@@H](C)[C@@H](C)O 307008755 345748995 /nfs/dbraw/zinc/74/89/95/345748995.db2.gz HNHBJQVZKMUWAU-NKWVEPMBSA-N 0 0 197.238 0.666 10 0 ACAERN Cc1cnc(N2CC(CO)C2)s1 307008168 345749057 /nfs/dbraw/zinc/74/90/57/345749057.db2.gz 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/nfs/dbraw/zinc/74/91/92/345749192.db2.gz GZXDKHNQTRJKMM-RQJHMYQMSA-N 0 0 186.280 0.856 10 0 ACAERN C[C@@H]1CC[C@]12OC(N)=NC2=O 307008438 345749212 /nfs/dbraw/zinc/74/92/12/345749212.db2.gz HMWSRNVHYVZNEE-FBCQKBJTSA-N 0 0 154.169 0.027 10 0 ACAERN C[C@H]1CC[C@@]12OC(N)=NC2=O 307008443 345749219 /nfs/dbraw/zinc/74/92/19/345749219.db2.gz HMWSRNVHYVZNEE-MHTLYPKNSA-N 0 0 154.169 0.027 10 0 ACAERN O=c1nccc([C@H]2CCOC2)[nH]1 307011682 345751053 /nfs/dbraw/zinc/75/10/53/345751053.db2.gz PDFUZLZAGHTJAG-LURJTMIESA-N 0 0 166.180 0.686 10 0 ACAERN Cc1nccc(CCC(N)=O)n1 307009201 345749522 /nfs/dbraw/zinc/74/95/22/345749522.db2.gz IFUADZJAGUVOAZ-UHFFFAOYSA-N 0 0 165.196 0.203 10 0 ACAERN Cc1nc(C)c([C@H](N)C(N)=O)s1 307009078 345749550 /nfs/dbraw/zinc/74/95/50/345749550.db2.gz MVJAXTZMJIPRHL-YFKPBYRVSA-N 0 0 185.252 0.245 10 0 ACAERN Cc1nnsc1CNN(C)C 307009455 345749638 /nfs/dbraw/zinc/74/96/38/345749638.db2.gz ICPNPRKECRXLCK-UHFFFAOYSA-N 0 0 172.257 0.413 10 0 ACAERN Clc1nncn1C[C@H]1[C@@H]2COC[C@@H]21 307008958 345749675 /nfs/dbraw/zinc/74/96/75/345749675.db2.gz HKLZMNZBYLIACH-POBXSPIYSA-N 0 0 199.641 0.824 10 0 ACAERN Cc1nc(C)c([C@@H](N)C(N)=O)s1 307009068 345749734 /nfs/dbraw/zinc/74/97/34/345749734.db2.gz MVJAXTZMJIPRHL-RXMQYKEDSA-N 0 0 185.252 0.245 10 0 ACAERN C[C@@H](O)CNc1cccnc1N(C)C 307009406 345749786 /nfs/dbraw/zinc/74/97/86/345749786.db2.gz IAQNOYAEDYGXBF-MRVPVSSYSA-N 0 0 195.266 0.940 10 0 ACAERN C[C@H](CC(F)F)NC(N)=O 307010211 345750061 /nfs/dbraw/zinc/75/00/61/345750061.db2.gz INVRMEKWHYEGDI-GSVOUGTGSA-N 0 0 152.144 0.698 10 0 ACAERN C[C@@H](Nc1cnnn1C)C(F)F 307009905 345750131 /nfs/dbraw/zinc/75/01/31/345750131.db2.gz IJQUXIGUMCTSKI-SCSAIBSYSA-N 0 0 176.170 0.881 10 0 ACAERN CCc1[nH]nc(C(=O)NC)c1Cl 307009885 345750136 /nfs/dbraw/zinc/75/01/36/345750136.db2.gz IIWPKHAYIFIUOT-UHFFFAOYSA-N 0 0 187.630 0.985 10 0 ACAERN C[C@H](Nc1cnnn1C)C(F)F 307009902 345750159 /nfs/dbraw/zinc/75/01/59/345750159.db2.gz IJQUXIGUMCTSKI-BYPYZUCNSA-N 0 0 176.170 0.881 10 0 ACAERN C[C@@H](CC(F)F)NC(N)=O 307010212 345750165 /nfs/dbraw/zinc/75/01/65/345750165.db2.gz INVRMEKWHYEGDI-VKHMYHEASA-N 0 0 152.144 0.698 10 0 ACAERN OCc1ccnc(F)n1 307009937 345750200 /nfs/dbraw/zinc/75/02/00/345750200.db2.gz NIEFKYPRGKHYLM-UHFFFAOYSA-N 0 0 128.106 0.108 10 0 ACAERN C/C=C/CN1C(=O)CNC1=O 307009769 345750202 /nfs/dbraw/zinc/75/02/02/345750202.db2.gz IHCLRUJQFYKNSL-NSCUHMNNSA-N 0 0 154.169 0.114 10 0 ACAERN CC(C)(C)OCn1cnc(N)n1 307010838 345750567 /nfs/dbraw/zinc/75/05/67/345750567.db2.gz KGWCGAKRTNZZRX-UHFFFAOYSA-N 0 0 170.216 0.633 10 0 ACAERN CO[C@H](C)c1ncn(C)c1N 307010664 345750492 /nfs/dbraw/zinc/75/04/92/345750492.db2.gz KAOGAPKMWPXLGI-RXMQYKEDSA-N 0 0 155.201 0.710 10 0 ACAERN c1cc(C2=NCCCN2)ncn1 307010663 345750591 /nfs/dbraw/zinc/75/05/91/345750591.db2.gz JFENASYBTLXGPU-UHFFFAOYSA-N 0 0 162.196 0.217 10 0 ACAERN CO[C@@H](C)c1ncn(C)c1N 307010666 345750617 /nfs/dbraw/zinc/75/06/17/345750617.db2.gz KAOGAPKMWPXLGI-YFKPBYRVSA-N 0 0 155.201 0.710 10 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/nfs/dbraw/zinc/75/12/37/345751237.db2.gz PGFOQYOXYGNIAH-XOQWBGJWSA-N 0 0 155.197 0.468 10 0 ACAERN Cc1nc([C@H]2NCC(=O)N2)cs1 307012215 345751602 /nfs/dbraw/zinc/75/16/02/345751602.db2.gz KPTSFOMPYFTFSJ-ZETCQYMHSA-N 0 0 183.236 0.170 10 0 ACAERN CO[C@H](C)[C@@H]1[C@H](C)NC(=O)[C@@H]1C 307012104 345751604 /nfs/dbraw/zinc/75/16/04/345751604.db2.gz LUDOIOIUSGJZPQ-CWKFCGSDSA-N 0 0 171.240 0.792 10 0 ACAERN C1Cc2[nH]nnc2N(CC2CC2)C1 307012223 345751610 /nfs/dbraw/zinc/75/16/10/345751610.db2.gz KQDRWSHINPXWIS-UHFFFAOYSA-N 0 0 178.239 0.967 10 0 ACAERN CCc1nnnn1C[C@@H]1CCCO1 307011922 345751635 /nfs/dbraw/zinc/75/16/35/345751635.db2.gz KKJCCXVKTOZUIF-ZETCQYMHSA-N 0 0 182.227 0.415 10 0 ACAERN CC(C)=CC(=O)NC1=CCC(=O)N1 307011924 345751641 /nfs/dbraw/zinc/75/16/41/345751641.db2.gz KKJJDLZZKNODLN-UHFFFAOYSA-N 0 0 180.207 0.430 10 0 ACAERN C[C@@H](C(F)F)N1CNCC1=O 307012194 345751668 /nfs/dbraw/zinc/75/16/68/345751668.db2.gz KMKQJSJOOJVGEX-BYPYZUCNSA-N 0 0 164.155 0.029 10 0 ACAERN Cc1nc([C@@H]2NCC(=O)N2)cs1 307012214 345751705 /nfs/dbraw/zinc/75/17/05/345751705.db2.gz KPTSFOMPYFTFSJ-SSDOTTSWSA-N 0 0 183.236 0.170 10 0 ACAERN C[C@@H](C(F)F)N1CC(=O)NC1=O 307011930 345751720 /nfs/dbraw/zinc/75/17/20/345751720.db2.gz KKOPQMHTIIADLI-VKHMYHEASA-N 0 0 178.138 0.192 10 0 ACAERN Cn1ccc([C@@]2(O)CCOC2(C)C)n1 307012311 345751723 /nfs/dbraw/zinc/75/17/23/345751723.db2.gz PTRXTPDMTCUHPY-JTQLQIEISA-N 0 0 196.250 0.807 10 0 ACAERN Cn1ccc([C@]2(O)CCOC2(C)C)n1 307012312 345751746 /nfs/dbraw/zinc/75/17/46/345751746.db2.gz PTRXTPDMTCUHPY-SNVBAGLBSA-N 0 0 196.250 0.807 10 0 ACAERN CO[C@H](C)[C@@H]1[C@@H](C)NC(=O)[C@@H]1C 307012107 345751758 /nfs/dbraw/zinc/75/17/58/345751758.db2.gz LUDOIOIUSGJZPQ-XUTVFYLZSA-N 0 0 171.240 0.792 10 0 ACAERN C[C@H](C(F)F)N1CNCC1=O 307012195 345751768 /nfs/dbraw/zinc/75/17/68/345751768.db2.gz KMKQJSJOOJVGEX-SCSAIBSYSA-N 0 0 164.155 0.029 10 0 ACAERN C[C@]1(C(N)=O)C[C@H]1F 307012845 345752112 /nfs/dbraw/zinc/75/21/12/345752112.db2.gz MWLHWPALXUGUGM-WUJLRWPWSA-N 0 0 117.123 0.220 10 0 ACAERN C[C@]1(C(N)=O)C[C@@H]1F 307012844 345752115 /nfs/dbraw/zinc/75/21/15/345752115.db2.gz MWLHWPALXUGUGM-UCORVYFPSA-N 0 0 117.123 0.220 10 0 ACAERN Cc1nnsc1Cn1cnc(N)n1 307012744 345752189 /nfs/dbraw/zinc/75/21/89/345752189.db2.gz QFTJBBTZXGIOSM-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN C[C@@]1(C(N)=O)C[C@H]1F 307012843 345752226 /nfs/dbraw/zinc/75/22/26/345752226.db2.gz MWLHWPALXUGUGM-NQXXGFSBSA-N 0 0 117.123 0.220 10 0 ACAERN NC(=S)N1CCc2n[nH]cc2C1 307012514 345752235 /nfs/dbraw/zinc/75/22/35/345752235.db2.gz MKXDMZORFCSNCP-UHFFFAOYSA-N 0 0 182.252 0.011 10 0 ACAERN C[C@@H](Nc1n[nH]c(N)n1)C(F)F 307013101 345752305 /nfs/dbraw/zinc/75/23/05/345752305.db2.gz LOOXMFMSKFECRA-UWTATZPHSA-N 0 0 177.158 0.452 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)CNC(=O)CO2 307013121 345752311 /nfs/dbraw/zinc/75/23/11/345752311.db2.gz QTCZEKIIVMGKCH-VXNVDRBHSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@]1(C(N)=O)C[C@@H]1F 307012846 345752332 /nfs/dbraw/zinc/75/23/32/345752332.db2.gz MWLHWPALXUGUGM-WVZVXSGGSA-N 0 0 117.123 0.220 10 0 ACAERN C[C@H]1C[C@]2(CCO1)CNC(=O)CO2 307013118 345752334 /nfs/dbraw/zinc/75/23/34/345752334.db2.gz QTCZEKIIVMGKCH-IONNQARKSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@H]1C[C@@H](N2CCOCC2)C(=O)O1 307013291 345752529 /nfs/dbraw/zinc/75/25/29/345752529.db2.gz LTCGESABHMLFDE-HTQZYQBOSA-N 0 0 185.223 0.023 10 0 ACAERN Cn1ccnc1-c1cc[nH]c(=O)n1 307013166 345752510 /nfs/dbraw/zinc/75/25/10/345752510.db2.gz QVFOFTPKEGLYHN-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN C=CC(=O)NCc1ccc(=O)[nH]c1 307013868 345752573 /nfs/dbraw/zinc/75/25/73/345752573.db2.gz MICHOAUFCOPGRD-UHFFFAOYSA-N 0 0 178.191 0.589 10 0 ACAERN CSc1cc(C[NH3+])cnn1 307013361 345752603 /nfs/dbraw/zinc/75/26/03/345752603.db2.gz NPMQSSNWMPWNJK-UHFFFAOYSA-N 0 0 155.226 0.657 10 0 ACAERN CN(C)c1ccc(NC(N)=S)cn1 307013269 345752616 /nfs/dbraw/zinc/75/26/16/345752616.db2.gz LRMOUHKCHQSZEC-UHFFFAOYSA-N 0 0 196.279 0.803 10 0 ACAERN C[C@H]1C[C@@H](N2CCOCC2)C(=O)O1 307013292 345752665 /nfs/dbraw/zinc/75/26/65/345752665.db2.gz LTCGESABHMLFDE-JGVFFNPUSA-N 0 0 185.223 0.023 10 0 ACAERN CC[C@H]1CCN(S(N)(=O)=O)[C@H]1C 307013280 345752666 /nfs/dbraw/zinc/75/26/66/345752666.db2.gz LSCSBMQDYUZBIM-BQBZGAKWSA-N 0 0 192.284 0.310 10 0 ACAERN CC[C@@H]1CCN(S(N)(=O)=O)[C@H]1C 307013281 345752759 /nfs/dbraw/zinc/75/27/59/345752759.db2.gz LSCSBMQDYUZBIM-NKWVEPMBSA-N 0 0 192.284 0.310 10 0 ACAERN C[C@@H]1C[C@H](N2CCOCC2)C(=O)O1 307013293 345752769 /nfs/dbraw/zinc/75/27/69/345752769.db2.gz LTCGESABHMLFDE-SFYZADRCSA-N 0 0 185.223 0.023 10 0 ACAERN C(=C1C[NH2+]C1)c1cnsn1 307013443 345752773 /nfs/dbraw/zinc/75/27/73/345752773.db2.gz NTMYXUDBHXIHEE-UHFFFAOYSA-N 0 0 153.210 0.525 10 0 ACAERN CCONc1cn[nH]c(=O)c1Cl 307013344 345752804 /nfs/dbraw/zinc/75/28/04/345752804.db2.gz LXDHAZJYGXDIFA-UHFFFAOYSA-N 0 0 189.602 0.787 10 0 ACAERN O=CN[C@@H]1COc2ccccc2C1 307013739 345752824 /nfs/dbraw/zinc/75/28/24/345752824.db2.gz OECROUYUTWKGRP-VIFPVBQESA-N 0 0 177.203 0.736 10 0 ACAERN Cn1ncnc1-c1c[nH]c(=S)cn1 307013769 345752878 /nfs/dbraw/zinc/75/28/78/345752878.db2.gz OGDCXOYFJUUQQE-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN CC[C@H]1CCN(S(N)(=O)=O)[C@@H]1C 307013283 345752881 /nfs/dbraw/zinc/75/28/81/345752881.db2.gz LSCSBMQDYUZBIM-RQJHMYQMSA-N 0 0 192.284 0.310 10 0 ACAERN C[C@H]1C[C@H](N2CCOCC2)C(=O)O1 307013294 345752911 /nfs/dbraw/zinc/75/29/11/345752911.db2.gz LTCGESABHMLFDE-YUMQZZPRSA-N 0 0 185.223 0.023 10 0 ACAERN CC[C@@H]1CCN(S(N)(=O)=O)[C@@H]1C 307013282 345752918 /nfs/dbraw/zinc/75/29/18/345752918.db2.gz LSCSBMQDYUZBIM-RNFRBKRXSA-N 0 0 192.284 0.310 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1nc(N)ns1 307014663 345753129 /nfs/dbraw/zinc/75/31/29/345753129.db2.gz MYVNZEQYSQXDFV-DMTCNVIQSA-N 0 0 188.256 0.302 10 0 ACAERN Cc1cc(CNC=O)ccn1 307014290 345753160 /nfs/dbraw/zinc/75/31/60/345753160.db2.gz MTKXJZRWEPNMNW-UHFFFAOYSA-N 0 0 150.181 0.636 10 0 ACAERN CC(C)[C@@H]1C(=O)N(C)C(=O)N[C@@H]1C 307014245 345753186 /nfs/dbraw/zinc/75/31/86/345753186.db2.gz OYGQDTOQSCLFIE-RQJHMYQMSA-N 0 0 184.239 0.829 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1nc(N)ns1 307014666 345753194 /nfs/dbraw/zinc/75/31/94/345753194.db2.gz MYVNZEQYSQXDFV-QWWZWVQMSA-N 0 0 188.256 0.302 10 0 ACAERN O=C(Nc1csnn1)[C@H]1CCCO1 307014285 345753210 /nfs/dbraw/zinc/75/32/10/345753210.db2.gz MSSAZPYMUNMFGJ-RXMQYKEDSA-N 0 0 199.235 0.656 10 0 ACAERN C[C@H](Nc1nc(N)ns1)[C@@H](C)O 307014665 345753213 /nfs/dbraw/zinc/75/32/13/345753213.db2.gz MYVNZEQYSQXDFV-IUYQGCFVSA-N 0 0 188.256 0.302 10 0 ACAERN C[C@H](n1nnnc1N)C(C)(F)F 307014549 345753251 /nfs/dbraw/zinc/75/32/51/345753251.db2.gz SLOGJLXKZJOXDY-VKHMYHEASA-N 0 0 177.158 0.472 10 0 ACAERN CC(C)[C@@H]1C(=O)N(C)C(=O)N[C@H]1C 307014241 345753279 /nfs/dbraw/zinc/75/32/79/345753279.db2.gz OYGQDTOQSCLFIE-BQBZGAKWSA-N 0 0 184.239 0.829 10 0 ACAERN CC(C)[C@H]1C(=O)N(C)C(=O)N[C@H]1C 307014243 345753294 /nfs/dbraw/zinc/75/32/94/345753294.db2.gz OYGQDTOQSCLFIE-NKWVEPMBSA-N 0 0 184.239 0.829 10 0 ACAERN Nc1ccnc(N2CC=CC2)n1 307014160 345753331 /nfs/dbraw/zinc/75/33/31/345753331.db2.gz MOCONWJFRVMPLS-UHFFFAOYSA-N 0 0 162.196 0.435 10 0 ACAERN CC(C)[C@H]1C(=O)N(C)C(=O)N[C@@H]1C 307014244 345753346 /nfs/dbraw/zinc/75/33/46/345753346.db2.gz OYGQDTOQSCLFIE-RNFRBKRXSA-N 0 0 184.239 0.829 10 0 ACAERN C[C@H](O)[C@H](C)Nc1nc(N)ns1 307014664 345753355 /nfs/dbraw/zinc/75/33/55/345753355.db2.gz MYVNZEQYSQXDFV-IMJSIDKUSA-N 0 0 188.256 0.302 10 0 ACAERN C[C@@H](n1nnnc1N)C(C)(F)F 307014548 345753369 /nfs/dbraw/zinc/75/33/69/345753369.db2.gz SLOGJLXKZJOXDY-GSVOUGTGSA-N 0 0 177.158 0.472 10 0 ACAERN C[C@@H]1CN([S@@](C)=O)CCC1=O 307015429 345753630 /nfs/dbraw/zinc/75/36/30/345753630.db2.gz UFUYRLDCXUGNPO-KSBSHMNSSA-N 0 0 175.253 0.191 10 0 ACAERN C[C@@H]1C[C@H](N2CNCC2=O)CS1 307014722 345753663 /nfs/dbraw/zinc/75/36/63/345753663.db2.gz PJGHXYNRVPXHFK-RQJHMYQMSA-N 0 0 186.280 0.270 10 0 ACAERN C[C@@H]1CN([S@](C)=O)CCC1=O 307015408 345753671 /nfs/dbraw/zinc/75/36/71/345753671.db2.gz UFUYRLDCXUGNPO-KBUNVGBDSA-N 0 0 175.253 0.191 10 0 ACAERN C[C@H]1CN([S@](C)=O)CCC1=O 307015419 345753695 /nfs/dbraw/zinc/75/36/95/345753695.db2.gz UFUYRLDCXUGNPO-KGFZYKRKSA-N 0 0 175.253 0.191 10 0 ACAERN C[C@H]1CN([S@@](C)=O)CCC1=O 307015440 345753697 /nfs/dbraw/zinc/75/36/97/345753697.db2.gz UFUYRLDCXUGNPO-UPONEAKYSA-N 0 0 175.253 0.191 10 0 ACAERN Cn1ccc(C2=NC(=O)CS2)n1 307015210 345753703 /nfs/dbraw/zinc/75/37/03/345753703.db2.gz NKONTGOHVDOLQP-UHFFFAOYSA-N 0 0 181.220 0.440 10 0 ACAERN COC(=O)Cc1ccc(C)nc1N 307014790 345753722 /nfs/dbraw/zinc/75/37/22/345753722.db2.gz NAYQWSBHWKHUAF-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN CC1(C)OCC[C@]12CC(=O)NC2=O 307015269 345753736 /nfs/dbraw/zinc/75/37/36/345753736.db2.gz NQVKCVCWGABQST-SECBINFHSA-N 0 0 183.207 0.218 10 0 ACAERN C[C@@H]1C[C@@H](N2CNCC2=O)CS1 307014721 345753743 /nfs/dbraw/zinc/75/37/43/345753743.db2.gz PJGHXYNRVPXHFK-RNFRBKRXSA-N 0 0 186.280 0.270 10 0 ACAERN C[C@H]1C[C@H](N2CNCC2=O)CS1 307014719 345753746 /nfs/dbraw/zinc/75/37/46/345753746.db2.gz PJGHXYNRVPXHFK-BQBZGAKWSA-N 0 0 186.280 0.270 10 0 ACAERN C[C@H]1C[C@@H](N2CNCC2=O)CS1 307014720 345753829 /nfs/dbraw/zinc/75/38/29/345753829.db2.gz PJGHXYNRVPXHFK-NKWVEPMBSA-N 0 0 186.280 0.270 10 0 ACAERN CC1(C)OCC[C@@]12CC(=O)NC2=O 307015270 345753865 /nfs/dbraw/zinc/75/38/65/345753865.db2.gz NQVKCVCWGABQST-VIFPVBQESA-N 0 0 183.207 0.218 10 0 ACAERN COc1cnc(C2CC2)nc1NN 307014791 345753925 /nfs/dbraw/zinc/75/39/25/345753925.db2.gz NBFJNEOXXRBLMG-UHFFFAOYSA-N 0 0 180.211 0.648 10 0 ACAERN C[S@@](=O)Nc1ccccc1N 307016266 345754128 /nfs/dbraw/zinc/75/41/28/345754128.db2.gz USLXLWWMXMHGRC-LLVKDONJSA-N 0 0 170.237 0.974 10 0 ACAERN C[C@@H]1CCC[C@@]1(O)c1cnn(C)n1 307015638 345754148 /nfs/dbraw/zinc/75/41/48/345754148.db2.gz QILXSSUHJGZGFB-APPZFPTMSA-N 0 0 181.239 0.823 10 0 ACAERN CO[C@@H](C)c1nc(C)n(N)c1N 307016096 345754176 /nfs/dbraw/zinc/75/41/76/345754176.db2.gz QVQPOZJHAZYTJH-BYPYZUCNSA-N 0 0 170.216 0.195 10 0 ACAERN COc1cncnc1F 307016020 345754172 /nfs/dbraw/zinc/75/41/72/345754172.db2.gz UMTPUXWJDFYALJ-UHFFFAOYSA-N 0 0 128.106 0.624 10 0 ACAERN CO[C@H](C)c1nc(C)n(N)c1N 307016157 345754182 /nfs/dbraw/zinc/75/41/82/345754182.db2.gz QVQPOZJHAZYTJH-SCSAIBSYSA-N 0 0 170.216 0.195 10 0 ACAERN C[C@@H]1CCC[C@]1(O)c1cnn(C)n1 307015641 345754228 /nfs/dbraw/zinc/75/42/28/345754228.db2.gz QILXSSUHJGZGFB-VXNVDRBHSA-N 0 0 181.239 0.823 10 0 ACAERN C[C@H]1CCC[C@]1(O)c1cnn(C)n1 307015640 345754386 /nfs/dbraw/zinc/75/43/86/345754386.db2.gz QILXSSUHJGZGFB-IONNQARKSA-N 0 0 181.239 0.823 10 0 ACAERN C[S@](=O)Nc1ccccc1N 307016267 345754422 /nfs/dbraw/zinc/75/44/22/345754422.db2.gz USLXLWWMXMHGRC-NSHDSACASA-N 0 0 170.237 0.974 10 0 ACAERN C[C@@H]1CSC[C@H]1N1CCNC1=O 307016486 345754818 /nfs/dbraw/zinc/75/48/18/345754818.db2.gz RICNQVLKSOGZBF-RNFRBKRXSA-N 0 0 186.280 0.763 10 0 ACAERN C[C@H]1CSC[C@H]1N1CCNC1=O 307016485 345754918 /nfs/dbraw/zinc/75/49/18/345754918.db2.gz RICNQVLKSOGZBF-NKWVEPMBSA-N 0 0 186.280 0.763 10 0 ACAERN 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/nfs/dbraw/zinc/75/64/05/345756405.db2.gz SRZCOJDWJBVLJS-CSMHCCOUSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@H](NC(=O)C1CC1)c1cc[nH]n1 307018086 345756461 /nfs/dbraw/zinc/75/64/61/345756461.db2.gz QNJWRDPEYPMPMA-LURJTMIESA-N 0 0 179.223 0.997 10 0 ACAERN C[C@@H]1C[C@@H](O)C[N@H+]([C@H](C)C(=O)[O-])C1 307017906 345756467 /nfs/dbraw/zinc/75/64/67/345756467.db2.gz SRZCOJDWJBVLJS-BWZBUEFSSA-N 0 0 187.239 0.162 10 0 ACAERN CC1(NC(=O)[C@@H]2CSC(=O)C2)CC1 307019226 345756799 /nfs/dbraw/zinc/75/67/99/345756799.db2.gz RUFVXAJOMXMXRI-LURJTMIESA-N 0 0 199.275 0.935 10 0 ACAERN CC1(NC(=O)[C@H]2CSC(=O)C2)CC1 307019227 345756947 /nfs/dbraw/zinc/75/69/47/345756947.db2.gz RUFVXAJOMXMXRI-ZCFIWIBFSA-N 0 0 199.275 0.935 10 0 ACAERN C[C@@H]1CC[C@H](CN2C[C@H](O)CO2)O1 307019747 345757265 /nfs/dbraw/zinc/75/72/65/345757265.db2.gz SHWFHNGVRUPIOX-HRDYMLBCSA-N 0 0 187.239 0.162 10 0 ACAERN C[C@@H]1CC[C@@H](CN2C[C@H](O)CO2)O1 307019748 345757271 /nfs/dbraw/zinc/75/72/71/345757271.db2.gz SHWFHNGVRUPIOX-VGMNWLOBSA-N 0 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/nfs/dbraw/zinc/75/79/05/345757905.db2.gz SLGGPTSRAJPTSD-RKDXNWHRSA-N 0 0 176.219 0.931 10 0 ACAERN CC(=O)[C@H](C)[C@H]1COC[C@H]1O 307019944 345757946 /nfs/dbraw/zinc/75/79/46/345757946.db2.gz YULIQCMLQKFUDI-UIISKDMLSA-N 0 0 158.197 0.219 10 0 ACAERN CC(=O)[C@H](C)[C@@H]1COC[C@@H]1O 307019943 345757982 /nfs/dbraw/zinc/75/79/82/345757982.db2.gz YULIQCMLQKFUDI-GEVIPFJHSA-N 0 0 158.197 0.219 10 0 ACAERN Cc1nnc(CCNC#N)s1 307020520 345758022 /nfs/dbraw/zinc/75/80/22/345758022.db2.gz TUMTYFJPXUMVRC-UHFFFAOYSA-N 0 0 168.225 0.460 10 0 ACAERN C[C@H]1CSC[C@H]1NC(N)=S 307020402 345758080 /nfs/dbraw/zinc/75/80/80/345758080.db2.gz WQDXRLMZMIUIRU-CRCLSJGQSA-N 0 0 176.310 0.571 10 0 ACAERN CNC(=O)[C@H]1C[C@@H]1c1cccnc1 307020047 345758110 /nfs/dbraw/zinc/75/81/10/345758110.db2.gz SLGGPTSRAJPTSD-BDAKNGLRSA-N 0 0 176.219 0.931 10 0 ACAERN C[C@@H]1CSC[C@@H]1NC(N)=S 307020404 345758113 /nfs/dbraw/zinc/75/81/13/345758113.db2.gz WQDXRLMZMIUIRU-UHNVWZDZSA-N 0 0 176.310 0.571 10 0 ACAERN C[C@H]1CSC[C@@H]1NC(N)=S 307020405 345758134 /nfs/dbraw/zinc/75/81/34/345758134.db2.gz WQDXRLMZMIUIRU-WHFBIAKZSA-N 0 0 176.310 0.571 10 0 ACAERN C[C@@H]1CSC[C@H]1NC(N)=S 307020403 345758136 /nfs/dbraw/zinc/75/81/36/345758136.db2.gz WQDXRLMZMIUIRU-RFZPGFLSSA-N 0 0 176.310 0.571 10 0 ACAERN CNC(=O)[C@H]1C[C@H]1c1cccnc1 307020049 345758160 /nfs/dbraw/zinc/75/81/60/345758160.db2.gz SLGGPTSRAJPTSD-IUCAKERBSA-N 0 0 176.219 0.931 10 0 ACAERN C[C@@H]1C[C@]2(COC(=O)N2)[C@@H](C)O1 307020834 345758551 /nfs/dbraw/zinc/75/85/51/345758551.db2.gz BNLAFQLZJWDXGN-JKMUOGBPSA-N 0 0 171.196 0.662 10 0 ACAERN Nc1nc(CN2CCC2)ns1 307020721 345758561 /nfs/dbraw/zinc/75/85/61/345758561.db2.gz ZOMWFCFXMHSDMY-UHFFFAOYSA-N 0 0 170.241 0.326 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]12COC(=O)N2 307020831 345758620 /nfs/dbraw/zinc/75/86/20/345758620.db2.gz BNLAFQLZJWDXGN-GKROBHDKSA-N 0 0 171.196 0.662 10 0 ACAERN COc1nc2c(=NN)nc[nH]c2s1 307020945 345758656 /nfs/dbraw/zinc/75/86/56/345758656.db2.gz 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/nfs/dbraw/zinc/75/95/93/345759593.db2.gz FPXRROZWCIVXPQ-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN CSCc1nc2c[nH]nc2c(=O)[nH]1 307022970 345759870 /nfs/dbraw/zinc/75/98/70/345759870.db2.gz VBPFALJAUYCSOF-UHFFFAOYSA-N 0 0 196.235 0.922 10 0 ACAERN Cc1cc2nccc(N)n2n1 307023017 345759952 /nfs/dbraw/zinc/75/99/52/345759952.db2.gz FJMCHYMQOJICKY-UHFFFAOYSA-N 0 0 148.169 0.450 10 0 ACAERN Cc1nnc(C(=O)C(F)F)n1C 307024092 345760151 /nfs/dbraw/zinc/76/01/51/345760151.db2.gz YLIIZZJVDRDVLJ-UHFFFAOYSA-N 0 0 175.138 0.571 10 0 ACAERN C[C@H]1CCN[C@@H](c2cn(C)nn2)S1 307023383 345760200 /nfs/dbraw/zinc/76/02/00/345760200.db2.gz FRFDCTNJGDERSB-POYBYMJQSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@H]1CCN[C@H](c2cn(C)nn2)S1 307023385 345760204 /nfs/dbraw/zinc/76/02/04/345760204.db2.gz FRFDCTNJGDERSB-XPUUQOCRSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@@H](NC(=S)NN)[C@H]1CC1(C)C 307023611 345760222 /nfs/dbraw/zinc/76/02/22/345760222.db2.gz YCIDNYNYHHORCO-PHDIDXHHSA-N 0 0 187.312 0.759 10 0 ACAERN C[C@@H]1CCN[C@H](c2cn(C)nn2)S1 307023384 345760354 /nfs/dbraw/zinc/76/03/54/345760354.db2.gz FRFDCTNJGDERSB-SVRRBLITSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@H](NC(=S)NN)[C@@H]1CC1(C)C 307023618 345760360 /nfs/dbraw/zinc/76/03/60/345760360.db2.gz YCIDNYNYHHORCO-WDSKDSINSA-N 0 0 187.312 0.759 10 0 ACAERN C[C@@H]1CCN[C@@H](c2cn(C)nn2)S1 307023382 345760388 /nfs/dbraw/zinc/76/03/88/345760388.db2.gz FRFDCTNJGDERSB-HTRCEHHLSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@@H](NC(=S)NN)[C@@H]1CC1(C)C 307023614 345760391 /nfs/dbraw/zinc/76/03/91/345760391.db2.gz YCIDNYNYHHORCO-RITPCOANSA-N 0 0 187.312 0.759 10 0 ACAERN O=C1CO[C@]2(CCC[C@H]3C[C@H]32)CN1 307024097 345760417 /nfs/dbraw/zinc/76/04/17/345760417.db2.gz HUQUBKIZQDPZEG-QXFUBDJGSA-N 0 0 181.235 0.692 10 0 ACAERN O=C1CO[C@]2(CCC[C@@H]3C[C@@H]32)CN1 307023853 345760437 /nfs/dbraw/zinc/76/04/37/345760437.db2.gz HUQUBKIZQDPZEG-KHQFGBGNSA-N 0 0 181.235 0.692 10 0 ACAERN C[C@H](NC(=S)NN)[C@H]1CC1(C)C 307023608 345760442 /nfs/dbraw/zinc/76/04/42/345760442.db2.gz YCIDNYNYHHORCO-NTSWFWBYSA-N 0 0 187.312 0.759 10 0 ACAERN C[N@H+]1CC=C(CN/C=C/C(=O)[O-])CC1 307023667 345760574 /nfs/dbraw/zinc/76/05/74/345760574.db2.gz VPSVTJMHSGRBQQ-GORDUTHDSA-N 0 0 196.250 0.436 10 0 ACAERN CCC(=O)O[C@H]1CC(=O)N(C)C1 307024479 345760877 /nfs/dbraw/zinc/76/08/77/345760877.db2.gz WGRCWRKNBXUMJY-LURJTMIESA-N 0 0 171.196 0.170 10 0 ACAERN C[C@]1(C(=O)N2CCCCN2)CCCO1 307024774 345760887 /nfs/dbraw/zinc/76/08/87/345760887.db2.gz ZJIGVLGGSFLIDV-SNVBAGLBSA-N 0 0 198.266 0.683 10 0 ACAERN C[C@@H](O)C[C@H]1CCCC(=O)N1 307024602 345760889 /nfs/dbraw/zinc/76/08/89/345760889.db2.gz WJZSLQFKKOPABV-RNFRBKRXSA-N 0 0 157.213 0.426 10 0 ACAERN C[C@@H](NC(=O)c1cn[nH]n1)C(F)F 307024693 345760930 /nfs/dbraw/zinc/76/09/30/345760930.db2.gz WMKQMQDZEJFWMM-GSVOUGTGSA-N 0 0 190.153 0.188 10 0 ACAERN C[C@]1(c2nc(N)no2)C[C@@H]1F 307024764 345760974 /nfs/dbraw/zinc/76/09/74/345760974.db2.gz ZHSJJNATLUDOAP-DZSWIPIPSA-N 0 0 157.148 0.651 10 0 ACAERN CC1(C)OCC[C@H]1NC(N)=S 307024559 345760994 /nfs/dbraw/zinc/76/09/94/345760994.db2.gz WIERYBGNDQRFCZ-RXMQYKEDSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@]1(C(=O)N2CCCCN2)CCCO1 307024773 345761011 /nfs/dbraw/zinc/76/10/11/345761011.db2.gz ZJIGVLGGSFLIDV-JTQLQIEISA-N 0 0 198.266 0.683 10 0 ACAERN CCC(=O)O[C@@H]1CC(=O)N(C)C1 307024489 345761066 /nfs/dbraw/zinc/76/10/66/345761066.db2.gz WGRCWRKNBXUMJY-ZCFIWIBFSA-N 0 0 171.196 0.170 10 0 ACAERN C[C@H](NC(=O)c1cn[nH]n1)C(F)F 307024694 345761095 /nfs/dbraw/zinc/76/10/95/345761095.db2.gz WMKQMQDZEJFWMM-VKHMYHEASA-N 0 0 190.153 0.188 10 0 ACAERN C[C@]1(c2nc(N)no2)C[C@H]1F 307024763 345761128 /nfs/dbraw/zinc/76/11/28/345761128.db2.gz ZHSJJNATLUDOAP-CVYQJGLWSA-N 0 0 157.148 0.651 10 0 ACAERN C[C@@]1(c2nc(N)no2)C[C@@H]1F 307024762 345761160 /nfs/dbraw/zinc/76/11/60/345761160.db2.gz ZHSJJNATLUDOAP-BBIVZNJYSA-N 0 0 157.148 0.651 10 0 ACAERN C[C@@]1(c2nc(N)no2)C[C@H]1F 307024761 345761194 /nfs/dbraw/zinc/76/11/94/345761194.db2.gz 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/nfs/dbraw/zinc/76/22/04/345762204.db2.gz XNPKQJZRWQDHRJ-BYPYZUCNSA-N 0 0 166.171 0.911 10 0 ACAERN CCC(C)(C)c1[nH]c(=O)[nH]c1N 307025665 345762370 /nfs/dbraw/zinc/76/23/70/345762370.db2.gz HSXPXWQMGRFBQM-YFKPBYRVSA-N 0 0 169.228 0.872 10 0 ACAERN FCCn1cnc2c1CC[NH2+]C2 307026975 345762955 /nfs/dbraw/zinc/76/29/55/345762955.db2.gz YZWXEYNEYYVKEA-UHFFFAOYSA-N 0 0 169.203 0.498 10 0 ACAERN CNC(=S)N[C@H](C)C(F)F 307026770 345762763 /nfs/dbraw/zinc/76/27/63/345762763.db2.gz KMSLXAONQYRLPP-GSVOUGTGSA-N 0 0 168.212 0.734 10 0 ACAERN O[C@H](C[NH+]1CCC1)C1CCC1 307026711 345762804 /nfs/dbraw/zinc/76/28/04/345762804.db2.gz YWENTFCJRWHTTO-SECBINFHSA-N 0 0 155.241 0.853 10 0 ACAERN CNC(=S)N[C@@H](C)C(F)F 307026771 345762818 /nfs/dbraw/zinc/76/28/18/345762818.db2.gz KMSLXAONQYRLPP-VKHMYHEASA-N 0 0 168.212 0.734 10 0 ACAERN O[C@@H](C[NH+]1CCC1)C1CCC1 307026720 345763085 /nfs/dbraw/zinc/76/30/85/345763085.db2.gz YWENTFCJRWHTTO-VIFPVBQESA-N 0 0 155.241 0.853 10 0 ACAERN Cc1nnsc1C[C@H]1CCC(=O)N1 307027008 345763570 /nfs/dbraw/zinc/76/35/70/345763570.db2.gz ZEBAPJOMPQZCBJ-ZCFIWIBFSA-N 0 0 197.263 0.668 10 0 ACAERN CC(=O)N1C[C@@H]2CCC[C@H](C1)C2O 307027327 345763614 /nfs/dbraw/zinc/76/36/14/345763614.db2.gz ZWWCWRBJDWOUSW-ULKQDVFKSA-N 0 0 183.251 0.626 10 0 ACAERN Cc1c[nH]nc1NC(=O)C(C)(C)O 307027341 345763764 /nfs/dbraw/zinc/76/37/64/345763764.db2.gz ZYUBGJLITMJGJX-UHFFFAOYSA-N 0 0 183.211 0.428 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)C1CC1 307027242 345763796 /nfs/dbraw/zinc/76/37/96/345763796.db2.gz ZPTFQIZILRBQBR-JIGDXULJSA-N 0 0 167.208 0.157 10 0 ACAERN CC(C)[C@]1(C)NC(=O)CN1C 307027302 345763866 /nfs/dbraw/zinc/76/38/66/345763866.db2.gz ZTUAJTZYDKUVGY-MRVPVSSYSA-N 0 0 156.229 0.420 10 0 ACAERN Cc1nnsc1C[C@@H]1CCC(=O)N1 307027007 345763893 /nfs/dbraw/zinc/76/38/93/345763893.db2.gz ZEBAPJOMPQZCBJ-LURJTMIESA-N 0 0 197.263 0.668 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1cn[nH]c1 307027209 345763905 /nfs/dbraw/zinc/76/39/05/345763905.db2.gz ZNNBMLBANJNFHA-POYBYMJQSA-N 0 0 179.223 0.938 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)CN1C 307027303 345763935 /nfs/dbraw/zinc/76/39/35/345763935.db2.gz ZTUAJTZYDKUVGY-QMMMGPOBSA-N 0 0 156.229 0.420 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1cn[nH]c1 307027211 345763949 /nfs/dbraw/zinc/76/39/49/345763949.db2.gz ZNNBMLBANJNFHA-XPUUQOCRSA-N 0 0 179.223 0.938 10 0 ACAERN C[C@@H]([N@@H+]1CCNC(=O)C1)C1(C)CC1 307028099 345764276 /nfs/dbraw/zinc/76/42/76/345764276.db2.gz KMBVNTWBEICERD-MRVPVSSYSA-N 0 0 182.267 0.607 10 0 ACAERN CC1(C)C[C@H](NC(N)=O)CO1 307027847 345764297 /nfs/dbraw/zinc/76/42/97/345764297.db2.gz DCBNWOAXMVOXRO-YFKPBYRVSA-N 0 0 158.201 0.222 10 0 ACAERN C[C@H]([N@@H+]1CCNC(=O)C1)C1(C)CC1 307028101 345764310 /nfs/dbraw/zinc/76/43/10/345764310.db2.gz KMBVNTWBEICERD-QMMMGPOBSA-N 0 0 182.267 0.607 10 0 ACAERN CNC(=O)c1cc2c(cn1)OCO2 307027352 345764356 /nfs/dbraw/zinc/76/43/56/345764356.db2.gz ZZKUNSSLMVSQRE-UHFFFAOYSA-N 0 0 180.163 0.170 10 0 ACAERN c1nc(CNN2CCOCC2)co1 307028131 345764377 /nfs/dbraw/zinc/76/43/77/345764377.db2.gz KQIAWFOUESARJX-UHFFFAOYSA-N 0 0 183.211 0.011 10 0 ACAERN CC1(C)C[C@@H](NC(N)=O)CO1 307027842 345764385 /nfs/dbraw/zinc/76/43/85/345764385.db2.gz DCBNWOAXMVOXRO-RXMQYKEDSA-N 0 0 158.201 0.222 10 0 ACAERN COC1(C)CN(c2ncc[nH]2)C1 307028369 345764432 /nfs/dbraw/zinc/76/44/32/345764432.db2.gz BNZPVNNGIVYZTO-UHFFFAOYSA-N 0 0 167.212 0.635 10 0 ACAERN Nc1c[nH]cc(F)c1=O 307028107 345764457 /nfs/dbraw/zinc/76/44/57/345764457.db2.gz KMXNXNNIMZPESA-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN Cc1ccc(N)c(N2CC(O)C2)c1 307028025 345764460 /nfs/dbraw/zinc/76/44/60/345764460.db2.gz INHAZCOVWITJJI-UHFFFAOYSA-N 0 0 178.235 0.758 10 0 ACAERN Nc1ccc(C(=O)N2CCC2)cn1 307029348 345764925 /nfs/dbraw/zinc/76/49/25/345764925.db2.gz OASRMHLKLIHVTI-UHFFFAOYSA-N 0 0 177.207 0.510 10 0 ACAERN CN1CC(Nc2cccnn2)C1 307028973 345764940 /nfs/dbraw/zinc/76/49/40/345764940.db2.gz BYIXRQPGDDMGBX-UHFFFAOYSA-N 0 0 164.212 0.203 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])COCC1(C)C 307028888 345764994 /nfs/dbraw/zinc/76/49/94/345764994.db2.gz LQZIBTWWROXOAP-MRVPVSSYSA-N 0 0 173.212 0.086 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])COCC1(C)C 307028889 345765028 /nfs/dbraw/zinc/76/50/28/345765028.db2.gz LQZIBTWWROXOAP-QMMMGPOBSA-N 0 0 173.212 0.086 10 0 ACAERN Cn1cnnc1[C@@]1(C)CCC(=O)C1 307029509 345765076 /nfs/dbraw/zinc/76/50/76/345765076.db2.gz CQAWAAVPYWRQQF-VIFPVBQESA-N 0 0 179.223 0.826 10 0 ACAERN Cn1cnnc1[C@]1(C)CCC(=O)C1 307029508 345765222 /nfs/dbraw/zinc/76/52/22/345765222.db2.gz CQAWAAVPYWRQQF-SECBINFHSA-N 0 0 179.223 0.826 10 0 ACAERN Nc1nc(N)n(CC(F)(F)F)n1 307029554 345765442 /nfs/dbraw/zinc/76/54/42/345765442.db2.gz MIWKZAHIQZFYSB-UHFFFAOYSA-N 0 0 181.121 0.005 10 0 ACAERN CC1(C)SC[C@H]1NC#N 307030280 345765552 /nfs/dbraw/zinc/76/55/52/345765552.db2.gz DIAWZQJZLFFRNA-RXMQYKEDSA-N 0 0 142.227 0.951 10 0 ACAERN CC1(C)SC[C@@H]1NC#N 307030281 345765587 /nfs/dbraw/zinc/76/55/87/345765587.db2.gz DIAWZQJZLFFRNA-YFKPBYRVSA-N 0 0 142.227 0.951 10 0 ACAERN CCOC1CN(C(=S)NC)C1 307029877 345765656 /nfs/dbraw/zinc/76/56/56/345765656.db2.gz CYEXHPKEVJSEGT-UHFFFAOYSA-N 0 0 174.269 0.211 10 0 ACAERN CC1([C@@H]2NC(=O)NC2=O)CCCC1 307029558 345765691 /nfs/dbraw/zinc/76/56/91/345765691.db2.gz MJQXGHLMGYZGPK-ZCFIWIBFSA-N 0 0 182.223 0.775 10 0 ACAERN CC1([C@H]2NC(=O)NC2=O)CCCC1 307029557 345765695 /nfs/dbraw/zinc/76/56/95/345765695.db2.gz MJQXGHLMGYZGPK-LURJTMIESA-N 0 0 182.223 0.775 10 0 ACAERN Nc1[nH]c(=O)ccc1F 307030121 345765755 /nfs/dbraw/zinc/76/57/55/345765755.db2.gz PICFKSXVEHEWPS-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN NNc1snnc1CN1CCC1 307030574 345766216 /nfs/dbraw/zinc/76/62/16/345766216.db2.gz NSSRIGDAQAAIQK-UHFFFAOYSA-N 0 0 185.256 0.029 10 0 ACAERN CC(C)NC(=O)[C@@H]1[C@H]2COC[C@H]21 307030427 345766242 /nfs/dbraw/zinc/76/62/42/345766242.db2.gz JUHJTEZSRRAYRL-JIGDXULJSA-N 0 0 169.224 0.403 10 0 ACAERN COCC(=O)N[C@H]1CCOC1(C)C 307030425 345766272 /nfs/dbraw/zinc/76/62/72/345766272.db2.gz JTVXLPPJYAXSMB-ZETCQYMHSA-N 0 0 187.239 0.317 10 0 ACAERN COCC(=O)N[C@@H]1CCOC1(C)C 307030424 345766395 /nfs/dbraw/zinc/76/63/95/345766395.db2.gz JTVXLPPJYAXSMB-SSDOTTSWSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H](CC(F)F)N1C(=O)C=CC1=O 307031846 345766603 /nfs/dbraw/zinc/76/66/03/345766603.db2.gz FUJHZVDMHLWZDZ-RXMQYKEDSA-N 0 0 189.161 0.955 10 0 ACAERN CCC1(NC(N)=S)CCOCC1 307031662 345766756 /nfs/dbraw/zinc/76/67/56/345766756.db2.gz PDHPJTBLBCMRNO-UHFFFAOYSA-N 0 0 188.296 0.779 10 0 ACAERN CC[C@H]1NCN(CCF)C1=O 307032590 345767212 /nfs/dbraw/zinc/76/72/12/345767212.db2.gz QBRNTSMJDHPZFL-ZCFIWIBFSA-N 0 0 160.192 0.124 10 0 ACAERN c1cnn(CO[C@H]2CCOC2)c1 307032245 345767262 /nfs/dbraw/zinc/76/72/62/345767262.db2.gz PWQYMVNUXDQSPW-QMMMGPOBSA-N 0 0 168.196 0.646 10 0 ACAERN CCC1(N2CC(=O)CC2=O)CC1 307032399 345767350 /nfs/dbraw/zinc/76/73/50/345767350.db2.gz KWVMTDKPGPOQIG-UHFFFAOYSA-N 0 0 167.208 0.730 10 0 ACAERN COCC(C)(C)C(N)=S 307034208 345767763 /nfs/dbraw/zinc/76/77/63/345767763.db2.gz SMIVUELQUCNOMK-UHFFFAOYSA-N 0 0 147.243 0.945 10 0 ACAERN Nc1csc(Cn2cncn2)n1 307034232 345767813 /nfs/dbraw/zinc/76/78/13/345767813.db2.gz SPMUBUGEAPKBAE-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN CC1([C@@H](O)C(N)=O)CCCCC1 307034101 345767816 /nfs/dbraw/zinc/76/78/16/345767816.db2.gz UVDKNBJXAQTHHT-ZETCQYMHSA-N 0 0 171.240 0.803 10 0 ACAERN Cn1cnc([C@]2(O)CCOC2(C)C)c1 307033693 345767878 /nfs/dbraw/zinc/76/78/78/345767878.db2.gz UBPUSXNMGTXOAD-SNVBAGLBSA-N 0 0 196.250 0.807 10 0 ACAERN Nc1ccc(O)c(F)n1 307034889 345768425 /nfs/dbraw/zinc/76/84/25/345768425.db2.gz VXXXZMLJKVQURJ-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN CC1([C@H](O)C(N)=O)CCCCC1 307034099 345767953 /nfs/dbraw/zinc/76/79/53/345767953.db2.gz UVDKNBJXAQTHHT-SSDOTTSWSA-N 0 0 171.240 0.803 10 0 ACAERN CCONC(=O)Nc1cc(C)[nH]n1 307034122 345767962 /nfs/dbraw/zinc/76/79/62/345767962.db2.gz MLPDTKPNABSDQO-UHFFFAOYSA-N 0 0 184.199 0.791 10 0 ACAERN CCC(=O)N[C@H]1CCNC(=O)CC1 307034954 345768259 /nfs/dbraw/zinc/76/82/59/345768259.db2.gz WFKAWLBIVPNEOO-SSDOTTSWSA-N 0 0 184.239 0.181 10 0 ACAERN O=c1cc(-c2cscn2)cn[nH]1 307034427 345768282 /nfs/dbraw/zinc/76/82/82/345768282.db2.gz MRTZNLANKMHXNF-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN CCC(=O)N[C@@H]1CCNC(=O)CC1 307034955 345768321 /nfs/dbraw/zinc/76/83/21/345768321.db2.gz WFKAWLBIVPNEOO-ZETCQYMHSA-N 0 0 184.239 0.181 10 0 ACAERN CC[N@@H+]1CC[C@H](NN(C)C)C1 307034903 345768378 /nfs/dbraw/zinc/76/83/78/345768378.db2.gz VZXPJSWWUINBFV-QMMMGPOBSA-N 0 0 157.261 0.147 10 0 ACAERN Cn1ccnc1-c1csc(=NN)[nH]1 307035648 345768851 /nfs/dbraw/zinc/76/88/51/345768851.db2.gz NTUVGUZMBAZVQW-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN C[C@@H](N1C(=O)CNC1=O)C(F)(F)F 307035363 345768914 /nfs/dbraw/zinc/76/89/14/345768914.db2.gz VDVMNTNOHHLBIB-GSVOUGTGSA-N 0 0 196.128 0.489 10 0 ACAERN CNc1ccc(C(N)=S)nn1 307035420 345768932 /nfs/dbraw/zinc/76/89/32/345768932.db2.gz WZZDDTSQHPODCZ-UHFFFAOYSA-N 0 0 168.225 0.153 10 0 ACAERN C[C@H](N1C(=O)CNC1=O)C(F)(F)F 307035364 345769074 /nfs/dbraw/zinc/76/90/74/345769074.db2.gz VDVMNTNOHHLBIB-VKHMYHEASA-N 0 0 196.128 0.489 10 0 ACAERN C[C@@H]1CCCC[C@@H]1[C@@H](O)C(N)=O 307036586 345769349 /nfs/dbraw/zinc/76/93/49/345769349.db2.gz OICQUFRQBSFLNC-GJMOJQLCSA-N 0 0 171.240 0.659 10 0 ACAERN C[C@@H]1CCCC[C@@H]1[C@H](O)C(N)=O 307036584 345769380 /nfs/dbraw/zinc/76/93/80/345769380.db2.gz OICQUFRQBSFLNC-CSMHCCOUSA-N 0 0 171.240 0.659 10 0 ACAERN C[C@@H]1CCCC[C@H]1[C@H](O)C(N)=O 307036588 345769417 /nfs/dbraw/zinc/76/94/17/345769417.db2.gz OICQUFRQBSFLNC-PRJMDXOYSA-N 0 0 171.240 0.659 10 0 ACAERN C[C@H](N1CCNCC1=O)C(F)(F)F 307036504 345769419 /nfs/dbraw/zinc/76/94/19/345769419.db2.gz OGSLLIFVSWWCNU-YFKPBYRVSA-N 0 0 196.172 0.369 10 0 ACAERN C[C@@H](N1CCNCC1=O)C(F)(F)F 307036502 345769552 /nfs/dbraw/zinc/76/95/52/345769552.db2.gz OGSLLIFVSWWCNU-RXMQYKEDSA-N 0 0 196.172 0.369 10 0 ACAERN C[C@@H]1CCCC[C@H]1[C@@H](O)C(N)=O 307036582 345769600 /nfs/dbraw/zinc/76/96/00/345769600.db2.gz OICQUFRQBSFLNC-BWZBUEFSSA-N 0 0 171.240 0.659 10 0 ACAERN Cc1nccnc1N[C@H](C)[C@H](C)O 307037237 345769791 /nfs/dbraw/zinc/76/97/91/345769791.db2.gz OYLUZHJTUAFWBY-SVRRBLITSA-N 0 0 181.239 0.966 10 0 ACAERN CO[C@H]1CCCC[C@H]1NC(N)=O 307037201 345769840 /nfs/dbraw/zinc/76/98/40/345769840.db2.gz OVWNKUKSRGWZAX-RQJHMYQMSA-N 0 0 172.228 0.612 10 0 ACAERN CC(C)(O)CN1CCO[C@H]2C[C@H]21 307037224 345769872 /nfs/dbraw/zinc/76/98/72/345769872.db2.gz OXQLMQHHVWADBC-SFYZADRCSA-N 0 0 171.240 0.230 10 0 ACAERN Cc1nccnc1N[C@H](C)[C@@H](C)O 307037233 345769887 /nfs/dbraw/zinc/76/98/87/345769887.db2.gz OYLUZHJTUAFWBY-HTRCEHHLSA-N 0 0 181.239 0.966 10 0 ACAERN CC(C)(O)CN1CCO[C@@H]2C[C@@H]21 307037223 345769898 /nfs/dbraw/zinc/76/98/98/345769898.db2.gz OXQLMQHHVWADBC-JGVFFNPUSA-N 0 0 171.240 0.230 10 0 ACAERN Cc1nccnc1N[C@@H](C)[C@H](C)O 307037240 345770023 /nfs/dbraw/zinc/77/00/23/345770023.db2.gz OYLUZHJTUAFWBY-XPUUQOCRSA-N 0 0 181.239 0.966 10 0 ACAERN Cc1nccnc1N[C@@H](C)[C@@H](C)O 307037235 345770066 /nfs/dbraw/zinc/77/00/66/345770066.db2.gz OYLUZHJTUAFWBY-POYBYMJQSA-N 0 0 181.239 0.966 10 0 ACAERN Nc1c(F)cccc1N1CC(O)C1 307037164 345770089 /nfs/dbraw/zinc/77/00/89/345770089.db2.gz ORPYGMQTLTZVOG-UHFFFAOYSA-N 0 0 182.198 0.589 10 0 ACAERN CO[C@@H]1CCCC[C@@H]1NC(N)=O 307037199 345770142 /nfs/dbraw/zinc/77/01/42/345770142.db2.gz OVWNKUKSRGWZAX-NKWVEPMBSA-N 0 0 172.228 0.612 10 0 ACAERN Nc1ncnc(NCC(F)(F)F)n1 307038288 345770394 /nfs/dbraw/zinc/77/03/94/345770394.db2.gz FZNWILPUCDDORI-UHFFFAOYSA-N 0 0 193.132 0.428 10 0 ACAERN Cn1nc(Cl)c(=O)cc1N 307038297 345770453 /nfs/dbraw/zinc/77/04/53/345770453.db2.gz GWTFPYXHRXUAKO-UHFFFAOYSA-N 0 0 159.576 0.016 10 0 ACAERN C[C@@H]1C[C@@H](NC=O)[C@@H]1C 307038084 345770480 /nfs/dbraw/zinc/77/04/80/345770480.db2.gz GVHISCRASMBRIN-FSDSQADBSA-N 0 0 127.187 0.777 10 0 ACAERN Cc1nnsc1[C@H]1OC(=O)N=C1N 307038317 345770484 /nfs/dbraw/zinc/77/04/84/345770484.db2.gz GYLKJSHGBUVKMC-GSVOUGTGSA-N 0 0 198.207 0.395 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1NC=O 307038083 345770526 /nfs/dbraw/zinc/77/05/26/345770526.db2.gz GVHISCRASMBRIN-DSYKOEDSSA-N 0 0 127.187 0.777 10 0 ACAERN C[C@@H]1C[C@H](NC=O)[C@@H]1C 307038086 345770555 /nfs/dbraw/zinc/77/05/55/345770555.db2.gz GVHISCRASMBRIN-QYNIQEEDSA-N 0 0 127.187 0.777 10 0 ACAERN C[C@@H]1[C@@H](NC=O)C[C@H]1C 307038087 345770572 /nfs/dbraw/zinc/77/05/72/345770572.db2.gz GVHISCRASMBRIN-VQVTYTSYSA-N 0 0 127.187 0.777 10 0 ACAERN Cc1nnsc1[C@@H]1OC(=O)N=C1N 307038318 345770574 /nfs/dbraw/zinc/77/05/74/345770574.db2.gz GYLKJSHGBUVKMC-VKHMYHEASA-N 0 0 198.207 0.395 10 0 ACAERN CCOC(=O)c1cc(F)ncn1 307038246 345770601 /nfs/dbraw/zinc/77/06/01/345770601.db2.gz FTYNBHLOJOPHBD-UHFFFAOYSA-N 0 0 170.143 0.792 10 0 ACAERN CCC1(NC(N)=O)CC1 307037612 345770636 /nfs/dbraw/zinc/77/06/36/345770636.db2.gz ZIQWNWCRTKGQSO-UHFFFAOYSA-N 0 0 128.175 0.597 10 0 ACAERN Nc1nnnn1[C@@H]1CC12CCCC2 307038387 345770645 /nfs/dbraw/zinc/77/06/45/345770645.db2.gz HEPGHMQMWCIJIK-ZCFIWIBFSA-N 0 0 179.227 0.761 10 0 ACAERN O=C1COC(C2CC2)(C2CC2)CN1 307038016 345770673 /nfs/dbraw/zinc/77/06/73/345770673.db2.gz GPHOVFDSRSLICX-UHFFFAOYSA-N 0 0 181.235 0.692 10 0 ACAERN Nc1nnnn1[C@H]1CC12CCCC2 307038385 345770725 /nfs/dbraw/zinc/77/07/25/345770725.db2.gz HEPGHMQMWCIJIK-LURJTMIESA-N 0 0 179.227 0.761 10 0 ACAERN CCc1nnc(-c2ccncn2)[nH]1 307038739 345770990 /nfs/dbraw/zinc/77/09/90/345770990.db2.gz GLFSFIYXLSEIIZ-UHFFFAOYSA-N 0 0 175.195 0.824 10 0 ACAERN Cc1cc(CO)nc(N2CC=CC2)n1 307039204 345771021 /nfs/dbraw/zinc/77/10/21/345771021.db2.gz JCNNNBOWYRPKOT-UHFFFAOYSA-N 0 0 191.234 0.654 10 0 ACAERN Cc1csc(-c2nnc(N)n2N)c1 307038450 345771106 /nfs/dbraw/zinc/77/11/06/345771106.db2.gz PJRNDFCLRAHNNU-UHFFFAOYSA-N 0 0 195.251 0.611 10 0 ACAERN O=C1NCCN1CCCF 307038631 345771140 /nfs/dbraw/zinc/77/11/40/345771140.db2.gz IHAMNSNFFJWXHJ-UHFFFAOYSA-N 0 0 146.165 0.371 10 0 ACAERN C[C@@H]1C[C@@H](CNC=O)CCO1 307039132 345771145 /nfs/dbraw/zinc/77/11/45/345771145.db2.gz ICUOXQKVQCLLNW-SFYZADRCSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@H]1C[C@@H](CNC=O)CCO1 307039133 345771227 /nfs/dbraw/zinc/77/12/27/345771227.db2.gz ICUOXQKVQCLLNW-YUMQZZPRSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@@H]1C[C@H](CNC=O)CCO1 307039130 345771335 /nfs/dbraw/zinc/77/13/35/345771335.db2.gz ICUOXQKVQCLLNW-HTQZYQBOSA-N 0 0 157.213 0.548 10 0 ACAERN CON1CCC(=O)[C@H](C)[C@H]1C 307039636 345771626 /nfs/dbraw/zinc/77/16/26/345771626.db2.gz IRQKFODIFVIPPD-RNFRBKRXSA-N 0 0 157.213 0.847 10 0 ACAERN CON1CCC(=O)[C@@H](C)[C@@H]1C 307039634 345771663 /nfs/dbraw/zinc/77/16/63/345771663.db2.gz IRQKFODIFVIPPD-BQBZGAKWSA-N 0 0 157.213 0.847 10 0 ACAERN Cc1sccc1[C@H](O)C(N)=O 307039231 345771754 /nfs/dbraw/zinc/77/17/54/345771754.db2.gz JJNKVBOXGRMGQS-LURJTMIESA-N 0 0 171.221 0.575 10 0 ACAERN Cc1sccc1[C@@H](O)C(N)=O 307039232 345771781 /nfs/dbraw/zinc/77/17/81/345771781.db2.gz JJNKVBOXGRMGQS-ZCFIWIBFSA-N 0 0 171.221 0.575 10 0 ACAERN Cc1nc(S[C@H]2CCNC2=O)n[nH]1 307040410 345772243 /nfs/dbraw/zinc/77/22/43/345772243.db2.gz QQGSFXLSLITHNX-YFKPBYRVSA-N 0 0 198.251 0.094 10 0 ACAERN Cc1nc(S[C@@H]2CCNC2=O)n[nH]1 307040408 345772178 /nfs/dbraw/zinc/77/21/78/345772178.db2.gz QQGSFXLSLITHNX-RXMQYKEDSA-N 0 0 198.251 0.094 10 0 ACAERN CCNC(=O)N1CCOCC[C@@H]1C 307040769 345772277 /nfs/dbraw/zinc/77/22/77/345772277.db2.gz QWXUDMNKSCCGNF-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN CCNC(=O)N1CCOCC[C@H]1C 307040768 345772487 /nfs/dbraw/zinc/77/24/87/345772487.db2.gz QWXUDMNKSCCGNF-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN Cn1ncnc1C(=O)c1cscn1 307041019 345772558 /nfs/dbraw/zinc/77/25/58/345772558.db2.gz NKYPBDXFOFIBTF-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN CNc1ccc(-n2cnnc2)cn1 307041612 345772849 /nfs/dbraw/zinc/77/28/49/345772849.db2.gz OTSZLSOGKWVRQB-UHFFFAOYSA-N 0 0 175.195 0.704 10 0 ACAERN CO[C@@]1(C)CCN(C=O)C1 307041485 345772939 /nfs/dbraw/zinc/77/29/39/345772939.db2.gz RRCBHBXLHQXIEX-ZETCQYMHSA-N 0 0 143.186 0.254 10 0 ACAERN Nc1ncc(Cl)c(N2CCC2)n1 307042095 345773508 /nfs/dbraw/zinc/77/35/08/345773508.db2.gz ARPOUSDAOIWWSX-UHFFFAOYSA-N 0 0 184.630 0.922 10 0 ACAERN CO[C@]1(C)CCN(C=O)C1 307041484 345773176 /nfs/dbraw/zinc/77/31/76/345773176.db2.gz RRCBHBXLHQXIEX-SSDOTTSWSA-N 0 0 143.186 0.254 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]2CNC(=O)CO2)O1 307042467 345773655 /nfs/dbraw/zinc/77/36/55/345773655.db2.gz MBTXQSDQOZIHDA-PRJMDXOYSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]2CNC(=O)CO2)O1 307042465 345773369 /nfs/dbraw/zinc/77/33/69/345773369.db2.gz MBTXQSDQOZIHDA-CSMHCCOUSA-N 0 0 185.223 0.069 10 0 ACAERN O=Cc1cccn1C1CS(=O)(=O)C1 307042441 345773528 /nfs/dbraw/zinc/77/35/28/345773528.db2.gz LXZWHFXDUCDVDR-UHFFFAOYSA-N 0 0 199.231 0.270 10 0 ACAERN O=C(NC1CC1)N[C@H]1CC[C@@H](O)C1 307042110 345773530 /nfs/dbraw/zinc/77/35/30/345773530.db2.gz RTNLRFJZQRFVOE-JGVFFNPUSA-N 0 0 184.239 0.361 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]2CNC(=O)CO2)O1 307042464 345773542 /nfs/dbraw/zinc/77/35/42/345773542.db2.gz MBTXQSDQOZIHDA-BWZBUEFSSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H]2CNC(=O)CO2)O1 307042466 345773687 /nfs/dbraw/zinc/77/36/87/345773687.db2.gz MBTXQSDQOZIHDA-GJMOJQLCSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@H]1N[C@@H](c2ccccn2)NC1=O 307043881 345774643 /nfs/dbraw/zinc/77/46/43/345774643.db2.gz SYIMPIASHDEIIX-HTRCEHHLSA-N 0 0 177.207 0.188 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ncc(N)cn1 307043970 345774666 /nfs/dbraw/zinc/77/46/66/345774666.db2.gz NJJQRNFDMCTAJO-PHDIDXHHSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H]1N[C@@H](c2ccccn2)NC1=O 307043882 345774731 /nfs/dbraw/zinc/77/47/31/345774731.db2.gz SYIMPIASHDEIIX-POYBYMJQSA-N 0 0 177.207 0.188 10 0 ACAERN C[C@@H]1N[C@H](c2ccccn2)NC1=O 307043885 345774749 /nfs/dbraw/zinc/77/47/49/345774749.db2.gz SYIMPIASHDEIIX-XPUUQOCRSA-N 0 0 177.207 0.188 10 0 ACAERN C[C@H](Nc1nnnn1C)C(F)F 307044291 345774798 /nfs/dbraw/zinc/77/47/98/345774798.db2.gz TXSRCDBNFWQSFO-VKHMYHEASA-N 0 0 177.158 0.276 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ncc(N)cn1 307043972 345774859 /nfs/dbraw/zinc/77/48/59/345774859.db2.gz NJJQRNFDMCTAJO-WDSKDSINSA-N 0 0 182.227 0.240 10 0 ACAERN COCCNc1ccc(=O)[nH]c1 307044096 345774868 /nfs/dbraw/zinc/77/48/68/345774868.db2.gz WJDQFSYSHNECGI-UHFFFAOYSA-N 0 0 168.196 0.846 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ncc(N)cn1 307043971 345774870 /nfs/dbraw/zinc/77/48/70/345774870.db2.gz NJJQRNFDMCTAJO-RITPCOANSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)C(C)(F)F 307043919 345774912 /nfs/dbraw/zinc/77/49/12/345774912.db2.gz VSEOSHHFPGYAIL-YFKPBYRVSA-N 0 0 195.209 0.917 10 0 ACAERN C[C@H](Nc1ncc(N)cn1)[C@@H](C)O 307043969 345774927 /nfs/dbraw/zinc/77/49/27/345774927.db2.gz NJJQRNFDMCTAJO-NTSWFWBYSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)C(C)(F)F 307043917 345774933 /nfs/dbraw/zinc/77/49/33/345774933.db2.gz VSEOSHHFPGYAIL-RXMQYKEDSA-N 0 0 195.209 0.917 10 0 ACAERN C[C@@H](Nc1nnnn1C)C(F)F 307044284 345774977 /nfs/dbraw/zinc/77/49/77/345774977.db2.gz TXSRCDBNFWQSFO-GSVOUGTGSA-N 0 0 177.158 0.276 10 0 ACAERN CN1C(=O)N[C@H](CC(F)(F)F)C1=O 307045111 345775343 /nfs/dbraw/zinc/77/53/43/345775343.db2.gz ZHPBIBYTSSMMLD-GSVOUGTGSA-N 0 0 196.128 0.489 10 0 ACAERN C/C=C/CN1CCCNC1=O 307045188 345775426 /nfs/dbraw/zinc/77/54/26/345775426.db2.gz VAASJEKYRNHUCO-NSCUHMNNSA-N 0 0 154.213 0.978 10 0 ACAERN CN1C(=O)N[C@@H](CC(F)(F)F)C1=O 307045112 345775650 /nfs/dbraw/zinc/77/56/50/345775650.db2.gz ZHPBIBYTSSMMLD-VKHMYHEASA-N 0 0 196.128 0.489 10 0 ACAERN Cc1cc(CNN2CCOCC2)on1 307044765 345775698 /nfs/dbraw/zinc/77/56/98/345775698.db2.gz YLVUTYQHDREGFK-UHFFFAOYSA-N 0 0 197.238 0.320 10 0 ACAERN CC[C@]1(N2CCC(=O)C2)CCOC1 307045911 345776127 /nfs/dbraw/zinc/77/61/27/345776127.db2.gz WVDBGHKMCLGRFS-JTQLQIEISA-N 0 0 183.251 0.830 10 0 ACAERN Cc1cnccc1[C@@H]1CC(=O)N1 307046306 345776137 /nfs/dbraw/zinc/77/61/37/345776137.db2.gz XJSQKJYXEQOJFM-QMMMGPOBSA-N 0 0 162.192 0.951 10 0 ACAERN Cc1cnccc1[C@H]1CC(=O)N1 307046305 345776198 /nfs/dbraw/zinc/77/61/98/345776198.db2.gz XJSQKJYXEQOJFM-MRVPVSSYSA-N 0 0 162.192 0.951 10 0 ACAERN CN1CC(Nc2ccc(Cl)nn2)C1 307046105 345776365 /nfs/dbraw/zinc/77/63/65/345776365.db2.gz XBUZHOOELXNBJW-UHFFFAOYSA-N 0 0 198.657 0.856 10 0 ACAERN CC[C@@]1(N2CCC(=O)C2)CCOC1 307045912 345776441 /nfs/dbraw/zinc/77/64/41/345776441.db2.gz WVDBGHKMCLGRFS-SNVBAGLBSA-N 0 0 183.251 0.830 10 0 ACAERN C/C=C/CNC(=O)NCC 307046647 345776657 /nfs/dbraw/zinc/77/66/57/345776657.db2.gz YFQFDHXTKPAKDM-HWKANZROSA-N 0 0 142.202 0.882 10 0 ACAERN Cc1c(N)cccc1N1CC(O)C1 307046712 345776745 /nfs/dbraw/zinc/77/67/45/345776745.db2.gz YLULKNNWECTDHZ-UHFFFAOYSA-N 0 0 178.235 0.758 10 0 ACAERN Cc1cc(CN2CC[C@@H](O)C2)n[nH]1 307047048 345776777 /nfs/dbraw/zinc/77/67/77/345776777.db2.gz ZNSVURVDSYOYAY-SECBINFHSA-N 0 0 181.239 0.285 10 0 ACAERN CCn1cc(N[C@@H]2CCNC2=O)cn1 307048702 345777875 /nfs/dbraw/zinc/77/78/75/345777875.db2.gz GCENAFHAQWCSJA-MRVPVSSYSA-N 0 0 194.238 0.203 10 0 ACAERN CCn1cc(N[C@H]2CCNC2=O)cn1 307048705 345777913 /nfs/dbraw/zinc/77/79/13/345777913.db2.gz GCENAFHAQWCSJA-QMMMGPOBSA-N 0 0 194.238 0.203 10 0 ACAERN Cn1cc(C2=NC(=O)CS2)cn1 307049427 345778075 /nfs/dbraw/zinc/77/80/75/345778075.db2.gz KNEIOWRZKTYVCY-UHFFFAOYSA-N 0 0 181.220 0.440 10 0 ACAERN C[C@@H](N1CCCNC1=O)C(C)(C)O 307050349 345778432 /nfs/dbraw/zinc/77/84/32/345778432.db2.gz REJWKLZYUGSOED-SSDOTTSWSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@H]1OCC[C@H]1NC(=O)C(C)(F)F 307050057 345778580 /nfs/dbraw/zinc/77/85/80/345778580.db2.gz HMIUDTFSEUMGPJ-PHDIDXHHSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@H](N1CCCNC1=O)C(C)(C)O 307050350 345778619 /nfs/dbraw/zinc/77/86/19/345778619.db2.gz REJWKLZYUGSOED-ZETCQYMHSA-N 0 0 186.255 0.561 10 0 ACAERN Nc1nnc(-c2sccc2F)n1N 307050208 345778759 /nfs/dbraw/zinc/77/87/59/345778759.db2.gz LMUGIRHMVYUYGK-UHFFFAOYSA-N 0 0 199.214 0.442 10 0 ACAERN Cn1cc([C@@H]2NC(=O)C2(C)C)nn1 307050605 345779161 /nfs/dbraw/zinc/77/91/61/345779161.db2.gz LZLHFLJCYLNENY-LURJTMIESA-N 0 0 180.211 0.012 10 0 ACAERN COC[C@@H]([NH3+])c1cc(F)ccn1 307051196 345779332 /nfs/dbraw/zinc/77/93/32/345779332.db2.gz MRPBHQMYAPAFNG-SSDOTTSWSA-N 0 0 170.187 0.867 10 0 ACAERN Cn1cnc(Oc2c[nH+]ccc2N)n1 307051332 345779350 /nfs/dbraw/zinc/77/93/50/345779350.db2.gz SNQGKZNTEXZOQG-UHFFFAOYSA-N 0 0 191.194 0.585 10 0 ACAERN Cn1cc([C@H]2NC(=O)C2(C)C)nn1 307050606 345779474 /nfs/dbraw/zinc/77/94/74/345779474.db2.gz LZLHFLJCYLNENY-ZCFIWIBFSA-N 0 0 180.211 0.012 10 0 ACAERN CC1CN(C(=O)Cc2ccon2)C1 307051880 345779810 /nfs/dbraw/zinc/77/98/10/345779810.db2.gz JKGKCRZEXZYQLM-UHFFFAOYSA-N 0 0 180.207 0.695 10 0 ACAERN CC(C)C1CC2(COCC(=O)N2)C1 307052270 345779980 /nfs/dbraw/zinc/77/99/80/345779980.db2.gz UGHJGLNXYXGXGX-UHFFFAOYSA-N 0 0 183.251 0.938 10 0 ACAERN CCNC(=O)[C@@H]1CCNC(=O)CC1 307051699 345780019 /nfs/dbraw/zinc/78/00/19/345780019.db2.gz SZQDOCHTZVVCNC-ZETCQYMHSA-N 0 0 184.239 0.039 10 0 ACAERN Nc1csc(C(=O)N2CC(O)C2)c1 307052028 345780247 /nfs/dbraw/zinc/78/02/47/345780247.db2.gz UCPKHTDMTPZFQL-UHFFFAOYSA-N 0 0 198.247 0.147 10 0 ACAERN CCNC(=O)[C@H]1CCNC(=O)CC1 307051698 345780261 /nfs/dbraw/zinc/78/02/61/345780261.db2.gz SZQDOCHTZVVCNC-SSDOTTSWSA-N 0 0 184.239 0.039 10 0 ACAERN C[C@H](N)c1ncc(-c2cnn(C)n2)o1 307051842 345780371 /nfs/dbraw/zinc/78/03/71/345780371.db2.gz JILYWRWEJDLWRC-YFKPBYRVSA-N 0 0 193.210 0.490 10 0 ACAERN C[C@@H](N)c1ncc(-c2cnn(C)n2)o1 307051841 345780378 /nfs/dbraw/zinc/78/03/78/345780378.db2.gz JILYWRWEJDLWRC-RXMQYKEDSA-N 0 0 193.210 0.490 10 0 ACAERN CC1(C)OCC[C@]12CNC(=O)CO2 307052361 345780665 /nfs/dbraw/zinc/78/06/65/345780665.db2.gz UNAYWSGVBOGCSS-VIFPVBQESA-N 0 0 185.223 0.071 10 0 ACAERN COCC(=O)NC1CC(C)(C)C1 307083769 345800577 /nfs/dbraw/zinc/80/05/77/345800577.db2.gz RFAAQDOUTKGIRC-UHFFFAOYSA-N 0 0 171.240 0.938 10 0 ACAERN N[C@H](c1ccncn1)c1ccns1 307052962 345780698 /nfs/dbraw/zinc/78/06/98/345780698.db2.gz KHCXRWIUPXRDGJ-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1cc(-c2cnc(=O)[nH]c2)cn1 307053019 345780771 /nfs/dbraw/zinc/78/07/71/345780771.db2.gz VKKVYYUCMSOHJJ-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN CC(=O)c1nc(Cn2cccn2)no1 307052786 345780797 /nfs/dbraw/zinc/78/07/97/345780797.db2.gz OSJGCZQAAPLVRP-UHFFFAOYSA-N 0 0 192.178 0.517 10 0 ACAERN CC[NH+]1CC([N-]c2nc(C)no2)C1 307053013 345780801 /nfs/dbraw/zinc/78/08/01/345780801.db2.gz VJVKGALUJLHAOW-UHFFFAOYSA-N 0 0 182.227 0.494 10 0 ACAERN CC1(C)OCC[C@@]12CNC(=O)CO2 307052360 345780848 /nfs/dbraw/zinc/78/08/48/345780848.db2.gz UNAYWSGVBOGCSS-SECBINFHSA-N 0 0 185.223 0.071 10 0 ACAERN N[C@@H](c1ccncn1)c1ccns1 307052964 345780914 /nfs/dbraw/zinc/78/09/14/345780914.db2.gz KHCXRWIUPXRDGJ-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN Cc1nccn(C[C@H](C)CO)c1=O 307054132 345781217 /nfs/dbraw/zinc/78/12/17/345781217.db2.gz WQTSHAATGHWIIK-ZETCQYMHSA-N 0 0 182.223 0.180 10 0 ACAERN Cc1nccn(C[C@@H](C)CO)c1=O 307054131 345781298 /nfs/dbraw/zinc/78/12/98/345781298.db2.gz WQTSHAATGHWIIK-SSDOTTSWSA-N 0 0 182.223 0.180 10 0 ACAERN O=C(c1nc[nH]n1)c1ccc[nH]1 307054771 345781814 /nfs/dbraw/zinc/78/18/14/345781814.db2.gz RRTURPISEVJCTN-UHFFFAOYSA-N 0 0 162.152 0.364 10 0 ACAERN CC1(C)CC[C@@H]1[NH2+][C@H]1CO[N-]C1=O 307054671 345781976 /nfs/dbraw/zinc/78/19/76/345781976.db2.gz XUSMIEMNIYYQMA-BQBZGAKWSA-N 0 0 184.239 0.195 10 0 ACAERN CN1C(=S)N=NC1[C@H]1[C@@H]2COC[C@@H]21 307054613 345781992 /nfs/dbraw/zinc/78/19/92/345781992.db2.gz XRFIZZFPBOLXGT-FMCRUOTFSA-N 0 0 197.263 0.464 10 0 ACAERN CC1(C)CC[C@@H]1[NH2+][C@@H]1CO[N-]C1=O 307054675 345782049 /nfs/dbraw/zinc/78/20/49/345782049.db2.gz XUSMIEMNIYYQMA-RQJHMYQMSA-N 0 0 184.239 0.195 10 0 ACAERN CC1(C)CC[C@H]1[NH2+][C@H]1CO[N-]C1=O 307054672 345782078 /nfs/dbraw/zinc/78/20/78/345782078.db2.gz XUSMIEMNIYYQMA-NKWVEPMBSA-N 0 0 184.239 0.195 10 0 ACAERN CC1(C)CC[C@H]1[NH2+][C@@H]1CO[N-]C1=O 307054674 345782135 /nfs/dbraw/zinc/78/21/35/345782135.db2.gz XUSMIEMNIYYQMA-RNFRBKRXSA-N 0 0 184.239 0.195 10 0 ACAERN NC(=O)[C@H]1CCCN1C(F)(F)F 307056039 345782371 /nfs/dbraw/zinc/78/23/71/345782371.db2.gz BAAIDOQCICFBAY-SCSAIBSYSA-N 0 0 182.145 0.456 10 0 ACAERN NC(=O)[C@@H]1CCCN1C(F)(F)F 307056037 345782378 /nfs/dbraw/zinc/78/23/78/345782378.db2.gz BAAIDOQCICFBAY-BYPYZUCNSA-N 0 0 182.145 0.456 10 0 ACAERN CC[C@@](O)(C(N)=O)C1CCC1 307055658 345782404 /nfs/dbraw/zinc/78/24/04/345782404.db2.gz ZGMKGKATZBIKBB-QMMMGPOBSA-N 0 0 157.213 0.413 10 0 ACAERN O=C(NC1CCC1)N1CCOC1 307055693 345782577 /nfs/dbraw/zinc/78/25/77/345782577.db2.gz ZKFWGCGCDDWZOS-UHFFFAOYSA-N 0 0 170.212 0.538 10 0 ACAERN CC[C@](O)(C(N)=O)C1CCC1 307055657 345782675 /nfs/dbraw/zinc/78/26/75/345782675.db2.gz ZGMKGKATZBIKBB-MRVPVSSYSA-N 0 0 157.213 0.413 10 0 ACAERN NC(=S)C[C@H]1CCN(C=O)C1 307115546 345818418 /nfs/dbraw/zinc/81/84/18/345818418.db2.gz DBXUSZHWINQCLE-ZCFIWIBFSA-N 0 0 172.253 0.141 10 0 ACAERN CN(CC(N)=O)c1c(N)cccc1F 307056751 345783208 /nfs/dbraw/zinc/78/32/08/345783208.db2.gz DCKKWSZEWSGKCB-UHFFFAOYSA-N 0 0 197.213 0.329 10 0 ACAERN CC1(C)C(=O)N[C@@H]1c1csnn1 307057629 345783646 /nfs/dbraw/zinc/78/36/46/345783646.db2.gz ZHQDROVQLJXRDQ-RXMQYKEDSA-N 0 0 183.236 0.735 10 0 ACAERN C/C=C/CNc1nc[nH]c(=O)c1N 307058116 345783774 /nfs/dbraw/zinc/78/37/74/345783774.db2.gz AYJUKBQSGYIYEO-NSCUHMNNSA-N 0 0 180.211 0.752 10 0 ACAERN Cn1ncnc1[C@H](O)C(F)(F)Cl 307057581 345783798 /nfs/dbraw/zinc/78/37/98/345783798.db2.gz ZFNKJHFDLYQPCZ-VKHMYHEASA-N 0 0 197.572 0.680 10 0 ACAERN Cn1ncnc1[C@@H](O)C(F)(F)Cl 307057580 345783929 /nfs/dbraw/zinc/78/39/29/345783929.db2.gz ZFNKJHFDLYQPCZ-GSVOUGTGSA-N 0 0 197.572 0.680 10 0 ACAERN CC1(C)C(=O)N[C@H]1c1csnn1 307057630 345783934 /nfs/dbraw/zinc/78/39/34/345783934.db2.gz ZHQDROVQLJXRDQ-YFKPBYRVSA-N 0 0 183.236 0.735 10 0 ACAERN CC1(C)CN(c2ccc(N)nn2)C1 307057660 345783984 /nfs/dbraw/zinc/78/39/84/345783984.db2.gz ZNAUASJQPRJYBI-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN Cc1nnc(C(=O)C2CC2)n1C 307057839 345784030 /nfs/dbraw/zinc/78/40/30/345784030.db2.gz LLHIABKPUCDGCX-UHFFFAOYSA-N 0 0 165.196 0.716 10 0 ACAERN C[C@@H](O)c1cnnn1-c1cccnc1 307058877 345784288 /nfs/dbraw/zinc/78/42/88/345784288.db2.gz MEYFOVQREODVRY-SSDOTTSWSA-N 0 0 190.206 0.716 10 0 ACAERN CC1(C)C[C@@H]1[C@@](C)([NH3+])C(=O)[O-] 307058903 345784294 /nfs/dbraw/zinc/78/42/94/345784294.db2.gz GYRHCNXXFJDTMN-YLWLKBPMSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@]1(CN2CN=NC2=S)CCOC1 307058853 345784299 /nfs/dbraw/zinc/78/42/99/345784299.db2.gz GPQUXQFNZJELDU-MRVPVSSYSA-N 0 0 199.279 0.993 10 0 ACAERN CCN1C(=O)[C@H]2[C@@H](C)OCCN2C1=O 307058824 345784322 /nfs/dbraw/zinc/78/43/22/345784322.db2.gz GJRYPIBQWWTSEV-RNFRBKRXSA-N 0 0 198.222 0.058 10 0 ACAERN CC[C@H]1CCN1S(=O)(=O)N(C)C 307058888 345784325 /nfs/dbraw/zinc/78/43/25/345784325.db2.gz MFHPBYYAOCEJRW-ZETCQYMHSA-N 0 0 192.284 0.277 10 0 ACAERN CCN1C(=O)[C@H]2[C@H](C)OCCN2C1=O 307058823 345784332 /nfs/dbraw/zinc/78/43/32/345784332.db2.gz GJRYPIBQWWTSEV-NKWVEPMBSA-N 0 0 198.222 0.058 10 0 ACAERN CCCC(=O)c1ncnn1C 307059005 345784333 /nfs/dbraw/zinc/78/43/33/345784333.db2.gz HADYVBGHDAYDJR-UHFFFAOYSA-N 0 0 153.185 0.798 10 0 ACAERN CC1(C)C[C@H]1[C@](C)([NH3+])C(=O)[O-] 307058902 345784370 /nfs/dbraw/zinc/78/43/70/345784370.db2.gz GYRHCNXXFJDTMN-XRGYYRRGSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)C[C@H]1[C@@](C)([NH3+])C(=O)[O-] 307058899 345784394 /nfs/dbraw/zinc/78/43/94/345784394.db2.gz GYRHCNXXFJDTMN-SVGQVSJJSA-N 0 0 157.213 0.835 10 0 ACAERN CC[C@@H]1CCN1S(=O)(=O)N(C)C 307058883 345784414 /nfs/dbraw/zinc/78/44/14/345784414.db2.gz MFHPBYYAOCEJRW-SSDOTTSWSA-N 0 0 192.284 0.277 10 0 ACAERN CNC(=O)c1cncnc1C(C)C 307058274 345784429 /nfs/dbraw/zinc/78/44/29/345784429.db2.gz BDEBXFDKRWBMSX-UHFFFAOYSA-N 0 0 179.223 0.960 10 0 ACAERN NC(=O)N1CCO[C@H](C(F)F)C1 307058203 345784481 /nfs/dbraw/zinc/78/44/81/345784481.db2.gz LXPREAQTYDYJAY-BYPYZUCNSA-N 0 0 180.154 0.031 10 0 ACAERN CC1(C)C[C@@H]1[C@](C)([NH3+])C(=O)[O-] 307058900 345784495 /nfs/dbraw/zinc/78/44/95/345784495.db2.gz GYRHCNXXFJDTMN-XNCJUZBTSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@]1(CN2CN=NC2=S)CCOC1 307058855 345784505 /nfs/dbraw/zinc/78/45/05/345784505.db2.gz GPQUXQFNZJELDU-QMMMGPOBSA-N 0 0 199.279 0.993 10 0 ACAERN CN1CC(Nc2ccnc(F)c2)C1 307058291 345784521 /nfs/dbraw/zinc/78/45/21/345784521.db2.gz BETCWTBPYYJEGZ-UHFFFAOYSA-N 0 0 181.214 0.947 10 0 ACAERN NC(=O)N1CCO[C@@H](C(F)F)C1 307058204 345784556 /nfs/dbraw/zinc/78/45/56/345784556.db2.gz LXPREAQTYDYJAY-SCSAIBSYSA-N 0 0 180.154 0.031 10 0 ACAERN CCN1C(=O)[C@@H]2[C@@H](C)OCCN2C1=O 307058825 345784574 /nfs/dbraw/zinc/78/45/74/345784574.db2.gz GJRYPIBQWWTSEV-RQJHMYQMSA-N 0 0 198.222 0.058 10 0 ACAERN CCN1C(=O)[C@@H]2[C@H](C)OCCN2C1=O 307058821 345784599 /nfs/dbraw/zinc/78/45/99/345784599.db2.gz GJRYPIBQWWTSEV-BQBZGAKWSA-N 0 0 198.222 0.058 10 0 ACAERN CC(=O)c1cnnn1C[C@@H]1CCOC1 307059521 345784868 /nfs/dbraw/zinc/78/48/68/345784868.db2.gz CHNBRAOCQCJCFZ-QMMMGPOBSA-N 0 0 195.222 0.517 10 0 ACAERN CC(=O)c1cnnn1C[C@H]1CCOC1 307059519 345785013 /nfs/dbraw/zinc/78/50/13/345785013.db2.gz CHNBRAOCQCJCFZ-MRVPVSSYSA-N 0 0 195.222 0.517 10 0 ACAERN Cc1ccnc(CNC2COC2)c1 307060094 345785515 /nfs/dbraw/zinc/78/55/15/345785515.db2.gz CWYZSTFSBPLRLF-UHFFFAOYSA-N 0 0 178.235 0.878 10 0 ACAERN C[C@@H]1C[C@@H](NC#N)[C@@H](C)O1 307060483 345785554 /nfs/dbraw/zinc/78/55/54/345785554.db2.gz DJSYDGTXIFKKON-FSDSQADBSA-N 0 0 140.186 0.623 10 0 ACAERN C[C@@H]1C[C@H](NC#N)[C@@H](C)O1 307060484 345785653 /nfs/dbraw/zinc/78/56/53/345785653.db2.gz DJSYDGTXIFKKON-QYNIQEEDSA-N 0 0 140.186 0.623 10 0 ACAERN Cc1csc(N2CCNC(=O)C2)n1 307060139 345785665 /nfs/dbraw/zinc/78/56/65/345785665.db2.gz DDWJMDXUICPQJT-UHFFFAOYSA-N 0 0 197.263 0.388 10 0 ACAERN [NH3+]Cc1cccnc1N1CC=CC1 307059919 345785707 /nfs/dbraw/zinc/78/57/07/345785707.db2.gz IQPOCVQHETZJGK-UHFFFAOYSA-N 0 0 175.235 0.917 10 0 ACAERN Cn1nncc1C(=O)C(C)(C)F 307060255 345785767 /nfs/dbraw/zinc/78/57/67/345785767.db2.gz IWNYITJAOYPJMF-UHFFFAOYSA-N 0 0 171.175 0.746 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1NC#N 307060485 345785780 /nfs/dbraw/zinc/78/57/80/345785780.db2.gz DJSYDGTXIFKKON-VQVTYTSYSA-N 0 0 140.186 0.623 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1NC#N 307060482 345785783 /nfs/dbraw/zinc/78/57/83/345785783.db2.gz DJSYDGTXIFKKON-DSYKOEDSSA-N 0 0 140.186 0.623 10 0 ACAERN CNC(=S)N1CC(F)C1 307060441 345785817 /nfs/dbraw/zinc/78/58/17/345785817.db2.gz DFDXBZVLHVZNOD-UHFFFAOYSA-N 0 0 148.206 0.144 10 0 ACAERN CC1=NN(C[C@@H](C)O)C(=O)[C@@H]1C 307060784 345786128 /nfs/dbraw/zinc/78/61/28/345786128.db2.gz DUFUHWFRQMQUBD-PHDIDXHHSA-N 0 0 170.212 0.221 10 0 ACAERN CC1=NN(C[C@@H](C)O)C(=O)[C@H]1C 307060785 345786292 /nfs/dbraw/zinc/78/62/92/345786292.db2.gz DUFUHWFRQMQUBD-RITPCOANSA-N 0 0 170.212 0.221 10 0 ACAERN C/C=C/C[N@@H+]1CCCNC(=O)[C@@H]1C 307060905 345786379 /nfs/dbraw/zinc/78/63/79/345786379.db2.gz NWUAUHRGUMRWRI-NWALNABHSA-N 0 0 182.267 0.773 10 0 ACAERN CC1=NN(C[C@H](C)O)C(=O)[C@@H]1C 307060783 345786410 /nfs/dbraw/zinc/78/64/10/345786410.db2.gz DUFUHWFRQMQUBD-NTSWFWBYSA-N 0 0 170.212 0.221 10 0 ACAERN CCC[C@@H]1NC(C)(C)C(=O)NC1=O 307060906 345786438 /nfs/dbraw/zinc/78/64/38/345786438.db2.gz NWWYXOBDSTVJBF-LURJTMIESA-N 0 0 184.239 0.180 10 0 ACAERN CCC[C@H]1NC(C)(C)C(=O)NC1=O 307060907 345786480 /nfs/dbraw/zinc/78/64/80/345786480.db2.gz NWWYXOBDSTVJBF-ZCFIWIBFSA-N 0 0 184.239 0.180 10 0 ACAERN C/C=C/C[N@@H+]1CCCNC(=O)[C@H]1C 307060904 345786573 /nfs/dbraw/zinc/78/65/73/345786573.db2.gz NWUAUHRGUMRWRI-CDAZIORVSA-N 0 0 182.267 0.773 10 0 ACAERN CC1=NN(C[C@H](C)O)C(=O)[C@H]1C 307060786 345786607 /nfs/dbraw/zinc/78/66/07/345786607.db2.gz DUFUHWFRQMQUBD-WDSKDSINSA-N 0 0 170.212 0.221 10 0 ACAERN Cc1nc(N)nc(N[C@H]2CC[C@H]2C)n1 307061960 345787003 /nfs/dbraw/zinc/78/70/03/345787003.db2.gz MSWBFQACXKSBTI-VDTYLAMSSA-N 0 0 193.254 0.973 10 0 ACAERN Cc1nc(N)nc(N[C@@H]2CC[C@@H]2C)n1 307061956 345787048 /nfs/dbraw/zinc/78/70/48/345787048.db2.gz MSWBFQACXKSBTI-CAHLUQPWSA-N 0 0 193.254 0.973 10 0 ACAERN Cc1noc(C)c1CN1C[C@@H](O)CO1 307065164 345789128 /nfs/dbraw/zinc/78/91/28/345789128.db2.gz RKUGCJJEFMMEOE-MRVPVSSYSA-N 0 0 198.222 0.400 10 0 ACAERN Cc1nc(N)nc(N[C@@H]2CC[C@H]2C)n1 307061958 345787113 /nfs/dbraw/zinc/78/71/13/345787113.db2.gz MSWBFQACXKSBTI-IYSWYEEDSA-N 0 0 193.254 0.973 10 0 ACAERN Cc1nc(N)nc(N[C@H]2CC[C@@H]2C)n1 307061957 345787204 /nfs/dbraw/zinc/78/72/04/345787204.db2.gz MSWBFQACXKSBTI-FSPLSTOPSA-N 0 0 193.254 0.973 10 0 ACAERN Cc1c[nH]nc1-c1nn(C)c(=S)[nH]1 307062074 345787302 /nfs/dbraw/zinc/78/73/02/345787302.db2.gz MBDYJDVTQXCBJE-UHFFFAOYSA-N 0 0 195.251 0.802 10 0 ACAERN O=Cc1nc(CN2CCCC2)no1 307062095 345787308 /nfs/dbraw/zinc/78/73/08/345787308.db2.gz MFCGSXWCPDAHRK-UHFFFAOYSA-N 0 0 181.195 0.478 10 0 ACAERN Cn1cc(N)cc1C(=O)N1CCC1 307061962 345787376 /nfs/dbraw/zinc/78/73/76/345787376.db2.gz MTNLHGPIKNGJJA-UHFFFAOYSA-N 0 0 179.223 0.453 10 0 ACAERN Cn1ccc(NCc2cn[nH]c2)n1 307062699 345787550 /nfs/dbraw/zinc/78/75/50/345787550.db2.gz NEYYZMIRANMCKS-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN O[C@H](c1ccnnc1)c1ccc[nH]1 307062825 345787628 /nfs/dbraw/zinc/78/76/28/345787628.db2.gz OQERDHKISPNIOR-SECBINFHSA-N 0 0 175.191 0.886 10 0 ACAERN O=c1ccc(NC2CCOCC2)n[nH]1 307062555 345787759 /nfs/dbraw/zinc/78/77/59/345787759.db2.gz GLFBYKFFCBZKDI-UHFFFAOYSA-N 0 0 195.222 0.361 10 0 ACAERN Nc1cccc(C(=O)NCCF)c1 307063284 345787768 /nfs/dbraw/zinc/78/77/68/345787768.db2.gz OWNGNSHCZDOWEI-UHFFFAOYSA-N 0 0 182.198 0.968 10 0 ACAERN O[C@@H](c1ccnnc1)c1ccc[nH]1 307062826 345787857 /nfs/dbraw/zinc/78/78/57/345787857.db2.gz OQERDHKISPNIOR-VIFPVBQESA-N 0 0 175.191 0.886 10 0 ACAERN NNc1ccnc(CN2CCC2)c1 307064032 345788382 /nfs/dbraw/zinc/78/83/82/345788382.db2.gz QWKCHVPCCRZQJI-UHFFFAOYSA-N 0 0 178.239 0.573 10 0 ACAERN Cn1cnc(C(=O)C(F)F)c1 307063884 345788296 /nfs/dbraw/zinc/78/82/96/345788296.db2.gz PCKRUEJGSTZVQZ-UHFFFAOYSA-N 0 0 160.123 0.868 10 0 ACAERN CNC(=O)[C@H]1CCCC12OCCO2 307063587 345788321 /nfs/dbraw/zinc/78/83/21/345788321.db2.gz PSSCRVMTAJUYIE-SSDOTTSWSA-N 0 0 185.223 0.276 10 0 ACAERN CCn1ccnc1[C@@H]1CC(=O)N1 307064223 345788332 /nfs/dbraw/zinc/78/83/32/345788332.db2.gz HTDJTMCDKCXMBK-LURJTMIESA-N 0 0 165.196 0.464 10 0 ACAERN CCNC(=O)N1C[C@H](O)CC[C@H]1C 307064297 345788392 /nfs/dbraw/zinc/78/83/92/345788392.db2.gz PZMUOTXRFBHXMI-HTQZYQBOSA-N 0 0 186.255 0.561 10 0 ACAERN CNC(=O)[C@@H]1CCCC12OCCO2 307063598 345788403 /nfs/dbraw/zinc/78/84/03/345788403.db2.gz PSSCRVMTAJUYIE-ZETCQYMHSA-N 0 0 185.223 0.276 10 0 ACAERN O=C1CC(C(=O)Nc2ncc[nH]2)C1 307064349 345788405 /nfs/dbraw/zinc/78/84/05/345788405.db2.gz QDXQZYIOFUANSZ-UHFFFAOYSA-N 0 0 179.179 0.327 10 0 ACAERN O=C1CC[C@@H](Cn2ccc(=O)cc2)N1 307064342 345788418 /nfs/dbraw/zinc/78/84/18/345788418.db2.gz QCYBJHLMALGPPB-QMMMGPOBSA-N 0 0 192.218 0.127 10 0 ACAERN CNc1nccnc1COC 307063847 345788424 /nfs/dbraw/zinc/78/84/24/345788424.db2.gz OVRLYZLFUNUNKY-UHFFFAOYSA-N 0 0 153.185 0.665 10 0 ACAERN COc1cnc(C(C)C)nc1NN 307064498 345788449 /nfs/dbraw/zinc/78/84/49/345788449.db2.gz RPMBBYYAKZXAEP-UHFFFAOYSA-N 0 0 182.227 0.894 10 0 ACAERN O=C1CC[C@H](Cn2ccc(=O)cc2)N1 307064341 345788480 /nfs/dbraw/zinc/78/84/80/345788480.db2.gz QCYBJHLMALGPPB-MRVPVSSYSA-N 0 0 192.218 0.127 10 0 ACAERN CCn1ccnc1[C@H]1CC(=O)N1 307064224 345788533 /nfs/dbraw/zinc/78/85/33/345788533.db2.gz HTDJTMCDKCXMBK-ZCFIWIBFSA-N 0 0 165.196 0.464 10 0 ACAERN CNC(=O)N1C[C@H](O)CC[C@@H]1C 307064677 345788753 /nfs/dbraw/zinc/78/87/53/345788753.db2.gz QIWTYHKCDARJTR-NKWVEPMBSA-N 0 0 172.228 0.171 10 0 ACAERN CC1(C)OCC[C@@]12COC(=O)N2 307065170 345788771 /nfs/dbraw/zinc/78/87/71/345788771.db2.gz RLJYPPAYZDBJJC-MRVPVSSYSA-N 0 0 171.196 0.664 10 0 ACAERN C[C@@H]1O[C@@H]([C@H]2COCC[NH2+]2)C[C@H]1C 307065355 345788790 /nfs/dbraw/zinc/78/87/90/345788790.db2.gz TXFVDJOKHWSSHO-UTINFBMNSA-N 0 0 185.267 0.788 10 0 ACAERN O=C(c1cncnc1)c1cn[nH]c1 307065467 345788806 /nfs/dbraw/zinc/78/88/06/345788806.db2.gz RDYUFYLDKXDHJA-UHFFFAOYSA-N 0 0 174.163 0.431 10 0 ACAERN CNC(=O)N1C[C@@H](O)CC[C@H]1C 307064678 345788809 /nfs/dbraw/zinc/78/88/09/345788809.db2.gz QIWTYHKCDARJTR-RQJHMYQMSA-N 0 0 172.228 0.171 10 0 ACAERN C[C@@H](NN(C)C)[C@@H]1CCCO1 307065162 345788839 /nfs/dbraw/zinc/78/88/39/345788839.db2.gz RKEWXESMUVEZRO-SFYZADRCSA-N 0 0 158.245 0.620 10 0 ACAERN C[C@H](NN(C)C)[C@@H]1CCCO1 307065163 345788844 /nfs/dbraw/zinc/78/88/44/345788844.db2.gz RKEWXESMUVEZRO-YUMQZZPRSA-N 0 0 158.245 0.620 10 0 ACAERN CN1CN(Cc2cc[nH]c2)CC1=O 307064898 345788904 /nfs/dbraw/zinc/78/89/04/345788904.db2.gz IMGDWDOOKODKNT-UHFFFAOYSA-N 0 0 179.223 0.246 10 0 ACAERN C[C@H](NN(C)C)[C@H]1CCCO1 307065161 345788907 /nfs/dbraw/zinc/78/89/07/345788907.db2.gz RKEWXESMUVEZRO-JGVFFNPUSA-N 0 0 158.245 0.620 10 0 ACAERN Cn1cc([C@H]2CNC(=S)N2)cn1 307064708 345788949 /nfs/dbraw/zinc/78/89/49/345788949.db2.gz QMSLYBVKZUMJHM-ZCFIWIBFSA-N 0 0 182.252 0.350 10 0 ACAERN Nc1nnc(NOC2CCCC2)[nH]1 307065303 345789005 /nfs/dbraw/zinc/78/90/05/345789005.db2.gz SXHRPRHCFDIPQD-UHFFFAOYSA-N 0 0 183.215 0.673 10 0 ACAERN O=c1ccc(-c2ccsn2)n[nH]1 307065189 345789008 /nfs/dbraw/zinc/78/90/08/345789008.db2.gz QTRHBGLJFNUWLR-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN Cn1cc([C@@H]2CNC(=S)N2)cn1 307064707 345789034 /nfs/dbraw/zinc/78/90/34/345789034.db2.gz QMSLYBVKZUMJHM-LURJTMIESA-N 0 0 182.252 0.350 10 0 ACAERN CC1(C)OCC[C@]12COC(=O)N2 307065171 345789045 /nfs/dbraw/zinc/78/90/45/345789045.db2.gz RLJYPPAYZDBJJC-QMMMGPOBSA-N 0 0 171.196 0.664 10 0 ACAERN C[C@@H](NN(C)C)[C@H]1CCCO1 307065160 345789139 /nfs/dbraw/zinc/78/91/39/345789139.db2.gz RKEWXESMUVEZRO-HTQZYQBOSA-N 0 0 158.245 0.620 10 0 ACAERN C[C@H]1[C@H](O)CCC[N@@H+]1/C=C/C(=O)[O-] 307065362 345789147 /nfs/dbraw/zinc/78/91/47/345789147.db2.gz IUBJSRFOADBPQD-VJYOWIMYSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@@H]1O[C@@H]([C@@H]2COCC[NH2+]2)C[C@H]1C 307065356 345789238 /nfs/dbraw/zinc/78/92/38/345789238.db2.gz TXFVDJOKHWSSHO-XFWSIPNHSA-N 0 0 185.267 0.788 10 0 ACAERN C[C@@H]1C[C@H]([C@@H]2COCC[NH2+]2)O[C@@H]1C 307065354 345789262 /nfs/dbraw/zinc/78/92/62/345789262.db2.gz TXFVDJOKHWSSHO-DOLQZWNJSA-N 0 0 185.267 0.788 10 0 ACAERN C[C@H]1[C@@H](O)CCC[N@@H+]1/C=C/C(=O)[O-] 307065343 345789267 /nfs/dbraw/zinc/78/92/67/345789267.db2.gz IUBJSRFOADBPQD-ICLDZVTRSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@@H]1[C@@H](O)CCC[N@@H+]1/C=C/C(=O)[O-] 307065353 345789280 /nfs/dbraw/zinc/78/92/80/345789280.db2.gz IUBJSRFOADBPQD-SLQBNDFVSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@@H]1[C@H](O)CCC[N@@H+]1/C=C/C(=O)[O-] 307065332 345789291 /nfs/dbraw/zinc/78/92/91/345789291.db2.gz IUBJSRFOADBPQD-CTDODENGSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@@H]1C[C@H]([C@H]2COCC[NH2+]2)O[C@@H]1C 307065358 345789298 /nfs/dbraw/zinc/78/92/98/345789298.db2.gz TXFVDJOKHWSSHO-ZYUZMQFOSA-N 0 0 185.267 0.788 10 0 ACAERN Cn1ccnc1N1CCC[C@H]1CCO 307065995 345789469 /nfs/dbraw/zinc/78/94/69/345789469.db2.gz RILOUKXJYRZNOQ-VIFPVBQESA-N 0 0 195.266 0.771 10 0 ACAERN Cc1ccc([C@]2(C)NCC(=O)N2)[nH]1 307065615 345789554 /nfs/dbraw/zinc/78/95/54/345789554.db2.gz JAYLPQVBXLYGSE-SECBINFHSA-N 0 0 179.223 0.215 10 0 ACAERN Cn1ccnc1N1CCC[C@@H]1CCO 307065990 345789817 /nfs/dbraw/zinc/78/98/17/345789817.db2.gz RILOUKXJYRZNOQ-SECBINFHSA-N 0 0 195.266 0.771 10 0 ACAERN Cc1ccc([C@@]2(C)NCC(=O)N2)[nH]1 307065616 345789882 /nfs/dbraw/zinc/78/98/82/345789882.db2.gz JAYLPQVBXLYGSE-VIFPVBQESA-N 0 0 179.223 0.215 10 0 ACAERN CC1(C)C[C@H](n2cnc(N)n2)CO1 307067645 345790367 /nfs/dbraw/zinc/79/03/67/345790367.db2.gz XXKXTXFPJSKXAH-LURJTMIESA-N 0 0 182.227 0.600 10 0 ACAERN CN1CC(=O)Nc2ccncc21 307067936 345790727 /nfs/dbraw/zinc/79/07/27/345790727.db2.gz ZOYWAWHUGDHXAX-UHFFFAOYSA-N 0 0 163.180 0.470 10 0 ACAERN O=C1NCC[C@H]1Cc1cnsn1 307067191 345790807 /nfs/dbraw/zinc/79/08/07/345790807.db2.gz SIZKVVYUEHOZQM-YFKPBYRVSA-N 0 0 183.236 0.217 10 0 ACAERN CC/C=C(/C)C(=O)NC(N)=O 307068114 345790993 /nfs/dbraw/zinc/79/09/93/345790993.db2.gz VPNAAWBMVOOVCD-PLNGDYQASA-N 0 0 156.185 0.538 10 0 ACAERN NC(=O)c1ccncc1NC1CC1 307068909 345791033 /nfs/dbraw/zinc/79/10/33/345791033.db2.gz YDEPCVSCJMONFS-UHFFFAOYSA-N 0 0 177.207 0.755 10 0 ACAERN c1cnc(NCc2csnn2)cn1 307068439 345791117 /nfs/dbraw/zinc/79/11/17/345791117.db2.gz WDCGGXQDCYJABN-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CN1C(=S)N=NC1C[C@@H]1CCOC1 307068432 345791118 /nfs/dbraw/zinc/79/11/18/345791118.db2.gz WCKDDNVCRQSEED-LURJTMIESA-N 0 0 199.279 0.683 10 0 ACAERN CC1(C)OCC[C@@H]1NC(=O)C(F)F 307068533 345791219 /nfs/dbraw/zinc/79/12/19/345791219.db2.gz WNSIEQHSBYRRHM-YFKPBYRVSA-N 0 0 193.193 0.935 10 0 ACAERN NC(=S)c1cccc(N2CCC2)n1 307068298 345791228 /nfs/dbraw/zinc/79/12/28/345791228.db2.gz BVJHRSLTFARULQ-UHFFFAOYSA-N 0 0 193.275 0.926 10 0 ACAERN CC1(C)OCC[C@H]1NC(=O)C(F)F 307068532 345791253 /nfs/dbraw/zinc/79/12/53/345791253.db2.gz WNSIEQHSBYRRHM-RXMQYKEDSA-N 0 0 193.193 0.935 10 0 ACAERN CN1C(=S)N=NC1C[C@H]1CCOC1 307068433 345791296 /nfs/dbraw/zinc/79/12/96/345791296.db2.gz WCKDDNVCRQSEED-ZCFIWIBFSA-N 0 0 199.279 0.683 10 0 ACAERN Cn1cnnc1[C@H](N)c1ccsc1 307069269 345791650 /nfs/dbraw/zinc/79/16/50/345791650.db2.gz CLGXPFQDWHQPTJ-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cnnc1[C@@H](N)c1ccsc1 307069270 345791663 /nfs/dbraw/zinc/79/16/63/345791663.db2.gz CLGXPFQDWHQPTJ-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN COc1cc(CC(N)=S)sn1 307069125 345791755 /nfs/dbraw/zinc/79/17/55/345791755.db2.gz ZIEVKCLLQNANQL-UHFFFAOYSA-N 0 0 188.277 0.980 10 0 ACAERN Nc1cnc(CCn2ccnc2)nc1 307069250 345791776 /nfs/dbraw/zinc/79/17/76/345791776.db2.gz SXEMUBUQXCCDQP-UHFFFAOYSA-N 0 0 189.222 0.498 10 0 ACAERN Cn1cnnc1-c1cnc(C=O)s1 307070619 345792105 /nfs/dbraw/zinc/79/21/05/345792105.db2.gz FJMXGLJOMOXBRW-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN C[C@H]1C[C@@H](CO)CN(C(N)=O)C1 307071740 345792864 /nfs/dbraw/zinc/79/28/64/345792864.db2.gz XMANJKVFJWWOTB-NKWVEPMBSA-N 0 0 172.228 0.015 10 0 ACAERN C[C@@H]1C[C@@H](CO)CN(C(N)=O)C1 307071741 345792727 /nfs/dbraw/zinc/79/27/27/345792727.db2.gz XMANJKVFJWWOTB-RNFRBKRXSA-N 0 0 172.228 0.015 10 0 ACAERN C[C@H](Nc1nccc(N)n1)[C@@H](C)O 307070927 345792775 /nfs/dbraw/zinc/79/27/75/345792775.db2.gz FSUAQLSPKPGMKX-NTSWFWBYSA-N 0 0 182.227 0.240 10 0 ACAERN Cc1nc([C@@H](N)c2cn[nH]n2)cs1 307071621 345792806 /nfs/dbraw/zinc/79/28/06/345792806.db2.gz GWAWWEXOCCOQPF-ZETCQYMHSA-N 0 0 195.251 0.618 10 0 ACAERN C[C@@H]1C[C@H](CO)CN(C(N)=O)C1 307071742 345792853 /nfs/dbraw/zinc/79/28/53/345792853.db2.gz XMANJKVFJWWOTB-RQJHMYQMSA-N 0 0 172.228 0.015 10 0 ACAERN C[C@H]1C[C@H](CO)CN(C(N)=O)C1 307071739 345792897 /nfs/dbraw/zinc/79/28/97/345792897.db2.gz XMANJKVFJWWOTB-BQBZGAKWSA-N 0 0 172.228 0.015 10 0 ACAERN C[C@H](O)[C@H](C)Nc1nccc(N)n1 307070930 345792955 /nfs/dbraw/zinc/79/29/55/345792955.db2.gz FSUAQLSPKPGMKX-WDSKDSINSA-N 0 0 182.227 0.240 10 0 ACAERN c1n[nH]cc1CN1CCCCN1 307071074 345792980 /nfs/dbraw/zinc/79/29/80/345792980.db2.gz WNEHRPPJQMWFRQ-UHFFFAOYSA-N 0 0 166.228 0.510 10 0 ACAERN CC(F)(F)Cc1nc(N)nc(N)n1 307071090 345792994 /nfs/dbraw/zinc/79/29/94/345792994.db2.gz WONHYYOFVPKHPU-UHFFFAOYSA-N 0 0 189.169 0.234 10 0 ACAERN CC(C)ONC(=O)c1ccncn1 307072237 345793351 /nfs/dbraw/zinc/79/33/51/345793351.db2.gz HTUUNNUBQYNFBC-UHFFFAOYSA-N 0 0 181.195 0.546 10 0 ACAERN CN(C)C(C)(C)c1nsc(N)n1 307071899 345793520 /nfs/dbraw/zinc/79/35/20/345793520.db2.gz HGYWFVCTZAQFEM-UHFFFAOYSA-N 0 0 186.284 0.917 10 0 ACAERN CCC(=O)Nc1nonc1C(C)=O 307071828 345793585 /nfs/dbraw/zinc/79/35/85/345793585.db2.gz XTDGYECDMUFQOI-UHFFFAOYSA-N 0 0 183.167 0.621 10 0 ACAERN CC[S@@](=O)Nc1ccc(N)cn1 307073620 345793786 /nfs/dbraw/zinc/79/37/86/345793786.db2.gz ACMVTZMLOOOFGZ-GFCCVEGCSA-N 0 0 185.252 0.759 10 0 ACAERN C[C@H](NC(N)=O)c1cncc(F)c1 307073326 345793895 /nfs/dbraw/zinc/79/38/95/345793895.db2.gz ZXWKPCJHYVDAIJ-YFKPBYRVSA-N 0 0 183.186 0.950 10 0 ACAERN CC1(C)CC[N@@H+]1CC(=O)[O-] 307073258 345793993 /nfs/dbraw/zinc/79/39/93/345793993.db2.gz ZPXDGCWTQRRSEX-UHFFFAOYSA-N 0 0 143.186 0.555 10 0 ACAERN CC[S@](=O)Nc1ccc(N)cn1 307073626 345794088 /nfs/dbraw/zinc/79/40/88/345794088.db2.gz ACMVTZMLOOOFGZ-LBPRGKRZSA-N 0 0 185.252 0.759 10 0 ACAERN Cc1nnc(N[C@@H]2CCC[C@@H]2O)o1 307073908 345794354 /nfs/dbraw/zinc/79/43/54/345794354.db2.gz DFRRUDXSRDWYHY-RQJHMYQMSA-N 0 0 183.211 0.703 10 0 ACAERN Cc1nnc(N[C@H]2CCC[C@@H]2O)o1 307073895 345794357 /nfs/dbraw/zinc/79/43/57/345794357.db2.gz DFRRUDXSRDWYHY-BQBZGAKWSA-N 0 0 183.211 0.703 10 0 ACAERN C[C@@H]1CCN(CCO)C(=O)C1 307074022 345794398 /nfs/dbraw/zinc/79/43/98/345794398.db2.gz MVWALVWAORROEV-SSDOTTSWSA-N 0 0 157.213 0.237 10 0 ACAERN Cc1nnc(N[C@H]2CCC[C@H]2O)o1 307073899 345794409 /nfs/dbraw/zinc/79/44/09/345794409.db2.gz DFRRUDXSRDWYHY-NKWVEPMBSA-N 0 0 183.211 0.703 10 0 ACAERN Cn1ncc(C(=O)[C@H]2CCCO2)n1 307073829 345794412 /nfs/dbraw/zinc/79/44/12/345794412.db2.gz AEEYAQKUPSQRTI-SSDOTTSWSA-N 0 0 181.195 0.177 10 0 ACAERN Cn1ncc(C(=O)[C@@H]2CCCO2)n1 307073833 345794470 /nfs/dbraw/zinc/79/44/70/345794470.db2.gz AEEYAQKUPSQRTI-ZETCQYMHSA-N 0 0 181.195 0.177 10 0 ACAERN Cc1c(N)nsc1N1CC(C)(O)C1 307074020 345794512 /nfs/dbraw/zinc/79/45/12/345794512.db2.gz MVTBHBJMGZLOPA-UHFFFAOYSA-N 0 0 199.279 0.605 10 0 ACAERN Cc1nnc(N[C@@H]2CCC[C@H]2O)o1 307073906 345794555 /nfs/dbraw/zinc/79/45/55/345794555.db2.gz DFRRUDXSRDWYHY-RNFRBKRXSA-N 0 0 183.211 0.703 10 0 ACAERN C[C@H]1CCN(CCO)C(=O)C1 307074023 345794604 /nfs/dbraw/zinc/79/46/04/345794604.db2.gz MVWALVWAORROEV-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@]12CC[C@H]1C[C@H]12 307075288 345794950 /nfs/dbraw/zinc/79/49/50/345794950.db2.gz FDLRTCKSUAILOG-ODHVRURNSA-N 0 0 181.235 0.707 10 0 ACAERN CC1(C)CC(NC(=O)c2cn[nH]n2)C1 307074840 345795142 /nfs/dbraw/zinc/79/51/42/345795142.db2.gz KDPNMIKDZULVQW-UHFFFAOYSA-N 0 0 194.238 0.723 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@]12CC[C@@H]1C[C@@H]12 307075296 345795232 /nfs/dbraw/zinc/79/52/32/345795232.db2.gz FDLRTCKSUAILOG-VEVYYDQMSA-N 0 0 181.235 0.707 10 0 ACAERN CC[C@H](O)[C@H](C)NC(=O)NC 307075478 345795696 /nfs/dbraw/zinc/79/56/96/345795696.db2.gz NXWMESIUNWRYMW-WDSKDSINSA-N 0 0 160.217 0.075 10 0 ACAERN O=C1C2CCC(CC2)N1C[C@@H]1CO1 307075539 345795708 /nfs/dbraw/zinc/79/57/08/345795708.db2.gz KPFZBTMFNGVCFJ-AMDVSUOASA-N 0 0 181.235 0.786 10 0 ACAERN NNC(=S)NCC1CC(F)(F)C1 307075500 345795709 /nfs/dbraw/zinc/79/57/09/345795709.db2.gz NYXOWFRTYIUFHK-UHFFFAOYSA-N 0 0 195.238 0.370 10 0 ACAERN C[C@H]1C[N@H+](C)CC/C1=C\C(=O)[O-] 307076367 345795711 /nfs/dbraw/zinc/79/57/11/345795711.db2.gz LLASWFHWEACAQH-QAZRXNLGSA-N 0 0 169.224 0.969 10 0 ACAERN C[N@H+]1C[C@@H]2[C@H](C1)[C@@H]2NC(=O)C1CC1 307075747 345795715 /nfs/dbraw/zinc/79/57/15/345795715.db2.gz FILFFXDKLSLLPF-AYMMMOKOSA-N 0 0 180.251 0.073 10 0 ACAERN Nc1ncn([C@H]2CCCOCC2)n1 307075542 345795744 /nfs/dbraw/zinc/79/57/44/345795744.db2.gz CGXVLZOAKXHBKV-ZETCQYMHSA-N 0 0 182.227 0.602 10 0 ACAERN C[C@@H]1C[N@H+](C)CC/C1=C\C(=O)[O-] 307076366 345795759 /nfs/dbraw/zinc/79/57/59/345795759.db2.gz LLASWFHWEACAQH-KBUNYLKBSA-N 0 0 169.224 0.969 10 0 ACAERN Cn1nnc(C(=O)c2ccco2)n1 307075456 345795778 /nfs/dbraw/zinc/79/57/78/345795778.db2.gz NXNYOJUXOLRZGP-UHFFFAOYSA-N 0 0 178.151 0.034 10 0 ACAERN CC[C@@H](O)[C@H](C)NC(=O)NC 307075472 345795781 /nfs/dbraw/zinc/79/57/81/345795781.db2.gz NXWMESIUNWRYMW-NTSWFWBYSA-N 0 0 160.217 0.075 10 0 ACAERN C[S@@](=O)Nc1ccncc1N 307075508 345795794 /nfs/dbraw/zinc/79/57/94/345795794.db2.gz NZRGBNZYGSYBGL-LLVKDONJSA-N 0 0 171.225 0.369 10 0 ACAERN CC[C@H](O)[C@@H](C)NC(=O)NC 307075476 345795852 /nfs/dbraw/zinc/79/58/52/345795852.db2.gz NXWMESIUNWRYMW-RITPCOANSA-N 0 0 160.217 0.075 10 0 ACAERN Cn1cnnc1C(=O)[C@H]1CCCS1 307075469 345795861 /nfs/dbraw/zinc/79/58/61/345795861.db2.gz NXRGIEPKYGDXKQ-ZCFIWIBFSA-N 0 0 197.263 0.893 10 0 ACAERN Cn1cnnc1C(=O)[C@@H]1CCCS1 307075467 345795873 /nfs/dbraw/zinc/79/58/73/345795873.db2.gz NXRGIEPKYGDXKQ-LURJTMIESA-N 0 0 197.263 0.893 10 0 ACAERN CCc1cc(NC(N)=O)n(C)n1 307076476 345795877 /nfs/dbraw/zinc/79/58/77/345795877.db2.gz FTGZEOVWPZXIPV-UHFFFAOYSA-N 0 0 168.200 0.473 10 0 ACAERN C[S@](=O)Nc1ccncc1N 307075510 345795893 /nfs/dbraw/zinc/79/58/93/345795893.db2.gz NZRGBNZYGSYBGL-NSHDSACASA-N 0 0 171.225 0.369 10 0 ACAERN COC1(C)CCN(N)CC1 307075609 345795944 /nfs/dbraw/zinc/79/59/44/345795944.db2.gz FFJIFLYKVREDBX-UHFFFAOYSA-N 0 0 144.218 0.361 10 0 ACAERN CC[C@@H](O)[C@@H](C)NC(=O)NC 307075474 345795968 /nfs/dbraw/zinc/79/59/68/345795968.db2.gz NXWMESIUNWRYMW-PHDIDXHHSA-N 0 0 160.217 0.075 10 0 ACAERN Nc1ncn([C@@H]2CCCOCC2)n1 307075541 345795986 /nfs/dbraw/zinc/79/59/86/345795986.db2.gz CGXVLZOAKXHBKV-SSDOTTSWSA-N 0 0 182.227 0.602 10 0 ACAERN C[N@H+]1C[C@H]2[C@H](NC(=O)C3CC3)[C@H]2C1 307075749 345796006 /nfs/dbraw/zinc/79/60/06/345796006.db2.gz FILFFXDKLSLLPF-BRPSZJMVSA-N 0 0 180.251 0.073 10 0 ACAERN Cn1ncc(CC2(CO)CCCC2)n1 307076258 345796016 /nfs/dbraw/zinc/79/60/16/345796016.db2.gz KYKZINURSHBFMB-UHFFFAOYSA-N 0 0 195.266 0.910 10 0 ACAERN CC(C)[C@@]1(C)N[C@H](C)C(=O)NC1=O 307077162 345796319 /nfs/dbraw/zinc/79/63/19/345796319.db2.gz GEBQQKZLOLNRGQ-HZGVNTEJSA-N 0 0 184.239 0.036 10 0 ACAERN O=c1cc2c(n[nH]1)[C@H]1C[C@H]1CC2 307076511 345796335 /nfs/dbraw/zinc/79/63/35/345796335.db2.gz CYGDLQBJVVOMGE-VDTYLAMSSA-N 0 0 162.192 0.820 10 0 ACAERN CC(C)[C@]1(C)N[C@@H](C)C(=O)NC1=O 307077165 345796389 /nfs/dbraw/zinc/79/63/89/345796389.db2.gz GEBQQKZLOLNRGQ-RCOVLWMOSA-N 0 0 184.239 0.036 10 0 ACAERN Nc1nnnn1CC1CC(F)(F)C1 307077061 345796459 /nfs/dbraw/zinc/79/64/59/345796459.db2.gz PEDQFDXDZMOQFX-UHFFFAOYSA-N 0 0 189.169 0.301 10 0 ACAERN CC(C)[C@@]1(C)N[C@@H](C)C(=O)NC1=O 307077163 345796553 /nfs/dbraw/zinc/79/65/53/345796553.db2.gz GEBQQKZLOLNRGQ-IMTBSYHQSA-N 0 0 184.239 0.036 10 0 ACAERN CC(C)[C@]1(C)N[C@H](C)C(=O)NC1=O 307077164 345796635 /nfs/dbraw/zinc/79/66/35/345796635.db2.gz GEBQQKZLOLNRGQ-MUWHJKNJSA-N 0 0 184.239 0.036 10 0 ACAERN O=c1cc2c(n[nH]1)[C@@H]1C[C@@H]1CC2 307076504 345796705 /nfs/dbraw/zinc/79/67/05/345796705.db2.gz CYGDLQBJVVOMGE-CAHLUQPWSA-N 0 0 162.192 0.820 10 0 ACAERN C[C@@H]1COCC[C@]12CNC(=O)[C@H]2C 307077462 345796991 /nfs/dbraw/zinc/79/69/91/345796991.db2.gz DKCADAFLBMQSNJ-MRTMQBJTSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@@H]1COCC[C@@]12CNC(=O)[C@@H]2C 307077461 345796999 /nfs/dbraw/zinc/79/69/99/345796999.db2.gz DKCADAFLBMQSNJ-KHQFGBGNSA-N 0 0 183.251 0.795 10 0 ACAERN Cc1cc(-c2nnc(N)n2N)cs1 307077449 345797011 /nfs/dbraw/zinc/79/70/11/345797011.db2.gz PNGUSYPZTOLIKI-UHFFFAOYSA-N 0 0 195.251 0.611 10 0 ACAERN Cc1ncncc1-c1noc(N)n1 307077913 345797042 /nfs/dbraw/zinc/79/70/42/345797042.db2.gz DSNRDOMEEDDESD-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN C[C@@H]1COCC[C@@]12CNC(=O)[C@H]2C 307077463 345797120 /nfs/dbraw/zinc/79/71/20/345797120.db2.gz DKCADAFLBMQSNJ-NQMVMOMDSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@@H]1COCC[C@]12CNC(=O)[C@@H]2C 307077464 345797162 /nfs/dbraw/zinc/79/71/62/345797162.db2.gz DKCADAFLBMQSNJ-WEDXCCLWSA-N 0 0 183.251 0.795 10 0 ACAERN Nc1nc(N)c2cnccc2n1 307077889 345797213 /nfs/dbraw/zinc/79/72/13/345797213.db2.gz DQZMAOHAMAGCPO-UHFFFAOYSA-N 0 0 161.168 0.189 10 0 ACAERN Cc1ncc(Cn2cc[nH]c2=O)o1 307078011 345797221 /nfs/dbraw/zinc/79/72/21/345797221.db2.gz DXIKZRDAWVROII-UHFFFAOYSA-N 0 0 179.179 0.521 10 0 ACAERN CNc1cc(NCCF)nc(N)n1 307077857 345797236 /nfs/dbraw/zinc/79/72/36/345797236.db2.gz MKEMKWNJQWSTOP-UHFFFAOYSA-N 0 0 185.206 0.482 10 0 ACAERN CO[C@@H](C)CNc1cnns1 307079015 345797567 /nfs/dbraw/zinc/79/75/67/345797567.db2.gz NGYQINBBHCDIPO-YFKPBYRVSA-N 0 0 173.241 0.985 10 0 ACAERN Cc1nccn(CC(=O)C2CC2)c1=O 307079612 345797618 /nfs/dbraw/zinc/79/76/18/345797618.db2.gz RFQFHWLTXVCASL-UHFFFAOYSA-N 0 0 192.218 0.531 10 0 ACAERN C[C@@H]1OCC[C@H]1NC(=O)C(C)(F)F 307079056 345797687 /nfs/dbraw/zinc/79/76/87/345797687.db2.gz HMIUDTFSEUMGPJ-NTSWFWBYSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@H]1OCC[C@@H]1NC(=O)C(C)(F)F 307079058 345797705 /nfs/dbraw/zinc/79/77/05/345797705.db2.gz HMIUDTFSEUMGPJ-RITPCOANSA-N 0 0 193.193 0.935 10 0 ACAERN CCN1CC(n2cc[nH]c2=O)C1 307078947 345797807 /nfs/dbraw/zinc/79/78/07/345797807.db2.gz NELDLEBMRVJEBY-UHFFFAOYSA-N 0 0 167.212 0.053 10 0 ACAERN CO[C@H](C)CNc1cnns1 307079012 345797816 /nfs/dbraw/zinc/79/78/16/345797816.db2.gz NGYQINBBHCDIPO-RXMQYKEDSA-N 0 0 173.241 0.985 10 0 ACAERN C[C@@H]1OCC[C@@H]1NC(=O)C(C)(F)F 307079060 345797856 /nfs/dbraw/zinc/79/78/56/345797856.db2.gz HMIUDTFSEUMGPJ-WDSKDSINSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@@H](c1csnn1)N1CCC(=O)C1 307079906 345798023 /nfs/dbraw/zinc/79/80/23/345798023.db2.gz GALYMVYGILVIFW-LURJTMIESA-N 0 0 197.263 0.874 10 0 ACAERN CONCC(C)(C)OC 307079774 345798048 /nfs/dbraw/zinc/79/80/48/345798048.db2.gz NYFSSWNJOHPOMP-UHFFFAOYSA-N 0 0 133.191 0.562 10 0 ACAERN CC1([C@H](O)C(N)=O)CCCC1 307080310 345798119 /nfs/dbraw/zinc/79/81/19/345798119.db2.gz OHIFJGXXQNDEJZ-ZCFIWIBFSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@H]1CCN(C(N)=S)[C@@H]1C 307079703 345798168 /nfs/dbraw/zinc/79/81/68/345798168.db2.gz NRNDZRSKFUBRPS-NTSWFWBYSA-N 0 0 158.270 0.960 10 0 ACAERN CC1([C@@H](O)C(N)=O)CCCC1 307080308 345798273 /nfs/dbraw/zinc/79/82/73/345798273.db2.gz OHIFJGXXQNDEJZ-LURJTMIESA-N 0 0 157.213 0.413 10 0 ACAERN C[C@H]1[C@H](C)CCN1C(N)=S 307079706 345798277 /nfs/dbraw/zinc/79/82/77/345798277.db2.gz NRNDZRSKFUBRPS-RITPCOANSA-N 0 0 158.270 0.960 10 0 ACAERN CSCC(=O)Nc1cccnn1 307080033 345798297 /nfs/dbraw/zinc/79/82/97/345798297.db2.gz RQYWECUZUYMWFF-UHFFFAOYSA-N 0 0 183.236 0.778 10 0 ACAERN C[C@@H]1CCN(C(N)=S)[C@@H]1C 307079704 345798332 /nfs/dbraw/zinc/79/83/32/345798332.db2.gz NRNDZRSKFUBRPS-PHDIDXHHSA-N 0 0 158.270 0.960 10 0 ACAERN Cc1noc(NCCN2CC=CC2)n1 307080210 345798371 /nfs/dbraw/zinc/79/83/71/345798371.db2.gz ODIMBWQOIOTXKI-UHFFFAOYSA-N 0 0 194.238 0.662 10 0 ACAERN C[C@H](c1csnn1)N1CCC(=O)C1 307079907 345798386 /nfs/dbraw/zinc/79/83/86/345798386.db2.gz GALYMVYGILVIFW-ZCFIWIBFSA-N 0 0 197.263 0.874 10 0 ACAERN C[C@H]1CCN(C(N)=S)[C@H]1C 307079707 345798404 /nfs/dbraw/zinc/79/84/04/345798404.db2.gz NRNDZRSKFUBRPS-WDSKDSINSA-N 0 0 158.270 0.960 10 0 ACAERN Cn1cnnc1[C@H](O)C(F)(F)F 307081464 345799265 /nfs/dbraw/zinc/79/92/65/345799265.db2.gz TXSDHGHWNXIWFG-VKHMYHEASA-N 0 0 181.117 0.411 10 0 ACAERN c1cn2c(n1)[C@H](NC1COC1)CC2 307081483 345799312 /nfs/dbraw/zinc/79/93/12/345799312.db2.gz TZHAZKQRFNIGDD-MRVPVSSYSA-N 0 0 179.223 0.316 10 0 ACAERN c1cn2c(n1)[C@@H](NC1COC1)CC2 307081485 345799413 /nfs/dbraw/zinc/79/94/13/345799413.db2.gz TZHAZKQRFNIGDD-QMMMGPOBSA-N 0 0 179.223 0.316 10 0 ACAERN O=C(NC1CC1)N1CCOC1 307082339 345799612 /nfs/dbraw/zinc/79/96/12/345799612.db2.gz ANORAJQXSHOROX-UHFFFAOYSA-N 0 0 156.185 0.148 10 0 ACAERN O=C(c1cscn1)[C@@H]1COCCO1 307083016 345799927 /nfs/dbraw/zinc/79/99/27/345799927.db2.gz VBXGTIXTHNLZHQ-ZETCQYMHSA-N 0 0 199.231 0.741 10 0 ACAERN c1c[nH]c(SC2COC2)n1 307082653 345799941 /nfs/dbraw/zinc/79/99/41/345799941.db2.gz JUKASRQROYDQQM-UHFFFAOYSA-N 0 0 156.210 0.901 10 0 ACAERN CN1CC(Nc2ccnc(Cl)n2)C1 307082980 345799980 /nfs/dbraw/zinc/79/99/80/345799980.db2.gz VAGLMIKACFFOIT-UHFFFAOYSA-N 0 0 198.657 0.856 10 0 ACAERN CNC(=O)Nc1cocn1 307083335 345799987 /nfs/dbraw/zinc/79/99/87/345799987.db2.gz KPNLDABWGPHEMX-UHFFFAOYSA-N 0 0 141.130 0.426 10 0 ACAERN O=C(c1cscn1)[C@H]1COCCO1 307083015 345799990 /nfs/dbraw/zinc/79/99/90/345799990.db2.gz VBXGTIXTHNLZHQ-SSDOTTSWSA-N 0 0 199.231 0.741 10 0 ACAERN O=C1CSC(Cn2cncn2)=N1 307083068 345800093 /nfs/dbraw/zinc/80/00/93/345800093.db2.gz QMCGLIHPHVBBAF-UHFFFAOYSA-N 0 0 182.208 0.489 10 0 ACAERN O=C1C[C@H](CNc2nncs2)CN1 307084065 345800546 /nfs/dbraw/zinc/80/05/46/345800546.db2.gz IONCFAVFFPYWHV-YFKPBYRVSA-N 0 0 198.251 0.086 10 0 ACAERN Cc1cc(C(=O)N2CCSC2)[nH]n1 307083951 345800569 /nfs/dbraw/zinc/80/05/69/345800569.db2.gz VNUVLOLIGZTIAZ-UHFFFAOYSA-N 0 0 197.263 0.865 10 0 ACAERN C/C=C/C(=O)N[C@@H]1C[C@H]1CO 307083722 345800574 /nfs/dbraw/zinc/80/05/74/345800574.db2.gz KUIZDJHUZIGYKW-AJFYLEMGSA-N 0 0 155.197 0.060 10 0 ACAERN O=C1C[C@@H](CNc2nncs2)CN1 307084063 345800613 /nfs/dbraw/zinc/80/06/13/345800613.db2.gz IONCFAVFFPYWHV-RXMQYKEDSA-N 0 0 198.251 0.086 10 0 ACAERN Cc1nc([C@@H](N)c2nc[nH]n2)cs1 307084638 345800626 /nfs/dbraw/zinc/80/06/26/345800626.db2.gz WTBYUULBABDVSR-ZCFIWIBFSA-N 0 0 195.251 0.618 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@H]1CCCOC1 307084525 345800717 /nfs/dbraw/zinc/80/07/17/345800717.db2.gz IWHPHTNRMNPTOP-HRDYMLBCSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1nc([C@H](N)c2nc[nH]n2)cs1 307084637 345800779 /nfs/dbraw/zinc/80/07/79/345800779.db2.gz WTBYUULBABDVSR-LURJTMIESA-N 0 0 195.251 0.618 10 0 ACAERN CSCC(=O)Nc1c[nH]cn1 307083955 345800789 /nfs/dbraw/zinc/80/07/89/345800789.db2.gz VNWWASIPBANAQP-UHFFFAOYSA-N 0 0 171.225 0.711 10 0 ACAERN O[C@@H]1CON(CC2CC(F)(F)C2)C1 307085258 345801159 /nfs/dbraw/zinc/80/11/59/345801159.db2.gz XHSRAXAFKMCOTM-ZETCQYMHSA-N 0 0 193.193 0.640 10 0 ACAERN CC(C)(F)c1nc(N)n[nH]1 307085328 345801162 /nfs/dbraw/zinc/80/11/62/345801162.db2.gz XJYHFVWERCEZPL-UHFFFAOYSA-N 0 0 144.153 0.592 10 0 ACAERN NC(=S)c1cncnc1NC1CC1 307085667 345801233 /nfs/dbraw/zinc/80/12/33/345801233.db2.gz MOTJDFHFEWOIRC-UHFFFAOYSA-N 0 0 194.263 0.685 10 0 ACAERN C[S@](=O)N1CCc2cc(N)ccc21 307085472 345801238 /nfs/dbraw/zinc/80/12/38/345801238.db2.gz XLXMVYNDHNLSBQ-ZDUSSCGKSA-N 0 0 196.275 0.925 10 0 ACAERN O=C(NC1CC=CC1)C1COC1 307085376 345801335 /nfs/dbraw/zinc/80/13/35/345801335.db2.gz MIHXXWUQMUURHB-UHFFFAOYSA-N 0 0 167.208 0.468 10 0 ACAERN NC(=O)NC(=O)CCC1CC1 307085720 345801594 /nfs/dbraw/zinc/80/15/94/345801594.db2.gz 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FCGADILRWDECJC-PSASIEDQSA-N 0 0 185.267 0.932 10 0 ACAERN C[C@H]1C[NH2+]C[C@]2(COC(C)(C)C2)O1 307116008 345818401 /nfs/dbraw/zinc/81/84/01/345818401.db2.gz FCGADILRWDECJC-WCBMZHEXSA-N 0 0 185.267 0.932 10 0 ACAERN C[C@H]1C[NH2+][C@H]([C@H]2C[C@H]2C)C[S@]1=O 307116045 345818413 /nfs/dbraw/zinc/81/84/13/345818413.db2.gz XHRDPUCKNZPGSZ-NVHVNNGRSA-N 0 0 187.308 0.751 10 0 ACAERN NC(=S)C[C@@H]1CCN(C=O)C1 307115545 345818489 /nfs/dbraw/zinc/81/84/89/345818489.db2.gz DBXUSZHWINQCLE-LURJTMIESA-N 0 0 172.253 0.141 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[S@](=O)[C@H](C)C[NH2+]1 307116047 345818537 /nfs/dbraw/zinc/81/85/37/345818537.db2.gz XHRDPUCKNZPGSZ-ZSLOZHOXSA-N 0 0 187.308 0.751 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[S@@](=O)[C@H](C)C[NH2+]1 307116044 345818571 /nfs/dbraw/zinc/81/85/71/345818571.db2.gz XHRDPUCKNZPGSZ-DXJNRASMSA-N 0 0 187.308 0.751 10 0 ACAERN C[C@H]1C[NH2+][C@H]([C@H]2C[C@H]2C)C[S@@]1=O 307116046 345818593 /nfs/dbraw/zinc/81/85/93/345818593.db2.gz XHRDPUCKNZPGSZ-FJVRFIPSSA-N 0 0 187.308 0.751 10 0 ACAERN NC1=[NH+][C@@H](c2ccco2)COC1 307115611 345818626 /nfs/dbraw/zinc/81/86/26/345818626.db2.gz DKVUQJHFXHJWKP-ZCFIWIBFSA-N 0 0 166.180 0.708 10 0 ACAERN CNC(=O)Oc1cc(OC)ccc1N 307116187 345818631 /nfs/dbraw/zinc/81/86/31/345818631.db2.gz OKVNLKCRQMWRLC-UHFFFAOYSA-N 0 0 196.206 0.996 10 0 ACAERN C[C@H]1C[NH2+]C[C@@]2(COC(C)(C)C2)O1 307116010 345818639 /nfs/dbraw/zinc/81/86/39/345818639.db2.gz FCGADILRWDECJC-WPRPVWTQSA-N 0 0 185.267 0.932 10 0 ACAERN C[C@@H]1C[NH2+]C[C@@]2(COC(C)(C)C2)O1 307116007 345818657 /nfs/dbraw/zinc/81/86/57/345818657.db2.gz FCGADILRWDECJC-SCZZXKLOSA-N 0 0 185.267 0.932 10 0 ACAERN C[C@@H]1CS[C@H](c2cn(C)nn2)N1 307117075 345819003 /nfs/dbraw/zinc/81/90/03/345819003.db2.gz AQUNBFAQRQAABS-IYSWYEEDSA-N 0 0 184.268 0.539 10 0 ACAERN C[C@H]1CS[C@@H](c2cn(C)nn2)N1 307117073 345819109 /nfs/dbraw/zinc/81/91/09/345819109.db2.gz AQUNBFAQRQAABS-FSPLSTOPSA-N 0 0 184.268 0.539 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ccsn1 307117287 345819131 /nfs/dbraw/zinc/81/91/31/345819131.db2.gz PHCDYMUKGLHGDJ-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN CN1C(=O)N=C(N)[C@]1(C)C1CCC1 307117402 345819152 /nfs/dbraw/zinc/81/91/52/345819152.db2.gz PKMNRSWSNDROIC-VIFPVBQESA-N 0 0 181.239 0.968 10 0 ACAERN CN1C(=O)N=C(N)[C@@]1(C)C1CCC1 307117401 345819217 /nfs/dbraw/zinc/81/92/17/345819217.db2.gz PKMNRSWSNDROIC-SECBINFHSA-N 0 0 181.239 0.968 10 0 ACAERN C[C@H]1CS[C@H](c2cn(C)nn2)N1 307117071 345819187 /nfs/dbraw/zinc/81/91/87/345819187.db2.gz AQUNBFAQRQAABS-CAHLUQPWSA-N 0 0 184.268 0.539 10 0 ACAERN C[C@@H]1CS[C@@H](c2cn(C)nn2)N1 307117077 345819208 /nfs/dbraw/zinc/81/92/08/345819208.db2.gz AQUNBFAQRQAABS-VDTYLAMSSA-N 0 0 184.268 0.539 10 0 ACAERN Cn1ccnc1[C@H](N)c1ccsn1 307117286 345819246 /nfs/dbraw/zinc/81/92/46/345819246.db2.gz PHCDYMUKGLHGDJ-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1c[nH]c(=S)[nH]1 307118609 345819591 /nfs/dbraw/zinc/81/95/91/345819591.db2.gz QVFHGKFUIVRJKT-UHNVWZDZSA-N 0 0 197.263 0.837 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1c[nH]c(=S)[nH]1 307118615 345819620 /nfs/dbraw/zinc/81/96/20/345819620.db2.gz QVFHGKFUIVRJKT-WHFBIAKZSA-N 0 0 197.263 0.837 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1c[nH]c(=S)[nH]1 307118559 345819642 /nfs/dbraw/zinc/81/96/42/345819642.db2.gz QVFHGKFUIVRJKT-CRCLSJGQSA-N 0 0 197.263 0.837 10 0 ACAERN Cc1cc(N)c(CC(=O)[O-])c[nH+]1 307118048 345819648 /nfs/dbraw/zinc/81/96/48/345819648.db2.gz QEOLDYOWZHUDAE-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN CCOC(=O)c1nccc(F)n1 307118109 345819803 /nfs/dbraw/zinc/81/98/03/345819803.db2.gz VYUVZLXPKRCKPQ-UHFFFAOYSA-N 0 0 170.143 0.792 10 0 ACAERN CN1C(=O)CN[C@]1(C)c1cccs1 307119185 345820093 /nfs/dbraw/zinc/82/00/93/345820093.db2.gz RNHHNSKJDIJQAN-VIFPVBQESA-N 0 0 196.275 0.982 10 0 ACAERN C[C@@H]1C[C@@H](C)N1Cc1nc(=O)[nH][nH]1 307118954 345820176 /nfs/dbraw/zinc/82/01/76/345820176.db2.gz RGIXFYQPYNZZES-PHDIDXHHSA-N 0 0 182.227 0.081 10 0 ACAERN COc1ncnc(N2CCC2)c1N 307119127 345820210 /nfs/dbraw/zinc/82/02/10/345820210.db2.gz YVGHEMIHPQHNJE-UHFFFAOYSA-N 0 0 180.211 0.278 10 0 ACAERN CN1C(=O)CN[C@@]1(C)c1cccs1 307119184 345820256 /nfs/dbraw/zinc/82/02/56/345820256.db2.gz RNHHNSKJDIJQAN-SECBINFHSA-N 0 0 196.275 0.982 10 0 ACAERN C[C@H]1C[C@H](C)N1Cc1nc(=O)[nH][nH]1 307118955 345820258 /nfs/dbraw/zinc/82/02/58/345820258.db2.gz RGIXFYQPYNZZES-WDSKDSINSA-N 0 0 182.227 0.081 10 0 ACAERN Cn1ncc(C2N=NC(=S)O2)n1 307120027 345820274 /nfs/dbraw/zinc/82/02/74/345820274.db2.gz SQOKCNUTZLSPOT-UHFFFAOYSA-N 0 0 183.196 0.154 10 0 ACAERN C[C@H]1C[C@@H](C)N1Cc1nc(=O)[nH][nH]1 307118953 345820312 /nfs/dbraw/zinc/82/03/12/345820312.db2.gz RGIXFYQPYNZZES-OLQVQODUSA-N 0 0 182.227 0.081 10 0 ACAERN Cc1nc(C[C@@H]2CCOC2)n[nH]1 307120548 345820718 /nfs/dbraw/zinc/82/07/18/345820718.db2.gz HUNNJAFHTCEZAC-ZETCQYMHSA-N 0 0 167.212 0.692 10 0 ACAERN Cn1ncnc1-c1ncccc1N 307120803 345820824 /nfs/dbraw/zinc/82/08/24/345820824.db2.gz IGOMZEOSPBODLE-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1nc(C[C@H]2CCOC2)n[nH]1 307120547 345820873 /nfs/dbraw/zinc/82/08/73/345820873.db2.gz HUNNJAFHTCEZAC-SSDOTTSWSA-N 0 0 167.212 0.692 10 0 ACAERN Cc1nccnc1C(N)=S 307120641 345820879 /nfs/dbraw/zinc/82/08/79/345820879.db2.gz JADSIESGZRPBIF-UHFFFAOYSA-N 0 0 153.210 0.419 10 0 ACAERN CN(Cc1cn[nH]c1)[S@](C)=O 307120312 345820933 /nfs/dbraw/zinc/82/09/33/345820933.db2.gz SVBKDHPXSYOQDA-NSHDSACASA-N 0 0 173.241 0.135 10 0 ACAERN COc1cnn([C@H](C)C(N)=S)c1 307121177 345821476 /nfs/dbraw/zinc/82/14/76/345821476.db2.gz KGPZEPDVTWECRD-RXMQYKEDSA-N 0 0 185.252 0.739 10 0 ACAERN C[C@@H]([NH3+])[C@@H](C(=O)[O-])C1CCC1 307121828 345821499 /nfs/dbraw/zinc/82/14/99/345821499.db2.gz VBNZCWXICRMAQK-IYSWYEEDSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H]([NH3+])[C@H](C(=O)[O-])C1CCC1 307121827 345821685 /nfs/dbraw/zinc/82/16/85/345821685.db2.gz VBNZCWXICRMAQK-FSPLSTOPSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]([NH3+])[C@H](C(=O)[O-])C1CCC1 307121829 345821748 /nfs/dbraw/zinc/82/17/48/345821748.db2.gz VBNZCWXICRMAQK-VDTYLAMSSA-N 0 0 157.213 0.835 10 0 ACAERN COc1cnn([C@@H](C)C(N)=S)c1 307121178 345821794 /nfs/dbraw/zinc/82/17/94/345821794.db2.gz KGPZEPDVTWECRD-YFKPBYRVSA-N 0 0 185.252 0.739 10 0 ACAERN C[C@H]([NH3+])[C@@H](C(=O)[O-])C1CCC1 307121826 345821805 /nfs/dbraw/zinc/82/18/05/345821805.db2.gz VBNZCWXICRMAQK-CAHLUQPWSA-N 0 0 157.213 0.835 10 0 ACAERN CC(F)(F)c1nc(N)nc(N)n1 307121551 345821817 /nfs/dbraw/zinc/82/18/17/345821817.db2.gz JMYTXVPCTOEORV-UHFFFAOYSA-N 0 0 175.142 0.148 10 0 ACAERN O=C1CSC[C@@H]1C[C@H](O)CF 307123057 345822076 /nfs/dbraw/zinc/82/20/76/345822076.db2.gz WSDAFJXIYPXDKS-WDSKDSINSA-N 0 0 178.228 0.639 10 0 ACAERN O=C1CSC[C@H]1C[C@H](O)CF 307122941 345822156 /nfs/dbraw/zinc/82/21/56/345822156.db2.gz WSDAFJXIYPXDKS-RITPCOANSA-N 0 0 178.228 0.639 10 0 ACAERN O=C1CSC[C@@H]1C[C@@H](O)CF 307122939 345822179 /nfs/dbraw/zinc/82/21/79/345822179.db2.gz WSDAFJXIYPXDKS-NTSWFWBYSA-N 0 0 178.228 0.639 10 0 ACAERN CC[C@@](C)(O)C(=O)c1cnn(C)n1 307122321 345822207 /nfs/dbraw/zinc/82/22/07/345822207.db2.gz LLCPDRDMLGPALW-MRVPVSSYSA-N 0 0 183.211 0.159 10 0 ACAERN Cc1nnc(CN2CCC(=O)C2)s1 307122378 345822220 /nfs/dbraw/zinc/82/22/20/345822220.db2.gz VTELVXMGOYEBOM-UHFFFAOYSA-N 0 0 197.263 0.621 10 0 ACAERN Cc1nsc(NCc2cn[nH]n2)n1 307122611 345822252 /nfs/dbraw/zinc/82/22/52/345822252.db2.gz WFNIRZNKTJEJDC-UHFFFAOYSA-N 0 0 196.239 0.577 10 0 ACAERN CC[C@](C)(O)C(=O)c1cnn(C)n1 307122322 345822375 /nfs/dbraw/zinc/82/23/75/345822375.db2.gz LLCPDRDMLGPALW-QMMMGPOBSA-N 0 0 183.211 0.159 10 0 ACAERN O=C1CSC[C@H]1C[C@@H](O)CF 307122940 345822387 /nfs/dbraw/zinc/82/23/87/345822387.db2.gz WSDAFJXIYPXDKS-PHDIDXHHSA-N 0 0 178.228 0.639 10 0 ACAERN C[C@]1(C(=O)NC2COC2)C[C@@H]1F 307123200 345822602 /nfs/dbraw/zinc/82/26/02/345822602.db2.gz NSQAWCBAAFTIPM-XPUUQOCRSA-N 0 0 173.187 0.250 10 0 ACAERN COC(=O)Cc1ncc(N)cc1C 307123443 345822676 /nfs/dbraw/zinc/82/26/76/345822676.db2.gz XJQBVEKLUGSTHM-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN CO[C@@H](C)Cn1nccc1N 307123273 345822698 /nfs/dbraw/zinc/82/26/98/345822698.db2.gz XDDJHYFIEFRCAJ-LURJTMIESA-N 0 0 155.201 0.500 10 0 ACAERN C[C@]1(C(=O)NC2COC2)C[C@H]1F 307123199 345822712 /nfs/dbraw/zinc/82/27/12/345822712.db2.gz NSQAWCBAAFTIPM-SVRRBLITSA-N 0 0 173.187 0.250 10 0 ACAERN CO[C@H](C)Cn1nccc1N 307123274 345822844 /nfs/dbraw/zinc/82/28/44/345822844.db2.gz XDDJHYFIEFRCAJ-ZCFIWIBFSA-N 0 0 155.201 0.500 10 0 ACAERN C[C@@]1(C(=O)NC2COC2)C[C@H]1F 307123197 345822854 /nfs/dbraw/zinc/82/28/54/345822854.db2.gz NSQAWCBAAFTIPM-HTRCEHHLSA-N 0 0 173.187 0.250 10 0 ACAERN CNC(=O)c1cccc(NCCF)n1 307123944 345822908 /nfs/dbraw/zinc/82/29/08/345822908.db2.gz XZBHSLLNKBCUJP-UHFFFAOYSA-N 0 0 197.213 0.823 10 0 ACAERN C[C@@]1(C(=O)NC2COC2)C[C@@H]1F 307123198 345822986 /nfs/dbraw/zinc/82/29/86/345822986.db2.gz NSQAWCBAAFTIPM-POYBYMJQSA-N 0 0 173.187 0.250 10 0 ACAERN CN(c1ncnc(N)n1)C(C)(C)C 307123567 345823021 /nfs/dbraw/zinc/82/30/21/345823021.db2.gz XMKZNGMTFQXNOB-UHFFFAOYSA-N 0 0 181.243 0.689 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1C[C@H]([NH3+])C1=O 307124750 345823198 /nfs/dbraw/zinc/82/31/98/345823198.db2.gz SBYPMCWXUWEMRR-ACLDMZEESA-N 0 0 168.240 0.345 10 0 ACAERN Cn1nnc(C(=O)CC2(C)CC2)n1 307124615 345823236 /nfs/dbraw/zinc/82/32/36/345823236.db2.gz RXCDAJSZZWEOSH-UHFFFAOYSA-N 0 0 180.211 0.583 10 0 ACAERN CC[C@]1(C)C[C@H]1N1C[C@@H]([NH3+])C1=O 307124753 345823305 /nfs/dbraw/zinc/82/33/05/345823305.db2.gz SBYPMCWXUWEMRR-ZXFLCMHBSA-N 0 0 168.240 0.345 10 0 ACAERN Cc1[nH+]c(N2CC(C)(O)C2)ccc1N 307124142 345823318 /nfs/dbraw/zinc/82/33/18/345823318.db2.gz YDAVPZARPIFNLZ-UHFFFAOYSA-N 0 0 193.250 0.543 10 0 ACAERN Nc1cccc(F)c1NCCO 307124831 345823383 /nfs/dbraw/zinc/82/33/83/345823383.db2.gz SHJYFXVUEXGTDX-UHFFFAOYSA-N 0 0 170.187 0.812 10 0 ACAERN O=C1CC[NH2+]C[C@H]1Cc1cnns1 307124894 345823528 /nfs/dbraw/zinc/82/35/28/345823528.db2.gz SJQNMDPQZSSELC-ZCFIWIBFSA-N 0 0 197.263 0.259 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1C[C@@H]([NH3+])C1=O 307124751 345823538 /nfs/dbraw/zinc/82/35/38/345823538.db2.gz SBYPMCWXUWEMRR-BKPPORCPSA-N 0 0 168.240 0.345 10 0 ACAERN CC[C@]1(C)C[C@H]1N1C[C@H]([NH3+])C1=O 307124752 345823546 /nfs/dbraw/zinc/82/35/46/345823546.db2.gz SBYPMCWXUWEMRR-LKEWCRSYSA-N 0 0 168.240 0.345 10 0 ACAERN COC1CN(c2snc(N)c2C)C1 307125127 345823563 /nfs/dbraw/zinc/82/35/63/345823563.db2.gz SVAURGMXGXZLCC-UHFFFAOYSA-N 0 0 199.279 0.869 10 0 ACAERN O=c1[nH]ccn1Cc1cnns1 307124407 345823629 /nfs/dbraw/zinc/82/36/29/345823629.db2.gz RGAUQJJQYUOFTL-UHFFFAOYSA-N 0 0 182.208 0.076 10 0 ACAERN O=C1CC[NH2+]C[C@@H]1Cc1cnns1 307124892 345823695 /nfs/dbraw/zinc/82/36/95/345823695.db2.gz SJQNMDPQZSSELC-LURJTMIESA-N 0 0 197.263 0.259 10 0 ACAERN COC(C)(C)C(=O)Nc1c[nH]cn1 307125903 345823855 /nfs/dbraw/zinc/82/38/55/345823855.db2.gz IEGRYQYVFONEAU-UHFFFAOYSA-N 0 0 183.211 0.773 10 0 ACAERN NOCCn1cc(Cl)cn1 307126295 345823898 /nfs/dbraw/zinc/82/38/98/345823898.db2.gz ALXYOLRKOPAILM-UHFFFAOYSA-N 0 0 161.592 0.427 10 0 ACAERN COCC(=O)N[C@@H]1C[C@H](C)O[C@H]1C 307126106 345823970 /nfs/dbraw/zinc/82/39/70/345823970.db2.gz AIBOMCIVWLOYDJ-BIIVOSGPSA-N 0 0 187.239 0.315 10 0 ACAERN COCC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C 307126108 345824055 /nfs/dbraw/zinc/82/40/55/345824055.db2.gz AIBOMCIVWLOYDJ-GJMOJQLCSA-N 0 0 187.239 0.315 10 0 ACAERN Cn1nnc(C(=O)c2cccs2)n1 307126283 345824174 /nfs/dbraw/zinc/82/41/74/345824174.db2.gz ALRQFZCLDKBHAF-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN c1c[nH+]c(C[N-]c2nnco2)[nH]1 307125656 345824210 /nfs/dbraw/zinc/82/42/10/345824210.db2.gz CDSQWJHZDRMXQD-UHFFFAOYSA-N 0 0 165.156 0.405 10 0 ACAERN COCC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C 307126109 345824309 /nfs/dbraw/zinc/82/43/09/345824309.db2.gz AIBOMCIVWLOYDJ-XLPZGREQSA-N 0 0 187.239 0.315 10 0 ACAERN COCC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C 307126107 345824373 /nfs/dbraw/zinc/82/43/73/345824373.db2.gz AIBOMCIVWLOYDJ-BWZBUEFSSA-N 0 0 187.239 0.315 10 0 ACAERN CCc1nc(N)nc(NC2CC2)n1 307126033 345824400 /nfs/dbraw/zinc/82/44/00/345824400.db2.gz USOMHJCHQLWUIH-UHFFFAOYSA-N 0 0 179.227 0.591 10 0 ACAERN C[C@H]([C@H]1NC(=O)NC1=O)C(C)(C)C 307126731 345824647 /nfs/dbraw/zinc/82/46/47/345824647.db2.gz VCSVYSHZLLHXTQ-PHDIDXHHSA-N 0 0 184.239 0.877 10 0 ACAERN CC(C)(NC(=S)NN)C1CCC1 307126948 345824732 /nfs/dbraw/zinc/82/47/32/345824732.db2.gz CZTAMINMSJSLRR-UHFFFAOYSA-N 0 0 187.312 0.903 10 0 ACAERN NN[C@@H](c1cn[nH]c1)c1ccoc1 307126344 345824808 /nfs/dbraw/zinc/82/48/08/345824808.db2.gz LKDYPGKXNSUZQP-MRVPVSSYSA-N 0 0 178.195 0.555 10 0 ACAERN C[C@H]([NH3+])c1c[nH]c(-c2cn(C)nn2)n1 307126712 345824814 /nfs/dbraw/zinc/82/48/14/345824814.db2.gz VBGXUTCHPUEZCY-YFKPBYRVSA-N 0 0 192.226 0.225 10 0 ACAERN O=C([O-])C1([NH2+]C2CC2)CSC1 307126749 345824828 /nfs/dbraw/zinc/82/48/28/345824828.db2.gz VGESWXUKWRNNFZ-UHFFFAOYSA-N 0 0 173.237 0.309 10 0 ACAERN C[C@H]([C@@H]1NC(=O)NC1=O)C(C)(C)C 307126733 345824841 /nfs/dbraw/zinc/82/48/41/345824841.db2.gz VCSVYSHZLLHXTQ-RITPCOANSA-N 0 0 184.239 0.877 10 0 ACAERN C[C@@H]([C@H]1NC(=O)NC1=O)C(C)(C)C 307126729 345824910 /nfs/dbraw/zinc/82/49/10/345824910.db2.gz VCSVYSHZLLHXTQ-NTSWFWBYSA-N 0 0 184.239 0.877 10 0 ACAERN C[C@@H]([NH3+])c1c[nH]c(-c2cn(C)nn2)n1 307126711 345824951 /nfs/dbraw/zinc/82/49/51/345824951.db2.gz VBGXUTCHPUEZCY-RXMQYKEDSA-N 0 0 192.226 0.225 10 0 ACAERN NN[C@H](c1cn[nH]c1)c1ccoc1 307126345 345824987 /nfs/dbraw/zinc/82/49/87/345824987.db2.gz LKDYPGKXNSUZQP-QMMMGPOBSA-N 0 0 178.195 0.555 10 0 ACAERN C[C@@H]([C@@H]1NC(=O)NC1=O)C(C)(C)C 307126735 345825041 /nfs/dbraw/zinc/82/50/41/345825041.db2.gz VCSVYSHZLLHXTQ-WDSKDSINSA-N 0 0 184.239 0.877 10 0 ACAERN C[C@]1([C@H]2CCCO2)COCC(=O)N1 307127741 345825374 /nfs/dbraw/zinc/82/53/74/345825374.db2.gz CLVUHJHWVXEUGU-VXNVDRBHSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@]1([C@H]2CCCO2)COCC(=O)N1 307127736 345825425 /nfs/dbraw/zinc/82/54/25/345825425.db2.gz CLVUHJHWVXEUGU-APPZFPTMSA-N 0 0 185.223 0.071 10 0 ACAERN CC[N@H+](C)C[C@@H]1CCC(=O)N1 307127657 345825464 /nfs/dbraw/zinc/82/54/64/345825464.db2.gz DPLIFLWEHLKETG-ZETCQYMHSA-N 0 0 156.229 0.217 10 0 ACAERN C[C@@]1([C@@H]2CCCO2)COCC(=O)N1 307127738 345825531 /nfs/dbraw/zinc/82/55/31/345825531.db2.gz CLVUHJHWVXEUGU-CBAPKCEASA-N 0 0 185.223 0.071 10 0 ACAERN C[C@]1([C@@H]2CCCO2)COCC(=O)N1 307127740 345825572 /nfs/dbraw/zinc/82/55/72/345825572.db2.gz CLVUHJHWVXEUGU-IONNQARKSA-N 0 0 185.223 0.071 10 0 ACAERN CC[N@H+](C)C[C@H]1CCC(=O)N1 307127656 345825715 /nfs/dbraw/zinc/82/57/15/345825715.db2.gz DPLIFLWEHLKETG-SSDOTTSWSA-N 0 0 156.229 0.217 10 0 ACAERN CC(C)(O)CCNc1ccc(N)nn1 307128446 345825970 /nfs/dbraw/zinc/82/59/70/345825970.db2.gz OVKZSXCFLSZIMO-UHFFFAOYSA-N 0 0 196.254 0.632 10 0 ACAERN C[C@H](NC(N)=O)c1ccn(C)c1 307128053 345826088 /nfs/dbraw/zinc/82/60/88/345826088.db2.gz JGPZJNNONMTTDK-LURJTMIESA-N 0 0 167.212 0.754 10 0 ACAERN Cc1occc1C(=O)N1CC[NH2+]C1 307128663 345826112 /nfs/dbraw/zinc/82/61/12/345826112.db2.gz XGJGHKWFJAUIBQ-UHFFFAOYSA-N 0 0 180.207 0.591 10 0 ACAERN CC[C@]1(C)N[C@H](C)N(CCF)C1=O 307127991 345826124 /nfs/dbraw/zinc/82/61/24/345826124.db2.gz 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/nfs/dbraw/zinc/82/62/76/345826276.db2.gz OMQKAQHNFGCXDO-APPZFPTMSA-N 0 0 188.246 0.902 10 0 ACAERN CC1(C)[C@@H](O)C[C@@H]1n1cnc(N)n1 307129068 345826577 /nfs/dbraw/zinc/82/65/77/345826577.db2.gz DRBPOCHDPYYJAD-WDSKDSINSA-N 0 0 182.227 0.192 10 0 ACAERN CC1(C)[C@H](O)C[C@H]1n1cnc(N)n1 307129066 345826604 /nfs/dbraw/zinc/82/66/04/345826604.db2.gz DRBPOCHDPYYJAD-PHDIDXHHSA-N 0 0 182.227 0.192 10 0 ACAERN COC(=O)c1cc[nH]c1CO 307129805 345826767 /nfs/dbraw/zinc/82/67/67/345826767.db2.gz YDSAQYHRJDXCOD-UHFFFAOYSA-N 0 0 155.153 0.294 10 0 ACAERN CCC(=O)c1nnc(C)n1C 307129916 345826775 /nfs/dbraw/zinc/82/67/75/345826775.db2.gz FWEWWOUEULJXOR-UHFFFAOYSA-N 0 0 153.185 0.716 10 0 ACAERN NCc1ncc([C@@H]2[C@H]3COC[C@H]32)o1 307129503 345826783 /nfs/dbraw/zinc/82/67/83/345826783.db2.gz JYPBKEMZYDSABO-KPCSLPGQSA-N 0 0 180.207 0.493 10 0 ACAERN CC1(C)[C@@H](n2cnc(N)n2)C[C@H]1O 307129065 345826910 /nfs/dbraw/zinc/82/69/10/345826910.db2.gz DRBPOCHDPYYJAD-NTSWFWBYSA-N 0 0 182.227 0.192 10 0 ACAERN CC1(C(=O)Nc2n[nH]cc2N)CC1 307129518 345826974 /nfs/dbraw/zinc/82/69/74/345826974.db2.gz JZCSVPOOPOCDTH-UHFFFAOYSA-N 0 0 180.211 0.731 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1n1cnc(N)n1 307129067 345826979 /nfs/dbraw/zinc/82/69/79/345826979.db2.gz DRBPOCHDPYYJAD-RITPCOANSA-N 0 0 182.227 0.192 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]1(C)[C@@H]1CCCO1 307130705 345827325 /nfs/dbraw/zinc/82/73/25/345827325.db2.gz ZAYGDIJSOZJJKE-KHQFGBGNSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C(=O)NC[C@]1(C)[C@@H]1CCCO1 307130708 345827374 /nfs/dbraw/zinc/82/73/74/345827374.db2.gz ZAYGDIJSOZJJKE-WEDXCCLWSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]1(C)[C@H]1CCCO1 307130707 345827431 /nfs/dbraw/zinc/82/74/31/345827431.db2.gz ZAYGDIJSOZJJKE-NQMVMOMDSA-N 0 0 183.251 0.938 10 0 ACAERN N#CN1CCC(O)(C(F)(F)F)CC1 307130491 345827477 /nfs/dbraw/zinc/82/74/77/345827477.db2.gz GGWQJQMAZFUDFP-UHFFFAOYSA-N 0 0 194.156 0.857 10 0 ACAERN C[C@@H]1C(=O)NC[C@]1(C)[C@H]1CCCO1 307130706 345827598 /nfs/dbraw/zinc/82/75/98/345827598.db2.gz ZAYGDIJSOZJJKE-MRTMQBJTSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1nccnc1NO 307130616 345827628 /nfs/dbraw/zinc/82/76/28/345827628.db2.gz KNYJFQOEPJCJBP-UHFFFAOYSA-N 0 0 125.131 0.586 10 0 ACAERN CC(C)NC(=O)C1COC1 307131672 345827664 /nfs/dbraw/zinc/82/76/64/345827664.db2.gz HASMQLBTDGZAEC-UHFFFAOYSA-N 0 0 143.186 0.157 10 0 ACAERN COC[C@H](C)Nc1c[nH]cn1 307131608 345828001 /nfs/dbraw/zinc/82/80/01/345828001.db2.gz GTRRLNICPZPERE-LURJTMIESA-N 0 0 155.201 0.857 10 0 ACAERN Cc1cnc([C@H]2NC(=O)NC2=O)s1 307131443 345828009 /nfs/dbraw/zinc/82/80/09/345828009.db2.gz GLGQPVUWRHUTHB-BYPYZUCNSA-N 0 0 197.219 0.332 10 0 ACAERN COC[C@@H](C)Nc1c[nH]cn1 307131609 345828065 /nfs/dbraw/zinc/82/80/65/345828065.db2.gz GTRRLNICPZPERE-ZCFIWIBFSA-N 0 0 155.201 0.857 10 0 ACAERN Nc1cc(F)cnc1NC1(CO)CC1 307131291 345828082 /nfs/dbraw/zinc/82/80/82/345828082.db2.gz ZRPAFIQOFAQQSB-UHFFFAOYSA-N 0 0 197.213 0.740 10 0 ACAERN Cc1cnc([C@@H]2NC(=O)NC2=O)s1 307131444 345828103 /nfs/dbraw/zinc/82/81/03/345828103.db2.gz GLGQPVUWRHUTHB-SCSAIBSYSA-N 0 0 197.219 0.332 10 0 ACAERN CC1(C)C[C@H]1C(=O)N1CCC(=O)C1 307132135 345828724 /nfs/dbraw/zinc/82/87/24/345828724.db2.gz HOYNAADKNDKBSQ-QMMMGPOBSA-N 0 0 181.235 0.834 10 0 ACAERN COc1ncc([C@@](C)(F)C[NH3+])cn1 307133785 345829231 /nfs/dbraw/zinc/82/92/31/345829231.db2.gz NGDZZAFVWCUFCJ-QMMMGPOBSA-N 0 0 185.202 0.629 10 0 ACAERN C=CC(=O)NCC1(C)OCCO1 307132478 345828459 /nfs/dbraw/zinc/82/84/59/345828459.db2.gz HUEQNPZRIABOEX-UHFFFAOYSA-N 0 0 171.196 0.052 10 0 ACAERN O=C1NCCN1[C@H]1C[C@@H]2C[C@@H]2C1 307132031 345828692 /nfs/dbraw/zinc/82/86/92/345828692.db2.gz HEMMQGTVFHXCRL-RNLVFQAGSA-N 0 0 166.224 0.810 10 0 ACAERN CC(C)(F)C(=O)Nc1nc[nH]n1 307132468 345828907 /nfs/dbraw/zinc/82/89/07/345828907.db2.gz VRCKUSABEOPJMK-UHFFFAOYSA-N 0 0 172.163 0.491 10 0 ACAERN CC1(C)C[C@@H]1C(=O)N1CCC(=O)C1 307132134 345828941 /nfs/dbraw/zinc/82/89/41/345828941.db2.gz HOYNAADKNDKBSQ-MRVPVSSYSA-N 0 0 181.235 0.834 10 0 ACAERN C[C@H](C1CC1)N1C(=O)CSCC1=O 307133800 345829162 /nfs/dbraw/zinc/82/91/62/345829162.db2.gz NGPRMGHEDKNRAV-ZCFIWIBFSA-N 0 0 199.275 0.887 10 0 ACAERN C[C@]1(C(F)(F)F)CNC(=O)N1 307133425 345829276 /nfs/dbraw/zinc/82/92/76/345829276.db2.gz XKJKKCMFEXWBRZ-SCSAIBSYSA-N 0 0 168.118 0.825 10 0 ACAERN C[C@@]1(C(F)(F)F)CNC(=O)N1 307133424 345829318 /nfs/dbraw/zinc/82/93/18/345829318.db2.gz XKJKKCMFEXWBRZ-BYPYZUCNSA-N 0 0 168.118 0.825 10 0 ACAERN C[C@@H](C1CC1)N1C(=O)CSCC1=O 307133799 345829323 /nfs/dbraw/zinc/82/93/23/345829323.db2.gz NGPRMGHEDKNRAV-LURJTMIESA-N 0 0 199.275 0.887 10 0 ACAERN Cn1cc(N)c(N2CCC2)n1 307133841 345829446 /nfs/dbraw/zinc/82/94/46/345829446.db2.gz YVEZVULISUGRCF-UHFFFAOYSA-N 0 0 152.201 0.212 10 0 ACAERN COc1ncc([C@](C)(F)C[NH3+])cn1 307133780 345829450 /nfs/dbraw/zinc/82/94/50/345829450.db2.gz NGDZZAFVWCUFCJ-MRVPVSSYSA-N 0 0 185.202 0.629 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ccc(N)nc1 307134537 345829838 /nfs/dbraw/zinc/82/98/38/345829838.db2.gz OMTCFDUUMMZUEA-BQBZGAKWSA-N 0 0 181.239 0.845 10 0 ACAERN C[C@@H]1C[C@H](n2nnnc2N)[C@@H]1C 307134445 345829867 /nfs/dbraw/zinc/82/98/67/345829867.db2.gz OIZPLDRDXASRSY-PBXRRBTRSA-N 0 0 167.216 0.472 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ccc(N)nc1 307134539 345829873 /nfs/dbraw/zinc/82/98/73/345829873.db2.gz OMTCFDUUMMZUEA-RNFRBKRXSA-N 0 0 181.239 0.845 10 0 ACAERN C[C@H](Nc1ccc(N)nc1)[C@@H](C)O 307134538 345829885 /nfs/dbraw/zinc/82/98/85/345829885.db2.gz OMTCFDUUMMZUEA-NKWVEPMBSA-N 0 0 181.239 0.845 10 0 ACAERN Cc1c[nH]nc1-c1cc(N)n[nH]1 307134381 345829903 /nfs/dbraw/zinc/82/99/03/345829903.db2.gz ODGPKQNWXUQUBZ-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1n1nnnc1N 307134444 345829940 /nfs/dbraw/zinc/82/99/40/345829940.db2.gz OIZPLDRDXASRSY-NGJCXOISSA-N 0 0 167.216 0.472 10 0 ACAERN CNC(=O)N1C[C@@H](O)C[C@@H](C)C1 307134520 345829961 /nfs/dbraw/zinc/82/99/61/345829961.db2.gz OLIXQTYVVRRNIV-RQJHMYQMSA-N 0 0 172.228 0.029 10 0 ACAERN Cc1noc2nc(C(N)=O)ccc12 307134528 345829999 /nfs/dbraw/zinc/82/99/99/345829999.db2.gz OMBOBBKLSJIOQW-UHFFFAOYSA-N 0 0 177.163 0.630 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ccncn1 307134241 345830039 /nfs/dbraw/zinc/83/00/39/345830039.db2.gz NUJBEKWXOVGEJH-RQJHMYQMSA-N 0 0 167.212 0.658 10 0 ACAERN O=C(Nc1nc[nH]n1)C1=CCC1 307134934 345830117 /nfs/dbraw/zinc/83/01/17/345830117.db2.gz PDOVJVZYUFUBQV-UHFFFAOYSA-N 0 0 164.168 0.463 10 0 ACAERN CNC(=O)N1C[C@H](C)C[C@@H](O)C1 307134519 345830131 /nfs/dbraw/zinc/83/01/31/345830131.db2.gz OLIXQTYVVRRNIV-RNFRBKRXSA-N 0 0 172.228 0.029 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ccncn1 307134238 345830142 /nfs/dbraw/zinc/83/01/42/345830142.db2.gz NUJBEKWXOVGEJH-BQBZGAKWSA-N 0 0 167.212 0.658 10 0 ACAERN CC1(F)CN(C(=O)c2cn[nH]c2)C1 307134637 345830144 /nfs/dbraw/zinc/83/01/44/345830144.db2.gz OREBVJGUMWZYPD-UHFFFAOYSA-N 0 0 183.186 0.594 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ccc(N)nc1 307134540 345830181 /nfs/dbraw/zinc/83/01/81/345830181.db2.gz OMTCFDUUMMZUEA-RQJHMYQMSA-N 0 0 181.239 0.845 10 0 ACAERN C[C@@H]1C[C@@H](n2nnnc2N)[C@@H]1C 307134443 345830188 /nfs/dbraw/zinc/83/01/88/345830188.db2.gz OIZPLDRDXASRSY-HSUXUTPPSA-N 0 0 167.216 0.472 10 0 ACAERN C[C@H](Nc1ccncn1)[C@@H](C)O 307134239 345830257 /nfs/dbraw/zinc/83/02/57/345830257.db2.gz NUJBEKWXOVGEJH-NKWVEPMBSA-N 0 0 167.212 0.658 10 0 ACAERN CNC(=O)N1C[C@@H](C)C[C@H](O)C1 307134518 345830271 /nfs/dbraw/zinc/83/02/71/345830271.db2.gz OLIXQTYVVRRNIV-BQBZGAKWSA-N 0 0 172.228 0.029 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ccncn1 307134240 345830288 /nfs/dbraw/zinc/83/02/88/345830288.db2.gz NUJBEKWXOVGEJH-RNFRBKRXSA-N 0 0 167.212 0.658 10 0 ACAERN C[C@@H]1[C@@H](n2nnnc2N)C[C@H]1C 307134446 345830292 /nfs/dbraw/zinc/83/02/92/345830292.db2.gz OIZPLDRDXASRSY-SRQIZXRXSA-N 0 0 167.216 0.472 10 0 ACAERN CC[C@@]1(NC=O)CCOC1 307135954 345830623 /nfs/dbraw/zinc/83/06/23/345830623.db2.gz SIXUEPGHSDACII-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@H]1CCN(c2nnc(N)o2)[C@H]1C 307135349 345830860 /nfs/dbraw/zinc/83/08/60/345830860.db2.gz QQIFJXWDYISOOG-WDSKDSINSA-N 0 0 182.227 0.887 10 0 ACAERN C[C@@H]1CCN(c2nnc(N)o2)[C@@H]1C 307135347 345830954 /nfs/dbraw/zinc/83/09/54/345830954.db2.gz QQIFJXWDYISOOG-PHDIDXHHSA-N 0 0 182.227 0.887 10 0 ACAERN COC(=O)C[C@H]1CSC(=S)N1 307135098 345830984 /nfs/dbraw/zinc/83/09/84/345830984.db2.gz PTVPUARXIFOJED-BYPYZUCNSA-N 0 0 191.277 0.951 10 0 ACAERN COC(=O)C[C@@H]1CSC(=S)N1 307135099 345831009 /nfs/dbraw/zinc/83/10/09/345831009.db2.gz PTVPUARXIFOJED-SCSAIBSYSA-N 0 0 191.277 0.951 10 0 ACAERN C[C@H]1CCN(c2nnc(N)o2)[C@@H]1C 307135346 345831115 /nfs/dbraw/zinc/83/11/15/345831115.db2.gz QQIFJXWDYISOOG-NTSWFWBYSA-N 0 0 182.227 0.887 10 0 ACAERN CC[C@]1(NC=O)CCOC1 307135955 345831141 /nfs/dbraw/zinc/83/11/41/345831141.db2.gz SIXUEPGHSDACII-ZETCQYMHSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@H]1[C@H](C)CCN1c1nnc(N)o1 307135348 345831163 /nfs/dbraw/zinc/83/11/63/345831163.db2.gz QQIFJXWDYISOOG-RITPCOANSA-N 0 0 182.227 0.887 10 0 ACAERN CC[C@H](C)[C@@H]1NC(C)(C)NC1=O 307136116 345831323 /nfs/dbraw/zinc/83/13/23/345831323.db2.gz SVEWLBPPOAXKAK-BQBZGAKWSA-N 0 0 170.256 0.857 10 0 ACAERN CC[C@]1(C(C)C)NCC(=O)N1C 307136175 345831336 /nfs/dbraw/zinc/83/13/36/345831336.db2.gz TVCUSKAMBYNKKT-VIFPVBQESA-N 0 0 170.256 0.810 10 0 ACAERN CC[C@@H](C)[C@@H]1NC(C)(C)NC1=O 307136119 345831357 /nfs/dbraw/zinc/83/13/57/345831357.db2.gz SVEWLBPPOAXKAK-RQJHMYQMSA-N 0 0 170.256 0.857 10 0 ACAERN CC[C@H](C)[C@H]1NC(C)(C)NC1=O 307136117 345831376 /nfs/dbraw/zinc/83/13/76/345831376.db2.gz SVEWLBPPOAXKAK-NKWVEPMBSA-N 0 0 170.256 0.857 10 0 ACAERN NN=c1nccc([C@H]2CCCO2)[nH]1 307136086 345831396 /nfs/dbraw/zinc/83/13/96/345831396.db2.gz SSLMHCBBUTVRFC-SSDOTTSWSA-N 0 0 180.211 0.614 10 0 ACAERN NN=c1nccc([C@@H]2CCCO2)[nH]1 307136087 345831404 /nfs/dbraw/zinc/83/14/04/345831404.db2.gz SSLMHCBBUTVRFC-ZETCQYMHSA-N 0 0 180.211 0.614 10 0 ACAERN CC[C@@H](C)[C@H]1NC(C)(C)NC1=O 307136118 345831448 /nfs/dbraw/zinc/83/14/48/345831448.db2.gz SVEWLBPPOAXKAK-RNFRBKRXSA-N 0 0 170.256 0.857 10 0 ACAERN CC[C@@]1(C(C)C)NCC(=O)N1C 307136174 345831515 /nfs/dbraw/zinc/83/15/15/345831515.db2.gz TVCUSKAMBYNKKT-SECBINFHSA-N 0 0 170.256 0.810 10 0 ACAERN C[S@@](=O)N1Cc2ccc(N)cc2C1 307137815 345831819 /nfs/dbraw/zinc/83/18/19/345831819.db2.gz YBWDCTFDMUEBDJ-CYBMUJFWSA-N 0 0 196.275 0.878 10 0 ACAERN C[S@](=O)N1Cc2ccc(N)cc2C1 307137816 345831963 /nfs/dbraw/zinc/83/19/63/345831963.db2.gz YBWDCTFDMUEBDJ-ZDUSSCGKSA-N 0 0 196.275 0.878 10 0 ACAERN C/C(=C\[C@H]1CCC[NH2+]1)C(=O)[O-] 307137573 345831988 /nfs/dbraw/zinc/83/19/88/345831988.db2.gz XKYHCYWCQKGUQQ-WEWAHIQMSA-N 0 0 155.197 0.769 10 0 ACAERN CO[C@H]1COC[C@@H]1Nc1cccnn1 307136969 345832008 /nfs/dbraw/zinc/83/20/08/345832008.db2.gz WCIHYGYKOHVCIC-YUMQZZPRSA-N 0 0 195.222 0.302 10 0 ACAERN CC(C)=CC(=O)Nc1cn[nH]n1 307137535 345832012 /nfs/dbraw/zinc/83/20/12/345832012.db2.gz XHPDBBKMWBCURT-UHFFFAOYSA-N 0 0 166.184 0.709 10 0 ACAERN Cn1nc([C@H]2[C@@H]3COC[C@@H]32)[nH]c1=S 307137217 345832045 /nfs/dbraw/zinc/83/20/45/345832045.db2.gz WQYXHMJXIILJFF-FMCRUOTFSA-N 0 0 197.263 0.464 10 0 ACAERN C/C(=C\[C@@H]1CCC[NH2+]1)C(=O)[O-] 307137574 345832125 /nfs/dbraw/zinc/83/21/25/345832125.db2.gz XKYHCYWCQKGUQQ-XPPMVYLVSA-N 0 0 155.197 0.769 10 0 ACAERN O=C(NC1CC1)[C@@H]1[C@H]2COC[C@H]21 307137413 345832150 /nfs/dbraw/zinc/83/21/50/345832150.db2.gz XEKCPSVRXXWCPN-JIGDXULJSA-N 0 0 167.208 0.157 10 0 ACAERN CCC1(CNC(N)=O)COC1 307138638 345832343 /nfs/dbraw/zinc/83/23/43/345832343.db2.gz AVHYJBVOBLKHEH-UHFFFAOYSA-N 0 0 158.201 0.081 10 0 ACAERN O=C(NC1CCC1)N1CCCOC1 307138531 345832456 /nfs/dbraw/zinc/83/24/56/345832456.db2.gz ARHQRJZSIFGCII-UHFFFAOYSA-N 0 0 184.239 0.928 10 0 ACAERN CNC1(C(F)F)COCCOC1 307138669 345832541 /nfs/dbraw/zinc/83/25/41/345832541.db2.gz AYHYUYJEEXCXNO-UHFFFAOYSA-N 0 0 181.182 0.257 10 0 ACAERN c1cnnc(Sc2cn[nH]n2)c1 307138026 345832606 /nfs/dbraw/zinc/83/26/06/345832606.db2.gz YVSZECNPTAHAKS-UHFFFAOYSA-N 0 0 179.208 0.746 10 0 ACAERN CCc1nc2nn(C)cc2c(=O)[nH]1 307138233 345832670 /nfs/dbraw/zinc/83/26/70/345832670.db2.gz ZHBFPZKOFCSNGX-UHFFFAOYSA-N 0 0 178.195 0.631 10 0 ACAERN COc1cncnc1-n1ccc(N)n1 307139286 345832937 /nfs/dbraw/zinc/83/29/37/345832937.db2.gz BKDGWRAQSXAYRR-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN Cc1nc(Cn2cnc(N)n2)oc1C 307139189 345832974 /nfs/dbraw/zinc/83/29/74/345832974.db2.gz CJSAPGAGOQLUQB-UHFFFAOYSA-N 0 0 193.210 0.513 10 0 ACAERN O=C(NC1CCC1)C1COC1 307138840 345833052 /nfs/dbraw/zinc/83/30/52/345833052.db2.gz CEVSAPYIZQVRMQ-UHFFFAOYSA-N 0 0 155.197 0.302 10 0 ACAERN N#CNCCC1CCOCC1 307139067 345833118 /nfs/dbraw/zinc/83/31/18/345833118.db2.gz CIAFGNGPAXSTDB-UHFFFAOYSA-N 0 0 154.213 0.874 10 0 ACAERN CCn1cnc([C@H](O)c2ncc[nH]2)c1 307138992 345833147 /nfs/dbraw/zinc/83/31/47/345833147.db2.gz ANAIMVSHWXHEEP-QMMMGPOBSA-N 0 0 192.222 0.708 10 0 ACAERN C[C@H]1OCCN[C@@H]1C(=O)NC1CCC1 307138980 345833165 /nfs/dbraw/zinc/83/31/65/345833165.db2.gz CHIDQCZMBXOKMY-APPZFPTMSA-N 0 0 198.266 0.032 10 0 ACAERN CCOC1CC(n2cnc(N)n2)C1 307138897 345833192 /nfs/dbraw/zinc/83/31/92/345833192.db2.gz CFYQFIHQKWHDRM-UHFFFAOYSA-N 0 0 182.227 0.600 10 0 ACAERN C/C=C(\CC)C(=O)N1CC(O)C1 307139226 345833328 /nfs/dbraw/zinc/83/33/28/345833328.db2.gz CKLXZQDBVRIENK-XVNBXDOJSA-N 0 0 169.224 0.546 10 0 ACAERN CCn1cnc([C@@H](O)c2ncc[nH]2)c1 307138988 345833374 /nfs/dbraw/zinc/83/33/74/345833374.db2.gz ANAIMVSHWXHEEP-MRVPVSSYSA-N 0 0 192.222 0.708 10 0 ACAERN CC1(c2ccnc(=NN)[nH]2)CC1 307139209 345833405 /nfs/dbraw/zinc/83/34/05/345833405.db2.gz CKANYCAWXFRAIW-UHFFFAOYSA-N 0 0 164.212 0.814 10 0 ACAERN C[C@H]1CC[C@H]([N@@H+]2CCNC(=O)C2)C1 307139833 345833681 /nfs/dbraw/zinc/83/36/81/345833681.db2.gz ASYHXSAXGAPZDL-IUCAKERBSA-N 0 0 182.267 0.607 10 0 ACAERN CC[C@H](C)[C@@]1(C)COCC(=O)N1 307139744 345833818 /nfs/dbraw/zinc/83/38/18/345833818.db2.gz AYAFFKCCFRGNKA-IONNQARKSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@H](C)[C@]1(C)COCC(=O)N1 307139742 345833825 /nfs/dbraw/zinc/83/38/25/345833825.db2.gz AYAFFKCCFRGNKA-CBAPKCEASA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@@H](C)[C@]1(C)COCC(=O)N1 307139741 345833910 /nfs/dbraw/zinc/83/39/10/345833910.db2.gz AYAFFKCCFRGNKA-APPZFPTMSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)N1CC2(CCCOC2)C1 307140253 345833913 /nfs/dbraw/zinc/83/39/13/345833913.db2.gz AWKXGZHPIODXLT-UHFFFAOYSA-N 0 0 184.239 0.438 10 0 ACAERN CC[C@@H](C)[C@@]1(C)COCC(=O)N1 307139745 345833937 /nfs/dbraw/zinc/83/39/37/345833937.db2.gz AYAFFKCCFRGNKA-VXNVDRBHSA-N 0 0 171.240 0.938 10 0 ACAERN CNC(=O)N1CCC[C@H]2OCC[C@H]21 307140513 345834174 /nfs/dbraw/zinc/83/41/74/345834174.db2.gz IXFQVXSUJHGPHG-HTQZYQBOSA-N 0 0 184.239 0.579 10 0 ACAERN [NH2+]=C(N[C@@H]1CO[N-]C1=O)C1CCCC1 307140378 345834169 /nfs/dbraw/zinc/83/41/69/345834169.db2.gz CPIHRNWTGYMBDJ-SSDOTTSWSA-N 0 0 197.238 0.173 10 0 ACAERN [NH2+]=C(N[C@H]1CO[N-]C1=O)C1CCCC1 307140380 345834240 /nfs/dbraw/zinc/83/42/40/345834240.db2.gz CPIHRNWTGYMBDJ-ZETCQYMHSA-N 0 0 197.238 0.173 10 0 ACAERN C[C@H]1CC[C@@H](NC(=O)CC(N)=O)C1 307140515 345834295 /nfs/dbraw/zinc/83/42/95/345834295.db2.gz IXHNRFZVDTWGST-NKWVEPMBSA-N 0 0 184.239 0.167 10 0 ACAERN Cc1nnsc1-c1nc(CO)c[nH]1 307141240 345834476 /nfs/dbraw/zinc/83/44/76/345834476.db2.gz DBGAYASSZCPHSN-UHFFFAOYSA-N 0 0 196.235 0.729 10 0 ACAERN C[C@H]1CCO[C@@H]1C(=O)N[C@@H]1C[C@H]1C 307141274 345834526 /nfs/dbraw/zinc/83/45/26/345834526.db2.gz BLSRCQSOHSAMNR-KDXUFGMBSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]12OC(=O)N=C2N 307141355 345834552 /nfs/dbraw/zinc/83/45/52/345834552.db2.gz JHWCBUJNHBRYEO-GLDDHUGJSA-N 0 0 184.195 0.430 10 0 ACAERN CCN1CC(Nc2nccnc2N)C1 307141063 345834561 /nfs/dbraw/zinc/83/45/61/345834561.db2.gz CXOQAMCQGBEIBT-UHFFFAOYSA-N 0 0 193.254 0.175 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)N[C@@H]1C[C@H]1C 307141256 345834610 /nfs/dbraw/zinc/83/46/10/345834610.db2.gz BLSRCQSOHSAMNR-JQCXWYLXSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1OCC[C@H]1C 307141254 345834653 /nfs/dbraw/zinc/83/46/53/345834653.db2.gz BLSRCQSOHSAMNR-FNCVBFRFSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1C[C@]2(OC(=O)N=C2N)[C@@H](C)O1 307141357 345834659 /nfs/dbraw/zinc/83/46/59/345834659.db2.gz JHWCBUJNHBRYEO-LRMHIPNDSA-N 0 0 184.195 0.430 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12OC(=O)N=C2N 307141354 345834675 /nfs/dbraw/zinc/83/46/75/345834675.db2.gz JHWCBUJNHBRYEO-FOHZUACHSA-N 0 0 184.195 0.430 10 0 ACAERN Cc1c[nH]nc1N[S@@](C)=O 307141238 345834702 /nfs/dbraw/zinc/83/47/02/345834702.db2.gz DAODFSJABGZNMR-SNVBAGLBSA-N 0 0 159.214 0.424 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1C[C@H]1C 307141252 345834713 /nfs/dbraw/zinc/83/47/13/345834713.db2.gz BLSRCQSOHSAMNR-BGZDPUMWSA-N 0 0 183.251 0.936 10 0 ACAERN Cc1c[nH]nc1N[S@](C)=O 307141237 345834730 /nfs/dbraw/zinc/83/47/30/345834730.db2.gz DAODFSJABGZNMR-JTQLQIEISA-N 0 0 159.214 0.424 10 0 ACAERN C[C@@H]1C[C@@]2(OC(=O)N=C2N)[C@@H](C)O1 307141358 345834751 /nfs/dbraw/zinc/83/47/51/345834751.db2.gz JHWCBUJNHBRYEO-OKMMGKLZSA-N 0 0 184.195 0.430 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)N(C)C 307141552 345834967 /nfs/dbraw/zinc/83/49/67/345834967.db2.gz BSFDIDCEDAEKIZ-WDSKDSINSA-N 0 0 160.217 0.027 10 0 ACAERN N=c1sccn1[C@H]1CCOC1=O 307141762 345835009 /nfs/dbraw/zinc/83/50/09/345835009.db2.gz DONWULDIHZUZAK-YFKPBYRVSA-N 0 0 184.220 0.517 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)N(C)C 307141546 345835082 /nfs/dbraw/zinc/83/50/82/345835082.db2.gz BSFDIDCEDAEKIZ-PHDIDXHHSA-N 0 0 160.217 0.027 10 0 ACAERN CNC(=O)CC(=O)NC1CC(C)C1 307141495 345835094 /nfs/dbraw/zinc/83/50/94/345835094.db2.gz IWKKDHANDUUQHB-UHFFFAOYSA-N 0 0 184.239 0.037 10 0 ACAERN O=C(c1cncc(O)c1)N1CCOC1 307141631 345835116 /nfs/dbraw/zinc/83/51/16/345835116.db2.gz DFOOCVPGBOARHV-UHFFFAOYSA-N 0 0 194.190 0.217 10 0 ACAERN Cc1ncsc1Cn1cnc(N)n1 307141739 345835122 /nfs/dbraw/zinc/83/51/22/345835122.db2.gz DLVQKOQWBDOBSP-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CC[S@@](=O)Nc1n[nH]cc1C 307141504 345835213 /nfs/dbraw/zinc/83/52/13/345835213.db2.gz IXJRTDWMYPZMPZ-LLVKDONJSA-N 0 0 173.241 0.814 10 0 ACAERN N=c1sccn1[C@@H]1CCOC1=O 307141761 345835253 /nfs/dbraw/zinc/83/52/53/345835253.db2.gz DONWULDIHZUZAK-RXMQYKEDSA-N 0 0 184.220 0.517 10 0 ACAERN O[C@H]1CCCN(c2nncs2)CC1 307141880 345835264 /nfs/dbraw/zinc/83/52/64/345835264.db2.gz JGRJOBODKWHJNZ-ZETCQYMHSA-N 0 0 199.279 0.889 10 0 ACAERN C[C@H](NC(=O)N(C)C)[C@@H](C)O 307141544 345835294 /nfs/dbraw/zinc/83/52/94/345835294.db2.gz BSFDIDCEDAEKIZ-NTSWFWBYSA-N 0 0 160.217 0.027 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)N(C)C 307141549 345835315 /nfs/dbraw/zinc/83/53/15/345835315.db2.gz BSFDIDCEDAEKIZ-RITPCOANSA-N 0 0 160.217 0.027 10 0 ACAERN CC[S@](=O)Nc1n[nH]cc1C 307141506 345835324 /nfs/dbraw/zinc/83/53/24/345835324.db2.gz IXJRTDWMYPZMPZ-NSHDSACASA-N 0 0 173.241 0.814 10 0 ACAERN O[C@@H]1CCCN(c2nncs2)CC1 307141879 345835326 /nfs/dbraw/zinc/83/53/26/345835326.db2.gz JGRJOBODKWHJNZ-SSDOTTSWSA-N 0 0 199.279 0.889 10 0 ACAERN CCC(C)(C)[C@H]1CNC(=O)CO1 307142533 345835519 /nfs/dbraw/zinc/83/55/19/345835519.db2.gz FITLIELGOMWMQY-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN CC[C@@H](NN)[C@H]1[C@@H]2COC[C@@H]21 307142659 345835588 /nfs/dbraw/zinc/83/55/88/345835588.db2.gz JZNWWNAAZGQISB-CWKFCGSDSA-N 0 0 156.229 0.121 10 0 ACAERN O=C1[N-]OC[C@H]1[NH2+]C1CCCCCC1 307142310 345835672 /nfs/dbraw/zinc/83/56/72/345835672.db2.gz DXKRYBKHFBUVRX-SECBINFHSA-N 0 0 198.266 0.729 10 0 ACAERN CC1(C(=O)Nc2cn[nH]n2)CC1 307142646 345835676 /nfs/dbraw/zinc/83/56/76/345835676.db2.gz JYFYJNHJNFSWJU-UHFFFAOYSA-N 0 0 166.184 0.543 10 0 ACAERN C[S@@](=O)Nc1ccc(F)nc1 307142675 345835686 /nfs/dbraw/zinc/83/56/86/345835686.db2.gz KAIWGGHEMSDLSG-LLVKDONJSA-N 0 0 174.200 0.926 10 0 ACAERN O=C1[N-]OC[C@@H]1[NH2+]C1CCCCCC1 307142311 345835748 /nfs/dbraw/zinc/83/57/48/345835748.db2.gz DXKRYBKHFBUVRX-VIFPVBQESA-N 0 0 198.266 0.729 10 0 ACAERN CC[C@H](NN)[C@H]1[C@@H]2COC[C@@H]21 307142660 345835753 /nfs/dbraw/zinc/83/57/53/345835753.db2.gz JZNWWNAAZGQISB-FKSUSPILSA-N 0 0 156.229 0.121 10 0 ACAERN C[S@](=O)Nc1ccc(F)nc1 307142676 345835847 /nfs/dbraw/zinc/83/58/47/345835847.db2.gz 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/nfs/dbraw/zinc/83/64/72/345836472.db2.gz FFKHOCAPDLBYLE-UHFFFAOYSA-N 0 0 198.169 0.265 10 0 ACAERN C[C@@H]1CC[C@H]1n1c(=O)[nH][nH]c1=S 307143437 345836865 /nfs/dbraw/zinc/83/68/65/345836865.db2.gz KWLVSOFFHYIZTP-RFZPGFLSSA-N 0 0 185.252 0.831 10 0 ACAERN C[C@H]([C@@H]1CCCCO1)n1cnc(N)n1 307143632 345836867 /nfs/dbraw/zinc/83/68/67/345836867.db2.gz FOMCLBCLBYXHFO-SFYZADRCSA-N 0 0 196.254 0.990 10 0 ACAERN Cc1cocc1[C@H](O)c1nc[nH]n1 307143679 345836878 /nfs/dbraw/zinc/83/68/78/345836878.db2.gz LAFGJVKBLHXBLT-ZETCQYMHSA-N 0 0 179.179 0.788 10 0 ACAERN C[C@H]1CC[C@@H]1n1c(=O)[nH][nH]c1=S 307143439 345837033 /nfs/dbraw/zinc/83/70/33/345837033.db2.gz KWLVSOFFHYIZTP-WHFBIAKZSA-N 0 0 185.252 0.831 10 0 ACAERN C[C@H](N1C(=O)CNC1=O)C(C)(F)F 307143528 345836893 /nfs/dbraw/zinc/83/68/93/345836893.db2.gz GMQZJUUKGXQFMF-BYPYZUCNSA-N 0 0 192.165 0.582 10 0 ACAERN Cc1cocc1[C@@H](O)c1nc[nH]n1 307143312 345836913 /nfs/dbraw/zinc/83/69/13/345836913.db2.gz LAFGJVKBLHXBLT-SSDOTTSWSA-N 0 0 179.179 0.788 10 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/nfs/dbraw/zinc/83/70/97/345837097.db2.gz KWLVSOFFHYIZTP-UHNVWZDZSA-N 0 0 185.252 0.831 10 0 ACAERN C[C@H]1CC[C@H]1n1c(=O)[nH][nH]c1=S 307143435 345837137 /nfs/dbraw/zinc/83/71/37/345837137.db2.gz KWLVSOFFHYIZTP-CRCLSJGQSA-N 0 0 185.252 0.831 10 0 ACAERN CON(C)Cn1cc[nH]c1=S 307143767 345837186 /nfs/dbraw/zinc/83/71/86/345837186.db2.gz LGLQWKQNJWURIC-UHFFFAOYSA-N 0 0 173.241 0.996 10 0 ACAERN C[C@@H]1C[C@H]1N[C@@H]1CCOC1=O 307143688 345837196 /nfs/dbraw/zinc/83/71/96/345837196.db2.gz LAPPLRONGQUSFD-FSDSQADBSA-N 0 0 155.197 0.300 10 0 ACAERN O=C1[N-]OC[C@H]1[NH2+]C1CCCCC1 307143799 345837204 /nfs/dbraw/zinc/83/72/04/345837204.db2.gz LEJLTTCEBNQJQL-MRVPVSSYSA-N 0 0 184.239 0.339 10 0 ACAERN Nc1ncn(C[C@H]2CCC[C@@H]2O)n1 307143368 345837219 /nfs/dbraw/zinc/83/72/19/345837219.db2.gz FJMMVIZSMFFSJT-RQJHMYQMSA-N 0 0 182.227 0.021 10 0 ACAERN C[C@@H]([C@@H]1CCCCO1)n1cnc(N)n1 307143638 345837258 /nfs/dbraw/zinc/83/72/58/345837258.db2.gz FOMCLBCLBYXHFO-YUMQZZPRSA-N 0 0 196.254 0.990 10 0 ACAERN CCc1nc(N)nc(NC)n1 307143519 345837293 /nfs/dbraw/zinc/83/72/93/345837293.db2.gz FMYMNBKECYNCPZ-UHFFFAOYSA-N 0 0 153.189 0.058 10 0 ACAERN CN1CC(Nc2cc(N)ns2)C1 307144540 345837478 /nfs/dbraw/zinc/83/74/78/345837478.db2.gz LYASOUVRUFTAFN-UHFFFAOYSA-N 0 0 184.268 0.451 10 0 ACAERN C/C=C(/C)C(=O)N[C@H]1CCC[C@H]1O 307144101 345837536 /nfs/dbraw/zinc/83/75/36/345837536.db2.gz FUJPFUIYZBLZMI-LBGXYMLMSA-N 0 0 183.251 0.982 10 0 ACAERN CCS(=O)(=O)N1CCSC1 307144516 345837582 /nfs/dbraw/zinc/83/75/82/345837582.db2.gz AJABGLZYARTONB-UHFFFAOYSA-N 0 0 181.282 0.342 10 0 ACAERN C/C=C(/C)C(=O)N[C@H]1CCC[C@@H]1O 307144103 345837609 /nfs/dbraw/zinc/83/76/09/345837609.db2.gz FUJPFUIYZBLZMI-MTMYIVCTSA-N 0 0 183.251 0.982 10 0 ACAERN C/C=C(/C)C(=O)N[C@@H]1CCC[C@@H]1O 307144100 345837670 /nfs/dbraw/zinc/83/76/70/345837670.db2.gz FUJPFUIYZBLZMI-IZEHPQQOSA-N 0 0 183.251 0.982 10 0 ACAERN Cc1cnc(Cn2cnc(N)n2)o1 307144016 345837764 /nfs/dbraw/zinc/83/77/64/345837764.db2.gz FQWJZWNAEDKSRC-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN COc1ccc(N)c(OC(N)=O)c1 307144857 345838058 /nfs/dbraw/zinc/83/80/58/345838058.db2.gz GFZGSEWSWYNWJS-UHFFFAOYSA-N 0 0 182.179 0.735 10 0 ACAERN Cc1nc(-c2nc(CO)c[nH]2)co1 307144652 345838191 /nfs/dbraw/zinc/83/81/91/345838191.db2.gz IIOYLVUUYBCELM-UHFFFAOYSA-N 0 0 179.179 0.865 10 0 ACAERN CC1(C)CC[C@H]1N1CC(=O)CC1=O 307144670 345838209 /nfs/dbraw/zinc/83/82/09/345838209.db2.gz IJYOBIOYDYIJKZ-MRVPVSSYSA-N 0 0 181.235 0.976 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1cnccn1 307145041 345838246 /nfs/dbraw/zinc/83/82/46/345838246.db2.gz AQKLMSXACSHLCP-NKWVEPMBSA-N 0 0 165.196 0.269 10 0 ACAERN NN=c1nc(N)c2sccc2[nH]1 307145030 345838296 /nfs/dbraw/zinc/83/82/96/345838296.db2.gz AOXWTDOABKWPRB-UHFFFAOYSA-N 0 0 181.224 0.559 10 0 ACAERN CCC(=O)Cc1cnn(C)n1 307144748 345838355 /nfs/dbraw/zinc/83/83/55/345838355.db2.gz LVNXMCKLXQEBHC-UHFFFAOYSA-N 0 0 153.185 0.337 10 0 ACAERN CC1(C)CC[C@@H]1N1CC(=O)CC1=O 307144671 345838376 /nfs/dbraw/zinc/83/83/76/345838376.db2.gz IJYOBIOYDYIJKZ-QMMMGPOBSA-N 0 0 181.235 0.976 10 0 ACAERN O=C(NC1CCCC1)N1CCCN1 307145371 345838815 /nfs/dbraw/zinc/83/88/15/345838815.db2.gz MOOLFLQSAPQZSX-UHFFFAOYSA-N 0 0 183.255 0.849 10 0 ACAERN Cc1nn(C[C@@H](C)O)c(N)c1C 307145213 345838858 /nfs/dbraw/zinc/83/88/58/345838858.db2.gz MLKHOVBJXMLDIP-RXMQYKEDSA-N 0 0 169.228 0.463 10 0 ACAERN C[S@@](=O)C1(CNC=O)CCC1 307145803 345838865 /nfs/dbraw/zinc/83/88/65/345838865.db2.gz JQWGCPVQWNSXQR-LLVKDONJSA-N 0 0 175.253 0.034 10 0 ACAERN Cc1nn(C[C@H](C)O)c(N)c1C 307145217 345838898 /nfs/dbraw/zinc/83/88/98/345838898.db2.gz MLKHOVBJXMLDIP-YFKPBYRVSA-N 0 0 169.228 0.463 10 0 ACAERN C[S@](=O)C1(CNC=O)CCC1 307145804 345839047 /nfs/dbraw/zinc/83/90/47/345839047.db2.gz JQWGCPVQWNSXQR-NSHDSACASA-N 0 0 175.253 0.034 10 0 ACAERN OC1(CNc2nnco2)CCC1 307145902 345839216 /nfs/dbraw/zinc/83/92/16/345839216.db2.gz MWWYLTUQKIPDSK-UHFFFAOYSA-N 0 0 169.184 0.397 10 0 ACAERN CC(C)C[C@@]1(C)NCC(=O)NC1=O 307146073 345839470 /nfs/dbraw/zinc/83/94/70/345839470.db2.gz NKYIFTPQPYFRLJ-SECBINFHSA-N 0 0 184.239 0.037 10 0 ACAERN CNC(=O)Nc1cnncc1C 307146523 345839527 /nfs/dbraw/zinc/83/95/27/345839527.db2.gz NPCDSPYVGYZMMI-UHFFFAOYSA-N 0 0 166.184 0.536 10 0 ACAERN CC(C)C[C@]1(C)NCC(=O)NC1=O 307146075 345839635 /nfs/dbraw/zinc/83/96/35/345839635.db2.gz NKYIFTPQPYFRLJ-VIFPVBQESA-N 0 0 184.239 0.037 10 0 ACAERN N[C@]1(C(=O)c2cscn2)CCOC1 307146325 345839654 /nfs/dbraw/zinc/83/96/54/345839654.db2.gz NLNMYQUTBCHIAR-MRVPVSSYSA-N 0 0 198.247 0.444 10 0 ACAERN N[C@@]1(C(=O)c2cscn2)CCOC1 307146328 345839671 /nfs/dbraw/zinc/83/96/71/345839671.db2.gz NLNMYQUTBCHIAR-QMMMGPOBSA-N 0 0 198.247 0.444 10 0 ACAERN C[C@@H]1CC(=O)CCN1C1CN(C)C1 307146567 345839891 /nfs/dbraw/zinc/83/98/91/345839891.db2.gz NRKRREGAOLFEFQ-MRVPVSSYSA-N 0 0 182.267 0.354 10 0 ACAERN CC1(NC(=O)CC(N)=O)CCCC1 307146726 345839926 /nfs/dbraw/zinc/83/99/26/345839926.db2.gz NQHDMYZNPCFCIL-UHFFFAOYSA-N 0 0 184.239 0.311 10 0 ACAERN Nc1ncn([C@H]2CC23CCOCC3)n1 307146872 345839987 /nfs/dbraw/zinc/83/99/87/345839987.db2.gz HJLATXBTEFPLKF-ZETCQYMHSA-N 0 0 194.238 0.602 10 0 ACAERN Nc1ncn([C@@H]2CC23CCOCC3)n1 307146871 345840028 /nfs/dbraw/zinc/84/00/28/345840028.db2.gz HJLATXBTEFPLKF-SSDOTTSWSA-N 0 0 194.238 0.602 10 0 ACAERN C[C@@H]1N[C@@H]([C@H]2CCC=CO2)NC1=O 307146863 345840106 /nfs/dbraw/zinc/84/01/06/345840106.db2.gz HISODYAHOCACSO-XLPZGREQSA-N 0 0 182.223 0.113 10 0 ACAERN C[C@@H]1[NH2+]CC[C@H]1NC(=O)C(F)F 307146967 345840136 /nfs/dbraw/zinc/84/01/36/345840136.db2.gz OESIYWLLROJAPM-CRCLSJGQSA-N 0 0 178.182 0.118 10 0 ACAERN C[C@@H]1N[C@H]([C@H]2CCC=CO2)NC1=O 307146861 345840186 /nfs/dbraw/zinc/84/01/86/345840186.db2.gz HISODYAHOCACSO-RNJXMRFFSA-N 0 0 182.223 0.113 10 0 ACAERN C[C@H]1CC(=O)CCN1C1CN(C)C1 307146569 345840215 /nfs/dbraw/zinc/84/02/15/345840215.db2.gz NRKRREGAOLFEFQ-QMMMGPOBSA-N 0 0 182.267 0.354 10 0 ACAERN C[C@@H]1[NH2+]CC[C@@H]1NC(=O)C(F)F 307146970 345840250 /nfs/dbraw/zinc/84/02/50/345840250.db2.gz 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307148320 345841275 /nfs/dbraw/zinc/84/12/75/345841275.db2.gz PDCFWCXTFOKBSM-RXMQYKEDSA-N 0 0 172.253 0.502 10 0 ACAERN Nc1ncn([C@H]2CCCC[C@@H]2O)n1 307148165 345841314 /nfs/dbraw/zinc/84/13/14/345841314.db2.gz ILVQGPPYCPFTDJ-BQBZGAKWSA-N 0 0 182.227 0.336 10 0 ACAERN Nc1ncn([C@@H]2CCCC[C@H]2O)n1 307148197 345841363 /nfs/dbraw/zinc/84/13/63/345841363.db2.gz ILVQGPPYCPFTDJ-RNFRBKRXSA-N 0 0 182.227 0.336 10 0 ACAERN CCC(=O)NCc1csnn1 307148616 345841518 /nfs/dbraw/zinc/84/15/18/345841518.db2.gz PYTOVUSEIKJROL-UHFFFAOYSA-N 0 0 171.225 0.564 10 0 ACAERN Nc1ncn([C@H]2CCCC[C@H]2O)n1 307148181 345841540 /nfs/dbraw/zinc/84/15/40/345841540.db2.gz ILVQGPPYCPFTDJ-NKWVEPMBSA-N 0 0 182.227 0.336 10 0 ACAERN O=C1NCC[C@@H]1Sc1ncco1 307148793 345841595 /nfs/dbraw/zinc/84/15/95/345841595.db2.gz QFHZGFKHUCJRCA-YFKPBYRVSA-N 0 0 184.220 0.655 10 0 ACAERN Nc1nc(Cn2ccnc2)ns1 307148877 345841603 /nfs/dbraw/zinc/84/16/03/345841603.db2.gz QPFZXROPANZHEW-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN CC[C@@H]1NC(=S)N(CC)C1=O 307148322 345841614 /nfs/dbraw/zinc/84/16/14/345841614.db2.gz PDCFWCXTFOKBSM-YFKPBYRVSA-N 0 0 172.253 0.502 10 0 ACAERN O=C1NCC[C@H]1Sc1ncco1 307148792 345841621 /nfs/dbraw/zinc/84/16/21/345841621.db2.gz QFHZGFKHUCJRCA-RXMQYKEDSA-N 0 0 184.220 0.655 10 0 ACAERN Cn1ncc(C(=O)c2ccoc2)n1 307148301 345841656 /nfs/dbraw/zinc/84/16/56/345841656.db2.gz IPFVFBRKHQAKBL-UHFFFAOYSA-N 0 0 177.163 0.639 10 0 ACAERN C[C@H]1CC(c2cn(C)nn2)=C[C@H](O)C1 307149475 345841916 /nfs/dbraw/zinc/84/19/16/345841916.db2.gz RGSMUNIREBUPSB-IONNQARKSA-N 0 0 193.250 0.989 10 0 ACAERN Nc1n[nH]cc1C(=O)C[C@H]1CCOC1 307149469 345841922 /nfs/dbraw/zinc/84/19/22/345841922.db2.gz RGGDLEDDYAHUHT-ZCFIWIBFSA-N 0 0 195.222 0.601 10 0 ACAERN Cn1ncnc1NCC1(F)CC1 307149544 345842013 /nfs/dbraw/zinc/84/20/13/345842013.db2.gz RMYUGIJKINYFRM-UHFFFAOYSA-N 0 0 170.191 0.729 10 0 ACAERN C[C@@H]1CC(c2cn(C)nn2)=C[C@@H](O)C1 307149473 345842042 /nfs/dbraw/zinc/84/20/42/345842042.db2.gz RGSMUNIREBUPSB-APPZFPTMSA-N 0 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/nfs/dbraw/zinc/84/25/95/345842595.db2.gz SHTAEHSQGOUXSK-WHFBIAKZSA-N 0 0 144.174 0.255 10 0 ACAERN CONC(=O)N[C@@H]1C[C@H]1C 307150012 345842603 /nfs/dbraw/zinc/84/26/03/345842603.db2.gz SHTAEHSQGOUXSK-RFZPGFLSSA-N 0 0 144.174 0.255 10 0 ACAERN CONC(=O)N[C@@H]1C[C@@H]1C 307150011 345842622 /nfs/dbraw/zinc/84/26/22/345842622.db2.gz SHTAEHSQGOUXSK-CRCLSJGQSA-N 0 0 144.174 0.255 10 0 ACAERN CC1(C)CC([NH2+]CC(=O)[O-])C1 307149925 345842635 /nfs/dbraw/zinc/84/26/35/345842635.db2.gz SMDXJWHLIBWPNC-UHFFFAOYSA-N 0 0 157.213 0.849 10 0 ACAERN Cn1nccc1[C@H](N)c1ccns1 307150380 345842702 /nfs/dbraw/zinc/84/27/02/345842702.db2.gz SZSCIDHYFNVIRG-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1N1CC(=O)CC1=O 307150313 345842805 /nfs/dbraw/zinc/84/28/05/345842805.db2.gz UCGOQCASYNUAFU-BKPPORCPSA-N 0 0 181.235 0.832 10 0 ACAERN C[C@@H]1[C@@H](N2CC(=O)CC2=O)C[C@H]1C 307150314 345842858 /nfs/dbraw/zinc/84/28/58/345842858.db2.gz UCGOQCASYNUAFU-FJXKBIBVSA-N 0 0 181.235 0.832 10 0 ACAERN 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/nfs/dbraw/zinc/84/34/47/345843447.db2.gz VSUOGHBTEFTCSR-IMTBSYHQSA-N 0 0 185.223 0.358 10 0 ACAERN C[C@@H](O)C(=O)NC(C)(C)CF 307150775 345843481 /nfs/dbraw/zinc/84/34/81/345843481.db2.gz UNODFNWBKXAKDW-RXMQYKEDSA-N 0 0 163.192 0.232 10 0 ACAERN C[C@H]([NH3+])C(=O)N[C@@H]1C[C@H](C)[C@@H]1C 307151552 345844022 /nfs/dbraw/zinc/84/40/22/345844022.db2.gz VXWFSEXMFQSWGO-DKXJUACHSA-N 0 0 170.256 0.494 10 0 ACAERN CNc1ccnc(C(=O)N2CCC2)c1 307151461 345844028 /nfs/dbraw/zinc/84/40/28/345844028.db2.gz VVYGFWCMMFRKQA-UHFFFAOYSA-N 0 0 191.234 0.969 10 0 ACAERN C[C@H]1CN[C@@H](c2cn(C)nn2)S1 307151621 345844039 /nfs/dbraw/zinc/84/40/39/345844039.db2.gz DZUQSYHVJSCKHD-CAHLUQPWSA-N 0 0 184.268 0.539 10 0 ACAERN CO[C@H]1C[C@]([NH3+])(C(=O)[O-])C12CCC2 307151407 345844094 /nfs/dbraw/zinc/84/40/94/345844094.db2.gz VSUOGHBTEFTCSR-RCOVLWMOSA-N 0 0 185.223 0.358 10 0 ACAERN CCC1(C)CN(C(=O)C[NH3+])C1 307151447 345844138 /nfs/dbraw/zinc/84/41/38/345844138.db2.gz CZTNVIKLUCGRRA-UHFFFAOYSA-N 0 0 156.229 0.204 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C[C@@H]1[NH2+]C[C@H](CC(=O)[O-])O[C@@H]1C 307152418 345845115 /nfs/dbraw/zinc/84/51/15/345845115.db2.gz YDBDPJWNUBEKQM-XVMARJQXSA-N 0 0 173.212 0.227 10 0 ACAERN C[C@@H]1[NH2+]C[C@@H](CC(=O)[O-])O[C@@H]1C 307152417 345845300 /nfs/dbraw/zinc/84/53/00/345845300.db2.gz YDBDPJWNUBEKQM-RRKCRQDMSA-N 0 0 173.212 0.227 10 0 ACAERN CC(F)(F)C(=O)N[C@H]1CCC[C@H]1O 307151869 345845339 /nfs/dbraw/zinc/84/53/39/345845339.db2.gz WOMPZZPATLKEAZ-NTSWFWBYSA-N 0 0 193.193 0.671 10 0 ACAERN CONC(=O)NC1(C)CC1 307153349 345845727 /nfs/dbraw/zinc/84/57/27/345845727.db2.gz UBJKPWPYEFNBBT-UHFFFAOYSA-N 0 0 144.174 0.400 10 0 ACAERN COc1ncc(NC2COC2)cn1 307152847 345845757 /nfs/dbraw/zinc/84/57/57/345845757.db2.gz ZFWVMSYKOSKPJP-UHFFFAOYSA-N 0 0 181.195 0.296 10 0 ACAERN CN1CC(Nc2ccc(N)nc2)C1 307153042 345845814 /nfs/dbraw/zinc/84/58/14/345845814.db2.gz ZLOWNGTXTROIOM-UHFFFAOYSA-N 0 0 178.239 0.390 10 0 ACAERN NN=c1ncc2c([nH]1)[C@H]1C[C@H]1C2 307152794 345845877 /nfs/dbraw/zinc/84/58/77/345845877.db2.gz 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345846619 /nfs/dbraw/zinc/84/66/19/345846619.db2.gz ULELYEIPXIGSEF-YLWLKBPMSA-N 0 0 170.212 0.663 10 0 ACAERN CC[C@@H](C)[C@]1(C)OC(N)=NC1=O 307154066 345846625 /nfs/dbraw/zinc/84/66/25/345846625.db2.gz ULELYEIPXIGSEF-XRGYYRRGSA-N 0 0 170.212 0.663 10 0 ACAERN Cn1cc(C[C@H](O)C(C)(F)F)nn1 307153920 345846667 /nfs/dbraw/zinc/84/66/67/345846667.db2.gz AWSMAROHAABBQO-LURJTMIESA-N 0 0 191.181 0.374 10 0 ACAERN CCCN(C)c1nnnn1C 307154132 345846707 /nfs/dbraw/zinc/84/67/07/345846707.db2.gz CQFQGMPTIVVRHP-UHFFFAOYSA-N 0 0 155.205 0.056 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]1(C(=O)[O-])[NH+](C)C 307154685 345846930 /nfs/dbraw/zinc/84/69/30/345846930.db2.gz VCIWBJGJTQBDJR-FJXKBIBVSA-N 0 0 187.239 0.569 10 0 ACAERN O[C@H]1COC[C@H]1Sc1ncccn1 307154672 345846937 /nfs/dbraw/zinc/84/69/37/345846937.db2.gz VBORNEXAEDNUEO-NKWVEPMBSA-N 0 0 198.247 0.328 10 0 ACAERN C[C@@H]1C[C@](C(=O)[O-])([NH+](C)C)[C@@H](C)O1 307154683 345846965 /nfs/dbraw/zinc/84/69/65/345846965.db2.gz VCIWBJGJTQBDJR-BHNWBGBOSA-N 0 0 187.239 0.569 10 0 ACAERN CN1CC(Nc2cc(Cl)ncn2)C1 307155084 345846999 /nfs/dbraw/zinc/84/69/99/345846999.db2.gz LSKQLZLZOMBIRX-UHFFFAOYSA-N 0 0 198.657 0.856 10 0 ACAERN O[C@@H]1COC[C@H]1Sc1ncccn1 307154673 345847041 /nfs/dbraw/zinc/84/70/41/345847041.db2.gz VBORNEXAEDNUEO-RNFRBKRXSA-N 0 0 198.247 0.328 10 0 ACAERN O[C@@H]1COC[C@@H]1Sc1ncccn1 307154674 345847079 /nfs/dbraw/zinc/84/70/79/345847079.db2.gz VBORNEXAEDNUEO-RQJHMYQMSA-N 0 0 198.247 0.328 10 0 ACAERN CCCNC(=O)C1=CCOCC1 307154936 345847086 /nfs/dbraw/zinc/84/70/86/345847086.db2.gz DOBWSFQGCRKNMI-UHFFFAOYSA-N 0 0 169.224 0.859 10 0 ACAERN CC(C)NC(=O)C(F)(F)CN 307154854 345847094 /nfs/dbraw/zinc/84/70/94/345847094.db2.gz LOWPPPBCXZEHHK-UHFFFAOYSA-N 0 0 166.171 0.105 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]1(C(=O)[O-])[NH+](C)C 307154684 345847099 /nfs/dbraw/zinc/84/70/99/345847099.db2.gz VCIWBJGJTQBDJR-BKPPORCPSA-N 0 0 187.239 0.569 10 0 ACAERN CCNC(=O)[C@@H]1[C@@H]2CCO[C@@H]21 307154659 345847161 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/nfs/dbraw/zinc/87/56/51/345875651.db2.gz RRXROPPLUAWORH-UHFFFAOYSA-N 0 0 155.226 0.990 10 0 ACAERN CCNC(=O)[C@@H](O)C(C)C 307188743 345875718 /nfs/dbraw/zinc/87/57/18/345875718.db2.gz BWQSVKXWSAKCTE-LURJTMIESA-N 0 0 145.202 0.139 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cnccn1 307188321 345875752 /nfs/dbraw/zinc/87/57/52/345875752.db2.gz XAWMRYMFRNQRAB-BQBZGAKWSA-N 0 0 167.212 0.658 10 0 ACAERN C[C@H](Nc1cnccn1)[C@@H](C)O 307188322 345875793 /nfs/dbraw/zinc/87/57/93/345875793.db2.gz XAWMRYMFRNQRAB-NKWVEPMBSA-N 0 0 167.212 0.658 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cnccn1 307188323 345875799 /nfs/dbraw/zinc/87/57/99/345875799.db2.gz XAWMRYMFRNQRAB-RNFRBKRXSA-N 0 0 167.212 0.658 10 0 ACAERN NNCCC[C@H]1CCOC1 307188177 345875815 /nfs/dbraw/zinc/87/58/15/345875815.db2.gz BAMYOXZMRBVVIX-ZETCQYMHSA-N 0 0 144.218 0.266 10 0 ACAERN C[C@H](O)[C@H](C)n1cc[nH]c1=O 307207951 345891831 /nfs/dbraw/zinc/89/18/31/345891831.db2.gz JVVWHYQCQRQPAN-WDSKDSINSA-N 0 0 156.185 0.118 10 0 ACAERN C[C@H](NC(N)=O)c1csnn1 307188887 345876089 /nfs/dbraw/zinc/87/60/89/345876089.db2.gz XOMGIVFHVSFKKS-VKHMYHEASA-N 0 0 172.213 0.267 10 0 ACAERN C[C@@H](NC(N)=O)c1csnn1 307188886 345876263 /nfs/dbraw/zinc/87/62/63/345876263.db2.gz XOMGIVFHVSFKKS-GSVOUGTGSA-N 0 0 172.213 0.267 10 0 ACAERN CNC(=O)[C@@H]1OC[C@@H]2CCC[C@H]21 307190952 345876540 /nfs/dbraw/zinc/87/65/40/345876540.db2.gz ADMVVRYHDNOCBM-XLPZGREQSA-N 0 0 169.224 0.548 10 0 ACAERN CNC(=O)[C@@H]1OC[C@H]2CCC[C@H]21 307190943 345876579 /nfs/dbraw/zinc/87/65/79/345876579.db2.gz ADMVVRYHDNOCBM-BWZBUEFSSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]1(N)c1ncon1 307190997 345876620 /nfs/dbraw/zinc/87/66/20/345876620.db2.gz AKYCLUUAYGBFQA-GKROBHDKSA-N 0 0 183.211 0.421 10 0 ACAERN C[C@@H]1C[C@@](N)(c2ncon2)[C@@H](C)O1 307191000 345876664 /nfs/dbraw/zinc/87/66/64/345876664.db2.gz AKYCLUUAYGBFQA-JKMUOGBPSA-N 0 0 183.211 0.421 10 0 ACAERN O=C(NCC(F)F)C1COC1 307190528 345876680 /nfs/dbraw/zinc/87/66/80/345876680.db2.gz ZOYUKTGGIGYQEH-UHFFFAOYSA-N 0 0 165.139 0.014 10 0 ACAERN C[C@H](CO)Nc1cnc(Cl)cn1 307190685 345876705 /nfs/dbraw/zinc/87/67/05/345876705.db2.gz YMCBSOZFSCCWCA-RXMQYKEDSA-N 0 0 187.630 0.923 10 0 ACAERN CNC(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21 307190937 345876710 /nfs/dbraw/zinc/87/67/10/345876710.db2.gz ADMVVRYHDNOCBM-BIIVOSGPSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]([C@@H](C)O)n1cc[nH]c1=O 307207948 345891930 /nfs/dbraw/zinc/89/19/30/345891930.db2.gz JVVWHYQCQRQPAN-NTSWFWBYSA-N 0 0 156.185 0.118 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]1(N)c1ncon1 307190994 345876741 /nfs/dbraw/zinc/87/67/41/345876741.db2.gz AKYCLUUAYGBFQA-CHKWXVPMSA-N 0 0 183.211 0.421 10 0 ACAERN Cn1cc(C2N=NC(=S)O2)nn1 307190921 345876746 /nfs/dbraw/zinc/87/67/46/345876746.db2.gz KAXVNAAAYPXBHI-UHFFFAOYSA-N 0 0 183.196 0.154 10 0 ACAERN C[C@@H]1C[C@](N)(c2ncon2)[C@@H](C)O1 307190992 345876762 /nfs/dbraw/zinc/87/67/62/345876762.db2.gz AKYCLUUAYGBFQA-ATRFCDNQSA-N 0 0 183.211 0.421 10 0 ACAERN CCc1nc(N)n([C@H]2CCOC2)n1 307190632 345876771 /nfs/dbraw/zinc/87/67/71/345876771.db2.gz YCSYQWRRLPIWPV-LURJTMIESA-N 0 0 182.227 0.384 10 0 ACAERN C[C@@H](CO)Nc1cnc(Cl)cn1 307190686 345876817 /nfs/dbraw/zinc/87/68/17/345876817.db2.gz YMCBSOZFSCCWCA-YFKPBYRVSA-N 0 0 187.630 0.923 10 0 ACAERN CNC(=O)[C@@H]1OC[C@H]2CCC[C@@H]21 307190948 345876840 /nfs/dbraw/zinc/87/68/40/345876840.db2.gz ADMVVRYHDNOCBM-GJMOJQLCSA-N 0 0 169.224 0.548 10 0 ACAERN Cn1nc2ccccc2c1N 307189916 345876845 /nfs/dbraw/zinc/87/68/45/345876845.db2.gz VXJWQBCHWWTWOM-UHFFFAOYSA-N 0 0 147.181 0.986 10 0 ACAERN CCc1nc(N)n([C@@H]2CCOC2)n1 307190633 345876848 /nfs/dbraw/zinc/87/68/48/345876848.db2.gz YCSYQWRRLPIWPV-ZCFIWIBFSA-N 0 0 182.227 0.384 10 0 ACAERN [NH3+]Cc1cnc(CN2CCC2)nc1 307191266 345877121 /nfs/dbraw/zinc/87/71/21/345877121.db2.gz ZFVBQSIVXQXRHS-UHFFFAOYSA-N 0 0 178.239 0.141 10 0 ACAERN c1cnc(NCc2csnn2)nc1 307191225 345877145 /nfs/dbraw/zinc/87/71/45/345877145.db2.gz AHFORNIASGJXRE-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CN1CCCN(CC(N)=S)C1=O 307191586 345877147 /nfs/dbraw/zinc/87/71/47/345877147.db2.gz KOZSORAANFGWNR-UHFFFAOYSA-N 0 0 187.268 0.030 10 0 ACAERN CN(C)c1ccnc(C(N)=S)n1 307191556 345877234 /nfs/dbraw/zinc/87/72/34/345877234.db2.gz ZPNNPAIXDFPYEU-UHFFFAOYSA-N 0 0 182.252 0.177 10 0 ACAERN Cc1ncc(Cn2cnc(N)n2)o1 307192493 345877718 /nfs/dbraw/zinc/87/77/18/345877718.db2.gz BDQQTNBMVSCSIK-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN CCCc1c[nH]c(=O)n1C 307192080 345877907 /nfs/dbraw/zinc/87/79/07/345877907.db2.gz ARZPCQYXYUYEQT-UHFFFAOYSA-N 0 0 140.186 0.666 10 0 ACAERN O=C(Cn1cccn1)C1CCOCC1 307192136 345877912 /nfs/dbraw/zinc/87/79/12/345877912.db2.gz AYIFIZXCDTWZFU-UHFFFAOYSA-N 0 0 194.234 0.879 10 0 ACAERN CCc1nc(N)nc(N2CCC2)n1 307191808 345877947 /nfs/dbraw/zinc/87/79/47/345877947.db2.gz BMIZAPBJAHZHDH-UHFFFAOYSA-N 0 0 179.227 0.226 10 0 ACAERN C[C@@H]1C[C@@]2(CC(=O)N2)[C@@H]1C 307192928 345878311 /nfs/dbraw/zinc/87/83/11/345878311.db2.gz MQXWKNVXHMZXPP-ATRFCDNQSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@@H](CO)Sc1nnc(N)s1 307192829 345878361 /nfs/dbraw/zinc/87/83/61/345878361.db2.gz MLOOLLMDRKYGQM-VKHMYHEASA-N 0 0 191.281 0.593 10 0 ACAERN C[C@@H]1C[C@]2(CC(=O)N2)[C@@H]1C 307192936 345878379 /nfs/dbraw/zinc/87/83/79/345878379.db2.gz MQXWKNVXHMZXPP-JKMUOGBPSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12CC(=O)N2 307192933 345878401 /nfs/dbraw/zinc/87/84/01/345878401.db2.gz MQXWKNVXHMZXPP-GKROBHDKSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@@H]1CCNc2nc(C(N)=O)cn21 307192956 345878419 /nfs/dbraw/zinc/87/84/19/345878419.db2.gz MRRZVHLQJOWQCB-RXMQYKEDSA-N 0 0 180.211 0.359 10 0 ACAERN C[C@H]1CCNc2nc(C(N)=O)cn21 307192957 345878462 /nfs/dbraw/zinc/87/84/62/345878462.db2.gz MRRZVHLQJOWQCB-YFKPBYRVSA-N 0 0 180.211 0.359 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12CC(=O)N2 307192930 345878562 /nfs/dbraw/zinc/87/85/62/345878562.db2.gz MQXWKNVXHMZXPP-CHKWXVPMSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@H](CO)Sc1nnc(N)s1 307192828 345878566 /nfs/dbraw/zinc/87/85/66/345878566.db2.gz MLOOLLMDRKYGQM-GSVOUGTGSA-N 0 0 191.281 0.593 10 0 ACAERN COCC1(NC=O)CCC1 307193101 345879222 /nfs/dbraw/zinc/87/92/22/345879222.db2.gz NDYQHWCQXGRKKS-UHFFFAOYSA-N 0 0 143.186 0.302 10 0 ACAERN O=C1CC[C@@H](Cc2cncnc2)N1 307193566 345879281 /nfs/dbraw/zinc/87/92/81/345879281.db2.gz GMMHQWGUHBTKJP-QMMMGPOBSA-N 0 0 177.207 0.298 10 0 ACAERN O=C1CC[C@H](Cc2cncnc2)N1 307193564 345879315 /nfs/dbraw/zinc/87/93/15/345879315.db2.gz GMMHQWGUHBTKJP-MRVPVSSYSA-N 0 0 177.207 0.298 10 0 ACAERN Cc1cn(C2CN(C)C2)c(=S)[nH]1 307194404 345879962 /nfs/dbraw/zinc/87/99/62/345879962.db2.gz PLMKSAOGSXZGEE-UHFFFAOYSA-N 0 0 183.280 0.967 10 0 ACAERN CC(=O)c1c[nH]c(-c2nc[nH]n2)n1 307194666 345880522 /nfs/dbraw/zinc/88/05/22/345880522.db2.gz JTYMTUHPWJPIAR-UHFFFAOYSA-N 0 0 177.167 0.397 10 0 ACAERN Nc1cc(C(=O)N2CC=CC2)no1 307194555 345880541 /nfs/dbraw/zinc/88/05/41/345880541.db2.gz JKPQYCIUVAFCSY-UHFFFAOYSA-N 0 0 179.179 0.269 10 0 ACAERN O=C(CO)O[C@H]1CCSC1 307194494 345880610 /nfs/dbraw/zinc/88/06/10/345880610.db2.gz JAXYWJSNKMQHRT-YFKPBYRVSA-N 0 0 162.210 0.027 10 0 ACAERN O=C(CO)O[C@@H]1CCSC1 307194493 345880639 /nfs/dbraw/zinc/88/06/39/345880639.db2.gz JAXYWJSNKMQHRT-RXMQYKEDSA-N 0 0 162.210 0.027 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCOC1=O 307194803 345880689 /nfs/dbraw/zinc/88/06/89/345880689.db2.gz QEMGUMAECNNDQV-DSYKOEDSSA-N 0 0 183.207 0.074 10 0 ACAERN CNC(=S)NCC1(F)CCC1 307195256 345881260 /nfs/dbraw/zinc/88/12/60/345881260.db2.gz QYXDIVSPNOGBGS-UHFFFAOYSA-N 0 0 176.260 0.973 10 0 ACAERN C[C@H](O)CCc1cnns1 307195589 345881411 /nfs/dbraw/zinc/88/14/11/345881411.db2.gz MLGBKOWMCVMAGU-YFKPBYRVSA-N 0 0 158.226 0.852 10 0 ACAERN O=C(NCCF)c1c[nH]ccc1=O 307195153 345881415 /nfs/dbraw/zinc/88/14/15/345881415.db2.gz LICSQTPQWRAPNL-UHFFFAOYSA-N 0 0 184.170 0.487 10 0 ACAERN C[C@@H](O)CCc1cnns1 307195588 345881500 /nfs/dbraw/zinc/88/15/00/345881500.db2.gz MLGBKOWMCVMAGU-RXMQYKEDSA-N 0 0 158.226 0.852 10 0 ACAERN O=C(Cc1cnsn1)C(F)F 307196708 345881677 /nfs/dbraw/zinc/88/16/77/345881677.db2.gz PMDAZESLJQTYHD-UHFFFAOYSA-N 0 0 178.163 0.915 10 0 ACAERN CCc1ccc([C@H]2NCC(=O)N2)o1 307196545 345881682 /nfs/dbraw/zinc/88/16/82/345881682.db2.gz UCRXVYZGWTZTRN-VIFPVBQESA-N 0 0 180.207 0.560 10 0 ACAERN O=C1CNC(=O)N1CC1(F)CCC1 307196015 345881685 /nfs/dbraw/zinc/88/16/85/345881685.db2.gz SKKBQSBBMHFHJJ-UHFFFAOYSA-N 0 0 186.186 0.430 10 0 ACAERN O=C1Nc2ccncc2NC12CC2 307195960 345881731 /nfs/dbraw/zinc/88/17/31/345881731.db2.gz NPJPZJMUCVETLQ-UHFFFAOYSA-N 0 0 175.191 0.978 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)CC1OCCO1 307196512 345881808 /nfs/dbraw/zinc/88/18/08/345881808.db2.gz TZYFTWMTVZCWPI-RQJHMYQMSA-N 0 0 185.223 0.274 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)CC1OCCO1 307196510 345881986 /nfs/dbraw/zinc/88/19/86/345881986.db2.gz TZYFTWMTVZCWPI-BQBZGAKWSA-N 0 0 185.223 0.274 10 0 ACAERN Cc1cn(CC(=O)NC(N)=O)cc1C 307196028 345881996 /nfs/dbraw/zinc/88/19/96/345881996.db2.gz SLLDRAXOUWIABH-UHFFFAOYSA-N 0 0 195.222 0.300 10 0 ACAERN CCc1ccc([C@@H]2NCC(=O)N2)o1 307196544 345882001 /nfs/dbraw/zinc/88/20/01/345882001.db2.gz UCRXVYZGWTZTRN-SECBINFHSA-N 0 0 180.207 0.560 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)CC1OCCO1 307196511 345882063 /nfs/dbraw/zinc/88/20/63/345882063.db2.gz TZYFTWMTVZCWPI-NKWVEPMBSA-N 0 0 185.223 0.274 10 0 ACAERN CC1(C(=O)N2CCCC(=O)C2)CC1 307197213 345882242 /nfs/dbraw/zinc/88/22/42/345882242.db2.gz QYDLKOQJSIVPOQ-UHFFFAOYSA-N 0 0 181.235 0.978 10 0 ACAERN CC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 307197286 345882275 /nfs/dbraw/zinc/88/22/75/345882275.db2.gz VJZLYUFKGNDDJA-IWSPIJDZSA-N 0 0 169.224 0.690 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]21 307197287 345882297 /nfs/dbraw/zinc/88/22/97/345882297.db2.gz VJZLYUFKGNDDJA-YIZRAAEISA-N 0 0 169.224 0.690 10 0 ACAERN CC=CC[S@](=O)c1nc[nH]n1 307196821 345882321 /nfs/dbraw/zinc/88/23/21/345882321.db2.gz UNIPRONXBSILTA-VUDBWIFFSA-N 0 0 171.225 0.488 10 0 ACAERN Cn1nnc(C(=O)[C@]2(C)C[C@H]2F)n1 307197040 345882419 /nfs/dbraw/zinc/88/24/19/345882419.db2.gz QMFIRCRBLNMNTG-CLZZGJSISA-N 0 0 184.174 0.141 10 0 ACAERN O=C1NCCN1CCC(F)F 307196815 345882423 /nfs/dbraw/zinc/88/24/23/345882423.db2.gz UMOPZJVAUBIAOY-UHFFFAOYSA-N 0 0 164.155 0.667 10 0 ACAERN COc1cc(C(=N)N)sn1 307197364 345882460 /nfs/dbraw/zinc/88/24/60/345882460.db2.gz RGCCIEUMXAEZHL-UHFFFAOYSA-N 0 0 157.198 0.436 10 0 ACAERN CC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 307197284 345882478 /nfs/dbraw/zinc/88/24/78/345882478.db2.gz VJZLYUFKGNDDJA-DJLDLDEBSA-N 0 0 169.224 0.690 10 0 ACAERN Cn1nnc(C(=O)[C@@]2(C)C[C@H]2F)n1 307197041 345882526 /nfs/dbraw/zinc/88/25/26/345882526.db2.gz QMFIRCRBLNMNTG-FBCQKBJTSA-N 0 0 184.174 0.141 10 0 ACAERN Cn1nnc(C(=O)[C@@]2(C)C[C@@H]2F)n1 307197042 345882539 /nfs/dbraw/zinc/88/25/39/345882539.db2.gz QMFIRCRBLNMNTG-FFWSUHOLSA-N 0 0 184.174 0.141 10 0 ACAERN CC=CC[S@@](=O)c1nc[nH]n1 307196820 345882542 /nfs/dbraw/zinc/88/25/42/345882542.db2.gz UNIPRONXBSILTA-KXMPLOMGSA-N 0 0 171.225 0.488 10 0 ACAERN O=C(NC1CCC1)[C@@H]1CCO1 307197038 345882633 /nfs/dbraw/zinc/88/26/33/345882633.db2.gz QLUQAFYREJSQLF-ZETCQYMHSA-N 0 0 155.197 0.444 10 0 ACAERN O=C(NC1CCC1)[C@H]1CCO1 307197037 345882684 /nfs/dbraw/zinc/88/26/84/345882684.db2.gz QLUQAFYREJSQLF-SSDOTTSWSA-N 0 0 155.197 0.444 10 0 ACAERN CC(=O)NC(C)(C)c1nnc(C)o1 307197515 345882910 /nfs/dbraw/zinc/88/29/10/345882910.db2.gz VZGZACCURBCTHJ-UHFFFAOYSA-N 0 0 183.211 0.749 10 0 ACAERN Cc1nc(N)nc(N[C@@H]2C[C@@H]2C)n1 307198117 345883458 /nfs/dbraw/zinc/88/34/58/345883458.db2.gz ULPGXIFNXYNUJX-UJURSFKZSA-N 0 0 179.227 0.583 10 0 ACAERN Cc1nc(N)nc(N[C@H]2C[C@H]2C)n1 307198118 345883527 /nfs/dbraw/zinc/88/35/27/345883527.db2.gz ULPGXIFNXYNUJX-XINAWCOVSA-N 0 0 179.227 0.583 10 0 ACAERN Cc1nc(N)nc(N[C@@H]2C[C@H]2C)n1 307198115 345883545 /nfs/dbraw/zinc/88/35/45/345883545.db2.gz ULPGXIFNXYNUJX-INEUFUBQSA-N 0 0 179.227 0.583 10 0 ACAERN CCN1C(=O)CN[C@@]1(C)C1CC1 307198147 345883616 /nfs/dbraw/zinc/88/36/16/345883616.db2.gz XIWMLUIMSANJDH-SECBINFHSA-N 0 0 168.240 0.564 10 0 ACAERN C[C@H](/C=C/C(=O)[O-])C[NH3+] 307198272 345883630 /nfs/dbraw/zinc/88/36/30/345883630.db2.gz 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C[C@@H]1CN[C@H](c2cnn(C)n2)S1 307207229 345891341 /nfs/dbraw/zinc/89/13/41/345891341.db2.gz JIPCFTZVQHDRJS-VDTYLAMSSA-N 0 0 184.268 0.539 10 0 ACAERN C[C@H]1CN[C@H](c2cnn(C)n2)S1 307207217 345891396 /nfs/dbraw/zinc/89/13/96/345891396.db2.gz JIPCFTZVQHDRJS-FSPLSTOPSA-N 0 0 184.268 0.539 10 0 ACAERN C[C@@H]1CN[C@@H](c2cnn(C)n2)S1 307207223 345891424 /nfs/dbraw/zinc/89/14/24/345891424.db2.gz JIPCFTZVQHDRJS-IYSWYEEDSA-N 0 0 184.268 0.539 10 0 ACAERN CCNC(=O)N[C@@H]1COC(C)(C)C1 307207656 345891530 /nfs/dbraw/zinc/89/15/30/345891530.db2.gz JNVXVHCKBGMAGP-ZETCQYMHSA-N 0 0 186.255 0.873 10 0 ACAERN CNc1cnc(-c2cn(C)nn2)cn1 307208714 345891785 /nfs/dbraw/zinc/89/17/85/345891785.db2.gz KLJKQPGAUJONON-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN C[C@H](O)[C@@H](C)n1cc[nH]c1=O 307207950 345891803 /nfs/dbraw/zinc/89/18/03/345891803.db2.gz JVVWHYQCQRQPAN-RITPCOANSA-N 0 0 156.185 0.118 10 0 ACAERN O[C@H](c1ccc[nH]1)[C@@H]1[C@H]2COC[C@H]21 307207936 345891809 /nfs/dbraw/zinc/89/18/09/345891809.db2.gz 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345892195 /nfs/dbraw/zinc/89/21/95/345892195.db2.gz NQNNHBIJGFRYFF-ZCFIWIBFSA-N 0 0 192.284 0.181 10 0 ACAERN c1c[nH]c(CN2CCCCN2)n1 307208061 345892237 /nfs/dbraw/zinc/89/22/37/345892237.db2.gz JCODTJVHSPRIKV-UHFFFAOYSA-N 0 0 166.228 0.510 10 0 ACAERN Cc1cc2ncnc(NCCO)c2[nH]1 307209806 345892569 /nfs/dbraw/zinc/89/25/69/345892569.db2.gz PNRMSBBIVMPSKQ-UHFFFAOYSA-N 0 0 192.222 0.671 10 0 ACAERN CC1(C)C[C@@H]1[C@](C)(O)C(N)=O 307209084 345892593 /nfs/dbraw/zinc/89/25/93/345892593.db2.gz KYJNJZYBLRRPEI-XNCJUZBTSA-N 0 0 157.213 0.269 10 0 ACAERN CC(C)[C@@H](C)N1C(=O)N[C@@H](C)C1=O 307209796 345892597 /nfs/dbraw/zinc/89/25/97/345892597.db2.gz PNBRFHPOBJROHN-NKWVEPMBSA-N 0 0 184.239 0.971 10 0 ACAERN CC1(C)C[C@H]1[C@@](C)(O)C(N)=O 307209083 345892611 /nfs/dbraw/zinc/89/26/11/345892611.db2.gz KYJNJZYBLRRPEI-SVGQVSJJSA-N 0 0 157.213 0.269 10 0 ACAERN CC1(C)C[C@@H]1[C@@](C)(O)C(N)=O 307209086 345892713 /nfs/dbraw/zinc/89/27/13/345892713.db2.gz KYJNJZYBLRRPEI-YLWLKBPMSA-N 0 0 157.213 0.269 10 0 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/nfs/dbraw/zinc/89/43/07/345894307.db2.gz NKDGCBAEDLEQME-RQJHMYQMSA-N 0 0 127.187 0.921 10 0 ACAERN C=C(Cl)C(=O)N[C@@H]1CCOC1 307210953 345894311 /nfs/dbraw/zinc/89/43/11/345894311.db2.gz NGSGDHIPOOPUPO-ZCFIWIBFSA-N 0 0 175.615 0.644 10 0 ACAERN C=C(Cl)C(=O)N[C@H]1CCOC1 307210952 345894319 /nfs/dbraw/zinc/89/43/19/345894319.db2.gz NGSGDHIPOOPUPO-LURJTMIESA-N 0 0 175.615 0.644 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)C1(O)CCC1 307211462 345894554 /nfs/dbraw/zinc/89/45/54/345894554.db2.gz SRLVBMSRQDOVCZ-YUMQZZPRSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1CC[C@H](CN2CCC(=O)C2)O1 307211775 345894597 /nfs/dbraw/zinc/89/45/97/345894597.db2.gz NYTWYIGKKLSXDC-PSASIEDQSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1CC[C@@H](CN2CCC(=O)C2)O1 307211777 345894649 /nfs/dbraw/zinc/89/46/49/345894649.db2.gz NYTWYIGKKLSXDC-SCZZXKLOSA-N 0 0 183.251 0.829 10 0 ACAERN NC(=O)N1CCC2(CCO2)CC1 307211875 345894673 /nfs/dbraw/zinc/89/46/73/345894673.db2.gz UKEPHSPAHKCAHW-UHFFFAOYSA-N 0 0 170.212 0.320 10 0 ACAERN 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160.217 0.075 10 0 ACAERN CC[C@@H](NC(=O)NC)[C@H](C)O 307220084 345900368 /nfs/dbraw/zinc/90/03/68/345900368.db2.gz HQDWKDYJPSRIMN-NTSWFWBYSA-N 0 0 160.217 0.075 10 0 ACAERN Cn1ncnc1-c1cnc(C=O)s1 307221225 345900713 /nfs/dbraw/zinc/90/07/13/345900713.db2.gz IOUWGYCWAWDJMX-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN CC(C)[C@H](C)[N@@H+]1CCNC(=O)C1 307221731 345900837 /nfs/dbraw/zinc/90/08/37/345900837.db2.gz QBVNWZCFGHYQFL-QMMMGPOBSA-N 0 0 170.256 0.463 10 0 ACAERN CC(C)[C@@H](C)[N@@H+]1CCNC(=O)C1 307221729 345900930 /nfs/dbraw/zinc/90/09/30/345900930.db2.gz QBVNWZCFGHYQFL-MRVPVSSYSA-N 0 0 170.256 0.463 10 0 ACAERN O=C(NC1=NCCS1)C1=CCC1 307222745 345901737 /nfs/dbraw/zinc/90/17/37/345901737.db2.gz RBMPDTXZUKJKDK-UHFFFAOYSA-N 0 0 182.248 0.926 10 0 ACAERN C[C@]1(C(=O)N2CCCO2)CCOC1 307224708 345902744 /nfs/dbraw/zinc/90/27/44/345902744.db2.gz SVDZYAFDESNVPA-VIFPVBQESA-N 0 0 185.223 0.577 10 0 ACAERN Cc1cnc(N[C@@H]2C[C@H]2CO)nc1 307224959 345902777 /nfs/dbraw/zinc/90/27/77/345902777.db2.gz 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/nfs/dbraw/zinc/90/35/82/345903582.db2.gz UOCIBLLXNNMZHU-NKWVEPMBSA-N 0 0 154.213 0.714 10 0 ACAERN CSCc1nc2[nH]onc-2c(=O)n1 307225393 345903614 /nfs/dbraw/zinc/90/36/14/345903614.db2.gz CWVXJASXVFIDCD-UHFFFAOYSA-N 0 0 198.207 0.581 10 0 ACAERN CCn1ccc(OC)nc1=O 307225795 345903618 /nfs/dbraw/zinc/90/36/18/345903618.db2.gz DTBUTXZKTGXGCV-UHFFFAOYSA-N 0 0 154.169 0.272 10 0 ACAERN COCCN1CCCNC1=S 307226423 345903987 /nfs/dbraw/zinc/90/39/87/345903987.db2.gz FVWCCIGPQWJPEH-UHFFFAOYSA-N 0 0 174.269 0.624 10 0 ACAERN CC(C)[C@@H](C)N1C(=O)CNC1=S 307226924 345904110 /nfs/dbraw/zinc/90/41/10/345904110.db2.gz VYRGMWDCJNGRIF-ZCFIWIBFSA-N 0 0 186.280 0.748 10 0 ACAERN CCn1ncnc1C(=O)C(C)(C)O 307226116 345904177 /nfs/dbraw/zinc/90/41/77/345904177.db2.gz AIOCWOLKEWEYCP-UHFFFAOYSA-N 0 0 183.211 0.252 10 0 ACAERN C[C@@H]1C[C@]2(COC(N)=N2)[C@@H](C)O1 307227391 345904513 /nfs/dbraw/zinc/90/45/13/345904513.db2.gz WNVSAWFPCREZBG-JKMUOGBPSA-N 0 0 170.212 0.267 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1cncn1C 307226957 345904579 /nfs/dbraw/zinc/90/45/79/345904579.db2.gz WBFPXOZQGXOPPL-RNFRBKRXSA-N 0 0 179.223 0.270 10 0 ACAERN OC[C@H](NO)c1ccc(F)cc1 307227082 345904602 /nfs/dbraw/zinc/90/46/02/345904602.db2.gz CRFSDTFWDQYJSF-QMMMGPOBSA-N 0 0 171.171 0.838 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1ccnn1C 307227067 345904624 /nfs/dbraw/zinc/90/46/24/345904624.db2.gz COYFNJQFKNSBSK-RQJHMYQMSA-N 0 0 179.223 0.270 10 0 ACAERN Cc1ocnc1CNC=O 307227293 345904630 /nfs/dbraw/zinc/90/46/30/345904630.db2.gz CWMWSJFOQRZWPZ-UHFFFAOYSA-N 0 0 140.142 0.229 10 0 ACAERN C[C@@H]1C[C@@]2(COC(N)=N2)[C@@H](C)O1 307227364 345904649 /nfs/dbraw/zinc/90/46/49/345904649.db2.gz WNVSAWFPCREZBG-ATRFCDNQSA-N 0 0 170.212 0.267 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1ccnn1C 307227065 345904653 /nfs/dbraw/zinc/90/46/53/345904653.db2.gz COYFNJQFKNSBSK-NKWVEPMBSA-N 0 0 179.223 0.270 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12COC(N)=N2 307227375 345904668 /nfs/dbraw/zinc/90/46/68/345904668.db2.gz WNVSAWFPCREZBG-CHKWXVPMSA-N 0 0 170.212 0.267 10 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/nfs/dbraw/zinc/90/52/46/345905246.db2.gz GZRMYWFEOWOSIG-UHFFFAOYSA-N 0 0 199.597 0.461 10 0 ACAERN NC(=O)NC(=O)c1sccc1F 307228011 345905357 /nfs/dbraw/zinc/90/53/57/345905357.db2.gz GVQJZWPOIXQTMS-UHFFFAOYSA-N 0 0 188.183 0.696 10 0 ACAERN CC1(CCNN)CC1 307227818 345905470 /nfs/dbraw/zinc/90/54/70/345905470.db2.gz GCKHRCDILXLAPP-UHFFFAOYSA-N 0 0 114.192 0.640 10 0 ACAERN Cc1nc(-c2noc(C=O)n2)co1 307228928 345905793 /nfs/dbraw/zinc/90/57/93/345905793.db2.gz KGOVGWZMDSLKLX-UHFFFAOYSA-N 0 0 179.135 0.846 10 0 ACAERN C[C@H]1OCCN[C@@H]1c1ncno1 307228549 345905808 /nfs/dbraw/zinc/90/58/08/345905808.db2.gz IVRIJZBNUMMQJU-RITPCOANSA-N 0 0 169.184 0.119 10 0 ACAERN Cc1ncc(CN2CN=NC2=S)o1 307228502 345905817 /nfs/dbraw/zinc/90/58/17/345905817.db2.gz IKPNDMDKFBVPEO-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN C[C@H]1OCCN[C@H]1c1ncno1 307228548 345905838 /nfs/dbraw/zinc/90/58/38/345905838.db2.gz IVRIJZBNUMMQJU-PHDIDXHHSA-N 0 0 169.184 0.119 10 0 ACAERN C[C@@H]1OCCN[C@H]1c1ncno1 307228547 345905898 /nfs/dbraw/zinc/90/58/98/345905898.db2.gz IVRIJZBNUMMQJU-NTSWFWBYSA-N 0 0 169.184 0.119 10 0 ACAERN COc1nc(CNN)cs1 307228443 345905984 /nfs/dbraw/zinc/90/59/84/345905984.db2.gz IGXNRKKDPWHXRU-UHFFFAOYSA-N 0 0 159.214 0.115 10 0 ACAERN C[C@@H]1OCCN[C@@H]1c1ncno1 307228550 345906052 /nfs/dbraw/zinc/90/60/52/345906052.db2.gz IVRIJZBNUMMQJU-WDSKDSINSA-N 0 0 169.184 0.119 10 0 ACAERN CSCCC(=O)N1CC1 307228435 345906087 /nfs/dbraw/zinc/90/60/87/345906087.db2.gz IFOOTPLVYMACHH-UHFFFAOYSA-N 0 0 145.227 0.582 10 0 ACAERN C[C@H]1C[C@@H]1CN1C(=O)N[C@H](C)C1=O 307229690 345906282 /nfs/dbraw/zinc/90/62/82/345906282.db2.gz AIZZEYFGGIJEOE-RRKCRQDMSA-N 0 0 182.223 0.583 10 0 ACAERN CC1(C)CC[C@]12CNC(=O)CO2 307229403 345906340 /nfs/dbraw/zinc/90/63/40/345906340.db2.gz ZQCDCFQXUDBPRM-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN C[C@H]1NC(=O)N(C[C@@H]2C[C@H]2C)C1=O 307229686 345906345 /nfs/dbraw/zinc/90/63/45/345906345.db2.gz AIZZEYFGGIJEOE-QYNIQEEDSA-N 0 0 182.223 0.583 10 0 ACAERN C[C@H]1NC(=O)N(C[C@H]2C[C@H]2C)C1=O 307229682 345906360 /nfs/dbraw/zinc/90/63/60/345906360.db2.gz AIZZEYFGGIJEOE-FSDSQADBSA-N 0 0 182.223 0.583 10 0 ACAERN C=C(Cl)C(=O)NCCF 307229299 345906446 /nfs/dbraw/zinc/90/64/46/345906446.db2.gz LWYOGPJHZLLXKR-UHFFFAOYSA-N 0 0 151.568 0.825 10 0 ACAERN Cc1cc(C)c(CNC(N)=O)cn1 307229483 345906530 /nfs/dbraw/zinc/90/65/30/345906530.db2.gz MPIOYCCJDQWOKM-UHFFFAOYSA-N 0 0 179.223 0.867 10 0 ACAERN CN1CC(Nc2cccnc2N)C1 307229542 345906565 /nfs/dbraw/zinc/90/65/65/345906565.db2.gz ZUFJXNLAQXEPLD-UHFFFAOYSA-N 0 0 178.239 0.390 10 0 ACAERN CC1(C)CC[C@@]12CNC(=O)CO2 307229402 345906577 /nfs/dbraw/zinc/90/65/77/345906577.db2.gz ZQCDCFQXUDBPRM-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN O=c1ccnc(CN2CCC2)[nH]1 307229614 345906579 /nfs/dbraw/zinc/90/65/79/345906579.db2.gz BBVRXUHHXDYCON-UHFFFAOYSA-N 0 0 165.196 0.388 10 0 ACAERN C[C@H]1C[C@H]1CN1C(=O)N[C@H](C)C1=O 307229693 345906597 /nfs/dbraw/zinc/90/65/97/345906597.db2.gz AIZZEYFGGIJEOE-XVMARJQXSA-N 0 0 182.223 0.583 10 0 ACAERN CO[C@H]1COCC[C@H]1n1cc[nH]c1=O 307230130 345906672 /nfs/dbraw/zinc/90/66/72/345906672.db2.gz CXXSQLLPMBBTEC-SFYZADRCSA-N 0 0 198.222 0.153 10 0 ACAERN CO[C@@H]1COCC[C@@H]1n1cc[nH]c1=O 307230126 345906783 /nfs/dbraw/zinc/90/67/83/345906783.db2.gz CXXSQLLPMBBTEC-JGVFFNPUSA-N 0 0 198.222 0.153 10 0 ACAERN CC[C@H]1CCN1Cc1cnnn1C 307230155 345906995 /nfs/dbraw/zinc/90/69/95/345906995.db2.gz AMHMPWQCCDONCW-QMMMGPOBSA-N 0 0 180.255 0.799 10 0 ACAERN C[C@H](N1CCNCC1=O)C(C)(F)F 307230181 345907009 /nfs/dbraw/zinc/90/70/09/345907009.db2.gz BRIQRQZSXVRPPL-LURJTMIESA-N 0 0 192.209 0.462 10 0 ACAERN C[C@@H](N1CCNCC1=O)C(C)(F)F 307230182 345907118 /nfs/dbraw/zinc/90/71/18/345907118.db2.gz BRIQRQZSXVRPPL-ZCFIWIBFSA-N 0 0 192.209 0.462 10 0 ACAERN CC[C@@H]1CCN1Cc1cnnn1C 307230150 345907168 /nfs/dbraw/zinc/90/71/68/345907168.db2.gz AMHMPWQCCDONCW-MRVPVSSYSA-N 0 0 180.255 0.799 10 0 ACAERN CO[C@@H]1COCC[C@H]1n1cc[nH]c1=O 307230122 345907330 /nfs/dbraw/zinc/90/73/30/345907330.db2.gz CXXSQLLPMBBTEC-HTQZYQBOSA-N 0 0 198.222 0.153 10 0 ACAERN Cc1nc(N)sc1C(=O)N1CCC1 307230773 345907865 /nfs/dbraw/zinc/90/78/65/345907865.db2.gz BGEDJSRWXHLUFF-UHFFFAOYSA-N 0 0 197.263 0.880 10 0 ACAERN CNC(=O)/C=C/c1ccn(C)c1 307231061 345908375 /nfs/dbraw/zinc/90/83/75/345908375.db2.gz BWKZXCAHAUMFQA-ONEGZZNKSA-N 0 0 164.208 0.784 10 0 ACAERN Cn1cc(N)c(N2C[C@H]3C[C@H]3C2)n1 307231038 345908477 /nfs/dbraw/zinc/90/84/77/345908477.db2.gz BUAFKZJKWUEGKT-KNVOCYPGSA-N 0 0 178.239 0.458 10 0 ACAERN CC1(C)SC[C@H]1n1nnnc1N 307232316 345908955 /nfs/dbraw/zinc/90/89/55/345908955.db2.gz CPRSBNSTGSNIDR-SCSAIBSYSA-N 0 0 185.256 0.322 10 0 ACAERN C[C@@H]1CC[C@]12C[NH2+]C[C@@H]2C(=O)[O-] 307232225 345909066 /nfs/dbraw/zinc/90/90/66/345909066.db2.gz BXCSBUHSRSFXIV-BHNWBGBOSA-N 0 0 169.224 0.707 10 0 ACAERN CC(C)C[C@@H](O)c1nncn1C 307231938 345909068 /nfs/dbraw/zinc/90/90/68/345909068.db2.gz DLSKZMYHRUOOQE-SSDOTTSWSA-N 0 0 169.228 0.895 10 0 ACAERN C[C@@H]1CC[C@@]12C[NH2+]C[C@H]2C(=O)[O-] 307232228 345909081 /nfs/dbraw/zinc/90/90/81/345909081.db2.gz BXCSBUHSRSFXIV-BKPPORCPSA-N 0 0 169.224 0.707 10 0 ACAERN c1ncc(C2=NCCN2)s1 307232102 345909102 /nfs/dbraw/zinc/90/91/02/345909102.db2.gz BSQSLAZXZZTLHZ-UHFFFAOYSA-N 0 0 153.210 0.493 10 0 ACAERN C[C@@H]1CC[C@@]12C[NH2+]C[C@@H]2C(=O)[O-] 307232232 345909123 /nfs/dbraw/zinc/90/91/23/345909123.db2.gz BXCSBUHSRSFXIV-ZXFLCMHBSA-N 0 0 169.224 0.707 10 0 ACAERN CC1(C)SC[C@@H]1n1nnnc1N 307232315 345909129 /nfs/dbraw/zinc/90/91/29/345909129.db2.gz CPRSBNSTGSNIDR-BYPYZUCNSA-N 0 0 185.256 0.322 10 0 ACAERN CC(C)C[C@H](O)c1nncn1C 307231940 345909156 /nfs/dbraw/zinc/90/91/56/345909156.db2.gz DLSKZMYHRUOOQE-ZETCQYMHSA-N 0 0 169.228 0.895 10 0 ACAERN Cc1nnc(NCCF)nc1C 307232157 345909182 /nfs/dbraw/zinc/90/91/82/345909182.db2.gz CBZMHTSONWINCA-UHFFFAOYSA-N 0 0 170.191 0.870 10 0 ACAERN C[C@@H]1CC[C@]12C[NH2+]C[C@H]2C(=O)[O-] 307232230 345909193 /nfs/dbraw/zinc/90/91/93/345909193.db2.gz BXCSBUHSRSFXIV-FJXKBIBVSA-N 0 0 169.224 0.707 10 0 ACAERN CC(C)C[C@@](C)(O)c1nnn(C)n1 307232778 345909766 /nfs/dbraw/zinc/90/97/66/345909766.db2.gz DUUBPJBJYRYTGS-MRVPVSSYSA-N 0 0 184.243 0.464 10 0 ACAERN CNc1nc(-c2cncnc2)no1 307232428 345909829 /nfs/dbraw/zinc/90/98/29/345909829.db2.gz OYGUBOGOWRQNTM-UHFFFAOYSA-N 0 0 177.167 0.568 10 0 ACAERN CC(C)(C)Oc1ccnc(C(=N)N)n1 307232683 345909858 /nfs/dbraw/zinc/90/98/58/345909858.db2.gz CTYCSAJGLDQHSJ-UHFFFAOYSA-N 0 0 194.238 0.938 10 0 ACAERN C/C=C/CNC(=O)NC 307233584 345910151 /nfs/dbraw/zinc/91/01/51/345910151.db2.gz FATLDUJPIQKYGF-ONEGZZNKSA-N 0 0 128.175 0.492 10 0 ACAERN C[C@@H]1SCC[C@H]1n1cnc(N)n1 307233324 345910179 /nfs/dbraw/zinc/91/01/79/345910179.db2.gz CNOZZLIKIQPCFT-NTSWFWBYSA-N 0 0 184.268 0.927 10 0 ACAERN C[C@H]1SCC[C@H]1n1cnc(N)n1 307233325 345910255 /nfs/dbraw/zinc/91/02/55/345910255.db2.gz CNOZZLIKIQPCFT-PHDIDXHHSA-N 0 0 184.268 0.927 10 0 ACAERN CC1(C(=O)[O-])C[NH+]([C@H]2CCOC2)C1 307233318 345910276 /nfs/dbraw/zinc/91/02/76/345910276.db2.gz CMZMUDKNBKHGFG-ZETCQYMHSA-N 0 0 185.223 0.182 10 0 ACAERN C[C@H]1SCC[C@@H]1n1cnc(N)n1 307233326 345910331 /nfs/dbraw/zinc/91/03/31/345910331.db2.gz CNOZZLIKIQPCFT-RITPCOANSA-N 0 0 184.268 0.927 10 0 ACAERN CC1(C(=O)[O-])C[NH+]([C@@H]2CCOC2)C1 307233317 345910458 /nfs/dbraw/zinc/91/04/58/345910458.db2.gz CMZMUDKNBKHGFG-SSDOTTSWSA-N 0 0 185.223 0.182 10 0 ACAERN C[C@@H]1SCC[C@@H]1n1cnc(N)n1 307233327 345910463 /nfs/dbraw/zinc/91/04/63/345910463.db2.gz CNOZZLIKIQPCFT-WDSKDSINSA-N 0 0 184.268 0.927 10 0 ACAERN C/C=C/CNc1cnnn1C 307233526 345910485 /nfs/dbraw/zinc/91/04/85/345910485.db2.gz DXEZQRLHIRBMQS-ONEGZZNKSA-N 0 0 152.201 0.803 10 0 ACAERN CONC(=O)N1C[C@H](O)CC[C@H]1C 307233636 345910562 /nfs/dbraw/zinc/91/05/62/345910562.db2.gz FCPWXCKJZWGQII-RNFRBKRXSA-N 0 0 188.227 0.103 10 0 ACAERN Cc1noc(NCc2cn[nH]n2)n1 307234257 345910829 /nfs/dbraw/zinc/91/08/29/345910829.db2.gz RNFKXYJMYASSNE-UHFFFAOYSA-N 0 0 180.171 0.108 10 0 ACAERN OCc1n[nH]c(CN2CCCCC2)n1 307233685 345910973 /nfs/dbraw/zinc/91/09/73/345910973.db2.gz QPMAALHUVKNVNP-UHFFFAOYSA-N 0 0 196.254 0.283 10 0 ACAERN Cc1nc(C2(N)CSC2)no1 307233989 345911031 /nfs/dbraw/zinc/91/10/31/345911031.db2.gz CTICMVOCSUHTRM-UHFFFAOYSA-N 0 0 171.225 0.279 10 0 ACAERN CCC1(c2nnc(N)n2N)CC1 307234037 345911125 /nfs/dbraw/zinc/91/11/25/345911125.db2.gz CUUYYEWAYYDALN-UHFFFAOYSA-N 0 0 167.216 0.016 10 0 ACAERN NC(=O)c1cc(Cl)ns1 307233810 345911133 /nfs/dbraw/zinc/91/11/33/345911133.db2.gz DASNGKFBMMEQPF-UHFFFAOYSA-N 0 0 162.601 0.895 10 0 ACAERN NC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(F)(F)F 307234856 345911416 /nfs/dbraw/zinc/91/14/16/345911416.db2.gz FIMIGSXOEGOHJR-SCDXWVJYSA-N 0 0 194.156 0.805 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CC[C@@H]2C[C@@H]21 307234475 345911454 /nfs/dbraw/zinc/91/14/54/345911454.db2.gz FHZQQDASSWJXLV-DSYKOEDSSA-N 0 0 155.197 0.459 10 0 ACAERN Cc1c([C@H]2[C@@H]3COC[C@@H]32)noc1N 307235104 345911522 /nfs/dbraw/zinc/91/15/22/345911522.db2.gz MXGVTUHVVVDJSA-ZMONIFLSSA-N 0 0 180.207 0.925 10 0 ACAERN CCCN1C(=O)N=C(N)C12CSC2 307234826 345911675 /nfs/dbraw/zinc/91/16/75/345911675.db2.gz FCEHBMHPNXCPQM-UHFFFAOYSA-N 0 0 199.279 0.675 10 0 ACAERN Cn1cc([C@H](N)c2ccsn2)cn1 307235160 345911683 /nfs/dbraw/zinc/91/16/83/345911683.db2.gz FNIPWDMEFWBUSF-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cc(Cl)c(CNC(N)=O)n1 307234483 345911710 /nfs/dbraw/zinc/91/17/10/345911710.db2.gz MKFDOODCHJIRKJ-UHFFFAOYSA-N 0 0 188.618 0.242 10 0 ACAERN Cn1cc([C@@H](N)c2ccsn2)cn1 307235158 345911777 /nfs/dbraw/zinc/91/17/77/345911777.db2.gz FNIPWDMEFWBUSF-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN O=C([O-])C[NH2+][C@H]1CC[C@@H]2C[C@H]12 307234477 345911782 /nfs/dbraw/zinc/91/17/82/345911782.db2.gz FHZQQDASSWJXLV-VQVTYTSYSA-N 0 0 155.197 0.459 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1N1CCC(=O)C1=O 307235641 345911903 /nfs/dbraw/zinc/91/19/03/345911903.db2.gz NAXZHACECDSHLV-GJMOJQLCSA-N 0 0 181.235 0.832 10 0 ACAERN Cn1nnc(-c2ccc(N)cc2F)n1 307235166 345911914 /nfs/dbraw/zinc/91/19/14/345911914.db2.gz FOKPAKBFVMUHFN-UHFFFAOYSA-N 0 0 193.185 0.598 10 0 ACAERN COC[C@@H]1NC(=O)C12CCCC2 307235558 345912008 /nfs/dbraw/zinc/91/20/08/345912008.db2.gz GBIRRFRDKHLQRC-ZETCQYMHSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1C[C@H](N2CCC(=O)C2=O)[C@@H]1C 307235642 345912105 /nfs/dbraw/zinc/91/21/05/345912105.db2.gz NAXZHACECDSHLV-PRJMDXOYSA-N 0 0 181.235 0.832 10 0 ACAERN C[C@@H]1C[C@@H](N2CCC(=O)C2=O)[C@@H]1C 307235638 345912107 /nfs/dbraw/zinc/91/21/07/345912107.db2.gz NAXZHACECDSHLV-BWZBUEFSSA-N 0 0 181.235 0.832 10 0 ACAERN C[C@@H]1[C@@H](N2CCC(=O)C2=O)C[C@H]1C 307235640 345912152 /nfs/dbraw/zinc/91/21/52/345912152.db2.gz NAXZHACECDSHLV-CSMHCCOUSA-N 0 0 181.235 0.832 10 0 ACAERN Cc1nnsc1CN1CCNC1=O 307235712 345912176 /nfs/dbraw/zinc/91/21/76/345912176.db2.gz NFBBQKQQENPSJO-UHFFFAOYSA-N 0 0 198.251 0.372 10 0 ACAERN COC[C@H]1NC(=O)C12CCCC2 307235557 345912190 /nfs/dbraw/zinc/91/21/90/345912190.db2.gz GBIRRFRDKHLQRC-SSDOTTSWSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@]1([C@H]2CCOC2)CC[C@H](CO)O1 307236282 345912482 /nfs/dbraw/zinc/91/24/82/345912482.db2.gz VCCVVOMNJFHOOH-IVZWLZJFSA-N 0 0 186.251 0.953 10 0 ACAERN C[C@]1([C@H]2CCOC2)CC[C@@H](CO)O1 307236284 345912498 /nfs/dbraw/zinc/91/24/98/345912498.db2.gz VCCVVOMNJFHOOH-LPEHRKFASA-N 0 0 186.251 0.953 10 0 ACAERN Nc1nc(N)nc(SC2CC2)n1 307236313 345912523 /nfs/dbraw/zinc/91/25/23/345912523.db2.gz VHYHXINGYHPVPG-UHFFFAOYSA-N 0 0 183.240 0.291 10 0 ACAERN C[C@]1([C@@H]2CCOC2)CC[C@H](CO)O1 307236285 345912548 /nfs/dbraw/zinc/91/25/48/345912548.db2.gz VCCVVOMNJFHOOH-OPRDCNLKSA-N 0 0 186.251 0.953 10 0 ACAERN O=C1N[C@H]([C@H]2CCOC2)[C@H]1C1CC1 307236228 345912578 /nfs/dbraw/zinc/91/25/78/345912578.db2.gz NLESEZKNYOUPKG-DJLDLDEBSA-N 0 0 181.235 0.548 10 0 ACAERN O=C1N[C@H]([C@H]2CCOC2)[C@@H]1C1CC1 307236231 345912581 /nfs/dbraw/zinc/91/25/81/345912581.db2.gz NLESEZKNYOUPKG-XHNCKOQMSA-N 0 0 181.235 0.548 10 0 ACAERN O=C1N[C@H]([C@@H]2CCOC2)[C@H]1C1CC1 307236230 345912657 /nfs/dbraw/zinc/91/26/57/345912657.db2.gz NLESEZKNYOUPKG-IWSPIJDZSA-N 0 0 181.235 0.548 10 0 ACAERN C[C@]1([C@@H]2CCOC2)CC[C@@H](CO)O1 307236283 345912673 /nfs/dbraw/zinc/91/26/73/345912673.db2.gz VCCVVOMNJFHOOH-KXUCPTDWSA-N 0 0 186.251 0.953 10 0 ACAERN Nc1cc([C@@H]2[C@H]3COC[C@H]32)on1 307236949 345912968 /nfs/dbraw/zinc/91/29/68/345912968.db2.gz OEIMTHLBCRJNLG-FBMACHJBSA-N 0 0 166.180 0.617 10 0 ACAERN CC(C)[C@@]1(C)C[C@@H]1n1nnnc1N 307236809 345913005 /nfs/dbraw/zinc/91/30/05/345913005.db2.gz WEQZPAIFUVTMJD-POYBYMJQSA-N 0 0 181.243 0.862 10 0 ACAERN C[C@@H]1C[N@@H+](C[C@H](O)C(=O)[O-])C[C@@H]1C 307237205 345913024 /nfs/dbraw/zinc/91/30/24/345913024.db2.gz WMMRVESPHUZGEL-RNJXMRFFSA-N 0 0 187.239 0.020 10 0 ACAERN CC(C)[C@]1(C)C[C@@H]1n1nnnc1N 307236812 345913046 /nfs/dbraw/zinc/91/30/46/345913046.db2.gz WEQZPAIFUVTMJD-XPUUQOCRSA-N 0 0 181.243 0.862 10 0 ACAERN CC(=O)CC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C 307237142 345913055 /nfs/dbraw/zinc/91/30/55/345913055.db2.gz GQKCNLIJLDOOJE-HRDYMLBCSA-N 0 0 199.250 0.648 10 0 ACAERN CC(=O)CC(=O)N[C@@H]1C[C@H](C)O[C@H]1C 307237146 345913084 /nfs/dbraw/zinc/91/30/84/345913084.db2.gz GQKCNLIJLDOOJE-XHNCKOQMSA-N 0 0 199.250 0.648 10 0 ACAERN CC(C)[C@@]1(C)C[C@H]1n1nnnc1N 307236808 345913093 /nfs/dbraw/zinc/91/30/93/345913093.db2.gz WEQZPAIFUVTMJD-HTRCEHHLSA-N 0 0 181.243 0.862 10 0 ACAERN [NH3+]Cc1nccnc1C(F)(F)F 307236770 345913096 /nfs/dbraw/zinc/91/30/96/345913096.db2.gz VYFFMGVFXVBJPX-UHFFFAOYSA-N 0 0 177.129 0.954 10 0 ACAERN CC(=O)CC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C 307237140 345913118 /nfs/dbraw/zinc/91/31/18/345913118.db2.gz GQKCNLIJLDOOJE-DJLDLDEBSA-N 0 0 199.250 0.648 10 0 ACAERN C[C@@H]1C[NH+](C[C@H](O)C(=O)[O-])C[C@H]1C 307237204 345913121 /nfs/dbraw/zinc/91/31/21/345913121.db2.gz WMMRVESPHUZGEL-PRJMDXOYSA-N 0 0 187.239 0.020 10 0 ACAERN C[C@@H]1C[NH+](C[C@@H](O)C(=O)[O-])C[C@H]1C 307237202 345913145 /nfs/dbraw/zinc/91/31/45/345913145.db2.gz WMMRVESPHUZGEL-BWZBUEFSSA-N 0 0 187.239 0.020 10 0 ACAERN COCC(C)(C)CNC=O 307236846 345913175 /nfs/dbraw/zinc/91/31/75/345913175.db2.gz WIBPENYBABBZKA-UHFFFAOYSA-N 0 0 145.202 0.405 10 0 ACAERN CC(=O)CC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C 307237144 345913212 /nfs/dbraw/zinc/91/32/12/345913212.db2.gz GQKCNLIJLDOOJE-IWSPIJDZSA-N 0 0 199.250 0.648 10 0 ACAERN C[C@@H]1C[N@@H+](C[C@@H](O)C(=O)[O-])C[C@@H]1C 307237203 345913214 /nfs/dbraw/zinc/91/32/14/345913214.db2.gz WMMRVESPHUZGEL-GJMOJQLCSA-N 0 0 187.239 0.020 10 0 ACAERN COCC(=O)C(C)(F)F 307237718 345913527 /nfs/dbraw/zinc/91/35/27/345913527.db2.gz FGNWZZLJYPDZFW-UHFFFAOYSA-N 0 0 138.113 0.857 10 0 ACAERN N[C@H](Cc1csnn1)C(F)(F)F 307237470 345913677 /nfs/dbraw/zinc/91/36/77/345913677.db2.gz XOXFZEIGIHNNHV-SCSAIBSYSA-N 0 0 197.185 0.970 10 0 ACAERN Cc1nnc(-c2cnc(N)s2)n1C 307237873 345913693 /nfs/dbraw/zinc/91/36/93/345913693.db2.gz XWETVIJRLGXLLO-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN N[C@@H](Cc1csnn1)C(F)(F)F 307237469 345913750 /nfs/dbraw/zinc/91/37/50/345913750.db2.gz XOXFZEIGIHNNHV-BYPYZUCNSA-N 0 0 197.185 0.970 10 0 ACAERN O=c1cnccn1Cc1ncc[nH]1 307237793 345913785 /nfs/dbraw/zinc/91/37/85/345913785.db2.gz FJNNNSKPINEBAP-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN COc1ccncc1[C@@H](O)C(C)(C)O 307237951 345914098 /nfs/dbraw/zinc/91/40/98/345914098.db2.gz YLKUEELXKNYGDQ-SECBINFHSA-N 0 0 197.234 0.895 10 0 ACAERN Cn1cnnc1-c1cnc(N)s1 307238061 345914187 /nfs/dbraw/zinc/91/41/87/345914187.db2.gz HALSDRPDEAJLNC-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN COc1ccncc1[C@H](O)C(C)(C)O 307237952 345914251 /nfs/dbraw/zinc/91/42/51/345914251.db2.gz YLKUEELXKNYGDQ-VIFPVBQESA-N 0 0 197.234 0.895 10 0 ACAERN CCn1[n-]c(=O)c(C)c(C)c1=O 307238404 345914351 /nfs/dbraw/zinc/91/43/51/345914351.db2.gz OSWJOGDRXIBKOL-UHFFFAOYSA-N 0 0 168.196 0.173 10 0 ACAERN C[C@]1(C2N=NC(=S)N2N)C[C@@H]1F 307238824 345914582 /nfs/dbraw/zinc/91/45/82/345914582.db2.gz ZVGVTJNWBQZRIP-DZSWIPIPSA-N 0 0 188.231 0.280 10 0 ACAERN C[C@@]1(C2N=NC(=S)N2N)C[C@H]1F 307238809 345914588 /nfs/dbraw/zinc/91/45/88/345914588.db2.gz ZVGVTJNWBQZRIP-AWFVSMACSA-N 0 0 188.231 0.280 10 0 ACAERN Cn1cnc(C(=O)c2ccc[nH]2)c1 307239167 345914598 /nfs/dbraw/zinc/91/45/98/345914598.db2.gz GBCLXCSUBQJIJK-UHFFFAOYSA-N 0 0 175.191 0.979 10 0 ACAERN C[C@@]1(C2N=NC(=S)N2N)C[C@@H]1F 307238814 345914653 /nfs/dbraw/zinc/91/46/53/345914653.db2.gz ZVGVTJNWBQZRIP-BBIVZNJYSA-N 0 0 188.231 0.280 10 0 ACAERN Cn1cnnc1C(=O)C(C)(F)F 307239460 345914658 /nfs/dbraw/zinc/91/46/58/345914658.db2.gz HOMWTNCEGWUNGF-UHFFFAOYSA-N 0 0 175.138 0.653 10 0 ACAERN Nc1ncn([C@H]2C[C@@H]3C[C@@H]3C2)n1 307238914 345914699 /nfs/dbraw/zinc/91/46/99/345914699.db2.gz FUNBVPGTQVFZBM-KVSKUHBBSA-N 0 0 164.212 0.831 10 0 ACAERN Cn1nnc([C@@H](N)c2ccsc2)n1 307239081 345914724 /nfs/dbraw/zinc/91/47/24/345914724.db2.gz HLOICJYWJCGAAB-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN C[C@]1(C(=O)N2CCC(=O)C2)C[C@@H]1F 307239331 345914730 /nfs/dbraw/zinc/91/47/30/345914730.db2.gz GIWYSKFNVCZYHQ-CBAPKCEASA-N 0 0 185.198 0.536 10 0 ACAERN C[C@@]1(C(=O)N2CCC(=O)C2)C[C@@H]1F 307239332 345914762 /nfs/dbraw/zinc/91/47/62/345914762.db2.gz GIWYSKFNVCZYHQ-IONNQARKSA-N 0 0 185.198 0.536 10 0 ACAERN Cn1nnc([C@H](N)c2ccsc2)n1 307239082 345914765 /nfs/dbraw/zinc/91/47/65/345914765.db2.gz HLOICJYWJCGAAB-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@]1(C(=O)N2CCC(=O)C2)C[C@H]1F 307239333 345914861 /nfs/dbraw/zinc/91/48/61/345914861.db2.gz GIWYSKFNVCZYHQ-VXNVDRBHSA-N 0 0 185.198 0.536 10 0 ACAERN C[C@]1(C(=O)N2CCC(=O)C2)C[C@H]1F 307239330 345914875 /nfs/dbraw/zinc/91/48/75/345914875.db2.gz GIWYSKFNVCZYHQ-APPZFPTMSA-N 0 0 185.198 0.536 10 0 ACAERN C[C@]1(C2N=NC(=S)N2N)C[C@H]1F 307238819 345914922 /nfs/dbraw/zinc/91/49/22/345914922.db2.gz ZVGVTJNWBQZRIP-CVYQJGLWSA-N 0 0 188.231 0.280 10 0 ACAERN C[C@@H]1COCCN(C(N)=S)C1 307239820 345915130 /nfs/dbraw/zinc/91/51/30/345915130.db2.gz GPBDBHQKLYDDKN-LURJTMIESA-N 0 0 174.269 0.198 10 0 ACAERN C[C@@H]1CC[C@@H](CNC#N)O1 307239886 345915159 /nfs/dbraw/zinc/91/51/59/345915159.db2.gz GTDBOSYJJGHWMT-RQJHMYQMSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@@H](CCCO)CNC#N 307240149 345915164 /nfs/dbraw/zinc/91/51/64/345915164.db2.gz IAQXPRHVMMNACE-ZETCQYMHSA-N 0 0 142.202 0.466 10 0 ACAERN Cn1nc(C2CC(F)(F)C2)nc1N 307239543 345915176 /nfs/dbraw/zinc/91/51/76/345915176.db2.gz HTRINPRTWRPLOY-UHFFFAOYSA-N 0 0 188.181 0.910 10 0 ACAERN C[C@H](CCCO)CNC#N 307240147 345915198 /nfs/dbraw/zinc/91/51/98/345915198.db2.gz IAQXPRHVMMNACE-SSDOTTSWSA-N 0 0 142.202 0.466 10 0 ACAERN CC(C)[C@H]1N=C(CN2CCC2)NC1=O 307239478 345915208 /nfs/dbraw/zinc/91/52/08/345915208.db2.gz HQEWMVPCWVCHPV-SECBINFHSA-N 0 0 195.266 0.245 10 0 ACAERN C[C@H]1CC[C@H](CNC#N)O1 307239884 345915216 /nfs/dbraw/zinc/91/52/16/345915216.db2.gz GTDBOSYJJGHWMT-NKWVEPMBSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H](NC#N)c1ncon1 307240271 345915269 /nfs/dbraw/zinc/91/52/69/345915269.db2.gz GWKFOKMDEAIGDW-BYPYZUCNSA-N 0 0 138.130 0.201 10 0 ACAERN C[C@H]1CC[C@@H](CNC#N)O1 307239883 345915309 /nfs/dbraw/zinc/91/53/09/345915309.db2.gz GTDBOSYJJGHWMT-BQBZGAKWSA-N 0 0 140.186 0.625 10 0 ACAERN O=C(CCC1CC1)Nc1cn[nH]n1 307239498 345915319 /nfs/dbraw/zinc/91/53/19/345915319.db2.gz HRQIEYRXSHYQCH-UHFFFAOYSA-N 0 0 180.211 0.933 10 0 ACAERN O=C1NC[C@@H]2[C@H]1CCCN2CCF 307239500 345915325 /nfs/dbraw/zinc/91/53/25/345915325.db2.gz HSAKASTVVCSLDS-HTQZYQBOSA-N 0 0 186.230 0.166 10 0 ACAERN CC[C@@](C)(O)c1nncn1C 307239482 345915331 /nfs/dbraw/zinc/91/53/31/345915331.db2.gz HQMLLDFANYQQLD-SSDOTTSWSA-N 0 0 155.201 0.433 10 0 ACAERN C[C@@H](NC#N)c1ncon1 307240272 345915334 /nfs/dbraw/zinc/91/53/34/345915334.db2.gz GWKFOKMDEAIGDW-SCSAIBSYSA-N 0 0 138.130 0.201 10 0 ACAERN C[C@@H]1C(=O)NC[C@]12CCOC2 307240007 345915347 /nfs/dbraw/zinc/91/53/47/345915347.db2.gz GUUJBTDOZOOOSO-SVRRBLITSA-N 0 0 155.197 0.159 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]12CCOC2 307240002 345915352 /nfs/dbraw/zinc/91/53/52/345915352.db2.gz GUUJBTDOZOOOSO-HTRCEHHLSA-N 0 0 155.197 0.159 10 0 ACAERN C[C@H]1C(=O)NC[C@]12CCOC2 307240238 345915364 /nfs/dbraw/zinc/91/53/64/345915364.db2.gz GUUJBTDOZOOOSO-XPUUQOCRSA-N 0 0 155.197 0.159 10 0 ACAERN CC(C)[C@@H]1N=C(CN2CCC2)NC1=O 307239479 345915366 /nfs/dbraw/zinc/91/53/66/345915366.db2.gz HQEWMVPCWVCHPV-VIFPVBQESA-N 0 0 195.266 0.245 10 0 ACAERN C[C@H]1C(=O)NC[C@@]12CCOC2 307240004 345915387 /nfs/dbraw/zinc/91/53/87/345915387.db2.gz GUUJBTDOZOOOSO-POYBYMJQSA-N 0 0 155.197 0.159 10 0 ACAERN CC[C@](C)(O)c1nncn1C 307239483 345915421 /nfs/dbraw/zinc/91/54/21/345915421.db2.gz HQMLLDFANYQQLD-ZETCQYMHSA-N 0 0 155.201 0.433 10 0 ACAERN C[C@@H]1CC[C@H](CNC#N)O1 307239885 345915428 /nfs/dbraw/zinc/91/54/28/345915428.db2.gz GTDBOSYJJGHWMT-RNFRBKRXSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1COCCN(C(N)=S)C1 307239821 345915430 /nfs/dbraw/zinc/91/54/30/345915430.db2.gz GPBDBHQKLYDDKN-ZCFIWIBFSA-N 0 0 174.269 0.198 10 0 ACAERN Cn1cnnc1[C@@H](O)C(C)(C)C 307240605 345915643 /nfs/dbraw/zinc/91/56/43/345915643.db2.gz IHQHGCVMQRVEST-ZCFIWIBFSA-N 0 0 169.228 0.895 10 0 ACAERN O=C(Nc1cn[nH]n1)c1cncs1 307241069 345915690 /nfs/dbraw/zinc/91/56/90/345915690.db2.gz IKXCUHIYEOHKGJ-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN N#CN[C@@H]1CC12CCOCC2 307240393 345915696 /nfs/dbraw/zinc/91/56/96/345915696.db2.gz QEPMJPLXKCCHPH-SSDOTTSWSA-N 0 0 152.197 0.626 10 0 ACAERN CNC(=O)N(C)[C@H]1COC(C)(C)C1 307241068 345915837 /nfs/dbraw/zinc/91/58/37/345915837.db2.gz HMRKXSCWCHKGQG-SSDOTTSWSA-N 0 0 186.255 0.825 10 0 ACAERN Cn1nnc([C@H](O)CC2CCCC2)n1 307240885 345915884 /nfs/dbraw/zinc/91/58/84/345915884.db2.gz IHYXROQCQLAXOG-MRVPVSSYSA-N 0 0 196.254 0.824 10 0 ACAERN Cn1cnnc1[C@H](O)C(C)(C)C 307240600 345915891 /nfs/dbraw/zinc/91/58/91/345915891.db2.gz IHQHGCVMQRVEST-LURJTMIESA-N 0 0 169.228 0.895 10 0 ACAERN N#CN[C@H]1CC12CCOCC2 307240394 345915928 /nfs/dbraw/zinc/91/59/28/345915928.db2.gz QEPMJPLXKCCHPH-ZETCQYMHSA-N 0 0 152.197 0.626 10 0 ACAERN Nc1cnc(N2C[C@H]3C[C@H]3C2)cn1 307240864 345915959 /nfs/dbraw/zinc/91/59/59/345915959.db2.gz QSGVJULOZPEUKK-KNVOCYPGSA-N 0 0 176.223 0.515 10 0 ACAERN Cn1nnc([C@@H](O)CC2CCCC2)n1 307240886 345915980 /nfs/dbraw/zinc/91/59/80/345915980.db2.gz IHYXROQCQLAXOG-QMMMGPOBSA-N 0 0 196.254 0.824 10 0 ACAERN CNC(=O)N(C)[C@@H]1COC(C)(C)C1 307241070 345915984 /nfs/dbraw/zinc/91/59/84/345915984.db2.gz HMRKXSCWCHKGQG-ZETCQYMHSA-N 0 0 186.255 0.825 10 0 ACAERN CCCC(=O)c1nnn(C)n1 307241178 345916007 /nfs/dbraw/zinc/91/60/07/345916007.db2.gz IPSAUPGNQUJCHR-UHFFFAOYSA-N 0 0 154.173 0.193 10 0 ACAERN CC(C)NC(=O)NCc1cnn(C)n1 307240390 345916015 /nfs/dbraw/zinc/91/60/15/345916015.db2.gz QDZFDQDGTWXBJK-UHFFFAOYSA-N 0 0 197.242 0.023 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NC(N)=O 307240825 345916037 /nfs/dbraw/zinc/91/60/37/345916037.db2.gz QPPUMSANLIOYQJ-RFZPGFLSSA-N 0 0 156.185 0.227 10 0 ACAERN CNC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 307240763 345916075 /nfs/dbraw/zinc/91/60/75/345916075.db2.gz HIAQGBVUXYRFNN-KVSKUHBBSA-N 0 0 154.213 0.714 10 0 ACAERN C[C@@H]1C[C@@H](Nc2cnnn2C)[C@@H](C)O1 307241556 345916321 /nfs/dbraw/zinc/91/63/21/345916321.db2.gz ITQCYZIMEGQQNK-BWZBUEFSSA-N 0 0 196.254 0.793 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1Nc1cnnn1C 307241560 345916427 /nfs/dbraw/zinc/91/64/27/345916427.db2.gz ITQCYZIMEGQQNK-GJMOJQLCSA-N 0 0 196.254 0.793 10 0 ACAERN CC[C@H](C)[C@H](O)c1nncn1C 307241943 345916492 /nfs/dbraw/zinc/91/64/92/345916492.db2.gz JBAKRBYQMIWOQB-BQBZGAKWSA-N 0 0 169.228 0.895 10 0 ACAERN CC1(C)OCc2cnc(=NN)[nH]c21 307241625 345916508 /nfs/dbraw/zinc/91/65/08/345916508.db2.gz RLQDOKJDVBBKDZ-UHFFFAOYSA-N 0 0 180.211 0.528 10 0 ACAERN CC[C@@H](C)[C@H](O)c1nncn1C 307241949 345916519 /nfs/dbraw/zinc/91/65/19/345916519.db2.gz JBAKRBYQMIWOQB-RQJHMYQMSA-N 0 0 169.228 0.895 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1Nc1cnnn1C 307241558 345916522 /nfs/dbraw/zinc/91/65/22/345916522.db2.gz ITQCYZIMEGQQNK-CSMHCCOUSA-N 0 0 196.254 0.793 10 0 ACAERN CC[C@@H](C)[C@@H](O)c1nncn1C 307241947 345916532 /nfs/dbraw/zinc/91/65/32/345916532.db2.gz JBAKRBYQMIWOQB-RNFRBKRXSA-N 0 0 169.228 0.895 10 0 ACAERN Cn1nnc(C(=O)c2ccoc2)n1 307241934 345916542 /nfs/dbraw/zinc/91/65/42/345916542.db2.gz JAPQGWNCOSXXEI-UHFFFAOYSA-N 0 0 178.151 0.034 10 0 ACAERN CC[C@H](C)[C@@H](O)c1nncn1C 307241945 345916597 /nfs/dbraw/zinc/91/65/97/345916597.db2.gz JBAKRBYQMIWOQB-NKWVEPMBSA-N 0 0 169.228 0.895 10 0 ACAERN CC(C)[S@](=O)Nc1cc[nH]n1 307242763 345916920 /nfs/dbraw/zinc/91/69/20/345916920.db2.gz SFFPDLHBLVCJCF-NSHDSACASA-N 0 0 173.241 0.894 10 0 ACAERN CC(C)[S@@](=O)Nc1cc[nH]n1 307242760 345916940 /nfs/dbraw/zinc/91/69/40/345916940.db2.gz SFFPDLHBLVCJCF-LLVKDONJSA-N 0 0 173.241 0.894 10 0 ACAERN Cc1nocc1Cn1cnc(N)n1 307242908 345917134 /nfs/dbraw/zinc/91/71/34/345917134.db2.gz ITVQGPPHVFUTKS-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN Cn1nnc(C(=O)C(C)(F)F)n1 307242776 345917263 /nfs/dbraw/zinc/91/72/63/345917263.db2.gz JNJXYNLJPYHYPJ-UHFFFAOYSA-N 0 0 176.126 0.048 10 0 ACAERN Cn1cnnc1-c1cccnc1N 307242254 345917357 /nfs/dbraw/zinc/91/73/57/345917357.db2.gz RTVSYVMBEKUZGD-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1cc(O)ccc1-c1nnn(C)n1 307243832 345917601 /nfs/dbraw/zinc/91/76/01/345917601.db2.gz KNULPGSPLIIYBA-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)c1nncn1C 307244721 345918066 /nfs/dbraw/zinc/91/80/66/345918066.db2.gz LOUFTLZZZXRXNR-RITPCOANSA-N 0 0 165.196 0.654 10 0 ACAERN O=c1[nH]nc(-c2cscn2)s1 307244359 345918142 /nfs/dbraw/zinc/91/81/42/345918142.db2.gz LBYCMXVVFBIVCL-UHFFFAOYSA-N 0 0 185.233 0.955 10 0 ACAERN CCC(C)(C)[C@H](N)c1nnn(C)n1 307244652 345918094 /nfs/dbraw/zinc/91/80/94/345918094.db2.gz LKKXFPZKFKEKCD-ZCFIWIBFSA-N 0 0 183.259 0.646 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)c1nncn1C 307244723 345918114 /nfs/dbraw/zinc/91/81/14/345918114.db2.gz LOUFTLZZZXRXNR-WDSKDSINSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)c1nncn1C 307244720 345918146 /nfs/dbraw/zinc/91/81/46/345918146.db2.gz LOUFTLZZZXRXNR-PHDIDXHHSA-N 0 0 165.196 0.654 10 0 ACAERN COC[C@@H]1NC(=O)[C@H]1C(C)C 307244488 345918152 /nfs/dbraw/zinc/91/81/52/345918152.db2.gz USSFFIYHCSTLPM-BQBZGAKWSA-N 0 0 157.213 0.403 10 0 ACAERN COC[C@@H]1NC(=O)[C@@H]1C(C)C 307244491 345918158 /nfs/dbraw/zinc/91/81/58/345918158.db2.gz USSFFIYHCSTLPM-NKWVEPMBSA-N 0 0 157.213 0.403 10 0 ACAERN CCC(C)(C)[C@@H](N)c1nnn(C)n1 307244651 345918160 /nfs/dbraw/zinc/91/81/60/345918160.db2.gz LKKXFPZKFKEKCD-LURJTMIESA-N 0 0 183.259 0.646 10 0 ACAERN C[C@H]1C[C@H]1C(=O)c1nncn1C 307244718 345918211 /nfs/dbraw/zinc/91/82/11/345918211.db2.gz LOUFTLZZZXRXNR-NTSWFWBYSA-N 0 0 165.196 0.654 10 0 ACAERN C/C=C/CNc1nn(C)cc1N 307244509 345918293 /nfs/dbraw/zinc/91/82/93/345918293.db2.gz LICDMZZJASNJOR-ONEGZZNKSA-N 0 0 166.228 0.990 10 0 ACAERN COC[C@H]1NC(=O)[C@@H]1C(C)C 307244493 345918296 /nfs/dbraw/zinc/91/82/96/345918296.db2.gz USSFFIYHCSTLPM-RNFRBKRXSA-N 0 0 157.213 0.403 10 0 ACAERN O=C([C@@H]1[C@H]2COC[C@H]21)N1CCCCO1 307245384 345918777 /nfs/dbraw/zinc/91/87/77/345918777.db2.gz VTYPIIQSQQZIMF-BRPSZJMVSA-N 0 0 197.234 0.433 10 0 ACAERN CCC(O)(CC)c1nnn(C)n1 307245258 345918917 /nfs/dbraw/zinc/91/89/17/345918917.db2.gz MAGIFJXAMDTDEN-UHFFFAOYSA-N 0 0 170.216 0.218 10 0 ACAERN Cc1c[nH]c(N2CCOC[C@H]2C)n1 307246538 345919131 /nfs/dbraw/zinc/91/91/31/345919131.db2.gz YEFYUJRWBRRMKG-MRVPVSSYSA-N 0 0 181.239 0.943 10 0 ACAERN Cc1cnc([C@H]2OC(N)=NC2=O)s1 307246492 345919208 /nfs/dbraw/zinc/91/92/08/345919208.db2.gz YBVFMGQDKSOGMZ-BYPYZUCNSA-N 0 0 197.219 0.364 10 0 ACAERN CC1([C@@]2(C)CNC(=O)CO2)CC1 307246371 345919237 /nfs/dbraw/zinc/91/92/37/345919237.db2.gz XVTCAXHBOFTJSM-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN Cc1c[nH]c(N2CCOC[C@@H]2C)n1 307246539 345919262 /nfs/dbraw/zinc/91/92/62/345919262.db2.gz YEFYUJRWBRRMKG-QMMMGPOBSA-N 0 0 181.239 0.943 10 0 ACAERN NC(=O)[C@H]1CCO[C@@H]1c1cncs1 307245675 345919289 /nfs/dbraw/zinc/91/92/89/345919289.db2.gz WICHXIJSQDEIKD-FSPLSTOPSA-N 0 0 198.247 0.706 10 0 ACAERN C[C@H](N1CNCC1=O)C(C)(F)F 307245971 345919293 /nfs/dbraw/zinc/91/92/93/345919293.db2.gz WYVJNEKVOFQEKE-YFKPBYRVSA-N 0 0 178.182 0.419 10 0 ACAERN Cc1nccc2nc[nH]c(=O)c12 307246558 345919297 /nfs/dbraw/zinc/91/92/97/345919297.db2.gz YFYZECHQQIDMED-UHFFFAOYSA-N 0 0 161.164 0.578 10 0 ACAERN CCc1cc(N[S@](C)=O)n[nH]1 307246112 345919333 /nfs/dbraw/zinc/91/93/33/345919333.db2.gz XGLGPSCCHYYTIR-NSHDSACASA-N 0 0 173.241 0.678 10 0 ACAERN CC1([C@]2(C)CNC(=O)CO2)CC1 307246372 345919336 /nfs/dbraw/zinc/91/93/36/345919336.db2.gz XVTCAXHBOFTJSM-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN Cn1ncc(CN[C@@H]2CCC[C@@H]2F)n1 307245780 345919339 /nfs/dbraw/zinc/91/93/39/345919339.db2.gz MQCQGZVHBUVGNO-DTWKUNHWSA-N 0 0 198.245 0.795 10 0 ACAERN OCc1nc(-c2ccncn2)c[nH]1 307246143 345919346 /nfs/dbraw/zinc/91/93/46/345919346.db2.gz XIYXTEKOEUKQNF-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN C[C@@H](N1CNCC1=O)C(C)(F)F 307245970 345919352 /nfs/dbraw/zinc/91/93/52/345919352.db2.gz WYVJNEKVOFQEKE-RXMQYKEDSA-N 0 0 178.182 0.419 10 0 ACAERN Cc1cnc([C@@H]2OC(N)=NC2=O)s1 307246493 345919373 /nfs/dbraw/zinc/91/93/73/345919373.db2.gz YBVFMGQDKSOGMZ-SCSAIBSYSA-N 0 0 197.219 0.364 10 0 ACAERN CNC(=O)N[C@@H](C)C(C)(F)F 307246394 345919388 /nfs/dbraw/zinc/91/93/88/345919388.db2.gz XYIMWJQRCYOABZ-BYPYZUCNSA-N 0 0 166.171 0.959 10 0 ACAERN CNC(=O)N[C@H](C)C(C)(F)F 307246395 345919412 /nfs/dbraw/zinc/91/94/12/345919412.db2.gz XYIMWJQRCYOABZ-SCSAIBSYSA-N 0 0 166.171 0.959 10 0 ACAERN CCc1cc(N[S@@](C)=O)n[nH]1 307246111 345919414 /nfs/dbraw/zinc/91/94/14/345919414.db2.gz XGLGPSCCHYYTIR-LLVKDONJSA-N 0 0 173.241 0.678 10 0 ACAERN C[C@@H](Nc1cnnn1C)C(C)(C)O 307247133 345919678 /nfs/dbraw/zinc/91/96/78/345919678.db2.gz ZJLYEYOQSQZTER-ZCFIWIBFSA-N 0 0 184.243 0.386 10 0 ACAERN Nc1ccc(N2C[C@H]3C[C@H]3C2)nn1 307247345 345919754 /nfs/dbraw/zinc/91/97/54/345919754.db2.gz ZWABGJZRNIJSTN-KNVOCYPGSA-N 0 0 176.223 0.515 10 0 ACAERN C[C@H](Nc1cnnn1C)C(C)(C)O 307247132 345919809 /nfs/dbraw/zinc/91/98/09/345919809.db2.gz ZJLYEYOQSQZTER-LURJTMIESA-N 0 0 184.243 0.386 10 0 ACAERN Cn1nncc1[C@@H]1[NH2+]CC12CCC2 307247015 345919813 /nfs/dbraw/zinc/91/98/13/345919813.db2.gz ZCLZKYVNSBJVDE-QMMMGPOBSA-N 0 0 178.239 0.630 10 0 ACAERN Cn1nncc1[C@H]1[NH2+]CC12CCC2 307247014 345919881 /nfs/dbraw/zinc/91/98/81/345919881.db2.gz ZCLZKYVNSBJVDE-MRVPVSSYSA-N 0 0 178.239 0.630 10 0 ACAERN OC[C@H]1C=C[C@@H](Nc2ncns2)C1 307247783 345920347 /nfs/dbraw/zinc/92/03/47/345920347.db2.gz DVYHIDWOADVDTK-NKWVEPMBSA-N 0 0 197.263 0.887 10 0 ACAERN NC(=O)C(=O)Nc1ccc(Cl)nc1 307247726 345920496 /nfs/dbraw/zinc/92/04/96/345920496.db2.gz HXPFEPHQWNDVFR-UHFFFAOYSA-N 0 0 199.597 0.159 10 0 ACAERN O=C(Nc1cnoc1)c1c[nH]cn1 307247507 345920506 /nfs/dbraw/zinc/92/05/06/345920506.db2.gz HMCRSIAYCMZNTC-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@H](O)C1CC1 307248562 345920750 /nfs/dbraw/zinc/92/07/50/345920750.db2.gz AQZPWQUISYPBIW-SECBINFHSA-N 0 0 194.234 0.682 10 0 ACAERN C/C=C/Cn1c([O-])cc(=O)[nH]c1=O 307248528 345920847 /nfs/dbraw/zinc/92/08/47/345920847.db2.gz NKJJXICEANOROR-NSCUHMNNSA-N 0 0 182.179 0.031 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@@H](O)C1CC1 307248563 345920854 /nfs/dbraw/zinc/92/08/54/345920854.db2.gz AQZPWQUISYPBIW-VIFPVBQESA-N 0 0 194.234 0.682 10 0 ACAERN Cc1ccnc(N)c1-c1nncn1C 307248564 345920861 /nfs/dbraw/zinc/92/08/61/345920861.db2.gz NKRRHROTENMJEG-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1[nH]c(=O)ccc1C(N)=S 307248792 345921089 /nfs/dbraw/zinc/92/10/89/345921089.db2.gz IFVOGMHMAHZSMU-UHFFFAOYSA-N 0 0 168.221 0.730 10 0 ACAERN CO[C@H]1CCC[C@@H]1NC(=O)[C@H](C)O 307248923 345921135 /nfs/dbraw/zinc/92/11/35/345921135.db2.gz NTIMXSNDIJMIDU-FXQIFTODSA-N 0 0 187.239 0.051 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12NC(=O)N=C2N 307249508 345921352 /nfs/dbraw/zinc/92/13/52/345921352.db2.gz OMFHQZMCAMRBRP-FOHZUACHSA-N 0 0 183.211 0.003 10 0 ACAERN C[C@@H]1C[C@@]2(NC(=O)N=C2N)[C@@H](C)O1 307249511 345921374 /nfs/dbraw/zinc/92/13/74/345921374.db2.gz OMFHQZMCAMRBRP-OKMMGKLZSA-N 0 0 183.211 0.003 10 0 ACAERN Cn1nnc([C@H](O)CC(C)(C)C)n1 307249282 345921383 /nfs/dbraw/zinc/92/13/83/345921383.db2.gz OGGGEXNXLHCOOX-ZCFIWIBFSA-N 0 0 184.243 0.680 10 0 ACAERN C[C@@H]1C[C@]2(NC(=O)N=C2N)[C@@H](C)O1 307249510 345921387 /nfs/dbraw/zinc/92/13/87/345921387.db2.gz OMFHQZMCAMRBRP-LRMHIPNDSA-N 0 0 183.211 0.003 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]12NC(=O)N=C2N 307249509 345921452 /nfs/dbraw/zinc/92/14/52/345921452.db2.gz OMFHQZMCAMRBRP-GLDDHUGJSA-N 0 0 183.211 0.003 10 0 ACAERN C[C@@H]1C[C@H](N2C(=O)C=CC2=O)[C@@H]1C 307249474 345921555 /nfs/dbraw/zinc/92/15/55/345921555.db2.gz JNSNCFUDDZUAKD-PRJMDXOYSA-N 0 0 179.219 0.956 10 0 ACAERN Nc1cncc(N[C@H]2CC[C@@H](O)C2)n1 307248932 345921578 /nfs/dbraw/zinc/92/15/78/345921578.db2.gz NULTVEVJYCVQLA-NKWVEPMBSA-N 0 0 194.238 0.384 10 0 ACAERN Cn1nnc([C@@H](O)CC(C)(C)C)n1 307249281 345921652 /nfs/dbraw/zinc/92/16/52/345921652.db2.gz OGGGEXNXLHCOOX-LURJTMIESA-N 0 0 184.243 0.680 10 0 ACAERN C[C@@H]1C[C@@H](N2C(=O)C=CC2=O)[C@@H]1C 307249471 345921654 /nfs/dbraw/zinc/92/16/54/345921654.db2.gz JNSNCFUDDZUAKD-BWZBUEFSSA-N 0 0 179.219 0.956 10 0 ACAERN C[C@@H]1[C@@H](N2C(=O)C=CC2=O)C[C@H]1C 307249472 345921708 /nfs/dbraw/zinc/92/17/08/345921708.db2.gz JNSNCFUDDZUAKD-CSMHCCOUSA-N 0 0 179.219 0.956 10 0 ACAERN Cc1ccc(C(=O)c2nncn2C)o1 307249127 345921712 /nfs/dbraw/zinc/92/17/12/345921712.db2.gz OCDAXERLPGFILJ-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN COc1cc(N2CC[NH2+]CC2)sn1 307249166 345921745 /nfs/dbraw/zinc/92/17/45/345921745.db2.gz IWWDNLHJFUQPLX-UHFFFAOYSA-N 0 0 199.279 0.561 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1N1C(=O)C=CC1=O 307249473 345921751 /nfs/dbraw/zinc/92/17/51/345921751.db2.gz JNSNCFUDDZUAKD-GJMOJQLCSA-N 0 0 179.219 0.956 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1NC(N)=S 307249928 345921963 /nfs/dbraw/zinc/92/19/63/345921963.db2.gz OZALLTMSWZSYGE-SRQIZXRXSA-N 0 0 174.269 0.386 10 0 ACAERN Oc1c[nH]c(CN2CCCC2)n1 307249975 345922064 /nfs/dbraw/zinc/92/20/64/345922064.db2.gz PCKWLJQGQAASKX-UHFFFAOYSA-N 0 0 167.212 0.711 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1NC(N)=S 307249926 345922097 /nfs/dbraw/zinc/92/20/97/345922097.db2.gz OZALLTMSWZSYGE-NGJCXOISSA-N 0 0 174.269 0.386 10 0 ACAERN CN[C@H](c1nnn(C)n1)C1CCCC1 307250186 345922166 /nfs/dbraw/zinc/92/21/66/345922166.db2.gz PFJDOYQXGONLHY-QMMMGPOBSA-N 0 0 195.270 0.661 10 0 ACAERN CC1(O)CN(c2cc(CO)ccn2)C1 307250218 345922172 /nfs/dbraw/zinc/92/21/72/345922172.db2.gz LEJSRMQLEVZPAG-UHFFFAOYSA-N 0 0 194.234 0.145 10 0 ACAERN C[C@@H]1C[C@@H](NC(N)=S)[C@@H](C)O1 307249925 345922198 /nfs/dbraw/zinc/92/21/98/345922198.db2.gz OZALLTMSWZSYGE-HSUXUTPPSA-N 0 0 174.269 0.386 10 0 ACAERN C[S@@](=O)Nc1ccc(O)cc1N 307250090 345922201 /nfs/dbraw/zinc/92/22/01/345922201.db2.gz KWWKISFNJCRKAW-GFCCVEGCSA-N 0 0 186.236 0.680 10 0 ACAERN CN[C@@H](c1nnn(C)n1)C1CCCC1 307250185 345922281 /nfs/dbraw/zinc/92/22/81/345922281.db2.gz PFJDOYQXGONLHY-MRVPVSSYSA-N 0 0 195.270 0.661 10 0 ACAERN C[S@](=O)Nc1ccc(O)cc1N 307250091 345922338 /nfs/dbraw/zinc/92/23/38/345922338.db2.gz KWWKISFNJCRKAW-LBPRGKRZSA-N 0 0 186.236 0.680 10 0 ACAERN CCNc1ccn(C)c(=O)c1 307249836 345922344 /nfs/dbraw/zinc/92/23/44/345922344.db2.gz KIVFEMWHYAIFOV-UHFFFAOYSA-N 0 0 152.197 0.817 10 0 ACAERN C[C@@H]1C[C@H](NC(N)=S)[C@@H](C)O1 307249927 345922368 /nfs/dbraw/zinc/92/23/68/345922368.db2.gz OZALLTMSWZSYGE-PBXRRBTRSA-N 0 0 174.269 0.386 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1NC(N)=O 307250743 345922507 /nfs/dbraw/zinc/92/25/07/345922507.db2.gz MROQENNTYFEDDZ-NGJCXOISSA-N 0 0 142.202 0.699 10 0 ACAERN Cn1cnnc1[C@@H](O)[C@@H]1[C@H]2CCC[C@H]21 307250840 345922508 /nfs/dbraw/zinc/92/25/08/345922508.db2.gz QAHLFPQHUQYYOT-KDXUFGMBSA-N 0 0 193.250 0.895 10 0 ACAERN Cn1cnnc1[C@H](O)[C@@H]1[C@H]2CCC[C@H]21 307250841 345922517 /nfs/dbraw/zinc/92/25/17/345922517.db2.gz QAHLFPQHUQYYOT-RYPBNFRJSA-N 0 0 193.250 0.895 10 0 ACAERN C[C@@H]1[C@@H](NC(N)=O)C[C@H]1C 307250745 345922535 /nfs/dbraw/zinc/92/25/35/345922535.db2.gz MROQENNTYFEDDZ-SRQIZXRXSA-N 0 0 142.202 0.699 10 0 ACAERN C[C@@H]1C[C@@H](NC(N)=O)[C@@H]1C 307250742 345922612 /nfs/dbraw/zinc/92/26/12/345922612.db2.gz MROQENNTYFEDDZ-HSUXUTPPSA-N 0 0 142.202 0.699 10 0 ACAERN C[C@@H]1C[C@H](NC(N)=O)[C@@H]1C 307250744 345922679 /nfs/dbraw/zinc/92/26/79/345922679.db2.gz MROQENNTYFEDDZ-PBXRRBTRSA-N 0 0 142.202 0.699 10 0 ACAERN C/C=C/CNC(=O)C1([NH3+])CC1 307250610 345922766 /nfs/dbraw/zinc/92/27/66/345922766.db2.gz PRFYAOGQKONQGO-NSCUHMNNSA-N 0 0 154.213 0.170 10 0 ACAERN CN1C(N)=NC(=O)[C@H]1CC(C)(C)C 307251416 345922987 /nfs/dbraw/zinc/92/29/87/345922987.db2.gz NVZRGDYGJQIOJT-ZCFIWIBFSA-N 0 0 183.255 0.578 10 0 ACAERN CN1C(N)=NC(=O)[C@@H]1CC(C)(C)C 307251414 345922994 /nfs/dbraw/zinc/92/29/94/345922994.db2.gz NVZRGDYGJQIOJT-LURJTMIESA-N 0 0 183.255 0.578 10 0 ACAERN Cc1nnc(Cn2cc[nH]c2=O)s1 307251360 345923040 /nfs/dbraw/zinc/92/30/40/345923040.db2.gz NPXMFWMSDCURNW-UHFFFAOYSA-N 0 0 196.235 0.385 10 0 ACAERN CNC(=S)N[C@@H]1C[C@H](C)O[C@@H]1C 307251331 345923108 /nfs/dbraw/zinc/92/31/08/345923108.db2.gz QIGBHKSTHPMTIT-RRKCRQDMSA-N 0 0 188.296 0.646 10 0 ACAERN C[C@@H]1[C@@H]([NH2+][C@H]2CO[N-]C2=O)C[C@H]1C 307251375 345923120 /nfs/dbraw/zinc/92/31/20/345923120.db2.gz NSIWVGWLYWAQIQ-KVPKETBZSA-N 0 0 184.239 0.051 10 0 ACAERN C[C@@H]1[C@@H]([NH2+][C@@H]2CO[N-]C2=O)C[C@H]1C 307251379 345923162 /nfs/dbraw/zinc/92/31/62/345923162.db2.gz NSIWVGWLYWAQIQ-VGRMVHKJSA-N 0 0 184.239 0.051 10 0 ACAERN Cc1cc(-c2nnn(C)n2)ccc1N 307251695 345923194 /nfs/dbraw/zinc/92/31/94/345923194.db2.gz QTLUMIIOFABRJX-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CNC(=S)N[C@@H]1C[C@H](C)O[C@H]1C 307251330 345923224 /nfs/dbraw/zinc/92/32/24/345923224.db2.gz QIGBHKSTHPMTIT-LYFYHCNISA-N 0 0 188.296 0.646 10 0 ACAERN CNC(=S)N[C@@H]1C[C@@H](C)O[C@@H]1C 307251329 345923283 /nfs/dbraw/zinc/92/32/83/345923283.db2.gz QIGBHKSTHPMTIT-FSDSQADBSA-N 0 0 188.296 0.646 10 0 ACAERN C[C@@H]1C[C@H]([NH2+][C@@H]2CO[N-]C2=O)[C@@H]1C 307251378 345923309 /nfs/dbraw/zinc/92/33/09/345923309.db2.gz NSIWVGWLYWAQIQ-OOJXKGFFSA-N 0 0 184.239 0.051 10 0 ACAERN C[C@@H]1C[C@H]([NH2+][C@H]2CO[N-]C2=O)[C@@H]1C 307251376 345923342 /nfs/dbraw/zinc/92/33/42/345923342.db2.gz NSIWVGWLYWAQIQ-NGJRWZKOSA-N 0 0 184.239 0.051 10 0 ACAERN CNC(=S)N[C@@H]1C[C@@H](C)O[C@H]1C 307251328 345923345 /nfs/dbraw/zinc/92/33/45/345923345.db2.gz QIGBHKSTHPMTIT-DSYKOEDSSA-N 0 0 188.296 0.646 10 0 ACAERN C[C@@H]1C[C@H](N(C)C(N)=O)[C@@H](C)O1 307251874 345923535 /nfs/dbraw/zinc/92/35/35/345923535.db2.gz QYIQMVRRNUIZOK-QYNIQEEDSA-N 0 0 172.228 0.563 10 0 ACAERN Cn1nnc(C(=O)C2CCCC2)n1 307251880 345923621 /nfs/dbraw/zinc/92/36/21/345923621.db2.gz QYQXRALPORKAER-UHFFFAOYSA-N 0 0 180.211 0.583 10 0 ACAERN Cn1cnnc1[C@H]1CCC(=O)C1 307252147 345923581 /nfs/dbraw/zinc/92/35/81/345923581.db2.gz RNXGGVUFPCLNCK-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1N(C)C(N)=O 307251876 345923761 /nfs/dbraw/zinc/92/37/61/345923761.db2.gz QYIQMVRRNUIZOK-VQVTYTSYSA-N 0 0 172.228 0.563 10 0 ACAERN C[C@@H]1C[C@@H](N(C)C(N)=O)[C@@H](C)O1 307251872 345923777 /nfs/dbraw/zinc/92/37/77/345923777.db2.gz QYIQMVRRNUIZOK-FSDSQADBSA-N 0 0 172.228 0.563 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1N(C)C(N)=O 307251870 345923780 /nfs/dbraw/zinc/92/37/80/345923780.db2.gz QYIQMVRRNUIZOK-DSYKOEDSSA-N 0 0 172.228 0.563 10 0 ACAERN Cn1cnnc1[C@@H]1CCC(=O)C1 307252148 345923799 /nfs/dbraw/zinc/92/37/99/345923799.db2.gz RNXGGVUFPCLNCK-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1n1cc[nH]c1=O 307252400 345923977 /nfs/dbraw/zinc/92/39/77/345923977.db2.gz SDCIFFPTVJBGNB-GJMOJQLCSA-N 0 0 182.223 0.915 10 0 ACAERN C/C=C/CN1CC(=O)NC1=O 307252787 345924235 /nfs/dbraw/zinc/92/42/35/345924235.db2.gz TULRMUWGDBPGAK-NSCUHMNNSA-N 0 0 154.169 0.114 10 0 ACAERN CC(C)[C@](C)(O)c1nncn1C 307252491 345924240 /nfs/dbraw/zinc/92/42/40/345924240.db2.gz SHXGYVOBAQGZLX-QMMMGPOBSA-N 0 0 169.228 0.679 10 0 ACAERN CC(C)[C@@](C)(O)c1nncn1C 307252490 345924252 /nfs/dbraw/zinc/92/42/52/345924252.db2.gz SHXGYVOBAQGZLX-MRVPVSSYSA-N 0 0 169.228 0.679 10 0 ACAERN C[C@@H](CC(C)(C)O)Nc1cnnn1C 307252495 345924260 /nfs/dbraw/zinc/92/42/60/345924260.db2.gz SIEVHZVOXUAKAF-ZETCQYMHSA-N 0 0 198.270 0.777 10 0 ACAERN C[C@@H]1C[C@H](n2cc[nH]c2=O)[C@@H](C)O1 307252401 345924273 /nfs/dbraw/zinc/92/42/73/345924273.db2.gz SDCIFFPTVJBGNB-PRJMDXOYSA-N 0 0 182.223 0.915 10 0 ACAERN CC/C=C/C[NH2+]CC(=O)[O-] 307252723 345924280 /nfs/dbraw/zinc/92/42/80/345924280.db2.gz SVONUDQYALYLLF-ONEGZZNKSA-N 0 0 143.186 0.627 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1n1cc[nH]c1=O 307252399 345924284 /nfs/dbraw/zinc/92/42/84/345924284.db2.gz SDCIFFPTVJBGNB-CSMHCCOUSA-N 0 0 182.223 0.915 10 0 ACAERN C[C@@H]1C[C@@H](n2cc[nH]c2=O)[C@@H](C)O1 307252398 345924295 /nfs/dbraw/zinc/92/42/95/345924295.db2.gz SDCIFFPTVJBGNB-BWZBUEFSSA-N 0 0 182.223 0.915 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]1c1nncn1C 307253175 345924398 /nfs/dbraw/zinc/92/43/98/345924398.db2.gz URUVDMMTGPVYIE-NKWVEPMBSA-N 0 0 179.223 0.898 10 0 ACAERN Cn1nnc([C@@H]2CCCC(=O)C2)n1 307253439 345924468 /nfs/dbraw/zinc/92/44/68/345924468.db2.gz VFXJVPAUWJDZGM-ZCFIWIBFSA-N 0 0 180.211 0.437 10 0 ACAERN O=C1CSC(NC(=O)CC2CC2)=N1 307252869 345924472 /nfs/dbraw/zinc/92/44/72/345924472.db2.gz UAFACJFVBYTZNL-UHFFFAOYSA-N 0 0 198.247 0.532 10 0 ACAERN Cn1cc(C[C@@H](O)C(C)(F)F)cn1 307253015 345924489 /nfs/dbraw/zinc/92/44/89/345924489.db2.gz UIGGSJRBQGRWND-SSDOTTSWSA-N 0 0 190.193 0.979 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1c1nncn1C 307253177 345924539 /nfs/dbraw/zinc/92/45/39/345924539.db2.gz URUVDMMTGPVYIE-RQJHMYQMSA-N 0 0 179.223 0.898 10 0 ACAERN COC(=O)N[C@H]1C[C@@H]1C(F)F 307252991 345924548 /nfs/dbraw/zinc/92/45/48/345924548.db2.gz UGAMCJXDMGSCCP-IMJSIDKUSA-N 0 0 165.139 0.996 10 0 ACAERN Cn1nnc([C@H]2CCCC(=O)C2)n1 307253438 345924562 /nfs/dbraw/zinc/92/45/62/345924562.db2.gz VFXJVPAUWJDZGM-LURJTMIESA-N 0 0 180.211 0.437 10 0 ACAERN C[C@H]1C(=O)CC[C@H]1c1nncn1C 307253176 345924587 /nfs/dbraw/zinc/92/45/87/345924587.db2.gz URUVDMMTGPVYIE-RNFRBKRXSA-N 0 0 179.223 0.898 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1c1nncn1C 307253174 345924607 /nfs/dbraw/zinc/92/46/07/345924607.db2.gz URUVDMMTGPVYIE-BQBZGAKWSA-N 0 0 179.223 0.898 10 0 ACAERN Cc1ccn(CCON)c(=O)c1 307253379 345924620 /nfs/dbraw/zinc/92/46/20/345924620.db2.gz VFAXVSPOQADCRH-UHFFFAOYSA-N 0 0 168.196 0.047 10 0 ACAERN Cn1cc(C[C@H](O)C(C)(F)F)cn1 307253016 345924649 /nfs/dbraw/zinc/92/46/49/345924649.db2.gz UIGGSJRBQGRWND-ZETCQYMHSA-N 0 0 190.193 0.979 10 0 ACAERN C[C@@H]1C[C@H](N(C)C(N)=S)[C@@H](C)O1 307253471 345924905 /nfs/dbraw/zinc/92/49/05/345924905.db2.gz VHYNISOEKJQROP-QYNIQEEDSA-N 0 0 188.296 0.728 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1N(C)C(N)=S 307253469 345924942 /nfs/dbraw/zinc/92/49/42/345924942.db2.gz VHYNISOEKJQROP-DSYKOEDSSA-N 0 0 188.296 0.728 10 0 ACAERN C[C@@H]1C[C@@H](N(C)C(N)=S)[C@@H](C)O1 307253470 345925043 /nfs/dbraw/zinc/92/50/43/345925043.db2.gz VHYNISOEKJQROP-FSDSQADBSA-N 0 0 188.296 0.728 10 0 ACAERN Cn1cnnc1[C@H](O)[C@@H]1CCCOC1 307253814 345925072 /nfs/dbraw/zinc/92/50/72/345925072.db2.gz WGBIQOPRFMFWOI-HTQZYQBOSA-N 0 0 197.238 0.275 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1N(C)C(N)=S 307253472 345925245 /nfs/dbraw/zinc/92/52/45/345925245.db2.gz VHYNISOEKJQROP-VQVTYTSYSA-N 0 0 188.296 0.728 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C(C)(F)F 307254191 345925466 /nfs/dbraw/zinc/92/54/66/345925466.db2.gz XBWSXZKLZYPCPX-SCSAIBSYSA-N 0 0 179.166 0.735 10 0 ACAERN Cn1cnnc1[C@@H](O)[C@@H]1CCCOC1 307253816 345925488 /nfs/dbraw/zinc/92/54/88/345925488.db2.gz WGBIQOPRFMFWOI-SFYZADRCSA-N 0 0 197.238 0.275 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C(C)(F)F 307254190 345925505 /nfs/dbraw/zinc/92/55/05/345925505.db2.gz XBWSXZKLZYPCPX-BYPYZUCNSA-N 0 0 179.166 0.735 10 0 ACAERN C/C=C/CN1CCNC1=O 307253993 345925749 /nfs/dbraw/zinc/92/57/49/345925749.db2.gz WNXCTVTWUBFIIZ-NSCUHMNNSA-N 0 0 140.186 0.588 10 0 ACAERN CCc1ncnc(CC)c1C(N)=O 307253945 345925550 /nfs/dbraw/zinc/92/55/50/345925550.db2.gz WLMDLNYQYPWKHU-UHFFFAOYSA-N 0 0 179.223 0.700 10 0 ACAERN Cn1cnnc1[C@@]1(O)C=CCCC1 307254203 345925586 /nfs/dbraw/zinc/92/55/86/345925586.db2.gz XCYILCARBCVXRY-SECBINFHSA-N 0 0 179.223 0.743 10 0 ACAERN Cn1cnnc1[C@@H](O)[C@H]1CCCOC1 307253817 345925602 /nfs/dbraw/zinc/92/56/02/345925602.db2.gz WGBIQOPRFMFWOI-YUMQZZPRSA-N 0 0 197.238 0.275 10 0 ACAERN Cn1cnnc1[C@]1(O)CCSC1 307253959 345925615 /nfs/dbraw/zinc/92/56/15/345925615.db2.gz WMZLPTACILCPOB-ZETCQYMHSA-N 0 0 185.252 0.140 10 0 ACAERN N#CN1CCC[C@@H](N2CCOCC2)C1 307254313 345925617 /nfs/dbraw/zinc/92/56/17/345925617.db2.gz XKWVBWWIVDTIIV-SNVBAGLBSA-N 0 0 195.266 0.264 10 0 ACAERN Cn1cnnc1[C@H](O)[C@H]1CCCOC1 307253815 345925629 /nfs/dbraw/zinc/92/56/29/345925629.db2.gz WGBIQOPRFMFWOI-JGVFFNPUSA-N 0 0 197.238 0.275 10 0 ACAERN Cn1cnnc1[C@]1(O)C=CCCC1 307254204 345925638 /nfs/dbraw/zinc/92/56/38/345925638.db2.gz XCYILCARBCVXRY-VIFPVBQESA-N 0 0 179.223 0.743 10 0 ACAERN Cn1nnc(-c2cncc(C=O)c2)n1 307254327 345925659 /nfs/dbraw/zinc/92/56/59/345925659.db2.gz XMGYVRIZBGWMSB-UHFFFAOYSA-N 0 0 189.178 0.085 10 0 ACAERN Cn1cnnc1[C@@]1(O)CCSC1 307253958 345925672 /nfs/dbraw/zinc/92/56/72/345925672.db2.gz WMZLPTACILCPOB-SSDOTTSWSA-N 0 0 185.252 0.140 10 0 ACAERN O[C@@H]1CC[C@H](Nc2ncns2)C1 307254158 345925681 /nfs/dbraw/zinc/92/56/81/345925681.db2.gz WZWCVIOAFLGZFP-NTSWFWBYSA-N 0 0 185.252 0.863 10 0 ACAERN Cc1occc1[C@@H](O)c1nnn(C)n1 307254147 345925731 /nfs/dbraw/zinc/92/57/31/345925731.db2.gz WZIWSFSUIICFAG-SSDOTTSWSA-N 0 0 194.194 0.193 10 0 ACAERN C[N@@H+]1CC[C@@H]2COC(=O)N[C@H]2C1 307254026 345925736 /nfs/dbraw/zinc/92/57/36/345925736.db2.gz WQDCQSDVWWSELF-RQJHMYQMSA-N 0 0 170.212 0.047 10 0 ACAERN N#CN1CCC[C@H](N2CCOCC2)C1 307254312 345925743 /nfs/dbraw/zinc/92/57/43/345925743.db2.gz XKWVBWWIVDTIIV-JTQLQIEISA-N 0 0 195.266 0.264 10 0 ACAERN Cc1occc1[C@H](O)c1nnn(C)n1 307254148 345925774 /nfs/dbraw/zinc/92/57/74/345925774.db2.gz WZIWSFSUIICFAG-ZETCQYMHSA-N 0 0 194.194 0.193 10 0 ACAERN CC1CCC(O)(c2nnn(C)n2)CC1 307254881 345926050 /nfs/dbraw/zinc/92/60/50/345926050.db2.gz YQHOBUXBISDRFB-UHFFFAOYSA-N 0 0 196.254 0.608 10 0 ACAERN CN(C)C(=O)N[C@H]1CC[C@@H](O)C1 307254611 345926141 /nfs/dbraw/zinc/92/61/41/345926141.db2.gz YDAYVCZELGGNNN-NKWVEPMBSA-N 0 0 172.228 0.171 10 0 ACAERN CC(C)NC(=O)[C@H]1C[C@H](F)C[NH2+]1 307254860 345926147 /nfs/dbraw/zinc/92/61/47/345926147.db2.gz YOOJKRFIGFODID-NKWVEPMBSA-N 0 0 174.219 0.211 10 0 ACAERN Cn1nnc(-n2cccc2)n1 307254614 345926155 /nfs/dbraw/zinc/92/61/55/345926155.db2.gz YDHSHZOMDRAQNJ-UHFFFAOYSA-N 0 0 149.157 0.001 10 0 ACAERN Cc1nc([C@@H](O)c2nc[nH]n2)cs1 307254715 345926250 /nfs/dbraw/zinc/92/62/50/345926250.db2.gz YGKLHXZZRQWYMU-ZCFIWIBFSA-N 0 0 196.235 0.651 10 0 ACAERN CC1=CC[N@H+](CCON)CC1 307254975 345926292 /nfs/dbraw/zinc/92/62/92/345926292.db2.gz YYHOKZWLZUWUNB-UHFFFAOYSA-N 0 0 156.229 0.529 10 0 ACAERN Cc1nc([C@H](O)c2nc[nH]n2)cs1 307254714 345926308 /nfs/dbraw/zinc/92/63/08/345926308.db2.gz YGKLHXZZRQWYMU-LURJTMIESA-N 0 0 196.235 0.651 10 0 ACAERN CC[C@@H]1C[C@@H]1c1nc(N)n[nH]1 307255449 345926773 /nfs/dbraw/zinc/92/67/73/345926773.db2.gz BAQJBAUVBMFLIB-UHNVWZDZSA-N 0 0 152.201 0.900 10 0 ACAERN CC[C@H]1C[C@@H]1c1nc(N)n[nH]1 307255451 345926847 /nfs/dbraw/zinc/92/68/47/345926847.db2.gz BAQJBAUVBMFLIB-WHFBIAKZSA-N 0 0 152.201 0.900 10 0 ACAERN CC[C@H]1C[C@H]1c1nc(N)n[nH]1 307255448 345926857 /nfs/dbraw/zinc/92/68/57/345926857.db2.gz BAQJBAUVBMFLIB-CRCLSJGQSA-N 0 0 152.201 0.900 10 0 ACAERN C/C=C/CNc1ncnc(N)n1 307255788 345927328 /nfs/dbraw/zinc/92/73/28/345927328.db2.gz ZWIAJZWOMSOWSX-NSCUHMNNSA-N 0 0 165.200 0.442 10 0 ACAERN Cn1cnnc1-n1cccc1 307255552 345927340 /nfs/dbraw/zinc/92/73/40/345927340.db2.gz ZPXGAOQANRJNAY-UHFFFAOYSA-N 0 0 148.169 0.606 10 0 ACAERN CO[C@H](C)[C@H](C)NC(N)=O 307255950 345927396 /nfs/dbraw/zinc/92/73/96/345927396.db2.gz DJYBSUCTMFLTTM-CRCLSJGQSA-N 0 0 146.190 0.078 10 0 ACAERN Cc1nc([C@@H]2NC(=O)[C@H](C)N2)cs1 307256909 345927621 /nfs/dbraw/zinc/92/76/21/345927621.db2.gz AWCKACBRVDOVHE-FFWSUHOLSA-N 0 0 197.263 0.558 10 0 ACAERN CC1(C)CC[C@H]1N1CCNCC1=O 307256918 345927682 /nfs/dbraw/zinc/92/76/82/345927682.db2.gz POBDKCAHAPFWOR-MRVPVSSYSA-N 0 0 182.267 0.607 10 0 ACAERN CC[C@](C)([NH3+])c1cnnn1C 307256267 345927723 /nfs/dbraw/zinc/92/77/23/345927723.db2.gz AFGRBUYDTJLNAQ-ZETCQYMHSA-N 0 0 154.217 0.399 10 0 ACAERN Cc1nc([C@H]2NC(=O)[C@H](C)N2)cs1 307256912 345927741 /nfs/dbraw/zinc/92/77/41/345927741.db2.gz AWCKACBRVDOVHE-MHTLYPKNSA-N 0 0 197.263 0.558 10 0 ACAERN CNC(=O)Nc1ncco1 307256109 345927834 /nfs/dbraw/zinc/92/78/34/345927834.db2.gz BPHUZZUTHMUXAQ-UHFFFAOYSA-N 0 0 141.130 0.426 10 0 ACAERN CCNC(=O)c1c(C)ncn1C 307256458 345927891 /nfs/dbraw/zinc/92/78/91/345927891.db2.gz AQOVOWWBOMURIJ-UHFFFAOYSA-N 0 0 167.212 0.478 10 0 ACAERN Nc1cnc(N2C[C@H]3C[C@H]3C2)nc1 307256049 345927897 /nfs/dbraw/zinc/92/78/97/345927897.db2.gz BMTWKJWBHIPWFM-KNVOCYPGSA-N 0 0 176.223 0.515 10 0 ACAERN CCCONc1nnc(N)[nH]1 307256560 345927906 /nfs/dbraw/zinc/92/79/06/345927906.db2.gz CFDZKCMHYTYXIQ-UHFFFAOYSA-N 0 0 157.177 0.140 10 0 ACAERN CC1(C)CC[C@@H]1N1CCNCC1=O 307256920 345927910 /nfs/dbraw/zinc/92/79/10/345927910.db2.gz POBDKCAHAPFWOR-QMMMGPOBSA-N 0 0 182.267 0.607 10 0 ACAERN CC1CN(Cc2ncc[nH]2)C1 307256574 345927948 /nfs/dbraw/zinc/92/79/48/345927948.db2.gz BMDBHUGKAVRRQW-UHFFFAOYSA-N 0 0 151.213 0.861 10 0 ACAERN Cc1nc([C@H]2NC(=O)[C@@H](C)N2)cs1 307256900 345927970 /nfs/dbraw/zinc/92/79/70/345927970.db2.gz AWCKACBRVDOVHE-CLZZGJSISA-N 0 0 197.263 0.558 10 0 ACAERN CC(=O)c1nc(CN2CCC2)no1 307256370 345927979 /nfs/dbraw/zinc/92/79/79/345927979.db2.gz IMOHJOLFTGVDGY-UHFFFAOYSA-N 0 0 181.195 0.478 10 0 ACAERN CC[C@@](C)([NH3+])c1cnnn1C 307256260 345927987 /nfs/dbraw/zinc/92/79/87/345927987.db2.gz AFGRBUYDTJLNAQ-SSDOTTSWSA-N 0 0 154.217 0.399 10 0 ACAERN CC1(C)C[C@@H]1n1cnc(N)n1 307256213 345928051 /nfs/dbraw/zinc/92/80/51/345928051.db2.gz BWVAJTRCJFNUGO-YFKPBYRVSA-N 0 0 152.201 0.831 10 0 ACAERN Cc1nc([C@@H]2NC(=O)[C@@H](C)N2)cs1 307256904 345928059 /nfs/dbraw/zinc/92/80/59/345928059.db2.gz AWCKACBRVDOVHE-FBCQKBJTSA-N 0 0 197.263 0.558 10 0 ACAERN CC1(C)C[C@H]1n1cnc(N)n1 307256212 345928066 /nfs/dbraw/zinc/92/80/66/345928066.db2.gz BWVAJTRCJFNUGO-RXMQYKEDSA-N 0 0 152.201 0.831 10 0 ACAERN C[C@H]1C(=O)CC[C@H]1c1nnn(C)n1 307257641 345928239 /nfs/dbraw/zinc/92/82/39/345928239.db2.gz CGMLOFNUAZKZTF-PHDIDXHHSA-N 0 0 180.211 0.293 10 0 ACAERN CC[C@@H](O)CN1CCCN(C)C1=O 307257183 345928428 /nfs/dbraw/zinc/92/84/28/345928428.db2.gz FCIBHWCRHSUAJH-MRVPVSSYSA-N 0 0 186.255 0.515 10 0 ACAERN CC[C@H](O)CN1CCCN(C)C1=O 307257193 345928518 /nfs/dbraw/zinc/92/85/18/345928518.db2.gz FCIBHWCRHSUAJH-QMMMGPOBSA-N 0 0 186.255 0.515 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1c1nnn(C)n1 307257642 345928547 /nfs/dbraw/zinc/92/85/47/345928547.db2.gz CGMLOFNUAZKZTF-RITPCOANSA-N 0 0 180.211 0.293 10 0 ACAERN CNC(=O)C1CCC(C(N)=O)CC1 307256955 345928568 /nfs/dbraw/zinc/92/85/68/345928568.db2.gz AXTHGWDNMUJCQY-UHFFFAOYSA-N 0 0 184.239 0.024 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]1c1nnn(C)n1 307257640 345928655 /nfs/dbraw/zinc/92/86/55/345928655.db2.gz CGMLOFNUAZKZTF-NTSWFWBYSA-N 0 0 180.211 0.293 10 0 ACAERN CON[C@H](C)c1cn[nH]c1 307258089 345928878 /nfs/dbraw/zinc/92/88/78/345928878.db2.gz BVBGMMVJVRBELU-RXMQYKEDSA-N 0 0 141.174 0.622 10 0 ACAERN C[C@@H]1[C@@H](Nc2nnnn2C)C[C@H]1C 307258282 345928897 /nfs/dbraw/zinc/92/88/97/345928897.db2.gz CSPYQJRXBPEXRL-VQVTYTSYSA-N 0 0 181.243 0.667 10 0 ACAERN CON[C@@H](C)c1cn[nH]c1 307258090 345928913 /nfs/dbraw/zinc/92/89/13/345928913.db2.gz BVBGMMVJVRBELU-YFKPBYRVSA-N 0 0 141.174 0.622 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1c1nnn(C)n1 307258145 345929039 /nfs/dbraw/zinc/92/90/39/345929039.db2.gz CGMLOFNUAZKZTF-WDSKDSINSA-N 0 0 180.211 0.293 10 0 ACAERN C[C@@H]1C[C@@H](Nc2nnnn2C)[C@@H]1C 307258280 345929042 /nfs/dbraw/zinc/92/90/42/345929042.db2.gz CSPYQJRXBPEXRL-FSDSQADBSA-N 0 0 181.243 0.667 10 0 ACAERN C[C@@H](N[S@](C)=O)c1cn[nH]c1 307258099 345929083 /nfs/dbraw/zinc/92/90/83/345929083.db2.gz FJSBXKSJFWPYOP-GCXOYZPQSA-N 0 0 173.241 0.354 10 0 ACAERN CNC(=O)NC(=O)Cc1ccsc1 307258257 345929101 /nfs/dbraw/zinc/92/91/01/345929101.db2.gz CNUGMNLCLYXLGD-UHFFFAOYSA-N 0 0 198.247 0.746 10 0 ACAERN C[C@@H](N[S@@](C)=O)c1cn[nH]c1 307258094 345929111 /nfs/dbraw/zinc/92/91/11/345929111.db2.gz FJSBXKSJFWPYOP-BLTYZCFWSA-N 0 0 173.241 0.354 10 0 ACAERN CN(C)c1cc(C(N)=S)cnn1 307257829 345929125 /nfs/dbraw/zinc/92/91/25/345929125.db2.gz JWKSIWADTOEOPM-UHFFFAOYSA-N 0 0 182.252 0.177 10 0 ACAERN CCCN1C(=O)NCC(F)(F)C1=O 307258288 345929164 /nfs/dbraw/zinc/92/91/64/345929164.db2.gz FLYJOTZQTQHOSK-UHFFFAOYSA-N 0 0 192.165 0.584 10 0 ACAERN COC(=O)[C@@H](C)N1CC(C)(C)C1 307257844 345929176 /nfs/dbraw/zinc/92/91/76/345929176.db2.gz QBBCWUXZUFTTOX-SSDOTTSWSA-N 0 0 171.240 0.890 10 0 ACAERN C[C@H](N[S@@](C)=O)c1cn[nH]c1 307258101 345929202 /nfs/dbraw/zinc/92/92/02/345929202.db2.gz FJSBXKSJFWPYOP-ULHQUTTKSA-N 0 0 173.241 0.354 10 0 ACAERN C[C@H](N[S@](C)=O)c1cn[nH]c1 307258096 345929216 /nfs/dbraw/zinc/92/92/16/345929216.db2.gz FJSBXKSJFWPYOP-DYEAUMGKSA-N 0 0 173.241 0.354 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1Nc1nnnn1C 307258279 345929275 /nfs/dbraw/zinc/92/92/75/345929275.db2.gz CSPYQJRXBPEXRL-DSYKOEDSSA-N 0 0 181.243 0.667 10 0 ACAERN C[C@@H]1C[C@H](Nc2nnnn2C)[C@@H]1C 307258281 345929280 /nfs/dbraw/zinc/92/92/80/345929280.db2.gz CSPYQJRXBPEXRL-QYNIQEEDSA-N 0 0 181.243 0.667 10 0 ACAERN COC(=O)[C@H](C)N1CC(C)(C)C1 307257846 345929284 /nfs/dbraw/zinc/92/92/84/345929284.db2.gz QBBCWUXZUFTTOX-ZETCQYMHSA-N 0 0 171.240 0.890 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)[C@@]12CCOC2 307258622 345929551 /nfs/dbraw/zinc/92/95/51/345929551.db2.gz CCYGGVRQOTUXJW-FJXKBIBVSA-N 0 0 169.224 0.548 10 0 ACAERN O=C1CC(C(=O)NC2CC=CC2)C1 307258604 345929576 /nfs/dbraw/zinc/92/95/76/345929576.db2.gz BXSNJVFEBGHRLM-UHFFFAOYSA-N 0 0 179.219 0.800 10 0 ACAERN NC(=O)[C@@H]1Cc2ccncc2C1 307258728 345929616 /nfs/dbraw/zinc/92/96/16/345929616.db2.gz CVZAPLNZECCTIP-SSDOTTSWSA-N 0 0 162.192 0.282 10 0 ACAERN NC(=O)[C@H]1Cc2ccncc2C1 307258729 345929773 /nfs/dbraw/zinc/92/97/73/345929773.db2.gz CVZAPLNZECCTIP-ZETCQYMHSA-N 0 0 162.192 0.282 10 0 ACAERN C[C@H](NC(=O)C1(O)CCC1)C1CC1 307258931 345929776 /nfs/dbraw/zinc/92/97/76/345929776.db2.gz FZYLAAISDBBDIL-ZETCQYMHSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@]12CCOC2 307258623 345929780 /nfs/dbraw/zinc/92/97/80/345929780.db2.gz CCYGGVRQOTUXJW-ZKWXMUAHSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@]12CCOC2 307258620 345929809 /nfs/dbraw/zinc/92/98/09/345929809.db2.gz CCYGGVRQOTUXJW-ACLDMZEESA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)[C@]12CCOC2 307258621 345929934 /nfs/dbraw/zinc/92/99/34/345929934.db2.gz CCYGGVRQOTUXJW-BKPPORCPSA-N 0 0 169.224 0.548 10 0 ACAERN CC1(C)CCC[N@@H+]1C[C@@H](O)C(=O)[O-] 307259077 345930137 /nfs/dbraw/zinc/93/01/37/345930137.db2.gz KHPAXTKFNUVJTK-SSDOTTSWSA-N 0 0 187.239 0.306 10 0 ACAERN FC1(CNC2COC2)CCC1 307259681 345930183 /nfs/dbraw/zinc/93/01/83/345930183.db2.gz KWRINHCJBFJGMH-UHFFFAOYSA-N 0 0 159.204 0.867 10 0 ACAERN C[C@H](CC(F)F)N1C(=O)CN[C@H]1C 307259072 345930218 /nfs/dbraw/zinc/93/02/18/345930218.db2.gz KHLMXCYZXYSEDL-PHDIDXHHSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H](C)CC(F)F 307259073 345930225 /nfs/dbraw/zinc/93/02/25/345930225.db2.gz KHLMXCYZXYSEDL-RITPCOANSA-N 0 0 192.209 0.808 10 0 ACAERN CC1(C)CCC[N@@H+]1C[C@H](O)C(=O)[O-] 307259078 345930253 /nfs/dbraw/zinc/93/02/53/345930253.db2.gz KHPAXTKFNUVJTK-ZETCQYMHSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H](CC(F)F)N1C(=O)CN[C@H]1C 307259071 345930285 /nfs/dbraw/zinc/93/02/85/345930285.db2.gz KHLMXCYZXYSEDL-NTSWFWBYSA-N 0 0 192.209 0.808 10 0 ACAERN NC(=O)NC[C@@H]1C[C@@H]1C1CC1 307259599 345930346 /nfs/dbraw/zinc/93/03/46/345930346.db2.gz CSPBLTBUPGWPNA-NKWVEPMBSA-N 0 0 154.213 0.701 10 0 ACAERN NC(=O)NC[C@H]1C[C@@H]1C1CC1 307259600 345930381 /nfs/dbraw/zinc/93/03/81/345930381.db2.gz CSPBLTBUPGWPNA-RNFRBKRXSA-N 0 0 154.213 0.701 10 0 ACAERN CC(C)=CC(=O)NC1CN(C)C1 307259469 345930385 /nfs/dbraw/zinc/93/03/85/345930385.db2.gz GIUUNGVSJVXFGA-UHFFFAOYSA-N 0 0 168.240 0.383 10 0 ACAERN C[C@@H](CC(F)F)N1C(=O)CN[C@@H]1C 307259074 345930408 /nfs/dbraw/zinc/93/04/08/345930408.db2.gz KHLMXCYZXYSEDL-WDSKDSINSA-N 0 0 192.209 0.808 10 0 ACAERN CC1(C)C[C@H](N2CCC(=O)C2)CO1 307260199 345930911 /nfs/dbraw/zinc/93/09/11/345930911.db2.gz MFYOYEVHLXXELH-QMMMGPOBSA-N 0 0 183.251 0.829 10 0 ACAERN NC(=O)NC[C@H]1C[C@H]1C1CC1 307259601 345930487 /nfs/dbraw/zinc/93/04/87/345930487.db2.gz CSPBLTBUPGWPNA-RQJHMYQMSA-N 0 0 154.213 0.701 10 0 ACAERN OCc1nnc(NCCF)s1 307259710 345930803 /nfs/dbraw/zinc/93/08/03/345930803.db2.gz LAVYIOPXTZFEJK-UHFFFAOYSA-N 0 0 177.204 0.412 10 0 ACAERN O=C(NC1CC(F)(F)C1)[C@@H]1CCO1 307260470 345930838 /nfs/dbraw/zinc/93/08/38/345930838.db2.gz MWACJJNWMTUHLA-LURJTMIESA-N 0 0 191.177 0.689 10 0 ACAERN CC1CN(Cc2cc[nH]n2)C1 307259973 345930847 /nfs/dbraw/zinc/93/08/47/345930847.db2.gz LRGMMWCGIPJINO-UHFFFAOYSA-N 0 0 151.213 0.861 10 0 ACAERN CC1(C)C[C@@H](N2CCC(=O)C2)CO1 307260197 345930873 /nfs/dbraw/zinc/93/08/73/345930873.db2.gz MFYOYEVHLXXELH-MRVPVSSYSA-N 0 0 183.251 0.829 10 0 ACAERN CNc1nc(C(=O)OC)ncc1OC 307260448 345930998 /nfs/dbraw/zinc/93/09/98/345930998.db2.gz MSPISOUWCTZYEF-UHFFFAOYSA-N 0 0 197.194 0.314 10 0 ACAERN O=C(NC1CC(F)(F)C1)[C@H]1CCO1 307260471 345931082 /nfs/dbraw/zinc/93/10/82/345931082.db2.gz MWACJJNWMTUHLA-ZCFIWIBFSA-N 0 0 191.177 0.689 10 0 ACAERN C[C@H]1CCCCN1C(=O)CC(N)=O 307261272 345931341 /nfs/dbraw/zinc/93/13/41/345931341.db2.gz PCUNKEHATVQWKL-ZETCQYMHSA-N 0 0 184.239 0.263 10 0 ACAERN O=c1[nH]ccn1CCCF 307260967 345931573 /nfs/dbraw/zinc/93/15/73/345931573.db2.gz ULIZXBOFBJUCBA-UHFFFAOYSA-N 0 0 144.149 0.536 10 0 ACAERN COCC(=O)c1ccsn1 307260842 345931599 /nfs/dbraw/zinc/93/15/99/345931599.db2.gz NZAVTIRIJCFCGV-UHFFFAOYSA-N 0 0 157.194 0.972 10 0 ACAERN C[C@H](CO)[C@H]1CSCC1=O 307261788 345931886 /nfs/dbraw/zinc/93/18/86/345931886.db2.gz QNZZUTOVBDEMHA-PHDIDXHHSA-N 0 0 160.238 0.547 10 0 ACAERN C[C@@H](CO)[C@H]1CSCC1=O 307261787 345931890 /nfs/dbraw/zinc/93/18/90/345931890.db2.gz QNZZUTOVBDEMHA-NTSWFWBYSA-N 0 0 160.238 0.547 10 0 ACAERN Cn1ccc(NCCCO)cc1=O 307261777 345931907 /nfs/dbraw/zinc/93/19/07/345931907.db2.gz VULVAQUKGYKGOM-UHFFFAOYSA-N 0 0 182.223 0.180 10 0 ACAERN C[C@@H](CO)[C@@H]1CSCC1=O 307261790 345931996 /nfs/dbraw/zinc/93/19/96/345931996.db2.gz QNZZUTOVBDEMHA-WDSKDSINSA-N 0 0 160.238 0.547 10 0 ACAERN CC=C(C)C(=O)Nc1nc[nH]n1 307261655 345932019 /nfs/dbraw/zinc/93/20/19/345932019.db2.gz QDUXZPPDLSDTGL-HYXAFXHYSA-N 0 0 166.184 0.709 10 0 ACAERN O=C(NCC1CC1)Nc1cn[nH]c1 307262120 345932096 /nfs/dbraw/zinc/93/20/96/345932096.db2.gz RGSSNMZGUWRLKZ-UHFFFAOYSA-N 0 0 180.211 0.941 10 0 ACAERN C[C@H](CO)[C@@H]1CSCC1=O 307261789 345932175 /nfs/dbraw/zinc/93/21/75/345932175.db2.gz QNZZUTOVBDEMHA-RITPCOANSA-N 0 0 160.238 0.547 10 0 ACAERN O=C1CCO[C@H](c2cncnc2)C1 307261399 345932296 /nfs/dbraw/zinc/93/22/96/345932296.db2.gz VACSWPRBTBWRJF-VIFPVBQESA-N 0 0 178.191 0.897 10 0 ACAERN O=C1CCO[C@@H](c2cncnc2)C1 307261398 345932350 /nfs/dbraw/zinc/93/23/50/345932350.db2.gz VACSWPRBTBWRJF-SECBINFHSA-N 0 0 178.191 0.897 10 0 ACAERN Cc1ccn(Cc2ncc[nH]2)c(=O)n1 307263048 345932507 /nfs/dbraw/zinc/93/25/07/345932507.db2.gz UTTPBAOURHVIQR-UHFFFAOYSA-N 0 0 190.206 0.323 10 0 ACAERN C[C@H]1NC(=O)C[C@]12COCC2(C)C 307262473 345932510 /nfs/dbraw/zinc/93/25/10/345932510.db2.gz WXYKMHVGWOCGSR-XCBNKYQSSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1NC(=O)C[C@@]12COCC2(C)C 307262469 345932522 /nfs/dbraw/zinc/93/25/22/345932522.db2.gz WXYKMHVGWOCGSR-GMSGAONNSA-N 0 0 183.251 0.938 10 0 ACAERN CNC(=O)c1n[nH]c(=S)n1C1CC1 307262301 345932524 /nfs/dbraw/zinc/93/25/24/345932524.db2.gz RWRYYBTWMZDEGH-UHFFFAOYSA-N 0 0 198.251 0.261 10 0 ACAERN C[C@@H]1NC(=O)C[C@@]12COCC2(C)C 307262471 345932527 /nfs/dbraw/zinc/93/25/27/345932527.db2.gz WXYKMHVGWOCGSR-OIBJUYFYSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1cc(CNC(=S)NN)ccn1 307262384 345932615 /nfs/dbraw/zinc/93/26/15/345932615.db2.gz WSJMYONUZRBCBZ-UHFFFAOYSA-N 0 0 196.279 0.228 10 0 ACAERN CC[S@@](=O)Nc1ncc[nH]1 307262860 345932696 /nfs/dbraw/zinc/93/26/96/345932696.db2.gz AANMPFVDOYJILL-SNVBAGLBSA-N 0 0 159.214 0.505 10 0 ACAERN C[C@@H]1NC(=O)C[C@]12COCC2(C)C 307262475 345932733 /nfs/dbraw/zinc/93/27/33/345932733.db2.gz WXYKMHVGWOCGSR-XVKPBYJWSA-N 0 0 183.251 0.938 10 0 ACAERN CC[C@@](C)(CNO)OC 307263122 345932770 /nfs/dbraw/zinc/93/27/70/345932770.db2.gz YBEMJIMBRFSYDK-LURJTMIESA-N 0 0 133.191 0.780 10 0 ACAERN CC[S@](=O)Nc1ncc[nH]1 307262859 345932837 /nfs/dbraw/zinc/93/28/37/345932837.db2.gz AANMPFVDOYJILL-JTQLQIEISA-N 0 0 159.214 0.505 10 0 ACAERN O=C1CNC(=O)N1[C@H]1C[C@@H]1C1CC1 307263374 345933096 /nfs/dbraw/zinc/93/30/96/345933096.db2.gz VILBEXCLFVVOQW-RQJHMYQMSA-N 0 0 180.207 0.337 10 0 ACAERN Cn1nncc1[C@@H]1NC(C)(C)CS1 307263211 345933119 /nfs/dbraw/zinc/93/31/19/345933119.db2.gz AXACZFONSWNURD-SSDOTTSWSA-N 0 0 198.295 0.929 10 0 ACAERN CNc1cc(-c2ccncn2)[nH]n1 307263478 345933176 /nfs/dbraw/zinc/93/31/76/345933176.db2.gz YTRUJSJSQRYQCB-UHFFFAOYSA-N 0 0 175.195 0.908 10 0 ACAERN O=C1CNC(=O)N1[C@H]1C[C@H]1C1CC1 307263372 345933179 /nfs/dbraw/zinc/93/31/79/345933179.db2.gz VILBEXCLFVVOQW-BQBZGAKWSA-N 0 0 180.207 0.337 10 0 ACAERN CNC(=O)Oc1ccc(OC)cc1N 307263479 345933212 /nfs/dbraw/zinc/93/32/12/345933212.db2.gz YTTXOLFQUVWICX-UHFFFAOYSA-N 0 0 196.206 0.996 10 0 ACAERN CNC(=O)NC1CCC(CO)CC1 307263176 345933298 /nfs/dbraw/zinc/93/32/98/345933298.db2.gz YHPQXBLIFJUBIB-UHFFFAOYSA-N 0 0 186.255 0.467 10 0 ACAERN OC1CN(Cc2ccnc(Cl)n2)C1 307263548 345933318 /nfs/dbraw/zinc/93/33/18/345933318.db2.gz VKQBRZDTQFJVBR-UHFFFAOYSA-N 0 0 199.641 0.307 10 0 ACAERN C[C@@H](CO)N1CCCC(=O)C1 307263429 345933393 /nfs/dbraw/zinc/93/33/93/345933393.db2.gz YMQZZKIOXLXMNC-ZETCQYMHSA-N 0 0 157.213 0.032 10 0 ACAERN Cn1nncc1[C@H]1NC(C)(C)CS1 307263212 345933404 /nfs/dbraw/zinc/93/34/04/345933404.db2.gz AXACZFONSWNURD-ZETCQYMHSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@H](CO)N1CCCC(=O)C1 307263428 345933409 /nfs/dbraw/zinc/93/34/09/345933409.db2.gz YMQZZKIOXLXMNC-SSDOTTSWSA-N 0 0 157.213 0.032 10 0 ACAERN O=C1CNC(=O)N1[C@@H]1C[C@@H]1C1CC1 307263373 345933444 /nfs/dbraw/zinc/93/34/44/345933444.db2.gz VILBEXCLFVVOQW-RNFRBKRXSA-N 0 0 180.207 0.337 10 0 ACAERN CC1(C)OCC[C@@H]1n1cnc(N)n1 307264360 345933795 /nfs/dbraw/zinc/93/37/95/345933795.db2.gz AXGHDLHSDBPLNL-LURJTMIESA-N 0 0 182.227 0.600 10 0 ACAERN CC1(C)OCC[C@H]1n1cnc(N)n1 307264362 345933951 /nfs/dbraw/zinc/93/39/51/345933951.db2.gz AXGHDLHSDBPLNL-ZCFIWIBFSA-N 0 0 182.227 0.600 10 0 ACAERN CNC(=O)N1CCCOC[C@H]1C 307264563 345934062 /nfs/dbraw/zinc/93/40/62/345934062.db2.gz FRBPABHEWRPCNY-SSDOTTSWSA-N 0 0 172.228 0.437 10 0 ACAERN O=c1[nH]nc(-c2ccsn2)s1 307263827 345934081 /nfs/dbraw/zinc/93/40/81/345934081.db2.gz WMFWMSCIFIDTEP-UHFFFAOYSA-N 0 0 185.233 0.955 10 0 ACAERN CC(C)(O)CCNc1nccnc1N 307265132 345934364 /nfs/dbraw/zinc/93/43/64/345934364.db2.gz YCISVCGBAZYOKH-UHFFFAOYSA-N 0 0 196.254 0.632 10 0 ACAERN O[C@@H]1CC[C@H](Nc2cnccn2)C1 307265106 345934428 /nfs/dbraw/zinc/93/44/28/345934428.db2.gz YAGHCOMBRYQIIE-JGVFFNPUSA-N 0 0 179.223 0.802 10 0 ACAERN Cc1nc([C@@H](C)NN)co1 307265514 345934523 /nfs/dbraw/zinc/93/45/23/345934523.db2.gz FCADHVTXIJGYOJ-SCSAIBSYSA-N 0 0 141.174 0.507 10 0 ACAERN CC(C)C1(C(=O)[O-])C[NH2+]C1 307266026 345935027 /nfs/dbraw/zinc/93/50/27/345935027.db2.gz KPVFBHUECURDIG-UHFFFAOYSA-N 0 0 143.186 0.317 10 0 ACAERN Cc1cnn(C)c1-c1nsc(N)n1 307265919 345935060 /nfs/dbraw/zinc/93/50/60/345935060.db2.gz FQCAAVKDCDXYON-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN NCc1nnc(-c2ccncn2)s1 307265580 345935074 /nfs/dbraw/zinc/93/50/74/345935074.db2.gz YJBYIFFYCCEJMG-UHFFFAOYSA-N 0 0 193.235 0.454 10 0 ACAERN Cn1ncc(C(=O)c2ccsn2)n1 307266009 345935142 /nfs/dbraw/zinc/93/51/42/345935142.db2.gz KOLGOTIBRZBOKZ-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cn1ccnc1C(=O)NC1CCC1 307266076 345935152 /nfs/dbraw/zinc/93/51/52/345935152.db2.gz ZBIGYUIUZJCJIF-UHFFFAOYSA-N 0 0 179.223 0.702 10 0 ACAERN O=C(N[C@H]1CCOC1)C1(F)CCC1 307266350 345935487 /nfs/dbraw/zinc/93/54/87/345935487.db2.gz DEDHPUHTXSDIPR-ZETCQYMHSA-N 0 0 187.214 0.784 10 0 ACAERN CNC(=S)NOC1CCC1 307266853 345935504 /nfs/dbraw/zinc/93/55/04/345935504.db2.gz DKDAPXNUAQEKRP-UHFFFAOYSA-N 0 0 160.242 0.564 10 0 ACAERN c1nsc(NCc2cn[nH]n2)n1 307266630 345935534 /nfs/dbraw/zinc/93/55/34/345935534.db2.gz KUWUHRNYCIKYBA-UHFFFAOYSA-N 0 0 182.212 0.268 10 0 ACAERN CNC(=S)NCc1ncoc1C 307267092 345935572 /nfs/dbraw/zinc/93/55/72/345935572.db2.gz LABMEIRGEMRXCG-UHFFFAOYSA-N 0 0 185.252 0.577 10 0 ACAERN O=C(N[C@@H]1CCOC1)C1(F)CCC1 307266348 345935692 /nfs/dbraw/zinc/93/56/92/345935692.db2.gz DEDHPUHTXSDIPR-SSDOTTSWSA-N 0 0 187.214 0.784 10 0 ACAERN COC(=O)[C@@]1(N)COC(C)(C)C1 307266298 345935728 /nfs/dbraw/zinc/93/57/28/345935728.db2.gz ZWUDJLCIUJCHEA-QMMMGPOBSA-N 0 0 173.212 0.056 10 0 ACAERN NNC(=S)N[C@H]1C[C@@H]2C[C@@H]2C1 307266283 345935745 /nfs/dbraw/zinc/93/57/45/345935745.db2.gz ZUJSBLMYTNCGRB-FPFOFBBKSA-N 0 0 171.269 0.123 10 0 ACAERN COc1cc(N)nc(F)c1 307266728 345935779 /nfs/dbraw/zinc/93/57/79/345935779.db2.gz HHLSFYXIFKFSRJ-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN COC(=O)[C@]1(N)COC(C)(C)C1 307266297 345935798 /nfs/dbraw/zinc/93/57/98/345935798.db2.gz ZWUDJLCIUJCHEA-MRVPVSSYSA-N 0 0 173.212 0.056 10 0 ACAERN CCCNC(=O)C1=CCCO1 307267251 345936089 /nfs/dbraw/zinc/93/60/89/345936089.db2.gz DQWYVTSTTKMQNW-UHFFFAOYSA-N 0 0 155.197 0.817 10 0 ACAERN Cn1c(Cl)cnc1CNC#N 307267182 345936365 /nfs/dbraw/zinc/93/63/65/345936365.db2.gz LFNFJDJDDMPFAS-UHFFFAOYSA-N 0 0 170.603 0.644 10 0 ACAERN NC(=S)NCc1cocn1 307267543 345936394 /nfs/dbraw/zinc/93/63/94/345936394.db2.gz LHWBJDQXIOTWOH-UHFFFAOYSA-N 0 0 157.198 0.008 10 0 ACAERN Cc1nc(CO)ccc1N 307267973 345936629 /nfs/dbraw/zinc/93/66/29/345936629.db2.gz JRGWUIBNDJSMOI-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN COC(=O)NCc1cnns1 307269551 345937018 /nfs/dbraw/zinc/93/70/18/345937018.db2.gz MPJPDCUFQGXXAK-UHFFFAOYSA-N 0 0 173.197 0.394 10 0 ACAERN C[C@H]1CCC[C@@]12COCC(=O)N2 307268986 345937028 /nfs/dbraw/zinc/93/70/28/345937028.db2.gz GMJNDBYXAOUXHQ-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN O=C(NC1CC1)N1CCSC1 307269237 345937108 /nfs/dbraw/zinc/93/71/08/345937108.db2.gz GQDJBTONAFSJDQ-UHFFFAOYSA-N 0 0 172.253 0.865 10 0 ACAERN C[C@H]1CCC[C@]12COCC(=O)N2 307268985 345937150 /nfs/dbraw/zinc/93/71/50/345937150.db2.gz GMJNDBYXAOUXHQ-CBAPKCEASA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1CCC[C@@]12COCC(=O)N2 307268987 345937157 /nfs/dbraw/zinc/93/71/57/345937157.db2.gz GMJNDBYXAOUXHQ-VXNVDRBHSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1CCC[C@]12COCC(=O)N2 307268984 345937185 /nfs/dbraw/zinc/93/71/85/345937185.db2.gz GMJNDBYXAOUXHQ-APPZFPTMSA-N 0 0 169.224 0.692 10 0 ACAERN Clc1n[nH]c(Cn2ccnc2)n1 307269378 345937263 /nfs/dbraw/zinc/93/72/63/345937263.db2.gz NBGJUSZXKRFAPS-UHFFFAOYSA-N 0 0 183.602 0.703 10 0 ACAERN Cc1ccn(Cc2cn[nH]c2)c(=O)c1 307270491 345937534 /nfs/dbraw/zinc/93/75/34/345937534.db2.gz ACCNCLCRTJCKSX-UHFFFAOYSA-N 0 0 189.218 0.928 10 0 ACAERN O[C@@]1(c2ccns2)CCC[NH2+]C1 307270126 345937578 /nfs/dbraw/zinc/93/75/78/345937578.db2.gz MXUBBQIMNYQCEM-QMMMGPOBSA-N 0 0 184.264 0.714 10 0 ACAERN C[C@H]1CCN(CC(N)=S)C1=O 307270184 345937600 /nfs/dbraw/zinc/93/76/00/345937600.db2.gz NBEGBRBPWKDPIA-YFKPBYRVSA-N 0 0 172.253 0.141 10 0 ACAERN C=CC(=O)Nc1ncccc1C[NH3+] 307270718 345937604 /nfs/dbraw/zinc/93/76/04/345937604.db2.gz HVNOYHFJUSNHJD-UHFFFAOYSA-N 0 0 177.207 0.665 10 0 ACAERN Cn1ncc(-c2ncc[nH]c2=S)n1 307269958 345937734 /nfs/dbraw/zinc/93/77/34/345937734.db2.gz HJWGAKVOMZUWQH-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN CNC(=S)N[C@H](C)CF 307270097 345937745 /nfs/dbraw/zinc/93/77/45/345937745.db2.gz HNHZZWBQWPCLFS-SCSAIBSYSA-N 0 0 150.222 0.438 10 0 ACAERN C[C@@H]1CCN(CC(N)=S)C1=O 307270183 345937819 /nfs/dbraw/zinc/93/78/19/345937819.db2.gz NBEGBRBPWKDPIA-RXMQYKEDSA-N 0 0 172.253 0.141 10 0 ACAERN O[C@]1(c2ccns2)CCC[NH2+]C1 307270125 345937903 /nfs/dbraw/zinc/93/79/03/345937903.db2.gz MXUBBQIMNYQCEM-MRVPVSSYSA-N 0 0 184.264 0.714 10 0 ACAERN CCN1C(=O)N=C(N)C12CSC2 307271478 345938329 /nfs/dbraw/zinc/93/83/29/345938329.db2.gz NLCOTQVLBBKXFN-UHFFFAOYSA-N 0 0 185.252 0.285 10 0 ACAERN CC1(C)CC[C@@]12COC(N)=N2 307271032 345938330 /nfs/dbraw/zinc/93/83/30/345938330.db2.gz BKCVTNCFZIBRSW-MRVPVSSYSA-N 0 0 154.213 0.890 10 0 ACAERN NNCc1ccccc1N 307271895 345938401 /nfs/dbraw/zinc/93/84/01/345938401.db2.gz ITEMHIBDYSLADM-UHFFFAOYSA-N 0 0 137.186 0.232 10 0 ACAERN CC1(C)CC[C@]12COC(N)=N2 307271033 345938403 /nfs/dbraw/zinc/93/84/03/345938403.db2.gz BKCVTNCFZIBRSW-QMMMGPOBSA-N 0 0 154.213 0.890 10 0 ACAERN CNC(=O)C1CC2(CC(=O)C2)C1 307271296 345938429 /nfs/dbraw/zinc/93/84/29/345938429.db2.gz IJWATJSQGWNGOD-UHFFFAOYSA-N 0 0 167.208 0.492 10 0 ACAERN CC(C)[C@@H](NN)C1=COCC1 307271865 345938461 /nfs/dbraw/zinc/93/84/61/345938461.db2.gz CLTNMTMSNCZNTH-MRVPVSSYSA-N 0 0 156.229 0.779 10 0 ACAERN Cc1ccc(N)nc1CO 307273697 345939706 /nfs/dbraw/zinc/93/97/06/345939706.db2.gz JZDPKQXQYMJPMH-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN CC(=O)[C@@H]1CCS(=O)(=O)[C@H]1C 307275243 345940813 /nfs/dbraw/zinc/94/08/13/345940813.db2.gz PGVOFKHINVRXPX-BQBZGAKWSA-N 0 0 176.237 0.399 10 0 ACAERN C[C@@H]1C[C@]2(COC(N)=N2)[C@@H]1C 307274557 345940819 /nfs/dbraw/zinc/94/08/19/345940819.db2.gz NPHRLHREMZDDKH-JKMUOGBPSA-N 0 0 154.213 0.746 10 0 ACAERN CC(=O)[C@H]1CCS(=O)(=O)[C@@H]1C 307275245 345940919 /nfs/dbraw/zinc/94/09/19/345940919.db2.gz PGVOFKHINVRXPX-RNFRBKRXSA-N 0 0 176.237 0.399 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12COC(N)=N2 307274554 345940930 /nfs/dbraw/zinc/94/09/30/345940930.db2.gz NPHRLHREMZDDKH-CHKWXVPMSA-N 0 0 154.213 0.746 10 0 ACAERN C[C@@H]1C[C@@]2(COC(N)=N2)[C@@H]1C 307274553 345940947 /nfs/dbraw/zinc/94/09/47/345940947.db2.gz NPHRLHREMZDDKH-ATRFCDNQSA-N 0 0 154.213 0.746 10 0 ACAERN CCN(O)c1nc(N)ns1 307275184 345940997 /nfs/dbraw/zinc/94/09/97/345940997.db2.gz PCDSJGPJMJJEQE-UHFFFAOYSA-N 0 0 160.202 0.336 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12COC(N)=N2 307274556 345941043 /nfs/dbraw/zinc/94/10/43/345941043.db2.gz NPHRLHREMZDDKH-GKROBHDKSA-N 0 0 154.213 0.746 10 0 ACAERN CC(=O)[C@@H]1CCS(=O)(=O)[C@@H]1C 307275246 345941077 /nfs/dbraw/zinc/94/10/77/345941077.db2.gz PGVOFKHINVRXPX-RQJHMYQMSA-N 0 0 176.237 0.399 10 0 ACAERN CC(=O)[C@H]1CCS(=O)(=O)[C@H]1C 307275244 345941132 /nfs/dbraw/zinc/94/11/32/345941132.db2.gz PGVOFKHINVRXPX-NKWVEPMBSA-N 0 0 176.237 0.399 10 0 ACAERN Cn1cc([C@@H]2NCCCS2)nn1 307275650 345941469 /nfs/dbraw/zinc/94/14/69/345941469.db2.gz RVOPXHJNFRWFFS-SSDOTTSWSA-N 0 0 184.268 0.540 10 0 ACAERN C[C@H](N1CC(=O)CC1=O)C(C)(F)F 307275641 345941479 /nfs/dbraw/zinc/94/14/79/345941479.db2.gz RTPZWDALMDVDJH-YFKPBYRVSA-N 0 0 191.177 0.832 10 0 ACAERN C[C@@H](N1CC(=O)CC1=O)C(C)(F)F 307275640 345941532 /nfs/dbraw/zinc/94/15/32/345941532.db2.gz RTPZWDALMDVDJH-RXMQYKEDSA-N 0 0 191.177 0.832 10 0 ACAERN Cn1cc([C@H]2NCCCS2)nn1 307275651 345941537 /nfs/dbraw/zinc/94/15/37/345941537.db2.gz RVOPXHJNFRWFFS-ZETCQYMHSA-N 0 0 184.268 0.540 10 0 ACAERN Cc1cnc(N)nc1NCCF 307275346 345941574 /nfs/dbraw/zinc/94/15/74/345941574.db2.gz QLDIRGFJFSNKAQ-UHFFFAOYSA-N 0 0 170.191 0.749 10 0 ACAERN CC1(C)OCc2[nH+]c(N)[nH]c21 307275648 345941689 /nfs/dbraw/zinc/94/16/89/345941689.db2.gz RUKKDLGCLVPFON-UHFFFAOYSA-N 0 0 153.185 0.757 10 0 ACAERN CC[C@H]1C[C@@H]1CNC(=S)NN 307276575 345942205 /nfs/dbraw/zinc/94/22/05/345942205.db2.gz XASRWXIOOKNBHP-NTSWFWBYSA-N 0 0 173.285 0.370 10 0 ACAERN Cc1cc(CO)c(N)cn1 307276260 345942300 /nfs/dbraw/zinc/94/23/00/345942300.db2.gz VLCIVEVVEWHTBQ-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN c1cnn(Cc2cn[nH]c2)c1 307276445 345942414 /nfs/dbraw/zinc/94/24/14/345942414.db2.gz WCKCVGIQQGEFJP-UHFFFAOYSA-N 0 0 148.169 0.655 10 0 ACAERN CC[C@H]1C[C@H]1CNC(=S)NN 307276577 345942443 /nfs/dbraw/zinc/94/24/43/345942443.db2.gz XASRWXIOOKNBHP-WDSKDSINSA-N 0 0 173.285 0.370 10 0 ACAERN COC1CN(C(=O)NC2CCC2)C1 307277130 345942458 /nfs/dbraw/zinc/94/24/58/345942458.db2.gz ZOYMKKCLHUMVRD-UHFFFAOYSA-N 0 0 184.239 0.579 10 0 ACAERN Nc1ccnc(CO)c1Cl 307276923 345942465 /nfs/dbraw/zinc/94/24/65/345942465.db2.gz YRJYEUSCWGPDRP-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN CC[C@@H]1C[C@@H]1CNC(=S)NN 307276576 345942479 /nfs/dbraw/zinc/94/24/79/345942479.db2.gz XASRWXIOOKNBHP-PHDIDXHHSA-N 0 0 173.285 0.370 10 0 ACAERN N#CNCc1ccc(=O)[nH]c1 307276385 345942489 /nfs/dbraw/zinc/94/24/89/345942489.db2.gz QLKDKDRMFZLDKE-UHFFFAOYSA-N 0 0 149.153 0.358 10 0 ACAERN Nc1nc(CN2CC[C@@H](O)C2)cs1 307277582 345942973 /nfs/dbraw/zinc/94/29/73/345942973.db2.gz RWCJEQRWIRAZLS-SSDOTTSWSA-N 0 0 199.279 0.292 10 0 ACAERN Nc1ncn([C@H]2CCCSC2)n1 307277441 345943034 /nfs/dbraw/zinc/94/30/34/345943034.db2.gz RMWPYZXXVDVWSR-LURJTMIESA-N 0 0 184.268 0.928 10 0 ACAERN Nc1nc(CN2CC[C@H](O)C2)cs1 307277583 345943036 /nfs/dbraw/zinc/94/30/36/345943036.db2.gz RWCJEQRWIRAZLS-ZETCQYMHSA-N 0 0 199.279 0.292 10 0 ACAERN Nc1ncn([C@@H]2CCCSC2)n1 307277442 345943138 /nfs/dbraw/zinc/94/31/38/345943138.db2.gz RMWPYZXXVDVWSR-ZCFIWIBFSA-N 0 0 184.268 0.928 10 0 ACAERN C[C@H]1CN(CCF)C(=O)NC1=O 307278626 345943432 /nfs/dbraw/zinc/94/34/32/345943432.db2.gz UZRZRGSVKUNQHQ-YFKPBYRVSA-N 0 0 174.175 0.144 10 0 ACAERN Cc1ncc(CN2CCNC2=O)o1 307279000 345943496 /nfs/dbraw/zinc/94/34/96/345943496.db2.gz VVYNQIJEGDBNBX-UHFFFAOYSA-N 0 0 181.195 0.508 10 0 ACAERN O=C1CCN(Cc2cocn2)C1 307279159 345943514 /nfs/dbraw/zinc/94/35/14/345943514.db2.gz WJQIGNZWAGYAID-UHFFFAOYSA-N 0 0 166.180 0.449 10 0 ACAERN Cn1ncc([C@H](O)c2ccsn2)n1 307278676 345943598 /nfs/dbraw/zinc/94/35/98/345943598.db2.gz VDIZGLZIYJACFK-SSDOTTSWSA-N 0 0 196.235 0.353 10 0 ACAERN C=C(Cl)C(=O)NC(C)(C)CO 307278642 345943620 /nfs/dbraw/zinc/94/36/20/345943620.db2.gz VAABJDVJEHVDIB-UHFFFAOYSA-N 0 0 177.631 0.626 10 0 ACAERN Cc1n[nH]c([C@H]2[C@@H]3COC[C@@H]32)n1 307278661 345943623 /nfs/dbraw/zinc/94/36/23/345943623.db2.gz VBSYBLIKLLZQGK-ZMONIFLSSA-N 0 0 165.196 0.473 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1nccs1 307279066 345943659 /nfs/dbraw/zinc/94/36/59/345943659.db2.gz WBEYCBNPEUECBP-NTSWFWBYSA-N 0 0 182.248 0.993 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1nccs1 307279069 345943672 /nfs/dbraw/zinc/94/36/72/345943672.db2.gz WBEYCBNPEUECBP-WDSKDSINSA-N 0 0 182.248 0.993 10 0 ACAERN C[C@@H]1CN(CCF)C(=O)NC1=O 307278625 345943714 /nfs/dbraw/zinc/94/37/14/345943714.db2.gz UZRZRGSVKUNQHQ-RXMQYKEDSA-N 0 0 174.175 0.144 10 0 ACAERN Cn1ncc([C@@H](O)c2ccsn2)n1 307278677 345943729 /nfs/dbraw/zinc/94/37/29/345943729.db2.gz VDIZGLZIYJACFK-ZETCQYMHSA-N 0 0 196.235 0.353 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1nccs1 307279067 345943758 /nfs/dbraw/zinc/94/37/58/345943758.db2.gz WBEYCBNPEUECBP-PHDIDXHHSA-N 0 0 182.248 0.993 10 0 ACAERN CC1(C)SC[C@@H]1Nc1n[nH]c(N)n1 307280083 345944022 /nfs/dbraw/zinc/94/40/22/345944022.db2.gz YHTQKVLNTAJBPR-BYPYZUCNSA-N 0 0 199.283 0.693 10 0 ACAERN CC(=O)c1nc(CC(N)=O)sc1C 307280227 345944278 /nfs/dbraw/zinc/94/42/78/345944278.db2.gz YNRBBXKDPFYCKA-UHFFFAOYSA-N 0 0 198.247 0.682 10 0 ACAERN C=Cc1ncc(F)c(N)n1 307280350 345944343 /nfs/dbraw/zinc/94/43/43/345944343.db2.gz YWGLAZOSEHGUTR-UHFFFAOYSA-N 0 0 139.133 0.841 10 0 ACAERN CC1(C)SC[C@H]1Nc1n[nH]c(N)n1 307280084 345944381 /nfs/dbraw/zinc/94/43/81/345944381.db2.gz YHTQKVLNTAJBPR-SCSAIBSYSA-N 0 0 199.283 0.693 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)c1cn(C)nn1 307281253 345944676 /nfs/dbraw/zinc/94/46/76/345944676.db2.gz GZPYGVPNSSKRQU-WDSKDSINSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)c1cn(C)nn1 307281248 345944740 /nfs/dbraw/zinc/94/47/40/345944740.db2.gz GZPYGVPNSSKRQU-PHDIDXHHSA-N 0 0 165.196 0.654 10 0 ACAERN C[C@H](NC1COC1)C(F)(F)F 307281078 345944968 /nfs/dbraw/zinc/94/49/68/345944968.db2.gz AIMIIDJQEHVDOC-BYPYZUCNSA-N 0 0 169.146 0.926 10 0 ACAERN CC[C@H](C1CC1)N1CC(=O)NC1=O 307281478 345945018 /nfs/dbraw/zinc/94/50/18/345945018.db2.gz JZLLLHLJSIBWIU-SSDOTTSWSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)c1cn(C)nn1 307281251 345945024 /nfs/dbraw/zinc/94/50/24/345945024.db2.gz GZPYGVPNSSKRQU-RITPCOANSA-N 0 0 165.196 0.654 10 0 ACAERN Cc1cc(C=O)nc(CN2CCC2)n1 307281409 345945090 /nfs/dbraw/zinc/94/50/90/345945090.db2.gz CIWNKSNWLLPDAN-UHFFFAOYSA-N 0 0 191.234 0.803 10 0 ACAERN CC[C@@H](C1CC1)N1CC(=O)NC1=O 307281479 345945177 /nfs/dbraw/zinc/94/51/77/345945177.db2.gz JZLLLHLJSIBWIU-ZETCQYMHSA-N 0 0 182.223 0.727 10 0 ACAERN CCN(C)C(=O)[C@@H]1CCC(=O)O1 307282322 345945415 /nfs/dbraw/zinc/94/54/15/345945415.db2.gz IJEGMUXRFWXLFN-LURJTMIESA-N 0 0 171.196 0.170 10 0 ACAERN CCN(C)C(=O)[C@H]1CCC(=O)O1 307282323 345945540 /nfs/dbraw/zinc/94/55/40/345945540.db2.gz IJEGMUXRFWXLFN-ZCFIWIBFSA-N 0 0 171.196 0.170 10 0 ACAERN OC[C@H]1CC[C@@H](c2csnn2)O1 307283129 345945880 /nfs/dbraw/zinc/94/58/80/345945880.db2.gz IAEZRIPSZPPAPD-VDTYLAMSSA-N 0 0 186.236 0.751 10 0 ACAERN OC[C@@H]1CC[C@@H](c2csnn2)O1 307283125 345945896 /nfs/dbraw/zinc/94/58/96/345945896.db2.gz IAEZRIPSZPPAPD-FSPLSTOPSA-N 0 0 186.236 0.751 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCCOC1 307282667 345945923 /nfs/dbraw/zinc/94/59/23/345945923.db2.gz IWHPHTNRMNPTOP-HLTSFMKQSA-N 0 0 183.251 0.938 10 0 ACAERN OC[C@@H]1CC[C@H](c2csnn2)O1 307283123 345945945 /nfs/dbraw/zinc/94/59/45/345945945.db2.gz IAEZRIPSZPPAPD-CAHLUQPWSA-N 0 0 186.236 0.751 10 0 ACAERN Cn1ncnc1[C@H](O)c1nccs1 307282619 345946067 /nfs/dbraw/zinc/94/60/67/345946067.db2.gz IROUXUKPLVDYII-YFKPBYRVSA-N 0 0 196.235 0.353 10 0 ACAERN CC(C)Sc1nnc(CO)n1C 307282611 345946086 /nfs/dbraw/zinc/94/60/86/345946086.db2.gz IQZXHXYOCHNWME-UHFFFAOYSA-N 0 0 187.268 0.808 10 0 ACAERN Nc1n[nH]c(C2CC(F)(F)C2)n1 307282862 345946120 /nfs/dbraw/zinc/94/61/20/345946120.db2.gz LHBCDDXYKRQCOX-UHFFFAOYSA-N 0 0 174.154 0.900 10 0 ACAERN OC[C@H]1CC[C@H](c2csnn2)O1 307283127 345946121 /nfs/dbraw/zinc/94/61/21/345946121.db2.gz IAEZRIPSZPPAPD-IYSWYEEDSA-N 0 0 186.236 0.751 10 0 ACAERN NC(=O)c1cccn1C1CC1 307283121 345946142 /nfs/dbraw/zinc/94/61/42/345946142.db2.gz IAASJRAYLYSNIE-UHFFFAOYSA-N 0 0 150.181 0.922 10 0 ACAERN CC[S@@](=O)N1Cc2c[nH]nc2C1 307284095 345946501 /nfs/dbraw/zinc/94/65/01/345946501.db2.gz MPXBLKHPTRUQLV-GFCCVEGCSA-N 0 0 185.252 0.409 10 0 ACAERN CO[C@H](C)[C@H](C)NC(C)=O 307284209 345946521 /nfs/dbraw/zinc/94/65/21/345946521.db2.gz JERDVWIUTFWDAS-NTSWFWBYSA-N 0 0 145.202 0.546 10 0 ACAERN CC[S@](=O)N1Cc2c[nH]nc2C1 307284096 345946564 /nfs/dbraw/zinc/94/65/64/345946564.db2.gz MPXBLKHPTRUQLV-LBPRGKRZSA-N 0 0 185.252 0.409 10 0 ACAERN Cn1cccc(-c2cc[nH]n2)c1=O 307283812 345946612 /nfs/dbraw/zinc/94/66/12/345946612.db2.gz MNQLOKPLQVEEEI-UHFFFAOYSA-N 0 0 175.191 0.775 10 0 ACAERN Cn1cc(C(=O)CC(F)(F)F)nn1 307283469 345946616 /nfs/dbraw/zinc/94/66/16/345946616.db2.gz IGXZCNYVDCYUHD-UHFFFAOYSA-N 0 0 193.128 0.950 10 0 ACAERN Cc1cc(NCC(N)=O)c(F)cc1N 307284457 345946887 /nfs/dbraw/zinc/94/68/87/345946887.db2.gz NHCSLZSYPMXDJL-UHFFFAOYSA-N 0 0 197.213 0.614 10 0 ACAERN N[C@H](c1ccsn1)c1nc[nH]n1 307284849 345946893 /nfs/dbraw/zinc/94/68/93/345946893.db2.gz NRJKNVCSKHIRCR-RXMQYKEDSA-N 0 0 181.224 0.309 10 0 ACAERN O[C@@H](c1cscn1)c1cn[nH]n1 307284419 345946969 /nfs/dbraw/zinc/94/69/69/345946969.db2.gz NCSDNAOHPMFDDM-ZCFIWIBFSA-N 0 0 182.208 0.343 10 0 ACAERN N[C@@H](c1ccsn1)c1nc[nH]n1 307284851 345947054 /nfs/dbraw/zinc/94/70/54/345947054.db2.gz NRJKNVCSKHIRCR-YFKPBYRVSA-N 0 0 181.224 0.309 10 0 ACAERN O[C@H](c1cscn1)c1cn[nH]n1 307284417 345947168 /nfs/dbraw/zinc/94/71/68/345947168.db2.gz NCSDNAOHPMFDDM-LURJTMIESA-N 0 0 182.208 0.343 10 0 ACAERN CO[C@@H](C)[C@H](C)NC(C)=O 307284210 345947221 /nfs/dbraw/zinc/94/72/21/345947221.db2.gz JERDVWIUTFWDAS-WDSKDSINSA-N 0 0 145.202 0.546 10 0 ACAERN Cc1[nH]nc(N[S@@](C)=O)c1N 307285171 345947504 /nfs/dbraw/zinc/94/75/04/345947504.db2.gz LXJLABVTSNPHNT-LLVKDONJSA-N 0 0 174.229 0.006 10 0 ACAERN CNC(=O)[C@H]1CCCOCC1 307286053 345947508 /nfs/dbraw/zinc/94/75/08/345947508.db2.gz PYURIXLDJJFRFL-ZETCQYMHSA-N 0 0 157.213 0.549 10 0 ACAERN CC1(O)CN(c2cccnc2N)C1 307285138 345947521 /nfs/dbraw/zinc/94/75/21/345947521.db2.gz OBVPKQDUEXLJCH-UHFFFAOYSA-N 0 0 179.223 0.235 10 0 ACAERN CNC(=O)[C@@H]1CCCOCC1 307286052 345947547 /nfs/dbraw/zinc/94/75/47/345947547.db2.gz PYURIXLDJJFRFL-SSDOTTSWSA-N 0 0 157.213 0.549 10 0 ACAERN 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/nfs/dbraw/zinc/96/62/54/345966254.db2.gz ZPGRYIYMLVMBPL-FSPLSTOPSA-N 0 0 140.186 0.500 10 0 ACAERN Cc1nnsc1[C@H]1CC(=O)N[C@@H]1C 307315911 345966266 /nfs/dbraw/zinc/96/62/66/345966266.db2.gz MUKIBSLCZNMOJX-XINAWCOVSA-N 0 0 197.263 0.839 10 0 ACAERN CNc1nc(C(=O)NC#N)cs1 307315368 345966268 /nfs/dbraw/zinc/96/62/68/345966268.db2.gz IPQPJXQJXAIXOW-UHFFFAOYSA-N 0 0 182.208 0.396 10 0 ACAERN C[C@@H]1CC[C@]12COC(N)=N2 307315978 345966326 /nfs/dbraw/zinc/96/63/26/345966326.db2.gz ZPGRYIYMLVMBPL-VDTYLAMSSA-N 0 0 140.186 0.500 10 0 ACAERN Cc1nnsc1[C@@H]1CC(=O)N[C@@H]1C 307315908 345966339 /nfs/dbraw/zinc/96/63/39/345966339.db2.gz MUKIBSLCZNMOJX-INEUFUBQSA-N 0 0 197.263 0.839 10 0 ACAERN CC(=O)N[C@@H]1CCC2(C1)OCCO2 307315675 345966345 /nfs/dbraw/zinc/96/63/45/345966345.db2.gz IVJUZQQFYMITKE-MRVPVSSYSA-N 0 0 185.223 0.418 10 0 ACAERN CCC1(C)C[NH+](CC(=O)[O-])C1 307316673 345966504 /nfs/dbraw/zinc/96/65/04/345966504.db2.gz NVKRFQPFXRIMGC-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN 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KLKAVTQZPFJZSP-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN C[C@@H](O)C(=O)Nc1cc(Cl)[nH]n1 307317546 345967388 /nfs/dbraw/zinc/96/73/88/345967388.db2.gz OSAYWRBRCGAKAT-GSVOUGTGSA-N 0 0 189.602 0.382 10 0 ACAERN C[C@@H]1N[C@H](C)N(CCF)C1=O 307317891 345967394 /nfs/dbraw/zinc/96/73/94/345967394.db2.gz PLYPFMVUALGJRA-WDSKDSINSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@H]1N[C@@H](C)N(CCF)C1=O 307317889 345967411 /nfs/dbraw/zinc/96/74/11/345967411.db2.gz PLYPFMVUALGJRA-PHDIDXHHSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@H]1N[C@H](C)C(=O)N1CCF 307317890 345967419 /nfs/dbraw/zinc/96/74/19/345967419.db2.gz PLYPFMVUALGJRA-RITPCOANSA-N 0 0 160.192 0.122 10 0 ACAERN CC[C@@H](O)CN1C(=O)CC[C@H]1C 307318302 345967667 /nfs/dbraw/zinc/96/76/67/345967667.db2.gz QDPABZHKUBLCAY-HTQZYQBOSA-N 0 0 171.240 0.768 10 0 ACAERN CC(=O)N1CCCC[C@@H]1CC(N)=O 307318228 345967706 /nfs/dbraw/zinc/96/77/06/345967706.db2.gz LYOXBDCKZQXPDK-MRVPVSSYSA-N 0 0 184.239 0.263 10 0 ACAERN CNC(=O)Nc1ncccc1F 307318780 345967711 /nfs/dbraw/zinc/96/77/11/345967711.db2.gz RFQLDRDSXDZWPW-UHFFFAOYSA-N 0 0 169.159 0.972 10 0 ACAERN O=C1CC[C@H](Cn2ccnc2)N1 307318184 345967724 /nfs/dbraw/zinc/96/77/24/345967724.db2.gz QBRNHGWFTVWOGB-SSDOTTSWSA-N 0 0 165.196 0.162 10 0 ACAERN O=c1cnccn1Cc1cn[nH]c1 307318840 345967760 /nfs/dbraw/zinc/96/77/60/345967760.db2.gz MRTVMMNSPWXEFF-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN CC(=O)N1CCCC[C@H]1CC(N)=O 307318229 345967812 /nfs/dbraw/zinc/96/78/12/345967812.db2.gz LYOXBDCKZQXPDK-QMMMGPOBSA-N 0 0 184.239 0.263 10 0 ACAERN CC[C@H](O)CN1C(=O)CC[C@H]1C 307318304 345967852 /nfs/dbraw/zinc/96/78/52/345967852.db2.gz QDPABZHKUBLCAY-SFYZADRCSA-N 0 0 171.240 0.768 10 0 ACAERN NC(=O)N1CCC[C@H]2COC[C@H]21 307318364 345967866 /nfs/dbraw/zinc/96/78/66/345967866.db2.gz QLAMBWRKJLQJLQ-NKWVEPMBSA-N 0 0 170.212 0.176 10 0 ACAERN CC[C@H](O)CN1C(=O)CC[C@@H]1C 307318305 345967891 /nfs/dbraw/zinc/96/78/91/345967891.db2.gz QDPABZHKUBLCAY-YUMQZZPRSA-N 0 0 171.240 0.768 10 0 ACAERN CC[C@@H](O)CN1C(=O)CC[C@@H]1C 307318303 345967915 /nfs/dbraw/zinc/96/79/15/345967915.db2.gz QDPABZHKUBLCAY-JGVFFNPUSA-N 0 0 171.240 0.768 10 0 ACAERN Cc1cc[nH+]c(N2CC(O)C2)c1N 307318859 345967941 /nfs/dbraw/zinc/96/79/41/345967941.db2.gz MTFLDYBWBPLLGJ-UHFFFAOYSA-N 0 0 179.223 0.153 10 0 ACAERN CC1(CC(=O)N[C@@H]2CC[C@H]2O)CC1 307319127 345968180 /nfs/dbraw/zinc/96/81/80/345968180.db2.gz RYTMPQDOKHJZOA-HTQZYQBOSA-N 0 0 183.251 0.816 10 0 ACAERN CCC(=O)Nc1[nH]c(=O)ncc1C 307319520 345968185 /nfs/dbraw/zinc/96/81/85/345968185.db2.gz NVOZJRSLJKVZKZ-UHFFFAOYSA-N 0 0 181.195 0.839 10 0 ACAERN O=C1CCC[C@@H]1[C@@H]1COC[C@@H]1O 307319083 345968190 /nfs/dbraw/zinc/96/81/90/345968190.db2.gz NCDCCYPFEXPMRF-FJXKBIBVSA-N 0 0 170.208 0.363 10 0 ACAERN CC(C)[C@H](NN)c1cn[nH]c1 307319612 345968205 /nfs/dbraw/zinc/96/82/05/345968205.db2.gz SZYNXZSWAMGPBC-ZETCQYMHSA-N 0 0 154.217 0.570 10 0 ACAERN O=C1CCC[C@@H]1[C@H]1COC[C@@H]1O 307319081 345968240 /nfs/dbraw/zinc/96/82/40/345968240.db2.gz 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/nfs/dbraw/zinc/96/83/51/345968351.db2.gz NTNZTFJZCQGIMQ-NKWVEPMBSA-N 0 0 197.263 0.981 10 0 ACAERN O=C1CCC[C@@H]1[C@H]1COC[C@H]1O 307319084 345968400 /nfs/dbraw/zinc/96/84/00/345968400.db2.gz NCDCCYPFEXPMRF-ZXFLCMHBSA-N 0 0 170.208 0.363 10 0 ACAERN CC(C)[C@@H](NN)c1cn[nH]c1 307319611 345968481 /nfs/dbraw/zinc/96/84/81/345968481.db2.gz SZYNXZSWAMGPBC-SSDOTTSWSA-N 0 0 154.217 0.570 10 0 ACAERN C[C@H](NN)c1ccsn1 307318953 345968495 /nfs/dbraw/zinc/96/84/95/345968495.db2.gz RORHACVTYLUZOY-BYPYZUCNSA-N 0 0 143.215 0.667 10 0 ACAERN CC(C)[C@@]1(C)NCC(=O)N1 307320533 345968723 /nfs/dbraw/zinc/96/87/23/345968723.db2.gz OYIBAXISTORKPJ-ZETCQYMHSA-N 0 0 142.202 0.078 10 0 ACAERN CN(Cc1cncs1)C(N)=O 307320072 345968768 /nfs/dbraw/zinc/96/87/68/345968768.db2.gz OJEVPAFBXPYNOC-UHFFFAOYSA-N 0 0 171.225 0.654 10 0 ACAERN CCNC(=S)N1Cc2c[nH]nc2C1 307319973 345968833 /nfs/dbraw/zinc/96/88/33/345968833.db2.gz UIVYGLGQSNSZMC-UHFFFAOYSA-N 0 0 196.279 0.620 10 0 ACAERN CC(C)[C@]1(C)NCC(=O)N1 307320531 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/nfs/dbraw/zinc/97/55/08/345975508.db2.gz YGKXHYQYHBRMSY-UHFFFAOYSA-N 0 0 190.268 0.191 10 0 ACAERN Cc1cnc([C@@H]2COC(=N)N2)s1 307331323 345975938 /nfs/dbraw/zinc/97/59/38/345975938.db2.gz OZHMCHCNGGEXTH-YFKPBYRVSA-N 0 0 183.236 0.838 10 0 ACAERN CC1(C)CCN1Cc1nc(=O)[nH][nH]1 307331197 345976047 /nfs/dbraw/zinc/97/60/47/345976047.db2.gz ZENIHEQFAZEPHS-UHFFFAOYSA-N 0 0 182.227 0.082 10 0 ACAERN O=C(NC1CCC1)C1=CCCO1 307331003 345976132 /nfs/dbraw/zinc/97/61/32/345976132.db2.gz YWBOUXSYICOSNK-UHFFFAOYSA-N 0 0 167.208 0.959 10 0 ACAERN CCn1cc(CNC#N)cn1 307331712 345976176 /nfs/dbraw/zinc/97/61/76/345976176.db2.gz PNNNUXNAHXNTDI-UHFFFAOYSA-N 0 0 150.185 0.474 10 0 ACAERN Cc1cnc([C@H]2COC(=N)N2)s1 307331322 345976245 /nfs/dbraw/zinc/97/62/45/345976245.db2.gz OZHMCHCNGGEXTH-RXMQYKEDSA-N 0 0 183.236 0.838 10 0 ACAERN CN1C(=O)N=C(N)[C@]12CCOC2(C)C 307332523 345976507 /nfs/dbraw/zinc/97/65/07/345976507.db2.gz PXRUCRHSOCWZFT-VIFPVBQESA-N 0 0 197.238 0.347 10 0 ACAERN Nc1cccnc1N1CCC1 307333679 345977134 /nfs/dbraw/zinc/97/71/34/345977134.db2.gz QPCOBCHSDQGTEW-UHFFFAOYSA-N 0 0 149.197 0.874 10 0 ACAERN Nc1cnc(N2CC(O)C2)c(Cl)c1 307333624 345977163 /nfs/dbraw/zinc/97/71/63/345977163.db2.gz ATUMWHWVTXUISC-UHFFFAOYSA-N 0 0 199.641 0.498 10 0 ACAERN FC(F)CN1CCNC1=S 307334745 345977559 /nfs/dbraw/zinc/97/75/59/345977559.db2.gz RHEHKASDMGDLQZ-UHFFFAOYSA-N 0 0 166.196 0.853 10 0 ACAERN CC(C)(F)C(=O)N1CCCC(=O)C1 307334670 345977625 /nfs/dbraw/zinc/97/76/25/345977625.db2.gz BCPZBPLNVKXOEO-UHFFFAOYSA-N 0 0 187.214 0.926 10 0 ACAERN Nc1nnnn1[C@H]1C[C@@H]2C[C@@H]2C1 307334894 345977638 /nfs/dbraw/zinc/97/76/38/345977638.db2.gz DHCQOZOXAOSLNI-FPFOFBBKSA-N 0 0 165.200 0.226 10 0 ACAERN NC(=O)C[C@H]1CSCCS1 307334434 345977643 /nfs/dbraw/zinc/97/76/43/345977643.db2.gz AVWMWNXNDSPECF-YFKPBYRVSA-N 0 0 177.294 0.710 10 0 ACAERN NC(=O)C[C@@H]1CSCCS1 307334431 345977838 /nfs/dbraw/zinc/97/78/38/345977838.db2.gz AVWMWNXNDSPECF-RXMQYKEDSA-N 0 0 177.294 0.710 10 0 ACAERN Cn1ncnc1CNc1nccs1 307334000 345977884 /nfs/dbraw/zinc/97/78/84/345977884.db2.gz LVWZXGIISGOSMQ-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cc1nocc1CNC(N)=S 307334119 345977890 /nfs/dbraw/zinc/97/78/90/345977890.db2.gz DECHFTGTDAJELX-UHFFFAOYSA-N 0 0 171.225 0.316 10 0 ACAERN C[C@@H]1CCS[C@H](c2cnnn2C)N1 307335406 345978130 /nfs/dbraw/zinc/97/81/30/345978130.db2.gz MVEAFBYHKBJDNF-HTRCEHHLSA-N 0 0 198.295 0.929 10 0 ACAERN Cn1nccc1C(=O)CN1CCC1 307335301 345978191 /nfs/dbraw/zinc/97/81/91/345978191.db2.gz BHADASNSJZXJSU-UHFFFAOYSA-N 0 0 179.223 0.309 10 0 ACAERN Cn1cnc([C@H](N)c2ccsn2)c1 307335128 345978214 /nfs/dbraw/zinc/97/82/14/345978214.db2.gz CCLVAPOWLCIQJJ-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@@H]1CCS[C@@H](c2cnnn2C)N1 307335409 345978241 /nfs/dbraw/zinc/97/82/41/345978241.db2.gz MVEAFBYHKBJDNF-SVRRBLITSA-N 0 0 198.295 0.929 10 0 ACAERN Cc1nnc(C(=O)C(C)(F)F)n1C 307335292 345978284 /nfs/dbraw/zinc/97/82/84/345978284.db2.gz BGCVYWNHTJUVMP-UHFFFAOYSA-N 0 0 189.165 0.961 10 0 ACAERN C[C@@H]1NCN([C@@H]2C[C@@H](C)[C@H]2C)C1=O 307335530 345978360 /nfs/dbraw/zinc/97/83/60/345978360.db2.gz BGMNQCWDLLRUKI-LURQLKTLSA-N 0 0 182.267 0.809 10 0 ACAERN Cn1cnc([C@@H](N)c2ccsn2)c1 307335135 345978383 /nfs/dbraw/zinc/97/83/83/345978383.db2.gz CCLVAPOWLCIQJJ-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@H]1CCS[C@@H](c2cnnn2C)N1 307335410 345978426 /nfs/dbraw/zinc/97/84/26/345978426.db2.gz MVEAFBYHKBJDNF-XPUUQOCRSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@@H]1NCN([C@@H]2C[C@H](C)[C@@H]2C)C1=O 307335560 345978444 /nfs/dbraw/zinc/97/84/44/345978444.db2.gz BGMNQCWDLLRUKI-XSPKLOCKSA-N 0 0 182.267 0.809 10 0 ACAERN Cc1ncc(CNC(N)=S)o1 307335276 345978475 /nfs/dbraw/zinc/97/84/75/345978475.db2.gz BEJQLVKVTRBVQH-UHFFFAOYSA-N 0 0 171.225 0.316 10 0 ACAERN C[C@H]1CCS[C@H](c2cnnn2C)N1 307335407 345978505 /nfs/dbraw/zinc/97/85/05/345978505.db2.gz MVEAFBYHKBJDNF-POYBYMJQSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@@H]1NCN([C@@H]2C[C@H](C)[C@H]2C)C1=O 307335550 345978540 /nfs/dbraw/zinc/97/85/40/345978540.db2.gz BGMNQCWDLLRUKI-UYXSQOIJSA-N 0 0 182.267 0.809 10 0 ACAERN C[C@@H]1NCN([C@@H]2C[C@@H](C)[C@@H]2C)C1=O 307335539 345978561 /nfs/dbraw/zinc/97/85/61/345978561.db2.gz BGMNQCWDLLRUKI-RYPBNFRJSA-N 0 0 182.267 0.809 10 0 ACAERN C[C@H]1NC(=S)N([C@@H]2CC2(C)C)C1=O 307336279 345978719 /nfs/dbraw/zinc/97/87/19/345978719.db2.gz HGEIHXBPBIZMOX-PHDIDXHHSA-N 0 0 198.291 0.890 10 0 ACAERN C[C@@H](NC#N)C(F)F 307336476 345978753 /nfs/dbraw/zinc/97/87/53/345978753.db2.gz RFTWEUQGYQYBEI-GSVOUGTGSA-N 0 0 120.102 0.711 10 0 ACAERN c1nc(CNc2c[nH]cn2)c[nH]1 307336292 345978788 /nfs/dbraw/zinc/97/87/88/345978788.db2.gz HHCBGXNFKHMMAG-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN C[C@@H](N1CNCC1=O)C(F)(F)F 307335815 345978973 /nfs/dbraw/zinc/97/89/73/345978973.db2.gz QYCZJGJYBIEJBA-SCSAIBSYSA-N 0 0 182.145 0.327 10 0 ACAERN C[C@@H]1NC(=S)N([C@@H]2CC2(C)C)C1=O 307336278 345978990 /nfs/dbraw/zinc/97/89/90/345978990.db2.gz HGEIHXBPBIZMOX-NTSWFWBYSA-N 0 0 198.291 0.890 10 0 ACAERN c1ncc(C2=[NH+]CCCN2)cn1 307336460 345979029 /nfs/dbraw/zinc/97/90/29/345979029.db2.gz SAUVWEAJFMBFKX-UHFFFAOYSA-N 0 0 162.196 0.217 10 0 ACAERN C[C@H](N1CNCC1=O)C(F)(F)F 307335812 345979040 /nfs/dbraw/zinc/97/90/40/345979040.db2.gz QYCZJGJYBIEJBA-BYPYZUCNSA-N 0 0 182.145 0.327 10 0 ACAERN Cc1cc(C(=O)N2CCCN2)[nH]n1 307335830 345979051 /nfs/dbraw/zinc/97/90/51/345979051.db2.gz DUFMDXRBXSPSAF-UHFFFAOYSA-N 0 0 180.211 0.069 10 0 ACAERN O=C1CCN(CC2=CCOCC2)C1 307337389 345979391 /nfs/dbraw/zinc/97/93/91/345979391.db2.gz GCFZHTLMZYCQFO-UHFFFAOYSA-N 0 0 181.235 0.608 10 0 ACAERN [NH3+]CC1(c2nc[n-]c(=O)c2Cl)CC1 307336795 345979467 /nfs/dbraw/zinc/97/94/67/345979467.db2.gz SMUSSNDUNQKQEG-UHFFFAOYSA-N 0 0 199.641 0.826 10 0 ACAERN O=C1CCCN(Cc2cnsn2)C1 307337683 345979897 /nfs/dbraw/zinc/97/98/97/345979897.db2.gz GJCVBINFAKBKSF-UHFFFAOYSA-N 0 0 197.263 0.703 10 0 ACAERN CNC(=O)N1CC[NH2+][C@H](C)CC1 307337751 345979951 /nfs/dbraw/zinc/97/99/51/345979951.db2.gz RYQRMWMJGPHBSO-SSDOTTSWSA-N 0 0 171.244 0.010 10 0 ACAERN Cc1cnn(C)c1[C@H]1CC(=O)N[C@@H]1C 307337771 345979990 /nfs/dbraw/zinc/97/99/90/345979990.db2.gz SDCKJEQSLWLVDR-SFYZADRCSA-N 0 0 193.250 0.721 10 0 ACAERN Cc1cnn(C)c1[C@@H]1CC(=O)N[C@H]1C 307337770 345980027 /nfs/dbraw/zinc/98/00/27/345980027.db2.gz SDCKJEQSLWLVDR-JGVFFNPUSA-N 0 0 193.250 0.721 10 0 ACAERN Cn1c(N)nc2cc(F)cnc21 307338109 345980030 /nfs/dbraw/zinc/98/00/30/345980030.db2.gz GWRFIJHBLWVTTM-UHFFFAOYSA-N 0 0 166.159 0.690 10 0 ACAERN Cc1cnn(C)c1[C@H]1CC(=O)N[C@H]1C 307337772 345980049 /nfs/dbraw/zinc/98/00/49/345980049.db2.gz SDCKJEQSLWLVDR-YUMQZZPRSA-N 0 0 193.250 0.721 10 0 ACAERN CNC(=O)N1CC[NH2+][C@@H](C)CC1 307337752 345980075 /nfs/dbraw/zinc/98/00/75/345980075.db2.gz RYQRMWMJGPHBSO-ZETCQYMHSA-N 0 0 171.244 0.010 10 0 ACAERN Cc1nnsc1-c1nccc(N)n1 307338324 345980082 /nfs/dbraw/zinc/98/00/82/345980082.db2.gz SJRHQCGNZFCVBJ-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Cc1cnn(C)c1[C@@H]1CC(=O)N[C@@H]1C 307337769 345980110 /nfs/dbraw/zinc/98/01/10/345980110.db2.gz SDCKJEQSLWLVDR-HTQZYQBOSA-N 0 0 193.250 0.721 10 0 ACAERN Cn1ncnc1C(=O)[C@]1(C)C[C@@H]1F 307338629 345980509 /nfs/dbraw/zinc/98/05/09/345980509.db2.gz HIVSXMQRPGDAOQ-YLWLKBPMSA-N 0 0 183.186 0.746 10 0 ACAERN CCN(O)C(=O)NC1CCC1 307338876 345980556 /nfs/dbraw/zinc/98/05/56/345980556.db2.gz HNQRCKGDYMNEEN-UHFFFAOYSA-N 0 0 158.201 0.960 10 0 ACAERN Cn1ncnc1C(=O)[C@@]1(C)C[C@@H]1F 307338627 345980570 /nfs/dbraw/zinc/98/05/70/345980570.db2.gz HIVSXMQRPGDAOQ-XNCJUZBTSA-N 0 0 183.186 0.746 10 0 ACAERN Cn1ncnc1C(=O)[C@]1(C)C[C@H]1F 307338626 345980628 /nfs/dbraw/zinc/98/06/28/345980628.db2.gz HIVSXMQRPGDAOQ-SVGQVSJJSA-N 0 0 183.186 0.746 10 0 ACAERN CC1(C(=O)N2CC(CO)C2)CC1 307338583 345980660 /nfs/dbraw/zinc/98/06/60/345980660.db2.gz HFZPQFAWJPYZLI-UHFFFAOYSA-N 0 0 169.224 0.237 10 0 ACAERN Cn1ncnc1C(=O)[C@@]1(C)C[C@H]1F 307338628 345980681 /nfs/dbraw/zinc/98/06/81/345980681.db2.gz HIVSXMQRPGDAOQ-XRGYYRRGSA-N 0 0 183.186 0.746 10 0 ACAERN CNC(=O)[C@H](C)Nc1cccnc1 307339260 345981044 /nfs/dbraw/zinc/98/10/44/345981044.db2.gz WFRIIAKZKHEBAU-ZETCQYMHSA-N 0 0 179.223 0.628 10 0 ACAERN C=C(Cl)C(=O)N[C@@H]1CCC[C@@H]1O 307339757 345981246 /nfs/dbraw/zinc/98/12/46/345981246.db2.gz INVKHBYHEBNHPL-RQJHMYQMSA-N 0 0 189.642 0.769 10 0 ACAERN CNC(=O)[C@@H](C)Nc1cccnc1 307339259 345981277 /nfs/dbraw/zinc/98/12/77/345981277.db2.gz WFRIIAKZKHEBAU-SSDOTTSWSA-N 0 0 179.223 0.628 10 0 ACAERN C=C(Cl)C(=O)N[C@H]1CCC[C@@H]1O 307339754 345981383 /nfs/dbraw/zinc/98/13/83/345981383.db2.gz INVKHBYHEBNHPL-BQBZGAKWSA-N 0 0 189.642 0.769 10 0 ACAERN CC(C)C(=O)NC1(C)CN(C)C1 307339249 345981386 /nfs/dbraw/zinc/98/13/86/345981386.db2.gz WEDXWVFZIWRWGS-UHFFFAOYSA-N 0 0 170.256 0.463 10 0 ACAERN C=C(Cl)C(=O)N[C@@H]1CCC[C@H]1O 307339756 345981408 /nfs/dbraw/zinc/98/14/08/345981408.db2.gz INVKHBYHEBNHPL-RNFRBKRXSA-N 0 0 189.642 0.769 10 0 ACAERN C=C(Cl)C(=O)N[C@H]1CCC[C@H]1O 307339755 345981411 /nfs/dbraw/zinc/98/14/11/345981411.db2.gz INVKHBYHEBNHPL-NKWVEPMBSA-N 0 0 189.642 0.769 10 0 ACAERN COC1CC2(C1)[C@H](C)NC(=O)[C@@H]2C 307341002 345981934 /nfs/dbraw/zinc/98/19/34/345981934.db2.gz JLDMAZUISRKPKK-KEMUHUQJSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H](NC(N)=S)C(F)F 307341102 345981933 /nfs/dbraw/zinc/98/19/33/345981933.db2.gz UXKSARWOUZGHRZ-REOHCLBHSA-N 0 0 154.185 0.473 10 0 ACAERN Cn1ncc([C@@H]2CC[C@@H](CO)O2)n1 307341355 345981946 /nfs/dbraw/zinc/98/19/46/345981946.db2.gz ZFOFRMYBQJKGHP-XPUUQOCRSA-N 0 0 183.211 0.028 10 0 ACAERN Cn1ncc([C@@H]2CC[C@H](CO)O2)n1 307341353 345981972 /nfs/dbraw/zinc/98/19/72/345981972.db2.gz ZFOFRMYBQJKGHP-SVRRBLITSA-N 0 0 183.211 0.028 10 0 ACAERN COC1CC2(C1)[C@H](C)NC(=O)[C@H]2C 307341001 345981985 /nfs/dbraw/zinc/98/19/85/345981985.db2.gz JLDMAZUISRKPKK-CCSIGSMKSA-N 0 0 183.251 0.936 10 0 ACAERN Cn1ncc([C@H]2CC[C@@H](CO)O2)n1 307341350 345981997 /nfs/dbraw/zinc/98/19/97/345981997.db2.gz ZFOFRMYBQJKGHP-POYBYMJQSA-N 0 0 183.211 0.028 10 0 ACAERN COC1CC2(C1)[C@H](C)C(=O)N[C@@H]2C 307341000 345982012 /nfs/dbraw/zinc/98/20/12/345982012.db2.gz JLDMAZUISRKPKK-BGPATTHWSA-N 0 0 183.251 0.936 10 0 ACAERN COc1cc(C(N)=O)cc(OC)c1F 307341217 345982029 /nfs/dbraw/zinc/98/20/29/345982029.db2.gz UVOADKIGRJXXHW-UHFFFAOYSA-N 0 0 199.181 0.942 10 0 ACAERN C[C@H](O)Cn1nc2c(c1N)CCCC2 307341373 345982035 /nfs/dbraw/zinc/98/20/35/345982035.db2.gz ZGWOBHDZZRLEGC-ZETCQYMHSA-N 0 0 195.266 0.725 10 0 ACAERN Cc1nnc(C(=O)C(C)(C)O)n1C 307340723 345982148 /nfs/dbraw/zinc/98/21/48/345982148.db2.gz YETQZQUEAIKESQ-UHFFFAOYSA-N 0 0 183.211 0.077 10 0 ACAERN C[C@@H](O)Cn1nc2c(c1N)CCCC2 307341370 345982227 /nfs/dbraw/zinc/98/22/27/345982227.db2.gz ZGWOBHDZZRLEGC-SSDOTTSWSA-N 0 0 195.266 0.725 10 0 ACAERN Cn1ncc([C@H]2CC[C@H](CO)O2)n1 307341347 345982266 /nfs/dbraw/zinc/98/22/66/345982266.db2.gz ZFOFRMYBQJKGHP-HTRCEHHLSA-N 0 0 183.211 0.028 10 0 ACAERN C[C@@H](NC(N)=S)C(F)F 307341103 345982273 /nfs/dbraw/zinc/98/22/73/345982273.db2.gz UXKSARWOUZGHRZ-UWTATZPHSA-N 0 0 154.185 0.473 10 0 ACAERN COC1CC2(C1)[C@@H](C)NC(=O)[C@@H]2C 307340999 345982340 /nfs/dbraw/zinc/98/23/40/345982340.db2.gz JLDMAZUISRKPKK-AYEHOMFDSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H]1OCCC[C@H]1C(=O)N(C)C#N 307341952 345982548 /nfs/dbraw/zinc/98/25/48/345982548.db2.gz ZZBNHSHVVLWYJX-HTQZYQBOSA-N 0 0 182.223 0.741 10 0 ACAERN CC1(C)CN(C(N)=S)C1 307341653 345982679 /nfs/dbraw/zinc/98/26/79/345982679.db2.gz ABABEOXDXJLGFU-UHFFFAOYSA-N 0 0 144.243 0.572 10 0 ACAERN CNc1cc(C(N)=S)cnn1 307341679 345982768 /nfs/dbraw/zinc/98/27/68/345982768.db2.gz AEWLTMKGSBTIOY-UHFFFAOYSA-N 0 0 168.225 0.153 10 0 ACAERN CC(C)(O)C(=O)N[C@H]1[C@H]2CCC[C@H]21 307343043 345983141 /nfs/dbraw/zinc/98/31/41/345983141.db2.gz IEEORYCOPUPSTJ-RNLVFQAGSA-N 0 0 183.251 0.672 10 0 ACAERN CCCNc1nncn1C 307343105 345983149 /nfs/dbraw/zinc/98/31/49/345983149.db2.gz IIPKURJGFPUPOQ-UHFFFAOYSA-N 0 0 140.190 0.637 10 0 ACAERN CC(C)(O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 307343042 345983172 /nfs/dbraw/zinc/98/31/72/345983172.db2.gz IEEORYCOPUPSTJ-JIGDXULJSA-N 0 0 183.251 0.672 10 0 ACAERN Cc1nccn(C[C@@H]2CCCO2)c1=O 307344414 345983642 /nfs/dbraw/zinc/98/36/42/345983642.db2.gz MUJHXNVKMPFNML-VIFPVBQESA-N 0 0 194.234 0.731 10 0 ACAERN Cc1ccoc1[C@H](O)c1cn(C)nn1 307343516 345983662 /nfs/dbraw/zinc/98/36/62/345983662.db2.gz LQPUUNYUXIHBTH-MRVPVSSYSA-N 0 0 193.206 0.798 10 0 ACAERN CN[C@H](c1ncnn1C)C(F)(F)F 307343515 345983700 /nfs/dbraw/zinc/98/37/00/345983700.db2.gz LQOSNLHIIPXOLX-SCSAIBSYSA-N 0 0 194.160 0.638 10 0 ACAERN CN[C@@H](c1ncnn1C)C(F)(F)F 307343514 345983746 /nfs/dbraw/zinc/98/37/46/345983746.db2.gz LQOSNLHIIPXOLX-BYPYZUCNSA-N 0 0 194.160 0.638 10 0 ACAERN Cc1ccoc1[C@@H](O)c1cn(C)nn1 307343517 345983765 /nfs/dbraw/zinc/98/37/65/345983765.db2.gz LQPUUNYUXIHBTH-QMMMGPOBSA-N 0 0 193.206 0.798 10 0 ACAERN Cc1nccn(C[C@H]2CCCO2)c1=O 307344412 345983770 /nfs/dbraw/zinc/98/37/70/345983770.db2.gz MUJHXNVKMPFNML-SECBINFHSA-N 0 0 194.234 0.731 10 0 ACAERN Cc1cnc(N[C@@H](C)[C@@H](C)O)nc1 307345016 345984131 /nfs/dbraw/zinc/98/41/31/345984131.db2.gz KKIQZLDTDWHWKA-JGVFFNPUSA-N 0 0 181.239 0.966 10 0 ACAERN O=C1CCCC[C@@H]1N1CC(O)C1 307345321 345984151 /nfs/dbraw/zinc/98/41/51/345984151.db2.gz ALXHTQJZHYHCRQ-QMMMGPOBSA-N 0 0 169.224 0.175 10 0 ACAERN C[C@@H]1CCS[C@@H](c2cnn(C)n2)N1 307344679 345984164 /nfs/dbraw/zinc/98/41/64/345984164.db2.gz KGJVFUMYTQDRRI-SVRRBLITSA-N 0 0 198.295 0.929 10 0 ACAERN C[C@H]1CCS[C@@H](c2cnn(C)n2)N1 307344932 345984194 /nfs/dbraw/zinc/98/41/94/345984194.db2.gz KGJVFUMYTQDRRI-XPUUQOCRSA-N 0 0 198.295 0.929 10 0 ACAERN Cc1cnc(N[C@@H](C)[C@H](C)O)nc1 307345020 345984198 /nfs/dbraw/zinc/98/41/98/345984198.db2.gz KKIQZLDTDWHWKA-YUMQZZPRSA-N 0 0 181.239 0.966 10 0 ACAERN Cc1cnc(N[C@H](C)[C@H](C)O)nc1 307345018 345984204 /nfs/dbraw/zinc/98/42/04/345984204.db2.gz KKIQZLDTDWHWKA-SFYZADRCSA-N 0 0 181.239 0.966 10 0 ACAERN O=C1CCCC[C@H]1N1CC(O)C1 307345320 345984231 /nfs/dbraw/zinc/98/42/31/345984231.db2.gz ALXHTQJZHYHCRQ-MRVPVSSYSA-N 0 0 169.224 0.175 10 0 ACAERN CCC1(CNC#N)COC1 307344669 345984299 /nfs/dbraw/zinc/98/42/99/345984299.db2.gz KETYBLXRLLQVIY-UHFFFAOYSA-N 0 0 140.186 0.484 10 0 ACAERN C[C@@H](O)c1n[nH]c(-c2ccc[nH]2)n1 307345243 345984375 /nfs/dbraw/zinc/98/43/75/345984375.db2.gz NUUIJWDXIMIYTP-RXMQYKEDSA-N 0 0 178.195 0.853 10 0 ACAERN C[C@H]1CCS[C@H](c2cnn(C)n2)N1 307344678 345984389 /nfs/dbraw/zinc/98/43/89/345984389.db2.gz KGJVFUMYTQDRRI-POYBYMJQSA-N 0 0 198.295 0.929 10 0 ACAERN Cc1cc2n(C)c(C)cc(=O)n2n1 307345328 345984395 /nfs/dbraw/zinc/98/43/95/345984395.db2.gz AMFLALQOEOFJHU-UHFFFAOYSA-N 0 0 177.207 0.650 10 0 ACAERN C[C@@H]1CCS[C@H](c2cnn(C)n2)N1 307344677 345984398 /nfs/dbraw/zinc/98/43/98/345984398.db2.gz KGJVFUMYTQDRRI-HTRCEHHLSA-N 0 0 198.295 0.929 10 0 ACAERN CNC(=S)NCc1cnc(C)o1 307344494 345984417 /nfs/dbraw/zinc/98/44/17/345984417.db2.gz MWZIEJOLWJHKSK-UHFFFAOYSA-N 0 0 185.252 0.577 10 0 ACAERN Cc1cnc(N[C@H](C)[C@@H](C)O)nc1 307345015 345984443 /nfs/dbraw/zinc/98/44/43/345984443.db2.gz KKIQZLDTDWHWKA-HTQZYQBOSA-N 0 0 181.239 0.966 10 0 ACAERN C[C@H](O)c1n[nH]c(-c2ccc[nH]2)n1 307345244 345984450 /nfs/dbraw/zinc/98/44/50/345984450.db2.gz NUUIJWDXIMIYTP-YFKPBYRVSA-N 0 0 178.195 0.853 10 0 ACAERN O=C1CN[C@H](C2CCCCC2)C(=O)N1 307345599 345984713 /nfs/dbraw/zinc/98/47/13/345984713.db2.gz KWPXACQADKRBHC-SECBINFHSA-N 0 0 196.250 0.181 10 0 ACAERN CC1(C)COC[C@H]1NC(=O)C(F)F 307345949 345984866 /nfs/dbraw/zinc/98/48/66/345984866.db2.gz AVURHLXJAGNNGI-RXMQYKEDSA-N 0 0 193.193 0.793 10 0 ACAERN Nc1ccc(CO)c(Cl)n1 307345897 345984912 /nfs/dbraw/zinc/98/49/12/345984912.db2.gz AHFSXGQOQWLALQ-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN Nc1ccoc1C(=O)N1CCCO1 307346048 345984963 /nfs/dbraw/zinc/98/49/63/345984963.db2.gz LLPQIACFWCEUPA-UHFFFAOYSA-N 0 0 182.179 0.639 10 0 ACAERN CC1(C)COC[C@@H]1NC(=O)C(F)F 307345950 345984983 /nfs/dbraw/zinc/98/49/83/345984983.db2.gz AVURHLXJAGNNGI-YFKPBYRVSA-N 0 0 193.193 0.793 10 0 ACAERN O=c1ccc(NCC(F)F)n[nH]1 307345668 345985026 /nfs/dbraw/zinc/98/50/26/345985026.db2.gz KZDXSNXFWFCXJS-UHFFFAOYSA-N 0 0 175.138 0.447 10 0 ACAERN C/C=C/CNc1ccc2nnnn2n1 307346427 345985404 /nfs/dbraw/zinc/98/54/04/345985404.db2.gz LXYYLPYGDVXECC-NSCUHMNNSA-N 0 0 190.210 0.507 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1ncnc(N)n1 307346470 345985451 /nfs/dbraw/zinc/98/54/51/345985451.db2.gz PBWYODXPTVCSHF-UHNVWZDZSA-N 0 0 165.200 0.274 10 0 ACAERN CSCC(=O)c1cn(C)cn1 307346914 345985462 /nfs/dbraw/zinc/98/54/62/345985462.db2.gz PSNPCVOUVTWBFL-UHFFFAOYSA-N 0 0 170.237 0.966 10 0 ACAERN C/C=C/CNC(=O)N1CCOCC1 307347038 345985484 /nfs/dbraw/zinc/98/54/84/345985484.db2.gz MNWMEQTZZHRPMC-NSCUHMNNSA-N 0 0 184.239 0.604 10 0 ACAERN C[C@H]1C[C@@H]1Nc1ncnc(N)n1 307346471 345985488 /nfs/dbraw/zinc/98/54/88/345985488.db2.gz PBWYODXPTVCSHF-WHFBIAKZSA-N 0 0 165.200 0.274 10 0 ACAERN C[C@H]1C[C@H]1Nc1ncnc(N)n1 307346468 345985509 /nfs/dbraw/zinc/98/55/09/345985509.db2.gz PBWYODXPTVCSHF-CRCLSJGQSA-N 0 0 165.200 0.274 10 0 ACAERN Cc1nccc(-c2n[nH]c(C)n2)n1 307346490 345985536 /nfs/dbraw/zinc/98/55/36/345985536.db2.gz PCNCMTONQQDJMQ-UHFFFAOYSA-N 0 0 175.195 0.879 10 0 ACAERN C[C@@H]1C[C@H]1Nc1ncnc(N)n1 307346469 345985576 /nfs/dbraw/zinc/98/55/76/345985576.db2.gz PBWYODXPTVCSHF-RFZPGFLSSA-N 0 0 165.200 0.274 10 0 ACAERN CNC(=O)N[C@H]1COC(C)(C)C1 307348044 345985942 /nfs/dbraw/zinc/98/59/42/345985942.db2.gz BHHOVOTZSVSZSQ-ZCFIWIBFSA-N 0 0 172.228 0.483 10 0 ACAERN CNC(=O)N[C@@H]1COC(C)(C)C1 307348042 345985998 /nfs/dbraw/zinc/98/59/98/345985998.db2.gz BHHOVOTZSVSZSQ-LURJTMIESA-N 0 0 172.228 0.483 10 0 ACAERN COc1cnn(-c2ncc(N)s2)c1 307347609 345986123 /nfs/dbraw/zinc/98/61/23/345986123.db2.gz ABSHHQXIJBIEJH-UHFFFAOYSA-N 0 0 196.235 0.920 10 0 ACAERN Nc1ncn([C@@H]2CCC[C@@H]2CO)n1 307348664 345986360 /nfs/dbraw/zinc/98/63/60/345986360.db2.gz RGKXQNUUZLNZBX-RNFRBKRXSA-N 0 0 182.227 0.194 10 0 ACAERN O=C1NCCCN1Cc1cocn1 307348679 345986370 /nfs/dbraw/zinc/98/63/70/345986370.db2.gz RHSBTBMOFDETJZ-UHFFFAOYSA-N 0 0 181.195 0.590 10 0 ACAERN CC(=O)CN1C(=O)[C@@H](C)C[C@H]1C 307349578 345986910 /nfs/dbraw/zinc/98/69/10/345986910.db2.gz SFZGDHOVYNYNNV-NKWVEPMBSA-N 0 0 169.224 0.832 10 0 ACAERN O=CNC[C@@H]1CCCSC1 307349897 345986918 /nfs/dbraw/zinc/98/69/18/345986918.db2.gz YYZCSAJZVKOPNF-ZETCQYMHSA-N 0 0 159.254 0.876 10 0 ACAERN CC(=O)CN1C(=O)[C@@H](C)C[C@@H]1C 307349577 345986930 /nfs/dbraw/zinc/98/69/30/345986930.db2.gz SFZGDHOVYNYNNV-BQBZGAKWSA-N 0 0 169.224 0.832 10 0 ACAERN Cc1ccc(C(=O)N2CC2)c(=O)[nH]1 307349795 345986940 /nfs/dbraw/zinc/98/69/40/345986940.db2.gz AGSIBEAQOBMSAD-UHFFFAOYSA-N 0 0 178.191 0.551 10 0 ACAERN Cn1cc(C(=O)[C@H]2CCSC2)nn1 307349664 345986974 /nfs/dbraw/zinc/98/69/74/345986974.db2.gz GRVYZLWGYPMQEV-LURJTMIESA-N 0 0 197.263 0.751 10 0 ACAERN CC(=O)CN1C(=O)[C@H](C)C[C@H]1C 307349579 345987103 /nfs/dbraw/zinc/98/71/03/345987103.db2.gz SFZGDHOVYNYNNV-RNFRBKRXSA-N 0 0 169.224 0.832 10 0 ACAERN c1ccn(Cc2cn[nH]n2)c1 307349163 345987138 /nfs/dbraw/zinc/98/71/38/345987138.db2.gz RZOHCFCBITUSOB-UHFFFAOYSA-N 0 0 148.169 0.655 10 0 ACAERN Cn1ccnc1-c1ccc(=O)[nH]n1 307349887 345987231 /nfs/dbraw/zinc/98/72/31/345987231.db2.gz PATDRMMQUFUENV-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN O=CNC[C@H]1CCCSC1 307349895 345987245 /nfs/dbraw/zinc/98/72/45/345987245.db2.gz YYZCSAJZVKOPNF-SSDOTTSWSA-N 0 0 159.254 0.876 10 0 ACAERN Cn1cc(C(=O)[C@@H]2CCSC2)nn1 307349665 345987252 /nfs/dbraw/zinc/98/72/52/345987252.db2.gz GRVYZLWGYPMQEV-ZCFIWIBFSA-N 0 0 197.263 0.751 10 0 ACAERN CC(=O)CN1C(=O)[C@H](C)C[C@@H]1C 307349580 345987255 /nfs/dbraw/zinc/98/72/55/345987255.db2.gz SFZGDHOVYNYNNV-RQJHMYQMSA-N 0 0 169.224 0.832 10 0 ACAERN Cn1cc(-c2ccoc2C=O)nn1 307349643 345987275 /nfs/dbraw/zinc/98/72/75/345987275.db2.gz GLMNWQHMVOISAN-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN OCCn1cnc(C2CC2)n1 307350241 345987469 /nfs/dbraw/zinc/98/74/69/345987469.db2.gz ICOWYIHRVBACED-UHFFFAOYSA-N 0 0 153.185 0.148 10 0 ACAERN O=C1N[C@H](c2cncnc2)CO1 307349981 345987473 /nfs/dbraw/zinc/98/74/73/345987473.db2.gz ZCIQELMYGJEIEN-LURJTMIESA-N 0 0 165.152 0.258 10 0 ACAERN CCc1c(C(=O)NC)cnn1C 307350357 345987490 /nfs/dbraw/zinc/98/74/90/345987490.db2.gz ANXNZLQOOKDEIP-UHFFFAOYSA-N 0 0 167.212 0.342 10 0 ACAERN N#C[N-]C(=O)C[C@@H]1CCCC[C@H]1[NH3+] 307350108 345987588 /nfs/dbraw/zinc/98/75/88/345987588.db2.gz HEVTVJOLGKFPTP-JGVFFNPUSA-N 0 0 181.239 0.491 10 0 ACAERN O=C1N[C@@H](c2cncnc2)CO1 307349984 345987607 /nfs/dbraw/zinc/98/76/07/345987607.db2.gz ZCIQELMYGJEIEN-ZCFIWIBFSA-N 0 0 165.152 0.258 10 0 ACAERN N#C[N-]C(=O)C[C@H]1CCCC[C@@H]1[NH3+] 307350110 345987610 /nfs/dbraw/zinc/98/76/10/345987610.db2.gz HEVTVJOLGKFPTP-SFYZADRCSA-N 0 0 181.239 0.491 10 0 ACAERN ONc1nncs1 307350715 345987632 /nfs/dbraw/zinc/98/76/32/345987632.db2.gz ZFSMQCLMPJNDCX-UHFFFAOYSA-N 0 0 117.133 0.339 10 0 ACAERN CC[C@]1(C2CCC2)NC(=N)NC1=O 307349996 345987638 /nfs/dbraw/zinc/98/76/38/345987638.db2.gz PGYJNIBXMUZNDH-SECBINFHSA-N 0 0 181.239 0.380 10 0 ACAERN N#C[N-]C(=O)C[C@@H]1CCCC[C@@H]1[NH3+] 307350112 345987658 /nfs/dbraw/zinc/98/76/58/345987658.db2.gz HEVTVJOLGKFPTP-YUMQZZPRSA-N 0 0 181.239 0.491 10 0 ACAERN CC[C@@]1(C2CCC2)NC(=N)NC1=O 307349998 345987696 /nfs/dbraw/zinc/98/76/96/345987696.db2.gz PGYJNIBXMUZNDH-VIFPVBQESA-N 0 0 181.239 0.380 10 0 ACAERN CNC(=S)NCc1[nH]cnc1C 307350022 345987726 /nfs/dbraw/zinc/98/77/26/345987726.db2.gz PIINEVFRFCYRNN-UHFFFAOYSA-N 0 0 184.268 0.312 10 0 ACAERN N#C[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+] 307350106 345987733 /nfs/dbraw/zinc/98/77/33/345987733.db2.gz HEVTVJOLGKFPTP-HTQZYQBOSA-N 0 0 181.239 0.491 10 0 ACAERN Nc1cc(N)n(CC(F)(F)F)n1 307350771 345987739 /nfs/dbraw/zinc/98/77/39/345987739.db2.gz TWNPOQHAAYNXLX-UHFFFAOYSA-N 0 0 180.133 0.610 10 0 ACAERN C[C@@H](NC#N)[C@@H]1CCCOC1 307350902 345987777 /nfs/dbraw/zinc/98/77/77/345987777.db2.gz ZOPNCTOOAGLSQM-HTQZYQBOSA-N 0 0 154.213 0.872 10 0 ACAERN CCC1(NC(=S)NN)CC1 307350004 345987834 /nfs/dbraw/zinc/98/78/34/345987834.db2.gz PHOKVOXGQKKSRV-UHFFFAOYSA-N 0 0 159.258 0.267 10 0 ACAERN c1csc(NCc2cn[nH]n2)n1 307351323 345988006 /nfs/dbraw/zinc/98/80/06/345988006.db2.gz UHPSISPRUMXZAQ-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN CC(=O)N[C@@H](C)c1ccnc(C)n1 307351073 345987997 /nfs/dbraw/zinc/98/79/97/345987997.db2.gz BEYMLBGVZPYQQZ-LURJTMIESA-N 0 0 179.223 0.982 10 0 ACAERN CC(=O)N[C@H](C)c1ccnc(C)n1 307351406 345988004 /nfs/dbraw/zinc/98/80/04/345988004.db2.gz BEYMLBGVZPYQQZ-ZCFIWIBFSA-N 0 0 179.223 0.982 10 0 ACAERN C[C@@H](NC#N)[C@H]1CCCOC1 307350904 345988158 /nfs/dbraw/zinc/98/81/58/345988158.db2.gz ZOPNCTOOAGLSQM-SFYZADRCSA-N 0 0 154.213 0.872 10 0 ACAERN C[C@H](NC#N)[C@@H]1CCCOC1 307350903 345988162 /nfs/dbraw/zinc/98/81/62/345988162.db2.gz ZOPNCTOOAGLSQM-JGVFFNPUSA-N 0 0 154.213 0.872 10 0 ACAERN Cn1cnc2c(NO)nccc21 307351322 345988254 /nfs/dbraw/zinc/98/82/54/345988254.db2.gz UHMQSBGQZMKCHS-UHFFFAOYSA-N 0 0 164.168 0.769 10 0 ACAERN C[C@H](NC#N)[C@H]1CCCOC1 307350905 345988378 /nfs/dbraw/zinc/98/83/78/345988378.db2.gz ZOPNCTOOAGLSQM-YUMQZZPRSA-N 0 0 154.213 0.872 10 0 ACAERN CSCc1nc([C@H](C)O)n[nH]1 307352293 345988717 /nfs/dbraw/zinc/98/87/17/345988717.db2.gz VEYJKVYCFUUDJK-BYPYZUCNSA-N 0 0 173.241 0.721 10 0 ACAERN CSCc1nc([C@@H](C)O)n[nH]1 307352294 345988736 /nfs/dbraw/zinc/98/87/36/345988736.db2.gz VEYJKVYCFUUDJK-SCSAIBSYSA-N 0 0 173.241 0.721 10 0 ACAERN C[C@H]1CSC/C1=C1\CC(=O)NC1=O 307351755 345988749 /nfs/dbraw/zinc/98/87/49/345988749.db2.gz UMZPIWRDXYXWFC-KIYVOPAJSA-N 0 0 197.259 0.712 10 0 ACAERN Cn1cncc1[C@@H](N)c1cscn1 307352109 345988865 /nfs/dbraw/zinc/98/88/65/345988865.db2.gz QRYFPEKAASUEML-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cncc1[C@H](N)c1cscn1 307352107 345988874 /nfs/dbraw/zinc/98/88/74/345988874.db2.gz QRYFPEKAASUEML-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN COC(=O)Cc1ccc(C)c(N)n1 307351957 345988892 /nfs/dbraw/zinc/98/88/92/345988892.db2.gz LHRMENZEZJNPAW-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN Cn1ncc(C[C@H](O)C2CC2)n1 307353135 345989268 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346006983 /nfs/dbraw/zinc/00/69/83/346006983.db2.gz BAXLNLYEWSVOSX-HZGVNTEJSA-N 0 0 198.222 0.679 10 0 ACAERN C[S@](=O)N1CCc2cccc(N)c21 307382523 346006996 /nfs/dbraw/zinc/00/69/96/346006996.db2.gz HRWPMVZGWDVITI-ZDUSSCGKSA-N 0 0 196.275 0.925 10 0 ACAERN CC[C@@]1([C@@H]2CCOC2)OC(=O)N=C1N 307382263 346007026 /nfs/dbraw/zinc/00/70/26/346007026.db2.gz BAXLNLYEWSVOSX-MUWHJKNJSA-N 0 0 198.222 0.679 10 0 ACAERN CC[C@@]1([C@H]2CCOC2)OC(=O)N=C1N 307382264 346007030 /nfs/dbraw/zinc/00/70/30/346007030.db2.gz BAXLNLYEWSVOSX-RCOVLWMOSA-N 0 0 198.222 0.679 10 0 ACAERN C[S@@](=O)N1CCc2cccc(N)c21 307382522 346007039 /nfs/dbraw/zinc/00/70/39/346007039.db2.gz HRWPMVZGWDVITI-CYBMUJFWSA-N 0 0 196.275 0.925 10 0 ACAERN CCNC(=O)[C@@H]1[C@H]2COC[C@H]21 307382275 346007059 /nfs/dbraw/zinc/00/70/59/346007059.db2.gz GUZMGOXKSDUZPK-ZMONIFLSSA-N 0 0 155.197 0.015 10 0 ACAERN CC[C@]1([C@H]2CCOC2)OC(=O)N=C1N 307382262 346007104 /nfs/dbraw/zinc/00/71/04/346007104.db2.gz BAXLNLYEWSVOSX-IMTBSYHQSA-N 0 0 198.222 0.679 10 0 ACAERN C=C(Cl)C(=O)N[C@@H]1CC[N@@H+](C)C1 307384311 346007905 /nfs/dbraw/zinc/00/79/05/346007905.db2.gz FZXVGJHWCIXXAN-SSDOTTSWSA-N 0 0 188.658 0.559 10 0 ACAERN O=Cc1cncn1C[C@H]1[C@@H]2COC[C@@H]21 307384160 346008012 /nfs/dbraw/zinc/00/80/12/346008012.db2.gz ICOJHWSESZXYMV-OWUUHHOZSA-N 0 0 192.218 0.588 10 0 ACAERN C=C(Cl)C(=O)N[C@H]1CC[N@@H+](C)C1 307384312 346008154 /nfs/dbraw/zinc/00/81/54/346008154.db2.gz FZXVGJHWCIXXAN-ZETCQYMHSA-N 0 0 188.658 0.559 10 0 ACAERN CNC(=O)N[C@@H](C)c1ncon1 307385809 346008697 /nfs/dbraw/zinc/00/86/97/346008697.db2.gz JEWMZIPRVKEIKW-BYPYZUCNSA-N 0 0 170.172 0.060 10 0 ACAERN NN=c1nccc([C@@H]2CCOC2)[nH]1 307385455 346008790 /nfs/dbraw/zinc/00/87/90/346008790.db2.gz KQDXKDKOXJPKPR-ZCFIWIBFSA-N 0 0 180.211 0.266 10 0 ACAERN CCn1cnc([C@H](C)NN)c1 307386293 346008869 /nfs/dbraw/zinc/00/88/69/346008869.db2.gz ANGMFEHOXDBQQD-LURJTMIESA-N 0 0 154.217 0.427 10 0 ACAERN C[C@H](NN)C1=COCC1 307386457 346008903 /nfs/dbraw/zinc/00/89/03/346008903.db2.gz KBPVIRAMPAUNLO-YFKPBYRVSA-N 0 0 128.175 0.142 10 0 ACAERN C[C@@H](NN)C1=COCC1 307386456 346008925 /nfs/dbraw/zinc/00/89/25/346008925.db2.gz KBPVIRAMPAUNLO-RXMQYKEDSA-N 0 0 128.175 0.142 10 0 ACAERN NN=c1nccc([C@H]2CCOC2)[nH]1 307385453 346008961 /nfs/dbraw/zinc/00/89/61/346008961.db2.gz KQDXKDKOXJPKPR-LURJTMIESA-N 0 0 180.211 0.266 10 0 ACAERN CNC(=O)N[C@H](C)c1ncon1 307385810 346009015 /nfs/dbraw/zinc/00/90/15/346009015.db2.gz JEWMZIPRVKEIKW-SCSAIBSYSA-N 0 0 170.172 0.060 10 0 ACAERN Cc1c(N)nnn1Cc1cnsn1 307385501 346009052 /nfs/dbraw/zinc/00/90/52/346009052.db2.gz IKPZZVPEQIYYEW-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN CCn1cnc([C@@H](C)NN)c1 307386294 346009184 /nfs/dbraw/zinc/00/91/84/346009184.db2.gz ANGMFEHOXDBQQD-ZCFIWIBFSA-N 0 0 154.217 0.427 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@H]1[C@@H]1CCCO1 307386993 346009411 /nfs/dbraw/zinc/00/94/11/346009411.db2.gz KVEJATLOXNCVRS-RYPBNFRJSA-N 0 0 183.251 0.936 10 0 ACAERN CN1CC(=O)N[C@H]1c1ccoc1 307386553 346009475 /nfs/dbraw/zinc/00/94/75/346009475.db2.gz AVQOFBKQMPNHAQ-MRVPVSSYSA-N 0 0 166.180 0.340 10 0 ACAERN Cn1cc(OCc2csnn2)cn1 307386663 346009483 /nfs/dbraw/zinc/00/94/83/346009483.db2.gz KKDDGDOWIKPGCA-UHFFFAOYSA-N 0 0 196.235 0.851 10 0 ACAERN CC1(C)CN(c2cccnn2)C[C@H]1O 307386648 346009528 /nfs/dbraw/zinc/00/95/28/346009528.db2.gz KIIQGGQLIMIGPD-MRVPVSSYSA-N 0 0 193.250 0.684 10 0 ACAERN CC1(C)CN(c2cccnn2)C[C@@H]1O 307386649 346009575 /nfs/dbraw/zinc/00/95/75/346009575.db2.gz KIIQGGQLIMIGPD-QMMMGPOBSA-N 0 0 193.250 0.684 10 0 ACAERN CC(C)Oc1ncncc1C(N)=S 307386945 346009619 /nfs/dbraw/zinc/00/96/19/346009619.db2.gz CAIMIFLLMMZTFP-UHFFFAOYSA-N 0 0 197.263 0.898 10 0 ACAERN CN1CC(=O)N[C@@H]1c1ccoc1 307386554 346009650 /nfs/dbraw/zinc/00/96/50/346009650.db2.gz AVQOFBKQMPNHAQ-QMMMGPOBSA-N 0 0 166.180 0.340 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@H]1[C@@H]1CCCO1 307386995 346009666 /nfs/dbraw/zinc/00/96/66/346009666.db2.gz KVEJATLOXNCVRS-XGEHTFHBSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@@H]1[C@H]1CCCO1 307386994 346009686 /nfs/dbraw/zinc/00/96/86/346009686.db2.gz KVEJATLOXNCVRS-XAVMHZPKSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)[C@H]1[C@H]1CCCO1 307386992 346009725 /nfs/dbraw/zinc/00/97/25/346009725.db2.gz KVEJATLOXNCVRS-BZNPZCIMSA-N 0 0 183.251 0.936 10 0 ACAERN Cc1ocnc1CN1C[C@H](O)CO1 307387850 346010199 /nfs/dbraw/zinc/01/01/99/346010199.db2.gz FFBUQFFCTMFIGA-ZETCQYMHSA-N 0 0 184.195 0.091 10 0 ACAERN Cn1cc(N)c(-c2ccncn2)n1 307387828 346010203 /nfs/dbraw/zinc/01/02/03/346010203.db2.gz NFHNRIDVJYLZCS-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(C)(O)CNc1cncc(=O)[nH]1 307387305 346010324 /nfs/dbraw/zinc/01/03/24/346010324.db2.gz CJSSLYGBZVOYHC-UHFFFAOYSA-N 0 0 183.211 0.365 10 0 ACAERN CC[C@H]1C[C@H]1n1cnc(N)n1 307388579 346010558 /nfs/dbraw/zinc/01/05/58/346010558.db2.gz OISQPIPNCRRNEO-NTSWFWBYSA-N 0 0 152.201 0.831 10 0 ACAERN CC1(CNC(=O)N2CCC2)COC1 307388384 346010666 /nfs/dbraw/zinc/01/06/66/346010666.db2.gz HEVDNQYUQBLFCE-UHFFFAOYSA-N 0 0 184.239 0.438 10 0 ACAERN CC[C@@H]1C[C@H]1n1cnc(N)n1 307388580 346010728 /nfs/dbraw/zinc/01/07/28/346010728.db2.gz OISQPIPNCRRNEO-PHDIDXHHSA-N 0 0 152.201 0.831 10 0 ACAERN CONCC(=O)Nc1cc(C)on1 307388316 346010767 /nfs/dbraw/zinc/01/07/67/346010767.db2.gz GTJZWTXANSKMNJ-UHFFFAOYSA-N 0 0 185.183 0.073 10 0 ACAERN CC(C)(F)C(=O)Nc1n[nH]cc1N 307388335 346010819 /nfs/dbraw/zinc/01/08/19/346010819.db2.gz GVDPKDBMBBEOCW-UHFFFAOYSA-N 0 0 186.190 0.679 10 0 ACAERN CC(C)(O)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 307388377 346010827 /nfs/dbraw/zinc/01/08/27/346010827.db2.gz HDJPRXOEPZPXPP-GJMOJQLCSA-N 0 0 183.251 0.672 10 0 ACAERN CC(C)(O)C(=O)N[C@@H]1CC[C@H]2C[C@H]21 307388378 346010836 /nfs/dbraw/zinc/01/08/36/346010836.db2.gz HDJPRXOEPZPXPP-XLPZGREQSA-N 0 0 183.251 0.672 10 0 ACAERN CC[C@@H]1C[C@@H]1n1cnc(N)n1 307388581 346010850 /nfs/dbraw/zinc/01/08/50/346010850.db2.gz OISQPIPNCRRNEO-RITPCOANSA-N 0 0 152.201 0.831 10 0 ACAERN CC[C@H]1C[C@@H]1n1cnc(N)n1 307388582 346010877 /nfs/dbraw/zinc/01/08/77/346010877.db2.gz OISQPIPNCRRNEO-WDSKDSINSA-N 0 0 152.201 0.831 10 0 ACAERN Cc1cnn(C)c1[C@H]1CC(=O)N1 307388928 346011412 /nfs/dbraw/zinc/01/14/12/346011412.db2.gz PFTMLCUTDFCVII-ZCFIWIBFSA-N 0 0 165.196 0.290 10 0 ACAERN C[C@@H]1CCC[C@]1(O)CNC#N 307388944 346011056 /nfs/dbraw/zinc/01/10/56/346011056.db2.gz PGWRLJLYRGMWLQ-SFYZADRCSA-N 0 0 154.213 0.608 10 0 ACAERN C[C@@H]1CCC[C@@]1(O)CNC#N 307388942 346011070 /nfs/dbraw/zinc/01/10/70/346011070.db2.gz PGWRLJLYRGMWLQ-HTQZYQBOSA-N 0 0 154.213 0.608 10 0 ACAERN C[C@H]1NCN([C@H](C)C(C)(F)F)C1=O 307389641 346011092 /nfs/dbraw/zinc/01/10/92/346011092.db2.gz QYZYLPDWWMCETG-PHDIDXHHSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@@H]1NCN([C@@H](C)C(C)(F)F)C1=O 307389643 346011115 /nfs/dbraw/zinc/01/11/15/346011115.db2.gz QYZYLPDWWMCETG-WDSKDSINSA-N 0 0 192.209 0.808 10 0 ACAERN CCN1CC(N2CCCNC2=O)C1 307389313 346011132 /nfs/dbraw/zinc/01/11/32/346011132.db2.gz QGRCCDWLLQPMMT-UHFFFAOYSA-N 0 0 183.255 0.106 10 0 ACAERN Cc1cnn(C)c1[C@@H]1CC(=O)N1 307388927 346011199 /nfs/dbraw/zinc/01/11/99/346011199.db2.gz PFTMLCUTDFCVII-LURJTMIESA-N 0 0 165.196 0.290 10 0 ACAERN C[C@H](N1CN[C@H](C)C1=O)C(C)(F)F 307389642 346011212 /nfs/dbraw/zinc/01/12/12/346011212.db2.gz QYZYLPDWWMCETG-RITPCOANSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@@H]1NCN([C@H](C)C(C)(F)F)C1=O 307389640 346011235 /nfs/dbraw/zinc/01/12/35/346011235.db2.gz QYZYLPDWWMCETG-NTSWFWBYSA-N 0 0 192.209 0.808 10 0 ACAERN C[C@H]1CCC[C@@]1(O)CNC#N 307388943 346011287 /nfs/dbraw/zinc/01/12/87/346011287.db2.gz PGWRLJLYRGMWLQ-JGVFFNPUSA-N 0 0 154.213 0.608 10 0 ACAERN Nc1cncc(Cl)c1CO 307388833 346011330 /nfs/dbraw/zinc/01/13/30/346011330.db2.gz OXNMOGCJUHFEPK-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN CNC(=S)N1CC(C)(OC)C1 307389260 346011342 /nfs/dbraw/zinc/01/13/42/346011342.db2.gz QCGPTKMEQFEPNC-UHFFFAOYSA-N 0 0 174.269 0.211 10 0 ACAERN C[C@H]1CCC[C@]1(O)CNC#N 307388945 346011393 /nfs/dbraw/zinc/01/13/93/346011393.db2.gz PGWRLJLYRGMWLQ-YUMQZZPRSA-N 0 0 154.213 0.608 10 0 ACAERN CNC(=O)NCc1c(C)cnn1C 307390685 346011774 /nfs/dbraw/zinc/01/17/74/346011774.db2.gz TZKHTTHGFTVDLI-UHFFFAOYSA-N 0 0 182.227 0.158 10 0 ACAERN CNC(=O)N[C@@H]1C[C@H](C)[C@H]1C 307390949 346012206 /nfs/dbraw/zinc/01/22/06/346012206.db2.gz URTUFAZRQCCSJS-RRKCRQDMSA-N 0 0 156.229 0.960 10 0 ACAERN CNC(=O)N[C@@H]1C[C@@H](C)[C@@H]1C 307390946 346012237 /nfs/dbraw/zinc/01/22/37/346012237.db2.gz URTUFAZRQCCSJS-DSYKOEDSSA-N 0 0 156.229 0.960 10 0 ACAERN CNC(=O)N[C@@H]1C[C@@H](C)[C@H]1C 307390947 346012318 /nfs/dbraw/zinc/01/23/18/346012318.db2.gz URTUFAZRQCCSJS-FSDSQADBSA-N 0 0 156.229 0.960 10 0 ACAERN CNC(=O)N[C@@H]1C[C@H](C)[C@@H]1C 307390948 346012354 /nfs/dbraw/zinc/01/23/54/346012354.db2.gz URTUFAZRQCCSJS-LYFYHCNISA-N 0 0 156.229 0.960 10 0 ACAERN CC(C)[C@H](O)C(=O)N1CCCO1 307391557 346012458 /nfs/dbraw/zinc/01/24/58/346012458.db2.gz WKDUQPBWOPWIAH-ZETCQYMHSA-N 0 0 173.212 0.167 10 0 ACAERN CN(C)C(=O)N1Cc2c[nH]nc2C1 307391595 346012468 /nfs/dbraw/zinc/01/24/68/346012468.db2.gz WPLLNAMPBVFUGJ-UHFFFAOYSA-N 0 0 180.211 0.407 10 0 ACAERN CNC(=O)N[C@H](C)C(F)F 307392039 346012751 /nfs/dbraw/zinc/01/27/51/346012751.db2.gz XRNMYYUUNMGXQV-GSVOUGTGSA-N 0 0 152.144 0.569 10 0 ACAERN Cc1ccc(N2CC(O)C2)cc1N 307392185 346013125 /nfs/dbraw/zinc/01/31/25/346013125.db2.gz XZZGNQVBGWURSI-UHFFFAOYSA-N 0 0 178.235 0.758 10 0 ACAERN CNC(=O)N[C@@H](C)C(F)F 307392040 346013144 /nfs/dbraw/zinc/01/31/44/346013144.db2.gz XRNMYYUUNMGXQV-VKHMYHEASA-N 0 0 152.144 0.569 10 0 ACAERN Cc1nnc(CNc2nncs2)[nH]1 307392476 346013231 /nfs/dbraw/zinc/01/32/31/346013231.db2.gz YOUDDOCJVHBEEZ-UHFFFAOYSA-N 0 0 196.239 0.577 10 0 ACAERN Nc1cnc(CO)c(Cl)c1 307393646 346013460 /nfs/dbraw/zinc/01/34/60/346013460.db2.gz LPIZDTRKJNGWDA-UHFFFAOYSA-N 0 0 158.588 0.810 10 0 ACAERN C[S@@](=O)N1CCC[C@@H](CCO)C1 307393618 346013501 /nfs/dbraw/zinc/01/35/01/346013501.db2.gz LIOZGLPOAHQFBS-QPUJVOFHSA-N 0 0 191.296 0.374 10 0 ACAERN C[S@](=O)N1CCC[C@H](CCO)C1 307393616 346013573 /nfs/dbraw/zinc/01/35/73/346013573.db2.gz LIOZGLPOAHQFBS-PELKAZGASA-N 0 0 191.296 0.374 10 0 ACAERN C[S@](=O)N1CCC[C@@H](CCO)C1 307393619 346013616 /nfs/dbraw/zinc/01/36/16/346013616.db2.gz LIOZGLPOAHQFBS-UFBFGSQYSA-N 0 0 191.296 0.374 10 0 ACAERN O=C1CCCN(Cc2csnn2)C1 307393560 346013625 /nfs/dbraw/zinc/01/36/25/346013625.db2.gz MCRWYJGPQRGCRR-UHFFFAOYSA-N 0 0 197.263 0.703 10 0 ACAERN C[S@@](=O)N1CCC[C@H](CCO)C1 307393617 346013695 /nfs/dbraw/zinc/01/36/95/346013695.db2.gz LIOZGLPOAHQFBS-PRHODGIISA-N 0 0 191.296 0.374 10 0 ACAERN NC(=O)[C@@H](O)c1ccsc1Cl 307393808 346013962 /nfs/dbraw/zinc/01/39/62/346013962.db2.gz CDZCOBMZOUCNJV-BYPYZUCNSA-N 0 0 191.639 0.920 10 0 ACAERN Cc1ncc(CNC=O)o1 307393821 346014146 /nfs/dbraw/zinc/01/41/46/346014146.db2.gz MGEJYMAWVVZMDW-UHFFFAOYSA-N 0 0 140.142 0.229 10 0 ACAERN Nc1ncn(CC2=CCOCC2)n1 307394187 346014166 /nfs/dbraw/zinc/01/41/66/346014166.db2.gz NEFFPDUSINEWFG-UHFFFAOYSA-N 0 0 180.211 0.207 10 0 ACAERN Cn1cnc(-c2nsc(N)n2)c1 307393967 346014214 /nfs/dbraw/zinc/01/42/14/346014214.db2.gz BDIYPNXLCGCACA-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN NC(=O)[C@H](O)c1ccsc1Cl 307393810 346014252 /nfs/dbraw/zinc/01/42/52/346014252.db2.gz CDZCOBMZOUCNJV-SCSAIBSYSA-N 0 0 191.639 0.920 10 0 ACAERN CC(=O)Nc1ccc(C(N)=S)cn1 307394404 346014267 /nfs/dbraw/zinc/01/42/67/346014267.db2.gz NLGXJTNIGBPIID-UHFFFAOYSA-N 0 0 195.247 0.674 10 0 ACAERN CC[C@](O)(c1nnn(C)n1)[C@H]1C[C@H]1C 307394616 346014524 /nfs/dbraw/zinc/01/45/24/346014524.db2.gz DSVSMGDDPFPWBW-BKPPORCPSA-N 0 0 196.254 0.464 10 0 ACAERN CC[C@](O)(c1nnn(C)n1)[C@@H]1C[C@H]1C 307394618 346014737 /nfs/dbraw/zinc/01/47/37/346014737.db2.gz DSVSMGDDPFPWBW-ZXFLCMHBSA-N 0 0 196.254 0.464 10 0 ACAERN CC[C@](O)(c1nnn(C)n1)[C@@H]1C[C@@H]1C 307394617 346014827 /nfs/dbraw/zinc/01/48/27/346014827.db2.gz DSVSMGDDPFPWBW-LKEWCRSYSA-N 0 0 196.254 0.464 10 0 ACAERN CC[C@](O)(c1nnn(C)n1)[C@H]1C[C@@H]1C 307394615 346014829 /nfs/dbraw/zinc/01/48/29/346014829.db2.gz DSVSMGDDPFPWBW-ACLDMZEESA-N 0 0 196.254 0.464 10 0 ACAERN C[S@](=O)Nc1ccc(N)cn1 307395274 346015124 /nfs/dbraw/zinc/01/51/24/346015124.db2.gz NECXLKHEELCVFH-NSHDSACASA-N 0 0 171.225 0.369 10 0 ACAERN C[S@@](=O)Nc1ccc(N)cn1 307395273 346015234 /nfs/dbraw/zinc/01/52/34/346015234.db2.gz NECXLKHEELCVFH-LLVKDONJSA-N 0 0 171.225 0.369 10 0 ACAERN N#CNCc1cnns1 307395483 346015244 /nfs/dbraw/zinc/01/52/44/346015244.db2.gz PBBRHJPSIKNACQ-UHFFFAOYSA-N 0 0 140.171 0.109 10 0 ACAERN Nc1ncc(C(=O)N2CCCC2)cn1 307395862 346015362 /nfs/dbraw/zinc/01/53/62/346015362.db2.gz PVSVUICWZGSURC-UHFFFAOYSA-N 0 0 192.222 0.295 10 0 ACAERN COc1nccc(CNN)c1F 307396727 346015660 /nfs/dbraw/zinc/01/56/60/346015660.db2.gz SNOUASFMAQGTRQ-UHFFFAOYSA-N 0 0 171.175 0.193 10 0 ACAERN C[C@@H]1C(=O)N(CC(N)=S)C[C@@H]1C 307396286 346015674 /nfs/dbraw/zinc/01/56/74/346015674.db2.gz QTGVFDYWCYRMEN-WDSKDSINSA-N 0 0 186.280 0.387 10 0 ACAERN CO[C@H](C)[C@H]1NC(=O)C12CCC2 307396254 346015701 /nfs/dbraw/zinc/01/57/01/346015701.db2.gz QNVQFFQVJOCOCF-RNFRBKRXSA-N 0 0 169.224 0.690 10 0 ACAERN CO[C@H](C)[C@@H]1NC(=O)C12CCC2 307396255 346015779 /nfs/dbraw/zinc/01/57/79/346015779.db2.gz QNVQFFQVJOCOCF-RQJHMYQMSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H]1CN(CC(N)=S)C(=O)[C@@H]1C 307396284 346015862 /nfs/dbraw/zinc/01/58/62/346015862.db2.gz QTGVFDYWCYRMEN-PHDIDXHHSA-N 0 0 186.280 0.387 10 0 ACAERN S=C1N=NCN1C[C@H]1[C@@H]2COC[C@@H]21 307396127 346015965 /nfs/dbraw/zinc/01/59/65/346015965.db2.gz OMXKXEMFYMHFOU-POBXSPIYSA-N 0 0 197.263 0.459 10 0 ACAERN C[C@H]1CN(CC(N)=S)C(=O)[C@@H]1C 307396283 346015903 /nfs/dbraw/zinc/01/59/03/346015903.db2.gz QTGVFDYWCYRMEN-NTSWFWBYSA-N 0 0 186.280 0.387 10 0 ACAERN O=C([O-])C1(C/C=C/Cl)C[NH2+]C1 307396711 346015969 /nfs/dbraw/zinc/01/59/69/346015969.db2.gz SKMKHCMUMKPPSA-HNQUOIGGSA-N 0 0 175.615 0.803 10 0 ACAERN CO[C@@H](C)[C@H]1NC(=O)C12CCC2 307396253 346015978 /nfs/dbraw/zinc/01/59/78/346015978.db2.gz QNVQFFQVJOCOCF-NKWVEPMBSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H]1CN(CC(N)=S)C(=O)[C@H]1C 307396285 346015993 /nfs/dbraw/zinc/01/59/93/346015993.db2.gz QTGVFDYWCYRMEN-RITPCOANSA-N 0 0 186.280 0.387 10 0 ACAERN CO[C@@H](C)[C@@H]1NC(=O)C12CCC2 307396252 346016003 /nfs/dbraw/zinc/01/60/03/346016003.db2.gz QNVQFFQVJOCOCF-BQBZGAKWSA-N 0 0 169.224 0.690 10 0 ACAERN O=C([O-])C1(CCF)C[NH2+]C1 307397185 346016166 /nfs/dbraw/zinc/01/61/66/346016166.db2.gz UWWNWXWCIQMDCT-UHFFFAOYSA-N 0 0 147.149 0.020 10 0 ACAERN COC[C@@](C)(O)c1cnc(C)n1C 307397363 346016186 /nfs/dbraw/zinc/01/61/86/346016186.db2.gz VKLPYIHFPHWXDC-SECBINFHSA-N 0 0 184.239 0.582 10 0 ACAERN C[C@@]1(CO)CCN(c2ncccn2)C1 307397128 346016301 /nfs/dbraw/zinc/01/63/01/346016301.db2.gz QJVFWRRVLBICLD-SNVBAGLBSA-N 0 0 193.250 0.685 10 0 ACAERN COC[C@](C)(O)c1cnc(C)n1C 307397364 346016452 /nfs/dbraw/zinc/01/64/52/346016452.db2.gz VKLPYIHFPHWXDC-VIFPVBQESA-N 0 0 184.239 0.582 10 0 ACAERN C[C@]1(CO)CCN(c2ncccn2)C1 307397127 346016491 /nfs/dbraw/zinc/01/64/91/346016491.db2.gz QJVFWRRVLBICLD-JTQLQIEISA-N 0 0 193.250 0.685 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]12COC(C)(C)C2 307397868 346016725 /nfs/dbraw/zinc/01/67/25/346016725.db2.gz XATHLYAWBJGULI-XCBNKYQSSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@H]1C(=O)NC[C@@]12COC(C)(C)C2 307397869 346016754 /nfs/dbraw/zinc/01/67/54/346016754.db2.gz XATHLYAWBJGULI-XVKPBYJWSA-N 0 0 183.251 0.938 10 0 ACAERN Cn1ccnc1N1CC[C@@](C)(CO)C1 307397797 346016810 /nfs/dbraw/zinc/01/68/10/346016810.db2.gz RQCWWRADZAWGFE-SNVBAGLBSA-N 0 0 195.266 0.629 10 0 ACAERN C[C@H](CO)Nc1ncc(F)cc1N 307397573 346016921 /nfs/dbraw/zinc/01/69/21/346016921.db2.gz WGLQXGCOVVOUJE-RXMQYKEDSA-N 0 0 185.202 0.596 10 0 ACAERN CC1(Cc2n[nH]c(=O)o2)CC1 307397943 346016830 /nfs/dbraw/zinc/01/68/30/346016830.db2.gz XKYFJHZRHVOBTM-UHFFFAOYSA-N 0 0 154.169 0.706 10 0 ACAERN C[C@H]1C(=O)NC[C@]12COC(C)(C)C2 307397867 346016899 /nfs/dbraw/zinc/01/68/99/346016899.db2.gz XATHLYAWBJGULI-OIBJUYFYSA-N 0 0 183.251 0.938 10 0 ACAERN Nc1cc([C@H]2[C@@H]3COC[C@@H]32)[nH]n1 307397848 346016954 /nfs/dbraw/zinc/01/69/54/346016954.db2.gz RVKLMHXMLSCHIZ-FBMACHJBSA-N 0 0 165.196 0.352 10 0 ACAERN C[C@@H](CO)Nc1ncc(F)cc1N 307397575 346016959 /nfs/dbraw/zinc/01/69/59/346016959.db2.gz WGLQXGCOVVOUJE-YFKPBYRVSA-N 0 0 185.202 0.596 10 0 ACAERN CC(C)[S@@](=O)N1CCC(=O)CC1 307397563 346016970 /nfs/dbraw/zinc/01/69/70/346016970.db2.gz RGTSSPSALAGPSK-GFCCVEGCSA-N 0 0 189.280 0.723 10 0 ACAERN CC(C)[S@](=O)N1CCC(=O)CC1 307397568 346017007 /nfs/dbraw/zinc/01/70/07/346017007.db2.gz RGTSSPSALAGPSK-LBPRGKRZSA-N 0 0 189.280 0.723 10 0 ACAERN Cn1ccnc1N1CC[C@](C)(CO)C1 307397796 346017023 /nfs/dbraw/zinc/01/70/23/346017023.db2.gz RQCWWRADZAWGFE-JTQLQIEISA-N 0 0 195.266 0.629 10 0 ACAERN CN(C(N)=S)[C@@H]1COC(C)(C)C1 307397647 346017034 /nfs/dbraw/zinc/01/70/34/346017034.db2.gz WJBMVPMBSRROCO-LURJTMIESA-N 0 0 188.296 0.729 10 0 ACAERN C[C@@H]1C(=O)NC[C@]12COC(C)(C)C2 307397866 346017037 /nfs/dbraw/zinc/01/70/37/346017037.db2.gz XATHLYAWBJGULI-GMSGAONNSA-N 0 0 183.251 0.938 10 0 ACAERN CN(C(N)=S)[C@H]1COC(C)(C)C1 307397648 346017062 /nfs/dbraw/zinc/01/70/62/346017062.db2.gz WJBMVPMBSRROCO-ZCFIWIBFSA-N 0 0 188.296 0.729 10 0 ACAERN C[C@@]1(CNC(N)=S)CCOC1 307398890 346017244 /nfs/dbraw/zinc/01/72/44/346017244.db2.gz ZKQMWZDTPKSPLB-ZETCQYMHSA-N 0 0 174.269 0.246 10 0 ACAERN C[C@@H](O)C(=O)c1ccc(N(C)C)nc1 307398388 346017288 /nfs/dbraw/zinc/01/72/88/346017288.db2.gz YDOSCMGNNNDSMG-SSDOTTSWSA-N 0 0 194.234 0.711 10 0 ACAERN C[C@]1(CNC(N)=S)CCOC1 307398799 346017391 /nfs/dbraw/zinc/01/73/91/346017391.db2.gz ZKQMWZDTPKSPLB-SSDOTTSWSA-N 0 0 174.269 0.246 10 0 ACAERN C[C@H](O)C(=O)c1ccc(N(C)C)nc1 307398389 346017411 /nfs/dbraw/zinc/01/74/11/346017411.db2.gz YDOSCMGNNNDSMG-ZETCQYMHSA-N 0 0 194.234 0.711 10 0 ACAERN Cn1nncc1C(=O)[C@]1(C)C[C@H]1F 307398529 346017511 /nfs/dbraw/zinc/01/75/11/346017511.db2.gz YIPAAXRDEWDLFO-HTRCEHHLSA-N 0 0 183.186 0.746 10 0 ACAERN Cn1nncc1C(=O)[C@@]1(C)C[C@H]1F 307398531 346017516 /nfs/dbraw/zinc/01/75/16/346017516.db2.gz YIPAAXRDEWDLFO-SVRRBLITSA-N 0 0 183.186 0.746 10 0 ACAERN c1ncn(CCNc2nncs2)n1 307398211 346017552 /nfs/dbraw/zinc/01/75/52/346017552.db2.gz SQBFNKLKKZEAFV-UHFFFAOYSA-N 0 0 196.239 0.242 10 0 ACAERN O=c1[nH]ccn1C[C@H]1[C@@H]2COC[C@@H]21 307398421 346017565 /nfs/dbraw/zinc/01/75/65/346017565.db2.gz SWRYYQQBIBIEQZ-WHUPJOBBSA-N 0 0 180.207 0.069 10 0 ACAERN Cn1nncc1C(=O)[C@]1(C)C[C@@H]1F 307398530 346017594 /nfs/dbraw/zinc/01/75/94/346017594.db2.gz YIPAAXRDEWDLFO-POYBYMJQSA-N 0 0 183.186 0.746 10 0 ACAERN c1nnc(NCCn2cnnc2)s1 307399292 346017859 /nfs/dbraw/zinc/01/78/59/346017859.db2.gz WBURRNGOKPHVOG-UHFFFAOYSA-N 0 0 196.239 0.242 10 0 ACAERN C1CN[C@H]2N=NN=C2C1 307399360 346017899 /nfs/dbraw/zinc/01/78/99/346017899.db2.gz WGTHUASYBYMPNX-YFKPBYRVSA-N 0 0 124.147 0.518 10 0 ACAERN C[S@@](=O)Nc1ccc(CCO)cc1 307399456 346017901 /nfs/dbraw/zinc/01/79/01/346017901.db2.gz WQYHCROVWQOEGP-CYBMUJFWSA-N 0 0 199.275 0.927 10 0 ACAERN C[S@](=O)Nc1ccc(CCO)cc1 307399457 346017911 /nfs/dbraw/zinc/01/79/11/346017911.db2.gz WQYHCROVWQOEGP-ZDUSSCGKSA-N 0 0 199.275 0.927 10 0 ACAERN NCc1nnc([C@@H]2[C@H]3COC[C@H]32)s1 307399278 346017984 /nfs/dbraw/zinc/01/79/84/346017984.db2.gz VZBSPIRJCHABKZ-KCQQBQQISA-N 0 0 197.263 0.357 10 0 ACAERN C1CN[C@@H]2N=NN=C2C1 307399359 346017996 /nfs/dbraw/zinc/01/79/96/346017996.db2.gz WGTHUASYBYMPNX-RXMQYKEDSA-N 0 0 124.147 0.518 10 0 ACAERN C[S@](=O)N1CCC[C@](C)(O)CC1 307400063 346018323 /nfs/dbraw/zinc/01/83/23/346018323.db2.gz YPOVMLICXJWXTL-UFBFGSQYSA-N 0 0 191.296 0.517 10 0 ACAERN C[S@@](=O)Nc1ccccc1CO 307400190 346018358 /nfs/dbraw/zinc/01/83/58/346018358.db2.gz ZJHTXEBPGSCSSC-GFCCVEGCSA-N 0 0 185.248 0.884 10 0 ACAERN C[S@](=O)N1CCC[C@@H]1CCO 307400248 346018371 /nfs/dbraw/zinc/01/83/71/346018371.db2.gz ZQZNUSFPKOKVNV-HQJQHLMTSA-N 0 0 177.269 0.127 10 0 ACAERN C[S@@](=O)N1CCC[C@@H]1CCO 307400249 346018378 /nfs/dbraw/zinc/01/83/78/346018378.db2.gz ZQZNUSFPKOKVNV-RDDDGLTNSA-N 0 0 177.269 0.127 10 0 ACAERN C[S@](=O)N1CCC[C@H]1CCO 307400247 346018383 /nfs/dbraw/zinc/01/83/83/346018383.db2.gz ZQZNUSFPKOKVNV-CPCISQLKSA-N 0 0 177.269 0.127 10 0 ACAERN Cc1nc(N[S@](=O)C(C)C)n[nH]1 307399920 346018393 /nfs/dbraw/zinc/01/83/93/346018393.db2.gz AYUHPXKMNLQSEY-GFCCVEGCSA-N 0 0 188.256 0.597 10 0 ACAERN C/C=C/CCN[S@@](C)=O 307400214 346018439 /nfs/dbraw/zinc/01/84/39/346018439.db2.gz ZNCCVJYLFBSOBA-CDAZIORVSA-N 0 0 147.243 0.836 10 0 ACAERN C/C=C/CCN[S@](C)=O 307400215 346018448 /nfs/dbraw/zinc/01/84/48/346018448.db2.gz ZNCCVJYLFBSOBA-NWALNABHSA-N 0 0 147.243 0.836 10 0 ACAERN C[S@](=O)Nc1ccccc1CO 307400191 346018451 /nfs/dbraw/zinc/01/84/51/346018451.db2.gz ZJHTXEBPGSCSSC-LBPRGKRZSA-N 0 0 185.248 0.884 10 0 ACAERN C[S@@](=O)N1CCC[C@@](C)(O)CC1 307400061 346018463 /nfs/dbraw/zinc/01/84/63/346018463.db2.gz YPOVMLICXJWXTL-PRHODGIISA-N 0 0 191.296 0.517 10 0 ACAERN C[S@@](=O)N1CCC[C@](C)(O)CC1 307400062 346018480 /nfs/dbraw/zinc/01/84/80/346018480.db2.gz YPOVMLICXJWXTL-QPUJVOFHSA-N 0 0 191.296 0.517 10 0 ACAERN C[S@](=O)N1CCC[C@@](C)(O)CC1 307400060 346018524 /nfs/dbraw/zinc/01/85/24/346018524.db2.gz YPOVMLICXJWXTL-PELKAZGASA-N 0 0 191.296 0.517 10 0 ACAERN Cc1nc(N[S@@](=O)C(C)C)n[nH]1 307399921 346018565 /nfs/dbraw/zinc/01/85/65/346018565.db2.gz AYUHPXKMNLQSEY-LBPRGKRZSA-N 0 0 188.256 0.597 10 0 ACAERN C[S@@](=O)N1CCC[C@H]1CCO 307400250 346018854 /nfs/dbraw/zinc/01/88/54/346018854.db2.gz ZQZNUSFPKOKVNV-WRWORJQWSA-N 0 0 177.269 0.127 10 0 ACAERN C[S@@](=O)Nc1ccnc(Cl)n1 307400425 346018897 /nfs/dbraw/zinc/01/88/97/346018897.db2.gz DIINETLDEXPWPG-LLVKDONJSA-N 0 0 191.643 0.835 10 0 ACAERN Cc1ccc(C=O)c(S(N)(=O)=O)c1 307401027 346018898 /nfs/dbraw/zinc/01/88/98/346018898.db2.gz APVTWJOWCQAMIN-UHFFFAOYSA-N 0 0 199.231 0.455 10 0 ACAERN NNC(=S)N[C@H]1CCC(F)(F)C1 307400751 346018920 /nfs/dbraw/zinc/01/89/20/346018920.db2.gz AHNYFVRRBYLNGM-BYPYZUCNSA-N 0 0 195.238 0.512 10 0 ACAERN NNC(=S)N[C@@H]1CCC(F)(F)C1 307400758 346018970 /nfs/dbraw/zinc/01/89/70/346018970.db2.gz AHNYFVRRBYLNGM-SCSAIBSYSA-N 0 0 195.238 0.512 10 0 ACAERN C[S@](=O)Nc1ccnc(Cl)n1 307400450 346018992 /nfs/dbraw/zinc/01/89/92/346018992.db2.gz DIINETLDEXPWPG-NSHDSACASA-N 0 0 191.643 0.835 10 0 ACAERN Nc1cc(C(=O)N2CCCO2)no1 307400770 346019040 /nfs/dbraw/zinc/01/90/40/346019040.db2.gz HOYAEUGJLGBTMO-UHFFFAOYSA-N 0 0 183.167 0.034 10 0 ACAERN C[C@H](O)C(=O)Cc1cnsn1 307400633 346019056 /nfs/dbraw/zinc/01/90/56/346019056.db2.gz ASFDHKVJSBSRBJ-BYPYZUCNSA-N 0 0 172.209 0.031 10 0 ACAERN Nc1nnc([C@@H]2[C@H]3COC[C@H]32)s1 307400291 346019062 /nfs/dbraw/zinc/01/90/62/346019062.db2.gz ZWTLZJXTBZOZHN-SCDXWVJYSA-N 0 0 183.236 0.480 10 0 ACAERN C[C@@H](O)C(=O)Cc1cnsn1 307400642 346019067 /nfs/dbraw/zinc/01/90/67/346019067.db2.gz ASFDHKVJSBSRBJ-SCSAIBSYSA-N 0 0 172.209 0.031 10 0 ACAERN Cc1[nH]cnc1Cn1cnc(CO)c1 307400722 346019131 /nfs/dbraw/zinc/01/91/31/346019131.db2.gz AIIWGFBHENLSMO-UHFFFAOYSA-N 0 0 192.222 0.455 10 0 ACAERN Cn1ncc(C[C@@H](N)C(F)(F)F)n1 307401892 346019401 /nfs/dbraw/zinc/01/94/01/346019401.db2.gz AQLYROFZAIDTIS-RXMQYKEDSA-N 0 0 194.160 0.247 10 0 ACAERN CCC1(O)CN([C@H]2CCCC2=O)C1 307401503 346019417 /nfs/dbraw/zinc/01/94/17/346019417.db2.gz AMASFXHUTGHCNW-QMMMGPOBSA-N 0 0 183.251 0.565 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@@H]1C 307401630 346019441 /nfs/dbraw/zinc/01/94/41/346019441.db2.gz AWUZENVVAVKODV-NTSWFWBYSA-N 0 0 158.201 0.646 10 0 ACAERN O=C1C[C@@H](CNc2ncns2)CN1 307401963 346019458 /nfs/dbraw/zinc/01/94/58/346019458.db2.gz AYFOKXCAEIBZIZ-RXMQYKEDSA-N 0 0 198.251 0.086 10 0 ACAERN CONC(=O)N[C@H]1CC[C@H]1C 307401643 346019470 /nfs/dbraw/zinc/01/94/70/346019470.db2.gz AWUZENVVAVKODV-RITPCOANSA-N 0 0 158.201 0.646 10 0 ACAERN CONC(=O)N[C@H]1CC[C@@H]1C 307401649 346019477 /nfs/dbraw/zinc/01/94/77/346019477.db2.gz AWUZENVVAVKODV-WDSKDSINSA-N 0 0 158.201 0.646 10 0 ACAERN CONC(=O)N[C@@H]1CC[C@H]1C 307401636 346019514 /nfs/dbraw/zinc/01/95/14/346019514.db2.gz AWUZENVVAVKODV-PHDIDXHHSA-N 0 0 158.201 0.646 10 0 ACAERN O=C1C[C@H](CNc2ncns2)CN1 307401988 346019524 /nfs/dbraw/zinc/01/95/24/346019524.db2.gz AYFOKXCAEIBZIZ-YFKPBYRVSA-N 0 0 198.251 0.086 10 0 ACAERN Cn1ncc(C[C@H](N)C(F)(F)F)n1 307401910 346019536 /nfs/dbraw/zinc/01/95/36/346019536.db2.gz AQLYROFZAIDTIS-YFKPBYRVSA-N 0 0 194.160 0.247 10 0 ACAERN FCCNc1cncc2ncnn12 307401595 346019546 /nfs/dbraw/zinc/01/95/46/346019546.db2.gz BOHHVKQJXRJGJA-UHFFFAOYSA-N 0 0 181.174 0.506 10 0 ACAERN N[C@H](C1=COCC1)C(F)F 307401828 346019572 /nfs/dbraw/zinc/01/95/72/346019572.db2.gz JINAGJXPSUMGNZ-RXMQYKEDSA-N 0 0 149.140 0.883 10 0 ACAERN CCC1(O)CN([C@@H]2CCCC2=O)C1 307401494 346019577 /nfs/dbraw/zinc/01/95/77/346019577.db2.gz AMASFXHUTGHCNW-MRVPVSSYSA-N 0 0 183.251 0.565 10 0 ACAERN N[C@@H](C1=COCC1)C(F)F 307401832 346019613 /nfs/dbraw/zinc/01/96/13/346019613.db2.gz JINAGJXPSUMGNZ-YFKPBYRVSA-N 0 0 149.140 0.883 10 0 ACAERN CC(=O)N[C@H]1[C@H]2CCC[C@H]21 307402563 346019903 /nfs/dbraw/zinc/01/99/03/346019903.db2.gz BCBVSZWGBURMJP-RNLVFQAGSA-N 0 0 139.198 0.921 10 0 ACAERN O=C1N[C@H](C(=O)NC2CC2)CS1 307402260 346020226 /nfs/dbraw/zinc/02/02/26/346020226.db2.gz BVYBIXUQOINNBC-YFKPBYRVSA-N 0 0 186.236 0.090 10 0 ACAERN O=C1N[C@@H](C(=O)NC2CC2)CS1 307402242 346020290 /nfs/dbraw/zinc/02/02/90/346020290.db2.gz BVYBIXUQOINNBC-RXMQYKEDSA-N 0 0 186.236 0.090 10 0 ACAERN C[C@]1(C2CCC2)OC(N)=NC1=O 307402294 346020327 /nfs/dbraw/zinc/02/03/27/346020327.db2.gz BROBSECOJUQGCT-MRVPVSSYSA-N 0 0 168.196 0.417 10 0 ACAERN C[C@@]1(C2CCC2)OC(N)=NC1=O 307402314 346020361 /nfs/dbraw/zinc/02/03/61/346020361.db2.gz BROBSECOJUQGCT-QMMMGPOBSA-N 0 0 168.196 0.417 10 0 ACAERN Cc1nc(C(=O)c2cn[nH]n2)cs1 307403088 346020675 /nfs/dbraw/zinc/02/06/75/346020675.db2.gz BLAXRGMEDHUQHF-UHFFFAOYSA-N 0 0 194.219 0.801 10 0 ACAERN CN1CCO[C@H](C(F)F)C1 307402935 346020781 /nfs/dbraw/zinc/02/07/81/346020781.db2.gz BBKHJAMCCNFZAL-YFKPBYRVSA-N 0 0 151.156 0.582 10 0 ACAERN CC[S@](C)(=O)=Nc1nnc(N)o1 307403502 346021247 /nfs/dbraw/zinc/02/12/47/346021247.db2.gz ATLZMEMZKIUPPQ-LBPRGKRZSA-N 0 0 190.228 0.401 10 0 ACAERN CN(C#N)C(=O)[C@H]1CCCOC1 307403754 346021379 /nfs/dbraw/zinc/02/13/79/346021379.db2.gz CCNWDCABNMCTHT-ZETCQYMHSA-N 0 0 168.196 0.352 10 0 ACAERN CC1(C(=O)NCC(N)=S)CC1 307403984 346021386 /nfs/dbraw/zinc/02/13/86/346021386.db2.gz JDRVQLXRYGIUJL-UHFFFAOYSA-N 0 0 172.253 0.189 10 0 ACAERN CN(C#N)C(=O)[C@@H]1CCCOC1 307403747 346021390 /nfs/dbraw/zinc/02/13/90/346021390.db2.gz CCNWDCABNMCTHT-SSDOTTSWSA-N 0 0 168.196 0.352 10 0 ACAERN Cc1occc1CNS(C)(=O)=O 307403794 346021456 /nfs/dbraw/zinc/02/14/56/346021456.db2.gz CDGYEPPXNWLLDO-UHFFFAOYSA-N 0 0 189.236 0.637 10 0 ACAERN CC[S@@](C)(=O)=Nc1nnc(N)o1 307403498 346021463 /nfs/dbraw/zinc/02/14/63/346021463.db2.gz ATLZMEMZKIUPPQ-GFCCVEGCSA-N 0 0 190.228 0.401 10 0 ACAERN O=C1CN([C@@H]2CCCOCC2)C(=O)N1 307404177 346021478 /nfs/dbraw/zinc/02/14/78/346021478.db2.gz JMQVAXKRPDVLPQ-SSDOTTSWSA-N 0 0 198.222 0.107 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@]1(C)C(N)=NC(=O)N1C 307404463 346021832 /nfs/dbraw/zinc/02/18/32/346021832.db2.gz DJQCSBSYEKUGER-JHEQGTHGSA-N 0 0 181.239 0.824 10 0 ACAERN C[C@@H]1C[C@H]1[C@]1(C)C(N)=NC(=O)N1C 307404462 346021865 /nfs/dbraw/zinc/02/18/65/346021865.db2.gz DJQCSBSYEKUGER-HCVRKRLWSA-N 0 0 181.239 0.824 10 0 ACAERN C[C@@H]1C[C@H]1[C@@]1(C)C(N)=NC(=O)N1C 307404464 346021911 /nfs/dbraw/zinc/02/19/11/346021911.db2.gz DJQCSBSYEKUGER-KCRUCZTKSA-N 0 0 181.239 0.824 10 0 ACAERN C[C@@H]1C[C@@H]1[C@]1(C)C(N)=NC(=O)N1C 307404466 346021988 /nfs/dbraw/zinc/02/19/88/346021988.db2.gz DJQCSBSYEKUGER-QIOHGKGESA-N 0 0 181.239 0.824 10 0 ACAERN CNC(=S)NCCC(F)F 307404441 346022066 /nfs/dbraw/zinc/02/20/66/346022066.db2.gz DHDZYEBQBFMVSO-UHFFFAOYSA-N 0 0 168.212 0.736 10 0 ACAERN O=C1CN([C@H]2CCCOCC2)C(=O)N1 307404183 346022095 /nfs/dbraw/zinc/02/20/95/346022095.db2.gz JMQVAXKRPDVLPQ-ZETCQYMHSA-N 0 0 198.222 0.107 10 0 ACAERN OC[C@@H](NO)c1ccc(F)cc1 307405065 346022101 /nfs/dbraw/zinc/02/21/01/346022101.db2.gz CRFSDTFWDQYJSF-MRVPVSSYSA-N 0 0 171.171 0.838 10 0 ACAERN NC(=O)[C@@H](O)CC1CCCC1 307405183 346022402 /nfs/dbraw/zinc/02/24/02/346022402.db2.gz DOENUMMLUWENOQ-ZETCQYMHSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@H]1CC[C@H]1N1CCC(=O)C1=O 307405140 346022345 /nfs/dbraw/zinc/02/23/45/346022345.db2.gz CYCLLURLLGWUGJ-NKWVEPMBSA-N 0 0 167.208 0.586 10 0 ACAERN CO[C@@H](C)[C@@H](N)C(F)F 307405499 346022363 /nfs/dbraw/zinc/02/23/63/346022363.db2.gz FBJWEMDHNPRDTN-IUYQGCFVSA-N 0 0 139.145 0.614 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ccnc(N)n1 307405109 346022409 /nfs/dbraw/zinc/02/24/09/346022409.db2.gz CUZSQSITQOJGRR-RITPCOANSA-N 0 0 182.227 0.240 10 0 ACAERN CO[C@H](C)[C@H](N)C(F)F 307405495 346022429 /nfs/dbraw/zinc/02/24/29/346022429.db2.gz FBJWEMDHNPRDTN-DMTCNVIQSA-N 0 0 139.145 0.614 10 0 ACAERN C[C@H]1CC[C@@H]1N1CCC(=O)C1=O 307405139 346022491 /nfs/dbraw/zinc/02/24/91/346022491.db2.gz CYCLLURLLGWUGJ-BQBZGAKWSA-N 0 0 167.208 0.586 10 0 ACAERN NC(=O)[C@H](O)CC1CCCC1 307405181 346022563 /nfs/dbraw/zinc/02/25/63/346022563.db2.gz DOENUMMLUWENOQ-SSDOTTSWSA-N 0 0 157.213 0.413 10 0 ACAERN C[C@@H]1CC[C@H]1N1CCC(=O)C1=O 307405141 346022568 /nfs/dbraw/zinc/02/25/68/346022568.db2.gz CYCLLURLLGWUGJ-RNFRBKRXSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ccnc(N)n1 307405108 346022587 /nfs/dbraw/zinc/02/25/87/346022587.db2.gz CUZSQSITQOJGRR-PHDIDXHHSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@@H]1CC[C@@H]1N1CCC(=O)C1=O 307405142 346022741 /nfs/dbraw/zinc/02/27/41/346022741.db2.gz CYCLLURLLGWUGJ-RQJHMYQMSA-N 0 0 167.208 0.586 10 0 ACAERN CC[C@@H]1CN([S@](C)=O)CCC1=O 307406318 346022993 /nfs/dbraw/zinc/02/29/93/346022993.db2.gz FIPXZWOMBVKJGU-KRTXAFLBSA-N 0 0 189.280 0.581 10 0 ACAERN CC[C@@H]1CN([S@@](C)=O)CCC1=O 307406314 346023044 /nfs/dbraw/zinc/02/30/44/346023044.db2.gz FIPXZWOMBVKJGU-JMCQJSRRSA-N 0 0 189.280 0.581 10 0 ACAERN CC[C@H]1CN([S@](C)=O)CCC1=O 307406320 346023060 /nfs/dbraw/zinc/02/30/60/346023060.db2.gz FIPXZWOMBVKJGU-MADCSZMMSA-N 0 0 189.280 0.581 10 0 ACAERN O=C1NC(=O)[C@@H](CC(F)(F)F)N1 307406292 346023116 /nfs/dbraw/zinc/02/31/16/346023116.db2.gz DGBQHAIDNHNQJY-UWTATZPHSA-N 0 0 182.101 0.147 10 0 ACAERN O=C1NC(=O)[C@H](CC(F)(F)F)N1 307406291 346023196 /nfs/dbraw/zinc/02/31/96/346023196.db2.gz DGBQHAIDNHNQJY-REOHCLBHSA-N 0 0 182.101 0.147 10 0 ACAERN CC[C@H]1CN([S@@](C)=O)CCC1=O 307406316 346023270 /nfs/dbraw/zinc/02/32/70/346023270.db2.gz FIPXZWOMBVKJGU-JVXZTZIISA-N 0 0 189.280 0.581 10 0 ACAERN Cn1cnc([C@@H]([NH3+])C(C)(C)C(=O)[O-])c1 307406804 346023489 /nfs/dbraw/zinc/02/34/89/346023489.db2.gz FLRPOAADLMIYFY-SSDOTTSWSA-N 0 0 197.238 0.531 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)C(F)F 307407162 346023518 /nfs/dbraw/zinc/02/35/18/346023518.db2.gz DGJGIXZOADEXQR-QWWZWVQMSA-N 0 0 167.155 0.137 10 0 ACAERN C[C@H](NC(=O)C(F)F)[C@@H](C)O 307407159 346023568 /nfs/dbraw/zinc/02/35/68/346023568.db2.gz DGJGIXZOADEXQR-IUYQGCFVSA-N 0 0 167.155 0.137 10 0 ACAERN C/C=C/Cn1cc[nH]c1=O 307406766 346023634 /nfs/dbraw/zinc/02/36/34/346023634.db2.gz FLIOVXGVMFKVIP-NSCUHMNNSA-N 0 0 138.170 0.753 10 0 ACAERN NC(=O)[C@H]1C[C@@H]1C1CC1 307406828 346023637 /nfs/dbraw/zinc/02/36/37/346023637.db2.gz DEGTWJVMNGRKKW-RITPCOANSA-N 0 0 125.171 0.518 10 0 ACAERN Cn1cnc([C@H]([NH3+])C(C)(C)C(=O)[O-])c1 307406827 346023683 /nfs/dbraw/zinc/02/36/83/346023683.db2.gz FLRPOAADLMIYFY-ZETCQYMHSA-N 0 0 197.238 0.531 10 0 ACAERN CC[S@@](=O)Nc1ccncc1N 307406873 346023709 /nfs/dbraw/zinc/02/37/09/346023709.db2.gz DSSFXPUKGAJBDI-GFCCVEGCSA-N 0 0 185.252 0.759 10 0 ACAERN C=C(Cl)C(=O)N[C@H]1CCOC1=O 307406858 346023716 /nfs/dbraw/zinc/02/37/16/346023716.db2.gz DRZNMYAGSGBKRC-YFKPBYRVSA-N 0 0 189.598 0.171 10 0 ACAERN CC[S@](=O)Nc1ccncc1N 307406875 346023725 /nfs/dbraw/zinc/02/37/25/346023725.db2.gz DSSFXPUKGAJBDI-LBPRGKRZSA-N 0 0 185.252 0.759 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)C(F)F 307407155 346023848 /nfs/dbraw/zinc/02/38/48/346023848.db2.gz DGJGIXZOADEXQR-IMJSIDKUSA-N 0 0 167.155 0.137 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)C(F)F 307407151 346023863 /nfs/dbraw/zinc/02/38/63/346023863.db2.gz DGJGIXZOADEXQR-DMTCNVIQSA-N 0 0 167.155 0.137 10 0 ACAERN C=C(Cl)C(=O)N[C@@H]1CCOC1=O 307406856 346023883 /nfs/dbraw/zinc/02/38/83/346023883.db2.gz DRZNMYAGSGBKRC-RXMQYKEDSA-N 0 0 189.598 0.171 10 0 ACAERN CN1C(=S)N=NC1N1CCC1 307407448 346023891 /nfs/dbraw/zinc/02/38/91/346023891.db2.gz COKGZNGEFZKKGD-UHFFFAOYSA-N 0 0 170.241 0.314 10 0 ACAERN CC(C)[C@@H](C)[C@@H]1OC(N)=NC1=O 307408168 346024382 /nfs/dbraw/zinc/02/43/82/346024382.db2.gz FTPFYDORVAAXMM-RITPCOANSA-N 0 0 170.212 0.519 10 0 ACAERN CSC1([C@@H](O)c2cnn(C)n2)CC1 307408199 346024078 /nfs/dbraw/zinc/02/40/78/346024078.db2.gz DWVBCSXJVDHFJO-ZETCQYMHSA-N 0 0 199.279 0.744 10 0 ACAERN Cc1nc(C(=O)c2cn(C)nn2)co1 307407850 346024087 /nfs/dbraw/zinc/02/40/87/346024087.db2.gz HCSPQZNAQATAHO-UHFFFAOYSA-N 0 0 192.178 0.343 10 0 ACAERN CNC(=O)N1CCC[C@H](O)[C@H]1C 307407535 346024100 /nfs/dbraw/zinc/02/41/00/346024100.db2.gz CSKJYMZFUCJISR-RQJHMYQMSA-N 0 0 172.228 0.171 10 0 ACAERN CNC(=O)N1CCC[C@@H](O)[C@@H]1C 307407530 346024127 /nfs/dbraw/zinc/02/41/27/346024127.db2.gz CSKJYMZFUCJISR-NKWVEPMBSA-N 0 0 172.228 0.171 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@H]2CC[C@H]2C)n1 307407724 346024154 /nfs/dbraw/zinc/02/41/54/346024154.db2.gz NZGPADQKVZKMTI-VDTYLAMSSA-N 0 0 194.238 0.641 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@@H]2CC[C@H]2C)n1 307407723 346024179 /nfs/dbraw/zinc/02/41/79/346024179.db2.gz NZGPADQKVZKMTI-IYSWYEEDSA-N 0 0 194.238 0.641 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@H]2CC[C@@H]2C)n1 307407722 346024302 /nfs/dbraw/zinc/02/43/02/346024302.db2.gz NZGPADQKVZKMTI-FSPLSTOPSA-N 0 0 194.238 0.641 10 0 ACAERN CNC(=O)N1CCC[C@H](O)[C@@H]1C 307407527 346024309 /nfs/dbraw/zinc/02/43/09/346024309.db2.gz CSKJYMZFUCJISR-BQBZGAKWSA-N 0 0 172.228 0.171 10 0 ACAERN CC(C)[C@H](C)[C@H]1OC(N)=NC1=O 307408162 346024328 /nfs/dbraw/zinc/02/43/28/346024328.db2.gz FTPFYDORVAAXMM-NTSWFWBYSA-N 0 0 170.212 0.519 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@@H]2CC[C@@H]2C)n1 307407721 346024343 /nfs/dbraw/zinc/02/43/43/346024343.db2.gz NZGPADQKVZKMTI-CAHLUQPWSA-N 0 0 194.238 0.641 10 0 ACAERN CSC1([C@H](O)c2cnn(C)n2)CC1 307408197 346024360 /nfs/dbraw/zinc/02/43/60/346024360.db2.gz DWVBCSXJVDHFJO-SSDOTTSWSA-N 0 0 199.279 0.744 10 0 ACAERN CC(C)[C@H](C)[C@@H]1OC(N)=NC1=O 307408171 346024391 /nfs/dbraw/zinc/02/43/91/346024391.db2.gz FTPFYDORVAAXMM-WDSKDSINSA-N 0 0 170.212 0.519 10 0 ACAERN CNC(=O)N1CCC[C@@H](O)[C@H]1C 307407532 346024484 /nfs/dbraw/zinc/02/44/84/346024484.db2.gz CSKJYMZFUCJISR-RNFRBKRXSA-N 0 0 172.228 0.171 10 0 ACAERN CC(C)[C@@H](C)[C@H]1OC(N)=NC1=O 307408165 346024492 /nfs/dbraw/zinc/02/44/92/346024492.db2.gz FTPFYDORVAAXMM-PHDIDXHHSA-N 0 0 170.212 0.519 10 0 ACAERN CCC1(CC)C(=O)NC(=O)CN1C 307408672 346024770 /nfs/dbraw/zinc/02/47/70/346024770.db2.gz HNDPVAJKSXTTNJ-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN CC1(C)CC[C@@H](C(N)=O)O1 307408332 346024643 /nfs/dbraw/zinc/02/46/43/346024643.db2.gz FXGNSMLJDPRKSY-YFKPBYRVSA-N 0 0 143.186 0.429 10 0 ACAERN C[C@@H]1CC[C@H]1N1CNC2(CC2)C1=O 307408825 346024651 /nfs/dbraw/zinc/02/46/51/346024651.db2.gz FMMTYWDOILIZBD-HTQZYQBOSA-N 0 0 180.251 0.707 10 0 ACAERN Cn1cncc1CNc1csnn1 307408518 346024701 /nfs/dbraw/zinc/02/47/01/346024701.db2.gz FBYJMGQCQBOSGV-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN NC(=O)N1CCCC12CCOCC2 307408574 346024815 /nfs/dbraw/zinc/02/48/15/346024815.db2.gz CYNYRGIZDINFRF-UHFFFAOYSA-N 0 0 184.239 0.710 10 0 ACAERN Cc1nnsc1C[C@@H]1CCNC1=O 307408817 346024862 /nfs/dbraw/zinc/02/48/62/346024862.db2.gz FMGOWZKNXIMLTJ-LURJTMIESA-N 0 0 197.263 0.525 10 0 ACAERN C[C@H]1CC[C@H]1N1CNC2(CC2)C1=O 307408827 346024879 /nfs/dbraw/zinc/02/48/79/346024879.db2.gz FMMTYWDOILIZBD-JGVFFNPUSA-N 0 0 180.251 0.707 10 0 ACAERN C[C@H]1CC[C@@H]1N1CNC2(CC2)C1=O 307408831 346024959 /nfs/dbraw/zinc/02/49/59/346024959.db2.gz FMMTYWDOILIZBD-YUMQZZPRSA-N 0 0 180.251 0.707 10 0 ACAERN Cc1nnsc1C[C@H]1CCNC1=O 307408819 346025004 /nfs/dbraw/zinc/02/50/04/346025004.db2.gz FMGOWZKNXIMLTJ-ZCFIWIBFSA-N 0 0 197.263 0.525 10 0 ACAERN C[C@@H]1CC[C@@H]1N1CNC2(CC2)C1=O 307408829 346025009 /nfs/dbraw/zinc/02/50/09/346025009.db2.gz FMMTYWDOILIZBD-SFYZADRCSA-N 0 0 180.251 0.707 10 0 ACAERN CO[C@@H](C)[C@H](O)c1c(C)cnn1C 307409263 346025330 /nfs/dbraw/zinc/02/53/30/346025330.db2.gz FPZNPNNRKRDCTC-CBAPKCEASA-N 0 0 184.239 0.797 10 0 ACAERN C/C=C/CN1CCC(=O)C1 307408985 346025332 /nfs/dbraw/zinc/02/53/32/346025332.db2.gz FYAJMHLTNUOWDI-NSCUHMNNSA-N 0 0 139.198 0.837 10 0 ACAERN CO[C@H](C)[C@@H](O)c1c(C)cnn1C 307409265 346025339 /nfs/dbraw/zinc/02/53/39/346025339.db2.gz FPZNPNNRKRDCTC-VXNVDRBHSA-N 0 0 184.239 0.797 10 0 ACAERN Cn1ccc(NCCF)cc1=O 307408914 346025434 /nfs/dbraw/zinc/02/54/34/346025434.db2.gz OZYGHVBGPWUTSL-UHFFFAOYSA-N 0 0 170.187 0.767 10 0 ACAERN Cn1nccc1[C@@H](N)c1ccsn1 307409415 346025437 /nfs/dbraw/zinc/02/54/37/346025437.db2.gz DNCRJSTVRBZEMN-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN CCn1nncc1N1CCOCC1 307409262 346025556 /nfs/dbraw/zinc/02/55/56/346025556.db2.gz POYHKJWKRGDZCO-UHFFFAOYSA-N 0 0 182.227 0.135 10 0 ACAERN CO[C@@H](C)[C@@H](O)c1c(C)cnn1C 307409264 346025558 /nfs/dbraw/zinc/02/55/58/346025558.db2.gz FPZNPNNRKRDCTC-IONNQARKSA-N 0 0 184.239 0.797 10 0 ACAERN CO[C@H](C)[C@H](O)c1c(C)cnn1C 307409260 346025599 /nfs/dbraw/zinc/02/55/99/346025599.db2.gz FPZNPNNRKRDCTC-APPZFPTMSA-N 0 0 184.239 0.797 10 0 ACAERN C[C@@H]1CCN([C@H](C)C(N)=O)C[C@H]1F 307410246 346025996 /nfs/dbraw/zinc/02/59/96/346025996.db2.gz OHUJDWQIFANHGH-BWZBUEFSSA-N 0 0 188.246 0.540 10 0 ACAERN Nc1ccccc1CN1CC(O)C1 307410022 346026123 /nfs/dbraw/zinc/02/61/23/346026123.db2.gz GIFKJOATPUAVOF-UHFFFAOYSA-N 0 0 178.235 0.445 10 0 ACAERN NC(=O)N1CC2(CCCOC2)C1 307409993 346026192 /nfs/dbraw/zinc/02/61/92/346026192.db2.gz GDKRYNWHAFHUOI-UHFFFAOYSA-N 0 0 170.212 0.178 10 0 ACAERN C[C@@H]1CCN([C@H](C)C(N)=O)C[C@@H]1F 307410249 346026250 /nfs/dbraw/zinc/02/62/50/346026250.db2.gz OHUJDWQIFANHGH-PRJMDXOYSA-N 0 0 188.246 0.540 10 0 ACAERN O=C(Nc1c[nH]cn1)NC1CC1 307409808 346026261 /nfs/dbraw/zinc/02/62/61/346026261.db2.gz NUJNASLNHHYUIF-UHFFFAOYSA-N 0 0 166.184 0.694 10 0 ACAERN C[C@@H](C(N)=O)N1CC[C@@H](C)[C@@H](F)C1 307410247 346026293 /nfs/dbraw/zinc/02/62/93/346026293.db2.gz OHUJDWQIFANHGH-CSMHCCOUSA-N 0 0 188.246 0.540 10 0 ACAERN Fc1cnc(Sc2cn[nH]n2)nc1 307411309 346026518 /nfs/dbraw/zinc/02/65/18/346026518.db2.gz HDBLJMPFNPPAFS-UHFFFAOYSA-N 0 0 197.198 0.885 10 0 ACAERN NN[C@@H](c1ccc[nH]1)c1cnns1 307411013 346026544 /nfs/dbraw/zinc/02/65/44/346026544.db2.gz JXNMFMHJYNYKOK-ZETCQYMHSA-N 0 0 195.251 0.419 10 0 ACAERN Nc1ccc(F)c(=O)[nH]1 307411233 346026587 /nfs/dbraw/zinc/02/65/87/346026587.db2.gz RCVXZYXCYVRYQT-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN O=C(NCCF)Nc1cn[nH]c1 307410547 346026594 /nfs/dbraw/zinc/02/65/94/346026594.db2.gz GRZHPMUECAZSQQ-UHFFFAOYSA-N 0 0 172.163 0.501 10 0 ACAERN Cn1cc(NCc2cncs2)nn1 307411105 346026701 /nfs/dbraw/zinc/02/67/01/346026701.db2.gz PLPZDCOWJPTIHT-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN OCC[C@@H]1CCCN1c1cccnn1 307411072 346026824 /nfs/dbraw/zinc/02/68/24/346026824.db2.gz PHOROCMFFHSBTB-VIFPVBQESA-N 0 0 193.250 0.828 10 0 ACAERN CCN1CC(=O)N[C@]12CCSC2 307411464 346026835 /nfs/dbraw/zinc/02/68/35/346026835.db2.gz HIAIWZUHJYJJHZ-MRVPVSSYSA-N 0 0 186.280 0.271 10 0 ACAERN COc1cc(C(N)=O)c(F)cc1O 307410747 346026862 /nfs/dbraw/zinc/02/68/62/346026862.db2.gz QYOCLNIKAUONDK-UHFFFAOYSA-N 0 0 185.154 0.639 10 0 ACAERN CCN1CC(=O)N[C@@]12CCSC2 307411484 346026888 /nfs/dbraw/zinc/02/68/88/346026888.db2.gz HIAIWZUHJYJJHZ-QMMMGPOBSA-N 0 0 186.280 0.271 10 0 ACAERN NN[C@H](c1ccc[nH]1)c1cnns1 307411011 346026892 /nfs/dbraw/zinc/02/68/92/346026892.db2.gz JXNMFMHJYNYKOK-SSDOTTSWSA-N 0 0 195.251 0.419 10 0 ACAERN CC1(C)CN(c2ncc(N)cn2)C1 307412009 346027244 /nfs/dbraw/zinc/02/72/44/346027244.db2.gz HUUZKALYJIQQQH-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN Cn1c(Cl)cnc1CNC(N)=O 307412028 346027314 /nfs/dbraw/zinc/02/73/14/346027314.db2.gz GHHPTULJKFOKEJ-UHFFFAOYSA-N 0 0 188.618 0.242 10 0 ACAERN OC[C@@H]1C[C@@H]1Nc1cncc(Cl)n1 307412299 346027382 /nfs/dbraw/zinc/02/73/82/346027382.db2.gz GPXLTLSQVNHNDE-WDSKDSINSA-N 0 0 199.641 0.923 10 0 ACAERN OC[C@H]1C[C@@H]1Nc1cncc(Cl)n1 307412298 346027465 /nfs/dbraw/zinc/02/74/65/346027465.db2.gz GPXLTLSQVNHNDE-RITPCOANSA-N 0 0 199.641 0.923 10 0 ACAERN C[C@@H]1N[C@]2(C[C@H](C)[C@H]2C)C(=O)NC1=O 307412356 346027758 /nfs/dbraw/zinc/02/77/58/346027758.db2.gz QYDIYGUSSHHBHL-XIVUIJJLSA-N 0 0 196.250 0.036 10 0 ACAERN C/C(=C\c1cnn(C)n1)[N+](=O)[O-] 307413334 346027871 /nfs/dbraw/zinc/02/78/71/346027871.db2.gz UGKCAXHWFYKPHY-HWKANZROSA-N 0 0 168.156 0.453 10 0 ACAERN O=C1OCC[C@H]1N[C@@H]1CCCOC1 307413834 346027904 /nfs/dbraw/zinc/02/79/04/346027904.db2.gz SMPHKZDSVUDLHJ-HTQZYQBOSA-N 0 0 185.223 0.071 10 0 ACAERN O=C1OCC[C@@H]1N[C@H]1CCCOC1 307413840 346027913 /nfs/dbraw/zinc/02/79/13/346027913.db2.gz SMPHKZDSVUDLHJ-YUMQZZPRSA-N 0 0 185.223 0.071 10 0 ACAERN CC(C)Nc1ccnc(C(=N)N)n1 307413541 346027949 /nfs/dbraw/zinc/02/79/49/346027949.db2.gz HHODDLGBEXGBSD-UHFFFAOYSA-N 0 0 179.227 0.581 10 0 ACAERN O=C1OCC[C@@H]1N[C@@H]1CCCOC1 307413838 346028272 /nfs/dbraw/zinc/02/82/72/346028272.db2.gz SMPHKZDSVUDLHJ-SFYZADRCSA-N 0 0 185.223 0.071 10 0 ACAERN O=C1OCC[C@H]1N[C@H]1CCCOC1 307413836 346028289 /nfs/dbraw/zinc/02/82/89/346028289.db2.gz SMPHKZDSVUDLHJ-JGVFFNPUSA-N 0 0 185.223 0.071 10 0 ACAERN Cn1cnnc1[C@H](N)C(F)(F)F 307413974 346028452 /nfs/dbraw/zinc/02/84/52/346028452.db2.gz JIEQGXYFLLBNKV-VKHMYHEASA-N 0 0 180.133 0.377 10 0 ACAERN Cn1cnnc1[C@@H](N)C(F)(F)F 307413973 346028590 /nfs/dbraw/zinc/02/85/90/346028590.db2.gz JIEQGXYFLLBNKV-GSVOUGTGSA-N 0 0 180.133 0.377 10 0 ACAERN Cn1ncnc1C(=O)c1cccnc1 307414637 346028598 /nfs/dbraw/zinc/02/85/98/346028598.db2.gz WISINWPNQSFRFP-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN C/C=C/CN1CCC(=O)CC1=O 307415580 346029280 /nfs/dbraw/zinc/02/92/80/346029280.db2.gz KTTQPDUKLMXHCN-NSCUHMNNSA-N 0 0 167.208 0.754 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1nonc1N 307415757 346029304 /nfs/dbraw/zinc/02/93/04/346029304.db2.gz VMSRGDXRVJQTAS-WHFBIAKZSA-N 0 0 196.210 0.180 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1nonc1N 307415756 346029470 /nfs/dbraw/zinc/02/94/70/346029470.db2.gz VMSRGDXRVJQTAS-UHNVWZDZSA-N 0 0 196.210 0.180 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1nonc1N 307415753 346029490 /nfs/dbraw/zinc/02/94/90/346029490.db2.gz VMSRGDXRVJQTAS-CRCLSJGQSA-N 0 0 196.210 0.180 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1nonc1N 307415755 346029633 /nfs/dbraw/zinc/02/96/33/346029633.db2.gz VMSRGDXRVJQTAS-RFZPGFLSSA-N 0 0 196.210 0.180 10 0 ACAERN c1c[nH]c(N2CCSCC2)n1 307416108 346029687 /nfs/dbraw/zinc/02/96/87/346029687.db2.gz JZMPLVVHGJGTSL-UHFFFAOYSA-N 0 0 169.253 0.963 10 0 ACAERN Cc1ccc(OC(N)=O)c(N)n1 307417144 346029899 /nfs/dbraw/zinc/02/98/99/346029899.db2.gz LNWSEEQFCZFFOD-UHFFFAOYSA-N 0 0 167.168 0.430 10 0 ACAERN Cn1cncc1CNc1cnsn1 307417098 346030028 /nfs/dbraw/zinc/03/00/28/346030028.db2.gz LMFALYOOTXBWPJ-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN OC[C@H]1CCCN1Cc1cocn1 307416452 346030033 /nfs/dbraw/zinc/03/00/33/346030033.db2.gz KGLXGZHGQPJUKF-SECBINFHSA-N 0 0 182.223 0.631 10 0 ACAERN C[C@](O)(Cn1cncn1)C(F)(F)F 307416715 346030068 /nfs/dbraw/zinc/03/00/68/346030068.db2.gz VYRDMDOLXCLWTI-YFKPBYRVSA-N 0 0 195.144 0.591 10 0 ACAERN O=C1CCN(C[C@H]2[C@@H]3COC[C@@H]32)C1 307417188 346030129 /nfs/dbraw/zinc/03/01/29/346030129.db2.gz GEPIIDAJPLJRTG-OWUUHHOZSA-N 0 0 181.235 0.154 10 0 ACAERN CC(C)[C@H]1OC[C@H](O)CO1 307416716 346030281 /nfs/dbraw/zinc/03/02/81/346030281.db2.gz VYVKGTCKMKMIQQ-LJGSYFOKSA-N 0 0 146.186 0.376 10 0 ACAERN CSC1([C@@H]2OC(N)=NC2=O)CC1 307417699 346030452 /nfs/dbraw/zinc/03/04/52/346030452.db2.gz GHZYFYHLUZUIQM-SCSAIBSYSA-N 0 0 186.236 0.122 10 0 ACAERN Cn1cc(NC2COCCOC2)cn1 307417672 346030603 /nfs/dbraw/zinc/03/06/03/346030603.db2.gz LBWLPOJWJTWQKG-UHFFFAOYSA-N 0 0 197.238 0.247 10 0 ACAERN CSC1([C@H]2OC(N)=NC2=O)CC1 307417698 346030650 /nfs/dbraw/zinc/03/06/50/346030650.db2.gz GHZYFYHLUZUIQM-BYPYZUCNSA-N 0 0 186.236 0.122 10 0 ACAERN C[C@H]1CC(c2ncnn2C)=C[C@@H](O)C1 307419550 346031050 /nfs/dbraw/zinc/03/10/50/346031050.db2.gz NAZOILUAVOPBKU-CBAPKCEASA-N 0 0 193.250 0.989 10 0 ACAERN C[C@@H]1CC(c2ncnn2C)=C[C@@H](O)C1 307419548 346031095 /nfs/dbraw/zinc/03/10/95/346031095.db2.gz NAZOILUAVOPBKU-APPZFPTMSA-N 0 0 193.250 0.989 10 0 ACAERN Cn1ncnc1C(=O)[C@@H]1CCOC1 307419661 346031097 /nfs/dbraw/zinc/03/10/97/346031097.db2.gz LSQQIAIRLXRNEW-ZCFIWIBFSA-N 0 0 181.195 0.034 10 0 ACAERN C[C@@H]1CC(c2ncnn2C)=C[C@H](O)C1 307419554 346031113 /nfs/dbraw/zinc/03/11/13/346031113.db2.gz NAZOILUAVOPBKU-VXNVDRBHSA-N 0 0 193.250 0.989 10 0 ACAERN [NH3+]Cc1cc(F)cnc1N1CCC1 307419553 346031128 /nfs/dbraw/zinc/03/11/28/346031128.db2.gz LEQWTTFOASHGAQ-UHFFFAOYSA-N 0 0 181.214 0.890 10 0 ACAERN Nc1n[nH]c(-c2cccc(N)c2F)n1 307419357 346031154 /nfs/dbraw/zinc/03/11/54/346031154.db2.gz HMXPCKVMXGWXHZ-UHFFFAOYSA-N 0 0 193.185 0.775 10 0 ACAERN C[C@H]1CC(c2ncnn2C)=C[C@H](O)C1 307419552 346031171 /nfs/dbraw/zinc/03/11/71/346031171.db2.gz NAZOILUAVOPBKU-IONNQARKSA-N 0 0 193.250 0.989 10 0 ACAERN Cn1ncnc1C(=O)[C@H]1CCOC1 307419660 346031217 /nfs/dbraw/zinc/03/12/17/346031217.db2.gz LSQQIAIRLXRNEW-LURJTMIESA-N 0 0 181.195 0.034 10 0 ACAERN C[NH2+]C1(C(N)=O)CC(C)(C)C1 307419787 346031225 /nfs/dbraw/zinc/03/12/25/346031225.db2.gz IAQBDCPJTAPAIR-UHFFFAOYSA-N 0 0 156.229 0.250 10 0 ACAERN CN(Cc1nncn1C)c1ncc[nH]1 307420133 346031469 /nfs/dbraw/zinc/03/14/69/346031469.db2.gz HHHNMDMEKRTPAU-UHFFFAOYSA-N 0 0 192.226 0.175 10 0 ACAERN [NH3+]Cc1cncc(N2CCC2)n1 307420212 346031480 /nfs/dbraw/zinc/03/14/80/346031480.db2.gz LJTNGIFGZIYNMI-UHFFFAOYSA-N 0 0 164.212 0.145 10 0 ACAERN C[S@](=O)N1CCc2ccc(N)cc21 307420147 346031493 /nfs/dbraw/zinc/03/14/93/346031493.db2.gz HHPBKIZBBMFNQG-ZDUSSCGKSA-N 0 0 196.275 0.925 10 0 ACAERN CC(=O)CNC(=O)C=C(C)C 307420545 346031545 /nfs/dbraw/zinc/03/15/45/346031545.db2.gz MCXPEZLHBVRRLJ-UHFFFAOYSA-N 0 0 155.197 0.658 10 0 ACAERN C[S@@](=O)N1CCc2ccc(N)cc21 307420143 346031572 /nfs/dbraw/zinc/03/15/72/346031572.db2.gz HHPBKIZBBMFNQG-CYBMUJFWSA-N 0 0 196.275 0.925 10 0 ACAERN CC(C)CN1CC(=O)NC1(C)C 307420927 346031922 /nfs/dbraw/zinc/03/19/22/346031922.db2.gz LZCGVRAAOOSCHK-UHFFFAOYSA-N 0 0 170.256 0.810 10 0 ACAERN Cn1nc(Cn2ccnc2)[nH]c1=S 307421243 346031955 /nfs/dbraw/zinc/03/19/55/346031955.db2.gz ZZGKYUVNRZIPJF-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN CO[C@@H](C(C)C)[C@H]1CC(=O)N1 307420903 346032048 /nfs/dbraw/zinc/03/20/48/346032048.db2.gz RCWMGEDYWWUMMY-SVRRBLITSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@@H](C(C)C)[C@@H]1CC(=O)N1 307420910 346032128 /nfs/dbraw/zinc/03/21/28/346032128.db2.gz RCWMGEDYWWUMMY-XPUUQOCRSA-N 0 0 157.213 0.546 10 0 ACAERN CCNC(=S)N1CCC(=O)CC1 307421822 346032149 /nfs/dbraw/zinc/03/21/49/346032149.db2.gz MTDDCDXZOBZSGN-UHFFFAOYSA-N 0 0 186.280 0.546 10 0 ACAERN CO[C@H](C(C)C)[C@@H]1CC(=O)N1 307420896 346032244 /nfs/dbraw/zinc/03/22/44/346032244.db2.gz RCWMGEDYWWUMMY-POYBYMJQSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@H](C(C)C)[C@H]1CC(=O)N1 307420889 346032271 /nfs/dbraw/zinc/03/22/71/346032271.db2.gz RCWMGEDYWWUMMY-HTRCEHHLSA-N 0 0 157.213 0.546 10 0 ACAERN CC1(O)CN(c2cc(N)ns2)C1 307420740 346032287 /nfs/dbraw/zinc/03/22/87/346032287.db2.gz HKTULAUUMJSUFM-UHFFFAOYSA-N 0 0 185.252 0.296 10 0 ACAERN Cc1sccc1[C@@H]1NC(=O)NC1=O 307422635 346032500 /nfs/dbraw/zinc/03/25/00/346032500.db2.gz SUDNGCZNNLLOAS-LURJTMIESA-N 0 0 196.231 0.937 10 0 ACAERN COC(=O)Cc1nc(C)ccc1N 307422661 346032552 /nfs/dbraw/zinc/03/25/52/346032552.db2.gz CDTFTYFKSCIBBW-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN Cc1sccc1[C@H]1NC(=O)NC1=O 307422636 346032627 /nfs/dbraw/zinc/03/26/27/346032627.db2.gz SUDNGCZNNLLOAS-ZCFIWIBFSA-N 0 0 196.231 0.937 10 0 ACAERN c1nnc(NC2CCOCC2)o1 307422151 346032701 /nfs/dbraw/zinc/03/27/01/346032701.db2.gz MXJNWLYBFWENBU-UHFFFAOYSA-N 0 0 169.184 0.661 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@@H]1[C@H]1CCOC1 307423330 346032943 /nfs/dbraw/zinc/03/29/43/346032943.db2.gz PFMKAGKKPLDXRD-XHNCKOQMSA-N 0 0 183.251 0.794 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@H]1[C@@H]1CCOC1 307423326 346032982 /nfs/dbraw/zinc/03/29/82/346032982.db2.gz PFMKAGKKPLDXRD-VGMNWLOBSA-N 0 0 183.251 0.794 10 0 ACAERN CN[C@]1(C(=O)OC)CCC[C@H]2C[C@H]21 307423049 346033035 /nfs/dbraw/zinc/03/30/35/346033035.db2.gz CGNBJAFTZMNKBS-QXFUBDJGSA-N 0 0 183.251 0.938 10 0 ACAERN CCCC(=O)c1nncn1C 307423681 346033041 /nfs/dbraw/zinc/03/30/41/346033041.db2.gz IRPWAFHMIVHSIZ-UHFFFAOYSA-N 0 0 153.185 0.798 10 0 ACAERN O=c1cc(NCC2CC2)[nH]c(=O)[nH]1 307423537 346033062 /nfs/dbraw/zinc/03/30/62/346033062.db2.gz NKTVOTBHNCZDNU-UHFFFAOYSA-N 0 0 181.195 0.710 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@H]1[C@H]1CCOC1 307423316 346033116 /nfs/dbraw/zinc/03/31/16/346033116.db2.gz PFMKAGKKPLDXRD-CIUDSAMLSA-N 0 0 183.251 0.794 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@@H]1[C@@H]1CCOC1 307423321 346033237 /nfs/dbraw/zinc/03/32/37/346033237.db2.gz PFMKAGKKPLDXRD-HRDYMLBCSA-N 0 0 183.251 0.794 10 0 ACAERN CN[C@]1(C(=O)OC)CCC[C@@H]2C[C@@H]21 307423046 346033309 /nfs/dbraw/zinc/03/33/09/346033309.db2.gz CGNBJAFTZMNKBS-KHQFGBGNSA-N 0 0 183.251 0.938 10 0 ACAERN NS(=O)(=O)N1CCCC[C@H](F)C1 307425083 346033651 /nfs/dbraw/zinc/03/36/51/346033651.db2.gz OGKWLFYWRFIDBQ-LURJTMIESA-N 0 0 196.247 0.014 10 0 ACAERN NS(=O)(=O)N1CCCC[C@@H](F)C1 307425084 346033864 /nfs/dbraw/zinc/03/38/64/346033864.db2.gz OGKWLFYWRFIDBQ-ZCFIWIBFSA-N 0 0 196.247 0.014 10 0 ACAERN CNC(=O)N1Cc2c[nH]nc2C1 307424919 346033860 /nfs/dbraw/zinc/03/38/60/346033860.db2.gz QCTYFTJGNOTPAQ-UHFFFAOYSA-N 0 0 166.184 0.065 10 0 ACAERN C[S@@](=O)Nc1ccc(=O)[nH]c1 307425815 346034111 /nfs/dbraw/zinc/03/41/11/346034111.db2.gz PTGOJOOYAUKPIB-LLVKDONJSA-N 0 0 172.209 0.493 10 0 ACAERN CN1CC(Nc2ncccn2)C1 307425675 346034173 /nfs/dbraw/zinc/03/41/73/346034173.db2.gz QUNPYGFEVLJMAH-UHFFFAOYSA-N 0 0 164.212 0.203 10 0 ACAERN C[S@](=O)Nc1ccc(=O)[nH]c1 307425816 346034247 /nfs/dbraw/zinc/03/42/47/346034247.db2.gz PTGOJOOYAUKPIB-NSHDSACASA-N 0 0 172.209 0.493 10 0 ACAERN CCC1(O)CN(c2ncc(N)s2)C1 307425739 346034283 /nfs/dbraw/zinc/03/42/83/346034283.db2.gz RDBBHLNSZFHYTM-UHFFFAOYSA-N 0 0 199.279 0.686 10 0 ACAERN CC(C)c1cc(N)n(C[C@@H](C)O)n1 307425922 346034312 /nfs/dbraw/zinc/03/43/12/346034312.db2.gz WYCSHNNVNSJXCA-SSDOTTSWSA-N 0 0 183.255 0.970 10 0 ACAERN COC(C)(C)C(=O)c1cnn(C)n1 307426400 346034357 /nfs/dbraw/zinc/03/43/57/346034357.db2.gz POGSFCHXONYDPB-UHFFFAOYSA-N 0 0 183.211 0.423 10 0 ACAERN CC(C)c1cc(N)n(C[C@H](C)O)n1 307425924 346034363 /nfs/dbraw/zinc/03/43/63/346034363.db2.gz WYCSHNNVNSJXCA-ZETCQYMHSA-N 0 0 183.255 0.970 10 0 ACAERN Cc1cnn(C)c1[C@H](O)[C@@H]1CCCO1 307427557 346034563 /nfs/dbraw/zinc/03/45/63/346034563.db2.gz YZKJGRFCKJQHLR-WCBMZHEXSA-N 0 0 196.250 0.941 10 0 ACAERN Nc1nc(-c2cncnc2)ns1 307427057 346034569 /nfs/dbraw/zinc/03/45/69/346034569.db2.gz GMKKGYLHGWORLO-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN Cc1cnn(C)c1[C@@H](O)[C@@H]1CCCO1 307427558 346034596 /nfs/dbraw/zinc/03/45/96/346034596.db2.gz YZKJGRFCKJQHLR-WPRPVWTQSA-N 0 0 196.250 0.941 10 0 ACAERN C[C@@H](O)c1cnnn1[C@H]1CCOC1 307427445 346034598 /nfs/dbraw/zinc/03/45/98/346034598.db2.gz GQMDKZIRILMCIV-RQJHMYQMSA-N 0 0 183.211 0.293 10 0 ACAERN Cc1cnn(C)c1[C@H](O)[C@H]1CCCO1 307427555 346034653 /nfs/dbraw/zinc/03/46/53/346034653.db2.gz YZKJGRFCKJQHLR-PSASIEDQSA-N 0 0 196.250 0.941 10 0 ACAERN Cc1cnn(C)c1[C@@H](O)[C@H]1CCCO1 307427556 346034817 /nfs/dbraw/zinc/03/48/17/346034817.db2.gz YZKJGRFCKJQHLR-SCZZXKLOSA-N 0 0 196.250 0.941 10 0 ACAERN C[C@@H](O)c1cnnn1[C@@H]1CCOC1 307427444 346034826 /nfs/dbraw/zinc/03/48/26/346034826.db2.gz GQMDKZIRILMCIV-RNFRBKRXSA-N 0 0 183.211 0.293 10 0 ACAERN COC[C@@H]1NC(=O)[C@H]1c1ccccc1 307428658 346035084 /nfs/dbraw/zinc/03/50/84/346035084.db2.gz UNDFIWOYTRDUSF-UWVGGRQHSA-N 0 0 191.230 0.915 10 0 ACAERN O=C(c1cscn1)[C@H]1COCCN1 307428717 346035100 /nfs/dbraw/zinc/03/51/00/346035100.db2.gz AQOTVJZSGNSIRI-ZCFIWIBFSA-N 0 0 198.247 0.314 10 0 ACAERN O=C(c1cscn1)[C@@H]1COCCN1 307428716 346035118 /nfs/dbraw/zinc/03/51/18/346035118.db2.gz AQOTVJZSGNSIRI-LURJTMIESA-N 0 0 198.247 0.314 10 0 ACAERN COC[C@H]1NC(=O)[C@H]1c1ccccc1 307428660 346035146 /nfs/dbraw/zinc/03/51/46/346035146.db2.gz UNDFIWOYTRDUSF-ZJUUUORDSA-N 0 0 191.230 0.915 10 0 ACAERN CC[S@@](=O)N1CCCC(=O)C1 307428612 346035159 /nfs/dbraw/zinc/03/51/59/346035159.db2.gz UIPSGORELWOPAK-LLVKDONJSA-N 0 0 175.253 0.335 10 0 ACAERN CC[S@](=O)N1CCCC(=O)C1 307428613 346035199 /nfs/dbraw/zinc/03/51/99/346035199.db2.gz UIPSGORELWOPAK-NSHDSACASA-N 0 0 175.253 0.335 10 0 ACAERN COC(=O)Cc1cc(F)ncn1 307428877 346035274 /nfs/dbraw/zinc/03/52/74/346035274.db2.gz IBYYLURVLLAIKK-UHFFFAOYSA-N 0 0 170.143 0.331 10 0 ACAERN COC[C@H]1NC(=O)[C@@H]1c1ccccc1 307428657 346035308 /nfs/dbraw/zinc/03/53/08/346035308.db2.gz UNDFIWOYTRDUSF-NXEZZACHSA-N 0 0 191.230 0.915 10 0 ACAERN COC[C@@H]1NC(=O)[C@@H]1c1ccccc1 307428659 346035311 /nfs/dbraw/zinc/03/53/11/346035311.db2.gz UNDFIWOYTRDUSF-VHSXEESVSA-N 0 0 191.230 0.915 10 0 ACAERN Cn1cnnc1C(=O)C(C)(C)F 307428372 346035366 /nfs/dbraw/zinc/03/53/66/346035366.db2.gz SKYPZEYYJQLAEU-UHFFFAOYSA-N 0 0 171.175 0.746 10 0 ACAERN O=C(Nc1cn[nH]c1)c1cnon1 307429053 346035395 /nfs/dbraw/zinc/03/53/95/346035395.db2.gz TVNGCHCAZXGUPH-UHFFFAOYSA-N 0 0 179.139 0.045 10 0 ACAERN NN[C@H](C1=COCC1)[C@H]1CCCOC1 307429303 346035600 /nfs/dbraw/zinc/03/56/00/346035600.db2.gz IQKMXQIQYABTFE-WPRPVWTQSA-N 0 0 198.266 0.549 10 0 ACAERN OCC[N@@H+]1CCCC[C@H](F)C1 307429760 346035603 /nfs/dbraw/zinc/03/56/03/346035603.db2.gz USUKKUDJIVTODO-QMMMGPOBSA-N 0 0 161.220 0.803 10 0 ACAERN OCC[N@@H+]1CCCC[C@@H](F)C1 307429759 346035629 /nfs/dbraw/zinc/03/56/29/346035629.db2.gz USUKKUDJIVTODO-MRVPVSSYSA-N 0 0 161.220 0.803 10 0 ACAERN Cn1ccnc1-c1csc(=O)[nH]1 307430214 346035669 /nfs/dbraw/zinc/03/56/69/346035669.db2.gz WHKKAVJWARIIPR-UHFFFAOYSA-N 0 0 181.220 0.837 10 0 ACAERN CCCC1(O)CN([C@H]2CCCC2=O)C1 307430149 346035714 /nfs/dbraw/zinc/03/57/14/346035714.db2.gz VZWCIARHAKYYNQ-VIFPVBQESA-N 0 0 197.278 0.955 10 0 ACAERN NN[C@@H](C1=COCC1)[C@@H]1CCCOC1 307429300 346035717 /nfs/dbraw/zinc/03/57/17/346035717.db2.gz IQKMXQIQYABTFE-PSASIEDQSA-N 0 0 198.266 0.549 10 0 ACAERN CCCC1(O)CN([C@@H]2CCCC2=O)C1 307430148 346035806 /nfs/dbraw/zinc/03/58/06/346035806.db2.gz VZWCIARHAKYYNQ-SECBINFHSA-N 0 0 197.278 0.955 10 0 ACAERN CCC[S@@](=O)N1CCC(=O)C1 307429523 346035811 /nfs/dbraw/zinc/03/58/11/346035811.db2.gz VHHIGCMYJCNHKJ-LLVKDONJSA-N 0 0 175.253 0.335 10 0 ACAERN CCC[S@](=O)N1CCC(=O)C1 307429524 346035830 /nfs/dbraw/zinc/03/58/30/346035830.db2.gz VHHIGCMYJCNHKJ-NSHDSACASA-N 0 0 175.253 0.335 10 0 ACAERN NN[C@H](C1=COCC1)[C@@H]1CCCOC1 307429301 346035847 /nfs/dbraw/zinc/03/58/47/346035847.db2.gz IQKMXQIQYABTFE-SCZZXKLOSA-N 0 0 198.266 0.549 10 0 ACAERN NN[C@@H](C1=COCC1)[C@H]1CCCOC1 307429302 346035884 /nfs/dbraw/zinc/03/58/84/346035884.db2.gz IQKMXQIQYABTFE-WCBMZHEXSA-N 0 0 198.266 0.549 10 0 ACAERN Cn1cnnc1C(=O)C1CC1 307431395 346036163 /nfs/dbraw/zinc/03/61/63/346036163.db2.gz WXFFCRJPSVXHJX-UHFFFAOYSA-N 0 0 151.169 0.408 10 0 ACAERN Cn1cc([C@H](N)c2ccc[nH]2)nn1 307431718 346036168 /nfs/dbraw/zinc/03/61/68/346036168.db2.gz XFIFUIBMYANQHK-MRVPVSSYSA-N 0 0 177.211 0.191 10 0 ACAERN C[C@@H](C(F)F)N1CCC(=O)NC1=O 307431319 346036173 /nfs/dbraw/zinc/03/61/73/346036173.db2.gz XLFFWEWXBUUUBX-BYPYZUCNSA-N 0 0 192.165 0.582 10 0 ACAERN C[C@H](C(F)F)N1CCC(=O)NC1=O 307431320 346036250 /nfs/dbraw/zinc/03/62/50/346036250.db2.gz XLFFWEWXBUUUBX-SCSAIBSYSA-N 0 0 192.165 0.582 10 0 ACAERN CCNC1(C(F)F)COCCOC1 307430426 346036329 /nfs/dbraw/zinc/03/63/29/346036329.db2.gz VULLLBWDPANDOG-UHFFFAOYSA-N 0 0 195.209 0.647 10 0 ACAERN Cn1cc([C@@H](N)c2ccc[nH]2)nn1 307431719 346036352 /nfs/dbraw/zinc/03/63/52/346036352.db2.gz XFIFUIBMYANQHK-QMMMGPOBSA-N 0 0 177.211 0.191 10 0 ACAERN O=C([O-])/C(F)=C/[C@H]1CCC[NH2+]1 307431930 346036717 /nfs/dbraw/zinc/03/67/17/346036717.db2.gz YKPZJQVDRLLXQY-WEWOIACBSA-N 0 0 159.160 0.676 10 0 ACAERN NCC(F)(F)c1ccncn1 307432693 346036891 /nfs/dbraw/zinc/03/68/91/346036891.db2.gz ZXGMQUWPZAXDBI-UHFFFAOYSA-N 0 0 159.139 0.527 10 0 ACAERN O=C([O-])/C(F)=C/[C@@H]1CCC[NH2+]1 307431931 346037006 /nfs/dbraw/zinc/03/70/06/346037006.db2.gz YKPZJQVDRLLXQY-YIWIKUPCSA-N 0 0 159.160 0.676 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCOC1(C)C 307432831 346037439 /nfs/dbraw/zinc/03/74/39/346037439.db2.gz JKXMHZQWNLKGAP-QMMMGPOBSA-N 0 0 173.212 0.228 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCOC1(C)C 307432829 346037429 /nfs/dbraw/zinc/03/74/29/346037429.db2.gz JKXMHZQWNLKGAP-MRVPVSSYSA-N 0 0 173.212 0.228 10 0 ACAERN N[C@@]1(c2ncc(F)cn2)CCOC1 307433390 346037446 /nfs/dbraw/zinc/03/74/46/346037446.db2.gz NXBBKNOHCQUMLR-QMMMGPOBSA-N 0 0 183.186 0.190 10 0 ACAERN N[C@]1(c2ncc(F)cn2)CCOC1 307433389 346037550 /nfs/dbraw/zinc/03/75/50/346037550.db2.gz NXBBKNOHCQUMLR-MRVPVSSYSA-N 0 0 183.186 0.190 10 0 ACAERN Cn1cnnc1C(=O)C(F)F 307433653 346037604 /nfs/dbraw/zinc/03/76/04/346037604.db2.gz KPZQODTUTMSNAX-UHFFFAOYSA-N 0 0 161.111 0.263 10 0 ACAERN C[C@@H](O)CNC(=O)C1=CCC1 307434076 346038212 /nfs/dbraw/zinc/03/82/12/346038212.db2.gz JVFBDPOYXXDMJV-ZCFIWIBFSA-N 0 0 155.197 0.204 10 0 ACAERN CC[S@](=O)Nc1ccc(N)nc1 307434004 346037876 /nfs/dbraw/zinc/03/78/76/346037876.db2.gz LOUAPDNDHFEDMV-LBPRGKRZSA-N 0 0 185.252 0.759 10 0 ACAERN C[C@H](O)CNC(=O)C1=CCC1 307434075 346037927 /nfs/dbraw/zinc/03/79/27/346037927.db2.gz JVFBDPOYXXDMJV-LURJTMIESA-N 0 0 155.197 0.204 10 0 ACAERN CC[S@@](=O)Nc1ccc(N)nc1 307434003 346037979 /nfs/dbraw/zinc/03/79/79/346037979.db2.gz LOUAPDNDHFEDMV-GFCCVEGCSA-N 0 0 185.252 0.759 10 0 ACAERN Cc1ccc(CCNN)nc1 307435084 346038570 /nfs/dbraw/zinc/03/85/70/346038570.db2.gz RPKKJNYHGREKPX-UHFFFAOYSA-N 0 0 151.213 0.396 10 0 ACAERN Cn1ncc(-c2ncccc2N)n1 307434713 346038405 /nfs/dbraw/zinc/03/84/05/346038405.db2.gz MOLBIWDJCYVEFL-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1cnc(C2=NCCN2)nc1 307435670 346038408 /nfs/dbraw/zinc/03/84/08/346038408.db2.gz SAWYWDHJWPKNSO-UHFFFAOYSA-N 0 0 162.196 0.135 10 0 ACAERN CC[C@@H]1OCCC[C@@H]1C(=O)NC 307435774 346038421 /nfs/dbraw/zinc/03/84/21/346038421.db2.gz KTDCDSUSBPCLHB-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN CSCC(=O)N[C@H]1CCC[C@@H]1O 307435293 346038460 /nfs/dbraw/zinc/03/84/60/346038460.db2.gz KLYMUXXQHKQCJA-BQBZGAKWSA-N 0 0 189.280 0.379 10 0 ACAERN CCNC(=O)c1ccc(NO)nn1 307434700 346038477 /nfs/dbraw/zinc/03/84/77/346038477.db2.gz MNRIUERYUVSSIX-UHFFFAOYSA-N 0 0 182.183 0.027 10 0 ACAERN Cc1nnc(CCNC=O)s1 307435492 346038518 /nfs/dbraw/zinc/03/85/18/346038518.db2.gz QDFZNLYWCLCNHN-UHFFFAOYSA-N 0 0 171.225 0.135 10 0 ACAERN O[C@@H](C1=COCC1)c1cnsn1 307435144 346038567 /nfs/dbraw/zinc/03/85/67/346038567.db2.gz KHXVLPLKFJTHTM-ZETCQYMHSA-N 0 0 184.220 0.876 10 0 ACAERN Cc1ccc(-n2cnc(N)n2)cn1 307435529 346038660 /nfs/dbraw/zinc/03/86/60/346038660.db2.gz NYLQZRWDQFBKCN-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CC1(CNc2cccnn2)COC1 307435147 346038707 /nfs/dbraw/zinc/03/87/07/346038707.db2.gz RSJSBNAVXAFQOG-UHFFFAOYSA-N 0 0 179.223 0.925 10 0 ACAERN Cc1cnc(-c2nc(N)n[nH]2)cn1 307435597 346038773 /nfs/dbraw/zinc/03/87/73/346038773.db2.gz OFAQVSVZQCSMEM-UHFFFAOYSA-N 0 0 176.183 0.152 10 0 ACAERN O[C@H](C1=COCC1)c1cnsn1 307435140 346038783 /nfs/dbraw/zinc/03/87/83/346038783.db2.gz KHXVLPLKFJTHTM-SSDOTTSWSA-N 0 0 184.220 0.876 10 0 ACAERN CN(C1CCC(=O)CC1)[S@@](C)=O 307436860 346039027 /nfs/dbraw/zinc/03/90/27/346039027.db2.gz PRDJZIMUYJNEIA-GFCCVEGCSA-N 0 0 189.280 0.723 10 0 ACAERN CN(c1ccc(N)cn1)[S@@](C)=O 307436117 346039059 /nfs/dbraw/zinc/03/90/59/346039059.db2.gz LBXJGYUYJLGTHJ-GFCCVEGCSA-N 0 0 185.252 0.394 10 0 ACAERN CC(=O)CCc1cnn(C)n1 307435824 346039134 /nfs/dbraw/zinc/03/91/34/346039134.db2.gz KWIDLQCBNVQRQN-UHFFFAOYSA-N 0 0 153.185 0.337 10 0 ACAERN CN(C1CCC(=O)CC1)[S@](C)=O 307436861 346039270 /nfs/dbraw/zinc/03/92/70/346039270.db2.gz PRDJZIMUYJNEIA-LBPRGKRZSA-N 0 0 189.280 0.723 10 0 ACAERN CN(c1ccc(N)cn1)[S@](C)=O 307436121 346039299 /nfs/dbraw/zinc/03/92/99/346039299.db2.gz LBXJGYUYJLGTHJ-LBPRGKRZSA-N 0 0 185.252 0.394 10 0 ACAERN CO[C@H]1C[C@@H](NC(=O)C(F)F)C1 307437146 346039571 /nfs/dbraw/zinc/03/95/71/346039571.db2.gz LRIZIGAXCLOWLQ-SYDPRGILSA-N 0 0 179.166 0.545 10 0 ACAERN CNC(=O)c1cc2c([nH]1)CCC2 307437198 346039543 /nfs/dbraw/zinc/03/95/43/346039543.db2.gz LVZUJROJCDDAAF-UHFFFAOYSA-N 0 0 164.208 0.863 10 0 ACAERN C[C@](O)(CC(N)=S)C(F)(F)F 307437110 346039545 /nfs/dbraw/zinc/03/95/45/346039545.db2.gz UMYKTOPQMCYXHC-BYPYZUCNSA-N 0 0 187.186 0.976 10 0 ACAERN CCCN1CCCc2[nH]nnc21 307437091 346039565 /nfs/dbraw/zinc/03/95/65/346039565.db2.gz ULCFZUCSIHZABG-UHFFFAOYSA-N 0 0 166.228 0.967 10 0 ACAERN OCc1c[nH]c(=S)n1CCF 307437101 346039573 /nfs/dbraw/zinc/03/95/73/346039573.db2.gz UMQUOGTVOYMUOK-UHFFFAOYSA-N 0 0 176.216 0.634 10 0 ACAERN C[C@@](O)(CC(N)=S)C(F)(F)F 307437111 346039666 /nfs/dbraw/zinc/03/96/66/346039666.db2.gz UMYKTOPQMCYXHC-SCSAIBSYSA-N 0 0 187.186 0.976 10 0 ACAERN C[C@@H]1CCC[C@@H]1[NH2+][C@@H]1CO[N-]C1=O 307438218 346039987 /nfs/dbraw/zinc/03/99/87/346039987.db2.gz RNFFBHYBQXFNPF-GJMOJQLCSA-N 0 0 184.239 0.195 10 0 ACAERN C[C@@H]1CCC[C@@H]1[NH2+][C@H]1CO[N-]C1=O 307438217 346039995 /nfs/dbraw/zinc/03/99/95/346039995.db2.gz RNFFBHYBQXFNPF-CSMHCCOUSA-N 0 0 184.239 0.195 10 0 ACAERN CC[C@@]1(C)COCC(=O)N1 307437891 346040023 /nfs/dbraw/zinc/04/00/23/346040023.db2.gz MEGCEAALMPUSME-ZETCQYMHSA-N 0 0 143.186 0.302 10 0 ACAERN COC(=O)Cc1cc(C)cnc1N 307438324 346040085 /nfs/dbraw/zinc/04/00/85/346040085.db2.gz SYHFFBMIULQXTR-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN Cn1ncc([C@H]2CCCC2=O)n1 307437952 346040118 /nfs/dbraw/zinc/04/01/18/346040118.db2.gz SMKUDHRQCOIZDJ-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCCOC1 307438146 346040129 /nfs/dbraw/zinc/04/01/29/346040129.db2.gz VQKJEARGAURLPK-IWSPIJDZSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1c[nH+]c(CC(=O)[O-])cc1N 307438384 346040156 /nfs/dbraw/zinc/04/01/56/346040156.db2.gz TWJKDEYWLDZXDQ-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCCOC1 307438144 346040180 /nfs/dbraw/zinc/04/01/80/346040180.db2.gz VQKJEARGAURLPK-HLTSFMKQSA-N 0 0 183.251 0.938 10 0 ACAERN Cn1ncc([C@@H]2CCCC2=O)n1 307437951 346040216 /nfs/dbraw/zinc/04/02/16/346040216.db2.gz SMKUDHRQCOIZDJ-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCCOC1 307438147 346040221 /nfs/dbraw/zinc/04/02/21/346040221.db2.gz VQKJEARGAURLPK-VGMNWLOBSA-N 0 0 183.251 0.938 10 0 ACAERN CC[C@]1(C)COCC(=O)N1 307437882 346040249 /nfs/dbraw/zinc/04/02/49/346040249.db2.gz MEGCEAALMPUSME-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@@H]1CCC[C@H]1[NH2+][C@@H]1CO[N-]C1=O 307438216 346040254 /nfs/dbraw/zinc/04/02/54/346040254.db2.gz RNFFBHYBQXFNPF-BWZBUEFSSA-N 0 0 184.239 0.195 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1CCCOC1 307438145 346040299 /nfs/dbraw/zinc/04/02/99/346040299.db2.gz VQKJEARGAURLPK-HRDYMLBCSA-N 0 0 183.251 0.938 10 0 ACAERN O=C1CCN(C(=S)NC2CC2)CC1 307438606 346040306 /nfs/dbraw/zinc/04/03/06/346040306.db2.gz VRJIYHFGKHUADK-UHFFFAOYSA-N 0 0 198.291 0.688 10 0 ACAERN COc1cc(OC)c(C(N)=O)cc1F 307439228 346040668 /nfs/dbraw/zinc/04/06/68/346040668.db2.gz VEZKMKSFSKEQTI-UHFFFAOYSA-N 0 0 199.181 0.942 10 0 ACAERN O=Cc1cccn1C1COC1 307439501 346040771 /nfs/dbraw/zinc/04/07/71/346040771.db2.gz VPQYMTDOXGXYLV-UHFFFAOYSA-N 0 0 151.165 0.872 10 0 ACAERN Cc1nnsc1-c1ncc(N)cn1 307440116 346041147 /nfs/dbraw/zinc/04/11/47/346041147.db2.gz WXKPROPMEQWTFO-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN C[C@@H]1COCC[C@@H]1C(=O)N(C)C#N 307440000 346041202 /nfs/dbraw/zinc/04/12/02/346041202.db2.gz XNXXPQHLLSOGEQ-SFYZADRCSA-N 0 0 182.223 0.598 10 0 ACAERN CNC(=O)Cn1ccc(Cl)n1 307440423 346041204 /nfs/dbraw/zinc/04/12/04/346041204.db2.gz YIOZLEISOFMISB-UHFFFAOYSA-N 0 0 173.603 0.283 10 0 ACAERN C[C@H]1COCC[C@H]1C(=O)N(C)C#N 307439997 346041308 /nfs/dbraw/zinc/04/13/08/346041308.db2.gz XNXXPQHLLSOGEQ-JGVFFNPUSA-N 0 0 182.223 0.598 10 0 ACAERN Cn1cc(C(=O)c2cncs2)nn1 307440347 346041320 /nfs/dbraw/zinc/04/13/20/346041320.db2.gz XLTYHTCBKLYAMB-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN CC[C@H]1N[C@@](C)(CC)C(=O)NC1=O 307440176 346041324 /nfs/dbraw/zinc/04/13/24/346041324.db2.gz XQUFKDKBZWOIPI-MUWHJKNJSA-N 0 0 184.239 0.180 10 0 ACAERN O=C1CCN(Cc2cnns2)CC1 307440041 346041351 /nfs/dbraw/zinc/04/13/51/346041351.db2.gz XQFXJODARPROGF-UHFFFAOYSA-N 0 0 197.263 0.703 10 0 ACAERN CC[C@@H]1N[C@@](C)(CC)C(=O)NC1=O 307440177 346041356 /nfs/dbraw/zinc/04/13/56/346041356.db2.gz XQUFKDKBZWOIPI-RCOVLWMOSA-N 0 0 184.239 0.180 10 0 ACAERN CC[C@H]1N[C@](C)(CC)C(=O)NC1=O 307440046 346041430 /nfs/dbraw/zinc/04/14/30/346041430.db2.gz XQUFKDKBZWOIPI-HZGVNTEJSA-N 0 0 184.239 0.180 10 0 ACAERN NC(=O)Nc1cc(O)ccc1N 307439833 346041468 /nfs/dbraw/zinc/04/14/68/346041468.db2.gz XFSDODXWGKSNJH-UHFFFAOYSA-N 0 0 167.168 0.465 10 0 ACAERN COC(=O)Cc1cncc(N)c1C 307439704 346041480 /nfs/dbraw/zinc/04/14/80/346041480.db2.gz VSGBOICTAHHBQT-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN C[C@H]1COCC[C@@H]1C(=O)N(C)C#N 307440002 346041496 /nfs/dbraw/zinc/04/14/96/346041496.db2.gz XNXXPQHLLSOGEQ-YUMQZZPRSA-N 0 0 182.223 0.598 10 0 ACAERN NC(=O)N1CCCC[C@H](F)C1 307441092 346041815 /nfs/dbraw/zinc/04/18/15/346041815.db2.gz ZQGQGKUWXBSXBI-LURJTMIESA-N 0 0 160.192 0.889 10 0 ACAERN NC(=O)N1CCCC[C@@H](F)C1 307441093 346041843 /nfs/dbraw/zinc/04/18/43/346041843.db2.gz ZQGQGKUWXBSXBI-ZCFIWIBFSA-N 0 0 160.192 0.889 10 0 ACAERN CNC(=O)CNc1nc(C)co1 307441250 346041910 /nfs/dbraw/zinc/04/19/10/346041910.db2.gz ZVEPWGSAFHUQNL-UHFFFAOYSA-N 0 0 169.184 0.141 10 0 ACAERN CNC(=O)[C@H](C)n1nc(C)nc1C 307441548 346042155 /nfs/dbraw/zinc/04/21/55/346042155.db2.gz AJFIUHMEYCEAJZ-YFKPBYRVSA-N 0 0 182.227 0.202 10 0 ACAERN CNC(=O)[C@@H](C)n1nc(C)nc1C 307441545 346042213 /nfs/dbraw/zinc/04/22/13/346042213.db2.gz AJFIUHMEYCEAJZ-RXMQYKEDSA-N 0 0 182.227 0.202 10 0 ACAERN CSC1([C@@H]2COC(=O)N2)CC1 307441955 346042229 /nfs/dbraw/zinc/04/22/29/346042229.db2.gz BUEXCUUJELNETP-YFKPBYRVSA-N 0 0 173.237 0.990 10 0 ACAERN O=C(Nc1nc[nH]n1)C1=CCCO1 307441640 346042309 /nfs/dbraw/zinc/04/23/09/346042309.db2.gz ASFCCOBYFFGABG-UHFFFAOYSA-N 0 0 180.167 0.047 10 0 ACAERN NC(=O)Nc1ncccc1F 307441701 346042405 /nfs/dbraw/zinc/04/24/05/346042405.db2.gz ATVOHUTVNDIFKC-UHFFFAOYSA-N 0 0 155.132 0.711 10 0 ACAERN CSC1([C@H]2COC(=O)N2)CC1 307441954 346042422 /nfs/dbraw/zinc/04/24/22/346042422.db2.gz BUEXCUUJELNETP-RXMQYKEDSA-N 0 0 173.237 0.990 10 0 ACAERN OC1(CNc2cn[nH]c2)CCC1 307441624 346042535 /nfs/dbraw/zinc/04/25/35/346042535.db2.gz ARZQUAWWZNHGLN-UHFFFAOYSA-N 0 0 167.212 0.737 10 0 ACAERN O=C1CNCN1CCC(F)F 307442589 346042758 /nfs/dbraw/zinc/04/27/58/346042758.db2.gz AWYJUVLUVAWFGY-UHFFFAOYSA-N 0 0 164.155 0.031 10 0 ACAERN Cn1cc(CCC2(O)CSC2)cn1 307442826 346042789 /nfs/dbraw/zinc/04/27/89/346042789.db2.gz AWMJCOJVFVDVQY-UHFFFAOYSA-N 0 0 198.291 0.831 10 0 ACAERN NN[C@H](C1=CCCO1)[C@H]1[C@@H]2COC[C@@H]21 307442901 346042917 /nfs/dbraw/zinc/04/29/17/346042917.db2.gz NYUVKFBHNNBSTR-GOZTYBTRSA-N 0 0 196.250 0.015 10 0 ACAERN Cc1cc(N2CC(O)C2)nc(Cl)n1 307442204 346042978 /nfs/dbraw/zinc/04/29/78/346042978.db2.gz SGGWZEGQGXMZMT-UHFFFAOYSA-N 0 0 199.641 0.619 10 0 ACAERN OC1(C2CC2)CN(Cc2cn[nH]c2)C1 307442541 346042984 /nfs/dbraw/zinc/04/29/84/346042984.db2.gz AUPQTERITYOSKO-UHFFFAOYSA-N 0 0 193.250 0.366 10 0 ACAERN Cn1ncc(C(=O)C(F)(F)F)n1 307442165 346043120 /nfs/dbraw/zinc/04/31/20/346043120.db2.gz ANFMRCFNLPCYLK-UHFFFAOYSA-N 0 0 179.101 0.560 10 0 ACAERN CONC(=O)c1cc(C)cc(=O)[nH]1 307442682 346043157 /nfs/dbraw/zinc/04/31/57/346043157.db2.gz NURYZGPXYQHOOF-UHFFFAOYSA-N 0 0 182.179 0.387 10 0 ACAERN O[C@]1(c2ccsn2)CCOC1 307443691 346043339 /nfs/dbraw/zinc/04/33/39/346043339.db2.gz UPJVJYLDTMSEDX-SSDOTTSWSA-N 0 0 171.221 0.751 10 0 ACAERN COC(=O)[C@@]1(N)CCOC1(C)C 307443261 346043356 /nfs/dbraw/zinc/04/33/56/346043356.db2.gz BNOCHWPXXKSLJZ-QMMMGPOBSA-N 0 0 173.212 0.056 10 0 ACAERN COC(=O)[C@]1(N)CCOC1(C)C 307443257 346043383 /nfs/dbraw/zinc/04/33/83/346043383.db2.gz BNOCHWPXXKSLJZ-MRVPVSSYSA-N 0 0 173.212 0.056 10 0 ACAERN NN[C@@H](C1=CCCO1)[C@H]1[C@@H]2COC[C@@H]21 307443121 346043392 /nfs/dbraw/zinc/04/33/92/346043392.db2.gz NYUVKFBHNNBSTR-WDQPUEAGSA-N 0 0 196.250 0.015 10 0 ACAERN CC(C)n1ncnc1C1(F)CNC1 307443746 346043422 /nfs/dbraw/zinc/04/34/22/346043422.db2.gz BXKKSQZIIQSZHV-UHFFFAOYSA-N 0 0 184.218 0.627 10 0 ACAERN COC(C)(C)Cn1c(=O)ncn1C 307444016 346043816 /nfs/dbraw/zinc/04/38/16/346043816.db2.gz BMORELMGWOIJIP-UHFFFAOYSA-N 0 0 185.227 0.007 10 0 ACAERN Cc1cc(CO)oc1C(N)=O 307444369 346043834 /nfs/dbraw/zinc/04/38/34/346043834.db2.gz BWJPJUYDVYWJIH-UHFFFAOYSA-N 0 0 155.153 0.179 10 0 ACAERN NC(=O)c1cc(N)ccc1NCCF 307444105 346043859 /nfs/dbraw/zinc/04/38/59/346043859.db2.gz BJHUSKWCPLWSDE-UHFFFAOYSA-N 0 0 197.213 0.749 10 0 ACAERN C[N@@H+]1CCc2[nH]c(=O)ncc2C1 307445198 346044490 /nfs/dbraw/zinc/04/44/90/346044490.db2.gz VFNCTOYSWGYRQC-UHFFFAOYSA-N 0 0 165.196 0.170 10 0 ACAERN CNC1=NC(C(C)C)(C(C)C)C(=O)N1 307444580 346044496 /nfs/dbraw/zinc/04/44/96/346044496.db2.gz DFFNQAYXZOMYAU-UHFFFAOYSA-N 0 0 197.282 0.742 10 0 ACAERN CC1CN(Cc2c[nH]cn2)C1 307444826 346044621 /nfs/dbraw/zinc/04/46/21/346044621.db2.gz BXWJGGDSJIAFEO-UHFFFAOYSA-N 0 0 151.213 0.861 10 0 ACAERN CNC(=O)Nc1cc(OC)ccn1 307445847 346044821 /nfs/dbraw/zinc/04/48/21/346044821.db2.gz CUCMQKFLGGKNCZ-UHFFFAOYSA-N 0 0 181.195 0.842 10 0 ACAERN CC(=O)N[C@@H]1C[C@H]1c1cnn(C)c1 307445632 346044826 /nfs/dbraw/zinc/04/48/26/346044826.db2.gz CLSYRHCPXVJYLY-DTWKUNHWSA-N 0 0 179.223 0.412 10 0 ACAERN C[S@](=O)Nc1cccc(F)n1 307445974 346044949 /nfs/dbraw/zinc/04/49/49/346044949.db2.gz PFIXFFSWJWPBAC-NSHDSACASA-N 0 0 174.200 0.926 10 0 ACAERN C[S@@](=O)Nc1cccc(F)n1 307445964 346045001 /nfs/dbraw/zinc/04/50/01/346045001.db2.gz PFIXFFSWJWPBAC-LLVKDONJSA-N 0 0 174.200 0.926 10 0 ACAERN CC(=O)N[C@H]1C[C@H]1c1cnn(C)c1 307445633 346045043 /nfs/dbraw/zinc/04/50/43/346045043.db2.gz CLSYRHCPXVJYLY-IUCAKERBSA-N 0 0 179.223 0.412 10 0 ACAERN CC(=O)N[C@H]1C[C@@H]1c1cnn(C)c1 307445631 346045100 /nfs/dbraw/zinc/04/51/00/346045100.db2.gz CLSYRHCPXVJYLY-BDAKNGLRSA-N 0 0 179.223 0.412 10 0 ACAERN CNc1ccnc(CN2CCC2)n1 307445967 346045104 /nfs/dbraw/zinc/04/51/04/346045104.db2.gz GFIHIEANONKAJK-UHFFFAOYSA-N 0 0 178.239 0.724 10 0 ACAERN CSc1nn(C)c2ncnc(N)c12 307445621 346045142 /nfs/dbraw/zinc/04/51/42/346045142.db2.gz CKMCDBXCFBHMIU-UHFFFAOYSA-N 0 0 195.251 0.667 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H]1c1cnn(C)c1 307445634 346045152 /nfs/dbraw/zinc/04/51/52/346045152.db2.gz CLSYRHCPXVJYLY-RKDXNWHRSA-N 0 0 179.223 0.412 10 0 ACAERN O[C@H]1CON(CCC(F)(F)F)C1 307446113 346045160 /nfs/dbraw/zinc/04/51/60/346045160.db2.gz GNXZWLSSBBALBQ-RXMQYKEDSA-N 0 0 185.145 0.547 10 0 ACAERN O[C@@H](c1cnsn1)c1ccc[nH]1 307446787 346045314 /nfs/dbraw/zinc/04/53/14/346045314.db2.gz HSSZYGSRDZTRRC-SSDOTTSWSA-N 0 0 181.220 0.948 10 0 ACAERN COC(C)(C)C(=O)c1nncn1C 307446657 346045353 /nfs/dbraw/zinc/04/53/53/346045353.db2.gz WSAPAKYQRKZNOW-UHFFFAOYSA-N 0 0 183.211 0.423 10 0 ACAERN O[C@H](c1cnsn1)c1ccc[nH]1 307446788 346045406 /nfs/dbraw/zinc/04/54/06/346045406.db2.gz HSSZYGSRDZTRRC-ZETCQYMHSA-N 0 0 181.220 0.948 10 0 ACAERN Cn1cc(-c2ncc(C=O)s2)nn1 307446820 346045435 /nfs/dbraw/zinc/04/54/35/346045435.db2.gz HZZVCZSQOSGXGX-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN CCNc1ncc2c(n1)CCOC2 307446776 346045509 /nfs/dbraw/zinc/04/55/09/346045509.db2.gz PRLUCVLIRXZFOS-UHFFFAOYSA-N 0 0 179.223 0.981 10 0 ACAERN N#CN1CCN(C2CCC2)CC1 307446925 346045587 /nfs/dbraw/zinc/04/55/87/346045587.db2.gz HVMFNDNUEWAMST-UHFFFAOYSA-N 0 0 165.240 0.638 10 0 ACAERN C[C@@H]1OCC[C@H]1NCc1cnn(C)n1 307447207 346045846 /nfs/dbraw/zinc/04/58/46/346045846.db2.gz JCIQRUGPJPCILQ-IONNQARKSA-N 0 0 196.254 0.082 10 0 ACAERN N[C@@H](c1cn[nH]c1)c1cscn1 307447243 346045896 /nfs/dbraw/zinc/04/58/96/346045896.db2.gz PVQAFDSKRZIHRS-ZETCQYMHSA-N 0 0 180.236 0.914 10 0 ACAERN C[C@H]1OCC[C@@H]1NCc1cnn(C)n1 307447205 346045954 /nfs/dbraw/zinc/04/59/54/346045954.db2.gz JCIQRUGPJPCILQ-APPZFPTMSA-N 0 0 196.254 0.082 10 0 ACAERN C[C@@H]1CCC[C@@]1(O)CN1CCNC1=O 307447222 346046032 /nfs/dbraw/zinc/04/60/32/346046032.db2.gz PVJBQWOSSMUCDB-PSASIEDQSA-N 0 0 198.266 0.563 10 0 ACAERN C[C@@H]1OCC[C@@H]1NCc1cnn(C)n1 307447206 346046043 /nfs/dbraw/zinc/04/60/43/346046043.db2.gz JCIQRUGPJPCILQ-CBAPKCEASA-N 0 0 196.254 0.082 10 0 ACAERN C[C@@H]1CCC[C@]1(O)CN1CCNC1=O 307447232 346046145 /nfs/dbraw/zinc/04/61/45/346046145.db2.gz PVJBQWOSSMUCDB-SCZZXKLOSA-N 0 0 198.266 0.563 10 0 ACAERN N[C@H](c1cn[nH]c1)c1cscn1 307447242 346046094 /nfs/dbraw/zinc/04/60/94/346046094.db2.gz PVQAFDSKRZIHRS-SSDOTTSWSA-N 0 0 180.236 0.914 10 0 ACAERN C[C@H]1CCC[C@]1(O)CN1CCNC1=O 307447234 346046114 /nfs/dbraw/zinc/04/61/14/346046114.db2.gz PVJBQWOSSMUCDB-WPRPVWTQSA-N 0 0 198.266 0.563 10 0 ACAERN CC(C)[S@@](=O)N1Cc2c[nH]nc2C1 307447196 346046131 /nfs/dbraw/zinc/04/61/31/346046131.db2.gz PVDPXTGZHZCACE-CYBMUJFWSA-N 0 0 199.279 0.797 10 0 ACAERN CNC1(c2nc(N)n(C)n2)CCCC1 307447297 346046204 /nfs/dbraw/zinc/04/62/04/346046204.db2.gz IPFIKIPNMKSELX-UHFFFAOYSA-N 0 0 195.270 0.386 10 0 ACAERN C[C@H]1CCC[C@@]1(O)CN1CCNC1=O 307447233 346046242 /nfs/dbraw/zinc/04/62/42/346046242.db2.gz PVJBQWOSSMUCDB-WCBMZHEXSA-N 0 0 198.266 0.563 10 0 ACAERN CC(=O)[C@@H]1C[C@@H]1c1cn(C)nn1 307448298 346046420 /nfs/dbraw/zinc/04/64/20/346046420.db2.gz QIMBBHLSRMCOFB-BQBZGAKWSA-N 0 0 165.196 0.508 10 0 ACAERN Nc1c(F)ccc2c1OCC2=O 307448117 346046426 /nfs/dbraw/zinc/04/64/26/346046426.db2.gz YIGWSQYFMQWBAD-UHFFFAOYSA-N 0 0 167.139 0.983 10 0 ACAERN CN(Cc1ncc[nH]1)[S@@](C)=O 307448788 346046435 /nfs/dbraw/zinc/04/64/35/346046435.db2.gz ZIRDWBCJGWGUOT-LLVKDONJSA-N 0 0 173.241 0.135 10 0 ACAERN CC(=O)[C@@H]1C[C@H]1c1cn(C)nn1 307448299 346046446 /nfs/dbraw/zinc/04/64/46/346046446.db2.gz QIMBBHLSRMCOFB-NKWVEPMBSA-N 0 0 165.196 0.508 10 0 ACAERN CC(C)(C)NC(=O)N1CCCN1 307448845 346046460 /nfs/dbraw/zinc/04/64/60/346046460.db2.gz LNASKPZOFACVFM-UHFFFAOYSA-N 0 0 171.244 0.705 10 0 ACAERN CC(=O)[C@H]1C[C@@H]1c1cn(C)nn1 307448301 346046516 /nfs/dbraw/zinc/04/65/16/346046516.db2.gz QIMBBHLSRMCOFB-RQJHMYQMSA-N 0 0 165.196 0.508 10 0 ACAERN CN(Cc1ncc[nH]1)[S@](C)=O 307448789 346046679 /nfs/dbraw/zinc/04/66/79/346046679.db2.gz ZIRDWBCJGWGUOT-NSHDSACASA-N 0 0 173.241 0.135 10 0 ACAERN CC1(Cc2nnc(N)o2)CC1 307449326 346046968 /nfs/dbraw/zinc/04/69/68/346046968.db2.gz MXRVQEOTTBEVHJ-UHFFFAOYSA-N 0 0 153.185 0.994 10 0 ACAERN CCNc1ncc(CO)cn1 307449181 346046973 /nfs/dbraw/zinc/04/69/73/346046973.db2.gz NDHIYMJXIOFQDV-UHFFFAOYSA-N 0 0 153.185 0.401 10 0 ACAERN CC[C@H]1C[C@H]1C(=O)NC(N)=O 307448987 346047000 /nfs/dbraw/zinc/04/70/00/346047000.db2.gz QPPUMSANLIOYQJ-CRCLSJGQSA-N 0 0 156.185 0.227 10 0 ACAERN O=C(NC1CC=CC1)[C@H]1CCO1 307448995 346047134 /nfs/dbraw/zinc/04/71/34/346047134.db2.gz QQJJIYJWAYIHAU-MRVPVSSYSA-N 0 0 167.208 0.610 10 0 ACAERN CC[C@H]1C[C@@H]1C(=O)NC(N)=O 307448989 346047165 /nfs/dbraw/zinc/04/71/65/346047165.db2.gz QPPUMSANLIOYQJ-WHFBIAKZSA-N 0 0 156.185 0.227 10 0 ACAERN O=C(NC1CC=CC1)[C@@H]1CCO1 307448996 346047206 /nfs/dbraw/zinc/04/72/06/346047206.db2.gz QQJJIYJWAYIHAU-QMMMGPOBSA-N 0 0 167.208 0.610 10 0 ACAERN CC[C@@H]1C[C@@H]1C(=O)NC(N)=O 307448988 346047232 /nfs/dbraw/zinc/04/72/32/346047232.db2.gz QPPUMSANLIOYQJ-UHNVWZDZSA-N 0 0 156.185 0.227 10 0 ACAERN O=C(c1ccsn1)[C@@H]1COCCN1 307450437 346047499 /nfs/dbraw/zinc/04/74/99/346047499.db2.gz OJJOESIAHWBXIE-ZETCQYMHSA-N 0 0 198.247 0.314 10 0 ACAERN Nc1ncn([C@H]2CCC[C@H]2CO)n1 307450158 346047531 /nfs/dbraw/zinc/04/75/31/346047531.db2.gz RGKXQNUUZLNZBX-BQBZGAKWSA-N 0 0 182.227 0.194 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1[C@@H]1CCOC1 307450488 346047534 /nfs/dbraw/zinc/04/75/34/346047534.db2.gz OPVLQHKLLHCVJV-RNJXMRFFSA-N 0 0 169.224 0.405 10 0 ACAERN O=C(c1ccsn1)[C@H]1COCCN1 307450436 346047548 /nfs/dbraw/zinc/04/75/48/346047548.db2.gz OJJOESIAHWBXIE-SSDOTTSWSA-N 0 0 198.247 0.314 10 0 ACAERN Nc1ncn([C@H]2CCC[C@@H]2CO)n1 307450168 346047549 /nfs/dbraw/zinc/04/75/49/346047549.db2.gz RGKXQNUUZLNZBX-RQJHMYQMSA-N 0 0 182.227 0.194 10 0 ACAERN Nc1nsc(NCc2ccno2)n1 307450528 346047562 /nfs/dbraw/zinc/04/75/62/346047562.db2.gz ORWBFGARRNOQKX-UHFFFAOYSA-N 0 0 197.223 0.720 10 0 ACAERN CNC(=S)N[C@@H]1CSC1(C)C 307449765 346047617 /nfs/dbraw/zinc/04/76/17/346047617.db2.gz RENRSVXOCJHICO-RXMQYKEDSA-N 0 0 190.337 0.974 10 0 ACAERN CC(C)C1CC2(C1)NCC(=O)NC2=O 307450229 346047652 /nfs/dbraw/zinc/04/76/52/346047652.db2.gz RHVRUPWMHKHCHE-UHFFFAOYSA-N 0 0 196.250 0.037 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1[C@H]1CCOC1 307450485 346047662 /nfs/dbraw/zinc/04/76/62/346047662.db2.gz OPVLQHKLLHCVJV-BIIVOSGPSA-N 0 0 169.224 0.405 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1[C@@H]1CCOC1 307450489 346047728 /nfs/dbraw/zinc/04/77/28/346047728.db2.gz OPVLQHKLLHCVJV-XLPZGREQSA-N 0 0 169.224 0.405 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1[C@H]1CCOC1 307450486 346047775 /nfs/dbraw/zinc/04/77/75/346047775.db2.gz OPVLQHKLLHCVJV-FXQIFTODSA-N 0 0 169.224 0.405 10 0 ACAERN Cc1ccc(-c2nnc(N)o2)nn1 307450515 346047779 /nfs/dbraw/zinc/04/77/79/346047779.db2.gz PKNPMMBWIJPQBW-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CNC(=S)N[C@H]1CSC1(C)C 307449768 346047794 /nfs/dbraw/zinc/04/77/94/346047794.db2.gz RENRSVXOCJHICO-YFKPBYRVSA-N 0 0 190.337 0.974 10 0 ACAERN COc1ccc(N)c(N2CCC2)n1 307450450 346047828 /nfs/dbraw/zinc/04/78/28/346047828.db2.gz OOOANYNOOUKPNB-UHFFFAOYSA-N 0 0 179.223 0.883 10 0 ACAERN Nc1ncn([C@@H]2CCC[C@H]2CO)n1 307450162 346047840 /nfs/dbraw/zinc/04/78/40/346047840.db2.gz RGKXQNUUZLNZBX-NKWVEPMBSA-N 0 0 182.227 0.194 10 0 ACAERN CC(=O)NCC1(O)CCSCC1 307450734 346048163 /nfs/dbraw/zinc/04/81/63/346048163.db2.gz RPMIEZFVEVDOJA-UHFFFAOYSA-N 0 0 189.280 0.381 10 0 ACAERN COc1ccc(NC(N)=O)nc1 307451137 346048165 /nfs/dbraw/zinc/04/81/65/346048165.db2.gz RWZUHFOVVJXQLF-UHFFFAOYSA-N 0 0 167.168 0.581 10 0 ACAERN FCCOn1nnc2ccccc21 307450640 346048222 /nfs/dbraw/zinc/04/82/22/346048222.db2.gz BVOYKGSFWXKODW-UHFFFAOYSA-N 0 0 181.170 0.829 10 0 ACAERN CC1(C)OCc2cc(=O)[nH]nc21 307451205 346048339 /nfs/dbraw/zinc/04/83/39/346048339.db2.gz RXVZYOHINFGXAA-UHFFFAOYSA-N 0 0 166.180 0.535 10 0 ACAERN COCc1cnc(=O)[nH]c1C 307451329 346048365 /nfs/dbraw/zinc/04/83/65/346048365.db2.gz SAHFBODLUDSALV-UHFFFAOYSA-N 0 0 154.169 0.637 10 0 ACAERN CN(C)CC(=O)c1ccns1 307452478 346048744 /nfs/dbraw/zinc/04/87/44/346048744.db2.gz TXBCMASSRZYKKI-UHFFFAOYSA-N 0 0 170.237 0.887 10 0 ACAERN O=c1ncccn1Cc1ncc[nH]1 307452741 346048779 /nfs/dbraw/zinc/04/87/79/346048779.db2.gz WTKXFLNXVZOUPW-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN Cn1ccnc1C1=NC(=O)CS1 307451998 346048790 /nfs/dbraw/zinc/04/87/90/346048790.db2.gz UAOCKGMQOFCLRQ-UHFFFAOYSA-N 0 0 181.220 0.440 10 0 ACAERN C[C@@H](N1CCC(=O)C1=O)C(F)(F)F 307452630 346048913 /nfs/dbraw/zinc/04/89/13/346048913.db2.gz TYEDTIABNMVYJB-SCSAIBSYSA-N 0 0 195.140 0.739 10 0 ACAERN C[C@H](N1CCC(=O)C1=O)C(F)(F)F 307452629 346048933 /nfs/dbraw/zinc/04/89/33/346048933.db2.gz TYEDTIABNMVYJB-BYPYZUCNSA-N 0 0 195.140 0.739 10 0 ACAERN Cc1cc([C@H](C)NN)sn1 307452961 346049116 /nfs/dbraw/zinc/04/91/16/346049116.db2.gz UKKWPHNFVJFTEY-YFKPBYRVSA-N 0 0 157.242 0.976 10 0 ACAERN O=C(c1ccc[nH]1)N1CC1 307453476 346049157 /nfs/dbraw/zinc/04/91/57/346049157.db2.gz VGAJJRALONWCND-UHFFFAOYSA-N 0 0 136.154 0.471 10 0 ACAERN C[C@@H](C(F)F)N1CCC(=O)C1 307453625 346049183 /nfs/dbraw/zinc/04/91/83/346049183.db2.gz VIWWQZOXZKLKIP-YFKPBYRVSA-N 0 0 163.167 0.915 10 0 ACAERN C[C@H](C(F)F)N1CCC(=O)C1 307453624 346049247 /nfs/dbraw/zinc/04/92/47/346049247.db2.gz VIWWQZOXZKLKIP-RXMQYKEDSA-N 0 0 163.167 0.915 10 0 ACAERN Cc1nccn(C[C@H]2CCOC2)c1=O 307453396 346049273 /nfs/dbraw/zinc/04/92/73/346049273.db2.gz SFOCZLGTALREJF-SECBINFHSA-N 0 0 194.234 0.588 10 0 ACAERN COC(=O)Cc1cnc(N)cc1C 307453035 346049289 /nfs/dbraw/zinc/04/92/89/346049289.db2.gz YSDQLRQOGPBONR-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN Cc1nccn(C[C@@H]2CCOC2)c1=O 307453397 346049296 /nfs/dbraw/zinc/04/92/96/346049296.db2.gz SFOCZLGTALREJF-VIFPVBQESA-N 0 0 194.234 0.588 10 0 ACAERN Cc1cc([C@@H](C)NN)sn1 307452960 346049323 /nfs/dbraw/zinc/04/93/23/346049323.db2.gz UKKWPHNFVJFTEY-RXMQYKEDSA-N 0 0 157.242 0.976 10 0 ACAERN Cn1nnc(C(=O)C2CCC2)n1 307452999 346049335 /nfs/dbraw/zinc/04/93/35/346049335.db2.gz UNSVGIWDOUWXPR-UHFFFAOYSA-N 0 0 166.184 0.193 10 0 ACAERN O=C1CCN(Cc2cnsn2)C1 307453278 346049392 /nfs/dbraw/zinc/04/93/92/346049392.db2.gz RXXQEITZLOQAKP-UHFFFAOYSA-N 0 0 183.236 0.313 10 0 ACAERN COc1cc(C2=NCCCN2)sn1 307453891 346049798 /nfs/dbraw/zinc/04/97/98/346049798.db2.gz VJJWFPNLWNDWPV-UHFFFAOYSA-N 0 0 197.263 0.892 10 0 ACAERN CCC[S@](=O)Nc1cc[nH]n1 307453946 346049837 /nfs/dbraw/zinc/04/98/37/346049837.db2.gz VTPIMDYKJJAMJS-NSHDSACASA-N 0 0 173.241 0.895 10 0 ACAERN Cn1cc(-c2ccc(=S)[nH]n2)nn1 307454084 346049977 /nfs/dbraw/zinc/04/99/77/346049977.db2.gz VYLZTTPGEWLQOD-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN Cc1ncc(-c2c[nH]c(=O)cn2)n1C 307453741 346050091 /nfs/dbraw/zinc/05/00/91/346050091.db2.gz UKTZDFDMSOHNSX-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN Cc1cncc(N)c1CO 307453892 346050094 /nfs/dbraw/zinc/05/00/94/346050094.db2.gz VKQZMIAOHFVFDS-UHFFFAOYSA-N 0 0 138.170 0.465 10 0 ACAERN CCC[S@@](=O)Nc1cc[nH]n1 307453945 346050110 /nfs/dbraw/zinc/05/01/10/346050110.db2.gz VTPIMDYKJJAMJS-LLVKDONJSA-N 0 0 173.241 0.895 10 0 ACAERN COc1ncc(NN)s1 307453734 346050119 /nfs/dbraw/zinc/05/01/19/346050119.db2.gz UIFNXSJHQXLSNB-UHFFFAOYSA-N 0 0 145.187 0.437 10 0 ACAERN Nc1nsc([C@@H]2[C@H]3COC[C@H]32)n1 307453788 346050121 /nfs/dbraw/zinc/05/01/21/346050121.db2.gz VPOZGFBRCOFZDI-SCDXWVJYSA-N 0 0 183.236 0.480 10 0 ACAERN c1nc(N[C@H]2CCOC2)c[nH]1 307454812 346050290 /nfs/dbraw/zinc/05/02/90/346050290.db2.gz WQXZKGBGCIBEIQ-LURJTMIESA-N 0 0 153.185 0.611 10 0 ACAERN C[C@@H]1C[C@@H](NN)[C@@H](C)O1 307454608 346050302 /nfs/dbraw/zinc/05/03/02/346050302.db2.gz XZZZCEXEBHKHNU-HSUXUTPPSA-N 0 0 130.191 0.016 10 0 ACAERN Cn1nnc([C@@H]2CCC(=O)C2)n1 307454490 346050343 /nfs/dbraw/zinc/05/03/43/346050343.db2.gz WIKYJNJKWYSFRH-RXMQYKEDSA-N 0 0 166.184 0.047 10 0 ACAERN Cc1cnc(NC(N)=O)c(N)c1 307454748 346050345 /nfs/dbraw/zinc/05/03/45/346050345.db2.gz YSTDLFWLABKTRH-UHFFFAOYSA-N 0 0 166.184 0.463 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1NN 307454611 346050384 /nfs/dbraw/zinc/05/03/84/346050384.db2.gz XZZZCEXEBHKHNU-SRQIZXRXSA-N 0 0 130.191 0.016 10 0 ACAERN c1nc(N[C@@H]2CCOC2)c[nH]1 307454813 346050395 /nfs/dbraw/zinc/05/03/95/346050395.db2.gz WQXZKGBGCIBEIQ-ZCFIWIBFSA-N 0 0 153.185 0.611 10 0 ACAERN O=C([O-])C[NH2+]CCCCF 307454333 346050458 /nfs/dbraw/zinc/05/04/58/346050458.db2.gz WHBJWJKRHIPZBF-UHFFFAOYSA-N 0 0 149.165 0.410 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1NN 307454609 346050462 /nfs/dbraw/zinc/05/04/62/346050462.db2.gz XZZZCEXEBHKHNU-NGJCXOISSA-N 0 0 130.191 0.016 10 0 ACAERN C[C@@H]1C[C@]2(CNC(=O)CO2)[C@@H]1C 307454869 346050556 /nfs/dbraw/zinc/05/05/56/346050556.db2.gz WVOSEAFBMZYTMY-BHNWBGBOSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCCN1 307454568 346050563 /nfs/dbraw/zinc/05/05/63/346050563.db2.gz XTWHOFSFHOJGGT-SFYZADRCSA-N 0 0 184.239 0.148 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)N1CCCN1 307454567 346050613 /nfs/dbraw/zinc/05/06/13/346050613.db2.gz XTWHOFSFHOJGGT-JGVFFNPUSA-N 0 0 184.239 0.148 10 0 ACAERN C[C@@H]1C[C@H](NN)[C@@H](C)O1 307454610 346050622 /nfs/dbraw/zinc/05/06/22/346050622.db2.gz XZZZCEXEBHKHNU-PBXRRBTRSA-N 0 0 130.191 0.016 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12CNC(=O)CO2 307454871 346050626 /nfs/dbraw/zinc/05/06/26/346050626.db2.gz WVOSEAFBMZYTMY-FJXKBIBVSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1[C@@H]1CCCOC1 307455006 346050637 /nfs/dbraw/zinc/05/06/37/346050637.db2.gz ZUQAXDYDDCDRDB-DJLDLDEBSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@@H]1CCO[C@H]1C(=O)N1CCCN1 307454566 346050666 /nfs/dbraw/zinc/05/06/66/346050666.db2.gz XTWHOFSFHOJGGT-HTQZYQBOSA-N 0 0 184.239 0.148 10 0 ACAERN Cn1nnc([C@H]2CCC(=O)C2)n1 307454491 346050681 /nfs/dbraw/zinc/05/06/81/346050681.db2.gz WIKYJNJKWYSFRH-YFKPBYRVSA-N 0 0 166.184 0.047 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12CNC(=O)CO2 307454870 346050693 /nfs/dbraw/zinc/05/06/93/346050693.db2.gz WVOSEAFBMZYTMY-BKPPORCPSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1C[C@@]2(CNC(=O)CO2)[C@@H]1C 307454872 346050713 /nfs/dbraw/zinc/05/07/13/346050713.db2.gz WVOSEAFBMZYTMY-ZXFLCMHBSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1[C@H]1CCCOC1 307455005 346050716 /nfs/dbraw/zinc/05/07/16/346050716.db2.gz ZUQAXDYDDCDRDB-CIUDSAMLSA-N 0 0 183.251 0.795 10 0 ACAERN Cn1cnnc1[C@H](O)CC(F)(F)F 307455316 346050884 /nfs/dbraw/zinc/05/08/84/346050884.db2.gz XFSCIUZYJJGMMN-SCSAIBSYSA-N 0 0 195.144 0.801 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1[C@@H]1CCCOC1 307455008 346050900 /nfs/dbraw/zinc/05/09/00/346050900.db2.gz ZUQAXDYDDCDRDB-YIZRAAEISA-N 0 0 183.251 0.795 10 0 ACAERN Cc1[nH]c(C[NH3+])cc1C(=O)[O-] 307455470 346050924 /nfs/dbraw/zinc/05/09/24/346050924.db2.gz DBOMXNIVOQLVJT-UHFFFAOYSA-N 0 0 154.169 0.480 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1[C@H]1CCCOC1 307455007 346050942 /nfs/dbraw/zinc/05/09/42/346050942.db2.gz ZUQAXDYDDCDRDB-XHNCKOQMSA-N 0 0 183.251 0.795 10 0 ACAERN Cc1ncsc1[C@@H]1NC(=O)[C@@H](C)N1 307455593 346050959 /nfs/dbraw/zinc/05/09/59/346050959.db2.gz CRNICWFXBOGADB-VDTYLAMSSA-N 0 0 197.263 0.558 10 0 ACAERN O=Cc1cc(-c2ccncn2)[nH]n1 307455247 346050973 /nfs/dbraw/zinc/05/09/73/346050973.db2.gz CNJXQTJUZHMUHV-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN CC1(C)COC[C@@]12OC(=O)N=C2N 307455146 346051003 /nfs/dbraw/zinc/05/10/03/346051003.db2.gz CEJCTTNTUOHGOU-QMMMGPOBSA-N 0 0 184.195 0.289 10 0 ACAERN Cc1ncsc1[C@H]1NC(=O)[C@@H](C)N1 307455591 346051020 /nfs/dbraw/zinc/05/10/20/346051020.db2.gz CRNICWFXBOGADB-IYSWYEEDSA-N 0 0 197.263 0.558 10 0 ACAERN CC1(C)COC[C@]12OC(=O)N=C2N 307455144 346051025 /nfs/dbraw/zinc/05/10/25/346051025.db2.gz CEJCTTNTUOHGOU-MRVPVSSYSA-N 0 0 184.195 0.289 10 0 ACAERN Nc1cc(F)cnc1N1CCCO1 307455424 346051028 /nfs/dbraw/zinc/05/10/28/346051028.db2.gz CLSBVBKBNSARMD-UHFFFAOYSA-N 0 0 183.186 0.945 10 0 ACAERN Cc1ncsc1[C@@H]1NC(=O)[C@H](C)N1 307455590 346051056 /nfs/dbraw/zinc/05/10/56/346051056.db2.gz CRNICWFXBOGADB-FSPLSTOPSA-N 0 0 197.263 0.558 10 0 ACAERN Cn1cnnc1[C@@H](O)CC(F)(F)F 307455315 346051062 /nfs/dbraw/zinc/05/10/62/346051062.db2.gz XFSCIUZYJJGMMN-BYPYZUCNSA-N 0 0 195.144 0.801 10 0 ACAERN Cc1ncsc1[C@H]1NC(=O)[C@H](C)N1 307455588 346051080 /nfs/dbraw/zinc/05/10/80/346051080.db2.gz CRNICWFXBOGADB-CAHLUQPWSA-N 0 0 197.263 0.558 10 0 ACAERN CC1(C)CC(N2CC(=O)NC2=O)C1 307455704 346051122 /nfs/dbraw/zinc/05/11/22/346051122.db2.gz DJTBCWUDFHGGNU-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN Cn1cnc([C@H]2NC(=O)C2(C)C)c1 307456694 346051393 /nfs/dbraw/zinc/05/13/93/346051393.db2.gz GBWKZLGMJSNSPM-SSDOTTSWSA-N 0 0 179.223 0.617 10 0 ACAERN Cn1cnc([C@@H]2NC(=O)C2(C)C)c1 307456695 346051642 /nfs/dbraw/zinc/05/16/42/346051642.db2.gz GBWKZLGMJSNSPM-ZETCQYMHSA-N 0 0 179.223 0.617 10 0 ACAERN N[C@@H](C[N@@H+]1CC2CCC1CC2)C(=O)[O-] 307457269 346052062 /nfs/dbraw/zinc/05/20/62/346052062.db2.gz FLOQBMWIEFCMRY-HACHORDNSA-N 0 0 198.266 0.273 10 0 ACAERN C[C@@H]1CCC[C@]12CNC(=O)CO2 307457174 346052104 /nfs/dbraw/zinc/05/21/04/346052104.db2.gz YUPCGUYIHZIXDG-APPZFPTMSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@H]1CCC[C@@]12CNC(=O)CO2 307457176 346052203 /nfs/dbraw/zinc/05/22/03/346052203.db2.gz YUPCGUYIHZIXDG-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1CCC[C@@]12CNC(=O)CO2 307457177 346052256 /nfs/dbraw/zinc/05/22/56/346052256.db2.gz YUPCGUYIHZIXDG-VXNVDRBHSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@H]1CCC[C@]12CNC(=O)CO2 307457175 346052302 /nfs/dbraw/zinc/05/23/02/346052302.db2.gz YUPCGUYIHZIXDG-CBAPKCEASA-N 0 0 169.224 0.692 10 0 ACAERN O=C(CN1CCC1)Nc1ncc[nH]1 307457209 346052326 /nfs/dbraw/zinc/05/23/26/346052326.db2.gz YWSCXUKOLXXWAV-UHFFFAOYSA-N 0 0 180.211 0.054 10 0 ACAERN FC1(CNc2nnco2)CC1 307457506 346052331 /nfs/dbraw/zinc/05/23/31/346052331.db2.gz FZZWKIVPQXLQJE-UHFFFAOYSA-N 0 0 157.148 0.984 10 0 ACAERN Cc1cc(N2CCC(=O)C2)ncn1 307457314 346052345 /nfs/dbraw/zinc/05/23/45/346052345.db2.gz FRLJPNSZFCFRNZ-UHFFFAOYSA-N 0 0 177.207 0.564 10 0 ACAERN N[C@H](C[N@@H+]1CC2CCC1CC2)C(=O)[O-] 307457268 346052351 /nfs/dbraw/zinc/05/23/51/346052351.db2.gz FLOQBMWIEFCMRY-AMDVSUOASA-N 0 0 198.266 0.273 10 0 ACAERN CNc1ncc(C(=O)N(C)C)s1 307458048 346052822 /nfs/dbraw/zinc/05/28/22/346052822.db2.gz DFPHSWWWGCAZAE-UHFFFAOYSA-N 0 0 185.252 0.887 10 0 ACAERN CONC(=O)c1cc(C)cc(O)c1 307458091 346052878 /nfs/dbraw/zinc/05/28/78/346052878.db2.gz ABMNTYHBHFTFEL-UHFFFAOYSA-N 0 0 181.191 0.992 10 0 ACAERN CC(F)(F)c1nnc2n1CCNC2 307457980 346052942 /nfs/dbraw/zinc/05/29/42/346052942.db2.gz ZYROOOXNDINBIU-UHFFFAOYSA-N 0 0 188.181 0.493 10 0 ACAERN CCOCCN=S(C)(C)=O 307458625 346053170 /nfs/dbraw/zinc/05/31/70/346053170.db2.gz DGCBRDRRMPDYFU-UHFFFAOYSA-N 0 0 165.258 0.751 10 0 ACAERN O=C(N[C@H]1C=CCCC1)C1COC1 307459325 346053183 /nfs/dbraw/zinc/05/31/83/346053183.db2.gz HEJCAFMJTFESKU-VIFPVBQESA-N 0 0 181.235 0.858 10 0 ACAERN C[N@H+](Cc1ccnc(=NN)[nH]1)C1CC1 307458730 346053227 /nfs/dbraw/zinc/05/32/27/346053227.db2.gz DTUPNMJLBUZIML-UHFFFAOYSA-N 0 0 193.254 0.356 10 0 ACAERN O=C(N[C@@H]1C=CCCC1)C1COC1 307459308 346053253 /nfs/dbraw/zinc/05/32/53/346053253.db2.gz HEJCAFMJTFESKU-SECBINFHSA-N 0 0 181.235 0.858 10 0 ACAERN C[N@@H+]1CCC[C@H](n2cnc(N)n2)C1 307459398 346053420 /nfs/dbraw/zinc/05/34/20/346053420.db2.gz ALASWBYKQAHMEY-ZETCQYMHSA-N 0 0 181.243 0.127 10 0 ACAERN Nc1nccnc1N1C[C@H]2C[C@H]2C1 307458540 346053427 /nfs/dbraw/zinc/05/34/27/346053427.db2.gz DEIMCNMOYMBFCA-KNVOCYPGSA-N 0 0 176.223 0.515 10 0 ACAERN C[S@@](=O)CC[C@H]1CSCC1=O 307460093 346053727 /nfs/dbraw/zinc/05/37/27/346053727.db2.gz DYXFSOJMMQGYQD-UPONEAKYSA-N 0 0 192.305 0.687 10 0 ACAERN C[S@](=O)CC[C@H]1CSCC1=O 307460091 346053871 /nfs/dbraw/zinc/05/38/71/346053871.db2.gz DYXFSOJMMQGYQD-KGFZYKRKSA-N 0 0 192.305 0.687 10 0 ACAERN C[S@@](=O)CC[C@@H]1CSCC1=O 307460092 346053909 /nfs/dbraw/zinc/05/39/09/346053909.db2.gz DYXFSOJMMQGYQD-KSBSHMNSSA-N 0 0 192.305 0.687 10 0 ACAERN C[S@](=O)CC[C@@H]1CSCC1=O 307460089 346053910 /nfs/dbraw/zinc/05/39/10/346053910.db2.gz DYXFSOJMMQGYQD-KBUNVGBDSA-N 0 0 192.305 0.687 10 0 ACAERN Cn1cnc(-c2ncc[nH]c2=O)c1 307460678 346054307 /nfs/dbraw/zinc/05/43/07/346054307.db2.gz CUMGYHITNCDNJZ-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN O=C(c1ccc[nH]c1=O)N1CC1 307460622 346054381 /nfs/dbraw/zinc/05/43/81/346054381.db2.gz FSAMQHZDDAKUNI-UHFFFAOYSA-N 0 0 164.164 0.243 10 0 ACAERN O=C1NCCn2cc(Cl)cc21 307461276 346054491 /nfs/dbraw/zinc/05/44/91/346054491.db2.gz FRTNSLKMVMIXMD-UHFFFAOYSA-N 0 0 170.599 0.885 10 0 ACAERN Cc1c(N)noc1[C@@H]1[C@H]2COC[C@H]21 307460667 346054512 /nfs/dbraw/zinc/05/45/12/346054512.db2.gz CTWPZKHRGOBXPQ-ZMONIFLSSA-N 0 0 180.207 0.925 10 0 ACAERN C[C@@H]1C[C@H]1c1ccc(=O)[nH]n1 307462572 346054860 /nfs/dbraw/zinc/05/48/60/346054860.db2.gz KDKZGUCNIFBARQ-PHDIDXHHSA-N 0 0 150.181 0.893 10 0 ACAERN Cc1ncc(C(=O)[C@@H](O)C2CC2)n1C 307461785 346054888 /nfs/dbraw/zinc/05/48/88/346054888.db2.gz DRIMKQXIRIBVBA-VIFPVBQESA-N 0 0 194.234 0.682 10 0 ACAERN C[C@H]1C[C@@H]1c1ccc(=O)[nH]n1 307462575 346054891 /nfs/dbraw/zinc/05/48/91/346054891.db2.gz KDKZGUCNIFBARQ-WDSKDSINSA-N 0 0 150.181 0.893 10 0 ACAERN C[C@H]1C[C@H]1c1ccc(=O)[nH]n1 307462569 346054985 /nfs/dbraw/zinc/05/49/85/346054985.db2.gz KDKZGUCNIFBARQ-NTSWFWBYSA-N 0 0 150.181 0.893 10 0 ACAERN C[NH2+]C1(C(=O)[O-])CC(C)(C)C1 307461741 346054994 /nfs/dbraw/zinc/05/49/94/346054994.db2.gz DPRBKWLKZKPKTH-UHFFFAOYSA-N 0 0 157.213 0.849 10 0 ACAERN CN1C[C@H](Nc2cccnn2)CC1=O 307462030 346055015 /nfs/dbraw/zinc/05/50/15/346055015.db2.gz GCFIUWWBENWPDW-SSDOTTSWSA-N 0 0 192.222 0.119 10 0 ACAERN Cc1ncc(C(=O)[C@H](O)C2CC2)n1C 307461781 346055016 /nfs/dbraw/zinc/05/50/16/346055016.db2.gz DRIMKQXIRIBVBA-SECBINFHSA-N 0 0 194.234 0.682 10 0 ACAERN C[C@@H]1C[C@@H]1c1ccc(=O)[nH]n1 307462573 346055101 /nfs/dbraw/zinc/05/51/01/346055101.db2.gz KDKZGUCNIFBARQ-RITPCOANSA-N 0 0 150.181 0.893 10 0 ACAERN CCc1cnc(CNN)s1 307461613 346055084 /nfs/dbraw/zinc/05/50/84/346055084.db2.gz JOEMICNLBDKQMA-UHFFFAOYSA-N 0 0 157.242 0.669 10 0 ACAERN CCC1(CC)COCC(=O)N1 307462652 346055096 /nfs/dbraw/zinc/05/50/96/346055096.db2.gz GETFWTNFGUEUJK-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN CN1C[C@@H](Nc2cccnn2)CC1=O 307462037 346055099 /nfs/dbraw/zinc/05/50/99/346055099.db2.gz GCFIUWWBENWPDW-ZETCQYMHSA-N 0 0 192.222 0.119 10 0 ACAERN CNc1nnc(CN2CCC2)s1 307462401 346055106 /nfs/dbraw/zinc/05/51/06/346055106.db2.gz GNVAMRHYOXMENC-UHFFFAOYSA-N 0 0 184.268 0.786 10 0 ACAERN NC(=S)c1nccnc1N1CCC1 307463473 346055518 /nfs/dbraw/zinc/05/55/18/346055518.db2.gz KURQHKXLRCLOGS-UHFFFAOYSA-N 0 0 194.263 0.321 10 0 ACAERN Nc1ncc(C[NH2+]C2CC=CC2)cn1 307463171 346055533 /nfs/dbraw/zinc/05/55/33/346055533.db2.gz GSQRGQHFLYGIEQ-UHFFFAOYSA-N 0 0 190.250 0.867 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1[C@H]2CCCC[C@H]21 307464079 346055962 /nfs/dbraw/zinc/05/59/62/346055962.db2.gz HAKXGDVZPJXZDN-HXFLIBJXSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@]1(Cn2cnc(N)n2)CCOC1 307464876 346056717 /nfs/dbraw/zinc/05/67/17/346056717.db2.gz IDQPELSFWXMFPR-QMMMGPOBSA-N 0 0 182.227 0.287 10 0 ACAERN C[C@]1(Cn2cnc(N)n2)CCOC1 307464875 346056736 /nfs/dbraw/zinc/05/67/36/346056736.db2.gz IDQPELSFWXMFPR-MRVPVSSYSA-N 0 0 182.227 0.287 10 0 ACAERN Cc1nnnn1-c1cncc(Cl)n1 307464627 346056745 /nfs/dbraw/zinc/05/67/45/346056745.db2.gz HEFQVEIAHVBNTB-UHFFFAOYSA-N 0 0 196.601 0.414 10 0 ACAERN O=C1CC2(CSC2)CC(=O)N1 307465908 346057044 /nfs/dbraw/zinc/05/70/44/346057044.db2.gz JBIOLIUHLOYIGH-UHFFFAOYSA-N 0 0 171.221 0.156 10 0 ACAERN CCNC(=N)c1coc(C)n1 307465915 346057261 /nfs/dbraw/zinc/05/72/61/346057261.db2.gz JBYVAQDJZZWPME-UHFFFAOYSA-N 0 0 153.185 0.918 10 0 ACAERN CC1([C@H]2NCCNC2=O)CCCC1 307466626 346057628 /nfs/dbraw/zinc/05/76/28/346057628.db2.gz OHBCAELCGMMLNG-QMMMGPOBSA-N 0 0 182.267 0.655 10 0 ACAERN CC[NH2+][C@@H]1C=C[C@@H](C(=O)[O-])C1 307466721 346057687 /nfs/dbraw/zinc/05/76/87/346057687.db2.gz KILMSFRXHLUSFK-RNFRBKRXSA-N 0 0 155.197 0.625 10 0 ACAERN CC[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1 307466722 346057721 /nfs/dbraw/zinc/05/77/21/346057721.db2.gz KILMSFRXHLUSFK-RQJHMYQMSA-N 0 0 155.197 0.625 10 0 ACAERN CC[NH2+][C@@H]1C=C[C@H](C(=O)[O-])C1 307466720 346057746 /nfs/dbraw/zinc/05/77/46/346057746.db2.gz KILMSFRXHLUSFK-NKWVEPMBSA-N 0 0 155.197 0.625 10 0 ACAERN CN(C)C(C)(C)c1ncc(N)cn1 307466598 346057763 /nfs/dbraw/zinc/05/77/63/346057763.db2.gz OEXTVGONFOEJNR-UHFFFAOYSA-N 0 0 180.255 0.856 10 0 ACAERN CC1([C@@H]2NCCNC2=O)CCCC1 307466624 346057773 /nfs/dbraw/zinc/05/77/73/346057773.db2.gz OHBCAELCGMMLNG-MRVPVSSYSA-N 0 0 182.267 0.655 10 0 ACAERN CC[NH2+][C@H]1C=C[C@H](C(=O)[O-])C1 307466719 346057814 /nfs/dbraw/zinc/05/78/14/346057814.db2.gz KILMSFRXHLUSFK-BQBZGAKWSA-N 0 0 155.197 0.625 10 0 ACAERN Cn1ccc(C(=O)c2ccc[nH]2)n1 307468042 346058159 /nfs/dbraw/zinc/05/81/59/346058159.db2.gz MBUAMGOCJMRNGX-UHFFFAOYSA-N 0 0 175.191 0.979 10 0 ACAERN CC[C@@](O)(c1cnn(C)n1)C1CC1 307467964 346058299 /nfs/dbraw/zinc/05/82/99/346058299.db2.gz LQFWDBQMNWYVAX-VIFPVBQESA-N 0 0 181.239 0.823 10 0 ACAERN Cn1ncnc1Cn1cc[nH]c1=S 307467695 346058330 /nfs/dbraw/zinc/05/83/30/346058330.db2.gz PYBJOLKTOVBYCJ-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN CC[C@](O)(c1cnn(C)n1)C1CC1 307467963 346058401 /nfs/dbraw/zinc/05/84/01/346058401.db2.gz LQFWDBQMNWYVAX-SECBINFHSA-N 0 0 181.239 0.823 10 0 ACAERN C[C@H]1CN[C@H](c2cnnn2C)SC1 307468080 346058861 /nfs/dbraw/zinc/05/88/61/346058861.db2.gz QMTNZVAYFJMNFQ-XPUUQOCRSA-N 0 0 198.295 0.786 10 0 ACAERN Cn1cnc([C@H](O)c2ncc[nH]2)c1 307468140 346058970 /nfs/dbraw/zinc/05/89/70/346058970.db2.gz QVHRZIQTOCBXTC-ZETCQYMHSA-N 0 0 178.195 0.225 10 0 ACAERN Cn1cnc([C@@H](O)c2ncc[nH]2)c1 307468139 346058978 /nfs/dbraw/zinc/05/89/78/346058978.db2.gz QVHRZIQTOCBXTC-SSDOTTSWSA-N 0 0 178.195 0.225 10 0 ACAERN C[C@H]1CN[C@@H](c2cnnn2C)SC1 307468078 346058980 /nfs/dbraw/zinc/05/89/80/346058980.db2.gz QMTNZVAYFJMNFQ-POYBYMJQSA-N 0 0 198.295 0.786 10 0 ACAERN Cc1nccc(-c2nc(N)ns2)n1 307468969 346059001 /nfs/dbraw/zinc/05/90/01/346059001.db2.gz SFYFFGKLTKSMDX-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O=c1ccnc(-c2cncnc2)[nH]1 307470127 346059288 /nfs/dbraw/zinc/05/92/88/346059288.db2.gz UYZHVXAYNUUFKF-UHFFFAOYSA-N 0 0 174.163 0.639 10 0 ACAERN CC(C)(C)NC(=O)NCc1cn[nH]n1 307470031 346059334 /nfs/dbraw/zinc/05/93/34/346059334.db2.gz PHXLXDCBUGXIHL-UHFFFAOYSA-N 0 0 197.242 0.402 10 0 ACAERN O=C(NC1CC1)C1=COCCC1 307469169 346059427 /nfs/dbraw/zinc/05/94/27/346059427.db2.gz MXAKYQXAZSRXOO-UHFFFAOYSA-N 0 0 167.208 0.959 10 0 ACAERN O=C1C[S@](=O)c2cnccc2N1 307469616 346059485 /nfs/dbraw/zinc/05/94/85/346059485.db2.gz OQHJOQDWEOHKNQ-LBPRGKRZSA-N 0 0 182.204 0.141 10 0 ACAERN O=C1C[S@@](=O)c2cnccc2N1 307469615 346059524 /nfs/dbraw/zinc/05/95/24/346059524.db2.gz OQHJOQDWEOHKNQ-GFCCVEGCSA-N 0 0 182.204 0.141 10 0 ACAERN CC[C@H](C)C1(C(=O)[O-])C[NH2+]C1 307471166 346059729 /nfs/dbraw/zinc/05/97/29/346059729.db2.gz RDDIDHPLFWWZOX-LURJTMIESA-N 0 0 157.213 0.707 10 0 ACAERN NN[C@H](C1=COCC1)C(F)F 307470691 346059783 /nfs/dbraw/zinc/05/97/83/346059783.db2.gz QGHDFKJPJBLYII-RXMQYKEDSA-N 0 0 164.155 0.388 10 0 ACAERN C[C@H]1CC[C@H]1N1CCNCC1=O 307470696 346059882 /nfs/dbraw/zinc/05/98/82/346059882.db2.gz QGYWMOAMUGFMJY-JGVFFNPUSA-N 0 0 168.240 0.217 10 0 ACAERN CCCNc1ncc(C(=O)NC)cn1 307470693 346059926 /nfs/dbraw/zinc/05/99/26/346059926.db2.gz QGUGDCCVPNEKHZ-UHFFFAOYSA-N 0 0 194.238 0.658 10 0 ACAERN C[C@@H]1CC[C@@H]1N1CCNCC1=O 307470697 346059972 /nfs/dbraw/zinc/05/99/72/346059972.db2.gz QGYWMOAMUGFMJY-SFYZADRCSA-N 0 0 168.240 0.217 10 0 ACAERN CN(C#N)C(=O)c1ccnc(F)c1 307471045 346060072 /nfs/dbraw/zinc/06/00/72/346060072.db2.gz PCFNRTRBUIHMME-UHFFFAOYSA-N 0 0 179.154 0.774 10 0 ACAERN C[C@H]1CC[C@@H]1N1CCNCC1=O 307470698 346060085 /nfs/dbraw/zinc/06/00/85/346060085.db2.gz QGYWMOAMUGFMJY-YUMQZZPRSA-N 0 0 168.240 0.217 10 0 ACAERN C[C@@H]1CC[C@H]1N1CCNCC1=O 307470695 346060093 /nfs/dbraw/zinc/06/00/93/346060093.db2.gz QGYWMOAMUGFMJY-HTQZYQBOSA-N 0 0 168.240 0.217 10 0 ACAERN NN[C@@H](C1=COCC1)C(F)F 307470692 346060124 /nfs/dbraw/zinc/06/01/24/346060124.db2.gz QGHDFKJPJBLYII-YFKPBYRVSA-N 0 0 164.155 0.388 10 0 ACAERN CC[C@@H](C)C1(C(=O)[O-])C[NH2+]C1 307471167 346060128 /nfs/dbraw/zinc/06/01/28/346060128.db2.gz RDDIDHPLFWWZOX-ZCFIWIBFSA-N 0 0 157.213 0.707 10 0 ACAERN O=C(NC1CCC1)c1cnoc1 307471638 346060260 /nfs/dbraw/zinc/06/02/60/346060260.db2.gz PUWXQUFQLYWFBV-UHFFFAOYSA-N 0 0 166.180 0.957 10 0 ACAERN CNC(=S)N[C@H](C)c1nnc(C)[nH]1 307471227 346060264 /nfs/dbraw/zinc/06/02/64/346060264.db2.gz WWKXTIZMQYOQED-SCSAIBSYSA-N 0 0 199.283 0.268 10 0 ACAERN CNC(=S)N[C@@H](C)c1nnc(C)[nH]1 307471226 346060384 /nfs/dbraw/zinc/06/03/84/346060384.db2.gz WWKXTIZMQYOQED-BYPYZUCNSA-N 0 0 199.283 0.268 10 0 ACAERN CC(C)C[C@@H]1C[C@@H]1N1CNCC1=O 307472018 346060445 /nfs/dbraw/zinc/06/04/45/346060445.db2.gz YQJKVTKPZCJWBZ-BDAKNGLRSA-N 0 0 182.267 0.810 10 0 ACAERN CC(F)(F)C(=O)N[C@H]1CC[C@@H](O)C1 307471671 346060495 /nfs/dbraw/zinc/06/04/95/346060495.db2.gz PYNOSBMBWKBAIL-NTSWFWBYSA-N 0 0 193.193 0.671 10 0 ACAERN Cc1nocc1CN1CN=NC1=S 307471839 346060497 /nfs/dbraw/zinc/06/04/97/346060497.db2.gz SFGBRUGWTBWOBZ-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN CC(C)C[C@H]1C[C@@H]1N1CNCC1=O 307472020 346060536 /nfs/dbraw/zinc/06/05/36/346060536.db2.gz YQJKVTKPZCJWBZ-IUCAKERBSA-N 0 0 182.267 0.810 10 0 ACAERN COC(=O)NCc1csnn1 307471898 346060573 /nfs/dbraw/zinc/06/05/73/346060573.db2.gz QAOUAUZCRCPURS-UHFFFAOYSA-N 0 0 173.197 0.394 10 0 ACAERN CC(C)C[C@H]1C[C@H]1N1CNCC1=O 307472019 346060585 /nfs/dbraw/zinc/06/05/85/346060585.db2.gz YQJKVTKPZCJWBZ-DTWKUNHWSA-N 0 0 182.267 0.810 10 0 ACAERN NS(=O)(=O)N1CC2CCC1CC2 307471317 346060613 /nfs/dbraw/zinc/06/06/13/346060613.db2.gz PJRDOVZFRIFWIN-UHFFFAOYSA-N 0 0 190.268 0.064 10 0 ACAERN C[C@H]1CC[C@@H]1N1CCC(=O)CC1=O 307472590 346060818 /nfs/dbraw/zinc/06/08/18/346060818.db2.gz ZUIIFNDNJRRSET-CBAPKCEASA-N 0 0 181.235 0.976 10 0 ACAERN CNC(=O)NC(=O)Cc1cccs1 307472122 346060834 /nfs/dbraw/zinc/06/08/34/346060834.db2.gz AGTBAXUJOUGNEJ-UHFFFAOYSA-N 0 0 198.247 0.746 10 0 ACAERN C[C@@H]1CC[C@H]1N1CCC(=O)CC1=O 307472593 346060852 /nfs/dbraw/zinc/06/08/52/346060852.db2.gz ZUIIFNDNJRRSET-VXNVDRBHSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H]1CC[C@H]1N1CCC(=O)CC1=O 307472591 346060873 /nfs/dbraw/zinc/06/08/73/346060873.db2.gz ZUIIFNDNJRRSET-IONNQARKSA-N 0 0 181.235 0.976 10 0 ACAERN Cn1ncc(C[C@@]2(O)CCC2(C)C)n1 307472733 346060911 /nfs/dbraw/zinc/06/09/11/346060911.db2.gz GGQNRTOREJRTIB-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN CC(C)C[C@@H]1C[C@H]1N1CNCC1=O 307472021 346060920 /nfs/dbraw/zinc/06/09/20/346060920.db2.gz YQJKVTKPZCJWBZ-RKDXNWHRSA-N 0 0 182.267 0.810 10 0 ACAERN O[C@@H]1CCC[C@H]1Nc1ncns1 307472316 346060934 /nfs/dbraw/zinc/06/09/34/346060934.db2.gz QHZRBZXTWDAUON-PHDIDXHHSA-N 0 0 185.252 0.863 10 0 ACAERN O[C@H]1CCC[C@H]1Nc1ncns1 307472317 346060940 /nfs/dbraw/zinc/06/09/40/346060940.db2.gz QHZRBZXTWDAUON-RITPCOANSA-N 0 0 185.252 0.863 10 0 ACAERN O=[S@@]1CC[C@H](Nc2ncccn2)C1 307472136 346060953 /nfs/dbraw/zinc/06/09/53/346060953.db2.gz AHOKCFWWJGTHNK-WPPNPWJKSA-N 0 0 197.263 0.410 10 0 ACAERN C[C@@H]1CC[C@@H]1N1CCC(=O)CC1=O 307472588 346061011 /nfs/dbraw/zinc/06/10/11/346061011.db2.gz ZUIIFNDNJRRSET-APPZFPTMSA-N 0 0 181.235 0.976 10 0 ACAERN O=[S@]1CC[C@@H](Nc2ncccn2)C1 307472137 346061016 /nfs/dbraw/zinc/06/10/16/346061016.db2.gz AHOKCFWWJGTHNK-UHLUBPPHSA-N 0 0 197.263 0.410 10 0 ACAERN Nc1cnc(N2CCC2)nc1 307472573 346061030 /nfs/dbraw/zinc/06/10/30/346061030.db2.gz TZMVFNRGCUNPEU-UHFFFAOYSA-N 0 0 150.185 0.269 10 0 ACAERN COC1([C@H]2COC(N)=N2)CCCC1 307472064 346061055 /nfs/dbraw/zinc/06/10/55/346061055.db2.gz YXHKZULLZYAKCA-SSDOTTSWSA-N 0 0 184.239 0.659 10 0 ACAERN O=[S@]1CC[C@H](Nc2ncccn2)C1 307472139 346061059 /nfs/dbraw/zinc/06/10/59/346061059.db2.gz AHOKCFWWJGTHNK-CPFSXVBKSA-N 0 0 197.263 0.410 10 0 ACAERN O=[S@@]1CC[C@@H](Nc2ncccn2)C1 307472138 346061075 /nfs/dbraw/zinc/06/10/75/346061075.db2.gz AHOKCFWWJGTHNK-FUXBKTLASA-N 0 0 197.263 0.410 10 0 ACAERN O[C@H]1CCC[C@@H]1Nc1ncns1 307472318 346061082 /nfs/dbraw/zinc/06/10/82/346061082.db2.gz QHZRBZXTWDAUON-WDSKDSINSA-N 0 0 185.252 0.863 10 0 ACAERN CN(C)c1ccc(C(N)=S)nn1 307472239 346061090 /nfs/dbraw/zinc/06/10/90/346061090.db2.gz SZXORLONIVMBKZ-UHFFFAOYSA-N 0 0 182.252 0.177 10 0 ACAERN COC1([C@@H]2COC(N)=N2)CCCC1 307472065 346061105 /nfs/dbraw/zinc/06/11/05/346061105.db2.gz YXHKZULLZYAKCA-ZETCQYMHSA-N 0 0 184.239 0.659 10 0 ACAERN Cn1ncc(C[C@]2(O)CCC2(C)C)n1 307472734 346061110 /nfs/dbraw/zinc/06/11/10/346061110.db2.gz GGQNRTOREJRTIB-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@H]1CC[C@@]12[NH2+][C@@H](C(=O)[O-])CS2 307473189 346061406 /nfs/dbraw/zinc/06/14/06/346061406.db2.gz RDNHEOQXWZRUIR-BBVRLYRLSA-N 0 0 187.264 0.902 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H]1C 307473310 346061419 /nfs/dbraw/zinc/06/14/19/346061419.db2.gz RGAZSGWFKOMRQS-IYSWYEEDSA-N 0 0 143.186 0.459 10 0 ACAERN Nc1nnnn1[C@H]1CCCC1(F)F 307472980 346061437 /nfs/dbraw/zinc/06/14/37/346061437.db2.gz UQISSGRYYYHFMD-BYPYZUCNSA-N 0 0 189.169 0.616 10 0 ACAERN CNC(=O)c1ccc(NCCF)nn1 307473035 346061535 /nfs/dbraw/zinc/06/15/35/346061535.db2.gz GPQYKFXCVJEOLB-UHFFFAOYSA-N 0 0 198.201 0.218 10 0 ACAERN C[C@H]1CC[C@]12[NH2+][C@@H](C(=O)[O-])CS2 307473190 346061703 /nfs/dbraw/zinc/06/17/03/346061703.db2.gz RDNHEOQXWZRUIR-SHYZEUOFSA-N 0 0 187.264 0.902 10 0 ACAERN Nc1nnnn1[C@@H]1CCCC1(F)F 307472981 346061726 /nfs/dbraw/zinc/06/17/26/346061726.db2.gz UQISSGRYYYHFMD-SCSAIBSYSA-N 0 0 189.169 0.616 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H]1C 307473309 346061767 /nfs/dbraw/zinc/06/17/67/346061767.db2.gz RGAZSGWFKOMRQS-FSPLSTOPSA-N 0 0 143.186 0.459 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H]1C 307473300 346061832 /nfs/dbraw/zinc/06/18/32/346061832.db2.gz RGAZSGWFKOMRQS-CAHLUQPWSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@H]1C[NH2+]C[C@]1(F)C(=O)[O-] 307474081 346062037 /nfs/dbraw/zinc/06/20/37/346062037.db2.gz SCTIWSNGDOOGRD-UJURSFKZSA-N 0 0 147.149 0.019 10 0 ACAERN C[C@H](n1cc[nH]c1=O)C(C)(C)O 307473531 346062039 /nfs/dbraw/zinc/06/20/39/346062039.db2.gz HURIJIISZMRMDO-LURJTMIESA-N 0 0 170.212 0.508 10 0 ACAERN Cn1ncnc1-c1cnc(Cl)cn1 307474099 346062064 /nfs/dbraw/zinc/06/20/64/346062064.db2.gz SERCKUGYLYUOFQ-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN C[C@@H](n1cc[nH]c1=O)C(C)(C)O 307473532 346062081 /nfs/dbraw/zinc/06/20/81/346062081.db2.gz HURIJIISZMRMDO-ZCFIWIBFSA-N 0 0 170.212 0.508 10 0 ACAERN C[C@H]1C[NH2+]C[C@@]1(F)C(=O)[O-] 307474080 346062166 /nfs/dbraw/zinc/06/21/66/346062166.db2.gz SCTIWSNGDOOGRD-NJGYIYPDSA-N 0 0 147.149 0.019 10 0 ACAERN Nc1cc(CC2(O)CSC2)ccn1 307473885 346062172 /nfs/dbraw/zinc/06/21/72/346062172.db2.gz WCXWRBJCFRVXSK-UHFFFAOYSA-N 0 0 196.275 0.684 10 0 ACAERN O[C@@H](c1cn[nH]n1)c1ccns1 307474100 346062273 /nfs/dbraw/zinc/06/22/73/346062273.db2.gz SFBIPFASLUWTKH-LURJTMIESA-N 0 0 182.208 0.343 10 0 ACAERN Clc1ccnc(Cn2cncn2)n1 307473793 346062291 /nfs/dbraw/zinc/06/22/91/346062291.db2.gz IHOYWHOBFFUPGZ-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN Nc1ccnc(N2C[C@H]3C[C@H]3C2)n1 307473534 346062295 /nfs/dbraw/zinc/06/22/95/346062295.db2.gz HUSKJSVEKXZXMB-KNVOCYPGSA-N 0 0 176.223 0.515 10 0 ACAERN O[C@H](c1cn[nH]n1)c1ccns1 307474101 346062300 /nfs/dbraw/zinc/06/23/00/346062300.db2.gz SFBIPFASLUWTKH-ZCFIWIBFSA-N 0 0 182.208 0.343 10 0 ACAERN C[C@H](Nc1nnnn1C)C(C)(F)F 307474134 346062312 /nfs/dbraw/zinc/06/23/12/346062312.db2.gz IYZMRFRDAZDBBP-BYPYZUCNSA-N 0 0 191.185 0.666 10 0 ACAERN O[C@@H](C1=CCCCO1)[C@@H]1[C@H]2COC[C@H]21 307474635 346062536 /nfs/dbraw/zinc/06/25/36/346062536.db2.gz AEPDMRQYHLGKON-URPMGSGRSA-N 0 0 196.246 0.934 10 0 ACAERN CO[C@@H](C)CNc1cn[nH]c1 307474598 346062550 /nfs/dbraw/zinc/06/25/50/346062550.db2.gz AAZSYHJETTYHQG-LURJTMIESA-N 0 0 155.201 0.857 10 0 ACAERN CO[C@H](C)CNc1cn[nH]c1 307474599 346062575 /nfs/dbraw/zinc/06/25/75/346062575.db2.gz AAZSYHJETTYHQG-ZCFIWIBFSA-N 0 0 155.201 0.857 10 0 ACAERN CSCc1nc(CO)cc(=O)[nH]1 307474676 346062665 /nfs/dbraw/zinc/06/26/65/346062665.db2.gz JPCXEVRCRDJZDI-UHFFFAOYSA-N 0 0 186.236 0.538 10 0 ACAERN CN(c1n[nH]c(N)n1)C(C)(C)C 307475006 346062669 /nfs/dbraw/zinc/06/26/69/346062669.db2.gz AWJWUUZYAWRSIW-UHFFFAOYSA-N 0 0 169.232 0.622 10 0 ACAERN Cc1cccc([C@H](O)C(N)=O)c1F 307474687 346062673 /nfs/dbraw/zinc/06/26/73/346062673.db2.gz AKDDEFSUFWCIJT-QMMMGPOBSA-N 0 0 183.182 0.653 10 0 ACAERN NC(=S)N[C@H]1CCCOCC1 307475118 346062678 /nfs/dbraw/zinc/06/26/78/346062678.db2.gz KEJWFDAEELXFOG-LURJTMIESA-N 0 0 174.269 0.389 10 0 ACAERN Cc1cc(CNC(N)=S)ccn1 307475070 346062776 /nfs/dbraw/zinc/06/27/76/346062776.db2.gz JWTBPAGRJJKPCC-UHFFFAOYSA-N 0 0 181.264 0.723 10 0 ACAERN O=C1CCN(c2ncncc2Cl)C1 307474727 346062786 /nfs/dbraw/zinc/06/27/86/346062786.db2.gz XDKQXLNDBPCBBD-UHFFFAOYSA-N 0 0 197.625 0.909 10 0 ACAERN CN1CC(Nc2cccc(N)c2)C1 307474954 346062800 /nfs/dbraw/zinc/06/28/00/346062800.db2.gz AQTYPPBFFYMBEL-UHFFFAOYSA-N 0 0 177.251 0.995 10 0 ACAERN Cc1cccc([C@@H](O)C(N)=O)c1F 307474686 346062815 /nfs/dbraw/zinc/06/28/15/346062815.db2.gz AKDDEFSUFWCIJT-MRVPVSSYSA-N 0 0 183.182 0.653 10 0 ACAERN O[C@H](C1=CCCCO1)[C@@H]1[C@H]2COC[C@H]21 307474637 346062847 /nfs/dbraw/zinc/06/28/47/346062847.db2.gz AEPDMRQYHLGKON-YKDSUIRESA-N 0 0 196.246 0.934 10 0 ACAERN CC1(Nc2ncnc(N)n2)CCC1 307474724 346062859 /nfs/dbraw/zinc/06/28/59/346062859.db2.gz XBPFIJRECAIJNU-UHFFFAOYSA-N 0 0 179.227 0.808 10 0 ACAERN NC(=S)N[C@@H]1CCCOCC1 307475119 346062867 /nfs/dbraw/zinc/06/28/67/346062867.db2.gz KEJWFDAEELXFOG-ZCFIWIBFSA-N 0 0 174.269 0.389 10 0 ACAERN CCONC(=O)c1cc[nH]c1 307475671 346063140 /nfs/dbraw/zinc/06/31/40/346063140.db2.gz BQWBCNSECDABLO-UHFFFAOYSA-N 0 0 154.169 0.696 10 0 ACAERN Cc1c[nH]c(N2CCS(=O)CC2)n1 307475581 346063198 /nfs/dbraw/zinc/06/31/98/346063198.db2.gz BIMIICQECASTMY-UHFFFAOYSA-N 0 0 199.279 0.287 10 0 ACAERN C[C@H]1CC[C@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307475325 346063270 /nfs/dbraw/zinc/06/32/70/346063270.db2.gz XOXXTTOECRNWOE-VEVSIANRSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@H]1CC[C@@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307475324 346063280 /nfs/dbraw/zinc/06/32/80/346063280.db2.gz XOXXTTOECRNWOE-ODAVYXMRSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@@H]1CC[C@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307475326 346063292 /nfs/dbraw/zinc/06/32/92/346063292.db2.gz XOXXTTOECRNWOE-VWFQECGMSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@@H]1CC[C@@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307475323 346063298 /nfs/dbraw/zinc/06/32/98/346063298.db2.gz XOXXTTOECRNWOE-IVZJMYDKSA-N 0 0 185.223 0.430 10 0 ACAERN C[C@]1(CC2CC2)CNC(=O)CO1 307476100 346063551 /nfs/dbraw/zinc/06/35/51/346063551.db2.gz KZINGVRFUMMLLW-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN OC[C@H]1C[C@@H]1Nc1cccnn1 307476771 346063601 /nfs/dbraw/zinc/06/36/01/346063601.db2.gz AGHRECOKXAAGBU-RQJHMYQMSA-N 0 0 165.196 0.269 10 0 ACAERN Cc1c[nH]nc1C(=O)N1CCCO1 307476628 346063610 /nfs/dbraw/zinc/06/36/10/346063610.db2.gz HDIGSBPUBZXIIJ-UHFFFAOYSA-N 0 0 181.195 0.496 10 0 ACAERN OC[C@@H]1C[C@@H]1Nc1cccnn1 307476761 346063636 /nfs/dbraw/zinc/06/36/36/346063636.db2.gz AGHRECOKXAAGBU-BQBZGAKWSA-N 0 0 165.196 0.269 10 0 ACAERN C[C@@]1(CC2CC2)CNC(=O)CO1 307476099 346063733 /nfs/dbraw/zinc/06/37/33/346063733.db2.gz KZINGVRFUMMLLW-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@H]1C[C@@H](O)C=C[C@H]1CO 307476140 346063845 /nfs/dbraw/zinc/06/38/45/346063845.db2.gz UMUFTPNPRQPXKF-FXQIFTODSA-N 0 0 142.198 0.552 10 0 ACAERN CNC(=O)c1cc(C=O)[nH]c1C 307476454 346063848 /nfs/dbraw/zinc/06/38/48/346063848.db2.gz CHRKLCUIQOOCSW-UHFFFAOYSA-N 0 0 166.180 0.495 10 0 ACAERN N#CNCCC(F)F 307476767 346063892 /nfs/dbraw/zinc/06/38/92/346063892.db2.gz HFNJXYKVODYOAR-UHFFFAOYSA-N 0 0 120.102 0.712 10 0 ACAERN OC[C@H]1C[C@H]1Nc1cccnn1 307476766 346063894 /nfs/dbraw/zinc/06/38/94/346063894.db2.gz AGHRECOKXAAGBU-RNFRBKRXSA-N 0 0 165.196 0.269 10 0 ACAERN CC[C@@H](C)CN1C[C@H](O)CO1 307476777 346064085 /nfs/dbraw/zinc/06/40/85/346064085.db2.gz HFWRAVJVSHMHCU-SFYZADRCSA-N 0 0 159.229 0.641 10 0 ACAERN CCS[C@@H]1CCN(C(N)=O)C1 307477406 346064099 /nfs/dbraw/zinc/06/40/99/346064099.db2.gz DBFRACUVPFNREG-ZCFIWIBFSA-N 0 0 174.269 0.893 10 0 ACAERN CCS[C@H]1CCN(C(N)=O)C1 307477405 346064149 /nfs/dbraw/zinc/06/41/49/346064149.db2.gz DBFRACUVPFNREG-LURJTMIESA-N 0 0 174.269 0.893 10 0 ACAERN Cc1cc(-n2cnnc2)nc(C)n1 307477314 346064184 /nfs/dbraw/zinc/06/41/84/346064184.db2.gz HTYKTHRPSLSCLO-UHFFFAOYSA-N 0 0 175.195 0.674 10 0 ACAERN COC(=O)c1cc(=O)c(OC)co1 307477348 346064225 /nfs/dbraw/zinc/06/42/25/346064225.db2.gz CUQYMLANXFWOEU-UHFFFAOYSA-N 0 0 184.147 0.435 10 0 ACAERN CC[C@H](C)CN1C[C@H](O)CO1 307476779 346064326 /nfs/dbraw/zinc/06/43/26/346064326.db2.gz HFWRAVJVSHMHCU-YUMQZZPRSA-N 0 0 159.229 0.641 10 0 ACAERN CC[C@@]1(NC(N)=S)CCOC1 307478257 346064577 /nfs/dbraw/zinc/06/45/77/346064577.db2.gz DXJZODKRUJXVNQ-SSDOTTSWSA-N 0 0 174.269 0.389 10 0 ACAERN C[C@@H](NC(N)=S)[C@@H]1CCCOC1 307477970 346064582 /nfs/dbraw/zinc/06/45/82/346064582.db2.gz MRNJRRYOBZTVCN-RNFRBKRXSA-N 0 0 188.296 0.635 10 0 ACAERN N[C@@H](c1cnccn1)c1ccsn1 307478507 346064653 /nfs/dbraw/zinc/06/46/53/346064653.db2.gz WFTUJXNVCZBZGN-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1cnc(NCC2(F)CC2)n1 307478143 346064695 /nfs/dbraw/zinc/06/46/95/346064695.db2.gz IQCCPZBBIQMQMZ-UHFFFAOYSA-N 0 0 170.191 0.729 10 0 ACAERN C[C@H](NC(N)=S)[C@H]1CCCOC1 307477968 346064698 /nfs/dbraw/zinc/06/46/98/346064698.db2.gz MRNJRRYOBZTVCN-BQBZGAKWSA-N 0 0 188.296 0.635 10 0 ACAERN N[C@H](c1cnccn1)c1ccsn1 307478508 346064720 /nfs/dbraw/zinc/06/47/20/346064720.db2.gz WFTUJXNVCZBZGN-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN O=C1NCC(F)(F)C(=O)N1C1CC1 307478417 346064735 /nfs/dbraw/zinc/06/47/35/346064735.db2.gz NDXRDVRDULTFGK-UHFFFAOYSA-N 0 0 190.149 0.336 10 0 ACAERN C[C@@H](NC(N)=S)[C@H]1CCCOC1 307477971 346064738 /nfs/dbraw/zinc/06/47/38/346064738.db2.gz MRNJRRYOBZTVCN-RQJHMYQMSA-N 0 0 188.296 0.635 10 0 ACAERN O=C1Cc2cnc(Cl)cc2N1 307478158 346064739 /nfs/dbraw/zinc/06/47/39/346064739.db2.gz DSVZAEGDOFNHLM-UHFFFAOYSA-N 0 0 168.583 0.925 10 0 ACAERN Cc1cnn(C)c1[C@@H]1CNC(=O)C1 307477977 346064767 /nfs/dbraw/zinc/06/47/67/346064767.db2.gz MRZAZUHCLQQMHQ-ZETCQYMHSA-N 0 0 179.223 0.332 10 0 ACAERN Cn1cnnc1-c1ccc(O)cn1 307478146 346064779 /nfs/dbraw/zinc/06/47/79/346064779.db2.gz IQOANMBQGSKLAL-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN C[C@H](NC(N)=S)[C@@H]1CCCOC1 307477969 346064837 /nfs/dbraw/zinc/06/48/37/346064837.db2.gz MRNJRRYOBZTVCN-NKWVEPMBSA-N 0 0 188.296 0.635 10 0 ACAERN Cc1nsc(N[C@@H]2[C@H]3COC[C@H]32)n1 307478132 346064844 /nfs/dbraw/zinc/06/48/44/346064844.db2.gz IOSJPBUGBAOBQU-ZMONIFLSSA-N 0 0 197.263 0.903 10 0 ACAERN CC[C@]1(NC(N)=S)CCOC1 307478259 346064852 /nfs/dbraw/zinc/06/48/52/346064852.db2.gz DXJZODKRUJXVNQ-ZETCQYMHSA-N 0 0 174.269 0.389 10 0 ACAERN CC(=O)c1cnnn1C1CC1 307478228 346064879 /nfs/dbraw/zinc/06/48/79/346064879.db2.gz DWTUXMPWJLGFSN-UHFFFAOYSA-N 0 0 151.169 0.816 10 0 ACAERN Cc1cc(N[S@](C)=O)n[nH]1 307478635 346065246 /nfs/dbraw/zinc/06/52/46/346065246.db2.gz FCSFLRHDAHPHMA-JTQLQIEISA-N 0 0 159.214 0.424 10 0 ACAERN CC[C@@H](C)SCCNN 307478703 346065289 /nfs/dbraw/zinc/06/52/89/346065289.db2.gz FJDFKNVZRCGBDU-ZCFIWIBFSA-N 0 0 148.275 0.981 10 0 ACAERN Cc1cc(N[S@@](C)=O)n[nH]1 307478636 346065293 /nfs/dbraw/zinc/06/52/93/346065293.db2.gz FCSFLRHDAHPHMA-SNVBAGLBSA-N 0 0 159.214 0.424 10 0 ACAERN C/C=C/CNc1nc(C)nc(N)n1 307478682 346065331 /nfs/dbraw/zinc/06/53/31/346065331.db2.gz FHMGOGNAGDFMKM-ONEGZZNKSA-N 0 0 179.227 0.750 10 0 ACAERN CC1(NC(=O)c2cnon2)CCC1 307478953 346065346 /nfs/dbraw/zinc/06/53/46/346065346.db2.gz WORSHZICTYPBIE-UHFFFAOYSA-N 0 0 181.195 0.742 10 0 ACAERN Cc1n[nH]cc1C(=O)N1CCCN1 307478971 346065369 /nfs/dbraw/zinc/06/53/69/346065369.db2.gz WQKJANDBHLTJQT-UHFFFAOYSA-N 0 0 180.211 0.069 10 0 ACAERN CC[C@H](C)SCCNN 307478701 346065383 /nfs/dbraw/zinc/06/53/83/346065383.db2.gz FJDFKNVZRCGBDU-LURJTMIESA-N 0 0 148.275 0.981 10 0 ACAERN CC[C@H](NC#N)[C@H](C)O 307479757 346065666 /nfs/dbraw/zinc/06/56/66/346065666.db2.gz JOOLFTPEQWPDEZ-WDSKDSINSA-N 0 0 128.175 0.216 10 0 ACAERN Cn1nncc1Cn1ccc(Cl)n1 307479770 346065686 /nfs/dbraw/zinc/06/56/86/346065686.db2.gz JPYDHXQZKSDSIB-UHFFFAOYSA-N 0 0 197.629 0.713 10 0 ACAERN C[C@H]([C@H](O)C(N)=O)C(C)(C)C 307479903 346065705 /nfs/dbraw/zinc/06/57/05/346065705.db2.gz OMUKKVYOJKYXMU-RITPCOANSA-N 0 0 159.229 0.515 10 0 ACAERN C[C@@H]([C@@H](O)C(N)=O)C(C)(C)C 307479901 346065738 /nfs/dbraw/zinc/06/57/38/346065738.db2.gz OMUKKVYOJKYXMU-NTSWFWBYSA-N 0 0 159.229 0.515 10 0 ACAERN C[C@H]([C@@H](O)C(N)=O)C(C)(C)C 307479902 346065808 /nfs/dbraw/zinc/06/58/08/346065808.db2.gz OMUKKVYOJKYXMU-PHDIDXHHSA-N 0 0 159.229 0.515 10 0 ACAERN C[C@@H]([C@H](O)C(N)=O)C(C)(C)C 307479904 346065811 /nfs/dbraw/zinc/06/58/11/346065811.db2.gz OMUKKVYOJKYXMU-WDSKDSINSA-N 0 0 159.229 0.515 10 0 ACAERN CC[C@H](NC#N)[C@@H](C)O 307479754 346065901 /nfs/dbraw/zinc/06/59/01/346065901.db2.gz JOOLFTPEQWPDEZ-RITPCOANSA-N 0 0 128.175 0.216 10 0 ACAERN CCc1nc(-c2cn(C)nn2)n[nH]1 307479512 346065974 /nfs/dbraw/zinc/06/59/74/346065974.db2.gz WXGJGRFPKQZVTA-UHFFFAOYSA-N 0 0 178.199 0.163 10 0 ACAERN CCOC(=O)N[C@@H]1CC[C@H]1O 307479502 346066030 /nfs/dbraw/zinc/06/60/30/346066030.db2.gz WWRQABHNPZSCDD-PHDIDXHHSA-N 0 0 159.185 0.256 10 0 ACAERN CC[C@@H](NC#N)[C@@H](C)O 307479748 346066033 /nfs/dbraw/zinc/06/60/33/346066033.db2.gz JOOLFTPEQWPDEZ-PHDIDXHHSA-N 0 0 128.175 0.216 10 0 ACAERN CC[C@@H](NC#N)[C@H](C)O 307479742 346066047 /nfs/dbraw/zinc/06/60/47/346066047.db2.gz JOOLFTPEQWPDEZ-NTSWFWBYSA-N 0 0 128.175 0.216 10 0 ACAERN CSc1cc(N)n(C[C@H](C)O)n1 307481354 346066211 /nfs/dbraw/zinc/06/62/11/346066211.db2.gz KVZRLHMWEAMSBA-YFKPBYRVSA-N 0 0 187.268 0.568 10 0 ACAERN Cn1cnnc1[C@H](N)C(C)(F)F 307481005 346066284 /nfs/dbraw/zinc/06/62/84/346066284.db2.gz KQXXUXHLCWSWGJ-BYPYZUCNSA-N 0 0 176.170 0.470 10 0 ACAERN O=CNCCC1(O)CCC1 307481228 346066329 /nfs/dbraw/zinc/06/63/29/346066329.db2.gz XUTUYBBEIAOOPH-UHFFFAOYSA-N 0 0 143.186 0.038 10 0 ACAERN CC1(O)CN([C@@H]2CCC(=O)C2)C1 307481002 346066337 /nfs/dbraw/zinc/06/63/37/346066337.db2.gz KQUWAABHSQFRFO-SSDOTTSWSA-N 0 0 169.224 0.175 10 0 ACAERN CN1CC(=O)N[C@@]1(C)c1ccco1 307481117 346066350 /nfs/dbraw/zinc/06/63/50/346066350.db2.gz XSVQFTYBXJNUST-SECBINFHSA-N 0 0 180.207 0.514 10 0 ACAERN CC1(O)CN([C@H]2CCC(=O)C2)C1 307481003 346066480 /nfs/dbraw/zinc/06/64/80/346066480.db2.gz KQUWAABHSQFRFO-ZETCQYMHSA-N 0 0 169.224 0.175 10 0 ACAERN CSc1cc(N)n(C[C@@H](C)O)n1 307481353 346066487 /nfs/dbraw/zinc/06/64/87/346066487.db2.gz KVZRLHMWEAMSBA-RXMQYKEDSA-N 0 0 187.268 0.568 10 0 ACAERN CC[C@]1(C)C[C@@H]1NC(=S)NN 307481628 346066756 /nfs/dbraw/zinc/06/67/56/346066756.db2.gz YFWXEEKLSWDPDU-CAHLUQPWSA-N 0 0 173.285 0.513 10 0 ACAERN CN1CC(=O)N[C@H]1c1cccnc1 307481685 346066841 /nfs/dbraw/zinc/06/68/41/346066841.db2.gz YMBHUFQCIPTTNU-SECBINFHSA-N 0 0 177.207 0.142 10 0 ACAERN CC[C@@]1(C)C[C@@H]1NC(=S)NN 307481629 346066874 /nfs/dbraw/zinc/06/68/74/346066874.db2.gz YFWXEEKLSWDPDU-FSPLSTOPSA-N 0 0 173.285 0.513 10 0 ACAERN CCc1nc(C(N)=S)cc(=O)[nH]1 307481831 346066880 /nfs/dbraw/zinc/06/68/80/346066880.db2.gz QBAIWHOJHBLKIP-UHFFFAOYSA-N 0 0 183.236 0.379 10 0 ACAERN CN1CC(=O)N[C@@H]1c1cccnc1 307481686 346066908 /nfs/dbraw/zinc/06/69/08/346066908.db2.gz YMBHUFQCIPTTNU-VIFPVBQESA-N 0 0 177.207 0.142 10 0 ACAERN CC[C@@]1(C)C[C@H]1NC(=S)NN 307481631 346066916 /nfs/dbraw/zinc/06/69/16/346066916.db2.gz YFWXEEKLSWDPDU-VDTYLAMSSA-N 0 0 173.285 0.513 10 0 ACAERN CC[C@]1(C)C[C@H]1NC(=S)NN 307481630 346066946 /nfs/dbraw/zinc/06/69/46/346066946.db2.gz YFWXEEKLSWDPDU-IYSWYEEDSA-N 0 0 173.285 0.513 10 0 ACAERN O=C(Nc1ncon1)c1cc[nH]n1 307481764 346066976 /nfs/dbraw/zinc/06/69/76/346066976.db2.gz LGGCVOQNWYSEFL-UHFFFAOYSA-N 0 0 179.139 0.045 10 0 ACAERN CC(C)(CO)Sc1cncc(N)n1 307482694 346067233 /nfs/dbraw/zinc/06/72/33/346067233.db2.gz RNQGVQNHKQHVDB-UHFFFAOYSA-N 0 0 199.279 0.922 10 0 ACAERN NC(=O)[C@@H]1CCCc2c[nH]nc21 307483102 346067235 /nfs/dbraw/zinc/06/72/35/346067235.db2.gz ZXQQUJMVMPTYMQ-ZCFIWIBFSA-N 0 0 165.196 0.315 10 0 ACAERN CC(C)[C@H](C)[C@@H]1COCC(=O)N1 307482904 346067237 /nfs/dbraw/zinc/06/72/37/346067237.db2.gz RXZJVCUQKQWCHD-YUMQZZPRSA-N 0 0 171.240 0.794 10 0 ACAERN CC(C)[C@@H](C)[C@@H]1COCC(=O)N1 307482903 346067277 /nfs/dbraw/zinc/06/72/77/346067277.db2.gz RXZJVCUQKQWCHD-SFYZADRCSA-N 0 0 171.240 0.794 10 0 ACAERN Nc1nnc(CN2C[C@H]3C[C@H]3C2)s1 307483073 346067290 /nfs/dbraw/zinc/06/72/90/346067290.db2.gz SGYQEYYCLXYOSS-OLQVQODUSA-N 0 0 196.279 0.572 10 0 ACAERN CC(C)[C@H](C)[C@H]1COCC(=O)N1 307482902 346067302 /nfs/dbraw/zinc/06/73/02/346067302.db2.gz RXZJVCUQKQWCHD-JGVFFNPUSA-N 0 0 171.240 0.794 10 0 ACAERN OC[C@@H](NO)c1ccc(F)cc1F 307483177 346067344 /nfs/dbraw/zinc/06/73/44/346067344.db2.gz HBQRGHWUJVHCKN-MRVPVSSYSA-N 0 0 189.161 0.977 10 0 ACAERN CC(C)[C@@H](C)[C@H]1COCC(=O)N1 307482901 346067351 /nfs/dbraw/zinc/06/73/51/346067351.db2.gz RXZJVCUQKQWCHD-HTQZYQBOSA-N 0 0 171.240 0.794 10 0 ACAERN NC(=O)[C@H]1CCCc2c[nH]nc21 307483100 346067354 /nfs/dbraw/zinc/06/73/54/346067354.db2.gz ZXQQUJMVMPTYMQ-LURJTMIESA-N 0 0 165.196 0.315 10 0 ACAERN Cn1nnnc1CN[C@@H]1C=CCCC1 307483522 346067540 /nfs/dbraw/zinc/06/75/40/346067540.db2.gz HMVBMVIXKUVLEX-MRVPVSSYSA-N 0 0 193.254 0.408 10 0 ACAERN C[C@@H](CO)Nc1cccc(C(N)=O)c1 307483477 346067622 /nfs/dbraw/zinc/06/76/22/346067622.db2.gz HLQZHPGISWPZPX-ZETCQYMHSA-N 0 0 194.234 0.578 10 0 ACAERN O=c1ccccn1Cc1cn[nH]c1 307484084 346067670 /nfs/dbraw/zinc/06/76/70/346067670.db2.gz MJGJHLSOLPGRBS-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN CC1=C[C@@H](C)C[N@H+](CC(N)=O)C1 307483507 346067746 /nfs/dbraw/zinc/06/77/46/346067746.db2.gz AGFLSRUDOVGSFC-SSDOTTSWSA-N 0 0 168.240 0.370 10 0 ACAERN C[C@H](CO)Nc1cccc(C(N)=O)c1 307483472 346067759 /nfs/dbraw/zinc/06/77/59/346067759.db2.gz HLQZHPGISWPZPX-SSDOTTSWSA-N 0 0 194.234 0.578 10 0 ACAERN Cn1nnnc1CN[C@H]1C=CCCC1 307483528 346067861 /nfs/dbraw/zinc/06/78/61/346067861.db2.gz HMVBMVIXKUVLEX-QMMMGPOBSA-N 0 0 193.254 0.408 10 0 ACAERN CON(C)c1ncc(F)cc1N 307483762 346067918 /nfs/dbraw/zinc/06/79/18/346067918.db2.gz AFVCIUOFAOJXHE-UHFFFAOYSA-N 0 0 171.175 0.801 10 0 ACAERN C[C@@H](CO)Nc1nc(Cl)ns1 307484236 346068193 /nfs/dbraw/zinc/06/81/93/346068193.db2.gz ATTQGXCHLMTHGP-VKHMYHEASA-N 0 0 193.659 0.984 10 0 ACAERN NC(=O)[C@H]1C[C@@H]1c1ccco1 307484106 346068260 /nfs/dbraw/zinc/06/82/60/346068260.db2.gz AMFZPPSVJGCNPC-WDSKDSINSA-N 0 0 151.165 0.868 10 0 ACAERN CN(C)c1ncc(NC(N)=O)cn1 307484109 346068347 /nfs/dbraw/zinc/06/83/47/346068347.db2.gz ICSDIMFZJQHMOI-UHFFFAOYSA-N 0 0 181.199 0.033 10 0 ACAERN CCNC(=O)C1(C(=O)NC)CCC1 307484200 346068371 /nfs/dbraw/zinc/06/83/71/346068371.db2.gz ASRCTWULBMYXCU-UHFFFAOYSA-N 0 0 184.239 0.039 10 0 ACAERN NC(=O)[C@@H]1C[C@@H]1c1ccco1 307484094 346068378 /nfs/dbraw/zinc/06/83/78/346068378.db2.gz AMFZPPSVJGCNPC-NTSWFWBYSA-N 0 0 151.165 0.868 10 0 ACAERN Cc1ncsc1NC(=O)CC(N)=O 307484416 346068460 /nfs/dbraw/zinc/06/84/60/346068460.db2.gz MMPROOCAEQIHGV-UHFFFAOYSA-N 0 0 199.235 0.265 10 0 ACAERN C[C@H](CO)Nc1nc(Cl)ns1 307484234 346068468 /nfs/dbraw/zinc/06/84/68/346068468.db2.gz ATTQGXCHLMTHGP-GSVOUGTGSA-N 0 0 193.659 0.984 10 0 ACAERN NC(=O)[C@H]1C[C@H]1c1ccco1 307484103 346068477 /nfs/dbraw/zinc/06/84/77/346068477.db2.gz AMFZPPSVJGCNPC-RITPCOANSA-N 0 0 151.165 0.868 10 0 ACAERN NC(=O)[C@@H]1C[C@H]1c1ccco1 307484099 346068494 /nfs/dbraw/zinc/06/84/94/346068494.db2.gz AMFZPPSVJGCNPC-PHDIDXHHSA-N 0 0 151.165 0.868 10 0 ACAERN OCC1CCN(c2ncc[nH]2)CC1 307484438 346068516 /nfs/dbraw/zinc/06/85/16/346068516.db2.gz ASPWLXWXZVYISX-UHFFFAOYSA-N 0 0 181.239 0.618 10 0 ACAERN Cc1ccn(C[C@@H]2CCC(=O)N2)n1 307484987 346068777 /nfs/dbraw/zinc/06/87/77/346068777.db2.gz BHFHYFSADMOXFY-QMMMGPOBSA-N 0 0 179.223 0.470 10 0 ACAERN Nc1c(NCCCF)nc[nH]c1=O 307484940 346068779 /nfs/dbraw/zinc/06/87/79/346068779.db2.gz BNXLKRQMAMXNGN-UHFFFAOYSA-N 0 0 186.190 0.536 10 0 ACAERN Cc1ccn(C[C@H]2CCC(=O)N2)n1 307484984 346068799 /nfs/dbraw/zinc/06/87/99/346068799.db2.gz BHFHYFSADMOXFY-MRVPVSSYSA-N 0 0 179.223 0.470 10 0 ACAERN Cn1cc(C(=O)C(C)(C)F)nn1 307485517 346068833 /nfs/dbraw/zinc/06/88/33/346068833.db2.gz UURVWQARWKYTMV-UHFFFAOYSA-N 0 0 171.175 0.746 10 0 ACAERN NC(=S)c1cncnc1N1CCC1 307485191 346068840 /nfs/dbraw/zinc/06/88/40/346068840.db2.gz ABEFLDDYSMFQQK-UHFFFAOYSA-N 0 0 194.263 0.321 10 0 ACAERN c1ccc(NCc2cn[nH]n2)nc1 307484875 346068906 /nfs/dbraw/zinc/06/89/06/346068906.db2.gz BMAJDWHAFPGXOW-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN Cc1cc(N)nc(-c2csnn2)n1 307485368 346068917 /nfs/dbraw/zinc/06/89/17/346068917.db2.gz BUPDZNZMHIYXOK-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Nc1nnc(NCc2cnns2)o1 307485459 346068993 /nfs/dbraw/zinc/06/89/93/346068993.db2.gz AXVSLWNONPLUQI-UHFFFAOYSA-N 0 0 198.211 0.115 10 0 ACAERN Cn1ncnc1-c1cc(=S)[nH]cn1 307484826 346068996 /nfs/dbraw/zinc/06/89/96/346068996.db2.gz BKKDTDMLQRYUTH-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN CCNC(=O)C(C)(C)F 307485761 346069195 /nfs/dbraw/zinc/06/91/95/346069195.db2.gz AWWMENOHAJXAAV-UHFFFAOYSA-N 0 0 133.166 0.871 10 0 ACAERN CCc1oncc1C(=O)NC 307486285 346069359 /nfs/dbraw/zinc/06/93/59/346069359.db2.gz JADWDKVGOXICTA-UHFFFAOYSA-N 0 0 154.169 0.597 10 0 ACAERN Cc1nccn1C[C@@H](C)NN 307487173 346069673 /nfs/dbraw/zinc/06/96/73/346069673.db2.gz VPWJQMGMKHRDTN-ZCFIWIBFSA-N 0 0 154.217 0.043 10 0 ACAERN C[C@H]1CN(Cc2ncc[nH]2)CCC1=O 307487966 346070132 /nfs/dbraw/zinc/07/01/32/346070132.db2.gz DAKRQQISEQJXMD-QMMMGPOBSA-N 0 0 193.250 0.821 10 0 ACAERN C[C@@H]1CC[C@H]1Nc1nc[nH]c(=O)c1N 307487873 346070155 /nfs/dbraw/zinc/07/01/55/346070155.db2.gz CUGBVISFYSPLOQ-PHDIDXHHSA-N 0 0 194.238 0.975 10 0 ACAERN C[C@H]1CC[C@@H]1Nc1nc[nH]c(=O)c1N 307487875 346070180 /nfs/dbraw/zinc/07/01/80/346070180.db2.gz CUGBVISFYSPLOQ-WDSKDSINSA-N 0 0 194.238 0.975 10 0 ACAERN C[C@H](c1ncon1)n1cnnc1Cl 307488409 346070194 /nfs/dbraw/zinc/07/01/94/346070194.db2.gz DQKMUZDEMRSVPP-SCSAIBSYSA-N 0 0 199.601 0.924 10 0 ACAERN Nc1ncc(CNc2nnco2)o1 307487894 346070224 /nfs/dbraw/zinc/07/02/24/346070224.db2.gz CZYOKNUBDWSICG-UHFFFAOYSA-N 0 0 181.155 0.252 10 0 ACAERN C[C@@H](c1ncon1)n1cnnc1Cl 307488408 346070294 /nfs/dbraw/zinc/07/02/94/346070294.db2.gz DQKMUZDEMRSVPP-BYPYZUCNSA-N 0 0 199.601 0.924 10 0 ACAERN C[C@H]1CC[C@H]1Nc1nc[nH]c(=O)c1N 307487872 346070311 /nfs/dbraw/zinc/07/03/11/346070311.db2.gz CUGBVISFYSPLOQ-NTSWFWBYSA-N 0 0 194.238 0.975 10 0 ACAERN C[C@@H](O)c1nc(-c2cncs2)n[nH]1 307487933 346070321 /nfs/dbraw/zinc/07/03/21/346070321.db2.gz DLXCOMVPEUFZPT-SCSAIBSYSA-N 0 0 196.235 0.982 10 0 ACAERN C[C@H](O)c1nc(-c2cncs2)n[nH]1 307487932 346070332 /nfs/dbraw/zinc/07/03/32/346070332.db2.gz DLXCOMVPEUFZPT-BYPYZUCNSA-N 0 0 196.235 0.982 10 0 ACAERN OCc1cncn1CCF 307489115 346070528 /nfs/dbraw/zinc/07/05/28/346070528.db2.gz WVNABBSYDKTONU-UHFFFAOYSA-N 0 0 144.149 0.345 10 0 ACAERN COC1(C)CN([C@@H]2CCC(=O)C2)C1 307489979 346070977 /nfs/dbraw/zinc/07/09/77/346070977.db2.gz FQZCWTNTRSZYRG-MRVPVSSYSA-N 0 0 183.251 0.829 10 0 ACAERN Nc1cc(C(=O)Nn2cccc2)no1 307490236 346070992 /nfs/dbraw/zinc/07/09/92/346070992.db2.gz OZAVHYAGHOKAAK-UHFFFAOYSA-N 0 0 192.178 0.442 10 0 ACAERN COC1(C)CN([C@H]2CCC(=O)C2)C1 307489980 346071259 /nfs/dbraw/zinc/07/12/59/346071259.db2.gz FQZCWTNTRSZYRG-QMMMGPOBSA-N 0 0 183.251 0.829 10 0 ACAERN Cc1ccnc(NC2CN(C)C2)n1 307490458 346071265 /nfs/dbraw/zinc/07/12/65/346071265.db2.gz PGFVVZZDJHRXPN-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN CC(=O)Cc1cnsn1 307491166 346071618 /nfs/dbraw/zinc/07/16/18/346071618.db2.gz GJSHRCDBTYYTNR-UHFFFAOYSA-N 0 0 142.183 0.670 10 0 ACAERN CCOc1nccc(NN)c1F 307490923 346071669 /nfs/dbraw/zinc/07/16/69/346071669.db2.gz GCPZASVODTXEIW-UHFFFAOYSA-N 0 0 171.175 0.905 10 0 ACAERN Cc1nc(Cn2ccnc2)ncc1N 307491907 346072177 /nfs/dbraw/zinc/07/21/77/346072177.db2.gz YSMPRSKZNKEFFH-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN OCCNc1cn2ccnc2cn1 307492029 346072347 /nfs/dbraw/zinc/07/23/47/346072347.db2.gz PUXDPBXLUVNOQH-UHFFFAOYSA-N 0 0 178.195 0.134 10 0 ACAERN Cc1ccoc1Cn1nnnc1N 307492491 346072513 /nfs/dbraw/zinc/07/25/13/346072513.db2.gz HJNCCVRNFRPPOZ-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN O=C(NC1CC(F)(F)C1)C1COC1 307491511 346072515 /nfs/dbraw/zinc/07/25/15/346072515.db2.gz PRDJPHNEKFOTDI-UHFFFAOYSA-N 0 0 191.177 0.547 10 0 ACAERN CC[C@@H](NN)c1coc(C)n1 307504153 346078906 /nfs/dbraw/zinc/07/89/06/346078906.db2.gz PEZFHELISQCRBQ-ZCFIWIBFSA-N 0 0 155.201 0.897 10 0 ACAERN CC(=O)NCc1cnns1 307506363 346079939 /nfs/dbraw/zinc/07/99/39/346079939.db2.gz QTBGRWQDCZKUDX-UHFFFAOYSA-N 0 0 157.198 0.174 10 0 ACAERN Cc1c[nH]c(=O)nc1-c1cnn(C)n1 307492659 346072951 /nfs/dbraw/zinc/07/29/51/346072951.db2.gz JGKYZMBJCUQCFX-UHFFFAOYSA-N 0 0 191.194 0.286 10 0 ACAERN Cn1cc([C@H](O)C(C)(F)F)nn1 307493358 346073058 /nfs/dbraw/zinc/07/30/58/346073058.db2.gz QRBIWNNMGLOHAA-YFKPBYRVSA-N 0 0 177.154 0.504 10 0 ACAERN Cn1cc([C@@H](O)C(C)(F)F)nn1 307493357 346073063 /nfs/dbraw/zinc/07/30/63/346073063.db2.gz QRBIWNNMGLOHAA-RXMQYKEDSA-N 0 0 177.154 0.504 10 0 ACAERN CCn1c(C[NH3+])nnc1C1(C)CC1 307493472 346073236 /nfs/dbraw/zinc/07/32/36/346073236.db2.gz ZZVWHGQTQBSLEV-UHFFFAOYSA-N 0 0 180.255 0.808 10 0 ACAERN c1nnc(NC[C@H]2[C@@H]3COC[C@H]23)s1 307493517 346073240 /nfs/dbraw/zinc/07/32/40/346073240.db2.gz HJSJVXOVPUNCLE-POBXSPIYSA-N 0 0 197.263 0.842 10 0 ACAERN NC(=O)C12CCC(CO)(CC1)CC2 307493745 346073401 /nfs/dbraw/zinc/07/34/01/346073401.db2.gz LICDVMNLFHPYMD-UHFFFAOYSA-N 0 0 183.251 0.805 10 0 ACAERN CC(C)C1(NC(=S)NN)CC1 307494109 346073414 /nfs/dbraw/zinc/07/34/14/346073414.db2.gz BFRPEACZYTUUSL-UHFFFAOYSA-N 0 0 173.285 0.513 10 0 ACAERN CC1(C)CC[C@@H]1N1C(=O)CNC1=O 307493797 346073570 /nfs/dbraw/zinc/07/35/70/346073570.db2.gz BCIVLMJYYPBRQC-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN CC1(C)CC[C@H]1N1C(=O)CNC1=O 307493806 346073613 /nfs/dbraw/zinc/07/36/13/346073613.db2.gz BCIVLMJYYPBRQC-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN c1n[nH]cc1NC1COCCOC1 307494839 346073885 /nfs/dbraw/zinc/07/38/85/346073885.db2.gz CFOAPZDBSBZHLM-UHFFFAOYSA-N 0 0 183.211 0.237 10 0 ACAERN Cc1nc(C2=NCCN2)co1 307494942 346074139 /nfs/dbraw/zinc/07/41/39/346074139.db2.gz HXDLPERZKLIWOZ-UHFFFAOYSA-N 0 0 151.169 0.333 10 0 ACAERN OCCNc1ccnc(C2CC2)n1 307494785 346074145 /nfs/dbraw/zinc/07/41/45/346074145.db2.gz BZLJSJPIOBBGIU-UHFFFAOYSA-N 0 0 179.223 0.758 10 0 ACAERN CC(F)(F)Cc1nnc(N)o1 307494941 346074313 /nfs/dbraw/zinc/07/43/13/346074313.db2.gz IWJFGFQDJCTASK-UHFFFAOYSA-N 0 0 163.127 0.850 10 0 ACAERN O=c1c(NCCF)nccn1C1CC1 307495302 346074415 /nfs/dbraw/zinc/07/44/15/346074415.db2.gz MSFAILXRSDRSRJ-UHFFFAOYSA-N 0 0 197.213 0.960 10 0 ACAERN CONC(=O)c1occc1N 307495368 346074474 /nfs/dbraw/zinc/07/44/74/346074474.db2.gz BYNKFZUUORYLSO-UHFFFAOYSA-N 0 0 156.141 0.153 10 0 ACAERN CNC(=O)Nc1ncc(C)cc1N 307495850 346074502 /nfs/dbraw/zinc/07/45/02/346074502.db2.gz JMMCFDATMAPVLF-UHFFFAOYSA-N 0 0 180.211 0.724 10 0 ACAERN Cc1nc(Cn2cc(N)nn2)co1 307495218 346074673 /nfs/dbraw/zinc/07/46/73/346074673.db2.gz MIJOIYNERCFQTG-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)N1CCCO1 307495829 346074699 /nfs/dbraw/zinc/07/46/99/346074699.db2.gz IOTBPPBVVNTDRU-RNFRBKRXSA-N 0 0 170.212 0.742 10 0 ACAERN COC(=O)c1cccnc1NO 307496930 346074876 /nfs/dbraw/zinc/07/48/76/346074876.db2.gz KGVOLWFGYKRIKR-UHFFFAOYSA-N 0 0 168.152 0.669 10 0 ACAERN CC1(C)[C@H]2CN(S(C)(=O)=O)C[C@H]21 307496127 346075062 /nfs/dbraw/zinc/07/50/62/346075062.db2.gz FVTRQZMUCLTJSX-KNVOCYPGSA-N 0 0 189.280 0.534 10 0 ACAERN O=C1CC(=O)N(CCC(F)F)C1 307496653 346075108 /nfs/dbraw/zinc/07/51/08/346075108.db2.gz NPJPLGLMIYCFGK-UHFFFAOYSA-N 0 0 177.150 0.443 10 0 ACAERN Cn1cc(Cl)c(CNC=O)n1 307496263 346075110 /nfs/dbraw/zinc/07/51/10/346075110.db2.gz FXVBUKZHCBSBMZ-UHFFFAOYSA-N 0 0 173.603 0.320 10 0 ACAERN CC1(C)OCc2[nH]c(C=O)nc21 307496639 346075168 /nfs/dbraw/zinc/07/51/68/346075168.db2.gz RVCYOZYVQZYIRO-UHFFFAOYSA-N 0 0 166.180 0.988 10 0 ACAERN COC1CN(C2CCC(=O)CC2)C1 307496627 346075215 /nfs/dbraw/zinc/07/52/15/346075215.db2.gz NNNRCFORQDAWDU-UHFFFAOYSA-N 0 0 183.251 0.829 10 0 ACAERN Cc1nnsc1CNC1COC1 307497080 346075375 /nfs/dbraw/zinc/07/53/75/346075375.db2.gz DCSLBDJXWSZQTF-UHFFFAOYSA-N 0 0 185.252 0.335 10 0 ACAERN O=C1N[C@H](C2CC2)Nc2cccnc21 307497344 346075421 /nfs/dbraw/zinc/07/54/21/346075421.db2.gz GMNJYYCMSWTCBG-SECBINFHSA-N 0 0 189.218 0.973 10 0 ACAERN CNC(=O)N1CCCC[C@H](CO)C1 307497217 346075439 /nfs/dbraw/zinc/07/54/39/346075439.db2.gz GJZWGQQBZGHCET-QMMMGPOBSA-N 0 0 186.255 0.420 10 0 ACAERN O=C1CNCCN1[C@H]1CC12CCCC2 307497565 346075442 /nfs/dbraw/zinc/07/54/42/346075442.db2.gz RZHZSUZTUGWQRG-VIFPVBQESA-N 0 0 194.278 0.751 10 0 ACAERN O[C@H](c1nc[nH]n1)c1ccns1 307497743 346075453 /nfs/dbraw/zinc/07/54/53/346075453.db2.gz KKNWOJHZZCPXDD-YFKPBYRVSA-N 0 0 182.208 0.343 10 0 ACAERN CNC(=O)N1CCCC[C@@H](CO)C1 307497216 346075512 /nfs/dbraw/zinc/07/55/12/346075512.db2.gz GJZWGQQBZGHCET-MRVPVSSYSA-N 0 0 186.255 0.420 10 0 ACAERN O=C1CNCCN1[C@@H]1CC12CCCC2 307497556 346075540 /nfs/dbraw/zinc/07/55/40/346075540.db2.gz RZHZSUZTUGWQRG-SECBINFHSA-N 0 0 194.278 0.751 10 0 ACAERN Nc1cnc(N2CC=CC2)nc1 307497044 346075559 /nfs/dbraw/zinc/07/55/59/346075559.db2.gz CXNYGTDHABLSBS-UHFFFAOYSA-N 0 0 162.196 0.435 10 0 ACAERN O=C1N[C@@H](C2CC2)Nc2cccnc21 307497349 346075563 /nfs/dbraw/zinc/07/55/63/346075563.db2.gz GMNJYYCMSWTCBG-VIFPVBQESA-N 0 0 189.218 0.973 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC1 307498407 346075852 /nfs/dbraw/zinc/07/58/52/346075852.db2.gz KHROAHSYJBNNFF-WDSKDSINSA-N 0 0 125.171 0.485 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1CC1 307498396 346075862 /nfs/dbraw/zinc/07/58/62/346075862.db2.gz KHROAHSYJBNNFF-PHDIDXHHSA-N 0 0 125.171 0.485 10 0 ACAERN N[C@@H](c1cscn1)c1cn[nH]n1 307498858 346075867 /nfs/dbraw/zinc/07/58/67/346075867.db2.gz SUGGSAREJZMSGZ-ZCFIWIBFSA-N 0 0 181.224 0.309 10 0 ACAERN C[C@@H](c1nc(CN)no1)n1ccnc1 307499048 346075880 /nfs/dbraw/zinc/07/58/80/346075880.db2.gz KXUFTRCDMJYBQI-LURJTMIESA-N 0 0 193.210 0.334 10 0 ACAERN C[C@@H]([C@@H]1CCCO1)n1cnc(N)n1 307498935 346075918 /nfs/dbraw/zinc/07/59/18/346075918.db2.gz GYCSJUOCTXXQBE-BQBZGAKWSA-N 0 0 182.227 0.600 10 0 ACAERN Cn1ncnc1C(=O)[C@]1(C)CCCO1 307498447 346075933 /nfs/dbraw/zinc/07/59/33/346075933.db2.gz KKDKMNDEXHENKW-VIFPVBQESA-N 0 0 195.222 0.567 10 0 ACAERN Cc1nnc(-c2n[nH]cc2C)[nH]1 307498543 346075936 /nfs/dbraw/zinc/07/59/36/346075936.db2.gz SMIDLALCACNETA-UHFFFAOYSA-N 0 0 163.184 0.812 10 0 ACAERN C[C@H]([C@@H]1CCCO1)n1cnc(N)n1 307498938 346075945 /nfs/dbraw/zinc/07/59/45/346075945.db2.gz GYCSJUOCTXXQBE-RQJHMYQMSA-N 0 0 182.227 0.600 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N1CC1 307498402 346075974 /nfs/dbraw/zinc/07/59/74/346075974.db2.gz KHROAHSYJBNNFF-RITPCOANSA-N 0 0 125.171 0.485 10 0 ACAERN Cn1ncnc1C(=O)[C@@]1(C)CCCO1 307498445 346076003 /nfs/dbraw/zinc/07/60/03/346076003.db2.gz KKDKMNDEXHENKW-SECBINFHSA-N 0 0 195.222 0.567 10 0 ACAERN C[C@H](c1nc(CN)no1)n1ccnc1 307499058 346076007 /nfs/dbraw/zinc/07/60/07/346076007.db2.gz KXUFTRCDMJYBQI-ZCFIWIBFSA-N 0 0 193.210 0.334 10 0 ACAERN C[C@H]([C@H]1CCCO1)n1cnc(N)n1 307498937 346076012 /nfs/dbraw/zinc/07/60/12/346076012.db2.gz GYCSJUOCTXXQBE-RNFRBKRXSA-N 0 0 182.227 0.600 10 0 ACAERN N[C@H](c1cscn1)c1cn[nH]n1 307498856 346076027 /nfs/dbraw/zinc/07/60/27/346076027.db2.gz SUGGSAREJZMSGZ-LURJTMIESA-N 0 0 181.224 0.309 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N1CC1 307498391 346076074 /nfs/dbraw/zinc/07/60/74/346076074.db2.gz KHROAHSYJBNNFF-NTSWFWBYSA-N 0 0 125.171 0.485 10 0 ACAERN Cn1ncc(C(=O)C(C)(C)F)n1 307498679 346076085 /nfs/dbraw/zinc/07/60/85/346076085.db2.gz PTLPPKHKDJMYAK-UHFFFAOYSA-N 0 0 171.175 0.746 10 0 ACAERN C[C@@H]([C@H]1CCCO1)n1cnc(N)n1 307498936 346076101 /nfs/dbraw/zinc/07/61/01/346076101.db2.gz GYCSJUOCTXXQBE-NKWVEPMBSA-N 0 0 182.227 0.600 10 0 ACAERN CCN1C(=O)N=C(N)[C@]12CC[C@@H]1C[C@@H]12 307499373 346076323 /nfs/dbraw/zinc/07/63/23/346076323.db2.gz LOXSQYYPYZEZFB-MATHAZKKSA-N 0 0 193.250 0.968 10 0 ACAERN Nc1nc(N2C3CCC2CC3)n[nH]1 307499448 346076352 /nfs/dbraw/zinc/07/63/52/346076352.db2.gz LYJCVFDJUWJJIL-UHFFFAOYSA-N 0 0 179.227 0.518 10 0 ACAERN Cn1cc([C@H](N)c2ccns2)cn1 307499433 346076366 /nfs/dbraw/zinc/07/63/66/346076366.db2.gz LWIQVWLWERTBNB-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cc1nc([C@H](N)c2ccn(C)n2)co1 307499211 346076384 /nfs/dbraw/zinc/07/63/84/346076384.db2.gz LBAGZHOCPKLTAP-SECBINFHSA-N 0 0 192.222 0.765 10 0 ACAERN C[C@H]1CSC[C@@]12COC(N)=N2 307499193 346076389 /nfs/dbraw/zinc/07/63/89/346076389.db2.gz LNDSBYXUJITVJW-FSPLSTOPSA-N 0 0 172.253 0.453 10 0 ACAERN NC1=NC(=O)[C@]2(CCC[C@@H]3C[C@@H]32)O1 307499100 346076411 /nfs/dbraw/zinc/07/64/11/346076411.db2.gz QMOACVOJMNMQAK-QIOHGKGESA-N 0 0 180.207 0.417 10 0 ACAERN C[C@@H]1CSC[C@@]12COC(N)=N2 307499197 346076482 /nfs/dbraw/zinc/07/64/82/346076482.db2.gz LNDSBYXUJITVJW-VDTYLAMSSA-N 0 0 172.253 0.453 10 0 ACAERN NC1=NC(=O)[C@]2(CCC[C@H]3C[C@H]32)O1 307499097 346076500 /nfs/dbraw/zinc/07/65/00/346076500.db2.gz QMOACVOJMNMQAK-CCGCGBOQSA-N 0 0 180.207 0.417 10 0 ACAERN CCN1C(=O)N=C(N)[C@]12CC[C@H]1C[C@H]12 307499377 346076506 /nfs/dbraw/zinc/07/65/06/346076506.db2.gz LOXSQYYPYZEZFB-NYNCVSEMSA-N 0 0 193.250 0.968 10 0 ACAERN C[C@@H]1CSC[C@]12COC(N)=N2 307499195 346076538 /nfs/dbraw/zinc/07/65/38/346076538.db2.gz LNDSBYXUJITVJW-IYSWYEEDSA-N 0 0 172.253 0.453 10 0 ACAERN O=C1CCN(C(=O)[C@H]2CCCS2)C1 307499263 346076542 /nfs/dbraw/zinc/07/65/42/346076542.db2.gz LQGWCWHCCRFCHA-MRVPVSSYSA-N 0 0 199.275 0.683 10 0 ACAERN C[C@H]1CSC[C@]12COC(N)=N2 307499191 346076544 /nfs/dbraw/zinc/07/65/44/346076544.db2.gz LNDSBYXUJITVJW-CAHLUQPWSA-N 0 0 172.253 0.453 10 0 ACAERN Cc1nc([C@@H](N)c2ccn(C)n2)co1 307499213 346076562 /nfs/dbraw/zinc/07/65/62/346076562.db2.gz LBAGZHOCPKLTAP-VIFPVBQESA-N 0 0 192.222 0.765 10 0 ACAERN Cn1cc([C@@H](N)c2ccns2)cn1 307499432 346076591 /nfs/dbraw/zinc/07/65/91/346076591.db2.gz LWIQVWLWERTBNB-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN CNc1nccc(Cn2cccn2)n1 307500203 346076934 /nfs/dbraw/zinc/07/69/34/346076934.db2.gz MKABAVBMNBBAAK-UHFFFAOYSA-N 0 0 189.222 0.763 10 0 ACAERN COc1cnn(CC(N)=S)c1 307500452 346076980 /nfs/dbraw/zinc/07/69/80/346076980.db2.gz SKVSQGMTAWLZKI-UHFFFAOYSA-N 0 0 171.225 0.178 10 0 ACAERN Cc1nccc(-c2nc(N)no2)n1 307500015 346077032 /nfs/dbraw/zinc/07/70/32/346077032.db2.gz HNXGJVAVNYUYHA-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CCn1ccnc1CC1(O)CSC1 307499840 346077054 /nfs/dbraw/zinc/07/70/54/346077054.db2.gz LVYGBYPEYQHOBB-UHFFFAOYSA-N 0 0 198.291 0.923 10 0 ACAERN O=C(c1cscn1)c1cn[nH]n1 307500777 346077347 /nfs/dbraw/zinc/07/73/47/346077347.db2.gz UOPOJPMXIZCUNY-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]12CCSC2 307500976 346077369 /nfs/dbraw/zinc/07/73/69/346077369.db2.gz MYBRXLHEAQVEIZ-HTRCEHHLSA-N 0 0 171.265 0.876 10 0 ACAERN C[C@@H]1C(=O)NC[C@]12CCSC2 307500980 346077377 /nfs/dbraw/zinc/07/73/77/346077377.db2.gz MYBRXLHEAQVEIZ-SVRRBLITSA-N 0 0 171.265 0.876 10 0 ACAERN c1cnc(Sc2cn[nH]n2)nc1 307500768 346077381 /nfs/dbraw/zinc/07/73/81/346077381.db2.gz MNWVKLXGHLHNIF-UHFFFAOYSA-N 0 0 179.208 0.746 10 0 ACAERN C[C@H]1C(=O)NC[C@]12CCSC2 307500982 346077418 /nfs/dbraw/zinc/07/74/18/346077418.db2.gz MYBRXLHEAQVEIZ-XPUUQOCRSA-N 0 0 171.265 0.876 10 0 ACAERN C[C@H]1C(=O)NC[C@@]12CCSC2 307500978 346077560 /nfs/dbraw/zinc/07/75/60/346077560.db2.gz MYBRXLHEAQVEIZ-POYBYMJQSA-N 0 0 171.265 0.876 10 0 ACAERN NNC[C@@H]1C[C@@H]2CCCC[C@@H]2O1 307501946 346077901 /nfs/dbraw/zinc/07/79/01/346077901.db2.gz VIQMKAIQTCGZAI-CIUDSAMLSA-N 0 0 170.256 0.797 10 0 ACAERN Cn1ncnc1[C@H](NN)C1CCC1 307501962 346077723 /nfs/dbraw/zinc/07/77/23/346077723.db2.gz VKSBQSIKPKXFCD-SSDOTTSWSA-N 0 0 181.243 0.120 10 0 ACAERN NNC[C@@H]1C[C@H]2CCCC[C@H]2O1 307501953 346077747 /nfs/dbraw/zinc/07/77/47/346077747.db2.gz VIQMKAIQTCGZAI-HRDYMLBCSA-N 0 0 170.256 0.797 10 0 ACAERN CO[C@H](C)[C@H]1CC(=O)N[C@@H]1C 307502391 346077800 /nfs/dbraw/zinc/07/78/00/346077800.db2.gz NQZKYIJYUDRPOK-QYNIQEEDSA-N 0 0 157.213 0.546 10 0 ACAERN Cc1cn(CC[C@@H](C)O)ccc1=O 307502655 346077826 /nfs/dbraw/zinc/07/78/26/346077826.db2.gz VTNQFAGGZCDTGK-SECBINFHSA-N 0 0 181.235 0.928 10 0 ACAERN NNC[C@@H]1C[C@H]2CCCC[C@@H]2O1 307501959 346077866 /nfs/dbraw/zinc/07/78/66/346077866.db2.gz VIQMKAIQTCGZAI-VGMNWLOBSA-N 0 0 170.256 0.797 10 0 ACAERN CO[C@H](C)[C@@H]1CC(=O)N[C@H]1C 307502394 346077888 /nfs/dbraw/zinc/07/78/88/346077888.db2.gz NQZKYIJYUDRPOK-RRKCRQDMSA-N 0 0 157.213 0.546 10 0 ACAERN Cc1cn(CC[C@H](C)O)ccc1=O 307502656 346077898 /nfs/dbraw/zinc/07/78/98/346077898.db2.gz VTNQFAGGZCDTGK-VIFPVBQESA-N 0 0 181.235 0.928 10 0 ACAERN NNC[C@@H]1C[C@@H]2CCCC[C@H]2O1 307501966 346077903 /nfs/dbraw/zinc/07/79/03/346077903.db2.gz VIQMKAIQTCGZAI-XHNCKOQMSA-N 0 0 170.256 0.797 10 0 ACAERN CO[C@H](C)[C@H]1CC(=O)N[C@H]1C 307502396 346077908 /nfs/dbraw/zinc/07/79/08/346077908.db2.gz NQZKYIJYUDRPOK-XVMARJQXSA-N 0 0 157.213 0.546 10 0 ACAERN Cn1ncnc1[C@@H](NN)C1CCC1 307501963 346077940 /nfs/dbraw/zinc/07/79/40/346077940.db2.gz VKSBQSIKPKXFCD-ZETCQYMHSA-N 0 0 181.243 0.120 10 0 ACAERN CO[C@H](C)[C@@H]1CC(=O)N[C@@H]1C 307502388 346077944 /nfs/dbraw/zinc/07/79/44/346077944.db2.gz NQZKYIJYUDRPOK-FSDSQADBSA-N 0 0 157.213 0.546 10 0 ACAERN CC[C@H](O)[C@H](O)c1ccsn1 307528395 346093763 /nfs/dbraw/zinc/09/37/63/346093763.db2.gz GRLSJNYRZBHSBN-NKWVEPMBSA-N 0 0 173.237 0.947 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]1([NH3+])C(=O)[O-] 307503438 346078347 /nfs/dbraw/zinc/07/83/47/346078347.db2.gz OPJPEWHCWINVMM-ZDLURKLDSA-N 0 0 143.186 0.444 10 0 ACAERN CC[C@H](C)C(=O)Nc1cn[nH]n1 307503452 346078262 /nfs/dbraw/zinc/07/82/62/346078262.db2.gz OQRWAMPJPHAMGM-YFKPBYRVSA-N 0 0 168.200 0.789 10 0 ACAERN C[C@H]([C@@H]1CC1(C)C)n1nnnc1N 307503476 346078387 /nfs/dbraw/zinc/07/83/87/346078387.db2.gz OTEBSVCVQQDJIS-RITPCOANSA-N 0 0 181.243 0.862 10 0 ACAERN O=C1CSC(c2ncc[nH]2)=N1 307503239 346078433 /nfs/dbraw/zinc/07/84/33/346078433.db2.gz VYLXXZSYLGQUEY-UHFFFAOYSA-N 0 0 167.193 0.430 10 0 ACAERN CC[C@@H](C)C(=O)Nc1cn[nH]n1 307503451 346078450 /nfs/dbraw/zinc/07/84/50/346078450.db2.gz OQRWAMPJPHAMGM-RXMQYKEDSA-N 0 0 168.200 0.789 10 0 ACAERN C[C@H]([C@H]1CC1(C)C)n1nnnc1N 307503475 346078488 /nfs/dbraw/zinc/07/84/88/346078488.db2.gz OTEBSVCVQQDJIS-PHDIDXHHSA-N 0 0 181.243 0.862 10 0 ACAERN C[C@@H]1C[N@H+](C)CC[C@H]1[C@@H](F)C(=O)[O-] 307504470 346078824 /nfs/dbraw/zinc/07/88/24/346078824.db2.gz WSGYQWUPKKWOBD-BWZBUEFSSA-N 0 0 189.230 0.997 10 0 ACAERN C[C@@H]1C[N@H+](C)CC[C@@H]1[C@@H](F)C(=O)[O-] 307504473 346078975 /nfs/dbraw/zinc/07/89/75/346078975.db2.gz WSGYQWUPKKWOBD-GJMOJQLCSA-N 0 0 189.230 0.997 10 0 ACAERN O=C1CC(=O)N(CCCF)C1 307504007 346079035 /nfs/dbraw/zinc/07/90/35/346079035.db2.gz PIDXEUXTFJBHLN-UHFFFAOYSA-N 0 0 159.160 0.147 10 0 ACAERN C[C@H]1[C@H](C)CCN1c1n[nH]c(N)n1 307504858 346079367 /nfs/dbraw/zinc/07/93/67/346079367.db2.gz KRFBDZBRAOZVRT-RITPCOANSA-N 0 0 181.243 0.622 10 0 ACAERN C[C@@]1(O)CCC[C@H]1C(N)=S 307505243 346079424 /nfs/dbraw/zinc/07/94/24/346079424.db2.gz QCZDWDPZMIRGEG-CAHLUQPWSA-N 0 0 159.254 0.824 10 0 ACAERN CC1(C)OCC[C@@H]1n1cc[nH]c1=O 307504583 346079425 /nfs/dbraw/zinc/07/94/25/346079425.db2.gz PTDFLHCQIPQBAI-ZETCQYMHSA-N 0 0 182.223 0.916 10 0 ACAERN NNCc1ncccc1Cl 307504783 346079427 /nfs/dbraw/zinc/07/94/27/346079427.db2.gz XAQMSHDBUZIYPA-UHFFFAOYSA-N 0 0 157.604 0.698 10 0 ACAERN Cc1cc(C(=O)NC(N)=O)cs1 307504683 346079461 /nfs/dbraw/zinc/07/94/61/346079461.db2.gz WWVMHNDKOAQIBT-UHFFFAOYSA-N 0 0 184.220 0.865 10 0 ACAERN C[C@@H]1CCN(c2n[nH]c(N)n2)[C@@H]1C 307504855 346079462 /nfs/dbraw/zinc/07/94/62/346079462.db2.gz KRFBDZBRAOZVRT-PHDIDXHHSA-N 0 0 181.243 0.622 10 0 ACAERN C[C@]1(O)CCC[C@@H]1C(N)=S 307505251 346079478 /nfs/dbraw/zinc/07/94/78/346079478.db2.gz QCZDWDPZMIRGEG-VDTYLAMSSA-N 0 0 159.254 0.824 10 0 ACAERN Cn1cnc(Cn2nccc2N)c1 307504575 346079480 /nfs/dbraw/zinc/07/94/80/346079480.db2.gz PRNPTRMWZCVJEL-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN Cc1cc(C2=NCC(=O)N2)cs1 307505177 346079484 /nfs/dbraw/zinc/07/94/84/346079484.db2.gz KXLFMMGPYKVPLJ-UHFFFAOYSA-N 0 0 180.232 0.933 10 0 ACAERN C[C@H]1CCN(c2n[nH]c(N)n2)[C@@H]1C 307504852 346079496 /nfs/dbraw/zinc/07/94/96/346079496.db2.gz KRFBDZBRAOZVRT-NTSWFWBYSA-N 0 0 181.243 0.622 10 0 ACAERN C[C@]1(O)CCC[C@H]1C(N)=S 307505246 346079511 /nfs/dbraw/zinc/07/95/11/346079511.db2.gz QCZDWDPZMIRGEG-FSPLSTOPSA-N 0 0 159.254 0.824 10 0 ACAERN CC1(C)OCC[C@H]1n1cc[nH]c1=O 307504582 346079530 /nfs/dbraw/zinc/07/95/30/346079530.db2.gz PTDFLHCQIPQBAI-SSDOTTSWSA-N 0 0 182.223 0.916 10 0 ACAERN C[C@@]1(O)CCC[C@@H]1C(N)=S 307505248 346079549 /nfs/dbraw/zinc/07/95/49/346079549.db2.gz QCZDWDPZMIRGEG-IYSWYEEDSA-N 0 0 159.254 0.824 10 0 ACAERN COC1CC(Nc2nnc(C)o2)C1 307505816 346080067 /nfs/dbraw/zinc/08/00/67/346080067.db2.gz XNGKPXBNDSGJNC-UHFFFAOYSA-N 0 0 183.211 0.967 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)c1nnn(C)n1 307506846 346080302 /nfs/dbraw/zinc/08/03/02/346080302.db2.gz YWNPRUNYGJGIIJ-RFZPGFLSSA-N 0 0 166.184 0.049 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)c1nnn(C)n1 307506848 346080309 /nfs/dbraw/zinc/08/03/09/346080309.db2.gz YWNPRUNYGJGIIJ-WHFBIAKZSA-N 0 0 166.184 0.049 10 0 ACAERN CC(=O)N[C@@H](C)C(F)F 307506703 346080311 /nfs/dbraw/zinc/08/03/11/346080311.db2.gz LXFZONGTUDPSTA-VKHMYHEASA-N 0 0 137.129 0.776 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)c1nnn(C)n1 307506847 346080324 /nfs/dbraw/zinc/08/03/24/346080324.db2.gz YWNPRUNYGJGIIJ-UHNVWZDZSA-N 0 0 166.184 0.049 10 0 ACAERN NC(=S)c1ccnc(N2CCC2)n1 307506727 346080326 /nfs/dbraw/zinc/08/03/26/346080326.db2.gz MABINAZZUCBCAT-UHFFFAOYSA-N 0 0 194.263 0.321 10 0 ACAERN [NH3+][C@@H](CC(F)(F)F)c1n[nH]c(=O)[n-]1 307507155 346080359 /nfs/dbraw/zinc/08/03/59/346080359.db2.gz YZWNHAXGTGGFDX-REOHCLBHSA-N 0 0 196.132 0.050 10 0 ACAERN Cc1cocc1[C@H](O)Cn1cncn1 307507108 346080413 /nfs/dbraw/zinc/08/04/13/346080413.db2.gz MJESSZKXALIZSY-SECBINFHSA-N 0 0 193.206 0.913 10 0 ACAERN C[C@H]1C[C@H]1C(=O)c1nnn(C)n1 307506845 346080429 /nfs/dbraw/zinc/08/04/29/346080429.db2.gz YWNPRUNYGJGIIJ-CRCLSJGQSA-N 0 0 166.184 0.049 10 0 ACAERN CNC(=S)N1CCC[C@H]2C[C@H]21 307506564 346080433 /nfs/dbraw/zinc/08/04/33/346080433.db2.gz LTIGUMMUHMHVIM-NKWVEPMBSA-N 0 0 170.281 0.975 10 0 ACAERN Cc1cocc1[C@@H](O)Cn1cncn1 307507109 346080478 /nfs/dbraw/zinc/08/04/78/346080478.db2.gz MJESSZKXALIZSY-VIFPVBQESA-N 0 0 193.206 0.913 10 0 ACAERN CNc1nc(-c2nc[nH]n2)cs1 307507721 346080809 /nfs/dbraw/zinc/08/08/09/346080809.db2.gz MXTQQUGDKWULQF-UHFFFAOYSA-N 0 0 181.224 0.970 10 0 ACAERN CSCC(=O)NCCCF 307507788 346080876 /nfs/dbraw/zinc/08/08/76/346080876.db2.gz ZTZXCUDDBMRBTA-UHFFFAOYSA-N 0 0 165.233 0.825 10 0 ACAERN C[C@@H]1C[C@H](Nc2n[nH]c(N)n2)CS1 307507580 346080897 /nfs/dbraw/zinc/08/08/97/346080897.db2.gz STFVNZBSHXAYKA-UHNVWZDZSA-N 0 0 199.283 0.693 10 0 ACAERN C[C@@H]1C[C@@H](Nc2n[nH]c(N)n2)CS1 307507579 346080907 /nfs/dbraw/zinc/08/09/07/346080907.db2.gz STFVNZBSHXAYKA-RFZPGFLSSA-N 0 0 199.283 0.693 10 0 ACAERN CCNc1nc(N)nc(C2CC2)n1 307507617 346080955 /nfs/dbraw/zinc/08/09/55/346080955.db2.gz SZBGQYSMNAWIFY-UHFFFAOYSA-N 0 0 179.227 0.763 10 0 ACAERN Cc1cocc1[C@H](N)c1nc[nH]n1 307507613 346080977 /nfs/dbraw/zinc/08/09/77/346080977.db2.gz SWCKLKDJESFXDF-ZETCQYMHSA-N 0 0 178.195 0.754 10 0 ACAERN C[C@H]1C[C@H](Nc2n[nH]c(N)n2)CS1 307507581 346081033 /nfs/dbraw/zinc/08/10/33/346081033.db2.gz STFVNZBSHXAYKA-WHFBIAKZSA-N 0 0 199.283 0.693 10 0 ACAERN O=c1cnccn1C[C@@H]1CCCCO1 307508140 346081044 /nfs/dbraw/zinc/08/10/44/346081044.db2.gz ACLBHYPJTRRNFU-VIFPVBQESA-N 0 0 194.234 0.812 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)Cc1cc[nH]n1 307508341 346081268 /nfs/dbraw/zinc/08/12/68/346081268.db2.gz AIUMDFZVYQQOOP-XPUUQOCRSA-N 0 0 179.223 0.477 10 0 ACAERN CNC(=O)C=C(C)NC1CC1 307508836 346081507 /nfs/dbraw/zinc/08/15/07/346081507.db2.gz JMRCBYPNQKERFN-WAYWQWQTSA-N 0 0 154.213 0.388 10 0 ACAERN CC(=O)CNC(=O)C1(C)CC1 307508334 346081509 /nfs/dbraw/zinc/08/15/09/346081509.db2.gz AIHLZWDCBRQZJL-UHFFFAOYSA-N 0 0 155.197 0.492 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)Cc1cc[nH]n1 307508339 346081533 /nfs/dbraw/zinc/08/15/33/346081533.db2.gz AIUMDFZVYQQOOP-POYBYMJQSA-N 0 0 179.223 0.477 10 0 ACAERN Cn1cnnc1C(C)(F)F 307508640 346081571 /nfs/dbraw/zinc/08/15/71/346081571.db2.gz JHVKPHWRVLZJHF-UHFFFAOYSA-N 0 0 147.128 0.927 10 0 ACAERN Cc1ccoc1[C@@H](N)c1cnn(C)n1 307509022 346081890 /nfs/dbraw/zinc/08/18/90/346081890.db2.gz BZUICVXVPIYPIG-QMMMGPOBSA-N 0 0 192.222 0.765 10 0 ACAERN CNC(=O)Nc1ccc(=O)n(C)c1 307509515 346081952 /nfs/dbraw/zinc/08/19/52/346081952.db2.gz JTBXNPAKVOWGAW-UHFFFAOYSA-N 0 0 181.195 0.137 10 0 ACAERN Cc1cocc1/C=C(/[NH3+])C(=O)[O-] 307509122 346082062 /nfs/dbraw/zinc/08/20/62/346082062.db2.gz UXGVQGNJBUNTSS-FARCUNLSSA-N 0 0 167.164 0.972 10 0 ACAERN C[C@@H]1C[C@@H](O)C[N@H+](CCC(=O)[O-])C1 307509046 346082076 /nfs/dbraw/zinc/08/20/76/346082076.db2.gz SILLKNWHEORENI-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@H]1C[C@H](O)C[N@H+](CCC(=O)[O-])C1 307509049 346082086 /nfs/dbraw/zinc/08/20/86/346082086.db2.gz SILLKNWHEORENI-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN O=c1[nH]cc(CNc2nccs2)[nH]1 307510604 346082263 /nfs/dbraw/zinc/08/22/63/346082263.db2.gz OOBZCLDIELOMHH-UHFFFAOYSA-N 0 0 196.235 0.772 10 0 ACAERN CC[C@H]1OCCC[C@@H]1C(=O)NC 307510635 346082295 /nfs/dbraw/zinc/08/22/95/346082295.db2.gz KTDCDSUSBPCLHB-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN C[S@](=O)N1CCc2c(N)cccc21 307510336 346082354 /nfs/dbraw/zinc/08/23/54/346082354.db2.gz OIROBQNRSMMMPA-ZDUSSCGKSA-N 0 0 196.275 0.925 10 0 ACAERN C[S@@](=O)N1CCc2c(N)cccc21 307510333 346082369 /nfs/dbraw/zinc/08/23/69/346082369.db2.gz OIROBQNRSMMMPA-CYBMUJFWSA-N 0 0 196.275 0.925 10 0 ACAERN CNC(=S)Nc1cnc(OC)nc1 307510672 346082402 /nfs/dbraw/zinc/08/24/02/346082402.db2.gz OQFRFLOWAOVHQT-UHFFFAOYSA-N 0 0 198.251 0.401 10 0 ACAERN CC[C@H]1OCCC[C@H]1C(=O)NC 307510633 346082487 /nfs/dbraw/zinc/08/24/87/346082487.db2.gz KTDCDSUSBPCLHB-HTQZYQBOSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H]1SCC[C@H]1NC#N 307510864 346082517 /nfs/dbraw/zinc/08/25/17/346082517.db2.gz LAOJVCMPZUCYCO-NTSWFWBYSA-N 0 0 142.227 0.951 10 0 ACAERN C[C@@H]1SCC[C@@H]1NC#N 307510870 346082529 /nfs/dbraw/zinc/08/25/29/346082529.db2.gz LAOJVCMPZUCYCO-WDSKDSINSA-N 0 0 142.227 0.951 10 0 ACAERN CNC(=O)N1CCC[C@H](O)CC1 307510348 346082581 /nfs/dbraw/zinc/08/25/81/346082581.db2.gz BNWMWWZJDGGRDA-ZETCQYMHSA-N 0 0 172.228 0.173 10 0 ACAERN C[C@H]1SCC[C@@H]1NC#N 307510868 346082610 /nfs/dbraw/zinc/08/26/10/346082610.db2.gz LAOJVCMPZUCYCO-RITPCOANSA-N 0 0 142.227 0.951 10 0 ACAERN C[C@H]1SCC[C@H]1NC#N 307510866 346082627 /nfs/dbraw/zinc/08/26/27/346082627.db2.gz LAOJVCMPZUCYCO-PHDIDXHHSA-N 0 0 142.227 0.951 10 0 ACAERN CNC(=O)N1CCC[C@@H](O)CC1 307510344 346082629 /nfs/dbraw/zinc/08/26/29/346082629.db2.gz BNWMWWZJDGGRDA-SSDOTTSWSA-N 0 0 172.228 0.173 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]12CC(=O)N2 307537966 346099282 /nfs/dbraw/zinc/09/92/82/346099282.db2.gz PCJQABCUNRAWJJ-GKROBHDKSA-N 0 0 155.197 0.442 10 0 ACAERN CCNC(=O)N1CC[C@H](O)C[C@H]1C 307511634 346082923 /nfs/dbraw/zinc/08/29/23/346082923.db2.gz DKBIFPIXNNLBAC-SFYZADRCSA-N 0 0 186.255 0.561 10 0 ACAERN Cc1ccnc(C)c1NN 307511236 346082931 /nfs/dbraw/zinc/08/29/31/346082931.db2.gz WUCZCKIPUUQCON-UHFFFAOYSA-N 0 0 137.186 0.984 10 0 ACAERN CCNC(=O)N1CC[C@@H](O)C[C@@H]1C 307511631 346082954 /nfs/dbraw/zinc/08/29/54/346082954.db2.gz DKBIFPIXNNLBAC-JGVFFNPUSA-N 0 0 186.255 0.561 10 0 ACAERN C[C@H]1C[C@H](n2nnnc2N)CS1 307511750 346082978 /nfs/dbraw/zinc/08/29/78/346082978.db2.gz XJKLXTAOMSSPPA-WHFBIAKZSA-N 0 0 185.256 0.322 10 0 ACAERN C[C@@H]1C[C@H](n2nnnc2N)CS1 307511749 346083002 /nfs/dbraw/zinc/08/30/02/346083002.db2.gz XJKLXTAOMSSPPA-UHNVWZDZSA-N 0 0 185.256 0.322 10 0 ACAERN COc1ccc(N)nc1F 307511403 346083004 /nfs/dbraw/zinc/08/30/04/346083004.db2.gz OYWLYVCXHRCLRB-UHFFFAOYSA-N 0 0 142.133 0.812 10 0 ACAERN CC1CCC2(CC1)NC(=O)CN2C 307511351 346083017 /nfs/dbraw/zinc/08/30/17/346083017.db2.gz LKXLMNNJTQVLOH-UHFFFAOYSA-N 0 0 182.267 0.954 10 0 ACAERN Cc1c[nH]nc1-c1nnc(CN)o1 307511272 346083118 /nfs/dbraw/zinc/08/31/18/346083118.db2.gz WWPJMARGBRMFTI-UHFFFAOYSA-N 0 0 179.183 0.227 10 0 ACAERN C[C@H]1C[C@@H](n2nnnc2N)CS1 307511747 346083135 /nfs/dbraw/zinc/08/31/35/346083135.db2.gz XJKLXTAOMSSPPA-CRCLSJGQSA-N 0 0 185.256 0.322 10 0 ACAERN O=C([O-])C[NH2+][C@H]1C[C@@H]2C[C@@H]2C1 307512278 346083410 /nfs/dbraw/zinc/08/34/10/346083410.db2.gz DTIBOPDKMJHFLN-KVSKUHBBSA-N 0 0 155.197 0.459 10 0 ACAERN CC1(C)CC(N2CCC(=O)C2=O)C1 307512151 346083424 /nfs/dbraw/zinc/08/34/24/346083424.db2.gz CMPMLXOBDIXVNV-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN CNC(=O)[C@H](CO)C(C)(C)C 307512305 346083630 /nfs/dbraw/zinc/08/36/30/346083630.db2.gz MIXJOSOGRBOHDH-LURJTMIESA-N 0 0 159.229 0.387 10 0 ACAERN CNC(=O)[C@@H](CO)C(C)(C)C 307512306 346083634 /nfs/dbraw/zinc/08/36/34/346083634.db2.gz MIXJOSOGRBOHDH-ZCFIWIBFSA-N 0 0 159.229 0.387 10 0 ACAERN Nc1cc(F)c(F)cc1NCCO 307512514 346083663 /nfs/dbraw/zinc/08/36/63/346083663.db2.gz FAXAAGACZPTKPN-UHFFFAOYSA-N 0 0 188.177 0.951 10 0 ACAERN C[C@]1(CN2CCC(=O)C2)CCOC1 307512806 346083852 /nfs/dbraw/zinc/08/38/52/346083852.db2.gz YMAYKYOBHWHIGK-SNVBAGLBSA-N 0 0 183.251 0.688 10 0 ACAERN COCC(=O)N1CC[C@@H]1C 307513342 346083915 /nfs/dbraw/zinc/08/39/15/346083915.db2.gz FPLNWWONUQZCLB-LURJTMIESA-N 0 0 143.186 0.254 10 0 ACAERN COCC(=O)N1CC[C@H]1C 307513346 346083925 /nfs/dbraw/zinc/08/39/25/346083925.db2.gz FPLNWWONUQZCLB-ZCFIWIBFSA-N 0 0 143.186 0.254 10 0 ACAERN Oc1c[nH]c(CN2CCC2)n1 307513226 346083979 /nfs/dbraw/zinc/08/39/79/346083979.db2.gz YRJUHZOHXRHROH-UHFFFAOYSA-N 0 0 153.185 0.321 10 0 ACAERN Cc1nc(NC(=O)CC(N)=O)cs1 307512667 346084009 /nfs/dbraw/zinc/08/40/09/346084009.db2.gz MWWRKUFGNOCUBA-UHFFFAOYSA-N 0 0 199.235 0.265 10 0 ACAERN C[C@@]1(CN2CCC(=O)C2)CCOC1 307512805 346084141 /nfs/dbraw/zinc/08/41/41/346084141.db2.gz YMAYKYOBHWHIGK-JTQLQIEISA-N 0 0 183.251 0.688 10 0 ACAERN NC(=O)c1cc(-c2ccoc2)n[nH]1 307513386 346084183 /nfs/dbraw/zinc/08/41/83/346084183.db2.gz FQKSCYKSTWVPCI-UHFFFAOYSA-N 0 0 177.163 0.769 10 0 ACAERN C[C@H]1NC(=O)N([C@@H]2CC[C@H]2C)C1=O 307514389 346084505 /nfs/dbraw/zinc/08/45/05/346084505.db2.gz SUCZVNMBVIUPPI-FSDSQADBSA-N 0 0 182.223 0.725 10 0 ACAERN CC(C)(C)C(=O)C[C@H]1COC[C@@H]1O 307514203 346084495 /nfs/dbraw/zinc/08/44/95/346084495.db2.gz GGFBSNNWVFUNFU-YUMQZZPRSA-N 0 0 186.251 0.999 10 0 ACAERN O[C@@H]1COC[C@H]1Sc1ncc[nH]1 307514113 346084508 /nfs/dbraw/zinc/08/45/08/346084508.db2.gz RDDGAETUMLOJRZ-PHDIDXHHSA-N 0 0 186.236 0.262 10 0 ACAERN C[C@H]1CC[C@H]1N1C(=O)N[C@H](C)C1=O 307514397 346084511 /nfs/dbraw/zinc/08/45/11/346084511.db2.gz SUCZVNMBVIUPPI-RRKCRQDMSA-N 0 0 182.223 0.725 10 0 ACAERN CC(C)(C)C(=O)C[C@@H]1COC[C@H]1O 307514187 346084513 /nfs/dbraw/zinc/08/45/13/346084513.db2.gz GGFBSNNWVFUNFU-HTQZYQBOSA-N 0 0 186.251 0.999 10 0 ACAERN C[C@H]1CC[C@@H]1N1C(=O)N[C@H](C)C1=O 307514404 346084580 /nfs/dbraw/zinc/08/45/80/346084580.db2.gz SUCZVNMBVIUPPI-XVMARJQXSA-N 0 0 182.223 0.725 10 0 ACAERN CC(C)C1(N2CC(=O)NC2=O)CC1 307513947 346084589 /nfs/dbraw/zinc/08/45/89/346084589.db2.gz QWVSOGRYEMUZHU-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN CNc1nnc([S@](C)=O)s1 307514401 346084617 /nfs/dbraw/zinc/08/46/17/346084617.db2.gz OJQQIQAPMMOTIS-JTQLQIEISA-N 0 0 177.254 0.317 10 0 ACAERN O[C@@H]1COC[C@@H]1Sc1ncc[nH]1 307514115 346084648 /nfs/dbraw/zinc/08/46/48/346084648.db2.gz RDDGAETUMLOJRZ-RITPCOANSA-N 0 0 186.236 0.262 10 0 ACAERN CC(C)(C)C(=O)C[C@H]1COC[C@H]1O 307514193 346084649 /nfs/dbraw/zinc/08/46/49/346084649.db2.gz GGFBSNNWVFUNFU-JGVFFNPUSA-N 0 0 186.251 0.999 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1CCOC1 307514503 346084651 /nfs/dbraw/zinc/08/46/51/346084651.db2.gz OSXPVEPYPRKORC-RNJXMRFFSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CCOC1 307514502 346084669 /nfs/dbraw/zinc/08/46/69/346084669.db2.gz OSXPVEPYPRKORC-FXQIFTODSA-N 0 0 169.224 0.548 10 0 ACAERN CC1(C)CN(Cc2nnc(N)s2)C1 307514333 346084674 /nfs/dbraw/zinc/08/46/74/346084674.db2.gz CRRQZVWVVLMMOM-UHFFFAOYSA-N 0 0 198.295 0.962 10 0 ACAERN C[C@H]1NC(=O)N([C@H]2CC[C@H]2C)C1=O 307514390 346084700 /nfs/dbraw/zinc/08/47/00/346084700.db2.gz SUCZVNMBVIUPPI-QYNIQEEDSA-N 0 0 182.223 0.725 10 0 ACAERN CC(C)(C)C(=O)C[C@@H]1COC[C@@H]1O 307514198 346084711 /nfs/dbraw/zinc/08/47/11/346084711.db2.gz GGFBSNNWVFUNFU-SFYZADRCSA-N 0 0 186.251 0.999 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)C[C@@H]2C(N)=O 307515161 346085113 /nfs/dbraw/zinc/08/51/13/346085113.db2.gz UKDNYAUZKBIEDJ-BHNWBGBOSA-N 0 0 169.224 0.677 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)C[C@H]2C(N)=O 307515166 346085166 /nfs/dbraw/zinc/08/51/66/346085166.db2.gz UKDNYAUZKBIEDJ-FJXKBIBVSA-N 0 0 169.224 0.677 10 0 ACAERN C[C@H]1NC(=O)N(CC(F)F)C1=O 307514972 346085186 /nfs/dbraw/zinc/08/51/86/346085186.db2.gz PCUBAZFQDWUYMS-GSVOUGTGSA-N 0 0 178.138 0.192 10 0 ACAERN C=CC(=O)NCc1[nH]cnc1C 307515419 346085664 /nfs/dbraw/zinc/08/56/64/346085664.db2.gz MQVBRJZHDJOPNG-UHFFFAOYSA-N 0 0 165.196 0.520 10 0 ACAERN Cc1nc[nH]c1CNC#N 307515484 346085724 /nfs/dbraw/zinc/08/57/24/346085724.db2.gz MVLIENWYEMLJBH-UHFFFAOYSA-N 0 0 136.158 0.289 10 0 ACAERN Cc1coc(NCc2cnn(C)n2)n1 307515425 346085814 /nfs/dbraw/zinc/08/58/14/346085814.db2.gz MRSBUPCVKCNSOE-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN CC1(C)COCN1C(=O)NC1CC1 307515312 346085824 /nfs/dbraw/zinc/08/58/24/346085824.db2.gz RXSFCOMWHWFMNC-UHFFFAOYSA-N 0 0 184.239 0.927 10 0 ACAERN O=C1[C@@H]2CCCC2=NN1[C@H]1CCOC1 307516662 346086071 /nfs/dbraw/zinc/08/60/71/346086071.db2.gz HKBLAUMLXZGBDT-JGVFFNPUSA-N 0 0 194.234 0.774 10 0 ACAERN O=C1[C@H]2CCCC2=NN1[C@@H]1CCOC1 307516663 346086112 /nfs/dbraw/zinc/08/61/12/346086112.db2.gz HKBLAUMLXZGBDT-SFYZADRCSA-N 0 0 194.234 0.774 10 0 ACAERN O=C(NC1CCOCC1)[C@@H]1CCO1 307516644 346086123 /nfs/dbraw/zinc/08/61/23/346086123.db2.gz HFBYVYJOGYMGSG-QMMMGPOBSA-N 0 0 185.223 0.071 10 0 ACAERN O=C1[C@H]2CCCC2=NN1[C@H]1CCOC1 307516664 346086174 /nfs/dbraw/zinc/08/61/74/346086174.db2.gz HKBLAUMLXZGBDT-YUMQZZPRSA-N 0 0 194.234 0.774 10 0 ACAERN Nc1n[nH]cc1C(=O)N1CC=CC1 307516161 346086209 /nfs/dbraw/zinc/08/62/09/346086209.db2.gz HFTWGPLHYDNAPK-UHFFFAOYSA-N 0 0 178.195 0.004 10 0 ACAERN O=c1cncc(N2CCCC2)[nH]1 307516383 346086218 /nfs/dbraw/zinc/08/62/18/346086218.db2.gz GPYYVRQUDIVNKH-UHFFFAOYSA-N 0 0 165.196 0.782 10 0 ACAERN O=C(c1cn[nH]c1)N1CCSC1 307516614 346086287 /nfs/dbraw/zinc/08/62/87/346086287.db2.gz HBLBZLVGRMBERR-UHFFFAOYSA-N 0 0 183.236 0.556 10 0 ACAERN C[C@H](O)c1cnnn1Cc1cn[nH]c1 307516623 346086305 /nfs/dbraw/zinc/08/63/05/346086305.db2.gz HDTIDSGZHNINHT-LURJTMIESA-N 0 0 193.210 0.103 10 0 ACAERN O=C(NC1CCOCC1)[C@H]1CCO1 307516643 346086314 /nfs/dbraw/zinc/08/63/14/346086314.db2.gz HFBYVYJOGYMGSG-MRVPVSSYSA-N 0 0 185.223 0.071 10 0 ACAERN Cn1ncnc1C(=O)[C@H]1CCCS1 307517421 346086591 /nfs/dbraw/zinc/08/65/91/346086591.db2.gz JCSYIDSMXQHCIC-ZCFIWIBFSA-N 0 0 197.263 0.893 10 0 ACAERN CN(CC(F)(F)F)[C@@H]1COC[C@@H]1O 307517442 346086593 /nfs/dbraw/zinc/08/65/93/346086593.db2.gz JFXXSWPEBMIYKF-RITPCOANSA-N 0 0 199.172 0.240 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1c1csnn1 307516798 346086617 /nfs/dbraw/zinc/08/66/17/346086617.db2.gz HSRXGCJUZYRDRW-BYPYZUCNSA-N 0 0 197.223 0.002 10 0 ACAERN CN(CC(F)(F)F)[C@H]1COC[C@@H]1O 307517444 346086644 /nfs/dbraw/zinc/08/66/44/346086644.db2.gz JFXXSWPEBMIYKF-WDSKDSINSA-N 0 0 199.172 0.240 10 0 ACAERN CN(CC(F)(F)F)[C@H]1COC[C@H]1O 307517440 346086674 /nfs/dbraw/zinc/08/66/74/346086674.db2.gz JFXXSWPEBMIYKF-NTSWFWBYSA-N 0 0 199.172 0.240 10 0 ACAERN C[C@H]1CC[C@@]12C(N)=NC(=O)N2C 307517413 346086695 /nfs/dbraw/zinc/08/66/95/346086695.db2.gz JCKQCEBBOSJZAM-XNCJUZBTSA-N 0 0 167.212 0.578 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1c1csnn1 307516799 346086722 /nfs/dbraw/zinc/08/67/22/346086722.db2.gz HSRXGCJUZYRDRW-SCSAIBSYSA-N 0 0 197.223 0.002 10 0 ACAERN C[C@H]1CC[C@]12C(N)=NC(=O)N2C 307517417 346086738 /nfs/dbraw/zinc/08/67/38/346086738.db2.gz JCKQCEBBOSJZAM-YLWLKBPMSA-N 0 0 167.212 0.578 10 0 ACAERN O=C(CO)Nc1c(O)cccc1F 307516780 346086754 /nfs/dbraw/zinc/08/67/54/346086754.db2.gz HNLHGUAJMNJXOE-UHFFFAOYSA-N 0 0 185.154 0.462 10 0 ACAERN C[C@@H]1C[C@@H]1N1C(=O)NC2(CC2)C1=O 307516829 346086775 /nfs/dbraw/zinc/08/67/75/346086775.db2.gz SWVFGTZHCPTEBP-RITPCOANSA-N 0 0 180.207 0.479 10 0 ACAERN C[C@H]1C[C@H]1N1C(=O)NC2(CC2)C1=O 307516827 346086800 /nfs/dbraw/zinc/08/68/00/346086800.db2.gz SWVFGTZHCPTEBP-NTSWFWBYSA-N 0 0 180.207 0.479 10 0 ACAERN C[C@H]1C[C@@H]1N1C(=O)NC2(CC2)C1=O 307516830 346086822 /nfs/dbraw/zinc/08/68/22/346086822.db2.gz SWVFGTZHCPTEBP-WDSKDSINSA-N 0 0 180.207 0.479 10 0 ACAERN CNC(=O)c1noc(C2CC2)n1 307517153 346086830 /nfs/dbraw/zinc/08/68/30/346086830.db2.gz WXVYUWSEZOONRX-UHFFFAOYSA-N 0 0 167.168 0.307 10 0 ACAERN Cn1ncnc1C(=O)[C@@H]1CCCS1 307517419 346086864 /nfs/dbraw/zinc/08/68/64/346086864.db2.gz JCSYIDSMXQHCIC-LURJTMIESA-N 0 0 197.263 0.893 10 0 ACAERN C[C@@H]1C[C@H]1N1C(=O)NC2(CC2)C1=O 307516828 346086865 /nfs/dbraw/zinc/08/68/65/346086865.db2.gz SWVFGTZHCPTEBP-PHDIDXHHSA-N 0 0 180.207 0.479 10 0 ACAERN C[C@@H]1CC[C@@]12C(N)=NC(=O)N2C 307517415 346086867 /nfs/dbraw/zinc/08/68/67/346086867.db2.gz JCKQCEBBOSJZAM-XRGYYRRGSA-N 0 0 167.212 0.578 10 0 ACAERN C/C=C/C(=O)N1Cc2c[nH]nc2C1 307517471 346087268 /nfs/dbraw/zinc/08/72/68/346087268.db2.gz JLKGTYCERLHGER-NSCUHMNNSA-N 0 0 177.207 0.828 10 0 ACAERN C[C@H]1CCCC[C@]12NC(=O)CN2C 307518076 346087343 /nfs/dbraw/zinc/08/73/43/346087343.db2.gz KONHKEKWOBLBMO-WCBMZHEXSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@H]1CCCC[C@@]12NC(=O)CN2C 307518187 346087379 /nfs/dbraw/zinc/08/73/79/346087379.db2.gz KONHKEKWOBLBMO-WPRPVWTQSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@@H]1CCCC[C@@]12NC(=O)CN2C 307518072 346087441 /nfs/dbraw/zinc/08/74/41/346087441.db2.gz KONHKEKWOBLBMO-SCZZXKLOSA-N 0 0 182.267 0.954 10 0 ACAERN C[C@@H]1CCCC[C@]12NC(=O)CN2C 307518068 346087458 /nfs/dbraw/zinc/08/74/58/346087458.db2.gz KONHKEKWOBLBMO-PSASIEDQSA-N 0 0 182.267 0.954 10 0 ACAERN CSCCC(=O)NCCF 307518859 346088016 /nfs/dbraw/zinc/08/80/16/346088016.db2.gz ZIESDBKSDSYPMP-UHFFFAOYSA-N 0 0 165.233 0.825 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1N1CCNCC1=O 307519714 346088167 /nfs/dbraw/zinc/08/81/67/346088167.db2.gz WROYWKDIXUHJEJ-HRDYMLBCSA-N 0 0 182.267 0.463 10 0 ACAERN C[C@@H]1C[C@H](N2CCNCC2=O)[C@@H]1C 307519705 346088212 /nfs/dbraw/zinc/08/82/12/346088212.db2.gz WROYWKDIXUHJEJ-HLTSFMKQSA-N 0 0 182.267 0.463 10 0 ACAERN C[C@]1(NC(=O)[C@H]2CCO2)CCOC1 307519737 346088302 /nfs/dbraw/zinc/08/83/02/346088302.db2.gz OHKHIFMEXWGJEO-APPZFPTMSA-N 0 0 185.223 0.071 10 0 ACAERN CN[C@H](c1ncnn1C)C(F)F 307519886 346088413 /nfs/dbraw/zinc/08/84/13/346088413.db2.gz ORKRTSFUSNILST-BYPYZUCNSA-N 0 0 176.170 0.341 10 0 ACAERN CN[C@@H](c1ncnn1C)C(F)F 307519887 346088436 /nfs/dbraw/zinc/08/84/36/346088436.db2.gz ORKRTSFUSNILST-SCSAIBSYSA-N 0 0 176.170 0.341 10 0 ACAERN C[C@@H]1C[C@@H](N2CCNCC2=O)[C@@H]1C 307519722 346088458 /nfs/dbraw/zinc/08/84/58/346088458.db2.gz WROYWKDIXUHJEJ-IWSPIJDZSA-N 0 0 182.267 0.463 10 0 ACAERN CCC1(CNC=O)COC1 307519371 346088487 /nfs/dbraw/zinc/08/84/87/346088487.db2.gz WFUSYLPEVVEFET-UHFFFAOYSA-N 0 0 143.186 0.159 10 0 ACAERN Cn1cc(Cn2ccc(Cl)n2)nn1 307519484 346088491 /nfs/dbraw/zinc/08/84/91/346088491.db2.gz MZHRQKMWTLJCPS-UHFFFAOYSA-N 0 0 197.629 0.713 10 0 ACAERN C[C@@]1(NC(=O)[C@H]2CCO2)CCOC1 307519740 346088498 /nfs/dbraw/zinc/08/84/98/346088498.db2.gz OHKHIFMEXWGJEO-VXNVDRBHSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@]1(NC(=O)[C@@H]2CCO2)CCOC1 307519739 346088512 /nfs/dbraw/zinc/08/85/12/346088512.db2.gz OHKHIFMEXWGJEO-IONNQARKSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@H]1[C@@H](N2CCNCC2=O)C[C@H]1C 307519732 346088536 /nfs/dbraw/zinc/08/85/36/346088536.db2.gz WROYWKDIXUHJEJ-VGMNWLOBSA-N 0 0 182.267 0.463 10 0 ACAERN CC(C)(CO)Nc1c[nH+]ccc1N 307520116 346088722 /nfs/dbraw/zinc/08/87/22/346088722.db2.gz POJCSQMNAIOCQJ-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN CCONCCC(C)=O 307520537 346088829 /nfs/dbraw/zinc/08/88/29/346088829.db2.gz XVFXZOANFOKIJR-UHFFFAOYSA-N 0 0 131.175 0.507 10 0 ACAERN O=C1CC[C@H](C[N@@H+]2CC[C@@H]3C[C@@H]32)N1 307520638 346089239 /nfs/dbraw/zinc/08/92/39/346089239.db2.gz RHHWSDUJXRHVIJ-HLTSFMKQSA-N 0 0 180.251 0.359 10 0 ACAERN OCC1CN(c2cnc(Cl)cn2)C1 307520732 346089260 /nfs/dbraw/zinc/08/92/60/346089260.db2.gz YGDUGKACJWQNDH-UHFFFAOYSA-N 0 0 199.641 0.559 10 0 ACAERN CC1(C(=O)N2CCCO2)COC1 307521463 346089625 /nfs/dbraw/zinc/08/96/25/346089625.db2.gz VINHYRIKNSTYHL-UHFFFAOYSA-N 0 0 171.196 0.187 10 0 ACAERN CC(C)ONc1nnc(N)[nH]1 307521182 346089674 /nfs/dbraw/zinc/08/96/74/346089674.db2.gz YXEYDGAWSFISMM-UHFFFAOYSA-N 0 0 157.177 0.139 10 0 ACAERN CNc1nc(Cn2cncn2)ns1 307521197 346089713 /nfs/dbraw/zinc/08/97/13/346089713.db2.gz ZAHSNACGRCUEQK-UHFFFAOYSA-N 0 0 196.239 0.220 10 0 ACAERN CC(=O)c1cnnn1Cc1ncc[nH]1 307521590 346089716 /nfs/dbraw/zinc/08/97/16/346089716.db2.gz ZKDGSUMYQDQLDI-UHFFFAOYSA-N 0 0 191.194 0.252 10 0 ACAERN C[C@H](NC=O)[C@@H]1CCCOC1 307521338 346089738 /nfs/dbraw/zinc/08/97/38/346089738.db2.gz ZDOUEGLFSKZSQP-JGVFFNPUSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@H](NC=O)[C@H]1CCCOC1 307521340 346089757 /nfs/dbraw/zinc/08/97/57/346089757.db2.gz ZDOUEGLFSKZSQP-YUMQZZPRSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@@H](NC=O)[C@H]1CCCOC1 307521339 346089766 /nfs/dbraw/zinc/08/97/66/346089766.db2.gz ZDOUEGLFSKZSQP-SFYZADRCSA-N 0 0 157.213 0.548 10 0 ACAERN CCCOC(=O)Nc1n[nH]cc1N 307521221 346089788 /nfs/dbraw/zinc/08/97/88/346089788.db2.gz UCWKYVAGBWFVJR-UHFFFAOYSA-N 0 0 184.199 0.950 10 0 ACAERN C[C@@H](NC=O)[C@@H]1CCCOC1 307521337 346089850 /nfs/dbraw/zinc/08/98/50/346089850.db2.gz ZDOUEGLFSKZSQP-HTQZYQBOSA-N 0 0 157.213 0.548 10 0 ACAERN O=C1CC[C@H](Cn2ccccc2=O)N1 307522981 346090360 /nfs/dbraw/zinc/09/03/60/346090360.db2.gz YKZLOQPPWNTHSU-MRVPVSSYSA-N 0 0 192.218 0.127 10 0 ACAERN O=C(Nc1c[nH]cn1)[C@H]1CCOC1 307523008 346090370 /nfs/dbraw/zinc/09/03/70/346090370.db2.gz YNNSILDFKDQEKU-LURJTMIESA-N 0 0 181.195 0.385 10 0 ACAERN O=C1CC[C@@H](Cn2ccccc2=O)N1 307522985 346090379 /nfs/dbraw/zinc/09/03/79/346090379.db2.gz YKZLOQPPWNTHSU-QMMMGPOBSA-N 0 0 192.218 0.127 10 0 ACAERN Cc1cc(=O)[nH]cc1C(N)=O 307523466 346090413 /nfs/dbraw/zinc/09/04/13/346090413.db2.gz QDAPTFPVPHFPQD-UHFFFAOYSA-N 0 0 152.153 0.195 10 0 ACAERN O=C(Nc1c[nH]cn1)[C@@H]1CCOC1 307523009 346090448 /nfs/dbraw/zinc/09/04/48/346090448.db2.gz YNNSILDFKDQEKU-ZCFIWIBFSA-N 0 0 181.195 0.385 10 0 ACAERN Cn1nccc1NC1COC1 307523170 346090476 /nfs/dbraw/zinc/09/04/76/346090476.db2.gz YVUNJGFOHLLTPL-UHFFFAOYSA-N 0 0 153.185 0.231 10 0 ACAERN COC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]21 307524401 346090844 /nfs/dbraw/zinc/09/08/44/346090844.db2.gz BQVBXAJFKCQVGG-RNJXMRFFSA-N 0 0 185.223 0.910 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N1Cc2c[nH]nc2C1 307523732 346090852 /nfs/dbraw/zinc/09/08/52/346090852.db2.gz ZEFWHWFMDGBDPV-SVRRBLITSA-N 0 0 191.234 0.908 10 0 ACAERN N#CNC1CCC(CO)CC1 307523812 346090865 /nfs/dbraw/zinc/09/08/65/346090865.db2.gz ZTOJZGFJWHQWQN-UHFFFAOYSA-N 0 0 154.213 0.608 10 0 ACAERN C1=CC[NH+](CC[C@@H]2COCCN2)C1 307524356 346090910 /nfs/dbraw/zinc/09/09/10/346090910.db2.gz GFEMIAZDWBNHMH-SNVBAGLBSA-N 0 0 182.267 0.237 10 0 ACAERN C[C@@]1(c2cccs2)NCC(=O)N1 307524457 346090927 /nfs/dbraw/zinc/09/09/27/346090927.db2.gz CXLGHHAELXYSDZ-MRVPVSSYSA-N 0 0 182.248 0.640 10 0 ACAERN COC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]21 307524399 346090928 /nfs/dbraw/zinc/09/09/28/346090928.db2.gz BQVBXAJFKCQVGG-PRJMDXOYSA-N 0 0 185.223 0.910 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1Cc2c[nH]nc2C1 307523729 346090948 /nfs/dbraw/zinc/09/09/48/346090948.db2.gz ZEFWHWFMDGBDPV-HTRCEHHLSA-N 0 0 191.234 0.908 10 0 ACAERN C1=CC[NH+](CC[C@H]2COCCN2)C1 307524354 346090954 /nfs/dbraw/zinc/09/09/54/346090954.db2.gz GFEMIAZDWBNHMH-JTQLQIEISA-N 0 0 182.267 0.237 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N1Cc2c[nH]nc2C1 307523731 346090977 /nfs/dbraw/zinc/09/09/77/346090977.db2.gz ZEFWHWFMDGBDPV-POYBYMJQSA-N 0 0 191.234 0.908 10 0 ACAERN COC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 307524395 346090996 /nfs/dbraw/zinc/09/09/96/346090996.db2.gz BQVBXAJFKCQVGG-BWZBUEFSSA-N 0 0 185.223 0.910 10 0 ACAERN COC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 307524404 346091001 /nfs/dbraw/zinc/09/10/01/346091001.db2.gz BQVBXAJFKCQVGG-XLPZGREQSA-N 0 0 185.223 0.910 10 0 ACAERN O=C(Nc1cn[nH]n1)C1=CCCC1 307524398 346091037 /nfs/dbraw/zinc/09/10/37/346091037.db2.gz CTKIKSNMOKMNIH-UHFFFAOYSA-N 0 0 178.195 0.854 10 0 ACAERN CC1(C)CC[C@]12NC(=O)NC2=O 307523703 346091052 /nfs/dbraw/zinc/09/10/52/346091052.db2.gz YZVBTECMLUBBTR-MRVPVSSYSA-N 0 0 168.196 0.385 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1Cc2c[nH]nc2C1 307523733 346091073 /nfs/dbraw/zinc/09/10/73/346091073.db2.gz ZEFWHWFMDGBDPV-XPUUQOCRSA-N 0 0 191.234 0.908 10 0 ACAERN CC1(C)CC[C@@]12NC(=O)NC2=O 307523704 346091078 /nfs/dbraw/zinc/09/10/78/346091078.db2.gz YZVBTECMLUBBTR-QMMMGPOBSA-N 0 0 168.196 0.385 10 0 ACAERN CONC(=O)c1cccc(N)c1F 307523809 346091125 /nfs/dbraw/zinc/09/11/25/346091125.db2.gz ZSUVSCXZJPFNHH-UHFFFAOYSA-N 0 0 184.170 0.699 10 0 ACAERN CNC(=O)c1cn(C)nc1SC 307524052 346091164 /nfs/dbraw/zinc/09/11/64/346091164.db2.gz BLUAGSLVKRTELA-UHFFFAOYSA-N 0 0 185.252 0.502 10 0 ACAERN C[C@]1(c2cccs2)NCC(=O)N1 307524464 346091167 /nfs/dbraw/zinc/09/11/67/346091167.db2.gz CXLGHHAELXYSDZ-QMMMGPOBSA-N 0 0 182.248 0.640 10 0 ACAERN CN1C(=O)N=C(N)[C@]12CCC[C@H]1C[C@H]12 307524578 346091462 /nfs/dbraw/zinc/09/14/62/346091462.db2.gz ISEFOBHMDOLPCY-NYNCVSEMSA-N 0 0 193.250 0.968 10 0 ACAERN Cn1ncc(C(=O)C(C)(F)F)n1 307525291 346091484 /nfs/dbraw/zinc/09/14/84/346091484.db2.gz DOQJVKJIMCBDPY-UHFFFAOYSA-N 0 0 175.138 0.653 10 0 ACAERN CN(C(N)=O)[C@H]1C[NH+]2CCC1CC2 307524574 346091519 /nfs/dbraw/zinc/09/15/19/346091519.db2.gz DBQZSEMTRVMLPM-QMMMGPOBSA-N 0 0 183.255 0.091 10 0 ACAERN CN(C(N)=O)[C@@H]1C[NH+]2CCC1CC2 307524572 346091525 /nfs/dbraw/zinc/09/15/25/346091525.db2.gz DBQZSEMTRVMLPM-MRVPVSSYSA-N 0 0 183.255 0.091 10 0 ACAERN Cc1cc(-c2cn(C)nn2)ncc1N 307525022 346091556 /nfs/dbraw/zinc/09/15/56/346091556.db2.gz FKXYHSLQTVMHGZ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC(F)(F)Cc1nc(N)no1 307524643 346091596 /nfs/dbraw/zinc/09/15/96/346091596.db2.gz QTWKXTQFGYRXFS-UHFFFAOYSA-N 0 0 163.127 0.850 10 0 ACAERN CN1C(=O)N=C(N)[C@]12CCC[C@@H]1C[C@@H]12 307524573 346091623 /nfs/dbraw/zinc/09/16/23/346091623.db2.gz ISEFOBHMDOLPCY-MATHAZKKSA-N 0 0 193.250 0.968 10 0 ACAERN CC(F)(F)c1nc(CN)no1 307525284 346091657 /nfs/dbraw/zinc/09/16/57/346091657.db2.gz HKSDHBYIPMKZRF-UHFFFAOYSA-N 0 0 163.127 0.640 10 0 ACAERN CC(F)(F)CC(=O)Nc1nc[nH]n1 307525786 346092000 /nfs/dbraw/zinc/09/20/00/346092000.db2.gz RGONIHOTVAIYRN-UHFFFAOYSA-N 0 0 190.153 0.789 10 0 ACAERN Cc1ccn(Cc2n[nH]c(C)n2)n1 307525818 346092046 /nfs/dbraw/zinc/09/20/46/346092046.db2.gz DTMVGUXTTOIHAY-UHFFFAOYSA-N 0 0 177.211 0.666 10 0 ACAERN Cc1cnn(C)c1C(=O)[C@H](C)O 307526115 346092070 /nfs/dbraw/zinc/09/20/70/346092070.db2.gz CKTIEJJVAQMTNP-LURJTMIESA-N 0 0 168.196 0.292 10 0 ACAERN CCNc1nnc([S@](C)=O)s1 307526085 346092086 /nfs/dbraw/zinc/09/20/86/346092086.db2.gz DZWCXIPPUQSVIC-NSHDSACASA-N 0 0 191.281 0.707 10 0 ACAERN Cn1ccs/c1=N\C(=O)C1(N)CC1 307525982 346092220 /nfs/dbraw/zinc/09/22/20/346092220.db2.gz DWVZQIXVIQNEAO-YFHOEESVSA-N 0 0 197.263 0.005 10 0 ACAERN Cc1cnn(C)c1C(=O)[C@@H](C)O 307526116 346092154 /nfs/dbraw/zinc/09/21/54/346092154.db2.gz CKTIEJJVAQMTNP-ZCFIWIBFSA-N 0 0 168.196 0.292 10 0 ACAERN Cc1ccnc(-c2cnn(C)n2)c1N 307526459 346092169 /nfs/dbraw/zinc/09/21/69/346092169.db2.gz JBVSXBOEYOSWQI-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCNc1nnc([S@@](C)=O)s1 307526082 346092232 /nfs/dbraw/zinc/09/22/32/346092232.db2.gz DZWCXIPPUQSVIC-LLVKDONJSA-N 0 0 191.281 0.707 10 0 ACAERN CCn1ncnc1C(=O)c1cn[nH]c1 307527609 346092451 /nfs/dbraw/zinc/09/24/51/346092451.db2.gz GDAYAJVYNMFCKV-UHFFFAOYSA-N 0 0 191.194 0.252 10 0 ACAERN O=C1CC[C@H](Cn2cccn2)N1 307527425 346092500 /nfs/dbraw/zinc/09/25/00/346092500.db2.gz SDMLEOSTGPPOIA-SSDOTTSWSA-N 0 0 165.196 0.162 10 0 ACAERN COc1cnn(-c2ncncc2N)c1 307526831 346092543 /nfs/dbraw/zinc/09/25/43/346092543.db2.gz JHKVJMTYCSCCCV-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN NC(=O)c1cc2c([nH]1)CCC2 307526539 346092557 /nfs/dbraw/zinc/09/25/57/346092557.db2.gz FBCJPNQYXJDBMA-UHFFFAOYSA-N 0 0 150.181 0.602 10 0 ACAERN Cn1nncc1CNc1cnsn1 307526583 346092573 /nfs/dbraw/zinc/09/25/73/346092573.db2.gz FFIFQTGMSNSTFJ-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN Cn1ccs/c1=N\C(=O)NC1CC1 307527530 346092587 /nfs/dbraw/zinc/09/25/87/346092587.db2.gz FXIIMUYTANZSQB-NTMALXAHSA-N 0 0 197.263 0.859 10 0 ACAERN O=C1CC[C@@H](Cn2cccn2)N1 307527436 346092777 /nfs/dbraw/zinc/09/27/77/346092777.db2.gz SDMLEOSTGPPOIA-ZETCQYMHSA-N 0 0 165.196 0.162 10 0 ACAERN CC(=O)c1cn([C@H](C)CO)nn1 307528155 346093047 /nfs/dbraw/zinc/09/30/47/346093047.db2.gz SSWFXEGAQLDODT-RXMQYKEDSA-N 0 0 169.184 0.034 10 0 ACAERN CC(=O)c1cn([C@@H](C)CO)nn1 307528158 346093073 /nfs/dbraw/zinc/09/30/73/346093073.db2.gz SSWFXEGAQLDODT-YFKPBYRVSA-N 0 0 169.184 0.034 10 0 ACAERN O=C1NCC[C@@H]1Cc1cnns1 307528211 346093163 /nfs/dbraw/zinc/09/31/63/346093163.db2.gz LTSBSPJXHIVXOI-RXMQYKEDSA-N 0 0 183.236 0.217 10 0 ACAERN CCc1onc(C)c1C(=O)NC 307528132 346093193 /nfs/dbraw/zinc/09/31/93/346093193.db2.gz SRIXJSCZPVEYSN-UHFFFAOYSA-N 0 0 168.196 0.905 10 0 ACAERN Cn1cc(N)c(NCCCF)n1 307527890 346093205 /nfs/dbraw/zinc/09/32/05/346093205.db2.gz KQDXRUFTEUAVHN-UHFFFAOYSA-N 0 0 172.207 0.774 10 0 ACAERN CC[C@H](F)CN1C(=O)[C@H]2C[C@H]2C1=O 307528090 346093261 /nfs/dbraw/zinc/09/32/61/346093261.db2.gz SQGMVLLLNGNWLJ-LYFYHCNISA-N 0 0 185.198 0.739 10 0 ACAERN CC[C@@H](F)CN1C(=O)[C@H]2C[C@H]2C1=O 307528092 346093301 /nfs/dbraw/zinc/09/33/01/346093301.db2.gz SQGMVLLLNGNWLJ-QYNIQEEDSA-N 0 0 185.198 0.739 10 0 ACAERN O=C1NCC[C@H]1Cc1cnns1 307528212 346093390 /nfs/dbraw/zinc/09/33/90/346093390.db2.gz LTSBSPJXHIVXOI-YFKPBYRVSA-N 0 0 183.236 0.217 10 0 ACAERN CNC(=O)C[C@H]1CCCCNC1=O 307528200 346093407 /nfs/dbraw/zinc/09/34/07/346093407.db2.gz SWBYOFPJMWIFKZ-SSDOTTSWSA-N 0 0 184.239 0.039 10 0 ACAERN CC(=O)CS[C@@H]1CCNC1=O 307528700 346093660 /nfs/dbraw/zinc/09/36/60/346093660.db2.gz TYNCLBXSBOSONG-ZCFIWIBFSA-N 0 0 173.237 0.197 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@@H]1CCC[NH2+]1 307528523 346093670 /nfs/dbraw/zinc/09/36/70/346093670.db2.gz NADXMRZEFSJJQJ-VIFPVBQESA-N 0 0 193.250 0.663 10 0 ACAERN CCC/C(C)=C1\NC(=O)[N-]C1=O 307529126 346093691 /nfs/dbraw/zinc/09/36/91/346093691.db2.gz LIKDKTUJKGUQOV-WAYWQWQTSA-N 0 0 168.196 0.900 10 0 ACAERN C=Cc1ccc(N)nn1 307529142 346093700 /nfs/dbraw/zinc/09/37/00/346093700.db2.gz UEBXADONTKQOEJ-UHFFFAOYSA-N 0 0 121.143 0.702 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1ccsn1 307528397 346093703 /nfs/dbraw/zinc/09/37/03/346093703.db2.gz GRLSJNYRZBHSBN-RQJHMYQMSA-N 0 0 173.237 0.947 10 0 ACAERN CC[C@H](O)[C@@H](O)c1ccsn1 307528394 346093714 /nfs/dbraw/zinc/09/37/14/346093714.db2.gz GRLSJNYRZBHSBN-BQBZGAKWSA-N 0 0 173.237 0.947 10 0 ACAERN COc1nc(OC)c2ncn(C)c2n1 307528629 346093750 /nfs/dbraw/zinc/09/37/50/346093750.db2.gz KOAUEJOSKHLLBH-UHFFFAOYSA-N 0 0 194.194 0.381 10 0 ACAERN Cn1[nH]c(=O)nc1SCCF 307528429 346093790 /nfs/dbraw/zinc/09/37/90/346093790.db2.gz SXDDHEIUBCDMHG-UHFFFAOYSA-N 0 0 177.204 0.170 10 0 ACAERN CNC(=O)CNc1cccc(CO)c1 307528819 346093799 /nfs/dbraw/zinc/09/37/99/346093799.db2.gz LCTXERYFLWUEOZ-UHFFFAOYSA-N 0 0 194.234 0.337 10 0 ACAERN Cc1ccc(-c2nnc(C)[nH]2)nn1 307528826 346093845 /nfs/dbraw/zinc/09/38/45/346093845.db2.gz LDJWRVYJPQNMGW-UHFFFAOYSA-N 0 0 175.195 0.879 10 0 ACAERN CSc1cc(C)nc(CO)n1 307529228 346093853 /nfs/dbraw/zinc/09/38/53/346093853.db2.gz ULPHKOMEPLDOMC-UHFFFAOYSA-N 0 0 170.237 0.999 10 0 ACAERN CC(=O)CS[C@H]1CCNC1=O 307528699 346093857 /nfs/dbraw/zinc/09/38/57/346093857.db2.gz TYNCLBXSBOSONG-LURJTMIESA-N 0 0 173.237 0.197 10 0 ACAERN Cc1nccn1Cc1nc(=S)o[n-]1 307529212 346093875 /nfs/dbraw/zinc/09/38/75/346093875.db2.gz LOMKYZHVERCLMH-UHFFFAOYSA-N 0 0 196.235 0.912 10 0 ACAERN Cc1nn(C)cc1C(=O)[C@H]1CCC[NH2+]1 307528521 346093904 /nfs/dbraw/zinc/09/39/04/346093904.db2.gz NADXMRZEFSJJQJ-SECBINFHSA-N 0 0 193.250 0.663 10 0 ACAERN CC[C@@H](O)[C@H](O)c1ccsn1 307528396 346093923 /nfs/dbraw/zinc/09/39/23/346093923.db2.gz GRLSJNYRZBHSBN-RNFRBKRXSA-N 0 0 173.237 0.947 10 0 ACAERN CCC(C)(C)NC(=O)N1CC([NH3+])C1 307529087 346093926 /nfs/dbraw/zinc/09/39/26/346093926.db2.gz LFCHYXCIACXPEZ-UHFFFAOYSA-N 0 0 185.271 0.528 10 0 ACAERN O=C1CN[C@H](C2CC2)N1C1CC1 307529419 346094302 /nfs/dbraw/zinc/09/43/02/346094302.db2.gz LNYUSJHEKBVNRR-VIFPVBQESA-N 0 0 166.224 0.317 10 0 ACAERN Cn1cc(-c2ncsc2N)nn1 307530233 346094223 /nfs/dbraw/zinc/09/42/23/346094223.db2.gz PSBAKJOUTMPZPE-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CC[S@](=O)c1cc(N)ccn1 307529810 346094428 /nfs/dbraw/zinc/09/44/28/346094428.db2.gz PIAJLDDOTJVMRJ-NSHDSACASA-N 0 0 170.237 0.791 10 0 ACAERN O=C1CN[C@@H](C2CC2)N1C1CC1 307529418 346094492 /nfs/dbraw/zinc/09/44/92/346094492.db2.gz LNYUSJHEKBVNRR-SECBINFHSA-N 0 0 166.224 0.317 10 0 ACAERN CC[S@@](=O)c1cc(N)ccn1 307529809 346094495 /nfs/dbraw/zinc/09/44/95/346094495.db2.gz PIAJLDDOTJVMRJ-LLVKDONJSA-N 0 0 170.237 0.791 10 0 ACAERN C[C@@H](O)Cn1cnc(C2CC2)n1 307530272 346094502 /nfs/dbraw/zinc/09/45/02/346094502.db2.gz QCHPXCZCAZOSGB-ZCFIWIBFSA-N 0 0 167.212 0.536 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)[C@H]1CSCN1 307531335 346094819 /nfs/dbraw/zinc/09/48/19/346094819.db2.gz XAYBPEHOJNWNRG-RRKCRQDMSA-N 0 0 186.280 0.174 10 0 ACAERN Cn1cnc(C(=O)c2cnsn2)c1 307530533 346094869 /nfs/dbraw/zinc/09/48/69/346094869.db2.gz QORBBHWOWVTUJA-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cc1ccnc(CNC=O)c1 307530679 346094941 /nfs/dbraw/zinc/09/49/41/346094941.db2.gz MJECKIDBMFCVQM-UHFFFAOYSA-N 0 0 150.181 0.636 10 0 ACAERN CCOC(=O)c1cncnc1F 307532478 346095089 /nfs/dbraw/zinc/09/50/89/346095089.db2.gz YUGVTVWWDCXMCC-UHFFFAOYSA-N 0 0 170.143 0.792 10 0 ACAERN CONC(=S)NCC(C)C 307531525 346095124 /nfs/dbraw/zinc/09/51/24/346095124.db2.gz XLRMVMUQACCIFW-UHFFFAOYSA-N 0 0 162.258 0.668 10 0 ACAERN CN1CCCc2[nH]nnc21 307532259 346095203 /nfs/dbraw/zinc/09/52/03/346095203.db2.gz ZAWBYQFDZWDZPS-UHFFFAOYSA-N 0 0 138.174 0.187 10 0 ACAERN COC[C@H]1CC[C@@H]1NC(C)=O 307531825 346095441 /nfs/dbraw/zinc/09/54/41/346095441.db2.gz YAPQNXDVPACOPN-SFYZADRCSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1ccc([C@@H]2NCC(=O)N2)nc1 307532181 346095354 /nfs/dbraw/zinc/09/53/54/346095354.db2.gz YPCGAWDSWDCNMF-SECBINFHSA-N 0 0 177.207 0.108 10 0 ACAERN CCC1(C(=O)NC2COC2)CC1 307531515 346095428 /nfs/dbraw/zinc/09/54/28/346095428.db2.gz XJXLOEAUJAKRQM-UHFFFAOYSA-N 0 0 169.224 0.692 10 0 ACAERN Cc1ccc([C@H]2NCC(=O)N2)nc1 307532182 346095501 /nfs/dbraw/zinc/09/55/01/346095501.db2.gz YPCGAWDSWDCNMF-VIFPVBQESA-N 0 0 177.207 0.108 10 0 ACAERN Cc1[nH+]ccc(N)c1CC(=O)[O-] 307531862 346095508 /nfs/dbraw/zinc/09/55/08/346095508.db2.gz WJTYZAQOOKTTCE-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN CC[C@H](C)N1CC(=O)N(CC)C1 307533168 346095750 /nfs/dbraw/zinc/09/57/50/346095750.db2.gz ASXZBWRZRNRJPR-QMMMGPOBSA-N 0 0 170.256 0.907 10 0 ACAERN C[C@H]1OCCC[C@@H]1C(=O)N(C)C#N 307532911 346095770 /nfs/dbraw/zinc/09/57/70/346095770.db2.gz ZZBNHSHVVLWYJX-SFYZADRCSA-N 0 0 182.223 0.741 10 0 ACAERN O=C(c1c[nH]c(=S)[nH]1)N1CCCO1 307533094 346095791 /nfs/dbraw/zinc/09/57/91/346095791.db2.gz GXTVJQZWQDIHCF-UHFFFAOYSA-N 0 0 199.235 0.476 10 0 ACAERN Nc1nccnc1N1CCC1 307532984 346095857 /nfs/dbraw/zinc/09/58/57/346095857.db2.gz MNCIZVVFEVLGKP-UHFFFAOYSA-N 0 0 150.185 0.269 10 0 ACAERN c1nc(CN2CCCCN2)c[nH]1 307532983 346096130 /nfs/dbraw/zinc/09/61/30/346096130.db2.gz GTPRMDRLFHGKLF-UHFFFAOYSA-N 0 0 166.228 0.510 10 0 ACAERN C[C@@H]1OCCC[C@H]1C(=O)N(C)C#N 307532910 346096138 /nfs/dbraw/zinc/09/61/38/346096138.db2.gz ZZBNHSHVVLWYJX-JGVFFNPUSA-N 0 0 182.223 0.741 10 0 ACAERN CC1(C)C[C@H]1[C@]1(C)NC(=O)N=C1N 307533604 346096345 /nfs/dbraw/zinc/09/63/45/346096345.db2.gz IPAQUCVIJFCAOG-ANLVUFKYSA-N 0 0 181.239 0.872 10 0 ACAERN Cc1c(N)nnn1Cc1cnns1 307533578 346096363 /nfs/dbraw/zinc/09/63/63/346096363.db2.gz ILZULEKAQHMPSO-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN Cn1cnc([C@@H](N)c2cnsn2)c1 307533952 346096368 /nfs/dbraw/zinc/09/63/68/346096368.db2.gz ADFZFWVAUMARIG-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN CC1(C)C[C@H]1[C@@]1(C)NC(=O)N=C1N 307533606 346096409 /nfs/dbraw/zinc/09/64/09/346096409.db2.gz IPAQUCVIJFCAOG-MLUIRONXSA-N 0 0 181.239 0.872 10 0 ACAERN O=C1CCOC[C@@H]1Cc1cnsn1 307533599 346096434 /nfs/dbraw/zinc/09/64/34/346096434.db2.gz IOWCQVVRYWXKPY-LURJTMIESA-N 0 0 198.247 0.686 10 0 ACAERN C1CNN(Cc2noc(C3CC3)n2)C1 307533559 346096440 /nfs/dbraw/zinc/09/64/40/346096440.db2.gz IGZVRLCWWRJKNE-UHFFFAOYSA-N 0 0 194.238 0.657 10 0 ACAERN Cn1cnc([C@H](N)c2cnsn2)c1 307533950 346096496 /nfs/dbraw/zinc/09/64/96/346096496.db2.gz ADFZFWVAUMARIG-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN O=C1CCOC[C@H]1Cc1cnsn1 307533600 346096587 /nfs/dbraw/zinc/09/65/87/346096587.db2.gz IOWCQVVRYWXKPY-ZCFIWIBFSA-N 0 0 198.247 0.686 10 0 ACAERN CC1(C)C[C@@H]1[C@@]1(C)NC(=O)N=C1N 307533607 346096594 /nfs/dbraw/zinc/09/65/94/346096594.db2.gz IPAQUCVIJFCAOG-SSDLBLMSSA-N 0 0 181.239 0.872 10 0 ACAERN CC1(C)C[C@@H]1[C@]1(C)NC(=O)N=C1N 307533605 346096664 /nfs/dbraw/zinc/09/66/64/346096664.db2.gz IPAQUCVIJFCAOG-CDUCUWFYSA-N 0 0 181.239 0.872 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)[C@@H](C)O 307534393 346096912 /nfs/dbraw/zinc/09/69/12/346096912.db2.gz AYISTKDBAGFANB-XVMARJQXSA-N 0 0 157.213 0.139 10 0 ACAERN CONC(=S)NC1CCC1 307534765 346096920 /nfs/dbraw/zinc/09/69/20/346096920.db2.gz OKOIRTNDBQODCU-UHFFFAOYSA-N 0 0 160.242 0.564 10 0 ACAERN CON=c1ccc(C(N)=O)c[nH]1 307534679 346096941 /nfs/dbraw/zinc/09/69/41/346096941.db2.gz NAIGRDFKKULCKE-UHFFFAOYSA-N 0 0 167.168 0.154 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCC[C@@H]2C[C@@H]21 307534030 346096963 /nfs/dbraw/zinc/09/69/63/346096963.db2.gz BCZFCGAFEXRRLQ-BKPPORCPSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@@H](O)C(=O)NC[C@@H]1C[C@H]1C 307534391 346096976 /nfs/dbraw/zinc/09/69/76/346096976.db2.gz AYISTKDBAGFANB-QYNIQEEDSA-N 0 0 157.213 0.139 10 0 ACAERN C[C@@H](O)C(=O)NC[C@H]1C[C@H]1C 307534390 346096982 /nfs/dbraw/zinc/09/69/82/346096982.db2.gz AYISTKDBAGFANB-FSDSQADBSA-N 0 0 157.213 0.139 10 0 ACAERN N#CNC[C@@H](O)C1CCC1 307534161 346096994 /nfs/dbraw/zinc/09/69/94/346096994.db2.gz PEYKMNUGFCLDGK-SSDOTTSWSA-N 0 0 140.186 0.218 10 0 ACAERN N#CNC[C@H](O)C1CCC1 307534162 346097018 /nfs/dbraw/zinc/09/70/18/346097018.db2.gz PEYKMNUGFCLDGK-ZETCQYMHSA-N 0 0 140.186 0.218 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCC[C@H]2C[C@H]21 307534033 346097026 /nfs/dbraw/zinc/09/70/26/346097026.db2.gz BCZFCGAFEXRRLQ-LKEWCRSYSA-N 0 0 169.224 0.849 10 0 ACAERN CNc1cnc(-c2ncnn2C)cn1 307534398 346097029 /nfs/dbraw/zinc/09/70/29/346097029.db2.gz AYTKEARYSUXQIJ-UHFFFAOYSA-N 0 0 190.210 0.314 10 0 ACAERN Cc1nnc(CNc2cccnn2)o1 307534564 346097099 /nfs/dbraw/zinc/09/70/99/346097099.db2.gz NWVDZVNUHMTIDU-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)[C@@H](C)O 307534392 346097134 /nfs/dbraw/zinc/09/71/34/346097134.db2.gz AYISTKDBAGFANB-RRKCRQDMSA-N 0 0 157.213 0.139 10 0 ACAERN CC(C)NC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 307535747 346097485 /nfs/dbraw/zinc/09/74/85/346097485.db2.gz IGCWOGMRMKOTDF-YIZRAAEISA-N 0 0 183.251 0.936 10 0 ACAERN NC(=O)N[C@H]1C[C@@H]1C(F)F 307535042 346097521 /nfs/dbraw/zinc/09/75/21/346097521.db2.gz BHNWECVPDOJBQQ-HRFVKAFMSA-N 0 0 150.128 0.308 10 0 ACAERN CNC(=O)[C@H]1CCC1(F)F 307534950 346097536 /nfs/dbraw/zinc/09/75/36/346097536.db2.gz HVZXRCHIRPAPCQ-SCSAIBSYSA-N 0 0 149.140 0.778 10 0 ACAERN CNC(=O)c1ncc(C)cc1O 307535112 346097557 /nfs/dbraw/zinc/09/75/57/346097557.db2.gz HXPIMHOYRYDNFR-UHFFFAOYSA-N 0 0 166.180 0.455 10 0 ACAERN CNC(=O)[C@@H]1CCC1(F)F 307534949 346097577 /nfs/dbraw/zinc/09/75/77/346097577.db2.gz HVZXRCHIRPAPCQ-BYPYZUCNSA-N 0 0 149.140 0.778 10 0 ACAERN Nc1ncc(C(=O)N2CC2)cc1Cl 307535073 346097622 /nfs/dbraw/zinc/09/76/22/346097622.db2.gz HWMHWOITFUYKHH-UHFFFAOYSA-N 0 0 197.625 0.773 10 0 ACAERN COC(=O)N1CC[C@](C)(OC)C1 307620735 346152263 /nfs/dbraw/zinc/15/22/63/346152263.db2.gz BDGBTVFFERXPPG-QMMMGPOBSA-N 0 0 173.212 0.864 10 0 ACAERN C[C@@H]1C[C@@]2(NCCNC2=O)[C@@H]1C 307536468 346098162 /nfs/dbraw/zinc/09/81/62/346098162.db2.gz ISOJUCSLTYSXJF-ZXFLCMHBSA-N 0 0 168.240 0.121 10 0 ACAERN O=S1(=O)CC(Nc2ccccn2)C1 307536092 346098177 /nfs/dbraw/zinc/09/81/77/346098177.db2.gz PGAYMZPWXSHNSQ-UHFFFAOYSA-N 0 0 198.247 0.291 10 0 ACAERN C[C@@H]1C[C@@H](C)CC2(C1)NCC(=O)N2 307537185 346098552 /nfs/dbraw/zinc/09/85/52/346098552.db2.gz OKUGYDHBISVPRX-HTQZYQBOSA-N 0 0 182.267 0.858 10 0 ACAERN C[C@@H]1CSC[C@@]1(C(=O)[O-])[NH+](C)C 307537318 346098568 /nfs/dbraw/zinc/09/85/68/346098568.db2.gz UZRIYDLJSIAHSB-HTRCEHHLSA-N 0 0 189.280 0.754 10 0 ACAERN C[C@]1(O)CCC[C@@]1(C)NN 307537254 346098649 /nfs/dbraw/zinc/09/86/49/346098649.db2.gz UORVHTYANROXPC-RQJHMYQMSA-N 0 0 144.218 0.143 10 0 ACAERN COc1cc(C2=NCCN2)sn1 307537093 346098664 /nfs/dbraw/zinc/09/86/64/346098664.db2.gz JAHICIJBRJTAJI-UHFFFAOYSA-N 0 0 183.236 0.502 10 0 ACAERN CN(C)c1cc(=O)c(Cl)nn1C 307537290 346098684 /nfs/dbraw/zinc/09/86/84/346098684.db2.gz UUIMYHMRHMTCRA-UHFFFAOYSA-N 0 0 187.630 0.500 10 0 ACAERN C[C@H]1C[C@@H](C)C[C@]2(C1)NCC(=O)N2 307537187 346098688 /nfs/dbraw/zinc/09/86/88/346098688.db2.gz OKUGYDHBISVPRX-MBTKJCJQSA-N 0 0 182.267 0.858 10 0 ACAERN Cc1nc[nH]c1CNc1n[nH]c(N)n1 307536730 346098691 /nfs/dbraw/zinc/09/86/91/346098691.db2.gz QCXCWPWYZXLYGE-UHFFFAOYSA-N 0 0 193.214 0.031 10 0 ACAERN C[C@@H]1CSC[C@]1(C(=O)[O-])[NH+](C)C 307537321 346098705 /nfs/dbraw/zinc/09/87/05/346098705.db2.gz UZRIYDLJSIAHSB-SVRRBLITSA-N 0 0 189.280 0.754 10 0 ACAERN C[C@]1(O)CCC[C@]1(C)NN 307537251 346098707 /nfs/dbraw/zinc/09/87/07/346098707.db2.gz UORVHTYANROXPC-BQBZGAKWSA-N 0 0 144.218 0.143 10 0 ACAERN C[C@H]1C[C@H](C)CC2(C1)NCC(=O)N2 307537190 346098727 /nfs/dbraw/zinc/09/87/27/346098727.db2.gz OKUGYDHBISVPRX-YUMQZZPRSA-N 0 0 182.267 0.858 10 0 ACAERN C[C@H]1CSC[C@@]1(C(=O)[O-])[NH+](C)C 307537319 346098776 /nfs/dbraw/zinc/09/87/76/346098776.db2.gz UZRIYDLJSIAHSB-POYBYMJQSA-N 0 0 189.280 0.754 10 0 ACAERN C[C@H]1CSC[C@]1(C(=O)[O-])[NH+](C)C 307537323 346098792 /nfs/dbraw/zinc/09/87/92/346098792.db2.gz UZRIYDLJSIAHSB-XPUUQOCRSA-N 0 0 189.280 0.754 10 0 ACAERN C[C@@]1(O)CCC[C@@]1(C)NN 307537253 346098807 /nfs/dbraw/zinc/09/88/07/346098807.db2.gz UORVHTYANROXPC-RNFRBKRXSA-N 0 0 144.218 0.143 10 0 ACAERN O=C1CC(=O)N(CC2=CCCOC2)C1 307536728 346098813 /nfs/dbraw/zinc/09/88/13/346098813.db2.gz QCVSQTDEIWBEHF-UHFFFAOYSA-N 0 0 195.218 0.135 10 0 ACAERN C[C@]1(NN)CCC[C@@]1(C)O 307537252 346098846 /nfs/dbraw/zinc/09/88/46/346098846.db2.gz UORVHTYANROXPC-NKWVEPMBSA-N 0 0 144.218 0.143 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)C(F)(F)CN 307537603 346098994 /nfs/dbraw/zinc/09/89/94/346098994.db2.gz VFJSARQWYMIKJZ-RITPCOANSA-N 0 0 192.209 0.495 10 0 ACAERN Nc1ncnc(NCCCF)n1 307538292 346099005 /nfs/dbraw/zinc/09/90/05/346099005.db2.gz WLAMWQQDEWLHMV-UHFFFAOYSA-N 0 0 171.179 0.225 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12CC(=O)N2 307537965 346099032 /nfs/dbraw/zinc/09/90/32/346099032.db2.gz PCJQABCUNRAWJJ-CHKWXVPMSA-N 0 0 155.197 0.442 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)C(F)(F)CN 307537604 346099122 /nfs/dbraw/zinc/09/91/22/346099122.db2.gz VFJSARQWYMIKJZ-WDSKDSINSA-N 0 0 192.209 0.495 10 0 ACAERN C[C@@H]1C[C@@]2(CC(=O)N2)[C@@H](C)O1 307537964 346099137 /nfs/dbraw/zinc/09/91/37/346099137.db2.gz PCJQABCUNRAWJJ-ATRFCDNQSA-N 0 0 155.197 0.442 10 0 ACAERN O=c1sccn1Cc1ncc[nH]1 307537650 346099173 /nfs/dbraw/zinc/09/91/73/346099173.db2.gz VNHDPRIUGWSNBJ-UHFFFAOYSA-N 0 0 181.220 0.681 10 0 ACAERN NC(=O)Cn1ccc(Cl)n1 307537444 346099183 /nfs/dbraw/zinc/09/91/83/346099183.db2.gz JJPZCDVIBYJSSO-UHFFFAOYSA-N 0 0 159.576 0.022 10 0 ACAERN Cc1cnn(C)c1C(=O)[C@@H](O)C1CC1 307537407 346099277 /nfs/dbraw/zinc/09/92/77/346099277.db2.gz QRZRTDVARYDEHL-VIFPVBQESA-N 0 0 194.234 0.682 10 0 ACAERN Cc1cnn(C)c1C(=O)[C@H](O)C1CC1 307537406 346099286 /nfs/dbraw/zinc/09/92/86/346099286.db2.gz QRZRTDVARYDEHL-SECBINFHSA-N 0 0 194.234 0.682 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)C(F)(F)CN 307537602 346099317 /nfs/dbraw/zinc/09/93/17/346099317.db2.gz VFJSARQWYMIKJZ-PHDIDXHHSA-N 0 0 192.209 0.495 10 0 ACAERN C[C@@H]1C[C@]2(CC(=O)N2)[C@@H](C)O1 307537967 346099342 /nfs/dbraw/zinc/09/93/42/346099342.db2.gz PCJQABCUNRAWJJ-JKMUOGBPSA-N 0 0 155.197 0.442 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)C(F)(F)CN 307537601 346099366 /nfs/dbraw/zinc/09/93/66/346099366.db2.gz VFJSARQWYMIKJZ-NTSWFWBYSA-N 0 0 192.209 0.495 10 0 ACAERN O=C1NCC[C@@H]1Cc1csnn1 307538955 346099535 /nfs/dbraw/zinc/09/95/35/346099535.db2.gz XJGAAWIBPVXYIO-RXMQYKEDSA-N 0 0 183.236 0.217 10 0 ACAERN O=c1[nH]ccn1C[C@H]1CCC=CO1 307538984 346099580 /nfs/dbraw/zinc/09/95/80/346099580.db2.gz STIFNAKSNPDQPJ-MRVPVSSYSA-N 0 0 180.207 0.869 10 0 ACAERN O=c1[nH]ccn1C[C@@H]1CCC=CO1 307538985 346099740 /nfs/dbraw/zinc/09/97/40/346099740.db2.gz STIFNAKSNPDQPJ-QMMMGPOBSA-N 0 0 180.207 0.869 10 0 ACAERN OCCc1cnn(-c2nccs2)c1 307539016 346099766 /nfs/dbraw/zinc/09/97/66/346099766.db2.gz SUNDBZGOTUOROC-UHFFFAOYSA-N 0 0 195.247 0.864 10 0 ACAERN CN(C#N)C(=O)[C@@]1(C)CCCOC1 307539173 346099777 /nfs/dbraw/zinc/09/97/77/346099777.db2.gz QATXBCXBTJGHFA-VIFPVBQESA-N 0 0 182.223 0.743 10 0 ACAERN CN(C#N)C(=O)[C@]1(C)CCCOC1 307539170 346099785 /nfs/dbraw/zinc/09/97/85/346099785.db2.gz QATXBCXBTJGHFA-SECBINFHSA-N 0 0 182.223 0.743 10 0 ACAERN Cc1cnc([C@H]2NC(=O)N=C2N)s1 307539130 346099799 /nfs/dbraw/zinc/09/97/99/346099799.db2.gz UBWFXQZDSHSRCT-BYPYZUCNSA-N 0 0 196.235 0.573 10 0 ACAERN Cn1ncc(-c2cc(=O)cc[nH]2)n1 307538742 346099825 /nfs/dbraw/zinc/09/98/25/346099825.db2.gz WTHLQSKQAXORMA-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1cnc([C@@H]2NC(=O)N=C2N)s1 307539133 346099842 /nfs/dbraw/zinc/09/98/42/346099842.db2.gz UBWFXQZDSHSRCT-SCSAIBSYSA-N 0 0 196.235 0.573 10 0 ACAERN NC(=S)c1cc(N2CCC2)ccn1 307538788 346099847 /nfs/dbraw/zinc/09/98/47/346099847.db2.gz KMLKBYTULNSULH-UHFFFAOYSA-N 0 0 193.275 0.926 10 0 ACAERN Nc1c(Cl)ncnc1N1CCC1 307538935 346099999 /nfs/dbraw/zinc/09/99/99/346099999.db2.gz XFEIQUNNZIHQQY-UHFFFAOYSA-N 0 0 184.630 0.922 10 0 ACAERN Cc1nc[nH]c1CN[S@](C)=O 307540116 346100095 /nfs/dbraw/zinc/10/00/95/346100095.db2.gz VKWMMOFOUCXVSG-NSHDSACASA-N 0 0 173.241 0.101 10 0 ACAERN Cc1nc[nH]c1CN[S@@](C)=O 307540115 346100107 /nfs/dbraw/zinc/10/01/07/346100107.db2.gz VKWMMOFOUCXVSG-LLVKDONJSA-N 0 0 173.241 0.101 10 0 ACAERN CCC(C)(C)[C@@H]1NCCNC1=O 307539787 346100382 /nfs/dbraw/zinc/10/03/82/346100382.db2.gz ZLMPPXFDTNWKMF-SSDOTTSWSA-N 0 0 170.256 0.511 10 0 ACAERN CCC(C)(C)[C@H]1NCCNC1=O 307539789 346100427 /nfs/dbraw/zinc/10/04/27/346100427.db2.gz ZLMPPXFDTNWKMF-ZETCQYMHSA-N 0 0 170.256 0.511 10 0 ACAERN C[C@@H]1C[C@@H](CO)CN(C(N)=S)C1 307540855 346100688 /nfs/dbraw/zinc/10/06/88/346100688.db2.gz NKFYXJSLYWPKMN-RNFRBKRXSA-N 0 0 188.296 0.180 10 0 ACAERN CO[C@@H](C)C(=O)NN1CCCC1 307540733 346100697 /nfs/dbraw/zinc/10/06/97/346100697.db2.gz WKPALBDWLOYRJI-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN N[C@@H](C1=COCC1)c1ncccn1 307540603 346100699 /nfs/dbraw/zinc/10/06/99/346100699.db2.gz MYPXMFLOECZAMR-QMMMGPOBSA-N 0 0 177.207 0.781 10 0 ACAERN C[C@H]1C[C@H](CO)CN(C(N)=S)C1 307540853 346100717 /nfs/dbraw/zinc/10/07/17/346100717.db2.gz NKFYXJSLYWPKMN-BQBZGAKWSA-N 0 0 188.296 0.180 10 0 ACAERN C[C@H]1CC(c2cnnn2C)=C[C@@H](O)C1 307540132 346100721 /nfs/dbraw/zinc/10/07/21/346100721.db2.gz VMKFWBLIXBAQTA-CBAPKCEASA-N 0 0 193.250 0.989 10 0 ACAERN Cn1cncc1[C@H](N)c1ccns1 307540545 346100737 /nfs/dbraw/zinc/10/07/37/346100737.db2.gz MUQYJCGLICMFGI-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Nc1nc(NC[C@H]2CCC=CO2)n[nH]1 307540161 346100802 /nfs/dbraw/zinc/10/08/02/346100802.db2.gz VOCZHYJJWWIEBA-ZCFIWIBFSA-N 0 0 195.226 0.492 10 0 ACAERN C[C@@H]1C[C@H](CO)CN(C(N)=S)C1 307540856 346100819 /nfs/dbraw/zinc/10/08/19/346100819.db2.gz NKFYXJSLYWPKMN-RQJHMYQMSA-N 0 0 188.296 0.180 10 0 ACAERN N[C@@H](c1ccsn1)c1ncccn1 307540283 346100843 /nfs/dbraw/zinc/10/08/43/346100843.db2.gz QXMQVBPEOOEQGQ-ZETCQYMHSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@H]1C[C@@H](CO)CN(C(N)=S)C1 307540854 346100869 /nfs/dbraw/zinc/10/08/69/346100869.db2.gz NKFYXJSLYWPKMN-NKWVEPMBSA-N 0 0 188.296 0.180 10 0 ACAERN Cn1cncc1[C@@H](N)c1ccns1 307540542 346100898 /nfs/dbraw/zinc/10/08/98/346100898.db2.gz MUQYJCGLICMFGI-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@@H]1CC(c2cnnn2C)=C[C@H](O)C1 307540136 346100909 /nfs/dbraw/zinc/10/09/09/346100909.db2.gz VMKFWBLIXBAQTA-VXNVDRBHSA-N 0 0 193.250 0.989 10 0 ACAERN CO[C@H](C)C(=O)NN1CCCC1 307540723 346100994 /nfs/dbraw/zinc/10/09/94/346100994.db2.gz WKPALBDWLOYRJI-SSDOTTSWSA-N 0 0 172.228 0.148 10 0 ACAERN Nc1nc(NC[C@@H]2CCC=CO2)n[nH]1 307540160 346101014 /nfs/dbraw/zinc/10/10/14/346101014.db2.gz VOCZHYJJWWIEBA-LURJTMIESA-N 0 0 195.226 0.492 10 0 ACAERN C[C@H]1CC(c2cnnn2C)=C[C@H](O)C1 307540134 346101018 /nfs/dbraw/zinc/10/10/18/346101018.db2.gz VMKFWBLIXBAQTA-IONNQARKSA-N 0 0 193.250 0.989 10 0 ACAERN N[C@H](C1=COCC1)c1ncccn1 307540602 346101031 /nfs/dbraw/zinc/10/10/31/346101031.db2.gz MYPXMFLOECZAMR-MRVPVSSYSA-N 0 0 177.207 0.781 10 0 ACAERN N[C@H](c1ccsn1)c1ncccn1 307540282 346101037 /nfs/dbraw/zinc/10/10/37/346101037.db2.gz QXMQVBPEOOEQGQ-SSDOTTSWSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1cc(C(=O)[C@@H]2CCCS2)nn1 307541072 346101288 /nfs/dbraw/zinc/10/12/88/346101288.db2.gz RTRQSSLOSGVJMP-ZETCQYMHSA-N 0 0 197.263 0.893 10 0 ACAERN O=c1[nH]ccn1CC1=CCCOC1 307541713 346101291 /nfs/dbraw/zinc/10/12/91/346101291.db2.gz XZENLOYVIXESAS-UHFFFAOYSA-N 0 0 180.207 0.523 10 0 ACAERN Cc1nc(C(=N)N2CCOCC2)co1 307541082 346101332 /nfs/dbraw/zinc/10/13/32/346101332.db2.gz RVKRTHHVPXFRSU-UHFFFAOYSA-N 0 0 195.222 0.641 10 0 ACAERN FCCn1cnnc1Cl 307541099 346101360 /nfs/dbraw/zinc/10/13/60/346101360.db2.gz NOQNYFJYDUNBMB-UHFFFAOYSA-N 0 0 149.556 0.901 10 0 ACAERN C[N@@H+]1CC[C@@H](Oc2nccnc2N)C1 307541751 346101466 /nfs/dbraw/zinc/10/14/66/346101466.db2.gz YETDSEWEQONLTJ-SSDOTTSWSA-N 0 0 194.238 0.142 10 0 ACAERN CCN1CC(=O)N[C@H]1c1ccc[nH]1 307540983 346101474 /nfs/dbraw/zinc/10/14/74/346101474.db2.gz RJYPPLRNITYYLO-SECBINFHSA-N 0 0 179.223 0.465 10 0 ACAERN Cn1cc(C(=O)[C@H]2CCCS2)nn1 307541071 346101488 /nfs/dbraw/zinc/10/14/88/346101488.db2.gz RTRQSSLOSGVJMP-SSDOTTSWSA-N 0 0 197.263 0.893 10 0 ACAERN CCN1CC(=O)N[C@@H]1c1ccc[nH]1 307540986 346101559 /nfs/dbraw/zinc/10/15/59/346101559.db2.gz RJYPPLRNITYYLO-VIFPVBQESA-N 0 0 179.223 0.465 10 0 ACAERN Cn1ccc([C@H](NN)c2ccc[nH]2)n1 307542114 346101876 /nfs/dbraw/zinc/10/18/76/346101876.db2.gz YQEGMNKPFSFDRC-SECBINFHSA-N 0 0 191.238 0.301 10 0 ACAERN C[C@H]1C[C@@H]1c1nc(CO)cc(=O)[nH]1 307542306 346101891 /nfs/dbraw/zinc/10/18/91/346101891.db2.gz TWDVDQJVZCLXTG-FSPLSTOPSA-N 0 0 180.207 0.798 10 0 ACAERN CCC(=O)NCc1ncccc1O 307542008 346101909 /nfs/dbraw/zinc/10/19/09/346101909.db2.gz SXJHCFACCWFCPE-UHFFFAOYSA-N 0 0 180.207 0.813 10 0 ACAERN O=C1CC(C(=O)Nc2ccon2)C1 307541842 346102048 /nfs/dbraw/zinc/10/20/48/346102048.db2.gz SKXFQFLMEUUUQB-UHFFFAOYSA-N 0 0 180.163 0.592 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12CNC(=O)[C@H]2C 307542482 346102357 /nfs/dbraw/zinc/10/23/57/346102357.db2.gz QDTXXRYNBGUIRR-BDNRQGISSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1C[C@]2(CNC(=O)[C@@H]2C)[C@@H](C)O1 307542485 346102374 /nfs/dbraw/zinc/10/23/74/346102374.db2.gz QDTXXRYNBGUIRR-IBCQBUCCSA-N 0 0 183.251 0.936 10 0 ACAERN Cn1cnnc1[C@@H](N)c1cscn1 307542884 346102416 /nfs/dbraw/zinc/10/24/16/346102416.db2.gz AWFXMECXAREIPW-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1C[C@@H]1c1nc(CO)cc(=O)[nH]1 307542308 346102429 /nfs/dbraw/zinc/10/24/29/346102429.db2.gz TWDVDQJVZCLXTG-VDTYLAMSSA-N 0 0 180.207 0.798 10 0 ACAERN Cn1cnnc1[C@H](N)c1cscn1 307542893 346102473 /nfs/dbraw/zinc/10/24/73/346102473.db2.gz AWFXMECXAREIPW-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1C[C@H]1c1nc(CO)cc(=O)[nH]1 307542307 346102598 /nfs/dbraw/zinc/10/25/98/346102598.db2.gz TWDVDQJVZCLXTG-IYSWYEEDSA-N 0 0 180.207 0.798 10 0 ACAERN CCCc1nc(N)nc(NC)n1 307542558 346102604 /nfs/dbraw/zinc/10/26/04/346102604.db2.gz ZMXDHLDRIYAYHY-UHFFFAOYSA-N 0 0 167.216 0.448 10 0 ACAERN CNCc1noc(C2=COCCO2)n1 307542995 346102617 /nfs/dbraw/zinc/10/26/17/346102617.db2.gz JMVCAPIWEXNEKW-UHFFFAOYSA-N 0 0 197.194 0.134 10 0 ACAERN C[C@@H]1C(=O)NC[C@]12C[C@@H](C)O[C@@H]2C 307542484 346102662 /nfs/dbraw/zinc/10/26/62/346102662.db2.gz QDTXXRYNBGUIRR-FDDDBJFASA-N 0 0 183.251 0.936 10 0 ACAERN CCCN1C(=O)C2(CC2)NC1=S 307542840 346102670 /nfs/dbraw/zinc/10/26/70/346102670.db2.gz UINCAOVXGRETAS-UHFFFAOYSA-N 0 0 184.264 0.646 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12CNC(=O)[C@@H]2C 307542483 346102675 /nfs/dbraw/zinc/10/26/75/346102675.db2.gz QDTXXRYNBGUIRR-CHIQAWFVSA-N 0 0 183.251 0.936 10 0 ACAERN CC1CN(C(=O)c2c[nH]cn2)C1 307543597 346102854 /nfs/dbraw/zinc/10/28/54/346102854.db2.gz UYMQTRDHCGDDHM-UHFFFAOYSA-N 0 0 165.196 0.502 10 0 ACAERN C[C@@]1(Cc2csnn2)CCC(=O)N1 307543670 346102911 /nfs/dbraw/zinc/10/29/11/346102911.db2.gz FONTZCNFMIWINY-QMMMGPOBSA-N 0 0 197.263 0.749 10 0 ACAERN COc1cc(NN)c(F)cn1 307543357 346103014 /nfs/dbraw/zinc/10/30/14/346103014.db2.gz RKOGBEPOAIEBET-UHFFFAOYSA-N 0 0 157.148 0.515 10 0 ACAERN C[C@]1(Cc2csnn2)CCC(=O)N1 307543669 346102971 /nfs/dbraw/zinc/10/29/71/346102971.db2.gz FONTZCNFMIWINY-MRVPVSSYSA-N 0 0 197.263 0.749 10 0 ACAERN Cn1cc(Cl)c(CNC#N)n1 307543501 346102983 /nfs/dbraw/zinc/10/29/83/346102983.db2.gz AFKJGXATDPFSKZ-UHFFFAOYSA-N 0 0 170.603 0.644 10 0 ACAERN CCNC(=O)NC(=O)c1ccco1 307543188 346102985 /nfs/dbraw/zinc/10/29/85/346102985.db2.gz ATOGQYTUTABNFW-UHFFFAOYSA-N 0 0 182.179 0.739 10 0 ACAERN COc1cc(CNC#N)sn1 307543070 346103068 /nfs/dbraw/zinc/10/30/68/346103068.db2.gz UPXWUWARNCSVMG-UHFFFAOYSA-N 0 0 169.209 0.722 10 0 ACAERN C[S@@](=O)Nc1ccc(N)cc1O 307543999 346103118 /nfs/dbraw/zinc/10/31/18/346103118.db2.gz FXVLWXAUAINKMW-GFCCVEGCSA-N 0 0 186.236 0.680 10 0 ACAERN OCCCNc1cc2nccc-2[n-][nH+]1 307543125 346103122 /nfs/dbraw/zinc/10/31/22/346103122.db2.gz ARRCMNKJSLVRMK-UHFFFAOYSA-N 0 0 192.222 0.752 10 0 ACAERN C[S@](=O)Nc1ccc(N)cc1O 307544000 346103133 /nfs/dbraw/zinc/10/31/33/346103133.db2.gz FXVLWXAUAINKMW-LBPRGKRZSA-N 0 0 186.236 0.680 10 0 ACAERN CCCON=c1nc(N)[nH]s1 307543997 346103160 /nfs/dbraw/zinc/10/31/60/346103160.db2.gz FXKFFYOHJZCTCR-UHFFFAOYSA-N 0 0 174.229 0.874 10 0 ACAERN NCC(F)(F)c1nnc2n1CCC2 307543280 346103163 /nfs/dbraw/zinc/10/31/63/346103163.db2.gz URSYYUAXTJSGRE-UHFFFAOYSA-N 0 0 188.181 0.275 10 0 ACAERN COCc1ncc[nH]c1=O 307544836 346103301 /nfs/dbraw/zinc/10/33/01/346103301.db2.gz WVXQYJTYTMABEQ-UHFFFAOYSA-N 0 0 140.142 0.329 10 0 ACAERN COC1CC(Nc2ncnc(N)n2)C1 307544348 346103366 /nfs/dbraw/zinc/10/33/66/346103366.db2.gz GXLRGIIJGSAIQT-UHFFFAOYSA-N 0 0 195.226 0.043 10 0 ACAERN CC1(C)SC[C@H]1n1cnc(N)n1 307544925 346103420 /nfs/dbraw/zinc/10/34/20/346103420.db2.gz IZQGEPJMIHUZCQ-RXMQYKEDSA-N 0 0 184.268 0.927 10 0 ACAERN Cn1ncnc1C(=O)C1(C)CC1 307544245 346103492 /nfs/dbraw/zinc/10/34/92/346103492.db2.gz VUJZARMZUQNETH-UHFFFAOYSA-N 0 0 165.196 0.798 10 0 ACAERN CN(C)C(C)(C)c1nc(O)c[nH]1 307544606 346103557 /nfs/dbraw/zinc/10/35/57/346103557.db2.gz HRMGCIYBFJMBHH-UHFFFAOYSA-N 0 0 169.228 0.912 10 0 ACAERN CC1(C)SC[C@@H]1n1cnc(N)n1 307544926 346103793 /nfs/dbraw/zinc/10/37/93/346103793.db2.gz IZQGEPJMIHUZCQ-YFKPBYRVSA-N 0 0 184.268 0.927 10 0 ACAERN CO[C@@H]1CC[C@@H](n2cnc(N)n2)C1 307545274 346103888 /nfs/dbraw/zinc/10/38/88/346103888.db2.gz JJNFTPTUMMYBFT-RNFRBKRXSA-N 0 0 182.227 0.600 10 0 ACAERN CC1CN(S(=O)(=O)CC2CC2)C1 307545742 346103914 /nfs/dbraw/zinc/10/39/14/346103914.db2.gz YIKORNRZLWUFBR-UHFFFAOYSA-N 0 0 189.280 0.678 10 0 ACAERN Cc1nc(N)ccc1C(N)=S 307545350 346103916 /nfs/dbraw/zinc/10/39/16/346103916.db2.gz JRYVQCRWQMRJEO-UHFFFAOYSA-N 0 0 167.237 0.606 10 0 ACAERN CO[C@@H]1CC[C@H](n2cnc(N)n2)C1 307545273 346103946 /nfs/dbraw/zinc/10/39/46/346103946.db2.gz JJNFTPTUMMYBFT-NKWVEPMBSA-N 0 0 182.227 0.600 10 0 ACAERN CO[C@H]1CC[C@H](n2cnc(N)n2)C1 307545272 346104052 /nfs/dbraw/zinc/10/40/52/346104052.db2.gz JJNFTPTUMMYBFT-BQBZGAKWSA-N 0 0 182.227 0.600 10 0 ACAERN Nc1cc(N2CCC2)sn1 307545087 346104103 /nfs/dbraw/zinc/10/41/03/346104103.db2.gz AIXZTMFZOUFDMN-UHFFFAOYSA-N 0 0 155.226 0.935 10 0 ACAERN CO[C@H]1CC[C@@H](n2cnc(N)n2)C1 307545275 346104136 /nfs/dbraw/zinc/10/41/36/346104136.db2.gz JJNFTPTUMMYBFT-RQJHMYQMSA-N 0 0 182.227 0.600 10 0 ACAERN O=C1CNCN1[C@@H]1CCCC1(F)F 307546067 346104675 /nfs/dbraw/zinc/10/46/75/346104675.db2.gz YZAHSBKUBNPXAL-ZCFIWIBFSA-N 0 0 190.193 0.564 10 0 ACAERN O=C1CNCN1[C@H]1CCCC1(F)F 307546066 346104744 /nfs/dbraw/zinc/10/47/44/346104744.db2.gz YZAHSBKUBNPXAL-LURJTMIESA-N 0 0 190.193 0.564 10 0 ACAERN CC(F)(F)c1nc(N)n[nH]1 307547259 346105063 /nfs/dbraw/zinc/10/50/63/346105063.db2.gz SPDUHXMKXOWEAY-UHFFFAOYSA-N 0 0 148.116 0.499 10 0 ACAERN FCCNc1nccn2cnnc12 307547511 346105115 /nfs/dbraw/zinc/10/51/15/346105115.db2.gz BCAFYICOWPYYDX-UHFFFAOYSA-N 0 0 181.174 0.506 10 0 ACAERN CC1(NC(=O)[C@@H]2[C@@H]3CCO[C@@H]32)CC1 307547128 346105293 /nfs/dbraw/zinc/10/52/93/346105293.db2.gz LFBUNQVSFAKAJY-RNJXMRFFSA-N 0 0 181.235 0.690 10 0 ACAERN CC1(NC(=O)[C@@H]2[C@H]3CCO[C@H]32)CC1 307547124 346105306 /nfs/dbraw/zinc/10/53/06/346105306.db2.gz LFBUNQVSFAKAJY-BWZBUEFSSA-N 0 0 181.235 0.690 10 0 ACAERN CCC1(N2CC(=O)NC2=O)CC1 307547845 346105666 /nfs/dbraw/zinc/10/56/66/346105666.db2.gz NUPCBZQLFRGTLR-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN CC[C@]1(C)NC(=O)[C@H](C)N1 307548256 346105679 /nfs/dbraw/zinc/10/56/79/346105679.db2.gz MBEREPDQNMCJPD-FSPLSTOPSA-N 0 0 142.202 0.221 10 0 ACAERN O=c1cc(-c2ccns2)cn[nH]1 307547639 346105777 /nfs/dbraw/zinc/10/57/77/346105777.db2.gz UBBKTKGELYGZEN-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@@H](C)N1 307548257 346105823 /nfs/dbraw/zinc/10/58/23/346105823.db2.gz MBEREPDQNMCJPD-IYSWYEEDSA-N 0 0 142.202 0.221 10 0 ACAERN CC[C@]1(C)NC(=O)[C@@H](C)N1 307548258 346105832 /nfs/dbraw/zinc/10/58/32/346105832.db2.gz MBEREPDQNMCJPD-VDTYLAMSSA-N 0 0 142.202 0.221 10 0 ACAERN Cc1noc([N-]C2(C)C[NH2+]C2)n1 307548076 346105854 /nfs/dbraw/zinc/10/58/54/346105854.db2.gz UHLGHRKGFBVQPZ-UHFFFAOYSA-N 0 0 168.200 0.152 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@H](C)N1 307548255 346105862 /nfs/dbraw/zinc/10/58/62/346105862.db2.gz MBEREPDQNMCJPD-CAHLUQPWSA-N 0 0 142.202 0.221 10 0 ACAERN NC(=O)N1C[C@H]2CC=CC[C@@H]2C1 307549430 346106174 /nfs/dbraw/zinc/10/61/74/346106174.db2.gz NONSJGDZBLZDKZ-HTQZYQBOSA-N 0 0 166.224 0.963 10 0 ACAERN Cc1nnc([C@H]2CCC(=O)C2)n1C 307549491 346106676 /nfs/dbraw/zinc/10/66/76/346106676.db2.gz WRTSVMGJYKONHC-ZETCQYMHSA-N 0 0 179.223 0.960 10 0 ACAERN Cc1nnc([C@@H]2CCC(=O)C2)n1C 307549490 346106711 /nfs/dbraw/zinc/10/67/11/346106711.db2.gz WRTSVMGJYKONHC-SSDOTTSWSA-N 0 0 179.223 0.960 10 0 ACAERN NC(=O)N1C[C@@H]2CC=CC[C@H]2C1 307549431 346106763 /nfs/dbraw/zinc/10/67/63/346106763.db2.gz NONSJGDZBLZDKZ-YUMQZZPRSA-N 0 0 166.224 0.963 10 0 ACAERN C[C@@H]1C(=O)N(C[C@H]2CO2)[C@@H](C)[C@H]1C 307550509 346107209 /nfs/dbraw/zinc/10/72/09/346107209.db2.gz XTXUBUDRWQLYSZ-JBDRJPRFSA-N 0 0 183.251 0.888 10 0 ACAERN Cn1nc(C[C@@H]2CCOC2)[nH]c1=S 307550230 346107248 /nfs/dbraw/zinc/10/72/48/346107248.db2.gz OJLCYCDMAZKLFN-LURJTMIESA-N 0 0 199.279 0.683 10 0 ACAERN Nc1nc(NCC(F)F)ncc1F 307550703 346107310 /nfs/dbraw/zinc/10/73/10/346107310.db2.gz OSTWQSRAELIBMR-UHFFFAOYSA-N 0 0 192.144 0.875 10 0 ACAERN CNC(=O)[C@H]1CCO[C@H]1C(C)C 307550746 346107338 /nfs/dbraw/zinc/10/73/38/346107338.db2.gz OXVVWUMQFWIHPM-YUMQZZPRSA-N 0 0 171.240 0.794 10 0 ACAERN Cn1ncc(C[C@H]2CCCC2=O)n1 307551195 346107346 /nfs/dbraw/zinc/10/73/46/346107346.db2.gz PHDGVMNILGRSIK-SSDOTTSWSA-N 0 0 179.223 0.727 10 0 ACAERN CCN(C(C)=O)c1ncc[nH]1 307550387 346107349 /nfs/dbraw/zinc/10/73/49/346107349.db2.gz ORGZUUHTRKACPW-UHFFFAOYSA-N 0 0 153.185 0.783 10 0 ACAERN CNC(=O)[C@H]1CCO[C@@H]1C(C)C 307550744 346107354 /nfs/dbraw/zinc/10/73/54/346107354.db2.gz OXVVWUMQFWIHPM-JGVFFNPUSA-N 0 0 171.240 0.794 10 0 ACAERN CNC(=O)[C@@H]1CCO[C@H]1C(C)C 307550745 346107385 /nfs/dbraw/zinc/10/73/85/346107385.db2.gz OXVVWUMQFWIHPM-SFYZADRCSA-N 0 0 171.240 0.794 10 0 ACAERN C[C@@H]1C(=O)N(C[C@H]2CO2)[C@H](C)[C@@H]1C 307550511 346107411 /nfs/dbraw/zinc/10/74/11/346107411.db2.gz XTXUBUDRWQLYSZ-XAVMHZPKSA-N 0 0 183.251 0.888 10 0 ACAERN CNC(=O)[C@@H]1CCO[C@@H]1C(C)C 307550743 346107422 /nfs/dbraw/zinc/10/74/22/346107422.db2.gz OXVVWUMQFWIHPM-HTQZYQBOSA-N 0 0 171.240 0.794 10 0 ACAERN Cn1nc(C[C@H]2CCOC2)[nH]c1=S 307550231 346107435 /nfs/dbraw/zinc/10/74/35/346107435.db2.gz OJLCYCDMAZKLFN-ZCFIWIBFSA-N 0 0 199.279 0.683 10 0 ACAERN NC(=O)CSc1cccnn1 307550246 346107446 /nfs/dbraw/zinc/10/74/46/346107446.db2.gz OLPYIIAQXXBVTG-UHFFFAOYSA-N 0 0 169.209 0.054 10 0 ACAERN C[C@@H]1C(=O)N(C[C@H]2CO2)[C@H](C)[C@H]1C 307550510 346107448 /nfs/dbraw/zinc/10/74/48/346107448.db2.gz XTXUBUDRWQLYSZ-MAUMQABQSA-N 0 0 183.251 0.888 10 0 ACAERN OCC[C@H]1CCCN1c1ccncn1 307550913 346107452 /nfs/dbraw/zinc/10/74/52/346107452.db2.gz YGMYYXPDSHSDBS-SECBINFHSA-N 0 0 193.250 0.828 10 0 ACAERN OCC[C@@H]1CCCN1c1ccncn1 307550914 346107454 /nfs/dbraw/zinc/10/74/54/346107454.db2.gz YGMYYXPDSHSDBS-VIFPVBQESA-N 0 0 193.250 0.828 10 0 ACAERN Cn1cc(-c2cn[nH]c(=S)c2)nn1 307551317 346107785 /nfs/dbraw/zinc/10/77/85/346107785.db2.gz YXIDQKXBIHSHLK-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN CC1(NC(=O)[C@H]2CCO2)CCC1 307551302 346107854 /nfs/dbraw/zinc/10/78/54/346107854.db2.gz PMJCLCAKQMOTHQ-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN CC(C)[NH+]1CC(C)(C(=O)[O-])C1 307551333 346107860 /nfs/dbraw/zinc/10/78/60/346107860.db2.gz YXTKUTSDNDNMGL-UHFFFAOYSA-N 0 0 157.213 0.801 10 0 ACAERN C=CC(=O)N[C@H](C)C(F)F 307551623 346107864 /nfs/dbraw/zinc/10/78/64/346107864.db2.gz SZJVBGGTTWQKJA-SCSAIBSYSA-N 0 0 149.140 0.942 10 0 ACAERN CC1(NC(=O)[C@@H]2CCO2)CCC1 307551304 346107886 /nfs/dbraw/zinc/10/78/86/346107886.db2.gz PMJCLCAKQMOTHQ-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN Cn1ncc(C[C@@H]2CCCC2=O)n1 307551196 346107892 /nfs/dbraw/zinc/10/78/92/346107892.db2.gz PHDGVMNILGRSIK-ZETCQYMHSA-N 0 0 179.223 0.727 10 0 ACAERN CNC1=NC2(CC(C)(C)C2)C(=O)N1 307551380 346107996 /nfs/dbraw/zinc/10/79/96/346107996.db2.gz SHEKDFXMRPCHGS-UHFFFAOYSA-N 0 0 181.239 0.250 10 0 ACAERN C=CC(=O)N[C@@H](C)C(F)F 307551621 346108082 /nfs/dbraw/zinc/10/80/82/346108082.db2.gz SZJVBGGTTWQKJA-BYPYZUCNSA-N 0 0 149.140 0.942 10 0 ACAERN Cc1[nH]c(C(N)=O)c(C)c1[C@H](C)O 307552836 346108184 /nfs/dbraw/zinc/10/81/84/346108184.db2.gz QQCMETLWTWPSAT-LURJTMIESA-N 0 0 182.223 0.784 10 0 ACAERN C[C@@H](O)c1nc(C2(C)CC2)n[nH]1 307551926 346108420 /nfs/dbraw/zinc/10/84/20/346108420.db2.gz ZQQJEDBOSVZQJJ-RXMQYKEDSA-N 0 0 167.212 0.910 10 0 ACAERN CNc1nc(Cl)nc(N2CCC2)n1 307552285 346108502 /nfs/dbraw/zinc/10/85/02/346108502.db2.gz CGPFPBXZDZEVDQ-UHFFFAOYSA-N 0 0 199.645 0.777 10 0 ACAERN Cc1[nH]c(C(N)=O)c(C)c1[C@@H](C)O 307552839 346108510 /nfs/dbraw/zinc/10/85/10/346108510.db2.gz QQCMETLWTWPSAT-ZCFIWIBFSA-N 0 0 182.223 0.784 10 0 ACAERN C[C@H](O)c1nc(C2(C)CC2)n[nH]1 307551927 346108542 /nfs/dbraw/zinc/10/85/42/346108542.db2.gz ZQQJEDBOSVZQJJ-YFKPBYRVSA-N 0 0 167.212 0.910 10 0 ACAERN CCN1CC(N2C(=S)N=NC2C)C1 307552127 346108570 /nfs/dbraw/zinc/10/85/70/346108570.db2.gz JZSGJESHGNKMJE-UHFFFAOYSA-N 0 0 198.295 0.752 10 0 ACAERN Cn1nnc([C@@H](O)C2CCCC2)n1 307553930 346108799 /nfs/dbraw/zinc/10/87/99/346108799.db2.gz LWPYYLTWCJYZSK-ZETCQYMHSA-N 0 0 182.227 0.434 10 0 ACAERN NN[C@@H](c1ccc[nH]1)C1CC1 307553952 346108832 /nfs/dbraw/zinc/10/88/32/346108832.db2.gz RVXVHEXTTBMVBQ-MRVPVSSYSA-N 0 0 151.213 0.929 10 0 ACAERN Cn1ncc(NC(N)=O)c1C1CC1 307553603 346108846 /nfs/dbraw/zinc/10/88/46/346108846.db2.gz RMGNAMORUNXZGB-UHFFFAOYSA-N 0 0 180.211 0.788 10 0 ACAERN CCNC(=O)Nc1c[nH]nc1C 307553591 346108861 /nfs/dbraw/zinc/10/88/61/346108861.db2.gz RLVZPRORAWMSBG-UHFFFAOYSA-N 0 0 168.200 0.860 10 0 ACAERN Cn1nnc([C@H](O)C2CCCC2)n1 307553929 346108919 /nfs/dbraw/zinc/10/89/19/346108919.db2.gz LWPYYLTWCJYZSK-SSDOTTSWSA-N 0 0 182.227 0.434 10 0 ACAERN Cc1ccc(CNC=O)nc1C 307552923 346108992 /nfs/dbraw/zinc/10/89/92/346108992.db2.gz VEYZPWWWDMXYLA-UHFFFAOYSA-N 0 0 164.208 0.944 10 0 ACAERN CSCC(=O)Nc1cnoc1 307553905 346109018 /nfs/dbraw/zinc/10/90/18/346109018.db2.gz LTZZRHINMAXTSI-UHFFFAOYSA-N 0 0 172.209 0.976 10 0 ACAERN CC1(O)CN(c2cccc(N)c2)C1 307553080 346109096 /nfs/dbraw/zinc/10/90/96/346109096.db2.gz LBBREKROGPTEFJ-UHFFFAOYSA-N 0 0 178.235 0.840 10 0 ACAERN CC[C@@](C)(Nc1ccncn1)C(N)=O 307554494 346109457 /nfs/dbraw/zinc/10/94/57/346109457.db2.gz WYTPQGJLLHYNDS-SECBINFHSA-N 0 0 194.238 0.543 10 0 ACAERN CN1CC(=O)NC12CCCC2 307553958 346109474 /nfs/dbraw/zinc/10/94/74/346109474.db2.gz LYGHFCYDDADLNY-UHFFFAOYSA-N 0 0 154.213 0.318 10 0 ACAERN CCc1nn(C)cc1N[C@H](C)CO 307554202 346109532 /nfs/dbraw/zinc/10/95/32/346109532.db2.gz GIXIVVKDGGRKLD-SSDOTTSWSA-N 0 0 183.255 0.775 10 0 ACAERN CC[C@](C)(Nc1ccncn1)C(N)=O 307554495 346109549 /nfs/dbraw/zinc/10/95/49/346109549.db2.gz WYTPQGJLLHYNDS-VIFPVBQESA-N 0 0 194.238 0.543 10 0 ACAERN NN[C@H](c1ccc[nH]1)C1CC1 307553962 346109578 /nfs/dbraw/zinc/10/95/78/346109578.db2.gz RVXVHEXTTBMVBQ-QMMMGPOBSA-N 0 0 151.213 0.929 10 0 ACAERN CC(=O)c1ccn(CCO)n1 307554277 346109667 /nfs/dbraw/zinc/10/96/67/346109667.db2.gz MDRXHARYAMREQK-UHFFFAOYSA-N 0 0 154.169 0.078 10 0 ACAERN Cc1ncc(-c2cc[nH]c(=O)n2)n1C 307554670 346109694 /nfs/dbraw/zinc/10/96/94/346109694.db2.gz APWCZEREWOVKES-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN O=C(C(F)F)N1Cc2c[nH]nc2C1 307554125 346109695 /nfs/dbraw/zinc/10/96/95/346109695.db2.gz SABCLGPITHQQJW-UHFFFAOYSA-N 0 0 187.149 0.517 10 0 ACAERN CCc1nn(C)cc1N[C@@H](C)CO 307554203 346109704 /nfs/dbraw/zinc/10/97/04/346109704.db2.gz GIXIVVKDGGRKLD-ZETCQYMHSA-N 0 0 183.255 0.775 10 0 ACAERN COC(C)(C)c1nc(C)n(N)c1N 307554073 346109706 /nfs/dbraw/zinc/10/97/06/346109706.db2.gz WMRCOEVLIXJXAY-UHFFFAOYSA-N 0 0 184.243 0.369 10 0 ACAERN CC[C@]1([C@H]2C[C@H]2C)OC(N)=NC1=O 307555989 346110391 /nfs/dbraw/zinc/11/03/91/346110391.db2.gz YLAZVMXOPWSTAF-QIOHGKGESA-N 0 0 182.223 0.663 10 0 ACAERN Clc1ccc(N2CCCN2)nn1 307556397 346110398 /nfs/dbraw/zinc/11/03/98/346110398.db2.gz UMERKZLWQMRJOK-UHFFFAOYSA-N 0 0 184.630 0.845 10 0 ACAERN COc1ncccc1C(=O)[C@@H](C)O 307556411 346110433 /nfs/dbraw/zinc/11/04/33/346110433.db2.gz UNAXJTLZMRKSIK-ZCFIWIBFSA-N 0 0 181.191 0.654 10 0 ACAERN CC[C@]1([C@@H]2C[C@H]2C)OC(N)=NC1=O 307555988 346110441 /nfs/dbraw/zinc/11/04/41/346110441.db2.gz YLAZVMXOPWSTAF-HCVRKRLWSA-N 0 0 182.223 0.663 10 0 ACAERN CC[C@]1([C@@H]2C[C@@H]2C)OC(N)=NC1=O 307555987 346110532 /nfs/dbraw/zinc/11/05/32/346110532.db2.gz YLAZVMXOPWSTAF-CCGCGBOQSA-N 0 0 182.223 0.663 10 0 ACAERN O=C1CSC(N2CC[C@@H](O)C2)=N1 307555745 346110625 /nfs/dbraw/zinc/11/06/25/346110625.db2.gz ISXPKTODSDQSEQ-RXMQYKEDSA-N 0 0 186.236 0.420 10 0 ACAERN O=C1CSC(N2CC[C@H](O)C2)=N1 307555748 346110657 /nfs/dbraw/zinc/11/06/57/346110657.db2.gz ISXPKTODSDQSEQ-YFKPBYRVSA-N 0 0 186.236 0.420 10 0 ACAERN COc1ncccc1C(=O)[C@H](C)O 307556410 346110663 /nfs/dbraw/zinc/11/06/63/346110663.db2.gz UNAXJTLZMRKSIK-LURJTMIESA-N 0 0 181.191 0.654 10 0 ACAERN CC1(C)SC[C@H]1N1CNCC1=O 307556050 346110689 /nfs/dbraw/zinc/11/06/89/346110689.db2.gz YRUDWCDEECKUHJ-ZCFIWIBFSA-N 0 0 186.280 0.270 10 0 ACAERN CC[C@]1([C@H]2C[C@@H]2C)OC(N)=NC1=O 307555986 346110707 /nfs/dbraw/zinc/11/07/07/346110707.db2.gz YLAZVMXOPWSTAF-ATVXKPNKSA-N 0 0 182.223 0.663 10 0 ACAERN O=C1CCN(c2nncs2)C1 307555741 346110708 /nfs/dbraw/zinc/11/07/08/346110708.db2.gz ISKILHREHXURLQ-UHFFFAOYSA-N 0 0 169.209 0.317 10 0 ACAERN C[C@@H]1C[C@@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307556502 346111053 /nfs/dbraw/zinc/11/10/53/346111053.db2.gz YZOOPPDCDDETIO-WUCZRCLBSA-N 0 0 171.196 0.040 10 0 ACAERN Cc1ncc(C(N)=S)c(N(C)C)n1 307557013 346111060 /nfs/dbraw/zinc/11/10/60/346111060.db2.gz ZQOHDKSWOVOONO-UHFFFAOYSA-N 0 0 196.279 0.485 10 0 ACAERN CC1(C)SC[C@H]1NC(N)=O 307556769 346111088 /nfs/dbraw/zinc/11/10/88/346111088.db2.gz UQOMBQLVCBDDEZ-SCSAIBSYSA-N 0 0 160.242 0.549 10 0 ACAERN C[C@H]1C[C@@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307556499 346111133 /nfs/dbraw/zinc/11/11/33/346111133.db2.gz YZOOPPDCDDETIO-AJFYLEMGSA-N 0 0 171.196 0.040 10 0 ACAERN CC(C)C(=O)C1COCCOC1 307556531 346111220 /nfs/dbraw/zinc/11/12/20/346111220.db2.gz ZFJCLNRZNZJUPD-UHFFFAOYSA-N 0 0 172.224 0.875 10 0 ACAERN C[C@H]1C[C@H](O)C[N@@H+]1/C=C/C(=O)[O-] 307556501 346111271 /nfs/dbraw/zinc/11/12/71/346111271.db2.gz YZOOPPDCDDETIO-VHJVCUAWSA-N 0 0 171.196 0.040 10 0 ACAERN C[C@H]1CCC[C@@]1(O)Cn1cc[nH]c1=O 307557763 346111575 /nfs/dbraw/zinc/11/15/75/346111575.db2.gz LLZGGKKHLFKRST-WCBMZHEXSA-N 0 0 196.250 0.728 10 0 ACAERN C[C@@H]1CCC[C@]1(O)Cn1cc[nH]c1=O 307557761 346111663 /nfs/dbraw/zinc/11/16/63/346111663.db2.gz LLZGGKKHLFKRST-SCZZXKLOSA-N 0 0 196.250 0.728 10 0 ACAERN OC[C@H](NO)c1cc(F)ccc1F 307558112 346111763 /nfs/dbraw/zinc/11/17/63/346111763.db2.gz VVWYUKYCVFDSMX-QMMMGPOBSA-N 0 0 189.161 0.977 10 0 ACAERN CC(C)OC(=O)[C@@H](O)C1CC1 307557800 346111817 /nfs/dbraw/zinc/11/18/17/346111817.db2.gz CDMIPMMWVKADKV-ZETCQYMHSA-N 0 0 158.197 0.709 10 0 ACAERN C[C@@H]1CCC[C@@]1(O)Cn1cc[nH]c1=O 307557760 346111832 /nfs/dbraw/zinc/11/18/32/346111832.db2.gz LLZGGKKHLFKRST-PSASIEDQSA-N 0 0 196.250 0.728 10 0 ACAERN CNC(=O)c1cnn(C)c1C(F)F 307559954 346112692 /nfs/dbraw/zinc/11/26/92/346112692.db2.gz GNWAIVINCUNJMI-UHFFFAOYSA-N 0 0 189.165 0.717 10 0 ACAERN O=C1NCCC[C@@H]1Cc1cnns1 307559795 346112704 /nfs/dbraw/zinc/11/27/04/346112704.db2.gz XBMZDYBTGKLOMI-ZCFIWIBFSA-N 0 0 197.263 0.607 10 0 ACAERN O=C([O-])/C=C/[N@H+]1C[C@H]2C[C@H]2C1 307560217 346112959 /nfs/dbraw/zinc/11/29/59/346112959.db2.gz HHWOGGCKJHOWIK-OGKLNQJMSA-N 0 0 153.181 0.536 10 0 ACAERN O=C1NCCC[C@H]1Cc1cnns1 307559794 346112979 /nfs/dbraw/zinc/11/29/79/346112979.db2.gz XBMZDYBTGKLOMI-LURJTMIESA-N 0 0 197.263 0.607 10 0 ACAERN C[C@@H]1C[C@H]1[C@]1(C)NC(=O)NC1=O 307561156 346113100 /nfs/dbraw/zinc/11/31/00/346113100.db2.gz IRURBWIDYNAXSW-LRMHIPNDSA-N 0 0 168.196 0.241 10 0 ACAERN N#CN[C@H]1CCC[C@@H](CO)C1 307561361 346113191 /nfs/dbraw/zinc/11/31/91/346113191.db2.gz YRWXCLIMDPVKRU-SFYZADRCSA-N 0 0 154.213 0.608 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@]1(C)NC(=O)NC1=O 307561155 346113193 /nfs/dbraw/zinc/11/31/93/346113193.db2.gz IRURBWIDYNAXSW-GLDDHUGJSA-N 0 0 168.196 0.241 10 0 ACAERN N#CN[C@H]1CCC[C@H](CO)C1 307561362 346113252 /nfs/dbraw/zinc/11/32/52/346113252.db2.gz YRWXCLIMDPVKRU-YUMQZZPRSA-N 0 0 154.213 0.608 10 0 ACAERN C[C@@H]1C[C@H]1[C@@]1(C)NC(=O)NC1=O 307561157 346113302 /nfs/dbraw/zinc/11/33/02/346113302.db2.gz IRURBWIDYNAXSW-OKMMGKLZSA-N 0 0 168.196 0.241 10 0 ACAERN N#CN[C@@H]1CCC[C@@H](CO)C1 307561359 346113400 /nfs/dbraw/zinc/11/34/00/346113400.db2.gz YRWXCLIMDPVKRU-HTQZYQBOSA-N 0 0 154.213 0.608 10 0 ACAERN N#CN[C@@H]1CCC[C@H](CO)C1 307561360 346113405 /nfs/dbraw/zinc/11/34/05/346113405.db2.gz YRWXCLIMDPVKRU-JGVFFNPUSA-N 0 0 154.213 0.608 10 0 ACAERN C[C@@H]1C[C@@H]1[C@]1(C)NC(=O)NC1=O 307561154 346113511 /nfs/dbraw/zinc/11/35/11/346113511.db2.gz IRURBWIDYNAXSW-FOHZUACHSA-N 0 0 168.196 0.241 10 0 ACAERN COCC(=O)N[C@@H]1COCC1(C)C 307561964 346113728 /nfs/dbraw/zinc/11/37/28/346113728.db2.gz JXRCQAUABGXVQK-SSDOTTSWSA-N 0 0 187.239 0.174 10 0 ACAERN CNC(=O)N1CCC[C@@]12CCOC2 307561785 346113751 /nfs/dbraw/zinc/11/37/51/346113751.db2.gz YZQBJZHGNLNLBS-VIFPVBQESA-N 0 0 184.239 0.581 10 0 ACAERN O=C1CSC(c2ccncn2)=N1 307561843 346113759 /nfs/dbraw/zinc/11/37/59/346113759.db2.gz UMIPCIGGIKZPMG-UHFFFAOYSA-N 0 0 179.204 0.497 10 0 ACAERN Nc1nc(N[C@H]2CCOC2)ncc1F 307562559 346113873 /nfs/dbraw/zinc/11/38/73/346113873.db2.gz ZTWUCCRKAHVVPJ-YFKPBYRVSA-N 0 0 198.201 0.399 10 0 ACAERN Nc1nc(N[C@@H]2CCOC2)ncc1F 307562552 346113941 /nfs/dbraw/zinc/11/39/41/346113941.db2.gz ZTWUCCRKAHVVPJ-RXMQYKEDSA-N 0 0 198.201 0.399 10 0 ACAERN CNC(=O)N1CCC[C@]12CCOC2 307561782 346114017 /nfs/dbraw/zinc/11/40/17/346114017.db2.gz YZQBJZHGNLNLBS-SECBINFHSA-N 0 0 184.239 0.581 10 0 ACAERN NN[C@H](C1=COCC1)C1CCOCC1 307561803 346114044 /nfs/dbraw/zinc/11/40/44/346114044.db2.gz UEGAYJHPAOVJDK-JTQLQIEISA-N 0 0 198.266 0.549 10 0 ACAERN NN[C@@H](C1=COCC1)C1CCOCC1 307561804 346114117 /nfs/dbraw/zinc/11/41/17/346114117.db2.gz UEGAYJHPAOVJDK-SNVBAGLBSA-N 0 0 198.266 0.549 10 0 ACAERN COC1CN([C@@H]2CCCC(=O)C2)C1 307563530 346114380 /nfs/dbraw/zinc/11/43/80/346114380.db2.gz PHIVJBFRQPHNDH-MRVPVSSYSA-N 0 0 183.251 0.829 10 0 ACAERN Cc1c(C(N)=S)ccc(=O)n1C 307563561 346114409 /nfs/dbraw/zinc/11/44/09/346114409.db2.gz PLAFONPOWIUSMW-UHFFFAOYSA-N 0 0 182.248 0.328 10 0 ACAERN CC1(C)COC[C@@]12COC(N)=N2 307562956 346114418 /nfs/dbraw/zinc/11/44/18/346114418.db2.gz LVWWOUBSAFKODN-MRVPVSSYSA-N 0 0 170.212 0.127 10 0 ACAERN COC1CN([C@H]2CCCC(=O)C2)C1 307563532 346114553 /nfs/dbraw/zinc/11/45/53/346114553.db2.gz PHIVJBFRQPHNDH-QMMMGPOBSA-N 0 0 183.251 0.829 10 0 ACAERN CNc1cc(C(N)=S)nc(C)n1 307562836 346114579 /nfs/dbraw/zinc/11/45/79/346114579.db2.gz LSQLBLJHLVLEHJ-UHFFFAOYSA-N 0 0 182.252 0.461 10 0 ACAERN CC[C@@H](O)[C@H](C)NC#N 307563577 346114590 /nfs/dbraw/zinc/11/45/90/346114590.db2.gz POKCASTYBLPMTN-NTSWFWBYSA-N 0 0 128.175 0.216 10 0 ACAERN C[C@H](Nc1cncc(N)c1)[C@@H](C)O 307564383 346115067 /nfs/dbraw/zinc/11/50/67/346115067.db2.gz QFKKGSOJEKWMNK-NKWVEPMBSA-N 0 0 181.239 0.845 10 0 ACAERN CC1(C)COC[C@]12COC(N)=N2 307562957 346114771 /nfs/dbraw/zinc/11/47/71/346114771.db2.gz LVWWOUBSAFKODN-QMMMGPOBSA-N 0 0 170.212 0.127 10 0 ACAERN CC[C@@H](O)[C@@H](C)NC#N 307563578 346115014 /nfs/dbraw/zinc/11/50/14/346115014.db2.gz POKCASTYBLPMTN-PHDIDXHHSA-N 0 0 128.175 0.216 10 0 ACAERN CC[C@H](O)[C@@H](C)NC#N 307563579 346115128 /nfs/dbraw/zinc/11/51/28/346115128.db2.gz POKCASTYBLPMTN-RITPCOANSA-N 0 0 128.175 0.216 10 0 ACAERN CC[C@H](O)[C@H](C)NC#N 307563580 346115132 /nfs/dbraw/zinc/11/51/32/346115132.db2.gz POKCASTYBLPMTN-WDSKDSINSA-N 0 0 128.175 0.216 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1cncc(N)c1 307564387 346115136 /nfs/dbraw/zinc/11/51/36/346115136.db2.gz QFKKGSOJEKWMNK-RQJHMYQMSA-N 0 0 181.239 0.845 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cncc(N)c1 307564380 346115163 /nfs/dbraw/zinc/11/51/63/346115163.db2.gz QFKKGSOJEKWMNK-BQBZGAKWSA-N 0 0 181.239 0.845 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cncc(N)c1 307564385 346115213 /nfs/dbraw/zinc/11/52/13/346115213.db2.gz QFKKGSOJEKWMNK-RNFRBKRXSA-N 0 0 181.239 0.845 10 0 ACAERN Cc1cnc([C@@H](N)c2ncon2)s1 307565133 346115418 /nfs/dbraw/zinc/11/54/18/346115418.db2.gz MMVNYGTWXYXNAS-YFKPBYRVSA-N 0 0 196.235 0.883 10 0 ACAERN Cc1cnc([C@H](N)c2ncon2)s1 307565131 346115582 /nfs/dbraw/zinc/11/55/82/346115582.db2.gz MMVNYGTWXYXNAS-RXMQYKEDSA-N 0 0 196.235 0.883 10 0 ACAERN CC1(C)OCc2c1nc(N)[nH]c2=O 307564679 346115784 /nfs/dbraw/zinc/11/57/84/346115784.db2.gz ZHQGDHSTHCVWOE-UHFFFAOYSA-N 0 0 181.195 0.530 10 0 ACAERN C[C@@]1(C2CCC2)NC(=S)NC1=O 307565492 346115958 /nfs/dbraw/zinc/11/59/58/346115958.db2.gz MRTZXNIUNFZCEW-QMMMGPOBSA-N 0 0 184.264 0.961 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@]1(C)C[NH2+]C[C@H]1C(=O)[O-] 307565475 346115960 /nfs/dbraw/zinc/11/59/60/346115960.db2.gz MPBGHZSSBAADME-CHIQAWFVSA-N 0 0 183.251 0.953 10 0 ACAERN Cn1cnnc1-c1ccc(C=O)o1 307565756 346115963 /nfs/dbraw/zinc/11/59/63/346115963.db2.gz RVPDSCUIRIYPPA-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN C[C@@H]1C[C@@H]1[C@]1(C)C[NH2+]C[C@H]1C(=O)[O-] 307565478 346115967 /nfs/dbraw/zinc/11/59/67/346115967.db2.gz MPBGHZSSBAADME-VEVYYDQMSA-N 0 0 183.251 0.953 10 0 ACAERN Cc1c[nH]nc1-c1nc(N)n(C)n1 307565851 346115994 /nfs/dbraw/zinc/11/59/94/346115994.db2.gz NCJGPXSFGNFNRF-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@]1(C)C[NH2+]C[C@@H]1C(=O)[O-] 307565476 346116033 /nfs/dbraw/zinc/11/60/33/346116033.db2.gz MPBGHZSSBAADME-IBCQBUCCSA-N 0 0 183.251 0.953 10 0 ACAERN C[C@]1(C2CCC2)NC(=S)NC1=O 307565491 346116254 /nfs/dbraw/zinc/11/62/54/346116254.db2.gz MRTZXNIUNFZCEW-MRVPVSSYSA-N 0 0 184.264 0.961 10 0 ACAERN C[C@@H]1C[C@@H]1[C@]1(C)C[NH2+]C[C@@H]1C(=O)[O-] 307565477 346116341 /nfs/dbraw/zinc/11/63/41/346116341.db2.gz MPBGHZSSBAADME-JIOCBJNQSA-N 0 0 183.251 0.953 10 0 ACAERN NC(=O)[C@H]1C[C@H]1C1CC1 307566847 346116540 /nfs/dbraw/zinc/11/65/40/346116540.db2.gz DEGTWJVMNGRKKW-WDSKDSINSA-N 0 0 125.171 0.518 10 0 ACAERN NC(=O)[C@@H]1C[C@H]1C1CC1 307566845 346116590 /nfs/dbraw/zinc/11/65/90/346116590.db2.gz DEGTWJVMNGRKKW-NTSWFWBYSA-N 0 0 125.171 0.518 10 0 ACAERN Cn1cc(C(=O)C2CC2)nn1 307566115 346116787 /nfs/dbraw/zinc/11/67/87/346116787.db2.gz SEJJHAYOWKKMGS-UHFFFAOYSA-N 0 0 151.169 0.408 10 0 ACAERN NC(=O)[C@@H]1C[C@@H]1C1CC1 307566846 346116874 /nfs/dbraw/zinc/11/68/74/346116874.db2.gz DEGTWJVMNGRKKW-PHDIDXHHSA-N 0 0 125.171 0.518 10 0 ACAERN CC[C@@]1(N2CCNC2=O)CCOC1 307566471 346116901 /nfs/dbraw/zinc/11/69/01/346116901.db2.gz OEFJVTNAPFDKTH-SECBINFHSA-N 0 0 184.239 0.581 10 0 ACAERN CC[C@]1(N2CCNC2=O)CCOC1 307566472 346116911 /nfs/dbraw/zinc/11/69/11/346116911.db2.gz OEFJVTNAPFDKTH-VIFPVBQESA-N 0 0 184.239 0.581 10 0 ACAERN C[C@H]1CCCN(C(=O)CO)CC1 307566861 346117084 /nfs/dbraw/zinc/11/70/84/346117084.db2.gz DFNMMPSVXWARBL-QMMMGPOBSA-N 0 0 171.240 0.627 10 0 ACAERN CC(=O)NCc1c(C)cnn1C 307567161 346117416 /nfs/dbraw/zinc/11/74/16/346117416.db2.gz PSCOWNRLFWICTL-UHFFFAOYSA-N 0 0 167.212 0.365 10 0 ACAERN O=C1NC(=O)[C@]2(CCC[C@H]3C[C@H]32)N1 307567056 346117516 /nfs/dbraw/zinc/11/75/16/346117516.db2.gz SYZQNSIXBJLNNB-CCGCGBOQSA-N 0 0 180.207 0.385 10 0 ACAERN O=C1NC(=O)[C@]2(CCC[C@@H]3C[C@@H]32)N1 307567058 346117519 /nfs/dbraw/zinc/11/75/19/346117519.db2.gz SYZQNSIXBJLNNB-QIOHGKGESA-N 0 0 180.207 0.385 10 0 ACAERN Cn1cnc(NCc2cc[nH]n2)n1 307567028 346117655 /nfs/dbraw/zinc/11/76/55/346117655.db2.gz SWIDKJCODBQQKO-UHFFFAOYSA-N 0 0 178.199 0.150 10 0 ACAERN C[C@@H]1CC[C@H]1NN(C)C 307568409 346117904 /nfs/dbraw/zinc/11/79/04/346117904.db2.gz SXAVNNDWTGSQPL-RNFRBKRXSA-N 0 0 128.219 0.851 10 0 ACAERN CO[C@H]1COC[C@@H]1Nc1cnccn1 307568320 346117907 /nfs/dbraw/zinc/11/79/07/346117907.db2.gz VTDPUNDFYUJDOV-YUMQZZPRSA-N 0 0 195.222 0.302 10 0 ACAERN C[C@H](O)C(=O)NC(C)(C)CF 307567747 346117946 /nfs/dbraw/zinc/11/79/46/346117946.db2.gz UNODFNWBKXAKDW-YFKPBYRVSA-N 0 0 163.192 0.232 10 0 ACAERN C[C@H]1CC[C@@H]1NN(C)C 307568407 346118189 /nfs/dbraw/zinc/11/81/89/346118189.db2.gz SXAVNNDWTGSQPL-BQBZGAKWSA-N 0 0 128.219 0.851 10 0 ACAERN CC[S@](=O)Nc1cc[nH]n1 307568293 346118240 /nfs/dbraw/zinc/11/82/40/346118240.db2.gz VQITWOLWWZBBQB-JTQLQIEISA-N 0 0 159.214 0.505 10 0 ACAERN C[C@@H]1CC[C@@H]1NN(C)C 307568410 346118262 /nfs/dbraw/zinc/11/82/62/346118262.db2.gz SXAVNNDWTGSQPL-RQJHMYQMSA-N 0 0 128.219 0.851 10 0 ACAERN C[C@H]1CC[C@H]1NN(C)C 307568408 346118283 /nfs/dbraw/zinc/11/82/83/346118283.db2.gz SXAVNNDWTGSQPL-NKWVEPMBSA-N 0 0 128.219 0.851 10 0 ACAERN CC[S@@](=O)Nc1cc[nH]n1 307568294 346118289 /nfs/dbraw/zinc/11/82/89/346118289.db2.gz VQITWOLWWZBBQB-SNVBAGLBSA-N 0 0 159.214 0.505 10 0 ACAERN Cc1nccn(C[C@@H](O)C2CC2)c1=O 307569039 346118484 /nfs/dbraw/zinc/11/84/84/346118484.db2.gz WTRUEOFCNFPEDZ-SECBINFHSA-N 0 0 194.234 0.323 10 0 ACAERN CC[S@](=O)N1CCC[C@@H]1[NH3+] 307568617 346118520 /nfs/dbraw/zinc/11/85/20/346118520.db2.gz UCDRLBFYUOTJDU-LDWIPMOCSA-N 0 0 162.258 0.051 10 0 ACAERN Cc1nccn(C[C@H](O)C2CC2)c1=O 307569041 346118529 /nfs/dbraw/zinc/11/85/29/346118529.db2.gz WTRUEOFCNFPEDZ-VIFPVBQESA-N 0 0 194.234 0.323 10 0 ACAERN CC[S@@](=O)N1CCC[C@H]1[NH3+] 307568619 346118558 /nfs/dbraw/zinc/11/85/58/346118558.db2.gz UCDRLBFYUOTJDU-QUBYGPBYSA-N 0 0 162.258 0.051 10 0 ACAERN Cc1[nH]ccc1C(=O)N1CC1 307569335 346118569 /nfs/dbraw/zinc/11/85/69/346118569.db2.gz XFXHDGXAFRHMKC-UHFFFAOYSA-N 0 0 150.181 0.779 10 0 ACAERN CC[S@@](=O)N1CCC[C@@H]1[NH3+] 307568618 346118643 /nfs/dbraw/zinc/11/86/43/346118643.db2.gz UCDRLBFYUOTJDU-LHLIQPBNSA-N 0 0 162.258 0.051 10 0 ACAERN CC[S@](=O)N1CCC[C@H]1[NH3+] 307568620 346118738 /nfs/dbraw/zinc/11/87/38/346118738.db2.gz UCDRLBFYUOTJDU-WKEGUHRASA-N 0 0 162.258 0.051 10 0 ACAERN CC1([C@]2(C)COCC(=O)N2)CC1 307570217 346119095 /nfs/dbraw/zinc/11/90/95/346119095.db2.gz ZDTDNJLYHWMAFC-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN CC1([C@@]2(C)COCC(=O)N2)CC1 307570216 346119242 /nfs/dbraw/zinc/11/92/42/346119242.db2.gz ZDTDNJLYHWMAFC-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN NNCc1ccsn1 307569968 346119297 /nfs/dbraw/zinc/11/92/97/346119297.db2.gz YGPXHOZFRXWLOJ-UHFFFAOYSA-N 0 0 129.188 0.106 10 0 ACAERN C[C@H]1COCCC[N@H+]1[C@@H](C)C(=O)[O-] 307570270 346119526 /nfs/dbraw/zinc/11/95/26/346119526.db2.gz ZJHVCGRXGBBJDD-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN Cn1nnc([C@@H](N)[C@H]2CCCS2)n1 307570760 346119543 /nfs/dbraw/zinc/11/95/43/346119543.db2.gz BCNUSPKVZZYJDR-RITPCOANSA-N 0 0 199.283 0.106 10 0 ACAERN CC1(C)CC(NC=O)C1 307570449 346119626 /nfs/dbraw/zinc/11/96/26/346119626.db2.gz WYOCRRLMHXKCHJ-UHFFFAOYSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@@H]1COCCC[N@H+]1[C@H](C)C(=O)[O-] 307570267 346119645 /nfs/dbraw/zinc/11/96/45/346119645.db2.gz ZJHVCGRXGBBJDD-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCOC[C@H]1C 307570269 346119771 /nfs/dbraw/zinc/11/97/71/346119771.db2.gz ZJHVCGRXGBBJDD-SFYZADRCSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H]1COCCC[N@H+]1[C@H](C)C(=O)[O-] 307570268 346119896 /nfs/dbraw/zinc/11/98/96/346119896.db2.gz ZJHVCGRXGBBJDD-JGVFFNPUSA-N 0 0 187.239 0.570 10 0 ACAERN Cn1nnc([C@@H](N)[C@@H]2CCCS2)n1 307570763 346119917 /nfs/dbraw/zinc/11/99/17/346119917.db2.gz BCNUSPKVZZYJDR-WDSKDSINSA-N 0 0 199.283 0.106 10 0 ACAERN c1ccn(CCn2cnnc2)c1 307570276 346119923 /nfs/dbraw/zinc/11/99/23/346119923.db2.gz ZJWZWGNFLLIJKX-UHFFFAOYSA-N 0 0 162.196 0.780 10 0 ACAERN CC(C)[C@@H](C)[C@H]1CNC(=O)CO1 307571408 346120140 /nfs/dbraw/zinc/12/01/40/346120140.db2.gz DANPWGPKJCNZEH-HTQZYQBOSA-N 0 0 171.240 0.794 10 0 ACAERN CC(C)[C@H](C)[C@H]1CNC(=O)CO1 307571409 346120319 /nfs/dbraw/zinc/12/03/19/346120319.db2.gz DANPWGPKJCNZEH-JGVFFNPUSA-N 0 0 171.240 0.794 10 0 ACAERN Nc1cnc(N2CC=CCC2)nc1 307571023 346120333 /nfs/dbraw/zinc/12/03/33/346120333.db2.gz CRTRJJPSIQFOBS-UHFFFAOYSA-N 0 0 176.223 0.825 10 0 ACAERN CC(C)[C@@H](C)[C@@H]1CNC(=O)CO1 307571410 346120407 /nfs/dbraw/zinc/12/04/07/346120407.db2.gz DANPWGPKJCNZEH-SFYZADRCSA-N 0 0 171.240 0.794 10 0 ACAERN CC(C)[C@H](C)[C@@H]1CNC(=O)CO1 307571411 346120416 /nfs/dbraw/zinc/12/04/16/346120416.db2.gz DANPWGPKJCNZEH-YUMQZZPRSA-N 0 0 171.240 0.794 10 0 ACAERN Cc1cnccc1C(=O)NC#N 307571316 346120434 /nfs/dbraw/zinc/12/04/34/346120434.db2.gz DXWOOPGHXARPAZ-UHFFFAOYSA-N 0 0 161.164 0.601 10 0 ACAERN CCC1(O)CN(Cc2cn[nH]c2)C1 307571190 346120512 /nfs/dbraw/zinc/12/05/12/346120512.db2.gz DWIKFNLHZRIVPQ-UHFFFAOYSA-N 0 0 181.239 0.366 10 0 ACAERN C[C@@H](CO)Nc1c[nH+]ccc1N 307571541 346120741 /nfs/dbraw/zinc/12/07/41/346120741.db2.gz BMXFOCWVEZSTTM-LURJTMIESA-N 0 0 167.212 0.457 10 0 ACAERN C[C@H](CO)Nc1c[nH+]ccc1N 307571542 346120865 /nfs/dbraw/zinc/12/08/65/346120865.db2.gz BMXFOCWVEZSTTM-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN Cc1cc(N)nnc1[C@@H]1CCOC1 307573024 346121310 /nfs/dbraw/zinc/12/13/10/346121310.db2.gz FYCILTVSYQWLQN-SSDOTTSWSA-N 0 0 179.223 0.871 10 0 ACAERN O=C1COC[C@]2(CCC[C@H]3C[C@H]32)N1 307573197 346121358 /nfs/dbraw/zinc/12/13/58/346121358.db2.gz DTMQGMHKQMEDEG-XKSSXDPKSA-N 0 0 181.235 0.692 10 0 ACAERN CN(C(=O)[C@H]1CNC(=O)C1)C(C)(C)C 307572685 346121383 /nfs/dbraw/zinc/12/13/83/346121383.db2.gz YXFGZDMFUFNYKN-SSDOTTSWSA-N 0 0 198.266 0.379 10 0 ACAERN CN(C(=O)[C@@H]1CNC(=O)C1)C(C)(C)C 307572686 346121412 /nfs/dbraw/zinc/12/14/12/346121412.db2.gz YXFGZDMFUFNYKN-ZETCQYMHSA-N 0 0 198.266 0.379 10 0 ACAERN NC(=O)N1CC[C@H](n2cccc2)C1 307572814 346121462 /nfs/dbraw/zinc/12/14/62/346121462.db2.gz DSOSWLLCRGIVCT-QMMMGPOBSA-N 0 0 179.223 0.814 10 0 ACAERN Cc1cc(N)nnc1[C@H]1CCOC1 307573026 346121545 /nfs/dbraw/zinc/12/15/45/346121545.db2.gz FYCILTVSYQWLQN-ZETCQYMHSA-N 0 0 179.223 0.871 10 0 ACAERN O=C1COC[C@]2(CCC[C@@H]3C[C@@H]32)N1 307573196 346121549 /nfs/dbraw/zinc/12/15/49/346121549.db2.gz DTMQGMHKQMEDEG-WEDXCCLWSA-N 0 0 181.235 0.692 10 0 ACAERN NC(=O)N1CC[C@@H](n2cccc2)C1 307572813 346121576 /nfs/dbraw/zinc/12/15/76/346121576.db2.gz DSOSWLLCRGIVCT-MRVPVSSYSA-N 0 0 179.223 0.814 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H]2C[C@H]21 307573082 346121591 /nfs/dbraw/zinc/12/15/91/346121591.db2.gz ZSXRPZKYHCVACZ-SHYZEUOFSA-N 0 0 155.197 0.459 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21 307573080 346121663 /nfs/dbraw/zinc/12/16/63/346121663.db2.gz ZSXRPZKYHCVACZ-GKROBHDKSA-N 0 0 155.197 0.459 10 0 ACAERN Cn1nc(CC(C)(F)F)nc1N 307573603 346121984 /nfs/dbraw/zinc/12/19/84/346121984.db2.gz BDDWODWCCGBUEH-UHFFFAOYSA-N 0 0 176.170 0.595 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1ccn(C)n1 307574071 346121919 /nfs/dbraw/zinc/12/19/19/346121919.db2.gz GRAIRKBBMPHSEG-SVRRBLITSA-N 0 0 179.223 0.558 10 0 ACAERN CON=c1nc(N)[nH]s1 307573681 346121933 /nfs/dbraw/zinc/12/19/33/346121933.db2.gz BYNFPNCFZDWVSM-UHFFFAOYSA-N 0 0 146.175 0.094 10 0 ACAERN CC(C)C1(NC=O)CC1 307573380 346121943 /nfs/dbraw/zinc/12/19/43/346121943.db2.gz FPXTXNMEOHYFCT-UHFFFAOYSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)Nc1cn[nH]c1 307573454 346121970 /nfs/dbraw/zinc/12/19/70/346121970.db2.gz AZWMHORQPMOGAL-FSPLSTOPSA-N 0 0 180.211 0.940 10 0 ACAERN NC(=O)N[C@H]1CC12CCOCC2 307573802 346121980 /nfs/dbraw/zinc/12/19/80/346121980.db2.gz CBZZKWYXFVWBOR-LURJTMIESA-N 0 0 170.212 0.224 10 0 ACAERN O=C1CO[C@@H]([C@@H]2CC=CCC2)CN1 307573375 346122023 /nfs/dbraw/zinc/12/20/23/346122023.db2.gz DVOULBSSUKUZGO-RKDXNWHRSA-N 0 0 181.235 0.858 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)Nc1cn[nH]c1 307573448 346122177 /nfs/dbraw/zinc/12/21/77/346122177.db2.gz AZWMHORQPMOGAL-CAHLUQPWSA-N 0 0 180.211 0.940 10 0 ACAERN O=C1CO[C@@H]([C@H]2CC=CCC2)CN1 307573355 346122057 /nfs/dbraw/zinc/12/20/57/346122057.db2.gz DVOULBSSUKUZGO-DTWKUNHWSA-N 0 0 181.235 0.858 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)Nc1cn[nH]c1 307573461 346122077 /nfs/dbraw/zinc/12/20/77/346122077.db2.gz AZWMHORQPMOGAL-VDTYLAMSSA-N 0 0 180.211 0.940 10 0 ACAERN O=C1CO[C@H]([C@@H]2CC=CCC2)CN1 307573344 346122084 /nfs/dbraw/zinc/12/20/84/346122084.db2.gz DVOULBSSUKUZGO-BDAKNGLRSA-N 0 0 181.235 0.858 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ccn(C)n1 307574069 346122108 /nfs/dbraw/zinc/12/21/08/346122108.db2.gz GRAIRKBBMPHSEG-POYBYMJQSA-N 0 0 179.223 0.558 10 0 ACAERN CC1(C)C[C@H]1C(=O)N1CCCN1 307573472 346122123 /nfs/dbraw/zinc/12/21/23/346122123.db2.gz AZXXGJDPUNQWSX-ZETCQYMHSA-N 0 0 168.240 0.769 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1ccn(C)n1 307574072 346122152 /nfs/dbraw/zinc/12/21/52/346122152.db2.gz GRAIRKBBMPHSEG-XPUUQOCRSA-N 0 0 179.223 0.558 10 0 ACAERN NC(=O)N[C@@H]1CC12CCOCC2 307573803 346122169 /nfs/dbraw/zinc/12/21/69/346122169.db2.gz CBZZKWYXFVWBOR-ZCFIWIBFSA-N 0 0 170.212 0.224 10 0 ACAERN O=C1CO[C@H]([C@H]2CC=CCC2)CN1 307573366 346122186 /nfs/dbraw/zinc/12/21/86/346122186.db2.gz DVOULBSSUKUZGO-IUCAKERBSA-N 0 0 181.235 0.858 10 0 ACAERN Cc1cnc(N)c(C2(O)CSC2)c1 307574646 346122482 /nfs/dbraw/zinc/12/24/82/346122482.db2.gz IEBRKUCWHOQJJK-UHFFFAOYSA-N 0 0 196.275 0.907 10 0 ACAERN O=C1CNC2(CCC3(CC3)CC2)N1 307574808 346122546 /nfs/dbraw/zinc/12/25/46/346122546.db2.gz HVMJFNWJQTWUFF-UHFFFAOYSA-N 0 0 180.251 0.756 10 0 ACAERN CC(C)(O)C[NH+]1CC(C)(C(=O)[O-])C1 307574553 346122679 /nfs/dbraw/zinc/12/26/79/346122679.db2.gz HWMFKRSOLGEQBE-UHFFFAOYSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cnc(N)cn1 307574596 346122735 /nfs/dbraw/zinc/12/27/35/346122735.db2.gz CSVDNNBUWXEMSL-PHDIDXHHSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1cnc(N)cn1 307574598 346122743 /nfs/dbraw/zinc/12/27/43/346122743.db2.gz CSVDNNBUWXEMSL-RITPCOANSA-N 0 0 182.227 0.240 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cnc(N)cn1 307574599 346122750 /nfs/dbraw/zinc/12/27/50/346122750.db2.gz CSVDNNBUWXEMSL-WDSKDSINSA-N 0 0 182.227 0.240 10 0 ACAERN CC1CN(C(=O)Nc2cn[nH]c2)C1 307574442 346122781 /nfs/dbraw/zinc/12/27/81/346122781.db2.gz HDOJSJNUSWWULY-UHFFFAOYSA-N 0 0 180.211 0.893 10 0 ACAERN CC1(C)C[C@@H]1[C@]1(C)NC(=N)NC1=O 307575144 346123207 /nfs/dbraw/zinc/12/32/07/346123207.db2.gz JFKYVVGWSPGFLZ-CDUCUWFYSA-N 0 0 181.239 0.236 10 0 ACAERN C[C@@]1(c2nc(N)nc(N)n2)C[C@@H]1F 307575262 346123265 /nfs/dbraw/zinc/12/32/65/346123265.db2.gz JQAXZXIMBXLHPX-CLTAVNFZSA-N 0 0 183.190 0.036 10 0 ACAERN CC(=O)C(=O)N1CCC[C@H](C)C1 307575010 346123099 /nfs/dbraw/zinc/12/30/99/346123099.db2.gz IAIKICIZXZRLIT-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN O=C1CN([C@H]2C[C@@H]3C[C@@H]3C2)C(=O)N1 307574888 346123167 /nfs/dbraw/zinc/12/31/67/346123167.db2.gz IPMDUIUSUODYIX-KVSKUHBBSA-N 0 0 180.207 0.337 10 0 ACAERN C[C@@H]1CSC[C@]12CNC(=O)C2 307575193 346123173 /nfs/dbraw/zinc/12/31/73/346123173.db2.gz JLVSRBVOEWMUNV-SVRRBLITSA-N 0 0 171.265 0.876 10 0 ACAERN C[C@H]1CSC[C@@]12CNC(=O)C2 307575192 346123181 /nfs/dbraw/zinc/12/31/81/346123181.db2.gz JLVSRBVOEWMUNV-POYBYMJQSA-N 0 0 171.265 0.876 10 0 ACAERN C[C@]1(c2nc(N)nc(N)n2)C[C@H]1F 307575264 346123237 /nfs/dbraw/zinc/12/32/37/346123237.db2.gz JQAXZXIMBXLHPX-NFNCENRGSA-N 0 0 183.190 0.036 10 0 ACAERN CC(=O)C(=O)N1CCC[C@@H](C)C1 307575009 346123245 /nfs/dbraw/zinc/12/32/45/346123245.db2.gz IAIKICIZXZRLIT-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN C[C@@H]1C(=O)NC[C@@]1(C)[C@@H]1CCOC1 307575247 346123252 /nfs/dbraw/zinc/12/32/52/346123252.db2.gz JOLAJBJJHZAZHU-NQMVMOMDSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@]1(c2nc(N)nc(N)n2)C[C@@H]1F 307575265 346123297 /nfs/dbraw/zinc/12/32/97/346123297.db2.gz JQAXZXIMBXLHPX-NOWQDGDBSA-N 0 0 183.190 0.036 10 0 ACAERN C[C@@H]1C(=O)NC[C@]1(C)[C@@H]1CCOC1 307575246 346123298 /nfs/dbraw/zinc/12/32/98/346123298.db2.gz JOLAJBJJHZAZHU-MRTMQBJTSA-N 0 0 183.251 0.795 10 0 ACAERN CC1(C)C[C@H]1[C@@]1(C)NC(=N)NC1=O 307575145 346123302 /nfs/dbraw/zinc/12/33/02/346123302.db2.gz JFKYVVGWSPGFLZ-MLUIRONXSA-N 0 0 181.239 0.236 10 0 ACAERN C[C@H]1CSC[C@]12CNC(=O)C2 307575194 346123307 /nfs/dbraw/zinc/12/33/07/346123307.db2.gz JLVSRBVOEWMUNV-XPUUQOCRSA-N 0 0 171.265 0.876 10 0 ACAERN Clc1n[nH]c(-c2cncnc2)n1 307575282 346123316 /nfs/dbraw/zinc/12/33/16/346123316.db2.gz JRMCJXJRCHKIGS-UHFFFAOYSA-N 0 0 181.586 0.915 10 0 ACAERN C[C@@]1(c2nc(N)nc(N)n2)C[C@H]1F 307575266 346123339 /nfs/dbraw/zinc/12/33/39/346123339.db2.gz JQAXZXIMBXLHPX-WVBDSBKLSA-N 0 0 183.190 0.036 10 0 ACAERN C[C@@H]1CSC[C@@]12CNC(=O)C2 307575191 346123340 /nfs/dbraw/zinc/12/33/40/346123340.db2.gz JLVSRBVOEWMUNV-HTRCEHHLSA-N 0 0 171.265 0.876 10 0 ACAERN CC1(C)C[C@@H]1[C@@]1(C)NC(=N)NC1=O 307575146 346123343 /nfs/dbraw/zinc/12/33/43/346123343.db2.gz JFKYVVGWSPGFLZ-SSDLBLMSSA-N 0 0 181.239 0.236 10 0 ACAERN C[C@@H]1C(=O)NC[C@]1(C)[C@H]1CCOC1 307575248 346123346 /nfs/dbraw/zinc/12/33/46/346123346.db2.gz JOLAJBJJHZAZHU-WEDXCCLWSA-N 0 0 183.251 0.795 10 0 ACAERN OCCOc1cnc(Cl)cn1 307575895 346123568 /nfs/dbraw/zinc/12/35/68/346123568.db2.gz LFJJBYVRJZIJRL-UHFFFAOYSA-N 0 0 174.587 0.501 10 0 ACAERN O=C1CCN(Cc2cn[nH]c2)C1 307575941 346123651 /nfs/dbraw/zinc/12/36/51/346123651.db2.gz LNNFWKZINXVHNX-UHFFFAOYSA-N 0 0 165.196 0.185 10 0 ACAERN CC(C)[C@@H]1NCN(CCF)C1=O 307577133 346124077 /nfs/dbraw/zinc/12/40/77/346124077.db2.gz OREGEQPFBGEQCP-ZETCQYMHSA-N 0 0 174.219 0.370 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@H]1CCCC1=O 307576979 346124123 /nfs/dbraw/zinc/12/41/23/346124123.db2.gz KXICIMRXLQWBPU-PRJMDXOYSA-N 0 0 181.235 0.880 10 0 ACAERN CC1(C)C[C@]2(COCC(=O)N2)CO1 307576649 346124127 /nfs/dbraw/zinc/12/41/27/346124127.db2.gz NJWIACIWELWSOP-VIFPVBQESA-N 0 0 185.223 0.071 10 0 ACAERN CC1(C)C[C@@]2(COCC(=O)N2)CO1 307576648 346124138 /nfs/dbraw/zinc/12/41/38/346124138.db2.gz NJWIACIWELWSOP-SECBINFHSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@H](NC=O)c1cnn(C)c1 307576646 346124174 /nfs/dbraw/zinc/12/41/74/346124174.db2.gz NJKMHHAHXKPPAO-LURJTMIESA-N 0 0 153.185 0.227 10 0 ACAERN C[C@@H](NC=O)c1cnn(C)c1 307576647 346124178 /nfs/dbraw/zinc/12/41/78/346124178.db2.gz NJKMHHAHXKPPAO-ZCFIWIBFSA-N 0 0 153.185 0.227 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCCC1=O 307576977 346124209 /nfs/dbraw/zinc/12/42/09/346124209.db2.gz KXICIMRXLQWBPU-CSMHCCOUSA-N 0 0 181.235 0.880 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCCC1=O 307576976 346124213 /nfs/dbraw/zinc/12/42/13/346124213.db2.gz KXICIMRXLQWBPU-BWZBUEFSSA-N 0 0 181.235 0.880 10 0 ACAERN CC(C)[C@H]1NCN(CCF)C1=O 307577132 346124311 /nfs/dbraw/zinc/12/43/11/346124311.db2.gz OREGEQPFBGEQCP-SSDOTTSWSA-N 0 0 174.219 0.370 10 0 ACAERN CC(C)OCn1cnc(N)n1 307576427 346124322 /nfs/dbraw/zinc/12/43/22/346124322.db2.gz KDOIIWHNOJLTRQ-UHFFFAOYSA-N 0 0 156.189 0.243 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCCC1=O 307576978 346124334 /nfs/dbraw/zinc/12/43/34/346124334.db2.gz KXICIMRXLQWBPU-GJMOJQLCSA-N 0 0 181.235 0.880 10 0 ACAERN O=C(Nc1c[nH]cn1)c1ccon1 307576480 346124341 /nfs/dbraw/zinc/12/43/41/346124341.db2.gz KIWVNVJAYXZTPW-UHFFFAOYSA-N 0 0 178.151 0.650 10 0 ACAERN CC[C@H](NN)C1=COCC1 307577747 346124627 /nfs/dbraw/zinc/12/46/27/346124627.db2.gz QDANIBXNOBLXJV-ZETCQYMHSA-N 0 0 142.202 0.533 10 0 ACAERN CC[C@@H](NN)C1=COCC1 307577746 346124638 /nfs/dbraw/zinc/12/46/38/346124638.db2.gz QDANIBXNOBLXJV-SSDOTTSWSA-N 0 0 142.202 0.533 10 0 ACAERN FCCNc1ncns1 307578051 346124688 /nfs/dbraw/zinc/12/46/88/346124688.db2.gz NCDJNTRRHISYGA-UHFFFAOYSA-N 0 0 147.178 0.920 10 0 ACAERN S=C1NCC2(CCOCC2)N1 307577729 346124722 /nfs/dbraw/zinc/12/47/22/346124722.db2.gz MLTOUXSUUJQXSG-UHFFFAOYSA-N 0 0 172.253 0.425 10 0 ACAERN Nc1ncc(CN2CC(F)C2)cn1 307577683 346124730 /nfs/dbraw/zinc/12/47/30/346124730.db2.gz MIHAXDFEMYSTBP-UHFFFAOYSA-N 0 0 182.202 0.213 10 0 ACAERN CC1CN(Cc2cncnc2)C1 307577771 346124732 /nfs/dbraw/zinc/12/47/32/346124732.db2.gz MNKVBMYQVNRTLN-UHFFFAOYSA-N 0 0 163.224 0.928 10 0 ACAERN CC[C@H]1C[C@H]1Nc1ccc(=O)[nH]n1 307578647 346125155 /nfs/dbraw/zinc/12/51/55/346125155.db2.gz NZWUTDUKQXHUTI-NKWVEPMBSA-N 0 0 179.223 0.980 10 0 ACAERN CC[C@@](C)(CO)SCCO 307578476 346125172 /nfs/dbraw/zinc/12/51/72/346125172.db2.gz NUXZHXPRVCAOQN-ZETCQYMHSA-N 0 0 164.270 0.873 10 0 ACAERN CC[C@](C)(CO)SCCO 307578475 346125243 /nfs/dbraw/zinc/12/52/43/346125243.db2.gz NUXZHXPRVCAOQN-SSDOTTSWSA-N 0 0 164.270 0.873 10 0 ACAERN OCCN[C@@H]1CCCC1(F)F 307578324 346125253 /nfs/dbraw/zinc/12/52/53/346125253.db2.gz RJSQYQGCOUWDHF-ZCFIWIBFSA-N 0 0 165.183 0.756 10 0 ACAERN CC[C@@H]1C[C@@H]1Nc1ccc(=O)[nH]n1 307578649 346125266 /nfs/dbraw/zinc/12/52/66/346125266.db2.gz NZWUTDUKQXHUTI-RQJHMYQMSA-N 0 0 179.223 0.980 10 0 ACAERN CCc1nc2[nH]nc(C)c2c(=O)[nH]1 307578741 346125322 /nfs/dbraw/zinc/12/53/22/346125322.db2.gz OKPODIYSYPPLOW-UHFFFAOYSA-N 0 0 178.195 0.929 10 0 ACAERN CC[C@@H]1C[C@H]1Nc1ccc(=O)[nH]n1 307578648 346125325 /nfs/dbraw/zinc/12/53/25/346125325.db2.gz NZWUTDUKQXHUTI-RNFRBKRXSA-N 0 0 179.223 0.980 10 0 ACAERN OCCN[C@H]1CCCC1(F)F 307578191 346125360 /nfs/dbraw/zinc/12/53/60/346125360.db2.gz RJSQYQGCOUWDHF-LURJTMIESA-N 0 0 165.183 0.756 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N[C@H]1C[C@@H]1C 307579194 346125625 /nfs/dbraw/zinc/12/56/25/346125625.db2.gz PCSHHTPCWGUJQQ-BBVRLYRLSA-N 0 0 184.239 0.036 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N[C@@H]1C[C@@H]1C 307579196 346125707 /nfs/dbraw/zinc/12/57/07/346125707.db2.gz PCSHHTPCWGUJQQ-SHYZEUOFSA-N 0 0 184.239 0.036 10 0 ACAERN O=C1NC=CC2=NC=C[C@@H]12 307579050 346125739 /nfs/dbraw/zinc/12/57/39/346125739.db2.gz TYSCCPXXSZVGDM-RXMQYKEDSA-N 0 0 134.138 0.214 10 0 ACAERN CCCOc1ncc(F)c(N)n1 307579556 346125803 /nfs/dbraw/zinc/12/58/03/346125803.db2.gz PUWNPXWZLGGPHS-UHFFFAOYSA-N 0 0 171.175 0.987 10 0 ACAERN Cc1occc1C(=O)c1cnn(C)n1 307579579 346125836 /nfs/dbraw/zinc/12/58/36/346125836.db2.gz PYBKUVRKMFWYIA-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN c1cc(CNc2nnco2)n[nH]1 307579360 346125862 /nfs/dbraw/zinc/12/58/62/346125862.db2.gz PKJZVWYLCORBFQ-UHFFFAOYSA-N 0 0 165.156 0.405 10 0 ACAERN CC(=O)N[C@H](C)C(=O)N[C@H]1C[C@H]1C 307579195 346125944 /nfs/dbraw/zinc/12/59/44/346125944.db2.gz PCSHHTPCWGUJQQ-JKMUOGBPSA-N 0 0 184.239 0.036 10 0 ACAERN O=C1N[C@@H](c2csnn2)C12CCC2 307579130 346125954 /nfs/dbraw/zinc/12/59/54/346125954.db2.gz OXGYGPHNPRRVFM-LURJTMIESA-N 0 0 195.247 0.879 10 0 ACAERN O=C1NC=CC2=NC=C[C@H]12 307579051 346125961 /nfs/dbraw/zinc/12/59/61/346125961.db2.gz TYSCCPXXSZVGDM-YFKPBYRVSA-N 0 0 134.138 0.214 10 0 ACAERN CC[C@H]1NC(=O)C[C@H]1c1csnn1 307580476 346126158 /nfs/dbraw/zinc/12/61/58/346126158.db2.gz XKSIWNIZWJRUHX-PHDIDXHHSA-N 0 0 197.263 0.920 10 0 ACAERN COC(=O)N[C@@H]1CCOC1(C)C 307579748 346126172 /nfs/dbraw/zinc/12/61/72/346126172.db2.gz VMSGLKXWXXRXET-ZCFIWIBFSA-N 0 0 173.212 0.910 10 0 ACAERN CC[C@H]1NC(=O)C[C@@H]1c1csnn1 307580475 346126199 /nfs/dbraw/zinc/12/61/99/346126199.db2.gz XKSIWNIZWJRUHX-NTSWFWBYSA-N 0 0 197.263 0.920 10 0 ACAERN C[C@@H](CO)[C@H]1COC(C)(C)C1=O 307580126 346126254 /nfs/dbraw/zinc/12/62/54/346126254.db2.gz QWZLBMWZHWZIAO-NKWVEPMBSA-N 0 0 172.224 0.609 10 0 ACAERN COC(=O)N[C@H]1CCOC1(C)C 307579747 346126271 /nfs/dbraw/zinc/12/62/71/346126271.db2.gz VMSGLKXWXXRXET-LURJTMIESA-N 0 0 173.212 0.910 10 0 ACAERN C[C@@H](CO)[C@@H]1COC(C)(C)C1=O 307580125 346126298 /nfs/dbraw/zinc/12/62/98/346126298.db2.gz QWZLBMWZHWZIAO-BQBZGAKWSA-N 0 0 172.224 0.609 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])CCOC1(C)C 307580376 346126314 /nfs/dbraw/zinc/12/63/14/346126314.db2.gz XCYPGSNUVDIXET-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN C[C@H](CO)[C@H]1COC(C)(C)C1=O 307580127 346126327 /nfs/dbraw/zinc/12/63/27/346126327.db2.gz QWZLBMWZHWZIAO-RNFRBKRXSA-N 0 0 172.224 0.609 10 0 ACAERN Cn1ncnc1C(=O)[C@@H]1CCSC1 307579613 346126399 /nfs/dbraw/zinc/12/63/99/346126399.db2.gz QCURXYZSEKYBPW-ZCFIWIBFSA-N 0 0 197.263 0.751 10 0 ACAERN CNC(C)(C)c1noc(C)n1 307579893 346126405 /nfs/dbraw/zinc/12/64/05/346126405.db2.gz QKWAZKDZVODXAE-UHFFFAOYSA-N 0 0 155.201 0.833 10 0 ACAERN C[C@H](CO)[C@@H]1COC(C)(C)C1=O 307580128 346126412 /nfs/dbraw/zinc/12/64/12/346126412.db2.gz QWZLBMWZHWZIAO-RQJHMYQMSA-N 0 0 172.224 0.609 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCOC1(C)C 307580377 346126425 /nfs/dbraw/zinc/12/64/25/346126425.db2.gz XCYPGSNUVDIXET-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN NS(=O)(=O)N1CCC[C@@H]1C1CC1 307580063 346126449 /nfs/dbraw/zinc/12/64/49/346126449.db2.gz QQWLWWDTXBNTGX-SSDOTTSWSA-N 0 0 190.268 0.064 10 0 ACAERN Cn1ncnc1C(=O)[C@H]1CCSC1 307579612 346126468 /nfs/dbraw/zinc/12/64/68/346126468.db2.gz QCURXYZSEKYBPW-LURJTMIESA-N 0 0 197.263 0.751 10 0 ACAERN CCc1cccnc1C1=NCCN1 307579961 346126476 /nfs/dbraw/zinc/12/64/76/346126476.db2.gz VUAYGMMRQDCDRE-UHFFFAOYSA-N 0 0 175.235 0.994 10 0 ACAERN NS(=O)(=O)N1CCC[C@H]1C1CC1 307580064 346126496 /nfs/dbraw/zinc/12/64/96/346126496.db2.gz QQWLWWDTXBNTGX-ZETCQYMHSA-N 0 0 190.268 0.064 10 0 ACAERN CC(C)(C)NC(=O)N1CCC(=O)C1 307580980 346126736 /nfs/dbraw/zinc/12/67/36/346126736.db2.gz ZNJCFMNHZZMUQH-UHFFFAOYSA-N 0 0 184.239 0.769 10 0 ACAERN O=CNCCC1CCOCC1 307580738 346126741 /nfs/dbraw/zinc/12/67/41/346126741.db2.gz YNFDCKUJFOWWTL-UHFFFAOYSA-N 0 0 157.213 0.549 10 0 ACAERN CC[C@@]1(n2cnc(N)n2)CCOC1 307580484 346126785 /nfs/dbraw/zinc/12/67/85/346126785.db2.gz XMICCIFPMVIANA-MRVPVSSYSA-N 0 0 182.227 0.386 10 0 ACAERN CSCN1C(=O)N[C@@H](C)C1=O 307581156 346126799 /nfs/dbraw/zinc/12/67/99/346126799.db2.gz FLFYVKXUGUNLJV-BYPYZUCNSA-N 0 0 174.225 0.247 10 0 ACAERN CONC(=O)Nc1cn[nH]c1 307581094 346126813 /nfs/dbraw/zinc/12/68/13/346126813.db2.gz RABLLWYYYJQQOW-UHFFFAOYSA-N 0 0 156.145 0.093 10 0 ACAERN C[C@@H](NC(N)=O)c1cc[nH]n1 307581865 346127173 /nfs/dbraw/zinc/12/71/73/346127173.db2.gz SONLPNMHMGHASR-SCSAIBSYSA-N 0 0 154.173 0.139 10 0 ACAERN CN(C)c1ccc(CNN)cn1 307581706 346127197 /nfs/dbraw/zinc/12/71/97/346127197.db2.gz RVLYUASBFSPPIB-UHFFFAOYSA-N 0 0 166.228 0.111 10 0 ACAERN CNC(=O)NC[C@@H]1C[C@@H]2CC[C@H]1O2 307581569 346127210 /nfs/dbraw/zinc/12/72/10/346127210.db2.gz RPFBXGHQPLPVAQ-BIIVOSGPSA-N 0 0 184.239 0.483 10 0 ACAERN Cn1cc(CNc2csnn2)cn1 307581758 346127219 /nfs/dbraw/zinc/12/72/19/346127219.db2.gz SBFJQHCVQIYCJZ-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1csc(=O)[nH]1 307581953 346127237 /nfs/dbraw/zinc/12/72/37/346127237.db2.gz TURNPXVKDREIBI-CRCLSJGQSA-N 0 0 198.247 0.575 10 0 ACAERN Nc1nc(Cl)cc(-n2cnnc2)n1 307581924 346127321 /nfs/dbraw/zinc/12/73/21/346127321.db2.gz SVWPYDITLYWTDJ-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN Nc1ncn(CO[C@@H]2CCCOC2)n1 307582219 346127369 /nfs/dbraw/zinc/12/73/69/346127369.db2.gz UJTBTHUTHMAQEE-SSDOTTSWSA-N 0 0 198.226 0.013 10 0 ACAERN C[C@H](NC(N)=O)c1cc[nH]n1 307581864 346127388 /nfs/dbraw/zinc/12/73/88/346127388.db2.gz SONLPNMHMGHASR-BYPYZUCNSA-N 0 0 154.173 0.139 10 0 ACAERN O=C(N[C@@H]1CC[C@@H]2C[C@@H]21)C1COC1 307582491 346127682 /nfs/dbraw/zinc/12/76/82/346127682.db2.gz VFZONUIPDFSVNA-BWVDBABLSA-N 0 0 181.235 0.548 10 0 ACAERN C[C@H]1CC[C@@]12NC(=O)N=C2N 307582649 346127777 /nfs/dbraw/zinc/12/77/77/346127777.db2.gz VXEHVMQYRMNWGZ-MHTLYPKNSA-N 0 0 153.185 0.236 10 0 ACAERN Cn1cc(C(=O)[C@H](N)C(C)(C)C)nn1 307582890 346127789 /nfs/dbraw/zinc/12/77/89/346127789.db2.gz WPEBVLNBBLHYLE-QMMMGPOBSA-N 0 0 196.254 0.371 10 0 ACAERN Cn1cc(C(=O)[C@@H](N)C(C)(C)C)nn1 307582889 346127802 /nfs/dbraw/zinc/12/78/02/346127802.db2.gz WPEBVLNBBLHYLE-MRVPVSSYSA-N 0 0 196.254 0.371 10 0 ACAERN C[C@H]1CC[C@]12NC(=O)N=C2N 307582648 346127846 /nfs/dbraw/zinc/12/78/46/346127846.db2.gz VXEHVMQYRMNWGZ-FFWSUHOLSA-N 0 0 153.185 0.236 10 0 ACAERN CC(=O)c1cnnn1-c1ccn(C)n1 307582989 346127865 /nfs/dbraw/zinc/12/78/65/346127865.db2.gz XDPWGXCTPFSDJC-UHFFFAOYSA-N 0 0 191.194 0.203 10 0 ACAERN CCC1(CNN)CC1 307582952 346127868 /nfs/dbraw/zinc/12/78/68/346127868.db2.gz WYRAPTJPCPGICS-UHFFFAOYSA-N 0 0 114.192 0.640 10 0 ACAERN C[C@@H]1CC[C@@]12NC(=O)N=C2N 307582646 346127885 /nfs/dbraw/zinc/12/78/85/346127885.db2.gz VXEHVMQYRMNWGZ-CLZZGJSISA-N 0 0 153.185 0.236 10 0 ACAERN C[C@@H]1CC[C@]12NC(=O)N=C2N 307582647 346127950 /nfs/dbraw/zinc/12/79/50/346127950.db2.gz VXEHVMQYRMNWGZ-FBCQKBJTSA-N 0 0 153.185 0.236 10 0 ACAERN O=C(N[C@@H]1CC[C@H]2C[C@H]21)C1COC1 307582494 346127957 /nfs/dbraw/zinc/12/79/57/346127957.db2.gz VFZONUIPDFSVNA-NBEYISGCSA-N 0 0 181.235 0.548 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)C1CCC1 307583459 346128137 /nfs/dbraw/zinc/12/81/37/346128137.db2.gz YPBSPUPIEDEJPP-BRPSZJMVSA-N 0 0 181.235 0.548 10 0 ACAERN C[C@@H]1CCOCCN1C(N)=O 307583632 346128292 /nfs/dbraw/zinc/12/82/92/346128292.db2.gz ZGUHADNSMQBUBU-ZCFIWIBFSA-N 0 0 158.201 0.176 10 0 ACAERN O=C(Nc1ncco1)NC1CC1 307583699 346128296 /nfs/dbraw/zinc/12/82/96/346128296.db2.gz ZNTNHLBJCVAOMQ-UHFFFAOYSA-N 0 0 167.168 0.959 10 0 ACAERN C[C@H]1CCOCCN1C(N)=O 307583631 346128297 /nfs/dbraw/zinc/12/82/97/346128297.db2.gz ZGUHADNSMQBUBU-LURJTMIESA-N 0 0 158.201 0.176 10 0 ACAERN CC(C)CC(=O)NC1=CCC(=O)N1 307583509 346128450 /nfs/dbraw/zinc/12/84/50/346128450.db2.gz YVDSRIJOQLBXTD-UHFFFAOYSA-N 0 0 182.223 0.510 10 0 ACAERN C[C@@H]1CCCN[C@@H]1c1nnn(C)n1 307583890 346128570 /nfs/dbraw/zinc/12/85/70/346128570.db2.gz GDKSOPYYDJQPNR-RQJHMYQMSA-N 0 0 181.243 0.271 10 0 ACAERN C[C@H]1CCCN[C@@H]1c1nnn(C)n1 307583887 346128602 /nfs/dbraw/zinc/12/86/02/346128602.db2.gz GDKSOPYYDJQPNR-BQBZGAKWSA-N 0 0 181.243 0.271 10 0 ACAERN C[C@H]1CCCN[C@H]1c1nnn(C)n1 307583888 346128727 /nfs/dbraw/zinc/12/87/27/346128727.db2.gz GDKSOPYYDJQPNR-NKWVEPMBSA-N 0 0 181.243 0.271 10 0 ACAERN CC1(C)CC[C@@H]1NS(C)(=O)=O 307583873 346128738 /nfs/dbraw/zinc/12/87/38/346128738.db2.gz GCGCOUDWDWTLRT-LURJTMIESA-N 0 0 177.269 0.724 10 0 ACAERN Cc1nn(CN(C)C)c(=S)[nH]1 307583916 346128824 /nfs/dbraw/zinc/12/88/24/346128824.db2.gz GGPNCULXMGYRQO-UHFFFAOYSA-N 0 0 172.257 0.768 10 0 ACAERN C[C@@H]1CCCN[C@H]1c1nnn(C)n1 307583889 346128913 /nfs/dbraw/zinc/12/89/13/346128913.db2.gz GDKSOPYYDJQPNR-RNFRBKRXSA-N 0 0 181.243 0.271 10 0 ACAERN CC1(C)CC[C@H]1NS(C)(=O)=O 307583874 346128943 /nfs/dbraw/zinc/12/89/43/346128943.db2.gz GCGCOUDWDWTLRT-ZCFIWIBFSA-N 0 0 177.269 0.724 10 0 ACAERN CC(C)[C@@H](C)[C@H]1COC(N)=N1 307584930 346129134 /nfs/dbraw/zinc/12/91/34/346129134.db2.gz KCFSSSDFPSUQJG-RNFRBKRXSA-N 0 0 156.229 0.992 10 0 ACAERN CC1(C)SC[C@@H]1NC(=S)NN 307584569 346129156 /nfs/dbraw/zinc/12/91/56/346129156.db2.gz ITDVMRLFNJMOJL-BYPYZUCNSA-N 0 0 191.325 0.218 10 0 ACAERN CC1(C)SC[C@H]1NC(=S)NN 307584570 346129169 /nfs/dbraw/zinc/12/91/69/346129169.db2.gz ITDVMRLFNJMOJL-SCSAIBSYSA-N 0 0 191.325 0.218 10 0 ACAERN CC(C)[C@H](C)[C@@H]1COC(N)=N1 307584928 346129186 /nfs/dbraw/zinc/12/91/86/346129186.db2.gz KCFSSSDFPSUQJG-BQBZGAKWSA-N 0 0 156.229 0.992 10 0 ACAERN Nc1snnc1CN1C[C@H]2C[C@H]2C1 307584637 346129245 /nfs/dbraw/zinc/12/92/45/346129245.db2.gz IZMFRKBFHDOXOL-OLQVQODUSA-N 0 0 196.279 0.572 10 0 ACAERN CC(C)[C@H](C)[C@H]1COC(N)=N1 307584929 346129259 /nfs/dbraw/zinc/12/92/59/346129259.db2.gz KCFSSSDFPSUQJG-NKWVEPMBSA-N 0 0 156.229 0.992 10 0 ACAERN C[C@@]1(CC2CC2)COCC(=O)N1 307584684 346129288 /nfs/dbraw/zinc/12/92/88/346129288.db2.gz JEXKQTNICIKTHQ-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN CC1(C)OCC[C@@]12CC(=O)N2 307585270 346129337 /nfs/dbraw/zinc/12/93/37/346129337.db2.gz LFBRLFPAQNJZEZ-MRVPVSSYSA-N 0 0 155.197 0.444 10 0 ACAERN CC1(C)OCC[C@]12CC(=O)N2 307585271 346129340 /nfs/dbraw/zinc/12/93/40/346129340.db2.gz LFBRLFPAQNJZEZ-QMMMGPOBSA-N 0 0 155.197 0.444 10 0 ACAERN CC(C)[C@@H](C)[C@@H]1COC(N)=N1 307584931 346129346 /nfs/dbraw/zinc/12/93/46/346129346.db2.gz KCFSSSDFPSUQJG-RQJHMYQMSA-N 0 0 156.229 0.992 10 0 ACAERN C[C@]1(CC2CC2)COCC(=O)N1 307584685 346129456 /nfs/dbraw/zinc/12/94/56/346129456.db2.gz JEXKQTNICIKTHQ-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN CC[C@@H](NO)[C@H]1CCOC1 307586181 346129742 /nfs/dbraw/zinc/12/97/42/346129742.db2.gz OZFSGURWQZYUHG-NKWVEPMBSA-N 0 0 145.202 0.780 10 0 ACAERN C[C@H]1CC[C@@]1(C(=O)[O-])[NH+](C)C 307585690 346129780 /nfs/dbraw/zinc/12/97/80/346129780.db2.gz MRGLZZLRIRLZHQ-POYBYMJQSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@@H](n1cnc(N)n1)C(C)(C)O 307586005 346129812 /nfs/dbraw/zinc/12/98/12/346129812.db2.gz OFKKUEHDJHPEQW-RXMQYKEDSA-N 0 0 170.216 0.192 10 0 ACAERN C[C@@H]1CC[C@]1(C(=O)[O-])[NH+](C)C 307585691 346129829 /nfs/dbraw/zinc/12/98/29/346129829.db2.gz MRGLZZLRIRLZHQ-SVRRBLITSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@H](n1cnc(N)n1)C(C)(C)O 307586006 346129838 /nfs/dbraw/zinc/12/98/38/346129838.db2.gz OFKKUEHDJHPEQW-YFKPBYRVSA-N 0 0 170.216 0.192 10 0 ACAERN C[C@H]1CC[C@]1(C(=O)[O-])[NH+](C)C 307585692 346129851 /nfs/dbraw/zinc/12/98/51/346129851.db2.gz MRGLZZLRIRLZHQ-XPUUQOCRSA-N 0 0 157.213 0.801 10 0 ACAERN CC[C@H](NO)[C@@H]1CCOC1 307586183 346129876 /nfs/dbraw/zinc/12/98/76/346129876.db2.gz OZFSGURWQZYUHG-RQJHMYQMSA-N 0 0 145.202 0.780 10 0 ACAERN CC[C@@H](NO)[C@@H]1CCOC1 307586182 346129881 /nfs/dbraw/zinc/12/98/81/346129881.db2.gz OZFSGURWQZYUHG-RNFRBKRXSA-N 0 0 145.202 0.780 10 0 ACAERN C[C@@H]1CC[C@@]1(C(=O)[O-])[NH+](C)C 307585689 346129883 /nfs/dbraw/zinc/12/98/83/346129883.db2.gz MRGLZZLRIRLZHQ-HTRCEHHLSA-N 0 0 157.213 0.801 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)Cc1nnco1 307585741 346129886 /nfs/dbraw/zinc/12/98/86/346129886.db2.gz MZVZSLKBFHFRRW-PHDIDXHHSA-N 0 0 181.195 0.137 10 0 ACAERN CC[C@H](NO)[C@H]1CCOC1 307586180 346129889 /nfs/dbraw/zinc/12/98/89/346129889.db2.gz OZFSGURWQZYUHG-BQBZGAKWSA-N 0 0 145.202 0.780 10 0 ACAERN Cc1nn(C)c(N2CC=CC2)c1N 307586132 346129980 /nfs/dbraw/zinc/12/99/80/346129980.db2.gz OTZAUSCXXCBDAT-UHFFFAOYSA-N 0 0 178.239 0.687 10 0 ACAERN C[C@@H](NC=O)C(C)(F)F 307586261 346130294 /nfs/dbraw/zinc/13/02/94/346130294.db2.gz PFXNQMFTHQFLCY-SCSAIBSYSA-N 0 0 137.129 0.776 10 0 ACAERN N[C@H](c1cscn1)c1ncccn1 307586510 346130336 /nfs/dbraw/zinc/13/03/36/346130336.db2.gz PZELRLNKRHKULZ-SSDOTTSWSA-N 0 0 192.247 0.981 10 0 ACAERN N[C@@H](c1cscn1)c1ncccn1 307586511 346130393 /nfs/dbraw/zinc/13/03/93/346130393.db2.gz PZELRLNKRHKULZ-ZETCQYMHSA-N 0 0 192.247 0.981 10 0 ACAERN CC1(C)CN(Cc2noc(CN)n2)C1 307586277 346130433 /nfs/dbraw/zinc/13/04/33/346130433.db2.gz PIKITNPLSGCINO-UHFFFAOYSA-N 0 0 196.254 0.370 10 0 ACAERN C[C@H](NC=O)C(C)(F)F 307586260 346130520 /nfs/dbraw/zinc/13/05/20/346130520.db2.gz PFXNQMFTHQFLCY-BYPYZUCNSA-N 0 0 137.129 0.776 10 0 ACAERN C[C@@H]1OCCN(C(N)=S)[C@@H]1C 307587547 346130877 /nfs/dbraw/zinc/13/08/77/346130877.db2.gz UMNKEUQPUQVOSF-RITPCOANSA-N 0 0 174.269 0.339 10 0 ACAERN C[C@@H]1OCCN(C(N)=S)[C@H]1C 307587548 346130918 /nfs/dbraw/zinc/13/09/18/346130918.db2.gz UMNKEUQPUQVOSF-WDSKDSINSA-N 0 0 174.269 0.339 10 0 ACAERN C[C@H]1OCCN(C(N)=S)[C@@H]1C 307587546 346130929 /nfs/dbraw/zinc/13/09/29/346130929.db2.gz UMNKEUQPUQVOSF-PHDIDXHHSA-N 0 0 174.269 0.339 10 0 ACAERN C[C@H]1[C@@H](C)OCCN1C(N)=S 307587545 346130998 /nfs/dbraw/zinc/13/09/98/346130998.db2.gz UMNKEUQPUQVOSF-NTSWFWBYSA-N 0 0 174.269 0.339 10 0 ACAERN CC[C@H](C)[C@@H]1CNC(=O)CO1 307587153 346131016 /nfs/dbraw/zinc/13/10/16/346131016.db2.gz SCKCDPAJAZPTHW-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@H](C)[C@H]1CNC(=O)CO1 307587154 346131034 /nfs/dbraw/zinc/13/10/34/346131034.db2.gz SCKCDPAJAZPTHW-NKWVEPMBSA-N 0 0 157.213 0.548 10 0 ACAERN Cn1nnc([C@H]2CCCCC2=O)n1 307587137 346131071 /nfs/dbraw/zinc/13/10/71/346131071.db2.gz RZMXSUVWTAWAHW-LURJTMIESA-N 0 0 180.211 0.437 10 0 ACAERN CC[C@@H](C)[C@H]1CNC(=O)CO1 307587155 346131106 /nfs/dbraw/zinc/13/11/06/346131106.db2.gz SCKCDPAJAZPTHW-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN Cn1nnc([C@@H]2CCCCC2=O)n1 307587138 346131123 /nfs/dbraw/zinc/13/11/23/346131123.db2.gz RZMXSUVWTAWAHW-ZCFIWIBFSA-N 0 0 180.211 0.437 10 0 ACAERN CC[C@@H](C)[C@@H]1CNC(=O)CO1 307587156 346131133 /nfs/dbraw/zinc/13/11/33/346131133.db2.gz SCKCDPAJAZPTHW-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN OCc1c[nH]c(-c2cncnc2)n1 307588600 346131331 /nfs/dbraw/zinc/13/13/31/346131331.db2.gz XUEVZOWFDFVCAD-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN Cc1nc([C@H](O)c2cn[nH]n2)cs1 307588765 346131384 /nfs/dbraw/zinc/13/13/84/346131384.db2.gz YLGNSJBBCKOXGK-SSDOTTSWSA-N 0 0 196.235 0.651 10 0 ACAERN CCCNC(=O)N1CC=CC1 307588463 346131585 /nfs/dbraw/zinc/13/15/85/346131585.db2.gz XDUZEVXWLIRWDL-UHFFFAOYSA-N 0 0 154.213 0.978 10 0 ACAERN Cc1nc([C@@H](O)c2cn[nH]n2)cs1 307588766 346131617 /nfs/dbraw/zinc/13/16/17/346131617.db2.gz YLGNSJBBCKOXGK-ZETCQYMHSA-N 0 0 196.235 0.651 10 0 ACAERN Cc1cc(CNC#N)ccn1 307588936 346131884 /nfs/dbraw/zinc/13/18/84/346131884.db2.gz YSYSZYJMLMMFCK-UHFFFAOYSA-N 0 0 147.181 0.961 10 0 ACAERN COc1nc([C@@H](C)NN)cs1 307589236 346131892 /nfs/dbraw/zinc/13/18/92/346131892.db2.gz ZYIIRRITTYLMPM-SCSAIBSYSA-N 0 0 173.241 0.676 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@@H]1[C@@H]1CCCO1 307589074 346131895 /nfs/dbraw/zinc/13/18/95/346131895.db2.gz ZHDQVNCCNGUDMM-XHNCKOQMSA-N 0 0 183.251 0.936 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@H]1[C@@H]1CCCO1 307589071 346131924 /nfs/dbraw/zinc/13/19/24/346131924.db2.gz ZHDQVNCCNGUDMM-CIUDSAMLSA-N 0 0 183.251 0.936 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@H]1[C@H]1CCCO1 307589073 346131954 /nfs/dbraw/zinc/13/19/54/346131954.db2.gz ZHDQVNCCNGUDMM-VGMNWLOBSA-N 0 0 183.251 0.936 10 0 ACAERN O[C@H]1COC[C@H]1Nc1ccccn1 307588997 346131980 /nfs/dbraw/zinc/13/19/80/346131980.db2.gz YZLPYGRPLSKRNB-SFYZADRCSA-N 0 0 180.207 0.253 10 0 ACAERN Nc1cc([C@H]2[C@@H]3COC[C@@H]32)no1 307589110 346132022 /nfs/dbraw/zinc/13/20/22/346132022.db2.gz ZLVZAZDCIZDDPU-FBMACHJBSA-N 0 0 166.180 0.617 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@@H]1[C@H]1CCCO1 307589072 346132043 /nfs/dbraw/zinc/13/20/43/346132043.db2.gz ZHDQVNCCNGUDMM-HRDYMLBCSA-N 0 0 183.251 0.936 10 0 ACAERN NC(=O)N1CCOCC12CCCC2 307589346 346132065 /nfs/dbraw/zinc/13/20/65/346132065.db2.gz AEYBZSRXIFKJLO-UHFFFAOYSA-N 0 0 184.239 0.710 10 0 ACAERN O[C@H]1COC[C@@H]1Nc1ccccn1 307588998 346132103 /nfs/dbraw/zinc/13/21/03/346132103.db2.gz YZLPYGRPLSKRNB-YUMQZZPRSA-N 0 0 180.207 0.253 10 0 ACAERN C[C@@H](NC=O)C(F)F 307589285 346132109 /nfs/dbraw/zinc/13/21/09/346132109.db2.gz ABMTVXJRIFBLLZ-GSVOUGTGSA-N 0 0 123.102 0.386 10 0 ACAERN CNc1nc(Cn2ccnc2)ns1 307589416 346132133 /nfs/dbraw/zinc/13/21/33/346132133.db2.gz AKHIGWMQUFMDFR-UHFFFAOYSA-N 0 0 195.251 0.825 10 0 ACAERN C[C@H](NC=O)C(F)F 307589287 346132200 /nfs/dbraw/zinc/13/22/00/346132200.db2.gz ABMTVXJRIFBLLZ-VKHMYHEASA-N 0 0 123.102 0.386 10 0 ACAERN COc1nc([C@H](C)NN)cs1 307589235 346132216 /nfs/dbraw/zinc/13/22/16/346132216.db2.gz ZYIIRRITTYLMPM-BYPYZUCNSA-N 0 0 173.241 0.676 10 0 ACAERN C[C@H](NC1CC1)c1ncno1 307590213 346132568 /nfs/dbraw/zinc/13/25/68/346132568.db2.gz GHIZTVAIWARDRX-YFKPBYRVSA-N 0 0 153.185 0.883 10 0 ACAERN C[C@@H](NC1CC1)c1ncno1 307590212 346132659 /nfs/dbraw/zinc/13/26/59/346132659.db2.gz GHIZTVAIWARDRX-RXMQYKEDSA-N 0 0 153.185 0.883 10 0 ACAERN CC(C)NC(=S)NC1CN(C)C1 307590171 346132713 /nfs/dbraw/zinc/13/27/13/346132713.db2.gz BRRYAEHXQYKFML-UHFFFAOYSA-N 0 0 187.312 0.173 10 0 ACAERN CCOC(=O)NC1CN(C)C1 307590323 346132717 /nfs/dbraw/zinc/13/27/17/346132717.db2.gz CAZJQYKVEVAFRG-UHFFFAOYSA-N 0 0 158.201 0.047 10 0 ACAERN C[C@@]1(c2ccncn2)COC(=N)N1 307590594 346133207 /nfs/dbraw/zinc/13/32/07/346133207.db2.gz CIYRAKOKOYLTOA-QMMMGPOBSA-N 0 0 178.195 0.037 10 0 ACAERN Cn1nncc1-c1noc(Cl)n1 307590861 346133009 /nfs/dbraw/zinc/13/30/09/346133009.db2.gz CWVCFNLVJOFSKY-UHFFFAOYSA-N 0 0 185.574 0.519 10 0 ACAERN Clc1n[nH]c(Cn2cccn2)n1 307591017 346133038 /nfs/dbraw/zinc/13/30/38/346133038.db2.gz GYEJPAVNZOKBFR-UHFFFAOYSA-N 0 0 183.602 0.703 10 0 ACAERN CC(C)[C@@H](C)[C@H]1NC(=N)NC1=O 307590397 346133154 /nfs/dbraw/zinc/13/31/54/346133154.db2.gz BMCWHGIUMFFCSR-PHDIDXHHSA-N 0 0 169.228 0.092 10 0 ACAERN O=C([O-])[C@H]1CS[C@]2(CC[C@@H]3C[C@@H]32)[NH2+]1 307591190 346133162 /nfs/dbraw/zinc/13/31/62/346133162.db2.gz DDLLPVOJHKNZQW-AYHNYZOXSA-N 0 0 199.275 0.902 10 0 ACAERN CC(C)(C)[C@H](CO)NC(N)=O 307590599 346133235 /nfs/dbraw/zinc/13/32/35/346133235.db2.gz CJCZCYURGPNFNL-YFKPBYRVSA-N 0 0 160.217 0.062 10 0 ACAERN C[C@]1(c2ccncn2)COC(=N)N1 307590592 346133236 /nfs/dbraw/zinc/13/32/36/346133236.db2.gz CIYRAKOKOYLTOA-MRVPVSSYSA-N 0 0 178.195 0.037 10 0 ACAERN O=C([O-])[C@H]1CS[C@]2(CC[C@H]3C[C@H]32)[NH2+]1 307591194 346133243 /nfs/dbraw/zinc/13/32/43/346133243.db2.gz DDLLPVOJHKNZQW-SZACMFPPSA-N 0 0 199.275 0.902 10 0 ACAERN Cc1nccnc1NC1CN(C)C1 307590483 346133262 /nfs/dbraw/zinc/13/32/62/346133262.db2.gz BRSNOONEHLMLQU-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN CC(C)[C@H](C)[C@H]1NC(=N)NC1=O 307590396 346133278 /nfs/dbraw/zinc/13/32/78/346133278.db2.gz BMCWHGIUMFFCSR-NTSWFWBYSA-N 0 0 169.228 0.092 10 0 ACAERN CC(C)[C@@H](C)[C@@H]1NC(=N)NC1=O 307590398 346133328 /nfs/dbraw/zinc/13/33/28/346133328.db2.gz BMCWHGIUMFFCSR-RITPCOANSA-N 0 0 169.228 0.092 10 0 ACAERN CC(C)(C)[C@@H](CO)NC(N)=O 307590597 346133343 /nfs/dbraw/zinc/13/33/43/346133343.db2.gz CJCZCYURGPNFNL-RXMQYKEDSA-N 0 0 160.217 0.062 10 0 ACAERN C[C@H]1C[C@H](n2cnc(N)n2)CCO1 307591835 346133639 /nfs/dbraw/zinc/13/36/39/346133639.db2.gz HQYUWHJRGXXUKD-NKWVEPMBSA-N 0 0 182.227 0.600 10 0 ACAERN CC[C@H](NC(=S)NN)C1CC1 307591212 346133641 /nfs/dbraw/zinc/13/36/41/346133641.db2.gz CCAKUBQWXQOTIR-LURJTMIESA-N 0 0 173.285 0.513 10 0 ACAERN C[C@@H]1C[C@H](n2cnc(N)n2)CCO1 307591838 346133751 /nfs/dbraw/zinc/13/37/51/346133751.db2.gz HQYUWHJRGXXUKD-RNFRBKRXSA-N 0 0 182.227 0.600 10 0 ACAERN C[C@@H]1C[C@@H](n2cnc(N)n2)CCO1 307591846 346133822 /nfs/dbraw/zinc/13/38/22/346133822.db2.gz HQYUWHJRGXXUKD-RQJHMYQMSA-N 0 0 182.227 0.600 10 0 ACAERN C[C@H]1C[C@@H](n2cnc(N)n2)CCO1 307591832 346133855 /nfs/dbraw/zinc/13/38/55/346133855.db2.gz HQYUWHJRGXXUKD-BQBZGAKWSA-N 0 0 182.227 0.600 10 0 ACAERN CC[C@@H](NC(=S)NN)C1CC1 307591213 346133901 /nfs/dbraw/zinc/13/39/01/346133901.db2.gz CCAKUBQWXQOTIR-ZCFIWIBFSA-N 0 0 173.285 0.513 10 0 ACAERN C=CC(=O)N[C@@H]1CC12CCOCC2 307592011 346134306 /nfs/dbraw/zinc/13/43/06/346134306.db2.gz CXMLMXMGUWLPDZ-MRVPVSSYSA-N 0 0 181.235 0.858 10 0 ACAERN C=CC(=O)N[C@H]1CC12CCOCC2 307592012 346134378 /nfs/dbraw/zinc/13/43/78/346134378.db2.gz CXMLMXMGUWLPDZ-QMMMGPOBSA-N 0 0 181.235 0.858 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CC[C@H]2C[C@H]21 307592593 346134516 /nfs/dbraw/zinc/13/45/16/346134516.db2.gz FHZQQDASSWJXLV-RRKCRQDMSA-N 0 0 155.197 0.459 10 0 ACAERN Nc1ncc2c(n1)[C@@H]1C[C@@H]1C2 307593272 346134672 /nfs/dbraw/zinc/13/46/72/346134672.db2.gz HBFRWLMFLZSHQY-UJURSFKZSA-N 0 0 147.181 0.718 10 0 ACAERN Cn1ncc(-c2cnc[nH]c2=S)n1 307593072 346134685 /nfs/dbraw/zinc/13/46/85/346134685.db2.gz IMUIUYFSNIGZKY-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN NC(=S)NCc1ccc(=O)[nH]c1 307593189 346134723 /nfs/dbraw/zinc/13/47/23/346134723.db2.gz GUESYIBZNZKJHT-UHFFFAOYSA-N 0 0 183.236 0.120 10 0 ACAERN CC(C)CC[C@@H]1NCC(=O)NC1=O 307593499 346134849 /nfs/dbraw/zinc/13/48/49/346134849.db2.gz HHXGIOLOPYMDCQ-ZETCQYMHSA-N 0 0 184.239 0.037 10 0 ACAERN Cc1cccc(N2CC(O)C2)c1N 307592887 346134920 /nfs/dbraw/zinc/13/49/20/346134920.db2.gz IKGRATFERPXLAR-UHFFFAOYSA-N 0 0 178.235 0.758 10 0 ACAERN CC(C)CC[C@H]1NCC(=O)NC1=O 307593498 346134946 /nfs/dbraw/zinc/13/49/46/346134946.db2.gz HHXGIOLOPYMDCQ-SSDOTTSWSA-N 0 0 184.239 0.037 10 0 ACAERN O=c1[nH]cc(CNc2nncs2)[nH]1 307594548 346135305 /nfs/dbraw/zinc/13/53/05/346135305.db2.gz KHVOTXGGZADXIL-UHFFFAOYSA-N 0 0 197.223 0.167 10 0 ACAERN CNc1nc(-c2nncn2C)cs1 307594600 346135309 /nfs/dbraw/zinc/13/53/09/346135309.db2.gz KJTWUPKVXDJSHE-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1CCO[C@H]1C 307594830 346135832 /nfs/dbraw/zinc/13/58/32/346135832.db2.gz KRSOXIYTPMPUHV-XSPKLOCKSA-N 0 0 183.251 0.936 10 0 ACAERN c1c[nH]c(N2CCn3ccnc3C2)n1 307595300 346135925 /nfs/dbraw/zinc/13/59/25/346135925.db2.gz JZSGTGWPIZZATC-UHFFFAOYSA-N 0 0 189.222 0.626 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CCO[C@@H]1C 307594829 346135943 /nfs/dbraw/zinc/13/59/43/346135943.db2.gz KRSOXIYTPMPUHV-KZVJFYERSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CCO[C@H]1C 307594828 346135945 /nfs/dbraw/zinc/13/59/45/346135945.db2.gz KRSOXIYTPMPUHV-JBDRJPRFSA-N 0 0 183.251 0.936 10 0 ACAERN CCC[S@](=O)Nc1ncc[nH]1 307596267 346136197 /nfs/dbraw/zinc/13/61/97/346136197.db2.gz METBTRUTPQWJGO-NSHDSACASA-N 0 0 173.241 0.895 10 0 ACAERN C[C@H](N1CCNC1=O)C(F)(F)F 307596109 346136202 /nfs/dbraw/zinc/13/62/02/346136202.db2.gz LMLMAHDCEQFSSJ-BYPYZUCNSA-N 0 0 182.145 0.962 10 0 ACAERN CCC[S@@](=O)Nc1ncc[nH]1 307596266 346136208 /nfs/dbraw/zinc/13/62/08/346136208.db2.gz METBTRUTPQWJGO-LLVKDONJSA-N 0 0 173.241 0.895 10 0 ACAERN C[C@@H](N1CCNC1=O)C(F)(F)F 307596110 346136211 /nfs/dbraw/zinc/13/62/11/346136211.db2.gz LMLMAHDCEQFSSJ-SCSAIBSYSA-N 0 0 182.145 0.962 10 0 ACAERN CO[C@@H]1C[C@H](NN)C12CCC2 307595601 346136214 /nfs/dbraw/zinc/13/62/14/346136214.db2.gz KQDYIJVWCUCJPP-NKWVEPMBSA-N 0 0 156.229 0.407 10 0 ACAERN CO[C@@H]1C[C@@H](NN)C12CCC2 307595602 346136310 /nfs/dbraw/zinc/13/63/10/346136310.db2.gz KQDYIJVWCUCJPP-RNFRBKRXSA-N 0 0 156.229 0.407 10 0 ACAERN CO[C@H]1C[C@H](NN)C12CCC2 307595600 346136323 /nfs/dbraw/zinc/13/63/23/346136323.db2.gz KQDYIJVWCUCJPP-BQBZGAKWSA-N 0 0 156.229 0.407 10 0 ACAERN CO[C@H]1C[C@@H](NN)C12CCC2 307595603 346136365 /nfs/dbraw/zinc/13/63/65/346136365.db2.gz KQDYIJVWCUCJPP-RQJHMYQMSA-N 0 0 156.229 0.407 10 0 ACAERN CC[C@@]1(C2CC2)CNC(=O)CO1 307595982 346136368 /nfs/dbraw/zinc/13/63/68/346136368.db2.gz LDUMFZOWULGJID-VIFPVBQESA-N 0 0 169.224 0.692 10 0 ACAERN Nc1nc(C(=O)N2CCC2)cs1 307595554 346136403 /nfs/dbraw/zinc/13/64/03/346136403.db2.gz KLHOZLNVWXFTTG-UHFFFAOYSA-N 0 0 183.236 0.571 10 0 ACAERN C[C@H](NC(=S)NN)C(F)(F)F 307595778 346136449 /nfs/dbraw/zinc/13/64/49/346136449.db2.gz KWJVOCOGSSIKCI-REOHCLBHSA-N 0 0 187.190 0.275 10 0 ACAERN C[C@@H](NC(=S)NN)C(F)(F)F 307595780 346136455 /nfs/dbraw/zinc/13/64/55/346136455.db2.gz KWJVOCOGSSIKCI-UWTATZPHSA-N 0 0 187.190 0.275 10 0 ACAERN CC[C@]1(C2CC2)CNC(=O)CO1 307595981 346136506 /nfs/dbraw/zinc/13/65/06/346136506.db2.gz LDUMFZOWULGJID-SECBINFHSA-N 0 0 169.224 0.692 10 0 ACAERN C[S@@](=O)C1(CNC#N)CCC1 307596760 346136691 /nfs/dbraw/zinc/13/66/91/346136691.db2.gz MNXTWWVDPFFCMS-LLVKDONJSA-N 0 0 172.253 0.358 10 0 ACAERN C[S@](=O)C1(CNC#N)CCC1 307596761 346136719 /nfs/dbraw/zinc/13/67/19/346136719.db2.gz MNXTWWVDPFFCMS-NSHDSACASA-N 0 0 172.253 0.358 10 0 ACAERN [NH3+]CCc1sccc1C(=O)[O-] 307596775 346137150 /nfs/dbraw/zinc/13/71/50/346137150.db2.gz MPNUIOBGMXBJHC-UHFFFAOYSA-N 0 0 171.221 0.948 10 0 ACAERN Cc1cc(Cn2cnc(N)n2)no1 307596469 346137169 /nfs/dbraw/zinc/13/71/69/346137169.db2.gz MKUPKARJRQUYGE-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN Cc1noc([C@H]2COC(C)(C)[C@@H]2O)n1 307597332 346137299 /nfs/dbraw/zinc/13/72/99/346137299.db2.gz NLDMJDRABKASAJ-NKWVEPMBSA-N 0 0 198.222 0.631 10 0 ACAERN CNC(=O)C(F)=C(C)C 307597109 346137428 /nfs/dbraw/zinc/13/74/28/346137428.db2.gz NFTKJOWZFLJOKD-UHFFFAOYSA-N 0 0 131.150 0.996 10 0 ACAERN Cc1noc([C@@H]2COC(C)(C)[C@@H]2O)n1 307597333 346137438 /nfs/dbraw/zinc/13/74/38/346137438.db2.gz NLDMJDRABKASAJ-RNFRBKRXSA-N 0 0 198.222 0.631 10 0 ACAERN N#CN[C@H](CO)C1CCCC1 307597086 346137460 /nfs/dbraw/zinc/13/74/60/346137460.db2.gz NDBUEOSGANMRHL-MRVPVSSYSA-N 0 0 154.213 0.608 10 0 ACAERN N#CN[C@@H](CO)C1CCCC1 307597087 346137490 /nfs/dbraw/zinc/13/74/90/346137490.db2.gz NDBUEOSGANMRHL-QMMMGPOBSA-N 0 0 154.213 0.608 10 0 ACAERN Cc1noc([C@H]2COC(C)(C)[C@H]2O)n1 307597331 346137503 /nfs/dbraw/zinc/13/75/03/346137503.db2.gz NLDMJDRABKASAJ-BQBZGAKWSA-N 0 0 198.222 0.631 10 0 ACAERN Cc1noc([C@@H]2COC(C)(C)[C@H]2O)n1 307597334 346137585 /nfs/dbraw/zinc/13/75/85/346137585.db2.gz NLDMJDRABKASAJ-RQJHMYQMSA-N 0 0 198.222 0.631 10 0 ACAERN COCc1ccc(C(=N)N)o1 307597416 346137690 /nfs/dbraw/zinc/13/76/90/346137690.db2.gz NQLVTPZOVRTHRF-UHFFFAOYSA-N 0 0 154.169 0.710 10 0 ACAERN CCc1nsc(NC2CN(C)C2)n1 307598274 346138081 /nfs/dbraw/zinc/13/80/81/346138081.db2.gz ORHQQHUKKGBGSX-UHFFFAOYSA-N 0 0 198.295 0.826 10 0 ACAERN CN1CC(Nc2cncc(Cl)n2)C1 307598186 346138086 /nfs/dbraw/zinc/13/80/86/346138086.db2.gz PBJVOUPHZQQUFV-UHFFFAOYSA-N 0 0 198.657 0.856 10 0 ACAERN Cc1cc(N[S@](C)=O)ncc1N 307599070 346138515 /nfs/dbraw/zinc/13/85/15/346138515.db2.gz PREBYTMVJAMAKT-LBPRGKRZSA-N 0 0 185.252 0.678 10 0 ACAERN C[C@H]1CSCCN(C(N)=S)C1 307599978 346138928 /nfs/dbraw/zinc/13/89/28/346138928.db2.gz RVDFIXVJMGYTCB-ZCFIWIBFSA-N 0 0 190.337 0.915 10 0 ACAERN Cc1n[nH]c(C)c1-n1cnc(N)n1 307599297 346138569 /nfs/dbraw/zinc/13/85/69/346138569.db2.gz QUJYSTJKQVFJBA-UHFFFAOYSA-N 0 0 178.199 0.189 10 0 ACAERN C[C@H](C(F)F)n1nnnc1N 307599365 346138586 /nfs/dbraw/zinc/13/85/86/346138586.db2.gz QBEDOIAOXLTKLI-UWTATZPHSA-N 0 0 163.131 0.081 10 0 ACAERN Cc1cc(N[S@@](C)=O)ncc1N 307599068 346138593 /nfs/dbraw/zinc/13/85/93/346138593.db2.gz PREBYTMVJAMAKT-GFCCVEGCSA-N 0 0 185.252 0.678 10 0 ACAERN Cn1[n-]nc2c(=[NH2+])cccc1-2 307598732 346138628 /nfs/dbraw/zinc/13/86/28/346138628.db2.gz PWDLBIYVNPCMID-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN C[C@H]1C[C@@]2(CCO1)COCC(=O)N2 307600461 346138894 /nfs/dbraw/zinc/13/88/94/346138894.db2.gz RDZMHXGRMOACTH-CBAPKCEASA-N 0 0 185.223 0.071 10 0 ACAERN CC[C@H]1NC(=O)[C@@H]1C1CC1 307599974 346139036 /nfs/dbraw/zinc/13/90/36/346139036.db2.gz RURNFHGCPDALJM-RNFRBKRXSA-N 0 0 139.198 0.921 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)COCC(=O)N2 307600460 346139067 /nfs/dbraw/zinc/13/90/67/346139067.db2.gz RDZMHXGRMOACTH-APPZFPTMSA-N 0 0 185.223 0.071 10 0 ACAERN Cc1cnc(-n2cnc(N)n2)s1 307600016 346139071 /nfs/dbraw/zinc/13/90/71/346139071.db2.gz RYDLKSRPAGPMKN-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN C[C@@H]1CSCCN(C(N)=S)C1 307599977 346139085 /nfs/dbraw/zinc/13/90/85/346139085.db2.gz RVDFIXVJMGYTCB-LURJTMIESA-N 0 0 190.337 0.915 10 0 ACAERN CC[C@@H]1NC(=O)[C@H]1C1CC1 307599968 346139089 /nfs/dbraw/zinc/13/90/89/346139089.db2.gz RURNFHGCPDALJM-BQBZGAKWSA-N 0 0 139.198 0.921 10 0 ACAERN Cc1nnsc1[C@@H]1CC(=O)N1 307599711 346139094 /nfs/dbraw/zinc/13/90/94/346139094.db2.gz RKDOXTLZIOOAPE-BYPYZUCNSA-N 0 0 169.209 0.408 10 0 ACAERN C[C@H]1C[C@]2(CCO1)COCC(=O)N2 307600462 346139112 /nfs/dbraw/zinc/13/91/12/346139112.db2.gz RDZMHXGRMOACTH-IONNQARKSA-N 0 0 185.223 0.071 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H]1C1CC1 307599973 346139114 /nfs/dbraw/zinc/13/91/14/346139114.db2.gz RURNFHGCPDALJM-NKWVEPMBSA-N 0 0 139.198 0.921 10 0 ACAERN CNc1nc(-c2nc(N)n[nH]2)cs1 307600378 346139141 /nfs/dbraw/zinc/13/91/41/346139141.db2.gz QWPMDJRBDNXXMN-UHFFFAOYSA-N 0 0 196.239 0.552 10 0 ACAERN CC[C@H]1NC(=O)[C@H]1C1CC1 307599975 346139196 /nfs/dbraw/zinc/13/91/96/346139196.db2.gz RURNFHGCPDALJM-RQJHMYQMSA-N 0 0 139.198 0.921 10 0 ACAERN CCOC1CN(c2cc(N)ns2)C1 307600552 346139406 /nfs/dbraw/zinc/13/94/06/346139406.db2.gz SPNQGMXFVIZIFH-UHFFFAOYSA-N 0 0 199.279 0.950 10 0 ACAERN CC(C)N1CC(NC#N)C1 307600976 346139434 /nfs/dbraw/zinc/13/94/34/346139434.db2.gz RRUPNVDAKGOLRU-UHFFFAOYSA-N 0 0 139.202 0.150 10 0 ACAERN Cn1nccc1-c1cc[nH]c(=O)n1 307601379 346139586 /nfs/dbraw/zinc/13/95/86/346139586.db2.gz SAWOQJGCHTUZSS-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1ncccc1-n1cnc(N)n1 307601005 346139590 /nfs/dbraw/zinc/13/95/90/346139590.db2.gz UCOPUUMAMHYMQV-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN COC1CN(c2ncc(N)cc2C)C1 307600692 346139671 /nfs/dbraw/zinc/13/96/71/346139671.db2.gz RHIGPCAZVOENLU-UHFFFAOYSA-N 0 0 193.250 0.807 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)COCC(=O)N2 307600463 346139674 /nfs/dbraw/zinc/13/96/74/346139674.db2.gz RDZMHXGRMOACTH-VXNVDRBHSA-N 0 0 185.223 0.071 10 0 ACAERN CC[C@H]1C[C@H]1C(=O)NC 307602143 346139989 /nfs/dbraw/zinc/13/99/89/346139989.db2.gz SYMGDOSNGGESGB-NTSWFWBYSA-N 0 0 127.187 0.779 10 0 ACAERN Cn1cc([C@H](O)Cn2cccn2)cn1 307601813 346140044 /nfs/dbraw/zinc/14/00/44/346140044.db2.gz SOUHRXJIKVDFMM-SECBINFHSA-N 0 0 192.222 0.350 10 0 ACAERN CC[C@@H]1C[C@@H]1C(=O)NC 307602144 346140046 /nfs/dbraw/zinc/14/00/46/346140046.db2.gz SYMGDOSNGGESGB-RITPCOANSA-N 0 0 127.187 0.779 10 0 ACAERN CSCSc1nc(=O)[nH]n1C 307602162 346140077 /nfs/dbraw/zinc/14/00/77/346140077.db2.gz SZCJAMUUQDNXFC-UHFFFAOYSA-N 0 0 191.281 0.521 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1N1CCC(=O)C1 307601626 346140161 /nfs/dbraw/zinc/14/01/61/346140161.db2.gz VCSSUHMADLDLSJ-WEDXCCLWSA-N 0 0 183.251 0.827 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1N1CCC(=O)C1 307601623 346140180 /nfs/dbraw/zinc/14/01/80/346140180.db2.gz VCSSUHMADLDLSJ-KHQFGBGNSA-N 0 0 183.251 0.827 10 0 ACAERN C[C@@H]1C[C@H](N2CCC(=O)C2)[C@@H](C)O1 307601624 346140273 /nfs/dbraw/zinc/14/02/73/346140273.db2.gz VCSSUHMADLDLSJ-MRTMQBJTSA-N 0 0 183.251 0.827 10 0 ACAERN CNc1nc(Cn2cccn2)ns1 307602324 346140563 /nfs/dbraw/zinc/14/05/63/346140563.db2.gz WNTOWILVNSMDHW-UHFFFAOYSA-N 0 0 195.251 0.825 10 0 ACAERN Cn1cnnc1C(=O)c1ccoc1 307602168 346140596 /nfs/dbraw/zinc/14/05/96/346140596.db2.gz SZHGUFXHDFOXJH-UHFFFAOYSA-N 0 0 177.163 0.639 10 0 ACAERN CC[C@H](C)[C@@]1(C)N=C(NC)NC1=O 307602899 346140763 /nfs/dbraw/zinc/14/07/63/346140763.db2.gz XXVDWYWGKFBBJC-IMTBSYHQSA-N 0 0 183.255 0.496 10 0 ACAERN CC[C@H](C)[C@]1(C)N=C(NC)NC1=O 307602901 346140838 /nfs/dbraw/zinc/14/08/38/346140838.db2.gz XXVDWYWGKFBBJC-RCOVLWMOSA-N 0 0 183.255 0.496 10 0 ACAERN Nc1cccc(F)c1N1CC(O)C1 307603901 346141211 /nfs/dbraw/zinc/14/12/11/346141211.db2.gz UTXZFILBXJCGFS-UHFFFAOYSA-N 0 0 182.198 0.589 10 0 ACAERN O[C@H](Cn1cccn1)c1cnccn1 307604748 346141674 /nfs/dbraw/zinc/14/16/74/346141674.db2.gz WXENIPSPYDVRCZ-SECBINFHSA-N 0 0 190.206 0.407 10 0 ACAERN C/C=C/CNC(=O)N[C@H]1CCOC1 307604189 346141678 /nfs/dbraw/zinc/14/16/78/346141678.db2.gz VMMDQOPHTJDIAA-SGJFDWMWSA-N 0 0 184.239 0.651 10 0 ACAERN CC1(C)CC(N2CC(=O)CC2=O)C1 307604554 346141726 /nfs/dbraw/zinc/14/17/26/346141726.db2.gz WKTFPPNDPWRYAR-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN O[C@@H](Cn1cccn1)c1cnccn1 307604749 346141746 /nfs/dbraw/zinc/14/17/46/346141746.db2.gz WXENIPSPYDVRCZ-VIFPVBQESA-N 0 0 190.206 0.407 10 0 ACAERN CC(=O)NCC1(CF)CC1 307604865 346141766 /nfs/dbraw/zinc/14/17/66/346141766.db2.gz XDDYNJWSRWJGDV-UHFFFAOYSA-N 0 0 145.177 0.872 10 0 ACAERN C/C=C/CNC(=O)N[C@@H]1CCOC1 307604190 346141778 /nfs/dbraw/zinc/14/17/78/346141778.db2.gz VMMDQOPHTJDIAA-UFUPEUMYSA-N 0 0 184.239 0.651 10 0 ACAERN Cc1noc([C@@]2(C)CNC(=O)C2)n1 307604107 346141788 /nfs/dbraw/zinc/14/17/88/346141788.db2.gz VHLNNAOLTDABOT-MRVPVSSYSA-N 0 0 181.195 0.156 10 0 ACAERN Cc1noc([C@]2(C)CNC(=O)C2)n1 307604108 346141841 /nfs/dbraw/zinc/14/18/41/346141841.db2.gz VHLNNAOLTDABOT-QMMMGPOBSA-N 0 0 181.195 0.156 10 0 ACAERN CC(=O)NC1=NC(=O)NC1(C)C 307604412 346141901 /nfs/dbraw/zinc/14/19/01/346141901.db2.gz WBZKJQFOCKGJBS-UHFFFAOYSA-N 0 0 169.184 0.023 10 0 ACAERN O=c1ncc2c([nH]1)[C@@H]1C[C@@H]1C2 307605118 346142206 /nfs/dbraw/zinc/14/22/06/346142206.db2.gz XSUMSAKHMKQGEP-UJURSFKZSA-N 0 0 148.165 0.842 10 0 ACAERN CCNc1cncc2nncn12 307605639 346142335 /nfs/dbraw/zinc/14/23/35/346142335.db2.gz YWUGVAKFCCRJKW-UHFFFAOYSA-N 0 0 163.184 0.556 10 0 ACAERN CC1(C)OCc2cc(NN)nnc21 307604969 346142347 /nfs/dbraw/zinc/14/23/47/346142347.db2.gz XMBLUJAIOAYMTD-UHFFFAOYSA-N 0 0 180.211 0.528 10 0 ACAERN Cn1nncc1Cn1cc[nH]c1=S 307605132 346142355 /nfs/dbraw/zinc/14/23/55/346142355.db2.gz XTOLMBTZEZZJPB-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN O=c1ncc2c([nH]1)[C@H]1C[C@H]1C2 307605119 346142417 /nfs/dbraw/zinc/14/24/17/346142417.db2.gz XSUMSAKHMKQGEP-XINAWCOVSA-N 0 0 148.165 0.842 10 0 ACAERN Nc1ncccc1OC(=O)NC1CC1 307606872 346142657 /nfs/dbraw/zinc/14/26/57/346142657.db2.gz FAJFHJKBPDJRPM-UHFFFAOYSA-N 0 0 193.206 0.915 10 0 ACAERN CNC(=O)[C@H](O)CC(C)(C)C 307606834 346142667 /nfs/dbraw/zinc/14/26/67/346142667.db2.gz DXGYDKOVKITOMN-ZCFIWIBFSA-N 0 0 159.229 0.530 10 0 ACAERN CC[C@](C)(O)[C@H](O)c1cn(C)nc1C 307606481 346142749 /nfs/dbraw/zinc/14/27/49/346142749.db2.gz DPQDLRSVKYYVBD-ZJUUUORDSA-N 0 0 198.266 0.923 10 0 ACAERN C[C@H](NC=O)[C@@H]1CCCCO1 307606408 346142796 /nfs/dbraw/zinc/14/27/96/346142796.db2.gz DNPUZYZYGREBPX-YUMQZZPRSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@H](NC=O)[C@H]1CCCCO1 307606403 346142829 /nfs/dbraw/zinc/14/28/29/346142829.db2.gz DNPUZYZYGREBPX-JGVFFNPUSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H](NC=O)[C@@H]1CCCCO1 307606407 346142898 /nfs/dbraw/zinc/14/28/98/346142898.db2.gz DNPUZYZYGREBPX-SFYZADRCSA-N 0 0 157.213 0.690 10 0 ACAERN CC[C@@](C)(O)[C@H](O)c1cn(C)nc1C 307606470 346142995 /nfs/dbraw/zinc/14/29/95/346142995.db2.gz DPQDLRSVKYYVBD-NXEZZACHSA-N 0 0 198.266 0.923 10 0 ACAERN CNC(=O)[C@@H](O)CC(C)(C)C 307606833 346142999 /nfs/dbraw/zinc/14/29/99/346142999.db2.gz DXGYDKOVKITOMN-LURJTMIESA-N 0 0 159.229 0.530 10 0 ACAERN CC[C@](C)(O)[C@@H](O)c1cn(C)nc1C 307606474 346143015 /nfs/dbraw/zinc/14/30/15/346143015.db2.gz DPQDLRSVKYYVBD-UWVGGRQHSA-N 0 0 198.266 0.923 10 0 ACAERN CC[C@@](C)(O)[C@@H](O)c1cn(C)nc1C 307606477 346143092 /nfs/dbraw/zinc/14/30/92/346143092.db2.gz DPQDLRSVKYYVBD-VHSXEESVSA-N 0 0 198.266 0.923 10 0 ACAERN C[C@@H](NC=O)[C@H]1CCCCO1 307606399 346143105 /nfs/dbraw/zinc/14/31/05/346143105.db2.gz DNPUZYZYGREBPX-HTQZYQBOSA-N 0 0 157.213 0.690 10 0 ACAERN Cc1ccnc(-c2ncnn2C)c1N 307607325 346143211 /nfs/dbraw/zinc/14/32/11/346143211.db2.gz BPGPODXLZCZKKQ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1cncc(/C=C/C(N)=O)c1 307607087 346143379 /nfs/dbraw/zinc/14/33/79/346143379.db2.gz ATIFGKFTWRZHNV-NSCUHMNNSA-N 0 0 162.192 0.889 10 0 ACAERN CC1(C)C[C@H]1Nc1ccc(=O)[nH]n1 307607082 346143527 /nfs/dbraw/zinc/14/35/27/346143527.db2.gz ASTNTLWQLNBWKS-ZCFIWIBFSA-N 0 0 179.223 0.980 10 0 ACAERN CC1(C)C[C@@H]1Nc1ccc(=O)[nH]n1 307607081 346143576 /nfs/dbraw/zinc/14/35/76/346143576.db2.gz ASTNTLWQLNBWKS-LURJTMIESA-N 0 0 179.223 0.980 10 0 ACAERN Cn1cc(Nc2cn[nH]c2)cn1 307607666 346143671 /nfs/dbraw/zinc/14/36/71/346143671.db2.gz CCKCNBYRLRTUNX-UHFFFAOYSA-N 0 0 163.184 0.887 10 0 ACAERN Cn1ncc(Cn2ccc(Cl)n2)n1 307607687 346143680 /nfs/dbraw/zinc/14/36/80/346143680.db2.gz CGOYUADCBHCEIW-UHFFFAOYSA-N 0 0 197.629 0.713 10 0 ACAERN CNC(=S)NCCCF 307607559 346143707 /nfs/dbraw/zinc/14/37/07/346143707.db2.gz CLMWCFFPXQGFBS-UHFFFAOYSA-N 0 0 150.222 0.440 10 0 ACAERN CC[C@@]1(C)C[C@H]1N1CC(=O)NC1=O 307608414 346143815 /nfs/dbraw/zinc/14/38/15/346143815.db2.gz DUGQXWVCKPBMIM-MUWHJKNJSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@]1(C)C[C@H]1N1CC(=O)NC1=O 307608412 346143826 /nfs/dbraw/zinc/14/38/26/346143826.db2.gz DUGQXWVCKPBMIM-HZGVNTEJSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@]1(C)C[C@@H]1N1CC(=O)NC1=O 307608413 346143902 /nfs/dbraw/zinc/14/39/02/346143902.db2.gz DUGQXWVCKPBMIM-IMTBSYHQSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@@]1(C)C[C@@H]1N1CC(=O)NC1=O 307608415 346143919 /nfs/dbraw/zinc/14/39/19/346143919.db2.gz DUGQXWVCKPBMIM-RCOVLWMOSA-N 0 0 182.223 0.727 10 0 ACAERN [NH3+]CCNc1ncc(C(=O)[O-])s1 307608091 346143968 /nfs/dbraw/zinc/14/39/68/346143968.db2.gz CMOVBQAKSXMUCD-UHFFFAOYSA-N 0 0 187.224 0.212 10 0 ACAERN CCC[C@@]1(C2CC2)NCC(=O)NC1=O 307608007 346143987 /nfs/dbraw/zinc/14/39/87/346143987.db2.gz DHRALTAFRAKXLX-JTQLQIEISA-N 0 0 196.250 0.181 10 0 ACAERN O=C(C1=CCC1)N1CCCO1 307608672 346144352 /nfs/dbraw/zinc/14/43/52/346144352.db2.gz CYOGXDPKQWTRDP-UHFFFAOYSA-N 0 0 153.181 0.871 10 0 ACAERN NC(=O)NC1CCC(F)CC1 307608080 346144046 /nfs/dbraw/zinc/14/40/46/346144046.db2.gz CLSPLAOENWPMNY-UHFFFAOYSA-N 0 0 160.192 0.935 10 0 ACAERN CC(=O)C(=O)N1CC[C@H](C)C1 307608327 346144050 /nfs/dbraw/zinc/14/40/50/346144050.db2.gz CUBWKHXRFXQVRH-LURJTMIESA-N 0 0 155.197 0.444 10 0 ACAERN CCC[C@]1(C2CC2)NCC(=O)NC1=O 307608008 346144058 /nfs/dbraw/zinc/14/40/58/346144058.db2.gz DHRALTAFRAKXLX-SNVBAGLBSA-N 0 0 196.250 0.181 10 0 ACAERN CCCS(=O)(=O)N1CCC1 307608185 346144065 /nfs/dbraw/zinc/14/40/65/346144065.db2.gz CXUBXOXQEQYFKX-UHFFFAOYSA-N 0 0 163.242 0.432 10 0 ACAERN Cn1nc(C2(C)CC2)nc1N 307608233 346144120 /nfs/dbraw/zinc/14/41/20/346144120.db2.gz CRTIYZYEKVQOTQ-UHFFFAOYSA-N 0 0 152.201 0.449 10 0 ACAERN CC(=O)C(=O)N1CC[C@@H](C)C1 307608332 346144150 /nfs/dbraw/zinc/14/41/50/346144150.db2.gz CUBWKHXRFXQVRH-ZCFIWIBFSA-N 0 0 155.197 0.444 10 0 ACAERN NC(=O)CSCc1cscn1 307608263 346144154 /nfs/dbraw/zinc/14/41/54/346144154.db2.gz GFXKZSZLAHIISN-UHFFFAOYSA-N 0 0 188.277 0.862 10 0 ACAERN C[C@H](C(N)=O)[N@H+](C)C1CC(C)(C)C1 307609087 346144349 /nfs/dbraw/zinc/14/43/49/346144349.db2.gz DVULZPZITOCFLX-SSDOTTSWSA-N 0 0 184.283 0.981 10 0 ACAERN Cn1ncc(-c2nc(C=O)cs2)n1 307609498 346144369 /nfs/dbraw/zinc/14/43/69/346144369.db2.gz HRVHEHHOCBVTKT-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN CNc1nnc(C(=O)N2CCC2)s1 307608934 346144436 /nfs/dbraw/zinc/14/44/36/346144436.db2.gz DRYDEIXLOAZCFB-UHFFFAOYSA-N 0 0 198.251 0.426 10 0 ACAERN CC1=CCC[N@@H+]([C@H](C)C(N)=O)C1 307608833 346144453 /nfs/dbraw/zinc/14/44/53/346144453.db2.gz FISRQHRGZULNDG-MRVPVSSYSA-N 0 0 168.240 0.512 10 0 ACAERN CC1=CCC[N@@H+]([C@@H](C)C(N)=O)C1 307608834 346144464 /nfs/dbraw/zinc/14/44/64/346144464.db2.gz FISRQHRGZULNDG-QMMMGPOBSA-N 0 0 168.240 0.512 10 0 ACAERN CNC(=O)C1(O)CCCC1 307609161 346144516 /nfs/dbraw/zinc/14/45/16/346144516.db2.gz DNLJOLUQTPZVMY-UHFFFAOYSA-N 0 0 143.186 0.038 10 0 ACAERN C[C@@H](C(N)=O)[N@H+](C)C1CC(C)(C)C1 307609088 346144566 /nfs/dbraw/zinc/14/45/66/346144566.db2.gz DVULZPZITOCFLX-ZETCQYMHSA-N 0 0 184.283 0.981 10 0 ACAERN CC[N@@H+]1CC[C@@H](N2CC(C(=O)[O-])C2)C1 307609488 346144581 /nfs/dbraw/zinc/14/45/81/346144581.db2.gz GFOWWGYRGVOHDH-SECBINFHSA-N 0 0 198.266 0.097 10 0 ACAERN COc1ccc(C(N)=O)nc1Cl 307609191 346144623 /nfs/dbraw/zinc/14/46/23/346144623.db2.gz DPWWNCQBBXYHPF-UHFFFAOYSA-N 0 0 186.598 0.843 10 0 ACAERN CC[N@@H+]1CC[C@H](N2CC(C(=O)[O-])C2)C1 307609490 346144625 /nfs/dbraw/zinc/14/46/25/346144625.db2.gz GFOWWGYRGVOHDH-VIFPVBQESA-N 0 0 198.266 0.097 10 0 ACAERN COC[C@H](O)c1ccsn1 307609673 346144892 /nfs/dbraw/zinc/14/48/92/346144892.db2.gz FRUCCIACZRKOIR-LURJTMIESA-N 0 0 159.210 0.823 10 0 ACAERN Cn1cc(C(=O)[C@@H]2CCOC2)nn1 307609625 346144997 /nfs/dbraw/zinc/14/49/97/346144997.db2.gz FJUBQCJELBEVAR-ZCFIWIBFSA-N 0 0 181.195 0.034 10 0 ACAERN Cn1cc(C(=O)[C@H]2CCOC2)nn1 307609624 346145044 /nfs/dbraw/zinc/14/50/44/346145044.db2.gz FJUBQCJELBEVAR-LURJTMIESA-N 0 0 181.195 0.034 10 0 ACAERN Nc1nnc(Nn2cccc2)[nH]1 307609877 346145080 /nfs/dbraw/zinc/14/50/80/346145080.db2.gz GYUMTYYKJUHZTA-UHFFFAOYSA-N 0 0 164.172 0.064 10 0 ACAERN COC[C@@H](O)c1ccsn1 307609674 346145143 /nfs/dbraw/zinc/14/51/43/346145143.db2.gz FRUCCIACZRKOIR-ZCFIWIBFSA-N 0 0 159.210 0.823 10 0 ACAERN CC(C)Nc1cc(C(N)=S)ncn1 307610153 346145206 /nfs/dbraw/zinc/14/52/06/346145206.db2.gz FGLBUMRELVSIAK-UHFFFAOYSA-N 0 0 196.279 0.931 10 0 ACAERN C[C@H]1CC[C@@H](C)[C@@H]1NC(=O)[C@@H](C)O 307610537 346145515 /nfs/dbraw/zinc/14/55/15/346145515.db2.gz IUSIIRPCQOCVCY-XAVMHZPKSA-N 0 0 185.267 0.918 10 0 ACAERN CSC(C)(C)[C@@H](C)NN 307611102 346145518 /nfs/dbraw/zinc/14/55/18/346145518.db2.gz IGZJBFWUZLICNU-RXMQYKEDSA-N 0 0 148.275 0.980 10 0 ACAERN O=C(Nc1ncon1)C1CC=CC1 307611211 346145525 /nfs/dbraw/zinc/14/55/25/346145525.db2.gz GDXVMMUCCAEHAZ-UHFFFAOYSA-N 0 0 179.179 0.974 10 0 ACAERN C[C@H]1CC[C@H](C)C1NC(=O)[C@@H](C)O 307610535 346145555 /nfs/dbraw/zinc/14/55/55/346145555.db2.gz IUSIIRPCQOCVCY-BIIVOSGPSA-N 0 0 185.267 0.918 10 0 ACAERN CC1=C(C)C[N@H+](CC(N)=O)CC1 307610884 346145668 /nfs/dbraw/zinc/14/56/68/346145668.db2.gz HYCXIMALSGNYHO-UHFFFAOYSA-N 0 0 168.240 0.514 10 0 ACAERN C[C@@H](O)C(=O)NC1[C@H](C)CC[C@H]1C 307610536 346145699 /nfs/dbraw/zinc/14/56/99/346145699.db2.gz IUSIIRPCQOCVCY-BWZBUEFSSA-N 0 0 185.267 0.918 10 0 ACAERN CSC(C)(C)[C@H](C)NN 307611105 346145727 /nfs/dbraw/zinc/14/57/27/346145727.db2.gz IGZJBFWUZLICNU-YFKPBYRVSA-N 0 0 148.275 0.980 10 0 ACAERN CNC(=O)[C@@H]1CCCO[C@H]1C 307612617 346146428 /nfs/dbraw/zinc/14/64/28/346146428.db2.gz IHUMRRMMJPXKRQ-NKWVEPMBSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1nnsc1C(=O)N[C@H]1C[C@H]1C 307612327 346146435 /nfs/dbraw/zinc/14/64/35/346146435.db2.gz IERZPLFQXYRZBR-XINAWCOVSA-N 0 0 197.263 0.985 10 0 ACAERN Cc1nnsc1C(=O)N[C@H]1C[C@@H]1C 307612325 346146485 /nfs/dbraw/zinc/14/64/85/346146485.db2.gz IERZPLFQXYRZBR-NJGYIYPDSA-N 0 0 197.263 0.985 10 0 ACAERN Cc1cc(C(=O)N(C)C)nc(C)n1 307612298 346146509 /nfs/dbraw/zinc/14/65/09/346146509.db2.gz HYBRZFQFQLUARI-UHFFFAOYSA-N 0 0 179.223 0.795 10 0 ACAERN CN(C)c1nccc(NCCF)n1 307612614 346146523 /nfs/dbraw/zinc/14/65/23/346146523.db2.gz IHPDLAPNCGJEJP-UHFFFAOYSA-N 0 0 184.218 0.924 10 0 ACAERN Cc1nnsc1C(=O)N[C@@H]1C[C@@H]1C 307612326 346146589 /nfs/dbraw/zinc/14/65/89/346146589.db2.gz IERZPLFQXYRZBR-UJURSFKZSA-N 0 0 197.263 0.985 10 0 ACAERN CC(C)NC(=S)N1CC[C@@H](O)C1 307612096 346146631 /nfs/dbraw/zinc/14/66/31/346146631.db2.gz KCMPXEBNKNWISV-SSDOTTSWSA-N 0 0 188.296 0.336 10 0 ACAERN CNC(=O)[C@H]1CCCO[C@@H]1C 307612618 346146648 /nfs/dbraw/zinc/14/66/48/346146648.db2.gz IHUMRRMMJPXKRQ-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN C/C=C/C(=O)N[C@H]1CC[S@](=O)C1 307613510 346146939 /nfs/dbraw/zinc/14/69/39/346146939.db2.gz MPBHJENLWUGAQL-MMURBMNTSA-N 0 0 187.264 0.200 10 0 ACAERN CC1(C)OCC[C@@H]1[NH+]1CC(C(=O)[O-])C1 307612687 346146949 /nfs/dbraw/zinc/14/69/49/346146949.db2.gz IUEVQJUWFQVZDK-QMMMGPOBSA-N 0 0 199.250 0.570 10 0 ACAERN Cn1nnc(-c2ccoc2C=O)n1 307612839 346146986 /nfs/dbraw/zinc/14/69/86/346146986.db2.gz KYKCELBODABICH-UHFFFAOYSA-N 0 0 178.151 0.283 10 0 ACAERN C/C=C/C(=O)N[C@H]1CC[S@@](=O)C1 307613511 346147026 /nfs/dbraw/zinc/14/70/26/346147026.db2.gz MPBHJENLWUGAQL-PZLWJPPESA-N 0 0 187.264 0.200 10 0 ACAERN CC1(C)OCC[C@H]1[NH+]1CC(C(=O)[O-])C1 307612686 346147068 /nfs/dbraw/zinc/14/70/68/346147068.db2.gz IUEVQJUWFQVZDK-MRVPVSSYSA-N 0 0 199.250 0.570 10 0 ACAERN CC(=O)c1cn(Cc2cn[nH]c2)nn1 307613496 346147134 /nfs/dbraw/zinc/14/71/34/346147134.db2.gz MMGLVEMUOCTVOK-UHFFFAOYSA-N 0 0 191.194 0.252 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CC[S@@](=O)C1 307613508 346147191 /nfs/dbraw/zinc/14/71/91/346147191.db2.gz MPBHJENLWUGAQL-GUQZSCPQSA-N 0 0 187.264 0.200 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CC[S@](=O)C1 307613509 346147199 /nfs/dbraw/zinc/14/71/99/346147199.db2.gz MPBHJENLWUGAQL-IFAPDGFUSA-N 0 0 187.264 0.200 10 0 ACAERN CC(C)NC(=S)NC(=O)C1CC1 307613729 346147317 /nfs/dbraw/zinc/14/73/17/346147317.db2.gz MFVXITOFWMPRME-UHFFFAOYSA-N 0 0 186.280 0.796 10 0 ACAERN Cn1cnnc1C(=O)[C@@H]1CCOC1 307614058 346147361 /nfs/dbraw/zinc/14/73/61/346147361.db2.gz MQRLHOLIZOAOJV-ZCFIWIBFSA-N 0 0 181.195 0.034 10 0 ACAERN Cn1cnnc1C(=O)[C@H]1CCOC1 307614057 346147438 /nfs/dbraw/zinc/14/74/38/346147438.db2.gz MQRLHOLIZOAOJV-LURJTMIESA-N 0 0 181.195 0.034 10 0 ACAERN C[S@@](=O)Nc1nccnc1Cl 307613771 346147565 /nfs/dbraw/zinc/14/75/65/346147565.db2.gz MLKORLZJKMHYJC-LLVKDONJSA-N 0 0 191.643 0.835 10 0 ACAERN C[S@](=O)Nc1nccnc1Cl 307613772 346147642 /nfs/dbraw/zinc/14/76/42/346147642.db2.gz MLKORLZJKMHYJC-NSHDSACASA-N 0 0 191.643 0.835 10 0 ACAERN C[C@@H]1Nc2ncc(F)cc2NC1=O 307614437 346147822 /nfs/dbraw/zinc/14/78/22/346147822.db2.gz OKHWSONBRSBTRD-BYPYZUCNSA-N 0 0 181.170 0.973 10 0 ACAERN CC[C@@H](C)[C@]1(C)NCC(=O)N1C 307614386 346147852 /nfs/dbraw/zinc/14/78/52/346147852.db2.gz LDERZSWMEWHMBU-VXNVDRBHSA-N 0 0 170.256 0.810 10 0 ACAERN CC[C@@H](C)[C@@]1(C)NCC(=O)N1C 307614383 346147862 /nfs/dbraw/zinc/14/78/62/346147862.db2.gz LDERZSWMEWHMBU-APPZFPTMSA-N 0 0 170.256 0.810 10 0 ACAERN C[C@H](CO)[N@@H+]1CCC[C@@]1(C)C(=O)[O-] 307614489 346147892 /nfs/dbraw/zinc/14/78/92/346147892.db2.gz OTMUHEGPLGQDPG-APPZFPTMSA-N 0 0 187.239 0.306 10 0 ACAERN CC[C@H](C)[C@]1(C)NCC(=O)N1C 307614385 346147919 /nfs/dbraw/zinc/14/79/19/346147919.db2.gz LDERZSWMEWHMBU-IONNQARKSA-N 0 0 170.256 0.810 10 0 ACAERN C[C@H]1Nc2ncc(F)cc2NC1=O 307614438 346147975 /nfs/dbraw/zinc/14/79/75/346147975.db2.gz OKHWSONBRSBTRD-SCSAIBSYSA-N 0 0 181.170 0.973 10 0 ACAERN Cn1ncc(CNc2ncns2)n1 307614171 346147989 /nfs/dbraw/zinc/14/79/89/346147989.db2.gz NZGSPGOTZOCOPO-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN CC[C@H](C)[C@@]1(C)NCC(=O)N1C 307614384 346148055 /nfs/dbraw/zinc/14/80/55/346148055.db2.gz LDERZSWMEWHMBU-CBAPKCEASA-N 0 0 170.256 0.810 10 0 ACAERN Cn1cc(C(=O)[C@]2(C)C[C@H]2F)nn1 307614422 346148117 /nfs/dbraw/zinc/14/81/17/346148117.db2.gz OGUKVCHYXVZJPO-HTRCEHHLSA-N 0 0 183.186 0.746 10 0 ACAERN CNC(=O)CC1CCC(=O)CC1 307614142 346148121 /nfs/dbraw/zinc/14/81/21/346148121.db2.gz NVVQCNMQJZNRTH-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN C[C@@H](CO)[N@@H+]1CCC[C@@]1(C)C(=O)[O-] 307614490 346148181 /nfs/dbraw/zinc/14/81/81/346148181.db2.gz OTMUHEGPLGQDPG-CBAPKCEASA-N 0 0 187.239 0.306 10 0 ACAERN Cn1cc(C(=O)[C@]2(C)C[C@@H]2F)nn1 307614423 346148205 /nfs/dbraw/zinc/14/82/05/346148205.db2.gz OGUKVCHYXVZJPO-POYBYMJQSA-N 0 0 183.186 0.746 10 0 ACAERN Cn1cc(C(=O)[C@@]2(C)C[C@@H]2F)nn1 307614425 346148258 /nfs/dbraw/zinc/14/82/58/346148258.db2.gz OGUKVCHYXVZJPO-XPUUQOCRSA-N 0 0 183.186 0.746 10 0 ACAERN C[C@H](CO)[N@@H+]1CCC[C@]1(C)C(=O)[O-] 307614492 346148266 /nfs/dbraw/zinc/14/82/66/346148266.db2.gz OTMUHEGPLGQDPG-VXNVDRBHSA-N 0 0 187.239 0.306 10 0 ACAERN Cn1cc(C(=O)[C@@]2(C)C[C@H]2F)nn1 307614424 346148272 /nfs/dbraw/zinc/14/82/72/346148272.db2.gz OGUKVCHYXVZJPO-SVRRBLITSA-N 0 0 183.186 0.746 10 0 ACAERN C[C@@H](CO)[N@@H+]1CCC[C@]1(C)C(=O)[O-] 307614491 346148285 /nfs/dbraw/zinc/14/82/85/346148285.db2.gz OTMUHEGPLGQDPG-IONNQARKSA-N 0 0 187.239 0.306 10 0 ACAERN C[S@@](=O)Nc1cncc(Cl)n1 307615293 346148696 /nfs/dbraw/zinc/14/86/96/346148696.db2.gz OFMVYBWTVFJXEY-LLVKDONJSA-N 0 0 191.643 0.835 10 0 ACAERN Cn1cncc1CN1CN=NC1=S 307615344 346148763 /nfs/dbraw/zinc/14/87/63/346148763.db2.gz ONORBCLBQRNOPT-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN CC(=O)O[C@@H]1CCC[C@@H]2CC(=O)N[C@H]21 307615821 346149083 /nfs/dbraw/zinc/14/90/83/346149083.db2.gz RHTYBNCVCJWTTD-NQMVMOMDSA-N 0 0 197.234 0.607 10 0 ACAERN CCc1nnc(CNC#N)s1 307616147 346149088 /nfs/dbraw/zinc/14/90/88/346149088.db2.gz PPFMCMPYYCPYBI-UHFFFAOYSA-N 0 0 168.225 0.671 10 0 ACAERN CNC(=O)N1CC[C@](C)(CO)C1 307616152 346149105 /nfs/dbraw/zinc/14/91/05/346149105.db2.gz PPNPZMCUBYQZHB-QMMMGPOBSA-N 0 0 172.228 0.030 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ncccc1N 307615645 346149110 /nfs/dbraw/zinc/14/91/10/346149110.db2.gz OTMWZCOVULCITN-BQBZGAKWSA-N 0 0 181.239 0.845 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ncccc1N 307615647 346149164 /nfs/dbraw/zinc/14/91/64/346149164.db2.gz OTMWZCOVULCITN-RNFRBKRXSA-N 0 0 181.239 0.845 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ncccc1N 307615648 346149192 /nfs/dbraw/zinc/14/91/92/346149192.db2.gz OTMWZCOVULCITN-RQJHMYQMSA-N 0 0 181.239 0.845 10 0 ACAERN CC(=O)O[C@@H]1CCC[C@H]2CC(=O)N[C@H]21 307615823 346149195 /nfs/dbraw/zinc/14/91/95/346149195.db2.gz RHTYBNCVCJWTTD-QXFUBDJGSA-N 0 0 197.234 0.607 10 0 ACAERN C[C@H](Nc1ncccc1N)[C@@H](C)O 307615646 346149286 /nfs/dbraw/zinc/14/92/86/346149286.db2.gz OTMWZCOVULCITN-NKWVEPMBSA-N 0 0 181.239 0.845 10 0 ACAERN c1n[nH]cc1CN1CCCN1 307615727 346149310 /nfs/dbraw/zinc/14/93/10/346149310.db2.gz QSVBTYGSHCINCP-UHFFFAOYSA-N 0 0 152.201 0.120 10 0 ACAERN C[C@@H]1CC(=O)N([C@@H]2CCC[C@H]2O)C1=O 307616026 346149340 /nfs/dbraw/zinc/14/93/40/346149340.db2.gz RMJVKDFQSYIXNS-BWZBUEFSSA-N 0 0 197.234 0.295 10 0 ACAERN Cc1ncccc1-n1cc(N)nn1 307615596 346149374 /nfs/dbraw/zinc/14/93/74/346149374.db2.gz QLIBQPFCBOEIDJ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN S=C1NCCN1C1CC1 307615499 346149377 /nfs/dbraw/zinc/14/93/77/346149377.db2.gz MWTSECCDBZCZOT-UHFFFAOYSA-N 0 0 142.227 0.750 10 0 ACAERN C[C@@H]1CC(=O)N([C@H]2CCC[C@H]2O)C1=O 307616029 346149396 /nfs/dbraw/zinc/14/93/96/346149396.db2.gz RMJVKDFQSYIXNS-GJMOJQLCSA-N 0 0 197.234 0.295 10 0 ACAERN CNC(=O)N1CC[C@@](C)(CO)C1 307616150 346149407 /nfs/dbraw/zinc/14/94/07/346149407.db2.gz PPNPZMCUBYQZHB-MRVPVSSYSA-N 0 0 172.228 0.030 10 0 ACAERN Cn1cc(NCC2(F)CC2)nn1 307616700 346149698 /nfs/dbraw/zinc/14/96/98/346149698.db2.gz UDOSOCKIRAKSPO-UHFFFAOYSA-N 0 0 170.191 0.729 10 0 ACAERN CCC[C@@H]1C[C@@]1(O)c1cn(C)nn1 307616666 346149780 /nfs/dbraw/zinc/14/97/80/346149780.db2.gz TXZFVDJBRSVVGI-APPZFPTMSA-N 0 0 181.239 0.823 10 0 ACAERN CCC[C@@H]1C[C@]1(O)c1cn(C)nn1 307616669 346149826 /nfs/dbraw/zinc/14/98/26/346149826.db2.gz TXZFVDJBRSVVGI-VXNVDRBHSA-N 0 0 181.239 0.823 10 0 ACAERN CCC[C@H]1C[C@]1(O)c1cn(C)nn1 307616668 346149839 /nfs/dbraw/zinc/14/98/39/346149839.db2.gz TXZFVDJBRSVVGI-IONNQARKSA-N 0 0 181.239 0.823 10 0 ACAERN CCC[C@H]1C[C@@]1(O)c1cn(C)nn1 307616667 346149859 /nfs/dbraw/zinc/14/98/59/346149859.db2.gz TXZFVDJBRSVVGI-CBAPKCEASA-N 0 0 181.239 0.823 10 0 ACAERN CCONC(=O)C1CC(=O)C1 307617441 346150193 /nfs/dbraw/zinc/15/01/93/346150193.db2.gz RLOFXNNNBWBCOC-UHFFFAOYSA-N 0 0 157.169 0.033 10 0 ACAERN CC1(C)C[N@H+](CC(=O)[O-])CC[C@H]1[NH3+] 307617840 346150302 /nfs/dbraw/zinc/15/03/02/346150302.db2.gz SDQATOOGLNMMDD-SSDOTTSWSA-N 0 0 186.255 0.130 10 0 ACAERN CCNc1ncncc1OC 307617829 346150327 /nfs/dbraw/zinc/15/03/27/346150327.db2.gz SCQOOMITMFVYSL-UHFFFAOYSA-N 0 0 153.185 0.917 10 0 ACAERN Cc1ccoc1[C@@H](N)c1ncnn1C 307617959 346150362 /nfs/dbraw/zinc/15/03/62/346150362.db2.gz XQIOPAOKPJYEMA-SSDOTTSWSA-N 0 0 192.222 0.765 10 0 ACAERN COC1CN(c2cc(N)ns2)C1 307617584 346150376 /nfs/dbraw/zinc/15/03/76/346150376.db2.gz WRSBKYVLNKCFJA-UHFFFAOYSA-N 0 0 185.252 0.560 10 0 ACAERN Cn1ccnc1[C@H]1NCCS1 307617431 346150419 /nfs/dbraw/zinc/15/04/19/346150419.db2.gz RKSUWHOZWJDALH-ZETCQYMHSA-N 0 0 169.253 0.755 10 0 ACAERN Cn1ccnc1[C@@H]1NCCS1 307617428 346150434 /nfs/dbraw/zinc/15/04/34/346150434.db2.gz RKSUWHOZWJDALH-SSDOTTSWSA-N 0 0 169.253 0.755 10 0 ACAERN Cc1ccoc1[C@H](N)c1ncnn1C 307617960 346150450 /nfs/dbraw/zinc/15/04/50/346150450.db2.gz XQIOPAOKPJYEMA-ZETCQYMHSA-N 0 0 192.222 0.765 10 0 ACAERN CC1(C)C[N@H+](CC(=O)[O-])CC[C@@H]1[NH3+] 307617841 346150486 /nfs/dbraw/zinc/15/04/86/346150486.db2.gz SDQATOOGLNMMDD-ZETCQYMHSA-N 0 0 186.255 0.130 10 0 ACAERN CNC(=O)[C@H]1C[C@@H]1C(F)F 307618722 346150834 /nfs/dbraw/zinc/15/08/34/346150834.db2.gz UHSHKJGJXTTZEV-IMJSIDKUSA-N 0 0 149.140 0.634 10 0 ACAERN Cn1cc(N)c(N2CC(C)(C)C2)n1 307619407 346151237 /nfs/dbraw/zinc/15/12/37/346151237.db2.gz XNZHTYKYSVPABB-UHFFFAOYSA-N 0 0 180.255 0.849 10 0 ACAERN C[C@H](C(F)F)N1C(=O)CNC1=O 307619326 346151266 /nfs/dbraw/zinc/15/12/66/346151266.db2.gz XDQZROLCMIVGQQ-GSVOUGTGSA-N 0 0 178.138 0.192 10 0 ACAERN O=C1NC(=S)N[C@]12CC[C@@H]1C[C@@H]12 307619005 346151320 /nfs/dbraw/zinc/15/13/20/346151320.db2.gz VPORYOWLOVPLTR-FOHZUACHSA-N 0 0 182.248 0.571 10 0 ACAERN C[C@@H](C(F)F)N1C(=O)CNC1=O 307619327 346151354 /nfs/dbraw/zinc/15/13/54/346151354.db2.gz XDQZROLCMIVGQQ-VKHMYHEASA-N 0 0 178.138 0.192 10 0 ACAERN O=C1NC(=S)N[C@]12CC[C@H]1C[C@H]12 307619007 346151376 /nfs/dbraw/zinc/15/13/76/346151376.db2.gz VPORYOWLOVPLTR-UUEMRFSQSA-N 0 0 182.248 0.571 10 0 ACAERN OCc1cncc(N2CCC2)n1 307619064 346151396 /nfs/dbraw/zinc/15/13/96/346151396.db2.gz VXMZXVVHYNYWNI-UHFFFAOYSA-N 0 0 165.196 0.179 10 0 ACAERN C[C@H](NC(N)=O)C(F)F 307619331 346151439 /nfs/dbraw/zinc/15/14/39/346151439.db2.gz XEDHAWNDSPLICM-REOHCLBHSA-N 0 0 138.117 0.308 10 0 ACAERN C/C=C/C(=O)NC1COCCOC1 307619200 346151465 /nfs/dbraw/zinc/15/14/65/346151465.db2.gz WQYIZMMGZXMPFE-NSCUHMNNSA-N 0 0 185.223 0.094 10 0 ACAERN C[C@@H](NC(N)=O)C(F)F 307619332 346151533 /nfs/dbraw/zinc/15/15/33/346151533.db2.gz XEDHAWNDSPLICM-UWTATZPHSA-N 0 0 138.117 0.308 10 0 ACAERN C[C@@H](CO)NCc1cocn1 307619796 346151681 /nfs/dbraw/zinc/15/16/81/346151681.db2.gz ZGZWLWVTCLDPDW-LURJTMIESA-N 0 0 156.185 0.145 10 0 ACAERN COc1ccc(OC(N)=O)cc1N 307619907 346151932 /nfs/dbraw/zinc/15/19/32/346151932.db2.gz ZUWOJNKATKTPPH-UHFFFAOYSA-N 0 0 182.179 0.735 10 0 ACAERN Cc1nc(CN2CC(F)C2)c[nH]1 307619492 346152004 /nfs/dbraw/zinc/15/20/04/346152004.db2.gz XYVUFIBFVPSFPC-UHFFFAOYSA-N 0 0 169.203 0.872 10 0 ACAERN O=C1CNCN1[C@@H]1[C@H]2CCCC[C@H]21 307620639 346152230 /nfs/dbraw/zinc/15/22/30/346152230.db2.gz FOBGKHIKYUHNHC-MBTKJCJQSA-N 0 0 180.251 0.564 10 0 ACAERN Cn1ccc([C@@H]2NC(=O)C2(C)C)n1 307620801 346152314 /nfs/dbraw/zinc/15/23/14/346152314.db2.gz BEKAAXXBFKYMEF-ZETCQYMHSA-N 0 0 179.223 0.617 10 0 ACAERN COC(=O)N1CC[C@@](C)(OC)C1 307620731 346152417 /nfs/dbraw/zinc/15/24/17/346152417.db2.gz BDGBTVFFERXPPG-MRVPVSSYSA-N 0 0 173.212 0.864 10 0 ACAERN Cn1ccc([C@H]2NC(=O)C2(C)C)n1 307620797 346152484 /nfs/dbraw/zinc/15/24/84/346152484.db2.gz BEKAAXXBFKYMEF-SSDOTTSWSA-N 0 0 179.223 0.617 10 0 ACAERN Nc1nc(-c2cnon2)cs1 307622461 346152834 /nfs/dbraw/zinc/15/28/34/346152834.db2.gz PXLFCNPSJZECSZ-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN O=c1ccn(Cc2ncc[nH]2)cc1 307622513 346152843 /nfs/dbraw/zinc/15/28/43/346152843.db2.gz CPPLTKUFSINYMK-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN CC(C)NC(=O)N1CC2(CCO2)C1 307621952 346152851 /nfs/dbraw/zinc/15/28/51/346152851.db2.gz GLAGNUHQVNJVGK-UHFFFAOYSA-N 0 0 184.239 0.579 10 0 ACAERN O[C@@H](c1nc[nH]n1)c1ccc[nH]1 307622223 346152890 /nfs/dbraw/zinc/15/28/90/346152890.db2.gz LAXWBDGBGNKEJM-ZCFIWIBFSA-N 0 0 164.168 0.215 10 0 ACAERN O[C@H](c1nc[nH]n1)c1ccc[nH]1 307622222 346153016 /nfs/dbraw/zinc/15/30/16/346153016.db2.gz LAXWBDGBGNKEJM-LURJTMIESA-N 0 0 164.168 0.215 10 0 ACAERN CCC1N=NC(=S)N1NC(C)=O 307622249 346152963 /nfs/dbraw/zinc/15/29/63/346152963.db2.gz GTKYWVKCKJLKMZ-UHFFFAOYSA-N 0 0 186.240 0.219 10 0 ACAERN C[C@@H](O)CNCc1cocn1 307622182 346153107 /nfs/dbraw/zinc/15/31/07/346153107.db2.gz KVQGZQNSRLPSFS-ZCFIWIBFSA-N 0 0 156.185 0.145 10 0 ACAERN Cn1cc(C(=O)Cc2ccoc2)nn1 307622341 346153131 /nfs/dbraw/zinc/15/31/31/346153131.db2.gz PPOJQPDTUIBGNQ-UHFFFAOYSA-N 0 0 191.190 0.834 10 0 ACAERN Cn1cc(-c2ccc(O)cn2)nn1 307621956 346153156 /nfs/dbraw/zinc/15/31/56/346153156.db2.gz PGGOOVSOEVQINX-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Nc1ccnc(NCCF)n1 307622935 346153496 /nfs/dbraw/zinc/15/34/96/346153496.db2.gz QGFKDTSDLZOJGN-UHFFFAOYSA-N 0 0 156.164 0.440 10 0 ACAERN C[S@@](=O)Nc1cnc(Cl)cn1 307622954 346153526 /nfs/dbraw/zinc/15/35/26/346153526.db2.gz DBCYUFHYZRPBIO-LLVKDONJSA-N 0 0 191.643 0.835 10 0 ACAERN Nc1nc(-c2ccncn2)c[nH]1 307622812 346153578 /nfs/dbraw/zinc/15/35/78/346153578.db2.gz HFCFZHMLKXDHDF-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN C[S@](=O)Nc1cnc(Cl)cn1 307622955 346153649 /nfs/dbraw/zinc/15/36/49/346153649.db2.gz DBCYUFHYZRPBIO-NSHDSACASA-N 0 0 191.643 0.835 10 0 ACAERN COC(=O)C=C(N)C(F)F 307622824 346153659 /nfs/dbraw/zinc/15/36/59/346153659.db2.gz HHKHQIVRBXBBMJ-NSCUHMNNSA-N 0 0 151.112 0.267 10 0 ACAERN CCC(C)(C)[C@@H]1NCC(=O)NC1=O 307623965 346153996 /nfs/dbraw/zinc/15/39/96/346153996.db2.gz FCPYDMYSHZCEMM-SSDOTTSWSA-N 0 0 184.239 0.037 10 0 ACAERN C[C@@H]1CN(C2CN(C)C2)CCC1=O 307624284 346154127 /nfs/dbraw/zinc/15/41/27/346154127.db2.gz INPPVOWNLXIDQC-MRVPVSSYSA-N 0 0 182.267 0.211 10 0 ACAERN Nc1nc(N2CCC2)ncc1F 307624172 346154338 /nfs/dbraw/zinc/15/43/38/346154338.db2.gz RGTPVBDNLJMIAC-UHFFFAOYSA-N 0 0 168.175 0.408 10 0 ACAERN CCC(C)(C)[C@H]1NCC(=O)NC1=O 307623966 346154349 /nfs/dbraw/zinc/15/43/49/346154349.db2.gz FCPYDMYSHZCEMM-ZETCQYMHSA-N 0 0 184.239 0.037 10 0 ACAERN C[C@H]1CN(C2CN(C)C2)CCC1=O 307624285 346154355 /nfs/dbraw/zinc/15/43/55/346154355.db2.gz INPPVOWNLXIDQC-QMMMGPOBSA-N 0 0 182.267 0.211 10 0 ACAERN Cn1nccc1CNc1csnn1 307624626 346154602 /nfs/dbraw/zinc/15/46/02/346154602.db2.gz RWJGPWWEMYLHRP-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN CC(C)(C)C[C@H]1COCC(=O)N1 307625064 346154619 /nfs/dbraw/zinc/15/46/19/346154619.db2.gz GEHSXDDZFDRQEH-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN Cc1ccnn1Cc1cn[nH]c1 307625038 346154757 /nfs/dbraw/zinc/15/47/57/346154757.db2.gz OZERIDWYWUPTEK-UHFFFAOYSA-N 0 0 162.196 0.963 10 0 ACAERN CC(C)(C)C[C@@H]1COCC(=O)N1 307625055 346154836 /nfs/dbraw/zinc/15/48/36/346154836.db2.gz GEHSXDDZFDRQEH-SSDOTTSWSA-N 0 0 171.240 0.938 10 0 ACAERN CCN1CC(Nc2cc(N)ns2)C1 307626544 346155129 /nfs/dbraw/zinc/15/51/29/346155129.db2.gz KPEDNBNNQUHFBW-UHFFFAOYSA-N 0 0 198.295 0.841 10 0 ACAERN Cc1nnc(NC2CN(C)C2)s1 307625701 346155135 /nfs/dbraw/zinc/15/51/35/346155135.db2.gz JRYGEIKLFTYODC-UHFFFAOYSA-N 0 0 184.268 0.572 10 0 ACAERN O=C1N[C@H](c2csnn2)[C@H]1C1CC1 307625679 346155255 /nfs/dbraw/zinc/15/52/55/346155255.db2.gz JPYYJEIVUQZYPT-RNFRBKRXSA-N 0 0 195.247 0.735 10 0 ACAERN C[C@@H](O)C(=O)N[C@H]1CCCC1(F)F 307625669 346155274 /nfs/dbraw/zinc/15/52/74/346155274.db2.gz JOUWGWTWJOMWOK-RITPCOANSA-N 0 0 193.193 0.671 10 0 ACAERN O=C1N[C@@H](c2csnn2)[C@@H]1C1CC1 307625677 346155309 /nfs/dbraw/zinc/15/53/09/346155309.db2.gz JPYYJEIVUQZYPT-BQBZGAKWSA-N 0 0 195.247 0.735 10 0 ACAERN Cn1ncnc1C1(O)CCCCC1 307626119 346155312 /nfs/dbraw/zinc/15/53/12/346155312.db2.gz TXKCJTYJDYABFM-UHFFFAOYSA-N 0 0 181.239 0.967 10 0 ACAERN O=C1N[C@H](c2csnn2)[C@@H]1C1CC1 307625678 346155335 /nfs/dbraw/zinc/15/53/35/346155335.db2.gz JPYYJEIVUQZYPT-NKWVEPMBSA-N 0 0 195.247 0.735 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1CCCC1(F)F 307625668 346155371 /nfs/dbraw/zinc/15/53/71/346155371.db2.gz JOUWGWTWJOMWOK-PHDIDXHHSA-N 0 0 193.193 0.671 10 0 ACAERN O=C1N[C@@H](c2csnn2)[C@H]1C1CC1 307625680 346155433 /nfs/dbraw/zinc/15/54/33/346155433.db2.gz JPYYJEIVUQZYPT-RQJHMYQMSA-N 0 0 195.247 0.735 10 0 ACAERN NCc1noc(Cc2ccon2)n1 307627445 346155653 /nfs/dbraw/zinc/15/56/53/346155653.db2.gz JAZKQCHIEKPKEW-UHFFFAOYSA-N 0 0 180.167 0.107 10 0 ACAERN CONC(=O)N[C@H]1CSC1(C)C 307626656 346155678 /nfs/dbraw/zinc/15/56/78/346155678.db2.gz UMYGJPBPLQFKTM-YFKPBYRVSA-N 0 0 190.268 0.741 10 0 ACAERN CC[C@@](C)(Nc1cnccn1)C(N)=O 307626584 346155750 /nfs/dbraw/zinc/15/57/50/346155750.db2.gz QKKFUCVOIFIDON-SECBINFHSA-N 0 0 194.238 0.543 10 0 ACAERN Cc1noc(-c2nc[nH]n2)n1 307626857 346155753 /nfs/dbraw/zinc/15/57/53/346155753.db2.gz KTZWTHARXXNWFH-UHFFFAOYSA-N 0 0 151.129 0.163 10 0 ACAERN CONC(=O)N[C@@H]1CSC1(C)C 307626655 346155842 /nfs/dbraw/zinc/15/58/42/346155842.db2.gz UMYGJPBPLQFKTM-RXMQYKEDSA-N 0 0 190.268 0.741 10 0 ACAERN CC[C@](C)(Nc1cnccn1)C(N)=O 307626585 346155864 /nfs/dbraw/zinc/15/58/64/346155864.db2.gz QKKFUCVOIFIDON-VIFPVBQESA-N 0 0 194.238 0.543 10 0 ACAERN NC(=O)N1C[C@H]2[C@@H](F)CC[C@H]2C1 307627859 346156326 /nfs/dbraw/zinc/15/63/26/346156326.db2.gz VXKBPALDVWMTOA-XVMARJQXSA-N 0 0 172.203 0.745 10 0 ACAERN CS[C@@H]1CCN(C(N)=S)C1 307628282 346156332 /nfs/dbraw/zinc/15/63/32/346156332.db2.gz MCGAJMMUERFQIL-RXMQYKEDSA-N 0 0 176.310 0.667 10 0 ACAERN NC(=O)N1C[C@H]2[C@H](F)CC[C@H]2C1 307627857 346156355 /nfs/dbraw/zinc/15/63/55/346156355.db2.gz VXKBPALDVWMTOA-RRKCRQDMSA-N 0 0 172.203 0.745 10 0 ACAERN C[C@@H]1COCCN1Cc1cn[nH]n1 307628315 346156362 /nfs/dbraw/zinc/15/63/62/346156362.db2.gz WKYNTEVDKFMQDJ-SSDOTTSWSA-N 0 0 182.227 0.025 10 0 ACAERN NC(=O)N1C[C@@H]2CC[C@@H](F)[C@H]2C1 307627854 346156371 /nfs/dbraw/zinc/15/63/71/346156371.db2.gz VXKBPALDVWMTOA-LYFYHCNISA-N 0 0 172.203 0.745 10 0 ACAERN CS[C@H]1CCN(C(N)=S)C1 307628284 346156385 /nfs/dbraw/zinc/15/63/85/346156385.db2.gz MCGAJMMUERFQIL-YFKPBYRVSA-N 0 0 176.310 0.667 10 0 ACAERN NC(=O)N1C[C@@H]2CC[C@H](F)[C@H]2C1 307627852 346156393 /nfs/dbraw/zinc/15/63/93/346156393.db2.gz VXKBPALDVWMTOA-ACZMJKKPSA-N 0 0 172.203 0.745 10 0 ACAERN CC1(NC(=O)C2COC2)CCC1 307628181 346156396 /nfs/dbraw/zinc/15/63/96/346156396.db2.gz WCRZSCTWNWMEQL-UHFFFAOYSA-N 0 0 169.224 0.692 10 0 ACAERN NC1=N[C@]2(CC[C@H]3C[C@H]32)CO1 307627873 346156402 /nfs/dbraw/zinc/15/64/02/346156402.db2.gz LTPVXOLIJFPRPH-SHYZEUOFSA-N 0 0 152.197 0.500 10 0 ACAERN O=S(=O)(Nc1c[nH]cn1)C1CC1 307627776 346156413 /nfs/dbraw/zinc/15/64/13/346156413.db2.gz VSWGMEBNWHGNEU-UHFFFAOYSA-N 0 0 187.224 0.314 10 0 ACAERN NC1=N[C@]2(CC[C@@H]3C[C@@H]32)CO1 307627871 346156426 /nfs/dbraw/zinc/15/64/26/346156426.db2.gz LTPVXOLIJFPRPH-GKROBHDKSA-N 0 0 152.197 0.500 10 0 ACAERN C[C@H]1COCCN1Cc1cn[nH]n1 307628317 346156432 /nfs/dbraw/zinc/15/64/32/346156432.db2.gz WKYNTEVDKFMQDJ-ZETCQYMHSA-N 0 0 182.227 0.025 10 0 ACAERN Cn1cc([C@@H]([NH3+])[C@@H]2CC2(C)C)nn1 307628826 346156861 /nfs/dbraw/zinc/15/68/61/346156861.db2.gz KMGYYTNJUJJZMW-XPUUQOCRSA-N 0 0 180.255 0.861 10 0 ACAERN O=C(c1cc[nH]c(=O)c1)N1CC1 307629107 346156943 /nfs/dbraw/zinc/15/69/43/346156943.db2.gz XGJKNIXPLBSLJD-UHFFFAOYSA-N 0 0 164.164 0.243 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)C1CC(=O)C1 307629094 346157020 /nfs/dbraw/zinc/15/70/20/346157020.db2.gz XEOAMTFPIUWOOG-IMTBSYHQSA-N 0 0 181.235 0.880 10 0 ACAERN CN1CC(Nc2nccs2)C1 307628618 346157120 /nfs/dbraw/zinc/15/71/20/346157120.db2.gz MPPBSUBIVSTQHR-UHFFFAOYSA-N 0 0 169.253 0.869 10 0 ACAERN Cn1ccc(/C=C/C(N)=O)c1 307629106 346157158 /nfs/dbraw/zinc/15/71/58/346157158.db2.gz XGAYJPLBLOQZPX-NSCUHMNNSA-N 0 0 150.181 0.524 10 0 ACAERN Nc1ncccc1C(=O)NCCF 307629417 346157360 /nfs/dbraw/zinc/15/73/60/346157360.db2.gz MYTDLXBMTOLMSQ-UHFFFAOYSA-N 0 0 183.186 0.363 10 0 ACAERN C[C@H]1COCCN1c1ncc[nH]1 307629518 346157407 /nfs/dbraw/zinc/15/74/07/346157407.db2.gz NDLBCVJEMWEGBP-ZETCQYMHSA-N 0 0 167.212 0.635 10 0 ACAERN C[C@@H]1COCCN1c1ncc[nH]1 307629517 346157503 /nfs/dbraw/zinc/15/75/03/346157503.db2.gz NDLBCVJEMWEGBP-SSDOTTSWSA-N 0 0 167.212 0.635 10 0 ACAERN CC1(C)CN(C(=O)c2n[nH]cc2N)C1 307629538 346157602 /nfs/dbraw/zinc/15/76/02/346157602.db2.gz NFJSOSXWJPMTIE-UHFFFAOYSA-N 0 0 194.238 0.474 10 0 ACAERN C/C=C/CNC(=O)C(C)(C)O 307629802 346157675 /nfs/dbraw/zinc/15/76/75/346157675.db2.gz LMLJDJYSECANKD-SNAWJCMRSA-N 0 0 157.213 0.450 10 0 ACAERN O=c1cncc(NCc2cc[nH]n2)[nH]1 307629632 346157687 /nfs/dbraw/zinc/15/76/87/346157687.db2.gz XNAILYYCIBZJOJ-UHFFFAOYSA-N 0 0 191.194 0.517 10 0 ACAERN CC[C@@]1([C@H]2CCOC2)COC(N)=N1 307630594 346157966 /nfs/dbraw/zinc/15/79/66/346157966.db2.gz WVPTWIIJKXINSQ-CBAPKCEASA-N 0 0 184.239 0.517 10 0 ACAERN Cc1nc(C)c([C@H]2NCC(=O)N2)s1 307630310 346158053 /nfs/dbraw/zinc/15/80/53/346158053.db2.gz NWVIYLVRNPGFPY-QMMMGPOBSA-N 0 0 197.263 0.478 10 0 ACAERN Cc1nc(C)c([C@@H]2NCC(=O)N2)s1 307630304 346158058 /nfs/dbraw/zinc/15/80/58/346158058.db2.gz NWVIYLVRNPGFPY-MRVPVSSYSA-N 0 0 197.263 0.478 10 0 ACAERN CC[C@]1([C@H]2CCOC2)COC(N)=N1 307630598 346158246 /nfs/dbraw/zinc/15/82/46/346158246.db2.gz WVPTWIIJKXINSQ-IONNQARKSA-N 0 0 184.239 0.517 10 0 ACAERN Nc1cnc(NCCF)nc1 307630607 346158285 /nfs/dbraw/zinc/15/82/85/346158285.db2.gz WWHBFWYZIONTNM-UHFFFAOYSA-N 0 0 156.164 0.440 10 0 ACAERN CC[C@@]1([C@@H]2CCOC2)COC(N)=N1 307630590 346158347 /nfs/dbraw/zinc/15/83/47/346158347.db2.gz WVPTWIIJKXINSQ-APPZFPTMSA-N 0 0 184.239 0.517 10 0 ACAERN CC[C@]1([C@@H]2CCOC2)COC(N)=N1 307630603 346158360 /nfs/dbraw/zinc/15/83/60/346158360.db2.gz WVPTWIIJKXINSQ-VXNVDRBHSA-N 0 0 184.239 0.517 10 0 ACAERN O=C1CCCN(Cc2cnns2)C1 307630630 346158390 /nfs/dbraw/zinc/15/83/90/346158390.db2.gz YTTRUVUDPCLVMR-UHFFFAOYSA-N 0 0 197.263 0.703 10 0 ACAERN C[C@H](O)C(=O)N[C@@H]1CC1(C)C 307631511 346158610 /nfs/dbraw/zinc/15/86/10/346158610.db2.gz OXSATLFNGILUSY-NTSWFWBYSA-N 0 0 157.213 0.282 10 0 ACAERN Cc1nc(C)c(F)c(NCCO)n1 307632145 346159111 /nfs/dbraw/zinc/15/91/11/346159111.db2.gz PRTXPAWKVQLBQI-UHFFFAOYSA-N 0 0 185.202 0.637 10 0 ACAERN Cn1ncc(Cn2ccc(CO)c2)n1 307633055 346159319 /nfs/dbraw/zinc/15/93/19/346159319.db2.gz NBYAXORVRBJDKV-UHFFFAOYSA-N 0 0 192.222 0.157 10 0 ACAERN CC/C=C/c1nc(CN)no1 307632146 346159406 /nfs/dbraw/zinc/15/94/06/346159406.db2.gz PRWRUSGWBSSCJG-ONEGZZNKSA-N 0 0 153.185 0.952 10 0 ACAERN Cn1c(=O)oc2cc(N)c(N)cc21 307632149 346159425 /nfs/dbraw/zinc/15/94/25/346159425.db2.gz PRZHPOQVBSWRFN-UHFFFAOYSA-N 0 0 179.179 0.296 10 0 ACAERN Cc1ncc(Cn2cnc(N)n2)s1 307634808 346160252 /nfs/dbraw/zinc/16/02/52/346160252.db2.gz QILYVNWVEBWKOF-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CSCC(=O)N1CCn2nccc21 307634565 346160266 /nfs/dbraw/zinc/16/02/66/346160266.db2.gz TUKSXWIIDXRDPW-UHFFFAOYSA-N 0 0 197.263 0.593 10 0 ACAERN C[C@@H]1CCN(C(=O)c2cc(N)on2)C1 307634730 346160346 /nfs/dbraw/zinc/16/03/46/346160346.db2.gz QDRMAPMRXIJFCZ-ZCFIWIBFSA-N 0 0 195.222 0.739 10 0 ACAERN Cc1cccc(N)c1N1CC(O)C1 307635150 346160581 /nfs/dbraw/zinc/16/05/81/346160581.db2.gz UTRADXGYXDLDKO-UHFFFAOYSA-N 0 0 178.235 0.758 10 0 ACAERN C[C@H]1CCN(C(=O)c2cc(N)on2)C1 307634729 346160645 /nfs/dbraw/zinc/16/06/45/346160645.db2.gz QDRMAPMRXIJFCZ-LURJTMIESA-N 0 0 195.222 0.739 10 0 ACAERN COC(=O)N1Cc2c[nH]nc2C1 307634805 346160673 /nfs/dbraw/zinc/16/06/73/346160673.db2.gz QIKIPJYDZHCDDO-UHFFFAOYSA-N 0 0 167.168 0.492 10 0 ACAERN CNC(=O)c1c(C)ncn1C 307636522 346161024 /nfs/dbraw/zinc/16/10/24/346161024.db2.gz XFAJYTDRKDEXCN-UHFFFAOYSA-N 0 0 153.185 0.088 10 0 ACAERN C/C=C/Cn1c(=O)[nH][nH]c1=S 307636499 346161053 /nfs/dbraw/zinc/16/10/53/346161053.db2.gz XDBYRLMOYDFCBH-NSCUHMNNSA-N 0 0 171.225 0.436 10 0 ACAERN Nc1ccc(O)cc1C(=O)N1CCC1 307636082 346161161 /nfs/dbraw/zinc/16/11/61/346161161.db2.gz TUSNQGQCMGNZSV-UHFFFAOYSA-N 0 0 192.218 0.820 10 0 ACAERN Nc1nc(C(=O)N2CC=CC2)cs1 307635770 346161244 /nfs/dbraw/zinc/16/12/44/346161244.db2.gz VSBQOMYSMFTWCW-UHFFFAOYSA-N 0 0 195.247 0.737 10 0 ACAERN CCc1c(NC(=O)NC)cnn1C 307635611 346161326 /nfs/dbraw/zinc/16/13/26/346161326.db2.gz VNPHGLLBAPBEOK-UHFFFAOYSA-N 0 0 182.227 0.734 10 0 ACAERN Fc1ccc(C2=NCCN2)nc1 307636814 346161491 /nfs/dbraw/zinc/16/14/91/346161491.db2.gz XNXMQEMQPJPSAC-UHFFFAOYSA-N 0 0 165.171 0.571 10 0 ACAERN Cc1cc(C(=O)NCCF)cnn1 307637342 346161502 /nfs/dbraw/zinc/16/15/02/346161502.db2.gz YHWONXHTMVVSPF-UHFFFAOYSA-N 0 0 183.186 0.484 10 0 ACAERN C[C@H](O)[C@H](C)Nc1nn(C)cc1N 307637254 346161546 /nfs/dbraw/zinc/16/15/46/346161546.db2.gz WLCVBGIOLGCWAF-WDSKDSINSA-N 0 0 184.243 0.184 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1nn(C)cc1N 307637253 346161570 /nfs/dbraw/zinc/16/15/70/346161570.db2.gz WLCVBGIOLGCWAF-RITPCOANSA-N 0 0 184.243 0.184 10 0 ACAERN CC1(O)CN([C@H]2CCCC(=O)C2)C1 307637260 346161578 /nfs/dbraw/zinc/16/15/78/346161578.db2.gz WLFOWDDWRKIMKA-QMMMGPOBSA-N 0 0 183.251 0.565 10 0 ACAERN C[C@H](Nc1nn(C)cc1N)[C@@H](C)O 307637251 346161643 /nfs/dbraw/zinc/16/16/43/346161643.db2.gz WLCVBGIOLGCWAF-NTSWFWBYSA-N 0 0 184.243 0.184 10 0 ACAERN C[NH2+]Cc1cc(C(=O)[O-])c(C)[nH]1 307636678 346161658 /nfs/dbraw/zinc/16/16/58/346161658.db2.gz UYXAWCMDMXULNC-UHFFFAOYSA-N 0 0 168.196 0.741 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1nn(C)cc1N 307637252 346161688 /nfs/dbraw/zinc/16/16/88/346161688.db2.gz WLCVBGIOLGCWAF-PHDIDXHHSA-N 0 0 184.243 0.184 10 0 ACAERN N[C@@H](c1ccnnc1)c1cscn1 307636874 346161691 /nfs/dbraw/zinc/16/16/91/346161691.db2.gz XTDJQNJJNSWSGB-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN CC1(O)CN([C@@H]2CCCC(=O)C2)C1 307637259 346161741 /nfs/dbraw/zinc/16/17/41/346161741.db2.gz WLFOWDDWRKIMKA-MRVPVSSYSA-N 0 0 183.251 0.565 10 0 ACAERN N[C@H](c1ccnnc1)c1cscn1 307636873 346161763 /nfs/dbraw/zinc/16/17/63/346161763.db2.gz XTDJQNJJNSWSGB-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@H]1CN([C@H]2CCOC2)CCO1 307637891 346161799 /nfs/dbraw/zinc/16/17/99/346161799.db2.gz ZBMHYCGENGHIAJ-IUCAKERBSA-N 0 0 171.240 0.496 10 0 ACAERN CSC1([C@H](O)c2nncn2C)CC1 307638300 346162056 /nfs/dbraw/zinc/16/20/56/346162056.db2.gz YAEJFPUIUDRWGP-ZCFIWIBFSA-N 0 0 199.279 0.744 10 0 ACAERN C[C@@H]1C[C@H](C(=O)[O-])CC[C@H]1[NH3+] 307638800 346162059 /nfs/dbraw/zinc/16/20/59/346162059.db2.gz DKNHOBGACJTIFB-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@@H](CNC#N)CCO1 307638895 346162100 /nfs/dbraw/zinc/16/21/00/346162100.db2.gz YXDJAKFXRITDFT-SFYZADRCSA-N 0 0 154.213 0.872 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])CC[C@H]1[NH3+] 307638799 346162103 /nfs/dbraw/zinc/16/21/03/346162103.db2.gz DKNHOBGACJTIFB-DSYKOEDSSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H]1C[C@@H](CNC#N)CCO1 307638896 346162108 /nfs/dbraw/zinc/16/21/08/346162108.db2.gz YXDJAKFXRITDFT-YUMQZZPRSA-N 0 0 154.213 0.872 10 0 ACAERN Cc1cc(C(=O)c2nc[nH]n2)sn1 307638754 346162111 /nfs/dbraw/zinc/16/21/11/346162111.db2.gz DGIIAFNHKBKPRG-UHFFFAOYSA-N 0 0 194.219 0.801 10 0 ACAERN Cn1nnc(C(=O)[C@H]2CC2(C)C)n1 307638235 346162162 /nfs/dbraw/zinc/16/21/62/346162162.db2.gz ZTXQOYGRZXDTSI-RXMQYKEDSA-N 0 0 180.211 0.439 10 0 ACAERN CSC1([C@@H](O)c2nncn2C)CC1 307638299 346162167 /nfs/dbraw/zinc/16/21/67/346162167.db2.gz YAEJFPUIUDRWGP-LURJTMIESA-N 0 0 199.279 0.744 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])CC[C@@H]1[NH3+] 307638802 346162182 /nfs/dbraw/zinc/16/21/82/346162182.db2.gz DKNHOBGACJTIFB-VQVTYTSYSA-N 0 0 157.213 0.835 10 0 ACAERN Cn1nnc(C(=O)[C@@H]2CC2(C)C)n1 307638237 346162212 /nfs/dbraw/zinc/16/22/12/346162212.db2.gz ZTXQOYGRZXDTSI-YFKPBYRVSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@@H]1C[C@H](C(=O)[O-])CC[C@@H]1[NH3+] 307638801 346162219 /nfs/dbraw/zinc/16/22/19/346162219.db2.gz DKNHOBGACJTIFB-QYNIQEEDSA-N 0 0 157.213 0.835 10 0 ACAERN CCC1(NC(N)=O)CCOCC1 307638964 346162295 /nfs/dbraw/zinc/16/22/95/346162295.db2.gz ZBUWCBCQAXYUBQ-UHFFFAOYSA-N 0 0 172.228 0.614 10 0 ACAERN C[C@@H]1C[C@H](CNC#N)CCO1 307638893 346162272 /nfs/dbraw/zinc/16/22/72/346162272.db2.gz YXDJAKFXRITDFT-HTQZYQBOSA-N 0 0 154.213 0.872 10 0 ACAERN C[C@H]1C[C@H](CNC#N)CCO1 307638894 346162289 /nfs/dbraw/zinc/16/22/89/346162289.db2.gz YXDJAKFXRITDFT-JGVFFNPUSA-N 0 0 154.213 0.872 10 0 ACAERN C[C@H](CO)NCc1cocn1 307639024 346162391 /nfs/dbraw/zinc/16/23/91/346162391.db2.gz ZGZWLWVTCLDPDW-ZCFIWIBFSA-N 0 0 156.185 0.145 10 0 ACAERN CNC(=O)CCc1cncc(F)c1 307639498 346162702 /nfs/dbraw/zinc/16/27/02/346162702.db2.gz FPNJZFDTMFZHAS-UHFFFAOYSA-N 0 0 182.198 0.899 10 0 ACAERN CCc1nc(C(=O)NC)co1 307639264 346162651 /nfs/dbraw/zinc/16/26/51/346162651.db2.gz FGWSGGKSQVXZHZ-UHFFFAOYSA-N 0 0 154.169 0.597 10 0 ACAERN CNC(=O)[C@H](C)Oc1ccccn1 307639750 346162655 /nfs/dbraw/zinc/16/26/55/346162655.db2.gz FZORCCIGTIYDCA-ZETCQYMHSA-N 0 0 180.207 0.595 10 0 ACAERN C[C@]1(C(=O)NC2CC(O)C2)C[C@@H]1F 307639504 346162687 /nfs/dbraw/zinc/16/26/87/346162687.db2.gz FQKNAAWMERKFOM-KXJFLZQGSA-N 0 0 187.214 0.374 10 0 ACAERN O=c1cc(O)nc(CN2CCC2)[nH]1 307639214 346162689 /nfs/dbraw/zinc/16/26/89/346162689.db2.gz DZRUQYALYNNMOX-UHFFFAOYSA-N 0 0 181.195 0.094 10 0 ACAERN CNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 307639543 346162734 /nfs/dbraw/zinc/16/27/34/346162734.db2.gz FSOMEHAKZJDSCU-FSDSQADBSA-N 0 0 155.197 0.157 10 0 ACAERN CNC(=O)[C@@H](C)Oc1ccccn1 307639749 346162746 /nfs/dbraw/zinc/16/27/46/346162746.db2.gz FZORCCIGTIYDCA-SSDOTTSWSA-N 0 0 180.207 0.595 10 0 ACAERN C[C@@]1(C(=O)NC2CC(O)C2)C[C@@H]1F 307639508 346162749 /nfs/dbraw/zinc/16/27/49/346162749.db2.gz FQKNAAWMERKFOM-XDBMUJACSA-N 0 0 187.214 0.374 10 0 ACAERN CNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 307639547 346162809 /nfs/dbraw/zinc/16/28/09/346162809.db2.gz FSOMEHAKZJDSCU-XVMARJQXSA-N 0 0 155.197 0.157 10 0 ACAERN C[C@]1(C(=O)NC2CC(O)C2)C[C@H]1F 307639506 346162871 /nfs/dbraw/zinc/16/28/71/346162871.db2.gz FQKNAAWMERKFOM-URUNJKECSA-N 0 0 187.214 0.374 10 0 ACAERN C[C@@]1(C(=O)NC2CC(O)C2)C[C@H]1F 307639505 346162967 /nfs/dbraw/zinc/16/29/67/346162967.db2.gz FQKNAAWMERKFOM-SFCRDCIYSA-N 0 0 187.214 0.374 10 0 ACAERN NC(=S)CCC1(O)CCC1 307639405 346162982 /nfs/dbraw/zinc/16/29/82/346162982.db2.gz BMOQTRSFEZZTLF-UHFFFAOYSA-N 0 0 159.254 0.968 10 0 ACAERN CC1CN(C(=O)Cn2cccn2)C1 307640498 346163263 /nfs/dbraw/zinc/16/32/63/346163263.db2.gz HGZMDINLYBVKAK-UHFFFAOYSA-N 0 0 179.223 0.361 10 0 ACAERN CC1(c2nc(N)nc(N)n2)CC1 307642001 346163701 /nfs/dbraw/zinc/16/37/01/346163701.db2.gz KPLROAUKHMXHTC-UHFFFAOYSA-N 0 0 165.200 0.088 10 0 ACAERN C[C@H]1CN(C[C@@H]2CO2)C(=O)[C@@H]1C 307642065 346163716 /nfs/dbraw/zinc/16/37/16/346163716.db2.gz JKAHTBSKQUNAKO-XLPZGREQSA-N 0 0 169.224 0.500 10 0 ACAERN Cn1cnc(CNc2cn[nH]c2)c1 307642281 346163837 /nfs/dbraw/zinc/16/38/37/346163837.db2.gz JOYMMLLAAUNDQD-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN C[C@@H]1C(=O)N(C[C@@H]2CO2)C[C@@H]1C 307642064 346163879 /nfs/dbraw/zinc/16/38/79/346163879.db2.gz JKAHTBSKQUNAKO-BIIVOSGPSA-N 0 0 169.224 0.500 10 0 ACAERN CC1(C)CN(c2cncc(CO)n2)C1 307643129 346164394 /nfs/dbraw/zinc/16/43/94/346164394.db2.gz LCLGAZXCSMXHOY-UHFFFAOYSA-N 0 0 193.250 0.815 10 0 ACAERN C[C@]1(CNN)C[C@@H]1F 307643672 346164656 /nfs/dbraw/zinc/16/46/56/346164656.db2.gz MEDWTDDLFXCVRH-CRCLSJGQSA-N 0 0 118.155 0.198 10 0 ACAERN C[C@@]1(CNN)C[C@H]1F 307643674 346164670 /nfs/dbraw/zinc/16/46/70/346164670.db2.gz MEDWTDDLFXCVRH-UHNVWZDZSA-N 0 0 118.155 0.198 10 0 ACAERN C[C@@]1(CNN)C[C@@H]1F 307643675 346164760 /nfs/dbraw/zinc/16/47/60/346164760.db2.gz MEDWTDDLFXCVRH-WHFBIAKZSA-N 0 0 118.155 0.198 10 0 ACAERN Cc1ccn(-c2nccc(N)c2N)n1 307643743 346164854 /nfs/dbraw/zinc/16/48/54/346164854.db2.gz PZVZLFHQFXZUQN-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN CC(C)O[NH+]=C1NCCCN1 307644243 346164868 /nfs/dbraw/zinc/16/48/68/346164868.db2.gz SNUXXODMNNIHAX-UHFFFAOYSA-N 0 0 157.217 0.265 10 0 ACAERN Cc1cnc(C2=NCCCN2)nc1 307645099 346165171 /nfs/dbraw/zinc/16/51/71/346165171.db2.gz WXTBHLHCMFTABT-UHFFFAOYSA-N 0 0 176.223 0.525 10 0 ACAERN CC[C@@H]1C[C@H]1CNS(C)(=O)=O 307645762 346165244 /nfs/dbraw/zinc/16/52/44/346165244.db2.gz ARIVGAMOLCFMQD-RQJHMYQMSA-N 0 0 177.269 0.582 10 0 ACAERN Cc1c[nH]nc1-c1nncn1C 307645496 346165295 /nfs/dbraw/zinc/16/52/95/346165295.db2.gz YXLIRANSSXOKRZ-UHFFFAOYSA-N 0 0 163.184 0.514 10 0 ACAERN O=C1CCCN(CCc2cn[nH]c2)C1 307646448 346165613 /nfs/dbraw/zinc/16/56/13/346165613.db2.gz MZZIONOZAPJIPQ-UHFFFAOYSA-N 0 0 193.250 0.617 10 0 ACAERN CC1(C)C[C@H]1[C@]1(C)OC(N)=NC1=O 307646942 346165638 /nfs/dbraw/zinc/16/56/38/346165638.db2.gz NHYVLLMIVWPKGB-ANLVUFKYSA-N 0 0 182.223 0.663 10 0 ACAERN CC1(C)C[C@H]1[C@@]1(C)OC(N)=NC1=O 307646944 346165668 /nfs/dbraw/zinc/16/56/68/346165668.db2.gz NHYVLLMIVWPKGB-MLUIRONXSA-N 0 0 182.223 0.663 10 0 ACAERN CC1(C)C[C@@H]1[C@]1(C)OC(N)=NC1=O 307646943 346165722 /nfs/dbraw/zinc/16/57/22/346165722.db2.gz NHYVLLMIVWPKGB-CDUCUWFYSA-N 0 0 182.223 0.663 10 0 ACAERN CCNC(=O)N1Cc2c[nH]nc2C1 307647149 346165744 /nfs/dbraw/zinc/16/57/44/346165744.db2.gz DNHMINRCVDSDJX-UHFFFAOYSA-N 0 0 180.211 0.455 10 0 ACAERN Cn1ccc(CNc2c[nH]cn2)n1 307646948 346165769 /nfs/dbraw/zinc/16/57/69/346165769.db2.gz NIKMJIABRZSRQI-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN FC1(c2ccns2)CNC1 307647195 346165832 /nfs/dbraw/zinc/16/58/32/346165832.db2.gz NKUJEAMWGOXZHR-UHFFFAOYSA-N 0 0 158.201 0.911 10 0 ACAERN CC1(C)C[C@@H]1[C@@]1(C)OC(N)=NC1=O 307646945 346165885 /nfs/dbraw/zinc/16/58/85/346165885.db2.gz NHYVLLMIVWPKGB-SSDLBLMSSA-N 0 0 182.223 0.663 10 0 ACAERN COc1cnn([C@@H]2COCC[C@@H]2O)c1 307647940 346166119 /nfs/dbraw/zinc/16/61/19/346166119.db2.gz FRMMOGFPZLZJFS-BDAKNGLRSA-N 0 0 198.222 0.214 10 0 ACAERN COc1cnn([C@H]2COCC[C@@H]2O)c1 307647944 346166121 /nfs/dbraw/zinc/16/61/21/346166121.db2.gz FRMMOGFPZLZJFS-IUCAKERBSA-N 0 0 198.222 0.214 10 0 ACAERN C[C@@]1([C@H]2CCCO2)COC(=O)N1 307648435 346166176 /nfs/dbraw/zinc/16/61/76/346166176.db2.gz GPMKYIMCLQNKDO-SVRRBLITSA-N 0 0 171.196 0.664 10 0 ACAERN COC1CN([C@@H]2CCCC2=O)C1 307647425 346166238 /nfs/dbraw/zinc/16/62/38/346166238.db2.gz DXPRHTMQUHVWNM-MRVPVSSYSA-N 0 0 169.224 0.439 10 0 ACAERN C[C@@]1([C@@H]2CCCO2)COC(=O)N1 307648436 346166250 /nfs/dbraw/zinc/16/62/50/346166250.db2.gz GPMKYIMCLQNKDO-XPUUQOCRSA-N 0 0 171.196 0.664 10 0 ACAERN COc1cnn([C@H]2COCC[C@H]2O)c1 307647942 346166256 /nfs/dbraw/zinc/16/62/56/346166256.db2.gz FRMMOGFPZLZJFS-DTWKUNHWSA-N 0 0 198.222 0.214 10 0 ACAERN COc1cnn([C@@H]2COCC[C@H]2O)c1 307647946 346166274 /nfs/dbraw/zinc/16/62/74/346166274.db2.gz FRMMOGFPZLZJFS-RKDXNWHRSA-N 0 0 198.222 0.214 10 0 ACAERN C[C@]1([C@H]2CCCO2)COC(=O)N1 307648433 346166289 /nfs/dbraw/zinc/16/62/89/346166289.db2.gz GPMKYIMCLQNKDO-HTRCEHHLSA-N 0 0 171.196 0.664 10 0 ACAERN CCCON1CCC(=O)CC1 307648391 346166351 /nfs/dbraw/zinc/16/63/51/346166351.db2.gz GLAVBARBSOESEP-UHFFFAOYSA-N 0 0 157.213 0.993 10 0 ACAERN C[C@]1([C@@H]2CCCO2)COC(=O)N1 307648434 346166379 /nfs/dbraw/zinc/16/63/79/346166379.db2.gz GPMKYIMCLQNKDO-POYBYMJQSA-N 0 0 171.196 0.664 10 0 ACAERN COC1CN([C@H]2CCCC2=O)C1 307647427 346166404 /nfs/dbraw/zinc/16/64/04/346166404.db2.gz DXPRHTMQUHVWNM-QMMMGPOBSA-N 0 0 169.224 0.439 10 0 ACAERN NC(=O)c1cc(N)ccc1N1CCC1 307651791 346166791 /nfs/dbraw/zinc/16/67/91/346166791.db2.gz MUMGRPSNGPFWBQ-UHFFFAOYSA-N 0 0 191.234 0.578 10 0 ACAERN C[C@H](c1nnc(N)n1N)C(C)(C)C 307651069 346166919 /nfs/dbraw/zinc/16/69/19/346166919.db2.gz RHRBGDHORDKPBK-RXMQYKEDSA-N 0 0 183.259 0.724 10 0 ACAERN C[C@@H](c1nnc(N)n1N)C(C)(C)C 307651070 346166959 /nfs/dbraw/zinc/16/69/59/346166959.db2.gz RHRBGDHORDKPBK-YFKPBYRVSA-N 0 0 183.259 0.724 10 0 ACAERN CN(c1nnc(N)o1)C(C)(C)C 307653185 346167103 /nfs/dbraw/zinc/16/71/03/346167103.db2.gz UEOHUSXYAAJXEH-UHFFFAOYSA-N 0 0 170.216 0.887 10 0 ACAERN C[C@]1(O)CCC[C@H]1[C@@H]1CCNC1=O 307653691 346167145 /nfs/dbraw/zinc/16/71/45/346167145.db2.gz QBBMNJIBUWLQIY-NRPADANISA-N 0 0 183.251 0.674 10 0 ACAERN CNC(=S)N[C@@H](C)c1ncon1 307653161 346167237 /nfs/dbraw/zinc/16/72/37/346167237.db2.gz UDJBSJHADFUBTJ-BYPYZUCNSA-N 0 0 186.240 0.225 10 0 ACAERN CNC(=S)N[C@H](C)c1ncon1 307653162 346167254 /nfs/dbraw/zinc/16/72/54/346167254.db2.gz UDJBSJHADFUBTJ-SCSAIBSYSA-N 0 0 186.240 0.225 10 0 ACAERN CNC(=O)c1nc(C)ns1 307653596 346167335 /nfs/dbraw/zinc/16/73/35/346167335.db2.gz UTNVWIAKHCABJZ-UHFFFAOYSA-N 0 0 157.198 0.206 10 0 ACAERN C[C@]1(O)CCC[C@H]1[C@H]1CCNC1=O 307653692 346167351 /nfs/dbraw/zinc/16/73/51/346167351.db2.gz QBBMNJIBUWLQIY-WEDXCCLWSA-N 0 0 183.251 0.674 10 0 ACAERN Nc1ncn(OCc2ccccc2)n1 307652288 346167392 /nfs/dbraw/zinc/16/73/92/346167392.db2.gz NPLIEPYENRBIPR-UHFFFAOYSA-N 0 0 190.206 0.489 10 0 ACAERN C[C@]1(O)CCC[C@@H]1[C@H]1CCNC1=O 307653690 346167397 /nfs/dbraw/zinc/16/73/97/346167397.db2.gz QBBMNJIBUWLQIY-MRTMQBJTSA-N 0 0 183.251 0.674 10 0 ACAERN Nc1cccc(C(=O)N2CCC2)n1 307654856 346167577 /nfs/dbraw/zinc/16/75/77/346167577.db2.gz WDGMQUTZYFUXQB-UHFFFAOYSA-N 0 0 177.207 0.510 10 0 ACAERN CNC(=O)/C=C/c1cncs1 307653892 346167589 /nfs/dbraw/zinc/16/75/89/346167589.db2.gz VCYZMHMMOVWALX-NSCUHMNNSA-N 0 0 168.221 0.902 10 0 ACAERN OC[C@H]1C[C@H]1Nc1ccccn1 307655685 346167650 /nfs/dbraw/zinc/16/76/50/346167650.db2.gz XOZJPUFFYXDXIE-HTQZYQBOSA-N 0 0 164.208 0.874 10 0 ACAERN OC[C@@H]1C[C@@H]1Nc1ccccn1 307655688 346167673 /nfs/dbraw/zinc/16/76/73/346167673.db2.gz XOZJPUFFYXDXIE-YUMQZZPRSA-N 0 0 164.208 0.874 10 0 ACAERN C[S@@](=O)Cc1ccnc(N)c1 307654080 346167690 /nfs/dbraw/zinc/16/76/90/346167690.db2.gz QPLXZTRFKHDWMI-LLVKDONJSA-N 0 0 170.237 0.542 10 0 ACAERN CNC(=O)[C@@H]1OCC[C@@H]1C(C)C 307654897 346167695 /nfs/dbraw/zinc/16/76/95/346167695.db2.gz WHQZOLNNXCELJU-HTQZYQBOSA-N 0 0 171.240 0.794 10 0 ACAERN OC[C@H]1C[C@@H]1Nc1ccccn1 307655686 346167720 /nfs/dbraw/zinc/16/77/20/346167720.db2.gz XOZJPUFFYXDXIE-SFYZADRCSA-N 0 0 164.208 0.874 10 0 ACAERN O=C1NCCN1CC1=CCOCC1 307655216 346167771 /nfs/dbraw/zinc/16/77/71/346167771.db2.gz WTYUWLZMROMILG-UHFFFAOYSA-N 0 0 182.223 0.358 10 0 ACAERN C[S@](=O)Cc1ccnc(N)c1 307654086 346167778 /nfs/dbraw/zinc/16/77/78/346167778.db2.gz QPLXZTRFKHDWMI-NSHDSACASA-N 0 0 170.237 0.542 10 0 ACAERN Cc1cc(CNC#N)n(C)n1 307654284 346167839 /nfs/dbraw/zinc/16/78/39/346167839.db2.gz QTPDUJUHOKWIFT-UHFFFAOYSA-N 0 0 150.185 0.299 10 0 ACAERN CC(=CC(N)=O)NC1CC1 307657245 346168139 /nfs/dbraw/zinc/16/81/39/346168139.db2.gz ZXBZKHIQBMFIQH-SNAWJCMRSA-N 0 0 140.186 0.128 10 0 ACAERN CC(=O)NC1N=NC(=S)N1C1CC1 307657352 346168159 /nfs/dbraw/zinc/16/81/59/346168159.db2.gz COQDRVHELVAYMF-UHFFFAOYSA-N 0 0 198.251 0.860 10 0 ACAERN CNC1=N[C@](C)(C2CCC2)C(=O)N1 307655849 346168160 /nfs/dbraw/zinc/16/81/60/346168160.db2.gz XSBYZDQCSMYSKA-SECBINFHSA-N 0 0 181.239 0.250 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cocn1 307656781 346168178 /nfs/dbraw/zinc/16/81/78/346168178.db2.gz ZFAWXDGAXCUTAN-WDSKDSINSA-N 0 0 166.180 0.813 10 0 ACAERN Cc1nc(C2=N[C@@H](C)C(=O)N2)co1 307656610 346168183 /nfs/dbraw/zinc/16/81/83/346168183.db2.gz YWMAFKKFMOLYFC-BYPYZUCNSA-N 0 0 179.179 0.248 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cocn1 307656779 346168185 /nfs/dbraw/zinc/16/81/85/346168185.db2.gz ZFAWXDGAXCUTAN-NTSWFWBYSA-N 0 0 166.180 0.813 10 0 ACAERN Cc1nc(C2=N[C@H](C)C(=O)N2)co1 307656611 346168201 /nfs/dbraw/zinc/16/82/01/346168201.db2.gz YWMAFKKFMOLYFC-SCSAIBSYSA-N 0 0 179.179 0.248 10 0 ACAERN CNC1=N[C@@](C)(C2CCC2)C(=O)N1 307655850 346168208 /nfs/dbraw/zinc/16/82/08/346168208.db2.gz XSBYZDQCSMYSKA-VIFPVBQESA-N 0 0 181.239 0.250 10 0 ACAERN Cc1cc(NC(N)=O)c[nH]c1=O 307657349 346168344 /nfs/dbraw/zinc/16/83/44/346168344.db2.gz AAFZAKGYUQBTOA-UHFFFAOYSA-N 0 0 167.168 0.586 10 0 ACAERN CCN1C(=O)CN[C@H]1c1ccc[nH]1 307657605 346168649 /nfs/dbraw/zinc/16/86/49/346168649.db2.gz AGWCDUFQIASPRN-SECBINFHSA-N 0 0 179.223 0.465 10 0 ACAERN O=C1OCC[C@@H]1N[C@@H]1CC[C@@H]2C[C@@H]21 307657724 346168671 /nfs/dbraw/zinc/16/86/71/346168671.db2.gz ACUDPWRMTQWOAD-XAVMHZPKSA-N 0 0 181.235 0.690 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)[C@H]1OCC[C@H]1C 307657634 346168713 /nfs/dbraw/zinc/16/87/13/346168713.db2.gz BLSRCQSOHSAMNR-XAVMHZPKSA-N 0 0 183.251 0.936 10 0 ACAERN Nc1nc(Cl)nc(NCCF)n1 307657762 346168718 /nfs/dbraw/zinc/16/87/18/346168718.db2.gz AGIXXOKKOFVNJL-UHFFFAOYSA-N 0 0 191.597 0.489 10 0 ACAERN CCNc1ccc2nncn2n1 307658097 346168738 /nfs/dbraw/zinc/16/87/38/346168738.db2.gz BBFQNCBXWHHZGK-UHFFFAOYSA-N 0 0 163.184 0.556 10 0 ACAERN C/C(=C/C(N)=O)c1ccncc1 307657997 346168760 /nfs/dbraw/zinc/16/87/60/346168760.db2.gz BSQPIBPJGPHDBW-SREVYHEPSA-N 0 0 162.192 0.970 10 0 ACAERN CN[C@H](C)c1ncn(C)n1 307657921 346168772 /nfs/dbraw/zinc/16/87/72/346168772.db2.gz BRTIRUQXMAPMEP-RXMQYKEDSA-N 0 0 140.190 0.096 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)[C@H]1OCC[C@H]1C 307657639 346168818 /nfs/dbraw/zinc/16/88/18/346168818.db2.gz BLSRCQSOHSAMNR-XGEHTFHBSA-N 0 0 183.251 0.936 10 0 ACAERN O=C1OCC[C@@H]1N[C@@H]1CC[C@H]2C[C@H]21 307657719 346168834 /nfs/dbraw/zinc/16/88/34/346168834.db2.gz ACUDPWRMTQWOAD-KDXUFGMBSA-N 0 0 181.235 0.690 10 0 ACAERN CCN1C(=O)CN[C@@H]1c1ccc[nH]1 307657609 346168914 /nfs/dbraw/zinc/16/89/14/346168914.db2.gz AGWCDUFQIASPRN-VIFPVBQESA-N 0 0 179.223 0.465 10 0 ACAERN CN[C@@H](C)c1ncn(C)n1 307657922 346168917 /nfs/dbraw/zinc/16/89/17/346168917.db2.gz BRTIRUQXMAPMEP-YFKPBYRVSA-N 0 0 140.190 0.096 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1cnc[nH]1 307659163 346169081 /nfs/dbraw/zinc/16/90/81/346169081.db2.gz BPMBFEMPYBSUQC-NKWVEPMBSA-N 0 0 179.223 0.938 10 0 ACAERN Cc1cc(CS(N)(=O)=O)cs1 307658655 346169116 /nfs/dbraw/zinc/16/91/16/346169116.db2.gz AUKKIIAFIAYSDI-UHFFFAOYSA-N 0 0 191.277 0.845 10 0 ACAERN C[C@@H]1C[C@@H](Sc2cn[nH]n2)C(=O)O1 307658569 346169126 /nfs/dbraw/zinc/16/91/26/346169126.db2.gz BKSLTSPYVNJIHT-RFZPGFLSSA-N 0 0 199.235 0.601 10 0 ACAERN C[C@@H]1C[C@H](Sc2cn[nH]n2)C(=O)O1 307658573 346169152 /nfs/dbraw/zinc/16/91/52/346169152.db2.gz BKSLTSPYVNJIHT-UHNVWZDZSA-N 0 0 199.235 0.601 10 0 ACAERN CC1(C(=O)Nc2cn[nH]n2)CCC1 307658566 346169240 /nfs/dbraw/zinc/16/92/40/346169240.db2.gz ALVVCWMSJPUFRA-UHFFFAOYSA-N 0 0 180.211 0.933 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12C[NH2+]C[C@H]2C(=O)[O-] 307658876 346169247 /nfs/dbraw/zinc/16/92/47/346169247.db2.gz CBMQURAIMMNNED-VEVYYDQMSA-N 0 0 183.251 0.953 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12C[NH2+]C[C@@H]2C(=O)[O-] 307658871 346169263 /nfs/dbraw/zinc/16/92/63/346169263.db2.gz CBMQURAIMMNNED-JIOCBJNQSA-N 0 0 183.251 0.953 10 0 ACAERN C[C@H]1C[C@@H](Sc2cn[nH]n2)C(=O)O1 307658565 346169311 /nfs/dbraw/zinc/16/93/11/346169311.db2.gz BKSLTSPYVNJIHT-CRCLSJGQSA-N 0 0 199.235 0.601 10 0 ACAERN C[C@@H]1C[C@]2(C[NH2+]C[C@H]2C(=O)[O-])[C@@H]1C 307658873 346169337 /nfs/dbraw/zinc/16/93/37/346169337.db2.gz CBMQURAIMMNNED-ODXREFDESA-N 0 0 183.251 0.953 10 0 ACAERN C[C@@H]1C[C@]2(C[NH2+]C[C@@H]2C(=O)[O-])[C@@H]1C 307658868 346169420 /nfs/dbraw/zinc/16/94/20/346169420.db2.gz CBMQURAIMMNNED-DQUBFYRCSA-N 0 0 183.251 0.953 10 0 ACAERN Cc1nc(NC(=O)[C@H](C)O)cs1 307658582 346169441 /nfs/dbraw/zinc/16/94/41/346169441.db2.gz AMMZQXSILSRPST-BYPYZUCNSA-N 0 0 186.236 0.771 10 0 ACAERN CC(C)OCc1noc(N)n1 307658553 346169512 /nfs/dbraw/zinc/16/95/12/346169512.db2.gz SJGVXPOHFGMTEC-UHFFFAOYSA-N 0 0 157.173 0.577 10 0 ACAERN CNC(=O)C[N@@H+]1CCCC12CCC2 307659904 346169665 /nfs/dbraw/zinc/16/96/65/346169665.db2.gz CSHIZWLGECTFLJ-UHFFFAOYSA-N 0 0 182.267 0.751 10 0 ACAERN C[C@@H]1CC[C@]1(O)c1cnnn1C 307660316 346169671 /nfs/dbraw/zinc/16/96/71/346169671.db2.gz FOGQKJRPQYOUCP-HTRCEHHLSA-N 0 0 167.212 0.433 10 0 ACAERN C[C@@H]1C[N@H+](CC(N)=O)[C@H](C)[C@@H]1C 307660202 346169701 /nfs/dbraw/zinc/16/97/01/346169701.db2.gz FKIDIHAAKKXVSE-BWZBUEFSSA-N 0 0 170.256 0.448 10 0 ACAERN C[C@H]1CC[C@@]1(O)c1cnnn1C 307660324 346169706 /nfs/dbraw/zinc/16/97/06/346169706.db2.gz FOGQKJRPQYOUCP-XPUUQOCRSA-N 0 0 167.212 0.433 10 0 ACAERN C[C@H]1CC[C@]1(O)c1cnnn1C 307660320 346169708 /nfs/dbraw/zinc/16/97/08/346169708.db2.gz FOGQKJRPQYOUCP-POYBYMJQSA-N 0 0 167.212 0.433 10 0 ACAERN CC1(NC(=O)[C@@H]2CCC[C@H]2O)CC1 307659324 346169711 /nfs/dbraw/zinc/16/97/11/346169711.db2.gz AVLGSTFHDPZSBO-HTQZYQBOSA-N 0 0 183.251 0.816 10 0 ACAERN Cn1nc(Cl)c(=O)cc1N1CCC1 307659514 346169719 /nfs/dbraw/zinc/16/97/19/346169719.db2.gz SZGFYESQWQTZIU-UHFFFAOYSA-N 0 0 199.641 0.644 10 0 ACAERN CSCC(=O)N1COCC1(C)C 307659965 346169721 /nfs/dbraw/zinc/16/97/21/346169721.db2.gz CBKSODIJAHRSSM-UHFFFAOYSA-N 0 0 189.280 0.944 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1ncccn1 307659929 346169753 /nfs/dbraw/zinc/16/97/53/346169753.db2.gz CTUZSFCYNGJZDO-BQBZGAKWSA-N 0 0 177.207 0.615 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ncccn1 307659932 346169772 /nfs/dbraw/zinc/16/97/72/346169772.db2.gz CTUZSFCYNGJZDO-NKWVEPMBSA-N 0 0 177.207 0.615 10 0 ACAERN CC1(NC(=O)[C@H]2CCC[C@H]2O)CC1 307659329 346169786 /nfs/dbraw/zinc/16/97/86/346169786.db2.gz AVLGSTFHDPZSBO-JGVFFNPUSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1CC[C@@]1(O)c1cnnn1C 307660321 346169794 /nfs/dbraw/zinc/16/97/94/346169794.db2.gz FOGQKJRPQYOUCP-SVRRBLITSA-N 0 0 167.212 0.433 10 0 ACAERN C[C@@H]1C[N@H+](CC(N)=O)[C@@H](C)[C@@H]1C 307660210 346169802 /nfs/dbraw/zinc/16/98/02/346169802.db2.gz 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346177705 /nfs/dbraw/zinc/17/77/05/346177705.db2.gz MMOWRJMJHOCPDY-HTRCEHHLSA-N 0 0 199.279 0.528 10 0 ACAERN Cn1ncc([C@H]2C=CC[NH2+]2)n1 307677494 346177720 /nfs/dbraw/zinc/17/77/20/346177720.db2.gz JCIIMNFYTIZBMI-ZCFIWIBFSA-N 0 0 150.185 0.016 10 0 ACAERN C[C@@H]1CNC(=[NH+]OC(C)(C)C)N1 307677450 346177757 /nfs/dbraw/zinc/17/77/57/346177757.db2.gz JAGLNCHMYMYTTF-ZCFIWIBFSA-N 0 0 171.244 0.654 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCO[C@@H]1C 307677193 346177779 /nfs/dbraw/zinc/17/77/79/346177779.db2.gz IOTKHCSPYYCYHG-BGZDPUMWSA-N 0 0 183.251 0.936 10 0 ACAERN CC(=O)C(=O)Nc1c(C)n[nH]c1C 307677964 346177820 /nfs/dbraw/zinc/17/78/20/346177820.db2.gz JMXLCMUKVWIHJK-UHFFFAOYSA-N 0 0 181.195 0.554 10 0 ACAERN C[C@H]1C[C@](O)(c2cn(C)nn2)CS1 307677814 346177830 /nfs/dbraw/zinc/17/78/30/346177830.db2.gz MMOWRJMJHOCPDY-POYBYMJQSA-N 0 0 199.279 0.528 10 0 ACAERN Cn1ncc([C@@H]2C=CC[NH2+]2)n1 307677492 346177838 /nfs/dbraw/zinc/17/78/38/346177838.db2.gz JCIIMNFYTIZBMI-LURJTMIESA-N 0 0 150.185 0.016 10 0 ACAERN C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]1C 307677195 346177867 /nfs/dbraw/zinc/17/78/67/346177867.db2.gz IOTKHCSPYYCYHG-XAVMHZPKSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@H]1CNC(=[NH+]OC(C)(C)C)N1 307677448 346177909 /nfs/dbraw/zinc/17/79/09/346177909.db2.gz JAGLNCHMYMYTTF-LURJTMIESA-N 0 0 171.244 0.654 10 0 ACAERN O=C1CCN(Cc2ncccn2)C1 307677921 346177920 /nfs/dbraw/zinc/17/79/20/346177920.db2.gz NCTWYYQYMVZCDN-UHFFFAOYSA-N 0 0 177.207 0.251 10 0 ACAERN COCC1(CNN)CCC1 307677781 346178005 /nfs/dbraw/zinc/17/80/05/346178005.db2.gz MIVHMIGKYPRVCL-UHFFFAOYSA-N 0 0 144.218 0.266 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCO[C@@H]1C 307677194 346178053 /nfs/dbraw/zinc/17/80/53/346178053.db2.gz IOTKHCSPYYCYHG-HXFLIBJXSA-N 0 0 183.251 0.936 10 0 ACAERN O=C(NC1CCC1)N1CCCN1 307678247 346178253 /nfs/dbraw/zinc/17/82/53/346178253.db2.gz NXBNFWVHRMYFDL-UHFFFAOYSA-N 0 0 169.228 0.459 10 0 ACAERN CNc1ccnc(-c2cn(C)cn2)n1 307679010 346178363 /nfs/dbraw/zinc/17/83/63/346178363.db2.gz PSTWSFPXBCKVNA-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN Cc1nc(C)c(CNC#N)o1 307678859 346178374 /nfs/dbraw/zinc/17/83/74/346178374.db2.gz PKKDIVUQBVARCK-UHFFFAOYSA-N 0 0 151.169 0.862 10 0 ACAERN CC(=O)C(=O)N1C[C@H](C)O[C@@H](C)C1 307678000 346178382 /nfs/dbraw/zinc/17/83/82/346178382.db2.gz JSEZLLITLBXQTE-BQBZGAKWSA-N 0 0 185.223 0.211 10 0 ACAERN CC1CN(C(=O)C2(C)COC2)C1 307678460 346178508 /nfs/dbraw/zinc/17/85/08/346178508.db2.gz KROBGNXUDVRRGU-UHFFFAOYSA-N 0 0 169.224 0.501 10 0 ACAERN CC(=O)C(=O)N1C[C@@H](C)O[C@H](C)C1 307678001 346178541 /nfs/dbraw/zinc/17/85/41/346178541.db2.gz JSEZLLITLBXQTE-RNFRBKRXSA-N 0 0 185.223 0.211 10 0 ACAERN CN1CC(Nc2cnc(Cl)cn2)C1 307679165 346178690 /nfs/dbraw/zinc/17/86/90/346178690.db2.gz QCTBZROIYKPMEN-UHFFFAOYSA-N 0 0 198.657 0.856 10 0 ACAERN CNC(=O)c1c(C)cc(=O)[nH]c1C 307679581 346178732 /nfs/dbraw/zinc/17/87/32/346178732.db2.gz MUPPZQJSANHOEF-UHFFFAOYSA-N 0 0 180.207 0.764 10 0 ACAERN CONC1CSC1 307679206 346178734 /nfs/dbraw/zinc/17/87/34/346178734.db2.gz QLOORYXGYWBRBK-UHFFFAOYSA-N 0 0 119.189 0.253 10 0 ACAERN CON[C@@H]1C[C@H](C)O[C@H]1C 307679479 346178752 /nfs/dbraw/zinc/17/87/52/346178752.db2.gz REXWGKBSAHDULZ-LYFYHCNISA-N 0 0 145.202 0.703 10 0 ACAERN CON[C@@H]1C[C@@H](C)O[C@@H]1C 307679477 346178824 /nfs/dbraw/zinc/17/88/24/346178824.db2.gz REXWGKBSAHDULZ-FSDSQADBSA-N 0 0 145.202 0.703 10 0 ACAERN CON[C@@H]1C[C@H](C)O[C@@H]1C 307679481 346178828 /nfs/dbraw/zinc/17/88/28/346178828.db2.gz REXWGKBSAHDULZ-RRKCRQDMSA-N 0 0 145.202 0.703 10 0 ACAERN O=C(N[C@H]1CCC[C@H]1O)C(F)F 307679284 346178836 /nfs/dbraw/zinc/17/88/36/346178836.db2.gz MBMPZQKZKHPUSF-CRCLSJGQSA-N 0 0 179.166 0.281 10 0 ACAERN CON[C@@H]1C[C@@H](C)O[C@H]1C 307679475 346178840 /nfs/dbraw/zinc/17/88/40/346178840.db2.gz REXWGKBSAHDULZ-DSYKOEDSSA-N 0 0 145.202 0.703 10 0 ACAERN C[C@@H]1CCC[C@@H]([C@H]2NCC(=O)N2)C1 307680680 346179073 /nfs/dbraw/zinc/17/90/73/346179073.db2.gz OXNYKOZZFFUSTB-MRTMQBJTSA-N 0 0 182.267 0.858 10 0 ACAERN CCC(=O)C[C@H]1COC[C@@H]1O 307680144 346179087 /nfs/dbraw/zinc/17/90/87/346179087.db2.gz OGOVCGHNNALJEC-XPUUQOCRSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@@H]1CCC[C@@H]([C@@H]2NCC(=O)N2)C1 307680681 346179096 /nfs/dbraw/zinc/17/90/96/346179096.db2.gz OXNYKOZZFFUSTB-NQMVMOMDSA-N 0 0 182.267 0.858 10 0 ACAERN CCC(=O)C[C@@H]1COC[C@H]1O 307680141 346179111 /nfs/dbraw/zinc/17/91/11/346179111.db2.gz OGOVCGHNNALJEC-HTRCEHHLSA-N 0 0 158.197 0.363 10 0 ACAERN CC[C@]1(C)C(=O)N[C@@H]1C 307680053 346179160 /nfs/dbraw/zinc/17/91/60/346179160.db2.gz NWNVWOTUEAMXNC-VDTYLAMSSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@@H]1CCC[C@H]([C@@H]2NCC(=O)N2)C1 307680679 346179174 /nfs/dbraw/zinc/17/91/74/346179174.db2.gz OXNYKOZZFFUSTB-KHQFGBGNSA-N 0 0 182.267 0.858 10 0 ACAERN CCC(=O)C[C@H]1COC[C@H]1O 307680142 346179182 /nfs/dbraw/zinc/17/91/82/346179182.db2.gz OGOVCGHNNALJEC-POYBYMJQSA-N 0 0 158.197 0.363 10 0 ACAERN CCC(=O)C[C@@H]1COC[C@@H]1O 307680143 346179388 /nfs/dbraw/zinc/17/93/88/346179388.db2.gz OGOVCGHNNALJEC-SVRRBLITSA-N 0 0 158.197 0.363 10 0 ACAERN Cn1ncc([C@@]2(C)CCC(=O)C2)n1 307681084 346179722 /nfs/dbraw/zinc/17/97/22/346179722.db2.gz WGMCDHACYXLQRA-VIFPVBQESA-N 0 0 179.223 0.826 10 0 ACAERN Cn1ncc([C@]2(C)CCC(=O)C2)n1 307681083 346179738 /nfs/dbraw/zinc/17/97/38/346179738.db2.gz WGMCDHACYXLQRA-SECBINFHSA-N 0 0 179.223 0.826 10 0 ACAERN CC(C)NC(=O)c1cc(=O)n(C)o1 307681249 346179761 /nfs/dbraw/zinc/17/97/61/346179761.db2.gz POZMVYABFZSNLS-UHFFFAOYSA-N 0 0 184.195 0.117 10 0 ACAERN Nc1ncc(C2(O)CSC2)s1 307681383 346179836 /nfs/dbraw/zinc/17/98/36/346179836.db2.gz XNUKMOJKIHWGAP-UHFFFAOYSA-N 0 0 188.277 0.660 10 0 ACAERN CCNC(=O)N[C@H](C)[C@H](C)O 307681908 346180228 /nfs/dbraw/zinc/18/02/28/346180228.db2.gz QLRMZAUCORKGQF-RITPCOANSA-N 0 0 160.217 0.075 10 0 ACAERN CCNC(=O)N[C@H](C)[C@@H](C)O 307681907 346180296 /nfs/dbraw/zinc/18/02/96/346180296.db2.gz QLRMZAUCORKGQF-PHDIDXHHSA-N 0 0 160.217 0.075 10 0 ACAERN CCNC(=O)N[C@@H](C)[C@@H](C)O 307681906 346180298 /nfs/dbraw/zinc/18/02/98/346180298.db2.gz QLRMZAUCORKGQF-NTSWFWBYSA-N 0 0 160.217 0.075 10 0 ACAERN c1nnc(NC[C@H]2CCOC2)o1 307681575 346180353 /nfs/dbraw/zinc/18/03/53/346180353.db2.gz QAVPPWQEPXCEQF-ZCFIWIBFSA-N 0 0 169.184 0.518 10 0 ACAERN C[C@H](O)[C@H](C)[C@@H]1COC[C@H]1O 307682177 346180368 /nfs/dbraw/zinc/18/03/68/346180368.db2.gz QTSJGKCLQJUUFM-DKXJUACHSA-N 0 0 160.213 0.011 10 0 ACAERN c1nnc(NC[C@@H]2CCOC2)o1 307681573 346180385 /nfs/dbraw/zinc/18/03/85/346180385.db2.gz QAVPPWQEPXCEQF-LURJTMIESA-N 0 0 169.184 0.518 10 0 ACAERN CCNC(=O)N[C@@H](C)[C@H](C)O 307681909 346180436 /nfs/dbraw/zinc/18/04/36/346180436.db2.gz QLRMZAUCORKGQF-WDSKDSINSA-N 0 0 160.217 0.075 10 0 ACAERN C[C@H](O)[C@H](C)[C@H]1COC[C@H]1O 307682181 346180451 /nfs/dbraw/zinc/18/04/51/346180451.db2.gz QTSJGKCLQJUUFM-RULNZFCNSA-N 0 0 160.213 0.011 10 0 ACAERN C[C@H](O)[C@H](C)[C@H]1COC[C@@H]1O 307682178 346180517 /nfs/dbraw/zinc/18/05/17/346180517.db2.gz QTSJGKCLQJUUFM-HSNKUXOKSA-N 0 0 160.213 0.011 10 0 ACAERN C[C@H](O)[C@H](C)[C@@H]1COC[C@@H]1O 307682183 346180558 /nfs/dbraw/zinc/18/05/58/346180558.db2.gz QTSJGKCLQJUUFM-XAMCCFCMSA-N 0 0 160.213 0.011 10 0 ACAERN Cn1ncnc1NCc1ncc[nH]1 307683178 346180797 /nfs/dbraw/zinc/18/07/97/346180797.db2.gz TVYIEHINPAYUID-UHFFFAOYSA-N 0 0 178.199 0.150 10 0 ACAERN CN(C#N)C(=O)CCC(F)F 307683026 346180859 /nfs/dbraw/zinc/18/08/59/346180859.db2.gz GLKYQHYPKDUGGV-UHFFFAOYSA-N 0 0 162.139 0.971 10 0 ACAERN CC(C)(F)C(=O)N[C@H]1CC[C@@H](O)C1 307682856 346181008 /nfs/dbraw/zinc/18/10/08/346181008.db2.gz SISZDIMWHCPNNS-NKWVEPMBSA-N 0 0 189.230 0.764 10 0 ACAERN CC1(C)N=C(CN2CCCC2)NC1=O 307682982 346181011 /nfs/dbraw/zinc/18/10/11/346181011.db2.gz GHRAGFRJPWWCBW-UHFFFAOYSA-N 0 0 195.266 0.389 10 0 ACAERN CC(=O)NCc1cc(C)nc(C)n1 307682929 346181103 /nfs/dbraw/zinc/18/11/03/346181103.db2.gz SNWVCNHLHZXHPS-UHFFFAOYSA-N 0 0 179.223 0.730 10 0 ACAERN CCNC(=O)[C@@]1(C)CCO[C@@H]1C 307683903 346181219 /nfs/dbraw/zinc/18/12/19/346181219.db2.gz VDILSSQHSSMERX-APPZFPTMSA-N 0 0 171.240 0.938 10 0 ACAERN CCNC(=O)[C@]1(C)CCO[C@H]1C 307683905 346181279 /nfs/dbraw/zinc/18/12/79/346181279.db2.gz VDILSSQHSSMERX-IONNQARKSA-N 0 0 171.240 0.938 10 0 ACAERN CCOC(C)(C)CNN 307683733 346181302 /nfs/dbraw/zinc/18/13/02/346181302.db2.gz HUFBHQRDWOTVFC-UHFFFAOYSA-N 0 0 132.207 0.265 10 0 ACAERN CCNC(=O)[C@]1(C)CCO[C@@H]1C 307683906 346181347 /nfs/dbraw/zinc/18/13/47/346181347.db2.gz VDILSSQHSSMERX-VXNVDRBHSA-N 0 0 171.240 0.938 10 0 ACAERN CC(C)SCCNC(N)=S 307683229 346181419 /nfs/dbraw/zinc/18/14/19/346181419.db2.gz UCJYHPPIWPLLCP-UHFFFAOYSA-N 0 0 178.326 0.961 10 0 ACAERN CCNC(=O)N1CC2(CCO2)C1 307683261 346181424 /nfs/dbraw/zinc/18/14/24/346181424.db2.gz GVFIWLUCNWMZCL-UHFFFAOYSA-N 0 0 170.212 0.191 10 0 ACAERN CCn1ncc2cnn(C)c(=O)c21 307683274 346181448 /nfs/dbraw/zinc/18/14/48/346181448.db2.gz UCXSLQIRNQDTQP-UHFFFAOYSA-N 0 0 178.195 0.150 10 0 ACAERN CCNC(=O)[C@@]1(C)CCO[C@H]1C 307683904 346181487 /nfs/dbraw/zinc/18/14/87/346181487.db2.gz VDILSSQHSSMERX-CBAPKCEASA-N 0 0 171.240 0.938 10 0 ACAERN O=C(c1cc[nH]c1)N1CCCN1 307683534 346181584 /nfs/dbraw/zinc/18/15/84/346181584.db2.gz HGLWZHMKFZPBFG-UHFFFAOYSA-N 0 0 165.196 0.365 10 0 ACAERN CC(F)(F)CC(=O)N[C@@H]1CC[C@H]1O 307683661 346181591 /nfs/dbraw/zinc/18/15/91/346181591.db2.gz UTQYZCKQJCNJJO-PHDIDXHHSA-N 0 0 193.193 0.671 10 0 ACAERN C/C=C/CN1C(=O)NC(C)(C)C1=O 307684321 346182062 /nfs/dbraw/zinc/18/20/62/346182062.db2.gz ISDOEKMQTAMMGK-SNAWJCMRSA-N 0 0 182.223 0.893 10 0 ACAERN Cn1nnnc1N[C@H]1CSC1(C)C 307684334 346182074 /nfs/dbraw/zinc/18/20/74/346182074.db2.gz VTQSRJSHHFDQDK-YFKPBYRVSA-N 0 0 199.283 0.516 10 0 ACAERN Cn1nnnc1N[C@@H]1CSC1(C)C 307684332 346182091 /nfs/dbraw/zinc/18/20/91/346182091.db2.gz VTQSRJSHHFDQDK-RXMQYKEDSA-N 0 0 199.283 0.516 10 0 ACAERN c1nc(NCc2cn[nH]c2)c[nH]1 307684318 346182112 /nfs/dbraw/zinc/18/21/12/346182112.db2.gz VSIAOANDZOYVHI-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN CC(=O)C(=O)NC[C@@H]1C[C@@H]1C 307687516 346183751 /nfs/dbraw/zinc/18/37/51/346183751.db2.gz DZVWQLILLHDDQE-FSPLSTOPSA-N 0 0 155.197 0.348 10 0 ACAERN NC(=O)N1CC[C@]2(CCCOC2)C1 307685704 346182449 /nfs/dbraw/zinc/18/24/49/346182449.db2.gz ZMUPGRCOMZIZAK-SECBINFHSA-N 0 0 184.239 0.568 10 0 ACAERN CC[C@@H](O)C(=O)Nc1n[nH]cc1C 307685027 346182526 /nfs/dbraw/zinc/18/25/26/346182526.db2.gz XHJLEHKXCQHLOG-ZCFIWIBFSA-N 0 0 183.211 0.428 10 0 ACAERN O=C1N[C@]2(CC[C@H]3C[C@H]32)CO1 307685068 346182528 /nfs/dbraw/zinc/18/25/28/346182528.db2.gz XOHQXXPBJBAKSM-SHYZEUOFSA-N 0 0 153.181 0.895 10 0 ACAERN NC(=O)N1CC[C@@]2(CCCOC2)C1 307685705 346182567 /nfs/dbraw/zinc/18/25/67/346182567.db2.gz ZMUPGRCOMZIZAK-VIFPVBQESA-N 0 0 184.239 0.568 10 0 ACAERN O=C(NCCF)Nc1ncco1 307685294 346182571 /nfs/dbraw/zinc/18/25/71/346182571.db2.gz YEZQBUFUPARAAL-UHFFFAOYSA-N 0 0 173.147 0.766 10 0 ACAERN NC(=O)[C@H]1CCC1(F)F 307684897 346182574 /nfs/dbraw/zinc/18/25/74/346182574.db2.gz WUSVHSOUCZJWOZ-GSVOUGTGSA-N 0 0 135.113 0.517 10 0 ACAERN CONC(=O)Nc1cc(C)[nH]n1 307685254 346182581 /nfs/dbraw/zinc/18/25/81/346182581.db2.gz XZZUKJUEJNAZPJ-UHFFFAOYSA-N 0 0 170.172 0.401 10 0 ACAERN NC(=O)[C@@H]1CCC1(F)F 307684898 346182643 /nfs/dbraw/zinc/18/26/43/346182643.db2.gz WUSVHSOUCZJWOZ-VKHMYHEASA-N 0 0 135.113 0.517 10 0 ACAERN CC[C@H](O)C(=O)Nc1n[nH]cc1C 307685026 346182681 /nfs/dbraw/zinc/18/26/81/346182681.db2.gz XHJLEHKXCQHLOG-LURJTMIESA-N 0 0 183.211 0.428 10 0 ACAERN ClC1=NOC2(COC2)C1 307686300 346182964 /nfs/dbraw/zinc/18/29/64/346182964.db2.gz CUSGJKORLTXKNZ-UHFFFAOYSA-N 0 0 147.561 0.728 10 0 in-vitro ACAERN Cc1ccn(C[C@@H]2CNC(=O)C2)n1 307687199 346183305 /nfs/dbraw/zinc/18/33/05/346183305.db2.gz COMKGYSNEJEUOZ-QMMMGPOBSA-N 0 0 179.223 0.328 10 0 ACAERN CNC(=O)C1=COCC1 307687074 346183381 /nfs/dbraw/zinc/18/33/81/346183381.db2.gz DINVICFSRPFAKY-UHFFFAOYSA-N 0 0 127.143 0.037 10 0 ACAERN Cc1ccc([C@H]2NCC(=O)N2C)o1 307686884 346183482 /nfs/dbraw/zinc/18/34/82/346183482.db2.gz KJVQZSOIAHMLAE-VIFPVBQESA-N 0 0 180.207 0.648 10 0 ACAERN Cc1ccc([C@@H]2NCC(=O)N2C)o1 307686875 346183507 /nfs/dbraw/zinc/18/35/07/346183507.db2.gz KJVQZSOIAHMLAE-SECBINFHSA-N 0 0 180.207 0.648 10 0 ACAERN C[C@H]1C[C@@H](C(N)=O)CCC1=O 307686940 346183584 /nfs/dbraw/zinc/18/35/84/346183584.db2.gz DFWSHZXPWIZPIE-WDSKDSINSA-N 0 0 155.197 0.477 10 0 ACAERN C[C@H]1C[C@H](C(N)=O)CCC1=O 307686935 346183607 /nfs/dbraw/zinc/18/36/07/346183607.db2.gz DFWSHZXPWIZPIE-NTSWFWBYSA-N 0 0 155.197 0.477 10 0 ACAERN Cc1ccn(C[C@H]2CNC(=O)C2)n1 307687198 346183614 /nfs/dbraw/zinc/18/36/14/346183614.db2.gz COMKGYSNEJEUOZ-MRVPVSSYSA-N 0 0 179.223 0.328 10 0 ACAERN C[C@@H]1C[C@@H](C(N)=O)CCC1=O 307686938 346183638 /nfs/dbraw/zinc/18/36/38/346183638.db2.gz DFWSHZXPWIZPIE-RITPCOANSA-N 0 0 155.197 0.477 10 0 ACAERN Cc1nc(C)c(Cn2cc[nH]c2=O)o1 307686503 346183644 /nfs/dbraw/zinc/18/36/44/346183644.db2.gz BOOYPBRZQNSWIE-UHFFFAOYSA-N 0 0 193.206 0.830 10 0 ACAERN C[C@@H]1C[C@H](C(N)=O)CCC1=O 307686936 346183653 /nfs/dbraw/zinc/18/36/53/346183653.db2.gz DFWSHZXPWIZPIE-PHDIDXHHSA-N 0 0 155.197 0.477 10 0 ACAERN COC(C)(C)C(=O)N1CCCCN1 307687491 346183747 /nfs/dbraw/zinc/18/37/47/346183747.db2.gz KYJIQTVLFZXULI-UHFFFAOYSA-N 0 0 186.255 0.538 10 0 ACAERN CCNC(=O)C1CC2(CC(=O)C2)C1 307687443 346183772 /nfs/dbraw/zinc/18/37/72/346183772.db2.gz KWGDCLYPQJOOSS-UHFFFAOYSA-N 0 0 181.235 0.882 10 0 ACAERN CC(=O)C(=O)NC[C@H]1C[C@@H]1C 307687515 346183783 /nfs/dbraw/zinc/18/37/83/346183783.db2.gz DZVWQLILLHDDQE-CAHLUQPWSA-N 0 0 155.197 0.348 10 0 ACAERN C[C@H]1CC[C@H]1Nc1ncnc(N)n1 307687670 346183797 /nfs/dbraw/zinc/18/37/97/346183797.db2.gz FDHHFEMCBZZDRJ-NTSWFWBYSA-N 0 0 179.227 0.664 10 0 ACAERN CC(=O)C(=O)NC[C@@H]1C[C@H]1C 307687520 346183823 /nfs/dbraw/zinc/18/38/23/346183823.db2.gz DZVWQLILLHDDQE-VDTYLAMSSA-N 0 0 155.197 0.348 10 0 ACAERN C[C@@H]1CC[C@H](CNC(N)=S)O1 307688019 346184626 /nfs/dbraw/zinc/18/46/26/346184626.db2.gz FTKDQRDJNBBCMJ-PHDIDXHHSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H]1CC[C@@H]1Nc1ncnc(N)n1 307687672 346183912 /nfs/dbraw/zinc/18/39/12/346183912.db2.gz FDHHFEMCBZZDRJ-RITPCOANSA-N 0 0 179.227 0.664 10 0 ACAERN C[C@H]1CC[C@@H]1Nc1ncnc(N)n1 307687673 346183941 /nfs/dbraw/zinc/18/39/41/346183941.db2.gz FDHHFEMCBZZDRJ-WDSKDSINSA-N 0 0 179.227 0.664 10 0 ACAERN Cc1nc(Cl)cc(-n2cnnn2)n1 307687727 346183957 /nfs/dbraw/zinc/18/39/57/346183957.db2.gz FEPYIAMWJSMZFW-UHFFFAOYSA-N 0 0 196.601 0.414 10 0 ACAERN Nc1ccnc(Cn2cccn2)n1 307687498 346183981 /nfs/dbraw/zinc/18/39/81/346183981.db2.gz DORRWFKJDIHQPK-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN C[C@@H]1CC[C@H]1Nc1ncnc(N)n1 307687671 346184008 /nfs/dbraw/zinc/18/40/08/346184008.db2.gz FDHHFEMCBZZDRJ-PHDIDXHHSA-N 0 0 179.227 0.664 10 0 ACAERN CC(=O)C(=O)NC[C@H]1C[C@H]1C 307687519 346184049 /nfs/dbraw/zinc/18/40/49/346184049.db2.gz DZVWQLILLHDDQE-IYSWYEEDSA-N 0 0 155.197 0.348 10 0 ACAERN CNC(=O)c1c(OC)cc[nH]c1=O 307687493 346184068 /nfs/dbraw/zinc/18/40/68/346184068.db2.gz DZDBMOCQKDOKIT-UHFFFAOYSA-N 0 0 182.179 0.155 10 0 ACAERN CC[C@@H](C)NC(=O)C1COC1 307688470 346184308 /nfs/dbraw/zinc/18/43/08/346184308.db2.gz FLLOYEJHVVJMEJ-ZCFIWIBFSA-N 0 0 157.213 0.548 10 0 ACAERN CC[C@H](C)NC(=O)C1COC1 307688468 346184348 /nfs/dbraw/zinc/18/43/48/346184348.db2.gz FLLOYEJHVVJMEJ-LURJTMIESA-N 0 0 157.213 0.548 10 0 ACAERN C[C@H]1CC[C@@H](CNC(N)=S)O1 307688021 346184410 /nfs/dbraw/zinc/18/44/10/346184410.db2.gz FTKDQRDJNBBCMJ-WDSKDSINSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H]1CC[C@@H](CNC(N)=S)O1 307688020 346184443 /nfs/dbraw/zinc/18/44/43/346184443.db2.gz FTKDQRDJNBBCMJ-RITPCOANSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@H]1CC[C@H](CNC(N)=S)O1 307688017 346184493 /nfs/dbraw/zinc/18/44/93/346184493.db2.gz FTKDQRDJNBBCMJ-NTSWFWBYSA-N 0 0 174.269 0.387 10 0 ACAERN Cc1nc(NC(=O)CN(C)C)cs1 307688379 346184589 /nfs/dbraw/zinc/18/45/89/346184589.db2.gz FIUNXFRYWZAXRS-UHFFFAOYSA-N 0 0 199.279 0.952 10 0 ACAERN Cc1ncncc1-c1nsc(N)n1 307688550 346184615 /nfs/dbraw/zinc/18/46/15/346184615.db2.gz HOQPHVYYFVLUAH-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O=C(NC1CC1)[C@H]1CCC[C@H]1O 307689425 346184884 /nfs/dbraw/zinc/18/48/84/346184884.db2.gz GOPKPVQXRZVQEJ-JGVFFNPUSA-N 0 0 169.224 0.426 10 0 ACAERN O=C(NC1CC1)[C@@H]1CCC[C@H]1O 307689424 346184887 /nfs/dbraw/zinc/18/48/87/346184887.db2.gz GOPKPVQXRZVQEJ-HTQZYQBOSA-N 0 0 169.224 0.426 10 0 ACAERN Cn1cc([C@@]2(O)C=CCCC2)nn1 307688895 346184989 /nfs/dbraw/zinc/18/49/89/346184989.db2.gz IZBZEJBHVBTINM-SECBINFHSA-N 0 0 179.223 0.743 10 0 ACAERN COc1ccc(NC2COC2)nc1 307689381 346185072 /nfs/dbraw/zinc/18/50/72/346185072.db2.gz NDJYRRNCFUHOGE-UHFFFAOYSA-N 0 0 180.207 0.901 10 0 ACAERN O=C(NC1CC1)[C@H]1CCC[C@@H]1O 307689428 346185096 /nfs/dbraw/zinc/18/50/96/346185096.db2.gz GOPKPVQXRZVQEJ-YUMQZZPRSA-N 0 0 169.224 0.426 10 0 ACAERN CC(C)=C(F)C(=O)N[C@@H]1CC[C@H]1O 307688828 346185111 /nfs/dbraw/zinc/18/51/11/346185111.db2.gz GAGLOMIORNVRHT-RNFRBKRXSA-N 0 0 187.214 0.889 10 0 ACAERN O=C(NC1CC1)[C@@H]1CCC[C@@H]1O 307689426 346185153 /nfs/dbraw/zinc/18/51/53/346185153.db2.gz GOPKPVQXRZVQEJ-SFYZADRCSA-N 0 0 169.224 0.426 10 0 ACAERN Cn1cc([C@]2(O)C=CCCC2)nn1 307688896 346185178 /nfs/dbraw/zinc/18/51/78/346185178.db2.gz IZBZEJBHVBTINM-VIFPVBQESA-N 0 0 179.223 0.743 10 0 ACAERN CCC1(O)CN(CC(C)=O)C1 307688706 346185186 /nfs/dbraw/zinc/18/51/86/346185186.db2.gz FUHFTFUKMSXIEM-UHFFFAOYSA-N 0 0 157.213 0.032 10 0 ACAERN CC1CC([N@H+](C)CC(N)=O)C1 307690757 346185975 /nfs/dbraw/zinc/18/59/75/346185975.db2.gz IECZMUHXFJUIHK-UHFFFAOYSA-N 0 0 156.229 0.202 10 0 ACAERN CN(C(N)=O)[C@H]1CC[N@@H+](C2CC2)C1 307690759 346186115 /nfs/dbraw/zinc/18/61/15/346186115.db2.gz IEKRMDHWDYCHIB-QMMMGPOBSA-N 0 0 183.255 0.234 10 0 ACAERN CSCCO[C@H](C)C(N)=O 307690685 346186168 /nfs/dbraw/zinc/18/61/68/346186168.db2.gz NNKRGUIFPFQLET-RXMQYKEDSA-N 0 0 163.242 0.240 10 0 ACAERN CSCCO[C@@H](C)C(N)=O 307690686 346186202 /nfs/dbraw/zinc/18/62/02/346186202.db2.gz NNKRGUIFPFQLET-YFKPBYRVSA-N 0 0 163.242 0.240 10 0 ACAERN CN(C(N)=O)[C@@H]1CC[N@@H+](C2CC2)C1 307690758 346186230 /nfs/dbraw/zinc/18/62/30/346186230.db2.gz IEKRMDHWDYCHIB-MRVPVSSYSA-N 0 0 183.255 0.234 10 0 ACAERN NCC(F)(F)C(=O)NC1CCC1 307690943 346186234 /nfs/dbraw/zinc/18/62/34/346186234.db2.gz PESQBKNTNQGBSH-UHFFFAOYSA-N 0 0 178.182 0.249 10 0 ACAERN CNc1nnc(C(C)(F)F)n1C 307691982 346186504 /nfs/dbraw/zinc/18/65/04/346186504.db2.gz QVLIDTJWCMHGEO-UHFFFAOYSA-N 0 0 176.170 0.969 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H]1[C@H]2CCCC[C@H]21 307691969 346186551 /nfs/dbraw/zinc/18/65/51/346186551.db2.gz QSEAJCKTTOOQCG-WYOJIJJFSA-N 0 0 194.278 0.953 10 0 ACAERN Cc1nn(C[C@H](C)O)c(N)c1Cl 307691490 346186572 /nfs/dbraw/zinc/18/65/72/346186572.db2.gz IWXHZXHAXZXKNI-BYPYZUCNSA-N 0 0 189.646 0.808 10 0 ACAERN Cc1ccnn1C[C@@H]1CNC(=O)C1 307691598 346186581 /nfs/dbraw/zinc/18/65/81/346186581.db2.gz PKEIWGSULZOUAP-QMMMGPOBSA-N 0 0 179.223 0.328 10 0 ACAERN CN[C@@]1(c2nc(C)no2)CCOC1 307692191 346186585 /nfs/dbraw/zinc/18/65/85/346186585.db2.gz RLZVZOBGNRPJED-QMMMGPOBSA-N 0 0 183.211 0.213 10 0 ACAERN Cc1nn(C[C@@H](C)O)c(N)c1Cl 307691491 346186654 /nfs/dbraw/zinc/18/66/54/346186654.db2.gz IWXHZXHAXZXKNI-SCSAIBSYSA-N 0 0 189.646 0.808 10 0 ACAERN Nc1cnc(NCCF)cn1 307691939 346186711 /nfs/dbraw/zinc/18/67/11/346186711.db2.gz QOXISLZHPWMMHK-UHFFFAOYSA-N 0 0 156.164 0.440 10 0 ACAERN C[C@@H]1NCC(=O)N1[C@@H]1[C@H]2CCCC[C@H]21 307691967 346186736 /nfs/dbraw/zinc/18/67/36/346186736.db2.gz QSEAJCKTTOOQCG-REIXXSIJSA-N 0 0 194.278 0.953 10 0 ACAERN CC[C@H]1C[C@H]1NC(=O)[C@H](C)O 307692473 346186990 /nfs/dbraw/zinc/18/69/90/346186990.db2.gz RORRSPSZNDYOBZ-LYFYHCNISA-N 0 0 157.213 0.282 10 0 ACAERN CCC(C)(C)Nc1n[nH]c(N)n1 307692806 346187024 /nfs/dbraw/zinc/18/70/24/346187024.db2.gz ULNPCMDUJINSCS-UHFFFAOYSA-N 0 0 169.232 0.987 10 0 ACAERN CC[C@H]1C[C@@H]1NC(=O)[C@H](C)O 307692469 346187065 /nfs/dbraw/zinc/18/70/65/346187065.db2.gz RORRSPSZNDYOBZ-ACZMJKKPSA-N 0 0 157.213 0.282 10 0 ACAERN N[C@H](c1ncccn1)c1ccns1 307692677 346187102 /nfs/dbraw/zinc/18/71/02/346187102.db2.gz UHKIDNJDBLYAAG-ZETCQYMHSA-N 0 0 192.247 0.981 10 0 ACAERN N[C@@H](c1ncccn1)c1ccns1 307692676 346187248 /nfs/dbraw/zinc/18/72/48/346187248.db2.gz UHKIDNJDBLYAAG-SSDOTTSWSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1ncnc1-c1cnc(N)s1 307692815 346187301 /nfs/dbraw/zinc/18/73/01/346187301.db2.gz UNGOUADOXQMRDO-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CO[C@@]1(C(C)=O)CCOC1 307693105 346187492 /nfs/dbraw/zinc/18/74/92/346187492.db2.gz VRLOVTFMXGXDLQ-ZETCQYMHSA-N 0 0 144.170 0.381 10 0 ACAERN CNC(=S)N1CC[C@](C)(CO)C1 307693303 346187497 /nfs/dbraw/zinc/18/74/97/346187497.db2.gz TWNHJJJAGBCZCS-QMMMGPOBSA-N 0 0 188.296 0.195 10 0 ACAERN CNC(=O)Nc1cc(O)ccc1N 307693109 346187529 /nfs/dbraw/zinc/18/75/29/346187529.db2.gz VUFNNIXYAVHSPZ-UHFFFAOYSA-N 0 0 181.195 0.726 10 0 ACAERN Cc1cc2nc(N)nc(N)c2cn1 307693338 346187563 /nfs/dbraw/zinc/18/75/63/346187563.db2.gz WFAMWHCRGUKPRO-UHFFFAOYSA-N 0 0 175.195 0.498 10 0 ACAERN CSCC(=O)Nc1ncnn1C 307693612 346187591 /nfs/dbraw/zinc/18/75/91/346187591.db2.gz UPBZDPIHWVYNEA-UHFFFAOYSA-N 0 0 186.240 0.117 10 0 ACAERN CC[C@H]1CN(C(=O)NC)C[C@H]1O 307693645 346187621 /nfs/dbraw/zinc/18/76/21/346187621.db2.gz XPYCNFLAUCWIQI-NKWVEPMBSA-N 0 0 172.228 0.029 10 0 ACAERN CO[C@]1(C(C)=O)CCOC1 307693104 346187627 /nfs/dbraw/zinc/18/76/27/346187627.db2.gz VRLOVTFMXGXDLQ-SSDOTTSWSA-N 0 0 144.170 0.381 10 0 ACAERN CNC(=S)N1CC[C@@](C)(CO)C1 307693302 346187639 /nfs/dbraw/zinc/18/76/39/346187639.db2.gz TWNHJJJAGBCZCS-MRVPVSSYSA-N 0 0 188.296 0.195 10 0 ACAERN CC[C@H]1CN(C(=O)NC)C[C@@H]1O 307693644 346187720 /nfs/dbraw/zinc/18/77/20/346187720.db2.gz XPYCNFLAUCWIQI-BQBZGAKWSA-N 0 0 172.228 0.029 10 0 ACAERN Cn1ncc(C[C@H]2CCC(=O)C2)n1 307693118 346187745 /nfs/dbraw/zinc/18/77/45/346187745.db2.gz VWRSRMTZLCUKSP-SSDOTTSWSA-N 0 0 179.223 0.727 10 0 ACAERN Cn1ncc(C[C@@H]2CCC(=O)C2)n1 307693119 346187794 /nfs/dbraw/zinc/18/77/94/346187794.db2.gz VWRSRMTZLCUKSP-ZETCQYMHSA-N 0 0 179.223 0.727 10 0 ACAERN Nc1nsc(NCCF)n1 307693587 346187811 /nfs/dbraw/zinc/18/78/11/346187811.db2.gz XCFXXIZYYHUGKR-UHFFFAOYSA-N 0 0 162.193 0.502 10 0 ACAERN CN(C)C(=O)c1c[nH]cc(F)c1=O 307693517 346187865 /nfs/dbraw/zinc/18/78/65/346187865.db2.gz UENLWGLINROWNS-UHFFFAOYSA-N 0 0 184.170 0.628 10 0 ACAERN CC[C@@H]1CN(C(=O)NC)C[C@H]1O 307693646 346187867 /nfs/dbraw/zinc/18/78/67/346187867.db2.gz XPYCNFLAUCWIQI-RNFRBKRXSA-N 0 0 172.228 0.029 10 0 ACAERN CN(C#N)C(=O)COC(F)F 307694664 346188101 /nfs/dbraw/zinc/18/81/01/346188101.db2.gz XQFLUHVIGMVTFY-UHFFFAOYSA-N 0 0 164.111 0.165 10 0 ACAERN CNC(=S)NC1(C(F)F)CC1 307694426 346188125 /nfs/dbraw/zinc/18/81/25/346188125.db2.gz WNIIRCOXEVKWAL-UHFFFAOYSA-N 0 0 180.223 0.878 10 0 ACAERN CONC(=O)/C=C/c1cscn1 307694282 346188476 /nfs/dbraw/zinc/18/84/76/346188476.db2.gz VZVWBHGDYZWMAY-NSCUHMNNSA-N 0 0 184.220 0.834 10 0 ACAERN Cn1cc(C(=O)c2ccsn2)nn1 307694491 346188486 /nfs/dbraw/zinc/18/84/86/346188486.db2.gz WYPXFHOUSSTOAI-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN COCCC(=O)N[C@@H]1C[C@@H]1C 307694953 346188783 /nfs/dbraw/zinc/18/87/83/346188783.db2.gz YPTDJSSVKUSNOT-NKWVEPMBSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@@H]1C[C@@]2(NC(=S)NC2=O)[C@@H]1C 307695290 346188701 /nfs/dbraw/zinc/18/87/01/346188701.db2.gz FJNOBGRYXMFTNQ-OKMMGKLZSA-N 0 0 184.264 0.817 10 0 ACAERN C[C@@H]1C[C@]2(NC(=S)NC2=O)[C@@H]1C 307695288 346188724 /nfs/dbraw/zinc/18/87/24/346188724.db2.gz FJNOBGRYXMFTNQ-LRMHIPNDSA-N 0 0 184.264 0.817 10 0 ACAERN CNC(=S)N[C@@H]1[C@H]2CCC[C@H]21 307695284 346188759 /nfs/dbraw/zinc/18/87/59/346188759.db2.gz JDYIKXSLUYEBPC-ZMONIFLSSA-N 0 0 170.281 0.879 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12NC(=S)NC2=O 307695287 346188770 /nfs/dbraw/zinc/18/87/70/346188770.db2.gz FJNOBGRYXMFTNQ-GLDDHUGJSA-N 0 0 184.264 0.817 10 0 ACAERN Cc1cc(N)cnc1N1CC(O)C1 307695578 346188810 /nfs/dbraw/zinc/18/88/10/346188810.db2.gz JKASFWRVUFRVOY-UHFFFAOYSA-N 0 0 179.223 0.153 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12NC(=S)NC2=O 307695285 346188837 /nfs/dbraw/zinc/18/88/37/346188837.db2.gz FJNOBGRYXMFTNQ-FOHZUACHSA-N 0 0 184.264 0.817 10 0 ACAERN CC(F)(F)C(=O)NC1(CO)CCC1 307695198 346188925 /nfs/dbraw/zinc/18/89/25/346188925.db2.gz ZUPMQZCRRJDQOS-UHFFFAOYSA-N 0 0 193.193 0.673 10 0 ACAERN Cc1ncc([C@H]2OC(N)=NC2=O)s1 307695432 346188941 /nfs/dbraw/zinc/18/89/41/346188941.db2.gz BTYAZDWIBMCYRC-RXMQYKEDSA-N 0 0 197.219 0.364 10 0 ACAERN COCCC(=O)N[C@@H]1C[C@H]1C 307694954 346188995 /nfs/dbraw/zinc/18/89/95/346188995.db2.gz YPTDJSSVKUSNOT-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 ACAERN COCCC(=O)N[C@H]1C[C@H]1C 307694955 346189002 /nfs/dbraw/zinc/18/90/02/346189002.db2.gz YPTDJSSVKUSNOT-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1ccncc1CN(C)C(N)=O 307694828 346189019 /nfs/dbraw/zinc/18/90/19/346189019.db2.gz XZYGIWXNNBQQIW-UHFFFAOYSA-N 0 0 179.223 0.901 10 0 ACAERN COCCC(=O)N[C@H]1C[C@@H]1C 307694952 346189035 /nfs/dbraw/zinc/18/90/35/346189035.db2.gz YPTDJSSVKUSNOT-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1ncc([C@@H]2OC(N)=NC2=O)s1 307695433 346189043 /nfs/dbraw/zinc/18/90/43/346189043.db2.gz BTYAZDWIBMCYRC-YFKPBYRVSA-N 0 0 197.219 0.364 10 0 ACAERN CN1CN(Cc2ccsc2)CC1=O 307694887 346189051 /nfs/dbraw/zinc/18/90/51/346189051.db2.gz YEZHJNBHTVTTQH-UHFFFAOYSA-N 0 0 196.275 0.980 10 0 ACAERN COc1ncc([C@@H]2CNC(=O)C2)s1 307696244 346189283 /nfs/dbraw/zinc/18/92/83/346189283.db2.gz CUTMHFUNGDXFIX-YFKPBYRVSA-N 0 0 198.247 0.755 10 0 ACAERN NC(=O)Oc1cccc(O)c1N 307695942 346189390 /nfs/dbraw/zinc/18/93/90/346189390.db2.gz JRSYRFJYYHMUSB-UHFFFAOYSA-N 0 0 168.152 0.432 10 0 ACAERN CN(C1(C)CCCC1)S(N)(=O)=O 307696597 346189463 /nfs/dbraw/zinc/18/94/63/346189463.db2.gz KPBVYGPGBUYLOS-UHFFFAOYSA-N 0 0 192.284 0.454 10 0 ACAERN COc1ncc([C@H]2CNC(=O)C2)s1 307696243 346189470 /nfs/dbraw/zinc/18/94/70/346189470.db2.gz CUTMHFUNGDXFIX-RXMQYKEDSA-N 0 0 198.247 0.755 10 0 ACAERN O=c1[nH]cc(NC2CC2)c(=O)[nH]1 307696269 346189475 /nfs/dbraw/zinc/18/94/75/346189475.db2.gz CWKZTGQOAINGCD-UHFFFAOYSA-N 0 0 167.168 0.462 10 0 ACAERN CCNC(=O)OCC(C)=O 307695905 346189509 /nfs/dbraw/zinc/18/95/09/346189509.db2.gz JRFWSGZWXQEUAT-UHFFFAOYSA-N 0 0 145.158 0.322 10 0 ACAERN CNC(=S)N1C[C@@H]2CCC[C@@H]21 307696798 346189810 /nfs/dbraw/zinc/18/98/10/346189810.db2.gz LAIIBKWISOZQHT-BQBZGAKWSA-N 0 0 170.281 0.975 10 0 ACAERN CCNC(=S)NC(=O)C1CC1 307697362 346189894 /nfs/dbraw/zinc/18/98/94/346189894.db2.gz LUFRRURTOQCHEV-UHFFFAOYSA-N 0 0 172.253 0.407 10 0 ACAERN CNC(=S)N1C[C@H]2CCC[C@@H]21 307696801 346189901 /nfs/dbraw/zinc/18/99/01/346189901.db2.gz LAIIBKWISOZQHT-RQJHMYQMSA-N 0 0 170.281 0.975 10 0 ACAERN CNC(=S)N1C[C@@H]2CCC[C@H]21 307696799 346189920 /nfs/dbraw/zinc/18/99/20/346189920.db2.gz LAIIBKWISOZQHT-NKWVEPMBSA-N 0 0 170.281 0.975 10 0 ACAERN CC(C)N[C@@]1(C)CCOC1=O 307697439 346189922 /nfs/dbraw/zinc/18/99/22/346189922.db2.gz LXWTVOWJORCMMV-QMMMGPOBSA-N 0 0 157.213 0.690 10 0 ACAERN CNC(=S)N1C[C@H]2CCC[C@H]21 307696800 346189941 /nfs/dbraw/zinc/18/99/41/346189941.db2.gz LAIIBKWISOZQHT-RNFRBKRXSA-N 0 0 170.281 0.975 10 0 ACAERN CSCCNC(=O)N1CCC1 307697245 346190047 /nfs/dbraw/zinc/19/00/47/346190047.db2.gz GEKPFCFXPAQMDN-UHFFFAOYSA-N 0 0 174.269 0.765 10 0 ACAERN O=C1N[C@@H](C(=O)N2CCC2)CS1 307696938 346190049 /nfs/dbraw/zinc/19/00/49/346190049.db2.gz FOOZZXFHANONPM-RXMQYKEDSA-N 0 0 186.236 0.044 10 0 ACAERN O=C1N[C@H](C(=O)N2CCC2)CS1 307696939 346190052 /nfs/dbraw/zinc/19/00/52/346190052.db2.gz FOOZZXFHANONPM-YFKPBYRVSA-N 0 0 186.236 0.044 10 0 ACAERN Cn1cnc(-c2ncn(C)c2N)c1 307696974 346190073 /nfs/dbraw/zinc/19/00/73/346190073.db2.gz FRJSGZVBRDZFGG-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN CC(C)N[C@]1(C)CCOC1=O 307697436 346190117 /nfs/dbraw/zinc/19/01/17/346190117.db2.gz LXWTVOWJORCMMV-MRVPVSSYSA-N 0 0 157.213 0.690 10 0 ACAERN Cn1ncc(N)c1NC(=O)C1(C)CC1 307697040 346190140 /nfs/dbraw/zinc/19/01/40/346190140.db2.gz LFCGLYZOUBIYSC-UHFFFAOYSA-N 0 0 194.238 0.741 10 0 ACAERN O=C1CC=C(NC(=O)C2CCC2)N1 307698418 346190591 /nfs/dbraw/zinc/19/05/91/346190591.db2.gz HXNNLKNCYJCPSJ-UHFFFAOYSA-N 0 0 180.207 0.264 10 0 ACAERN CNC(=O)N1CC(C2CC2)C1 307697742 346190596 /nfs/dbraw/zinc/19/05/96/346190596.db2.gz MGYMMOYAVVSZDE-UHFFFAOYSA-N 0 0 154.213 0.668 10 0 ACAERN FCCNc1ncnc2nc[nH]c12 307698172 346190696 /nfs/dbraw/zinc/19/06/96/346190696.db2.gz HOYYHWHXYDCHLZ-UHFFFAOYSA-N 0 0 181.174 0.734 10 0 ACAERN O=C(Nc1cn[nH]c1)N1CC(F)C1 307698641 346190703 /nfs/dbraw/zinc/19/07/03/346190703.db2.gz IGFUYBNCNJLOBY-UHFFFAOYSA-N 0 0 184.174 0.595 10 0 ACAERN NC(=O)Nc1cnn(CC2CC2)c1 307697920 346190720 /nfs/dbraw/zinc/19/07/20/346190720.db2.gz HIKLCLJWCUDEMN-UHFFFAOYSA-N 0 0 180.211 0.784 10 0 ACAERN NC(=O)c1cncc(NC2CC2)n1 307697498 346190772 /nfs/dbraw/zinc/19/07/72/346190772.db2.gz GMUBOJSSCJIGST-UHFFFAOYSA-N 0 0 178.195 0.150 10 0 ACAERN Cn1nccc1CSCCO 307697445 346190805 /nfs/dbraw/zinc/19/08/05/346190805.db2.gz GJACYOUWMXTQGO-UHFFFAOYSA-N 0 0 172.253 0.646 10 0 ACAERN O=C(Nc1c[nH]cn1)[C@H]1CCCO1 307699158 346191073 /nfs/dbraw/zinc/19/10/73/346191073.db2.gz NZXDQMRXCRBJLQ-ZCFIWIBFSA-N 0 0 181.195 0.527 10 0 ACAERN CC(C)C[C@]1(C)NCC(=O)N1C 307699479 346191268 /nfs/dbraw/zinc/19/12/68/346191268.db2.gz OTGARXKGLBAMPM-SECBINFHSA-N 0 0 170.256 0.810 10 0 ACAERN CC(C)C[C@@]1(C)NCC(=O)N1C 307699480 346191350 /nfs/dbraw/zinc/19/13/50/346191350.db2.gz OTGARXKGLBAMPM-VIFPVBQESA-N 0 0 170.256 0.810 10 0 ACAERN CC(=O)[C@@H]1CCCCN1[S@@](C)=O 307700159 346191591 /nfs/dbraw/zinc/19/15/91/346191591.db2.gz PUOHFDLIZLUVOX-QPUJVOFHSA-N 0 0 189.280 0.723 10 0 ACAERN Nc1ncc(CNc2c[nH]cn2)o1 307700029 346191649 /nfs/dbraw/zinc/19/16/49/346191649.db2.gz LCXTZQRIMOGFAJ-UHFFFAOYSA-N 0 0 179.183 0.592 10 0 ACAERN CC(=O)[C@H]1CCCCN1[S@](C)=O 307700157 346191668 /nfs/dbraw/zinc/19/16/68/346191668.db2.gz PUOHFDLIZLUVOX-PELKAZGASA-N 0 0 189.280 0.723 10 0 ACAERN CC(=O)[C@H]1CCCCN1[S@@](C)=O 307700158 346191697 /nfs/dbraw/zinc/19/16/97/346191697.db2.gz PUOHFDLIZLUVOX-PRHODGIISA-N 0 0 189.280 0.723 10 0 ACAERN O=C1CCNC(=S)N1C1CC1 307700090 346191861 /nfs/dbraw/zinc/19/18/61/346191861.db2.gz LMNZETIEXKQICJ-UHFFFAOYSA-N 0 0 170.237 0.256 10 0 ACAERN CC(=O)[C@@H]1CCCCN1[S@](C)=O 307700160 346191888 /nfs/dbraw/zinc/19/18/88/346191888.db2.gz PUOHFDLIZLUVOX-UFBFGSQYSA-N 0 0 189.280 0.723 10 0 ACAERN COc1ccncc1NC1COC1 307700563 346191906 /nfs/dbraw/zinc/19/19/06/346191906.db2.gz LYNFSQXDYPKXID-UHFFFAOYSA-N 0 0 180.207 0.901 10 0 ACAERN c1ncc(CNc2c[nH]cn2)cn1 307700920 346192241 /nfs/dbraw/zinc/19/22/41/346192241.db2.gz QYNSSWOKWBKTNI-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN CNC(=O)/C=C/c1ccncc1 307701329 346192467 /nfs/dbraw/zinc/19/24/67/346192467.db2.gz ROKRLJJRPQPSGE-NSCUHMNNSA-N 0 0 162.192 0.841 10 0 ACAERN NC(=O)c1c[nH]cc(F)c1=O 307702794 346192810 /nfs/dbraw/zinc/19/28/10/346192810.db2.gz PVOOYLKPRGGNGE-UHFFFAOYSA-N 0 0 156.116 0.025 10 0 ACAERN CON(C)C(=O)Nc1cn[nH]c1 307702775 346192989 /nfs/dbraw/zinc/19/29/89/346192989.db2.gz PUYBCFGWMLTRSG-UHFFFAOYSA-N 0 0 170.172 0.435 10 0 ACAERN Cc1c(N)nnn1Cc1csnn1 307702797 346193088 /nfs/dbraw/zinc/19/30/88/346193088.db2.gz PVZNSMZSPVTYDK-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN CC[C@@H](C)C(=O)NC1=CCC(=O)N1 307703543 346193410 /nfs/dbraw/zinc/19/34/10/346193410.db2.gz VRKRTVIRZUCMRJ-ZCFIWIBFSA-N 0 0 182.223 0.510 10 0 ACAERN CNc1ccn(C[C@H]2CCOC2)n1 307703563 346193463 /nfs/dbraw/zinc/19/34/63/346193463.db2.gz VTGWFQWBTXDYGH-MRVPVSSYSA-N 0 0 181.239 0.961 10 0 ACAERN O=CN[C@@H]1CCCOCC1 307705081 346193908 /nfs/dbraw/zinc/19/39/08/346193908.db2.gz XTKABLHECFEHJK-SSDOTTSWSA-N 0 0 143.186 0.302 10 0 ACAERN COC[C@H]1CC[C@H]1NC(N)=O 307703239 346193494 /nfs/dbraw/zinc/19/34/94/346193494.db2.gz VIUVMYMISFPRDV-PHDIDXHHSA-N 0 0 158.201 0.080 10 0 ACAERN CC[C@H](C)C(=O)NC1=CCC(=O)N1 307703542 346193650 /nfs/dbraw/zinc/19/36/50/346193650.db2.gz VRKRTVIRZUCMRJ-LURJTMIESA-N 0 0 182.223 0.510 10 0 ACAERN CNc1ccn(C[C@@H]2CCOC2)n1 307703564 346193658 /nfs/dbraw/zinc/19/36/58/346193658.db2.gz VTGWFQWBTXDYGH-QMMMGPOBSA-N 0 0 181.239 0.961 10 0 ACAERN NN[C@H](c1ccsn1)C(F)F 307704126 346193972 /nfs/dbraw/zinc/19/39/72/346193972.db2.gz WOYOYGHNLRRHDO-SCSAIBSYSA-N 0 0 179.195 0.913 10 0 ACAERN COC(=O)N[C@H]1C[C@@H](OC)C1 307704995 346194039 /nfs/dbraw/zinc/19/40/39/346194039.db2.gz UPDKFVPOFLOTRY-OLQVQODUSA-N 0 0 159.185 0.520 10 0 ACAERN Cc1nn(C)cc1C(=O)C1(N)CC1 307704118 346194081 /nfs/dbraw/zinc/19/40/81/346194081.db2.gz WNTQAPIARGCWSH-UHFFFAOYSA-N 0 0 179.223 0.403 10 0 ACAERN CNc1ncncc1C(N)=S 307705375 346194158 /nfs/dbraw/zinc/19/41/58/346194158.db2.gz YKFNSBHGVMRDGM-UHFFFAOYSA-N 0 0 168.225 0.153 10 0 ACAERN O=CN[C@H]1CCCOCC1 307705083 346194194 /nfs/dbraw/zinc/19/41/94/346194194.db2.gz XTKABLHECFEHJK-ZETCQYMHSA-N 0 0 143.186 0.302 10 0 ACAERN Cc1ncn(C)c1C(=O)NC1CC1 307704103 346194297 /nfs/dbraw/zinc/19/42/97/346194297.db2.gz WKXMFODQUOYSJF-UHFFFAOYSA-N 0 0 179.223 0.621 10 0 ACAERN NC(=O)c1ncncc1Cl 307705091 346194308 /nfs/dbraw/zinc/19/43/08/346194308.db2.gz XTSNJSPZLBVZDH-UHFFFAOYSA-N 0 0 157.560 0.229 10 0 ACAERN NN[C@@H](c1ccsn1)C(F)F 307704125 346194332 /nfs/dbraw/zinc/19/43/32/346194332.db2.gz WOYOYGHNLRRHDO-BYPYZUCNSA-N 0 0 179.195 0.913 10 0 ACAERN C[C@@H](NN)C(C)(F)F 307706441 346194547 /nfs/dbraw/zinc/19/45/47/346194547.db2.gz ZTPOHJWKGSKDNO-GSVOUGTGSA-N 0 0 124.134 0.493 10 0 ACAERN C[C@H](NN)C(C)(F)F 307706443 346194698 /nfs/dbraw/zinc/19/46/98/346194698.db2.gz ZTPOHJWKGSKDNO-VKHMYHEASA-N 0 0 124.134 0.493 10 0 ACAERN CCc1cnc([C@H]2NCC(=O)N2)s1 307708009 346195148 /nfs/dbraw/zinc/19/51/48/346195148.db2.gz IFLWYSXIWOFZPW-ZETCQYMHSA-N 0 0 197.263 0.424 10 0 ACAERN CN(C)C(=O)[C@@]1(C)CCOC1 307707089 346195155 /nfs/dbraw/zinc/19/51/55/346195155.db2.gz GSHVQAKSTQZKBW-QMMMGPOBSA-N 0 0 157.213 0.501 10 0 ACAERN Cc1ncc(NC(N)=O)cn1 307707973 346195163 /nfs/dbraw/zinc/19/51/63/346195163.db2.gz ICYWOAYBUKVSRE-UHFFFAOYSA-N 0 0 152.157 0.276 10 0 ACAERN CN(C)C(=O)[C@]1(C)CCOC1 307707088 346195166 /nfs/dbraw/zinc/19/51/66/346195166.db2.gz GSHVQAKSTQZKBW-MRVPVSSYSA-N 0 0 157.213 0.501 10 0 ACAERN Cn1ncnc1[C@H](NN)C1(C)CC1 307707816 346195184 /nfs/dbraw/zinc/19/51/84/346195184.db2.gz ZSLLJHHWWHLERK-LURJTMIESA-N 0 0 181.243 0.120 10 0 ACAERN Cn1nnnc1NC[C@H](O)C(C)(C)C 307707439 346195210 /nfs/dbraw/zinc/19/52/10/346195210.db2.gz HKPWUTZLTQCELS-LURJTMIESA-N 0 0 199.258 0.029 10 0 ACAERN OCCSCc1cn[nH]c1 307707288 346195241 /nfs/dbraw/zinc/19/52/41/346195241.db2.gz ZAHHZMYJTJMZOA-UHFFFAOYSA-N 0 0 158.226 0.635 10 0 ACAERN Cc1cc(C(N)=O)c2n[nH]cc2c1 307707129 346195275 /nfs/dbraw/zinc/19/52/75/346195275.db2.gz GWYAKKDGKRNWAP-UHFFFAOYSA-N 0 0 175.191 0.970 10 0 ACAERN CCC[C@H](O)c1ncnn1C 307707208 346195298 /nfs/dbraw/zinc/19/52/98/346195298.db2.gz HAIIYXRTAXHYQO-LURJTMIESA-N 0 0 155.201 0.649 10 0 ACAERN Cc1noc(-c2cnc(N)cn2)n1 307707537 346195314 /nfs/dbraw/zinc/19/53/14/346195314.db2.gz ZLFDDPCPIZNSQG-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN Cn1nnnc1NC[C@@H](O)C(C)(C)C 307707447 346195379 /nfs/dbraw/zinc/19/53/79/346195379.db2.gz HKPWUTZLTQCELS-ZCFIWIBFSA-N 0 0 199.258 0.029 10 0 ACAERN CCc1cnc([C@@H]2NCC(=O)N2)s1 307708008 346195396 /nfs/dbraw/zinc/19/53/96/346195396.db2.gz IFLWYSXIWOFZPW-SSDOTTSWSA-N 0 0 197.263 0.424 10 0 ACAERN CCC[C@@H](O)c1ncnn1C 307707210 346195410 /nfs/dbraw/zinc/19/54/10/346195410.db2.gz HAIIYXRTAXHYQO-ZCFIWIBFSA-N 0 0 155.201 0.649 10 0 ACAERN CNC(=O)Nc1ccc(F)nc1 307707962 346195422 /nfs/dbraw/zinc/19/54/22/346195422.db2.gz IBZPODPBGAPKGG-UHFFFAOYSA-N 0 0 169.159 0.972 10 0 ACAERN CC1(F)CN(C(N)=O)C1 307708007 346195534 /nfs/dbraw/zinc/19/55/34/346195534.db2.gz IFGPXYKDXHOVAT-UHFFFAOYSA-N 0 0 132.138 0.109 10 0 ACAERN Cn1ncnc1[C@@H](NN)C1(C)CC1 307707817 346195549 /nfs/dbraw/zinc/19/55/49/346195549.db2.gz ZSLLJHHWWHLERK-ZCFIWIBFSA-N 0 0 181.243 0.120 10 0 ACAERN CN1C(=O)CN[C@@H]1c1ccco1 307709146 346195769 /nfs/dbraw/zinc/19/57/69/346195769.db2.gz LHSVZCLJDPXTLO-QMMMGPOBSA-N 0 0 166.180 0.340 10 0 ACAERN Cc1cc(N)nc(SC2COC2)n1 307708176 346195572 /nfs/dbraw/zinc/19/55/72/346195572.db2.gz IMKMRFZFBMPLDC-UHFFFAOYSA-N 0 0 197.263 0.858 10 0 ACAERN C[C@H](C(N)=O)n1ccsc1=N 307708636 346195732 /nfs/dbraw/zinc/19/57/32/346195732.db2.gz JOGDFMKRCNGGHW-SCSAIBSYSA-N 0 0 171.225 0.075 10 0 ACAERN C[C@H](C(F)F)N1C(=S)N=NC1N 307735045 346210344 /nfs/dbraw/zinc/21/03/44/346210344.db2.gz PUOZKXANEDSBDF-UWTATZPHSA-N 0 0 194.210 0.975 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12CC(=O)NC2=O 307708457 346195854 /nfs/dbraw/zinc/19/58/54/346195854.db2.gz JCANNNQKJIRYEY-QIOHGKGESA-N 0 0 167.208 0.695 10 0 ACAERN CN1C(=O)CN[C@H]1c1ccco1 307709145 346195879 /nfs/dbraw/zinc/19/58/79/346195879.db2.gz LHSVZCLJDPXTLO-MRVPVSSYSA-N 0 0 166.180 0.340 10 0 ACAERN Cc1nc(C)c(CNC=O)o1 307709131 346195903 /nfs/dbraw/zinc/19/59/03/346195903.db2.gz LGOHKYVAUQUTGA-UHFFFAOYSA-N 0 0 154.169 0.537 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12CC(=O)NC2=O 307708455 346195906 /nfs/dbraw/zinc/19/59/06/346195906.db2.gz JCANNNQKJIRYEY-JHEQGTHGSA-N 0 0 167.208 0.695 10 0 ACAERN CNC(=O)/C=C/c1cnn(C)c1C 307709233 346195915 /nfs/dbraw/zinc/19/59/15/346195915.db2.gz LNLAKUCQYYJIOZ-SNAWJCMRSA-N 0 0 179.223 0.488 10 0 ACAERN COc1ncc(C(N)=S)s1 307708613 346195933 /nfs/dbraw/zinc/19/59/33/346195933.db2.gz JJZMAVZCFRTEHZ-UHFFFAOYSA-N 0 0 174.250 0.786 10 0 ACAERN CC(C)=CC(=O)NN1CN=NC1=S 307708303 346195945 /nfs/dbraw/zinc/19/59/45/346195945.db2.gz IVAYQHPUIMWYQE-UHFFFAOYSA-N 0 0 198.251 0.603 10 0 ACAERN CC(F)(F)CNC1COC1 307709240 346195968 /nfs/dbraw/zinc/19/59/68/346195968.db2.gz LOKVGWLOODELMX-UHFFFAOYSA-N 0 0 151.156 0.630 10 0 ACAERN C[C@@H]1C[C@@]2(CC(=O)NC2=O)[C@@H]1C 307708454 346196021 /nfs/dbraw/zinc/19/60/21/346196021.db2.gz JCANNNQKJIRYEY-HCVRKRLWSA-N 0 0 167.208 0.695 10 0 ACAERN Cc1n[nH]nc1C(=O)N1CCSC1 307708732 346196029 /nfs/dbraw/zinc/19/60/29/346196029.db2.gz JZUWJCSEPYVYQA-UHFFFAOYSA-N 0 0 198.251 0.260 10 0 ACAERN Cc1nn(CC(=O)C2CC2)c(=O)s1 307708658 346196087 /nfs/dbraw/zinc/19/60/87/346196087.db2.gz JQKIFUKSZYYKJI-UHFFFAOYSA-N 0 0 198.247 0.592 10 0 ACAERN C[C@@H]1C[C@]2(CC(=O)NC2=O)[C@@H]1C 307708456 346196123 /nfs/dbraw/zinc/19/61/23/346196123.db2.gz JCANNNQKJIRYEY-KCRUCZTKSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H](C(N)=O)n1ccsc1=N 307708635 346196128 /nfs/dbraw/zinc/19/61/28/346196128.db2.gz JOGDFMKRCNGGHW-BYPYZUCNSA-N 0 0 171.225 0.075 10 0 ACAERN Cc1nnc(N[C@H]2CCO[C@@H]2C)o1 307709971 346196404 /nfs/dbraw/zinc/19/64/04/346196404.db2.gz OANDBGQNLGKNIH-VDTYLAMSSA-N 0 0 183.211 0.967 10 0 ACAERN COC(=S)S[C@@H]1CCNC1=O 307709330 346196412 /nfs/dbraw/zinc/19/64/12/346196412.db2.gz LVTSVKATFMDDFJ-SCSAIBSYSA-N 0 0 191.277 0.539 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1CC[C@H](O)C1 307709426 346196426 /nfs/dbraw/zinc/19/64/26/346196426.db2.gz MEKPTFNZVFSMER-RYPBNFRJSA-N 0 0 183.251 0.672 10 0 ACAERN COC(=S)S[C@H]1CCNC1=O 307709329 346196440 /nfs/dbraw/zinc/19/64/40/346196440.db2.gz LVTSVKATFMDDFJ-BYPYZUCNSA-N 0 0 191.277 0.539 10 0 ACAERN Cc1nnc(N[C@H]2CCO[C@H]2C)o1 307709970 346196469 /nfs/dbraw/zinc/19/64/69/346196469.db2.gz OANDBGQNLGKNIH-FSPLSTOPSA-N 0 0 183.211 0.967 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1CC[C@@H](O)C1 307709424 346196478 /nfs/dbraw/zinc/19/64/78/346196478.db2.gz MEKPTFNZVFSMER-BZNPZCIMSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1(C)COC1 307709572 346196536 /nfs/dbraw/zinc/19/65/36/346196536.db2.gz MUSWHUAEYJNFTM-BQBZGAKWSA-N 0 0 169.224 0.548 10 0 ACAERN CCn1ccc(=O)c(NC(N)=O)c1 307709548 346196550 /nfs/dbraw/zinc/19/65/50/346196550.db2.gz MTHKIBCYLOZAKX-UHFFFAOYSA-N 0 0 181.195 0.359 10 0 ACAERN Cc1nnc(N[C@@H]2CCO[C@H]2C)o1 307709969 346196600 /nfs/dbraw/zinc/19/66/00/346196600.db2.gz OANDBGQNLGKNIH-CAHLUQPWSA-N 0 0 183.211 0.967 10 0 ACAERN CC1(C)OCC[C@@]12COCC(=O)N2 307709497 346196608 /nfs/dbraw/zinc/19/66/08/346196608.db2.gz MNVKMXWLSYYANY-SECBINFHSA-N 0 0 185.223 0.071 10 0 ACAERN Cc1ncc(NC(N)=O)s1 307709370 346196609 /nfs/dbraw/zinc/19/66/09/346196609.db2.gz MAGOJNBWTVUHCV-UHFFFAOYSA-N 0 0 157.198 0.942 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CC[C@H](O)C1 307709425 346196621 /nfs/dbraw/zinc/19/66/21/346196621.db2.gz MEKPTFNZVFSMER-LURQLKTLSA-N 0 0 183.251 0.672 10 0 ACAERN CC1(C)OCC[C@]12COCC(=O)N2 307709498 346196684 /nfs/dbraw/zinc/19/66/84/346196684.db2.gz MNVKMXWLSYYANY-VIFPVBQESA-N 0 0 185.223 0.071 10 0 ACAERN CC(C)N1C(=O)C2(CC2)NC1=S 307709293 346196691 /nfs/dbraw/zinc/19/66/91/346196691.db2.gz LUJSTYSGQGXRPM-UHFFFAOYSA-N 0 0 184.264 0.644 10 0 ACAERN Cn1ncnc1[C@@H](O)C(F)F 307710962 346197170 /nfs/dbraw/zinc/19/71/70/346197170.db2.gz RMBURZLXULQOFK-VKHMYHEASA-N 0 0 163.127 0.114 10 0 ACAERN Cn1ncnc1[C@H](O)C(F)F 307710961 346197214 /nfs/dbraw/zinc/19/72/14/346197214.db2.gz RMBURZLXULQOFK-GSVOUGTGSA-N 0 0 163.127 0.114 10 0 ACAERN CNC(=O)N1CCc2ncccc21 307710994 346197253 /nfs/dbraw/zinc/19/72/53/346197253.db2.gz RPUYICXUYYDMCP-UHFFFAOYSA-N 0 0 177.207 0.784 10 0 ACAERN CCN(C=O)[C@@H]1CCOC1 307711586 346197360 /nfs/dbraw/zinc/19/73/60/346197360.db2.gz UQGAMWJTWVUWMB-SSDOTTSWSA-N 0 0 143.186 0.254 10 0 ACAERN OC1(C2CCCC2)COCCOC1 307711054 346197373 /nfs/dbraw/zinc/19/73/73/346197373.db2.gz RWZRTAJBUCYEDI-UHFFFAOYSA-N 0 0 186.251 0.955 10 0 ACAERN CCN(C=O)[C@H]1CCOC1 307711587 346197440 /nfs/dbraw/zinc/19/74/40/346197440.db2.gz UQGAMWJTWVUWMB-ZETCQYMHSA-N 0 0 143.186 0.254 10 0 ACAERN CC(C)(C)C(=O)C(=O)N1CC1 307712019 346197687 /nfs/dbraw/zinc/19/76/87/346197687.db2.gz VWBVQCLSYWNGGX-UHFFFAOYSA-N 0 0 155.197 0.444 10 0 ACAERN CC(C)(C)[C@H](O)CNC(N)=O 307712330 346197737 /nfs/dbraw/zinc/19/77/37/346197737.db2.gz WSDJHCIBXYGEQW-RXMQYKEDSA-N 0 0 160.217 0.062 10 0 ACAERN Cc1n[nH]c2c1NC(C)(C)NC2=O 307712245 346197798 /nfs/dbraw/zinc/19/77/98/346197798.db2.gz WKOMAYHAWAPHNJ-UHFFFAOYSA-N 0 0 180.211 0.610 10 0 ACAERN CC(C)(C)[C@@H](O)CNC(N)=O 307712331 346197880 /nfs/dbraw/zinc/19/78/80/346197880.db2.gz WSDJHCIBXYGEQW-YFKPBYRVSA-N 0 0 160.217 0.062 10 0 ACAERN O=C1CN[C@@H](c2ccsc2)C(=O)N1 307712618 346198263 /nfs/dbraw/zinc/19/82/63/346198263.db2.gz XOGHEZFWFAQZLA-ZETCQYMHSA-N 0 0 196.231 0.035 10 0 ACAERN CNC(=O)C[C@H](C)Nc1cnn(C)c1 307713294 346198301 /nfs/dbraw/zinc/19/83/01/346198301.db2.gz BOJZFIQEXOJXMF-ZETCQYMHSA-N 0 0 196.254 0.357 10 0 ACAERN CNC(=O)C[C@@H](C)Nc1cnn(C)c1 307713292 346198317 /nfs/dbraw/zinc/19/83/17/346198317.db2.gz BOJZFIQEXOJXMF-SSDOTTSWSA-N 0 0 196.254 0.357 10 0 ACAERN CC(C)C[C@@]1(C)NC(=O)CN1C 307712985 346198364 /nfs/dbraw/zinc/19/83/64/346198364.db2.gz ZBUBRNANKXJWJZ-VIFPVBQESA-N 0 0 170.256 0.810 10 0 ACAERN COC(C)(C)[C@H](O)c1cn(C)cn1 307713041 346198397 /nfs/dbraw/zinc/19/83/97/346198397.db2.gz ZGXBYPAQJNMSIZ-MRVPVSSYSA-N 0 0 184.239 0.879 10 0 ACAERN Cn1cc([C@H](O)c2ccc[nH]2)cn1 307713139 346198404 /nfs/dbraw/zinc/19/84/04/346198404.db2.gz ZKJWNQOYRTZTAX-VIFPVBQESA-N 0 0 177.207 0.830 10 0 ACAERN O=C1CN[C@H](c2ccsc2)C(=O)N1 307712617 346198409 /nfs/dbraw/zinc/19/84/09/346198409.db2.gz XOGHEZFWFAQZLA-SSDOTTSWSA-N 0 0 196.231 0.035 10 0 ACAERN Cn1ncc([C@@H]2CCC(=O)C2)n1 307712635 346198421 /nfs/dbraw/zinc/19/84/21/346198421.db2.gz XQMUVMPONVJVLR-ZCFIWIBFSA-N 0 0 165.196 0.652 10 0 ACAERN COC(C)(C)[C@@H](O)c1cn(C)cn1 307713042 346198431 /nfs/dbraw/zinc/19/84/31/346198431.db2.gz ZGXBYPAQJNMSIZ-QMMMGPOBSA-N 0 0 184.239 0.879 10 0 ACAERN Cn1ncc([C@H]2CCC(=O)C2)n1 307712634 346198458 /nfs/dbraw/zinc/19/84/58/346198458.db2.gz XQMUVMPONVJVLR-LURJTMIESA-N 0 0 165.196 0.652 10 0 ACAERN CNC(=O)c1n[nH]c(C)c1F 307712728 346198460 /nfs/dbraw/zinc/19/84/60/346198460.db2.gz XWZZRKBASSHNJQ-UHFFFAOYSA-N 0 0 157.148 0.217 10 0 ACAERN CNC(=O)Nc1ccc(OC)cn1 307713071 346198513 /nfs/dbraw/zinc/19/85/13/346198513.db2.gz ZJSFXLJKUFCIQI-UHFFFAOYSA-N 0 0 181.195 0.842 10 0 ACAERN CC(C)C[C@]1(C)NC(=O)CN1C 307712984 346198540 /nfs/dbraw/zinc/19/85/40/346198540.db2.gz ZBUBRNANKXJWJZ-SECBINFHSA-N 0 0 170.256 0.810 10 0 ACAERN CNC(=O)c1ccc(C)c(CO)c1 307712885 346198549 /nfs/dbraw/zinc/19/85/49/346198549.db2.gz YQFZLDMRXJLLFA-UHFFFAOYSA-N 0 0 179.219 0.847 10 0 ACAERN C[N@@H+]1CC[C@H](Cn2ccsc2=O)C1 307713435 346198730 /nfs/dbraw/zinc/19/87/30/346198730.db2.gz BTLMBEWQUJXNCZ-QMMMGPOBSA-N 0 0 198.291 0.862 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)C=O 307714367 346198765 /nfs/dbraw/zinc/19/87/65/346198765.db2.gz DZJIOHCZKIZRJY-RFZPGFLSSA-N 0 0 112.128 0.410 10 0 ACAERN CCN(C)C(=O)[C@H]1CCC[C@@H]1O 307713864 346198791 /nfs/dbraw/zinc/19/87/91/346198791.db2.gz CLFFNNHDNHRGHI-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@H]1C[C@H]1C(=O)C=O 307714366 346198811 /nfs/dbraw/zinc/19/88/11/346198811.db2.gz DZJIOHCZKIZRJY-CRCLSJGQSA-N 0 0 112.128 0.410 10 0 ACAERN NC(=O)c1c[nH]cc(Cl)c1=O 307714144 346198827 /nfs/dbraw/zinc/19/88/27/346198827.db2.gz CZOFBYODDYDELR-UHFFFAOYSA-N 0 0 172.571 0.540 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)C=O 307714368 346198864 /nfs/dbraw/zinc/19/88/64/346198864.db2.gz DZJIOHCZKIZRJY-UHNVWZDZSA-N 0 0 112.128 0.410 10 0 ACAERN CCN(C)C(=O)[C@@H]1CCC[C@@H]1O 307713863 346198893 /nfs/dbraw/zinc/19/88/93/346198893.db2.gz CLFFNNHDNHRGHI-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN C[N@@H+]1CC[C@@H](Cn2ccsc2=O)C1 307713434 346198911 /nfs/dbraw/zinc/19/89/11/346198911.db2.gz BTLMBEWQUJXNCZ-MRVPVSSYSA-N 0 0 198.291 0.862 10 0 ACAERN CCN(OC)C(=O)COC 307714162 346198937 /nfs/dbraw/zinc/19/89/37/346198937.db2.gz DARCOYPXHZWPHN-UHFFFAOYSA-N 0 0 147.174 0.043 10 0 ACAERN CCN(C)C(=O)[C@@H]1CCC[C@H]1O 307713861 346198964 /nfs/dbraw/zinc/19/89/64/346198964.db2.gz CLFFNNHDNHRGHI-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN COc1cc(CNC=O)sn1 307714452 346198969 /nfs/dbraw/zinc/19/89/69/346198969.db2.gz FIPNTYHJQOLYNC-UHFFFAOYSA-N 0 0 172.209 0.398 10 0 ACAERN CCN(C)C(=O)[C@H]1CCC[C@H]1O 307713862 346198980 /nfs/dbraw/zinc/19/89/80/346198980.db2.gz CLFFNNHDNHRGHI-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)C=O 307714369 346198984 /nfs/dbraw/zinc/19/89/84/346198984.db2.gz DZJIOHCZKIZRJY-WHFBIAKZSA-N 0 0 112.128 0.410 10 0 ACAERN C[C@@H](C(=O)NC(N)=O)C(C)(C)C 307715148 346199127 /nfs/dbraw/zinc/19/91/27/346199127.db2.gz HAAFJGFHQVXWIK-YFKPBYRVSA-N 0 0 172.228 0.864 10 0 ACAERN C[C@H](C(=O)NC(N)=O)C(C)(C)C 307715147 346199136 /nfs/dbraw/zinc/19/91/36/346199136.db2.gz HAAFJGFHQVXWIK-RXMQYKEDSA-N 0 0 172.228 0.864 10 0 ACAERN CC1(C)C[C@]2(CNC(=O)CO2)CO1 307715280 346199277 /nfs/dbraw/zinc/19/92/77/346199277.db2.gz HCQFTVXHDLOQCK-VIFPVBQESA-N 0 0 185.223 0.071 10 0 ACAERN O=C1C[C@H]([C@@H]2CC[C@@H]3C[C@@H]32)C(=O)N1 307715215 346199280 /nfs/dbraw/zinc/19/92/80/346199280.db2.gz FQGXEZYRCTUZTF-OOJXKGFFSA-N 0 0 179.219 0.695 10 0 ACAERN O=C1C[C@H]([C@@H]2CC[C@H]3C[C@H]32)C(=O)N1 307715214 346199322 /nfs/dbraw/zinc/19/93/22/346199322.db2.gz FQGXEZYRCTUZTF-LXGUWJNJSA-N 0 0 179.219 0.695 10 0 ACAERN CC1(C)C[C@@]2(CNC(=O)CO2)CO1 307715279 346199451 /nfs/dbraw/zinc/19/94/51/346199451.db2.gz HCQFTVXHDLOQCK-SECBINFHSA-N 0 0 185.223 0.071 10 0 ACAERN c1nnc(NCc2cn[nH]n2)s1 307715555 346199587 /nfs/dbraw/zinc/19/95/87/346199587.db2.gz HZQRCMFCDBCIPQ-UHFFFAOYSA-N 0 0 182.212 0.268 10 0 ACAERN Cn1ncnc1[C@H](O)[C@@H]1CCCO1 307715718 346199596 /nfs/dbraw/zinc/19/95/96/346199596.db2.gz IPKHUHBXOJMZJA-NKWVEPMBSA-N 0 0 183.211 0.028 10 0 ACAERN C[S@](=O)n1ncc2ccc(N)cc21 307715504 346199650 /nfs/dbraw/zinc/19/96/50/346199650.db2.gz HSTDVNNNCMCYRI-ZDUSSCGKSA-N 0 0 195.247 0.760 10 0 ACAERN Cn1ncnc1[C@H](O)[C@H]1CCCO1 307715719 346199653 /nfs/dbraw/zinc/19/96/53/346199653.db2.gz IPKHUHBXOJMZJA-RNFRBKRXSA-N 0 0 183.211 0.028 10 0 ACAERN CNC(=O)c1cnc(N(C)C)o1 307716373 346199686 /nfs/dbraw/zinc/19/96/86/346199686.db2.gz HULRFOZFJYNHQI-UHFFFAOYSA-N 0 0 169.184 0.100 10 0 ACAERN CNC(=O)C[C@](C)(O)C(F)(F)F 307716361 346199689 /nfs/dbraw/zinc/19/96/89/346199689.db2.gz HUFYXRQXTGNBIZ-YFKPBYRVSA-N 0 0 185.145 0.436 10 0 ACAERN C[C@@H](O)c1nc(-c2cn[nH]c2)n[nH]1 307715501 346199691 /nfs/dbraw/zinc/19/96/91/346199691.db2.gz HSOCHQJNJNGZJE-SCSAIBSYSA-N 0 0 179.183 0.248 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cnsn1 307715524 346199707 /nfs/dbraw/zinc/19/97/07/346199707.db2.gz GFSJPHSNSSYKDY-WHFBIAKZSA-N 0 0 183.236 0.676 10 0 ACAERN C[C@H](O)c1nc(-c2cn[nH]c2)n[nH]1 307715499 346199718 /nfs/dbraw/zinc/19/97/18/346199718.db2.gz HSOCHQJNJNGZJE-BYPYZUCNSA-N 0 0 179.183 0.248 10 0 ACAERN Cn1cc(-c2csc(N)n2)nn1 307715654 346199751 /nfs/dbraw/zinc/19/97/51/346199751.db2.gz IJSNTOKBYOQDCV-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CC(C)(O)CCNc1cnc(N)cn1 307716133 346199754 /nfs/dbraw/zinc/19/97/54/346199754.db2.gz HDPVETSCOQSXIU-UHFFFAOYSA-N 0 0 196.254 0.632 10 0 ACAERN N[C@@H](c1ccncn1)c1ccc[nH]1 307715836 346199787 /nfs/dbraw/zinc/19/97/87/346199787.db2.gz IYPQJEMWDGWABB-SECBINFHSA-N 0 0 174.207 0.853 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cnsn1 307715511 346199847 /nfs/dbraw/zinc/19/98/47/346199847.db2.gz GFSJPHSNSSYKDY-CRCLSJGQSA-N 0 0 183.236 0.676 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cnsn1 307715519 346199872 /nfs/dbraw/zinc/19/98/72/346199872.db2.gz GFSJPHSNSSYKDY-UHNVWZDZSA-N 0 0 183.236 0.676 10 0 ACAERN CNC(=O)C[C@@](C)(O)C(F)(F)F 307716360 346199900 /nfs/dbraw/zinc/19/99/00/346199900.db2.gz HUFYXRQXTGNBIZ-RXMQYKEDSA-N 0 0 185.145 0.436 10 0 ACAERN C[S@@](=O)n1ncc2ccc(N)cc21 307715503 346199928 /nfs/dbraw/zinc/19/99/28/346199928.db2.gz HSTDVNNNCMCYRI-CYBMUJFWSA-N 0 0 195.247 0.760 10 0 ACAERN Cn1ncnc1[C@@H](O)[C@@H]1CCCO1 307715717 346199935 /nfs/dbraw/zinc/19/99/35/346199935.db2.gz IPKHUHBXOJMZJA-BQBZGAKWSA-N 0 0 183.211 0.028 10 0 ACAERN N[C@H](c1ccncn1)c1ccc[nH]1 307715837 346199948 /nfs/dbraw/zinc/19/99/48/346199948.db2.gz IYPQJEMWDGWABB-VIFPVBQESA-N 0 0 174.207 0.853 10 0 ACAERN NC(=O)[C@H]1CCCOCC1 307717073 346200173 /nfs/dbraw/zinc/20/01/73/346200173.db2.gz IYSKOKFSHCRNOL-LURJTMIESA-N 0 0 143.186 0.288 10 0 ACAERN O=C(c1ccns1)[C@H]1COCCN1 307717304 346200232 /nfs/dbraw/zinc/20/02/32/346200232.db2.gz JFNJKZVCWOPOBG-ZCFIWIBFSA-N 0 0 198.247 0.314 10 0 ACAERN CC(C)(C)NC(=O)c1cc(N)on1 307717306 346200259 /nfs/dbraw/zinc/20/02/59/346200259.db2.gz JFSIUTSGBSOVFT-UHFFFAOYSA-N 0 0 183.211 0.785 10 0 ACAERN NC(=O)[C@@H]1CCCOCC1 307717074 346200278 /nfs/dbraw/zinc/20/02/78/346200278.db2.gz IYSKOKFSHCRNOL-ZCFIWIBFSA-N 0 0 143.186 0.288 10 0 ACAERN COC1CC(n2cnc(N)n2)C1 307716742 346200336 /nfs/dbraw/zinc/20/03/36/346200336.db2.gz LGLRMRFAIPKIDQ-UHFFFAOYSA-N 0 0 168.200 0.210 10 0 ACAERN [NH3+]Cc1nnc(CC2CCC2)[nH]1 307717135 346200348 /nfs/dbraw/zinc/20/03/48/346200348.db2.gz MCSGXAVOCICTTO-UHFFFAOYSA-N 0 0 166.228 0.606 10 0 ACAERN CC1(C)C[C@]2(CNC(=O)O2)CO1 307716791 346200355 /nfs/dbraw/zinc/20/03/55/346200355.db2.gz LLCBUIGIUGLLIY-QMMMGPOBSA-N 0 0 171.196 0.664 10 0 ACAERN O=C(c1ccns1)[C@@H]1COCCN1 307717303 346200387 /nfs/dbraw/zinc/20/03/87/346200387.db2.gz JFNJKZVCWOPOBG-LURJTMIESA-N 0 0 198.247 0.314 10 0 ACAERN C[C@@H](O)CCN1CCC(=O)C1 307718710 346200618 /nfs/dbraw/zinc/20/06/18/346200618.db2.gz PSZBAKUEVAARQW-SSDOTTSWSA-N 0 0 157.213 0.032 10 0 ACAERN Cc1nc(S[C@H](C)CO)n[nH]1 307718473 346200673 /nfs/dbraw/zinc/20/06/73/346200673.db2.gz LIAPWZRCZOGOFT-SCSAIBSYSA-N 0 0 173.241 0.586 10 0 ACAERN C[C@H]1C=C[C@@H](O)C[C@H]1CO 307718578 346200711 /nfs/dbraw/zinc/20/07/11/346200711.db2.gz LQWWCTQMEBVAAP-BIIVOSGPSA-N 0 0 142.198 0.552 10 0 ACAERN NC(=O)NCC1=CCOCC1 307718404 346200796 /nfs/dbraw/zinc/20/07/96/346200796.db2.gz PCECSGKULXTOKA-UHFFFAOYSA-N 0 0 156.185 0.001 10 0 ACAERN OCCSCCn1cncn1 307851225 346230129 /nfs/dbraw/zinc/23/01/29/346230129.db2.gz BLEHSYVXHYPGRH-UHFFFAOYSA-N 0 0 173.241 0.004 10 0 ACAERN O=C1NCCN1Cc1cnns1 307719686 346201306 /nfs/dbraw/zinc/20/13/06/346201306.db2.gz SCCMMPYZPYOJTC-UHFFFAOYSA-N 0 0 184.224 0.063 10 0 ACAERN Cn1ncc([C@@H](O)c2ccc[nH]2)c1N 307719277 346201370 /nfs/dbraw/zinc/20/13/70/346201370.db2.gz RCDUICYJQKJZOH-MRVPVSSYSA-N 0 0 192.222 0.412 10 0 ACAERN CN(c1ccn(C)n1)[C@H]1CCOC1 307719099 346201412 /nfs/dbraw/zinc/20/14/12/346201412.db2.gz MLPWRJSCSHFVMI-QMMMGPOBSA-N 0 0 181.239 0.645 10 0 ACAERN Cn1ncc([C@H](O)c2ccc[nH]2)c1N 307719278 346201462 /nfs/dbraw/zinc/20/14/62/346201462.db2.gz RCDUICYJQKJZOH-QMMMGPOBSA-N 0 0 192.222 0.412 10 0 ACAERN CCNNC(=S)NC1CC1 307719556 346201543 /nfs/dbraw/zinc/20/15/43/346201543.db2.gz NEMQCQVXZMRLQN-UHFFFAOYSA-N 0 0 159.258 0.137 10 0 ACAERN CN(c1ccn(C)n1)[C@@H]1CCOC1 307719098 346201562 /nfs/dbraw/zinc/20/15/62/346201562.db2.gz MLPWRJSCSHFVMI-MRVPVSSYSA-N 0 0 181.239 0.645 10 0 ACAERN COc1cncnc1N1CC(C)(O)C1 307719625 346201627 /nfs/dbraw/zinc/20/16/27/346201627.db2.gz NMWLRBNURWXMLW-UHFFFAOYSA-N 0 0 195.222 0.056 10 0 ACAERN Cc1cn([S@@](=O)C(C)C)nc1N 307720192 346201821 /nfs/dbraw/zinc/20/18/21/346201821.db2.gz TVAOTLCWZLZBPU-LBPRGKRZSA-N 0 0 187.268 0.694 10 0 ACAERN C[C@H]([NH3+])C1(CC(=O)[O-])CSC1 307720974 346201895 /nfs/dbraw/zinc/20/18/95/346201895.db2.gz VHHWJAJIZGCKCZ-YFKPBYRVSA-N 0 0 175.253 0.542 10 0 ACAERN Cn1ncnc1-c1cn[nH]c(=S)c1 307720659 346202001 /nfs/dbraw/zinc/20/20/01/346202001.db2.gz UQTYQZJHDBHLPH-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN C[C@@H]([NH3+])C1(CC(=O)[O-])CSC1 307720973 346202049 /nfs/dbraw/zinc/20/20/49/346202049.db2.gz VHHWJAJIZGCKCZ-RXMQYKEDSA-N 0 0 175.253 0.542 10 0 ACAERN Cc1cn([S@](=O)C(C)C)nc1N 307720191 346202121 /nfs/dbraw/zinc/20/21/21/346202121.db2.gz TVAOTLCWZLZBPU-GFCCVEGCSA-N 0 0 187.268 0.694 10 0 ACAERN CCNC(=O)[C@H]1CC[C@H](O)C1 307721485 346202554 /nfs/dbraw/zinc/20/25/54/346202554.db2.gz QQIGXORBZQVGSI-BQBZGAKWSA-N 0 0 157.213 0.284 10 0 ACAERN C[C@H](c1csnn1)n1cc[nH]c1=O 307721801 346202456 /nfs/dbraw/zinc/20/24/56/346202456.db2.gz XCKDBFGQSBRJTL-RXMQYKEDSA-N 0 0 196.235 0.637 10 0 ACAERN CCNC(=O)[C@@H]1CC[C@H](O)C1 307721487 346202477 /nfs/dbraw/zinc/20/24/77/346202477.db2.gz QQIGXORBZQVGSI-RQJHMYQMSA-N 0 0 157.213 0.284 10 0 ACAERN Nc1nnc(N2CCC3(CC3)C2)o1 307721418 346202481 /nfs/dbraw/zinc/20/24/81/346202481.db2.gz WQKJHKLIZHFRRO-UHFFFAOYSA-N 0 0 180.211 0.642 10 0 ACAERN NC(=O)N1C[C@H]2C[C@H](O)CC[C@H]2C1 307721163 346202572 /nfs/dbraw/zinc/20/25/72/346202572.db2.gz VTFVKRBPENYHQK-XLPZGREQSA-N 0 0 184.239 0.158 10 0 ACAERN NC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 307721160 346202634 /nfs/dbraw/zinc/20/26/34/346202634.db2.gz VTFVKRBPENYHQK-BIIVOSGPSA-N 0 0 184.239 0.158 10 0 ACAERN CCNC(=O)[C@H]1CC[C@@H](O)C1 307721486 346202646 /nfs/dbraw/zinc/20/26/46/346202646.db2.gz QQIGXORBZQVGSI-NKWVEPMBSA-N 0 0 157.213 0.284 10 0 ACAERN NC(=O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1 307721162 346202655 /nfs/dbraw/zinc/20/26/55/346202655.db2.gz VTFVKRBPENYHQK-RNJXMRFFSA-N 0 0 184.239 0.158 10 0 ACAERN NC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 307721161 346202661 /nfs/dbraw/zinc/20/26/61/346202661.db2.gz VTFVKRBPENYHQK-FXQIFTODSA-N 0 0 184.239 0.158 10 0 ACAERN COCc1cc(NC(N)=O)ncn1 307721653 346202690 /nfs/dbraw/zinc/20/26/90/346202690.db2.gz QXXWVNUHLSXYTM-UHFFFAOYSA-N 0 0 182.183 0.114 10 0 ACAERN Cc1nc([C@@]2(C)NCC(=O)N2)cs1 307721452 346202694 /nfs/dbraw/zinc/20/26/94/346202694.db2.gz QMNHIEHAEAYLEG-QMMMGPOBSA-N 0 0 197.263 0.344 10 0 ACAERN COc1cc([C@H]2CNC(=O)C2)sn1 307721147 346202701 /nfs/dbraw/zinc/20/27/01/346202701.db2.gz VQTNRZWFTAJVMM-RXMQYKEDSA-N 0 0 198.247 0.755 10 0 ACAERN COc1cc([C@@H]2CNC(=O)C2)sn1 307721148 346202717 /nfs/dbraw/zinc/20/27/17/346202717.db2.gz VQTNRZWFTAJVMM-YFKPBYRVSA-N 0 0 198.247 0.755 10 0 ACAERN CC(=O)c1cnc(CC(N)=O)s1 307721325 346202744 /nfs/dbraw/zinc/20/27/44/346202744.db2.gz VYFATNWSMXSGHX-UHFFFAOYSA-N 0 0 184.220 0.374 10 0 ACAERN Cc1nc([C@]2(C)NCC(=O)N2)cs1 307721451 346202776 /nfs/dbraw/zinc/20/27/76/346202776.db2.gz QMNHIEHAEAYLEG-MRVPVSSYSA-N 0 0 197.263 0.344 10 0 ACAERN C[C@@H](c1csnn1)n1cc[nH]c1=O 307721802 346202798 /nfs/dbraw/zinc/20/27/98/346202798.db2.gz XCKDBFGQSBRJTL-YFKPBYRVSA-N 0 0 196.235 0.637 10 0 ACAERN NN[C@@H](c1ccc[nH]1)[C@@H]1CCCOC1 307722550 346202881 /nfs/dbraw/zinc/20/28/81/346202881.db2.gz YSYBMRSDSDHADD-PSASIEDQSA-N 0 0 195.266 0.946 10 0 ACAERN CC(C)NC(=O)NC1CN(C)C1 307722223 346202889 /nfs/dbraw/zinc/20/28/89/346202889.db2.gz RXQNZWOALMGWJK-UHFFFAOYSA-N 0 0 171.244 0.008 10 0 ACAERN NN[C@@H](c1ccc[nH]1)[C@H]1CCCOC1 307722552 346202912 /nfs/dbraw/zinc/20/29/12/346202912.db2.gz YSYBMRSDSDHADD-WCBMZHEXSA-N 0 0 195.266 0.946 10 0 ACAERN O=C(NC1CC1)C1=CCC1 307722183 346202958 /nfs/dbraw/zinc/20/29/58/346202958.db2.gz RSECCNKCBZEVSB-UHFFFAOYSA-N 0 0 137.182 0.985 10 0 ACAERN CC(C)=C(F)C(=O)NCCO 307722096 346203059 /nfs/dbraw/zinc/20/30/59/346203059.db2.gz XTLJSQGTLAVFFE-UHFFFAOYSA-N 0 0 161.176 0.358 10 0 ACAERN Cc1nn(C)c(N)c1-c1cnn(C)n1 307722025 346203121 /nfs/dbraw/zinc/20/31/21/346203121.db2.gz ROJXGXSHZNIWEI-UHFFFAOYSA-N 0 0 192.226 0.106 10 0 ACAERN C[N@@H+]1CC[C@H](NC(=O)C2(C)CC2)C1 307722239 346203125 /nfs/dbraw/zinc/20/31/25/346203125.db2.gz RZQRIMHGYQFYDN-QMMMGPOBSA-N 0 0 182.267 0.607 10 0 ACAERN NN[C@H](c1ccc[nH]1)[C@H]1CCCOC1 307722553 346203224 /nfs/dbraw/zinc/20/32/24/346203224.db2.gz YSYBMRSDSDHADD-WPRPVWTQSA-N 0 0 195.266 0.946 10 0 ACAERN C[N@@H+]1CC[C@@H](NC(=O)C2(C)CC2)C1 307722238 346203266 /nfs/dbraw/zinc/20/32/66/346203266.db2.gz RZQRIMHGYQFYDN-MRVPVSSYSA-N 0 0 182.267 0.607 10 0 ACAERN NN[C@H](c1ccc[nH]1)[C@@H]1CCCOC1 307722551 346203273 /nfs/dbraw/zinc/20/32/73/346203273.db2.gz YSYBMRSDSDHADD-SCZZXKLOSA-N 0 0 195.266 0.946 10 0 ACAERN C[C@H](O)[C@H](C)[C@@H]1COC(C)(C)C1=O 307723861 346203519 /nfs/dbraw/zinc/20/35/19/346203519.db2.gz WMIJJLMNYFHVBR-FXQIFTODSA-N 0 0 186.251 0.997 10 0 ACAERN C[C@H](O)[C@@H](C)[C@@H]1COC(C)(C)C1=O 307723860 346203547 /nfs/dbraw/zinc/20/35/47/346203547.db2.gz WMIJJLMNYFHVBR-CSMHCCOUSA-N 0 0 186.251 0.997 10 0 ACAERN CC(=O)Nc1ccc2c[nH]nc2n1 307723617 346203578 /nfs/dbraw/zinc/20/35/78/346203578.db2.gz VSCMXIVXXORENH-UHFFFAOYSA-N 0 0 176.179 0.916 10 0 ACAERN NC1(C(=O)c2ccsn2)CC1 307723483 346203586 /nfs/dbraw/zinc/20/35/86/346203586.db2.gz VDAYMLPXKYZIBH-UHFFFAOYSA-N 0 0 168.221 0.817 10 0 ACAERN C[C@H](O)[C@H](C)[C@H]1COC(C)(C)C1=O 307723859 346203624 /nfs/dbraw/zinc/20/36/24/346203624.db2.gz WMIJJLMNYFHVBR-BIIVOSGPSA-N 0 0 186.251 0.997 10 0 ACAERN O=C(c1ccc(F)nc1)N1CC1 307723397 346203635 /nfs/dbraw/zinc/20/36/35/346203635.db2.gz UXSMEKQJYLHBLO-UHFFFAOYSA-N 0 0 166.155 0.677 10 0 ACAERN C[C@H](O)[C@@H](C)[C@H]1COC(C)(C)C1=O 307723862 346203688 /nfs/dbraw/zinc/20/36/88/346203688.db2.gz WMIJJLMNYFHVBR-GJMOJQLCSA-N 0 0 186.251 0.997 10 0 ACAERN Cc1nnc(-c2nnc(N)s2)n1C 307722941 346203707 /nfs/dbraw/zinc/20/37/07/346203707.db2.gz ZOBOSCHNDBBSDX-UHFFFAOYSA-N 0 0 196.239 0.224 10 0 ACAERN Cc1nc(Cn2cc(CO)nn2)co1 307722895 346203714 /nfs/dbraw/zinc/20/37/14/346203714.db2.gz SZYXKHMJDFQPKV-UHFFFAOYSA-N 0 0 194.194 0.115 10 0 ACAERN C[C@H]1C[C@@H](C)[N@@H+]1C[C@H]1CCC(=O)N1 307724297 346203933 /nfs/dbraw/zinc/20/39/33/346203933.db2.gz XVPORUVFBPJWCL-HRDYMLBCSA-N 0 0 182.267 0.748 10 0 ACAERN O=c1[n-]c(Sc2cccnn2)n[nH]1 307724216 346204040 /nfs/dbraw/zinc/20/40/40/346204040.db2.gz XOQOBUNNZSIALF-UHFFFAOYSA-N 0 0 195.207 0.452 10 0 ACAERN Fc1ccc(OC2COC2)cn1 307724040 346204076 /nfs/dbraw/zinc/20/40/76/346204076.db2.gz XALVHQAAAZHLJV-UHFFFAOYSA-N 0 0 169.155 0.998 10 0 ACAERN CC(=O)N[C@@H](C)c1ccon1 307724083 346204100 /nfs/dbraw/zinc/20/41/00/346204100.db2.gz XFMSAAYBQCTTEO-YFKPBYRVSA-N 0 0 154.169 0.872 10 0 ACAERN CC(=O)N[C@H](C)c1ccon1 307724082 346204132 /nfs/dbraw/zinc/20/41/32/346204132.db2.gz XFMSAAYBQCTTEO-RXMQYKEDSA-N 0 0 154.169 0.872 10 0 ACAERN CNC(=O)N1[C@H](C)C[C@H]1C 307724675 346204144 /nfs/dbraw/zinc/20/41/44/346204144.db2.gz ZCVCAUXABJHPER-PHDIDXHHSA-N 0 0 142.202 0.809 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1CC[N@H+](C)C1 307724464 346204148 /nfs/dbraw/zinc/20/41/48/346204148.db2.gz YGQJCRHKNPJEJN-YIZRAAEISA-N 0 0 182.267 0.463 10 0 ACAERN Cn1ncnc1CNc1ncns1 307724178 346204156 /nfs/dbraw/zinc/20/41/56/346204156.db2.gz XJMBUVLMUGWXNO-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN CNC(=O)N1[C@@H](C)C[C@@H]1C 307724676 346204162 /nfs/dbraw/zinc/20/41/62/346204162.db2.gz ZCVCAUXABJHPER-WDSKDSINSA-N 0 0 142.202 0.809 10 0 ACAERN Cc1ccc(C(=O)N(C)C#N)cn1 307724116 346204222 /nfs/dbraw/zinc/20/42/22/346204222.db2.gz XIOFVQBNFWCKNV-UHFFFAOYSA-N 0 0 175.191 0.943 10 0 ACAERN C[C@H]1C[C@@H](C)[N@@H+]1C[C@@H]1CCC(=O)N1 307724299 346204227 /nfs/dbraw/zinc/20/42/27/346204227.db2.gz XVPORUVFBPJWCL-YIZRAAEISA-N 0 0 182.267 0.748 10 0 ACAERN CC(C)CNC(=O)[C@H]1CCO1 307724321 346204235 /nfs/dbraw/zinc/20/42/35/346204235.db2.gz XXXDBMZFAFUJRT-SSDOTTSWSA-N 0 0 157.213 0.548 10 0 ACAERN CCN(C1CCC1)S(N)(=O)=O 307724090 346204240 /nfs/dbraw/zinc/20/42/40/346204240.db2.gz XGHHWWGGFVTRDQ-UHFFFAOYSA-N 0 0 178.257 0.064 10 0 ACAERN CC(C)CNC(=O)[C@@H]1CCO1 307724322 346204244 /nfs/dbraw/zinc/20/42/44/346204244.db2.gz XXXDBMZFAFUJRT-ZETCQYMHSA-N 0 0 157.213 0.548 10 0 ACAERN Cc1nnc(-c2nc[nH]n2)o1 307724197 346204258 /nfs/dbraw/zinc/20/42/58/346204258.db2.gz XLLQLOJXFGDLTR-UHFFFAOYSA-N 0 0 151.129 0.163 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CC[N@H+](C)C1 307724463 346204287 /nfs/dbraw/zinc/20/42/87/346204287.db2.gz YGQJCRHKNPJEJN-CIUDSAMLSA-N 0 0 182.267 0.463 10 0 ACAERN O=C1C[C@H]2CCCC[C@H]2N1CCO 307725234 346204471 /nfs/dbraw/zinc/20/44/71/346204471.db2.gz BMEHBJOWCSTPTR-RKDXNWHRSA-N 0 0 183.251 0.770 10 0 ACAERN COC[C@H](C)C(=O)NC1CC1 307725108 346204627 /nfs/dbraw/zinc/20/46/27/346204627.db2.gz BHEZBLFPPGUWPT-LURJTMIESA-N 0 0 157.213 0.548 10 0 ACAERN CNC(=O)N(C)[C@H]1C[C@@H](OC)C1 307724816 346204640 /nfs/dbraw/zinc/20/46/40/346204640.db2.gz ZOXIWHQURFVWTI-KNVOCYPGSA-N 0 0 172.228 0.435 10 0 ACAERN COC(=O)C[C@@](C)(O)C1CC1 307725136 346204645 /nfs/dbraw/zinc/20/46/45/346204645.db2.gz BIZHAJTYCXLOAL-MRVPVSSYSA-N 0 0 158.197 0.711 10 0 ACAERN O=C1C[C@@H]2CCCC[C@H]2N1CCO 307725211 346204653 /nfs/dbraw/zinc/20/46/53/346204653.db2.gz BMEHBJOWCSTPTR-DTWKUNHWSA-N 0 0 183.251 0.770 10 0 ACAERN COC(=O)C[C@](C)(O)C1CC1 307725139 346204669 /nfs/dbraw/zinc/20/46/69/346204669.db2.gz BIZHAJTYCXLOAL-QMMMGPOBSA-N 0 0 158.197 0.711 10 0 ACAERN O=C1C[C@@H]2CCCC[C@@H]2N1CCO 307725223 346204685 /nfs/dbraw/zinc/20/46/85/346204685.db2.gz BMEHBJOWCSTPTR-IUCAKERBSA-N 0 0 183.251 0.770 10 0 ACAERN C[C@H](CO)S[C@H]1CCCNC1=O 307724890 346204701 /nfs/dbraw/zinc/20/47/01/346204701.db2.gz ZWJVBZPHCUKNCE-RQJHMYQMSA-N 0 0 189.280 0.379 10 0 ACAERN O=C1C[C@H]2CCCC[C@@H]2N1CCO 307725198 346204730 /nfs/dbraw/zinc/20/47/30/346204730.db2.gz BMEHBJOWCSTPTR-BDAKNGLRSA-N 0 0 183.251 0.770 10 0 ACAERN COC[C@@H](C)C(=O)NC1CC1 307725109 346204731 /nfs/dbraw/zinc/20/47/31/346204731.db2.gz BHEZBLFPPGUWPT-ZCFIWIBFSA-N 0 0 157.213 0.548 10 0 ACAERN C[C@H](CO)S[C@@H]1CCCNC1=O 307724889 346204786 /nfs/dbraw/zinc/20/47/86/346204786.db2.gz ZWJVBZPHCUKNCE-RNFRBKRXSA-N 0 0 189.280 0.379 10 0 ACAERN NC(=S)CN1C(=O)C2CCC1CC2 307726019 346204944 /nfs/dbraw/zinc/20/49/44/346204944.db2.gz CMZZUTIUQBBEAM-UHFFFAOYSA-N 0 0 198.291 0.674 10 0 ACAERN CN(Cc1cnns1)C(N)=O 307725745 346204958 /nfs/dbraw/zinc/20/49/58/346204958.db2.gz CGBPAYKKAKFOEF-UHFFFAOYSA-N 0 0 172.213 0.049 10 0 ACAERN [NH3+][C@H](CC(F)F)c1nnc[nH]1 307726334 346204977 /nfs/dbraw/zinc/20/49/77/346204977.db2.gz CTOZHVYCWNFKTD-GSVOUGTGSA-N 0 0 162.143 0.460 10 0 ACAERN [NH3+][C@@H](CC(F)F)c1nnc[nH]1 307726335 346205224 /nfs/dbraw/zinc/20/52/24/346205224.db2.gz CTOZHVYCWNFKTD-VKHMYHEASA-N 0 0 162.143 0.460 10 0 ACAERN CN(C)C(=O)N1CC(=O)CC1(C)C 307725687 346205239 /nfs/dbraw/zinc/20/52/39/346205239.db2.gz BIPWRTGAKAOLNM-UHFFFAOYSA-N 0 0 184.239 0.721 10 0 ACAERN CCNC(=O)N[C@H](C)C(C)(C)O 307726201 346205281 /nfs/dbraw/zinc/20/52/81/346205281.db2.gz BWPXRLPIYIZAGA-ZCFIWIBFSA-N 0 0 174.244 0.465 10 0 ACAERN Cn1nncc1CSCCO 307727481 346205667 /nfs/dbraw/zinc/20/56/67/346205667.db2.gz FQNIHVMIUHESSE-UHFFFAOYSA-N 0 0 173.241 0.041 10 0 ACAERN Cc1nn(CC[C@H](C)O)c(=O)s1 307726907 346205672 /nfs/dbraw/zinc/20/56/72/346205672.db2.gz CQYNYXAOWUCXMD-YFKPBYRVSA-N 0 0 188.252 0.384 10 0 ACAERN Cn1ncc([C@@H](O)c2ccccn2)n1 307727272 346205827 /nfs/dbraw/zinc/20/58/27/346205827.db2.gz DBYPEKUJXKKHDL-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ncc([C@H](O)c2ccccn2)n1 307727270 346205905 /nfs/dbraw/zinc/20/59/05/346205905.db2.gz DBYPEKUJXKKHDL-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN CCNC(=S)NNC(C)(C)C 307728291 346206028 /nfs/dbraw/zinc/20/60/28/346206028.db2.gz FBDZUCAEWXKPDC-UHFFFAOYSA-N 0 0 175.301 0.774 10 0 ACAERN CC[C@H](O)C(=O)Nc1c[nH]nc1C 307728361 346206051 /nfs/dbraw/zinc/20/60/51/346206051.db2.gz FEJSEDRMHMLWQZ-ZETCQYMHSA-N 0 0 183.211 0.428 10 0 ACAERN ONc1ccc(Cl)nn1 307728400 346206103 /nfs/dbraw/zinc/20/61/03/346206103.db2.gz GFJFZPMGCKUMDM-UHFFFAOYSA-N 0 0 145.549 0.931 10 0 ACAERN CC[C@@H](O)C(=O)Nc1c[nH]nc1C 307728359 346206139 /nfs/dbraw/zinc/20/61/39/346206139.db2.gz FEJSEDRMHMLWQZ-SSDOTTSWSA-N 0 0 183.211 0.428 10 0 ACAERN O=CNCC(F)(F)Br 307727931 346206214 /nfs/dbraw/zinc/20/62/14/346206214.db2.gz FNPNFWMMICQZKS-UHFFFAOYSA-N 0 0 187.971 0.720 10 0 ACAERN Cn1cnc(C2=NNC(=N)CC2)c1 307727890 346206245 /nfs/dbraw/zinc/20/62/45/346206245.db2.gz DRMWVXUQXDLAFM-UHFFFAOYSA-N 0 0 177.211 0.275 10 0 ACAERN CCc1c(NC(N)=O)cnn1C 307728231 346206303 /nfs/dbraw/zinc/20/63/03/346206303.db2.gz DYBRKDYTJMWQNW-UHFFFAOYSA-N 0 0 168.200 0.473 10 0 ACAERN CN[C@@H](C(N)=O)c1cnc(C)s1 307727772 346206326 /nfs/dbraw/zinc/20/63/26/346206326.db2.gz FLYURJCWJSHBTH-ZCFIWIBFSA-N 0 0 185.252 0.197 10 0 ACAERN CN[C@H](C(N)=O)c1cnc(C)s1 307727769 346206450 /nfs/dbraw/zinc/20/64/50/346206450.db2.gz FLYURJCWJSHBTH-LURJTMIESA-N 0 0 185.252 0.197 10 0 ACAERN COC[C@@H]1CCN(c2ncc[nH]2)C1 307729509 346206788 /nfs/dbraw/zinc/20/67/88/346206788.db2.gz HERIWHIADPOFNZ-MRVPVSSYSA-N 0 0 181.239 0.882 10 0 ACAERN Cc1cc(=O)[nH]c(-n2cccn2)n1 307729462 346206854 /nfs/dbraw/zinc/20/68/54/346206854.db2.gz HDIUQDYMTCJGSO-UHFFFAOYSA-N 0 0 176.179 0.676 10 0 ACAERN Cn1ncc(C(=O)[C@@H](N)C(C)(C)C)n1 307728472 346206979 /nfs/dbraw/zinc/20/69/79/346206979.db2.gz HNBKDTCKKPSDRO-MRVPVSSYSA-N 0 0 196.254 0.371 10 0 ACAERN CC(C)N(C)c1ncnc(N)n1 307728457 346207031 /nfs/dbraw/zinc/20/70/31/346207031.db2.gz HJTUCCYAUQBGKB-UHFFFAOYSA-N 0 0 167.216 0.298 10 0 ACAERN Cn1ncc(C(=O)[C@H](N)C(C)(C)C)n1 307728473 346207077 /nfs/dbraw/zinc/20/70/77/346207077.db2.gz HNBKDTCKKPSDRO-QMMMGPOBSA-N 0 0 196.254 0.371 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCC[C@@H]1O 307730243 346207309 /nfs/dbraw/zinc/20/73/09/346207309.db2.gz GUWYMGVRTPSKNQ-HXFLIBJXSA-N 0 0 183.251 0.672 10 0 ACAERN COC(=O)[C@@H](O)[C@@]1(C)CCCS1 307730409 346207314 /nfs/dbraw/zinc/20/73/14/346207314.db2.gz KOCRCLWGHPXJHA-HTRCEHHLSA-N 0 0 190.264 0.806 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCC[C@H]1O 307730248 346207449 /nfs/dbraw/zinc/20/74/49/346207449.db2.gz GUWYMGVRTPSKNQ-RYPBNFRJSA-N 0 0 183.251 0.672 10 0 ACAERN COC(=O)[C@@H](O)[C@]1(C)CCCS1 307730411 346207521 /nfs/dbraw/zinc/20/75/21/346207521.db2.gz KOCRCLWGHPXJHA-SVRRBLITSA-N 0 0 190.264 0.806 10 0 ACAERN COC(=O)[C@H](O)[C@]1(C)CCCS1 307730412 346207545 /nfs/dbraw/zinc/20/75/45/346207545.db2.gz KOCRCLWGHPXJHA-XPUUQOCRSA-N 0 0 190.264 0.806 10 0 ACAERN COC(=O)[C@H](O)[C@@]1(C)CCCS1 307730410 346207595 /nfs/dbraw/zinc/20/75/95/346207595.db2.gz KOCRCLWGHPXJHA-POYBYMJQSA-N 0 0 190.264 0.806 10 0 ACAERN CCC1(Nc2n[nH]c(N)n2)CC1 307730480 346207598 /nfs/dbraw/zinc/20/75/98/346207598.db2.gz IEOWJOZSIHBHRO-UHFFFAOYSA-N 0 0 167.216 0.741 10 0 ACAERN Cn1ncnc1-c1cncc(O)c1 307729633 346207615 /nfs/dbraw/zinc/20/76/15/346207615.db2.gz GDLQILDVQGKQJK-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cn1ccc(N2CCCN2)cc1=O 307729630 346207641 /nfs/dbraw/zinc/20/76/41/346207641.db2.gz JHGSRDLWKBSXNI-UHFFFAOYSA-N 0 0 179.223 0.100 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCC[C@@H]1O 307730251 346207705 /nfs/dbraw/zinc/20/77/05/346207705.db2.gz GUWYMGVRTPSKNQ-XGEHTFHBSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCC[C@H]1O 307730245 346207714 /nfs/dbraw/zinc/20/77/14/346207714.db2.gz GUWYMGVRTPSKNQ-LURQLKTLSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@H]1OC[C@H](O)O[C@H]1C 307730777 346208045 /nfs/dbraw/zinc/20/80/45/346208045.db2.gz ISDVQPLEKUDGIV-HCWXCVPCSA-N 0 0 132.159 0.129 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1O 307731142 346208242 /nfs/dbraw/zinc/20/82/42/346208242.db2.gz JJLIEBLIOYXXKB-MAUMQABQSA-N 0 0 183.251 0.672 10 0 ACAERN CCN(CC)c1cnnn1C 307731126 346208248 /nfs/dbraw/zinc/20/82/48/346208248.db2.gz JIRUGBPGAZJEEY-UHFFFAOYSA-N 0 0 154.217 0.661 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@H]1O 307731146 346208256 /nfs/dbraw/zinc/20/82/56/346208256.db2.gz JJLIEBLIOYXXKB-XSPKLOCKSA-N 0 0 183.251 0.672 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)[C@@H](C)N1 307731807 346208645 /nfs/dbraw/zinc/20/86/45/346208645.db2.gz KNUICYZVMOFSEA-HTRCEHHLSA-N 0 0 156.229 0.467 10 0 ACAERN COC[C@@](C)(O)C1=COCC1 307731830 346208718 /nfs/dbraw/zinc/20/87/18/346208718.db2.gz KPNVYQGTCYKVBH-MRVPVSSYSA-N 0 0 158.197 0.688 10 0 ACAERN CC(C)[C@]1(C)NC(=O)[C@@H](C)N1 307731809 346208736 /nfs/dbraw/zinc/20/87/36/346208736.db2.gz KNUICYZVMOFSEA-SVRRBLITSA-N 0 0 156.229 0.467 10 0 ACAERN CC(C)[C@]1(C)NC(=O)[C@H](C)N1 307731810 346208768 /nfs/dbraw/zinc/20/87/68/346208768.db2.gz KNUICYZVMOFSEA-XPUUQOCRSA-N 0 0 156.229 0.467 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)[C@H](C)N1 307731808 346208771 /nfs/dbraw/zinc/20/87/71/346208771.db2.gz KNUICYZVMOFSEA-POYBYMJQSA-N 0 0 156.229 0.467 10 0 ACAERN Cn1cnc(C2(O)CCC2)c1 307731468 346208813 /nfs/dbraw/zinc/20/88/13/346208813.db2.gz MXECVHFNSCCOQC-UHFFFAOYSA-N 0 0 152.197 0.792 10 0 ACAERN COC[C@](C)(O)C1=COCC1 307731831 346208833 /nfs/dbraw/zinc/20/88/33/346208833.db2.gz KPNVYQGTCYKVBH-QMMMGPOBSA-N 0 0 158.197 0.688 10 0 ACAERN CC=CCNc1n[nH]c(N)n1 307732747 346209124 /nfs/dbraw/zinc/20/91/24/346209124.db2.gz MBPQFCSKYLWHMR-NSCUHMNNSA-N 0 0 153.189 0.375 10 0 ACAERN O=C([O-])/C=C/[NH+]1CCC1 307732684 346209153 /nfs/dbraw/zinc/20/91/53/346209153.db2.gz QJHKATZOSRAYRV-GORDUTHDSA-N 0 0 127.143 0.290 10 0 ACAERN Nc1nc(N2CCC3(CC3)C2)n[nH]1 307732653 346209332 /nfs/dbraw/zinc/20/93/32/346209332.db2.gz QDUQLGCNBDZHLS-UHFFFAOYSA-N 0 0 179.227 0.377 10 0 ACAERN C[C@@H](NC(=S)NN)C(C)(F)F 307732156 346209399 /nfs/dbraw/zinc/20/93/99/346209399.db2.gz LCHZBRVWNOASHL-GSVOUGTGSA-N 0 0 183.227 0.368 10 0 ACAERN C[C@H](NC(=S)NN)C(C)(F)F 307732255 346209485 /nfs/dbraw/zinc/20/94/85/346209485.db2.gz LCHZBRVWNOASHL-VKHMYHEASA-N 0 0 183.227 0.368 10 0 ACAERN Cc1nnsc1Cn1cc(N)nn1 307732985 346209955 /nfs/dbraw/zinc/20/99/55/346209955.db2.gz QXYDUHJGNDAMNP-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN Cn1cc(CNc2cc[nH]n2)cn1 307733448 346209995 /nfs/dbraw/zinc/20/99/95/346209995.db2.gz RVROPDOBWBHABD-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN O=C1NCCN1Cc1cnsn1 307733935 346210042 /nfs/dbraw/zinc/21/00/42/346210042.db2.gz UEZATNIKDDWQFI-UHFFFAOYSA-N 0 0 184.224 0.063 10 0 ACAERN COCCS[C@@H]1CCNC1=O 307735433 346210328 /nfs/dbraw/zinc/21/03/28/346210328.db2.gz XVCZDEJTZDFBBD-ZCFIWIBFSA-N 0 0 175.253 0.255 10 0 ACAERN Cn1ccnc1C(=O)NCCF 307735425 346210334 /nfs/dbraw/zinc/21/03/34/346210334.db2.gz XUZQOGWVZDLKLH-UHFFFAOYSA-N 0 0 171.175 0.119 10 0 ACAERN CNC(=O)NC[C@H](O)C(C)(C)C 307734705 346210335 /nfs/dbraw/zinc/21/03/35/346210335.db2.gz PIMCDSWMGQAMPB-LURJTMIESA-N 0 0 174.244 0.322 10 0 ACAERN COCCS[C@H]1CCNC1=O 307735432 346210386 /nfs/dbraw/zinc/21/03/86/346210386.db2.gz XVCZDEJTZDFBBD-LURJTMIESA-N 0 0 175.253 0.255 10 0 ACAERN Nc1ncnc(N2CCC2)c1Cl 307734559 346210430 /nfs/dbraw/zinc/21/04/30/346210430.db2.gz VQQXKQFFZOFGDR-UHFFFAOYSA-N 0 0 184.630 0.922 10 0 ACAERN CCC1(n2nnnc2N)CC1 307735489 346210475 /nfs/dbraw/zinc/21/04/75/346210475.db2.gz QOBZZFGNDYSZDR-UHFFFAOYSA-N 0 0 153.189 0.154 10 0 ACAERN C[C@@H](C(F)F)N1C(=S)N=NC1N 307735043 346210510 /nfs/dbraw/zinc/21/05/10/346210510.db2.gz PUOZKXANEDSBDF-REOHCLBHSA-N 0 0 194.210 0.975 10 0 ACAERN CNC(=O)NC[C@@H](O)C(C)(C)C 307734706 346210512 /nfs/dbraw/zinc/21/05/12/346210512.db2.gz PIMCDSWMGQAMPB-ZCFIWIBFSA-N 0 0 174.244 0.322 10 0 ACAERN CNc1nn2c(=O)ccnc2s1 307734693 346210528 /nfs/dbraw/zinc/21/05/28/346210528.db2.gz PHASTILJAAZYDP-UHFFFAOYSA-N 0 0 182.208 0.193 10 0 ACAERN CN1CC(Nc2cccc(F)n2)C1 307735069 346210652 /nfs/dbraw/zinc/21/06/52/346210652.db2.gz PVWGQAGVESYWMA-UHFFFAOYSA-N 0 0 181.214 0.947 10 0 ACAERN C[C@H]1NC(=O)C[C@@H]1c1cn(C)cn1 307735875 346211000 /nfs/dbraw/zinc/21/10/00/346211000.db2.gz YRVHZTIMHSHQOJ-RQJHMYQMSA-N 0 0 179.223 0.412 10 0 ACAERN C[C@H](N1CC(=O)CC1=O)C(F)(F)F 307737389 346211727 /nfs/dbraw/zinc/21/17/27/346211727.db2.gz UQQKIFCBZRGHRO-BYPYZUCNSA-N 0 0 195.140 0.739 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H]2CC[C@H]2C)C1=O 307736655 346210895 /nfs/dbraw/zinc/21/08/95/346210895.db2.gz SLNUJODWHBFMFO-XGEHTFHBSA-N 0 0 182.267 0.951 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@@H]2CC[C@@H]2C)C1=O 307736656 346210907 /nfs/dbraw/zinc/21/09/07/346210907.db2.gz SLNUJODWHBFMFO-XSPKLOCKSA-N 0 0 182.267 0.951 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1cn(C)cn1 307735858 346210926 /nfs/dbraw/zinc/21/09/26/346210926.db2.gz YRVHZTIMHSHQOJ-BQBZGAKWSA-N 0 0 179.223 0.412 10 0 ACAERN CCCN(O)C(=O)NC 307735522 346210930 /nfs/dbraw/zinc/21/09/30/346210930.db2.gz XWKXGIOEKLZDOM-UHFFFAOYSA-N 0 0 132.163 0.427 10 0 ACAERN COc1cc(N)ccc1OC(N)=O 307736581 346210937 /nfs/dbraw/zinc/21/09/37/346210937.db2.gz SEIHVGFUZXRADQ-UHFFFAOYSA-N 0 0 182.179 0.735 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1cccnc1 307735770 346210939 /nfs/dbraw/zinc/21/09/39/346210939.db2.gz YPAXDZSOINDGKH-APPZFPTMSA-N 0 0 176.219 0.931 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H]2CC[C@@H]2C)C1=O 307736652 346210960 /nfs/dbraw/zinc/21/09/60/346210960.db2.gz SLNUJODWHBFMFO-JBDRJPRFSA-N 0 0 182.267 0.951 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1cccnc1 307735771 346210976 /nfs/dbraw/zinc/21/09/76/346210976.db2.gz YPAXDZSOINDGKH-CBAPKCEASA-N 0 0 176.219 0.931 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1cccnc1 307735773 346210979 /nfs/dbraw/zinc/21/09/79/346210979.db2.gz YPAXDZSOINDGKH-VXNVDRBHSA-N 0 0 176.219 0.931 10 0 ACAERN Cn1cc(CNc2ncns2)nn1 307736301 346210984 /nfs/dbraw/zinc/21/09/84/346210984.db2.gz ZUGFWBANILCMOU-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN Nc1nccc(CN2CCC2)n1 307736126 346211035 /nfs/dbraw/zinc/21/10/35/346211035.db2.gz ZHMVOLNFNDPFGO-UHFFFAOYSA-N 0 0 164.212 0.265 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@@H]2CC[C@H]2C)C1=O 307736653 346211102 /nfs/dbraw/zinc/21/11/02/346211102.db2.gz SLNUJODWHBFMFO-RYPBNFRJSA-N 0 0 182.267 0.951 10 0 ACAERN NNc1ccc(C(=O)N2CCC2)nc1 307736077 346211127 /nfs/dbraw/zinc/21/11/27/346211127.db2.gz YYHKUOCGZSKDGO-UHFFFAOYSA-N 0 0 192.222 0.213 10 0 ACAERN C[C@H]1NC(=O)C[C@H]1c1cn(C)cn1 307735874 346211132 /nfs/dbraw/zinc/21/11/32/346211132.db2.gz YRVHZTIMHSHQOJ-RNFRBKRXSA-N 0 0 179.223 0.412 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1cn(C)cn1 307735869 346211147 /nfs/dbraw/zinc/21/11/47/346211147.db2.gz YRVHZTIMHSHQOJ-NKWVEPMBSA-N 0 0 179.223 0.412 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1cccnc1 307735772 346211155 /nfs/dbraw/zinc/21/11/55/346211155.db2.gz YPAXDZSOINDGKH-IONNQARKSA-N 0 0 176.219 0.931 10 0 ACAERN Nc1nccnc1N1CC2(CCO2)C1 307737003 346211590 /nfs/dbraw/zinc/21/15/90/346211590.db2.gz TXDCLXSGBRZQBG-UHFFFAOYSA-N 0 0 192.222 0.038 10 0 ACAERN Cc1nn(C)c(Cl)c1CC(N)=O 307738058 346211638 /nfs/dbraw/zinc/21/16/38/346211638.db2.gz VZPCPYGOJUIOJQ-UHFFFAOYSA-N 0 0 187.630 0.410 10 0 ACAERN C[C@@H](N1CC(=O)CC1=O)C(F)(F)F 307737391 346211646 /nfs/dbraw/zinc/21/16/46/346211646.db2.gz UQQKIFCBZRGHRO-SCSAIBSYSA-N 0 0 195.140 0.739 10 0 ACAERN COC1(CNN)CCC1 307737633 346211680 /nfs/dbraw/zinc/21/16/80/346211680.db2.gz VGDUOXQWJSJKCW-UHFFFAOYSA-N 0 0 130.191 0.019 10 0 ACAERN CNC(=O)NC1(C(F)F)CC1 307739069 346212136 /nfs/dbraw/zinc/21/21/36/346212136.db2.gz YCSKQQVDZTZELL-UHFFFAOYSA-N 0 0 164.155 0.713 10 0 ACAERN C[C@@H]1NCN([C@@H](C)C(F)F)C1=O 307738338 346212285 /nfs/dbraw/zinc/21/22/85/346212285.db2.gz WNGJDNYIXJPDNT-WHFBIAKZSA-N 0 0 178.182 0.418 10 0 ACAERN CC(=O)NC1=NC(=O)CN1C 307739144 346212212 /nfs/dbraw/zinc/21/22/12/346212212.db2.gz YGQMPRZTTKJMEN-UHFFFAOYSA-N 0 0 155.157 0.084 10 0 ACAERN C[C@H]1NCN([C@H](C)C(F)F)C1=O 307738336 346212309 /nfs/dbraw/zinc/21/23/09/346212309.db2.gz WNGJDNYIXJPDNT-RFZPGFLSSA-N 0 0 178.182 0.418 10 0 ACAERN Cn1cnnc1C(=O)c1cccnc1 307738950 346212325 /nfs/dbraw/zinc/21/23/25/346212325.db2.gz XUFJBKYTQWHIDS-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN C[C@@H]1NCN([C@H](C)C(F)F)C1=O 307738335 346212329 /nfs/dbraw/zinc/21/23/29/346212329.db2.gz WNGJDNYIXJPDNT-CRCLSJGQSA-N 0 0 178.182 0.418 10 0 ACAERN COC1CN(c2ncc[nH]2)C1 307739282 346212336 /nfs/dbraw/zinc/21/23/36/346212336.db2.gz YMUHHXVNXZZQSC-UHFFFAOYSA-N 0 0 153.185 0.245 10 0 ACAERN C[C@@H](C(F)F)N1CN[C@H](C)C1=O 307738337 346212340 /nfs/dbraw/zinc/21/23/40/346212340.db2.gz WNGJDNYIXJPDNT-UHNVWZDZSA-N 0 0 178.182 0.418 10 0 ACAERN O=C([O-])C[N@@H+]1C[C@@H]2CCCC[C@H]21 307740667 346212456 /nfs/dbraw/zinc/21/24/56/346212456.db2.gz HXMUFZYWWWVMHI-JGVFFNPUSA-N 0 0 169.224 0.945 10 0 ACAERN CC(C)(C)C[C@@]1(C)NC(=N)NC1=O 307739454 346212477 /nfs/dbraw/zinc/21/24/77/346212477.db2.gz YWTMZSZSLUKTDT-SECBINFHSA-N 0 0 183.255 0.626 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1c[nH]cn1 307740475 346212487 /nfs/dbraw/zinc/21/24/87/346212487.db2.gz HPGSRIWLBPAWAO-BQBZGAKWSA-N 0 0 167.212 0.999 10 0 ACAERN CC(C)C1(N2CC(=O)CC2=O)CC1 307739486 346212539 /nfs/dbraw/zinc/21/25/39/346212539.db2.gz ZAMHHKMNDLNHNZ-UHFFFAOYSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1c[nH]cn1 307740479 346212578 /nfs/dbraw/zinc/21/25/78/346212578.db2.gz HPGSRIWLBPAWAO-RNFRBKRXSA-N 0 0 167.212 0.999 10 0 ACAERN CN(C)Cc1csc(=NN)[nH]1 307740457 346212676 /nfs/dbraw/zinc/21/26/76/346212676.db2.gz HNKISUAFSPUZIK-UHFFFAOYSA-N 0 0 172.257 0.490 10 0 ACAERN O=C([O-])C[N@@H+]1C[C@H]2CCCC[C@@H]21 307740669 346212683 /nfs/dbraw/zinc/21/26/83/346212683.db2.gz HXMUFZYWWWVMHI-SFYZADRCSA-N 0 0 169.224 0.945 10 0 ACAERN CCNC(=O)[C@H]1CSCCS1 307740227 346212708 /nfs/dbraw/zinc/21/27/08/346212708.db2.gz HCJMWKMHBIXYAE-ZCFIWIBFSA-N 0 0 191.321 0.971 10 0 ACAERN OCc1nnc(NC2CCC2)s1 307740474 346212754 /nfs/dbraw/zinc/21/27/54/346212754.db2.gz HPEFKAFIDNZJAI-UHFFFAOYSA-N 0 0 185.252 0.995 10 0 ACAERN C[C@@H]1OCC[C@H]1Nc1c[nH]cn1 307740477 346212762 /nfs/dbraw/zinc/21/27/62/346212762.db2.gz HPGSRIWLBPAWAO-NKWVEPMBSA-N 0 0 167.212 0.999 10 0 ACAERN CC(C)ON=c1nc(N)[nH]s1 307739907 346212873 /nfs/dbraw/zinc/21/28/73/346212873.db2.gz ZPASCGOZKCNFHR-UHFFFAOYSA-N 0 0 174.229 0.872 10 0 ACAERN CC(C)(C)C[C@]1(C)NC(=N)NC1=O 307739455 346212877 /nfs/dbraw/zinc/21/28/77/346212877.db2.gz YWTMZSZSLUKTDT-VIFPVBQESA-N 0 0 183.255 0.626 10 0 ACAERN C[C@H]1OCC[C@@H]1Nc1c[nH]cn1 307740481 346212906 /nfs/dbraw/zinc/21/29/06/346212906.db2.gz HPGSRIWLBPAWAO-RQJHMYQMSA-N 0 0 167.212 0.999 10 0 ACAERN CCNC(=O)[C@@H]1CSCCS1 307740226 346212952 /nfs/dbraw/zinc/21/29/52/346212952.db2.gz HCJMWKMHBIXYAE-LURJTMIESA-N 0 0 191.321 0.971 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N[C@H]1CCCOC1 307741416 346213123 /nfs/dbraw/zinc/21/31/23/346213123.db2.gz IWHPHTNRMNPTOP-XHNCKOQMSA-N 0 0 183.251 0.938 10 0 ACAERN CC1(C)C[C@@H]1NC(=O)C1COC1 307741403 346213130 /nfs/dbraw/zinc/21/31/30/346213130.db2.gz IVMJFAAJFDYDOI-ZETCQYMHSA-N 0 0 169.224 0.548 10 0 ACAERN CC1(C)C[C@H]1NC(=O)C1COC1 307741402 346213209 /nfs/dbraw/zinc/21/32/09/346213209.db2.gz IVMJFAAJFDYDOI-SSDOTTSWSA-N 0 0 169.224 0.548 10 0 ACAERN CCc1nc(C(=O)NC2CC2)no1 307741865 346213441 /nfs/dbraw/zinc/21/34/41/346213441.db2.gz JRHAHMBGWFNBIM-UHFFFAOYSA-N 0 0 181.195 0.524 10 0 ACAERN Nc1c[nH]c(C(=O)N2CC=CC2)c1 307741797 346213462 /nfs/dbraw/zinc/21/34/62/346213462.db2.gz JKLWJSPQRRJZEO-UHFFFAOYSA-N 0 0 177.207 0.609 10 0 ACAERN C/C=C/C(=O)N[C@@H]1C[C@@H]1CO 307742583 346213835 /nfs/dbraw/zinc/21/38/35/346213835.db2.gz KUIZDJHUZIGYKW-WUCZRCLBSA-N 0 0 155.197 0.060 10 0 ACAERN CNC(=S)NCc1cccnc1F 307743674 346213764 /nfs/dbraw/zinc/21/37/64/346213764.db2.gz MNVMSCLUXASBOB-UHFFFAOYSA-N 0 0 199.254 0.815 10 0 ACAERN C[C@H]1CC(=O)NN1C(=S)NC1CC1 307743487 346213786 /nfs/dbraw/zinc/21/37/86/346213786.db2.gz MHGUIIWGJIIIPQ-YFKPBYRVSA-N 0 0 199.279 0.149 10 0 ACAERN C/C=C/C(=O)N[C@H]1C[C@@H]1CO 307742581 346213788 /nfs/dbraw/zinc/21/37/88/346213788.db2.gz KUIZDJHUZIGYKW-DIZYNNQWSA-N 0 0 155.197 0.060 10 0 ACAERN CONC(=O)N[C@H]1CCOC[C@H]1C 307743061 346213791 /nfs/dbraw/zinc/21/37/91/346213791.db2.gz LOHYHOSDMRRYEK-RQJHMYQMSA-N 0 0 188.227 0.272 10 0 ACAERN CC1(C)C[C@@H]1NC(=O)[C@H]1CCO1 307743610 346213793 /nfs/dbraw/zinc/21/37/93/346213793.db2.gz MILUYCSSNUTZAO-RQJHMYQMSA-N 0 0 169.224 0.690 10 0 ACAERN CSCC(=O)Nc1nncn1C 307743681 346213816 /nfs/dbraw/zinc/21/38/16/346213816.db2.gz MOMDADRMPXXOGO-UHFFFAOYSA-N 0 0 186.240 0.117 10 0 ACAERN C[C@]1(C2CC2)NCC(=O)N1C1CC1 307742987 346213823 /nfs/dbraw/zinc/21/38/23/346213823.db2.gz LGZLLNRTKYJITA-JTQLQIEISA-N 0 0 180.251 0.707 10 0 ACAERN CC1(C)C[C@H]1NC(=O)[C@@H]1CCO1 307743608 346213865 /nfs/dbraw/zinc/21/38/65/346213865.db2.gz MILUYCSSNUTZAO-NKWVEPMBSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H]1CC(=O)NN1C(=S)NC1CC1 307743486 346213885 /nfs/dbraw/zinc/21/38/85/346213885.db2.gz MHGUIIWGJIIIPQ-RXMQYKEDSA-N 0 0 199.279 0.149 10 0 ACAERN C/C=C/C(=O)N[C@H]1C[C@H]1CO 307742582 346213923 /nfs/dbraw/zinc/21/39/23/346213923.db2.gz KUIZDJHUZIGYKW-VHJVCUAWSA-N 0 0 155.197 0.060 10 0 ACAERN CONC(=O)N[C@H]1CCOC[C@@H]1C 307743058 346213927 /nfs/dbraw/zinc/21/39/27/346213927.db2.gz LOHYHOSDMRRYEK-BQBZGAKWSA-N 0 0 188.227 0.272 10 0 ACAERN CC1(C)C[C@H]1NC(=O)[C@H]1CCO1 307743609 346213930 /nfs/dbraw/zinc/21/39/30/346213930.db2.gz MILUYCSSNUTZAO-RNFRBKRXSA-N 0 0 169.224 0.690 10 0 ACAERN CO[C@H]1C[C@@H](NC(C)=O)C1 307743366 346213965 /nfs/dbraw/zinc/21/39/65/346213965.db2.gz LZGVNNOMSCTXME-KNVOCYPGSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@@]1(C2CC2)NCC(=O)N1C1CC1 307742988 346214007 /nfs/dbraw/zinc/21/40/07/346214007.db2.gz LGZLLNRTKYJITA-SNVBAGLBSA-N 0 0 180.251 0.707 10 0 ACAERN CONC(=O)N[C@@H]1CCOC[C@@H]1C 307743059 346214081 /nfs/dbraw/zinc/21/40/81/346214081.db2.gz LOHYHOSDMRRYEK-NKWVEPMBSA-N 0 0 188.227 0.272 10 0 ACAERN CCC1(NC(=O)[C@H](C)O)CCC1 307743247 346214121 /nfs/dbraw/zinc/21/41/21/346214121.db2.gz LUNZQKBIMMUDLX-ZETCQYMHSA-N 0 0 171.240 0.816 10 0 ACAERN CC1(C)C[C@@H]1NC(=O)[C@@H]1CCO1 307743607 346214170 /nfs/dbraw/zinc/21/41/70/346214170.db2.gz MILUYCSSNUTZAO-BQBZGAKWSA-N 0 0 169.224 0.690 10 0 ACAERN CONC(=O)N[C@@H]1CCOC[C@H]1C 307743060 346214176 /nfs/dbraw/zinc/21/41/76/346214176.db2.gz LOHYHOSDMRRYEK-RNFRBKRXSA-N 0 0 188.227 0.272 10 0 ACAERN O=C(Nc1csnn1)c1cc[nH]n1 307743910 346214489 /nfs/dbraw/zinc/21/44/89/346214489.db2.gz NLKVVMMOBKBLBH-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN Cn1ccc(NCc2cnns2)n1 307744372 346214592 /nfs/dbraw/zinc/21/45/92/346214592.db2.gz OLIKGBDTXQABOO-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN COCn1c(C)c(C)[nH]c1=O 307743846 346214622 /nfs/dbraw/zinc/21/46/22/346214622.db2.gz NEAIODAGNDTTNY-UHFFFAOYSA-N 0 0 156.185 0.397 10 0 ACAERN Cc1cc(=O)[nH]cc1C(=O)N(C)C 307744575 346214729 /nfs/dbraw/zinc/21/47/29/346214729.db2.gz PGIRRMGOISATDT-UHFFFAOYSA-N 0 0 180.207 0.797 10 0 ACAERN CNC(=O)Cc1ccc(F)cn1 307745070 346215316 /nfs/dbraw/zinc/21/53/16/346215316.db2.gz QMEYHKSSTJFQRO-UHFFFAOYSA-N 0 0 168.171 0.509 10 0 ACAERN CCCc1nc2[nH]onc-2c(=O)n1 307745208 346215124 /nfs/dbraw/zinc/21/51/24/346215124.db2.gz RCOWMMQOCMVSNM-UHFFFAOYSA-N 0 0 180.167 0.671 10 0 ACAERN C[C@@H](Nc1ccc(=O)[nH]n1)C1CC1 307744886 346215169 /nfs/dbraw/zinc/21/51/69/346215169.db2.gz PWYFOMWNTOAYEH-ZCFIWIBFSA-N 0 0 179.223 0.980 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1=COCC1 307745133 346215185 /nfs/dbraw/zinc/21/51/85/346215185.db2.gz QTQHORABBUXPSY-XPUUQOCRSA-N 0 0 167.208 0.815 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1=COCC1 307745131 346215254 /nfs/dbraw/zinc/21/52/54/346215254.db2.gz QTQHORABBUXPSY-POYBYMJQSA-N 0 0 167.208 0.815 10 0 ACAERN O=c1cnc2cnccc2[nH]1 307744856 346215264 /nfs/dbraw/zinc/21/52/64/346215264.db2.gz PUKOVPQAXMJREF-UHFFFAOYSA-N 0 0 147.137 0.270 10 0 ACAERN CNC(=O)N(C(C)C)[C@@H]1CCOC1 307744953 346215291 /nfs/dbraw/zinc/21/52/91/346215291.db2.gz QCFYTDLCTDEZBD-MRVPVSSYSA-N 0 0 186.255 0.825 10 0 ACAERN CNC(=O)N(C(C)C)[C@H]1CCOC1 307744954 346215313 /nfs/dbraw/zinc/21/53/13/346215313.db2.gz QCFYTDLCTDEZBD-QMMMGPOBSA-N 0 0 186.255 0.825 10 0 ACAERN CONC(=O)Nc1cccc(F)n1 307745134 346215321 /nfs/dbraw/zinc/21/53/21/346215321.db2.gz QTUAUKBVWQGBBI-UHFFFAOYSA-N 0 0 185.158 0.904 10 0 ACAERN C[C@H](Nc1ccc(=O)[nH]n1)C1CC1 307744885 346215358 /nfs/dbraw/zinc/21/53/58/346215358.db2.gz PWYFOMWNTOAYEH-LURJTMIESA-N 0 0 179.223 0.980 10 0 ACAERN CC1CN(C(=O)C2(O)CCCC2)C1 307744714 346215376 /nfs/dbraw/zinc/21/53/76/346215376.db2.gz PNALDFSZCAIIOD-UHFFFAOYSA-N 0 0 183.251 0.770 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)C1=COCC1 307745132 346215442 /nfs/dbraw/zinc/21/54/42/346215442.db2.gz QTQHORABBUXPSY-SVRRBLITSA-N 0 0 167.208 0.815 10 0 ACAERN C[C@H]1C[C@H](Sc2nc[nH]n2)C(=O)O1 307745387 346215732 /nfs/dbraw/zinc/21/57/32/346215732.db2.gz RQKYBOCJNHDTGP-WHFBIAKZSA-N 0 0 199.235 0.601 10 0 ACAERN C[C@H]1C[C@@H](Sc2nc[nH]n2)C(=O)O1 307745384 346215760 /nfs/dbraw/zinc/21/57/60/346215760.db2.gz RQKYBOCJNHDTGP-CRCLSJGQSA-N 0 0 199.235 0.601 10 0 ACAERN CCCC(=O)NC1=NC(=O)NC1 307745252 346215772 /nfs/dbraw/zinc/21/57/72/346215772.db2.gz RGXPDIWKIWDADR-UHFFFAOYSA-N 0 0 169.184 0.024 10 0 ACAERN Cc1cccc(C(=O)N(C)C#N)n1 307745388 346215872 /nfs/dbraw/zinc/21/58/72/346215872.db2.gz RQNGWJJESWQUBJ-UHFFFAOYSA-N 0 0 175.191 0.943 10 0 ACAERN C[C@@H]1C[C@@H](Sc2nc[nH]n2)C(=O)O1 307745385 346215877 /nfs/dbraw/zinc/21/58/77/346215877.db2.gz RQKYBOCJNHDTGP-RFZPGFLSSA-N 0 0 199.235 0.601 10 0 ACAERN CN(C#N)C(=O)[C@@H]1CCCOCC1 307745441 346215929 /nfs/dbraw/zinc/21/59/29/346215929.db2.gz RVUUPJFVDRPCJH-MRVPVSSYSA-N 0 0 182.223 0.743 10 0 ACAERN C[C@@H]1C[C@H](Sc2nc[nH]n2)C(=O)O1 307745386 346215966 /nfs/dbraw/zinc/21/59/66/346215966.db2.gz RQKYBOCJNHDTGP-UHNVWZDZSA-N 0 0 199.235 0.601 10 0 ACAERN CONCc1ccnc(N)c1 307745414 346215975 /nfs/dbraw/zinc/21/59/75/346215975.db2.gz RSVVNXMMWZILQW-UHFFFAOYSA-N 0 0 153.185 0.315 10 0 ACAERN O=C(N[C@@H]1CC[C@H]1O)N1CCCC1 307745505 346215993 /nfs/dbraw/zinc/21/59/93/346215993.db2.gz RZVPSBBXLOTTBF-HTQZYQBOSA-N 0 0 184.239 0.315 10 0 ACAERN CC1CN(C(=O)c2csc(=O)[nH]2)C1 307745682 346216048 /nfs/dbraw/zinc/21/60/48/346216048.db2.gz SLCDBJWAADMWDI-UHFFFAOYSA-N 0 0 198.247 0.528 10 0 ACAERN CN(C#N)C(=O)[C@H]1CCCOCC1 307745442 346216125 /nfs/dbraw/zinc/21/61/25/346216125.db2.gz RVUUPJFVDRPCJH-QMMMGPOBSA-N 0 0 182.223 0.743 10 0 ACAERN CCC(=O)N[C@H]1CC[C@@H](O)C1 307746241 346216423 /nfs/dbraw/zinc/21/64/23/346216423.db2.gz UWKRISMEEUWYHV-NKWVEPMBSA-N 0 0 157.213 0.426 10 0 ACAERN CC1(NC(=O)c2cnoc2)CC1 307746688 346216533 /nfs/dbraw/zinc/21/65/33/346216533.db2.gz WDESGKOJVHHNAA-UHFFFAOYSA-N 0 0 166.180 0.957 10 0 ACAERN COc1cc(NCCO)c(N)cc1C 307746427 346216661 /nfs/dbraw/zinc/21/66/61/346216661.db2.gz VICKJKJVSBKNFL-UHFFFAOYSA-N 0 0 196.250 0.990 10 0 ACAERN CCNC(=O)C1(C)COC(=O)OC1 307747253 346216976 /nfs/dbraw/zinc/21/69/76/346216976.db2.gz YAMCRMZUSPHCDM-UHFFFAOYSA-N 0 0 187.195 0.296 10 0 ACAERN CNC(=S)N[C@H]1C[C@@H]1C(F)F 307746936 346217030 /nfs/dbraw/zinc/21/70/30/346217030.db2.gz XARGMPIHQUOFJC-IMJSIDKUSA-N 0 0 180.223 0.734 10 0 ACAERN Cn1ncnc1[C@@]1(C)CCC(=O)C1 307747070 346217045 /nfs/dbraw/zinc/21/70/45/346217045.db2.gz XJXBFZAUCILVQI-VIFPVBQESA-N 0 0 179.223 0.826 10 0 ACAERN O=C(NC1CCC1)[C@@H]1CCC[C@@H]1O 307747087 346217107 /nfs/dbraw/zinc/21/71/07/346217107.db2.gz XLUXSMJKLXJMBL-BDAKNGLRSA-N 0 0 183.251 0.816 10 0 ACAERN O=C(NC1CCC1)[C@H]1CCC[C@@H]1O 307747089 346217303 /nfs/dbraw/zinc/21/73/03/346217303.db2.gz XLUXSMJKLXJMBL-IUCAKERBSA-N 0 0 183.251 0.816 10 0 ACAERN CCc1nc(C(=O)NC(C)C)no1 307746921 346217359 /nfs/dbraw/zinc/21/73/59/346217359.db2.gz WYHNTWTZMDECEW-UHFFFAOYSA-N 0 0 183.211 0.770 10 0 ACAERN O=C(NC1CCC1)[C@@H]1CCC[C@H]1O 307747090 346217396 /nfs/dbraw/zinc/21/73/96/346217396.db2.gz XLUXSMJKLXJMBL-RKDXNWHRSA-N 0 0 183.251 0.816 10 0 ACAERN Cn1ncnc1[C@]1(C)CCC(=O)C1 307747069 346217413 /nfs/dbraw/zinc/21/74/13/346217413.db2.gz XJXBFZAUCILVQI-SECBINFHSA-N 0 0 179.223 0.826 10 0 ACAERN CSC1([C@@H](O)c2ncnn2C)CC1 307747986 346217665 /nfs/dbraw/zinc/21/76/65/346217665.db2.gz AUFOSZBXDZOVLG-LURJTMIESA-N 0 0 199.279 0.744 10 0 ACAERN CSC1([C@H](O)c2ncnn2C)CC1 307747987 346217738 /nfs/dbraw/zinc/21/77/38/346217738.db2.gz AUFOSZBXDZOVLG-ZCFIWIBFSA-N 0 0 199.279 0.744 10 0 ACAERN CN1CC(=O)N(C)[C@@H]1C1CC1 307747775 346217744 /nfs/dbraw/zinc/21/77/44/346217744.db2.gz ZUHTUKAOFZFJJA-MRVPVSSYSA-N 0 0 154.213 0.126 10 0 ACAERN CC1(F)CN(C(=O)c2c[nH]cn2)C1 307748234 346217785 /nfs/dbraw/zinc/21/77/85/346217785.db2.gz AZVPHXNRDYXAJP-UHFFFAOYSA-N 0 0 183.186 0.594 10 0 ACAERN CN1CC(=O)N(C)[C@H]1C1CC1 307747776 346217797 /nfs/dbraw/zinc/21/77/97/346217797.db2.gz ZUHTUKAOFZFJJA-QMMMGPOBSA-N 0 0 154.213 0.126 10 0 ACAERN COC1(CNC(N)=O)CCCC1 307747729 346217815 /nfs/dbraw/zinc/21/78/15/346217815.db2.gz ZOXDKUQFLUZQNH-UHFFFAOYSA-N 0 0 172.228 0.614 10 0 ACAERN CC1(c2nc(N)nc(=S)[nH]2)CC1 307748208 346217853 /nfs/dbraw/zinc/21/78/53/346217853.db2.gz AYAWJZPIKORUPO-UHFFFAOYSA-N 0 0 182.252 0.794 10 0 ACAERN Cc1ncc(NC(=O)CC(N)=O)s1 307747907 346217856 /nfs/dbraw/zinc/21/78/56/346217856.db2.gz AJBZIUURUDELKW-UHFFFAOYSA-N 0 0 199.235 0.265 10 0 ACAERN CC1CN(C(=O)Cc2nnco2)C1 307748428 346218273 /nfs/dbraw/zinc/21/82/73/346218273.db2.gz BTNKIFQBFOFGNN-UHFFFAOYSA-N 0 0 181.195 0.090 10 0 ACAERN CC1(C(=O)N2CCCO2)CC1 307748244 346218340 /nfs/dbraw/zinc/21/83/40/346218340.db2.gz BBDHFJAHVDGRKH-UHFFFAOYSA-N 0 0 155.197 0.950 10 0 ACAERN CNC(=O)CC(=O)Nc1ccsc1 307748526 346218434 /nfs/dbraw/zinc/21/84/34/346218434.db2.gz CBFKXPLHDYMDMT-UHFFFAOYSA-N 0 0 198.247 0.823 10 0 ACAERN CC(C)NC(=O)N[C@@H]1CC[C@H]1O 307748598 346218441 /nfs/dbraw/zinc/21/84/41/346218441.db2.gz CJCWVDIVTFJHQH-RNFRBKRXSA-N 0 0 172.228 0.217 10 0 ACAERN CCc1nc([S@](=O)CC)n[nH]1 307749196 346218683 /nfs/dbraw/zinc/21/86/83/346218683.db2.gz FTQOYVBABQZNAQ-LLVKDONJSA-N 0 0 173.241 0.495 10 0 ACAERN CCCC[N@H+]1C[C@H]2COC[C@@H](C1)O2 307749480 346218701 /nfs/dbraw/zinc/21/87/01/346218701.db2.gz GVQXSQMDAUCUOV-AOOOYVTPSA-N 0 0 185.267 0.886 10 0 ACAERN CC1(C)NC(=O)N(CCF)C1=O 307749549 346218756 /nfs/dbraw/zinc/21/87/56/346218756.db2.gz HAVNPGBOXACRPU-UHFFFAOYSA-N 0 0 174.175 0.286 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCC[C@H]1O 307749472 346218811 /nfs/dbraw/zinc/21/88/11/346218811.db2.gz GUWYMGVRTPSKNQ-FNCVBFRFSA-N 0 0 183.251 0.672 10 0 ACAERN CNC(=O)c1ccc(C(C)=O)o1 307749476 346218861 /nfs/dbraw/zinc/21/88/61/346218861.db2.gz GVDKDFGVFAROFP-UHFFFAOYSA-N 0 0 167.164 0.842 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1CCC[C@H]1O 307749471 346218960 /nfs/dbraw/zinc/21/89/60/346218960.db2.gz GUWYMGVRTPSKNQ-BZNPZCIMSA-N 0 0 183.251 0.672 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCC[C@@H]1O 307749470 346218998 /nfs/dbraw/zinc/21/89/98/346218998.db2.gz GUWYMGVRTPSKNQ-BGZDPUMWSA-N 0 0 183.251 0.672 10 0 ACAERN CCc1nc([S@@](=O)CC)n[nH]1 307749197 346219017 /nfs/dbraw/zinc/21/90/17/346219017.db2.gz FTQOYVBABQZNAQ-NSHDSACASA-N 0 0 173.241 0.495 10 0 ACAERN CC(C)CN1C(=O)C2(CC2)NC1=S 307749125 346219022 /nfs/dbraw/zinc/21/90/22/346219022.db2.gz FLMTZEHKCQVZHK-UHFFFAOYSA-N 0 0 198.291 0.892 10 0 ACAERN Cc1ccc([C@H]2NCC(=O)N2)cn1 307750427 346219451 /nfs/dbraw/zinc/21/94/51/346219451.db2.gz JYYDNXZKQQHFQV-VIFPVBQESA-N 0 0 177.207 0.108 10 0 ACAERN C[C@H]1CC[C@@]12CC(=O)N2 307750062 346219454 /nfs/dbraw/zinc/21/94/54/346219454.db2.gz IQQQCVGVSBODAO-CAHLUQPWSA-N 0 0 125.171 0.675 10 0 ACAERN CNC(=O)c1c[nH]c(=O)cc1C 307750090 346219466 /nfs/dbraw/zinc/21/94/66/346219466.db2.gz ITMMZEGIFSSCIW-UHFFFAOYSA-N 0 0 166.180 0.455 10 0 ACAERN C[C@@H]1CC[C@@]12CC(=O)N2 307750064 346219485 /nfs/dbraw/zinc/21/94/85/346219485.db2.gz IQQQCVGVSBODAO-IYSWYEEDSA-N 0 0 125.171 0.675 10 0 ACAERN CCc1nccn1[C@H](C)CO 307750361 346219518 /nfs/dbraw/zinc/21/95/18/346219518.db2.gz JQCVZLKKULUVGQ-SSDOTTSWSA-N 0 0 154.213 0.999 10 0 ACAERN C[C@@H]1CC[C@]12CC(=O)N2 307750065 346219555 /nfs/dbraw/zinc/21/95/55/346219555.db2.gz IQQQCVGVSBODAO-VDTYLAMSSA-N 0 0 125.171 0.675 10 0 ACAERN CCc1nccn1[C@@H](C)CO 307750362 346219601 /nfs/dbraw/zinc/21/96/01/346219601.db2.gz JQCVZLKKULUVGQ-ZETCQYMHSA-N 0 0 154.213 0.999 10 0 ACAERN Cc1ccc([C@@H]2NCC(=O)N2)cn1 307750426 346219586 /nfs/dbraw/zinc/21/95/86/346219586.db2.gz JYYDNXZKQQHFQV-SECBINFHSA-N 0 0 177.207 0.108 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N[C@@H]1CCCOC1 307750123 346219622 /nfs/dbraw/zinc/21/96/22/346219622.db2.gz IWHPHTNRMNPTOP-DJLDLDEBSA-N 0 0 183.251 0.938 10 0 ACAERN CNC(=O)N1CC2(CCOCC2)C1 307750126 346219656 /nfs/dbraw/zinc/21/96/56/346219656.db2.gz IWKZLPMUHJCUEO-UHFFFAOYSA-N 0 0 184.239 0.438 10 0 ACAERN CCNC(=S)N[C@H](C)CF 307750484 346219680 /nfs/dbraw/zinc/21/96/80/346219680.db2.gz KHKMUGLRGDCWFA-RXMQYKEDSA-N 0 0 164.249 0.828 10 0 ACAERN Cc1nc([C@]2(F)CCN(C)C2)n[nH]1 307750176 346219683 /nfs/dbraw/zinc/21/96/83/346219683.db2.gz IZPJBMOBNRQEQD-QMMMGPOBSA-N 0 0 184.218 0.613 10 0 ACAERN C[C@H]1CC[C@]12CC(=O)N2 307750063 346219723 /nfs/dbraw/zinc/21/97/23/346219723.db2.gz IQQQCVGVSBODAO-FSPLSTOPSA-N 0 0 125.171 0.675 10 0 ACAERN Cc1nc([C@@]2(F)CCN(C)C2)n[nH]1 307750151 346219738 /nfs/dbraw/zinc/21/97/38/346219738.db2.gz IZPJBMOBNRQEQD-MRVPVSSYSA-N 0 0 184.218 0.613 10 0 ACAERN CC[C@H](O)C[C@@H]1COC(C)(C)[C@@H]1O 307750757 346220004 /nfs/dbraw/zinc/22/00/04/346220004.db2.gz LBDXZOWXCQDSGS-HRDYMLBCSA-N 0 0 188.267 0.933 10 0 ACAERN c1n[nH]cc1N1CCSCC1 307751195 346220015 /nfs/dbraw/zinc/22/00/15/346220015.db2.gz NBEUFHSPQGWUCX-UHFFFAOYSA-N 0 0 169.253 0.963 10 0 ACAERN CC[C@H](O)C[C@H]1COC(C)(C)[C@H]1O 307750756 346220143 /nfs/dbraw/zinc/22/01/43/346220143.db2.gz LBDXZOWXCQDSGS-CIUDSAMLSA-N 0 0 188.267 0.933 10 0 ACAERN CCN1C[C@@H](C(=O)OC)O[C@H](C)C1 307750641 346220162 /nfs/dbraw/zinc/22/01/62/346220162.db2.gz KWPSPHNJKGNMOK-SFYZADRCSA-N 0 0 187.239 0.269 10 0 ACAERN CN(C)c1nccc(N2CCC2)n1 307750965 346220250 /nfs/dbraw/zinc/22/02/50/346220250.db2.gz LZFZOFBLFVTQBK-UHFFFAOYSA-N 0 0 178.239 0.753 10 0 ACAERN CNC(=O)C1(F)CCC1 307751222 346220270 /nfs/dbraw/zinc/22/02/70/346220270.db2.gz NFAZBPHHAOSIOL-UHFFFAOYSA-N 0 0 131.150 0.625 10 0 ACAERN Cc1[nH]c(=O)ccc1C(=O)N1CC1 307751162 346220304 /nfs/dbraw/zinc/22/03/04/346220304.db2.gz MXQQZPJYMABBAE-UHFFFAOYSA-N 0 0 178.191 0.551 10 0 ACAERN CC[C@H](O)C[C@@H]1COC(C)(C)[C@H]1O 307750758 346220355 /nfs/dbraw/zinc/22/03/55/346220355.db2.gz LBDXZOWXCQDSGS-VGMNWLOBSA-N 0 0 188.267 0.933 10 0 ACAERN CC[C@H](O)C[C@H]1COC(C)(C)[C@@H]1O 307750759 346220373 /nfs/dbraw/zinc/22/03/73/346220373.db2.gz LBDXZOWXCQDSGS-XHNCKOQMSA-N 0 0 188.267 0.933 10 0 ACAERN CCc1nnc(NC(=O)C(C)=O)s1 307751400 346220848 /nfs/dbraw/zinc/22/08/48/346220848.db2.gz NWQMJAHKDPQCHI-UHFFFAOYSA-N 0 0 199.235 0.628 10 0 ACAERN CC(=O)C(=O)Nc1ccc(C)cn1 307751462 346220902 /nfs/dbraw/zinc/22/09/02/346220902.db2.gz OBYKXJPIYKAZTA-UHFFFAOYSA-N 0 0 178.191 0.918 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@@H](OC)C1 307751254 346220914 /nfs/dbraw/zinc/22/09/14/346220914.db2.gz NHELNVYDLQPVRC-JGVFFNPUSA-N 0 0 186.255 0.873 10 0 ACAERN COC[C@@]1(C)CC[C@](C)(CO)O1 307751731 346220949 /nfs/dbraw/zinc/22/09/49/346220949.db2.gz PCYVAGIYPIJTNV-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN COC[C@]1(C)CC[C@](C)(CO)O1 307751728 346220987 /nfs/dbraw/zinc/22/09/87/346220987.db2.gz PCYVAGIYPIJTNV-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN COC[C@@]1(C)CC[C@@](C)(CO)O1 307751729 346220999 /nfs/dbraw/zinc/22/09/99/346220999.db2.gz PCYVAGIYPIJTNV-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN CNC(=O)N[C@H]1CCC[C@H](OC)C1 307751256 346221034 /nfs/dbraw/zinc/22/10/34/346221034.db2.gz NHELNVYDLQPVRC-YUMQZZPRSA-N 0 0 186.255 0.873 10 0 ACAERN CN(C#N)C(=O)COCC1CC1 307970700 346244998 /nfs/dbraw/zinc/24/49/98/346244998.db2.gz GXQJOPXCQQWZIM-UHFFFAOYSA-N 0 0 168.196 0.352 10 0 ACAERN CC(=O)C(=O)Nc1ncc(C)s1 307751965 346221446 /nfs/dbraw/zinc/22/14/46/346221446.db2.gz QAIYUPNXIZNQFH-UHFFFAOYSA-N 0 0 184.220 0.979 10 0 ACAERN CNC(=O)c1ccc(NC(C)=O)o1 307751990 346221489 /nfs/dbraw/zinc/22/14/89/346221489.db2.gz QEFNEGPSIZXNNY-UHFFFAOYSA-N 0 0 182.179 0.598 10 0 ACAERN Cc1ncsc1[C@]1(C)NCC(=O)N1 307752213 346221533 /nfs/dbraw/zinc/22/15/33/346221533.db2.gz QWYPBLFDWRLGBY-MRVPVSSYSA-N 0 0 197.263 0.344 10 0 ACAERN C1=C(CNc2ncns2)OCCO1 307752503 346221575 /nfs/dbraw/zinc/22/15/75/346221575.db2.gz RWNVWKZYRROMNC-UHFFFAOYSA-N 0 0 199.235 0.838 10 0 ACAERN CN(C#N)C(=O)C1CCOCC1 307751984 346221631 /nfs/dbraw/zinc/22/16/31/346221631.db2.gz QEADKVXPVZEHSN-UHFFFAOYSA-N 0 0 168.196 0.352 10 0 ACAERN c1cc(CN2CCC2)n[nH]1 307752123 346221778 /nfs/dbraw/zinc/22/17/78/346221778.db2.gz QKZIZFWSDIJPBB-UHFFFAOYSA-N 0 0 137.186 0.615 10 0 ACAERN Cc1cncc(-n2nncc2CO)c1 307753317 346222163 /nfs/dbraw/zinc/22/21/63/346222163.db2.gz VITSXVMADRXABS-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN CNC(=O)/C=C/c1cccn1C 307752807 346222414 /nfs/dbraw/zinc/22/24/14/346222414.db2.gz SVHWRWLVWPPOHE-AATRIKPKSA-N 0 0 164.208 0.784 10 0 ACAERN Cc1nn(C)c(N)c1C(=O)N(C)C 307752983 346222266 /nfs/dbraw/zinc/22/22/66/346222266.db2.gz UKEFCPRGMIKCBV-UHFFFAOYSA-N 0 0 182.227 0.013 10 0 ACAERN CNC(=O)Cc1cccc(O)c1F 307753411 346222294 /nfs/dbraw/zinc/22/22/94/346222294.db2.gz VQZXFJKEFVOELP-UHFFFAOYSA-N 0 0 183.182 0.820 10 0 ACAERN CN1CCN(C)[C@H](c2ncc[nH]2)C1 307752598 346222494 /nfs/dbraw/zinc/22/24/94/346222494.db2.gz SBBPLBULRVWFNV-QMMMGPOBSA-N 0 0 180.255 0.328 10 0 ACAERN CN1CCN(C)[C@@H](c2ncc[nH]2)C1 307752597 346222503 /nfs/dbraw/zinc/22/25/03/346222503.db2.gz SBBPLBULRVWFNV-MRVPVSSYSA-N 0 0 180.255 0.328 10 0 ACAERN CC(C)(F)C(=O)N[C@@H]1[C@H]2COC[C@H]21 307754245 346222789 /nfs/dbraw/zinc/22/27/89/346222789.db2.gz YOZICLJPZWAIRN-ZMONIFLSSA-N 0 0 187.214 0.496 10 0 ACAERN CNC(=O)N[C@@H](C)[C@@H](C)OC 307753831 346222799 /nfs/dbraw/zinc/22/27/99/346222799.db2.gz XHLOYQCOVMVQQU-NTSWFWBYSA-N 0 0 160.217 0.339 10 0 ACAERN CNC(=O)N[C@@H](C)[C@H](C)OC 307753832 346222812 /nfs/dbraw/zinc/22/28/12/346222812.db2.gz XHLOYQCOVMVQQU-WDSKDSINSA-N 0 0 160.217 0.339 10 0 ACAERN C[C@@H](CO)Nc1cn[nH]c1 307753703 346222821 /nfs/dbraw/zinc/22/28/21/346222821.db2.gz WTOLWCYSTFNYJD-YFKPBYRVSA-N 0 0 141.174 0.202 10 0 ACAERN CNc1snc(C)c1C(=O)N1CC1 307754204 346222885 /nfs/dbraw/zinc/22/28/85/346222885.db2.gz YLCMEVYPLANRNY-UHFFFAOYSA-N 0 0 197.263 0.949 10 0 ACAERN Cn1c(=O)[nH]c2cccnc2c1=O 307754128 346222896 /nfs/dbraw/zinc/22/28/96/346222896.db2.gz YJGQVDNJAQJWNS-UHFFFAOYSA-N 0 0 177.163 0.034 10 0 ACAERN CNC(=O)CC(=O)NC1CCCC1 307753611 346222909 /nfs/dbraw/zinc/22/29/09/346222909.db2.gz WMWLGBTYUDERCZ-UHFFFAOYSA-N 0 0 184.239 0.181 10 0 ACAERN C[C@H](CO)Nc1cn[nH]c1 307753702 346222988 /nfs/dbraw/zinc/22/29/88/346222988.db2.gz WTOLWCYSTFNYJD-RXMQYKEDSA-N 0 0 141.174 0.202 10 0 ACAERN COC(=O)N1CCCc2n[nH]nc21 307753744 346223116 /nfs/dbraw/zinc/22/31/16/346223116.db2.gz WYDLRKDAOTUMMV-UHFFFAOYSA-N 0 0 182.183 0.324 10 0 ACAERN Cc1nc(SC2COC2)n[nH]1 307753584 346223134 /nfs/dbraw/zinc/22/31/34/346223134.db2.gz WJTPEJUXNKZPDA-UHFFFAOYSA-N 0 0 171.225 0.604 10 0 ACAERN COc1ccc(NO)nc1 307753589 346223179 /nfs/dbraw/zinc/22/31/79/346223179.db2.gz WKIAQEUSGASASE-UHFFFAOYSA-N 0 0 140.142 0.891 10 0 ACAERN CC1CC(C(=O)NCCO)C1 307753653 346223193 /nfs/dbraw/zinc/22/31/93/346223193.db2.gz WQBRKTZGXRVJJC-UHFFFAOYSA-N 0 0 157.213 0.141 10 0 ACAERN CNC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]21 307754633 346223486 /nfs/dbraw/zinc/22/34/86/346223486.db2.gz ZWTLILUPXKAMSK-PRJMDXOYSA-N 0 0 184.239 0.483 10 0 ACAERN CC(C)(C)C(=O)NC1=CCC(=O)N1 307754608 346223559 /nfs/dbraw/zinc/22/35/59/346223559.db2.gz ZURCHHBRRRFGHO-UHFFFAOYSA-N 0 0 182.223 0.510 10 0 ACAERN COC(=O)Nc1c[nH]c(C(N)=O)c1 307754349 346223603 /nfs/dbraw/zinc/22/36/03/346223603.db2.gz ZDFBDDQCFJDDLU-UHFFFAOYSA-N 0 0 183.167 0.292 10 0 ACAERN COC(=O)c1cc(NC(N)=O)c[nH]1 307754641 346223608 /nfs/dbraw/zinc/22/36/08/346223608.db2.gz ZXOPWSHSTNLLSN-UHFFFAOYSA-N 0 0 183.167 0.292 10 0 ACAERN CNC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 307754635 346223787 /nfs/dbraw/zinc/22/37/87/346223787.db2.gz ZWTLILUPXKAMSK-XLPZGREQSA-N 0 0 184.239 0.483 10 0 ACAERN CNC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]21 307754634 346223805 /nfs/dbraw/zinc/22/38/05/346223805.db2.gz ZWTLILUPXKAMSK-RNJXMRFFSA-N 0 0 184.239 0.483 10 0 ACAERN CNC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 307754632 346223842 /nfs/dbraw/zinc/22/38/42/346223842.db2.gz ZWTLILUPXKAMSK-BWZBUEFSSA-N 0 0 184.239 0.483 10 0 ACAERN OC[C@H]1C[C@H]1Sc1ncc[nH]1 307755539 346224237 /nfs/dbraw/zinc/22/42/37/346224237.db2.gz DWHFVGGPDFMIFK-PHDIDXHHSA-N 0 0 170.237 0.883 10 0 ACAERN NN[C@@H](c1cscn1)C(F)F 307755301 346224263 /nfs/dbraw/zinc/22/42/63/346224263.db2.gz CUJWTKUEZTZKNV-BYPYZUCNSA-N 0 0 179.195 0.913 10 0 ACAERN CCNC(=O)[C@](C)(O)C(C)C 307755994 346224378 /nfs/dbraw/zinc/22/43/78/346224378.db2.gz GERKRBOLZROZJC-MRVPVSSYSA-N 0 0 159.229 0.530 10 0 ACAERN NC(=O)NOC/C(Cl)=C/Cl 307755728 346224383 /nfs/dbraw/zinc/22/43/83/346224383.db2.gz FHRPYNBGDZHXDS-IWQZZHSRSA-N 0 0 185.010 0.905 10 0 ACAERN CCNC(=O)[C@@](C)(O)C(C)C 307755995 346224391 /nfs/dbraw/zinc/22/43/91/346224391.db2.gz GERKRBOLZROZJC-QMMMGPOBSA-N 0 0 159.229 0.530 10 0 ACAERN Cn1nccc1NC1CSC1 307755931 346224491 /nfs/dbraw/zinc/22/44/91/346224491.db2.gz FYSFTNYVFFINFZ-UHFFFAOYSA-N 0 0 169.253 0.947 10 0 ACAERN NN[C@H](c1cscn1)C(F)F 307755302 346224493 /nfs/dbraw/zinc/22/44/93/346224493.db2.gz CUJWTKUEZTZKNV-SCSAIBSYSA-N 0 0 179.195 0.913 10 0 ACAERN OC[C@@H]1C[C@@H]1Sc1ncc[nH]1 307755541 346224504 /nfs/dbraw/zinc/22/45/04/346224504.db2.gz DWHFVGGPDFMIFK-WDSKDSINSA-N 0 0 170.237 0.883 10 0 ACAERN OC[C@@H]1C[C@H]1Sc1ncc[nH]1 307755538 346224509 /nfs/dbraw/zinc/22/45/09/346224509.db2.gz DWHFVGGPDFMIFK-NTSWFWBYSA-N 0 0 170.237 0.883 10 0 ACAERN OCc1ccc(N2CC(O)C2)cc1 307755165 346224530 /nfs/dbraw/zinc/22/45/30/346224530.db2.gz CQOQCFACDKGROL-UHFFFAOYSA-N 0 0 179.219 0.360 10 0 ACAERN OC[C@H]1C[C@@H]1Sc1ncc[nH]1 307755540 346224534 /nfs/dbraw/zinc/22/45/34/346224534.db2.gz DWHFVGGPDFMIFK-RITPCOANSA-N 0 0 170.237 0.883 10 0 ACAERN C[C@H](O)C(=O)N(C)CC1CC1 307756084 346224704 /nfs/dbraw/zinc/22/47/04/346224704.db2.gz GQIYIZRHZVMZTC-LURJTMIESA-N 0 0 157.213 0.236 10 0 ACAERN CCNC(=O)c1cnc(C)[nH]c1=O 307756231 346224775 /nfs/dbraw/zinc/22/47/75/346224775.db2.gz HGFYYGDNLBMVQN-UHFFFAOYSA-N 0 0 181.195 0.240 10 0 ACAERN CC(C)(O)CCNC#N 307756150 346224781 /nfs/dbraw/zinc/22/47/81/346224781.db2.gz GXVJWDYOPPTZMS-UHFFFAOYSA-N 0 0 128.175 0.218 10 0 ACAERN CNC(=O)C[N@@H+]1[C@@H](C)CC1(C)C 307757672 346225053 /nfs/dbraw/zinc/22/50/53/346225053.db2.gz MCCSYUXQNWINHG-ZETCQYMHSA-N 0 0 170.256 0.605 10 0 ACAERN CNC(=O)C[N@@H+]1[C@H](C)CC1(C)C 307757671 346225088 /nfs/dbraw/zinc/22/50/88/346225088.db2.gz MCCSYUXQNWINHG-SSDOTTSWSA-N 0 0 170.256 0.605 10 0 ACAERN CNC(=O)NC1CN(C(C)C)C1 307757644 346225108 /nfs/dbraw/zinc/22/51/08/346225108.db2.gz LXZRFVNZAHIKMM-UHFFFAOYSA-N 0 0 171.244 0.008 10 0 ACAERN CONC(=O)Cc1ccc[nH]1 307757362 346225197 /nfs/dbraw/zinc/22/51/97/346225197.db2.gz LBNTVZCHNADLGW-UHFFFAOYSA-N 0 0 154.169 0.235 10 0 ACAERN CNC(=O)[C@H](C)[N@@H+]1CCC=C(C)C1 307757416 346225233 /nfs/dbraw/zinc/22/52/33/346225233.db2.gz LDEYHSSYEMBJCP-VIFPVBQESA-N 0 0 182.267 0.773 10 0 ACAERN CCN1CC(Nc2nnc(C)s2)C1 307757820 346225338 /nfs/dbraw/zinc/22/53/38/346225338.db2.gz MMRNXKBQDSFYHP-UHFFFAOYSA-N 0 0 198.295 0.963 10 0 ACAERN CNC(=O)[C@@H](C)[N@@H+]1CCC=C(C)C1 307757415 346225347 /nfs/dbraw/zinc/22/53/47/346225347.db2.gz LDEYHSSYEMBJCP-SECBINFHSA-N 0 0 182.267 0.773 10 0 ACAERN CC[C@H]1NC(=S)N(C(C)C)C1=O 307758679 346225691 /nfs/dbraw/zinc/22/56/91/346225691.db2.gz PLMVLSIKWDVJGD-ZCFIWIBFSA-N 0 0 186.280 0.890 10 0 ACAERN CC(=O)N1CCOCC[C@@H]1C 307758887 346225746 /nfs/dbraw/zinc/22/57/46/346225746.db2.gz PZXBLTIJEMPGQY-ZETCQYMHSA-N 0 0 157.213 0.644 10 0 ACAERN CN1C(=O)N[C@]2(CCSC2)C1=O 307758186 346225789 /nfs/dbraw/zinc/22/57/89/346225789.db2.gz NSOOYXHWRAAOFW-ZETCQYMHSA-N 0 0 186.236 0.044 10 0 ACAERN CC(=O)NC(=O)c1cnc(Cl)nc1 307758674 346225877 /nfs/dbraw/zinc/22/58/77/346225877.db2.gz PLDJZBNXRACFLE-UHFFFAOYSA-N 0 0 199.597 0.406 10 0 ACAERN Cc1cc([C@H]2NCC(=O)N2)c(C)o1 307758327 346225881 /nfs/dbraw/zinc/22/58/81/346225881.db2.gz OJQZJDDUARFXLY-VIFPVBQESA-N 0 0 180.207 0.614 10 0 ACAERN CC[C@@H]1NC(=S)N(C(C)C)C1=O 307758678 346225906 /nfs/dbraw/zinc/22/59/06/346225906.db2.gz PLMVLSIKWDVJGD-LURJTMIESA-N 0 0 186.280 0.890 10 0 ACAERN NCc1noc(-c2cnsn2)n1 307758060 346225930 /nfs/dbraw/zinc/22/59/30/346225930.db2.gz NKJPPRLQYJMOFA-UHFFFAOYSA-N 0 0 183.196 0.047 10 0 ACAERN Cc1cc([C@@H]2NCC(=O)N2)c(C)o1 307758326 346225941 /nfs/dbraw/zinc/22/59/41/346225941.db2.gz OJQZJDDUARFXLY-SECBINFHSA-N 0 0 180.207 0.614 10 0 ACAERN CC(=O)N1CCOCC[C@H]1C 307758886 346225992 /nfs/dbraw/zinc/22/59/92/346225992.db2.gz PZXBLTIJEMPGQY-SSDOTTSWSA-N 0 0 157.213 0.644 10 0 ACAERN CN1C(=O)N[C@@]2(CCSC2)C1=O 307758185 346226017 /nfs/dbraw/zinc/22/60/17/346226017.db2.gz NSOOYXHWRAAOFW-SSDOTTSWSA-N 0 0 186.236 0.044 10 0 ACAERN Cc1c[n+]([O-])ccc1NC[C@H](C)O 307758741 346226030 /nfs/dbraw/zinc/22/60/30/346226030.db2.gz PNLUXFBWRCGBQK-QMMMGPOBSA-N 0 0 182.223 0.421 10 0 ACAERN Cc1c[n+]([O-])ccc1NC[C@@H](C)O 307758740 346226033 /nfs/dbraw/zinc/22/60/33/346226033.db2.gz PNLUXFBWRCGBQK-MRVPVSSYSA-N 0 0 182.223 0.421 10 0 ACAERN O=C1NCC[C@H]1SCCCF 307759161 346226343 /nfs/dbraw/zinc/22/63/43/346226343.db2.gz QQKARJXXZKQXAB-ZCFIWIBFSA-N 0 0 177.244 0.968 10 0 ACAERN Cn1nnc(C(=O)[C@@H]2CCSC2)n1 307759339 346226269 /nfs/dbraw/zinc/22/62/69/346226269.db2.gz RHKJSZGKRKUBBP-RXMQYKEDSA-N 0 0 198.251 0.146 10 0 ACAERN O=C1NCC[C@@H]1SCCCF 307759160 346226523 /nfs/dbraw/zinc/22/65/23/346226523.db2.gz QQKARJXXZKQXAB-LURJTMIESA-N 0 0 177.244 0.968 10 0 ACAERN Cn1nnc(C(=O)[C@H]2CCSC2)n1 307759340 346226578 /nfs/dbraw/zinc/22/65/78/346226578.db2.gz RHKJSZGKRKUBBP-YFKPBYRVSA-N 0 0 198.251 0.146 10 0 ACAERN NC(=O)NCCC(F)F 307759599 346226608 /nfs/dbraw/zinc/22/66/08/346226608.db2.gz SHUUFCDPNKCUOH-UHFFFAOYSA-N 0 0 138.117 0.310 10 0 ACAERN Cn1cccc(-c2cn[nH]c2)c1=O 307759429 346226639 /nfs/dbraw/zinc/22/66/39/346226639.db2.gz RVDPBNBEIVDOFY-UHFFFAOYSA-N 0 0 175.191 0.775 10 0 ACAERN CNC(=O)[C@@](C)(O)c1ccccn1 307759404 346226660 /nfs/dbraw/zinc/22/66/60/346226660.db2.gz RQEQDMLJOFLKET-VIFPVBQESA-N 0 0 180.207 0.035 10 0 ACAERN CNC(=O)[C@](C)(O)c1ccccn1 307759403 346226690 /nfs/dbraw/zinc/22/66/90/346226690.db2.gz RQEQDMLJOFLKET-SECBINFHSA-N 0 0 180.207 0.035 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nccc(CO)n1 307760268 346226935 /nfs/dbraw/zinc/22/69/35/346226935.db2.gz VGQHLOJJMHQPCZ-SVRRBLITSA-N 0 0 179.223 0.789 10 0 ACAERN 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346285710 /nfs/dbraw/zinc/28/57/10/346285710.db2.gz NCPKZPICZAVDEM-UHFFFAOYSA-N 0 0 198.291 0.967 10 0 ACAERN CCOCCOCC(=O)N1CCC1 308310475 346286179 /nfs/dbraw/zinc/28/61/79/346286179.db2.gz RBSODANCDYETGN-UHFFFAOYSA-N 0 0 187.239 0.272 10 0 ACAERN CCOCCOCC(=O)NC(C)C 308310022 346286230 /nfs/dbraw/zinc/28/62/30/346286230.db2.gz QUIJZNMGCULZMI-UHFFFAOYSA-N 0 0 189.255 0.564 10 0 ACAERN C/C=C\C(=O)NCC1[C@@H]2COC[C@H]12 308312026 346286234 /nfs/dbraw/zinc/28/62/34/346286234.db2.gz RZAZMVBYHKBGML-PBKUTAPUSA-N 0 0 181.235 0.571 10 0 ACAERN CSCC(=O)NCc1ccnn1C 308311131 346286268 /nfs/dbraw/zinc/28/62/68/346286268.db2.gz RSFXAGJYIHNEIP-UHFFFAOYSA-N 0 0 199.279 0.399 10 0 ACAERN C/C=C/C(=O)NCC1[C@@H]2COC[C@H]12 308312024 346286361 /nfs/dbraw/zinc/28/63/61/346286361.db2.gz RZAZMVBYHKBGML-CKUKXODZSA-N 0 0 181.235 0.571 10 0 ACAERN CCOCC1(C(=O)N(C)C#N)CC1 308309446 346286487 /nfs/dbraw/zinc/28/64/87/346286487.db2.gz QFODXJABAIJHRE-UHFFFAOYSA-N 0 0 182.223 0.743 10 0 ACAERN CC[C@@H](C)[C@@H](OC)C(=O)N(C)C#N 308313862 346286890 /nfs/dbraw/zinc/28/68/90/346286890.db2.gz TYBXXEOSHBLISE-HTQZYQBOSA-N 0 0 184.239 0.987 10 0 ACAERN CC[C@H](C)[C@@H](OC)C(=O)N(C)C#N 308313863 346286998 /nfs/dbraw/zinc/28/69/98/346286998.db2.gz TYBXXEOSHBLISE-JGVFFNPUSA-N 0 0 184.239 0.987 10 0 ACAERN CC[C@@H](C)[C@H](OC)C(=O)N(C)C#N 308313864 346287093 /nfs/dbraw/zinc/28/70/93/346287093.db2.gz TYBXXEOSHBLISE-SFYZADRCSA-N 0 0 184.239 0.987 10 0 ACAERN CC[C@H](C)[C@H](OC)C(=O)N(C)C#N 308313865 346287183 /nfs/dbraw/zinc/28/71/83/346287183.db2.gz TYBXXEOSHBLISE-YUMQZZPRSA-N 0 0 184.239 0.987 10 0 ACAERN CSCC(=O)NCc1nccn1C 308319180 346288616 /nfs/dbraw/zinc/28/86/16/346288616.db2.gz ZHYBCJSBOKHACD-UHFFFAOYSA-N 0 0 199.279 0.399 10 0 ACAERN CCOC(=O)C(C)(C)NC(=O)CC 308325321 346289729 /nfs/dbraw/zinc/28/97/29/346289729.db2.gz DYKVOWAPZYQEIE-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN CCN(C)C(=O)[C@H](C)CC(=O)OC 308328227 346289738 /nfs/dbraw/zinc/28/97/38/346289738.db2.gz HAHHDACTJXQEAG-SSDOTTSWSA-N 0 0 187.239 0.664 10 0 ACAERN CCCCN(CC)C(=O)CC(N)=O 308333483 346290412 /nfs/dbraw/zinc/29/04/12/346290412.db2.gz JZVSUOHVJIYZOL-UHFFFAOYSA-N 0 0 186.255 0.510 10 0 ACAERN CCCC(C)(C)NC(=O)CC(N)=O 308332115 346290454 /nfs/dbraw/zinc/29/04/54/346290454.db2.gz JGXUFUVGGZHYKY-UHFFFAOYSA-N 0 0 186.255 0.557 10 0 ACAERN CCc1nc(C(=O)N(C)CC)no1 308329105 346290464 /nfs/dbraw/zinc/29/04/64/346290464.db2.gz HRMGEQOBYPGUCX-UHFFFAOYSA-N 0 0 183.211 0.724 10 0 ACAERN COC(=O)[C@H](NO)c1cccc(O)c1 308358415 346292279 /nfs/dbraw/zinc/29/22/79/346292279.db2.gz BBWRBJVJKUKJTD-MRVPVSSYSA-N 0 0 197.190 0.585 10 0 ACAERN CCOC1CC(C(=O)N(C)C#N)C1 308362160 346292587 /nfs/dbraw/zinc/29/25/87/346292587.db2.gz MNBNNHPLDJWBSM-UHFFFAOYSA-N 0 0 182.223 0.741 10 0 ACAERN CCOC(=O)CN(C)CC1(F)CC1 308358965 346292687 /nfs/dbraw/zinc/29/26/87/346292687.db2.gz LMGHLXMAAOMFQS-UHFFFAOYSA-N 0 0 189.230 0.983 10 0 ACAERN COC(=O)CN1CC[C@H](C(F)F)C1 308364769 346293009 /nfs/dbraw/zinc/29/30/09/346293009.db2.gz NPOSPHJIKJNIHA-LURJTMIESA-N 0 0 193.193 0.746 10 0 ACAERN COC(=O)[C@@H](NO)c1ccc(O)cc1 308364565 346293112 /nfs/dbraw/zinc/29/31/12/346293112.db2.gz LTQCTVPWMXCUEL-QMMMGPOBSA-N 0 0 197.190 0.585 10 0 ACAERN COC(=O)CN1CC[C@@H](C(F)F)C1 308364770 346293391 /nfs/dbraw/zinc/29/33/91/346293391.db2.gz NPOSPHJIKJNIHA-ZCFIWIBFSA-N 0 0 193.193 0.746 10 0 ACAERN CCO[C@@H](C)C(=O)NCC[C@@H](C)O 308369406 346293772 /nfs/dbraw/zinc/29/37/72/346293772.db2.gz PQVDCVWSBHGZJN-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@@H](CO)NC(=O)NCC(C)(C)C 308373540 346293787 /nfs/dbraw/zinc/29/37/87/346293787.db2.gz MBTTXCNFSQACMA-ZETCQYMHSA-N 0 0 188.271 0.713 10 0 ACAERN COC(=O)[C@@H](NO)c1cccc(O)c1 308370024 346294051 /nfs/dbraw/zinc/29/40/51/346294051.db2.gz BBWRBJVJKUKJTD-QMMMGPOBSA-N 0 0 197.190 0.585 10 0 ACAERN CCO[C@H](C)C(=O)NCC[C@@H](C)O 308369405 346294062 /nfs/dbraw/zinc/29/40/62/346294062.db2.gz PQVDCVWSBHGZJN-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN COC(=O)[C@H](NO)c1ccc(O)cc1 308375781 346294572 /nfs/dbraw/zinc/29/45/72/346294572.db2.gz LTQCTVPWMXCUEL-MRVPVSSYSA-N 0 0 197.190 0.585 10 0 ACAERN COC(=O)[C@H](C)NCc1cocn1 308378266 346294615 /nfs/dbraw/zinc/29/46/15/346294615.db2.gz TYNGVTMJBUJXKJ-LURJTMIESA-N 0 0 184.195 0.326 10 0 ACAERN COC(=O)[C@@H](C)NCc1cocn1 308378267 346294763 /nfs/dbraw/zinc/29/47/63/346294763.db2.gz TYNGVTMJBUJXKJ-ZCFIWIBFSA-N 0 0 184.195 0.326 10 0 ACAERN Cn1nc(CSCC2CC2)[nH]c1=O 308385532 346295355 /nfs/dbraw/zinc/29/53/55/346295355.db2.gz UDOCVPXXDSZZAV-UHFFFAOYSA-N 0 0 199.279 0.752 10 0 ACAERN COC[C@H](C)C(=O)N[C@H](C)COC 308386875 346295973 /nfs/dbraw/zinc/29/59/73/346295973.db2.gz XKJJUUMTHCMGLQ-JGVFFNPUSA-N 0 0 189.255 0.420 10 0 ACAERN COC[C@@H](C)NC(=O)[C@H](C)COC 308386874 346295997 /nfs/dbraw/zinc/29/59/97/346295997.db2.gz XKJJUUMTHCMGLQ-HTQZYQBOSA-N 0 0 189.255 0.420 10 0 ACAERN COC[C@H](C)NC(=O)[C@H](C)COC 308386877 346296199 /nfs/dbraw/zinc/29/61/99/346296199.db2.gz XKJJUUMTHCMGLQ-SFYZADRCSA-N 0 0 189.255 0.420 10 0 ACAERN C/C=C\CCN1CC(=O)N[C@H](C)C1=O 308389831 346296544 /nfs/dbraw/zinc/29/65/44/346296544.db2.gz HXEDDVALICERGG-TUUFMJSCSA-N 0 0 196.250 0.300 10 0 ACAERN COC[C@H](C)C(=O)NCC[C@@H](C)O 308391560 346296571 /nfs/dbraw/zinc/29/65/71/346296571.db2.gz ZUJGISXYCUGSPR-JGVFFNPUSA-N 0 0 189.255 0.156 10 0 ACAERN COC[C@@H](C)C(=O)NCC[C@H](C)O 308391561 346296588 /nfs/dbraw/zinc/29/65/88/346296588.db2.gz ZUJGISXYCUGSPR-SFYZADRCSA-N 0 0 189.255 0.156 10 0 ACAERN C/C=C\CCN1CC(=O)N[C@@H](C)C1=O 308389833 346296826 /nfs/dbraw/zinc/29/68/26/346296826.db2.gz HXEDDVALICERGG-VEMNSZJBSA-N 0 0 196.250 0.300 10 0 ACAERN C/C=C\CCN1CCC(=O)NCC1=O 308389851 346296874 /nfs/dbraw/zinc/29/68/74/346296874.db2.gz IABVGQRETOXLQB-IHWYPQMZSA-N 0 0 196.250 0.301 10 0 ACAERN COC[C@H](C)C(=O)NCC[C@H](C)O 308391562 346296883 /nfs/dbraw/zinc/29/68/83/346296883.db2.gz ZUJGISXYCUGSPR-YUMQZZPRSA-N 0 0 189.255 0.156 10 0 ACAERN CO[C@@](C)(C(=O)N(C)C#N)C1CC1 308396857 346297165 /nfs/dbraw/zinc/29/71/65/346297165.db2.gz DSQMRDOKCJKQGE-SECBINFHSA-N 0 0 182.223 0.741 10 0 ACAERN CO[C@](C)(C(=O)N(C)C#N)C1CC1 308396859 346297219 /nfs/dbraw/zinc/29/72/19/346297219.db2.gz DSQMRDOKCJKQGE-VIFPVBQESA-N 0 0 182.223 0.741 10 0 ACAERN CCOC(=O)CC[C@H](C)NC(C)=O 308396594 346297235 /nfs/dbraw/zinc/29/72/35/346297235.db2.gz DOTBURJODXVFJA-ZETCQYMHSA-N 0 0 187.239 0.854 10 0 ACAERN CCOC(=O)CC[C@@H](C)NC(C)=O 308396592 346297502 /nfs/dbraw/zinc/29/75/02/346297502.db2.gz DOTBURJODXVFJA-SSDOTTSWSA-N 0 0 187.239 0.854 10 0 ACAERN CCOC(=O)CC(=O)N1CC(C)C1 308400654 346298255 /nfs/dbraw/zinc/29/82/55/346298255.db2.gz GWCPWMIXPLMVHB-UHFFFAOYSA-N 0 0 185.223 0.418 10 0 ACAERN CCOC(=O)CN(C)C1(CO)CC1 308401236 346298310 /nfs/dbraw/zinc/29/83/10/346298310.db2.gz HDBLGZPBNZNGSJ-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN CCOC(=O)c1coc(COC)n1 308425955 346301716 /nfs/dbraw/zinc/30/17/16/346301716.db2.gz RDXODDZECXVKKU-UHFFFAOYSA-N 0 0 185.179 0.998 10 0 ACAERN C/C=C\C(=O)NC1COCCOC1 308425779 346301950 /nfs/dbraw/zinc/30/19/50/346301950.db2.gz WQYIZMMGZXMPFE-IHWYPQMZSA-N 0 0 185.223 0.094 10 0 ACAERN C[NH+](C)CC(=O)NCCCC1CC1 308432950 346302431 /nfs/dbraw/zinc/30/24/31/346302431.db2.gz USLTWTRAYBNZLX-UHFFFAOYSA-N 0 0 184.283 0.854 10 0 ACAERN C[N@@H+]1CCCC[C@H]1CN/C=C\C(=O)[O-] 308436764 346303089 /nfs/dbraw/zinc/30/30/89/346303089.db2.gz QKDRNONDJCUKOD-UDIARPCQSA-N 0 0 198.266 0.659 10 0 ACAERN COC(=O)COCc1cc(C)no1 308435191 346303216 /nfs/dbraw/zinc/30/32/16/346303216.db2.gz VYJSZZKYRZQMCX-UHFFFAOYSA-N 0 0 185.179 0.673 10 0 ACAERN C[N@@H+]1CCCC[C@@H]1CN/C=C\C(=O)[O-] 308436763 346303357 /nfs/dbraw/zinc/30/33/57/346303357.db2.gz QKDRNONDJCUKOD-SSJHQANKSA-N 0 0 198.266 0.659 10 0 ACAERN COC(=O)C=CN[C@@H]1C[C@H](O)C1(C)C 308436789 346303381 /nfs/dbraw/zinc/30/33/81/346303381.db2.gz QRKGGHFWLHMTDA-YKCGFPGDSA-N 0 0 199.250 0.422 10 0 ACAERN COC(=O)C=CN[C@@H]1C[C@@H](O)C1(C)C 308436788 346303430 /nfs/dbraw/zinc/30/34/30/346303430.db2.gz QRKGGHFWLHMTDA-ILFIBXKGSA-N 0 0 199.250 0.422 10 0 ACAERN COC1(CC(=O)N(C)C#N)CCC1 308449339 346303891 /nfs/dbraw/zinc/30/38/91/346303891.db2.gz CRZILOANKHMXJK-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN CCOC(=O)C(C)(C)NCCCO 308442890 346303934 /nfs/dbraw/zinc/30/39/34/346303934.db2.gz ZPZASZVGFZSEBY-UHFFFAOYSA-N 0 0 189.255 0.300 10 0 ACAERN COCC(=O)N(C)Cc1cc[nH]n1 308448661 346304049 /nfs/dbraw/zinc/30/40/49/346304049.db2.gz CJXKSOMVYMCMFU-UHFFFAOYSA-N 0 0 183.211 0.015 10 0 ACAERN CCCC(=O)N1CC(=O)N(CC)C1 308446097 346304054 /nfs/dbraw/zinc/30/40/54/346304054.db2.gz BGKVZGFOEHNFRJ-UHFFFAOYSA-N 0 0 184.239 0.435 10 0 ACAERN COCCCc1nc(COC)no1 308456069 346304375 /nfs/dbraw/zinc/30/43/75/346304375.db2.gz GAHRYBZNIRHOSA-UHFFFAOYSA-N 0 0 186.211 0.795 10 0 ACAERN CC[C@H](O)CN(C)Cc1cc[nH]n1 308452341 346304503 /nfs/dbraw/zinc/30/45/03/346304503.db2.gz DVQXCORBMDSEJC-VIFPVBQESA-N 0 0 183.255 0.612 10 0 ACAERN COC(=O)CNC(=O)CCC(F)F 308449848 346304530 /nfs/dbraw/zinc/30/45/30/346304530.db2.gz DBHCAKDYXMDLLH-UHFFFAOYSA-N 0 0 195.165 0.321 10 0 ACAERN C[C@H](O)C(=O)OCCCc1ncc[nH]1 308453263 346304692 /nfs/dbraw/zinc/30/46/92/346304692.db2.gz UHQDYYCAQWMOGA-ZETCQYMHSA-N 0 0 198.222 0.266 10 0 ACAERN COC[C@@H](C)[C@H](C)C(=O)N(C)C#N 308466506 346305066 /nfs/dbraw/zinc/30/50/66/346305066.db2.gz JFMCEAVBHMVQCZ-SFYZADRCSA-N 0 0 184.239 0.844 10 0 ACAERN COC[C@@H](C)[C@@H](C)C(=O)N(C)C#N 308466498 346305180 /nfs/dbraw/zinc/30/51/80/346305180.db2.gz JFMCEAVBHMVQCZ-HTQZYQBOSA-N 0 0 184.239 0.844 10 0 ACAERN COC[C@H](C)[C@H](C)C(=O)N(C)C#N 308466510 346305216 /nfs/dbraw/zinc/30/52/16/346305216.db2.gz JFMCEAVBHMVQCZ-YUMQZZPRSA-N 0 0 184.239 0.844 10 0 ACAERN COC[C@H](C)[C@@H](C)C(=O)N(C)C#N 308466501 346305409 /nfs/dbraw/zinc/30/54/09/346305409.db2.gz JFMCEAVBHMVQCZ-JGVFFNPUSA-N 0 0 184.239 0.844 10 0 ACAERN COC(=O)/C=C1\CC(=O)N2CCC[C@H]12 308458012 346305432 /nfs/dbraw/zinc/30/54/32/346305432.db2.gz NENHLMWWJAGGHL-HYDMIIDASA-N 0 0 195.218 0.481 10 0 ACAERN COc1ccncc1/C=C(\N)C(=O)[O-] 308461693 346305470 /nfs/dbraw/zinc/30/54/70/346305470.db2.gz FRZYHHSGABNAHS-DAXSKMNVSA-N 0 0 194.190 0.474 10 0 ACAERN COC(=O)/C=C1\CC(=O)N2CCC[C@@H]12 308458011 346305478 /nfs/dbraw/zinc/30/54/78/346305478.db2.gz NENHLMWWJAGGHL-CZEYKFRCSA-N 0 0 195.218 0.481 10 0 ACAERN COC[C@H](C)NC(=O)N[C@H]1C[C@H]1C 308472793 346305705 /nfs/dbraw/zinc/30/57/05/346305705.db2.gz LAZWOTJXBNSEQR-CSMHCCOUSA-N 0 0 186.255 0.729 10 0 ACAERN CCC1(C)CN(C(=O)CC(N)=O)C1 308478755 346305751 /nfs/dbraw/zinc/30/57/51/346305751.db2.gz MQFWKJPNBFAKCU-UHFFFAOYSA-N 0 0 184.239 0.120 10 0 ACAERN COC[C@H](C)NC(=O)N[C@@H]1C[C@@H]1C 308472789 346305961 /nfs/dbraw/zinc/30/59/61/346305961.db2.gz LAZWOTJXBNSEQR-BIIVOSGPSA-N 0 0 186.255 0.729 10 0 ACAERN COC[C@H](C)NC(=O)N[C@@H]1C[C@H]1C 308472799 346306049 /nfs/dbraw/zinc/30/60/49/346306049.db2.gz LAZWOTJXBNSEQR-GJMOJQLCSA-N 0 0 186.255 0.729 10 0 ACAERN COC[C@H](C)NC(=O)N[C@H]1C[C@@H]1C 308472796 346306117 /nfs/dbraw/zinc/30/61/17/346306117.db2.gz LAZWOTJXBNSEQR-FXQIFTODSA-N 0 0 186.255 0.729 10 0 ACAERN COC[C@H](C)C(=O)N(C)CC(F)F 308485887 346306600 /nfs/dbraw/zinc/30/66/00/346306600.db2.gz PBQOWHGBAVZQLB-LURJTMIESA-N 0 0 195.209 0.992 10 0 ACAERN COC[C@@H](C)C(=O)N(C)CC(F)F 308485888 346306732 /nfs/dbraw/zinc/30/67/32/346306732.db2.gz PBQOWHGBAVZQLB-ZCFIWIBFSA-N 0 0 195.209 0.992 10 0 ACAERN CN(C#N)C(=O)CCOCC(F)F 308483718 346306738 /nfs/dbraw/zinc/30/67/38/346306738.db2.gz OEFHAVQBIZZPFB-UHFFFAOYSA-N 0 0 192.165 0.598 10 0 ACAERN COC(=O)CN(C)[C@H]1C[C@@H](OC)C1 308493978 346307437 /nfs/dbraw/zinc/30/74/37/346307437.db2.gz SLGMUKXIASACKF-OCAPTIKFSA-N 0 0 187.239 0.269 10 0 ACAERN CCCN(C)C(=O)Cn1ccnc1 308490048 346307480 /nfs/dbraw/zinc/30/74/80/346307480.db2.gz QUBQSZRKZAQYKC-UHFFFAOYSA-N 0 0 181.239 0.752 10 0 ACAERN CC[C@H]1CCN(C(=O)CC(N)=O)C1 308490993 346307561 /nfs/dbraw/zinc/30/75/61/346307561.db2.gz RDKADXAKAYRVBF-ZETCQYMHSA-N 0 0 184.239 0.120 10 0 ACAERN COCCN(C)C(=O)N[C@@H]1C[C@@H]1C 308494764 346308011 /nfs/dbraw/zinc/30/80/11/346308011.db2.gz 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/nfs/dbraw/zinc/30/98/47/346309847.db2.gz DKUZNSBFHXCIJY-ZETCQYMHSA-N 0 0 197.238 0.623 10 0 ACAERN CCOC(=O)CN[C@H](C)c1cn[nH]c1 308514043 346309938 /nfs/dbraw/zinc/30/99/38/346309938.db2.gz DKUZNSBFHXCIJY-SSDOTTSWSA-N 0 0 197.238 0.623 10 0 ACAERN CC[C@@H](NC(=O)C1(C)CC1)C(=O)OC 308539722 346311219 /nfs/dbraw/zinc/31/12/19/346311219.db2.gz NNMDIHDIKOPHBD-SSDOTTSWSA-N 0 0 199.250 0.854 10 0 ACAERN CCc1noc(CN[C@@H](C)COC)n1 308534858 346311521 /nfs/dbraw/zinc/31/15/21/346311521.db2.gz SJGXGWCJOGTHCV-ZETCQYMHSA-N 0 0 199.254 0.757 10 0 ACAERN CCc1noc(CN[C@H](C)COC)n1 308534856 346311650 /nfs/dbraw/zinc/31/16/50/346311650.db2.gz SJGXGWCJOGTHCV-SSDOTTSWSA-N 0 0 199.254 0.757 10 0 ACAERN COC[C@@](C)(O)CNc1cccnn1 308552351 346312098 /nfs/dbraw/zinc/31/20/98/346312098.db2.gz XZBRIVHFRCNIME-VIFPVBQESA-N 0 0 197.238 0.286 10 0 ACAERN COC(=O)c1cnc(NCCF)cn1 308550784 346312260 /nfs/dbraw/zinc/31/22/60/346312260.db2.gz QBBOYAGKTZKLIP-UHFFFAOYSA-N 0 0 199.185 0.645 10 0 ACAERN COC[C@](C)(O)CNc1cccnn1 308552350 346312290 /nfs/dbraw/zinc/31/22/90/346312290.db2.gz XZBRIVHFRCNIME-SECBINFHSA-N 0 0 197.238 0.286 10 0 ACAERN COc1ccc([C@H](CO)NO)cc1O 308569327 346312852 /nfs/dbraw/zinc/31/28/52/346312852.db2.gz DAQQNZTVMIIMOK-ZETCQYMHSA-N 0 0 199.206 0.413 10 0 ACAERN COc1ccc([C@@H](CO)NO)cc1O 308569326 346313080 /nfs/dbraw/zinc/31/30/80/346313080.db2.gz DAQQNZTVMIIMOK-SSDOTTSWSA-N 0 0 199.206 0.413 10 0 ACAERN CCc1nnc(CN[C@@H](C)COC)o1 308588559 346313447 /nfs/dbraw/zinc/31/34/47/346313447.db2.gz JJDRKHSAEGPDNN-ZETCQYMHSA-N 0 0 199.254 0.757 10 0 ACAERN CCc1nnc(CN[C@H](C)COC)o1 308588558 346313615 /nfs/dbraw/zinc/31/36/15/346313615.db2.gz JJDRKHSAEGPDNN-SSDOTTSWSA-N 0 0 199.254 0.757 10 0 ACAERN COC(=O)C(C)(C)NCc1cocn1 308587781 346313936 /nfs/dbraw/zinc/31/39/36/346313936.db2.gz JBBDAFVXRVBIPG-UHFFFAOYSA-N 0 0 198.222 0.716 10 0 ACAERN CC[NH2+][C@@H](C)c1cn(CC(=O)[O-])nn1 308694753 346318469 /nfs/dbraw/zinc/31/84/69/346318469.db2.gz SOHRKVUBBJZWQL-LURJTMIESA-N 0 0 198.226 0.033 10 0 ACAERN CC[NH2+][C@H](C)c1cn(CC(=O)[O-])nn1 308694755 346318476 /nfs/dbraw/zinc/31/84/76/346318476.db2.gz SOHRKVUBBJZWQL-ZCFIWIBFSA-N 0 0 198.226 0.033 10 0 ACAERN Cc1cc(CNCc2cn[nH]c2)n[nH]1 308739202 346319270 /nfs/dbraw/zinc/31/92/70/346319270.db2.gz NNWUYNFTNSEIRH-UHFFFAOYSA-N 0 0 191.238 0.731 10 0 ACAERN Cc1cc(CNCc2cn[nH]c2)no1 308736770 346319333 /nfs/dbraw/zinc/31/93/33/346319333.db2.gz LRQXNDMXMTXOFQ-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN COC(=O)CN[C@H]1COCC1(C)C 313036255 346320844 /nfs/dbraw/zinc/32/08/44/346320844.db2.gz KSDAXEQJAIDOOC-ZETCQYMHSA-N 0 0 187.239 0.174 10 0 ACAERN COC(=O)CN[C@@H]1COCC1(C)C 313036253 346321325 /nfs/dbraw/zinc/32/13/25/346321325.db2.gz KSDAXEQJAIDOOC-SSDOTTSWSA-N 0 0 187.239 0.174 10 0 ACAERN CC1=C[C@@H](O)N=C(c2ccncc2)N1 328578053 346325728 /nfs/dbraw/zinc/32/57/28/346325728.db2.gz QUWDPXOEWZRKFT-SECBINFHSA-N 0 0 189.218 0.654 10 0 ACAERN O=[n+]1ccn(O)c2ccc(O)cc21 334138524 346326172 /nfs/dbraw/zinc/32/61/72/346326172.db2.gz SNRFTMHIFLCENL-UHFFFAOYSA-O 0 0 179.155 0.499 10 0 ACAERN CCOC(=O)C1N=NNN1 334139328 346326298 /nfs/dbraw/zinc/32/62/98/346326298.db2.gz CTJSHQVSJGRNTM-UHFFFAOYSA-N 0 0 144.134 0.183 10 0 ACAERN Cc1cc2n[nH]cc2[n-][n+]1=O 334139180 346326304 /nfs/dbraw/zinc/32/63/04/346326304.db2.gz MQHRCRZRHCIHQH-UHFFFAOYSA-N 0 0 151.149 0.114 10 0 ACAERN CN(C(=O)[C@H]1CCCO1)[C@H]1CCOC1 334141304 346326935 /nfs/dbraw/zinc/32/69/35/346326935.db2.gz JTEOBPGGXHUAKJ-DTWKUNHWSA-N 0 0 199.250 0.413 10 0 ACAERN CC1(C(=O)N[C@@H]2CCCOC2)COC1 334143910 346327010 /nfs/dbraw/zinc/32/70/10/346327010.db2.gz FZWUYAGUCIASGN-MRVPVSSYSA-N 0 0 199.250 0.318 10 0 ACAERN CN(C(=O)[C@@H]1CCCO1)[C@@H]1CCOC1 334141303 346327053 /nfs/dbraw/zinc/32/70/53/346327053.db2.gz JTEOBPGGXHUAKJ-BDAKNGLRSA-N 0 0 199.250 0.413 10 0 ACAERN CN(C(=O)[C@@H]1CCCO1)[C@H]1CCOC1 334141305 346327072 /nfs/dbraw/zinc/32/70/72/346327072.db2.gz JTEOBPGGXHUAKJ-IUCAKERBSA-N 0 0 199.250 0.413 10 0 ACAERN Cc1cnn(Cc2ccn(C)n2)c1 334149712 346327627 /nfs/dbraw/zinc/32/76/27/346327627.db2.gz IJSNXRUNDVGTOG-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN C[C@H]1C[C@@H]1CNS(=O)(=O)C1CC1 334150292 346327934 /nfs/dbraw/zinc/32/79/34/346327934.db2.gz ITGSEZFXEDOSCH-NKWVEPMBSA-N 0 0 189.280 0.724 10 0 ACAERN C[C@H]1C[C@H]1CNS(=O)(=O)C1CC1 334150291 346328131 /nfs/dbraw/zinc/32/81/31/346328131.db2.gz ITGSEZFXEDOSCH-BQBZGAKWSA-N 0 0 189.280 0.724 10 0 ACAERN Cc1c[nH]cc1C(=O)N(C)[C@@H](C)CO 334167725 346328539 /nfs/dbraw/zinc/32/85/39/346328539.db2.gz AWJLHEDMISVXHR-QMMMGPOBSA-N 0 0 196.250 0.776 10 0 ACAERN CC(C)ON[N+]([O-])=CC(N)=O 334159105 346329006 /nfs/dbraw/zinc/32/90/06/346329006.db2.gz YZQQWADOIZDZPR-UHFFFAOYSA-O 0 0 162.169 0.145 10 0 ACAERN CNC(=O)c1ccc(C(C)=O)c(O)c1 334181347 346329781 /nfs/dbraw/zinc/32/97/81/346329781.db2.gz FBJIVWQTYXHUHM-UHFFFAOYSA-N 0 0 193.202 0.954 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1cnn(C)c1 334199039 346331138 /nfs/dbraw/zinc/33/11/38/346331138.db2.gz 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/nfs/dbraw/zinc/33/27/02/346332702.db2.gz DDVHOCPSJOQFPH-UHFFFAOYSA-N 0 0 179.223 0.959 10 0 ACAERN CN1CN(Cc2ccccc2)CC1=O 334217025 346332995 /nfs/dbraw/zinc/33/29/95/346332995.db2.gz RXMXZXZDWHAUKL-UHFFFAOYSA-N 0 0 190.246 0.918 10 0 ACAERN C[C@H]1CN(C(=O)C2(O)CCC2)[C@@H]1C 334233023 346333414 /nfs/dbraw/zinc/33/34/14/346333414.db2.gz NTMJNWFLPFTCOO-JGVFFNPUSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)C1(O)CCC1 334233024 346333478 /nfs/dbraw/zinc/33/34/78/346333478.db2.gz NTMJNWFLPFTCOO-SFYZADRCSA-N 0 0 183.251 0.768 10 0 ACAERN CC1CN(C(=O)c2cncc(O)c2)C1 334229247 346333551 /nfs/dbraw/zinc/33/35/51/346333551.db2.gz HYVSPUFVDWTUOP-UHFFFAOYSA-N 0 0 192.218 0.879 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)c1ccnnc1 334230284 346333772 /nfs/dbraw/zinc/33/37/72/346333772.db2.gz JMGSXEAXNGMCJD-IONNQARKSA-N 0 0 191.234 0.862 10 0 ACAERN CCCC(=O)N(C)[C@@H]1CCN(C)C1=O 334229399 346333816 /nfs/dbraw/zinc/33/38/16/346333816.db2.gz IFOHPYIBXCWVOJ-MRVPVSSYSA-N 0 0 198.266 0.476 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)c1ccnnc1 334230283 346333887 /nfs/dbraw/zinc/33/38/87/346333887.db2.gz JMGSXEAXNGMCJD-CBAPKCEASA-N 0 0 191.234 0.862 10 0 ACAERN CN(C(=O)[C@@H]1C[C@@H]1[NH3+])C1CCC1 334245034 346334263 /nfs/dbraw/zinc/33/42/63/346334263.db2.gz DEBRJDSRIHKPCH-SFYZADRCSA-N 0 0 168.240 0.345 10 0 ACAERN CCC1(NC(=O)[C@@H]2C[C@@H]2[NH3+])CCC1 334246563 346334422 /nfs/dbraw/zinc/33/44/22/346334422.db2.gz ILOWQCNEOQRQAT-SFYZADRCSA-N 0 0 182.267 0.783 10 0 ACAERN CNC(=O)C(=O)N[C@H]1CC12CCCC2 334248240 346334725 /nfs/dbraw/zinc/33/47/25/346334725.db2.gz WZZOQFZWZJNVQY-ZETCQYMHSA-N 0 0 196.250 0.181 10 0 ACAERN C[C@H]1CCN(C(=O)NCCC(N)=O)C1 334255737 346335113 /nfs/dbraw/zinc/33/51/13/346335113.db2.gz OFZQCCLLYBXOMV-ZETCQYMHSA-N 0 0 199.254 0.963 10 0 ACAERN CCc1ncnc(CC)c1C(=O)NC 334255916 346335162 /nfs/dbraw/zinc/33/51/62/346335162.db2.gz LWIXPYIMUMJXNO-UHFFFAOYSA-N 0 0 193.250 0.961 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)c1cnnn1C 334267393 346336235 /nfs/dbraw/zinc/33/62/35/346336235.db2.gz OQHNAGCNMPVNRJ-KNVOCYPGSA-N 0 0 194.238 0.438 10 0 ACAERN CC[C@@H]1CCN1C(=O)c1cn[nH]n1 334275919 346336987 /nfs/dbraw/zinc/33/69/87/346336987.db2.gz CITJKCCWAWUJCJ-ZCFIWIBFSA-N 0 0 180.211 0.429 10 0 ACAERN CC[C@H]1CCN1C(=O)c1cn[nH]n1 334275912 346337148 /nfs/dbraw/zinc/33/71/48/346337148.db2.gz CITJKCCWAWUJCJ-LURJTMIESA-N 0 0 180.211 0.429 10 0 ACAERN CC(C)NC(=O)c1cn(C(C)C)nn1 334278230 346337384 /nfs/dbraw/zinc/33/73/84/346337384.db2.gz DUOXPDSFPXMFDJ-UHFFFAOYSA-N 0 0 196.254 0.997 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)N1CC(CO)C1 334288612 346337666 /nfs/dbraw/zinc/33/76/66/346337666.db2.gz ZLBBKBHDEMTMNS-IONNQARKSA-N 0 0 198.266 0.419 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)c1ccnnc1 334285096 346337765 /nfs/dbraw/zinc/33/77/65/346337765.db2.gz BGRAJICXEHVMOQ-SFYZADRCSA-N 0 0 191.234 0.957 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)c1cn(C)cn1 334281813 346337910 /nfs/dbraw/zinc/33/79/10/346337910.db2.gz SSQQLPGHCWVXGG-JGVFFNPUSA-N 0 0 193.250 0.806 10 0 ACAERN CC1CN(C(=O)c2ccc(=O)[nH]c2)C1 334285113 346338200 /nfs/dbraw/zinc/33/82/00/346338200.db2.gz BNELDBFUGQYAGP-UHFFFAOYSA-N 0 0 192.218 0.879 10 0 ACAERN C[C@H]1CN(C(=O)c2ccnnc2)[C@@H]1C 334285089 346338290 /nfs/dbraw/zinc/33/82/90/346338290.db2.gz BGRAJICXEHVMOQ-JGVFFNPUSA-N 0 0 191.234 0.957 10 0 ACAERN C[C@H]1CN(C(=O)c2ccnnc2)[C@H]1C 334285100 346338321 /nfs/dbraw/zinc/33/83/21/346338321.db2.gz BGRAJICXEHVMOQ-YUMQZZPRSA-N 0 0 191.234 0.957 10 0 ACAERN CC[C@H]1CCN1C(=O)C(=O)NC1CC1 334293309 346338361 /nfs/dbraw/zinc/33/83/61/346338361.db2.gz PVIJTDWNDKAKMO-QMMMGPOBSA-N 0 0 196.250 0.276 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)N1CC(CO)C1 334288610 346338365 /nfs/dbraw/zinc/33/83/65/346338365.db2.gz ZLBBKBHDEMTMNS-CBAPKCEASA-N 0 0 198.266 0.419 10 0 ACAERN Cc1cnn(CC(=O)N[C@@H]2C[C@H]2C)c1 334301768 346338917 /nfs/dbraw/zinc/33/89/17/346338917.db2.gz YJGNIGSADJEPBZ-RKDXNWHRSA-N 0 0 193.250 0.716 10 0 ACAERN CN(C(=O)c1ccc[nH]1)[C@H]1CCOC1 334300268 346339082 /nfs/dbraw/zinc/33/90/82/346339082.db2.gz TZDKSIMJJVUTCR-QMMMGPOBSA-N 0 0 194.234 0.876 10 0 ACAERN Cc1nc(C)n(Cc2ccn(C)n2)n1 334305968 346339093 /nfs/dbraw/zinc/33/90/93/346339093.db2.gz FXIOMWTUBULAOD-UHFFFAOYSA-N 0 0 191.238 0.677 10 0 ACAERN CCC(CC)C(=O)N1CC(=O)N(C)C1 334318936 346340141 /nfs/dbraw/zinc/34/01/41/346340141.db2.gz SUTFQXMKSLACNC-UHFFFAOYSA-N 0 0 198.266 0.681 10 0 ACAERN CN(CCO)C(=O)c1cc(F)c[nH]1 334348233 346341782 /nfs/dbraw/zinc/34/17/82/346341782.db2.gz SGSMIZFQXJIEEU-UHFFFAOYSA-N 0 0 186.186 0.218 10 0 ACAERN CC[C@H]1CCN1C(=O)[C@H](C)NC(N)=O 334335964 346341810 /nfs/dbraw/zinc/34/18/10/346341810.db2.gz RGNXORLGKVASQA-BQBZGAKWSA-N 0 0 199.254 0.054 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)c1cnnn1C 334338974 346341972 /nfs/dbraw/zinc/34/19/72/346341972.db2.gz ZXGZYVRUHOWXQA-BQBZGAKWSA-N 0 0 194.238 0.201 10 0 ACAERN CN(C)C(=O)N1CCOCC2(CC2)C1 334345370 346341991 /nfs/dbraw/zinc/34/19/91/346341991.db2.gz UOGPAYGYORJZBP-UHFFFAOYSA-N 0 0 198.266 0.780 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1ccnn1C 334361513 346342289 /nfs/dbraw/zinc/34/22/89/346342289.db2.gz BWHRKCXZPUMKCL-JGVFFNPUSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1ccnn1C 334361515 346343034 /nfs/dbraw/zinc/34/30/34/346343034.db2.gz BWHRKCXZPUMKCL-YUMQZZPRSA-N 0 0 193.250 0.948 10 0 ACAERN Cc1cc(C(=O)N2CC(C)C2)nn1C 334371966 346343308 /nfs/dbraw/zinc/34/33/08/346343308.db2.gz XXFJJYXKBYHPGG-UHFFFAOYSA-N 0 0 193.250 0.820 10 0 ACAERN CCC(=O)N1CC[C@@H]1COC 334374927 346343443 /nfs/dbraw/zinc/34/34/43/346343443.db2.gz DEIDCYYMWXETTH-SSDOTTSWSA-N 0 0 157.213 0.644 10 0 ACAERN Cc1[nH]nc(C(=O)NC[C@@H](C)O)c1C 334367559 346343520 /nfs/dbraw/zinc/34/35/20/346343520.db2.gz KQLGVUWUGBTIDI-RXMQYKEDSA-N 0 0 197.238 0.137 10 0 ACAERN CCC(=O)N1CC[C@H]1COC 334374928 346343547 /nfs/dbraw/zinc/34/35/47/346343547.db2.gz DEIDCYYMWXETTH-ZETCQYMHSA-N 0 0 157.213 0.644 10 0 ACAERN Cc1[nH]nc(C(=O)NC[C@H](C)O)c1C 334367561 346343631 /nfs/dbraw/zinc/34/36/31/346343631.db2.gz KQLGVUWUGBTIDI-YFKPBYRVSA-N 0 0 197.238 0.137 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)N1CC(C)(O)C1 334383063 346344317 /nfs/dbraw/zinc/34/43/17/346344317.db2.gz HAYXVWAKFOXLSY-IUCAKERBSA-N 0 0 197.278 0.872 10 0 ACAERN Cc1cc(C(=O)N2CCC2)[nH]c(=O)c1 334380649 346344476 /nfs/dbraw/zinc/34/44/76/346344476.db2.gz ZRFYIPAUHDCBNX-UHFFFAOYSA-N 0 0 192.218 0.942 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)N1CC(C)(O)C1 334383055 346344490 /nfs/dbraw/zinc/34/44/90/346344490.db2.gz HAYXVWAKFOXLSY-BDAKNGLRSA-N 0 0 197.278 0.872 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)N1CC(C)(O)C1 334383067 346344644 /nfs/dbraw/zinc/34/46/44/346344644.db2.gz HAYXVWAKFOXLSY-RKDXNWHRSA-N 0 0 197.278 0.872 10 0 ACAERN CN(C(=O)NCC1(C)COC1)C1CC1 334399595 346345499 /nfs/dbraw/zinc/34/54/99/346345499.db2.gz MMRRKZVKUGACMZ-UHFFFAOYSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)Cn1cccn1 334416731 346346208 /nfs/dbraw/zinc/34/62/08/346346208.db2.gz NZOBXFCLOTUFJS-DTWKUNHWSA-N 0 0 193.250 0.798 10 0 ACAERN Cc1[nH]ccc1C(=O)NC1(CO)CC1 334424434 346346367 /nfs/dbraw/zinc/34/63/67/346346367.db2.gz WJNSBCYBWXYOBL-UHFFFAOYSA-N 0 0 194.234 0.578 10 0 ACAERN CC[C@H]1CCN1C(=O)Cn1cccn1 334416248 346346384 /nfs/dbraw/zinc/34/63/84/346346384.db2.gz NTSUAKHMWJKPGY-VIFPVBQESA-N 0 0 193.250 0.894 10 0 ACAERN CN(C(=O)C1(C)COC1)[C@@H]1CCOC1 334421661 346346652 /nfs/dbraw/zinc/34/66/52/346346652.db2.gz RCURMJGDCBDBND-MRVPVSSYSA-N 0 0 199.250 0.270 10 0 ACAERN Cc1c(C(=O)N[C@@H]2C[C@H]2C)cnn1C 334440340 346347511 /nfs/dbraw/zinc/34/75/11/346347511.db2.gz WPEYXJHWSYFLTJ-HZGVNTEJSA-N 0 0 193.250 0.867 10 0 ACAERN CNC(=O)C1(C(=O)N[C@@H]2C[C@H]2C)CC1 334438529 346347608 /nfs/dbraw/zinc/34/76/08/346347608.db2.gz JXUAONYSMKSUCD-RNFRBKRXSA-N 0 0 196.250 0.037 10 0 ACAERN CC1(NC(=O)CNC(N)=O)CCCC1 334444909 346347834 /nfs/dbraw/zinc/34/78/34/346347834.db2.gz IBVODEZMGHNTRM-UHFFFAOYSA-N 0 0 199.254 0.104 10 0 ACAERN C[C@H](O)C(=O)N1CCOCC2(CC2)C1 334461419 346348855 /nfs/dbraw/zinc/34/88/55/346348855.db2.gz OXYUEHRCPBCKCP-QMMMGPOBSA-N 0 0 199.250 0.006 10 0 ACAERN CC[C@@H]1CCN1C(=O)[C@@H](C)O 334473915 346349668 /nfs/dbraw/zinc/34/96/68/346349668.db2.gz LVEZURCVDIWCBT-RNFRBKRXSA-N 0 0 157.213 0.378 10 0 ACAERN CC[C@H]1CCN1C(=O)[C@@H](C)O 334473916 346349928 /nfs/dbraw/zinc/34/99/28/346349928.db2.gz LVEZURCVDIWCBT-RQJHMYQMSA-N 0 0 157.213 0.378 10 0 ACAERN CCC1CN(C(=O)N2CCOCC2)C1 334510206 346350448 /nfs/dbraw/zinc/35/04/48/346350448.db2.gz FODVTKNRMQXBHB-UHFFFAOYSA-N 0 0 198.266 0.780 10 0 ACAERN C[C@H]1CC[C@@H]1N1C(=O)NC2(CC2)C1=O 334502013 346350670 /nfs/dbraw/zinc/35/06/70/346350670.db2.gz SWZJRAMYPOEPQE-BQBZGAKWSA-N 0 0 194.234 0.869 10 0 ACAERN C[C@H]1CC[C@H]1N1C(=O)NC2(CC2)C1=O 334502014 346350821 /nfs/dbraw/zinc/35/08/21/346350821.db2.gz SWZJRAMYPOEPQE-NKWVEPMBSA-N 0 0 194.234 0.869 10 0 ACAERN CCc1cccc(NC(=O)C(N)=O)c1 334515760 346351577 /nfs/dbraw/zinc/35/15/77/346351577.db2.gz CEXNICIDAXJBPC-UHFFFAOYSA-N 0 0 192.218 0.673 10 0 ACAERN CC1CN(C(=O)Cc2ccnn2C)C1 334525646 346352250 /nfs/dbraw/zinc/35/22/50/346352250.db2.gz DWWOMWWAIQVOAN-UHFFFAOYSA-N 0 0 193.250 0.441 10 0 ACAERN C[C@H](O)C(=O)N1CCC[C@@](C)(F)C1 334525954 346352472 /nfs/dbraw/zinc/35/24/72/346352472.db2.gz NHEIDBIJKHCRJG-IONNQARKSA-N 0 0 189.230 0.718 10 0 ACAERN CNC(=O)c1ccnc2ccncc12 334540521 346353344 /nfs/dbraw/zinc/35/33/44/346353344.db2.gz MVJJGSMRQAXXHK-UHFFFAOYSA-N 0 0 187.202 0.989 10 0 ACAERN CC1CC(NC(=O)N2CC(CO)C2)C1 334547120 346353578 /nfs/dbraw/zinc/35/35/78/346353578.db2.gz QFPGFFMVOBTNHT-UHFFFAOYSA-N 0 0 198.266 0.419 10 0 ACAERN CNC(=O)N1C[C@@H](C)[C@H]1C 334557170 346354451 /nfs/dbraw/zinc/35/44/51/346354451.db2.gz LJXOHEZWXHWMGC-PHDIDXHHSA-N 0 0 142.202 0.666 10 0 ACAERN CC(C)[C@@H]1C[C@H]1NC(=O)c1nnc[nH]1 334560816 346354461 /nfs/dbraw/zinc/35/44/61/346354461.db2.gz DXMHECFDBJQWRR-NKWVEPMBSA-N 0 0 194.238 0.579 10 0 ACAERN CNC(=O)N1C[C@@H](C)[C@@H]1C 334557171 346354583 /nfs/dbraw/zinc/35/45/83/346354583.db2.gz LJXOHEZWXHWMGC-RITPCOANSA-N 0 0 142.202 0.666 10 0 ACAERN CCC(=O)C1(C(=O)N2CCCO2)CC1 334582220 346354719 /nfs/dbraw/zinc/35/47/19/346354719.db2.gz UPWCVHIWPKJMEJ-UHFFFAOYSA-N 0 0 197.234 0.910 10 0 ACAERN Cc1c[nH]nc1CN1CCOC[C@H]1C 334599933 346355670 /nfs/dbraw/zinc/35/56/70/346355670.db2.gz WWTZGDXPXDQMQP-SECBINFHSA-N 0 0 195.266 0.939 10 0 ACAERN CNC(=O)N1CCO[C@@H](C2CCC2)C1 334586988 346355746 /nfs/dbraw/zinc/35/57/46/346355746.db2.gz VXTOGOFQZJLBPK-SECBINFHSA-N 0 0 198.266 0.827 10 0 ACAERN CNC(=O)NC[C@@H]1CC12CC2 334596303 346355756 /nfs/dbraw/zinc/35/57/56/346355756.db2.gz GNKXACJLELJJIJ-LURJTMIESA-N 0 0 154.213 0.716 10 0 ACAERN CNC(=O)N1CCO[C@H](C2CCC2)C1 334586989 346355782 /nfs/dbraw/zinc/35/57/82/346355782.db2.gz VXTOGOFQZJLBPK-VIFPVBQESA-N 0 0 198.266 0.827 10 0 ACAERN C[C@H]1CC[C@H](C(=O)N2CC(CO)C2)C1 334591235 346355784 /nfs/dbraw/zinc/35/57/84/346355784.db2.gz PITOSJNQNCVXOT-WPRPVWTQSA-N 0 0 197.278 0.873 10 0 ACAERN CNC(=O)N1C[C@@H]2C[C@H]1CS2 334607971 346356347 /nfs/dbraw/zinc/35/63/47/346356347.db2.gz HOIJOCZKQWAOJD-WDSKDSINSA-N 0 0 172.253 0.516 10 0 ACAERN CNC(=O)N1CC[C@@H]1C1CC1 334609211 346356379 /nfs/dbraw/zinc/35/63/79/346356379.db2.gz QLLSYGPLZQZRJK-SSDOTTSWSA-N 0 0 154.213 0.810 10 0 ACAERN CNC(=O)N1CC[C@H]1C1CC1 334609212 346356562 /nfs/dbraw/zinc/35/65/62/346356562.db2.gz QLLSYGPLZQZRJK-ZETCQYMHSA-N 0 0 154.213 0.810 10 0 ACAERN CC(C)NC(=O)C1CC(C)(O)C1 334619696 346357026 /nfs/dbraw/zinc/35/70/26/346357026.db2.gz CQRHLLKIQFAJDL-UHFFFAOYSA-N 0 0 171.240 0.672 10 0 ACAERN C[C@]1(F)CCCN(S(N)(=O)=O)C1 334623527 346357051 /nfs/dbraw/zinc/35/70/51/346357051.db2.gz XQQTYFXFPXYPSO-LURJTMIESA-N 0 0 196.247 0.014 10 0 ACAERN CC1CN(C(=O)[C@H](O)C2CCC2)C1 334627704 346357097 /nfs/dbraw/zinc/35/70/97/346357097.db2.gz OMXICOWUZAXXSR-SECBINFHSA-N 0 0 183.251 0.626 10 0 ACAERN C[C@@]1(F)CCCN(S(C)(=O)=O)C1 334624680 346357146 /nfs/dbraw/zinc/35/71/46/346357146.db2.gz ZFRZQLPPGVYTLQ-SSDOTTSWSA-N 0 0 195.259 0.770 10 0 ACAERN C[C@@]1(F)CCCN(S(N)(=O)=O)C1 334623528 346357521 /nfs/dbraw/zinc/35/75/21/346357521.db2.gz XQQTYFXFPXYPSO-ZCFIWIBFSA-N 0 0 196.247 0.014 10 0 ACAERN Cc1ccc(C(=O)N[C@@H]2C[C@H]2C)nn1 334641473 346357989 /nfs/dbraw/zinc/35/79/89/346357989.db2.gz AUHKQFFUKNOPFI-HZGVNTEJSA-N 0 0 191.234 0.923 10 0 ACAERN CN(CC1CC1)C(=O)c1ccncn1 334642307 346358248 /nfs/dbraw/zinc/35/82/48/346358248.db2.gz QFXJSTMEGPDZSZ-UHFFFAOYSA-N 0 0 191.234 0.959 10 0 ACAERN CC1CN(C(=O)[C@@H](O)C2CCC2)C1 334627705 346358358 /nfs/dbraw/zinc/35/83/58/346358358.db2.gz OMXICOWUZAXXSR-VIFPVBQESA-N 0 0 183.251 0.626 10 0 ACAERN CC(C)[C@H]1CCN(C(=O)CO)C1 334664461 346359684 /nfs/dbraw/zinc/35/96/84/346359684.db2.gz WZCJWCCNWJIWEY-QMMMGPOBSA-N 0 0 171.240 0.483 10 0 ACAERN C[C@H](NC(=O)c1cncn1C)C1CC1 334665291 346359786 /nfs/dbraw/zinc/35/97/86/346359786.db2.gz FGOBMXXLJCVAGR-ZETCQYMHSA-N 0 0 193.250 0.948 10 0 ACAERN CC1(O)CC(C(=O)NC2CC2)C1 334667612 346359836 /nfs/dbraw/zinc/35/98/36/346359836.db2.gz CINHZUZVGYMXIZ-UHFFFAOYSA-N 0 0 169.224 0.426 10 0 ACAERN CN(C(=O)[C@@H](O)C1CCC1)C1CC1 334679720 346360373 /nfs/dbraw/zinc/36/03/73/346360373.db2.gz YWCFVXQYVRERAA-VIFPVBQESA-N 0 0 183.251 0.768 10 0 ACAERN CN(Cc1cc[nH]n1)C(=O)NC1CC1 334683709 346360391 /nfs/dbraw/zinc/36/03/91/346360391.db2.gz OHDJZWZKJFRAGX-UHFFFAOYSA-N 0 0 194.238 0.714 10 0 ACAERN Cc1c[nH]nc1CN1CCO[C@@H](C)C1 334681844 346360548 /nfs/dbraw/zinc/36/05/48/346360548.db2.gz MVRIAHMJJVLLIE-VIFPVBQESA-N 0 0 195.266 0.939 10 0 ACAERN CN(C(=O)[C@H](O)C1CCC1)C1CC1 334679719 346360770 /nfs/dbraw/zinc/36/07/70/346360770.db2.gz YWCFVXQYVRERAA-SECBINFHSA-N 0 0 183.251 0.768 10 0 ACAERN CC1=CCCN(Cc2cn[nH]n2)C1 334680100 346360797 /nfs/dbraw/zinc/36/07/97/346360797.db2.gz FSZPIQXZFBFMOE-UHFFFAOYSA-N 0 0 178.239 0.957 10 0 ACAERN CC1(O)CC(C(=O)NC2CCC2)C1 334725741 346361429 /nfs/dbraw/zinc/36/14/29/346361429.db2.gz QNDXGWIAEBZAOU-UHFFFAOYSA-N 0 0 183.251 0.816 10 0 ACAERN CN(C(=O)C1CC(C)(O)C1)C1CC1 334711716 346361948 /nfs/dbraw/zinc/36/19/48/346361948.db2.gz DGZXGHJUEHESMK-UHFFFAOYSA-N 0 0 183.251 0.768 10 0 ACAERN C[C@H]1C[C@H](O)CN(Cc2cc[nH]n2)C1 334745690 346362193 /nfs/dbraw/zinc/36/21/93/346362193.db2.gz JBYZHSRMEOIVFU-WPRPVWTQSA-N 0 0 195.266 0.612 10 0 ACAERN CNC(=O)[C@H](OC)c1ccc(O)cc1 334745789 346362252 /nfs/dbraw/zinc/36/22/52/346362252.db2.gz DNDZSMRYSDILSC-SECBINFHSA-N 0 0 195.218 0.826 10 0 ACAERN CC(C)[C@@]1(C2CC2)NC(=O)N(C)C1=O 334734946 346362474 /nfs/dbraw/zinc/36/24/74/346362474.db2.gz NFSRMCJDCUXDSL-JTQLQIEISA-N 0 0 196.250 0.973 10 0 ACAERN CCCC(=O)N1CC(n2ccnn2)C1 334736080 346362547 /nfs/dbraw/zinc/36/25/47/346362547.db2.gz MFKGEORUEMMOHI-UHFFFAOYSA-N 0 0 194.238 0.462 10 0 ACAERN C[C@H](O)C(=O)NC1(C2(C)CC2)CC1 334749030 346362739 /nfs/dbraw/zinc/36/27/39/346362739.db2.gz MQCDXJHVTGUGMV-ZETCQYMHSA-N 0 0 183.251 0.816 10 0 ACAERN CC1(O)CC(C(=O)NCC(F)F)C1 334750861 346363331 /nfs/dbraw/zinc/36/33/31/346363331.db2.gz UMMSBZIOXNIKAU-UHFFFAOYSA-N 0 0 193.193 0.529 10 0 ACAERN Cc1cc(CC(=O)N2CC(C)C2)[nH]n1 334765911 346363389 /nfs/dbraw/zinc/36/33/89/346363389.db2.gz 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/nfs/dbraw/zinc/36/89/63/346368963.db2.gz GYEMPOGWXMBXHO-MRVPVSSYSA-N 0 0 176.219 0.857 10 0 ACAERN C[C@H]1CCN(C(=O)N[C@@H](C)C(N)=O)C1 334925439 346369516 /nfs/dbraw/zinc/36/95/16/346369516.db2.gz PIPNFJCPYLTWDF-BQBZGAKWSA-N 0 0 199.254 0.962 10 0 ACAERN CN(C(=O)CNC(N)=O)C1CCCC1 334931122 346369761 /nfs/dbraw/zinc/36/97/61/346369761.db2.gz SPWLXGFEGSTAQK-UHFFFAOYSA-N 0 0 199.254 0.056 10 0 ACAERN CCC1CN(S(=O)(=O)CC)C1 334910290 346369842 /nfs/dbraw/zinc/36/98/42/346369842.db2.gz BHQIPIGJEMUUOV-UHFFFAOYSA-N 0 0 177.269 0.678 10 0 ACAERN C[C@H](NC(=O)N1CC[C@@H](C)C1)C(N)=O 334925442 346369853 /nfs/dbraw/zinc/36/98/53/346369853.db2.gz PIPNFJCPYLTWDF-RQJHMYQMSA-N 0 0 199.254 0.962 10 0 ACAERN CC1CN(C(=O)Nc2ccncn2)C1 334916939 346369885 /nfs/dbraw/zinc/36/98/85/346369885.db2.gz LDOGOPWNSRCRSJ-UHFFFAOYSA-N 0 0 192.222 0.960 10 0 ACAERN C[C@H]1CCN(C(=O)N[C@H](C)C(N)=O)C1 334925440 346369921 /nfs/dbraw/zinc/36/99/21/346369921.db2.gz PIPNFJCPYLTWDF-NKWVEPMBSA-N 0 0 199.254 0.962 10 0 ACAERN 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/nfs/dbraw/zinc/51/06/95/346510695.db2.gz FVQZLXVMSIGBRW-LURJTMIESA-N 0 0 185.183 0.420 10 0 ACAERN C[C@@H](CO)Cn1nccc1[N+](=O)[O-] 379380807 346510698 /nfs/dbraw/zinc/51/06/98/346510698.db2.gz FVQZLXVMSIGBRW-ZCFIWIBFSA-N 0 0 185.183 0.420 10 0 ACAERN C[C@H](OCC1CC1)C(=O)N(C)C#N 379380923 346510701 /nfs/dbraw/zinc/51/07/01/346510701.db2.gz CMXAOSZTMZIJTO-ZETCQYMHSA-N 0 0 182.223 0.741 10 0 ACAERN CCOCCC(=O)N(C)CCOC 379380804 346510845 /nfs/dbraw/zinc/51/08/45/346510845.db2.gz FVNAYYOYPLGPNW-UHFFFAOYSA-N 0 0 189.255 0.518 10 0 ACAERN C[C@@H](OCC1CC1)C(=O)N(C)C#N 379380898 346510856 /nfs/dbraw/zinc/51/08/56/346510856.db2.gz CMXAOSZTMZIJTO-SSDOTTSWSA-N 0 0 182.223 0.741 10 0 ACAERN CC[C@@H](O)CN(C)Cc1cc[nH]n1 379382270 346511293 /nfs/dbraw/zinc/51/12/93/346511293.db2.gz DVQXCORBMDSEJC-SECBINFHSA-N 0 0 183.255 0.612 10 0 ACAERN COC(=O)CCCCC(=O)N(C)C 379382383 346511455 /nfs/dbraw/zinc/51/14/55/346511455.db2.gz DZQGBDVNVIYMFJ-UHFFFAOYSA-N 0 0 187.239 0.808 10 0 ACAERN C[C@H](C1CC1)N(C)C(=O)CC(N)=O 379384352 346511938 /nfs/dbraw/zinc/51/19/38/346511938.db2.gz NSLDJDVZRMAREH-ZCFIWIBFSA-N 0 0 184.239 0.119 10 0 ACAERN NC(=O)CCSCc1ncccn1 379384606 346511966 /nfs/dbraw/zinc/51/19/66/346511966.db2.gz PAIQPXKBDSYDOQ-UHFFFAOYSA-N 0 0 197.263 0.585 10 0 ACAERN CC[C@H](NC(=O)NCCO)C(C)C 379385355 346512249 /nfs/dbraw/zinc/51/22/49/346512249.db2.gz SMQYGOYURVWVMM-QMMMGPOBSA-N 0 0 188.271 0.713 10 0 ACAERN CC[C@@H](NC(=O)NCCO)C(C)C 379385354 346512257 /nfs/dbraw/zinc/51/22/57/346512257.db2.gz SMQYGOYURVWVMM-MRVPVSSYSA-N 0 0 188.271 0.713 10 0 ACAERN C[C@@H](C1CC1)N(C)C(=O)CC(N)=O 379384351 346512297 /nfs/dbraw/zinc/51/22/97/346512297.db2.gz NSLDJDVZRMAREH-LURJTMIESA-N 0 0 184.239 0.119 10 0 ACAERN Cc1ccc(CC(=O)NCCO)s1 379386636 346512596 /nfs/dbraw/zinc/51/25/96/346512596.db2.gz YLYYQQFMJSWFSM-UHFFFAOYSA-N 0 0 199.275 0.708 10 0 ACAERN C[C@H](O)CCCn1ccnc1C#N 379386856 346512997 /nfs/dbraw/zinc/51/29/97/346512997.db2.gz ZABIPSSOMRIKIP-QMMMGPOBSA-N 0 0 179.223 0.916 10 0 ACAERN C[C@@H](O)CCCn1ccnc1C#N 379386855 346513039 /nfs/dbraw/zinc/51/30/39/346513039.db2.gz ZABIPSSOMRIKIP-MRVPVSSYSA-N 0 0 179.223 0.916 10 0 ACAERN COCC1(C(=O)N(C)C#N)CCC1 379392368 346514186 /nfs/dbraw/zinc/51/41/86/346514186.db2.gz RSUBICRAMFQZCP-UHFFFAOYSA-N 0 0 182.223 0.743 10 0 ACAERN COC(=O)[C@@H](CF)NCC1(C)CC1 379393718 346515088 /nfs/dbraw/zinc/51/50/88/346515088.db2.gz VKPQFPBCHRQQJX-SSDOTTSWSA-N 0 0 189.230 0.887 10 0 ACAERN COC(=O)[C@H](CF)NCC1(C)CC1 379393719 346515163 /nfs/dbraw/zinc/51/51/63/346515163.db2.gz VKPQFPBCHRQQJX-ZETCQYMHSA-N 0 0 189.230 0.887 10 0 ACAERN COCCN(C)C(=O)[C@H](C)COC 379400189 346517233 /nfs/dbraw/zinc/51/72/33/346517233.db2.gz IFWVVHLYKLVKDT-MRVPVSSYSA-N 0 0 189.255 0.374 10 0 ACAERN COCCN(C)C(=O)[C@@H](C)COC 379400190 346517601 /nfs/dbraw/zinc/51/76/01/346517601.db2.gz IFWVVHLYKLVKDT-QMMMGPOBSA-N 0 0 189.255 0.374 10 0 ACAERN COC(=O)CN1CCC[C@H]1C(F)F 379403384 346518072 /nfs/dbraw/zinc/51/80/72/346518072.db2.gz 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/nfs/dbraw/zinc/51/97/79/346519779.db2.gz XMBZTDLOZNKKJM-UHFFFAOYSA-N 0 0 186.255 0.827 10 0 ACAERN CC[C@@H](C(=O)OC)N(C)CCCO 379407090 346520093 /nfs/dbraw/zinc/52/00/93/346520093.db2.gz XZTDFXOKTXQFHH-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN CCOC(=O)COc1nc(C)no1 379411090 346520474 /nfs/dbraw/zinc/52/04/74/346520474.db2.gz HLUJEMARHUZGTR-UHFFFAOYSA-N 0 0 186.167 0.320 10 0 ACAERN COC[C@@H](C)C(=O)NC[C@H](C)OC 379409674 346520492 /nfs/dbraw/zinc/52/04/92/346520492.db2.gz DKWJPWMGPVQHMD-SFYZADRCSA-N 0 0 189.255 0.420 10 0 ACAERN COC[C@H](C)C(=O)NC[C@@H](C)OC 379409673 346520836 /nfs/dbraw/zinc/52/08/36/346520836.db2.gz DKWJPWMGPVQHMD-JGVFFNPUSA-N 0 0 189.255 0.420 10 0 ACAERN CO[C@H](C)Cn1cnc([N+](=O)[O-])n1 379409396 346520506 /nfs/dbraw/zinc/52/05/06/346520506.db2.gz CVTBFMNJTFCLEJ-RXMQYKEDSA-N 0 0 186.171 0.221 10 0 ACAERN COC[C@H](C)C(=O)NCC(C)(C)O 379411137 346520744 /nfs/dbraw/zinc/52/07/44/346520744.db2.gz HOFFFYHSWFDYIO-ZETCQYMHSA-N 0 0 189.255 0.156 10 0 ACAERN 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XZSTXTJNNMPBME-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1cncc(F)c1OC 396091057 346588372 /nfs/dbraw/zinc/58/83/72/346588372.db2.gz BUVZDYPTMQCPPJ-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1cc(OC)ncc1F 396106473 346588393 /nfs/dbraw/zinc/58/83/93/346588393.db2.gz QTFZZQLMPOULJE-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1ncc(F)cc1OC 396106960 346588404 /nfs/dbraw/zinc/58/84/04/346588404.db2.gz RPNNWGVUSAEUJX-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1ccc(OC)nc1F 396096294 346588428 /nfs/dbraw/zinc/58/84/28/346588428.db2.gz MRUNJADYKOLGQC-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1nc(F)ccc1OC 396105440 346588470 /nfs/dbraw/zinc/58/84/70/346588470.db2.gz OLFMCXLKLDARCG-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1c(F)cncc1OC 396109504 346588504 /nfs/dbraw/zinc/58/85/04/346588504.db2.gz YNAMSUZLGATNJQ-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1cnc(F)c(OC)c1 396103139 346588508 /nfs/dbraw/zinc/58/85/08/346588508.db2.gz XIFZDPLXWUKCLH-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1cnc(F)cc1OC 396092906 346588513 /nfs/dbraw/zinc/58/85/13/346588513.db2.gz GIKPTWOVIVPLBS-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1cnc(OC)c(F)c1 396102085 346588527 /nfs/dbraw/zinc/58/85/27/346588527.db2.gz WECDWNGXQXBOJC-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)Cc1cc(F)cnc1OC 396110189 346588538 /nfs/dbraw/zinc/58/85/38/346588538.db2.gz ZYBMIUWNCVGJBD-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)[C@H](N)CCSC(C)=O 396430927 346588907 /nfs/dbraw/zinc/58/89/07/346588907.db2.gz FVPIRUCFYDKQOX-ZCFIWIBFSA-N 0 0 191.252 0.157 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@](F)(CF)CN1 396498039 346589715 /nfs/dbraw/zinc/58/97/15/346589715.db2.gz STKGPHQZSOWVAK-POYBYMJQSA-N 0 0 193.193 0.589 10 0 ACAERN CN(CCCO)c1ccc(C#N)nn1 397006601 346590730 /nfs/dbraw/zinc/59/07/30/346590730.db2.gz MKQWLGONJIULIC-UHFFFAOYSA-N 0 0 192.222 0.167 10 0 ACAERN COC(=O)[C@H](C)NCc1cnc(C)o1 397922064 346593486 /nfs/dbraw/zinc/59/34/86/346593486.db2.gz OOKSDGYLWXMMOP-LURJTMIESA-N 0 0 198.222 0.634 10 0 ACAERN CCNC(=O)CNCc1cnc(C)o1 397933580 346593497 /nfs/dbraw/zinc/59/34/97/346593497.db2.gz VQZPYUKCAVCXHM-UHFFFAOYSA-N 0 0 197.238 0.209 10 0 ACAERN COC(C)(C)C(=O)NCc1cocn1 397842574 346593765 /nfs/dbraw/zinc/59/37/65/346593765.db2.gz RAXNIOXBOCQQNJ-UHFFFAOYSA-N 0 0 198.222 0.716 10 0 ACAERN COC(=O)[C@@H](C)NCc1cnc(C)o1 397922082 346593900 /nfs/dbraw/zinc/59/39/00/346593900.db2.gz OOKSDGYLWXMMOP-ZCFIWIBFSA-N 0 0 198.222 0.634 10 0 ACAERN COC(=O)[C@@H](C)NCc1conc1C 397983997 346594300 /nfs/dbraw/zinc/59/43/00/346594300.db2.gz IBLRILMORZRODP-SSDOTTSWSA-N 0 0 198.222 0.634 10 0 ACAERN COC(=O)[C@H](C)NCc1conc1C 397983999 346594487 /nfs/dbraw/zinc/59/44/87/346594487.db2.gz IBLRILMORZRODP-ZETCQYMHSA-N 0 0 198.222 0.634 10 0 ACAERN CC(C)[C@@H](C)[NH2+]Cc1cnn[n-]1 398369652 346595148 /nfs/dbraw/zinc/59/51/48/346595148.db2.gz NWPRUQCUEKIYEP-SSDOTTSWSA-N 0 0 168.244 0.939 10 0 ACAERN Cc1ccc(CNCc2cn[nH]n2)o1 398346573 346595228 /nfs/dbraw/zinc/59/52/28/346595228.db2.gz HDESRLPPFHMVTM-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN CC(C)(C)C[NH2+]Cc1cnn[n-]1 398368756 346595315 /nfs/dbraw/zinc/59/53/15/346595315.db2.gz NKAFSBGSSWOGHX-UHFFFAOYSA-N 0 0 168.244 0.940 10 0 ACAERN Cn1cccc1CNCc1cn[nH]n1 398336336 346595365 /nfs/dbraw/zinc/59/53/65/346595365.db2.gz BCKPLRSRNBMDAX-UHFFFAOYSA-N 0 0 191.238 0.433 10 0 ACAERN CC(C)[C@H](C)[NH2+]Cc1cnn[n-]1 398369655 346595515 /nfs/dbraw/zinc/59/55/15/346595515.db2.gz NWPRUQCUEKIYEP-ZETCQYMHSA-N 0 0 168.244 0.939 10 0 ACAERN Cc1ccoc1CNCc1cn[nH]n1 398356548 346595614 /nfs/dbraw/zinc/59/56/14/346595614.db2.gz LTBNHLNCAUIQTH-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN CCCC(=O)N1CC[C@@H](C(=O)NC)C1 398525674 346596329 /nfs/dbraw/zinc/59/63/29/346596329.db2.gz VFWPGVHINYJZAX-MRVPVSSYSA-N 0 0 198.266 0.381 10 0 ACAERN Cc1occc1CNCc1cn[nH]n1 398413726 346596659 /nfs/dbraw/zinc/59/66/59/346596659.db2.gz RSNPDLKBMMXRTM-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN Cn1cc(Nc2ccncc2C#N)cn1 399607120 346598719 /nfs/dbraw/zinc/59/87/19/346598719.db2.gz WXRVEQVYJGTLHY-UHFFFAOYSA-N 0 0 199.217 0.852 10 0 ACAERN CCOC(=O)CN1CC[C@H](C)C1=O 399799501 346599877 /nfs/dbraw/zinc/59/98/77/346599877.db2.gz TWENOCCXWIZHBP-ZETCQYMHSA-N 0 0 185.223 0.418 10 0 ACAERN CO[C@H](C)C(=O)N(C)Cc1cc[nH]n1 400053261 346600264 /nfs/dbraw/zinc/60/02/64/346600264.db2.gz VOUZOUNHTMPEFU-SSDOTTSWSA-N 0 0 197.238 0.403 10 0 ACAERN O=C([O-])/C(F)=C\[C@H]1CCC[NH2+]C1 400144430 346600287 /nfs/dbraw/zinc/60/02/87/346600287.db2.gz MVCKRBGUKYPJTH-LTYDNXFVSA-N 0 0 173.187 0.924 10 0 ACAERN C/C(=C/[C@@H]1CCC[NH2+]1)C(=O)[O-] 400310665 346600326 /nfs/dbraw/zinc/60/03/26/346600326.db2.gz XKYHCYWCQKGUQQ-RBSILHGTSA-N 0 0 155.197 0.769 10 0 ACAERN COCCC(=O)N(C)Cc1cc[nH]n1 400139374 346600344 /nfs/dbraw/zinc/60/03/44/346600344.db2.gz XENOVJSFTOMGGV-UHFFFAOYSA-N 0 0 197.238 0.405 10 0 ACAERN CCCNC(=O)N(C)Cc1cc[nH]n1 400291776 346600404 /nfs/dbraw/zinc/60/04/04/346600404.db2.gz OGBFUSLSPXYSMO-UHFFFAOYSA-N 0 0 196.254 0.961 10 0 ACAERN O=C([O-])/C(F)=C\C1CC[NH2+]CC1 400307892 346600455 /nfs/dbraw/zinc/60/04/55/346600455.db2.gz WBFPMGXFOTYZOP-FNORWQNLSA-N 0 0 173.187 0.924 10 0 ACAERN O=C([O-])/C(F)=C\[C@H]1CCC[NH2+]1 400313108 346600489 /nfs/dbraw/zinc/60/04/89/346600489.db2.gz YKPZJQVDRLLXQY-YWSOBTQUSA-N 0 0 159.160 0.676 10 0 ACAERN O=C([O-])/C(F)=C\[C@@H]1CCC[NH2+]1 400313106 346600517 /nfs/dbraw/zinc/60/05/17/346600517.db2.gz YKPZJQVDRLLXQY-WHEKYOLUSA-N 0 0 159.160 0.676 10 0 ACAERN O=C([O-])/C(F)=C\[C@@H]1CCC[NH2+]C1 400144434 346600554 /nfs/dbraw/zinc/60/05/54/346600554.db2.gz MVCKRBGUKYPJTH-PDKRUMACSA-N 0 0 173.187 0.924 10 0 ACAERN CSCCC(=O)N1CCCCN1 400284256 346600582 /nfs/dbraw/zinc/60/05/82/346600582.db2.gz GDEMXGXXYUTDMW-UHFFFAOYSA-N 0 0 188.296 0.867 10 0 ACAERN C/C(=C/[C@H]1CCC[NH2+]1)C(=O)[O-] 400310663 346600639 /nfs/dbraw/zinc/60/06/39/346600639.db2.gz XKYHCYWCQKGUQQ-KXTMECRCSA-N 0 0 155.197 0.769 10 0 ACAERN CO[C@@H](C)C(=O)N(C)Cc1cc[nH]n1 400053262 346600669 /nfs/dbraw/zinc/60/06/69/346600669.db2.gz VOUZOUNHTMPEFU-ZETCQYMHSA-N 0 0 197.238 0.403 10 0 ACAERN CCOCC(=O)N(C)Cc1cc[nH]n1 400050683 346600712 /nfs/dbraw/zinc/60/07/12/346600712.db2.gz UMPKICCVXKFDKE-UHFFFAOYSA-N 0 0 197.238 0.405 10 0 ACAERN CNC(=O)N[C@H]1CC[C@@H](C)OC1 401348945 346603541 /nfs/dbraw/zinc/60/35/41/346603541.db2.gz DJHHISXWCRTCPB-RQJHMYQMSA-N 0 0 172.228 0.483 10 0 ACAERN CNC(=O)N[C@H]1CC[C@H](C)OC1 401348942 346603609 /nfs/dbraw/zinc/60/36/09/346603609.db2.gz DJHHISXWCRTCPB-BQBZGAKWSA-N 0 0 172.228 0.483 10 0 ACAERN CNC(=O)N[C@@H]1CC[C@H](C)OC1 401348943 346603816 /nfs/dbraw/zinc/60/38/16/346603816.db2.gz DJHHISXWCRTCPB-NKWVEPMBSA-N 0 0 172.228 0.483 10 0 ACAERN C[C@H]1CC[C@@]2(CO1)NC(=O)N=C2N 401365314 346604243 /nfs/dbraw/zinc/60/42/43/346604243.db2.gz DNWLHVHYPARSIJ-XNCJUZBTSA-N 0 0 183.211 0.214 10 0 ACAERN C[C@@H]1C[C@]2(C[NH2+]C[C@H]2C(=O)[O-])CO1 401363757 346604301 /nfs/dbraw/zinc/60/43/01/346604301.db2.gz IJNRGPHTJDWODI-FJXKBIBVSA-N 0 0 185.223 0.086 10 0 ACAERN COc1ccc(-n2cc(N)cn2)cn1 401361856 346604385 /nfs/dbraw/zinc/60/43/85/346604385.db2.gz CGLSIZPSEGKJQB-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN CNC(=O)N(C)[C@H]1CC[C@@H](C)OC1 401360828 346604427 /nfs/dbraw/zinc/60/44/27/346604427.db2.gz CMGJOAQNEIUNHU-SFYZADRCSA-N 0 0 186.255 0.825 10 0 ACAERN C[C@@H]1CC[C@]2(CO1)NC(=O)N=C2N 401365305 346604457 /nfs/dbraw/zinc/60/44/57/346604457.db2.gz DNWLHVHYPARSIJ-SVGQVSJJSA-N 0 0 183.211 0.214 10 0 ACAERN CNC(=O)N(C)[C@H]1CC[C@H](C)OC1 401360830 346604478 /nfs/dbraw/zinc/60/44/78/346604478.db2.gz CMGJOAQNEIUNHU-YUMQZZPRSA-N 0 0 186.255 0.825 10 0 ACAERN C[C@@H]1C[C@@]2(C[NH2+]C[C@H]2C(=O)[O-])CO1 401363753 346604481 /nfs/dbraw/zinc/60/44/81/346604481.db2.gz IJNRGPHTJDWODI-BKPPORCPSA-N 0 0 185.223 0.086 10 0 ACAERN CNC(=O)N(C)[C@@H]1CC[C@@H](C)OC1 401360825 346604518 /nfs/dbraw/zinc/60/45/18/346604518.db2.gz CMGJOAQNEIUNHU-HTQZYQBOSA-N 0 0 186.255 0.825 10 0 ACAERN C[C@@H]1C[C@@]2(C[NH2+]C[C@@H]2C(=O)[O-])CO1 401363760 346604567 /nfs/dbraw/zinc/60/45/67/346604567.db2.gz IJNRGPHTJDWODI-ZXFLCMHBSA-N 0 0 185.223 0.086 10 0 ACAERN C[C@@H]1C[C@]2(C[NH2+]C[C@@H]2C(=O)[O-])CO1 401363739 346604569 /nfs/dbraw/zinc/60/45/69/346604569.db2.gz IJNRGPHTJDWODI-BHNWBGBOSA-N 0 0 185.223 0.086 10 0 ACAERN C[C@@H]1CC[C@@]2(CO1)NC(=O)N=C2N 401365317 346604573 /nfs/dbraw/zinc/60/45/73/346604573.db2.gz DNWLHVHYPARSIJ-XRGYYRRGSA-N 0 0 183.211 0.214 10 0 ACAERN CNC(=O)N(C)[C@@H]1CC[C@H](C)OC1 401360826 346604577 /nfs/dbraw/zinc/60/45/77/346604577.db2.gz CMGJOAQNEIUNHU-JGVFFNPUSA-N 0 0 186.255 0.825 10 0 ACAERN C[C@H]1CC[C@]2(CO1)NC(=O)N=C2N 401365320 346604584 /nfs/dbraw/zinc/60/45/84/346604584.db2.gz DNWLHVHYPARSIJ-YLWLKBPMSA-N 0 0 183.211 0.214 10 0 ACAERN C[C@@H]1CC[C@H](N2CCC(=O)C2)CO1 401391456 346604954 /nfs/dbraw/zinc/60/49/54/346604954.db2.gz NQDHHYYXAACMQY-BDAKNGLRSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@H]1C[C@@]2(CO1)CC(=O)CCO2 401371341 346605089 /nfs/dbraw/zinc/60/50/89/346605089.db2.gz JZYYSQISIQVZKF-CBAPKCEASA-N 0 0 170.208 0.914 10 0 ACAERN C[C@H]1C[C@H](N2CN=NC2=S)CO1 401392037 346605248 /nfs/dbraw/zinc/60/52/48/346605248.db2.gz LFKIEYJKIRTJNY-WDSKDSINSA-N 0 0 185.252 0.917 10 0 ACAERN C[C@H]1C[C@]2(CO1)CC(=O)CCO2 401371342 346605263 /nfs/dbraw/zinc/60/52/63/346605263.db2.gz JZYYSQISIQVZKF-IONNQARKSA-N 0 0 170.208 0.914 10 0 ACAERN C[C@H]1CC[C@H](N2CCC(=O)C2)CO1 401391459 346605276 /nfs/dbraw/zinc/60/52/76/346605276.db2.gz NQDHHYYXAACMQY-IUCAKERBSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1C[C@@H](N2CN=NC2=S)CO1 401392032 346605283 /nfs/dbraw/zinc/60/52/83/346605283.db2.gz LFKIEYJKIRTJNY-PHDIDXHHSA-N 0 0 185.252 0.917 10 0 ACAERN C[C@@H]1C[C@]2(CO1)CC(=O)CCO2 401371343 346605285 /nfs/dbraw/zinc/60/52/85/346605285.db2.gz JZYYSQISIQVZKF-VXNVDRBHSA-N 0 0 170.208 0.914 10 0 ACAERN C[C@@H]1CC[C@@H](N2CCC(=O)C2)CO1 401391461 346605326 /nfs/dbraw/zinc/60/53/26/346605326.db2.gz NQDHHYYXAACMQY-RKDXNWHRSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@H]1C[C@@H](N2CN=NC2=S)CO1 401392029 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173.212 0.228 10 0 ACAERN C[C@@H]1CC[C@](N)(c2ncon2)CO1 401609933 346613100 /nfs/dbraw/zinc/61/31/00/346613100.db2.gz JOVAJLKFNJSFAT-HTRCEHHLSA-N 0 0 183.211 0.423 10 0 ACAERN C[C@@H]1CC[C@@]2(CNC(=O)CO2)CO1 401583988 346613118 /nfs/dbraw/zinc/61/31/18/346613118.db2.gz ROGXVNJYTSKZBK-VXNVDRBHSA-N 0 0 185.223 0.071 10 0 ACAERN Cc1nc([C@]2(N)CO[C@H](C)C2)no1 401617051 346613128 /nfs/dbraw/zinc/61/31/28/346613128.db2.gz NQCGAMFVFBLIBB-SVGQVSJJSA-N 0 0 183.211 0.341 10 0 ACAERN C[C@H]1C[C@](N)(c2ncon2)CO1 401612236 346613136 /nfs/dbraw/zinc/61/31/36/346613136.db2.gz KWZLNHWBHKYWOU-CAHLUQPWSA-N 0 0 169.184 0.032 10 0 ACAERN C[C@H]1CC[C@]2(CNC(=O)CO2)CO1 401583985 346613153 /nfs/dbraw/zinc/61/31/53/346613153.db2.gz ROGXVNJYTSKZBK-CBAPKCEASA-N 0 0 185.223 0.071 10 0 ACAERN C[C@H]1CC[C@@](N)(c2ncon2)CO1 401609937 346613165 /nfs/dbraw/zinc/61/31/65/346613165.db2.gz JOVAJLKFNJSFAT-XPUUQOCRSA-N 0 0 183.211 0.423 10 0 ACAERN Cc1nc([C@@]2(N)CO[C@@H](C)C2)no1 401617053 346613192 /nfs/dbraw/zinc/61/31/92/346613192.db2.gz NQCGAMFVFBLIBB-XNCJUZBTSA-N 0 0 183.211 0.341 10 0 ACAERN C[C@@H]1C[C@](N)(c2ncon2)CO1 401612395 346613238 /nfs/dbraw/zinc/61/32/38/346613238.db2.gz KWZLNHWBHKYWOU-IYSWYEEDSA-N 0 0 169.184 0.032 10 0 ACAERN Cc1nc([C@@]2(N)CO[C@H](C)C2)no1 401617054 346613244 /nfs/dbraw/zinc/61/32/44/346613244.db2.gz NQCGAMFVFBLIBB-XRGYYRRGSA-N 0 0 183.211 0.341 10 0 ACAERN CNC(=S)N[C@H]1CC[C@H](C)OC1 401600136 346613251 /nfs/dbraw/zinc/61/32/51/346613251.db2.gz DHHZADBUHFTLIO-BQBZGAKWSA-N 0 0 188.296 0.648 10 0 ACAERN C[C@H]1CC[C@](N)(c2ncon2)CO1 401609934 346613254 /nfs/dbraw/zinc/61/32/54/346613254.db2.gz JOVAJLKFNJSFAT-POYBYMJQSA-N 0 0 183.211 0.423 10 0 ACAERN C[C@@H]1CC[C@@](N)(c2ncon2)CO1 401609935 346613266 /nfs/dbraw/zinc/61/32/66/346613266.db2.gz JOVAJLKFNJSFAT-SVRRBLITSA-N 0 0 183.211 0.423 10 0 ACAERN Cc1nc([C@]2(N)CO[C@@H](C)C2)no1 401617055 346613300 /nfs/dbraw/zinc/61/33/00/346613300.db2.gz NQCGAMFVFBLIBB-YLWLKBPMSA-N 0 0 183.211 0.341 10 0 ACAERN C[C@H]1CC[C@@]2(CNC(=O)CO2)CO1 401583987 346613307 /nfs/dbraw/zinc/61/33/07/346613307.db2.gz ROGXVNJYTSKZBK-IONNQARKSA-N 0 0 185.223 0.071 10 0 ACAERN C[C@@H]1C[C@@](N)(c2ncon2)CO1 401612396 346613325 /nfs/dbraw/zinc/61/33/25/346613325.db2.gz KWZLNHWBHKYWOU-VDTYLAMSSA-N 0 0 169.184 0.032 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](C)OC1 401613768 346613339 /nfs/dbraw/zinc/61/33/39/346613339.db2.gz LRUBZHKYLKOIKD-XPUUQOCRSA-N 0 0 173.212 0.228 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](C)OC1 401613555 346613359 /nfs/dbraw/zinc/61/33/59/346613359.db2.gz LRUBZHKYLKOIKD-SVRRBLITSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@H]1CC[C@@H](NC(N)=S)CO1 401622817 346613580 /nfs/dbraw/zinc/61/35/80/346613580.db2.gz RIVMXEVPIDJOMP-PHDIDXHHSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H]1CC[C@H](NC(N)=S)CO1 401622819 346613710 /nfs/dbraw/zinc/61/37/10/346613710.db2.gz RIVMXEVPIDJOMP-RITPCOANSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@H]1CC[C@H](NC(N)=S)CO1 401622820 346613723 /nfs/dbraw/zinc/61/37/23/346613723.db2.gz RIVMXEVPIDJOMP-WDSKDSINSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@H]1CC[C@@H](NC(N)=S)CO1 401622816 346613857 /nfs/dbraw/zinc/61/38/57/346613857.db2.gz RIVMXEVPIDJOMP-NTSWFWBYSA-N 0 0 174.269 0.387 10 0 ACAERN C[C@@H](NN)C1CCSCC1 401641424 346613901 /nfs/dbraw/zinc/61/39/01/346613901.db2.gz FMFRGVMGJPEZAY-ZCFIWIBFSA-N 0 0 160.286 0.981 10 0 ACAERN C[C@H](NN)C1CCSCC1 401641420 346613913 /nfs/dbraw/zinc/61/39/13/346613913.db2.gz FMFRGVMGJPEZAY-LURJTMIESA-N 0 0 160.286 0.981 10 0 ACAERN C[C@@H]1C[C@H](N(C)C(N)=O)CO1 401648836 346614266 /nfs/dbraw/zinc/61/42/66/346614266.db2.gz FDFXGIQIXJDAHP-RITPCOANSA-N 0 0 158.201 0.174 10 0 ACAERN Cn1cncc1CCNC#N 401653695 346614403 /nfs/dbraw/zinc/61/44/03/346614403.db2.gz RSVFZYMZOGGUGR-UHFFFAOYSA-N 0 0 150.185 0.033 10 0 ACAERN C[C@H]1C[C@H](N(C)C(N)=O)CO1 401648838 346614423 /nfs/dbraw/zinc/61/44/23/346614423.db2.gz FDFXGIQIXJDAHP-WDSKDSINSA-N 0 0 158.201 0.174 10 0 ACAERN C[C@H]1C[C@@H](N(C)C(N)=O)CO1 401648828 346614481 /nfs/dbraw/zinc/61/44/81/346614481.db2.gz FDFXGIQIXJDAHP-NTSWFWBYSA-N 0 0 158.201 0.174 10 0 ACAERN C[C@@H]1C[C@@H](N(C)C(N)=O)CO1 401648834 346614549 /nfs/dbraw/zinc/61/45/49/346614549.db2.gz FDFXGIQIXJDAHP-PHDIDXHHSA-N 0 0 158.201 0.174 10 0 ACAERN CC(F)(F)c1noc(C=O)n1 401665273 346614991 /nfs/dbraw/zinc/61/49/91/346614991.db2.gz GXGBGGZJLYSOBE-UHFFFAOYSA-N 0 0 162.095 0.994 10 0 ACAERN CO[C@@]1(CO)CCCN(C(C)=O)C1 401689465 346615611 /nfs/dbraw/zinc/61/56/11/346615611.db2.gz ZTSKNBAPDGTROG-VIFPVBQESA-N 0 0 187.239 0.006 10 0 ACAERN Cn1cncc1C[C@@H]1CSCC1=O 401705090 346615615 /nfs/dbraw/zinc/61/56/15/346615615.db2.gz RDXUKJKKPYTBBM-SSDOTTSWSA-N 0 0 196.275 0.895 10 0 ACAERN CO[C@]1(CO)CCCN(C(C)=O)C1 401689463 346615775 /nfs/dbraw/zinc/61/57/75/346615775.db2.gz ZTSKNBAPDGTROG-SECBINFHSA-N 0 0 187.239 0.006 10 0 ACAERN Cn1cncc1C[C@H]1CSCC1=O 401705091 346615879 /nfs/dbraw/zinc/61/58/79/346615879.db2.gz RDXUKJKKPYTBBM-ZETCQYMHSA-N 0 0 196.275 0.895 10 0 ACAERN Cn1cncc1Cn1cc(N)cn1 401730830 346616250 /nfs/dbraw/zinc/61/62/50/346616250.db2.gz OHDJUVANLOCHLJ-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN Cn1cncc1C[C@@H]1CCNC1=O 401749835 346616412 /nfs/dbraw/zinc/61/64/12/346616412.db2.gz MSJCHHINVDYEPV-ZETCQYMHSA-N 0 0 179.223 0.099 10 0 ACAERN Cn1cncc1C[C@H]1CCNC1=O 401749834 346616590 /nfs/dbraw/zinc/61/65/90/346616590.db2.gz MSJCHHINVDYEPV-SSDOTTSWSA-N 0 0 179.223 0.099 10 0 ACAERN CCC(=O)Cc1cncn1C 401766292 346617104 /nfs/dbraw/zinc/61/71/04/346617104.db2.gz LTYVZTWOFVUBBV-UHFFFAOYSA-N 0 0 152.197 0.942 10 0 ACAERN C[C@H]1CC[C@H](O)C[N@H+]1[C@@H](C)C(=O)[O-] 401820384 346618980 /nfs/dbraw/zinc/61/89/80/346618980.db2.gz DDDVWPVLJFPWDG-FXQIFTODSA-N 0 0 187.239 0.305 10 0 ACAERN C[C@H]1CC[C@H](O)C[N@H+]1[C@H](C)C(=O)[O-] 401820387 346619163 /nfs/dbraw/zinc/61/91/63/346619163.db2.gz DDDVWPVLJFPWDG-RNJXMRFFSA-N 0 0 187.239 0.305 10 0 ACAERN C[C@H]1C[C@@H]([NH+]2CC(C(=O)[O-])C2)CO1 401844644 346619567 /nfs/dbraw/zinc/61/95/67/346619567.db2.gz WGDMUJWKWJPCPD-POYBYMJQSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@H]1C[C@H]([NH+]2CC(C(=O)[O-])C2)CO1 401844646 346619591 /nfs/dbraw/zinc/61/95/91/346619591.db2.gz WGDMUJWKWJPCPD-XPUUQOCRSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@@H]1C[C@@H]([NH+]2CC(C(=O)[O-])C2)CO1 401844643 346619666 /nfs/dbraw/zinc/61/96/66/346619666.db2.gz WGDMUJWKWJPCPD-HTRCEHHLSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@@H]1C[C@H]([NH+]2CC(C(=O)[O-])C2)CO1 401844645 346619679 /nfs/dbraw/zinc/61/96/79/346619679.db2.gz WGDMUJWKWJPCPD-SVRRBLITSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@H]1C[C@](C(=O)[O-])([NH+](C)C)CO1 401861289 346620116 /nfs/dbraw/zinc/62/01/16/346620116.db2.gz IFKOLLAEASEAGO-XPUUQOCRSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@@H]1C[C@@](C(=O)[O-])([NH+](C)C)CO1 401861285 346620248 /nfs/dbraw/zinc/62/02/48/346620248.db2.gz IFKOLLAEASEAGO-HTRCEHHLSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@H]1C[C@@](C(=O)[O-])([NH+](C)C)CO1 401861287 346620358 /nfs/dbraw/zinc/62/03/58/346620358.db2.gz IFKOLLAEASEAGO-POYBYMJQSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@@H]1C[C@](C(=O)[O-])([NH+](C)C)CO1 401861288 346620440 /nfs/dbraw/zinc/62/04/40/346620440.db2.gz IFKOLLAEASEAGO-SVRRBLITSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@@H]1CC[C@](C(=O)[O-])([NH+](C)C)CO1 401888599 346622416 /nfs/dbraw/zinc/62/24/16/346622416.db2.gz RAFXDPBURGTWOX-APPZFPTMSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@@H]1CC[C@@](C(=O)[O-])([NH+](C)C)CO1 401888605 346622463 /nfs/dbraw/zinc/62/24/63/346622463.db2.gz RAFXDPBURGTWOX-VXNVDRBHSA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H]1CC[C@](C(=O)[O-])([NH+](C)C)CO1 401888601 346622490 /nfs/dbraw/zinc/62/24/90/346622490.db2.gz RAFXDPBURGTWOX-CBAPKCEASA-N 0 0 187.239 0.570 10 0 ACAERN C[C@H]1CC[C@@](C(=O)[O-])([NH+](C)C)CO1 401888602 346622550 /nfs/dbraw/zinc/62/25/50/346622550.db2.gz RAFXDPBURGTWOX-IONNQARKSA-N 0 0 187.239 0.570 10 0 ACAERN CC(C)[N@@H+]1C[C@H](O)C[C@@H](C(=O)[O-])C1 401909182 346623700 /nfs/dbraw/zinc/62/37/00/346623700.db2.gz VRGVCBNGQRZDKS-HTQZYQBOSA-N 0 0 187.239 0.162 10 0 ACAERN CC(C)[N@H+]1C[C@@H](C(=O)[O-])C[C@@H](O)C1 401909183 346623793 /nfs/dbraw/zinc/62/37/93/346623793.db2.gz VRGVCBNGQRZDKS-JGVFFNPUSA-N 0 0 187.239 0.162 10 0 ACAERN CC(C)[N@@H+]1C[C@@H](O)C[C@H](C(=O)[O-])C1 401909187 346623801 /nfs/dbraw/zinc/62/38/01/346623801.db2.gz VRGVCBNGQRZDKS-YUMQZZPRSA-N 0 0 187.239 0.162 10 0 ACAERN CC(C)[N@@H+]1C[C@@H](O)C[C@@H](C(=O)[O-])C1 401909185 346624038 /nfs/dbraw/zinc/62/40/38/346624038.db2.gz VRGVCBNGQRZDKS-SFYZADRCSA-N 0 0 187.239 0.162 10 0 ACAERN NC(=S)c1cncc(NC2CC2)n1 401950657 346625077 /nfs/dbraw/zinc/62/50/77/346625077.db2.gz LFJVDRCORMYNPV-UHFFFAOYSA-N 0 0 194.263 0.685 10 0 ACAERN C[C@@H]1C[C@H](Nc2cn[nH]c2)CO1 401940333 346625099 /nfs/dbraw/zinc/62/50/99/346625099.db2.gz FPWCDLSRZLKUIA-RQJHMYQMSA-N 0 0 167.212 0.999 10 0 ACAERN C[C@H]1C[C@H](Nc2cn[nH]c2)CO1 401940328 346625103 /nfs/dbraw/zinc/62/51/03/346625103.db2.gz FPWCDLSRZLKUIA-BQBZGAKWSA-N 0 0 167.212 0.999 10 0 ACAERN C[C@@H]1C[C@@H](Nc2cn[nH]c2)CO1 401940331 346625176 /nfs/dbraw/zinc/62/51/76/346625176.db2.gz FPWCDLSRZLKUIA-RNFRBKRXSA-N 0 0 167.212 0.999 10 0 ACAERN C=CC(=O)N[C@@H]1CC[C@H](C)OC1 401987363 346625731 /nfs/dbraw/zinc/62/57/31/346625731.db2.gz AKDYJOZAJUNOPP-JGVFFNPUSA-N 0 0 169.224 0.856 10 0 ACAERN Cn1[nH]c(C2CCSCC2)nc1=N 401960522 346625753 /nfs/dbraw/zinc/62/57/53/346625753.db2.gz NSLURRCXMJXHOO-UHFFFAOYSA-N 0 0 198.295 0.838 10 0 ACAERN C=CC(=O)N[C@H]1CC[C@H](C)OC1 401987387 346625871 /nfs/dbraw/zinc/62/58/71/346625871.db2.gz AKDYJOZAJUNOPP-YUMQZZPRSA-N 0 0 169.224 0.856 10 0 ACAERN C=CC(=O)N[C@@H]1CC[C@@H](C)OC1 401987362 346625911 /nfs/dbraw/zinc/62/59/11/346625911.db2.gz AKDYJOZAJUNOPP-HTQZYQBOSA-N 0 0 169.224 0.856 10 0 ACAERN NC(=S)c1cncc(N2CCC2)n1 401969117 346625989 /nfs/dbraw/zinc/62/59/89/346625989.db2.gz XSKFDJGSUHKZGQ-UHFFFAOYSA-N 0 0 194.263 0.321 10 0 ACAERN C=CC(=O)N[C@H]1CC[C@@H](C)OC1 401987364 346625995 /nfs/dbraw/zinc/62/59/95/346625995.db2.gz AKDYJOZAJUNOPP-SFYZADRCSA-N 0 0 169.224 0.856 10 0 ACAERN C[C@H]1C[C@H](Nc2cnnn2C)CO1 402063268 346626854 /nfs/dbraw/zinc/62/68/54/346626854.db2.gz VAVYTXGPIKHAMN-BQBZGAKWSA-N 0 0 182.227 0.404 10 0 ACAERN C[C@@H]1C[C@H](Nc2cnnn2C)CO1 402063276 346626884 /nfs/dbraw/zinc/62/68/84/346626884.db2.gz VAVYTXGPIKHAMN-RQJHMYQMSA-N 0 0 182.227 0.404 10 0 ACAERN C[C@@H]1C[C@@H](Nc2cnnn2C)CO1 402063274 346627052 /nfs/dbraw/zinc/62/70/52/346627052.db2.gz VAVYTXGPIKHAMN-RNFRBKRXSA-N 0 0 182.227 0.404 10 0 ACAERN C[C@H]1C[C@@H](Nc2cnnn2C)CO1 402063273 346627151 /nfs/dbraw/zinc/62/71/51/346627151.db2.gz VAVYTXGPIKHAMN-NKWVEPMBSA-N 0 0 182.227 0.404 10 0 ACAERN NC(=O)NC(=O)C1CCSCC1 402162381 346627610 /nfs/dbraw/zinc/62/76/10/346627610.db2.gz REVUVAUMGUHCNG-UHFFFAOYSA-N 0 0 188.252 0.325 10 0 ACAERN NS(=O)(=O)C[C@@H]1CC=CCC1 402110659 346627886 /nfs/dbraw/zinc/62/78/86/346627886.db2.gz ARZXVUMSQSLAON-SSDOTTSWSA-N 0 0 175.253 0.631 10 0 ACAERN NS(=O)(=O)C[C@H]1CC=CCC1 402110661 346627716 /nfs/dbraw/zinc/62/77/16/346627716.db2.gz ARZXVUMSQSLAON-ZETCQYMHSA-N 0 0 175.253 0.631 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CO[C@H](C)C1 402203686 346628220 /nfs/dbraw/zinc/62/82/20/346628220.db2.gz HIIPCQNKKJMXHE-ZGNIKFQOSA-N 0 0 169.224 0.856 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CO[C@@H](C)C1 402203681 346628464 /nfs/dbraw/zinc/62/84/64/346628464.db2.gz HIIPCQNKKJMXHE-HENSLRDNSA-N 0 0 169.224 0.856 10 0 ACAERN OCc1nnc(C2CCSCC2)[nH]1 402356603 346628838 /nfs/dbraw/zinc/62/88/38/346628838.db2.gz BKORNUKESMNSQQ-UHFFFAOYSA-N 0 0 199.279 0.908 10 0 ACAERN O=C1CSC([C@@H]2CNCCO2)=N1 402330138 346628898 /nfs/dbraw/zinc/62/88/98/346628898.db2.gz YFMYPOYJTQCMCF-YFKPBYRVSA-N 0 0 186.236 0.510 10 0 ACAERN O=C1CSC([C@H]2CNCCO2)=N1 402330134 346628938 /nfs/dbraw/zinc/62/89/38/346628938.db2.gz YFMYPOYJTQCMCF-RXMQYKEDSA-N 0 0 186.236 0.510 10 0 ACAERN C[C@@H]1C[C@@H](NC#N)CO1 402330034 346628988 /nfs/dbraw/zinc/62/89/88/346628988.db2.gz NQWPOAIZOWLCKH-PHDIDXHHSA-N 0 0 126.159 0.234 10 0 ACAERN C[C@H]1C[C@H](NC#N)CO1 402330037 346629001 /nfs/dbraw/zinc/62/90/01/346629001.db2.gz NQWPOAIZOWLCKH-WDSKDSINSA-N 0 0 126.159 0.234 10 0 ACAERN C[C@H]1C[C@@H](NC#N)CO1 402330033 346629005 /nfs/dbraw/zinc/62/90/05/346629005.db2.gz NQWPOAIZOWLCKH-NTSWFWBYSA-N 0 0 126.159 0.234 10 0 ACAERN C[C@@H]1C[C@H](NC#N)CO1 402330036 346629022 /nfs/dbraw/zinc/62/90/22/346629022.db2.gz NQWPOAIZOWLCKH-RITPCOANSA-N 0 0 126.159 0.234 10 0 ACAERN CC(=O)N[C@H]1CC[C@@H](C)OC1 402361629 346629608 /nfs/dbraw/zinc/62/96/08/346629608.db2.gz DBJCKEDPBMXJIO-SVRRBLITSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H]1CC[C@H](NC#N)CO1 402395057 346629630 /nfs/dbraw/zinc/62/96/30/346629630.db2.gz XODLFHIRTXFOLK-RQJHMYQMSA-N 0 0 140.186 0.625 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H](C)OC1 402361627 346629655 /nfs/dbraw/zinc/62/96/55/346629655.db2.gz DBJCKEDPBMXJIO-HTRCEHHLSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H]1CC[C@H](NC=O)CO1 402359735 346629691 /nfs/dbraw/zinc/62/96/91/346629691.db2.gz CMSXYLICRHWTSU-RQJHMYQMSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@@H]1CC[C@H](NC(=O)C(F)F)CO1 402379724 346629740 /nfs/dbraw/zinc/62/97/40/346629740.db2.gz LOLQWHUGFSGWOA-RITPCOANSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@H]1CC[C@@H](NC=O)CO1 402359732 346629771 /nfs/dbraw/zinc/62/97/71/346629771.db2.gz CMSXYLICRHWTSU-NKWVEPMBSA-N 0 0 143.186 0.300 10 0 ACAERN C[C@@H]1CC[C@@H](NC(=O)C(F)F)CO1 402379723 346629841 /nfs/dbraw/zinc/62/98/41/346629841.db2.gz LOLQWHUGFSGWOA-PHDIDXHHSA-N 0 0 193.193 0.935 10 0 ACAERN CC(=O)N[C@H]1CC[C@H](C)OC1 402361630 346629875 /nfs/dbraw/zinc/62/98/75/346629875.db2.gz DBJCKEDPBMXJIO-XPUUQOCRSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H]1CC[C@@H](NC#N)CO1 402395056 346629880 /nfs/dbraw/zinc/62/98/80/346629880.db2.gz XODLFHIRTXFOLK-RNFRBKRXSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1CC[C@H](NC#N)CO1 402395054 346629926 /nfs/dbraw/zinc/62/99/26/346629926.db2.gz XODLFHIRTXFOLK-BQBZGAKWSA-N 0 0 140.186 0.625 10 0 ACAERN C[C@H]1CC[C@H](NC(=O)C(F)F)CO1 402379726 346629999 /nfs/dbraw/zinc/62/99/99/346629999.db2.gz LOLQWHUGFSGWOA-WDSKDSINSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@H]1CC[C@@H](NC#N)CO1 402395055 346630009 /nfs/dbraw/zinc/63/00/09/346630009.db2.gz XODLFHIRTXFOLK-NKWVEPMBSA-N 0 0 140.186 0.625 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H](C)OC1 402361628 346630015 /nfs/dbraw/zinc/63/00/15/346630015.db2.gz DBJCKEDPBMXJIO-POYBYMJQSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@H]1CC[C@H](NC=O)CO1 402359730 346630043 /nfs/dbraw/zinc/63/00/43/346630043.db2.gz CMSXYLICRHWTSU-BQBZGAKWSA-N 0 0 143.186 0.300 10 0 ACAERN CSCCCC(=O)NC1COC1 402376516 346630046 /nfs/dbraw/zinc/63/00/46/346630046.db2.gz JLXUGGGBDYCADK-UHFFFAOYSA-N 0 0 189.280 0.645 10 0 ACAERN Cc1nocc1-c1nc(CN)no1 402543942 346630330 /nfs/dbraw/zinc/63/03/30/346630330.db2.gz AAACJSWJJMLLFR-UHFFFAOYSA-N 0 0 180.167 0.492 10 0 ACAERN Cc1nocc1C1N=NC(=S)N1N 402517953 346630345 /nfs/dbraw/zinc/63/03/45/346630345.db2.gz XJWXRMGCWKLHQC-UHFFFAOYSA-N 0 0 197.223 0.244 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@H]1c1ccoc1 402677081 346630877 /nfs/dbraw/zinc/63/08/77/346630877.db2.gz FVNVYHLKPZFAKF-BQBZGAKWSA-N 0 0 187.220 0.424 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]1c1ccoc1 402493079 346630499 /nfs/dbraw/zinc/63/04/99/346630499.db2.gz FVNVYHLKPZFAKF-NKWVEPMBSA-N 0 0 187.220 0.424 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]1c1ccccn1 402681407 346630941 /nfs/dbraw/zinc/63/09/41/346630941.db2.gz ZLFGTUFNNRXVTF-POYBYMJQSA-N 0 0 198.247 0.226 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]1c1cccnc1 402671875 346630966 /nfs/dbraw/zinc/63/09/66/346630966.db2.gz XJAVVDRIKRXZIL-JGVFFNPUSA-N 0 0 198.247 0.226 10 0 ACAERN Fc1nccnc1O[C@H]1CCOC1 402637355 346630988 /nfs/dbraw/zinc/63/09/88/346630988.db2.gz CTWLVMCKKPXOKZ-LURJTMIESA-N 0 0 184.170 0.783 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@@H]1c1ccoc1 402677086 346630990 /nfs/dbraw/zinc/63/09/90/346630990.db2.gz FVNVYHLKPZFAKF-RQJHMYQMSA-N 0 0 187.220 0.424 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1ccoc1 402677083 346630993 /nfs/dbraw/zinc/63/09/93/346630993.db2.gz FVNVYHLKPZFAKF-RNFRBKRXSA-N 0 0 187.220 0.424 10 0 ACAERN Cc1nocc1C(=O)NC1COC1 402651632 346630997 /nfs/dbraw/zinc/63/09/97/346630997.db2.gz MKHUJXZFZGRHQT-UHFFFAOYSA-N 0 0 182.179 0.112 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]1c1ccco1 402654001 346631005 /nfs/dbraw/zinc/63/10/05/346631005.db2.gz RKYADPITQXJHFH-CAHLUQPWSA-N 0 0 187.220 0.424 10 0 ACAERN CC(C)(C)[C@@H]1C[C@H]1S(N)(=O)=O 402597014 346631013 /nfs/dbraw/zinc/63/10/13/346631013.db2.gz BQXFYHYEEMNHPX-PHDIDXHHSA-N 0 0 177.269 0.710 10 0 ACAERN NC(=S)CCc1cnccn1 402600072 346631019 /nfs/dbraw/zinc/63/10/19/346631019.db2.gz JZZGMLILTYTKIP-UHFFFAOYSA-N 0 0 167.237 0.695 10 0 ACAERN CCNC(=O)c1conc1C 402636324 346631055 /nfs/dbraw/zinc/63/10/55/346631055.db2.gz GXBBOLDISHESNU-UHFFFAOYSA-N 0 0 154.169 0.733 10 0 ACAERN FCCNc1nccnc1F 402642645 346631057 /nfs/dbraw/zinc/63/10/57/346631057.db2.gz DEKSYVKOQDRQJL-UHFFFAOYSA-N 0 0 159.139 0.997 10 0 ACAERN Fc1nccnc1O[C@@H]1CCOC1 402637357 346631060 /nfs/dbraw/zinc/63/10/60/346631060.db2.gz CTWLVMCKKPXOKZ-ZCFIWIBFSA-N 0 0 184.170 0.783 10 0 ACAERN CN(C)c1nccnc1F 402641723 346631065 /nfs/dbraw/zinc/63/10/65/346631065.db2.gz CYIBYCVFBKIYFP-UHFFFAOYSA-N 0 0 141.149 0.682 10 0 ACAERN CC(C)(C)[C@H]1C[C@H]1S(N)(=O)=O 402754225 346631571 /nfs/dbraw/zinc/63/15/71/346631571.db2.gz BQXFYHYEEMNHPX-NTSWFWBYSA-N 0 0 177.269 0.710 10 0 ACAERN CC(C)(C)[C@@H]1C[C@@H]1S(N)(=O)=O 402754234 346631401 /nfs/dbraw/zinc/63/14/01/346631401.db2.gz BQXFYHYEEMNHPX-RITPCOANSA-N 0 0 177.269 0.710 10 0 ACAERN Fc1nccnc1N1CCC1 402699096 346631406 /nfs/dbraw/zinc/63/14/06/346631406.db2.gz IVAZQJDGDGILPT-UHFFFAOYSA-N 0 0 153.160 0.826 10 0 ACAERN Fc1nccnc1-n1ccnc1 402718288 346631420 /nfs/dbraw/zinc/63/14/20/346631420.db2.gz LZVUILMQPFQMHS-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN Fc1nccnc1-n1cncn1 402695075 346631481 /nfs/dbraw/zinc/63/14/81/346631481.db2.gz DOQBNANAFHSWPW-UHFFFAOYSA-N 0 0 165.131 0.196 10 0 ACAERN CC(=O)C1=NC(=O)CS1 402729362 346631530 /nfs/dbraw/zinc/63/15/30/346631530.db2.gz BUKZQDXQJNLLDM-UHFFFAOYSA-N 0 0 143.167 0.247 10 0 ACAERN CC(C)(C)[C@H]1C[C@@H]1S(N)(=O)=O 402754238 346631547 /nfs/dbraw/zinc/63/15/47/346631547.db2.gz BQXFYHYEEMNHPX-WDSKDSINSA-N 0 0 177.269 0.710 10 0 ACAERN CC1(O)CN(c2nccnc2F)C1 402708632 346631569 /nfs/dbraw/zinc/63/15/69/346631569.db2.gz QWFXGGLMNMDUPG-UHFFFAOYSA-N 0 0 183.186 0.187 10 0 ACAERN Fc1nccnc1-n1cccn1 402716524 346631574 /nfs/dbraw/zinc/63/15/74/346631574.db2.gz LHRBTXZGCYJBDV-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@@H]1c1ccncc1 402782254 346631984 /nfs/dbraw/zinc/63/19/84/346631984.db2.gz ODSGNTCXCDWDDC-SFYZADRCSA-N 0 0 198.247 0.226 10 0 ACAERN CNc1nccnc1F 402750474 346631613 /nfs/dbraw/zinc/63/16/13/346631613.db2.gz ZCCCJJSHGSDAJN-UHFFFAOYSA-N 0 0 127.122 0.657 10 0 ACAERN Cc1nocc1-c1nc(=N)n(C)[nH]1 402702727 346631693 /nfs/dbraw/zinc/63/16/93/346631693.db2.gz RXKADZSXJPCHJR-UHFFFAOYSA-N 0 0 179.183 0.191 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@H]1c1ccncc1 402782258 346631899 /nfs/dbraw/zinc/63/18/99/346631899.db2.gz ODSGNTCXCDWDDC-YUMQZZPRSA-N 0 0 198.247 0.226 10 0 ACAERN OCCSc1nccnc1F 402796733 346631937 /nfs/dbraw/zinc/63/19/37/346631937.db2.gz NJDWLUJJXHTHTO-UHFFFAOYSA-N 0 0 174.200 0.700 10 0 ACAERN C[C@@H]1C[C@@H](C)N2CC(=O)NC2=N1 402790515 346631939 /nfs/dbraw/zinc/63/19/39/346631939.db2.gz GRFQPOBWCAXDJM-PHDIDXHHSA-N 0 0 167.212 0.785 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1ccncc1 402782252 346631963 /nfs/dbraw/zinc/63/19/63/346631963.db2.gz ODSGNTCXCDWDDC-HTQZYQBOSA-N 0 0 198.247 0.226 10 0 ACAERN CC1=CC(N)=CN2CC(=O)N=C12 402793067 346632014 /nfs/dbraw/zinc/63/20/14/346632014.db2.gz IBHZQVOYPIXDAM-UHFFFAOYSA-N 0 0 163.180 0.931 10 0 ACAERN Nc1ncccc1C1=NC(=O)CS1 402785447 346632032 /nfs/dbraw/zinc/63/20/32/346632032.db2.gz YUBPSWWVPTYVIA-UHFFFAOYSA-N 0 0 193.231 0.684 10 0 ACAERN C[C@H]1C[C@@H](C)N2CC(=O)NC2=N1 402790513 346632039 /nfs/dbraw/zinc/63/20/39/346632039.db2.gz GRFQPOBWCAXDJM-NTSWFWBYSA-N 0 0 167.212 0.785 10 0 ACAERN [O-]C1=CN2CCC[NH+]=C2N1 402777067 346632064 /nfs/dbraw/zinc/63/20/64/346632064.db2.gz AYXDPQAWZGBTEX-UHFFFAOYSA-N 0 0 139.158 0.008 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1cccnc1 402801366 346632128 /nfs/dbraw/zinc/63/21/28/346632128.db2.gz XJAVVDRIKRXZIL-HTQZYQBOSA-N 0 0 198.247 0.226 10 0 ACAERN C[C@H]1C[C@H](C)N2CC(=O)NC2=N1 402790519 346632208 /nfs/dbraw/zinc/63/22/08/346632208.db2.gz GRFQPOBWCAXDJM-WDSKDSINSA-N 0 0 167.212 0.785 10 0 ACAERN C[C@H]1C[C@@H](C)N=C2NC(=O)CN21 402790517 346632216 /nfs/dbraw/zinc/63/22/16/346632216.db2.gz GRFQPOBWCAXDJM-RITPCOANSA-N 0 0 167.212 0.785 10 0 ACAERN Cc1nn2cc(O)nc2s1 402792547 346632263 /nfs/dbraw/zinc/63/22/63/346632263.db2.gz HRTFDVKAARMBOP-UHFFFAOYSA-N 0 0 155.182 0.805 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@@H]1c1cccnc1 402801368 346632296 /nfs/dbraw/zinc/63/22/96/346632296.db2.gz XJAVVDRIKRXZIL-SFYZADRCSA-N 0 0 198.247 0.226 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@@H]1c1ccccn1 402806883 346632584 /nfs/dbraw/zinc/63/25/84/346632584.db2.gz ZLFGTUFNNRXVTF-SVRRBLITSA-N 0 0 198.247 0.226 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1ccco1 402848106 346632570 /nfs/dbraw/zinc/63/25/70/346632570.db2.gz RKYADPITQXJHFH-IYSWYEEDSA-N 0 0 187.220 0.424 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1ccccn1 402806869 346632574 /nfs/dbraw/zinc/63/25/74/346632574.db2.gz ZLFGTUFNNRXVTF-HTRCEHHLSA-N 0 0 198.247 0.226 10 0 ACAERN C[C@@H](O)C1=NC(=O)CS1 402819043 346632579 /nfs/dbraw/zinc/63/25/79/346632579.db2.gz PPLDMHHNABVGDD-GSVOUGTGSA-N 0 0 145.183 0.902 10 0 ACAERN Fc1nccnc1N1CCOCC1 402813217 346632583 /nfs/dbraw/zinc/63/25/83/346632583.db2.gz FJIVKEIQOYBMOR-UHFFFAOYSA-N 0 0 183.186 0.452 10 0 ACAERN COC1CN(c2nccnc2F)C1 402814125 346632657 /nfs/dbraw/zinc/63/26/57/346632657.db2.gz FRTPURZCBMSDLF-UHFFFAOYSA-N 0 0 183.186 0.451 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@H]1c1ccco1 402848105 346632674 /nfs/dbraw/zinc/63/26/74/346632674.db2.gz RKYADPITQXJHFH-FSPLSTOPSA-N 0 0 187.220 0.424 10 0 ACAERN Fc1nccnc1Sc1nc[nH]n1 402816620 346632695 /nfs/dbraw/zinc/63/26/95/346632695.db2.gz WWXMLDPHIFIOIJ-UHFFFAOYSA-N 0 0 197.198 0.885 10 0 ACAERN NC(=O)c1cnn2cc(Cl)cnc12 402882455 346633211 /nfs/dbraw/zinc/63/32/11/346633211.db2.gz OBRHYBRMRKZQQK-UHFFFAOYSA-N 0 0 196.597 0.482 10 0 ACAERN CC(=O)[C@H](N)c1ccnn1C 402992147 346633228 /nfs/dbraw/zinc/63/32/28/346633228.db2.gz MTJBVWPQCHGFMR-ZETCQYMHSA-N 0 0 153.185 0.009 10 0 ACAERN NC(=O)Cc1ccc(F)cc1N 403119300 346633235 /nfs/dbraw/zinc/63/32/35/346633235.db2.gz MZTKYEIALBJPBN-UHFFFAOYSA-N 0 0 168.171 0.436 10 0 ACAERN CNC(=O)Cc1ccc(F)cc1N 403123979 346633244 /nfs/dbraw/zinc/63/32/44/346633244.db2.gz PBUJHKZSXAFXOH-UHFFFAOYSA-N 0 0 182.198 0.696 10 0 ACAERN COC(=O)c1cn2cc(O)nc2s1 402935820 346633279 /nfs/dbraw/zinc/63/32/79/346633279.db2.gz MERCNPOWNGGOMX-UHFFFAOYSA-N 0 0 198.203 0.888 10 0 ACAERN COC(=O)CC1=NC(=O)CS1 402952289 346633402 /nfs/dbraw/zinc/63/34/02/346633402.db2.gz SOIVYEAQPDJVLE-UHFFFAOYSA-N 0 0 173.193 0.564 10 0 ACAERN CC(=O)[C@@H](N)c1ccnn1C 402992146 346633408 /nfs/dbraw/zinc/63/34/08/346633408.db2.gz MTJBVWPQCHGFMR-SSDOTTSWSA-N 0 0 153.185 0.009 10 0 ACAERN NS(=O)(=O)CCC(F)(F)Cl 402967145 346633416 /nfs/dbraw/zinc/63/34/16/346633416.db2.gz YTPOBQIDKUOSIB-UHFFFAOYSA-N 0 0 193.602 0.497 10 0 ACAERN NNCCC(F)(F)Cl 402883152 346633504 /nfs/dbraw/zinc/63/35/04/346633504.db2.gz OJRWWMHOYFFEFC-UHFFFAOYSA-N 0 0 144.552 0.671 10 0 ACAERN O=CN[C@@H]1CC[C@H]2C[C@H]2C1 403198598 346633924 /nfs/dbraw/zinc/63/39/24/346633924.db2.gz AUCHBXWDDVKGAW-BIIVOSGPSA-N 0 0 139.198 0.921 10 0 ACAERN NC(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 403253880 346634252 /nfs/dbraw/zinc/63/42/52/346634252.db2.gz VLSKUSQEWSKKKF-LYFYHCNISA-N 0 0 154.213 0.843 10 0 ACAERN NNC[C@@H]1CC[C@@H]2C[C@@H]2C1 403249141 346634337 /nfs/dbraw/zinc/63/43/37/346634337.db2.gz UDIHRQUGQWCEQJ-PRJMDXOYSA-N 0 0 140.230 0.886 10 0 ACAERN NNC[C@@H]1CC[C@H]2C[C@H]2C1 403249138 346634344 /nfs/dbraw/zinc/63/43/44/346634344.db2.gz UDIHRQUGQWCEQJ-GJMOJQLCSA-N 0 0 140.230 0.886 10 0 ACAERN NC(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403253879 346634427 /nfs/dbraw/zinc/63/44/27/346634427.db2.gz VLSKUSQEWSKKKF-FSDSQADBSA-N 0 0 154.213 0.843 10 0 ACAERN N=NC(N)NC[C@@H]1CC[C@H]2C[C@H]2C1 403320312 346634735 /nfs/dbraw/zinc/63/47/35/346634735.db2.gz JSVMUVRBQDDICU-GJMOJQLCSA-N 0 0 182.271 0.410 10 0 ACAERN N=NC(N)NC[C@@H]1CC[C@@H]2C[C@@H]2C1 403320313 346634882 /nfs/dbraw/zinc/63/48/82/346634882.db2.gz JSVMUVRBQDDICU-PRJMDXOYSA-N 0 0 182.271 0.410 10 0 ACAERN N=NC(N)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403321068 346635226 /nfs/dbraw/zinc/63/52/26/346635226.db2.gz LBVOENYUBAOWEQ-FSDSQADBSA-N 0 0 168.244 0.163 10 0 ACAERN NS(=O)(=O)C[C@@H]1CC[C@@H]2C[C@@H]2C1 403333691 346635324 /nfs/dbraw/zinc/63/53/24/346635324.db2.gz DNSPYDBGFHKSDQ-PRJMDXOYSA-N 0 0 189.280 0.711 10 0 ACAERN NS(=O)(=O)C[C@@H]1CC[C@H]2C[C@H]2C1 403333689 346635396 /nfs/dbraw/zinc/63/53/96/346635396.db2.gz DNSPYDBGFHKSDQ-GJMOJQLCSA-N 0 0 189.280 0.711 10 0 ACAERN N=NC(N)N[C@@H]1CC[C@H]2C[C@H]2C1 403321069 346635431 /nfs/dbraw/zinc/63/54/31/346635431.db2.gz LBVOENYUBAOWEQ-LYFYHCNISA-N 0 0 168.244 0.163 10 0 ACAERN NC(=O)NC(=O)[C@@H]1CC[C@H]2C[C@H]2C1 403380939 346635684 /nfs/dbraw/zinc/63/56/84/346635684.db2.gz FPDATOFBCSHZFR-XVMARJQXSA-N 0 0 182.223 0.618 10 0 ACAERN NC(=O)NC(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1 403380924 346635746 /nfs/dbraw/zinc/63/57/46/346635746.db2.gz FPDATOFBCSHZFR-FSDSQADBSA-N 0 0 182.223 0.618 10 0 ACAERN [NH3+]C1(C(=O)[O-])C[C@@H]2CC[C@H](C1)S2 403505629 346636241 /nfs/dbraw/zinc/63/62/41/346636241.db2.gz AJMDZSRLKOFVIN-OFWQXNEASA-N 0 0 187.264 0.827 10 0 ACAERN CN(C(N)=O)C1CCSCC1 403490059 346636413 /nfs/dbraw/zinc/63/64/13/346636413.db2.gz ARNIYVFBKKJULF-UHFFFAOYSA-N 0 0 174.269 0.893 10 0 ACAERN NNC1C[C@@H]2CC[C@H](C1)S2 403540636 346636949 /nfs/dbraw/zinc/63/69/49/346636949.db2.gz DLVQUKNYRMKEDF-DGUCWDHESA-N 0 0 158.270 0.876 10 0 ACAERN NC(=O)C1(O)C[C@@H]2CC[C@H](C1)S2 403604000 346637340 /nfs/dbraw/zinc/63/73/40/346637340.db2.gz KOBMOPIVPFHAEV-OFWQXNEASA-N 0 0 187.264 0.261 10 0 ACAERN NNC(=S)NC[C@@H]1CC[C@@H]2C[C@@H]2C1 403655202 346637826 /nfs/dbraw/zinc/63/78/26/346637826.db2.gz KPHVMVKZMPPISX-PRJMDXOYSA-N 0 0 199.323 0.760 10 0 ACAERN CN(C1CCSCC1)C(N)N=N 403624959 346637835 /nfs/dbraw/zinc/63/78/35/346637835.db2.gz RNOGQFLXDZVNLV-UHFFFAOYSA-N 0 0 188.300 0.212 10 0 ACAERN O=C1CNCN1[C@@H]1CC[C@H]2C[C@H]2C1 403658607 346637836 /nfs/dbraw/zinc/63/78/36/346637836.db2.gz SKRPBNHTOYKUHG-XHNCKOQMSA-N 0 0 180.251 0.564 10 0 ACAERN NNC(=S)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403668403 346637840 /nfs/dbraw/zinc/63/78/40/346637840.db2.gz NEAXSIFQWRHHPY-FSDSQADBSA-N 0 0 185.296 0.513 10 0 ACAERN NNC(=S)N[C@@H]1CC[C@H]2C[C@H]2C1 403668405 346638446 /nfs/dbraw/zinc/63/84/46/346638446.db2.gz NEAXSIFQWRHHPY-LYFYHCNISA-N 0 0 185.296 0.513 10 0 ACAERN CC[C@@H]1CN(C(N)=S)[C@H](C)CO1 403797095 346638949 /nfs/dbraw/zinc/63/89/49/346638949.db2.gz JWGSQQXUXMXEGD-RNFRBKRXSA-N 0 0 188.296 0.729 10 0 ACAERN CC[C@@H]1CN(C(N)=S)[C@@H](C)CO1 403797094 346638958 /nfs/dbraw/zinc/63/89/58/346638958.db2.gz JWGSQQXUXMXEGD-NKWVEPMBSA-N 0 0 188.296 0.729 10 0 ACAERN CC[C@H]1CN(C(N)=S)[C@@H](C)CO1 403797093 346638980 /nfs/dbraw/zinc/63/89/80/346638980.db2.gz JWGSQQXUXMXEGD-BQBZGAKWSA-N 0 0 188.296 0.729 10 0 ACAERN CC[C@H]1CN(C(N)=S)[C@H](C)CO1 403797096 346639000 /nfs/dbraw/zinc/63/90/00/346639000.db2.gz JWGSQQXUXMXEGD-RQJHMYQMSA-N 0 0 188.296 0.729 10 0 ACAERN CS(=O)(=O)C[C@H]1CCCC(=O)C1 403802659 346639053 /nfs/dbraw/zinc/63/90/53/346639053.db2.gz IQHVZXUUJRDYKS-ZETCQYMHSA-N 0 0 190.264 0.790 10 0 ACAERN O=C1CCC[C@@H](CN2CC(O)C2)C1 404027943 346639456 /nfs/dbraw/zinc/63/94/56/346639456.db2.gz RVNREUQXZXDHJY-MRVPVSSYSA-N 0 0 183.251 0.422 10 0 ACAERN NC(=O)N1CCC=C(Cl)C1 404205226 346639845 /nfs/dbraw/zinc/63/98/45/346639845.db2.gz TXHYDQPEMPCAPR-UHFFFAOYSA-N 0 0 160.604 0.894 10 0 ACAERN N#CNCCC1(O)CCCC1 404203292 346640125 /nfs/dbraw/zinc/64/01/25/346640125.db2.gz RBYHFLYCOZCION-UHFFFAOYSA-N 0 0 154.213 0.752 10 0 ACAERN N=NC(N)N1CCC=C(Cl)C1 404174095 346640126 /nfs/dbraw/zinc/64/01/26/346640126.db2.gz GAPPGAVZUGUQCB-UHFFFAOYSA-N 0 0 174.635 0.213 10 0 ACAERN NC(=O)[C@H](O)c1ccc(O)cc1F 404192018 346640134 /nfs/dbraw/zinc/64/01/34/346640134.db2.gz HYDPTGLMJWTZGV-SSDOTTSWSA-N 0 0 185.154 0.050 10 0 ACAERN O=C1NCCN1Cc1ccns1 404291900 346640522 /nfs/dbraw/zinc/64/05/22/346640522.db2.gz LNMNSQTVXVSHSX-UHFFFAOYSA-N 0 0 183.236 0.668 10 0 ACAERN C[S@](=O)N1CC[C@H](c2ncc[nH]2)C1 404259754 346640567 /nfs/dbraw/zinc/64/05/67/346640567.db2.gz CUAMDJFBZKZZTH-CPFSXVBKSA-N 0 0 199.279 0.493 10 0 ACAERN C[S@@](=O)N1CC[C@H](c2ncc[nH]2)C1 404259757 346640580 /nfs/dbraw/zinc/64/05/80/346640580.db2.gz CUAMDJFBZKZZTH-WPPNPWJKSA-N 0 0 199.279 0.493 10 0 ACAERN O=C1CCN(Cc2ccns2)C1=O 404286278 346640591 /nfs/dbraw/zinc/64/05/91/346640591.db2.gz RGRDBCSGLJPNED-UHFFFAOYSA-N 0 0 196.231 0.445 10 0 ACAERN NC(=O)[C@@H](N)c1ccc(O)cc1F 404259690 346640616 /nfs/dbraw/zinc/64/06/16/346640616.db2.gz QRWGBBHWBQHYRW-ZETCQYMHSA-N 0 0 184.170 0.016 10 0 ACAERN Cc1cc(CN2CCNC2=O)sn1 404282449 346640625 /nfs/dbraw/zinc/64/06/25/346640625.db2.gz FYIWCEAUCMWCTO-UHFFFAOYSA-N 0 0 197.263 0.977 10 0 ACAERN O=C1CCN(Cc2ccns2)C1 404294412 346640640 /nfs/dbraw/zinc/64/06/40/346640640.db2.gz WLYLKYVUANMFET-UHFFFAOYSA-N 0 0 182.248 0.918 10 0 ACAERN NC(=O)[C@H](N)c1ccc(O)cc1F 404259689 346640647 /nfs/dbraw/zinc/64/06/47/346640647.db2.gz QRWGBBHWBQHYRW-SSDOTTSWSA-N 0 0 184.170 0.016 10 0 ACAERN C[S@](=O)N1CC[C@@H](c2ncc[nH]2)C1 404259756 346640652 /nfs/dbraw/zinc/64/06/52/346640652.db2.gz CUAMDJFBZKZZTH-UHLUBPPHSA-N 0 0 199.279 0.493 10 0 ACAERN O=C1CC(=O)N(Cc2ccns2)C1 404281925 346640677 /nfs/dbraw/zinc/64/06/77/346640677.db2.gz OQCUHHHNDVQCEY-UHFFFAOYSA-N 0 0 196.231 0.445 10 0 ACAERN O=C1CN(Cc2ccns2)C(=O)N1 404277387 346640732 /nfs/dbraw/zinc/64/07/32/346640732.db2.gz BSLQHMFSCGKOPK-UHFFFAOYSA-N 0 0 197.219 0.195 10 0 ACAERN N#CNCc1ccns1 404296144 346640743 /nfs/dbraw/zinc/64/07/43/346640743.db2.gz DCFDIEKFZMOMIU-UHFFFAOYSA-N 0 0 139.183 0.714 10 0 ACAERN C[S@@](=O)N1CC[C@@H](c2ncc[nH]2)C1 404259755 346640757 /nfs/dbraw/zinc/64/07/57/346640757.db2.gz CUAMDJFBZKZZTH-FUXBKTLASA-N 0 0 199.279 0.493 10 0 ACAERN NC(=O)N1CC[C@@H](c2ncc[nH]2)C1 404308075 346641015 /nfs/dbraw/zinc/64/10/15/346641015.db2.gz TYTSEZHTTRGTAF-ZCFIWIBFSA-N 0 0 180.211 0.278 10 0 ACAERN Cc1cc(CNC=O)sn1 404327612 346641035 /nfs/dbraw/zinc/64/10/35/346641035.db2.gz AVIAOIDWUYFYRV-UHFFFAOYSA-N 0 0 156.210 0.698 10 0 ACAERN COC(=O)N1CC[C@@H](c2ncc[nH]2)C1 404307509 346641059 /nfs/dbraw/zinc/64/10/59/346641059.db2.gz SXJMWHZLESFPHM-SSDOTTSWSA-N 0 0 195.222 0.965 10 0 ACAERN N#CN1CC[C@@H](c2ncc[nH]2)C1 404374680 346641092 /nfs/dbraw/zinc/64/10/92/346641092.db2.gz SNIJLBHZDNRUFA-SSDOTTSWSA-N 0 0 162.196 0.680 10 0 ACAERN N#CN1CC[C@H](c2ncc[nH]2)C1 404374684 346641125 /nfs/dbraw/zinc/64/11/25/346641125.db2.gz SNIJLBHZDNRUFA-ZETCQYMHSA-N 0 0 162.196 0.680 10 0 ACAERN C[S@](=N)(=O)N1Cc2c[nH]nc2C1 404378030 346641212 /nfs/dbraw/zinc/64/12/12/346641212.db2.gz LHCUCAFKIWTSTC-GFCCVEGCSA-N 0 0 186.240 0.317 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1c1ccns1 404421009 346641771 /nfs/dbraw/zinc/64/17/71/346641771.db2.gz SFHWEOVXGHTMBX-YFKPBYRVSA-N 0 0 196.235 0.816 10 0 ACAERN N=C1NC(=O)[C@@H](c2ccns2)O1 404409340 346641773 /nfs/dbraw/zinc/64/17/73/346641773.db2.gz GYVOOMSMZBTYRM-SCSAIBSYSA-N 0 0 183.192 0.265 10 0 ACAERN Cc1cc([C@H]2OC(=N)NC2=O)sn1 404403563 346641774 /nfs/dbraw/zinc/64/17/74/346641774.db2.gz BEXLMTSXSNWFMV-RXMQYKEDSA-N 0 0 197.219 0.574 10 0 ACAERN NC(=S)N1CC[C@@H](c2ncc[nH]2)C1 404397508 346641742 /nfs/dbraw/zinc/64/17/42/346641742.db2.gz PLOIAZMYWJQPPJ-ZCFIWIBFSA-N 0 0 196.279 0.443 10 0 ACAERN Cc1cc([C@@H]2NC(=O)N=C2N)sn1 404416220 346641754 /nfs/dbraw/zinc/64/17/54/346641754.db2.gz NWBXSSJNTJGTHU-YFKPBYRVSA-N 0 0 196.235 0.783 10 0 ACAERN NC(=S)N1CC[C@H](c2ncc[nH]2)C1 404397506 346641766 /nfs/dbraw/zinc/64/17/66/346641766.db2.gz PLOIAZMYWJQPPJ-LURJTMIESA-N 0 0 196.279 0.443 10 0 ACAERN Cc1cc([C@@H]2OC(=N)NC2=O)sn1 404403565 346641769 /nfs/dbraw/zinc/64/17/69/346641769.db2.gz BEXLMTSXSNWFMV-YFKPBYRVSA-N 0 0 197.219 0.574 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1c1ccns1 404421005 346641827 /nfs/dbraw/zinc/64/18/27/346641827.db2.gz SFHWEOVXGHTMBX-RXMQYKEDSA-N 0 0 196.235 0.816 10 0 ACAERN N=C1NC(=O)[C@H](c2ccns2)O1 404409338 346641831 /nfs/dbraw/zinc/64/18/31/346641831.db2.gz GYVOOMSMZBTYRM-BYPYZUCNSA-N 0 0 183.192 0.265 10 0 ACAERN Cc1cc([C@H]2NC(=O)N=C2N)sn1 404416218 346641836 /nfs/dbraw/zinc/64/18/36/346641836.db2.gz NWBXSSJNTJGTHU-RXMQYKEDSA-N 0 0 196.235 0.783 10 0 ACAERN Cc1cc([C@@H]2NC(=N)NC2=O)sn1 404424821 346642275 /nfs/dbraw/zinc/64/22/75/346642275.db2.gz XQXRHLZYMJOVQC-YFKPBYRVSA-N 0 0 196.235 0.147 10 0 ACAERN Cc1nc([C@H](N)c2ccns2)no1 404429407 346642286 /nfs/dbraw/zinc/64/22/86/346642286.db2.gz HGNZSMVPZVYNRN-ZCFIWIBFSA-N 0 0 196.235 0.883 10 0 ACAERN Cc1cc([C@H](N)c2ncon2)sn1 404428075 346642334 /nfs/dbraw/zinc/64/23/34/346642334.db2.gz FRUFEGOQAUEBHE-LURJTMIESA-N 0 0 196.235 0.883 10 0 ACAERN Cc1cc([C@@H](N)c2ncon2)sn1 404428076 346642349 /nfs/dbraw/zinc/64/23/49/346642349.db2.gz FRUFEGOQAUEBHE-ZCFIWIBFSA-N 0 0 196.235 0.883 10 0 ACAERN NC(=S)c1ccns1 404441547 346642379 /nfs/dbraw/zinc/64/23/79/346642379.db2.gz XFHYWFYHJQMQQI-UHFFFAOYSA-N 0 0 144.224 0.777 10 0 ACAERN Cc1cc(CNC(N)=S)sn1 404439353 346642392 /nfs/dbraw/zinc/64/23/92/346642392.db2.gz FSZCMCLDDZBZOY-UHFFFAOYSA-N 0 0 187.293 0.785 10 0 ACAERN O=C1NC(=S)N[C@@H]1c1ccns1 404426370 346642406 /nfs/dbraw/zinc/64/24/06/346642406.db2.gz HZANCLOTALPVMT-SCSAIBSYSA-N 0 0 199.260 0.189 10 0 ACAERN NC1=NC(=O)N[C@H]1c1ccns1 404422932 346642465 /nfs/dbraw/zinc/64/24/65/346642465.db2.gz UORNQONQQDKGNJ-BYPYZUCNSA-N 0 0 182.208 0.474 10 0 ACAERN Cc1nc([C@@H](N)c2ccns2)no1 404429406 346642472 /nfs/dbraw/zinc/64/24/72/346642472.db2.gz HGNZSMVPZVYNRN-LURJTMIESA-N 0 0 196.235 0.883 10 0 ACAERN O=C1NC(=S)N[C@H]1c1ccns1 404426368 346642497 /nfs/dbraw/zinc/64/24/97/346642497.db2.gz HZANCLOTALPVMT-BYPYZUCNSA-N 0 0 199.260 0.189 10 0 ACAERN O=CNCc1ccns1 404426961 346642511 /nfs/dbraw/zinc/64/25/11/346642511.db2.gz ZXHQWIDEXDFUMG-UHFFFAOYSA-N 0 0 142.183 0.389 10 0 ACAERN NC1=NC(=O)N[C@@H]1c1ccns1 404422938 346642561 /nfs/dbraw/zinc/64/25/61/346642561.db2.gz UORNQONQQDKGNJ-SCSAIBSYSA-N 0 0 182.208 0.474 10 0 ACAERN Cc1cc([C@H]2NC(=N)NC2=O)sn1 404424820 346642633 /nfs/dbraw/zinc/64/26/33/346642633.db2.gz XQXRHLZYMJOVQC-RXMQYKEDSA-N 0 0 196.235 0.147 10 0 ACAERN CN(Cc1ccns1)C(N)=S 404450517 346642896 /nfs/dbraw/zinc/64/28/96/346642896.db2.gz IATNDWWCFCCOEC-UHFFFAOYSA-N 0 0 187.293 0.819 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccns1 404444019 346642900 /nfs/dbraw/zinc/64/29/00/346642900.db2.gz JGEZFLQDGBOWMX-RXMQYKEDSA-N 0 0 172.209 0.488 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccns1 404444021 346643096 /nfs/dbraw/zinc/64/30/96/346643096.db2.gz JGEZFLQDGBOWMX-YFKPBYRVSA-N 0 0 172.209 0.488 10 0 ACAERN NC1=NC(=O)O[C@@H]1c1ccns1 404447178 346643166 /nfs/dbraw/zinc/64/31/66/346643166.db2.gz FVQIVWRBRVPBGF-SCSAIBSYSA-N 0 0 183.192 0.901 10 0 ACAERN O=CN1CCC(c2cn[nH]c2)CC1 404447491 346643241 /nfs/dbraw/zinc/64/32/41/346643241.db2.gz AVQZEEFKXVPVBR-UHFFFAOYSA-N 0 0 179.223 0.746 10 0 ACAERN CC(=O)N1CC[C@H](c2ncc[nH]2)C1 404442879 346643270 /nfs/dbraw/zinc/64/32/70/346643270.db2.gz AVNXKYLUPYUAAS-QMMMGPOBSA-N 0 0 179.223 0.746 10 0 ACAERN NC1=NC(=O)O[C@H]1c1ccns1 404447172 346643308 /nfs/dbraw/zinc/64/33/08/346643308.db2.gz FVQIVWRBRVPBGF-BYPYZUCNSA-N 0 0 183.192 0.901 10 0 ACAERN CC(=O)N1CC[C@@H](c2ncc[nH]2)C1 404442878 346643408 /nfs/dbraw/zinc/64/34/08/346643408.db2.gz AVNXKYLUPYUAAS-MRVPVSSYSA-N 0 0 179.223 0.746 10 0 ACAERN NC(=S)NCc1ccns1 404457496 346643461 /nfs/dbraw/zinc/64/34/61/346643461.db2.gz NVZKYRKZJFYFPW-UHFFFAOYSA-N 0 0 173.266 0.476 10 0 ACAERN N[C@@H](c1ncon1)c1ccns1 404458501 346643618 /nfs/dbraw/zinc/64/36/18/346643618.db2.gz RFKZFJHRZOLXJV-RXMQYKEDSA-N 0 0 182.208 0.574 10 0 ACAERN N[C@H](c1ncon1)c1ccns1 404458503 346643689 /nfs/dbraw/zinc/64/36/89/346643689.db2.gz RFKZFJHRZOLXJV-YFKPBYRVSA-N 0 0 182.208 0.574 10 0 ACAERN Cc1cc(CNC(N)N=O)sn1 404457242 346644007 /nfs/dbraw/zinc/64/40/07/346644007.db2.gz RFFBLZRDGAWTOT-UHFFFAOYSA-N 0 0 186.240 0.455 10 0 ACAERN CNC(=O)NCc1ccns1 404469943 346644100 /nfs/dbraw/zinc/64/41/00/346644100.db2.gz LETIBAYNJWSLIL-UHFFFAOYSA-N 0 0 171.225 0.572 10 0 ACAERN NC(N=O)NCc1ccns1 404469550 346644326 /nfs/dbraw/zinc/64/43/26/346644326.db2.gz YXUMZXXXAADTLF-UHFFFAOYSA-N 0 0 172.213 0.146 10 0 ACAERN CNC(=S)NCc1ccns1 404464754 346644345 /nfs/dbraw/zinc/64/43/45/346644345.db2.gz UZFIFBCSHJDMSJ-UHFFFAOYSA-N 0 0 187.293 0.737 10 0 ACAERN O=CN1CC[C@H](c2ncc[nH]2)C1 404469432 346644399 /nfs/dbraw/zinc/64/43/99/346644399.db2.gz PKVQVPDLQPGZHW-ZETCQYMHSA-N 0 0 165.196 0.355 10 0 ACAERN O=CN1CC[C@@H](c2ncc[nH]2)C1 404469427 346644424 /nfs/dbraw/zinc/64/44/24/346644424.db2.gz PKVQVPDLQPGZHW-SSDOTTSWSA-N 0 0 165.196 0.355 10 0 ACAERN O=C1CC[C@@H](Cc2ccns2)N1 404471188 346644482 /nfs/dbraw/zinc/64/44/82/346644482.db2.gz YEOVLZWJBQYFSX-LURJTMIESA-N 0 0 182.248 0.964 10 0 ACAERN O=C1CC[C@H](Cc2ccns2)N1 404471190 346644529 /nfs/dbraw/zinc/64/45/29/346644529.db2.gz YEOVLZWJBQYFSX-ZCFIWIBFSA-N 0 0 182.248 0.964 10 0 ACAERN c1cc(CNC2COC2)sn1 404471545 346644531 /nfs/dbraw/zinc/64/45/31/346644531.db2.gz LYLJSBGDBBMNIB-UHFFFAOYSA-N 0 0 170.237 0.632 10 0 ACAERN NC(=O)NCc1ccns1 404473616 346644973 /nfs/dbraw/zinc/64/49/73/346644973.db2.gz OBQPSIIEDFAJOY-UHFFFAOYSA-N 0 0 157.198 0.311 10 0 ACAERN O=C1N[C@H](c2ccns2)CO1 404488480 346645387 /nfs/dbraw/zinc/64/53/87/346645387.db2.gz FIEASKPYACFWJR-BYPYZUCNSA-N 0 0 170.193 0.924 10 0 ACAERN NC(=O)C[C@@H](N)c1ccns1 404489869 346645389 /nfs/dbraw/zinc/64/53/89/346645389.db2.gz QVCNHLOZQILQJD-SCSAIBSYSA-N 0 0 171.225 0.018 10 0 ACAERN O=C1C/C(=C/c2ccns2)C(=O)N1 404490184 346645435 /nfs/dbraw/zinc/64/54/35/346645435.db2.gz HRAFOMRRDWHUBM-HYXAFXHYSA-N 0 0 194.215 0.573 10 0 ACAERN CN(Cc1ccns1)C(N)=O 404484551 346645501 /nfs/dbraw/zinc/64/55/01/346645501.db2.gz ZQPOBDSXTIXNRL-UHFFFAOYSA-N 0 0 171.225 0.654 10 0 ACAERN O=C1N[C@@H](c2ccns2)CO1 404488483 346645529 /nfs/dbraw/zinc/64/55/29/346645529.db2.gz FIEASKPYACFWJR-SCSAIBSYSA-N 0 0 170.193 0.924 10 0 ACAERN O=C1C[C@@H](c2ccns2)N1 404484400 346645560 /nfs/dbraw/zinc/64/55/60/346645560.db2.gz JKLWSCSIXOMBPA-BYPYZUCNSA-N 0 0 154.194 0.704 10 0 ACAERN Cc1cc(CNC(N)=O)sn1 404510938 346646020 /nfs/dbraw/zinc/64/60/20/346646020.db2.gz QNSSJAUETLOICS-UHFFFAOYSA-N 0 0 171.225 0.620 10 0 ACAERN Nc1ccnn1Cc1ccns1 404494020 346645940 /nfs/dbraw/zinc/64/59/40/346645940.db2.gz ZJXLMCSMTMAHLV-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN CNC(=O)NCc1cc(C)ns1 404505473 346645941 /nfs/dbraw/zinc/64/59/41/346645941.db2.gz LFTQHXNFZHMGJK-UHFFFAOYSA-N 0 0 185.252 0.881 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1ccns1 404499389 346645954 /nfs/dbraw/zinc/64/59/54/346645954.db2.gz VTODDDNQMMGKTI-RITPCOANSA-N 0 0 182.248 0.993 10 0 ACAERN O=C1NC(=O)[C@H](c2ccns2)N1 404506218 346645997 /nfs/dbraw/zinc/64/59/97/346645997.db2.gz MKCSHVKPMPCXFR-BYPYZUCNSA-N 0 0 183.192 0.024 10 0 ACAERN O=C1C[C@@H](c2ccns2)CN1 404497680 346646038 /nfs/dbraw/zinc/64/60/38/346646038.db2.gz UARVFWINLXMRIK-RXMQYKEDSA-N 0 0 168.221 0.747 10 0 ACAERN O=C1C[C@H](c2ccns2)CN1 404497681 346646068 /nfs/dbraw/zinc/64/60/68/346646068.db2.gz UARVFWINLXMRIK-YFKPBYRVSA-N 0 0 168.221 0.747 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1ccns1 404499387 346646088 /nfs/dbraw/zinc/64/60/88/346646088.db2.gz VTODDDNQMMGKTI-NTSWFWBYSA-N 0 0 182.248 0.993 10 0 ACAERN Cc1cc([C@@H]2NC(=O)NC2=O)sn1 404518981 346646333 /nfs/dbraw/zinc/64/63/33/346646333.db2.gz YWJMBWLXIAVJPG-YFKPBYRVSA-N 0 0 197.219 0.332 10 0 ACAERN CC(C)[S@](=N)(=O)N1CCNCC1 404566745 346646460 /nfs/dbraw/zinc/64/64/60/346646460.db2.gz CBCPHWMFYVXEPO-GFCCVEGCSA-N 0 0 191.300 0.262 10 0 ACAERN CC(C)[S@](N)(=O)=Nc1cn[nH]c1 404547674 346646354 /nfs/dbraw/zinc/64/63/54/346646354.db2.gz LCJDAIWTCJLCHT-GFCCVEGCSA-N 0 0 188.256 0.791 10 0 ACAERN CC[S@](N)(=O)=Nc1cn[nH]c1 404567636 346646389 /nfs/dbraw/zinc/64/63/89/346646389.db2.gz DOPVSPQNIGEALP-LLVKDONJSA-N 0 0 174.229 0.403 10 0 ACAERN CC(C)[S@@](N)(=O)=Nc1cn[nH]c1 404547675 346646408 /nfs/dbraw/zinc/64/64/08/346646408.db2.gz LCJDAIWTCJLCHT-LBPRGKRZSA-N 0 0 188.256 0.791 10 0 ACAERN CCC[S@@](=N)(=O)NC(N)=O 404563956 346646415 /nfs/dbraw/zinc/64/64/15/346646415.db2.gz YVSODLVPXLHZQM-JTQLQIEISA-N 0 0 165.218 0.026 10 0 ACAERN C[S@@](N)(=O)=Nc1cn[nH]c1 404580824 346646427 /nfs/dbraw/zinc/64/64/27/346646427.db2.gz ZQGQKNSDHSSRBH-JTQLQIEISA-N 0 0 160.202 0.013 10 0 ACAERN Cc1cnc(C)c(NN)c1 404572222 346646444 /nfs/dbraw/zinc/64/64/44/346646444.db2.gz CTMHTMGRVKEPPT-UHFFFAOYSA-N 0 0 137.186 0.984 10 0 ACAERN CC(C)[S@@](=N)(=O)N1CCNCC1 404566752 346646452 /nfs/dbraw/zinc/64/64/52/346646452.db2.gz CBCPHWMFYVXEPO-LBPRGKRZSA-N 0 0 191.300 0.262 10 0 ACAERN NC(=S)c1ccc(CO)cc1F 404530885 346646471 /nfs/dbraw/zinc/64/64/71/346646471.db2.gz WWQUKCURJAPXMR-UHFFFAOYSA-N 0 0 185.223 0.952 10 0 ACAERN Cc1cc([C@H]2NC(=O)NC2=O)sn1 404518979 346646478 /nfs/dbraw/zinc/64/64/78/346646478.db2.gz YWJMBWLXIAVJPG-RXMQYKEDSA-N 0 0 197.219 0.332 10 0 ACAERN CC[S@@](N)(=O)=Nc1cn[nH]c1 404567638 346646493 /nfs/dbraw/zinc/64/64/93/346646493.db2.gz DOPVSPQNIGEALP-NSHDSACASA-N 0 0 174.229 0.403 10 0 ACAERN CCC[S@](=N)(=O)NC(N)=O 404563957 346646534 /nfs/dbraw/zinc/64/65/34/346646534.db2.gz YVSODLVPXLHZQM-SNVBAGLBSA-N 0 0 165.218 0.026 10 0 ACAERN C[S@](N)(=O)=Nc1cn[nH]c1 404580825 346646571 /nfs/dbraw/zinc/64/65/71/346646571.db2.gz ZQGQKNSDHSSRBH-SNVBAGLBSA-N 0 0 160.202 0.013 10 0 ACAERN C[S@@](N)(=O)=NCc1cc[nH]c1 404560437 346646579 /nfs/dbraw/zinc/64/65/79/346646579.db2.gz VDFPPTCIIGMMTA-NSHDSACASA-N 0 0 173.241 0.486 10 0 ACAERN O=c1ccnc(-c2ccns2)[nH]1 404519694 346646584 /nfs/dbraw/zinc/64/65/84/346646584.db2.gz ZVJADOXKJFFRHD-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[S@](N)(=O)=NCc1cc[nH]c1 404560436 346646610 /nfs/dbraw/zinc/64/66/10/346646610.db2.gz VDFPPTCIIGMMTA-LLVKDONJSA-N 0 0 173.241 0.486 10 0 ACAERN C[S@@](=O)N1CCCc2n[nH]cc2C1 404588853 346646868 /nfs/dbraw/zinc/64/68/68/346646868.db2.gz HKWVKDAEFSREJN-CYBMUJFWSA-N 0 0 199.279 0.451 10 0 ACAERN O=c1cnc(-c2cnsc2)c[nH]1 404586529 346646873 /nfs/dbraw/zinc/64/68/73/346646873.db2.gz DVNHHOOBWDDUKI-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[S@@](N)(=O)=Nc1ccccc1O 404588539 346646880 /nfs/dbraw/zinc/64/68/80/346646880.db2.gz OZPHIJZFOARYHD-LBPRGKRZSA-N 0 0 186.236 0.995 10 0 ACAERN C[S@](N)(=O)=Nc1ccc(F)nc1 404596922 346646889 /nfs/dbraw/zinc/64/68/89/346646889.db2.gz YKKDEMGYVMFCCT-GFCCVEGCSA-N 0 0 189.215 0.824 10 0 ACAERN O=C(c1cnsc1)c1cn[nH]n1 404587281 346646923 /nfs/dbraw/zinc/64/69/23/346646923.db2.gz FQNPQRQNSXBVBE-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN O=C(c1cnsc1)c1nc[nH]n1 404600651 346646953 /nfs/dbraw/zinc/64/69/53/346646953.db2.gz WPSKJVDVSLCDGR-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN O=c1cncc(-c2cnsc2)[nH]1 404597048 346647098 /nfs/dbraw/zinc/64/70/98/346647098.db2.gz RPEFCFMDLIGDAM-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[S@@](N)(=O)=Nc1ccc(F)nc1 404596923 346647105 /nfs/dbraw/zinc/64/71/05/346647105.db2.gz YKKDEMGYVMFCCT-LBPRGKRZSA-N 0 0 189.215 0.824 10 0 ACAERN C[S@](=O)N1CCCc2n[nH]cc2C1 404588855 346647118 /nfs/dbraw/zinc/64/71/18/346647118.db2.gz HKWVKDAEFSREJN-ZDUSSCGKSA-N 0 0 199.279 0.451 10 0 ACAERN O=c1[nH]ccnc1-c1cnsc1 404593470 346647123 /nfs/dbraw/zinc/64/71/23/346647123.db2.gz NLNIBIUCZYBPIC-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[S@](N)(=O)=Nc1ccccc1O 404588537 346647153 /nfs/dbraw/zinc/64/71/53/346647153.db2.gz OZPHIJZFOARYHD-GFCCVEGCSA-N 0 0 186.236 0.995 10 0 ACAERN CC(=O)N1CCCc2n[nH]cc2C1 404615910 346647519 /nfs/dbraw/zinc/64/75/19/346647519.db2.gz JWVIOHOZLCRAQO-UHFFFAOYSA-N 0 0 179.223 0.704 10 0 ACAERN Cc1cnc(C)c(NC(N)N=N)c1 404616802 346647607 /nfs/dbraw/zinc/64/76/07/346647607.db2.gz WSVWEPLVDJEFGR-UHFFFAOYSA-N 0 0 179.227 0.508 10 0 ACAERN O=CN1CCCc2n[nH]cc2C1 404611971 346647776 /nfs/dbraw/zinc/64/77/76/346647776.db2.gz HJBLSEPWENTVNL-UHFFFAOYSA-N 0 0 165.196 0.314 10 0 ACAERN C[S@@](N)(=O)=Nc1cccc(F)n1 404650894 346648054 /nfs/dbraw/zinc/64/80/54/346648054.db2.gz RCHFXPGNXCXPRH-LBPRGKRZSA-N 0 0 189.215 0.824 10 0 ACAERN Nc1cc(-c2cnsc2)nc(N)n1 404639510 346648228 /nfs/dbraw/zinc/64/82/28/346648228.db2.gz BUMUEKRXXXYSEZ-UHFFFAOYSA-N 0 0 193.235 0.425 10 0 ACAERN O=C(c1cnsc1)[C@H]1COCCN1 404636859 346648287 /nfs/dbraw/zinc/64/82/87/346648287.db2.gz ACNMGKZBYPNIMM-SSDOTTSWSA-N 0 0 198.247 0.314 10 0 ACAERN O=C(c1cnsc1)[C@@H]1COCCN1 404636863 346648333 /nfs/dbraw/zinc/64/83/33/346648333.db2.gz ACNMGKZBYPNIMM-ZETCQYMHSA-N 0 0 198.247 0.314 10 0 ACAERN C[S@](N)(=O)=Nc1cccc(F)n1 404650893 346648351 /nfs/dbraw/zinc/64/83/51/346648351.db2.gz RCHFXPGNXCXPRH-GFCCVEGCSA-N 0 0 189.215 0.824 10 0 ACAERN C[C@@H](O)C(=O)c1cnsc1 404666240 346648509 /nfs/dbraw/zinc/64/85/09/346648509.db2.gz AFCADLQXMYCSGW-SCSAIBSYSA-N 0 0 157.194 0.707 10 0 ACAERN N[C@H](c1cnsc1)c1nc[nH]n1 404670060 346648515 /nfs/dbraw/zinc/64/85/15/346648515.db2.gz BGPNPISFBUTKJD-RXMQYKEDSA-N 0 0 181.224 0.309 10 0 ACAERN CC(C)[S@@](=N)(=O)NC(N)=O 404661901 346648577 /nfs/dbraw/zinc/64/85/77/346648577.db2.gz XTPNCQSSFOHRAX-JTQLQIEISA-N 0 0 165.218 0.025 10 0 ACAERN N[C@@H](c1cnsc1)c1nc[nH]n1 404670063 346648587 /nfs/dbraw/zinc/64/85/87/346648587.db2.gz BGPNPISFBUTKJD-YFKPBYRVSA-N 0 0 181.224 0.309 10 0 ACAERN Cn1cc(C(=O)c2cnsc2)nn1 404666335 346648694 /nfs/dbraw/zinc/64/86/94/346648694.db2.gz AHGXIWYMXFUNJQ-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN N[C@]1(C(=O)c2cnsc2)CCOC1 404669724 346648702 /nfs/dbraw/zinc/64/87/02/346648702.db2.gz BCHUYGLJNUJTTF-MRVPVSSYSA-N 0 0 198.247 0.444 10 0 ACAERN CC(C)[S@](=N)(=O)NC(N)=O 404661902 346648715 /nfs/dbraw/zinc/64/87/15/346648715.db2.gz XTPNCQSSFOHRAX-SNVBAGLBSA-N 0 0 165.218 0.025 10 0 ACAERN Cc1n[nH]c(C)c1N=[S@](C)(N)=O 404671465 346648734 /nfs/dbraw/zinc/64/87/34/346648734.db2.gz CROZLWFKUUOCDV-LBPRGKRZSA-N 0 0 188.256 0.630 10 0 ACAERN C[C@H](O)C(=O)c1cnsc1 404666235 346648791 /nfs/dbraw/zinc/64/87/91/346648791.db2.gz AFCADLQXMYCSGW-BYPYZUCNSA-N 0 0 157.194 0.707 10 0 ACAERN N[C@@]1(C(=O)c2cnsc2)CCOC1 404669725 346648837 /nfs/dbraw/zinc/64/88/37/346648837.db2.gz BCHUYGLJNUJTTF-QMMMGPOBSA-N 0 0 198.247 0.444 10 0 ACAERN Cc1n[nH]c(C)c1N=[S@@](C)(N)=O 404671464 346648888 /nfs/dbraw/zinc/64/88/88/346648888.db2.gz CROZLWFKUUOCDV-GFCCVEGCSA-N 0 0 188.256 0.630 10 0 ACAERN N[C@@H](c1cnsc1)c1cn[nH]n1 404687481 346649011 /nfs/dbraw/zinc/64/90/11/346649011.db2.gz MXSIXOXOPXLRFD-LURJTMIESA-N 0 0 181.224 0.309 10 0 ACAERN N[C@@H](c1cnsc1)c1ncc[nH]1 404688380 346649047 /nfs/dbraw/zinc/64/90/47/346649047.db2.gz NNYHPECXJWJJEU-LURJTMIESA-N 0 0 180.236 0.914 10 0 ACAERN CC(C)[S@](=N)(N)=O 404684862 346649172 /nfs/dbraw/zinc/64/91/72/346649172.db2.gz NSMSIEDPLVBJNX-UHFFFAOYSA-N 0 0 122.193 0.315 10 0 ACAERN N[C@H](c1cnsc1)c1cn[nH]n1 404687483 346649391 /nfs/dbraw/zinc/64/93/91/346649391.db2.gz MXSIXOXOPXLRFD-ZCFIWIBFSA-N 0 0 181.224 0.309 10 0 ACAERN N[C@H](c1cnsc1)c1ncc[nH]1 404688385 346649403 /nfs/dbraw/zinc/64/94/03/346649403.db2.gz NNYHPECXJWJJEU-ZCFIWIBFSA-N 0 0 180.236 0.914 10 0 ACAERN N#CN1CCCc2n[nH]cc2C1 404685779 346649436 /nfs/dbraw/zinc/64/94/36/346649436.db2.gz LLFMTMLOUOZVLW-UHFFFAOYSA-N 0 0 162.196 0.639 10 0 ACAERN NC(=O)N1CCCc2n[nH]cc2C1 404687175 346649525 /nfs/dbraw/zinc/64/95/25/346649525.db2.gz MTOVOENUTUYFMJ-UHFFFAOYSA-N 0 0 180.211 0.237 10 0 ACAERN C[S@](N)(=O)=Nc1cccnc1F 404731148 346649757 /nfs/dbraw/zinc/64/97/57/346649757.db2.gz VHHUPDAOQJISSR-GFCCVEGCSA-N 0 0 189.215 0.824 10 0 ACAERN C[S@@](N)(=O)=Nc1cccnc1F 404731150 346650018 /nfs/dbraw/zinc/65/00/18/346650018.db2.gz VHHUPDAOQJISSR-LBPRGKRZSA-N 0 0 189.215 0.824 10 0 ACAERN N=NC(N)N1CCCC(F)(F)C1 404774089 346650255 /nfs/dbraw/zinc/65/02/55/346650255.db2.gz KPBBHJCQRXFQFQ-UHFFFAOYSA-N 0 0 178.186 0.116 10 0 ACAERN NN[C@@H](c1cnsc1)C(F)F 404746775 346650263 /nfs/dbraw/zinc/65/02/63/346650263.db2.gz BHEDIMDGHIIPPZ-BYPYZUCNSA-N 0 0 179.195 0.913 10 0 ACAERN C[S@@](N)(=O)=Nc1ccc(=O)[nH]c1 404767774 346650272 /nfs/dbraw/zinc/65/02/72/346650272.db2.gz TYBRINHWPWQVQE-LBPRGKRZSA-N 0 0 187.224 0.390 10 0 ACAERN O[C@H](c1cnsc1)c1nc[nH]n1 404740198 346650278 /nfs/dbraw/zinc/65/02/78/346650278.db2.gz AZKLAXRZQHKPLR-RXMQYKEDSA-N 0 0 182.208 0.343 10 0 ACAERN C[S@](N)(=O)=Nc1ccc(O)cc1 404756808 346650300 /nfs/dbraw/zinc/65/03/00/346650300.db2.gz LQMXRFJMMUIBPE-GFCCVEGCSA-N 0 0 186.236 0.995 10 0 ACAERN C[S@](N)(=O)=Nc1cccc(O)c1 404742464 346650315 /nfs/dbraw/zinc/65/03/15/346650315.db2.gz BZNMKGYVULSTBQ-GFCCVEGCSA-N 0 0 186.236 0.995 10 0 ACAERN O[C@@H](c1cnsc1)c1nc[nH]n1 404740203 346650345 /nfs/dbraw/zinc/65/03/45/346650345.db2.gz AZKLAXRZQHKPLR-YFKPBYRVSA-N 0 0 182.208 0.343 10 0 ACAERN C[S@@](N)(=O)=Nc1cccc(O)c1 404742465 346650371 /nfs/dbraw/zinc/65/03/71/346650371.db2.gz BZNMKGYVULSTBQ-LBPRGKRZSA-N 0 0 186.236 0.995 10 0 ACAERN C[S@@](N)(=O)=Nc1ccc(O)cc1 404756809 346650401 /nfs/dbraw/zinc/65/04/01/346650401.db2.gz LQMXRFJMMUIBPE-LBPRGKRZSA-N 0 0 186.236 0.995 10 0 ACAERN NN[C@H](c1cnsc1)C(F)F 404746784 346650416 /nfs/dbraw/zinc/65/04/16/346650416.db2.gz BHEDIMDGHIIPPZ-SCSAIBSYSA-N 0 0 179.195 0.913 10 0 ACAERN C[S@](N)(=O)=Nc1ccc(=O)[nH]c1 404767770 346650442 /nfs/dbraw/zinc/65/04/42/346650442.db2.gz TYBRINHWPWQVQE-GFCCVEGCSA-N 0 0 187.224 0.390 10 0 ACAERN N[C@@H](c1cnsc1)c1ncccn1 404748963 346650451 /nfs/dbraw/zinc/65/04/51/346650451.db2.gz ASHPAMTWRZWGNK-ZETCQYMHSA-N 0 0 192.247 0.981 10 0 ACAERN CC(C)(C)[S@](=N)(N)=O 404768176 346650567 /nfs/dbraw/zinc/65/05/67/346650567.db2.gz UJORJXPVSKUYPX-UHFFFAOYSA-N 0 0 136.220 0.705 10 0 ACAERN N[C@H](c1cnsc1)c1ncccn1 404748957 346650641 /nfs/dbraw/zinc/65/06/41/346650641.db2.gz ASHPAMTWRZWGNK-SSDOTTSWSA-N 0 0 192.247 0.981 10 0 ACAERN COCC(=O)c1cnsc1 404783733 346651012 /nfs/dbraw/zinc/65/10/12/346651012.db2.gz HWOXCANTWHERIX-UHFFFAOYSA-N 0 0 157.194 0.972 10 0 ACAERN C[C@H](NN)c1cnsc1 404785664 346651027 /nfs/dbraw/zinc/65/10/27/346651027.db2.gz IVAOMMWAPNUCCC-BYPYZUCNSA-N 0 0 143.215 0.667 10 0 ACAERN CC(C)(C)[S@@](=N)(=O)NC(N)=O 404806888 346651049 /nfs/dbraw/zinc/65/10/49/346651049.db2.gz UHLJFSWVZOKNAO-NSHDSACASA-N 0 0 179.245 0.415 10 0 ACAERN O[C@H](c1cn[nH]c1)c1cnsc1 404789018 346651061 /nfs/dbraw/zinc/65/10/61/346651061.db2.gz KHKXNNRPMZZYLR-SSDOTTSWSA-N 0 0 181.220 0.948 10 0 ACAERN CN(C)CC(=O)c1cnsc1 404806286 346651094 /nfs/dbraw/zinc/65/10/94/346651094.db2.gz SSWOKFVPPFWKDZ-UHFFFAOYSA-N 0 0 170.237 0.887 10 0 ACAERN C[C@@H](NN)c1cnsc1 404785668 346651111 /nfs/dbraw/zinc/65/11/11/346651111.db2.gz IVAOMMWAPNUCCC-SCSAIBSYSA-N 0 0 143.215 0.667 10 0 ACAERN CC(C)(C)[S@](=N)(=O)NC(N)=O 404806884 346651147 /nfs/dbraw/zinc/65/11/47/346651147.db2.gz UHLJFSWVZOKNAO-LLVKDONJSA-N 0 0 179.245 0.415 10 0 ACAERN Cn1ncc(C(=O)c2cnsc2)n1 404787427 346651153 /nfs/dbraw/zinc/65/11/53/346651153.db2.gz JNXUMGHCWGWHLL-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN O[C@@H](c1cn[nH]c1)c1cnsc1 404789024 346651200 /nfs/dbraw/zinc/65/12/00/346651200.db2.gz KHKXNNRPMZZYLR-ZETCQYMHSA-N 0 0 181.220 0.948 10 0 ACAERN NNc1cnsc1 404795229 346651213 /nfs/dbraw/zinc/65/12/13/346651213.db2.gz MRKFBMPCXWNADX-UHFFFAOYSA-N 0 0 115.161 0.429 10 0 ACAERN N=NC(N)N1CCC(F)(F)CC1 404789768 346651216 /nfs/dbraw/zinc/65/12/16/346651216.db2.gz QUKBWBLWTWCAGT-UHFFFAOYSA-N 0 0 178.186 0.116 10 0 ACAERN NNCc1cnsc1 404780152 346651245 /nfs/dbraw/zinc/65/12/45/346651245.db2.gz FYKYGINXAKEYJV-UHFFFAOYSA-N 0 0 129.188 0.106 10 0 ACAERN O[C@@H](c1cnsc1)c1ncc[nH]1 404806069 346651257 /nfs/dbraw/zinc/65/12/57/346651257.db2.gz SMUSUBOQMLMYDS-LURJTMIESA-N 0 0 181.220 0.948 10 0 ACAERN O[C@H](c1cnsc1)c1ncc[nH]1 404806070 346651298 /nfs/dbraw/zinc/65/12/98/346651298.db2.gz SMUSUBOQMLMYDS-ZCFIWIBFSA-N 0 0 181.220 0.948 10 0 ACAERN O[C@@H](c1cnsc1)c1cn[nH]n1 404810004 346651618 /nfs/dbraw/zinc/65/16/18/346651618.db2.gz XBUVWJPDQGUXJW-LURJTMIESA-N 0 0 182.208 0.343 10 0 ACAERN O=C(c1cnsc1)[C@@H]1COCCO1 404811475 346651642 /nfs/dbraw/zinc/65/16/42/346651642.db2.gz YNXOKNNNWHBOSI-ZETCQYMHSA-N 0 0 199.231 0.741 10 0 ACAERN Cn1ncc([C@H](N)c2cnsc2)n1 404820625 346651750 /nfs/dbraw/zinc/65/17/50/346651750.db2.gz CXTVIHLWFRZNLT-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN O=C(c1cnsc1)[C@H]1COCCO1 404811471 346651769 /nfs/dbraw/zinc/65/17/69/346651769.db2.gz YNXOKNNNWHBOSI-SSDOTTSWSA-N 0 0 199.231 0.741 10 0 ACAERN Cn1ncc([C@@H](N)c2cnsc2)n1 404820628 346651900 /nfs/dbraw/zinc/65/19/00/346651900.db2.gz CXTVIHLWFRZNLT-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN O[C@H](c1cnsc1)c1cn[nH]n1 404810005 346651942 /nfs/dbraw/zinc/65/19/42/346651942.db2.gz XBUVWJPDQGUXJW-ZCFIWIBFSA-N 0 0 182.208 0.343 10 0 ACAERN Cn1ccc([C@H](N)c2cnsc2)n1 404834108 346652237 /nfs/dbraw/zinc/65/22/37/346652237.db2.gz IKKSDNOCRURTAS-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN N[C@@H](c1cnsc1)c1ccncn1 404836519 346652283 /nfs/dbraw/zinc/65/22/83/346652283.db2.gz JEBKFJMWYUUNIA-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1ccc([C@@H](N)c2cnsc2)n1 404834109 346652354 /nfs/dbraw/zinc/65/23/54/346652354.db2.gz IKKSDNOCRURTAS-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN CCN1CCN([S@@](C)(=N)=O)CC1 404829847 346652367 /nfs/dbraw/zinc/65/23/67/346652367.db2.gz HYKFWAVXOHILLJ-GFCCVEGCSA-N 0 0 191.300 0.215 10 0 ACAERN CCN1CCN([S@](C)(=N)=O)CC1 404829848 346652551 /nfs/dbraw/zinc/65/25/51/346652551.db2.gz HYKFWAVXOHILLJ-LBPRGKRZSA-N 0 0 191.300 0.215 10 0 ACAERN N[C@H](c1cnsc1)c1ccncn1 404836510 346652585 /nfs/dbraw/zinc/65/25/85/346652585.db2.gz JEBKFJMWYUUNIA-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1cncc1[C@@H](N)c1cnsc1 404834129 346652596 /nfs/dbraw/zinc/65/25/96/346652596.db2.gz IKYIVOBHJNLXNB-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cncc1[C@H](N)c1cnsc1 404834125 346652604 /nfs/dbraw/zinc/65/26/04/346652604.db2.gz IKYIVOBHJNLXNB-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN [NH3+]/C(=C/c1cnsc1)C(=O)[O-] 404849660 346652795 /nfs/dbraw/zinc/65/27/95/346652795.db2.gz NSWDKUQZKFWLDU-ORCRQEGFSA-N 0 0 170.193 0.527 10 0 ACAERN [NH3+]/C(=C\c1cnsc1)C(=O)[O-] 404849657 346652908 /nfs/dbraw/zinc/65/29/08/346652908.db2.gz NSWDKUQZKFWLDU-KTAJNNJTSA-N 0 0 170.193 0.527 10 0 ACAERN Cn1cnc([C@H](N)c2cnsc2)c1 404858222 346653295 /nfs/dbraw/zinc/65/32/95/346653295.db2.gz RBFIUWZOOHPHFW-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1cc([C@H](N)c2cnsc2)nn1 404862086 346653318 /nfs/dbraw/zinc/65/33/18/346653318.db2.gz SVHKRVXRFOCNJR-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1cc([C@@H](N)c2cnsc2)nn1 404862087 346653423 /nfs/dbraw/zinc/65/34/23/346653423.db2.gz SVHKRVXRFOCNJR-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1cnc([C@@H](N)c2cnsc2)c1 404858230 346653484 /nfs/dbraw/zinc/65/34/84/346653484.db2.gz RBFIUWZOOHPHFW-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cn1nnc(-c2ccc(C=O)s2)n1 404874157 346653943 /nfs/dbraw/zinc/65/39/43/346653943.db2.gz ZUBRVBXBYVKETG-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN CCC[S@](=N)(N)=O 404865177 346654010 /nfs/dbraw/zinc/65/40/10/346654010.db2.gz ZKSOCIVWRDIWDM-UHFFFAOYSA-N 0 0 122.193 0.317 10 0 ACAERN Cn1ccnc1[C@H](N)c1cnsc1 404884652 346654381 /nfs/dbraw/zinc/65/43/81/346654381.db2.gz TUKDGDKENLHJID-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN N[C@H](c1cnsc1)c1cnccn1 404876321 346654410 /nfs/dbraw/zinc/65/44/10/346654410.db2.gz PDWBGSKGGXEPJB-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cc1cccnc1CCNN 404882814 346654482 /nfs/dbraw/zinc/65/44/82/346654482.db2.gz KIKWRXIAILBIOK-UHFFFAOYSA-N 0 0 151.213 0.396 10 0 ACAERN Cn1ccnc1[C@@H](N)c1cnsc1 404884655 346654629 /nfs/dbraw/zinc/65/46/29/346654629.db2.gz TUKDGDKENLHJID-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN Nc1cc(=O)[nH]c(C2CSC2)n1 404900283 346655013 /nfs/dbraw/zinc/65/50/13/346655013.db2.gz APHXVCAHHNAYKU-UHFFFAOYSA-N 0 0 183.236 0.595 10 0 ACAERN N=c1nc(C2CSC2)[n-]s1 404991221 346655527 /nfs/dbraw/zinc/65/55/27/346655527.db2.gz JSXNEJITVFQMEK-UHFFFAOYSA-N 0 0 173.266 0.781 10 0 ACAERN O=c1cc(CO)nc(C2CSC2)[nH]1 405068698 346656546 /nfs/dbraw/zinc/65/65/46/346656546.db2.gz FLPCGQYCDGPRMR-UHFFFAOYSA-N 0 0 198.247 0.505 10 0 ACAERN OCc1nc([C@@H]2CCSC2)n[nH]1 405061748 346656556 /nfs/dbraw/zinc/65/65/56/346656556.db2.gz BAZBNZWFMVOHKO-RXMQYKEDSA-N 0 0 185.252 0.518 10 0 ACAERN Cn1cc(C(=O)C2CSC2)cn1 405069986 346656621 /nfs/dbraw/zinc/65/66/21/346656621.db2.gz DIBPKAJOMOLOOM-UHFFFAOYSA-N 0 0 182.248 0.966 10 0 ACAERN OCc1nc([C@H]2CCSC2)n[nH]1 405061753 346656627 /nfs/dbraw/zinc/65/66/27/346656627.db2.gz BAZBNZWFMVOHKO-YFKPBYRVSA-N 0 0 185.252 0.518 10 0 ACAERN Cn1ccc(C(=O)C2CSC2)n1 405073139 346656648 /nfs/dbraw/zinc/65/66/48/346656648.db2.gz GMXZAJWECVNGJW-UHFFFAOYSA-N 0 0 182.248 0.966 10 0 ACAERN FC1(c2cnsc2)CNC1 405060987 346656654 /nfs/dbraw/zinc/65/66/54/346656654.db2.gz ANPSDBWVRHGPJE-UHFFFAOYSA-N 0 0 158.201 0.911 10 0 ACAERN Cn1ncnc1C(=O)C1CSC1 405065183 346656674 /nfs/dbraw/zinc/65/66/74/346656674.db2.gz AFBPZWMLZJVMNW-UHFFFAOYSA-N 0 0 183.236 0.361 10 0 ACAERN Cn1nncc1C(=O)C1CSC1 405069867 346656688 /nfs/dbraw/zinc/65/66/88/346656688.db2.gz DFBLWYVOWSLACH-UHFFFAOYSA-N 0 0 183.236 0.361 10 0 ACAERN O=c1[nH]c(C2CSC2)ncc1CO 405065470 346656721 /nfs/dbraw/zinc/65/67/21/346656721.db2.gz CRIWCKRFQZCVNT-UHFFFAOYSA-N 0 0 198.247 0.505 10 0 ACAERN Cn1nccc1C(=O)C1CSC1 405075021 346656763 /nfs/dbraw/zinc/65/67/63/346656763.db2.gz ICWPDDWURSGTDM-UHFFFAOYSA-N 0 0 182.248 0.966 10 0 ACAERN O=Cc1cc(=O)[nH]c(C2CSC2)n1 405064884 346656770 /nfs/dbraw/zinc/65/67/70/346656770.db2.gz CMOWLMZRXUWVQC-UHFFFAOYSA-N 0 0 196.231 0.825 10 0 ACAERN OCc1nc(C2CSC2)n[nH]1 405076668 346657003 /nfs/dbraw/zinc/65/70/03/346657003.db2.gz KBBPVVWWKRUAHM-UHFFFAOYSA-N 0 0 171.225 0.127 10 0 ACAERN Cn1cc(C(=O)C2CSC2)nn1 405086768 346657007 /nfs/dbraw/zinc/65/70/07/346657007.db2.gz OAFSBRPQHOQNEC-UHFFFAOYSA-N 0 0 183.236 0.361 10 0 ACAERN Cn1ncc(C(=O)C2CSC2)n1 405090665 346657098 /nfs/dbraw/zinc/65/70/98/346657098.db2.gz PZBPCMNERRGIEN-UHFFFAOYSA-N 0 0 183.236 0.361 10 0 ACAERN CC[C@H](NN)C1CSC1 405084409 346657153 /nfs/dbraw/zinc/65/71/53/346657153.db2.gz MVBWNDKTOXLLOS-LURJTMIESA-N 0 0 146.259 0.591 10 0 ACAERN C[C@H](O)c1nc(C2CSC2)n[nH]1 405095045 346657532 /nfs/dbraw/zinc/65/75/32/346657532.db2.gz RPIOWJYEZAHNFP-BYPYZUCNSA-N 0 0 185.252 0.688 10 0 ACAERN C[C@@H](O)c1nc(C2CSC2)n[nH]1 405095053 346657558 /nfs/dbraw/zinc/65/75/58/346657558.db2.gz RPIOWJYEZAHNFP-SCSAIBSYSA-N 0 0 185.252 0.688 10 0 ACAERN NN[C@@H](C1CC1)C1CSC1 405097861 346657605 /nfs/dbraw/zinc/65/76/05/346657605.db2.gz UEUGRKLRKDNQLU-ZETCQYMHSA-N 0 0 158.270 0.591 10 0 ACAERN NC1(C(=O)c2cnsc2)CC1 405099544 346657617 /nfs/dbraw/zinc/65/76/17/346657617.db2.gz UGBPUZWFNDHOQI-UHFFFAOYSA-N 0 0 168.221 0.817 10 0 ACAERN NN[C@H](C1CC1)C1CSC1 405097858 346657622 /nfs/dbraw/zinc/65/76/22/346657622.db2.gz UEUGRKLRKDNQLU-SSDOTTSWSA-N 0 0 158.270 0.591 10 0 ACAERN NN[C@H](C1CCC1)C1CSC1 405101748 346657650 /nfs/dbraw/zinc/65/76/50/346657650.db2.gz WMRVMKIHHPYOOC-MRVPVSSYSA-N 0 0 172.297 0.981 10 0 ACAERN NC1(c2nc(C3CSC3)no2)CC1 405100259 346657678 /nfs/dbraw/zinc/65/76/78/346657678.db2.gz UQIPAZWQMUTNIJ-UHFFFAOYSA-N 0 0 197.263 0.848 10 0 ACAERN Cn1cnc(C(=O)C2CSC2)c1 405105999 346657683 /nfs/dbraw/zinc/65/76/83/346657683.db2.gz YRVNNDSNBYEUQY-UHFFFAOYSA-N 0 0 182.248 0.966 10 0 ACAERN CC(C)[C@@H](NN)C1CSC1 405095571 346657688 /nfs/dbraw/zinc/65/76/88/346657688.db2.gz SHKLJIYGSVYHDS-SSDOTTSWSA-N 0 0 160.286 0.837 10 0 ACAERN Cn1ccnc1C(=O)C1CSC1 405097804 346657714 /nfs/dbraw/zinc/65/77/14/346657714.db2.gz UDHQGFLXIGYKPS-UHFFFAOYSA-N 0 0 182.248 0.966 10 0 ACAERN CC(C)[C@H](NN)C1CSC1 405095575 346657774 /nfs/dbraw/zinc/65/77/74/346657774.db2.gz SHKLJIYGSVYHDS-ZETCQYMHSA-N 0 0 160.286 0.837 10 0 ACAERN Cn1cnnc1C(=O)C1CSC1 405155433 346658806 /nfs/dbraw/zinc/65/88/06/346658806.db2.gz KIJXGYCZEVOMTN-UHFFFAOYSA-N 0 0 183.236 0.361 10 0 ACAERN COCC(=O)C1CSC1 405164209 346658818 /nfs/dbraw/zinc/65/88/18/346658818.db2.gz HLPUGIMFHIQOGH-UHFFFAOYSA-N 0 0 146.211 0.565 10 0 ACAERN Nc1cnc([C@@H]2CCSC2)[nH]c1=O 405163525 346658849 /nfs/dbraw/zinc/65/88/49/346658849.db2.gz RDXVHAKSDAHMKQ-RXMQYKEDSA-N 0 0 197.263 0.985 10 0 ACAERN Nc1cnc([C@H]2CCSC2)[nH]c1=O 405163526 346658886 /nfs/dbraw/zinc/65/88/86/346658886.db2.gz RDXVHAKSDAHMKQ-YFKPBYRVSA-N 0 0 197.263 0.985 10 0 ACAERN O=Cc1nc(C2CSC2)no1 405160520 346658894 /nfs/dbraw/zinc/65/88/94/346658894.db2.gz XCXRSDFEHBSGPZ-UHFFFAOYSA-N 0 0 170.193 0.713 10 0 ACAERN NC(=S)C1CSC1 405177939 346658897 /nfs/dbraw/zinc/65/88/97/346658897.db2.gz GFOLFRXQOWGHFQ-UHFFFAOYSA-N 0 0 133.241 0.636 10 0 ACAERN Nc1cnc(C2CSC2)[nH]c1=O 405147773 346658908 /nfs/dbraw/zinc/65/89/08/346658908.db2.gz BMHCWRPHMVAUGC-UHFFFAOYSA-N 0 0 183.236 0.595 10 0 ACAERN Cc1nnc(C(=O)C2CSC2)n1C 405152960 346658937 /nfs/dbraw/zinc/65/89/37/346658937.db2.gz HBWXNZFGHOMPKV-UHFFFAOYSA-N 0 0 197.263 0.669 10 0 ACAERN Nc1cnn([C@H]2CCSC2)c(=O)c1 405260132 346661406 /nfs/dbraw/zinc/66/14/06/346661406.db2.gz INBCKEXLXMHGSD-ZETCQYMHSA-N 0 0 197.263 0.504 10 0 ACAERN Nc1cnn([C@@H]2CCSC2)c(=O)c1 405260129 346661598 /nfs/dbraw/zinc/66/15/98/346661598.db2.gz INBCKEXLXMHGSD-SSDOTTSWSA-N 0 0 197.263 0.504 10 0 ACAERN N#C[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+] 405258485 346661715 /nfs/dbraw/zinc/66/17/15/346661715.db2.gz OKTAMZRJOJJUCV-NKWVEPMBSA-N 0 0 167.212 0.101 10 0 ACAERN CN1C(=O)C[C@@H]2CCC[C@@H]2NC1=O 405275860 346662182 /nfs/dbraw/zinc/66/21/82/346662182.db2.gz XQWXTGMUDDLXQD-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN O=C1C[C@@H]2CCC[C@@H]2NC(=O)N1 405269595 346662205 /nfs/dbraw/zinc/66/22/05/346662205.db2.gz UFORXZGSCMDCBV-WDSKDSINSA-N 0 0 168.196 0.385 10 0 ACAERN CN1C(=O)C[C@H]2CCC[C@@H]2NC1=O 405275863 346662247 /nfs/dbraw/zinc/66/22/47/346662247.db2.gz XQWXTGMUDDLXQD-RQJHMYQMSA-N 0 0 182.223 0.727 10 0 ACAERN [NH3+][C@@H]1CCC[C@H]1Cc1n[nH]c(=O)[n-]1 405314451 346663490 /nfs/dbraw/zinc/66/34/90/346663490.db2.gz WFDCHEDEJTYMFN-NTSWFWBYSA-N 0 0 182.227 0.180 10 0 ACAERN O=C1NCC[C@@H]1[C@@H]1CCSC1 405342175 346663895 /nfs/dbraw/zinc/66/38/95/346663895.db2.gz DMDRFSCRJBVSEZ-RNFRBKRXSA-N 0 0 171.265 0.876 10 0 ACAERN O=C1NCC[C@H]1[C@@H]1CCSC1 405342176 346663935 /nfs/dbraw/zinc/66/39/35/346663935.db2.gz DMDRFSCRJBVSEZ-RQJHMYQMSA-N 0 0 171.265 0.876 10 0 ACAERN Cc1c(N)nnn1[C@@H]1CCSC1 405338572 346664122 /nfs/dbraw/zinc/66/41/22/346664122.db2.gz BNESSDISJBPFEW-ZCFIWIBFSA-N 0 0 184.268 0.847 10 0 ACAERN O=C1NCC[C@H]1[C@H]1CCSC1 405342172 346664131 /nfs/dbraw/zinc/66/41/31/346664131.db2.gz DMDRFSCRJBVSEZ-BQBZGAKWSA-N 0 0 171.265 0.876 10 0 ACAERN O=C1NCC[C@@H]1[C@H]1CCSC1 405342173 346664142 /nfs/dbraw/zinc/66/41/42/346664142.db2.gz DMDRFSCRJBVSEZ-NKWVEPMBSA-N 0 0 171.265 0.876 10 0 ACAERN O=C([O-])C1([C@H]2CCSC2)C[NH2+]C1 405339123 346664275 /nfs/dbraw/zinc/66/42/75/346664275.db2.gz BUHGKUPFBBRMEQ-LURJTMIESA-N 0 0 187.264 0.414 10 0 ACAERN Cc1c(N)nnn1[C@H]1CCSC1 405338567 346664342 /nfs/dbraw/zinc/66/43/42/346664342.db2.gz BNESSDISJBPFEW-LURJTMIESA-N 0 0 184.268 0.847 10 0 ACAERN O=C([O-])C1([C@@H]2CCSC2)C[NH2+]C1 405339127 346664345 /nfs/dbraw/zinc/66/43/45/346664345.db2.gz BUHGKUPFBBRMEQ-ZCFIWIBFSA-N 0 0 187.264 0.414 10 0 ACAERN O=C1NC[C@H](CC2CC2)C(=O)N1 405391398 346664892 /nfs/dbraw/zinc/66/48/92/346664892.db2.gz MNBZMYLIAASDGW-LURJTMIESA-N 0 0 168.196 0.242 10 0 ACAERN O=C1CC[C@H]([C@@H]2CCSC2)C(=O)N1 405415440 346665972 /nfs/dbraw/zinc/66/59/72/346665972.db2.gz VYLJCKKUXQPZAR-RNFRBKRXSA-N 0 0 199.275 0.792 10 0 ACAERN Nc1cn([C@H]2CCSC2)nn1 405427843 346666048 /nfs/dbraw/zinc/66/60/48/346666048.db2.gz ZVSUELNVOZNNFJ-YFKPBYRVSA-N 0 0 170.241 0.538 10 0 ACAERN O=C1CC[C@@H]([C@@H]2CCSC2)C(=O)N1 405415455 346666125 /nfs/dbraw/zinc/66/61/25/346666125.db2.gz VYLJCKKUXQPZAR-RQJHMYQMSA-N 0 0 199.275 0.792 10 0 ACAERN O=C1CC[C@@H]([C@H]2CCSC2)C(=O)N1 405415420 346666169 /nfs/dbraw/zinc/66/61/69/346666169.db2.gz VYLJCKKUXQPZAR-BQBZGAKWSA-N 0 0 199.275 0.792 10 0 ACAERN CN1C(=O)NC[C@@H](CC2CC2)C1=O 405422036 346666229 /nfs/dbraw/zinc/66/62/29/346666229.db2.gz YAWJMYRAQQWDFQ-SSDOTTSWSA-N 0 0 182.223 0.584 10 0 ACAERN CN1C(=O)NC[C@H](CC2CC2)C1=O 405422037 346666249 /nfs/dbraw/zinc/66/62/49/346666249.db2.gz YAWJMYRAQQWDFQ-ZETCQYMHSA-N 0 0 182.223 0.584 10 0 ACAERN O=C1CC[C@H]([C@H]2CCSC2)C(=O)N1 405415429 346666316 /nfs/dbraw/zinc/66/63/16/346666316.db2.gz VYLJCKKUXQPZAR-NKWVEPMBSA-N 0 0 199.275 0.792 10 0 ACAERN Nc1cn([C@@H]2CCSC2)nn1 405427841 346666318 /nfs/dbraw/zinc/66/63/18/346666318.db2.gz ZVSUELNVOZNNFJ-RXMQYKEDSA-N 0 0 170.241 0.538 10 0 ACAERN C[C@@H]1OC[C@H](NC#N)[C@@H]1C 405535447 346667127 /nfs/dbraw/zinc/66/71/27/346667127.db2.gz BEHYOPJKBZRVIQ-VQVTYTSYSA-N 0 0 140.186 0.480 10 0 ACAERN C[C@@H]1OC[C@@H](NC#N)[C@@H]1C 405535443 346667269 /nfs/dbraw/zinc/66/72/69/346667269.db2.gz BEHYOPJKBZRVIQ-DSYKOEDSSA-N 0 0 140.186 0.480 10 0 ACAERN NC(=S)C1(CO)CCCC1 405501661 346667293 /nfs/dbraw/zinc/66/72/93/346667293.db2.gz CGMWKSGZTYRIDP-UHFFFAOYSA-N 0 0 159.254 0.825 10 0 ACAERN C[C@@H]1OC[C@@H](NC#N)[C@H]1C 405535444 346667439 /nfs/dbraw/zinc/66/74/39/346667439.db2.gz BEHYOPJKBZRVIQ-LYFYHCNISA-N 0 0 140.186 0.480 10 0 ACAERN C[C@@H]1OC[C@H](NC#N)[C@H]1C 405535423 346667447 /nfs/dbraw/zinc/66/74/47/346667447.db2.gz BEHYOPJKBZRVIQ-ACZMJKKPSA-N 0 0 140.186 0.480 10 0 ACAERN C[C@@H]1OC[C@@H](NC=O)[C@H]1C 405547273 346667660 /nfs/dbraw/zinc/66/76/60/346667660.db2.gz MSRABXITUHDFGZ-LYFYHCNISA-N 0 0 143.186 0.156 10 0 ACAERN C[C@@H]1OC[C@H](NC=O)[C@@H]1C 405547275 346667692 /nfs/dbraw/zinc/66/76/92/346667692.db2.gz MSRABXITUHDFGZ-VQVTYTSYSA-N 0 0 143.186 0.156 10 0 ACAERN CCC(=O)N[C@@H]1CO[C@@H](C)[C@@H]1C 405541865 346667745 /nfs/dbraw/zinc/66/77/45/346667745.db2.gz ICWIQMBQYZBOGW-BIIVOSGPSA-N 0 0 171.240 0.936 10 0 ACAERN CC(=O)N[C@@H]1CO[C@H](C)[C@H]1C 405542005 346667748 /nfs/dbraw/zinc/66/77/48/346667748.db2.gz IGAWHIGZPKYJFA-ATRFCDNQSA-N 0 0 157.213 0.546 10 0 ACAERN CC(=O)N[C@@H]1CO[C@@H](C)[C@@H]1C 405542008 346667805 /nfs/dbraw/zinc/66/78/05/346667805.db2.gz IGAWHIGZPKYJFA-VMHSAVOQSA-N 0 0 157.213 0.546 10 0 ACAERN CCC(=O)N[C@@H]1CO[C@H](C)[C@@H]1C 405541869 346667812 /nfs/dbraw/zinc/66/78/12/346667812.db2.gz ICWIQMBQYZBOGW-XLPZGREQSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@@H]1OC[C@@H](NC=O)[C@@H]1C 405547271 346667813 /nfs/dbraw/zinc/66/78/13/346667813.db2.gz MSRABXITUHDFGZ-DSYKOEDSSA-N 0 0 143.186 0.156 10 0 ACAERN CC(=O)N[C@@H]1CO[C@@H](C)[C@H]1C 405542006 346667827 /nfs/dbraw/zinc/66/78/27/346667827.db2.gz IGAWHIGZPKYJFA-GKROBHDKSA-N 0 0 157.213 0.546 10 0 ACAERN C[C@@H]1OC[C@H](NC=O)[C@H]1C 405547269 346667845 /nfs/dbraw/zinc/66/78/45/346667845.db2.gz MSRABXITUHDFGZ-ACZMJKKPSA-N 0 0 143.186 0.156 10 0 ACAERN CC(=O)N[C@@H]1CO[C@H](C)[C@@H]1C 405542007 346667870 /nfs/dbraw/zinc/66/78/70/346667870.db2.gz IGAWHIGZPKYJFA-SHYZEUOFSA-N 0 0 157.213 0.546 10 0 ACAERN C[C@@H]1OC[C@@]2(NC(=O)N=C2N)[C@H]1C 405540724 346667892 /nfs/dbraw/zinc/66/78/92/346667892.db2.gz HGBMDJUIUURGQD-ZVQZEWSASA-N 0 0 183.211 0.070 10 0 ACAERN CCC(=O)N[C@@H]1CO[C@H](C)[C@H]1C 405541866 346667894 /nfs/dbraw/zinc/66/78/94/346667894.db2.gz ICWIQMBQYZBOGW-BWZBUEFSSA-N 0 0 171.240 0.936 10 0 ACAERN C[C@@H]1OC[C@]2(NC(=O)N=C2N)[C@@H]1C 405540721 346667901 /nfs/dbraw/zinc/66/79/01/346667901.db2.gz HGBMDJUIUURGQD-FOHZUACHSA-N 0 0 183.211 0.070 10 0 ACAERN CCC(=O)N[C@@H]1CO[C@@H](C)[C@H]1C 405541868 346667911 /nfs/dbraw/zinc/66/79/11/346667911.db2.gz ICWIQMBQYZBOGW-GJMOJQLCSA-N 0 0 171.240 0.936 10 0 ACAERN CCNC(=O)N[C@@H]1CO[C@H](C)[C@H]1C 405550014 346667951 /nfs/dbraw/zinc/66/79/51/346667951.db2.gz OCMAJOOODGQUAQ-BWZBUEFSSA-N 0 0 186.255 0.729 10 0 ACAERN CCNC(=O)N[C@@H]1CO[C@@H](C)[C@@H]1C 405550013 346667958 /nfs/dbraw/zinc/66/79/58/346667958.db2.gz OCMAJOOODGQUAQ-BIIVOSGPSA-N 0 0 186.255 0.729 10 0 ACAERN C[C@@H]1OC[C@@]2(NC(=O)N=C2N)[C@@H]1C 405540722 346667962 /nfs/dbraw/zinc/66/79/62/346667962.db2.gz HGBMDJUIUURGQD-GLDDHUGJSA-N 0 0 183.211 0.070 10 0 ACAERN C[C@@H]1OC[C@]2(NC(=O)N=C2N)[C@H]1C 405540723 346668007 /nfs/dbraw/zinc/66/80/07/346668007.db2.gz HGBMDJUIUURGQD-YQJDLUKNSA-N 0 0 183.211 0.070 10 0 ACAERN C[C@@H]1OC[C@@H](NC(=O)C(F)F)[C@H]1C 405561743 346668019 /nfs/dbraw/zinc/66/80/19/346668019.db2.gz SXKYYQZIRLKEOF-HCWXCVPCSA-N 0 0 193.193 0.791 10 0 ACAERN CCNC(=O)N[C@@H]1CO[C@H](C)[C@@H]1C 405550016 346668023 /nfs/dbraw/zinc/66/80/23/346668023.db2.gz OCMAJOOODGQUAQ-XLPZGREQSA-N 0 0 186.255 0.729 10 0 ACAERN C[C@@H]1OC[C@@H](NC(=O)C(F)F)[C@@H]1C 405561744 346668304 /nfs/dbraw/zinc/66/83/04/346668304.db2.gz SXKYYQZIRLKEOF-NGJCXOISSA-N 0 0 193.193 0.791 10 0 ACAERN C[C@@H]1OC[C@H](NC(=O)C(F)F)[C@@H]1C 405561745 346668312 /nfs/dbraw/zinc/66/83/12/346668312.db2.gz SXKYYQZIRLKEOF-SRQIZXRXSA-N 0 0 193.193 0.791 10 0 ACAERN C[C@@H]1OC[C@]([NH3+])(CC(=O)[O-])[C@H]1C 405565595 346668315 /nfs/dbraw/zinc/66/83/15/346668315.db2.gz BLBRIUNDTAPWQB-VMHSAVOQSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1OC[C@@]([NH3+])(CC(=O)[O-])[C@@H]1C 405565585 346668325 /nfs/dbraw/zinc/66/83/25/346668325.db2.gz BLBRIUNDTAPWQB-CHKWXVPMSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1OC[C@@]2(CNC(=O)O2)[C@@H]1C 405564782 346668343 /nfs/dbraw/zinc/66/83/43/346668343.db2.gz BHCWZJNOPOPOED-CHKWXVPMSA-N 0 0 171.196 0.520 10 0 ACAERN C[C@@H]1OC[C@@]2(CC(=O)NC2=O)[C@H]1C 405569582 346668381 /nfs/dbraw/zinc/66/83/81/346668381.db2.gz COAOLQXJMXMFEU-WATHFIQWSA-N 0 0 183.207 0.074 10 0 ACAERN C[C@@H]1OC[C@]2(CNC(=O)O2)[C@H]1C 405564791 346668387 /nfs/dbraw/zinc/66/83/87/346668387.db2.gz BHCWZJNOPOPOED-VMHSAVOQSA-N 0 0 171.196 0.520 10 0 ACAERN C[C@@H]1OC[C@]2(CNC(=O)O2)[C@@H]1C 405564787 346668400 /nfs/dbraw/zinc/66/84/00/346668400.db2.gz BHCWZJNOPOPOED-GKROBHDKSA-N 0 0 171.196 0.520 10 0 ACAERN C[C@@H]1OC[C@@]([NH3+])(CC(=O)[O-])[C@H]1C 405565592 346668409 /nfs/dbraw/zinc/66/84/09/346668409.db2.gz BLBRIUNDTAPWQB-HAFWLYHUSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1OC[C@H](NC(=O)C(F)F)[C@H]1C 405561746 346668463 /nfs/dbraw/zinc/66/84/63/346668463.db2.gz SXKYYQZIRLKEOF-ZLUOBGJFSA-N 0 0 193.193 0.791 10 0 ACAERN C[C@@H]1OC[C@]2(CC(=O)NC2=O)[C@H]1C 405569572 346668515 /nfs/dbraw/zinc/66/85/15/346668515.db2.gz COAOLQXJMXMFEU-ATVXKPNKSA-N 0 0 183.207 0.074 10 0 ACAERN C[C@@H]1OC[C@]2(CC(=O)NC2=O)[C@@H]1C 405569579 346668530 /nfs/dbraw/zinc/66/85/30/346668530.db2.gz COAOLQXJMXMFEU-QIOHGKGESA-N 0 0 183.207 0.074 10 0 ACAERN C[C@@H]1OC[C@@]2(CNC(=O)O2)[C@H]1C 405564789 346668607 /nfs/dbraw/zinc/66/86/07/346668607.db2.gz BHCWZJNOPOPOED-HAFWLYHUSA-N 0 0 171.196 0.520 10 0 ACAERN C[C@@H]1OC[C@]([NH3+])(CC(=O)[O-])[C@@H]1C 405565588 346668615 /nfs/dbraw/zinc/66/86/15/346668615.db2.gz BLBRIUNDTAPWQB-GKROBHDKSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1OC[C@@]2(CC(=O)NC2=O)[C@@H]1C 405569576 346668715 /nfs/dbraw/zinc/66/87/15/346668715.db2.gz COAOLQXJMXMFEU-JHEQGTHGSA-N 0 0 183.207 0.074 10 0 ACAERN N#C[N-]C(=O)C[C@H]1CCC[C@H]1[NH3+] 405597494 346669026 /nfs/dbraw/zinc/66/90/26/346669026.db2.gz OKTAMZRJOJJUCV-RNFRBKRXSA-N 0 0 167.212 0.101 10 0 ACAERN C[C@@H]1OC[C@H](N2CCC(=O)C2)[C@H]1C 405589796 346668991 /nfs/dbraw/zinc/66/89/91/346668991.db2.gz HWWANUFNARARTF-NRPADANISA-N 0 0 183.251 0.685 10 0 ACAERN C[C@@H]1OC[C@H](N2CCNC2=O)[C@@H]1C 405593418 346669010 /nfs/dbraw/zinc/66/90/10/346669010.db2.gz BVIOJJMCRVJAMG-CSMHCCOUSA-N 0 0 184.239 0.435 10 0 ACAERN C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1C 405585207 346669021 /nfs/dbraw/zinc/66/90/21/346669021.db2.gz ZVYCZAXGIFKHAW-ZKWXMUAHSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@@H]1C 405585205 346669023 /nfs/dbraw/zinc/66/90/23/346669023.db2.gz ZVYCZAXGIFKHAW-FJXKBIBVSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1OC[C@@H](N2CCNC2=O)[C@@H]1C 405593424 346669045 /nfs/dbraw/zinc/66/90/45/346669045.db2.gz BVIOJJMCRVJAMG-GJMOJQLCSA-N 0 0 184.239 0.435 10 0 ACAERN C[C@@H]1OC[C@@H](NC(=O)C2CC2)[C@H]1C 405585198 346669097 /nfs/dbraw/zinc/66/90/97/346669097.db2.gz ZVYCZAXGIFKHAW-ACLDMZEESA-N 0 0 183.251 0.936 10 0 ACAERN N#C[N-]C(=O)C[C@@H]1CCC[C@@H]1[NH3+] 405597493 346669130 /nfs/dbraw/zinc/66/91/30/346669130.db2.gz OKTAMZRJOJJUCV-BQBZGAKWSA-N 0 0 167.212 0.101 10 0 ACAERN C[C@@H]1OC[C@@H](N2CCNC2=O)[C@H]1C 405593416 346669179 /nfs/dbraw/zinc/66/91/79/346669179.db2.gz BVIOJJMCRVJAMG-BIIVOSGPSA-N 0 0 184.239 0.435 10 0 ACAERN C[C@@H]1OC[C@H](N2CCC(=O)C2)[C@@H]1C 405589801 346669223 /nfs/dbraw/zinc/66/92/23/346669223.db2.gz HWWANUFNARARTF-WEDXCCLWSA-N 0 0 183.251 0.685 10 0 ACAERN C[C@@H]1OC[C@@H](N2CCC(=O)C2)[C@H]1C 405589799 346669232 /nfs/dbraw/zinc/66/92/32/346669232.db2.gz HWWANUFNARARTF-OYNCUSHFSA-N 0 0 183.251 0.685 10 0 ACAERN C[C@@H]1OC[C@@H](N2CCC(=O)C2)[C@@H]1C 405589794 346669238 /nfs/dbraw/zinc/66/92/38/346669238.db2.gz HWWANUFNARARTF-KHQFGBGNSA-N 0 0 183.251 0.685 10 0 ACAERN C[C@@H]1OC[C@@H](NC(=O)C2CC2)[C@@H]1C 405585201 346669246 /nfs/dbraw/zinc/66/92/46/346669246.db2.gz ZVYCZAXGIFKHAW-BKPPORCPSA-N 0 0 183.251 0.936 10 0 ACAERN C[C@@H]1OC[C@]2(COC(N)=N2)[C@@H]1C 405608950 346669667 /nfs/dbraw/zinc/66/96/67/346669667.db2.gz MEXYQGJVRMRKMC-CHKWXVPMSA-N 0 0 170.212 0.335 10 0 ACAERN C[C@@H]1OC[C@@]2(COC(N)=N2)[C@H]1C 405608953 346669670 /nfs/dbraw/zinc/66/96/70/346669670.db2.gz MEXYQGJVRMRKMC-VMHSAVOQSA-N 0 0 170.212 0.335 10 0 ACAERN C[C@@H]1OC[C@]2(COC(N)=N2)[C@H]1C 405608952 346669692 /nfs/dbraw/zinc/66/96/92/346669692.db2.gz MEXYQGJVRMRKMC-HAFWLYHUSA-N 0 0 170.212 0.335 10 0 ACAERN C[C@@H]1OC[C@@]2(COC(N)=N2)[C@@H]1C 405608951 346669719 /nfs/dbraw/zinc/66/97/19/346669719.db2.gz MEXYQGJVRMRKMC-GKROBHDKSA-N 0 0 170.212 0.335 10 0 ACAERN C[C@@H]1OC[C@@]2(CCC(=O)NC2)[C@@H]1C 405644221 346669936 /nfs/dbraw/zinc/66/99/36/346669936.db2.gz IOFSCUUMJQUMPR-WEDXCCLWSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1OC[C@@]2(OC(=O)N=C2N)[C@@H]1C 405649361 346669996 /nfs/dbraw/zinc/66/99/96/346669996.db2.gz QGCWTBOMSYCNAA-GLDDHUGJSA-N 0 0 184.195 0.497 10 0 ACAERN C[C@@H]1OC[C@]2(OC(=O)N=C2N)[C@@H]1C 405649352 346670014 /nfs/dbraw/zinc/67/00/14/346670014.db2.gz QGCWTBOMSYCNAA-FOHZUACHSA-N 0 0 184.195 0.497 10 0 ACAERN C[C@@H]1OC[C@]2(CCC(=O)NC2)[C@H]1C 405644217 346670026 /nfs/dbraw/zinc/67/00/26/346670026.db2.gz IOFSCUUMJQUMPR-OYNCUSHFSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1OC[C@]2(CCC(=O)NC2)[C@@H]1C 405643859 346670062 /nfs/dbraw/zinc/67/00/62/346670062.db2.gz IOFSCUUMJQUMPR-KHQFGBGNSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1OC[C@]2(OC(=O)N=C2N)[C@H]1C 405649363 346670090 /nfs/dbraw/zinc/67/00/90/346670090.db2.gz QGCWTBOMSYCNAA-YQJDLUKNSA-N 0 0 184.195 0.497 10 0 ACAERN C[C@@H]1OC[C@@]2(CC(=O)N2)[C@@H]1C 405654840 346670107 /nfs/dbraw/zinc/67/01/07/346670107.db2.gz DEJJRBSDTHPCKD-CHKWXVPMSA-N 0 0 155.197 0.300 10 0 ACAERN C[C@@H]1OC[C@@]2(OC(=O)N=C2N)[C@H]1C 405649365 346670129 /nfs/dbraw/zinc/67/01/29/346670129.db2.gz QGCWTBOMSYCNAA-ZVQZEWSASA-N 0 0 184.195 0.497 10 0 ACAERN C[C@@H]1OC[C@@](N)(c2ncon2)[C@H]1C 405678779 346670482 /nfs/dbraw/zinc/67/04/82/346670482.db2.gz SUBASTBAZVPRKJ-HAFWLYHUSA-N 0 0 183.211 0.278 10 0 ACAERN C[C@@H]1OC[C@@](N)(c2ncon2)[C@@H]1C 405678777 346670494 /nfs/dbraw/zinc/67/04/94/346670494.db2.gz SUBASTBAZVPRKJ-CHKWXVPMSA-N 0 0 183.211 0.278 10 0 ACAERN C[C@@H]1OC[C@]2(CNC(=O)[C@@H]2C)[C@@H]1C 405666573 346670499 /nfs/dbraw/zinc/67/04/99/346670499.db2.gz GYNMNJWXFYWCSY-CHIQAWFVSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@@H]1OC[C@]2(CC(=O)N2)[C@H]1C 405654851 346670525 /nfs/dbraw/zinc/67/05/25/346670525.db2.gz DEJJRBSDTHPCKD-VMHSAVOQSA-N 0 0 155.197 0.300 10 0 ACAERN C[C@@H]1OC[C@]2(CNC(=O)[C@@H]2C)[C@H]1C 405666567 346670585 /nfs/dbraw/zinc/67/05/85/346670585.db2.gz GYNMNJWXFYWCSY-AZQAYCESSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@@H]1OC[C@]2(CC(=O)N2)[C@@H]1C 405654842 346670593 /nfs/dbraw/zinc/67/05/93/346670593.db2.gz DEJJRBSDTHPCKD-GKROBHDKSA-N 0 0 155.197 0.300 10 0 ACAERN C[C@@H]1OC[C@]2(CNC(=O)[C@H]2C)[C@H]1C 405666576 346670612 /nfs/dbraw/zinc/67/06/12/346670612.db2.gz GYNMNJWXFYWCSY-PYHGXSLLSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@@H]1OC[C@@]2(CC(=O)N2)[C@H]1C 405654845 346670641 /nfs/dbraw/zinc/67/06/41/346670641.db2.gz DEJJRBSDTHPCKD-HAFWLYHUSA-N 0 0 155.197 0.300 10 0 ACAERN C[C@@H]1OC[C@]2(CNC(=O)[C@H]2C)[C@@H]1C 405666570 346670651 /nfs/dbraw/zinc/67/06/51/346670651.db2.gz GYNMNJWXFYWCSY-BDNRQGISSA-N 0 0 183.251 0.794 10 0 ACAERN C[C@@H]1OC[C@](N)(c2ncon2)[C@@H]1C 405678778 346670691 /nfs/dbraw/zinc/67/06/91/346670691.db2.gz SUBASTBAZVPRKJ-GKROBHDKSA-N 0 0 183.211 0.278 10 0 ACAERN C[C@@H]1OC[C@]2(CC(=O)N[C@H]2C)[C@H]1C 405682271 346671036 /nfs/dbraw/zinc/67/10/36/346671036.db2.gz 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ACAERN C[C@@H]1OC[C@](C(=O)[O-])([NH+](C)C)[C@H]1C 405725311 346671511 /nfs/dbraw/zinc/67/15/11/346671511.db2.gz RQEOIWBUCMFEKV-ZKWXMUAHSA-N 0 0 187.239 0.426 10 0 ACAERN C[C@@H]1OC[C@@]2(CNC(=O)C2)[C@@H]1C 405721451 346671545 /nfs/dbraw/zinc/67/15/45/346671545.db2.gz UNWSQVNVKBTGID-BKPPORCPSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1OC[C@@]2(CNC(=O)C2)[C@H]1C 405721447 346671594 /nfs/dbraw/zinc/67/15/94/346671594.db2.gz UNWSQVNVKBTGID-ACLDMZEESA-N 0 0 169.224 0.548 10 0 ACAERN NCc1ncn([C@@H]2CCSC2)n1 405712011 346671621 /nfs/dbraw/zinc/67/16/21/346671621.db2.gz RVAIOLBLCJUBFI-ZCFIWIBFSA-N 0 0 184.268 0.415 10 0 ACAERN NCc1ncn([C@H]2CCSC2)n1 405712005 346671640 /nfs/dbraw/zinc/67/16/40/346671640.db2.gz RVAIOLBLCJUBFI-LURJTMIESA-N 0 0 184.268 0.415 10 0 ACAERN C[C@@H]1OC[C@](C(=O)[O-])([NH+](C)C)[C@@H]1C 405725307 346671643 /nfs/dbraw/zinc/67/16/43/346671643.db2.gz RQEOIWBUCMFEKV-FJXKBIBVSA-N 0 0 187.239 0.426 10 0 ACAERN C[C@@H]1OC[C@@](C(=O)[O-])([NH+](C)C)[C@H]1C 405725302 346671656 /nfs/dbraw/zinc/67/16/56/346671656.db2.gz RQEOIWBUCMFEKV-ACLDMZEESA-N 0 0 187.239 0.426 10 0 ACAERN C=CC(=O)N[C@@H]1CO[C@H](C)[C@H]1C 405721842 346671662 /nfs/dbraw/zinc/67/16/62/346671662.db2.gz DTOPFWYSXXBWDU-BWZBUEFSSA-N 0 0 169.224 0.712 10 0 ACAERN C[C@@H]1OC[C@]2(COC(=O)N2)[C@H]1C 405718358 346671664 /nfs/dbraw/zinc/67/16/64/346671664.db2.gz SVXXKTHNXVXYHQ-HAFWLYHUSA-N 0 0 171.196 0.520 10 0 ACAERN C=CC(=O)N[C@@H]1CO[C@H](C)[C@@H]1C 405721852 346671672 /nfs/dbraw/zinc/67/16/72/346671672.db2.gz DTOPFWYSXXBWDU-XLPZGREQSA-N 0 0 169.224 0.712 10 0 ACAERN C[C@@H]1OC[C@@]2(COC(=O)N2)[C@H]1C 405718360 346671680 /nfs/dbraw/zinc/67/16/80/346671680.db2.gz SVXXKTHNXVXYHQ-VMHSAVOQSA-N 0 0 171.196 0.520 10 0 ACAERN C[C@@H]1OC[C@]2(CNC(=O)C2)[C@H]1C 405721464 346671683 /nfs/dbraw/zinc/67/16/83/346671683.db2.gz UNWSQVNVKBTGID-ZKWXMUAHSA-N 0 0 169.224 0.548 10 0 ACAERN C=CC(=O)N[C@@H]1CO[C@@H](C)[C@@H]1C 405721837 346671723 /nfs/dbraw/zinc/67/17/23/346671723.db2.gz DTOPFWYSXXBWDU-BIIVOSGPSA-N 0 0 169.224 0.712 10 0 ACAERN Cc1noc([C@@H]2C(=O)CO[C@@H]2C)n1 405744032 346671897 /nfs/dbraw/zinc/67/18/97/346671897.db2.gz AKTYDXRKMZAKHO-FBCQKBJTSA-N 0 0 182.179 0.449 10 0 ACAERN Cc1noc([C@H]2C(=O)CO[C@@H]2C)n1 405743965 346671941 /nfs/dbraw/zinc/67/19/41/346671941.db2.gz AKTYDXRKMZAKHO-CLZZGJSISA-N 0 0 182.179 0.449 10 0 ACAERN C[C@H]1OCC(=O)[C@H]1Cc1csnn1 405737179 346671959 /nfs/dbraw/zinc/67/19/59/346671959.db2.gz NWXRHOBCQFIJAR-VDTYLAMSSA-N 0 0 198.247 0.685 10 0 ACAERN C[C@@H]1OCC(=O)[C@H]1Cc1csnn1 405737175 346671991 /nfs/dbraw/zinc/67/19/91/346671991.db2.gz NWXRHOBCQFIJAR-FSPLSTOPSA-N 0 0 198.247 0.685 10 0 ACAERN Cc1noc([C@@H]2C(=O)CO[C@H]2C)n1 405744036 346672075 /nfs/dbraw/zinc/67/20/75/346672075.db2.gz AKTYDXRKMZAKHO-FFWSUHOLSA-N 0 0 182.179 0.449 10 0 ACAERN Cc1noc([C@H]2C(=O)CO[C@H]2C)n1 405744037 346672184 /nfs/dbraw/zinc/67/21/84/346672184.db2.gz AKTYDXRKMZAKHO-MHTLYPKNSA-N 0 0 182.179 0.449 10 0 ACAERN C[C@H]1OCC(=O)[C@@H]1Cc1csnn1 405737178 346672226 /nfs/dbraw/zinc/67/22/26/346672226.db2.gz NWXRHOBCQFIJAR-IYSWYEEDSA-N 0 0 198.247 0.685 10 0 ACAERN C[C@@H]1OCC(=O)[C@@H]1Cc1csnn1 405737173 346672252 /nfs/dbraw/zinc/67/22/52/346672252.db2.gz NWXRHOBCQFIJAR-CAHLUQPWSA-N 0 0 198.247 0.685 10 0 ACAERN C[C@@H]1OCC(=O)[C@@H]1[C@@H]1CCC[C@H]1O 405760913 346672427 /nfs/dbraw/zinc/67/24/27/346672427.db2.gz VSIGBALSCULASI-WHQQTDPMSA-N 0 0 184.235 0.751 10 0 ACAERN C[C@H]1OCC(=O)[C@H]1Cc1cnns1 405758907 346672486 /nfs/dbraw/zinc/67/24/86/346672486.db2.gz VAQMPADHTRARRE-VDTYLAMSSA-N 0 0 198.247 0.685 10 0 ACAERN CNC(=O)N[C@@H]1CO[C@H](C)[C@H]1C 405749112 346672588 /nfs/dbraw/zinc/67/25/88/346672588.db2.gz IRSUZQQQASCMGX-FSDSQADBSA-N 0 0 172.228 0.339 10 0 ACAERN C[C@@H]1OCC(=O)[C@H]1Cc1cnns1 405758902 346672631 /nfs/dbraw/zinc/67/26/31/346672631.db2.gz VAQMPADHTRARRE-FSPLSTOPSA-N 0 0 198.247 0.685 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CO[C@@H](C)[C@H]1C 405752708 346672635 /nfs/dbraw/zinc/67/26/35/346672635.db2.gz YEKFUATXZRYSQB-GKROBHDKSA-N 0 0 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N#C[N-]C(=O)[C@@H]1CC[C@@H](C2CC2)[NH2+]1 407305782 346678249 /nfs/dbraw/zinc/67/82/49/346678249.db2.gz OCMMOKOXICGDMI-YUMQZZPRSA-N 0 0 179.223 0.114 10 0 ACAERN CC(F)(F)C(C)(C)NC(=S)NN 407238345 346678316 /nfs/dbraw/zinc/67/83/16/346678316.db2.gz WYTOKBXOQXIVPV-UHFFFAOYSA-N 0 0 197.254 0.758 10 0 ACAERN N#C[N-]C(=O)[C@H]1CC[C@H](C2CC2)[NH2+]1 407305778 346678419 /nfs/dbraw/zinc/67/84/19/346678419.db2.gz OCMMOKOXICGDMI-HTQZYQBOSA-N 0 0 179.223 0.114 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CC[C@H](C2CC2)[NH2+]1 407305781 346678436 /nfs/dbraw/zinc/67/84/36/346678436.db2.gz OCMMOKOXICGDMI-SFYZADRCSA-N 0 0 179.223 0.114 10 0 ACAERN N=NC(N)NCC=C(Cl)Cl 407449157 346678488 /nfs/dbraw/zinc/67/84/88/346678488.db2.gz YXCULTQKFYOUJW-UHFFFAOYSA-N 0 0 183.042 0.293 10 0 ACAERN Cc1nc(N2CCC2)nc(C)c1N 409427164 346685377 /nfs/dbraw/zinc/68/53/77/346685377.db2.gz HRRAYDXXNHOLDZ-UHFFFAOYSA-N 0 0 178.239 0.886 10 0 ACAERN C1CC2(CCO1)N=N2 409442815 346708235 /nfs/dbraw/zinc/70/82/35/346708235.db2.gz BAXSWOXZNGPXEL-UHFFFAOYSA-N 0 0 112.132 0.959 10 0 ACAERN COC(=O)c1c(F)ccn1C 498036373 346708963 /nfs/dbraw/zinc/70/89/63/346708963.db2.gz FIJVRVDHJRLXKJ-UHFFFAOYSA-N 0 0 157.144 0.951 10 0 ACAERN [NH3+][C@H](CC12C3C4C5C3C1C5C42)C(=O)[O-] 498036367 346709013 /nfs/dbraw/zinc/70/90/13/346709013.db2.gz DDGZTRNJWNJAML-QFHMYTSOSA-N 0 0 191.230 0.156 10 0 ACAERN [NH3+][C@@H](CC12C3C4C5C3C1C5C42)C(=O)[O-] 498036366 346709032 /nfs/dbraw/zinc/70/90/32/346709032.db2.gz DDGZTRNJWNJAML-AOEJGDIASA-N 0 0 191.230 0.156 10 0 ACAERN CS(=O)(=O)N1[C@H]2CCCC[C@H]21 536951335 346711890 /nfs/dbraw/zinc/71/18/90/346711890.db2.gz SJEVLGKJAJTJRM-DHBOJHSNSA-N 0 0 175.253 0.573 10 0 ACAERN CC(C)S(=O)(=O)N1[C@H]2CCC[C@H]21 536951651 346711915 /nfs/dbraw/zinc/71/19/15/346711915.db2.gz YFWCQQSOQRZCMG-JVHMLUBASA-N 0 0 189.280 0.961 10 0 ACAERN CCCS(=O)(=O)N1[C@H]2CCC[C@H]21 536951744 346712251 /nfs/dbraw/zinc/71/22/51/346712251.db2.gz ZZJIDWNYBQUEPD-JVHMLUBASA-N 0 0 189.280 0.963 10 0 ACAERN CC(C)(O)C1=S=CC=N1 575151592 346713459 /nfs/dbraw/zinc/71/34/59/346713459.db2.gz IYXHPOPROYHILB-UHFFFAOYSA-N 0 0 143.211 0.138 10 0 in-vitro ACAERN C[C@H]1[C@@H](C(=O)[O-])CC[N@@H+]1C1COC1 575166235 346715326 /nfs/dbraw/zinc/71/53/26/346715326.db2.gz CEZGHEBFPDQUHQ-XPUUQOCRSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@@H]1[C@H](C(=O)[O-])CC[N@@H+]1C1COC1 575166232 346715270 /nfs/dbraw/zinc/71/52/70/346715270.db2.gz CEZGHEBFPDQUHQ-HTRCEHHLSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@@H]1C[N@@H+](C2COC2)C[C@@H]1C(=O)[O-] 575166208 346715287 /nfs/dbraw/zinc/71/52/87/346715287.db2.gz OWLYZYQQDRYNLX-SVRRBLITSA-N 0 0 185.223 0.038 10 0 ACAERN NC(=S)COc1cccnc1 575444807 346715312 /nfs/dbraw/zinc/71/53/12/346715312.db2.gz RESOLRNQOOVAPL-UHFFFAOYSA-N 0 0 168.221 0.747 10 0 ACAERN O=C1C=CC(=O)N1c1ccccc1 575173174 346715344 /nfs/dbraw/zinc/71/53/44/346715344.db2.gz DLOKNKHOXPQXDV-UHFFFAOYSA-N 0 0 172.163 0.724 10 0 in-vitro ACAERN C[C@@H]1C[N@@H+](C2COC2)C[C@H]1C(=O)[O-] 575166206 346715401 /nfs/dbraw/zinc/71/54/01/346715401.db2.gz OWLYZYQQDRYNLX-HTRCEHHLSA-N 0 0 185.223 0.038 10 0 ACAERN C[C@H]1[C@H](C(=O)[O-])CC[N@@H+]1C1COC1 575166233 346715415 /nfs/dbraw/zinc/71/54/15/346715415.db2.gz CEZGHEBFPDQUHQ-POYBYMJQSA-N 0 0 185.223 0.180 10 0 ACAERN c1ccnnc1 575167340 346715442 /nfs/dbraw/zinc/71/54/42/346715442.db2.gz NKWYRJOYIFEQOP-UHFFFAOYSA-N 0 0 80.090 0.244 10 0 ACAERN C[C@H]1C[N@@H+](C2COC2)C[C@H]1C(=O)[O-] 575166207 346715488 /nfs/dbraw/zinc/71/54/88/346715488.db2.gz OWLYZYQQDRYNLX-POYBYMJQSA-N 0 0 185.223 0.038 10 0 ACAERN C[C@@]1(C(=O)[O-])CC[N@@H+](C2COC2)C1 575166210 346715500 /nfs/dbraw/zinc/71/55/00/346715500.db2.gz POTPAFCWJUSHFO-SECBINFHSA-N 0 0 185.223 0.182 10 0 ACAERN C[C@H]1C[N@@H+](C2COC2)C[C@@H]1C(=O)[O-] 575166209 346715519 /nfs/dbraw/zinc/71/55/19/346715519.db2.gz OWLYZYQQDRYNLX-XPUUQOCRSA-N 0 0 185.223 0.038 10 0 ACAERN C[C@@H]1[C@@H](C(=O)[O-])CC[N@@H+]1C1COC1 575166234 346715547 /nfs/dbraw/zinc/71/55/47/346715547.db2.gz CEZGHEBFPDQUHQ-SVRRBLITSA-N 0 0 185.223 0.180 10 0 ACAERN CC(=O)O[C@@H](C)[C@H](C)OC=O 584591232 346718727 /nfs/dbraw/zinc/71/87/27/346718727.db2.gz VRLCGMWRYSODLS-WDSKDSINSA-N 0 0 160.169 0.500 10 0 ACAERN CC(=O)O[C@H](C)[C@H](C)OC=O 584591229 346718731 /nfs/dbraw/zinc/71/87/31/346718731.db2.gz VRLCGMWRYSODLS-NTSWFWBYSA-N 0 0 160.169 0.500 10 0 ACAERN CCOC(=O)C=S(C)(N)=O 584591348 346718782 /nfs/dbraw/zinc/71/87/82/346718782.db2.gz OWDODXFYKVRUPT-JTQLQIEISA-N 0 0 165.214 0.226 10 0 ACAERN CC(=O)O[C@H](C)[C@@H](C)OC=O 584591230 346718790 /nfs/dbraw/zinc/71/87/90/346718790.db2.gz VRLCGMWRYSODLS-PHDIDXHHSA-N 0 0 160.169 0.500 10 0 ACAERN CCOC(=O)C=S(C)(N)=O 584591349 346718867 /nfs/dbraw/zinc/71/88/67/346718867.db2.gz OWDODXFYKVRUPT-SNVBAGLBSA-N 0 0 165.214 0.226 10 0 ACAERN CC(=O)Nc1cncc2ncn(C)c12 584590923 346718912 /nfs/dbraw/zinc/71/89/12/346718912.db2.gz UDUJSTVVEROIBX-UHFFFAOYSA-N 0 0 190.206 0.927 10 0 ACAERN CC(=O)O[C@@H](C)[C@@H](C)OC=O 584591231 346718929 /nfs/dbraw/zinc/71/89/29/346718929.db2.gz VRLCGMWRYSODLS-RITPCOANSA-N 0 0 160.169 0.500 10 0 ACAERN CC1(C)O[C@H]2C=CC(CO)=C[C@H]2O1 575624306 346718932 /nfs/dbraw/zinc/71/89/32/346718932.db2.gz YOFCEHDRHVKKRU-DTWKUNHWSA-N 0 0 182.219 0.995 10 0 ACAERN CC(C)(CO)[C@H]1COC=N1 584591717 346719181 /nfs/dbraw/zinc/71/91/81/346719181.db2.gz WICIIZFJRIUKLM-ZCFIWIBFSA-N 0 0 143.186 0.432 10 0 ACAERN O=Cc1ccc(-n2ncnn2)cc1 584592229 346719267 /nfs/dbraw/zinc/71/92/67/346719267.db2.gz ISXLBJYJHRYBKX-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN CNC(=O)c1ccc(CO)cc1F 584592835 346719541 /nfs/dbraw/zinc/71/95/41/346719541.db2.gz YAFOVNQWAQAGGR-UHFFFAOYSA-N 0 0 183.182 0.678 10 0 ACAERN CCOC(=O)[C@@H]1[C@H]2C[C@H](CO)C[C@H]21 584599847 346719829 /nfs/dbraw/zinc/71/98/29/346719829.db2.gz SFAKLAVMAXTDIG-FOVOQCRYSA-N 0 0 184.235 0.814 10 0 ACAERN CS(=O)(=O)CC1CC(CO)C1 584600742 346720281 /nfs/dbraw/zinc/72/02/81/346720281.db2.gz ZYOFMDBPZRIAEI-UHFFFAOYSA-N 0 0 178.253 0.050 10 0 ACAERN COC(=O)C1(c2ccncc2N)CC1 584601856 346720819 /nfs/dbraw/zinc/72/08/19/346720819.db2.gz IPIFGNAIQSBIOV-UHFFFAOYSA-N 0 0 192.218 0.868 10 0 ACAERN Nc1cnn([C@H]2CCC[C@@H](O)C2)c1 584601565 346720838 /nfs/dbraw/zinc/72/08/38/346720838.db2.gz YYRGVLRUQOTMDP-DTWKUNHWSA-N 0 0 181.239 0.941 10 0 ACAERN OCCOc1nccc2n[nH]cc12 584602169 346720870 /nfs/dbraw/zinc/72/08/70/346720870.db2.gz ZEIVERDFXOPGPM-UHFFFAOYSA-N 0 0 179.179 0.329 10 0 ACAERN COC(=O)[C@@H](N)CC1(OC)CC1 584601823 346721122 /nfs/dbraw/zinc/72/11/22/346721122.db2.gz FZAHSWCHPXKORJ-LURJTMIESA-N 0 0 173.212 0.056 10 0 ACAERN Nc1cnn([C@@H]2CCC[C@@H](O)C2)c1 584601566 346721145 /nfs/dbraw/zinc/72/11/45/346721145.db2.gz YYRGVLRUQOTMDP-RKDXNWHRSA-N 0 0 181.239 0.941 10 0 ACAERN COC(=O)[C@H](N)CC1(OC)CC1 584601826 346721184 /nfs/dbraw/zinc/72/11/84/346721184.db2.gz FZAHSWCHPXKORJ-ZCFIWIBFSA-N 0 0 173.212 0.056 10 0 ACAERN COC(=O)[C@H](F)C(=O)OC(C)(C)C 584604029 346721890 /nfs/dbraw/zinc/72/18/90/346721890.db2.gz GFAPBURAJNEQSU-YFKPBYRVSA-N 0 0 192.186 0.839 10 0 ACAERN COC(=O)c1nsc2c1COC2 584604008 346722178 /nfs/dbraw/zinc/72/21/78/346722178.db2.gz DNAPEUMFUXURRI-UHFFFAOYSA-N 0 0 185.204 0.960 10 0 ACAERN COC(=O)c1nccc2c1COC2 584604118 346722250 /nfs/dbraw/zinc/72/22/50/346722250.db2.gz OFGLPZVBDRHRSE-UHFFFAOYSA-N 0 0 179.175 0.898 10 0 ACAERN CNOC(=N)c1ccco1 584603952 346722253 /nfs/dbraw/zinc/72/22/53/346722253.db2.gz CBSZHCMEOAXKBD-UHFFFAOYSA-N 0 0 140.142 0.756 10 0 ACAERN COC(=O)[C@@H](F)C(=O)OC(C)(C)C 584604028 346722274 /nfs/dbraw/zinc/72/22/74/346722274.db2.gz GFAPBURAJNEQSU-RXMQYKEDSA-N 0 0 192.186 0.839 10 0 ACAERN COC(=O)CCn1cc(C=O)c(C)n1 584606690 346722511 /nfs/dbraw/zinc/72/25/11/346722511.db2.gz MIIYUOOSSFEWTE-UHFFFAOYSA-N 0 0 196.206 0.567 10 0 ACAERN COC(=O)C1=CC(C)=C[C@@H](OC)O1 584606575 346722520 /nfs/dbraw/zinc/72/25/20/346722520.db2.gz CQEWVSZVNLAMFR-QMMMGPOBSA-N 0 0 184.191 0.992 10 0 ACAERN C[C@@H]1[C@H](F)C[NH2+][C@@H]1C(=O)[O-] 584605879 346722523 /nfs/dbraw/zinc/72/25/23/346722523.db2.gz PNGLUJBXOCVDGG-WDCZJNDASA-N 0 0 147.149 0.017 10 0 ACAERN O=C1Nc2cccc(CCO)c2C1=O 584605846 346722583 /nfs/dbraw/zinc/72/25/83/346722583.db2.gz YXUXCBADWFQSJN-UHFFFAOYSA-N 0 0 191.186 0.356 10 0 ACAERN C[C@H]1[C@H](F)C[NH2+][C@@H]1C(=O)[O-] 584605878 346722615 /nfs/dbraw/zinc/72/26/15/346722615.db2.gz PNGLUJBXOCVDGG-LMVFSUKVSA-N 0 0 147.149 0.017 10 0 ACAERN C[S@@](=O)NCC(F)(F)F 584605526 346722670 /nfs/dbraw/zinc/72/26/70/346722670.db2.gz WRQPTVVNAJCIRE-SECBINFHSA-N 0 0 161.148 0.432 10 0 ACAERN C[C@H]1[C@@H](C(=O)[O-])[NH2+]C[C@@H]1F 584605880 346722686 /nfs/dbraw/zinc/72/26/86/346722686.db2.gz PNGLUJBXOCVDGG-WISUUJSJSA-N 0 0 147.149 0.017 10 0 ACAERN O=c1[nH]ccc2cnsc12 584605773 346722716 /nfs/dbraw/zinc/72/27/16/346722716.db2.gz SRHPUPKKKRIYSY-UHFFFAOYSA-N 0 0 152.178 0.985 10 0 ACAERN COC(=O)CC(=O)C(C)(C)C(C)=O 584606503 346722799 /nfs/dbraw/zinc/72/27/99/346722799.db2.gz AOYPJZAJSAPYOU-UHFFFAOYSA-N 0 0 186.207 0.734 10 0 ACAERN COC(=O)C1=CC(C)=C[C@H](OC)O1 584606570 346722822 /nfs/dbraw/zinc/72/28/22/346722822.db2.gz CQEWVSZVNLAMFR-MRVPVSSYSA-N 0 0 184.191 0.992 10 0 ACAERN C[S@](=O)NCC(F)(F)F 584605527 346722830 /nfs/dbraw/zinc/72/28/30/346722830.db2.gz WRQPTVVNAJCIRE-VIFPVBQESA-N 0 0 161.148 0.432 10 0 ACAERN Cc1nc2ccc(CO)nn2c1C 584605984 346722915 /nfs/dbraw/zinc/72/29/15/346722915.db2.gz UPUNQGRBWZASHH-UHFFFAOYSA-N 0 0 177.207 0.838 10 0 ACAERN COC(=O)CC1=C(C)[C@H](C)OC1=O 584606726 346722973 /nfs/dbraw/zinc/72/29/73/346722973.db2.gz KRXHKGJLAIQMQL-LURJTMIESA-N 0 0 184.191 0.811 10 0 ACAERN COC(=O)CC1=C(C)[C@@H](C)OC1=O 584606728 346722981 /nfs/dbraw/zinc/72/29/81/346722981.db2.gz KRXHKGJLAIQMQL-ZCFIWIBFSA-N 0 0 184.191 0.811 10 0 ACAERN NC(=O)c1cn2ccc(N)cc2n1 584605099 346722983 /nfs/dbraw/zinc/72/29/83/346722983.db2.gz CPWNBRZRTMAMLX-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN C[C@@H]1[C@@H](C(=O)[O-])[NH2+]C[C@@H]1F 584605881 346722990 /nfs/dbraw/zinc/72/29/90/346722990.db2.gz PNGLUJBXOCVDGG-YUPRTTJUSA-N 0 0 147.149 0.017 10 0 ACAERN CC(=O)O[C@@H]1CO[C@@H]2C[C@H]1C=CO2 584607184 346723212 /nfs/dbraw/zinc/72/32/12/346723212.db2.gz DJPRGTPYNFTMOI-IWSPIJDZSA-N 0 0 184.191 0.825 10 0 ACAERN C[C@@H]1C[C@H]2OC(=O)C[C@H]2O1 584607291 346723253 /nfs/dbraw/zinc/72/32/53/346723253.db2.gz TXMWCFZVNJBXND-HSUXUTPPSA-N 0 0 142.154 0.479 10 0 ACAERN COC(=O)[C@@H]1C=CC[C@H]2O[C@H]21 584606974 346723313 /nfs/dbraw/zinc/72/33/13/346723313.db2.gz MWLGBZUYTUHODI-QYNIQEEDSA-N 0 0 154.165 0.503 10 0 ACAERN COC(=O)C(C)(C)C(=O)N(C)OC 584606814 346723334 /nfs/dbraw/zinc/72/33/34/346723334.db2.gz XXEGQOYVGCIGMX-UHFFFAOYSA-N 0 0 189.211 0.205 10 0 ACAERN COC(=O)c1n[nH]nc1C1CC1 584606968 346723341 /nfs/dbraw/zinc/72/33/41/346723341.db2.gz MIUJQRVPXUIXGS-UHFFFAOYSA-N 0 0 167.168 0.469 10 0 ACAERN COC(=O)/C=C/O[C@@H](C)C(=O)OC 584606898 346723397 /nfs/dbraw/zinc/72/33/97/346723397.db2.gz NISYKYJZSULTNL-OVCGOVNKSA-N 0 0 188.179 0.251 10 0 ACAERN COC(=O)[C@@H]1C=CC[C@@H]2O[C@@H]21 584606971 346723407 /nfs/dbraw/zinc/72/34/07/346723407.db2.gz MWLGBZUYTUHODI-DSYKOEDSSA-N 0 0 154.165 0.503 10 0 ACAERN CCOC(=O)CO/C=C/C(=O)OC 584606865 346723452 /nfs/dbraw/zinc/72/34/52/346723452.db2.gz HAFJYMBIGNYQGG-SNAWJCMRSA-N 0 0 188.179 0.253 10 0 ACAERN CC=C=CC(=O)N(C)OC 584607622 346724026 /nfs/dbraw/zinc/72/40/26/346724026.db2.gz VTYANSTWNDKHGM-UHFFFAOYSA-N 0 0 141.170 0.737 10 0 ACAERN OCCNSc1ccccn1 584607802 346724109 /nfs/dbraw/zinc/72/41/09/346724109.db2.gz HAXBCIVBNKPQRI-UHFFFAOYSA-N 0 0 170.237 0.671 10 0 ACAERN OCCNSc1ccncc1 584607973 346724441 /nfs/dbraw/zinc/72/44/41/346724441.db2.gz ZATRLXJJOOOXOS-UHFFFAOYSA-N 0 0 170.237 0.671 10 0 ACAERN CCOC(=O)CC[C@H]1O[C@@H]1C(C)=O 584609006 346724928 /nfs/dbraw/zinc/72/49/28/346724928.db2.gz UCKWYNXBXKMVMX-VXNVDRBHSA-N 0 0 186.207 0.686 10 0 ACAERN CCOC(=O)CC[C@H]1O[C@H]1C(C)=O 584609005 346725046 /nfs/dbraw/zinc/72/50/46/346725046.db2.gz UCKWYNXBXKMVMX-APPZFPTMSA-N 0 0 186.207 0.686 10 0 ACAERN C/C=C/C=C/[C@H](O)CC(=O)N(C)OC 584609116 346725072 /nfs/dbraw/zinc/72/50/72/346725072.db2.gz RDUBDKVYZHIBFT-IAKNQCKFSA-N 0 0 199.250 0.890 10 0 ACAERN C/C=C/C=C/[C@@H](O)CC(=O)N(C)OC 584609119 346725129 /nfs/dbraw/zinc/72/51/29/346725129.db2.gz RDUBDKVYZHIBFT-QLZAQQANSA-N 0 0 199.250 0.890 10 0 ACAERN C/C=C/CC(=O)N1CCOCC1 584609341 346725536 /nfs/dbraw/zinc/72/55/36/346725536.db2.gz IUKXRPHUXRRQRV-NSCUHMNNSA-N 0 0 169.224 0.811 10 0 ACAERN COC(=O)/C(C)=C/NC(C)=O 584610227 346726340 /nfs/dbraw/zinc/72/63/40/346726340.db2.gz PSCUELPWYHKZTB-SNAWJCMRSA-N 0 0 157.169 0.199 10 0 ACAERN CCOCOCC[C@@H]1CO1 584610332 346726517 /nfs/dbraw/zinc/72/65/17/346726517.db2.gz QKADMANOOLPGTH-SSDOTTSWSA-N 0 0 146.186 0.786 10 0 ACAERN COC(=O)C=CNc1ncccn1 584610130 346726519 /nfs/dbraw/zinc/72/65/19/346726519.db2.gz KIFSNMXRBBKBMH-ZZXKWVIFSA-N 0 0 179.179 0.575 10 0 ACAERN CC(=O)N(C)/C=C/[C@H](C)N(C)C(C)=O 584610005 346726526 /nfs/dbraw/zinc/72/65/26/346726526.db2.gz BBJNLKLDUJSDAA-CZEYKFRCSA-N 0 0 198.266 0.845 10 0 ACAERN CC(=O)N(C)/C=C/[C@@H](C)N(C)C(C)=O 584610010 346726616 /nfs/dbraw/zinc/72/66/16/346726616.db2.gz BBJNLKLDUJSDAA-HYDMIIDASA-N 0 0 198.266 0.845 10 0 ACAERN COC(=O)/C=C/N(C)C(C)=O 584610208 346726640 /nfs/dbraw/zinc/72/66/40/346726640.db2.gz NCIZYDKVLWOOAR-SNAWJCMRSA-N 0 0 157.169 0.151 10 0 ACAERN CC(=O)N1CCCN2C(=O)OC[C@@H]12 584610671 346726954 /nfs/dbraw/zinc/72/69/54/346726954.db2.gz LGMDUIXMUQSRBU-ZETCQYMHSA-N 0 0 184.195 0.017 10 0 ACAERN CCC=C1OC(=O)C(C)C1=N 584610620 346726996 /nfs/dbraw/zinc/72/69/96/346726996.db2.gz UHUOYKZKTNMNOK-FCJGRKLLSA-N 0 0 153.181 0.721 10 0 ACAERN CC1(C)CN[C@H]2COC(=O)N2C1 584610661 346727059 /nfs/dbraw/zinc/72/70/59/346727059.db2.gz HZOPTLCWAQUYBG-ZCFIWIBFSA-N 0 0 170.212 0.394 10 0 ACAERN COC(=O)[C@H](NO)c1ccc[nH]1 584610473 346727095 /nfs/dbraw/zinc/72/70/95/346727095.db2.gz VMFCWJODIXMADG-ZCFIWIBFSA-N 0 0 170.168 0.208 10 0 ACAERN CC1(C)CN[C@@H]2COC(=O)N2C1 584610660 346727103 /nfs/dbraw/zinc/72/71/03/346727103.db2.gz HZOPTLCWAQUYBG-LURJTMIESA-N 0 0 170.212 0.394 10 0 ACAERN OC1N=N[C@@H](Cc2ccccc2)CN1 584610688 346727170 /nfs/dbraw/zinc/72/71/70/346727170.db2.gz FFAJSKIFASBBEX-VIFPVBQESA-N 0 0 191.234 0.415 10 0 ACAERN CC(=O)N1CCCN2C(=O)OC[C@H]12 584610670 346727198 /nfs/dbraw/zinc/72/71/98/346727198.db2.gz LGMDUIXMUQSRBU-SSDOTTSWSA-N 0 0 184.195 0.017 10 0 ACAERN O=C1OC[C@H]2NCCCCN12 584610674 346727214 /nfs/dbraw/zinc/72/72/14/346727214.db2.gz LRUCYBDLLJAQMH-LURJTMIESA-N 0 0 156.185 0.148 10 0 ACAERN COC[C@H]1Cc2ccccc2CN1N 584610527 346727221 /nfs/dbraw/zinc/72/72/21/346727221.db2.gz LGPASTNGDHSADP-LLVKDONJSA-N 0 0 192.262 0.933 10 0 ACAERN CN1CCCN2C(=O)OC[C@@H]12 584610720 346727454 /nfs/dbraw/zinc/72/74/54/346727454.db2.gz UIMRZAODPHNTGG-LURJTMIESA-N 0 0 156.185 0.100 10 0 ACAERN CN1CCCN2C(=O)OC[C@H]12 584610722 346727461 /nfs/dbraw/zinc/72/74/61/346727461.db2.gz UIMRZAODPHNTGG-ZCFIWIBFSA-N 0 0 156.185 0.100 10 0 ACAERN Cc1ccc2n1[C@@H](C)C(=O)NC2 584610757 346727488 /nfs/dbraw/zinc/72/74/88/346727488.db2.gz RHKLXFULEYPFLR-ZETCQYMHSA-N 0 0 164.208 0.987 10 0 ACAERN C[C@@H]1NC(=O)N(c2cc[nH]c2)C1=O 584610709 346727540 /nfs/dbraw/zinc/72/75/40/346727540.db2.gz IHYLMGHMYNYFLR-YFKPBYRVSA-N 0 0 179.179 0.459 10 0 ACAERN CC(=O)[C@@H]1CN1C(=O)C(C)(C)C 584610740 346727699 /nfs/dbraw/zinc/72/76/99/346727699.db2.gz ZBXQOLOJHRIELP-BYDSUWOYSA-N 0 0 169.224 0.832 10 0 ACAERN COC[C@@H]1Cc2ccccc2CN1N 584610795 346727782 /nfs/dbraw/zinc/72/77/82/346727782.db2.gz LGPASTNGDHSADP-NSHDSACASA-N 0 0 192.262 0.933 10 0 ACAERN C/C1=C/CC(=O)COCC(=O)C1 584611435 346727964 /nfs/dbraw/zinc/72/79/64/346727964.db2.gz GIQMOOSZLDNLMA-UQCOIBPSSA-N 0 0 168.192 0.881 10 0 ACAERN COC(=O)/C(C)=C\NC(C)=O 584611917 346728187 /nfs/dbraw/zinc/72/81/87/346728187.db2.gz PSCUELPWYHKZTB-PLNGDYQASA-N 0 0 157.169 0.199 10 0 ACAERN Cc1ncc(N2CCCC2=O)n1C 584612813 346728733 /nfs/dbraw/zinc/72/87/33/346728733.db2.gz OTSYRQLGRNAAOB-UHFFFAOYSA-N 0 0 179.223 0.855 10 0 ACAERN CCCCC(=O)CN1C(=O)CCC1=O 584613581 346728480 /nfs/dbraw/zinc/72/84/80/346728480.db2.gz XVLHVSJQQLESIQ-UHFFFAOYSA-N 0 0 197.234 0.895 10 0 ACAERN Cc1nc(N2CCCC2=O)cn1C 584612681 346728525 /nfs/dbraw/zinc/72/85/25/346728525.db2.gz CSSHABZRQXQZQG-UHFFFAOYSA-N 0 0 179.223 0.855 10 0 ACAERN CC(=O)O[C@@H](C)Cn1cncn1 584612771 346728534 /nfs/dbraw/zinc/72/85/34/346728534.db2.gz LZHMIHUGNIIWML-LURJTMIESA-N 0 0 169.184 0.230 10 0 ACAERN Cn1cc(N2CCCC2=O)cn1 584612844 346728542 /nfs/dbraw/zinc/72/85/42/346728542.db2.gz QHDIASIRHSZFAL-UHFFFAOYSA-N 0 0 165.196 0.547 10 0 ACAERN Cn1cnc(N2CCCC2=O)c1 584612779 346728549 /nfs/dbraw/zinc/72/85/49/346728549.db2.gz NIJIFVNWWAFKAH-UHFFFAOYSA-N 0 0 165.196 0.547 10 0 ACAERN Cn1cncc1N1CCCC1=O 584612744 346728570 /nfs/dbraw/zinc/72/85/70/346728570.db2.gz IXEWEWKKSQNSPF-UHFFFAOYSA-N 0 0 165.196 0.547 10 0 ACAERN CC(=O)O[C@H](C)Cn1cncn1 584612774 346728647 /nfs/dbraw/zinc/72/86/47/346728647.db2.gz LZHMIHUGNIIWML-ZCFIWIBFSA-N 0 0 169.184 0.230 10 0 ACAERN CC(=O)N1CCC2=C(C1)OCC2 584613543 346728786 /nfs/dbraw/zinc/72/87/86/346728786.db2.gz RVVIGCXKLBMYOC-UHFFFAOYSA-N 0 0 167.208 0.913 10 0 ACAERN Nc1c(O)cc(F)cc1O 584615006 346729431 /nfs/dbraw/zinc/72/94/31/346729431.db2.gz MDCULZTYOKLIGU-UHFFFAOYSA-N 0 0 143.117 0.819 10 0 ACAERN CC(C)(C)n1nncc1C=O 584617239 346729844 /nfs/dbraw/zinc/72/98/44/346729844.db2.gz RJPALDARSMAXDY-UHFFFAOYSA-N 0 0 153.185 0.846 10 0 ACAERN CCCC(=O)N1CC(=O)CC1=O 584616584 346729906 /nfs/dbraw/zinc/72/99/06/346729906.db2.gz XHULQOPWUGRMKD-UHFFFAOYSA-N 0 0 169.180 0.115 10 0 ACAERN C[C@H](O)Cn1ncc2cc(N)ccc21 584617912 346729908 /nfs/dbraw/zinc/72/99/08/346729908.db2.gz RQXPJRZJTINHSW-ZETCQYMHSA-N 0 0 191.234 0.999 10 0 ACAERN CCOC(=O)[C@@](C)(N)c1cnn(C)c1 584619136 346729910 /nfs/dbraw/zinc/72/99/10/346729910.db2.gz DPONZJXMWFKREB-VIFPVBQESA-N 0 0 197.238 0.157 10 0 ACAERN COc1nn([C@H]2CC[N@H+](C)C2)cc1N 584619098 346729912 /nfs/dbraw/zinc/72/99/12/346729912.db2.gz FOBMIBAUQYKUNW-ZETCQYMHSA-N 0 0 196.254 0.351 10 0 ACAERN Nc1cc2c[nH]nc2cc1O 584617964 346729918 /nfs/dbraw/zinc/72/99/18/346729918.db2.gz XMODBAPEURJFQH-UHFFFAOYSA-N 0 0 149.153 0.851 10 0 ACAERN Cn1cc(N2CCCC2=O)nc1C=O 584616892 346729962 /nfs/dbraw/zinc/72/99/62/346729962.db2.gz LQZJFIKJGDNCND-UHFFFAOYSA-N 0 0 193.206 0.359 10 0 ACAERN Cc1cc(N)cc2c1nnn2C 584617200 346729975 /nfs/dbraw/zinc/72/99/75/346729975.db2.gz JFEFYYCBLZEPEO-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN CCOC(=O)[C@](C)(N)c1cnn(C)c1 584619135 346729983 /nfs/dbraw/zinc/72/99/83/346729983.db2.gz DPONZJXMWFKREB-SECBINFHSA-N 0 0 197.238 0.157 10 0 ACAERN C[C@@H](O)Cn1ncc2cc(N)ccc21 584617911 346730000 /nfs/dbraw/zinc/73/00/00/346730000.db2.gz RQXPJRZJTINHSW-SSDOTTSWSA-N 0 0 191.234 0.999 10 0 ACAERN COc1nn([C@@H]2CC[N@H+](C)C2)cc1N 584619096 346730125 /nfs/dbraw/zinc/73/01/25/346730125.db2.gz FOBMIBAUQYKUNW-SSDOTTSWSA-N 0 0 196.254 0.351 10 0 ACAERN Cc1n[nH]c(C(C)(C)O)c1N 584619234 346730080 /nfs/dbraw/zinc/73/00/80/346730080.db2.gz HRTSUBWCYAQDNZ-UHFFFAOYSA-N 0 0 155.201 0.528 10 0 ACAERN COC(=O)c1ccc2n[nH]nc2c1F 584617192 346730090 /nfs/dbraw/zinc/73/00/90/346730090.db2.gz HVGQGQLZGKRQCQ-UHFFFAOYSA-N 0 0 195.153 0.884 10 0 ACAERN COC(=O)c1n[nH]c2ncc(O)cc12 584619849 346730581 /nfs/dbraw/zinc/73/05/81/346730581.db2.gz PORNBPMKEFXRKX-UHFFFAOYSA-N 0 0 193.162 0.450 10 0 ACAERN O=C1N[C@H](CO)[C@H]2CCCC[C@H]12 584619459 346730655 /nfs/dbraw/zinc/73/06/55/346730655.db2.gz RGLQTZONCGRVCZ-BIIVOSGPSA-N 0 0 169.224 0.284 10 0 ACAERN O=c1cc2n([nH]1)CCC2 584620089 346730682 /nfs/dbraw/zinc/73/06/82/346730682.db2.gz GLQKDRCOQJDVTB-UHFFFAOYSA-N 0 0 124.143 0.535 10 0 ACAERN N=C(NO)c1cnn(C(F)F)c1 584619250 346730706 /nfs/dbraw/zinc/73/07/06/346730706.db2.gz IAWWZMNUSGXZGU-UHFFFAOYSA-N 0 0 176.126 0.582 10 0 ACAERN COc1nc2n[nH]cc2cc1N 584619682 346730734 /nfs/dbraw/zinc/73/07/34/346730734.db2.gz KLKLXKYRIMDAEX-UHFFFAOYSA-N 0 0 164.168 0.549 10 0 ACAERN Cc1[nH]cc2cn[nH]c(=O)c12 584620243 346730749 /nfs/dbraw/zinc/73/07/49/346730749.db2.gz VOUSROCHQBMSRP-UHFFFAOYSA-N 0 0 149.153 0.972 10 0 ACAERN CSc1cn[n-]c1C(N)=[NH2+] 584619384 346730752 /nfs/dbraw/zinc/73/07/52/346730752.db2.gz MREKOQPIMWLWCI-UHFFFAOYSA-N 0 0 156.214 0.416 10 0 ACAERN O=C1N[C@H](CO)[C@@H]2CCCC[C@@H]12 584619462 346730766 /nfs/dbraw/zinc/73/07/66/346730766.db2.gz RGLQTZONCGRVCZ-BWZBUEFSSA-N 0 0 169.224 0.284 10 0 ACAERN O=C1N[C@H](CO)[C@H]2CCCC[C@@H]12 584619464 346730796 /nfs/dbraw/zinc/73/07/96/346730796.db2.gz RGLQTZONCGRVCZ-XLPZGREQSA-N 0 0 169.224 0.284 10 0 ACAERN CNC(=O)c1n[nH]c(C)c1OC 584619726 346730830 /nfs/dbraw/zinc/73/08/30/346730830.db2.gz ZQAIDPRTOYOKES-UHFFFAOYSA-N 0 0 169.184 0.086 10 0 ACAERN O=C1N[C@H](CO)[C@@H]2CCCC[C@H]12 584619463 346730864 /nfs/dbraw/zinc/73/08/64/346730864.db2.gz RGLQTZONCGRVCZ-GJMOJQLCSA-N 0 0 169.224 0.284 10 0 ACAERN NC(=[NH2+])c1[n-]ncc1Cl 584619517 346730882 /nfs/dbraw/zinc/73/08/82/346730882.db2.gz SQBQEZFPOHRCCM-UHFFFAOYSA-N 0 0 144.565 0.347 10 0 ACAERN C[C@@H](CO)c1ccc(N)cn1 584629432 346733895 /nfs/dbraw/zinc/73/38/95/346733895.db2.gz IDSJZIHADHJOSL-LURJTMIESA-N 0 0 152.197 0.760 10 0 ACAERN CNC(=O)c1cc(N)cc(C)n1 584628660 346734021 /nfs/dbraw/zinc/73/40/21/346734021.db2.gz MBYBPSAVZBEFCP-UHFFFAOYSA-N 0 0 165.196 0.332 10 0 ACAERN Cc1noc([C@H](C)N2CCNC2=O)n1 584625054 346732106 /nfs/dbraw/zinc/73/21/06/346732106.db2.gz BRQYZMWNFREYDJ-YFKPBYRVSA-N 0 0 196.210 0.464 10 0 ACAERN Nc1cnc(C2=C[C@@H](O)CCC2)cn1 584624648 346732158 /nfs/dbraw/zinc/73/21/58/346732158.db2.gz AYXWKWLCTNFIHY-QMMMGPOBSA-N 0 0 191.234 0.987 10 0 ACAERN Nc1cnc(C2=C[C@H](O)CCC2)cn1 584624646 346732237 /nfs/dbraw/zinc/73/22/37/346732237.db2.gz AYXWKWLCTNFIHY-MRVPVSSYSA-N 0 0 191.234 0.987 10 0 ACAERN COCO[C@H]1C(=O)N[C@H]1CCC1CC1 584624906 346732306 /nfs/dbraw/zinc/73/23/06/346732306.db2.gz LVXIQLPYLWCBIX-DTWKUNHWSA-N 0 0 199.250 0.664 10 0 ACAERN Cc1noc([C@@H](C)N2CCNC2=O)n1 584625053 346732330 /nfs/dbraw/zinc/73/23/30/346732330.db2.gz BRQYZMWNFREYDJ-RXMQYKEDSA-N 0 0 196.210 0.464 10 0 ACAERN CN1CCN(c2ccn(C)n2)C1=O 584625174 346732359 /nfs/dbraw/zinc/73/23/59/346732359.db2.gz JZLYMBDHLFYLFL-UHFFFAOYSA-N 0 0 180.211 0.292 10 0 ACAERN COC(=O)CCc1cnc(N)cn1 584628237 346733088 /nfs/dbraw/zinc/73/30/88/346733088.db2.gz CAYHPTMRBMFMOC-UHFFFAOYSA-N 0 0 181.195 0.164 10 0 ACAERN Cn1ccnc1[C@H]1CNC(=O)O1 584627313 346733227 /nfs/dbraw/zinc/73/32/27/346733227.db2.gz TXEBWISDUDFLMN-RXMQYKEDSA-N 0 0 167.168 0.201 10 0 ACAERN Cn1ccc(N2CCOC2=O)n1 584627006 346733230 /nfs/dbraw/zinc/73/32/30/346733230.db2.gz BFQNHBJIYRSAGX-UHFFFAOYSA-N 0 0 167.168 0.377 10 0 ACAERN CCOC(=O)[C@@]1(C)CNC(=O)OC1 584626669 346733267 /nfs/dbraw/zinc/73/32/67/346733267.db2.gz YRFMSXUVLLWWAK-QMMMGPOBSA-N 0 0 187.195 0.296 10 0 ACAERN C[C@H](CO)c1cnc(N)cn1 584628219 346733269 /nfs/dbraw/zinc/73/32/69/346733269.db2.gz BCMKYCZTMHOYQA-RXMQYKEDSA-N 0 0 153.185 0.155 10 0 ACAERN CCOC(=O)[C@]1(C)CNC(=O)OC1 584626668 346733312 /nfs/dbraw/zinc/73/33/12/346733312.db2.gz YRFMSXUVLLWWAK-MRVPVSSYSA-N 0 0 187.195 0.296 10 0 ACAERN Cn1ccnc1[C@@H]1CNC(=O)O1 584627321 346733332 /nfs/dbraw/zinc/73/33/32/346733332.db2.gz TXEBWISDUDFLMN-YFKPBYRVSA-N 0 0 167.168 0.201 10 0 ACAERN COCCc1cnc(N)cn1 584628239 346733371 /nfs/dbraw/zinc/73/33/71/346733371.db2.gz GWMONUOJKUOFCT-UHFFFAOYSA-N 0 0 153.185 0.248 10 0 ACAERN Nc1cnc([C@H]2CCC(=O)NC2)cn1 584627104 346733380 /nfs/dbraw/zinc/73/33/80/346733380.db2.gz HCXISKUUKNZXLP-LURJTMIESA-N 0 0 192.222 0.052 10 0 ACAERN C[C@@H](CO)c1cnc(N)cn1 584628220 346733382 /nfs/dbraw/zinc/73/33/82/346733382.db2.gz BCMKYCZTMHOYQA-YFKPBYRVSA-N 0 0 153.185 0.155 10 0 ACAERN Nc1cnc([C@@H]2CCC(=O)NC2)cn1 584627105 346733388 /nfs/dbraw/zinc/73/33/88/346733388.db2.gz HCXISKUUKNZXLP-ZCFIWIBFSA-N 0 0 192.222 0.052 10 0 ACAERN C[C@@H]1CCN(c2ccn(C)n2)C1=O 584629298 346733596 /nfs/dbraw/zinc/73/35/96/346733596.db2.gz DBPYDXKTPJTSAE-SSDOTTSWSA-N 0 0 179.223 0.793 10 0 ACAERN CCNc1cnc(C(=N)NO)cn1 584628635 346733604 /nfs/dbraw/zinc/73/36/04/346733604.db2.gz QRFUQMYHNSUDJD-UHFFFAOYSA-N 0 0 181.199 0.213 10 0 ACAERN CCNC(=O)c1ncc(N)cc1C 584628786 346733647 /nfs/dbraw/zinc/73/36/47/346733647.db2.gz RSFCZEQNIVMZBU-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN CNC(=O)c1ncc(N)cc1Cl 584628796 346733690 /nfs/dbraw/zinc/73/36/90/346733690.db2.gz SBFJBFIAHSJKCZ-UHFFFAOYSA-N 0 0 185.614 0.677 10 0 ACAERN Nc1cnc(C2=CCOCC2)cn1 584628528 346733743 /nfs/dbraw/zinc/73/37/43/346733743.db2.gz MTLYMQNHOKQRMK-UHFFFAOYSA-N 0 0 177.207 0.863 10 0 ACAERN CNC(=O)c1ncc(N)cc1C 584628472 346733746 /nfs/dbraw/zinc/73/37/46/346733746.db2.gz HYDUBJXQIUNNEN-UHFFFAOYSA-N 0 0 165.196 0.332 10 0 ACAERN C[C@H](CO)c1ccc(N)cn1 584629435 346733750 /nfs/dbraw/zinc/73/37/50/346733750.db2.gz IDSJZIHADHJOSL-ZCFIWIBFSA-N 0 0 152.197 0.760 10 0 ACAERN Nc1ncc(Cl)nc1-n1cncn1 584628737 346733788 /nfs/dbraw/zinc/73/37/88/346733788.db2.gz UJVMVVPICXWDNM-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN CNC(=O)c1ncc(N)cc1F 584628411 346733798 /nfs/dbraw/zinc/73/37/98/346733798.db2.gz FTJQHNJHVMSTLZ-UHFFFAOYSA-N 0 0 169.159 0.163 10 0 ACAERN Nc1cnc(CCO)c(F)c1 584629199 346733811 /nfs/dbraw/zinc/73/38/11/346733811.db2.gz ASAGNAIYFAAFRD-UHFFFAOYSA-N 0 0 156.160 0.338 10 0 ACAERN C[C@H]1CCN(c2ccn(C)n2)C1=O 584629303 346733924 /nfs/dbraw/zinc/73/39/24/346733924.db2.gz DBPYDXKTPJTSAE-ZETCQYMHSA-N 0 0 179.223 0.793 10 0 ACAERN CCOCCc1cnc(N)cn1 584628768 346733946 /nfs/dbraw/zinc/73/39/46/346733946.db2.gz VDXVZLMVRYXMAF-UHFFFAOYSA-N 0 0 167.212 0.638 10 0 ACAERN CCC[C@@H]1CC(=O)N[C@@H]1CO 584629585 346734391 /nfs/dbraw/zinc/73/43/91/346734391.db2.gz IYUICGDAUORKLN-RNFRBKRXSA-N 0 0 157.213 0.284 10 0 ACAERN Nc1cnc(CCO)c(Cl)c1 584629730 346734412 /nfs/dbraw/zinc/73/44/12/346734412.db2.gz PUVMTTOAJCSINV-UHFFFAOYSA-N 0 0 172.615 0.852 10 0 ACAERN Cc1ncc([C@H]2CNC(=O)C2)o1 584629645 346734441 /nfs/dbraw/zinc/73/44/41/346734441.db2.gz KSAFKNZHSUMIGS-ZCFIWIBFSA-N 0 0 166.180 0.587 10 0 ACAERN Cc1ncc([C@@H]2CNC(=O)C2)o1 584629642 346734472 /nfs/dbraw/zinc/73/44/72/346734472.db2.gz KSAFKNZHSUMIGS-LURJTMIESA-N 0 0 166.180 0.587 10 0 ACAERN Cc1cc(N2COCCOC2)no1 584629682 346734484 /nfs/dbraw/zinc/73/44/84/346734484.db2.gz OIEWFTVTSOJAEW-UHFFFAOYSA-N 0 0 184.195 0.751 10 0 ACAERN CO[C@H]1C=CO[C@@H](C)[C@@H]1OC 584630684 346734829 /nfs/dbraw/zinc/73/48/29/346734829.db2.gz WXUINHLVYVUDFS-FXQIFTODSA-N 0 0 158.197 0.949 10 0 ACAERN C[C@H]1C=C(C(C)(C)O)C(=O)O1 584630553 346734842 /nfs/dbraw/zinc/73/48/42/346734842.db2.gz UCLWUHFODZBWIK-YFKPBYRVSA-N 0 0 156.181 0.629 10 0 ACAERN O=C1CC[C@@H]2CC[C@@H](CO)CN12 584630468 346734884 /nfs/dbraw/zinc/73/48/84/346734884.db2.gz DSCGEJXASFQXLO-SFYZADRCSA-N 0 0 169.224 0.380 10 0 ACAERN O=C(CC1CC1)N1CCOC1=O 584630495 346734994 /nfs/dbraw/zinc/73/49/94/346734994.db2.gz ISWOUFBBXXNWQU-UHFFFAOYSA-N 0 0 169.180 0.765 10 0 ACAERN C[C@@H]1C=C(C(C)(C)O)C(=O)O1 584630552 346735014 /nfs/dbraw/zinc/73/50/14/346735014.db2.gz UCLWUHFODZBWIK-RXMQYKEDSA-N 0 0 156.181 0.629 10 0 ACAERN CC[C@H]1[C@@H](CO)NC(=O)C1(F)F 584630297 346735085 /nfs/dbraw/zinc/73/50/85/346735085.db2.gz XHZQUSYKOMQUMP-CRCLSJGQSA-N 0 0 179.166 0.139 10 0 ACAERN O=c1cccc2n1[C@H](CO)CC2 584630791 346735349 /nfs/dbraw/zinc/73/53/49/346735349.db2.gz IXCLEUJLQYGBPP-QMMMGPOBSA-N 0 0 165.192 0.328 10 0 ACAERN O=c1cccc2n1[C@@H](CO)CC2 584630788 346735530 /nfs/dbraw/zinc/73/55/30/346735530.db2.gz IXCLEUJLQYGBPP-MRVPVSSYSA-N 0 0 165.192 0.328 10 0 ACAERN CCc1cc(C(=N)N)no1 584631916 346735782 /nfs/dbraw/zinc/73/57/82/346735782.db2.gz CBGKTGVSSIUBHY-UHFFFAOYSA-N 0 0 139.158 0.521 10 0 ACAERN COc1cc[n+]([O-])cc1Cl 584631472 346735812 /nfs/dbraw/zinc/73/58/12/346735812.db2.gz UKICPHOOJAKJSY-UHFFFAOYSA-N 0 0 159.572 0.982 10 0 ACAERN COC(=O)N1C(=O)C[C@@H](C)C1=O 584631574 346735817 /nfs/dbraw/zinc/73/58/17/346735817.db2.gz SQDOODJHQCWDDJ-SCSAIBSYSA-N 0 0 171.152 0.148 10 0 ACAERN C[C@H]1C(=O)Nc2nc3ncccc3n21 584631958 346735840 /nfs/dbraw/zinc/73/58/40/346735840.db2.gz DWDLLOWGUOMLHT-YFKPBYRVSA-N 0 0 188.190 0.944 10 0 ACAERN CCCOC(C)(C)[C@@H](O)CO 584631587 346735849 /nfs/dbraw/zinc/73/58/49/346735849.db2.gz XSQVEHSKHUSXKO-ZETCQYMHSA-N 0 0 162.229 0.545 10 0 ACAERN CCC[C@H]1CNC(=O)[C@@H](C)O1 584631513 346735856 /nfs/dbraw/zinc/73/58/56/346735856.db2.gz BHKMDDPABGKHHU-RQJHMYQMSA-N 0 0 157.213 0.690 10 0 ACAERN CCCOC(C)(C)[C@H](O)CO 584631586 346735871 /nfs/dbraw/zinc/73/58/71/346735871.db2.gz XSQVEHSKHUSXKO-SSDOTTSWSA-N 0 0 162.229 0.545 10 0 ACAERN C=c1c(=O)[nH]c2nc3ccccc3n12 584631520 346735967 /nfs/dbraw/zinc/73/59/67/346735967.db2.gz FCBSOJCNIKPOLG-UHFFFAOYSA-N 0 0 185.186 0.717 10 0 ACAERN C[C@@H]1C(=O)Nc2nc3ncccc3n21 584631955 346735974 /nfs/dbraw/zinc/73/59/74/346735974.db2.gz DWDLLOWGUOMLHT-RXMQYKEDSA-N 0 0 188.190 0.944 10 0 ACAERN CCC[C@H]1CNC(=O)[C@H](C)O1 584631512 346735984 /nfs/dbraw/zinc/73/59/84/346735984.db2.gz BHKMDDPABGKHHU-BQBZGAKWSA-N 0 0 157.213 0.690 10 0 ACAERN O=C1C=C(Oc2ccccc2)C(=O)N1 584631848 346735987 /nfs/dbraw/zinc/73/59/87/346735987.db2.gz XNEZMYBGBPXVTL-UHFFFAOYSA-N 0 0 189.170 0.606 10 0 ACAERN COC(=O)N1C(=O)C[C@H](C)C1=O 584631573 346736012 /nfs/dbraw/zinc/73/60/12/346736012.db2.gz SQDOODJHQCWDDJ-BYPYZUCNSA-N 0 0 171.152 0.148 10 0 ACAERN NC(=O)c1ccc(C2(F)CC2)[nH]c1=O 584632282 346736388 /nfs/dbraw/zinc/73/63/88/346736388.db2.gz JJYCCQKFAFQNFU-UHFFFAOYSA-N 0 0 196.181 0.845 10 0 ACAERN CC(C)(O)c1cc(N)on1 584632402 346736431 /nfs/dbraw/zinc/73/64/31/346736431.db2.gz XSWXOMIGMBUURY-UHFFFAOYSA-N 0 0 142.158 0.484 10 0 ACAERN C[C@@H]1CC(=O)N2[C@@H]1COC2(C)C 584632555 346736460 /nfs/dbraw/zinc/73/64/60/346736460.db2.gz NECFLFBYLZWOOT-RNFRBKRXSA-N 0 0 169.224 0.990 10 0 ACAERN CCCc1cc(C(=N)N)no1 584632299 346736476 /nfs/dbraw/zinc/73/64/76/346736476.db2.gz RVNQSFUEUCNJMO-UHFFFAOYSA-N 0 0 153.185 0.911 10 0 ACAERN Cc1c(N)c(=O)n(C2CCC2)n1C 584632466 346736486 /nfs/dbraw/zinc/73/64/86/346736486.db2.gz GUMTWMOEOVNZRA-UHFFFAOYSA-N 0 0 181.239 0.802 10 0 ACAERN C[C@H]1CC(=O)N2[C@H]1COC2(C)C 584632553 346736533 /nfs/dbraw/zinc/73/65/33/346736533.db2.gz NECFLFBYLZWOOT-BQBZGAKWSA-N 0 0 169.224 0.990 10 0 ACAERN CCn1nc(-c2ccccn2)oc1=O 584632443 346736572 /nfs/dbraw/zinc/73/65/72/346736572.db2.gz QNAIKIWRHAZCJP-UHFFFAOYSA-N 0 0 191.190 0.918 10 0 ACAERN COCc1cc(C(=N)N)no1 584632363 346736581 /nfs/dbraw/zinc/73/65/81/346736581.db2.gz VSWMHOXCLYZMRY-UHFFFAOYSA-N 0 0 155.157 0.105 10 0 ACAERN COc1cc(N)cnc1-n1nccn1 584633476 346736589 /nfs/dbraw/zinc/73/65/89/346736589.db2.gz LWAJMQWDKRXGQO-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN Cn1nccc1Nc1nccc(=O)[nH]1 584634272 346736966 /nfs/dbraw/zinc/73/69/66/346736966.db2.gz NHNCMEXQCNEBKK-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN CCOCC(=O)[C@@H](C)C(=O)OCC 584635895 346737161 /nfs/dbraw/zinc/73/71/61/346737161.db2.gz NMRWBPSFBKUYQW-SSDOTTSWSA-N 0 0 188.223 0.791 10 0 ACAERN Nc1cnc(N2CC[C@@H](O)C2)c(F)c1 584635299 346737253 /nfs/dbraw/zinc/73/72/53/346737253.db2.gz RZMVYIRZOWSNMM-SSDOTTSWSA-N 0 0 197.213 0.374 10 0 ACAERN CCC[C@@](C)(O)c1n[nH]nc1C=O 584635124 346737280 /nfs/dbraw/zinc/73/72/80/346737280.db2.gz VKFSDHSDFUKRMJ-MRVPVSSYSA-N 0 0 183.211 0.625 10 0 ACAERN COc1cc2nc[nH]c2c(OC)n1 584635687 346737300 /nfs/dbraw/zinc/73/73/00/346737300.db2.gz AFHPIOUZOVJUBA-UHFFFAOYSA-N 0 0 179.179 0.975 10 0 ACAERN CCOCC(=O)[C@H](C)C(=O)OCC 584635897 346737311 /nfs/dbraw/zinc/73/73/11/346737311.db2.gz NMRWBPSFBKUYQW-ZETCQYMHSA-N 0 0 188.223 0.791 10 0 ACAERN CCC[C@](C)(O)c1n[nH]nc1C=O 584635125 346737325 /nfs/dbraw/zinc/73/73/25/346737325.db2.gz VKFSDHSDFUKRMJ-QMMMGPOBSA-N 0 0 183.211 0.625 10 0 ACAERN Nc1cnc(N2CC[C@H](O)C2)c(F)c1 584635302 346737514 /nfs/dbraw/zinc/73/75/14/346737514.db2.gz RZMVYIRZOWSNMM-ZETCQYMHSA-N 0 0 197.213 0.374 10 0 ACAERN Cn1nc(Cl)c2cnccc2c1=O 584635902 346737582 /nfs/dbraw/zinc/73/75/82/346737582.db2.gz NAZCXRHDGJCZJX-UHFFFAOYSA-N 0 0 195.609 0.982 10 0 ACAERN CC(=O)c1c(C)n(C)c[n+]1[O-] 584635663 346737667 /nfs/dbraw/zinc/73/76/67/346737667.db2.gz OUICKFZVGLQYBU-UHFFFAOYSA-N 0 0 154.169 0.170 10 0 ACAERN O=S1(=O)N=C(c2ccccc2)CN1 584636508 346737894 /nfs/dbraw/zinc/73/78/94/346737894.db2.gz WYCQWDKCFKUGPY-UHFFFAOYSA-N 0 0 196.231 0.324 10 0 ACAERN O=c1[nH]cnc2nc3ccccn3c12 584636277 346738059 /nfs/dbraw/zinc/73/80/59/346738059.db2.gz OHRGZXJNZBBZBA-UHFFFAOYSA-N 0 0 186.174 0.983 10 0 ACAERN COn1c(C)cc2occc2c1=O 584638682 346738295 /nfs/dbraw/zinc/73/82/95/346738295.db2.gz LQINMDBAJXVLMF-UHFFFAOYSA-N 0 0 179.175 0.961 10 0 ACAERN [NH3+][C@H]1C[C@@H](O)c2cccnc21 584638158 346738315 /nfs/dbraw/zinc/73/83/15/346738315.db2.gz VDJYQVKOODKLKM-NKWVEPMBSA-N 0 0 150.181 0.519 10 0 ACAERN Cc1cn2c(=O)cc(O)nc2s1 584638607 346738356 /nfs/dbraw/zinc/73/83/56/346738356.db2.gz ICVXEGIANFGOKM-UHFFFAOYSA-N 0 0 182.204 0.770 10 0 ACAERN [NH3+][C@@H]1C[C@@H](O)c2cccnc21 584638159 346738372 /nfs/dbraw/zinc/73/83/72/346738372.db2.gz VDJYQVKOODKLKM-RNFRBKRXSA-N 0 0 150.181 0.519 10 0 ACAERN [NH3+][C@@H]1C[C@H](O)c2cccnc21 584638160 346738518 /nfs/dbraw/zinc/73/85/18/346738518.db2.gz VDJYQVKOODKLKM-RQJHMYQMSA-N 0 0 150.181 0.519 10 0 ACAERN CC1(C)O[C@@H]2[C@@H](CF)OC(=O)[C@@H]2O1 584638206 346738595 /nfs/dbraw/zinc/73/85/95/346738595.db2.gz BWEIHKPCLJABOR-HSUXUTPPSA-N 0 0 190.170 0.401 10 0 ACAERN [NH3+][C@H]1C[C@H](O)c2cccnc21 584638157 346738609 /nfs/dbraw/zinc/73/86/09/346738609.db2.gz VDJYQVKOODKLKM-BQBZGAKWSA-N 0 0 150.181 0.519 10 0 ACAERN CSc1nc2n[nH]cc2c(=O)n1C 584638477 346738669 /nfs/dbraw/zinc/73/86/69/346738669.db2.gz DAXSBPBJJAYGJM-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN CC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1O 584641141 346739160 /nfs/dbraw/zinc/73/91/60/346739160.db2.gz FGNYXHWHBRGATD-XLPZGREQSA-N 0 0 199.250 0.351 10 0 ACAERN CC[C@@H]1[C@H](O)C(=O)N2[C@@H]1COC2(C)C 584641139 346739180 /nfs/dbraw/zinc/73/91/80/346739180.db2.gz FGNYXHWHBRGATD-RNJXMRFFSA-N 0 0 199.250 0.351 10 0 ACAERN CCn1cnc2c(OC)ncnc21 584640633 346739263 /nfs/dbraw/zinc/73/92/63/346739263.db2.gz CXNOMPAZFVMAFL-UHFFFAOYSA-N 0 0 178.195 0.855 10 0 ACAERN O=S(=O)(c1c[nH]cn1)C1CCC1 584641457 346739286 /nfs/dbraw/zinc/73/92/86/346739286.db2.gz XJACXQIBJQGHPF-UHFFFAOYSA-N 0 0 186.236 0.736 10 0 ACAERN CC(C)Oc1nccn2cnnc12 584640965 346739336 /nfs/dbraw/zinc/73/93/36/346739336.db2.gz YNFOOSFVCPQNGH-UHFFFAOYSA-N 0 0 178.195 0.912 10 0 ACAERN COCn1cnc2cncnc21 584640639 346739341 /nfs/dbraw/zinc/73/93/41/346739341.db2.gz KYFRKKPRYHWXGT-UHFFFAOYSA-N 0 0 164.168 0.430 10 0 ACAERN O=C([O-])C[C@H]1COC2(CC[NH2+]CC2)C1 584643019 346739692 /nfs/dbraw/zinc/73/96/92/346739692.db2.gz BDDSGPWCGPNDIC-MRVPVSSYSA-N 0 0 199.250 0.620 10 0 ACAERN O=C([O-])C[C@@H]1COC2(CC[NH2+]CC2)C1 584643020 346739816 /nfs/dbraw/zinc/73/98/16/346739816.db2.gz BDDSGPWCGPNDIC-QMMMGPOBSA-N 0 0 199.250 0.620 10 0 ACAERN COc1cc(O)ccc1-n1cnnn1 584644629 346739828 /nfs/dbraw/zinc/73/98/28/346739828.db2.gz MKPCSDSJBVSHPZ-UHFFFAOYSA-N 0 0 192.178 0.377 10 0 ACAERN CON(C)C(=O)C(C)(C)C(C)=O 584645558 346740387 /nfs/dbraw/zinc/74/03/87/346740387.db2.gz CHYAJXGMHFAEIX-UHFFFAOYSA-N 0 0 173.212 0.621 10 0 ACAERN C[C@@H]1c2c(N)cnn2CCN1C 584645242 346740392 /nfs/dbraw/zinc/74/03/92/346740392.db2.gz BUHGHGZKOBORNR-ZCFIWIBFSA-N 0 0 166.228 0.472 10 0 ACAERN COC(=O)c1cc(C(C)=O)n(C)n1 584644747 346740424 /nfs/dbraw/zinc/74/04/24/346740424.db2.gz DBOALJABNCDZBJ-UHFFFAOYSA-N 0 0 182.179 0.409 10 0 ACAERN C[C@H]1c2c(N)cnn2CCN1C 584645241 346740433 /nfs/dbraw/zinc/74/04/33/346740433.db2.gz BUHGHGZKOBORNR-LURJTMIESA-N 0 0 166.228 0.472 10 0 ACAERN Cc1cn2cc(N)nc2c(C)n1 584645855 346740476 /nfs/dbraw/zinc/74/04/76/346740476.db2.gz GJSZNZDMWXOXBC-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN COC(=O)C1=C(C)O[C@@H](C)CO1 584645761 346740500 /nfs/dbraw/zinc/74/05/00/346740500.db2.gz FOONJMLTQGNXMC-YFKPBYRVSA-N 0 0 172.180 0.826 10 0 ACAERN COC(=O)C1=C(C)O[C@H](C)CO1 584645754 346740536 /nfs/dbraw/zinc/74/05/36/346740536.db2.gz FOONJMLTQGNXMC-RXMQYKEDSA-N 0 0 172.180 0.826 10 0 ACAERN COc1c[n+]([O-])c(Cl)c(C)c1N 584647676 346741202 /nfs/dbraw/zinc/74/12/02/346741202.db2.gz REIJEOGHFFMZJJ-UHFFFAOYSA-N 0 0 188.614 0.873 10 0 ACAERN CCOC(=O)[C@@](C)(O)C(F)F 584647703 346741215 /nfs/dbraw/zinc/74/12/15/346741215.db2.gz CYVYDBCRLYAZIA-LURJTMIESA-N 0 0 168.139 0.566 10 0 ACAERN Cc1nc(N(C)C)cnc1N 584647284 346741229 /nfs/dbraw/zinc/74/12/29/346741229.db2.gz LCZMJTWYCKVKNN-UHFFFAOYSA-N 0 0 152.201 0.433 10 0 ACAERN NC(=O)c1c(N)c(F)cc(F)c1F 584647435 346741275 /nfs/dbraw/zinc/74/12/75/346741275.db2.gz HYDUSIDZNMCXIV-UHFFFAOYSA-N 0 0 190.124 0.785 10 0 ACAERN O=CC(=O)NCc1ccc(O)cc1 584647588 346741277 /nfs/dbraw/zinc/74/12/77/346741277.db2.gz PRERHXDUBHTJRQ-UHFFFAOYSA-N 0 0 179.175 0.207 10 0 ACAERN CCOC(=O)[C@](C)(O)C(F)F 584647708 346741290 /nfs/dbraw/zinc/74/12/90/346741290.db2.gz CYVYDBCRLYAZIA-ZCFIWIBFSA-N 0 0 168.139 0.566 10 0 ACAERN C=CC(=O)Nc1nccc(C)n1 584647564 346741394 /nfs/dbraw/zinc/74/13/94/346741394.db2.gz WIORJPGSVMUOTQ-UHFFFAOYSA-N 0 0 163.180 0.910 10 0 ACAERN CCOC(=O)/C(=C\C1CC1)NC=O 584647049 346741451 /nfs/dbraw/zinc/74/14/51/346741451.db2.gz NHWTUGOUNPYMMV-VMPITWQZSA-N 0 0 183.207 0.589 10 0 ACAERN Cc1ccc2nn(N(C)C)nc2c1 584647150 346741508 /nfs/dbraw/zinc/74/15/08/346741508.db2.gz KIGZIIYKZSTAOV-UHFFFAOYSA-N 0 0 176.223 0.937 10 0 ACAERN CCOC(=O)/C(=C/C1CC1)NC=O 584647053 346741512 /nfs/dbraw/zinc/74/15/12/346741512.db2.gz NHWTUGOUNPYMMV-YVMONPNESA-N 0 0 183.207 0.589 10 0 ACAERN O=c1[nH]cnc2cc(F)cnc12 584648710 346741885 /nfs/dbraw/zinc/74/18/85/346741885.db2.gz LYZXFWQDYDTXMR-UHFFFAOYSA-N 0 0 165.127 0.870 10 0 ACAERN O=c1[nH]ncc2cc(Cl)cnc12 584649120 346741969 /nfs/dbraw/zinc/74/19/69/346741969.db2.gz VZESZHJNTZFPHI-UHFFFAOYSA-N 0 0 181.582 0.972 10 0 ACAERN CC(=O)Cc1nsc(N(C)C)n1 584647868 346741976 /nfs/dbraw/zinc/74/19/76/346741976.db2.gz NMKOIZPWERKYLV-UHFFFAOYSA-N 0 0 185.252 0.736 10 0 ACAERN C[C@@H](O)[C@@H](NC(N)=O)c1ccccc1 584648037 346742095 /nfs/dbraw/zinc/74/20/95/346742095.db2.gz VTGNYKOWUARJHA-VXNVDRBHSA-N 0 0 194.234 0.777 10 0 ACAERN O=C1O[C@H]2CC[C@H]3[C@@H](CO)C[C@@H]1[C@@H]23 584652562 346742693 /nfs/dbraw/zinc/74/26/93/346742693.db2.gz RYSICHBRJXVQFP-DMAGGPPCSA-N 0 0 182.219 0.566 10 0 ACAERN O=C1O[C@H]2CC[C@H]3[C@@H](CO)C[C@@H]1[C@H]23 584652567 346742829 /nfs/dbraw/zinc/74/28/29/346742829.db2.gz RYSICHBRJXVQFP-QKCLAQEOSA-N 0 0 182.219 0.566 10 0 ACAERN CCN(N(O)N=O)C(C)(C)C 584652853 346742888 /nfs/dbraw/zinc/74/28/88/346742888.db2.gz ALSRHVLEUKREHW-UHFFFAOYSA-N 0 0 162.213 0.695 10 0 ACAERN CN(C)CNC=S 584656746 346742915 /nfs/dbraw/zinc/74/29/15/346742915.db2.gz BTJXIIAVPRHDDF-UHFFFAOYSA-N 0 0 118.205 0.052 10 0 ACAERN O=C1O[C@H]2CC[C@@H]3[C@@H](CO)C[C@@H]1[C@H]23 584652564 346742986 /nfs/dbraw/zinc/74/29/86/346742986.db2.gz RYSICHBRJXVQFP-GOFVFXDOSA-N 0 0 182.219 0.566 10 0 ACAERN O=C1O[C@H]2CC[C@@H]3[C@@H](CO)C[C@@H]1[C@@H]23 584652565 346743019 /nfs/dbraw/zinc/74/30/19/346743019.db2.gz RYSICHBRJXVQFP-HXLXBVJFSA-N 0 0 182.219 0.566 10 0 ACAERN COC(=O)[C@@H]1CCCCCCNN1 584656799 346743301 /nfs/dbraw/zinc/74/33/01/346743301.db2.gz BHYYKPCURSIVJR-QMMMGPOBSA-N 0 0 186.255 0.586 10 0 ACAERN C/C=C/C=C/C(=O)N1CCC1=O 584656980 346743305 /nfs/dbraw/zinc/74/33/05/346743305.db2.gz OHZWRGVOQGDZNY-MQQKCMAXSA-N 0 0 165.192 0.878 10 0 ACAERN 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/nfs/dbraw/zinc/74/61/23/346746123.db2.gz LATHGXUKLGXPPA-NTSWFWBYSA-N 0 0 144.170 0.727 10 0 ACAERN CC(C)CN(C#N)C(=N)N 584660700 346746340 /nfs/dbraw/zinc/74/63/40/346746340.db2.gz GHFAQBFBNARUOE-UHFFFAOYSA-N 0 0 140.190 0.319 10 0 ACAERN CN1C(=O)[C@]2(C)CCCN2C1=S 584661995 346746474 /nfs/dbraw/zinc/74/64/74/346746474.db2.gz MCUZMZBBZQNREX-QMMMGPOBSA-N 0 0 184.264 0.598 10 0 ACAERN N#CN(Cc1ccncc1)C(=N)N 584660769 346746654 /nfs/dbraw/zinc/74/66/54/346746654.db2.gz MTLOYUGAJKMNPG-UHFFFAOYSA-N 0 0 175.195 0.258 10 0 ACAERN COc1c(C(N)=O)ccnc1C 584880402 346747035 /nfs/dbraw/zinc/74/70/35/346747035.db2.gz YRGABFMEEPRKDM-UHFFFAOYSA-N 0 0 166.180 0.498 10 0 ACAERN CC[NH2+][C@H]1C[C@@H](C(=O)[O-])C1 584880180 346747038 /nfs/dbraw/zinc/74/70/38/346747038.db2.gz GDBQEOUWTFARGL-OLQVQODUSA-N 0 0 143.186 0.459 10 0 ACAERN [NH3+][C@@H]1C[C@H]2C[C@@]2(C(=O)[O-])C1 584880098 346747071 /nfs/dbraw/zinc/74/70/71/346747071.db2.gz RGJTZVOPFAIPNJ-HBPOCXIASA-N 0 0 141.170 0.198 10 0 ACAERN C[C@@H]1C[C@]1(C(N)=O)C(=O)OC(C)(C)C 584880191 346747076 /nfs/dbraw/zinc/74/70/76/346747076.db2.gz GZJPASBQEYSFNJ-LDWIPMOCSA-N 0 0 199.250 0.840 10 0 ACAERN C[C@H]1C[C@]1(C(N)=O)C(=O)OC(C)(C)C 584880688 346747570 /nfs/dbraw/zinc/74/75/70/346747570.db2.gz GZJPASBQEYSFNJ-WKEGUHRASA-N 0 0 199.250 0.840 10 0 ACAERN C[C@@H]1C[C@@]1(C(N)=O)C(=O)OC(C)(C)C 584880685 346747604 /nfs/dbraw/zinc/74/76/04/346747604.db2.gz GZJPASBQEYSFNJ-LHLIQPBNSA-N 0 0 199.250 0.840 10 0 ACAERN C[C@H]1C[C@@]1(C(N)=O)C(=O)OC(C)(C)C 584880687 346747831 /nfs/dbraw/zinc/74/78/31/346747831.db2.gz GZJPASBQEYSFNJ-QUBYGPBYSA-N 0 0 199.250 0.840 10 0 ACAERN C[NH2+]C[C@H](O)CC1(C(=O)[O-])CCC1 584881112 346748388 /nfs/dbraw/zinc/74/83/88/346748388.db2.gz NXRWYJZKGRLMJG-SSDOTTSWSA-N 0 0 187.239 0.212 10 0 ACAERN CC(C)(C[NH3+])Cc1n[nH]cc1C(=O)[O-] 584881137 346748402 /nfs/dbraw/zinc/74/84/02/346748402.db2.gz CXNKSWHLJUEKEZ-UHFFFAOYSA-N 0 0 197.238 0.635 10 0 ACAERN CC1(C)CNC(=O)c2[nH]cnc2C1 584881327 346748418 /nfs/dbraw/zinc/74/84/18/346748418.db2.gz HIYPGLOIGMKOTC-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN C[NH2+]C[C@@H](O)CC1(C(=O)[O-])CCC1 584881117 346748488 /nfs/dbraw/zinc/74/84/88/346748488.db2.gz NXRWYJZKGRLMJG-ZETCQYMHSA-N 0 0 187.239 0.212 10 0 ACAERN NC(=S)[C@H]1CCn2ccnc21 584881180 346748493 /nfs/dbraw/zinc/74/84/93/346748493.db2.gz DUAFBHSVNAZCHL-RXMQYKEDSA-N 0 0 167.237 0.657 10 0 ACAERN [NH3+]C[C@@H](O)CC1(C(=O)[O-])CCCC1 584881315 346748504 /nfs/dbraw/zinc/74/85/04/346748504.db2.gz RFXVIXCFWDATQM-ZETCQYMHSA-N 0 0 187.239 0.341 10 0 ACAERN NC(=S)[C@@H]1CCn2ccnc21 584881187 346748510 /nfs/dbraw/zinc/74/85/10/346748510.db2.gz DUAFBHSVNAZCHL-YFKPBYRVSA-N 0 0 167.237 0.657 10 0 ACAERN Cc1cc(C(=O)[O-])nc2c1CC[NH2+]C2 584881905 346748870 /nfs/dbraw/zinc/74/88/70/346748870.db2.gz SQFCMULKBXIIMG-UHFFFAOYSA-N 0 0 192.218 0.734 10 0 ACAERN Cc1nn(C)c2ncc(N)c(N)c12 584881782 346748883 /nfs/dbraw/zinc/74/88/83/346748883.db2.gz ARAZWNFPDULGGG-UHFFFAOYSA-N 0 0 177.211 0.441 10 0 ACAERN CNc1c(N)cnc2c1c(C)nn2C 584881857 346748895 /nfs/dbraw/zinc/74/88/95/346748895.db2.gz FLVYUUQDRGYCML-UHFFFAOYSA-N 0 0 191.238 0.901 10 0 ACAERN CC(C)(C)OC(=O)[C@H](ON)C1CC1 584881563 346748959 /nfs/dbraw/zinc/74/89/59/346748959.db2.gz LSJILUNRAVZLTM-SSDOTTSWSA-N 0 0 187.239 0.997 10 0 ACAERN O=C([O-])c1cnn([C@H]2CCCC[NH2+]2)c1 584881662 346748979 /nfs/dbraw/zinc/74/89/79/346748979.db2.gz YRIYAPBYKWUUFT-QMMMGPOBSA-N 0 0 195.222 0.853 10 0 ACAERN NC(=O)C[C@@H]1CCSC1 584881516 346749016 /nfs/dbraw/zinc/74/90/16/346749016.db2.gz URFVEIHCCVHLOP-YFKPBYRVSA-N 0 0 145.227 0.615 10 0 ACAERN Cc1cc(C(N)=O)cc(F)n1 584881712 346749105 /nfs/dbraw/zinc/74/91/05/346749105.db2.gz NHHYOMLKWGUJNK-UHFFFAOYSA-N 0 0 154.144 0.628 10 0 ACAERN CC(C)(C)OC(=O)[C@@H](ON)C1CC1 584881565 346749136 /nfs/dbraw/zinc/74/91/36/346749136.db2.gz LSJILUNRAVZLTM-ZETCQYMHSA-N 0 0 187.239 0.997 10 0 ACAERN NC(=S)C[C@H]1CCS(=O)(=O)C1 584881574 346749158 /nfs/dbraw/zinc/74/91/58/346749158.db2.gz XGBJSEFOVAVLEI-RXMQYKEDSA-N 0 0 193.293 0.097 10 0 ACAERN O=C([O-])c1cnn([C@@H]2CCCC[NH2+]2)c1 584881660 346749164 /nfs/dbraw/zinc/74/91/64/346749164.db2.gz YRIYAPBYKWUUFT-MRVPVSSYSA-N 0 0 195.222 0.853 10 0 ACAERN NC(=S)C[C@@H]1CCS(=O)(=O)C1 584881584 346749213 /nfs/dbraw/zinc/74/92/13/346749213.db2.gz XGBJSEFOVAVLEI-YFKPBYRVSA-N 0 0 193.293 0.097 10 0 ACAERN NC(=O)C[C@H]1CCSC1 584881512 346749220 /nfs/dbraw/zinc/74/92/20/346749220.db2.gz URFVEIHCCVHLOP-RXMQYKEDSA-N 0 0 145.227 0.615 10 0 ACAERN Cn1c(=NN)[nH]c2cnccc21 584882395 346749551 /nfs/dbraw/zinc/74/95/51/346749551.db2.gz GLCLWRCGPYIZRA-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN Cn1ncc2c(N)c(N)cnc21 584882106 346749639 /nfs/dbraw/zinc/74/96/39/346749639.db2.gz MFVWLPHTXACCOI-UHFFFAOYSA-N 0 0 163.184 0.133 10 0 ACAERN CNc1c(N)cnc2c1cnn2C 584882203 346749650 /nfs/dbraw/zinc/74/96/50/346749650.db2.gz UJGJIOMKSPYPSK-UHFFFAOYSA-N 0 0 177.211 0.592 10 0 ACAERN CCn1ncc2c(N)c(N)cnc21 584882201 346749818 /nfs/dbraw/zinc/74/98/18/346749818.db2.gz UGTXFBNQJIGZFI-UHFFFAOYSA-N 0 0 177.211 0.616 10 0 ACAERN CCNc1c(N)cnc2c1cnn2C 584882184 346749829 /nfs/dbraw/zinc/74/98/29/346749829.db2.gz SDYUIBXUZGOMRE-UHFFFAOYSA-N 0 0 191.238 0.982 10 0 ACAERN CC[NH2+][C@@H](C)c1ncc(C(=O)[O-])cn1 584882475 346749888 /nfs/dbraw/zinc/74/98/88/346749888.db2.gz LMTBQQVDOUMMNF-LURJTMIESA-N 0 0 195.222 0.845 10 0 ACAERN CC(C)([NH3+])c1ncc(C(=O)[O-])cn1 584882487 346749898 /nfs/dbraw/zinc/74/98/98/346749898.db2.gz LYTUYFMAXQPMGS-UHFFFAOYSA-N 0 0 181.195 0.369 10 0 ACAERN CC[NH2+][C@H](C)c1ncc(C(=O)[O-])cn1 584882476 346749902 /nfs/dbraw/zinc/74/99/02/346749902.db2.gz LMTBQQVDOUMMNF-ZCFIWIBFSA-N 0 0 195.222 0.845 10 0 ACAERN C[NH2+][C@H](C)c1ncc(C(=O)[O-])cn1 584882696 346750172 /nfs/dbraw/zinc/75/01/72/346750172.db2.gz YZDCSEUZOTYCCK-RXMQYKEDSA-N 0 0 181.195 0.455 10 0 ACAERN CCN1C[C@@H](c2ncon2)CCC1=O 584882942 346750235 /nfs/dbraw/zinc/75/02/35/346750235.db2.gz AYQQIXZTCZPXDO-ZETCQYMHSA-N 0 0 195.222 0.796 10 0 ACAERN C[NH2+][C@@H](C)c1ncc(C(=O)[O-])cn1 584882697 346750304 /nfs/dbraw/zinc/75/03/04/346750304.db2.gz YZDCSEUZOTYCCK-YFKPBYRVSA-N 0 0 181.195 0.455 10 0 ACAERN NC(=S)c1cnsc1 584882692 346750437 /nfs/dbraw/zinc/75/04/37/346750437.db2.gz YMWBQENTGDSQLA-UHFFFAOYSA-N 0 0 144.224 0.777 10 0 ACAERN CCN1C[C@H](c2ncon2)CCC1=O 584882941 346750568 /nfs/dbraw/zinc/75/05/68/346750568.db2.gz AYQQIXZTCZPXDO-SSDOTTSWSA-N 0 0 195.222 0.796 10 0 ACAERN C[C@@](O)(C[C@H]1CO1)C1CCOCC1 584883310 346750919 /nfs/dbraw/zinc/75/09/19/346750919.db2.gz LVWSOVNCFXFFBU-VHSXEESVSA-N 0 0 186.251 0.953 10 0 ACAERN C[C@](O)(C[C@H]1CO1)C1CCOCC1 584883309 346750947 /nfs/dbraw/zinc/75/09/47/346750947.db2.gz LVWSOVNCFXFFBU-UWVGGRQHSA-N 0 0 186.251 0.953 10 0 ACAERN Cc1nccn1Cc1nnco1 584883250 346750952 /nfs/dbraw/zinc/75/09/52/346750952.db2.gz NYSRZYJGISQXIE-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN C[C@](O)(C[C@@H]1CO1)C1CCOCC1 584883311 346751186 /nfs/dbraw/zinc/75/11/86/346751186.db2.gz LVWSOVNCFXFFBU-ZJUUUORDSA-N 0 0 186.251 0.953 10 0 ACAERN CCC(=O)NN1CCC1 584883333 346751188 /nfs/dbraw/zinc/75/11/88/346751188.db2.gz PZKJXTYORUACGG-UHFFFAOYSA-N 0 0 128.175 0.133 10 0 ACAERN C[C@@](O)(C[C@@H]1CO1)C1CCOCC1 584883306 346751199 /nfs/dbraw/zinc/75/11/99/346751199.db2.gz LVWSOVNCFXFFBU-NXEZZACHSA-N 0 0 186.251 0.953 10 0 ACAERN CC(C)C(=O)NN1CCC1 584883429 346751727 /nfs/dbraw/zinc/75/17/27/346751727.db2.gz ZNOFOGYJZBTZQY-UHFFFAOYSA-N 0 0 142.202 0.379 10 0 ACAERN C[C@@H]1Cc2nc[nH]c2[C@](C)(C(=O)[O-])[NH2+]1 584883870 346752195 /nfs/dbraw/zinc/75/21/95/346752195.db2.gz STOHOYCNYGHHLM-MLUIRONXSA-N 0 0 195.222 0.244 10 0 ACAERN O=S1(=O)CC[C@@H]2C[C@@H]21 584883957 346752310 /nfs/dbraw/zinc/75/23/10/346752310.db2.gz HHSNQWVRSMBZGX-UHNVWZDZSA-N 0 0 132.184 0.193 10 0 ACAERN C[C@H]1Cc2nc[nH]c2[C@](C)(C(=O)[O-])[NH2+]1 584883871 346752323 /nfs/dbraw/zinc/75/23/23/346752323.db2.gz STOHOYCNYGHHLM-SSDLBLMSSA-N 0 0 195.222 0.244 10 0 ACAERN C[C@@H]1Cc2nc[nH]c2[C@@](C)(C(=O)[O-])[NH2+]1 584883868 346752373 /nfs/dbraw/zinc/75/23/73/346752373.db2.gz STOHOYCNYGHHLM-ANLVUFKYSA-N 0 0 195.222 0.244 10 0 ACAERN C[C@H]1Cc2nc[nH]c2[C@@](C)(C(=O)[O-])[NH2+]1 584883869 346752391 /nfs/dbraw/zinc/75/23/91/346752391.db2.gz STOHOYCNYGHHLM-CDUCUWFYSA-N 0 0 195.222 0.244 10 0 ACAERN FC(F)(F)CNCC1OCCO1 584904614 346752413 /nfs/dbraw/zinc/75/24/13/346752413.db2.gz USIBIZAOGDGXSR-UHFFFAOYSA-N 0 0 185.145 0.511 10 0 ACAERN COC(=O)c1ncc2nccc(C)n12 585656025 346760600 /nfs/dbraw/zinc/76/06/00/346760600.db2.gz LDCFVNDCHNCOKW-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN [CH2]C1(C[NH+]2CCN(C)CC2)CC1 585660573 346760766 /nfs/dbraw/zinc/76/07/66/346760766.db2.gz UDMZJOQTUYVUBW-UHFFFAOYSA-N 0 0 167.276 0.848 10 0 ACAERN COC(=O)CN1Cc2cccnc2C1 585716528 346761573 /nfs/dbraw/zinc/76/15/73/346761573.db2.gz FTUHKUBXCOCBLW-UHFFFAOYSA-N 0 0 192.218 0.570 10 0 ACAERN CC[C@H](C(=O)N[C@@H]1C[C@H]1C)C(=O)OC 585763561 346762012 /nfs/dbraw/zinc/76/20/12/346762012.db2.gz UGCVCTOGPWPFSH-BWZBUEFSSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)C[C@H](C)C(=O)N[C@@H]1C[C@H]1C 585753102 346762075 /nfs/dbraw/zinc/76/20/75/346762075.db2.gz ZPCWAXHCZPTWCM-GJMOJQLCSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)C[C@@H](C)C(=O)N[C@@H]1C[C@H]1C 585753101 346762087 /nfs/dbraw/zinc/76/20/87/346762087.db2.gz ZPCWAXHCZPTWCM-BWZBUEFSSA-N 0 0 199.250 0.710 10 0 ACAERN COC1(C(=O)N(C)C#N)CCOCC1 585748035 346762090 /nfs/dbraw/zinc/76/20/90/346762090.db2.gz MKWSROANQGKYDO-UHFFFAOYSA-N 0 0 198.222 0.121 10 0 ACAERN CC[C@@H](C(=O)N[C@@H]1C[C@H]1C)C(=O)OC 585763562 346762161 /nfs/dbraw/zinc/76/21/61/346762161.db2.gz UGCVCTOGPWPFSH-GJMOJQLCSA-N 0 0 199.250 0.710 10 0 ACAERN COC(=O)C1(C(=O)N[C@@H]2C[C@H]2C)CC1 585763503 346762175 /nfs/dbraw/zinc/76/21/75/346762175.db2.gz JCMXIRYKMGSHAU-RNFRBKRXSA-N 0 0 197.234 0.464 10 0 ACAERN CCn1cc(CC(=O)N(C)C#N)cn1 585747973 346762194 /nfs/dbraw/zinc/76/21/94/346762194.db2.gz IUYUEXASNNELHX-UHFFFAOYSA-N 0 0 192.222 0.385 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[C@H]1C 585753073 346762345 /nfs/dbraw/zinc/76/23/45/346762345.db2.gz SCZCIZMAQVGHJG-ULAWRXDQSA-N 0 0 197.234 0.320 10 0 ACAERN CCn1c(-c2cnccn2)noc1=O 586796343 346763584 /nfs/dbraw/zinc/76/35/84/346763584.db2.gz DCHOWCGUFGSTHF-UHFFFAOYSA-N 0 0 192.178 0.313 10 0 ACAERN CCOC(=O)CC(=O)N[C@@H]1CC[C@H]1C 588086386 346765277 /nfs/dbraw/zinc/76/52/77/346765277.db2.gz SBDPZNXLGKLYDM-HTQZYQBOSA-N 0 0 199.250 0.854 10 0 ACAERN CCOC(=O)CC(=O)N[C@H]1CC[C@@H]1C 588086389 346765283 /nfs/dbraw/zinc/76/52/83/346765283.db2.gz SBDPZNXLGKLYDM-YUMQZZPRSA-N 0 0 199.250 0.854 10 0 ACAERN CCOC(=O)CC(=O)N[C@H]1CC[C@H]1C 588086388 346765301 /nfs/dbraw/zinc/76/53/01/346765301.db2.gz SBDPZNXLGKLYDM-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CCOC(=O)CC(=O)N[C@@H]1CC[C@@H]1C 588086387 346765334 /nfs/dbraw/zinc/76/53/34/346765334.db2.gz SBDPZNXLGKLYDM-JGVFFNPUSA-N 0 0 199.250 0.854 10 0 ACAERN COC(=O)CO[C@H](C)c1nccn1C 588196558 346765988 /nfs/dbraw/zinc/76/59/88/346765988.db2.gz PXRTWBQMBUAWAL-SSDOTTSWSA-N 0 0 198.222 0.671 10 0 ACAERN COC(=O)CO[C@@H](C)c1nccn1C 588196559 346766079 /nfs/dbraw/zinc/76/60/79/346766079.db2.gz PXRTWBQMBUAWAL-ZETCQYMHSA-N 0 0 198.222 0.671 10 0 ACAERN CCC(C)(C)C(=O)NC1=NCC(=O)N1 588696298 346767406 /nfs/dbraw/zinc/76/74/06/346767406.db2.gz GCLJCMHAOIPIRW-UHFFFAOYSA-N 0 0 197.238 0.025 10 0 ACAERN CN(C#N)C(=O)c1cnn(CCF)c1 588971157 346768203 /nfs/dbraw/zinc/76/82/03/346768203.db2.gz NYFXNQZVBYCGEA-UHFFFAOYSA-N 0 0 196.185 0.406 10 0 ACAERN C[C@H](CC(N)=O)NC(=O)C1CCCC1 589088956 346768269 /nfs/dbraw/zinc/76/82/69/346768269.db2.gz BRUZETRBIGEQBY-SSDOTTSWSA-N 0 0 198.266 0.557 10 0 ACAERN C[C@@H](CC(N)=O)NC(=O)C1CCCC1 589088957 346768297 /nfs/dbraw/zinc/76/82/97/346768297.db2.gz BRUZETRBIGEQBY-ZETCQYMHSA-N 0 0 198.266 0.557 10 0 ACAERN COC(=O)C[C@@H](C)CC(=O)N(C)C#N 588971282 346768321 /nfs/dbraw/zinc/76/83/21/346768321.db2.gz XYCYOHBUURQINM-ZETCQYMHSA-N 0 0 198.222 0.515 10 0 ACAERN COC(=O)C[C@H](C)CC(=O)N(C)C#N 588971275 346768471 /nfs/dbraw/zinc/76/84/71/346768471.db2.gz XYCYOHBUURQINM-SSDOTTSWSA-N 0 0 198.222 0.515 10 0 ACAERN COCCC(=O)NCc1ccnn1C 589097981 346768506 /nfs/dbraw/zinc/76/85/06/346768506.db2.gz QMRBAMYKLZHFOT-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN Cn1ccc(C(=O)Nc2cnoc2)n1 589333235 346770240 /nfs/dbraw/zinc/77/02/40/346770240.db2.gz QUZCHRKNXMRBEA-UHFFFAOYSA-N 0 0 192.178 0.660 10 0 ACAERN Cn1ccc(C(=O)N[C@@H]2CC2(C)C)n1 589469859 346771063 /nfs/dbraw/zinc/77/10/63/346771063.db2.gz IQDLGKGHJHSPAE-MRVPVSSYSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)c1ccn(C)n1 589459894 346771091 /nfs/dbraw/zinc/77/10/91/346771091.db2.gz JEJGPDCKHLNBTL-YUMQZZPRSA-N 0 0 193.250 0.806 10 0 ACAERN Cc1nn(C)c(C)c1C(=O)N(C)C#N 589793865 346772452 /nfs/dbraw/zinc/77/24/52/346772452.db2.gz IHSIRHDMWOGWAV-UHFFFAOYSA-N 0 0 192.222 0.590 10 0 ACAERN Cc1ccc(=O)n(Cc2ccno2)n1 589847822 346773335 /nfs/dbraw/zinc/77/33/35/346773335.db2.gz OHWZJCYIENRHGG-UHFFFAOYSA-N 0 0 191.190 0.588 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CCn1ccnc1 589953090 346773877 /nfs/dbraw/zinc/77/38/77/346773877.db2.gz DXGGAJLIJRVTAQ-RKDXNWHRSA-N 0 0 193.250 0.798 10 0 ACAERN CC(=O)NC(C)(C)C(=O)N[C@@H]1C[C@H]1C 589952565 346774036 /nfs/dbraw/zinc/77/40/36/346774036.db2.gz TZOFGWJUAFVFNM-HTRCEHHLSA-N 0 0 198.266 0.426 10 0 ACAERN CCC(=O)N[C@H](C)C(=O)N[C@@H]1C[C@H]1C 589953376 346774081 /nfs/dbraw/zinc/77/40/81/346774081.db2.gz LTLTYOKFKOEKIS-BWZBUEFSSA-N 0 0 198.266 0.426 10 0 ACAERN Cc1nccc(C(=O)N[C@@H]2C[C@H]2C)n1 589953004 346774140 /nfs/dbraw/zinc/77/41/40/346774140.db2.gz ANEVBEPOOKGNHR-HZGVNTEJSA-N 0 0 191.234 0.923 10 0 ACAERN CCCC(=O)NCC(=O)N[C@@H]1C[C@H]1C 589952208 346774156 /nfs/dbraw/zinc/77/41/56/346774156.db2.gz KQIVKDRJPKCZNK-HTQZYQBOSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CNC(=O)C1CC1 589953353 346774172 /nfs/dbraw/zinc/77/41/72/346774172.db2.gz IMCIWFPWSWOAQG-HTRCEHHLSA-N 0 0 196.250 0.037 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CCn1cncn1 589953159 346774215 /nfs/dbraw/zinc/77/42/15/346774215.db2.gz FVGBYJCIYNVKHD-HTQZYQBOSA-N 0 0 194.238 0.193 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CCn1cccn1 589954178 346774635 /nfs/dbraw/zinc/77/46/35/346774635.db2.gz WQNPMFJRPVRGDS-RKDXNWHRSA-N 0 0 193.250 0.798 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H](C)n1cccn1 589954153 346774698 /nfs/dbraw/zinc/77/46/98/346774698.db2.gz VIMMCNKGNMJDMT-IWSPIJDZSA-N 0 0 193.250 0.969 10 0 ACAERN CC(C)C(=O)N1CC(n2cccn2)C1 590004038 346775439 /nfs/dbraw/zinc/77/54/39/346775439.db2.gz HBACFSAZHDGYAX-UHFFFAOYSA-N 0 0 193.250 0.922 10 0 ACAERN O=C(C1CC1)N1CC(n2cccn2)C1 590003996 346775611 /nfs/dbraw/zinc/77/56/11/346775611.db2.gz DDYDMAXZWNRWPI-UHFFFAOYSA-N 0 0 191.234 0.676 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H](C)n1cncn1 590117067 346776967 /nfs/dbraw/zinc/77/69/67/346776967.db2.gz SMMUQSBORKLEAB-BWZBUEFSSA-N 0 0 194.238 0.364 10 0 ACAERN C[C@@H]1CN(C(=O)N[C@@H]2C[C@H]2C)CCO1 590097157 346776994 /nfs/dbraw/zinc/77/69/94/346776994.db2.gz XISWRGIZAKCWKA-IWSPIJDZSA-N 0 0 198.266 0.825 10 0 ACAERN C[C@@H](C(=O)N[C@@H]1C[C@H]1C)n1cncn1 590117070 346777009 /nfs/dbraw/zinc/77/70/09/346777009.db2.gz SMMUQSBORKLEAB-GJMOJQLCSA-N 0 0 194.238 0.364 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CCn1ccnn1 590123341 346777022 /nfs/dbraw/zinc/77/70/22/346777022.db2.gz PRKQXCJVZDVOMS-HTQZYQBOSA-N 0 0 194.238 0.193 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)NC[C@@H]1CCCO1 590147243 346777397 /nfs/dbraw/zinc/77/73/97/346777397.db2.gz NDCOLGVZZNQZKX-HRDYMLBCSA-N 0 0 198.266 0.873 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)NC[C@H]1CCCO1 590147246 346777402 /nfs/dbraw/zinc/77/74/02/346777402.db2.gz NDCOLGVZZNQZKX-IWSPIJDZSA-N 0 0 198.266 0.873 10 0 ACAERN CSCC(=O)N1CCO[C@@H]2C[C@@H]21 590429905 346780157 /nfs/dbraw/zinc/78/01/57/346780157.db2.gz NMTJYOVSOUOFMH-NKWVEPMBSA-N 0 0 187.264 0.349 10 0 ACAERN CSCC(=O)N1CCO[C@H]2C[C@H]21 590429909 346780227 /nfs/dbraw/zinc/78/02/27/346780227.db2.gz NMTJYOVSOUOFMH-RQJHMYQMSA-N 0 0 187.264 0.349 10 0 ACAERN CCOC(=O)CC(=O)N1CC[C@H]1CC 590463910 346780321 /nfs/dbraw/zinc/78/03/21/346780321.db2.gz RPYBIDLGNVNEPE-MRVPVSSYSA-N 0 0 199.250 0.951 10 0 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347088552 /nfs/dbraw/zinc/08/85/52/347088552.db2.gz NWCQKYGKVOETJO-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN O=C(CCCF)N1CCC12COC2 615917930 347088584 /nfs/dbraw/zinc/08/85/84/347088584.db2.gz SKDSBRQWXOXBDO-UHFFFAOYSA-N 0 0 187.214 0.737 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N1CCC12COC2 615923282 347088626 /nfs/dbraw/zinc/08/86/26/347088626.db2.gz JKKGUGBOELXTME-HTQZYQBOSA-N 0 0 181.235 0.644 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N1CC(C)(CO)C1 615865181 347088685 /nfs/dbraw/zinc/08/86/85/347088685.db2.gz MFLRGSKOSONYAT-SFYZADRCSA-N 0 0 183.251 0.483 10 0 ACAERN COC1(C(=O)N2CCC23COC3)CC1 615917067 347088691 /nfs/dbraw/zinc/08/86/91/347088691.db2.gz RRFCELYSDJMBSV-UHFFFAOYSA-N 0 0 197.234 0.167 10 0 ACAERN O=C([C@H]1CC12CC2)N1CCC12COC2 615918374 347088727 /nfs/dbraw/zinc/08/87/27/347088727.db2.gz WWQINOCJTPRWRX-MRVPVSSYSA-N 0 0 193.246 0.788 10 0 ACAERN CC(C)[C@@H](O)C(=O)N1CCC12COC2 615921148 347088732 /nfs/dbraw/zinc/08/87/32/347088732.db2.gz KNNBEQPDSGLCKA-MRVPVSSYSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CCC12COC2 615923475 347088739 /nfs/dbraw/zinc/08/87/39/347088739.db2.gz JKKGUGBOELXTME-YUMQZZPRSA-N 0 0 181.235 0.644 10 0 ACAERN CC1(C(=O)N2CCC23COC3)COC1 615923657 347088742 /nfs/dbraw/zinc/08/87/42/347088742.db2.gz MRMUZWQDUSESHW-UHFFFAOYSA-N 0 0 197.234 0.024 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC(C)(CO)C1 615865182 347088769 /nfs/dbraw/zinc/08/87/69/347088769.db2.gz MFLRGSKOSONYAT-YUMQZZPRSA-N 0 0 183.251 0.483 10 0 ACAERN O=C([C@H]1CCCO1)N1CCC12COC2 615921191 347088778 /nfs/dbraw/zinc/08/87/78/347088778.db2.gz AIJAZWPPVPKIRG-MRVPVSSYSA-N 0 0 197.234 0.167 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N1CC(C)(CO)C1 615865180 347088784 /nfs/dbraw/zinc/08/87/84/347088784.db2.gz MFLRGSKOSONYAT-JGVFFNPUSA-N 0 0 183.251 0.483 10 0 ACAERN O=C(CO)N1CCC[C@H]1c1cn[nH]c1 615895524 347088810 /nfs/dbraw/zinc/08/88/10/347088810.db2.gz PLVRLMGRNVBCEW-QMMMGPOBSA-N 0 0 195.222 0.066 10 0 ACAERN CCO[C@H](C)C(=O)N1CCC12COC2 615933436 347089041 /nfs/dbraw/zinc/08/90/41/347089041.db2.gz SMYWSWFLYGVKSO-MRVPVSSYSA-N 0 0 199.250 0.413 10 0 ACAERN O=C(c1ccon1)N1CCC12COC2 615932367 347089057 /nfs/dbraw/zinc/08/90/57/347089057.db2.gz IRIYKBLARXLNHL-UHFFFAOYSA-N 0 0 194.190 0.290 10 0 ACAERN O=C(c1cn[nH]c1)N1CCC12COC2 615931952 347089076 /nfs/dbraw/zinc/08/90/76/347089076.db2.gz BESQUFNOQXKVKF-UHFFFAOYSA-N 0 0 193.206 0.025 10 0 ACAERN CC(C)OCC(=O)N1CCC12COC2 615928059 347089091 /nfs/dbraw/zinc/08/90/91/347089091.db2.gz RDKGMKKJANVINA-UHFFFAOYSA-N 0 0 199.250 0.413 10 0 ACAERN O=C(c1ccc[nH]1)N1CCC12COC2 615934146 347089107 /nfs/dbraw/zinc/08/91/07/347089107.db2.gz NIGKHHROHXELFL-UHFFFAOYSA-N 0 0 192.218 0.630 10 0 ACAERN CO[C@H](C)C(=O)N1CCC12COC2 615928099 347089123 /nfs/dbraw/zinc/08/91/23/347089123.db2.gz RQBZNLYTKLNBMB-SSDOTTSWSA-N 0 0 185.223 0.023 10 0 ACAERN O=C(c1ccco1)N1CCC12COC2 615937886 347089162 /nfs/dbraw/zinc/08/91/62/347089162.db2.gz VTYHBDLUDVMPBM-UHFFFAOYSA-N 0 0 193.202 0.895 10 0 ACAERN COCCCC(=O)N1CCC12COC2 615931993 347089195 /nfs/dbraw/zinc/08/91/95/347089195.db2.gz CIXKYLUOAVYWJT-UHFFFAOYSA-N 0 0 199.250 0.414 10 0 ACAERN COC(C)(C)C(=O)N1CCC12COC2 615927490 347089225 /nfs/dbraw/zinc/08/92/25/347089225.db2.gz MLJPCPGAXFMYTR-UHFFFAOYSA-N 0 0 199.250 0.413 10 0 ACAERN CC(=O)CCC(=O)N1CCC12COC2 615936403 347089271 /nfs/dbraw/zinc/08/92/71/347089271.db2.gz DZYVMIXLXLAMRJ-UHFFFAOYSA-N 0 0 197.234 0.357 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N1CCC12COC2 615936777 347089278 /nfs/dbraw/zinc/08/92/78/347089278.db2.gz JKKGUGBOELXTME-SFYZADRCSA-N 0 0 181.235 0.644 10 0 ACAERN CC(C)(O)CC(=O)N1CCC12COC2 615923723 347089284 /nfs/dbraw/zinc/08/92/84/347089284.db2.gz SIVYRTZQORJDBH-UHFFFAOYSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N1CCC12COC2 615936776 347089304 /nfs/dbraw/zinc/08/93/04/347089304.db2.gz JKKGUGBOELXTME-JGVFFNPUSA-N 0 0 181.235 0.644 10 0 ACAERN O=C([C@H]1CCOC1)N1CCC12COC2 615927667 347089349 /nfs/dbraw/zinc/08/93/49/347089349.db2.gz LJFQCEXLEWAYIH-QMMMGPOBSA-N 0 0 197.234 0.024 10 0 ACAERN O=C(c1cc[nH]c1)N1CCC12COC2 615926703 347089374 /nfs/dbraw/zinc/08/93/74/347089374.db2.gz GJSZLKWZHNWDOC-UHFFFAOYSA-N 0 0 192.218 0.630 10 0 ACAERN CCC(=O)N1CCC12COC2 615937133 347089389 /nfs/dbraw/zinc/08/93/89/347089389.db2.gz OPIUEZZEMYHECA-UHFFFAOYSA-N 0 0 155.197 0.398 10 0 ACAERN CCOCC(=O)N1CCC12COC2 615936423 347089393 /nfs/dbraw/zinc/08/93/93/347089393.db2.gz FQCXQVPCGIIKHA-UHFFFAOYSA-N 0 0 185.223 0.024 10 0 ACAERN CO[C@@H](C)C(=O)N1CCC12COC2 615928100 347089396 /nfs/dbraw/zinc/08/93/96/347089396.db2.gz RQBZNLYTKLNBMB-ZETCQYMHSA-N 0 0 185.223 0.023 10 0 ACAERN CC[C@@H](OC)C(=O)N1CCC12COC2 615928391 347089431 /nfs/dbraw/zinc/08/94/31/347089431.db2.gz VXEYTUKGTCVOAZ-MRVPVSSYSA-N 0 0 199.250 0.413 10 0 ACAERN CCCC(=O)N1CCC12COC2 615936794 347089437 /nfs/dbraw/zinc/08/94/37/347089437.db2.gz JLUPPLHLVQHRAQ-UHFFFAOYSA-N 0 0 169.224 0.788 10 0 ACAERN O=C(C1CCC1)N1CCC12COC2 615936778 347089442 /nfs/dbraw/zinc/08/94/42/347089442.db2.gz JKWWFEIEQYZGEH-UHFFFAOYSA-N 0 0 181.235 0.788 10 0 ACAERN O=C(CC1CC1)N1CCC12COC2 615932033 347089445 /nfs/dbraw/zinc/08/94/45/347089445.db2.gz JSEIOFRARFDXFB-UHFFFAOYSA-N 0 0 181.235 0.788 10 0 ACAERN CCOCCC(=O)N1CCC12COC2 615927517 347089448 /nfs/dbraw/zinc/08/94/48/347089448.db2.gz NBGRAIVUQKDLJB-UHFFFAOYSA-N 0 0 199.250 0.414 10 0 ACAERN O=C(C1CC1)N1CCC12COC2 615936522 347089473 /nfs/dbraw/zinc/08/94/73/347089473.db2.gz IKGGTKKSMKCTHA-UHFFFAOYSA-N 0 0 167.208 0.398 10 0 ACAERN CC(C)C(=O)N1CCC12COC2 615933192 347089486 /nfs/dbraw/zinc/08/94/86/347089486.db2.gz YHFIXTOXYJIZDE-UHFFFAOYSA-N 0 0 169.224 0.644 10 0 ACAERN CC[C@H](OC)C(=O)N1CCC12COC2 615928392 347089502 /nfs/dbraw/zinc/08/95/02/347089502.db2.gz VXEYTUKGTCVOAZ-QMMMGPOBSA-N 0 0 199.250 0.413 10 0 ACAERN O=C(c1cc[nH]n1)N1CCC12COC2 615933635 347089516 /nfs/dbraw/zinc/08/95/16/347089516.db2.gz XSDDESCTRFJHQA-UHFFFAOYSA-N 0 0 193.206 0.025 10 0 ACAERN CCCOCC(=O)N1CCC12COC2 615928215 347089523 /nfs/dbraw/zinc/08/95/23/347089523.db2.gz UVUYUJJHCNDUOF-UHFFFAOYSA-N 0 0 199.250 0.414 10 0 ACAERN CCO[C@@H](C)C(=O)N1CCC12COC2 615933437 347089528 /nfs/dbraw/zinc/08/95/28/347089528.db2.gz SMYWSWFLYGVKSO-QMMMGPOBSA-N 0 0 199.250 0.413 10 0 ACAERN COCCC(=O)N1CCC12COC2 615927920 347089538 /nfs/dbraw/zinc/08/95/38/347089538.db2.gz OSHQCUQJFCSKLX-UHFFFAOYSA-N 0 0 185.223 0.024 10 0 ACAERN O=C(C1CC=CC1)N1CCC12COC2 615926781 347089549 /nfs/dbraw/zinc/08/95/49/347089549.db2.gz DZDKXEZJXJUYAJ-UHFFFAOYSA-N 0 0 193.246 0.954 10 0 ACAERN O=C(c1ccoc1)N1CCC12COC2 615933790 347089560 /nfs/dbraw/zinc/08/95/60/347089560.db2.gz BFYOOYFTQLIOJQ-UHFFFAOYSA-N 0 0 193.202 0.895 10 0 ACAERN O=C([C@@H]1CCOC1)N1CCC12COC2 615927665 347089570 /nfs/dbraw/zinc/08/95/70/347089570.db2.gz LJFQCEXLEWAYIH-MRVPVSSYSA-N 0 0 197.234 0.024 10 0 ACAERN O=C(NCC1CSC1)c1cn[nH]c1 616061008 347090722 /nfs/dbraw/zinc/09/07/22/347090722.db2.gz YZKBDHBVODDSOU-UHFFFAOYSA-N 0 0 197.263 0.503 10 0 ACAERN O=C1CC(C(=O)NCC2CSC2)C1 616053908 347090765 /nfs/dbraw/zinc/09/07/65/347090765.db2.gz KNPFVAUKOFNIEZ-UHFFFAOYSA-N 0 0 199.275 0.445 10 0 ACAERN CC(C)(O)C(=O)NCC1CSC1 616054077 347090778 /nfs/dbraw/zinc/09/07/78/347090778.db2.gz AEMGDOBXSCZDTA-UHFFFAOYSA-N 0 0 189.280 0.237 10 0 ACAERN O=C(NCC1CSC1)c1cnc[nH]1 616057652 347090811 /nfs/dbraw/zinc/09/08/11/347090811.db2.gz QZBKOTLYJKPWRD-UHFFFAOYSA-N 0 0 197.263 0.503 10 0 ACAERN O=C(NCC1CSC1)c1ccn[nH]1 616063640 347090814 /nfs/dbraw/zinc/09/08/14/347090814.db2.gz JZCLJBAJOSTRQH-UHFFFAOYSA-N 0 0 197.263 0.503 10 0 ACAERN COCCC(=O)NCC1CSC1 616061354 347090893 /nfs/dbraw/zinc/09/08/93/347090893.db2.gz JUJOKMJAAKYRHS-UHFFFAOYSA-N 0 0 189.280 0.502 10 0 ACAERN CN(C#N)C(=O)COC[C@@H]1CCCO1 616018079 347090951 /nfs/dbraw/zinc/09/09/51/347090951.db2.gz SOAFSQMOMUTEFU-QMMMGPOBSA-N 0 0 198.222 0.121 10 0 ACAERN CO[C@@H](C)C(=O)NCC1CSC1 616060534 347090971 /nfs/dbraw/zinc/09/09/71/347090971.db2.gz SWTHHSMBEMPBRA-LURJTMIESA-N 0 0 189.280 0.501 10 0 ACAERN O=C(NCC1CSC1)c1cocn1 616060732 347090978 /nfs/dbraw/zinc/09/09/78/347090978.db2.gz BMHQLFWIFNXNIR-UHFFFAOYSA-N 0 0 198.247 0.767 10 0 ACAERN CN(C#N)C(=O)COC[C@H]1CCCO1 616018072 347090983 /nfs/dbraw/zinc/09/09/83/347090983.db2.gz SOAFSQMOMUTEFU-MRVPVSSYSA-N 0 0 198.222 0.121 10 0 ACAERN Cc1noc(C)c1CC(=O)N(C)C#N 616018598 347090997 /nfs/dbraw/zinc/09/09/97/347090997.db2.gz DJSUKPAHYGRIRF-UHFFFAOYSA-N 0 0 193.206 0.773 10 0 ACAERN CO[C@H](C)C(=O)NCC1CSC1 616060535 347091018 /nfs/dbraw/zinc/09/10/18/347091018.db2.gz SWTHHSMBEMPBRA-ZCFIWIBFSA-N 0 0 189.280 0.501 10 0 ACAERN O=C(NCC1CSC1)c1cnco1 616053957 347091035 /nfs/dbraw/zinc/09/10/35/347091035.db2.gz MCLDSGMPRXUJAY-UHFFFAOYSA-N 0 0 198.247 0.767 10 0 ACAERN CN(C#N)C(=O)CCc1cnn(C)c1 616018607 347091108 /nfs/dbraw/zinc/09/11/08/347091108.db2.gz HPPUHGLGRXBYEN-UHFFFAOYSA-N 0 0 192.222 0.292 10 0 ACAERN O=C(NCC1CSC1)c1ccon1 616060918 347091124 /nfs/dbraw/zinc/09/11/24/347091124.db2.gz WLWGEZCLELBZMR-UHFFFAOYSA-N 0 0 198.247 0.767 10 0 ACAERN COCC(=O)NCC1CSC1 616067989 347091401 /nfs/dbraw/zinc/09/14/01/347091401.db2.gz HERJFOJVBLWXNF-UHFFFAOYSA-N 0 0 175.253 0.112 10 0 ACAERN C[C@@H]1CCC(C)(C)N1C(=O)CC(N)=O 616165086 347091428 /nfs/dbraw/zinc/09/14/28/347091428.db2.gz MDFVOPGGOOVBFL-SSDOTTSWSA-N 0 0 198.266 0.651 10 0 ACAERN CC[C@@H](O)CC(=O)NCc1cocn1 616202987 347091865 /nfs/dbraw/zinc/09/18/65/347091865.db2.gz NRLHQGXTLCVKCO-MRVPVSSYSA-N 0 0 198.222 0.452 10 0 ACAERN CCC1CN(C(=O)c2ncc[nH]2)C1 616193528 347091882 /nfs/dbraw/zinc/09/18/82/347091882.db2.gz APYIWEWMSSFAOR-UHFFFAOYSA-N 0 0 179.223 0.892 10 0 ACAERN C[C@@H](O)C(=O)NC(C)(C)C(F)(F)F 616203530 347091910 /nfs/dbraw/zinc/09/19/10/347091910.db2.gz ZHMWRYLDBDCLIF-SCSAIBSYSA-N 0 0 199.172 0.824 10 0 ACAERN CCC1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)C1 616193612 347091950 /nfs/dbraw/zinc/09/19/50/347091950.db2.gz DQHABSNDFUMGDR-MYJAWHEDSA-N 0 0 195.262 0.747 10 0 ACAERN OC[C@H]1OCc2ccc(O)cc21 616215068 347092011 /nfs/dbraw/zinc/09/20/11/347092011.db2.gz PLRRHOOYZPYCDL-SECBINFHSA-N 0 0 166.176 0.956 10 0 ACAERN O=CN1CCN[C@@H](c2ccco2)C1 616213613 347092014 /nfs/dbraw/zinc/09/20/14/347092014.db2.gz NLMWZSKKRMXSHX-MRVPVSSYSA-N 0 0 180.207 0.382 10 0 ACAERN CC[C@H](O)CC(=O)NCc1cocn1 616202988 347092046 /nfs/dbraw/zinc/09/20/46/347092046.db2.gz NRLHQGXTLCVKCO-QMMMGPOBSA-N 0 0 198.222 0.452 10 0 ACAERN C=C/C(C)=C\CC(=O)NCC(=O)OC 616174324 347092076 /nfs/dbraw/zinc/09/20/76/347092076.db2.gz BSJLQVHODGCAOO-YVMONPNESA-N 0 0 197.234 0.798 10 0 ACAERN C=C/C(C)=C/CC(=O)NCC(=O)OC 616174323 347092086 /nfs/dbraw/zinc/09/20/86/347092086.db2.gz BSJLQVHODGCAOO-VMPITWQZSA-N 0 0 197.234 0.798 10 0 ACAERN C[C@H](O)C(=O)NC(C)(C)C(F)(F)F 616203527 347092103 /nfs/dbraw/zinc/09/21/03/347092103.db2.gz ZHMWRYLDBDCLIF-BYPYZUCNSA-N 0 0 199.172 0.824 10 0 ACAERN O=CN1CCN[C@H](c2ccco2)C1 616213614 347092109 /nfs/dbraw/zinc/09/21/09/347092109.db2.gz NLMWZSKKRMXSHX-QMMMGPOBSA-N 0 0 180.207 0.382 10 0 ACAERN CC(=O)C[NH2+]C1(C(=O)[O-])CCC1 616216400 347092559 /nfs/dbraw/zinc/09/25/59/347092559.db2.gz MTKXXYLVOCKGBL-UHFFFAOYSA-N 0 0 171.196 0.172 10 0 ACAERN O=C(N[C@H]1CC12CC2)[C@H](O)C1CC1 616412733 347092839 /nfs/dbraw/zinc/09/28/39/347092839.db2.gz GPCCRFQZHJFDNN-JGVFFNPUSA-N 0 0 181.235 0.426 10 0 ACAERN O=C(N[C@@H]1CC12CC2)[C@@H](O)C1CC1 616412734 347092877 /nfs/dbraw/zinc/09/28/77/347092877.db2.gz GPCCRFQZHJFDNN-SFYZADRCSA-N 0 0 181.235 0.426 10 0 ACAERN O=C(N[C@@H]1CC12CC2)[C@H](O)C1CC1 616412732 347092960 /nfs/dbraw/zinc/09/29/60/347092960.db2.gz GPCCRFQZHJFDNN-HTQZYQBOSA-N 0 0 181.235 0.426 10 0 ACAERN O=C(N[C@H]1CC12CC2)c1ncc[nH]1 616412539 347092965 /nfs/dbraw/zinc/09/29/65/347092965.db2.gz AAMUARGZRZOZHK-LURJTMIESA-N 0 0 177.207 0.692 10 0 ACAERN Cn1ccnc1NC(=O)[C@@H](O)C1CC1 616292269 347092971 /nfs/dbraw/zinc/09/29/71/347092971.db2.gz VDAHYSIKHJVQHI-ZETCQYMHSA-N 0 0 195.222 0.130 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)c2ncc[nH]2)C1 616339747 347093010 /nfs/dbraw/zinc/09/30/10/347093010.db2.gz QXVRIOBLEPMVFA-KZCWHLCOSA-N 0 0 195.222 0.053 10 0 ACAERN O=C(N[C@@H]1CC12CC2)c1ncc[nH]1 616412540 347093059 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616413363 347094087 /nfs/dbraw/zinc/09/40/87/347094087.db2.gz YPVLGUXUPZYOMV-YUMQZZPRSA-N 0 0 199.250 0.317 10 0 ACAERN C[C@@H](NC(=O)[C@@H]1CC(=O)N1)C(C)(C)C 616561793 347094398 /nfs/dbraw/zinc/09/43/98/347094398.db2.gz JRYXBJBMTIXDER-RQJHMYQMSA-N 0 0 198.266 0.426 10 0 ACAERN C[C@@H](NC(=O)[C@H]1CC(=O)N1)C(C)(C)C 616561792 347094647 /nfs/dbraw/zinc/09/46/47/347094647.db2.gz JRYXBJBMTIXDER-RNFRBKRXSA-N 0 0 198.266 0.426 10 0 ACAERN COC(=O)c1ccccn1 616568173 347095618 /nfs/dbraw/zinc/09/56/18/347095618.db2.gz ILLDGMKSDUFUOH-UHFFFAOYSA-N 0 0 136.130 0.487 10 0 ACAERN CC[C@H]([NH3+])c1ocnc1C(=O)[O-] 616568795 347096242 /nfs/dbraw/zinc/09/62/42/347096242.db2.gz MXBLFRDKYPMWIQ-BYPYZUCNSA-N 0 0 170.168 0.783 10 0 ACAERN COc1ccc2nc(C=O)cn2n1 616568985 347096311 /nfs/dbraw/zinc/09/63/11/347096311.db2.gz KQPODFLVOSIPEX-UHFFFAOYSA-N 0 0 177.163 0.550 10 0 ACAERN CC[C@@H]([NH3+])c1ocnc1C(=O)[O-] 616568799 347096375 /nfs/dbraw/zinc/09/63/75/347096375.db2.gz MXBLFRDKYPMWIQ-SCSAIBSYSA-N 0 0 170.168 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347098127 /nfs/dbraw/zinc/09/81/27/347098127.db2.gz ZPMUJVVIWHWZMY-UHFFFAOYSA-N 0 0 184.195 0.872 10 0 ACAERN O=c1cc2n([nH]1)CCOC2 616569898 347098141 /nfs/dbraw/zinc/09/81/41/347098141.db2.gz OHWYPOQCNIQMEZ-UHFFFAOYSA-N 0 0 140.142 0.119 10 0 ACAERN C[C@@H](c1ocnc1C(=O)[O-])[NH+](C)C 616569946 347098153 /nfs/dbraw/zinc/09/81/53/347098153.db2.gz YZMBYGALXDDNSE-YFKPBYRVSA-N 0 0 184.195 0.995 10 0 ACAERN COCCNCc1nocc1C 616569961 347098205 /nfs/dbraw/zinc/09/82/05/347098205.db2.gz DEWYIONIYXVWJJ-UHFFFAOYSA-N 0 0 170.212 0.719 10 0 ACAERN COC[C@@H](O)Cc1cn(C(C)C)nn1 616569814 347098224 /nfs/dbraw/zinc/09/82/24/347098224.db2.gz NNFPNABXRKHNJK-VIFPVBQESA-N 0 0 199.254 0.409 10 0 ACAERN CC(C)C(=O)C[C@@H]1CC(=O)N1 616570503 347098924 /nfs/dbraw/zinc/09/89/24/347098924.db2.gz SKGOYOOGNMMJNQ-ZCFIWIBFSA-N 0 0 155.197 0.490 10 0 ACAERN CC(=O)c1cn(CC2CC(=O)C2)nn1 616570622 347099094 /nfs/dbraw/zinc/09/90/94/347099094.db2.gz SZXYBGCAAWJZDE-UHFFFAOYSA-N 0 0 193.206 0.460 10 0 ACAERN 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OTUHWFOEVVJDDG-SSDOTTSWSA-N 0 0 181.243 0.747 10 0 ACAERN [NH3+]C[C@H]1CCCCCN1C(=O)[O-] 616622716 347128506 /nfs/dbraw/zinc/12/85/06/347128506.db2.gz ONRVERBYWRPSQT-SSDOTTSWSA-N 0 0 172.228 0.868 10 0 ACAERN CS(=O)(=O)[C@H]1CCCCCN1 616622187 347128574 /nfs/dbraw/zinc/12/85/74/347128574.db2.gz MBIQSNDIQOLHBZ-ZETCQYMHSA-N 0 0 177.269 0.521 10 0 ACAERN CN1CCCCC[C@@H]1S(C)(=O)=O 616623690 347128924 /nfs/dbraw/zinc/12/89/24/347128924.db2.gz RBBSAOOBRMDUNQ-QMMMGPOBSA-N 0 0 191.296 0.863 10 0 ACAERN CC(=O)[C@H]1CCCCCN1C(N)=O 616623899 347129084 /nfs/dbraw/zinc/12/90/84/347129084.db2.gz LPUJQBIIJLDUEC-MRVPVSSYSA-N 0 0 184.239 0.899 10 0 ACAERN CO[C@H]1CCCCCN1C(N)=O 616624517 347129200 /nfs/dbraw/zinc/12/92/00/347129200.db2.gz PUWGHNHNHLFFTD-ZETCQYMHSA-N 0 0 172.228 0.914 10 0 ACAERN NS(=O)(=O)N1CCCCC[C@@H]1F 616625602 347129317 /nfs/dbraw/zinc/12/93/17/347129317.db2.gz TYLCRVFPDBUPMA-ZCFIWIBFSA-N 0 0 196.247 0.362 10 0 ACAERN C1CC[NH2+][C@H](c2nnn[n-]2)CC1 616623746 347129318 /nfs/dbraw/zinc/12/93/18/347129318.db2.gz QYVIRAMGDGMEIY-LURJTMIESA-N 0 0 167.216 0.404 10 0 ACAERN CO[C@@H]1CCCCCN1C(N)=O 616623947 347129340 /nfs/dbraw/zinc/12/93/40/347129340.db2.gz PUWGHNHNHLFFTD-SSDOTTSWSA-N 0 0 172.228 0.914 10 0 ACAERN NS(=O)(=O)N1CCCCC[C@H]1F 616624597 347129419 /nfs/dbraw/zinc/12/94/19/347129419.db2.gz TYLCRVFPDBUPMA-LURJTMIESA-N 0 0 196.247 0.362 10 0 ACAERN NCC[N@@H+]1CCCC[C@H](C(=O)[O-])C1 616627505 347129909 /nfs/dbraw/zinc/12/99/09/347129909.db2.gz ISSZJQBXUSCQSA-QMMMGPOBSA-N 0 0 186.255 0.132 10 0 ACAERN CC(=O)N[C@H]1CCCCN(C(N)=O)C1 616628442 347129947 /nfs/dbraw/zinc/12/99/47/347129947.db2.gz NFEYIAYLDYDQGJ-QMMMGPOBSA-N 0 0 199.254 0.056 10 0 ACAERN NCC[N@@H+]1CCCC[C@@H](C(=O)[O-])C1 616628293 347129950 /nfs/dbraw/zinc/12/99/50/347129950.db2.gz ISSZJQBXUSCQSA-MRVPVSSYSA-N 0 0 186.255 0.132 10 0 ACAERN NC(=O)N1CCC[C@@H](F)CC1 616627341 347129988 /nfs/dbraw/zinc/12/99/88/347129988.db2.gz JHZDDCURARFYSL-ZCFIWIBFSA-N 0 0 160.192 0.889 10 0 ACAERN NC(=O)N1CCC[C@H](F)CC1 616627686 347130014 /nfs/dbraw/zinc/13/00/14/347130014.db2.gz JHZDDCURARFYSL-LURJTMIESA-N 0 0 160.192 0.889 10 0 ACAERN CC(=O)N1CCC[C@@H](C(N)=O)CC1 616626621 347130050 /nfs/dbraw/zinc/13/00/50/347130050.db2.gz BDNGGYNQZXLRIE-MRVPVSSYSA-N 0 0 184.239 0.120 10 0 ACAERN CC(=O)[C@H]1CCCCN(C(N)=O)C1 616627493 347130051 /nfs/dbraw/zinc/13/00/51/347130051.db2.gz IFPHLQPUOOZDIQ-QMMMGPOBSA-N 0 0 184.239 0.756 10 0 ACAERN CC(=O)[C@@H]1CCCN(C(N)=O)CC1 616627882 347130141 /nfs/dbraw/zinc/13/01/41/347130141.db2.gz KAYIROCVGPZJRV-MRVPVSSYSA-N 0 0 184.239 0.756 10 0 ACAERN [NH3+]C[C@H]1CCCCN(C(=O)[O-])C1 616627273 347130230 /nfs/dbraw/zinc/13/02/30/347130230.db2.gz GLVRYILEVPUOMG-SSDOTTSWSA-N 0 0 172.228 0.725 10 0 ACAERN CC(=O)[C@@H]1CCCCN(C(N)=O)C1 616628236 347130345 /nfs/dbraw/zinc/13/03/45/347130345.db2.gz IFPHLQPUOOZDIQ-MRVPVSSYSA-N 0 0 184.239 0.756 10 0 ACAERN CS(=O)(=O)N1CCC[C@@H](F)CC1 616626930 347130362 /nfs/dbraw/zinc/13/03/62/347130362.db2.gz BELNEAWDGXYILP-SSDOTTSWSA-N 0 0 195.259 0.770 10 0 ACAERN COC(=O)[C@H]1CCCCN(C(C)=O)C1 616629892 347130770 /nfs/dbraw/zinc/13/07/70/347130770.db2.gz VWJRAEZKGGIKCL-VIFPVBQESA-N 0 0 199.250 0.808 10 0 ACAERN C[NH2+][C@H]1CCCCN(C(=O)[O-])C1 616629207 347130772 /nfs/dbraw/zinc/13/07/72/347130772.db2.gz QLEQHYDUPYEBEZ-ZETCQYMHSA-N 0 0 172.228 0.738 10 0 ACAERN CS(=O)(=O)N1CCC[C@H](F)CC1 616628622 347130846 /nfs/dbraw/zinc/13/08/46/347130846.db2.gz BELNEAWDGXYILP-ZETCQYMHSA-N 0 0 195.259 0.770 10 0 ACAERN [NH3+]C[C@H]1CCCN(C(=O)[O-])CC1 616629250 347130874 /nfs/dbraw/zinc/13/08/74/347130874.db2.gz MYQDLZZLLJXZOM-ZETCQYMHSA-N 0 0 172.228 0.725 10 0 ACAERN NS(=O)(=O)N1CCC[C@@H](F)CC1 616628898 347130881 /nfs/dbraw/zinc/13/08/81/347130881.db2.gz NICRFNOCBQAMMI-ZCFIWIBFSA-N 0 0 196.247 0.014 10 0 ACAERN CCOC(=O)N1CCCC[C@H](O)C1 616629258 347130927 /nfs/dbraw/zinc/13/09/27/347130927.db2.gz RAKLNXZIJHWBCQ-QMMMGPOBSA-N 0 0 187.239 0.990 10 0 ACAERN CC(=O)N[C@H]1CCCN(C(N)=O)CC1 616629721 347131068 /nfs/dbraw/zinc/13/10/68/347131068.db2.gz UDQGKHCJOUWLNL-QMMMGPOBSA-N 0 0 199.254 0.056 10 0 ACAERN CS(=O)(=O)N1CCC[C@@H]1F 616631686 347131584 /nfs/dbraw/zinc/13/15/84/347131584.db2.gz DVBHBYAJKUCAPA-RXMQYKEDSA-N 0 0 167.205 0.337 10 0 ACAERN CC(=O)N1CCCC[C@@H](C(N)=O)C1 616631221 347131598 /nfs/dbraw/zinc/13/15/98/347131598.db2.gz ZUSZEYDINIQFFA-MRVPVSSYSA-N 0 0 184.239 0.120 10 0 ACAERN CC(C)N1CCN[C@@H](F)C1 616631813 347131628 /nfs/dbraw/zinc/13/16/28/347131628.db2.gz FBDDRSFKYVRGKZ-SSDOTTSWSA-N 0 0 146.209 0.596 10 0 ACAERN NC(=O)N1CCC[C@@H]1c1cncnc1 616631594 347131632 /nfs/dbraw/zinc/13/16/32/347131632.db2.gz AIJIKPZZYSZDCH-MRVPVSSYSA-N 0 0 192.222 0.692 10 0 ACAERN CO[C@@H]1CCCCN(C(N)=O)C1 616631222 347131634 /nfs/dbraw/zinc/13/16/34/347131634.db2.gz ZVDMDFCYRGKINJ-SSDOTTSWSA-N 0 0 172.228 0.566 10 0 ACAERN CO[C@H]1CCCN1S(C)(=O)=O 616631631 347131664 /nfs/dbraw/zinc/13/16/64/347131664.db2.gz CCPSAIVTAITSSE-LURJTMIESA-N 0 0 179.241 0.014 10 0 ACAERN COC(=O)[C@@H]1CCCCN(C(C)=O)C1 616630902 347131670 /nfs/dbraw/zinc/13/16/70/347131670.db2.gz VWJRAEZKGGIKCL-SECBINFHSA-N 0 0 199.250 0.808 10 0 ACAERN CC(=O)N1CCCC[C@H](C(N)=O)C1 616630529 347131711 /nfs/dbraw/zinc/13/17/11/347131711.db2.gz ZUSZEYDINIQFFA-QMMMGPOBSA-N 0 0 184.239 0.120 10 0 ACAERN CO[C@H]1CCCCN(C(N)=O)C1 616630530 347131728 /nfs/dbraw/zinc/13/17/28/347131728.db2.gz ZVDMDFCYRGKINJ-ZETCQYMHSA-N 0 0 172.228 0.566 10 0 ACAERN NC(=O)N1CCC[C@@H]1c1cc[nH]n1 616631613 347131774 /nfs/dbraw/zinc/13/17/74/347131774.db2.gz BQUHECJUBRLJDV-SSDOTTSWSA-N 0 0 180.211 0.625 10 0 ACAERN NS(=O)(=O)N1CCC[C@H](F)CC1 616630223 347131814 /nfs/dbraw/zinc/13/18/14/347131814.db2.gz NICRFNOCBQAMMI-LURJTMIESA-N 0 0 196.247 0.014 10 0 ACAERN [NH3+]C[C@@H]1CCCN(C(=O)[O-])CC1 616630870 347131851 /nfs/dbraw/zinc/13/18/51/347131851.db2.gz MYQDLZZLLJXZOM-SSDOTTSWSA-N 0 0 172.228 0.725 10 0 ACAERN CN1CCN[C@@H](OC(F)(F)F)C1 616631584 347131865 /nfs/dbraw/zinc/13/18/65/347131865.db2.gz ACESCRVVQZOCAO-YFKPBYRVSA-N 0 0 184.161 0.384 10 0 ACAERN NC(=O)N1CCC[C@@H]1c1cnno1 616631626 347131932 /nfs/dbraw/zinc/13/19/32/347131932.db2.gz CBIQLQQDBWOEMJ-RXMQYKEDSA-N 0 0 182.183 0.285 10 0 ACAERN CC(=O)N[C@@H]1CCCN(C(N)=O)CC1 616630261 347131937 /nfs/dbraw/zinc/13/19/37/347131937.db2.gz UDQGKHCJOUWLNL-MRVPVSSYSA-N 0 0 199.254 0.056 10 0 ACAERN NC(=O)N1CCC[C@@H]1c1cn[nH]c1 616631596 347131983 /nfs/dbraw/zinc/13/19/83/347131983.db2.gz AOUFBTDKXPMDGO-SSDOTTSWSA-N 0 0 180.211 0.625 10 0 ACAERN NC(=O)N1CCC[C@@H]1c1c[nH]cn1 616631644 347131990 /nfs/dbraw/zinc/13/19/90/347131990.db2.gz CGSJEWDQFJNMFC-SSDOTTSWSA-N 0 0 180.211 0.625 10 0 ACAERN NC(=O)N1CCC[C@@H]1c1ccon1 616631705 347132062 /nfs/dbraw/zinc/13/20/62/347132062.db2.gz FITNFJRTFJUSRJ-SSDOTTSWSA-N 0 0 181.195 0.890 10 0 ACAERN NC(=O)N1CCC[C@@H]1c1cccnn1 616631750 347132126 /nfs/dbraw/zinc/13/21/26/347132126.db2.gz GYQDQKJZKOSSKY-MRVPVSSYSA-N 0 0 192.222 0.692 10 0 ACAERN CN1CCN[C@H](c2cccnn2)C1 616632582 347132530 /nfs/dbraw/zinc/13/25/30/347132530.db2.gz MNKNYLKXZSTDRB-VIFPVBQESA-N 0 0 178.239 0.053 10 0 ACAERN CCN1CCN[C@H](c2ncccn2)C1 616632525 347132602 /nfs/dbraw/zinc/13/26/02/347132602.db2.gz KXILPQPVJDSFBG-VIFPVBQESA-N 0 0 192.266 0.443 10 0 ACAERN CN1CCN[C@H](c2cocn2)C1 616632586 347132639 /nfs/dbraw/zinc/13/26/39/347132639.db2.gz MSYLWIZTEFBTAT-ZETCQYMHSA-N 0 0 167.212 0.251 10 0 ACAERN CCN1CCN[C@@H](c2cnoc2)C1 616632461 347132737 /nfs/dbraw/zinc/13/27/37/347132737.db2.gz RJDSMYYLZHCNAA-SECBINFHSA-N 0 0 181.239 0.641 10 0 ACAERN CN1CCN[C@@H](c2cocn2)C1 616632324 347132802 /nfs/dbraw/zinc/13/28/02/347132802.db2.gz MSYLWIZTEFBTAT-SSDOTTSWSA-N 0 0 167.212 0.251 10 0 ACAERN CCN1CCN[C@@H](c2ncccn2)C1 616632068 347132816 /nfs/dbraw/zinc/13/28/16/347132816.db2.gz KXILPQPVJDSFBG-SECBINFHSA-N 0 0 192.266 0.443 10 0 ACAERN CN1CCN[C@@H](c2cccnn2)C1 616632130 347132835 /nfs/dbraw/zinc/13/28/35/347132835.db2.gz MNKNYLKXZSTDRB-SECBINFHSA-N 0 0 178.239 0.053 10 0 ACAERN CN1CCN[C@H](OC(F)(F)F)C1 616631885 347132849 /nfs/dbraw/zinc/13/28/49/347132849.db2.gz ACESCRVVQZOCAO-RXMQYKEDSA-N 0 0 184.161 0.384 10 0 ACAERN CCOC(=O)N1CCN[C@H](F)C1 616631857 347132901 /nfs/dbraw/zinc/13/29/01/347132901.db2.gz HDZYSHUMHAMKOE-LURJTMIESA-N 0 0 176.191 0.344 10 0 ACAERN CC(C)N1CCN[C@H](F)C1 616632036 347132956 /nfs/dbraw/zinc/13/29/56/347132956.db2.gz FBDDRSFKYVRGKZ-ZETCQYMHSA-N 0 0 146.209 0.596 10 0 ACAERN CN1CCN[C@@H](c2ccon2)C1 616632341 347133159 /nfs/dbraw/zinc/13/31/59/347133159.db2.gz NCMPKMSFDUTGGP-MRVPVSSYSA-N 0 0 167.212 0.251 10 0 ACAERN CCN1CCN[C@@H](c2ccon2)C1 616632396 347133189 /nfs/dbraw/zinc/13/31/89/347133189.db2.gz PQIMXVGGRFUVMI-SECBINFHSA-N 0 0 181.239 0.641 10 0 ACAERN CCN1CCN[C@@H](F)C1 616632347 347133236 /nfs/dbraw/zinc/13/32/36/347133236.db2.gz NRCJNDZTUWTSFX-ZCFIWIBFSA-N 0 0 132.182 0.207 10 0 ACAERN CCN1CCN[C@@H](c2cocn2)C1 616632010 347133405 /nfs/dbraw/zinc/13/34/05/347133405.db2.gz KAGWMFHIASDTNL-MRVPVSSYSA-N 0 0 181.239 0.641 10 0 ACAERN CCN1CCN[C@@H](c2conn2)C1 616632492 347133309 /nfs/dbraw/zinc/13/33/09/347133309.db2.gz RRRATQMDSBRUNV-SSDOTTSWSA-N 0 0 182.227 0.036 10 0 ACAERN CC(C)N1CCN[C@@H](c2conn2)C1 616632449 347133465 /nfs/dbraw/zinc/13/34/65/347133465.db2.gz RBEIEUIGBVDARN-MRVPVSSYSA-N 0 0 196.254 0.424 10 0 ACAERN CCN1CCN[C@H](c2cocn2)C1 616632498 347133488 /nfs/dbraw/zinc/13/34/88/347133488.db2.gz KAGWMFHIASDTNL-QMMMGPOBSA-N 0 0 181.239 0.641 10 0 ACAERN CCN1CCN[C@@H](OC(F)(F)F)C1 616632762 347133871 /nfs/dbraw/zinc/13/38/71/347133871.db2.gz ZCWRDIYZVSCADE-LURJTMIESA-N 0 0 198.188 0.774 10 0 ACAERN CCN1CCN[C@H](c2cnoc2)C1 616632866 347133997 /nfs/dbraw/zinc/13/39/97/347133997.db2.gz RJDSMYYLZHCNAA-VIFPVBQESA-N 0 0 181.239 0.641 10 0 ACAERN CCN1CCN[C@H](F)C1 616632613 347134072 /nfs/dbraw/zinc/13/40/72/347134072.db2.gz NRCJNDZTUWTSFX-LURJTMIESA-N 0 0 132.182 0.207 10 0 ACAERN CCOC(=O)N1CCN[C@H](OC)C1 616632745 347134100 /nfs/dbraw/zinc/13/41/00/347134100.db2.gz PDOGHCOBCDTVEC-SSDOTTSWSA-N 0 0 188.227 0.021 10 0 ACAERN CCN1CCN[C@H](c2ccon2)C1 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/nfs/dbraw/zinc/14/51/74/347145174.db2.gz MFBULRKZBJQEOZ-SECBINFHSA-N 0 0 196.254 0.586 10 0 ACAERN CCN1CCO[C@@H](c2cncnc2)C1 616644776 347145216 /nfs/dbraw/zinc/14/52/16/347145216.db2.gz IOWZJICEZPDPLH-SNVBAGLBSA-N 0 0 193.250 0.870 10 0 ACAERN CCN1CCO[C@@H](c2cccnn2)C1 616644780 347145309 /nfs/dbraw/zinc/14/53/09/347145309.db2.gz IPTCXCYNWHFSPQ-SNVBAGLBSA-N 0 0 193.250 0.870 10 0 ACAERN CN1CCCOC[C@@H]1c1conn1 616644829 347145407 /nfs/dbraw/zinc/14/54/07/347145407.db2.gz FRIHHPRCFCJOAZ-MRVPVSSYSA-N 0 0 183.211 0.463 10 0 ACAERN CCN1CCCOC[C@@H]1C(C)=O 616644843 347145444 /nfs/dbraw/zinc/14/54/44/347145444.db2.gz FYXQSCPEGZSPQC-SECBINFHSA-N 0 0 171.240 0.686 10 0 ACAERN CCN1CCCOC[C@@H]1c1nc[nH]n1 616644605 347145457 /nfs/dbraw/zinc/14/54/57/347145457.db2.gz AHARBQWVYXUOJJ-MRVPVSSYSA-N 0 0 196.254 0.588 10 0 ACAERN OCCN1CCO[C@@H](c2ccno2)C1 616644842 347145498 /nfs/dbraw/zinc/14/54/98/347145498.db2.gz KASPHISVKSLSNO-SECBINFHSA-N 0 0 198.222 0.040 10 0 ACAERN CCN1CCO[C@@H](c2ncccn2)C1 616644949 347145509 /nfs/dbraw/zinc/14/55/09/347145509.db2.gz MABYWALHGDOLFS-SECBINFHSA-N 0 0 193.250 0.870 10 0 ACAERN c1cnc([C@@H]2COCCCN2)nc1 616645785 347145674 /nfs/dbraw/zinc/14/56/74/347145674.db2.gz ARBKKQQNJATAAT-QMMMGPOBSA-N 0 0 179.223 0.528 10 0 ACAERN OCCN1CCO[C@@H](c2cnco2)C1 616645353 347145699 /nfs/dbraw/zinc/14/56/99/347145699.db2.gz PIJHQKASOLTUTO-SECBINFHSA-N 0 0 198.222 0.040 10 0 ACAERN CN1CCCOC[C@@H]1c1nc[nH]n1 616645387 347145708 /nfs/dbraw/zinc/14/57/08/347145708.db2.gz KIXQSOHEWDDEEL-SSDOTTSWSA-N 0 0 182.227 0.198 10 0 ACAERN CCN1CCO[C@H](c2conn2)C1 616645587 347145732 /nfs/dbraw/zinc/14/57/32/347145732.db2.gz FGZNWTQXNLMBLW-QMMMGPOBSA-N 0 0 183.211 0.463 10 0 ACAERN NC(=O)N1CCO[C@@H](c2ccon2)C1 616645619 347145788 /nfs/dbraw/zinc/14/57/88/347145788.db2.gz KNSVAJMXTRQNFM-SSDOTTSWSA-N 0 0 197.194 0.127 10 0 ACAERN CCN1CCO[C@H](c2cn[nH]c2)C1 616645526 347145825 /nfs/dbraw/zinc/14/58/25/347145825.db2.gz DBEBIYNHMVPFKN-VIFPVBQESA-N 0 0 181.239 0.803 10 0 ACAERN 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/nfs/dbraw/zinc/16/55/64/347165564.db2.gz PJXMSTCMDLLMQZ-SECBINFHSA-N 0 0 185.223 0.213 10 0 ACAERN CC(=O)N1CCO[C@@H](C)CC1 616666455 347165683 /nfs/dbraw/zinc/16/56/83/347165683.db2.gz SOPLFTCJFLYKDN-ZETCQYMHSA-N 0 0 157.213 0.644 10 0 ACAERN CC(=O)N1CCO[C@@H](F)CC1 616666429 347165687 /nfs/dbraw/zinc/16/56/87/347165687.db2.gz RRWMGUZHOPWGAM-SSDOTTSWSA-N 0 0 161.176 0.551 10 0 ACAERN CC(C)[C@H]1CCN(C(N)=O)CCO1 616666454 347165720 /nfs/dbraw/zinc/16/57/20/347165720.db2.gz SOHOAISPUZAYNW-MRVPVSSYSA-N 0 0 186.255 0.812 10 0 ACAERN C[C@H]1CCN(C(N)=O)CCO1 616666131 347165931 /nfs/dbraw/zinc/16/59/31/347165931.db2.gz HYHQVPMMPJXRDR-LURJTMIESA-N 0 0 158.201 0.176 10 0 ACAERN C[C@@H]1CCN(S(C)(=O)=O)CCO1 616666196 347165803 /nfs/dbraw/zinc/16/58/03/347165803.db2.gz HZTQPATXODZDIS-SSDOTTSWSA-N 0 0 193.268 0.057 10 0 ACAERN NC(=O)N1CCO[C@@H](F)CC1 616666286 347165906 /nfs/dbraw/zinc/16/59/06/347165906.db2.gz MVIJHXPQJUZIKB-RXMQYKEDSA-N 0 0 162.164 0.083 10 0 ACAERN NC(=O)N1C[C@H](O)Cc2ccccc21 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616681645 347167431 /nfs/dbraw/zinc/16/74/31/347167431.db2.gz REEGNOLRROTCRC-SECBINFHSA-N 0 0 187.239 0.006 10 0 ACAERN CN1c2ccccc2NC[C@@H]1C(N)=O 616682705 347167435 /nfs/dbraw/zinc/16/74/35/347167435.db2.gz AZWJWHJDWZEUGK-SECBINFHSA-N 0 0 191.234 0.402 10 0 ACAERN CC(=O)[C@@H]1CN(C(C)=O)CCCO1 616681788 347167459 /nfs/dbraw/zinc/16/74/59/347167459.db2.gz WCRXYFWZPGSVFD-VIFPVBQESA-N 0 0 185.223 0.213 10 0 ACAERN CC(=O)N1CCCO[C@H](F)C1 616678515 347167529 /nfs/dbraw/zinc/16/75/29/347167529.db2.gz HWYGZJRPROQAPB-ZETCQYMHSA-N 0 0 161.176 0.551 10 0 ACAERN COC(=O)N1CCO[C@@H](C(C)=O)C1 616677727 347167536 /nfs/dbraw/zinc/16/75/36/347167536.db2.gz SPPZWYOHWSVJNW-SSDOTTSWSA-N 0 0 187.195 0.043 10 0 ACAERN CCN1CCO[C@@H](c2cc[nH]n2)C1 616677752 347167548 /nfs/dbraw/zinc/16/75/48/347167548.db2.gz VJXCDGHQIRSJKO-SECBINFHSA-N 0 0 181.239 0.803 10 0 ACAERN CC(=O)N1CCCO[C@H](C(F)F)C1 616678597 347167585 /nfs/dbraw/zinc/16/75/85/347167585.db2.gz KGZMRLYKSCYAKO-ZETCQYMHSA-N 0 0 193.193 0.889 10 0 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ACAERN CC[C@H](O)CC(=O)NCCCOC 622274479 347241593 /nfs/dbraw/zinc/24/15/93/347241593.db2.gz MBKULGLEWCWRPD-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN COCC(C)(C)CC(=O)NCCO 622273991 347241612 /nfs/dbraw/zinc/24/16/12/347241612.db2.gz OQKBIWFZFOKHMH-UHFFFAOYSA-N 0 0 189.255 0.158 10 0 ACAERN CCn1nnc(C)c1C(=O)N(C)C 622274259 347241651 /nfs/dbraw/zinc/24/16/51/347241651.db2.gz AOOUHIYIOVNVNJ-UHFFFAOYSA-N 0 0 182.227 0.308 10 0 ACAERN C[C@H](C(=O)N(C)C)c1ccnn1C 622274356 347241664 /nfs/dbraw/zinc/24/16/64/347241664.db2.gz GKQYHNQDQSJRTN-ZETCQYMHSA-N 0 0 181.239 0.612 10 0 ACAERN CNC(=O)[C@H](C)c1ccnn1C 622274473 347241673 /nfs/dbraw/zinc/24/16/73/347241673.db2.gz LYBAFRXZPUYPME-ZCFIWIBFSA-N 0 0 167.212 0.270 10 0 ACAERN CC[C@H](O)CC(=O)NC1CC1 622274908 347241683 /nfs/dbraw/zinc/24/16/83/347241683.db2.gz GHWPOHQUYDWETE-ZETCQYMHSA-N 0 0 157.213 0.426 10 0 ACAERN CNC(=O)c1nn(C)cc1C 622274331 347241734 /nfs/dbraw/zinc/24/17/34/347241734.db2.gz FONYHZMPIOFBGC-UHFFFAOYSA-N 0 0 153.185 0.088 10 0 ACAERN CN(C)C(=O)C1CC(C)(O)C1 622274605 347241796 /nfs/dbraw/zinc/24/17/96/347241796.db2.gz QNRSCPJTJHSIQY-UHFFFAOYSA-N 0 0 157.213 0.236 10 0 ACAERN COCCCNC(=O)[C@H]1CC12CC2 622274567 347241811 /nfs/dbraw/zinc/24/18/11/347241811.db2.gz PIDSZAFBYMRHCS-MRVPVSSYSA-N 0 0 183.251 0.939 10 0 ACAERN CNC(=O)c1cc2n(n1)CCC2 622274325 347241831 /nfs/dbraw/zinc/24/18/31/347241831.db2.gz FHMFFBIYNZHKRD-UHFFFAOYSA-N 0 0 165.196 0.189 10 0 ACAERN CCNC(=O)C[C@H](O)CC 622275015 347241833 /nfs/dbraw/zinc/24/18/33/347241833.db2.gz LMGZZGJWYZONGB-ZCFIWIBFSA-N 0 0 145.202 0.284 10 0 ACAERN CCNC(=O)C1(CF)CCOCC1 622275138 347241852 /nfs/dbraw/zinc/24/18/52/347241852.db2.gz RJZXOOQVSMPQSJ-UHFFFAOYSA-N 0 0 189.230 0.889 10 0 ACAERN COCCCNC(=O)[C@@H]1CC12CC2 622274568 347241882 /nfs/dbraw/zinc/24/18/82/347241882.db2.gz PIDSZAFBYMRHCS-QMMMGPOBSA-N 0 0 183.251 0.939 10 0 ACAERN CC[C@@H](O)CC(=O)NCC1CC1 622293310 347242140 /nfs/dbraw/zinc/24/21/40/347242140.db2.gz HVRQERGDEBSBDG-MRVPVSSYSA-N 0 0 171.240 0.674 10 0 ACAERN O=C([C@@H](O)C1CCC1)N1CCC1 622285507 347242171 /nfs/dbraw/zinc/24/21/71/347242171.db2.gz SAPMRVBCAFKMKE-QMMMGPOBSA-N 0 0 169.224 0.380 10 0 ACAERN CC[C@H](O)CC(=O)N1CCC1 622285554 347242184 /nfs/dbraw/zinc/24/21/84/347242184.db2.gz UYRLZMWLEUESGL-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN CC1(O)CC(C(=O)N2CCC2)C1 622285193 347242194 /nfs/dbraw/zinc/24/21/94/347242194.db2.gz FNEOSKRDAQWKRE-UHFFFAOYSA-N 0 0 169.224 0.380 10 0 ACAERN C[C@H](C(=O)N1CCC1)c1ccnn1C 622285275 347242211 /nfs/dbraw/zinc/24/22/11/347242211.db2.gz IRFPQWUJSLQVLA-QMMMGPOBSA-N 0 0 193.250 0.756 10 0 ACAERN O=C([C@H](O)C1CCC1)N1CCC1 622285506 347242214 /nfs/dbraw/zinc/24/22/14/347242214.db2.gz SAPMRVBCAFKMKE-MRVPVSSYSA-N 0 0 169.224 0.380 10 0 ACAERN CC[C@H](O)CC(=O)NCC1CC1 622293311 347242243 /nfs/dbraw/zinc/24/22/43/347242243.db2.gz HVRQERGDEBSBDG-QMMMGPOBSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H](C(=O)N1CCC1)c1ccnn1C 622285274 347242286 /nfs/dbraw/zinc/24/22/86/347242286.db2.gz IRFPQWUJSLQVLA-MRVPVSSYSA-N 0 0 193.250 0.756 10 0 ACAERN CCCNC(=O)c1c(C)nnn1CC 622276198 347242357 /nfs/dbraw/zinc/24/23/57/347242357.db2.gz JVBKZYAVTYIBCV-UHFFFAOYSA-N 0 0 196.254 0.746 10 0 ACAERN CC[C@H](O)CC(=O)NCC(F)(F)F 622276773 347242384 /nfs/dbraw/zinc/24/23/84/347242384.db2.gz HIQJTXBUFQNCCH-YFKPBYRVSA-N 0 0 199.172 0.826 10 0 ACAERN CC[C@@H](O)CC(=O)N1CCC1 622285553 347242432 /nfs/dbraw/zinc/24/24/32/347242432.db2.gz UYRLZMWLEUESGL-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN CCNC(=O)c1cn(CC2CC2)nn1 622275267 347242469 /nfs/dbraw/zinc/24/24/69/347242469.db2.gz VLXASVRUJFXQAL-UHFFFAOYSA-N 0 0 194.238 0.438 10 0 ACAERN C[C@@H](C(=O)NC1CC1)c1ccnn1C 622275270 347242477 /nfs/dbraw/zinc/24/24/77/347242477.db2.gz VOWYSBBVSBAKAX-SSDOTTSWSA-N 0 0 193.250 0.802 10 0 ACAERN CCNC(=O)[C@@H](C)c1ccnn1C 622275342 347242503 /nfs/dbraw/zinc/24/25/03/347242503.db2.gz YCVIEONNNLBVHC-ZETCQYMHSA-N 0 0 181.239 0.660 10 0 ACAERN C[C@H](C(=O)NC1CC1)c1ccnn1C 622275271 347242524 /nfs/dbraw/zinc/24/25/24/347242524.db2.gz VOWYSBBVSBAKAX-ZETCQYMHSA-N 0 0 193.250 0.802 10 0 ACAERN CC[C@@H](O)CC(=O)NCC(F)(F)F 622276772 347242544 /nfs/dbraw/zinc/24/25/44/347242544.db2.gz HIQJTXBUFQNCCH-RXMQYKEDSA-N 0 0 199.172 0.826 10 0 ACAERN CCn1nnc(C)c1C(=O)N1CCC1 622285423 347242562 /nfs/dbraw/zinc/24/25/62/347242562.db2.gz ONHYKLHTKCOFDA-UHFFFAOYSA-N 0 0 194.238 0.452 10 0 ACAERN CCNC(=O)[C@H](C)c1ccnn1C 622275341 347242588 /nfs/dbraw/zinc/24/25/88/347242588.db2.gz YCVIEONNNLBVHC-SSDOTTSWSA-N 0 0 181.239 0.660 10 0 ACAERN CC[C@@H](O)CC(=O)N(C)CC 622300526 347242974 /nfs/dbraw/zinc/24/29/74/347242974.db2.gz QITYLVOWDPWWQW-SSDOTTSWSA-N 0 0 159.229 0.626 10 0 ACAERN O=C([C@H]1CC12CC2)N1CCC[C@@H](O)C1 622301302 347243016 /nfs/dbraw/zinc/24/30/16/347243016.db2.gz UKAPVEFAMVGLRT-RKDXNWHRSA-N 0 0 195.262 0.770 10 0 ACAERN CC[C@@H](O)CC(=O)Nc1cn[nH]c1 622305966 347243019 /nfs/dbraw/zinc/24/30/19/347243019.db2.gz GTLXZWIMGNSXCD-SSDOTTSWSA-N 0 0 183.211 0.509 10 0 ACAERN CC[C@@H](O)CC(=O)Nc1cnn(C)c1 622304511 347243049 /nfs/dbraw/zinc/24/30/49/347243049.db2.gz LWOZQJVVKPXHQI-MRVPVSSYSA-N 0 0 197.238 0.520 10 0 ACAERN CC[C@H](O)CC(=O)Nc1cn[nH]c1 622305967 347243055 /nfs/dbraw/zinc/24/30/55/347243055.db2.gz GTLXZWIMGNSXCD-ZETCQYMHSA-N 0 0 183.211 0.509 10 0 ACAERN O=C([C@@H]1CC12CC2)N1CCC[C@@H](O)C1 622301299 347243058 /nfs/dbraw/zinc/24/30/58/347243058.db2.gz UKAPVEFAMVGLRT-BDAKNGLRSA-N 0 0 195.262 0.770 10 0 ACAERN CC[C@H](O)CC(=O)N(C)CC 622300527 347243083 /nfs/dbraw/zinc/24/30/83/347243083.db2.gz QITYLVOWDPWWQW-ZETCQYMHSA-N 0 0 159.229 0.626 10 0 ACAERN CC[C@H](O)CC(=O)N(C)C1CC1 622304630 347243110 /nfs/dbraw/zinc/24/31/10/347243110.db2.gz QIUFCPFYQNBUHG-QMMMGPOBSA-N 0 0 171.240 0.768 10 0 ACAERN CCN(C)C(=O)c1c(C)nnn1CC 622300275 347243122 /nfs/dbraw/zinc/24/31/22/347243122.db2.gz GUDYAZLHYIHTJZ-UHFFFAOYSA-N 0 0 196.254 0.698 10 0 ACAERN CN(CCO)C(=O)[C@@H]1CC12CC2 622300200 347243123 /nfs/dbraw/zinc/24/31/23/347243123.db2.gz CXTUQMMYRCWIDE-ZETCQYMHSA-N 0 0 169.224 0.237 10 0 ACAERN O=C(NCCCO)[C@@H]1CC12CC2 622300606 347243137 /nfs/dbraw/zinc/24/31/37/347243137.db2.gz UHXWEDXYLFYFLR-ZETCQYMHSA-N 0 0 169.224 0.285 10 0 ACAERN O=C(NCCCO)[C@H]1CC12CC2 622300605 347243140 /nfs/dbraw/zinc/24/31/40/347243140.db2.gz UHXWEDXYLFYFLR-SSDOTTSWSA-N 0 0 169.224 0.285 10 0 ACAERN CC[C@@H](O)CC(=O)N(C)C1CC1 622304629 347243149 /nfs/dbraw/zinc/24/31/49/347243149.db2.gz QIUFCPFYQNBUHG-MRVPVSSYSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@H](CO)NC(=O)[C@@H]1CC12CC2 622301085 347243154 /nfs/dbraw/zinc/24/31/54/347243154.db2.gz NKTJWMUFAZHTIS-RQJHMYQMSA-N 0 0 169.224 0.284 10 0 ACAERN C[C@H](CO)NC(=O)[C@H]1CC12CC2 622301084 347243162 /nfs/dbraw/zinc/24/31/62/347243162.db2.gz NKTJWMUFAZHTIS-RNFRBKRXSA-N 0 0 169.224 0.284 10 0 ACAERN CCN(CCO)C(=O)[C@H]1CC12CC2 622300700 347243165 /nfs/dbraw/zinc/24/31/65/347243165.db2.gz YWDPXNIAKNCEQP-MRVPVSSYSA-N 0 0 183.251 0.627 10 0 ACAERN CN(CCO)C(=O)[C@H]1CC12CC2 622300199 347243188 /nfs/dbraw/zinc/24/31/88/347243188.db2.gz CXTUQMMYRCWIDE-SSDOTTSWSA-N 0 0 169.224 0.237 10 0 ACAERN CCCn1nccc1NC(=O)[C@@H](C)O 622345818 347243603 /nfs/dbraw/zinc/24/36/03/347243603.db2.gz RLGUGQWMNQGZTM-SSDOTTSWSA-N 0 0 197.238 0.612 10 0 ACAERN CC[C@H](O)CC(=O)N(C)CCOC 622321310 347243725 /nfs/dbraw/zinc/24/37/25/347243725.db2.gz YEVGZQXZHKQACY-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN CCCn1nccc1NC(=O)CO 622345901 347243824 /nfs/dbraw/zinc/24/38/24/347243824.db2.gz VIIZKSLZPOHDIN-UHFFFAOYSA-N 0 0 183.211 0.224 10 0 ACAERN CCN(CCOC)C(=O)c1ccon1 622338890 347243859 /nfs/dbraw/zinc/24/38/59/347243859.db2.gz ARDUWFILAKVNKK-UHFFFAOYSA-N 0 0 198.222 0.783 10 0 ACAERN CC[C@@H](O)CC(=O)NCc1cc[nH]n1 622308251 347243880 /nfs/dbraw/zinc/24/38/80/347243880.db2.gz ZVKXHPSQXTYBGQ-MRVPVSSYSA-N 0 0 197.238 0.187 10 0 ACAERN COCCN(C)C(=O)[C@@H]1CC12CC2 622320819 347243905 /nfs/dbraw/zinc/24/39/05/347243905.db2.gz BKPOCSFARZXNER-QMMMGPOBSA-N 0 0 183.251 0.891 10 0 ACAERN CCOCCNC(=O)[C@@H]1CC12CC2 622312129 347243933 /nfs/dbraw/zinc/24/39/33/347243933.db2.gz VKTZBUUWOSGTTK-QMMMGPOBSA-N 0 0 183.251 0.939 10 0 ACAERN COCCN(C)C(=O)[C@H]1CC12CC2 622320818 347243941 /nfs/dbraw/zinc/24/39/41/347243941.db2.gz BKPOCSFARZXNER-MRVPVSSYSA-N 0 0 183.251 0.891 10 0 ACAERN O=C(NCc1cc[nH]n1)[C@@H]1CC12CC2 622308100 347243949 /nfs/dbraw/zinc/24/39/49/347243949.db2.gz VOCABHIKFWZEFO-QMMMGPOBSA-N 0 0 191.234 0.826 10 0 ACAERN CCOCCNC(=O)C[C@H](O)CC 622311718 347243973 /nfs/dbraw/zinc/24/39/73/347243973.db2.gz IEWYHBHSEMYMIX-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CC[C@@H](O)CC(=O)N(C)CCOC 622321309 347243984 /nfs/dbraw/zinc/24/39/84/347243984.db2.gz YEVGZQXZHKQACY-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN CC[C@H](O)CC(=O)NCc1cc[nH]n1 622308252 347243993 /nfs/dbraw/zinc/24/39/93/347243993.db2.gz ZVKXHPSQXTYBGQ-QMMMGPOBSA-N 0 0 197.238 0.187 10 0 ACAERN CCOCCNC(=O)C[C@@H](O)CC 622311719 347244004 /nfs/dbraw/zinc/24/40/04/347244004.db2.gz IEWYHBHSEMYMIX-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN O=C(NCc1cc[nH]n1)[C@H]1CC12CC2 622308099 347244006 /nfs/dbraw/zinc/24/40/06/347244006.db2.gz VOCABHIKFWZEFO-MRVPVSSYSA-N 0 0 191.234 0.826 10 0 ACAERN CCOCCNC(=O)[C@H]1CC12CC2 622312128 347244011 /nfs/dbraw/zinc/24/40/11/347244011.db2.gz VKTZBUUWOSGTTK-MRVPVSSYSA-N 0 0 183.251 0.939 10 0 ACAERN CC[C@@H](O)CC(=O)NCC(C)(C)O 622403436 347244471 /nfs/dbraw/zinc/24/44/71/347244471.db2.gz WRNIWXOGFRLFPY-SSDOTTSWSA-N 0 0 189.255 0.035 10 0 ACAERN O=C(NCC1(O)CCC1)[C@H]1CC12CC2 622384372 347244518 /nfs/dbraw/zinc/24/45/18/347244518.db2.gz CJOCJFHIECSVAQ-MRVPVSSYSA-N 0 0 195.262 0.818 10 0 ACAERN O=C(NCC1(O)CCC1)[C@@H]1CC12CC2 622384373 347244546 /nfs/dbraw/zinc/24/45/46/347244546.db2.gz CJOCJFHIECSVAQ-QMMMGPOBSA-N 0 0 195.262 0.818 10 0 ACAERN O=C(NCc1ncc[nH]1)[C@H]1CC12CC2 622366993 347244574 /nfs/dbraw/zinc/24/45/74/347244574.db2.gz XXFFNUCYMMBSHO-SSDOTTSWSA-N 0 0 191.234 0.826 10 0 ACAERN O=C(NCc1c[nH]cn1)[C@H]1CC12CC2 622384954 347244584 /nfs/dbraw/zinc/24/45/84/347244584.db2.gz YMIOZWJFFOVEEL-MRVPVSSYSA-N 0 0 191.234 0.826 10 0 ACAERN CC[C@H](O)CC(=O)NC1CCC1 622361132 347244660 /nfs/dbraw/zinc/24/46/60/347244660.db2.gz WFSQCSZNYVCGTH-QMMMGPOBSA-N 0 0 171.240 0.816 10 0 ACAERN CC[C@@H](O)CC(=O)NCC(F)F 622404356 347244685 /nfs/dbraw/zinc/24/46/85/347244685.db2.gz QJLXDRWVDYXWMK-RXMQYKEDSA-N 0 0 181.182 0.529 10 0 ACAERN CC[C@@H](O)CC(=O)NCc1ncc[nH]1 622366671 347244691 /nfs/dbraw/zinc/24/46/91/347244691.db2.gz LADNAVRXYLARGE-SSDOTTSWSA-N 0 0 197.238 0.187 10 0 ACAERN CC[C@H](O)CC(=O)NCC(C)(C)O 622403437 347244700 /nfs/dbraw/zinc/24/47/00/347244700.db2.gz WRNIWXOGFRLFPY-ZETCQYMHSA-N 0 0 189.255 0.035 10 0 ACAERN CC[C@@H](O)CC(=O)N(C)CC(F)F 622354545 347244718 /nfs/dbraw/zinc/24/47/18/347244718.db2.gz WVCSGHKJBBPXMJ-ZCFIWIBFSA-N 0 0 195.209 0.871 10 0 ACAERN CC[C@@H](O)CC(=O)NCc1c[nH]cn1 622384920 347244733 /nfs/dbraw/zinc/24/47/33/347244733.db2.gz XKWYKHAGXBKYDQ-MRVPVSSYSA-N 0 0 197.238 0.187 10 0 ACAERN O=C(NCc1ncc[nH]1)[C@@H]1CC12CC2 622366994 347244767 /nfs/dbraw/zinc/24/47/67/347244767.db2.gz 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/nfs/dbraw/zinc/26/77/65/347267765.db2.gz GXGHNVBEAJDZOF-ZETCQYMHSA-N 0 0 198.178 0.029 10 0 ACAERN Cn1nccc1C(=O)Nc1cnoc1 623938960 347267777 /nfs/dbraw/zinc/26/77/77/347267777.db2.gz WKYMCWNHEODINO-UHFFFAOYSA-N 0 0 192.178 0.660 10 0 ACAERN C[C@@H](CO)NC(=O)C12CC(C1)C2 623942424 347267795 /nfs/dbraw/zinc/26/77/95/347267795.db2.gz JIAVYDLPRYRSON-PTNSZRNDSA-N 0 0 169.224 0.284 10 0 ACAERN CN(CCO)C(=O)C12CC(C1)C2 623933541 347267803 /nfs/dbraw/zinc/26/78/03/347267803.db2.gz IMSWGLBZKJGXDL-UHFFFAOYSA-N 0 0 169.224 0.237 10 0 ACAERN O=C(N1CCC[C@H](O)C1)C12CC(C1)C2 623935466 347267821 /nfs/dbraw/zinc/26/78/21/347267821.db2.gz DBNGBRTXNURRGE-YUCVTWSNSA-N 0 0 195.262 0.770 10 0 ACAERN CCN(CCO)C(=O)C12CC(C1)C2 623934843 347267878 /nfs/dbraw/zinc/26/78/78/347267878.db2.gz GLTROHUTARRWOM-UHFFFAOYSA-N 0 0 183.251 0.627 10 0 ACAERN C[C@H](CO)NC(=O)C12CC(C1)C2 623942425 347267883 /nfs/dbraw/zinc/26/78/83/347267883.db2.gz JIAVYDLPRYRSON-SXJRXYEXSA-N 0 0 169.224 0.284 10 0 ACAERN C[C@H](O)CNC(=O)C12CC(C1)C2 623936160 347267925 /nfs/dbraw/zinc/26/79/25/347267925.db2.gz HECMPVVPZMJLOZ-PTNSZRNDSA-N 0 0 169.224 0.284 10 0 ACAERN Cc1cc(C(=O)Nc2cnoc2)n[nH]1 624009612 347268376 /nfs/dbraw/zinc/26/83/76/347268376.db2.gz IZUNSAIDENJSFQ-UHFFFAOYSA-N 0 0 192.178 0.958 10 0 ACAERN Cn1cc(C(=O)Nc2cnoc2)cn1 624011189 347268562 /nfs/dbraw/zinc/26/85/62/347268562.db2.gz NXNSKZIIQMJRTI-UHFFFAOYSA-N 0 0 192.178 0.660 10 0 ACAERN C/C=C/CNC(=O)NCCF 623988105 347268594 /nfs/dbraw/zinc/26/85/94/347268594.db2.gz ZNVYCPYSJOBUAN-NSCUHMNNSA-N 0 0 160.192 0.831 10 0 ACAERN CN(C(=O)COCC(F)F)C1CC1 623994255 347268663 /nfs/dbraw/zinc/26/86/63/347268663.db2.gz UBEDPGBOVIUOCC-UHFFFAOYSA-N 0 0 193.193 0.889 10 0 ACAERN C/C=C\CNC(=O)NCCF 623988104 347268689 /nfs/dbraw/zinc/26/86/89/347268689.db2.gz ZNVYCPYSJOBUAN-IHWYPQMZSA-N 0 0 160.192 0.831 10 0 ACAERN O=C(NCc1cc[nH]n1)C12CC(C1)C2 624098583 347270102 /nfs/dbraw/zinc/27/01/02/347270102.db2.gz HTSGBCDOCDRZIA-UHFFFAOYSA-N 0 0 191.234 0.826 10 0 ACAERN NC(=O)CCCNC(=O)C12CC(C1)C2 624102707 347270111 /nfs/dbraw/zinc/27/01/11/347270111.db2.gz GDRXDLYJVNTVKM-UHFFFAOYSA-N 0 0 196.250 0.168 10 0 ACAERN CC/C=C\CNC(=O)NCC1COC1 624150534 347270831 /nfs/dbraw/zinc/27/08/31/347270831.db2.gz MLEUOPJMDBOPMD-ARJAWSKDSA-N 0 0 198.266 0.898 10 0 ACAERN CCC(F)(F)CN[C@@H](C)CC(N)=O 624146912 347270973 /nfs/dbraw/zinc/27/09/73/347270973.db2.gz NWCSTMRHTDRKAJ-LURJTMIESA-N 0 0 194.225 0.885 10 0 ACAERN CC/C=C/CNC(=O)NCC1COC1 624150535 347271019 /nfs/dbraw/zinc/27/10/19/347271019.db2.gz MLEUOPJMDBOPMD-ONEGZZNKSA-N 0 0 198.266 0.898 10 0 ACAERN CC(C)n1nnnc1CN1CCCC1 624181611 347271067 /nfs/dbraw/zinc/27/10/67/347271067.db2.gz DCTWQYMUABTJJY-UHFFFAOYSA-N 0 0 195.270 0.850 10 0 ACAERN CCC(F)(F)CN[C@H](C)CC(N)=O 624146913 347271364 /nfs/dbraw/zinc/27/13/64/347271364.db2.gz NWCSTMRHTDRKAJ-ZCFIWIBFSA-N 0 0 194.225 0.885 10 0 ACAERN CCc1nnc(Cn2ccnc2)n1C 624186102 347271839 /nfs/dbraw/zinc/27/18/39/347271839.db2.gz UHDGNBONIRRTIK-UHFFFAOYSA-N 0 0 191.238 0.622 10 0 ACAERN CCn1c(C)nnc1CN(C)CCO 624189139 347271885 /nfs/dbraw/zinc/27/18/85/347271885.db2.gz BGVSFNJYKZERQH-UHFFFAOYSA-N 0 0 198.270 0.031 10 0 ACAERN CCn1c(C)nnc1Cn1ccnc1 624186044 347272025 /nfs/dbraw/zinc/27/20/25/347272025.db2.gz BOZZFJDSCCGKQH-UHFFFAOYSA-N 0 0 191.238 0.851 10 0 ACAERN CCCN(C)Cc1nnnn1C 624195117 347272093 /nfs/dbraw/zinc/27/20/93/347272093.db2.gz FQJSYFQWXIWEQQ-UHFFFAOYSA-N 0 0 169.232 0.052 10 0 ACAERN CC(C)n1nnnc1Cn1ccnc1 624186043 347272225 /nfs/dbraw/zinc/27/22/25/347272225.db2.gz BNFJBSUMCZLGRB-UHFFFAOYSA-N 0 0 192.226 0.499 10 0 ACAERN CCOCCNC(=O)c1cccnn1 624261211 347275216 /nfs/dbraw/zinc/27/52/16/347275216.db2.gz LGAZNJFYXJVSAB-UHFFFAOYSA-N 0 0 195.222 0.243 10 0 ACAERN O=C(NCC1COC1)N[C@H]1CC12CC2 624245963 347275226 /nfs/dbraw/zinc/27/52/26/347275226.db2.gz XMQFAWGMWRJQDP-QMMMGPOBSA-N 0 0 196.250 0.485 10 0 ACAERN O=C(NCC1COC1)N[C@@H]1CC12CC2 624245962 347275359 /nfs/dbraw/zinc/27/53/59/347275359.db2.gz XMQFAWGMWRJQDP-MRVPVSSYSA-N 0 0 196.250 0.485 10 0 ACAERN CCOCCNC(=O)C12CC(C1)C2 624261139 347275391 /nfs/dbraw/zinc/27/53/91/347275391.db2.gz JKFYLGMMPFBQNJ-UHFFFAOYSA-N 0 0 183.251 0.939 10 0 ACAERN C/C=C\CNC(=O)NC[C@H](C)OC 624359555 347277381 /nfs/dbraw/zinc/27/73/81/347277381.db2.gz OVRQRBPWWFJDGL-LGYSABEFSA-N 0 0 186.255 0.897 10 0 ACAERN O=C(Nc1nc[nH]n1)C12CC(C1)C2 624366222 347277293 /nfs/dbraw/zinc/27/72/93/347277293.db2.gz SPYUKSWWLZMZRA-UHFFFAOYSA-N 0 0 178.195 0.543 10 0 ACAERN C/C=C/CNC(=O)NC[C@H](C)OC 624359556 347277304 /nfs/dbraw/zinc/27/73/04/347277304.db2.gz OVRQRBPWWFJDGL-ZJELKQJVSA-N 0 0 186.255 0.897 10 0 ACAERN C/C=C/CNC(=O)NC[C@@H](C)OC 624361538 347277498 /nfs/dbraw/zinc/27/74/98/347277498.db2.gz OVRQRBPWWFJDGL-WTSVBCDHSA-N 0 0 186.255 0.897 10 0 ACAERN C/C=C\CNC(=O)NC[C@@H](C)OC 624361537 347277804 /nfs/dbraw/zinc/27/78/04/347277804.db2.gz OVRQRBPWWFJDGL-PULIVWKDSA-N 0 0 186.255 0.897 10 0 ACAERN COc1ccnc(N2CC=CCN2)n1 624416923 347278164 /nfs/dbraw/zinc/27/81/64/347278164.db2.gz FTLVNHYVXAGZKD-UHFFFAOYSA-N 0 0 192.222 0.366 10 0 ACAERN Cc1cc(C)nc(N2CC=CCN2)n1 624417193 347278235 /nfs/dbraw/zinc/27/82/35/347278235.db2.gz CLNQPZNKRVTHMU-UHFFFAOYSA-N 0 0 190.250 0.974 10 0 ACAERN Cc1noc(NC(=O)C23CC(C2)C3)n1 624451371 347278244 /nfs/dbraw/zinc/27/82/44/347278244.db2.gz NYKMGMJJFGVSKC-UHFFFAOYSA-N 0 0 193.206 0.539 10 0 ACAERN Fc1cnc(N2CC=CCN2)nc1 624417301 347278257 /nfs/dbraw/zinc/27/82/57/347278257.db2.gz IQMRLIRRFIHBMJ-UHFFFAOYSA-N 0 0 180.186 0.497 10 0 ACAERN COCCN(C)C(=O)C12CC(C1)C2 624469979 347278287 /nfs/dbraw/zinc/27/82/87/347278287.db2.gz IEMRJOPFVJXUPN-UHFFFAOYSA-N 0 0 183.251 0.891 10 0 ACAERN CCc1cc(N2CC=CCN2)ncn1 624417088 347278292 /nfs/dbraw/zinc/27/82/92/347278292.db2.gz UEJCSMTZPWTOID-UHFFFAOYSA-N 0 0 190.250 0.920 10 0 ACAERN Cc1cnc(N2CC=CCN2)nc1 624417543 347278310 /nfs/dbraw/zinc/27/83/10/347278310.db2.gz YVOUFSXGZFLXOA-UHFFFAOYSA-N 0 0 176.223 0.666 10 0 ACAERN Cc1cc(N2CC=CCN2)nc(C)n1 624416939 347278355 /nfs/dbraw/zinc/27/83/55/347278355.db2.gz HEELUIDJIAJFEI-UHFFFAOYSA-N 0 0 190.250 0.974 10 0 ACAERN Cc1ccc(N2CC=CCN2)nn1 624417158 347278361 /nfs/dbraw/zinc/27/83/61/347278361.db2.gz AJOWSVOTLKZNAC-UHFFFAOYSA-N 0 0 176.223 0.666 10 0 ACAERN Cc1cc(N2CC=CCN2)ncn1 624417250 347278402 /nfs/dbraw/zinc/27/84/02/347278402.db2.gz GOFYVSDXJGPMFG-UHFFFAOYSA-N 0 0 176.223 0.666 10 0 ACAERN CNC(=O)[C@@H](C)NC(=O)C12CC(C1)C2 624476786 347278460 /nfs/dbraw/zinc/27/84/60/347278460.db2.gz JQXFRCATSXGQKY-AFKSGGFBSA-N 0 0 196.250 0.037 10 0 ACAERN CCN(CCOC)Cc1nccn1C 624483005 347278545 /nfs/dbraw/zinc/27/85/45/347278545.db2.gz UGBPICCETACXEZ-UHFFFAOYSA-N 0 0 197.282 0.888 10 0 ACAERN CNC(=O)[C@H](C)NC(=O)C12CC(C1)C2 624476787 347278556 /nfs/dbraw/zinc/27/85/56/347278556.db2.gz JQXFRCATSXGQKY-MLMMTNJESA-N 0 0 196.250 0.037 10 0 ACAERN Cc1nccc(N2CC=CCN2)n1 624417355 347278606 /nfs/dbraw/zinc/27/86/06/347278606.db2.gz MKAAUYYQTBPTAV-UHFFFAOYSA-N 0 0 176.223 0.666 10 0 ACAERN Cc1nnc(N2CC=CCN2)nc1C 624417197 347278609 /nfs/dbraw/zinc/27/86/09/347278609.db2.gz CPXRKOUGYCDJLV-UHFFFAOYSA-N 0 0 191.238 0.369 10 0 ACAERN CCc1nsc(N2CC=CCN2)n1 624417475 347278610 /nfs/dbraw/zinc/27/86/10/347278610.db2.gz UHLUWCCCTALEFZ-UHFFFAOYSA-N 0 0 196.279 0.981 10 0 ACAERN Cc1nsc(N2CC=CCN2)n1 624417449 347278621 /nfs/dbraw/zinc/27/86/21/347278621.db2.gz RXSASEJRVULIOM-UHFFFAOYSA-N 0 0 182.252 0.727 10 0 ACAERN c1cnnc(N2CC3(CCCO3)C2)c1 624543625 347279083 /nfs/dbraw/zinc/27/90/83/347279083.db2.gz FDDDYORDNAGDSD-UHFFFAOYSA-N 0 0 191.234 0.846 10 0 ACAERN Cn1ncnc1N1CC2(CCCO2)C1 624544193 347279101 /nfs/dbraw/zinc/27/91/01/347279101.db2.gz HBOXYFZWZNIARG-UHFFFAOYSA-N 0 0 194.238 0.184 10 0 ACAERN NC(=O)[C@H]1C[C@H](Nc2ncccn2)C1 624540691 347279106 /nfs/dbraw/zinc/27/91/06/347279106.db2.gz QNYXOOGDLLENDF-LJGSYFOKSA-N 0 0 192.222 0.152 10 0 ACAERN COCCCN(C)Cc1nncn1C 624483128 347279135 /nfs/dbraw/zinc/27/91/35/347279135.db2.gz GYHISQFTXINHLR-UHFFFAOYSA-N 0 0 198.270 0.283 10 0 ACAERN Cn1cnc2c(N3CCC3)ncnc21 624498922 347279194 /nfs/dbraw/zinc/27/91/94/347279194.db2.gz BGQXACLASXFBMN-UHFFFAOYSA-N 0 0 189.222 0.573 10 0 ACAERN CC(C)(NC(=O)C12CC(C1)C2)C(N)=O 624524172 347279195 /nfs/dbraw/zinc/27/91/95/347279195.db2.gz AWVLVMIFDUSUND-UHFFFAOYSA-N 0 0 196.250 0.167 10 0 ACAERN CCC(F)(F)CN=c1nc[nH]n1C 624560615 347279307 /nfs/dbraw/zinc/27/93/07/347279307.db2.gz NFNNLMNVKPGZAU-UHFFFAOYSA-N 0 0 190.197 0.694 10 0 ACAERN CN(CC1(C)COC1)c1cccnn1 624528697 347279291 /nfs/dbraw/zinc/27/92/91/347279291.db2.gz IJPJRACGCFKCLQ-UHFFFAOYSA-N 0 0 193.250 0.949 10 0 ACAERN Cc1nnc(N2CC3(CCCO3)C2)o1 624543815 347279299 /nfs/dbraw/zinc/27/92/99/347279299.db2.gz OMGHZQARSXOPJM-UHFFFAOYSA-N 0 0 195.222 0.747 10 0 ACAERN C/C=C\CNc1cc(=O)n(C)cn1 624655938 347279994 /nfs/dbraw/zinc/27/99/94/347279994.db2.gz AKHQATSACKYPPH-ARJAWSKDSA-N 0 0 179.223 0.768 10 0 ACAERN C/C=C\CN=c1nc[nH]n1C 624656053 347279694 /nfs/dbraw/zinc/27/96/94/347279694.db2.gz DWSNZUASCXXVNW-ARJAWSKDSA-N 0 0 152.201 0.225 10 0 ACAERN C/C=C/CN=c1nc[nH]n1C 624656054 347279750 /nfs/dbraw/zinc/27/97/50/347279750.db2.gz DWSNZUASCXXVNW-ONEGZZNKSA-N 0 0 152.201 0.225 10 0 ACAERN C/C=C\CNC(=O)N(C)CCOC 624822107 347282274 /nfs/dbraw/zinc/28/22/74/347282274.db2.gz HONFYUBIXQPIPS-PLNGDYQASA-N 0 0 186.255 0.850 10 0 ACAERN C/C=C/CNc1nccn2nnnc12 624656114 347279943 /nfs/dbraw/zinc/27/99/43/347279943.db2.gz GVKIHPQOKUDWCB-NSCUHMNNSA-N 0 0 190.210 0.507 10 0 ACAERN CNC(=O)CCNC(=O)C12CC(C1)C2 624644398 347280015 /nfs/dbraw/zinc/28/00/15/347280015.db2.gz XICUUCDBRMDKCE-UHFFFAOYSA-N 0 0 196.250 0.039 10 0 ACAERN C/C=C\CNc1nccn2nnnc12 624656113 347280043 /nfs/dbraw/zinc/28/00/43/347280043.db2.gz GVKIHPQOKUDWCB-IHWYPQMZSA-N 0 0 190.210 0.507 10 0 ACAERN C/C=C/CNc1cc(=O)n(C)cn1 624655939 347280066 /nfs/dbraw/zinc/28/00/66/347280066.db2.gz AKHQATSACKYPPH-ONEGZZNKSA-N 0 0 179.223 0.768 10 0 ACAERN O[C@H]1COCC[C@@H]1Nc1ccccn1 624677810 347280539 /nfs/dbraw/zinc/28/05/39/347280539.db2.gz BHSBQNNUVAZVAV-IUCAKERBSA-N 0 0 194.234 0.643 10 0 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/nfs/dbraw/zinc/28/16/66/347281666.db2.gz LIRJBJUHOWQCGL-WGAJWPLOSA-N 0 0 186.255 0.633 10 0 ACAERN CCO[C@H](CS(N)(=O)=O)C1CC1 624792411 347281674 /nfs/dbraw/zinc/28/16/74/347281674.db2.gz MERSNZWCEUWTCS-SSDOTTSWSA-N 0 0 193.268 0.090 10 0 ACAERN C/C=C/CNC(=O)NCC1COC1 624816824 347281692 /nfs/dbraw/zinc/28/16/92/347281692.db2.gz IKVHBJPDESJLHG-NSCUHMNNSA-N 0 0 184.239 0.508 10 0 ACAERN C/C=C/CNC(=O)N1CCOC[C@@H]1C 624818458 347281938 /nfs/dbraw/zinc/28/19/38/347281938.db2.gz MNJMOCDUTQLTSN-NWALNABHSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C/CNC(=O)N1CC[C@H]1COC 624817977 347281960 /nfs/dbraw/zinc/28/19/60/347281960.db2.gz KBILOTOYNIBCBO-NWALNABHSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C/CNC(=O)N1CC(=O)N(C)C1 624826856 347281981 /nfs/dbraw/zinc/28/19/81/347281981.db2.gz URKLBCWFSMVQGG-ONEGZZNKSA-N 0 0 197.238 0.004 10 0 ACAERN C/C=C/CNC(=O)N1CCOC[C@H]1C 624817746 347282016 /nfs/dbraw/zinc/28/20/16/347282016.db2.gz MNJMOCDUTQLTSN-CDAZIORVSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C/CNC(=O)N1CC(F)C1 624819257 347282023 /nfs/dbraw/zinc/28/20/23/347282023.db2.gz FVIRDJKJZQFTPR-NSCUHMNNSA-N 0 0 172.203 0.926 10 0 ACAERN C/C=C\CNC(=O)N1CC(F)C1 624819254 347282103 /nfs/dbraw/zinc/28/21/03/347282103.db2.gz FVIRDJKJZQFTPR-IHWYPQMZSA-N 0 0 172.203 0.926 10 0 ACAERN C/C=C\CNC(=O)N1CC[C@H]1COC 624817978 347282109 /nfs/dbraw/zinc/28/21/09/347282109.db2.gz KBILOTOYNIBCBO-TYRPZCRBSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C\CNC(=O)N1CC(=O)N(C)C1 624826852 347282168 /nfs/dbraw/zinc/28/21/68/347282168.db2.gz URKLBCWFSMVQGG-ARJAWSKDSA-N 0 0 197.238 0.004 10 0 ACAERN C/C=C/CNC(=O)N[C@H](CC)CO 624823945 347282172 /nfs/dbraw/zinc/28/21/72/347282172.db2.gz LIRJBJUHOWQCGL-RYEJSQLPSA-N 0 0 186.255 0.633 10 0 ACAERN C/C=C\CNC(=O)N[C@H](CC)CO 624823944 347282181 /nfs/dbraw/zinc/28/21/81/347282181.db2.gz LIRJBJUHOWQCGL-QIUOEGRZSA-N 0 0 186.255 0.633 10 0 ACAERN C/C=C\CNC(=O)N1CCO[C@@H](C)C1 624818888 347282191 /nfs/dbraw/zinc/28/21/91/347282191.db2.gz QBFWLQPNRZWMMU-TYRPZCRBSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C\CNC(=O)N1CCOC[C@@H]1C 624818459 347282235 /nfs/dbraw/zinc/28/22/35/347282235.db2.gz MNJMOCDUTQLTSN-TYRPZCRBSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C/CNC(=O)N1CC[C@@H]1COC 624817975 347282267 /nfs/dbraw/zinc/28/22/67/347282267.db2.gz KBILOTOYNIBCBO-CDAZIORVSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C\CNC(=O)N1CCO[C@H](C)C1 624819087 347282278 /nfs/dbraw/zinc/28/22/78/347282278.db2.gz QBFWLQPNRZWMMU-ZBJFTSOASA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C\CNC(=O)N1CCO[C@@H]2C[C@@H]21 624820097 347282303 /nfs/dbraw/zinc/28/23/03/347282303.db2.gz XFHFBNDQXGVFFY-NFLJOPSSSA-N 0 0 196.250 0.745 10 0 ACAERN C/C=C/CNC(=O)N1CCO[C@H](C)C1 624818886 347282312 /nfs/dbraw/zinc/28/23/12/347282312.db2.gz QBFWLQPNRZWMMU-CDAZIORVSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C/CNC(=O)N(C)CCOC 624822114 347282338 /nfs/dbraw/zinc/28/23/38/347282338.db2.gz HONFYUBIXQPIPS-SNAWJCMRSA-N 0 0 186.255 0.850 10 0 ACAERN C/C=C/CNC(=O)N1CCO[C@@H](C)C1 624818887 347282350 /nfs/dbraw/zinc/28/23/50/347282350.db2.gz QBFWLQPNRZWMMU-NWALNABHSA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C\CNC(=O)N1CCOC[C@H]1C 624817748 347282367 /nfs/dbraw/zinc/28/23/67/347282367.db2.gz MNJMOCDUTQLTSN-ZBJFTSOASA-N 0 0 198.266 0.993 10 0 ACAERN C/C=C\CNC(=O)N1CC[C@@H]1COC 624817979 347282376 /nfs/dbraw/zinc/28/23/76/347282376.db2.gz KBILOTOYNIBCBO-ZBJFTSOASA-N 0 0 198.266 0.993 10 0 ACAERN CO[C@H]1C[C@@H](CNC(=O)N2CCC2)C1 625009839 347282674 /nfs/dbraw/zinc/28/26/74/347282674.db2.gz ZHBGPHFEMQGDLV-DTORHVGOSA-N 0 0 198.266 0.827 10 0 ACAERN CCCN(C)C(=O)NCC1COC1 624890384 347282693 /nfs/dbraw/zinc/28/26/93/347282693.db2.gz RTYPEWMHWAITGK-UHFFFAOYSA-N 0 0 186.255 0.684 10 0 ACAERN C[C@@H]1CCCN1C(=O)NCC1COC1 624889578 347283004 /nfs/dbraw/zinc/28/30/04/347283004.db2.gz YVTKXYZOMXHGDO-MRVPVSSYSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@H]1CCCN1C(=O)NCC1COC1 624889579 347283171 /nfs/dbraw/zinc/28/31/71/347283171.db2.gz YVTKXYZOMXHGDO-QMMMGPOBSA-N 0 0 198.266 0.827 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)COCC(F)F 625196605 347283721 /nfs/dbraw/zinc/28/37/21/347283721.db2.gz XSINECDKKAQYCY-PHDIDXHHSA-N 0 0 193.193 0.793 10 0 ACAERN COc1nc(C(=O)N[C@@H]2C[C@H]2C)co1 625196630 347283812 /nfs/dbraw/zinc/28/38/12/347283812.db2.gz XYOSHQCPDYPPJI-PHDIDXHHSA-N 0 0 196.206 0.821 10 0 ACAERN Cc1cncn1CC(=O)N[C@@H]1C[C@H]1C 625192367 347283813 /nfs/dbraw/zinc/28/38/13/347283813.db2.gz HCPXCGKXQOHTHW-VXNVDRBHSA-N 0 0 193.250 0.716 10 0 ACAERN COC1CC(C(=O)N[C@@H]2C[C@H]2C)C1 625193934 347283957 /nfs/dbraw/zinc/28/39/57/347283957.db2.gz MDTMLRKZUKERIB-MDVIFZSFSA-N 0 0 183.251 0.936 10 0 ACAERN Cc1nccn1CCc1cn(C)nn1 625268195 347284614 /nfs/dbraw/zinc/28/46/14/347284614.db2.gz LHYJNCXKOPSYHI-UHFFFAOYSA-N 0 0 191.238 0.563 10 0 ACAERN Cc1ccnc(CNC(=O)N(C)C)n1 625279824 347284747 /nfs/dbraw/zinc/28/47/47/347284747.db2.gz DKEYQXYNBWQTLQ-UHFFFAOYSA-N 0 0 194.238 0.556 10 0 ACAERN Cc1nc(NC(=O)C23CC(C2)C3)n[nH]1 625246154 347284795 /nfs/dbraw/zinc/28/47/95/347284795.db2.gz SZPGFTJAPWWDOA-UHFFFAOYSA-N 0 0 192.222 0.852 10 0 ACAERN CCN1CCOC[C@@H]1c1ncno1 625419314 347285249 /nfs/dbraw/zinc/28/52/49/347285249.db2.gz HTHRQRZITWHXIY-SSDOTTSWSA-N 0 0 183.211 0.463 10 0 ACAERN COc1nc(C(=O)NC2CCC2)co1 625351040 347285404 /nfs/dbraw/zinc/28/54/04/347285404.db2.gz ARBSSXMXPNAUDM-UHFFFAOYSA-N 0 0 196.206 0.966 10 0 ACAERN O=C(COCC(F)F)NC1CCC1 625353050 347285624 /nfs/dbraw/zinc/28/56/24/347285624.db2.gz QPRPJGIKPATILJ-UHFFFAOYSA-N 0 0 193.193 0.937 10 0 ACAERN c1nc2c([nH]1)CN([C@@H]1CCOC1)CC2 625435448 347286568 /nfs/dbraw/zinc/28/65/68/347286568.db2.gz QUTVLXPMYYCCSZ-MRVPVSSYSA-N 0 0 193.250 0.557 10 0 ACAERN c1nc2c([nH]1)CN([C@H]1CCOC1)CC2 625435449 347286711 /nfs/dbraw/zinc/28/67/11/347286711.db2.gz QUTVLXPMYYCCSZ-QMMMGPOBSA-N 0 0 193.250 0.557 10 0 ACAERN CCNC(=O)N1CC2(CCCO2)C1 625430897 347286762 /nfs/dbraw/zinc/28/67/62/347286762.db2.gz ZFKQNQWPMSSIQQ-UHFFFAOYSA-N 0 0 184.239 0.581 10 0 ACAERN CCN1CCOC[C@H]1c1ncno1 625419315 347286829 /nfs/dbraw/zinc/28/68/29/347286829.db2.gz HTHRQRZITWHXIY-ZETCQYMHSA-N 0 0 183.211 0.463 10 0 ACAERN C[C@H]1C[C@@H]1C[N@H+](C)Cc1n[n-]c(=O)o1 625483451 347287245 /nfs/dbraw/zinc/28/72/45/347287245.db2.gz IQIIPJHKNLSKMT-NKWVEPMBSA-N 0 0 197.238 0.863 10 0 ACAERN C[C@@H]1C[C@H]1C[N@H+](C)Cc1n[n-]c(=O)o1 625483453 347287300 /nfs/dbraw/zinc/28/73/00/347287300.db2.gz IQIIPJHKNLSKMT-RQJHMYQMSA-N 0 0 197.238 0.863 10 0 ACAERN C[C@H]1C[C@H]1C[N@H+](C)Cc1n[n-]c(=O)o1 625483450 347287385 /nfs/dbraw/zinc/28/73/85/347287385.db2.gz IQIIPJHKNLSKMT-BQBZGAKWSA-N 0 0 197.238 0.863 10 0 ACAERN C[C@@H]1C[C@@H]1C[N@H+](C)Cc1n[n-]c(=O)o1 625483452 347287432 /nfs/dbraw/zinc/28/74/32/347287432.db2.gz IQIIPJHKNLSKMT-RNFRBKRXSA-N 0 0 197.238 0.863 10 0 ACAERN CC1(CNC(=O)C23CC(C2)C3)COC1 625535635 347287456 /nfs/dbraw/zinc/28/74/56/347287456.db2.gz UHQSPJBMYCLGEF-UHFFFAOYSA-N 0 0 195.262 0.939 10 0 ACAERN CC(=O)N1CCO[C@@H](CCF)C1 625551592 347287466 /nfs/dbraw/zinc/28/74/66/347287466.db2.gz GPIKUJUTMMNVFG-QMMMGPOBSA-N 0 0 175.203 0.593 10 0 ACAERN CCC(=O)N1CCO[C@@H](CCF)C1 625551018 347287552 /nfs/dbraw/zinc/28/75/52/347287552.db2.gz BWVMWKJFXAMMJI-QMMMGPOBSA-N 0 0 189.230 0.983 10 0 ACAERN O=C(NCc1ncc[nH]1)C12CC(C1)C2 625488706 347287668 /nfs/dbraw/zinc/28/76/68/347287668.db2.gz IARGYQSIIONCPK-UHFFFAOYSA-N 0 0 191.234 0.826 10 0 ACAERN CCC(=O)N1CCO[C@H](CCF)C1 625551017 347287819 /nfs/dbraw/zinc/28/78/19/347287819.db2.gz BWVMWKJFXAMMJI-MRVPVSSYSA-N 0 0 189.230 0.983 10 0 ACAERN CC(=O)N1CCO[C@H](CCF)C1 625551588 347287867 /nfs/dbraw/zinc/28/78/67/347287867.db2.gz GPIKUJUTMMNVFG-MRVPVSSYSA-N 0 0 175.203 0.593 10 0 ACAERN C/C=C\CNS(=O)(=O)C1CC1 625559271 347288067 /nfs/dbraw/zinc/28/80/67/347288067.db2.gz WTGKSUSHSBENDF-IHWYPQMZSA-N 0 0 175.253 0.644 10 0 ACAERN C/C=C/CNS(=O)(=O)CCOC 625556763 347288117 /nfs/dbraw/zinc/28/81/17/347288117.db2.gz CBBUITTZQUGJPW-ONEGZZNKSA-N 0 0 193.268 0.128 10 0 ACAERN C/C=C\CNS(=O)(=O)NC1CC1 625555988 347288129 /nfs/dbraw/zinc/28/81/29/347288129.db2.gz AWYWLMFAZXIHIX-IHWYPQMZSA-N 0 0 190.268 0.149 10 0 ACAERN C/C=C/CNS(=O)(=O)N1CCC1 625557484 347288215 /nfs/dbraw/zinc/28/82/15/347288215.db2.gz MKEMYELXDJABRV-NSCUHMNNSA-N 0 0 190.268 0.103 10 0 ACAERN C/C=C/CNS(=O)(=O)C1CC1 625559272 347288221 /nfs/dbraw/zinc/28/82/21/347288221.db2.gz WTGKSUSHSBENDF-NSCUHMNNSA-N 0 0 175.253 0.644 10 0 ACAERN C/C=C\CNS(=O)(=O)N1CCC1 625557480 347288225 /nfs/dbraw/zinc/28/82/25/347288225.db2.gz MKEMYELXDJABRV-IHWYPQMZSA-N 0 0 190.268 0.103 10 0 ACAERN C/C=C\CNS(=O)(=O)NCC 625558136 347288251 /nfs/dbraw/zinc/28/82/51/347288251.db2.gz MCHGTABLJQUPNQ-HYXAFXHYSA-N 0 0 178.257 0.006 10 0 ACAERN C/C=C/CNS(=O)(=O)NC(C)C 625559223 347288284 /nfs/dbraw/zinc/28/82/84/347288284.db2.gz VSKAJXTVGKPWMY-SNAWJCMRSA-N 0 0 192.284 0.395 10 0 ACAERN C/C=C\CNS(=O)(=O)CCOC 625556757 347288295 /nfs/dbraw/zinc/28/82/95/347288295.db2.gz CBBUITTZQUGJPW-ARJAWSKDSA-N 0 0 193.268 0.128 10 0 ACAERN CCC(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 625590552 347288310 /nfs/dbraw/zinc/28/83/10/347288310.db2.gz HTKJJHIATQXLHA-KNVOCYPGSA-N 0 0 184.239 0.119 10 0 ACAERN C/C=C/CNS(=O)(=O)NC1CC1 625555992 347288351 /nfs/dbraw/zinc/28/83/51/347288351.db2.gz AWYWLMFAZXIHIX-NSCUHMNNSA-N 0 0 190.268 0.149 10 0 ACAERN CN(C)C(=O)N[C@@H]1CO[C@H](C2CC2)C1 625580494 347288366 /nfs/dbraw/zinc/28/83/66/347288366.db2.gz ODACYPXGKTZIKT-IUCAKERBSA-N 0 0 198.266 0.825 10 0 ACAERN C/C=C/CNS(=O)(=O)N(C)CC 625558574 347288387 /nfs/dbraw/zinc/28/83/87/347288387.db2.gz PJKWMKZXOWGURQ-GQCTYLIASA-N 0 0 192.284 0.349 10 0 ACAERN CN(C)C(=O)N[C@@H]1CO[C@@H](C2CC2)C1 625580492 347288392 /nfs/dbraw/zinc/28/83/92/347288392.db2.gz ODACYPXGKTZIKT-DTWKUNHWSA-N 0 0 198.266 0.825 10 0 ACAERN C/C=C/CNS(=O)(=O)NCC 625558135 347288397 /nfs/dbraw/zinc/28/83/97/347288397.db2.gz MCHGTABLJQUPNQ-HWKANZROSA-N 0 0 178.257 0.006 10 0 ACAERN C/C=C\CNS(=O)(=O)NCCC 625557475 347288424 /nfs/dbraw/zinc/28/84/24/347288424.db2.gz MGBBUIOTGBUZJG-HYXAFXHYSA-N 0 0 192.284 0.397 10 0 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628519804 347322574 /nfs/dbraw/zinc/32/25/74/347322574.db2.gz CZXQGTANFIOKIZ-XWJSGITJSA-N 0 0 195.262 0.890 10 0 ACAERN CC1(O)CC(C(=O)N2C[C@H]3C[C@H]3C2)C1 628519459 347322590 /nfs/dbraw/zinc/32/25/90/347322590.db2.gz XLNBFAYTXXAXTK-REMFIFCHSA-N 0 0 195.262 0.626 10 0 ACAERN O=C([C@@H]1[C@H]2COC[C@H]21)N1C[C@H]2C[C@H]2C1 628520395 347322703 /nfs/dbraw/zinc/32/27/03/347322703.db2.gz OOVQUERNNIMSPN-ZLYVCXLSSA-N 0 0 193.246 0.357 10 0 ACAERN CNC(=O)CC(=O)NCC1CC=CC1 628542663 347322716 /nfs/dbraw/zinc/32/27/16/347322716.db2.gz PEWGRDVZUSYBAL-UHFFFAOYSA-N 0 0 196.250 0.205 10 0 ACAERN NC(=O)[C@H]1C[C@H](NC(=O)C2CCC2)C1 628783115 347322973 /nfs/dbraw/zinc/32/29/73/347322973.db2.gz HXJNFLCLNCLUMN-ZKCHVHJHSA-N 0 0 196.250 0.167 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H]1C[C@H](C(N)=O)C1 628777063 347322982 /nfs/dbraw/zinc/32/29/82/347322982.db2.gz XRZISICCUZKXLI-XAMCCFCMSA-N 0 0 196.250 0.023 10 0 ACAERN CCCCC(=O)N[C@H]1C[C@H](C(N)=O)C1 628782218 347323048 /nfs/dbraw/zinc/32/30/48/347323048.db2.gz 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/nfs/dbraw/zinc/32/38/47/347323847.db2.gz YJUUPTIGFKGBDT-UHFFFAOYSA-N 0 0 185.223 0.024 10 0 ACAERN COCC(=O)N(C1CC1)C1CC1 628818218 347323869 /nfs/dbraw/zinc/32/38/69/347323869.db2.gz HPSKGMASOLZVBL-UHFFFAOYSA-N 0 0 169.224 0.786 10 0 ACAERN CO[C@@H](C)C(=O)N1CC2(CCCO2)C1 628788163 347323898 /nfs/dbraw/zinc/32/38/98/347323898.db2.gz MJTZFCSULMHWGE-QMMMGPOBSA-N 0 0 199.250 0.413 10 0 ACAERN CO[C@H](C)C(=O)N1CC2(CCCO2)C1 628788160 347323931 /nfs/dbraw/zinc/32/39/31/347323931.db2.gz MJTZFCSULMHWGE-MRVPVSSYSA-N 0 0 199.250 0.413 10 0 ACAERN CC(C)(O)C(=O)N1CC2(CCCO2)C1 628790328 347323935 /nfs/dbraw/zinc/32/39/35/347323935.db2.gz NPYBMZFRRWYXEN-UHFFFAOYSA-N 0 0 199.250 0.149 10 0 ACAERN CCOCC(=O)N1CC2(CCCO2)C1 628783638 347324024 /nfs/dbraw/zinc/32/40/24/347324024.db2.gz IRWOCCIAEKWHGQ-UHFFFAOYSA-N 0 0 199.250 0.414 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N[C@H]1C[C@H](C(N)=O)C1 628783694 347324035 /nfs/dbraw/zinc/32/40/35/347324035.db2.gz XRZISICCUZKXLI-DKXJUACHSA-N 0 0 196.250 0.023 10 0 ACAERN 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347325071 /nfs/dbraw/zinc/32/50/71/347325071.db2.gz NRXDOBGQVRPKRO-QMMMGPOBSA-N 0 0 197.234 0.261 10 0 ACAERN CC[C@@H](C)C(=O)N[C@@H]1COCCC1=O 628870161 347325074 /nfs/dbraw/zinc/32/50/74/347325074.db2.gz DLPVOLWXWKKXIO-HTQZYQBOSA-N 0 0 199.250 0.507 10 0 ACAERN CCCCC(=O)N[C@@H]1COCCC1=O 628870969 347325091 /nfs/dbraw/zinc/32/50/91/347325091.db2.gz WACJUDOQNHIEDV-MRVPVSSYSA-N 0 0 199.250 0.651 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1COCCC1=O 628876925 347325097 /nfs/dbraw/zinc/32/50/97/347325097.db2.gz GSLYPFJEXBAHQP-CSMHCCOUSA-N 0 0 197.234 0.117 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@H]1COCCC1=O 628874447 347325103 /nfs/dbraw/zinc/32/51/03/347325103.db2.gz GSLYPFJEXBAHQP-PRJMDXOYSA-N 0 0 197.234 0.117 10 0 ACAERN CC(C)(C)C(=O)N[C@H]1COCCC1=O 628869435 347325111 /nfs/dbraw/zinc/32/51/11/347325111.db2.gz ITUOLRWCVHSBDD-ZETCQYMHSA-N 0 0 199.250 0.507 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N[C@@H]1COCCC1=O 628874446 347325121 /nfs/dbraw/zinc/32/51/21/347325121.db2.gz GSLYPFJEXBAHQP-BWZBUEFSSA-N 0 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/nfs/dbraw/zinc/32/54/22/347325422.db2.gz GSLYPFJEXBAHQP-FXQIFTODSA-N 0 0 197.234 0.117 10 0 ACAERN C/C=C/CNC(=O)c1coc(OC)n1 629030765 347325440 /nfs/dbraw/zinc/32/54/40/347325440.db2.gz HKWJQTHVWKJBID-ONEGZZNKSA-N 0 0 196.206 0.989 10 0 ACAERN C/C=C\CNC(=O)[C@H](O)C1CCC1 629031165 347325475 /nfs/dbraw/zinc/32/54/75/347325475.db2.gz AJSPXXQKGNLIOB-PKRMOACSSA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C/CNC(=O)[C@H](O)C1CCC1 629031162 347325480 /nfs/dbraw/zinc/32/54/80/347325480.db2.gz AJSPXXQKGNLIOB-GKQMSVHHSA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C/CNC(=O)[C@@H]1[C@H]2COC[C@H]21 629030591 347325512 /nfs/dbraw/zinc/32/55/12/347325512.db2.gz CIZTVFXKSKYOEK-UWLLFCBRSA-N 0 0 181.235 0.571 10 0 ACAERN CC1(C(=O)CNC(=O)CO)CCCC1 629002077 347325552 /nfs/dbraw/zinc/32/55/52/347325552.db2.gz KMCOKEZWWWHIJW-UHFFFAOYSA-N 0 0 199.250 0.244 10 0 ACAERN C/C=C\CNC(=O)[C@@H](O)C1CCC1 629031166 347325558 /nfs/dbraw/zinc/32/55/58/347325558.db2.gz AJSPXXQKGNLIOB-XADBCAIWSA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C\CNC(=O)c1coc(OC)n1 629030764 347325630 /nfs/dbraw/zinc/32/56/30/347325630.db2.gz HKWJQTHVWKJBID-ARJAWSKDSA-N 0 0 196.206 0.989 10 0 ACAERN C/C=C/CNC(=O)[C@@H](COC)OC 629031552 347326044 /nfs/dbraw/zinc/32/60/44/347326044.db2.gz RAWQLAVZEZSMDT-WTSVBCDHSA-N 0 0 187.239 0.340 10 0 ACAERN C/C=C/CNC(=O)COCC(F)F 629031897 347326072 /nfs/dbraw/zinc/32/60/72/347326072.db2.gz VEDOCDQJIZBMGU-NSCUHMNNSA-N 0 0 193.193 0.960 10 0 ACAERN C/C=C/CNC(=O)C1(OC)CC1 629031567 347326080 /nfs/dbraw/zinc/32/60/80/347326080.db2.gz RQTCRYBBXYCSFY-ONEGZZNKSA-N 0 0 169.224 0.858 10 0 ACAERN C/C=C\CNC(=O)Cn1cncc1C 629031679 347326140 /nfs/dbraw/zinc/32/61/40/347326140.db2.gz RWBPKVOYMYDXIO-ARJAWSKDSA-N 0 0 193.250 0.884 10 0 ACAERN C/C=C\CNC(=O)C1CC(C)(O)C1 629031437 347326143 /nfs/dbraw/zinc/32/61/43/347326143.db2.gz DCGVGWSZAIXSPU-ARJAWSKDSA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C\CNC(=O)Cc1nnc(C)[nH]1 629031616 347326153 /nfs/dbraw/zinc/32/61/53/347326153.db2.gz FTTCBLGNXFKMMY-ARJAWSKDSA-N 0 0 194.238 0.348 10 0 ACAERN C/C=C\CNC(=O)C[C@@H](C)NC(N)=O 629031533 347326176 /nfs/dbraw/zinc/32/61/76/347326176.db2.gz QSPBKOZGYOEDOC-KFOINNEUSA-N 0 0 199.254 0.126 10 0 ACAERN C/C=C/CNC(=O)C[C@@H](C)NC(N)=O 629031534 347326186 /nfs/dbraw/zinc/32/61/86/347326186.db2.gz QSPBKOZGYOEDOC-KGGZQZJCSA-N 0 0 199.254 0.126 10 0 ACAERN C/C=C/CNC(=O)Cc1ccn(C)n1 629031757 347326193 /nfs/dbraw/zinc/32/61/93/347326193.db2.gz ULDIIZFMZMMCEO-ONEGZZNKSA-N 0 0 193.250 0.655 10 0 ACAERN C/C=C\CNC(=O)Cn1ccnc1 629032269 347326728 /nfs/dbraw/zinc/32/67/28/347326728.db2.gz KULOETGWWNQUOV-IHWYPQMZSA-N 0 0 179.223 0.575 10 0 ACAERN C/C=C\CNC(=O)c1ncc[nH]1 629032034 347326856 /nfs/dbraw/zinc/32/68/56/347326856.db2.gz JKTASIUYRKJMJP-IHWYPQMZSA-N 0 0 165.196 0.716 10 0 ACAERN C/C=C/CNC(=O)Cn1ccnc1 629032280 347326873 /nfs/dbraw/zinc/32/68/73/347326873.db2.gz KULOETGWWNQUOV-NSCUHMNNSA-N 0 0 179.223 0.575 10 0 ACAERN C/C=C/CNC(=O)Cc1cnnn1C 629032517 347326893 /nfs/dbraw/zinc/32/68/93/347326893.db2.gz NBVQYGISZNJAIV-ONEGZZNKSA-N 0 0 194.238 0.050 10 0 ACAERN C/C=C/CNC(=O)c1ncn(C)n1 629032764 347326962 /nfs/dbraw/zinc/32/69/62/347326962.db2.gz PJRGYUDIOWCEHW-ONEGZZNKSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C/CNC(=O)c1cncn1C 629032564 347326966 /nfs/dbraw/zinc/32/69/66/347326966.db2.gz FIDILMBSPGDQBW-ONEGZZNKSA-N 0 0 179.223 0.726 10 0 ACAERN C/C=C\CNC(=O)Cc1cncnc1 629032585 347326967 /nfs/dbraw/zinc/32/69/67/347326967.db2.gz FMKIWVPMTDGLPT-IHWYPQMZSA-N 0 0 191.234 0.711 10 0 ACAERN C/C=C\CNC(=O)c1ncn(C)n1 629032763 347326968 /nfs/dbraw/zinc/32/69/68/347326968.db2.gz PJRGYUDIOWCEHW-ARJAWSKDSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C/CNC(=O)c1ncc[nH]1 629032035 347326990 /nfs/dbraw/zinc/32/69/90/347326990.db2.gz JKTASIUYRKJMJP-NSCUHMNNSA-N 0 0 165.196 0.716 10 0 ACAERN C/C=C\CNC(=O)c1cncn1C 629032555 347326998 /nfs/dbraw/zinc/32/69/98/347326998.db2.gz FIDILMBSPGDQBW-ARJAWSKDSA-N 0 0 179.223 0.726 10 0 ACAERN C/C=C/CNC(=O)Cc1cncnc1 629032588 347327025 /nfs/dbraw/zinc/32/70/25/347327025.db2.gz FMKIWVPMTDGLPT-NSCUHMNNSA-N 0 0 191.234 0.711 10 0 ACAERN C/C=C\CNC(=O)Cc1cnnn1C 629032516 347327027 /nfs/dbraw/zinc/32/70/27/347327027.db2.gz NBVQYGISZNJAIV-ARJAWSKDSA-N 0 0 194.238 0.050 10 0 ACAERN C/C=C\CNC(=O)[C@@H](O)C1CC1 629033204 347327240 /nfs/dbraw/zinc/32/72/40/347327240.db2.gz LBMISPUFQZMDNF-KZUAUGPASA-N 0 0 169.224 0.450 10 0 ACAERN C/C=C/CNC(=O)C[C@H](O)CC 629032918 347327249 /nfs/dbraw/zinc/32/72/49/347327249.db2.gz QIVQHRMZCOSAKJ-RYEJSQLPSA-N 0 0 171.240 0.840 10 0 ACAERN C/C=C/CNC(=O)c1cnnn1CC 629033489 347327303 /nfs/dbraw/zinc/32/73/03/347327303.db2.gz VZJXOYIBYIJQGW-HWKANZROSA-N 0 0 194.238 0.604 10 0 ACAERN C/C=C/CNC(=O)Cn1ccnc1C 629033423 347327309 /nfs/dbraw/zinc/32/73/09/347327309.db2.gz UYLCUQPXIJSEQM-ONEGZZNKSA-N 0 0 193.250 0.884 10 0 ACAERN C/C=C/CNC(=O)[C@@H]1CC[C@@H]1C(N)=O 629033136 347327348 /nfs/dbraw/zinc/32/73/48/347327348.db2.gz SLZCJQZUGXRBPC-RIAPOHOLSA-N 0 0 196.250 0.190 10 0 ACAERN C/C=C\CNC(=O)Cn1ccnc1C 629033421 347327353 /nfs/dbraw/zinc/32/73/53/347327353.db2.gz UYLCUQPXIJSEQM-ARJAWSKDSA-N 0 0 193.250 0.884 10 0 ACAERN C/C=C/CNC(=O)[C@H](O)C1CC1 629033216 347327370 /nfs/dbraw/zinc/32/73/70/347327370.db2.gz LBMISPUFQZMDNF-UFUPEUMYSA-N 0 0 169.224 0.450 10 0 ACAERN C/C=C/CNC(=O)[C@@H]1CC[C@H]1C(N)=O 629033137 347327398 /nfs/dbraw/zinc/32/73/98/347327398.db2.gz SLZCJQZUGXRBPC-YEMZYZDBSA-N 0 0 196.250 0.190 10 0 ACAERN C/C=C/CNC(=O)Cn1ccc(C)n1 629033412 347327429 /nfs/dbraw/zinc/32/74/29/347327429.db2.gz UXJCSDBISWBZRP-ONEGZZNKSA-N 0 0 193.250 0.884 10 0 ACAERN C/C=C\CNC(=O)c1cnnn1CC 629033490 347327446 /nfs/dbraw/zinc/32/74/46/347327446.db2.gz VZJXOYIBYIJQGW-HYXAFXHYSA-N 0 0 194.238 0.604 10 0 ACAERN C/C=C\CNC(=O)C[C@@H](O)CC 629032916 347327486 /nfs/dbraw/zinc/32/74/86/347327486.db2.gz QIVQHRMZCOSAKJ-NHLYECAPSA-N 0 0 171.240 0.840 10 0 ACAERN C/C=C\CNC(=O)[C@@H]1CC[C@@H]1C(N)=O 629033134 347327507 /nfs/dbraw/zinc/32/75/07/347327507.db2.gz SLZCJQZUGXRBPC-HZHJCBGQSA-N 0 0 196.250 0.190 10 0 ACAERN C/C=C/CNC(=O)[C@@H](O)C1CC1 629033215 347327512 /nfs/dbraw/zinc/32/75/12/347327512.db2.gz LBMISPUFQZMDNF-SGJFDWMWSA-N 0 0 169.224 0.450 10 0 ACAERN C/C=C\CNC(=O)Cn1ccc(C)n1 629033411 347327532 /nfs/dbraw/zinc/32/75/32/347327532.db2.gz UXJCSDBISWBZRP-ARJAWSKDSA-N 0 0 193.250 0.884 10 0 ACAERN C/C=C/CNC(=O)C[C@@H](O)CC 629032919 347327537 /nfs/dbraw/zinc/32/75/37/347327537.db2.gz QIVQHRMZCOSAKJ-WGAJWPLOSA-N 0 0 171.240 0.840 10 0 ACAERN C/C=C\CNC(=O)[C@@H]1CC[C@H]1C(N)=O 629033135 347327567 /nfs/dbraw/zinc/32/75/67/347327567.db2.gz SLZCJQZUGXRBPC-OUZXLXBKSA-N 0 0 196.250 0.190 10 0 ACAERN C/C=C/CNC(=O)Cc1[nH]cnc1C 629033272 347327592 /nfs/dbraw/zinc/32/75/92/347327592.db2.gz MFFSTDDLCLGKCO-ONEGZZNKSA-N 0 0 193.250 0.953 10 0 ACAERN C/C=C\CNC(=O)[C@H](O)C1CC1 629033217 347327631 /nfs/dbraw/zinc/32/76/31/347327631.db2.gz LBMISPUFQZMDNF-YAJNLLPGSA-N 0 0 169.224 0.450 10 0 ACAERN C/C=C\CNC(=O)Cc1[nH]cnc1C 629033271 347327705 /nfs/dbraw/zinc/32/77/05/347327705.db2.gz MFFSTDDLCLGKCO-ARJAWSKDSA-N 0 0 193.250 0.953 10 0 ACAERN C/C=C\CNC(=O)C[C@H](O)CC 629032917 347327727 /nfs/dbraw/zinc/32/77/27/347327727.db2.gz QIVQHRMZCOSAKJ-QIUOEGRZSA-N 0 0 171.240 0.840 10 0 ACAERN C/C=C\CNC(=O)CC(C)(C)O 629034364 347327951 /nfs/dbraw/zinc/32/79/51/347327951.db2.gz UTBFSEPZLJWFKF-PLNGDYQASA-N 0 0 171.240 0.840 10 0 ACAERN C/C=C\CNC(=O)c1noc(CC)n1 629034039 347327962 /nfs/dbraw/zinc/32/79/62/347327962.db2.gz GNPDFTSEULPKAN-HYXAFXHYSA-N 0 0 195.222 0.938 10 0 ACAERN C/C=C\CNC(=O)[C@](C)(O)C1CC1 629033679 347327971 /nfs/dbraw/zinc/32/79/71/347327971.db2.gz ONHVEMXBQWLXLY-UMBAGQNISA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C/CNC(=O)c1cn(C)nn1 629033885 347327994 /nfs/dbraw/zinc/32/79/94/347327994.db2.gz PAOXXGMSNVSWGB-ONEGZZNKSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C/CNC(=O)CC(C)(C)O 629034365 347327998 /nfs/dbraw/zinc/32/79/98/347327998.db2.gz UTBFSEPZLJWFKF-SNAWJCMRSA-N 0 0 171.240 0.840 10 0 ACAERN C/C=C\CNC(=O)CCCC(=O)NC 629033920 347328030 /nfs/dbraw/zinc/32/80/30/347328030.db2.gz FWGOSRSZNYBFMJ-ARJAWSKDSA-N 0 0 198.266 0.595 10 0 ACAERN C/C=C\CNC(=O)c1cn(C)nn1 629033884 347328042 /nfs/dbraw/zinc/32/80/42/347328042.db2.gz PAOXXGMSNVSWGB-ARJAWSKDSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C/CNC(=O)c1noc(CC)n1 629034038 347328074 /nfs/dbraw/zinc/32/80/74/347328074.db2.gz GNPDFTSEULPKAN-HWKANZROSA-N 0 0 195.222 0.938 10 0 ACAERN C/C=C\CNC(=O)[C@@](C)(O)C1CC1 629033682 347328102 /nfs/dbraw/zinc/32/81/02/347328102.db2.gz ONHVEMXBQWLXLY-XOULXFPDSA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C/CNC(=O)[C@](C)(O)C1CC1 629033677 347328109 /nfs/dbraw/zinc/32/81/09/347328109.db2.gz ONHVEMXBQWLXLY-HMDXOVGESA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C/CNC(=O)CCCC(=O)NC 629033932 347328159 /nfs/dbraw/zinc/32/81/59/347328159.db2.gz FWGOSRSZNYBFMJ-ONEGZZNKSA-N 0 0 198.266 0.595 10 0 ACAERN C/C=C/CNC(=O)[C@@](C)(O)C1CC1 629033675 347328203 /nfs/dbraw/zinc/32/82/03/347328203.db2.gz ONHVEMXBQWLXLY-FSIBCCDJSA-N 0 0 183.251 0.840 10 0 ACAERN C/C=C/CNC(=O)c1cnnn1C 629034223 347328262 /nfs/dbraw/zinc/32/82/62/347328262.db2.gz STEURJFVTAVAKS-ONEGZZNKSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C\CNC(=O)c1cnnn1C 629034221 347328284 /nfs/dbraw/zinc/32/82/84/347328284.db2.gz STEURJFVTAVAKS-ARJAWSKDSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C/CNC(=O)[C@@H](C)CC(N)=O 629034753 347328728 /nfs/dbraw/zinc/32/87/28/347328728.db2.gz XRMRIDMMOUBDLH-SDLBARTOSA-N 0 0 184.239 0.190 10 0 ACAERN C/C=C/CNC(=O)CC(=O)NCC 629034574 347328733 /nfs/dbraw/zinc/32/87/33/347328733.db2.gz LICONCCNUCKFTQ-HWKANZROSA-N 0 0 184.239 0.205 10 0 ACAERN C/C=C\CNC(=O)c1nc(C)no1 629034666 347328742 /nfs/dbraw/zinc/32/87/42/347328742.db2.gz XEQRYEOMRVRRON-ARJAWSKDSA-N 0 0 181.195 0.684 10 0 ACAERN C/C=C\CNC(=O)[C@@H](O)C(C)C 629034905 347328747 /nfs/dbraw/zinc/32/87/47/347328747.db2.gz ZGAVTAKBCBCJOG-LGYSABEFSA-N 0 0 171.240 0.696 10 0 ACAERN C/C=C/CNC(=O)c1nc(C)no1 629034667 347328755 /nfs/dbraw/zinc/32/87/55/347328755.db2.gz XEQRYEOMRVRRON-ONEGZZNKSA-N 0 0 181.195 0.684 10 0 ACAERN C/C=C\CNC(=O)CCn1ccnn1 629034650 347328816 /nfs/dbraw/zinc/32/88/16/347328816.db2.gz MHSPGPCGBRXREH-IHWYPQMZSA-N 0 0 194.238 0.361 10 0 ACAERN C/C=C\CNC(=O)CC(=O)NCC 629034575 347328822 /nfs/dbraw/zinc/32/88/22/347328822.db2.gz LICONCCNUCKFTQ-HYXAFXHYSA-N 0 0 184.239 0.205 10 0 ACAERN C/C=C/CNC(=O)COC(F)F 629034635 347328844 /nfs/dbraw/zinc/32/88/44/347328844.db2.gz WTCNMKNOPRCINH-NSCUHMNNSA-N 0 0 179.166 0.918 10 0 ACAERN C/C=C\CNC(=O)[C@H]1CCN(C)C1=O 629034495 347328869 /nfs/dbraw/zinc/32/88/69/347328869.db2.gz KOJVPEUVFYNPPC-TUUFMJSCSA-N 0 0 196.250 0.157 10 0 ACAERN C/C=C/CNC(=O)[C@@H]1CCN(C)C1=O 629034494 347328905 /nfs/dbraw/zinc/32/89/05/347328905.db2.gz KOJVPEUVFYNPPC-RTMURIBGSA-N 0 0 196.250 0.157 10 0 ACAERN C/C=C\CNC(=O)C(C)(C)C(N)=O 629034638 347328907 /nfs/dbraw/zinc/32/89/07/347328907.db2.gz WTYKQXGRIQCSAH-PLNGDYQASA-N 0 0 184.239 0.190 10 0 ACAERN C/C=C/CNC(=O)CCn1ccnn1 629034651 347328914 /nfs/dbraw/zinc/32/89/14/347328914.db2.gz MHSPGPCGBRXREH-NSCUHMNNSA-N 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347336551 /nfs/dbraw/zinc/33/65/51/347336551.db2.gz UTPGUKCPDKENEQ-RNFRBKRXSA-N 0 0 194.238 0.431 10 0 ACAERN C[C@H]1C[C@@H]1Cn1c(=O)ncn1C 629177707 347336554 /nfs/dbraw/zinc/33/65/54/347336554.db2.gz NFZOBNNWZJJFOO-NKWVEPMBSA-N 0 0 167.212 0.238 10 0 ACAERN Cc1nc(Cn2ccnn2)c(C)o1 629180893 347336603 /nfs/dbraw/zinc/33/66/03/347336603.db2.gz SOOLZXMKOMWYGM-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN COc1ccc(=O)n(C[C@H]2C[C@@H]2C)n1 629175773 347336627 /nfs/dbraw/zinc/33/66/27/347336627.db2.gz QNZSGBMUPHCINQ-JGVFFNPUSA-N 0 0 194.234 0.908 10 0 ACAERN C[C@@H]1C[C@H]1Cn1nnn(C2CC2)c1=O 629181263 347336634 /nfs/dbraw/zinc/33/66/34/347336634.db2.gz UTPGUKCPDKENEQ-RQJHMYQMSA-N 0 0 194.238 0.431 10 0 ACAERN CO[C@@H](CS(C)(=O)=O)C1CC1 629180255 347336653 /nfs/dbraw/zinc/33/66/53/347336653.db2.gz AIOAANAZPCQWMP-ZETCQYMHSA-N 0 0 178.253 0.456 10 0 ACAERN COc1ccc(=O)n(C[C@@H]2C[C@@H]2C)n1 629175777 347336658 /nfs/dbraw/zinc/33/66/58/347336658.db2.gz QNZSGBMUPHCINQ-YUMQZZPRSA-N 0 0 194.234 0.908 10 0 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/nfs/dbraw/zinc/33/74/54/347337454.db2.gz QPIDPGAKYRBZNF-IYSWYEEDSA-N 0 0 168.196 0.801 10 0 ACAERN COc1cc(NCC[C@@H](C)O)[nH]n1 629209870 347337720 /nfs/dbraw/zinc/33/77/20/347337720.db2.gz COPGWYZQYBMZPD-ZCFIWIBFSA-N 0 0 185.227 0.601 10 0 ACAERN COc1cc(NCCC(C)(C)O)[nH]n1 629205663 347337804 /nfs/dbraw/zinc/33/78/04/347337804.db2.gz QPHDGWITKOUGQF-UHFFFAOYSA-N 0 0 199.254 0.991 10 0 ACAERN CC(F)(F)CC(=O)NCC1COC1 629202577 347337809 /nfs/dbraw/zinc/33/78/09/347337809.db2.gz BGJGWHHYLMIQIE-UHFFFAOYSA-N 0 0 193.193 0.794 10 0 ACAERN COc1cc(NCC[C@H](C)O)[nH]n1 629209869 347337984 /nfs/dbraw/zinc/33/79/84/347337984.db2.gz COPGWYZQYBMZPD-LURJTMIESA-N 0 0 185.227 0.601 10 0 ACAERN O=C(NCC1COC1)C1=CCCC1 629202478 347337860 /nfs/dbraw/zinc/33/78/60/347337860.db2.gz HZMIHCKFHKYGMH-UHFFFAOYSA-N 0 0 181.235 0.859 10 0 ACAERN CCCC(=O)N[C@H]1CCOC[C@H]1O 629216785 347337876 /nfs/dbraw/zinc/33/78/76/347337876.db2.gz LFNDQYTYVGYNGQ-JGVFFNPUSA-N 0 0 187.239 0.053 10 0 ACAERN O=C(NCC1COC1)c1cc(F)c[nH]1 629202936 347338029 /nfs/dbraw/zinc/33/80/29/347338029.db2.gz OACPWXXQNZIOPQ-UHFFFAOYSA-N 0 0 198.197 0.530 10 0 ACAERN COc1cc(NC[C@@H](C)CO)[nH]n1 629205637 347338060 /nfs/dbraw/zinc/33/80/60/347338060.db2.gz PVGIFPMTTUUPTO-ZCFIWIBFSA-N 0 0 185.227 0.459 10 0 ACAERN COc1cc(NC[C@H](C)CO)[nH]n1 629205636 347338065 /nfs/dbraw/zinc/33/80/65/347338065.db2.gz PVGIFPMTTUUPTO-LURJTMIESA-N 0 0 185.227 0.459 10 0 ACAERN CCCC(=O)N[C@@H]1CCOC[C@@H]1O 629216786 347338096 /nfs/dbraw/zinc/33/80/96/347338096.db2.gz LFNDQYTYVGYNGQ-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN CC(C)C(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 629214094 347338121 /nfs/dbraw/zinc/33/81/21/347338121.db2.gz BRWNMXKYIMNVBV-OCAPTIKFSA-N 0 0 198.266 0.365 10 0 ACAERN O=C(CC1CC1)N[C@@H]1CCOC[C@@H]1O 629222993 347338478 /nfs/dbraw/zinc/33/84/78/347338478.db2.gz HFXUHEXQRAMOAA-BDAKNGLRSA-N 0 0 199.250 0.053 10 0 ACAERN CCCC(=O)N[C@H]1CCOC[C@@H]1O 629216787 347338483 /nfs/dbraw/zinc/33/84/83/347338483.db2.gz LFNDQYTYVGYNGQ-YUMQZZPRSA-N 0 0 187.239 0.053 10 0 ACAERN O=C(N[C@H]1CCOC[C@@H]1O)C1CCC1 629218641 347338502 /nfs/dbraw/zinc/33/85/02/347338502.db2.gz RMKSTGQEODLLLB-IUCAKERBSA-N 0 0 199.250 0.053 10 0 ACAERN CN(C(=O)C1CC1)[C@H]1C[C@@H](C(N)=O)C1 629217691 347338504 /nfs/dbraw/zinc/33/85/04/347338504.db2.gz KDQYZMOMLVGNKI-OCAPTIKFSA-N 0 0 196.250 0.119 10 0 ACAERN O=C(N[C@H]1CCOC[C@H]1O)C1CCC1 629218640 347338583 /nfs/dbraw/zinc/33/85/83/347338583.db2.gz RMKSTGQEODLLLB-DTWKUNHWSA-N 0 0 199.250 0.053 10 0 ACAERN O=C1NCC[C@H]1NCc1ccns1 629251171 347338591 /nfs/dbraw/zinc/33/85/91/347338591.db2.gz KICNPLCCIVYDBY-SSDOTTSWSA-N 0 0 197.263 0.121 10 0 ACAERN CCCC(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 629218257 347338607 /nfs/dbraw/zinc/33/86/07/347338607.db2.gz ZCMMHUDWMJMCBS-OCAPTIKFSA-N 0 0 198.266 0.509 10 0 ACAERN CC1(C(=O)N[C@H]2CCOC[C@H]2O)CC1 629234538 347338620 /nfs/dbraw/zinc/33/86/20/347338620.db2.gz LSKRBOWUHRKWTM-JGVFFNPUSA-N 0 0 199.250 0.053 10 0 ACAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1CCC1 629218639 347338684 /nfs/dbraw/zinc/33/86/84/347338684.db2.gz RMKSTGQEODLLLB-BDAKNGLRSA-N 0 0 199.250 0.053 10 0 ACAERN CC1(C(=O)N[C@@H]2CCOC[C@@H]2O)CC1 629234539 347338700 /nfs/dbraw/zinc/33/87/00/347338700.db2.gz LSKRBOWUHRKWTM-SFYZADRCSA-N 0 0 199.250 0.053 10 0 ACAERN O=C(CC1CC1)N[C@H]1CCOC[C@H]1O 629222994 347338713 /nfs/dbraw/zinc/33/87/13/347338713.db2.gz HFXUHEXQRAMOAA-DTWKUNHWSA-N 0 0 199.250 0.053 10 0 ACAERN O=C(CC1CC1)N[C@H]1CCOC[C@@H]1O 629222995 347338813 /nfs/dbraw/zinc/33/88/13/347338813.db2.gz HFXUHEXQRAMOAA-IUCAKERBSA-N 0 0 199.250 0.053 10 0 ACAERN O=C1NCC[C@@H]1NCc1ccns1 629251173 347338825 /nfs/dbraw/zinc/33/88/25/347338825.db2.gz KICNPLCCIVYDBY-ZETCQYMHSA-N 0 0 197.263 0.121 10 0 ACAERN CC1(C(=O)N[C@H]2CCOC[C@@H]2O)CC1 629234540 347338868 /nfs/dbraw/zinc/33/88/68/347338868.db2.gz LSKRBOWUHRKWTM-YUMQZZPRSA-N 0 0 199.250 0.053 10 0 ACAERN C[C@H]1C[C@H]1Cn1cccnc1=O 629357265 347339232 /nfs/dbraw/zinc/33/92/32/347339232.db2.gz RGPWCMXZSOIURZ-YUMQZZPRSA-N 0 0 164.208 0.899 10 0 ACAERN COc1cncc(Cn2ccnn2)n1 629356746 347339253 /nfs/dbraw/zinc/33/92/53/347339253.db2.gz LPMQXSSMNCYVCZ-UHFFFAOYSA-N 0 0 191.194 0.125 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cccnc1=O 629357262 347339258 /nfs/dbraw/zinc/33/92/58/347339258.db2.gz RGPWCMXZSOIURZ-HTQZYQBOSA-N 0 0 164.208 0.899 10 0 ACAERN COc1cncc(Cn2cncn2)n1 629358860 347339308 /nfs/dbraw/zinc/33/93/08/347339308.db2.gz QHSWUNIPXSSNTB-UHFFFAOYSA-N 0 0 191.194 0.125 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cccnc1=O 629357264 347339313 /nfs/dbraw/zinc/33/93/13/347339313.db2.gz RGPWCMXZSOIURZ-SFYZADRCSA-N 0 0 164.208 0.899 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cccnc1=O 629357263 347339413 /nfs/dbraw/zinc/33/94/13/347339413.db2.gz RGPWCMXZSOIURZ-JGVFFNPUSA-N 0 0 164.208 0.899 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1ncccc1=O 629361435 347339842 /nfs/dbraw/zinc/33/98/42/347339842.db2.gz HNCQPOGUSPNAEH-HTQZYQBOSA-N 0 0 164.208 0.899 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc(C(N)=O)cn1 629359623 347339921 /nfs/dbraw/zinc/33/99/21/347339921.db2.gz VPUISCMGMILPAY-RNFRBKRXSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@H]1C[C@H]1Cn1ncn(C)c1=O 629359876 347339950 /nfs/dbraw/zinc/33/99/50/347339950.db2.gz AZUZQTFOFOVXJW-BQBZGAKWSA-N 0 0 167.212 0.238 10 0 ACAERN C[C@@H]1C[C@H]1Cn1ncccc1=O 629361437 347339990 /nfs/dbraw/zinc/33/99/90/347339990.db2.gz HNCQPOGUSPNAEH-SFYZADRCSA-N 0 0 164.208 0.899 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc(C(N)=O)cn1 629359622 347340042 /nfs/dbraw/zinc/34/00/42/347340042.db2.gz VPUISCMGMILPAY-NKWVEPMBSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@@H]1C[C@@H]1CN1C(=O)[C@H]2C[C@H]2C1=O 629360318 347340092 /nfs/dbraw/zinc/34/00/92/347340092.db2.gz PIJPFRKHMYJPRH-XUTVFYLZSA-N 0 0 179.219 0.647 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1ncn(C)c1=O 629359878 347340094 /nfs/dbraw/zinc/34/00/94/347340094.db2.gz AZUZQTFOFOVXJW-RNFRBKRXSA-N 0 0 167.212 0.238 10 0 ACAERN C[C@@H]1C[C@H]1CN1C(=O)[C@H]2C[C@H]2C1=O 629360315 347340100 /nfs/dbraw/zinc/34/01/00/347340100.db2.gz PIJPFRKHMYJPRH-CWKFCGSDSA-N 0 0 179.219 0.647 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc(C(N)=O)cn1 629359621 347340111 /nfs/dbraw/zinc/34/01/11/347340111.db2.gz VPUISCMGMILPAY-BQBZGAKWSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@H]1C[C@@H]1Cn1ncn(C)c1=O 629359877 347340120 /nfs/dbraw/zinc/34/01/20/347340120.db2.gz AZUZQTFOFOVXJW-NKWVEPMBSA-N 0 0 167.212 0.238 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc(C(N)=O)cn1 629359624 347340122 /nfs/dbraw/zinc/34/01/22/347340122.db2.gz VPUISCMGMILPAY-RQJHMYQMSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@@H]1C[C@H]1Cn1ncn(C)c1=O 629359879 347340132 /nfs/dbraw/zinc/34/01/32/347340132.db2.gz AZUZQTFOFOVXJW-RQJHMYQMSA-N 0 0 167.212 0.238 10 0 ACAERN C[C@H]1C[C@H]1Cn1ncccc1=O 629361438 347340172 /nfs/dbraw/zinc/34/01/72/347340172.db2.gz HNCQPOGUSPNAEH-YUMQZZPRSA-N 0 0 164.208 0.899 10 0 ACAERN C[C@H]1C[C@@H]1COn1cccn1 629370424 347340622 /nfs/dbraw/zinc/34/06/22/347340622.db2.gz UBMPZRJZNHWJAZ-JGVFFNPUSA-N 0 0 152.197 0.968 10 0 ACAERN C[C@H]1C[C@H]1Cn1nccc1C(N)=O 629366841 347340647 /nfs/dbraw/zinc/34/06/47/347340647.db2.gz ZHYGCZOEQLFTKI-BQBZGAKWSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@@H]1C[C@H]1COn1cccn1 629370425 347340446 /nfs/dbraw/zinc/34/04/46/347340446.db2.gz UBMPZRJZNHWJAZ-SFYZADRCSA-N 0 0 152.197 0.968 10 0 ACAERN C[C@H]1C[C@H]1Cn1c(=O)ccn1C 629369976 347340451 /nfs/dbraw/zinc/34/04/51/347340451.db2.gz RAFZFPNVDYSAIA-YUMQZZPRSA-N 0 0 166.224 0.843 10 0 ACAERN C[C@H]1C[C@H]1Cn1ccncc1=O 629368108 347340482 /nfs/dbraw/zinc/34/04/82/347340482.db2.gz KDTSATUGNFGZLQ-YUMQZZPRSA-N 0 0 164.208 0.899 10 0 ACAERN Cc1c(N)ncn(C[C@@H]2C[C@H]2C)c1=O 629370056 347340488 /nfs/dbraw/zinc/34/04/88/347340488.db2.gz JAKIZECUPPAVBL-SVRRBLITSA-N 0 0 193.250 0.790 10 0 ACAERN C[C@H]1C[C@H]1COn1cccn1 629370426 347340557 /nfs/dbraw/zinc/34/05/57/347340557.db2.gz UBMPZRJZNHWJAZ-YUMQZZPRSA-N 0 0 152.197 0.968 10 0 ACAERN C[C@H]1C[C@@H]1Cn1ccncc1=O 629368105 347340591 /nfs/dbraw/zinc/34/05/91/347340591.db2.gz KDTSATUGNFGZLQ-JGVFFNPUSA-N 0 0 164.208 0.899 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1nccc1C(N)=O 629366843 347340618 /nfs/dbraw/zinc/34/06/18/347340618.db2.gz ZHYGCZOEQLFTKI-RNFRBKRXSA-N 0 0 179.223 0.638 10 0 ACAERN Cc1c(N)ncn(C[C@@H]2C[C@@H]2C)c1=O 629370057 347340631 /nfs/dbraw/zinc/34/06/31/347340631.db2.gz JAKIZECUPPAVBL-XPUUQOCRSA-N 0 0 193.250 0.790 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1c(=O)ccn1C 629369973 347340642 /nfs/dbraw/zinc/34/06/42/347340642.db2.gz RAFZFPNVDYSAIA-HTQZYQBOSA-N 0 0 166.224 0.843 10 0 ACAERN Cc1c(N)ncn(C[C@H]2C[C@H]2C)c1=O 629370050 347340705 /nfs/dbraw/zinc/34/07/05/347340705.db2.gz JAKIZECUPPAVBL-HTRCEHHLSA-N 0 0 193.250 0.790 10 0 ACAERN C[C@H]1C[C@@H]1Cn1c(=O)ccn1C 629369974 347340714 /nfs/dbraw/zinc/34/07/14/347340714.db2.gz RAFZFPNVDYSAIA-JGVFFNPUSA-N 0 0 166.224 0.843 10 0 ACAERN C[C@@H]1C[C@H]1Cn1c(=O)ccn1C 629369975 347340739 /nfs/dbraw/zinc/34/07/39/347340739.db2.gz RAFZFPNVDYSAIA-SFYZADRCSA-N 0 0 166.224 0.843 10 0 ACAERN C[C@@H]1C[C@H]1Cn1nccc1C(N)=O 629366844 347340744 /nfs/dbraw/zinc/34/07/44/347340744.db2.gz ZHYGCZOEQLFTKI-RQJHMYQMSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@@H]1C[C@H]1Cn1ccncc1=O 629368106 347340796 /nfs/dbraw/zinc/34/07/96/347340796.db2.gz KDTSATUGNFGZLQ-SFYZADRCSA-N 0 0 164.208 0.899 10 0 ACAERN C[C@@H]1C[C@@H]1COn1cccn1 629370423 347340828 /nfs/dbraw/zinc/34/08/28/347340828.db2.gz UBMPZRJZNHWJAZ-HTQZYQBOSA-N 0 0 152.197 0.968 10 0 ACAERN C[C@H]1C[C@@H]1Cn1nccc1C(N)=O 629366842 347340848 /nfs/dbraw/zinc/34/08/48/347340848.db2.gz ZHYGCZOEQLFTKI-NKWVEPMBSA-N 0 0 179.223 0.638 10 0 ACAERN C[C@@H]1C[C@H]1Cn1nc(CO)ccc1=O 629383900 347341121 /nfs/dbraw/zinc/34/11/21/347341121.db2.gz BHUHTNNAHDFEJJ-SFYZADRCSA-N 0 0 194.234 0.392 10 0 ACAERN O=c1ccc(CO)nn1CC1CC1 629383581 347341161 /nfs/dbraw/zinc/34/11/61/347341161.db2.gz BNFGWZGWPDRTIK-UHFFFAOYSA-N 0 0 180.207 0.146 10 0 ACAERN Cc1nn(C[C@@H]2C[C@H]2C)c(=O)n1C 629378532 347341165 /nfs/dbraw/zinc/34/11/65/347341165.db2.gz RBBQZZBPNYATJW-SVRRBLITSA-N 0 0 181.239 0.546 10 0 ACAERN CC[C@@H](C)Cn1nc(CO)ccc1=O 629384385 347341170 /nfs/dbraw/zinc/34/11/70/347341170.db2.gz VGBMAXMFVSUJDY-MRVPVSSYSA-N 0 0 196.250 0.782 10 0 ACAERN COc1nc(C)ccc1OCC(N)=O 629384312 347341181 /nfs/dbraw/zinc/34/11/81/347341181.db2.gz NSTGLHZBIZIPIX-UHFFFAOYSA-N 0 0 196.206 0.263 10 0 ACAERN C[C@H]1C[C@@H]1Cn1nc(CO)ccc1=O 629383899 347341231 /nfs/dbraw/zinc/34/12/31/347341231.db2.gz BHUHTNNAHDFEJJ-JGVFFNPUSA-N 0 0 194.234 0.392 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc(CO)nn1 629372571 347341291 /nfs/dbraw/zinc/34/12/91/347341291.db2.gz HVLRXZZHESDXSD-BQBZGAKWSA-N 0 0 167.212 0.426 10 0 ACAERN Cc1nn(C[C@H]2C[C@H]2C)c(=O)n1C 629378530 347341313 /nfs/dbraw/zinc/34/13/13/347341313.db2.gz RBBQZZBPNYATJW-HTRCEHHLSA-N 0 0 181.239 0.546 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc(CO)nn1 629372572 347341336 /nfs/dbraw/zinc/34/13/36/347341336.db2.gz HVLRXZZHESDXSD-NKWVEPMBSA-N 0 0 167.212 0.426 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc(CO)nn1 629372574 347341342 /nfs/dbraw/zinc/34/13/42/347341342.db2.gz HVLRXZZHESDXSD-RQJHMYQMSA-N 0 0 167.212 0.426 10 0 ACAERN Cc1nn(C[C@@H]2C[C@@H]2C)c(=O)n1C 629378533 347341353 /nfs/dbraw/zinc/34/13/53/347341353.db2.gz RBBQZZBPNYATJW-XPUUQOCRSA-N 0 0 181.239 0.546 10 0 ACAERN CC(C)CCn1nc(CO)ccc1=O 629383897 347341365 /nfs/dbraw/zinc/34/13/65/347341365.db2.gz BGHFOELNIHGPEG-UHFFFAOYSA-N 0 0 196.250 0.782 10 0 ACAERN O=c1ccc(CO)nn1CCC1CC1 629384431 347341419 /nfs/dbraw/zinc/34/14/19/347341419.db2.gz XIEOTILMPTZDDQ-UHFFFAOYSA-N 0 0 194.234 0.536 10 0 ACAERN COc1nc(C)ccc1OCCO 629382146 347341429 /nfs/dbraw/zinc/34/14/29/347341429.db2.gz FOHDNLFRVXZPEN-UHFFFAOYSA-N 0 0 183.207 0.770 10 0 ACAERN CC[C@H](C)Cn1nc(CO)ccc1=O 629384386 347341431 /nfs/dbraw/zinc/34/14/31/347341431.db2.gz VGBMAXMFVSUJDY-QMMMGPOBSA-N 0 0 196.250 0.782 10 0 ACAERN O=c1ccc(CO)nn1CC1CCC1 629384299 347341436 /nfs/dbraw/zinc/34/14/36/347341436.db2.gz MPAGJCGIBKFSFD-UHFFFAOYSA-N 0 0 194.234 0.536 10 0 ACAERN C[C@H]1C[C@H]1Cn1nc(CO)ccc1=O 629383901 347341440 /nfs/dbraw/zinc/34/14/40/347341440.db2.gz BHUHTNNAHDFEJJ-YUMQZZPRSA-N 0 0 194.234 0.392 10 0 ACAERN Cc1nn(C[C@H]2C[C@@H]2C)c(=O)n1C 629378531 347341463 /nfs/dbraw/zinc/34/14/63/347341463.db2.gz RBBQZZBPNYATJW-POYBYMJQSA-N 0 0 181.239 0.546 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1nc(CO)ccc1=O 629383898 347341491 /nfs/dbraw/zinc/34/14/91/347341491.db2.gz BHUHTNNAHDFEJJ-HTQZYQBOSA-N 0 0 194.234 0.392 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc(CO)nn1 629372573 347341495 /nfs/dbraw/zinc/34/14/95/347341495.db2.gz HVLRXZZHESDXSD-RNFRBKRXSA-N 0 0 167.212 0.426 10 0 ACAERN CC(C)=CCn1nc(CO)ccc1=O 629384502 347341901 /nfs/dbraw/zinc/34/19/01/347341901.db2.gz UIZRJFWTWRARAY-UHFFFAOYSA-N 0 0 194.234 0.702 10 0 ACAERN CCCCCn1nc(CO)ccc1=O 629384522 347341986 /nfs/dbraw/zinc/34/19/86/347341986.db2.gz VHDIZGAUBMZNBN-UHFFFAOYSA-N 0 0 196.250 0.926 10 0 ACAERN C/C=C/CN1C(=O)N[C@@H](COC)C1=O 629490060 347344068 /nfs/dbraw/zinc/34/40/68/347344068.db2.gz NSWCUEWOLFJZCD-SDLBARTOSA-N 0 0 198.222 0.129 10 0 ACAERN C/C=C\CN1C(=O)N[C@@H](C2CC2)C1=O 629489243 347344071 /nfs/dbraw/zinc/34/40/71/347344071.db2.gz DXNXKKCMSWBPII-KZUAUGPASA-N 0 0 194.234 0.893 10 0 ACAERN C/C=C/CN1C(=O)[C@H](C)N(C)C1=O 629489591 347344094 /nfs/dbraw/zinc/34/40/94/347344094.db2.gz JHDPJOYJXRATOX-KPJROHGDSA-N 0 0 182.223 0.845 10 0 ACAERN Cc1nc(C(=O)N[C@@H]2C[C@H]2C)n(C)n1 629481301 347344099 /nfs/dbraw/zinc/34/40/99/347344099.db2.gz HPACWOBPFOOORR-IYSWYEEDSA-N 0 0 194.238 0.262 10 0 ACAERN C/C=C\CN1C(=O)[C@@H](C)N(C)C1=O 629489590 347344114 /nfs/dbraw/zinc/34/41/14/347344114.db2.gz JHDPJOYJXRATOX-IQXGSHKSSA-N 0 0 182.223 0.845 10 0 ACAERN C/C=C/CN1C(=O)[C@H]2CCCN2C1=O 629489636 347344141 /nfs/dbraw/zinc/34/41/41/347344141.db2.gz KJKNICSJITYENI-UFUPEUMYSA-N 0 0 194.234 0.989 10 0 ACAERN C/C=C/CNC(=O)c1ncnn1C 629463054 347344155 /nfs/dbraw/zinc/34/41/55/347344155.db2.gz RTWSGBWOUCKGDO-ONEGZZNKSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C\CN1C(=O)N[C@H](C2CC2)C1=O 629489247 347344162 /nfs/dbraw/zinc/34/41/62/347344162.db2.gz DXNXKKCMSWBPII-YAJNLLPGSA-N 0 0 194.234 0.893 10 0 ACAERN C/C=C/CN1C(=O)[C@@H](C)N(C)C1=O 629489593 347344165 /nfs/dbraw/zinc/34/41/65/347344165.db2.gz JHDPJOYJXRATOX-SMMXGFFBSA-N 0 0 182.223 0.845 10 0 ACAERN C/C=C\CN1C(=O)N[C@H](CF)C1=O 629489471 347344168 /nfs/dbraw/zinc/34/41/68/347344168.db2.gz HTURZCBNIIREFZ-VROIDLATSA-N 0 0 186.186 0.452 10 0 ACAERN C/C=C\CN1C(=O)N[C@H](COC)C1=O 629490058 347344172 /nfs/dbraw/zinc/34/41/72/347344172.db2.gz NSWCUEWOLFJZCD-KFOINNEUSA-N 0 0 198.222 0.129 10 0 ACAERN C/C=C\CN1C(=O)[C@H](C)N(C)C1=O 629489592 347344178 /nfs/dbraw/zinc/34/41/78/347344178.db2.gz JHDPJOYJXRATOX-MJSGSUOKSA-N 0 0 182.223 0.845 10 0 ACAERN C/C=C/CN1C(=O)N[C@@H](CC)C1=O 629489281 347344184 /nfs/dbraw/zinc/34/41/84/347344184.db2.gz FPGHMOVCEBIZEV-MZTFZBDOSA-N 0 0 182.223 0.893 10 0 ACAERN C/C=C/CN1C(=O)N[C@H](COC)C1=O 629490059 347344197 /nfs/dbraw/zinc/34/41/97/347344197.db2.gz NSWCUEWOLFJZCD-KGGZQZJCSA-N 0 0 198.222 0.129 10 0 ACAERN C/C=C\CN1C(=O)[C@H]2CCCN2C1=O 629489637 347344200 /nfs/dbraw/zinc/34/42/00/347344200.db2.gz KJKNICSJITYENI-YAJNLLPGSA-N 0 0 194.234 0.989 10 0 ACAERN C/C=C\CNC(=O)c1ncnn1C 629463046 347344202 /nfs/dbraw/zinc/34/42/02/347344202.db2.gz RTWSGBWOUCKGDO-ARJAWSKDSA-N 0 0 180.211 0.121 10 0 ACAERN C/C=C/CN1C(=O)N[C@@H](C2CC2)C1=O 629489245 347344205 /nfs/dbraw/zinc/34/42/05/347344205.db2.gz DXNXKKCMSWBPII-SGJFDWMWSA-N 0 0 194.234 0.893 10 0 ACAERN C/C=C\CN1C(=O)N[C@@H](COC)C1=O 629490057 347344213 /nfs/dbraw/zinc/34/42/13/347344213.db2.gz NSWCUEWOLFJZCD-AVALRIAPSA-N 0 0 198.222 0.129 10 0 ACAERN C/C=C\CN1C(=O)N[C@@H](CC)C1=O 629489280 347344217 /nfs/dbraw/zinc/34/42/17/347344217.db2.gz FPGHMOVCEBIZEV-GLCRXLCDSA-N 0 0 182.223 0.893 10 0 ACAERN C/C=C/CN1C(=O)N[C@H](CF)C1=O 629489473 347344224 /nfs/dbraw/zinc/34/42/24/347344224.db2.gz HTURZCBNIIREFZ-YRFDSLTASA-N 0 0 186.186 0.452 10 0 ACAERN C/C=C\CN1C(=O)N[C@H](CC)C1=O 629489283 347344230 /nfs/dbraw/zinc/34/42/30/347344230.db2.gz FPGHMOVCEBIZEV-YSCPKTQFSA-N 0 0 182.223 0.893 10 0 ACAERN C/C=C/CN1C(=O)CN(C2CC2)C1=O 629489126 347344236 /nfs/dbraw/zinc/34/42/36/347344236.db2.gz BTECUXNOTVJXDJ-NSCUHMNNSA-N 0 0 194.234 0.989 10 0 ACAERN C/C=C/CN1C(=O)N[C@H](C2CC2)C1=O 629489246 347344262 /nfs/dbraw/zinc/34/42/62/347344262.db2.gz DXNXKKCMSWBPII-UFUPEUMYSA-N 0 0 194.234 0.893 10 0 ACAERN C/C=C/CN1C(=O)N[C@@H](CF)C1=O 629489469 347344282 /nfs/dbraw/zinc/34/42/82/347344282.db2.gz HTURZCBNIIREFZ-SZKDQXIBSA-N 0 0 186.186 0.452 10 0 ACAERN C/C=C\CN1C(=O)CN(C2CC2)C1=O 629489125 347344300 /nfs/dbraw/zinc/34/43/00/347344300.db2.gz BTECUXNOTVJXDJ-IHWYPQMZSA-N 0 0 194.234 0.989 10 0 ACAERN C/C=C/CN1C(=O)[C@@H]2CCCN2C1=O 629489635 347344305 /nfs/dbraw/zinc/34/43/05/347344305.db2.gz KJKNICSJITYENI-SGJFDWMWSA-N 0 0 194.234 0.989 10 0 ACAERN C/C=C/CN1C(=O)CN(CC)C1=O 629489099 347344323 /nfs/dbraw/zinc/34/43/23/347344323.db2.gz AYHBJYFKHFTWFP-HWKANZROSA-N 0 0 182.223 0.847 10 0 ACAERN C/C=C\CN1C(=O)[C@@H]2CCCN2C1=O 629489634 347344337 /nfs/dbraw/zinc/34/43/37/347344337.db2.gz KJKNICSJITYENI-KZUAUGPASA-N 0 0 194.234 0.989 10 0 ACAERN C/C=C/CN1C(=O)N[C@H](CC)C1=O 629489282 347344377 /nfs/dbraw/zinc/34/43/77/347344377.db2.gz 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FFVLJFCHIMALIL-KNVOCYPGSA-N 0 0 172.228 0.340 10 0 ACAERN C[C@@H]1O[C@H](C)[C@@H](NC(N)=O)[C@@H]1C 630397445 347363123 /nfs/dbraw/zinc/36/31/23/347363123.db2.gz YJNVSAXPCVQZRI-UCROKIRRSA-N 0 0 172.228 0.467 10 0 ACAERN C[C@@H]1O[C@H](C)[C@H](NC(N)=O)[C@@H]1C 630397447 347363127 /nfs/dbraw/zinc/36/31/27/347363127.db2.gz YJNVSAXPCVQZRI-XZBKPIIZSA-N 0 0 172.228 0.467 10 0 ACAERN CNC(=O)N1C[C@@H]2CCC[C@]2(CO)C1 630396552 347363132 /nfs/dbraw/zinc/36/31/32/347363132.db2.gz JLTTYJLZKRIIPJ-WCBMZHEXSA-N 0 0 198.266 0.420 10 0 ACAERN CNC(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C 630396799 347363135 /nfs/dbraw/zinc/36/31/35/347363135.db2.gz RSYUZJMCCIDDGN-XAMCCFCMSA-N 0 0 186.255 0.727 10 0 ACAERN CCNC(=O)NCC[C@H](O)C(F)F 630402854 347363468 /nfs/dbraw/zinc/36/34/68/347363468.db2.gz IDRXLKUXOSAWRG-YFKPBYRVSA-N 0 0 196.197 0.322 10 0 ACAERN CNC(=O)NCc1cc(OC)no1 630401554 347363489 /nfs/dbraw/zinc/36/34/89/347363489.db2.gz ZLMCFRSTGNTAAN-UHFFFAOYSA-N 0 0 185.183 0.112 10 0 ACAERN CCNC(=O)NCC[C@@H](O)C(F)F 630402853 347363510 /nfs/dbraw/zinc/36/35/10/347363510.db2.gz IDRXLKUXOSAWRG-RXMQYKEDSA-N 0 0 196.197 0.322 10 0 ACAERN CNC(=O)N1CC(COC)(C2CC2)C1 630402565 347363602 /nfs/dbraw/zinc/36/36/02/347363602.db2.gz GUFWUMLELCSFRZ-UHFFFAOYSA-N 0 0 198.266 0.684 10 0 ACAERN COCCNC(=O)NCC(C)(C)F 630399771 347363631 /nfs/dbraw/zinc/36/36/31/347363631.db2.gz FGYPUHVIJSVLMY-UHFFFAOYSA-N 0 0 192.234 0.680 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1C(=O)NC1CC1 630399978 347363658 /nfs/dbraw/zinc/36/36/58/347363658.db2.gz DVVKVUQRWOOMRK-VXNVDRBHSA-N 0 0 198.266 0.704 10 0 ACAERN CN1CCCC[C@H](N(C)C(N)=O)C1=O 630405475 347363661 /nfs/dbraw/zinc/36/36/61/347363661.db2.gz IRESOWNZJMHVDU-ZETCQYMHSA-N 0 0 199.254 0.008 10 0 ACAERN CN1CCCC[C@@H](N(C)C(N)=O)C1=O 630405474 347363711 /nfs/dbraw/zinc/36/37/11/347363711.db2.gz IRESOWNZJMHVDU-SSDOTTSWSA-N 0 0 199.254 0.008 10 0 ACAERN CCNC(=O)[C@@H]1C[C@@H](C)O[C@H]1C 630409243 347364091 /nfs/dbraw/zinc/36/40/91/347364091.db2.gz IYWOAJKAFNERLV-GJMOJQLCSA-N 0 0 171.240 0.936 10 0 ACAERN CCNC(=O)C1CSC1 630409101 347364160 /nfs/dbraw/zinc/36/41/60/347364160.db2.gz CGIPVFINCBDRQO-UHFFFAOYSA-N 0 0 145.227 0.486 10 0 ACAERN CCNC(=O)CC1CSC1 630409309 347364165 /nfs/dbraw/zinc/36/41/65/347364165.db2.gz LROJYPBOEKWUNR-UHFFFAOYSA-N 0 0 159.254 0.876 10 0 ACAERN CCNC(=O)C1CCN(OC)CC1 630409493 347364213 /nfs/dbraw/zinc/36/42/13/347364213.db2.gz TXAOQEHJQKXWQY-UHFFFAOYSA-N 0 0 186.255 0.396 10 0 ACAERN COCCNC(=O)N1CC=CC1 630407772 347364234 /nfs/dbraw/zinc/36/42/34/347364234.db2.gz DUOQOXGDYSOWHL-UHFFFAOYSA-N 0 0 170.212 0.214 10 0 ACAERN CCNC(=O)[C@@H]1C[C@H](C)O[C@@H]1C 630409244 347364298 /nfs/dbraw/zinc/36/42/98/347364298.db2.gz IYWOAJKAFNERLV-XLPZGREQSA-N 0 0 171.240 0.936 10 0 ACAERN CCNC(=O)[C@@H]1C[C@H](C)O[C@H]1C 630409241 347364316 /nfs/dbraw/zinc/36/43/16/347364316.db2.gz IYWOAJKAFNERLV-BIIVOSGPSA-N 0 0 171.240 0.936 10 0 ACAERN CNC(=O)N1OC2CCC1CC2 630412135 347364837 /nfs/dbraw/zinc/36/48/37/347364837.db2.gz ZXKCWFRGTHVOFQ-UHFFFAOYSA-N 0 0 170.212 0.884 10 0 ACAERN CNC(=O)N[C@H]1CCCn2nccc21 630412157 347364855 /nfs/dbraw/zinc/36/48/55/347364855.db2.gz ZZGPSWALRKUWLY-ZETCQYMHSA-N 0 0 194.238 0.647 10 0 ACAERN CON1CCC(C(=O)NC2CC2)CC1 630411278 347364927 /nfs/dbraw/zinc/36/49/27/347364927.db2.gz DKXWPCKXZVKFMS-UHFFFAOYSA-N 0 0 198.266 0.538 10 0 ACAERN CNC(=O)N[C@@H]1CCCn2nccc21 630412156 347364997 /nfs/dbraw/zinc/36/49/97/347364997.db2.gz ZZGPSWALRKUWLY-SSDOTTSWSA-N 0 0 194.238 0.647 10 0 ACAERN COCc1sccc1C(N)=O 630439211 347365387 /nfs/dbraw/zinc/36/53/87/347365387.db2.gz DLPAVTSIKMOOQO-UHFFFAOYSA-N 0 0 171.221 0.993 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1C(N)=O 630439148 347365426 /nfs/dbraw/zinc/36/54/26/347365426.db2.gz BZNVAEUDIPYYNC-NGJCXOISSA-N 0 0 143.186 0.285 10 0 ACAERN CC(=O)NCC[C@@H](O)C(F)F 630439989 347365443 /nfs/dbraw/zinc/36/54/43/347365443.db2.gz GGQCBGKMEAXFAB-RXMQYKEDSA-N 0 0 167.155 0.139 10 0 ACAERN CC1(C)C[C@@H](S(C)(=O)=O)CO1 630423840 347365465 /nfs/dbraw/zinc/36/54/65/347365465.db2.gz PXKKOEXUWMKPEZ-ZCFIWIBFSA-N 0 0 178.253 0.599 10 0 ACAERN NC(=O)C1(C(F)F)CCC1 630439331 347365508 /nfs/dbraw/zinc/36/55/08/347365508.db2.gz FXUTZMUFJQNIJZ-UHFFFAOYSA-N 0 0 149.140 0.907 10 0 ACAERN Cc1cn2cc(CC(N)=O)nc2s1 630439342 347365555 /nfs/dbraw/zinc/36/55/55/347365555.db2.gz GSGKBQTWADTUKP-UHFFFAOYSA-N 0 0 195.247 0.732 10 0 ACAERN CCS(=O)(=O)[C@@H]1COC(C)(C)C1 630426269 347365566 /nfs/dbraw/zinc/36/55/66/347365566.db2.gz FPCNFYBHEUJTTK-ZETCQYMHSA-N 0 0 192.280 0.989 10 0 ACAERN C[C@@H]1C[C@H](C(N)=O)[C@@H](C)O1 630439149 347365571 /nfs/dbraw/zinc/36/55/71/347365571.db2.gz BZNVAEUDIPYYNC-PBXRRBTRSA-N 0 0 143.186 0.285 10 0 ACAERN NC(=O)N[C@H]1CCCC12CC2 630420536 347365576 /nfs/dbraw/zinc/36/55/76/347365576.db2.gz VMSHEGWTWOIRMG-LURJTMIESA-N 0 0 154.213 0.987 10 0 ACAERN C[C@@H]1C[C@@H](C(N)=O)[C@@H](C)O1 630439147 347365660 /nfs/dbraw/zinc/36/56/60/347365660.db2.gz BZNVAEUDIPYYNC-HSUXUTPPSA-N 0 0 143.186 0.285 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1C(N)=O 630439150 347365676 /nfs/dbraw/zinc/36/56/76/347365676.db2.gz BZNVAEUDIPYYNC-SRQIZXRXSA-N 0 0 143.186 0.285 10 0 ACAERN CC(=O)NCC[C@H](O)C(F)F 630439990 347365685 /nfs/dbraw/zinc/36/56/85/347365685.db2.gz GGQCBGKMEAXFAB-YFKPBYRVSA-N 0 0 167.155 0.139 10 0 ACAERN NC(=O)Cc1cnn2c1CCCC2 630439154 347365689 /nfs/dbraw/zinc/36/56/89/347365689.db2.gz CGHGVAAEBXFQNC-UHFFFAOYSA-N 0 0 179.223 0.247 10 0 ACAERN NC(=O)[C@]12CCC[C@H]1OCC2 630439932 347365719 /nfs/dbraw/zinc/36/57/19/347365719.db2.gz ONWQYMLGDZNHAC-SVRRBLITSA-N 0 0 155.197 0.431 10 0 ACAERN NC(=O)N[C@@H]1CCCC12CC2 630420537 347365738 /nfs/dbraw/zinc/36/57/38/347365738.db2.gz VMSHEGWTWOIRMG-ZCFIWIBFSA-N 0 0 154.213 0.987 10 0 ACAERN CC1(C)C[C@H](S(C)(=O)=O)CO1 630423839 347365764 /nfs/dbraw/zinc/36/57/64/347365764.db2.gz PXKKOEXUWMKPEZ-LURJTMIESA-N 0 0 178.253 0.599 10 0 ACAERN CCS(=O)(=O)[C@H]1COC(C)(C)C1 630426265 347365773 /nfs/dbraw/zinc/36/57/73/347365773.db2.gz FPCNFYBHEUJTTK-SSDOTTSWSA-N 0 0 192.280 0.989 10 0 ACAERN C[C@@H]1CCn2cc(C(N)=O)nc2C1 630440523 347366013 /nfs/dbraw/zinc/36/60/13/347366013.db2.gz ZCWSPMBQZXUYKP-ZCFIWIBFSA-N 0 0 179.223 0.564 10 0 ACAERN CC(C)C(=O)NCC[C@@H](O)C(F)F 630440908 347366028 /nfs/dbraw/zinc/36/60/28/347366028.db2.gz SCKBZOFAADJZSB-ZCFIWIBFSA-N 0 0 195.209 0.775 10 0 ACAERN Cn1cc(CO)c(-c2ccnn2C)n1 630483645 347366056 /nfs/dbraw/zinc/36/60/56/347366056.db2.gz BDPHVDKNQZZKMT-UHFFFAOYSA-N 0 0 192.222 0.313 10 0 ACAERN Cn1nc(-c2ccoc2)n(C)c1=O 630490185 347366151 /nfs/dbraw/zinc/36/61/51/347366151.db2.gz OABONTHRGBRPTG-UHFFFAOYSA-N 0 0 179.179 0.379 10 0 ACAERN C[C@H]1CCn2cc(C(N)=O)nc2C1 630440521 347366158 /nfs/dbraw/zinc/36/61/58/347366158.db2.gz ZCWSPMBQZXUYKP-LURJTMIESA-N 0 0 179.223 0.564 10 0 ACAERN Cn1nc(-c2ccsc2)n(C)c1=O 630484794 347366225 /nfs/dbraw/zinc/36/62/25/347366225.db2.gz BWPSCZAJWPWQBD-UHFFFAOYSA-N 0 0 195.247 0.847 10 0 ACAERN Cc1coc(-c2nn(C)c(=O)n2C)c1 630496602 347366245 /nfs/dbraw/zinc/36/62/45/347366245.db2.gz RFKWSKMEIDUGIA-UHFFFAOYSA-N 0 0 193.206 0.687 10 0 ACAERN CC(=O)N[C@@H]1CCCn2nccc21 630441633 347366265 /nfs/dbraw/zinc/36/62/65/347366265.db2.gz OACYQSBBLLCXEZ-MRVPVSSYSA-N 0 0 179.223 0.854 10 0 ACAERN Cn1cc(-c2nn(C)cc2CO)cn1 630484173 347366270 /nfs/dbraw/zinc/36/62/70/347366270.db2.gz GNKNITQWJYXNSK-UHFFFAOYSA-N 0 0 192.222 0.313 10 0 ACAERN CC(=O)N[C@H]1CCCn2nccc21 630441634 347366293 /nfs/dbraw/zinc/36/62/93/347366293.db2.gz OACYQSBBLLCXEZ-QMMMGPOBSA-N 0 0 179.223 0.854 10 0 ACAERN Cn1nc(-c2ccco2)n(C)c1=O 630484461 347366314 /nfs/dbraw/zinc/36/63/14/347366314.db2.gz HHWLKJHHJFJQEG-UHFFFAOYSA-N 0 0 179.179 0.379 10 0 ACAERN CC(C)C(=O)NCC[C@H](O)C(F)F 630440905 347366332 /nfs/dbraw/zinc/36/63/32/347366332.db2.gz SCKBZOFAADJZSB-LURJTMIESA-N 0 0 195.209 0.775 10 0 ACAERN Cc1cocc1-c1nn(C)c(=O)n1C 630499694 347366429 /nfs/dbraw/zinc/36/64/29/347366429.db2.gz CWIBLCNUGBLJMQ-UHFFFAOYSA-N 0 0 193.206 0.687 10 0 ACAERN O=C(CC1CSC1)N1CCC1 630570711 347367019 /nfs/dbraw/zinc/36/70/19/347367019.db2.gz DETQAVMCGODLNK-UHFFFAOYSA-N 0 0 171.265 0.972 10 0 ACAERN CC(=O)N1CCC[C@@H]1C(=O)N1CCC1 630572379 347366849 /nfs/dbraw/zinc/36/68/49/347366849.db2.gz DHNUHJDUJSSKSQ-SECBINFHSA-N 0 0 196.250 0.230 10 0 ACAERN CC[C@H](C)C(=O)Cn1ccnc1C[NH3+] 630583192 347367694 /nfs/dbraw/zinc/36/76/94/347367694.db2.gz AOFDTYUEQQFTHM-QMMMGPOBSA-N 0 0 195.266 0.957 10 0 ACAERN C[C@@H]1C[C@H]1Cn1ccnc1C[NH3+] 630583196 347367573 /nfs/dbraw/zinc/36/75/73/347367573.db2.gz ARXDGGATLYEWIN-SFYZADRCSA-N 0 0 165.240 0.998 10 0 ACAERN COC[C@@H]([NH3+])Cc1cn(C(C)C)nn1 630585978 347367645 /nfs/dbraw/zinc/36/76/45/347367645.db2.gz HTVOLAYMKDLHQC-QMMMGPOBSA-N 0 0 198.270 0.375 10 0 ACAERN C[C@H]1C[C@@H]1Cn1ccnc1C[NH3+] 630583195 347367686 /nfs/dbraw/zinc/36/76/86/347367686.db2.gz ARXDGGATLYEWIN-JGVFFNPUSA-N 0 0 165.240 0.998 10 0 ACAERN [NH3+]Cc1nccn1CC(=O)C1CC1 630584462 347367746 /nfs/dbraw/zinc/36/77/46/347367746.db2.gz YRNCJLYQWFCFBQ-UHFFFAOYSA-N 0 0 179.223 0.321 10 0 ACAERN CC1(C)CC(Cn2nnnc2C[NH3+])C1 630582762 347367786 /nfs/dbraw/zinc/36/77/86/347367786.db2.gz FYGBDIPFDSUHMF-UHFFFAOYSA-N 0 0 195.270 0.568 10 0 ACAERN CCC(C)(C)c1cn(CCO)nn1 630585933 347367829 /nfs/dbraw/zinc/36/78/29/347367829.db2.gz RYOBPQRJJBOBAD-UHFFFAOYSA-N 0 0 183.255 0.958 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1ccnc1C[NH3+] 630583194 347367858 /nfs/dbraw/zinc/36/78/58/347367858.db2.gz ARXDGGATLYEWIN-HTQZYQBOSA-N 0 0 165.240 0.998 10 0 ACAERN COC[C@H]([NH3+])Cc1cn(C(C)C)nn1 630585977 347367872 /nfs/dbraw/zinc/36/78/72/347367872.db2.gz HTVOLAYMKDLHQC-MRVPVSSYSA-N 0 0 198.270 0.375 10 0 ACAERN C[C@H]1C[C@H]1Cn1ccnc1C[NH3+] 630583197 347367926 /nfs/dbraw/zinc/36/79/26/347367926.db2.gz ARXDGGATLYEWIN-YUMQZZPRSA-N 0 0 165.240 0.998 10 0 ACAERN CC[C@@H](C)C(=O)Cn1ccnc1C[NH3+] 630583191 347368017 /nfs/dbraw/zinc/36/80/17/347368017.db2.gz AOFDTYUEQQFTHM-MRVPVSSYSA-N 0 0 195.266 0.957 10 0 ACAERN OC1CC(n2cc(C3CC3)nn2)C1 630608125 347368733 /nfs/dbraw/zinc/36/87/33/347368733.db2.gz UIOAPIISZZHJJE-UHFFFAOYSA-N 0 0 179.223 0.851 10 0 ACAERN O[C@@H]1CC[C@H]1n1cc(C2CC2)nn1 630616582 347369220 /nfs/dbraw/zinc/36/92/20/347369220.db2.gz LTGJFMDHXVIKNZ-RKDXNWHRSA-N 0 0 179.223 0.851 10 0 ACAERN CCOCc1cn([C@@H]2CC[C@H]2O)nn1 630616065 347369234 /nfs/dbraw/zinc/36/92/34/347369234.db2.gz FAHOPMWSLDYRHZ-RKDXNWHRSA-N 0 0 197.238 0.510 10 0 ACAERN CCC(=O)c1cn([C@@H]2CC[C@H]2O)nn1 630615788 347369413 /nfs/dbraw/zinc/36/94/13/347369413.db2.gz DBYYTRYYWONMFU-VXNVDRBHSA-N 0 0 195.222 0.567 10 0 ACAERN CN(C)C(=O)CCC1(O)CCC1 630677642 347369843 /nfs/dbraw/zinc/36/98/43/347369843.db2.gz AYJDQCRKJRPMIO-UHFFFAOYSA-N 0 0 171.240 0.770 10 0 ACAERN CNC(=O)[C@@H]1C[C@@H](C)O[C@H]1C 630678319 347369849 /nfs/dbraw/zinc/36/98/49/347369849.db2.gz KOLIUEFMGNNMPU-DSYKOEDSSA-N 0 0 157.213 0.546 10 0 ACAERN CNC(=O)[C@@H]1C[C@H]1C1CCOCC1 630678366 347369942 /nfs/dbraw/zinc/36/99/42/347369942.db2.gz LXRDZILOPKYUPF-DTWKUNHWSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@@H]1C[C@H](C(=O)N(C)C)[C@@H](C)O1 630678389 347369946 /nfs/dbraw/zinc/36/99/46/347369946.db2.gz LZKVSPKINURNLP-PRJMDXOYSA-N 0 0 171.240 0.888 10 0 ACAERN CNC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C 630678322 347369966 /nfs/dbraw/zinc/36/99/66/347369966.db2.gz KOLIUEFMGNNMPU-FSDSQADBSA-N 0 0 157.213 0.546 10 0 ACAERN CN(C)C(=O)CC1CSC1 630678252 347369973 /nfs/dbraw/zinc/36/99/73/347369973.db2.gz ISHQMCMGIKWRMC-UHFFFAOYSA-N 0 0 159.254 0.828 10 0 ACAERN CNC(=O)[C@]12CCC[C@H]1OCC2 630678653 347369985 /nfs/dbraw/zinc/36/99/85/347369985.db2.gz QONKPWFFSHXXBH-APPZFPTMSA-N 0 0 169.224 0.692 10 0 ACAERN CNC(=O)[C@@H]1C[C@H](C)O[C@@H]1C 630678324 347370003 /nfs/dbraw/zinc/37/00/03/347370003.db2.gz KOLIUEFMGNNMPU-RRKCRQDMSA-N 0 0 157.213 0.546 10 0 ACAERN CNC(=O)[C@@H]1C[C@H](C)O[C@H]1C 630678323 347370020 /nfs/dbraw/zinc/37/00/20/347370020.db2.gz KOLIUEFMGNNMPU-LYFYHCNISA-N 0 0 157.213 0.546 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)N(C)C)[C@@H](C)O1 630678377 347370066 /nfs/dbraw/zinc/37/00/66/347370066.db2.gz LZKVSPKINURNLP-BWZBUEFSSA-N 0 0 171.240 0.888 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1C(=O)N(C)C 630678384 347370124 /nfs/dbraw/zinc/37/01/24/347370124.db2.gz LZKVSPKINURNLP-CSMHCCOUSA-N 0 0 171.240 0.888 10 0 ACAERN CNC(=O)[C@@H](C)OCc1ccncc1 630677589 347370133 /nfs/dbraw/zinc/37/01/33/347370133.db2.gz AESPHJWQODJWAX-MRVPVSSYSA-N 0 0 194.234 0.733 10 0 ACAERN CNC(=O)[C@@H](C)c1ccncc1 630678340 347370177 /nfs/dbraw/zinc/37/01/77/347370177.db2.gz LORGKUABYYKUAO-ZETCQYMHSA-N 0 0 164.208 0.931 10 0 ACAERN CNC(=O)[C@H](C)c1ccncc1 630678339 347370209 /nfs/dbraw/zinc/37/02/09/347370209.db2.gz LORGKUABYYKUAO-SSDOTTSWSA-N 0 0 164.208 0.931 10 0 ACAERN CNC(=O)[C@H](C)OCc1ccncc1 630677592 347370223 /nfs/dbraw/zinc/37/02/23/347370223.db2.gz AESPHJWQODJWAX-QMMMGPOBSA-N 0 0 194.234 0.733 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1C(=O)N(C)C 630678385 347370229 /nfs/dbraw/zinc/37/02/29/347370229.db2.gz LZKVSPKINURNLP-GJMOJQLCSA-N 0 0 171.240 0.888 10 0 ACAERN O=C(CC1CSC1)NCCCO 630709650 347370548 /nfs/dbraw/zinc/37/05/48/347370548.db2.gz ZVLLVRHJHFLIAD-UHFFFAOYSA-N 0 0 189.280 0.238 10 0 ACAERN CN(CCO)C(=O)CC1CSC1 630708182 347370667 /nfs/dbraw/zinc/37/06/67/347370667.db2.gz ANYVAYAPVPTBBP-UHFFFAOYSA-N 0 0 189.280 0.190 10 0 ACAERN CNC(=O)c1cncc(OC)c1C 630679344 347370748 /nfs/dbraw/zinc/37/07/48/347370748.db2.gz ZLDYAKAEJZJXKJ-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN C[C@@H](O)CNC(=O)CC1CSC1 630710908 347371209 /nfs/dbraw/zinc/37/12/09/347371209.db2.gz UMVOGRPRWYSDJY-ZCFIWIBFSA-N 0 0 189.280 0.237 10 0 ACAERN C[C@H](CO)NC(=O)CC1CSC1 630729033 347371604 /nfs/dbraw/zinc/37/16/04/347371604.db2.gz ZPOARGPQTHYTLB-ZCFIWIBFSA-N 0 0 189.280 0.237 10 0 ACAERN C[C@@H](CO)NC(=O)CC1CSC1 630729032 347371610 /nfs/dbraw/zinc/37/16/10/347371610.db2.gz ZPOARGPQTHYTLB-LURJTMIESA-N 0 0 189.280 0.237 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1CCCNC1=O 630910580 347372157 /nfs/dbraw/zinc/37/21/57/347372157.db2.gz KTJDJOYTHVOSPH-GJMOJQLCSA-N 0 0 196.250 0.037 10 0 ACAERN CC[C@H](NC(C)=O)C(=O)N[C@@H]1C[C@H]1C 630909761 347372224 /nfs/dbraw/zinc/37/22/24/347372224.db2.gz AURWILVODIAABF-BWVDBABLSA-N 0 0 198.266 0.426 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cc(CO)on1 630911485 347372396 /nfs/dbraw/zinc/37/23/96/347372396.db2.gz QPWBINDUNAWNHT-IYSWYEEDSA-N 0 0 196.206 0.305 10 0 ACAERN O=C(Nc1cnoc1)C1CSC1 630875203 347372399 /nfs/dbraw/zinc/37/23/99/347372399.db2.gz JJCTWKZNRIFIFZ-UHFFFAOYSA-N 0 0 184.220 0.976 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCCNC1=O 630910574 347372574 /nfs/dbraw/zinc/37/25/74/347372574.db2.gz KTJDJOYTHVOSPH-BWZBUEFSSA-N 0 0 196.250 0.037 10 0 ACAERN CC(C)(F)CN1C(=O)CNC1=O 630987998 347372955 /nfs/dbraw/zinc/37/29/55/347372955.db2.gz JGKUEAFPVXWPLR-UHFFFAOYSA-N 0 0 174.175 0.286 10 0 ACAERN O=C1CNC(=O)N1[C@H]1CCCC12CC2 630990588 347372968 /nfs/dbraw/zinc/37/29/68/347372968.db2.gz INYSXWWEEJADRF-ZETCQYMHSA-N 0 0 194.234 0.871 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1c[nH]c(=O)n1C 630912450 347372983 /nfs/dbraw/zinc/37/29/83/347372983.db2.gz VBOWANCTKRZGEC-PHDIDXHHSA-N 0 0 195.222 0.264 10 0 ACAERN C[C@H]1NC(=O)N(CC(C)(C)F)C1=O 630987063 347373018 /nfs/dbraw/zinc/37/30/18/347373018.db2.gz AWFRWMOZCPUIHL-RXMQYKEDSA-N 0 0 188.202 0.675 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C1CSC1 630911923 347373031 /nfs/dbraw/zinc/37/30/31/347373031.db2.gz SERHKZMBDDWODC-IYSWYEEDSA-N 0 0 171.265 0.874 10 0 ACAERN CN1CC(=O)N(CC(C)(C)F)C1=O 630987214 347373061 /nfs/dbraw/zinc/37/30/61/347373061.db2.gz CICPHYJIGWIWPQ-UHFFFAOYSA-N 0 0 188.202 0.629 10 0 ACAERN C[C@@H]1NC(=O)N(CC(C)(C)F)C1=O 630987068 347373064 /nfs/dbraw/zinc/37/30/64/347373064.db2.gz AWFRWMOZCPUIHL-YFKPBYRVSA-N 0 0 188.202 0.675 10 0 ACAERN O=C1CNC(=O)N1[C@@H]1CCCC12CC2 630990585 347373330 /nfs/dbraw/zinc/37/33/30/347373330.db2.gz INYSXWWEEJADRF-SSDOTTSWSA-N 0 0 194.234 0.871 10 0 ACAERN Cc1nnnn1C[C@@H]1CC(C)(C)CO1 631010528 347373743 /nfs/dbraw/zinc/37/37/43/347373743.db2.gz DHVBAHXQPDKAGY-QMMMGPOBSA-N 0 0 196.254 0.797 10 0 ACAERN Cc1nnnn1C[C@H]1CC(C)(C)CO1 631010527 347373817 /nfs/dbraw/zinc/37/38/17/347373817.db2.gz DHVBAHXQPDKAGY-MRVPVSSYSA-N 0 0 196.254 0.797 10 0 ACAERN CCCCC(=O)Cn1nnnc1C 631010542 347373891 /nfs/dbraw/zinc/37/38/91/347373891.db2.gz DUYRCFULZKAJOH-UHFFFAOYSA-N 0 0 182.227 0.741 10 0 ACAERN Cc1nnnn1COC1CCOCC1 631010626 347373953 /nfs/dbraw/zinc/37/39/53/347373953.db2.gz GUKYXXRJYLALJL-UHFFFAOYSA-N 0 0 198.226 0.135 10 0 ACAERN Cc1cn(C[C@H]2COCCO2)c(C)n1 631014380 347374369 /nfs/dbraw/zinc/37/43/69/347374369.db2.gz RLQUJIIWOACANZ-JTQLQIEISA-N 0 0 196.250 0.915 10 0 ACAERN CCCCC(=O)Cn1cnn(C)c1=O 631014440 347374469 /nfs/dbraw/zinc/37/44/69/347374469.db2.gz GPNMKFHZAKKCNX-UHFFFAOYSA-N 0 0 197.238 0.341 10 0 ACAERN c1cn(C[C@H]2CCc3ncnn32)cn1 631013799 347374554 /nfs/dbraw/zinc/37/45/54/347374554.db2.gz ZANZUJQWOKQKKT-MRVPVSSYSA-N 0 0 189.222 0.662 10 0 ACAERN Cc1cn(C[C@@H]2COCCO2)c(C)n1 631014383 347374872 /nfs/dbraw/zinc/37/48/72/347374872.db2.gz RLQUJIIWOACANZ-SNVBAGLBSA-N 0 0 196.250 0.915 10 0 ACAERN c1cn(C[C@@H]2CCc3ncnn32)cn1 631013800 347374889 /nfs/dbraw/zinc/37/48/89/347374889.db2.gz ZANZUJQWOKQKKT-QMMMGPOBSA-N 0 0 189.222 0.662 10 0 ACAERN CCCCC(=O)Cn1nc(C)oc1=O 631021191 347375451 /nfs/dbraw/zinc/37/54/51/347375451.db2.gz MMKRPGLNOREYML-UHFFFAOYSA-N 0 0 198.222 0.904 10 0 ACAERN CC1(C)CO[C@H](CS(C)(=O)=O)C1 631017016 347375514 /nfs/dbraw/zinc/37/55/14/347375514.db2.gz FBAFWRBXJULCEM-ZETCQYMHSA-N 0 0 192.280 0.846 10 0 ACAERN CC1(C)CO[C@@H](CS(C)(=O)=O)C1 631017015 347375607 /nfs/dbraw/zinc/37/56/07/347375607.db2.gz FBAFWRBXJULCEM-SSDOTTSWSA-N 0 0 192.280 0.846 10 0 ACAERN Cn1cc(CNCC(C)(C)F)nn1 631189175 347376895 /nfs/dbraw/zinc/37/68/95/347376895.db2.gz LNHMMYODFXJBJS-UHFFFAOYSA-N 0 0 186.234 0.653 10 0 ACAERN Cc1cc(CNC/C=C\CO)on1 631173645 347376936 /nfs/dbraw/zinc/37/69/36/347376936.db2.gz RCVJYEGAVQXHDS-IHWYPQMZSA-N 0 0 182.223 0.621 10 0 ACAERN Cc1cc(CNC/C=C/CO)on1 631173646 347377011 /nfs/dbraw/zinc/37/70/11/347377011.db2.gz RCVJYEGAVQXHDS-NSCUHMNNSA-N 0 0 182.223 0.621 10 0 ACAERN Cn1nncc1CNCC(C)(C)F 631188760 347377115 /nfs/dbraw/zinc/37/71/15/347377115.db2.gz GDTAIFOOCPLTKU-UHFFFAOYSA-N 0 0 186.234 0.653 10 0 ACAERN C[C@H]1C[C@@H]1c1noc(C(=O)N(C)C)n1 631316861 347380736 /nfs/dbraw/zinc/38/07/36/347380736.db2.gz GWGZHGLLZNRMHP-WDSKDSINSA-N 0 0 195.222 0.895 10 0 ACAERN CNC(=O)c1nc([C@@H]2C[C@H]2C)no1 631316827 347380748 /nfs/dbraw/zinc/38/07/48/347380748.db2.gz FPPRBBORQRLWLF-RFZPGFLSSA-N 0 0 181.195 0.553 10 0 ACAERN CNC(=O)c1nc([C@@H]2C[C@@H]2C)no1 631316826 347380760 /nfs/dbraw/zinc/38/07/60/347380760.db2.gz FPPRBBORQRLWLF-CRCLSJGQSA-N 0 0 181.195 0.553 10 0 ACAERN C[C@@H]1C[C@H]1c1noc(C(=O)N(C)C)n1 631316859 347380820 /nfs/dbraw/zinc/38/08/20/347380820.db2.gz GWGZHGLLZNRMHP-PHDIDXHHSA-N 0 0 195.222 0.895 10 0 ACAERN C[C@@H]1C[C@H]1c1noc(C(N)=O)n1 631313263 347380832 /nfs/dbraw/zinc/38/08/32/347380832.db2.gz OYVUULWDAOOSKO-QWWZWVQMSA-N 0 0 167.168 0.292 10 0 ACAERN CCNC(=O)c1nc([C@@H]2C[C@H]2C)no1 631311464 347380840 /nfs/dbraw/zinc/38/08/40/347380840.db2.gz BSPRIBFCJNKGQU-PHDIDXHHSA-N 0 0 195.222 0.943 10 0 ACAERN CCNC(=O)c1nc([C@@H]2C[C@@H]2C)no1 631311463 347380850 /nfs/dbraw/zinc/38/08/50/347380850.db2.gz BSPRIBFCJNKGQU-NTSWFWBYSA-N 0 0 195.222 0.943 10 0 ACAERN CCNC(=O)c1nc([C@H]2C[C@H]2C)no1 631311465 347380858 /nfs/dbraw/zinc/38/08/58/347380858.db2.gz BSPRIBFCJNKGQU-RITPCOANSA-N 0 0 195.222 0.943 10 0 ACAERN CCNC(=O)c1nnc(C2CC2)o1 631311772 347380860 /nfs/dbraw/zinc/38/08/60/347380860.db2.gz MJRNUAHOCVMSHA-UHFFFAOYSA-N 0 0 181.195 0.697 10 0 ACAERN C[C@H]1C[C@@H]1c1noc(C(N)=O)n1 631313261 347380882 /nfs/dbraw/zinc/38/08/82/347380882.db2.gz OYVUULWDAOOSKO-IMJSIDKUSA-N 0 0 167.168 0.292 10 0 ACAERN CNC(=O)c1nc([C@H]2C[C@H]2C)no1 631316828 347380888 /nfs/dbraw/zinc/38/08/88/347380888.db2.gz FPPRBBORQRLWLF-UHNVWZDZSA-N 0 0 181.195 0.553 10 0 ACAERN CCNC(=O)c1nc([C@H]2C[C@@H]2C)no1 631311466 347380938 /nfs/dbraw/zinc/38/09/38/347380938.db2.gz BSPRIBFCJNKGQU-WDSKDSINSA-N 0 0 195.222 0.943 10 0 ACAERN C[C@H]1C[C@H]1c1noc(C(N)=O)n1 631313262 347381011 /nfs/dbraw/zinc/38/10/11/347381011.db2.gz OYVUULWDAOOSKO-IUYQGCFVSA-N 0 0 167.168 0.292 10 0 ACAERN CCn1ccnc(N(C)CCF)c1=O 631293481 347381037 /nfs/dbraw/zinc/38/10/37/347381037.db2.gz CQMMMCDEXQTZOB-UHFFFAOYSA-N 0 0 199.229 0.669 10 0 ACAERN C[C@H]1C[C@H]1c1noc(C(=O)N(C)C)n1 631316858 347381073 /nfs/dbraw/zinc/38/10/73/347381073.db2.gz GWGZHGLLZNRMHP-NTSWFWBYSA-N 0 0 195.222 0.895 10 0 ACAERN CNC(=O)c1nnc(C2CC2)o1 631317977 347381110 /nfs/dbraw/zinc/38/11/10/347381110.db2.gz OUKMTVYGZXPGME-UHFFFAOYSA-N 0 0 167.168 0.307 10 0 ACAERN CNC(=O)c1nc([C@H]2C[C@@H]2C)no1 631316829 347381120 /nfs/dbraw/zinc/38/11/20/347381120.db2.gz FPPRBBORQRLWLF-WHFBIAKZSA-N 0 0 181.195 0.553 10 0 ACAERN C[C@@H]1C[C@@H]1c1noc(C(N)=O)n1 631313260 347381129 /nfs/dbraw/zinc/38/11/29/347381129.db2.gz OYVUULWDAOOSKO-DMTCNVIQSA-N 0 0 167.168 0.292 10 0 ACAERN Cc1conc1C(=O)NCC[C@@H](C)O 631372331 347381469 /nfs/dbraw/zinc/38/14/69/347381469.db2.gz UWPWZPGAMJYNGV-SSDOTTSWSA-N 0 0 198.222 0.484 10 0 ACAERN Cn1cnc(NCC(C)(C)F)cc1=O 631405571 347381521 /nfs/dbraw/zinc/38/15/21/347381521.db2.gz DBISXYMCGCLLEQ-UHFFFAOYSA-N 0 0 199.229 0.940 10 0 ACAERN Cc1noc(C(=O)N2CC(C)C2)n1 631393050 347381548 /nfs/dbraw/zinc/38/15/48/347381548.db2.gz FCEPJVWZCLYMCM-UHFFFAOYSA-N 0 0 181.195 0.470 10 0 ACAERN Cn1[nH]cnc1=NCC(C)(C)F 631406527 347381602 /nfs/dbraw/zinc/38/16/02/347381602.db2.gz NHUGFCUPXUJFMF-UHFFFAOYSA-N 0 0 172.207 0.397 10 0 ACAERN C[C@@H](O)CCNC(=O)C1CSC1 631373102 347381889 /nfs/dbraw/zinc/38/18/89/347381889.db2.gz UYCKTHWYFFEMOQ-ZCFIWIBFSA-N 0 0 189.280 0.237 10 0 ACAERN CNC(=O)C(=O)N[C@H]1CCCC12CC2 631455266 347382187 /nfs/dbraw/zinc/38/21/87/347382187.db2.gz BJSICJDAGCBPRI-ZETCQYMHSA-N 0 0 196.250 0.181 10 0 ACAERN Cn1[nH]cnc1=N[C@H]1CCCC12CC2 631420703 347382240 /nfs/dbraw/zinc/38/22/40/347382240.db2.gz UQKIJMGTMOWTGE-QMMMGPOBSA-N 0 0 192.266 0.982 10 0 ACAERN O=C(NCCF)c1nnc(C2CC2)o1 631409322 347382292 /nfs/dbraw/zinc/38/22/92/347382292.db2.gz RITCMIUFAGCMNW-UHFFFAOYSA-N 0 0 199.185 0.646 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1c1ncccn1 631432876 347382328 /nfs/dbraw/zinc/38/23/28/347382328.db2.gz ACFKANJRGDPBAU-RKDXNWHRSA-N 0 0 193.250 0.826 10 0 ACAERN C[C@@H]1C[C@H](O)CCN1c1cnccn1 631434323 347382360 /nfs/dbraw/zinc/38/23/60/347382360.db2.gz PGHZWFWUHSADFB-RKDXNWHRSA-N 0 0 193.250 0.826 10 0 ACAERN Cc1noc(C(=O)N2CC[C@@H](F)C2)n1 631429519 347382388 /nfs/dbraw/zinc/38/23/88/347382388.db2.gz GDKWYYTWMBOWCZ-ZCFIWIBFSA-N 0 0 199.185 0.562 10 0 ACAERN CNC(=O)C(=O)N[C@@H]1CCCC12CC2 631455260 347382432 /nfs/dbraw/zinc/38/24/32/347382432.db2.gz BJSICJDAGCBPRI-SSDOTTSWSA-N 0 0 196.250 0.181 10 0 ACAERN Cc1noc(C(=O)N2CC(C)(F)C2)n1 631408687 347382487 /nfs/dbraw/zinc/38/24/87/347382487.db2.gz STLXGDARSBPJBU-UHFFFAOYSA-N 0 0 199.185 0.562 10 0 ACAERN Cn1[nH]cnc1=N[C@@H]1CCCC12CC2 631420702 347382496 /nfs/dbraw/zinc/38/24/96/347382496.db2.gz UQKIJMGTMOWTGE-MRVPVSSYSA-N 0 0 192.266 0.982 10 0 ACAERN C[C@H](CC1CCC1)NS(N)(=O)=O 631512450 347382831 /nfs/dbraw/zinc/38/28/31/347382831.db2.gz PKMCKVUDXUOIJC-ZCFIWIBFSA-N 0 0 192.284 0.358 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1N=c1nc[nH]n1C 631467304 347382839 /nfs/dbraw/zinc/38/28/39/347382839.db2.gz ZVRSOTBGBJUPQJ-GJMOJQLCSA-N 0 0 196.254 0.215 10 0 ACAERN CCc1nc(C(=O)N2CC=CC2)no1 631466190 347382849 /nfs/dbraw/zinc/38/28/49/347382849.db2.gz OWSXOFOQZNHQED-UHFFFAOYSA-N 0 0 193.206 0.644 10 0 ACAERN C[C@@H](CC1CCC1)NS(N)(=O)=O 631512449 347382952 /nfs/dbraw/zinc/38/29/52/347382952.db2.gz PKMCKVUDXUOIJC-LURJTMIESA-N 0 0 192.284 0.358 10 0 ACAERN C[C@@H]1C[C@@H](N=c2nc[nH]n2C)[C@@H](C)O1 631467302 347382956 /nfs/dbraw/zinc/38/29/56/347382956.db2.gz ZVRSOTBGBJUPQJ-BWZBUEFSSA-N 0 0 196.254 0.215 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1N=c1nc[nH]n1C 631467303 347382963 /nfs/dbraw/zinc/38/29/63/347382963.db2.gz ZVRSOTBGBJUPQJ-CSMHCCOUSA-N 0 0 196.254 0.215 10 0 ACAERN CCC(C)(C)CCNS(N)(=O)=O 631483867 347383007 /nfs/dbraw/zinc/38/30/07/347383007.db2.gz UHUGQHJDRFBYGT-UHFFFAOYSA-N 0 0 194.300 0.606 10 0 ACAERN CNC(=O)C(=O)N[C@@H](C)CC1CCC1 631512419 347383082 /nfs/dbraw/zinc/38/30/82/347383082.db2.gz OJZGUCHUBJIJIY-ZETCQYMHSA-N 0 0 198.266 0.427 10 0 ACAERN CNC(=O)C(=O)N[C@H](C)CC1CCC1 631512418 347383160 /nfs/dbraw/zinc/38/31/60/347383160.db2.gz OJZGUCHUBJIJIY-SSDOTTSWSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@@H]1C[C@H](N=c2nc[nH]n2C)[C@@H](C)O1 631467305 347383185 /nfs/dbraw/zinc/38/31/85/347383185.db2.gz ZVRSOTBGBJUPQJ-PRJMDXOYSA-N 0 0 196.254 0.215 10 0 ACAERN CNS(=O)(=O)C[C@@H]1CCC1(F)F 631640365 347383489 /nfs/dbraw/zinc/38/34/89/347383489.db2.gz XAIVDKHGSCGVOI-YFKPBYRVSA-N 0 0 199.222 0.581 10 0 ACAERN CNS(=O)(=O)CC1(OC)CCC1 631637959 347383580 /nfs/dbraw/zinc/38/35/80/347383580.db2.gz HYSQCTVFTIIRPQ-UHFFFAOYSA-N 0 0 193.268 0.105 10 0 ACAERN CNS(=O)(=O)C1(C(C)C)CC1 631640013 347383737 /nfs/dbraw/zinc/38/37/37/347383737.db2.gz TZMAYSROHIFWIJ-UHFFFAOYSA-N 0 0 177.269 0.724 10 0 ACAERN NS(=O)(=O)C[C@H]1CCC1(F)F 631649219 347383860 /nfs/dbraw/zinc/38/38/60/347383860.db2.gz XAKSWWWHHBLTGU-SCSAIBSYSA-N 0 0 185.195 0.320 10 0 ACAERN CNS(=O)(=O)C[C@H]1CCC1(F)F 631640362 347383890 /nfs/dbraw/zinc/38/38/90/347383890.db2.gz XAIVDKHGSCGVOI-RXMQYKEDSA-N 0 0 199.222 0.581 10 0 ACAERN CNS(=O)(=O)CCOC(C)(C)C 631638797 347383906 /nfs/dbraw/zinc/38/39/06/347383906.db2.gz RFUNXXQJKRYYDD-UHFFFAOYSA-N 0 0 195.284 0.351 10 0 ACAERN NS(=O)(=O)C[C@@H]1CCC1(F)F 631649218 347383913 /nfs/dbraw/zinc/38/39/13/347383913.db2.gz XAKSWWWHHBLTGU-BYPYZUCNSA-N 0 0 185.195 0.320 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)N2CC(O)C2)[C@@H](C)O1 631772649 347387717 /nfs/dbraw/zinc/38/77/17/347387717.db2.gz LLVTWGADFHLURB-ZXFLCMHBSA-N 0 0 199.250 0.003 10 0 ACAERN C[C@@H]1C[C@H](C(=O)N2CC(O)C2)[C@@H](C)O1 631772646 347387884 /nfs/dbraw/zinc/38/78/84/347387884.db2.gz LLVTWGADFHLURB-BHNWBGBOSA-N 0 0 199.250 0.003 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1C(=O)N1CC(O)C1 631772647 347388166 /nfs/dbraw/zinc/38/81/66/347388166.db2.gz LLVTWGADFHLURB-BKPPORCPSA-N 0 0 199.250 0.003 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1C(=O)N1CC(O)C1 631772648 347388267 /nfs/dbraw/zinc/38/82/67/347388267.db2.gz LLVTWGADFHLURB-FJXKBIBVSA-N 0 0 199.250 0.003 10 0 ACAERN Cc1conc1C(=O)N(C)[C@@H](C)CO 632085868 347394442 /nfs/dbraw/zinc/39/44/42/347394442.db2.gz XXMIJZZJJCUHHI-ZETCQYMHSA-N 0 0 198.222 0.436 10 0 ACAERN Cc1conc1C(=O)NC1(CO)CC1 632085597 347394503 /nfs/dbraw/zinc/39/45/03/347394503.db2.gz PTGXNQFXPMKXIT-UHFFFAOYSA-N 0 0 196.206 0.238 10 0 ACAERN C[C@@H](CO)N(C)C(=O)C1CSC1 632085617 347394608 /nfs/dbraw/zinc/39/46/08/347394608.db2.gz QHSGPIXPNBULAV-LURJTMIESA-N 0 0 189.280 0.189 10 0 ACAERN CCc1nc(CCCCC(N)=O)no1 632191005 347395241 /nfs/dbraw/zinc/39/52/41/347395241.db2.gz MGJYEPXOZYJILF-UHFFFAOYSA-N 0 0 197.238 0.830 10 0 ACAERN CC(C)NC(=O)N(C1CC1)C1COC1 632377909 347395686 /nfs/dbraw/zinc/39/56/86/347395686.db2.gz POOWYTOVIZEAPG-UHFFFAOYSA-N 0 0 198.266 0.968 10 0 ACAERN Nc1cccnc1C(=O)N1CC(F)C1 632413677 347395922 /nfs/dbraw/zinc/39/59/22/347395922.db2.gz JPFMUPWKXPUZOI-UHFFFAOYSA-N 0 0 195.197 0.458 10 0 ACAERN O=C(CC1CSC1)N1CC(F)C1 632415115 347395976 /nfs/dbraw/zinc/39/59/76/347395976.db2.gz STZVKZWZRXAKSR-UHFFFAOYSA-N 0 0 189.255 0.920 10 0 ACAERN CC1(S(=O)(=O)N2CC=CC2)CC1 632444456 347396352 /nfs/dbraw/zinc/39/63/52/347396352.db2.gz CZAHEMWNSWHPHH-UHFFFAOYSA-N 0 0 187.264 0.741 10 0 ACAERN CC(=O)N1CCC(=O)C[C@@H]1C1CC1 632464662 347396357 /nfs/dbraw/zinc/39/63/57/347396357.db2.gz UZMARLUZLHJRLN-SNVBAGLBSA-N 0 0 181.235 0.976 10 0 ACAERN O=S(=O)(CCCF)N1CC=CC1 632443935 347396437 /nfs/dbraw/zinc/39/64/37/347396437.db2.gz HCLMOTXQMCPAAV-UHFFFAOYSA-N 0 0 193.243 0.548 10 0 ACAERN O=S(=O)(CC1CC1)N1CC=CC1 632444247 347396442 /nfs/dbraw/zinc/39/64/42/347396442.db2.gz UYCQDBZDJMAQAC-UHFFFAOYSA-N 0 0 187.264 0.598 10 0 ACAERN CC(=O)N1CCC(=O)C[C@H]1C1CC1 632464661 347396446 /nfs/dbraw/zinc/39/64/46/347396446.db2.gz UZMARLUZLHJRLN-JTQLQIEISA-N 0 0 181.235 0.976 10 0 ACAERN O=S(=O)(C1CC1)N1CC=CC1 632443866 347396479 /nfs/dbraw/zinc/39/64/79/347396479.db2.gz DKBJYYXAPGXWGA-UHFFFAOYSA-N 0 0 173.237 0.350 10 0 ACAERN CS(=O)(=O)N[C@@H]1C[C@H]1C1CCC1 632492320 347396688 /nfs/dbraw/zinc/39/66/88/347396688.db2.gz CBWHOZOMEBPLIX-JGVFFNPUSA-N 0 0 189.280 0.724 10 0 ACAERN CC(C)(F)CNS(C)(=O)=O 632608912 347397015 /nfs/dbraw/zinc/39/70/15/347397015.db2.gz LURQGYQGMYDSHY-UHFFFAOYSA-N 0 0 169.221 0.284 10 0 ACAERN CN(C)S(=O)(=O)NCC(C)(C)F 632609197 347397034 /nfs/dbraw/zinc/39/70/34/347397034.db2.gz YQWGAQJRCJIJQQ-UHFFFAOYSA-N 0 0 198.263 0.131 10 0 ACAERN CS(=O)(=O)N[C@H]1CCCC12CC2 632613414 347397099 /nfs/dbraw/zinc/39/70/99/347397099.db2.gz NRFXIENFCUINGY-ZETCQYMHSA-N 0 0 189.280 0.868 10 0 ACAERN CC(C)(F)CNS(=O)(=O)C1CC1 632609039 347397132 /nfs/dbraw/zinc/39/71/32/347397132.db2.gz QXMBNOZTRLLDIC-UHFFFAOYSA-N 0 0 195.259 0.816 10 0 ACAERN CCS(=O)(=O)NCC(C)(C)F 632608949 347397142 /nfs/dbraw/zinc/39/71/42/347397142.db2.gz NLZJWJZJKASGKU-UHFFFAOYSA-N 0 0 183.248 0.674 10 0 ACAERN CCNS(=O)(=O)NCC(C)(C)F 632609231 347397202 /nfs/dbraw/zinc/39/72/02/347397202.db2.gz ZZFYDUQWEJJRSQ-UHFFFAOYSA-N 0 0 198.263 0.178 10 0 ACAERN CS(=O)(=O)N[C@@H]1CCCC12CC2 632613413 347397220 /nfs/dbraw/zinc/39/72/20/347397220.db2.gz NRFXIENFCUINGY-SSDOTTSWSA-N 0 0 189.280 0.868 10 0 ACAERN CS(=O)(=O)N[C@@]12CCCC[C@@H]1C2 632654015 347397649 /nfs/dbraw/zinc/39/76/49/347397649.db2.gz OZHTVBINEFYQAC-HTQZYQBOSA-N 0 0 189.280 0.868 10 0 ACAERN CS(=O)(=O)N[C@]12CCCC[C@H]1C2 632654018 347397679 /nfs/dbraw/zinc/39/76/79/347397679.db2.gz OZHTVBINEFYQAC-YUMQZZPRSA-N 0 0 189.280 0.868 10 0 ACAERN CC(=O)N(C)[C@H]1CCCCN(C)C1=O 632662100 347397691 /nfs/dbraw/zinc/39/76/91/347397691.db2.gz SPQJQIOYAYQGHE-VIFPVBQESA-N 0 0 198.266 0.476 10 0 ACAERN CC(=O)N(C)[C@@H]1CCCCN(C)C1=O 632662099 347397797 /nfs/dbraw/zinc/39/77/97/347397797.db2.gz SPQJQIOYAYQGHE-SECBINFHSA-N 0 0 198.266 0.476 10 0 ACAERN CCC(=O)NC1(C)COC1 632664349 347397832 /nfs/dbraw/zinc/39/78/32/347397832.db2.gz AFTDVBRAQSIUTB-UHFFFAOYSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@@H]1C[C@H]1NS(=O)(=O)C1(C)CC1 632630351 347397915 /nfs/dbraw/zinc/39/79/15/347397915.db2.gz JTCYHHKDJLROSF-RNFRBKRXSA-N 0 0 189.280 0.867 10 0 ACAERN CC[C@@H](NC(C)=O)C(=O)N[C@@H]1C[C@H]1C 632939983 347399225 /nfs/dbraw/zinc/39/92/25/347399225.db2.gz AURWILVODIAABF-FTLITQJKSA-N 0 0 198.266 0.426 10 0 ACAERN CC1CN(C(=O)c2ncccc2N)C1 632766906 347398283 /nfs/dbraw/zinc/39/82/83/347398283.db2.gz HSTAKMZQVYJSAC-UHFFFAOYSA-N 0 0 191.234 0.756 10 0 ACAERN CC(=O)NCC(C)(C)n1cccn1 632735109 347398309 /nfs/dbraw/zinc/39/83/09/347398309.db2.gz IAIIHINYPIVBNE-UHFFFAOYSA-N 0 0 181.239 0.754 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)Cc1nnc[nH]1 632804500 347398334 /nfs/dbraw/zinc/39/83/34/347398334.db2.gz VQICPKAAFPJFKL-BQBZGAKWSA-N 0 0 194.238 0.357 10 0 ACAERN CCNC(=O)N[C@@H](C)c1cnccn1 632729431 347398344 /nfs/dbraw/zinc/39/83/44/347398344.db2.gz HJAWERPWFLZDHK-ZETCQYMHSA-N 0 0 194.238 0.857 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)Cc1nnc[nH]1 632804502 347398371 /nfs/dbraw/zinc/39/83/71/347398371.db2.gz VQICPKAAFPJFKL-RNFRBKRXSA-N 0 0 194.238 0.357 10 0 ACAERN CC[C@@H](NC(C)=O)C(=O)N1CC(C)C1 632766901 347398396 /nfs/dbraw/zinc/39/83/96/347398396.db2.gz HPKYDFDWXXNMQE-SECBINFHSA-N 0 0 198.266 0.379 10 0 ACAERN CC(C)CNC(=O)[C@@]1(N)CC1(F)F 632811600 347398406 /nfs/dbraw/zinc/39/84/06/347398406.db2.gz DPQOPZRSDVFTHS-ZETCQYMHSA-N 0 0 192.209 0.495 10 0 ACAERN CC(=O)NCC(C)(C)n1ccnc1 632733523 347398435 /nfs/dbraw/zinc/39/84/35/347398435.db2.gz VYZILSQJTUSULK-UHFFFAOYSA-N 0 0 181.239 0.754 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)Cc1nnc[nH]1 632804501 347398465 /nfs/dbraw/zinc/39/84/65/347398465.db2.gz VQICPKAAFPJFKL-KNVOCYPGSA-N 0 0 194.238 0.357 10 0 ACAERN CC(C)CNC(=O)[C@]1(N)CC1(F)F 632811598 347398474 /nfs/dbraw/zinc/39/84/74/347398474.db2.gz DPQOPZRSDVFTHS-SSDOTTSWSA-N 0 0 192.209 0.495 10 0 ACAERN CC1(F)CN(C(=O)C2CSC2)C1 632803902 347398476 /nfs/dbraw/zinc/39/84/76/347398476.db2.gz KUHSLBQXYRERSG-UHFFFAOYSA-N 0 0 189.255 0.920 10 0 ACAERN CC1(F)CN(C(=O)CCCCO)C1 632804235 347398551 /nfs/dbraw/zinc/39/85/51/347398551.db2.gz TUURKQGXMMLOEP-UHFFFAOYSA-N 0 0 189.230 0.719 10 0 ACAERN CC1CN(C(=O)C2CSC2)C1 632768042 347398567 /nfs/dbraw/zinc/39/85/67/347398567.db2.gz XYDLIOCXBKIPRD-UHFFFAOYSA-N 0 0 171.265 0.828 10 0 ACAERN CC1CN(C(=O)c2c[nH]c(=O)n2C)C1 632766770 347398582 /nfs/dbraw/zinc/39/85/82/347398582.db2.gz FJBHKQDOJKDICY-UHFFFAOYSA-N 0 0 195.222 0.218 10 0 ACAERN CC[C@H](NC(C)=O)C(=O)N1CC(C)C1 632766903 347398607 /nfs/dbraw/zinc/39/86/07/347398607.db2.gz HPKYDFDWXXNMQE-VIFPVBQESA-N 0 0 198.266 0.379 10 0 ACAERN O=C(N[C@@H]1[C@H]2COC[C@H]21)C1CSC1 632819640 347399015 /nfs/dbraw/zinc/39/90/15/347399015.db2.gz ULMXTVPNJTZPRS-JIGDXULJSA-N 0 0 199.275 0.110 10 0 ACAERN CCCCNC(=O)[C@@]1(N)CC1(F)F 632816603 347399017 /nfs/dbraw/zinc/39/90/17/347399017.db2.gz HNTLZWQUOWOBQR-ZETCQYMHSA-N 0 0 192.209 0.639 10 0 ACAERN O=C(CC1CSC1)NCCF 632843546 347399050 /nfs/dbraw/zinc/39/90/50/347399050.db2.gz DQZIYAMZYUWJNP-UHFFFAOYSA-N 0 0 177.244 0.825 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1C(=O)NCCF 632843876 347399055 /nfs/dbraw/zinc/39/90/55/347399055.db2.gz GGMTXDHBDXKGDJ-GJMOJQLCSA-N 0 0 189.230 0.886 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)NCCF)[C@@H](C)O1 632843874 347399062 /nfs/dbraw/zinc/39/90/62/347399062.db2.gz GGMTXDHBDXKGDJ-BWZBUEFSSA-N 0 0 189.230 0.886 10 0 ACAERN CCN(C)C(=O)[C@@]1(N)CC1(F)F 632816089 347399109 /nfs/dbraw/zinc/39/91/09/347399109.db2.gz BBOBHEQCPVJEAJ-LURJTMIESA-N 0 0 178.182 0.201 10 0 ACAERN CCN(C)C(=O)[C@]1(N)CC1(F)F 632816090 347399122 /nfs/dbraw/zinc/39/91/22/347399122.db2.gz BBOBHEQCPVJEAJ-ZCFIWIBFSA-N 0 0 178.182 0.201 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1C(=O)NCCF 632843875 347399125 /nfs/dbraw/zinc/39/91/25/347399125.db2.gz GGMTXDHBDXKGDJ-CSMHCCOUSA-N 0 0 189.230 0.886 10 0 ACAERN C[C@@H]1C[C@H](C(=O)NCCF)[C@@H](C)O1 632843877 347399150 /nfs/dbraw/zinc/39/91/50/347399150.db2.gz GGMTXDHBDXKGDJ-PRJMDXOYSA-N 0 0 189.230 0.886 10 0 ACAERN CCCCNC(=O)[C@]1(N)CC1(F)F 632816602 347399170 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CC(=O)c1cn(Cc2cc[nH]n2)nn1 641049912 347560668 /nfs/dbraw/zinc/56/06/68/347560668.db2.gz WQKLGVHTZKTBRP-UHFFFAOYSA-N 0 0 191.194 0.252 10 0 ACAERN CCOCc1cn(C[C@H](C)OC)nn1 641079086 347561188 /nfs/dbraw/zinc/56/11/88/347561188.db2.gz CFKCWLBVHASZKT-QMMMGPOBSA-N 0 0 199.254 0.850 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc(CCCO)nn1 641082002 347561262 /nfs/dbraw/zinc/56/12/62/347561262.db2.gz OLFAYCPPBQSOIG-BDAKNGLRSA-N 0 0 195.266 0.859 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc(CCO)nn1 641081430 347561304 /nfs/dbraw/zinc/56/13/04/347561304.db2.gz MCNXDAXDNCYWNO-SFYZADRCSA-N 0 0 181.239 0.469 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc(CCCO)nn1 641082004 347561315 /nfs/dbraw/zinc/56/13/15/347561315.db2.gz OLFAYCPPBQSOIG-IUCAKERBSA-N 0 0 195.266 0.859 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc(CCO)nn1 641081428 347561339 /nfs/dbraw/zinc/56/13/39/347561339.db2.gz MCNXDAXDNCYWNO-HTQZYQBOSA-N 0 0 181.239 0.469 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc(CCO)nn1 641081429 347561381 /nfs/dbraw/zinc/56/13/81/347561381.db2.gz MCNXDAXDNCYWNO-JGVFFNPUSA-N 0 0 181.239 0.469 10 0 ACAERN CCOCc1cn(C[C@@H](C)OC)nn1 641079085 347561496 /nfs/dbraw/zinc/56/14/96/347561496.db2.gz CFKCWLBVHASZKT-MRVPVSSYSA-N 0 0 199.254 0.850 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc(CCO)nn1 641081431 347561557 /nfs/dbraw/zinc/56/15/57/347561557.db2.gz MCNXDAXDNCYWNO-YUMQZZPRSA-N 0 0 181.239 0.469 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc(CCCO)nn1 641082005 347561572 /nfs/dbraw/zinc/56/15/72/347561572.db2.gz OLFAYCPPBQSOIG-RKDXNWHRSA-N 0 0 195.266 0.859 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc(CCCO)nn1 641082003 347561585 /nfs/dbraw/zinc/56/15/85/347561585.db2.gz OLFAYCPPBQSOIG-DTWKUNHWSA-N 0 0 195.266 0.859 10 0 ACAERN CCn1cc(CN2CCCC2)nn1 641187258 347561953 /nfs/dbraw/zinc/56/19/53/347561953.db2.gz HNLHEBBQJYFCTG-UHFFFAOYSA-N 0 0 180.255 0.894 10 0 ACAERN C[C@H]1CCN1C(=O)CC(C)(C)O 641239422 347562772 /nfs/dbraw/zinc/56/27/72/347562772.db2.gz AAOYCZCQSFWBIU-ZETCQYMHSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@@H]1CCN1C(=O)CC(C)(C)O 641239421 347563035 /nfs/dbraw/zinc/56/30/35/347563035.db2.gz AAOYCZCQSFWBIU-SSDOTTSWSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@@H]1CCN1C(=O)c1ccn(C)n1 641240120 347563381 /nfs/dbraw/zinc/56/33/81/347563381.db2.gz CQSGEHGVMNBDFP-SSDOTTSWSA-N 0 0 179.223 0.655 10 0 ACAERN C[C@@H]1CCN1C(=O)c1ccnn1C 641239695 347563400 /nfs/dbraw/zinc/56/34/00/347563400.db2.gz APKSULBXMZFYPL-SSDOTTSWSA-N 0 0 179.223 0.655 10 0 ACAERN C[C@H]1CCN1C(=O)c1ccn(C)n1 641240121 347563412 /nfs/dbraw/zinc/56/34/12/347563412.db2.gz CQSGEHGVMNBDFP-ZETCQYMHSA-N 0 0 179.223 0.655 10 0 ACAERN C[C@H]1CCN1C(=O)Cc1cnn(C)c1 641240540 347563446 /nfs/dbraw/zinc/56/34/46/347563446.db2.gz GBFRPLBPBCASLP-QMMMGPOBSA-N 0 0 193.250 0.583 10 0 ACAERN C[C@@H]1CCN1C(=O)Cc1cnn(C)c1 641240539 347563452 /nfs/dbraw/zinc/56/34/52/347563452.db2.gz GBFRPLBPBCASLP-MRVPVSSYSA-N 0 0 193.250 0.583 10 0 ACAERN C[C@H]1CCN1C(=O)Cc1cc[nH]n1 641240011 347563457 /nfs/dbraw/zinc/56/34/57/347563457.db2.gz FDZCTLQJUSSIBC-ZETCQYMHSA-N 0 0 179.223 0.573 10 0 ACAERN C[C@H]1CCN1C(=O)C(C)(C)C(N)=O 641240261 347563486 /nfs/dbraw/zinc/56/34/86/347563486.db2.gz HIXIOWXLSHGKGR-LURJTMIESA-N 0 0 184.239 0.119 10 0 ACAERN C[C@@H]1CCN1C(=O)Cc1cc[nH]n1 641240010 347563493 /nfs/dbraw/zinc/56/34/93/347563493.db2.gz FDZCTLQJUSSIBC-SSDOTTSWSA-N 0 0 179.223 0.573 10 0 ACAERN C[C@@H]1CCN1C(=O)c1cocn1 641240156 347563516 /nfs/dbraw/zinc/56/35/16/347563516.db2.gz DGRAIJYARZIKRJ-ZCFIWIBFSA-N 0 0 166.180 0.909 10 0 ACAERN C[C@H]1CCN1C(=O)c1ccnn1C 641239696 347563574 /nfs/dbraw/zinc/56/35/74/347563574.db2.gz APKSULBXMZFYPL-ZETCQYMHSA-N 0 0 179.223 0.655 10 0 ACAERN C[C@H]1CCN1C(=O)c1cocn1 641240155 347563583 /nfs/dbraw/zinc/56/35/83/347563583.db2.gz DGRAIJYARZIKRJ-LURJTMIESA-N 0 0 166.180 0.909 10 0 ACAERN Cc1cnn(CC(=O)N2CC[C@H]2C)c1 641240549 347563607 /nfs/dbraw/zinc/56/36/07/347563607.db2.gz GFEGXQGMWATQBE-SECBINFHSA-N 0 0 193.250 0.812 10 0 ACAERN C[C@@H]1CCN1C(=O)C(C)(C)C(N)=O 641240262 347563708 /nfs/dbraw/zinc/56/37/08/347563708.db2.gz HIXIOWXLSHGKGR-ZCFIWIBFSA-N 0 0 184.239 0.119 10 0 ACAERN Cc1cnn(CC(=O)N2CC[C@@H]2C)c1 641240550 347563747 /nfs/dbraw/zinc/56/37/47/347563747.db2.gz GFEGXQGMWATQBE-VIFPVBQESA-N 0 0 193.250 0.812 10 0 ACAERN C[C@@H]1CCN1C(=O)Cc1cncn1C 641240794 347564078 /nfs/dbraw/zinc/56/40/78/347564078.db2.gz AHCSYWSRTARUQI-MRVPVSSYSA-N 0 0 193.250 0.583 10 0 ACAERN C[C@H]1CCN1C(=O)Cc1cncn1C 641240795 347564346 /nfs/dbraw/zinc/56/43/46/347564346.db2.gz AHCSYWSRTARUQI-QMMMGPOBSA-N 0 0 193.250 0.583 10 0 ACAERN C[C@H]1CCN1C(=O)[C@H]1CCN(C)C1=O 641242036 347564760 /nfs/dbraw/zinc/56/47/60/347564760.db2.gz GXNDABMREXLNLG-YUMQZZPRSA-N 0 0 196.250 0.086 10 0 ACAERN C[C@@H]1CCN1C(=O)[C@H]1CCN(C)C1=O 641242035 347564799 /nfs/dbraw/zinc/56/47/99/347564799.db2.gz GXNDABMREXLNLG-SFYZADRCSA-N 0 0 196.250 0.086 10 0 ACAERN C[C@@H]1CCN1C(=O)c1ncc[nH]1 641241612 347564810 /nfs/dbraw/zinc/56/48/10/347564810.db2.gz CJXIWKOXVZZXBA-ZCFIWIBFSA-N 0 0 165.196 0.644 10 0 ACAERN C[C@@H]1CCN1C(=O)[C@@H]1CCN(C)C1=O 641242033 347564840 /nfs/dbraw/zinc/56/48/40/347564840.db2.gz GXNDABMREXLNLG-HTQZYQBOSA-N 0 0 196.250 0.086 10 0 ACAERN C[C@H]1CCN1C(=O)c1ncc[nH]1 641241608 347564842 /nfs/dbraw/zinc/56/48/42/347564842.db2.gz CJXIWKOXVZZXBA-LURJTMIESA-N 0 0 165.196 0.644 10 0 ACAERN C[C@H]1CCN1C(=O)[C@@H]1CCN(C)C1=O 641242034 347564871 /nfs/dbraw/zinc/56/48/71/347564871.db2.gz GXNDABMREXLNLG-JGVFFNPUSA-N 0 0 196.250 0.086 10 0 ACAERN Cc1cncn1CC(=O)N1CC[C@@H]1C 641246970 347567926 /nfs/dbraw/zinc/56/79/26/347567926.db2.gz LHFXPNJJKVXMAC-QMMMGPOBSA-N 0 0 193.250 0.812 10 0 ACAERN C[C@@H]1CCN1C(=O)[C@@H]1[C@H]2COC[C@H]21 641247293 347567953 /nfs/dbraw/zinc/56/79/53/347567953.db2.gz PADDOHCINWILCJ-HXFLIBJXSA-N 0 0 181.235 0.500 10 0 ACAERN C[C@H]1CCN1C(=O)[C@@H]1[C@H]2COC[C@H]21 641247294 347567977 /nfs/dbraw/zinc/56/79/77/347567977.db2.gz PADDOHCINWILCJ-RBXMUDONSA-N 0 0 181.235 0.500 10 0 ACAERN Cc1cn(C)nc1C(=O)N1CC[C@@H]1C 641246575 347567996 /nfs/dbraw/zinc/56/79/96/347567996.db2.gz HFXOJZJDXWCVFM-QMMMGPOBSA-N 0 0 193.250 0.963 10 0 ACAERN Cc1cn(C)nc1C(=O)N1CC[C@H]1C 641246574 347568021 /nfs/dbraw/zinc/56/80/21/347568021.db2.gz HFXOJZJDXWCVFM-MRVPVSSYSA-N 0 0 193.250 0.963 10 0 ACAERN Cc1cncn1CC(=O)N1CC[C@H]1C 641246968 347568035 /nfs/dbraw/zinc/56/80/35/347568035.db2.gz LHFXPNJJKVXMAC-MRVPVSSYSA-N 0 0 193.250 0.812 10 0 ACAERN C[C@H]1CCN1C(=O)COCC(F)F 641248463 347568512 /nfs/dbraw/zinc/56/85/12/347568512.db2.gz UDIBKLVLLSMFRR-LURJTMIESA-N 0 0 193.193 0.889 10 0 ACAERN C[C@H]1CCN1C(=O)c1ncccc1N 641248257 347568519 /nfs/dbraw/zinc/56/85/19/347568519.db2.gz JCXHYWJVMMDNQG-ZETCQYMHSA-N 0 0 191.234 0.898 10 0 ACAERN C[C@@H]1CCN1C(=O)COCC(F)F 641248464 347568522 /nfs/dbraw/zinc/56/85/22/347568522.db2.gz UDIBKLVLLSMFRR-ZCFIWIBFSA-N 0 0 193.193 0.889 10 0 ACAERN C[C@@H]1CCN1C(=O)c1ncccc1N 641248256 347568554 /nfs/dbraw/zinc/56/85/54/347568554.db2.gz JCXHYWJVMMDNQG-SSDOTTSWSA-N 0 0 191.234 0.898 10 0 ACAERN COCCNc1ccncc1F 641248757 347568556 /nfs/dbraw/zinc/56/85/56/347568556.db2.gz CBHNTLNRHUHBFT-UHFFFAOYSA-N 0 0 170.187 0.701 10 0 ACAERN COc1nc(C(=O)N2CC[C@H]2C)co1 641248468 347568566 /nfs/dbraw/zinc/56/85/66/347568566.db2.gz UGKHKGRMPQWJEZ-ZCFIWIBFSA-N 0 0 196.206 0.918 10 0 ACAERN COc1nc(C(=O)N2CC[C@@H]2C)co1 641248467 347568586 /nfs/dbraw/zinc/56/85/86/347568586.db2.gz UGKHKGRMPQWJEZ-LURJTMIESA-N 0 0 196.206 0.918 10 0 ACAERN CC1(C)[C@@H](CS(N)(=O)=O)C1(F)F 641253211 347569224 /nfs/dbraw/zinc/56/92/24/347569224.db2.gz ZUAHTUSSNGVKJD-SCSAIBSYSA-N 0 0 199.222 0.566 10 0 ACAERN CNS(=O)(=O)CC1(C)CCC1 641250284 347569285 /nfs/dbraw/zinc/56/92/85/347569285.db2.gz FQASLVPOGUEUQQ-UHFFFAOYSA-N 0 0 177.269 0.726 10 0 ACAERN CC(C)CNc1nccnc1C(N)=O 641251933 347569299 /nfs/dbraw/zinc/56/92/99/347569299.db2.gz ABJWSJHJSMBWKJ-UHFFFAOYSA-N 0 0 194.238 0.643 10 0 ACAERN CC1(C)[C@H](CS(N)(=O)=O)C1(F)F 641253210 347569454 /nfs/dbraw/zinc/56/94/54/347569454.db2.gz ZUAHTUSSNGVKJD-BYPYZUCNSA-N 0 0 199.222 0.566 10 0 ACAERN C[C@@H](O)CCNc1ccncc1F 641377688 347570545 /nfs/dbraw/zinc/57/05/45/347570545.db2.gz INJBZSLRSYIENE-SSDOTTSWSA-N 0 0 184.214 0.825 10 0 ACAERN Cc1cncnc1N1CC(CCO)C1 641480254 347573774 /nfs/dbraw/zinc/57/37/74/347573774.db2.gz PRZLVTDZANBUCA-UHFFFAOYSA-N 0 0 193.250 0.604 10 0 ACAERN OCC1CN(c2ccncc2F)C1 641487362 347573918 /nfs/dbraw/zinc/57/39/18/347573918.db2.gz PHKIHXPGZUPPKY-UHFFFAOYSA-N 0 0 182.198 0.649 10 0 ACAERN Cn1nnn([C@@H]2C=CCCC2)c1=O 641519443 347574125 /nfs/dbraw/zinc/57/41/25/347574125.db2.gz DZZAVBJWUOBMEY-SSDOTTSWSA-N 0 0 180.211 0.258 10 0 ACAERN Cn1nnn([C@H]2C=CCCC2)c1=O 641519444 347574363 /nfs/dbraw/zinc/57/43/63/347574363.db2.gz DZZAVBJWUOBMEY-ZETCQYMHSA-N 0 0 180.211 0.258 10 0 ACAERN Cc1cncnc1N[C@@H]1[C@H]2COC[C@H]21 641547196 347575513 /nfs/dbraw/zinc/57/55/13/347575513.db2.gz NDTYITGYKSACJI-BRPSZJMVSA-N 0 0 191.234 0.842 10 0 ACAERN Cn1nnn(CCCCCF)c1=O 641534323 347575636 /nfs/dbraw/zinc/57/56/36/347575636.db2.gz DTEKIEODRMVTBE-UHFFFAOYSA-N 0 0 188.206 0.117 10 0 ACAERN CC(C)CCCn1nnn(C)c1=O 641534733 347575677 /nfs/dbraw/zinc/57/56/77/347575677.db2.gz HHEXCIOJEAJPON-UHFFFAOYSA-N 0 0 184.243 0.413 10 0 ACAERN CC(=O)N1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 641551850 347576129 /nfs/dbraw/zinc/57/61/29/347576129.db2.gz DHOKRVXVTZVXOQ-DSYKOEDSSA-N 0 0 184.239 0.130 10 0 ACAERN CC(=O)N1[C@@H](C)[C@H](C)NC(=O)[C@H]1C 641551852 347576135 /nfs/dbraw/zinc/57/61/35/347576135.db2.gz DHOKRVXVTZVXOQ-LYFYHCNISA-N 0 0 184.239 0.130 10 0 ACAERN CC(=O)N1[C@H](C)C(=O)N[C@@H](C)[C@H]1C 641551853 347576186 /nfs/dbraw/zinc/57/61/86/347576186.db2.gz DHOKRVXVTZVXOQ-RRKCRQDMSA-N 0 0 184.239 0.130 10 0 ACAERN Cc1cncnc1N[C@@H]1C[C@H]1CO 641550308 347576212 /nfs/dbraw/zinc/57/62/12/347576212.db2.gz RKXVOFRRSPAVNA-JGVFFNPUSA-N 0 0 179.223 0.578 10 0 ACAERN CC(=O)N1[C@H](C)C(=O)N[C@H](C)[C@H]1C 641551851 347576377 /nfs/dbraw/zinc/57/63/77/347576377.db2.gz DHOKRVXVTZVXOQ-FSDSQADBSA-N 0 0 184.239 0.130 10 0 ACAERN CCS(=O)(=O)NCC1CSC1 641613600 347577790 /nfs/dbraw/zinc/57/77/90/347577790.db2.gz TXJSHBBQPUWRJG-UHFFFAOYSA-N 0 0 195.309 0.289 10 0 ACAERN Cc1cncnc1N1CC(C)(CO)C1 641621594 347578440 /nfs/dbraw/zinc/57/84/40/347578440.db2.gz SALCCPZQNUUQCF-UHFFFAOYSA-N 0 0 193.250 0.604 10 0 ACAERN OCC1CC(Nc2ccncc2F)C1 641672292 347578879 /nfs/dbraw/zinc/57/88/79/347578879.db2.gz CDDSIVSVSRBYFD-UHFFFAOYSA-N 0 0 196.225 0.825 10 0 ACAERN Cc1cncnc1N1CC=CCN1 641675379 347579435 /nfs/dbraw/zinc/57/94/35/347579435.db2.gz ROIHEXQAPKKJDW-UHFFFAOYSA-N 0 0 176.223 0.666 10 0 ACAERN OC1CC(CNc2ccncc2F)C1 641692206 347579490 /nfs/dbraw/zinc/57/94/90/347579490.db2.gz XNPZFXPVTMBWDF-UHFFFAOYSA-N 0 0 196.225 0.825 10 0 ACAERN Cc1ncc(Cn2ccnn2)o1 641713526 347580716 /nfs/dbraw/zinc/58/07/16/347580716.db2.gz IEXDNZYAHOHCMI-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN Cc1ncc(Cn2nnnc2C)o1 641718318 347580749 /nfs/dbraw/zinc/58/07/49/347580749.db2.gz WNSVMQUTYXPTCQ-UHFFFAOYSA-N 0 0 179.183 0.326 10 0 ACAERN Cc1ncc(Cn2cncn2)o1 641715640 347581036 /nfs/dbraw/zinc/58/10/36/347581036.db2.gz PPSGVDNRMBYRCT-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN CC[C@H](C)Cn1ccc(=O)n(C)c1=O 641730489 347581989 /nfs/dbraw/zinc/58/19/89/347581989.db2.gz KFCJYAPTYYOQTL-QMMMGPOBSA-N 0 0 196.250 0.593 10 0 ACAERN CC[C@@H](C)Cn1ccc(=O)n(C)c1=O 641730488 347582027 /nfs/dbraw/zinc/58/20/27/347582027.db2.gz KFCJYAPTYYOQTL-MRVPVSSYSA-N 0 0 196.250 0.593 10 0 ACAERN Cn1c(=O)ccn(CCC2CC2)c1=O 641730206 347582244 /nfs/dbraw/zinc/58/22/44/347582244.db2.gz HLDYZZQWZCRIBM-UHFFFAOYSA-N 0 0 194.234 0.347 10 0 ACAERN CCCCCn1ccc(=O)n(C)c1=O 641730184 347582249 /nfs/dbraw/zinc/58/22/49/347582249.db2.gz GPTAGLKEOUEZRP-UHFFFAOYSA-N 0 0 196.250 0.737 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1ccc(=O)n(C)c1=O 641731187 347582547 /nfs/dbraw/zinc/58/25/47/347582547.db2.gz WNYOHHLIWNEPRV-HTQZYQBOSA-N 0 0 194.234 0.203 10 0 ACAERN C[C@H]1C[C@@H]1Cn1ccc(=O)n(C)c1=O 641731191 347582629 /nfs/dbraw/zinc/58/26/29/347582629.db2.gz WNYOHHLIWNEPRV-JGVFFNPUSA-N 0 0 194.234 0.203 10 0 ACAERN C[C@@H]1C[C@H]1Cn1ccc(=O)n(C)c1=O 641731192 347582685 /nfs/dbraw/zinc/58/26/85/347582685.db2.gz WNYOHHLIWNEPRV-SFYZADRCSA-N 0 0 194.234 0.203 10 0 ACAERN C[C@H]1C[C@H]1Cn1ccc(=O)n(C)c1=O 641731193 347582713 /nfs/dbraw/zinc/58/27/13/347582713.db2.gz WNYOHHLIWNEPRV-YUMQZZPRSA-N 0 0 194.234 0.203 10 0 ACAERN COC[C@H](C)NC(=O)N[C@H]1CC12CC2 641830145 347585594 /nfs/dbraw/zinc/58/55/94/347585594.db2.gz NAEVGVCTJZINFW-YUMQZZPRSA-N 0 0 198.266 0.873 10 0 ACAERN COC[C@H](C)NC(=O)N[C@@H]1CC12CC2 641830143 347585637 /nfs/dbraw/zinc/58/56/37/347585637.db2.gz NAEVGVCTJZINFW-JGVFFNPUSA-N 0 0 198.266 0.873 10 0 ACAERN CC(C)COC[C@H](O)Cn1cnnc1 641937008 347586023 /nfs/dbraw/zinc/58/60/23/347586023.db2.gz KAIMAOYUASQIMV-SECBINFHSA-N 0 0 199.254 0.312 10 0 ACAERN CC(C)COC[C@@H](O)Cn1cnnc1 641937009 347586290 /nfs/dbraw/zinc/58/62/90/347586290.db2.gz KAIMAOYUASQIMV-VIFPVBQESA-N 0 0 199.254 0.312 10 0 ACAERN CC[C@H](CN1C(=O)C[C@@H](C)C1=O)OC 642215203 347590885 /nfs/dbraw/zinc/59/08/85/347590885.db2.gz BZUBWKSOMKWJFQ-HTQZYQBOSA-N 0 0 199.250 0.806 10 0 ACAERN CC[C@@H](CN1C(=O)C[C@H](C)C1=O)OC 642215206 347590901 /nfs/dbraw/zinc/59/09/01/347590901.db2.gz BZUBWKSOMKWJFQ-YUMQZZPRSA-N 0 0 199.250 0.806 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NCc1ccnn1C 642216437 347590921 /nfs/dbraw/zinc/59/09/21/347590921.db2.gz HEVXYPPVYFHMCZ-VXNVDRBHSA-N 0 0 193.250 0.692 10 0 ACAERN Cc1cc(OCC[C@@H](C)O)nn1C 642208251 347590930 /nfs/dbraw/zinc/59/09/30/347590930.db2.gz SHQJNMMXNBOSLM-MRVPVSSYSA-N 0 0 184.239 0.878 10 0 ACAERN C[C@@H]1CN(c2nnnn2C)[C@@H](C)[C@H]1C 642318006 347592560 /nfs/dbraw/zinc/59/25/60/347592560.db2.gz GVQNTDSNEWMFAR-CSMHCCOUSA-N 0 0 195.270 0.691 10 0 ACAERN C[C@@H]1CN(c2nnnn2C)[C@H](C)[C@@H]1C 642318005 347592606 /nfs/dbraw/zinc/59/26/06/347592606.db2.gz GVQNTDSNEWMFAR-BWZBUEFSSA-N 0 0 195.270 0.691 10 0 ACAERN COC1(Cn2c(=O)ncn2C)CCC1 642272944 347592709 /nfs/dbraw/zinc/59/27/09/347592709.db2.gz DKDFNLQVQXUGTJ-UHFFFAOYSA-N 0 0 197.238 0.151 10 0 ACAERN C[C@]1(O)C[C@@H](Nc2ncccn2)C1 642297112 347592741 /nfs/dbraw/zinc/59/27/41/347592741.db2.gz YUUQIMUQSLRKML-OTSSQURYSA-N 0 0 179.223 0.802 10 0 ACAERN C[C@]1(O)C[C@@H](Nc2ncc(F)cn2)C1 642293988 347592813 /nfs/dbraw/zinc/59/28/13/347592813.db2.gz IBGQJWAMYNOLFJ-OTSSQURYSA-N 0 0 197.213 0.941 10 0 ACAERN CCCn1nccc1NC(=O)COC 642269473 347592818 /nfs/dbraw/zinc/59/28/18/347592818.db2.gz FMQGRUYBJYHTAP-UHFFFAOYSA-N 0 0 197.238 0.878 10 0 ACAERN C[C@@H]1CN(c2nnnn2C)[C@H](C)[C@H]1C 642318007 347592879 /nfs/dbraw/zinc/59/28/79/347592879.db2.gz GVQNTDSNEWMFAR-GJMOJQLCSA-N 0 0 195.270 0.691 10 0 ACAERN C[C@@H]1CN(c2nnnn2C)[C@@H](C)[C@@H]1C 642318008 347593443 /nfs/dbraw/zinc/59/34/43/347593443.db2.gz GVQNTDSNEWMFAR-PRJMDXOYSA-N 0 0 195.270 0.691 10 0 ACAERN c1cnn(OCCOCC2CC2)c1 642365267 347593817 /nfs/dbraw/zinc/59/38/17/347593817.db2.gz DOOQJBXMJAUCHK-UHFFFAOYSA-N 0 0 182.223 0.738 10 0 ACAERN CCOCCCOn1cccn1 642365259 347594089 /nfs/dbraw/zinc/59/40/89/347594089.db2.gz CTRYYCJSFPLJMI-UHFFFAOYSA-N 0 0 170.212 0.738 10 0 ACAERN C[C@H](NC(=O)[C@@H]1C[C@H]1C)C(=O)N(C)C 642567217 347595058 /nfs/dbraw/zinc/59/50/58/347595058.db2.gz BZFOVMXJEONHQD-GJMOJQLCSA-N 0 0 198.266 0.235 10 0 ACAERN C[C@H](NC(=O)[C@H]1C[C@H]1C)C(=O)N(C)C 642567215 347595081 /nfs/dbraw/zinc/59/50/81/347595081.db2.gz BZFOVMXJEONHQD-CSMHCCOUSA-N 0 0 198.266 0.235 10 0 ACAERN C[C@H](NC(=O)[C@@H]1C[C@@H]1C)C(=O)N(C)C 642567214 347595479 /nfs/dbraw/zinc/59/54/79/347595479.db2.gz BZFOVMXJEONHQD-BIIVOSGPSA-N 0 0 198.266 0.235 10 0 ACAERN C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N(C)C 642567216 347595517 /nfs/dbraw/zinc/59/55/17/347595517.db2.gz BZFOVMXJEONHQD-FXQIFTODSA-N 0 0 198.266 0.235 10 0 ACAERN O=C1CCC(=O)N1C[C@H]1CCOC1 642606613 347595985 /nfs/dbraw/zinc/59/59/85/347595985.db2.gz CNIWLNBXXBEIBW-SSDOTTSWSA-N 0 0 183.207 0.172 10 0 ACAERN O=C1CCC(=O)N1C[C@@H]1CCOC1 642606614 347596013 /nfs/dbraw/zinc/59/60/13/347596013.db2.gz CNIWLNBXXBEIBW-ZETCQYMHSA-N 0 0 183.207 0.172 10 0 ACAERN CNC(=O)c1ccccc1OCCO 642611508 347596452 /nfs/dbraw/zinc/59/64/52/347596452.db2.gz WYOJMCQPETZNFB-UHFFFAOYSA-N 0 0 195.218 0.417 10 0 ACAERN Cc1nn(C)c(C)c1CCNC(N)=O 642621209 347597300 /nfs/dbraw/zinc/59/73/00/347597300.db2.gz PWOBXBVMQGFOMX-UHFFFAOYSA-N 0 0 196.254 0.248 10 0 ACAERN COCCNC(=O)N1CC(C2CC2)C1 642936386 347605676 /nfs/dbraw/zinc/60/56/76/347605676.db2.gz YCQSWFIBXKMLLA-UHFFFAOYSA-N 0 0 198.266 0.684 10 0 ACAERN O=c1[nH]cnc2c1CSCC2 25972 351267768 /nfs/dbraw/zinc/26/77/68/351267768.db2.gz NAORJNSNFJUGHU-UHFFFAOYSA-N 0 0 168.221 0.559 10 0 ACAERN c1cc(-c2c[nH]nn2)ccn1 27317 351267889 /nfs/dbraw/zinc/26/78/89/351267889.db2.gz KEFBRERBEDJOQZ-UHFFFAOYSA-N 0 0 146.153 0.867 10 0 in-vivo ACAERN c1ccc(-c2cn[nH]n2)nc1 27315 351268527 /nfs/dbraw/zinc/26/85/27/351268527.db2.gz PRQUBDQDCAULSW-UHFFFAOYSA-N 0 0 146.153 0.867 10 0 ACAERN O=c1[nH]c2c(n3ccnc13)CCC2 20519 351268580 /nfs/dbraw/zinc/26/85/80/351268580.db2.gz KCWJNDFIQIVNJT-UHFFFAOYSA-N 0 0 175.191 0.511 10 0 ACAERN c1ccc2c(c1)nnc1nncn12 133527 351270524 /nfs/dbraw/zinc/27/05/24/351270524.db2.gz RZIVOIQAYOABCF-UHFFFAOYSA-N 0 0 171.163 0.673 10 0 ACAERN O=c1ccnc2n1COCS2 103389 351271024 /nfs/dbraw/zinc/27/10/24/351271024.db2.gz ATULCZIXXPHDDU-UHFFFAOYSA-N 0 0 170.193 0.281 10 0 ACAERN CC(C)C[C@H]1NC(=S)NC1=O 180156 351273347 /nfs/dbraw/zinc/27/33/47/351273347.db2.gz NJGWAYXNAOKXQO-RXMQYKEDSA-N 0 0 172.253 0.405 10 0 ACAERN [O-]c1cccc2nonc12 225432 351273835 /nfs/dbraw/zinc/27/38/35/351273835.db2.gz JYVBLAKBEMDPBD-UHFFFAOYSA-N 0 0 136.110 0.928 10 0 ACAERN CC(C)C[C@@H]1NC(=S)NC1=O 180154 351273841 /nfs/dbraw/zinc/27/38/41/351273841.db2.gz NJGWAYXNAOKXQO-YFKPBYRVSA-N 0 0 172.253 0.405 10 0 ACAERN C[C@@H](O)c1nc2ccccc2n1N 343817 351276150 /nfs/dbraw/zinc/27/61/50/351276150.db2.gz ISYQAWGYCQTSQM-ZCFIWIBFSA-N 0 0 177.207 0.803 10 0 ACAERN O=c1c(=O)c2c(F)cccc12 367517 351277300 /nfs/dbraw/zinc/27/73/00/351277300.db2.gz NVLYQFZNYIWKBZ-UHFFFAOYSA-N 0 0 150.108 0.575 10 0 ACAERN O=c1[nH]cc(-c2nccs2)c(=O)[nH]1 481015 351280655 /nfs/dbraw/zinc/28/06/55/351280655.db2.gz FHPHZBUWFWGTHG-UHFFFAOYSA-N 0 0 195.203 0.187 10 0 ACAERN O=c1[nH]cc(-c2ccccn2)c(=O)[nH]1 480993 351281352 /nfs/dbraw/zinc/28/13/52/351281352.db2.gz FOBKVGCKGMWLDD-UHFFFAOYSA-N 0 0 189.174 0.125 10 0 ACAERN OCc1nc(Cc2ccccc2)n[nH]1 1041982 351283916 /nfs/dbraw/zinc/28/39/16/351283916.db2.gz GKJSLRGCRYWLSD-UHFFFAOYSA-N 0 0 189.218 0.888 10 0 ACAERN OC[C@@H]1O[C@@H]1COCc1ccccc1 1613056 351290719 /nfs/dbraw/zinc/29/07/19/351290719.db2.gz KSQBAPLQXNCSOC-WDEREUQCSA-N 0 0 194.230 0.963 10 0 ACAERN O=c1ccn(O)cc1 1731907 351298521 /nfs/dbraw/zinc/29/85/21/351298521.db2.gz NCDOCXYTOYFYHI-UHFFFAOYSA-N 0 0 111.100 0.086 10 0 ACAERN CC(C)CCC(N)=O 1873168 351300363 /nfs/dbraw/zinc/30/03/63/351300363.db2.gz ACMPWZQOUILVFB-UHFFFAOYSA-N 0 0 115.176 0.908 10 0 ACAERN OC[C@@H](O)[C@@H](O)c1ccccc1 2018464 351301346 /nfs/dbraw/zinc/30/13/46/351301346.db2.gz CCFAGRVEHSCROQ-BDAKNGLRSA-N 0 0 168.192 0.073 10 0 ACAERN OC1C2C=CC1C=C2 2040678 351303421 /nfs/dbraw/zinc/30/34/21/351303421.db2.gz YKRVEGFRYRZTEY-UHFFFAOYSA-N 0 0 108.140 0.719 10 0 ACAERN O[C@H]1OCCC1(Cl)Cl 2512403 351308139 /nfs/dbraw/zinc/30/81/39/351308139.db2.gz PDWCSEWSEFCLDJ-VKHMYHEASA-N 0 0 156.996 0.899 10 0 ACAERN OCc1ccc(CO)c(CO)c1 2525137 351309392 /nfs/dbraw/zinc/30/93/92/351309392.db2.gz GURNOUFKCXPLSC-UHFFFAOYSA-N 0 0 168.192 0.164 10 0 ACAERN OCCNc1ccccc1O 2562570 351312225 /nfs/dbraw/zinc/31/22/25/351312225.db2.gz VYHSWZULFYFDMO-UHFFFAOYSA-N 0 0 153.181 0.796 10 0 ACAERN CCOc1c(N2CCCC2)c(=O)c1=O 3126093 351316764 /nfs/dbraw/zinc/31/67/64/351316764.db2.gz BOYLLRZIBXPBDU-UHFFFAOYSA-N 0 0 195.218 0.282 10 0 ACAERN OCCNC(=S)NC1CCCC1 3129200 351317000 /nfs/dbraw/zinc/31/70/00/351317000.db2.gz OIJFHMXBKLRICB-UHFFFAOYSA-N 0 0 188.296 0.385 10 0 ACAERN S=C1NCC2(CCCC2)N1 3635604 351318109 /nfs/dbraw/zinc/31/81/09/351318109.db2.gz XKCULAZNVTWJLC-UHFFFAOYSA-N 0 0 156.254 0.777 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1 4262275 351326651 /nfs/dbraw/zinc/32/66/51/351326651.db2.gz MQQSPQRNCBFBSG-UHNVWZDZSA-N 0 0 175.253 0.901 10 0 in-vitro ACAERN O[C@@H]1OCCC1(Cl)Cl 4262192 351326796 /nfs/dbraw/zinc/32/67/96/351326796.db2.gz PDWCSEWSEFCLDJ-GSVOUGTGSA-N 0 0 156.996 0.899 10 0 ACAERN OC/C=C/C=C/CO 5112520 351337812 /nfs/dbraw/zinc/33/78/12/351337812.db2.gz UALGDSCLDIEGCQ-ZPUQHVIOSA-N 0 0 114.144 0.083 10 0 ACAERN OCSc1ncc[nH]1 5117671 351338555 /nfs/dbraw/zinc/33/85/55/351338555.db2.gz UHOIOYIJACWIBQ-UHFFFAOYSA-N 0 0 130.172 0.452 10 0 ACAERN OC[C@@H](O)CNc1ccccc1 5162458 351339951 /nfs/dbraw/zinc/33/99/51/351339951.db2.gz INHHFZUVCCBNTO-VIFPVBQESA-N 0 0 167.208 0.452 10 0 in-vitro ACAERN O=C1[N-]C(=S)N=C2N=CN=C12 5225668 351340456 /nfs/dbraw/zinc/34/04/56/351340456.db2.gz OYHURHQGPZINAB-UHFFFAOYSA-N 0 0 166.165 0.123 10 0 ACAERN O=NN1CCC[C@H](O)C1 5191228 351340512 /nfs/dbraw/zinc/34/05/12/351340512.db2.gz QCVPQZJTIBYSOX-YFKPBYRVSA-N 0 0 130.147 0.125 10 0 in-vitro ACAERN ON[C@@H]1CCCCC[C@H]1NO 5185042 351340570 /nfs/dbraw/zinc/34/05/70/351340570.db2.gz VLGHBMWYZCMBJO-RNFRBKRXSA-N 0 0 160.217 0.645 10 0 ACAERN OCC1=CCCOC1 5190737 351340712 /nfs/dbraw/zinc/34/07/12/351340712.db2.gz LIDHMZQWCDKALW-UHFFFAOYSA-N 0 0 114.144 0.325 10 0 ACAERN O=NN1CCC[C@@H](O)C1 5191483 351340796 /nfs/dbraw/zinc/34/07/96/351340796.db2.gz QCVPQZJTIBYSOX-RXMQYKEDSA-N 0 0 130.147 0.125 10 0 ACAERN O=NN1CC=CCC1 5190294 351340823 /nfs/dbraw/zinc/34/08/23/351340823.db2.gz KIUHZRUPPGAVPY-UHFFFAOYSA-N 0 0 112.132 0.930 10 0 ACAERN COC(=O)C(NC(C)=O)=C(C)C 5377645 351342425 /nfs/dbraw/zinc/34/24/25/351342425.db2.gz ZJQIJBDRKBNKAP-UHFFFAOYSA-N 0 0 171.196 0.589 10 0 ACAERN Cc1nc(C)c(C)[n+]([O-])c1C 5378052 351342518 /nfs/dbraw/zinc/34/25/18/351342518.db2.gz MRKOVWZAVHJNPG-UHFFFAOYSA-N 0 0 152.197 0.949 10 0 ACAERN Cc1ncn[nH]c1=S 5378049 351342595 /nfs/dbraw/zinc/34/25/95/351342595.db2.gz QWZDCDDBKVERRI-UHFFFAOYSA-N 0 0 127.172 0.843 10 0 ACAERN CN1CCN(NC(=O)C(C)(C)C)CC1 5383558 351343841 /nfs/dbraw/zinc/34/38/41/351343841.db2.gz BUIMDHSAKNWDCP-UHFFFAOYSA-N 0 0 199.298 0.311 10 0 ACAERN OCn1nnnc1-c1ccccc1 5517003 351345208 /nfs/dbraw/zinc/34/52/08/351345208.db2.gz HVFOQQAFRKWOHF-UHFFFAOYSA-N 0 0 176.179 0.290 10 0 ACAERN OC1COC(Cc2ccccc2)OC1 5851109 351347334 /nfs/dbraw/zinc/34/73/34/351347334.db2.gz SCBQUBIXYNMXER-UHFFFAOYSA-N 0 0 194.230 0.963 10 0 endogenous,in-man ACAERN CCO[C@H]1CCC(=O)O1 5840154 351347830 /nfs/dbraw/zinc/34/78/30/351347830.db2.gz RGFKJRWDZOGFEG-ZCFIWIBFSA-N 0 0 130.143 0.686 10 0 endogenous,in-man ACAERN CC[C@@H](C)OCCO 5922389 351348295 /nfs/dbraw/zinc/34/82/95/351348295.db2.gz HUWFDQSAXOIUNP-ZCFIWIBFSA-N 0 0 118.176 0.794 10 0 ACAERN C[C@@]1(CCO)CCOCO1 6067321 351348981 /nfs/dbraw/zinc/34/89/81/351348981.db2.gz OAVPPFPSHUKFPJ-SSDOTTSWSA-N 0 0 146.186 0.522 10 0 ACAERN C[C@@H]1COC[C@@H](C)N1N=O 6031273 351348999 /nfs/dbraw/zinc/34/89/99/351348999.db2.gz YBJOMSMMHPFFHK-PHDIDXHHSA-N 0 0 144.174 0.777 10 0 ACAERN C[C@@H]1C[C@@H](O)O[C@H](C)O1 6031503 351349227 /nfs/dbraw/zinc/34/92/27/351349227.db2.gz XOXZKNZCICKTLL-PBXRRBTRSA-N 0 0 132.159 0.476 10 0 ACAERN O=c1cc[nH]o1 6091600 351349271 /nfs/dbraw/zinc/34/92/71/351349271.db2.gz UBMXBBULKSCXLZ-UHFFFAOYSA-N 0 0 85.062 0.380 10 0 ACAERN c1n[nH]cc1Cc1cn[nH]c1 6091385 351349292 /nfs/dbraw/zinc/34/92/92/351349292.db2.gz VZOORPIHUVKFKA-UHFFFAOYSA-N 0 0 148.169 0.724 10 0 ACAERN C[C@@H]1C[C@H](O)O[C@H](C)O1 6031366 351349434 /nfs/dbraw/zinc/34/94/34/351349434.db2.gz XOXZKNZCICKTLL-HSUXUTPPSA-N 0 0 132.159 0.476 10 0 ACAERN C[C@@H]1CCCN(C=O)C1 6030871 351349445 /nfs/dbraw/zinc/34/94/45/351349445.db2.gz DZFZYIQSJQMOHP-SSDOTTSWSA-N 0 0 127.187 0.875 10 0 ACAERN O=c1cc(O)cco1 6119184 351350345 /nfs/dbraw/zinc/35/03/45/351350345.db2.gz VNZOLPIHDIJPBZ-UHFFFAOYSA-N 0 0 112.084 0.345 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccccn1 6235656 351351396 /nfs/dbraw/zinc/35/13/96/351351396.db2.gz YJKWJVAAWIUIFA-QMMMGPOBSA-N 0 0 166.180 0.340 10 0 ACAERN S=c1[nH][nH]c2c3ncnc-3ncn12 6477044 351352038 /nfs/dbraw/zinc/35/20/38/351352038.db2.gz SHCKJQCSAFWBPS-UHFFFAOYSA-N 0 0 192.207 0.663 10 0 ACAERN CCONC(=O)c1ccco1 6656246 351352296 /nfs/dbraw/zinc/35/22/96/351352296.db2.gz HWQSTZNMZUSGBZ-UHFFFAOYSA-N 0 0 155.153 0.961 10 0 ACAERN OC(O)c1ccccc1 6578890 351352899 /nfs/dbraw/zinc/35/28/99/351352899.db2.gz SNGARVZXPNQWEY-UHFFFAOYSA-N 0 0 124.139 0.670 10 0 ACAERN O=c1[nH]cc(CO)cc1Cl 8698116 351357509 /nfs/dbraw/zinc/35/75/09/351357509.db2.gz PMXFFXUVNPLWNM-UHFFFAOYSA-N 0 0 159.572 0.933 10 0 ACAERN c1cnc(-c2cn[nH]n2)nc1 9339881 351358363 /nfs/dbraw/zinc/35/83/63/351358363.db2.gz AKVRGYUHJCVPHH-UHFFFAOYSA-N 0 0 147.141 0.262 10 0 ACAERN C[C@](C[NH3+])(Cc1ccccn1)C(=O)[O-] 11633086 351359970 /nfs/dbraw/zinc/35/99/70/351359970.db2.gz NACRAFYCXRBTCB-SNVBAGLBSA-N 0 0 194.234 0.674 10 0 ACAERN CCC(=O)NCCc1c[nH]cn1 11638266 351361226 /nfs/dbraw/zinc/36/12/26/351361226.db2.gz ZCCRVHRRNIDUJZ-UHFFFAOYSA-N 0 0 167.212 0.478 10 0 ACAERN CC(C)C(=O)NCCc1c[nH]cn1 11638399 351361339 /nfs/dbraw/zinc/36/13/39/351361339.db2.gz HFYNMFBBOAMPRH-UHFFFAOYSA-N 0 0 181.239 0.724 10 0 ACAERN CCCC(=O)NCCCO 11638325 351361364 /nfs/dbraw/zinc/36/13/64/351361364.db2.gz BXZXQTXKLQAOEF-UHFFFAOYSA-N 0 0 145.202 0.285 10 0 ACAERN CC(C)CN1C[C@H](CO)CC1=O 11893180 351362033 /nfs/dbraw/zinc/36/20/33/351362033.db2.gz AWNBGTMOPRPTKY-MRVPVSSYSA-N 0 0 171.240 0.483 10 0 ACAERN CC(C)CN1C[C@@H](CO)CC1=O 11893176 351362067 /nfs/dbraw/zinc/36/20/67/351362067.db2.gz AWNBGTMOPRPTKY-QMMMGPOBSA-N 0 0 171.240 0.483 10 0 ACAERN OCc1ccccc1Cn1cncn1 12370349 351364474 /nfs/dbraw/zinc/36/44/74/351364474.db2.gz OYFLAXVFVKLQPM-UHFFFAOYSA-N 0 0 189.218 0.819 10 0 in-vitro ACAERN OCc1nc(-c2ccccn2)n[nH]1 12367607 351364620 /nfs/dbraw/zinc/36/46/20/351364620.db2.gz PZZXGXXJZIBBER-UHFFFAOYSA-N 0 0 176.179 0.359 10 0 ACAERN S=c1[nH]nc2n1CCCN2 13125180 351367740 /nfs/dbraw/zinc/36/77/40/351367740.db2.gz FMAKOQDFMDYUPP-UHFFFAOYSA-N 0 0 156.214 0.756 10 0 ACAERN CCOC(=O)[C@H]1CCC[C@H]1NC(C)=O 13347745 351368470 /nfs/dbraw/zinc/36/84/70/351368470.db2.gz BNAAEAXZPBLNFQ-DTWKUNHWSA-N 0 0 199.250 0.854 10 0 ACAERN CC(=O)O[C@H]1CCCC[C@H]1O 13415665 351368768 /nfs/dbraw/zinc/36/87/68/351368768.db2.gz GCPZLJNKHNJVGF-SFYZADRCSA-N 0 0 158.197 0.853 10 0 ACAERN CC(=O)O[C@@H]1CCCC[C@@H]1O 13415659 351369145 /nfs/dbraw/zinc/36/91/45/351369145.db2.gz GCPZLJNKHNJVGF-JGVFFNPUSA-N 0 0 158.197 0.853 10 0 ACAERN CC1=NC2=CN=CNC2=NC1 13513788 351369974 /nfs/dbraw/zinc/36/99/74/351369974.db2.gz SBYULLCZTOOTRN-UHFFFAOYSA-N 0 0 148.169 0.332 10 0 ACAERN O[C@H]1Nc2ccccc2[C@H]1O 13509018 351369982 /nfs/dbraw/zinc/36/99/82/351369982.db2.gz MLCFNGQWWKZFBD-HTQZYQBOSA-N 0 0 151.165 0.464 10 0 in-vitro ACAERN C[C@@H]1CNc2ncncc2N1 13512239 351370097 /nfs/dbraw/zinc/37/00/97/351370097.db2.gz RWPRAJVYKJNMTC-RXMQYKEDSA-N 0 0 150.185 0.703 10 0 ACAERN O=Cc1ccnc(=S)[nH]1 13517203 351370195 /nfs/dbraw/zinc/37/01/95/351370195.db2.gz UNVBYUJTIVXQJU-UHFFFAOYSA-N 0 0 140.167 0.952 10 0 ACAERN CC[C@@H](C(N)=O)N1C(=O)CC[C@@H]1C 13559036 351370970 /nfs/dbraw/zinc/37/09/70/351370970.db2.gz WWPWYRDIZMGSCC-BQBZGAKWSA-N 0 0 184.239 0.261 10 0 ACAERN CN1CNc2ccncc2S1(=O)=O 13555645 351370973 /nfs/dbraw/zinc/37/09/73/351370973.db2.gz QYYONJOYAMSHBJ-UHFFFAOYSA-N 0 0 199.235 0.085 10 0 ACAERN CN1CNc2cccnc2S1(=O)=O 13555670 351371041 /nfs/dbraw/zinc/37/10/41/351371041.db2.gz SSPCVZIUJYQTBP-UHFFFAOYSA-N 0 0 199.235 0.085 10 0 ACAERN CC[C@@H](C(=O)NC)N1CCCC1=O 13559007 351371048 /nfs/dbraw/zinc/37/10/48/351371048.db2.gz HOEOJRHZLXTICZ-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN CC(C)[C@H]1C[C@]1(C[NH3+])C(=O)[O-] 13643095 351371097 /nfs/dbraw/zinc/37/10/97/351371097.db2.gz LUEYOYPNOZUDTC-HTRCEHHLSA-N 0 0 157.213 0.692 10 0 ACAERN CC[C@@H](C(N)=O)N1C(=O)CC[C@H]1C 13559037 351371108 /nfs/dbraw/zinc/37/11/08/351371108.db2.gz WWPWYRDIZMGSCC-RQJHMYQMSA-N 0 0 184.239 0.261 10 0 ACAERN CC[C@@H]1N=C(N)O[C@H]1C 13588712 351371354 /nfs/dbraw/zinc/37/13/54/351371354.db2.gz KHXXSTHNMREFPM-WHFBIAKZSA-N 0 0 128.175 0.498 10 0 ACAERN CC[C@H]1OC(N)=N[C@H]1C 13588705 351371383 /nfs/dbraw/zinc/37/13/83/351371383.db2.gz PDSCDFTZWQFMTC-CRCLSJGQSA-N 0 0 128.175 0.498 10 0 ACAERN c1cncc(-n2cnnn2)c1 13607177 351371566 /nfs/dbraw/zinc/37/15/66/351371566.db2.gz JQGKKTUHZXGATO-UHFFFAOYSA-N 0 0 147.141 0.057 10 0 ACAERN CC[C@@H]1OC(N)=N[C@H]1C 13588711 351371571 /nfs/dbraw/zinc/37/15/71/351371571.db2.gz PDSCDFTZWQFMTC-WHFBIAKZSA-N 0 0 128.175 0.498 10 0 ACAERN CCCN(C(C)=O)[C@H](CC)C(N)=O 13559096 351371634 /nfs/dbraw/zinc/37/16/34/351371634.db2.gz XTNTUPCDDLPMOV-MRVPVSSYSA-N 0 0 186.255 0.509 10 0 ACAERN C[C@@H]1Nc2ncccc2S(=O)(=O)N1 13555584 351371651 /nfs/dbraw/zinc/37/16/51/351371651.db2.gz VVWCMQZVFFXGAN-RXMQYKEDSA-N 0 0 199.235 0.131 10 0 ACAERN CCCCS(=O)(=O)NC1CC1 13938452 351372110 /nfs/dbraw/zinc/37/21/10/351372110.db2.gz JOAVZRABQNEJST-UHFFFAOYSA-N 0 0 177.269 0.868 10 0 ACAERN CCCCCc1c(N)[nH]c(N)nc1=O 13858983 351372704 /nfs/dbraw/zinc/37/27/04/351372704.db2.gz VLPILVBCAHWNBC-UHFFFAOYSA-N 0 0 196.254 0.667 10 0 ACAERN C[C@H](NO)C(=O)OC(C)(C)C 14442605 351373792 /nfs/dbraw/zinc/37/37/92/351373792.db2.gz XAVHWCVPEVDASJ-YFKPBYRVSA-N 0 0 161.201 0.695 10 0 ACAERN COc1ccc(O)c(CCO)c1 14451213 351374033 /nfs/dbraw/zinc/37/40/33/351374033.db2.gz QDWDCLLBONTGIK-UHFFFAOYSA-N 0 0 168.192 0.936 10 0 in-vitro ACAERN Oc1cc(O)c2c[nH]nc2c1 14983066 351375760 /nfs/dbraw/zinc/37/57/60/351375760.db2.gz REEXMLWZQOXOBT-UHFFFAOYSA-N 0 0 150.137 0.974 10 0 ACAERN CCOc1nc(=O)[nH]cc1C 14766960 351375831 /nfs/dbraw/zinc/37/58/31/351375831.db2.gz OXAWHRVAWZHIPY-UHFFFAOYSA-N 0 0 154.169 0.477 10 0 in-vitro ACAERN CCOC(C)(OCC)C(N)=O 14684537 351376155 /nfs/dbraw/zinc/37/61/55/351376155.db2.gz FQXXDYZRDMGONZ-UHFFFAOYSA-N 0 0 161.201 0.261 10 0 ACAERN C[C@@H](ON)C1CC1 14985540 351376570 /nfs/dbraw/zinc/37/65/70/351376570.db2.gz RQCBXRBQKWJKNF-SCSAIBSYSA-N 0 0 101.149 0.675 10 0 ACAERN O[C@H]1CC[C@]2(O)CCO[C@@H]2C1 15274211 351378023 /nfs/dbraw/zinc/37/80/23/351378023.db2.gz BMCMOTVWVYIGFM-RNJXMRFFSA-N 0 0 158.197 0.051 10 0 biogenic ACAERN CCO[N+](=O)[O-] 16893044 351380566 /nfs/dbraw/zinc/38/05/66/351380566.db2.gz IDNUEBSJWINEMI-UHFFFAOYSA-N 0 0 91.066 0.215 10 0 ACAERN CCOc1nc(O)c(CC)c(=O)o1 17150045 351382662 /nfs/dbraw/zinc/38/26/62/351382662.db2.gz TWFDLMJLQJUBMO-UHFFFAOYSA-N 0 0 185.179 0.702 10 0 ACAERN OC[C@H]1O[C@@H]1COCc1ccccc1 17176256 351383021 /nfs/dbraw/zinc/38/30/21/351383021.db2.gz KSQBAPLQXNCSOC-GHMZBOCLSA-N 0 0 194.230 0.963 10 0 ACAERN OCCn1ccnc1C1CC1 18001620 351383629 /nfs/dbraw/zinc/38/36/29/351383629.db2.gz HFQUAKWIOQBIHT-UHFFFAOYSA-N 0 0 152.197 0.753 10 0 ACAERN C[C@@]([NH3+])(CC(F)(F)F)C(=O)[O-] 17404742 351384232 /nfs/dbraw/zinc/38/42/32/351384232.db2.gz YWXHRHONZWWPDD-SCSAIBSYSA-N 0 0 171.118 0.741 10 0 ACAERN Oc1cn2ccnc2cn1 18555977 351385649 /nfs/dbraw/zinc/38/56/49/351385649.db2.gz RUJICUINDKXCMV-UHFFFAOYSA-N 0 0 135.126 0.435 10 0 ACAERN O[C@H]1CCO[C@@H](C2CC2)C1 18879348 351386195 /nfs/dbraw/zinc/38/61/95/351386195.db2.gz IYTBOJFCODEVRE-JGVFFNPUSA-N 0 0 142.198 0.936 10 0 ACAERN O[C@H]1CCO[C@H](C2CC2)C1 18879354 351386439 /nfs/dbraw/zinc/38/64/39/351386439.db2.gz IYTBOJFCODEVRE-YUMQZZPRSA-N 0 0 142.198 0.936 10 0 ACAERN CC(C)CSC[C@H]([NH3+])C(=O)[O-] 19471435 351390809 /nfs/dbraw/zinc/39/08/09/351390809.db2.gz MTNIUVNRJAVELU-LURJTMIESA-N 0 0 177.269 0.788 10 0 ACAERN CCS(=O)(=O)c1ccc(N)nc1 19868409 351395953 /nfs/dbraw/zinc/39/59/53/351395953.db2.gz LCPCWGJHZOXBDY-UHFFFAOYSA-N 0 0 186.236 0.457 10 0 ACAERN CC[C@@H](C)SC[C@H]([NH3+])C(=O)[O-] 20217393 351403268 /nfs/dbraw/zinc/40/32/68/351403268.db2.gz DSBQKLUBRUVBIX-RITPCOANSA-N 0 0 177.269 0.930 10 0 ACAERN CCOc1c(NC2CC2)c(=O)c1=O 21236045 351407986 /nfs/dbraw/zinc/40/79/86/351407986.db2.gz RPOIJTXFDZUIQH-UHFFFAOYSA-N 0 0 181.191 0.256 10 0 ACAERN C[C@@H]1CCC[C@@H](CC(=O)[O-])[NH2+]1 21986813 351409603 /nfs/dbraw/zinc/40/96/03/351409603.db2.gz XKHXDOKDNMAMAP-RQJHMYQMSA-N 0 0 157.213 0.992 10 0 ACAERN C[C@@H]1CCC[C@H](CC(=O)[O-])[NH2+]1 21986817 351409996 /nfs/dbraw/zinc/40/99/96/351409996.db2.gz XKHXDOKDNMAMAP-RNFRBKRXSA-N 0 0 157.213 0.992 10 0 ACAERN CC(C)(O)c1cnn2ccnc2n1 21994018 351410337 /nfs/dbraw/zinc/41/03/37/351410337.db2.gz XHHVTLWUFPBJDH-UHFFFAOYSA-N 0 0 178.195 0.352 10 0 ACAERN CC[C@@H](C)[C@H]1COCC(=O)N1 22063634 351411400 /nfs/dbraw/zinc/41/14/00/351411400.db2.gz GOIZBQWGMLASCM-RNFRBKRXSA-N 0 0 157.213 0.548 10 0 in-vitro ACAERN O=c1cc(O)nc(N2CCCC2)[nH]1 22126811 351412011 /nfs/dbraw/zinc/41/20/11/351412011.db2.gz WHTJTQUPBCWKFQ-UHFFFAOYSA-N 0 0 181.195 0.076 10 0 ACAERN C[C@@H]1CN(C(N)=S)C[C@@H](C)O1 22222470 351413486 /nfs/dbraw/zinc/41/34/86/351413486.db2.gz ONKFTZYXAPKTNF-PHDIDXHHSA-N 0 0 174.269 0.339 10 0 ACAERN C[C@@H]1OCC[C@@]1(O)C1CC1 23798574 351415749 /nfs/dbraw/zinc/41/57/49/351415749.db2.gz LRVGOKQYUNAWPB-XPUUQOCRSA-N 0 0 142.198 0.936 10 0 ACAERN c1ncc2cnncc2n1 24190925 351415805 /nfs/dbraw/zinc/41/58/05/351415805.db2.gz KXNFMBIDXYJDEP-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN c1ncc2ncncc2n1 24190956 351416014 /nfs/dbraw/zinc/41/60/14/351416014.db2.gz JOZPEVMCAKXSEY-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN c1ncc2c(n1)OCOC2 24190225 351416097 /nfs/dbraw/zinc/41/60/97/351416097.db2.gz JEXFNOPDQQERAA-UHFFFAOYSA-N 0 0 138.126 0.343 10 0 ACAERN OC[C@H]1CCc2nccnc21 24317566 351416100 /nfs/dbraw/zinc/41/61/00/351416100.db2.gz LGMXOYSVBVYNRT-ZCFIWIBFSA-N 0 0 150.181 0.499 10 0 ACAERN c1cc2c(cn1)OCOC2 24190208 351416236 /nfs/dbraw/zinc/41/62/36/351416236.db2.gz ZFPROGNEVOILNM-UHFFFAOYSA-N 0 0 137.138 0.948 10 0 ACAERN c1ncc2c(n1)COCO2 24190236 351416304 /nfs/dbraw/zinc/41/63/04/351416304.db2.gz KYCNVDPCMJEXCO-UHFFFAOYSA-N 0 0 138.126 0.343 10 0 ACAERN O=c1[nH]ccn1C1CCC1 23906272 351416313 /nfs/dbraw/zinc/41/63/13/351416313.db2.gz QBLOWYLFUJOQPX-UHFFFAOYSA-N 0 0 138.170 0.901 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1C1CC1 23845938 351416350 /nfs/dbraw/zinc/41/63/50/351416350.db2.gz GKAPXLHIWODYEJ-CAHLUQPWSA-N 0 0 139.198 0.921 10 0 ACAERN OC[C@@H]1CCc2nccnc21 24317561 351416366 /nfs/dbraw/zinc/41/63/66/351416366.db2.gz LGMXOYSVBVYNRT-LURJTMIESA-N 0 0 150.181 0.499 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1C1CC1 23845930 351416368 /nfs/dbraw/zinc/41/63/68/351416368.db2.gz GKAPXLHIWODYEJ-FSPLSTOPSA-N 0 0 139.198 0.921 10 0 ACAERN OCc1ccc2cnccn12 24549741 351416820 /nfs/dbraw/zinc/41/68/20/351416820.db2.gz FYGARHNUBSBSPC-UHFFFAOYSA-N 0 0 148.165 0.827 10 0 ACAERN O=Cn1ccn2nccc12 24343916 351416858 /nfs/dbraw/zinc/41/68/58/351416858.db2.gz DHEDMKADEUKAIM-UHFFFAOYSA-N 0 0 135.126 0.174 10 0 ACAERN OCc1ncc2cnccn12 24550168 351416973 /nfs/dbraw/zinc/41/69/73/351416973.db2.gz HZSSVQCXMWIBAV-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN O=c1cncc2[nH]ccnc1-2 24602577 351417202 /nfs/dbraw/zinc/41/72/02/351417202.db2.gz IYIGSRBPRHULDC-UHFFFAOYSA-N 0 0 147.137 0.730 10 0 ACAERN OCc1cnc2ncccn12 24550606 351417227 /nfs/dbraw/zinc/41/72/27/351417227.db2.gz ZROQQNCXQQKPSG-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN OCc1ccn2ccncc12 24727505 351417232 /nfs/dbraw/zinc/41/72/32/351417232.db2.gz ZLFAHSRIZMYWOY-UHFFFAOYSA-N 0 0 148.165 0.827 10 0 ACAERN O=Cc1ncn2ccncc12 24728764 351417399 /nfs/dbraw/zinc/41/73/99/351417399.db2.gz URSHOQJMAPNIPD-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN OCc1[nH]nc2ccncc12 24554087 351417423 /nfs/dbraw/zinc/41/74/23/351417423.db2.gz FPCNRSDWPNYEAD-UHFFFAOYSA-N 0 0 149.153 0.450 10 0 ACAERN O=Cc1ncn2c1CCC2 24406011 351417431 /nfs/dbraw/zinc/41/74/31/351417431.db2.gz PCZXRMWGEAWFLQ-UHFFFAOYSA-N 0 0 136.154 0.642 10 0 ACAERN O=C1CN=C2N=CC=CN12 26042442 351418333 /nfs/dbraw/zinc/41/83/33/351418333.db2.gz KXANTZPPUZAQAT-UHFFFAOYSA-N 0 0 135.126 0.435 10 0 ACAERN O=c1[nH]c2nc3ccccc3nc2[nH]1 25503243 351418440 /nfs/dbraw/zinc/41/84/40/351418440.db2.gz IUCSHOCKRNTCJS-UHFFFAOYSA-N 0 0 186.174 0.799 10 0 ACAERN c1cnnc(-n2ccnc2)c1 26438494 351418469 /nfs/dbraw/zinc/41/84/69/351418469.db2.gz DGNZNORMLXWZIN-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN O=C1CN=C2C=NC=CN12 26042386 351418541 /nfs/dbraw/zinc/41/85/41/351418541.db2.gz HGMWFNWKPRKEHM-UHFFFAOYSA-N 0 0 135.126 0.435 10 0 ACAERN O=Cc1ccnc2[nH]cnc12 26459835 351418876 /nfs/dbraw/zinc/41/88/76/351418876.db2.gz UHNMCFPOWZCWBU-UHFFFAOYSA-N 0 0 147.137 0.770 10 0 ACAERN ONc1ncccn1 26441007 351419839 /nfs/dbraw/zinc/41/98/39/351419839.db2.gz WWIFHKAHXMPFAE-UHFFFAOYSA-N 0 0 111.104 0.278 10 0 ACAERN ONc1ncc(Cl)cn1 26441010 351419236 /nfs/dbraw/zinc/41/92/36/351419236.db2.gz IKNICNVHLGXZQA-UHFFFAOYSA-N 0 0 145.549 0.931 10 0 ACAERN C[C@@H]1CC[C@H]([NH3+])[C@@H]1C(=O)[O-] 27432619 351420402 /nfs/dbraw/zinc/42/04/02/351420402.db2.gz BOROYIIFTARKLX-NGJCXOISSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)[O-])[C@H]1[NH3+] 27439648 351420415 /nfs/dbraw/zinc/42/04/15/351420415.db2.gz RDEWDYOMQAEUBN-PBXRRBTRSA-N 0 0 143.186 0.444 10 0 ACAERN OCc1c[nH]c(-c2ncc[nH]2)n1 26984103 351420708 /nfs/dbraw/zinc/42/07/08/351420708.db2.gz SPSOZJCOOQUTAH-UHFFFAOYSA-N 0 0 164.168 0.292 10 0 ACAERN O=Cc1ccc2n1C(=O)C=C2 28232739 351420992 /nfs/dbraw/zinc/42/09/92/351420992.db2.gz NOEZWHJENUMXAQ-UHFFFAOYSA-N 0 0 147.133 0.968 10 0 ACAERN OCCNc1nccc2nc[nH]c12 29223026 351421805 /nfs/dbraw/zinc/42/18/05/351421805.db2.gz ZYHFJTJHQIQNLK-UHFFFAOYSA-N 0 0 178.195 0.362 10 0 ACAERN C[C@@H]1C[C@H](O)[C@@H](C)O1 31879922 351422963 /nfs/dbraw/zinc/42/29/63/351422963.db2.gz PCMJRNYEMLQEJG-PBXRRBTRSA-N 0 0 116.160 0.545 10 0 ACAERN O=[S@@]1CCn2ccnc21 31542944 351423080 /nfs/dbraw/zinc/42/30/80/351423080.db2.gz ROQAGDNERRGLPC-VIFPVBQESA-N 0 0 142.183 0.004 10 0 ACAERN O=NC=CNO 31483329 351423489 /nfs/dbraw/zinc/42/34/89/351423489.db2.gz RUFIRPVAEJIIIS-OWOJBTEDSA-N 0 0 88.066 0.203 10 0 ACAERN O=c1[nH]cncc1-c1cccnc1 31571202 351423515 /nfs/dbraw/zinc/42/35/15/351423515.db2.gz MKCROUSWZDOODI-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN C[C@@H]1O[C@H](O)C[C@@H](C)O1 31361096 351423529 /nfs/dbraw/zinc/42/35/29/351423529.db2.gz XOXZKNZCICKTLL-SRQIZXRXSA-N 0 0 132.159 0.476 10 0 ACAERN CC(C)CN1C(=O)CC[C@H](N)C1=O 31992822 351424316 /nfs/dbraw/zinc/42/43/16/351424316.db2.gz SPLRKQCPTSZNTK-ZETCQYMHSA-N 0 0 184.239 0.119 10 0 ACAERN O=[N+]([O-])C=C1NCCCS1 31983764 351424559 /nfs/dbraw/zinc/42/45/59/351424559.db2.gz LZTIMERBDGGAJD-SNAWJCMRSA-N 0 0 160.198 0.789 10 0 in-vitro ACAERN OCc1ccc(N2CCCC2)nn1 31977319 351424777 /nfs/dbraw/zinc/42/47/77/351424777.db2.gz MGMIQKPEFPDGJZ-UHFFFAOYSA-N 0 0 179.223 0.569 10 0 ACAERN Cc1cc(=O)n2c(n1)CCCC2 32167105 351426578 /nfs/dbraw/zinc/42/65/78/351426578.db2.gz WCVUTDNAIJJMSX-UHFFFAOYSA-N 0 0 164.208 0.888 10 0 ACAERN O[C@H]1COc2ccccc2C1 32190354 351427381 /nfs/dbraw/zinc/42/73/81/351427381.db2.gz HBLDKCGIBIGVPC-MRVPVSSYSA-N 0 0 150.177 0.982 10 0 ACAERN C[C@@H]1CCc2[nH]c(=O)[nH]c(=O)c2C1 32205020 351427418 /nfs/dbraw/zinc/42/74/18/351427418.db2.gz ZNZDCMKSVKLRRV-RXMQYKEDSA-N 0 0 180.207 0.188 10 0 ACAERN O=Cc1n[nH]c(-c2ccncc2)n1 32213075 351427665 /nfs/dbraw/zinc/42/76/65/351427665.db2.gz QRXIAHCGICSYLT-UHFFFAOYSA-N 0 0 174.163 0.679 10 0 ACAERN O[C@@H]1COc2ccccc2C1 32190352 351427700 /nfs/dbraw/zinc/42/77/00/351427700.db2.gz HBLDKCGIBIGVPC-QMMMGPOBSA-N 0 0 150.177 0.982 10 0 ACAERN CCOc1n[nH]c2nc[nH]c(=O)c12 32191769 351427929 /nfs/dbraw/zinc/42/79/29/351427929.db2.gz LEFYZFUCRZVPQN-UHFFFAOYSA-N 0 0 180.167 0.045 10 0 ACAERN O=Cc1nc2cc[nH]cc-2n1 32189316 351427960 /nfs/dbraw/zinc/42/79/60/351427960.db2.gz AYHPZVWSPSNAJX-UHFFFAOYSA-N 0 0 147.137 0.770 10 0 ACAERN C[C@@H]1CC(C)(C)NN1 32625266 351429140 /nfs/dbraw/zinc/42/91/40/351429140.db2.gz KFIYRNWFQRDPAG-RXMQYKEDSA-N 0 0 114.192 0.651 10 0 ACAERN O=c1ccsc2ncnn12 33569978 351431126 /nfs/dbraw/zinc/43/11/26/351431126.db2.gz AQQLNIOTBZBFPC-UHFFFAOYSA-N 0 0 153.166 0.151 10 0 ACAERN NC(=O)c1ccc2c(c1)COC2=O 33608528 351431173 /nfs/dbraw/zinc/43/11/73/351431173.db2.gz VOWKISVRIBSFMO-UHFFFAOYSA-N 0 0 177.159 0.456 10 0 ACAERN O=Cc1cccn1CCO 33508917 351431366 /nfs/dbraw/zinc/43/13/66/351431366.db2.gz XKVPBQSDUFXTOD-UHFFFAOYSA-N 0 0 139.154 0.293 10 0 ACAERN CC(=O)O[C@](C)(O)Cl 33505835 351431501 /nfs/dbraw/zinc/43/15/01/351431501.db2.gz QARVIHBQNXOMOY-BYPYZUCNSA-N 0 0 138.550 0.454 10 0 ACAERN CC[C@@H](C)[C@@H]1COCC(=O)N1 33679985 351431726 /nfs/dbraw/zinc/43/17/26/351431726.db2.gz GOIZBQWGMLASCM-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN c1nc(-c2c[nH]cn2)c[nH]1 33804563 351432166 /nfs/dbraw/zinc/43/21/66/351432166.db2.gz XHQBYEXEZXWROH-UHFFFAOYSA-N 0 0 134.142 0.800 10 0 ACAERN CC[C@@H](C)[C@@H]1NC(=S)NC1=O 33844292 351432174 /nfs/dbraw/zinc/43/21/74/351432174.db2.gz RUCNJQZZWDJJOZ-UHNVWZDZSA-N 0 0 172.253 0.405 10 0 ACAERN OC(O)c1cccnc1 33796584 351432230 /nfs/dbraw/zinc/43/22/30/351432230.db2.gz CTZBYLVHJHSEPX-UHFFFAOYSA-N 0 0 125.127 0.065 10 0 ACAERN OCCn1cc[nH]c1=S 33845371 351432241 /nfs/dbraw/zinc/43/22/41/351432241.db2.gz GCNMEFBQSQBIRA-UHFFFAOYSA-N 0 0 144.199 0.538 10 0 ACAERN O=Cc1c[nH]c(=S)[nH]1 33844790 351432349 /nfs/dbraw/zinc/43/23/49/351432349.db2.gz QSSPISQBGDMEQS-UHFFFAOYSA-N 0 0 128.156 0.885 10 0 ACAERN OC(O)c1ccccn1 33804374 351432422 /nfs/dbraw/zinc/43/24/22/351432422.db2.gz UAPCKORZDAFJAB-UHFFFAOYSA-N 0 0 125.127 0.065 10 0 ACAERN CC(C)C[C@@H]1CC(=O)CC(=O)N1 33798788 351432426 /nfs/dbraw/zinc/43/24/26/351432426.db2.gz VZCBIIIEAPQTIJ-SSDOTTSWSA-N 0 0 169.224 0.880 10 0 ACAERN CC[C@@H](C)[C@@H]1NC(=O)C(C)(C)NC1=O 33807368 351432435 /nfs/dbraw/zinc/43/24/35/351432435.db2.gz GHONRHVWRNHNII-RQJHMYQMSA-N 0 0 198.266 0.426 10 0 ACAERN CC[C@@H](C)[C@H]1NC(=O)C(C)(C)NC1=O 33807366 351432531 /nfs/dbraw/zinc/43/25/31/351432531.db2.gz GHONRHVWRNHNII-RNFRBKRXSA-N 0 0 198.266 0.426 10 0 ACAERN CC(C)C[C@H]1CC(=O)CC(=O)N1 33798789 351432579 /nfs/dbraw/zinc/43/25/79/351432579.db2.gz VZCBIIIEAPQTIJ-ZETCQYMHSA-N 0 0 169.224 0.880 10 0 ACAERN CC[C@@H](C)[C@H]1NC(=S)NC1=O 33844290 351432614 /nfs/dbraw/zinc/43/26/14/351432614.db2.gz RUCNJQZZWDJJOZ-RFZPGFLSSA-N 0 0 172.253 0.405 10 0 ACAERN OC(O)c1ccncc1 33791757 351432751 /nfs/dbraw/zinc/43/27/51/351432751.db2.gz MWSYYKKFGBHLTN-UHFFFAOYSA-N 0 0 125.127 0.065 10 0 ACAERN OCCOc1nc2ccccc2[nH]1 33901643 351433461 /nfs/dbraw/zinc/43/34/61/351433461.db2.gz MWQCNDKZIMEIMB-UHFFFAOYSA-N 0 0 178.191 0.934 10 0 ACAERN c1ncc2ocnc2n1 34060337 351433750 /nfs/dbraw/zinc/43/37/50/351433750.db2.gz UDLYKXSOGKUKHH-UHFFFAOYSA-N 0 0 121.099 0.618 10 0 ACAERN C[C@@H]1CC(=O)CCC1=O 33961362 351433823 /nfs/dbraw/zinc/43/38/23/351433823.db2.gz QRDRHCQVKCDSJY-RXMQYKEDSA-N 0 0 126.155 0.945 10 0 ACAERN C[C@H]1CC(=O)CCC1=O 33961363 351434049 /nfs/dbraw/zinc/43/40/49/351434049.db2.gz QRDRHCQVKCDSJY-YFKPBYRVSA-N 0 0 126.155 0.945 10 0 ACAERN OCc1ccccc1OC[C@H]1CO1 34075971 351434422 /nfs/dbraw/zinc/43/44/22/351434422.db2.gz UKUORLQPIPQXHG-SECBINFHSA-N 0 0 180.203 0.957 10 0 ACAERN OCc1nccn1CC(F)F 34075652 351434429 /nfs/dbraw/zinc/43/44/29/351434429.db2.gz VSNWMXZMMILJKZ-UHFFFAOYSA-N 0 0 162.139 0.641 10 0 ACAERN O=Cc1cnc(F)nc1F 34075484 351434444 /nfs/dbraw/zinc/43/44/44/351434444.db2.gz RZWMRALWLMBMJU-UHFFFAOYSA-N 0 0 144.080 0.567 10 0 ACAERN OCc1ncnn1Cc1ccccc1 34109201 351434667 /nfs/dbraw/zinc/43/46/67/351434667.db2.gz IGIZOEHOBLWJBH-UHFFFAOYSA-N 0 0 189.218 0.819 10 0 ACAERN O=c1ccnc(-c2cccnc2)[nH]1 34100856 351434766 /nfs/dbraw/zinc/43/47/66/351434766.db2.gz RBYRTULDUOUZQC-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN CC(C)CNc1cc(=O)nc(N)[nH]1 34076037 351435127 /nfs/dbraw/zinc/43/51/27/351435127.db2.gz ADUHAZFLHLOTSR-UHFFFAOYSA-N 0 0 182.227 0.420 10 0 ACAERN CC[C@@H](C)[C@@H]1NC(=O)N(C)C1=O 34162735 351435655 /nfs/dbraw/zinc/43/56/55/351435655.db2.gz NDMGOPPSIODSRD-RITPCOANSA-N 0 0 170.212 0.583 10 0 ACAERN O[C@@H]1Cc2ccccc2N1 34173927 351435679 /nfs/dbraw/zinc/43/56/79/351435679.db2.gz GWXABUXUVQEBBW-MRVPVSSYSA-N 0 0 135.166 0.973 10 0 ACAERN CC(C)C[C@](C)(O)CO 34173595 351435805 /nfs/dbraw/zinc/43/58/05/351435805.db2.gz WVDZBDZXQWXZRA-ZETCQYMHSA-N 0 0 132.203 0.776 10 0 ACAERN CC[C@@H](C)[C@H]1NC(=O)N(C)C1=O 34162731 351435834 /nfs/dbraw/zinc/43/58/34/351435834.db2.gz NDMGOPPSIODSRD-PHDIDXHHSA-N 0 0 170.212 0.583 10 0 ACAERN O[C@H]1Cc2ccccc2N1 34173926 351436004 /nfs/dbraw/zinc/43/60/04/351436004.db2.gz GWXABUXUVQEBBW-QMMMGPOBSA-N 0 0 135.166 0.973 10 0 ACAERN CCOc1ncccn1 34122617 351436041 /nfs/dbraw/zinc/43/60/41/351436041.db2.gz AEXIQPQOFKQACC-UHFFFAOYSA-N 0 0 124.143 0.875 10 0 ACAERN O=Cc1coc(C=O)c1 34173925 351436107 /nfs/dbraw/zinc/43/61/07/351436107.db2.gz VZFHZYTUWACMRI-UHFFFAOYSA-N 0 0 124.095 0.905 10 0 ACAERN OCc1cc(Cl)no1 34227183 351436643 /nfs/dbraw/zinc/43/66/43/351436643.db2.gz GOYVQDNFGMZJNQ-UHFFFAOYSA-N 0 0 133.534 0.820 10 0 ACAERN OC1CN(Cc2ccncc2)C1 34224362 351436893 /nfs/dbraw/zinc/43/68/93/351436893.db2.gz YCMKWMIUBZFQIY-UHFFFAOYSA-N 0 0 164.208 0.258 10 0 ACAERN c1cnn(CCn2cncn2)c1 34245930 351436951 /nfs/dbraw/zinc/43/69/51/351436951.db2.gz GEXADLKTBDHOIX-UHFFFAOYSA-N 0 0 163.184 0.175 10 0 ACAERN OC1CN(Cc2ccccn2)C1 34224360 351437090 /nfs/dbraw/zinc/43/70/90/351437090.db2.gz XXNZHTNWFCQAQX-UHFFFAOYSA-N 0 0 164.208 0.258 10 0 ACAERN O=Nc1ncccn1 34286384 351437786 /nfs/dbraw/zinc/43/77/86/351437786.db2.gz FLFZMCJIHCDWKG-UHFFFAOYSA-N 0 0 109.088 0.875 10 0 ACAERN CC(C)C[C@H](C)N1CC(=O)NC1=O 34278708 351437878 /nfs/dbraw/zinc/43/78/78/351437878.db2.gz YFYTVHIRJDSDPJ-ZETCQYMHSA-N 0 0 184.239 0.973 10 0 ACAERN CC(C)C[C@H]1CNCC(=O)N1 34278573 351437976 /nfs/dbraw/zinc/43/79/76/351437976.db2.gz SAVCPAVRQLPSTB-ZETCQYMHSA-N 0 0 156.229 0.121 10 0 ACAERN CC(C)C[C@@H](C)N1CC(=O)NC1=O 34278707 351438071 /nfs/dbraw/zinc/43/80/71/351438071.db2.gz YFYTVHIRJDSDPJ-SSDOTTSWSA-N 0 0 184.239 0.973 10 0 ACAERN OCc1cnc(CO)s1 34278547 351438134 /nfs/dbraw/zinc/43/81/34/351438134.db2.gz CZTWZUYZDZRVJJ-UHFFFAOYSA-N 0 0 145.183 0.128 10 0 ACAERN O=c1ccn(CCF)cc1 34336108 351438899 /nfs/dbraw/zinc/43/88/99/351438899.db2.gz CGDHCGFJXFSMNM-UHFFFAOYSA-N 0 0 141.145 0.818 10 0 ACAERN O=C1N[C@H](O)N(Cl)C(=O)N1Cl 34375942 351438631 /nfs/dbraw/zinc/43/86/31/351438631.db2.gz NCPXZIOKNTXYCI-SFOWXEAESA-N 0 0 199.981 0.017 10 0 ACAERN CC(C)C[C@@H]1CC(=O)NC1=O 34347120 351438790 /nfs/dbraw/zinc/43/87/90/351438790.db2.gz VDLCHRONYAACTR-ZCFIWIBFSA-N 0 0 155.197 0.695 10 0 ACAERN O=C1C=NSC1 34327553 351438910 /nfs/dbraw/zinc/43/89/10/351438910.db2.gz XLECMKZRKWLMJE-UHFFFAOYSA-N 0 0 101.130 0.849 10 0 ACAERN O=C1N[C@@H](O)N(Cl)C(=O)N1Cl 34375940 351439067 /nfs/dbraw/zinc/43/90/67/351439067.db2.gz NCPXZIOKNTXYCI-PVQJCKRUSA-N 0 0 199.981 0.017 10 0 ACAERN CCO[C@H]1C[C@@H](CCO)CO1 34448636 351439612 /nfs/dbraw/zinc/43/96/12/351439612.db2.gz GFNCDXCDNVBBAT-HTQZYQBOSA-N 0 0 160.213 0.768 10 0 ACAERN C[C@@H]1NC(C)(C)N(C)C1=O 34434481 351439649 /nfs/dbraw/zinc/43/96/49/351439649.db2.gz PDZKKILXIJFZOO-YFKPBYRVSA-N 0 0 142.202 0.173 10 0 ACAERN OCCc1ccc2nonc2c1 34437271 351439696 /nfs/dbraw/zinc/43/96/96/351439696.db2.gz KMVJWUAQQDKTAX-UHFFFAOYSA-N 0 0 164.164 0.758 10 0 ACAERN C[C@@H]1CC[C@H]([NH3+])[C@H](C(=O)[O-])C1 34424044 351439764 /nfs/dbraw/zinc/43/97/64/351439764.db2.gz YWSXHKJHGFFXKO-QYNIQEEDSA-N 0 0 157.213 0.835 10 0 ACAERN OCc1cc(Cl)cc(CO)n1 34413598 351439893 /nfs/dbraw/zinc/43/98/93/351439893.db2.gz KNVOMOMGVSFATE-UHFFFAOYSA-N 0 0 173.599 0.720 10 0 ACAERN C[C@@H]1CC[C@@H]([NH3+])[C@H](C(=O)[O-])C1 34424048 351439921 /nfs/dbraw/zinc/43/99/21/351439921.db2.gz YWSXHKJHGFFXKO-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1CCCN1[N+](=O)[O-] 34448152 351439970 /nfs/dbraw/zinc/43/99/70/351439970.db2.gz MRQJFYXRGASGRD-RXMQYKEDSA-N 0 0 130.147 0.662 10 0 ACAERN CN1CCC[C@@H](S(C)(=O)=O)C1 34451310 351440463 /nfs/dbraw/zinc/44/04/63/351440463.db2.gz MBYJOMPQWALMHC-SSDOTTSWSA-N 0 0 177.269 0.125 10 0 ACAERN OC[C@]1(Cc2ccccc2)CO1 34454406 351440483 /nfs/dbraw/zinc/44/04/83/351440483.db2.gz CWEFUDHEQWCJRX-SNVBAGLBSA-N 0 0 164.204 0.990 10 0 ACAERN OC[C@@]1(Cc2ccccc2)CO1 34454407 351440579 /nfs/dbraw/zinc/44/05/79/351440579.db2.gz CWEFUDHEQWCJRX-JTQLQIEISA-N 0 0 164.204 0.990 10 0 ACAERN COC(=O)c1nc2ncccc2n1C 34450164 351440668 /nfs/dbraw/zinc/44/06/68/351440668.db2.gz LNIFVMKZFGUJEH-UHFFFAOYSA-N 0 0 191.190 0.755 10 0 ACAERN CCc1nc(C(N)=O)cs1 34448704 351440735 /nfs/dbraw/zinc/44/07/35/351440735.db2.gz GLYYQQMKWOEPDC-UHFFFAOYSA-N 0 0 156.210 0.804 10 0 ACAERN COCCOc1ccc(C=O)cn1 34452547 351440912 /nfs/dbraw/zinc/44/09/12/351440912.db2.gz JREMGXPAQPMEHI-UHFFFAOYSA-N 0 0 181.191 0.919 10 0 ACAERN O=c1[nH]cc2ccc(O)cn12 34478721 351441406 /nfs/dbraw/zinc/44/14/06/351441406.db2.gz OJPOTWPANGIZCP-UHFFFAOYSA-N 0 0 150.137 0.333 10 0 ACAERN CCOc1ccc[n+]([O-])c1 34476181 351441717 /nfs/dbraw/zinc/44/17/17/351441717.db2.gz BMRPSFFRVWITTG-UHFFFAOYSA-N 0 0 139.154 0.719 10 0 ACAERN c1nsnc1N1CCOCC1 34549027 351442612 /nfs/dbraw/zinc/44/26/12/351442612.db2.gz KTFLPYIJWWZMQP-UHFFFAOYSA-N 0 0 171.225 0.375 10 0 ACAERN CCOc1nc(N)nc2n[nH]cc12 34541834 351442667 /nfs/dbraw/zinc/44/26/67/351442667.db2.gz HHIRKTWNEDZFSM-UHFFFAOYSA-N 0 0 179.183 0.334 10 0 ACAERN C[C@@](O)(CO)Cc1ccccc1 34540300 351442724 /nfs/dbraw/zinc/44/27/24/351442724.db2.gz ORQHQQLUNAKOKO-JTQLQIEISA-N 0 0 166.220 0.972 10 0 ACAERN CC(C)(O)C(=O)c1ccc[nH]1 34574030 351443134 /nfs/dbraw/zinc/44/31/34/351443134.db2.gz CVBISACVQPQPTI-UHFFFAOYSA-N 0 0 153.181 0.968 10 0 ACAERN O=Cc1nc[nH]c1C=O 34572293 351443670 /nfs/dbraw/zinc/44/36/70/351443670.db2.gz MQTWXDGRICWYJK-UHFFFAOYSA-N 0 0 124.099 0.035 10 0 ACAERN CC(C)c1ncnn1C 34572439 351443186 /nfs/dbraw/zinc/44/31/86/351443186.db2.gz UGXMOHLDXFRGHO-UHFFFAOYSA-N 0 0 125.175 0.939 10 0 ACAERN CN(C)c1cn[nH]c(=O)c1Cl 34571627 351443449 /nfs/dbraw/zinc/44/34/49/351443449.db2.gz LVNWBVUKCGPUHT-UHFFFAOYSA-N 0 0 173.603 0.489 10 0 ACAERN Nc1cc(O)cc(O)c1N 34569559 351443497 /nfs/dbraw/zinc/44/34/97/351443497.db2.gz FUIGXUWSBQWVJH-UHFFFAOYSA-N 0 0 140.142 0.262 10 0 ACAERN O=c1[nH]c2cccc(O)c2o1 34594998 351443588 /nfs/dbraw/zinc/44/35/88/351443588.db2.gz XRJHHLMYEZQDKI-UHFFFAOYSA-N 0 0 151.121 0.827 10 0 ACAERN O=S1(=O)Cc2cnoc2C1 34588842 351443607 /nfs/dbraw/zinc/44/36/07/351443607.db2.gz CJCVKWWSYIEXRC-UHFFFAOYSA-N 0 0 159.166 0.103 10 0 ACAERN CC[C@@H](C)[C@](C)([NH3+])C(=O)[O-] 34746080 351444542 /nfs/dbraw/zinc/44/45/42/351444542.db2.gz RSPOGBIHKNKRFJ-VDTYLAMSSA-N 0 0 145.202 0.835 10 0 ACAERN CC[C@@H](C)[C@@](C)([NH3+])C(=O)[O-] 34746083 351444935 /nfs/dbraw/zinc/44/49/35/351444935.db2.gz RSPOGBIHKNKRFJ-IYSWYEEDSA-N 0 0 145.202 0.835 10 0 ACAERN CCOc1nc(N)no1 34617100 351444940 /nfs/dbraw/zinc/44/49/40/351444940.db2.gz JBQGDGAIPVEBRZ-UHFFFAOYSA-N 0 0 129.119 0.051 10 0 ACAERN C[C@@]1(C2CC2)CC(=O)NC1=O 34975150 351446724 /nfs/dbraw/zinc/44/67/24/351446724.db2.gz QQANZJSCZVAXDN-QMMMGPOBSA-N 0 0 153.181 0.449 10 0 ACAERN C[C@@H]1C[C@H]1c1n[nH]c(=S)n1N 34972157 351447065 /nfs/dbraw/zinc/44/70/65/351447065.db2.gz DGVCHYMYGUUOQD-QWWZWVQMSA-N 0 0 170.241 0.778 10 0 ACAERN OCc1ccc(-n2cncn2)c(F)c1 34956855 351447089 /nfs/dbraw/zinc/44/70/89/351447089.db2.gz JPUCDPDIMPBKAU-UHFFFAOYSA-N 0 0 193.181 0.899 10 0 ACAERN C[C@@H]1C[C@@H]1c1n[nH]c(=S)n1N 34972154 351447120 /nfs/dbraw/zinc/44/71/20/351447120.db2.gz DGVCHYMYGUUOQD-DMTCNVIQSA-N 0 0 170.241 0.778 10 0 ACAERN OCC[C@H](O)c1cccnc1 35079879 351448158 /nfs/dbraw/zinc/44/81/58/351448158.db2.gz XFFAGZSKGVYMBR-QMMMGPOBSA-N 0 0 153.181 0.497 10 0 ACAERN OCC[C@@H](O)c1cccnc1 35079877 351448298 /nfs/dbraw/zinc/44/82/98/351448298.db2.gz XFFAGZSKGVYMBR-MRVPVSSYSA-N 0 0 153.181 0.497 10 0 ACAERN CC(C)C[C@H]1CN(C)C(=O)CN1 35270158 351449586 /nfs/dbraw/zinc/44/95/86/351449586.db2.gz UUCLKCBICYZVPW-QMMMGPOBSA-N 0 0 170.256 0.463 10 0 ACAERN CC(C)C[C@@H]1CN(C)C(=O)CN1 35270160 351449722 /nfs/dbraw/zinc/44/97/22/351449722.db2.gz UUCLKCBICYZVPW-MRVPVSSYSA-N 0 0 170.256 0.463 10 0 ACAERN C[C@@H](O)c1ccc2[nH]c(=O)[nH]c2c1 35598601 351450416 /nfs/dbraw/zinc/45/04/16/351450416.db2.gz FYEHLNHUYVUMGS-RXMQYKEDSA-N 0 0 178.191 0.910 10 0 ACAERN OCc1cccc(CO)c1F 35606112 351451874 /nfs/dbraw/zinc/45/18/74/351451874.db2.gz NYBQJSDOTHNMHG-UHFFFAOYSA-N 0 0 156.156 0.810 10 0 ACAERN O=Cc1cc(C=O)nc(C=O)c1 35653873 351452449 /nfs/dbraw/zinc/45/24/49/351452449.db2.gz UJVSBVUUXGPWQW-UHFFFAOYSA-N 0 0 163.132 0.519 10 0 ACAERN O=c1ccnc(C[C@@H]2CCCO2)[nH]1 36882082 351459648 /nfs/dbraw/zinc/45/96/48/351459648.db2.gz GRSLYQHYUHDDNP-ZETCQYMHSA-N 0 0 180.207 0.491 10 0 ACAERN c1cnc(-n2cccn2)nc1 35731051 351452897 /nfs/dbraw/zinc/45/28/97/351452897.db2.gz GDMBLTYGBYSZOC-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN C[C@@H]([C@H]1CCCO1)N1CCC(=O)C1 35735945 351452967 /nfs/dbraw/zinc/45/29/67/351452967.db2.gz RHVVPOQRWOONLF-WCBMZHEXSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]([C@@H]1CCCO1)N1CCC(=O)C1 35735943 351452998 /nfs/dbraw/zinc/45/29/98/351452998.db2.gz RHVVPOQRWOONLF-WPRPVWTQSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1C[N@H+](C[C@@H](C)C(=O)[O-])CCO1 35759309 351453562 /nfs/dbraw/zinc/45/35/62/351453562.db2.gz WLWFNYIZSGVIBX-HTQZYQBOSA-N 0 0 187.239 0.428 10 0 ACAERN c1n[nH]cc1NC[C@H]1CCOC1 35763781 351454083 /nfs/dbraw/zinc/45/40/83/351454083.db2.gz RGWYUOMDWFYSHK-SSDOTTSWSA-N 0 0 167.212 0.858 10 0 ACAERN c1n[nH]cc1NC[C@@H]1CCOC1 35763780 351454804 /nfs/dbraw/zinc/45/48/04/351454804.db2.gz RGWYUOMDWFYSHK-ZETCQYMHSA-N 0 0 167.212 0.858 10 0 ACAERN O=c1[nH]c2c(s1)COCC2 36306377 351455925 /nfs/dbraw/zinc/45/59/25/351455925.db2.gz YQSIZACGRYLBEF-UHFFFAOYSA-N 0 0 157.194 0.509 10 0 ACAERN OC[C@H](O)C1CCCCC1 36437644 351456742 /nfs/dbraw/zinc/45/67/42/351456742.db2.gz ZXXFBCPKEVLRTI-QMMMGPOBSA-N 0 0 144.214 0.920 10 0 ACAERN c1ccc(CON=C2NCCN2)cc1 36372726 351456795 /nfs/dbraw/zinc/45/67/95/351456795.db2.gz YKLQJGKYZVEROK-UHFFFAOYSA-N 0 0 191.234 0.667 10 0 ACAERN O=Cc1cocc1C=O 36447746 351456809 /nfs/dbraw/zinc/45/68/09/351456809.db2.gz VOZUNQVRNQWCBG-UHFFFAOYSA-N 0 0 124.095 0.905 10 0 ACAERN OC[C@H](O)CCc1ccccc1 36466410 351457389 /nfs/dbraw/zinc/45/73/89/351457389.db2.gz NYHOBXZEBFBAHD-SNVBAGLBSA-N 0 0 166.220 0.972 10 0 ACAERN OCC[C@H](O)Cc1ccccc1 36466402 351457514 /nfs/dbraw/zinc/45/75/14/351457514.db2.gz DCDISHARGWMOMM-JTQLQIEISA-N 0 0 166.220 0.972 10 0 ACAERN C[C@@H]1CN(C#N)CCO1 36458522 351457715 /nfs/dbraw/zinc/45/77/15/351457715.db2.gz LBQPLVGMOIUZPL-ZCFIWIBFSA-N 0 0 126.159 0.188 10 0 ACAERN CCOc1c(N)c(C)nn1C 36749452 351458336 /nfs/dbraw/zinc/45/83/36/351458336.db2.gz AQADGRNQCJVRHW-UHFFFAOYSA-N 0 0 155.201 0.709 10 0 ACAERN O=c1[nH]c2ccccc2nc1CO 36761510 351458620 /nfs/dbraw/zinc/45/86/20/351458620.db2.gz QLVSLJAXURJSAR-UHFFFAOYSA-N 0 0 176.175 0.415 10 0 ACAERN O=c1[nH]c2ccccc2n1CCCO 36757676 351458667 /nfs/dbraw/zinc/45/86/67/351458667.db2.gz GNCQCMAOLWLYOU-UHFFFAOYSA-N 0 0 192.218 0.712 10 0 ACAERN CC(C)CNC(=O)c1cc(N)c[nH]1 36860892 351458855 /nfs/dbraw/zinc/45/88/55/351458855.db2.gz VWHOWIGOGGXLFX-UHFFFAOYSA-N 0 0 181.239 0.983 10 0 ACAERN OCc1nnnn1Cc1ccccc1 36757571 351458903 /nfs/dbraw/zinc/45/89/03/351458903.db2.gz OSWTUFOSFHZXGK-UHFFFAOYSA-N 0 0 190.206 0.214 10 0 ACAERN C[C@@H](Oc1ccccc1O)C(N)=O 36896778 351459472 /nfs/dbraw/zinc/45/94/72/351459472.db2.gz TVGGVCYAWFMTDB-ZCFIWIBFSA-N 0 0 181.191 0.645 10 0 ACAERN O=c1ccnc(Cc2ccccn2)[nH]1 36882079 351459782 /nfs/dbraw/zinc/45/97/82/351459782.db2.gz AQVIQBFBFZRUCJ-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN c1cc(CNc2cn[nH]c2)n[nH]1 36900357 351459935 /nfs/dbraw/zinc/45/99/35/351459935.db2.gz UWZHNFPFEULVLZ-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN O=c1ccnc(-c2ncccn2)[nH]1 36882097 351460286 /nfs/dbraw/zinc/46/02/86/351460286.db2.gz WVQAFJQNWCNJIJ-UHFFFAOYSA-N 0 0 174.163 0.639 10 0 ACAERN c1n[nH]cc1NCc1csnn1 36902219 351460390 /nfs/dbraw/zinc/46/03/90/351460390.db2.gz UHKADWCFBICMNA-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN O=c1ccnc(C[C@H]2CCCO2)[nH]1 36882083 351460407 /nfs/dbraw/zinc/46/04/07/351460407.db2.gz GRSLYQHYUHDDNP-SSDOTTSWSA-N 0 0 180.207 0.491 10 0 ACAERN CC[C@@H](C)NC(=O)c1c[nH]nc1N 36939352 351460945 /nfs/dbraw/zinc/46/09/45/351460945.db2.gz XQSVSNDTGUCXEM-RXMQYKEDSA-N 0 0 182.227 0.520 10 0 ACAERN CCOc1[nH]c(=O)ccc1N 37077686 351462262 /nfs/dbraw/zinc/46/22/62/351462262.db2.gz NFGPTIFCGXPIKB-UHFFFAOYSA-N 0 0 154.169 0.356 10 0 ACAERN CCOc1nc(N)ccc1N 37068040 351462591 /nfs/dbraw/zinc/46/25/91/351462591.db2.gz OULQEYJFQZATOV-UHFFFAOYSA-N 0 0 153.185 0.645 10 0 ACAERN CC[C@@H](C)N(C)C(N)=O 37109956 351463599 /nfs/dbraw/zinc/46/35/99/351463599.db2.gz IBFMYBCKBXHSFK-RXMQYKEDSA-N 0 0 130.191 0.795 10 0 ACAERN CC[C@@H](C)N(C)C(N)=S 37109930 351463649 /nfs/dbraw/zinc/46/36/49/351463649.db2.gz SPBHUBMVPZDTTM-RXMQYKEDSA-N 0 0 146.259 0.960 10 0 ACAERN CC(C)CN1CCC(=O)C1 37239992 351464164 /nfs/dbraw/zinc/46/41/64/351464164.db2.gz QDLDAKALCFTRDO-UHFFFAOYSA-N 0 0 141.214 0.917 10 0 ACAERN C[C@@H](Sc1ccc(N)nc1)C(N)=O 37192544 351464444 /nfs/dbraw/zinc/46/44/44/351464444.db2.gz ZWIIDOVRHASDMO-RXMQYKEDSA-N 0 0 197.263 0.630 10 0 ACAERN C[C@@]1(C(F)(F)F)NCCO1 37245196 351464645 /nfs/dbraw/zinc/46/46/45/351464645.db2.gz JGMHBULHZNOKMR-SCSAIBSYSA-N 0 0 155.119 0.885 10 0 ACAERN C[C@@H]1COCCN1[C@@H]1CCCC1=O 37337748 351465077 /nfs/dbraw/zinc/46/50/77/351465077.db2.gz IUOHWUOVFNBJCE-RKDXNWHRSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1CN([C@@H]2CCCC2=O)CCO1 37332774 351465431 /nfs/dbraw/zinc/46/54/31/351465431.db2.gz DDVOWYRMDMWFLM-RKDXNWHRSA-N 0 0 183.251 0.829 10 0 ACAERN C[C@@H]1CCC[C@H](NC(=S)NN)C1 37256288 351465704 /nfs/dbraw/zinc/46/57/04/351465704.db2.gz HBEMLPLRWMCFOU-RQJHMYQMSA-N 0 0 187.312 0.903 10 0 ACAERN CC(C)C[C@@H](C)NC(=S)NN 37265208 351465831 /nfs/dbraw/zinc/46/58/31/351465831.db2.gz SLFZKACMKDDDAQ-ZCFIWIBFSA-N 0 0 175.301 0.759 10 0 ACAERN O=c1ccnc(-c2cnccn2)[nH]1 37370148 351466391 /nfs/dbraw/zinc/46/63/91/351466391.db2.gz LPJVSKPUXSVSKK-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN OCCOc1nsnc1Cl 37371871 351466417 /nfs/dbraw/zinc/46/64/17/351466417.db2.gz XSUAKDFQPQABHP-UHFFFAOYSA-N 0 0 180.616 0.563 10 0 ACAERN OCCNc1nsnc1Cl 37372206 351466439 /nfs/dbraw/zinc/46/64/39/351466439.db2.gz DLNSJKKIADEGPZ-UHFFFAOYSA-N 0 0 179.632 0.596 10 0 ACAERN O=c1cn[nH]c2cc3c(cc12)OCO3 37405181 351467636 /nfs/dbraw/zinc/46/76/36/351467636.db2.gz JYLILOXPNNBOBA-UHFFFAOYSA-N 0 0 190.158 0.652 10 0 in-vitro ACAERN C[C@@](N)(C(N)=O)c1ccccc1F 37460119 351468006 /nfs/dbraw/zinc/46/80/06/351468006.db2.gz MXUVLISEMRSOEC-VIFPVBQESA-N 0 0 182.198 0.485 10 0 ACAERN CC[C@@H](C)N1CC(=O)NC1=O 37475277 351468952 /nfs/dbraw/zinc/46/89/52/351468952.db2.gz YKOPBYPLZBBEQR-RXMQYKEDSA-N 0 0 156.185 0.337 10 0 ACAERN O[C@H]1CCC[C@@H]1Sc1nc[nH]n1 37490297 351469569 /nfs/dbraw/zinc/46/95/69/351469569.db2.gz QIFVMIOHFHEDEP-WDSKDSINSA-N 0 0 185.252 0.810 10 0 ACAERN O[C@@H]1CCC[C@H]1Sc1nc[nH]n1 37490298 351469709 /nfs/dbraw/zinc/46/97/09/351469709.db2.gz QIFVMIOHFHEDEP-PHDIDXHHSA-N 0 0 185.252 0.810 10 0 ACAERN CC[C@@H](C)[C@]1(C)NC(=O)NC1=O 37492032 351470134 /nfs/dbraw/zinc/47/01/34/351470134.db2.gz ICDDYRGLHASHFX-XRGYYRRGSA-N 0 0 170.212 0.631 10 0 ACAERN O[C@@H]1CCC[C@@H]1Sc1nc[nH]n1 37490299 351470219 /nfs/dbraw/zinc/47/02/19/351470219.db2.gz QIFVMIOHFHEDEP-RITPCOANSA-N 0 0 185.252 0.810 10 0 ACAERN C[C@@H]1CC[C@H](CCC(=O)[O-])[NH2+]1 37630748 351470770 /nfs/dbraw/zinc/47/07/70/351470770.db2.gz CSISTRRCXQXQJJ-RNFRBKRXSA-N 0 0 157.213 0.992 10 0 ACAERN CC(C)(O)C[N@@H+]1CCC[C@H]1C(=O)[O-] 37692502 351471811 /nfs/dbraw/zinc/47/18/11/351471811.db2.gz SRRNUTILFXNVGJ-ZETCQYMHSA-N 0 0 187.239 0.306 10 0 ACAERN CC(C)(O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] 37692501 351471915 /nfs/dbraw/zinc/47/19/15/351471915.db2.gz SRRNUTILFXNVGJ-SSDOTTSWSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H]1[NH2+][C@H](C(=O)[O-])CCS1 37737287 351472636 /nfs/dbraw/zinc/47/26/36/351472636.db2.gz NNWHFTTZUVDJCA-UHNVWZDZSA-N 0 0 161.226 0.512 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])CCS1 37737289 351473012 /nfs/dbraw/zinc/47/30/12/351473012.db2.gz NNWHFTTZUVDJCA-RFZPGFLSSA-N 0 0 161.226 0.512 10 0 ACAERN O[C@H](c1cccnc1)c1ncccn1 37761713 351473645 /nfs/dbraw/zinc/47/36/45/351473645.db2.gz QSEKXZLEJSPPMV-SECBINFHSA-N 0 0 187.202 0.953 10 0 ACAERN O=S1(=O)CC[C@H](NCC(F)F)C1 37755679 351474156 /nfs/dbraw/zinc/47/41/56/351474156.db2.gz PWTOLNOGDQZQAK-YFKPBYRVSA-N 0 0 199.222 0.028 10 0 ACAERN O[C@@H](c1cccnc1)c1ncccn1 37761712 351474232 /nfs/dbraw/zinc/47/42/32/351474232.db2.gz QSEKXZLEJSPPMV-VIFPVBQESA-N 0 0 187.202 0.953 10 0 ACAERN C[C@@H]1CCCN1C(N)=S 37911366 351475653 /nfs/dbraw/zinc/47/56/53/351475653.db2.gz ARWBZLHSGZZNNN-RXMQYKEDSA-N 0 0 144.243 0.714 10 0 ACAERN C[C@@H]1CCCN1C(N)=O 37911404 351475937 /nfs/dbraw/zinc/47/59/37/351475937.db2.gz LHVWDVHZYUWZJM-RXMQYKEDSA-N 0 0 128.175 0.549 10 0 ACAERN CC(C)C(=O)NCc1cn[nH]c1 37983125 351476648 /nfs/dbraw/zinc/47/66/48/351476648.db2.gz IEACYXPDCSLDRO-UHFFFAOYSA-N 0 0 167.212 0.682 10 0 ACAERN C[C@@H](Oc1ccccc1N)C(N)=O 37985359 351476781 /nfs/dbraw/zinc/47/67/81/351476781.db2.gz KNLLRERLHFZWKV-ZCFIWIBFSA-N 0 0 180.207 0.521 10 0 ACAERN c1ccc(NCc2nc[nH]n2)nc1 37920138 351477143 /nfs/dbraw/zinc/47/71/43/351477143.db2.gz FKWXMJGIWNZUEK-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN C[C@@](C(=O)[O-])(C1CC1)[NH+]1CCNCC1 37963331 351477349 /nfs/dbraw/zinc/47/73/49/351477349.db2.gz JQTNWSYMYWVDHR-JTQLQIEISA-N 0 0 198.266 0.145 10 0 ACAERN O=Cc1csc(-c2nc[nH]n2)n1 37974021 351477380 /nfs/dbraw/zinc/47/73/80/351477380.db2.gz WLRRUYFLHYTTAI-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN c1ccn(C[C@H]2COCCO2)c1 38062974 351478258 /nfs/dbraw/zinc/47/82/58/351478258.db2.gz ODALCWTVLHMBNJ-VIFPVBQESA-N 0 0 167.208 0.904 10 0 ACAERN O=Cc1cccn1C[C@@H]1COCCO1 38062939 351478326 /nfs/dbraw/zinc/47/83/26/351478326.db2.gz AHBVAGIFXJRRSR-SNVBAGLBSA-N 0 0 195.218 0.716 10 0 ACAERN O=Cc1cccn1C[C@H]1COCCO1 38062940 351478487 /nfs/dbraw/zinc/47/84/87/351478487.db2.gz AHBVAGIFXJRRSR-JTQLQIEISA-N 0 0 195.218 0.716 10 0 ACAERN c1ccc(-n2cnnn2)nc1 38234614 351480441 /nfs/dbraw/zinc/48/04/41/351480441.db2.gz WVWDTPAJDFMZOB-UHFFFAOYSA-N 0 0 147.141 0.057 10 0 ACAERN O=Cc1nc2ccccn2c1C=O 38338550 351480908 /nfs/dbraw/zinc/48/09/08/351480908.db2.gz NHVPTSCLAOZEEK-UHFFFAOYSA-N 0 0 174.159 0.959 10 0 ACAERN CC(=O)N[C@@H]1C=C[C@@H](COC(C)=O)C1 38482258 351481030 /nfs/dbraw/zinc/48/10/30/351481030.db2.gz NUVGPCPCBFRPHQ-NXEZZACHSA-N 0 0 197.234 0.630 10 0 in-vitro ACAERN O=Cc1cnc(F)nc1O 38433708 351481206 /nfs/dbraw/zinc/48/12/06/351481206.db2.gz GVSKNEUJYYLNKS-UHFFFAOYSA-N 0 0 142.089 0.134 10 0 ACAERN C[C@@H](O)c1cnc(F)nc1F 38522797 351481443 /nfs/dbraw/zinc/48/14/43/351481443.db2.gz NGPMSEQHVHBMHG-GSVOUGTGSA-N 0 0 160.123 0.808 10 0 ACAERN CC(=O)N[C@H]1C=C[C@H](COC(C)=O)C1 38482259 351481468 /nfs/dbraw/zinc/48/14/68/351481468.db2.gz NUVGPCPCBFRPHQ-UWVGGRQHSA-N 0 0 197.234 0.630 10 0 in-vitro ACAERN O[C@H]1CCC=CCC[C@@H]1O 38615184 351483311 /nfs/dbraw/zinc/48/33/11/351483311.db2.gz JWEYNDRAHPIRPI-YUMQZZPRSA-N 0 0 142.198 0.838 10 0 ACAERN O=Cc1cnsn1 38803732 351483396 /nfs/dbraw/zinc/48/33/96/351483396.db2.gz DKDCFDKIOMYRHM-UHFFFAOYSA-N 0 0 114.129 0.351 10 0 ACAERN CC(C)C(=O)n1sc(N)nc1=O 38973712 351484068 /nfs/dbraw/zinc/48/40/68/351484068.db2.gz DTHMGHGMBLCUGX-UHFFFAOYSA-N 0 0 187.224 0.183 10 0 ACAERN C[C@@H]1NC(=S)N[C@H]1C 38892402 351484113 /nfs/dbraw/zinc/48/41/13/351484113.db2.gz GYAHKUOFGNDLJV-IMJSIDKUSA-N 0 0 130.216 0.241 10 0 ACAERN CCO[C@@H]1CCCC(=O)N1 38891863 351484134 /nfs/dbraw/zinc/48/41/34/351484134.db2.gz COVDRMRIWUCVJO-SSDOTTSWSA-N 0 0 143.186 0.649 10 0 ACAERN O=Cc1nccn1CC(F)F 38864906 351484170 /nfs/dbraw/zinc/48/41/70/351484170.db2.gz RVNNJFDDUKCICK-UHFFFAOYSA-N 0 0 160.123 0.961 10 0 ACAERN C[C@@H]1NC(=S)N[C@@H]1C 38892401 351484184 /nfs/dbraw/zinc/48/41/84/351484184.db2.gz GYAHKUOFGNDLJV-ZXZARUISSA-N 0 0 130.216 0.241 10 0 ACAERN C[C@@H]1NC(=O)C2(CCCCC2)NC1=O 38916760 351484201 /nfs/dbraw/zinc/48/42/01/351484201.db2.gz QTRCQHLISNNBNQ-ZETCQYMHSA-N 0 0 196.250 0.324 10 0 ACAERN c1cc(-n2ccnn2)ccn1 38972938 351484222 /nfs/dbraw/zinc/48/42/22/351484222.db2.gz REJWOMWLZVYMPA-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN CCO[C@H]1CCCC(=O)N1 38891865 351484355 /nfs/dbraw/zinc/48/43/55/351484355.db2.gz COVDRMRIWUCVJO-ZETCQYMHSA-N 0 0 143.186 0.649 10 0 ACAERN OCCc1ccncc1F 39050473 351484845 /nfs/dbraw/zinc/48/48/45/351484845.db2.gz NYLUXSDVCLRAGN-UHFFFAOYSA-N 0 0 141.145 0.756 10 0 ACAERN c1cncc(-n2nccn2)c1 39050558 351484853 /nfs/dbraw/zinc/48/48/53/351484853.db2.gz NJRYJHSCUMBRAM-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN C[C@@H]1CN1c1ncccc1N 39048378 351484926 /nfs/dbraw/zinc/48/49/26/351484926.db2.gz LVEIHKKXUMIDOA-TZRNXQDGSA-N 0 0 149.197 0.872 10 0 ACAERN O=Cc1cnc2c(c1)OCC2 39050751 351485182 /nfs/dbraw/zinc/48/51/82/351485182.db2.gz GTSRCIBXYZDCGU-UHFFFAOYSA-N 0 0 149.149 0.829 10 0 ACAERN OCc1ccc(CNO)o1 39038148 351485205 /nfs/dbraw/zinc/48/52/05/351485205.db2.gz YQFWWTMCWDBWRF-UHFFFAOYSA-N 0 0 143.142 0.251 10 0 ACAERN OCCCc1nc2cccnc2[nH]1 39038665 351485248 /nfs/dbraw/zinc/48/52/48/351485248.db2.gz KXJIBOGLYNQCEH-UHFFFAOYSA-N 0 0 177.207 0.883 10 0 ACAERN O[C@H]1CCc2cccnc2C1 39051215 351485260 /nfs/dbraw/zinc/48/52/60/351485260.db2.gz JTIKLMFKOVAACS-QMMMGPOBSA-N 0 0 149.193 0.931 10 0 ACAERN c1cnc2c(c1)C2 39050387 351485305 /nfs/dbraw/zinc/48/53/05/351485305.db2.gz FWDNKKPUSUAVRN-UHFFFAOYSA-N 0 0 91.113 0.986 10 0 ACAERN c1cc2ncncc2nn1 39053685 351485745 /nfs/dbraw/zinc/48/57/45/351485745.db2.gz ATVQBGCKUAGPDN-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN c1cnc(-c2nc[nH]n2)nc1 39052263 351485780 /nfs/dbraw/zinc/48/57/80/351485780.db2.gz JYMKNRXYRVQXCV-UHFFFAOYSA-N 0 0 147.141 0.262 10 0 ACAERN O=NNc1ncc(O)cn1 39052730 351485796 /nfs/dbraw/zinc/48/57/96/351485796.db2.gz FDPXESNSRHAYLC-UHFFFAOYSA-N 0 0 140.102 0.276 10 0 ACAERN CCOc1ccncn1 39053422 351485819 /nfs/dbraw/zinc/48/58/19/351485819.db2.gz UDVWSTBKKYWADN-UHFFFAOYSA-N 0 0 124.143 0.875 10 0 ACAERN O=Nc1cncnc1 39052401 351485882 /nfs/dbraw/zinc/48/58/82/351485882.db2.gz YZFUAIWTNMWSEP-UHFFFAOYSA-N 0 0 109.088 0.875 10 0 ACAERN c1cc2cncnc2nn1 39053858 351485890 /nfs/dbraw/zinc/48/58/90/351485890.db2.gz UVGCYMVPDRDDDT-UHFFFAOYSA-N 0 0 132.126 0.420 10 0 ACAERN C[C@@H]1CC[C@@H](C)N(S(N)(=O)=O)C1 39054102 351485910 /nfs/dbraw/zinc/48/59/10/351485910.db2.gz YEIMPBGCYOVLMP-RNFRBKRXSA-N 0 0 192.284 0.310 10 0 ACAERN c1cnc(-n2ccnn2)nc1 39053351 351485994 /nfs/dbraw/zinc/48/59/94/351485994.db2.gz JMPSZSWPTOULLZ-UHFFFAOYSA-N 0 0 147.141 0.057 10 0 ACAERN CCOc1cc(=O)[nH]cn1 39052903 351486020 /nfs/dbraw/zinc/48/60/20/351486020.db2.gz GACYUQTWMKASGC-UHFFFAOYSA-N 0 0 140.142 0.169 10 0 ACAERN c1cc(-n2ccnc2)ncn1 39052395 351486074 /nfs/dbraw/zinc/48/60/74/351486074.db2.gz ALAJUIUXPQEGMR-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN O=Nc1ccncn1 39052189 351486133 /nfs/dbraw/zinc/48/61/33/351486133.db2.gz HWGPTLNBPWVCGI-UHFFFAOYSA-N 0 0 109.088 0.875 10 0 ACAERN O=C1CN=CNC1=S 39052728 351486164 /nfs/dbraw/zinc/48/61/64/351486164.db2.gz VLGRISTZVCLBSD-UHFFFAOYSA-N 0 0 128.156 0.471 10 0 ACAERN c1ncc(-c2ncc[nH]2)cn1 39052207 351486205 /nfs/dbraw/zinc/48/62/05/351486205.db2.gz YKQWFRUYFSDCKK-UHFFFAOYSA-N 0 0 146.153 0.867 10 0 ACAERN c1cnc(-n2cnnc2)nc1 39053316 351486217 /nfs/dbraw/zinc/48/62/17/351486217.db2.gz GXVKPFXICIMNEO-UHFFFAOYSA-N 0 0 147.141 0.057 10 0 ACAERN C[C@@H]1O[C@H]1c1ccc[n+]([O-])c1 39059304 351486715 /nfs/dbraw/zinc/48/67/15/351486715.db2.gz KRFINGURNGRXIL-POYBYMJQSA-N 0 0 151.165 0.780 10 0 ACAERN CCO[C@H]1C=CC(C=O)=NO1 39062693 351486724 /nfs/dbraw/zinc/48/67/24/351486724.db2.gz VSJYFHPUYAIQQD-SSDOTTSWSA-N 0 0 155.153 0.490 10 0 ACAERN O=Cc1ccc(NCO)cc1 39062034 351486763 /nfs/dbraw/zinc/48/67/63/351486763.db2.gz PNZAFMXSYCHYPU-UHFFFAOYSA-N 0 0 151.165 0.861 10 0 ACAERN C[C@@H]1O[C@H]1c1cc[n+]([O-])cc1 39059296 351486767 /nfs/dbraw/zinc/48/67/67/351486767.db2.gz PNIPHGWXGTZYCB-POYBYMJQSA-N 0 0 151.165 0.780 10 0 ACAERN C[C@@H]1O[C@H]1c1cccc[n+]1[O-] 39059300 351486897 /nfs/dbraw/zinc/48/68/97/351486897.db2.gz ZNVUTVSAGTWOKH-POYBYMJQSA-N 0 0 151.165 0.780 10 0 ACAERN CCO[C@@H]1C=CC(C=O)=NO1 39062691 351486930 /nfs/dbraw/zinc/48/69/30/351486930.db2.gz VSJYFHPUYAIQQD-ZETCQYMHSA-N 0 0 155.153 0.490 10 0 ACAERN C[C@@H]1O[C@@H]1c1cccc[n+]1[O-] 39059302 351486959 /nfs/dbraw/zinc/48/69/59/351486959.db2.gz ZNVUTVSAGTWOKH-XPUUQOCRSA-N 0 0 151.165 0.780 10 0 ACAERN O=Cc1cn2c(n1)CSC2 39062506 351486969 /nfs/dbraw/zinc/48/69/69/351486969.db2.gz GDCOWMWYQRGIRF-UHFFFAOYSA-N 0 0 154.194 0.900 10 0 ACAERN O=Cc1ccoc1CCO 39060714 351487091 /nfs/dbraw/zinc/48/70/91/351487091.db2.gz ZQXAMECFZAFWQD-UHFFFAOYSA-N 0 0 140.138 0.627 10 0 ACAERN O=Cc1cnn2c1SCC2 39062503 351487112 /nfs/dbraw/zinc/48/71/12/351487112.db2.gz VOSUMVLOHPXYPA-UHFFFAOYSA-N 0 0 154.194 0.801 10 0 ACAERN C[C@@H]1O[C@@H]1c1ccc[n+]([O-])c1 39059306 351487207 /nfs/dbraw/zinc/48/72/07/351487207.db2.gz KRFINGURNGRXIL-XPUUQOCRSA-N 0 0 151.165 0.780 10 0 ACAERN C[C@@H]1O[C@@H]1c1cc[n+]([O-])cc1 39059298 351487221 /nfs/dbraw/zinc/48/72/21/351487221.db2.gz PNIPHGWXGTZYCB-XPUUQOCRSA-N 0 0 151.165 0.780 10 0 ACAERN CC[C@@H](C)C(=O)[C@@H](C)O 39068473 351487604 /nfs/dbraw/zinc/48/76/04/351487604.db2.gz YZOPRUOMESDPOP-PHDIDXHHSA-N 0 0 130.187 0.982 10 0 ACAERN c1cn2ccnc2nn1 39073473 351487614 /nfs/dbraw/zinc/48/76/14/351487614.db2.gz YLOHMDLHIBDRHJ-UHFFFAOYSA-N 0 0 120.115 0.124 10 0 ACAERN CC(C)C(=O)[C@@H](C)O 39067419 351487647 /nfs/dbraw/zinc/48/76/47/351487647.db2.gz JZFRZJUXMOAVFU-RXMQYKEDSA-N 0 0 116.160 0.592 10 0 ACAERN c1cn2cncc2nn1 39073466 351487706 /nfs/dbraw/zinc/48/77/06/351487706.db2.gz CPTZOJLXUPPVPP-UHFFFAOYSA-N 0 0 120.115 0.124 10 0 ACAERN CC(C)C(=O)[C@H](C)O 39067405 351487724 /nfs/dbraw/zinc/48/77/24/351487724.db2.gz JZFRZJUXMOAVFU-YFKPBYRVSA-N 0 0 116.160 0.592 10 0 ACAERN CC(C)CC(=O)[C@H](C)O 39068477 351487740 /nfs/dbraw/zinc/48/77/40/351487740.db2.gz OYUBDGVWESFPBQ-LURJTMIESA-N 0 0 130.187 0.982 10 0 ACAERN CC[C@@H](C)[N@@H+]1CC[C@@H]1C(=O)[O-] 39066695 351487753 /nfs/dbraw/zinc/48/77/53/351487753.db2.gz OFLVIXDROQMQQM-RNFRBKRXSA-N 0 0 157.213 0.944 10 0 ACAERN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1C 39066663 351487761 /nfs/dbraw/zinc/48/77/61/351487761.db2.gz SRXDWIAHDAJHGN-RNFRBKRXSA-N 0 0 157.213 0.801 10 0 ACAERN CC(C)C[N@@H+]1CC[C@@H]1C(=O)[O-] 39066698 351487781 /nfs/dbraw/zinc/48/77/81/351487781.db2.gz JPSSHIQLFVOVQC-SSDOTTSWSA-N 0 0 157.213 0.801 10 0 ACAERN c1cn2c(n1)N=NCC2 39073566 351487810 /nfs/dbraw/zinc/48/78/10/351487810.db2.gz CKRMDSRSRLZYBA-UHFFFAOYSA-N 0 0 122.131 0.980 10 0 ACAERN CC(C)C[N@@H+]1CC[C@H]1C(=O)[O-] 39066705 351487829 /nfs/dbraw/zinc/48/78/29/351487829.db2.gz JPSSHIQLFVOVQC-ZETCQYMHSA-N 0 0 157.213 0.801 10 0 ACAERN CC[C@@H](C)[N@@H+]1CC[C@H]1C(=O)[O-] 39066702 351487858 /nfs/dbraw/zinc/48/78/58/351487858.db2.gz OFLVIXDROQMQQM-RQJHMYQMSA-N 0 0 157.213 0.944 10 0 ACAERN c1cn2cnncc2n1 39073457 351487842 /nfs/dbraw/zinc/48/78/42/351487842.db2.gz KPJDWZAGEOPKEL-UHFFFAOYSA-N 0 0 120.115 0.124 10 0 ACAERN c1ncn2cnncc12 39073456 351487864 /nfs/dbraw/zinc/48/78/64/351487864.db2.gz UAOOBKAGZAHSNJ-UHFFFAOYSA-N 0 0 120.115 0.124 10 0 ACAERN c1cc2nnncn2c1 39073438 351487912 /nfs/dbraw/zinc/48/79/12/351487912.db2.gz MCQPEIWWBCNKRD-UHFFFAOYSA-N 0 0 120.115 0.124 10 0 ACAERN CC(C)CC(=O)[C@@H](C)O 39068476 351487915 /nfs/dbraw/zinc/48/79/15/351487915.db2.gz OYUBDGVWESFPBQ-ZCFIWIBFSA-N 0 0 130.187 0.982 10 0 ACAERN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1C 39066662 351487917 /nfs/dbraw/zinc/48/79/17/351487917.db2.gz SRXDWIAHDAJHGN-RQJHMYQMSA-N 0 0 157.213 0.801 10 0 ACAERN CCC(=O)N1CCC1=O 39077616 351488570 /nfs/dbraw/zinc/48/85/70/351488570.db2.gz SIHJYCUCENYBES-UHFFFAOYSA-N 0 0 127.143 0.155 10 0 ACAERN CN(C(N)=O)C(C)(C)C 39077808 351488574 /nfs/dbraw/zinc/48/85/74/351488574.db2.gz RTSUXCDLIDGDAG-UHFFFAOYSA-N 0 0 130.191 0.795 10 0 ACAERN C[C@H]1CCN(C)[C@H](C)[NH2+]1 39077667 351488624 /nfs/dbraw/zinc/48/86/24/351488624.db2.gz WSJRBDXRBCLXPK-NKWVEPMBSA-N 0 0 128.219 0.646 10 0 ACAERN C[C@H](O)C(=S)N(C)C 39078049 351488669 /nfs/dbraw/zinc/48/86/69/351488669.db2.gz OWVIBLBLWDRLTF-BYPYZUCNSA-N 0 0 133.216 0.256 10 0 ACAERN c1cn2cnc3c2n1OC3 39078160 351488684 /nfs/dbraw/zinc/48/86/84/351488684.db2.gz LPTUGHBCFJXQLJ-UHFFFAOYSA-N 0 0 135.126 0.078 10 0 ACAERN C[C@@H]1CCN(C)[C@H](C)[NH2+]1 39077668 351489027 /nfs/dbraw/zinc/48/90/27/351489027.db2.gz WSJRBDXRBCLXPK-RNFRBKRXSA-N 0 0 128.219 0.646 10 0 ACAERN CCOc1nccc(C(=O)OC)c1N 39084232 351490080 /nfs/dbraw/zinc/49/00/80/351490080.db2.gz IRCGQGDGNZDPTG-UHFFFAOYSA-N 0 0 196.206 0.849 10 0 ACAERN OCCc1cnc2cnccn12 39081887 351490216 /nfs/dbraw/zinc/49/02/16/351490216.db2.gz SLXAZVVKXVKHJR-UHFFFAOYSA-N 0 0 163.180 0.264 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)[O-])[C@H]1[NH3+] 39083130 351490339 /nfs/dbraw/zinc/49/03/39/351490339.db2.gz RDEWDYOMQAEUBN-SRQIZXRXSA-N 0 0 143.186 0.444 10 0 ACAERN CCO[C@@H]1C[C@@H](CCO)CO1 39089485 351490466 /nfs/dbraw/zinc/49/04/66/351490466.db2.gz GFNCDXCDNVBBAT-SFYZADRCSA-N 0 0 160.213 0.768 10 0 ACAERN OCCCc1ccc(F)nn1 39088701 351490485 /nfs/dbraw/zinc/49/04/85/351490485.db2.gz XLPLUSWEEYAHRR-UHFFFAOYSA-N 0 0 156.160 0.541 10 0 ACAERN CCO[C@@H]1C[C@H](CCO)CO1 39089483 351490537 /nfs/dbraw/zinc/49/05/37/351490537.db2.gz GFNCDXCDNVBBAT-YUMQZZPRSA-N 0 0 160.213 0.768 10 0 ACAERN CCOc1cnnc(N(C)C)c1 39082351 351490627 /nfs/dbraw/zinc/49/06/27/351490627.db2.gz XUNMLOPRNUZSSK-UHFFFAOYSA-N 0 0 167.212 0.941 10 0 ACAERN CCO[C@H]1C[C@H](CCO)CO1 39089484 351490635 /nfs/dbraw/zinc/49/06/35/351490635.db2.gz GFNCDXCDNVBBAT-JGVFFNPUSA-N 0 0 160.213 0.768 10 0 ACAERN CCOc1ncc(N)cc1N 39089179 351490684 /nfs/dbraw/zinc/49/06/84/351490684.db2.gz RKPZISKGUJFLLV-UHFFFAOYSA-N 0 0 153.185 0.645 10 0 ACAERN OC[C@@H](O)c1ccc(F)cc1 39088697 351490722 /nfs/dbraw/zinc/49/07/22/351490722.db2.gz NAALXDNDAVNHAC-MRVPVSSYSA-N 0 0 156.156 0.851 10 0 in-vitro ACAERN c1cc2nsnc2[nH]1 39095400 351491223 /nfs/dbraw/zinc/49/12/23/351491223.db2.gz VSYWNLDDOYSLHE-UHFFFAOYSA-N 0 0 125.156 0.971 10 0 ACAERN OCCO[C@H]1C[C@H]2C=C[C@@H]1C2 39111644 351491296 /nfs/dbraw/zinc/49/12/96/351491296.db2.gz AOTDSHBQPMYXIT-YIZRAAEISA-N 0 0 154.209 0.960 10 0 ACAERN OCC1Cc2nccnc2C1 39111452 351491386 /nfs/dbraw/zinc/49/13/86/351491386.db2.gz AVGXFYDTYMYUGL-UHFFFAOYSA-N 0 0 150.181 0.184 10 0 ACAERN CC(C)C[C@H]1CNC(=O)CN1 39113559 351492312 /nfs/dbraw/zinc/49/23/12/351492312.db2.gz AFBPLPMOIDXYMR-ZETCQYMHSA-N 0 0 156.229 0.121 10 0 ACAERN CC(C)C[C@@H]1CNCC(=O)N1 39113560 351492389 /nfs/dbraw/zinc/49/23/89/351492389.db2.gz SAVCPAVRQLPSTB-SSDOTTSWSA-N 0 0 156.229 0.121 10 0 ACAERN O=c1cc([C@@H]2CCC[NH2+]C2)o[n-]1 39113287 351492606 /nfs/dbraw/zinc/49/26/06/351492606.db2.gz JBNREPDCQNWPIU-ZCFIWIBFSA-N 0 0 168.196 0.847 10 0 ACAERN O=c1cc([C@H]2CCC[NH2+]C2)o[n-]1 39113288 351492627 /nfs/dbraw/zinc/49/26/27/351492627.db2.gz JBNREPDCQNWPIU-LURJTMIESA-N 0 0 168.196 0.847 10 0 ACAERN O[C@H]1Cn2ccnc2-c2nccn21 39113992 351492636 /nfs/dbraw/zinc/49/26/36/351492636.db2.gz MSTJDNGHOAHNQU-LURJTMIESA-N 0 0 176.179 0.251 10 0 ACAERN CC[C@@H](C)N1CCNCC1=O 39113536 351492671 /nfs/dbraw/zinc/49/26/71/351492671.db2.gz BGWOBZCZLXKLNY-SSDOTTSWSA-N 0 0 156.229 0.217 10 0 ACAERN O[C@@H]1Cn2ccnc2-c2nccn21 39113991 351492741 /nfs/dbraw/zinc/49/27/41/351492741.db2.gz MSTJDNGHOAHNQU-ZCFIWIBFSA-N 0 0 176.179 0.251 10 0 ACAERN CC(C)CCN1CCNCC1=O 39113799 351492796 /nfs/dbraw/zinc/49/27/96/351492796.db2.gz KJELJSDXCNJMTR-UHFFFAOYSA-N 0 0 170.256 0.464 10 0 ACAERN CCOc1c[n+]([O-])cc(OC)c1OC 39117437 351493258 /nfs/dbraw/zinc/49/32/58/351493258.db2.gz CRNMHMMHOVMRPI-UHFFFAOYSA-N 0 0 199.206 0.736 10 0 ACAERN O=c1c(O)c[nH]cc1O 39116694 351493496 /nfs/dbraw/zinc/49/34/96/351493496.db2.gz WCHOZJBVCUPOMV-UHFFFAOYSA-N 0 0 127.099 0.198 10 0 ACAERN O=Cc1ccc2nc(C=O)cn2c1 39116535 351493727 /nfs/dbraw/zinc/49/37/27/351493727.db2.gz INCHKJDTWYGZKV-UHFFFAOYSA-N 0 0 174.159 0.959 10 0 ACAERN C[C@@H]1NC(=S)[C@@H]2CCCN2C1=O 39115043 351493873 /nfs/dbraw/zinc/49/38/73/351493873.db2.gz UXDLSOBDORKACU-WDSKDSINSA-N 0 0 184.264 0.297 10 0 ACAERN Oc1cccc2cnn(O)c12 39133726 351494508 /nfs/dbraw/zinc/49/45/08/351494508.db2.gz HKHKPRQZMIAVOF-UHFFFAOYSA-N 0 0 150.137 0.979 10 0 ACAERN OC[C@@H]1OC12CCC2 39132010 351494525 /nfs/dbraw/zinc/49/45/25/351494525.db2.gz QRGINAFHFRKJGI-YFKPBYRVSA-N 0 0 114.144 0.300 10 0 ACAERN c1cnc(CCc2c[nH]cn2)cn1 39133053 351494735 /nfs/dbraw/zinc/49/47/35/351494735.db2.gz IPQVODZSHHYGDU-UHFFFAOYSA-N 0 0 174.207 0.985 10 0 ACAERN OCCNc1nc[nH]c1Cl 39133029 351494784 /nfs/dbraw/zinc/49/47/84/351494784.db2.gz RLDKEECXUCNEGF-UHFFFAOYSA-N 0 0 161.592 0.467 10 0 ACAERN c1nc2c([nH]1)COC2 39132781 351494854 /nfs/dbraw/zinc/49/48/54/351494854.db2.gz ZMMLPPGOGZIKID-UHFFFAOYSA-N 0 0 110.116 0.440 10 0 ACAERN OCc1[nH]cnc1Br 39133163 351494871 /nfs/dbraw/zinc/49/48/71/351494871.db2.gz FWVJFKAWHLQJLJ-UHFFFAOYSA-N 0 0 177.001 0.665 10 0 ACAERN OCc1cc2n(n1)CCS2 39133788 351495117 /nfs/dbraw/zinc/49/51/17/351495117.db2.gz OSPJKLWGGPWJEY-UHFFFAOYSA-N 0 0 156.210 0.481 10 0 ACAERN c1cc2ncc3c(n2n1)NCC3 39133907 351495759 /nfs/dbraw/zinc/49/57/59/351495759.db2.gz ZRLLRIMQJNOLHW-UHFFFAOYSA-N 0 0 160.180 0.697 10 0 ACAERN CCOc1cc[n+]([O-])cc1N 39135490 351495700 /nfs/dbraw/zinc/49/57/00/351495700.db2.gz IJVWQGULYAEXBD-UHFFFAOYSA-N 0 0 154.169 0.301 10 0 ACAERN CCOc1ncc(N)c(N)n1 39135474 351495738 /nfs/dbraw/zinc/49/57/38/351495738.db2.gz BDWMOPDGRRHFEM-UHFFFAOYSA-N 0 0 154.173 0.040 10 0 ACAERN OCCc1ncsc1CO 39134651 351495883 /nfs/dbraw/zinc/49/58/83/351495883.db2.gz MOGPZTDHHVQCFM-UHFFFAOYSA-N 0 0 159.210 0.170 10 0 ACAERN O=c1[nH]c2cncnc2s1 39134739 351495917 /nfs/dbraw/zinc/49/59/17/351495917.db2.gz CTZMVEFVBQWXTR-UHFFFAOYSA-N 0 0 153.166 0.380 10 0 ACAERN CC[C@@H](C)Nc1cc(=O)[nH][nH]1 39134039 351496029 /nfs/dbraw/zinc/49/60/29/351496029.db2.gz HYFWDERMUDVADX-RXMQYKEDSA-N 0 0 155.201 0.208 10 0 ACAERN CCOc1nncc(N)c1N 39135214 351496041 /nfs/dbraw/zinc/49/60/41/351496041.db2.gz UWJOZAIXCFFKEW-UHFFFAOYSA-N 0 0 154.173 0.040 10 0 ACAERN CC(C)CC(=O)NC(=O)N(C)C 39139165 351496462 /nfs/dbraw/zinc/49/64/62/351496462.db2.gz PLZFXKVVACKCDC-UHFFFAOYSA-N 0 0 172.228 0.830 10 0 ACAERN O=Cc1nnc(C=O)s1 39140408 351496830 /nfs/dbraw/zinc/49/68/30/351496830.db2.gz FZDABVOWUXHHND-UHFFFAOYSA-N 0 0 142.139 0.163 10 0 ACAERN c1cn(-c2nncs2)cn1 39140551 351497071 /nfs/dbraw/zinc/49/70/71/351497071.db2.gz SAWAEBVJQUBWKX-UHFFFAOYSA-N 0 0 152.182 0.724 10 0 ACAERN ONCc1ccc2c(c1)OCO2 39199405 351497645 /nfs/dbraw/zinc/49/76/45/351497645.db2.gz SRIAYMFCPSZJMX-UHFFFAOYSA-N 0 0 167.164 0.894 10 0 ACAERN CC[C@@H](C)NC#N 39203406 351497696 /nfs/dbraw/zinc/49/76/96/351497696.db2.gz ITTXFSDQPGZKKQ-RXMQYKEDSA-N 0 0 98.149 0.856 10 0 ACAERN O=c1[nH]ccnc1-c1ccccn1 39233527 351498634 /nfs/dbraw/zinc/49/86/34/351498634.db2.gz HXLNLVJEPHQQFV-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN Oc1ccc(-n2nccn2)cc1 39233421 351499056 /nfs/dbraw/zinc/49/90/56/351499056.db2.gz NGYPWOUTADYTBH-UHFFFAOYSA-N 0 0 161.164 0.973 10 0 ACAERN c1cnnc(-c2cccnn2)c1 39233526 351499362 /nfs/dbraw/zinc/49/93/62/351499362.db2.gz UXMWOEBIPQMAQT-UHFFFAOYSA-N 0 0 158.164 0.934 10 0 ACAERN C[C@@H]1CCC[C@@H](O)O1 39260964 351500076 /nfs/dbraw/zinc/50/00/76/351500076.db2.gz XCNWVNNDBZRDEA-RITPCOANSA-N 0 0 116.160 0.894 10 0 ACAERN C[C@@H]1CCC[C@H](O)O1 39260962 351500252 /nfs/dbraw/zinc/50/02/52/351500252.db2.gz XCNWVNNDBZRDEA-PHDIDXHHSA-N 0 0 116.160 0.894 10 0 ACAERN O=S1(=O)Cc2ncsc2C1 39325635 351500836 /nfs/dbraw/zinc/50/08/36/351500836.db2.gz KRHLLQJKIIMCLR-UHFFFAOYSA-N 0 0 175.234 0.572 10 0 ACAERN CCO[C@H](C)[C@@H](C)O 39339643 351501146 /nfs/dbraw/zinc/50/11/46/351501146.db2.gz SFFDJWPLFTUFQC-PHDIDXHHSA-N 0 0 118.176 0.792 10 0 ACAERN O=c1[nH]c2c([nH]1)CCC2 39325795 351501221 /nfs/dbraw/zinc/50/12/21/351501221.db2.gz KAGJDWXSWVELHY-UHFFFAOYSA-N 0 0 124.143 0.192 10 0 ACAERN O=c1[nH]c2cncc(Cl)c2[nH]1 39325639 351501234 /nfs/dbraw/zinc/50/12/34/351501234.db2.gz GODWNTWPZAVWSK-UHFFFAOYSA-N 0 0 169.571 0.905 10 0 ACAERN CCO[C@@H](C)[C@@H](C)O 39339642 351501274 /nfs/dbraw/zinc/50/12/74/351501274.db2.gz SFFDJWPLFTUFQC-RITPCOANSA-N 0 0 118.176 0.792 10 0 ACAERN OC[C@@H]1CC[C@@H](CO)S1 39292668 351501322 /nfs/dbraw/zinc/50/13/22/351501322.db2.gz DTZYLJFNZGOWLO-WDSKDSINSA-N 0 0 148.227 0.235 10 0 ACAERN OC[C@@H]1CC[C@H](CO)S1 39292666 351501349 /nfs/dbraw/zinc/50/13/49/351501349.db2.gz DTZYLJFNZGOWLO-OLQVQODUSA-N 0 0 148.227 0.235 10 0 ACAERN OC[C@H]1CC[C@H](CO)S1 39292670 351501398 /nfs/dbraw/zinc/50/13/98/351501398.db2.gz DTZYLJFNZGOWLO-PHDIDXHHSA-N 0 0 148.227 0.235 10 0 ACAERN CCOC(=O)c1ccc(F)nc1N 39409136 351501903 /nfs/dbraw/zinc/50/19/03/351501903.db2.gz OZPWCYIYFOVNIO-UHFFFAOYSA-N 0 0 184.170 0.980 10 0 ACAERN C[C@@H]1CCC[C@H]1C(N)=O 39392387 351501951 /nfs/dbraw/zinc/50/19/51/351501951.db2.gz AESZRBRWRMEBDH-PHDIDXHHSA-N 0 0 127.187 0.908 10 0 ACAERN C[C@@H]1CCC[C@@H]1C(N)=O 39392385 351502021 /nfs/dbraw/zinc/50/20/21/351502021.db2.gz AESZRBRWRMEBDH-RITPCOANSA-N 0 0 127.187 0.908 10 0 ACAERN COC(=O)c1ccc(F)nc1N 39409139 351502034 /nfs/dbraw/zinc/50/20/34/351502034.db2.gz KAKZFAMAVITSGN-UHFFFAOYSA-N 0 0 170.143 0.590 10 0 ACAERN OCCCCC1OCCO1 39375029 351502080 /nfs/dbraw/zinc/50/20/80/351502080.db2.gz QUPUQCVMVRBUTO-UHFFFAOYSA-N 0 0 146.186 0.522 10 0 ACAERN O[C@H]1[C@@H]2C[C@@H](c3ccccc32)[C@H]1O 39411617 351502194 /nfs/dbraw/zinc/50/21/94/351502194.db2.gz KKBAQAHAWLUGNK-CKIJPRSSSA-N 0 0 176.215 0.993 10 0 ACAERN C[C@@H]1CCCN1S(C)(=O)=O 39647113 351503095 /nfs/dbraw/zinc/50/30/95/351503095.db2.gz FQZMDOQIYWSURX-ZCFIWIBFSA-N 0 0 163.242 0.430 10 0 ACAERN C[C@@H]1NC(=O)C1(C)C 39434703 351503192 /nfs/dbraw/zinc/50/31/92/351503192.db2.gz ORMWGSZRBHUGBI-BYPYZUCNSA-N 0 0 113.160 0.531 10 0 ACAERN Oc1ccc[nH]c1=S 40148528 351504767 /nfs/dbraw/zinc/50/47/67/351504767.db2.gz OUZIIQKCNAKTHZ-BYPYZUCNSA-N 0 0 127.168 0.315 10 0 ACAERN CC(C)CONC(N)=O 39793160 351504781 /nfs/dbraw/zinc/50/47/81/351504781.db2.gz PFLSCACPKBTXNT-UHFFFAOYSA-N 0 0 132.163 0.242 10 0 ACAERN OCc1cnc(CC2CC2)nc1 39957346 351504789 /nfs/dbraw/zinc/50/47/89/351504789.db2.gz XQAUQFUPXVZDOI-UHFFFAOYSA-N 0 0 164.208 0.921 10 0 ACAERN O[C@H](Cc1ncc[nH]1)[C@H]1CCCO1 40261358 351505446 /nfs/dbraw/zinc/50/54/46/351505446.db2.gz GVHFIDVPGMHPSB-HTQZYQBOSA-N 0 0 182.223 0.492 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)C1CC1 40261375 351505485 /nfs/dbraw/zinc/50/54/85/351505485.db2.gz ATJSSNMBQQMIQX-ZETCQYMHSA-N 0 0 152.197 0.723 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)C(F)(F)F 40261325 351505488 /nfs/dbraw/zinc/50/54/88/351505488.db2.gz QYYPXJFJTDABSN-BYPYZUCNSA-N 0 0 180.129 0.875 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NCC(N)=S 40349453 351505584 /nfs/dbraw/zinc/50/55/84/351505584.db2.gz SNINXRCDXSSJLY-RFZPGFLSSA-N 0 0 172.253 0.045 10 0 ACAERN CC(C)C(=O)NC(C)(C)C(N)=S 40349970 351505614 /nfs/dbraw/zinc/50/56/14/351505614.db2.gz VVFUGQPKKDCIHG-UHFFFAOYSA-N 0 0 188.296 0.823 10 0 ACAERN O[C@H](Cc1ncc[nH]1)C(F)(F)F 40261326 351505624 /nfs/dbraw/zinc/50/56/24/351505624.db2.gz QYYPXJFJTDABSN-SCSAIBSYSA-N 0 0 180.129 0.875 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)[C@H]1CCCO1 40261357 351505674 /nfs/dbraw/zinc/50/56/74/351505674.db2.gz GVHFIDVPGMHPSB-JGVFFNPUSA-N 0 0 182.223 0.492 10 0 ACAERN O[C@H](Cc1ncc[nH]1)C1CC1 40261376 351505715 /nfs/dbraw/zinc/50/57/15/351505715.db2.gz ATJSSNMBQQMIQX-SSDOTTSWSA-N 0 0 152.197 0.723 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H](C)N 40396631 351506418 /nfs/dbraw/zinc/50/64/18/351506418.db2.gz FMESLAHRVPLGSJ-RITPCOANSA-N 0 0 145.202 0.675 10 0 ACAERN C[C@@H]1CCC[C@@]([NH3+])(c2nnn[n-]2)C1 40397091 351506659 /nfs/dbraw/zinc/50/66/59/351506659.db2.gz ITMUYIFBVLIXLE-SVRRBLITSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@@H]1CCC[C@]([NH3+])(c2nnn[n-]2)C1 40397087 351506987 /nfs/dbraw/zinc/50/69/87/351506987.db2.gz ITMUYIFBVLIXLE-HTRCEHHLSA-N 0 0 181.243 0.564 10 0 ACAERN CC(C)C(=O)NCC(N)=S 40451975 351507959 /nfs/dbraw/zinc/50/79/59/351507959.db2.gz JSQLPXPVKAMLHV-UHFFFAOYSA-N 0 0 160.242 0.045 10 0 ACAERN c1noc(CNC2CC2)n1 40454126 351508125 /nfs/dbraw/zinc/50/81/25/351508125.db2.gz ZCGNELJOPHYLND-UHFFFAOYSA-N 0 0 139.158 0.322 10 0 ACAERN CC(C)(Nc1ncccn1)C(N)=O 40675377 351508690 /nfs/dbraw/zinc/50/86/90/351508690.db2.gz SMGKZSJSVPKEOJ-UHFFFAOYSA-N 0 0 180.211 0.152 10 0 ACAERN O=Cc1cnn(-c2ccncn2)c1 40542787 351508842 /nfs/dbraw/zinc/50/88/42/351508842.db2.gz ZEVMSQGZQSDILN-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN CC(C)(Nc1cnccn1)C(N)=O 40675375 351509079 /nfs/dbraw/zinc/50/90/79/351509079.db2.gz QOJPFXANVUAUAB-UHFFFAOYSA-N 0 0 180.211 0.152 10 0 ACAERN CC(C)(Nc1nccs1)C(N)=O 40675381 351509158 /nfs/dbraw/zinc/50/91/58/351509158.db2.gz IXJOBIJZEOMTSB-UHFFFAOYSA-N 0 0 185.252 0.819 10 0 ACAERN CCOc1ncnc(NC)c1N 40707066 351509251 /nfs/dbraw/zinc/50/92/51/351509251.db2.gz OAZFXOWWWPAQHK-UHFFFAOYSA-N 0 0 168.200 0.499 10 0 ACAERN OCc1nc([C@H]2CCCCN2)no1 40557877 351509300 /nfs/dbraw/zinc/50/93/00/351509300.db2.gz YYRNCCNVIMSKDY-ZCFIWIBFSA-N 0 0 183.211 0.377 10 0 ACAERN OCCOc1cccc(F)n1 40711345 351509320 /nfs/dbraw/zinc/50/93/20/351509320.db2.gz QJFISWVQFWVWOL-UHFFFAOYSA-N 0 0 157.144 0.592 10 0 ACAERN C[C@@H]1CCN(C(N)=O)C1 40724294 351509895 /nfs/dbraw/zinc/50/98/95/351509895.db2.gz BMKUOMLSDAQRIP-RXMQYKEDSA-N 0 0 128.175 0.407 10 0 ACAERN C[C@@H]1CCN(C(N)=S)C1 40724291 351510614 /nfs/dbraw/zinc/51/06/14/351510614.db2.gz IRWKEDRNFGRCER-RXMQYKEDSA-N 0 0 144.243 0.572 10 0 ACAERN C[C@@H]1CCN(c2ncc(N)cn2)C1 40717816 351510644 /nfs/dbraw/zinc/51/06/44/351510644.db2.gz ZFOIATVBPSIPGD-SSDOTTSWSA-N 0 0 178.239 0.905 10 0 ACAERN CCOc1ncnc(N)c1N 40724025 351510812 /nfs/dbraw/zinc/51/08/12/351510812.db2.gz PYRLUYGJIBTUJP-UHFFFAOYSA-N 0 0 154.173 0.040 10 0 ACAERN CC(C)CCNc1nc[nH]c(=O)c1N 40796414 351511379 /nfs/dbraw/zinc/51/13/79/351511379.db2.gz VWHNBCPFTXVPQC-UHFFFAOYSA-N 0 0 196.254 0.810 10 0 ACAERN OCCCNc1ccncn1 40863023 351511554 /nfs/dbraw/zinc/51/15/54/351511554.db2.gz KLZVAAOAMIZQSW-UHFFFAOYSA-N 0 0 153.185 0.271 10 0 ACAERN c1cc(NCc2nc[nH]n2)ncn1 40863240 351511609 /nfs/dbraw/zinc/51/16/09/351511609.db2.gz ZLTYHASEZOBSRQ-UHFFFAOYSA-N 0 0 176.183 0.207 10 0 ACAERN CC(C)(Nc1ccncn1)C(N)=O 40863380 351511635 /nfs/dbraw/zinc/51/16/35/351511635.db2.gz ZNEOSMMRADQLRX-UHFFFAOYSA-N 0 0 180.211 0.152 10 0 ACAERN c1cc(NCc2cn[nH]c2)ncn1 40863244 351511795 /nfs/dbraw/zinc/51/17/95/351511795.db2.gz IWJGXKTYRICBRY-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN CC[C@@H](C)Nc1nc[nH]c(=O)c1N 40796499 351512002 /nfs/dbraw/zinc/51/20/02/351512002.db2.gz IYQOSJMZZUNNKF-RXMQYKEDSA-N 0 0 182.227 0.563 10 0 ACAERN c1cc(NC[C@@H]2COCCO2)ncn1 40863295 351512068 /nfs/dbraw/zinc/51/20/68/351512068.db2.gz NPTHZROTFISVDK-MRVPVSSYSA-N 0 0 195.222 0.304 10 0 ACAERN CCOc1ccnc(CO)c1 40882810 351512111 /nfs/dbraw/zinc/51/21/11/351512111.db2.gz WNHBVEZAMRXFAJ-UHFFFAOYSA-N 0 0 153.181 0.973 10 0 ACAERN OCc1cccnc1-n1ccnc1 40879496 351512229 /nfs/dbraw/zinc/51/22/29/351512229.db2.gz CEMPCJGUSGNZKR-UHFFFAOYSA-N 0 0 175.191 0.760 10 0 ACAERN O=Cc1cnc(-c2nc[nH]n2)s1 40996390 351512866 /nfs/dbraw/zinc/51/28/66/351512866.db2.gz PYAZDIPORAAUQM-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN c1cc(NCc2cc[nH]n2)ncn1 41015938 351513079 /nfs/dbraw/zinc/51/30/79/351513079.db2.gz SNGAJRWFDTZUFG-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN CC(C)(Nc1ccc(F)cn1)C(N)=O 41045457 351514362 /nfs/dbraw/zinc/51/43/62/351514362.db2.gz GBBOBGGSBVSYIX-UHFFFAOYSA-N 0 0 197.213 0.897 10 0 ACAERN CC(C)C[C@@H]([NH3+])c1nc(N)n[nH]1 41050724 351514395 /nfs/dbraw/zinc/51/43/95/351514395.db2.gz SKDAIQZHEKHSSK-RXMQYKEDSA-N 0 0 169.232 0.433 10 0 ACAERN c1ncc(C[NH2+]C2CC2)o1 41050806 351514604 /nfs/dbraw/zinc/51/46/04/351514604.db2.gz POBXNDMDIAOTCC-UHFFFAOYSA-N 0 0 138.170 0.927 10 0 ACAERN CC(C)(Nc1ccccn1)C(N)=O 41043342 351514811 /nfs/dbraw/zinc/51/48/11/351514811.db2.gz JXQJWDMJKRIFLW-UHFFFAOYSA-N 0 0 179.223 0.757 10 0 ACAERN c1coc(CNCc2cn[nH]n2)c1 41050772 351514919 /nfs/dbraw/zinc/51/49/19/351514919.db2.gz JXQRWXLMYSGJSF-UHFFFAOYSA-N 0 0 178.195 0.688 10 0 ACAERN CC(C)C[C@H]([NH3+])c1nc(N)n[nH]1 41050723 351514945 /nfs/dbraw/zinc/51/49/45/351514945.db2.gz SKDAIQZHEKHSSK-YFKPBYRVSA-N 0 0 169.232 0.433 10 0 ACAERN CC[C@@H](C)[C@H]([NH3+])c1nc(N)n[nH]1 41050697 351514948 /nfs/dbraw/zinc/51/49/48/351514948.db2.gz HWLZMPANLDHVCB-UHNVWZDZSA-N 0 0 169.232 0.433 10 0 ACAERN OCc1nnc(C2CCCC2)[nH]1 41057813 351516439 /nfs/dbraw/zinc/51/64/39/351516439.db2.gz ZWZTXHFLDBLEFL-UHFFFAOYSA-N 0 0 167.212 0.955 10 0 ACAERN c1cc(NCCn2ccnc2)ncn1 41050997 351516457 /nfs/dbraw/zinc/51/64/57/351516457.db2.gz FFSADRILIBAZJH-UHFFFAOYSA-N 0 0 189.222 0.785 10 0 ACAERN C[C@@](O)(CNN)c1ccccc1 41168075 351517592 /nfs/dbraw/zinc/51/75/92/351517592.db2.gz HZZRAEKBKMRDRK-SECBINFHSA-N 0 0 166.224 0.357 10 0 ACAERN CCS[C@@H](C)C(N)=O 41363952 351518139 /nfs/dbraw/zinc/51/81/39/351518139.db2.gz QSHHWPNGHUSJRC-BYPYZUCNSA-N 0 0 133.216 0.613 10 0 ACAERN CCS[C@H](C)C(N)=O 41363954 351518585 /nfs/dbraw/zinc/51/85/85/351518585.db2.gz QSHHWPNGHUSJRC-SCSAIBSYSA-N 0 0 133.216 0.613 10 0 ACAERN CC[C@@H](C(=O)[O-])[NH+]1CCC(=O)CC1 41671689 351518792 /nfs/dbraw/zinc/51/87/92/351518792.db2.gz RWYKXMUIAUAINH-QMMMGPOBSA-N 0 0 185.223 0.515 10 0 ACAERN OC[C@H](O)CNc1cccc(F)c1 41571380 351519011 /nfs/dbraw/zinc/51/90/11/351519011.db2.gz SPJCUZDTGSMLPX-SECBINFHSA-N 0 0 185.198 0.591 10 0 ACAERN c1nc(CNC2CC2)n[nH]1 42040780 351519549 /nfs/dbraw/zinc/51/95/49/351519549.db2.gz SDZRQYVCAYUNDP-UHFFFAOYSA-N 0 0 138.174 0.057 10 0 ACAERN C[C@@H]1CCC[C@@]([NH3+])(c2n[nH]c(=O)[n-]2)C1 42040155 351519909 /nfs/dbraw/zinc/51/99/09/351519909.db2.gz CPUBUZIUSVZEKK-MUWHJKNJSA-N 0 0 196.254 0.462 10 0 ACAERN C[C@@H]1CCC[C@]([NH3+])(c2n[nH]c(=O)[n-]2)C1 42040149 351520171 /nfs/dbraw/zinc/52/01/71/351520171.db2.gz CPUBUZIUSVZEKK-HZGVNTEJSA-N 0 0 196.254 0.462 10 0 ACAERN c1cnn(CCNc2ccncn2)c1 42541726 351522556 /nfs/dbraw/zinc/52/25/56/351522556.db2.gz ZWCJOPCGYFSKGL-UHFFFAOYSA-N 0 0 189.222 0.785 10 0 ACAERN O=S1(=O)CC[C@H]([C@@H](O)C2CC2)C1 43303925 351527466 /nfs/dbraw/zinc/52/74/66/351527466.db2.gz UOKZCJRUUCSEGF-YUMQZZPRSA-N 0 0 190.264 0.192 10 0 ACAERN O=S1(=O)CC[C@H]([C@H](O)C2CC2)C1 43303927 351527783 /nfs/dbraw/zinc/52/77/83/351527783.db2.gz UOKZCJRUUCSEGF-JGVFFNPUSA-N 0 0 190.264 0.192 10 0 ACAERN O=c1ccn(CCO)c2ccccc12 43373617 351527940 /nfs/dbraw/zinc/52/79/40/351527940.db2.gz AVVHRNOEZOEMAL-UHFFFAOYSA-N 0 0 189.214 0.994 10 0 ACAERN C[C@@H](Oc1ccc(N)c(F)c1)C(N)=O 43472479 351528314 /nfs/dbraw/zinc/52/83/14/351528314.db2.gz BAPIYUMNHZVAKR-RXMQYKEDSA-N 0 0 198.197 0.661 10 0 ACAERN OCCOc1nccnc1Cl 43536643 351529979 /nfs/dbraw/zinc/52/99/79/351529979.db2.gz DEYORWXXQSDREV-UHFFFAOYSA-N 0 0 174.587 0.501 10 0 ACAERN O=c1[n-]c(CC[C@@H]2CCC[NH2+]C2)n[nH]1 43586756 351531748 /nfs/dbraw/zinc/53/17/48/351531748.db2.gz BRYXBAMBIQOZFX-ZETCQYMHSA-N 0 0 196.254 0.030 10 0 ACAERN C[C@@H]1[C@@H](N)c2ccccc2S1(=O)=O 43636245 351531753 /nfs/dbraw/zinc/53/17/53/351531753.db2.gz PYTURSATUBZXEZ-HZGVNTEJSA-N 0 0 197.259 0.862 10 0 ACAERN C[C@@H]1CCC[N@H+](C[C@H](N)C(=O)[O-])C1 43699913 351533159 /nfs/dbraw/zinc/53/31/59/351533159.db2.gz VYFOWNZYILRZKM-SFYZADRCSA-N 0 0 186.255 0.130 10 0 ACAERN C[C@@H](O)c1nc([C@H]2CCCCN2)no1 43647208 351533591 /nfs/dbraw/zinc/53/35/91/351533591.db2.gz HYPQYNWRFJGNHX-RNFRBKRXSA-N 0 0 197.238 0.938 10 0 ACAERN C[C@@H](O)c1nc([C@@H]2CCCCN2)no1 43647204 351533613 /nfs/dbraw/zinc/53/36/13/351533613.db2.gz HYPQYNWRFJGNHX-RQJHMYQMSA-N 0 0 197.238 0.938 10 0 ACAERN C[C@@H]1CCCC[N@@H+]1C[C@H](N)C(=O)[O-] 43699900 351533641 /nfs/dbraw/zinc/53/36/41/351533641.db2.gz WXIDTYKVLYVDEZ-SFYZADRCSA-N 0 0 186.255 0.273 10 0 ACAERN C[C@@H](O)c1nnc(N)s1 43647105 351533664 /nfs/dbraw/zinc/53/36/64/351533664.db2.gz FKIKRCAGPUNEHG-UWTATZPHSA-N 0 0 145.187 0.174 10 0 ACAERN O=c1ccc(-c2cncnc2)c[nH]1 44062960 351534182 /nfs/dbraw/zinc/53/41/82/351534182.db2.gz LMPQVKCDSYKYOX-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O=c1cnc(-c2ccncc2)c[nH]1 44117656 351535197 /nfs/dbraw/zinc/53/51/97/351535197.db2.gz YWFVHUKLCQLTIU-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O=c1cncc(-c2cncnc2)[nH]1 44121680 351535237 /nfs/dbraw/zinc/53/52/37/351535237.db2.gz CIWIARPJUSLIBM-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN O=C1CSC=N1 44120520 351535274 /nfs/dbraw/zinc/53/52/74/351535274.db2.gz SYXIINHHRQQNGK-UHFFFAOYSA-N 0 0 101.130 0.849 10 0 ACAERN O=c1cc[nH]c(-c2cncnc2)c1 44118546 351535378 /nfs/dbraw/zinc/53/53/78/351535378.db2.gz COIUUXAGYASZKO-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O=c1[nH]c(C2CC2)cn2ccnc12 44120648 351535500 /nfs/dbraw/zinc/53/55/00/351535500.db2.gz YSJMZRPGQKJWOF-UHFFFAOYSA-N 0 0 175.191 0.900 10 0 ACAERN O=c1cnc(-c2cscn2)c[nH]1 44117593 351535518 /nfs/dbraw/zinc/53/55/18/351535518.db2.gz LRUJYNRAAZMDSG-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN O=c1cncc(-c2cscn2)[nH]1 44120255 351535562 /nfs/dbraw/zinc/53/55/62/351535562.db2.gz MAULNPYCTKWDSZ-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN O[C@@H]1CCN(c2nccc(Cl)n2)C1 44116881 351535658 /nfs/dbraw/zinc/53/56/58/351535658.db2.gz JNEIOMYUNLFYCC-ZCFIWIBFSA-N 0 0 199.641 0.701 10 0 ACAERN O=c1cnc(-c2cccnc2)c[nH]1 44117670 351535792 /nfs/dbraw/zinc/53/57/92/351535792.db2.gz ZWFCNLFOOSPVLG-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O[C@H]1CCN(c2nccc(Cl)n2)C1 44116878 351535813 /nfs/dbraw/zinc/53/58/13/351535813.db2.gz JNEIOMYUNLFYCC-LURJTMIESA-N 0 0 199.641 0.701 10 0 ACAERN CC(C)CO[C@H]1COCC[C@@H]1O 44219454 351536383 /nfs/dbraw/zinc/53/63/83/351536383.db2.gz QHYLNRONARPCLX-IUCAKERBSA-N 0 0 174.240 0.809 10 0 ACAERN OCc1cccc2[nH]nc(CO)c12 44184974 351536570 /nfs/dbraw/zinc/53/65/70/351536570.db2.gz KUYVNYBNPVSXML-UHFFFAOYSA-N 0 0 178.191 0.548 10 0 ACAERN C[C@@H]([C@@H](C)O)n1cccn1 44182568 351536578 /nfs/dbraw/zinc/53/65/78/351536578.db2.gz ULGJOEWCEFSEKE-NKWVEPMBSA-N 0 0 140.186 0.825 10 0 ACAERN C[C@@H]([C@@H](C)O)n1ccnc1 44180529 351536637 /nfs/dbraw/zinc/53/66/37/351536637.db2.gz OCWNCZOUDLSMHW-NKWVEPMBSA-N 0 0 140.186 0.825 10 0 ACAERN CC(C)CO[C@@H]1COCC[C@H]1O 44219458 351536744 /nfs/dbraw/zinc/53/67/44/351536744.db2.gz QHYLNRONARPCLX-RKDXNWHRSA-N 0 0 174.240 0.809 10 0 ACAERN CCO[C@H]1COCC[C@H]1O 44193029 351536786 /nfs/dbraw/zinc/53/67/86/351536786.db2.gz PQCYEESGEMLROK-RQJHMYQMSA-N 0 0 146.186 0.173 10 0 ACAERN CC(C)CO[C@H]1COCC[C@H]1O 44219462 351536852 /nfs/dbraw/zinc/53/68/52/351536852.db2.gz QHYLNRONARPCLX-BDAKNGLRSA-N 0 0 174.240 0.809 10 0 ACAERN OCCc1cncc(CCO)c1 44379752 351537454 /nfs/dbraw/zinc/53/74/54/351537454.db2.gz RBNGLMUZZNKOFO-UHFFFAOYSA-N 0 0 167.208 0.151 10 0 ACAERN c1ncc2nnnn2c1NC1CC1 44346840 351537480 /nfs/dbraw/zinc/53/74/80/351537480.db2.gz ZNXOTKRXAATPHS-UHFFFAOYSA-N 0 0 176.183 0.094 10 0 ACAERN OCCc1ncnc2[nH]ccc12 44381857 351538958 /nfs/dbraw/zinc/53/89/58/351538958.db2.gz MRCBIOIWKLVSCP-UHFFFAOYSA-N 0 0 163.180 0.493 10 0 ACAERN O=Cc1ccnc2c1CC(=O)N2 44712627 351540076 /nfs/dbraw/zinc/54/00/76/351540076.db2.gz HLODPUSNKKAZMO-UHFFFAOYSA-N 0 0 162.148 0.389 10 0 ACAERN CC(C)CCOC(=O)[C@H](C)N 48636024 351547171 /nfs/dbraw/zinc/54/71/71/351547171.db2.gz CXVIYWWKZLATCV-ZETCQYMHSA-N 0 0 159.229 0.923 10 0 ACAERN c1cn2cnc3oncc3c2n1 45814158 351543063 /nfs/dbraw/zinc/54/30/63/351543063.db2.gz ZBCGKNNXUAVEIG-UHFFFAOYSA-N 0 0 160.136 0.871 10 0 ACAERN c1[nH]cc2snnc12 45803028 351543091 /nfs/dbraw/zinc/54/30/91/351543091.db2.gz BKKNXBNCIIUJNO-UHFFFAOYSA-N 0 0 125.156 0.971 10 0 ACAERN c1ncc2onnc2n1 45787347 351543141 /nfs/dbraw/zinc/54/31/41/351543141.db2.gz DFOGZINTVRYAFE-UHFFFAOYSA-N 0 0 122.087 0.013 10 0 ACAERN c1cn(-c2c[nH]cn2)cn1 45796701 351543265 /nfs/dbraw/zinc/54/32/65/351543265.db2.gz DIEJWUNVACYJEZ-UHFFFAOYSA-N 0 0 134.142 0.595 10 0 ACAERN c1cn(-c2ncc[nH]2)cn1 45796697 351543373 /nfs/dbraw/zinc/54/33/73/351543373.db2.gz QJJIVVYRIRPZTQ-UHFFFAOYSA-N 0 0 134.142 0.595 10 0 ACAERN c1nc2ccc3c(c2s1)=NCN=3 45237982 351543407 /nfs/dbraw/zinc/54/34/07/351543407.db2.gz IWVBGTNYKFDBHD-UHFFFAOYSA-N 0 0 175.216 0.507 10 0 ACAERN C[C@@H]1[NH2+][C@H](C)c2[n-][nH]c(=O)c21 45821555 351544103 /nfs/dbraw/zinc/54/41/03/351544103.db2.gz WVUOMBXSERHHOX-IUYQGCFVSA-N 0 0 153.185 0.841 10 0 ACAERN c1ccc2c(c1)[nH]n1nnnc21 45821491 351544245 /nfs/dbraw/zinc/54/42/45/351544245.db2.gz INOKTBGBZFDMJD-UHFFFAOYSA-N 0 0 159.152 0.606 10 0 ACAERN O=c1cnc2c(O)cccc2[nH]1 45823621 351544325 /nfs/dbraw/zinc/54/43/25/351544325.db2.gz AVGWOAGRYJYVAC-UHFFFAOYSA-N 0 0 162.148 0.629 10 0 ACAERN c1cnc2nc3[nH]cnc3nc2n1 45821119 351544386 /nfs/dbraw/zinc/54/43/86/351544386.db2.gz YXHWPMWOZOCBIX-UHFFFAOYSA-N 0 0 172.151 0.296 10 0 ACAERN C[C@@H]1NN=C2C(=O)CCC[C@H]21 45821514 351544392 /nfs/dbraw/zinc/54/43/92/351544392.db2.gz RWXPMASAMCKLFI-WDSKDSINSA-N 0 0 152.197 0.703 10 0 ACAERN O=Cc1ccc2ncc(=O)[nH]c2c1 45823650 351544485 /nfs/dbraw/zinc/54/44/85/351544485.db2.gz WRZYVOMMETZCES-UHFFFAOYSA-N 0 0 174.159 0.736 10 0 ACAERN c1ccc2nc3n[nH]nc3nc2c1 45823627 351544551 /nfs/dbraw/zinc/54/45/51/351544551.db2.gz PUCMIBMEMIEDMR-UHFFFAOYSA-N 0 0 171.163 0.901 10 0 ACAERN C[C@@H]1NN=C2C(=O)CCC[C@@H]21 45821518 351544677 /nfs/dbraw/zinc/54/46/77/351544677.db2.gz RWXPMASAMCKLFI-NTSWFWBYSA-N 0 0 152.197 0.703 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C)c2c1[n-][nH]c2=O 45821551 351544736 /nfs/dbraw/zinc/54/47/36/351544736.db2.gz WVUOMBXSERHHOX-IMJSIDKUSA-N 0 0 153.185 0.841 10 0 ACAERN O=c1cnc2cccc(O)c2[nH]1 45823623 351544757 /nfs/dbraw/zinc/54/47/57/351544757.db2.gz GTILVJOSRGCKTG-UHFFFAOYSA-N 0 0 162.148 0.629 10 0 ACAERN C[C@@H]1[NH2+][C@H](C)c2c1[n-][nH]c2=O 45821549 351544894 /nfs/dbraw/zinc/54/48/94/351544894.db2.gz WVUOMBXSERHHOX-DMTCNVIQSA-N 0 0 153.185 0.841 10 0 ACAERN CC/C=C(\C)[C@@H](O)[C@@H](C)C(N)=O 49601663 351546730 /nfs/dbraw/zinc/54/67/30/351546730.db2.gz KYKBHRVKONYRBO-ZZTMBZGHSA-N 0 0 171.240 0.825 10 0 ACAERN CC/C=C(\C)[C@H](O)[C@H](C)C(N)=O 49601665 351546921 /nfs/dbraw/zinc/54/69/21/351546921.db2.gz KYKBHRVKONYRBO-JBGJSGBSSA-N 0 0 171.240 0.825 10 0 ACAERN CC/C=C(\C)[C@@H](O)[C@H](C)C(N)=O 49601667 351546928 /nfs/dbraw/zinc/54/69/28/351546928.db2.gz KYKBHRVKONYRBO-LXBADBFVSA-N 0 0 171.240 0.825 10 0 ACAERN CC/C=C(\C)[C@H](O)[C@@H](C)C(N)=O 49601661 351547241 /nfs/dbraw/zinc/54/72/41/351547241.db2.gz KYKBHRVKONYRBO-KTERXBQFSA-N 0 0 171.240 0.825 10 0 ACAERN OC1CCN(Cc2cnccn2)CC1 50103598 351551461 /nfs/dbraw/zinc/55/14/61/351551461.db2.gz JXGUGNGRLJISQK-UHFFFAOYSA-N 0 0 193.250 0.433 10 0 ACAERN OCC1CCN(Cc2ncon2)CC1 50104681 351551708 /nfs/dbraw/zinc/55/17/08/351551708.db2.gz RLUBZHFGIBBRTF-UHFFFAOYSA-N 0 0 197.238 0.274 10 0 ACAERN CC(C)(O)C1N=NC(=S)N1 50039607 351551846 /nfs/dbraw/zinc/55/18/46/351551846.db2.gz AUQXNLYTNGHAGD-UHFFFAOYSA-N 0 0 159.214 0.321 10 0 ACAERN CC(C)(O)c1n[nH]c(C2CC2)n1 50039596 351551909 /nfs/dbraw/zinc/55/19/09/351551909.db2.gz NNKQMZDKEAZPMX-UHFFFAOYSA-N 0 0 167.212 0.910 10 0 ACAERN OC[C@@H]1CCCN(Cc2ncno2)C1 50104413 351552076 /nfs/dbraw/zinc/55/20/76/351552076.db2.gz UVVNJDJBOLOYAD-MRVPVSSYSA-N 0 0 197.238 0.274 10 0 ACAERN OC[C@@H]1CCCN1Cc1ncon1 50113620 351552192 /nfs/dbraw/zinc/55/21/92/351552192.db2.gz VEVVRDIIRMWUGX-ZETCQYMHSA-N 0 0 183.211 0.026 10 0 ACAERN CC[C@@H](C)NC(=O)c1[nH]nc(C)c1N 50305274 351552901 /nfs/dbraw/zinc/55/29/01/351552901.db2.gz CCMPWBQOQLYVBF-RXMQYKEDSA-N 0 0 196.254 0.829 10 0 ACAERN C[C@@H]1C[C@H]1c1nnc(CN)o1 50283461 351553142 /nfs/dbraw/zinc/55/31/42/351553142.db2.gz SMERHGTYHFLRGR-RFZPGFLSSA-N 0 0 153.185 0.652 10 0 ACAERN C[C@@H]1C[C@@H]1c1nnc(CN)o1 50283459 351553231 /nfs/dbraw/zinc/55/32/31/351553231.db2.gz SMERHGTYHFLRGR-UHNVWZDZSA-N 0 0 153.185 0.652 10 0 ACAERN CC(C)CNC(=O)c1ccc(N)nn1 50697432 351555142 /nfs/dbraw/zinc/55/51/42/351555142.db2.gz PCELSXJFPZXZJW-UHFFFAOYSA-N 0 0 194.238 0.445 10 0 ACAERN c1nnc(CNC2CC2)o1 50616306 351555019 /nfs/dbraw/zinc/55/50/19/351555019.db2.gz VXKHFEBKGHOJHV-UHFFFAOYSA-N 0 0 139.158 0.322 10 0 ACAERN O[C@H](Cc1ncc[nH]1)[C@@H]1CCCCO1 50971997 351555100 /nfs/dbraw/zinc/55/51/00/351555100.db2.gz IZGMMUPMFPHMAO-BDAKNGLRSA-N 0 0 196.250 0.882 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)[C@@H]1CCCCO1 50971995 351555233 /nfs/dbraw/zinc/55/52/33/351555233.db2.gz IZGMMUPMFPHMAO-IUCAKERBSA-N 0 0 196.250 0.882 10 0 ACAERN O[C@@H](Cc1ncc[nH]1)[C@H]1CCCCO1 50971999 351555259 /nfs/dbraw/zinc/55/52/59/351555259.db2.gz IZGMMUPMFPHMAO-DTWKUNHWSA-N 0 0 196.250 0.882 10 0 ACAERN O[C@H](Cc1ncc[nH]1)[C@H]1CCCCO1 50972001 351555443 /nfs/dbraw/zinc/55/54/43/351555443.db2.gz IZGMMUPMFPHMAO-RKDXNWHRSA-N 0 0 196.250 0.882 10 0 ACAERN C[C@@H]1CCN(Cc2nnsc2N)C1 50814631 351555454 /nfs/dbraw/zinc/55/54/54/351555454.db2.gz MZYYPQIMIXOLHZ-ZCFIWIBFSA-N 0 0 198.295 0.962 10 0 ACAERN CC[C@@H](C)NC(=O)c1ccc(N)nn1 50697367 351555574 /nfs/dbraw/zinc/55/55/74/351555574.db2.gz KRYOBQPWGBKOLR-ZCFIWIBFSA-N 0 0 194.238 0.587 10 0 ACAERN CCOc1ccccc1[C@@H](O)C(N)=O 50977033 351555780 /nfs/dbraw/zinc/55/57/80/351555780.db2.gz LONSDNPEKYZTQL-SECBINFHSA-N 0 0 195.218 0.604 10 0 ACAERN CC(C)C[C@@H](CO)NC=O 50607515 351555827 /nfs/dbraw/zinc/55/58/27/351555827.db2.gz IKIJDZZVCIOESY-ZETCQYMHSA-N 0 0 145.202 0.139 10 0 ACAERN CCOCc1nnsc1NN 51148510 351556573 /nfs/dbraw/zinc/55/65/73/351556573.db2.gz YLECPPIFDNEEKO-UHFFFAOYSA-N 0 0 174.229 0.360 10 0 ACAERN CC[C@@H](C)CN1CCNCC1=O 51666569 351558348 /nfs/dbraw/zinc/55/83/48/351558348.db2.gz ROZGYAVWPKKZFV-MRVPVSSYSA-N 0 0 170.256 0.464 10 0 ACAERN O=c1ccnc([C@@H]2CCOC2)[nH]1 51691271 351559092 /nfs/dbraw/zinc/55/90/92/351559092.db2.gz ZRAKGEZKCSUYIJ-ZCFIWIBFSA-N 0 0 166.180 0.274 10 0 ACAERN O=c1ccnc([C@H]2CCOC2)[nH]1 51691272 351559280 /nfs/dbraw/zinc/55/92/80/351559280.db2.gz ZRAKGEZKCSUYIJ-LURJTMIESA-N 0 0 166.180 0.274 10 0 ACAERN c1nc(CNC2CC2)no1 51861631 351560326 /nfs/dbraw/zinc/56/03/26/351560326.db2.gz UKHVTAAMLCZOHE-UHFFFAOYSA-N 0 0 139.158 0.322 10 0 ACAERN OCCOc1ccnc(Cl)n1 51848898 351560378 /nfs/dbraw/zinc/56/03/78/351560378.db2.gz VXTPUIDYERRWSU-UHFFFAOYSA-N 0 0 174.587 0.501 10 0 ACAERN C[C@@H](Oc1ccc(F)cc1N)C(N)=O 52064899 351562457 /nfs/dbraw/zinc/56/24/57/351562457.db2.gz DKXXUUBXMQUKGT-RXMQYKEDSA-N 0 0 198.197 0.661 10 0 ACAERN OCc1nccn1CC1CCOCC1 52174710 351563800 /nfs/dbraw/zinc/56/38/00/351563800.db2.gz WNKHVTANMCDLGT-UHFFFAOYSA-N 0 0 196.250 0.802 10 0 ACAERN c1ncc2nnnn2c1NC1CCC1 52211379 351563832 /nfs/dbraw/zinc/56/38/32/351563832.db2.gz UIJKQHFHNLYBQL-UHFFFAOYSA-N 0 0 190.210 0.484 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cc(N)cn1C 52268369 351564511 /nfs/dbraw/zinc/56/45/11/351564511.db2.gz KAHBSJMGHWKANN-HTRCEHHLSA-N 0 0 193.250 0.746 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cc(N)c[nH]1 52268333 351564535 /nfs/dbraw/zinc/56/45/35/351564535.db2.gz MBOASHZIDYUVJT-IYSWYEEDSA-N 0 0 179.223 0.735 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(N)cn1C 52268362 351564616 /nfs/dbraw/zinc/56/46/16/351564616.db2.gz KAHBSJMGHWKANN-SVRRBLITSA-N 0 0 193.250 0.746 10 0 ACAERN C[C@@H]1C[C@H]1[NH2+]CC(=O)[O-] 52287380 351565476 /nfs/dbraw/zinc/56/54/76/351565476.db2.gz LRODEGCZEYXYPD-RFZPGFLSSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@@H]1C[C@@H]1[NH2+]CC(=O)[O-] 52287375 351565956 /nfs/dbraw/zinc/56/59/56/351565956.db2.gz LRODEGCZEYXYPD-UHNVWZDZSA-N 0 0 129.159 0.069 10 0 ACAERN C[C@@H]1C[C@@H]1NC(N)=O 52278799 351565994 /nfs/dbraw/zinc/56/59/94/351565994.db2.gz DEQVVJXPFXGTRV-DMTCNVIQSA-N 0 0 114.148 0.063 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1ncc(N)cn1 52273378 351566011 /nfs/dbraw/zinc/56/60/11/351566011.db2.gz GSBLOINVDDQCKV-VDTYLAMSSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@@H]1C[C@H]1Nc1ncc(N)cn1 52273381 351566105 /nfs/dbraw/zinc/56/61/05/351566105.db2.gz GSBLOINVDDQCKV-IYSWYEEDSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@@H]1C[C@H]1NC(N)=O 52278804 351566134 /nfs/dbraw/zinc/56/61/34/351566134.db2.gz DEQVVJXPFXGTRV-QWWZWVQMSA-N 0 0 114.148 0.063 10 0 ACAERN C[C@@H]1C[C@@H]1N1CCC(=O)C1 52288668 351566399 /nfs/dbraw/zinc/56/63/99/351566399.db2.gz OQDJTEWCEZPZFG-SVRRBLITSA-N 0 0 139.198 0.670 10 0 ACAERN C[C@@H]1C[C@H]1N1CCC(=O)C1 52288675 351566574 /nfs/dbraw/zinc/56/65/74/351566574.db2.gz OQDJTEWCEZPZFG-HTRCEHHLSA-N 0 0 139.198 0.670 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CSCN1 52289388 351566919 /nfs/dbraw/zinc/56/69/19/351566919.db2.gz XAYBPEHOJNWNRG-VQVTYTSYSA-N 0 0 186.280 0.174 10 0 ACAERN C[C@@H]1C[C@H]1N1CCC(=O)C1=O 52288695 351566968 /nfs/dbraw/zinc/56/69/68/351566968.db2.gz VISMZQLUEVHSQR-PHDIDXHHSA-N 0 0 153.181 0.196 10 0 ACAERN C[C@@H]1C[C@@H]1N1C(=O)C=CC1=O 52289944 351566977 /nfs/dbraw/zinc/56/69/77/351566977.db2.gz HVFJZPGVQCBFAE-RITPCOANSA-N 0 0 151.165 0.320 10 0 ACAERN C[C@@H]1C[C@H]1N1C(=O)C=CC1=O 52289949 351567050 /nfs/dbraw/zinc/56/70/50/351567050.db2.gz HVFJZPGVQCBFAE-PHDIDXHHSA-N 0 0 151.165 0.320 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CSCN1 52289392 351567097 /nfs/dbraw/zinc/56/70/97/351567097.db2.gz XAYBPEHOJNWNRG-QYNIQEEDSA-N 0 0 186.280 0.174 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1ccc(N)nc1 52303768 351567366 /nfs/dbraw/zinc/56/73/66/351567366.db2.gz MFZHFDMINWMKDR-HTRCEHHLSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cc(N)ccn1 52303758 351567688 /nfs/dbraw/zinc/56/76/88/351567688.db2.gz YDUGVOOWRXJGLX-HTRCEHHLSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(N)ccn1 52303752 351567701 /nfs/dbraw/zinc/56/77/01/351567701.db2.gz YDUGVOOWRXJGLX-SVRRBLITSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(N)nn1 52302819 351567732 /nfs/dbraw/zinc/56/77/32/351567732.db2.gz BDXFPYISUDTXOU-VDTYLAMSSA-N 0 0 192.222 0.197 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1c[nH]nc1N 52298182 351567886 /nfs/dbraw/zinc/56/78/86/351567886.db2.gz XMIKYEBOAKJGPG-XINAWCOVSA-N 0 0 180.211 0.130 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1c[nH]nc1N 52298186 351568070 /nfs/dbraw/zinc/56/80/70/351568070.db2.gz XMIKYEBOAKJGPG-INEUFUBQSA-N 0 0 180.211 0.130 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(N)nc1 52303762 351568130 /nfs/dbraw/zinc/56/81/30/351568130.db2.gz MFZHFDMINWMKDR-SVRRBLITSA-N 0 0 191.234 0.802 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1ccc(N)nn1 52302826 351568135 /nfs/dbraw/zinc/56/81/35/351568135.db2.gz BDXFPYISUDTXOU-IYSWYEEDSA-N 0 0 192.222 0.197 10 0 ACAERN c1nnc(C[NH2+][C@@H]2CCCSC2)[nH]1 61588765 351582371 /nfs/dbraw/zinc/58/23/71/351582371.db2.gz JEAMXBCWGUQBBU-SSDOTTSWSA-N 0 0 198.295 0.790 10 0 ACAERN c1cnnc(NCCn2cccn2)c1 52831089 351568688 /nfs/dbraw/zinc/56/86/88/351568688.db2.gz OUXFZGPHYGBSRQ-UHFFFAOYSA-N 0 0 189.222 0.785 10 0 ACAERN c1cnnc(NCc2nc[nH]n2)c1 52830899 351568698 /nfs/dbraw/zinc/56/86/98/351568698.db2.gz GRXCJHJCCVYGLP-UHFFFAOYSA-N 0 0 176.183 0.207 10 0 ACAERN CC(C)(O)c1nnc2ccc(N)cn12 53146565 351568804 /nfs/dbraw/zinc/56/88/04/351568804.db2.gz KEHSEGKDHKHTAQ-UHFFFAOYSA-N 0 0 192.222 0.539 10 0 ACAERN C[C@@H](O)c1nnc2ccc(N)cn12 53146561 351568901 /nfs/dbraw/zinc/56/89/01/351568901.db2.gz BMABRVFCCUGGIR-RXMQYKEDSA-N 0 0 178.195 0.365 10 0 ACAERN c1cnnc(NCCn2ccnc2)c1 52831072 351568910 /nfs/dbraw/zinc/56/89/10/351568910.db2.gz CAQIMPFIRMVJAB-UHFFFAOYSA-N 0 0 189.222 0.785 10 0 ACAERN c1cnnc(NC[C@@H]2CCOC2)c1 52830983 351568974 /nfs/dbraw/zinc/56/89/74/351568974.db2.gz TTWOQQZWTCLEED-QMMMGPOBSA-N 0 0 179.223 0.925 10 0 ACAERN OCCCNc1cccnn1 52815958 351569143 /nfs/dbraw/zinc/56/91/43/351569143.db2.gz GDXBBEXKRSUTHW-UHFFFAOYSA-N 0 0 153.185 0.271 10 0 ACAERN CC(C)(Nc1cccnn1)C(N)=O 52831044 351569208 /nfs/dbraw/zinc/56/92/08/351569208.db2.gz JOSVVRQOESKEAQ-UHFFFAOYSA-N 0 0 180.211 0.152 10 0 ACAERN CCOCc1nnc2n1CCN[C@H]2C 53710792 351570303 /nfs/dbraw/zinc/57/03/03/351570303.db2.gz IDBXBFKBUVQAGT-ZETCQYMHSA-N 0 0 196.254 0.479 10 0 ACAERN C[C@@H](O)c1cnc(N)s1 54160826 351571518 /nfs/dbraw/zinc/57/15/18/351571518.db2.gz SUXKQNSZVCCRGX-GSVOUGTGSA-N 0 0 144.199 0.779 10 0 ACAERN CC[C@@H](C)Cn1c(N)cc(=O)[nH]c1=O 54473581 351573637 /nfs/dbraw/zinc/57/36/37/351573637.db2.gz IHPQEZFHHPMGOU-ZCFIWIBFSA-N 0 0 197.238 0.165 10 0 ACAERN c1nc(CNc2cn[nH]c2)c[nH]1 54764083 351574710 /nfs/dbraw/zinc/57/47/10/351574710.db2.gz MZDOZGAWROABDO-UHFFFAOYSA-N 0 0 163.184 0.745 10 0 ACAERN c1cc(CNc2cn[nH]c2)ncn1 54788950 351574736 /nfs/dbraw/zinc/57/47/36/351574736.db2.gz BZSCELADEJDGAK-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN c1ncc(CNc2cn[nH]c2)cn1 54767261 351575445 /nfs/dbraw/zinc/57/54/45/351575445.db2.gz CASIHKJGBWSNOR-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN CC(C)(Nc1ncccc1F)C(N)=O 54700727 351575554 /nfs/dbraw/zinc/57/55/54/351575554.db2.gz ZURKAJZSONEWIU-UHFFFAOYSA-N 0 0 197.213 0.897 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1csc(N)n1 55189284 351577092 /nfs/dbraw/zinc/57/70/92/351577092.db2.gz NXFGLOYVFSVVCQ-UHNVWZDZSA-N 0 0 197.263 0.864 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1csc(N)n1 55189288 351577224 /nfs/dbraw/zinc/57/72/24/351577224.db2.gz NXFGLOYVFSVVCQ-RFZPGFLSSA-N 0 0 197.263 0.864 10 0 ACAERN C[C@@H]1CCCN1C(=O)c1nc(N)n[nH]1 55168448 351577287 /nfs/dbraw/zinc/57/72/87/351577287.db2.gz WZQLVNXZPKNAND-RXMQYKEDSA-N 0 0 195.226 0.011 10 0 ACAERN OCc1nnc2n1CCCCC2 57354431 351578429 /nfs/dbraw/zinc/57/84/29/351578429.db2.gz PGWXUOARXFJOES-UHFFFAOYSA-N 0 0 167.212 0.497 10 0 ACAERN CC(C)CCN1C(=O)CC[C@H](N)C1=O 57937742 351580055 /nfs/dbraw/zinc/58/00/55/351580055.db2.gz QNDUQNBUPCTXDX-QMMMGPOBSA-N 0 0 198.266 0.509 10 0 ACAERN CC(C)CCN1C(=O)CC[C@@H](N)C1=O 57937744 351580250 /nfs/dbraw/zinc/58/02/50/351580250.db2.gz QNDUQNBUPCTXDX-MRVPVSSYSA-N 0 0 198.266 0.509 10 0 ACAERN CCOc1cc(C)nc(NCCO)n1 58825855 351581022 /nfs/dbraw/zinc/58/10/22/351581022.db2.gz MBWZAOBTFPBABZ-UHFFFAOYSA-N 0 0 197.238 0.588 10 0 ACAERN CCOc1ccnc(NC)n1 58825467 351581132 /nfs/dbraw/zinc/58/11/32/351581132.db2.gz DOMDXJCXKCCLJQ-UHFFFAOYSA-N 0 0 153.185 0.917 10 0 ACAERN CCOc1ccnc(NCCO)n1 58825560 351581237 /nfs/dbraw/zinc/58/12/37/351581237.db2.gz IYJKPIWAPUNYIC-UHFFFAOYSA-N 0 0 183.211 0.280 10 0 ACAERN c1n[nH]cc1C[NH2+]C[C@H]1CCCO1 60394170 351582180 /nfs/dbraw/zinc/58/21/80/351582180.db2.gz BGMHWJRZQWPFAS-SECBINFHSA-N 0 0 181.239 0.678 10 0 ACAERN c1nnc(C[NH2+][C@H]2CCCSC2)[nH]1 61588766 351582306 /nfs/dbraw/zinc/58/23/06/351582306.db2.gz JEAMXBCWGUQBBU-ZETCQYMHSA-N 0 0 198.295 0.790 10 0 ACAERN c1n[nH]cc1C[NH2+]C[C@@H]1CCCO1 60394169 351582821 /nfs/dbraw/zinc/58/28/21/351582821.db2.gz BGMHWJRZQWPFAS-VIFPVBQESA-N 0 0 181.239 0.678 10 0 ACAERN O=Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1 60239997 351582934 /nfs/dbraw/zinc/58/29/34/351582934.db2.gz OXHWXGDYGAVRHI-UHFFFAOYSA-N 0 0 190.158 0.029 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nccn(C)c1=O 61752249 351583255 /nfs/dbraw/zinc/58/32/55/351583255.db2.gz WHQYVQWZPQHWQM-RQJHMYQMSA-N 0 0 179.223 0.601 10 0 ACAERN O[C@H]1CCN(Cc2cnccn2)C1 61708256 351583399 /nfs/dbraw/zinc/58/33/99/351583399.db2.gz QPGLCUWKNPLAHI-VIFPVBQESA-N 0 0 179.223 0.043 10 0 ACAERN O[C@@H]1CCN(Cc2cnccn2)C1 61708257 351583899 /nfs/dbraw/zinc/58/38/99/351583899.db2.gz QPGLCUWKNPLAHI-SECBINFHSA-N 0 0 179.223 0.043 10 0 ACAERN C[C@H](Sc1cnn(C)c1)C(N)=O 61680127 351584085 /nfs/dbraw/zinc/58/40/85/351584085.db2.gz YQYMUYZGYMYOGK-YFKPBYRVSA-N 0 0 185.252 0.386 10 0 ACAERN OCc1cn(-c2ccc(O)cc2)nn1 62217549 351586059 /nfs/dbraw/zinc/58/60/59/351586059.db2.gz GLDLTKYJKMADIR-UHFFFAOYSA-N 0 0 191.190 0.465 10 0 ACAERN OCCCCN1CCn2ccnc2C1 62255187 351587937 /nfs/dbraw/zinc/58/79/37/351587937.db2.gz XHQCUZZFXDNKNM-UHFFFAOYSA-N 0 0 195.266 0.471 10 0 ACAERN CC(C)CC(=O)NC(N)=O 70019551 351601727 /nfs/dbraw/zinc/60/17/27/351601727.db2.gz KBJPBSNKRUDROY-UHFFFAOYSA-N 0 0 144.174 0.227 10 0 ACAERN CCSCC[C@H](N)C(=O)OC 62597389 351588765 /nfs/dbraw/zinc/58/87/65/351588765.db2.gz BUOIIQFTBLIAGY-LURJTMIESA-N 0 0 177.269 0.630 10 0 ACAERN O=c1[nH]c2c(F)c(F)ccc2c(=O)o1 62821949 351589586 /nfs/dbraw/zinc/58/95/86/351589586.db2.gz YGZKYNDUEWZXRC-UHFFFAOYSA-N 0 0 199.112 0.760 10 0 ACAERN OC[C@H](O)Cn1ccc2ccccc21 62719908 351589644 /nfs/dbraw/zinc/58/96/44/351589644.db2.gz PWJDOJGFAOVBHD-SNVBAGLBSA-N 0 0 191.230 0.995 10 0 ACAERN CCOc1cncc(C(=O)NC)c1 64552353 351592156 /nfs/dbraw/zinc/59/21/56/351592156.db2.gz QJIUIQCTWPJMHB-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN OCc1ccsn1 66308965 351593015 /nfs/dbraw/zinc/59/30/15/351593015.db2.gz CITJCTCNTRIEKZ-UHFFFAOYSA-N 0 0 115.157 0.635 10 0 ACAERN CC[C@@H](C)n1nc(N)nc1N 68576240 351594724 /nfs/dbraw/zinc/59/47/24/351594724.db2.gz UMWDFFAPLYJQKS-SCSAIBSYSA-N 0 0 155.205 0.414 10 0 ACAERN NC(=O)CC[C@H]1CCCCO1 68949918 351596107 /nfs/dbraw/zinc/59/61/07/351596107.db2.gz BQMHROBGBKONTA-SSDOTTSWSA-N 0 0 157.213 0.821 10 0 ACAERN NC(=O)CC[C@@H]1CCCCO1 68949916 351596233 /nfs/dbraw/zinc/59/62/33/351596233.db2.gz BQMHROBGBKONTA-ZETCQYMHSA-N 0 0 157.213 0.821 10 0 ACAERN O[C@H]1CCO[C@@H]([C@@H]2CCOC2)C1 69850617 351599719 /nfs/dbraw/zinc/59/97/19/351599719.db2.gz ZLRAOTPRRQFMRC-HRDYMLBCSA-N 0 0 172.224 0.563 10 0 ACAERN O[C@H]1CCO[C@H]([C@@H]2CCOC2)C1 69850616 351599769 /nfs/dbraw/zinc/59/97/69/351599769.db2.gz ZLRAOTPRRQFMRC-VGMNWLOBSA-N 0 0 172.224 0.563 10 0 ACAERN NC(=O)N1CCCC[C@H]1C(N)=S 70662951 351606106 /nfs/dbraw/zinc/60/61/06/351606106.db2.gz FLPDSQKVQYPERE-YFKPBYRVSA-N 0 0 187.268 0.206 10 0 ACAERN NC(=O)N1CCCC[C@@H]1C(N)=S 70662952 351606109 /nfs/dbraw/zinc/60/61/09/351606109.db2.gz FLPDSQKVQYPERE-RXMQYKEDSA-N 0 0 187.268 0.206 10 0 ACAERN C[C@@H](O)c1csc(NC(N)=O)n1 70850494 351607694 /nfs/dbraw/zinc/60/76/94/351607694.db2.gz HZKKOTKRBVAGPK-GSVOUGTGSA-N 0 0 187.224 0.687 10 0 ACAERN C[C@H](O)c1csc(NC(N)=O)n1 70850492 351607751 /nfs/dbraw/zinc/60/77/51/351607751.db2.gz HZKKOTKRBVAGPK-VKHMYHEASA-N 0 0 187.224 0.687 10 0 ACAERN Cn1ccnc1CNc1ccncn1 70853841 351607783 /nfs/dbraw/zinc/60/77/83/351607783.db2.gz PEYFEDKHEXJURR-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN Cn1ccnc1CN1CN=NC1=S 70853952 351607933 /nfs/dbraw/zinc/60/79/33/351607933.db2.gz QUPOBQCTFRVLLT-UHFFFAOYSA-N 0 0 195.251 0.349 10 0 ACAERN Cn1ccnc1CN1CCC(=O)C1 70853602 351608094 /nfs/dbraw/zinc/60/80/94/351608094.db2.gz LUIDCKMLVRICTF-UHFFFAOYSA-N 0 0 179.223 0.195 10 0 ACAERN Cc1noc([C@@H](C)[C@H](C)O)n1 70998077 351609465 /nfs/dbraw/zinc/60/94/65/351609465.db2.gz LAJNQHLAKCDPIC-WHFBIAKZSA-N 0 0 156.185 0.862 10 0 ACAERN Cc1noc([C@H](C)[C@H](C)O)n1 70998079 351609591 /nfs/dbraw/zinc/60/95/91/351609591.db2.gz LAJNQHLAKCDPIC-UHNVWZDZSA-N 0 0 156.185 0.862 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])Cc2nc[nH]c21 71478762 351610720 /nfs/dbraw/zinc/61/07/20/351610720.db2.gz XTSJJYNGLGHMEP-UJURSFKZSA-N 0 0 181.195 0.070 10 0 ACAERN C[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2nc[nH]c21 71478767 351610656 /nfs/dbraw/zinc/61/06/56/351610656.db2.gz XTSJJYNGLGHMEP-NJGYIYPDSA-N 0 0 181.195 0.070 10 0 ACAERN OC[C@H](O)c1cc(F)ccc1F 71496765 351611479 /nfs/dbraw/zinc/61/14/79/351611479.db2.gz JHFNAEYQWSSCDD-QMMMGPOBSA-N 0 0 174.146 0.991 10 0 ACAERN OC[C@H](O)c1ccc(F)c(F)c1 71496768 351611880 /nfs/dbraw/zinc/61/18/80/351611880.db2.gz VTLXXTRFQRTJKK-QMMMGPOBSA-N 0 0 174.146 0.991 10 0 ACAERN OC[C@@H](O)c1cc(F)ccc1F 71496763 351611980 /nfs/dbraw/zinc/61/19/80/351611980.db2.gz JHFNAEYQWSSCDD-MRVPVSSYSA-N 0 0 174.146 0.991 10 0 ACAERN OC[C@H](O)c1ccc(F)cc1F 71496771 351612012 /nfs/dbraw/zinc/61/20/12/351612012.db2.gz PAFJIHSCEHOAMQ-QMMMGPOBSA-N 0 0 174.146 0.991 10 0 ACAERN OC[C@@H](O)c1ccc(F)cc1F 71496770 351612125 /nfs/dbraw/zinc/61/21/25/351612125.db2.gz PAFJIHSCEHOAMQ-MRVPVSSYSA-N 0 0 174.146 0.991 10 0 ACAERN C[C@@H](O)n1ncc2nccnc21 71603072 351612605 /nfs/dbraw/zinc/61/26/05/351612605.db2.gz AEELJAMJXLGUTB-RXMQYKEDSA-N 0 0 164.168 0.337 10 0 ACAERN CCO[C@@H]1CC(CO)=NO1 71788781 351614182 /nfs/dbraw/zinc/61/41/82/351614182.db2.gz KZDBMNWIBMNROP-LURJTMIESA-N 0 0 145.158 0.118 10 0 ACAERN O=S(=O)([O-])C[C@@H]1CCCC[NH2+]1 72194498 351614549 /nfs/dbraw/zinc/61/45/49/351614549.db2.gz DPACDKNYTURBKS-LURJTMIESA-N 0 0 179.241 0.016 10 0 ACAERN O=S(=O)([O-])C[C@H]1CCCC[NH2+]1 72194499 351614769 /nfs/dbraw/zinc/61/47/69/351614769.db2.gz DPACDKNYTURBKS-ZCFIWIBFSA-N 0 0 179.241 0.016 10 0 ACAERN Oc1cnc(-n2cccc2)nc1 72192063 351614950 /nfs/dbraw/zinc/61/49/50/351614950.db2.gz GZMYMZKPJAHXIZ-UHFFFAOYSA-N 0 0 161.164 0.973 10 0 ACAERN O=c1ccc(-c2cncnc2)n[nH]1 72204682 351615797 /nfs/dbraw/zinc/61/57/97/351615797.db2.gz CNFAJRNMERUDSH-UHFFFAOYSA-N 0 0 174.163 0.639 10 0 ACAERN c1nc([C@H]2CCCO2)n[nH]1 72236842 351617655 /nfs/dbraw/zinc/61/76/55/351617655.db2.gz NBLPCDQEVWAQCO-RXMQYKEDSA-N 0 0 139.158 0.656 10 0 ACAERN c1nc([C@@H]2CCCO2)n[nH]1 72236841 351617808 /nfs/dbraw/zinc/61/78/08/351617808.db2.gz NBLPCDQEVWAQCO-YFKPBYRVSA-N 0 0 139.158 0.656 10 0 ACAERN C[C@@H]1CC[C@H]([NH3+])[C@@]1(C)C(=O)[O-] 72266714 351618445 /nfs/dbraw/zinc/61/84/45/351618445.db2.gz RIEWLUWSVNCRGN-CHKWXVPMSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)[O-])[C@@H]1C[NH3+] 72266748 351618496 /nfs/dbraw/zinc/61/84/96/351618496.db2.gz YDGNDSXQTALTQR-FSDSQADBSA-N 0 0 157.213 0.692 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)[O-])[C@@H]1C[NH3+] 72266746 351618807 /nfs/dbraw/zinc/61/88/07/351618807.db2.gz YDGNDSXQTALTQR-DSYKOEDSSA-N 0 0 157.213 0.692 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)[O-])[C@@H]1[NH3+] 72266742 351618835 /nfs/dbraw/zinc/61/88/35/351618835.db2.gz RDEWDYOMQAEUBN-NGJCXOISSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H]1CC[C@@H]([NH3+])[C@@H]1C(=O)[O-] 72266704 351618887 /nfs/dbraw/zinc/61/88/87/351618887.db2.gz BOROYIIFTARKLX-HSUXUTPPSA-N 0 0 143.186 0.444 10 0 ACAERN CC(C)CCc1cc(=O)[nH]c(NN)n1 72417258 351619464 /nfs/dbraw/zinc/61/94/64/351619464.db2.gz UYHGICBCHIQIML-UHFFFAOYSA-N 0 0 196.254 0.644 10 0 ACAERN C[C@@H]1Cc2nc(N)ncc2[C@@H](O)C1 72416456 351619920 /nfs/dbraw/zinc/61/99/20/351619920.db2.gz SCHQAMILGHRWME-XRGYYRRGSA-N 0 0 179.223 0.675 10 0 ACAERN C[C@@H]1Cc2nc(N)ncc2[C@H](O)C1 72416454 351620124 /nfs/dbraw/zinc/62/01/24/351620124.db2.gz SCHQAMILGHRWME-SVGQVSJJSA-N 0 0 179.223 0.675 10 0 ACAERN OC[C@@H]1CN(CC(F)(F)F)CCO1 74236501 351621281 /nfs/dbraw/zinc/62/12/81/351621281.db2.gz UBKJVKBKSSDKDT-LURJTMIESA-N 0 0 199.172 0.242 10 0 ACAERN CC(C)NC(=O)c1cccn(C)c1=O 74705891 351623432 /nfs/dbraw/zinc/62/34/32/351623432.db2.gz AHXDIOGEAMAJNO-UHFFFAOYSA-N 0 0 194.234 0.524 10 0 ACAERN O=Cc1c[nH]c(Cl)n1 77054733 351626299 /nfs/dbraw/zinc/62/62/99/351626299.db2.gz FEHGRRSOGWDXJO-UHFFFAOYSA-N 0 0 130.534 0.876 10 0 ACAERN OCc1nccc2n[nH]cc12 78175884 351626410 /nfs/dbraw/zinc/62/64/10/351626410.db2.gz WCOKFZDSARTDTH-UHFFFAOYSA-N 0 0 149.153 0.450 10 0 ACAERN C[C@@H](CC1CC1)NS(C)(=O)=O 78571111 351627538 /nfs/dbraw/zinc/62/75/38/351627538.db2.gz BPJCIIGWAZVIHF-LURJTMIESA-N 0 0 177.269 0.724 10 0 ACAERN CCOC(=O)[C@@H]1[C@@H](O)C2CCN1CC2 78578189 351627395 /nfs/dbraw/zinc/62/73/95/351627395.db2.gz JVDHOERAGHRRIV-IUCAKERBSA-N 0 0 199.250 0.005 10 0 ACAERN CCOC(=O)[C@@H]1[C@H](O)C2CCN1CC2 78578180 351627528 /nfs/dbraw/zinc/62/75/28/351627528.db2.gz JVDHOERAGHRRIV-DTWKUNHWSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@H](CC1CC1)NS(C)(=O)=O 78571117 351627662 /nfs/dbraw/zinc/62/76/62/351627662.db2.gz BPJCIIGWAZVIHF-ZCFIWIBFSA-N 0 0 177.269 0.724 10 0 ACAERN CCOC(=O)[C@H]1[C@H](O)C2CCN1CC2 78578184 351627735 /nfs/dbraw/zinc/62/77/35/351627735.db2.gz JVDHOERAGHRRIV-RKDXNWHRSA-N 0 0 199.250 0.005 10 0 ACAERN CC(C)[C@H]1CCN(S(C)(=O)=O)C1 79879409 351629369 /nfs/dbraw/zinc/62/93/69/351629369.db2.gz BMQFMMKNEDBJIR-QMMMGPOBSA-N 0 0 191.296 0.924 10 0 ACAERN O[C@H]1[C@H]2CCO[C@@H]2C12CCC2 84136985 351648396 /nfs/dbraw/zinc/64/83/96/351648396.db2.gz LRQQASQAUCLTNF-CSMHCCOUSA-N 0 0 154.209 0.936 10 0 ACAERN NC(=O)N[C@@H]1CCCC[C@H]1CO 80432968 351630864 /nfs/dbraw/zinc/63/08/64/351630864.db2.gz LBXFVDLYWHJGLY-NKWVEPMBSA-N 0 0 172.228 0.206 10 0 ACAERN NC(=O)N[C@@H]1CCCC[C@@H]1CO 80432976 351631158 /nfs/dbraw/zinc/63/11/58/351631158.db2.gz LBXFVDLYWHJGLY-RNFRBKRXSA-N 0 0 172.228 0.206 10 0 ACAERN NC(=O)N[C@H]1CCCC[C@H]1CO 80432965 351631192 /nfs/dbraw/zinc/63/11/92/351631192.db2.gz LBXFVDLYWHJGLY-BQBZGAKWSA-N 0 0 172.228 0.206 10 0 ACAERN NC(=O)N[C@H]1CCCC[C@@H]1CO 80432972 351631521 /nfs/dbraw/zinc/63/15/21/351631521.db2.gz LBXFVDLYWHJGLY-RQJHMYQMSA-N 0 0 172.228 0.206 10 0 ACAERN OCCCCc1c[nH]cn1 81162120 351632468 /nfs/dbraw/zinc/63/24/68/351632468.db2.gz FZCWCKXOHRHPRE-UHFFFAOYSA-N 0 0 140.186 0.725 10 0 ACAERN Cc1ccncc1NS(C)(=O)=O 81570992 351633215 /nfs/dbraw/zinc/63/32/15/351633215.db2.gz CVMDAZQWWDJWQJ-UHFFFAOYSA-N 0 0 186.236 0.762 10 0 ACAERN OCc1cc2[nH]cnc2cn1 82016320 351634297 /nfs/dbraw/zinc/63/42/97/351634297.db2.gz XAKKBCIWUUXERA-UHFFFAOYSA-N 0 0 149.153 0.450 10 0 ACAERN O=Cc1cnc2c(c1)CC(=O)N2 82404943 351636937 /nfs/dbraw/zinc/63/69/37/351636937.db2.gz VIAIRHWVXGTTCW-UHFFFAOYSA-N 0 0 162.148 0.389 10 0 ACAERN O=Cc1cc2[nH]ccc2[nH]c1=O 82404958 351637014 /nfs/dbraw/zinc/63/70/14/351637014.db2.gz WFDDVGWMOJINII-UHFFFAOYSA-N 0 0 162.148 0.669 10 0 ACAERN O=Cc1c[nH]c2nc(=O)sc-2c1 82396737 351637047 /nfs/dbraw/zinc/63/70/47/351637047.db2.gz OZPQJVXJPYKKKT-UHFFFAOYSA-N 0 0 180.188 0.797 10 0 ACAERN O=c1[nH]ccc2c1CCO2 82410847 351637649 /nfs/dbraw/zinc/63/76/49/351637649.db2.gz DQTBCNOWIRPUOL-UHFFFAOYSA-N 0 0 137.138 0.310 10 0 ACAERN O=Cc1cc(F)c[nH]1 82411803 351637919 /nfs/dbraw/zinc/63/79/19/351637919.db2.gz TWEVFIDOBCXAMU-UHFFFAOYSA-N 0 0 113.091 0.966 10 0 ACAERN O[C@H]1CCOC2(CC2)C1 82411223 351638061 /nfs/dbraw/zinc/63/80/61/351638061.db2.gz NDBANSLQCPYOJI-LURJTMIESA-N 0 0 128.171 0.690 10 0 ACAERN OCCNc1ccc2[nH]cnc2c1 82587845 351639544 /nfs/dbraw/zinc/63/95/44/351639544.db2.gz MGYQMUWTNAJJCM-UHFFFAOYSA-N 0 0 177.207 0.967 10 0 ACAERN OCCO[C@H]1CCN(C(F)(F)F)C1 95078907 351668308 /nfs/dbraw/zinc/66/83/08/351668308.db2.gz MZWAPVNFADCKSA-LURJTMIESA-N 0 0 199.172 0.589 10 0 ACAERN CC(C)C[NH2+]CCCS(=O)(=O)[O-] 83342427 351645477 /nfs/dbraw/zinc/64/54/77/351645477.db2.gz FRYDXTMIPFGIPZ-UHFFFAOYSA-N 0 0 195.284 0.510 10 0 ACAERN O[C@H]1[C@@H]2CCO[C@@H]2C12CCC2 84136992 351648269 /nfs/dbraw/zinc/64/82/69/351648269.db2.gz LRQQASQAUCLTNF-FXQIFTODSA-N 0 0 154.209 0.936 10 0 ACAERN OCCc1ncccc1O 84285002 351649543 /nfs/dbraw/zinc/64/95/43/351649543.db2.gz GXFNJTOAWPLUKM-UHFFFAOYSA-N 0 0 139.154 0.322 10 0 ACAERN OCCc1cccc2nccn12 84284343 351649884 /nfs/dbraw/zinc/64/98/84/351649884.db2.gz FRBXLEMUWUFWIX-UHFFFAOYSA-N 0 0 162.192 0.869 10 0 ACAERN CCCC(=O)NCC1CC(O)C1 84446103 351650504 /nfs/dbraw/zinc/65/05/04/351650504.db2.gz SNUMKLCWRURNGF-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN O=C(NCC1CC(O)C1)c1ccoc1 84447294 351650521 /nfs/dbraw/zinc/65/05/21/351650521.db2.gz OBFCGQGIJJHCHG-UHFFFAOYSA-N 0 0 195.218 0.780 10 0 ACAERN O=C(NCC1CC(O)C1)c1ccc[nH]1 84446191 351650597 /nfs/dbraw/zinc/65/05/97/351650597.db2.gz SUIUTGHSIOKDAQ-UHFFFAOYSA-N 0 0 194.234 0.515 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NCC1CC(O)C1 84447006 351650613 /nfs/dbraw/zinc/65/06/13/351650613.db2.gz QYZSVTFMOXDKHX-KRTGUUSXSA-N 0 0 183.251 0.530 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)NCC1CC(O)C1 84447004 351650702 /nfs/dbraw/zinc/65/07/02/351650702.db2.gz QYZSVTFMOXDKHX-KHONBHQKSA-N 0 0 183.251 0.530 10 0 ACAERN CC(C)C(=O)NCC1CC(O)C1 84446675 351650810 /nfs/dbraw/zinc/65/08/10/351650810.db2.gz LJXGWYHGLHMABW-UHFFFAOYSA-N 0 0 171.240 0.530 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NCC1CC(O)C1 84447009 351650815 /nfs/dbraw/zinc/65/08/15/351650815.db2.gz QYZSVTFMOXDKHX-MDVIFZSFSA-N 0 0 183.251 0.530 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NCC1CC(O)C1 84447012 351650823 /nfs/dbraw/zinc/65/08/23/351650823.db2.gz QYZSVTFMOXDKHX-DFAZKQQPSA-N 0 0 183.251 0.530 10 0 ACAERN CC[C@@H](C)C(=O)NCC1CC(O)C1 84447403 351651021 /nfs/dbraw/zinc/65/10/21/351651021.db2.gz CBFXXASRCOHCDX-AFPNSQJFSA-N 0 0 185.267 0.920 10 0 ACAERN OC1CC(CNc2ncccn2)C1 84448865 351651399 /nfs/dbraw/zinc/65/13/99/351651399.db2.gz HJUVKXMYYYJKJW-UHFFFAOYSA-N 0 0 179.223 0.659 10 0 ACAERN OCC1CN(Cc2ccncc2)C1 84988835 351651481 /nfs/dbraw/zinc/65/14/81/351651481.db2.gz OQNXQLNOISTVFP-UHFFFAOYSA-N 0 0 178.235 0.506 10 0 ACAERN OCC1CN(Cc2cccnc2)C1 84989487 351651559 /nfs/dbraw/zinc/65/15/59/351651559.db2.gz ITOUEKSDVCPMII-UHFFFAOYSA-N 0 0 178.235 0.506 10 0 ACAERN Cc1cc(NCC2CC(O)C2)ncn1 84448724 351651892 /nfs/dbraw/zinc/65/18/92/351651892.db2.gz ZTLHWOSXWVFDCR-UHFFFAOYSA-N 0 0 193.250 0.968 10 0 ACAERN OCC1CN(Cc2ccccn2)C1 84989485 351651915 /nfs/dbraw/zinc/65/19/15/351651915.db2.gz ASZPMYAZQUYJSL-UHFFFAOYSA-N 0 0 178.235 0.506 10 0 ACAERN Cc1ccnc(NCC2CC(O)C2)n1 84448817 351651924 /nfs/dbraw/zinc/65/19/24/351651924.db2.gz ULHMAHWUQJPMNL-UHFFFAOYSA-N 0 0 193.250 0.968 10 0 ACAERN OCC1CN(c2ccc(Cl)nn2)C1 84988570 351651950 /nfs/dbraw/zinc/65/19/50/351651950.db2.gz UXLACYMTQMBIMB-UHFFFAOYSA-N 0 0 199.641 0.559 10 0 ACAERN Cc1nccc(NCC2CC(O)C2)n1 84448821 351652044 /nfs/dbraw/zinc/65/20/44/351652044.db2.gz DNJNPXJZZUKHKM-UHFFFAOYSA-N 0 0 193.250 0.968 10 0 ACAERN OC1CC(CNc2cnccn2)C1 84448570 351652058 /nfs/dbraw/zinc/65/20/58/351652058.db2.gz XGNQHVWMHCDSHR-UHFFFAOYSA-N 0 0 179.223 0.659 10 0 ACAERN CCOc1cc(N(C)C)ncn1 85332558 351652661 /nfs/dbraw/zinc/65/26/61/351652661.db2.gz MKLDLOHYHHALHB-UHFFFAOYSA-N 0 0 167.212 0.941 10 0 ACAERN O[C@H](c1ccccc1)c1cn[nH]n1 85210219 351652820 /nfs/dbraw/zinc/65/28/20/351652820.db2.gz ZSDFJVIDNNKXSM-SECBINFHSA-N 0 0 175.191 0.886 10 0 ACAERN O[C@@H](c1ccccc1)c1cn[nH]n1 85210217 351653027 /nfs/dbraw/zinc/65/30/27/351653027.db2.gz ZSDFJVIDNNKXSM-VIFPVBQESA-N 0 0 175.191 0.886 10 0 ACAERN CC(C)(O)[C@H]1CC[C@@](C)(O)C[C@H]1O 86034573 351654672 /nfs/dbraw/zinc/65/46/72/351654672.db2.gz JRNAYJOJYCECDH-QXFUBDJGSA-N 0 0 188.267 0.669 10 0 ACAERN OCc1cccc([C@@H]2COCCN2)n1 86860394 351655432 /nfs/dbraw/zinc/65/54/32/351655432.db2.gz LTBMPNDLNISXBY-JTQLQIEISA-N 0 0 194.234 0.235 10 0 ACAERN OCc1cccc([C@H]2COCCN2)n1 86860395 351655666 /nfs/dbraw/zinc/65/56/66/351655666.db2.gz LTBMPNDLNISXBY-SNVBAGLBSA-N 0 0 194.234 0.235 10 0 ACAERN OCc1cnc(Cl)cc1CO 88189963 351661705 /nfs/dbraw/zinc/66/17/05/351661705.db2.gz CMBNKEFMXGDNQV-UHFFFAOYSA-N 0 0 173.599 0.720 10 0 ACAERN OCCOCc1cnc2ccccn12 89201052 351662881 /nfs/dbraw/zinc/66/28/81/351662881.db2.gz HTANRQSXKYROCG-UHFFFAOYSA-N 0 0 192.218 0.843 10 0 ACAERN CCOn1ncc2cc(O)c(N)cc21 89197711 351662976 /nfs/dbraw/zinc/66/29/76/351662976.db2.gz YNMVJWIAUGHEPQ-UHFFFAOYSA-N 0 0 193.206 0.773 10 0 ACAERN CCOn1ncc2c(N)ccc(N)c21 89200702 351662997 /nfs/dbraw/zinc/66/29/97/351662997.db2.gz FSSPASUCQIQOHV-UHFFFAOYSA-N 0 0 192.222 0.649 10 0 ACAERN OCc1ncn2ccnc(Cl)c12 89195472 351663078 /nfs/dbraw/zinc/66/30/78/351663078.db2.gz ZECFWONPRDZXRD-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN OCc1cnc2cncn2c1 89210696 351663104 /nfs/dbraw/zinc/66/31/04/351663104.db2.gz FRUBWBXCHDJZDJ-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN CCOn1ncc2c(O)ccc(N)c21 89200762 351663131 /nfs/dbraw/zinc/66/31/31/351663131.db2.gz GRUVNRHUDRWGFP-UHFFFAOYSA-N 0 0 193.206 0.773 10 0 ACAERN OCc1nccc2nc[nH]c12 89202995 351663139 /nfs/dbraw/zinc/66/31/39/351663139.db2.gz QKQAOSXGEUAUOA-UHFFFAOYSA-N 0 0 149.153 0.450 10 0 ACAERN OCc1nccn2cncc12 89195414 351663197 /nfs/dbraw/zinc/66/31/97/351663197.db2.gz FDTXXDRKPPQESW-UHFFFAOYSA-N 0 0 149.153 0.222 10 0 ACAERN OCCOc1ccc2n[nH]cc2c1 89196777 351663201 /nfs/dbraw/zinc/66/32/01/351663201.db2.gz MSPADMDRNBPABU-UHFFFAOYSA-N 0 0 178.191 0.934 10 0 ACAERN c1ncn(-c2ccc3nc[nH]c3n2)n1 89202895 351663230 /nfs/dbraw/zinc/66/32/30/351663230.db2.gz GJBACMDAVFZGQF-UHFFFAOYSA-N 0 0 186.178 0.539 10 0 ACAERN CCOn1ncc2cc(N)c(N)cc21 89197686 351663246 /nfs/dbraw/zinc/66/32/46/351663246.db2.gz FBNYEWALFUYOLB-UHFFFAOYSA-N 0 0 192.222 0.649 10 0 ACAERN O=c1[nH]nc2[nH]c(=S)[nH]cc1-2 89222340 351663826 /nfs/dbraw/zinc/66/38/26/351663826.db2.gz KFYCOADYEUVYOV-UHFFFAOYSA-N 0 0 168.181 0.347 10 0 ACAERN CCOc1n[nH]c2ncnc(N)c12 89222550 351663927 /nfs/dbraw/zinc/66/39/27/351663927.db2.gz WTCMHYKMFWOYQI-UHFFFAOYSA-N 0 0 179.183 0.334 10 0 ACAERN OCc1cc2n[nH]cc2cn1 89220084 351663962 /nfs/dbraw/zinc/66/39/62/351663962.db2.gz LPEUAUBWGWDKKB-UHFFFAOYSA-N 0 0 149.153 0.450 10 0 ACAERN CCOc1nc(F)cc(NN)n1 89630001 351663975 /nfs/dbraw/zinc/66/39/75/351663975.db2.gz JFXLELUXFCPFRP-UHFFFAOYSA-N 0 0 172.163 0.300 10 0 ACAERN O=c1[nH]cc2[nH]ccc2c1F 89212940 351664286 /nfs/dbraw/zinc/66/42/86/351664286.db2.gz FFCWYQNKZMUMLP-UHFFFAOYSA-N 0 0 152.128 0.995 10 0 ACAERN O[C@@H](c1ccncc1)c1c[nH]cn1 90696919 351664810 /nfs/dbraw/zinc/66/48/10/351664810.db2.gz ZDBORMVXBFUMKL-VIFPVBQESA-N 0 0 175.191 0.886 10 0 ACAERN O[C@H](c1ccncc1)c1c[nH]cn1 90696920 351665143 /nfs/dbraw/zinc/66/51/43/351665143.db2.gz ZDBORMVXBFUMKL-SECBINFHSA-N 0 0 175.191 0.886 10 0 ACAERN c1n[nH]c2c1ncc1cncn12 90583726 351665284 /nfs/dbraw/zinc/66/52/84/351665284.db2.gz LJDBWPAKPOSVSI-UHFFFAOYSA-N 0 0 159.152 0.606 10 0 ACAERN OC[C@@H]1Oc2cccnc2O1 90729082 351665426 /nfs/dbraw/zinc/66/54/26/351665426.db2.gz DVPJYVRNVHEMCD-ZCFIWIBFSA-N 0 0 153.137 0.171 10 0 ACAERN O=Cc1cc2c(cn1)OCC(=O)N2 90669496 351665446 /nfs/dbraw/zinc/66/54/46/351665446.db2.gz NLXZSCLYIUHXMF-UHFFFAOYSA-N 0 0 178.147 0.225 10 0 ACAERN c1nc2ncc3cncn3c2[nH]1 90755465 351665582 /nfs/dbraw/zinc/66/55/82/351665582.db2.gz YYUJNHGHGHJIKE-UHFFFAOYSA-N 0 0 159.152 0.606 10 0 ACAERN OC[C@@H]1CCN(c2ncccc2O)C1 95078648 351666992 /nfs/dbraw/zinc/66/69/92/351666992.db2.gz PDXLOTHNRUBWGX-MRVPVSSYSA-N 0 0 194.234 0.606 10 0 ACAERN Oc1cccnc1N1CC[C@@H](O)C1 95077688 351667000 /nfs/dbraw/zinc/66/70/00/351667000.db2.gz GYCNMFKKJMBJGC-SSDOTTSWSA-N 0 0 180.207 0.358 10 0 ACAERN OCC1CN(c2ncc(F)cn2)C1 95078731 351667052 /nfs/dbraw/zinc/66/70/52/351667052.db2.gz PSSOZZFGFPNBSM-UHFFFAOYSA-N 0 0 183.186 0.044 10 0 ACAERN OCC1CN(c2ncccc2O)C1 95078733 351667090 /nfs/dbraw/zinc/66/70/90/351667090.db2.gz FXHVHNPZCXSTAL-UHFFFAOYSA-N 0 0 180.207 0.216 10 0 ACAERN OC[C@@H]1CCCN1c1ncccc1O 95078602 351667098 /nfs/dbraw/zinc/66/70/98/351667098.db2.gz NAWFTOUVLFMTIL-QMMMGPOBSA-N 0 0 194.234 0.748 10 0 ACAERN OCC1CN(c2ccnc(Cl)n2)C1 95078729 351667217 /nfs/dbraw/zinc/66/72/17/351667217.db2.gz DTGUXFDWYSLMAW-UHFFFAOYSA-N 0 0 199.641 0.559 10 0 ACAERN Oc1cccnc1N1CC[C@H](O)C1 95077770 351667292 /nfs/dbraw/zinc/66/72/92/351667292.db2.gz GYCNMFKKJMBJGC-ZETCQYMHSA-N 0 0 180.207 0.358 10 0 ACAERN OCC1CN(Cc2cncs2)C1 95078761 351667369 /nfs/dbraw/zinc/66/73/69/351667369.db2.gz IGDFWKWPPXLGRQ-UHFFFAOYSA-N 0 0 184.264 0.567 10 0 ACAERN OCC1CN(c2ncc(Cl)cn2)C1 95078730 351667416 /nfs/dbraw/zinc/66/74/16/351667416.db2.gz NYAFVAPDWHNUFE-UHFFFAOYSA-N 0 0 199.641 0.559 10 0 ACAERN O=c1cc2cccnn2cn1 95080396 351667881 /nfs/dbraw/zinc/66/78/81/351667881.db2.gz XQLBCQUFNNIKHN-UHFFFAOYSA-N 0 0 147.137 0.090 10 0 ACAERN C[C@@H](c1cnccn1)N1CC(CO)C1 95088948 351668108 /nfs/dbraw/zinc/66/81/08/351668108.db2.gz SRHNBTPBEZLACA-QMMMGPOBSA-N 0 0 193.250 0.462 10 0 ACAERN CCOc1ccn(CC)c(=O)n1 95496298 351669954 /nfs/dbraw/zinc/66/99/54/351669954.db2.gz QPQWVHXVXYEPKS-UHFFFAOYSA-N 0 0 168.196 0.662 10 0 ACAERN Cn1cc2c(n1)CCCN2 95635045 351670948 /nfs/dbraw/zinc/67/09/48/351670948.db2.gz LMKWUPAUGHIUOF-UHFFFAOYSA-N 0 0 137.186 0.778 10 0 ACAERN O=Cc1cc(C=O)ncn1 95757217 351673668 /nfs/dbraw/zinc/67/36/68/351673668.db2.gz PGWZFOMWBKJPRP-UHFFFAOYSA-N 0 0 136.110 0.102 10 0 ACAERN O=c1ccc2cccc3[nH]c(=O)n1c23 95922960 351675469 /nfs/dbraw/zinc/67/54/69/351675469.db2.gz VQJGJRROSAEMEH-UHFFFAOYSA-N 0 0 186.170 0.579 10 0 ACAERN OCc1nc2ccccc2n1CO 95923090 351675546 /nfs/dbraw/zinc/67/55/46/351675546.db2.gz VLPPYUBDYULUSH-UHFFFAOYSA-N 0 0 178.191 0.478 10 0 ACAERN Oc1cc(O)c2nc[nH]c2c1 95922760 351675587 /nfs/dbraw/zinc/67/55/87/351675587.db2.gz GHDGGQKBKJQMEY-UHFFFAOYSA-N 0 0 150.137 0.974 10 0 ACAERN O=Cc1nc2c[nH]nc2s1 95931527 351676183 /nfs/dbraw/zinc/67/61/83/351676183.db2.gz ANXFCLFROOJEQU-UHFFFAOYSA-N 0 0 153.166 0.832 10 0 ACAERN c1ncc2c(n1)OCO2 95930907 351676207 /nfs/dbraw/zinc/67/62/07/351676207.db2.gz ACNORCPEAPJSND-UHFFFAOYSA-N 0 0 124.099 0.205 10 0 ACAERN c1nc2c(ncc3nsnc32)[nH]1 95931512 351676239 /nfs/dbraw/zinc/67/62/39/351676239.db2.gz XIIJLSAQJIMMHH-UHFFFAOYSA-N 0 0 177.192 0.963 10 0 ACAERN O[C@@H]1C=CCC2(C1)OCCO2 95930941 351676272 /nfs/dbraw/zinc/67/62/72/351676272.db2.gz MZBDIIDSMSISQZ-SSDOTTSWSA-N 0 0 156.181 0.440 10 0 ACAERN c1nc2c(cnc3nsnc32)[nH]1 95931514 351676341 /nfs/dbraw/zinc/67/63/41/351676341.db2.gz BUYZZEDBJIRUDH-UHFFFAOYSA-N 0 0 177.192 0.963 10 0 ACAERN CCO[C@H](C)O[C@@H](O)CCCO 95929174 351676479 /nfs/dbraw/zinc/67/64/79/351676479.db2.gz REYURMZBGRXJTK-JGVFFNPUSA-N 0 0 178.228 0.476 10 0 ACAERN O[C@H]1C=CCC2(C1)OCCO2 95930939 351676633 /nfs/dbraw/zinc/67/66/33/351676633.db2.gz MZBDIIDSMSISQZ-ZETCQYMHSA-N 0 0 156.181 0.440 10 0 ACAERN CCO[C@@H](C)O[C@@H](O)CCCO 95929173 351676737 /nfs/dbraw/zinc/67/67/37/351676737.db2.gz REYURMZBGRXJTK-HTQZYQBOSA-N 0 0 178.228 0.476 10 0 ACAERN CC(C)C[C@@H]([NH3+])COCC(=O)[O-] 95934803 351677104 /nfs/dbraw/zinc/67/71/04/351677104.db2.gz KLJTWGUBFPMBDR-SSDOTTSWSA-N 0 0 175.228 0.461 10 0 ACAERN CC(C)(O)Cl 95936672 351677460 /nfs/dbraw/zinc/67/74/60/351677460.db2.gz IRCMREIFELHNEP-UHFFFAOYSA-N 0 0 94.541 0.954 10 0 ACAERN C[C@@H]1CCC(=O)CO1 95933226 351677251 /nfs/dbraw/zinc/67/72/51/351677251.db2.gz JQVZYONXFQBJLS-RXMQYKEDSA-N 0 0 114.144 0.754 10 0 ACAERN CCOc1nccn1OC 95935190 351677412 /nfs/dbraw/zinc/67/74/12/351677412.db2.gz UPKOGYIPLRAEOV-UHFFFAOYSA-N 0 0 142.158 0.340 10 0 ACAERN OC[C@]1(Br)C=CC=CN1 95935138 351677530 /nfs/dbraw/zinc/67/75/30/351677530.db2.gz HDEHJOVMQVSWPB-LURJTMIESA-N 0 0 190.040 0.743 10 0 ACAERN C[C@@H]1C[C@@]2(CCCC(=O)N2)C(=O)O1 95937742 351677673 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191.296 0.132 10 0 ACAERN COC[C@@H]1C[S@](=O)CC(C)(C)N1 231716196 351812837 /nfs/dbraw/zinc/81/28/37/351812837.db2.gz DHVVIFAJZJJJOJ-KRTXAFLBSA-N 0 0 191.296 0.132 10 0 ACAERN COC[C@@H]1C[S@@](=O)CC(C)(C)N1 231716191 351812959 /nfs/dbraw/zinc/81/29/59/351812959.db2.gz DHVVIFAJZJJJOJ-JMCQJSRRSA-N 0 0 191.296 0.132 10 0 ACAERN COC[C@H]1C[S@](=O)CC(C)(C)N1 231716198 351812977 /nfs/dbraw/zinc/81/29/77/351812977.db2.gz DHVVIFAJZJJJOJ-MADCSZMMSA-N 0 0 191.296 0.132 10 0 ACAERN CC(C)Nc1nccc(C(N)=S)n1 231909865 351813171 /nfs/dbraw/zinc/81/31/71/351813171.db2.gz SCNWQSBNOPYNQJ-UHFFFAOYSA-N 0 0 196.279 0.931 10 0 ACAERN NC1N=NC(=S)N1Cc1ccno1 231912718 351813224 /nfs/dbraw/zinc/81/32/24/351813224.db2.gz PUTXRCGXYNPVDQ-UHFFFAOYSA-N 0 0 197.223 0.185 10 0 ACAERN CNc1nccc(C(N)=S)n1 231909930 351813256 /nfs/dbraw/zinc/81/32/56/351813256.db2.gz SMGVNVJRYDLXDT-UHFFFAOYSA-N 0 0 168.225 0.153 10 0 ACAERN Cc1cc(C(N)=S)nc(N(C)C)n1 231911140 351813264 /nfs/dbraw/zinc/81/32/64/351813264.db2.gz 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/nfs/dbraw/zinc/81/73/57/351817357.db2.gz WTESUWZAVLFOHM-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN C[C@H](O)CNc1ccc(N)c(N)c1 235523551 351817549 /nfs/dbraw/zinc/81/75/49/351817549.db2.gz WEIFRTNEXPCTHH-LURJTMIESA-N 0 0 181.239 0.644 10 0 ACAERN Cc1cc(=O)c(C2(O)CC2)c[nH]1 235897990 351817911 /nfs/dbraw/zinc/81/79/11/351817911.db2.gz MCSSXYLZBNBCOL-UHFFFAOYSA-N 0 0 165.192 0.665 10 0 ACAERN Cc1cc(N)n(-c2cccnn2)n1 235896263 351817917 /nfs/dbraw/zinc/81/79/17/351817917.db2.gz SLYFBIZIXQTGMB-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CCCC(=O)CCC(=O)CO 238227525 351819073 /nfs/dbraw/zinc/81/90/73/351819073.db2.gz JQJYUHBUUZWBPV-UHFFFAOYSA-N 0 0 158.197 0.697 10 0 ACAERN CCO[C@@H]1C[C@@H]1[C@@H](C)O 238265649 351819409 /nfs/dbraw/zinc/81/94/09/351819409.db2.gz LFYZZPUJEWIORT-FSDSQADBSA-N 0 0 130.187 0.792 10 0 ACAERN CC[C@@H]1CCNC(=O)O1 238263344 351819420 /nfs/dbraw/zinc/81/94/20/351819420.db2.gz KEAKHWOJXWGNFM-RXMQYKEDSA-N 0 0 129.159 0.895 10 0 ACAERN CCOC(=O)Cc1cncc(=O)[nH]1 238262042 351819437 /nfs/dbraw/zinc/81/94/37/351819437.db2.gz XLYHYCZDDBNOTH-UHFFFAOYSA-N 0 0 182.179 0.288 10 0 ACAERN CCNC(=S)NC1CSC1 238263310 351819486 /nfs/dbraw/zinc/81/94/86/351819486.db2.gz LXBHJCXMRKKPBA-UHFFFAOYSA-N 0 0 176.310 0.586 10 0 ACAERN CCOC(=O)Cc1c[nH]c(=O)cn1 238261862 351819495 /nfs/dbraw/zinc/81/94/95/351819495.db2.gz MTRLCLBLHDELJY-UHFFFAOYSA-N 0 0 182.179 0.288 10 0 ACAERN CCOc1nc(C)cc(CO)n1 238262866 351819567 /nfs/dbraw/zinc/81/95/67/351819567.db2.gz RCQWEEWTCJTNBE-UHFFFAOYSA-N 0 0 168.196 0.676 10 0 ACAERN CC[C@H]1CCNC(=O)O1 238306500 351820196 /nfs/dbraw/zinc/82/01/96/351820196.db2.gz KEAKHWOJXWGNFM-YFKPBYRVSA-N 0 0 129.159 0.895 10 0 ACAERN CNNCc1ccc(NC(C)=O)cc1 238309411 351820337 /nfs/dbraw/zinc/82/03/37/351820337.db2.gz CZRYSOQIJAAIKA-UHFFFAOYSA-N 0 0 193.250 0.869 10 0 ACAERN CNc1nc(C)ncc1C[NH3+] 238349374 351820935 /nfs/dbraw/zinc/82/09/35/351820935.db2.gz MPHHTZADJSQTRB-UHFFFAOYSA-N 0 0 152.201 0.285 10 0 ACAERN C[C@@H]1CCC[C@@H]([NH3+])[C@@H]1C(=O)[O-] 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0 184.239 0.168 10 0 ACAERN NC(=O)C(=O)NCCC1CCCC1 258771952 351866457 /nfs/dbraw/zinc/86/64/57/351866457.db2.gz OEFGUSHESDTPKB-UHFFFAOYSA-N 0 0 184.239 0.168 10 0 ACAERN C[C@H](O)C(=O)N(C)C1CCOCC1 258690669 351866566 /nfs/dbraw/zinc/86/65/66/351866566.db2.gz DJXPDIQOXWLIML-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN CN(Cc1ccc[nH]1)C(N)=O 258699837 351866695 /nfs/dbraw/zinc/86/66/95/351866695.db2.gz NEGPBUHACBYTNX-UHFFFAOYSA-N 0 0 153.185 0.525 10 0 ACAERN O=C(NCCO)Nc1cccs1 258788674 351867063 /nfs/dbraw/zinc/86/70/63/351867063.db2.gz XNJGZNCQLKZNLS-UHFFFAOYSA-N 0 0 186.236 0.862 10 0 ACAERN CC(=O)C(=O)NCC(C)(C)C 258953150 351868349 /nfs/dbraw/zinc/86/83/49/351868349.db2.gz NHZXNXVZHRWOMT-UHFFFAOYSA-N 0 0 157.213 0.738 10 0 ACAERN CC(=O)C(=O)NCc1cccs1 258918707 351868412 /nfs/dbraw/zinc/86/84/12/351868412.db2.gz KEQOZGDZJOTZLM-UHFFFAOYSA-N 0 0 183.232 0.953 10 0 ACAERN N[C@@H](c1ccc[nH]1)c1ncc[nH]1 259015757 351868950 /nfs/dbraw/zinc/86/89/50/351868950.db2.gz CMWYGHQTDIHJNW-ZETCQYMHSA-N 0 0 162.196 0.786 10 0 ACAERN N[C@H](c1ccc[nH]1)c1ncc[nH]1 259015755 351868955 /nfs/dbraw/zinc/86/89/55/351868955.db2.gz CMWYGHQTDIHJNW-SSDOTTSWSA-N 0 0 162.196 0.786 10 0 ACAERN CC(=O)N1CC(=O)CC1(C)C 259065442 351869055 /nfs/dbraw/zinc/86/90/55/351869055.db2.gz HVRAVIMMVZBISR-UHFFFAOYSA-N 0 0 155.197 0.586 10 0 ACAERN CCC1(c2nc(N)n[nH]2)CC1 259081745 351869085 /nfs/dbraw/zinc/86/90/85/351869085.db2.gz CRTTZLKILOZGOA-UHFFFAOYSA-N 0 0 152.201 0.829 10 0 ACAERN CCC(=O)N1CC(=O)CC1(C)C 259176215 351870230 /nfs/dbraw/zinc/87/02/30/351870230.db2.gz OKELTMBIFZUWCC-UHFFFAOYSA-N 0 0 169.224 0.976 10 0 ACAERN NC(=O)C(=O)c1cc(F)ccc1F 259173595 351870357 /nfs/dbraw/zinc/87/03/57/351870357.db2.gz PTMLOTSBEWGFJZ-UHFFFAOYSA-N 0 0 185.129 0.633 10 0 ACAERN CC(C)(C)N1CCOC[C@H]1C(=O)[O-] 259170818 351870389 /nfs/dbraw/zinc/87/03/89/351870389.db2.gz CVNFVZWOIHCIPG-ZETCQYMHSA-N 0 0 187.239 0.570 10 0 ACAERN CC(C)(C)N1CCOC[C@@H]1C(=O)[O-] 259170812 351870530 /nfs/dbraw/zinc/87/05/30/351870530.db2.gz CVNFVZWOIHCIPG-SSDOTTSWSA-N 0 0 187.239 0.570 10 0 ACAERN CC(C)[N@@H+]1CC(=O)NCC1(C)C 259185740 351870566 /nfs/dbraw/zinc/87/05/66/351870566.db2.gz HUBSXXQGPSAVLR-UHFFFAOYSA-N 0 0 170.256 0.605 10 0 ACAERN O=C(c1ccc[nH]1)[C@H]1COCCN1 259158931 351870580 /nfs/dbraw/zinc/87/05/80/351870580.db2.gz LNWUKQXMEGUHAR-MRVPVSSYSA-N 0 0 180.207 0.186 10 0 ACAERN O=C(c1ccc[nH]1)[C@@H]1COCCN1 259158935 351870614 /nfs/dbraw/zinc/87/06/14/351870614.db2.gz LNWUKQXMEGUHAR-QMMMGPOBSA-N 0 0 180.207 0.186 10 0 ACAERN OCc1cc([C@H]2CCCO2)n[nH]1 259229658 351871119 /nfs/dbraw/zinc/87/11/19/351871119.db2.gz MKEXNGNOWBRWSH-MRVPVSSYSA-N 0 0 168.196 0.754 10 0 ACAERN OC1(c2ccc[nH]2)COC1 259211660 351871308 /nfs/dbraw/zinc/87/13/08/351871308.db2.gz LHEIAZGUIITQIL-UHFFFAOYSA-N 0 0 139.154 0.233 10 0 ACAERN OCc1cc([C@@H]2CCCO2)n[nH]1 259229662 351871367 /nfs/dbraw/zinc/87/13/67/351871367.db2.gz MKEXNGNOWBRWSH-QMMMGPOBSA-N 0 0 168.196 0.754 10 0 ACAERN CN1CCc2ccccc2[C@@H]1C(N)=O 259273654 351871694 /nfs/dbraw/zinc/87/16/94/351871694.db2.gz BJKZOHYKCZSFEY-SNVBAGLBSA-N 0 0 190.246 0.701 10 0 ACAERN CC(=O)CN1CCCCS1(=O)=O 259236105 351871951 /nfs/dbraw/zinc/87/19/51/351871951.db2.gz LHKIBDRWOCQEMC-UHFFFAOYSA-N 0 0 191.252 0.001 10 0 ACAERN CN1CCc2ccccc2[C@H]1C(N)=O 259273650 351872068 /nfs/dbraw/zinc/87/20/68/351872068.db2.gz BJKZOHYKCZSFEY-JTQLQIEISA-N 0 0 190.246 0.701 10 0 ACAERN Cc1cnc(N2CCC(=O)C2)nc1 259309842 351872679 /nfs/dbraw/zinc/87/26/79/351872679.db2.gz OZXNGUJTCXOOKR-UHFFFAOYSA-N 0 0 177.207 0.564 10 0 ACAERN CC[N@@H+]1CC/C(=C/C(=O)[O-])C1 259326428 351872853 /nfs/dbraw/zinc/87/28/53/351872853.db2.gz WYAWZXVGROJAMO-ALCCZGGFSA-N 0 0 155.197 0.723 10 0 ACAERN Cc1nc(NN)cs1 259350699 351873347 /nfs/dbraw/zinc/87/33/47/351873347.db2.gz QBUXWSCWDLGTEN-UHFFFAOYSA-N 0 0 129.188 0.737 10 0 ACAERN NNCc1ccc2c(c1)CCCO2 259394502 351873358 /nfs/dbraw/zinc/87/33/58/351873358.db2.gz NSSJHBUXPZCJEH-UHFFFAOYSA-N 0 0 178.235 0.975 10 0 ACAERN Nc1cc(C[C@H]2CCOC2)[nH]n1 259400726 351874289 /nfs/dbraw/zinc/87/42/89/351874289.db2.gz XGGCIWJXWCIKHS-ZCFIWIBFSA-N 0 0 167.212 0.571 10 0 ACAERN CCn1ncc(N)c1F 259437484 351874334 /nfs/dbraw/zinc/87/43/34/351874334.db2.gz ULRPOJKZXUGYHG-UHFFFAOYSA-N 0 0 129.138 0.624 10 0 ACAERN Nc1cc(C[C@@H]2CCOC2)[nH]n1 259400718 351874336 /nfs/dbraw/zinc/87/43/36/351874336.db2.gz XGGCIWJXWCIKHS-LURJTMIESA-N 0 0 167.212 0.571 10 0 ACAERN Cc1ccc(N2CCC(=O)C2)nn1 259402394 351874393 /nfs/dbraw/zinc/87/43/93/351874393.db2.gz VOXDXQNSBBBHBV-UHFFFAOYSA-N 0 0 177.207 0.564 10 0 ACAERN NC(=O)N1CCC(F)(F)CC1 259504678 351875156 /nfs/dbraw/zinc/87/51/56/351875156.db2.gz OKCQWUWFEVIUCG-UHFFFAOYSA-N 0 0 164.155 0.796 10 0 ACAERN COCc1ccc(N)nn1 259486960 351875063 /nfs/dbraw/zinc/87/50/63/351875063.db2.gz PCJVKZNDTPZRIB-UHFFFAOYSA-N 0 0 139.158 0.205 10 0 ACAERN Nc1[nH]c([C@H]2CCCO2)c[nH+]1 259505506 351875110 /nfs/dbraw/zinc/87/51/10/351875110.db2.gz ZBHWIQWWCNCOJG-ZCFIWIBFSA-N 0 0 153.185 0.843 10 0 ACAERN CC1(c2nc(N)no2)CC1 259484043 351875168 /nfs/dbraw/zinc/87/51/68/351875168.db2.gz XKKJNWDGXSBVOM-UHFFFAOYSA-N 0 0 139.158 0.703 10 0 ACAERN Cc1cnn(C)c1C(C)(C)O 259489565 351875176 /nfs/dbraw/zinc/87/51/76/351875176.db2.gz XXIGPBKWXRYGSH-UHFFFAOYSA-N 0 0 154.213 0.956 10 0 ACAERN Nc1[nH]c([C@@H]2CCCO2)c[nH+]1 259505504 351875232 /nfs/dbraw/zinc/87/52/32/351875232.db2.gz ZBHWIQWWCNCOJG-LURJTMIESA-N 0 0 153.185 0.843 10 0 ACAERN CC1(c2nc(N)n[nH]2)CC1 259509547 351875304 /nfs/dbraw/zinc/87/53/04/351875304.db2.gz ZLBMNUFHXXZOPC-UHFFFAOYSA-N 0 0 138.174 0.438 10 0 ACAERN C[NH2+]C1(C(=O)[O-])CCN(C2CC2)CC1 259463589 351875327 /nfs/dbraw/zinc/87/53/27/351875327.db2.gz XHCKILXDQVNDHV-UHFFFAOYSA-N 0 0 198.266 0.287 10 0 ACAERN Nc1ccc([C@@H]2CCCO2)nn1 259542596 351875820 /nfs/dbraw/zinc/87/58/20/351875820.db2.gz VEFRTWDVRIZTKX-ZETCQYMHSA-N 0 0 165.196 0.910 10 0 ACAERN Nc1nc([C@H]2CCSC2)no1 259525828 351875997 /nfs/dbraw/zinc/87/59/97/351875997.db2.gz ATWUPEBRXZZWAP-BYPYZUCNSA-N 0 0 171.225 0.872 10 0 ACAERN Nc1ccc([C@H]2CCCO2)nn1 259542593 351876012 /nfs/dbraw/zinc/87/60/12/351876012.db2.gz VEFRTWDVRIZTKX-SSDOTTSWSA-N 0 0 165.196 0.910 10 0 ACAERN Nc1nc([C@@H]2CCSC2)no1 259525835 351876142 /nfs/dbraw/zinc/87/61/42/351876142.db2.gz ATWUPEBRXZZWAP-SCSAIBSYSA-N 0 0 171.225 0.872 10 0 ACAERN C[C@H](O)C[C@@H]1COCC[C@H]1O 259606854 351876796 /nfs/dbraw/zinc/87/67/96/351876796.db2.gz DMCHJCNYHYHTOV-XLPZGREQSA-N 0 0 160.213 0.155 10 0 ACAERN C[C@H](O)C[C@H]1COCC[C@H]1O 259606851 351876836 /nfs/dbraw/zinc/87/68/36/351876836.db2.gz DMCHJCNYHYHTOV-BIIVOSGPSA-N 0 0 160.213 0.155 10 0 ACAERN C[NH+]1CCC(C2N=NC(=O)N2)CC1 259595376 351876930 /nfs/dbraw/zinc/87/69/30/351876930.db2.gz CWHGLJOXYCBAOK-UHFFFAOYSA-N 0 0 182.227 0.320 10 0 ACAERN C[C@@H](O)C(=O)Oc1cccnc1 259572802 351876971 /nfs/dbraw/zinc/87/69/71/351876971.db2.gz OHFVSJAQQULHBK-ZCFIWIBFSA-N 0 0 167.164 0.368 10 0 ACAERN C[C@H](O)C(=O)Oc1cccnc1 259572801 351877017 /nfs/dbraw/zinc/87/70/17/351877017.db2.gz OHFVSJAQQULHBK-LURJTMIESA-N 0 0 167.164 0.368 10 0 ACAERN Nc1ncn(-c2cccc(F)c2)n1 259651444 351877442 /nfs/dbraw/zinc/87/74/42/351877442.db2.gz HCYYUYAVGKRTEO-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN Nc1nc([C@@H]2CCCCO2)no1 259672948 351877469 /nfs/dbraw/zinc/87/74/69/351877469.db2.gz IQTNPSQXWUZLAQ-YFKPBYRVSA-N 0 0 169.184 0.893 10 0 ACAERN Nc1nc([C@H]2CCCCO2)no1 259672935 351877507 /nfs/dbraw/zinc/87/75/07/351877507.db2.gz IQTNPSQXWUZLAQ-RXMQYKEDSA-N 0 0 169.184 0.893 10 0 ACAERN Nc1ncn(-c2cccc(O)c2)n1 259666922 351877540 /nfs/dbraw/zinc/87/75/40/351877540.db2.gz IDKNUYVTRZEZDT-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN O=Cc1nnc([C@@H]2CCOC2)s1 259703320 351878013 /nfs/dbraw/zinc/87/80/13/351878013.db2.gz KNOYHQXQRXMQST-RXMQYKEDSA-N 0 0 184.220 0.855 10 0 ACAERN O=C([O-])C1(CC(F)F)C[NH2+]C1 259707419 351878171 /nfs/dbraw/zinc/87/81/71/351878171.db2.gz KVDITABIXXQVGJ-UHFFFAOYSA-N 0 0 165.139 0.316 10 0 ACAERN NCc1nc([C@@H]2CCCCO2)no1 259703475 351878372 /nfs/dbraw/zinc/87/83/72/351878372.db2.gz KNUJXEMCZJMPEU-LURJTMIESA-N 0 0 183.211 0.770 10 0 ACAERN NCc1nc([C@H]2CCCCO2)no1 259703487 351878511 /nfs/dbraw/zinc/87/85/11/351878511.db2.gz KNUJXEMCZJMPEU-ZCFIWIBFSA-N 0 0 183.211 0.770 10 0 ACAERN O=Cc1nnc([C@H]2CCOC2)s1 259703337 351878515 /nfs/dbraw/zinc/87/85/15/351878515.db2.gz KNOYHQXQRXMQST-YFKPBYRVSA-N 0 0 184.220 0.855 10 0 ACAERN O=c1[n-]c(C[C@H]2CCCC[NH2+]2)n[nH]1 259731026 351878724 /nfs/dbraw/zinc/87/87/24/351878724.db2.gz MOSQELGPXRLRMO-ZCFIWIBFSA-N 0 0 182.227 0.195 10 0 ACAERN O=c1[n-]c(C[C@@H]2CCCC[NH2+]2)n[nH]1 259731018 351878772 /nfs/dbraw/zinc/87/87/72/351878772.db2.gz MOSQELGPXRLRMO-LURJTMIESA-N 0 0 182.227 0.195 10 0 ACAERN [NH3+]Cc1cnc([C@@H]2CCOC2)o1 259741056 351878830 /nfs/dbraw/zinc/87/88/30/351878830.db2.gz NKGZXOATMQTXAK-ZCFIWIBFSA-N 0 0 168.196 0.637 10 0 ACAERN CN1CC([NH2+]C2CSC2)C1 259758383 351878909 /nfs/dbraw/zinc/87/89/09/351878909.db2.gz OVYXWNNNYJACBG-UHFFFAOYSA-N 0 0 158.270 0.005 10 0 ACAERN [NH3+]Cc1cnc([C@H]2CCOC2)o1 259741052 351878988 /nfs/dbraw/zinc/87/89/88/351878988.db2.gz NKGZXOATMQTXAK-LURJTMIESA-N 0 0 168.196 0.637 10 0 ACAERN O=C([O-])/C(F)=C/[C@H]1CCC[NH2+]C1 259733184 351878995 /nfs/dbraw/zinc/87/89/95/351878995.db2.gz MVCKRBGUKYPJTH-CDXJMXTPSA-N 0 0 173.187 0.924 10 0 ACAERN O=C([O-])/C(F)=C/[C@@H]1CCC[NH2+]C1 259733175 351879110 /nfs/dbraw/zinc/87/91/10/351879110.db2.gz MVCKRBGUKYPJTH-BBEKVSQQSA-N 0 0 173.187 0.924 10 0 ACAERN Nc1n[nH]c(C2CCSCC2)n1 259743029 351879151 /nfs/dbraw/zinc/87/91/51/351879151.db2.gz NOGFKBIMKUXILV-UHFFFAOYSA-N 0 0 184.268 0.998 10 0 ACAERN COC(=O)[C@@H](C)c1cn[nH]c1 259787252 351879397 /nfs/dbraw/zinc/87/93/97/351879397.db2.gz IIAFVNIPEPBCHM-YFKPBYRVSA-N 0 0 154.169 0.686 10 0 ACAERN O=Cc1cnc([C@@H]2CCOC2)o1 259777703 351879457 /nfs/dbraw/zinc/87/94/57/351879457.db2.gz QIIBUDHPIMOVCW-ZCFIWIBFSA-N 0 0 167.164 0.991 10 0 ACAERN COC(=O)[C@H](C)c1cn[nH]c1 259787237 351879538 /nfs/dbraw/zinc/87/95/38/351879538.db2.gz IIAFVNIPEPBCHM-RXMQYKEDSA-N 0 0 154.169 0.686 10 0 ACAERN O=Cc1cnc([C@H]2CCOC2)o1 259777696 351879633 /nfs/dbraw/zinc/87/96/33/351879633.db2.gz QIIBUDHPIMOVCW-LURJTMIESA-N 0 0 167.164 0.991 10 0 ACAERN COC(=O)Cc1ccc(F)c(OC)n1 259798530 351879846 /nfs/dbraw/zinc/87/98/46/351879846.db2.gz AFRPWUZSDVJGIQ-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN COC(=O)c1cc(N)cc(C)n1 259787331 351879884 /nfs/dbraw/zinc/87/98/84/351879884.db2.gz IIJMBALNNSUOIK-UHFFFAOYSA-N 0 0 166.180 0.759 10 0 ACAERN Nc1ncn(-c2ccccc2F)n1 259830954 351880056 /nfs/dbraw/zinc/88/00/56/351880056.db2.gz UVUQKWAIBHQJPT-UHFFFAOYSA-N 0 0 178.170 0.989 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(F)C1 259840852 351880171 /nfs/dbraw/zinc/88/01/71/351880171.db2.gz VNPWOFUGTVAYBV-XPUUQOCRSA-N 0 0 175.203 0.893 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(F)C1 259840851 351880226 /nfs/dbraw/zinc/88/02/26/351880226.db2.gz VNPWOFUGTVAYBV-SVRRBLITSA-N 0 0 175.203 0.893 10 0 ACAERN Cc1nc([C@H]2CCOC2)oc1C[NH3+] 259810823 351880291 /nfs/dbraw/zinc/88/02/91/351880291.db2.gz SPMPBSXQBKJSHP-ZETCQYMHSA-N 0 0 182.223 0.946 10 0 ACAERN C[C@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(F)C1 259840848 351880479 /nfs/dbraw/zinc/88/04/79/351880479.db2.gz VNPWOFUGTVAYBV-HTRCEHHLSA-N 0 0 175.203 0.893 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(F)C1 259840849 351880681 /nfs/dbraw/zinc/88/06/81/351880681.db2.gz VNPWOFUGTVAYBV-POYBYMJQSA-N 0 0 175.203 0.893 10 0 ACAERN Cc1nc([C@@H]2CCOC2)oc1C[NH3+] 259810801 351880687 /nfs/dbraw/zinc/88/06/87/351880687.db2.gz SPMPBSXQBKJSHP-SSDOTTSWSA-N 0 0 182.223 0.946 10 0 ACAERN O=C([O-])c1c[nH+]ccc1N1CCC1 259874917 351881362 /nfs/dbraw/zinc/88/13/62/351881362.db2.gz YAAIGOZRFCZNBA-UHFFFAOYSA-N 0 0 178.191 0.990 10 0 ACAERN O=C1CCN(c2cnccn2)C1 259961796 351881838 /nfs/dbraw/zinc/88/18/38/351881838.db2.gz HLWQQCDRHHFYIX-UHFFFAOYSA-N 0 0 163.180 0.256 10 0 ACAERN COC(=O)Cc1nc(OC)ccc1F 260187794 351883536 /nfs/dbraw/zinc/88/35/36/351883536.db2.gz UIZSAKMDSIQTQS-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN Cc1ccnc(N2CCC(=O)C2)n1 260027848 351882799 /nfs/dbraw/zinc/88/27/99/351882799.db2.gz LIPRKSUWIGYVDP-UHFFFAOYSA-N 0 0 177.207 0.564 10 0 ACAERN COC(=O)Cc1cc(OC)c(F)cn1 259995296 351882824 /nfs/dbraw/zinc/88/28/24/351882824.db2.gz IJXUOPLYEIPQKY-UHFFFAOYSA-N 0 0 199.181 0.945 10 0 ACAERN CCOCc1c(C(=O)OC)cnn1C 260084501 351882840 /nfs/dbraw/zinc/88/28/40/351882840.db2.gz ITDFGCSFMSLVHE-UHFFFAOYSA-N 0 0 198.222 0.743 10 0 ACAERN N#CNc1ccc(N)nc1 260129257 351883325 /nfs/dbraw/zinc/88/33/25/351883325.db2.gz PYBXUMRBYBSLPW-UHFFFAOYSA-N 0 0 134.142 0.557 10 0 ACAERN COC(=O)c1cc(N)c(OC)cc1O 260154596 351883554 /nfs/dbraw/zinc/88/35/54/351883554.db2.gz RSYMCIZFLNBSBD-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1sc(C)nc1O 260200750 351884159 /nfs/dbraw/zinc/88/41/59/351884159.db2.gz QMOFPUXQDGGQTE-UHFFFAOYSA-N 0 0 173.193 0.944 10 0 ACAERN CCOC(=O)c1ccc(O)c(N)n1 260354248 351884869 /nfs/dbraw/zinc/88/48/69/351884869.db2.gz DKWZKQUQDUTMPH-UHFFFAOYSA-N 0 0 182.179 0.546 10 0 ACAERN C[C@H]1C[NH2+]C[C@](C)(C(=O)[O-])C1 306688494 351956457 /nfs/dbraw/zinc/95/64/57/351956457.db2.gz MYIBXHBLGGAKTQ-HTRCEHHLSA-N 0 0 157.213 0.707 10 0 ACAERN COC(=O)[C@@H]1CCCN(C(C)=O)CC1 260285027 351885022 /nfs/dbraw/zinc/88/50/22/351885022.db2.gz YKNABHRUCKOIFB-SECBINFHSA-N 0 0 199.250 0.808 10 0 ACAERN COC(=O)[C@H]1CCCN(C(C)=O)CC1 260285034 351885033 /nfs/dbraw/zinc/88/50/33/351885033.db2.gz YKNABHRUCKOIFB-VIFPVBQESA-N 0 0 199.250 0.808 10 0 ACAERN CCOC(=O)[C@@]1([NH3+])CCOC[C@H]1C 260905220 351886704 /nfs/dbraw/zinc/88/67/04/351886704.db2.gz ILYCVVHUWVCADG-VXNVDRBHSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@]1([NH3+])CCOC[C@@H]1C 260905218 351886711 /nfs/dbraw/zinc/88/67/11/351886711.db2.gz ILYCVVHUWVCADG-CBAPKCEASA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@]1([NH3+])CCOC[C@H]1C 260905217 351886723 /nfs/dbraw/zinc/88/67/23/351886723.db2.gz ILYCVVHUWVCADG-APPZFPTMSA-N 0 0 187.239 0.303 10 0 ACAERN CCOC(=O)[C@@]1([NH3+])CCOC[C@@H]1C 260905219 351887023 /nfs/dbraw/zinc/88/70/23/351887023.db2.gz ILYCVVHUWVCADG-IONNQARKSA-N 0 0 187.239 0.303 10 0 ACAERN COC(=O)[C@]1(F)CCN(C)C1 260937397 351887334 /nfs/dbraw/zinc/88/73/34/351887334.db2.gz JXGDGJORQYOEFU-ZETCQYMHSA-N 0 0 161.176 0.203 10 0 ACAERN COC(=O)c1ccnc2n[nH]nc12 261000711 351887372 /nfs/dbraw/zinc/88/73/72/351887372.db2.gz SPVHVSGNHGWEQE-UHFFFAOYSA-N 0 0 178.151 0.140 10 0 ACAERN COC(=O)c1ccc(F)c(N)c1O 260985246 351887525 /nfs/dbraw/zinc/88/75/25/351887525.db2.gz OIVBIQGVFIEZHM-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)[C@@]1(F)CCN(C)C1 260937396 351887776 /nfs/dbraw/zinc/88/77/76/351887776.db2.gz JXGDGJORQYOEFU-SSDOTTSWSA-N 0 0 161.176 0.203 10 0 ACAERN COC(=O)COc1cc(C)nn1C 260997518 351887833 /nfs/dbraw/zinc/88/78/33/351887833.db2.gz RVADPUXZBSXLBZ-UHFFFAOYSA-N 0 0 184.195 0.280 10 0 ACAERN CCOC(=O)c1ccnc(F)n1 261025842 351888376 /nfs/dbraw/zinc/88/83/76/351888376.db2.gz ZBWYFJGMZZQNIU-UHFFFAOYSA-N 0 0 170.143 0.792 10 0 ACAERN CCOC(=O)c1cnc(F)nc1 261015545 351888476 /nfs/dbraw/zinc/88/84/76/351888476.db2.gz XLPNZXCMPWYMSZ-UHFFFAOYSA-N 0 0 170.143 0.792 10 0 ACAERN CCOC(=O)[C@@H]1COCCCN1C 261105567 351888775 /nfs/dbraw/zinc/88/87/75/351888775.db2.gz DWSQBXJSJJCBFX-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN CCOC(=O)[C@H]1COCCCN1C 261105560 351889070 /nfs/dbraw/zinc/88/90/70/351889070.db2.gz DWSQBXJSJJCBFX-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN CCc1nc(C(=O)OC)n[nH]1 261081584 351889168 /nfs/dbraw/zinc/88/91/68/351889168.db2.gz SCGSCPLVGJPNGM-UHFFFAOYSA-N 0 0 155.157 0.154 10 0 ACAERN COC(=O)c1cnc(C)[nH]c1=S 261185607 351890221 /nfs/dbraw/zinc/89/02/21/351890221.db2.gz HLFDNAGPJTZUPO-UHFFFAOYSA-N 0 0 184.220 0.860 10 0 ACAERN COC(=O)c1cnc[nH]c1=S 261215434 351890259 /nfs/dbraw/zinc/89/02/59/351890259.db2.gz RVXIXIPOVYMXNE-UHFFFAOYSA-N 0 0 170.193 0.552 10 0 ACAERN COC(=O)c1nc(C)cc(N(C)C)n1 261176827 351890410 /nfs/dbraw/zinc/89/04/10/351890410.db2.gz CMUIHEUHLSNLHS-UHFFFAOYSA-N 0 0 195.222 0.638 10 0 ACAERN CCOC(=O)C(=O)c1ccnn1CC 261316861 351890810 /nfs/dbraw/zinc/89/08/10/351890810.db2.gz CXMLAEYDHHYLPO-UHFFFAOYSA-N 0 0 196.206 0.649 10 0 ACAERN N#CC[C@@]1(C(=O)[O-])CCC[NH2+]C1 261320195 351890899 /nfs/dbraw/zinc/89/08/99/351890899.db2.gz HXQXALHWWHINHC-QMMMGPOBSA-N 0 0 168.196 0.354 10 0 ACAERN N#CC[C@]1(C(=O)[O-])CCC[NH2+]C1 261320194 351891110 /nfs/dbraw/zinc/89/11/10/351891110.db2.gz HXQXALHWWHINHC-MRVPVSSYSA-N 0 0 168.196 0.354 10 0 ACAERN N#CCC1(C(=O)[O-])CC[NH2+]CC1 261331497 351891161 /nfs/dbraw/zinc/89/11/61/351891161.db2.gz VGGZRZGWSYLMBE-UHFFFAOYSA-N 0 0 168.196 0.354 10 0 ACAERN COC(=O)c1ncc2n1CCC[C@@H]2O 261302880 351891279 /nfs/dbraw/zinc/89/12/79/351891279.db2.gz RRNYEXBFUBTNHE-ZETCQYMHSA-N 0 0 196.206 0.497 10 0 ACAERN Cn1ncnc1-c1ccc(N)cn1 261337496 351891483 /nfs/dbraw/zinc/89/14/83/351891483.db2.gz LFVLPRVESYJAGX-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1nc2ncc(F)cn2c1N 299889861 351893076 /nfs/dbraw/zinc/89/30/76/351893076.db2.gz PVUMIZOYERPMSZ-UHFFFAOYSA-N 0 0 166.159 0.759 10 0 ACAERN Cc1ccc2ncc(N)n2n1 299890409 351893050 /nfs/dbraw/zinc/89/30/50/351893050.db2.gz ZGOIXCBMKJZIMG-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN Cc1cnc2nc(C)c(N)n2c1 299890157 351893309 /nfs/dbraw/zinc/89/33/09/351893309.db2.gz UYTXYZNLFUITMB-UHFFFAOYSA-N 0 0 162.196 0.928 10 0 ACAERN Cc1nc(Cl)nc(N)c1C(N)=O 299889692 351893489 /nfs/dbraw/zinc/89/34/89/351893489.db2.gz NFWOORGUGWUABB-UHFFFAOYSA-N 0 0 186.602 0.120 10 0 ACAERN Cc1ncc(O)cc1C(N)=O 299890170 351893514 /nfs/dbraw/zinc/89/35/14/351893514.db2.gz VGWMQIIGUXIALI-UHFFFAOYSA-N 0 0 152.153 0.195 10 0 ACAERN C[C@@H]1COCC[C@@H]1C(=O)N1CCCO1 300849233 351897308 /nfs/dbraw/zinc/89/73/08/351897308.db2.gz LLZHGUCITLPEKT-BDAKNGLRSA-N 0 0 199.250 0.823 10 0 ACAERN C[C@@H]1COCC[C@H]1C(=O)N1CCCO1 300849245 351897365 /nfs/dbraw/zinc/89/73/65/351897365.db2.gz LLZHGUCITLPEKT-RKDXNWHRSA-N 0 0 199.250 0.823 10 0 ACAERN C[C@@H]1COCC[C@H]1NC(=O)NC1CC1 300797557 351897440 /nfs/dbraw/zinc/89/74/40/351897440.db2.gz DFMFFNGVGYKPHZ-VXNVDRBHSA-N 0 0 198.266 0.873 10 0 ACAERN Cc1nc(N)nc(N2CC[C@@H](C)C2)n1 306149232 351899583 /nfs/dbraw/zinc/89/95/83/351899583.db2.gz AHJGEZXMXIMHBM-ZCFIWIBFSA-N 0 0 193.254 0.608 10 0 ACAERN CCC1(CC)N[C@H](C)C(=O)NC1=O 306147768 351899953 /nfs/dbraw/zinc/89/99/53/351899953.db2.gz ABUZTADIBWHHPZ-ZCFIWIBFSA-N 0 0 184.239 0.180 10 0 ACAERN CCC1(CC)N[C@@H](C)C(=O)NC1=O 306147767 351900046 /nfs/dbraw/zinc/90/00/46/351900046.db2.gz ABUZTADIBWHHPZ-LURJTMIESA-N 0 0 184.239 0.180 10 0 ACAERN Cc1nc(N)nc(N2CC[C@H](C)C2)n1 306149224 351900049 /nfs/dbraw/zinc/90/00/49/351900049.db2.gz AHJGEZXMXIMHBM-LURJTMIESA-N 0 0 193.254 0.608 10 0 ACAERN C[C@@]1(C(=O)N2CC(F)C2)CCCO1 306151858 351900393 /nfs/dbraw/zinc/90/03/93/351900393.db2.gz HQMZUJPDINAHIU-VIFPVBQESA-N 0 0 187.214 0.736 10 0 ACAERN OC[C@@]1(O)CCN(c2ccccn2)C1 306156104 351901252 /nfs/dbraw/zinc/90/12/52/351901252.db2.gz CFIZYXKNYZUZBV-SNVBAGLBSA-N 0 0 194.234 0.015 10 0 ACAERN CC[C@@H]1NCN([C@H]2CC[C@@H]2C)C1=O 306156372 351901266 /nfs/dbraw/zinc/90/12/66/351901266.db2.gz BKAGUEDPDGOPRJ-CIUDSAMLSA-N 0 0 182.267 0.953 10 0 ACAERN O=C(OC1CCC1)[C@H]1COCCO1 306156116 351901286 /nfs/dbraw/zinc/90/12/86/351901286.db2.gz CHFVHLBQNAYTEG-MRVPVSSYSA-N 0 0 186.207 0.498 10 0 ACAERN CC[C@@H]1NCN([C@@H]2CC[C@H]2C)C1=O 306156373 351901316 /nfs/dbraw/zinc/90/13/16/351901316.db2.gz BKAGUEDPDGOPRJ-HRDYMLBCSA-N 0 0 182.267 0.953 10 0 ACAERN CC[C@@H]1NCN([C@@H]2CC[C@@H]2C)C1=O 306156375 351901421 /nfs/dbraw/zinc/90/14/21/351901421.db2.gz BKAGUEDPDGOPRJ-XHNCKOQMSA-N 0 0 182.267 0.953 10 0 ACAERN OC[C@@H]1C[C@H]1Nc1ncccn1 306156109 351901435 /nfs/dbraw/zinc/90/14/35/351901435.db2.gz CGIFQQDETSIHAJ-NKWVEPMBSA-N 0 0 165.196 0.269 10 0 ACAERN Cc1n[nH]cc1NC(=O)[C@H](C)O 306156458 351901575 /nfs/dbraw/zinc/90/15/75/351901575.db2.gz LELJVAQHMHIEFQ-YFKPBYRVSA-N 0 0 169.184 0.037 10 0 ACAERN O=C(OC1CCC1)[C@@H]1COCCO1 306156118 351901581 /nfs/dbraw/zinc/90/15/81/351901581.db2.gz CHFVHLBQNAYTEG-QMMMGPOBSA-N 0 0 186.207 0.498 10 0 ACAERN CC[C@@H]1NCN([C@H]2CC[C@H]2C)C1=O 306156374 351901590 /nfs/dbraw/zinc/90/15/90/351901590.db2.gz BKAGUEDPDGOPRJ-VGMNWLOBSA-N 0 0 182.267 0.953 10 0 ACAERN CC(=O)[C@H]1C[C@H]1c1cnn(C)n1 306156451 351901604 /nfs/dbraw/zinc/90/16/04/351901604.db2.gz LCVHFXCHSJIZPU-RNFRBKRXSA-N 0 0 165.196 0.508 10 0 ACAERN CC(=O)[C@H]1C[C@@H]1c1cnn(C)n1 306156452 351901613 /nfs/dbraw/zinc/90/16/13/351901613.db2.gz LCVHFXCHSJIZPU-RQJHMYQMSA-N 0 0 165.196 0.508 10 0 ACAERN COc1cnc(-c2cn[nH]c2)nc1N 306156777 351901902 /nfs/dbraw/zinc/90/19/02/351901902.db2.gz CMQMRFSIDVJFGK-UHFFFAOYSA-N 0 0 191.194 0.458 10 0 ACAERN COCc1cc(C(N)=O)c(C)o1 306156571 351902174 /nfs/dbraw/zinc/90/21/74/351902174.db2.gz MBALEXWESYUGPS-UHFFFAOYSA-N 0 0 169.180 0.833 10 0 ACAERN COC1CN(c2cccnc2N)C1 306157753 351902584 /nfs/dbraw/zinc/90/25/84/351902584.db2.gz OFOADSGEFHKHOM-UHFFFAOYSA-N 0 0 179.223 0.499 10 0 ACAERN Cc1nc(CN(C)C2COC2)no1 306157029 351902610 /nfs/dbraw/zinc/90/26/10/351902610.db2.gz LYLOZKQRRONNPE-UHFFFAOYSA-N 0 0 183.211 0.209 10 0 ACAERN CC(=O)N[C@@H]1CCOC1(C)C 306157578 351902636 /nfs/dbraw/zinc/90/26/36/351902636.db2.gz CIQNCADWJZNDKP-SSDOTTSWSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H](O)C(=O)N1CC(C2CC2)C1 306157583 351902675 /nfs/dbraw/zinc/90/26/75/351902675.db2.gz MXJWOZQIINYAAP-ZCFIWIBFSA-N 0 0 169.224 0.236 10 0 ACAERN C[C@H](O)C(=O)N1CC(C2CC2)C1 306157581 351902725 /nfs/dbraw/zinc/90/27/25/351902725.db2.gz MXJWOZQIINYAAP-LURJTMIESA-N 0 0 169.224 0.236 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)NCCF)O1 306157184 351902881 /nfs/dbraw/zinc/90/28/81/351902881.db2.gz JJNNPYSIAYHROO-RQJHMYQMSA-N 0 0 175.203 0.640 10 0 ACAERN C[C@H]1NC(=S)N([C@@H]2C[C@H]2C)C1=O 306157087 351902777 /nfs/dbraw/zinc/90/27/77/351902777.db2.gz CVSWHTBXCWXMMR-HSUXUTPPSA-N 0 0 184.264 0.500 10 0 ACAERN C[C@@H]1NC(=S)N([C@@H]2C[C@H]2C)C1=O 306157088 351902841 /nfs/dbraw/zinc/90/28/41/351902841.db2.gz CVSWHTBXCWXMMR-NGJCXOISSA-N 0 0 184.264 0.500 10 0 ACAERN NC(=O)Nc1cocn1 306157716 351902887 /nfs/dbraw/zinc/90/28/87/351902887.db2.gz DUBPAHRTHPLWKA-UHFFFAOYSA-N 0 0 127.103 0.165 10 0 ACAERN CC(C)NC(=O)N[C@@H]1C[C@H]1CO 306157853 351902898 /nfs/dbraw/zinc/90/28/98/351902898.db2.gz AATVWYUZGDZJIO-NKWVEPMBSA-N 0 0 172.228 0.075 10 0 ACAERN CC(=O)N[C@H]1CCOC1(C)C 306157580 351902912 /nfs/dbraw/zinc/90/29/12/351902912.db2.gz CIQNCADWJZNDKP-ZETCQYMHSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)CN1C(=O)NC2(CC2)C1=O 306157792 351902918 /nfs/dbraw/zinc/90/29/18/351902918.db2.gz DZNHKDLWTHADJD-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)NCCF)O1 306157183 351902923 /nfs/dbraw/zinc/90/29/23/351902923.db2.gz JJNNPYSIAYHROO-RNFRBKRXSA-N 0 0 175.203 0.640 10 0 ACAERN CNc1ncc(-c2cnn(C)n2)s1 306157979 351903188 /nfs/dbraw/zinc/90/31/88/351903188.db2.gz AHMCUMDQCOKFDT-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN C[C@@]1(C(=O)NCC(F)F)CCCO1 306159668 351903518 /nfs/dbraw/zinc/90/35/18/351903518.db2.gz NVCPSOYLWPJAEW-QMMMGPOBSA-N 0 0 193.193 0.937 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)C1CC(=O)C1 306159074 351903588 /nfs/dbraw/zinc/90/35/88/351903588.db2.gz FHDZSCRENRMNPE-HTRCEHHLSA-N 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306218943 351908769 /nfs/dbraw/zinc/90/87/69/351908769.db2.gz PECVZGPZPHKFFQ-RKDXNWHRSA-N 0 0 198.266 0.827 10 0 ACAERN CNC1(c2ncno2)CCC1 306221224 351909226 /nfs/dbraw/zinc/90/92/26/351909226.db2.gz PJKCMWNARJFELU-UHFFFAOYSA-N 0 0 153.185 0.668 10 0 ACAERN CC(C)[C@H](C1CC1)N1CC(=O)NC1=O 306221161 351909298 /nfs/dbraw/zinc/90/92/98/351909298.db2.gz VUDAWPCQQUWAPR-SECBINFHSA-N 0 0 196.250 0.973 10 0 ACAERN Nc1csc(CN2CCC2)n1 306221317 351909369 /nfs/dbraw/zinc/90/93/69/351909369.db2.gz JINYXCBWTPVQTN-UHFFFAOYSA-N 0 0 169.253 0.931 10 0 ACAERN COCCNc1ccc2n[nH]nc2n1 306221272 351909435 /nfs/dbraw/zinc/90/94/35/351909435.db2.gz IZTNWDNYRJDLJK-UHFFFAOYSA-N 0 0 193.210 0.411 10 0 ACAERN CC(C)[C@@H](C1CC1)N1CC(=O)NC1=O 306221162 351909476 /nfs/dbraw/zinc/90/94/76/351909476.db2.gz VUDAWPCQQUWAPR-VIFPVBQESA-N 0 0 196.250 0.973 10 0 ACAERN C[C@@H]1C[C@H]1NS(=O)(=O)C1CC1 306225430 351910098 /nfs/dbraw/zinc/91/00/98/351910098.db2.gz FFTVCBOXPLCFIX-IYSWYEEDSA-N 0 0 175.253 0.477 10 0 ACAERN 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306294138 351918107 /nfs/dbraw/zinc/91/81/07/351918107.db2.gz XQKFAWGKPHPVIS-OLQVQODUSA-N 0 0 163.242 0.429 10 0 ACAERN C[C@H]1C[C@H](C)N1S(C)(=O)=O 306294154 351917956 /nfs/dbraw/zinc/91/79/56/351917956.db2.gz XQKFAWGKPHPVIS-WDSKDSINSA-N 0 0 163.242 0.429 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]2COCC[NH2+]2)O1 306316619 351920075 /nfs/dbraw/zinc/92/00/75/351920075.db2.gz CVGNBYCPBPNELT-VGMNWLOBSA-N 0 0 171.240 0.542 10 0 ACAERN CNc1cncc(NCCF)n1 306316625 351920082 /nfs/dbraw/zinc/92/00/82/351920082.db2.gz CWBIRDYKZGWJPQ-UHFFFAOYSA-N 0 0 170.191 0.900 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]2COCC[NH2+]2)O1 306316618 351920159 /nfs/dbraw/zinc/92/01/59/351920159.db2.gz CVGNBYCPBPNELT-IWSPIJDZSA-N 0 0 171.240 0.542 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]2COCC[NH2+]2)O1 306316617 351920175 /nfs/dbraw/zinc/92/01/75/351920175.db2.gz CVGNBYCPBPNELT-HRDYMLBCSA-N 0 0 171.240 0.542 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H]2COCC[NH2+]2)O1 306316616 351920189 /nfs/dbraw/zinc/92/01/89/351920189.db2.gz 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351921778 /nfs/dbraw/zinc/92/17/78/351921778.db2.gz LSFIOACPUIACBV-RQJHMYQMSA-N 0 0 179.223 0.796 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1ccon1 306345500 351921787 /nfs/dbraw/zinc/92/17/87/351921787.db2.gz DQJCRRDHGKTJMH-VDTYLAMSSA-N 0 0 166.180 0.813 10 0 ACAERN C[C@@H]1C[C@H](O)CN1Cc1nccn1C 306352600 351922215 /nfs/dbraw/zinc/92/22/15/351922215.db2.gz ZNDBUBZVWDCREJ-BDAKNGLRSA-N 0 0 195.266 0.375 10 0 ACAERN C[C@@H]1C[C@@H](O)CN1Cc1nccn1C 306352605 351922232 /nfs/dbraw/zinc/92/22/32/351922232.db2.gz ZNDBUBZVWDCREJ-RKDXNWHRSA-N 0 0 195.266 0.375 10 0 ACAERN O=C1C[C@]2(CC[C@@H]3C[C@@H]32)N1 306362385 351923133 /nfs/dbraw/zinc/92/31/33/351923133.db2.gz SMTIKAHKNUGLMY-CHKWXVPMSA-N 0 0 137.182 0.675 10 0 ACAERN CC(=O)N[C@@H]1CCc2[nH]cnc2C1 306362372 351923136 /nfs/dbraw/zinc/92/31/36/351923136.db2.gz SKTJMYDKFMIGJX-SSDOTTSWSA-N 0 0 179.223 0.403 10 0 ACAERN C[C@@H]1C[C@@H](C)N1Cc1cn(C)nn1 306363856 351923159 /nfs/dbraw/zinc/92/31/59/351923159.db2.gz ZMEJUYIJEWPQOX-HTQZYQBOSA-N 0 0 180.255 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/nfs/dbraw/zinc/95/85/88/351958588.db2.gz WJEBFUJVBKZMKX-MRVPVSSYSA-N 0 0 154.213 0.174 10 0 ACAERN O=C1CCN(c2ccc(Cl)nn2)C1 306718586 351958652 /nfs/dbraw/zinc/95/86/52/351958652.db2.gz IZQICHIYCLZLLT-UHFFFAOYSA-N 0 0 197.625 0.909 10 0 ACAERN CC[C@H](O)C(=O)NC1(C)CCC1 306718541 351958697 /nfs/dbraw/zinc/95/86/97/351958697.db2.gz WOTWKYRDFOFWLK-ZETCQYMHSA-N 0 0 171.240 0.816 10 0 ACAERN CC[C@@H](O)C(=O)NC1(C)CCC1 306718540 351958711 /nfs/dbraw/zinc/95/87/11/351958711.db2.gz WOTWKYRDFOFWLK-SSDOTTSWSA-N 0 0 171.240 0.816 10 0 ACAERN O=C1CSC(=O)N1CCF 306718480 351958727 /nfs/dbraw/zinc/95/87/27/351958727.db2.gz WHLIGFMVUPLZLM-UHFFFAOYSA-N 0 0 163.173 0.651 10 0 ACAERN CCN1C(=O)CN[C@@H]1C1CC1 306718496 351958803 /nfs/dbraw/zinc/95/88/03/351958803.db2.gz WJEBFUJVBKZMKX-QMMMGPOBSA-N 0 0 154.213 0.174 10 0 ACAERN O[C@H]1CCCC[C@H]1Nc1nnco1 306720624 351959180 /nfs/dbraw/zinc/95/91/80/351959180.db2.gz CXLIMOOAEWAQAU-RQJHMYQMSA-N 0 0 183.211 0.785 10 0 ACAERN C/C=C/CNC(=O)[C@@H]1CSCN1 306728530 351959383 /nfs/dbraw/zinc/95/93/83/351959383.db2.gz BSPMCVZWGZOSAG-AIYRYJHASA-N 0 0 186.280 0.341 10 0 ACAERN C/C=C/CNC(=O)[C@H]1CSCN1 306728531 351959468 /nfs/dbraw/zinc/95/94/68/351959468.db2.gz BSPMCVZWGZOSAG-TYWZFMJISA-N 0 0 186.280 0.341 10 0 ACAERN Cc1cnnc(N[C@H](C)[C@@H](C)O)c1 306740189 351960082 /nfs/dbraw/zinc/96/00/82/351960082.db2.gz SWXSSWRXIYXEOU-HTQZYQBOSA-N 0 0 181.239 0.966 10 0 ACAERN CC(C)(O)C(=O)N1C[C@H]2C[C@H]2C1 306740770 351960122 /nfs/dbraw/zinc/96/01/22/351960122.db2.gz CRVZIOJFHLGVRU-KNVOCYPGSA-N 0 0 169.224 0.236 10 0 ACAERN Cn1nncc1NCCF 306740096 351960246 /nfs/dbraw/zinc/96/02/46/351960246.db2.gz BNEMUWCTCILLBM-UHFFFAOYSA-N 0 0 144.153 0.197 10 0 ACAERN O=C1COCC(C2CC2)(C2CC2)N1 306741030 351960278 /nfs/dbraw/zinc/96/02/78/351960278.db2.gz CYLCIGNHVOGOTL-UHFFFAOYSA-N 0 0 181.235 0.692 10 0 ACAERN CN(c1cccc(N)c1)[S@](C)=O 306740568 351960460 /nfs/dbraw/zinc/96/04/60/351960460.db2.gz CFTCXSOFHPVMHD-LBPRGKRZSA-N 0 0 184.264 0.999 10 0 ACAERN Cc1cnnc(N[C@H](C)[C@H](C)O)c1 306740191 351960493 /nfs/dbraw/zinc/96/04/93/351960493.db2.gz SWXSSWRXIYXEOU-SFYZADRCSA-N 0 0 181.239 0.966 10 0 ACAERN Cc1cnnc(N[C@@H](C)[C@@H](C)O)c1 306740190 351960519 /nfs/dbraw/zinc/96/05/19/351960519.db2.gz SWXSSWRXIYXEOU-JGVFFNPUSA-N 0 0 181.239 0.966 10 0 ACAERN CNC(=O)NCc1[nH]cnc1C 306740324 351960582 /nfs/dbraw/zinc/96/05/82/351960582.db2.gz BYDRBDIWNMDCPV-UHFFFAOYSA-N 0 0 168.200 0.147 10 0 ACAERN C[C@H](N)c1nc(Cn2cccn2)no1 306740542 351960612 /nfs/dbraw/zinc/96/06/12/351960612.db2.gz CDHPCQDAPRBPGO-LURJTMIESA-N 0 0 193.210 0.334 10 0 ACAERN Cc1cnnc(N[C@@H](C)[C@H](C)O)c1 306740192 351960650 /nfs/dbraw/zinc/96/06/50/351960650.db2.gz SWXSSWRXIYXEOU-YUMQZZPRSA-N 0 0 181.239 0.966 10 0 ACAERN CN(c1cccc(N)c1)[S@@](C)=O 306740567 351960662 /nfs/dbraw/zinc/96/06/62/351960662.db2.gz CFTCXSOFHPVMHD-GFCCVEGCSA-N 0 0 184.264 0.999 10 0 ACAERN C[C@H]1CSC[C@@H]1NN 306751070 351961498 /nfs/dbraw/zinc/96/14/98/351961498.db2.gz HIYFDRYLSWCDFY-WHFBIAKZSA-N 0 0 132.232 0.201 10 0 ACAERN C[C@H]1CSC[C@H]1NN 306751067 351961504 /nfs/dbraw/zinc/96/15/04/351961504.db2.gz HIYFDRYLSWCDFY-CRCLSJGQSA-N 0 0 132.232 0.201 10 0 ACAERN C[C@@H]1CSC[C@@H]1NN 306751069 351961539 /nfs/dbraw/zinc/96/15/39/351961539.db2.gz HIYFDRYLSWCDFY-UHNVWZDZSA-N 0 0 132.232 0.201 10 0 ACAERN O[C@H](c1ncccn1)c1ccc[nH]1 306750936 351961551 /nfs/dbraw/zinc/96/15/51/351961551.db2.gz JWDXOQOCPRKHSX-QMMMGPOBSA-N 0 0 175.191 0.886 10 0 ACAERN C[C@@H]1CSC[C@H]1NN 306751068 351961661 /nfs/dbraw/zinc/96/16/61/351961661.db2.gz HIYFDRYLSWCDFY-RFZPGFLSSA-N 0 0 132.232 0.201 10 0 ACAERN O[C@@H](c1ncccn1)c1ccc[nH]1 306750930 351961711 /nfs/dbraw/zinc/96/17/11/351961711.db2.gz JWDXOQOCPRKHSX-MRVPVSSYSA-N 0 0 175.191 0.886 10 0 ACAERN C/C=C/CNC(=O)C(F)F 306750980 351961715 /nfs/dbraw/zinc/96/17/15/351961715.db2.gz KZIQLMXBQRVPED-NSCUHMNNSA-N 0 0 149.140 0.944 10 0 ACAERN NC(=O)Nc1noc(C2CC2)n1 306753878 351962188 /nfs/dbraw/zinc/96/21/88/351962188.db2.gz JVBCKHOPQJMSKR-UHFFFAOYSA-N 0 0 168.156 0.438 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@@H](O)c1cn(C)cn1 306753658 351962196 /nfs/dbraw/zinc/96/21/96/351962196.db2.gz PDPTWCSSXOHSCZ-QXFUBDJGSA-N 0 0 196.250 0.879 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@H](O)c1cn(C)cn1 306753662 351962235 /nfs/dbraw/zinc/96/22/35/351962235.db2.gz PDPTWCSSXOHSCZ-XKSSXDPKSA-N 0 0 196.250 0.879 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@H](O)c1cn(C)cn1 306753654 351962262 /nfs/dbraw/zinc/96/22/62/351962262.db2.gz PDPTWCSSXOHSCZ-NRPADANISA-N 0 0 196.250 0.879 10 0 ACAERN O[C@H]1COC[C@@H]1Nc1nccs1 306753632 351962336 /nfs/dbraw/zinc/96/23/36/351962336.db2.gz MRGPNVQYJBZDCV-WDSKDSINSA-N 0 0 186.236 0.315 10 0 ACAERN C[C@@H]1OCC[C@@H]1[C@@H](O)c1cn(C)cn1 306753656 351962378 /nfs/dbraw/zinc/96/23/78/351962378.db2.gz PDPTWCSSXOHSCZ-OYNCUSHFSA-N 0 0 196.250 0.879 10 0 ACAERN Cc1nn[nH]c1C(=O)N[C@H]1C[C@H]1C 306755829 351962840 /nfs/dbraw/zinc/96/28/40/351962840.db2.gz LOBSJESUCYYTHG-XINAWCOVSA-N 0 0 180.211 0.251 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)N1CCC1 306767911 351963340 /nfs/dbraw/zinc/96/33/40/351963340.db2.gz YPDSEYDVCLJBTG-RQJHMYQMSA-N 0 0 154.213 0.810 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)N1CCC1 306767910 351963559 /nfs/dbraw/zinc/96/35/59/351963559.db2.gz YPDSEYDVCLJBTG-RNFRBKRXSA-N 0 0 154.213 0.810 10 0 ACAERN CC1(C)CN(c2nccc(N)n2)C1 306776878 351963913 /nfs/dbraw/zinc/96/39/13/351963913.db2.gz MDBAYAAJLHHEOP-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN CC(C)CN1C[C@H](F)C[C@H]1C(N)=O 306773343 351964101 /nfs/dbraw/zinc/96/41/01/351964101.db2.gz AHFWRZIYFLHTIQ-SFYZADRCSA-N 0 0 188.246 0.540 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C1(O)CCCC1 306777536 351964660 /nfs/dbraw/zinc/96/46/60/351964660.db2.gz NZPHJUOWZJOPQH-HTQZYQBOSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)C1(O)CCCC1 306777538 351964885 /nfs/dbraw/zinc/96/48/85/351964885.db2.gz NZPHJUOWZJOPQH-SFYZADRCSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1ccnn1C 306793113 351965767 /nfs/dbraw/zinc/96/57/67/351965767.db2.gz RFESXKBJRKCENE-RNFRBKRXSA-N 0 0 179.223 0.558 10 0 ACAERN CN(c1ncc[nH]1)[C@H]1CCOC1 306787991 351965794 /nfs/dbraw/zinc/96/57/94/351965794.db2.gz RHCABDSJZKQVRM-ZETCQYMHSA-N 0 0 167.212 0.635 10 0 ACAERN Cc1coc(NC[C@@]2(O)CCOC2)n1 306787983 351965873 /nfs/dbraw/zinc/96/58/73/351965873.db2.gz RGMHHNJHENRDKL-VIFPVBQESA-N 0 0 198.222 0.546 10 0 ACAERN Cc1coc(NC[C@]2(O)CCOC2)n1 306787982 351965911 /nfs/dbraw/zinc/96/59/11/351965911.db2.gz RGMHHNJHENRDKL-SECBINFHSA-N 0 0 198.222 0.546 10 0 ACAERN CN(c1ncc[nH]1)[C@@H]1CCOC1 306787990 351965924 /nfs/dbraw/zinc/96/59/24/351965924.db2.gz RHCABDSJZKQVRM-SSDOTTSWSA-N 0 0 167.212 0.635 10 0 ACAERN CC(C)CNC(=O)N[C@@H]1CC[C@H]1O 306811936 351967117 /nfs/dbraw/zinc/96/71/17/351967117.db2.gz XVXVWVFIFSBWEQ-HTQZYQBOSA-N 0 0 186.255 0.465 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cn(C)cn1 306823624 351967521 /nfs/dbraw/zinc/96/75/21/351967521.db2.gz QYEAWAJZPFLQKU-RQJHMYQMSA-N 0 0 179.223 0.558 10 0 ACAERN CCS(=O)(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 306840550 351968033 /nfs/dbraw/zinc/96/80/33/351968033.db2.gz BLAUSBDCHRBODM-RNLVFQAGSA-N 0 0 189.280 0.724 10 0 ACAERN CC[C@H](O)[C@@H](C)Nc1nccnc1N 306883591 351971622 /nfs/dbraw/zinc/97/16/22/351971622.db2.gz PCQCEAXNWGBKQT-RQJHMYQMSA-N 0 0 196.254 0.630 10 0 ACAERN CC[C@@H](O)[C@H](C)Nc1nccnc1N 306883587 351971663 /nfs/dbraw/zinc/97/16/63/351971663.db2.gz PCQCEAXNWGBKQT-NKWVEPMBSA-N 0 0 196.254 0.630 10 0 ACAERN O=C(CC1(O)CCCCC1)N1CC1 306883555 351971955 /nfs/dbraw/zinc/97/19/55/351971955.db2.gz PBIOEVMUMIOGIU-UHFFFAOYSA-N 0 0 183.251 0.914 10 0 ACAERN CC[C@@H](O)[C@@H](C)Nc1nccnc1N 306883589 351972003 /nfs/dbraw/zinc/97/20/03/351972003.db2.gz PCQCEAXNWGBKQT-RNFRBKRXSA-N 0 0 196.254 0.630 10 0 ACAERN CC[C@H](O)[C@H](C)Nc1nccnc1N 306883584 351972007 /nfs/dbraw/zinc/97/20/07/351972007.db2.gz PCQCEAXNWGBKQT-BQBZGAKWSA-N 0 0 196.254 0.630 10 0 ACAERN CCSCn1nnnc1C 307331541 352004079 /nfs/dbraw/zinc/00/40/79/352004079.db2.gz PEWYPFDAFDOUAA-UHFFFAOYSA-N 0 0 158.230 0.692 10 0 ACAERN COC[C@@H](C)Nc1nc(C)nc(N)n1 306896564 351972849 /nfs/dbraw/zinc/97/28/49/351972849.db2.gz QDPXSCJJNSKHLG-RXMQYKEDSA-N 0 0 197.242 0.209 10 0 ACAERN COC[C@H](C)Nc1nc(C)nc(N)n1 306896565 351972870 /nfs/dbraw/zinc/97/28/70/351972870.db2.gz QDPXSCJJNSKHLG-YFKPBYRVSA-N 0 0 197.242 0.209 10 0 ACAERN Nc1c(O)cncc1F 306908682 351973204 /nfs/dbraw/zinc/97/32/04/351973204.db2.gz GJWPPSLKBIUSHB-UHFFFAOYSA-N 0 0 128.106 0.509 10 0 ACAERN COC(=O)N[C@@H]1COC(C)(C)C1 306908727 351973446 /nfs/dbraw/zinc/97/34/46/351973446.db2.gz FXRSOMAOUZIEOO-LURJTMIESA-N 0 0 173.212 0.910 10 0 ACAERN COC(=O)N[C@H]1COC(C)(C)C1 306908728 351973613 /nfs/dbraw/zinc/97/36/13/351973613.db2.gz FXRSOMAOUZIEOO-ZCFIWIBFSA-N 0 0 173.212 0.910 10 0 ACAERN OCC[N@@H+]1CCC[C@@H]1c1cc[nH]n1 306924655 351974741 /nfs/dbraw/zinc/97/47/41/351974741.db2.gz KBYSHKSVZBJPRZ-SECBINFHSA-N 0 0 181.239 0.539 10 0 ACAERN OCC[N@@H+]1CCC[C@H]1c1cc[nH]n1 306924656 351974685 /nfs/dbraw/zinc/97/46/85/351974685.db2.gz KBYSHKSVZBJPRZ-VIFPVBQESA-N 0 0 181.239 0.539 10 0 ACAERN CC(C)C(=O)N[C@@H]1CC[C@H]1O 307695562 352033076 /nfs/dbraw/zinc/03/30/76/352033076.db2.gz JIWUTJCXJLSFEE-RNFRBKRXSA-N 0 0 157.213 0.282 10 0 ACAERN FC1CN(Cc2ncc[nH]2)C1 306934548 351976031 /nfs/dbraw/zinc/97/60/31/351976031.db2.gz FEFMEVHSXDGIGX-UHFFFAOYSA-N 0 0 155.176 0.563 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1cncn1C 306974638 351978967 /nfs/dbraw/zinc/97/89/67/351978967.db2.gz YOGTZOJCKOSPMF-RQJHMYQMSA-N 0 0 179.223 0.558 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)C1CC(=O)C1 306997351 351980336 /nfs/dbraw/zinc/98/03/36/351980336.db2.gz VXEIUZXNPHGAER-RNFRBKRXSA-N 0 0 181.235 0.975 10 0 ACAERN CC[C@@H](C)CN1CC(=O)N(C)C1 307014811 351981270 /nfs/dbraw/zinc/98/12/70/351981270.db2.gz NDOVBRGBDIVUJD-MRVPVSSYSA-N 0 0 170.256 0.764 10 0 ACAERN C[C@@H]1CC[C@@H](C(=O)NCC(F)F)O1 307026446 351981722 /nfs/dbraw/zinc/98/17/22/351981722.db2.gz YGQHRXRWXWKBME-RITPCOANSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)NCC(F)F)O1 307026445 351981755 /nfs/dbraw/zinc/98/17/55/351981755.db2.gz YGQHRXRWXWKBME-PHDIDXHHSA-N 0 0 193.193 0.935 10 0 ACAERN CC1(C(=O)NCC2CC(O)C2)CC1 307021710 351981830 /nfs/dbraw/zinc/98/18/30/351981830.db2.gz CFRNCBGYGXDVQR-UHFFFAOYSA-N 0 0 183.251 0.674 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1cn[nH]c1 307027208 351981883 /nfs/dbraw/zinc/98/18/83/351981883.db2.gz ZNNBMLBANJNFHA-HTRCEHHLSA-N 0 0 179.223 0.938 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1cn[nH]c1 307027210 351981937 /nfs/dbraw/zinc/98/19/37/351981937.db2.gz ZNNBMLBANJNFHA-SVRRBLITSA-N 0 0 179.223 0.938 10 0 ACAERN Cc1nc(N)nc(N(C)CC(C)C)n1 307029452 351982292 /nfs/dbraw/zinc/98/22/92/351982292.db2.gz OHNNCDAJCHQGPG-UHFFFAOYSA-N 0 0 195.270 0.854 10 0 ACAERN CCS(=O)(=O)N1CCC12CCC2 307045512 351983037 /nfs/dbraw/zinc/98/30/37/351983037.db2.gz VWBUPEUZCFUDCW-UHFFFAOYSA-N 0 0 189.280 0.965 10 0 ACAERN C[C@@H]1C[C@H]1N1C(=O)CN(C)C1=O 307064325 351983999 /nfs/dbraw/zinc/98/39/99/351983999.db2.gz QBQJUDGAKDQIMQ-PHDIDXHHSA-N 0 0 168.196 0.289 10 0 ACAERN C[C@@H]1NC(=O)N([C@@H]2CC2(C)C)C1=O 307064959 351984027 /nfs/dbraw/zinc/98/40/27/351984027.db2.gz IRXIFDICJPWIAE-NTSWFWBYSA-N 0 0 182.223 0.725 10 0 ACAERN O=C1C[C@@H](CNc2cccnn2)CN1 307067021 351984406 /nfs/dbraw/zinc/98/44/06/351984406.db2.gz VDGQCHMEOIEXDJ-ZETCQYMHSA-N 0 0 192.222 0.025 10 0 ACAERN O=C1C[C@H](CNc2cccnn2)CN1 307067020 351984541 /nfs/dbraw/zinc/98/45/41/351984541.db2.gz VDGQCHMEOIEXDJ-SSDOTTSWSA-N 0 0 192.222 0.025 10 0 ACAERN Cc1nc(N)nn1[C@H]1CCOC1 307067054 351984666 /nfs/dbraw/zinc/98/46/66/351984666.db2.gz VKDVGSATMDJKQP-LURJTMIESA-N 0 0 168.200 0.130 10 0 ACAERN COc1ccc(C(N)=O)c(OC)c1F 307066921 351984693 /nfs/dbraw/zinc/98/46/93/351984693.db2.gz WSEIRDFNOXCLDE-UHFFFAOYSA-N 0 0 199.181 0.942 10 0 ACAERN O=C1NCC[C@@H]1Cc1cnsn1 307067190 351984930 /nfs/dbraw/zinc/98/49/30/351984930.db2.gz SIZKVVYUEHOZQM-RXMQYKEDSA-N 0 0 183.236 0.217 10 0 ACAERN Cc1cc(N)nc(-c2cn[nH]c2)n1 307066911 351984938 /nfs/dbraw/zinc/98/49/38/351984938.db2.gz WPTQUMYJQYQPNF-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1nc(N)nn1[C@@H]1CCOC1 307067055 351984952 /nfs/dbraw/zinc/98/49/52/351984952.db2.gz VKDVGSATMDJKQP-ZCFIWIBFSA-N 0 0 168.200 0.130 10 0 ACAERN CC(C)NC(=O)N1Cc2c[nH]nc2C1 307095567 351986414 /nfs/dbraw/zinc/98/64/14/351986414.db2.gz GRFLRWDYYYYODZ-UHFFFAOYSA-N 0 0 194.238 0.843 10 0 ACAERN CC(=O)N1CC[C@H](CO)C[C@@H]1C 307115610 351987384 /nfs/dbraw/zinc/98/73/84/351987384.db2.gz DKIZNEKXNNCQIG-CBAPKCEASA-N 0 0 171.240 0.626 10 0 ACAERN C[C@@H]1CC[C@H]1N1C(=O)CNC1=O 307126506 351988399 /nfs/dbraw/zinc/98/83/99/351988399.db2.gz BJSTXKPJWLNUHI-PHDIDXHHSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H]1CC[C@@H]1N1C(=O)CNC1=O 307126507 351988452 /nfs/dbraw/zinc/98/84/52/351988452.db2.gz BJSTXKPJWLNUHI-RITPCOANSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H]1CC[C@H](NC(=O)CC(N)=O)C1 307140517 351989297 /nfs/dbraw/zinc/98/92/97/351989297.db2.gz IXHNRFZVDTWGST-RQJHMYQMSA-N 0 0 184.239 0.167 10 0 ACAERN C[C@@H]1CC[C@@H](NC(=O)CC(N)=O)C1 307140516 351989351 /nfs/dbraw/zinc/98/93/51/351989351.db2.gz 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351992502 /nfs/dbraw/zinc/99/25/02/351992502.db2.gz VPLGOYPCYBYMHZ-RXMQYKEDSA-N 0 0 193.193 0.793 10 0 ACAERN C[C@@H]1OCC[C@@H]1S(=O)(=O)N(C)C 307199703 351993703 /nfs/dbraw/zinc/99/37/03/351993703.db2.gz BOZJLRJTSSTQPC-BQBZGAKWSA-N 0 0 193.268 0.055 10 0 ACAERN O=c1cnccn1CC[C@@H]1CCCO1 307200987 351993803 /nfs/dbraw/zinc/99/38/03/351993803.db2.gz CAPINZFIKDMRBZ-VIFPVBQESA-N 0 0 194.234 0.812 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)C1(O)CCC1 307211459 351994888 /nfs/dbraw/zinc/99/48/88/351994888.db2.gz SRLVBMSRQDOVCZ-HTQZYQBOSA-N 0 0 183.251 0.816 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CCC[C@H]2C[C@H]21 307213090 351995090 /nfs/dbraw/zinc/99/50/90/351995090.db2.gz WTMMCPMSAXSXIU-XLPZGREQSA-N 0 0 169.224 0.849 10 0 ACAERN O=C(N[C@@H]1CCSC1)c1cnoc1 307213168 351995110 /nfs/dbraw/zinc/99/51/10/351995110.db2.gz XECOOGZBJNQPSM-SSDOTTSWSA-N 0 0 198.247 0.910 10 0 ACAERN O=C(N[C@H]1CCSC1)c1cnoc1 307213169 351995351 /nfs/dbraw/zinc/99/53/51/351995351.db2.gz XECOOGZBJNQPSM-ZETCQYMHSA-N 0 0 198.247 0.910 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CJKAWOQMVNTKIK-MRVPVSSYSA-N 0 0 188.246 0.509 10 0 ACAERN C[C@@H]1[C@@H](O)CCCN1C(=O)NC1CC1 307231879 351997208 /nfs/dbraw/zinc/99/72/08/351997208.db2.gz DKOMYJMGEOLUNW-APPZFPTMSA-N 0 0 198.266 0.704 10 0 ACAERN C[C@@H]1[C@H](O)CCCN1C(=O)NC1CC1 307231886 351997418 /nfs/dbraw/zinc/99/74/18/351997418.db2.gz DKOMYJMGEOLUNW-VXNVDRBHSA-N 0 0 198.266 0.704 10 0 ACAERN CC=CCNC(=O)c1nnc[nH]1 307243855 351997811 /nfs/dbraw/zinc/99/78/11/351997811.db2.gz KQCLUPCORPDVOX-NSCUHMNNSA-N 0 0 166.184 0.111 10 0 ACAERN C[C@@H]1CCCCN1C(=O)CC(N)=O 307261271 351999055 /nfs/dbraw/zinc/99/90/55/351999055.db2.gz PCUNKEHATVQWKL-SSDOTTSWSA-N 0 0 184.239 0.263 10 0 ACAERN C[C@@H]1C[C@@H](N2C(=O)CNC2=O)[C@@H](C)O1 307273409 351999971 /nfs/dbraw/zinc/99/99/71/351999971.db2.gz ITUNJCQVKBQGDD-FSDSQADBSA-N 0 0 198.222 0.104 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1N1C(=O)CNC1=O 307273408 352000013 /nfs/dbraw/zinc/00/00/13/352000013.db2.gz ITUNJCQVKBQGDD-DSYKOEDSSA-N 0 0 198.222 0.104 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1N1C(=O)CNC1=O 307273411 352000094 /nfs/dbraw/zinc/00/00/94/352000094.db2.gz ITUNJCQVKBQGDD-VQVTYTSYSA-N 0 0 198.222 0.104 10 0 ACAERN C[C@@H]1C[C@H](N2C(=O)CNC2=O)[C@@H](C)O1 307273410 352000097 /nfs/dbraw/zinc/00/00/97/352000097.db2.gz ITUNJCQVKBQGDD-QYNIQEEDSA-N 0 0 198.222 0.104 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C1(C)COC1 307284144 352001228 /nfs/dbraw/zinc/00/12/28/352001228.db2.gz MUSWHUAEYJNFTM-RNFRBKRXSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@H]1CC[C@@]2(C1)N[C@H](C)C(=O)NC2=O 307298941 352002150 /nfs/dbraw/zinc/00/21/50/352002150.db2.gz RAJGFVZPPVEZRH-XSSZXYGBSA-N 0 0 196.250 0.180 10 0 ACAERN C[C@@H]1CC[C@]2(C1)N[C@H](C)C(=O)NC2=O 307298912 352002156 /nfs/dbraw/zinc/00/21/56/352002156.db2.gz RAJGFVZPPVEZRH-BRDIYROLSA-N 0 0 196.250 0.180 10 0 ACAERN C[C@@H]1N[C@@]2(CC[C@@H](C)C2)C(=O)NC1=O 307298935 352002187 /nfs/dbraw/zinc/00/21/87/352002187.db2.gz RAJGFVZPPVEZRH-MATHAZKKSA-N 0 0 196.250 0.180 10 0 ACAERN C[C@@H]1CCCCCN1C(=O)CO 307305409 352002220 /nfs/dbraw/zinc/00/22/20/352002220.db2.gz XNILMGDKCCJCAU-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@@H]1NC(=O)N(CC[C@@H](C)F)C1=O 307299183 352002288 /nfs/dbraw/zinc/00/22/88/352002288.db2.gz RFWMXAYDYPRYCX-RITPCOANSA-N 0 0 188.202 0.675 10 0 ACAERN C[C@@H]1N[C@]2(CC[C@@H](C)C2)C(=O)NC1=O 307298921 352002319 /nfs/dbraw/zinc/00/23/19/352002319.db2.gz RAJGFVZPPVEZRH-FWWHASMVSA-N 0 0 196.250 0.180 10 0 ACAERN Cc1nc(-c2ncc[nH]2)no1 307308931 352002915 /nfs/dbraw/zinc/00/29/15/352002915.db2.gz DITCIEDUQLLGPL-UHFFFAOYSA-N 0 0 150.141 0.768 10 0 ACAERN CCSCn1cnn(C)c1=O 307318482 352003382 /nfs/dbraw/zinc/00/33/82/352003382.db2.gz MEMZOBXCFMPCNA-UHFFFAOYSA-N 0 0 173.241 0.292 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)Cc1cc[nH]n1 307323018 352003725 /nfs/dbraw/zinc/00/37/25/352003725.db2.gz AIUMDFZVYQQOOP-HTRCEHHLSA-N 0 0 179.223 0.477 10 0 ACAERN CNC(=O)Oc1ccc(C)nc1N 307340461 352004989 /nfs/dbraw/zinc/00/49/89/352004989.db2.gz SYYCFYVAEYRHDG-UHFFFAOYSA-N 0 0 181.195 0.690 10 0 ACAERN CONC(=O)N[C@H](C)CF 307355467 352006558 /nfs/dbraw/zinc/00/65/58/352006558.db2.gz UENLJORDNSCLEV-SCSAIBSYSA-N 0 0 150.153 0.205 10 0 ACAERN CONC(=O)N[C@@H](C)CF 307355466 352006651 /nfs/dbraw/zinc/00/66/51/352006651.db2.gz UENLJORDNSCLEV-BYPYZUCNSA-N 0 0 150.153 0.205 10 0 ACAERN CC[S@@](=O)N1CCCO1 307385240 352009109 /nfs/dbraw/zinc/00/91/09/352009109.db2.gz JWXBCEHUMNTYPC-SECBINFHSA-N 0 0 149.215 0.307 10 0 ACAERN CC[S@](=O)N1CCCO1 307385241 352009271 /nfs/dbraw/zinc/00/92/71/352009271.db2.gz JWXBCEHUMNTYPC-VIFPVBQESA-N 0 0 149.215 0.307 10 0 ACAERN O=C1CCN(Cc2ncc[nH]2)C1 307413181 352010973 /nfs/dbraw/zinc/01/09/73/352010973.db2.gz IVXOOIVAXZNBCW-UHFFFAOYSA-N 0 0 165.196 0.185 10 0 ACAERN Cc1ccnc(C)c1NC(=S)NN 307415173 352011017 /nfs/dbraw/zinc/01/10/17/352011017.db2.gz MNPBMINYIHBCAX-UHFFFAOYSA-N 0 0 196.279 0.859 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1cn[nH]n1 307415089 352011043 /nfs/dbraw/zinc/01/10/43/352011043.db2.gz XIYHNXPIJLJODG-NTSWFWBYSA-N 0 0 180.211 0.333 10 0 ACAERN O=C1CC(C(=O)Nc2csnn2)C1 307413094 352011139 /nfs/dbraw/zinc/01/11/39/352011139.db2.gz RKVDYZTWULVTJJ-UHFFFAOYSA-N 0 0 197.219 0.456 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1cn[nH]n1 307415091 352011179 /nfs/dbraw/zinc/01/11/79/352011179.db2.gz XIYHNXPIJLJODG-RITPCOANSA-N 0 0 180.211 0.333 10 0 ACAERN O=C1CCN(CC2(O)CCC2)CC1 307413171 352011233 /nfs/dbraw/zinc/01/12/33/352011233.db2.gz RXGWSKVTQCRLRN-UHFFFAOYSA-N 0 0 183.251 0.566 10 0 ACAERN CC1(C)C[C@@]2(CO1)OC(=O)N=C2N 307415155 352011276 /nfs/dbraw/zinc/01/12/76/352011276.db2.gz MLXSGZGORRKBPZ-QMMMGPOBSA-N 0 0 184.195 0.432 10 0 ACAERN Cn1cc(-c2ncc[nH]c2=S)nn1 307413248 352011305 /nfs/dbraw/zinc/01/13/05/352011305.db2.gz IYZAVKVLGSEAAN-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN CC1(C)C[C@]2(CO1)OC(=O)N=C2N 307415154 352011375 /nfs/dbraw/zinc/01/13/75/352011375.db2.gz MLXSGZGORRKBPZ-MRVPVSSYSA-N 0 0 184.195 0.432 10 0 ACAERN Cc1nn(C)c(N)c1-c1nccn1C 307413158 352011455 /nfs/dbraw/zinc/01/14/55/352011455.db2.gz RVUPTMHMABHZRM-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1cn[nH]n1 307415090 352011477 /nfs/dbraw/zinc/01/14/77/352011477.db2.gz XIYHNXPIJLJODG-PHDIDXHHSA-N 0 0 180.211 0.333 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1cn[nH]n1 307415092 352011515 /nfs/dbraw/zinc/01/15/15/352011515.db2.gz XIYHNXPIJLJODG-WDSKDSINSA-N 0 0 180.211 0.333 10 0 ACAERN COC(=O)Cc1cc(N)ncc1C 307415319 352011892 /nfs/dbraw/zinc/01/18/92/352011892.db2.gz IPCALIKQQRCTKI-UHFFFAOYSA-N 0 0 180.207 0.688 10 0 ACAERN Cc1cc(C)nc(CNN)c1 307419193 352012317 /nfs/dbraw/zinc/01/23/17/352012317.db2.gz XLVTYHZHAKDSNF-UHFFFAOYSA-N 0 0 151.213 0.662 10 0 ACAERN C/C=C/Cn1cncc1C[NH3+] 307419028 352012422 /nfs/dbraw/zinc/01/24/22/352012422.db2.gz MPPGHMSKLMWTSG-NSCUHMNNSA-N 0 0 151.213 0.918 10 0 ACAERN O[C@H](c1cc[nH]c1)[C@@H]1[C@H]2COC[C@H]21 307419136 352012429 /nfs/dbraw/zinc/01/24/29/352012429.db2.gz QELUOEGTFNPODJ-XFWSIPNHSA-N 0 0 179.219 0.941 10 0 ACAERN CC(C)[S@@](=O)N1CCCC(=O)C1 307419095 352012439 /nfs/dbraw/zinc/01/24/39/352012439.db2.gz MVHIAUTZFTWYBM-GFCCVEGCSA-N 0 0 189.280 0.723 10 0 ACAERN CC(C)[S@](=O)N1CCCC(=O)C1 307419096 352012503 /nfs/dbraw/zinc/01/25/03/352012503.db2.gz MVHIAUTZFTWYBM-LBPRGKRZSA-N 0 0 189.280 0.723 10 0 ACAERN O[C@@H](c1cc[nH]c1)[C@@H]1[C@H]2COC[C@H]21 307419131 352012507 /nfs/dbraw/zinc/01/25/07/352012507.db2.gz QELUOEGTFNPODJ-JLIMGVALSA-N 0 0 179.219 0.941 10 0 ACAERN Cc1nc(C)n(Cc2ccno2)n1 307441426 352013308 /nfs/dbraw/zinc/01/33/08/352013308.db2.gz AEOIYTUUVNQAHK-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN CC(C)C1(NS(C)(=O)=O)CC1 307472699 352015872 /nfs/dbraw/zinc/01/58/72/352015872.db2.gz GCZBTQUBPJZDKR-UHFFFAOYSA-N 0 0 177.269 0.724 10 0 ACAERN C[C@@H]1CN(Cc2ncc[nH]2)CCC1=O 307487965 352017127 /nfs/dbraw/zinc/01/71/27/352017127.db2.gz DAKRQQISEQJXMD-MRVPVSSYSA-N 0 0 193.250 0.821 10 0 ACAERN Cc1nc(N)nc(N(C)C2CCC2)n1 307497989 352017460 /nfs/dbraw/zinc/01/74/60/352017460.db2.gz KTYCYRIYGXFLBL-UHFFFAOYSA-N 0 0 193.254 0.751 10 0 ACAERN CC(=O)c1c[nH]c(-c2cn[nH]n2)n1 307521114 352019400 /nfs/dbraw/zinc/01/94/00/352019400.db2.gz SUUOPHRRJNUBNY-UHFFFAOYSA-N 0 0 177.167 0.397 10 0 ACAERN CC(=O)C[C@H](C)c1ncnn1C 307521076 352019433 /nfs/dbraw/zinc/01/94/33/352019433.db2.gz SPUSWTXQDGODEK-LURJTMIESA-N 0 0 167.212 0.898 10 0 ACAERN COc1cnc([C@@H]2CCOC2)nc1N 307520946 352019510 /nfs/dbraw/zinc/01/95/10/352019510.db2.gz SERXQBGTSBKDEZ-ZCFIWIBFSA-N 0 0 195.222 0.571 10 0 ACAERN CC(=O)C[C@@H](C)c1ncnn1C 307521077 352019513 /nfs/dbraw/zinc/01/95/13/352019513.db2.gz SPUSWTXQDGODEK-ZCFIWIBFSA-N 0 0 167.212 0.898 10 0 ACAERN Cn1ncc(C2N=NC(=S)S2)n1 307522678 352019783 /nfs/dbraw/zinc/01/97/83/352019783.db2.gz CBVNPCINOOTHGH-UHFFFAOYSA-N 0 0 199.264 0.622 10 0 ACAERN CC[C@@H](C)N1CC(=O)N(CC)C1 307533166 352020837 /nfs/dbraw/zinc/02/08/37/352020837.db2.gz ASXZBWRZRNRJPR-MRVPVSSYSA-N 0 0 170.256 0.907 10 0 ACAERN CNC(=O)[C@H](C)OCC(C)C 307540665 352021211 /nfs/dbraw/zinc/02/12/11/352021211.db2.gz ACRWVYDTHJPQMO-ZETCQYMHSA-N 0 0 159.229 0.794 10 0 ACAERN O[C@H]1COCCN(Cc2ccco2)C1 307541146 352021217 /nfs/dbraw/zinc/02/12/17/352021217.db2.gz NWMGBTDSCGOTPS-SECBINFHSA-N 0 0 197.234 0.473 10 0 ACAERN CNC(=O)[C@@H](C)OCC(C)C 307540662 352021232 /nfs/dbraw/zinc/02/12/32/352021232.db2.gz ACRWVYDTHJPQMO-SSDOTTSWSA-N 0 0 159.229 0.794 10 0 ACAERN O[C@@H]1COCCN(Cc2ccco2)C1 307541149 352021298 /nfs/dbraw/zinc/02/12/98/352021298.db2.gz NWMGBTDSCGOTPS-VIFPVBQESA-N 0 0 197.234 0.473 10 0 ACAERN C[C@@]1(C(=O)NCCO)C[C@@H]2C[C@@H]2C1 307566503 352022781 /nfs/dbraw/zinc/02/27/81/352022781.db2.gz OJUYCAAGBKVUKW-MBTKJCJQSA-N 0 0 183.251 0.531 10 0 ACAERN C[C@@H]1CCCN(C(=O)CO)CC1 307566860 352022870 /nfs/dbraw/zinc/02/28/70/352022870.db2.gz DFNMMPSVXWARBL-MRVPVSSYSA-N 0 0 171.240 0.627 10 0 ACAERN CC(C)N(C(N)=O)[C@@H]1CCOC1 307581189 352023780 /nfs/dbraw/zinc/02/37/80/352023780.db2.gz FOKSNLONGUKZFV-SSDOTTSWSA-N 0 0 172.228 0.564 10 0 ACAERN CC(C)N(C(N)=O)[C@H]1CCOC1 307581190 352023777 /nfs/dbraw/zinc/02/37/77/352023777.db2.gz FOKSNLONGUKZFV-ZETCQYMHSA-N 0 0 172.228 0.564 10 0 ACAERN CCS(=O)(=O)N1C[C@H]2CCC[C@@H]21 307597096 352024234 /nfs/dbraw/zinc/02/42/34/352024234.db2.gz NECHAZBEQXFZIY-SFYZADRCSA-N 0 0 189.280 0.820 10 0 ACAERN CCS(=O)(=O)N1C[C@@H]2CCC[C@H]21 307597095 352024330 /nfs/dbraw/zinc/02/43/30/352024330.db2.gz NECHAZBEQXFZIY-JGVFFNPUSA-N 0 0 189.280 0.820 10 0 ACAERN CCS(=O)(=O)N1C[C@H]2CCC[C@H]21 307597094 352024422 /nfs/dbraw/zinc/02/44/22/352024422.db2.gz NECHAZBEQXFZIY-HTQZYQBOSA-N 0 0 189.280 0.820 10 0 ACAERN CCS(=O)(=O)N1C[C@@H]2CCC[C@@H]21 307597097 352024493 /nfs/dbraw/zinc/02/44/93/352024493.db2.gz NECHAZBEQXFZIY-YUMQZZPRSA-N 0 0 189.280 0.820 10 0 ACAERN C[C@H](NS(C)(=O)=O)C(F)F 307602981 352025070 /nfs/dbraw/zinc/02/50/70/352025070.db2.gz YCRJYKCLVNNTPN-VKHMYHEASA-N 0 0 173.184 0.189 10 0 ACAERN C[C@@H](NS(C)(=O)=O)C(F)F 307602980 352025153 /nfs/dbraw/zinc/02/51/53/352025153.db2.gz YCRJYKCLVNNTPN-GSVOUGTGSA-N 0 0 173.184 0.189 10 0 ACAERN C[C@@H]1C[C@H](Nc2nnnn2C)[C@@H](C)O1 307608606 352025491 /nfs/dbraw/zinc/02/54/91/352025491.db2.gz GQOGOCWYJDKMKJ-QYNIQEEDSA-N 0 0 197.242 0.188 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1Nc1nnnn1C 307608604 352025633 /nfs/dbraw/zinc/02/56/33/352025633.db2.gz GQOGOCWYJDKMKJ-DSYKOEDSSA-N 0 0 197.242 0.188 10 0 ACAERN C[C@@H]1C[C@@H](Nc2nnnn2C)[C@@H](C)O1 307608605 352025638 /nfs/dbraw/zinc/02/56/38/352025638.db2.gz GQOGOCWYJDKMKJ-FSDSQADBSA-N 0 0 197.242 0.188 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1Nc1nnnn1C 307608607 352025671 /nfs/dbraw/zinc/02/56/71/352025671.db2.gz GQOGOCWYJDKMKJ-VQVTYTSYSA-N 0 0 197.242 0.188 10 0 ACAERN OCc1ccc(CN2CC(F)C2)o1 307614717 352026154 /nfs/dbraw/zinc/02/61/54/352026154.db2.gz LMVQXIYFSKQFQV-UHFFFAOYSA-N 0 0 185.198 0.926 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)C1CC(=O)C1 307629093 352027175 /nfs/dbraw/zinc/02/71/75/352027175.db2.gz XEOAMTFPIUWOOG-HZGVNTEJSA-N 0 0 181.235 0.880 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)C1CC(=O)C1 307629095 352027177 /nfs/dbraw/zinc/02/71/77/352027177.db2.gz XEOAMTFPIUWOOG-MUWHJKNJSA-N 0 0 181.235 0.880 10 0 ACAERN C[C@@H]1C[C@@H](NS(C)(=O)=O)[C@@H](C)O1 307634121 352027402 /nfs/dbraw/zinc/02/74/02/352027402.db2.gz SECSFYPGSPCCCK-FSDSQADBSA-N 0 0 193.268 0.102 10 0 ACAERN C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H](C)O1 307634123 352027568 /nfs/dbraw/zinc/02/75/68/352027568.db2.gz SECSFYPGSPCCCK-QYNIQEEDSA-N 0 0 193.268 0.102 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1NS(C)(=O)=O 307634120 352027642 /nfs/dbraw/zinc/02/76/42/352027642.db2.gz SECSFYPGSPCCCK-DSYKOEDSSA-N 0 0 193.268 0.102 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1NS(C)(=O)=O 307634124 352027648 /nfs/dbraw/zinc/02/76/48/352027648.db2.gz SECSFYPGSPCCCK-VQVTYTSYSA-N 0 0 193.268 0.102 10 0 ACAERN CC(C)N1CC(=O)N[C@@H]1C1CC1 307640780 352027939 /nfs/dbraw/zinc/02/79/39/352027939.db2.gz HMPYZNPWOQGTEI-VIFPVBQESA-N 0 0 168.240 0.563 10 0 ACAERN CC(=O)c1nc(-c2cn[nH]c2)no1 307640227 352027966 /nfs/dbraw/zinc/02/79/66/352027966.db2.gz FJSLHFXABVCHIU-UHFFFAOYSA-N 0 0 178.151 0.662 10 0 ACAERN C[C@@H]1CSC[C@@]1(O)c1ncnn1C 307641365 352028021 /nfs/dbraw/zinc/02/80/21/352028021.db2.gz INFFSOABNOFDOJ-SVRRBLITSA-N 0 0 199.279 0.386 10 0 ACAERN C[C@@H]1CSC[C@]1(O)c1ncnn1C 307641363 352028080 /nfs/dbraw/zinc/02/80/80/352028080.db2.gz INFFSOABNOFDOJ-HTRCEHHLSA-N 0 0 199.279 0.386 10 0 ACAERN C[C@H]1CSC[C@@]1(O)c1ncnn1C 307641366 352028177 /nfs/dbraw/zinc/02/81/77/352028177.db2.gz INFFSOABNOFDOJ-XPUUQOCRSA-N 0 0 199.279 0.386 10 0 ACAERN CC(C)N1CC(=O)N[C@H]1C1CC1 307640779 352028303 /nfs/dbraw/zinc/02/83/03/352028303.db2.gz HMPYZNPWOQGTEI-SECBINFHSA-N 0 0 168.240 0.563 10 0 ACAERN C[C@H]1CSC[C@]1(O)c1ncnn1C 307641364 352028366 /nfs/dbraw/zinc/02/83/66/352028366.db2.gz INFFSOABNOFDOJ-POYBYMJQSA-N 0 0 199.279 0.386 10 0 ACAERN Cn1ncc(C2(O)CCCC2)n1 307650117 352029400 /nfs/dbraw/zinc/02/94/00/352029400.db2.gz JRCIOMZXZLUQRI-UHFFFAOYSA-N 0 0 167.212 0.577 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1cnc[nH]1 307659165 352029418 /nfs/dbraw/zinc/02/94/18/352029418.db2.gz BPMBFEMPYBSUQC-RQJHMYQMSA-N 0 0 179.223 0.938 10 0 ACAERN Nc1cc(-c2ccsn2)nc(N)n1 307649777 352029421 /nfs/dbraw/zinc/02/94/21/352029421.db2.gz IUSHVIHYWREWHI-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN Nc1cncc(N2CC=CC2)n1 307649907 352029456 /nfs/dbraw/zinc/02/94/56/352029456.db2.gz JFFFHHAXHKOLGM-UHFFFAOYSA-N 0 0 162.196 0.435 10 0 ACAERN CCS(=O)(=O)N[C@H](C)C(F)F 307653305 352029463 /nfs/dbraw/zinc/02/94/63/352029463.db2.gz LGIADRNTWULNDL-SCSAIBSYSA-N 0 0 187.211 0.579 10 0 ACAERN CCS(=O)(=O)N[C@@H](C)C(F)F 307653304 352029483 /nfs/dbraw/zinc/02/94/83/352029483.db2.gz LGIADRNTWULNDL-BYPYZUCNSA-N 0 0 187.211 0.579 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1cnc[nH]1 307659164 352029503 /nfs/dbraw/zinc/02/95/03/352029503.db2.gz BPMBFEMPYBSUQC-RNFRBKRXSA-N 0 0 179.223 0.938 10 0 ACAERN CC(C)[C@H]1OCCC[C@@H]1C(N)=O 307679697 352031179 /nfs/dbraw/zinc/03/11/79/352031179.db2.gz MZKRIKCZVFNZRS-JGVFFNPUSA-N 0 0 171.240 0.923 10 0 ACAERN CC[C@@]1(C)C(=O)N[C@@H]1C 307680051 352031215 /nfs/dbraw/zinc/03/12/15/352031215.db2.gz NWNVWOTUEAMXNC-IYSWYEEDSA-N 0 0 127.187 0.921 10 0 ACAERN CC(C)[C@@H]1OCCC[C@H]1C(N)=O 307679698 352031234 /nfs/dbraw/zinc/03/12/34/352031234.db2.gz MZKRIKCZVFNZRS-SFYZADRCSA-N 0 0 171.240 0.923 10 0 ACAERN CC[C@]1(C)C(=O)N[C@H]1C 307680050 352031272 /nfs/dbraw/zinc/03/12/72/352031272.db2.gz NWNVWOTUEAMXNC-FSPLSTOPSA-N 0 0 127.187 0.921 10 0 ACAERN CC(C)[C@H]1OCCC[C@H]1C(N)=O 307679696 352031323 /nfs/dbraw/zinc/03/13/23/352031323.db2.gz MZKRIKCZVFNZRS-HTQZYQBOSA-N 0 0 171.240 0.923 10 0 ACAERN CC[C@@]1(C)C(=O)N[C@H]1C 307680048 352031437 /nfs/dbraw/zinc/03/14/37/352031437.db2.gz NWNVWOTUEAMXNC-CAHLUQPWSA-N 0 0 127.187 0.921 10 0 ACAERN O=C1NCCC[C@@H]1NCc1ccon1 307707413 352033777 /nfs/dbraw/zinc/03/37/77/352033777.db2.gz HJEPCNJYKCCXHF-QMMMGPOBSA-N 0 0 195.222 0.043 10 0 ACAERN CNC(=O)[C@@H](C)C1CCOCC1 307710721 352034318 /nfs/dbraw/zinc/03/43/18/352034318.db2.gz QRMNQKMFMWQFPN-ZETCQYMHSA-N 0 0 171.240 0.795 10 0 ACAERN CNC(=O)CS[C@H]1CCCO1 307710639 352034405 /nfs/dbraw/zinc/03/44/05/352034405.db2.gz QJYNWPQSNSHCJR-ZETCQYMHSA-N 0 0 175.253 0.602 10 0 ACAERN CNC(=O)c1cc2nccn2cn1 307710791 352034433 /nfs/dbraw/zinc/03/44/33/352034433.db2.gz RBADRUNFEXARHW-UHFFFAOYSA-N 0 0 176.179 0.089 10 0 ACAERN C/C=C/CNC(=O)[C@@H](C)OC 307714298 352034492 /nfs/dbraw/zinc/03/44/92/352034492.db2.gz DMVGLOVZDVZCMY-SMMXGFFBSA-N 0 0 157.213 0.714 10 0 ACAERN CNC(=O)[C@H](C)C1CCOCC1 307710720 352034705 /nfs/dbraw/zinc/03/47/05/352034705.db2.gz QRMNQKMFMWQFPN-SSDOTTSWSA-N 0 0 171.240 0.795 10 0 ACAERN C/C=C/CNC(=O)[C@H](C)OC 307714297 352034836 /nfs/dbraw/zinc/03/48/36/352034836.db2.gz DMVGLOVZDVZCMY-KPJROHGDSA-N 0 0 157.213 0.714 10 0 ACAERN CNC(=O)CS[C@@H]1CCCO1 307710638 352034854 /nfs/dbraw/zinc/03/48/54/352034854.db2.gz QJYNWPQSNSHCJR-SSDOTTSWSA-N 0 0 175.253 0.602 10 0 ACAERN CCOCc1csc(=NN)[nH]1 307710805 352034884 /nfs/dbraw/zinc/03/48/84/352034884.db2.gz RCOBGOSWYFUQJL-UHFFFAOYSA-N 0 0 173.241 0.965 10 0 ACAERN CC(C)CC(=O)N[C@@H]1CC[C@H]1O 307722463 352035485 /nfs/dbraw/zinc/03/54/85/352035485.db2.gz SKTNOEZYEMUEIF-HTQZYQBOSA-N 0 0 171.240 0.672 10 0 ACAERN C[C@@H](O)CN1N=C2CCC[C@@H]2C1=O 307725337 352035855 /nfs/dbraw/zinc/03/58/55/352035855.db2.gz BPPMXSCLHPAUQP-RQJHMYQMSA-N 0 0 182.223 0.366 10 0 ACAERN C[C@H](O)CN1N=C2CCC[C@H]2C1=O 307725328 352035998 /nfs/dbraw/zinc/03/59/98/352035998.db2.gz BPPMXSCLHPAUQP-NKWVEPMBSA-N 0 0 182.223 0.366 10 0 ACAERN C[C@H](O)CN1N=C2CCC[C@@H]2C1=O 307725324 352036031 /nfs/dbraw/zinc/03/60/31/352036031.db2.gz BPPMXSCLHPAUQP-BQBZGAKWSA-N 0 0 182.223 0.366 10 0 ACAERN C[C@@H](O)CN1N=C2CCC[C@H]2C1=O 307725333 352036228 /nfs/dbraw/zinc/03/62/28/352036228.db2.gz BPPMXSCLHPAUQP-RNFRBKRXSA-N 0 0 182.223 0.366 10 0 ACAERN Cc1nc(N)nc(N[C@@H](C)C2CC2)n1 307726442 352036254 /nfs/dbraw/zinc/03/62/54/352036254.db2.gz CYXYDAFYYCMYSW-YFKPBYRVSA-N 0 0 193.254 0.973 10 0 ACAERN Cc1nc(N)nc(N[C@H](C)C2CC2)n1 307726441 352036268 /nfs/dbraw/zinc/03/62/68/352036268.db2.gz CYXYDAFYYCMYSW-RXMQYKEDSA-N 0 0 193.254 0.973 10 0 ACAERN CC(C)=CCn1cnnc1[S@@](C)=O 307749640 352038272 /nfs/dbraw/zinc/03/82/72/352038272.db2.gz HLWVKPIHBPXULT-CYBMUJFWSA-N 0 0 199.279 0.982 10 0 ACAERN CC(C)=CCn1cnnc1[S@](C)=O 307749641 352038384 /nfs/dbraw/zinc/03/83/84/352038384.db2.gz HLWVKPIHBPXULT-ZDUSSCGKSA-N 0 0 199.279 0.982 10 0 ACAERN CCN(C)C(=O)CCCOC 307850719 352039665 /nfs/dbraw/zinc/03/96/65/352039665.db2.gz BAMXAGBUPSHSGV-UHFFFAOYSA-N 0 0 159.229 0.891 10 0 ACAERN O=C1CNC(=O)N1CCCCF 307928070 352040243 /nfs/dbraw/zinc/04/02/43/352040243.db2.gz AESNBMGPOVUXRR-UHFFFAOYSA-N 0 0 174.175 0.288 10 0 ACAERN C/C=C\CN1C(=O)CN(C)C1=O 307942639 352040421 /nfs/dbraw/zinc/04/04/21/352040421.db2.gz DIYOWZHAWYHPGI-ARJAWSKDSA-N 0 0 168.196 0.457 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)N1CCC1 307955744 352040442 /nfs/dbraw/zinc/04/04/42/352040442.db2.gz RBUOHMVKVLCYCI-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)N1CCC1 307955742 352040836 /nfs/dbraw/zinc/04/08/36/352040836.db2.gz RBUOHMVKVLCYCI-HTQZYQBOSA-N 0 0 171.240 0.626 10 0 ACAERN CCN(CC(C)=O)[C@H]1CCOC1 307963234 352041354 /nfs/dbraw/zinc/04/13/54/352041354.db2.gz OHYCFGCWIYBWOI-VIFPVBQESA-N 0 0 171.240 0.686 10 0 ACAERN CCN(CC(C)=O)[C@@H]1CCOC1 307963233 352041508 /nfs/dbraw/zinc/04/15/08/352041508.db2.gz OHYCFGCWIYBWOI-SECBINFHSA-N 0 0 171.240 0.686 10 0 ACAERN COC[C@H](C)[C@@H](C)C(=O)N(C)C 308007381 352041925 /nfs/dbraw/zinc/04/19/25/352041925.db2.gz IBTGIYGDVIWPRV-JGVFFNPUSA-N 0 0 173.256 0.993 10 0 ACAERN COC[C@@H](C)[C@H](C)C(=O)N(C)C 308007382 352041998 /nfs/dbraw/zinc/04/19/98/352041998.db2.gz IBTGIYGDVIWPRV-SFYZADRCSA-N 0 0 173.256 0.993 10 0 ACAERN CCO[C@@H](C)C(=O)N1CCCO1 307989037 352042124 /nfs/dbraw/zinc/04/21/24/352042124.db2.gz SKKKNWBRNZZRHU-ZETCQYMHSA-N 0 0 173.212 0.575 10 0 ACAERN CCO[C@H](C)C(=O)N1CCCO1 307989034 352042319 /nfs/dbraw/zinc/04/23/19/352042319.db2.gz SKKKNWBRNZZRHU-SSDOTTSWSA-N 0 0 173.212 0.575 10 0 ACAERN 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/nfs/dbraw/zinc/19/77/60/352197760.db2.gz ICUBHGUIGUIMHT-UHFFFAOYSA-N 0 0 193.178 0.558 10 0 ACAERN BrC1=NC=S=C1 575407892 352197797 /nfs/dbraw/zinc/19/77/97/352197797.db2.gz HNGNAKJXFSBGHE-UHFFFAOYSA-N 0 0 164.027 0.720 10 0 ACAERN COC(=O)c1cccnc1 575356915 352197823 /nfs/dbraw/zinc/19/78/23/352197823.db2.gz MLUKXDNYEMKWPD-UHFFFAOYSA-N 0 0 137.138 0.315 10 0 ACAERN c1cncc(CC2OCCO2)c1 575419718 352198237 /nfs/dbraw/zinc/19/82/37/352198237.db2.gz PAEGEMWCNDAFQJ-UHFFFAOYSA-N 0 0 165.192 0.997 10 0 ACAERN OCc1cc(F)c[nH]1 575419770 352198495 /nfs/dbraw/zinc/19/84/95/352198495.db2.gz XCZPLTLTBMTKBZ-UHFFFAOYSA-N 0 0 115.107 0.646 10 0 ACAERN COC(=O)[C@@H](C)Oc1cc(C)[nH]n1 575421975 352198890 /nfs/dbraw/zinc/19/88/90/352198890.db2.gz DIUOBFKMAFTZSI-ZCFIWIBFSA-N 0 0 184.195 0.658 10 0 ACAERN COC(=O)COc1cc(C2CC2)[nH]n1 575422812 352198986 /nfs/dbraw/zinc/19/89/86/352198986.db2.gz JBOLIIWIKAMGHR-UHFFFAOYSA-N 0 0 196.206 0.839 10 0 ACAERN COC(=O)[C@H](C)Oc1cc(C)[nH]n1 575421970 352199087 /nfs/dbraw/zinc/19/90/87/352199087.db2.gz DIUOBFKMAFTZSI-LURJTMIESA-N 0 0 184.195 0.658 10 0 ACAERN CCn1oc(N)cc1=O 575422494 352199159 /nfs/dbraw/zinc/19/91/59/352199159.db2.gz NAYRPQODACYEBB-UHFFFAOYSA-N 0 0 128.131 0.043 10 0 ACAERN COC(=O)COc1cc(C)[nH]n1 575423760 352199514 /nfs/dbraw/zinc/19/95/14/352199514.db2.gz RBHHFXGUCQJOKV-UHFFFAOYSA-N 0 0 170.168 0.270 10 0 ACAERN CCCn1oc(N)cc1=O 575423592 352199749 /nfs/dbraw/zinc/19/97/49/352199749.db2.gz WVHQEVRCFWUGBI-UHFFFAOYSA-N 0 0 142.158 0.434 10 0 ACAERN CNC(=O)c1csc(N)c1 575433986 352202077 /nfs/dbraw/zinc/20/20/77/352202077.db2.gz ATPDCGOKEBXPKM-UHFFFAOYSA-N 0 0 156.210 0.690 10 0 ACAERN CC(C)N(C(N)=[NH2+])[C@H](C)C(=O)[O-] 575433896 352201374 /nfs/dbraw/zinc/20/13/74/352201374.db2.gz UMCQPSBPPGGNLM-RXMQYKEDSA-N 0 0 173.216 0.063 10 0 ACAERN CCC[C@@H](CC(=O)[O-])NC(N)=[NH2+] 575433750 352201395 /nfs/dbraw/zinc/20/13/95/352201395.db2.gz GJXLTXUVHXUEEC-YFKPBYRVSA-N 0 0 173.216 0.113 10 0 ACAERN CC(C)(C)[C@H](CC(=O)[O-])NC(N)=[NH2+] 575433828 352201429 /nfs/dbraw/zinc/20/14/29/352201429.db2.gz MALMDAWXNMKOBA-YFKPBYRVSA-N 0 0 187.243 0.359 10 0 ACAERN C[C@H](C(=O)[O-])N(C(N)=[NH2+])C1CCCC1 575433820 352201476 /nfs/dbraw/zinc/20/14/76/352201476.db2.gz LPSMDBAXGYPUEM-ZCFIWIBFSA-N 0 0 199.254 0.598 10 0 ACAERN CCC[C@H](CC(=O)[O-])NC(N)=[NH2+] 575433748 352201563 /nfs/dbraw/zinc/20/15/63/352201563.db2.gz GJXLTXUVHXUEEC-RXMQYKEDSA-N 0 0 173.216 0.113 10 0 ACAERN CC(C)(C)[C@@H](CC(=O)[O-])NC(N)=[NH2+] 575433827 352201634 /nfs/dbraw/zinc/20/16/34/352201634.db2.gz MALMDAWXNMKOBA-RXMQYKEDSA-N 0 0 187.243 0.359 10 0 ACAERN CC(C)N(C(N)=[NH2+])[C@@H](C)C(=O)[O-] 575433897 352201734 /nfs/dbraw/zinc/20/17/34/352201734.db2.gz UMCQPSBPPGGNLM-YFKPBYRVSA-N 0 0 173.216 0.063 10 0 ACAERN CCCN(C(N)=[NH2+])[C@@H](C)C(=O)[O-] 575433877 352201774 /nfs/dbraw/zinc/20/17/74/352201774.db2.gz RZOBENIWCLKAJQ-YFKPBYRVSA-N 0 0 173.216 0.065 10 0 ACAERN CCCN(C(N)=[NH2+])[C@H](C)C(=O)[O-] 575433876 352201781 /nfs/dbraw/zinc/20/17/81/352201781.db2.gz RZOBENIWCLKAJQ-RXMQYKEDSA-N 0 0 173.216 0.065 10 0 ACAERN NC(=[NH2+])N(CC(=O)[O-])C1CCCC1 575433707 352201791 /nfs/dbraw/zinc/20/17/91/352201791.db2.gz DHEFBJYLGKSEBC-UHFFFAOYSA-N 0 0 185.227 0.209 10 0 ACAERN C[C@@H](C(=O)[O-])N(C(N)=[NH2+])C1CCCC1 575433819 352201803 /nfs/dbraw/zinc/20/18/03/352201803.db2.gz LPSMDBAXGYPUEM-LURJTMIESA-N 0 0 199.254 0.598 10 0 ACAERN FC(F)(F)[C@H]1Cc2nn[nH]c2CN1 575434205 352202098 /nfs/dbraw/zinc/20/20/98/352202098.db2.gz SUNNMVSKRYVLOE-RXMQYKEDSA-N 0 0 192.144 0.381 10 0 ACAERN c1cncc(OC2COC2)c1 575434436 352202145 /nfs/dbraw/zinc/20/21/45/352202145.db2.gz XVEXMEWRGJPQPC-UHFFFAOYSA-N 0 0 151.165 0.859 10 0 ACAERN CCOC(=O)[C@H](N)C(=O)C(C)(C)C 575434156 352202161 /nfs/dbraw/zinc/20/21/61/352202161.db2.gz IOMZKZUYNYFSGW-ZCFIWIBFSA-N 0 0 187.239 0.492 10 0 ACAERN NC(=[NH2+])N(CC(=O)[O-])C1CCCCC1 575433940 352202184 /nfs/dbraw/zinc/20/21/84/352202184.db2.gz YDXYVDYQSIMHEF-UHFFFAOYSA-N 0 0 199.254 0.599 10 0 ACAERN CCOC(=O)[C@@H](N)C(=O)C(C)(C)C 575434155 352202217 /nfs/dbraw/zinc/20/22/17/352202217.db2.gz IOMZKZUYNYFSGW-LURJTMIESA-N 0 0 187.239 0.492 10 0 ACAERN FC(F)(F)[C@@H]1Cc2nn[nH]c2CN1 575434208 352202243 /nfs/dbraw/zinc/20/22/43/352202243.db2.gz SUNNMVSKRYVLOE-YFKPBYRVSA-N 0 0 192.144 0.381 10 0 ACAERN O=c1c(Cl)c[nH]c2n[nH]cc12 575436323 352202531 /nfs/dbraw/zinc/20/25/31/352202531.db2.gz RLLRNFNSVFHVFP-UHFFFAOYSA-N 0 0 169.571 0.856 10 0 ACAERN COc1ccc2c(c1Cl)=CC(=O)N=2 575440312 352204937 /nfs/dbraw/zinc/20/49/37/352204937.db2.gz IQQGKMQAUIIBNP-UHFFFAOYSA-N 0 0 195.605 0.289 10 0 ACAERN NC(=O)Cc1cc2cc[nH]c2cn1 575440336 352204945 /nfs/dbraw/zinc/20/49/45/352204945.db2.gz JXUXKFQFJXGUMM-UHFFFAOYSA-N 0 0 175.191 0.591 10 0 ACAERN COCCCCO 575447651 352206697 /nfs/dbraw/zinc/20/66/97/352206697.db2.gz CRWDWKCHFFNUPY-UHFFFAOYSA-N 0 0 103.141 0.567 10 0 ACAERN O=c1[nH]cnc2c1CCOCC2 575444713 352206776 /nfs/dbraw/zinc/20/67/76/352206776.db2.gz AKSDIEJHUIFYJD-LURJTMIESA-N 0 0 166.180 0.423 10 0 ACAERN COCCCO 575447676 352206852 /nfs/dbraw/zinc/20/68/52/352206852.db2.gz WVIHXBJJNUKVPM-UHFFFAOYSA-N 0 0 89.114 0.177 10 0 ACAERN O=C1C=[N+]([O-])c2ccccc21 575447505 352206874 /nfs/dbraw/zinc/20/68/74/352206874.db2.gz WCRUDXHUMNXIGN-UHFFFAOYSA-N 0 0 148.141 0.987 10 0 ACAERN O=c1[nH]cnc2c1CCOCC2 575444714 352206886 /nfs/dbraw/zinc/20/68/86/352206886.db2.gz AKSDIEJHUIFYJD-ZCFIWIBFSA-N 0 0 166.180 0.423 10 0 ACAERN [NH3+][C@H](Cc1cccc(F)c1)NO 575448931 352207313 /nfs/dbraw/zinc/20/73/13/352207313.db2.gz WEALPXLBCXWTCL-QMMMGPOBSA-N 0 0 170.187 0.632 10 0 ACAERN C1=[NH+]Cc2cc[nH]c2N1 575448949 352207336 /nfs/dbraw/zinc/20/73/36/352207336.db2.gz XJOCVVFKPGZCSX-YFKPBYRVSA-N 0 0 121.143 0.160 10 0 in-vitro ACAERN C1=[NH+]Cc2cc[nH]c2N1 575448946 352207495 /nfs/dbraw/zinc/20/74/95/352207495.db2.gz XJOCVVFKPGZCSX-RXMQYKEDSA-N 0 0 121.143 0.160 10 0 in-vitro ACAERN [NH3+][C@@H](Cc1cccc(F)c1)NO 575448930 352207507 /nfs/dbraw/zinc/20/75/07/352207507.db2.gz WEALPXLBCXWTCL-MRVPVSSYSA-N 0 0 170.187 0.632 10 0 ACAERN Cc1cc(N)n(-c2nccn2C)n1 575449381 352207846 /nfs/dbraw/zinc/20/78/46/352207846.db2.gz SEFOXECRCDBGRD-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN CN1C(=O)CN=C1Cl 575449511 352207848 /nfs/dbraw/zinc/20/78/48/352207848.db2.gz RTLSKWCDBXKNJS-UHFFFAOYSA-N 0 0 132.550 0.779 10 0 ACAERN CC(C)(C)n1nnc([C@@H]2CO2)n1 575449485 352207857 /nfs/dbraw/zinc/20/78/57/352207857.db2.gz OZUZEFIGGDJFBW-YFKPBYRVSA-N 0 0 168.200 0.499 10 0 ACAERN O=C1CC(=O)[C@H](c2nccs2)N1 575449521 352207873 /nfs/dbraw/zinc/20/78/73/352207873.db2.gz UIVDACYMGSMOEM-ZCFIWIBFSA-N 0 0 182.204 0.273 10 0 ACAERN CC(C)(C)n1nnc([C@H]2CO2)n1 575449484 352208085 /nfs/dbraw/zinc/20/80/85/352208085.db2.gz OZUZEFIGGDJFBW-RXMQYKEDSA-N 0 0 168.200 0.499 10 0 ACAERN CON(C)c1cc[nH]c(=O)c1N 575449418 352208127 /nfs/dbraw/zinc/20/81/27/352208127.db2.gz FUHNEWZCPAXFKZ-UHFFFAOYSA-N 0 0 169.184 0.367 10 0 ACAERN O=C1CC(=O)[C@@H](c2nccs2)N1 575449520 352208130 /nfs/dbraw/zinc/20/81/30/352208130.db2.gz UIVDACYMGSMOEM-LURJTMIESA-N 0 0 182.204 0.273 10 0 ACAERN CC(F)(F)CN1CNCC1=O 575449564 352208628 /nfs/dbraw/zinc/20/86/28/352208628.db2.gz YWMSWVRURQBIOY-UHFFFAOYSA-N 0 0 164.155 0.031 10 0 ACAERN Cc1cnccc1[C@@H]1CC(=O)NN1 575449820 352208847 /nfs/dbraw/zinc/20/88/47/352208847.db2.gz VUOISHUDQIXEPF-QMMMGPOBSA-N 0 0 177.207 0.456 10 0 ACAERN OC1CC(Nc2ccncc2F)C1 575449813 352208877 /nfs/dbraw/zinc/20/88/77/352208877.db2.gz VRKWXCPDSNCZHR-UHFFFAOYSA-N 0 0 182.198 0.578 10 0 ACAERN CCc1nnc([C@@]23COC[C@@H]2C3)[nH]1 575449795 352208915 /nfs/dbraw/zinc/20/89/15/352208915.db2.gz SCAIKIFNIQGXRL-RCOVLWMOSA-N 0 0 179.223 0.655 10 0 ACAERN CCc1nnc([C@]23COC[C@H]2C3)[nH]1 575449788 352209153 /nfs/dbraw/zinc/20/91/53/352209153.db2.gz SCAIKIFNIQGXRL-HZGVNTEJSA-N 0 0 179.223 0.655 10 0 ACAERN Cn1cncc1C(=O)c1cnsn1 575449836 352209198 /nfs/dbraw/zinc/20/91/98/352209198.db2.gz RCFLBBZFCHNNQN-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cc1cnccc1[C@H]1CC(=O)NN1 575449814 352209298 /nfs/dbraw/zinc/20/92/98/352209298.db2.gz VUOISHUDQIXEPF-MRVPVSSYSA-N 0 0 177.207 0.456 10 0 ACAERN CC1CN(Cc2nnsc2N)C1 575449773 352209322 /nfs/dbraw/zinc/20/93/22/352209322.db2.gz QITWCUGZEPPRTQ-UHFFFAOYSA-N 0 0 184.268 0.572 10 0 ACAERN C/C(=C1/CCOC1)[C@H]1C[NH2+]CCO1 575450471 352209493 /nfs/dbraw/zinc/20/94/93/352209493.db2.gz CYWPBIOYPVJKIE-AAXQSMANSA-N 0 0 183.251 0.712 10 0 ACAERN Cn1nnc(-c2nccnc2Cl)n1 575450438 352209496 /nfs/dbraw/zinc/20/94/96/352209496.db2.gz GGCOIVFXPJGACD-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN O[C@H](C[C@H]1CO1)[C@@H]1CCCO1 575450403 352209510 /nfs/dbraw/zinc/20/95/10/352209510.db2.gz UIKCJFWUNUXPSV-RNJXMRFFSA-N 0 0 158.197 0.315 10 0 ACAERN C/C(=C1/CCOC1)[C@@H]1C[NH2+]CCO1 575450472 352209631 /nfs/dbraw/zinc/20/96/31/352209631.db2.gz CYWPBIOYPVJKIE-DDXVTDLHSA-N 0 0 183.251 0.712 10 0 ACAERN O[C@H](C[C@H]1CO1)[C@H]1CCCO1 575450404 352209840 /nfs/dbraw/zinc/20/98/40/352209840.db2.gz UIKCJFWUNUXPSV-XLPZGREQSA-N 0 0 158.197 0.315 10 0 ACAERN CNNc1cc(Cl)nc2ncnn12 575450470 352209997 /nfs/dbraw/zinc/20/99/97/352209997.db2.gz APQAZMFTRUBMHK-UHFFFAOYSA-N 0 0 198.617 0.324 10 0 ACAERN O[C@H](C[C@@H]1CO1)[C@@H]1CCCO1 575450402 352210051 /nfs/dbraw/zinc/21/00/51/352210051.db2.gz UIKCJFWUNUXPSV-PRJMDXOYSA-N 0 0 158.197 0.315 10 0 ACAERN C/C(=C1\CCOC1)[C@H]1C[NH2+]CCO1 575450473 352210060 /nfs/dbraw/zinc/21/00/60/352210060.db2.gz CYWPBIOYPVJKIE-HSTULFTRSA-N 0 0 183.251 0.712 10 0 ACAERN O[C@H](C[C@@H]1CO1)[C@H]1CCCO1 575450401 352210067 /nfs/dbraw/zinc/21/00/67/352210067.db2.gz UIKCJFWUNUXPSV-BWZBUEFSSA-N 0 0 158.197 0.315 10 0 ACAERN Nc1c(F)ncnc1-n1cccn1 575450467 352210078 /nfs/dbraw/zinc/21/00/78/352210078.db2.gz WOBZMAYGHYIAJE-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN O=C1C[C@H](c2ccc(F)cn2)NN1 575450600 352210563 /nfs/dbraw/zinc/21/05/63/352210563.db2.gz HYUOESIPISQHDL-SSDOTTSWSA-N 0 0 181.170 0.286 10 0 ACAERN O=C1C[C@@H](c2ccc(F)cn2)NN1 575450601 352210606 /nfs/dbraw/zinc/21/06/06/352210606.db2.gz HYUOESIPISQHDL-ZETCQYMHSA-N 0 0 181.170 0.286 10 0 ACAERN F[C@H]1CCN(C[C@@H]2COCC[NH2+]2)C1 575450693 352210915 /nfs/dbraw/zinc/21/09/15/352210915.db2.gz WQKIEJFTCKTXLX-DTWKUNHWSA-N 0 0 188.246 0.019 10 0 ACAERN Cn1ccc([C@H]2CC(=O)CO2)n1 575450810 352210938 /nfs/dbraw/zinc/21/09/38/352210938.db2.gz QGHCOVWGEJATSO-MRVPVSSYSA-N 0 0 166.180 0.451 10 0 ACAERN CN1CCOC[C@H]1c1nc(N)cs1 575450660 352210962 /nfs/dbraw/zinc/21/09/62/352210962.db2.gz UFNZIVULBSGROH-LURJTMIESA-N 0 0 199.279 0.728 10 0 ACAERN CN1CCOC[C@@H]1c1nc(N)cs1 575450662 352210992 /nfs/dbraw/zinc/21/09/92/352210992.db2.gz UFNZIVULBSGROH-ZCFIWIBFSA-N 0 0 199.279 0.728 10 0 ACAERN F[C@H]1CCN(C[C@H]2COCC[NH2+]2)C1 575450695 352211003 /nfs/dbraw/zinc/21/10/03/352211003.db2.gz WQKIEJFTCKTXLX-IUCAKERBSA-N 0 0 188.246 0.019 10 0 ACAERN F[C@@H]1CCN(C[C@@H]2COCC[NH2+]2)C1 575450698 352211065 /nfs/dbraw/zinc/21/10/65/352211065.db2.gz WQKIEJFTCKTXLX-RKDXNWHRSA-N 0 0 188.246 0.019 10 0 ACAERN F[C@H]1CCN(C[C@@H]2C[NH2+]CCO2)C1 575450715 352211131 /nfs/dbraw/zinc/21/11/31/352211131.db2.gz YHACXLLVFJQMSY-IUCAKERBSA-N 0 0 188.246 0.019 10 0 ACAERN F[C@@H]1CCN(C[C@@H]2C[NH2+]CCO2)C1 575450712 352211158 /nfs/dbraw/zinc/21/11/58/352211158.db2.gz YHACXLLVFJQMSY-BDAKNGLRSA-N 0 0 188.246 0.019 10 0 ACAERN F[C@H]1CCN(C[C@H]2C[NH2+]CCO2)C1 575450713 352211183 /nfs/dbraw/zinc/21/11/83/352211183.db2.gz YHACXLLVFJQMSY-DTWKUNHWSA-N 0 0 188.246 0.019 10 0 ACAERN F[C@@H]1CCN(C[C@H]2COCC[NH2+]2)C1 575450685 352211225 /nfs/dbraw/zinc/21/12/25/352211225.db2.gz WQKIEJFTCKTXLX-BDAKNGLRSA-N 0 0 188.246 0.019 10 0 ACAERN F[C@@H]1CCN(C[C@H]2C[NH2+]CCO2)C1 575450716 352211265 /nfs/dbraw/zinc/21/12/65/352211265.db2.gz YHACXLLVFJQMSY-RKDXNWHRSA-N 0 0 188.246 0.019 10 0 ACAERN Cn1ccc([C@@H]2CC(=O)CO2)n1 575450814 352211276 /nfs/dbraw/zinc/21/12/76/352211276.db2.gz QGHCOVWGEJATSO-QMMMGPOBSA-N 0 0 166.180 0.451 10 0 ACAERN CN(N)c1cncc(Cl)n1 575450856 352211608 /nfs/dbraw/zinc/21/16/08/352211608.db2.gz ATQSCSNDCIWDHI-UHFFFAOYSA-N 0 0 158.592 0.440 10 0 ACAERN O=C1CSC[C@@H]1Cc1cnccn1 575450941 352211695 /nfs/dbraw/zinc/21/16/95/352211695.db2.gz MGMLZJJQPPOTRH-ZETCQYMHSA-N 0 0 194.259 0.951 10 0 ACAERN O=C([O-])[C@H]1C[C@H]([NH+]2CCOCC2)C1 575450870 352211805 /nfs/dbraw/zinc/21/18/05/352211805.db2.gz XRQRIJMPDUOXLD-ZKCHVHJHSA-N 0 0 185.223 0.182 10 0 ACAERN Cn1nncc1CNc1cnsc1 575450904 352211871 /nfs/dbraw/zinc/21/18/71/352211871.db2.gz GYVJAWXZWAKYSS-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN c1cc(Cc2nn[nH]n2)sn1 575450886 352211876 /nfs/dbraw/zinc/21/18/76/352211876.db2.gz DNBMDKAKHREHKQ-UHFFFAOYSA-N 0 0 167.197 0.247 10 0 ACAERN N[C@H](c1cnsc1)c1cccnn1 575450882 352211942 /nfs/dbraw/zinc/21/19/42/352211942.db2.gz CUQASYNUISZETR-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1nnnc1C(=O)c1ccoc1 575450847 352212006 /nfs/dbraw/zinc/21/20/06/352212006.db2.gz RUUMYVNHTXHWFT-UHFFFAOYSA-N 0 0 178.151 0.034 10 0 ACAERN N[C@@H](c1cnsc1)c1cccnn1 575450883 352212018 /nfs/dbraw/zinc/21/20/18/352212018.db2.gz CUQASYNUISZETR-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN O=C1CSC[C@H]1Cc1cnccn1 575450940 352212054 /nfs/dbraw/zinc/21/20/54/352212054.db2.gz MGMLZJJQPPOTRH-SSDOTTSWSA-N 0 0 194.259 0.951 10 0 ACAERN CC(C)[C@@H]1COC[C@@]12COC(=O)N2 575451062 352212497 /nfs/dbraw/zinc/21/24/97/352212497.db2.gz PCQXPBWRAGFSFD-IONNQARKSA-N 0 0 185.223 0.767 10 0 ACAERN CC(C)[C@H]1COC[C@@]12COC(=O)N2 575451064 352212504 /nfs/dbraw/zinc/21/25/04/352212504.db2.gz PCQXPBWRAGFSFD-VXNVDRBHSA-N 0 0 185.223 0.767 10 0 ACAERN CC(C)[C@@H]1COC[C@]12COC(=O)N2 575451060 352212627 /nfs/dbraw/zinc/21/26/27/352212627.db2.gz PCQXPBWRAGFSFD-CBAPKCEASA-N 0 0 185.223 0.767 10 0 ACAERN Cn1cc(NC2CCOCC2)nn1 575451145 352212719 /nfs/dbraw/zinc/21/27/19/352212719.db2.gz SGSVYXAIWILDQS-UHFFFAOYSA-N 0 0 182.227 0.406 10 0 ACAERN CC(C)[C@H]1COC[C@]12COC(=O)N2 575451056 352212732 /nfs/dbraw/zinc/21/27/32/352212732.db2.gz PCQXPBWRAGFSFD-APPZFPTMSA-N 0 0 185.223 0.767 10 0 ACAERN Cn1ncc(NN)c1Cl 575451157 352213208 /nfs/dbraw/zinc/21/32/08/352213208.db2.gz CLJRPJZADZALTN-UHFFFAOYSA-N 0 0 146.581 0.359 10 0 ACAERN N#CN[C@H]1CCC[C@H](O)C1 575451311 352213243 /nfs/dbraw/zinc/21/32/43/352213243.db2.gz YPQRWSWGJPFVFJ-BQBZGAKWSA-N 0 0 140.186 0.361 10 0 ACAERN N#CN[C@@H]1CCC[C@@H](O)C1 575451313 352213302 /nfs/dbraw/zinc/21/33/02/352213302.db2.gz YPQRWSWGJPFVFJ-RNFRBKRXSA-N 0 0 140.186 0.361 10 0 ACAERN N#CN[C@H]1CCC[C@@H](O)C1 575451312 352213371 /nfs/dbraw/zinc/21/33/71/352213371.db2.gz YPQRWSWGJPFVFJ-NKWVEPMBSA-N 0 0 140.186 0.361 10 0 ACAERN O=CNCC1SCCS1 575451323 352213416 /nfs/dbraw/zinc/21/34/16/352213416.db2.gz ARYDSCDWROMFQK-UHFFFAOYSA-N 0 0 163.267 0.539 10 0 ACAERN N#CN[C@@H]1CCC[C@H](O)C1 575451314 352213436 /nfs/dbraw/zinc/21/34/36/352213436.db2.gz YPQRWSWGJPFVFJ-RQJHMYQMSA-N 0 0 140.186 0.361 10 0 ACAERN Cn1nnc(-c2nccc(Cl)n2)n1 575451169 352213480 /nfs/dbraw/zinc/21/34/80/352213480.db2.gz FFTTWMKWSUYZRY-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN Cn1nc(Cl)c(=O)cc1F 575451282 352213522 /nfs/dbraw/zinc/21/35/22/352213522.db2.gz QVTQTQCEAPPBSA-UHFFFAOYSA-N 0 0 162.551 0.573 10 0 ACAERN Cn1cnc(-c2c(N)cnn2C)c1 575451388 352213926 /nfs/dbraw/zinc/21/39/26/352213926.db2.gz YNLCCIYGYFYTAZ-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN Cn1nnnc1[C@H]1CCCC1=O 575451462 352214040 /nfs/dbraw/zinc/21/40/40/352214040.db2.gz CGLXMICXNSQCNV-YFKPBYRVSA-N 0 0 166.184 0.047 10 0 ACAERN Cn1cc(-c2cccc(N)n2)nn1 575451352 352214055 /nfs/dbraw/zinc/21/40/55/352214055.db2.gz MIROZPNUZYTJGE-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cn1nnnc1[C@@H]1CCCC1=O 575451460 352214081 /nfs/dbraw/zinc/21/40/81/352214081.db2.gz CGLXMICXNSQCNV-RXMQYKEDSA-N 0 0 166.184 0.047 10 0 ACAERN Cn1nnnc1-c1cccc(O)c1 575451407 352214091 /nfs/dbraw/zinc/21/40/91/352214091.db2.gz FNNZRPYMWSFPFC-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN FC1(F)CCC[C@H]1N[C@H]1CNOC1 575451403 352214095 /nfs/dbraw/zinc/21/40/95/352214095.db2.gz DRKRXYALJZHNRP-NKWVEPMBSA-N 0 0 192.209 0.667 10 0 ACAERN FC1(F)CCC[C@H]1N[C@@H]1CNOC1 575451404 352214138 /nfs/dbraw/zinc/21/41/38/352214138.db2.gz DRKRXYALJZHNRP-RNFRBKRXSA-N 0 0 192.209 0.667 10 0 ACAERN FC1(F)CCC[C@@H]1N[C@@H]1CNOC1 575451405 352214144 /nfs/dbraw/zinc/21/41/44/352214144.db2.gz DRKRXYALJZHNRP-RQJHMYQMSA-N 0 0 192.209 0.667 10 0 ACAERN FC1(F)CCC[C@@H]1N[C@H]1CNOC1 575451402 352214228 /nfs/dbraw/zinc/21/42/28/352214228.db2.gz DRKRXYALJZHNRP-BQBZGAKWSA-N 0 0 192.209 0.667 10 0 ACAERN CC(F)(F)Cc1nn[nH]n1 575451509 352214602 /nfs/dbraw/zinc/21/46/02/352214602.db2.gz IMPKVDNNIPAJAJ-UHFFFAOYSA-N 0 0 148.116 0.397 10 0 ACAERN O=C1NCCC[C@@H]1n1cccn1 575451494 352214749 /nfs/dbraw/zinc/21/47/49/352214749.db2.gz GXCCLNHFGAKEMC-ZETCQYMHSA-N 0 0 165.196 0.334 10 0 ACAERN O=C1NCCC[C@@H]1n1ccnc1 575451562 352214796 /nfs/dbraw/zinc/21/47/96/352214796.db2.gz PICSTZXXJYKCFE-ZETCQYMHSA-N 0 0 165.196 0.334 10 0 ACAERN O=C1NCCC[C@H]1n1ccnc1 575451560 352214847 /nfs/dbraw/zinc/21/48/47/352214847.db2.gz PICSTZXXJYKCFE-SSDOTTSWSA-N 0 0 165.196 0.334 10 0 ACAERN O=C1NCCC[C@H]1n1cccn1 575451493 352214885 /nfs/dbraw/zinc/21/48/85/352214885.db2.gz GXCCLNHFGAKEMC-SSDOTTSWSA-N 0 0 165.196 0.334 10 0 ACAERN Cc1cn(Cc2csnn2)c(=O)[nH]1 575451590 352214930 /nfs/dbraw/zinc/21/49/30/352214930.db2.gz QZLKAHHRGAJMFM-UHFFFAOYSA-N 0 0 196.235 0.797 10 0 ACAERN O=C1COC2(CSC2)C1 575451773 352215317 /nfs/dbraw/zinc/21/53/17/352215317.db2.gz GIHHJEIUMKEFSO-UHFFFAOYSA-N 0 0 144.195 0.461 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nnc(C)[nH]1 575451708 352215413 /nfs/dbraw/zinc/21/54/13/352215413.db2.gz KGUNFBHPVMQDEV-NTSWFWBYSA-N 0 0 153.185 0.615 10 0 ACAERN CO[C@@]1(C)C[C@H]1NC#N 575451734 352215438 /nfs/dbraw/zinc/21/54/38/352215438.db2.gz CZIACJBPHQXVMZ-RITPCOANSA-N 0 0 126.159 0.234 10 0 ACAERN O=C1CCN([C@H]2C=CCC2)C(=O)C1 575451731 352215446 /nfs/dbraw/zinc/21/54/46/352215446.db2.gz MEQDYTSMCGAVIX-QMMMGPOBSA-N 0 0 179.219 0.897 10 0 ACAERN CO[C@H]1C[C@H]1c1nnc(C)[nH]1 575451711 352215452 /nfs/dbraw/zinc/21/54/52/352215452.db2.gz KGUNFBHPVMQDEV-RITPCOANSA-N 0 0 153.185 0.615 10 0 ACAERN CO[C@H]1C[C@@H]1c1nnc(C)[nH]1 575451712 352215477 /nfs/dbraw/zinc/21/54/77/352215477.db2.gz KGUNFBHPVMQDEV-WDSKDSINSA-N 0 0 153.185 0.615 10 0 ACAERN Fc1nccn2cnnc12 575451687 352215513 /nfs/dbraw/zinc/21/55/13/352215513.db2.gz HAYAZZFGFHSBKI-UHFFFAOYSA-N 0 0 138.105 0.263 10 0 ACAERN CO[C@@H]1C[C@H]1c1nnc(C)[nH]1 575451710 352215555 /nfs/dbraw/zinc/21/55/55/352215555.db2.gz KGUNFBHPVMQDEV-PHDIDXHHSA-N 0 0 153.185 0.615 10 0 ACAERN O=C1CCN([C@@H]2C=CCC2)C(=O)C1 575451726 352215560 /nfs/dbraw/zinc/21/55/60/352215560.db2.gz MEQDYTSMCGAVIX-MRVPVSSYSA-N 0 0 179.219 0.897 10 0 ACAERN C[C@@H](NN)c1cnc(Cl)n1C 575451915 352216004 /nfs/dbraw/zinc/21/60/04/352216004.db2.gz WUOIVPSZRNNAFN-SCSAIBSYSA-N 0 0 174.635 0.598 10 0 ACAERN O[C@@H]1CN=C(SC(F)F)NC1 575451903 352216059 /nfs/dbraw/zinc/21/60/59/352216059.db2.gz UQVBCEDRPNWIMQ-UHFFFAOYSA-N 0 0 182.195 0.262 10 0 ACAERN O=C(c1cncs1)[C@@H]1COCCN1 575451869 352216200 /nfs/dbraw/zinc/21/62/00/352216200.db2.gz QHWNNKZXIVRMKA-LURJTMIESA-N 0 0 198.247 0.314 10 0 ACAERN Cn1cnc(Cl)c1C(N)=O 575451921 352216289 /nfs/dbraw/zinc/21/62/89/352216289.db2.gz CDBIYQZTHDIAOZ-UHFFFAOYSA-N 0 0 159.576 0.172 10 0 ACAERN O=C(c1cncs1)[C@H]1COCCN1 575451870 352216303 /nfs/dbraw/zinc/21/63/03/352216303.db2.gz QHWNNKZXIVRMKA-ZCFIWIBFSA-N 0 0 198.247 0.314 10 0 ACAERN C[C@H](NN)c1cnc(Cl)n1C 575451914 352216459 /nfs/dbraw/zinc/21/64/59/352216459.db2.gz WUOIVPSZRNNAFN-BYPYZUCNSA-N 0 0 174.635 0.598 10 0 ACAERN CC(C)(C)CN1CC(=O)NC1=N 575451868 352216485 /nfs/dbraw/zinc/21/64/85/352216485.db2.gz QCFQWPQCIGSNRX-UHFFFAOYSA-N 0 0 169.228 0.399 10 0 ACAERN O=C1NCCCN1CC1CSC1 575452065 352216785 /nfs/dbraw/zinc/21/67/85/352216785.db2.gz CMYYPDHTTGSXLY-UHFFFAOYSA-N 0 0 186.280 0.765 10 0 ACAERN Cc1nc(-c2nn[nH]n2)[nH]c1C 575452177 352216975 /nfs/dbraw/zinc/21/69/75/352216975.db2.gz SKVKQHTZDXFCEP-UHFFFAOYSA-N 0 0 164.172 0.207 10 0 ACAERN Cc1cn(C[C@H](C)O)c(=O)[nH]1 575452202 352217034 /nfs/dbraw/zinc/21/70/34/352217034.db2.gz KKGHEVHOPKLPGY-LURJTMIESA-N 0 0 156.185 0.278 10 0 ACAERN CC(=O)[C@H]1CNCC1(F)F 575452237 352217056 /nfs/dbraw/zinc/21/70/56/352217056.db2.gz NLHVZQIESRPHAV-RXMQYKEDSA-N 0 0 149.140 0.430 10 0 ACAERN Cn1ncc(N2CCC(=O)C2)c1Cl 575452088 352217109 /nfs/dbraw/zinc/21/71/09/352217109.db2.gz DOBALSMKSBEYEW-UHFFFAOYSA-N 0 0 199.641 0.853 10 0 ACAERN CC1CN(c2cnc(N)cn2)C1 575452012 352217204 /nfs/dbraw/zinc/21/72/04/352217204.db2.gz AWVTXEXOIVQPTG-UHFFFAOYSA-N 0 0 164.212 0.515 10 0 ACAERN Cc1c[nH]c(N2CC3(COC3)C2)n1 575452368 352217772 /nfs/dbraw/zinc/21/77/72/352217772.db2.gz YRSSSPFSSOUCQL-UHFFFAOYSA-N 0 0 179.223 0.555 10 0 ACAERN Cc1cc([C@@H]2CC(=O)NN2)sn1 575453058 352217827 /nfs/dbraw/zinc/21/78/27/352217827.db2.gz IFTPMADUERFENC-YFKPBYRVSA-N 0 0 183.236 0.517 10 0 ACAERN Cn1nnnc1-c1c[nH]c(=S)cn1 575453067 352217874 /nfs/dbraw/zinc/21/78/74/352217874.db2.gz JDDNKHSTERCSOT-UHFFFAOYSA-N 0 0 194.223 0.330 10 0 ACAERN Cc1cc([C@H]2CC(=O)NN2)sn1 575453057 352217913 /nfs/dbraw/zinc/21/79/13/352217913.db2.gz IFTPMADUERFENC-RXMQYKEDSA-N 0 0 183.236 0.517 10 0 ACAERN CC(=O)[C@@H]1CNCC1(F)F 575452241 352218220 /nfs/dbraw/zinc/21/82/20/352218220.db2.gz NLHVZQIESRPHAV-YFKPBYRVSA-N 0 0 149.140 0.430 10 0 ACAERN CC(C)(F)CCNC=O 575453213 352218514 /nfs/dbraw/zinc/21/85/14/352218514.db2.gz BRTNTSSUXGZCKX-UHFFFAOYSA-N 0 0 133.166 0.871 10 0 ACAERN Cn1ccnc1N1CCC(N)=[NH+]1 575453128 352218523 /nfs/dbraw/zinc/21/85/23/352218523.db2.gz BJWZDSAPMPOZEM-UHFFFAOYSA-N 0 0 165.200 0.112 10 0 ACAERN O=C1CC(=O)[C@H]([C@@H]2CCCSC2)N1 575453197 352218541 /nfs/dbraw/zinc/21/85/41/352218541.db2.gz HHAVCYVOEWQEIL-MUWHJKNJSA-N 0 0 199.275 0.587 10 0 ACAERN CC(=O)Cn1cc(C)[nH]c1=O 575453167 352218610 /nfs/dbraw/zinc/21/86/10/352218610.db2.gz HEJOIKBEDDSZIM-UHFFFAOYSA-N 0 0 154.169 0.486 10 0 ACAERN Cc1c(F)ncnc1OC1COC1 575453210 352218625 /nfs/dbraw/zinc/21/86/25/352218625.db2.gz JAGOEOREHNBYJH-UHFFFAOYSA-N 0 0 184.170 0.702 10 0 ACAERN OC1(c2c(F)cncc2F)C[NH2+]C1 575453119 352218630 /nfs/dbraw/zinc/21/86/30/352218630.db2.gz CDVQODSQHBDDDK-UHFFFAOYSA-N 0 0 186.161 0.151 10 0 ACAERN O=C1CO[C@H](c2csnn2)C1 575453102 352218637 /nfs/dbraw/zinc/21/86/37/352218637.db2.gz VOMGJROMWMXIAG-LURJTMIESA-N 0 0 170.193 0.569 10 0 ACAERN O=C1CC(=O)[C@@H]([C@@H]2CCCSC2)N1 575453187 352218723 /nfs/dbraw/zinc/21/87/23/352218723.db2.gz HHAVCYVOEWQEIL-HZGVNTEJSA-N 0 0 199.275 0.587 10 0 ACAERN O=C1CO[C@@H](c2csnn2)C1 575453113 352218727 /nfs/dbraw/zinc/21/87/27/352218727.db2.gz VOMGJROMWMXIAG-ZCFIWIBFSA-N 0 0 170.193 0.569 10 0 ACAERN O=C1CC(=O)[C@@H]([C@H]2CCCSC2)N1 575453195 352218792 /nfs/dbraw/zinc/21/87/92/352218792.db2.gz HHAVCYVOEWQEIL-IMTBSYHQSA-N 0 0 199.275 0.587 10 0 ACAERN Cn1nnc(-c2nc(C=O)cs2)n1 575453183 352218927 /nfs/dbraw/zinc/21/89/27/352218927.db2.gz BBRBNMFUYUGMOY-UHFFFAOYSA-N 0 0 195.207 0.146 10 0 ACAERN O=C1CC(=O)[C@H]([C@H]2CCCSC2)N1 575453199 352218969 /nfs/dbraw/zinc/21/89/69/352218969.db2.gz HHAVCYVOEWQEIL-RCOVLWMOSA-N 0 0 199.275 0.587 10 0 ACAERN Cn1cc(Nc2ncc(N)s2)nn1 575453280 352219575 /nfs/dbraw/zinc/21/95/75/352219575.db2.gz AYWVLEWAVCKYNS-UHFFFAOYSA-N 0 0 196.239 0.597 10 0 ACAERN O=C1C[C@H]([C@H]2CC=CCC2)NN1 575453462 352220374 /nfs/dbraw/zinc/22/03/74/352220374.db2.gz DBHAYFMETNLKIT-JGVFFNPUSA-N 0 0 166.224 0.736 10 0 ACAERN Cn1cncc1C[C@H]1COCC1=O 575453357 352219315 /nfs/dbraw/zinc/21/93/15/352219315.db2.gz CHOJYHPAMFWSLB-ZETCQYMHSA-N 0 0 180.207 0.178 10 0 ACAERN Cn1cc(C(=O)NC2CC2)[nH]c1=O 575453302 352219395 /nfs/dbraw/zinc/21/93/95/352219395.db2.gz CIPIYKOVQVYNSU-UHFFFAOYSA-N 0 0 181.195 0.018 10 0 ACAERN NNCc1cnc(C2CC2)s1 575453269 352219619 /nfs/dbraw/zinc/21/96/19/352219619.db2.gz IPOZADXXWOMZER-UHFFFAOYSA-N 0 0 169.253 0.984 10 0 ACAERN Cn1cncc1C[C@@H]1COCC1=O 575453356 352219665 /nfs/dbraw/zinc/21/96/65/352219665.db2.gz CHOJYHPAMFWSLB-SSDOTTSWSA-N 0 0 180.207 0.178 10 0 ACAERN O=CNCCC1SCCS1 575453337 352219812 /nfs/dbraw/zinc/21/98/12/352219812.db2.gz YYHLUQHZDAFVIK-UHFFFAOYSA-N 0 0 177.294 0.929 10 0 ACAERN Cc1nnccc1-c1n[nH]c(=S)[nH]1 575453361 352219846 /nfs/dbraw/zinc/21/98/46/352219846.db2.gz HJBLLQGXASPCJI-UHFFFAOYSA-N 0 0 193.235 0.859 10 0 ACAERN Nc1cn(CC2CC=CC2)nn1 575453277 352219881 /nfs/dbraw/zinc/21/98/81/352219881.db2.gz AKZQKVABXQOUIZ-UHFFFAOYSA-N 0 0 164.212 0.827 10 0 ACAERN NC1=N[C@H](CC(F)(F)F)CO1 575453395 352219939 /nfs/dbraw/zinc/21/99/39/352219939.db2.gz MKHLQBISNTYIKL-GSVOUGTGSA-N 0 0 168.118 0.862 10 0 ACAERN O=C1C[C@H]([C@@H]2CC=CCC2)NN1 575453455 352220239 /nfs/dbraw/zinc/22/02/39/352220239.db2.gz DBHAYFMETNLKIT-HTQZYQBOSA-N 0 0 166.224 0.736 10 0 ACAERN Cn1cc(-c2ccnc(Cl)n2)nn1 575453415 352220364 /nfs/dbraw/zinc/22/03/64/352220364.db2.gz MMMPPNGHJPJRQD-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)Nc1cn[nH]c1 575453459 352220453 /nfs/dbraw/zinc/22/04/53/352220453.db2.gz NHTXXLQROBBFTD-RNFRBKRXSA-N 0 0 181.195 0.383 10 0 ACAERN O=C1C[C@@H]([C@@H]2CC=CCC2)NN1 575453464 352220482 /nfs/dbraw/zinc/22/04/82/352220482.db2.gz DBHAYFMETNLKIT-SFYZADRCSA-N 0 0 166.224 0.736 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)Nc1cn[nH]c1 575453444 352220505 /nfs/dbraw/zinc/22/05/05/352220505.db2.gz NHTXXLQROBBFTD-NKWVEPMBSA-N 0 0 181.195 0.383 10 0 ACAERN O=C1C[C@@H]([C@H]2CC=CCC2)NN1 575453465 352220536 /nfs/dbraw/zinc/22/05/36/352220536.db2.gz DBHAYFMETNLKIT-YUMQZZPRSA-N 0 0 166.224 0.736 10 0 ACAERN O=C1CCN(CC2CSC2)C1=O 575453492 352220582 /nfs/dbraw/zinc/22/05/82/352220582.db2.gz DOCJFVFOBAEVOB-UHFFFAOYSA-N 0 0 185.248 0.151 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)Nc1cn[nH]c1 575453461 352220599 /nfs/dbraw/zinc/22/05/99/352220599.db2.gz NHTXXLQROBBFTD-RQJHMYQMSA-N 0 0 181.195 0.383 10 0 ACAERN NC1=N[C@@H](CC(F)(F)F)CO1 575453414 352220663 /nfs/dbraw/zinc/22/06/63/352220663.db2.gz MKHLQBISNTYIKL-VKHMYHEASA-N 0 0 168.118 0.862 10 0 ACAERN CO[C@H]1C[C@@H]1C(=O)Nc1cn[nH]c1 575453438 352220684 /nfs/dbraw/zinc/22/06/84/352220684.db2.gz NHTXXLQROBBFTD-BQBZGAKWSA-N 0 0 181.195 0.383 10 0 ACAERN Cn1ccc(Cc2n[nH]c(=S)[nH]2)n1 575453662 352221086 /nfs/dbraw/zinc/22/10/86/352221086.db2.gz KRAQOKWJRKPDBB-UHFFFAOYSA-N 0 0 195.251 0.418 10 0 ACAERN C/C=C/[C@@H](NN)c1csnn1 575453652 352221131 /nfs/dbraw/zinc/22/11/31/352221131.db2.gz CNBFOEJJCCVIEL-WVSAJJKCSA-N 0 0 170.241 0.619 10 0 ACAERN C[C@H](O)C(=O)Cc1ccns1 575453585 352221216 /nfs/dbraw/zinc/22/12/16/352221216.db2.gz RDKMLLMULWWJKI-YFKPBYRVSA-N 0 0 171.221 0.636 10 0 ACAERN C/C=C/[C@H](NN)c1csnn1 575453647 352221220 /nfs/dbraw/zinc/22/12/20/352221220.db2.gz CNBFOEJJCCVIEL-HRJJCQLASA-N 0 0 170.241 0.619 10 0 ACAERN C[C@@H](O)C(=O)Cc1ccns1 575453565 352221257 /nfs/dbraw/zinc/22/12/57/352221257.db2.gz RDKMLLMULWWJKI-RXMQYKEDSA-N 0 0 171.221 0.636 10 0 ACAERN COc1c(Cl)ncnc1N(C)N 575453685 352221407 /nfs/dbraw/zinc/22/14/07/352221407.db2.gz KOWFONUPMLGZAC-UHFFFAOYSA-N 0 0 188.618 0.449 10 0 ACAERN Cc1cn(Cc2cn[nH]c2)c(=O)[nH]1 575453696 352221305 /nfs/dbraw/zinc/22/13/05/352221305.db2.gz LETAYUCYQPMAQX-UHFFFAOYSA-N 0 0 178.195 0.669 10 0 ACAERN Cn1nnnc1-c1ccnc(Cl)n1 575453804 352221908 /nfs/dbraw/zinc/22/19/08/352221908.db2.gz HGCSUKQHAZPDBO-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN CN(C)c1nc(CNN)cs1 575453722 352221820 /nfs/dbraw/zinc/22/18/20/352221820.db2.gz IRKZECFDTXDTGN-UHFFFAOYSA-N 0 0 172.257 0.172 10 0 ACAERN CC(=O)c1nnn(C(C)(C)C)n1 575453782 352221842 /nfs/dbraw/zinc/22/18/42/352221842.db2.gz UBYSEIYTAKGMGI-UHFFFAOYSA-N 0 0 168.200 0.631 10 0 ACAERN NS(=O)(=O)c1nccnc1C1CC1 575453823 352221916 /nfs/dbraw/zinc/22/19/16/352221916.db2.gz JLJNOWVTGHNSSU-UHFFFAOYSA-N 0 0 199.235 0.001 10 0 ACAERN O=C1N=NC(c2ccns2)O1 575453809 352221941 /nfs/dbraw/zinc/22/19/41/352221941.db2.gz FSJZMJXYFAPDKD-UHFFFAOYSA-N 0 0 169.165 0.899 10 0 ACAERN OC1CC(Nc2cncc(F)n2)C1 575453894 352222708 /nfs/dbraw/zinc/22/27/08/352222708.db2.gz HCYBHSKXEAHDQB-UHFFFAOYSA-N 0 0 183.186 0.551 10 0 ACAERN O[C@@H](c1ccoc1)[C@H]1C[NH2+]CCO1 575453987 352222732 /nfs/dbraw/zinc/22/27/32/352222732.db2.gz LONTUMBKSKYYBV-BDAKNGLRSA-N 0 0 183.207 0.301 10 0 ACAERN C1=CCN(Cc2cn[nH]c2)NC1 575454001 352222872 /nfs/dbraw/zinc/22/28/72/352222872.db2.gz MNRMTABSCJUHSD-UHFFFAOYSA-N 0 0 164.212 0.286 10 0 ACAERN O[C@H](c1ccoc1)[C@H]1C[NH2+]CCO1 575454003 352222912 /nfs/dbraw/zinc/22/29/12/352222912.db2.gz LONTUMBKSKYYBV-RKDXNWHRSA-N 0 0 183.207 0.301 10 0 ACAERN O[C@H](c1ccoc1)[C@@H]1C[NH2+]CCO1 575453994 352222921 /nfs/dbraw/zinc/22/29/21/352222921.db2.gz LONTUMBKSKYYBV-DTWKUNHWSA-N 0 0 183.207 0.301 10 0 ACAERN O[C@@H](c1ccoc1)[C@@H]1C[NH2+]CCO1 575454000 352222951 /nfs/dbraw/zinc/22/29/51/352222951.db2.gz LONTUMBKSKYYBV-IUCAKERBSA-N 0 0 183.207 0.301 10 0 ACAERN C[C@H]1C(=O)NN[C@H]1c1cncs1 575454133 352223285 /nfs/dbraw/zinc/22/32/85/352223285.db2.gz MHWAATWQQVWLQJ-INEUFUBQSA-N 0 0 183.236 0.455 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1c1cncs1 575454163 352223300 /nfs/dbraw/zinc/22/33/00/352223300.db2.gz MHWAATWQQVWLQJ-UJURSFKZSA-N 0 0 183.236 0.455 10 0 ACAERN C[C@H]1C(=O)NN[C@@H]1c1cncs1 575454166 352223324 /nfs/dbraw/zinc/22/33/24/352223324.db2.gz MHWAATWQQVWLQJ-XINAWCOVSA-N 0 0 183.236 0.455 10 0 ACAERN C[C@@H]1C(=O)NN[C@@H]1c1cncs1 575454148 352223326 /nfs/dbraw/zinc/22/33/26/352223326.db2.gz MHWAATWQQVWLQJ-NJGYIYPDSA-N 0 0 183.236 0.455 10 0 ACAERN C[N@@H+]1CC[C@@H](c2nc(Cl)n[nH]2)C1 575454198 352223340 /nfs/dbraw/zinc/22/33/40/352223340.db2.gz RIFHPCCSGFRGNI-RXMQYKEDSA-N 0 0 186.646 0.877 10 0 ACAERN F[C@@H]1CC[N@H+](CC[C@@H]2CO2)C1 575454194 352223394 /nfs/dbraw/zinc/22/33/94/352223394.db2.gz GKHGSCJQMFZJJZ-HTQZYQBOSA-N 0 0 159.204 0.819 10 0 ACAERN N[C@@H](c1ccncn1)c1cncs1 575454187 352223411 /nfs/dbraw/zinc/22/34/11/352223411.db2.gz GEYGZOYRMJMPMA-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN NN1C(=S)N=NC1c1ccns1 575454100 352223591 /nfs/dbraw/zinc/22/35/91/352223591.db2.gz XTJSCCHHMMSHTG-UHFFFAOYSA-N 0 0 199.264 0.404 10 0 ACAERN N[C@H](c1ccncn1)c1cncs1 575454186 352223614 /nfs/dbraw/zinc/22/36/14/352223614.db2.gz GEYGZOYRMJMPMA-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN CO[C@H]1C[C@@H]1C(=O)Nc1ncc[nH]1 575454304 352224019 /nfs/dbraw/zinc/22/40/19/352224019.db2.gz OJSNVYZRKCUUGJ-WDSKDSINSA-N 0 0 181.195 0.383 10 0 ACAERN CO[C@H]1C[C@H]1c1cc(N)on1 575454272 352224056 /nfs/dbraw/zinc/22/40/56/352224056.db2.gz NIZSOHDXXYMZTA-NJGYIYPDSA-N 0 0 154.169 0.759 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)Nc1ncc[nH]1 575454302 352224068 /nfs/dbraw/zinc/22/40/68/352224068.db2.gz OJSNVYZRKCUUGJ-RITPCOANSA-N 0 0 181.195 0.383 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)Nc1ncc[nH]1 575454301 352224100 /nfs/dbraw/zinc/22/41/00/352224100.db2.gz OJSNVYZRKCUUGJ-PHDIDXHHSA-N 0 0 181.195 0.383 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)Nc1ncc[nH]1 575454299 352224134 /nfs/dbraw/zinc/22/41/34/352224134.db2.gz OJSNVYZRKCUUGJ-NTSWFWBYSA-N 0 0 181.195 0.383 10 0 ACAERN CO[C@H]1C[C@@H]1c1cc(N)on1 575454276 352224170 /nfs/dbraw/zinc/22/41/70/352224170.db2.gz NIZSOHDXXYMZTA-XINAWCOVSA-N 0 0 154.169 0.759 10 0 ACAERN CO[C@@H]1C[C@H]1c1cc(N)on1 575454274 352224235 /nfs/dbraw/zinc/22/42/35/352224235.db2.gz NIZSOHDXXYMZTA-UJURSFKZSA-N 0 0 154.169 0.759 10 0 ACAERN CO[C@@H]1C[C@@H]1c1cc(N)on1 575454221 352224258 /nfs/dbraw/zinc/22/42/58/352224258.db2.gz NIZSOHDXXYMZTA-INEUFUBQSA-N 0 0 154.169 0.759 10 0 ACAERN Fc1ccnc(Cn2cncn2)n1 575454428 352224637 /nfs/dbraw/zinc/22/46/37/352224637.db2.gz VIOFOHFZPLLMRU-UHFFFAOYSA-N 0 0 179.158 0.256 10 0 ACAERN OCc1cccc(-c2cn[nH]n2)c1 575454569 352224687 /nfs/dbraw/zinc/22/46/87/352224687.db2.gz QCIIVLMEASZSKE-UHFFFAOYSA-N 0 0 175.191 0.964 10 0 ACAERN CC1CN(Cc2cnc(N)cn2)C1 575454482 352224731 /nfs/dbraw/zinc/22/47/31/352224731.db2.gz JJJKBPIBFVYHHU-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN Fc1nccn2nccc12 575454574 352224758 /nfs/dbraw/zinc/22/47/58/352224758.db2.gz MASGIDAPFQDRRM-UHFFFAOYSA-N 0 0 137.117 0.868 10 0 ACAERN c1cn(Cc2cc[nH]n2)cn1 575454393 352224783 /nfs/dbraw/zinc/22/47/83/352224783.db2.gz XELUDXPHFXSFDS-UHFFFAOYSA-N 0 0 148.169 0.655 10 0 ACAERN CNNc1ncnc(Cl)c1OC 575454435 352224787 /nfs/dbraw/zinc/22/47/87/352224787.db2.gz OZBFGDGDFSBYAN-UHFFFAOYSA-N 0 0 188.618 0.685 10 0 ACAERN Cn1ncc(-n2cc[nH]c2=O)c1Cl 575454596 352225370 /nfs/dbraw/zinc/22/53/70/352225370.db2.gz VCUOCFMBZJAVQC-UHFFFAOYSA-N 0 0 198.613 0.965 10 0 ACAERN Cn1ncc(C2CC2)c1NN 575454611 352225326 /nfs/dbraw/zinc/22/53/26/352225326.db2.gz VNFYUELZPYHCMN-UHFFFAOYSA-N 0 0 152.201 0.583 10 0 ACAERN Cn1cnnc1-c1cc(N)ccn1 575454635 352225402 /nfs/dbraw/zinc/22/54/02/352225402.db2.gz ZTLMCSVTKKHUGF-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CN(C)c1nc(F)nc(Cl)n1 575454769 352225423 /nfs/dbraw/zinc/22/54/23/352225423.db2.gz VTTCEBXMNZJTFJ-UHFFFAOYSA-N 0 0 176.582 0.730 10 0 ACAERN COC(=O)[C@@H]1C(=O)COC12CCC2 575454666 352225444 /nfs/dbraw/zinc/22/54/44/352225444.db2.gz OZQKVECJSFQSMU-ZETCQYMHSA-N 0 0 184.191 0.298 10 0 ACAERN Cc1nnc(F)nc1C 575454594 352225454 /nfs/dbraw/zinc/22/54/54/352225454.db2.gz SFVLLXDTXKUKPA-UHFFFAOYSA-N 0 0 127.122 0.628 10 0 ACAERN COC(=O)[C@H]1C(=O)COC12CCC2 575454661 352225456 /nfs/dbraw/zinc/22/54/56/352225456.db2.gz OZQKVECJSFQSMU-SSDOTTSWSA-N 0 0 184.191 0.298 10 0 ACAERN Nc1ccc(O)c(F)c1N 575454722 352225465 /nfs/dbraw/zinc/22/54/65/352225465.db2.gz XIVBRSNJDSPCCB-UHFFFAOYSA-N 0 0 142.133 0.696 10 0 ACAERN O=S1(=O)CCC(C[C@@H]2CO2)CC1 575454639 352225466 /nfs/dbraw/zinc/22/54/66/352225466.db2.gz UVQXTQDLDNIROX-MRVPVSSYSA-N 0 0 190.264 0.600 10 0 ACAERN Cc1c[nH]c(CN(C)C=O)n1 575454631 352225529 /nfs/dbraw/zinc/22/55/29/352225529.db2.gz VFACOMISXPXGFY-UHFFFAOYSA-N 0 0 153.185 0.306 10 0 ACAERN O=S1(=O)CCC(C[C@H]2CO2)CC1 575454675 352225634 /nfs/dbraw/zinc/22/56/34/352225634.db2.gz UVQXTQDLDNIROX-QMMMGPOBSA-N 0 0 190.264 0.600 10 0 ACAERN Clc1nccc(Cn2ccnn2)n1 575455431 352226068 /nfs/dbraw/zinc/22/60/68/352226068.db2.gz CPWMGSWXQSIBNO-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN Cn1cnnc1-c1ccc(Cl)nn1 575454851 352226213 /nfs/dbraw/zinc/22/62/13/352226213.db2.gz YVRKFRJHODIHMN-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN FC1(F)CNC[C@H]1c1ncno1 575455514 352226241 /nfs/dbraw/zinc/22/62/41/352226241.db2.gz IKZRLOWKCXCTFI-BYPYZUCNSA-N 0 0 175.138 0.392 10 0 ACAERN Nc1nc(-c2ccns2)n[nH]1 575454844 352226351 /nfs/dbraw/zinc/22/63/51/352226351.db2.gz ZAEITKZNLKIHMF-UHFFFAOYSA-N 0 0 167.197 0.341 10 0 ACAERN CC(=C(N)N)C1CC1 575454832 352226390 /nfs/dbraw/zinc/22/63/90/352226390.db2.gz ZOPAPWWLWFOTOD-UHFFFAOYSA-N 0 0 112.176 0.545 10 0 ACAERN FC1(F)CNC[C@@H]1c1ncno1 575455516 352226392 /nfs/dbraw/zinc/22/63/92/352226392.db2.gz IKZRLOWKCXCTFI-SCSAIBSYSA-N 0 0 175.138 0.392 10 0 ACAERN Cn1ncc(N)c1-c1cncnc1 575454854 352226400 /nfs/dbraw/zinc/22/64/00/352226400.db2.gz YWHBGEFXIQCZGW-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN COc1c(C)ncnc1F 575455498 352226407 /nfs/dbraw/zinc/22/64/07/352226407.db2.gz GOCSEYGHVGIGLB-UHFFFAOYSA-N 0 0 142.133 0.933 10 0 ACAERN CC(C)[C@@H]1COC[C@@]12COC(N)=N2 575455561 352226752 /nfs/dbraw/zinc/22/67/52/352226752.db2.gz REZUEVNGKBJUKB-IONNQARKSA-N 0 0 184.239 0.582 10 0 ACAERN CC(C)[C@@H]1COC[C@]12COC(N)=N2 575455560 352226792 /nfs/dbraw/zinc/22/67/92/352226792.db2.gz REZUEVNGKBJUKB-CBAPKCEASA-N 0 0 184.239 0.582 10 0 ACAERN Cn1cncc1[C@H](O)c1cn[nH]c1 575455685 352226903 /nfs/dbraw/zinc/22/69/03/352226903.db2.gz RQZZEEDLYUEXIT-MRVPVSSYSA-N 0 0 178.195 0.225 10 0 ACAERN CC(C)[C@H]1COC[C@@]12COC(N)=N2 575455562 352226976 /nfs/dbraw/zinc/22/69/76/352226976.db2.gz REZUEVNGKBJUKB-VXNVDRBHSA-N 0 0 184.239 0.582 10 0 ACAERN CC(C)[C@H]1COC[C@]12COC(N)=N2 575455559 352227020 /nfs/dbraw/zinc/22/70/20/352227020.db2.gz REZUEVNGKBJUKB-APPZFPTMSA-N 0 0 184.239 0.582 10 0 ACAERN O=C1CC(=O)[C@H](c2cncs2)N1 575455735 352227073 /nfs/dbraw/zinc/22/70/73/352227073.db2.gz UZJNPARVALVFAX-SSDOTTSWSA-N 0 0 182.204 0.273 10 0 ACAERN COc1cc(C2(N)COC2)sn1 575455670 352227113 /nfs/dbraw/zinc/22/71/13/352227113.db2.gz XRCBOLGJBKBUSU-UHFFFAOYSA-N 0 0 186.236 0.336 10 0 ACAERN Cn1cncc1[C@@H](O)c1cn[nH]c1 575455686 352227201 /nfs/dbraw/zinc/22/72/01/352227201.db2.gz RQZZEEDLYUEXIT-QMMMGPOBSA-N 0 0 178.195 0.225 10 0 ACAERN O=c1[nH]ccnc1-c1cnccn1 575455836 352227389 /nfs/dbraw/zinc/22/73/89/352227389.db2.gz LCYGFADULGIEFM-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN NS(=O)(=O)c1cnc(C2CC2)o1 575455900 352227408 /nfs/dbraw/zinc/22/74/08/352227408.db2.gz HIOBPHHKOSKDFK-UHFFFAOYSA-N 0 0 188.208 0.199 10 0 ACAERN O=C(c1ccc[nH]1)N1CC=CCN1 575455809 352227412 /nfs/dbraw/zinc/22/74/12/352227412.db2.gz ASPMVHSTBIOCJT-UHFFFAOYSA-N 0 0 177.207 0.531 10 0 ACAERN O=C(Nc1nccnn1)NC1CC1 575455808 352227430 /nfs/dbraw/zinc/22/74/30/352227430.db2.gz ABFCGJRLGXOPIQ-UHFFFAOYSA-N 0 0 179.183 0.156 10 0 ACAERN O[C@H]1CCN(c2ccnc(F)n2)C1 575455845 352227433 /nfs/dbraw/zinc/22/74/33/352227433.db2.gz NJAJXVJCTPZZCV-LURJTMIESA-N 0 0 183.186 0.187 10 0 ACAERN Cn1ccc(NC2CSC2)cc1=O 575455924 352227483 /nfs/dbraw/zinc/22/74/83/352227483.db2.gz NNQQJPHGASQLQW-UHFFFAOYSA-N 0 0 196.275 0.913 10 0 ACAERN O[C@@H]1CCN(c2ccnc(F)n2)C1 575455846 352227583 /nfs/dbraw/zinc/22/75/83/352227583.db2.gz NJAJXVJCTPZZCV-ZCFIWIBFSA-N 0 0 183.186 0.187 10 0 ACAERN CCC(F)(F)CNC(N)=O 575455747 352227603 /nfs/dbraw/zinc/22/76/03/352227603.db2.gz VJUQDQQIOJZVLB-UHFFFAOYSA-N 0 0 152.144 0.700 10 0 ACAERN O[C@@H](C[C@@H]1CO1)c1cn[nH]c1 575455868 352227625 /nfs/dbraw/zinc/22/76/25/352227625.db2.gz SRLJGIJOTNFPBJ-RQJHMYQMSA-N 0 0 154.169 0.232 10 0 ACAERN O[C@H](C[C@@H]1CO1)c1cn[nH]c1 575455867 352227701 /nfs/dbraw/zinc/22/77/01/352227701.db2.gz SRLJGIJOTNFPBJ-RNFRBKRXSA-N 0 0 154.169 0.232 10 0 ACAERN O[C@H](C[C@H]1CO1)c1cn[nH]c1 575455866 352227739 /nfs/dbraw/zinc/22/77/39/352227739.db2.gz SRLJGIJOTNFPBJ-NKWVEPMBSA-N 0 0 154.169 0.232 10 0 ACAERN O[C@@H](C[C@H]1CO1)c1cn[nH]c1 575455865 352227745 /nfs/dbraw/zinc/22/77/45/352227745.db2.gz SRLJGIJOTNFPBJ-BQBZGAKWSA-N 0 0 154.169 0.232 10 0 ACAERN Cn1nnnc1-c1cc(F)ccn1 575455873 352227752 /nfs/dbraw/zinc/22/77/52/352227752.db2.gz VEFWNVLXJCJRFS-UHFFFAOYSA-N 0 0 179.158 0.411 10 0 ACAERN O=C1CC(=O)[C@@H](c2cncs2)N1 575455741 352227816 /nfs/dbraw/zinc/22/78/16/352227816.db2.gz UZJNPARVALVFAX-ZETCQYMHSA-N 0 0 182.204 0.273 10 0 ACAERN Cn1ncnc1C(=O)c1ccsn1 575455955 352228166 /nfs/dbraw/zinc/22/81/66/352228166.db2.gz VFQHNMKQTDVBPH-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN O[C@H]1COC[C@H]1c1ccc[nH]1 575455941 352228186 /nfs/dbraw/zinc/22/81/86/352228186.db2.gz RALIKYJBOFEHEF-XPUUQOCRSA-N 0 0 153.181 0.489 10 0 ACAERN O=C([O-])/C=C/N1CC[C@@H](F)C1 575455988 352228197 /nfs/dbraw/zinc/22/81/97/352228197.db2.gz GZFDRPLCFXCBKZ-QMVXTRQFSA-N 0 0 159.160 0.629 10 0 ACAERN O=C1NC(=S)N[C@H]1CC(F)(F)F 575455973 352228208 /nfs/dbraw/zinc/22/82/08/352228208.db2.gz YLDGNFWVJLLZTO-REOHCLBHSA-N 0 0 198.169 0.312 10 0 ACAERN O[C@H]1COC[C@@H]1c1ccc[nH]1 575455940 352228212 /nfs/dbraw/zinc/22/82/12/352228212.db2.gz RALIKYJBOFEHEF-SVRRBLITSA-N 0 0 153.181 0.489 10 0 ACAERN O=C1NC(=S)N[C@@H]1CC(F)(F)F 575455974 352228216 /nfs/dbraw/zinc/22/82/16/352228216.db2.gz YLDGNFWVJLLZTO-UWTATZPHSA-N 0 0 198.169 0.312 10 0 ACAERN CCC(F)(F)[C@@H](C)NN 575456012 352228244 /nfs/dbraw/zinc/22/82/44/352228244.db2.gz PHQYNMPMFYXMCT-SCSAIBSYSA-N 0 0 138.161 0.884 10 0 ACAERN O=C(NCC1CC1)Nc1ncc[nH]1 575456065 352228286 /nfs/dbraw/zinc/22/82/86/352228286.db2.gz ZLQWMTBYWSUXNK-UHFFFAOYSA-N 0 0 180.211 0.941 10 0 ACAERN O[C@@H]1COC[C@@H]1c1ccc[nH]1 575455938 352228303 /nfs/dbraw/zinc/22/83/03/352228303.db2.gz RALIKYJBOFEHEF-HTRCEHHLSA-N 0 0 153.181 0.489 10 0 ACAERN CCC(F)(F)[C@H](C)NN 575456011 352228336 /nfs/dbraw/zinc/22/83/36/352228336.db2.gz PHQYNMPMFYXMCT-BYPYZUCNSA-N 0 0 138.161 0.884 10 0 ACAERN NNCCc1ccns1 575455954 352228369 /nfs/dbraw/zinc/22/83/69/352228369.db2.gz VANILNFKGUPEPT-UHFFFAOYSA-N 0 0 143.215 0.149 10 0 ACAERN CN(C)C(=O)c1csc(NN)n1 575455987 352228411 /nfs/dbraw/zinc/22/84/11/352228411.db2.gz GMSCDBJYGJRATB-UHFFFAOYSA-N 0 0 186.240 0.131 10 0 ACAERN Nc1cc(S[C@H]2CCOC2)ncn1 575455993 352228433 /nfs/dbraw/zinc/22/84/33/352228433.db2.gz JDBUBIDWRSOGOW-LURJTMIESA-N 0 0 197.263 0.940 10 0 ACAERN Nc1cc(S[C@@H]2CCOC2)ncn1 575455994 352228454 /nfs/dbraw/zinc/22/84/54/352228454.db2.gz JDBUBIDWRSOGOW-ZCFIWIBFSA-N 0 0 197.263 0.940 10 0 ACAERN O=C([O-])/C=C/N1CC[C@H](F)C1 575455989 352228455 /nfs/dbraw/zinc/22/84/55/352228455.db2.gz GZFDRPLCFXCBKZ-YMCITTDRSA-N 0 0 159.160 0.629 10 0 ACAERN Cc1cn(Cc2cnsn2)c(=O)[nH]1 575455956 352228491 /nfs/dbraw/zinc/22/84/91/352228491.db2.gz VLWQGXMQYODMSQ-UHFFFAOYSA-N 0 0 196.235 0.797 10 0 ACAERN O[C@@H]1COC[C@H]1c1ccc[nH]1 575455939 352228510 /nfs/dbraw/zinc/22/85/10/352228510.db2.gz RALIKYJBOFEHEF-POYBYMJQSA-N 0 0 153.181 0.489 10 0 ACAERN Cn1cnnc1-c1cncnc1Cl 575456028 352228518 /nfs/dbraw/zinc/22/85/18/352228518.db2.gz SMAMYPCCZPPFCK-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN Nc1cnc(N2CC[C@H](F)C2)nc1 575456126 352228832 /nfs/dbraw/zinc/22/88/32/352228832.db2.gz GZRCPISCYLSCFS-LURJTMIESA-N 0 0 182.202 0.607 10 0 ACAERN CCc1nc([C@@H]2CC(=O)NN2)cs1 575456133 352228889 /nfs/dbraw/zinc/22/88/89/352228889.db2.gz HLVQRLJAQKNIOC-YFKPBYRVSA-N 0 0 197.263 0.771 10 0 ACAERN CCc1nc([C@H]2CC(=O)NN2)cs1 575456130 352228895 /nfs/dbraw/zinc/22/88/95/352228895.db2.gz HLVQRLJAQKNIOC-RXMQYKEDSA-N 0 0 197.263 0.771 10 0 ACAERN Nc1cnc(N2CC[C@@H](F)C2)nc1 575456129 352229105 /nfs/dbraw/zinc/22/91/05/352229105.db2.gz GZRCPISCYLSCFS-ZCFIWIBFSA-N 0 0 182.202 0.607 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+]1CC[C@@H]1C(=O)[O-] 575456371 352229461 /nfs/dbraw/zinc/22/94/61/352229461.db2.gz UBPQSTRIOUZAHM-PRJMDXOYSA-N 0 0 185.223 0.180 10 0 ACAERN Cc1cc(N)n(-c2ccnn2C)n1 575456259 352229472 /nfs/dbraw/zinc/22/94/72/352229472.db2.gz LCABEONPPLAQLJ-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN C[C@H](CF)N1CCCNC1=O 575456282 352229505 /nfs/dbraw/zinc/22/95/05/352229505.db2.gz OAYITMOLXDIQKW-ZCFIWIBFSA-N 0 0 160.192 0.760 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+]1CC[C@H]1C(=O)[O-] 575456368 352229532 /nfs/dbraw/zinc/22/95/32/352229532.db2.gz UBPQSTRIOUZAHM-GJMOJQLCSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+]1CC[C@@H]1C(=O)[O-] 575456364 352229568 /nfs/dbraw/zinc/22/95/68/352229568.db2.gz UBPQSTRIOUZAHM-BWZBUEFSSA-N 0 0 185.223 0.180 10 0 ACAERN [NH3+]Cc1c[n-]n(-c2nccs2)c1=O 575456389 352229598 /nfs/dbraw/zinc/22/95/98/352229598.db2.gz MEAZEBRJJRAAGS-UHFFFAOYSA-N 0 0 196.235 0.493 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+]1CC[C@H]1C(=O)[O-] 575456365 352229614 /nfs/dbraw/zinc/22/96/14/352229614.db2.gz UBPQSTRIOUZAHM-CSMHCCOUSA-N 0 0 185.223 0.180 10 0 ACAERN Cn1ccc([C@@H]2COCC2=O)n1 575456262 352229750 /nfs/dbraw/zinc/22/97/50/352229750.db2.gz DORPKPWDZHUCAA-LURJTMIESA-N 0 0 166.180 0.103 10 0 ACAERN C[C@@H](CF)N1CCCNC1=O 575456280 352229783 /nfs/dbraw/zinc/22/97/83/352229783.db2.gz OAYITMOLXDIQKW-LURJTMIESA-N 0 0 160.192 0.760 10 0 ACAERN Cn1nncc1C(=O)c1ccsn1 575456275 352229829 /nfs/dbraw/zinc/22/98/29/352229829.db2.gz HVDHDIRKXNQKJG-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cn1ccc([C@H]2COCC2=O)n1 575456264 352229997 /nfs/dbraw/zinc/22/99/97/352229997.db2.gz DORPKPWDZHUCAA-ZCFIWIBFSA-N 0 0 166.180 0.103 10 0 ACAERN Cc1cnc([C@@H]2CC(=O)NN2)s1 575456498 352230177 /nfs/dbraw/zinc/23/01/77/352230177.db2.gz YYEGLTUXLKWCOF-YFKPBYRVSA-N 0 0 183.236 0.517 10 0 ACAERN Nc1cncc(S[C@H]2CCOC2)n1 575456454 352230197 /nfs/dbraw/zinc/23/01/97/352230197.db2.gz WARYNJMXOCWAAT-LURJTMIESA-N 0 0 197.263 0.940 10 0 ACAERN Cn1nnnc1-c1cc(Cl)ncn1 575456446 352230262 /nfs/dbraw/zinc/23/02/62/352230262.db2.gz MMOKUTPSRWHLBN-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN N[C@@H](c1ncccn1)c1cncs1 575456547 352230286 /nfs/dbraw/zinc/23/02/86/352230286.db2.gz UKKHLLHNVUZNKP-SSDOTTSWSA-N 0 0 192.247 0.981 10 0 ACAERN Nc1cncc(S[C@@H]2CCOC2)n1 575456460 352230306 /nfs/dbraw/zinc/23/03/06/352230306.db2.gz WARYNJMXOCWAAT-ZCFIWIBFSA-N 0 0 197.263 0.940 10 0 ACAERN O=c1sccn1Cc1cc[nH]n1 575456423 352230330 /nfs/dbraw/zinc/23/03/30/352230330.db2.gz XLYUUDMXPSQGIU-UHFFFAOYSA-N 0 0 181.220 0.681 10 0 ACAERN N[C@H](c1ncccn1)c1cncs1 575456548 352230425 /nfs/dbraw/zinc/23/04/25/352230425.db2.gz UKKHLLHNVUZNKP-ZETCQYMHSA-N 0 0 192.247 0.981 10 0 ACAERN Cc1cnc([C@H]2CC(=O)NN2)s1 575456497 352230441 /nfs/dbraw/zinc/23/04/41/352230441.db2.gz YYEGLTUXLKWCOF-RXMQYKEDSA-N 0 0 183.236 0.517 10 0 ACAERN CCOc1ncnc(F)c1N 575456408 352230535 /nfs/dbraw/zinc/23/05/35/352230535.db2.gz WZTGCNZURRPKKY-UHFFFAOYSA-N 0 0 157.148 0.597 10 0 ACAERN C[C@@H]1CC[N@@H+]1C[C@H]1COCCC1=O 575456740 352230943 /nfs/dbraw/zinc/23/09/43/352230943.db2.gz LDMGXPHZOXOCDK-BDAKNGLRSA-N 0 0 183.251 0.686 10 0 ACAERN C[C@@H](CNC=O)C(F)(F)F 575456657 352230953 /nfs/dbraw/zinc/23/09/53/352230953.db2.gz WUNGRQYGZOWZHU-BYPYZUCNSA-N 0 0 155.119 0.931 10 0 ACAERN Nc1c(-n2cccn2)cc[nH]c1=O 575456613 352230968 /nfs/dbraw/zinc/23/09/68/352230968.db2.gz KJYZZCTYBSINNQ-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN O=C1COC[C@@H]1c1cnsc1 575456667 352231048 /nfs/dbraw/zinc/23/10/48/352231048.db2.gz YWSJIASWZORFQE-ZCFIWIBFSA-N 0 0 169.205 0.826 10 0 ACAERN C[C@H](CNC=O)C(F)(F)F 575456658 352231060 /nfs/dbraw/zinc/23/10/60/352231060.db2.gz WUNGRQYGZOWZHU-SCSAIBSYSA-N 0 0 155.119 0.931 10 0 ACAERN NNCC1(C(F)F)CC1 575456701 352231105 /nfs/dbraw/zinc/23/11/05/352231105.db2.gz BNDNGWHONZTTIZ-UHFFFAOYSA-N 0 0 136.145 0.495 10 0 ACAERN O=C1COC[C@H]1c1cnsc1 575456666 352231131 /nfs/dbraw/zinc/23/11/31/352231131.db2.gz YWSJIASWZORFQE-LURJTMIESA-N 0 0 169.205 0.826 10 0 ACAERN C[C@H]1CC[N@@H+]1C[C@@H]1COCCC1=O 575456741 352231180 /nfs/dbraw/zinc/23/11/80/352231180.db2.gz LDMGXPHZOXOCDK-DTWKUNHWSA-N 0 0 183.251 0.686 10 0 ACAERN Nc1cnn(Cc2cnccn2)c1 575456668 352231249 /nfs/dbraw/zinc/23/12/49/352231249.db2.gz ALODYFVBVFGWPW-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN Cn1nnnc1-c1ccc(Cl)nn1 575456574 352231254 /nfs/dbraw/zinc/23/12/54/352231254.db2.gz FUQJBJYLGCFCKV-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN C[C@@]1(Cn2cccn2)CCNC1=O 575456881 352231810 /nfs/dbraw/zinc/23/18/10/352231810.db2.gz YNBNLYNRNHNLSU-VIFPVBQESA-N 0 0 179.223 0.409 10 0 ACAERN CO[C@@H]1C[C@H]1C1N=NC(=S)N1C 575456896 352231859 /nfs/dbraw/zinc/23/18/59/352231859.db2.gz XBBLDOPZTSJWAL-RFZPGFLSSA-N 0 0 185.252 0.606 10 0 ACAERN CO[C@@H]1C[C@@H]1C1N=NC(=S)N1C 575456895 352231865 /nfs/dbraw/zinc/23/18/65/352231865.db2.gz XBBLDOPZTSJWAL-CRCLSJGQSA-N 0 0 185.252 0.606 10 0 ACAERN CO[C@H]1C[C@@H]1C1N=NC(=S)N1C 575456898 352231921 /nfs/dbraw/zinc/23/19/21/352231921.db2.gz XBBLDOPZTSJWAL-WHFBIAKZSA-N 0 0 185.252 0.606 10 0 ACAERN C[C@]1(Cn2cccn2)CCNC1=O 575456880 352231958 /nfs/dbraw/zinc/23/19/58/352231958.db2.gz YNBNLYNRNHNLSU-SECBINFHSA-N 0 0 179.223 0.409 10 0 ACAERN CO[C@H]1C[C@H]1C1N=NC(=S)N1C 575456897 352232019 /nfs/dbraw/zinc/23/20/19/352232019.db2.gz XBBLDOPZTSJWAL-UHNVWZDZSA-N 0 0 185.252 0.606 10 0 ACAERN Cn1cc(N[C@@H]2CC[C@H]2O)cn1 575457558 352232363 /nfs/dbraw/zinc/23/23/63/352232363.db2.gz KSJGWGLHAKRAPS-HTQZYQBOSA-N 0 0 167.212 0.355 10 0 ACAERN Cn1cc(N)c(N2CC[C@H](F)C2)n1 575457539 352232416 /nfs/dbraw/zinc/23/24/16/352232416.db2.gz CTVWTARGCJPUGI-LURJTMIESA-N 0 0 184.218 0.551 10 0 ACAERN CC(=O)c1cnnn1[C@@H]1CC[C@H]1O 575457535 352232451 /nfs/dbraw/zinc/23/24/51/352232451.db2.gz CTHFCWWQDRRQCY-HTRCEHHLSA-N 0 0 181.195 0.177 10 0 ACAERN COc1nc([C@@H]2COCC2=O)cs1 575457576 352232458 /nfs/dbraw/zinc/23/24/58/352232458.db2.gz OGKLOCPCPAIKIH-YFKPBYRVSA-N 0 0 199.231 0.835 10 0 ACAERN CC(=O)c1cnnn1[C@@H]1CC[C@@H]1O 575457537 352232462 /nfs/dbraw/zinc/23/24/62/352232462.db2.gz CTHFCWWQDRRQCY-SVRRBLITSA-N 0 0 181.195 0.177 10 0 ACAERN Cn1cc(N)c(N2CC[C@@H](F)C2)n1 575457540 352232477 /nfs/dbraw/zinc/23/24/77/352232477.db2.gz CTVWTARGCJPUGI-ZCFIWIBFSA-N 0 0 184.218 0.551 10 0 ACAERN Cn1ncc(NC(N)=S)c1Cl 575456935 352232555 /nfs/dbraw/zinc/23/25/55/352232555.db2.gz IWACIZUREUBBLX-UHFFFAOYSA-N 0 0 190.659 0.729 10 0 ACAERN CC(=O)c1cnnn1[C@H]1CC[C@@H]1O 575457538 352232589 /nfs/dbraw/zinc/23/25/89/352232589.db2.gz CTHFCWWQDRRQCY-XPUUQOCRSA-N 0 0 181.195 0.177 10 0 ACAERN CO[C@H](C)c1ncc(C[NH3+])o1 575457594 352232603 /nfs/dbraw/zinc/23/26/03/352232603.db2.gz QKKNCHBJIYIEDA-RXMQYKEDSA-N 0 0 156.185 0.841 10 0 ACAERN Cn1nnc(C(=O)[C@@H]2CC23CC3)n1 575456908 352232775 /nfs/dbraw/zinc/23/27/75/352232775.db2.gz XPDYLPMGBGCMHA-YFKPBYRVSA-N 0 0 178.195 0.193 10 0 ACAERN CC(=O)c1cnnn1[C@H]1CC[C@H]1O 575457536 352232784 /nfs/dbraw/zinc/23/27/84/352232784.db2.gz CTHFCWWQDRRQCY-POYBYMJQSA-N 0 0 181.195 0.177 10 0 ACAERN CO[C@@H](C)c1ncc(C[NH3+])o1 575457595 352232810 /nfs/dbraw/zinc/23/28/10/352232810.db2.gz QKKNCHBJIYIEDA-YFKPBYRVSA-N 0 0 156.185 0.841 10 0 ACAERN Cc1nn2cc(C[NH3+])nc2s1 575457529 352232842 /nfs/dbraw/zinc/23/28/42/352232842.db2.gz AHYYHFYEVKVVGO-UHFFFAOYSA-N 0 0 168.225 0.462 10 0 ACAERN Cn1nnc(C(=O)[C@H]2CC23CC3)n1 575456907 352232892 /nfs/dbraw/zinc/23/28/92/352232892.db2.gz XPDYLPMGBGCMHA-RXMQYKEDSA-N 0 0 178.195 0.193 10 0 ACAERN COc1nc([C@H]2COCC2=O)cs1 575457575 352232920 /nfs/dbraw/zinc/23/29/20/352232920.db2.gz OGKLOCPCPAIKIH-RXMQYKEDSA-N 0 0 199.231 0.835 10 0 ACAERN NC(=O)NC(=O)c1ccnc(Cl)c1 575457695 352233129 /nfs/dbraw/zinc/23/31/29/352233129.db2.gz NKALRLBBPAMDNE-UHFFFAOYSA-N 0 0 199.597 0.544 10 0 ACAERN Cc1nnc(Cc2cnn(C)c2)[nH]1 575457668 352233489 /nfs/dbraw/zinc/23/34/89/352233489.db2.gz HQWKWLXDIUCBKP-UHFFFAOYSA-N 0 0 177.211 0.437 10 0 ACAERN CC[C@H]1COC[C@H]1NC=O 575457844 352233809 /nfs/dbraw/zinc/23/38/09/352233809.db2.gz HVPLXGKBUYSASK-NKWVEPMBSA-N 0 0 143.186 0.157 10 0 ACAERN N#CNC1CCC(=O)CC1 575457836 352233815 /nfs/dbraw/zinc/23/38/15/352233815.db2.gz HNAKALHQXVEGJE-UHFFFAOYSA-N 0 0 138.170 0.569 10 0 ACAERN Cc1nnc(C[C@H]2CCNC2=O)s1 575457880 352233819 /nfs/dbraw/zinc/23/38/19/352233819.db2.gz HEDFINKSKYRGGR-ZCFIWIBFSA-N 0 0 197.263 0.525 10 0 ACAERN CC[C@@H]1COC[C@@H]1NC=O 575457846 352233828 /nfs/dbraw/zinc/23/38/28/352233828.db2.gz HVPLXGKBUYSASK-RQJHMYQMSA-N 0 0 143.186 0.157 10 0 ACAERN C[C@H]1CN(c2ncc(N)cn2)[C@H]1C 575457777 352233864 /nfs/dbraw/zinc/23/38/64/352233864.db2.gz ZUBQGSIXQOZWEV-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN COc1cnc(N(C)C)nc1F 575457766 352233903 /nfs/dbraw/zinc/23/39/03/352233903.db2.gz YQUYBKJGKURLIT-UHFFFAOYSA-N 0 0 171.175 0.690 10 0 ACAERN C[N@@H+]1CCC[C@@H](c2n[nH]c(=S)[nH]2)C1 575457878 352233928 /nfs/dbraw/zinc/23/39/28/352233928.db2.gz KUPJLBGMGXDNTF-ZCFIWIBFSA-N 0 0 198.295 0.903 10 0 ACAERN Cc1nnc(C[C@@H]2CCNC2=O)s1 575457875 352233964 /nfs/dbraw/zinc/23/39/64/352233964.db2.gz HEDFINKSKYRGGR-LURJTMIESA-N 0 0 197.263 0.525 10 0 ACAERN C[C@H]1CN(c2ncc(N)cn2)[C@@H]1C 575457778 352234080 /nfs/dbraw/zinc/23/40/80/352234080.db2.gz ZUBQGSIXQOZWEV-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN Fc1cncc(Sc2nc[nH]n2)n1 575457753 352234165 /nfs/dbraw/zinc/23/41/65/352234165.db2.gz XBTSEPHGPPEBCI-UHFFFAOYSA-N 0 0 197.198 0.885 10 0 ACAERN C[C@@H]1CN(c2ncc(N)cn2)[C@@H]1C 575457779 352234221 /nfs/dbraw/zinc/23/42/21/352234221.db2.gz ZUBQGSIXQOZWEV-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1[C@H](C)CN1c1ncc(N)cn1 575457780 352234228 /nfs/dbraw/zinc/23/42/28/352234228.db2.gz ZUBQGSIXQOZWEV-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN Nc1n[nH]c(-c2ccncn2)c1F 575457841 352234260 /nfs/dbraw/zinc/23/42/60/352234260.db2.gz CNBFDDVESYZIOO-UHFFFAOYSA-N 0 0 179.158 0.588 10 0 ACAERN CC[C@H]1COC[C@@H]1NC=O 575457843 352234275 /nfs/dbraw/zinc/23/42/75/352234275.db2.gz HVPLXGKBUYSASK-BQBZGAKWSA-N 0 0 143.186 0.157 10 0 ACAERN C[N@@H+]1CCC[C@H](c2n[nH]c(=S)[nH]2)C1 575457877 352234298 /nfs/dbraw/zinc/23/42/98/352234298.db2.gz KUPJLBGMGXDNTF-LURJTMIESA-N 0 0 198.295 0.903 10 0 ACAERN Nc1cn(-c2cncc(Cl)c2)nn1 575457784 352234323 /nfs/dbraw/zinc/23/43/23/352234323.db2.gz BARACLKSQSFVIP-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CC[C@@H]1COC[C@H]1NC=O 575457845 352234338 /nfs/dbraw/zinc/23/43/38/352234338.db2.gz HVPLXGKBUYSASK-RNFRBKRXSA-N 0 0 143.186 0.157 10 0 ACAERN COCCn1cc(C)[nH]c1=O 575457993 352234636 /nfs/dbraw/zinc/23/46/36/352234636.db2.gz SMOVWUFTFFBHEO-UHFFFAOYSA-N 0 0 156.185 0.544 10 0 ACAERN Cn1nc(CCNN)cc1Cl 575458058 352234599 /nfs/dbraw/zinc/23/45/99/352234599.db2.gz YVUJKGIEHGEINT-UHFFFAOYSA-N 0 0 174.635 0.079 10 0 ACAERN Cn1nncc1N[C@H]1C=CCC1 575457985 352234604 /nfs/dbraw/zinc/23/46/04/352234604.db2.gz QZSYQBLYTQCZCR-ZETCQYMHSA-N 0 0 164.212 0.946 10 0 ACAERN O=C1CO[C@]2(CCCOC2)C1 575457909 352234640 /nfs/dbraw/zinc/23/46/40/352234640.db2.gz KUFYDBJDFRAAIK-MRVPVSSYSA-N 0 0 156.181 0.525 10 0 ACAERN O=C1CO[C@@]2(CCCOC2)C1 575457911 352234669 /nfs/dbraw/zinc/23/46/69/352234669.db2.gz KUFYDBJDFRAAIK-QMMMGPOBSA-N 0 0 156.181 0.525 10 0 ACAERN O=C1CC(=O)[C@@H](c2ccccn2)N1 575457896 352234689 /nfs/dbraw/zinc/23/46/89/352234689.db2.gz MEKKGZWYVMOCHP-SECBINFHSA-N 0 0 176.175 0.212 10 0 ACAERN Cn1ncc(NC(N)=O)c1Cl 575458026 352234753 /nfs/dbraw/zinc/23/47/53/352234753.db2.gz USVVDGMRFGUWDL-UHFFFAOYSA-N 0 0 174.591 0.564 10 0 ACAERN Cc1cn(CC(N)=S)c(=O)[nH]1 575457989 352234757 /nfs/dbraw/zinc/23/47/57/352234757.db2.gz RWQRJCLEFZPTLD-UHFFFAOYSA-N 0 0 171.225 0.183 10 0 ACAERN Cn1nncc1N[C@@H]1C=CCC1 575457984 352234802 /nfs/dbraw/zinc/23/48/02/352234802.db2.gz QZSYQBLYTQCZCR-SSDOTTSWSA-N 0 0 164.212 0.946 10 0 ACAERN O=C1CC(=O)[C@H](c2ccccn2)N1 575457897 352234942 /nfs/dbraw/zinc/23/49/42/352234942.db2.gz MEKKGZWYVMOCHP-VIFPVBQESA-N 0 0 176.175 0.212 10 0 ACAERN Cn1nnnc1-c1cccc(F)n1 575458063 352234970 /nfs/dbraw/zinc/23/49/70/352234970.db2.gz ZJQVNDPFHKCOMT-UHFFFAOYSA-N 0 0 179.158 0.411 10 0 ACAERN Cn1cnc2cncc(NN)c21 575457990 352234995 /nfs/dbraw/zinc/23/49/95/352234995.db2.gz SJNRATWDCXJIPJ-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN C[C@]1(Cn2ccnc2)CCNC1=O 575457961 352235004 /nfs/dbraw/zinc/23/50/04/352235004.db2.gz OKCHGRILNNSPJZ-SECBINFHSA-N 0 0 179.223 0.409 10 0 ACAERN C[C@@]1(Cn2ccnc2)CCNC1=O 575457962 352235094 /nfs/dbraw/zinc/23/50/94/352235094.db2.gz OKCHGRILNNSPJZ-VIFPVBQESA-N 0 0 179.223 0.409 10 0 ACAERN C[C@]1(C[C@@H]2CCOC2)CC(=O)NN1 575458091 352235351 /nfs/dbraw/zinc/23/53/51/352235351.db2.gz FVIIVEQKQUXVRF-CBAPKCEASA-N 0 0 184.239 0.196 10 0 ACAERN CC[C@@]1(C(F)(F)F)NC(=O)CC1=O 575458096 352235353 /nfs/dbraw/zinc/23/53/53/352235353.db2.gz GEIDTYGNIHIUDG-ZCFIWIBFSA-N 0 0 195.140 0.787 10 0 ACAERN C[C@H]1CCSCCN1c1nn[nH]n1 575458184 352235359 /nfs/dbraw/zinc/23/53/59/352235359.db2.gz YYCOEWAWVLHQOI-LURJTMIESA-N 0 0 199.283 0.532 10 0 ACAERN Nc1c(F)nc[nH]c1=S 575458220 352235379 /nfs/dbraw/zinc/23/53/79/352235379.db2.gz GJDJFINSKMUAOC-UHFFFAOYSA-N 0 0 145.162 0.487 10 0 ACAERN CC(C)(CO)CC(N)=S 575458089 352235391 /nfs/dbraw/zinc/23/53/91/352235391.db2.gz FOSMPAZDKRBOKH-UHFFFAOYSA-N 0 0 147.243 0.681 10 0 ACAERN O=c1ccn(Cc2nc[nH]n2)cc1 575458133 352235466 /nfs/dbraw/zinc/23/54/66/352235466.db2.gz OHAKFUZCWUFLIO-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN C[C@@H]1CCSCCN1c1nn[nH]n1 575458185 352235477 /nfs/dbraw/zinc/23/54/77/352235477.db2.gz YYCOEWAWVLHQOI-ZCFIWIBFSA-N 0 0 199.283 0.532 10 0 ACAERN C[C@@]1(C[C@@H]2CCOC2)CC(=O)NN1 575458092 352235490 /nfs/dbraw/zinc/23/54/90/352235490.db2.gz FVIIVEQKQUXVRF-IONNQARKSA-N 0 0 184.239 0.196 10 0 ACAERN CNN=c1[nH]snc1Cl 575458074 352235504 /nfs/dbraw/zinc/23/55/04/352235504.db2.gz AUSHDNIBUBTALC-UHFFFAOYSA-N 0 0 164.621 0.738 10 0 ACAERN COC[C@@H]1CCCN1C(N)=S 575458181 352235508 /nfs/dbraw/zinc/23/55/08/352235508.db2.gz YSCAFKYDRAJFHZ-LURJTMIESA-N 0 0 174.269 0.341 10 0 ACAERN C[C@@]1(C[C@H]2CCOC2)CC(=O)NN1 575458093 352235512 /nfs/dbraw/zinc/23/55/12/352235512.db2.gz FVIIVEQKQUXVRF-VXNVDRBHSA-N 0 0 184.239 0.196 10 0 ACAERN COC[C@H]1CCCN1C(N)=S 575458182 352235534 /nfs/dbraw/zinc/23/55/34/352235534.db2.gz YSCAFKYDRAJFHZ-ZCFIWIBFSA-N 0 0 174.269 0.341 10 0 ACAERN O=C1CCN(C(=O)C2CC=CC2)C1 575458082 352235548 /nfs/dbraw/zinc/23/55/48/352235548.db2.gz DFHMHRFHVHESPL-UHFFFAOYSA-N 0 0 179.219 0.754 10 0 ACAERN CC[C@]1(C(F)(F)F)NC(=O)CC1=O 575458095 352235571 /nfs/dbraw/zinc/23/55/71/352235571.db2.gz GEIDTYGNIHIUDG-LURJTMIESA-N 0 0 195.140 0.787 10 0 ACAERN C[C@]1(C[C@H]2CCOC2)CC(=O)NN1 575458090 352235667 /nfs/dbraw/zinc/23/56/67/352235667.db2.gz FVIIVEQKQUXVRF-APPZFPTMSA-N 0 0 184.239 0.196 10 0 ACAERN Cc1cnc(Cn2cc(N)nn2)o1 575458076 352235676 /nfs/dbraw/zinc/23/56/76/352235676.db2.gz BHQAOPYMIYOMRG-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN O=C1CSCC(=O)N1c1cc[nH]n1 575458358 352236082 /nfs/dbraw/zinc/23/60/82/352236082.db2.gz OFXVUSOVDDHPKH-UHFFFAOYSA-N 0 0 197.219 0.016 10 0 ACAERN c1n[nH]cc1[C@@H]1NCCS1 575458324 352236189 /nfs/dbraw/zinc/23/61/89/352236189.db2.gz RJDHGJFXVGALJX-ZCFIWIBFSA-N 0 0 155.226 0.745 10 0 ACAERN O=c1ccncn1Cc1cc[nH]n1 575458326 352236269 /nfs/dbraw/zinc/23/62/69/352236269.db2.gz RMUGXQURHZIOLT-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN c1n[nH]cc1[C@H]1NCCS1 575458319 352236272 /nfs/dbraw/zinc/23/62/72/352236272.db2.gz RJDHGJFXVGALJX-LURJTMIESA-N 0 0 155.226 0.745 10 0 ACAERN Cn1nc(Cl)n(CC2CC2)c1=O 575458347 352236332 /nfs/dbraw/zinc/23/63/32/352236332.db2.gz LPMLXSGJXKDJIP-UHFFFAOYSA-N 0 0 187.630 0.645 10 0 ACAERN COCC1(NC#N)CC1 575458407 352236480 /nfs/dbraw/zinc/23/64/80/352236480.db2.gz VOAFYNWCDKGLMR-UHFFFAOYSA-N 0 0 126.159 0.236 10 0 ACAERN C[S@](=O)N1Cc2cccc(N)c2C1 575458507 352236799 /nfs/dbraw/zinc/23/67/99/352236799.db2.gz XCGAJDGOOOMVMD-ZDUSSCGKSA-N 0 0 196.275 0.878 10 0 ACAERN Cc1nc(C)c(CCNN)s1 575458481 352237010 /nfs/dbraw/zinc/23/70/10/352237010.db2.gz WCSLETHCJAOODB-UHFFFAOYSA-N 0 0 171.269 0.766 10 0 ACAERN O[C@@H](c1cn[nH]n1)c1cncs1 575458418 352237041 /nfs/dbraw/zinc/23/70/41/352237041.db2.gz MVTUOKSKHIYOFZ-LURJTMIESA-N 0 0 182.208 0.343 10 0 ACAERN C[S@@](=O)N1Cc2cccc(N)c2C1 575458506 352237067 /nfs/dbraw/zinc/23/70/67/352237067.db2.gz XCGAJDGOOOMVMD-CYBMUJFWSA-N 0 0 196.275 0.878 10 0 ACAERN Cn1cnc(-c2cn[nH]c(=O)c2)c1 575458436 352237071 /nfs/dbraw/zinc/23/70/71/352237071.db2.gz XHKABIWYNBHELQ-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN O[C@H](c1cn[nH]n1)c1cncs1 575458420 352237137 /nfs/dbraw/zinc/23/71/37/352237137.db2.gz MVTUOKSKHIYOFZ-ZCFIWIBFSA-N 0 0 182.208 0.343 10 0 ACAERN O=C1CSC(c2ccc(=O)[nH]c2)=N1 575458583 352237143 /nfs/dbraw/zinc/23/71/43/352237143.db2.gz FENRYRAXCIGMMX-UHFFFAOYSA-N 0 0 194.215 0.807 10 0 ACAERN O=c1cc(N2CC[C@@H](F)C2)cn[nH]1 575458698 352237548 /nfs/dbraw/zinc/23/75/48/352237548.db2.gz OPQFURNZHNOYMA-ZCFIWIBFSA-N 0 0 183.186 0.730 10 0 ACAERN O=C1CCO[C@@H](c2cnccn2)C1 575458658 352237573 /nfs/dbraw/zinc/23/75/73/352237573.db2.gz KYRQZMSOHNFIRS-SECBINFHSA-N 0 0 178.191 0.897 10 0 ACAERN Fc1cncc(N2CC=CCN2)n1 575458707 352237600 /nfs/dbraw/zinc/23/76/00/352237600.db2.gz PASDVZAOHYHGAL-UHFFFAOYSA-N 0 0 180.186 0.497 10 0 ACAERN Cc1nnc(Cl)n1-c1cn(C)nn1 575458677 352237694 /nfs/dbraw/zinc/23/76/94/352237694.db2.gz HINYABJREIETCL-UHFFFAOYSA-N 0 0 198.617 0.358 10 0 ACAERN O=C1CCO[C@H](c2cnccn2)C1 575458661 352237697 /nfs/dbraw/zinc/23/76/97/352237697.db2.gz KYRQZMSOHNFIRS-VIFPVBQESA-N 0 0 178.191 0.897 10 0 ACAERN O=C(NC1CC1)N1CC2(COC2)C1 575458771 352237902 /nfs/dbraw/zinc/23/79/02/352237902.db2.gz KJGBTVVALHVGCZ-UHFFFAOYSA-N 0 0 182.223 0.191 10 0 ACAERN N#CNC[C@@]12COC[C@@H]1C2 575458739 352237926 /nfs/dbraw/zinc/23/79/26/352237926.db2.gz PHHRQUUUTIFTET-BQBZGAKWSA-N 0 0 138.170 0.094 10 0 ACAERN O=c1cc(N2CC[C@H](F)C2)cn[nH]1 575458697 352237941 /nfs/dbraw/zinc/23/79/41/352237941.db2.gz OPQFURNZHNOYMA-LURJTMIESA-N 0 0 183.186 0.730 10 0 ACAERN N#CNC[C@]12COC[C@H]1C2 575458746 352237968 /nfs/dbraw/zinc/23/79/68/352237968.db2.gz PHHRQUUUTIFTET-RNFRBKRXSA-N 0 0 138.170 0.094 10 0 ACAERN Cc1oncc1Cn1cc(N)nn1 575458873 352238463 /nfs/dbraw/zinc/23/84/63/352238463.db2.gz UBFCXWPPVRZDAP-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN Cc1cn(Cc2ncc[nH]2)c(=O)[nH]1 575458922 352238502 /nfs/dbraw/zinc/23/85/02/352238502.db2.gz YPQXQDFNDDMGEF-UHFFFAOYSA-N 0 0 178.195 0.669 10 0 ACAERN O=C([O-])C1(O)C[NH+](C2CCCC2)C1 575458908 352238520 /nfs/dbraw/zinc/23/85/20/352238520.db2.gz IJZPLOVIFYHIEH-UHFFFAOYSA-N 0 0 185.223 0.060 10 0 ACAERN CN(C)Nc1cc[nH]c(=O)c1N 575458883 352238538 /nfs/dbraw/zinc/23/85/38/352238538.db2.gz UXBATFIOVVCGED-UHFFFAOYSA-N 0 0 168.200 0.258 10 0 ACAERN Nc1cn(C[C@H]2C[C@@H]3C[C@@H]3C2)nn1 575458869 352238585 /nfs/dbraw/zinc/23/85/85/352238585.db2.gz BVSCTSVOOSURAM-RNLVFQAGSA-N 0 0 178.239 0.906 10 0 ACAERN N[C@H](C1=CCCO1)c1cccnn1 575458890 352238599 /nfs/dbraw/zinc/23/85/99/352238599.db2.gz CRYGTJLCFOWWQA-VIFPVBQESA-N 0 0 177.207 0.781 10 0 ACAERN Nc1[nH]c(=O)[nH]c1CC(F)(F)F 575458934 352238612 /nfs/dbraw/zinc/23/86/12/352238612.db2.gz ZHFWHUYTLQJXSZ-UWTATZPHSA-N 0 0 181.117 0.597 10 0 ACAERN S=C1N=NCN1Cc1ncccn1 575458893 352238675 /nfs/dbraw/zinc/23/86/75/352238675.db2.gz GVWVJBJTYFGUQZ-UHFFFAOYSA-N 0 0 193.235 0.405 10 0 ACAERN c1c[nH]c(N2CC3(CCCO3)C2)n1 575458851 352238702 /nfs/dbraw/zinc/23/87/02/352238702.db2.gz RCJANRUKPXVXLJ-UHFFFAOYSA-N 0 0 179.223 0.779 10 0 ACAERN N[C@@H](C1=CCCO1)c1cccnn1 575458889 352238740 /nfs/dbraw/zinc/23/87/40/352238740.db2.gz CRYGTJLCFOWWQA-SECBINFHSA-N 0 0 177.207 0.781 10 0 ACAERN Nc1[nH]c(=O)[nH]c1CC(F)(F)F 575458933 352238743 /nfs/dbraw/zinc/23/87/43/352238743.db2.gz ZHFWHUYTLQJXSZ-REOHCLBHSA-N 0 0 181.117 0.597 10 0 ACAERN Cc1cc(-c2ncc(CO)o2)n[nH]1 575458894 352238747 /nfs/dbraw/zinc/23/87/47/352238747.db2.gz VEYJKTWNMIAMPU-UHFFFAOYSA-N 0 0 179.179 0.865 10 0 ACAERN Cn1nnnc1[C@@H]1CCC(=O)C1 575459316 352240110 /nfs/dbraw/zinc/24/01/10/352240110.db2.gz FICRUSXRAXNVFY-RXMQYKEDSA-N 0 0 166.184 0.047 10 0 ACAERN F[C@H]1CCN(c2ncc[nH]2)C1 575459116 352239093 /nfs/dbraw/zinc/23/90/93/352239093.db2.gz MDXBAVXBGGDYRG-LURJTMIESA-N 0 0 155.176 0.958 10 0 ACAERN Cn1cnnc1[C@H](N)c1ccns1 575459084 352239139 /nfs/dbraw/zinc/23/91/39/352239139.db2.gz CRHZBYLOLUVDOO-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1nccc1-c1cnc[nH]c1=O 575459081 352239225 /nfs/dbraw/zinc/23/92/25/352239225.db2.gz BXVKRAISUZHCKM-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN O=c1cnccn1Cc1cc[nH]n1 575459108 352239346 /nfs/dbraw/zinc/23/93/46/352239346.db2.gz LKRVVTRXKOCWON-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN Cn1cnnc1[C@@H](N)c1ccns1 575459083 352239444 /nfs/dbraw/zinc/23/94/44/352239444.db2.gz CRHZBYLOLUVDOO-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN Cn1cnnc1-c1cnc(Cl)n1C 575459136 352239499 /nfs/dbraw/zinc/23/94/99/352239499.db2.gz PYBNGYMGRRABJH-UHFFFAOYSA-N 0 0 197.629 0.869 10 0 ACAERN F[C@@H]1CCN(c2ncc[nH]2)C1 575459117 352239536 /nfs/dbraw/zinc/23/95/36/352239536.db2.gz MDXBAVXBGGDYRG-ZCFIWIBFSA-N 0 0 155.176 0.958 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+]1C1CC(F)(F)C1 575459178 352239666 /nfs/dbraw/zinc/23/96/66/352239666.db2.gz ZFSHILVAOZMWEG-LURJTMIESA-N 0 0 191.177 0.943 10 0 ACAERN F[C@@H]1CCN(C[C@@H]2CO2)C1 575459272 352239674 /nfs/dbraw/zinc/23/96/74/352239674.db2.gz ROPIKLUBSBZCIE-RNFRBKRXSA-N 0 0 145.177 0.429 10 0 ACAERN Cn1nnnc1[C@H]1CCC(=O)C1 575459330 352239994 /nfs/dbraw/zinc/23/99/94/352239994.db2.gz FICRUSXRAXNVFY-YFKPBYRVSA-N 0 0 166.184 0.047 10 0 ACAERN Cn1cncc1-c1c[nH]c(=O)cn1 575459186 352240004 /nfs/dbraw/zinc/24/00/04/352240004.db2.gz AOPXXOWIIPXCTH-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN F[C@H]1CCN(C[C@@H]2CO2)C1 575459271 352240009 /nfs/dbraw/zinc/24/00/09/352240009.db2.gz ROPIKLUBSBZCIE-NKWVEPMBSA-N 0 0 145.177 0.429 10 0 ACAERN O=C([O-])[C@H]1CC[N@@H+]1C1CC(F)(F)C1 575459179 352240055 /nfs/dbraw/zinc/24/00/55/352240055.db2.gz ZFSHILVAOZMWEG-ZCFIWIBFSA-N 0 0 191.177 0.943 10 0 ACAERN CN(N)c1nsnc1Cl 575459379 352240484 /nfs/dbraw/zinc/24/04/84/352240484.db2.gz XKXRNUPCYVTUGE-UHFFFAOYSA-N 0 0 164.621 0.501 10 0 ACAERN Cc1cn(C[C@@H]2CCOC2)c(=O)[nH]1 575459381 352240490 /nfs/dbraw/zinc/24/04/90/352240490.db2.gz HAKOXSKVEWGUIQ-QMMMGPOBSA-N 0 0 182.223 0.934 10 0 ACAERN Cc1cn(C[C@H]2CCOC2)c(=O)[nH]1 575459377 352240562 /nfs/dbraw/zinc/24/05/62/352240562.db2.gz HAKOXSKVEWGUIQ-MRVPVSSYSA-N 0 0 182.223 0.934 10 0 ACAERN C=CC(=O)N1CCCC(=O)C1 575459634 352241287 /nfs/dbraw/zinc/24/12/87/352241287.db2.gz VCOAAOFSWJXAPW-UHFFFAOYSA-N 0 0 153.181 0.364 10 0 ACAERN Nc1c([C@H]2C[C@@H]3C[C@@H]3C2)ncn1N 575459540 352241489 /nfs/dbraw/zinc/24/14/89/352241489.db2.gz SKEGKKMXPBXROC-KVSKUHBBSA-N 0 0 178.239 0.693 10 0 ACAERN Cc1nccnc1[C@@H]1CC(=O)CO1 575459544 352241534 /nfs/dbraw/zinc/24/15/34/352241534.db2.gz TVLRXVJYYSYSKU-QMMMGPOBSA-N 0 0 178.191 0.816 10 0 ACAERN OC1(C[C@H]2CO2)CSC1 575459621 352241538 /nfs/dbraw/zinc/24/15/38/352241538.db2.gz QQDZCWYDSCMRBG-YFKPBYRVSA-N 0 0 146.211 0.253 10 0 ACAERN O=C(Cn1ccnn1)C1CC1 575459489 352241576 /nfs/dbraw/zinc/24/15/76/352241576.db2.gz NXYBMVDVNHVASE-UHFFFAOYSA-N 0 0 151.169 0.257 10 0 ACAERN CC(C)C[C@H]1NNC(=O)[C@H]1C 575459565 352241579 /nfs/dbraw/zinc/24/15/79/352241579.db2.gz YXAVAIVTRCEEMZ-NKWVEPMBSA-N 0 0 156.229 0.672 10 0 ACAERN CC(C)C[C@@H]1NNC(=O)[C@H]1C 575459564 352241592 /nfs/dbraw/zinc/24/15/92/352241592.db2.gz YXAVAIVTRCEEMZ-BQBZGAKWSA-N 0 0 156.229 0.672 10 0 ACAERN CC(C)C[C@H]1NNC(=O)[C@@H]1C 575459566 352241606 /nfs/dbraw/zinc/24/16/06/352241606.db2.gz YXAVAIVTRCEEMZ-RNFRBKRXSA-N 0 0 156.229 0.672 10 0 ACAERN CC(C)C[C@@H]1NNC(=O)[C@@H]1C 575459567 352241608 /nfs/dbraw/zinc/24/16/08/352241608.db2.gz YXAVAIVTRCEEMZ-RQJHMYQMSA-N 0 0 156.229 0.672 10 0 ACAERN Cn1ccc(C[C@@H]2COCC2=O)n1 575459527 352241694 /nfs/dbraw/zinc/24/16/94/352241694.db2.gz ZAWHFKYNVVGSCO-SSDOTTSWSA-N 0 0 180.207 0.178 10 0 ACAERN OC1(C[C@@H]2CO2)CSC1 575459620 352241697 /nfs/dbraw/zinc/24/16/97/352241697.db2.gz QQDZCWYDSCMRBG-RXMQYKEDSA-N 0 0 146.211 0.253 10 0 ACAERN Cc1nccnc1[C@H]1CC(=O)CO1 575459543 352241754 /nfs/dbraw/zinc/24/17/54/352241754.db2.gz TVLRXVJYYSYSKU-MRVPVSSYSA-N 0 0 178.191 0.816 10 0 ACAERN C[C@H]1CCN1c1ncnc(F)c1N 575459681 352241940 /nfs/dbraw/zinc/24/19/40/352241940.db2.gz CHWKGXRKDIHISK-YFKPBYRVSA-N 0 0 182.202 0.797 10 0 ACAERN O[C@H](C[C@H]1CO1)[C@H]1CCSC1 575459663 352241985 /nfs/dbraw/zinc/24/19/85/352241985.db2.gz AZLYVADIDFWNGU-BIIVOSGPSA-N 0 0 174.265 0.889 10 0 ACAERN Cn1nnnc1-c1cccc(Cl)n1 575459753 352242009 /nfs/dbraw/zinc/24/20/09/352242009.db2.gz QXDVXRWIVYVXIK-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN O[C@H](C[C@@H]1CO1)[C@@H]1CCSC1 575459664 352242012 /nfs/dbraw/zinc/24/20/12/352242012.db2.gz AZLYVADIDFWNGU-BWZBUEFSSA-N 0 0 174.265 0.889 10 0 ACAERN OCc1ccc(-c2cn[nH]n2)o1 575459700 352242048 /nfs/dbraw/zinc/24/20/48/352242048.db2.gz HNJHFXYJPOPSAE-UHFFFAOYSA-N 0 0 165.152 0.557 10 0 ACAERN O[C@H](C[C@H]1CO1)[C@@H]1CCSC1 575459665 352242112 /nfs/dbraw/zinc/24/21/12/352242112.db2.gz AZLYVADIDFWNGU-GJMOJQLCSA-N 0 0 174.265 0.889 10 0 ACAERN Cc1nc(F)nc(Cl)n1 575459794 352242119 /nfs/dbraw/zinc/24/21/19/352242119.db2.gz XEEOYVMSRINFPQ-UHFFFAOYSA-N 0 0 147.540 0.973 10 0 ACAERN C[C@@H]1CCN1c1ncnc(F)c1N 575459680 352242130 /nfs/dbraw/zinc/24/21/30/352242130.db2.gz CHWKGXRKDIHISK-RXMQYKEDSA-N 0 0 182.202 0.797 10 0 ACAERN COc1cc(-c2n[nH]c(C)n2)on1 575459795 352242285 /nfs/dbraw/zinc/24/22/85/352242285.db2.gz XNKLFMLQASXRKS-UHFFFAOYSA-N 0 0 180.167 0.777 10 0 ACAERN O[C@H](C[C@@H]1CO1)[C@H]1CCSC1 575459666 352242346 /nfs/dbraw/zinc/24/23/46/352242346.db2.gz AZLYVADIDFWNGU-XLPZGREQSA-N 0 0 174.265 0.889 10 0 ACAERN Cc1nnc(CC(N)=S)s1 575460446 352242815 /nfs/dbraw/zinc/24/28/15/352242815.db2.gz SSGQJLBGTASWLZ-UHFFFAOYSA-N 0 0 173.266 0.675 10 0 ACAERN CON(C)c1ncnc(F)c1N 575460392 352243043 /nfs/dbraw/zinc/24/30/43/352243043.db2.gz KVIQYZVHWXYOPK-UHFFFAOYSA-N 0 0 172.163 0.196 10 0 ACAERN Cn1cnnc1-c1cncc(Cl)n1 575460356 352243054 /nfs/dbraw/zinc/24/30/54/352243054.db2.gz GWPGSXVBHSLJRH-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN COc1ncc([C@@H]2CC(=O)NN2)s1 575460407 352243308 /nfs/dbraw/zinc/24/33/08/352243308.db2.gz NEFIJUZJFXILRR-BYPYZUCNSA-N 0 0 199.235 0.217 10 0 ACAERN O=C(CO)C1(Cl)CC1 575460434 352243071 /nfs/dbraw/zinc/24/30/71/352243071.db2.gz PUAYWJZOSVLAQH-UHFFFAOYSA-N 0 0 134.562 0.319 10 0 ACAERN COc1ncc([C@H]2CC(=O)NN2)s1 575460408 352243103 /nfs/dbraw/zinc/24/31/03/352243103.db2.gz NEFIJUZJFXILRR-SCSAIBSYSA-N 0 0 199.235 0.217 10 0 ACAERN NC(=O)NC(=O)c1ccnc(F)c1 575460448 352243286 /nfs/dbraw/zinc/24/32/86/352243286.db2.gz UGOLVFBHQSHFAT-UHFFFAOYSA-N 0 0 183.142 0.029 10 0 ACAERN O[C@H](C[C@H]1CO1)c1ncc[nH]1 575460570 352243801 /nfs/dbraw/zinc/24/38/01/352243801.db2.gz HVJPSWYFWBOBBF-NTSWFWBYSA-N 0 0 154.169 0.232 10 0 ACAERN O[C@H](C[C@@H]1CO1)c1ncc[nH]1 575460572 352243604 /nfs/dbraw/zinc/24/36/04/352243604.db2.gz HVJPSWYFWBOBBF-PHDIDXHHSA-N 0 0 154.169 0.232 10 0 ACAERN O=C1NCC[C@H]1n1cccc1 575460558 352243616 /nfs/dbraw/zinc/24/36/16/352243616.db2.gz GBQUGZOWNWHSBJ-SSDOTTSWSA-N 0 0 150.181 0.549 10 0 ACAERN O[C@@H](C[C@H]1CO1)c1ncc[nH]1 575460574 352243644 /nfs/dbraw/zinc/24/36/44/352243644.db2.gz HVJPSWYFWBOBBF-WDSKDSINSA-N 0 0 154.169 0.232 10 0 ACAERN CCOCn1cc(C)[nH]c1=O 575460534 352243650 /nfs/dbraw/zinc/24/36/50/352243650.db2.gz DQOWPRBOCLLLJU-UHFFFAOYSA-N 0 0 156.185 0.891 10 0 ACAERN O=C1NCC[C@@H]1n1cccc1 575460559 352243655 /nfs/dbraw/zinc/24/36/55/352243655.db2.gz GBQUGZOWNWHSBJ-ZETCQYMHSA-N 0 0 150.181 0.549 10 0 ACAERN CC(=O)C[C@H]1CC[C@H]1O 575460646 352243673 /nfs/dbraw/zinc/24/36/73/352243673.db2.gz ROFXPTCBBDKMNH-RNFRBKRXSA-N 0 0 128.171 0.736 10 0 ACAERN CC(=O)C[C@@H]1CC[C@H]1O 575460645 352243824 /nfs/dbraw/zinc/24/38/24/352243824.db2.gz ROFXPTCBBDKMNH-NKWVEPMBSA-N 0 0 128.171 0.736 10 0 ACAERN O=C1CN2CCOCC2=N1 575460566 352243849 /nfs/dbraw/zinc/24/38/49/352243849.db2.gz GYLORKQLCCNVTP-UHFFFAOYSA-N 0 0 140.142 0.119 10 0 ACAERN CCc1nc(=N)nc2[nH][nH]cc1-2 575460583 352243926 /nfs/dbraw/zinc/24/39/26/352243926.db2.gz LSVGLYOQNXLVHP-UHFFFAOYSA-N 0 0 163.184 0.279 10 0 ACAERN O[C@@H](C[C@@H]1CO1)c1ncc[nH]1 575460573 352243943 /nfs/dbraw/zinc/24/39/43/352243943.db2.gz HVJPSWYFWBOBBF-RITPCOANSA-N 0 0 154.169 0.232 10 0 ACAERN CC(=O)C[C@H]1CC[C@@H]1O 575460647 352244008 /nfs/dbraw/zinc/24/40/08/352244008.db2.gz ROFXPTCBBDKMNH-RQJHMYQMSA-N 0 0 128.171 0.736 10 0 ACAERN CC(=O)C[C@@H]1CC[C@@H]1O 575460644 352244015 /nfs/dbraw/zinc/24/40/15/352244015.db2.gz ROFXPTCBBDKMNH-BQBZGAKWSA-N 0 0 128.171 0.736 10 0 ACAERN CC(=O)[C@H](C)N1CC2(COC2)C1 575460800 352244261 /nfs/dbraw/zinc/24/42/61/352244261.db2.gz UJLCVTZFUZVRRK-ZETCQYMHSA-N 0 0 169.224 0.296 10 0 ACAERN FC(F)C1CN(C[C@@H]2CO2)C1 575460687 352244268 /nfs/dbraw/zinc/24/42/68/352244268.db2.gz MVZBVHQRZAZBLY-ZCFIWIBFSA-N 0 0 163.167 0.582 10 0 ACAERN NC(=O)NC[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 575460773 352244278 /nfs/dbraw/zinc/24/42/78/352244278.db2.gz XUDCKZVLUPAFRC-FPFOFBBKSA-N 0 0 190.193 0.946 10 0 ACAERN C[C@](O)(C[C@@H]1CO1)C(F)F 575460744 352244363 /nfs/dbraw/zinc/24/43/63/352244363.db2.gz XBUXTPXUWMLVPO-XINAWCOVSA-N 0 0 152.140 0.791 10 0 ACAERN C[C@](O)(C[C@H]1CO1)C(F)F 575460741 352244406 /nfs/dbraw/zinc/24/44/06/352244406.db2.gz XBUXTPXUWMLVPO-NJGYIYPDSA-N 0 0 152.140 0.791 10 0 ACAERN CC(=O)[C@@H](C)N1CC2(COC2)C1 575460799 352244475 /nfs/dbraw/zinc/24/44/75/352244475.db2.gz UJLCVTZFUZVRRK-SSDOTTSWSA-N 0 0 169.224 0.296 10 0 ACAERN NS(=O)(=O)c1cccc2c1CCO2 575460826 352244564 /nfs/dbraw/zinc/24/45/64/352244564.db2.gz XPOOABCSJWQRPM-UHFFFAOYSA-N 0 0 199.231 0.269 10 0 ACAERN O=C(Nc1ccns1)c1cn[nH]n1 575460722 352244582 /nfs/dbraw/zinc/24/45/82/352244582.db2.gz QRUKURTYXFAHHP-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN FC(F)[C@H]1CCN(c2nn[nH]n2)C1 575460689 352244610 /nfs/dbraw/zinc/24/46/10/352244610.db2.gz OHDWDLCAPNBOAR-BYPYZUCNSA-N 0 0 189.169 0.291 10 0 ACAERN FC(F)[C@@H]1CCN(c2nn[nH]n2)C1 575460692 352244642 /nfs/dbraw/zinc/24/46/42/352244642.db2.gz OHDWDLCAPNBOAR-SCSAIBSYSA-N 0 0 189.169 0.291 10 0 ACAERN NNc1cnc(C2CC2)o1 575460681 352244669 /nfs/dbraw/zinc/24/46/69/352244669.db2.gz VGIPNHVOKDDXQK-UHFFFAOYSA-N 0 0 139.158 0.838 10 0 ACAERN C[C@@](O)(C[C@H]1CO1)C(F)F 575460742 352244752 /nfs/dbraw/zinc/24/47/52/352244752.db2.gz XBUXTPXUWMLVPO-UJURSFKZSA-N 0 0 152.140 0.791 10 0 ACAERN C[C@@](O)(C[C@@H]1CO1)C(F)F 575460731 352244793 /nfs/dbraw/zinc/24/47/93/352244793.db2.gz XBUXTPXUWMLVPO-INEUFUBQSA-N 0 0 152.140 0.791 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@H]1C1(Cl)CC1 575460956 352244918 /nfs/dbraw/zinc/24/49/18/352244918.db2.gz NKEOQCIPJKQTOS-UHNVWZDZSA-N 0 0 195.671 0.435 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]1C1(Cl)CC1 575460952 352244933 /nfs/dbraw/zinc/24/49/33/352244933.db2.gz NKEOQCIPJKQTOS-CRCLSJGQSA-N 0 0 195.671 0.435 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@@H]1C1(Cl)CC1 575460957 352244984 /nfs/dbraw/zinc/24/49/84/352244984.db2.gz NKEOQCIPJKQTOS-WHFBIAKZSA-N 0 0 195.671 0.435 10 0 ACAERN CC1(C)C[C@]1(C)c1n[nH]c(CO)n1 575460871 352245232 /nfs/dbraw/zinc/24/52/32/352245232.db2.gz DUYOYGIJZLXJMK-SECBINFHSA-N 0 0 181.239 0.985 10 0 ACAERN CC1(C)C[C@@]1(C)c1n[nH]c(CO)n1 575460873 352245298 /nfs/dbraw/zinc/24/52/98/352245298.db2.gz DUYOYGIJZLXJMK-VIFPVBQESA-N 0 0 181.239 0.985 10 0 ACAERN Cc1c[nH]c(CNN(C)C)n1 575460955 352245332 /nfs/dbraw/zinc/24/53/32/352245332.db2.gz IWSHXDBDTYPSGY-UHFFFAOYSA-N 0 0 154.217 0.284 10 0 ACAERN O=C1CC(=O)[C@H](c2ccncc2)N1 575460883 352245351 /nfs/dbraw/zinc/24/53/51/352245351.db2.gz ASNFOEGVYULUPP-VIFPVBQESA-N 0 0 176.175 0.212 10 0 ACAERN O=C1CC(=O)[C@@H](c2ccncc2)N1 575460882 352245367 /nfs/dbraw/zinc/24/53/67/352245367.db2.gz ASNFOEGVYULUPP-SECBINFHSA-N 0 0 176.175 0.212 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]1C1(Cl)CC1 575460953 352245431 /nfs/dbraw/zinc/24/54/31/352245431.db2.gz NKEOQCIPJKQTOS-RFZPGFLSSA-N 0 0 195.671 0.435 10 0 ACAERN Cc1cnc(F)nc1-n1cncn1 575460987 352245434 /nfs/dbraw/zinc/24/54/34/352245434.db2.gz ONMHDKOIUKURSE-UHFFFAOYSA-N 0 0 179.158 0.505 10 0 ACAERN COC1([C@@H]2CC(=O)NN2)CCCC1 575461033 352245718 /nfs/dbraw/zinc/24/57/18/352245718.db2.gz RDHVRXVFVRQGPO-ZETCQYMHSA-N 0 0 184.239 0.339 10 0 ACAERN Nc1cnc(F)nc1N1CCCO1 575461114 352245735 /nfs/dbraw/zinc/24/57/35/352245735.db2.gz BDVLHUWFLCWDFK-UHFFFAOYSA-N 0 0 184.174 0.340 10 0 ACAERN O=C([O-])/C=C/C=C/C1C[NH2+]C1 575461032 352245763 /nfs/dbraw/zinc/24/57/63/352245763.db2.gz QRGLWDIKZVQWEY-ZPUQHVIOSA-N 0 0 153.181 0.403 10 0 ACAERN COC1([C@H]2CC(=O)NN2)CCCC1 575461031 352245783 /nfs/dbraw/zinc/24/57/83/352245783.db2.gz RDHVRXVFVRQGPO-SSDOTTSWSA-N 0 0 184.239 0.339 10 0 ACAERN O=C([O-])/C=C/C=C\C1C[NH2+]C1 575461029 352245833 /nfs/dbraw/zinc/24/58/33/352245833.db2.gz QRGLWDIKZVQWEY-HSFFGMMNSA-N 0 0 153.181 0.403 10 0 ACAERN Cn1cncc1C(=O)c1cn[nH]c1 575461157 352245867 /nfs/dbraw/zinc/24/58/67/352245867.db2.gz JTAXQOWIXXPUFM-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN Cn1cnc(-c2nsnc2N)c1 575461122 352245986 /nfs/dbraw/zinc/24/59/86/352245986.db2.gz FETQLNICEBASKK-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CN1CCC[C@H]1c1ncc(N)cn1 575461221 352246387 /nfs/dbraw/zinc/24/63/87/352246387.db2.gz NSOMHOGAVQIMSL-QMMMGPOBSA-N 0 0 178.239 0.826 10 0 ACAERN C[C@H](NC(N)N=O)c1cscn1 575461230 352246436 /nfs/dbraw/zinc/24/64/36/352246436.db2.gz NKKNHETYMYJQRO-BYPYZUCNSA-N 0 0 186.240 0.707 10 0 ACAERN O[C@@H](c1cn[nH]c1)C(F)F 575461198 352246499 /nfs/dbraw/zinc/24/64/99/352246499.db2.gz NGKDQLYUXNQMSF-BYPYZUCNSA-N 0 0 148.112 0.708 10 0 ACAERN Cc1ncc(C(N)=S)n1C 575461212 352246597 /nfs/dbraw/zinc/24/65/97/352246597.db2.gz NKPZFVBYXTZHEW-UHFFFAOYSA-N 0 0 155.226 0.363 10 0 ACAERN CN1CCC[C@@H]1c1ncc(N)cn1 575461219 352246636 /nfs/dbraw/zinc/24/66/36/352246636.db2.gz NSOMHOGAVQIMSL-MRVPVSSYSA-N 0 0 178.239 0.826 10 0 ACAERN C[C@@H](NC(N)N=O)c1cscn1 575461231 352246682 /nfs/dbraw/zinc/24/66/82/352246682.db2.gz NKKNHETYMYJQRO-SCSAIBSYSA-N 0 0 186.240 0.707 10 0 ACAERN NCc1nnc(-c2ccsn2)o1 575461175 352246768 /nfs/dbraw/zinc/24/67/68/352246768.db2.gz LEZQBKXWXHIVCF-UHFFFAOYSA-N 0 0 182.208 0.652 10 0 ACAERN O=C1COC[C@@H]1c1ccsn1 575461291 352246831 /nfs/dbraw/zinc/24/68/31/352246831.db2.gz WDTGGHHOFZCEPG-RXMQYKEDSA-N 0 0 169.205 0.826 10 0 ACAERN CC1(C)OCC[C@@]1(N)c1ncns1 575461181 352246839 /nfs/dbraw/zinc/24/68/39/352246839.db2.gz LZBJUSXVFWRNHA-MRVPVSSYSA-N 0 0 199.279 0.891 10 0 ACAERN O[C@H](c1cn[nH]c1)C(F)F 575461201 352246871 /nfs/dbraw/zinc/24/68/71/352246871.db2.gz NGKDQLYUXNQMSF-SCSAIBSYSA-N 0 0 148.112 0.708 10 0 ACAERN N=C(NN)c1cn2c(n1)CCCC2 575461287 352246893 /nfs/dbraw/zinc/24/68/93/352246893.db2.gz VEYLKLRVCROTQK-UHFFFAOYSA-N 0 0 179.227 0.008 10 0 ACAERN O=C1COC[C@H]1c1ccsn1 575461292 352246931 /nfs/dbraw/zinc/24/69/31/352246931.db2.gz WDTGGHHOFZCEPG-YFKPBYRVSA-N 0 0 169.205 0.826 10 0 ACAERN CC1(C)OCC[C@]1(N)c1ncns1 575461182 352246940 /nfs/dbraw/zinc/24/69/40/352246940.db2.gz LZBJUSXVFWRNHA-QMMMGPOBSA-N 0 0 199.279 0.891 10 0 ACAERN Cn1nc(Cc2nn[nH]n2)cc1Cl 575461293 352246950 /nfs/dbraw/zinc/24/69/50/352246950.db2.gz WNLRXGKRSTVEMG-UHFFFAOYSA-N 0 0 198.617 0.177 10 0 ACAERN Cn1cncc1-c1cnc[nH]c1=O 575461380 352247094 /nfs/dbraw/zinc/24/70/94/352247094.db2.gz BZTMJJNKPXTXBM-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN CO[C@]1(CC(N)=S)CCOC1 575461440 352247149 /nfs/dbraw/zinc/24/71/49/352247149.db2.gz IPRSQKYXCVWKGJ-ZETCQYMHSA-N 0 0 175.253 0.468 10 0 ACAERN c1c(C[C@@H]2CO2)nc2n1CCOC2 575461361 352247239 /nfs/dbraw/zinc/24/72/39/352247239.db2.gz ZPHZVVUMFPXSMT-MRVPVSSYSA-N 0 0 180.207 0.355 10 0 ACAERN CO[C@@]1(CC(N)=S)CCOC1 575461437 352247341 /nfs/dbraw/zinc/24/73/41/352247341.db2.gz IPRSQKYXCVWKGJ-SSDOTTSWSA-N 0 0 175.253 0.468 10 0 ACAERN Cn1cc(N)nc1Br 575461501 352247579 /nfs/dbraw/zinc/24/75/79/352247579.db2.gz QLRALBBRBJGTCY-UHFFFAOYSA-N 0 0 176.017 0.765 10 0 ACAERN c1c(C[C@H]2CO2)nc2n1CCOC2 575461362 352247699 /nfs/dbraw/zinc/24/76/99/352247699.db2.gz ZPHZVVUMFPXSMT-QMMMGPOBSA-N 0 0 180.207 0.355 10 0 ACAERN CC(F)(F)CN[C@@H]1CC[C@H]1O 575461523 352247894 /nfs/dbraw/zinc/24/78/94/352247894.db2.gz PGRWVSCZGRTXOT-PHDIDXHHSA-N 0 0 165.183 0.755 10 0 ACAERN C[C@H]1CC[N@H+](CC(=O)[O-])C[C@H](C)O1 575461535 352247897 /nfs/dbraw/zinc/24/78/97/352247897.db2.gz QWRINWUOHUOVML-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN C[N@@H+]1CC[C@H](c2nc(=N)s[n-]2)C1 575461521 352247927 /nfs/dbraw/zinc/24/79/27/352247927.db2.gz OPGWQLDDMYKFAV-YFKPBYRVSA-N 0 0 184.268 0.370 10 0 ACAERN O[C@@H](c1ccoc1)[C@H]1COCCN1 575461574 352247991 /nfs/dbraw/zinc/24/79/91/352247991.db2.gz CCYSNFNAIZYKPE-BDAKNGLRSA-N 0 0 183.207 0.301 10 0 ACAERN O=C1CC2(CCC(F)(F)CC2)NN1 575461636 352248000 /nfs/dbraw/zinc/24/80/00/352248000.db2.gz LSIGBTQXVVFNGS-UHFFFAOYSA-N 0 0 190.193 0.959 10 0 ACAERN O[C@@H](c1ccoc1)[C@@H]1COCCN1 575461578 352248057 /nfs/dbraw/zinc/24/80/57/352248057.db2.gz CCYSNFNAIZYKPE-IUCAKERBSA-N 0 0 183.207 0.301 10 0 ACAERN C[C@@H]1CC[N@H+](CC(=O)[O-])C[C@@H](C)O1 575461528 352248065 /nfs/dbraw/zinc/24/80/65/352248065.db2.gz QWRINWUOHUOVML-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN O=CNCc1cccc2c1OCC2 575461559 352248105 /nfs/dbraw/zinc/24/81/05/352248105.db2.gz BOAMDBPVEMHZIM-UHFFFAOYSA-N 0 0 177.203 0.868 10 0 ACAERN O[C@H](c1ccoc1)[C@H]1COCCN1 575461580 352248121 /nfs/dbraw/zinc/24/81/21/352248121.db2.gz CCYSNFNAIZYKPE-RKDXNWHRSA-N 0 0 183.207 0.301 10 0 ACAERN O[C@H](c1ccoc1)[C@@H]1COCCN1 575461575 352248168 /nfs/dbraw/zinc/24/81/68/352248168.db2.gz CCYSNFNAIZYKPE-DTWKUNHWSA-N 0 0 183.207 0.301 10 0 ACAERN C[C@H]1CC[N@H+](CC(=O)[O-])C[C@@H](C)O1 575461533 352248311 /nfs/dbraw/zinc/24/83/11/352248311.db2.gz QWRINWUOHUOVML-JGVFFNPUSA-N 0 0 187.239 0.570 10 0 ACAERN C[N@@H+]1CC[C@@H](c2nc(=N)s[n-]2)C1 575461519 352248289 /nfs/dbraw/zinc/24/82/89/352248289.db2.gz OPGWQLDDMYKFAV-RXMQYKEDSA-N 0 0 184.268 0.370 10 0 ACAERN Cn1nncc1NCc1ccsn1 575461775 352248791 /nfs/dbraw/zinc/24/87/91/352248791.db2.gz LCDKMVVJURIXGO-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cc1cc(-n2cncn2)nc(F)n1 575461650 352248738 /nfs/dbraw/zinc/24/87/38/352248738.db2.gz UFECLIPGZGYYOM-UHFFFAOYSA-N 0 0 179.158 0.505 10 0 ACAERN Fc1nc(Cl)nc(-n2cccn2)n1 575461810 352248766 /nfs/dbraw/zinc/24/87/66/352248766.db2.gz SVKZLKWHCDAETJ-UHFFFAOYSA-N 0 0 199.576 0.850 10 0 ACAERN N[C@@H](CN1CCC1)C(F)(F)F 575461749 352248778 /nfs/dbraw/zinc/24/87/78/352248778.db2.gz DDXHZNVYAPKCMG-YFKPBYRVSA-N 0 0 168.162 0.582 10 0 ACAERN COCC(=O)[C@]12COC[C@H]1C2 575461669 352248784 /nfs/dbraw/zinc/24/87/84/352248784.db2.gz ZTOXINCNIMKHBM-HTRCEHHLSA-N 0 0 156.181 0.238 10 0 ACAERN O=C1CC(=O)[C@@]2(CCCC23CC3)N1 575461688 352248825 /nfs/dbraw/zinc/24/88/25/352248825.db2.gz XCMKEMUOZSPILF-SNVBAGLBSA-N 0 0 179.219 0.778 10 0 ACAERN O=C1CC(=O)[C@]2(CCCC23CC3)N1 575461687 352248833 /nfs/dbraw/zinc/24/88/33/352248833.db2.gz XCMKEMUOZSPILF-JTQLQIEISA-N 0 0 179.219 0.778 10 0 ACAERN N[C@H](CN1CCC1)C(F)(F)F 575461747 352248839 /nfs/dbraw/zinc/24/88/39/352248839.db2.gz DDXHZNVYAPKCMG-RXMQYKEDSA-N 0 0 168.162 0.582 10 0 ACAERN COc1cc([C@H]2COCC2=O)sn1 575461694 352248899 /nfs/dbraw/zinc/24/88/99/352248899.db2.gz XMUAJEIZKQFYKR-YFKPBYRVSA-N 0 0 199.231 0.835 10 0 ACAERN NC(=S)NCC1(C(F)F)CC1 575461686 352248950 /nfs/dbraw/zinc/24/89/50/352248950.db2.gz AMMGPLAYDXDBSI-UHFFFAOYSA-N 0 0 180.223 0.865 10 0 ACAERN COCC(=O)[C@@]12COC[C@@H]1C2 575461678 352248956 /nfs/dbraw/zinc/24/89/56/352248956.db2.gz ZTOXINCNIMKHBM-XPUUQOCRSA-N 0 0 156.181 0.238 10 0 ACAERN COc1cc([C@@H]2COCC2=O)sn1 575461693 352249005 /nfs/dbraw/zinc/24/90/05/352249005.db2.gz XMUAJEIZKQFYKR-RXMQYKEDSA-N 0 0 199.231 0.835 10 0 ACAERN Cc1c([C@H]2CC(=O)CO2)cnn1C 575461776 352249031 /nfs/dbraw/zinc/24/90/31/352249031.db2.gz LHVQMECNZBKLQQ-SECBINFHSA-N 0 0 180.207 0.759 10 0 ACAERN Cc1c([C@@H]2CC(=O)CO2)cnn1C 575461778 352249044 /nfs/dbraw/zinc/24/90/44/352249044.db2.gz LHVQMECNZBKLQQ-VIFPVBQESA-N 0 0 180.207 0.759 10 0 ACAERN Cc1csc([C@](C)([NH3+])C(=O)[O-])n1 575461850 352249381 /nfs/dbraw/zinc/24/93/81/352249381.db2.gz YWJSBFORLFAEFT-ZETCQYMHSA-N 0 0 186.236 0.710 10 0 ACAERN Cc1csc([C@@](C)([NH3+])C(=O)[O-])n1 575461848 352249420 /nfs/dbraw/zinc/24/94/20/352249420.db2.gz YWJSBFORLFAEFT-SSDOTTSWSA-N 0 0 186.236 0.710 10 0 ACAERN NC(=S)NCC1SCCS1 575461946 352249436 /nfs/dbraw/zinc/24/94/36/352249436.db2.gz JIEWWQQDOKNTJM-UHFFFAOYSA-N 0 0 194.350 0.626 10 0 ACAERN N#CNC[C@@H]1CCCCS1(=O)=O 575461863 352249445 /nfs/dbraw/zinc/24/94/45/352249445.db2.gz JYIMUCJNDSRHCN-ZETCQYMHSA-N 0 0 188.252 0.024 10 0 ACAERN Cc1ncc(Cn2cc(N)nn2)o1 575461944 352249471 /nfs/dbraw/zinc/24/94/71/352249471.db2.gz HWAWTOFVPGERHW-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN Cc1noc(Cn2cccn2)c1N 575461950 352249539 /nfs/dbraw/zinc/24/95/39/352249539.db2.gz JTTPRGHBKAMREH-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN N#CNCC1SCCS1 575461899 352249580 /nfs/dbraw/zinc/24/95/80/352249580.db2.gz TYPQEWKIWAILBE-UHFFFAOYSA-N 0 0 160.267 0.863 10 0 ACAERN N#CN[C@H]1C=CCC1 575461821 352249589 /nfs/dbraw/zinc/24/95/89/352249589.db2.gz WWTFESBIJXELTF-LURJTMIESA-N 0 0 108.144 0.776 10 0 ACAERN N#CNC[C@H]1CCCCS1(=O)=O 575461862 352249604 /nfs/dbraw/zinc/24/96/04/352249604.db2.gz JYIMUCJNDSRHCN-SSDOTTSWSA-N 0 0 188.252 0.024 10 0 ACAERN Cc1cn(Cc2cc[nH]n2)c(=O)[nH]1 575461951 352249661 /nfs/dbraw/zinc/24/96/61/352249661.db2.gz JWZMWYANDAUPLM-UHFFFAOYSA-N 0 0 178.195 0.669 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nc(=S)n(C)[nH]1 575462114 352250087 /nfs/dbraw/zinc/25/00/87/352250087.db2.gz LFSBPNXEJMYEIO-CRCLSJGQSA-N 0 0 185.252 0.980 10 0 ACAERN O=C1CC(=O)[C@H](CC(F)(F)F)N1 575461984 352250066 /nfs/dbraw/zinc/25/00/66/352250066.db2.gz QUIYOHMJNXVKDQ-VKHMYHEASA-N 0 0 181.113 0.396 10 0 ACAERN CO[C@H]1C[C@H]1c1nc(=S)n(C)[nH]1 575462116 352250072 /nfs/dbraw/zinc/25/00/72/352250072.db2.gz LFSBPNXEJMYEIO-UHNVWZDZSA-N 0 0 185.252 0.980 10 0 ACAERN Cn1nnnc1C(=O)[C@]1(C)C[C@H]1F 575461963 352250073 /nfs/dbraw/zinc/25/00/73/352250073.db2.gz NEVUSIFJLHHRHU-CLZZGJSISA-N 0 0 184.174 0.141 10 0 ACAERN C1CC1[C@@H]1C[C@@]2(CO1)CO2 575462097 352250076 /nfs/dbraw/zinc/25/00/76/352250076.db2.gz NIAZIUZOHDOSNR-JGVFFNPUSA-N 0 0 140.182 0.954 10 0 ACAERN Cn1nnnc1CNc1ccsc1 575462043 352250112 /nfs/dbraw/zinc/25/01/12/352250112.db2.gz DKXUQBKHKJEFBT-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN CO[C@@H]1C[C@H]1c1nc(=S)n(C)[nH]1 575462115 352250120 /nfs/dbraw/zinc/25/01/20/352250120.db2.gz LFSBPNXEJMYEIO-RFZPGFLSSA-N 0 0 185.252 0.980 10 0 ACAERN Cn1nnnc1C(=O)[C@@]1(C)C[C@@H]1F 575461965 352250125 /nfs/dbraw/zinc/25/01/25/352250125.db2.gz NEVUSIFJLHHRHU-FFWSUHOLSA-N 0 0 184.174 0.141 10 0 ACAERN Cn1nnnc1C(=O)[C@@]1(C)C[C@H]1F 575461964 352250136 /nfs/dbraw/zinc/25/01/36/352250136.db2.gz NEVUSIFJLHHRHU-FBCQKBJTSA-N 0 0 184.174 0.141 10 0 ACAERN C1CC1[C@H]1C[C@@]2(CO1)CO2 575462096 352250152 /nfs/dbraw/zinc/25/01/52/352250152.db2.gz NIAZIUZOHDOSNR-HTQZYQBOSA-N 0 0 140.182 0.954 10 0 ACAERN NC(=S)C1(CO)CC1 575461986 352250157 /nfs/dbraw/zinc/25/01/57/352250157.db2.gz TXBSCSLMCMLDSL-UHFFFAOYSA-N 0 0 131.200 0.045 10 0 ACAERN O=C1CC(=O)[C@@H](CC(F)(F)F)N1 575461982 352250244 /nfs/dbraw/zinc/25/02/44/352250244.db2.gz QUIYOHMJNXVKDQ-GSVOUGTGSA-N 0 0 181.113 0.396 10 0 ACAERN C1CC1[C@H]1C[C@]2(CO1)CO2 575462098 352250252 /nfs/dbraw/zinc/25/02/52/352250252.db2.gz NIAZIUZOHDOSNR-SFYZADRCSA-N 0 0 140.182 0.954 10 0 ACAERN C1CC1[C@@H]1C[C@]2(CO1)CO2 575462099 352250295 /nfs/dbraw/zinc/25/02/95/352250295.db2.gz NIAZIUZOHDOSNR-YUMQZZPRSA-N 0 0 140.182 0.954 10 0 ACAERN Cn1nnnc1C(=O)[C@]1(C)C[C@@H]1F 575461966 352250303 /nfs/dbraw/zinc/25/03/03/352250303.db2.gz NEVUSIFJLHHRHU-MHTLYPKNSA-N 0 0 184.174 0.141 10 0 ACAERN COC(=O)NC1(C(N)=S)CC1 575462025 352250324 /nfs/dbraw/zinc/25/03/24/352250324.db2.gz BKNFAQDJNNDWKY-UHFFFAOYSA-N 0 0 174.225 0.161 10 0 ACAERN COC(=O)NCC1CSC1 575462086 352250334 /nfs/dbraw/zinc/25/03/34/352250334.db2.gz YWEYBZSMHPFDJK-UHFFFAOYSA-N 0 0 161.226 0.705 10 0 ACAERN O=c1ccn(Cc2cc[nH]n2)cc1 575462159 352250813 /nfs/dbraw/zinc/25/08/13/352250813.db2.gz WHRMHZNNBAOIKY-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN Cn1nccc1C1N=NC(=O)S1 575462228 352250855 /nfs/dbraw/zinc/25/08/55/352250855.db2.gz COQKGEULWNDFED-UHFFFAOYSA-N 0 0 182.208 0.644 10 0 ACAERN O=C1CCN(C(=O)c2ccsn2)C1 575462217 352250882 /nfs/dbraw/zinc/25/08/82/352250882.db2.gz ZVALXICZLFJRFR-UHFFFAOYSA-N 0 0 196.231 0.558 10 0 ACAERN Fc1cc(Cl)nc2ncnn12 575462157 352251072 /nfs/dbraw/zinc/25/10/72/352251072.db2.gz PXAPWGJSKRFXCA-UHFFFAOYSA-N 0 0 172.550 0.917 10 0 ACAERN CSC1([C@@H]2NC(=O)CC2=O)CC1 575462357 352251519 /nfs/dbraw/zinc/25/15/19/352251519.db2.gz HZQUGLCTXWHTML-SSDOTTSWSA-N 0 0 185.248 0.340 10 0 ACAERN CC(C)=CCCS(N)(=O)=O 575462295 352251532 /nfs/dbraw/zinc/25/15/32/352251532.db2.gz RPBWCEHNJUYLJK-UHFFFAOYSA-N 0 0 163.242 0.631 10 0 ACAERN C[C@H]1CN(C(N)=O)CC[C@@H](C)O1 575462323 352251629 /nfs/dbraw/zinc/25/16/29/352251629.db2.gz YRIRCIYBSACYIZ-RQJHMYQMSA-N 0 0 172.228 0.564 10 0 ACAERN C[C@H]1CCN(C(N)=O)C[C@@H](C)O1 575462321 352251687 /nfs/dbraw/zinc/25/16/87/352251687.db2.gz YRIRCIYBSACYIZ-NKWVEPMBSA-N 0 0 172.228 0.564 10 0 ACAERN Cn1nnnc1C(=O)c1ccco1 575462380 352251732 /nfs/dbraw/zinc/25/17/32/352251732.db2.gz PUJYOBOVDBPXKC-UHFFFAOYSA-N 0 0 178.151 0.034 10 0 ACAERN O=C(c1cncs1)[C@H]1COCCO1 575462590 352252216 /nfs/dbraw/zinc/25/22/16/352252216.db2.gz XFBSOCARVBEJTG-ZCFIWIBFSA-N 0 0 199.231 0.741 10 0 ACAERN Fc1ncc(Cl)c(-n2cncn2)n1 575462318 352251760 /nfs/dbraw/zinc/25/17/60/352251760.db2.gz XYDFEWAHOVKQEQ-UHFFFAOYSA-N 0 0 199.576 0.850 10 0 ACAERN Fc1cncc(N[C@@H]2CNOC2)c1 575462392 352251775 /nfs/dbraw/zinc/25/17/75/352251775.db2.gz SBBCJNMUYDAEEW-MRVPVSSYSA-N 0 0 183.186 0.536 10 0 ACAERN CSC1([C@H]2NC(=O)CC2=O)CC1 575462358 352251785 /nfs/dbraw/zinc/25/17/85/352251785.db2.gz HZQUGLCTXWHTML-ZETCQYMHSA-N 0 0 185.248 0.340 10 0 ACAERN C[C@@H]1CCN(C(N)=O)C[C@@H](C)O1 575462322 352251807 /nfs/dbraw/zinc/25/18/07/352251807.db2.gz YRIRCIYBSACYIZ-RNFRBKRXSA-N 0 0 172.228 0.564 10 0 ACAERN C[C@H]1CCN(C(N)=O)C[C@H](C)O1 575462320 352251823 /nfs/dbraw/zinc/25/18/23/352251823.db2.gz YRIRCIYBSACYIZ-BQBZGAKWSA-N 0 0 172.228 0.564 10 0 ACAERN Fc1cncc(N[C@H]2CNOC2)c1 575462393 352251860 /nfs/dbraw/zinc/25/18/60/352251860.db2.gz SBBCJNMUYDAEEW-QMMMGPOBSA-N 0 0 183.186 0.536 10 0 ACAERN O=C1COC[C@@H]1c1ccoc1 575462638 352252139 /nfs/dbraw/zinc/25/21/39/352252139.db2.gz HHCOATJOMQDVMQ-SSDOTTSWSA-N 0 0 152.149 0.963 10 0 ACAERN NN=c1[nH]ccc2nccnc12 575462537 352252153 /nfs/dbraw/zinc/25/21/53/352252153.db2.gz KUFKFARBTDXQRY-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN Cn1c(N)cnc1Cl 575462632 352252221 /nfs/dbraw/zinc/25/22/21/352252221.db2.gz GIDCPNPHWQHLLL-UHFFFAOYSA-N 0 0 131.566 0.656 10 0 ACAERN O=C1COC[C@H]1c1ccoc1 575462639 352252283 /nfs/dbraw/zinc/25/22/83/352252283.db2.gz HHCOATJOMQDVMQ-ZETCQYMHSA-N 0 0 152.149 0.963 10 0 ACAERN C[C@@H]1COC[C@H]1N(C)C(N)=S 575462641 352252341 /nfs/dbraw/zinc/25/23/41/352252341.db2.gz HKVMHRPLJSVYMG-PHDIDXHHSA-N 0 0 174.269 0.197 10 0 ACAERN NS(=O)(=O)CC[C@H]1CC1(F)F 575462646 352252432 /nfs/dbraw/zinc/25/24/32/352252432.db2.gz JFCWBFZPYAJSRB-BYPYZUCNSA-N 0 0 185.195 0.320 10 0 ACAERN C[C@@H]1COC[C@@H]1N(C)C(N)=S 575462642 352252447 /nfs/dbraw/zinc/25/24/47/352252447.db2.gz HKVMHRPLJSVYMG-RITPCOANSA-N 0 0 174.269 0.197 10 0 ACAERN C[C@H]1COC[C@H]1N(C)C(N)=S 575462640 352252468 /nfs/dbraw/zinc/25/24/68/352252468.db2.gz HKVMHRPLJSVYMG-NTSWFWBYSA-N 0 0 174.269 0.197 10 0 ACAERN O=C(c1cncs1)[C@@H]1COCCO1 575462589 352252477 /nfs/dbraw/zinc/25/24/77/352252477.db2.gz XFBSOCARVBEJTG-LURJTMIESA-N 0 0 199.231 0.741 10 0 ACAERN C[C@H]1COC[C@@H]1N(C)C(N)=S 575462643 352252507 /nfs/dbraw/zinc/25/25/07/352252507.db2.gz HKVMHRPLJSVYMG-WDSKDSINSA-N 0 0 174.269 0.197 10 0 ACAERN NS(=O)(=O)CC[C@@H]1CC1(F)F 575462647 352252530 /nfs/dbraw/zinc/25/25/30/352252530.db2.gz JFCWBFZPYAJSRB-SCSAIBSYSA-N 0 0 185.195 0.320 10 0 ACAERN O=C1C[C@H]([C@H]2CCCCO2)N1 575462816 352252876 /nfs/dbraw/zinc/25/28/76/352252876.db2.gz SFTUDAMOHOHJJG-RNFRBKRXSA-N 0 0 155.197 0.444 10 0 ACAERN O=C1C[C@@H]([C@@H]2CCCCO2)N1 575462807 352252884 /nfs/dbraw/zinc/25/28/84/352252884.db2.gz SFTUDAMOHOHJJG-BQBZGAKWSA-N 0 0 155.197 0.444 10 0 ACAERN C[C@H]1OCC(=O)[C@H]1CC1(O)CCC1 575462680 352252977 /nfs/dbraw/zinc/25/29/77/352252977.db2.gz OOMLKTHVNCILMO-SFYZADRCSA-N 0 0 184.235 0.896 10 0 ACAERN O=C1C[C@@H]([C@H]2CCCCO2)N1 575462812 352252991 /nfs/dbraw/zinc/25/29/91/352252991.db2.gz SFTUDAMOHOHJJG-NKWVEPMBSA-N 0 0 155.197 0.444 10 0 ACAERN Nc1c(Cl)cnn1C1COC1 575462758 352253013 /nfs/dbraw/zinc/25/30/13/352253013.db2.gz LCLGJBLJDREJOL-UHFFFAOYSA-N 0 0 173.603 0.690 10 0 ACAERN C[C@H]1OCC(=O)[C@@H]1CC1(O)CCC1 575462678 352253019 /nfs/dbraw/zinc/25/30/19/352253019.db2.gz OOMLKTHVNCILMO-HTQZYQBOSA-N 0 0 184.235 0.896 10 0 ACAERN C[C@@H]1OCC(=O)[C@@H]1CC1(O)CCC1 575462679 352253020 /nfs/dbraw/zinc/25/30/20/352253020.db2.gz OOMLKTHVNCILMO-JGVFFNPUSA-N 0 0 184.235 0.896 10 0 ACAERN Fc1cccc(N[C@@H]2CNOC2)n1 575462735 352253036 /nfs/dbraw/zinc/25/30/36/352253036.db2.gz FRAGESGWJVKVEL-ZCFIWIBFSA-N 0 0 183.186 0.536 10 0 ACAERN N#CN1CCCC(=O)C1 575462727 352253054 /nfs/dbraw/zinc/25/30/54/352253054.db2.gz RIXWDPBVFVBEPV-UHFFFAOYSA-N 0 0 124.143 0.132 10 0 ACAERN C[C@@H]1OCC(=O)[C@H]1CC1(O)CCC1 575462681 352253082 /nfs/dbraw/zinc/25/30/82/352253082.db2.gz OOMLKTHVNCILMO-YUMQZZPRSA-N 0 0 184.235 0.896 10 0 ACAERN CN(c1cccnc1)c1nn[nH]n1 575462772 352253202 /nfs/dbraw/zinc/25/32/02/352253202.db2.gz PCIBLIQPLWVLTO-UHFFFAOYSA-N 0 0 176.183 0.363 10 0 ACAERN O=C1C[C@H]([C@@H]2CCCCO2)N1 575462817 352253205 /nfs/dbraw/zinc/25/32/05/352253205.db2.gz SFTUDAMOHOHJJG-RQJHMYQMSA-N 0 0 155.197 0.444 10 0 ACAERN COC(=N)c1nc(C)c(C)[nH]1 575462754 352253215 /nfs/dbraw/zinc/25/32/15/352253215.db2.gz JXYSUEIWFQDSMG-UHFFFAOYSA-N 0 0 153.185 0.998 10 0 ACAERN Fc1cccc(N[C@H]2CNOC2)n1 575462734 352253230 /nfs/dbraw/zinc/25/32/30/352253230.db2.gz FRAGESGWJVKVEL-LURJTMIESA-N 0 0 183.186 0.536 10 0 ACAERN Cn1nnnc1-c1ccoc1C=O 575462748 352253313 /nfs/dbraw/zinc/25/33/13/352253313.db2.gz HNKUHFVQIHHQJO-UHFFFAOYSA-N 0 0 178.151 0.283 10 0 ACAERN Cn1nnnc1C(=O)c1cccs1 575462716 352253323 /nfs/dbraw/zinc/25/33/23/352253323.db2.gz DQKWBZPMJDMOPY-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN COC(=N)c1ccc(=O)[nH]c1 575462974 352253592 /nfs/dbraw/zinc/25/35/92/352253592.db2.gz RWUREAJTOAKVHH-UHFFFAOYSA-N 0 0 152.153 0.759 10 0 ACAERN CCc1nc(F)cc(=O)[nH]1 575462898 352253616 /nfs/dbraw/zinc/25/36/16/352253616.db2.gz YRQVBFIMOIJYMJ-UHFFFAOYSA-N 0 0 142.133 0.884 10 0 ACAERN c1nscc1N[C@@H]1CNOC1 575462861 352253628 /nfs/dbraw/zinc/25/36/28/352253628.db2.gz VXYDJEUZHBKXAU-RXMQYKEDSA-N 0 0 171.225 0.458 10 0 ACAERN c1cn(CC[C@@H]2CO2)nn1 575462937 352253666 /nfs/dbraw/zinc/25/36/66/352253666.db2.gz PSNLILGEXSGRIO-ZCFIWIBFSA-N 0 0 139.158 0.067 10 0 ACAERN Fc1nccc(O[C@H]2CCOC2)n1 575462856 352253684 /nfs/dbraw/zinc/25/36/84/352253684.db2.gz GMCPEQKLLOGNII-LURJTMIESA-N 0 0 184.170 0.783 10 0 ACAERN Cn1nnnc1-c1cc(=S)cc[nH]1 575462939 352253711 /nfs/dbraw/zinc/25/37/11/352253711.db2.gz YAHPUMNNTZCGKJ-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN c1nscc1N[C@H]1CNOC1 575462863 352253749 /nfs/dbraw/zinc/25/37/49/352253749.db2.gz VXYDJEUZHBKXAU-YFKPBYRVSA-N 0 0 171.225 0.458 10 0 ACAERN Fc1nccc(O[C@@H]2CCOC2)n1 575462860 352253790 /nfs/dbraw/zinc/25/37/90/352253790.db2.gz GMCPEQKLLOGNII-ZCFIWIBFSA-N 0 0 184.170 0.783 10 0 ACAERN Cn1cc(-n2cccc2C=O)nn1 575462882 352253839 /nfs/dbraw/zinc/25/38/39/352253839.db2.gz HSQRRXHLDNGOJH-UHFFFAOYSA-N 0 0 176.179 0.418 10 0 ACAERN c1cn(CC[C@H]2CO2)nn1 575462936 352253846 /nfs/dbraw/zinc/25/38/46/352253846.db2.gz PSNLILGEXSGRIO-LURJTMIESA-N 0 0 139.158 0.067 10 0 ACAERN NN1C(=S)N=NC1c1ccsn1 575462900 352253870 /nfs/dbraw/zinc/25/38/70/352253870.db2.gz YYYDVXCXVHILDW-UHFFFAOYSA-N 0 0 199.264 0.404 10 0 ACAERN c1cn(Cc2cc[nH]n2)nn1 575462840 352253873 /nfs/dbraw/zinc/25/38/73/352253873.db2.gz VZZVMYFICACBGZ-UHFFFAOYSA-N 0 0 149.157 0.050 10 0 ACAERN Cc1nnc(-c2cccnn2)[nH]1 575463305 352254197 /nfs/dbraw/zinc/25/41/97/352254197.db2.gz CPGVUYRBZPQTPU-UHFFFAOYSA-N 0 0 161.168 0.570 10 0 ACAERN FC1(F)C[C@H]1Cc1nn[nH]n1 575463344 352254332 /nfs/dbraw/zinc/25/43/32/352254332.db2.gz LMTBFCUBFGNKFK-GSVOUGTGSA-N 0 0 160.127 0.397 10 0 ACAERN Cc1nnc(Cn2cc(N)nn2)s1 575463432 352254265 /nfs/dbraw/zinc/25/42/65/352254265.db2.gz CAOIMARUQWGVQJ-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN O=C1CO[C@H](CC(F)(F)F)CN1 575463394 352254274 /nfs/dbraw/zinc/25/42/74/352254274.db2.gz VGUOPNPDADZOFU-SCSAIBSYSA-N 0 0 183.129 0.454 10 0 ACAERN S=c1[nH]nc([C@]23COC[C@H]2C3)[nH]1 575463320 352254349 /nfs/dbraw/zinc/25/43/49/352254349.db2.gz GKUYUTFOGPATJG-CLZZGJSISA-N 0 0 183.236 0.381 10 0 ACAERN FC1(F)C[C@@H]1Cc1nn[nH]n1 575463345 352254371 /nfs/dbraw/zinc/25/43/71/352254371.db2.gz LMTBFCUBFGNKFK-VKHMYHEASA-N 0 0 160.127 0.397 10 0 ACAERN S=c1[nH]nc([C@@]23COC[C@@H]2C3)[nH]1 575463322 352254450 /nfs/dbraw/zinc/25/44/50/352254450.db2.gz GKUYUTFOGPATJG-FFWSUHOLSA-N 0 0 183.236 0.381 10 0 ACAERN Nc1nnnn1-c1cncc(Cl)c1 575463396 352254468 /nfs/dbraw/zinc/25/44/68/352254468.db2.gz VZXDAHYWHVJWIY-UHFFFAOYSA-N 0 0 196.601 0.123 10 0 ACAERN Cc1ncc(C(=O)c2cn[nH]n2)s1 575463351 352254600 /nfs/dbraw/zinc/25/46/00/352254600.db2.gz MQADZFWKSHFUQF-UHFFFAOYSA-N 0 0 194.219 0.801 10 0 ACAERN O=C1CC2(C[C@@H]3CC[C@H](C2)S3)NN1 575463421 352254689 /nfs/dbraw/zinc/25/46/89/352254689.db2.gz AOGYROHYGJAHAD-AVSFMBPQSA-N 0 0 198.291 0.808 10 0 ACAERN Nc1cnc(F)nc1-n1cccn1 575463469 352255082 /nfs/dbraw/zinc/25/50/82/352255082.db2.gz KSAGCDMDADUQBC-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN CC[C@H](C(N)=S)n1ccnn1 575463579 352255107 /nfs/dbraw/zinc/25/51/07/352255107.db2.gz WQQKLFVIOTVZBQ-RXMQYKEDSA-N 0 0 170.241 0.515 10 0 ACAERN CC[C@@H](C(N)=S)n1ccnn1 575463587 352255133 /nfs/dbraw/zinc/25/51/33/352255133.db2.gz WQQKLFVIOTVZBQ-YFKPBYRVSA-N 0 0 170.241 0.515 10 0 ACAERN Cn1cnc(C2N=NC(=O)S2)c1 575463449 352255136 /nfs/dbraw/zinc/25/51/36/352255136.db2.gz GHICGVFJVGHIRW-UHFFFAOYSA-N 0 0 182.208 0.644 10 0 ACAERN O=C1NCCN1[C@@H]1C=CCC1 575463481 352255149 /nfs/dbraw/zinc/25/51/49/352255149.db2.gz LRAIANZMFIRTEZ-SSDOTTSWSA-N 0 0 152.197 0.730 10 0 ACAERN O=C1NCCN1[C@H]1C=CCC1 575463482 352255173 /nfs/dbraw/zinc/25/51/73/352255173.db2.gz LRAIANZMFIRTEZ-ZETCQYMHSA-N 0 0 152.197 0.730 10 0 ACAERN Cc1cc([C@@H]2NC(=O)CC2=O)sn1 575463523 352255221 /nfs/dbraw/zinc/25/52/21/352255221.db2.gz BZTWEVXTKCGAND-MRVPVSSYSA-N 0 0 196.231 0.582 10 0 ACAERN Cn1ncc(C(F)(F)F)c1NN 575463540 352255242 /nfs/dbraw/zinc/25/52/42/352255242.db2.gz CUNIWRLMYWSPHQ-UHFFFAOYSA-N 0 0 180.133 0.725 10 0 ACAERN CN(C)C(=O)NCC1CSC1 575463542 352255309 /nfs/dbraw/zinc/25/53/09/352255309.db2.gz VFPDRDLMQVJVFJ-UHFFFAOYSA-N 0 0 174.269 0.621 10 0 ACAERN Cc1cc([C@H]2NC(=O)CC2=O)sn1 575463524 352255374 /nfs/dbraw/zinc/25/53/74/352255374.db2.gz BZTWEVXTKCGAND-QMMMGPOBSA-N 0 0 196.231 0.582 10 0 ACAERN CO[C@]1(C)C[C@H]1N1CCCNC1=O 575463628 352255909 /nfs/dbraw/zinc/25/59/09/352255909.db2.gz JKYDRCIWULLGFC-VXNVDRBHSA-N 0 0 184.239 0.579 10 0 ACAERN CSC1CCN(c2nn[nH]n2)CC1 575463640 352255927 /nfs/dbraw/zinc/25/59/27/352255927.db2.gz NXPCWOYKHKKOBE-UHFFFAOYSA-N 0 0 199.283 0.532 10 0 ACAERN Cc1cc(=S)n(-c2nncn2C)[nH]1 575463591 352255970 /nfs/dbraw/zinc/25/59/70/352255970.db2.gz XEVIIISTRRZONB-UHFFFAOYSA-N 0 0 195.251 0.598 10 0 ACAERN CO[C@@]1(C)C[C@@H]1N1CCCNC1=O 575463626 352255978 /nfs/dbraw/zinc/25/59/78/352255978.db2.gz JKYDRCIWULLGFC-CBAPKCEASA-N 0 0 184.239 0.579 10 0 ACAERN CCc1nc(OC)nc(=S)[nH]1 575463645 352255998 /nfs/dbraw/zinc/25/59/98/352255998.db2.gz KCJZHKRHKQDBIV-UHFFFAOYSA-N 0 0 171.225 0.731 10 0 ACAERN C1C[C@@H](SC[C@@H]2CO2)CO1 575463702 352256004 /nfs/dbraw/zinc/25/60/04/352256004.db2.gz QPMISFFDDYAPNL-NKWVEPMBSA-N 0 0 160.238 0.907 10 0 ACAERN Nc1cn(Cc2ccns2)nn1 575463698 352256038 /nfs/dbraw/zinc/25/60/38/352256038.db2.gz PGBMJZDTAQJKLQ-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN Cc1c(N)cnn1-c1ccnn1C 575463608 352256061 /nfs/dbraw/zinc/25/60/61/352256061.db2.gz KCUAEUVNCXJIMA-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN CO[C@@]1(C)C[C@H]1N1CCCNC1=O 575463613 352256068 /nfs/dbraw/zinc/25/60/68/352256068.db2.gz JKYDRCIWULLGFC-APPZFPTMSA-N 0 0 184.239 0.579 10 0 ACAERN C1C[C@H](SC[C@H]2CO2)CO1 575463704 352256070 /nfs/dbraw/zinc/25/60/70/352256070.db2.gz QPMISFFDDYAPNL-RQJHMYQMSA-N 0 0 160.238 0.907 10 0 ACAERN C1C[C@@H](SC[C@H]2CO2)CO1 575463703 352256086 /nfs/dbraw/zinc/25/60/86/352256086.db2.gz QPMISFFDDYAPNL-RNFRBKRXSA-N 0 0 160.238 0.907 10 0 ACAERN C1C[C@H](SC[C@@H]2CO2)CO1 575463701 352256113 /nfs/dbraw/zinc/25/61/13/352256113.db2.gz QPMISFFDDYAPNL-BQBZGAKWSA-N 0 0 160.238 0.907 10 0 ACAERN Nc1c(-n2ccnc2)cc[nH]c1=O 575463744 352256129 /nfs/dbraw/zinc/25/61/29/352256129.db2.gz YXVDXWMHBCPDTB-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN CC(C)(F)CCNC(=S)NN 575463718 352256158 /nfs/dbraw/zinc/25/61/58/352256158.db2.gz SOHGWTJYCASANI-UHFFFAOYSA-N 0 0 179.264 0.462 10 0 ACAERN CO[C@]1(C)C[C@@H]1N1CCCNC1=O 575463627 352256181 /nfs/dbraw/zinc/25/61/81/352256181.db2.gz JKYDRCIWULLGFC-IONNQARKSA-N 0 0 184.239 0.579 10 0 ACAERN O=C1COC[C@@H]1c1cncnc1 575463990 352256741 /nfs/dbraw/zinc/25/67/41/352256741.db2.gz KZWBFHQBAXQOGO-SSDOTTSWSA-N 0 0 164.164 0.160 10 0 ACAERN Cn1cncc1C(=O)c1cnns1 575463995 352256831 /nfs/dbraw/zinc/25/68/31/352256831.db2.gz UIUGSIXQIVZCQB-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN O=C1COC[C@H]1c1cncnc1 575463992 352256844 /nfs/dbraw/zinc/25/68/44/352256844.db2.gz KZWBFHQBAXQOGO-ZETCQYMHSA-N 0 0 164.164 0.160 10 0 ACAERN Cc1cn(Cc2ccno2)c(=O)[nH]1 575464003 352256857 /nfs/dbraw/zinc/25/68/57/352256857.db2.gz VUFTUASRJCVOBD-UHFFFAOYSA-N 0 0 179.179 0.933 10 0 ACAERN C/C=C/[C@H](NN)C1CC1 575464219 352257413 /nfs/dbraw/zinc/25/74/13/352257413.db2.gz UIJAEPIYPUDRSS-AIYRYJHASA-N 0 0 126.203 0.804 10 0 ACAERN O[C@@H](c1nc[nH]n1)c1cncs1 575464103 352257434 /nfs/dbraw/zinc/25/74/34/352257434.db2.gz BHVOBUNEEWDQTO-RXMQYKEDSA-N 0 0 182.208 0.343 10 0 ACAERN Nc1cnc(S[C@@H]2CCOC2)nc1 575464066 352257440 /nfs/dbraw/zinc/25/74/40/352257440.db2.gz RJHVDZYLOREBLO-SSDOTTSWSA-N 0 0 197.263 0.940 10 0 ACAERN O=C1CC(=O)[C@H](c2cccnc2)N1 575464150 352257481 /nfs/dbraw/zinc/25/74/81/352257481.db2.gz XTIPVCYFKIDXDG-VIFPVBQESA-N 0 0 176.175 0.212 10 0 ACAERN Clc1nncn1Cc1ncccn1 575464124 352257521 /nfs/dbraw/zinc/25/75/21/352257521.db2.gz DOJHOUUMNMYBTF-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN CCC(F)(F)CNC(N)=S 575464146 352257584 /nfs/dbraw/zinc/25/75/84/352257584.db2.gz XJVWPIUXIBZTAG-UHFFFAOYSA-N 0 0 168.212 0.865 10 0 ACAERN O[C@H](c1nc[nH]n1)c1cncs1 575464104 352257673 /nfs/dbraw/zinc/25/76/73/352257673.db2.gz BHVOBUNEEWDQTO-YFKPBYRVSA-N 0 0 182.208 0.343 10 0 ACAERN Nc1cnc(S[C@H]2CCOC2)nc1 575464067 352257639 /nfs/dbraw/zinc/25/76/39/352257639.db2.gz RJHVDZYLOREBLO-ZETCQYMHSA-N 0 0 197.263 0.940 10 0 ACAERN CCOc1nc(F)ncc1N 575464182 352257653 /nfs/dbraw/zinc/25/76/53/352257653.db2.gz BDOFHEHDNFVXKO-UHFFFAOYSA-N 0 0 157.148 0.597 10 0 ACAERN C/C=C/[C@@H](NN)C1CC1 575464224 352257689 /nfs/dbraw/zinc/25/76/89/352257689.db2.gz UIJAEPIYPUDRSS-TYWZFMJISA-N 0 0 126.203 0.804 10 0 ACAERN NC(=S)c1ccc(NC=O)cn1 575464144 352257690 /nfs/dbraw/zinc/25/76/90/352257690.db2.gz IRVYTYMKTVXZBA-UHFFFAOYSA-N 0 0 181.220 0.284 10 0 ACAERN O=C1CNCN1C1CC(F)(F)C1 575464151 352257730 /nfs/dbraw/zinc/25/77/30/352257730.db2.gz XXSSDONVFXLSCP-UHFFFAOYSA-N 0 0 176.166 0.173 10 0 ACAERN O=C1CC(=O)[C@@H](c2cccnc2)N1 575464149 352257737 /nfs/dbraw/zinc/25/77/37/352257737.db2.gz XTIPVCYFKIDXDG-SECBINFHSA-N 0 0 176.175 0.212 10 0 ACAERN Nc1n[nH]c(-c2cc[nH]n2)c1F 575464081 352257757 /nfs/dbraw/zinc/25/77/57/352257757.db2.gz SFAKCTGYEMKYDV-UHFFFAOYSA-N 0 0 167.147 0.521 10 0 ACAERN CO[C@H]1C[C@H]1c1nn(C)c(N)c1C 575464303 352258351 /nfs/dbraw/zinc/25/83/51/352258351.db2.gz KCELNNPPJLLJBA-RQJHMYQMSA-N 0 0 181.239 0.813 10 0 ACAERN O=C1C[C@H](c2ccncc2Cl)NN1 575464233 352258449 /nfs/dbraw/zinc/25/84/49/352258449.db2.gz ZKAYPIIGXCVLIG-SSDOTTSWSA-N 0 0 197.625 0.801 10 0 ACAERN Cn1ncnc1C(=O)c1ccns1 575464260 352258451 /nfs/dbraw/zinc/25/84/51/352258451.db2.gz HFSGJFPZJXOMIJ-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN Cn1nnnc1C(=O)C(C)(C)F 575464410 352258730 /nfs/dbraw/zinc/25/87/30/352258730.db2.gz PIOHWARKBZDJSG-UHFFFAOYSA-N 0 0 172.163 0.141 10 0 ACAERN O=C1NCCN1Cc1cnccn1 575464456 352258776 /nfs/dbraw/zinc/25/87/76/352258776.db2.gz UAVYDZJRFJMRJW-UHFFFAOYSA-N 0 0 178.195 0.002 10 0 ACAERN CNc1cncc(F)n1 575464455 352258890 /nfs/dbraw/zinc/25/88/90/352258890.db2.gz RJNSIDSVVXEWKM-UHFFFAOYSA-N 0 0 127.122 0.657 10 0 ACAERN C/C=C/C(=O)NCC(C)=O 575464498 352259182 /nfs/dbraw/zinc/25/91/82/352259182.db2.gz ZMQJXTBJHHRHGP-ONEGZZNKSA-N 0 0 141.170 0.268 10 0 ACAERN C[C@H](O)C(=O)C[C@@H]1CC1(F)F 575464667 352259277 /nfs/dbraw/zinc/25/92/77/352259277.db2.gz MQYZJHOIFJHMBD-CRCLSJGQSA-N 0 0 164.151 0.982 10 0 ACAERN Cc1cnnc(F)c1 575464629 352259283 /nfs/dbraw/zinc/25/92/83/352259283.db2.gz XEKRMAJOCBHBSS-UHFFFAOYSA-N 0 0 112.107 0.924 10 0 ACAERN Cc1nc(-n2cccc2)n[nH]1 575464516 352259305 /nfs/dbraw/zinc/25/93/05/352259305.db2.gz LUYFEVMIICFHLP-UHFFFAOYSA-N 0 0 148.169 0.904 10 0 ACAERN Cn1nnnc1-c1cncnc1Cl 575464547 352259314 /nfs/dbraw/zinc/25/93/14/352259314.db2.gz NFGUHVRBFZIIMQ-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN Cc1nccn1[C@H]1CCNC1=O 575464529 352259317 /nfs/dbraw/zinc/25/93/17/352259317.db2.gz XDUUCFDPCLHRHX-ZETCQYMHSA-N 0 0 165.196 0.253 10 0 ACAERN CC(F)(F)CNC#N 575464625 352259321 /nfs/dbraw/zinc/25/93/21/352259321.db2.gz KBPNLANDWFEQGR-UHFFFAOYSA-N 0 0 120.102 0.712 10 0 ACAERN CN(N)c1[nH+]cccc1C(=O)[O-] 575464514 352259346 /nfs/dbraw/zinc/25/93/46/352259346.db2.gz VWBDNDSFCJWJHN-UHFFFAOYSA-N 0 0 167.168 0.090 10 0 ACAERN Cn1cc(NC[C@H]2CC2(F)F)nn1 575464596 352259447 /nfs/dbraw/zinc/25/94/47/352259447.db2.gz HZMXNSTWUYNHRB-RXMQYKEDSA-N 0 0 188.181 0.882 10 0 ACAERN Cn1cc(NC[C@@H]2CC2(F)F)nn1 575464601 352259477 /nfs/dbraw/zinc/25/94/77/352259477.db2.gz HZMXNSTWUYNHRB-YFKPBYRVSA-N 0 0 188.181 0.882 10 0 ACAERN Cc1nccn1[C@@H]1CCNC1=O 575464525 352259485 /nfs/dbraw/zinc/25/94/85/352259485.db2.gz XDUUCFDPCLHRHX-SSDOTTSWSA-N 0 0 165.196 0.253 10 0 ACAERN O=C1COC[C@@H]1c1ccncc1F 575464555 352259631 /nfs/dbraw/zinc/25/96/31/352259631.db2.gz DJAJYKXMPMGBLE-SSDOTTSWSA-N 0 0 181.166 0.904 10 0 ACAERN C[C@@H](O)C(=O)C[C@H]1CC1(F)F 575464675 352259650 /nfs/dbraw/zinc/25/96/50/352259650.db2.gz MQYZJHOIFJHMBD-UHNVWZDZSA-N 0 0 164.151 0.982 10 0 ACAERN C[C@@H](O)C(=O)C[C@@H]1CC1(F)F 575464674 352259728 /nfs/dbraw/zinc/25/97/28/352259728.db2.gz MQYZJHOIFJHMBD-RFZPGFLSSA-N 0 0 164.151 0.982 10 0 ACAERN O=C1COC[C@H]1c1ccncc1F 575464557 352259810 /nfs/dbraw/zinc/25/98/10/352259810.db2.gz DJAJYKXMPMGBLE-ZETCQYMHSA-N 0 0 181.166 0.904 10 0 ACAERN C[C@H](O)C(=O)C[C@H]1CC1(F)F 575464676 352260052 /nfs/dbraw/zinc/26/00/52/352260052.db2.gz MQYZJHOIFJHMBD-WHFBIAKZSA-N 0 0 164.151 0.982 10 0 ACAERN CC(=O)CC(=O)NC1CSC1 575464791 352260066 /nfs/dbraw/zinc/26/00/66/352260066.db2.gz LWROTZGFMKVRSR-UHFFFAOYSA-N 0 0 173.237 0.197 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)c1nnnn1C 575464822 352260069 /nfs/dbraw/zinc/26/00/69/352260069.db2.gz SLIGHJJSRMFNMD-UHNVWZDZSA-N 0 0 166.184 0.049 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)c1nnnn1C 575464821 352260120 /nfs/dbraw/zinc/26/01/20/352260120.db2.gz SLIGHJJSRMFNMD-RFZPGFLSSA-N 0 0 166.184 0.049 10 0 ACAERN Cc1nnccc1C1N=NC(=O)O1 575464738 352260122 /nfs/dbraw/zinc/26/01/22/352260122.db2.gz ZYQOOQXQOQLCEX-UHFFFAOYSA-N 0 0 178.151 0.541 10 0 ACAERN Cn1cncc1-c1cc(=O)[nH]cn1 575464803 352260200 /nfs/dbraw/zinc/26/02/00/352260200.db2.gz PAUMBBKUSQBDQQ-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN C[C@H]1C[C@H]1C(=O)c1nnnn1C 575464820 352260210 /nfs/dbraw/zinc/26/02/10/352260210.db2.gz SLIGHJJSRMFNMD-CRCLSJGQSA-N 0 0 166.184 0.049 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)c1nnnn1C 575464823 352260264 /nfs/dbraw/zinc/26/02/64/352260264.db2.gz SLIGHJJSRMFNMD-WHFBIAKZSA-N 0 0 166.184 0.049 10 0 ACAERN Cn1ccnc1-n1cc(C=O)cn1 575464723 352260335 /nfs/dbraw/zinc/26/03/35/352260335.db2.gz WFIPWKAJQRSCPF-UHFFFAOYSA-N 0 0 176.179 0.418 10 0 ACAERN Cn1cncc1C(=O)CC1OCCO1 575464824 352260340 /nfs/dbraw/zinc/26/03/40/352260340.db2.gz SQYCOMYICTYHOS-UHFFFAOYSA-N 0 0 196.206 0.366 10 0 ACAERN OCCSc1ccnc(F)n1 575464685 352260353 /nfs/dbraw/zinc/26/03/53/352260353.db2.gz ZNDUWHLITMENGL-UHFFFAOYSA-N 0 0 174.200 0.700 10 0 ACAERN Cn1cnnc1[C@H](N)c1ccsn1 575464879 352260696 /nfs/dbraw/zinc/26/06/96/352260696.db2.gz MLTZMNFPAWXJPC-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN Cc1cn(Cc2cnns2)c(=O)[nH]1 575464850 352260762 /nfs/dbraw/zinc/26/07/62/352260762.db2.gz YBLHYJIOYXANPH-UHFFFAOYSA-N 0 0 196.235 0.797 10 0 ACAERN Cn1cnnc1[C@@H](N)c1ccsn1 575464878 352260874 /nfs/dbraw/zinc/26/08/74/352260874.db2.gz MLTZMNFPAWXJPC-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN CS[C@@H]1CCN(c2nn[nH]n2)C1 575464960 352260890 /nfs/dbraw/zinc/26/08/90/352260890.db2.gz RUTXDXUBJOHCEF-RXMQYKEDSA-N 0 0 185.256 0.141 10 0 ACAERN COc1nc(F)nc(OC)n1 575464916 352260991 /nfs/dbraw/zinc/26/09/91/352260991.db2.gz FZHBPGGWXJCTJZ-UHFFFAOYSA-N 0 0 159.120 0.028 10 0 ACAERN CS[C@H]1CCN(c2nn[nH]n2)C1 575464961 352261047 /nfs/dbraw/zinc/26/10/47/352261047.db2.gz RUTXDXUBJOHCEF-YFKPBYRVSA-N 0 0 185.256 0.141 10 0 ACAERN C[C@@H](CF)N1CC[C@@H]1C(=O)[O-] 575465107 352261375 /nfs/dbraw/zinc/26/13/75/352261375.db2.gz SXDJUNDYKRHAIQ-NTSWFWBYSA-N 0 0 161.176 0.503 10 0 ACAERN CC1C[NH+]([C@@H]2CCO[C@@H]2C(=O)[O-])C1 575465129 352261401 /nfs/dbraw/zinc/26/14/01/352261401.db2.gz GXURTDRQBMZUPF-SFYZADRCSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@H](CF)N1CC[C@H]1C(=O)[O-] 575465109 352261449 /nfs/dbraw/zinc/26/14/49/352261449.db2.gz SXDJUNDYKRHAIQ-RITPCOANSA-N 0 0 161.176 0.503 10 0 ACAERN C[C@H](CF)N1CC[C@@H]1C(=O)[O-] 575465108 352261480 /nfs/dbraw/zinc/26/14/80/352261480.db2.gz SXDJUNDYKRHAIQ-PHDIDXHHSA-N 0 0 161.176 0.503 10 0 ACAERN O[C@@H](C1=COCC1)c1cn[nH]c1 575465212 352261641 /nfs/dbraw/zinc/26/16/41/352261641.db2.gz ZTEZECOVYCLZGX-QMMMGPOBSA-N 0 0 166.180 0.747 10 0 ACAERN O=Cc1nnc(-c2cncnc2)s1 575465204 352261659 /nfs/dbraw/zinc/26/16/59/352261659.db2.gz XCIMHNHNAMVFNN-UHFFFAOYSA-N 0 0 192.203 0.808 10 0 ACAERN NC(=S)Cc1ccns1 575465075 352261693 /nfs/dbraw/zinc/26/16/93/352261693.db2.gz BOSUBWPVLVFDRJ-UHFFFAOYSA-N 0 0 158.251 0.972 10 0 ACAERN O[C@H](C1=COCC1)c1cn[nH]c1 575465211 352261706 /nfs/dbraw/zinc/26/17/06/352261706.db2.gz ZTEZECOVYCLZGX-MRVPVSSYSA-N 0 0 166.180 0.747 10 0 ACAERN C[C@@H](CF)N1CC[C@H]1C(=O)[O-] 575465110 352261778 /nfs/dbraw/zinc/26/17/78/352261778.db2.gz SXDJUNDYKRHAIQ-WDSKDSINSA-N 0 0 161.176 0.503 10 0 ACAERN O=C1CC[C@@H](Cc2cnccn2)N1 575465291 352262099 /nfs/dbraw/zinc/26/20/99/352262099.db2.gz UNTWMUIPVROCGO-ZETCQYMHSA-N 0 0 177.207 0.298 10 0 ACAERN Cn1cncc1C(=O)c1ncc[nH]1 575465373 352262114 /nfs/dbraw/zinc/26/21/14/352262114.db2.gz NWJRUTJSLNPGHK-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN Nc1cn(C[C@H]2CC2(F)F)nn1 575465272 352262151 /nfs/dbraw/zinc/26/21/51/352262151.db2.gz RKZRROUPYMIKOR-SCSAIBSYSA-N 0 0 174.154 0.516 10 0 ACAERN O=CN[C@@H]1CO[C@H](C2CC2)C1 575465315 352262312 /nfs/dbraw/zinc/26/23/12/352262312.db2.gz ATFFCDQYBHBOSZ-YUMQZZPRSA-N 0 0 155.197 0.300 10 0 ACAERN O=CN[C@H]1CO[C@H](C2CC2)C1 575465313 352262234 /nfs/dbraw/zinc/26/22/34/352262234.db2.gz ATFFCDQYBHBOSZ-SFYZADRCSA-N 0 0 155.197 0.300 10 0 ACAERN NNCCc1cncc(Cl)c1 575465239 352262308 /nfs/dbraw/zinc/26/23/08/352262308.db2.gz BSIZENGOOQIPNL-UHFFFAOYSA-N 0 0 171.631 0.741 10 0 ACAERN O=CN[C@@H]1CO[C@@H](C2CC2)C1 575465305 352262319 /nfs/dbraw/zinc/26/23/19/352262319.db2.gz ATFFCDQYBHBOSZ-JGVFFNPUSA-N 0 0 155.197 0.300 10 0 ACAERN O=C1N=NC(c2ccsn2)O1 575465303 352262323 /nfs/dbraw/zinc/26/23/23/352262323.db2.gz FVFKGYPHVYHMHU-UHFFFAOYSA-N 0 0 169.165 0.899 10 0 ACAERN O=C(Nc1nc[nH]n1)c1ccns1 575465337 352262369 /nfs/dbraw/zinc/26/23/69/352262369.db2.gz JZZKAPMOBSAIKX-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN Nc1c(NC2CSC2)cc[nH]c1=O 575465226 352262387 /nfs/dbraw/zinc/26/23/87/352262387.db2.gz JGCSXPGCQSAYAT-UHFFFAOYSA-N 0 0 197.263 0.897 10 0 ACAERN O=C([O-])C[NH+]1CC(C(F)F)C1 575465322 352262411 /nfs/dbraw/zinc/26/24/11/352262411.db2.gz XDBYEASAZIAFEW-UHFFFAOYSA-N 0 0 165.139 0.268 10 0 ACAERN CNC(=O)C[C@@H](N)C(F)(F)F 575465287 352262422 /nfs/dbraw/zinc/26/24/22/352262422.db2.gz HHPIWSNXXQUDNA-GSVOUGTGSA-N 0 0 170.134 0.012 10 0 ACAERN O=CN[C@H]1CO[C@@H](C2CC2)C1 575465299 352262456 /nfs/dbraw/zinc/26/24/56/352262456.db2.gz ATFFCDQYBHBOSZ-HTQZYQBOSA-N 0 0 155.197 0.300 10 0 ACAERN O=C1CC[C@H](Cc2cnccn2)N1 575465284 352262484 /nfs/dbraw/zinc/26/24/84/352262484.db2.gz UNTWMUIPVROCGO-SSDOTTSWSA-N 0 0 177.207 0.298 10 0 ACAERN Cc1nn(CCCO)cc1N 575465290 352262505 /nfs/dbraw/zinc/26/25/05/352262505.db2.gz HIVZHRLXKKGWSD-UHFFFAOYSA-N 0 0 155.201 0.156 10 0 ACAERN CNC(=O)C[C@H](N)C(F)(F)F 575465289 352262527 /nfs/dbraw/zinc/26/25/27/352262527.db2.gz HHPIWSNXXQUDNA-VKHMYHEASA-N 0 0 170.134 0.012 10 0 ACAERN Nc1cn(C[C@@H]2CC2(F)F)nn1 575465271 352262529 /nfs/dbraw/zinc/26/25/29/352262529.db2.gz RKZRROUPYMIKOR-BYPYZUCNSA-N 0 0 174.154 0.516 10 0 ACAERN C/C=C/[C@@H](CC)NN 575465516 352262892 /nfs/dbraw/zinc/26/28/92/352262892.db2.gz UHFKGBXQFBPFAY-MXTDHUQFSA-N 0 0 114.192 0.804 10 0 ACAERN CCn1cc(N[C@@H]2CNOC2)cn1 575465412 352263001 /nfs/dbraw/zinc/26/30/01/352263001.db2.gz OTJWXKINNIFUMP-MRVPVSSYSA-N 0 0 182.227 0.218 10 0 ACAERN C1=CCN(Cc2c[nH]cn2)NC1 575465432 352263023 /nfs/dbraw/zinc/26/30/23/352263023.db2.gz NHBLAJOJOCMZOO-UHFFFAOYSA-N 0 0 164.212 0.286 10 0 ACAERN Cn1cc(NCc2cnco2)nn1 575465474 352263156 /nfs/dbraw/zinc/26/31/56/352263156.db2.gz LQITWKZVELRYQG-UHFFFAOYSA-N 0 0 179.183 0.415 10 0 ACAERN CCn1cc(N[C@H]2CNOC2)cn1 575465415 352263215 /nfs/dbraw/zinc/26/32/15/352263215.db2.gz OTJWXKINNIFUMP-QMMMGPOBSA-N 0 0 182.227 0.218 10 0 ACAERN O=c1[nH]ccnc1CC(F)(F)F 575465381 352263223 /nfs/dbraw/zinc/26/32/23/352263223.db2.gz OCSQMOKXYQOQDG-UHFFFAOYSA-N 0 0 178.113 0.875 10 0 ACAERN Cc1c(N[C@@H]2CCOC2)nnn1C 575465525 352263234 /nfs/dbraw/zinc/26/32/34/352263234.db2.gz DNCSHMSBIJWDIT-SSDOTTSWSA-N 0 0 182.227 0.324 10 0 ACAERN C/C=C/[C@H](CC)NN 575465529 352263243 /nfs/dbraw/zinc/26/32/43/352263243.db2.gz UHFKGBXQFBPFAY-QVQDZQDPSA-N 0 0 114.192 0.804 10 0 ACAERN Cc1c(N[C@H]2CCOC2)nnn1C 575465527 352263248 /nfs/dbraw/zinc/26/32/48/352263248.db2.gz DNCSHMSBIJWDIT-ZETCQYMHSA-N 0 0 182.227 0.324 10 0 ACAERN O=c1ccccn1Cc1nc[nH]n1 575465520 352263289 /nfs/dbraw/zinc/26/32/89/352263289.db2.gz BRYOUFFLEYMLJY-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN NC(=S)C1CCS(=O)(=O)CC1 575465656 352263701 /nfs/dbraw/zinc/26/37/01/352263701.db2.gz LGBALUVHVXXUMA-UHFFFAOYSA-N 0 0 193.293 0.097 10 0 ACAERN O=C1COC[C@@H]1c1cscn1 575465664 352263733 /nfs/dbraw/zinc/26/37/33/352263733.db2.gz OFPRDQBXGFZAPD-RXMQYKEDSA-N 0 0 169.205 0.826 10 0 ACAERN O=C1COC[C@H]1c1cscn1 575465671 352264013 /nfs/dbraw/zinc/26/40/13/352264013.db2.gz OFPRDQBXGFZAPD-YFKPBYRVSA-N 0 0 169.205 0.826 10 0 ACAERN Cn1cc(-c2cncnc2Cl)nn1 575465713 352264259 /nfs/dbraw/zinc/26/42/59/352264259.db2.gz SIQWHOICCUQMMA-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN Cn1cncc1[C@@H](N)c1ncc[nH]1 575465774 352264274 /nfs/dbraw/zinc/26/42/74/352264274.db2.gz PWOZHRBTNHKCSW-SSDOTTSWSA-N 0 0 177.211 0.191 10 0 ACAERN Cn1nncc1[C@H](N)c1ccns1 575465823 352264368 /nfs/dbraw/zinc/26/43/68/352264368.db2.gz NFVMPOCSEPEIPO-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Fc1ccnc(Cn2ccnc2)n1 575465696 352264440 /nfs/dbraw/zinc/26/44/40/352264440.db2.gz IUZWZRFJMGUWMA-UHFFFAOYSA-N 0 0 178.170 0.861 10 0 ACAERN Cn1nncc1[C@@H](N)c1ccns1 575465822 352264615 /nfs/dbraw/zinc/26/46/15/352264615.db2.gz NFVMPOCSEPEIPO-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN [NH3+]Cc1c[n-]n([C@H]2CCOC2)c1=O 575465711 352264627 /nfs/dbraw/zinc/26/46/27/352264627.db2.gz ORQCSKFWPDXUHB-ZETCQYMHSA-N 0 0 183.211 0.009 10 0 ACAERN [NH3+]Cc1c[n-]n([C@@H]2CCOC2)c1=O 575465709 352264634 /nfs/dbraw/zinc/26/46/34/352264634.db2.gz ORQCSKFWPDXUHB-SSDOTTSWSA-N 0 0 183.211 0.009 10 0 ACAERN Cn1nccc1-c1cnc(=O)[nH]c1 575465856 352265086 /nfs/dbraw/zinc/26/50/86/352265086.db2.gz VTXROZDWMMXXOG-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN N#CNCc1cnccn1 575465752 352264725 /nfs/dbraw/zinc/26/47/25/352264725.db2.gz LEAFFOARKNMOJJ-UHFFFAOYSA-N 0 0 134.142 0.047 10 0 ACAERN Cn1cncc1[C@H](N)c1ncc[nH]1 575465776 352264780 /nfs/dbraw/zinc/26/47/80/352264780.db2.gz PWOZHRBTNHKCSW-ZETCQYMHSA-N 0 0 177.211 0.191 10 0 ACAERN CC(=O)C[C@H](C)n1ccnn1 575469054 352277838 /nfs/dbraw/zinc/27/78/38/352277838.db2.gz XNKVABSLGWZXHO-LURJTMIESA-N 0 0 153.185 0.818 10 0 ACAERN O=CNC[C@@H]1CC12CC2 575465898 352264970 /nfs/dbraw/zinc/26/49/70/352264970.db2.gz GAPNDOUXLIDXQV-LURJTMIESA-N 0 0 125.171 0.533 10 0 ACAERN Fc1cncc(OC2COC2)n1 575465986 352265137 /nfs/dbraw/zinc/26/51/37/352265137.db2.gz WBACAQKTBINHMT-UHFFFAOYSA-N 0 0 170.143 0.393 10 0 ACAERN COC(=O)c1nc(C)c(F)c(F)n1 575465993 352265168 /nfs/dbraw/zinc/26/51/68/352265168.db2.gz PZDDZRYTMWPXIP-UHFFFAOYSA-N 0 0 188.133 0.850 10 0 ACAERN Fc1ccc(N[C@@H]2CNOC2)cn1 575465880 352265176 /nfs/dbraw/zinc/26/51/76/352265176.db2.gz BFIMXQHVLXYOOU-SSDOTTSWSA-N 0 0 183.186 0.536 10 0 ACAERN O=CNC1(C(F)F)CC1 575465962 352265238 /nfs/dbraw/zinc/26/52/38/352265238.db2.gz MRJJEIRVJNBMID-UHFFFAOYSA-N 0 0 135.113 0.530 10 0 ACAERN O=CNC[C@H]1CC12CC2 575465899 352265340 /nfs/dbraw/zinc/26/53/40/352265340.db2.gz GAPNDOUXLIDXQV-ZCFIWIBFSA-N 0 0 125.171 0.533 10 0 ACAERN Cc1cccn1Cc1nc[nH]n1 575465889 352265348 /nfs/dbraw/zinc/26/53/48/352265348.db2.gz CGDUFOOXKAGBGI-UHFFFAOYSA-N 0 0 162.196 0.963 10 0 ACAERN Fc1ccc(N[C@H]2CNOC2)cn1 575465881 352265534 /nfs/dbraw/zinc/26/55/34/352265534.db2.gz BFIMXQHVLXYOOU-ZETCQYMHSA-N 0 0 183.186 0.536 10 0 ACAERN Cn1cncc1C(=O)c1csnn1 575466055 352265753 /nfs/dbraw/zinc/26/57/53/352265753.db2.gz CSBAUROHCLDRDG-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@H+]1[C@H]1CC[C@H]1O 575466119 352265851 /nfs/dbraw/zinc/26/58/51/352265851.db2.gz QNDOZFIAGVFBOX-BIIVOSGPSA-N 0 0 185.223 0.059 10 0 ACAERN O=c1cc(NCC2CSC2)nc[nH]1 575466129 352265870 /nfs/dbraw/zinc/26/58/70/352265870.db2.gz SAFRBLKJXLUYKI-UHFFFAOYSA-N 0 0 197.263 0.957 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@H+]1[C@H]1CC[C@@H]1O 575466121 352265905 /nfs/dbraw/zinc/26/59/05/352265905.db2.gz QNDOZFIAGVFBOX-FXQIFTODSA-N 0 0 185.223 0.059 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@H+]1[C@@H]1CC[C@@H]1O 575466120 352265967 /nfs/dbraw/zinc/26/59/67/352265967.db2.gz QNDOZFIAGVFBOX-CSMHCCOUSA-N 0 0 185.223 0.059 10 0 ACAERN Nc1ccc(CN2CCCO2)nc1 575466112 352266015 /nfs/dbraw/zinc/26/60/15/352266015.db2.gz NEGSZEZLVLVOEA-UHFFFAOYSA-N 0 0 179.223 0.801 10 0 ACAERN COc1c(F)nc[nH]c1=O 575466016 352266125 /nfs/dbraw/zinc/26/61/25/352266125.db2.gz VOTKZUJUOCKURQ-UHFFFAOYSA-N 0 0 144.105 0.330 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@H+]1[C@@H]1CC[C@H]1O 575466122 352266228 /nfs/dbraw/zinc/26/62/28/352266228.db2.gz QNDOZFIAGVFBOX-GJMOJQLCSA-N 0 0 185.223 0.059 10 0 ACAERN Nc1c([C@H]2CCCCO2)ncn1N 575466391 352266425 /nfs/dbraw/zinc/26/64/25/352266425.db2.gz MJHVPYXAPIMURS-ZCFIWIBFSA-N 0 0 182.227 0.421 10 0 ACAERN Nc1c([C@@H]2CCCCO2)ncn1N 575466390 352266470 /nfs/dbraw/zinc/26/64/70/352266470.db2.gz MJHVPYXAPIMURS-LURJTMIESA-N 0 0 182.227 0.421 10 0 ACAERN CC(=O)C(C)(C)n1cc(N)cn1 575466192 352266481 /nfs/dbraw/zinc/26/64/81/352266481.db2.gz MIZDNSIHXFVGAC-UHFFFAOYSA-N 0 0 167.212 0.789 10 0 ACAERN O=C1COC[C@@H]1c1cnccn1 575466205 352266590 /nfs/dbraw/zinc/26/65/90/352266590.db2.gz SJMWQUCQSQZRFL-ZCFIWIBFSA-N 0 0 164.164 0.160 10 0 ACAERN COC(=O)N[C@@H]1C[C@]1(C)OC 575466179 352266709 /nfs/dbraw/zinc/26/67/09/352266709.db2.gz ZUWDIQCUKABYFQ-VDTYLAMSSA-N 0 0 159.185 0.520 10 0 ACAERN Cc1nc(C2(N)COC2)sc1C 575466215 352266964 /nfs/dbraw/zinc/26/69/64/352266964.db2.gz XPARHWQWMNLHKS-UHFFFAOYSA-N 0 0 184.264 0.944 10 0 ACAERN O=C1COC[C@H]1c1cnccn1 575466204 352266985 /nfs/dbraw/zinc/26/69/85/352266985.db2.gz SJMWQUCQSQZRFL-LURJTMIESA-N 0 0 164.164 0.160 10 0 ACAERN Cn1cnnc1-c1ccnc(Cl)n1 575466373 352267003 /nfs/dbraw/zinc/26/70/03/352267003.db2.gz HZXMOYGVBLFHJX-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN Cn1cc(C=O)nc1Br 575466656 352267198 /nfs/dbraw/zinc/26/71/98/352267198.db2.gz XIVAMYJMANTHER-UHFFFAOYSA-N 0 0 189.012 0.995 10 0 ACAERN NC(=O)NC(=O)c1cc(Cl)c[nH]1 575466571 352267284 /nfs/dbraw/zinc/26/72/84/352267284.db2.gz COJKMKPABZZXQO-UHFFFAOYSA-N 0 0 187.586 0.477 10 0 ACAERN c1cn(Cc2ncc[nH]2)nn1 575466621 352267528 /nfs/dbraw/zinc/26/75/28/352267528.db2.gz MRKFDPBSJZTUIJ-UHFFFAOYSA-N 0 0 149.157 0.050 10 0 ACAERN CN(CC(C)(F)F)C(N)=O 575466817 352268122 /nfs/dbraw/zinc/26/81/22/352268122.db2.gz APZQFQHOKKLVQT-UHFFFAOYSA-N 0 0 152.144 0.652 10 0 ACAERN Cn1cc([C@@H]2COCC2=O)cn1 575466786 352268006 /nfs/dbraw/zinc/26/80/06/352268006.db2.gz XAYBMGJNCYMPQL-ZETCQYMHSA-N 0 0 166.180 0.103 10 0 ACAERN Cc1csc([C@H]2CC(=O)NN2)n1 575466804 352268083 /nfs/dbraw/zinc/26/80/83/352268083.db2.gz HRECLMKXYROYBB-RXMQYKEDSA-N 0 0 183.236 0.517 10 0 ACAERN Cn1cc([C@H]2COCC2=O)cn1 575466785 352268117 /nfs/dbraw/zinc/26/81/17/352268117.db2.gz XAYBMGJNCYMPQL-SSDOTTSWSA-N 0 0 166.180 0.103 10 0 ACAERN Cn1cncc1-c1cc[nH]c(=O)n1 575466769 352268126 /nfs/dbraw/zinc/26/81/26/352268126.db2.gz OXUDCQLCQWJBSE-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN O=C1C[C@@H](c2cscn2)NN1 575466853 352268182 /nfs/dbraw/zinc/26/81/82/352268182.db2.gz RMVQFZYFYRABQB-BYPYZUCNSA-N 0 0 169.209 0.209 10 0 ACAERN Cc1csc([C@@H]2CC(=O)NN2)n1 575466805 352268195 /nfs/dbraw/zinc/26/81/95/352268195.db2.gz HRECLMKXYROYBB-YFKPBYRVSA-N 0 0 183.236 0.517 10 0 ACAERN NC(=O)Nc1cnsc1 575466844 352268237 /nfs/dbraw/zinc/26/82/37/352268237.db2.gz QATJQDAYOQRVOP-UHFFFAOYSA-N 0 0 143.171 0.634 10 0 ACAERN O=c1[nH]ccnc1N1CC[C@@H](F)C1 575466816 352268265 /nfs/dbraw/zinc/26/82/65/352268265.db2.gz AKULIBZDDHAXHQ-ZCFIWIBFSA-N 0 0 183.186 0.318 10 0 ACAERN Nc1cncnc1N1CC[C@@H](F)C1 575466741 352268318 /nfs/dbraw/zinc/26/83/18/352268318.db2.gz FJIBRYXQKTZWMY-ZCFIWIBFSA-N 0 0 182.202 0.607 10 0 ACAERN O=c1[nH]ccnc1N1CC[C@H](F)C1 575466815 352268364 /nfs/dbraw/zinc/26/83/64/352268364.db2.gz AKULIBZDDHAXHQ-LURJTMIESA-N 0 0 183.186 0.318 10 0 ACAERN O=C(Nc1csnn1)c1cn[nH]c1 575466843 352268412 /nfs/dbraw/zinc/26/84/12/352268412.db2.gz NMXFYQDEXALQJX-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN Nc1cncnc1N1CC[C@H](F)C1 575466740 352268417 /nfs/dbraw/zinc/26/84/17/352268417.db2.gz FJIBRYXQKTZWMY-LURJTMIESA-N 0 0 182.202 0.607 10 0 ACAERN N[C@H](c1cccnn1)c1ccns1 575466833 352268439 /nfs/dbraw/zinc/26/84/39/352268439.db2.gz DIHXKNDCJFFASO-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN N[C@@H](c1cccnn1)c1ccns1 575466836 352268467 /nfs/dbraw/zinc/26/84/67/352268467.db2.gz DIHXKNDCJFFASO-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN COc1ncc([C@@H]2COCC2=O)s1 575466932 352268704 /nfs/dbraw/zinc/26/87/04/352268704.db2.gz HHUIQHQNPINDAF-RXMQYKEDSA-N 0 0 199.231 0.835 10 0 ACAERN CN(CC1(C)CC1)C(N)N=N 575466913 352268706 /nfs/dbraw/zinc/26/87/06/352268706.db2.gz CNBAYFSBWALSOG-UHFFFAOYSA-N 0 0 156.233 0.116 10 0 ACAERN Cc1nc([C@H](C)NN)[nH]c1C 575466906 352268759 /nfs/dbraw/zinc/26/87/59/352268759.db2.gz ZQQIXBLERCHCOE-LURJTMIESA-N 0 0 154.217 0.551 10 0 ACAERN Cc1cncc(N[C@@H]2CNOC2)c1 575466890 352268832 /nfs/dbraw/zinc/26/88/32/352268832.db2.gz UKDZNNDDZANZGY-SECBINFHSA-N 0 0 179.223 0.705 10 0 ACAERN COCc1nnc(C=O)s1 575466892 352268857 /nfs/dbraw/zinc/26/88/57/352268857.db2.gz WAFFSCUSZDILPT-UHFFFAOYSA-N 0 0 158.182 0.497 10 0 ACAERN O=C1C[C@H](c2cscn2)NN1 575466858 352268888 /nfs/dbraw/zinc/26/88/88/352268888.db2.gz RMVQFZYFYRABQB-SCSAIBSYSA-N 0 0 169.209 0.209 10 0 ACAERN Cc1nc([C@@H](C)NN)[nH]c1C 575466907 352268941 /nfs/dbraw/zinc/26/89/41/352268941.db2.gz ZQQIXBLERCHCOE-ZCFIWIBFSA-N 0 0 154.217 0.551 10 0 ACAERN COc1ncc([C@H]2COCC2=O)s1 575466933 352269015 /nfs/dbraw/zinc/26/90/15/352269015.db2.gz HHUIQHQNPINDAF-YFKPBYRVSA-N 0 0 199.231 0.835 10 0 ACAERN C[C@@H](CF)n1c(N)cc(=O)[nH]c1=O 575466917 352269054 /nfs/dbraw/zinc/26/90/54/352269054.db2.gz DIZDJFVMJVKGBB-BYPYZUCNSA-N 0 0 187.174 0.062 10 0 ACAERN Cc1cncc(N[C@H]2CNOC2)c1 575466891 352269110 /nfs/dbraw/zinc/26/91/10/352269110.db2.gz UKDZNNDDZANZGY-VIFPVBQESA-N 0 0 179.223 0.705 10 0 ACAERN C[C@H](CF)n1c(N)cc(=O)[nH]c1=O 575466918 352269118 /nfs/dbraw/zinc/26/91/18/352269118.db2.gz DIZDJFVMJVKGBB-SCSAIBSYSA-N 0 0 187.174 0.062 10 0 ACAERN Cn1cncc1[C@H](N)c1csnn1 575466873 352269138 /nfs/dbraw/zinc/26/91/38/352269138.db2.gz MCDRRUMJENSNCU-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1cncc1[C@@H](N)c1csnn1 575466877 352269224 /nfs/dbraw/zinc/26/92/24/352269224.db2.gz MCDRRUMJENSNCU-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN O=c1cc(C2(Cl)CC2)[nH][nH]1 575467040 352269541 /nfs/dbraw/zinc/26/95/41/352269541.db2.gz OQQFOUAKGPDXSL-UHFFFAOYSA-N 0 0 158.588 0.634 10 0 ACAERN C[C@@]1(c2ccncn2)CC(=O)CO1 575467100 352269604 /nfs/dbraw/zinc/26/96/04/352269604.db2.gz WAEFTHVWTKZSMM-VIFPVBQESA-N 0 0 178.191 0.681 10 0 ACAERN NS(=O)(=O)C1(C/C=C/Cl)CC1 575467133 352269710 /nfs/dbraw/zinc/26/97/10/352269710.db2.gz CTUIPHSJEPKSSI-ORCRQEGFSA-N 0 0 195.671 0.950 10 0 ACAERN C[C@]1(c2ccncn2)CC(=O)CO1 575467096 352269727 /nfs/dbraw/zinc/26/97/27/352269727.db2.gz WAEFTHVWTKZSMM-SECBINFHSA-N 0 0 178.191 0.681 10 0 ACAERN Cn1cc(NCC2=CCSC2)nn1 575467050 352269811 /nfs/dbraw/zinc/26/98/11/352269811.db2.gz KLSKYNHGHFLHSC-UHFFFAOYSA-N 0 0 196.279 0.900 10 0 ACAERN Cn1cncc1[C@H](N)c1cnsn1 575467157 352269851 /nfs/dbraw/zinc/26/98/51/352269851.db2.gz MDPJLOBHCGNALB-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN Cn1cncc1[C@@H](N)c1cnsn1 575467158 352270005 /nfs/dbraw/zinc/27/00/05/352270005.db2.gz MDPJLOBHCGNALB-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN Cc1nnc(C[C@@H]2COCC2=O)s1 575467199 352270281 /nfs/dbraw/zinc/27/02/81/352270281.db2.gz YWGWPXYQVOCLFT-ZCFIWIBFSA-N 0 0 198.247 0.605 10 0 ACAERN c1cc(CNC2COC2)ns1 575467274 352270288 /nfs/dbraw/zinc/27/02/88/352270288.db2.gz JFKSSNHZOGDWNF-UHFFFAOYSA-N 0 0 170.237 0.632 10 0 ACAERN O=c1ccccn1Cc1cc[nH]n1 575467299 352270302 /nfs/dbraw/zinc/27/03/02/352270302.db2.gz TUALICVIMXMUPV-UHFFFAOYSA-N 0 0 175.191 0.620 10 0 ACAERN CC(C)[NH2+][C@H]1C[C@H](C(=O)[O-])C1 575467227 352270335 /nfs/dbraw/zinc/27/03/35/352270335.db2.gz NCRLZLSNHZJPEJ-LJGSYFOKSA-N 0 0 157.213 0.848 10 0 ACAERN c1nscc1NC1COC1 575467188 352270391 /nfs/dbraw/zinc/27/03/91/352270391.db2.gz WKUMCUMXXRKDQR-UHFFFAOYSA-N 0 0 156.210 0.954 10 0 ACAERN Cn1ncc(-n2cc(N)nn2)c1Cl 575467340 352270477 /nfs/dbraw/zinc/27/04/77/352270477.db2.gz FLJZNWHKKYOOPQ-UHFFFAOYSA-N 0 0 198.617 0.236 10 0 ACAERN Cc1nnc(C[C@H]2COCC2=O)s1 575467198 352270483 /nfs/dbraw/zinc/27/04/83/352270483.db2.gz YWGWPXYQVOCLFT-LURJTMIESA-N 0 0 198.247 0.605 10 0 ACAERN CCC(=O)CN1CC(C)C1 575467191 352270488 /nfs/dbraw/zinc/27/04/88/352270488.db2.gz YEAAZBSXHBNXRV-UHFFFAOYSA-N 0 0 141.214 0.917 10 0 ACAERN Cc1ncsc1C1(N)COC1 575467339 352270622 /nfs/dbraw/zinc/27/06/22/352270622.db2.gz FKWCYASGGMRVID-UHFFFAOYSA-N 0 0 170.237 0.636 10 0 ACAERN Cn1ncc(CNc2cnsc2)n1 575467452 352270990 /nfs/dbraw/zinc/27/09/90/352270990.db2.gz NGDDGEDYCQVGOG-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN O=Cc1cnc(-c2cncnc2)o1 575467412 352271065 /nfs/dbraw/zinc/27/10/65/352271065.db2.gz ZQFXLNYQPOYXHK-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN Cn1ncc(-c2ncc(C=O)o2)n1 575467373 352271111 /nfs/dbraw/zinc/27/11/11/352271111.db2.gz MZFFPSMZLAEOJC-UHFFFAOYSA-N 0 0 178.151 0.283 10 0 ACAERN CN(N)c1ccnc(F)c1 575467397 352271138 /nfs/dbraw/zinc/27/11/38/352271138.db2.gz VXCFNKWKBSBCBJ-UHFFFAOYSA-N 0 0 141.149 0.531 10 0 ACAERN Cc1noc(CS(C)(=O)=O)c1N 575467445 352271144 /nfs/dbraw/zinc/27/11/44/352271144.db2.gz LPPZDALJBVAELF-UHFFFAOYSA-N 0 0 190.224 0.110 10 0 ACAERN N/C=C1\NNC(=O)c2ccccc21 575467398 352271167 /nfs/dbraw/zinc/27/11/67/352271167.db2.gz WLXDOVQXJVDVQJ-YVMONPNESA-N 0 0 175.191 0.192 10 0 ACAERN Cc1noc(Cn2ccnc2)c1N 575467362 352271269 /nfs/dbraw/zinc/27/12/69/352271269.db2.gz KAVMKAKXBCCGLH-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN CO[C@@]1(C)C[C@H]1N1CCC(=O)CC1 575467500 352271285 /nfs/dbraw/zinc/27/12/85/352271285.db2.gz FIFYATMVPBDCLB-ZJUUUORDSA-N 0 0 183.251 0.829 10 0 ACAERN CO[C@]1(C)C[C@H]1N1CCC(=O)CC1 575467497 352271401 /nfs/dbraw/zinc/27/14/01/352271401.db2.gz FIFYATMVPBDCLB-NXEZZACHSA-N 0 0 183.251 0.829 10 0 ACAERN CO[C@]1(C)C[C@@H]1N1CCC(=O)CC1 575467499 352271432 /nfs/dbraw/zinc/27/14/32/352271432.db2.gz FIFYATMVPBDCLB-VHSXEESVSA-N 0 0 183.251 0.829 10 0 ACAERN Fc1cncc(N2CCCN2)n1 575467474 352271442 /nfs/dbraw/zinc/27/14/42/352271442.db2.gz UUYAVDJAPXIIDK-UHFFFAOYSA-N 0 0 168.175 0.330 10 0 ACAERN CO[C@@]1(C)C[C@@H]1N1CCC(=O)CC1 575467498 352271503 /nfs/dbraw/zinc/27/15/03/352271503.db2.gz FIFYATMVPBDCLB-UWVGGRQHSA-N 0 0 183.251 0.829 10 0 ACAERN NS(=O)(=O)C1CCC(F)(F)CC1 575467640 352271733 /nfs/dbraw/zinc/27/17/33/352271733.db2.gz MEBIJVCCMYLFGJ-UHFFFAOYSA-N 0 0 199.222 0.853 10 0 ACAERN O[C@H](c1ncc[nH]1)C(F)F 575467560 352271737 /nfs/dbraw/zinc/27/17/37/352271737.db2.gz BAKHNFHQWZIPAI-VKHMYHEASA-N 0 0 148.112 0.708 10 0 ACAERN O=C1C[C@@H]([C@@H]2CCSC2)NN1 575467581 352271757 /nfs/dbraw/zinc/27/17/57/352271757.db2.gz LCQJBNOETPBFKG-RITPCOANSA-N 0 0 172.253 0.133 10 0 ACAERN O=C1C[C@H]([C@@H]2CCSC2)NN1 575467580 352271759 /nfs/dbraw/zinc/27/17/59/352271759.db2.gz LCQJBNOETPBFKG-PHDIDXHHSA-N 0 0 172.253 0.133 10 0 ACAERN O[C@@H](c1ncc[nH]1)C(F)F 575467559 352271782 /nfs/dbraw/zinc/27/17/82/352271782.db2.gz BAKHNFHQWZIPAI-GSVOUGTGSA-N 0 0 148.112 0.708 10 0 ACAERN Cc1nc(C2(N)COC2)cs1 575467609 352271793 /nfs/dbraw/zinc/27/17/93/352271793.db2.gz VKJLLCTZFWCNBP-UHFFFAOYSA-N 0 0 170.237 0.636 10 0 ACAERN Cc1occc1[C@@H]1NNC(=O)[C@H]1C 575467620 352271819 /nfs/dbraw/zinc/27/18/19/352271819.db2.gz YSZFSKXZSSYWEN-YLWLKBPMSA-N 0 0 180.207 0.900 10 0 ACAERN O=C1C[C@H]([C@H]2CCSC2)NN1 575467579 352271826 /nfs/dbraw/zinc/27/18/26/352271826.db2.gz LCQJBNOETPBFKG-NTSWFWBYSA-N 0 0 172.253 0.133 10 0 ACAERN O=C1C[C@@H]([C@H]2CCSC2)NN1 575467582 352271836 /nfs/dbraw/zinc/27/18/36/352271836.db2.gz LCQJBNOETPBFKG-WDSKDSINSA-N 0 0 172.253 0.133 10 0 ACAERN Cc1occc1[C@H]1NNC(=O)[C@H]1C 575467618 352271919 /nfs/dbraw/zinc/27/19/19/352271919.db2.gz YSZFSKXZSSYWEN-XNCJUZBTSA-N 0 0 180.207 0.900 10 0 ACAERN Cn1cncc1-c1cnc(=O)[nH]c1 575467525 352271938 /nfs/dbraw/zinc/27/19/38/352271938.db2.gz LWJUAVXBPGINDJ-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1occc1[C@@H]1NNC(=O)[C@@H]1C 575467617 352271942 /nfs/dbraw/zinc/27/19/42/352271942.db2.gz YSZFSKXZSSYWEN-SVGQVSJJSA-N 0 0 180.207 0.900 10 0 ACAERN Cn1cnnc1-c1cc(Cl)ncn1 575467536 352272008 /nfs/dbraw/zinc/27/20/08/352272008.db2.gz PRMLWDMOIJDIAB-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN c1cnn(Cc2cc[nH]n2)c1 575467680 352272119 /nfs/dbraw/zinc/27/21/19/352272119.db2.gz DQALTRUSIKDJEU-UHFFFAOYSA-N 0 0 148.169 0.655 10 0 ACAERN Cc1occc1[C@H]1NNC(=O)[C@@H]1C 575467619 352272127 /nfs/dbraw/zinc/27/21/27/352272127.db2.gz YSZFSKXZSSYWEN-XRGYYRRGSA-N 0 0 180.207 0.900 10 0 ACAERN Cc1ncsc1C(=O)c1cn[nH]n1 575467753 352272518 /nfs/dbraw/zinc/27/25/18/352272518.db2.gz SINUNRUPCPXOIE-UHFFFAOYSA-N 0 0 194.219 0.801 10 0 ACAERN Cn1cc(N)c(S[C@H]2CCOC2)n1 575467780 352272566 /nfs/dbraw/zinc/27/25/66/352272566.db2.gz ZABHMVSZBMAKPA-LURJTMIESA-N 0 0 199.279 0.883 10 0 ACAERN COCC(=O)c1cccnn1 575467785 352272707 /nfs/dbraw/zinc/27/27/07/352272707.db2.gz ZZUOEUIDBZRDFR-UHFFFAOYSA-N 0 0 152.153 0.306 10 0 ACAERN Cc1cc(F)n2ncnc2n1 575467993 352272753 /nfs/dbraw/zinc/27/27/53/352272753.db2.gz ISQWBPGZJZTAIN-UHFFFAOYSA-N 0 0 152.132 0.572 10 0 ACAERN COc1nc(F)nc(Cl)n1 575467761 352272771 /nfs/dbraw/zinc/27/27/71/352272771.db2.gz VMLQLPKMSJOIRP-UHFFFAOYSA-N 0 0 163.539 0.673 10 0 ACAERN CCn1ccnc1[C@H]1CC(=O)CO1 575467740 352272839 /nfs/dbraw/zinc/27/28/39/352272839.db2.gz RBNYLFDAEQGYQZ-MRVPVSSYSA-N 0 0 180.207 0.934 10 0 ACAERN CCn1ccnc1[C@@H]1CC(=O)CO1 575467741 352272880 /nfs/dbraw/zinc/27/28/80/352272880.db2.gz RBNYLFDAEQGYQZ-QMMMGPOBSA-N 0 0 180.207 0.934 10 0 ACAERN Cn1c(CCCO)cnc1Cl 575467777 352272884 /nfs/dbraw/zinc/27/28/84/352272884.db2.gz YRVQQJPKIALRJF-UHFFFAOYSA-N 0 0 174.631 0.998 10 0 ACAERN COc1cccnc1C1(N)COC1 575467742 352272931 /nfs/dbraw/zinc/27/29/31/352272931.db2.gz RBVBOJUDBHQYOZ-UHFFFAOYSA-N 0 0 180.207 0.274 10 0 ACAERN CC[C@H]1COC[C@H]1NC#N 575468138 352273319 /nfs/dbraw/zinc/27/33/19/352273319.db2.gz YVKZPGKFOFIPGC-NKWVEPMBSA-N 0 0 140.186 0.482 10 0 ACAERN C[C@@H]1SCC[C@]12NC(=O)CC2=O 575468109 352273360 /nfs/dbraw/zinc/27/33/60/352273360.db2.gz QXMMZHVVVAANJR-XNCJUZBTSA-N 0 0 185.248 0.340 10 0 ACAERN CC[C@H]1COC[C@@H]1NC#N 575468137 352273362 /nfs/dbraw/zinc/27/33/62/352273362.db2.gz YVKZPGKFOFIPGC-BQBZGAKWSA-N 0 0 140.186 0.482 10 0 ACAERN Cn1nccc1-c1cc(=O)cc[nH]1 575468127 352273363 /nfs/dbraw/zinc/27/33/63/352273363.db2.gz XEMNUZBYDAJPRX-UHFFFAOYSA-N 0 0 175.191 0.775 10 0 ACAERN O=C1CN=C([C@@H]2CCCCO2)N1 575468167 352273372 /nfs/dbraw/zinc/27/33/72/352273372.db2.gz FTPYIQBVKZTGQH-LURJTMIESA-N 0 0 168.196 0.084 10 0 ACAERN Fc1cc(F)nc(-c2cn[nH]n2)n1 575468055 352273385 /nfs/dbraw/zinc/27/33/85/352273385.db2.gz BGGWVIPGBAIJIO-UHFFFAOYSA-N 0 0 183.121 0.540 10 0 ACAERN C[C@H]1SCC[C@@]12NC(=O)CC2=O 575468108 352273428 /nfs/dbraw/zinc/27/34/28/352273428.db2.gz QXMMZHVVVAANJR-SVGQVSJJSA-N 0 0 185.248 0.340 10 0 ACAERN C[C@@H]1SCC[C@@]12NC(=O)CC2=O 575468111 352273436 /nfs/dbraw/zinc/27/34/36/352273436.db2.gz QXMMZHVVVAANJR-YLWLKBPMSA-N 0 0 185.248 0.340 10 0 ACAERN C[C@H]1SCC[C@]12NC(=O)CC2=O 575468110 352273440 /nfs/dbraw/zinc/27/34/40/352273440.db2.gz QXMMZHVVVAANJR-XRGYYRRGSA-N 0 0 185.248 0.340 10 0 ACAERN O=C1CN=C([C@H]2CCCCO2)N1 575468168 352273463 /nfs/dbraw/zinc/27/34/63/352273463.db2.gz FTPYIQBVKZTGQH-ZCFIWIBFSA-N 0 0 168.196 0.084 10 0 ACAERN CC[C@@H]1COC[C@H]1NC#N 575468139 352273484 /nfs/dbraw/zinc/27/34/84/352273484.db2.gz YVKZPGKFOFIPGC-RNFRBKRXSA-N 0 0 140.186 0.482 10 0 ACAERN Cc1nnc2c(F)nccn12 575468047 352273496 /nfs/dbraw/zinc/27/34/96/352273496.db2.gz XZDGBYXMXRCLKY-UHFFFAOYSA-N 0 0 152.132 0.572 10 0 ACAERN NC(=S)NCCc1ccoc1 575468034 352273588 /nfs/dbraw/zinc/27/35/88/352273588.db2.gz SXTMJMWWUXWQCH-UHFFFAOYSA-N 0 0 170.237 0.655 10 0 ACAERN CC[C@@H]1COC[C@@H]1NC#N 575468140 352273604 /nfs/dbraw/zinc/27/36/04/352273604.db2.gz YVKZPGKFOFIPGC-RQJHMYQMSA-N 0 0 140.186 0.482 10 0 ACAERN Cc1c[nH]c(CN[S@](C)=O)n1 575468333 352274024 /nfs/dbraw/zinc/27/40/24/352274024.db2.gz CQYZXKQTCBQTPE-NSHDSACASA-N 0 0 173.241 0.101 10 0 ACAERN N[C@H](c1cscn1)c1cccnn1 575468183 352274072 /nfs/dbraw/zinc/27/40/72/352274072.db2.gz JYLAUYYYLMCRDO-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN Cc1nn(-c2nccn2C)cc1N 575468257 352274207 /nfs/dbraw/zinc/27/42/07/352274207.db2.gz IJGXYZPMCQXBLV-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN O=CNCC1CSC1 575468215 352274438 /nfs/dbraw/zinc/27/44/38/352274438.db2.gz XUYNHTLKNKYSPO-UHFFFAOYSA-N 0 0 131.200 0.095 10 0 ACAERN N[C@@H](c1cscn1)c1cccnn1 575468182 352274319 /nfs/dbraw/zinc/27/43/19/352274319.db2.gz JYLAUYYYLMCRDO-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1ncc(NC2COC2)c1Cl 575468227 352274376 /nfs/dbraw/zinc/27/43/76/352274376.db2.gz AGZOKVRIAOATNM-UHFFFAOYSA-N 0 0 187.630 0.884 10 0 ACAERN Cc1cn(Cc2ncon2)c(=O)[nH]1 575468278 352274418 /nfs/dbraw/zinc/27/44/18/352274418.db2.gz MHBZIVBHKLCXCA-UHFFFAOYSA-N 0 0 180.167 0.328 10 0 ACAERN Cc1c[nH]c(CN[S@@](C)=O)n1 575468332 352274461 /nfs/dbraw/zinc/27/44/61/352274461.db2.gz CQYZXKQTCBQTPE-LLVKDONJSA-N 0 0 173.241 0.101 10 0 ACAERN Cn1cncc1[C@@H](O)c1ncc[nH]1 575468484 352274769 /nfs/dbraw/zinc/27/47/69/352274769.db2.gz YHZCWXVIICITBN-SSDOTTSWSA-N 0 0 178.195 0.225 10 0 ACAERN CN(C)c1nc(F)ncc1N 575468500 352274820 /nfs/dbraw/zinc/27/48/20/352274820.db2.gz DKBOBQCOVACAQT-UHFFFAOYSA-N 0 0 156.164 0.264 10 0 ACAERN Cc1cnc(F)nc1OC1COC1 575468430 352274873 /nfs/dbraw/zinc/27/48/73/352274873.db2.gz ZKZWIFHEFLFOHH-UHFFFAOYSA-N 0 0 184.170 0.702 10 0 ACAERN Nc1cc(NC2CSC2)ncn1 575468455 352274920 /nfs/dbraw/zinc/27/49/20/352274920.db2.gz LTKCWNPSMCTSOF-UHFFFAOYSA-N 0 0 182.252 0.586 10 0 ACAERN Fc1cc(OC2COC2)nc(F)n1 575468456 352275007 /nfs/dbraw/zinc/27/50/07/352275007.db2.gz LUJFEBQWYMNXII-UHFFFAOYSA-N 0 0 188.133 0.532 10 0 ACAERN Cc1nn(-c2ncns2)cc1N 575468432 352275078 /nfs/dbraw/zinc/27/50/78/352275078.db2.gz BJIRNOCCZMOSDR-UHFFFAOYSA-N 0 0 181.224 0.614 10 0 ACAERN Cn1cncc1[C@H](O)c1ncc[nH]1 575468485 352275083 /nfs/dbraw/zinc/27/50/83/352275083.db2.gz YHZCWXVIICITBN-ZETCQYMHSA-N 0 0 178.195 0.225 10 0 ACAERN N#CN[C@@H]1CO[C@@H](C2CC2)C1 575468585 352275500 /nfs/dbraw/zinc/27/55/00/352275500.db2.gz HLEQMPKDWJAHGL-JGVFFNPUSA-N 0 0 152.197 0.625 10 0 ACAERN ClC(Cl)=CCN[C@@H]1CNOC1 575468642 352275502 /nfs/dbraw/zinc/27/55/02/352275502.db2.gz UFUPUMKUDIRXDM-RXMQYKEDSA-N 0 0 197.065 0.798 10 0 ACAERN N#CN[C@@H]1CO[C@H](C2CC2)C1 575468587 352275517 /nfs/dbraw/zinc/27/55/17/352275517.db2.gz HLEQMPKDWJAHGL-YUMQZZPRSA-N 0 0 152.197 0.625 10 0 ACAERN CS[C@H]1CCCN(c2nn[nH]n2)C1 575468640 352275531 /nfs/dbraw/zinc/27/55/31/352275531.db2.gz TUEHTLKHSRERGR-LURJTMIESA-N 0 0 199.283 0.532 10 0 ACAERN CS[C@@H]1CCCN(c2nn[nH]n2)C1 575468641 352275543 /nfs/dbraw/zinc/27/55/43/352275543.db2.gz TUEHTLKHSRERGR-ZCFIWIBFSA-N 0 0 199.283 0.532 10 0 ACAERN COc1ncc(C2(N)COC2)s1 575468575 352275594 /nfs/dbraw/zinc/27/55/94/352275594.db2.gz FTJHCLSQTIZPDJ-UHFFFAOYSA-N 0 0 186.236 0.336 10 0 ACAERN O=C1NCCN1Cc1ccsn1 575468568 352275600 /nfs/dbraw/zinc/27/56/00/352275600.db2.gz XNPOVBQLZHUCIV-UHFFFAOYSA-N 0 0 183.236 0.668 10 0 ACAERN ClC(Cl)=CCN[C@H]1CNOC1 575468643 352275714 /nfs/dbraw/zinc/27/57/14/352275714.db2.gz UFUPUMKUDIRXDM-YFKPBYRVSA-N 0 0 197.065 0.798 10 0 ACAERN N#CN[C@H]1CO[C@H](C2CC2)C1 575468586 352275719 /nfs/dbraw/zinc/27/57/19/352275719.db2.gz HLEQMPKDWJAHGL-SFYZADRCSA-N 0 0 152.197 0.625 10 0 ACAERN NC(=O)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 575468634 352275833 /nfs/dbraw/zinc/27/58/33/352275833.db2.gz SEGRJEPEYOQLEM-ZXFHETKHSA-N 0 0 161.151 0.763 10 0 ACAERN Fc1nccc(N2CCOCC2)n1 575468523 352275870 /nfs/dbraw/zinc/27/58/70/352275870.db2.gz MSHTWIJRSURPOL-UHFFFAOYSA-N 0 0 183.186 0.452 10 0 ACAERN N[C@H](c1cccnn1)c1ccc[nH]1 575468758 352276307 /nfs/dbraw/zinc/27/63/07/352276307.db2.gz DMLJHTJZTHIITG-VIFPVBQESA-N 0 0 174.207 0.853 10 0 ACAERN O=C1CCC(O)(C[C@@H]2CO2)CC1 575468691 352276344 /nfs/dbraw/zinc/27/63/44/352276344.db2.gz IQXNWXFMFAIJGG-MRVPVSSYSA-N 0 0 170.208 0.650 10 0 ACAERN O=C1NCC[C@@H]1Cc1ccns1 575468854 352276359 /nfs/dbraw/zinc/27/63/59/352276359.db2.gz RTUIYKCLDZJTPD-ZCFIWIBFSA-N 0 0 182.248 0.822 10 0 ACAERN O=C1NCC[C@H]1Cc1ccns1 575468853 352276369 /nfs/dbraw/zinc/27/63/69/352276369.db2.gz RTUIYKCLDZJTPD-LURJTMIESA-N 0 0 182.248 0.822 10 0 ACAERN O=C1CCC(O)(C[C@H]2CO2)CC1 575468695 352276376 /nfs/dbraw/zinc/27/63/76/352276376.db2.gz IQXNWXFMFAIJGG-QMMMGPOBSA-N 0 0 170.208 0.650 10 0 ACAERN N[C@@H](c1cccnn1)c1ccc[nH]1 575468757 352276538 /nfs/dbraw/zinc/27/65/38/352276538.db2.gz DMLJHTJZTHIITG-SECBINFHSA-N 0 0 174.207 0.853 10 0 ACAERN Cc1ncc([C@@H](N)c2cn[nH]n2)s1 575468673 352276590 /nfs/dbraw/zinc/27/65/90/352276590.db2.gz HBZCEUOQQXYUAA-ZETCQYMHSA-N 0 0 195.251 0.618 10 0 ACAERN CC(C)n1ccnc1CNN 575468907 352277072 /nfs/dbraw/zinc/27/70/72/352277072.db2.gz OPKCVMNORMETOW-UHFFFAOYSA-N 0 0 154.217 0.427 10 0 ACAERN Cc1nc(=N)n(C2CCOCC2)[nH]1 575468921 352277095 /nfs/dbraw/zinc/27/70/95/352277095.db2.gz SYEYVEUYOKZOJQ-UHFFFAOYSA-N 0 0 182.227 0.351 10 0 ACAERN CS[C@@H]1CC[C@@H]1N1CNCC1=O 575468861 352277101 /nfs/dbraw/zinc/27/71/01/352277101.db2.gz UNDJQMDTGMRCCW-NKWVEPMBSA-N 0 0 186.280 0.270 10 0 ACAERN Cc1ncc([C@H](N)c2nc[nH]n2)s1 575469013 352277125 /nfs/dbraw/zinc/27/71/25/352277125.db2.gz NNBZZLKNIIIBAL-LURJTMIESA-N 0 0 195.251 0.618 10 0 ACAERN CS[C@H]1CC[C@@H]1N1CNCC1=O 575468860 352277215 /nfs/dbraw/zinc/27/72/15/352277215.db2.gz UNDJQMDTGMRCCW-BQBZGAKWSA-N 0 0 186.280 0.270 10 0 ACAERN NC(=S)N1CC[C@H](F)C1 575468959 352277233 /nfs/dbraw/zinc/27/72/33/352277233.db2.gz FJYVNVTXMVBPRO-BYPYZUCNSA-N 0 0 148.206 0.274 10 0 ACAERN Cc1cc(N2CC(O)C2)nc(F)n1 575468946 352277267 /nfs/dbraw/zinc/27/72/67/352277267.db2.gz AVHZCBGQIBTJOP-UHFFFAOYSA-N 0 0 183.186 0.105 10 0 ACAERN NNc1scc2c1OCCO2 575469003 352277280 /nfs/dbraw/zinc/27/72/80/352277280.db2.gz MNXHDXSVVDUBMQ-UHFFFAOYSA-N 0 0 172.209 0.805 10 0 ACAERN CS[C@@H]1CC[C@H]1N1CNCC1=O 575468862 352277324 /nfs/dbraw/zinc/27/73/24/352277324.db2.gz UNDJQMDTGMRCCW-RNFRBKRXSA-N 0 0 186.280 0.270 10 0 ACAERN NC(=S)N1CC[C@@H](F)C1 575468960 352277382 /nfs/dbraw/zinc/27/73/82/352277382.db2.gz FJYVNVTXMVBPRO-SCSAIBSYSA-N 0 0 148.206 0.274 10 0 ACAERN CS[C@H]1CC[C@H]1N1CNCC1=O 575468863 352277408 /nfs/dbraw/zinc/27/74/08/352277408.db2.gz UNDJQMDTGMRCCW-RQJHMYQMSA-N 0 0 186.280 0.270 10 0 ACAERN Cn1nnnc1C(=O)c1ccsc1 575468944 352277419 /nfs/dbraw/zinc/27/74/19/352277419.db2.gz ZKLNBBYRZSWRFV-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN C[C@@H]1COC[C@@H]1N(C)C(N)=O 575488905 352350733 /nfs/dbraw/zinc/35/07/33/352350733.db2.gz YYSZPTZLSPKGAP-RITPCOANSA-N 0 0 158.201 0.032 10 0 ACAERN C[C@@H]1COC[C@H]1N(C)C(N)=O 575488904 352350782 /nfs/dbraw/zinc/35/07/82/352350782.db2.gz YYSZPTZLSPKGAP-PHDIDXHHSA-N 0 0 158.201 0.032 10 0 ACAERN Cc1ncc([C@@H](N)c2nc[nH]n2)s1 575469014 352277713 /nfs/dbraw/zinc/27/77/13/352277713.db2.gz NNBZZLKNIIIBAL-ZCFIWIBFSA-N 0 0 195.251 0.618 10 0 ACAERN C=Cc1cc(C=O)n(C)n1 575469170 352277776 /nfs/dbraw/zinc/27/77/76/352277776.db2.gz DDNBJMUIFRUIFF-UHFFFAOYSA-N 0 0 136.154 0.876 10 0 ACAERN c1ncc(CNC2CSC2)o1 575469020 352277781 /nfs/dbraw/zinc/27/77/81/352277781.db2.gz OXFUGGDVURKWPT-UHFFFAOYSA-N 0 0 170.237 0.880 10 0 ACAERN CC(=O)C[C@@H](C)n1ccnn1 575469055 352277855 /nfs/dbraw/zinc/27/78/55/352277855.db2.gz XNKVABSLGWZXHO-ZCFIWIBFSA-N 0 0 153.185 0.818 10 0 ACAERN Cn1nccc1-c1cn[nH]c(=O)c1 575469141 352277862 /nfs/dbraw/zinc/27/78/62/352277862.db2.gz SWZBNAKFOXRINA-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1c(N)cnn1C[C@H]1CCCO1 575469045 352277906 /nfs/dbraw/zinc/27/79/06/352277906.db2.gz VMDUUYXMUCWAPB-MRVPVSSYSA-N 0 0 181.239 0.953 10 0 ACAERN N#CNC1CC(F)(F)C1 575469032 352277924 /nfs/dbraw/zinc/27/79/24/352277924.db2.gz SNNHIVRFRNUEKY-UHFFFAOYSA-N 0 0 132.113 0.855 10 0 ACAERN Cc1c(N)cnn1C[C@@H]1CCCO1 575469047 352278081 /nfs/dbraw/zinc/27/80/81/352278081.db2.gz VMDUUYXMUCWAPB-QMMMGPOBSA-N 0 0 181.239 0.953 10 0 ACAERN CO[C@@H]1CCC[C@@]2(CC(=O)NN2)C1 575469300 352278485 /nfs/dbraw/zinc/27/84/85/352278485.db2.gz DQEZCDOZHDYVDY-APPZFPTMSA-N 0 0 184.239 0.339 10 0 ACAERN O=C1NCC[C@@H]1n1cc[nH]c1=S 575469279 352278507 /nfs/dbraw/zinc/27/85/07/352278507.db2.gz AWRUBXDTYBUVFK-YFKPBYRVSA-N 0 0 183.236 0.233 10 0 ACAERN OCC1(Nc2ccccc2)COC1 575469186 352278523 /nfs/dbraw/zinc/27/85/23/352278523.db2.gz HHIYTPWMUQEULP-UHFFFAOYSA-N 0 0 179.219 0.860 10 0 ACAERN NC(=O)NC(=O)c1cccnc1Cl 575469233 352278532 /nfs/dbraw/zinc/27/85/32/352278532.db2.gz VXWOYGORMCHEAW-UHFFFAOYSA-N 0 0 199.597 0.544 10 0 ACAERN COc1cc([C@@H]2CC(=O)NN2)sn1 575469244 352278581 /nfs/dbraw/zinc/27/85/81/352278581.db2.gz RJFYFHHEIOPEBR-BYPYZUCNSA-N 0 0 199.235 0.217 10 0 ACAERN C[C@@]1(C(F)F)OC(=O)N=C1N 575469284 352278601 /nfs/dbraw/zinc/27/86/01/352278601.db2.gz BLGIVAQGTWMDSV-YFKPBYRVSA-N 0 0 164.111 0.727 10 0 ACAERN O=C1COC[C@H]1c1ccc[nH]1 575469263 352278629 /nfs/dbraw/zinc/27/86/29/352278629.db2.gz ALBXDAKCGUDUQP-LURJTMIESA-N 0 0 151.165 0.698 10 0 ACAERN COc1cc([C@H]2CC(=O)NN2)sn1 575469245 352278696 /nfs/dbraw/zinc/27/86/96/352278696.db2.gz RJFYFHHEIOPEBR-SCSAIBSYSA-N 0 0 199.235 0.217 10 0 ACAERN C[C@]1(C(F)F)OC(=O)N=C1N 575469282 352278715 /nfs/dbraw/zinc/27/87/15/352278715.db2.gz BLGIVAQGTWMDSV-RXMQYKEDSA-N 0 0 164.111 0.727 10 0 ACAERN CO[C@H]1CCC[C@]2(CC(=O)NN2)C1 575469302 352278727 /nfs/dbraw/zinc/27/87/27/352278727.db2.gz DQEZCDOZHDYVDY-IONNQARKSA-N 0 0 184.239 0.339 10 0 ACAERN O=C1NCC[C@H]1n1cc[nH]c1=S 575469277 352278780 /nfs/dbraw/zinc/27/87/80/352278780.db2.gz AWRUBXDTYBUVFK-RXMQYKEDSA-N 0 0 183.236 0.233 10 0 ACAERN CO[C@H]1CCC[C@@]2(CC(=O)NN2)C1 575469301 352278760 /nfs/dbraw/zinc/27/87/60/352278760.db2.gz DQEZCDOZHDYVDY-CBAPKCEASA-N 0 0 184.239 0.339 10 0 ACAERN O=C1COC[C@@H]1c1ccc[nH]1 575469264 352278816 /nfs/dbraw/zinc/27/88/16/352278816.db2.gz ALBXDAKCGUDUQP-ZCFIWIBFSA-N 0 0 151.165 0.698 10 0 ACAERN CO[C@@H]1CCC[C@]2(CC(=O)NN2)C1 575469304 352278857 /nfs/dbraw/zinc/27/88/57/352278857.db2.gz DQEZCDOZHDYVDY-VXNVDRBHSA-N 0 0 184.239 0.339 10 0 ACAERN Cn1nncc1C(=O)c1ccns1 575469461 352279206 /nfs/dbraw/zinc/27/92/06/352279206.db2.gz QSIOYYVTJABSME-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN CCN[C@H](C)c1ncno1 575469453 352279211 /nfs/dbraw/zinc/27/92/11/352279211.db2.gz MYMHXUIUVRECMS-RXMQYKEDSA-N 0 0 141.174 0.740 10 0 ACAERN Cn1nnnc1-c1nccnc1Cl 575469322 352279238 /nfs/dbraw/zinc/27/92/38/352279238.db2.gz HNRSVHDULHUQQF-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN Cc1nn(C)c(N2CC[C@@H]2C)c1N 575469409 352279255 /nfs/dbraw/zinc/27/92/55/352279255.db2.gz VJCMXTNWTGDNNT-LURJTMIESA-N 0 0 180.255 0.909 10 0 ACAERN C=C(Cl)C(=O)N[C@@H]1COC[C@H]1C 575469391 352279259 /nfs/dbraw/zinc/27/92/59/352279259.db2.gz QEDSNEWSEXNNIF-IYSWYEEDSA-N 0 0 189.642 0.890 10 0 ACAERN CN1C(=O)N=NC1Cn1cccc1 575469465 352279267 /nfs/dbraw/zinc/27/92/67/352279267.db2.gz VNECEPBGEAFKER-UHFFFAOYSA-N 0 0 178.195 0.371 10 0 ACAERN CCN[C@@H](C)c1ncno1 575469454 352279305 /nfs/dbraw/zinc/27/93/05/352279305.db2.gz MYMHXUIUVRECMS-YFKPBYRVSA-N 0 0 141.174 0.740 10 0 ACAERN Cn1nnnc1C(=O)[C@H]1CCSC1 575469469 352279311 /nfs/dbraw/zinc/27/93/11/352279311.db2.gz WIQCYOOPNYHRBI-YFKPBYRVSA-N 0 0 198.251 0.146 10 0 ACAERN C=C(Cl)C(=O)N[C@H]1COC[C@@H]1C 575469390 352279399 /nfs/dbraw/zinc/27/93/99/352279399.db2.gz QEDSNEWSEXNNIF-FSPLSTOPSA-N 0 0 189.642 0.890 10 0 ACAERN C=C(Cl)C(=O)N[C@H]1COC[C@H]1C 575469392 352279448 /nfs/dbraw/zinc/27/94/48/352279448.db2.gz QEDSNEWSEXNNIF-VDTYLAMSSA-N 0 0 189.642 0.890 10 0 ACAERN C=C(Cl)C(=O)N[C@@H]1COC[C@@H]1C 575469389 352279467 /nfs/dbraw/zinc/27/94/67/352279467.db2.gz QEDSNEWSEXNNIF-CAHLUQPWSA-N 0 0 189.642 0.890 10 0 ACAERN Cc1nn(C)c(N2CC[C@H]2C)c1N 575469410 352279626 /nfs/dbraw/zinc/27/96/26/352279626.db2.gz VJCMXTNWTGDNNT-ZCFIWIBFSA-N 0 0 180.255 0.909 10 0 ACAERN Cn1nnc(CNc2cnsc2)n1 575469807 352280030 /nfs/dbraw/zinc/28/00/30/352280030.db2.gz CXRMPBYIGLJXHN-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN COc1nc(C2(N)COC2)cs1 575469682 352280042 /nfs/dbraw/zinc/28/00/42/352280042.db2.gz NQBYTVJDDYNEPT-UHFFFAOYSA-N 0 0 186.236 0.336 10 0 ACAERN Cc1cc(OC2COC2)nc(F)n1 575469756 352280100 /nfs/dbraw/zinc/28/01/00/352280100.db2.gz LJYDKTAENYXUBN-UHFFFAOYSA-N 0 0 184.170 0.702 10 0 ACAERN Cn1nnc2c(NN)cccc21 575469717 352280121 /nfs/dbraw/zinc/28/01/21/352280121.db2.gz ZDNGBPCOFNJIMO-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN COCC(=O)[C@@H]1CCC[N@@H+]1C 575469759 352280314 /nfs/dbraw/zinc/28/03/14/352280314.db2.gz LZTALKNZRDEWGZ-ZETCQYMHSA-N 0 0 157.213 0.296 10 0 ACAERN COCC(=O)[C@H]1CCC[N@@H+]1C 575469758 352280420 /nfs/dbraw/zinc/28/04/20/352280420.db2.gz LZTALKNZRDEWGZ-SSDOTTSWSA-N 0 0 157.213 0.296 10 0 ACAERN CCn1ccnc(F)c1=O 575469834 352281004 /nfs/dbraw/zinc/28/10/04/352281004.db2.gz PAKXKYURZOTCNQ-UHFFFAOYSA-N 0 0 142.133 0.402 10 0 ACAERN Nc1nccnc1N1CC[C@H](F)C1 575470039 352281642 /nfs/dbraw/zinc/28/16/42/352281642.db2.gz DFMNMGIDXMJACD-LURJTMIESA-N 0 0 182.202 0.607 10 0 ACAERN Nc1nccnc1N1CC[C@@H](F)C1 575470040 352281652 /nfs/dbraw/zinc/28/16/52/352281652.db2.gz DFMNMGIDXMJACD-ZCFIWIBFSA-N 0 0 182.202 0.607 10 0 ACAERN COCCc1nccc(F)n1 575469975 352281757 /nfs/dbraw/zinc/28/17/57/352281757.db2.gz GCJDTQYKYZLRDU-UHFFFAOYSA-N 0 0 156.160 0.805 10 0 ACAERN O=CC(=O)C1(Cl)CC1 575470147 352281770 /nfs/dbraw/zinc/28/17/70/352281770.db2.gz LRPLFFRVCQSRSS-UHFFFAOYSA-N 0 0 132.546 0.526 10 0 ACAERN CC1(C)C/C(=C\N)NO1 575469985 352281792 /nfs/dbraw/zinc/28/17/92/352281792.db2.gz LKENMKSKDZGTDR-SNAWJCMRSA-N 0 0 128.175 0.490 10 0 ACAERN C[C@H]([C@@H]([NH3+])C(=O)[O-])C1(Cl)CC1 575470251 352282195 /nfs/dbraw/zinc/28/21/95/352282195.db2.gz GTLOMTKBZQNDPG-RFZPGFLSSA-N 0 0 177.631 0.806 10 0 ACAERN Cn1ncc2c(F)ncnc21 575470208 352282204 /nfs/dbraw/zinc/28/22/04/352282204.db2.gz WMFLSFFJXQONLL-UHFFFAOYSA-N 0 0 152.132 0.502 10 0 ACAERN C[C@@H]([C@@H]([NH3+])C(=O)[O-])C1(Cl)CC1 575470247 352282205 /nfs/dbraw/zinc/28/22/05/352282205.db2.gz GTLOMTKBZQNDPG-CRCLSJGQSA-N 0 0 177.631 0.806 10 0 ACAERN C[C@@H]([C@H]([NH3+])C(=O)[O-])C1(Cl)CC1 575470257 352282269 /nfs/dbraw/zinc/28/22/69/352282269.db2.gz GTLOMTKBZQNDPG-WHFBIAKZSA-N 0 0 177.631 0.806 10 0 ACAERN C[C@H]([C@H]([NH3+])C(=O)[O-])C1(Cl)CC1 575470256 352282325 /nfs/dbraw/zinc/28/23/25/352282325.db2.gz GTLOMTKBZQNDPG-UHNVWZDZSA-N 0 0 177.631 0.806 10 0 ACAERN Cn1ncc(-c2nccnc2Cl)n1 575470181 352282445 /nfs/dbraw/zinc/28/24/45/352282445.db2.gz OCBMQXGYTKSDSL-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN Fc1ccnc(Cn2cccn2)n1 575470234 352282448 /nfs/dbraw/zinc/28/24/48/352282448.db2.gz GDNLOAGCKATDOB-UHFFFAOYSA-N 0 0 178.170 0.861 10 0 ACAERN CC(=O)N[C@@H]1COC[C@@H]1C(C)C 575470384 352282783 /nfs/dbraw/zinc/28/27/83/352282783.db2.gz WJZHZJINQZTCKT-RKDXNWHRSA-N 0 0 171.240 0.794 10 0 ACAERN CC(=O)N[C@@H]1COC[C@H]1C(C)C 575470381 352282831 /nfs/dbraw/zinc/28/28/31/352282831.db2.gz WJZHZJINQZTCKT-DTWKUNHWSA-N 0 0 171.240 0.794 10 0 ACAERN CC(=O)N[C@H]1COC[C@@H]1C(C)C 575470380 352282894 /nfs/dbraw/zinc/28/28/94/352282894.db2.gz WJZHZJINQZTCKT-BDAKNGLRSA-N 0 0 171.240 0.794 10 0 ACAERN CC(=O)N[C@H]1COC[C@H]1C(C)C 575470382 352282937 /nfs/dbraw/zinc/28/29/37/352282937.db2.gz WJZHZJINQZTCKT-IUCAKERBSA-N 0 0 171.240 0.794 10 0 ACAERN Nc1ccc(F)cc1NC=O 575470377 352282954 /nfs/dbraw/zinc/28/29/54/352282954.db2.gz RXICCLQBFRJWNE-UHFFFAOYSA-N 0 0 154.144 0.976 10 0 ACAERN CCOCn1cc(N)c(C)n1 575470299 352282998 /nfs/dbraw/zinc/28/29/98/352282998.db2.gz XSGJDLJIDXYELP-UHFFFAOYSA-N 0 0 155.201 0.768 10 0 ACAERN Clc1nncn1Cc1cnccn1 575470341 352283061 /nfs/dbraw/zinc/28/30/61/352283061.db2.gz QPCUIDIJWHFRGE-UHFFFAOYSA-N 0 0 195.613 0.770 10 0 ACAERN Nc1c(N2CCC2)cc[nH]c1=O 575470294 352283170 /nfs/dbraw/zinc/28/31/70/352283170.db2.gz MRHQYMVAOIGZOP-UHFFFAOYSA-N 0 0 165.196 0.580 10 0 ACAERN Cn1ccnc1-n1ncc(Cl)c1N 575470388 352283174 /nfs/dbraw/zinc/28/31/74/352283174.db2.gz SSQPQXDHJDNRSK-UHFFFAOYSA-N 0 0 197.629 0.841 10 0 ACAERN Cn1nccc1-c1c[nH]c(=O)cn1 575470426 352283251 /nfs/dbraw/zinc/28/32/51/352283251.db2.gz CLHBUSXWQZAJGF-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN Cn1nnnc1C(=O)[C@@H]1CCCS1 575470632 352284007 /nfs/dbraw/zinc/28/40/07/352284007.db2.gz SLTOWSLAYWPVBR-YFKPBYRVSA-N 0 0 198.251 0.288 10 0 ACAERN CC(F)(F)Cn1ccc(=O)[nH]c1=O 575470740 352284033 /nfs/dbraw/zinc/28/40/33/352284033.db2.gz BFHZHRWBHXHQFV-UHFFFAOYSA-N 0 0 190.149 0.604 10 0 ACAERN CNc1cc[nH]c(=O)c1N 575470627 352284035 /nfs/dbraw/zinc/28/40/35/352284035.db2.gz QIEPYDWDQXXKFM-UHFFFAOYSA-N 0 0 139.158 0.411 10 0 ACAERN Cn1nnnc1C(=O)[C@H]1CCCS1 575470631 352284164 /nfs/dbraw/zinc/28/41/64/352284164.db2.gz SLTOWSLAYWPVBR-RXMQYKEDSA-N 0 0 198.251 0.288 10 0 ACAERN O=C1CCN(c2ccncc2F)C1 575470639 352284209 /nfs/dbraw/zinc/28/42/09/352284209.db2.gz VWWUFFKNYPMFAZ-UHFFFAOYSA-N 0 0 180.182 1.000 10 0 ACAERN O=C1CSC(N2CC3(COC3)C2)=N1 575470823 352284878 /nfs/dbraw/zinc/28/48/78/352284878.db2.gz AHNJNSHPFKFQEN-UHFFFAOYSA-N 0 0 198.247 0.685 10 0 ACAERN Cc1nc([C@H]2COCC2=O)cn1C 575470853 352284709 /nfs/dbraw/zinc/28/47/09/352284709.db2.gz RVIYGTYVJVXKFH-SSDOTTSWSA-N 0 0 180.207 0.411 10 0 ACAERN Cc1cc(NN(C)C)nc(F)n1 575470938 352284763 /nfs/dbraw/zinc/28/47/63/352284763.db2.gz PEWGKUPLMAZWDA-UHFFFAOYSA-N 0 0 170.191 0.813 10 0 ACAERN Cn1nnnc1-c1cc(Cl)ccn1 575470798 352284784 /nfs/dbraw/zinc/28/47/84/352284784.db2.gz VGCCHDZQVGUNOP-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN O=C1CCN(Cc2cnccn2)C1 575470910 352284809 /nfs/dbraw/zinc/28/48/09/352284809.db2.gz LKBVUMTVAJCWAT-UHFFFAOYSA-N 0 0 177.207 0.251 10 0 ACAERN Fc1ccnc(N2CCOCC2)n1 575470939 352284865 /nfs/dbraw/zinc/28/48/65/352284865.db2.gz PRUGNZASVHDWTM-UHFFFAOYSA-N 0 0 183.186 0.452 10 0 ACAERN CN(CC(C)(F)F)C(N)=S 575470804 352284874 /nfs/dbraw/zinc/28/48/74/352284874.db2.gz XQYCDIQSFSXOIM-UHFFFAOYSA-N 0 0 168.212 0.817 10 0 ACAERN CN(c1nn[nH]n1)C1CCSCC1 575470848 352284891 /nfs/dbraw/zinc/28/48/91/352284891.db2.gz NFMDSANYIWFRCS-UHFFFAOYSA-N 0 0 199.283 0.532 10 0 ACAERN Cc1nc([C@@H]2COCC2=O)cn1C 575470854 352284906 /nfs/dbraw/zinc/28/49/06/352284906.db2.gz RVIYGTYVJVXKFH-ZETCQYMHSA-N 0 0 180.207 0.411 10 0 ACAERN C[C@H](CF)N1CCC(=O)CC1=O 575470871 352284920 /nfs/dbraw/zinc/28/49/20/352284920.db2.gz ZKQIWKQRNLYNQU-ZCFIWIBFSA-N 0 0 173.187 0.536 10 0 ACAERN C[C@@H](CF)N1CCC(=O)CC1=O 575470870 352284957 /nfs/dbraw/zinc/28/49/57/352284957.db2.gz ZKQIWKQRNLYNQU-LURJTMIESA-N 0 0 173.187 0.536 10 0 ACAERN Cc1nn(C)cc1N[C@@H]1CNOC1 575471023 352285371 /nfs/dbraw/zinc/28/53/71/352285371.db2.gz DODDYMIEXSZMIQ-SSDOTTSWSA-N 0 0 182.227 0.044 10 0 ACAERN Cc1cn(C)nc1-n1cnnc1Cl 575471034 352285412 /nfs/dbraw/zinc/28/54/12/352285412.db2.gz HULPXQRUEBNHLM-UHFFFAOYSA-N 0 0 197.629 0.963 10 0 ACAERN NN[C@H](c1cncs1)C(F)F 575470950 352285439 /nfs/dbraw/zinc/28/54/39/352285439.db2.gz QFWOSTUWFHVSFS-SCSAIBSYSA-N 0 0 179.195 0.913 10 0 ACAERN Cc1nn(C)cc1N[C@H]1CNOC1 575471024 352285476 /nfs/dbraw/zinc/28/54/76/352285476.db2.gz DODDYMIEXSZMIQ-ZETCQYMHSA-N 0 0 182.227 0.044 10 0 ACAERN NN[C@@H](c1cncs1)C(F)F 575470949 352285515 /nfs/dbraw/zinc/28/55/15/352285515.db2.gz QFWOSTUWFHVSFS-BYPYZUCNSA-N 0 0 179.195 0.913 10 0 ACAERN CNC(=O)[C@H](OC)C1CCC1 575470988 352285612 /nfs/dbraw/zinc/28/56/12/352285612.db2.gz YETMBYDSPSJPKM-SSDOTTSWSA-N 0 0 157.213 0.548 10 0 ACAERN CNC(=O)[C@@H](OC)C1CCC1 575470989 352285641 /nfs/dbraw/zinc/28/56/41/352285641.db2.gz YETMBYDSPSJPKM-ZETCQYMHSA-N 0 0 157.213 0.548 10 0 ACAERN O[C@H](C[C@@H]1CO1)c1cscn1 575471146 352285935 /nfs/dbraw/zinc/28/59/35/352285935.db2.gz NVBALRVSKGPUBF-IYSWYEEDSA-N 0 0 171.221 0.965 10 0 ACAERN O[C@H](C[C@H]1CO1)c1cscn1 575471144 352285973 /nfs/dbraw/zinc/28/59/73/352285973.db2.gz NVBALRVSKGPUBF-CAHLUQPWSA-N 0 0 171.221 0.965 10 0 ACAERN O[C@@H](C[C@H]1CO1)c1cscn1 575471145 352286065 /nfs/dbraw/zinc/28/60/65/352286065.db2.gz NVBALRVSKGPUBF-FSPLSTOPSA-N 0 0 171.221 0.965 10 0 ACAERN O[C@@H](C[C@@H]1CO1)c1cscn1 575471147 352286079 /nfs/dbraw/zinc/28/60/79/352286079.db2.gz NVBALRVSKGPUBF-VDTYLAMSSA-N 0 0 171.221 0.965 10 0 ACAERN COCc1cc(F)ncn1 575471193 352286118 /nfs/dbraw/zinc/28/61/18/352286118.db2.gz CTVADIFFQANUOQ-UHFFFAOYSA-N 0 0 142.133 0.762 10 0 ACAERN Cn1cc(NCc2cnsn2)nn1 575471272 352286182 /nfs/dbraw/zinc/28/61/82/352286182.db2.gz ONLIPXQFLGAWOF-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN O=C(Nc1cnsc1)c1cn[nH]n1 575471180 352286185 /nfs/dbraw/zinc/28/61/85/352286185.db2.gz XCOWHHWRVMXSJL-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN Cn1ccnc1[C@H]1COCC1=O 575471248 352286280 /nfs/dbraw/zinc/28/62/80/352286280.db2.gz KLVCJSKEFIMGOS-LURJTMIESA-N 0 0 166.180 0.103 10 0 ACAERN C1CCN(Nc2nn[nH]n2)CC1 575471168 352286313 /nfs/dbraw/zinc/28/63/13/352286313.db2.gz RRJVSVCMLXDCIC-UHFFFAOYSA-N 0 0 168.204 0.013 10 0 ACAERN Cn1ccnc1[C@@H]1COCC1=O 575471250 352286319 /nfs/dbraw/zinc/28/63/19/352286319.db2.gz KLVCJSKEFIMGOS-ZCFIWIBFSA-N 0 0 166.180 0.103 10 0 ACAERN Cn1cnnc1CC[C@@H]1CO1 575471596 352286536 /nfs/dbraw/zinc/28/65/36/352286536.db2.gz ZDHULFBIARLPRB-ZCFIWIBFSA-N 0 0 153.185 0.147 10 0 ACAERN C/C=C/[C@H](NN)c1cnns1 575471495 352286538 /nfs/dbraw/zinc/28/65/38/352286538.db2.gz ACYCOSNQIRFNAN-HRJJCQLASA-N 0 0 170.241 0.619 10 0 ACAERN C/C=C/[C@@H](NN)c1cnns1 575471496 352286564 /nfs/dbraw/zinc/28/65/64/352286564.db2.gz ACYCOSNQIRFNAN-WVSAJJKCSA-N 0 0 170.241 0.619 10 0 ACAERN CO[C@@]1(C)C[C@H]1n1cc[nH]c1=O 575471315 352286568 /nfs/dbraw/zinc/28/65/68/352286568.db2.gz VQTQMHZNSKOKKM-SVRRBLITSA-N 0 0 168.196 0.939 10 0 ACAERN Cn1nnc(-c2ncc(C=O)s2)n1 575471589 352286604 /nfs/dbraw/zinc/28/66/04/352286604.db2.gz XYJOIEGMSCHNSP-UHFFFAOYSA-N 0 0 195.207 0.146 10 0 ACAERN Cn1cnnc1CC[C@H]1CO1 575471595 352286614 /nfs/dbraw/zinc/28/66/14/352286614.db2.gz ZDHULFBIARLPRB-LURJTMIESA-N 0 0 153.185 0.147 10 0 ACAERN CN(c1ccncc1)c1nn[nH]n1 575471564 352286703 /nfs/dbraw/zinc/28/67/03/352286703.db2.gz SIZZPCLJGAEASX-UHFFFAOYSA-N 0 0 176.183 0.363 10 0 ACAERN CN(C)Nc1cc(F)nc(F)n1 575471515 352286772 /nfs/dbraw/zinc/28/67/72/352286772.db2.gz GPMZLSORNSIIFC-UHFFFAOYSA-N 0 0 174.154 0.643 10 0 ACAERN Cc1occc1[C@H]1NC(=O)CC1=O 575471332 352286872 /nfs/dbraw/zinc/28/68/72/352286872.db2.gz VBKSKOJJTYKRPX-SECBINFHSA-N 0 0 179.175 0.718 10 0 ACAERN Cc1occc1[C@@H]1NC(=O)CC1=O 575471335 352286903 /nfs/dbraw/zinc/28/69/03/352286903.db2.gz VBKSKOJJTYKRPX-VIFPVBQESA-N 0 0 179.175 0.718 10 0 ACAERN CO[C@@]1(C)C[C@@H]1n1cc[nH]c1=O 575471317 352286935 /nfs/dbraw/zinc/28/69/35/352286935.db2.gz VQTQMHZNSKOKKM-XPUUQOCRSA-N 0 0 168.196 0.939 10 0 ACAERN CO[C@]1(C)C[C@H]1n1cc[nH]c1=O 575471309 352286948 /nfs/dbraw/zinc/28/69/48/352286948.db2.gz VQTQMHZNSKOKKM-HTRCEHHLSA-N 0 0 168.196 0.939 10 0 ACAERN CO[C@]1(C)C[C@@H]1n1cc[nH]c1=O 575471312 352286952 /nfs/dbraw/zinc/28/69/52/352286952.db2.gz VQTQMHZNSKOKKM-POYBYMJQSA-N 0 0 168.196 0.939 10 0 ACAERN c1cc(CN2CCCCN2)n[nH]1 575471563 352286962 /nfs/dbraw/zinc/28/69/62/352286962.db2.gz RLLUVDXLNNIZGY-UHFFFAOYSA-N 0 0 166.228 0.510 10 0 ACAERN NC1(c2ccns2)COC1 575471749 352287251 /nfs/dbraw/zinc/28/72/51/352287251.db2.gz CXSYFVLPAMDMIF-UHFFFAOYSA-N 0 0 156.210 0.327 10 0 ACAERN O=C1NCCC[C@H]1Oc1cn[nH]c1 575471678 352287355 /nfs/dbraw/zinc/28/73/55/352287355.db2.gz XWCRYOVREMUPQB-SSDOTTSWSA-N 0 0 181.195 0.067 10 0 ACAERN Cc1ncccc1N[C@H]1CNOC1 575471725 352287383 /nfs/dbraw/zinc/28/73/83/352287383.db2.gz VKNICXXVUOBQDQ-QMMMGPOBSA-N 0 0 179.223 0.705 10 0 ACAERN O=C1CCCN(Cc2cc[nH]n2)C1 575471746 352287447 /nfs/dbraw/zinc/28/74/47/352287447.db2.gz BJXGWVAIKQUCJK-UHFFFAOYSA-N 0 0 179.223 0.575 10 0 ACAERN Cc1ncccc1N[C@@H]1CNOC1 575471724 352287499 /nfs/dbraw/zinc/28/74/99/352287499.db2.gz VKNICXXVUOBQDQ-MRVPVSSYSA-N 0 0 179.223 0.705 10 0 ACAERN CC(C)(C)n1nnc(C(N)=S)n1 575471750 352287580 /nfs/dbraw/zinc/28/75/80/352287580.db2.gz DHKYMHAUBKHECR-UHFFFAOYSA-N 0 0 185.256 0.062 10 0 ACAERN Cn1cc(-n2cc[nH]c2=S)nn1 575471717 352287618 /nfs/dbraw/zinc/28/76/18/352287618.db2.gz UCKZBGOGMPVXIY-UHFFFAOYSA-N 0 0 181.224 0.290 10 0 ACAERN Clc1ccc(CN2CCCN2)nn1 575471659 352287709 /nfs/dbraw/zinc/28/77/09/352287709.db2.gz KRIMNRKWMOYOOW-UHFFFAOYSA-N 0 0 198.657 0.840 10 0 ACAERN NNCCC1CC=CC1 575471729 352287713 /nfs/dbraw/zinc/28/77/13/352287713.db2.gz ZAVJGEIBMXCWRB-UHFFFAOYSA-N 0 0 126.203 0.806 10 0 ACAERN O=C1NCCC[C@@H]1Oc1cn[nH]c1 575471679 352287734 /nfs/dbraw/zinc/28/77/34/352287734.db2.gz XWCRYOVREMUPQB-ZETCQYMHSA-N 0 0 181.195 0.067 10 0 ACAERN COC1=COCCN1 575471857 352287977 /nfs/dbraw/zinc/28/79/77/352287977.db2.gz PHHLJJZTCFQWAT-UHFFFAOYSA-N 0 0 115.132 0.052 10 0 ACAERN Cc1nnc(Cn2cc(N)cn2)s1 575471869 352288080 /nfs/dbraw/zinc/28/80/80/352288080.db2.gz WBQOMSLRNGVKOV-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CO[C@@]1(C)C[C@H]1Nc1cnnn1C 575471845 352288111 /nfs/dbraw/zinc/28/81/11/352288111.db2.gz QYQQXRVWNBMOQH-SVRRBLITSA-N 0 0 182.227 0.404 10 0 ACAERN CN(C(N)=O)C(C)(C)C(N)=S 575471770 352288175 /nfs/dbraw/zinc/28/81/75/352288175.db2.gz IUEOENNXLNXJPV-UHFFFAOYSA-N 0 0 175.257 0.062 10 0 ACAERN Cn1nccc1-c1cc(=O)[nH]cn1 575471794 352288200 /nfs/dbraw/zinc/28/82/00/352288200.db2.gz KYZHFNCYYZOVOR-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN CC(=O)c1cn([C@@H]2CC[C@H]2O)nn1 575472014 352288647 /nfs/dbraw/zinc/28/86/47/352288647.db2.gz IPRMCKZHJJFZHW-HTQZYQBOSA-N 0 0 181.195 0.177 10 0 ACAERN O=Cc1nnc(-c2ccnnc2)s1 575471921 352288665 /nfs/dbraw/zinc/28/86/65/352288665.db2.gz WGDOXEDFROABGQ-UHFFFAOYSA-N 0 0 192.203 0.808 10 0 ACAERN O=Cc1nnc(-c2cccnn2)s1 575471968 352288710 /nfs/dbraw/zinc/28/87/10/352288710.db2.gz QNBMOCCJXBQYCL-UHFFFAOYSA-N 0 0 192.203 0.808 10 0 ACAERN FC1(F)CCCN(c2nn[nH]n2)C1 575472041 352288810 /nfs/dbraw/zinc/28/88/10/352288810.db2.gz AAEZELGGFWDQIM-UHFFFAOYSA-N 0 0 189.169 0.435 10 0 ACAERN CC(=O)c1cn([C@H]2CC[C@@H]2O)nn1 575472017 352288863 /nfs/dbraw/zinc/28/88/63/352288863.db2.gz IPRMCKZHJJFZHW-YUMQZZPRSA-N 0 0 181.195 0.177 10 0 ACAERN Cc1n[nH]c(C)c1[C@H]1CC(=O)NN1 575471992 352288867 /nfs/dbraw/zinc/28/88/67/352288867.db2.gz AMTMPOKLQFUEDD-ZCFIWIBFSA-N 0 0 180.211 0.092 10 0 ACAERN CN(N)c1cc(=O)[nH]c(C2CC2)n1 575472079 352288874 /nfs/dbraw/zinc/28/88/74/352288874.db2.gz MCYAOPCRVSFEEW-UHFFFAOYSA-N 0 0 180.211 0.370 10 0 ACAERN Cc1cc([C@@H]2CC(=O)NN2)ccn1 575472049 352288917 /nfs/dbraw/zinc/28/89/17/352288917.db2.gz AMJWMPSSJLOVAH-QMMMGPOBSA-N 0 0 177.207 0.456 10 0 ACAERN CC(=O)c1cn([C@H]2CC[C@H]2O)nn1 575472015 352288945 /nfs/dbraw/zinc/28/89/45/352288945.db2.gz IPRMCKZHJJFZHW-JGVFFNPUSA-N 0 0 181.195 0.177 10 0 ACAERN Cc1n[nH]c(C)c1[C@@H]1CC(=O)NN1 575471991 352289040 /nfs/dbraw/zinc/28/90/40/352289040.db2.gz AMTMPOKLQFUEDD-LURJTMIESA-N 0 0 180.211 0.092 10 0 ACAERN Cc1cc([C@H]2CC(=O)NN2)ccn1 575472048 352289063 /nfs/dbraw/zinc/28/90/63/352289063.db2.gz AMJWMPSSJLOVAH-MRVPVSSYSA-N 0 0 177.207 0.456 10 0 ACAERN O=C1COC[C@H]1c1cncc(F)c1 575472176 352289379 /nfs/dbraw/zinc/28/93/79/352289379.db2.gz FZWFJAAVYXVEBD-QMMMGPOBSA-N 0 0 181.166 0.904 10 0 ACAERN CSCC(=O)c1cncn1C 575472204 352289438 /nfs/dbraw/zinc/28/94/38/352289438.db2.gz 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352332004 /nfs/dbraw/zinc/33/20/04/352332004.db2.gz BEPXLMUOWBBNCA-NTSWFWBYSA-N 0 0 158.201 0.080 10 0 ACAERN NC(=O)N1CCC[C@H]2COC[C@@H]21 575485574 352332038 /nfs/dbraw/zinc/33/20/38/352332038.db2.gz QLAMBWRKJLQJLQ-BQBZGAKWSA-N 0 0 170.212 0.176 10 0 ACAERN NC(=O)N1CCC[C@@H]2COC[C@@H]21 575485576 352332113 /nfs/dbraw/zinc/33/21/13/352332113.db2.gz QLAMBWRKJLQJLQ-RQJHMYQMSA-N 0 0 170.212 0.176 10 0 ACAERN Cn1nnnc1[C@H]1CCCCC1=O 575485731 352332116 /nfs/dbraw/zinc/33/21/16/352332116.db2.gz AQOXJCPFUVKRTP-LURJTMIESA-N 0 0 180.211 0.437 10 0 ACAERN CC[C@H]1COC[C@@H]1NC(N)=O 575485670 352332125 /nfs/dbraw/zinc/33/21/25/352332125.db2.gz BEPXLMUOWBBNCA-WDSKDSINSA-N 0 0 158.201 0.080 10 0 ACAERN CC[C@@H]1COC[C@H]1NC(N)=O 575485664 352332203 /nfs/dbraw/zinc/33/22/03/352332203.db2.gz BEPXLMUOWBBNCA-PHDIDXHHSA-N 0 0 158.201 0.080 10 0 ACAERN Cn1nncc1C(=O)[C@H]1CC12CC2 575485683 352332228 /nfs/dbraw/zinc/33/22/28/352332228.db2.gz BHWAVPLPHWLSPS-ZCFIWIBFSA-N 0 0 177.207 0.798 10 0 ACAERN Cn1nnnc1[C@@H]1CCCCC1=O 575485733 352332344 /nfs/dbraw/zinc/33/23/44/352332344.db2.gz AQOXJCPFUVKRTP-ZCFIWIBFSA-N 0 0 180.211 0.437 10 0 ACAERN CC1CC(c2nc(N)nc(N)n2)C1 575485747 352332827 /nfs/dbraw/zinc/33/28/27/352332827.db2.gz AUIBGRCXGHTCGV-UHFFFAOYSA-N 0 0 179.227 0.210 10 0 ACAERN CCC[C@H]1COC[C@@H]1NC#N 575485795 352332842 /nfs/dbraw/zinc/33/28/42/352332842.db2.gz QYYJATKMRDQHLM-YUMQZZPRSA-N 0 0 154.213 0.872 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@]12COC[C@@H]2C 575485873 352332874 /nfs/dbraw/zinc/33/28/74/352332874.db2.gz RRWFUFKDHFULPR-NRPADANISA-N 0 0 183.251 0.938 10 0 ACAERN CCC[C@H]1COC[C@H]1NC#N 575485793 352332892 /nfs/dbraw/zinc/33/28/92/352332892.db2.gz QYYJATKMRDQHLM-JGVFFNPUSA-N 0 0 154.213 0.872 10 0 ACAERN CC[C@@H]1NC(=O)C[C@]12COC[C@H]2C 575485872 352332940 /nfs/dbraw/zinc/33/29/40/352332940.db2.gz RRWFUFKDHFULPR-KHQFGBGNSA-N 0 0 183.251 0.938 10 0 ACAERN CCC[C@@H]1COC[C@H]1NC#N 575485790 352332943 /nfs/dbraw/zinc/33/29/43/352332943.db2.gz QYYJATKMRDQHLM-HTQZYQBOSA-N 0 0 154.213 0.872 10 0 ACAERN CCC[C@@H]1COC[C@@H]1NC#N 575485794 352332958 /nfs/dbraw/zinc/33/29/58/352332958.db2.gz QYYJATKMRDQHLM-SFYZADRCSA-N 0 0 154.213 0.872 10 0 ACAERN CC[C@@H]1NC(=O)C[C@]12COC[C@@H]2C 575485874 352333016 /nfs/dbraw/zinc/33/30/16/352333016.db2.gz RRWFUFKDHFULPR-OYNCUSHFSA-N 0 0 183.251 0.938 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@]12COC[C@H]2C 575485875 352333079 /nfs/dbraw/zinc/33/30/79/352333079.db2.gz RRWFUFKDHFULPR-WEDXCCLWSA-N 0 0 183.251 0.938 10 0 ACAERN CNC(=O)N[C@@H]1COC[C@@H]1C(C)C 575485933 352333532 /nfs/dbraw/zinc/33/35/32/352333532.db2.gz DFCQZIDWKDQWLF-HTQZYQBOSA-N 0 0 186.255 0.586 10 0 ACAERN CNC(=O)N1CCC[C@@H]2COC[C@H]21 575485970 352333557 /nfs/dbraw/zinc/33/35/57/352333557.db2.gz SQSVMFCLMMEXAB-HTQZYQBOSA-N 0 0 184.239 0.437 10 0 ACAERN CNC(=O)N1CCC[C@H]2COC[C@@H]21 575485975 352333627 /nfs/dbraw/zinc/33/36/27/352333627.db2.gz SQSVMFCLMMEXAB-YUMQZZPRSA-N 0 0 184.239 0.437 10 0 ACAERN CNC(=O)N[C@@H]1COC[C@H]1C(C)C 575485940 352333632 /nfs/dbraw/zinc/33/36/32/352333632.db2.gz DFCQZIDWKDQWLF-JGVFFNPUSA-N 0 0 186.255 0.586 10 0 ACAERN Cn1ncc(C(=O)[C@@H]2CC23CC3)n1 575485977 352333644 /nfs/dbraw/zinc/33/36/44/352333644.db2.gz DSHYEJBPOGDUPL-LURJTMIESA-N 0 0 177.207 0.798 10 0 ACAERN Cn1ncc(C(=O)[C@H]2CC23CC3)n1 575485981 352333665 /nfs/dbraw/zinc/33/36/65/352333665.db2.gz DSHYEJBPOGDUPL-ZCFIWIBFSA-N 0 0 177.207 0.798 10 0 ACAERN CNC(=O)N[C@H]1COC[C@H]1C(C)C 575485942 352333674 /nfs/dbraw/zinc/33/36/74/352333674.db2.gz DFCQZIDWKDQWLF-YUMQZZPRSA-N 0 0 186.255 0.586 10 0 ACAERN CC[C@H]1COC[C@@]12COC(=O)N2 575485997 352333690 /nfs/dbraw/zinc/33/36/90/352333690.db2.gz TUGDIPKVWCJQJB-POYBYMJQSA-N 0 0 171.196 0.521 10 0 ACAERN CC[C@@H]1COC[C@@]12COC(=O)N2 575485995 352333726 /nfs/dbraw/zinc/33/37/26/352333726.db2.gz TUGDIPKVWCJQJB-HTRCEHHLSA-N 0 0 171.196 0.521 10 0 ACAERN CNC(=O)N[C@H]1COC[C@@H]1C(C)C 575485941 352333738 /nfs/dbraw/zinc/33/37/38/352333738.db2.gz DFCQZIDWKDQWLF-SFYZADRCSA-N 0 0 186.255 0.586 10 0 ACAERN 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LKBWRUYBDIIDEO-NKWVEPMBSA-N 0 0 172.228 0.326 10 0 ACAERN NC(=O)CNc1cncc(Cl)c1 575487263 352342037 /nfs/dbraw/zinc/34/20/37/352342037.db2.gz BHXSWWCLBLSUQE-UHFFFAOYSA-N 0 0 185.614 0.632 10 0 ACAERN Fc1cncc(N[C@H]2CCOC2)n1 575487260 352342091 /nfs/dbraw/zinc/34/20/91/352342091.db2.gz BGUATXHNGWXUOQ-LURJTMIESA-N 0 0 183.186 0.817 10 0 ACAERN CC(C)[C@H]1COC[C@H]1NC(N)=O 575487311 352342107 /nfs/dbraw/zinc/34/21/07/352342107.db2.gz LKBWRUYBDIIDEO-RNFRBKRXSA-N 0 0 172.228 0.326 10 0 ACAERN NCc1noc([C@H]2CC23CC3)n1 575487404 352342564 /nfs/dbraw/zinc/34/25/64/352342564.db2.gz SIEBHVSLGZEIND-RXMQYKEDSA-N 0 0 165.196 0.796 10 0 ACAERN Cn1nnnc1[C@@H]1CCCC(=O)C1 575487362 352342703 /nfs/dbraw/zinc/34/27/03/352342703.db2.gz RSDRUGKEXMSABC-ZCFIWIBFSA-N 0 0 180.211 0.437 10 0 ACAERN NCc1noc([C@@H]2CC23CC3)n1 575487408 352342723 /nfs/dbraw/zinc/34/27/23/352342723.db2.gz SIEBHVSLGZEIND-YFKPBYRVSA-N 0 0 165.196 0.796 10 0 ACAERN Cn1nnnc1[C@H]1CCCC(=O)C1 575487360 352342802 /nfs/dbraw/zinc/34/28/02/352342802.db2.gz RSDRUGKEXMSABC-LURJTMIESA-N 0 0 180.211 0.437 10 0 ACAERN Cc1noc(CO)c1N 575487481 352343297 /nfs/dbraw/zinc/34/32/97/352343297.db2.gz QGGROOIYDARZJD-UHFFFAOYSA-N 0 0 128.131 0.058 10 0 ACAERN Cc1noc(Cn2cncn2)c1N 575487551 352343323 /nfs/dbraw/zinc/34/33/23/352343323.db2.gz QYERKMKPXOQABL-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN NC(=O)Nc1ccc(C(N)=S)nc1 575487660 352344248 /nfs/dbraw/zinc/34/42/48/352344248.db2.gz FDWVMPHEEUBULE-UHFFFAOYSA-N 0 0 196.235 0.206 10 0 ACAERN CC[C@H]1COC[C@H]1NC(=S)NC 575487741 352344452 /nfs/dbraw/zinc/34/44/52/352344452.db2.gz NBSLSWNQWXQING-NKWVEPMBSA-N 0 0 188.296 0.505 10 0 ACAERN Cc1c(Cl)cncc1NC(N)N=N 575487701 352344466 /nfs/dbraw/zinc/34/44/66/352344466.db2.gz GROIVXZMEGJNOB-UHFFFAOYSA-N 0 0 199.645 0.853 10 0 ACAERN C[C@@H]1C[C@@H]1N1C(=O)CCCNC1=O 575487732 352344473 /nfs/dbraw/zinc/34/44/73/352344473.db2.gz GZHJRVUUHVBECU-RQJHMYQMSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@@H]1COC[C@H]1NC(=S)NC 575487745 352344597 /nfs/dbraw/zinc/34/45/97/352344597.db2.gz NBSLSWNQWXQING-RNFRBKRXSA-N 0 0 188.296 0.505 10 0 ACAERN C[C@H]1C[C@H]1N1C(=O)CCCNC1=O 575487726 352344623 /nfs/dbraw/zinc/34/46/23/352344623.db2.gz GZHJRVUUHVBECU-NKWVEPMBSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H]1C[C@H]1N1C(=O)CCCNC1=O 575487731 352344677 /nfs/dbraw/zinc/34/46/77/352344677.db2.gz GZHJRVUUHVBECU-RNFRBKRXSA-N 0 0 182.223 0.727 10 0 ACAERN NNC(=S)NC[C@H]1CC12CC2 575487784 352344670 /nfs/dbraw/zinc/34/46/70/352344670.db2.gz NEURDWKKBRJPGM-RXMQYKEDSA-N 0 0 171.269 0.124 10 0 ACAERN CC[C@@H]1COC[C@@H]1NC(=S)NC 575487748 352344721 /nfs/dbraw/zinc/34/47/21/352344721.db2.gz NBSLSWNQWXQING-RQJHMYQMSA-N 0 0 188.296 0.505 10 0 ACAERN C[C@H]1C[C@@H]1N1C(=O)CCCNC1=O 575487725 352344800 /nfs/dbraw/zinc/34/48/00/352344800.db2.gz GZHJRVUUHVBECU-BQBZGAKWSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@H]1COC[C@@H]1NC(=S)NC 575487736 352344839 /nfs/dbraw/zinc/34/48/39/352344839.db2.gz NBSLSWNQWXQING-BQBZGAKWSA-N 0 0 188.296 0.505 10 0 ACAERN NNC(=S)NC[C@@H]1CC12CC2 575487791 352345205 /nfs/dbraw/zinc/34/52/05/352345205.db2.gz NEURDWKKBRJPGM-YFKPBYRVSA-N 0 0 171.269 0.124 10 0 ACAERN Cn1ncnc1C(=O)[C@H]1CC12CC2 575487800 352345245 /nfs/dbraw/zinc/34/52/45/352345245.db2.gz NJVTXQCKASSAAR-ZCFIWIBFSA-N 0 0 177.207 0.798 10 0 ACAERN CC[C@H]1COC[C@H]1NC(N)=S 575487901 352345266 /nfs/dbraw/zinc/34/52/66/352345266.db2.gz OEYOFCRSLLCDOV-NTSWFWBYSA-N 0 0 174.269 0.245 10 0 ACAERN Cn1nnnc1C(=O)[C@@H]1CC1(C)C 575487889 352345283 /nfs/dbraw/zinc/34/52/83/352345283.db2.gz OCQCSYKDPOLQBR-YFKPBYRVSA-N 0 0 180.211 0.439 10 0 ACAERN Cn1ncnc1C(=O)[C@@H]1CC12CC2 575487799 352345292 /nfs/dbraw/zinc/34/52/92/352345292.db2.gz NJVTXQCKASSAAR-LURJTMIESA-N 0 0 177.207 0.798 10 0 ACAERN Cn1nnnc1C(=O)[C@H]1CC1(C)C 575487888 352345339 /nfs/dbraw/zinc/34/53/39/352345339.db2.gz OCQCSYKDPOLQBR-RXMQYKEDSA-N 0 0 180.211 0.439 10 0 ACAERN Cn1nnnc1C(=O)C(F)(F)Cl 575487969 352345997 /nfs/dbraw/zinc/34/59/97/352345997.db2.gz OQXIHQBGBXOEQJ-UHFFFAOYSA-N 0 0 196.544 0.224 10 0 ACAERN Cn1nnnc1C(=O)[C@H]1CC12CC2 575487804 352345489 /nfs/dbraw/zinc/34/54/89/352345489.db2.gz WDQOYLGWUZOWQU-RXMQYKEDSA-N 0 0 178.195 0.193 10 0 ACAERN Cn1nnnc1C(=O)[C@@H]1CC12CC2 575487806 352345636 /nfs/dbraw/zinc/34/56/36/352345636.db2.gz WDQOYLGWUZOWQU-YFKPBYRVSA-N 0 0 178.195 0.193 10 0 ACAERN CC[C@@H]1COC[C@@H]1NC(N)=S 575487905 352346091 /nfs/dbraw/zinc/34/60/91/352346091.db2.gz OEYOFCRSLLCDOV-RITPCOANSA-N 0 0 174.269 0.245 10 0 ACAERN N=NC(N)N[C@@H]1CCC[C@H]2C[C@H]21 575488009 352346283 /nfs/dbraw/zinc/34/62/83/352346283.db2.gz HMVJOEDLENCQQF-RRKCRQDMSA-N 0 0 168.244 0.163 10 0 ACAERN CC[C@H]1COC[C@@H]1NC(N)=S 575487908 352346300 /nfs/dbraw/zinc/34/63/00/352346300.db2.gz OEYOFCRSLLCDOV-WDSKDSINSA-N 0 0 174.269 0.245 10 0 ACAERN N=NC(N)N[C@@H]1CCC[C@@H]2C[C@@H]21 575488004 352346308 /nfs/dbraw/zinc/34/63/08/352346308.db2.gz HMVJOEDLENCQQF-DSYKOEDSSA-N 0 0 168.244 0.163 10 0 ACAERN CC[C@@H]1COC[C@H]1NC(N)=S 575487903 352346401 /nfs/dbraw/zinc/34/64/01/352346401.db2.gz OEYOFCRSLLCDOV-PHDIDXHHSA-N 0 0 174.269 0.245 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1c1nnnn1C 575488031 352346691 /nfs/dbraw/zinc/34/66/91/352346691.db2.gz YLEIUNWKJXSPEL-RITPCOANSA-N 0 0 180.211 0.293 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1c1nnnn1C 575488032 352346721 /nfs/dbraw/zinc/34/67/21/352346721.db2.gz YLEIUNWKJXSPEL-WDSKDSINSA-N 0 0 180.211 0.293 10 0 ACAERN N=NC(N)NC[C@@H]1CCC[C@@H]2C[C@H]12 575488098 352346731 /nfs/dbraw/zinc/34/67/31/352346731.db2.gz JBMXWRVVWKMLTP-CSMHCCOUSA-N 0 0 182.271 0.410 10 0 ACAERN N=NC(N)NC[C@@H]1CCC[C@H]2C[C@H]21 575488097 352346739 /nfs/dbraw/zinc/34/67/39/352346739.db2.gz JBMXWRVVWKMLTP-BIIVOSGPSA-N 0 0 182.271 0.410 10 0 ACAERN C[C@H]1C(=O)CC[C@H]1c1nnnn1C 575488029 352346756 /nfs/dbraw/zinc/34/67/56/352346756.db2.gz YLEIUNWKJXSPEL-PHDIDXHHSA-N 0 0 180.211 0.293 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]1c1nnnn1C 575488028 352346780 /nfs/dbraw/zinc/34/67/80/352346780.db2.gz YLEIUNWKJXSPEL-NTSWFWBYSA-N 0 0 180.211 0.293 10 0 ACAERN C[C@H]1CC[NH2+]C[C@@H]1c1n[nH]c(=O)[n-]1 575488054 352346839 /nfs/dbraw/zinc/34/68/39/352346839.db2.gz ICYBOFMJDUOVAE-WDSKDSINSA-N 0 0 182.227 0.223 10 0 ACAERN Cn1nnnc1-c1cnc(C=O)s1 575488040 352346912 /nfs/dbraw/zinc/34/69/12/352346912.db2.gz YPVNZVUYPHPRTG-UHFFFAOYSA-N 0 0 195.207 0.146 10 0 ACAERN C[C@@H]1CC[NH2+]C[C@@H]1c1n[nH]c(=O)[n-]1 575488053 352346928 /nfs/dbraw/zinc/34/69/28/352346928.db2.gz ICYBOFMJDUOVAE-RITPCOANSA-N 0 0 182.227 0.223 10 0 ACAERN C[C@H]1CC[NH2+]C[C@H]1c1n[nH]c(=O)[n-]1 575488051 352346961 /nfs/dbraw/zinc/34/69/61/352346961.db2.gz ICYBOFMJDUOVAE-NTSWFWBYSA-N 0 0 182.227 0.223 10 0 ACAERN C[C@@H]1CC[NH2+]C[C@H]1c1n[nH]c(=O)[n-]1 575488052 352347056 /nfs/dbraw/zinc/34/70/56/352347056.db2.gz ICYBOFMJDUOVAE-PHDIDXHHSA-N 0 0 182.227 0.223 10 0 ACAERN CC(=O)NCC1CSC1 575488226 352347637 /nfs/dbraw/zinc/34/76/37/352347637.db2.gz QOKNTVHYLDSRHX-UHFFFAOYSA-N 0 0 145.227 0.486 10 0 ACAERN CC(C)[C@H]1COC[C@H]1NC(N)=S 575488232 352347693 /nfs/dbraw/zinc/34/76/93/352347693.db2.gz QPOWIERMGIWVTE-RNFRBKRXSA-N 0 0 188.296 0.491 10 0 ACAERN CC(C)[C@H]1COC[C@@H]1NC(N)=S 575488235 352347703 /nfs/dbraw/zinc/34/77/03/352347703.db2.gz QPOWIERMGIWVTE-RQJHMYQMSA-N 0 0 188.296 0.491 10 0 ACAERN CC(C)[C@@H]1COC[C@@H]1NC(N)=S 575488227 352347730 /nfs/dbraw/zinc/34/77/30/352347730.db2.gz QPOWIERMGIWVTE-BQBZGAKWSA-N 0 0 188.296 0.491 10 0 ACAERN CC(C)[C@@H]1COC[C@H]1NC(N)=S 575488230 352347767 /nfs/dbraw/zinc/34/77/67/352347767.db2.gz QPOWIERMGIWVTE-NKWVEPMBSA-N 0 0 188.296 0.491 10 0 ACAERN C[C@@H]1CCC[NH2+][C@@H]1c1nnnn1C 575488285 352347996 /nfs/dbraw/zinc/34/79/96/352347996.db2.gz RQWYUNWBCLCCER-RQJHMYQMSA-N 0 0 181.243 0.271 10 0 ACAERN C[C@H]1CCC[NH2+][C@@H]1c1nnnn1C 575488282 352348037 /nfs/dbraw/zinc/34/80/37/352348037.db2.gz RQWYUNWBCLCCER-BQBZGAKWSA-N 0 0 181.243 0.271 10 0 ACAERN C[C@@H]1CCC[NH2+][C@H]1c1nnnn1C 575488284 352348088 /nfs/dbraw/zinc/34/80/88/352348088.db2.gz RQWYUNWBCLCCER-RNFRBKRXSA-N 0 0 181.243 0.271 10 0 ACAERN Cc1noc(CN2CC=CC2)c1N 575488272 352348109 /nfs/dbraw/zinc/34/81/09/352348109.db2.gz XAOHGUHRZROGFV-UHFFFAOYSA-N 0 0 179.223 0.937 10 0 ACAERN NC(=O)NC[C@@H]1CC12CC2 575488336 352348239 /nfs/dbraw/zinc/34/82/39/352348239.db2.gz SABXAUCXLNFSOT-YFKPBYRVSA-N 0 0 140.186 0.455 10 0 ACAERN C[C@H]1CCC[NH2+][C@H]1c1nnnn1C 575488283 352348265 /nfs/dbraw/zinc/34/82/65/352348265.db2.gz RQWYUNWBCLCCER-NKWVEPMBSA-N 0 0 181.243 0.271 10 0 ACAERN O=C1CNC(=O)N1C[C@H]1CC12CC2 575488281 352348324 /nfs/dbraw/zinc/34/83/24/352348324.db2.gz RPLULEQKZCQPQN-ZCFIWIBFSA-N 0 0 180.207 0.338 10 0 ACAERN NC(=O)NC[C@H]1CC12CC2 575488335 352348358 /nfs/dbraw/zinc/34/83/58/352348358.db2.gz SABXAUCXLNFSOT-RXMQYKEDSA-N 0 0 140.186 0.455 10 0 ACAERN O=C1CNC(=O)N1C[C@@H]1CC12CC2 575488280 352348413 /nfs/dbraw/zinc/34/84/13/352348413.db2.gz RPLULEQKZCQPQN-LURJTMIESA-N 0 0 180.207 0.338 10 0 ACAERN NNC(=S)N[C@@H]1CCC[C@H]2C[C@H]21 575488515 352348667 /nfs/dbraw/zinc/34/86/67/352348667.db2.gz SOKHWRXZDULPSO-RRKCRQDMSA-N 0 0 185.296 0.513 10 0 ACAERN NNC(=S)N[C@@H]1CCC[C@@H]2C[C@@H]21 575488511 352348723 /nfs/dbraw/zinc/34/87/23/352348723.db2.gz SOKHWRXZDULPSO-DSYKOEDSSA-N 0 0 185.296 0.513 10 0 ACAERN O=CN[C@@H]1CCC[C@H]2C[C@H]21 575488401 352348818 /nfs/dbraw/zinc/34/88/18/352348818.db2.gz LDGKTWLOCDNSFF-XLPZGREQSA-N 0 0 139.198 0.921 10 0 ACAERN CN1CC(Nc2cncc(F)n2)C1 575488437 352348868 /nfs/dbraw/zinc/34/88/68/352348868.db2.gz MASPBPBEGVUJKH-UHFFFAOYSA-N 0 0 182.202 0.342 10 0 ACAERN O=C1CCCNC(=O)N1CC(F)F 575488444 352348897 /nfs/dbraw/zinc/34/88/97/352348897.db2.gz MLAYGWLFMMXXPF-UHFFFAOYSA-N 0 0 192.165 0.584 10 0 ACAERN C/C=C/CN1C(=O)CCCNC1=O 575488407 352348939 /nfs/dbraw/zinc/34/89/39/352348939.db2.gz LLDSNGFUXWANHQ-NSCUHMNNSA-N 0 0 182.223 0.895 10 0 ACAERN NC(=S)NC[C@H]1CC12CC2 575488592 352349280 /nfs/dbraw/zinc/34/92/80/352349280.db2.gz UVOHCKIBVWPOJK-RXMQYKEDSA-N 0 0 156.254 0.620 10 0 ACAERN O=C(NCC1CSC1)C1CC1 575488572 352349476 /nfs/dbraw/zinc/34/94/76/352349476.db2.gz URYUPBLXRRNJBT-UHFFFAOYSA-N 0 0 171.265 0.876 10 0 ACAERN O=C1CCCNC(=O)N1CC1CC1 575488552 352349496 /nfs/dbraw/zinc/34/94/96/352349496.db2.gz NSISSGRCKDZIEI-UHFFFAOYSA-N 0 0 182.223 0.728 10 0 ACAERN NC(=S)NC[C@@H]1CC12CC2 575488593 352349518 /nfs/dbraw/zinc/34/95/18/352349518.db2.gz UVOHCKIBVWPOJK-YFKPBYRVSA-N 0 0 156.254 0.620 10 0 ACAERN CNC(=O)N(C)[C@@H]1COC[C@H]1C 575488685 352349748 /nfs/dbraw/zinc/34/97/48/352349748.db2.gz VTUXPGSWYRQXEK-RNFRBKRXSA-N 0 0 172.228 0.293 10 0 ACAERN CNC(=O)N(C)[C@H]1COC[C@H]1C 575488686 352349751 /nfs/dbraw/zinc/34/97/51/352349751.db2.gz VTUXPGSWYRQXEK-RQJHMYQMSA-N 0 0 172.228 0.293 10 0 ACAERN CC[C@@H]1COC[C@@H]1NC(=O)NC 575488746 352349778 /nfs/dbraw/zinc/34/97/78/352349778.db2.gz WSPVSSCNEQRQTP-RQJHMYQMSA-N 0 0 172.228 0.340 10 0 ACAERN Cn1nncc1NCC1CSC1 575488655 352349871 /nfs/dbraw/zinc/34/98/71/352349871.db2.gz VJLLWXYYQSRNTH-UHFFFAOYSA-N 0 0 184.268 0.590 10 0 ACAERN N#CN[C@@H]1CCCS(=O)(=O)CC1 575488646 352349878 /nfs/dbraw/zinc/34/98/78/352349878.db2.gz VEGKFTUUTKZKAM-SSDOTTSWSA-N 0 0 188.252 0.024 10 0 ACAERN CC[C@H]1COC[C@@H]1NC(=O)NC 575488743 352349884 /nfs/dbraw/zinc/34/98/84/352349884.db2.gz WSPVSSCNEQRQTP-BQBZGAKWSA-N 0 0 172.228 0.340 10 0 ACAERN CNC(=O)N(C)[C@H]1COC[C@@H]1C 575488683 352349886 /nfs/dbraw/zinc/34/98/86/352349886.db2.gz VTUXPGSWYRQXEK-BQBZGAKWSA-N 0 0 172.228 0.293 10 0 ACAERN CC[C@@H]1COC[C@H]1NC(=O)NC 575488745 352349921 /nfs/dbraw/zinc/34/99/21/352349921.db2.gz WSPVSSCNEQRQTP-RNFRBKRXSA-N 0 0 172.228 0.340 10 0 ACAERN CC[C@H]1COC[C@H]1NC(=O)NC 575488744 352349939 /nfs/dbraw/zinc/34/99/39/352349939.db2.gz WSPVSSCNEQRQTP-NKWVEPMBSA-N 0 0 172.228 0.340 10 0 ACAERN CNC(=O)N(C)[C@@H]1COC[C@@H]1C 575488684 352350087 /nfs/dbraw/zinc/35/00/87/352350087.db2.gz VTUXPGSWYRQXEK-NKWVEPMBSA-N 0 0 172.228 0.293 10 0 ACAERN N#CN[C@H]1CCCS(=O)(=O)CC1 575488647 352350122 /nfs/dbraw/zinc/35/01/22/352350122.db2.gz VEGKFTUUTKZKAM-ZETCQYMHSA-N 0 0 188.252 0.024 10 0 ACAERN C=CC(=O)NCC1CSC1 575488766 352350607 /nfs/dbraw/zinc/35/06/07/352350607.db2.gz XDIMCZVIHXEMQD-UHFFFAOYSA-N 0 0 157.238 0.652 10 0 ACAERN O=C(NCC1CSC1)C(F)F 575488779 352350481 /nfs/dbraw/zinc/35/04/81/352350481.db2.gz XKEMJROZFKLSEC-UHFFFAOYSA-N 0 0 181.207 0.731 10 0 ACAERN O=C1NCCN1C[C@@H]1CC12CC2 575488804 352350491 /nfs/dbraw/zinc/35/04/91/352350491.db2.gz XWLPPLZQVWSKOR-ZETCQYMHSA-N 0 0 166.224 0.812 10 0 ACAERN C[C@H]1COC[C@H]1N(C)C(N)=O 575488901 352350555 /nfs/dbraw/zinc/35/05/55/352350555.db2.gz YYSZPTZLSPKGAP-NTSWFWBYSA-N 0 0 158.201 0.032 10 0 ACAERN Cn1nnnc1[C@H](N)c1ccsc1 575488790 352350562 /nfs/dbraw/zinc/35/05/62/352350562.db2.gz XMEMITSHXFFWIO-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN CC(=O)Nc1ccc(C(N)=S)nc1 575488919 352350659 /nfs/dbraw/zinc/35/06/59/352350659.db2.gz SUKWXEYHIQMAEM-UHFFFAOYSA-N 0 0 195.247 0.674 10 0 ACAERN NC(=S)c1ccc(NC=O)nc1 575488862 352350675 /nfs/dbraw/zinc/35/06/75/352350675.db2.gz RTYKVASFYHLAKN-UHFFFAOYSA-N 0 0 181.220 0.284 10 0 ACAERN O=C1CNCN1[C@@H]1CCC[C@H]2C[C@H]21 575488773 352350680 /nfs/dbraw/zinc/35/06/80/352350680.db2.gz REMVLKSTAJDREL-DJLDLDEBSA-N 0 0 180.251 0.564 10 0 ACAERN Cn1nnnc1[C@@H](N)c1ccsc1 575488789 352350711 /nfs/dbraw/zinc/35/07/11/352350711.db2.gz XMEMITSHXFFWIO-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN NNC(=S)NC[C@@H]1CCC[C@@H]2C[C@H]12 575488800 352350718 /nfs/dbraw/zinc/35/07/18/352350718.db2.gz XVLKNRUXWYIUPQ-CSMHCCOUSA-N 0 0 199.323 0.760 10 0 ACAERN NNC(=S)NC[C@@H]1CCC[C@H]2C[C@H]21 575488799 352350743 /nfs/dbraw/zinc/35/07/43/352350743.db2.gz XVLKNRUXWYIUPQ-BIIVOSGPSA-N 0 0 199.323 0.760 10 0 ACAERN O=C1NCCN1C[C@H]1CC12CC2 575488803 352350788 /nfs/dbraw/zinc/35/07/88/352350788.db2.gz XWLPPLZQVWSKOR-SSDOTTSWSA-N 0 0 166.224 0.812 10 0 ACAERN O=C1CNCN1[C@@H]1CCC[C@@H]2C[C@@H]21 575488774 352350807 /nfs/dbraw/zinc/35/08/07/352350807.db2.gz REMVLKSTAJDREL-HRDYMLBCSA-N 0 0 180.251 0.564 10 0 ACAERN CCCC(=O)c1nnnn1C 575488860 352350830 /nfs/dbraw/zinc/35/08/30/352350830.db2.gz YUCRIVKVARHBCS-UHFFFAOYSA-N 0 0 154.173 0.193 10 0 ACAERN C[C@H]1COC[C@@H]1N(C)C(N)=O 575488906 352350847 /nfs/dbraw/zinc/35/08/47/352350847.db2.gz YYSZPTZLSPKGAP-WDSKDSINSA-N 0 0 158.201 0.032 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1cncc(F)n1 575488996 352351125 /nfs/dbraw/zinc/35/11/25/352351125.db2.gz VFMACLFYFCCAGX-PHDIDXHHSA-N 0 0 185.202 0.797 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1cncc(F)n1 575488997 352351213 /nfs/dbraw/zinc/35/12/13/352351213.db2.gz VFMACLFYFCCAGX-RITPCOANSA-N 0 0 185.202 0.797 10 0 ACAERN CC1(N2C(=O)CCCNC2=O)CC1 575488927 352351251 /nfs/dbraw/zinc/35/12/51/352351251.db2.gz TXNKHJQBUAMKDQ-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN CC(C)CN1C(=O)CCCNC1=O 575489029 352351268 /nfs/dbraw/zinc/35/12/68/352351268.db2.gz VVBUDPSXNVNSAV-UHFFFAOYSA-N 0 0 184.239 0.974 10 0 ACAERN C[C@H](Nc1cncc(F)n1)[C@@H](C)O 575488995 352351272 /nfs/dbraw/zinc/35/12/72/352351272.db2.gz VFMACLFYFCCAGX-NTSWFWBYSA-N 0 0 185.202 0.797 10 0 ACAERN C[C@H](O)[C@H](C)Nc1cncc(F)n1 575488998 352351314 /nfs/dbraw/zinc/35/13/14/352351314.db2.gz VFMACLFYFCCAGX-WDSKDSINSA-N 0 0 185.202 0.797 10 0 ACAERN Cc1c(Cl)cncc1NCC(N)=O 575488988 352351322 /nfs/dbraw/zinc/35/13/22/352351322.db2.gz UTTWMIBWBHVNLZ-UHFFFAOYSA-N 0 0 199.641 0.941 10 0 ACAERN NC(=O)NC(=O)[C@@H]1CCC[C@H]2C[C@H]21 575489071 352352074 /nfs/dbraw/zinc/35/20/74/352352074.db2.gz XPHMRVFYRIFKAH-RRKCRQDMSA-N 0 0 182.223 0.618 10 0 ACAERN Nc1cnn(-c2cncc(Cl)c2)n1 575489133 352351836 /nfs/dbraw/zinc/35/18/36/352351836.db2.gz ZMOLRQLIHDBSGF-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN N=NC(N)Nc1cncc(Cl)c1 575489060 352352032 /nfs/dbraw/zinc/35/20/32/352352032.db2.gz XFQVJWVFHRUHMB-UHFFFAOYSA-N 0 0 185.618 0.545 10 0 ACAERN CNC(=O)CNc1cncc(Cl)c1 575489079 352352103 /nfs/dbraw/zinc/35/21/03/352352103.db2.gz XTUAVYURTWCWRP-UHFFFAOYSA-N 0 0 199.641 0.893 10 0 ACAERN Cc1ccncc1C(=O)NC(N)=O 575489044 352352133 /nfs/dbraw/zinc/35/21/33/352352133.db2.gz WLRRNDMCUNTODK-UHFFFAOYSA-N 0 0 179.179 0.199 10 0 ACAERN NC(=O)NC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 575489070 352352157 /nfs/dbraw/zinc/35/21/57/352352157.db2.gz XPHMRVFYRIFKAH-QYNIQEEDSA-N 0 0 182.223 0.618 10 0 ACAERN FC1(Cc2ccns2)CNC1 575489339 352353102 /nfs/dbraw/zinc/35/31/02/352353102.db2.gz BTNUBBFXFYHSAV-UHFFFAOYSA-N 0 0 172.228 0.997 10 0 ACAERN Cn1nnnc1C(=O)C(C)(F)F 575489350 352353288 /nfs/dbraw/zinc/35/32/88/352353288.db2.gz CBCZOTIYMVYBGL-UHFFFAOYSA-N 0 0 176.126 0.048 10 0 ACAERN C[C@H]1CCC[C@@H]1N(C)C(N)N=N 575489456 352353844 /nfs/dbraw/zinc/35/38/44/352353844.db2.gz IVZLRGKAQBOHGZ-BQBZGAKWSA-N 0 0 170.260 0.505 10 0 ACAERN CNC(=O)NCC1CSC1 575489565 352353857 /nfs/dbraw/zinc/35/38/57/352353857.db2.gz GVZPEFLXAXFPDP-UHFFFAOYSA-N 0 0 160.242 0.278 10 0 ACAERN O=C1CC(=O)N(CC2CSC2)C1 575489511 352353980 /nfs/dbraw/zinc/35/39/80/352353980.db2.gz FYCURGYTZPUXIP-UHFFFAOYSA-N 0 0 185.248 0.151 10 0 ACAERN C[C@@H]1CCC[C@H]1N(C)C(N)N=N 575489458 352353989 /nfs/dbraw/zinc/35/39/89/352353989.db2.gz IVZLRGKAQBOHGZ-RNFRBKRXSA-N 0 0 170.260 0.505 10 0 ACAERN O=C1NCCN1CC1CSC1 575489513 352354089 /nfs/dbraw/zinc/35/40/89/352354089.db2.gz FYOKUQSVJZDFGH-UHFFFAOYSA-N 0 0 172.253 0.375 10 0 ACAERN C[C@H]1CCC[C@H]1N(C)C(N)N=N 575489457 352354097 /nfs/dbraw/zinc/35/40/97/352354097.db2.gz IVZLRGKAQBOHGZ-NKWVEPMBSA-N 0 0 170.260 0.505 10 0 ACAERN C[C@@H]1CCC[C@@H]1N(C)C(N)N=N 575489459 352354126 /nfs/dbraw/zinc/35/41/26/352354126.db2.gz IVZLRGKAQBOHGZ-RQJHMYQMSA-N 0 0 170.260 0.505 10 0 ACAERN Nc1cncc(NCC2CSC2)n1 575489465 352354135 /nfs/dbraw/zinc/35/41/35/352354135.db2.gz FHMPKCKGTOFVLU-UHFFFAOYSA-N 0 0 196.279 0.834 10 0 ACAERN C[C@@H]1NCN(CC2CSC2)C1=O 575489675 352354550 /nfs/dbraw/zinc/35/45/50/352354550.db2.gz HOXBEUJTQCUYKB-LURJTMIESA-N 0 0 186.280 0.127 10 0 ACAERN Nc1cnn(Cc2ccns2)c1 575489666 352354596 /nfs/dbraw/zinc/35/45/96/352354596.db2.gz HOTHVRNKBUTLFH-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN C[C@H]1NCN(CC2CSC2)C1=O 575489676 352354660 /nfs/dbraw/zinc/35/46/60/352354660.db2.gz HOXBEUJTQCUYKB-ZCFIWIBFSA-N 0 0 186.280 0.127 10 0 ACAERN CC(C)(C)n1cc(C(=N)NO)cn1 575490110 352355981 /nfs/dbraw/zinc/35/59/81/352355981.db2.gz XDNMIVIGVRWWSE-UHFFFAOYSA-N 0 0 182.227 0.942 10 0 ACAERN C[C@@H]1CCCCC[C@@]1(O)C(N)=O 575490106 352356039 /nfs/dbraw/zinc/35/60/39/352356039.db2.gz XDEJRSGRBWIZKF-APPZFPTMSA-N 0 0 171.240 0.803 10 0 ACAERN C[C@H]1CCCCC[C@@]1(O)C(N)=O 575490107 352356065 /nfs/dbraw/zinc/35/60/65/352356065.db2.gz XDEJRSGRBWIZKF-CBAPKCEASA-N 0 0 171.240 0.803 10 0 ACAERN C[C@H]1CCCCC[C@]1(O)C(N)=O 575490108 352356075 /nfs/dbraw/zinc/35/60/75/352356075.db2.gz XDEJRSGRBWIZKF-IONNQARKSA-N 0 0 171.240 0.803 10 0 ACAERN C[C@@H]1CCCCC[C@]1(O)C(N)=O 575490109 352356193 /nfs/dbraw/zinc/35/61/93/352356193.db2.gz XDEJRSGRBWIZKF-VXNVDRBHSA-N 0 0 171.240 0.803 10 0 ACAERN NC(=S)NCC1CSC1 575490297 352356832 /nfs/dbraw/zinc/35/68/32/352356832.db2.gz JWXOLZQOEQAULD-UHFFFAOYSA-N 0 0 162.283 0.183 10 0 ACAERN CC1CC(C(=O)c2nnn(C)n2)C1 575490443 352357316 /nfs/dbraw/zinc/35/73/16/352357316.db2.gz FDKCYECBTNGHHM-UHFFFAOYSA-N 0 0 180.211 0.439 10 0 ACAERN O=C1CCN(CC2CSC2)C1 575490399 352357558 /nfs/dbraw/zinc/35/75/58/352357558.db2.gz LSXOTMNKPVHNHE-UHFFFAOYSA-N 0 0 171.265 0.624 10 0 ACAERN Cn1nnnc1-c1ccc(C=O)s1 575490434 352357598 /nfs/dbraw/zinc/35/75/98/352357598.db2.gz MNKHXJUVZFJLOQ-UHFFFAOYSA-N 0 0 194.219 0.751 10 0 ACAERN NC(=O)NC(=O)C1CC2(CCC2)C1 575490483 352357692 /nfs/dbraw/zinc/35/76/92/352357692.db2.gz GATLQWZNAWIYCE-UHFFFAOYSA-N 0 0 182.223 0.762 10 0 ACAERN CCNC(=S)NCC1CSC1 575490543 352357975 /nfs/dbraw/zinc/35/79/75/352357975.db2.gz OXHZFRPLVZEAGO-UHFFFAOYSA-N 0 0 190.337 0.833 10 0 ACAERN C[C@H]1C[N@H+](CC(=O)[O-])C[C@@H](C)[C@@H]1O 575490600 352357988 /nfs/dbraw/zinc/35/79/88/352357988.db2.gz PSCBMPYGKUDIJM-QMSLJYSESA-N 0 0 187.239 0.020 10 0 ACAERN CC1CC(C(=O)c2nnnn2C)C1 575490593 352358014 /nfs/dbraw/zinc/35/80/14/352358014.db2.gz IGKDUDNHAROAFN-UHFFFAOYSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@H]1C[NH+](CC(=O)[O-])C[C@H](C)C1O 575490599 352358046 /nfs/dbraw/zinc/35/80/46/352358046.db2.gz PSCBMPYGKUDIJM-BQBZGAKWSA-N 0 0 187.239 0.020 10 0 ACAERN CC(C)C(C)(C)NC(=S)NN 575490558 352358112 /nfs/dbraw/zinc/35/81/12/352358112.db2.gz PBRTUZOANOARQY-UHFFFAOYSA-N 0 0 175.301 0.759 10 0 ACAERN O=C1N(CC2CSC2)CNC12CC2 575490617 352358126 /nfs/dbraw/zinc/35/81/26/352358126.db2.gz QIEOGYLWYDGOEP-UHFFFAOYSA-N 0 0 198.291 0.271 10 0 ACAERN NC(=O)NCC1CSC1 575490540 352358322 /nfs/dbraw/zinc/35/83/22/352358322.db2.gz ONHPLRZVPWMZFQ-UHFFFAOYSA-N 0 0 146.215 0.018 10 0 ACAERN C[C@@H]1C[NH+](CC(=O)[O-])C[C@@H](C)C1O 575490601 352358326 /nfs/dbraw/zinc/35/83/26/352358326.db2.gz PSCBMPYGKUDIJM-RNFRBKRXSA-N 0 0 187.239 0.020 10 0 ACAERN CNC(=S)NCC1CSC1 575490571 352358331 /nfs/dbraw/zinc/35/83/31/352358331.db2.gz PEHMUMZDEAWZRU-UHFFFAOYSA-N 0 0 176.310 0.443 10 0 ACAERN C[C@@H]1NCC(=O)N1CC1CSC1 575490702 352358747 /nfs/dbraw/zinc/35/87/47/352358747.db2.gz ROKRZCNFTYVUMI-ZCFIWIBFSA-N 0 0 186.280 0.127 10 0 ACAERN C[C@H]1NCC(=O)N1CC1CSC1 575490701 352358893 /nfs/dbraw/zinc/35/88/93/352358893.db2.gz ROKRZCNFTYVUMI-LURJTMIESA-N 0 0 186.280 0.127 10 0 ACAERN CC(C)C(C)(C)N1C(=O)CNC1=O 575490710 352359006 /nfs/dbraw/zinc/35/90/06/352359006.db2.gz RUJSLQMPRUWSJB-UHFFFAOYSA-N 0 0 184.239 0.973 10 0 ACAERN Nc1cnc(NCC2CSC2)cn1 575491072 352360193 /nfs/dbraw/zinc/36/01/93/352360193.db2.gz ZDDLXEAYWKKLIX-UHFFFAOYSA-N 0 0 196.279 0.834 10 0 ACAERN OC1(Cc2ccns2)C[NH2+]C1 575491123 352360663 /nfs/dbraw/zinc/36/06/63/352360663.db2.gz ZYXYYSQSWPJYFW-UHFFFAOYSA-N 0 0 170.237 0.020 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]([NH+]2CCCC2)C1 575491159 352360692 /nfs/dbraw/zinc/36/06/92/352360692.db2.gz CTRZFVYPNFTCQL-OCAPTIKFSA-N 0 0 169.224 0.945 10 0 ACAERN CC1C[NH+]([C@H]2C[C@@H](C(=O)[O-])C2)C1 575491191 352360704 /nfs/dbraw/zinc/36/07/04/352360704.db2.gz DXTQYAHZBAUXAA-OCAPTIKFSA-N 0 0 169.224 0.801 10 0 ACAERN CCNC(=O)NCC1CSC1 575491124 352360879 /nfs/dbraw/zinc/36/08/79/352360879.db2.gz ZZVLCVSMKFJRQJ-UHFFFAOYSA-N 0 0 174.269 0.669 10 0 ACAERN CC1C[NH+](C2CC(C(=O)[O-])C2)C1 575491192 352361070 /nfs/dbraw/zinc/36/10/70/352361070.db2.gz DXTQYAHZBAUXAA-UHFFFAOYSA-N 0 0 169.224 0.801 10 0 ACAERN [NH3+][C@@H]1CC=C(c2n[nH]c(=O)[n-]2)C1 575491467 352361965 /nfs/dbraw/zinc/36/19/65/352361965.db2.gz COEAQYUOLQRYTR-RXMQYKEDSA-N 0 0 166.184 0.015 10 0 ACAERN [NH3+][C@H]1CC=C(c2n[nH]c(=O)[n-]2)C1 575491469 352362198 /nfs/dbraw/zinc/36/21/98/352362198.db2.gz COEAQYUOLQRYTR-YFKPBYRVSA-N 0 0 166.184 0.015 10 0 ACAERN CCC(F)(F)c1nc(N)nc(N)n1 575491599 352362740 /nfs/dbraw/zinc/36/27/40/352362740.db2.gz LBORSZRQJLWPTN-UHFFFAOYSA-N 0 0 189.169 0.199 10 0 ACAERN Cc1noc(Cn2ccnn2)c1N 575491550 352363084 /nfs/dbraw/zinc/36/30/84/352363084.db2.gz FSXYWHKYEUUXTL-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN CC1CC(C(=O)NC(N)=O)C1 575491708 352363566 /nfs/dbraw/zinc/36/35/66/352363566.db2.gz ZNZHIRXZKXXEJO-UHFFFAOYSA-N 0 0 156.185 0.227 10 0 ACAERN O=C([O-])C1CC([NH+]2CC=CC2)C1 575491801 352364154 /nfs/dbraw/zinc/36/41/54/352364154.db2.gz NSVSEUXRJVMYJD-UHFFFAOYSA-N 0 0 167.208 0.721 10 0 ACAERN Cc1noc(C[S@](C)=O)c1N 575491867 352364221 /nfs/dbraw/zinc/36/42/21/352364221.db2.gz NIZYLDHAJZCDEN-NSHDSACASA-N 0 0 174.225 0.444 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]([NH+]2CC=CC2)C1 575491798 352364287 /nfs/dbraw/zinc/36/42/87/352364287.db2.gz NSVSEUXRJVMYJD-OCAPTIKFSA-N 0 0 167.208 0.721 10 0 ACAERN c1cc2c(o1)C1(COC1)NCC2 575491907 352365061 /nfs/dbraw/zinc/36/50/61/352365061.db2.gz QFCFIRJZYHUMSC-UHFFFAOYSA-N 0 0 165.192 0.651 10 0 ACAERN Cc1noc(C[S@@](C)=O)c1N 575491865 352364452 /nfs/dbraw/zinc/36/44/52/352364452.db2.gz NIZYLDHAJZCDEN-LLVKDONJSA-N 0 0 174.225 0.444 10 0 ACAERN CC1CN(C(=O)CC(N)=S)C1 575491876 352364915 /nfs/dbraw/zinc/36/49/15/352364915.db2.gz NNHCWCXAZCEONS-UHFFFAOYSA-N 0 0 172.253 0.141 10 0 ACAERN COC(=O)[C@H]1NCCc2ccoc21 575492008 352365468 /nfs/dbraw/zinc/36/54/68/352365468.db2.gz RTZFCZVWMOKTOX-ZETCQYMHSA-N 0 0 181.191 0.639 10 0 ACAERN COC(=O)[C@@H]1NCCc2ccoc21 575492004 352365669 /nfs/dbraw/zinc/36/56/69/352365669.db2.gz RTZFCZVWMOKTOX-SSDOTTSWSA-N 0 0 181.191 0.639 10 0 ACAERN O=C1CO[C@H](c2cnccn2)C1 575492112 352365722 /nfs/dbraw/zinc/36/57/22/352365722.db2.gz VCXUGUXKWGKEAZ-QMMMGPOBSA-N 0 0 164.164 0.507 10 0 ACAERN O=C1CO[C@@H](c2cnccn2)C1 575492105 352365726 /nfs/dbraw/zinc/36/57/26/352365726.db2.gz VCXUGUXKWGKEAZ-MRVPVSSYSA-N 0 0 164.164 0.507 10 0 ACAERN O=C([O-])C1CC([NH+]2CC3(CC3)C2)C1 575492185 352366199 /nfs/dbraw/zinc/36/61/99/352366199.db2.gz VWJMEXXYLNBBSO-UHFFFAOYSA-N 0 0 181.235 0.945 10 0 ACAERN C[C@H]1CC[N@@H+]1C1CC(C(=O)[O-])C1 575492240 352366283 /nfs/dbraw/zinc/36/62/83/352366283.db2.gz XXAPAPGOBQRPAW-KKMMWDRVSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@H]1C[C@@H](C(=O)[O-])C1 575492241 352366301 /nfs/dbraw/zinc/36/63/01/352366301.db2.gz XXAPAPGOBQRPAW-PRJMDXOYSA-N 0 0 169.224 0.944 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]([NH+]2CC3(CC3)C2)C1 575492184 352366312 /nfs/dbraw/zinc/36/63/12/352366312.db2.gz VWJMEXXYLNBBSO-OCAPTIKFSA-N 0 0 181.235 0.945 10 0 ACAERN C[C@@H]1CC[N@@H+]1C1CC(C(=O)[O-])C1 575492239 352366338 /nfs/dbraw/zinc/36/63/38/352366338.db2.gz XXAPAPGOBQRPAW-JECWYVHBSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@H]1CC[N@@H+]1[C@H]1C[C@@H](C(=O)[O-])C1 575492238 352366355 /nfs/dbraw/zinc/36/63/55/352366355.db2.gz XXAPAPGOBQRPAW-BIIVOSGPSA-N 0 0 169.224 0.944 10 0 ACAERN CC(=O)C1(c2nc(C)no2)CC1 575492312 352366907 /nfs/dbraw/zinc/36/69/07/352366907.db2.gz AZTHAPCRDAMKNG-UHFFFAOYSA-N 0 0 166.180 0.999 10 0 ACAERN CNc1nc(C)ccc1CO 575492510 352367595 /nfs/dbraw/zinc/36/75/95/352367595.db2.gz COZQBVJWVCXEOD-UHFFFAOYSA-N 0 0 152.197 0.924 10 0 ACAERN CN(C)Nc1nc(F)ncc1N 575492462 352367599 /nfs/dbraw/zinc/36/75/99/352367599.db2.gz AXIYUWMUVLAZDH-UHFFFAOYSA-N 0 0 171.179 0.086 10 0 ACAERN CC1CC(CNc2n[nH]c(N)n2)C1 575492453 352367616 /nfs/dbraw/zinc/36/76/16/352367616.db2.gz ATYWCCQIGKMDDJ-UHFFFAOYSA-N 0 0 181.243 0.097 10 0 ACAERN CC1CC(CN2CC(=O)CC2=O)C1 575492464 352367698 /nfs/dbraw/zinc/36/76/98/352367698.db2.gz AXXUEJCETGLLBS-UHFFFAOYSA-N 0 0 181.235 0.834 10 0 ACAERN CC1CC(CNC(=S)NN)C1 575492479 352367735 /nfs/dbraw/zinc/36/77/35/352367735.db2.gz BKUXNZMSSVUKKM-UHFFFAOYSA-N 0 0 173.285 0.370 10 0 ACAERN CN(c1nc(F)ncc1N)C1CC1 575492541 352368184 /nfs/dbraw/zinc/36/81/84/352368184.db2.gz DFEXONWRVXPVQH-UHFFFAOYSA-N 0 0 182.202 0.797 10 0 ACAERN N=NC(N)NCC1CC2(CCC2)C1 575492627 352368478 /nfs/dbraw/zinc/36/84/78/352368478.db2.gz FGOQFJGERXVPSE-UHFFFAOYSA-N 0 0 182.271 0.554 10 0 ACAERN C[C@H](O)[C@@](C)(N)C(F)(F)F 575492672 352368783 /nfs/dbraw/zinc/36/87/83/352368783.db2.gz CGAXLJHRAUAPDG-IUYQGCFVSA-N 0 0 157.135 0.647 10 0 ACAERN C[C@H](O)[C@](C)(N)C(F)(F)F 575492671 352368869 /nfs/dbraw/zinc/36/88/69/352368869.db2.gz CGAXLJHRAUAPDG-IMJSIDKUSA-N 0 0 157.135 0.647 10 0 ACAERN C[C@@H](O)[C@](C)(N)C(F)(F)F 575492670 352368978 /nfs/dbraw/zinc/36/89/78/352368978.db2.gz CGAXLJHRAUAPDG-DMTCNVIQSA-N 0 0 157.135 0.647 10 0 ACAERN C[C@@H](O)[C@@](C)(N)C(F)(F)F 575492673 352369023 /nfs/dbraw/zinc/36/90/23/352369023.db2.gz CGAXLJHRAUAPDG-QWWZWVQMSA-N 0 0 157.135 0.647 10 0 ACAERN C/C=C/C(=O)N[C@H]1CO[C@H](C)C1 575492695 352369040 /nfs/dbraw/zinc/36/90/40/352369040.db2.gz HIIPCQNKKJMXHE-ATXJSMISSA-N 0 0 169.224 0.856 10 0 ACAERN C/C=C/C(=O)N[C@H]1CO[C@@H](C)C1 575492696 352369083 /nfs/dbraw/zinc/36/90/83/352369083.db2.gz HIIPCQNKKJMXHE-XMYQNILUSA-N 0 0 169.224 0.856 10 0 ACAERN CC(C)([NH3+])C(=O)Nc1cnsc1 575492690 352369123 /nfs/dbraw/zinc/36/91/23/352369123.db2.gz JMJRUPCJJKMCQJ-UHFFFAOYSA-N 0 0 185.252 0.819 10 0 ACAERN CCNC(=O)Nc1csnn1 575492912 352369664 /nfs/dbraw/zinc/36/96/64/352369664.db2.gz NDURQQXDKRRHQQ-UHFFFAOYSA-N 0 0 172.213 0.680 10 0 ACAERN CSCCc1ncc(N)cn1 575506746 352437727 /nfs/dbraw/zinc/43/77/27/352437727.db2.gz HYQMKMFYMMQMTQ-UHFFFAOYSA-N 0 0 169.253 0.964 10 0 ACAERN CC1CC(CNC(N)N=N)C1 575492816 352369609 /nfs/dbraw/zinc/36/96/09/352369609.db2.gz IBOVYLMJKCBGAK-UHFFFAOYSA-N 0 0 156.233 0.020 10 0 ACAERN CC1CC(CN2CCC(=O)C2=O)C1 575492877 352369847 /nfs/dbraw/zinc/36/98/47/352369847.db2.gz JGJQRSYLLQPIOQ-UHFFFAOYSA-N 0 0 181.235 0.834 10 0 ACAERN CON(C)c1nc(F)ncc1N 575493005 352370490 /nfs/dbraw/zinc/37/04/90/352370490.db2.gz KUCFTSRXQBVBFN-UHFFFAOYSA-N 0 0 172.163 0.196 10 0 ACAERN CC1CC(CNC=O)C1 575493101 352371133 /nfs/dbraw/zinc/37/11/33/352371133.db2.gz MSNLUDMCTYRYLE-UHFFFAOYSA-N 0 0 127.187 0.779 10 0 ACAERN Nc1cnc(F)nc1N1CCCC1 575493457 352372803 /nfs/dbraw/zinc/37/28/03/352372803.db2.gz NWEUEYFIRXAZOG-UHFFFAOYSA-N 0 0 182.202 0.798 10 0 ACAERN CCNc1nc(C)ccc1C(N)=O 575493526 352372958 /nfs/dbraw/zinc/37/29/58/352372958.db2.gz PUUFQMZNAIDDEY-UHFFFAOYSA-N 0 0 179.223 0.921 10 0 ACAERN CC1CC(CN2CNCC2=O)C1 575493476 352372975 /nfs/dbraw/zinc/37/29/75/352372975.db2.gz ODRAPCTXSPEOEI-UHFFFAOYSA-N 0 0 168.240 0.422 10 0 ACAERN C=CC(=O)N1C[C@@H](C)C(=O)[C@H](C)C1 575493447 352373006 /nfs/dbraw/zinc/37/30/06/352373006.db2.gz DCJDIYQIVLERNY-HTQZYQBOSA-N 0 0 181.235 0.856 10 0 ACAERN C=CC(=O)N1C[C@H](C)C(=O)[C@H](C)C1 575493450 352373052 /nfs/dbraw/zinc/37/30/52/352373052.db2.gz DCJDIYQIVLERNY-OCAPTIKFSA-N 0 0 181.235 0.856 10 0 ACAERN C=CC(=O)N1C[C@H](C)C(=O)[C@@H](C)C1 575493451 352373075 /nfs/dbraw/zinc/37/30/75/352373075.db2.gz DCJDIYQIVLERNY-YUMQZZPRSA-N 0 0 181.235 0.856 10 0 ACAERN CC1CC(CN2C(=O)CN[C@@H]2C)C1 575493608 352373736 /nfs/dbraw/zinc/37/37/36/352373736.db2.gz RKJWXSRWBQTRHI-MGURRDGZSA-N 0 0 182.267 0.810 10 0 ACAERN CC1CC(CN2C(=O)CN[C@H]2C)C1 575493610 352373761 /nfs/dbraw/zinc/37/37/61/352373761.db2.gz RKJWXSRWBQTRHI-QJAFJHJLSA-N 0 0 182.267 0.810 10 0 ACAERN Nc1cnc(F)nc1N1CCC1 575494069 352376372 /nfs/dbraw/zinc/37/63/72/352376372.db2.gz UMEWVSIBRMHIIA-UHFFFAOYSA-N 0 0 168.175 0.408 10 0 ACAERN CNC(=O)Nc1cnsc1 575493674 352374311 /nfs/dbraw/zinc/37/43/11/352374311.db2.gz STZKXNVJLGRGPW-UHFFFAOYSA-N 0 0 157.198 0.894 10 0 ACAERN CC(=O)CC(=O)Nc1csnn1 575493773 352374389 /nfs/dbraw/zinc/37/43/89/352374389.db2.gz UOSJMPQHFPMSLN-UHFFFAOYSA-N 0 0 185.208 0.456 10 0 ACAERN Cn1cc(CNc2cnsc2)nn1 575493839 352375032 /nfs/dbraw/zinc/37/50/32/352375032.db2.gz NRZCKUZGGFCDNB-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN Cc1nnc(C23CC(C)(C[NH2+]2)C3)[nH]1 575493970 352375702 /nfs/dbraw/zinc/37/57/02/352375702.db2.gz SPEDZFBXEFCSRG-UHFFFAOYSA-N 0 0 178.239 0.712 10 0 ACAERN C[C@@H](O)C(C)(C)n1cc(N)cn1 575493984 352375730 /nfs/dbraw/zinc/37/57/30/352375730.db2.gz MVWFRIHQMRTEFY-ZCFIWIBFSA-N 0 0 169.228 0.581 10 0 ACAERN CC1CC(CN2CCNCC2=O)C1 575493989 352375777 /nfs/dbraw/zinc/37/57/77/352375777.db2.gz SWRFRTRVYCVVDM-UHFFFAOYSA-N 0 0 182.267 0.464 10 0 ACAERN C[C@H](O)C(C)(C)n1cc(N)cn1 575493983 352375921 /nfs/dbraw/zinc/37/59/21/352375921.db2.gz MVWFRIHQMRTEFY-LURJTMIESA-N 0 0 169.228 0.581 10 0 ACAERN CCN(C)c1nc(F)ncc1N 575494045 352376240 /nfs/dbraw/zinc/37/62/40/352376240.db2.gz UHBVCEZEDZPZLU-UHFFFAOYSA-N 0 0 170.191 0.654 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 575494107 352376247 /nfs/dbraw/zinc/37/62/47/352376247.db2.gz VHHSCWNGMLVZJG-OOZYFLPDSA-N 0 0 167.208 0.625 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2 575494106 352376304 /nfs/dbraw/zinc/37/63/04/352376304.db2.gz VHHSCWNGMLVZJG-LKEWCRSYSA-N 0 0 167.208 0.625 10 0 ACAERN CC12C[NH2+]C(c3n[nH]c(=O)[n-]3)(C1)C2 575494097 352376329 /nfs/dbraw/zinc/37/63/29/352376329.db2.gz VEXNOARCAKIDFM-UHFFFAOYSA-N 0 0 180.211 0.109 10 0 ACAERN O=C1CC[C@H](CNc2cnsc2)N1 575494440 352378199 /nfs/dbraw/zinc/37/81/99/352378199.db2.gz ZEJNDAQNENKLBG-ZCFIWIBFSA-N 0 0 197.263 0.834 10 0 ACAERN O=C1CC[C@@H](CNc2cnsc2)N1 575494438 352378212 /nfs/dbraw/zinc/37/82/12/352378212.db2.gz ZEJNDAQNENKLBG-LURJTMIESA-N 0 0 197.263 0.834 10 0 ACAERN Cc1ccc(C(=O)N(C)C)c(N)n1 575494500 352378556 /nfs/dbraw/zinc/37/85/56/352378556.db2.gz XVUAENAJMSOZTQ-UHFFFAOYSA-N 0 0 179.223 0.674 10 0 ACAERN CC1CC(CN2CN[C@@H](C)C2=O)C1 575494503 352378651 /nfs/dbraw/zinc/37/86/51/352378651.db2.gz XWKUXZPEXVUOAU-MGURRDGZSA-N 0 0 182.267 0.810 10 0 ACAERN CC1CC(CN2CN[C@H](C)C2=O)C1 575494505 352379000 /nfs/dbraw/zinc/37/90/00/352379000.db2.gz XWKUXZPEXVUOAU-QJAFJHJLSA-N 0 0 182.267 0.810 10 0 ACAERN NNC(=S)NCC1CC2(CCC2)C1 575494617 352379721 /nfs/dbraw/zinc/37/97/21/352379721.db2.gz ZPMPTKZOBJPMHR-UHFFFAOYSA-N 0 0 199.323 0.905 10 0 ACAERN C=CC(=O)N1CCC(=O)[C@H](C)C1 575494728 352380259 /nfs/dbraw/zinc/38/02/59/352380259.db2.gz ZAPBUQODPVPXCC-SSDOTTSWSA-N 0 0 167.208 0.610 10 0 ACAERN C=CC(=O)N1CCC(=O)[C@@H](C)C1 575494729 352380275 /nfs/dbraw/zinc/38/02/75/352380275.db2.gz ZAPBUQODPVPXCC-ZETCQYMHSA-N 0 0 167.208 0.610 10 0 ACAERN Cc1c(N)nnn1C[C@@H]1CC1(F)F 575494879 352380902 /nfs/dbraw/zinc/38/09/02/352380902.db2.gz TXLSZVJMTUKBGL-YFKPBYRVSA-N 0 0 188.181 0.824 10 0 ACAERN Cc1c(N)nnn1C[C@H]1CC1(F)F 575494878 352380977 /nfs/dbraw/zinc/38/09/77/352380977.db2.gz TXLSZVJMTUKBGL-RXMQYKEDSA-N 0 0 188.181 0.824 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]([NH+]2CCOCC2)C1 575495247 352382136 /nfs/dbraw/zinc/38/21/36/352382136.db2.gz XRQRIJMPDUOXLD-OCAPTIKFSA-N 0 0 185.223 0.182 10 0 ACAERN Nc1ncccc1Cn1ccnn1 575495751 352382714 /nfs/dbraw/zinc/38/27/14/352382714.db2.gz ANECWIPCZRYXON-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN CCC(=O)NC1(C(N)=S)CC1 575495832 352383441 /nfs/dbraw/zinc/38/34/41/352383441.db2.gz CLKGGUDKUBYBKP-UHFFFAOYSA-N 0 0 172.253 0.331 10 0 ACAERN CSc1ncnc(F)c1N 575496017 352383861 /nfs/dbraw/zinc/38/38/61/352383861.db2.gz CTQRDSSCNAZRPI-UHFFFAOYSA-N 0 0 159.189 0.920 10 0 ACAERN C[C@]1(C(=O)[N-]C#N)CCCC[C@H]1[NH3+] 575496066 352383932 /nfs/dbraw/zinc/38/39/32/352383932.db2.gz IRZCJEOINQTRIQ-APPZFPTMSA-N 0 0 181.239 0.491 10 0 ACAERN CC(C)Oc1nc(F)ncc1N 575495964 352383936 /nfs/dbraw/zinc/38/39/36/352383936.db2.gz BYUIJNVURCVRQR-UHFFFAOYSA-N 0 0 171.175 0.985 10 0 ACAERN N#C[N-]C(=O)C[C@@H]1CCCC[NH2+]1 575495955 352383938 /nfs/dbraw/zinc/38/39/38/352383938.db2.gz GNQXPCQTMVBXBY-ZETCQYMHSA-N 0 0 167.212 0.116 10 0 ACAERN COc1ncnc(F)c1N 575495939 352383942 /nfs/dbraw/zinc/38/39/42/352383942.db2.gz BJWPESMKMKITTP-UHFFFAOYSA-N 0 0 143.121 0.207 10 0 ACAERN C[C@@H]([NH3+])C(=O)C[C@@H]1CC1(F)F 575496022 352383960 /nfs/dbraw/zinc/38/39/60/352383960.db2.gz CVEMSZYZZNFKQK-RFZPGFLSSA-N 0 0 163.167 0.948 10 0 ACAERN C[C@@H]([NH3+])C(=O)C[C@H]1CC1(F)F 575496023 352383975 /nfs/dbraw/zinc/38/39/75/352383975.db2.gz CVEMSZYZZNFKQK-UHNVWZDZSA-N 0 0 163.167 0.948 10 0 ACAERN N#C[N-]C(=O)C[C@H]1CCCC[NH2+]1 575495953 352383982 /nfs/dbraw/zinc/38/39/82/352383982.db2.gz GNQXPCQTMVBXBY-SSDOTTSWSA-N 0 0 167.212 0.116 10 0 ACAERN CNc1snnc1Cn1ccnn1 575495949 352384190 /nfs/dbraw/zinc/38/41/90/352384190.db2.gz GBZSDMUJMRCYBE-UHFFFAOYSA-N 0 0 196.239 0.220 10 0 ACAERN CN(c1ncnc(F)c1N)C1CC1 575496193 352384590 /nfs/dbraw/zinc/38/45/90/352384590.db2.gz FSPFZVFGADNXOB-UHFFFAOYSA-N 0 0 182.202 0.797 10 0 ACAERN C[C@]1(C(=O)[N-]C#N)CCCC[C@@H]1[NH3+] 575496070 352384609 /nfs/dbraw/zinc/38/46/09/352384609.db2.gz IRZCJEOINQTRIQ-CBAPKCEASA-N 0 0 181.239 0.491 10 0 ACAERN C[C@@]1(C(=O)[N-]C#N)CCCC[C@H]1[NH3+] 575496073 352384662 /nfs/dbraw/zinc/38/46/62/352384662.db2.gz IRZCJEOINQTRIQ-VXNVDRBHSA-N 0 0 181.239 0.491 10 0 ACAERN Cn1cnnc1-n1ncc(Cl)c1N 575496165 352384702 /nfs/dbraw/zinc/38/47/02/352384702.db2.gz FGQOEEXORWEHCP-UHFFFAOYSA-N 0 0 198.617 0.236 10 0 ACAERN COc1nc(F)ncc1N 575496130 352384739 /nfs/dbraw/zinc/38/47/39/352384739.db2.gz DVDLHISWSTZGHQ-UHFFFAOYSA-N 0 0 143.121 0.207 10 0 ACAERN C[C@@]1(C(=O)[N-]C#N)CCCC[C@@H]1[NH3+] 575496072 352384781 /nfs/dbraw/zinc/38/47/81/352384781.db2.gz IRZCJEOINQTRIQ-IONNQARKSA-N 0 0 181.239 0.491 10 0 ACAERN Nc1c(F)ncnc1N1CC=CC1 575496377 352385251 /nfs/dbraw/zinc/38/52/51/352385251.db2.gz JULHKFAMMSQVPS-UHFFFAOYSA-N 0 0 180.186 0.574 10 0 ACAERN C[C@@H](C(N)=S)n1ccnn1 575496405 352385257 /nfs/dbraw/zinc/38/52/57/352385257.db2.gz MXTNXUOUOKXPSM-BYPYZUCNSA-N 0 0 156.214 0.125 10 0 ACAERN NCC(=O)c1c(F)cncc1F 575496339 352385282 /nfs/dbraw/zinc/38/52/82/352385282.db2.gz LWNIPLWYYGSVFR-UHFFFAOYSA-N 0 0 172.134 0.501 10 0 ACAERN C[C@H](C(N)=S)n1ccnn1 575496406 352385380 /nfs/dbraw/zinc/38/53/80/352385380.db2.gz MXTNXUOUOKXPSM-SCSAIBSYSA-N 0 0 156.214 0.125 10 0 ACAERN CCC(=O)[C@H](C)n1ccnn1 575496581 352385911 /nfs/dbraw/zinc/38/59/11/352385911.db2.gz PHWBESIWIDRSMM-LURJTMIESA-N 0 0 153.185 0.818 10 0 ACAERN Nc1cnc(F)nc1-n1ccnc1 575496449 352386015 /nfs/dbraw/zinc/38/60/15/352386015.db2.gz KXDPXFUWGDTBRJ-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN CCC(=O)[C@@H](C)n1ccnn1 575496582 352386135 /nfs/dbraw/zinc/38/61/35/352386135.db2.gz PHWBESIWIDRSMM-ZCFIWIBFSA-N 0 0 153.185 0.818 10 0 ACAERN C[C@H](O)C(=O)c1c(F)cncc1F 575497033 352388359 /nfs/dbraw/zinc/38/83/59/352388359.db2.gz UGYXQFPYUCZKKF-BYPYZUCNSA-N 0 0 187.145 0.923 10 0 ACAERN CC(C)NC(=O)Nc1nccnn1 575496748 352386556 /nfs/dbraw/zinc/38/65/56/352386556.db2.gz RCPAEWJNNILNEY-UHFFFAOYSA-N 0 0 181.199 0.402 10 0 ACAERN Nc1c(F)ncnc1N1CCCC1 575496729 352386670 /nfs/dbraw/zinc/38/66/70/352386670.db2.gz OXAPXYDUGBBZHR-UHFFFAOYSA-N 0 0 182.202 0.798 10 0 ACAERN Nc1c(F)ncnc1N1CCC1 575496707 352386710 /nfs/dbraw/zinc/38/67/10/352386710.db2.gz OPNQAXMYIQWWKJ-UHFFFAOYSA-N 0 0 168.175 0.408 10 0 ACAERN C[S@](=O)Cc1ccc(N)cn1 575496810 352387041 /nfs/dbraw/zinc/38/70/41/352387041.db2.gz SDXDPOGOQCIZFU-NSHDSACASA-N 0 0 170.237 0.542 10 0 ACAERN CC1(C)CC[C@@H](CNC=O)O1 575496778 352387076 /nfs/dbraw/zinc/38/70/76/352387076.db2.gz RUUNQDKNAKAOEE-ZETCQYMHSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H](N)C(=O)c1c(F)cncc1F 575496813 352387107 /nfs/dbraw/zinc/38/71/07/352387107.db2.gz SFQJTPAOWYIODP-SCSAIBSYSA-N 0 0 186.161 0.890 10 0 ACAERN CC1(C)CC[C@H](CNC=O)O1 575496777 352387121 /nfs/dbraw/zinc/38/71/21/352387121.db2.gz RUUNQDKNAKAOEE-SSDOTTSWSA-N 0 0 157.213 0.690 10 0 ACAERN C[S@@](=O)Cc1ccc(N)cn1 575496809 352387123 /nfs/dbraw/zinc/38/71/23/352387123.db2.gz SDXDPOGOQCIZFU-LLVKDONJSA-N 0 0 170.237 0.542 10 0 ACAERN CC1(C)NC(=O)CC12COC2 575496889 352387485 /nfs/dbraw/zinc/38/74/85/352387485.db2.gz BWDOPDKMLBTIGW-UHFFFAOYSA-N 0 0 155.197 0.302 10 0 ACAERN Nc1cnc(F)nc1N1CC=CC1 575497026 352387508 /nfs/dbraw/zinc/38/75/08/352387508.db2.gz RSXKDPPVSQJZRJ-UHFFFAOYSA-N 0 0 180.186 0.574 10 0 ACAERN Cc1c(N)cnn1-c1nccn1C 575497024 352387560 /nfs/dbraw/zinc/38/75/60/352387560.db2.gz RNTMVPJZPATNSZ-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN NC(=S)C[C@@H]1CCCS1(=O)=O 575497032 352387570 /nfs/dbraw/zinc/38/75/70/352387570.db2.gz UDTKSOMLWFMNIE-YFKPBYRVSA-N 0 0 193.293 0.240 10 0 ACAERN Cc1cc(Cl)cnc1NCC(N)=O 575497030 352387573 /nfs/dbraw/zinc/38/75/73/352387573.db2.gz UDEDPAKGCSWRAF-UHFFFAOYSA-N 0 0 199.641 0.941 10 0 ACAERN Cn1nccc1-n1ncc(Cl)c1N 575496975 352387599 /nfs/dbraw/zinc/38/75/99/352387599.db2.gz QLFRZFNRWNBRIT-UHFFFAOYSA-N 0 0 197.629 0.841 10 0 ACAERN Nc1c(F)ncnc1-n1ccnc1 575496974 352387611 /nfs/dbraw/zinc/38/76/11/352387611.db2.gz QHKCZGYAVSKBII-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN O=C1CCN(C[C@@H]2CC2(F)F)C1 575496943 352387618 /nfs/dbraw/zinc/38/76/18/352387618.db2.gz PJJAPXCJKNHRKN-LURJTMIESA-N 0 0 175.178 0.916 10 0 ACAERN NC(=S)C[C@H]1CCCS1(=O)=O 575497031 352387627 /nfs/dbraw/zinc/38/76/27/352387627.db2.gz UDTKSOMLWFMNIE-RXMQYKEDSA-N 0 0 193.293 0.240 10 0 ACAERN O=C1CCN(C[C@H]2CC2(F)F)C1 575496944 352387656 /nfs/dbraw/zinc/38/76/56/352387656.db2.gz PJJAPXCJKNHRKN-ZCFIWIBFSA-N 0 0 175.178 0.916 10 0 ACAERN Cn1ccnc1-n1nccc1N 575496959 352387674 /nfs/dbraw/zinc/38/76/74/352387674.db2.gz PVUNPDKECBHUHZ-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN CCN(C)c1ncnc(F)c1N 575496940 352387711 /nfs/dbraw/zinc/38/77/11/352387711.db2.gz PIJRZHAWVBOWEF-UHFFFAOYSA-N 0 0 170.191 0.654 10 0 ACAERN CC1(C)CC[C@@H](CNC(N)=S)O1 575497058 352388318 /nfs/dbraw/zinc/38/83/18/352388318.db2.gz USWNYHPXBAKVEB-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN COCC1(C(N)=S)CC1 575497149 352388385 /nfs/dbraw/zinc/38/83/85/352388385.db2.gz WHFVFZLNEKFJEI-UHFFFAOYSA-N 0 0 145.227 0.699 10 0 ACAERN CC1(C)CC[C@H](CNC(N)=S)O1 575497059 352388397 /nfs/dbraw/zinc/38/83/97/352388397.db2.gz USWNYHPXBAKVEB-ZCFIWIBFSA-N 0 0 188.296 0.777 10 0 ACAERN C[C@@H](O)C(=O)c1c(F)cncc1F 575497034 352388438 /nfs/dbraw/zinc/38/84/38/352388438.db2.gz UGYXQFPYUCZKKF-SCSAIBSYSA-N 0 0 187.145 0.923 10 0 ACAERN C[C@@H](CC(N)=S)n1ccnn1 575497063 352388492 /nfs/dbraw/zinc/38/84/92/352388492.db2.gz UWSMOAAJNFUAJA-YFKPBYRVSA-N 0 0 170.241 0.515 10 0 ACAERN C[C@H](CC(N)=S)n1ccnn1 575497062 352388501 /nfs/dbraw/zinc/38/85/01/352388501.db2.gz UWSMOAAJNFUAJA-RXMQYKEDSA-N 0 0 170.241 0.515 10 0 ACAERN CCCNC(=O)Nc1nccnn1 575497123 352388508 /nfs/dbraw/zinc/38/85/08/352388508.db2.gz VVYGORVNWITXIC-UHFFFAOYSA-N 0 0 181.199 0.403 10 0 ACAERN N/C=C1/NNC(=O)c2ccccc21 575497167 352388799 /nfs/dbraw/zinc/38/87/99/352388799.db2.gz WLXDOVQXJVDVQJ-VMPITWQZSA-N 0 0 175.191 0.192 10 0 ACAERN CN(C)c1ncnc(F)c1N 575497254 352388810 /nfs/dbraw/zinc/38/88/10/352388810.db2.gz SPRISAHBJZBPTF-UHFFFAOYSA-N 0 0 156.164 0.264 10 0 ACAERN Nc1cc[nH+]c(Cn2ccnn2)c1 575497334 352389448 /nfs/dbraw/zinc/38/94/48/352389448.db2.gz XCEBLRLSSYTPMO-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN Nc1c(F)ncnc1NC1CC1 575497419 352389534 /nfs/dbraw/zinc/38/95/34/352389534.db2.gz VBSHPQRFEUZGQC-UHFFFAOYSA-N 0 0 168.175 0.772 10 0 ACAERN CC(C)Oc1ncnc(F)c1N 575497601 352390215 /nfs/dbraw/zinc/39/02/15/352390215.db2.gz WUILBUCRJSNKRC-UHFFFAOYSA-N 0 0 171.175 0.985 10 0 ACAERN C[C@H](Cn1ccnn1)C(N)=S 575497634 352391162 /nfs/dbraw/zinc/39/11/62/352391162.db2.gz ZQFUBIZBAZABAO-RXMQYKEDSA-N 0 0 170.241 0.200 10 0 ACAERN CSc1nc(F)ncc1N 575497602 352391186 /nfs/dbraw/zinc/39/11/86/352391186.db2.gz WVUSXWZVSZTXIK-UHFFFAOYSA-N 0 0 159.189 0.920 10 0 ACAERN C[C@@H](Cn1ccnn1)C(N)=S 575497635 352391238 /nfs/dbraw/zinc/39/12/38/352391238.db2.gz ZQFUBIZBAZABAO-YFKPBYRVSA-N 0 0 170.241 0.200 10 0 ACAERN C[C@@H]1C(=O)NC(C)(C)C12COC2 575497763 352391433 /nfs/dbraw/zinc/39/14/33/352391433.db2.gz LCTUBQAWOBASPP-ZCFIWIBFSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@H]1C(=O)NC(C)(C)C12COC2 575497761 352391472 /nfs/dbraw/zinc/39/14/72/352391472.db2.gz LCTUBQAWOBASPP-LURJTMIESA-N 0 0 169.224 0.548 10 0 ACAERN CC[C@@H]1NC(=O)[C@H](C)C12COC2 575497756 352391651 /nfs/dbraw/zinc/39/16/51/352391651.db2.gz KZNBIFSUCCBDHP-BQBZGAKWSA-N 0 0 169.224 0.548 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](C)C12COC2 575497759 352391835 /nfs/dbraw/zinc/39/18/35/352391835.db2.gz KZNBIFSUCCBDHP-RQJHMYQMSA-N 0 0 169.224 0.548 10 0 ACAERN CC[C@H]1NC(=O)[C@@H](C)C12COC2 575497758 352391924 /nfs/dbraw/zinc/39/19/24/352391924.db2.gz KZNBIFSUCCBDHP-RNFRBKRXSA-N 0 0 169.224 0.548 10 0 ACAERN CC[C@H]1NC(=O)[C@H](C)C12COC2 575497757 352391944 /nfs/dbraw/zinc/39/19/44/352391944.db2.gz KZNBIFSUCCBDHP-NKWVEPMBSA-N 0 0 169.224 0.548 10 0 ACAERN CC(C)C[C@@H]1NC(=O)CC12COC2 575497951 352392361 /nfs/dbraw/zinc/39/23/61/352392361.db2.gz PMBLWILBRSGYRE-QMMMGPOBSA-N 0 0 183.251 0.938 10 0 ACAERN CC(C)C[C@H]1NC(=O)CC12COC2 575497950 352392433 /nfs/dbraw/zinc/39/24/33/352392433.db2.gz PMBLWILBRSGYRE-MRVPVSSYSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C(=O)N[C@H](C)C12COC2 575498084 352393007 /nfs/dbraw/zinc/39/30/07/352393007.db2.gz RIUATRCOFFVRPR-PHDIDXHHSA-N 0 0 155.197 0.157 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)C12COC2 575498085 352393225 /nfs/dbraw/zinc/39/32/25/352393225.db2.gz RIUATRCOFFVRPR-RITPCOANSA-N 0 0 155.197 0.157 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)C12COC2 575498086 352393295 /nfs/dbraw/zinc/39/32/95/352393295.db2.gz RIUATRCOFFVRPR-WDSKDSINSA-N 0 0 155.197 0.157 10 0 ACAERN C[C@H]1NC(=O)[C@H](C)C12COC2 575498083 352393318 /nfs/dbraw/zinc/39/33/18/352393318.db2.gz RIUATRCOFFVRPR-NTSWFWBYSA-N 0 0 155.197 0.157 10 0 ACAERN N=NC(N)N1CCCC2(CC2)C1 575498429 352394376 /nfs/dbraw/zinc/39/43/76/352394376.db2.gz DRBUVJPWCCFCLA-UHFFFAOYSA-N 0 0 168.244 0.260 10 0 ACAERN C[C@H]1CCN(C#N)C[C@H]1[NH3+] 575498438 352394946 /nfs/dbraw/zinc/39/49/46/352394946.db2.gz FRVQTLPTPRJSFT-NKWVEPMBSA-N 0 0 139.202 0.137 10 0 ACAERN C[C@H]1CCN(C#N)C[C@@H]1[NH3+] 575498437 352395103 /nfs/dbraw/zinc/39/51/03/352395103.db2.gz FRVQTLPTPRJSFT-BQBZGAKWSA-N 0 0 139.202 0.137 10 0 ACAERN CC[C@H]1NC(=O)CC12COC2 575498453 352395118 /nfs/dbraw/zinc/39/51/18/352395118.db2.gz YDZHJOZFKYTQPA-ZCFIWIBFSA-N 0 0 155.197 0.302 10 0 ACAERN C[C@@H]1CCN(C#N)C[C@H]1[NH3+] 575498439 352395211 /nfs/dbraw/zinc/39/52/11/352395211.db2.gz FRVQTLPTPRJSFT-RNFRBKRXSA-N 0 0 139.202 0.137 10 0 ACAERN CC[C@@H]1NC(=O)CC12COC2 575498452 352395315 /nfs/dbraw/zinc/39/53/15/352395315.db2.gz YDZHJOZFKYTQPA-LURJTMIESA-N 0 0 155.197 0.302 10 0 ACAERN CN(C1CC1)[C@@H]1CC[NH2+]C[C@@H]1F 575498873 352397587 /nfs/dbraw/zinc/39/75/87/352397587.db2.gz LJOHXPJDCUOWQN-DTWKUNHWSA-N 0 0 172.247 0.781 10 0 ACAERN CN(C1CC1)[C@H]1CC[NH2+]C[C@H]1F 575498872 352397206 /nfs/dbraw/zinc/39/72/06/352397206.db2.gz LJOHXPJDCUOWQN-BDAKNGLRSA-N 0 0 172.247 0.781 10 0 ACAERN O[C@H]1CNC(SCCF)=[NH+]C1 575498836 352397344 /nfs/dbraw/zinc/39/73/44/352397344.db2.gz GTDBXWCSRRZQMQ-UHFFFAOYSA-N 0 0 178.232 0.009 10 0 ACAERN CCCSC1=[NH+]C[C@@H](O)CN1 575498839 352397398 /nfs/dbraw/zinc/39/73/98/352397398.db2.gz HBBHRRRUXVCLGG-UHFFFAOYSA-N 0 0 174.269 0.450 10 0 ACAERN CN(C1CC1)[C@H]1CC[NH2+]C[C@@H]1F 575498874 352397447 /nfs/dbraw/zinc/39/74/47/352397447.db2.gz LJOHXPJDCUOWQN-IUCAKERBSA-N 0 0 172.247 0.781 10 0 ACAERN CN(c1cc[nH]c(=O)c1N)C1CC1 575498883 352397484 /nfs/dbraw/zinc/39/74/84/352397484.db2.gz AHUDMGUSHCAJNS-UHFFFAOYSA-N 0 0 179.223 0.968 10 0 ACAERN NC(=S)N1CC[C@@H]2C[C@@H]2C1 575499086 352398881 /nfs/dbraw/zinc/39/88/81/352398881.db2.gz DQNOHEXKZUNUAB-PHDIDXHHSA-N 0 0 156.254 0.572 10 0 ACAERN C[C@@H]1CCN(C(N)=S)C[C@@H](C)O1 575499182 352399054 /nfs/dbraw/zinc/39/90/54/352399054.db2.gz GYVJDPDVXQQICR-RNFRBKRXSA-N 0 0 188.296 0.729 10 0 ACAERN CON1CCC(NC#N)CC1 575499059 352399156 /nfs/dbraw/zinc/39/91/56/352399156.db2.gz VZGQNYOEKBQAAI-UHFFFAOYSA-N 0 0 155.201 0.083 10 0 ACAERN C[C@H]1CCN(C(N)=S)C[C@H](C)O1 575499180 352399231 /nfs/dbraw/zinc/39/92/31/352399231.db2.gz GYVJDPDVXQQICR-BQBZGAKWSA-N 0 0 188.296 0.729 10 0 ACAERN O=C([O-])/C=C/[N@@H+]1CC[C@H]2C[C@H]2C1 575499154 352399235 /nfs/dbraw/zinc/39/92/35/352399235.db2.gz 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575510171 352458994 /nfs/dbraw/zinc/45/89/94/352458994.db2.gz XABMYIPHWHIXDW-QXFUBDJGSA-N 0 0 183.251 0.938 10 0 ACAERN CC[C@@H]1C[C@@]2(CO1)OC(=N)NC2=O 575510163 352459027 /nfs/dbraw/zinc/45/90/27/352459027.db2.gz WYLRENQTMAOGBK-XRGYYRRGSA-N 0 0 184.195 0.005 10 0 ACAERN CC[C@@H]1C[C@]2(CNC(=O)[C@@H]2C)CO1 575510172 352459116 /nfs/dbraw/zinc/45/91/16/352459116.db2.gz XABMYIPHWHIXDW-XKSSXDPKSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1CCC[C@@H](CNC(N)=S)O1 575510257 352459120 /nfs/dbraw/zinc/45/91/20/352459120.db2.gz YTPSTISYYSSLND-RQJHMYQMSA-N 0 0 188.296 0.777 10 0 ACAERN CC[C@@H]1C[C@@H](NC(C)=O)CO1 575510192 352459141 /nfs/dbraw/zinc/45/91/41/352459141.db2.gz XQLYIOZBYZOKSZ-HTQZYQBOSA-N 0 0 157.213 0.690 10 0 ACAERN CC[C@@H]1C[C@H](NC(C)=O)CO1 575510193 352459142 /nfs/dbraw/zinc/45/91/42/352459142.db2.gz XQLYIOZBYZOKSZ-JGVFFNPUSA-N 0 0 157.213 0.690 10 0 ACAERN CC[C@@H]1C[C@]2(CO1)CC(=O)N2 575510264 352459415 /nfs/dbraw/zinc/45/94/15/352459415.db2.gz ZAHSVJGZGUIOKS-HTRCEHHLSA-N 0 0 155.197 0.444 10 0 ACAERN CNC(=S)NCc1cnc(C)n1C 575510328 352459445 /nfs/dbraw/zinc/45/94/45/352459445.db2.gz ABKOVYBUUCPKJJ-UHFFFAOYSA-N 0 0 198.295 0.322 10 0 ACAERN CC[C@H]1C[C@@]2(COC(N)=N2)CO1 575510289 352459451 /nfs/dbraw/zinc/45/94/51/352459451.db2.gz ZMKDVXZTKQGUPW-XPUUQOCRSA-N 0 0 170.212 0.479 10 0 ACAERN CC[C@H]1C[C@@]2(CO1)CC(=O)N2 575510267 352459552 /nfs/dbraw/zinc/45/95/52/352459552.db2.gz ZAHSVJGZGUIOKS-XPUUQOCRSA-N 0 0 155.197 0.444 10 0 ACAERN CC[C@@H]1C[C@]2(COC(N)=N2)CO1 575510286 352459564 /nfs/dbraw/zinc/45/95/64/352459564.db2.gz ZMKDVXZTKQGUPW-HTRCEHHLSA-N 0 0 170.212 0.479 10 0 ACAERN CC[C@@H]1C[C@@]2(CO1)CC(=O)N2 575510266 352459590 /nfs/dbraw/zinc/45/95/90/352459590.db2.gz ZAHSVJGZGUIOKS-SVRRBLITSA-N 0 0 155.197 0.444 10 0 ACAERN CC[C@@H]1C[C@@]2(COC(N)=N2)CO1 575510288 352459648 /nfs/dbraw/zinc/45/96/48/352459648.db2.gz ZMKDVXZTKQGUPW-SVRRBLITSA-N 0 0 170.212 0.479 10 0 ACAERN CC[C@H]1C[C@]2(COC(N)=N2)CO1 575510287 352459722 /nfs/dbraw/zinc/45/97/22/352459722.db2.gz ZMKDVXZTKQGUPW-POYBYMJQSA-N 0 0 170.212 0.479 10 0 ACAERN CC[C@H]1C[C@]2(CO1)CC(=O)N2 575510265 352459764 /nfs/dbraw/zinc/45/97/64/352459764.db2.gz ZAHSVJGZGUIOKS-POYBYMJQSA-N 0 0 155.197 0.444 10 0 ACAERN COc1ccc(N)c(N)c1F 575510307 352459837 /nfs/dbraw/zinc/45/98/37/352459837.db2.gz ZSKVILXUPOEMDN-UHFFFAOYSA-N 0 0 156.160 0.999 10 0 ACAERN Cc1ncc(CNC#N)n1C 575510350 352459840 /nfs/dbraw/zinc/45/98/40/352459840.db2.gz AUWUEPAJZQZGSK-UHFFFAOYSA-N 0 0 150.185 0.299 10 0 ACAERN CC(=O)NCc1cnc(C)n1C 575510552 352460628 /nfs/dbraw/zinc/46/06/28/352460628.db2.gz FVSDSPZSXZHEAB-UHFFFAOYSA-N 0 0 167.212 0.365 10 0 ACAERN C[C@@H]1CSC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575510580 352461565 /nfs/dbraw/zinc/46/15/65/352461565.db2.gz GXAUEMKPNPGERL-HSUXUTPPSA-N 0 0 175.253 0.397 10 0 ACAERN C[C@@H]1CSC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575510581 352461183 /nfs/dbraw/zinc/46/11/83/352461183.db2.gz GXAUEMKPNPGERL-NGJCXOISSA-N 0 0 175.253 0.397 10 0 ACAERN C[C@@H]1CSC[C@H]1[C@H]([NH3+])C(=O)[O-] 575510582 352461422 /nfs/dbraw/zinc/46/14/22/352461422.db2.gz GXAUEMKPNPGERL-PBXRRBTRSA-N 0 0 175.253 0.397 10 0 ACAERN CNC(=O)NCc1cnc(C)n1C 575510595 352461425 /nfs/dbraw/zinc/46/14/25/352461425.db2.gz HCZZKGOUUKVACY-UHFFFAOYSA-N 0 0 182.227 0.158 10 0 ACAERN C[C@@H]1CSC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575510583 352461554 /nfs/dbraw/zinc/46/15/54/352461554.db2.gz GXAUEMKPNPGERL-SRQIZXRXSA-N 0 0 175.253 0.397 10 0 ACAERN C[C@]1(C(F)(F)F)CN=CN1 575511112 352463673 /nfs/dbraw/zinc/46/36/73/352463673.db2.gz PUSJCRWXBHSYDB-SCSAIBSYSA-N 0 0 152.119 0.939 10 0 ACAERN C[C@@]1(C(F)(F)F)CN=CN1 575511108 352463938 /nfs/dbraw/zinc/46/39/38/352463938.db2.gz PUSJCRWXBHSYDB-BYPYZUCNSA-N 0 0 152.119 0.939 10 0 ACAERN NC(=O)[C@@]1([NH3+])CCCC[C@H]1C1CC1 575511052 352463964 /nfs/dbraw/zinc/46/39/64/352463964.db2.gz ASAXIJXXHSYGLY-WCBMZHEXSA-N 0 0 182.267 0.769 10 0 ACAERN Cc1ncc([C@@H]2CC(=O)CO2)n1C 575511183 352464310 /nfs/dbraw/zinc/46/43/10/352464310.db2.gz QDXNHLONWQRINV-VIFPVBQESA-N 0 0 180.207 0.759 10 0 ACAERN Cc1ncc([C@H]2CC(=O)CO2)n1C 575511182 352464617 /nfs/dbraw/zinc/46/46/17/352464617.db2.gz QDXNHLONWQRINV-SECBINFHSA-N 0 0 180.207 0.759 10 0 ACAERN O=C1CCN(OCC2CC2)C1 575511290 352465245 /nfs/dbraw/zinc/46/52/45/352465245.db2.gz QRFYODWOBKZCQS-UHFFFAOYSA-N 0 0 155.197 0.603 10 0 ACAERN CC(C)CON1CCC(=O)C1 575511371 352466077 /nfs/dbraw/zinc/46/60/77/352466077.db2.gz RQGUIHWZCAILJO-UHFFFAOYSA-N 0 0 157.213 0.849 10 0 ACAERN Cc1ncc([C@@H]2CC(=O)N2)n1C 575511469 352467166 /nfs/dbraw/zinc/46/71/66/352467166.db2.gz TURSFKADXGGUSQ-LURJTMIESA-N 0 0 165.196 0.290 10 0 ACAERN Cc1ncc([C@H]2CC(=O)N2)n1C 575511470 352467170 /nfs/dbraw/zinc/46/71/70/352467170.db2.gz TURSFKADXGGUSQ-ZCFIWIBFSA-N 0 0 165.196 0.290 10 0 ACAERN Cc1ncc(CNC(N)=S)n1C 575511676 352467674 /nfs/dbraw/zinc/46/76/74/352467674.db2.gz VFJYWMHVFYTWQC-UHFFFAOYSA-N 0 0 184.268 0.062 10 0 ACAERN CNc1nc(CCSC)ns1 575511635 352467729 /nfs/dbraw/zinc/46/77/29/352467729.db2.gz HIOZXSSTJIRMOP-UHFFFAOYSA-N 0 0 189.309 0.907 10 0 ACAERN Cc1ncc([C@H]2CNC(=O)C2)n1C 575511844 352468601 /nfs/dbraw/zinc/46/86/01/352468601.db2.gz XAKYUBHAQHEMLG-SSDOTTSWSA-N 0 0 179.223 0.332 10 0 ACAERN NC(=O)[C@]1(O)CCCC[C@@H]1C1CC1 575511803 352468609 /nfs/dbraw/zinc/46/86/09/352468609.db2.gz JGZIZPCXTSJWBF-SCZZXKLOSA-N 0 0 183.251 0.803 10 0 ACAERN NC(=O)[C@]1(O)CCCC[C@H]1C1CC1 575511805 352468620 /nfs/dbraw/zinc/46/86/20/352468620.db2.gz JGZIZPCXTSJWBF-WPRPVWTQSA-N 0 0 183.251 0.803 10 0 ACAERN Cc1ncc([C@@H]2CNC(=O)C2)n1C 575511845 352468672 /nfs/dbraw/zinc/46/86/72/352468672.db2.gz XAKYUBHAQHEMLG-ZETCQYMHSA-N 0 0 179.223 0.332 10 0 ACAERN NC(=O)[C@@]1(O)CCCC[C@H]1C1CC1 575511804 352468681 /nfs/dbraw/zinc/46/86/81/352468681.db2.gz JGZIZPCXTSJWBF-WCBMZHEXSA-N 0 0 183.251 0.803 10 0 ACAERN NC(=O)[C@@]1(O)CCCC[C@@H]1C1CC1 575511802 352468768 /nfs/dbraw/zinc/46/87/68/352468768.db2.gz JGZIZPCXTSJWBF-PSASIEDQSA-N 0 0 183.251 0.803 10 0 ACAERN Nc1cnc(N2CC3(COC3)C2)s1 575511925 352469406 /nfs/dbraw/zinc/46/94/06/352469406.db2.gz BAGYZTQOIFOIAJ-UHFFFAOYSA-N 0 0 197.263 0.562 10 0 ACAERN Cn1cc(NC[C@@H]2CCSC2)nn1 575512062 352470224 /nfs/dbraw/zinc/47/02/24/352470224.db2.gz FFEMTGRBZQXAQL-ZETCQYMHSA-N 0 0 198.295 0.980 10 0 ACAERN Cn1cc(NC[C@H]2CCSC2)nn1 575512047 352470314 /nfs/dbraw/zinc/47/03/14/352470314.db2.gz FFEMTGRBZQXAQL-SSDOTTSWSA-N 0 0 198.295 0.980 10 0 ACAERN CC(=O)N1CCC(NC#N)CC1 575511982 352470442 /nfs/dbraw/zinc/47/04/42/352470442.db2.gz YWWZTQZTJYHSKI-UHFFFAOYSA-N 0 0 167.212 0.068 10 0 ACAERN Cc1c(N)cnn1Cc1csnn1 575512218 352471011 /nfs/dbraw/zinc/47/10/11/352471011.db2.gz INCZUFCQQRABSZ-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1c[nH]c(CNC#N)n1 575512186 352471097 /nfs/dbraw/zinc/47/10/97/352471097.db2.gz HBCYFCKHGHZFDS-UHFFFAOYSA-N 0 0 136.158 0.289 10 0 ACAERN Cc1c[nH]c(CNC(N)=S)n1 575512261 352471613 /nfs/dbraw/zinc/47/16/13/352471613.db2.gz KOUQTAZZZLDHAZ-UHFFFAOYSA-N 0 0 170.241 0.051 10 0 ACAERN CCOCn1ncc(N)c1C 575512226 352471855 /nfs/dbraw/zinc/47/18/55/352471855.db2.gz JRUTXNCQYIZXCQ-UHFFFAOYSA-N 0 0 155.201 0.768 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]([NH3+])C(=O)[O-])CS1 575512422 352472433 /nfs/dbraw/zinc/47/24/33/352472433.db2.gz NMFRFGMKGCLJPZ-VQVTYTSYSA-N 0 0 189.280 0.930 10 0 ACAERN Cc1c(N)cnn1C[C@@H]1CCOC1 575512384 352472356 /nfs/dbraw/zinc/47/23/56/352472356.db2.gz MESHXSXMHZKDBX-QMMMGPOBSA-N 0 0 181.239 0.810 10 0 ACAERN CNC(=O)NCc1nc(C)c[nH]1 575512453 352472387 /nfs/dbraw/zinc/47/23/87/352472387.db2.gz OLAMECPFUSQYFO-UHFFFAOYSA-N 0 0 168.200 0.147 10 0 ACAERN Cc1c(N)cnn1C[C@H]1CCOC1 575512383 352472414 /nfs/dbraw/zinc/47/24/14/352472414.db2.gz MESHXSXMHZKDBX-MRVPVSSYSA-N 0 0 181.239 0.810 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]([NH3+])C(=O)[O-])CS1 575512417 352472485 /nfs/dbraw/zinc/47/24/85/352472485.db2.gz NMFRFGMKGCLJPZ-DSYKOEDSSA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]([NH3+])C(=O)[O-])CS1 575512418 352472494 /nfs/dbraw/zinc/47/24/94/352472494.db2.gz NMFRFGMKGCLJPZ-FSDSQADBSA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H]([NH3+])C(=O)[O-])CS1 575512420 352472518 /nfs/dbraw/zinc/47/25/18/352472518.db2.gz NMFRFGMKGCLJPZ-QYNIQEEDSA-N 0 0 189.280 0.930 10 0 ACAERN [NH3+]CC(=O)NC1CCC2(CC1)CC2 575512535 352472792 /nfs/dbraw/zinc/47/27/92/352472792.db2.gz QATRIMWGYJSBIT-UHFFFAOYSA-N 0 0 182.267 0.784 10 0 ACAERN COCn1ncc(N)c1C 575512529 352472984 /nfs/dbraw/zinc/47/29/84/352472984.db2.gz QOGOHTOKTCSXMB-UHFFFAOYSA-N 0 0 141.174 0.378 10 0 ACAERN Cc1c(N)cnn1CCCO 575512567 352473284 /nfs/dbraw/zinc/47/32/84/352473284.db2.gz QVUYJXGMZFFYTE-UHFFFAOYSA-N 0 0 155.201 0.156 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1c1cn[nH]c1 575512721 352473660 /nfs/dbraw/zinc/47/36/60/352473660.db2.gz TXRINWPLHQWXSH-RXMQYKEDSA-N 0 0 179.183 0.083 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1c1cn[nH]c1 575512722 352473696 /nfs/dbraw/zinc/47/36/96/352473696.db2.gz TXRINWPLHQWXSH-YFKPBYRVSA-N 0 0 179.183 0.083 10 0 ACAERN CC1(C)C[C@H]([C@@H]([NH3+])C(=O)[O-])CO1 575512730 352473767 /nfs/dbraw/zinc/47/37/67/352473767.db2.gz UNLWOPOAMAXVJB-NTSWFWBYSA-N 0 0 173.212 0.213 10 0 ACAERN CC1(C)C[C@@H]([C@@H]([NH3+])C(=O)[O-])CO1 575512731 352473852 /nfs/dbraw/zinc/47/38/52/352473852.db2.gz UNLWOPOAMAXVJB-PHDIDXHHSA-N 0 0 173.212 0.213 10 0 ACAERN Cc1nn([C@H]2CCOC2=O)cc1N 575512813 352474309 /nfs/dbraw/zinc/47/43/09/352474309.db2.gz ONBHURNWMPZIDH-ZETCQYMHSA-N 0 0 181.195 0.262 10 0 ACAERN Cc1nn(Cc2csnn2)cc1N 575512816 352474331 /nfs/dbraw/zinc/47/43/31/352474331.db2.gz ONWIISAIFAFLAM-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cn1cncc1C1(F)CNC1 575512743 352474356 /nfs/dbraw/zinc/47/43/56/352474356.db2.gz UWXGEZGBWSISGO-UHFFFAOYSA-N 0 0 155.176 0.188 10 0 ACAERN CC1(C)C[C@H]([C@H]([NH3+])C(=O)[O-])CO1 575512733 352474364 /nfs/dbraw/zinc/47/43/64/352474364.db2.gz UNLWOPOAMAXVJB-WDSKDSINSA-N 0 0 173.212 0.213 10 0 ACAERN Cc1nn([C@@H]2CCOC2=O)cc1N 575512812 352474385 /nfs/dbraw/zinc/47/43/85/352474385.db2.gz ONBHURNWMPZIDH-SSDOTTSWSA-N 0 0 181.195 0.262 10 0 ACAERN Cc1nn(C[C@H]2CCCO2)cc1N 575512771 352474481 /nfs/dbraw/zinc/47/44/81/352474481.db2.gz CTDXHNRLCCRLTE-MRVPVSSYSA-N 0 0 181.239 0.953 10 0 ACAERN N=NC(N)N[C@@H]1CCCC2(CC2)C1 575512796 352474485 /nfs/dbraw/zinc/47/44/85/352474485.db2.gz UDOCNNNWABBWEO-SSDOTTSWSA-N 0 0 182.271 0.697 10 0 ACAERN CC1(C)C[C@@H]([C@H]([NH3+])C(=O)[O-])CO1 575512732 352474547 /nfs/dbraw/zinc/47/45/47/352474547.db2.gz UNLWOPOAMAXVJB-RITPCOANSA-N 0 0 173.212 0.213 10 0 ACAERN Cc1nn(Cc2cnsn2)cc1N 575512741 352474566 /nfs/dbraw/zinc/47/45/66/352474566.db2.gz UVNBQHRFEQBRQV-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1nn(C[C@@H]2CCCO2)cc1N 575512772 352474575 /nfs/dbraw/zinc/47/45/75/352474575.db2.gz CTDXHNRLCCRLTE-QMMMGPOBSA-N 0 0 181.239 0.953 10 0 ACAERN N=NC(N)N[C@H]1CCCC2(CC2)C1 575512799 352474637 /nfs/dbraw/zinc/47/46/37/352474637.db2.gz UDOCNNNWABBWEO-ZETCQYMHSA-N 0 0 182.271 0.697 10 0 ACAERN Cc1nn(C[C@@H]2CCOC2)cc1N 575512870 352475093 /nfs/dbraw/zinc/47/50/93/352475093.db2.gz WTGMWMFUSYOYSU-QMMMGPOBSA-N 0 0 181.239 0.810 10 0 ACAERN Cc1c(N)cnn1Cc1cnsn1 575512927 352475164 /nfs/dbraw/zinc/47/51/64/352475164.db2.gz XURGYZZBSWMGLB-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1nn(C[C@H]2CCOC2)cc1N 575512867 352475212 /nfs/dbraw/zinc/47/52/12/352475212.db2.gz WTGMWMFUSYOYSU-MRVPVSSYSA-N 0 0 181.239 0.810 10 0 ACAERN CNC(=O)[C@H](C)n1cc(N)c(C)n1 575512890 352475215 /nfs/dbraw/zinc/47/52/15/352475215.db2.gz ZVBOZOQJJKOKLG-LURJTMIESA-N 0 0 182.227 0.081 10 0 ACAERN C[C@@H]1SCCC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575512913 352475257 /nfs/dbraw/zinc/47/52/57/352475257.db2.gz XMLWZRZSRRTINU-LYFYHCNISA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H]1SCCC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575512915 352475283 /nfs/dbraw/zinc/47/52/83/352475283.db2.gz XMLWZRZSRRTINU-RRKCRQDMSA-N 0 0 189.280 0.930 10 0 ACAERN CNC(=O)[C@@H](C)n1cc(N)c(C)n1 575512896 352475321 /nfs/dbraw/zinc/47/53/21/352475321.db2.gz ZVBOZOQJJKOKLG-ZCFIWIBFSA-N 0 0 182.227 0.081 10 0 ACAERN C[C@@H]1SCCC[C@H]1[C@H]([NH3+])C(=O)[O-] 575512917 352475337 /nfs/dbraw/zinc/47/53/37/352475337.db2.gz XMLWZRZSRRTINU-XVMARJQXSA-N 0 0 189.280 0.930 10 0 ACAERN C[C@@H]1SCCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575512911 352475338 /nfs/dbraw/zinc/47/53/38/352475338.db2.gz XMLWZRZSRRTINU-ACZMJKKPSA-N 0 0 189.280 0.930 10 0 ACAERN COCn1cc(N)c(C)n1 575512946 352475367 /nfs/dbraw/zinc/47/53/67/352475367.db2.gz YECIUASRNMCNJT-UHFFFAOYSA-N 0 0 141.174 0.378 10 0 ACAERN CNC(=S)NCc1nc(C)c[nH]1 575512995 352475778 /nfs/dbraw/zinc/47/57/78/352475778.db2.gz YWCJNTGZEXKKJI-UHFFFAOYSA-N 0 0 184.268 0.312 10 0 ACAERN Cn1cncc1[C@@H](N)c1cnns1 575513013 352475791 /nfs/dbraw/zinc/47/57/91/352475791.db2.gz ZCPZZYLWVFVFDE-SSDOTTSWSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1C[C@H]([C@@H]([NH3+])C(=O)[O-])CS1 575512976 352475866 /nfs/dbraw/zinc/47/58/66/352475866.db2.gz YSOHUOJBNOCEGC-NGJCXOISSA-N 0 0 175.253 0.540 10 0 ACAERN C[C@@H]1C[C@@H]([C@H]([NH3+])C(=O)[O-])CS1 575512978 352475882 /nfs/dbraw/zinc/47/58/82/352475882.db2.gz YSOHUOJBNOCEGC-PBXRRBTRSA-N 0 0 175.253 0.540 10 0 ACAERN C[C@@H]1C[C@H]([C@H]([NH3+])C(=O)[O-])CS1 575512979 352475886 /nfs/dbraw/zinc/47/58/86/352475886.db2.gz YSOHUOJBNOCEGC-SRQIZXRXSA-N 0 0 175.253 0.540 10 0 ACAERN Cn1cncc1[C@H](N)c1cnns1 575513014 352475930 /nfs/dbraw/zinc/47/59/30/352475930.db2.gz ZCPZZYLWVFVFDE-ZETCQYMHSA-N 0 0 195.251 0.320 10 0 ACAERN N=NC(N)NC1CCC2(CC1)CC2 575513061 352476060 /nfs/dbraw/zinc/47/60/60/352476060.db2.gz YGGUBOMRZFXKKP-UHFFFAOYSA-N 0 0 182.271 0.697 10 0 ACAERN C[C@@H]1C[C@@H]([C@@H]([NH3+])C(=O)[O-])CS1 575512970 352476087 /nfs/dbraw/zinc/47/60/87/352476087.db2.gz YSOHUOJBNOCEGC-HSUXUTPPSA-N 0 0 175.253 0.540 10 0 ACAERN O=C1CC(=O)C2(CCSCC2)N1 575513171 352476403 /nfs/dbraw/zinc/47/64/03/352476403.db2.gz YSYWSJUNRWQFCV-UHFFFAOYSA-N 0 0 185.248 0.341 10 0 ACAERN Nc1cncc(N2CC[C@H](F)C2)n1 575513175 352476664 /nfs/dbraw/zinc/47/66/64/352476664.db2.gz RLIHFUMBJKGIOS-LURJTMIESA-N 0 0 182.202 0.607 10 0 ACAERN Nc1cncc(N2CC[C@@H](F)C2)n1 575513176 352476677 /nfs/dbraw/zinc/47/66/77/352476677.db2.gz RLIHFUMBJKGIOS-ZCFIWIBFSA-N 0 0 182.202 0.607 10 0 ACAERN NC(=O)[C@@]1(O)CCCSCC1 575513311 352476967 /nfs/dbraw/zinc/47/69/67/352476967.db2.gz PTXOMRKOQIQCPI-SSDOTTSWSA-N 0 0 175.253 0.120 10 0 ACAERN NC(=O)[C@]1(O)CCCSCC1 575513312 352476982 /nfs/dbraw/zinc/47/69/82/352476982.db2.gz PTXOMRKOQIQCPI-ZETCQYMHSA-N 0 0 175.253 0.120 10 0 ACAERN C[C@@H]1C[C@]2(NC(=O)CC2=O)[C@@H]1C 575513363 352477072 /nfs/dbraw/zinc/47/70/72/352477072.db2.gz AGHVPOFTGYLIFU-KCRUCZTKSA-N 0 0 167.208 0.490 10 0 ACAERN CO[C@H]1CCCN(C(N)=S)CC1 575513344 352477091 /nfs/dbraw/zinc/47/70/91/352477091.db2.gz VGOLLDWJNOIGDQ-ZETCQYMHSA-N 0 0 188.296 0.731 10 0 ACAERN NC(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 575513274 352477112 /nfs/dbraw/zinc/47/71/12/352477112.db2.gz KVXOHSZGIRFYGV-DSYKOEDSSA-N 0 0 154.213 0.843 10 0 ACAERN CO[C@@H]1CCCN(C(N)=S)CC1 575513343 352477138 /nfs/dbraw/zinc/47/71/38/352477138.db2.gz VGOLLDWJNOIGDQ-SSDOTTSWSA-N 0 0 188.296 0.731 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]12NC(=O)CC2=O 575513364 352477159 /nfs/dbraw/zinc/47/71/59/352477159.db2.gz AGHVPOFTGYLIFU-QIOHGKGESA-N 0 0 167.208 0.490 10 0 ACAERN O=C1CC(=O)[C@H](c2ccns2)N1 575513366 352477374 /nfs/dbraw/zinc/47/73/74/352477374.db2.gz AHLOYSVOVWHJDF-SSDOTTSWSA-N 0 0 182.204 0.273 10 0 ACAERN C[C@H]1[C@H](C)C[C@]12NC(=O)CC2=O 575513362 352477426 /nfs/dbraw/zinc/47/74/26/352477426.db2.gz AGHVPOFTGYLIFU-JHEQGTHGSA-N 0 0 167.208 0.490 10 0 ACAERN N[C@H](c1ncc[nH]1)c1cncs1 575513378 352477435 /nfs/dbraw/zinc/47/74/35/352477435.db2.gz AKJZNZWRUVXFDH-LURJTMIESA-N 0 0 180.236 0.914 10 0 ACAERN O=C1CC(=O)[C@@H](c2ccns2)N1 575513367 352477500 /nfs/dbraw/zinc/47/75/00/352477500.db2.gz AHLOYSVOVWHJDF-ZETCQYMHSA-N 0 0 182.204 0.273 10 0 ACAERN C[C@@H]1C[C@@]2(NC(=O)CC2=O)[C@@H]1C 575513361 352477503 /nfs/dbraw/zinc/47/75/03/352477503.db2.gz AGHVPOFTGYLIFU-HCVRKRLWSA-N 0 0 167.208 0.490 10 0 ACAERN CC[C@]1([C@@H]2C[C@@H]2C)NC(=O)CC1=O 575513416 352477725 /nfs/dbraw/zinc/47/77/25/352477725.db2.gz BGXSIVCCUPWRRT-NYNCVSEMSA-N 0 0 181.235 0.880 10 0 ACAERN CC[C@]1([C@H]2C[C@H]2C)NC(=O)CC1=O 575513414 352477874 /nfs/dbraw/zinc/47/78/74/352477874.db2.gz BGXSIVCCUPWRRT-MATHAZKKSA-N 0 0 181.235 0.880 10 0 ACAERN CC1(C)CC2(C1)NC(=O)CC2=O 575513452 352477961 /nfs/dbraw/zinc/47/79/61/352477961.db2.gz CGGOWUYKTFNKOS-UHFFFAOYSA-N 0 0 167.208 0.634 10 0 ACAERN N[C@@H](c1ncc[nH]1)c1cncs1 575513379 352478006 /nfs/dbraw/zinc/47/80/06/352478006.db2.gz AKJZNZWRUVXFDH-ZCFIWIBFSA-N 0 0 180.236 0.914 10 0 ACAERN CC[C@]1([C@H]2C[C@@H]2C)NC(=O)CC1=O 575513415 352478020 /nfs/dbraw/zinc/47/80/20/352478020.db2.gz BGXSIVCCUPWRRT-MHYGZLNHSA-N 0 0 181.235 0.880 10 0 ACAERN CC[C@]1([C@@H]2C[C@H]2C)NC(=O)CC1=O 575513413 352478364 /nfs/dbraw/zinc/47/83/64/352478364.db2.gz BGXSIVCCUPWRRT-BRDIYROLSA-N 0 0 181.235 0.880 10 0 ACAERN O=C1CC(=O)[C@H](C2CCCC2)N1 575513643 352478602 /nfs/dbraw/zinc/47/86/02/352478602.db2.gz DJMMYPNXXILRQZ-VIFPVBQESA-N 0 0 167.208 0.634 10 0 ACAERN O=C1CC(=O)[C@@H](C2CCCC2)N1 575513641 352478641 /nfs/dbraw/zinc/47/86/41/352478641.db2.gz DJMMYPNXXILRQZ-SECBINFHSA-N 0 0 167.208 0.634 10 0 ACAERN CCCC[C@@H]1NC(=O)CC1=O 575513568 352478678 /nfs/dbraw/zinc/47/86/78/352478678.db2.gz CTAFQWKXZXSKIP-LURJTMIESA-N 0 0 155.197 0.634 10 0 ACAERN N[C@@H](c1cn[nH]n1)c1cncs1 575513546 352478759 /nfs/dbraw/zinc/47/87/59/352478759.db2.gz CKGPCEHTUGOETJ-LURJTMIESA-N 0 0 181.224 0.309 10 0 ACAERN CCCC[C@H]1NC(=O)CC1=O 575513569 352478775 /nfs/dbraw/zinc/47/87/75/352478775.db2.gz CTAFQWKXZXSKIP-ZCFIWIBFSA-N 0 0 155.197 0.634 10 0 ACAERN N[C@H](c1cn[nH]n1)c1cncs1 575513547 352478959 /nfs/dbraw/zinc/47/89/59/352478959.db2.gz CKGPCEHTUGOETJ-ZCFIWIBFSA-N 0 0 181.224 0.309 10 0 ACAERN C[C@]1(c2nccs2)NC(=O)CC1=O 575513665 352479461 /nfs/dbraw/zinc/47/94/61/352479461.db2.gz DXZCKHXTKGCFHU-QMMMGPOBSA-N 0 0 196.231 0.447 10 0 ACAERN Cc1ncc([C@H]2NC(=O)CC2=O)s1 575513688 352479552 /nfs/dbraw/zinc/47/95/52/352479552.db2.gz FPTKOZZLSCNKSB-QMMMGPOBSA-N 0 0 196.231 0.582 10 0 ACAERN CC(F)(F)C1(C(=O)NC(N)=O)CC1 575513695 352479557 /nfs/dbraw/zinc/47/95/57/352479557.db2.gz ILKSLFWCULXXTG-UHFFFAOYSA-N 0 0 192.165 0.617 10 0 ACAERN C[C@H]1CSC[C@@]12NC(=O)CC2=O 575513652 352479682 /nfs/dbraw/zinc/47/96/82/352479682.db2.gz DPPPRMSRMJKUOQ-YLWLKBPMSA-N 0 0 185.248 0.197 10 0 ACAERN C[C@@H]1CSC[C@@]12NC(=O)CC2=O 575513649 352479704 /nfs/dbraw/zinc/47/97/04/352479704.db2.gz DPPPRMSRMJKUOQ-SVGQVSJJSA-N 0 0 185.248 0.197 10 0 ACAERN CC[C@]1(C(C)C)NC(=O)CC1=O 575513700 352479775 /nfs/dbraw/zinc/47/97/75/352479775.db2.gz FTNBOWJMIMTLHI-SECBINFHSA-N 0 0 169.224 0.880 10 0 ACAERN C[C@@H]1CSC[C@]12NC(=O)CC2=O 575513651 352479889 /nfs/dbraw/zinc/47/98/89/352479889.db2.gz DPPPRMSRMJKUOQ-XRGYYRRGSA-N 0 0 185.248 0.197 10 0 ACAERN Cc1ncc([C@@H]2NC(=O)CC2=O)s1 575513687 352479891 /nfs/dbraw/zinc/47/98/91/352479891.db2.gz FPTKOZZLSCNKSB-MRVPVSSYSA-N 0 0 196.231 0.582 10 0 ACAERN CC[C@@]1(C(C)C)NC(=O)CC1=O 575513702 352479896 /nfs/dbraw/zinc/47/98/96/352479896.db2.gz FTNBOWJMIMTLHI-VIFPVBQESA-N 0 0 169.224 0.880 10 0 ACAERN C[C@@]1(c2nccs2)NC(=O)CC1=O 575513664 352479939 /nfs/dbraw/zinc/47/99/39/352479939.db2.gz DXZCKHXTKGCFHU-MRVPVSSYSA-N 0 0 196.231 0.447 10 0 ACAERN Cn1cncc1[C@@H](N)c1cncs1 575513753 352480014 /nfs/dbraw/zinc/48/00/14/352480014.db2.gz GGFGZIPVUQWEBJ-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@H]1CSC[C@]12NC(=O)CC2=O 575513650 352480021 /nfs/dbraw/zinc/48/00/21/352480021.db2.gz DPPPRMSRMJKUOQ-XNCJUZBTSA-N 0 0 185.248 0.197 10 0 ACAERN CC(C)C1CC2(C1)NC(=O)CC2=O 575513797 352480432 /nfs/dbraw/zinc/48/04/32/352480432.db2.gz GSGBNARMLFQBFO-UHFFFAOYSA-N 0 0 181.235 0.880 10 0 ACAERN CCC1(CC)NC(=O)CC1=O 575513798 352480653 /nfs/dbraw/zinc/48/06/53/352480653.db2.gz GSGPOFCWHLUMKU-UHFFFAOYSA-N 0 0 155.197 0.634 10 0 ACAERN Cc1ncsc1[C@H](N)c1nc[nH]n1 575514010 352481007 /nfs/dbraw/zinc/48/10/07/352481007.db2.gz HVJDBSLMGGQGMM-YFKPBYRVSA-N 0 0 195.251 0.618 10 0 ACAERN Cc1ncsc1[C@@H](N)c1nc[nH]n1 575514009 352481018 /nfs/dbraw/zinc/48/10/18/352481018.db2.gz HVJDBSLMGGQGMM-RXMQYKEDSA-N 0 0 195.251 0.618 10 0 ACAERN C[C@@]1(CC2CC2)NC(=O)CC1=O 575514027 352481335 /nfs/dbraw/zinc/48/13/35/352481335.db2.gz IGWRMGRVHOVLQJ-VIFPVBQESA-N 0 0 167.208 0.634 10 0 ACAERN C[C@]1(CC2CC2)NC(=O)CC1=O 575514026 352481374 /nfs/dbraw/zinc/48/13/74/352481374.db2.gz IGWRMGRVHOVLQJ-SECBINFHSA-N 0 0 167.208 0.634 10 0 ACAERN O=C1CC(=O)[C@H]([C@@H]2CCSC2)N1 575514044 352481890 /nfs/dbraw/zinc/48/18/90/352481890.db2.gz IJSMYRSHYMXEMZ-XRGYYRRGSA-N 0 0 185.248 0.197 10 0 ACAERN O=C1CC(=O)[C@H]([C@H]2CCSC2)N1 575514043 352481936 /nfs/dbraw/zinc/48/19/36/352481936.db2.gz IJSMYRSHYMXEMZ-XNCJUZBTSA-N 0 0 185.248 0.197 10 0 ACAERN CCOC1CC2(C1)NC(=O)CC2=O 575514048 352481944 /nfs/dbraw/zinc/48/19/44/352481944.db2.gz INQUBFFCQCJCEV-UHFFFAOYSA-N 0 0 183.207 0.013 10 0 ACAERN C[C@@H]1C[C@@]2(NC(=O)CC2=O)[C@@H](C)O1 575514071 352481972 /nfs/dbraw/zinc/48/19/72/352481972.db2.gz ISIKEBCMKLQOSA-HCVRKRLWSA-N 0 0 183.207 0.012 10 0 ACAERN O=C1CC(=O)[C@@H]([C@H]2CCSC2)N1 575514045 352481992 /nfs/dbraw/zinc/48/19/92/352481992.db2.gz IJSMYRSHYMXEMZ-YLWLKBPMSA-N 0 0 185.248 0.197 10 0 ACAERN C[C@@H]1C[C@]2(NC(=O)CC2=O)[C@@H](C)O1 575514073 352482078 /nfs/dbraw/zinc/48/20/78/352482078.db2.gz ISIKEBCMKLQOSA-KCRUCZTKSA-N 0 0 183.207 0.012 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]12NC(=O)CC2=O 575514072 352482142 /nfs/dbraw/zinc/48/21/42/352482142.db2.gz ISIKEBCMKLQOSA-JHEQGTHGSA-N 0 0 183.207 0.012 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]12NC(=O)CC2=O 575514074 352482156 /nfs/dbraw/zinc/48/21/56/352482156.db2.gz ISIKEBCMKLQOSA-QIOHGKGESA-N 0 0 183.207 0.012 10 0 ACAERN O=C1CC(=O)[C@@H]([C@@H]2CCSC2)N1 575514042 352482274 /nfs/dbraw/zinc/48/22/74/352482274.db2.gz IJSMYRSHYMXEMZ-SVGQVSJJSA-N 0 0 185.248 0.197 10 0 ACAERN N=NC(N)N1CCC(CF)CC1 575514226 352482687 /nfs/dbraw/zinc/48/26/87/352482687.db2.gz GJUGYPJLDMVEFW-UHFFFAOYSA-N 0 0 174.223 0.066 10 0 ACAERN NC(=O)N1C[C@H]2CC[C@H]2C1 575525571 352536471 /nfs/dbraw/zinc/53/64/71/352536471.db2.gz LODQHSJIHFEBND-OLQVQODUSA-N 0 0 140.186 0.407 10 0 ACAERN CCC1CN(c2ncc(N)cn2)C1 575514164 352482779 /nfs/dbraw/zinc/48/27/79/352482779.db2.gz FGYMHGQRAVJNRV-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN CCC1CN(c2nn(C)cc2N)C1 575514199 352482808 /nfs/dbraw/zinc/48/28/08/352482808.db2.gz FXLSYIPZNNKHEP-UHFFFAOYSA-N 0 0 180.255 0.849 10 0 ACAERN Cc1csc([C@H]2NC(=O)CC2=O)n1 575514397 352483331 /nfs/dbraw/zinc/48/33/31/352483331.db2.gz KEFBMYXZEJAQMK-ZETCQYMHSA-N 0 0 196.231 0.582 10 0 ACAERN Cc1csc([C@@H]2NC(=O)CC2=O)n1 575514396 352483336 /nfs/dbraw/zinc/48/33/36/352483336.db2.gz KEFBMYXZEJAQMK-SSDOTTSWSA-N 0 0 196.231 0.582 10 0 ACAERN C[C@@]1([C@@H]2CCCO2)NC(=O)CC1=O 575514349 352483364 /nfs/dbraw/zinc/48/33/64/352483364.db2.gz JKYBDUSAXIMXNY-IONNQARKSA-N 0 0 183.207 0.013 10 0 ACAERN Cc1ccc([C@H]2NC(=O)CC2=O)o1 575514384 352483659 /nfs/dbraw/zinc/48/36/59/352483659.db2.gz JWDNFLKIXKWCSP-VIFPVBQESA-N 0 0 179.175 0.718 10 0 ACAERN C[C@@H]1C[C@]2(CS1)NC(=O)CC2=O 575514328 352483466 /nfs/dbraw/zinc/48/34/66/352483466.db2.gz JFEXFNISTFZPGA-SVGQVSJJSA-N 0 0 185.248 0.340 10 0 ACAERN CC1(C)CC[C@@]12NC(=O)CC2=O 575514374 352483552 /nfs/dbraw/zinc/48/35/52/352483552.db2.gz JTFYYJFCETYEFF-VIFPVBQESA-N 0 0 167.208 0.634 10 0 ACAERN Cc1ccc([C@@H]2NC(=O)CC2=O)o1 575514383 352483564 /nfs/dbraw/zinc/48/35/64/352483564.db2.gz JWDNFLKIXKWCSP-SECBINFHSA-N 0 0 179.175 0.718 10 0 ACAERN C[C@H]1C[C@]2(CS1)NC(=O)CC2=O 575514337 352483571 /nfs/dbraw/zinc/48/35/71/352483571.db2.gz JFEXFNISTFZPGA-YLWLKBPMSA-N 0 0 185.248 0.340 10 0 ACAERN CC1CC2(C1)NC(=O)CC2=O 575514404 352483621 /nfs/dbraw/zinc/48/36/21/352483621.db2.gz KKIDEDHXYQERHR-UHFFFAOYSA-N 0 0 153.181 0.244 10 0 ACAERN C[C@@H]1C[C@@]2(CS1)NC(=O)CC2=O 575514330 352483631 /nfs/dbraw/zinc/48/36/31/352483631.db2.gz JFEXFNISTFZPGA-XRGYYRRGSA-N 0 0 185.248 0.340 10 0 ACAERN CC1(C)C[C@@]2(CO1)NC(=O)CC2=O 575514352 352483678 /nfs/dbraw/zinc/48/36/78/352483678.db2.gz 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575514531 352484302 /nfs/dbraw/zinc/48/43/02/352484302.db2.gz IOPWNADZLHNJJF-BQBZGAKWSA-N 0 0 178.239 0.741 10 0 ACAERN Cn1[nH]c([C@H]2C[C@@H]2C2CC2)nc1=N 575514548 352484338 /nfs/dbraw/zinc/48/43/38/352484338.db2.gz IOPWNADZLHNJJF-RQJHMYQMSA-N 0 0 178.239 0.741 10 0 ACAERN Cc1cnc([C@H]2NC(=O)CC2=O)s1 575514593 352484343 /nfs/dbraw/zinc/48/43/43/352484343.db2.gz LETXQIHPUYGYGN-ZETCQYMHSA-N 0 0 196.231 0.582 10 0 ACAERN CC1CN(c2ncc(N)cn2)C1 575514530 352484347 /nfs/dbraw/zinc/48/43/47/352484347.db2.gz IOCIJQBVWGWDSQ-UHFFFAOYSA-N 0 0 164.212 0.515 10 0 ACAERN CC(C)[C@H](C)[C@H]1NC(=O)CC1=O 575514448 352484411 /nfs/dbraw/zinc/48/44/11/352484411.db2.gz KORHBHIMJSEVJY-IMTBSYHQSA-N 0 0 169.224 0.736 10 0 ACAERN CC(C)[C@@H](C)[C@H]1NC(=O)CC1=O 575514438 352484419 /nfs/dbraw/zinc/48/44/19/352484419.db2.gz KORHBHIMJSEVJY-HZGVNTEJSA-N 0 0 169.224 0.736 10 0 ACAERN CC(C)[C@H](C)[C@@H]1NC(=O)CC1=O 575514457 352484451 /nfs/dbraw/zinc/48/44/51/352484451.db2.gz KORHBHIMJSEVJY-RCOVLWMOSA-N 0 0 169.224 0.736 10 0 ACAERN Cc1nc([C@@H]2NC(=O)CC2=O)cs1 575514579 352484553 /nfs/dbraw/zinc/48/45/53/352484553.db2.gz LBCRCISYQOCZRU-QMMMGPOBSA-N 0 0 196.231 0.582 10 0 ACAERN Cc1cnc([C@@H]2NC(=O)CC2=O)s1 575514585 352484574 /nfs/dbraw/zinc/48/45/74/352484574.db2.gz LETXQIHPUYGYGN-SSDOTTSWSA-N 0 0 196.231 0.582 10 0 ACAERN Cn1[nH]c([C@@H]2C[C@@H]2C2CC2)nc1=N 575514540 352484583 /nfs/dbraw/zinc/48/45/83/352484583.db2.gz IOPWNADZLHNJJF-RNFRBKRXSA-N 0 0 178.239 0.741 10 0 ACAERN CC(C)[C@@H](C)[C@@H]1NC(=O)CC1=O 575514453 352484595 /nfs/dbraw/zinc/48/45/95/352484595.db2.gz KORHBHIMJSEVJY-MUWHJKNJSA-N 0 0 169.224 0.736 10 0 ACAERN Cn1[nH]c([C@@H]2C[C@H]2C2CC2)nc1=N 575514532 352484620 /nfs/dbraw/zinc/48/46/20/352484620.db2.gz IOPWNADZLHNJJF-NKWVEPMBSA-N 0 0 178.239 0.741 10 0 ACAERN CSC1([C@H]2NC(=O)CC2=O)CCC1 575514517 352484628 /nfs/dbraw/zinc/48/46/28/352484628.db2.gz KRFLTISZIUJDHY-QMMMGPOBSA-N 0 0 199.275 0.730 10 0 ACAERN CSC1([C@@H]2NC(=O)CC2=O)CCC1 575514511 352484656 /nfs/dbraw/zinc/48/46/56/352484656.db2.gz KRFLTISZIUJDHY-MRVPVSSYSA-N 0 0 199.275 0.730 10 0 ACAERN Cc1nc([C@H]2NC(=O)CC2=O)cs1 575514578 352484660 /nfs/dbraw/zinc/48/46/60/352484660.db2.gz LBCRCISYQOCZRU-MRVPVSSYSA-N 0 0 196.231 0.582 10 0 ACAERN CC1([C@@]2(C)NC(=O)CC2=O)CC1 575514668 352485112 /nfs/dbraw/zinc/48/51/12/352485112.db2.gz LMPKYIRVDNOIHW-VIFPVBQESA-N 0 0 167.208 0.634 10 0 ACAERN CC1([C@]2(C)NC(=O)CC2=O)CC1 575514666 352485162 /nfs/dbraw/zinc/48/51/62/352485162.db2.gz LMPKYIRVDNOIHW-SECBINFHSA-N 0 0 167.208 0.634 10 0 ACAERN O=C1CC(=O)[C@H](c2ccco2)N1 575514725 352485179 /nfs/dbraw/zinc/48/51/79/352485179.db2.gz MGZLHYSCVOMJHU-MRVPVSSYSA-N 0 0 165.148 0.410 10 0 ACAERN C[C@@H]1CC[C@]12NC(=O)CC2=O 575514661 352485215 /nfs/dbraw/zinc/48/52/15/352485215.db2.gz LJSLTWKHTYFQTJ-XRGYYRRGSA-N 0 0 153.181 0.244 10 0 ACAERN O=C1CC(=O)[C@@H](c2ccco2)N1 575514731 352485234 /nfs/dbraw/zinc/48/52/34/352485234.db2.gz MGZLHYSCVOMJHU-QMMMGPOBSA-N 0 0 165.148 0.410 10 0 ACAERN CC1CN(c2cc[nH]c(=O)c2N)C1 575514601 352485238 /nfs/dbraw/zinc/48/52/38/352485238.db2.gz JFFVCLBSCDCVJU-UHFFFAOYSA-N 0 0 179.223 0.826 10 0 ACAERN C[C@H]1CC[C@@]12NC(=O)CC2=O 575514663 352485276 /nfs/dbraw/zinc/48/52/76/352485276.db2.gz LJSLTWKHTYFQTJ-YLWLKBPMSA-N 0 0 153.181 0.244 10 0 ACAERN CCC(C)(C)[C@@H]1NC(=O)CC1=O 575514669 352485281 /nfs/dbraw/zinc/48/52/81/352485281.db2.gz LOSFJJFFCICFPP-MRVPVSSYSA-N 0 0 169.224 0.880 10 0 ACAERN C[C@H]1CC[C@]12NC(=O)CC2=O 575514656 352485337 /nfs/dbraw/zinc/48/53/37/352485337.db2.gz LJSLTWKHTYFQTJ-XNCJUZBTSA-N 0 0 153.181 0.244 10 0 ACAERN C[C@@H]1CC[C@@]12NC(=O)CC2=O 575514654 352485370 /nfs/dbraw/zinc/48/53/70/352485370.db2.gz LJSLTWKHTYFQTJ-SVGQVSJJSA-N 0 0 153.181 0.244 10 0 ACAERN CCC(C)(C)[C@H]1NC(=O)CC1=O 575514670 352485390 /nfs/dbraw/zinc/48/53/90/352485390.db2.gz LOSFJJFFCICFPP-QMMMGPOBSA-N 0 0 169.224 0.880 10 0 ACAERN O=C1NCCN1[C@H]1CCC[C@@H](O)C1 575514795 352485753 /nfs/dbraw/zinc/48/57/53/352485753.db2.gz MRMTXZGDUVPGDO-JGVFFNPUSA-N 0 0 184.239 0.315 10 0 ACAERN C[C@@H]1C[C@H]1[C@]1(C)NC(=O)CC1=O 575514770 352485786 /nfs/dbraw/zinc/48/57/86/352485786.db2.gz MNVNIWPSBWWYLA-KCRUCZTKSA-N 0 0 167.208 0.490 10 0 ACAERN C[C@@H]1CC[C@]2(C1)NC(=O)CC2=O 575514807 352485789 /nfs/dbraw/zinc/48/57/89/352485789.db2.gz MVPZREFGIJOGHR-HZGVNTEJSA-N 0 0 167.208 0.634 10 0 ACAERN NC(=S)N1CCC(F)CC1 575514763 352485817 /nfs/dbraw/zinc/48/58/17/352485817.db2.gz KPIUMGCEXGPXPQ-UHFFFAOYSA-N 0 0 162.233 0.664 10 0 ACAERN O=C1NCCN1[C@@H]1CCC[C@H](O)C1 575514797 352485839 /nfs/dbraw/zinc/48/58/39/352485839.db2.gz MRMTXZGDUVPGDO-SFYZADRCSA-N 0 0 184.239 0.315 10 0 ACAERN C[C@H]1CC[C@]2(C1)NC(=O)CC2=O 575514811 352485906 /nfs/dbraw/zinc/48/59/06/352485906.db2.gz MVPZREFGIJOGHR-IMTBSYHQSA-N 0 0 167.208 0.634 10 0 ACAERN C[C@H]1CC[C@@]2(C1)NC(=O)CC2=O 575514902 352485914 /nfs/dbraw/zinc/48/59/14/352485914.db2.gz MVPZREFGIJOGHR-RCOVLWMOSA-N 0 0 167.208 0.634 10 0 ACAERN C[C@@H]1C[C@H]1[C@@]1(C)NC(=O)CC1=O 575514764 352485986 /nfs/dbraw/zinc/48/59/86/352485986.db2.gz MNVNIWPSBWWYLA-HCVRKRLWSA-N 0 0 167.208 0.490 10 0 ACAERN O=C1NCCN1[C@H]1CCC[C@H](O)C1 575514801 352485995 /nfs/dbraw/zinc/48/59/95/352485995.db2.gz MRMTXZGDUVPGDO-YUMQZZPRSA-N 0 0 184.239 0.315 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@]1(C)NC(=O)CC1=O 575514771 352486107 /nfs/dbraw/zinc/48/61/07/352486107.db2.gz MNVNIWPSBWWYLA-QIOHGKGESA-N 0 0 167.208 0.490 10 0 ACAERN C[C@@H]1C[C@@H]1[C@]1(C)NC(=O)CC1=O 575514769 352486120 /nfs/dbraw/zinc/48/61/20/352486120.db2.gz MNVNIWPSBWWYLA-JHEQGTHGSA-N 0 0 167.208 0.490 10 0 ACAERN O=C1NCCN1[C@@H]1CCC[C@@H](O)C1 575514785 352486130 /nfs/dbraw/zinc/48/61/30/352486130.db2.gz MRMTXZGDUVPGDO-HTQZYQBOSA-N 0 0 184.239 0.315 10 0 ACAERN C[C@@H]1CC[C@@]2(C1)NC(=O)CC2=O 575514812 352486227 /nfs/dbraw/zinc/48/62/27/352486227.db2.gz MVPZREFGIJOGHR-MUWHJKNJSA-N 0 0 167.208 0.634 10 0 ACAERN C[C@]1([C@@H]2NC(=O)CC2=O)CCCS1 575515063 352486513 /nfs/dbraw/zinc/48/65/13/352486513.db2.gz OBPHPYPUKFXYCI-RKDXNWHRSA-N 0 0 199.275 0.730 10 0 ACAERN CC1CN(C(=O)c2cc(N)c[nH]2)C1 575515057 352486515 /nfs/dbraw/zinc/48/65/15/352486515.db2.gz MIFRMAOEZGOAFS-UHFFFAOYSA-N 0 0 179.223 0.689 10 0 ACAERN C[C@H]1CC[C@]2(CO1)NC(=O)CC2=O 575514995 352486569 /nfs/dbraw/zinc/48/65/69/352486569.db2.gz NSQUGLNUNYPVSL-IMTBSYHQSA-N 0 0 183.207 0.013 10 0 ACAERN C[C@]1([C@H]2NC(=O)CC2=O)CCCS1 575515058 352486599 /nfs/dbraw/zinc/48/65/99/352486599.db2.gz OBPHPYPUKFXYCI-DTWKUNHWSA-N 0 0 199.275 0.730 10 0 ACAERN C[C@@H]1CC[C@]2(CO1)NC(=O)CC2=O 575514993 352486603 /nfs/dbraw/zinc/48/66/03/352486603.db2.gz NSQUGLNUNYPVSL-HZGVNTEJSA-N 0 0 183.207 0.013 10 0 ACAERN C[C@@]1([C@@H]2NC(=O)CC2=O)CCCS1 575515051 352486613 /nfs/dbraw/zinc/48/66/13/352486613.db2.gz OBPHPYPUKFXYCI-BDAKNGLRSA-N 0 0 199.275 0.730 10 0 ACAERN C[C@H]1CC[C@@]2(CO1)NC(=O)CC2=O 575514997 352486617 /nfs/dbraw/zinc/48/66/17/352486617.db2.gz NSQUGLNUNYPVSL-RCOVLWMOSA-N 0 0 183.207 0.013 10 0 ACAERN C[C@@H]1CC[C@@]2(CO1)NC(=O)CC2=O 575514996 352486816 /nfs/dbraw/zinc/48/68/16/352486816.db2.gz NSQUGLNUNYPVSL-MUWHJKNJSA-N 0 0 183.207 0.013 10 0 ACAERN C[C@@]1([C@H]2NC(=O)CC2=O)CCCS1 575515060 352486846 /nfs/dbraw/zinc/48/68/46/352486846.db2.gz OBPHPYPUKFXYCI-IUCAKERBSA-N 0 0 199.275 0.730 10 0 ACAERN O=C1CC(=O)[C@H](c2ccsc2)N1 575515239 352487257 /nfs/dbraw/zinc/48/72/57/352487257.db2.gz PLWUANNXHDCAJC-QMMMGPOBSA-N 0 0 181.216 0.878 10 0 ACAERN Cc1nn(C)c(N2CC(C)C2)c1N 575515196 352487286 /nfs/dbraw/zinc/48/72/86/352487286.db2.gz NILMFNDSVLXJQW-UHFFFAOYSA-N 0 0 180.255 0.767 10 0 ACAERN O=C1CC(=O)[C@@H](c2ccsc2)N1 575515232 352487679 /nfs/dbraw/zinc/48/76/79/352487679.db2.gz PLWUANNXHDCAJC-MRVPVSSYSA-N 0 0 181.216 0.878 10 0 ACAERN CC1(C)C[C@H]1[C@@]1(C)NC(=O)CC1=O 575515367 352488017 /nfs/dbraw/zinc/48/80/17/352488017.db2.gz QVKSCZLZBQDUGC-LHLIQPBNSA-N 0 0 181.235 0.880 10 0 ACAERN CC1(C)C[C@@H]1[C@@]1(C)NC(=O)CC1=O 575515369 352488164 /nfs/dbraw/zinc/48/81/64/352488164.db2.gz QVKSCZLZBQDUGC-QUBYGPBYSA-N 0 0 181.235 0.880 10 0 ACAERN CC1(C)C[C@H]1[C@]1(C)NC(=O)CC1=O 575515365 352488173 /nfs/dbraw/zinc/48/81/73/352488173.db2.gz QVKSCZLZBQDUGC-LDWIPMOCSA-N 0 0 181.235 0.880 10 0 ACAERN CC[C@@H](C)[C@@]1(C)NC(=O)CC1=O 575515456 352489270 /nfs/dbraw/zinc/48/92/70/352489270.db2.gz RGDPBKYFVFEYSF-HZGVNTEJSA-N 0 0 169.224 0.880 10 0 ACAERN CC[C@H](C)[C@@]1(C)NC(=O)CC1=O 575515457 352488852 /nfs/dbraw/zinc/48/88/52/352488852.db2.gz RGDPBKYFVFEYSF-IMTBSYHQSA-N 0 0 169.224 0.880 10 0 ACAERN O=C1CC(=O)[C@]2(CC[C@@H]3C[C@@H]32)N1 575515400 352488865 /nfs/dbraw/zinc/48/88/65/352488865.db2.gz QZDWHSCXIYJKRW-QIOHGKGESA-N 0 0 165.192 0.244 10 0 ACAERN CC[C@H](C)[C@]1(C)NC(=O)CC1=O 575515460 352489040 /nfs/dbraw/zinc/48/90/40/352489040.db2.gz RGDPBKYFVFEYSF-RCOVLWMOSA-N 0 0 169.224 0.880 10 0 ACAERN CC1(C)C[C@@H]1[C@]1(C)NC(=O)CC1=O 575515375 352489077 /nfs/dbraw/zinc/48/90/77/352489077.db2.gz QVKSCZLZBQDUGC-WKEGUHRASA-N 0 0 181.235 0.880 10 0 ACAERN CC[C@@H](C)[C@]1(C)NC(=O)CC1=O 575515459 352489342 /nfs/dbraw/zinc/48/93/42/352489342.db2.gz RGDPBKYFVFEYSF-MUWHJKNJSA-N 0 0 169.224 0.880 10 0 ACAERN O=C1CC(=O)[C@]2(CC[C@H]3C[C@H]32)N1 575515395 352489355 /nfs/dbraw/zinc/48/93/55/352489355.db2.gz QZDWHSCXIYJKRW-CCGCGBOQSA-N 0 0 165.192 0.244 10 0 ACAERN CCC[C@]1(C)NC(=O)CC1=O 575515626 352489665 /nfs/dbraw/zinc/48/96/65/352489665.db2.gz RPDNFRHSGXUTPS-QMMMGPOBSA-N 0 0 155.197 0.634 10 0 ACAERN CC1CN(C(=O)c2n[nH]cc2N)C1 575515559 352489843 /nfs/dbraw/zinc/48/98/43/352489843.db2.gz QYICZUHXRANIFO-UHFFFAOYSA-N 0 0 180.211 0.084 10 0 ACAERN NC(=O)N1CCC(CF)CC1 575515664 352489859 /nfs/dbraw/zinc/48/98/59/352489859.db2.gz SCAMKAABRFDHPN-UHFFFAOYSA-N 0 0 160.192 0.747 10 0 ACAERN CCC[C@@]1(C)NC(=O)CC1=O 575515624 352489885 /nfs/dbraw/zinc/48/98/85/352489885.db2.gz RPDNFRHSGXUTPS-MRVPVSSYSA-N 0 0 155.197 0.634 10 0 ACAERN O=C1CC(=O)[C@]2(CCC[C@@H]3C[C@@H]32)N1 575515646 352489912 /nfs/dbraw/zinc/48/99/12/352489912.db2.gz RQIROCFMTVJAAY-MATHAZKKSA-N 0 0 179.219 0.634 10 0 ACAERN N[C@@H](c1nc[nH]n1)c1cncs1 575515510 352489952 /nfs/dbraw/zinc/48/99/52/352489952.db2.gz RNHQYWMGLZLWDA-RXMQYKEDSA-N 0 0 181.224 0.309 10 0 ACAERN N[C@H](c1nc[nH]n1)c1cncs1 575515511 352489978 /nfs/dbraw/zinc/48/99/78/352489978.db2.gz RNHQYWMGLZLWDA-YFKPBYRVSA-N 0 0 181.224 0.309 10 0 ACAERN O=C1CC(=O)[C@H](c2ccoc2)N1 575515527 352490002 /nfs/dbraw/zinc/49/00/02/352490002.db2.gz ROQBSQLYYBIUJM-QMMMGPOBSA-N 0 0 165.148 0.410 10 0 ACAERN O=C1CC(=O)[C@@H](c2ccoc2)N1 575515526 352490006 /nfs/dbraw/zinc/49/00/06/352490006.db2.gz ROQBSQLYYBIUJM-MRVPVSSYSA-N 0 0 165.148 0.410 10 0 ACAERN CC1CN(c2ncnc(F)c2N)C1 575515679 352490025 /nfs/dbraw/zinc/49/00/25/352490025.db2.gz SGTFCIVNGXFMQI-UHFFFAOYSA-N 0 0 182.202 0.654 10 0 ACAERN O=C1CC(=O)[C@]2(CCC[C@H]3C[C@H]32)N1 575515650 352490068 /nfs/dbraw/zinc/49/00/68/352490068.db2.gz RQIROCFMTVJAAY-NYNCVSEMSA-N 0 0 179.219 0.634 10 0 ACAERN O=C1CC(=O)[C@@H](C2CCC2)N1 575515793 352490192 /nfs/dbraw/zinc/49/01/92/352490192.db2.gz 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352491228 /nfs/dbraw/zinc/49/12/28/352491228.db2.gz VFXXORSVZZFXCQ-IMTBSYHQSA-N 0 0 199.275 0.730 10 0 ACAERN C[C@@H]1CC[C@]2(CS1)NC(=O)CC2=O 575515895 352491230 /nfs/dbraw/zinc/49/12/30/352491230.db2.gz VFXXORSVZZFXCQ-HZGVNTEJSA-N 0 0 199.275 0.730 10 0 ACAERN C[C@H]1SCCC[C@]12NC(=O)CC2=O 575515890 352491234 /nfs/dbraw/zinc/49/12/34/352491234.db2.gz VDAXNPXSUPAQBR-MUWHJKNJSA-N 0 0 199.275 0.730 10 0 ACAERN C[C@@H]1SCCC[C@]12NC(=O)CC2=O 575515893 352491317 /nfs/dbraw/zinc/49/13/17/352491317.db2.gz VDAXNPXSUPAQBR-RCOVLWMOSA-N 0 0 199.275 0.730 10 0 ACAERN CC[C@]1(C2CC2)NC(=O)CC1=O 575515926 352491329 /nfs/dbraw/zinc/49/13/29/352491329.db2.gz VQJMVPATASXXQM-SECBINFHSA-N 0 0 167.208 0.634 10 0 ACAERN C[C@@H]1SCCC[C@@]12NC(=O)CC2=O 575515888 352491386 /nfs/dbraw/zinc/49/13/86/352491386.db2.gz VDAXNPXSUPAQBR-IMTBSYHQSA-N 0 0 199.275 0.730 10 0 ACAERN C[C@H]1SCCC[C@@]12NC(=O)CC2=O 575515886 352491505 /nfs/dbraw/zinc/49/15/05/352491505.db2.gz VDAXNPXSUPAQBR-HZGVNTEJSA-N 0 0 199.275 0.730 10 0 ACAERN CC[C@@]1(C2CC2)NC(=O)CC1=O 575515928 352491582 /nfs/dbraw/zinc/49/15/82/352491582.db2.gz VQJMVPATASXXQM-VIFPVBQESA-N 0 0 167.208 0.634 10 0 ACAERN C[C@H]1CC[C@@]2(CS1)NC(=O)CC2=O 575515901 352491592 /nfs/dbraw/zinc/49/15/92/352491592.db2.gz VFXXORSVZZFXCQ-RCOVLWMOSA-N 0 0 199.275 0.730 10 0 ACAERN CC1CN(c2nn(C)cc2N)C1 575516003 352492008 /nfs/dbraw/zinc/49/20/08/352492008.db2.gz WMGCUOJWIYOJIC-UHFFFAOYSA-N 0 0 166.228 0.458 10 0 ACAERN [NH3+]C1(C(=O)N2CCC[C@@H](F)C2)CC1 575515974 352492013 /nfs/dbraw/zinc/49/20/13/352492013.db2.gz WIIGSCNMZSTRSV-SSDOTTSWSA-N 0 0 186.230 0.438 10 0 ACAERN CC1CN(c2nc(F)ncc2N)C1 575516038 352492066 /nfs/dbraw/zinc/49/20/66/352492066.db2.gz XCOYMEQFSTXSRS-UHFFFAOYSA-N 0 0 182.202 0.654 10 0 ACAERN CC(C)(C)C[C@@H]1NC(=O)CC1=O 575516106 352492179 /nfs/dbraw/zinc/49/21/79/352492179.db2.gz XGHRDISPEYPZFN-LURJTMIESA-N 0 0 169.224 0.880 10 0 ACAERN [NH3+]C1(C(=O)N2CCC[C@H](F)C2)CC1 575515975 352492210 /nfs/dbraw/zinc/49/22/10/352492210.db2.gz 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575516111 352492689 /nfs/dbraw/zinc/49/26/89/352492689.db2.gz XHMDTXXYMWYAOI-XZKCWBSRSA-N 0 0 183.207 0.012 10 0 ACAERN O=C1CC(=O)[C@@H](c2cccs2)N1 575516188 352492693 /nfs/dbraw/zinc/49/26/93/352492693.db2.gz YOIPFUJQRILFIQ-QMMMGPOBSA-N 0 0 181.216 0.878 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]2NC(=O)CC2=O)O1 575516108 352492766 /nfs/dbraw/zinc/49/27/66/352492766.db2.gz XHMDTXXYMWYAOI-FKBGGTMYSA-N 0 0 183.207 0.012 10 0 ACAERN CC(C)(C)C[C@H]1NC(=O)CC1=O 575516107 352492774 /nfs/dbraw/zinc/49/27/74/352492774.db2.gz XGHRDISPEYPZFN-ZCFIWIBFSA-N 0 0 169.224 0.880 10 0 ACAERN CNC(=S)N1CCC[C@@H](F)C1 575516218 352492792 /nfs/dbraw/zinc/49/27/92/352492792.db2.gz XWQOWYFMDNWWMC-ZCFIWIBFSA-N 0 0 176.260 0.925 10 0 ACAERN C[C@@]1(C2CC2)NC(=O)CC1=O 575516184 352492799 /nfs/dbraw/zinc/49/27/99/352492799.db2.gz YMTKKCBGUPYYCV-QMMMGPOBSA-N 0 0 153.181 0.244 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)NC(=O)CC2=O 575516131 352492801 /nfs/dbraw/zinc/49/28/01/352492801.db2.gz XNKZPJLRGLPOQW-HZGVNTEJSA-N 0 0 183.207 0.013 10 0 ACAERN C[C@]1(C2CCC2)NC(=O)CC1=O 575516163 352492865 /nfs/dbraw/zinc/49/28/65/352492865.db2.gz YIBPHXGPMMWFHI-SECBINFHSA-N 0 0 167.208 0.634 10 0 ACAERN C[C@@]1(C2CCC2)NC(=O)CC1=O 575516165 352492881 /nfs/dbraw/zinc/49/28/81/352492881.db2.gz YIBPHXGPMMWFHI-VIFPVBQESA-N 0 0 167.208 0.634 10 0 ACAERN O=C1CC(=O)[C@@]2(CCCOCC2)N1 575516137 352492884 /nfs/dbraw/zinc/49/28/84/352492884.db2.gz XRBMXZFPCBKEOY-VIFPVBQESA-N 0 0 183.207 0.015 10 0 ACAERN O=C1CC(=O)[C@]2(CCCOCC2)N1 575516135 352492885 /nfs/dbraw/zinc/49/28/85/352492885.db2.gz XRBMXZFPCBKEOY-SECBINFHSA-N 0 0 183.207 0.015 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]2NC(=O)CC2=O)O1 575516110 352492958 /nfs/dbraw/zinc/49/29/58/352492958.db2.gz XHMDTXXYMWYAOI-SLBFFKMLSA-N 0 0 183.207 0.012 10 0 ACAERN C[C@H]1C[C@@]2(CCO1)NC(=O)CC2=O 575516132 352492973 /nfs/dbraw/zinc/49/29/73/352492973.db2.gz XNKZPJLRGLPOQW-IMTBSYHQSA-N 0 0 183.207 0.013 10 0 ACAERN CNC(=S)N1CCC[C@H](F)C1 575516217 352492981 /nfs/dbraw/zinc/49/29/81/352492981.db2.gz XWQOWYFMDNWWMC-LURJTMIESA-N 0 0 176.260 0.925 10 0 ACAERN NC(=S)N1CCC(CF)CC1 575516332 352493421 /nfs/dbraw/zinc/49/34/21/352493421.db2.gz ZPIKXYMMIKXUJW-UHFFFAOYSA-N 0 0 176.260 0.912 10 0 ACAERN CC1CN(c2ncncc2N)C1 575516315 352493600 /nfs/dbraw/zinc/49/36/00/352493600.db2.gz ZOWKKYTYPQYRPR-UHFFFAOYSA-N 0 0 164.212 0.515 10 0 ACAERN CCC1CN(c2ncncc2N)C1 575516260 352493663 /nfs/dbraw/zinc/49/36/63/352493663.db2.gz YXAKOKPDZQKYAM-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN CC1(C)OCC[C@@]12NC(=O)CC2=O 575516307 352493677 /nfs/dbraw/zinc/49/36/77/352493677.db2.gz ZIGZZGFZUYTANU-VIFPVBQESA-N 0 0 183.207 0.013 10 0 ACAERN CC1(C)OCC[C@]12NC(=O)CC2=O 575516305 352493702 /nfs/dbraw/zinc/49/37/02/352493702.db2.gz ZIGZZGFZUYTANU-SECBINFHSA-N 0 0 183.207 0.013 10 0 ACAERN O=C(c1nc[nH]n1)c1cncs1 575516783 352494204 /nfs/dbraw/zinc/49/42/04/352494204.db2.gz BKPJJGMRMFCTJG-UHFFFAOYSA-N 0 0 180.192 0.492 10 0 ACAERN Nc1cccnc1NC(=O)C(F)F 575516759 352494381 /nfs/dbraw/zinc/49/43/81/352494381.db2.gz 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/nfs/dbraw/zinc/49/62/79/352496279.db2.gz GUYYGXLGHGRNTG-SCSAIBSYSA-N 0 0 157.194 0.707 10 0 ACAERN CC1(C)OCC[C@H]1CNC=O 575517262 352496355 /nfs/dbraw/zinc/49/63/55/352496355.db2.gz KHDUWAFAEBSHGM-ZETCQYMHSA-N 0 0 157.213 0.548 10 0 ACAERN CC1(C)C[C@@H](O)C[C@H](NC=O)C1 575517367 352496524 /nfs/dbraw/zinc/49/65/24/352496524.db2.gz NAODKONXKWJSAG-YUMQZZPRSA-N 0 0 171.240 0.672 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCCSCC1 575517350 352496540 /nfs/dbraw/zinc/49/65/40/352496540.db2.gz DUFZEZWNQLSYNK-MRVPVSSYSA-N 0 0 189.280 0.946 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCCSCC1 575517359 352496570 /nfs/dbraw/zinc/49/65/70/352496570.db2.gz DUFZEZWNQLSYNK-QMMMGPOBSA-N 0 0 189.280 0.946 10 0 ACAERN CC1(C)C[C@H](O)C[C@H](NC=O)C1 575517360 352496644 /nfs/dbraw/zinc/49/66/44/352496644.db2.gz NAODKONXKWJSAG-JGVFFNPUSA-N 0 0 171.240 0.672 10 0 ACAERN CC1(C)C[C@H](NC=O)C[C@H](O)C1 575517366 352496682 /nfs/dbraw/zinc/49/66/82/352496682.db2.gz NAODKONXKWJSAG-SFYZADRCSA-N 0 0 171.240 0.672 10 0 ACAERN CC1(C)C[C@H](O)C[C@@H](NC=O)C1 575517358 352496714 /nfs/dbraw/zinc/49/67/14/352496714.db2.gz NAODKONXKWJSAG-HTQZYQBOSA-N 0 0 171.240 0.672 10 0 ACAERN CC1(C)C[C@H](NC#N)C[C@H](O)C1 575517550 352497181 /nfs/dbraw/zinc/49/71/81/352497181.db2.gz PCUJSHVOIKVLBC-SFYZADRCSA-N 0 0 168.240 0.997 10 0 ACAERN CC1C[C@@H]2CC[C@H](C1)N2C(N)N=N 575517511 352497302 /nfs/dbraw/zinc/49/73/02/352497302.db2.gz OOHHMLDIROJPQH-IEESLHIDSA-N 0 0 182.271 0.647 10 0 ACAERN CC1(C)C[C@H](O)C[C@@H](NC#N)C1 575517548 352497404 /nfs/dbraw/zinc/49/74/04/352497404.db2.gz PCUJSHVOIKVLBC-HTQZYQBOSA-N 0 0 168.240 0.997 10 0 ACAERN CC1(C)C[C@H](O)C[C@H](NC#N)C1 575517549 352497431 /nfs/dbraw/zinc/49/74/31/352497431.db2.gz PCUJSHVOIKVLBC-JGVFFNPUSA-N 0 0 168.240 0.997 10 0 ACAERN Nc1cnccc1NC(=O)C(F)F 575517501 352497497 /nfs/dbraw/zinc/49/74/97/352497497.db2.gz JRCCKICMKBOHBB-UHFFFAOYSA-N 0 0 187.149 0.289 10 0 ACAERN CC1(C)C[C@@H](O)C[C@H](NC#N)C1 575517551 352497511 /nfs/dbraw/zinc/49/75/11/352497511.db2.gz PCUJSHVOIKVLBC-YUMQZZPRSA-N 0 0 168.240 0.997 10 0 ACAERN Cn1ncc(N)c1NC(=O)C(F)F 575517884 352499244 /nfs/dbraw/zinc/49/92/44/352499244.db2.gz NLJWWIABTFENKV-UHFFFAOYSA-N 0 0 190.153 0.206 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CCCSCC1 575518355 352501373 /nfs/dbraw/zinc/50/13/73/352501373.db2.gz NOGWXSQKKYTJOC-ZETCQYMHSA-N 0 0 175.253 0.686 10 0 ACAERN Nc1cc(N)n(C2CCOCC2)n1 575518067 352500182 /nfs/dbraw/zinc/50/01/82/352500182.db2.gz HFTLRSQYJGZZJO-UHFFFAOYSA-N 0 0 182.227 0.399 10 0 ACAERN NC(=O)N[C@H]1CCCSCC1 575518161 352500515 /nfs/dbraw/zinc/50/05/15/352500515.db2.gz LZSYJJXNYLNFBI-LURJTMIESA-N 0 0 174.269 0.940 10 0 ACAERN NC(=O)N[C@@H]1CCCSCC1 575518162 352500627 /nfs/dbraw/zinc/50/06/27/352500627.db2.gz LZSYJJXNYLNFBI-ZCFIWIBFSA-N 0 0 174.269 0.940 10 0 ACAERN Nc1cnc(N2CC[C@H](F)C2)cn1 575518187 352500638 /nfs/dbraw/zinc/50/06/38/352500638.db2.gz QHBGUBIRHCFFFV-LURJTMIESA-N 0 0 182.202 0.607 10 0 ACAERN Nc1cnc(N2CC[C@@H](F)C2)cn1 575518188 352500808 /nfs/dbraw/zinc/50/08/08/352500808.db2.gz QHBGUBIRHCFFFV-ZCFIWIBFSA-N 0 0 182.202 0.607 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCCSCC1 575518354 352501280 /nfs/dbraw/zinc/50/12/80/352501280.db2.gz NOGWXSQKKYTJOC-SSDOTTSWSA-N 0 0 175.253 0.686 10 0 ACAERN N=NC(N)N[C@H]1CCCSCC1 575518362 352501298 /nfs/dbraw/zinc/50/12/98/352501298.db2.gz NVUVUBDBLHNATB-LURJTMIESA-N 0 0 188.300 0.260 10 0 ACAERN N=NC(N)N[C@@H]1CCCSCC1 575518363 352501463 /nfs/dbraw/zinc/50/14/63/352501463.db2.gz NVUVUBDBLHNATB-ZCFIWIBFSA-N 0 0 188.300 0.260 10 0 ACAERN N=c1nc[nH]n1C1CCOCC1 575518267 352501680 /nfs/dbraw/zinc/50/16/80/352501680.db2.gz VFLOUTIERUIZPJ-UHFFFAOYSA-N 0 0 168.200 0.042 10 0 ACAERN Nc1ccc(NC(=O)C(F)F)nc1 575518419 352502272 /nfs/dbraw/zinc/50/22/72/352502272.db2.gz VHLLIARNHXRJFA-UHFFFAOYSA-N 0 0 187.149 0.867 10 0 ACAERN NCc1nnc(N2CC[C@H](F)C2)o1 575518528 352503055 /nfs/dbraw/zinc/50/30/55/352503055.db2.gz YCHACAKFHMDYDM-YFKPBYRVSA-N 0 0 186.190 0.077 10 0 ACAERN CN(C)CC(=O)c1cncs1 575518518 352503164 /nfs/dbraw/zinc/50/31/64/352503164.db2.gz XVYNSAXUPDWCSE-UHFFFAOYSA-N 0 0 170.237 0.887 10 0 ACAERN NC1=NC(=O)N[C@]12CCCSCC2 575518715 352503240 /nfs/dbraw/zinc/50/32/40/352503240.db2.gz ROLCSUUSUBVWRZ-QMMMGPOBSA-N 0 0 199.279 0.932 10 0 ACAERN NCc1nnc(N2CC[C@@H](F)C2)o1 575518527 352503259 /nfs/dbraw/zinc/50/32/59/352503259.db2.gz YCHACAKFHMDYDM-RXMQYKEDSA-N 0 0 186.190 0.077 10 0 ACAERN c1cc2c(o1)CCNC21COC1 575518701 352503275 /nfs/dbraw/zinc/50/32/75/352503275.db2.gz QZEXGTGLZQNJTE-UHFFFAOYSA-N 0 0 165.192 0.651 10 0 ACAERN NC1=NC(=O)N[C@@]12CCCSCC2 575518714 352503308 /nfs/dbraw/zinc/50/33/08/352503308.db2.gz ROLCSUUSUBVWRZ-MRVPVSSYSA-N 0 0 199.279 0.932 10 0 ACAERN Cc1c(F)ncnc1N[C@H](C)CO 575518801 352503685 /nfs/dbraw/zinc/50/36/85/352503685.db2.gz VCRFBWFNTZKRKN-RXMQYKEDSA-N 0 0 185.202 0.717 10 0 ACAERN OCC1(Nc2ccnc(F)n2)CC1 575518755 352503988 /nfs/dbraw/zinc/50/39/88/352503988.db2.gz SXZFOXZRSPGFTO-UHFFFAOYSA-N 0 0 183.186 0.553 10 0 ACAERN Cc1c(F)ncnc1N[C@@H](C)CO 575518802 352504058 /nfs/dbraw/zinc/50/40/58/352504058.db2.gz VCRFBWFNTZKRKN-YFKPBYRVSA-N 0 0 185.202 0.717 10 0 ACAERN FC1(c2cncs2)CNC1 575518822 352504109 /nfs/dbraw/zinc/50/41/09/352504109.db2.gz VVYAPRVSDWLDSP-UHFFFAOYSA-N 0 0 158.201 0.911 10 0 ACAERN CC[C@]1(C)CN[C@@H]1c1nnn(C)n1 575518946 352504373 /nfs/dbraw/zinc/50/43/73/352504373.db2.gz CNQMQVKBTCWENY-HTRCEHHLSA-N 0 0 181.243 0.271 10 0 ACAERN O=C1CC(=O)[C@@]2(CCCSCC2)N1 575519010 352504401 /nfs/dbraw/zinc/50/44/01/352504401.db2.gz YDOVNGAKUVXHML-VIFPVBQESA-N 0 0 199.275 0.731 10 0 ACAERN NC(=S)N1CCCC[C@H](CO)C1 575518996 352504406 /nfs/dbraw/zinc/50/44/06/352504406.db2.gz YAFSZGUNIRMXTE-ZETCQYMHSA-N 0 0 188.296 0.324 10 0 ACAERN CC[C@@]1(C)CN[C@@H]1c1nnn(C)n1 575518948 352504445 /nfs/dbraw/zinc/50/44/45/352504445.db2.gz CNQMQVKBTCWENY-SVRRBLITSA-N 0 0 181.243 0.271 10 0 ACAERN O=C1CC(=O)[C@]2(CCCSCC2)N1 575519009 352504506 /nfs/dbraw/zinc/50/45/06/352504506.db2.gz YDOVNGAKUVXHML-SECBINFHSA-N 0 0 199.275 0.731 10 0 ACAERN N=C1NC(=O)[C@@]2(CCCSCC2)N1 575518986 352504596 /nfs/dbraw/zinc/50/45/96/352504596.db2.gz XUBVVPMISYVKND-QMMMGPOBSA-N 0 0 199.279 0.296 10 0 ACAERN NC(=S)N1CCCC[C@@H](CO)C1 575518995 352504676 /nfs/dbraw/zinc/50/46/76/352504676.db2.gz YAFSZGUNIRMXTE-SSDOTTSWSA-N 0 0 188.296 0.324 10 0 ACAERN N[C@@H](c1ccnnc1)c1cncs1 575518967 352504780 /nfs/dbraw/zinc/50/47/80/352504780.db2.gz XIWCFCTUYUKTCF-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN NC1(C(=O)c2cncs2)CC1 575518962 352504789 /nfs/dbraw/zinc/50/47/89/352504789.db2.gz XEMIVISHGYPJKR-UHFFFAOYSA-N 0 0 168.221 0.817 10 0 ACAERN N[C@H](c1ccnnc1)c1cncs1 575518966 352504810 /nfs/dbraw/zinc/50/48/10/352504810.db2.gz XIWCFCTUYUKTCF-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN N=C1NC(=O)[C@]2(CCCSCC2)N1 575518985 352504966 /nfs/dbraw/zinc/50/49/66/352504966.db2.gz XUBVVPMISYVKND-MRVPVSSYSA-N 0 0 199.279 0.296 10 0 ACAERN CC[C@@]1(C)CN[C@H]1c1nnn(C)n1 575518949 352504969 /nfs/dbraw/zinc/50/49/69/352504969.db2.gz CNQMQVKBTCWENY-XPUUQOCRSA-N 0 0 181.243 0.271 10 0 ACAERN CC[C@]1(C)CN[C@H]1c1nnn(C)n1 575518947 352505036 /nfs/dbraw/zinc/50/50/36/352505036.db2.gz CNQMQVKBTCWENY-POYBYMJQSA-N 0 0 181.243 0.271 10 0 ACAERN N[C@@]1(C(=O)c2cncs2)CCOC1 575519064 352505365 /nfs/dbraw/zinc/50/53/65/352505365.db2.gz ZEQPMZRMNZACGB-QMMMGPOBSA-N 0 0 198.247 0.444 10 0 ACAERN N[C@]1(C(=O)c2cncs2)CCOC1 575519055 352505420 /nfs/dbraw/zinc/50/54/20/352505420.db2.gz ZEQPMZRMNZACGB-MRVPVSSYSA-N 0 0 198.247 0.444 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CCCSCC1 575519066 352505617 /nfs/dbraw/zinc/50/56/17/352505617.db2.gz ZHIMWIWFELVJHB-SSDOTTSWSA-N 0 0 199.283 0.271 10 0 ACAERN Cn1nnc([C@@H]2NC(C)(C)CS2)n1 575519073 352505651 /nfs/dbraw/zinc/50/56/51/352505651.db2.gz DSNOATFVLADZNI-ZCFIWIBFSA-N 0 0 199.283 0.324 10 0 ACAERN CC(C)=C[C@H](N)c1nnn(C)n1 575519137 352505730 /nfs/dbraw/zinc/50/57/30/352505730.db2.gz GBVATSBJQMCKFK-LURJTMIESA-N 0 0 167.216 0.176 10 0 ACAERN Cn1nnc([C@H]2NC(C)(C)CS2)n1 575519071 352505791 /nfs/dbraw/zinc/50/57/91/352505791.db2.gz DSNOATFVLADZNI-LURJTMIESA-N 0 0 199.283 0.324 10 0 ACAERN Cn1cc(NC2CC2)nn1 575519083 352505806 /nfs/dbraw/zinc/50/58/06/352505806.db2.gz FEMPTNNIVWZENG-UHFFFAOYSA-N 0 0 138.174 0.389 10 0 ACAERN CC(C)=C[C@@H](N)c1nnn(C)n1 575519138 352505813 /nfs/dbraw/zinc/50/58/13/352505813.db2.gz GBVATSBJQMCKFK-ZCFIWIBFSA-N 0 0 167.216 0.176 10 0 ACAERN [NH3+][C@@]1(c2nnn[n-]2)CCCSCC1 575519067 352505875 /nfs/dbraw/zinc/50/58/75/352505875.db2.gz ZHIMWIWFELVJHB-ZETCQYMHSA-N 0 0 199.283 0.271 10 0 ACAERN C[C@@](F)(C(F)F)[C@@H]1C[NH2+]CCO1 575519333 352506802 /nfs/dbraw/zinc/50/68/02/352506802.db2.gz IHNSCLIUTHDDJS-FSPLSTOPSA-N 0 0 183.173 0.968 10 0 ACAERN C[C@](F)(C(F)F)[C@@H]1C[NH2+]CCO1 575519331 352506819 /nfs/dbraw/zinc/50/68/19/352506819.db2.gz IHNSCLIUTHDDJS-CAHLUQPWSA-N 0 0 183.173 0.968 10 0 ACAERN C[C@@](F)(C(F)F)[C@H]1C[NH2+]CCO1 575519337 352506958 /nfs/dbraw/zinc/50/69/58/352506958.db2.gz IHNSCLIUTHDDJS-VDTYLAMSSA-N 0 0 183.173 0.968 10 0 ACAERN Cc1nc(-c2nnn(C)n2)c(N)s1 575519360 352507014 /nfs/dbraw/zinc/50/70/14/352507014.db2.gz ISMIUXFKSHUJJQ-UHFFFAOYSA-N 0 0 196.239 0.224 10 0 ACAERN C[C@](F)(C(F)F)[C@H]1C[NH2+]CCO1 575519335 352507329 /nfs/dbraw/zinc/50/73/29/352507329.db2.gz IHNSCLIUTHDDJS-IYSWYEEDSA-N 0 0 183.173 0.968 10 0 ACAERN CC(C)CNc1cn(C)nn1 575519354 352507333 /nfs/dbraw/zinc/50/73/33/352507333.db2.gz ISCFBKZSRDBSFA-UHFFFAOYSA-N 0 0 154.217 0.883 10 0 ACAERN Cn1cc(NC[C@@H]2CCCO2)nn1 575519521 352507491 /nfs/dbraw/zinc/50/74/91/352507491.db2.gz LGNHPYBGKXBZAN-ZETCQYMHSA-N 0 0 182.227 0.406 10 0 ACAERN Cn1cc(NC[C@H]2CCCO2)nn1 575519520 352507820 /nfs/dbraw/zinc/50/78/20/352507820.db2.gz LGNHPYBGKXBZAN-SSDOTTSWSA-N 0 0 182.227 0.406 10 0 ACAERN C[C@@H]1CCN[C@@H](c2nnn(C)n2)S1 575519648 352508548 /nfs/dbraw/zinc/50/85/48/352508548.db2.gz PYOCCNROEUXTDU-IYSWYEEDSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@H]1CCN[C@@H](c2nnn(C)n2)S1 575519646 352508436 /nfs/dbraw/zinc/50/84/36/352508436.db2.gz PYOCCNROEUXTDU-CAHLUQPWSA-N 0 0 199.283 0.324 10 0 ACAERN CC[C@@H]1CS[C@@H](c2nnn(C)n2)N1 575519560 352508521 /nfs/dbraw/zinc/50/85/21/352508521.db2.gz MMTNZWOJCOBNQO-VDTYLAMSSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@@H]1CCS[C@@H](c2nnn(C)n2)N1 575519688 352508551 /nfs/dbraw/zinc/50/85/51/352508551.db2.gz REWKKFRSRBZIPO-VDTYLAMSSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@H]1CCS[C@@H](c2nnn(C)n2)N1 575519686 352508578 /nfs/dbraw/zinc/50/85/78/352508578.db2.gz REWKKFRSRBZIPO-FSPLSTOPSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@H]1CCN[C@H](c2nnn(C)n2)S1 575519647 352508612 /nfs/dbraw/zinc/50/86/12/352508612.db2.gz PYOCCNROEUXTDU-FSPLSTOPSA-N 0 0 199.283 0.324 10 0 ACAERN CC[C@H]1CS[C@@H](c2nnn(C)n2)N1 575519558 352508628 /nfs/dbraw/zinc/50/86/28/352508628.db2.gz MMTNZWOJCOBNQO-FSPLSTOPSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@@H]1CCS[C@H](c2nnn(C)n2)N1 575519687 352508633 /nfs/dbraw/zinc/50/86/33/352508633.db2.gz REWKKFRSRBZIPO-IYSWYEEDSA-N 0 0 199.283 0.324 10 0 ACAERN CC[C@@H]1CS[C@H](c2nnn(C)n2)N1 575519559 352508643 /nfs/dbraw/zinc/50/86/43/352508643.db2.gz MMTNZWOJCOBNQO-IYSWYEEDSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@H]1CCS[C@H](c2nnn(C)n2)N1 575519685 352508648 /nfs/dbraw/zinc/50/86/48/352508648.db2.gz REWKKFRSRBZIPO-CAHLUQPWSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@@H]1CCN[C@H](c2nnn(C)n2)S1 575519649 352508668 /nfs/dbraw/zinc/50/86/68/352508668.db2.gz PYOCCNROEUXTDU-VDTYLAMSSA-N 0 0 199.283 0.324 10 0 ACAERN CC[C@H]1CS[C@H](c2nnn(C)n2)N1 575519557 352508682 /nfs/dbraw/zinc/50/86/82/352508682.db2.gz MMTNZWOJCOBNQO-CAHLUQPWSA-N 0 0 199.283 0.324 10 0 ACAERN C[C@H]1CN[C@@H](c2nnn(C)n2)SC1 575519812 352508897 /nfs/dbraw/zinc/50/88/97/352508897.db2.gz WLHONYIQXZLESR-CAHLUQPWSA-N 0 0 199.283 0.181 10 0 ACAERN C[C@H]1CN[C@H](c2nnn(C)n2)SC1 575519813 352508916 /nfs/dbraw/zinc/50/89/16/352508916.db2.gz WLHONYIQXZLESR-FSPLSTOPSA-N 0 0 199.283 0.181 10 0 ACAERN C[C@@H]1CN[C@@H](c2nnn(C)n2)SC1 575519814 352509073 /nfs/dbraw/zinc/50/90/73/352509073.db2.gz WLHONYIQXZLESR-IYSWYEEDSA-N 0 0 199.283 0.181 10 0 ACAERN Cn1nnc([C@H]2NCC23CCC3)n1 575519824 352509200 /nfs/dbraw/zinc/50/92/00/352509200.db2.gz WQFKSOJAFXAPQJ-ZCFIWIBFSA-N 0 0 179.227 0.025 10 0 ACAERN Cn1nnc([C@@H]2NCC23CCC3)n1 575519823 352509243 /nfs/dbraw/zinc/50/92/43/352509243.db2.gz WQFKSOJAFXAPQJ-LURJTMIESA-N 0 0 179.227 0.025 10 0 ACAERN C[C@@H]1CN[C@H](c2nnn(C)n2)SC1 575519815 352509354 /nfs/dbraw/zinc/50/93/54/352509354.db2.gz WLHONYIQXZLESR-VDTYLAMSSA-N 0 0 199.283 0.181 10 0 ACAERN CC(C)(C)n1nnc([C@@H]2CCN2)n1 575519853 352509830 /nfs/dbraw/zinc/50/98/30/352509830.db2.gz XVBWTJCWOYAUMB-LURJTMIESA-N 0 0 181.243 0.463 10 0 ACAERN CC(C)(C)n1nnc([C@H]2CCN2)n1 575519854 352509939 /nfs/dbraw/zinc/50/99/39/352509939.db2.gz XVBWTJCWOYAUMB-ZCFIWIBFSA-N 0 0 181.243 0.463 10 0 ACAERN CC(C)(C)NC(=O)[C@@]12COC[C@@H]1C2 575519946 352509950 /nfs/dbraw/zinc/50/99/50/352509950.db2.gz ACWICCIJGXGXBJ-XVKPBYJWSA-N 0 0 183.251 0.938 10 0 ACAERN CC(C)(C)NC(=O)[C@]12COC[C@H]1C2 575519943 352509958 /nfs/dbraw/zinc/50/99/58/352509958.db2.gz ACWICCIJGXGXBJ-GMSGAONNSA-N 0 0 183.251 0.938 10 0 ACAERN OCC1(Nc2ccncc2F)CC1 575520041 352510383 /nfs/dbraw/zinc/51/03/83/352510383.db2.gz CWFNSCWXQIFNQC-UHFFFAOYSA-N 0 0 182.198 0.579 10 0 ACAERN CC(=O)[C@]12COC[C@H]1C2 575520184 352510687 /nfs/dbraw/zinc/51/06/87/352510687.db2.gz HFIFTZHIJJGNDX-RQJHMYQMSA-N 0 0 126.155 0.612 10 0 ACAERN CC(=O)[C@@]12COC[C@@H]1C2 575520182 352510818 /nfs/dbraw/zinc/51/08/18/352510818.db2.gz HFIFTZHIJJGNDX-NKWVEPMBSA-N 0 0 126.155 0.612 10 0 ACAERN CC(=O)NC[C@]12COC[C@H]1C2 575520202 352511236 /nfs/dbraw/zinc/51/12/36/352511236.db2.gz HRKVBUOGNJFBOB-HTQZYQBOSA-N 0 0 155.197 0.159 10 0 ACAERN CC(=O)NC[C@@]12COC[C@@H]1C2 575520205 352511260 /nfs/dbraw/zinc/51/12/60/352511260.db2.gz HRKVBUOGNJFBOB-YUMQZZPRSA-N 0 0 155.197 0.159 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ccncc1F 575520221 352511266 /nfs/dbraw/zinc/51/12/66/352511266.db2.gz IFBAFCSHNVNNKZ-RNFRBKRXSA-N 0 0 184.214 0.824 10 0 ACAERN CC(C)NC(=O)[C@@]12COC[C@@H]1C2 575520258 352511281 /nfs/dbraw/zinc/51/12/81/352511281.db2.gz JFYMAUJCKVTIFL-CBAPKCEASA-N 0 0 169.224 0.548 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ccncc1F 575520219 352511283 /nfs/dbraw/zinc/51/12/83/352511283.db2.gz IFBAFCSHNVNNKZ-BQBZGAKWSA-N 0 0 184.214 0.824 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ccncc1F 575520222 352511306 /nfs/dbraw/zinc/51/13/06/352511306.db2.gz IFBAFCSHNVNNKZ-RQJHMYQMSA-N 0 0 184.214 0.824 10 0 ACAERN C[C@H](Nc1ccncc1F)[C@@H](C)O 575520220 352511320 /nfs/dbraw/zinc/51/13/20/352511320.db2.gz IFBAFCSHNVNNKZ-NKWVEPMBSA-N 0 0 184.214 0.824 10 0 ACAERN CC(C)NC(=O)[C@]12COC[C@H]1C2 575520260 352511402 /nfs/dbraw/zinc/51/14/02/352511402.db2.gz JFYMAUJCKVTIFL-VXNVDRBHSA-N 0 0 169.224 0.548 10 0 ACAERN O=C(NC1CC1)[C@@]12COC[C@@H]1C2 575520322 352511876 /nfs/dbraw/zinc/51/18/76/352511876.db2.gz KNOQYTIFUAEPNG-RCOVLWMOSA-N 0 0 167.208 0.302 10 0 ACAERN O=C(NC1CC1)[C@]12COC[C@H]1C2 575520319 352511890 /nfs/dbraw/zinc/51/18/90/352511890.db2.gz KNOQYTIFUAEPNG-HZGVNTEJSA-N 0 0 167.208 0.302 10 0 ACAERN O=C1CCN(C[C@@]23COC[C@@H]2C3)C1 575520382 352511895 /nfs/dbraw/zinc/51/18/95/352511895.db2.gz MKIIWAGNQDLOMZ-WPRPVWTQSA-N 0 0 181.235 0.298 10 0 ACAERN Cn1nc([C@]23COC[C@H]2C3)cc1N 575520326 352511979 /nfs/dbraw/zinc/51/19/79/352511979.db2.gz KRWQYIFDTSMYCE-HZGVNTEJSA-N 0 0 179.223 0.290 10 0 ACAERN Cn1nc([C@@]23COC[C@@H]2C3)cc1N 575520329 352511992 /nfs/dbraw/zinc/51/19/92/352511992.db2.gz KRWQYIFDTSMYCE-RCOVLWMOSA-N 0 0 179.223 0.290 10 0 ACAERN O=C1CCN(C[C@]23COC[C@H]2C3)C1 575520379 352512032 /nfs/dbraw/zinc/51/20/32/352512032.db2.gz MKIIWAGNQDLOMZ-PSASIEDQSA-N 0 0 181.235 0.298 10 0 ACAERN CNC(=S)NC[C@@]12COC[C@@H]1C2 575520491 352512294 /nfs/dbraw/zinc/51/22/94/352512294.db2.gz PPAQTOTZJKSGSI-XPUUQOCRSA-N 0 0 186.280 0.117 10 0 ACAERN CC1(C)C[C@H](NC(N)=O)C[C@H](O)C1 575520635 352512851 /nfs/dbraw/zinc/51/28/51/352512851.db2.gz FLYAGUJJLHYEGG-RQJHMYQMSA-N 0 0 186.255 0.594 10 0 ACAERN CC(=O)c1cn2cnnc2cn1 575520535 352512459 /nfs/dbraw/zinc/51/24/59/352512459.db2.gz 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352513153 /nfs/dbraw/zinc/51/31/53/352513153.db2.gz FLYAGUJJLHYEGG-BQBZGAKWSA-N 0 0 186.255 0.594 10 0 ACAERN Cc1cc(CC2(F)CNC2)nn1C 575520681 352513385 /nfs/dbraw/zinc/51/33/85/352513385.db2.gz ROAASSJUXPOKIF-UHFFFAOYSA-N 0 0 183.230 0.583 10 0 ACAERN Nc1cc([C@@]23COC[C@@H]2C3)no1 575520693 352513522 /nfs/dbraw/zinc/51/35/22/352513522.db2.gz RTJRFAFFNPLVIM-XNCJUZBTSA-N 0 0 166.180 0.545 10 0 ACAERN NCc1nnc([C@@]23COC[C@@H]2C3)s1 575520858 352513933 /nfs/dbraw/zinc/51/39/33/352513933.db2.gz TVAJGHFQPDZKSO-XNCJUZBTSA-N 0 0 197.263 0.285 10 0 ACAERN NCc1nnc(-c2cnccn2)s1 575520932 352513970 /nfs/dbraw/zinc/51/39/70/352513970.db2.gz JRBWCMCSYDPZTQ-UHFFFAOYSA-N 0 0 193.235 0.454 10 0 ACAERN CC(C)[C@@H]1CCCN(C(N)N=N)C1 575520930 352514015 /nfs/dbraw/zinc/51/40/15/352514015.db2.gz JQBGFNPPCVAPJI-MRVPVSSYSA-N 0 0 184.287 0.752 10 0 ACAERN CC(C)[C@H]1CCCN(C(N)N=N)C1 575520931 352514067 /nfs/dbraw/zinc/51/40/67/352514067.db2.gz JQBGFNPPCVAPJI-QMMMGPOBSA-N 0 0 184.287 0.752 10 0 ACAERN 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/nfs/dbraw/zinc/51/81/49/352518149.db2.gz DKMMBOWCLPPJLW-YFKPBYRVSA-N 0 0 192.213 0.552 10 0 ACAERN N=NC(N)N[C@@H]1CCCC(F)(F)C1 575521658 352518151 /nfs/dbraw/zinc/51/81/51/352518151.db2.gz DKMMBOWCLPPJLW-RXMQYKEDSA-N 0 0 192.213 0.552 10 0 ACAERN C[C@]1(Cn2cc(N)nn2)CC1(F)F 575521569 352518157 /nfs/dbraw/zinc/51/81/57/352518157.db2.gz ZLULBETYXVMLRV-ZCFIWIBFSA-N 0 0 188.181 0.906 10 0 ACAERN CO[N-]C(=O)C1([NH3+])CC2(CCC2)C1 575521723 352518504 /nfs/dbraw/zinc/51/85/04/352518504.db2.gz HWVHEQNGBDXUJB-UHFFFAOYSA-N 0 0 184.239 0.326 10 0 ACAERN CNc1cc(N2CC(C)C2)ncn1 575521753 352518526 /nfs/dbraw/zinc/51/85/26/352518526.db2.gz IXTUTCUTZOOFER-UHFFFAOYSA-N 0 0 178.239 0.974 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CN(C)C(C)(C)C1 575521689 352518559 /nfs/dbraw/zinc/51/85/59/352518559.db2.gz GFOPGLBCIJYYDC-VIFPVBQESA-N 0 0 186.255 0.143 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CN(C)C(C)(C)C1 575521688 352518793 /nfs/dbraw/zinc/51/87/93/352518793.db2.gz GFOPGLBCIJYYDC-SECBINFHSA-N 0 0 186.255 0.143 10 0 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/nfs/dbraw/zinc/52/25/28/352522528.db2.gz INIDEMULFQAMKS-MRVPVSSYSA-N 0 0 184.239 0.437 10 0 ACAERN CN(C(N)N=N)[C@H]1CCC1(C)C 575522693 352522592 /nfs/dbraw/zinc/52/25/92/352522592.db2.gz IYTRGACBHOBXCN-LURJTMIESA-N 0 0 170.260 0.505 10 0 ACAERN CN(C(N)N=N)[C@@H]1CCC1(C)C 575522695 352522641 /nfs/dbraw/zinc/52/26/41/352522641.db2.gz IYTRGACBHOBXCN-ZCFIWIBFSA-N 0 0 170.260 0.505 10 0 ACAERN N#CN[C@H]1COC2(CCC2)C1 575522643 352522813 /nfs/dbraw/zinc/52/28/13/352522813.db2.gz ASPKBPIIWVHSHA-SSDOTTSWSA-N 0 0 152.197 0.769 10 0 ACAERN CCC1CN(C(N)=S)C1 575522668 352522818 /nfs/dbraw/zinc/52/28/18/352522818.db2.gz ICTMIFIVFJKXII-UHFFFAOYSA-N 0 0 144.243 0.572 10 0 ACAERN CC1CN(C(=O)N[C@H]2CCOC2)C1 575522686 352522900 /nfs/dbraw/zinc/52/29/00/352522900.db2.gz INIDEMULFQAMKS-QMMMGPOBSA-N 0 0 184.239 0.437 10 0 ACAERN C[C@@]1(CNC(=S)NN)CC1(F)F 575522687 352522918 /nfs/dbraw/zinc/52/29/18/352522918.db2.gz CASIKGLQCZIJDU-YFKPBYRVSA-N 0 0 195.238 0.370 10 0 ACAERN O=CNC[C@H]1C[C@@H]2C[C@@H]2C1 575522791 352523338 /nfs/dbraw/zinc/52/33/38/352523338.db2.gz VAUYDKPNLGKZFM-RNLVFQAGSA-N 0 0 139.198 0.779 10 0 ACAERN Cc1nnc(CC2(F)CNC2)s1 575522751 352523551 /nfs/dbraw/zinc/52/35/51/352523551.db2.gz GLUHTVGNGVVFIL-UHFFFAOYSA-N 0 0 187.243 0.701 10 0 ACAERN CC(=O)N1CC[C@](C)(C(N)=S)C1 575522907 352523961 /nfs/dbraw/zinc/52/39/61/352523961.db2.gz KSXRBGSTQTXWIP-QMMMGPOBSA-N 0 0 186.280 0.531 10 0 ACAERN CCNC(=S)N1CC(C)C1 575522995 352523963 /nfs/dbraw/zinc/52/39/63/352523963.db2.gz MCJGVVYSLWVFFH-UHFFFAOYSA-N 0 0 158.270 0.833 10 0 ACAERN C=Cc1c(N)cnn1C 575523094 352523972 /nfs/dbraw/zinc/52/39/72/352523972.db2.gz GFQUVHCWKKAZGO-UHFFFAOYSA-N 0 0 123.159 0.645 10 0 ACAERN Cn1nccc1-c1c(N)cnn1C 575523080 352524181 /nfs/dbraw/zinc/52/41/81/352524181.db2.gz FWEUQWWPROMQOT-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN CC(=O)N1CC[C@@](C)(C(N)=S)C1 575522898 352524189 /nfs/dbraw/zinc/52/41/89/352524189.db2.gz KSXRBGSTQTXWIP-MRVPVSSYSA-N 0 0 186.280 0.531 10 0 ACAERN CO[C@@]1(C)C[C@H]1N1CCC(=O)C1 575523241 352524762 /nfs/dbraw/zinc/52/47/62/352524762.db2.gz PLGXZACTBXAXMI-BDAKNGLRSA-N 0 0 169.224 0.439 10 0 ACAERN CCC1CN(C(=S)NC)C1 575523196 352524786 /nfs/dbraw/zinc/52/47/86/352524786.db2.gz ONGQKJLVAYIRSQ-UHFFFAOYSA-N 0 0 158.270 0.833 10 0 ACAERN C[C@]1(C(N)=S)CCN(C=O)C1 575523198 352524811 /nfs/dbraw/zinc/52/48/11/352524811.db2.gz ONTIHSRJYXCZAC-ZETCQYMHSA-N 0 0 172.253 0.141 10 0 ACAERN C[C@@]1(C(N)=S)CCN(C=O)C1 575523197 352524916 /nfs/dbraw/zinc/52/49/16/352524916.db2.gz ONTIHSRJYXCZAC-SSDOTTSWSA-N 0 0 172.253 0.141 10 0 ACAERN CO[C@]1(C)C[C@@H]1N1CCC(=O)C1 575523245 352525413 /nfs/dbraw/zinc/52/54/13/352525413.db2.gz PLGXZACTBXAXMI-DTWKUNHWSA-N 0 0 169.224 0.439 10 0 ACAERN C[C@]1(CNC(N)=S)CC1(F)F 575523280 352525464 /nfs/dbraw/zinc/52/54/64/352525464.db2.gz IPXBOICSMHKCBQ-RXMQYKEDSA-N 0 0 180.223 0.865 10 0 ACAERN CO[C@@]1(C)C[C@@H]1N1CCC(=O)C1 575523246 352525603 /nfs/dbraw/zinc/52/56/03/352525603.db2.gz PLGXZACTBXAXMI-IUCAKERBSA-N 0 0 169.224 0.439 10 0 ACAERN Cn1cc(-c2c(N)cnn2C)cn1 575523271 352525637 /nfs/dbraw/zinc/52/56/37/352525637.db2.gz IGFCLHWNVBPDIT-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN CNC(=O)NC[C@]1(C)CC1(F)F 575523301 352525619 /nfs/dbraw/zinc/52/56/19/352525619.db2.gz JDEHCUUWLOBOGN-LURJTMIESA-N 0 0 178.182 0.961 10 0 ACAERN CNC(=O)NC[C@@]1(C)CC1(F)F 575523302 352525673 /nfs/dbraw/zinc/52/56/73/352525673.db2.gz JDEHCUUWLOBOGN-ZCFIWIBFSA-N 0 0 178.182 0.961 10 0 ACAERN NC(=O)N[C@H]1COC2(CCC2)C1 575523283 352525777 /nfs/dbraw/zinc/52/57/77/352525777.db2.gz IQDTXBYXVRLUMA-ZCFIWIBFSA-N 0 0 170.212 0.366 10 0 ACAERN CO[C@]1(C)C[C@H]1N1CCC(=O)C1 575523247 352525708 /nfs/dbraw/zinc/52/57/08/352525708.db2.gz PLGXZACTBXAXMI-RKDXNWHRSA-N 0 0 169.224 0.439 10 0 ACAERN NC(=O)N[C@@H]1COC2(CCC2)C1 575523282 352525751 /nfs/dbraw/zinc/52/57/51/352525751.db2.gz IQDTXBYXVRLUMA-LURJTMIESA-N 0 0 170.212 0.366 10 0 ACAERN C[C@@]1(CNC(N)=S)CC1(F)F 575523281 352525762 /nfs/dbraw/zinc/52/57/62/352525762.db2.gz IPXBOICSMHKCBQ-YFKPBYRVSA-N 0 0 180.223 0.865 10 0 ACAERN CC1CN(C(=S)NC2CC2)C1 575523342 352525799 /nfs/dbraw/zinc/52/57/99/352525799.db2.gz PVCARXPSINAJHF-UHFFFAOYSA-N 0 0 170.281 0.975 10 0 ACAERN C[C@@]1(CNC=O)CC1(F)F 575523475 352526192 /nfs/dbraw/zinc/52/61/92/352526192.db2.gz LBMLYBNRTYVTTI-YFKPBYRVSA-N 0 0 149.140 0.778 10 0 ACAERN CNC(=S)N1CC(C)C1 575523451 352526294 /nfs/dbraw/zinc/52/62/94/352526294.db2.gz TZEDYLAPOWDZBZ-UHFFFAOYSA-N 0 0 144.243 0.442 10 0 ACAERN CCC1CN(C(N)=O)C1 575523384 352526423 /nfs/dbraw/zinc/52/64/23/352526423.db2.gz QUGFQGVVHPBUNU-UHFFFAOYSA-N 0 0 128.175 0.407 10 0 ACAERN C[C@]1(CNC=O)CC1(F)F 575523474 352526430 /nfs/dbraw/zinc/52/64/30/352526430.db2.gz LBMLYBNRTYVTTI-RXMQYKEDSA-N 0 0 149.140 0.778 10 0 ACAERN Cc1cn(C)nc1N1CCC(=O)C1 575523716 352526981 /nfs/dbraw/zinc/52/69/81/352526981.db2.gz WBVPHICZOMTIAV-UHFFFAOYSA-N 0 0 179.223 0.508 10 0 ACAERN CNC(=O)Nc1cnn(C)c1Cl 575523854 352527356 /nfs/dbraw/zinc/52/73/56/352527356.db2.gz XWUVLTZOXUIYNM-UHFFFAOYSA-N 0 0 188.618 0.825 10 0 ACAERN C[C@]1(CNC(N)N=N)CC1(F)F 575523803 352527666 /nfs/dbraw/zinc/52/76/66/352527666.db2.gz OTPCHBCEXQDKNQ-RXMQYKEDSA-N 0 0 178.186 0.019 10 0 ACAERN C[C@@]1(CNC(N)N=N)CC1(F)F 575523804 352527683 /nfs/dbraw/zinc/52/76/83/352527683.db2.gz OTPCHBCEXQDKNQ-YFKPBYRVSA-N 0 0 178.186 0.019 10 0 ACAERN C[C@]1(CNC(N)=O)CC1(F)F 575524047 352528285 /nfs/dbraw/zinc/52/82/85/352528285.db2.gz QFIOVWZCTYECPA-RXMQYKEDSA-N 0 0 164.155 0.700 10 0 ACAERN C[C@@]1(CNC(N)=O)CC1(F)F 575524048 352528502 /nfs/dbraw/zinc/52/85/02/352528502.db2.gz QFIOVWZCTYECPA-YFKPBYRVSA-N 0 0 164.155 0.700 10 0 ACAERN C[C@@H]1CN([S@](C)=O)C[C@@H](C)C1=O 575524148 352528874 /nfs/dbraw/zinc/52/88/74/352528874.db2.gz AVDILWGHKZNXKB-QHMRUWFYSA-N 0 0 189.280 0.437 10 0 ACAERN C[C@H]1CN([S@@](C)=O)C[C@@H](C)C1=O 575524145 352528976 /nfs/dbraw/zinc/52/89/76/352528976.db2.gz AVDILWGHKZNXKB-KEHGIVTQSA-N 0 0 189.280 0.437 10 0 ACAERN CNC(=S)N1C[C@H]2CC[C@H]2C1 575524139 352529006 /nfs/dbraw/zinc/52/90/06/352529006.db2.gz ASGQVAOUAMADQH-KNVOCYPGSA-N 0 0 170.281 0.833 10 0 ACAERN C[C@@H]1CN([S@@](C)=O)C[C@@H](C)C1=O 575524147 352529073 /nfs/dbraw/zinc/52/90/73/352529073.db2.gz AVDILWGHKZNXKB-NQYJQULFSA-N 0 0 189.280 0.437 10 0 ACAERN CNC(=S)N1C[C@@H]2CC[C@H]2C1 575524138 352529165 /nfs/dbraw/zinc/52/91/65/352529165.db2.gz ASGQVAOUAMADQH-BQBZGAKWSA-N 0 0 170.281 0.833 10 0 ACAERN C[C@H]1CN([S@](C)=O)C[C@@H](C)C1=O 575524146 352529291 /nfs/dbraw/zinc/52/92/91/352529291.db2.gz AVDILWGHKZNXKB-KJNMHVQDSA-N 0 0 189.280 0.437 10 0 ACAERN CNC(=S)N1C[C@H]2CC[C@@H]2C1 575524140 352529295 /nfs/dbraw/zinc/52/92/95/352529295.db2.gz ASGQVAOUAMADQH-RNFRBKRXSA-N 0 0 170.281 0.833 10 0 ACAERN Nc1cnc(N[C@@H]2CCNC2=O)s1 575524430 352529426 /nfs/dbraw/zinc/52/94/26/352529426.db2.gz KCTWBYVPHMSMTF-SCSAIBSYSA-N 0 0 198.251 0.026 10 0 ACAERN NC(=S)N[C@H]1COC2(CCC2)C1 575524286 352529452 /nfs/dbraw/zinc/52/94/52/352529452.db2.gz SJBHTMNSXJTIAN-ZCFIWIBFSA-N 0 0 186.280 0.531 10 0 ACAERN COc1cnc(C2(F)CNC2)cn1 575524359 352529585 /nfs/dbraw/zinc/52/95/85/352529585.db2.gz SZFUWHVCSNUWJF-UHFFFAOYSA-N 0 0 183.186 0.253 10 0 ACAERN O=C1NCC[C@H]1Cc1cnccn1 575524284 352529592 /nfs/dbraw/zinc/52/95/92/352529592.db2.gz BPYQRXIOLPPPFE-ZETCQYMHSA-N 0 0 177.207 0.155 10 0 ACAERN NC(=S)N[C@@H]1COC2(CCC2)C1 575524281 352529676 /nfs/dbraw/zinc/52/96/76/352529676.db2.gz SJBHTMNSXJTIAN-LURJTMIESA-N 0 0 186.280 0.531 10 0 ACAERN Nc1cnc(N[C@H]2CCNC2=O)s1 575524429 352529727 /nfs/dbraw/zinc/52/97/27/352529727.db2.gz KCTWBYVPHMSMTF-BYPYZUCNSA-N 0 0 198.251 0.026 10 0 ACAERN Cc1cnc(CC(N)=S)cn1 575524424 352529854 /nfs/dbraw/zinc/52/98/54/352529854.db2.gz JWHPEYMISQGHTJ-UHFFFAOYSA-N 0 0 167.237 0.614 10 0 ACAERN O=C1NCC[C@@H]1Cc1cnccn1 575524283 352529892 /nfs/dbraw/zinc/52/98/92/352529892.db2.gz BPYQRXIOLPPPFE-SSDOTTSWSA-N 0 0 177.207 0.155 10 0 ACAERN Cc1cc(CC(N)=S)nn1C 575524533 352530278 /nfs/dbraw/zinc/53/02/78/352530278.db2.gz CYFIWCIFBKOITF-UHFFFAOYSA-N 0 0 169.253 0.557 10 0 ACAERN NC(=S)N1C[C@H]2CC[C@H]2C1 575524494 352530369 /nfs/dbraw/zinc/53/03/69/352530369.db2.gz CNJSBRSACQHBAC-OLQVQODUSA-N 0 0 156.254 0.572 10 0 ACAERN NC(=S)N1C[C@@H]2CC[C@H]2C1 575524497 352530389 /nfs/dbraw/zinc/53/03/89/352530389.db2.gz CNJSBRSACQHBAC-WDSKDSINSA-N 0 0 156.254 0.572 10 0 ACAERN O=CNC1(C2CC2)CC1 575524537 352530443 /nfs/dbraw/zinc/53/04/43/352530443.db2.gz DCBRWLIXQBXEDS-UHFFFAOYSA-N 0 0 125.171 0.675 10 0 ACAERN [NH2+]=C(CN1C[C@H]2CC[C@@H]2C1)NO 575524558 352530476 /nfs/dbraw/zinc/53/04/76/352530476.db2.gz DRADZTLBSHKZGK-RNFRBKRXSA-N 0 0 169.228 0.284 10 0 ACAERN NC(=S)N1C[C@H]2CC[C@@H]2C1 575524496 352530552 /nfs/dbraw/zinc/53/05/52/352530552.db2.gz CNJSBRSACQHBAC-PHDIDXHHSA-N 0 0 156.254 0.572 10 0 ACAERN C[C@H](C(=[NH2+])NO)N1C[C@@H]2CC[C@H]2C1 575524562 352530562 /nfs/dbraw/zinc/53/05/62/352530562.db2.gz DVFUWDJDNJSZAW-CSMHCCOUSA-N 0 0 183.255 0.673 10 0 ACAERN [NH2+]=C(CN1C[C@@H]2CC[C@H]2C1)NO 575524556 352530657 /nfs/dbraw/zinc/53/06/57/352530657.db2.gz DRADZTLBSHKZGK-BQBZGAKWSA-N 0 0 169.228 0.284 10 0 ACAERN CCNC(=O)c1csc(NN)n1 575524506 352530673 /nfs/dbraw/zinc/53/06/73/352530673.db2.gz CSSYMYOTAGVDCY-UHFFFAOYSA-N 0 0 186.240 0.178 10 0 ACAERN C[C@H](C(=[NH2+])NO)N1C[C@H]2CC[C@@H]2C1 575524561 352530676 /nfs/dbraw/zinc/53/06/76/352530676.db2.gz DVFUWDJDNJSZAW-BWZBUEFSSA-N 0 0 183.255 0.673 10 0 ACAERN Cn1ccnc1-c1c(N)cnn1C 575524466 352530721 /nfs/dbraw/zinc/53/07/21/352530721.db2.gz VGYBCDVRZRYPBU-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN CC(=O)N1C[C@H](C)C(=O)[C@@H](C)C1 575524586 352531043 /nfs/dbraw/zinc/53/10/43/352531043.db2.gz FOHYJLOISHGHAP-BQBZGAKWSA-N 0 0 169.224 0.690 10 0 ACAERN O=C([O-])/C=C/[NH+]1C[C@@H]2CC[C@H]2C1 575524599 352531150 /nfs/dbraw/zinc/53/11/50/352531150.db2.gz FTIHJSTWSCXZFL-HENSLRDNSA-N 0 0 167.208 0.927 10 0 ACAERN CC(=O)N1C[C@H](C)C(=O)[C@H](C)C1 575524587 352531219 /nfs/dbraw/zinc/53/12/19/352531219.db2.gz FOHYJLOISHGHAP-KNVOCYPGSA-N 0 0 169.224 0.690 10 0 ACAERN CC(=O)N1C[C@@H](C)C(=O)[C@H](C)C1 575524588 352531435 /nfs/dbraw/zinc/53/14/35/352531435.db2.gz FOHYJLOISHGHAP-RNFRBKRXSA-N 0 0 169.224 0.690 10 0 ACAERN O=C([O-])/C=C/[NH+]1C[C@H]2CC[C@@H]2C1 575524598 352531504 /nfs/dbraw/zinc/53/15/04/352531504.db2.gz FTIHJSTWSCXZFL-ATXJSMISSA-N 0 0 167.208 0.927 10 0 ACAERN CNC(=O)N1C[C@@H](C)C(O)[C@H](C)C1 575524876 352531867 /nfs/dbraw/zinc/53/18/67/352531867.db2.gz GPCFYKINIZKRHR-RNFRBKRXSA-N 0 0 186.255 0.275 10 0 ACAERN O=CN[C@H]1COC2(CCC2)C1 575524849 352531888 /nfs/dbraw/zinc/53/18/88/352531888.db2.gz VVUABMUOCPJNLQ-SSDOTTSWSA-N 0 0 155.197 0.444 10 0 ACAERN CNC(=O)N1C[C@H](C)[C@@H](O)[C@H](C)C1 575524875 352531895 /nfs/dbraw/zinc/53/18/95/352531895.db2.gz GPCFYKINIZKRHR-JIGDXULJSA-N 0 0 186.255 0.275 10 0 ACAERN O=CN[C@@H]1COC2(CCC2)C1 575524853 352531943 /nfs/dbraw/zinc/53/19/43/352531943.db2.gz VVUABMUOCPJNLQ-ZETCQYMHSA-N 0 0 155.197 0.444 10 0 ACAERN C[C@]1(CN2CNCC2=O)CC1(F)F 575524918 352531948 /nfs/dbraw/zinc/53/19/48/352531948.db2.gz WODTVXPVPHJCND-SSDOTTSWSA-N 0 0 190.193 0.421 10 0 ACAERN O=C([O-])/C=C/[N@H+]1C[C@H]2CC[C@H]2C1 575524795 352532048 /nfs/dbraw/zinc/53/20/48/352532048.db2.gz FTIHJSTWSCXZFL-ZKMUWOAOSA-N 0 0 167.208 0.927 10 0 ACAERN CNC(=O)N1C[C@H](C)C(O)[C@@H](C)C1 575524872 352532106 /nfs/dbraw/zinc/53/21/06/352532106.db2.gz GPCFYKINIZKRHR-BQBZGAKWSA-N 0 0 186.255 0.275 10 0 ACAERN C[C@@]1(CN2CNCC2=O)CC1(F)F 575524921 352532336 /nfs/dbraw/zinc/53/23/36/352532336.db2.gz WODTVXPVPHJCND-ZETCQYMHSA-N 0 0 190.193 0.421 10 0 ACAERN NCc1nc([C@H]2CC23CC3)no1 575525084 352532518 /nfs/dbraw/zinc/53/25/18/352532518.db2.gz BOFXKFZWCXEBBH-RXMQYKEDSA-N 0 0 165.196 0.796 10 0 ACAERN CC(=O)N[C@H]1COC2(CCC2)C1 575525052 352532634 /nfs/dbraw/zinc/53/26/34/352532634.db2.gz XOSGSKRDSFTZLY-MRVPVSSYSA-N 0 0 169.224 0.834 10 0 ACAERN Cn1ccc(-c2c(N)cnn2C)n1 575524986 352532643 /nfs/dbraw/zinc/53/26/43/352532643.db2.gz WXYXABCIMAMZGZ-UHFFFAOYSA-N 0 0 177.211 0.403 10 0 ACAERN CC(=O)N[C@@H]1COC2(CCC2)C1 575525056 352532891 /nfs/dbraw/zinc/53/28/91/352532891.db2.gz XOSGSKRDSFTZLY-QMMMGPOBSA-N 0 0 169.224 0.834 10 0 ACAERN Cc1ccc(CCNC=O)o1 575524969 352532921 /nfs/dbraw/zinc/53/29/21/352532921.db2.gz UZYKHJYSMLGCLR-UHFFFAOYSA-N 0 0 153.181 0.877 10 0 ACAERN NCc1nc([C@@H]2CC23CC3)no1 575525085 352532995 /nfs/dbraw/zinc/53/29/95/352532995.db2.gz BOFXKFZWCXEBBH-YFKPBYRVSA-N 0 0 165.196 0.796 10 0 ACAERN NNC(=S)NC1CC2(CCC2)C1 575525149 352533360 /nfs/dbraw/zinc/53/33/60/352533360.db2.gz BEZOLSDYUREUCE-UHFFFAOYSA-N 0 0 185.296 0.657 10 0 ACAERN Cc1c[nH]c(=S)n1[C@@H]1CCNC1=O 575525140 352533432 /nfs/dbraw/zinc/53/34/32/352533432.db2.gz AUKQUHYEZZCUON-ZCFIWIBFSA-N 0 0 197.263 0.541 10 0 ACAERN Cc1c[nH]c(=S)n1[C@H]1CCNC1=O 575525138 352533512 /nfs/dbraw/zinc/53/35/12/352533512.db2.gz AUKQUHYEZZCUON-LURJTMIESA-N 0 0 197.263 0.541 10 0 ACAERN Cc1csc(N[C@H]2CCNC2=O)n1 575525186 352533521 /nfs/dbraw/zinc/53/35/21/352533521.db2.gz CFUNDKWMNWIJPH-LURJTMIESA-N 0 0 197.263 0.752 10 0 ACAERN O=C1CNC(=O)N1C1(C2CC2)CC1 575525198 352533547 /nfs/dbraw/zinc/53/35/47/352533547.db2.gz CIOZUCWDAMNFAR-UHFFFAOYSA-N 0 0 180.207 0.481 10 0 ACAERN O=CNCC1(C(F)F)CC1 575525141 352533566 /nfs/dbraw/zinc/53/35/66/352533566.db2.gz BAGMPVAUKVDOKE-UHFFFAOYSA-N 0 0 149.140 0.778 10 0 ACAERN CNC(=O)N[C@H]1COC2(CCC2)C1 575525295 352533624 /nfs/dbraw/zinc/53/36/24/352533624.db2.gz ZANHAGRDWPVAQI-SSDOTTSWSA-N 0 0 184.239 0.627 10 0 ACAERN Cc1csc(N[C@@H]2CCNC2=O)n1 575525187 352533736 /nfs/dbraw/zinc/53/37/36/352533736.db2.gz CFUNDKWMNWIJPH-ZCFIWIBFSA-N 0 0 197.263 0.752 10 0 ACAERN C[C@H]1C[NH+](CC(=O)[O-])C[C@H](C)C1=O 575525351 352534436 /nfs/dbraw/zinc/53/44/36/352534436.db2.gz IVRPXXYKYQIWQU-BQBZGAKWSA-N 0 0 185.223 0.228 10 0 ACAERN NNC(=S)NC1(C2CC2)CC1 575525400 352534295 /nfs/dbraw/zinc/53/42/95/352534295.db2.gz CYYXNJIBDLQUCC-UHFFFAOYSA-N 0 0 171.269 0.267 10 0 ACAERN Cn1ncc(N)c1-c1cnccn1 575525325 352534324 /nfs/dbraw/zinc/53/43/24/352534324.db2.gz ZMPFIEPSCPRRNQ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CNC(=O)N[C@@H]1COC2(CCC2)C1 575525301 352534413 /nfs/dbraw/zinc/53/44/13/352534413.db2.gz ZANHAGRDWPVAQI-ZETCQYMHSA-N 0 0 184.239 0.627 10 0 ACAERN N[C@@H](c1ncon1)[C@@H]1CCCCO1 575525315 352534493 /nfs/dbraw/zinc/53/44/93/352534493.db2.gz ZJUXIBYIXALEAD-NKWVEPMBSA-N 0 0 183.211 0.639 10 0 ACAERN N[C@@H](c1ncon1)[C@H]1CCCCO1 575525317 352534513 /nfs/dbraw/zinc/53/45/13/352534513.db2.gz ZJUXIBYIXALEAD-RNFRBKRXSA-N 0 0 183.211 0.639 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1C[C@H]2CC[C@@H]2C1 575525387 352534605 /nfs/dbraw/zinc/53/46/05/352534605.db2.gz JTTIYDPXENPWJT-BWZBUEFSSA-N 0 0 169.224 0.801 10 0 ACAERN N[C@H](c1ncon1)[C@H]1CCCCO1 575525318 352534701 /nfs/dbraw/zinc/53/47/01/352534701.db2.gz ZJUXIBYIXALEAD-RQJHMYQMSA-N 0 0 183.211 0.639 10 0 ACAERN C[C@H]1C[N@H+](CC(=O)[O-])C[C@@H](C)C1=O 575525352 352534848 /nfs/dbraw/zinc/53/48/48/352534848.db2.gz IVRPXXYKYQIWQU-KNVOCYPGSA-N 0 0 185.223 0.228 10 0 ACAERN N[C@H](c1ncon1)[C@@H]1CCCCO1 575525312 352534870 /nfs/dbraw/zinc/53/48/70/352534870.db2.gz ZJUXIBYIXALEAD-BQBZGAKWSA-N 0 0 183.211 0.639 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1C[C@@H]2CC[C@H]2C1 575525388 352534882 /nfs/dbraw/zinc/53/48/82/352534882.db2.gz JTTIYDPXENPWJT-CSMHCCOUSA-N 0 0 169.224 0.801 10 0 ACAERN [NH2+]=C(NO)NC1CC2(CCC2)C1 575525442 352535166 /nfs/dbraw/zinc/53/51/66/352535166.db2.gz FMIBGNJCALNKQE-UHFFFAOYSA-N 0 0 169.228 0.822 10 0 ACAERN Nc1cc(N[C@H]2CCNC2=O)sn1 575525432 352535259 /nfs/dbraw/zinc/53/52/59/352535259.db2.gz FFNASDLSAPOIEM-BYPYZUCNSA-N 0 0 198.251 0.026 10 0 ACAERN CC(=O)[C@@H]1CN(C)C[C@@H](C)O1 575525536 352535305 /nfs/dbraw/zinc/53/53/05/352535305.db2.gz KTRWGSDWZIRUDC-SVRRBLITSA-N 0 0 157.213 0.295 10 0 ACAERN CC(=O)[C@H]1CN(C)C[C@H](C)O1 575525535 352535315 /nfs/dbraw/zinc/53/53/15/352535315.db2.gz KTRWGSDWZIRUDC-POYBYMJQSA-N 0 0 157.213 0.295 10 0 ACAERN CC(=O)[C@H]1CN(C)C[C@@H](C)O1 575525534 352535415 /nfs/dbraw/zinc/53/54/15/352535415.db2.gz KTRWGSDWZIRUDC-HTRCEHHLSA-N 0 0 157.213 0.295 10 0 ACAERN O=C1CC(=O)N(C2(C3CC3)CC2)C1 575525462 352535447 /nfs/dbraw/zinc/53/54/47/352535447.db2.gz GBGFYHQJBBQDBD-UHFFFAOYSA-N 0 0 179.219 0.730 10 0 ACAERN CC(=O)[C@@H]1CN(C)C[C@H](C)O1 575525537 352535538 /nfs/dbraw/zinc/53/55/38/352535538.db2.gz KTRWGSDWZIRUDC-XPUUQOCRSA-N 0 0 157.213 0.295 10 0 ACAERN Nc1cc(N[C@@H]2CCNC2=O)sn1 575525433 352535545 /nfs/dbraw/zinc/53/55/45/352535545.db2.gz FFNASDLSAPOIEM-SCSAIBSYSA-N 0 0 198.251 0.026 10 0 ACAERN C[C@H]1CN(CCO)C[C@H](C)C1=O 575525613 352536107 /nfs/dbraw/zinc/53/61/07/352536107.db2.gz LYLJYJJONQFYPI-YUMQZZPRSA-N 0 0 171.240 0.136 10 0 ACAERN NC(=S)NC1(C2CC2)CC1 575525629 352536119 /nfs/dbraw/zinc/53/61/19/352536119.db2.gz HUMVTPFUTLILKH-UHFFFAOYSA-N 0 0 156.254 0.762 10 0 ACAERN NC(=O)N1C[C@@H]2CC[C@H]2C1 575525573 352536122 /nfs/dbraw/zinc/53/61/22/352536122.db2.gz LODQHSJIHFEBND-WDSKDSINSA-N 0 0 140.186 0.407 10 0 ACAERN NC(=O)N1C[C@H]2CC[C@@H]2C1 575525572 352536128 /nfs/dbraw/zinc/53/61/28/352536128.db2.gz LODQHSJIHFEBND-PHDIDXHHSA-N 0 0 140.186 0.407 10 0 ACAERN C[C@@H]1CN(CCO)C[C@@H](C)C1=O 575525610 352536135 /nfs/dbraw/zinc/53/61/35/352536135.db2.gz LYLJYJJONQFYPI-HTQZYQBOSA-N 0 0 171.240 0.136 10 0 ACAERN C[C@H]1CN(CCO)C[C@@H](C)C1=O 575525612 352536182 /nfs/dbraw/zinc/53/61/82/352536182.db2.gz LYLJYJJONQFYPI-OCAPTIKFSA-N 0 0 171.240 0.136 10 0 ACAERN N=NC(N)NC1(C2CCC2)CC1 575525704 352536209 /nfs/dbraw/zinc/53/62/09/352536209.db2.gz JKKHIDOTMPXOFD-UHFFFAOYSA-N 0 0 168.244 0.307 10 0 ACAERN O=C1CCN(C2(C3CC3)CC2)C1=O 575525807 352536839 /nfs/dbraw/zinc/53/68/39/352536839.db2.gz LASBFFHPUUDXPF-UHFFFAOYSA-N 0 0 179.219 0.730 10 0 ACAERN CNC(=O)N1C[C@@H]2CC[C@H]2C1 575526023 352537756 /nfs/dbraw/zinc/53/77/56/352537756.db2.gz OSPHJXSYZUJHHZ-BQBZGAKWSA-N 0 0 154.213 0.668 10 0 ACAERN C[C@@H]1CN(C(N)=O)C[C@@H](C)C1O 575526043 352537801 /nfs/dbraw/zinc/53/78/01/352537801.db2.gz PERXXCRGERSGEP-PHDIDXHHSA-N 0 0 172.228 0.014 10 0 ACAERN C[C@H]1CN(C(N)=O)C[C@H](C)C1O 575526044 352537804 /nfs/dbraw/zinc/53/78/04/352537804.db2.gz PERXXCRGERSGEP-WDSKDSINSA-N 0 0 172.228 0.014 10 0 ACAERN CNC(=O)N1C[C@H]2CC[C@H]2C1 575526024 352538044 /nfs/dbraw/zinc/53/80/44/352538044.db2.gz OSPHJXSYZUJHHZ-KNVOCYPGSA-N 0 0 154.213 0.668 10 0 ACAERN C[C@H](NC(N)N=N)c1cscn1 575525968 352538056 /nfs/dbraw/zinc/53/80/56/352538056.db2.gz MUWHGVNMQAYNAM-BYPYZUCNSA-N 0 0 185.256 0.192 10 0 ACAERN CNC(=O)N1C[C@H]2CC[C@@H]2C1 575526025 352538062 /nfs/dbraw/zinc/53/80/62/352538062.db2.gz OSPHJXSYZUJHHZ-RNFRBKRXSA-N 0 0 154.213 0.668 10 0 ACAERN C[C@H]1CN(C(N)=O)C[C@@H](C)[C@@H]1O 575526045 352538091 /nfs/dbraw/zinc/53/80/91/352538091.db2.gz PERXXCRGERSGEP-ZMONIFLSSA-N 0 0 172.228 0.014 10 0 ACAERN C[C@@H](NC(N)N=N)c1cscn1 575525969 352538126 /nfs/dbraw/zinc/53/81/26/352538126.db2.gz MUWHGVNMQAYNAM-SCSAIBSYSA-N 0 0 185.256 0.192 10 0 ACAERN CNC(=O)N1C[C@H](C)C(=O)[C@H](C)C1 575526070 352538396 /nfs/dbraw/zinc/53/83/96/352538396.db2.gz PUVAWUJXQVHFNM-KNVOCYPGSA-N 0 0 184.239 0.483 10 0 ACAERN C[C@@H](NC(N)=O)c1cscn1 575526202 352538507 /nfs/dbraw/zinc/53/85/07/352538507.db2.gz QSDKVWOHOXYORZ-SCSAIBSYSA-N 0 0 171.225 0.872 10 0 ACAERN C[C@H](NC(N)=O)c1cscn1 575526201 352538571 /nfs/dbraw/zinc/53/85/71/352538571.db2.gz QSDKVWOHOXYORZ-BYPYZUCNSA-N 0 0 171.225 0.872 10 0 ACAERN O=C1NCC[C@H]1Nc1ccccn1 575526126 352538593 /nfs/dbraw/zinc/53/85/93/352538593.db2.gz OXLXJLLXVSURDC-SSDOTTSWSA-N 0 0 177.207 0.382 10 0 ACAERN NNC(=S)NC1(C2CCC2)CC1 575526189 352538857 /nfs/dbraw/zinc/53/88/57/352538857.db2.gz QFJAPRBAMSVAMT-UHFFFAOYSA-N 0 0 185.296 0.657 10 0 ACAERN O=C1NCCN1C1(C2CC2)CC1 575526208 352538870 /nfs/dbraw/zinc/53/88/70/352538870.db2.gz QTLUHXRHIRNWDB-UHFFFAOYSA-N 0 0 166.224 0.954 10 0 ACAERN O=C1NCC[C@@H]1Nc1ccccn1 575526128 352538945 /nfs/dbraw/zinc/53/89/45/352538945.db2.gz OXLXJLLXVSURDC-ZETCQYMHSA-N 0 0 177.207 0.382 10 0 ACAERN CNC(=O)N1C[C@H](C)C(=O)[C@@H](C)C1 575526069 352538965 /nfs/dbraw/zinc/53/89/65/352538965.db2.gz PUVAWUJXQVHFNM-BQBZGAKWSA-N 0 0 184.239 0.483 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352540342 /nfs/dbraw/zinc/54/03/42/352540342.db2.gz WNTPDPOTHQKAMP-KNVOCYPGSA-N 0 0 155.197 0.413 10 0 ACAERN O=C([O-])C[NH+]1C[C@@H]2CC[C@H]2C1 575526610 352540447 /nfs/dbraw/zinc/54/04/47/352540447.db2.gz WNTPDPOTHQKAMP-BQBZGAKWSA-N 0 0 155.197 0.413 10 0 ACAERN C[C@@H]1CN(C(N)=O)C[C@@H](C)C1=O 575526682 352540725 /nfs/dbraw/zinc/54/07/25/352540725.db2.gz XTLLIBMRNRMPQN-PHDIDXHHSA-N 0 0 170.212 0.222 10 0 ACAERN NNc1nc(C(=O)NC2CC2)cs1 575526629 352540734 /nfs/dbraw/zinc/54/07/34/352540734.db2.gz XBLYFRFYSPMOAJ-UHFFFAOYSA-N 0 0 198.251 0.321 10 0 ACAERN CC(C)C(=O)[C@@H]1CN(C)C[C@@H](C)O1 575526742 352540760 /nfs/dbraw/zinc/54/07/60/352540760.db2.gz YHJGIDOEEDYDRM-BDAKNGLRSA-N 0 0 185.267 0.931 10 0 ACAERN C[C@H]1CN(C(N)=O)C[C@@H](C)C1=O 575526670 352540838 /nfs/dbraw/zinc/54/08/38/352540838.db2.gz XTLLIBMRNRMPQN-OLQVQODUSA-N 0 0 170.212 0.222 10 0 ACAERN CC(C)C(=O)[C@H]1CN(C)C[C@H](C)O1 575526743 352540849 /nfs/dbraw/zinc/54/08/49/352540849.db2.gz YHJGIDOEEDYDRM-DTWKUNHWSA-N 0 0 185.267 0.931 10 0 ACAERN O=C1NCC[C@@H]1Nc1nccs1 575526677 352541036 /nfs/dbraw/zinc/54/10/36/352541036.db2.gz WCWZAMHNSAAGQW-YFKPBYRVSA-N 0 0 183.236 0.444 10 0 ACAERN C[C@H]1CN(C(N)=O)C[C@H](C)C1=O 575526683 352541053 /nfs/dbraw/zinc/54/10/53/352541053.db2.gz XTLLIBMRNRMPQN-WDSKDSINSA-N 0 0 170.212 0.222 10 0 ACAERN CC(C)C(=O)[C@@H]1CN(C)C[C@H](C)O1 575526744 352541066 /nfs/dbraw/zinc/54/10/66/352541066.db2.gz YHJGIDOEEDYDRM-IUCAKERBSA-N 0 0 185.267 0.931 10 0 ACAERN CC(C)C(=O)[C@H]1CN(C)C[C@@H](C)O1 575526745 352541144 /nfs/dbraw/zinc/54/11/44/352541144.db2.gz YHJGIDOEEDYDRM-RKDXNWHRSA-N 0 0 185.267 0.931 10 0 ACAERN O=C1NCC[C@H]1Nc1nccs1 575526676 352541176 /nfs/dbraw/zinc/54/11/76/352541176.db2.gz WCWZAMHNSAAGQW-RXMQYKEDSA-N 0 0 183.236 0.444 10 0 ACAERN COC(=O)N1C[C@H](C)C(=O)[C@H](C)C1 575526870 352541456 /nfs/dbraw/zinc/54/14/56/352541456.db2.gz ZYSSYDHBCDNLBI-KNVOCYPGSA-N 0 0 185.223 0.910 10 0 ACAERN CC(=O)CN1C[C@H](C)C(=O)[C@H](C)C1 575526807 352541692 /nfs/dbraw/zinc/54/16/92/352541692.db2.gz ZDUJFKLASCVMIJ-OCAPTIKFSA-N 0 0 183.251 0.732 10 0 ACAERN COC(=O)N1C[C@@H](C)C(=O)[C@H](C)C1 575526872 352541723 /nfs/dbraw/zinc/54/17/23/352541723.db2.gz ZYSSYDHBCDNLBI-RNFRBKRXSA-N 0 0 185.223 0.910 10 0 ACAERN CC(=O)CN1C[C@H](C)C(=O)[C@@H](C)C1 575526809 352541894 /nfs/dbraw/zinc/54/18/94/352541894.db2.gz ZDUJFKLASCVMIJ-YUMQZZPRSA-N 0 0 183.251 0.732 10 0 ACAERN CC(=O)CN1C[C@@H](C)C(=O)[C@H](C)C1 575526806 352541930 /nfs/dbraw/zinc/54/19/30/352541930.db2.gz ZDUJFKLASCVMIJ-HTQZYQBOSA-N 0 0 183.251 0.732 10 0 ACAERN COC(=O)N1C[C@H](C)C(=O)[C@@H](C)C1 575526868 352541933 /nfs/dbraw/zinc/54/19/33/352541933.db2.gz ZYSSYDHBCDNLBI-BQBZGAKWSA-N 0 0 185.223 0.910 10 0 ACAERN C[C@@]1(C(N)=S)CCN(C(N)=O)C1 575527078 352542182 /nfs/dbraw/zinc/54/21/82/352542182.db2.gz CNAPAHOOBYUBNL-SSDOTTSWSA-N 0 0 187.268 0.063 10 0 ACAERN C[C@]1(C(N)=S)CCN(C(N)=O)C1 575527079 352542351 /nfs/dbraw/zinc/54/23/51/352542351.db2.gz CNAPAHOOBYUBNL-ZETCQYMHSA-N 0 0 187.268 0.063 10 0 ACAERN CNC(=S)N[C@@H]1C[C@@]1(C)OC 575527239 352542846 /nfs/dbraw/zinc/54/28/46/352542846.db2.gz FPGURCHGBCJAKJ-IYSWYEEDSA-N 0 0 174.269 0.258 10 0 ACAERN CNC(=S)N[C@H]1C[C@]1(C)OC 575527238 352542853 /nfs/dbraw/zinc/54/28/53/352542853.db2.gz FPGURCHGBCJAKJ-FSPLSTOPSA-N 0 0 174.269 0.258 10 0 ACAERN CNC(=S)N[C@H]1C[C@@]1(C)OC 575527237 352543011 /nfs/dbraw/zinc/54/30/11/352543011.db2.gz FPGURCHGBCJAKJ-CAHLUQPWSA-N 0 0 174.269 0.258 10 0 ACAERN CO[C@@]1(C)C[C@H]1N1CCNC1=O 575527786 352544618 /nfs/dbraw/zinc/54/46/18/352544618.db2.gz LFLAERXBCKXECW-SVRRBLITSA-N 0 0 170.212 0.189 10 0 ACAERN CO[C@]1(C)C[C@H]1N1CCNC1=O 575527781 352544620 /nfs/dbraw/zinc/54/46/20/352544620.db2.gz LFLAERXBCKXECW-HTRCEHHLSA-N 0 0 170.212 0.189 10 0 ACAERN CO[C@@]1(C)C[C@@H]1N1CCNC1=O 575527787 352544684 /nfs/dbraw/zinc/54/46/84/352544684.db2.gz LFLAERXBCKXECW-XPUUQOCRSA-N 0 0 170.212 0.189 10 0 ACAERN CO[C@]1(C)C[C@@H]1N1CCNC1=O 575527783 352544753 /nfs/dbraw/zinc/54/47/53/352544753.db2.gz 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352560903 /nfs/dbraw/zinc/56/09/03/352560903.db2.gz IHKZVZUEGNTPQQ-RCOVLWMOSA-N 0 0 179.223 0.970 10 0 ACAERN NCc1nnc([C@@]23CCC[C@@H]2C3)o1 575531317 352561029 /nfs/dbraw/zinc/56/10/29/352561029.db2.gz IHKZVZUEGNTPQQ-HZGVNTEJSA-N 0 0 179.223 0.970 10 0 ACAERN Cc1nn(C)cc1[C@@H]1COCC1=O 575531496 352561374 /nfs/dbraw/zinc/56/13/74/352561374.db2.gz PGZSQVODTWHHLC-QMMMGPOBSA-N 0 0 180.207 0.411 10 0 ACAERN Cc1ncc([C@H]2COCC2=O)n1C 575531493 352561386 /nfs/dbraw/zinc/56/13/86/352561386.db2.gz PFBJZYNMFJAOHP-SSDOTTSWSA-N 0 0 180.207 0.411 10 0 ACAERN O=C1COC[C@H]1Cc1nccs1 575531492 352561414 /nfs/dbraw/zinc/56/14/14/352561414.db2.gz PCBQTRJCMYDYSC-ZCFIWIBFSA-N 0 0 183.232 0.901 10 0 ACAERN O=C1COC[C@@H]1Cc1nccs1 575531491 352561425 /nfs/dbraw/zinc/56/14/25/352561425.db2.gz PCBQTRJCMYDYSC-LURJTMIESA-N 0 0 183.232 0.901 10 0 ACAERN Cc1ncc([C@@H]2COCC2=O)n1C 575531494 352561498 /nfs/dbraw/zinc/56/14/98/352561498.db2.gz PFBJZYNMFJAOHP-ZETCQYMHSA-N 0 0 180.207 0.411 10 0 ACAERN O=C1COC[C@@H]1Cc1cnsn1 575531486 352561524 /nfs/dbraw/zinc/56/15/24/352561524.db2.gz OWIPNBMYDKJXJJ-YFKPBYRVSA-N 0 0 184.220 0.296 10 0 ACAERN O=C1COC[C@H]1Cc1cnsn1 575531485 352561590 /nfs/dbraw/zinc/56/15/90/352561590.db2.gz OWIPNBMYDKJXJJ-RXMQYKEDSA-N 0 0 184.220 0.296 10 0 ACAERN Cc1nn(C)cc1[C@H]1COCC1=O 575531495 352561627 /nfs/dbraw/zinc/56/16/27/352561627.db2.gz PGZSQVODTWHHLC-MRVPVSSYSA-N 0 0 180.207 0.411 10 0 ACAERN NC(N=O)NC1(C(F)F)CC1 575531723 352562550 /nfs/dbraw/zinc/56/25/50/352562550.db2.gz RVFUDBXCPCZSQX-UHFFFAOYSA-N 0 0 165.143 0.287 10 0 ACAERN Nc1[nH]c(=O)oc1[C@H]1CCCCO1 575531838 352562999 /nfs/dbraw/zinc/56/29/99/352562999.db2.gz QQEYKPJERRLXLW-PHDIDXHHSA-N 0 0 184.195 0.641 10 0 ACAERN Nc1[nH]c(=O)oc1[C@@H]1CCCCO1 575531840 352563006 /nfs/dbraw/zinc/56/30/06/352563006.db2.gz QQEYKPJERRLXLW-WDSKDSINSA-N 0 0 184.195 0.641 10 0 ACAERN Nc1[nH]c(=O)oc1[C@@H]1CCCCO1 575531837 352563087 /nfs/dbraw/zinc/56/30/87/352563087.db2.gz QQEYKPJERRLXLW-NTSWFWBYSA-N 0 0 184.195 0.641 10 0 ACAERN Nc1[nH]c(=O)oc1[C@H]1CCCCO1 575531839 352563271 /nfs/dbraw/zinc/56/32/71/352563271.db2.gz QQEYKPJERRLXLW-RITPCOANSA-N 0 0 184.195 0.641 10 0 ACAERN O=C1COC[C@@H]1c1cccnc1 575531939 352563517 /nfs/dbraw/zinc/56/35/17/352563517.db2.gz SEGJTHMQKODXIC-MRVPVSSYSA-N 0 0 163.176 0.765 10 0 ACAERN O=C1COC[C@H]1c1cccnc1 575531944 352563700 /nfs/dbraw/zinc/56/37/00/352563700.db2.gz SEGJTHMQKODXIC-QMMMGPOBSA-N 0 0 163.176 0.765 10 0 ACAERN O=CN[C@]12CCC[C@H]1C2 575532011 352564062 /nfs/dbraw/zinc/56/40/62/352564062.db2.gz LYDDZWBYDZGVKO-BQBZGAKWSA-N 0 0 125.171 0.675 10 0 ACAERN O=CN[C@@]12CCC[C@@H]1C2 575532019 352564311 /nfs/dbraw/zinc/56/43/11/352564311.db2.gz LYDDZWBYDZGVKO-RNFRBKRXSA-N 0 0 125.171 0.675 10 0 ACAERN O=C1CNCCN1C1(C(F)F)CC1 575532204 352564714 /nfs/dbraw/zinc/56/47/14/352564714.db2.gz VGYROSCOJNKTDP-UHFFFAOYSA-N 0 0 190.193 0.216 10 0 ACAERN NC1=[NH+]C[C@H]([C@H]2CCCCO2)O1 575532224 352565161 /nfs/dbraw/zinc/56/51/61/352565161.db2.gz UMMJULKORAGQRP-RNFRBKRXSA-N 0 0 170.212 0.479 10 0 ACAERN NC1=[NH+]C[C@@H]([C@@H]2CCCCO2)O1 575532220 352565387 /nfs/dbraw/zinc/56/53/87/352565387.db2.gz UMMJULKORAGQRP-BQBZGAKWSA-N 0 0 170.212 0.479 10 0 ACAERN NC1=[NH+]C[C@H]([C@@H]2CCCCO2)O1 575532222 352565428 /nfs/dbraw/zinc/56/54/28/352565428.db2.gz UMMJULKORAGQRP-NKWVEPMBSA-N 0 0 170.212 0.479 10 0 ACAERN CCOC[C@@H]1COCC1=O 575532391 352565746 /nfs/dbraw/zinc/56/57/46/352565746.db2.gz YRFCTVAYTPWMSY-ZCFIWIBFSA-N 0 0 144.170 0.238 10 0 ACAERN CCn1nccc1[C@@H]1COCC1=O 575532402 352565761 /nfs/dbraw/zinc/56/57/61/352565761.db2.gz YXNQNAQMOWFDGJ-ZETCQYMHSA-N 0 0 180.207 0.586 10 0 ACAERN O=C1COC[C@@H]1c1cncs1 575532380 352565779 /nfs/dbraw/zinc/56/57/79/352565779.db2.gz YIMSNSMSUVBXLC-YFKPBYRVSA-N 0 0 169.205 0.826 10 0 ACAERN CCn1nccc1[C@H]1COCC1=O 575532400 352565819 /nfs/dbraw/zinc/56/58/19/352565819.db2.gz YXNQNAQMOWFDGJ-SSDOTTSWSA-N 0 0 180.207 0.586 10 0 ACAERN CCOC[C@H]1COCC1=O 575532389 352565835 /nfs/dbraw/zinc/56/58/35/352565835.db2.gz YRFCTVAYTPWMSY-LURJTMIESA-N 0 0 144.170 0.238 10 0 ACAERN Cc1cnn(C)c1[C@@H]1COCC1=O 575532393 352565861 /nfs/dbraw/zinc/56/58/61/352565861.db2.gz YURIRGUZYXVIHX-SSDOTTSWSA-N 0 0 180.207 0.411 10 0 ACAERN O=C1COC[C@H]1c1cncs1 575532378 352565864 /nfs/dbraw/zinc/56/58/64/352565864.db2.gz YIMSNSMSUVBXLC-RXMQYKEDSA-N 0 0 169.205 0.826 10 0 ACAERN Cn1nccc1[C@H]1COCC1=O 575532341 352565868 /nfs/dbraw/zinc/56/58/68/352565868.db2.gz XPRHXPYQKMPUOR-ZCFIWIBFSA-N 0 0 166.180 0.103 10 0 ACAERN Cn1nccc1[C@@H]1COCC1=O 575532340 352565877 /nfs/dbraw/zinc/56/58/77/352565877.db2.gz XPRHXPYQKMPUOR-LURJTMIESA-N 0 0 166.180 0.103 10 0 ACAERN Cc1cnn(C)c1[C@H]1COCC1=O 575532396 352565936 /nfs/dbraw/zinc/56/59/36/352565936.db2.gz YURIRGUZYXVIHX-ZETCQYMHSA-N 0 0 180.207 0.411 10 0 ACAERN N=NC(N)NCc1ccc(Cl)o1 575532497 352566153 /nfs/dbraw/zinc/56/61/53/352566153.db2.gz VXKJEPKSFODJET-UHFFFAOYSA-N 0 0 188.618 0.421 10 0 ACAERN C[C@]1(C[C@@H]2CCOC2)CC(=O)N1 575532465 352566214 /nfs/dbraw/zinc/56/62/14/352566214.db2.gz ONDNKWVZEIQBKD-CBAPKCEASA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@]1(C[C@@H]2CCOC2)CC(=O)N1 575532466 352566269 /nfs/dbraw/zinc/56/62/69/352566269.db2.gz ONDNKWVZEIQBKD-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN NC(=O)NC(=O)[C@@]12CCCC[C@@H]1C2 575532468 352566274 /nfs/dbraw/zinc/56/62/74/352566274.db2.gz OOYYUCQKFUJWHN-HZGVNTEJSA-N 0 0 182.223 0.762 10 0 ACAERN NC(=O)NC(=O)[C@]12CCCC[C@H]1C2 575532471 352566280 /nfs/dbraw/zinc/56/62/80/352566280.db2.gz OOYYUCQKFUJWHN-RCOVLWMOSA-N 0 0 182.223 0.762 10 0 ACAERN C[C@@]1(C[C@H]2CCOC2)CC(=O)N1 575532467 352566395 /nfs/dbraw/zinc/56/63/95/352566395.db2.gz ONDNKWVZEIQBKD-VXNVDRBHSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@]1(C[C@H]2CCOC2)CC(=O)N1 575532464 352566499 /nfs/dbraw/zinc/56/64/99/352566499.db2.gz ONDNKWVZEIQBKD-APPZFPTMSA-N 0 0 169.224 0.692 10 0 ACAERN O=C1COC[C@@H]1Cc1ccns1 575532659 352566879 /nfs/dbraw/zinc/56/68/79/352566879.db2.gz ZYAWSCVJGXBPKO-LURJTMIESA-N 0 0 183.232 0.901 10 0 ACAERN CCn1cnc([C@@H]2COCC2=O)c1 575532584 352566896 /nfs/dbraw/zinc/56/68/96/352566896.db2.gz ZFDNGFDTDNIKKK-ZETCQYMHSA-N 0 0 180.207 0.586 10 0 ACAERN CCn1cnc([C@H]2COCC2=O)c1 575532582 352566987 /nfs/dbraw/zinc/56/69/87/352566987.db2.gz ZFDNGFDTDNIKKK-SSDOTTSWSA-N 0 0 180.207 0.586 10 0 ACAERN NNC(=S)NC1(C(F)F)CC1 575532706 352567488 /nfs/dbraw/zinc/56/74/88/352567488.db2.gz XGWVIPIHFHQBRA-UHFFFAOYSA-N 0 0 181.211 0.122 10 0 ACAERN O=C1COC[C@H]1Cc1ccns1 575532661 352567444 /nfs/dbraw/zinc/56/74/44/352567444.db2.gz ZYAWSCVJGXBPKO-ZCFIWIBFSA-N 0 0 183.232 0.901 10 0 ACAERN Cn1cncc1-c1cncc(N)n1 575532724 352567469 /nfs/dbraw/zinc/56/74/69/352567469.db2.gz AEZXJNQVRSDYND-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN NC(=S)NC1(C(F)F)CC1 575532715 352567578 /nfs/dbraw/zinc/56/75/78/352567578.db2.gz XONNMBAJPYOYAA-UHFFFAOYSA-N 0 0 166.196 0.617 10 0 ACAERN NC1=N[C@@H]([C@H]2CCCCO2)CO1 575532874 352567968 /nfs/dbraw/zinc/56/79/68/352567968.db2.gz YMQRHLLDDCVXGW-RNFRBKRXSA-N 0 0 170.212 0.479 10 0 ACAERN NC1=N[C@H]([C@H]2CCCCO2)CO1 575532871 352568042 /nfs/dbraw/zinc/56/80/42/352568042.db2.gz YMQRHLLDDCVXGW-NKWVEPMBSA-N 0 0 170.212 0.479 10 0 ACAERN NC1=N[C@@H]([C@@H]2CCCCO2)CO1 575532877 352568266 /nfs/dbraw/zinc/56/82/66/352568266.db2.gz YMQRHLLDDCVXGW-RQJHMYQMSA-N 0 0 170.212 0.479 10 0 ACAERN NC1=N[C@H]([C@@H]2CCCCO2)CO1 575532868 352568307 /nfs/dbraw/zinc/56/83/07/352568307.db2.gz YMQRHLLDDCVXGW-BQBZGAKWSA-N 0 0 170.212 0.479 10 0 ACAERN CO[C@H]1C[C@@H]1c1cc(N)n(C)n1 575532979 352568604 /nfs/dbraw/zinc/56/86/04/352568604.db2.gz PYPSGYQFXBJBGY-VDTYLAMSSA-N 0 0 167.212 0.505 10 0 ACAERN CO[C@@H]1C[C@H]1c1cc(N)n(C)n1 575532964 352568674 /nfs/dbraw/zinc/56/86/74/352568674.db2.gz PYPSGYQFXBJBGY-CAHLUQPWSA-N 0 0 167.212 0.505 10 0 ACAERN CO[C@H]1C[C@H]1c1cc(N)n(C)n1 575532973 352568778 /nfs/dbraw/zinc/56/87/78/352568778.db2.gz PYPSGYQFXBJBGY-FSPLSTOPSA-N 0 0 167.212 0.505 10 0 ACAERN CO[C@@H]1C[C@@H]1c1cc(N)n(C)n1 575532975 352568808 /nfs/dbraw/zinc/56/88/08/352568808.db2.gz PYPSGYQFXBJBGY-IYSWYEEDSA-N 0 0 167.212 0.505 10 0 ACAERN NC(=O)NC(=O)[C@]12CCC[C@H]1C2 575533060 352569182 /nfs/dbraw/zinc/56/91/82/352569182.db2.gz QKVIHIQIIQXVRC-XNCJUZBTSA-N 0 0 168.196 0.372 10 0 ACAERN O=C([O-])C[NH2+][C@]12CCC[C@H]1C2 575533076 352569224 /nfs/dbraw/zinc/56/92/24/352569224.db2.gz QNIGLFWOELAIOB-XPUUQOCRSA-N 0 0 155.197 0.603 10 0 ACAERN NC(=O)NC(=O)[C@@]12CCC[C@@H]1C2 575533059 352569269 /nfs/dbraw/zinc/56/92/69/352569269.db2.gz QKVIHIQIIQXVRC-SVGQVSJJSA-N 0 0 168.196 0.372 10 0 ACAERN O=C([O-])C[NH2+][C@@]12CCC[C@@H]1C2 575533068 352569279 /nfs/dbraw/zinc/56/92/79/352569279.db2.gz QNIGLFWOELAIOB-HTRCEHHLSA-N 0 0 155.197 0.603 10 0 ACAERN CO[C@]1(C)C[C@@H]1NC#N 575533092 352569305 /nfs/dbraw/zinc/56/93/05/352569305.db2.gz CZIACJBPHQXVMZ-NTSWFWBYSA-N 0 0 126.159 0.234 10 0 ACAERN C[NH+](C)[C@@H]1CC=C(C(=O)[O-])C1 575533138 352569715 /nfs/dbraw/zinc/56/97/15/352569715.db2.gz FFUVFJNRVXPVNL-SSDOTTSWSA-N 0 0 155.197 0.721 10 0 ACAERN CO[C@@]1(C)C[C@@H]1NC#N 575533094 352569837 /nfs/dbraw/zinc/56/98/37/352569837.db2.gz CZIACJBPHQXVMZ-WDSKDSINSA-N 0 0 126.159 0.234 10 0 ACAERN C[NH+](C)[C@H]1CC=C(C(=O)[O-])C1 575533139 352569842 /nfs/dbraw/zinc/56/98/42/352569842.db2.gz FFUVFJNRVXPVNL-ZETCQYMHSA-N 0 0 155.197 0.721 10 0 ACAERN CO[C@]1(C)C[C@H]1NC#N 575533093 352569931 /nfs/dbraw/zinc/56/99/31/352569931.db2.gz CZIACJBPHQXVMZ-PHDIDXHHSA-N 0 0 126.159 0.234 10 0 ACAERN Cc1nc(S[C@@H]2CC[C@@H]2O)n[nH]1 575533339 352570353 /nfs/dbraw/zinc/57/03/53/352570353.db2.gz FUYIPZNTGSFIPG-NTSWFWBYSA-N 0 0 185.252 0.729 10 0 ACAERN O[C@H](C[C@@H]1CO1)[C@H]1CC12CC2 575533259 352570517 /nfs/dbraw/zinc/57/05/17/352570517.db2.gz BDFRAXPDQKYFIJ-BWZBUEFSSA-N 0 0 154.209 0.936 10 0 ACAERN FC1(F)CCN(c2nn[nH]n2)C1 575533308 352570350 /nfs/dbraw/zinc/57/03/50/352570350.db2.gz DHPOSAUUIDYRDO-UHFFFAOYSA-N 0 0 175.142 0.045 10 0 ACAERN O[C@H](C[C@H]1CO1)[C@@H]1CC12CC2 575533253 352570363 /nfs/dbraw/zinc/57/03/63/352570363.db2.gz BDFRAXPDQKYFIJ-BIIVOSGPSA-N 0 0 154.209 0.936 10 0 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ACAERN C[C@H]1CC[C@]([NH3+])(c2nnn[n-]2)CS1 575534661 352576175 /nfs/dbraw/zinc/57/61/75/352576175.db2.gz LKEZNEZWHFCLTM-CAHLUQPWSA-N 0 0 199.283 0.269 10 0 ACAERN C[C@@H]1CC[C@H](NC(N)=O)CS1 575534686 352576203 /nfs/dbraw/zinc/57/62/03/352576203.db2.gz MAIJZNMRASDDPH-RITPCOANSA-N 0 0 174.269 0.939 10 0 ACAERN C[C@@H]1CC[C@@H](NC(N)=O)CS1 575534685 352576228 /nfs/dbraw/zinc/57/62/28/352576228.db2.gz MAIJZNMRASDDPH-PHDIDXHHSA-N 0 0 174.269 0.939 10 0 ACAERN O=C([O-])[C@@]1(F)C[NH2+]C[C@H]1C1CCC1 575534793 352576525 /nfs/dbraw/zinc/57/65/25/352576525.db2.gz NIOGHQTZHXYVQV-IONNQARKSA-N 0 0 187.214 0.799 10 0 ACAERN O=C([O-])[C@@]1(F)C[NH2+]C[C@@H]1C1CCC1 575534795 352576760 /nfs/dbraw/zinc/57/67/60/352576760.db2.gz NIOGHQTZHXYVQV-VXNVDRBHSA-N 0 0 187.214 0.799 10 0 ACAERN O=C([O-])[C@]1(F)C[NH2+]C[C@@H]1C1CCC1 575534789 352576805 /nfs/dbraw/zinc/57/68/05/352576805.db2.gz NIOGHQTZHXYVQV-APPZFPTMSA-N 0 0 187.214 0.799 10 0 ACAERN O=C([O-])[C@]1(F)C[NH2+]C[C@H]1C1CCC1 575534791 352576809 /nfs/dbraw/zinc/57/68/09/352576809.db2.gz NIOGHQTZHXYVQV-CBAPKCEASA-N 0 0 187.214 0.799 10 0 ACAERN C[C@H]1C[C@H](NC=O)C[C@@H](C)O1 575534944 352577158 /nfs/dbraw/zinc/57/71/58/352577158.db2.gz VANIYVGFBXTKLJ-RNLVFQAGSA-N 0 0 157.213 0.688 10 0 ACAERN CC[C@@]1(C)C[NH2+]C[C@]1(F)C(=O)[O-] 575535010 352577192 /nfs/dbraw/zinc/57/71/92/352577192.db2.gz NVFOWEXNISSCAM-YUMQZZPRSA-N 0 0 175.203 0.799 10 0 ACAERN CC[C@]1(C)C[NH2+]C[C@]1(F)C(=O)[O-] 575535008 352577196 /nfs/dbraw/zinc/57/71/96/352577196.db2.gz NVFOWEXNISSCAM-SFYZADRCSA-N 0 0 175.203 0.799 10 0 ACAERN C[C@@H]1CC(NC=O)C[C@@H](C)O1 575534943 352577201 /nfs/dbraw/zinc/57/72/01/352577201.db2.gz VANIYVGFBXTKLJ-RNFRBKRXSA-N 0 0 157.213 0.688 10 0 ACAERN C[C@H]1CC(NC=O)C[C@H](C)O1 575534942 352577228 /nfs/dbraw/zinc/57/72/28/352577228.db2.gz VANIYVGFBXTKLJ-BQBZGAKWSA-N 0 0 157.213 0.688 10 0 ACAERN Cn1[nH]c([C@@]23CCC[C@@H]2C3)nc1=N 575534959 352577257 /nfs/dbraw/zinc/57/72/57/352577257.db2.gz ZAJBZPXWPDQJCG-HZGVNTEJSA-N 0 0 178.239 0.669 10 0 ACAERN CC[C@]1(C)C[NH2+]C[C@@]1(F)C(=O)[O-] 575535003 352577335 /nfs/dbraw/zinc/57/73/35/352577335.db2.gz NVFOWEXNISSCAM-HTQZYQBOSA-N 0 0 175.203 0.799 10 0 ACAERN C[C@@]1(C[C@@H]2CCOC2)CNC(=O)C1 575534999 352577342 /nfs/dbraw/zinc/57/73/42/352577342.db2.gz ZTUGOMXVLLLCSE-WPRPVWTQSA-N 0 0 183.251 0.939 10 0 ACAERN C[C@]1(C[C@H]2CCOC2)CNC(=O)C1 575534993 352577347 /nfs/dbraw/zinc/57/73/47/352577347.db2.gz ZTUGOMXVLLLCSE-PSASIEDQSA-N 0 0 183.251 0.939 10 0 ACAERN C[C@]1(C[C@@H]2CCOC2)CNC(=O)C1 575534997 352577359 /nfs/dbraw/zinc/57/73/59/352577359.db2.gz ZTUGOMXVLLLCSE-WCBMZHEXSA-N 0 0 183.251 0.939 10 0 ACAERN COC(=O)[C@@]1(N)CC[C@@H](C)SC1 575535029 352577361 /nfs/dbraw/zinc/57/73/61/352577361.db2.gz ODPCSEIXELRTNK-HTRCEHHLSA-N 0 0 189.280 0.772 10 0 ACAERN C[C@@]1(C[C@H]2CCOC2)CNC(=O)C1 575534995 352577370 /nfs/dbraw/zinc/57/73/70/352577370.db2.gz ZTUGOMXVLLLCSE-SCZZXKLOSA-N 0 0 183.251 0.939 10 0 ACAERN Cn1[nH]c([C@]23CCC[C@H]2C3)nc1=N 575534962 352577376 /nfs/dbraw/zinc/57/73/76/352577376.db2.gz ZAJBZPXWPDQJCG-RCOVLWMOSA-N 0 0 178.239 0.669 10 0 ACAERN CC[C@@]1(C)C[NH2+]C[C@@]1(F)C(=O)[O-] 575535006 352577389 /nfs/dbraw/zinc/57/73/89/352577389.db2.gz NVFOWEXNISSCAM-JGVFFNPUSA-N 0 0 175.203 0.799 10 0 ACAERN COC(=O)[C@@]1(N)CC[C@H](C)SC1 575535031 352577876 /nfs/dbraw/zinc/57/78/76/352577876.db2.gz ODPCSEIXELRTNK-POYBYMJQSA-N 0 0 189.280 0.772 10 0 ACAERN CN(C(N)N=N)[C@@H]1CCCSC1 575535080 352577924 /nfs/dbraw/zinc/57/79/24/352577924.db2.gz QUZKBVBRMPFCJE-ZCFIWIBFSA-N 0 0 188.300 0.212 10 0 ACAERN CN(C(N)N=N)[C@H]1CCCSC1 575535079 352577931 /nfs/dbraw/zinc/57/79/31/352577931.db2.gz QUZKBVBRMPFCJE-LURJTMIESA-N 0 0 188.300 0.212 10 0 ACAERN C[C@@]1(C2CC2)C[NH2+]C[C@@]1(F)C(=O)[O-] 575535046 352577953 /nfs/dbraw/zinc/57/79/53/352577953.db2.gz OXNODTAQWWLSGP-DTWKUNHWSA-N 0 0 187.214 0.799 10 0 ACAERN COC(=O)[C@]1(N)CC[C@H](C)SC1 575535033 352577964 /nfs/dbraw/zinc/57/79/64/352577964.db2.gz ODPCSEIXELRTNK-XPUUQOCRSA-N 0 0 189.280 0.772 10 0 ACAERN O[C@H](C[C@H]1CO1)C1CC1 575535051 352577990 /nfs/dbraw/zinc/57/79/90/352577990.db2.gz PKJVMPJTSKTICR-NKWVEPMBSA-N 0 0 128.171 0.546 10 0 ACAERN O[C@H](C[C@@H]1CO1)C1CC1 575535052 352578011 /nfs/dbraw/zinc/57/80/11/352578011.db2.gz PKJVMPJTSKTICR-RNFRBKRXSA-N 0 0 128.171 0.546 10 0 ACAERN C[C@]1(C2CC2)C[NH2+]C[C@]1(F)C(=O)[O-] 575535045 352578023 /nfs/dbraw/zinc/57/80/23/352578023.db2.gz OXNODTAQWWLSGP-BDAKNGLRSA-N 0 0 187.214 0.799 10 0 ACAERN C[C@@]1(C2CC2)C[NH2+]C[C@]1(F)C(=O)[O-] 575535047 352578067 /nfs/dbraw/zinc/57/80/67/352578067.db2.gz OXNODTAQWWLSGP-IUCAKERBSA-N 0 0 187.214 0.799 10 0 ACAERN COC(=O)[C@]1(N)CC[C@@H](C)SC1 575535032 352578073 /nfs/dbraw/zinc/57/80/73/352578073.db2.gz ODPCSEIXELRTNK-SVRRBLITSA-N 0 0 189.280 0.772 10 0 ACAERN O[C@@H](C[C@H]1CO1)C1CC1 575535050 352578081 /nfs/dbraw/zinc/57/80/81/352578081.db2.gz PKJVMPJTSKTICR-BQBZGAKWSA-N 0 0 128.171 0.546 10 0 ACAERN C[C@]1(C2CC2)C[NH2+]C[C@@]1(F)C(=O)[O-] 575535048 352578084 /nfs/dbraw/zinc/57/80/84/352578084.db2.gz OXNODTAQWWLSGP-RKDXNWHRSA-N 0 0 187.214 0.799 10 0 ACAERN CC(=O)N(C)C1(C(N)=S)CC1 575535140 352578087 /nfs/dbraw/zinc/57/80/87/352578087.db2.gz VTXDDQUVTIIRNO-UHFFFAOYSA-N 0 0 172.253 0.283 10 0 ACAERN O[C@@H](C[C@@H]1CO1)C1CC1 575535053 352578123 /nfs/dbraw/zinc/57/81/23/352578123.db2.gz PKJVMPJTSKTICR-RQJHMYQMSA-N 0 0 128.171 0.546 10 0 ACAERN C[C@@H]1CC[C@@](O)(C(N)=O)CS1 575535190 352578402 /nfs/dbraw/zinc/57/84/02/352578402.db2.gz CEGMVKCXONGZIW-VDTYLAMSSA-N 0 0 175.253 0.118 10 0 ACAERN C[C@H]1CC[C@](O)(C(N)=O)CS1 575535181 352578463 /nfs/dbraw/zinc/57/84/63/352578463.db2.gz CEGMVKCXONGZIW-CAHLUQPWSA-N 0 0 175.253 0.118 10 0 ACAERN C[C@H]1CC[C@@](O)(C(N)=O)CS1 575535187 352578505 /nfs/dbraw/zinc/57/85/05/352578505.db2.gz CEGMVKCXONGZIW-FSPLSTOPSA-N 0 0 175.253 0.118 10 0 ACAERN C[C@@H]1CC[C@](O)(C(N)=O)CS1 575535189 352578513 /nfs/dbraw/zinc/57/85/13/352578513.db2.gz CEGMVKCXONGZIW-IYSWYEEDSA-N 0 0 175.253 0.118 10 0 ACAERN 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/nfs/dbraw/zinc/57/98/66/352579866.db2.gz VWGBQCDNFNDVOH-POYBYMJQSA-N 0 0 189.280 0.945 10 0 ACAERN CC[C@H](C)C[C@H]1CC(=O)NN1 575552418 352645292 /nfs/dbraw/zinc/64/52/92/352645292.db2.gz MASATRQBEHBKDG-BQBZGAKWSA-N 0 0 156.229 0.816 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](C)SC1 575535482 352579974 /nfs/dbraw/zinc/57/99/74/352579974.db2.gz VWGBQCDNFNDVOH-SVRRBLITSA-N 0 0 189.280 0.945 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](C)SC1 575535484 352579996 /nfs/dbraw/zinc/57/99/96/352579996.db2.gz VWGBQCDNFNDVOH-XPUUQOCRSA-N 0 0 189.280 0.945 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](C)SC1 575535478 352580018 /nfs/dbraw/zinc/58/00/18/352580018.db2.gz VWGBQCDNFNDVOH-HTRCEHHLSA-N 0 0 189.280 0.945 10 0 ACAERN C[C@@H]1CC[C@]2(CS1)NC(=O)N=C2N 575535631 352580380 /nfs/dbraw/zinc/58/03/80/352580380.db2.gz YPGHBTYIAIXRNF-SVGQVSJJSA-N 0 0 199.279 0.931 10 0 ACAERN CC1CC(O)(C[C@H]2CO2)C1 575535605 352580484 /nfs/dbraw/zinc/58/04/84/352580484.db2.gz XXJJBLBOHQPCGY-WTIBDHCWSA-N 0 0 142.198 0.936 10 0 ACAERN O=C([O-])[C@@]1(F)C[NH2+]CC12CCCC2 575535595 352580553 /nfs/dbraw/zinc/58/05/53/352580553.db2.gz XTOLWWOQINCXPV-VIFPVBQESA-N 0 0 187.214 0.943 10 0 ACAERN C[C@H]1CC[C@]2(CS1)NC(=O)N=C2N 575535634 352580651 /nfs/dbraw/zinc/58/06/51/352580651.db2.gz YPGHBTYIAIXRNF-YLWLKBPMSA-N 0 0 199.279 0.931 10 0 ACAERN CC1CC(O)(C[C@@H]2CO2)C1 575535608 352580678 /nfs/dbraw/zinc/58/06/78/352580678.db2.gz XXJJBLBOHQPCGY-ZUEIMRROSA-N 0 0 142.198 0.936 10 0 ACAERN C[C@H]1CC[C@@]2(CS1)NC(=O)N=C2N 575535632 352580734 /nfs/dbraw/zinc/58/07/34/352580734.db2.gz YPGHBTYIAIXRNF-XNCJUZBTSA-N 0 0 199.279 0.931 10 0 ACAERN C[C@@H]1CC[C@@]2(CS1)NC(=O)N=C2N 575535633 352580800 /nfs/dbraw/zinc/58/08/00/352580800.db2.gz YPGHBTYIAIXRNF-XRGYYRRGSA-N 0 0 199.279 0.931 10 0 ACAERN OCc1nc([C@H]2CC23CC3)n[nH]1 575535911 352581185 /nfs/dbraw/zinc/58/11/85/352581185.db2.gz DXVTXQYWJAXWBA-RXMQYKEDSA-N 0 0 165.196 0.565 10 0 ACAERN C[C@H](CF)n1c(=O)[nH][nH]c1=S 575535960 352581228 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/nfs/dbraw/zinc/58/97/00/352589700.db2.gz HAJKIQJSUGMOCE-DBRKOABJSA-N 0 0 187.264 0.758 10 0 ACAERN O=C1CC(=O)[C@H]([C@H]2CC23CC3)N1 575537271 352589720 /nfs/dbraw/zinc/58/97/20/352589720.db2.gz DNWJLHLHYORQKH-XRGYYRRGSA-N 0 0 165.192 0.244 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 575537346 352589751 /nfs/dbraw/zinc/58/97/51/352589751.db2.gz HAJKIQJSUGMOCE-UCROKIRRSA-N 0 0 187.264 0.758 10 0 ACAERN CNC(=S)N1CC[C@@H](F)C1 575537325 352589774 /nfs/dbraw/zinc/58/97/74/352589774.db2.gz GSUBVQOCHYIAAU-RXMQYKEDSA-N 0 0 162.233 0.535 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 575537343 352589784 /nfs/dbraw/zinc/58/97/84/352589784.db2.gz HAJKIQJSUGMOCE-JRTVQGFMSA-N 0 0 187.264 0.758 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[NH2+]C[C@]1(F)C(=O)[O-] 575537304 352589811 /nfs/dbraw/zinc/58/98/11/352589811.db2.gz DWPNMKQHEFFZJO-JVZYCSMKSA-N 0 0 187.214 0.655 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 575537279 352589816 /nfs/dbraw/zinc/58/98/16/352589816.db2.gz DQFRIOYJKVYKRE-ULAWRXDQSA-N 0 0 169.224 0.563 10 0 ACAERN C[C@@H]1COC[C@@H]1c1cnc(CN)o1 575537505 352590156 /nfs/dbraw/zinc/59/01/56/352590156.db2.gz GALHZMRDZVYMPN-RQJHMYQMSA-N 0 0 182.223 0.883 10 0 ACAERN Nc1cnc(N2CC[C@@H]3C[C@@H]32)nc1 575537510 352590162 /nfs/dbraw/zinc/59/01/62/352590162.db2.gz GCOKZNCLFMVSEG-SVRRBLITSA-N 0 0 176.223 0.657 10 0 ACAERN [NH3+][C@H](C[C@H]1CC12CC2)C(=O)[O-] 575537397 352590252 /nfs/dbraw/zinc/59/02/52/352590252.db2.gz HWAYRSZZGZCZLK-NTSWFWBYSA-N 0 0 155.197 0.589 10 0 ACAERN [NH3+][C@@H](C[C@@H]1CC12CC2)C(=O)[O-] 575537399 352590296 /nfs/dbraw/zinc/59/02/96/352590296.db2.gz HWAYRSZZGZCZLK-RITPCOANSA-N 0 0 155.197 0.589 10 0 ACAERN Nc1cnc(N2CC[C@H]3C[C@H]32)nc1 575537509 352590299 /nfs/dbraw/zinc/59/02/99/352590299.db2.gz GCOKZNCLFMVSEG-POYBYMJQSA-N 0 0 176.223 0.657 10 0 ACAERN C[C@H]1COC[C@H]1c1cnc(CN)o1 575537503 352590350 /nfs/dbraw/zinc/59/03/50/352590350.db2.gz GALHZMRDZVYMPN-NKWVEPMBSA-N 0 0 182.223 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/nfs/dbraw/zinc/59/09/16/352590916.db2.gz HBZQURXCOGIONR-WDSKDSINSA-N 0 0 199.279 0.747 10 0 ACAERN CN1CCC[C@@H]1c1nc(C=O)c[nH]1 575537605 352591005 /nfs/dbraw/zinc/59/10/05/352591005.db2.gz JXSSAWTUOYZVCB-MRVPVSSYSA-N 0 0 179.223 0.989 10 0 ACAERN CN1CCC[C@H]1c1nc(C=O)c[nH]1 575537606 352591059 /nfs/dbraw/zinc/59/10/59/352591059.db2.gz JXSSAWTUOYZVCB-QMMMGPOBSA-N 0 0 179.223 0.989 10 0 ACAERN CC1(N2CC(=O)CC2=O)CC=CC1 575537607 352591091 /nfs/dbraw/zinc/59/10/91/352591091.db2.gz JYQICJGPGQBFOD-UHFFFAOYSA-N 0 0 179.219 0.897 10 0 ACAERN C[C@@H]1COC[C@H]1c1nnc(CN)s1 575537584 352591133 /nfs/dbraw/zinc/59/11/33/352591133.db2.gz HBZQURXCOGIONR-PHDIDXHHSA-N 0 0 199.279 0.747 10 0 ACAERN C[C@H]1COC[C@H]1c1nnc(CN)s1 575537581 352591192 /nfs/dbraw/zinc/59/11/92/352591192.db2.gz HBZQURXCOGIONR-NTSWFWBYSA-N 0 0 199.279 0.747 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])[C@H]1CC12CC2 575537776 352591575 /nfs/dbraw/zinc/59/15/75/352591575.db2.gz KYTIHEFVNJTFBB-PHDIDXHHSA-N 0 0 155.197 0.589 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])[C@@H]1CC12CC2 575537774 352591605 /nfs/dbraw/zinc/59/16/05/352591605.db2.gz KYTIHEFVNJTFBB-NTSWFWBYSA-N 0 0 155.197 0.589 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@@H]1[C@H]1CC12CC2 575537667 352591611 /nfs/dbraw/zinc/59/16/11/352591611.db2.gz HTUSARBNBYUQJU-BWZBUEFSSA-N 0 0 181.235 0.849 10 0 ACAERN O=C([C@@H]1CSCN1)N1CC[C@@H]2C[C@@H]21 575537779 352591718 /nfs/dbraw/zinc/59/17/18/352591718.db2.gz ISUNLQLSJVSKMQ-CSMHCCOUSA-N 0 0 198.291 0.270 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])[C@H]1CC12CC2 575537777 352591736 /nfs/dbraw/zinc/59/17/36/352591736.db2.gz KYTIHEFVNJTFBB-RITPCOANSA-N 0 0 155.197 0.589 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@@H]1[C@@H]1CC12CC2 575537668 352591762 /nfs/dbraw/zinc/59/17/62/352591762.db2.gz HTUSARBNBYUQJU-GJMOJQLCSA-N 0 0 181.235 0.849 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@H]1[C@@H]1CC12CC2 575537666 352591776 /nfs/dbraw/zinc/59/17/76/352591776.db2.gz HTUSARBNBYUQJU-BIIVOSGPSA-N 0 0 181.235 0.849 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@H]1[C@H]1CC12CC2 575537669 352591787 /nfs/dbraw/zinc/59/17/87/352591787.db2.gz HTUSARBNBYUQJU-XLPZGREQSA-N 0 0 181.235 0.849 10 0 ACAERN O=C([C@@H]1CSCN1)N1CC[C@H]2C[C@H]21 575537775 352591872 /nfs/dbraw/zinc/59/18/72/352591872.db2.gz ISUNLQLSJVSKMQ-BIIVOSGPSA-N 0 0 198.291 0.270 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])[C@@H]1CC12CC2 575537778 352591878 /nfs/dbraw/zinc/59/18/78/352591878.db2.gz KYTIHEFVNJTFBB-WDSKDSINSA-N 0 0 155.197 0.589 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H]1NC(=O)CC1=O 575537915 352592178 /nfs/dbraw/zinc/59/21/78/352592178.db2.gz JCUQSWVRMWVTFS-LRMHIPNDSA-N 0 0 153.181 0.100 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1NC(=O)CC1=O 575537913 352592196 /nfs/dbraw/zinc/59/21/96/352592196.db2.gz JCUQSWVRMWVTFS-FOHZUACHSA-N 0 0 153.181 0.100 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1NC(=O)CC1=O 575537914 352592256 /nfs/dbraw/zinc/59/22/56/352592256.db2.gz JCUQSWVRMWVTFS-GLDDHUGJSA-N 0 0 153.181 0.100 10 0 ACAERN C[C@@H]1C[C@H]1[C@H]1NC(=O)CC1=O 575537916 352592258 /nfs/dbraw/zinc/59/22/58/352592258.db2.gz JCUQSWVRMWVTFS-OKMMGKLZSA-N 0 0 153.181 0.100 10 0 ACAERN Cc1noc([C@@H]2CNCC2(F)F)n1 575537889 352592398 /nfs/dbraw/zinc/59/23/98/352592398.db2.gz MZIVMTJXMQVGGD-YFKPBYRVSA-N 0 0 189.165 0.700 10 0 ACAERN Cc1noc([C@H]2CNCC2(F)F)n1 575537888 352592416 /nfs/dbraw/zinc/59/24/16/352592416.db2.gz MZIVMTJXMQVGGD-RXMQYKEDSA-N 0 0 189.165 0.700 10 0 ACAERN CC[N@@H+]1CCOC[C@@H](C(=O)[O-])C1 575538041 352592910 /nfs/dbraw/zinc/59/29/10/352592910.db2.gz NODZSVCUDMBHPY-ZETCQYMHSA-N 0 0 173.212 0.039 10 0 ACAERN Nc1cncnc1N1CC[C@@H]2C[C@@H]21 575537983 352592935 /nfs/dbraw/zinc/59/29/35/352592935.db2.gz KHASFDBOQHCZKM-SVRRBLITSA-N 0 0 176.223 0.657 10 0 ACAERN CC[N@@H+]1CCOC[C@H](C(=O)[O-])C1 575538040 352592943 /nfs/dbraw/zinc/59/29/43/352592943.db2.gz NODZSVCUDMBHPY-SSDOTTSWSA-N 0 0 173.212 0.039 10 0 ACAERN Nc1cncnc1N1CC[C@H]2C[C@H]21 575537982 352592962 /nfs/dbraw/zinc/59/29/62/352592962.db2.gz KHASFDBOQHCZKM-POYBYMJQSA-N 0 0 176.223 0.657 10 0 ACAERN 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/nfs/dbraw/zinc/59/63/45/352596345.db2.gz PCWVSPBSLSRMAL-ZETCQYMHSA-N 0 0 178.239 0.653 10 0 ACAERN C[C@@H]1CCN1Cc1cnc(N)cn1 575538720 352596318 /nfs/dbraw/zinc/59/63/18/352596318.db2.gz PCWVSPBSLSRMAL-SSDOTTSWSA-N 0 0 178.239 0.653 10 0 ACAERN Cn1cc(N)c(N2CC[C@@H]3C[C@@H]32)n1 575539103 352597434 /nfs/dbraw/zinc/59/74/34/352597434.db2.gz SLFROYWTGVSYTL-SVRRBLITSA-N 0 0 178.239 0.601 10 0 ACAERN Cn1cc(N)c(N2CC[C@H]3C[C@H]32)n1 575539102 352597807 /nfs/dbraw/zinc/59/78/07/352597807.db2.gz SLFROYWTGVSYTL-POYBYMJQSA-N 0 0 178.239 0.601 10 0 ACAERN C[C@H]1CN(Cc2nnsc2N)[C@H]1C 575539171 352598267 /nfs/dbraw/zinc/59/82/67/352598267.db2.gz TVQWBCVUWBOGLW-WDSKDSINSA-N 0 0 198.295 0.961 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] 575539193 352598356 /nfs/dbraw/zinc/59/83/56/352598356.db2.gz UFMRTCBYNFAXHT-KVPKETBZSA-N 0 0 169.224 0.705 10 0 ACAERN C[C@H]1[C@H](C)CN1Cc1nnsc1N 575539170 352598473 /nfs/dbraw/zinc/59/84/73/352598473.db2.gz TVQWBCVUWBOGLW-RITPCOANSA-N 0 0 198.295 0.961 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1CC[NH2+][C@@H]1C(=O)[O-] 575539194 352598561 /nfs/dbraw/zinc/59/85/61/352598561.db2.gz UFMRTCBYNFAXHT-NGJRWZKOSA-N 0 0 169.224 0.705 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1CC[NH2+][C@H]1C(=O)[O-] 575539195 352598590 /nfs/dbraw/zinc/59/85/90/352598590.db2.gz UFMRTCBYNFAXHT-OOJXKGFFSA-N 0 0 169.224 0.705 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1CC[NH2+][C@H]1C(=O)[O-] 575539197 352598659 /nfs/dbraw/zinc/59/86/59/352598659.db2.gz UFMRTCBYNFAXHT-VGRMVHKJSA-N 0 0 169.224 0.705 10 0 ACAERN C[C@@H]1CN(Cc2nnsc2N)[C@@H]1C 575539168 352598707 /nfs/dbraw/zinc/59/87/07/352598707.db2.gz TVQWBCVUWBOGLW-PHDIDXHHSA-N 0 0 198.295 0.961 10 0 ACAERN C[C@H]1CN(Cc2nnsc2N)[C@@H]1C 575539165 352598728 /nfs/dbraw/zinc/59/87/28/352598728.db2.gz TVQWBCVUWBOGLW-NTSWFWBYSA-N 0 0 198.295 0.961 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@H]1CC12CC2 575539292 352599124 /nfs/dbraw/zinc/59/91/24/352599124.db2.gz YBRMWLOQUOJOOX-BWZBUEFSSA-N 0 0 181.235 0.707 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@@H]1CC12CC2 575539293 352599306 /nfs/dbraw/zinc/59/93/06/352599306.db2.gz YBRMWLOQUOJOOX-PRJMDXOYSA-N 0 0 181.235 0.707 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@H]1CC12CC2 575539295 352599322 /nfs/dbraw/zinc/59/93/22/352599322.db2.gz YBRMWLOQUOJOOX-XLPZGREQSA-N 0 0 181.235 0.707 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@@H]1CC12CC2 575539294 352599424 /nfs/dbraw/zinc/59/94/24/352599424.db2.gz YBRMWLOQUOJOOX-RNJXMRFFSA-N 0 0 181.235 0.707 10 0 ACAERN NCc1nnc(N2CC[C@H]3C[C@H]32)o1 575539488 352600023 /nfs/dbraw/zinc/60/00/23/352600023.db2.gz XOMIZNHQAIDRCS-NTSWFWBYSA-N 0 0 180.211 0.127 10 0 ACAERN O[C@@H]1CC[C@@H]1NCC(F)F 575539480 352600008 /nfs/dbraw/zinc/60/00/08/352600008.db2.gz YRWOLNDGTKQJKL-CRCLSJGQSA-N 0 0 151.156 0.364 10 0 ACAERN O[C@H]1CC[C@@H]1NCC(F)F 575539489 352600020 /nfs/dbraw/zinc/60/00/20/352600020.db2.gz YRWOLNDGTKQJKL-WHFBIAKZSA-N 0 0 151.156 0.364 10 0 ACAERN O[C@@H]1CC[C@H]1NCC(F)F 575539486 352600093 /nfs/dbraw/zinc/60/00/93/352600093.db2.gz YRWOLNDGTKQJKL-RFZPGFLSSA-N 0 0 151.156 0.364 10 0 ACAERN NCc1nnc(N2CC[C@@H]3C[C@@H]32)o1 575539496 352600109 /nfs/dbraw/zinc/60/01/09/352600109.db2.gz XOMIZNHQAIDRCS-RITPCOANSA-N 0 0 180.211 0.127 10 0 ACAERN O[C@H]1CC[C@H]1NCC(F)F 575539487 352600162 /nfs/dbraw/zinc/60/01/62/352600162.db2.gz YRWOLNDGTKQJKL-UHNVWZDZSA-N 0 0 151.156 0.364 10 0 ACAERN Cc1noc(=NC2(C[NH3+])CCC2)[n-]1 575539598 352600763 /nfs/dbraw/zinc/60/07/63/352600763.db2.gz YBPJTRMLXZEEFD-UHFFFAOYSA-N 0 0 182.227 0.093 10 0 ACAERN CC(=O)CN1[C@H](C)COC[C@H]1C 575539707 352600789 /nfs/dbraw/zinc/60/07/89/352600789.db2.gz ZRYIEVRBQXSKHT-HTQZYQBOSA-N 0 0 171.240 0.685 10 0 ACAERN CC(=O)CN1[C@@H](C)COC[C@H]1C 575539708 352600874 /nfs/dbraw/zinc/60/08/74/352600874.db2.gz ZRYIEVRBQXSKHT-OCAPTIKFSA-N 0 0 171.240 0.685 10 0 ACAERN CC(=O)CN1[C@@H](C)COC[C@@H]1C 575539709 352601452 /nfs/dbraw/zinc/60/14/52/352601452.db2.gz ZRYIEVRBQXSKHT-YUMQZZPRSA-N 0 0 171.240 0.685 10 0 ACAERN NS(=O)(=O)N1CCC12CCCC2 575540110 352602257 /nfs/dbraw/zinc/60/22/57/352602257.db2.gz MTKQHPGDVFWPHI-UHFFFAOYSA-N 0 0 190.268 0.208 10 0 ACAERN O=C1CC(=O)[C@H]([C@H]2C[C@@H]3C[C@@H]3C2)N1 575540195 352602701 /nfs/dbraw/zinc/60/27/01/352602701.db2.gz DIHVTWRFSUZJCP-XIVUIJJLSA-N 0 0 179.219 0.490 10 0 ACAERN O=C1CC(=O)[C@@H]([C@H]2C[C@@H]3C[C@@H]3C2)N1 575540193 352603000 /nfs/dbraw/zinc/60/30/00/352603000.db2.gz DIHVTWRFSUZJCP-JTGULSINSA-N 0 0 179.219 0.490 10 0 ACAERN C[C@H]1COC[C@H]1c1nnc(CN)o1 575540488 352603537 /nfs/dbraw/zinc/60/35/37/352603537.db2.gz FTZGMHNVYQDWTQ-NTSWFWBYSA-N 0 0 183.211 0.278 10 0 ACAERN CC[C@H]1C[C@H](C)CN1c1nn[nH]n1 575540487 352603569 /nfs/dbraw/zinc/60/35/69/352603569.db2.gz CQJAFSLLTYQDID-BQBZGAKWSA-N 0 0 181.243 0.825 10 0 ACAERN CC(C)[C@@H]1CCCN1c1nn[nH]n1 575540394 352603576 /nfs/dbraw/zinc/60/35/76/352603576.db2.gz ANQORWHWKPYUFN-ZETCQYMHSA-N 0 0 181.243 0.825 10 0 ACAERN CC[C@H]1C[C@@H](C)CN1c1nn[nH]n1 575540494 352603638 /nfs/dbraw/zinc/60/36/38/352603638.db2.gz CQJAFSLLTYQDID-RQJHMYQMSA-N 0 0 181.243 0.825 10 0 ACAERN CC(C)[C@H]1CCCN1c1nn[nH]n1 575540391 352603639 /nfs/dbraw/zinc/60/36/39/352603639.db2.gz ANQORWHWKPYUFN-SSDOTTSWSA-N 0 0 181.243 0.825 10 0 ACAERN CC[C@@H]1C[C@@H](C)CN1c1nn[nH]n1 575540492 352603646 /nfs/dbraw/zinc/60/36/46/352603646.db2.gz CQJAFSLLTYQDID-RNFRBKRXSA-N 0 0 181.243 0.825 10 0 ACAERN CC[C@@H]1C[C@H](C)CN1c1nn[nH]n1 575540490 352603654 /nfs/dbraw/zinc/60/36/54/352603654.db2.gz CQJAFSLLTYQDID-NKWVEPMBSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1COC[C@@H]1c1nnc(CN)o1 575540509 352604445 /nfs/dbraw/zinc/60/44/45/352604445.db2.gz FTZGMHNVYQDWTQ-WDSKDSINSA-N 0 0 183.211 0.278 10 0 ACAERN CC(C)NC(=O)c1cn(C)c(=O)[nH]1 575540668 352604465 /nfs/dbraw/zinc/60/44/65/352604465.db2.gz GHYAPIIXOVUUHU-UHFFFAOYSA-N 0 0 183.211 0.264 10 0 ACAERN C[C@@H]1COC[C@@H]1c1nnc(CN)o1 575540506 352604492 /nfs/dbraw/zinc/60/44/92/352604492.db2.gz FTZGMHNVYQDWTQ-RITPCOANSA-N 0 0 183.211 0.278 10 0 ACAERN C[C@@H]1COC[C@H]1c1nnc(CN)o1 575540502 352604527 /nfs/dbraw/zinc/60/45/27/352604527.db2.gz FTZGMHNVYQDWTQ-PHDIDXHHSA-N 0 0 183.211 0.278 10 0 ACAERN CC[C@H]1CCCN1c1nn[nH]n1 575540737 352604874 /nfs/dbraw/zinc/60/48/74/352604874.db2.gz MGJDKTHGHXRITI-LURJTMIESA-N 0 0 167.216 0.579 10 0 ACAERN Cn1cncc1-c1cncc(=O)[nH]1 575540759 352604881 /nfs/dbraw/zinc/60/48/81/352604881.db2.gz QRERTEHOERBAGF-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN O=C1N=NCN1[C@@H]1CCC[C@@H](O)C1 575540733 352605084 /nfs/dbraw/zinc/60/50/84/352605084.db2.gz LLDMUZBNRMRXSU-RNFRBKRXSA-N 0 0 183.211 0.460 10 0 ACAERN CC[C@H]1CC[C@@H](C)N1c1nn[nH]n1 575540692 352605161 /nfs/dbraw/zinc/60/51/61/352605161.db2.gz ICYWHYLLMKCRJL-RQJHMYQMSA-N 0 0 181.243 0.967 10 0 ACAERN CC[C@@H]1CC[C@H](C)N1c1nn[nH]n1 575540690 352605187 /nfs/dbraw/zinc/60/51/87/352605187.db2.gz ICYWHYLLMKCRJL-NKWVEPMBSA-N 0 0 181.243 0.967 10 0 ACAERN C[C@@H]1C[C@](O)(C[C@H]2CO2)[C@@H](C)O1 575540883 352605195 /nfs/dbraw/zinc/60/51/95/352605195.db2.gz HDTQXBIYVIUKPL-HXFLIBJXSA-N 0 0 172.224 0.704 10 0 ACAERN Cc1nc(-c2ccnnc2C)n[nH]1 575540760 352605243 /nfs/dbraw/zinc/60/52/43/352605243.db2.gz QTTZPKSZWSQFII-UHFFFAOYSA-N 0 0 175.195 0.879 10 0 ACAERN Cc1ccn(Cc2cc[nH]n2)n1 575540768 352605247 /nfs/dbraw/zinc/60/52/47/352605247.db2.gz SGAZXZQDNNNYLE-UHFFFAOYSA-N 0 0 162.196 0.963 10 0 ACAERN CC[C@@H]1CCCN1c1nn[nH]n1 575540738 352605250 /nfs/dbraw/zinc/60/52/50/352605250.db2.gz MGJDKTHGHXRITI-ZCFIWIBFSA-N 0 0 167.216 0.579 10 0 ACAERN O=C1N=NCN1[C@@H]1CCC[C@H](O)C1 575540735 352605252 /nfs/dbraw/zinc/60/52/52/352605252.db2.gz LLDMUZBNRMRXSU-RQJHMYQMSA-N 0 0 183.211 0.460 10 0 ACAERN CC[C@H]1CC[C@H](C)N1c1nn[nH]n1 575540689 352605262 /nfs/dbraw/zinc/60/52/62/352605262.db2.gz ICYWHYLLMKCRJL-BQBZGAKWSA-N 0 0 181.243 0.967 10 0 ACAERN C[C@@H]1C[C@](O)(C[C@@H]2CO2)[C@@H](C)O1 575540877 352605265 /nfs/dbraw/zinc/60/52/65/352605265.db2.gz HDTQXBIYVIUKPL-BGZDPUMWSA-N 0 0 172.224 0.704 10 0 ACAERN O=C1N=NCN1[C@H]1CCC[C@@H](O)C1 575540726 352605275 /nfs/dbraw/zinc/60/52/75/352605275.db2.gz LLDMUZBNRMRXSU-NKWVEPMBSA-N 0 0 183.211 0.460 10 0 ACAERN CC[C@@H]1CC[C@@H](C)N1c1nn[nH]n1 575540691 352605287 /nfs/dbraw/zinc/60/52/87/352605287.db2.gz ICYWHYLLMKCRJL-RNFRBKRXSA-N 0 0 181.243 0.967 10 0 ACAERN O=C1N=NCN1[C@H]1CCC[C@H](O)C1 575540724 352605288 /nfs/dbraw/zinc/60/52/88/352605288.db2.gz LLDMUZBNRMRXSU-BQBZGAKWSA-N 0 0 183.211 0.460 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]1(O)C[C@@H]1CO1 575540886 352605718 /nfs/dbraw/zinc/60/57/18/352605718.db2.gz HDTQXBIYVIUKPL-XAVMHZPKSA-N 0 0 172.224 0.704 10 0 ACAERN C[C@@H]([C@@H]1CCCCO1)S(N)(=O)=O 575541017 352605755 /nfs/dbraw/zinc/60/57/55/352605755.db2.gz KRCFRJLHVMDFBS-BQBZGAKWSA-N 0 0 193.268 0.233 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]1(O)C[C@H]1CO1 575540888 352605808 /nfs/dbraw/zinc/60/58/08/352605808.db2.gz HDTQXBIYVIUKPL-XGEHTFHBSA-N 0 0 172.224 0.704 10 0 ACAERN C[C@@]1(O)CCCC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575541113 352606214 /nfs/dbraw/zinc/60/62/14/352606214.db2.gz APEHISRYAAGWOU-ZXFLCMHBSA-N 0 0 187.239 0.340 10 0 ACAERN FC(F)C1CN(C[C@H]2CO2)C1 575541122 352606266 /nfs/dbraw/zinc/60/62/66/352606266.db2.gz MVZBVHQRZAZBLY-LURJTMIESA-N 0 0 163.167 0.582 10 0 ACAERN C[C@]1(O)CCCC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575541106 352606296 /nfs/dbraw/zinc/60/62/96/352606296.db2.gz APEHISRYAAGWOU-BHNWBGBOSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@H]([C@@H]1CCCCO1)S(N)(=O)=O 575541026 352606377 /nfs/dbraw/zinc/60/63/77/352606377.db2.gz KRCFRJLHVMDFBS-RQJHMYQMSA-N 0 0 193.268 0.233 10 0 ACAERN C[C@H]([C@H]1CCCCO1)S(N)(=O)=O 575541024 352606495 /nfs/dbraw/zinc/60/64/95/352606495.db2.gz KRCFRJLHVMDFBS-RNFRBKRXSA-N 0 0 193.268 0.233 10 0 ACAERN C[C@@]1(O)CCCC[C@H]1[C@H]([NH3+])C(=O)[O-] 575541102 352606537 /nfs/dbraw/zinc/60/65/37/352606537.db2.gz APEHISRYAAGWOU-ACLDMZEESA-N 0 0 187.239 0.340 10 0 ACAERN C[C@@H]([C@H]1CCCCO1)S(N)(=O)=O 575541023 352606620 /nfs/dbraw/zinc/60/66/20/352606620.db2.gz KRCFRJLHVMDFBS-NKWVEPMBSA-N 0 0 193.268 0.233 10 0 ACAERN C[C@]1(O)CCCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575541108 352606628 /nfs/dbraw/zinc/60/66/28/352606628.db2.gz APEHISRYAAGWOU-FJXKBIBVSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@]1(O)CCCC[C@H]1[C@H]([NH3+])C(=O)[O-] 575541112 352606632 /nfs/dbraw/zinc/60/66/32/352606632.db2.gz APEHISRYAAGWOU-ZKWXMUAHSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@@]1(O)CCCC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575541109 352606713 /nfs/dbraw/zinc/60/67/13/352606713.db2.gz APEHISRYAAGWOU-LKEWCRSYSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@@]1(O)CCCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575541107 352606717 /nfs/dbraw/zinc/60/67/17/352606717.db2.gz APEHISRYAAGWOU-BKPPORCPSA-N 0 0 187.239 0.340 10 0 ACAERN Nc1cnc(N2CC[C@H]3C[C@H]32)cn1 575541375 352607089 /nfs/dbraw/zinc/60/70/89/352607089.db2.gz GLKPFLNFINVWCL-NKWVEPMBSA-N 0 0 176.223 0.657 10 0 ACAERN Nc1cnc(N2CC[C@@H]3C[C@@H]32)cn1 575541377 352607129 /nfs/dbraw/zinc/60/71/29/352607129.db2.gz GLKPFLNFINVWCL-RQJHMYQMSA-N 0 0 176.223 0.657 10 0 ACAERN Cn1cnc(-c2c[nH]c(=O)cn2)c1 575541359 352607232 /nfs/dbraw/zinc/60/72/32/352607232.db2.gz BSMQQMPORMWZDS-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN C[C@H]1CC(=O)N(c2cc[nH]n2)C1=O 575541390 352607730 /nfs/dbraw/zinc/60/77/30/352607730.db2.gz CGUVRTPTVJSPGH-YFKPBYRVSA-N 0 0 179.179 0.309 10 0 ACAERN C[C@@H]1CC(=O)N(c2cc[nH]n2)C1=O 575541386 352607898 /nfs/dbraw/zinc/60/78/98/352607898.db2.gz CGUVRTPTVJSPGH-RXMQYKEDSA-N 0 0 179.179 0.309 10 0 ACAERN C[C@@H]1OC[C@](O)(C[C@@H]2CO2)[C@@H]1C 575541701 352608323 /nfs/dbraw/zinc/60/83/23/352608323.db2.gz ZKHNDJPAHKYIBA-BZNPZCIMSA-N 0 0 172.224 0.561 10 0 ACAERN Cn1cc(N[C@@H]2CC[C@@H]2O)cn1 575541724 352608338 /nfs/dbraw/zinc/60/83/38/352608338.db2.gz KSJGWGLHAKRAPS-SFYZADRCSA-N 0 0 167.212 0.355 10 0 ACAERN C[C@@H]1OC[C@](O)(C[C@H]2CO2)[C@@H]1C 575541703 352608431 /nfs/dbraw/zinc/60/84/31/352608431.db2.gz ZKHNDJPAHKYIBA-RYPBNFRJSA-N 0 0 172.224 0.561 10 0 ACAERN Cn1cc(N[C@H]2CC[C@H]2O)cn1 575541723 352608439 /nfs/dbraw/zinc/60/84/39/352608439.db2.gz KSJGWGLHAKRAPS-JGVFFNPUSA-N 0 0 167.212 0.355 10 0 ACAERN C[C@@H]1OC[C@](O)(C[C@@H]2CO2)[C@H]1C 575541702 352608478 /nfs/dbraw/zinc/60/84/78/352608478.db2.gz ZKHNDJPAHKYIBA-RBXMUDONSA-N 0 0 172.224 0.561 10 0 ACAERN Cn1cc(N[C@H]2CC[C@@H]2O)cn1 575541725 352608547 /nfs/dbraw/zinc/60/85/47/352608547.db2.gz KSJGWGLHAKRAPS-YUMQZZPRSA-N 0 0 167.212 0.355 10 0 ACAERN C[C@@H]1OC[C@](O)(C[C@H]2CO2)[C@H]1C 575541704 352608630 /nfs/dbraw/zinc/60/86/30/352608630.db2.gz ZKHNDJPAHKYIBA-XSPKLOCKSA-N 0 0 172.224 0.561 10 0 ACAERN Nc1cncc(N2CC[C@H]3C[C@H]32)n1 575541854 352608949 /nfs/dbraw/zinc/60/89/49/352608949.db2.gz LBGPGFVOTFMGOJ-NKWVEPMBSA-N 0 0 176.223 0.657 10 0 ACAERN Nc1cncc(N2CC[C@@H]3C[C@@H]32)n1 575541856 352608984 /nfs/dbraw/zinc/60/89/84/352608984.db2.gz LBGPGFVOTFMGOJ-RQJHMYQMSA-N 0 0 176.223 0.657 10 0 ACAERN Cn1[nH]c(-c2cccnn2)nc1=S 575542066 352609598 /nfs/dbraw/zinc/60/95/98/352609598.db2.gz LZBUKNBHUUSGII-UHFFFAOYSA-N 0 0 193.235 0.935 10 0 ACAERN Nc1cc(N2CC[C@@H]3C[C@@H]32)ncn1 575541926 352609613 /nfs/dbraw/zinc/60/96/13/352609613.db2.gz MKOSEECCZJVPJX-RQJHMYQMSA-N 0 0 176.223 0.657 10 0 ACAERN Nc1cc(N2CC[C@H]3C[C@H]32)ncn1 575541924 352609659 /nfs/dbraw/zinc/60/96/59/352609659.db2.gz MKOSEECCZJVPJX-NKWVEPMBSA-N 0 0 176.223 0.657 10 0 ACAERN Cn1cnc(-c2cc(=O)[nH]cn2)c1 575542020 352609707 /nfs/dbraw/zinc/60/97/07/352609707.db2.gz KCISFJHSGUFXOK-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Nc1nccnc1N1CC[C@@H]2C[C@@H]21 575542443 352610852 /nfs/dbraw/zinc/61/08/52/352610852.db2.gz STKDBYUMVOPLAB-RQJHMYQMSA-N 0 0 176.223 0.657 10 0 ACAERN Nc1nccnc1N1CC[C@H]2C[C@H]21 575542441 352610921 /nfs/dbraw/zinc/61/09/21/352610921.db2.gz STKDBYUMVOPLAB-NKWVEPMBSA-N 0 0 176.223 0.657 10 0 ACAERN C[C@H]1COC[C@@H]1c1nc(CN)no1 575542893 352612007 /nfs/dbraw/zinc/61/20/07/352612007.db2.gz RYITUXQFVHPKRL-WDSKDSINSA-N 0 0 183.211 0.278 10 0 ACAERN C[C@@H]1COC[C@@H]1c1nc(CN)no1 575542891 352612076 /nfs/dbraw/zinc/61/20/76/352612076.db2.gz RYITUXQFVHPKRL-RITPCOANSA-N 0 0 183.211 0.278 10 0 ACAERN C[C@@H]1COC[C@H]1c1nc(CN)no1 575542890 352612252 /nfs/dbraw/zinc/61/22/52/352612252.db2.gz RYITUXQFVHPKRL-PHDIDXHHSA-N 0 0 183.211 0.278 10 0 ACAERN Nc1ccnn1Cc1cnccn1 575543037 352612648 /nfs/dbraw/zinc/61/26/48/352612648.db2.gz UEZBBUHXXHEAMG-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN C[C@H](N[C@@H]1CC[C@H]1O)C(F)F 575542999 352612664 /nfs/dbraw/zinc/61/26/64/352612664.db2.gz SRIHNKQQEGAXKR-KVQBGUIXSA-N 0 0 165.183 0.753 10 0 ACAERN C[C@H](N[C@H]1CC[C@H]1O)C(F)F 575542997 352612707 /nfs/dbraw/zinc/61/27/07/352612707.db2.gz SRIHNKQQEGAXKR-HCWXCVPCSA-N 0 0 165.183 0.753 10 0 ACAERN C[C@H](N[C@@H]1CC[C@@H]1O)C(F)F 575542998 352612782 /nfs/dbraw/zinc/61/27/82/352612782.db2.gz SRIHNKQQEGAXKR-JKUQZMGJSA-N 0 0 165.183 0.753 10 0 ACAERN C[C@H](N[C@H]1CC[C@@H]1O)C(F)F 575543000 352612810 /nfs/dbraw/zinc/61/28/10/352612810.db2.gz SRIHNKQQEGAXKR-ZLUOBGJFSA-N 0 0 165.183 0.753 10 0 ACAERN O[C@@H]1CC[C@@H]1NCC(F)(F)F 575543042 352612839 /nfs/dbraw/zinc/61/28/39/352612839.db2.gz 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/nfs/dbraw/zinc/61/55/02/352615502.db2.gz YUPBJLDKLRXFSY-APPZFPTMSA-N 0 0 181.239 0.664 10 0 ACAERN Cn1c(NN)cnc1Cl 575543645 352615572 /nfs/dbraw/zinc/61/55/72/352615572.db2.gz AZNBFACVVQLHOI-UHFFFAOYSA-N 0 0 146.581 0.359 10 0 ACAERN Cc1nn(C)cc1N[C@@H]1CC[C@H]1O 575543497 352615591 /nfs/dbraw/zinc/61/55/91/352615591.db2.gz YUPBJLDKLRXFSY-VXNVDRBHSA-N 0 0 181.239 0.664 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)[C@H]1C[C@@H]2C[C@@H]2C1 575543680 352615866 /nfs/dbraw/zinc/61/58/66/352615866.db2.gz BIJMCASYPHTJBH-VZFHVOOUSA-N 0 0 179.227 0.246 10 0 ACAERN CSCCNc1cn(C)nn1 575543721 352615966 /nfs/dbraw/zinc/61/59/66/352615966.db2.gz CVAWNMQECIAONX-UHFFFAOYSA-N 0 0 172.257 0.590 10 0 ACAERN [NH3+][C@@H](c1nnn[n-]1)[C@H]1C[C@@H]2C[C@@H]2C1 575543683 352616190 /nfs/dbraw/zinc/61/61/90/352616190.db2.gz BIJMCASYPHTJBH-XZBKPIIZSA-N 0 0 179.227 0.246 10 0 ACAERN Cc1c(NCC(F)F)nnn1C 575544166 352616675 /nfs/dbraw/zinc/61/66/75/352616675.db2.gz FWGISICSYRCYLL-UHFFFAOYSA-N 0 0 176.170 0.801 10 0 ACAERN C/C=C/CNc1cn(C)nn1 575544093 352616807 /nfs/dbraw/zinc/61/68/07/352616807.db2.gz DWXGODGRJHWKCA-ONEGZZNKSA-N 0 0 152.201 0.803 10 0 ACAERN C[C@H](Nc1n[nH]c(N)n1)C1(C)CC1 575544026 352616814 /nfs/dbraw/zinc/61/68/14/352616814.db2.gz SOINVOYQZSHNTE-YFKPBYRVSA-N 0 0 181.243 0.240 10 0 ACAERN CNNc1cc(C(=O)[O-])cc[nH+]1 575543915 352616860 /nfs/dbraw/zinc/61/68/60/352616860.db2.gz CANHNDDTNJYHKK-UHFFFAOYSA-N 0 0 167.168 0.326 10 0 ACAERN C[C@@H](Nc1n[nH]c(N)n1)C1(C)CC1 575544025 352616865 /nfs/dbraw/zinc/61/68/65/352616865.db2.gz SOINVOYQZSHNTE-RXMQYKEDSA-N 0 0 181.243 0.240 10 0 ACAERN CC1(C)C[C@]1(C)N1CCNCC1=O 575544357 352617367 /nfs/dbraw/zinc/61/73/67/352617367.db2.gz JGVFPVPYLWGEIX-JTQLQIEISA-N 0 0 182.267 0.607 10 0 ACAERN CC1(C)C[C@@]1(C)N1CCNCC1=O 575544358 352617383 /nfs/dbraw/zinc/61/73/83/352617383.db2.gz JGVFPVPYLWGEIX-SNVBAGLBSA-N 0 0 182.267 0.607 10 0 ACAERN CNNc1cccc(C(=O)[O-])[nH+]1 575544335 352617413 /nfs/dbraw/zinc/61/74/13/352617413.db2.gz DFFFJVAENLBLEB-UHFFFAOYSA-N 0 0 167.168 0.326 10 0 ACAERN Cc1cc(C(=O)[O-])cc(N(C)N)[nH+]1 575544325 352617589 /nfs/dbraw/zinc/61/75/89/352617589.db2.gz CWXWYHOPIZBMAZ-UHFFFAOYSA-N 0 0 181.195 0.398 10 0 ACAERN C/C=C/[C@@H]([NH3+])[C@@H]1CCCS1(=O)=O 575544408 352617966 /nfs/dbraw/zinc/61/79/66/352617966.db2.gz FOWWUAKVOMBYSJ-KHMYBQILSA-N 0 0 189.280 0.467 10 0 ACAERN C/C=C/[C@H]([NH3+])[C@@H]1CCCS1(=O)=O 575544409 352618070 /nfs/dbraw/zinc/61/80/70/352618070.db2.gz FOWWUAKVOMBYSJ-POSAZWSLSA-N 0 0 189.280 0.467 10 0 ACAERN Cn1cc(NCC(C)(F)F)nn1 575544406 352618117 /nfs/dbraw/zinc/61/81/17/352618117.db2.gz FOGDACGHFTZDBH-UHFFFAOYSA-N 0 0 176.170 0.882 10 0 ACAERN C/C=C/[C@@H]([NH3+])[C@H]1CCCS1(=O)=O 575544410 352618151 /nfs/dbraw/zinc/61/81/51/352618151.db2.gz FOWWUAKVOMBYSJ-WGAMGKKUSA-N 0 0 189.280 0.467 10 0 ACAERN C/C=C/[C@H]([NH3+])[C@H]1CCCS1(=O)=O 575544407 352618259 /nfs/dbraw/zinc/61/82/59/352618259.db2.gz FOWWUAKVOMBYSJ-IOEWOSKSSA-N 0 0 189.280 0.467 10 0 ACAERN Cc1nc([C@@H](F)C(=O)[O-])cn1C 575544375 352618348 /nfs/dbraw/zinc/61/83/48/352618348.db2.gz DPKSVDWKRAFBKK-ZCFIWIBFSA-N 0 0 172.159 0.824 10 0 ACAERN C[C@H]1C[C@]1(C)N1CCNCC1=O 575544667 352618547 /nfs/dbraw/zinc/61/85/47/352618547.db2.gz HGQWKXIWDBQUMY-CBAPKCEASA-N 0 0 168.240 0.217 10 0 ACAERN C/C(=C/C1C[NH2+]C1)C(=O)[O-] 575544701 352618604 /nfs/dbraw/zinc/61/86/04/352618604.db2.gz APRHDHYCEUVTFL-DJWKRKHSSA-N 0 0 141.170 0.237 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1C(C)(C)C 575544704 352618644 /nfs/dbraw/zinc/61/86/44/352618644.db2.gz ARZIGPVZQPWULE-NTSWFWBYSA-N 0 0 156.229 0.672 10 0 ACAERN C[C@@H]1C[C@]1(C)N1CCNCC1=O 575544664 352618656 /nfs/dbraw/zinc/61/86/56/352618656.db2.gz HGQWKXIWDBQUMY-APPZFPTMSA-N 0 0 168.240 0.217 10 0 ACAERN CNNc1[nH+]cccc1C(=O)[O-] 575544672 352618711 /nfs/dbraw/zinc/61/87/11/352618711.db2.gz GHYWEXWYWJFTHP-UHFFFAOYSA-N 0 0 167.168 0.326 10 0 ACAERN C/C(=C\C1C[NH2+]C1)C(=O)[O-] 575544702 352618726 /nfs/dbraw/zinc/61/87/26/352618726.db2.gz APRHDHYCEUVTFL-GORDUTHDSA-N 0 0 141.170 0.237 10 0 ACAERN Cc1c(N)nnn1CC(C)(F)F 575544571 352618730 /nfs/dbraw/zinc/61/87/30/352618730.db2.gz GDEGVZVLZXDACI-UHFFFAOYSA-N 0 0 176.170 0.824 10 0 ACAERN C[C@H]1C(=O)NN[C@H]1C(C)(C)C 575544705 352618763 /nfs/dbraw/zinc/61/87/63/352618763.db2.gz ARZIGPVZQPWULE-PHDIDXHHSA-N 0 0 156.229 0.672 10 0 ACAERN C[C@H]1C[C@@]1(C)N1CCNCC1=O 575544676 352618825 /nfs/dbraw/zinc/61/88/25/352618825.db2.gz HGQWKXIWDBQUMY-IONNQARKSA-N 0 0 168.240 0.217 10 0 ACAERN C[C@H]1C(=O)NN[C@@H]1C(C)(C)C 575544706 352618936 /nfs/dbraw/zinc/61/89/36/352618936.db2.gz ARZIGPVZQPWULE-RITPCOANSA-N 0 0 156.229 0.672 10 0 ACAERN C[C@@H]1C(=O)NN[C@@H]1C(C)(C)C 575544708 352619003 /nfs/dbraw/zinc/61/90/03/352619003.db2.gz ARZIGPVZQPWULE-WDSKDSINSA-N 0 0 156.229 0.672 10 0 ACAERN C[C@@H]1C[C@@]1(C)N1CCNCC1=O 575544688 352619036 /nfs/dbraw/zinc/61/90/36/352619036.db2.gz HGQWKXIWDBQUMY-VXNVDRBHSA-N 0 0 168.240 0.217 10 0 ACAERN O=Cc1ccncc1-n1cncn1 575544822 352619364 /nfs/dbraw/zinc/61/93/64/352619364.db2.gz ICQHTJGDNLOUQK-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN CNNc1cc(C(=O)[O-])cc(C)[nH+]1 575544776 352619374 /nfs/dbraw/zinc/61/93/74/352619374.db2.gz HRGLKMQYJIBZOA-UHFFFAOYSA-N 0 0 181.195 0.635 10 0 ACAERN CC[C@@H]1NNC(=O)[C@@H]1C 575544922 352619983 /nfs/dbraw/zinc/61/99/83/352619983.db2.gz CHJRSYXWZKHGHB-UHNVWZDZSA-N 0 0 128.175 0.036 10 0 ACAERN CC[C@H]1NNC(=O)[C@H]1C 575544920 352620008 /nfs/dbraw/zinc/62/00/08/352620008.db2.gz CHJRSYXWZKHGHB-CRCLSJGQSA-N 0 0 128.175 0.036 10 0 ACAERN Cn1cc(NCC(F)F)nn1 575544945 352620059 /nfs/dbraw/zinc/62/00/59/352620059.db2.gz MIGOOSOAYMJRMY-UHFFFAOYSA-N 0 0 162.143 0.492 10 0 ACAERN CC[C@@H]1NNC(=O)[C@H]1C 575544923 352620155 /nfs/dbraw/zinc/62/01/55/352620155.db2.gz CHJRSYXWZKHGHB-WHFBIAKZSA-N 0 0 128.175 0.036 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1CC(=O)N1 575545266 352621255 /nfs/dbraw/zinc/62/12/55/352621255.db2.gz FGEACEYVUDBBOL-SRQIZXRXSA-N 0 0 125.171 0.531 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1CC(=O)N1 575545264 352621259 /nfs/dbraw/zinc/62/12/59/352621259.db2.gz FGEACEYVUDBBOL-NGJCXOISSA-N 0 0 125.171 0.531 10 0 ACAERN C[C@@H]1C[C@H]1[C@H]1CC(=O)N1 575545263 352621324 /nfs/dbraw/zinc/62/13/24/352621324.db2.gz FGEACEYVUDBBOL-HSUXUTPPSA-N 0 0 125.171 0.531 10 0 ACAERN CC(C)[C@@H]1C[C@H](S(N)(=O)=O)CO1 575545304 352621346 /nfs/dbraw/zinc/62/13/46/352621346.db2.gz GHAUQUKCSDHCAG-BQBZGAKWSA-N 0 0 193.268 0.088 10 0 ACAERN CC(C)[C@@H]1C[C@@H](S(N)(=O)=O)CO1 575545307 352621462 /nfs/dbraw/zinc/62/14/62/352621462.db2.gz GHAUQUKCSDHCAG-RQJHMYQMSA-N 0 0 193.268 0.088 10 0 ACAERN CC(C)[C@H]1C[C@@H](S(N)(=O)=O)CO1 575545306 352621473 /nfs/dbraw/zinc/62/14/73/352621473.db2.gz GHAUQUKCSDHCAG-RNFRBKRXSA-N 0 0 193.268 0.088 10 0 ACAERN CC(C)[C@H]1C[C@H](S(N)(=O)=O)CO1 575545305 352621476 /nfs/dbraw/zinc/62/14/76/352621476.db2.gz GHAUQUKCSDHCAG-NKWVEPMBSA-N 0 0 193.268 0.088 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H]1CC(=O)N1 575545265 352621540 /nfs/dbraw/zinc/62/15/40/352621540.db2.gz FGEACEYVUDBBOL-PBXRRBTRSA-N 0 0 125.171 0.531 10 0 ACAERN CN1CC(NCC(C)(F)F)C1 575545290 352621627 /nfs/dbraw/zinc/62/16/27/352621627.db2.gz KCHSJHNRKFRNCO-UHFFFAOYSA-N 0 0 164.199 0.545 10 0 ACAERN O=C1C[C@@H]([C@H]2CC23CC3)N1 575545379 352622000 /nfs/dbraw/zinc/62/20/00/352622000.db2.gz HQSXAKVZRQVNFM-RITPCOANSA-N 0 0 137.182 0.675 10 0 ACAERN Cn1cc(NCCCF)nn1 575545612 352622027 /nfs/dbraw/zinc/62/20/27/352622027.db2.gz PIYSIRYDKSZLMX-UHFFFAOYSA-N 0 0 158.180 0.587 10 0 ACAERN O=C1C[C@H]([C@@H]2CC23CC3)N1 575545377 352622036 /nfs/dbraw/zinc/62/20/36/352622036.db2.gz HQSXAKVZRQVNFM-NTSWFWBYSA-N 0 0 137.182 0.675 10 0 ACAERN O=C1C[C@H]([C@H]2CC23CC3)N1 575545378 352622213 /nfs/dbraw/zinc/62/22/13/352622213.db2.gz HQSXAKVZRQVNFM-PHDIDXHHSA-N 0 0 137.182 0.675 10 0 ACAERN O=C1C[C@@H]([C@@H]2CC23CC3)N1 575545380 352622168 /nfs/dbraw/zinc/62/21/68/352622168.db2.gz HQSXAKVZRQVNFM-WDSKDSINSA-N 0 0 137.182 0.675 10 0 ACAERN Cn1ncc(NN)c1Br 575545663 352622688 /nfs/dbraw/zinc/62/26/88/352622688.db2.gz POGUTTCICGTGPS-UHFFFAOYSA-N 0 0 191.032 0.468 10 0 ACAERN CC(C)[C@H]1NNC(=O)[C@H]1C 575545701 352622698 /nfs/dbraw/zinc/62/26/98/352622698.db2.gz JAPZCGAKLBJZAN-NTSWFWBYSA-N 0 0 142.202 0.282 10 0 ACAERN CC(C)[C@H]1NNC(=O)[C@@H]1C 575545704 352622800 /nfs/dbraw/zinc/62/28/00/352622800.db2.gz JAPZCGAKLBJZAN-PHDIDXHHSA-N 0 0 142.202 0.282 10 0 ACAERN C[C@H]1C(=O)NNC1(C)C 575545635 352622805 /nfs/dbraw/zinc/62/28/05/352622805.db2.gz IQVHJDUDCQHNSG-BYPYZUCNSA-N 0 0 128.175 0.036 10 0 ACAERN C[C@@H]1C(=O)NNC1(C)C 575545637 352622815 /nfs/dbraw/zinc/62/28/15/352622815.db2.gz IQVHJDUDCQHNSG-SCSAIBSYSA-N 0 0 128.175 0.036 10 0 ACAERN CC(C)[C@@H]1NNC(=O)[C@@H]1C 575545706 352622830 /nfs/dbraw/zinc/62/28/30/352622830.db2.gz JAPZCGAKLBJZAN-RITPCOANSA-N 0 0 142.202 0.282 10 0 ACAERN CCC1(CC)NNC(=O)[C@@H]1C 575545687 352622837 /nfs/dbraw/zinc/62/28/37/352622837.db2.gz IXVGYUPUQWLAGY-LURJTMIESA-N 0 0 156.229 0.816 10 0 ACAERN CC[C@]1(C(C)C)CC(=O)NN1 575545820 352623463 /nfs/dbraw/zinc/62/34/63/352623463.db2.gz KJBKHGGEJOFUGJ-MRVPVSSYSA-N 0 0 156.229 0.816 10 0 ACAERN O=C1NCCN[C@@]12CCCC21CC1 575545915 352623541 /nfs/dbraw/zinc/62/35/41/352623541.db2.gz OOBCTLXBFBWCHM-JTQLQIEISA-N 0 0 180.251 0.409 10 0 ACAERN O=C1NCCN[C@]12CCCC21CC1 575545916 352623632 /nfs/dbraw/zinc/62/36/32/352623632.db2.gz OOBCTLXBFBWCHM-SNVBAGLBSA-N 0 0 180.251 0.409 10 0 ACAERN CC1(C)CCN1c1nnc(CN)o1 575545864 352623681 /nfs/dbraw/zinc/62/36/81/352623681.db2.gz NSVPUFAAJZHDNY-UHFFFAOYSA-N 0 0 182.227 0.517 10 0 ACAERN CC[C@@]1(C(C)C)CC(=O)NN1 575545822 352623699 /nfs/dbraw/zinc/62/36/99/352623699.db2.gz KJBKHGGEJOFUGJ-QMMMGPOBSA-N 0 0 156.229 0.816 10 0 ACAERN CC(F)(F)CN[C@H]1CC[C@H]1O 575546177 352624067 /nfs/dbraw/zinc/62/40/67/352624067.db2.gz PGRWVSCZGRTXOT-NTSWFWBYSA-N 0 0 165.183 0.755 10 0 ACAERN [NH3+][C@H]1CCCCC[N@H+](CC(=O)[O-])C1 575546082 352624104 /nfs/dbraw/zinc/62/41/04/352624104.db2.gz MQLCVPOJWAFFLZ-QMMMGPOBSA-N 0 0 186.255 0.274 10 0 ACAERN CC(F)(F)CN[C@@H]1CC[C@@H]1O 575546178 352624220 /nfs/dbraw/zinc/62/42/20/352624220.db2.gz PGRWVSCZGRTXOT-RITPCOANSA-N 0 0 165.183 0.755 10 0 ACAERN CC1(C)C[C@@H]1[C@@H]1CC(=O)N1 575546077 352624269 /nfs/dbraw/zinc/62/42/69/352624269.db2.gz MJPIKLXBSASCBT-RITPCOANSA-N 0 0 139.198 0.921 10 0 ACAERN CC1(C)C[C@H]1[C@H]1CC(=O)N1 575546075 352624299 /nfs/dbraw/zinc/62/42/99/352624299.db2.gz MJPIKLXBSASCBT-NTSWFWBYSA-N 0 0 139.198 0.921 10 0 ACAERN [NH3+][C@@H]1CCCCC[N@H+](CC(=O)[O-])C1 575546081 352624503 /nfs/dbraw/zinc/62/45/03/352624503.db2.gz MQLCVPOJWAFFLZ-MRVPVSSYSA-N 0 0 186.255 0.274 10 0 ACAERN CC(F)(F)CN[C@H]1CC[C@@H]1O 575546179 352624546 /nfs/dbraw/zinc/62/45/46/352624546.db2.gz PGRWVSCZGRTXOT-WDSKDSINSA-N 0 0 165.183 0.755 10 0 ACAERN CC1(C)C[C@H]1[C@@H]1CC(=O)N1 575546078 352624552 /nfs/dbraw/zinc/62/45/52/352624552.db2.gz MJPIKLXBSASCBT-WDSKDSINSA-N 0 0 139.198 0.921 10 0 ACAERN CC1(C)C[C@@H]1[C@H]1CC(=O)N1 575546076 352624585 /nfs/dbraw/zinc/62/45/85/352624585.db2.gz MJPIKLXBSASCBT-PHDIDXHHSA-N 0 0 139.198 0.921 10 0 ACAERN Cc1c(N[C@@H](C)[C@H](C)O)nnn1C 575546303 352625069 /nfs/dbraw/zinc/62/50/69/352625069.db2.gz UYWZMOXNOWCQPT-FSPLSTOPSA-N 0 0 184.243 0.305 10 0 ACAERN Cc1c(N[C@H](C)[C@H](C)O)nnn1C 575546305 352625091 /nfs/dbraw/zinc/62/50/91/352625091.db2.gz UYWZMOXNOWCQPT-VDTYLAMSSA-N 0 0 184.243 0.305 10 0 ACAERN Cc1c(N[C@@H](C)[C@@H](C)O)nnn1C 575546302 352625107 /nfs/dbraw/zinc/62/51/07/352625107.db2.gz UYWZMOXNOWCQPT-CAHLUQPWSA-N 0 0 184.243 0.305 10 0 ACAERN Cc1c(N[C@H](C)[C@@H](C)O)nnn1C 575546304 352625264 /nfs/dbraw/zinc/62/52/64/352625264.db2.gz UYWZMOXNOWCQPT-IYSWYEEDSA-N 0 0 184.243 0.305 10 0 ACAERN CC(C)[C@]1(C)NNC(=O)[C@@H]1C 575546510 352625445 /nfs/dbraw/zinc/62/54/45/352625445.db2.gz PJWAABUQNQUFMV-XPUUQOCRSA-N 0 0 156.229 0.672 10 0 ACAERN CC(C)[C@@]1(C)NNC(=O)[C@@H]1C 575546508 352625547 /nfs/dbraw/zinc/62/55/47/352625547.db2.gz PJWAABUQNQUFMV-POYBYMJQSA-N 0 0 156.229 0.672 10 0 ACAERN CC[C@]1(C)CC(=O)NN1 575546499 352625580 /nfs/dbraw/zinc/62/55/80/352625580.db2.gz PCWLTOQJCXVIMG-ZCFIWIBFSA-N 0 0 128.175 0.180 10 0 ACAERN CC(C)[C@@]1(C)NNC(=O)[C@H]1C 575546501 352625645 /nfs/dbraw/zinc/62/56/45/352625645.db2.gz PJWAABUQNQUFMV-HTRCEHHLSA-N 0 0 156.229 0.672 10 0 ACAERN CC(C)[C@]1(C)NNC(=O)[C@H]1C 575546509 352625656 /nfs/dbraw/zinc/62/56/56/352625656.db2.gz PJWAABUQNQUFMV-SVRRBLITSA-N 0 0 156.229 0.672 10 0 ACAERN Cc1c(NCCF)nnn1C 575546600 352625664 /nfs/dbraw/zinc/62/56/64/352625664.db2.gz VSADSRSMYQKVCU-UHFFFAOYSA-N 0 0 158.180 0.505 10 0 ACAERN CC[C@@]1(C)CC(=O)NN1 575546497 352625691 /nfs/dbraw/zinc/62/56/91/352625691.db2.gz PCWLTOQJCXVIMG-LURJTMIESA-N 0 0 128.175 0.180 10 0 ACAERN CCSc1nc(C)nc(NN)n1 575546603 352625741 /nfs/dbraw/zinc/62/57/41/352625741.db2.gz VYRHKLMDYNFVAS-UHFFFAOYSA-N 0 0 185.256 0.578 10 0 ACAERN CC(C)[C@@]1(C)CC(=O)NN1 575546654 352626170 /nfs/dbraw/zinc/62/61/70/352626170.db2.gz SDKNHIBETMRPAM-SSDOTTSWSA-N 0 0 142.202 0.426 10 0 ACAERN CC(C)[C@]1(C)CC(=O)NN1 575546657 352626337 /nfs/dbraw/zinc/62/63/37/352626337.db2.gz SDKNHIBETMRPAM-ZETCQYMHSA-N 0 0 142.202 0.426 10 0 ACAERN Cn1cc(NC/C=C/Cl)nn1 575546701 352626484 /nfs/dbraw/zinc/62/64/84/352626484.db2.gz YEFDBXDGTQHFKP-NSCUHMNNSA-N 0 0 172.619 0.980 10 0 ACAERN C[C@H]1C[C@]1(C)CN1CCNCC1=O 575547080 352626799 /nfs/dbraw/zinc/62/67/99/352626799.db2.gz WSLKBAFVZJCDNE-WCBMZHEXSA-N 0 0 182.267 0.464 10 0 ACAERN C[C@H]1C[C@@]1(C)CN1CCNCC1=O 575547081 352626855 /nfs/dbraw/zinc/62/68/55/352626855.db2.gz WSLKBAFVZJCDNE-WPRPVWTQSA-N 0 0 182.267 0.464 10 0 ACAERN C[C@@H]1C[C@@]1(C)CN1CCNCC1=O 575547079 352626982 /nfs/dbraw/zinc/62/69/82/352626982.db2.gz WSLKBAFVZJCDNE-SCZZXKLOSA-N 0 0 182.267 0.464 10 0 ACAERN O=C([O-])/C(F)=C/C1C[NH2+]C1 575546992 352626992 /nfs/dbraw/zinc/62/69/92/352626992.db2.gz VFEWRSXIWDKJEU-KTAJNNJTSA-N 0 0 145.133 0.144 10 0 ACAERN C[C@@H]1C[C@]1(C)CN1CCNCC1=O 575547078 352627099 /nfs/dbraw/zinc/62/70/99/352627099.db2.gz WSLKBAFVZJCDNE-PSASIEDQSA-N 0 0 182.267 0.464 10 0 ACAERN O=C([O-])/C(F)=C\C1C[NH2+]C1 575546993 352627109 /nfs/dbraw/zinc/62/71/09/352627109.db2.gz VFEWRSXIWDKJEU-ORCRQEGFSA-N 0 0 145.133 0.144 10 0 ACAERN CC[C@@]1(C)NNC(=O)[C@H]1C 575547247 352627474 /nfs/dbraw/zinc/62/74/74/352627474.db2.gz YMXKSVCWECUSTQ-IYSWYEEDSA-N 0 0 142.202 0.426 10 0 ACAERN CC[C@@]1(C)NNC(=O)[C@@H]1C 575547245 352627494 /nfs/dbraw/zinc/62/74/94/352627494.db2.gz YMXKSVCWECUSTQ-CAHLUQPWSA-N 0 0 142.202 0.426 10 0 ACAERN CC(F)(F)Cn1cc(N)nn1 575547223 352627517 /nfs/dbraw/zinc/62/75/17/352627517.db2.gz YCNHKWBWFOWWHP-UHFFFAOYSA-N 0 0 162.143 0.516 10 0 ACAERN CC(F)(F)CNC1CC(O)C1 575547108 352627561 /nfs/dbraw/zinc/62/75/61/352627561.db2.gz XFNZYBNGBPFTEE-UHFFFAOYSA-N 0 0 165.183 0.755 10 0 ACAERN [NH3+][C@@]1(c2nnn[n-]2)CCCC12CC2 575547254 352627577 /nfs/dbraw/zinc/62/75/77/352627577.db2.gz YOCIOGLSYYRAKO-MRVPVSSYSA-N 0 0 179.227 0.318 10 0 ACAERN CC[C@]1(C)NNC(=O)[C@H]1C 575547248 352627672 /nfs/dbraw/zinc/62/76/72/352627672.db2.gz YMXKSVCWECUSTQ-VDTYLAMSSA-N 0 0 142.202 0.426 10 0 ACAERN CC[C@]1(C)NNC(=O)[C@@H]1C 575547246 352627863 /nfs/dbraw/zinc/62/78/63/352627863.db2.gz YMXKSVCWECUSTQ-FSPLSTOPSA-N 0 0 142.202 0.426 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CCCC12CC2 575547255 352627980 /nfs/dbraw/zinc/62/79/80/352627980.db2.gz YOCIOGLSYYRAKO-QMMMGPOBSA-N 0 0 179.227 0.318 10 0 ACAERN Cc1c(N[C@H]2CC[C@@H]2O)nnn1C 575547359 352628235 /nfs/dbraw/zinc/62/82/35/352628235.db2.gz YNDBIHZHOFCVTQ-BQBZGAKWSA-N 0 0 182.227 0.059 10 0 ACAERN Cc1c(N[C@@H]2CC[C@H]2O)nnn1C 575547361 352628241 /nfs/dbraw/zinc/62/82/41/352628241.db2.gz YNDBIHZHOFCVTQ-RNFRBKRXSA-N 0 0 182.227 0.059 10 0 ACAERN Cc1c(N[C@H]2CC[C@H]2O)nnn1C 575547360 352628433 /nfs/dbraw/zinc/62/84/33/352628433.db2.gz YNDBIHZHOFCVTQ-NKWVEPMBSA-N 0 0 182.227 0.059 10 0 ACAERN Cc1nc(-c2nsnc2N)cn1C 575547356 352628538 /nfs/dbraw/zinc/62/85/38/352628538.db2.gz ZZEXRBQTMQTDEX-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cc1c(N[C@@H]2CC[C@@H]2O)nnn1C 575547362 352628652 /nfs/dbraw/zinc/62/86/52/352628652.db2.gz YNDBIHZHOFCVTQ-RQJHMYQMSA-N 0 0 182.227 0.059 10 0 ACAERN CC1(C)CCN1c1nn[nH]n1 575547576 352629164 /nfs/dbraw/zinc/62/91/64/352629164.db2.gz IVNALNUMWPZYIU-UHFFFAOYSA-N 0 0 153.189 0.188 10 0 ACAERN O[C@@]1(C[C@H]2CO2)CCSC1 575547784 352629171 /nfs/dbraw/zinc/62/91/71/352629171.db2.gz XLOXBLBRQKENOH-NKWVEPMBSA-N 0 0 160.238 0.643 10 0 ACAERN C[C@@H]1CCC[C@@H]1N(C)c1nn[nH]n1 575547622 352629195 /nfs/dbraw/zinc/62/91/95/352629195.db2.gz NDINROSMEIHLJX-RQJHMYQMSA-N 0 0 181.243 0.825 10 0 ACAERN O[C@]1(C[C@H]2CO2)CCSC1 575547783 352629237 /nfs/dbraw/zinc/62/92/37/352629237.db2.gz XLOXBLBRQKENOH-BQBZGAKWSA-N 0 0 160.238 0.643 10 0 ACAERN C[C@H]1CCC[C@@H]1N(C)c1nn[nH]n1 575547619 352629254 /nfs/dbraw/zinc/62/92/54/352629254.db2.gz NDINROSMEIHLJX-BQBZGAKWSA-N 0 0 181.243 0.825 10 0 ACAERN CN(c1nn[nH]n1)C1CC(C)(C)C1 575547734 352629255 /nfs/dbraw/zinc/62/92/55/352629255.db2.gz UAROTZPFQCRHQF-UHFFFAOYSA-N 0 0 181.243 0.825 10 0 ACAERN O[C@]1(C[C@@H]2CO2)CCSC1 575547786 352629368 /nfs/dbraw/zinc/62/93/68/352629368.db2.gz XLOXBLBRQKENOH-RQJHMYQMSA-N 0 0 160.238 0.643 10 0 ACAERN C[C@@H]1CCC[C@H]1N(C)c1nn[nH]n1 575547621 352629378 /nfs/dbraw/zinc/62/93/78/352629378.db2.gz NDINROSMEIHLJX-RNFRBKRXSA-N 0 0 181.243 0.825 10 0 ACAERN O[C@@]1(C[C@@H]2CO2)CCSC1 575547785 352629470 /nfs/dbraw/zinc/62/94/70/352629470.db2.gz XLOXBLBRQKENOH-RNFRBKRXSA-N 0 0 160.238 0.643 10 0 ACAERN C[C@H]1CCC[C@H]1N(C)c1nn[nH]n1 575547620 352629486 /nfs/dbraw/zinc/62/94/86/352629486.db2.gz NDINROSMEIHLJX-NKWVEPMBSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@]1(O)CCC[C@@]1(C)[C@H]([NH3+])C(=O)[O-] 575548084 352630027 /nfs/dbraw/zinc/63/00/27/352630027.db2.gz ADQYKDVKGOFDDW-YEPSODPASA-N 0 0 187.239 0.340 10 0 ACAERN C[C@@H]1NC2(CC2)C(=O)N1C1CSC1 575548154 352630060 /nfs/dbraw/zinc/63/00/60/352630060.db2.gz AFWIEFYBOCRBKL-ZCFIWIBFSA-N 0 0 198.291 0.412 10 0 ACAERN C[C@@]1([C@@H]([NH3+])C(=O)[O-])CCC[C@@]1(C)O 575548074 352630071 /nfs/dbraw/zinc/63/00/71/352630071.db2.gz ADQYKDVKGOFDDW-CNUIFLNQSA-N 0 0 187.239 0.340 10 0 ACAERN Cc1cc(N)n(CC(C)(C)O)n1 575548198 352630095 /nfs/dbraw/zinc/63/00/95/352630095.db2.gz BBNVJCYFSOVNMN-UHFFFAOYSA-N 0 0 169.228 0.545 10 0 ACAERN C[C@@]1(O)CCC[C@]1(C)[C@H]([NH3+])C(=O)[O-] 575548077 352630187 /nfs/dbraw/zinc/63/01/87/352630187.db2.gz ADQYKDVKGOFDDW-FTLITQJKSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@@]1([C@H]([NH3+])C(=O)[O-])CCC[C@@]1(C)O 575548064 352630192 /nfs/dbraw/zinc/63/01/92/352630192.db2.gz ADQYKDVKGOFDDW-BWVDBABLSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@@]1(O)CCC[C@]1(C)[C@@H]([NH3+])C(=O)[O-] 575548078 352630208 /nfs/dbraw/zinc/63/02/08/352630208.db2.gz ADQYKDVKGOFDDW-NBEYISGCSA-N 0 0 187.239 0.340 10 0 ACAERN C[C@]1(O)CCC[C@]1(C)[C@H]([NH3+])C(=O)[O-] 575548081 352630233 /nfs/dbraw/zinc/63/02/33/352630233.db2.gz ADQYKDVKGOFDDW-VDAHYXPESA-N 0 0 187.239 0.340 10 0 ACAERN C[C@]1(O)CCC[C@@]1(C)[C@@H]([NH3+])C(=O)[O-] 575548083 352630273 /nfs/dbraw/zinc/63/02/73/352630273.db2.gz ADQYKDVKGOFDDW-XVYDVKMFSA-N 0 0 187.239 0.340 10 0 ACAERN CC[C@H]1NCN(C2CSC2)C1=O 575548244 352630674 /nfs/dbraw/zinc/63/06/74/352630674.db2.gz BCKILKKRLKDZDA-SSDOTTSWSA-N 0 0 186.280 0.270 10 0 ACAERN CC[C@@H]1NCN(C2CSC2)C1=O 575548245 352630937 /nfs/dbraw/zinc/63/09/37/352630937.db2.gz BCKILKKRLKDZDA-ZETCQYMHSA-N 0 0 186.280 0.270 10 0 ACAERN C[C@@H]1COC[C@H]1n1cc[nH]c1=O 575548573 352631938 /nfs/dbraw/zinc/63/19/38/352631938.db2.gz BNDFBDYDJJGEPU-RNFRBKRXSA-N 0 0 168.196 0.796 10 0 ACAERN C[C@H]1COC[C@H]1n1cc[nH]c1=O 575548572 352631984 /nfs/dbraw/zinc/63/19/84/352631984.db2.gz BNDFBDYDJJGEPU-NKWVEPMBSA-N 0 0 168.196 0.796 10 0 ACAERN C[C@H]1COC[C@@H]1n1cc[nH]c1=O 575548569 352632073 /nfs/dbraw/zinc/63/20/73/352632073.db2.gz BNDFBDYDJJGEPU-BQBZGAKWSA-N 0 0 168.196 0.796 10 0 ACAERN Cc1nc(C(=O)N2CC[C@@H]2C)n[nH]1 575548800 352632245 /nfs/dbraw/zinc/63/22/45/352632245.db2.gz FCYZTUAVNORLQY-YFKPBYRVSA-N 0 0 180.211 0.348 10 0 ACAERN CNc1ccnnc1C 575548670 352632303 /nfs/dbraw/zinc/63/23/03/352632303.db2.gz FVBMCDRWFHBASV-UHFFFAOYSA-N 0 0 123.159 0.827 10 0 ACAERN Cc1nc(C(=O)N2CC[C@H]2C)n[nH]1 575548798 352632325 /nfs/dbraw/zinc/63/23/25/352632325.db2.gz FCYZTUAVNORLQY-RXMQYKEDSA-N 0 0 180.211 0.348 10 0 ACAERN C[C@@H]1COC[C@@H]1n1cc[nH]c1=O 575548574 352632354 /nfs/dbraw/zinc/63/23/54/352632354.db2.gz BNDFBDYDJJGEPU-RQJHMYQMSA-N 0 0 168.196 0.796 10 0 ACAERN CC[C@H]1NCC(=O)N1C1CSC1 575548846 352632642 /nfs/dbraw/zinc/63/26/42/352632642.db2.gz HUEFTJFUCIZZQF-ZETCQYMHSA-N 0 0 186.280 0.270 10 0 ACAERN C1CC[C@@H]2[C@H](C1)CN2c1nn[nH]n1 575548857 352632654 /nfs/dbraw/zinc/63/26/54/352632654.db2.gz KRBVXJXUQXGQQJ-RNFRBKRXSA-N 0 0 179.227 0.579 10 0 ACAERN CC1(C)C[C@]1(C)CN1CNCC1=O 575548864 352632711 /nfs/dbraw/zinc/63/27/11/352632711.db2.gz HWTRZZXCZGOOBY-SNVBAGLBSA-N 0 0 182.267 0.812 10 0 ACAERN C1CC[C@@H]2[C@@H](C1)CN2c1nn[nH]n1 575548855 352632755 /nfs/dbraw/zinc/63/27/55/352632755.db2.gz KRBVXJXUQXGQQJ-NKWVEPMBSA-N 0 0 179.227 0.579 10 0 ACAERN CCNc1nnn(C)c1C 575548832 352632767 /nfs/dbraw/zinc/63/27/67/352632767.db2.gz 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352647018 /nfs/dbraw/zinc/64/70/18/352647018.db2.gz JRVNROYHVHDHIC-LURJTMIESA-N 0 0 183.211 0.539 10 0 ACAERN C[C@H]1C[C@]1(C)CNN 575552922 352647033 /nfs/dbraw/zinc/64/70/33/352647033.db2.gz KHRWJIIQIKIGGX-NTSWFWBYSA-N 0 0 114.192 0.496 10 0 ACAERN CCCC[C@@]1(C)CC(=O)NN1 575553039 352647037 /nfs/dbraw/zinc/64/70/37/352647037.db2.gz SHJRAHUKIJRZTD-QMMMGPOBSA-N 0 0 156.229 0.960 10 0 ACAERN C[C@H]1C(=O)NN[C@@]1(C)C1(C)CC1 575553029 352647044 /nfs/dbraw/zinc/64/70/44/352647044.db2.gz RVEFQIUMTBDYMK-IMTBSYHQSA-N 0 0 168.240 0.816 10 0 ACAERN CC[C@@]1(C2CC2)CC(=O)NN1 575553035 352647066 /nfs/dbraw/zinc/64/70/66/352647066.db2.gz SEMXJXSFFDFCMK-QMMMGPOBSA-N 0 0 154.213 0.570 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1[C@H]1C[C@H]1C 575552814 352647074 /nfs/dbraw/zinc/64/70/74/352647074.db2.gz QJPXKFPSSOIIGV-JRTVQGFMSA-N 0 0 154.213 0.282 10 0 ACAERN CC1([C@H]2CC(=O)NN2)CCCC1 575553049 352647075 /nfs/dbraw/zinc/64/70/75/352647075.db2.gz SSNYQAYGZWQIQS-SSDOTTSWSA-N 0 0 168.240 0.960 10 0 ACAERN C[C@@H]1C[C@]1(C)CNN 575552923 352647145 /nfs/dbraw/zinc/64/71/45/352647145.db2.gz KHRWJIIQIKIGGX-PHDIDXHHSA-N 0 0 114.192 0.496 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1NNC(=O)[C@@H]1C 575552819 352647172 /nfs/dbraw/zinc/64/71/72/352647172.db2.gz QJPXKFPSSOIIGV-MVIOUDGNSA-N 0 0 154.213 0.282 10 0 ACAERN OCc1nc([C@H]2CCCCO2)n[nH]1 575552873 352647196 /nfs/dbraw/zinc/64/71/96/352647196.db2.gz JRVNROYHVHDHIC-ZCFIWIBFSA-N 0 0 183.211 0.539 10 0 ACAERN Cn1ncc(C2CCC2)c1NN 575552920 352647212 /nfs/dbraw/zinc/64/72/12/352647212.db2.gz KHRRXNKOPYVMDX-UHFFFAOYSA-N 0 0 166.228 0.973 10 0 ACAERN CC1([C@@H]2CC(=O)NN2)CCCC1 575553050 352647214 /nfs/dbraw/zinc/64/72/14/352647214.db2.gz SSNYQAYGZWQIQS-ZETCQYMHSA-N 0 0 168.240 0.960 10 0 ACAERN CCCC[C@]1(C)CC(=O)NN1 575553038 352647259 /nfs/dbraw/zinc/64/72/59/352647259.db2.gz SHJRAHUKIJRZTD-MRVPVSSYSA-N 0 0 156.229 0.960 10 0 ACAERN C[C@@H]1C[C@H]1C[C@H]1CC(=O)NC1=O 575553302 352647562 /nfs/dbraw/zinc/64/75/62/352647562.db2.gz WPDLNIZPOPHYSH-VQVTYTSYSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@H](NN)[C@H]1CC12CC2 575553322 352647572 /nfs/dbraw/zinc/64/75/72/352647572.db2.gz XWWHOFGAGSRVFW-NTSWFWBYSA-N 0 0 126.203 0.638 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1CC(=O)NC(=O)[C@@H]1C 575553128 352647578 /nfs/dbraw/zinc/64/75/78/352647578.db2.gz VSVYBBKZZGHWSM-NGJRWZKOSA-N 0 0 181.235 0.941 10 0 ACAERN Nc1cccc2c1CN(C=O)CC2 575553192 352647583 /nfs/dbraw/zinc/64/75/83/352647583.db2.gz UYODHPVJXAERNW-UHFFFAOYSA-N 0 0 176.219 0.783 10 0 ACAERN C[C@@H]1C[C@@H]1C[C@@H]1CC(=O)NC1=O 575553300 352647599 /nfs/dbraw/zinc/64/75/99/352647599.db2.gz WPDLNIZPOPHYSH-FSDSQADBSA-N 0 0 167.208 0.695 10 0 ACAERN CC[C@H](C)[C@H]1NNC(=O)[C@@H]1C 575553166 352647606 /nfs/dbraw/zinc/64/76/06/352647606.db2.gz WEPIVUCZVBSBNC-RRKCRQDMSA-N 0 0 156.229 0.672 10 0 ACAERN CCC[C@@]1(C)CC(=O)NN1 575553290 352647608 /nfs/dbraw/zinc/64/76/08/352647608.db2.gz WGFZRKYISBWUSR-ZETCQYMHSA-N 0 0 142.202 0.570 10 0 ACAERN CC1CC([C@@H](C)NN)C1 575553156 352647617 /nfs/dbraw/zinc/64/76/17/352647617.db2.gz RIBGUMIASROCOX-YURFNIAASA-N 0 0 128.219 0.884 10 0 ACAERN C[C@@H]1C(=O)NN[C@@H]1C1CCCC1 575553114 352647625 /nfs/dbraw/zinc/64/76/25/352647625.db2.gz VJUGTAJFMQEXCO-XPUUQOCRSA-N 0 0 168.240 0.816 10 0 ACAERN CCC[C@]1(C)CC(=O)NN1 575553289 352647629 /nfs/dbraw/zinc/64/76/29/352647629.db2.gz WGFZRKYISBWUSR-SSDOTTSWSA-N 0 0 142.202 0.570 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@H]1[C@H]1C[C@H]1C 575553130 352647669 /nfs/dbraw/zinc/64/76/69/352647669.db2.gz VSVYBBKZZGHWSM-VGRMVHKJSA-N 0 0 181.235 0.941 10 0 ACAERN C[C@H]1C[C@H]1C1CC(=O)NC(=O)C1 575553308 352647673 /nfs/dbraw/zinc/64/76/73/352647673.db2.gz WXUVEKQKNDOGGD-CAHLUQPWSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@@H]1[C@H]1C[C@H]1C 575553127 352647677 /nfs/dbraw/zinc/64/76/77/352647677.db2.gz VSVYBBKZZGHWSM-KVPKETBZSA-N 0 0 181.235 0.941 10 0 ACAERN C[C@@H]1C[C@@H]1C1CC(=O)NC(=O)C1 575553311 352647693 /nfs/dbraw/zinc/64/76/93/352647693.db2.gz WXUVEKQKNDOGGD-VDTYLAMSSA-N 0 0 167.208 0.695 10 0 ACAERN O=C1CC(C2CC2)(C2CC2)NN1 575553292 352647721 /nfs/dbraw/zinc/64/77/21/352647721.db2.gz WLKKGFMGMMCWLT-UHFFFAOYSA-N 0 0 166.224 0.570 10 0 ACAERN CC[C@H](C)[C@@H]1NNC(=O)[C@@H]1C 575553167 352647733 /nfs/dbraw/zinc/64/77/33/352647733.db2.gz WEPIVUCZVBSBNC-XVMARJQXSA-N 0 0 156.229 0.672 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H]1CNC(=O)C1 575553122 352647750 /nfs/dbraw/zinc/64/77/50/352647750.db2.gz VNAJQIKIGGXIEN-DSYKOEDSSA-N 0 0 139.198 0.779 10 0 ACAERN C[C@@H]1C[C@H]1[C@H]1CNC(=O)C1 575553123 352647770 /nfs/dbraw/zinc/64/77/70/352647770.db2.gz VNAJQIKIGGXIEN-FSDSQADBSA-N 0 0 139.198 0.779 10 0 ACAERN C[C@@H]1C[C@H]1C1CC(=O)NC(=O)C1 575553310 352647775 /nfs/dbraw/zinc/64/77/75/352647775.db2.gz WXUVEKQKNDOGGD-IYSWYEEDSA-N 0 0 167.208 0.695 10 0 ACAERN CC(C)C1(CNN)CC1 575553270 352647797 /nfs/dbraw/zinc/64/77/97/352647797.db2.gz WUKIIIDCQACCHU-UHFFFAOYSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@H]1C(=O)NN[C@@H]1C1CCCC1 575553113 352647807 /nfs/dbraw/zinc/64/78/07/352647807.db2.gz VJUGTAJFMQEXCO-SVRRBLITSA-N 0 0 168.240 0.816 10 0 ACAERN NN=c1nccc(C2(Cl)CC2)[nH]1 575553077 352647847 /nfs/dbraw/zinc/64/78/47/352647847.db2.gz NGWGMTVHDJUEFT-UHFFFAOYSA-N 0 0 184.630 0.990 10 0 ACAERN C[C@H]1C[C@@H]1C1CC(=O)NC(=O)C1 575553309 352647854 /nfs/dbraw/zinc/64/78/54/352647854.db2.gz WXUVEKQKNDOGGD-FSPLSTOPSA-N 0 0 167.208 0.695 10 0 ACAERN CC[C@H](C)[C@@H]1NNC(=O)[C@H]1C 575553163 352647950 /nfs/dbraw/zinc/64/79/50/352647950.db2.gz WEPIVUCZVBSBNC-ACZMJKKPSA-N 0 0 156.229 0.672 10 0 ACAERN C[C@@H]1C[C@@H]1C[C@H]1CC(=O)NC1=O 575553301 352647860 /nfs/dbraw/zinc/64/78/60/352647860.db2.gz WPDLNIZPOPHYSH-QYNIQEEDSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1CNC(=O)C1 575553125 352647869 /nfs/dbraw/zinc/64/78/69/352647869.db2.gz VNAJQIKIGGXIEN-VQVTYTSYSA-N 0 0 139.198 0.779 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1C1CCCC1 575553112 352647875 /nfs/dbraw/zinc/64/78/75/352647875.db2.gz VJUGTAJFMQEXCO-POYBYMJQSA-N 0 0 168.240 0.816 10 0 ACAERN C[C@@H]1C[C@H]1C[C@@H]1CC(=O)NC1=O 575553295 352647880 /nfs/dbraw/zinc/64/78/80/352647880.db2.gz WPDLNIZPOPHYSH-DSYKOEDSSA-N 0 0 167.208 0.695 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1CC(=O)NC(=O)[C@@H]1C 575553129 352647896 /nfs/dbraw/zinc/64/78/96/352647896.db2.gz VSVYBBKZZGHWSM-OOJXKGFFSA-N 0 0 181.235 0.941 10 0 ACAERN CC1(C)CC(CNN)C1 575553109 352647900 /nfs/dbraw/zinc/64/79/00/352647900.db2.gz PPXGYFXWJBTGTC-UHFFFAOYSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@H]1C(=O)NN[C@H]1C1CCCC1 575553111 352647908 /nfs/dbraw/zinc/64/79/08/352647908.db2.gz VJUGTAJFMQEXCO-HTRCEHHLSA-N 0 0 168.240 0.816 10 0 ACAERN CC1CC([C@H](C)NN)C1 575553155 352647957 /nfs/dbraw/zinc/64/79/57/352647957.db2.gz RIBGUMIASROCOX-HUDPQJTASA-N 0 0 128.219 0.884 10 0 ACAERN Fc1nccc(Sc2nc[nH]n2)n1 575553502 352648252 /nfs/dbraw/zinc/64/82/52/352648252.db2.gz VEKYHTVCJDFUEF-UHFFFAOYSA-N 0 0 197.198 0.885 10 0 ACAERN CC1(C)C[C@]1(C)CNN 575553451 352648253 /nfs/dbraw/zinc/64/82/53/352648253.db2.gz ZVOGQWLJAWFZLJ-SSDOTTSWSA-N 0 0 128.219 0.886 10 0 ACAERN CCC(C)(C)[C@H]1CC(=O)NN1 575553393 352648266 /nfs/dbraw/zinc/64/82/66/352648266.db2.gz YEPDCDVPMBEFLY-ZCFIWIBFSA-N 0 0 156.229 0.816 10 0 ACAERN Nc1cccc2c1CCN(C=O)C2 575553384 352648299 /nfs/dbraw/zinc/64/82/99/352648299.db2.gz YWIXXTXGWNYICA-UHFFFAOYSA-N 0 0 176.219 0.783 10 0 ACAERN CC[C@]1(C2CC2)NNC(=O)[C@@H]1C 575553403 352648329 /nfs/dbraw/zinc/64/83/29/352648329.db2.gz YGGUPUZKMALUNS-RCOVLWMOSA-N 0 0 168.240 0.816 10 0 ACAERN C[C@@H](NN)[C@@H]1CC12CC2 575553350 352648345 /nfs/dbraw/zinc/64/83/45/352648345.db2.gz XWWHOFGAGSRVFW-RITPCOANSA-N 0 0 126.203 0.638 10 0 ACAERN NNC[C@@H]1CC12CC2 575553383 352648372 /nfs/dbraw/zinc/64/83/72/352648372.db2.gz YQYKAZFZQAEHTL-YFKPBYRVSA-N 0 0 112.176 0.250 10 0 ACAERN CC[C@@]1(C2CC2)NNC(=O)[C@H]1C 575553400 352648388 /nfs/dbraw/zinc/64/83/88/352648388.db2.gz YGGUPUZKMALUNS-HZGVNTEJSA-N 0 0 168.240 0.816 10 0 ACAERN C[C@@H](NN)[C@H]1CC12CC2 575553349 352648396 /nfs/dbraw/zinc/64/83/96/352648396.db2.gz XWWHOFGAGSRVFW-PHDIDXHHSA-N 0 0 126.203 0.638 10 0 ACAERN NNC[C@H]1CC12CC2 575553381 352648465 /nfs/dbraw/zinc/64/84/65/352648465.db2.gz YQYKAZFZQAEHTL-RXMQYKEDSA-N 0 0 112.176 0.250 10 0 ACAERN CC1(C)C[C@@]1(C)CNN 575553452 352648469 /nfs/dbraw/zinc/64/84/69/352648469.db2.gz ZVOGQWLJAWFZLJ-ZETCQYMHSA-N 0 0 128.219 0.886 10 0 ACAERN C[C@H](NN)[C@@H]1CC12CC2 575553351 352648486 /nfs/dbraw/zinc/64/84/86/352648486.db2.gz XWWHOFGAGSRVFW-WDSKDSINSA-N 0 0 126.203 0.638 10 0 ACAERN CC[C@@]1(C2CC2)NNC(=O)[C@@H]1C 575553401 352648563 /nfs/dbraw/zinc/64/85/63/352648563.db2.gz YGGUPUZKMALUNS-IMTBSYHQSA-N 0 0 168.240 0.816 10 0 ACAERN CCC(C)(C)[C@@H]1CC(=O)NN1 575553392 352648571 /nfs/dbraw/zinc/64/85/71/352648571.db2.gz YEPDCDVPMBEFLY-LURJTMIESA-N 0 0 156.229 0.816 10 0 ACAERN CC[C@]1(C2CC2)NNC(=O)[C@H]1C 575553402 352648576 /nfs/dbraw/zinc/64/85/76/352648576.db2.gz YGGUPUZKMALUNS-MUWHJKNJSA-N 0 0 168.240 0.816 10 0 ACAERN C[C@]1(CC2CC2)CC(=O)NN1 575553529 352649116 /nfs/dbraw/zinc/64/91/16/352649116.db2.gz ZTORVZJIWNHOQA-QMMMGPOBSA-N 0 0 154.213 0.570 10 0 ACAERN C[C@@]1(CC2CC2)CC(=O)NN1 575553528 352649149 /nfs/dbraw/zinc/64/91/49/352649149.db2.gz ZTORVZJIWNHOQA-MRVPVSSYSA-N 0 0 154.213 0.570 10 0 ACAERN O=c1[nH]ccn1C[C@]12COC[C@H]1C2 575553539 352649155 /nfs/dbraw/zinc/64/91/55/352649155.db2.gz WWUYXWVLLWCJEC-VXNVDRBHSA-N 0 0 180.207 0.625 10 0 ACAERN O=c1[nH]ccn1C[C@@]12COC[C@@H]1C2 575553537 352649175 /nfs/dbraw/zinc/64/91/75/352649175.db2.gz WWUYXWVLLWCJEC-CBAPKCEASA-N 0 0 180.207 0.625 10 0 ACAERN Nc1cccc2c1N(C=O)CC2 575553815 352649969 /nfs/dbraw/zinc/64/99/69/352649969.db2.gz JLBMUOYRTCGWHW-UHFFFAOYSA-N 0 0 162.192 0.788 10 0 ACAERN C/C=C/C(=O)N1CCC(=O)C1 575553895 352650497 /nfs/dbraw/zinc/65/04/97/352650497.db2.gz AHLHWNWIIQIVOE-NSCUHMNNSA-N 0 0 153.181 0.364 10 0 ACAERN CNc1cc(N)nc2cc(C)nn12 575554226 352651698 /nfs/dbraw/zinc/65/16/98/352651698.db2.gz PJQFWCLKMJRRRZ-UHFFFAOYSA-N 0 0 177.211 0.662 10 0 ACAERN CC1(C)CN(c2nn[nH]n2)C1(C)C 575554188 352651837 /nfs/dbraw/zinc/65/18/37/352651837.db2.gz AMGGJOCSGHVAHV-UHFFFAOYSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@@H]1C(=O)NN[C@@]1(C)C1CCC1 575554392 352652265 /nfs/dbraw/zinc/65/22/65/352652265.db2.gz BBZNNYSYOMICDQ-HZGVNTEJSA-N 0 0 168.240 0.816 10 0 ACAERN C[C@H]1C(=O)NN[C@@]1(C)C1CCC1 575554393 352652276 /nfs/dbraw/zinc/65/22/76/352652276.db2.gz BBZNNYSYOMICDQ-IMTBSYHQSA-N 0 0 168.240 0.816 10 0 ACAERN O=C1C[C@@]2(CCCC23CC3)C(=O)N1 575554320 352652315 /nfs/dbraw/zinc/65/23/15/352652315.db2.gz ACZSBYBRSYMXSW-JTQLQIEISA-N 0 0 179.219 0.983 10 0 ACAERN C[C@H]1C(=O)NNC12CCCCC2 575554481 352652410 /nfs/dbraw/zinc/65/24/10/352652410.db2.gz FAGGGTTVSVJVOM-ZETCQYMHSA-N 0 0 168.240 0.960 10 0 ACAERN C[C@@H]1C(=O)NN[C@]1(C)C1CCC1 575554395 352652438 /nfs/dbraw/zinc/65/24/38/352652438.db2.gz BBZNNYSYOMICDQ-MUWHJKNJSA-N 0 0 168.240 0.816 10 0 ACAERN C[C@H]1C(=O)NN[C@]1(C)C1CCC1 575554396 352652446 /nfs/dbraw/zinc/65/24/46/352652446.db2.gz BBZNNYSYOMICDQ-RCOVLWMOSA-N 0 0 168.240 0.816 10 0 ACAERN C[C@@H]1CC[C@@]2(CC(=O)NN2)C1 575554423 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352665226 /nfs/dbraw/zinc/66/52/26/352665226.db2.gz JZVFQTFQJMRKNQ-SECBINFHSA-N 0 0 182.223 0.727 10 0 ACAERN CC1(C)C[C@]1(C)N1CC(=O)NC1=O 575557666 352665231 /nfs/dbraw/zinc/66/52/31/352665231.db2.gz JZVFQTFQJMRKNQ-VIFPVBQESA-N 0 0 182.223 0.727 10 0 ACAERN O=C1C/C(=C\[C@@H]2CC23CC3)C(=O)N1 575557602 352665238 /nfs/dbraw/zinc/66/52/38/352665238.db2.gz IKMYMILNXXTQCX-XUTFHDRNSA-N 0 0 177.203 0.759 10 0 ACAERN C[C@@H]1C(=O)NN[C@@]12CCC2(C)C 575557712 352665244 /nfs/dbraw/zinc/66/52/44/352665244.db2.gz IPCMUHHUNPGEAZ-MUWHJKNJSA-N 0 0 168.240 0.816 10 0 ACAERN O=C1C/C(=C/[C@@H]2CC23CC3)C(=O)N1 575557594 352665249 /nfs/dbraw/zinc/66/52/49/352665249.db2.gz IKMYMILNXXTQCX-FXHNIGACSA-N 0 0 177.203 0.759 10 0 ACAERN Cc1c(CC2(F)CNC2)cnn1C 575557790 352665665 /nfs/dbraw/zinc/66/56/65/352665665.db2.gz KAWQDBCHVCYJAP-UHFFFAOYSA-N 0 0 183.230 0.583 10 0 ACAERN O=C1NCC[C@@H]1C[C@@H]1CCCOC1 575558125 352666967 /nfs/dbraw/zinc/66/69/67/352666967.db2.gz LZWDNMKEORUQNH-DTWKUNHWSA-N 0 0 183.251 0.939 10 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/nfs/dbraw/zinc/66/76/89/352667689.db2.gz NIHFMZDETFECKD-JKMUOGBPSA-N 0 0 172.228 0.051 10 0 ACAERN CO[C@H](C)[C@@]1(C)NNC(=O)[C@@H]1C 575558293 352667718 /nfs/dbraw/zinc/66/77/18/352667718.db2.gz NIHFMZDETFECKD-BBVRLYRLSA-N 0 0 172.228 0.051 10 0 ACAERN O=C1COC[C@H]([C@H]2CC23CC3)N1 575558307 352667733 /nfs/dbraw/zinc/66/77/33/352667733.db2.gz NRNPLFXAKOIBRM-RNFRBKRXSA-N 0 0 167.208 0.302 10 0 ACAERN CO[C@H](C)[C@]1(C)NNC(=O)[C@@H]1C 575558297 352667740 /nfs/dbraw/zinc/66/77/40/352667740.db2.gz NIHFMZDETFECKD-SHYZEUOFSA-N 0 0 172.228 0.051 10 0 ACAERN C[C@@H]1C(=O)NN[C@]12CC[C@H]1C[C@H]12 575558322 352667766 /nfs/dbraw/zinc/66/77/66/352667766.db2.gz NWBYKNSOOKBNPN-JVZYCSMKSA-N 0 0 166.224 0.426 10 0 ACAERN O=C1COC[C@H]([C@@H]2CC23CC3)N1 575558303 352667885 /nfs/dbraw/zinc/66/78/85/352667885.db2.gz NRNPLFXAKOIBRM-NKWVEPMBSA-N 0 0 167.208 0.302 10 0 ACAERN C[C@@H]1COC[C@@H]1[C@H](C)NN 575569460 352720426 /nfs/dbraw/zinc/72/04/26/352720426.db2.gz JZCIIVKHSXJAKR-VQVTYTSYSA-N 0 0 144.218 0.121 10 0 ACAERN C[C@H](CF)N1C(=O)CCCNC1=O 575558368 352668291 /nfs/dbraw/zinc/66/82/91/352668291.db2.gz OMNGBSXCCXAKAR-ZCFIWIBFSA-N 0 0 188.202 0.676 10 0 ACAERN C[C@H]1C[C@]1(C)N1CC(=O)NC1=O 575558375 352668314 /nfs/dbraw/zinc/66/83/14/352668314.db2.gz ORPMZOMDWCVVQH-XNCJUZBTSA-N 0 0 168.196 0.337 10 0 ACAERN CC1(C)C[C@@]1(C)N1C(=O)CNC1=O 575558467 352668323 /nfs/dbraw/zinc/66/83/23/352668323.db2.gz RMOSTHYFHBAKGJ-SECBINFHSA-N 0 0 182.223 0.727 10 0 ACAERN NN=c1[nH]c(Cn2ccnn2)cs1 575558514 352668333 /nfs/dbraw/zinc/66/83/33/352668333.db2.gz JVYMQMSPWBVMHQ-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN CC1CN(Cc2nnsc2NN)C1 575558485 352668357 /nfs/dbraw/zinc/66/83/57/352668357.db2.gz IMCBFYBLYIOYFO-UHFFFAOYSA-N 0 0 199.283 0.275 10 0 ACAERN C[C@H]1CC(=O)N(CC2CC2)C(=O)N1 575558401 352668433 /nfs/dbraw/zinc/66/84/33/352668433.db2.gz QEOLDPALFXSXQB-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H](N1C(=O)CNC1=O)C1(C)CC1 575558396 352668475 /nfs/dbraw/zinc/66/84/75/352668475.db2.gz 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352676037 /nfs/dbraw/zinc/67/60/37/352676037.db2.gz UOETYRBABBYLPO-DSYKOEDSSA-N 0 0 155.197 0.157 10 0 ACAERN C[C@@H]1CSC[C@@]1([NH3+])c1cn(C)cn1 575560319 352676050 /nfs/dbraw/zinc/67/60/50/352676050.db2.gz IVIQJUODJZCRMU-APPZFPTMSA-N 0 0 197.307 0.957 10 0 ACAERN O=C1CCNC(=O)N1CC1CC1 575560395 352676367 /nfs/dbraw/zinc/67/63/67/352676367.db2.gz VSACNBVRAGCLHT-UHFFFAOYSA-N 0 0 168.196 0.338 10 0 ACAERN CC1(C)C[C@H]1[C@H]1CNC(=O)CO1 575560329 352676414 /nfs/dbraw/zinc/67/64/14/352676414.db2.gz VHODFFHAABTSPZ-NKWVEPMBSA-N 0 0 169.224 0.548 10 0 ACAERN C[C@@]1(CCNN)CC1(F)F 575560371 352676423 /nfs/dbraw/zinc/67/64/23/352676423.db2.gz YSMOARZDYNSKTB-RXMQYKEDSA-N 0 0 150.172 0.885 10 0 ACAERN CC1(C)C[C@H]1[C@@H]1CNC(=O)CO1 575560328 352676460 /nfs/dbraw/zinc/67/64/60/352676460.db2.gz VHODFFHAABTSPZ-BQBZGAKWSA-N 0 0 169.224 0.548 10 0 ACAERN Cn1cc(NCc2ccc[nH]2)nn1 575560333 352676590 /nfs/dbraw/zinc/67/65/90/352676590.db2.gz IVLLCPLIAZWSGF-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN 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/nfs/dbraw/zinc/67/84/12/352678412.db2.gz XVAWUSKCYJUGJR-UHFFFAOYSA-N 0 0 167.212 0.068 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H]1COCC(=O)N1 575560786 352678417 /nfs/dbraw/zinc/67/84/17/352678417.db2.gz YDMXNSHZQRSMEW-QYNIQEEDSA-N 0 0 155.197 0.157 10 0 ACAERN [NH3+][C@H]1CC[C@H](c2n[nH]c(=O)[n-]2)CC1 575560874 352678545 /nfs/dbraw/zinc/67/85/45/352678545.db2.gz WLZSZQGSITVHND-IZLXSQMJSA-N 0 0 182.227 0.495 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1COCC(=O)N1 575560784 352678564 /nfs/dbraw/zinc/67/85/64/352678564.db2.gz YDMXNSHZQRSMEW-DSYKOEDSSA-N 0 0 155.197 0.157 10 0 ACAERN C[C@H]1C[C@@]1(C)N1CCC(=O)NC1=O 575560816 352678604 /nfs/dbraw/zinc/67/86/04/352678604.db2.gz ZLASJZWUIWLXBG-IMTBSYHQSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H]1C[C@]1(C)N1CCC(=O)NC1=O 575560817 352678666 /nfs/dbraw/zinc/67/86/66/352678666.db2.gz ZLASJZWUIWLXBG-MUWHJKNJSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H]1C[C@@]1(C)N1CCC(=O)NC1=O 575560815 352678684 /nfs/dbraw/zinc/67/86/84/352678684.db2.gz ZLASJZWUIWLXBG-HZGVNTEJSA-N 0 0 182.223 0.727 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1COCC(=O)N1 575560787 352678687 /nfs/dbraw/zinc/67/86/87/352678687.db2.gz YDMXNSHZQRSMEW-VQVTYTSYSA-N 0 0 155.197 0.157 10 0 ACAERN C1C[C@H]2CCN(c3nn[nH]n3)[C@H]2C1 575560879 352678974 /nfs/dbraw/zinc/67/89/74/352678974.db2.gz DTUGQLKXRDSZGV-BQBZGAKWSA-N 0 0 179.227 0.579 10 0 ACAERN C[C@H]1COC[C@@H]1c1n[nH]c(=S)[nH]1 575560896 352679026 /nfs/dbraw/zinc/67/90/26/352679026.db2.gz HBIRYYGELPICRZ-WHFBIAKZSA-N 0 0 185.252 0.843 10 0 ACAERN C1C[C@H]2CCN(c3nn[nH]n3)[C@@H]2C1 575560881 352679062 /nfs/dbraw/zinc/67/90/62/352679062.db2.gz DTUGQLKXRDSZGV-NKWVEPMBSA-N 0 0 179.227 0.579 10 0 ACAERN C[C@@H]1COC[C@H]1c1n[nH]c(=S)[nH]1 575560892 352679067 /nfs/dbraw/zinc/67/90/67/352679067.db2.gz HBIRYYGELPICRZ-RFZPGFLSSA-N 0 0 185.252 0.843 10 0 ACAERN C1C[C@@H]2CCN(c3nn[nH]n3)[C@@H]2C1 575560885 352679079 /nfs/dbraw/zinc/67/90/79/352679079.db2.gz DTUGQLKXRDSZGV-RNFRBKRXSA-N 0 0 179.227 0.579 10 0 ACAERN Cn1cncc1-c1cn[nH]c(=O)c1 575561020 352679109 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575563390 352690238 /nfs/dbraw/zinc/69/02/38/352690238.db2.gz KPLJRNBAOFAKLH-POYBYMJQSA-N 0 0 173.212 0.358 10 0 ACAERN C[C@@H]1COCC[C@]12NNC(=O)[C@H]2C 575563401 352690248 /nfs/dbraw/zinc/69/02/48/352690248.db2.gz ZZMOSRAUUHVSFM-BHNWBGBOSA-N 0 0 184.239 0.052 10 0 ACAERN CC1(C)C[C@@]2(CCO1)CC(=O)NN2 575563363 352690257 /nfs/dbraw/zinc/69/02/57/352690257.db2.gz YHBOZPOCCZMLHV-SECBINFHSA-N 0 0 184.239 0.339 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])[C@@H]1CCCCO1 575563392 352690277 /nfs/dbraw/zinc/69/02/77/352690277.db2.gz KPLJRNBAOFAKLH-XPUUQOCRSA-N 0 0 173.212 0.358 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])[C@H]1CCCCO1 575563389 352690310 /nfs/dbraw/zinc/69/03/10/352690310.db2.gz KPLJRNBAOFAKLH-HTRCEHHLSA-N 0 0 173.212 0.358 10 0 ACAERN CSC1([C@@H]2CC(=O)NN2)CCC1 575563272 352690326 /nfs/dbraw/zinc/69/03/26/352690326.db2.gz VFAIJSLGKJKGHA-LURJTMIESA-N 0 0 186.280 0.665 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])[C@H]1CCCCO1 575563391 352690330 /nfs/dbraw/zinc/69/03/30/352690330.db2.gz 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352691689 /nfs/dbraw/zinc/69/16/89/352691689.db2.gz PSSWHIIJAWKDJT-SVRRBLITSA-N 0 0 199.275 0.682 10 0 ACAERN NNC[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 575563737 352692031 /nfs/dbraw/zinc/69/20/31/352692031.db2.gz SYOFURJSDKDILF-FPFOFBBKSA-N 0 0 162.183 0.741 10 0 ACAERN CS[C@H]1CC[C@H]1N1CC(=O)CC1=O 575563685 352692051 /nfs/dbraw/zinc/69/20/51/352692051.db2.gz QOSCZVVUUZAEKM-SFYZADRCSA-N 0 0 199.275 0.682 10 0 ACAERN C[C@]1(O)CCCC[C@@H]1NN 575563790 352692111 /nfs/dbraw/zinc/69/21/11/352692111.db2.gz UZLBAAPPMGFVTN-BQBZGAKWSA-N 0 0 144.218 0.143 10 0 ACAERN CS[C@H]1CC[C@@H]1N1CC(=O)CC1=O 575563686 352692158 /nfs/dbraw/zinc/69/21/58/352692158.db2.gz QOSCZVVUUZAEKM-YUMQZZPRSA-N 0 0 199.275 0.682 10 0 ACAERN O=C(c1cn[nH]n1)N1CC[C@@H]2C[C@@H]21 575563680 352692209 /nfs/dbraw/zinc/69/22/09/352692209.db2.gz QLZWBAZRSRKVCZ-VDTYLAMSSA-N 0 0 178.195 0.039 10 0 ACAERN COC1CC([C@@H](C)NN)C1 575563729 352692214 /nfs/dbraw/zinc/69/22/14/352692214.db2.gz SMPJMCMEWWUGJN-GRQBKTHUSA-N 0 0 144.218 0.263 10 0 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/nfs/dbraw/zinc/69/29/63/352692963.db2.gz WQJAEBOKZZTAFQ-UHFFFAOYSA-N 0 0 154.217 0.944 10 0 ACAERN C[C@@H]1COC[C@H]1Nc1cn(C)nn1 575563857 352692994 /nfs/dbraw/zinc/69/29/94/352692994.db2.gz XHSDNSQDIXJMFW-RNFRBKRXSA-N 0 0 182.227 0.262 10 0 ACAERN Cn1[nH]c([C@]2(C)CC2(C)C)nc1=N 575563814 352692999 /nfs/dbraw/zinc/69/29/99/352692999.db2.gz WHSJXHAOBPIIOC-VIFPVBQESA-N 0 0 180.255 0.915 10 0 ACAERN CCOC1CCC(NN)CC1 575563815 352693020 /nfs/dbraw/zinc/69/30/20/352693020.db2.gz WLYYZOXWUDXSBP-UHFFFAOYSA-N 0 0 158.245 0.797 10 0 ACAERN Cn1[nH]c([C@@]2(C)CC2(C)C)nc1=N 575563813 352693040 /nfs/dbraw/zinc/69/30/40/352693040.db2.gz WHSJXHAOBPIIOC-SECBINFHSA-N 0 0 180.255 0.915 10 0 ACAERN Cn1cc(NC2CSC2)nn1 575563803 352693049 /nfs/dbraw/zinc/69/30/49/352693049.db2.gz VKZKBJDYNQNTDP-UHFFFAOYSA-N 0 0 170.241 0.342 10 0 ACAERN Cc1c(NC2CC2)nnn1C 575563810 352693073 /nfs/dbraw/zinc/69/30/73/352693073.db2.gz VZXMVNPAIZRENN-UHFFFAOYSA-N 0 0 152.201 0.698 10 0 ACAERN C[C@H]1COC[C@@H]1Nc1cn(C)nn1 575563855 352693093 /nfs/dbraw/zinc/69/30/93/352693093.db2.gz XHSDNSQDIXJMFW-BQBZGAKWSA-N 0 0 182.227 0.262 10 0 ACAERN CC1(C)C[C@@]1(C)N1CC(=O)CC1=O 575563865 352693096 /nfs/dbraw/zinc/69/30/96/352693096.db2.gz XLXDIPOLECWNNL-SNVBAGLBSA-N 0 0 181.235 0.976 10 0 ACAERN Cn1ncnc1[C@@H](N)c1ccsn1 575563928 352693463 /nfs/dbraw/zinc/69/34/63/352693463.db2.gz WSIJSBHIJFFZHX-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN Cn1ncnc1[C@H](N)c1ccsn1 575563929 352693490 /nfs/dbraw/zinc/69/34/90/352693490.db2.gz WSIJSBHIJFFZHX-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN CC1(C)C[C@@]1(C)N1CCC(=O)C1=O 575563949 352693554 /nfs/dbraw/zinc/69/35/54/352693554.db2.gz ZTVMJTCEKJQUIT-SNVBAGLBSA-N 0 0 181.235 0.976 10 0 ACAERN CO[C@H]1C[C@H](N2CCC(=O)CC2)C1 575563970 352693772 /nfs/dbraw/zinc/69/37/72/352693772.db2.gz XPSKROIMWKXNEP-CZMCAQCFSA-N 0 0 183.251 0.829 10 0 ACAERN CC1(C)C[C@]1(C)N1CCC(=O)C1=O 575563948 352693775 /nfs/dbraw/zinc/69/37/75/352693775.db2.gz ZTVMJTCEKJQUIT-JTQLQIEISA-N 0 0 181.235 0.976 10 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352710802 /nfs/dbraw/zinc/71/08/02/352710802.db2.gz OMAQUGDSJGCESX-VXNVDRBHSA-N 0 0 184.239 0.196 10 0 ACAERN CC1(C)C[C@@H]1[C@@H]1NC(=S)NC1=O 575567293 352710809 /nfs/dbraw/zinc/71/08/09/352710809.db2.gz QFUDFALKOBVGMM-UHNVWZDZSA-N 0 0 184.264 0.405 10 0 ACAERN C[C@@H]1C(=O)NN[C@@]12CCCOCC2 575567375 352711235 /nfs/dbraw/zinc/71/12/35/352711235.db2.gz TWQSSVCIXPFMJK-VXNVDRBHSA-N 0 0 184.239 0.196 10 0 ACAERN CC[C@]1(C(=O)[O-])C[C@@H](F)C[NH2+]1 575567351 352711266 /nfs/dbraw/zinc/71/12/66/352711266.db2.gz RSUAWYAKIZGRJD-IYSWYEEDSA-N 0 0 161.176 0.551 10 0 ACAERN C[C@H]1C(=O)NN[C@@]12CCCOCC2 575567374 352711271 /nfs/dbraw/zinc/71/12/71/352711271.db2.gz TWQSSVCIXPFMJK-IONNQARKSA-N 0 0 184.239 0.196 10 0 ACAERN CC[C@@]1(C(=O)[O-])C[C@@H](F)C[NH2+]1 575567352 352711318 /nfs/dbraw/zinc/71/13/18/352711318.db2.gz RSUAWYAKIZGRJD-VDTYLAMSSA-N 0 0 161.176 0.551 10 0 ACAERN CC[C@@]1(C(=O)[O-])C[C@H](F)C[NH2+]1 575567350 352711331 /nfs/dbraw/zinc/71/13/31/352711331.db2.gz RSUAWYAKIZGRJD-FSPLSTOPSA-N 0 0 161.176 0.551 10 0 ACAERN CC[C@]1(C(=O)[O-])C[C@H](F)C[NH2+]1 575567348 352711351 /nfs/dbraw/zinc/71/13/51/352711351.db2.gz RSUAWYAKIZGRJD-CAHLUQPWSA-N 0 0 161.176 0.551 10 0 ACAERN C[C@@H]1C(=O)NN[C@]12CCCOCC2 575567370 352711373 /nfs/dbraw/zinc/71/13/73/352711373.db2.gz TWQSSVCIXPFMJK-APPZFPTMSA-N 0 0 184.239 0.196 10 0 ACAERN C[C@@H]1C(=O)NN[C@@H]1[C@H]1CCSC1 575567393 352711380 /nfs/dbraw/zinc/71/13/80/352711380.db2.gz VCZUMRKZTISZPP-ACZMJKKPSA-N 0 0 186.280 0.379 10 0 ACAERN C[C@H]1C(=O)NN[C@]12CCCOCC2 575567372 352711395 /nfs/dbraw/zinc/71/13/95/352711395.db2.gz TWQSSVCIXPFMJK-CBAPKCEASA-N 0 0 184.239 0.196 10 0 ACAERN C[C@H]1CN(c2nn[nH]n2)C[C@H](C)S1 575567335 352711440 /nfs/dbraw/zinc/71/14/40/352711440.db2.gz YWFXSFFBZDQGJD-WDSKDSINSA-N 0 0 199.283 0.530 10 0 ACAERN Nc1cn(C[C@H]2CCCOC2)nn1 575567416 352711466 /nfs/dbraw/zinc/71/14/66/352711466.db2.gz JASNCYLEXCEDCM-SSDOTTSWSA-N 0 0 182.227 0.287 10 0 ACAERN Nc1cn(C[C@@H]2CCCOC2)nn1 575567417 352711490 /nfs/dbraw/zinc/71/14/90/352711490.db2.gz JASNCYLEXCEDCM-ZETCQYMHSA-N 0 0 182.227 0.287 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1[C@H]1CCSC1 575567395 352711492 /nfs/dbraw/zinc/71/14/92/352711492.db2.gz VCZUMRKZTISZPP-LYFYHCNISA-N 0 0 186.280 0.379 10 0 ACAERN O=C1CCCN(CC2(O)CCC2)C1 575567546 352711978 /nfs/dbraw/zinc/71/19/78/352711978.db2.gz YJQIOXGMNSOMAT-UHFFFAOYSA-N 0 0 183.251 0.566 10 0 ACAERN C[C@@H]1C(=O)NN[C@@H]1[C@@H]1CCSC1 575567579 352712049 /nfs/dbraw/zinc/71/20/49/352712049.db2.gz VCZUMRKZTISZPP-XVMARJQXSA-N 0 0 186.280 0.379 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1[C@@H]1CCSC1 575567577 352712115 /nfs/dbraw/zinc/71/21/15/352712115.db2.gz VCZUMRKZTISZPP-RRKCRQDMSA-N 0 0 186.280 0.379 10 0 ACAERN CC1(N2CC(=O)NC2=O)CC=CC1 575567675 352712530 /nfs/dbraw/zinc/71/25/30/352712530.db2.gz XERUUQFFTALVJK-UHFFFAOYSA-N 0 0 180.207 0.647 10 0 ACAERN O=C1CN(C2(C(F)F)CC2)C(=O)N1 575567614 352712675 /nfs/dbraw/zinc/71/26/75/352712675.db2.gz VQMGKZJIYAHGFD-UHFFFAOYSA-N 0 0 190.149 0.336 10 0 ACAERN C[C@]1([C@H]2CCCCO2)CC(=O)NN1 575567747 352713083 /nfs/dbraw/zinc/71/30/83/352713083.db2.gz YCSIXATZAINIDA-VXNVDRBHSA-N 0 0 184.239 0.339 10 0 ACAERN C[C@@]1([C@@H]2CCCCO2)CC(=O)NN1 575567740 352713143 /nfs/dbraw/zinc/71/31/43/352713143.db2.gz YCSIXATZAINIDA-CBAPKCEASA-N 0 0 184.239 0.339 10 0 ACAERN C[C@@]1([C@H]2CCCCO2)CC(=O)NN1 575567737 352713161 /nfs/dbraw/zinc/71/31/61/352713161.db2.gz YCSIXATZAINIDA-APPZFPTMSA-N 0 0 184.239 0.339 10 0 ACAERN O=C([O-])[C@@]1(C2CCC2)C[C@@H](F)C[NH2+]1 575567803 352713227 /nfs/dbraw/zinc/71/32/27/352713227.db2.gz YVWCYLPKJGJMRX-APPZFPTMSA-N 0 0 187.214 0.941 10 0 ACAERN O=C([O-])[C@]1(C2CCC2)C[C@@H](F)C[NH2+]1 575567815 352713281 /nfs/dbraw/zinc/71/32/81/352713281.db2.gz YVWCYLPKJGJMRX-VXNVDRBHSA-N 0 0 187.214 0.941 10 0 ACAERN O=C([O-])[C@]1(C2CCC2)C[C@H](F)C[NH2+]1 575567809 352713331 /nfs/dbraw/zinc/71/33/31/352713331.db2.gz YVWCYLPKJGJMRX-IONNQARKSA-N 0 0 187.214 0.941 10 0 ACAERN O=C([O-])[C@@]1(C2CCC2)C[C@H](F)C[NH2+]1 575567805 352713432 /nfs/dbraw/zinc/71/34/32/352713432.db2.gz YVWCYLPKJGJMRX-CBAPKCEASA-N 0 0 187.214 0.941 10 0 ACAERN CC(C)[C@@]1(C2CC2)NC(=S)NC1=O 575567770 352713440 /nfs/dbraw/zinc/71/34/40/352713440.db2.gz YFKWDZRSWAPGBU-VIFPVBQESA-N 0 0 198.291 0.796 10 0 ACAERN C[C@]1([C@@H]2CCCCO2)CC(=O)NN1 575567744 352713445 /nfs/dbraw/zinc/71/34/45/352713445.db2.gz YCSIXATZAINIDA-IONNQARKSA-N 0 0 184.239 0.339 10 0 ACAERN CC(C)[C@]1(C2CC2)NC(=S)NC1=O 575567760 352713472 /nfs/dbraw/zinc/71/34/72/352713472.db2.gz YFKWDZRSWAPGBU-SECBINFHSA-N 0 0 198.291 0.796 10 0 ACAERN Cn1ncc([C@@](C)(N)C(F)F)n1 575567953 352713876 /nfs/dbraw/zinc/71/38/76/352713876.db2.gz AVFYPIVINIKPBX-ZCFIWIBFSA-N 0 0 176.170 0.254 10 0 ACAERN Cn1ncc([C@](C)(N)C(F)(F)F)n1 575568043 352714514 /nfs/dbraw/zinc/71/45/14/352714514.db2.gz BSOIEQGDUUUSGK-YFKPBYRVSA-N 0 0 194.160 0.551 10 0 ACAERN C[C@@H]1C(=O)NN[C@@]1(C)[C@H]1CCCO1 575567911 352713695 /nfs/dbraw/zinc/71/36/95/352713695.db2.gz ZVFPWRZSKKUZNB-ZXFLCMHBSA-N 0 0 184.239 0.195 10 0 ACAERN C[C@@H]1C(=O)NN[C@]1(C)[C@H]1CCCO1 575567897 352713728 /nfs/dbraw/zinc/71/37/28/352713728.db2.gz ZVFPWRZSKKUZNB-BHNWBGBOSA-N 0 0 184.239 0.195 10 0 ACAERN C[C@@H]1C(=O)NN[C@@]1(C)[C@@H]1CCCO1 575567903 352713733 /nfs/dbraw/zinc/71/37/33/352713733.db2.gz ZVFPWRZSKKUZNB-BKPPORCPSA-N 0 0 184.239 0.195 10 0 ACAERN C[C@@H]1C(=O)NN[C@]1(C)[C@@H]1CCCO1 575567908 352713892 /nfs/dbraw/zinc/71/38/92/352713892.db2.gz ZVFPWRZSKKUZNB-FJXKBIBVSA-N 0 0 184.239 0.195 10 0 ACAERN Cn1ncc([C@](C)(N)C(F)F)n1 575567949 352713983 /nfs/dbraw/zinc/71/39/83/352713983.db2.gz AVFYPIVINIKPBX-LURJTMIESA-N 0 0 176.170 0.254 10 0 ACAERN O=c1[nH]ccnc1-c1cncs1 575567899 352714094 /nfs/dbraw/zinc/71/40/94/352714094.db2.gz CZXYBFIOKCZCDQ-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN Cn1ncc([C@@](C)(N)C(F)(F)F)n1 575568040 352714637 /nfs/dbraw/zinc/71/46/37/352714637.db2.gz BSOIEQGDUUUSGK-RXMQYKEDSA-N 0 0 194.160 0.551 10 0 ACAERN O=c1cnc(-c2cncs2)c[nH]1 575568000 352714437 /nfs/dbraw/zinc/71/44/37/352714437.db2.gz JLDVRIWHTBHZHH-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN Cn1cnc(-c2cnc[nH]c2=O)c1 575568057 352714569 /nfs/dbraw/zinc/71/45/69/352714569.db2.gz QTSLQLPOCNNGCA-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cn1nccc1-c1ncc(C=O)o1 575567977 352714648 /nfs/dbraw/zinc/71/46/48/352714648.db2.gz CQNGNXDNAVDEKE-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN O=c1ncccn1Cc1cc[nH]n1 575568098 352715304 /nfs/dbraw/zinc/71/53/04/352715304.db2.gz UUGRHESLORRALJ-UHFFFAOYSA-N 0 0 176.179 0.015 10 0 ACAERN O=Cc1nnc(-c2cn[nH]n2)s1 575568097 352715383 /nfs/dbraw/zinc/71/53/83/352715383.db2.gz NYGKYRBHUHGMDJ-UHFFFAOYSA-N 0 0 181.180 0.136 10 0 ACAERN C[C@@H]1C[C@]1(C)C(=O)c1nnnn1C 575568419 352716394 /nfs/dbraw/zinc/71/63/94/352716394.db2.gz DXXKIKPMUZEDGD-XRGYYRRGSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@H]1C[C@]1(C)C(=O)c1nnnn1C 575568418 352716529 /nfs/dbraw/zinc/71/65/29/352716529.db2.gz DXXKIKPMUZEDGD-XNCJUZBTSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@H](NN)[C@@H]1CCOC1(C)C 575568442 352716644 /nfs/dbraw/zinc/71/66/44/352716644.db2.gz ACLXCBAYAHWRIZ-BQBZGAKWSA-N 0 0 158.245 0.653 10 0 ACAERN C[C@H]1C[C@@]1(C)C(=O)c1nnnn1C 575568420 352716600 /nfs/dbraw/zinc/71/66/00/352716600.db2.gz DXXKIKPMUZEDGD-YLWLKBPMSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@@H]1C[C@@]1(C)C(=O)c1nnnn1C 575568417 352716716 /nfs/dbraw/zinc/71/67/16/352716716.db2.gz DXXKIKPMUZEDGD-SVGQVSJJSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@@H](NN)[C@@H]1CCOC1(C)C 575568458 352717059 /nfs/dbraw/zinc/71/70/59/352717059.db2.gz ACLXCBAYAHWRIZ-RQJHMYQMSA-N 0 0 158.245 0.653 10 0 ACAERN CN1CCC[C@H]1c1nc(CO)n[nH]1 575568534 352717120 /nfs/dbraw/zinc/71/71/20/352717120.db2.gz GBYNWZVOCKRJNX-LURJTMIESA-N 0 0 182.227 0.064 10 0 ACAERN C[C@H](NN)[C@H]1CCOC1(C)C 575568452 352717128 /nfs/dbraw/zinc/71/71/28/352717128.db2.gz ACLXCBAYAHWRIZ-NKWVEPMBSA-N 0 0 158.245 0.653 10 0 ACAERN CC1(C)COC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575568474 352717137 /nfs/dbraw/zinc/71/71/37/352717137.db2.gz CVUUSWBYDYTEPQ-RITPCOANSA-N 0 0 173.212 0.071 10 0 ACAERN CC1(C)COC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575568472 352717148 /nfs/dbraw/zinc/71/71/48/352717148.db2.gz CVUUSWBYDYTEPQ-NTSWFWBYSA-N 0 0 173.212 0.071 10 0 ACAERN Cc1c[nH]nc1-c1nnc(CO)s1 575568499 352717159 /nfs/dbraw/zinc/71/71/59/352717159.db2.gz DNJKFHUSZIAXNF-UHFFFAOYSA-N 0 0 196.235 0.729 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H]([NH3+])C(=O)[O-])C1 575568522 352717165 /nfs/dbraw/zinc/71/71/65/352717165.db2.gz FBXYUIIWTGQPFD-QYNIQEEDSA-N 0 0 157.213 0.835 10 0 ACAERN NN[C@@H]1CO[C@H](C2CC2)C1 575568477 352717169 /nfs/dbraw/zinc/71/71/69/352717169.db2.gz CVYGVNIHFJUBFQ-BQBZGAKWSA-N 0 0 142.202 0.017 10 0 ACAERN C[C@H]([C@H]([NH3+])C(=O)[O-])C1(C)CC1 575568546 352717170 /nfs/dbraw/zinc/71/71/70/352717170.db2.gz GJKHAXVFVYWTEC-RITPCOANSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]([C@H]([NH3+])C(=O)[O-])C1(C)CC1 575568548 352717184 /nfs/dbraw/zinc/71/71/84/352717184.db2.gz GJKHAXVFVYWTEC-WDSKDSINSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)COC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575568473 352717200 /nfs/dbraw/zinc/71/72/00/352717200.db2.gz CVUUSWBYDYTEPQ-PHDIDXHHSA-N 0 0 173.212 0.071 10 0 ACAERN C[C@@H]([C@@H]([NH3+])C(=O)[O-])C1(C)CC1 575568542 352717204 /nfs/dbraw/zinc/71/72/04/352717204.db2.gz GJKHAXVFVYWTEC-NTSWFWBYSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]([NH3+])C(=O)[O-])C1 575568518 352717213 /nfs/dbraw/zinc/71/72/13/352717213.db2.gz FBXYUIIWTGQPFD-DSYKOEDSSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)CC([C@@H]([NH3+])C(=O)[O-])C1 575568471 352717216 /nfs/dbraw/zinc/71/72/16/352717216.db2.gz BUBOLZZBCSXMLP-ZCFIWIBFSA-N 0 0 157.213 0.835 10 0 ACAERN NN[C@@H]1CO[C@@H](C2CC2)C1 575568483 352717219 /nfs/dbraw/zinc/71/72/19/352717219.db2.gz CVYGVNIHFJUBFQ-NKWVEPMBSA-N 0 0 142.202 0.017 10 0 ACAERN C[C@@H](NN)[C@H]1CCOC1(C)C 575568455 352717221 /nfs/dbraw/zinc/71/72/21/352717221.db2.gz ACLXCBAYAHWRIZ-RNFRBKRXSA-N 0 0 158.245 0.653 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]([NH3+])C(=O)[O-])C1 575568523 352717255 /nfs/dbraw/zinc/71/72/55/352717255.db2.gz FBXYUIIWTGQPFD-VQVTYTSYSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]([NH3+])C(=O)[O-])C1 575568520 352717263 /nfs/dbraw/zinc/71/72/63/352717263.db2.gz FBXYUIIWTGQPFD-FSDSQADBSA-N 0 0 157.213 0.835 10 0 ACAERN NN[C@H]1CO[C@@H](C2CC2)C1 575568486 352717268 /nfs/dbraw/zinc/71/72/68/352717268.db2.gz CVYGVNIHFJUBFQ-RNFRBKRXSA-N 0 0 142.202 0.017 10 0 ACAERN CN1CCC[C@@H]1c1nc(CO)n[nH]1 575568535 352717332 /nfs/dbraw/zinc/71/73/32/352717332.db2.gz GBYNWZVOCKRJNX-ZCFIWIBFSA-N 0 0 182.227 0.064 10 0 ACAERN NN[C@H]1CO[C@H](C2CC2)C1 575568489 352717357 /nfs/dbraw/zinc/71/73/57/352717357.db2.gz CVYGVNIHFJUBFQ-RQJHMYQMSA-N 0 0 142.202 0.017 10 0 ACAERN CCNC(=O)N1CC2(COC2)C1 575568460 352717348 /nfs/dbraw/zinc/71/73/48/352717348.db2.gz AFKFTLADCSCIFU-UHFFFAOYSA-N 0 0 170.212 0.048 10 0 ACAERN C[C@H]([C@@H]([NH3+])C(=O)[O-])C1(C)CC1 575568544 352717354 /nfs/dbraw/zinc/71/73/54/352717354.db2.gz GJKHAXVFVYWTEC-PHDIDXHHSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)COC[C@H]1[C@H]([NH3+])C(=O)[O-] 575568476 352717366 /nfs/dbraw/zinc/71/73/66/352717366.db2.gz CVUUSWBYDYTEPQ-WDSKDSINSA-N 0 0 173.212 0.071 10 0 ACAERN C[C@@H](N[C@H]1CNOC1)C(F)F 575568719 352717822 /nfs/dbraw/zinc/71/78/22/352717822.db2.gz GBYYCCCXBCVYAW-UHNVWZDZSA-N 0 0 166.171 0.133 10 0 ACAERN C[C@H](N[C@@H]1CNOC1)C(F)F 575568699 352717873 /nfs/dbraw/zinc/71/78/73/352717873.db2.gz GBYYCCCXBCVYAW-CRCLSJGQSA-N 0 0 166.171 0.133 10 0 ACAERN C[C@@H](N[C@@H]1CNOC1)C(F)F 575568709 352717925 /nfs/dbraw/zinc/71/79/25/352717925.db2.gz GBYYCCCXBCVYAW-RFZPGFLSSA-N 0 0 166.171 0.133 10 0 ACAERN C[C@H](N[C@H]1CNOC1)C(F)F 575568722 352717941 /nfs/dbraw/zinc/71/79/41/352717941.db2.gz GBYYCCCXBCVYAW-WHFBIAKZSA-N 0 0 166.171 0.133 10 0 ACAERN C[C@H]1C(=O)NC[C@@H]1c1cnccn1 575568855 352718471 /nfs/dbraw/zinc/71/84/71/352718471.db2.gz CPDILHNKSGRIQC-RQJHMYQMSA-N 0 0 177.207 0.326 10 0 ACAERN Cc1ccc(N[C@H]2CNOC2)cn1 575568851 352718493 /nfs/dbraw/zinc/71/84/93/352718493.db2.gz GIOOBULLUUENCG-VIFPVBQESA-N 0 0 179.223 0.705 10 0 ACAERN Cc1ccc(N[C@@H]2CNOC2)cn1 575568845 352718518 /nfs/dbraw/zinc/71/85/18/352718518.db2.gz GIOOBULLUUENCG-SECBINFHSA-N 0 0 179.223 0.705 10 0 ACAERN C[C@H]1C(=O)NC[C@H]1c1cnccn1 575568850 352718550 /nfs/dbraw/zinc/71/85/50/352718550.db2.gz CPDILHNKSGRIQC-RNFRBKRXSA-N 0 0 177.207 0.326 10 0 ACAERN C[C@@H]1C(=O)NC[C@@H]1c1cnccn1 575568848 352718583 /nfs/dbraw/zinc/71/85/83/352718583.db2.gz CPDILHNKSGRIQC-BQBZGAKWSA-N 0 0 177.207 0.326 10 0 ACAERN O=Cc1cnc(-c2ccncn2)o1 575568854 352718585 /nfs/dbraw/zinc/71/85/85/352718585.db2.gz GMGBEMIMJIYGLD-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN CC(C)(O)Cn1ncc(Cl)c1N 575568830 352718622 /nfs/dbraw/zinc/71/86/22/352718622.db2.gz OLVDGBANZYGWGE-UHFFFAOYSA-N 0 0 189.646 0.890 10 0 ACAERN C[C@@H]1C(=O)NC[C@H]1c1cnccn1 575568849 352718631 /nfs/dbraw/zinc/71/86/31/352718631.db2.gz CPDILHNKSGRIQC-NKWVEPMBSA-N 0 0 177.207 0.326 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1cnccn1 575569010 352718928 /nfs/dbraw/zinc/71/89/28/352718928.db2.gz FRQRHDRGXHAYNW-NKWVEPMBSA-N 0 0 177.207 0.469 10 0 ACAERN C[C@@]1(C(F)F)C[NH2+]C[C@H]1C(=O)[O-] 575569074 352718993 /nfs/dbraw/zinc/71/89/93/352718993.db2.gz HQMXDVDGXXZNOF-MHTLYPKNSA-N 0 0 179.166 0.562 10 0 ACAERN Cc1cc(-c2nc(O)c[nH]2)ccn1 575569080 352719007 /nfs/dbraw/zinc/71/90/07/352719007.db2.gz GNPIUWXNAANFEA-UHFFFAOYSA-N 0 0 175.191 0.266 10 0 ACAERN C[C@@]1(C(F)F)C[NH2+]C[C@@H]1C(=O)[O-] 575569051 352719053 /nfs/dbraw/zinc/71/90/53/352719053.db2.gz HQMXDVDGXXZNOF-CLZZGJSISA-N 0 0 179.166 0.562 10 0 ACAERN CN(C=O)C(C)(C)C(N)=S 575569030 352719082 /nfs/dbraw/zinc/71/90/82/352719082.db2.gz HPNJIKZGJSVZHA-UHFFFAOYSA-N 0 0 160.242 0.139 10 0 ACAERN Cc1nc(CC2(O)C[NH2+]C2)c(C)s1 575569008 352719084 /nfs/dbraw/zinc/71/90/84/352719084.db2.gz GQFABKIRZCYPKT-UHFFFAOYSA-N 0 0 198.291 0.637 10 0 ACAERN C[C@]1(C(F)F)C[NH2+]C[C@@H]1C(=O)[O-] 575569068 352719125 /nfs/dbraw/zinc/71/91/25/352719125.db2.gz HQMXDVDGXXZNOF-FBCQKBJTSA-N 0 0 179.166 0.562 10 0 ACAERN C[C@H]1COC[C@@]1([NH3+])c1ccns1 575569006 352719153 /nfs/dbraw/zinc/71/91/53/352719153.db2.gz GMPXOVCVFJAILS-XPUUQOCRSA-N 0 0 184.264 0.963 10 0 ACAERN C[C@H]1NC(=O)C[C@H]1c1cnccn1 575569015 352719183 /nfs/dbraw/zinc/71/91/83/352719183.db2.gz FRQRHDRGXHAYNW-RNFRBKRXSA-N 0 0 177.207 0.469 10 0 ACAERN C[C@@H]1NC(=O)C[C@@H]1c1cnccn1 575569007 352719219 /nfs/dbraw/zinc/71/92/19/352719219.db2.gz FRQRHDRGXHAYNW-BQBZGAKWSA-N 0 0 177.207 0.469 10 0 ACAERN Cc1ccn([C@@H]2CCNC2=O)n1 575569070 352719251 /nfs/dbraw/zinc/71/92/51/352719251.db2.gz GERQPKORBVTGCM-SSDOTTSWSA-N 0 0 165.196 0.253 10 0 ACAERN C[C@]1(C(F)F)C[NH2+]C[C@H]1C(=O)[O-] 575569071 352719269 /nfs/dbraw/zinc/71/92/69/352719269.db2.gz HQMXDVDGXXZNOF-FFWSUHOLSA-N 0 0 179.166 0.562 10 0 ACAERN C[C@H]1NC(=O)C[C@@H]1c1cnccn1 575569035 352719272 /nfs/dbraw/zinc/71/92/72/352719272.db2.gz FRQRHDRGXHAYNW-RQJHMYQMSA-N 0 0 177.207 0.469 10 0 ACAERN C[C@H]1N=C([C@H]2CCCCO2)NC1=O 575569164 352719596 /nfs/dbraw/zinc/71/95/96/352719596.db2.gz HTOGRYBAHOGEKC-RNFRBKRXSA-N 0 0 182.223 0.472 10 0 ACAERN C[C@H]1N=C([C@@H]2CCCCO2)NC1=O 575569165 352719600 /nfs/dbraw/zinc/71/96/00/352719600.db2.gz HTOGRYBAHOGEKC-RQJHMYQMSA-N 0 0 182.223 0.472 10 0 ACAERN C1CC12C[C@H]2c1nn[nH]n1 575569257 352719621 /nfs/dbraw/zinc/71/96/21/352719621.db2.gz JTRDYNSJDXLBKY-BYPYZUCNSA-N 0 0 136.158 0.467 10 0 ACAERN C[C@@H]1N=C([C@H]2CCCCO2)NC1=O 575569160 352719656 /nfs/dbraw/zinc/71/96/56/352719656.db2.gz HTOGRYBAHOGEKC-NKWVEPMBSA-N 0 0 182.223 0.472 10 0 ACAERN CC1=NN(CC(C)(C)O)C(=O)C1N 575569248 352719753 /nfs/dbraw/zinc/71/97/53/352719753.db2.gz PQIFCNRLZSKQMC-UHFFFAOYSA-N 0 0 185.227 0.250 10 0 ACAERN Cn1nccc1[C@@](C)(N)C(F)F 575569189 352719789 /nfs/dbraw/zinc/71/97/89/352719789.db2.gz HECABOYMERKPQM-SSDOTTSWSA-N 0 0 175.182 0.859 10 0 ACAERN Cc1nn(CC(C)(C)O)c(N)c1C 575569230 352719822 /nfs/dbraw/zinc/71/98/22/352719822.db2.gz PKQWGOAWQRUOJT-UHFFFAOYSA-N 0 0 183.255 0.853 10 0 ACAERN OCC1CC(Nc2ccncn2)C1 575569242 352719824 /nfs/dbraw/zinc/71/98/24/352719824.db2.gz ICDUJONQLJPVMY-UHFFFAOYSA-N 0 0 179.223 0.659 10 0 ACAERN Cn1nccc1[C@](C)(N)C(F)F 575569206 352719839 /nfs/dbraw/zinc/71/98/39/352719839.db2.gz HECABOYMERKPQM-ZETCQYMHSA-N 0 0 175.182 0.859 10 0 ACAERN C[C@@H]1N=C([C@@H]2CCCCO2)NC1=O 575569157 352719885 /nfs/dbraw/zinc/71/98/85/352719885.db2.gz HTOGRYBAHOGEKC-BQBZGAKWSA-N 0 0 182.223 0.472 10 0 ACAERN Cn1ncnc1[C@@H](N)c1ccns1 575569399 352720233 /nfs/dbraw/zinc/72/02/33/352720233.db2.gz UWDTYHCMALJJKC-LURJTMIESA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1COC[C@H]1[C@H](C)NN 575569447 352720241 /nfs/dbraw/zinc/72/02/41/352720241.db2.gz JZCIIVKHSXJAKR-DSYKOEDSSA-N 0 0 144.218 0.121 10 0 ACAERN Cn1ncnc1[C@H](N)c1ccns1 575569400 352720382 /nfs/dbraw/zinc/72/03/82/352720382.db2.gz UWDTYHCMALJJKC-ZCFIWIBFSA-N 0 0 195.251 0.320 10 0 ACAERN C[C@@H]1COC[C@H]1[C@@H](C)NN 575569452 352720508 /nfs/dbraw/zinc/72/05/08/352720508.db2.gz JZCIIVKHSXJAKR-FSDSQADBSA-N 0 0 144.218 0.121 10 0 ACAERN C[C@@H]1COC[C@@H]1[C@@H](C)NN 575569458 352720576 /nfs/dbraw/zinc/72/05/76/352720576.db2.gz JZCIIVKHSXJAKR-QYNIQEEDSA-N 0 0 144.218 0.121 10 0 ACAERN C[C@@H]1C[C@@]1(C)[C@@H](N)c1nnn(C)n1 575569593 352721253 /nfs/dbraw/zinc/72/12/53/352721253.db2.gz CVSIPRWWHGBKHW-GKROBHDKSA-N 0 0 181.243 0.256 10 0 ACAERN C[C@@H]1CC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575569524 352721299 /nfs/dbraw/zinc/72/12/99/352721299.db2.gz LEVBUPQIFQOYBY-HSUXUTPPSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H]1CC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575569526 352720925 /nfs/dbraw/zinc/72/09/25/352720925.db2.gz LEVBUPQIFQOYBY-NGJCXOISSA-N 0 0 143.186 0.444 10 0 ACAERN CCNC(=S)N1CC2(COC2)C1 575569539 352720955 /nfs/dbraw/zinc/72/09/55/352720955.db2.gz LOFSCTHQMSSAKM-UHFFFAOYSA-N 0 0 186.280 0.213 10 0 ACAERN C[C@@H]1CC[C@H]1[C@H]([NH3+])C(=O)[O-] 575569529 352720958 /nfs/dbraw/zinc/72/09/58/352720958.db2.gz LEVBUPQIFQOYBY-PBXRRBTRSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@H]1C[C@]1(C)[C@@H](N)c1nnn(C)n1 575569590 352721102 /nfs/dbraw/zinc/72/11/02/352721102.db2.gz CVSIPRWWHGBKHW-CHKWXVPMSA-N 0 0 181.243 0.256 10 0 ACAERN C[C@@H]1CC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575569532 352721181 /nfs/dbraw/zinc/72/11/81/352721181.db2.gz LEVBUPQIFQOYBY-SRQIZXRXSA-N 0 0 143.186 0.444 10 0 ACAERN CC1C[NH+](/C=C/C(=O)[O-])C1 575569535 352721336 /nfs/dbraw/zinc/72/13/36/352721336.db2.gz GBCOKYJXFJPNRJ-NSCUHMNNSA-N 0 0 141.170 0.536 10 0 ACAERN O=Cc1cnc(-c2c[nH]cn2)o1 575569572 352721357 /nfs/dbraw/zinc/72/13/57/352721357.db2.gz CQOBXASTNUNZGS-UHFFFAOYSA-N 0 0 163.136 0.877 10 0 ACAERN C1CC([NH2+][C@@H]2CNOC2)C1 575569615 352721370 /nfs/dbraw/zinc/72/13/70/352721370.db2.gz IIDADZDSBGLZMK-SSDOTTSWSA-N 0 0 142.202 0.032 10 0 ACAERN C[C@@H]1C[C@@]1(C)[C@H](N)c1nnn(C)n1 575569589 352721374 /nfs/dbraw/zinc/72/13/74/352721374.db2.gz CVSIPRWWHGBKHW-ATRFCDNQSA-N 0 0 181.243 0.256 10 0 ACAERN C[C@@H]1C[C@]1(C)[C@H](N)c1nnn(C)n1 575569597 352721378 /nfs/dbraw/zinc/72/13/78/352721378.db2.gz CVSIPRWWHGBKHW-JKMUOGBPSA-N 0 0 181.243 0.256 10 0 ACAERN C[C@@H]1C[C@@]([NH3+])(c2nnnn2C)[C@@H]1C 575569654 352721766 /nfs/dbraw/zinc/72/17/66/352721766.db2.gz QLAMDBYPRIOMFW-JKMUOGBPSA-N 0 0 181.243 0.040 10 0 ACAERN CC(C)=CC[NH2+][C@H]1CNOC1 575569781 352722389 /nfs/dbraw/zinc/72/23/89/352722389.db2.gz IZULWGIJPJVYNA-QMMMGPOBSA-N 0 0 156.229 0.446 10 0 ACAERN CC(C)=CC[NH2+][C@@H]1CNOC1 575569768 352722531 /nfs/dbraw/zinc/72/25/31/352722531.db2.gz IZULWGIJPJVYNA-MRVPVSSYSA-N 0 0 156.229 0.446 10 0 ACAERN C[C@@H]1C[C@@]1(C)CN1CC[C@H]([NH3+])C1=O 575569759 352722585 /nfs/dbraw/zinc/72/25/85/352722585.db2.gz ITBVKYBPAJBDMN-WEDXCCLWSA-N 0 0 182.267 0.592 10 0 ACAERN Cc1cc(C)nc(CNN)n1 575569762 352722711 /nfs/dbraw/zinc/72/27/11/352722711.db2.gz NDNKYFXZRJMDIJ-UHFFFAOYSA-N 0 0 152.201 0.057 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575569986 352723244 /nfs/dbraw/zinc/72/32/44/352723244.db2.gz NYTLZQZCFNQDEM-JRTVQGFMSA-N 0 0 173.212 0.212 10 0 ACAERN C[C@@H]1C[C@H]([C@H]([NH3+])C(=O)[O-])[C@@H](C)O1 575569995 352723318 /nfs/dbraw/zinc/72/33/18/352723318.db2.gz NYTLZQZCFNQDEM-JWXFUTCRSA-N 0 0 173.212 0.212 10 0 ACAERN C[C@@H]1C[C@H]([C@@H]([NH3+])C(=O)[O-])[C@@H](C)O1 575569998 352723404 /nfs/dbraw/zinc/72/34/04/352723404.db2.gz NYTLZQZCFNQDEM-MVIOUDGNSA-N 0 0 173.212 0.212 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1[C@H]([NH3+])C(=O)[O-] 575569967 352723390 /nfs/dbraw/zinc/72/33/90/352723390.db2.gz NYTLZQZCFNQDEM-BWBBJGPYSA-N 0 0 173.212 0.212 10 0 ACAERN Cn1[nH]c(C(C)(C)C(F)F)nc1=N 575569936 352723440 /nfs/dbraw/zinc/72/34/40/352723440.db2.gz FGAPHMBELTUNSM-UHFFFAOYSA-N 0 0 190.197 0.770 10 0 ACAERN O=C1NCC[C@H]1Oc1cccnc1 575570113 352723776 /nfs/dbraw/zinc/72/37/76/352723776.db2.gz PMQYDGZTYIYGHH-MRVPVSSYSA-N 0 0 178.191 0.349 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C)[C@H]([NH3+])C(=O)[O-] 575570040 352723789 /nfs/dbraw/zinc/72/37/89/352723789.db2.gz OSTRFSXBKASACJ-JWXFUTCRSA-N 0 0 157.213 0.690 10 0 ACAERN COc1cncc([C@@H]2CC(=O)N2)c1 575570050 352723837 /nfs/dbraw/zinc/72/38/37/352723837.db2.gz NVGTZRIIBVNEOZ-QMMMGPOBSA-N 0 0 178.191 0.651 10 0 ACAERN C[C@@H]1OC[C@H]([C@@H]([NH3+])C(=O)[O-])[C@H]1C 575570077 352723892 /nfs/dbraw/zinc/72/38/92/352723892.db2.gz OVRKJUPPWNCAHG-ZTYPAOSTSA-N 0 0 173.212 0.069 10 0 ACAERN Cc1cccn1C[C@H]1CNC(=O)O1 575570094 352723931 /nfs/dbraw/zinc/72/39/31/352723931.db2.gz OYKCXPDXNRETJI-MRVPVSSYSA-N 0 0 180.207 0.905 10 0 ACAERN C[C@@H]([C@H]1C[C@H]1C)[C@@H]([NH3+])C(=O)[O-] 575570036 352723960 /nfs/dbraw/zinc/72/39/60/352723960.db2.gz OSTRFSXBKASACJ-JRTVQGFMSA-N 0 0 157.213 0.690 10 0 ACAERN CC1(C)C[C@@]1(C)c1nn[nH]n1 575570122 352724227 /nfs/dbraw/zinc/72/42/27/352724227.db2.gz POCBSLVWVJEQHE-ZETCQYMHSA-N 0 0 152.201 0.887 10 0 ACAERN C[C@@H]1OC[C@H]([C@@H]([NH3+])C(=O)[O-])[C@@H]1C 575570073 352723968 /nfs/dbraw/zinc/72/39/68/352723968.db2.gz OVRKJUPPWNCAHG-JRTVQGFMSA-N 0 0 173.212 0.069 10 0 ACAERN C[C@@H]1OC[C@H]([C@H]([NH3+])C(=O)[O-])[C@@H]1C 575570069 352723972 /nfs/dbraw/zinc/72/39/72/352723972.db2.gz OVRKJUPPWNCAHG-BWBBJGPYSA-N 0 0 173.212 0.069 10 0 ACAERN C[C@H]([C@H]([NH3+])C(=O)[O-])[C@H]1C[C@H]1C 575570032 352724077 /nfs/dbraw/zinc/72/40/77/352724077.db2.gz OSTRFSXBKASACJ-BWBBJGPYSA-N 0 0 157.213 0.690 10 0 ACAERN O=c1cncc(-c2cncs2)[nH]1 575570103 352724109 /nfs/dbraw/zinc/72/41/09/352724109.db2.gz PHYHPSNSZHRPPH-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN O=C1NCC[C@@H]1Oc1cccnc1 575570117 352724114 /nfs/dbraw/zinc/72/41/14/352724114.db2.gz PMQYDGZTYIYGHH-QMMMGPOBSA-N 0 0 178.191 0.349 10 0 ACAERN CC1(C)C[C@]1(C)c1nn[nH]n1 575570119 352724150 /nfs/dbraw/zinc/72/41/50/352724150.db2.gz POCBSLVWVJEQHE-SSDOTTSWSA-N 0 0 152.201 0.887 10 0 ACAERN CC(C)NC(=O)N1CC2(COC2)C1 575570028 352724166 /nfs/dbraw/zinc/72/41/66/352724166.db2.gz OMJKMCAMJLXWQX-UHFFFAOYSA-N 0 0 184.239 0.437 10 0 ACAERN Cc1ccncc1N[C@H]1CNOC1 575570118 352724179 /nfs/dbraw/zinc/72/41/79/352724179.db2.gz KORDUGMKZSIEAZ-QMMMGPOBSA-N 0 0 179.223 0.705 10 0 ACAERN C[C@@H]1OC[C@H]([C@H]([NH3+])C(=O)[O-])[C@H]1C 575570058 352724205 /nfs/dbraw/zinc/72/42/05/352724205.db2.gz OVRKJUPPWNCAHG-AXMZGBSTSA-N 0 0 173.212 0.069 10 0 ACAERN Cc1cccn1C[C@@H]1CNC(=O)O1 575570097 352724223 /nfs/dbraw/zinc/72/42/23/352724223.db2.gz OYKCXPDXNRETJI-QMMMGPOBSA-N 0 0 180.207 0.905 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 575570043 352724244 /nfs/dbraw/zinc/72/42/44/352724244.db2.gz OSTRFSXBKASACJ-MVIOUDGNSA-N 0 0 157.213 0.690 10 0 ACAERN COc1cncc([C@H]2CC(=O)N2)c1 575570039 352724247 /nfs/dbraw/zinc/72/42/47/352724247.db2.gz NVGTZRIIBVNEOZ-MRVPVSSYSA-N 0 0 178.191 0.651 10 0 ACAERN Cc1ccncc1N[C@@H]1CNOC1 575570115 352724309 /nfs/dbraw/zinc/72/43/09/352724309.db2.gz KORDUGMKZSIEAZ-MRVPVSSYSA-N 0 0 179.223 0.705 10 0 ACAERN C[C@@H]1COCC[C@H]1[C@H]([NH3+])C(=O)[O-] 575570292 352724546 /nfs/dbraw/zinc/72/45/46/352724546.db2.gz RSJMXGJFFLXKLT-QYNIQEEDSA-N 0 0 173.212 0.071 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1c1ccoc1 575570221 352724549 /nfs/dbraw/zinc/72/45/49/352724549.db2.gz TZLYAQBMFOOWBH-CAHLUQPWSA-N 0 0 166.180 0.591 10 0 ACAERN CC[C@H](NN)[C@@H]1COC[C@H]1C 575570265 352724603 /nfs/dbraw/zinc/72/46/03/352724603.db2.gz RLVRAPQWGMLPGC-PRJMDXOYSA-N 0 0 158.245 0.511 10 0 ACAERN C[C@@H]1C(=O)NN[C@H]1c1ccco1 575570197 352724620 /nfs/dbraw/zinc/72/46/20/352724620.db2.gz SOSJISCKIGDYTK-CAHLUQPWSA-N 0 0 166.180 0.591 10 0 ACAERN CC1(C)CC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575570323 352724627 /nfs/dbraw/zinc/72/46/27/352724627.db2.gz RYRBIIDJFJKLFF-NTSWFWBYSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)CC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575570325 352724655 /nfs/dbraw/zinc/72/46/55/352724655.db2.gz RYRBIIDJFJKLFF-RITPCOANSA-N 0 0 157.213 0.835 10 0 ACAERN Cc1ccn([C@@H]2CCCNC2=O)n1 575570181 352724742 /nfs/dbraw/zinc/72/47/42/352724742.db2.gz SBYUAKGWFIAHPW-MRVPVSSYSA-N 0 0 179.223 0.643 10 0 ACAERN C[C@@H]1COCC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575570290 352724674 /nfs/dbraw/zinc/72/46/74/352724674.db2.gz RSJMXGJFFLXKLT-FSDSQADBSA-N 0 0 173.212 0.071 10 0 ACAERN C[C@@H]1C(=O)NN[C@@H]1c1ccoc1 575570229 352724707 /nfs/dbraw/zinc/72/47/07/352724707.db2.gz TZLYAQBMFOOWBH-FSPLSTOPSA-N 0 0 166.180 0.591 10 0 ACAERN C[C@@H]1COCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575570295 352724765 /nfs/dbraw/zinc/72/47/65/352724765.db2.gz RSJMXGJFFLXKLT-VQVTYTSYSA-N 0 0 173.212 0.071 10 0 ACAERN CC1(C)CC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575570324 352724897 /nfs/dbraw/zinc/72/48/97/352724897.db2.gz RYRBIIDJFJKLFF-PHDIDXHHSA-N 0 0 157.213 0.835 10 0 ACAERN CC(C)N(C)c1nn[nH]n1 575570184 352724920 /nfs/dbraw/zinc/72/49/20/352724920.db2.gz SCIYOYBQHUSMRV-UHFFFAOYSA-N 0 0 141.178 0.044 10 0 ACAERN C[C@H]1C(=O)NN[C@@H]1c1ccco1 575570209 352724938 /nfs/dbraw/zinc/72/49/38/352724938.db2.gz SOSJISCKIGDYTK-VDTYLAMSSA-N 0 0 166.180 0.591 10 0 ACAERN CC[C@H](NN)[C@H]1COC[C@@H]1C 575570263 352724993 /nfs/dbraw/zinc/72/49/93/352724993.db2.gz RLVRAPQWGMLPGC-FXQIFTODSA-N 0 0 158.245 0.511 10 0 ACAERN CC[C@H](NN)[C@H]1COC[C@H]1C 575570261 352725003 /nfs/dbraw/zinc/72/50/03/352725003.db2.gz RLVRAPQWGMLPGC-CSMHCCOUSA-N 0 0 158.245 0.511 10 0 ACAERN C[C@@H]1COCC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575570272 352725008 /nfs/dbraw/zinc/72/50/08/352725008.db2.gz RSJMXGJFFLXKLT-DSYKOEDSSA-N 0 0 173.212 0.071 10 0 ACAERN Cc1ccn([C@H]2CCCNC2=O)n1 575570183 352725011 /nfs/dbraw/zinc/72/50/11/352725011.db2.gz SBYUAKGWFIAHPW-QMMMGPOBSA-N 0 0 179.223 0.643 10 0 ACAERN C[C@H]1C(=O)NN[C@H]1c1ccoc1 575570231 352725015 /nfs/dbraw/zinc/72/50/15/352725015.db2.gz TZLYAQBMFOOWBH-IYSWYEEDSA-N 0 0 166.180 0.591 10 0 ACAERN CC1(C)CC[C@H]1[C@H]([NH3+])C(=O)[O-] 575570326 352725019 /nfs/dbraw/zinc/72/50/19/352725019.db2.gz RYRBIIDJFJKLFF-WDSKDSINSA-N 0 0 157.213 0.835 10 0 ACAERN CC[C@H](NN)[C@@H]1COC[C@@H]1C 575570268 352725026 /nfs/dbraw/zinc/72/50/26/352725026.db2.gz RLVRAPQWGMLPGC-RNJXMRFFSA-N 0 0 158.245 0.511 10 0 ACAERN C[C@H]1C(=O)NN[C@@H]1c1ccoc1 575570233 352725031 /nfs/dbraw/zinc/72/50/31/352725031.db2.gz TZLYAQBMFOOWBH-VDTYLAMSSA-N 0 0 166.180 0.591 10 0 ACAERN C[C@H]1C(=O)NN[C@H]1c1ccco1 575570207 352725082 /nfs/dbraw/zinc/72/50/82/352725082.db2.gz SOSJISCKIGDYTK-IYSWYEEDSA-N 0 0 166.180 0.591 10 0 ACAERN C[C@@H]1C(=O)NN[C@@H]1c1ccco1 575570205 352725087 /nfs/dbraw/zinc/72/50/87/352725087.db2.gz SOSJISCKIGDYTK-FSPLSTOPSA-N 0 0 166.180 0.591 10 0 ACAERN C[C@H]1C[C@]1(C)c1nc(=N)n(C)[nH]1 575570391 352725394 /nfs/dbraw/zinc/72/53/94/352725394.db2.gz FVETUIATAJBQOH-XNCJUZBTSA-N 0 0 166.228 0.525 10 0 ACAERN C[C@@H]1C[C@@]1(C)c1nc(=N)n(C)[nH]1 575570388 352725400 /nfs/dbraw/zinc/72/54/00/352725400.db2.gz FVETUIATAJBQOH-SVGQVSJJSA-N 0 0 166.228 0.525 10 0 ACAERN Cc1ccc([C@@H]2CC(=O)NN2)o1 575570341 352725464 /nfs/dbraw/zinc/72/54/64/352725464.db2.gz WFJINQCCLWDRFZ-LURJTMIESA-N 0 0 166.180 0.654 10 0 ACAERN C[C@H]1C[C@@]1(C)c1nc(=N)n(C)[nH]1 575570393 352725472 /nfs/dbraw/zinc/72/54/72/352725472.db2.gz FVETUIATAJBQOH-YLWLKBPMSA-N 0 0 166.228 0.525 10 0 ACAERN C[C@@H]1C[C@]1(C)c1nc(=N)n(C)[nH]1 575570392 352725664 /nfs/dbraw/zinc/72/56/64/352725664.db2.gz FVETUIATAJBQOH-XRGYYRRGSA-N 0 0 166.228 0.525 10 0 ACAERN Cc1ccc([C@H]2CC(=O)NN2)o1 575570342 352725748 /nfs/dbraw/zinc/72/57/48/352725748.db2.gz WFJINQCCLWDRFZ-ZCFIWIBFSA-N 0 0 166.180 0.654 10 0 ACAERN CN1C(=O)NC[C@@H](C2CCC2)C1=O 575570564 352726087 /nfs/dbraw/zinc/72/60/87/352726087.db2.gz HBCXRUFJLLDFSF-ZETCQYMHSA-N 0 0 182.223 0.584 10 0 ACAERN CC1(C)OCC[C@H]1[C@@H]([NH3+])C(=O)[O-] 575570517 352726175 /nfs/dbraw/zinc/72/61/75/352726175.db2.gz UPTYIJPWFVEBIE-NTSWFWBYSA-N 0 0 173.212 0.213 10 0 ACAERN CC1(C)OCC[C@H]1[C@H]([NH3+])C(=O)[O-] 575570524 352726198 /nfs/dbraw/zinc/72/61/98/352726198.db2.gz UPTYIJPWFVEBIE-WDSKDSINSA-N 0 0 173.212 0.213 10 0 ACAERN CN1C(=O)NC[C@H](C2CCC2)C1=O 575570557 352726201 /nfs/dbraw/zinc/72/62/01/352726201.db2.gz HBCXRUFJLLDFSF-SSDOTTSWSA-N 0 0 182.223 0.584 10 0 ACAERN CC1(C)OCC[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575570519 352726236 /nfs/dbraw/zinc/72/62/36/352726236.db2.gz UPTYIJPWFVEBIE-PHDIDXHHSA-N 0 0 173.212 0.213 10 0 ACAERN CC1(C)OCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 575570521 352726354 /nfs/dbraw/zinc/72/63/54/352726354.db2.gz UPTYIJPWFVEBIE-RITPCOANSA-N 0 0 173.212 0.213 10 0 ACAERN O=Cc1nnc([C@@H]2[C@H]3COC[C@H]32)s1 575570713 352727574 /nfs/dbraw/zinc/72/75/74/352727574.db2.gz LAFHDRYNVOUIIN-KCQQBQQISA-N 0 0 196.231 0.710 10 0 ACAERN CCn1ncc([C@H]2CC(=O)N2)c1C 575570792 352727592 /nfs/dbraw/zinc/72/75/92/352727592.db2.gz YSEMOPLWSBOBSP-MRVPVSSYSA-N 0 0 179.223 0.772 10 0 ACAERN Cn1cnc(-c2ncc(C=O)o2)c1 575570805 352727635 /nfs/dbraw/zinc/72/76/35/352727635.db2.gz LZNGPEIAZFYMCT-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN CCn1ncc([C@@H]2CC(=O)N2)c1C 575570798 352727711 /nfs/dbraw/zinc/72/77/11/352727711.db2.gz YSEMOPLWSBOBSP-QMMMGPOBSA-N 0 0 179.223 0.772 10 0 ACAERN Cc1ccc([C@@H]2CC(=O)NN2)cn1 575570842 352728133 /nfs/dbraw/zinc/72/81/33/352728133.db2.gz ZGPHTHANJYWHQN-QMMMGPOBSA-N 0 0 177.207 0.456 10 0 ACAERN Cc1nccnc1[C@H]1CNC(=O)C1 575570833 352728208 /nfs/dbraw/zinc/72/82/08/352728208.db2.gz ZFKUIHVAZSKVLT-SSDOTTSWSA-N 0 0 177.207 0.389 10 0 ACAERN Cc1nccnc1[C@@H]1CNC(=O)C1 575570837 352728297 /nfs/dbraw/zinc/72/82/97/352728297.db2.gz ZFKUIHVAZSKVLT-ZETCQYMHSA-N 0 0 177.207 0.389 10 0 ACAERN Cc1ccc([C@H]2CC(=O)NN2)cn1 575570839 352728302 /nfs/dbraw/zinc/72/83/02/352728302.db2.gz ZGPHTHANJYWHQN-MRVPVSSYSA-N 0 0 177.207 0.456 10 0 ACAERN C[C@@H]1CC[C@H]([C@H]([NH3+])C(=O)[O-])CO1 575570928 352728356 /nfs/dbraw/zinc/72/83/56/352728356.db2.gz YAJZJTVWAUMNLY-VQVTYTSYSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H]([NH3+])C(=O)[O-])CO1 575570925 352728393 /nfs/dbraw/zinc/72/83/93/352728393.db2.gz YAJZJTVWAUMNLY-FSDSQADBSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1CC[C@H]([C@@H]([NH3+])C(=O)[O-])CO1 575570923 352728444 /nfs/dbraw/zinc/72/84/44/352728444.db2.gz YAJZJTVWAUMNLY-DSYKOEDSSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1CC[C@@H]([C@H]([NH3+])C(=O)[O-])CO1 575570927 352728448 /nfs/dbraw/zinc/72/84/48/352728448.db2.gz YAJZJTVWAUMNLY-QYNIQEEDSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1C[C@H]([C@@H]([NH3+])C(=O)[O-])[C@@H]1C 575570976 352728879 /nfs/dbraw/zinc/72/88/79/352728879.db2.gz ZVKJWWQVLIQLGF-MVIOUDGNSA-N 0 0 157.213 0.690 10 0 ACAERN CC1C[NH+]([C@@H]2CC[C@H]2C(=O)[O-])C1 575571074 352728926 /nfs/dbraw/zinc/72/89/26/352728926.db2.gz VZBFXLJWIGPPMG-HTQZYQBOSA-N 0 0 169.224 0.801 10 0 ACAERN C[C@@H]1[C@@H]([C@@H]([NH3+])C(=O)[O-])C[C@H]1C 575570974 352728945 /nfs/dbraw/zinc/72/89/45/352728945.db2.gz ZVKJWWQVLIQLGF-JRTVQGFMSA-N 0 0 157.213 0.690 10 0 ACAERN CC1C[NH+]([C@H]2CC[C@@H]2C(=O)[O-])C1 575571078 352728952 /nfs/dbraw/zinc/72/89/52/352728952.db2.gz VZBFXLJWIGPPMG-YUMQZZPRSA-N 0 0 169.224 0.801 10 0 ACAERN CC1C[NH+]([C@H]2CC[C@H]2C(=O)[O-])C1 575571077 352728987 /nfs/dbraw/zinc/72/89/87/352728987.db2.gz VZBFXLJWIGPPMG-SFYZADRCSA-N 0 0 169.224 0.801 10 0 ACAERN C[C@@H]1[C@@H]([C@H]([NH3+])C(=O)[O-])C[C@H]1C 575570972 352729025 /nfs/dbraw/zinc/72/90/25/352729025.db2.gz ZVKJWWQVLIQLGF-BWBBJGPYSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H]1C[C@H]([C@H]([NH3+])C(=O)[O-])[C@@H]1C 575570975 352729029 /nfs/dbraw/zinc/72/90/29/352729029.db2.gz ZVKJWWQVLIQLGF-JWXFUTCRSA-N 0 0 157.213 0.690 10 0 ACAERN CC1C[NH+]([C@@H]2CC[C@@H]2C(=O)[O-])C1 575571076 352729061 /nfs/dbraw/zinc/72/90/61/352729061.db2.gz VZBFXLJWIGPPMG-JGVFFNPUSA-N 0 0 169.224 0.801 10 0 ACAERN S=C(NC1CC1)N1CC2(COC2)C1 575570978 352729092 /nfs/dbraw/zinc/72/90/92/352729092.db2.gz ZVPFASNMEZXKDN-UHFFFAOYSA-N 0 0 198.291 0.356 10 0 ACAERN CCC1C[NH+](/C=C/C(=O)[O-])C1 575571073 352729121 /nfs/dbraw/zinc/72/91/21/352729121.db2.gz UWUXNHIHBQNBKI-ONEGZZNKSA-N 0 0 155.197 0.927 10 0 ACAERN C[C@H](CF)n1nnc2c1CCNC2 575571149 352729431 /nfs/dbraw/zinc/72/94/31/352729431.db2.gz HXXLKWZNOKGKKN-ZCFIWIBFSA-N 0 0 184.218 0.454 10 0 ACAERN Cn1ccnc1Cn1cc(N)cn1 575571241 352729520 /nfs/dbraw/zinc/72/95/20/352729520.db2.gz ULSMUNZYDBXQRZ-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN O=Cc1cnc(-c2cn[nH]c2)o1 575571161 352729759 /nfs/dbraw/zinc/72/97/59/352729759.db2.gz IAEFCLCSIIIVFE-UHFFFAOYSA-N 0 0 163.136 0.877 10 0 ACAERN CNS(=O)(=O)C1CCC(=O)CC1 575571421 352730052 /nfs/dbraw/zinc/73/00/52/352730052.db2.gz VCHXVDVBDONUJS-UHFFFAOYSA-N 0 0 191.252 0.047 10 0 ACAERN C[C@@H](CF)N1C(=O)CN[C@@H]1C 575571394 352730359 /nfs/dbraw/zinc/73/03/59/352730359.db2.gz JGXNUUXGYBRLAP-WDSKDSINSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@H](CF)N1C(=O)CN[C@H]1C 575571389 352730436 /nfs/dbraw/zinc/73/04/36/352730436.db2.gz JGXNUUXGYBRLAP-PHDIDXHHSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H](C)CF 575571392 352730487 /nfs/dbraw/zinc/73/04/87/352730487.db2.gz JGXNUUXGYBRLAP-RITPCOANSA-N 0 0 160.192 0.122 10 0 ACAERN Cn1ccnc1C[C@@H]1CSCC1=O 575571324 352730583 /nfs/dbraw/zinc/73/05/83/352730583.db2.gz NBERFYFJTKDDFM-SSDOTTSWSA-N 0 0 196.275 0.895 10 0 ACAERN C/C=C/[C@H](NN)[C@H]1CCCO1 575571558 352730904 /nfs/dbraw/zinc/73/09/04/352730904.db2.gz YFDXDSWDCHOCIJ-IOEWOSKSSA-N 0 0 156.229 0.573 10 0 ACAERN Cn1cncc1C1N=NC(=O)S1 575571502 352731026 /nfs/dbraw/zinc/73/10/26/352731026.db2.gz WEDVDJGNZWNJFD-UHFFFAOYSA-N 0 0 182.208 0.644 10 0 ACAERN Cn1cc(-c2ncc(C=O)o2)nn1 575571542 352731040 /nfs/dbraw/zinc/73/10/40/352731040.db2.gz PXYUYODVJUBOMU-UHFFFAOYSA-N 0 0 178.151 0.283 10 0 ACAERN C/C=C/[C@H](NN)[C@@H]1CCCO1 575571564 352731072 /nfs/dbraw/zinc/73/10/72/352731072.db2.gz YFDXDSWDCHOCIJ-POSAZWSLSA-N 0 0 156.229 0.573 10 0 ACAERN c1cncc(N[C@H]2CNOC2)c1 575571546 352731058 /nfs/dbraw/zinc/73/10/58/352731058.db2.gz PYCBEDHGNNPLMI-QMMMGPOBSA-N 0 0 165.196 0.397 10 0 ACAERN C/C=C/[C@@H](NN)[C@H]1CCCO1 575571569 352731154 /nfs/dbraw/zinc/73/11/54/352731154.db2.gz YFDXDSWDCHOCIJ-WGAMGKKUSA-N 0 0 156.229 0.573 10 0 ACAERN C/C=C/[C@@H](NN)[C@@H]1CCCO1 575571559 352731185 /nfs/dbraw/zinc/73/11/85/352731185.db2.gz YFDXDSWDCHOCIJ-KHMYBQILSA-N 0 0 156.229 0.573 10 0 ACAERN OCC1CC(Nc2ncccn2)C1 575571578 352731225 /nfs/dbraw/zinc/73/12/25/352731225.db2.gz QCODLJWJVOVQQU-UHFFFAOYSA-N 0 0 179.223 0.659 10 0 ACAERN c1cncc(N[C@@H]2CNOC2)c1 575571544 352731307 /nfs/dbraw/zinc/73/13/07/352731307.db2.gz PYCBEDHGNNPLMI-MRVPVSSYSA-N 0 0 165.196 0.397 10 0 ACAERN C[C@](N)(c1cncnc1)C(F)F 575571650 352731655 /nfs/dbraw/zinc/73/16/55/352731655.db2.gz NRLYTQHSKOIXQB-ZETCQYMHSA-N 0 0 173.166 0.916 10 0 ACAERN Nc1cnc(NC2CC(CO)C2)s1 575571647 352731709 /nfs/dbraw/zinc/73/17/09/352731709.db2.gz KDCCLGZVEDBGTD-UHFFFAOYSA-N 0 0 199.279 0.908 10 0 ACAERN CNc1nccc(N[C@H](C)CF)n1 575571685 352731830 /nfs/dbraw/zinc/73/18/30/352731830.db2.gz KPQOUBRSHBLFRG-ZCFIWIBFSA-N 0 0 184.218 0.132 10 0 ACAERN C[C@H]1C[C@@]1(C)[NH2+]CC(=O)[O-] 575571636 352731836 /nfs/dbraw/zinc/73/18/36/352731836.db2.gz JVZWRTACUHADLF-CAHLUQPWSA-N 0 0 143.186 0.459 10 0 ACAERN CNc1nccc(N[C@@H](C)CF)n1 575571683 352731875 /nfs/dbraw/zinc/73/18/75/352731875.db2.gz KPQOUBRSHBLFRG-LURJTMIESA-N 0 0 184.218 0.132 10 0 ACAERN C[C@H]1C[C@]1(C)[NH2+]CC(=O)[O-] 575571637 352731899 /nfs/dbraw/zinc/73/18/99/352731899.db2.gz JVZWRTACUHADLF-FSPLSTOPSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H]1C[C@]1(C)[NH2+]CC(=O)[O-] 575571639 352731943 /nfs/dbraw/zinc/73/19/43/352731943.db2.gz JVZWRTACUHADLF-VDTYLAMSSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@](N)(c1cncnc1)C(F)F 575571648 352731967 /nfs/dbraw/zinc/73/19/67/352731967.db2.gz NRLYTQHSKOIXQB-SSDOTTSWSA-N 0 0 173.166 0.916 10 0 ACAERN C[C@@H]1C[C@@]1(C)[NH2+]CC(=O)[O-] 575571638 352732007 /nfs/dbraw/zinc/73/20/07/352732007.db2.gz JVZWRTACUHADLF-IYSWYEEDSA-N 0 0 143.186 0.459 10 0 ACAERN C[C@@H]1NCN([C@H](C)CF)C1=O 575571734 352732378 /nfs/dbraw/zinc/73/23/78/352732378.db2.gz KYLVJVVNBYMWKC-RITPCOANSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@@H]1NCN([C@@H](C)CF)C1=O 575571736 352732405 /nfs/dbraw/zinc/73/24/05/352732405.db2.gz KYLVJVVNBYMWKC-WDSKDSINSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@@H](CF)N1CN[C@H](C)C1=O 575571730 352732424 /nfs/dbraw/zinc/73/24/24/352732424.db2.gz KYLVJVVNBYMWKC-NTSWFWBYSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@H]1NCN([C@H](C)CF)C1=O 575571731 352732735 /nfs/dbraw/zinc/73/27/35/352732735.db2.gz KYLVJVVNBYMWKC-PHDIDXHHSA-N 0 0 160.192 0.122 10 0 ACAERN C[C@@H]1COC[C@]1([NH3+])c1cncnc1 575571748 352732758 /nfs/dbraw/zinc/73/27/58/352732758.db2.gz OEFZGDJJUXWERK-VXNVDRBHSA-N 0 0 179.223 0.297 10 0 ACAERN Cn1cc([C@@](C)(N)C(F)(F)F)nn1 575571846 352733242 /nfs/dbraw/zinc/73/32/42/352733242.db2.gz PBYJXWZQRYNURZ-RXMQYKEDSA-N 0 0 194.160 0.551 10 0 ACAERN Cn1cc([C@](C)(N)C(F)(F)F)nn1 575571848 352733333 /nfs/dbraw/zinc/73/33/33/352733333.db2.gz PBYJXWZQRYNURZ-YFKPBYRVSA-N 0 0 194.160 0.551 10 0 ACAERN O=C1NCCCN1C1CC(CO)C1 575571963 352733786 /nfs/dbraw/zinc/73/37/86/352733786.db2.gz RPPFVTPSPRNBLN-UHFFFAOYSA-N 0 0 184.239 0.173 10 0 ACAERN O=Cc1cnc(-c2cn[nH]n2)o1 575572018 352733908 /nfs/dbraw/zinc/73/39/08/352733908.db2.gz SOEYBKARLOCGGY-UHFFFAOYSA-N 0 0 164.124 0.272 10 0 ACAERN C[C@H](CF)N1CNC2(CC2)C1=O 575572024 352734046 /nfs/dbraw/zinc/73/40/46/352734046.db2.gz LNSBHAKOGCXPGO-ZCFIWIBFSA-N 0 0 172.203 0.266 10 0 ACAERN O=Cc1cnc([C@@H]2[C@H]3COC[C@H]32)o1 575571965 352734075 /nfs/dbraw/zinc/73/40/75/352734075.db2.gz RPVOQBKMEDASTK-JIGDXULJSA-N 0 0 179.175 0.847 10 0 ACAERN C[C@@H](CF)N1CNC2(CC2)C1=O 575572023 352734107 /nfs/dbraw/zinc/73/41/07/352734107.db2.gz LNSBHAKOGCXPGO-LURJTMIESA-N 0 0 172.203 0.266 10 0 ACAERN O=Cc1cnc(-c2ccnnc2)o1 575572025 352734125 /nfs/dbraw/zinc/73/41/25/352734125.db2.gz LOARVRLFJXMCPS-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN C[C@H]1C[C@@]1(C)c1nnc(CN)o1 575572078 352734483 /nfs/dbraw/zinc/73/44/83/352734483.db2.gz MEOCCHNBDJITQS-YLWLKBPMSA-N 0 0 167.212 0.826 10 0 ACAERN C[C@H]1C[C@]1(C)c1nnc(CN)o1 575572067 352734533 /nfs/dbraw/zinc/73/45/33/352734533.db2.gz MEOCCHNBDJITQS-XNCJUZBTSA-N 0 0 167.212 0.826 10 0 ACAERN Cn1cc([C@@](C)(N)C(F)F)nn1 575572075 352734685 /nfs/dbraw/zinc/73/46/85/352734685.db2.gz PVCJVLSBBJXQAH-ZCFIWIBFSA-N 0 0 176.170 0.254 10 0 ACAERN Cn1cnc([C@](C)(N)C(F)F)c1 575572096 352734717 /nfs/dbraw/zinc/73/47/17/352734717.db2.gz PYPNSYWYLIBAGR-ZETCQYMHSA-N 0 0 175.182 0.859 10 0 ACAERN C[C@@H]1C[C@]1(C)c1nnc(CN)o1 575572070 352734767 /nfs/dbraw/zinc/73/47/67/352734767.db2.gz MEOCCHNBDJITQS-XRGYYRRGSA-N 0 0 167.212 0.826 10 0 ACAERN Cn1cnc([C@@](C)(N)C(F)F)c1 575572093 352734866 /nfs/dbraw/zinc/73/48/66/352734866.db2.gz PYPNSYWYLIBAGR-SSDOTTSWSA-N 0 0 175.182 0.859 10 0 ACAERN C[C@H](CF)N1CC(=O)CC1=O 575572152 352734889 /nfs/dbraw/zinc/73/48/89/352734889.db2.gz MRYVETIKYQWNAP-RXMQYKEDSA-N 0 0 159.160 0.146 10 0 ACAERN Cn1cc([C@](C)(N)C(F)F)nn1 575572074 352734924 /nfs/dbraw/zinc/73/49/24/352734924.db2.gz PVCJVLSBBJXQAH-LURJTMIESA-N 0 0 176.170 0.254 10 0 ACAERN C[C@@H](CF)N1CC(=O)CC1=O 575572167 352735313 /nfs/dbraw/zinc/73/53/13/352735313.db2.gz MRYVETIKYQWNAP-YFKPBYRVSA-N 0 0 159.160 0.146 10 0 ACAERN C[C@]1(C(F)F)C[NH2+]C[C@]1(F)C(=O)[O-] 575572422 352735864 /nfs/dbraw/zinc/73/58/64/352735864.db2.gz VHDRVRZFGDUQIW-RQJHMYQMSA-N 0 0 197.156 0.654 10 0 ACAERN C[C@@]1(C(F)F)C[NH2+]C[C@]1(F)C(=O)[O-] 575572419 352735894 /nfs/dbraw/zinc/73/58/94/352735894.db2.gz VHDRVRZFGDUQIW-BQBZGAKWSA-N 0 0 197.156 0.654 10 0 ACAERN C[C@@]1(C(F)F)C[NH2+]C[C@@]1(F)C(=O)[O-] 575572420 352735933 /nfs/dbraw/zinc/73/59/33/352735933.db2.gz VHDRVRZFGDUQIW-NKWVEPMBSA-N 0 0 197.156 0.654 10 0 ACAERN O=Cc1cnc(-c2cc[nH]n2)o1 575572372 352735944 /nfs/dbraw/zinc/73/59/44/352735944.db2.gz UBCPISZPEJWWAY-UHFFFAOYSA-N 0 0 163.136 0.877 10 0 ACAERN FC(F)(F)CN[C@H]1CNOC1 575572363 352736034 /nfs/dbraw/zinc/73/60/34/352736034.db2.gz SUOBZIRUEUIISJ-BYPYZUCNSA-N 0 0 170.134 0.042 10 0 ACAERN C[C@]1(C(F)F)C[NH2+]C[C@@]1(F)C(=O)[O-] 575572421 352736064 /nfs/dbraw/zinc/73/60/64/352736064.db2.gz VHDRVRZFGDUQIW-RNFRBKRXSA-N 0 0 197.156 0.654 10 0 ACAERN FC(F)(F)CN[C@@H]1CNOC1 575572364 352736095 /nfs/dbraw/zinc/73/60/95/352736095.db2.gz SUOBZIRUEUIISJ-SCSAIBSYSA-N 0 0 170.134 0.042 10 0 ACAERN C[C@]1(C(F)F)CNC(=O)CO1 575572398 352736102 /nfs/dbraw/zinc/73/61/02/352736102.db2.gz UTHPCLSTKJYXNZ-ZCFIWIBFSA-N 0 0 165.139 0.157 10 0 ACAERN C[C@@]1(C(F)F)CNC(=O)CO1 575572397 352736197 /nfs/dbraw/zinc/73/61/97/352736197.db2.gz UTHPCLSTKJYXNZ-LURJTMIESA-N 0 0 165.139 0.157 10 0 ACAERN C[C@@H]1C[C@]1(C)C(=O)c1nnn(C)n1 575572463 352736503 /nfs/dbraw/zinc/73/65/03/352736503.db2.gz VVMPTAXCHCBBCY-XRGYYRRGSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@H]1C[C@@]1(C)C(=O)c1nnn(C)n1 575572464 352736531 /nfs/dbraw/zinc/73/65/31/352736531.db2.gz VVMPTAXCHCBBCY-YLWLKBPMSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@H]1C[C@]1(C)C(=O)c1nnn(C)n1 575572462 352736558 /nfs/dbraw/zinc/73/65/58/352736558.db2.gz VVMPTAXCHCBBCY-XNCJUZBTSA-N 0 0 180.211 0.439 10 0 ACAERN C[C@@H]1C[C@@]1(C)C(=O)c1nnn(C)n1 575572461 352736661 /nfs/dbraw/zinc/73/66/61/352736661.db2.gz VVMPTAXCHCBBCY-SVGQVSJJSA-N 0 0 180.211 0.439 10 0 ACAERN Cn1cnnc1C[C@H]1CSCC1=O 575572604 352737125 /nfs/dbraw/zinc/73/71/25/352737125.db2.gz RUKBEOWGWGEZAN-LURJTMIESA-N 0 0 197.263 0.290 10 0 ACAERN C[C@H](CF)Nc1cn[nH]c(=O)c1 575572627 352737138 /nfs/dbraw/zinc/73/71/38/352737138.db2.gz VYJIUPWHLCLLEJ-RXMQYKEDSA-N 0 0 171.175 0.952 10 0 ACAERN C[C@@H](CF)Nc1cn[nH]c(=O)c1 575572628 352737316 /nfs/dbraw/zinc/73/73/16/352737316.db2.gz VYJIUPWHLCLLEJ-YFKPBYRVSA-N 0 0 171.175 0.952 10 0 ACAERN Cn1cnnc1C[C@@H]1CSCC1=O 575572605 352737342 /nfs/dbraw/zinc/73/73/42/352737342.db2.gz RUKBEOWGWGEZAN-ZCFIWIBFSA-N 0 0 197.263 0.290 10 0 ACAERN CNC(=O)NC[C@H]1CCOC1(C)C 575572711 352738002 /nfs/dbraw/zinc/73/80/02/352738002.db2.gz PZSRZFHEOFVFMH-SSDOTTSWSA-N 0 0 186.255 0.731 10 0 ACAERN C[C@H](CF)Nc1cncc(N)n1 575572787 352738040 /nfs/dbraw/zinc/73/80/40/352738040.db2.gz QJLYNNHKUPZBOF-RXMQYKEDSA-N 0 0 170.191 0.829 10 0 ACAERN CNC(=O)NC[C@@H]1CCOC1(C)C 575572719 352738201 /nfs/dbraw/zinc/73/82/01/352738201.db2.gz PZSRZFHEOFVFMH-ZETCQYMHSA-N 0 0 186.255 0.731 10 0 ACAERN C[C@@H](CF)Nc1cncc(N)n1 575572789 352738268 /nfs/dbraw/zinc/73/82/68/352738268.db2.gz QJLYNNHKUPZBOF-YFKPBYRVSA-N 0 0 170.191 0.829 10 0 ACAERN N#C[N-]C(=O)C1C[C@@H]2CC[C@H](C1)[NH2+]2 575572704 352738301 /nfs/dbraw/zinc/73/83/01/352738301.db2.gz WQINTIXHWFNCSQ-IEESLHIDSA-N 0 0 179.223 0.114 10 0 ACAERN C[C@@H]1C[C@@]1(C)c1nc(CN)no1 575572870 352738467 /nfs/dbraw/zinc/73/84/67/352738467.db2.gz QVTIEKCOCHQYDV-SVGQVSJJSA-N 0 0 167.212 0.826 10 0 ACAERN C[C@H]([NH2+][C@]1(C)C[C@@H]1C)C(=O)[O-] 575572865 352738508 /nfs/dbraw/zinc/73/85/08/352738508.db2.gz QSIKDJPVUCAIFV-VMHSAVOQSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@@H]1C[C@]1(C)c1nc(CN)no1 575572872 352738511 /nfs/dbraw/zinc/73/85/11/352738511.db2.gz QVTIEKCOCHQYDV-XRGYYRRGSA-N 0 0 167.212 0.826 10 0 ACAERN C[C@H]1C[C@@]1(C)c1nc(CN)no1 575572873 352738617 /nfs/dbraw/zinc/73/86/17/352738617.db2.gz QVTIEKCOCHQYDV-YLWLKBPMSA-N 0 0 167.212 0.826 10 0 ACAERN Cc1ncc(N[C@H]2CNOC2)cn1 575572971 352738633 /nfs/dbraw/zinc/73/86/33/352738633.db2.gz XQTPBLVFMDBWIH-QMMMGPOBSA-N 0 0 180.211 0.100 10 0 ACAERN Cc1ncc(N[C@@H]2CNOC2)cn1 575572962 352738689 /nfs/dbraw/zinc/73/86/89/352738689.db2.gz XQTPBLVFMDBWIH-MRVPVSSYSA-N 0 0 180.211 0.100 10 0 ACAERN Cn1cc([C@@](C)(N)C(F)F)cn1 575572976 352738741 /nfs/dbraw/zinc/73/87/41/352738741.db2.gz VGBFKJKUGKNULY-SSDOTTSWSA-N 0 0 175.182 0.859 10 0 ACAERN C[C@H]([NH2+][C@@]1(C)C[C@@H]1C)C(=O)[O-] 575572864 352738812 /nfs/dbraw/zinc/73/88/12/352738812.db2.gz QSIKDJPVUCAIFV-HAFWLYHUSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@H]([NH2+][C@]1(C)C[C@H]1C)C(=O)[O-] 575572863 352738844 /nfs/dbraw/zinc/73/88/44/352738844.db2.gz QSIKDJPVUCAIFV-GKROBHDKSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@H]([NH2+][C@@]1(C)C[C@H]1C)C(=O)[O-] 575572862 352738856 /nfs/dbraw/zinc/73/88/56/352738856.db2.gz QSIKDJPVUCAIFV-CHKWXVPMSA-N 0 0 157.213 0.848 10 0 ACAERN C[C@H]1C[C@]1(C)c1nc(CN)no1 575572871 352738874 /nfs/dbraw/zinc/73/88/74/352738874.db2.gz QVTIEKCOCHQYDV-XNCJUZBTSA-N 0 0 167.212 0.826 10 0 ACAERN CC(=O)N(C)C(C)(C)C(N)=S 575572992 352739338 /nfs/dbraw/zinc/73/93/38/352739338.db2.gz XTSAJRUHYUMAFM-UHFFFAOYSA-N 0 0 174.269 0.529 10 0 ACAERN Cn1cc([C@](C)(N)C(F)F)cn1 575572977 352739345 /nfs/dbraw/zinc/73/93/45/352739345.db2.gz VGBFKJKUGKNULY-ZETCQYMHSA-N 0 0 175.182 0.859 10 0 ACAERN Cn1ccc(-c2ncc(C=O)o2)n1 575573088 352739474 /nfs/dbraw/zinc/73/94/74/352739474.db2.gz YUQBDQPWOHBDQN-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN O=Cc1cnc([C@@H]2COCCO2)o1 575573169 352740222 /nfs/dbraw/zinc/74/02/22/352740222.db2.gz ZDONCILCMZZHDR-ZETCQYMHSA-N 0 0 183.163 0.575 10 0 ACAERN O=Cc1cnc([C@H]2COCCO2)o1 575573155 352740448 /nfs/dbraw/zinc/74/04/48/352740448.db2.gz ZDONCILCMZZHDR-SSDOTTSWSA-N 0 0 183.163 0.575 10 0 ACAERN Cn1cnnc1C[C@@H]1CCCC1=O 575573325 352740924 /nfs/dbraw/zinc/74/09/24/352740924.db2.gz XEXRCBQYHAYVFZ-ZETCQYMHSA-N 0 0 179.223 0.727 10 0 ACAERN C[C@@H]1OC2(CCC2)C[NH2+][C@H]1C(=O)[O-] 575573359 352740986 /nfs/dbraw/zinc/74/09/86/352740986.db2.gz XRGDCDFOKGJAQU-NKWVEPMBSA-N 0 0 185.223 0.371 10 0 ACAERN C[C@@H]1OC2(CCC2)C[NH2+][C@@H]1C(=O)[O-] 575573352 352741020 /nfs/dbraw/zinc/74/10/20/352741020.db2.gz XRGDCDFOKGJAQU-BQBZGAKWSA-N 0 0 185.223 0.371 10 0 ACAERN Cn1cnnc1C[C@H]1CCCC1=O 575573324 352741036 /nfs/dbraw/zinc/74/10/36/352741036.db2.gz XEXRCBQYHAYVFZ-SSDOTTSWSA-N 0 0 179.223 0.727 10 0 ACAERN O=Cc1nnc([C@]23COC[C@H]2C3)s1 575573302 352741045 /nfs/dbraw/zinc/74/10/45/352741045.db2.gz WWIKVSZUXAYUJC-SVGQVSJJSA-N 0 0 196.231 0.639 10 0 ACAERN C[C@H]1OC2(CCC2)C[NH2+][C@@H]1C(=O)[O-] 575573364 352741094 /nfs/dbraw/zinc/74/10/94/352741094.db2.gz XRGDCDFOKGJAQU-RQJHMYQMSA-N 0 0 185.223 0.371 10 0 ACAERN C[C@@H]1C[C@@]([NH3+])(c2cn(C)nn2)CS1 575573462 352741570 /nfs/dbraw/zinc/74/15/70/352741570.db2.gz WDCYSMIOILGBMP-SVRRBLITSA-N 0 0 198.295 0.495 10 0 ACAERN C[C@H]1OC2(CCC2)C[NH2+][C@H]1C(=O)[O-] 575573362 352741187 /nfs/dbraw/zinc/74/11/87/352741187.db2.gz XRGDCDFOKGJAQU-RNFRBKRXSA-N 0 0 185.223 0.371 10 0 ACAERN O=Cc1nnc([C@@]23COC[C@@H]2C3)s1 575573303 352741246 /nfs/dbraw/zinc/74/12/46/352741246.db2.gz WWIKVSZUXAYUJC-XNCJUZBTSA-N 0 0 196.231 0.639 10 0 ACAERN C[C@@H]1C[C@]([NH3+])(c2cn(C)nn2)CS1 575573460 352741516 /nfs/dbraw/zinc/74/15/16/352741516.db2.gz WDCYSMIOILGBMP-HTRCEHHLSA-N 0 0 198.295 0.495 10 0 ACAERN C[C@H]1C[C@]([NH3+])(c2cn(C)nn2)CS1 575573461 352741646 /nfs/dbraw/zinc/74/16/46/352741646.db2.gz WDCYSMIOILGBMP-POYBYMJQSA-N 0 0 198.295 0.495 10 0 ACAERN C[C@H](F)CCN1CNCC1=O 575573418 352741701 /nfs/dbraw/zinc/74/17/01/352741701.db2.gz VLJLRCPPOXTQKV-LURJTMIESA-N 0 0 160.192 0.124 10 0 ACAERN C[C@H]1C[C@@]([NH3+])(c2cn(C)nn2)CS1 575573463 352741759 /nfs/dbraw/zinc/74/17/59/352741759.db2.gz WDCYSMIOILGBMP-XPUUQOCRSA-N 0 0 198.295 0.495 10 0 ACAERN CC1(C)OCC[C@@H]1CNC(N)=O 575573584 352741866 /nfs/dbraw/zinc/74/18/66/352741866.db2.gz WTQHMQBJDZMPEQ-ZCFIWIBFSA-N 0 0 172.228 0.470 10 0 ACAERN C[C@@H](CF)N1CCC(=O)C1=O 575573427 352741930 /nfs/dbraw/zinc/74/19/30/352741930.db2.gz VRJKXYQBBROGMX-YFKPBYRVSA-N 0 0 159.160 0.146 10 0 ACAERN CC1(C)OCC[C@H]1CNC(N)=O 575573582 352741984 /nfs/dbraw/zinc/74/19/84/352741984.db2.gz WTQHMQBJDZMPEQ-LURJTMIESA-N 0 0 172.228 0.470 10 0 ACAERN C[C@H](CF)N1CCC(=O)C1=O 575573425 352741988 /nfs/dbraw/zinc/74/19/88/352741988.db2.gz VRJKXYQBBROGMX-RXMQYKEDSA-N 0 0 159.160 0.146 10 0 ACAERN C[C@@H](F)CCN1CNCC1=O 575573420 352742015 /nfs/dbraw/zinc/74/20/15/352742015.db2.gz VLJLRCPPOXTQKV-ZCFIWIBFSA-N 0 0 160.192 0.124 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@@H](C)CF)C1=O 575573593 352742431 /nfs/dbraw/zinc/74/24/31/352742431.db2.gz WUVYTUFTBFCZOH-ACZMJKKPSA-N 0 0 174.219 0.511 10 0 ACAERN Cn1cncc1[C@](C)(N)C(F)F 575573590 352742457 /nfs/dbraw/zinc/74/24/57/352742457.db2.gz YOGIAOCWUGYZFF-ZETCQYMHSA-N 0 0 175.182 0.859 10 0 ACAERN CC1(C)OCC[C@H]1CNC(N)=S 575573691 352742500 /nfs/dbraw/zinc/74/25/00/352742500.db2.gz XSFXTYUEWCQTNA-LURJTMIESA-N 0 0 188.296 0.635 10 0 ACAERN C[C@@H]1N[C@@H](C)N([C@H](C)CF)C1=O 575573597 352742538 /nfs/dbraw/zinc/74/25/38/352742538.db2.gz WUVYTUFTBFCZOH-DSYKOEDSSA-N 0 0 174.219 0.511 10 0 ACAERN C[C@@H]1N[C@@H](C)N([C@@H](C)CF)C1=O 575573599 352742558 /nfs/dbraw/zinc/74/25/58/352742558.db2.gz WUVYTUFTBFCZOH-LYFYHCNISA-N 0 0 174.219 0.511 10 0 ACAERN Cn1cncc1[C@@](C)(N)C(F)F 575573588 352742572 /nfs/dbraw/zinc/74/25/72/352742572.db2.gz YOGIAOCWUGYZFF-SSDOTTSWSA-N 0 0 175.182 0.859 10 0 ACAERN C[C@@H]1N[C@H](C)N([C@H](C)CF)C1=O 575573601 352742584 /nfs/dbraw/zinc/74/25/84/352742584.db2.gz WUVYTUFTBFCZOH-VQVTYTSYSA-N 0 0 174.219 0.511 10 0 ACAERN CC1(C)OCC[C@@H]1CNC(N)=S 575573692 352742632 /nfs/dbraw/zinc/74/26/32/352742632.db2.gz XSFXTYUEWCQTNA-ZCFIWIBFSA-N 0 0 188.296 0.635 10 0 ACAERN C[C@@H](CF)N1C(=O)C2(CC2)N[C@@H]1C 575573721 352742928 /nfs/dbraw/zinc/74/29/28/352742928.db2.gz YACOXMKSHCQWNS-BQBZGAKWSA-N 0 0 186.230 0.655 10 0 ACAERN Cn1cc(-c2ncc(C=O)o2)cn1 575573824 352742982 /nfs/dbraw/zinc/74/29/82/352742982.db2.gz YOAMAAUVDMIPNT-UHFFFAOYSA-N 0 0 177.163 0.888 10 0 ACAERN C[C@H](CF)N1C(=O)C2(CC2)N[C@H]1C 575573723 352743018 /nfs/dbraw/zinc/74/30/18/352743018.db2.gz YACOXMKSHCQWNS-RNFRBKRXSA-N 0 0 186.230 0.655 10 0 ACAERN CCC(=O)Cc1nncn1C 575573740 352743118 /nfs/dbraw/zinc/74/31/18/352743118.db2.gz ZRAWIYUPOSGLLG-UHFFFAOYSA-N 0 0 153.185 0.337 10 0 ACAERN C[C@@H](CF)N1C(=O)C2(CC2)N[C@H]1C 575573722 352743138 /nfs/dbraw/zinc/74/31/38/352743138.db2.gz YACOXMKSHCQWNS-NKWVEPMBSA-N 0 0 186.230 0.655 10 0 ACAERN O=Cc1nnc(-c2ccncn2)s1 575573762 352743155 /nfs/dbraw/zinc/74/31/55/352743155.db2.gz ZZGNQGFOMUPLRV-UHFFFAOYSA-N 0 0 192.203 0.808 10 0 ACAERN C[C@H]1NC2(CC2)C(=O)N1[C@H](C)CF 575573724 352743231 /nfs/dbraw/zinc/74/32/31/352743231.db2.gz YACOXMKSHCQWNS-RQJHMYQMSA-N 0 0 186.230 0.655 10 0 ACAERN C[C@H](CF)N1CCC(=O)C1 575573875 352743708 /nfs/dbraw/zinc/74/37/08/352743708.db2.gz ZKJOCPKSOBOKFV-ZCFIWIBFSA-N 0 0 145.177 0.619 10 0 ACAERN C[C@@H](CF)N1CCC(=O)C1 575573874 352743777 /nfs/dbraw/zinc/74/37/77/352743777.db2.gz ZKJOCPKSOBOKFV-LURJTMIESA-N 0 0 145.177 0.619 10 0 ACAERN Cn1ccc(-c2[nH]nc(N)c2F)n1 575573927 352743812 /nfs/dbraw/zinc/74/38/12/352743812.db2.gz CYGITPBWKUVYNQ-UHFFFAOYSA-N 0 0 181.174 0.532 10 0 ACAERN N#CNC(=O)c1cc(O)ccc1F 575574116 352744370 /nfs/dbraw/zinc/74/43/70/352744370.db2.gz IGKOBQYYAXQRLK-UHFFFAOYSA-N 0 0 180.138 0.742 10 0 ACAERN Cn1nc(-c2cc[nH]n2)c(F)c1N 575574123 352744726 /nfs/dbraw/zinc/74/47/26/352744726.db2.gz IPXNEFLTSKPWAY-UHFFFAOYSA-N 0 0 181.174 0.532 10 0 ACAERN CCc1nn(C)c(N)c1F 575574124 352744738 /nfs/dbraw/zinc/74/47/38/352744738.db2.gz IQGNNPLBURYFSH-UHFFFAOYSA-N 0 0 143.165 0.704 10 0 ACAERN Cn1nc(-c2cn[nH]c2)c(F)c1N 575574117 352744742 /nfs/dbraw/zinc/74/47/42/352744742.db2.gz IHTPQCHMUPOSQF-UHFFFAOYSA-N 0 0 181.174 0.532 10 0 ACAERN CCC(=O)[C@H](N)C(F)(F)F 575574279 352744999 /nfs/dbraw/zinc/74/49/99/352744999.db2.gz OSWGNHLVRDSEBG-BYPYZUCNSA-N 0 0 155.119 0.855 10 0 ACAERN N[C@H](C(=O)C1CC1)C(F)(F)F 575574195 352745077 /nfs/dbraw/zinc/74/50/77/352745077.db2.gz LNLPWKITZFESLD-RXMQYKEDSA-N 0 0 167.130 0.855 10 0 ACAERN CCC(=O)[C@@H](N)C(F)(F)F 575574280 352745209 /nfs/dbraw/zinc/74/52/09/352745209.db2.gz OSWGNHLVRDSEBG-SCSAIBSYSA-N 0 0 155.119 0.855 10 0 ACAERN N[C@@H](C(=O)C1CC1)C(F)(F)F 575574196 352745267 /nfs/dbraw/zinc/74/52/67/352745267.db2.gz LNLPWKITZFESLD-YFKPBYRVSA-N 0 0 167.130 0.855 10 0 ACAERN CC1(C)C[C@@H]1c1ncn(N)c1N 575574331 352745722 /nfs/dbraw/zinc/74/57/22/352745722.db2.gz RJBQTLTXKDYMCS-RXMQYKEDSA-N 0 0 166.228 0.693 10 0 ACAERN CC1(C)C[C@H]1c1ncn(N)c1N 575574332 352745833 /nfs/dbraw/zinc/74/58/33/352745833.db2.gz RJBQTLTXKDYMCS-YFKPBYRVSA-N 0 0 166.228 0.693 10 0 ACAERN Nc1n[nH]c(-c2cccnn2)c1F 575574439 352745929 /nfs/dbraw/zinc/74/59/29/352745929.db2.gz SKWGVNMALBAZOS-UHFFFAOYSA-N 0 0 179.158 0.588 10 0 ACAERN CC1(C)C[C@H]1[C@@H]([NH3+])c1nnn[n-]1 575574554 352746478 /nfs/dbraw/zinc/74/64/78/352746478.db2.gz ZPBBRKLIEHZIBR-CRCLSJGQSA-N 0 0 167.216 0.246 10 0 ACAERN C1C[C@@H]2CN(c3nn[nH]n3)[C@@H]2C1 575574590 352746490 /nfs/dbraw/zinc/74/64/90/352746490.db2.gz FEEYUZHLQDBDQN-PHDIDXHHSA-N 0 0 165.200 0.188 10 0 ACAERN CC1(C)C[C@H]1[C@H]([NH3+])c1nnn[n-]1 575574557 352746558 /nfs/dbraw/zinc/74/65/58/352746558.db2.gz ZPBBRKLIEHZIBR-WHFBIAKZSA-N 0 0 167.216 0.246 10 0 ACAERN C1C[C@H]2[C@H](C1)CN2c1nn[nH]n1 575574591 352746585 /nfs/dbraw/zinc/74/65/85/352746585.db2.gz FEEYUZHLQDBDQN-RITPCOANSA-N 0 0 165.200 0.188 10 0 ACAERN CC1(C)C[C@@H]1[C@@H]([NH3+])c1nnn[n-]1 575574555 352746634 /nfs/dbraw/zinc/74/66/34/352746634.db2.gz ZPBBRKLIEHZIBR-RFZPGFLSSA-N 0 0 167.216 0.246 10 0 ACAERN CC1(C)CCCN(c2nn[nH]n2)C1 575574716 352747326 /nfs/dbraw/zinc/74/73/26/352747326.db2.gz YAPPMDQPXCXZJO-UHFFFAOYSA-N 0 0 181.243 0.826 10 0 ACAERN C1CCCN(c2nn[nH]n2)CCC1 575574603 352746702 /nfs/dbraw/zinc/74/67/02/352746702.db2.gz GDNLMKYGLBNBLL-UHFFFAOYSA-N 0 0 181.243 0.970 10 0 ACAERN C1C[C@H]2CN(c3nn[nH]n3)[C@H]2C1 575574592 352746725 /nfs/dbraw/zinc/74/67/25/352746725.db2.gz FEEYUZHLQDBDQN-WDSKDSINSA-N 0 0 165.200 0.188 10 0 ACAERN C1C[C@H]2CN(c3nn[nH]n3)[C@@H]2C1 575574589 352746778 /nfs/dbraw/zinc/74/67/78/352746778.db2.gz FEEYUZHLQDBDQN-NTSWFWBYSA-N 0 0 165.200 0.188 10 0 ACAERN CN(c1nn[nH]n1)[C@@H]1CCCSC1 575574623 352747077 /nfs/dbraw/zinc/74/70/77/352747077.db2.gz JNHSFMJVCPTECR-ZCFIWIBFSA-N 0 0 199.283 0.532 10 0 ACAERN C[C@@H]1CSCCN1c1nn[nH]n1 575574676 352747105 /nfs/dbraw/zinc/74/71/05/352747105.db2.gz OWYDYPIGMJJXBT-RXMQYKEDSA-N 0 0 185.256 0.141 10 0 ACAERN Cc1nnc(Cc2ccn(C)n2)[nH]1 575574614 352747144 /nfs/dbraw/zinc/74/71/44/352747144.db2.gz HQCZVTMUDJFGGW-UHFFFAOYSA-N 0 0 177.211 0.437 10 0 ACAERN C[C@H]1CCCCCN1c1nn[nH]n1 575574687 352747155 /nfs/dbraw/zinc/74/71/55/352747155.db2.gz RZSMPRBNCMVFGE-ZETCQYMHSA-N 0 0 181.243 0.969 10 0 ACAERN C[C@H]1CSCCN1c1nn[nH]n1 575574677 352747164 /nfs/dbraw/zinc/74/71/64/352747164.db2.gz OWYDYPIGMJJXBT-YFKPBYRVSA-N 0 0 185.256 0.141 10 0 ACAERN C1CC2CCC1N2c1nn[nH]n1 575574717 352747176 /nfs/dbraw/zinc/74/71/76/352747176.db2.gz YGZQPAXMUDBMQL-UHFFFAOYSA-N 0 0 165.200 0.331 10 0 ACAERN C[C@@H]1CCCCCN1c1nn[nH]n1 575574686 352747258 /nfs/dbraw/zinc/74/72/58/352747258.db2.gz RZSMPRBNCMVFGE-SSDOTTSWSA-N 0 0 181.243 0.969 10 0 ACAERN CC1(C)[C@H]2CN(c3nn[nH]n3)C[C@H]21 575574632 352747248 /nfs/dbraw/zinc/74/72/48/352747248.db2.gz JZFYMNCASDNOLY-OLQVQODUSA-N 0 0 179.227 0.292 10 0 ACAERN CN(c1nn[nH]n1)C(C)(C)C 575574644 352747268 /nfs/dbraw/zinc/74/72/68/352747268.db2.gz LLBDOIUOOVCAAA-UHFFFAOYSA-N 0 0 155.205 0.434 10 0 ACAERN FC1(F)CCN(c2nn[nH]n2)CC1 575574615 352747339 /nfs/dbraw/zinc/74/73/39/352747339.db2.gz HXCQMULHQAOHFQ-UHFFFAOYSA-N 0 0 189.169 0.435 10 0 ACAERN C[C@H]1CCCN(c2nn[nH]n2)CC1 575574625 352747478 /nfs/dbraw/zinc/74/74/78/352747478.db2.gz JPPZASWARHUYIV-ZETCQYMHSA-N 0 0 181.243 0.826 10 0 ACAERN CCN(c1nn[nH]n1)C(C)C 575574616 352747495 /nfs/dbraw/zinc/74/74/95/352747495.db2.gz IBLQWKPYPDKVHB-UHFFFAOYSA-N 0 0 155.205 0.434 10 0 ACAERN C1CC2(C1)CCN2c1nn[nH]n1 575574661 352747514 /nfs/dbraw/zinc/74/75/14/352747514.db2.gz MQQDNEDRBWMYJV-UHFFFAOYSA-N 0 0 165.200 0.333 10 0 ACAERN C[C@@H]1CCCN(c2nn[nH]n2)CC1 575574624 352747521 /nfs/dbraw/zinc/74/75/21/352747521.db2.gz JPPZASWARHUYIV-SSDOTTSWSA-N 0 0 181.243 0.826 10 0 ACAERN C[C@H](NN)c1cccnn1 575574796 352747910 /nfs/dbraw/zinc/74/79/10/352747910.db2.gz ARVBLADOQZZKDX-YFKPBYRVSA-N 0 0 138.174 0.001 10 0 ACAERN O=C([O-])[C@@]12C[C@@H]1C[N@@H+](C1CSC1)C2 575574860 352747951 /nfs/dbraw/zinc/74/79/51/352747951.db2.gz BSRMORKLVYZVND-HZGVNTEJSA-N 0 0 199.275 0.508 10 0 ACAERN C[C@@H]1CCN(c2nn[nH]n2)[C@H](C)C1 575574725 352747959 /nfs/dbraw/zinc/74/79/59/352747959.db2.gz YMQNZKWSCIMCBU-RNFRBKRXSA-N 0 0 181.243 0.825 10 0 ACAERN O=C(Nc1cnsc1)c1nc[nH]n1 575574842 352747963 /nfs/dbraw/zinc/74/79/63/352747963.db2.gz FYTZEJZVPSWCNF-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN Cn1nccc1-c1cncc(=O)[nH]1 575574807 352747969 /nfs/dbraw/zinc/74/79/69/352747969.db2.gz CEPYBBIXOISCQJ-UHFFFAOYSA-N 0 0 176.179 0.170 10 0 ACAERN C[C@H]1CCN(c2nn[nH]n2)[C@H](C)C1 575574724 352748004 /nfs/dbraw/zinc/74/80/04/352748004.db2.gz YMQNZKWSCIMCBU-NKWVEPMBSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1CCN(c2nn[nH]n2)[C@@H](C)C1 575574723 352748014 /nfs/dbraw/zinc/74/80/14/352748014.db2.gz YMQNZKWSCIMCBU-BQBZGAKWSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@@]1(C(F)F)COCC(=O)N1 575574798 352748073 /nfs/dbraw/zinc/74/80/73/352748073.db2.gz ARWBXGIKRZKOKD-LURJTMIESA-N 0 0 165.139 0.157 10 0 ACAERN O=c1[nH]ccnc1[C@@H]1CCCO1 575574828 352748121 /nfs/dbraw/zinc/74/81/21/352748121.db2.gz FOJBQIVEAFEVKW-LURJTMIESA-N 0 0 166.180 0.621 10 0 ACAERN O=c1[nH]ccnc1[C@H]1CCCO1 575574830 352748143 /nfs/dbraw/zinc/74/81/43/352748143.db2.gz FOJBQIVEAFEVKW-ZCFIWIBFSA-N 0 0 166.180 0.621 10 0 ACAERN C[C@]1(C(F)F)COCC(=O)N1 575574799 352748151 /nfs/dbraw/zinc/74/81/51/352748151.db2.gz ARWBXGIKRZKOKD-ZCFIWIBFSA-N 0 0 165.139 0.157 10 0 ACAERN C[C@H]1C[C@H](C)CCN1c1nn[nH]n1 575574726 352748157 /nfs/dbraw/zinc/74/81/57/352748157.db2.gz YMQNZKWSCIMCBU-RQJHMYQMSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@@H](NN)c1cccnn1 575574795 352748183 /nfs/dbraw/zinc/74/81/83/352748183.db2.gz ARVBLADOQZZKDX-RXMQYKEDSA-N 0 0 138.174 0.001 10 0 ACAERN O=C([O-])[C@]12C[C@H]1C[N@@H+](C1CSC1)C2 575574865 352748236 /nfs/dbraw/zinc/74/82/36/352748236.db2.gz 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/nfs/dbraw/zinc/76/15/09/352761509.db2.gz YGHGTJSJWVBUII-XVKPBYJWSA-N 0 0 181.235 0.945 10 0 ACAERN C/C=C/[C@@H](NN)[C@H]1CCOC1 575577420 352761513 /nfs/dbraw/zinc/76/15/13/352761513.db2.gz XTVBZCPEJIBVBR-RIAPOHOLSA-N 0 0 156.229 0.431 10 0 ACAERN Cn1c(Cl)cnc1CCNN 575577443 352761540 /nfs/dbraw/zinc/76/15/40/352761540.db2.gz YARKRMZCZPQLMX-UHFFFAOYSA-N 0 0 174.635 0.079 10 0 ACAERN [NH3+]Cc1c[n-]n(C2CCCC2)c1=O 575577501 352761826 /nfs/dbraw/zinc/76/18/26/352761826.db2.gz PNIHHQSLKZCYNH-SSDOTTSWSA-N 0 0 181.239 0.332 10 0 ACAERN CC1(C)C[C@H]1[C@@H]1NC(=O)CC1=O 575577548 352761850 /nfs/dbraw/zinc/76/18/50/352761850.db2.gz PTKCBOXAVDGUIZ-XNCJUZBTSA-N 0 0 167.208 0.490 10 0 ACAERN CC1(C)C[C@H]1[C@H]1NC(=O)CC1=O 575577554 352761854 /nfs/dbraw/zinc/76/18/54/352761854.db2.gz PTKCBOXAVDGUIZ-YLWLKBPMSA-N 0 0 167.208 0.490 10 0 ACAERN CC1(C)C[C@@H]1[C@H]1NC(=O)CC1=O 575577546 352761913 /nfs/dbraw/zinc/76/19/13/352761913.db2.gz PTKCBOXAVDGUIZ-SVGQVSJJSA-N 0 0 167.208 0.490 10 0 ACAERN 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/nfs/dbraw/zinc/76/36/51/352763651.db2.gz RAHPITYQRDQLLQ-RNFRBKRXSA-N 0 0 152.197 0.624 10 0 ACAERN Cn1nnnc1-c1ccccc1O 575577835 352763699 /nfs/dbraw/zinc/76/36/99/352763699.db2.gz LTBPBKGNKVJCPM-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1nc(C(=O)[C@H](C)O)cn1C 575577824 352763768 /nfs/dbraw/zinc/76/37/68/352763768.db2.gz LGQDRXXGNGSDLG-YFKPBYRVSA-N 0 0 168.196 0.292 10 0 ACAERN Cc1nc(C(=O)C(C)(C)O)cn1C 575577804 352763792 /nfs/dbraw/zinc/76/37/92/352763792.db2.gz LDNHQYHDBMQEHC-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN Cc1ccc([C@@H]2NNC(=O)[C@@H]2C)o1 575577858 352763799 /nfs/dbraw/zinc/76/37/99/352763799.db2.gz LZJBEEYRSGWLEE-HTRCEHHLSA-N 0 0 180.207 0.900 10 0 ACAERN Cc1ccc([C@@H]2NNC(=O)[C@H]2C)o1 575577864 352763898 /nfs/dbraw/zinc/76/38/98/352763898.db2.gz LZJBEEYRSGWLEE-POYBYMJQSA-N 0 0 180.207 0.900 10 0 ACAERN Cc1nc(C(=O)[C@@H](C)O)cn1C 575577808 352763966 /nfs/dbraw/zinc/76/39/66/352763966.db2.gz LGQDRXXGNGSDLG-RXMQYKEDSA-N 0 0 168.196 0.292 10 0 ACAERN 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/nfs/dbraw/zinc/77/09/55/352770955.db2.gz YPKIOVWQUBFSQP-ZCFIWIBFSA-N 0 0 166.180 0.654 10 0 ACAERN Cc1c[nH]c(CN(C)C#N)n1 575579218 352771448 /nfs/dbraw/zinc/77/14/48/352771448.db2.gz PVLRQQTUMYINLI-UHFFFAOYSA-N 0 0 150.185 0.631 10 0 ACAERN CC(=O)C[C@H]1CCCN1C#N 575579312 352771581 /nfs/dbraw/zinc/77/15/81/352771581.db2.gz WZOHOBKAVKTOJA-MRVPVSSYSA-N 0 0 152.197 0.911 10 0 ACAERN CC(=O)C[C@@H]1CCCN1C#N 575579313 352771623 /nfs/dbraw/zinc/77/16/23/352771623.db2.gz WZOHOBKAVKTOJA-QMMMGPOBSA-N 0 0 152.197 0.911 10 0 ACAERN Cc1csc([C@@H]2NNC(=O)[C@H]2C)n1 575579744 352772637 /nfs/dbraw/zinc/77/26/37/352772637.db2.gz MWNCXHXGWIJWSA-NTSWFWBYSA-N 0 0 197.263 0.763 10 0 ACAERN Cc1csc([C@@H]2NNC(=O)[C@@H]2C)n1 575579747 352772656 /nfs/dbraw/zinc/77/26/56/352772656.db2.gz MWNCXHXGWIJWSA-PHDIDXHHSA-N 0 0 197.263 0.763 10 0 ACAERN CNNc1cc(=O)[nH]c(C)n1 575579571 352772672 /nfs/dbraw/zinc/77/26/72/352772672.db2.gz VEXPVYGYYUFJKB-UHFFFAOYSA-N 0 0 154.173 0.037 10 0 ACAERN CC[C@H]1CCN(c2nn[nH]n2)C1 575579673 352772774 /nfs/dbraw/zinc/77/27/74/352772774.db2.gz ZARMOWDMPOHBNQ-LURJTMIESA-N 0 0 167.216 0.436 10 0 ACAERN Cc1csc([C@H]2NNC(=O)[C@@H]2C)n1 575579752 352772798 /nfs/dbraw/zinc/77/27/98/352772798.db2.gz MWNCXHXGWIJWSA-RITPCOANSA-N 0 0 197.263 0.763 10 0 ACAERN CC[C@@H]1CCN(c2nn[nH]n2)C1 575579677 352773054 /nfs/dbraw/zinc/77/30/54/352773054.db2.gz ZARMOWDMPOHBNQ-ZCFIWIBFSA-N 0 0 167.216 0.436 10 0 ACAERN CCNc1cn(C)nn1 575579853 352773577 /nfs/dbraw/zinc/77/35/77/352773577.db2.gz NBZWRUICDOQXBE-UHFFFAOYSA-N 0 0 126.163 0.247 10 0 ACAERN Cc1csc([C@H]2NNC(=O)[C@H]2C)n1 575579757 352773881 /nfs/dbraw/zinc/77/38/81/352773881.db2.gz MWNCXHXGWIJWSA-WDSKDSINSA-N 0 0 197.263 0.763 10 0 ACAERN C[C@H]1C[C@H]1CNc1cn(C)nn1 575579940 352774337 /nfs/dbraw/zinc/77/43/37/352774337.db2.gz ORPGUMNJGMVFCJ-BQBZGAKWSA-N 0 0 166.228 0.883 10 0 ACAERN C[C@H]1C[C@@H]1CNc1cn(C)nn1 575579941 352774381 /nfs/dbraw/zinc/77/43/81/352774381.db2.gz ORPGUMNJGMVFCJ-NKWVEPMBSA-N 0 0 166.228 0.883 10 0 ACAERN Cc1nc(NC2CSC2)cc(N)[nH+]1 575579961 352774409 /nfs/dbraw/zinc/77/44/09/352774409.db2.gz OXRPPHJVPMQIAD-UHFFFAOYSA-N 0 0 196.279 0.895 10 0 ACAERN CCc1cnc([C@H]2CC(=O)NN2)s1 575579974 352774415 /nfs/dbraw/zinc/77/44/15/352774415.db2.gz PVCIKNZWHIAXBL-ZCFIWIBFSA-N 0 0 197.263 0.771 10 0 ACAERN CCc1cnc([C@@H]2CC(=O)NN2)s1 575579973 352774506 /nfs/dbraw/zinc/77/45/06/352774506.db2.gz PVCIKNZWHIAXBL-LURJTMIESA-N 0 0 197.263 0.771 10 0 ACAERN C[C@@H]1C[C@@H]1CNc1cn(C)nn1 575579945 352774508 /nfs/dbraw/zinc/77/45/08/352774508.db2.gz ORPGUMNJGMVFCJ-RNFRBKRXSA-N 0 0 166.228 0.883 10 0 ACAERN C[C@@H]1C[C@H]1CNc1cn(C)nn1 575579946 352774525 /nfs/dbraw/zinc/77/45/25/352774525.db2.gz ORPGUMNJGMVFCJ-RQJHMYQMSA-N 0 0 166.228 0.883 10 0 ACAERN O=C([O-])C[NH+]1CC(C2CC2)C1 575580075 352774818 /nfs/dbraw/zinc/77/48/18/352774818.db2.gz TXSGXJCCOYAWNW-UHFFFAOYSA-N 0 0 155.197 0.413 10 0 ACAERN O=Cc1cnc(-c2cccnn2)o1 575580048 352775236 /nfs/dbraw/zinc/77/52/36/352775236.db2.gz SESMOVNICCGPEF-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN Nc1cncc(NC2CSC2)n1 575580139 352775541 /nfs/dbraw/zinc/77/55/41/352775541.db2.gz PRXWKXIMJAMJLN-UHFFFAOYSA-N 0 0 182.252 0.586 10 0 ACAERN Cc1cc(C2(N)COC2)sn1 575580205 352775555 /nfs/dbraw/zinc/77/55/55/352775555.db2.gz QZUSIGVBKFMFOI-UHFFFAOYSA-N 0 0 170.237 0.636 10 0 ACAERN CC1(C)C[C@H]1[C@@H]1NCCNC1=O 575580292 352776313 /nfs/dbraw/zinc/77/63/13/352776313.db2.gz AIPGPBUBHMSNML-BQBZGAKWSA-N 0 0 168.240 0.121 10 0 ACAERN Cc1cc([C@H]2NNC(=O)[C@H]2C)sn1 575580240 352776322 /nfs/dbraw/zinc/77/63/22/352776322.db2.gz XKAGBTZWBZJDPC-FSPLSTOPSA-N 0 0 197.263 0.763 10 0 ACAERN Cc1cc([C@@H]2NNC(=O)[C@@H]2C)sn1 575580241 352776370 /nfs/dbraw/zinc/77/63/70/352776370.db2.gz XKAGBTZWBZJDPC-IYSWYEEDSA-N 0 0 197.263 0.763 10 0 ACAERN CC1(C)C[C@H]1[C@H]1NCCNC1=O 575580293 352776374 /nfs/dbraw/zinc/77/63/74/352776374.db2.gz AIPGPBUBHMSNML-NKWVEPMBSA-N 0 0 168.240 0.121 10 0 ACAERN CC1(C)C[C@@H]1[C@H]1NCCNC1=O 575580294 352776418 /nfs/dbraw/zinc/77/64/18/352776418.db2.gz AIPGPBUBHMSNML-RNFRBKRXSA-N 0 0 168.240 0.121 10 0 ACAERN Cc1cc([C@@H]2NNC(=O)[C@H]2C)sn1 575580239 352776436 /nfs/dbraw/zinc/77/64/36/352776436.db2.gz XKAGBTZWBZJDPC-CAHLUQPWSA-N 0 0 197.263 0.763 10 0 ACAERN Cc1c(N)ncnc1NC1CSC1 575580411 352776970 /nfs/dbraw/zinc/77/69/70/352776970.db2.gz SKXZRPDCNAPAPZ-UHFFFAOYSA-N 0 0 196.279 0.895 10 0 ACAERN CC1(C)C[C@@H]1[C@@H]1NCCNC1=O 575580295 352776597 /nfs/dbraw/zinc/77/65/97/352776597.db2.gz AIPGPBUBHMSNML-RQJHMYQMSA-N 0 0 168.240 0.121 10 0 ACAERN Cc1cc([C@H]2NNC(=O)[C@@H]2C)sn1 575580242 352776673 /nfs/dbraw/zinc/77/66/73/352776673.db2.gz XKAGBTZWBZJDPC-VDTYLAMSSA-N 0 0 197.263 0.763 10 0 ACAERN Cc1n[nH]c(C)c1N[C@H]1CNOC1 575580415 352777016 /nfs/dbraw/zinc/77/70/16/352777016.db2.gz SOYGKEHUBUUCGQ-ZETCQYMHSA-N 0 0 182.227 0.342 10 0 ACAERN Cc1csc([C@](C)(N)C(N)=O)n1 575580361 352777213 /nfs/dbraw/zinc/77/72/13/352777213.db2.gz CGFTZBVVLUZBKS-SSDOTTSWSA-N 0 0 185.252 0.111 10 0 ACAERN C[C@H](CF)Nc1cc(=O)[nH]cn1 575580416 352777257 /nfs/dbraw/zinc/77/72/57/352777257.db2.gz SOZYDQJUXNBAGE-RXMQYKEDSA-N 0 0 171.175 0.952 10 0 ACAERN Cc1n[nH]c(C)c1N[C@@H]1CNOC1 575580414 352777342 /nfs/dbraw/zinc/77/73/42/352777342.db2.gz SOYGKEHUBUUCGQ-SSDOTTSWSA-N 0 0 182.227 0.342 10 0 ACAERN C[C@@H](CF)Nc1cc(=O)[nH]cn1 575580417 352777422 /nfs/dbraw/zinc/77/74/22/352777422.db2.gz SOZYDQJUXNBAGE-YFKPBYRVSA-N 0 0 171.175 0.952 10 0 ACAERN Cc1csc([C@@](C)(N)C(N)=O)n1 575580362 352777465 /nfs/dbraw/zinc/77/74/65/352777465.db2.gz CGFTZBVVLUZBKS-ZETCQYMHSA-N 0 0 185.252 0.111 10 0 ACAERN C[C@@H](CF)NC1COC1 575580602 352777696 /nfs/dbraw/zinc/77/76/96/352777696.db2.gz VFUYSAXNLRHIAI-YFKPBYRVSA-N 0 0 133.166 0.333 10 0 ACAERN CC1(C)C[C@@H]1[C@H]([NH3+])CC(=O)[O-] 575580599 352777725 /nfs/dbraw/zinc/77/77/25/352777725.db2.gz FHSNMSREWFVTHR-PHDIDXHHSA-N 0 0 157.213 0.835 10 0 ACAERN NC1(c2cncs2)COC1 575580527 352777911 /nfs/dbraw/zinc/77/79/11/352777911.db2.gz CYGRJVFGSCNZOU-UHFFFAOYSA-N 0 0 156.210 0.327 10 0 ACAERN Nc1cc(C(=O)NC2CSC2)no1 575580609 352777954 /nfs/dbraw/zinc/77/79/54/352777954.db2.gz VJJKJJFRXHKZLO-UHFFFAOYSA-N 0 0 199.235 0.102 10 0 ACAERN Cc1ncc(C2(N)COC2)s1 575580555 352778094 /nfs/dbraw/zinc/77/80/94/352778094.db2.gz DHXBNWVTPPRQFP-UHFFFAOYSA-N 0 0 170.237 0.636 10 0 ACAERN CC1(C)C[C@H]1[C@H]([NH3+])CC(=O)[O-] 575580598 352778113 /nfs/dbraw/zinc/77/81/13/352778113.db2.gz FHSNMSREWFVTHR-NTSWFWBYSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)C[C@@H]1[C@@H]([NH3+])CC(=O)[O-] 575580600 352778131 /nfs/dbraw/zinc/77/81/31/352778131.db2.gz FHSNMSREWFVTHR-RITPCOANSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H](CF)NC1COC1 575580601 352778310 /nfs/dbraw/zinc/77/83/10/352778310.db2.gz VFUYSAXNLRHIAI-RXMQYKEDSA-N 0 0 133.166 0.333 10 0 ACAERN Nc1c([C@@H]2CC23CC3)ncn1N 575580716 352778731 /nfs/dbraw/zinc/77/87/31/352778731.db2.gz FTECHEPORJVRBE-YFKPBYRVSA-N 0 0 164.212 0.447 10 0 ACAERN C[C@@H](CF)Nc1ncncc1N 575580636 352778824 /nfs/dbraw/zinc/77/88/24/352778824.db2.gz VRHXYOHLYCSIAW-YFKPBYRVSA-N 0 0 170.191 0.829 10 0 ACAERN CC1(C)C[C@H]1[C@@H]([NH3+])CC(=O)[O-] 575580703 352778959 /nfs/dbraw/zinc/77/89/59/352778959.db2.gz FHSNMSREWFVTHR-WDSKDSINSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H](CF)Nc1ncncc1N 575580635 352779051 /nfs/dbraw/zinc/77/90/51/352779051.db2.gz VRHXYOHLYCSIAW-RXMQYKEDSA-N 0 0 170.191 0.829 10 0 ACAERN Nc1c([C@H]2CC23CC3)ncn1N 575580715 352779068 /nfs/dbraw/zinc/77/90/68/352779068.db2.gz FTECHEPORJVRBE-RXMQYKEDSA-N 0 0 164.212 0.447 10 0 ACAERN Cn1cc(NCC2CC2)nn1 575580637 352779083 /nfs/dbraw/zinc/77/90/83/352779083.db2.gz VSJRQEPXAAQJNU-UHFFFAOYSA-N 0 0 152.201 0.637 10 0 ACAERN C[C@@H](CF)Nc1ncc(N)cn1 575580818 352779496 /nfs/dbraw/zinc/77/94/96/352779496.db2.gz XMFPTRHMQAQFJO-YFKPBYRVSA-N 0 0 170.191 0.829 10 0 ACAERN C[C@H](CF)Nc1ncc(N)cn1 575580816 352779498 /nfs/dbraw/zinc/77/94/98/352779498.db2.gz XMFPTRHMQAQFJO-RXMQYKEDSA-N 0 0 170.191 0.829 10 0 ACAERN CCc1nc([C@@H]2C[C@@H]2C)c(N)n1N 575580872 352779614 /nfs/dbraw/zinc/77/96/14/352779614.db2.gz HRVDCSJCDUWRMM-NTSWFWBYSA-N 0 0 180.255 0.865 10 0 ACAERN COc1ccncc1C1(N)COC1 575580776 352779783 /nfs/dbraw/zinc/77/97/83/352779783.db2.gz GVLOXSWQQSYDAJ-UHFFFAOYSA-N 0 0 180.207 0.274 10 0 ACAERN CCc1nc([C@H]2C[C@@H]2C)c(N)n1N 575580903 352780240 /nfs/dbraw/zinc/78/02/40/352780240.db2.gz HRVDCSJCDUWRMM-WDSKDSINSA-N 0 0 180.255 0.865 10 0 ACAERN CCc1nc([C@@H]2C[C@H]2C)c(N)n1N 575580901 352780314 /nfs/dbraw/zinc/78/03/14/352780314.db2.gz HRVDCSJCDUWRMM-PHDIDXHHSA-N 0 0 180.255 0.865 10 0 ACAERN CC1(C)C[C@H]1[C@H]([NH3+])C(=O)[O-] 575581105 352780345 /nfs/dbraw/zinc/78/03/45/352780345.db2.gz JRBNAKGFCLQIFJ-WHFBIAKZSA-N 0 0 143.186 0.444 10 0 ACAERN CC1(C)C[C@@H]1[C@H]([NH3+])C(=O)[O-] 575581104 352780367 /nfs/dbraw/zinc/78/03/67/352780367.db2.gz JRBNAKGFCLQIFJ-UHNVWZDZSA-N 0 0 143.186 0.444 10 0 ACAERN CCc1nc([C@H]2C[C@H]2C)c(N)n1N 575580902 352780450 /nfs/dbraw/zinc/78/04/50/352780450.db2.gz HRVDCSJCDUWRMM-RITPCOANSA-N 0 0 180.255 0.865 10 0 ACAERN CC1(C)C[C@H]1[C@@H]([NH3+])C(=O)[O-] 575581102 352780564 /nfs/dbraw/zinc/78/05/64/352780564.db2.gz JRBNAKGFCLQIFJ-CRCLSJGQSA-N 0 0 143.186 0.444 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CC1(C)C 575581193 352781010 /nfs/dbraw/zinc/78/10/10/352781010.db2.gz LKOTYXLMPJZLBO-RITPCOANSA-N 0 0 157.213 0.705 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC1(C)C 575581191 352781083 /nfs/dbraw/zinc/78/10/83/352781083.db2.gz LKOTYXLMPJZLBO-NTSWFWBYSA-N 0 0 157.213 0.705 10 0 ACAERN CC(C)Nc1cc(CO)ncn1 575581141 352781116 /nfs/dbraw/zinc/78/11/16/352781116.db2.gz KKGZAKATTYOAIC-UHFFFAOYSA-N 0 0 167.212 0.789 10 0 ACAERN CC1(C)C[C@@H]1C[C@@H]([NH3+])C(=O)[O-] 575581197 352781220 /nfs/dbraw/zinc/78/12/20/352781220.db2.gz LMITYKVDTFPOPR-NTSWFWBYSA-N 0 0 157.213 0.835 10 0 ACAERN NC1(c2cscn2)COC1 575581248 352781239 /nfs/dbraw/zinc/78/12/39/352781239.db2.gz MOXUTIHDGGJAFN-UHFFFAOYSA-N 0 0 156.210 0.327 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CC1(C)C 575581194 352781297 /nfs/dbraw/zinc/78/12/97/352781297.db2.gz LKOTYXLMPJZLBO-WDSKDSINSA-N 0 0 157.213 0.705 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H]1CC1(C)C 575581192 352781332 /nfs/dbraw/zinc/78/13/32/352781332.db2.gz LKOTYXLMPJZLBO-PHDIDXHHSA-N 0 0 157.213 0.705 10 0 ACAERN CC1(C)C[C@@H]1C[C@H]([NH3+])C(=O)[O-] 575581200 352781410 /nfs/dbraw/zinc/78/14/10/352781410.db2.gz LMITYKVDTFPOPR-WDSKDSINSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)C[C@H]1C[C@@H]([NH3+])C(=O)[O-] 575581198 352781435 /nfs/dbraw/zinc/78/14/35/352781435.db2.gz LMITYKVDTFPOPR-PHDIDXHHSA-N 0 0 157.213 0.835 10 0 ACAERN CC1(C)C[C@H]1C[C@H]([NH3+])C(=O)[O-] 575581199 352781478 /nfs/dbraw/zinc/78/14/78/352781478.db2.gz LMITYKVDTFPOPR-RITPCOANSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H]1C[C@@H]1c1ncn(N)c1N 575581501 352782612 /nfs/dbraw/zinc/78/26/12/352782612.db2.gz RZJLLOBXBVAOGL-WHFBIAKZSA-N 0 0 152.201 0.303 10 0 ACAERN C[C@@H]1C[C@H]1c1ncn(N)c1N 575581499 352782649 /nfs/dbraw/zinc/78/26/49/352782649.db2.gz RZJLLOBXBVAOGL-RFZPGFLSSA-N 0 0 152.201 0.303 10 0 ACAERN Cc1nc([C@@H]2C[C@H]2C)c(N)n1N 575581415 352782716 /nfs/dbraw/zinc/78/27/16/352782716.db2.gz QBXDFQQOUXRULZ-INEUFUBQSA-N 0 0 166.228 0.611 10 0 ACAERN Cc1nc([C@H]2C[C@H]2C)c(N)n1N 575581418 352782798 /nfs/dbraw/zinc/78/27/98/352782798.db2.gz QBXDFQQOUXRULZ-XINAWCOVSA-N 0 0 166.228 0.611 10 0 ACAERN Cc1nc([C@H]2C[C@@H]2C)c(N)n1N 575581416 352782854 /nfs/dbraw/zinc/78/28/54/352782854.db2.gz QBXDFQQOUXRULZ-NJGYIYPDSA-N 0 0 166.228 0.611 10 0 ACAERN C[C@H]1C[C@H]1c1ncn(N)c1N 575581498 352782863 /nfs/dbraw/zinc/78/28/63/352782863.db2.gz RZJLLOBXBVAOGL-CRCLSJGQSA-N 0 0 152.201 0.303 10 0 ACAERN C[C@@H]1C[C@@H]1c1ncn(N)c1N 575581500 352782888 /nfs/dbraw/zinc/78/28/88/352782888.db2.gz RZJLLOBXBVAOGL-UHNVWZDZSA-N 0 0 152.201 0.303 10 0 ACAERN Cc1nc([C@@H]2C[C@@H]2C)c(N)n1N 575581417 352782959 /nfs/dbraw/zinc/78/29/59/352782959.db2.gz QBXDFQQOUXRULZ-UJURSFKZSA-N 0 0 166.228 0.611 10 0 ACAERN NC1(c2c(F)cncc2F)COC1 575581600 352783580 /nfs/dbraw/zinc/78/35/80/352783580.db2.gz UCILRCXJGPPGAA-UHFFFAOYSA-N 0 0 186.161 0.544 10 0 ACAERN CC(=O)CN1CCS[C@@H](C)C1=O 575581720 352784021 /nfs/dbraw/zinc/78/40/21/352784021.db2.gz WNAQHTSBHGGRBL-ZETCQYMHSA-N 0 0 187.264 0.539 10 0 ACAERN OCc1cc(NC2CC2)ncn1 575581723 352783978 /nfs/dbraw/zinc/78/39/78/352783978.db2.gz WPEIQXNQFIXQSQ-UHFFFAOYSA-N 0 0 165.196 0.543 10 0 ACAERN CC(=O)CN1CCS[C@H](C)C1=O 575581719 352784060 /nfs/dbraw/zinc/78/40/60/352784060.db2.gz WNAQHTSBHGGRBL-SSDOTTSWSA-N 0 0 187.264 0.539 10 0 ACAERN Cc1nc([C@@](C)(N)C(N)=O)sc1C 575581738 352784249 /nfs/dbraw/zinc/78/42/49/352784249.db2.gz WXKRKVRYLOXMGW-QMMMGPOBSA-N 0 0 199.279 0.419 10 0 ACAERN Cc1nc([C@H]2CC23CC3)c(N)n1N 575581709 352784416 /nfs/dbraw/zinc/78/44/16/352784416.db2.gz WHUJXESQIRUXFJ-ZCFIWIBFSA-N 0 0 178.239 0.755 10 0 ACAERN Cc1nc([C@@H]2CC23CC3)c(N)n1N 575581708 352784447 /nfs/dbraw/zinc/78/44/47/352784447.db2.gz WHUJXESQIRUXFJ-LURJTMIESA-N 0 0 178.239 0.755 10 0 ACAERN Cc1nc([C@](C)(N)C(N)=O)sc1C 575581737 352784470 /nfs/dbraw/zinc/78/44/70/352784470.db2.gz WXKRKVRYLOXMGW-MRVPVSSYSA-N 0 0 199.279 0.419 10 0 ACAERN NC1(c2cnsc2)COC1 575581906 352784779 /nfs/dbraw/zinc/78/47/79/352784779.db2.gz ZMBRREZGGNNRLP-UHFFFAOYSA-N 0 0 156.210 0.327 10 0 ACAERN C[C@@H]1CCN1c1cnc(N)cn1 575581905 352784970 /nfs/dbraw/zinc/78/49/70/352784970.db2.gz AHQBVAJNYNXOEA-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN C[C@H]1CCN1c1cnc(N)cn1 575581901 352785030 /nfs/dbraw/zinc/78/50/30/352785030.db2.gz AHQBVAJNYNXOEA-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN Cc1nn(C[C@H](C)O)cc1N 575581977 352785287 /nfs/dbraw/zinc/78/52/87/352785287.db2.gz BHHMDRMVFPOLBA-YFKPBYRVSA-N 0 0 155.201 0.155 10 0 ACAERN Cc1nn(C[C@@H](C)O)cc1N 575581973 352785300 /nfs/dbraw/zinc/78/53/00/352785300.db2.gz BHHMDRMVFPOLBA-RXMQYKEDSA-N 0 0 155.201 0.155 10 0 ACAERN C[C@H](Cc1ccns1)NN 575582200 352786533 /nfs/dbraw/zinc/78/65/33/352786533.db2.gz COKDARLZJPPERZ-RXMQYKEDSA-N 0 0 157.242 0.537 10 0 ACAERN C[C@@H](Cc1ccns1)NN 575582203 352786758 /nfs/dbraw/zinc/78/67/58/352786758.db2.gz COKDARLZJPPERZ-YFKPBYRVSA-N 0 0 157.242 0.537 10 0 ACAERN CC(=O)CO[C@H]1COC[C@@H]1C 575582252 352786975 /nfs/dbraw/zinc/78/69/75/352786975.db2.gz CXZMHFMNICILCU-XPUUQOCRSA-N 0 0 158.197 0.627 10 0 ACAERN CC(=O)CO[C@@H]1COC[C@@H]1C 575582246 352787001 /nfs/dbraw/zinc/78/70/01/352787001.db2.gz CXZMHFMNICILCU-POYBYMJQSA-N 0 0 158.197 0.627 10 0 ACAERN CC(=O)CO[C@@H]1COC[C@H]1C 575582245 352787089 /nfs/dbraw/zinc/78/70/89/352787089.db2.gz CXZMHFMNICILCU-HTRCEHHLSA-N 0 0 158.197 0.627 10 0 ACAERN CC1(C)C[C@]1(C)C1N=NC(=S)N1N 575582306 352787412 /nfs/dbraw/zinc/78/74/12/352787412.db2.gz GZNFZIGIBREXLL-MRVPVSSYSA-N 0 0 198.295 0.968 10 0 ACAERN CC1(C)C[C@@]1(C)C1N=NC(=S)N1N 575582313 352787583 /nfs/dbraw/zinc/78/75/83/352787583.db2.gz GZNFZIGIBREXLL-QMMMGPOBSA-N 0 0 198.295 0.968 10 0 ACAERN Cc1csc([C@@H](C)NN)n1 575582576 352788316 /nfs/dbraw/zinc/78/83/16/352788316.db2.gz MCTRDZUVDTWIGP-RXMQYKEDSA-N 0 0 157.242 0.976 10 0 ACAERN Cc1csc([C@H](C)NN)n1 575582578 352788594 /nfs/dbraw/zinc/78/85/94/352788594.db2.gz MCTRDZUVDTWIGP-YFKPBYRVSA-N 0 0 157.242 0.976 10 0 ACAERN CC[C@H](NN)c1cccnn1 575582653 352789059 /nfs/dbraw/zinc/78/90/59/352789059.db2.gz PARXUXIERXFSHL-LURJTMIESA-N 0 0 152.201 0.391 10 0 ACAERN Cc1cc(F)nc(-c2nc[nH]n2)n1 575582651 352789086 /nfs/dbraw/zinc/78/90/86/352789086.db2.gz OWTDJRFUIBOVQG-UHFFFAOYSA-N 0 0 179.158 0.709 10 0 ACAERN CC[C@@](N)(CO)C(F)(F)F 575582737 352789244 /nfs/dbraw/zinc/78/92/44/352789244.db2.gz GTZKTHXZAIPEEC-SCSAIBSYSA-N 0 0 157.135 0.649 10 0 ACAERN CC[C@@H](NN)c1cccnn1 575582654 352789380 /nfs/dbraw/zinc/78/93/80/352789380.db2.gz PARXUXIERXFSHL-ZCFIWIBFSA-N 0 0 152.201 0.391 10 0 ACAERN CC[C@](N)(CO)C(F)(F)F 575582736 352789407 /nfs/dbraw/zinc/78/94/07/352789407.db2.gz GTZKTHXZAIPEEC-BYPYZUCNSA-N 0 0 157.135 0.649 10 0 ACAERN C[C@H]1CN(c2ncncc2N)[C@@H]1C 575582804 352789732 /nfs/dbraw/zinc/78/97/32/352789732.db2.gz HPGPRAANBFFBBS-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1[C@H](C)CN1c1ncncc1N 575582806 352789816 /nfs/dbraw/zinc/78/98/16/352789816.db2.gz HPGPRAANBFFBBS-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2ncncc2N)[C@H]1C 575582802 352789880 /nfs/dbraw/zinc/78/98/80/352789880.db2.gz HPGPRAANBFFBBS-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CN(c2ncncc2N)[C@@H]1C 575582805 352790005 /nfs/dbraw/zinc/79/00/05/352790005.db2.gz HPGPRAANBFFBBS-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1C[C@]1(C)N1C(=S)N=NC1CO 575582975 352790486 /nfs/dbraw/zinc/79/04/86/352790486.db2.gz YYYYOGLADNZHOP-XNCJUZBTSA-N 0 0 199.279 0.814 10 0 ACAERN C[C@@H]1C[C@]1(C)N1C(=S)N=NC1CO 575582976 352790503 /nfs/dbraw/zinc/79/05/03/352790503.db2.gz YYYYOGLADNZHOP-XRGYYRRGSA-N 0 0 199.279 0.814 10 0 ACAERN NN1C(=S)N=NC1[C@@H]1C[C@H]1C1CC1 575582894 352790613 /nfs/dbraw/zinc/79/06/13/352790613.db2.gz TXSVJOPVMVFHFW-NTSWFWBYSA-N 0 0 196.279 0.794 10 0 ACAERN C[C@H]1C[C@@]1(C)N1C(=S)N=NC1CO 575582977 352790630 /nfs/dbraw/zinc/79/06/30/352790630.db2.gz YYYYOGLADNZHOP-YLWLKBPMSA-N 0 0 199.279 0.814 10 0 ACAERN CO[C@@]1(C)C[C@@H]1N1CN=NC1=S 575582920 352790656 /nfs/dbraw/zinc/79/06/56/352790656.db2.gz VAISQXAORBDQKR-FSPLSTOPSA-N 0 0 185.252 0.917 10 0 ACAERN CO[C@@]1(C)C[C@H]1N1CN=NC1=S 575582922 352790675 /nfs/dbraw/zinc/79/06/75/352790675.db2.gz VAISQXAORBDQKR-VDTYLAMSSA-N 0 0 185.252 0.917 10 0 ACAERN NN1C(=S)N=NC1[C@@H]1C[C@@H]1C1CC1 575582901 352790737 /nfs/dbraw/zinc/79/07/37/352790737.db2.gz TXSVJOPVMVFHFW-PHDIDXHHSA-N 0 0 196.279 0.794 10 0 ACAERN C[C@@H]1C[C@@]1(C)N1C(=S)N=NC1CO 575582974 352790755 /nfs/dbraw/zinc/79/07/55/352790755.db2.gz YYYYOGLADNZHOP-SVGQVSJJSA-N 0 0 199.279 0.814 10 0 ACAERN NN1C(=S)N=NC1[C@H]1C[C@@H]1C1CC1 575582902 352790773 /nfs/dbraw/zinc/79/07/73/352790773.db2.gz TXSVJOPVMVFHFW-RITPCOANSA-N 0 0 196.279 0.794 10 0 ACAERN CO[C@]1(C)C[C@@H]1N1CN=NC1=S 575582913 352790780 /nfs/dbraw/zinc/79/07/80/352790780.db2.gz VAISQXAORBDQKR-CAHLUQPWSA-N 0 0 185.252 0.917 10 0 ACAERN CO[C@]1(C)C[C@H]1N1CN=NC1=S 575582921 352790851 /nfs/dbraw/zinc/79/08/51/352790851.db2.gz VAISQXAORBDQKR-IYSWYEEDSA-N 0 0 185.252 0.917 10 0 ACAERN NN1C(=S)N=NC1[C@H]1C[C@H]1C1CC1 575582904 352790919 /nfs/dbraw/zinc/79/09/19/352790919.db2.gz TXSVJOPVMVFHFW-WDSKDSINSA-N 0 0 196.279 0.794 10 0 ACAERN O=Cc1ccc(N2CC(O)C2)cn1 575583142 352791550 /nfs/dbraw/zinc/79/15/50/352791550.db2.gz KLFPYCOLAGSXJR-UHFFFAOYSA-N 0 0 178.191 0.075 10 0 ACAERN Cc1nnc([C@@H](N)C(F)(F)F)[nH]1 575583442 352792896 /nfs/dbraw/zinc/79/28/96/352792896.db2.gz LBHJTVKDXOYZBI-GSVOUGTGSA-N 0 0 180.133 0.675 10 0 ACAERN Cc1nnc([C@H](N)C(F)(F)F)[nH]1 575583443 352792907 /nfs/dbraw/zinc/79/29/07/352792907.db2.gz LBHJTVKDXOYZBI-VKHMYHEASA-N 0 0 180.133 0.675 10 0 ACAERN C[C@H]1CCN1c1nc(F)ncc1N 575583739 352794228 /nfs/dbraw/zinc/79/42/28/352794228.db2.gz OSQGVIZOLPAHLT-YFKPBYRVSA-N 0 0 182.202 0.797 10 0 ACAERN C[C@@H]1CCN1c1nc(F)ncc1N 575583738 352794532 /nfs/dbraw/zinc/79/45/32/352794532.db2.gz OSQGVIZOLPAHLT-RXMQYKEDSA-N 0 0 182.202 0.797 10 0 ACAERN C[C@H]1CCN1c1cc[nH]c(=O)c1N 575584081 352795158 /nfs/dbraw/zinc/79/51/58/352795158.db2.gz SFWROKDICAPSCM-LURJTMIESA-N 0 0 179.223 0.968 10 0 ACAERN C[C@@H]1CCN1c1cc[nH]c(=O)c1N 575584082 352795761 /nfs/dbraw/zinc/79/57/61/352795761.db2.gz SFWROKDICAPSCM-ZCFIWIBFSA-N 0 0 179.223 0.968 10 0 ACAERN CC1(C)CC(CN2CNCC2=O)C1 575584361 352796592 /nfs/dbraw/zinc/79/65/92/352796592.db2.gz VAORYCIWTLBRDO-UHFFFAOYSA-N 0 0 182.267 0.812 10 0 ACAERN CC1(C)C[C@@]1(C)CS(N)(=O)=O 575584467 352797395 /nfs/dbraw/zinc/79/73/95/352797395.db2.gz KCYPAYZHHPRBPU-ZETCQYMHSA-N 0 0 177.269 0.711 10 0 ACAERN C[C@H]1C[C@@H](C)CN1c1nn[nH]n1 575584464 352797404 /nfs/dbraw/zinc/79/74/04/352797404.db2.gz KAGXSVMDWGGPDW-RITPCOANSA-N 0 0 167.216 0.434 10 0 ACAERN C[C@@H]1C[C@@H](C)N(c2nn[nH]n2)C1 575584463 352797428 /nfs/dbraw/zinc/79/74/28/352797428.db2.gz KAGXSVMDWGGPDW-PHDIDXHHSA-N 0 0 167.216 0.434 10 0 ACAERN CC1(C)CCCN1c1nn[nH]n1 575584531 352797469 /nfs/dbraw/zinc/79/74/69/352797469.db2.gz QNQJCULJMGIMSU-UHFFFAOYSA-N 0 0 167.216 0.579 10 0 ACAERN NS(=O)(=O)C[C@H]1C[C@H]1C1CC1 575584503 352797475 /nfs/dbraw/zinc/79/74/75/352797475.db2.gz OTHQCYQDJXTYIQ-RQJHMYQMSA-N 0 0 175.253 0.321 10 0 ACAERN NS(=O)(=O)C[C@H]1C[C@@H]1C1CC1 575584502 352797481 /nfs/dbraw/zinc/79/74/81/352797481.db2.gz OTHQCYQDJXTYIQ-RNFRBKRXSA-N 0 0 175.253 0.321 10 0 ACAERN CC(C)[C@@H](C1CC1)S(N)(=O)=O 575584511 352797490 /nfs/dbraw/zinc/79/74/90/352797490.db2.gz QEBXBXLKMNFBGF-ZETCQYMHSA-N 0 0 177.269 0.710 10 0 ACAERN C[C@@H]1C[C@@H]1c1ncc[nH]c1=O 575584508 352797518 /nfs/dbraw/zinc/79/75/18/352797518.db2.gz PLUNGPZUMJZEPW-RITPCOANSA-N 0 0 150.181 0.893 10 0 ACAERN C[C@H]1CC[C@@H](C)N1c1nn[nH]n1 575584441 352797529 /nfs/dbraw/zinc/79/75/29/352797529.db2.gz GCGSVDKNKXOKPN-OLQVQODUSA-N 0 0 167.216 0.577 10 0 ACAERN C[C@H]1CN(c2nn[nH]n2)C(C)(C)C1 575584472 352797537 /nfs/dbraw/zinc/79/75/37/352797537.db2.gz LFNGGDBNXNDLKE-ZCFIWIBFSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1C[C@H]1c1ncc[nH]c1=O 575584506 352797548 /nfs/dbraw/zinc/79/75/48/352797548.db2.gz PLUNGPZUMJZEPW-NTSWFWBYSA-N 0 0 150.181 0.893 10 0 ACAERN C[C@H]1CCCN1c1nn[nH]n1 575584451 352797586 /nfs/dbraw/zinc/79/75/86/352797586.db2.gz GUZGNBZXRSRCFX-YFKPBYRVSA-N 0 0 153.189 0.188 10 0 ACAERN C[C@H]1C[C@H](C)N(c2nn[nH]n2)C1 575584465 352797590 /nfs/dbraw/zinc/79/75/90/352797590.db2.gz KAGXSVMDWGGPDW-WDSKDSINSA-N 0 0 167.216 0.434 10 0 ACAERN NS(=O)(=O)C[C@@H]1C[C@@H]1C1CC1 575584501 352797592 /nfs/dbraw/zinc/79/75/92/352797592.db2.gz OTHQCYQDJXTYIQ-NKWVEPMBSA-N 0 0 175.253 0.321 10 0 ACAERN C[C@@H]1CCCN1c1nn[nH]n1 575584450 352797595 /nfs/dbraw/zinc/79/75/95/352797595.db2.gz GUZGNBZXRSRCFX-RXMQYKEDSA-N 0 0 153.189 0.188 10 0 ACAERN C[C@@H]1CN(c2nn[nH]n2)C(C)(C)C1 575584471 352797615 /nfs/dbraw/zinc/79/76/15/352797615.db2.gz LFNGGDBNXNDLKE-LURJTMIESA-N 0 0 181.243 0.825 10 0 ACAERN NS(=O)(=O)C[C@@H]1CC12CC2 575584726 352798439 /nfs/dbraw/zinc/79/84/39/352798439.db2.gz ZGLAABLFRHTMHK-YFKPBYRVSA-N 0 0 161.226 0.075 10 0 ACAERN NS(=O)(=O)C[C@@H]1C[C@H]1C1CC1 575584500 352797641 /nfs/dbraw/zinc/79/76/41/352797641.db2.gz OTHQCYQDJXTYIQ-BQBZGAKWSA-N 0 0 175.253 0.321 10 0 ACAERN C[C@@H]1CC[C@@H](C)N1c1nn[nH]n1 575584442 352797643 /nfs/dbraw/zinc/79/76/43/352797643.db2.gz GCGSVDKNKXOKPN-PHDIDXHHSA-N 0 0 167.216 0.577 10 0 ACAERN CC[C@@]1(C)CCN(c2nn[nH]n2)C1 575584440 352797668 /nfs/dbraw/zinc/79/76/68/352797668.db2.gz FTELOSRSSDIAAQ-QMMMGPOBSA-N 0 0 181.243 0.826 10 0 ACAERN C[C@H]1C[C@@H](C)N(c2nn[nH]n2)C1 575584462 352797674 /nfs/dbraw/zinc/79/76/74/352797674.db2.gz KAGXSVMDWGGPDW-NTSWFWBYSA-N 0 0 167.216 0.434 10 0 ACAERN C[C@H]1C[C@@]1(C)CS(N)(=O)=O 575584499 352797700 /nfs/dbraw/zinc/79/77/00/352797700.db2.gz OPLPGFGJZDMDND-WDSKDSINSA-N 0 0 163.242 0.321 10 0 ACAERN C1CC2(CCN1c1nn[nH]n1)CC2 575584723 352798441 /nfs/dbraw/zinc/79/84/41/352798441.db2.gz ZDWWUSVVYGWULQ-UHFFFAOYSA-N 0 0 179.227 0.580 10 0 ACAERN C[C@H]1C[C@]1(C)CS(N)(=O)=O 575584496 352797713 /nfs/dbraw/zinc/79/77/13/352797713.db2.gz OPLPGFGJZDMDND-NTSWFWBYSA-N 0 0 163.242 0.321 10 0 ACAERN C[C@@H]1C[C@@]1(C)CS(N)(=O)=O 575584498 352797745 /nfs/dbraw/zinc/79/77/45/352797745.db2.gz OPLPGFGJZDMDND-RITPCOANSA-N 0 0 163.242 0.321 10 0 ACAERN CC1(C)C[C@]1(C)CS(N)(=O)=O 575584466 352797750 /nfs/dbraw/zinc/79/77/50/352797750.db2.gz KCYPAYZHHPRBPU-SSDOTTSWSA-N 0 0 177.269 0.711 10 0 ACAERN CC(C)(CS(N)(=O)=O)C(F)F 575584436 352797756 /nfs/dbraw/zinc/79/77/56/352797756.db2.gz DPGGKTKTVGPKMP-UHFFFAOYSA-N 0 0 187.211 0.566 10 0 ACAERN C[C@@H]1C[C@]1(C)CS(N)(=O)=O 575584497 352797761 /nfs/dbraw/zinc/79/77/61/352797761.db2.gz OPLPGFGJZDMDND-PHDIDXHHSA-N 0 0 163.242 0.321 10 0 ACAERN C[C@H]1CC[C@H](C)N1c1nn[nH]n1 575584443 352797814 /nfs/dbraw/zinc/79/78/14/352797814.db2.gz GCGSVDKNKXOKPN-WDSKDSINSA-N 0 0 167.216 0.577 10 0 ACAERN C[C@@H]1C[C@H]1c1ncc[nH]c1=O 575584507 352797818 /nfs/dbraw/zinc/79/78/18/352797818.db2.gz PLUNGPZUMJZEPW-PHDIDXHHSA-N 0 0 150.181 0.893 10 0 ACAERN CC[C@]1(C)CCN(c2nn[nH]n2)C1 575584439 352797840 /nfs/dbraw/zinc/79/78/40/352797840.db2.gz FTELOSRSSDIAAQ-MRVPVSSYSA-N 0 0 181.243 0.826 10 0 ACAERN CC(C)[C@H](C1CC1)S(N)(=O)=O 575584510 352797843 /nfs/dbraw/zinc/79/78/43/352797843.db2.gz QEBXBXLKMNFBGF-SSDOTTSWSA-N 0 0 177.269 0.710 10 0 ACAERN C[C@H]1C[C@@H]1c1ncc[nH]c1=O 575584509 352797846 /nfs/dbraw/zinc/79/78/46/352797846.db2.gz PLUNGPZUMJZEPW-WDSKDSINSA-N 0 0 150.181 0.893 10 0 ACAERN CC[C@@H](C)C1(S(N)(=O)=O)CC1 575584573 352798214 /nfs/dbraw/zinc/79/82/14/352798214.db2.gz QUCMQALSEDJWRU-ZCFIWIBFSA-N 0 0 177.269 0.854 10 0 ACAERN C[C@H]1[C@H](C)CN1c1nn(C)cc1N 575584680 352798221 /nfs/dbraw/zinc/79/82/21/352798221.db2.gz XHVLUEWAPDLHPS-RQJHMYQMSA-N 0 0 180.255 0.847 10 0 ACAERN CN(CC1CC1)c1nn[nH]n1 575584641 352798364 /nfs/dbraw/zinc/79/83/64/352798364.db2.gz VWGFVWZESOVTDD-UHFFFAOYSA-N 0 0 153.189 0.046 10 0 ACAERN CC(C)C1(CS(N)(=O)=O)CC1 575584674 352798449 /nfs/dbraw/zinc/79/84/49/352798449.db2.gz XAVFCSBDENHNGW-UHFFFAOYSA-N 0 0 177.269 0.711 10 0 ACAERN NS(=O)(=O)C1(C2CC2)CC1 575584601 352798492 /nfs/dbraw/zinc/79/84/92/352798492.db2.gz VDTDSLYGLUPMOJ-UHFFFAOYSA-N 0 0 161.226 0.218 10 0 ACAERN C[C@H]1CN(c2nn(C)cc2N)[C@@H]1C 575584677 352798526 /nfs/dbraw/zinc/79/85/26/352798526.db2.gz XHVLUEWAPDLHPS-NKWVEPMBSA-N 0 0 180.255 0.847 10 0 ACAERN NS(=O)(=O)C[C@H]1CC12CC2 575584725 352798550 /nfs/dbraw/zinc/79/85/50/352798550.db2.gz ZGLAABLFRHTMHK-RXMQYKEDSA-N 0 0 161.226 0.075 10 0 ACAERN C[C@@H]1CN(c2nn(C)cc2N)[C@@H]1C 575584679 352798568 /nfs/dbraw/zinc/79/85/68/352798568.db2.gz XHVLUEWAPDLHPS-RNFRBKRXSA-N 0 0 180.255 0.847 10 0 ACAERN C[C@H]1CN(c2nn(C)cc2N)[C@H]1C 575584672 352798570 /nfs/dbraw/zinc/79/85/70/352798570.db2.gz XHVLUEWAPDLHPS-BQBZGAKWSA-N 0 0 180.255 0.847 10 0 ACAERN Cc1cccc(-n2ncnc2N)n1 575584872 352799118 /nfs/dbraw/zinc/79/91/18/352799118.db2.gz YGCXTMTXAWMGMO-UHFFFAOYSA-N 0 0 175.195 0.383 10 0 ACAERN N[C@H](c1ncno1)C(F)(F)F 575585039 352799817 /nfs/dbraw/zinc/79/98/17/352799817.db2.gz SYEAZIUWUVGROK-UWTATZPHSA-N 0 0 167.090 0.632 10 0 ACAERN N[C@@H](c1ncno1)C(F)(F)F 575585038 352799900 /nfs/dbraw/zinc/79/99/00/352799900.db2.gz SYEAZIUWUVGROK-REOHCLBHSA-N 0 0 167.090 0.632 10 0 ACAERN NNCc1ccc2cccnc2n1 575585214 352800820 /nfs/dbraw/zinc/80/08/20/352800820.db2.gz DBBHRZKWWALMFS-UHFFFAOYSA-N 0 0 174.207 0.593 10 0 ACAERN C[C@H]1C[C@]1(C)CN1CCC(=O)C1=O 575585183 352800826 /nfs/dbraw/zinc/80/08/26/352800826.db2.gz CAGPOMFFZDSVHF-OIBJUYFYSA-N 0 0 181.235 0.834 10 0 ACAERN C[C@H]1C[C@@]1(C)CN1CCC(=O)C1=O 575585185 352800830 /nfs/dbraw/zinc/80/08/30/352800830.db2.gz CAGPOMFFZDSVHF-XVKPBYJWSA-N 0 0 181.235 0.834 10 0 ACAERN C[C@@H]1C[C@]1(C)CN1CCC(=O)C1=O 575585182 352800864 /nfs/dbraw/zinc/80/08/64/352800864.db2.gz CAGPOMFFZDSVHF-GMSGAONNSA-N 0 0 181.235 0.834 10 0 ACAERN NNCc1csc(C2CC2)n1 575585073 352800935 /nfs/dbraw/zinc/80/09/35/352800935.db2.gz AESGKOQYLGVHHF-UHFFFAOYSA-N 0 0 169.253 0.984 10 0 ACAERN C[C@@H]1C[C@@]1(C)CN1CCC(=O)C1=O 575585184 352801195 /nfs/dbraw/zinc/80/11/95/352801195.db2.gz CAGPOMFFZDSVHF-XCBNKYQSSA-N 0 0 181.235 0.834 10 0 ACAERN Cc1nn(C)c(NC2CSC2)c1N 575585076 352801305 /nfs/dbraw/zinc/80/13/05/352801305.db2.gz AKIODCOVZURZAN-UHFFFAOYSA-N 0 0 198.295 0.838 10 0 ACAERN O[C@@H](c1ncc[nH]1)c1cncs1 575585284 352801617 /nfs/dbraw/zinc/80/16/17/352801617.db2.gz GJXCXSABELRVAW-ZCFIWIBFSA-N 0 0 181.220 0.948 10 0 ACAERN O[C@H](c1ncc[nH]1)c1cncs1 575585283 352801669 /nfs/dbraw/zinc/80/16/69/352801669.db2.gz GJXCXSABELRVAW-LURJTMIESA-N 0 0 181.220 0.948 10 0 ACAERN Cc1nc(-c2n[nH]c(CO)n2)cs1 575585369 352801700 /nfs/dbraw/zinc/80/17/00/352801700.db2.gz SGRMYGPKWLZNAZ-UHFFFAOYSA-N 0 0 196.235 0.729 10 0 ACAERN NN1C(=S)N=NC1[C@H]1CC12CC2 575585324 352801789 /nfs/dbraw/zinc/80/17/89/352801789.db2.gz LWIFTVOESVFIHD-SCSAIBSYSA-N 0 0 182.252 0.548 10 0 ACAERN NN1C(=S)N=NC1[C@@H]1CC12CC2 575585323 352801795 /nfs/dbraw/zinc/80/17/95/352801795.db2.gz LWIFTVOESVFIHD-BYPYZUCNSA-N 0 0 182.252 0.548 10 0 ACAERN Cc1nc(=O)[n-]n1-c1ccnn1C 575585337 352801816 /nfs/dbraw/zinc/80/18/16/352801816.db2.gz OGGZCZZURUMTIM-UHFFFAOYSA-N 0 0 179.183 0.015 10 0 ACAERN CC1CC(C2N=NC(=S)N2N)C1 575585378 352801899 /nfs/dbraw/zinc/80/18/99/352801899.db2.gz SUSSPHYFXILKCI-UHFFFAOYSA-N 0 0 184.268 0.794 10 0 ACAERN N[C@H](c1cccnn1)c1cncs1 575585422 352801911 /nfs/dbraw/zinc/80/19/11/352801911.db2.gz UWBONMVLALAHDN-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN Cn1cnc(-c2cnc(=O)[nH]c2)c1 575585386 352801954 /nfs/dbraw/zinc/80/19/54/352801954.db2.gz VBMRFIVSLIOENA-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN Cc1ccn(Cc2nnc[nH]2)n1 575585336 352802169 /nfs/dbraw/zinc/80/21/69/352802169.db2.gz NUUFUQRJXRRNAT-UHFFFAOYSA-N 0 0 163.184 0.358 10 0 ACAERN CNNc1cn[nH]c(=O)c1Cl 575585426 352802486 /nfs/dbraw/zinc/80/24/86/352802486.db2.gz YXJKZFXVLWVMQI-UHFFFAOYSA-N 0 0 174.591 0.382 10 0 ACAERN C[C@@H]1C[C@@]1(C)N1CCC(=O)CC1=O 575585552 352802518 /nfs/dbraw/zinc/80/25/18/352802518.db2.gz HWMGSYYDVCVHFD-GMSGAONNSA-N 0 0 181.235 0.976 10 0 ACAERN N[C@@H](c1cccnn1)c1cncs1 575585424 352802805 /nfs/dbraw/zinc/80/28/05/352802805.db2.gz UWBONMVLALAHDN-QMMMGPOBSA-N 0 0 192.247 0.981 10 0 ACAERN C[C@@H]1C[C@]1(C)N1CCC(=O)CC1=O 575585554 352803137 /nfs/dbraw/zinc/80/31/37/352803137.db2.gz HWMGSYYDVCVHFD-XCBNKYQSSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H]1C[C@@]1(C)N1CCC(=O)CC1=O 575585553 352803186 /nfs/dbraw/zinc/80/31/86/352803186.db2.gz HWMGSYYDVCVHFD-OIBJUYFYSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@@H]1C[C@]1(C)N1CC(=O)CC1=O 575585712 352803191 /nfs/dbraw/zinc/80/31/91/352803191.db2.gz LKAURMLIRLBHJR-MUWHJKNJSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@@H]1C[C@@]1(C)N1CC(=O)CC1=O 575585708 352803534 /nfs/dbraw/zinc/80/35/34/352803534.db2.gz LKAURMLIRLBHJR-HZGVNTEJSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@H]1C[C@]1(C)N1CC(=O)CC1=O 575585713 352803618 /nfs/dbraw/zinc/80/36/18/352803618.db2.gz LKAURMLIRLBHJR-RCOVLWMOSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@H]1C[C@]1(C)N1CCC(=O)CC1=O 575585555 352803629 /nfs/dbraw/zinc/80/36/29/352803629.db2.gz HWMGSYYDVCVHFD-XVKPBYJWSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H]1C[C@@]1(C)N1CC(=O)CC1=O 575585711 352803700 /nfs/dbraw/zinc/80/37/00/352803700.db2.gz LKAURMLIRLBHJR-IMTBSYHQSA-N 0 0 167.208 0.586 10 0 ACAERN Nc1cnc(S[C@@H]2CCOC2)cn1 575585731 352804308 /nfs/dbraw/zinc/80/43/08/352804308.db2.gz MEMOTNDLYCXOOE-ZCFIWIBFSA-N 0 0 197.263 0.940 10 0 ACAERN O=C1CCN(C(=O)[C@@H]2CC23CC3)C1 575585758 352804318 /nfs/dbraw/zinc/80/43/18/352804318.db2.gz WWVCBHRGRYOKTG-QMMMGPOBSA-N 0 0 179.219 0.588 10 0 ACAERN CO[C@H]1C[C@H](N2CN=NC2=S)C1 575585744 352804332 /nfs/dbraw/zinc/80/43/32/352804332.db2.gz MNLZSZREWPFSNN-IZLXSQMJSA-N 0 0 185.252 0.917 10 0 ACAERN O=C([O-])[C@H]1CN(C2CC2)CC1(F)F 575585725 352804444 /nfs/dbraw/zinc/80/44/44/352804444.db2.gz LZKBYMKVLUXYPS-ZCFIWIBFSA-N 0 0 191.177 0.801 10 0 ACAERN O=C1CCN(C(=O)[C@H]2CC23CC3)C1 575585754 352804453 /nfs/dbraw/zinc/80/44/53/352804453.db2.gz WWVCBHRGRYOKTG-MRVPVSSYSA-N 0 0 179.219 0.588 10 0 ACAERN Nc1cnc(S[C@H]2CCOC2)cn1 575585730 352804503 /nfs/dbraw/zinc/80/45/03/352804503.db2.gz MEMOTNDLYCXOOE-LURJTMIESA-N 0 0 197.263 0.940 10 0 ACAERN O=C([O-])[C@@H]1CN(C2CC2)CC1(F)F 575585722 352804594 /nfs/dbraw/zinc/80/45/94/352804594.db2.gz LZKBYMKVLUXYPS-LURJTMIESA-N 0 0 191.177 0.801 10 0 ACAERN C[C@H]1C[C@]1(C)CN1CC(=O)CC1=O 575586083 352806283 /nfs/dbraw/zinc/80/62/83/352806283.db2.gz UAHGOKHNKQJAQX-OIBJUYFYSA-N 0 0 181.235 0.834 10 0 ACAERN CCN1C[C@H](C(=O)[O-])C(F)(F)C1 575586109 352805784 /nfs/dbraw/zinc/80/57/84/352805784.db2.gz UHYZUNINFNOXJZ-RXMQYKEDSA-N 0 0 179.166 0.658 10 0 ACAERN C[C@H]1C[C@]1(C)N1CCC(=O)C1=O 575586098 352805828 /nfs/dbraw/zinc/80/58/28/352805828.db2.gz UEMQNUMRJYLVOM-RCOVLWMOSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@@H]1C[C@]1(C)CN1CC(=O)CC1=O 575586082 352805913 /nfs/dbraw/zinc/80/59/13/352805913.db2.gz UAHGOKHNKQJAQX-GMSGAONNSA-N 0 0 181.235 0.834 10 0 ACAERN C[C@@H]1C[C@@]1(C)CN1CC(=O)CC1=O 575586084 352805949 /nfs/dbraw/zinc/80/59/49/352805949.db2.gz UAHGOKHNKQJAQX-XCBNKYQSSA-N 0 0 181.235 0.834 10 0 ACAERN C[C@@H]1C[C@@]1(C)N1CCC(=O)C1=O 575586095 352806043 /nfs/dbraw/zinc/80/60/43/352806043.db2.gz UEMQNUMRJYLVOM-HZGVNTEJSA-N 0 0 167.208 0.586 10 0 ACAERN CCN1C[C@@H](C(=O)[O-])C(F)(F)C1 575586115 352806064 /nfs/dbraw/zinc/80/60/64/352806064.db2.gz UHYZUNINFNOXJZ-YFKPBYRVSA-N 0 0 179.166 0.658 10 0 ACAERN C[C@@H]1C[C@]1(C)N1CCC(=O)C1=O 575586097 352806076 /nfs/dbraw/zinc/80/60/76/352806076.db2.gz UEMQNUMRJYLVOM-MUWHJKNJSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@H]1C[C@@]1(C)N1CCC(=O)C1=O 575586096 352806106 /nfs/dbraw/zinc/80/61/06/352806106.db2.gz UEMQNUMRJYLVOM-IMTBSYHQSA-N 0 0 167.208 0.586 10 0 ACAERN NCc1nnc(-c2cccnn2)s1 575586009 352806141 /nfs/dbraw/zinc/80/61/41/352806141.db2.gz ZBNHKWXLFNOADR-UHFFFAOYSA-N 0 0 193.235 0.454 10 0 ACAERN C[C@H]1C[C@@]1(C)CN1CC(=O)CC1=O 575586086 352806185 /nfs/dbraw/zinc/80/61/85/352806185.db2.gz UAHGOKHNKQJAQX-XVKPBYJWSA-N 0 0 181.235 0.834 10 0 ACAERN NNCc1cnc(C2CC2)o1 575586014 352806338 /nfs/dbraw/zinc/80/63/38/352806338.db2.gz QZJVMPNGGFMMBF-UHFFFAOYSA-N 0 0 153.185 0.515 10 0 ACAERN Cc1nc(CCNN)c(C)s1 575586324 352806775 /nfs/dbraw/zinc/80/67/75/352806775.db2.gz XPDIGBNREPJIEY-UHFFFAOYSA-N 0 0 171.269 0.766 10 0 ACAERN Nc1cncnc1NC1CSC1 575586367 352806873 /nfs/dbraw/zinc/80/68/73/352806873.db2.gz YSMVEXZXYJYFDS-UHFFFAOYSA-N 0 0 182.252 0.586 10 0 ACAERN Nc1cnc(NC2CSC2)nc1 575586404 352807653 /nfs/dbraw/zinc/80/76/53/352807653.db2.gz ZRBQMLOERLWHMD-UHFFFAOYSA-N 0 0 182.252 0.586 10 0 ACAERN C[C@@H]1CCN1C(=O)c1cc(N)c[nH]1 575586556 352808167 /nfs/dbraw/zinc/80/81/67/352808167.db2.gz AAKIGRWKZCZMOR-ZCFIWIBFSA-N 0 0 179.223 0.831 10 0 ACAERN C[C@H]1CCN1c1nccnc1N 575586573 352808244 /nfs/dbraw/zinc/80/82/44/352808244.db2.gz AMTKTDIBVVSVLC-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN C[C@@H]1CCN1c1cc(N)ncn1 575586602 352808453 /nfs/dbraw/zinc/80/84/53/352808453.db2.gz BMIBEIAFMQWEMQ-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN C[C@H]1CCN1c1cc(N)ncn1 575586601 352808476 /nfs/dbraw/zinc/80/84/76/352808476.db2.gz BMIBEIAFMQWEMQ-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN C[C@@H]1CCN1c1nccnc1N 575586574 352808484 /nfs/dbraw/zinc/80/84/84/352808484.db2.gz AMTKTDIBVVSVLC-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN C[C@H]1CCN1c1nnc([C@@H](C)N)o1 575586827 352809127 /nfs/dbraw/zinc/80/91/27/352809127.db2.gz CRNDRKWHMXJHLS-NTSWFWBYSA-N 0 0 182.227 0.688 10 0 ACAERN C[C@H](N)c1nnc(N2CC[C@@H]2C)o1 575586830 352809137 /nfs/dbraw/zinc/80/91/37/352809137.db2.gz CRNDRKWHMXJHLS-WDSKDSINSA-N 0 0 182.227 0.688 10 0 ACAERN C[C@@H](N)c1nnc(N2CC[C@H]2C)o1 575586828 352809179 /nfs/dbraw/zinc/80/91/79/352809179.db2.gz CRNDRKWHMXJHLS-PHDIDXHHSA-N 0 0 182.227 0.688 10 0 ACAERN C[C@H](N)c1nnc(N2CC[C@H]2C)o1 575586829 352809206 /nfs/dbraw/zinc/80/92/06/352809206.db2.gz CRNDRKWHMXJHLS-RITPCOANSA-N 0 0 182.227 0.688 10 0 ACAERN Nc1snnc1CN1CC[C@@H]2C[C@@H]21 575586935 352809846 /nfs/dbraw/zinc/80/98/46/352809846.db2.gz DXNYDVMCBYAJSD-VDTYLAMSSA-N 0 0 196.279 0.715 10 0 ACAERN Nc1snnc1CN1CC[C@H]2C[C@H]21 575586931 352809918 /nfs/dbraw/zinc/80/99/18/352809918.db2.gz DXNYDVMCBYAJSD-CAHLUQPWSA-N 0 0 196.279 0.715 10 0 ACAERN C[C@H]1[C@H](C)CN1c1cnc(N)cn1 575587059 352810532 /nfs/dbraw/zinc/81/05/32/352810532.db2.gz GANPVFAOHOFGSS-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2cnc(N)cn2)[C@H]1C 575587052 352810624 /nfs/dbraw/zinc/81/06/24/352810624.db2.gz GANPVFAOHOFGSS-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2cnc(N)cn2)[C@@H]1C 575587055 352810648 /nfs/dbraw/zinc/81/06/48/352810648.db2.gz GANPVFAOHOFGSS-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CN(c2cnc(N)cn2)[C@@H]1C 575587057 352810680 /nfs/dbraw/zinc/81/06/80/352810680.db2.gz GANPVFAOHOFGSS-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2cncc(N)n2)[C@@H]1C 575587212 352811020 /nfs/dbraw/zinc/81/10/20/352811020.db2.gz HTQZCRZFFFORRE-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2cc(N)ncn2)[C@@H]1C 575587202 352811064 /nfs/dbraw/zinc/81/10/64/352811064.db2.gz HTOJPMLGAVZBOZ-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CCCN(c2nn[nH]n2)[C@@H]1C 575587199 352811080 /nfs/dbraw/zinc/81/10/80/352811080.db2.gz APSLAVWXOOWLMZ-RNFRBKRXSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1CCCN(c2nn[nH]n2)[C@@H]1C 575587198 352811117 /nfs/dbraw/zinc/81/11/17/352811117.db2.gz APSLAVWXOOWLMZ-NKWVEPMBSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1CN(c2cc(N)ncn2)[C@H]1C 575587195 352811132 /nfs/dbraw/zinc/81/11/32/352811132.db2.gz HTOJPMLGAVZBOZ-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CN(c2cncc(N)n2)[C@@H]1C 575587215 352811201 /nfs/dbraw/zinc/81/12/01/352811201.db2.gz HTQZCRZFFFORRE-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2cncc(N)n2)[C@H]1C 575587210 352811235 /nfs/dbraw/zinc/81/12/35/352811235.db2.gz HTQZCRZFFFORRE-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CN(c2cc(N)ncn2)[C@@H]1C 575587204 352811246 /nfs/dbraw/zinc/81/12/46/352811246.db2.gz HTOJPMLGAVZBOZ-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CCCN(c2nn[nH]n2)[C@H]1C 575587197 352811284 /nfs/dbraw/zinc/81/12/84/352811284.db2.gz APSLAVWXOOWLMZ-BQBZGAKWSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1[C@H](C)CN1c1cncc(N)n1 575587220 352811300 /nfs/dbraw/zinc/81/13/00/352811300.db2.gz HTQZCRZFFFORRE-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1[C@H](C)CN1c1cc(N)ncn1 575587207 352811352 /nfs/dbraw/zinc/81/13/52/352811352.db2.gz HTOJPMLGAVZBOZ-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1[C@H](C)CCCN1c1nn[nH]n1 575587205 352811393 /nfs/dbraw/zinc/81/13/93/352811393.db2.gz APSLAVWXOOWLMZ-RQJHMYQMSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1[C@H](C)CCN1c1nn[nH]n1 575587291 352811650 /nfs/dbraw/zinc/81/16/50/352811650.db2.gz IJZVPILRTUJSEI-RITPCOANSA-N 0 0 167.216 0.434 10 0 ACAERN C[C@@H]1CC[C@@H](C)N(c2nn[nH]n2)C1 575587359 352811777 /nfs/dbraw/zinc/81/17/77/352811777.db2.gz YOJFWFOFOIEZNG-RNFRBKRXSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1CC[C@@H](C)CN1c1nn[nH]n1 575587360 352811781 /nfs/dbraw/zinc/81/17/81/352811781.db2.gz YOJFWFOFOIEZNG-RQJHMYQMSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1CCN(c2nn[nH]n2)[C@H]1C 575587292 352811822 /nfs/dbraw/zinc/81/18/22/352811822.db2.gz IJZVPILRTUJSEI-WDSKDSINSA-N 0 0 167.216 0.434 10 0 ACAERN C[C@H]1CCN(c2nn[nH]n2)[C@@H]1C 575587287 352811843 /nfs/dbraw/zinc/81/18/43/352811843.db2.gz IJZVPILRTUJSEI-NTSWFWBYSA-N 0 0 167.216 0.434 10 0 ACAERN Cn1cnc(-c2cc[nH]c(=O)n2)c1 575587328 352811877 /nfs/dbraw/zinc/81/18/77/352811877.db2.gz RIKRCAKEOXQKBN-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN C[C@@H]1CCN(c2nn[nH]n2)[C@@H]1C 575587289 352812159 /nfs/dbraw/zinc/81/21/59/352812159.db2.gz IJZVPILRTUJSEI-PHDIDXHHSA-N 0 0 167.216 0.434 10 0 ACAERN Cc1nc(C2N=NC(=O)S2)cn1C 575587309 352812082 /nfs/dbraw/zinc/81/20/82/352812082.db2.gz NATFQUPIYUSYCE-UHFFFAOYSA-N 0 0 196.235 0.953 10 0 ACAERN C[C@H]1CC[C@H](C)N(c2nn[nH]n2)C1 575587356 352812087 /nfs/dbraw/zinc/81/20/87/352812087.db2.gz YOJFWFOFOIEZNG-BQBZGAKWSA-N 0 0 181.243 0.825 10 0 ACAERN C[C@H]1CC[C@@H](C)N(c2nn[nH]n2)C1 575587357 352812188 /nfs/dbraw/zinc/81/21/88/352812188.db2.gz YOJFWFOFOIEZNG-NKWVEPMBSA-N 0 0 181.243 0.825 10 0 ACAERN CC(=O)CN1C[C@@H](C)OC1=O 575587474 352812611 /nfs/dbraw/zinc/81/26/11/352812611.db2.gz FQJBUWZMQJUYDS-ZCFIWIBFSA-N 0 0 157.169 0.416 10 0 ACAERN C/C=C/CC1(S(N)(=O)=O)CC1 575587518 352812675 /nfs/dbraw/zinc/81/26/75/352812675.db2.gz AYGDYGCSGFJLRO-NSCUHMNNSA-N 0 0 175.253 0.774 10 0 ACAERN NS(=O)(=O)C1(C2CCCC2)CC1 575587563 352812704 /nfs/dbraw/zinc/81/27/04/352812704.db2.gz CLZBHPYZBDADCT-UHFFFAOYSA-N 0 0 189.280 0.998 10 0 ACAERN Cn1cc(NCC2(C)COC2)nn1 575587519 352812764 /nfs/dbraw/zinc/81/27/64/352812764.db2.gz FULHVJWUWDGKJJ-UHFFFAOYSA-N 0 0 182.227 0.264 10 0 ACAERN CC(=O)CN1C[C@H](C)OC1=O 575587473 352812775 /nfs/dbraw/zinc/81/27/75/352812775.db2.gz FQJBUWZMQJUYDS-LURJTMIESA-N 0 0 157.169 0.416 10 0 ACAERN NS(=O)(=O)C[C@@H]1CCCC12CC2 575587560 352812793 /nfs/dbraw/zinc/81/27/93/352812793.db2.gz CLWAYVXDPWSEMW-ZETCQYMHSA-N 0 0 189.280 0.855 10 0 ACAERN NS(=O)(=O)C[C@H]1CCCC12CC2 575587551 352812810 /nfs/dbraw/zinc/81/28/10/352812810.db2.gz CLWAYVXDPWSEMW-SSDOTTSWSA-N 0 0 189.280 0.855 10 0 ACAERN NS(=O)(=O)C[C@@]12CCC[C@@H]1C2 575587615 352813333 /nfs/dbraw/zinc/81/33/33/352813333.db2.gz FBZVRQLWAHNLID-RQJHMYQMSA-N 0 0 175.253 0.465 10 0 ACAERN C[C@]1(Cc2nn[nH]n2)CC1(F)F 575587632 352813370 /nfs/dbraw/zinc/81/33/70/352813370.db2.gz FWAQGWVPDCQFKO-YFKPBYRVSA-N 0 0 174.154 0.788 10 0 ACAERN NS(=O)(=O)N[C@H]1CCCC12CC2 575587707 352813459 /nfs/dbraw/zinc/81/34/59/352813459.db2.gz ITGDHDVQPKOBCY-LURJTMIESA-N 0 0 190.268 0.112 10 0 ACAERN NS(=O)(=O)C[C@]12CCC[C@H]1C2 575587612 352813462 /nfs/dbraw/zinc/81/34/62/352813462.db2.gz FBZVRQLWAHNLID-NKWVEPMBSA-N 0 0 175.253 0.465 10 0 ACAERN NS(=O)(=O)C[C@@H]1C[C@@H]2C[C@@H]2C1 575587697 352813519 /nfs/dbraw/zinc/81/35/19/352813519.db2.gz IGWGQQXTWIALGW-POBXSPIYSA-N 0 0 175.253 0.321 10 0 ACAERN CNN[C@@H]1COc2cc(O)ccc21 575587704 352813561 /nfs/dbraw/zinc/81/35/61/352813561.db2.gz ISQUXGKRCUCNLC-MRVPVSSYSA-N 0 0 180.207 0.550 10 0 ACAERN NS(=O)(=O)N[C@@H]1CCCC12CC2 575587708 352813579 /nfs/dbraw/zinc/81/35/79/352813579.db2.gz ITGDHDVQPKOBCY-ZCFIWIBFSA-N 0 0 190.268 0.112 10 0 ACAERN CNN[C@H]1COc2cc(O)ccc21 575587706 352813672 /nfs/dbraw/zinc/81/36/72/352813672.db2.gz ISQUXGKRCUCNLC-QMMMGPOBSA-N 0 0 180.207 0.550 10 0 ACAERN NS(=O)(=O)CC1CC2(CCC2)C1 575587711 352813690 /nfs/dbraw/zinc/81/36/90/352813690.db2.gz JFWZCBOMXIIIOD-UHFFFAOYSA-N 0 0 189.280 0.855 10 0 ACAERN C[C@@]1(Cc2nn[nH]n2)CC1(F)F 575587630 352813705 /nfs/dbraw/zinc/81/37/05/352813705.db2.gz FWAQGWVPDCQFKO-RXMQYKEDSA-N 0 0 174.154 0.788 10 0 ACAERN CC(=O)[C@H](C)N1CC2(CCCO2)C1 575587829 352814108 /nfs/dbraw/zinc/81/41/08/352814108.db2.gz DIIOEHODUCKHKK-QMMMGPOBSA-N 0 0 183.251 0.829 10 0 ACAERN CC(=O)[C@@H](C)N1CC2(CCCO2)C1 575587828 352814143 /nfs/dbraw/zinc/81/41/43/352814143.db2.gz DIIOEHODUCKHKK-MRVPVSSYSA-N 0 0 183.251 0.829 10 0 ACAERN CC(=O)CN1CC2(CCCO2)C1 575587869 352814159 /nfs/dbraw/zinc/81/41/59/352814159.db2.gz HQAFWNUOQDKPSY-UHFFFAOYSA-N 0 0 169.224 0.440 10 0 ACAERN NNCc1cccc2c1COCC2 575587863 352814170 /nfs/dbraw/zinc/81/41/70/352814170.db2.gz HKIWJILSHLYAOM-UHFFFAOYSA-N 0 0 178.235 0.723 10 0 ACAERN NN1C(=S)N=NC1[C@@H]1C[C@@H]2C[C@@H]2C1 575587777 352814187 /nfs/dbraw/zinc/81/41/87/352814187.db2.gz AKTKZGNLZIFSTL-FMCRUOTFSA-N 0 0 196.279 0.794 10 0 ACAERN CC1CN(C2N=NC(=S)N2C)C1 575587847 352814256 /nfs/dbraw/zinc/81/42/56/352814256.db2.gz FICTWSOEMYWJMF-UHFFFAOYSA-N 0 0 184.268 0.560 10 0 ACAERN CC1C[NH+]([C@H]2CCO[C@H]2C(=O)[O-])C1 575588085 352816035 /nfs/dbraw/zinc/81/60/35/352816035.db2.gz GXURTDRQBMZUPF-JGVFFNPUSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@H]1CCO[C@H]1C(=O)[O-] 575588132 352815959 /nfs/dbraw/zinc/81/59/59/352815959.db2.gz HQWGYASECKKTPZ-BWZBUEFSSA-N 0 0 185.223 0.323 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@H]1CCO[C@@H]1C(=O)[O-] 575588138 352815988 /nfs/dbraw/zinc/81/59/88/352815988.db2.gz HQWGYASECKKTPZ-PRJMDXOYSA-N 0 0 185.223 0.323 10 0 ACAERN CC1C[NH+]([C@@H]2CCO[C@H]2C(=O)[O-])C1 575588084 352815995 /nfs/dbraw/zinc/81/59/95/352815995.db2.gz GXURTDRQBMZUPF-HTQZYQBOSA-N 0 0 185.223 0.180 10 0 ACAERN CC1C[NH+]([C@H]2CCO[C@@H]2C(=O)[O-])C1 575588086 352816128 /nfs/dbraw/zinc/81/61/28/352816128.db2.gz GXURTDRQBMZUPF-YUMQZZPRSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@H]1CCO[C@@H]1C(=O)[O-] 575588134 352816139 /nfs/dbraw/zinc/81/61/39/352816139.db2.gz HQWGYASECKKTPZ-CSMHCCOUSA-N 0 0 185.223 0.323 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@H]1CCO[C@H]1C(=O)[O-] 575588137 352816254 /nfs/dbraw/zinc/81/62/54/352816254.db2.gz HQWGYASECKKTPZ-GJMOJQLCSA-N 0 0 185.223 0.323 10 0 ACAERN C[C@H]1CC[N@@H+]1[C@@H]1CCO[C@@H]1C(=O)[O-] 575588152 352816284 /nfs/dbraw/zinc/81/62/84/352816284.db2.gz HQWGYASECKKTPZ-RNJXMRFFSA-N 0 0 185.223 0.323 10 0 ACAERN C[C@H]1CCN1C(=O)c1nc[nH]n1 575588258 352816681 /nfs/dbraw/zinc/81/66/81/352816681.db2.gz IBDBXKMJQDXLBG-YFKPBYRVSA-N 0 0 166.184 0.039 10 0 ACAERN CC[C@@H]1CCCN(c2nn[nH]n2)C1 575588222 352816685 /nfs/dbraw/zinc/81/66/85/352816685.db2.gz AHQJRMKBQJKNTL-SSDOTTSWSA-N 0 0 181.243 0.826 10 0 ACAERN NS(=O)(=O)[C@H]1CCC12CCCC2 575588201 352816687 /nfs/dbraw/zinc/81/66/87/352816687.db2.gz NLODBRYXYLVMHO-ZETCQYMHSA-N 0 0 189.280 0.998 10 0 ACAERN NS(=O)(=O)C1CCC2(CC1)CC2 575588295 352816711 /nfs/dbraw/zinc/81/67/11/352816711.db2.gz RPQFQOKZVYNUMB-UHFFFAOYSA-N 0 0 189.280 0.998 10 0 ACAERN C[C@@H]1CCN1C(=O)c1nc[nH]n1 575588255 352816735 /nfs/dbraw/zinc/81/67/35/352816735.db2.gz IBDBXKMJQDXLBG-RXMQYKEDSA-N 0 0 166.184 0.039 10 0 ACAERN NS(=O)(=O)C[C@]12CCCC[C@H]1C2 575588257 352816756 /nfs/dbraw/zinc/81/67/56/352816756.db2.gz RCCAEJACWDJKSR-JGVFFNPUSA-N 0 0 189.280 0.855 10 0 ACAERN C[C@H]1CCN1C(=O)[C@@H]1CSCN1 575588171 352816792 /nfs/dbraw/zinc/81/67/92/352816792.db2.gz LOLRBVSRPDOUFR-BQBZGAKWSA-N 0 0 186.280 0.270 10 0 ACAERN NS(=O)(=O)[C@H]1CCCC12CC2 575588287 352816799 /nfs/dbraw/zinc/81/67/99/352816799.db2.gz RKMQFKJUILWSCG-LURJTMIESA-N 0 0 175.253 0.608 10 0 ACAERN C[C@H]1CCC[C@@H]1N(C)S(N)(=O)=O 575588218 352816823 /nfs/dbraw/zinc/81/68/23/352816823.db2.gz QLUGCGWOVRAQFV-BQBZGAKWSA-N 0 0 192.284 0.310 10 0 ACAERN NS(=O)(=O)C[C@@H]1CCC[C@H]2C[C@H]21 575588308 352816827 /nfs/dbraw/zinc/81/68/27/352816827.db2.gz SQPAYMQXMKSETR-BIIVOSGPSA-N 0 0 189.280 0.711 10 0 ACAERN NS(=O)(=O)N[C@@]12CCCC[C@@H]1C2 575588210 352816846 /nfs/dbraw/zinc/81/68/46/352816846.db2.gz PWQAZLXZEYFWMJ-RNFRBKRXSA-N 0 0 190.268 0.112 10 0 ACAERN C[C@H]1CCC[C@H]1N(C)S(N)(=O)=O 575588235 352816867 /nfs/dbraw/zinc/81/68/67/352816867.db2.gz QLUGCGWOVRAQFV-NKWVEPMBSA-N 0 0 192.284 0.310 10 0 ACAERN CC[C@H]1CCCN(c2nn[nH]n2)C1 575588223 352816882 /nfs/dbraw/zinc/81/68/82/352816882.db2.gz AHQJRMKBQJKNTL-ZETCQYMHSA-N 0 0 181.243 0.826 10 0 ACAERN NS(=O)(=O)C[C@@]12CCCC[C@@H]1C2 575588259 352816929 /nfs/dbraw/zinc/81/69/29/352816929.db2.gz RCCAEJACWDJKSR-SFYZADRCSA-N 0 0 189.280 0.855 10 0 ACAERN CN([C@@H]1CCC1(C)C)S(N)(=O)=O 575588247 352816933 /nfs/dbraw/zinc/81/69/33/352816933.db2.gz QZMLFCCQUXCZTD-ZCFIWIBFSA-N 0 0 192.284 0.310 10 0 ACAERN NS(=O)(=O)[C@@H]1CCCC12CC2 575588291 352816963 /nfs/dbraw/zinc/81/69/63/352816963.db2.gz RKMQFKJUILWSCG-ZCFIWIBFSA-N 0 0 175.253 0.608 10 0 ACAERN C[C@@H]1CCN1C(=O)[C@H]1CSCN1 575588173 352816966 /nfs/dbraw/zinc/81/69/66/352816966.db2.gz LOLRBVSRPDOUFR-RNFRBKRXSA-N 0 0 186.280 0.270 10 0 ACAERN COCc1ncnc2c1CCN2 575588190 352816973 /nfs/dbraw/zinc/81/69/73/352816973.db2.gz IMMXFWUEMNBVMV-UHFFFAOYSA-N 0 0 165.196 0.321 10 0 ACAERN C[C@@H]1CCC[C@@H]1N(C)S(N)(=O)=O 575588241 352817024 /nfs/dbraw/zinc/81/70/24/352817024.db2.gz QLUGCGWOVRAQFV-RQJHMYQMSA-N 0 0 192.284 0.310 10 0 ACAERN C[C@@H]1CCN1C(=O)[C@@H]1CSCN1 575588175 352817027 /nfs/dbraw/zinc/81/70/27/352817027.db2.gz LOLRBVSRPDOUFR-RQJHMYQMSA-N 0 0 186.280 0.270 10 0 ACAERN C[C@@H]1CCC[C@H]1N(C)S(N)(=O)=O 575588240 352817065 /nfs/dbraw/zinc/81/70/65/352817065.db2.gz QLUGCGWOVRAQFV-RNFRBKRXSA-N 0 0 192.284 0.310 10 0 ACAERN C[C@H]1CCN1C(=O)[C@H]1CSCN1 575588172 352817068 /nfs/dbraw/zinc/81/70/68/352817068.db2.gz LOLRBVSRPDOUFR-NKWVEPMBSA-N 0 0 186.280 0.270 10 0 ACAERN CN([C@H]1CCC1(C)C)S(N)(=O)=O 575588245 352817130 /nfs/dbraw/zinc/81/71/30/352817130.db2.gz QZMLFCCQUXCZTD-LURJTMIESA-N 0 0 192.284 0.310 10 0 ACAERN NS(=O)(=O)[C@@H]1CCC12CCCC2 575588200 352817133 /nfs/dbraw/zinc/81/71/33/352817133.db2.gz NLODBRYXYLVMHO-SSDOTTSWSA-N 0 0 189.280 0.998 10 0 ACAERN C(c1nn[nH]n1)[C@@H]1C[C@H]2C[C@H]2C1 575588220 352817137 /nfs/dbraw/zinc/81/71/37/352817137.db2.gz ADTJUWAQRRPYOS-KVSKUHBBSA-N 0 0 164.212 0.788 10 0 ACAERN NS(=O)(=O)N[C@]12CCCC[C@H]1C2 575588207 352817164 /nfs/dbraw/zinc/81/71/64/352817164.db2.gz PWQAZLXZEYFWMJ-BQBZGAKWSA-N 0 0 190.268 0.112 10 0 ACAERN NS(=O)(=O)C1(C2CCC2)CC1 575588206 352817187 /nfs/dbraw/zinc/81/71/87/352817187.db2.gz PQKUHAVZLMAFTQ-UHFFFAOYSA-N 0 0 175.253 0.608 10 0 ACAERN C[C@]1(CS(N)(=O)=O)CC1(F)F 575588439 352817589 /nfs/dbraw/zinc/81/75/89/352817589.db2.gz YILPVISTFWYGTI-SCSAIBSYSA-N 0 0 185.195 0.320 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C 575588461 352817633 /nfs/dbraw/zinc/81/76/33/352817633.db2.gz BMSSKYTWBPXMPC-JKUQZMGJSA-N 0 0 143.186 0.315 10 0 ACAERN NS(=O)(=O)CC1(C(F)F)CC1 575588421 352817701 /nfs/dbraw/zinc/81/77/01/352817701.db2.gz WQGYSIXUBLCDQV-UHFFFAOYSA-N 0 0 185.195 0.320 10 0 ACAERN CC1CN(c2ncc[nH]2)C1 575588444 352817706 /nfs/dbraw/zinc/81/77/06/352817706.db2.gz TYCNAQRFZYRREI-UHFFFAOYSA-N 0 0 137.186 0.866 10 0 ACAERN C[C@@H](CF)Nc1ncnc(F)c1N 575588374 352817860 /nfs/dbraw/zinc/81/78/60/352817860.db2.gz IYHRNTMEJLJTAV-BYPYZUCNSA-N 0 0 188.181 0.968 10 0 ACAERN C[C@@]1(CS(N)(=O)=O)CC1(F)F 575588435 352817891 /nfs/dbraw/zinc/81/78/91/352817891.db2.gz YILPVISTFWYGTI-BYPYZUCNSA-N 0 0 185.195 0.320 10 0 ACAERN C[C@H](CF)Nc1ncnc(F)c1N 575588376 352817951 /nfs/dbraw/zinc/81/79/51/352817951.db2.gz IYHRNTMEJLJTAV-SCSAIBSYSA-N 0 0 188.181 0.968 10 0 ACAERN NS(=O)(=O)C[C@@H]1CCC[C@@H]2C[C@@H]21 575588313 352818005 /nfs/dbraw/zinc/81/80/05/352818005.db2.gz SQPAYMQXMKSETR-CSMHCCOUSA-N 0 0 189.280 0.711 10 0 ACAERN CC1(C)CN(c2nn[nH]n2)C1 575588326 352818008 /nfs/dbraw/zinc/81/80/08/352818008.db2.gz TYCZYCYVKBLXCG-UHFFFAOYSA-N 0 0 153.189 0.046 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C 575588473 352818273 /nfs/dbraw/zinc/81/82/73/352818273.db2.gz BMSSKYTWBPXMPC-PBXRRBTRSA-N 0 0 143.186 0.315 10 0 ACAERN C[C@H]1C[C@]1(C)NC(=O)c1nnc[nH]1 575588537 352818410 /nfs/dbraw/zinc/81/84/10/352818410.db2.gz ZCYPMABTNIHKTH-XNCJUZBTSA-N 0 0 180.211 0.333 10 0 ACAERN CN(c1nn[nH]n1)C1CCCC1 575588515 352818601 /nfs/dbraw/zinc/81/86/01/352818601.db2.gz YUBXDKDZSGUWRZ-UHFFFAOYSA-N 0 0 167.216 0.579 10 0 ACAERN C[C@@H]1C[C@]1(C)NC(=O)c1nnc[nH]1 575588540 352818686 /nfs/dbraw/zinc/81/86/86/352818686.db2.gz ZCYPMABTNIHKTH-XRGYYRRGSA-N 0 0 180.211 0.333 10 0 ACAERN C[C@@H]1C[C@@]1(C)NC(=O)c1nnc[nH]1 575588518 352818707 /nfs/dbraw/zinc/81/87/07/352818707.db2.gz ZCYPMABTNIHKTH-SVGQVSJJSA-N 0 0 180.211 0.333 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1C[C@H]1C 575588474 352818815 /nfs/dbraw/zinc/81/88/15/352818815.db2.gz BMSSKYTWBPXMPC-SRQIZXRXSA-N 0 0 143.186 0.315 10 0 ACAERN C[C@H]1C[C@@]1(C)NC(=O)c1nnc[nH]1 575588552 352818871 /nfs/dbraw/zinc/81/88/71/352818871.db2.gz ZCYPMABTNIHKTH-YLWLKBPMSA-N 0 0 180.211 0.333 10 0 ACAERN COc1cc(-c2n[nH]c(=S)[nH]2)on1 575588651 352819403 /nfs/dbraw/zinc/81/94/03/352819403.db2.gz PMZWSTJZPZMMSH-UHFFFAOYSA-N 0 0 198.207 0.757 10 0 ACAERN C[C@H]1[C@H](C)CN1c1nccnc1N 575589024 352821135 /nfs/dbraw/zinc/82/11/35/352821135.db2.gz NMAMWISRGRMXTR-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CCN1c1cncc(N)n1 575589065 352821202 /nfs/dbraw/zinc/82/12/02/352821202.db2.gz NXXADCKJUUPEAR-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN C[C@@H]1CN(c2nccnc2N)[C@@H]1C 575589023 352821314 /nfs/dbraw/zinc/82/13/14/352821314.db2.gz NMAMWISRGRMXTR-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2nccnc2N)[C@@H]1C 575589021 352821474 /nfs/dbraw/zinc/82/14/74/352821474.db2.gz NMAMWISRGRMXTR-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CCN1c1cncc(N)n1 575589066 352821402 /nfs/dbraw/zinc/82/14/02/352821402.db2.gz NXXADCKJUUPEAR-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN C[C@H]1CN(c2nccnc2N)[C@H]1C 575589020 352821610 /nfs/dbraw/zinc/82/16/10/352821610.db2.gz NMAMWISRGRMXTR-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN O=C1CSC(c2ccc[nH]c2=O)=N1 575589524 352822950 /nfs/dbraw/zinc/82/29/50/352822950.db2.gz USHVAXLYLSOIBN-UHFFFAOYSA-N 0 0 194.215 0.807 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H](C(=O)[O-])[NH+](C)C 575589712 352823578 /nfs/dbraw/zinc/82/35/78/352823578.db2.gz PPNAQLKPRGBZGQ-DSYKOEDSSA-N 0 0 157.213 0.657 10 0 ACAERN C[C@H]1CCN1c1nnc(CN)o1 575589710 352823926 /nfs/dbraw/zinc/82/39/26/352823926.db2.gz PPBYMQYGRVGIAC-YFKPBYRVSA-N 0 0 168.200 0.127 10 0 ACAERN C[C@@H]1CCN1c1nnc(CN)o1 575589709 352823934 /nfs/dbraw/zinc/82/39/34/352823934.db2.gz PPBYMQYGRVGIAC-RXMQYKEDSA-N 0 0 168.200 0.127 10 0 ACAERN C[C@@H]1C[C@H]1[C@H](C(=O)[O-])[NH+](C)C 575589717 352824445 /nfs/dbraw/zinc/82/44/45/352824445.db2.gz PPNAQLKPRGBZGQ-FSDSQADBSA-N 0 0 157.213 0.657 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](C(=O)[O-])[NH+](C)C 575589718 352824468 /nfs/dbraw/zinc/82/44/68/352824468.db2.gz PPNAQLKPRGBZGQ-QYNIQEEDSA-N 0 0 157.213 0.657 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C(=O)[O-])[NH+](C)C 575589719 352824747 /nfs/dbraw/zinc/82/47/47/352824747.db2.gz PPNAQLKPRGBZGQ-VQVTYTSYSA-N 0 0 157.213 0.657 10 0 ACAERN O=Cc1ccc(-c2cn[nH]n2)o1 575589922 352825574 /nfs/dbraw/zinc/82/55/74/352825574.db2.gz IBGWDHWSFKGAIQ-UHFFFAOYSA-N 0 0 163.136 0.877 10 0 ACAERN NNCc1ccc2c(c1)CCOC2 575589977 352825679 /nfs/dbraw/zinc/82/56/79/352825679.db2.gz ZFXZBGNJUTUPHB-UHFFFAOYSA-N 0 0 178.235 0.723 10 0 ACAERN C[C@@H]1CCN1c1ncncc1N 575590038 352826009 /nfs/dbraw/zinc/82/60/09/352826009.db2.gz JQTGDNFFIHBACF-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN Cn1cc(N[C@H]2CCSC2)nn1 575590172 352826195 /nfs/dbraw/zinc/82/61/95/352826195.db2.gz OGGGSXLVBCUCOB-LURJTMIESA-N 0 0 184.268 0.733 10 0 ACAERN C[C@H]1CCN1c1ncncc1N 575590037 352826272 /nfs/dbraw/zinc/82/62/72/352826272.db2.gz JQTGDNFFIHBACF-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN Cn1cc(N[C@@H]2CCOC2)nn1 575590129 352826322 /nfs/dbraw/zinc/82/63/22/352826322.db2.gz ODHKCTLCTLGYSO-ZCFIWIBFSA-N 0 0 168.200 0.016 10 0 ACAERN Cn1cc(N[C@H]2CCOC2)nn1 575590113 352826555 /nfs/dbraw/zinc/82/65/55/352826555.db2.gz ODHKCTLCTLGYSO-LURJTMIESA-N 0 0 168.200 0.016 10 0 ACAERN C[C@H]1CCN1C(=O)c1n[nH]cc1N 575590306 352826790 /nfs/dbraw/zinc/82/67/90/352826790.db2.gz RAWGGPQVCXTEPG-YFKPBYRVSA-N 0 0 180.211 0.226 10 0 ACAERN C[C@@H]1CCN1C(=O)c1n[nH]cc1N 575590301 352826902 /nfs/dbraw/zinc/82/69/02/352826902.db2.gz RAWGGPQVCXTEPG-RXMQYKEDSA-N 0 0 180.211 0.226 10 0 ACAERN Cn1cc(N[C@@H]2CCSC2)nn1 575590193 352827164 /nfs/dbraw/zinc/82/71/64/352827164.db2.gz OGGGSXLVBCUCOB-ZCFIWIBFSA-N 0 0 184.268 0.733 10 0 ACAERN C[C@H](N1CCC(=O)C1=O)C1(C)CC1 575590252 352827188 /nfs/dbraw/zinc/82/71/88/352827188.db2.gz GTPNBGRHVCTYBE-ZETCQYMHSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@@H](N1CCC(=O)C1=O)C1(C)CC1 575590248 352827279 /nfs/dbraw/zinc/82/72/79/352827279.db2.gz GTPNBGRHVCTYBE-SSDOTTSWSA-N 0 0 181.235 0.976 10 0 ACAERN O=C([O-])[C@H]1OCC[C@@H]1[NH+]1CC=CC1 575590454 352827690 /nfs/dbraw/zinc/82/76/90/352827690.db2.gz PKVZNRGGKOAGEB-YUMQZZPRSA-N 0 0 183.207 0.100 10 0 ACAERN O=C([O-])[C@H]1OCC[C@H]1[NH+]1CC=CC1 575590453 352827899 /nfs/dbraw/zinc/82/78/99/352827899.db2.gz PKVZNRGGKOAGEB-SFYZADRCSA-N 0 0 183.207 0.100 10 0 ACAERN C[C@@H]1CCN1C(=O)c1cc(N)on1 575590573 352827923 /nfs/dbraw/zinc/82/79/23/352827923.db2.gz TVMSEGOAILLDRG-RXMQYKEDSA-N 0 0 181.195 0.491 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[N@@H+]1CC[C@@H]2C[C@@H]21 575590387 352827984 /nfs/dbraw/zinc/82/79/84/352827984.db2.gz SBXAHOVWAOTLNE-HXFLIBJXSA-N 0 0 181.235 0.944 10 0 ACAERN O=C([O-])[C@@H]1OCC[C@H]1[NH+]1CC=CC1 575590440 352828010 /nfs/dbraw/zinc/82/80/10/352828010.db2.gz PKVZNRGGKOAGEB-HTQZYQBOSA-N 0 0 183.207 0.100 10 0 ACAERN O=C([O-])[C@@H]1OCC[C@@H]1[NH+]1CC=CC1 575590452 352828042 /nfs/dbraw/zinc/82/80/42/352828042.db2.gz PKVZNRGGKOAGEB-JGVFFNPUSA-N 0 0 183.207 0.100 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H]1[N@@H+]1CC[C@H]2C[C@H]21 575590391 352828168 /nfs/dbraw/zinc/82/81/68/352828168.db2.gz SBXAHOVWAOTLNE-UYXSQOIJSA-N 0 0 181.235 0.944 10 0 ACAERN C[C@H]1CCN1C(=O)c1cc(N)on1 575590598 352828492 /nfs/dbraw/zinc/82/84/92/352828492.db2.gz TVMSEGOAILLDRG-YFKPBYRVSA-N 0 0 181.195 0.491 10 0 ACAERN C[C@@H]1C[C@H](Nc2cn(C)nn2)CO1 575590786 352828497 /nfs/dbraw/zinc/82/84/97/352828497.db2.gz PWAKVIUQZJMEHM-RQJHMYQMSA-N 0 0 182.227 0.404 10 0 ACAERN Cn1cc(N[C@@H]2CCCOC2)nn1 575590801 352828615 /nfs/dbraw/zinc/82/86/15/352828615.db2.gz QGVCBYQBGLPROT-SSDOTTSWSA-N 0 0 182.227 0.406 10 0 ACAERN C[C@@H]1C[C@@H](Nc2cn(C)nn2)CO1 575590783 352828752 /nfs/dbraw/zinc/82/87/52/352828752.db2.gz PWAKVIUQZJMEHM-RNFRBKRXSA-N 0 0 182.227 0.404 10 0 ACAERN C[C@H]1C[C@@H](Nc2cn(C)nn2)CO1 575590781 352828826 /nfs/dbraw/zinc/82/88/26/352828826.db2.gz PWAKVIUQZJMEHM-NKWVEPMBSA-N 0 0 182.227 0.404 10 0 ACAERN Cn1cc(N[C@H]2CCCOC2)nn1 575590802 352828858 /nfs/dbraw/zinc/82/88/58/352828858.db2.gz QGVCBYQBGLPROT-ZETCQYMHSA-N 0 0 182.227 0.406 10 0 ACAERN C[C@H]1CSC[C@@H]1Nc1cn(C)nn1 575590886 352829505 /nfs/dbraw/zinc/82/95/05/352829505.db2.gz QZCYGRBBWFEVJQ-BQBZGAKWSA-N 0 0 198.295 0.979 10 0 ACAERN C[C@H]1CSC[C@H]1Nc1cn(C)nn1 575590889 352829715 /nfs/dbraw/zinc/82/97/15/352829715.db2.gz QZCYGRBBWFEVJQ-NKWVEPMBSA-N 0 0 198.295 0.979 10 0 ACAERN C[C@@H]1CSC[C@H]1Nc1cn(C)nn1 575590893 352829992 /nfs/dbraw/zinc/82/99/92/352829992.db2.gz QZCYGRBBWFEVJQ-RNFRBKRXSA-N 0 0 198.295 0.979 10 0 ACAERN C[C@@H]1CSC[C@@H]1Nc1cn(C)nn1 575590897 352830010 /nfs/dbraw/zinc/83/00/10/352830010.db2.gz QZCYGRBBWFEVJQ-RQJHMYQMSA-N 0 0 198.295 0.979 10 0 ACAERN C[C@@H]1CCN1c1ncc(C=O)cn1 575590917 352830088 /nfs/dbraw/zinc/83/00/88/352830088.db2.gz TZOJAPZQJMNWNF-SSDOTTSWSA-N 0 0 177.207 0.888 10 0 ACAERN C[C@H]1CCN1c1ncc(C=O)cn1 575590918 352830109 /nfs/dbraw/zinc/83/01/09/352830109.db2.gz TZOJAPZQJMNWNF-ZETCQYMHSA-N 0 0 177.207 0.888 10 0 ACAERN C[C@H]1[C@H](C)C[N@H+]1[C@H](C)C(=O)[O-] 575591101 352830500 /nfs/dbraw/zinc/83/05/00/352830500.db2.gz VSHUWCBPJNWQIR-DSYKOEDSSA-N 0 0 157.213 0.800 10 0 ACAERN C[C@@H]1C[N@@H+]([C@H](C)C(=O)[O-])[C@@H]1C 575591102 352830661 /nfs/dbraw/zinc/83/06/61/352830661.db2.gz VSHUWCBPJNWQIR-FSDSQADBSA-N 0 0 157.213 0.800 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](C)[C@@H]1C 575591104 352830831 /nfs/dbraw/zinc/83/08/31/352830831.db2.gz VSHUWCBPJNWQIR-VQVTYTSYSA-N 0 0 157.213 0.800 10 0 ACAERN C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](C)[C@H]1C 575591103 352830860 /nfs/dbraw/zinc/83/08/60/352830860.db2.gz VSHUWCBPJNWQIR-QYNIQEEDSA-N 0 0 157.213 0.800 10 0 ACAERN O=C([O-])/C=C/[N@@H+]1CC[C@@H]2C[C@@H]21 575591292 352831103 /nfs/dbraw/zinc/83/11/03/352831103.db2.gz XGGRHVUAKFTQMU-HRIRBXQDSA-N 0 0 153.181 0.679 10 0 ACAERN O=C([O-])/C=C/[N@@H+]1CC[C@H]2C[C@H]21 575591296 352831296 /nfs/dbraw/zinc/83/12/96/352831296.db2.gz XGGRHVUAKFTQMU-QTLAMRMRSA-N 0 0 153.181 0.679 10 0 ACAERN Cn1cnnc1C(=O)c1ccns1 575591287 352831538 /nfs/dbraw/zinc/83/15/38/352831538.db2.gz SUYDTSMQHZEVKL-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN C[C@H]1CN(c2nnc(CN)o2)[C@H]1C 575591358 352831946 /nfs/dbraw/zinc/83/19/46/352831946.db2.gz XTPISWZONMWCJF-WDSKDSINSA-N 0 0 182.227 0.373 10 0 ACAERN C[C@H]1[C@H](C)CN1c1nnc(CN)o1 575591354 352832274 /nfs/dbraw/zinc/83/22/74/352832274.db2.gz XTPISWZONMWCJF-RITPCOANSA-N 0 0 182.227 0.373 10 0 ACAERN C[C@@H]1CN(c2nnc(CN)o2)[C@@H]1C 575591353 352832302 /nfs/dbraw/zinc/83/23/02/352832302.db2.gz XTPISWZONMWCJF-PHDIDXHHSA-N 0 0 182.227 0.373 10 0 ACAERN Cn1cnnc1C(=O)c1ccsn1 575591765 352833650 /nfs/dbraw/zinc/83/36/50/352833650.db2.gz VBFWLGJFODNIGQ-UHFFFAOYSA-N 0 0 194.219 0.503 10 0 ACAERN O=C([O-])[C@@H]1OCC[C@@H]1[NH+]1CCCC1 575591777 352833739 /nfs/dbraw/zinc/83/37/39/352833739.db2.gz VDFPZPBEKJSOQC-JGVFFNPUSA-N 0 0 185.223 0.324 10 0 ACAERN O=C([O-])[C@H]1OCC[C@@H]1[NH+]1CCCC1 575591785 352833905 /nfs/dbraw/zinc/83/39/05/352833905.db2.gz VDFPZPBEKJSOQC-YUMQZZPRSA-N 0 0 185.223 0.324 10 0 ACAERN O=C([O-])[C@H]1OCC[C@H]1[NH+]1CCCC1 575591780 352833923 /nfs/dbraw/zinc/83/39/23/352833923.db2.gz VDFPZPBEKJSOQC-SFYZADRCSA-N 0 0 185.223 0.324 10 0 ACAERN O=C([O-])[C@@H]1OCC[C@H]1[NH+]1CCCC1 575591774 352833938 /nfs/dbraw/zinc/83/39/38/352833938.db2.gz VDFPZPBEKJSOQC-HTQZYQBOSA-N 0 0 185.223 0.324 10 0 ACAERN C[C@H](N1CCNCC1=O)C1(C)CC1 575591931 352834298 /nfs/dbraw/zinc/83/42/98/352834298.db2.gz NDCCMHPBQYHQEG-QMMMGPOBSA-N 0 0 182.267 0.607 10 0 ACAERN C[C@@H](N1CCNCC1=O)C1(C)CC1 575591930 352834864 /nfs/dbraw/zinc/83/48/64/352834864.db2.gz NDCCMHPBQYHQEG-MRVPVSSYSA-N 0 0 182.267 0.607 10 0 ACAERN C[C@H]1OCC[C@@H]1Nc1cn(C)nn1 575592081 352835099 /nfs/dbraw/zinc/83/50/99/352835099.db2.gz XUZFTDNRDPGPQT-RQJHMYQMSA-N 0 0 182.227 0.404 10 0 ACAERN C[C@H]1C[N@H+](/C=C/C(=O)[O-])[C@@H]1C 575592006 352835146 /nfs/dbraw/zinc/83/51/46/352835146.db2.gz NTXOPXSEZQLUIJ-HKFDCFJWSA-N 0 0 155.197 0.925 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H]1CC12CC2 575591958 352835166 /nfs/dbraw/zinc/83/51/66/352835166.db2.gz NIKMBDMIKXJMSX-RITPCOANSA-N 0 0 155.197 0.459 10 0 ACAERN CC1(C)C[C@@H]1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 575592033 352835179 /nfs/dbraw/zinc/83/51/79/352835179.db2.gz XBQQJBIIXBUMBJ-XLPZGREQSA-N 0 0 183.251 0.953 10 0 ACAERN C[C@H]1C[N@H+](/C=C/C(=O)[O-])[C@H]1C 575591999 352835371 /nfs/dbraw/zinc/83/53/71/352835371.db2.gz NTXOPXSEZQLUIJ-FWDZIHJBSA-N 0 0 155.197 0.925 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1cn(C)nn1 575592077 352835206 /nfs/dbraw/zinc/83/52/06/352835206.db2.gz XUZFTDNRDPGPQT-BQBZGAKWSA-N 0 0 182.227 0.404 10 0 ACAERN C[C@H]1OCC[C@H]1Nc1cn(C)nn1 575592079 352835237 /nfs/dbraw/zinc/83/52/37/352835237.db2.gz XUZFTDNRDPGPQT-RNFRBKRXSA-N 0 0 182.227 0.404 10 0 ACAERN C[C@H]1[C@H](C)C[N@@H+]1/C=C/C(=O)[O-] 575592009 352835254 /nfs/dbraw/zinc/83/52/54/352835254.db2.gz NTXOPXSEZQLUIJ-OHUBKANTSA-N 0 0 155.197 0.925 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1CCCC12CC2 575591963 352835270 /nfs/dbraw/zinc/83/52/70/352835270.db2.gz ZZYXTCHTZHMXOM-BQBZGAKWSA-N 0 0 169.224 0.979 10 0 ACAERN C[C@@H]1C[N@H+](/C=C/C(=O)[O-])[C@@H]1C 575592007 352835278 /nfs/dbraw/zinc/83/52/78/352835278.db2.gz NTXOPXSEZQLUIJ-KYNVUQBWSA-N 0 0 155.197 0.925 10 0 ACAERN CC1(C)C[C@@H]1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 575592031 352835292 /nfs/dbraw/zinc/83/52/92/352835292.db2.gz XBQQJBIIXBUMBJ-BWZBUEFSSA-N 0 0 183.251 0.953 10 0 ACAERN CC1(C)C[C@@H]1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 575592032 352835301 /nfs/dbraw/zinc/83/53/01/352835301.db2.gz XBQQJBIIXBUMBJ-GJMOJQLCSA-N 0 0 183.251 0.953 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H]1CC12CC2 575591960 352835368 /nfs/dbraw/zinc/83/53/68/352835368.db2.gz NIKMBDMIKXJMSX-WDSKDSINSA-N 0 0 155.197 0.459 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCCC12CC2 575591966 352835515 /nfs/dbraw/zinc/83/55/15/352835515.db2.gz ZZYXTCHTZHMXOM-NKWVEPMBSA-N 0 0 169.224 0.979 10 0 ACAERN CC1(C)C[C@@H]1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 575592030 352835557 /nfs/dbraw/zinc/83/55/57/352835557.db2.gz XBQQJBIIXBUMBJ-BIIVOSGPSA-N 0 0 183.251 0.953 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CCCC12CC2 575591979 352835571 /nfs/dbraw/zinc/83/55/71/352835571.db2.gz ZZYXTCHTZHMXOM-RNFRBKRXSA-N 0 0 169.224 0.979 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H]1CC12CC2 575591957 352835624 /nfs/dbraw/zinc/83/56/24/352835624.db2.gz NIKMBDMIKXJMSX-PHDIDXHHSA-N 0 0 155.197 0.459 10 0 ACAERN C[C@@H]1OCC[C@H]1Nc1cn(C)nn1 575592078 352835643 /nfs/dbraw/zinc/83/56/43/352835643.db2.gz XUZFTDNRDPGPQT-NKWVEPMBSA-N 0 0 182.227 0.404 10 0 ACAERN Cn1cc(N)c(N2CCC2(C)C)n1 575591992 352835660 /nfs/dbraw/zinc/83/56/60/352835660.db2.gz NOJYXUOGGYKYKA-UHFFFAOYSA-N 0 0 180.255 0.991 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC12CC2 575591954 352835695 /nfs/dbraw/zinc/83/56/95/352835695.db2.gz NIKMBDMIKXJMSX-NTSWFWBYSA-N 0 0 155.197 0.459 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@H]1CC[C@@H]1C(=O)[O-] 575592182 352835988 /nfs/dbraw/zinc/83/59/88/352835988.db2.gz OZXGDWVWQMKXMF-CSMHCCOUSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@H]1CC[C@@H]1C(=O)[O-] 575592187 352836042 /nfs/dbraw/zinc/83/60/42/352836042.db2.gz OZXGDWVWQMKXMF-GJMOJQLCSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@H]1CC[C@H]1C(=O)[O-] 575592178 352836250 /nfs/dbraw/zinc/83/62/50/352836250.db2.gz OZXGDWVWQMKXMF-BWZBUEFSSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@H]1CC[C@H]1C(=O)[O-] 575592188 352836378 /nfs/dbraw/zinc/83/63/78/352836378.db2.gz OZXGDWVWQMKXMF-PRJMDXOYSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H]1CCN1c1nn(C)cc1N 575592339 352837166 /nfs/dbraw/zinc/83/71/66/352837166.db2.gz UAPAGVZSDHYDAD-ZCFIWIBFSA-N 0 0 166.228 0.601 10 0 ACAERN Cn1nnnc1C[C@H]1CCCC1=O 575592289 352837234 /nfs/dbraw/zinc/83/72/34/352837234.db2.gz PUGPZQCVWQEWMP-ZCFIWIBFSA-N 0 0 180.211 0.122 10 0 ACAERN C[C@@H](N[C@@H]1CC[C@H]1O)C(F)F 575592270 352837421 /nfs/dbraw/zinc/83/74/21/352837421.db2.gz SRIHNKQQEGAXKR-HSUXUTPPSA-N 0 0 165.183 0.753 10 0 ACAERN Cn1nnnc1C[C@@H]1CCCC1=O 575592285 352837476 /nfs/dbraw/zinc/83/74/76/352837476.db2.gz PUGPZQCVWQEWMP-LURJTMIESA-N 0 0 180.211 0.122 10 0 ACAERN Cn1nnnc1C[C@H]1CCC(=O)C1 575592321 352837485 /nfs/dbraw/zinc/83/74/85/352837485.db2.gz QNXQHKCOZQVBTA-LURJTMIESA-N 0 0 180.211 0.122 10 0 ACAERN Cn1nnnc1C[C@@H]1CCC(=O)C1 575592323 352837662 /nfs/dbraw/zinc/83/76/62/352837662.db2.gz QNXQHKCOZQVBTA-ZCFIWIBFSA-N 0 0 180.211 0.122 10 0 ACAERN C[C@H]1CCN1c1nn(C)cc1N 575592338 352837681 /nfs/dbraw/zinc/83/76/81/352837681.db2.gz UAPAGVZSDHYDAD-LURJTMIESA-N 0 0 166.228 0.601 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCCC12CC2 575592469 352838033 /nfs/dbraw/zinc/83/80/33/352838033.db2.gz SWMKVEASXOOMJI-SECBINFHSA-N 0 0 169.224 0.993 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCCC12CC2 575592470 352838555 /nfs/dbraw/zinc/83/85/55/352838555.db2.gz SWMKVEASXOOMJI-VIFPVBQESA-N 0 0 169.224 0.993 10 0 ACAERN Cc1n[nH]cc1-c1nnc(CO)s1 575592748 352838877 /nfs/dbraw/zinc/83/88/77/352838877.db2.gz KCHGMSDFDKEXEU-UHFFFAOYSA-N 0 0 196.235 0.729 10 0 ACAERN CNNc1cc(=O)[nH]c(C2CC2)n1 575592674 352838881 /nfs/dbraw/zinc/83/88/81/352838881.db2.gz ASFIRKINXDQHAP-UHFFFAOYSA-N 0 0 180.211 0.606 10 0 ACAERN NN1C(=S)N=NC1[C@@]12CCC[C@@H]1C2 575592677 352838888 /nfs/dbraw/zinc/83/88/88/352838888.db2.gz BVCAUYDTEIVISM-SVGQVSJJSA-N 0 0 196.279 0.722 10 0 ACAERN C[C@H]1CCN1c1ncc(N)cn1 575592565 352839075 /nfs/dbraw/zinc/83/90/75/352839075.db2.gz WIJZJRPYTAVJMH-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN NN1C(=S)N=NC1[C@]12CCC[C@H]1C2 575592678 352839103 /nfs/dbraw/zinc/83/91/03/352839103.db2.gz BVCAUYDTEIVISM-XNCJUZBTSA-N 0 0 196.279 0.722 10 0 ACAERN C[C@@H]1CCN1c1ncc(N)cn1 575592567 352839184 /nfs/dbraw/zinc/83/91/84/352839184.db2.gz WIJZJRPYTAVJMH-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN S=C1N=NCN1Cc1cnccn1 575592893 352840347 /nfs/dbraw/zinc/84/03/47/352840347.db2.gz RWIHIIVSAYUCDD-UHFFFAOYSA-N 0 0 193.235 0.405 10 0 ACAERN CC(=O)CC(=O)N1CC[C@H]1C 575593120 352840711 /nfs/dbraw/zinc/84/07/11/352840711.db2.gz WWUVINDNUHOJSE-ZCFIWIBFSA-N 0 0 155.197 0.586 10 0 ACAERN [NH3+]CC1([N-]C(=O)C(F)(F)F)CCC1 575593138 352840726 /nfs/dbraw/zinc/84/07/26/352840726.db2.gz XGVUOJDCFVLKQR-UHFFFAOYSA-N 0 0 196.172 0.546 10 0 ACAERN CC(=O)CC(=O)N1CC[C@@H]1C 575593119 352841166 /nfs/dbraw/zinc/84/11/66/352841166.db2.gz WWUVINDNUHOJSE-LURJTMIESA-N 0 0 155.197 0.586 10 0 ACAERN C[C@@H]1CC[N@@H+]1/C=C/C(=O)[O-] 575593242 352841771 /nfs/dbraw/zinc/84/17/71/352841771.db2.gz ZKAGCJWBJWDDRZ-MXTDHUQFSA-N 0 0 141.170 0.679 10 0 ACAERN C[C@H]1CC[N@@H+]1/C=C/C(=O)[O-] 575593243 352841914 /nfs/dbraw/zinc/84/19/14/352841914.db2.gz ZKAGCJWBJWDDRZ-QVQDZQDPSA-N 0 0 141.170 0.679 10 0 ACAERN C[C@@H](N1CC(=O)CC1=O)C1(C)CC1 575593210 352842010 /nfs/dbraw/zinc/84/20/10/352842010.db2.gz YQJMSIMJXLXCQW-SSDOTTSWSA-N 0 0 181.235 0.976 10 0 ACAERN CNCc1nsc(N(C)C)n1 575593179 352842033 /nfs/dbraw/zinc/84/20/33/352842033.db2.gz YGBWJNBKNLAAMR-UHFFFAOYSA-N 0 0 172.257 0.324 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]([NH3+])C(=O)[O-] 575593272 352842040 /nfs/dbraw/zinc/84/20/40/352842040.db2.gz ZWBFDKKDVOKLPP-MROZADKFSA-N 0 0 129.159 0.054 10 0 ACAERN C[C@H](N1CC(=O)CC1=O)C1(C)CC1 575593211 352842136 /nfs/dbraw/zinc/84/21/36/352842136.db2.gz YQJMSIMJXLXCQW-ZETCQYMHSA-N 0 0 181.235 0.976 10 0 ACAERN CC(C)NC(=O)[C@H]1CNCC1(F)F 575593327 352842763 /nfs/dbraw/zinc/84/27/63/352842763.db2.gz BMEFDDFRFWBCNP-ZCFIWIBFSA-N 0 0 192.209 0.366 10 0 ACAERN CN1CCOC[C@H]1C(=O)C(C)(C)C 575593383 352842870 /nfs/dbraw/zinc/84/28/70/352842870.db2.gz DAEZOJZBYKVIRO-QMMMGPOBSA-N 0 0 185.267 0.932 10 0 ACAERN CN1CCOC[C@@H]1C(=O)C(C)(C)C 575593382 352843011 /nfs/dbraw/zinc/84/30/11/352843011.db2.gz DAEZOJZBYKVIRO-MRVPVSSYSA-N 0 0 185.267 0.932 10 0 ACAERN CC(C)NC(=O)[C@@H]1CNCC1(F)F 575593326 352843024 /nfs/dbraw/zinc/84/30/24/352843024.db2.gz BMEFDDFRFWBCNP-LURJTMIESA-N 0 0 192.209 0.366 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1CC2(CCCO2)C1 575593431 352843567 /nfs/dbraw/zinc/84/35/67/352843567.db2.gz FCXPOTQYTGRRGE-SSDOTTSWSA-N 0 0 185.223 0.324 10 0 ACAERN C[C@@H](C(=O)[O-])[NH+]1CC2(CCCO2)C1 575593432 352843672 /nfs/dbraw/zinc/84/36/72/352843672.db2.gz FCXPOTQYTGRRGE-ZETCQYMHSA-N 0 0 185.223 0.324 10 0 ACAERN Nc1nccnc1S[C@@H]1CC[C@H]1O 575593626 352844121 /nfs/dbraw/zinc/84/41/21/352844121.db2.gz KMTXCBFZTXUNHL-PHDIDXHHSA-N 0 0 197.263 0.674 10 0 ACAERN NNC[C@@H]1Cc2ccccc2CO1 575593557 352844317 /nfs/dbraw/zinc/84/43/17/352844317.db2.gz IYOKCMAIKNGTOX-JTQLQIEISA-N 0 0 178.235 0.591 10 0 ACAERN CN1CCOC[C@H]1C(=O)C1CC1 575593576 352844345 /nfs/dbraw/zinc/84/43/45/352844345.db2.gz JHVRANUOLQBGJR-QMMMGPOBSA-N 0 0 169.224 0.296 10 0 ACAERN Nc1nccnc1S[C@H]1CC[C@@H]1O 575593628 352844421 /nfs/dbraw/zinc/84/44/21/352844421.db2.gz KMTXCBFZTXUNHL-WDSKDSINSA-N 0 0 197.263 0.674 10 0 ACAERN NNC[C@H]1Cc2ccccc2CO1 575593558 352844502 /nfs/dbraw/zinc/84/45/02/352844502.db2.gz IYOKCMAIKNGTOX-SNVBAGLBSA-N 0 0 178.235 0.591 10 0 ACAERN CN1CCOC[C@@H]1C(=O)C1CC1 575593575 352844524 /nfs/dbraw/zinc/84/45/24/352844524.db2.gz JHVRANUOLQBGJR-MRVPVSSYSA-N 0 0 169.224 0.296 10 0 ACAERN Nc1nccnc1S[C@H]1CC[C@H]1O 575593627 352844535 /nfs/dbraw/zinc/84/45/35/352844535.db2.gz KMTXCBFZTXUNHL-RITPCOANSA-N 0 0 197.263 0.674 10 0 ACAERN Nc1nccnc1S[C@@H]1CC[C@@H]1O 575593625 352844544 /nfs/dbraw/zinc/84/45/44/352844544.db2.gz KMTXCBFZTXUNHL-NTSWFWBYSA-N 0 0 197.263 0.674 10 0 ACAERN NNCc1scc2c1OCCO2 575593810 352845750 /nfs/dbraw/zinc/84/57/50/352845750.db2.gz QYSIELKGAOYDJA-UHFFFAOYSA-N 0 0 186.236 0.483 10 0 ACAERN NN[C@H]1CCc2ncccc2C1 575593762 352845835 /nfs/dbraw/zinc/84/58/35/352845835.db2.gz PMLBTTQACOSEFB-QMMMGPOBSA-N 0 0 163.224 0.402 10 0 ACAERN NN[C@@H]1CCc2ncccc2C1 575593761 352845861 /nfs/dbraw/zinc/84/58/61/352845861.db2.gz PMLBTTQACOSEFB-MRVPVSSYSA-N 0 0 163.224 0.402 10 0 ACAERN CC(C)C(=O)[C@@H]1COCCN1C 575593945 352846486 /nfs/dbraw/zinc/84/64/86/352846486.db2.gz UQWAFFLYALLHRD-QMMMGPOBSA-N 0 0 171.240 0.542 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@H]2C[C@H]2C1 575593949 352846500 /nfs/dbraw/zinc/84/65/00/352846500.db2.gz URZBZXWFGQLVEG-YWIQKCBGSA-N 0 0 169.224 0.835 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1CC[C@@H]2C[C@@H]2C1 575593948 352846529 /nfs/dbraw/zinc/84/65/29/352846529.db2.gz URZBZXWFGQLVEG-XUTVFYLZSA-N 0 0 169.224 0.835 10 0 ACAERN CC(C)C(=O)[C@H]1COCCN1C 575593944 352846534 /nfs/dbraw/zinc/84/65/34/352846534.db2.gz UQWAFFLYALLHRD-MRVPVSSYSA-N 0 0 171.240 0.542 10 0 ACAERN Cn1[nH]c([C@H]2CC23CC3)nc1=N 575594223 352848083 /nfs/dbraw/zinc/84/80/83/352848083.db2.gz FAXBIRNSKFLHNG-RXMQYKEDSA-N 0 0 164.212 0.495 10 0 ACAERN CN1CCOC[C@H]1C(=O)C1CCC1 575594163 352848268 /nfs/dbraw/zinc/84/82/68/352848268.db2.gz XHUNZKPIWCJUNA-VIFPVBQESA-N 0 0 183.251 0.686 10 0 ACAERN C[C@@H]1C[C@@]1(C)[N@@H+]1CC[C@@H]1C(=O)[O-] 575594250 352848814 /nfs/dbraw/zinc/84/88/14/352848814.db2.gz FRDRFNBNHDUVTL-ZXFLCMHBSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H]1C[C@@]1(C)[N@@H+]1CC[C@H]1C(=O)[O-] 575594248 352848819 /nfs/dbraw/zinc/84/88/19/352848819.db2.gz FRDRFNBNHDUVTL-BKPPORCPSA-N 0 0 169.224 0.944 10 0 ACAERN O=C(NC1CC1)[C@@H]1CNCC1(F)F 575594347 352848878 /nfs/dbraw/zinc/84/88/78/352848878.db2.gz ZMHDNYGFHIXYBB-LURJTMIESA-N 0 0 190.193 0.120 10 0 ACAERN O=C(NC1CC1)[C@H]1CNCC1(F)F 575594348 352848901 /nfs/dbraw/zinc/84/89/01/352848901.db2.gz ZMHDNYGFHIXYBB-ZCFIWIBFSA-N 0 0 190.193 0.120 10 0 ACAERN O=C([C@H]1CNCC1(F)F)N1CCC1 575594364 352848968 /nfs/dbraw/zinc/84/89/68/352848968.db2.gz ZYAXCPMNVBMJEG-ZCFIWIBFSA-N 0 0 190.193 0.073 10 0 ACAERN O=C([C@@H]1CNCC1(F)F)N1CCC1 575594363 352848985 /nfs/dbraw/zinc/84/89/85/352848985.db2.gz ZYAXCPMNVBMJEG-LURJTMIESA-N 0 0 190.193 0.073 10 0 ACAERN Cc1nnc([C@@H]2CNCC2(F)F)[nH]1 575594362 352849024 /nfs/dbraw/zinc/84/90/24/352849024.db2.gz ZXDSUQQRWXLHGT-YFKPBYRVSA-N 0 0 188.181 0.435 10 0 ACAERN C[C@@H]1C[C@]1(C)[N@@H+]1CC[C@H]1C(=O)[O-] 575594249 352849031 /nfs/dbraw/zinc/84/90/31/352849031.db2.gz FRDRFNBNHDUVTL-FJXKBIBVSA-N 0 0 169.224 0.944 10 0 ACAERN Cc1nnc([C@H]2CNCC2(F)F)[nH]1 575594361 352849061 /nfs/dbraw/zinc/84/90/61/352849061.db2.gz ZXDSUQQRWXLHGT-RXMQYKEDSA-N 0 0 188.181 0.435 10 0 ACAERN C[C@@H]1C[C@]1(C)[N@@H+]1CC[C@@H]1C(=O)[O-] 575594247 352849078 /nfs/dbraw/zinc/84/90/78/352849078.db2.gz FRDRFNBNHDUVTL-BHNWBGBOSA-N 0 0 169.224 0.944 10 0 ACAERN COC1CN(c2cncc(F)n2)C1 575594508 352850104 /nfs/dbraw/zinc/85/01/04/352850104.db2.gz FMHGSJXTQUVRCN-UHFFFAOYSA-N 0 0 183.186 0.451 10 0 ACAERN COCc1nc(F)cc(F)n1 575594733 352850603 /nfs/dbraw/zinc/85/06/03/352850603.db2.gz PZGYOGICVVDYQE-UHFFFAOYSA-N 0 0 160.123 0.901 10 0 ACAERN CC(C)n1ccnc(F)c1=O 575594666 352850724 /nfs/dbraw/zinc/85/07/24/352850724.db2.gz MJJVLPBEHWYOKR-UHFFFAOYSA-N 0 0 156.160 0.963 10 0 ACAERN Cc1cnc(F)nc1N(C)C 575594742 352850731 /nfs/dbraw/zinc/85/07/31/352850731.db2.gz RIRXXDUUCXDVEO-UHFFFAOYSA-N 0 0 155.176 0.990 10 0 ACAERN NC(=O)NC(=O)c1ccc(F)nc1 575594675 352850735 /nfs/dbraw/zinc/85/07/35/352850735.db2.gz MWUONFHGHXZGAK-UHFFFAOYSA-N 0 0 183.142 0.029 10 0 ACAERN CN(C)Cc1nc(F)cc(F)n1 575594883 352851668 /nfs/dbraw/zinc/85/16/68/352851668.db2.gz ZVXUNIKRXNXBSI-UHFFFAOYSA-N 0 0 173.166 0.816 10 0 ACAERN C[C@H]1NCC(=O)N1[C@H](C)C1(C)CC1 575595028 352852357 /nfs/dbraw/zinc/85/23/57/352852357.db2.gz RYVIYEHACXHXFS-SFYZADRCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCN([C@H](C)C2(C)CC2)C1=O 575594996 352852362 /nfs/dbraw/zinc/85/23/62/352852362.db2.gz QYGXYYCMSSJUHN-JGVFFNPUSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1NCC(=O)N1[C@@H](C)C1(C)CC1 575595029 352852401 /nfs/dbraw/zinc/85/24/01/352852401.db2.gz RYVIYEHACXHXFS-YUMQZZPRSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCC(=O)N1[C@H](C)C1(C)CC1 575595026 352852580 /nfs/dbraw/zinc/85/25/80/352852580.db2.gz RYVIYEHACXHXFS-HTQZYQBOSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H](N1CN[C@H](C)C1=O)C1(C)CC1 575594997 352852658 /nfs/dbraw/zinc/85/26/58/352852658.db2.gz QYGXYYCMSSJUHN-SFYZADRCSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H]1NCN([C@@H](C)C2(C)CC2)C1=O 575594998 352852749 /nfs/dbraw/zinc/85/27/49/352852749.db2.gz QYGXYYCMSSJUHN-YUMQZZPRSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@H]1NCN([C@H](C)C2(C)CC2)C1=O 575594995 352852972 /nfs/dbraw/zinc/85/29/72/352852972.db2.gz QYGXYYCMSSJUHN-HTQZYQBOSA-N 0 0 182.267 0.953 10 0 ACAERN C[C@@H](N1CNCC1=O)C1(C)CC1 575595158 352853670 /nfs/dbraw/zinc/85/36/70/352853670.db2.gz WLPZYOPCGMGFFE-SSDOTTSWSA-N 0 0 168.240 0.564 10 0 ACAERN C[C@H](N1CNCC1=O)C1(C)CC1 575595159 352853864 /nfs/dbraw/zinc/85/38/64/352853864.db2.gz WLPZYOPCGMGFFE-ZETCQYMHSA-N 0 0 168.240 0.564 10 0 ACAERN Cc1nc(Cl)cc(N(C)N)n1 575595371 352854720 /nfs/dbraw/zinc/85/47/20/352854720.db2.gz FUORHGNNELRCMB-UHFFFAOYSA-N 0 0 172.619 0.748 10 0 ACAERN Fc1cc(F)nc(CN2CCC2)n1 575595417 352855255 /nfs/dbraw/zinc/85/52/55/352855255.db2.gz HYBSNGNYXMBVLS-UHFFFAOYSA-N 0 0 185.177 0.961 10 0 ACAERN Cc1oncc1CN1CCC(=O)C1 575595459 352855431 /nfs/dbraw/zinc/85/54/31/352855431.db2.gz JXZFYWQKTBFXAU-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN Cc1c(F)ncnc1N(C)C 575595734 352856792 /nfs/dbraw/zinc/85/67/92/352856792.db2.gz BHXVHFUZXOXVEW-UHFFFAOYSA-N 0 0 155.176 0.990 10 0 ACAERN Fc1cc(-n2cncn2)nc(F)n1 575595758 352856807 /nfs/dbraw/zinc/85/68/07/352856807.db2.gz DODGZJYHXXPECQ-UHFFFAOYSA-N 0 0 183.121 0.336 10 0 ACAERN Fc1nccc(-n2ccnc2)n1 575595788 352856989 /nfs/dbraw/zinc/85/69/89/352856989.db2.gz HZRYLWYSNADRHE-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN COCc1nccc(F)n1 575595938 352857360 /nfs/dbraw/zinc/85/73/60/352857360.db2.gz DKPKYHDZIOTUGH-UHFFFAOYSA-N 0 0 142.133 0.762 10 0 ACAERN Cc1c(-n2cnnc2Cl)nnn1C 575595967 352857404 /nfs/dbraw/zinc/85/74/04/352857404.db2.gz JGXVNCCZWAOKLZ-UHFFFAOYSA-N 0 0 198.617 0.358 10 0 ACAERN Fc1cc(N2CCC2)nc(F)n1 575595959 352857483 /nfs/dbraw/zinc/85/74/83/352857483.db2.gz IPQFJVKWISXKCD-UHFFFAOYSA-N 0 0 171.150 0.965 10 0 ACAERN Cn1cc(-c2cc(Cl)ncn2)nn1 575596031 352857595 /nfs/dbraw/zinc/85/75/95/352857595.db2.gz FQBNUZPPLGAOKX-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN CCCn1ccnc(F)c1=O 575595971 352857656 /nfs/dbraw/zinc/85/76/56/352857656.db2.gz CAGKYMJGXZIPHR-UHFFFAOYSA-N 0 0 156.160 0.792 10 0 ACAERN Cc1c(F)ncnc1-n1cncn1 575596033 352857664 /nfs/dbraw/zinc/85/76/64/352857664.db2.gz GMHVZEYKHKRQFJ-UHFFFAOYSA-N 0 0 179.158 0.505 10 0 ACAERN O=CNc1cncc(Cl)n1 575596092 352857713 /nfs/dbraw/zinc/85/77/13/352857713.db2.gz HZORAKPTNXNNIP-UHFFFAOYSA-N 0 0 157.560 0.698 10 0 ACAERN COC(=O)c1nc(F)cc(F)n1 575596192 352858190 /nfs/dbraw/zinc/85/81/90/352858190.db2.gz VESLLBJMOJHGRS-UHFFFAOYSA-N 0 0 174.106 0.541 10 0 ACAERN Fc1nccc(OC2COC2)n1 575596899 352858438 /nfs/dbraw/zinc/85/84/38/352858438.db2.gz MCABFSOHTIPLBN-UHFFFAOYSA-N 0 0 170.143 0.393 10 0 ACAERN O[C@@H]1CCN(c2cncc(F)n2)C1 575596633 352858463 /nfs/dbraw/zinc/85/84/63/352858463.db2.gz WECUBKRCFFWOMN-ZCFIWIBFSA-N 0 0 183.186 0.187 10 0 ACAERN Cc1cc(F)nc(CN(C)C)n1 575596997 352859277 /nfs/dbraw/zinc/85/92/77/352859277.db2.gz JHXPNGMFDSUYNI-UHFFFAOYSA-N 0 0 169.203 0.986 10 0 ACAERN Cn1ncc(-c2nccc(F)n2)n1 575596826 352858532 /nfs/dbraw/zinc/85/85/32/352858532.db2.gz HGETXYBMTRKCIL-UHFFFAOYSA-N 0 0 179.158 0.411 10 0 ACAERN CN(C)Nc1ccnc(F)n1 575596732 352858621 /nfs/dbraw/zinc/85/86/21/352858621.db2.gz DWWZIDGKYCVEEL-UHFFFAOYSA-N 0 0 156.164 0.504 10 0 ACAERN CNNc1ccnc(F)c1 575596812 352858658 /nfs/dbraw/zinc/85/86/58/352858658.db2.gz JWQBGCLXJXMELF-UHFFFAOYSA-N 0 0 141.149 0.767 10 0 ACAERN Cn1c(C2(O)COC2)cnc1Cl 575596855 352858696 /nfs/dbraw/zinc/85/86/96/352858696.db2.gz MRYXURLNVYQHRM-UHFFFAOYSA-N 0 0 188.614 0.291 10 0 ACAERN Fc1nccc(-n2cccn2)n1 575596669 352858728 /nfs/dbraw/zinc/85/87/28/352858728.db2.gz XBDNUCIWGQCZFF-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN O[C@H]1CCN(c2cncc(F)n2)C1 575596632 352858776 /nfs/dbraw/zinc/85/87/76/352858776.db2.gz WECUBKRCFFWOMN-LURJTMIESA-N 0 0 183.186 0.187 10 0 ACAERN Fc1nccc(N2CCC2)n1 575596847 352858828 /nfs/dbraw/zinc/85/88/28/352858828.db2.gz LTIMUKBVPSWPCA-UHFFFAOYSA-N 0 0 153.160 0.826 10 0 ACAERN NC(=O)NC(=O)c1cccnc1F 575596967 352859139 /nfs/dbraw/zinc/85/91/39/352859139.db2.gz QKTIYURPAFGDBH-UHFFFAOYSA-N 0 0 183.142 0.029 10 0 ACAERN Fc1cncc(N2CCCCN2)n1 575597135 352859156 /nfs/dbraw/zinc/85/91/56/352859156.db2.gz PRLLLBXQXHDXMJ-UHFFFAOYSA-N 0 0 182.202 0.721 10 0 ACAERN COc1cnc(C)nc1F 575597153 352859165 /nfs/dbraw/zinc/85/91/65/352859165.db2.gz NADOMELFJLJVQK-UHFFFAOYSA-N 0 0 142.133 0.933 10 0 ACAERN Cc1c(F)ncnc1N1CC(O)C1 575597088 352859211 /nfs/dbraw/zinc/85/92/11/352859211.db2.gz ZZGLOGDWQQFCKO-UHFFFAOYSA-N 0 0 183.186 0.105 10 0 ACAERN Cn1cnnc1-c1nccnc1Cl 575597011 352859232 /nfs/dbraw/zinc/85/92/32/352859232.db2.gz VYMCRMXTXHXRCV-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN COC(=O)c1nc(F)c(C)c(F)n1 575596947 352859236 /nfs/dbraw/zinc/85/92/36/352859236.db2.gz FCMZQZOJWYXFPT-UHFFFAOYSA-N 0 0 188.133 0.850 10 0 ACAERN COC(=O)c1nc(F)c(F)c(F)n1 575597255 352859747 /nfs/dbraw/zinc/85/97/47/352859747.db2.gz WVCJQOVHNVFYJX-UHFFFAOYSA-N 0 0 192.096 0.681 10 0 ACAERN Cn1nnnc1-c1cncc(Cl)n1 575597250 352859808 /nfs/dbraw/zinc/85/98/08/352859808.db2.gz WIIOJWARLQTWMO-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN Fc1ccnc(CN2CCC2)n1 575597339 352859864 /nfs/dbraw/zinc/85/98/64/352859864.db2.gz BCUCULBVCYSBHW-UHFFFAOYSA-N 0 0 167.187 0.821 10 0 ACAERN O=CNc1cnc(Cl)cn1 575597238 352859968 /nfs/dbraw/zinc/85/99/68/352859968.db2.gz TXNZUTBDJTWVAX-UHFFFAOYSA-N 0 0 157.560 0.698 10 0 ACAERN Fc1cc(-n2cccn2)nc(F)n1 575597493 352859987 /nfs/dbraw/zinc/85/99/87/352859987.db2.gz JKJDDKYHPNGLNL-UHFFFAOYSA-N 0 0 182.133 0.941 10 0 ACAERN Cc1cc(N(C)C)nc(F)n1 575597587 352860302 /nfs/dbraw/zinc/86/03/02/352860302.db2.gz GUAWTNULAGHMQC-UHFFFAOYSA-N 0 0 155.176 0.990 10 0 ACAERN COc1nc(F)ncc1C 575597699 352860329 /nfs/dbraw/zinc/86/03/29/352860329.db2.gz QFQVIYSYKKEMSH-UHFFFAOYSA-N 0 0 142.133 0.933 10 0 ACAERN Fc1cncc(N2CCOCC2)n1 575597769 352860335 /nfs/dbraw/zinc/86/03/35/352860335.db2.gz ZADGSCQIIPCVPH-UHFFFAOYSA-N 0 0 183.186 0.452 10 0 ACAERN CN(C)c1nc(F)c(F)c(F)n1 575597775 352860401 /nfs/dbraw/zinc/86/04/01/352860401.db2.gz ZRGWNPATBYPNKR-UHFFFAOYSA-N 0 0 177.129 0.960 10 0 ACAERN CN(N)c1cnc(Cl)cn1 575597782 352860558 /nfs/dbraw/zinc/86/05/58/352860558.db2.gz PRDZAEJJYLSWTO-UHFFFAOYSA-N 0 0 158.592 0.440 10 0 ACAERN Fc1cncc(N2CCC2)n1 575597588 352860581 /nfs/dbraw/zinc/86/05/81/352860581.db2.gz HTOZIUBXDYNNNW-UHFFFAOYSA-N 0 0 153.160 0.826 10 0 ACAERN CN(N)c1nccnc1Cl 575597797 352860873 /nfs/dbraw/zinc/86/08/73/352860873.db2.gz SNRDJWFXGVAWPO-UHFFFAOYSA-N 0 0 158.592 0.440 10 0 ACAERN C[C@@H](O)[C@H](O)c1cnc(Cl)n1C 575597878 352860879 /nfs/dbraw/zinc/86/08/79/352860879.db2.gz FVTRXFPEFAPHOW-XINAWCOVSA-N 0 0 190.630 0.488 10 0 ACAERN C[C@@H](O)[C@@H](O)c1cnc(Cl)n1C 575597875 352860912 /nfs/dbraw/zinc/86/09/12/352860912.db2.gz FVTRXFPEFAPHOW-INEUFUBQSA-N 0 0 190.630 0.488 10 0 ACAERN C[C@H](O)[C@@H](O)c1cnc(Cl)n1C 575597877 352860959 /nfs/dbraw/zinc/86/09/59/352860959.db2.gz FVTRXFPEFAPHOW-UJURSFKZSA-N 0 0 190.630 0.488 10 0 ACAERN C[C@H](O)[C@H](O)c1cnc(Cl)n1C 575597876 352860989 /nfs/dbraw/zinc/86/09/89/352860989.db2.gz FVTRXFPEFAPHOW-NJGYIYPDSA-N 0 0 190.630 0.488 10 0 ACAERN Cc1cnc(F)nc1NN(C)C 575597946 352861009 /nfs/dbraw/zinc/86/10/09/352861009.db2.gz PNDDIRQWPPSFDV-UHFFFAOYSA-N 0 0 170.191 0.813 10 0 ACAERN Cn1cc(-n2cnnc2Cl)nn1 575597892 352861062 /nfs/dbraw/zinc/86/10/62/352861062.db2.gz HUCPAUAWTJOVBY-UHFFFAOYSA-N 0 0 184.590 0.049 10 0 ACAERN Cn1nnnc1-c1cnc(Cl)cn1 575598026 352861106 /nfs/dbraw/zinc/86/11/06/352861106.db2.gz ZUZGLCKSISOMLZ-UHFFFAOYSA-N 0 0 196.601 0.321 10 0 ACAERN Clc1nncn1C[C@]12COC[C@H]1C2 575598400 352861503 /nfs/dbraw/zinc/86/15/03/352861503.db2.gz VGZNWWUCICCUJA-HTRCEHHLSA-N 0 0 199.641 0.968 10 0 ACAERN NC(=O)NC(=O)c1cccc(F)n1 575599155 352861556 /nfs/dbraw/zinc/86/15/56/352861556.db2.gz AEEVOWOMJQCHFU-UHFFFAOYSA-N 0 0 183.142 0.029 10 0 ACAERN CN(N)c1cc(Cl)nc2ncnn12 575598980 352861582 /nfs/dbraw/zinc/86/15/82/352861582.db2.gz JIRQJHRRAMPDOM-UHFFFAOYSA-N 0 0 198.617 0.088 10 0 ACAERN Clc1nncn1C[C@@]12COC[C@@H]1C2 575598403 352861612 /nfs/dbraw/zinc/86/16/12/352861612.db2.gz VGZNWWUCICCUJA-XPUUQOCRSA-N 0 0 199.641 0.968 10 0 ACAERN Fc1cncc(O[C@H]2CCOC2)n1 575599170 352861616 /nfs/dbraw/zinc/86/16/16/352861616.db2.gz ADTDKSDDNPRALP-LURJTMIESA-N 0 0 184.170 0.783 10 0 ACAERN Cn1cnnc1-c1cnc(F)nc1 575599228 352861880 /nfs/dbraw/zinc/86/18/80/352861880.db2.gz CWUCFHNHAYBSHT-UHFFFAOYSA-N 0 0 179.158 0.411 10 0 ACAERN Cn1cc(-c2nccc(F)n2)nn1 575599298 352861889 /nfs/dbraw/zinc/86/18/89/352861889.db2.gz BKLCYUPTIZKRKI-UHFFFAOYSA-N 0 0 179.158 0.411 10 0 ACAERN Fc1cncc(O[C@@H]2CCOC2)n1 575599176 352861941 /nfs/dbraw/zinc/86/19/41/352861941.db2.gz ADTDKSDDNPRALP-ZCFIWIBFSA-N 0 0 184.170 0.783 10 0 ACAERN Fc1cncc(-n2cccn2)n1 575599382 352862124 /nfs/dbraw/zinc/86/21/24/352862124.db2.gz JMUDOQZSZQBHKY-UHFFFAOYSA-N 0 0 164.143 0.801 10 0 ACAERN CC1(O)CN(c2cncc(F)n2)C1 575599193 352862180 /nfs/dbraw/zinc/86/21/80/352862180.db2.gz AWNWDXCYFNVPFC-UHFFFAOYSA-N 0 0 183.186 0.187 10 0 ACAERN NC(=O)NC(=O)c1cnccc1Cl 575599354 352862282 /nfs/dbraw/zinc/86/22/82/352862282.db2.gz HPXCSLRIJYWNBB-UHFFFAOYSA-N 0 0 199.597 0.544 10 0 ACAERN Cc1cnc(F)nc1N1CC(O)C1 575599216 352862304 /nfs/dbraw/zinc/86/23/04/352862304.db2.gz BNZXRILJILAFCY-UHFFFAOYSA-N 0 0 183.186 0.105 10 0 ACAERN Cc1nc(F)c2c(n1)CCOC2 575599622 352862755 /nfs/dbraw/zinc/86/27/55/352862755.db2.gz WPBREEMQEBUPIQ-UHFFFAOYSA-N 0 0 168.171 0.997 10 0 ACAERN CN(C)c1cncc(F)n1 575599870 352862772 /nfs/dbraw/zinc/86/27/72/352862772.db2.gz YLVBRGHSKRCDAM-UHFFFAOYSA-N 0 0 141.149 0.682 10 0 ACAERN Cc1c(F)ncnc1N(C)N 575599712 352862876 /nfs/dbraw/zinc/86/28/76/352862876.db2.gz UUDVZENHQLRRRL-UHFFFAOYSA-N 0 0 156.164 0.234 10 0 ACAERN Cn1nncc1-c1nccc(F)n1 575600427 352863338 /nfs/dbraw/zinc/86/33/38/352863338.db2.gz VKFGKKLLTFMZBB-UHFFFAOYSA-N 0 0 179.158 0.411 10 0 ACAERN COC(=O)c1nc(C)cc(F)n1 575600099 352863414 /nfs/dbraw/zinc/86/34/14/352863414.db2.gz JDJVVRJCUTYTGE-UHFFFAOYSA-N 0 0 170.143 0.711 10 0 ACAERN CS(=O)(=O)Cc1nccc(F)n1 575600186 352863465 /nfs/dbraw/zinc/86/34/65/352863465.db2.gz TWNVMAZHFUKGBN-UHFFFAOYSA-N 0 0 190.199 0.160 10 0 ACAERN Cc1c(Cl)ncnc1N(C)N 575600088 352863504 /nfs/dbraw/zinc/86/35/04/352863504.db2.gz GPQPCIIURMOTBY-UHFFFAOYSA-N 0 0 172.619 0.748 10 0 ACAERN CC1(O)CN(c2ccnc(F)n2)C1 575600367 352863578 /nfs/dbraw/zinc/86/35/78/352863578.db2.gz SXDVOVKYXCZKFF-UHFFFAOYSA-N 0 0 183.186 0.187 10 0 ACAERN Fc1nccc(-n2cncn2)n1 575600097 352863595 /nfs/dbraw/zinc/86/35/95/352863595.db2.gz LUERCFIHUPVPJN-UHFFFAOYSA-N 0 0 165.131 0.196 10 0 ACAERN CSCc1cc(=O)[nH][nH]1 575601236 352863901 /nfs/dbraw/zinc/86/39/01/352863901.db2.gz RGGWYNRRACQWIR-UHFFFAOYSA-N 0 0 144.199 0.978 10 0 ACAERN C[C@@H]1CC[C@@H]1c1cc(N)n(CCO)n1 575601313 352863920 /nfs/dbraw/zinc/86/39/20/352863920.db2.gz YZEAAMMSKDVLJT-SFYZADRCSA-N 0 0 195.266 0.971 10 0 ACAERN ClNC1=NCCC1 575600665 352864013 /nfs/dbraw/zinc/86/40/13/352864013.db2.gz BXGAEHNVYTXRCX-UHFFFAOYSA-N 0 0 118.567 0.922 10 0 ACAERN CC(=O)c1ccc2nncn2n1 575601033 352864117 /nfs/dbraw/zinc/86/41/17/352864117.db2.gz GLZGCAIQRVCHLM-UHFFFAOYSA-N 0 0 162.152 0.327 10 0 ACAERN O=C(CN1CCOCC1)OCl 575600683 352864125 /nfs/dbraw/zinc/86/41/25/352864125.db2.gz YWNFDMKFUZLYCU-UHFFFAOYSA-N 0 0 179.603 0.016 10 0 ACAERN COCCCc1cc(=O)[nH][nH]1 575600949 352864176 /nfs/dbraw/zinc/86/41/76/352864176.db2.gz ADSIBOWDSQBCNM-UHFFFAOYSA-N 0 0 156.185 0.694 10 0 ACAERN CCOCc1cc(=O)[nH][nH]1 575601188 352864243 /nfs/dbraw/zinc/86/42/43/352864243.db2.gz NDMOOYHTRAWUIU-UHFFFAOYSA-N 0 0 142.158 0.652 10 0 ACAERN COCCc1cc(=O)[nH][nH]1 575601237 352864260 /nfs/dbraw/zinc/86/42/60/352864260.db2.gz RHQRVURLPDXTTC-UHFFFAOYSA-N 0 0 142.158 0.304 10 0 ACAERN C[C@H]1CC[C@H]1c1cc(N)n(CCO)n1 575601312 352864307 /nfs/dbraw/zinc/86/43/07/352864307.db2.gz YZEAAMMSKDVLJT-JGVFFNPUSA-N 0 0 195.266 0.971 10 0 ACAERN C[C@@H]1CC[C@H]1c1cc(N)n(CCO)n1 575601311 352864317 /nfs/dbraw/zinc/86/43/17/352864317.db2.gz YZEAAMMSKDVLJT-HTQZYQBOSA-N 0 0 195.266 0.971 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)NC[C@@H]1CCCO1 575601398 352864663 /nfs/dbraw/zinc/86/46/63/352864663.db2.gz DVQYUQKFQGXYCR-BIIVOSGPSA-N 0 0 185.223 0.069 10 0 ACAERN CCCCNC(=O)[C@H]1O[C@@H]1C 575601595 352864684 /nfs/dbraw/zinc/86/46/84/352864684.db2.gz JPWDFWAPSVVDDG-RQJHMYQMSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)NC1CCCC1 575601350 352864689 /nfs/dbraw/zinc/86/46/89/352864689.db2.gz AOZVLVODSVYSQH-XPUUQOCRSA-N 0 0 169.224 0.833 10 0 ACAERN C[C@H]1O[C@@H]1C(=O)NC1CCCC1 575601349 352864694 /nfs/dbraw/zinc/86/46/94/352864694.db2.gz AOZVLVODSVYSQH-SVRRBLITSA-N 0 0 169.224 0.833 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)NC1CCOCC1 575601380 352864713 /nfs/dbraw/zinc/86/47/13/352864713.db2.gz CJXPPMZNUWLEPZ-POYBYMJQSA-N 0 0 185.223 0.069 10 0 ACAERN CC(C)NC(=O)[C@@H]1O[C@H]1C 575601844 352865475 /nfs/dbraw/zinc/86/54/75/352865475.db2.gz NYTAJBJUEATPED-NTSWFWBYSA-N 0 0 143.186 0.298 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)NC1CCCC1 575601348 352864744 /nfs/dbraw/zinc/86/47/44/352864744.db2.gz AOZVLVODSVYSQH-POYBYMJQSA-N 0 0 169.224 0.833 10 0 ACAERN O=c1cc(C[C@@H]2CCCO2)[nH][nH]1 575601318 352864757 /nfs/dbraw/zinc/86/47/57/352864757.db2.gz ZCRFNBDKNWIELL-ZETCQYMHSA-N 0 0 168.196 0.837 10 0 ACAERN CCCCNC(=O)[C@H]1O[C@H]1C 575601592 352864777 /nfs/dbraw/zinc/86/47/77/352864777.db2.gz JPWDFWAPSVVDDG-BQBZGAKWSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@H]1O[C@@H]1C(=O)NC1CCOCC1 575601381 352864816 /nfs/dbraw/zinc/86/48/16/352864816.db2.gz CJXPPMZNUWLEPZ-SVRRBLITSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)NC[C@@H]1CCCO1 575601399 352864895 /nfs/dbraw/zinc/86/48/95/352864895.db2.gz DVQYUQKFQGXYCR-FXQIFTODSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@H]1O[C@H]1C(=O)NC1CCCC1 575601347 352864922 /nfs/dbraw/zinc/86/49/22/352864922.db2.gz AOZVLVODSVYSQH-HTRCEHHLSA-N 0 0 169.224 0.833 10 0 ACAERN CCCCNC(=O)[C@@H]1O[C@H]1C 575601593 352864933 /nfs/dbraw/zinc/86/49/33/352864933.db2.gz JPWDFWAPSVVDDG-NKWVEPMBSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)NC[C@H]1CCCO1 575601400 352864942 /nfs/dbraw/zinc/86/49/42/352864942.db2.gz DVQYUQKFQGXYCR-RNJXMRFFSA-N 0 0 185.223 0.069 10 0 ACAERN COC(OC)c1onc(C)c1N 575601648 352864999 /nfs/dbraw/zinc/86/49/99/352864999.db2.gz KQPJVUFVHAZXHY-UHFFFAOYSA-N 0 0 172.184 0.857 10 0 ACAERN O=c1cc(C[C@H]2CCCO2)[nH][nH]1 575601317 352865025 /nfs/dbraw/zinc/86/50/25/352865025.db2.gz ZCRFNBDKNWIELL-SSDOTTSWSA-N 0 0 168.196 0.837 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)NC1CCOCC1 575601382 352865034 /nfs/dbraw/zinc/86/50/34/352865034.db2.gz CJXPPMZNUWLEPZ-XPUUQOCRSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)NC[C@H]1CCCO1 575601401 352865046 /nfs/dbraw/zinc/86/50/46/352865046.db2.gz DVQYUQKFQGXYCR-XLPZGREQSA-N 0 0 185.223 0.069 10 0 ACAERN C[C@H]1CC[C@@H]1c1cc(N)n(CCO)n1 575601314 352865071 /nfs/dbraw/zinc/86/50/71/352865071.db2.gz YZEAAMMSKDVLJT-YUMQZZPRSA-N 0 0 195.266 0.971 10 0 ACAERN OCc1ccn(C(F)(F)F)n1 575601560 352865085 /nfs/dbraw/zinc/86/50/85/352865085.db2.gz ISYDZNAOMKBTCN-UHFFFAOYSA-N 0 0 166.102 0.852 10 0 ACAERN C[C@H]1O[C@H]1C(=O)NC1CCOCC1 575601379 352865094 /nfs/dbraw/zinc/86/50/94/352865094.db2.gz CJXPPMZNUWLEPZ-HTRCEHHLSA-N 0 0 185.223 0.069 10 0 ACAERN CCCCNC(=O)[C@@H]1O[C@@H]1C 575601594 352865114 /nfs/dbraw/zinc/86/51/14/352865114.db2.gz JPWDFWAPSVVDDG-RNFRBKRXSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)NC(=O)[C@@H]1O[C@@H]1C 575601845 352865319 /nfs/dbraw/zinc/86/53/19/352865319.db2.gz NYTAJBJUEATPED-PHDIDXHHSA-N 0 0 143.186 0.298 10 0 ACAERN CC(C)CNC(=O)[C@H]1O[C@@H]1C 575601945 352865357 /nfs/dbraw/zinc/86/53/57/352865357.db2.gz SHTQATHMCDVVGF-RQJHMYQMSA-N 0 0 157.213 0.546 10 0 ACAERN CC(C)CNC(=O)[C@@H]1O[C@@H]1C 575601944 352865383 /nfs/dbraw/zinc/86/53/83/352865383.db2.gz SHTQATHMCDVVGF-RNFRBKRXSA-N 0 0 157.213 0.546 10 0 ACAERN O=C1O[C@H](O)c2cc(Cl)ncc21 575602200 352865386 /nfs/dbraw/zinc/86/53/86/352865386.db2.gz VDKPJWYLTCGBCH-LURJTMIESA-N 0 0 185.566 0.896 10 0 ACAERN O=C1O[C@@H](O)c2ccnc(Cl)c21 575601954 352865414 /nfs/dbraw/zinc/86/54/14/352865414.db2.gz SMWAWMYEPAFAMS-ZCFIWIBFSA-N 0 0 185.566 0.896 10 0 ACAERN CC(C)CNC(=O)[C@H]1O[C@H]1C 575601941 352865428 /nfs/dbraw/zinc/86/54/28/352865428.db2.gz SHTQATHMCDVVGF-BQBZGAKWSA-N 0 0 157.213 0.546 10 0 ACAERN OCc1ccn(C2CCOCC2)n1 575602202 352865447 /nfs/dbraw/zinc/86/54/47/352865447.db2.gz KRYSWWVGTNXZOK-UHFFFAOYSA-N 0 0 182.223 0.727 10 0 ACAERN O=C1O[C@H](O)c2ccnc(Cl)c21 575601949 352865453 /nfs/dbraw/zinc/86/54/53/352865453.db2.gz SMWAWMYEPAFAMS-LURJTMIESA-N 0 0 185.566 0.896 10 0 ACAERN CCc1ncn(C[C@@H]2CO2)c(=O)c1C 575601879 352865473 /nfs/dbraw/zinc/86/54/73/352865473.db2.gz QATZWAFNBBIRMV-MRVPVSSYSA-N 0 0 194.234 0.513 10 0 ACAERN OCc1nn2c(c1F)CCCC2 575602227 352865479 /nfs/dbraw/zinc/86/54/79/352865479.db2.gz MELBNAMRVMEYTP-UHFFFAOYSA-N 0 0 170.187 0.851 10 0 ACAERN CC(C)NC(=O)[C@H]1O[C@H]1C 575601847 352865506 /nfs/dbraw/zinc/86/55/06/352865506.db2.gz NYTAJBJUEATPED-WDSKDSINSA-N 0 0 143.186 0.298 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]2OC[C@H](C(=O)[O-])[C@@H]21 575602209 352865540 /nfs/dbraw/zinc/86/55/40/352865540.db2.gz HXYVQUDGIAJZJK-FKSUSPILSA-N 0 0 185.223 0.213 10 0 ACAERN CC(C)CNC(=O)[C@@H]1O[C@H]1C 575601942 352865565 /nfs/dbraw/zinc/86/55/65/352865565.db2.gz SHTQATHMCDVVGF-NKWVEPMBSA-N 0 0 157.213 0.546 10 0 ACAERN CC(C)NC(=O)[C@H]1O[C@@H]1C 575601846 352865572 /nfs/dbraw/zinc/86/55/72/352865572.db2.gz NYTAJBJUEATPED-RITPCOANSA-N 0 0 143.186 0.298 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2CC[C@H](C1)NC2=O 575602155 352865631 /nfs/dbraw/zinc/86/56/31/352865631.db2.gz KYVJKKPBEFHYJL-XLPZGREQSA-N 0 0 197.234 0.464 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]2OC[C@@H](C(=O)[O-])[C@@H]21 575602213 352865634 /nfs/dbraw/zinc/86/56/34/352865634.db2.gz HXYVQUDGIAJZJK-OOJXKGFFSA-N 0 0 185.223 0.213 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]2OC[C@H](C(=O)[O-])[C@H]21 575602214 352865670 /nfs/dbraw/zinc/86/56/70/352865670.db2.gz HXYVQUDGIAJZJK-YWIQKCBGSA-N 0 0 185.223 0.213 10 0 ACAERN CCc1ncn(C[C@H]2CO2)c(=O)c1C 575601880 352865723 /nfs/dbraw/zinc/86/57/23/352865723.db2.gz QATZWAFNBBIRMV-QMMMGPOBSA-N 0 0 194.234 0.513 10 0 ACAERN O=C1O[C@@H](O)c2cc(Cl)ncc21 575602204 352865734 /nfs/dbraw/zinc/86/57/34/352865734.db2.gz VDKPJWYLTCGBCH-ZCFIWIBFSA-N 0 0 185.566 0.896 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]2OC[C@@H](C(=O)[O-])[C@H]21 575602211 352865765 /nfs/dbraw/zinc/86/57/65/352865765.db2.gz HXYVQUDGIAJZJK-NGJRWZKOSA-N 0 0 185.223 0.213 10 0 ACAERN CC1(O)CC(C(C)(C)O)C1 575602533 352865965 /nfs/dbraw/zinc/86/59/65/352865965.db2.gz SJWCQSCAEMZRKA-UHFFFAOYSA-N 0 0 144.214 0.918 10 0 ACAERN NC(=S)c1cnn(C(F)F)c1 575602338 352865973 /nfs/dbraw/zinc/86/59/73/352865973.db2.gz ZCCOMRRQNRQSHA-UHFFFAOYSA-N 0 0 177.179 0.912 10 0 ACAERN CC(C)(C)C(C)(C)[C@H](O)C(N)=O 575602545 352866107 /nfs/dbraw/zinc/86/61/07/352866107.db2.gz SVRCAEOKCMIVRR-ZCFIWIBFSA-N 0 0 173.256 0.905 10 0 ACAERN CC[C@H]1COc2cc(CO)nn2C1 575602397 352866196 /nfs/dbraw/zinc/86/61/96/352866196.db2.gz NWJXJFOSAGSRNQ-SSDOTTSWSA-N 0 0 182.223 0.794 10 0 ACAERN OCCCNc1cn[nH]c1 575602526 352866310 /nfs/dbraw/zinc/86/63/10/352866310.db2.gz RWPBKRGANIFRLO-UHFFFAOYSA-N 0 0 141.174 0.204 10 0 ACAERN CC(C)(C)C(C)(C)[C@@H](O)C(N)=O 575602543 352866363 /nfs/dbraw/zinc/86/63/63/352866363.db2.gz SVRCAEOKCMIVRR-LURJTMIESA-N 0 0 173.256 0.905 10 0 ACAERN CC[C@@H]1COc2cc(CO)nn2C1 575602400 352866401 /nfs/dbraw/zinc/86/64/01/352866401.db2.gz NWJXJFOSAGSRNQ-ZETCQYMHSA-N 0 0 182.223 0.794 10 0 ACAERN COC(=O)c1c(O)cc(N)cc1OC 575639428 352869463 /nfs/dbraw/zinc/86/94/63/352869463.db2.gz BNTBKJSNLLKHCH-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1cc(C)c(N)cc1N 575638000 352869534 /nfs/dbraw/zinc/86/95/34/352869534.db2.gz MCAXPKKVGVDPIU-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1ccc(N)c(N)c1F 575637753 352869786 /nfs/dbraw/zinc/86/97/86/352869786.db2.gz JZYZSUQWOSUDLU-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN OCC(CO)OCOc1ccccc1 575624538 352868261 /nfs/dbraw/zinc/86/82/61/352868261.db2.gz HFFWLFKXTPGGAW-UHFFFAOYSA-N 0 0 198.218 0.393 10 0 in-vitro ACAERN COC(=O)Cc1cc(O)c(N)cc1C 575641332 352870152 /nfs/dbraw/zinc/87/01/52/352870152.db2.gz QBHSMASJHQFLOF-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1ccc(N)c(N)c1O 575637566 352868734 /nfs/dbraw/zinc/86/87/34/352868734.db2.gz FLOKGIRQZAXXOY-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)c1ccc(N)c(C)c1N 575637501 352868743 /nfs/dbraw/zinc/86/87/43/352868743.db2.gz BDMAFUNBEWHYEE-UHFFFAOYSA-N 0 0 180.207 0.946 10 0 ACAERN CC1([C@@H](O)C2CC2)COC1 575630998 352868752 /nfs/dbraw/zinc/86/87/52/352868752.db2.gz AMDSCTOHOBEQFW-ZETCQYMHSA-N 0 0 142.198 0.794 10 0 ACAERN COC(=O)c1c(N)ccc(N)c1F 575637551 352868756 /nfs/dbraw/zinc/86/87/56/352868756.db2.gz DHJPTQJGFAWXLI-UHFFFAOYSA-N 0 0 184.170 0.777 10 0 ACAERN COC(=O)c1c(N)ccc(N)c1OC 575637542 352868819 /nfs/dbraw/zinc/86/88/19/352868819.db2.gz CXMBPUXOMPWSSA-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN COC(=O)c1c(N)ccc(N)c1C 575637511 352868914 /nfs/dbraw/zinc/86/89/14/352868914.db2.gz BKARXXFLORUDEP-UHFFFAOYSA-N 0 0 180.207 0.946 10 0 ACAERN COC(=O)c1ccc(N)c(O)c1N 575637556 352868996 /nfs/dbraw/zinc/86/89/96/352868996.db2.gz DSPCAPHCODTKNN-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)Cc1ccc(C)c(N)c1O 575641429 352870321 /nfs/dbraw/zinc/87/03/21/352870321.db2.gz UHEHLRDBNRDRDA-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(N)cc(F)c1N 575637550 352869062 /nfs/dbraw/zinc/86/90/62/352869062.db2.gz DGUSMTOEYGODDH-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN CC1([C@H](O)C2CC2)COC1 575630997 352869149 /nfs/dbraw/zinc/86/91/49/352869149.db2.gz AMDSCTOHOBEQFW-SSDOTTSWSA-N 0 0 142.198 0.794 10 0 ACAERN COC(=O)Cc1c(N)ccc(N)c1F 575637552 352869200 /nfs/dbraw/zinc/86/92/00/352869200.db2.gz DLSRZNYVLMSDFE-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN COC(=O)c1cc(O)c(N)cc1N 575637571 352869341 /nfs/dbraw/zinc/86/93/41/352869341.db2.gz FTWHHMPRQNOEOJ-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)Cc1cc(N)c(N)cc1F 575637669 352869328 /nfs/dbraw/zinc/86/93/28/352869328.db2.gz HNWBUTKGWKOAML-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN COC(=O)Cc1cc(N)c(C)cc1N 575638924 352869332 /nfs/dbraw/zinc/86/93/32/352869332.db2.gz XYLQWOFMSWZOOU-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)c1cc(OC)cc(O)c1N 575639375 352869338 /nfs/dbraw/zinc/86/93/38/352869338.db2.gz ASUPDVFMFXKFHM-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1ccc(O)c(C)c1N 575638400 352869344 /nfs/dbraw/zinc/86/93/44/352869344.db2.gz BFJBLZQDPMMNHZ-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(O)c(C)cc1N 575638667 352869352 /nfs/dbraw/zinc/86/93/52/352869352.db2.gz FJTLYGXAKQJFJD-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(N)c(N)c(O)c1 575637636 352869362 /nfs/dbraw/zinc/86/93/62/352869362.db2.gz GQGLUNPZJIOXDN-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)Cc1cc(N)c(N)cc1C 575637671 352869368 /nfs/dbraw/zinc/86/93/68/352869368.db2.gz HOIVJAMNJNDJQI-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1ccc(N)c(C)c1O 575638708 352869372 /nfs/dbraw/zinc/86/93/72/352869372.db2.gz FWDSYSMUFJILPP-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(N)c(OC)cc1N 575638398 352869375 /nfs/dbraw/zinc/86/93/75/352869375.db2.gz SQOFQDOOBAIYFW-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN COC(=O)Cc1ccc(N)c(O)c1C 575638332 352869391 /nfs/dbraw/zinc/86/93/91/352869391.db2.gz ATAKXSQQAZJREE-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(N)cc(F)c1N 575638517 352869396 /nfs/dbraw/zinc/86/93/96/352869396.db2.gz UTDYFICRMQVXFD-UHFFFAOYSA-N 0 0 184.170 0.777 10 0 ACAERN COC(=O)Cc1cc(N)cc(C)c1N 575638233 352869399 /nfs/dbraw/zinc/86/93/99/352869399.db2.gz QXKLXEDESNXRSJ-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1cc(N)c(F)c(N)c1 575637760 352869410 /nfs/dbraw/zinc/86/94/10/352869410.db2.gz KFMXZBXKWWPXDW-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN COC(=O)c1cc(O)c(N)cc1OC 575639777 352869416 /nfs/dbraw/zinc/86/94/16/352869416.db2.gz HKFFEIUVRVHLMM-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1cc(N)c(C)cc1O 575638540 352869418 /nfs/dbraw/zinc/86/94/18/352869418.db2.gz CPMUEHVADIITQN-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(C)cc(O)c1N 575639457 352869423 /nfs/dbraw/zinc/86/94/23/352869423.db2.gz IXBGOXAYXRDACH-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(N)c(O)cc1N 575638557 352869446 /nfs/dbraw/zinc/86/94/46/352869446.db2.gz VDCFGPUHQJPUNG-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1c(N)ccc(O)c1C 575638275 352869457 /nfs/dbraw/zinc/86/94/57/352869457.db2.gz AGTLCSITEYKFCX-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1ccc(N)c(O)c1N 575638817 352869474 /nfs/dbraw/zinc/86/94/74/352869474.db2.gz WMXDHDYYLJMBSH-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1c(O)ccc(N)c1N 575637627 352869479 /nfs/dbraw/zinc/86/94/79/352869479.db2.gz GLWGFNUKKMPKQG-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1cc(C)cc(N)c1O 575638435 352869483 /nfs/dbraw/zinc/86/94/83/352869483.db2.gz BNSLNWYJNVKLGN-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(C)c(N)c(N)c1 575638972 352869500 /nfs/dbraw/zinc/86/95/00/352869500.db2.gz YLGQQLVJEWTHLY-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1cc(C)c(N)cc1O 575638720 352869506 /nfs/dbraw/zinc/86/95/06/352869506.db2.gz FYBYWHJRTQJRKX-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(N)cc(OC)c1N 575638870 352869512 /nfs/dbraw/zinc/86/95/12/352869512.db2.gz XJDGDXJPVDVKIY-UHFFFAOYSA-N 0 0 196.206 0.646 10 0 ACAERN COC(=O)c1c(N)ccc(N)c1O 575638129 352869545 /nfs/dbraw/zinc/86/95/45/352869545.db2.gz OOURMRKOIQSJEQ-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)Cc1cc(O)c(N)cc1N 575638820 352869555 /nfs/dbraw/zinc/86/95/55/352869555.db2.gz WMXVKRKARVBMCP-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1c(N)cc(C)cc1O 575639454 352869559 /nfs/dbraw/zinc/86/95/59/352869559.db2.gz ISBUGDBAWKGGJS-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(O)cc(N)c1N 575638661 352869565 /nfs/dbraw/zinc/86/95/65/352869565.db2.gz WEWCGZPUYCWZIN-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)Cc1c(C)ccc(N)c1N 575638899 352869571 /nfs/dbraw/zinc/86/95/71/352869571.db2.gz XRBQUGNWCCGVJB-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1ccc(N)c(F)c1N 575638061 352869577 /nfs/dbraw/zinc/86/95/77/352869577.db2.gz NPVSJIKBVGFPPX-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN COC(=O)Cc1cc(N)c(N)c(F)c1 575637790 352869582 /nfs/dbraw/zinc/86/95/82/352869582.db2.gz KSUBOLWMHLCCKO-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN COC(=O)Cc1c(N)ccc(N)c1O 575638203 352869589 /nfs/dbraw/zinc/86/95/89/352869589.db2.gz PYAWCMGSGOJYBV-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1ccc(N)c(C)c1N 575637739 352869597 /nfs/dbraw/zinc/86/95/97/352869597.db2.gz JTDCFYGLQOJAPT-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1ccc(N)c(N)c1C 575638010 352869601 /nfs/dbraw/zinc/86/96/01/352869601.db2.gz MEQPWRQODZETHX-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)c1ccc(N)c(N)c1F 575638541 352869608 /nfs/dbraw/zinc/86/96/08/352869608.db2.gz VAIHUMAKUXIFOV-UHFFFAOYSA-N 0 0 184.170 0.777 10 0 ACAERN COC(=O)Cc1c(C)ccc(N)c1O 575639761 352869619 /nfs/dbraw/zinc/86/96/19/352869619.db2.gz KXDMPNHPGOEWLS-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(N)c(C)c(N)c1 575639001 352869624 /nfs/dbraw/zinc/86/96/24/352869624.db2.gz YXAXYUNRQHDMAB-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1cc(N)c(N)c(O)c1 575639052 352869628 /nfs/dbraw/zinc/86/96/28/352869628.db2.gz ZGTHFLCNWOOFLA-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1cc(O)cc(N)c1N 575638370 352869634 /nfs/dbraw/zinc/86/96/34/352869634.db2.gz SHRBWEKMADHRKE-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1cc(C)cc(N)c1N 575638523 352869656 /nfs/dbraw/zinc/86/96/56/352869656.db2.gz UVFPLOKJZBCGER-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)Cc1c(O)ccc(N)c1C 575639627 352869662 /nfs/dbraw/zinc/86/96/62/352869662.db2.gz JRZQVAAIUMUCLZ-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(C)c(N)c(O)c1 575639708 352869665 /nfs/dbraw/zinc/86/96/65/352869665.db2.gz KIYFISUZUNYHTI-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1c(O)ccc(N)c1N 575638987 352869670 /nfs/dbraw/zinc/86/96/70/352869670.db2.gz YPCJKFFSCNBAQF-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)Cc1cc(N)cc(O)c1N 575637573 352869677 /nfs/dbraw/zinc/86/96/77/352869677.db2.gz FUTGOIJPVKBNNT-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1cc(N)cc(O)c1C 575638653 352869713 /nfs/dbraw/zinc/86/97/13/352869713.db2.gz FDCZEJAFDONGRX-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1c(N)ccc(C)c1O 575639344 352869724 /nfs/dbraw/zinc/86/97/24/352869724.db2.gz HUZXXKCUVBGMOK-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1c(F)ccc(N)c1N 575638955 352869729 /nfs/dbraw/zinc/86/97/29/352869729.db2.gz YCNQCRFPWPOENO-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN COC(=O)c1cc(N)c(O)cc1N 575638569 352869734 /nfs/dbraw/zinc/86/97/34/352869734.db2.gz VERDVZJNZFXTNR-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)c1cc(F)c(N)cc1N 575638179 352869747 /nfs/dbraw/zinc/86/97/47/352869747.db2.gz POPXPZVARIWCBD-UHFFFAOYSA-N 0 0 184.170 0.777 10 0 ACAERN COC(=O)Cc1cc(N)c(N)cc1O 575638959 352869815 /nfs/dbraw/zinc/86/98/15/352869815.db2.gz YEAOTYBFYSHSOA-UHFFFAOYSA-N 0 0 196.206 0.272 10 0 ACAERN COC(=O)Cc1cc(N)c(F)cc1N 575637758 352869761 /nfs/dbraw/zinc/86/97/61/352869761.db2.gz KEONCYZDECYJQM-UHFFFAOYSA-N 0 0 198.197 0.706 10 0 ACAERN COC(=O)c1cc(N)c(C)cc1N 575637634 352869769 /nfs/dbraw/zinc/86/97/69/352869769.db2.gz GMWOBQFGLQFHKD-UHFFFAOYSA-N 0 0 180.207 0.946 10 0 ACAERN COC(=O)c1cc(N)cc(O)c1N 575638333 352869783 /nfs/dbraw/zinc/86/97/83/352869783.db2.gz RZSASAUVIVBUSP-UHFFFAOYSA-N 0 0 182.179 0.343 10 0 ACAERN COC(=O)c1ccc(N)c(F)c1N 575638391 352869825 /nfs/dbraw/zinc/86/98/25/352869825.db2.gz SLDWIGHGPABRQF-UHFFFAOYSA-N 0 0 184.170 0.777 10 0 ACAERN COC(=O)Cc1c(N)ccc(N)c1C 575637584 352869829 /nfs/dbraw/zinc/86/98/29/352869829.db2.gz GFBLHJFIJOPHSE-UHFFFAOYSA-N 0 0 194.234 0.875 10 0 ACAERN COC(=O)c1ccc(N)c(O)c1OC 575640616 352870095 /nfs/dbraw/zinc/87/00/95/352870095.db2.gz TVVHIUBTMGNWKO-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1ccc(O)c(N)c1C 575641356 352870097 /nfs/dbraw/zinc/87/00/97/352870097.db2.gz RFXVJXDPSAIIRE-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1c(C)cc(N)cc1O 575640298 352870099 /nfs/dbraw/zinc/87/00/99/352870099.db2.gz LQBLILWPLWVSIP-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1c(OC)ccc(N)c1O 575640808 352870105 /nfs/dbraw/zinc/87/01/05/352870105.db2.gz XHXHDJOVOOCGLR-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1cc(C)c(O)c(N)c1 575641537 352870107 /nfs/dbraw/zinc/87/01/07/352870107.db2.gz VVKMVPMTUAUHJN-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(N)cc(C)c1O 575641938 352870118 /nfs/dbraw/zinc/87/01/18/352870118.db2.gz YGISHQYMHAXWAC-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(O)cc(OC)c1N 575640542 352870134 /nfs/dbraw/zinc/87/01/34/352870134.db2.gz QUTIJUGGVDDQFA-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1c(OC)ccc(O)c1N 575640811 352870146 /nfs/dbraw/zinc/87/01/46/352870146.db2.gz XLOGDPFAHSOFFP-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1cc(O)cc(C)c1N 575640733 352870148 /nfs/dbraw/zinc/87/01/48/352870148.db2.gz OUJFUTJKOBPGBD-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1c(C)cc(O)cc1N 575641574 352870151 /nfs/dbraw/zinc/87/01/51/352870151.db2.gz WHHXKZXMXSZVAW-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1ccc(C)c(O)c1N 575641898 352870158 /nfs/dbraw/zinc/87/01/58/352870158.db2.gz XIASKRUIQLMFGZ-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(N)cc(O)c1OC 575640646 352870163 /nfs/dbraw/zinc/87/01/63/352870163.db2.gz UFHALGLLMJETFG-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1cc(O)cc(N)c1OC 575640840 352870165 /nfs/dbraw/zinc/87/01/65/352870165.db2.gz YIWKGGZFWOVNKE-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1ccc(O)c(OC)c1N 575640328 352870204 /nfs/dbraw/zinc/87/02/04/352870204.db2.gz MZLQKDJVVFMHIZ-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1c(N)cc(O)cc1OC 575639961 352870238 /nfs/dbraw/zinc/87/02/38/352870238.db2.gz LYLIMCCYFAMMNE-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1c(N)ccc(O)c1OC 575640387 352870246 /nfs/dbraw/zinc/87/02/46/352870246.db2.gz NRVVMMXPOBABKV-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1cc(N)c(O)cc1OC 575640883 352870268 /nfs/dbraw/zinc/87/02/68/352870268.db2.gz YTGPXBJQSYFWHH-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1c(O)ccc(C)c1N 575640769 352870305 /nfs/dbraw/zinc/87/03/05/352870305.db2.gz PJUBKORUZCMMDP-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1c(O)ccc(N)c1OC 575640533 352870309 /nfs/dbraw/zinc/87/03/09/352870309.db2.gz QDBJSIQRQKTQDF-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)c1c(N)cc(OC)cc1O 575640920 352870314 /nfs/dbraw/zinc/87/03/14/352870314.db2.gz ZRLRNIYUZHYOOS-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1c(C)ccc(O)c1N 575641477 352870341 /nfs/dbraw/zinc/87/03/41/352870341.db2.gz VIFGGAMBLNFGLW-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(N)c(C)c(O)c1 575640260 352870367 /nfs/dbraw/zinc/87/03/67/352870367.db2.gz LLSDMQJAMJYLOZ-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(C)c(O)cc1N 575641842 352870376 /nfs/dbraw/zinc/87/03/76/352870376.db2.gz WMCBCHPSOGRDRS-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)Cc1cc(O)cc(N)c1C 575641486 352870384 /nfs/dbraw/zinc/87/03/84/352870384.db2.gz VKRGAIXXGQSUBK-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN COC(=O)c1cc(N)c(OC)c(O)c1 575640469 352870389 /nfs/dbraw/zinc/87/03/89/352870389.db2.gz OXXZPRXXUVOBLJ-UHFFFAOYSA-N 0 0 197.190 0.770 10 0 ACAERN COC(=O)Cc1cc(N)c(O)cc1C 575640222 352870399 /nfs/dbraw/zinc/87/03/99/352870399.db2.gz LDILNUMTMUIBOV-UHFFFAOYSA-N 0 0 195.218 0.998 10 0 ACAERN CCc1cc(O)c(C#N)c(C(N)=O)c1 575644108 352872007 /nfs/dbraw/zinc/87/20/07/352872007.db2.gz CRLDSNBUMJPTDN-UHFFFAOYSA-N 0 0 190.202 0.925 10 0 ACAERN CCc1cc(O)cc(C#N)c1C(N)=O 575644229 352872199 /nfs/dbraw/zinc/87/21/99/352872199.db2.gz DGXFEKGLWZVWAC-UHFFFAOYSA-N 0 0 190.202 0.925 10 0 ACAERN CCc1c(C#N)ccc(C(N)=O)c1O 575644297 352872259 /nfs/dbraw/zinc/87/22/59/352872259.db2.gz DSGNRCWKPZRODF-UHFFFAOYSA-N 0 0 190.202 0.925 10 0 ACAERN CCc1cc(C#N)c(O)cc1C(N)=O 575643862 352872362 /nfs/dbraw/zinc/87/23/62/352872362.db2.gz BKXLAYXINXBMLD-UHFFFAOYSA-N 0 0 190.202 0.925 10 0 ACAERN CCc1cc(C(N)=O)cc(O)c1C#N 575644402 352872459 /nfs/dbraw/zinc/87/24/59/352872459.db2.gz FGFSBLOABSOOFK-UHFFFAOYSA-N 0 0 190.202 0.925 10 0 ACAERN COc1c(C#N)cc(F)cc1C(N)=O 575644912 352872883 /nfs/dbraw/zinc/87/28/83/352872883.db2.gz COPHXLRMZQLTFN-UHFFFAOYSA-N 0 0 194.165 0.805 10 0 ACAERN COc1cc(F)cc(C(N)=O)c1C#N 575644603 352873120 /nfs/dbraw/zinc/87/31/20/352873120.db2.gz BIVUYPLHOFHBBM-UHFFFAOYSA-N 0 0 194.165 0.805 10 0 ACAERN COc1cc(F)c(C#N)c(C(N)=O)c1 575644664 352873224 /nfs/dbraw/zinc/87/32/24/352873224.db2.gz BVAMZDBNQJMDGH-UHFFFAOYSA-N 0 0 194.165 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352906021 /nfs/dbraw/zinc/90/60/21/352906021.db2.gz IESVHVCZQRPDFM-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1c(O)cc(N)cc1F 575730953 352905771 /nfs/dbraw/zinc/90/57/71/352905771.db2.gz PNKDHQOHAOGDOB-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(F)c(O)cc1N 575730930 352905730 /nfs/dbraw/zinc/90/57/30/352905730.db2.gz NYZLNSMQDGWWMW-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(O)c(F)cc1N 575731011 352905746 /nfs/dbraw/zinc/90/57/46/352905746.db2.gz YWEKVCPQLMWPHZ-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(N)cc(F)cc1O 575731001 352905800 /nfs/dbraw/zinc/90/58/00/352905800.db2.gz VVYUUJMIRIHNMI-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(N)ccc(F)c1O 575730817 352905809 /nfs/dbraw/zinc/90/58/09/352905809.db2.gz IDBPRNBPYUTVCJ-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(O)ccc(F)c1N 575730984 352905816 /nfs/dbraw/zinc/90/58/16/352905816.db2.gz UERKBNLSGLTACU-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(F)cc(N)c1O 575730793 352905821 /nfs/dbraw/zinc/90/58/21/352905821.db2.gz FXRDNBBUCCAKOM-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)c1ccc(O)c(F)c1N 575730932 352905828 /nfs/dbraw/zinc/90/58/28/352905828.db2.gz OBECWIHTDZAUSH-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1cc(O)c(N)c(F)c1 575730937 352905836 /nfs/dbraw/zinc/90/58/36/352905836.db2.gz OUJXUVRUDNKMFY-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(N)c(O)c(F)c1 575730802 352905841 /nfs/dbraw/zinc/90/58/41/352905841.db2.gz GFVHLQSCLSWLSN-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)c1cc(O)cc(F)c1N 575730757 352905853 /nfs/dbraw/zinc/90/58/53/352905853.db2.gz DFMHXXKYPNDBHW-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)c1ccc(N)c(F)c1O 575730728 352905856 /nfs/dbraw/zinc/90/58/56/352905856.db2.gz BARRZOUKBRYBSU-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1cc(O)cc(N)c1F 575730998 352905860 /nfs/dbraw/zinc/90/58/60/352905860.db2.gz VAOAGYDFZYVWCU-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1ccc(O)c(F)c1N 575731008 352905866 /nfs/dbraw/zinc/90/58/66/352905866.db2.gz YCPNMDATIMEHDI-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(N)ccc(O)c1F 575730738 352905874 /nfs/dbraw/zinc/90/58/74/352905874.db2.gz CDOFCQHGNONWAK-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)c1c(N)cc(O)cc1F 575730801 352905878 /nfs/dbraw/zinc/90/58/78/352905878.db2.gz GFMGARBMGUIFJG-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1cc(F)cc(O)c1N 575731016 352905884 /nfs/dbraw/zinc/90/58/84/352905884.db2.gz ZVYKTUQIKJBWMO-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(N)cc(O)c1F 575730958 352905888 /nfs/dbraw/zinc/90/58/88/352905888.db2.gz PXBIUYHPAZEAKZ-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(O)ccc(N)c1F 575730938 352905892 /nfs/dbraw/zinc/90/58/92/352905892.db2.gz PBUWLAMFUIWTHW-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(F)ccc(O)c1N 575730981 352905902 /nfs/dbraw/zinc/90/59/02/352905902.db2.gz SYNKNSQIJINANT-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)c1cc(O)c(N)cc1F 575730969 352905904 /nfs/dbraw/zinc/90/59/04/352905904.db2.gz RIMFBLUHPCMPNV-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1ccc(N)c(F)c1O 575730715 352905909 /nfs/dbraw/zinc/90/59/09/352905909.db2.gz ADVIHLFTJBWLHH-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1ccc(F)c(N)c1O 575730824 352905915 /nfs/dbraw/zinc/90/59/15/352905915.db2.gz IGFWOEZXYSMOHF-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(N)cc(F)c1O 575730963 352905931 /nfs/dbraw/zinc/90/59/31/352905931.db2.gz QXEUXXXGUKCAGK-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(F)c(N)cc1O 575730974 352905941 /nfs/dbraw/zinc/90/59/41/352905941.db2.gz RXFXDNPKKFLMES-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)c1c(N)cc(F)cc1O 575730883 352905944 /nfs/dbraw/zinc/90/59/44/352905944.db2.gz LGEZGSUOJIGQRY-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1cc(N)c(F)cc1O 575730917 352905949 /nfs/dbraw/zinc/90/59/49/352905949.db2.gz NJSSIUCGBQJMHJ-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(N)cc(O)cc1F 575730794 352905951 /nfs/dbraw/zinc/90/59/51/352905951.db2.gz GCFDAXIJBFOCEH-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1c(F)ccc(N)c1O 575730988 352905958 /nfs/dbraw/zinc/90/59/58/352905958.db2.gz UWIIAYLRGHDORP-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(O)c(N)cc1F 575730869 352905961 /nfs/dbraw/zinc/90/59/61/352905961.db2.gz JUIKEWRNVMGPJQ-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1cc(O)cc(F)c1N 575730733 352905973 /nfs/dbraw/zinc/90/59/73/352905973.db2.gz BPIMRPWZYYLCTR-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)Cc1ccc(O)c(N)c1F 575730827 352905983 /nfs/dbraw/zinc/90/59/83/352905983.db2.gz IPRCGMFEBSOVIM-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)c1c(O)ccc(F)c1N 575730812 352905991 /nfs/dbraw/zinc/90/59/91/352905991.db2.gz HGWYPIMXEWMKGI-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)c1ccc(N)c(O)c1F 575730857 352905994 /nfs/dbraw/zinc/90/59/94/352905994.db2.gz JPJLXXLUYRWQKF-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1cc(N)c(F)c(O)c1 575730846 352906011 /nfs/dbraw/zinc/90/60/11/352906011.db2.gz JKMIAHVPILHLBL-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN COC(=O)c1c(O)cc(N)cc1F 575730910 352906017 /nfs/dbraw/zinc/90/60/17/352906017.db2.gz MWAANFWHHMMHMZ-UHFFFAOYSA-N 0 0 185.154 0.900 10 0 ACAERN COC(=O)Cc1ccc(F)c(O)c1N 575730855 352906019 /nfs/dbraw/zinc/90/60/19/352906019.db2.gz JNPKZQDKNCMOGA-UHFFFAOYSA-N 0 0 199.181 0.829 10 0 ACAERN CC(C)(O)[C@@H]1OC1(C)C 584621546 352907162 /nfs/dbraw/zinc/90/71/62/352907162.db2.gz WGCFOFRTAREJNT-YFKPBYRVSA-N 0 0 130.187 0.935 10 0 ACAERN CC(C)(O)[C@H]1OC1(C)C 584621540 352907179 /nfs/dbraw/zinc/90/71/79/352907179.db2.gz WGCFOFRTAREJNT-RXMQYKEDSA-N 0 0 130.187 0.935 10 0 ACAERN Cn1cc(-c2ncccn2)cn1 584621604 352907217 /nfs/dbraw/zinc/90/72/17/352907217.db2.gz ZLZPCDHVSMFGOH-UHFFFAOYSA-N 0 0 160.180 0.877 10 0 ACAERN C[C@@H]1OC(=O)C[C@H]1[C@@]1(C)C=CC(=O)O1 584622700 352907602 /nfs/dbraw/zinc/90/76/02/352907602.db2.gz WSOHQHMMDVGALV-NYNCVSEMSA-N 0 0 196.202 0.810 10 0 ACAERN COC(=O)C1=C[C@@H](C(F)(F)F)NN1 584658659 352909772 /nfs/dbraw/zinc/90/97/72/352909772.db2.gz FQTBMMMVWPZIQK-BYPYZUCNSA-N 0 0 196.128 0.440 10 0 ACAERN Cc1cc(OCCF)cnc1C(N)=O 584637094 352908557 /nfs/dbraw/zinc/90/85/57/352908557.db2.gz VZFIXWLRXOHBSP-UHFFFAOYSA-N 0 0 198.197 0.837 10 0 ACAERN COCOC(C)(C)C(=O)N(C)OC 584646913 352909340 /nfs/dbraw/zinc/90/93/40/352909340.db2.gz FJVXNKPMDATWHU-UHFFFAOYSA-N 0 0 191.227 0.405 10 0 ACAERN O=[N+]1NN2CCC[C@@H]2[C@@H]2CCCN21 584658827 352909733 /nfs/dbraw/zinc/90/97/33/352909733.db2.gz AUTKPWLHLMYMIA-SFYZADRCSA-N 0 0 183.235 0.042 10 0 ACAERN COC(=O)c1cc(=O)[nH]n1C(C)C 584658947 352909761 /nfs/dbraw/zinc/90/97/61/352909761.db2.gz PNEXKRDNVBJSRR-UHFFFAOYSA-N 0 0 184.195 0.956 10 0 ACAERN O=[N+]1NN2CCC[C@@H]2[C@H]2CCCN21 584658824 352909791 /nfs/dbraw/zinc/90/97/91/352909791.db2.gz AUTKPWLHLMYMIA-HTQZYQBOSA-N 0 0 183.235 0.042 10 0 ACAERN COC(=O)C1=C[C@H](C(F)(F)F)NN1 584658660 352909799 /nfs/dbraw/zinc/90/97/99/352909799.db2.gz FQTBMMMVWPZIQK-SCSAIBSYSA-N 0 0 196.128 0.440 10 0 ACAERN CN1C(=O)[C@H]2[C@@H]3C[C@@H]3[C@H]21 584658775 352909804 /nfs/dbraw/zinc/90/98/04/352909804.db2.gz PIEWRYDONVTLAL-DPYQTVNSSA-N 0 0 123.155 0.093 10 0 ACAERN CC(C)N1C(=O)[C@H]2[C@@H]3C[C@@H]3[C@H]21 584658974 352909813 /nfs/dbraw/zinc/90/98/13/352909813.db2.gz UCZWQKQIOQTHFP-VGRMVHKJSA-N 0 0 151.209 0.872 10 0 ACAERN O=[N+]1NN2CCC[C@H]2[C@@H]2CCCN21 584658828 352909835 /nfs/dbraw/zinc/90/98/35/352909835.db2.gz AUTKPWLHLMYMIA-YUMQZZPRSA-N 0 0 183.235 0.042 10 0 ACAERN O=[N+]1NN2CCC[C@H]2[C@H]2CCCN21 584658826 352909841 /nfs/dbraw/zinc/90/98/41/352909841.db2.gz AUTKPWLHLMYMIA-JGVFFNPUSA-N 0 0 183.235 0.042 10 0 ACAERN CSCC(=O)NC1(CCO)CC1 590396826 352913379 /nfs/dbraw/zinc/91/33/79/352913379.db2.gz GDOLPQQJGRBXES-UHFFFAOYSA-N 0 0 189.280 0.381 10 0 ACAERN CSCC(=O)Nc1ncn(C)n1 590396840 352913482 /nfs/dbraw/zinc/91/34/82/352913482.db2.gz XRZVNSBOVKVVRL-UHFFFAOYSA-N 0 0 186.240 0.117 10 0 ACAERN CCOC1CN(C(=O)CSC)C1 590531692 352913931 /nfs/dbraw/zinc/91/39/31/352913931.db2.gz HHYCKRDPMQTVPI-UHFFFAOYSA-N 0 0 189.280 0.597 10 0 ACAERN COC[C@@H]1CCN1C(=O)CSC 590496798 352914247 /nfs/dbraw/zinc/91/42/47/352914247.db2.gz MDRWZBKPEYQEBM-ZETCQYMHSA-N 0 0 189.280 0.597 10 0 ACAERN COC[C@H]1CCN1C(=O)CSC 590496791 352914426 /nfs/dbraw/zinc/91/44/26/352914426.db2.gz MDRWZBKPEYQEBM-SSDOTTSWSA-N 0 0 189.280 0.597 10 0 ACAERN CN(C#N)C(=O)[C@@]1(C)CC1(F)F 591514118 352916579 /nfs/dbraw/zinc/91/65/79/352916579.db2.gz KFTDEQFBERTHNN-ZCFIWIBFSA-N 0 0 174.150 0.971 10 0 ACAERN CN(C#N)C(=O)[C@@H]1CC12CC2 591514132 352916636 /nfs/dbraw/zinc/91/66/36/352916636.db2.gz OBPGGVOATGERFI-LURJTMIESA-N 0 0 150.181 0.726 10 0 ACAERN CN(C#N)C(=O)[C@H]1CC12CC2 591514137 352916652 /nfs/dbraw/zinc/91/66/52/352916652.db2.gz OBPGGVOATGERFI-ZCFIWIBFSA-N 0 0 150.181 0.726 10 0 ACAERN NC(=O)NC[C@@H](O)Cc1ccccc1 591537852 352916657 /nfs/dbraw/zinc/91/66/57/352916657.db2.gz CAUAMXRDZDNRCC-VIFPVBQESA-N 0 0 194.234 0.258 10 0 ACAERN CN(C#N)C(=O)[C@]1(C)CC1(F)F 591514115 352916853 /nfs/dbraw/zinc/91/68/53/352916853.db2.gz KFTDEQFBERTHNN-LURJTMIESA-N 0 0 174.150 0.971 10 0 ACAERN OCCSCc1cn(C2CC2)nn1 594649897 352919980 /nfs/dbraw/zinc/91/99/80/352919980.db2.gz QIEIVRZPJGHLSQ-UHFFFAOYSA-N 0 0 199.279 0.839 10 0 ACAERN COC(=O)CN1C[C@@H]2COC[C@]2(C)C1 595757591 352921493 /nfs/dbraw/zinc/92/14/93/352921493.db2.gz KTTJKIJDMOWGRJ-SCZZXKLOSA-N 0 0 199.250 0.128 10 0 ACAERN COC(=O)CN1C[C@H]2COC[C@]2(C)C1 595757593 352921563 /nfs/dbraw/zinc/92/15/63/352921563.db2.gz KTTJKIJDMOWGRJ-WPRPVWTQSA-N 0 0 199.250 0.128 10 0 ACAERN COC(=O)CN1C[C@@H]2COC[C@@]2(C)C1 595757589 352921643 /nfs/dbraw/zinc/92/16/43/352921643.db2.gz KTTJKIJDMOWGRJ-PSASIEDQSA-N 0 0 199.250 0.128 10 0 ACAERN COC(=O)CN1C[C@H]2COC[C@@]2(C)C1 595757592 352921659 /nfs/dbraw/zinc/92/16/59/352921659.db2.gz KTTJKIJDMOWGRJ-WCBMZHEXSA-N 0 0 199.250 0.128 10 0 ACAERN COC(=O)CN(C)CC1=CCCOC1 611255189 352929131 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/nfs/dbraw/zinc/68/51/22/371685122.db2.gz FICAXONNIJXFPY-UHFFFAOYSA-N 0 0 181.243 0.974 10 0 ACAERN COC(C[C@H](OC)N(C)C)OC 196222966 371693278 /nfs/dbraw/zinc/69/32/78/371693278.db2.gz ACKMLFWLHKIPGI-ZETCQYMHSA-N 0 0 177.244 0.530 10 0 ACAERN [NH3+][C@H]1CCCCc2o[n-]c(=O)c21 196211695 371693294 /nfs/dbraw/zinc/69/32/94/371693294.db2.gz SMFAFWLXWPBZCZ-YFKPBYRVSA-N 0 0 168.196 0.694 10 0 ACAERN CCOC(=O)C[C@H]1C=CC[C@@H]1O 196213629 371693331 /nfs/dbraw/zinc/69/33/31/371693331.db2.gz SWJCBSVFGOLYPT-SFYZADRCSA-N 0 0 170.208 0.877 10 0 ACAERN [NH3+][C@@H]1CCCCc2o[n-]c(=O)c21 196211701 371693466 /nfs/dbraw/zinc/69/34/66/371693466.db2.gz SMFAFWLXWPBZCZ-RXMQYKEDSA-N 0 0 168.196 0.694 10 0 ACAERN COC(C[C@@H](OC)N(C)C)OC 196222956 371693473 /nfs/dbraw/zinc/69/34/73/371693473.db2.gz ACKMLFWLHKIPGI-SSDOTTSWSA-N 0 0 177.244 0.530 10 0 ACAERN CCOC(=O)C/C=C/C(=O)OC 196214826 371693490 /nfs/dbraw/zinc/69/34/90/371693490.db2.gz GXAFCCDGFFYTOP-SNAWJCMRSA-N 0 0 172.180 0.669 10 0 ACAERN CC(C)CN1C(=O)C(=O)N(C)C1=O 196217616 371693508 /nfs/dbraw/zinc/69/35/08/371693508.db2.gz BGUOPWSRJNTWCU-UHFFFAOYSA-N 0 0 184.195 0.063 10 0 ACAERN CCOC(=O)C[C@@H]1C=CC[C@@H]1O 196213619 371693546 /nfs/dbraw/zinc/69/35/46/371693546.db2.gz SWJCBSVFGOLYPT-YUMQZZPRSA-N 0 0 170.208 0.877 10 0 ACAERN CCOC(=O)C[C@H]1C=CC[C@H]1O 196213641 371693587 /nfs/dbraw/zinc/69/35/87/371693587.db2.gz SWJCBSVFGOLYPT-HTQZYQBOSA-N 0 0 170.208 0.877 10 0 ACAERN CCC(=O)CC(=O)N(C)C 196364680 371694476 /nfs/dbraw/zinc/69/44/76/371694476.db2.gz ASSYHWUVYSFJHR-UHFFFAOYSA-N 0 0 143.186 0.444 10 0 ACAERN COC(=O)[C@@](N)(CO)c1ccccc1 196575094 371695834 /nfs/dbraw/zinc/69/58/34/371695834.db2.gz IPAISGNIRZHDJF-SNVBAGLBSA-N 0 0 195.218 0.006 10 0 ACAERN COC(=O)[C@](C)(O)[C@H](O)C(C)(C)C 196573860 371695823 /nfs/dbraw/zinc/69/58/23/371695823.db2.gz GUFWEVTZOWUQCK-HZGVNTEJSA-N 0 0 190.239 0.317 10 0 ACAERN COC(=O)[C@](N)(CO)c1ccccc1 196575100 371695893 /nfs/dbraw/zinc/69/58/93/371695893.db2.gz IPAISGNIRZHDJF-JTQLQIEISA-N 0 0 195.218 0.006 10 0 ACAERN CC(=O)C1=C(O)C(=C(C)O)CC1 198712036 371698082 /nfs/dbraw/zinc/69/80/82/371698082.db2.gz ZLASDIPTJBGRBZ-HTQZYQBOSA-N 0 0 168.192 0.760 10 0 ACAERN CC(=O)[C@H](O)[C@@H](O)c1ccc(F)cc1 198588529 371698260 /nfs/dbraw/zinc/69/82/60/371698260.db2.gz PJVRIYDABLEHCT-UWVGGRQHSA-N 0 0 198.193 0.809 10 0 ACAERN CC(=O)[C@H](O)[C@@H](O)c1cccs1 198588552 371698281 /nfs/dbraw/zinc/69/82/81/371698281.db2.gz IGRSBLNSJJCYEW-YUMQZZPRSA-N 0 0 186.232 0.731 10 0 ACAERN CC[C@H](C)N1C(=O)CC[C@@H]1O 198532024 371698366 /nfs/dbraw/zinc/69/83/66/371698366.db2.gz GSIGYOIQYNTJPN-BQBZGAKWSA-N 0 0 157.213 0.726 10 0 ACAERN CC(=O)C1=C(O)[C@H](C(C)=O)CC1 198712016 371698526 /nfs/dbraw/zinc/69/85/26/371698526.db2.gz ZLASDIPTJBGRBZ-OCAPTIKFSA-N 0 0 168.192 0.760 10 0 ACAERN c1ccc(Cn2cnnc2)nc1 198695184 371698533 /nfs/dbraw/zinc/69/85/33/371698533.db2.gz AIHKMOZFQAYSFA-UHFFFAOYSA-N 0 0 160.180 0.721 10 0 ACAERN CC(=O)N(C)c1cc(C)nn1C 199379051 371699146 /nfs/dbraw/zinc/69/91/46/371699146.db2.gz BEYAEAGGHODZEG-UHFFFAOYSA-N 0 0 167.212 0.711 10 0 ACAERN CCCC1NN1 199219865 371699211 /nfs/dbraw/zinc/69/92/11/371699211.db2.gz WANSMQKYLCOJCW-UHFFFAOYSA-N 0 0 86.138 0.220 10 0 ACAERN COC(=O)[C@@H]1C[C@H]1C(=O)NC(C)(C)C 200363640 371701135 /nfs/dbraw/zinc/70/11/35/371701135.db2.gz DLOJYFFXKVNEOP-RNFRBKRXSA-N 0 0 199.250 0.710 10 0 ACAERN C[C@@H]1OC[C@@H](O)O[C@H]1C 200622287 371701921 /nfs/dbraw/zinc/70/19/21/371701921.db2.gz ISDVQPLEKUDGIV-ZLUOBGJFSA-N 0 0 132.159 0.129 10 0 ACAERN CCN(C)Cc1csnn1 203091827 371704073 /nfs/dbraw/zinc/70/40/73/371704073.db2.gz CWMJSLLHRXTZBG-UHFFFAOYSA-N 0 0 157.242 0.990 10 0 ACAERN CC[C@@H]1C[C@@H](CO)N(C)C1=O 203101666 371704128 /nfs/dbraw/zinc/70/41/28/371704128.db2.gz OUTKPAPCKHCZQK-RQJHMYQMSA-N 0 0 157.213 0.236 10 0 ACAERN CNC(=O)CSCCCOC 203145010 371704132 /nfs/dbraw/zinc/70/41/32/371704132.db2.gz GLPSLRIMNJJKIA-UHFFFAOYSA-N 0 0 177.269 0.502 10 0 ACAERN O=C(N[C@H]1CCNC1=O)C1CCCC1 203713548 371704928 /nfs/dbraw/zinc/70/49/28/371704928.db2.gz PWCNIQDZNMDYEY-QMMMGPOBSA-N 0 0 196.250 0.181 10 0 ACAERN O=C(N[C@@H]1CCNC1=O)C1CCCC1 203713533 371705033 /nfs/dbraw/zinc/70/50/33/371705033.db2.gz PWCNIQDZNMDYEY-MRVPVSSYSA-N 0 0 196.250 0.181 10 0 ACAERN Cn1ccnc1N1CCCC1=O 205040849 371705756 /nfs/dbraw/zinc/70/57/56/371705756.db2.gz WEKFSLYWTQMGBA-UHFFFAOYSA-N 0 0 165.196 0.547 10 0 ACAERN CCc1cc(NC(=O)NC)no1 205443140 371706570 /nfs/dbraw/zinc/70/65/70/371706570.db2.gz GZHRRXCRBVAAEZ-UHFFFAOYSA-N 0 0 169.184 0.988 10 0 ACAERN Cc1cc(C)n(C(=O)C[NH3+])n1 211667567 371708352 /nfs/dbraw/zinc/70/83/52/371708352.db2.gz SMADHBXARYOCNI-UHFFFAOYSA-N 0 0 153.185 0.099 10 0 ACAERN CNC(=O)N1CCC[C@H](OC)C1 219611952 371715117 /nfs/dbraw/zinc/71/51/17/371715117.db2.gz AWADCDPQWVZSJN-ZETCQYMHSA-N 0 0 172.228 0.437 10 0 ACAERN CNC(=O)N1CCC[C@@H](OC)C1 219611881 371715182 /nfs/dbraw/zinc/71/51/82/371715182.db2.gz AWADCDPQWVZSJN-SSDOTTSWSA-N 0 0 172.228 0.437 10 0 ACAERN CN1C(=O)C(C)(C)N(O)C1(C)C 222934986 371717970 /nfs/dbraw/zinc/71/79/70/371717970.db2.gz CVXKACIXTAIKBF-UHFFFAOYSA-N 0 0 172.228 0.664 10 0 ACAERN Cc1ncc(C)n2nc(CO)nc12 231405551 371722911 /nfs/dbraw/zinc/72/29/11/371722911.db2.gz MOAOZQHWEPEWKD-UHFFFAOYSA-N 0 0 178.195 0.233 10 0 ACAERN Cc1oc(C2CC2)nc1C(N)=O 231405507 371722927 /nfs/dbraw/zinc/72/29/27/371722927.db2.gz OCZOHOKFRWVVEN-UHFFFAOYSA-N 0 0 166.180 0.959 10 0 ACAERN Cc1c(-c2ccn(C)n2)noc1N 231907528 371723780 /nfs/dbraw/zinc/72/37/80/371723780.db2.gz VBPDVMCJSIPYAO-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1nnc(-c2ccn(C)n2)[nH]1 231908325 371723818 /nfs/dbraw/zinc/72/38/18/371723818.db2.gz OZTMKDBJOCCTAE-UHFFFAOYSA-N 0 0 163.184 0.514 10 0 ACAERN Cn1ccc(C2N=NC(=S)N2)n1 231908549 371723840 /nfs/dbraw/zinc/72/38/40/371723840.db2.gz OOSNWMLLXLOJOG-UHFFFAOYSA-N 0 0 181.224 0.494 10 0 ACAERN CCc1nnc(-c2ccn(C)n2)[nH]1 231908338 371723850 /nfs/dbraw/zinc/72/38/50/371723850.db2.gz KWMGUZYBOZZIQU-UHFFFAOYSA-N 0 0 177.211 0.768 10 0 ACAERN Cn1ccc(-c2nn(C)c(=S)[nH]2)n1 231908678 371723871 /nfs/dbraw/zinc/72/38/71/371723871.db2.gz OSWHJWUUSKVSNR-UHFFFAOYSA-N 0 0 195.251 0.504 10 0 ACAERN CC(C)[C@H](O)[C@@H](N)C(F)(F)F 238214973 371725675 /nfs/dbraw/zinc/72/56/75/371725675.db2.gz MURXETOSGABWGV-CRCLSJGQSA-N 0 0 171.162 0.893 10 0 ACAERN CC(C)[C@H](C)Nc1ncnc(N)n1 238222741 371725728 /nfs/dbraw/zinc/72/57/28/371725728.db2.gz QYSIATBPQZQUOP-LURJTMIESA-N 0 0 181.243 0.910 10 0 ACAERN CCC(=O)N[C@H](C)C(C)(C)O 238213623 371725817 /nfs/dbraw/zinc/72/58/17/371725817.db2.gz RSFBHAFZBQJBQZ-ZCFIWIBFSA-N 0 0 159.229 0.672 10 0 ACAERN CCC1(CC)CC(=O)NN1 238224183 371725914 /nfs/dbraw/zinc/72/59/14/371725914.db2.gz BZHPYHCPHIKJKW-UHFFFAOYSA-N 0 0 142.202 0.570 10 0 ACAERN CCNc1cc(=O)c(Cl)nn1C 238249747 371727074 /nfs/dbraw/zinc/72/70/74/371727074.db2.gz GHYYGDMVZJITJY-UHFFFAOYSA-N 0 0 187.630 0.866 10 0 ACAERN CNc1nc(C)ncc1C(=O)OC 238349248 371727640 /nfs/dbraw/zinc/72/76/40/371727640.db2.gz GBRNMQUTRDVNCZ-UHFFFAOYSA-N 0 0 181.195 0.613 10 0 ACAERN COc1c(CO)ccnc1F 238413865 371728216 /nfs/dbraw/zinc/72/82/16/371728216.db2.gz DRYVOSULSRLPSR-UHFFFAOYSA-N 0 0 157.144 0.722 10 0 ACAERN CSC1([C@@H]([NH3+])C(=O)[O-])CC1 238413019 371728199 /nfs/dbraw/zinc/72/81/99/371728199.db2.gz WAKXGBRQYMZPKM-BYPYZUCNSA-N 0 0 161.226 0.294 10 0 ACAERN CSC1=NO[C@](C)(CO)C1 238414652 371728322 /nfs/dbraw/zinc/72/83/22/371728322.db2.gz YANCGSDMAAIEDS-LURJTMIESA-N 0 0 161.226 0.834 10 0 ACAERN C[C@@H]1CSC[C@@]1([NH3+])C(=O)[O-] 238414646 371728378 /nfs/dbraw/zinc/72/83/78/371728378.db2.gz WXKDKDABVYVCOC-XINAWCOVSA-N 0 0 161.226 0.151 10 0 ACAERN CSC1([C@H]([NH3+])C(=O)[O-])CC1 238413046 371728393 /nfs/dbraw/zinc/72/83/93/371728393.db2.gz WAKXGBRQYMZPKM-SCSAIBSYSA-N 0 0 161.226 0.294 10 0 ACAERN CSC1=NO[C@@](C)(CO)C1 238414640 371728400 /nfs/dbraw/zinc/72/84/00/371728400.db2.gz YANCGSDMAAIEDS-ZCFIWIBFSA-N 0 0 161.226 0.834 10 0 ACAERN C[C@@H]1CSC[C@]1([NH3+])C(=O)[O-] 238414704 371728490 /nfs/dbraw/zinc/72/84/90/371728490.db2.gz WXKDKDABVYVCOC-INEUFUBQSA-N 0 0 161.226 0.151 10 0 ACAERN Cc1cc[nH+]c(N)c1CC(=O)[O-] 238470605 371729201 /nfs/dbraw/zinc/72/92/01/371729201.db2.gz YTRRVIVFAXGMSA-UHFFFAOYSA-N 0 0 166.180 0.599 10 0 ACAERN CNC(=S)NCc1cnccn1 243152333 371732718 /nfs/dbraw/zinc/73/27/18/371732718.db2.gz JOEUIUJUQVRWQM-UHFFFAOYSA-N 0 0 182.252 0.071 10 0 ACAERN COC(=O)N[C@H]1CC[C@H](O)CC1 243049902 371732786 /nfs/dbraw/zinc/73/27/86/371732786.db2.gz IEHFLEPPWSZXGC-LJGSYFOKSA-N 0 0 173.212 0.646 10 0 ACAERN CC[C@H](C)NC(=O)Nc1nc[nH]n1 243023817 371732792 /nfs/dbraw/zinc/73/27/92/371732792.db2.gz HYXPXRMNRSVCDN-YFKPBYRVSA-N 0 0 183.215 0.725 10 0 ACAERN CNC(=O)Nc1cccnn1 242878875 371732890 /nfs/dbraw/zinc/73/28/90/371732890.db2.gz GKOSZKQYBZXRNS-UHFFFAOYSA-N 0 0 152.157 0.228 10 0 ACAERN CC[C@@H](C)NC(=O)Nc1nc[nH]n1 243023816 371732957 /nfs/dbraw/zinc/73/29/57/371732957.db2.gz HYXPXRMNRSVCDN-RXMQYKEDSA-N 0 0 183.215 0.725 10 0 ACAERN COCCNC(=O)CCSC 242914014 371732980 /nfs/dbraw/zinc/73/29/80/371732980.db2.gz GUVRURRPTWEXPC-UHFFFAOYSA-N 0 0 177.269 0.502 10 0 ACAERN CC(C)CCN1C[C@H](O)CO1 306209951 371745812 /nfs/dbraw/zinc/74/58/12/371745812.db2.gz CQNZVHLRLKEGMZ-QMMMGPOBSA-N 0 0 159.229 0.641 10 0 ACAERN CCC(=O)c1cn(C)nn1 306209773 371745819 /nfs/dbraw/zinc/74/58/19/371745819.db2.gz IIXBGUHHASLCBH-UHFFFAOYSA-N 0 0 139.158 0.408 10 0 ACAERN CCN(C)C(=O)c1occc1N 306239825 371746854 /nfs/dbraw/zinc/74/68/54/371746854.db2.gz QJSRBHJRQXXGGR-UHFFFAOYSA-N 0 0 168.196 0.954 10 0 ACAERN CC(C)C(=O)N[C@@H]1C[C@H]1CO 306263754 371747793 /nfs/dbraw/zinc/74/77/93/371747793.db2.gz NOMXKGGHPRKXGZ-NKWVEPMBSA-N 0 0 157.213 0.139 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)N1CCCO1 306267054 371747801 /nfs/dbraw/zinc/74/78/01/371747801.db2.gz HJJPWBSPPJWUHH-SFYZADRCSA-N 0 0 184.239 0.989 10 0 ACAERN Cc1csc([C@H]2NC(=O)CN2C)n1 306288293 371749243 /nfs/dbraw/zinc/74/92/43/371749243.db2.gz MJHKKGNFCIFPJX-ZETCQYMHSA-N 0 0 197.263 0.512 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)c1cn[nH]n1 306340521 371751569 /nfs/dbraw/zinc/75/15/69/371751569.db2.gz 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575470539 375549398 /nfs/dbraw/zinc/54/93/98/375549398.db2.gz CSHREKVZCJLKKH-UHFFFAOYSA-N 0 0 149.157 0.050 10 0 ACAERN Cc1nocc1C(=O)N(C)[C@@H](C)CO 402513463 375525177 /nfs/dbraw/zinc/52/51/77/375525177.db2.gz TXAPRGFOBATBLB-LURJTMIESA-N 0 0 198.222 0.436 10 0 ACAERN Cc1nocc1C(=O)NCC[C@@H](C)O 402512439 375525209 /nfs/dbraw/zinc/52/52/09/375525209.db2.gz SLLGTAIHZOJUQU-ZCFIWIBFSA-N 0 0 198.222 0.484 10 0 ACAERN Cc1nocc1C(=O)NC1(CO)CC1 402492013 375525291 /nfs/dbraw/zinc/52/52/91/375525291.db2.gz BRCQBUYQJKHXMV-UHFFFAOYSA-N 0 0 196.206 0.238 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CC1(O)CCC1 646124572 375578005 /nfs/dbraw/zinc/57/80/05/375578005.db2.gz QXRGGGRPEHAHNB-QMMMGPOBSA-N 0 0 198.266 0.021 10 0 ACAERN Cc1nocc1CN(C)CCO 402548315 375526519 /nfs/dbraw/zinc/52/65/19/375526519.db2.gz DARUVQSNMQYKSO-UHFFFAOYSA-N 0 0 170.212 0.407 10 0 ACAERN O=C(NCCCO)[C@@H]1CC[C@@H]2C[C@@H]2C1 403571954 375529757 /nfs/dbraw/zinc/52/97/57/375529757.db2.gz XTHIWQFRZMCFKC-OPRDCNLKSA-N 0 0 197.278 0.921 10 0 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403535429 375529692 /nfs/dbraw/zinc/52/96/92/375529692.db2.gz PJOIEPLGFGPGHE-RGOKHQFPSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@H](CO)NC(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1 403535441 375529711 /nfs/dbraw/zinc/52/97/11/375529711.db2.gz PJOIEPLGFGPGHE-ZYUZMQFOSA-N 0 0 197.278 0.920 10 0 ACAERN CN(CCO)C(=O)[C@@H]1CC[C@H]2C[C@H]2C1 403576492 375529763 /nfs/dbraw/zinc/52/97/63/375529763.db2.gz YWZLVATZTSAWOR-AEJSXWLSSA-N 0 0 197.278 0.873 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1CC[C@H]2C[C@H]2C1 403535425 375529795 /nfs/dbraw/zinc/52/97/95/375529795.db2.gz PJOIEPLGFGPGHE-QEYWKRMJSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@@H](CO)NC(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1 403535433 375529889 /nfs/dbraw/zinc/52/98/89/375529889.db2.gz PJOIEPLGFGPGHE-SGIHWFKDSA-N 0 0 197.278 0.920 10 0 ACAERN COC(C)(C)C[N@H+](C)CC(C)=O 404317670 375532701 /nfs/dbraw/zinc/53/27/01/375532701.db2.gz HABGPFLAIOSEBV-UHFFFAOYSA-N 0 0 173.256 0.932 10 0 ACAERN Cc1cc(CN[C@H](C)C(N)=O)sn1 404439909 375533168 /nfs/dbraw/zinc/53/31/68/375533168.db2.gz GBQABAJVFVOLEH-ZCFIWIBFSA-N 0 0 199.279 0.415 10 0 ACAERN CN(C)C(=O)CNCc1ccns1 404465584 375533832 /nfs/dbraw/zinc/53/38/32/375533832.db2.gz SCVIMNUUONAUOC-UHFFFAOYSA-N 0 0 199.279 0.321 10 0 ACAERN CNC(=O)N(C)Cc1ccns1 404477477 375534267 /nfs/dbraw/zinc/53/42/67/375534267.db2.gz SSEIGXLAVPEOFB-UHFFFAOYSA-N 0 0 185.252 0.914 10 0 ACAERN C[C@@H](NCc1ccns1)C(N)=O 404485441 375534380 /nfs/dbraw/zinc/53/43/80/375534380.db2.gz AZBGLFKYDQNKRQ-RXMQYKEDSA-N 0 0 185.252 0.107 10 0 ACAERN CCNC(=O)CNCc1ccns1 404491430 375535034 /nfs/dbraw/zinc/53/50/34/375535034.db2.gz TYLUUQBUYOVARU-UHFFFAOYSA-N 0 0 199.279 0.369 10 0 ACAERN CN=[S@](C)(=O)c1nccn1C 521399732 375541862 /nfs/dbraw/zinc/54/18/62/375541862.db2.gz MSIBCGSIBGPUPM-LLVKDONJSA-N 0 0 173.241 0.507 10 0 ACAERN CN=[S@](C)(=O)c1ncccn1 521399728 375541493 /nfs/dbraw/zinc/54/14/93/375541493.db2.gz MMVYBHCGNYLUIX-LLVKDONJSA-N 0 0 171.225 0.563 10 0 ACAERN CN=[S@@](C)(=O)c1nccn1C 521399733 375541522 /nfs/dbraw/zinc/54/15/22/375541522.db2.gz MSIBCGSIBGPUPM-NSHDSACASA-N 0 0 173.241 0.507 10 0 ACAERN Clc1nc(Cl)c2c[nH]nc2n1 521839776 375544428 /nfs/dbraw/zinc/54/44/28/375544428.db2.gz MCZGBXBQQIEFPK-UHFFFAOYSA-N 0 0 187.997 0.836 10 0 ACAERN c1ccc(N2CCOCC2)nc1 575088838 375547055 /nfs/dbraw/zinc/54/70/55/375547055.db2.gz QJZMKCNTKUGJIH-UHFFFAOYSA-N 0 0 164.208 0.432 10 0 ACAERN COc1cnccn1 575088846 375547080 /nfs/dbraw/zinc/54/70/80/375547080.db2.gz RNPLTFLCXRGUKS-UHFFFAOYSA-N 0 0 110.116 0.218 10 0 in-vitro ACAERN O=c1ccnc(S[C@H]2CC[C@H]2O)[nH]1 575449684 375547757 /nfs/dbraw/zinc/54/77/57/375547757.db2.gz LDSRSOHNPRKJDO-RITPCOANSA-N 0 0 198.247 0.798 10 0 ACAERN O=c1ccnc(S[C@@H]2CC[C@H]2O)[nH]1 575449683 375547820 /nfs/dbraw/zinc/54/78/20/375547820.db2.gz LDSRSOHNPRKJDO-PHDIDXHHSA-N 0 0 198.247 0.798 10 0 ACAERN O=c1ccnc(S[C@H]2CC[C@@H]2O)[nH]1 575449685 375547959 /nfs/dbraw/zinc/54/79/59/375547959.db2.gz LDSRSOHNPRKJDO-WDSKDSINSA-N 0 0 198.247 0.798 10 0 ACAERN Cn1nnnc1-c1cccc(=S)[nH]1 575449702 375548000 /nfs/dbraw/zinc/54/80/00/375548000.db2.gz ODDBQJDGIREEJL-UHFFFAOYSA-N 0 0 193.235 0.561 10 0 ACAERN O=c1ccnc(S[C@@H]2CC[C@@H]2O)[nH]1 575449677 375548042 /nfs/dbraw/zinc/54/80/42/375548042.db2.gz LDSRSOHNPRKJDO-NTSWFWBYSA-N 0 0 198.247 0.798 10 0 ACAERN CN(C)Cc1nccc(F)n1 575594604 375551144 /nfs/dbraw/zinc/55/11/44/375551144.db2.gz LIKDIVSRPZTXHT-UHFFFAOYSA-N 0 0 155.176 0.677 10 0 ACAERN C[C@@H](C[NH+]1CCCC1)[P@@](=O)([O-])O 584613949 375553416 /nfs/dbraw/zinc/55/34/16/375553416.db2.gz PLAXEOCFMLWARZ-ZETCQYMHSA-N 0 0 193.183 0.648 10 0 ACAERN C[C@H](C[NH+]1CCCC1)[P@@](=O)([O-])O 584613946 375553540 /nfs/dbraw/zinc/55/35/40/375553540.db2.gz PLAXEOCFMLWARZ-SSDOTTSWSA-N 0 0 193.183 0.648 10 0 ACAERN C[S@](=N)(=O)CCCO 584621197 375554135 /nfs/dbraw/zinc/55/41/35/375554135.db2.gz NXYHWBZATUVGMY-QMMMGPOBSA-N 0 0 137.204 0.045 10 0 ACAERN COCCc1nc2cc[nH]c2c(=O)[nH]1 584621263 375554164 /nfs/dbraw/zinc/55/41/64/375554164.db2.gz BEEMMDUEANBKGW-UHFFFAOYSA-N 0 0 193.206 0.852 10 0 ACAERN C[S@@](=N)(=O)CCCO 584621196 375554198 /nfs/dbraw/zinc/55/41/98/375554198.db2.gz NXYHWBZATUVGMY-MRVPVSSYSA-N 0 0 137.204 0.045 10 0 ACAERN Nc1cc(O)c(C=O)cc1N 584634635 375554622 /nfs/dbraw/zinc/55/46/22/375554622.db2.gz PHVHNFFCCCCCHW-UHFFFAOYSA-N 0 0 152.153 0.369 10 0 ACAERN O=c1cccc2n1[C@@H](CO)CCC2 584634628 375554719 /nfs/dbraw/zinc/55/47/19/375554719.db2.gz UDYZXXVMKUAHGM-SECBINFHSA-N 0 0 179.219 0.718 10 0 ACAERN O=c1cccc2n1[C@H](CO)CCC2 584634629 375554770 /nfs/dbraw/zinc/55/47/70/375554770.db2.gz UDYZXXVMKUAHGM-VIFPVBQESA-N 0 0 179.219 0.718 10 0 ACAERN O=C(OC[C@H]1CO1)[C@H]1CCCCO1 584651927 375555169 /nfs/dbraw/zinc/55/51/69/375555169.db2.gz JPEGAMVRZQEPNR-HTQZYQBOSA-N 0 0 186.207 0.498 10 0 ACAERN O=C(OC[C@@H]1CO1)[C@H]1CCCCO1 584651928 375555253 /nfs/dbraw/zinc/55/52/53/375555253.db2.gz JPEGAMVRZQEPNR-JGVFFNPUSA-N 0 0 186.207 0.498 10 0 ACAERN O=C(OC[C@H]1CO1)[C@@H]1CCCCO1 584651929 375555443 /nfs/dbraw/zinc/55/54/43/375555443.db2.gz JPEGAMVRZQEPNR-SFYZADRCSA-N 0 0 186.207 0.498 10 0 ACAERN O=C(OC[C@@H]1CO1)[C@@H]1CCCCO1 584651931 375555518 /nfs/dbraw/zinc/55/55/18/375555518.db2.gz JPEGAMVRZQEPNR-YUMQZZPRSA-N 0 0 186.207 0.498 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1CC1(O)CCC1 646124571 375578186 /nfs/dbraw/zinc/57/81/86/375578186.db2.gz QXRGGGRPEHAHNB-MRVPVSSYSA-N 0 0 198.266 0.021 10 0 ACAERN CC[N@@H+]1CC[C@@H](n2ccnn2)C1 585379638 375557574 /nfs/dbraw/zinc/55/75/74/375557574.db2.gz NZDLAHTVLXPZJS-MRVPVSSYSA-N 0 0 166.228 0.545 10 0 ACAERN CCNC(=O)c1ccc(=O)n(CC)n1 585188297 375557958 /nfs/dbraw/zinc/55/79/58/375557958.db2.gz BHTZKCLJHNLRFI-UHFFFAOYSA-N 0 0 195.222 0.013 10 0 ACAERN CC[N@@H+]1CC[C@H](n2ccnn2)C1 585379639 375558373 /nfs/dbraw/zinc/55/83/73/375558373.db2.gz NZDLAHTVLXPZJS-QMMMGPOBSA-N 0 0 166.228 0.545 10 0 ACAERN C[C@H]1C(=O)N(C)CN1Cc1cc[nH]n1 646127630 375578932 /nfs/dbraw/zinc/57/89/32/375578932.db2.gz PESBVPTYDLPPSL-ZETCQYMHSA-N 0 0 194.238 0.030 10 0 ACAERN CC[C@H](C)N1CN(C)C(=O)[C@H]1C 646127231 375579118 /nfs/dbraw/zinc/57/91/18/375579118.db2.gz JUYAENHKDFTMEN-JGVFFNPUSA-N 0 0 170.256 0.905 10 0 ACAERN OCCSC[C@H]1COCCO1 596256631 375564503 /nfs/dbraw/zinc/56/45/03/375564503.db2.gz DNOYVMXIOOCWTA-SSDOTTSWSA-N 0 0 178.253 0.127 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)C1(C(N)=O)CC1 597702409 375565132 /nfs/dbraw/zinc/56/51/32/375565132.db2.gz HUFBOBCFTQYZJU-BQBZGAKWSA-N 0 0 196.250 0.024 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)C1(C(N)=O)CC1 597702411 375565306 /nfs/dbraw/zinc/56/53/06/375565306.db2.gz HUFBOBCFTQYZJU-RNFRBKRXSA-N 0 0 196.250 0.024 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)C1(C(N)=O)CC1 597702412 375565322 /nfs/dbraw/zinc/56/53/22/375565322.db2.gz HUFBOBCFTQYZJU-RQJHMYQMSA-N 0 0 196.250 0.024 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)C1(C(N)=O)CC1 597702410 375565358 /nfs/dbraw/zinc/56/53/58/375565358.db2.gz HUFBOBCFTQYZJU-NKWVEPMBSA-N 0 0 196.250 0.024 10 0 ACAERN COC[C@@H]1CCN1Cc1cocn1 646235359 375585276 /nfs/dbraw/zinc/58/52/76/375585276.db2.gz 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375577383 /nfs/dbraw/zinc/57/73/83/375577383.db2.gz LCHSMCKLDQASHQ-MRVPVSSYSA-N 0 0 198.266 0.143 10 0 ACAERN CC(C)CN1CN(C)C(=O)[C@H]1C 646122004 375577410 /nfs/dbraw/zinc/57/74/10/375577410.db2.gz IRVBXWSLERLTBG-MRVPVSSYSA-N 0 0 170.256 0.762 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1C[C@H]1CCCO1 646121160 375577420 /nfs/dbraw/zinc/57/74/20/375577420.db2.gz VNTZPOLXTWBSNA-RKDXNWHRSA-N 0 0 198.266 0.285 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1C[C@@H]1CCOC1 646123810 375577447 /nfs/dbraw/zinc/57/74/47/375577447.db2.gz TWSILMBIPXVZLG-BDAKNGLRSA-N 0 0 198.266 0.143 10 0 ACAERN COCCCN1CN(C)C(=O)[C@@H]1C 646123437 375577454 /nfs/dbraw/zinc/57/74/54/375577454.db2.gz QLQKPUOMXHKOBA-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1C[C@H]1CCOC1 646123813 375577465 /nfs/dbraw/zinc/57/74/65/375577465.db2.gz TWSILMBIPXVZLG-RKDXNWHRSA-N 0 0 198.266 0.143 10 0 ACAERN CC(C)CN1CN(C)C(=O)[C@@H]1C 646122005 375577469 /nfs/dbraw/zinc/57/74/69/375577469.db2.gz IRVBXWSLERLTBG-QMMMGPOBSA-N 0 0 170.256 0.762 10 0 ACAERN C[C@H]1C(=O)N(C)CN1C[C@H]1CCOC1 646123811 375577505 /nfs/dbraw/zinc/57/75/05/375577505.db2.gz TWSILMBIPXVZLG-DTWKUNHWSA-N 0 0 198.266 0.143 10 0 ACAERN COC[C@@H](C)N1CN(C)C(=O)[C@@H]1C 646124579 375577513 /nfs/dbraw/zinc/57/75/13/375577513.db2.gz RBVIYMAVYICMGP-SFYZADRCSA-N 0 0 186.255 0.141 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1Cc1ccno1 646121277 375577569 /nfs/dbraw/zinc/57/75/69/375577569.db2.gz YPDWKEIDMQOCBH-SSDOTTSWSA-N 0 0 195.222 0.295 10 0 ACAERN CC(C)N1CN(C)C(=O)[C@@H]1C 646122009 375577578 /nfs/dbraw/zinc/57/75/78/375577578.db2.gz IZEHWGGLHFFFNS-ZETCQYMHSA-N 0 0 156.229 0.515 10 0 ACAERN C[C@H]1C(=O)N(C)CN1C[C@@H]1CCOC1 646123812 375577587 /nfs/dbraw/zinc/57/75/87/375577587.db2.gz TWSILMBIPXVZLG-IUCAKERBSA-N 0 0 198.266 0.143 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CC1CC1 646124338 375577599 /nfs/dbraw/zinc/57/75/99/375577599.db2.gz KIANRVYXNXOMHT-ZETCQYMHSA-N 0 0 168.240 0.516 10 0 ACAERN CC(=O)C1(C(=O)N2CC(C)(F)C2)CC1 646123156 375577608 /nfs/dbraw/zinc/57/76/08/375577608.db2.gz DFBXKRIWZWNPAA-UHFFFAOYSA-N 0 0 199.225 0.926 10 0 ACAERN CCN1CN(C)C(=O)[C@@H]1C 646123252 375577617 /nfs/dbraw/zinc/57/76/17/375577617.db2.gz NMYGMEHCZDJITJ-LURJTMIESA-N 0 0 142.202 0.126 10 0 ACAERN C[C@H]1C(=O)N(C)CN1Cc1ccno1 646121278 375577633 /nfs/dbraw/zinc/57/76/33/375577633.db2.gz YPDWKEIDMQOCBH-ZETCQYMHSA-N 0 0 195.222 0.295 10 0 ACAERN COC[C@@H](C)N1CN(C)C(=O)[C@H]1C 646124577 375577639 /nfs/dbraw/zinc/57/76/39/375577639.db2.gz RBVIYMAVYICMGP-HTQZYQBOSA-N 0 0 186.255 0.141 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1CC(F)(F)F 646122324 375577658 /nfs/dbraw/zinc/57/76/58/375577658.db2.gz PTQVYGHZCXVVQH-RXMQYKEDSA-N 0 0 196.172 0.669 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1Cc1ncc[nH]1 646123606 375577692 /nfs/dbraw/zinc/57/76/92/375577692.db2.gz CHUDYLPIDZPUCV-SSDOTTSWSA-N 0 0 194.238 0.030 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1CC1CC1 646124337 375577706 /nfs/dbraw/zinc/57/77/06/375577706.db2.gz KIANRVYXNXOMHT-SSDOTTSWSA-N 0 0 168.240 0.516 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1CC1CCC1 646124583 375577732 /nfs/dbraw/zinc/57/77/32/375577732.db2.gz RDNCZFHMHVHMLR-MRVPVSSYSA-N 0 0 182.267 0.907 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CCC1CC1 646124454 375577738 /nfs/dbraw/zinc/57/77/38/375577738.db2.gz NQLSSVKSYSRYPW-QMMMGPOBSA-N 0 0 182.267 0.907 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CC1CCC1 646124584 375577778 /nfs/dbraw/zinc/57/77/78/375577778.db2.gz RDNCZFHMHVHMLR-QMMMGPOBSA-N 0 0 182.267 0.907 10 0 ACAERN CCN1CN(C)C(=O)[C@H]1C 646123253 375577791 /nfs/dbraw/zinc/57/77/91/375577791.db2.gz NMYGMEHCZDJITJ-ZCFIWIBFSA-N 0 0 142.202 0.126 10 0 ACAERN COCCCN1CN(C)C(=O)[C@H]1C 646123436 375577797 /nfs/dbraw/zinc/57/77/97/375577797.db2.gz QLQKPUOMXHKOBA-MRVPVSSYSA-N 0 0 186.255 0.143 10 0 ACAERN CC(C)N1CN(C)C(=O)[C@H]1C 646122008 375577842 /nfs/dbraw/zinc/57/78/42/375577842.db2.gz IZEHWGGLHFFFNS-SSDOTTSWSA-N 0 0 156.229 0.515 10 0 ACAERN COC[C@H](C)N1CN(C)C(=O)[C@@H]1C 646124580 375577864 /nfs/dbraw/zinc/57/78/64/375577864.db2.gz RBVIYMAVYICMGP-YUMQZZPRSA-N 0 0 186.255 0.141 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CC1(C)COC1 646124362 375577879 /nfs/dbraw/zinc/57/78/79/375577879.db2.gz LCHSMCKLDQASHQ-QMMMGPOBSA-N 0 0 198.266 0.143 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1CCC1CC1 646124453 375577981 /nfs/dbraw/zinc/57/79/81/375577981.db2.gz NQLSSVKSYSRYPW-MRVPVSSYSA-N 0 0 182.267 0.907 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1CCCF 646124901 375577893 /nfs/dbraw/zinc/57/78/93/375577893.db2.gz ZCDOIXCVTGUJRU-SSDOTTSWSA-N 0 0 174.219 0.466 10 0 ACAERN C[C@H]1C(=O)N(C)CN1Cc1ccon1 646124376 375577900 /nfs/dbraw/zinc/57/79/00/375577900.db2.gz LLWJHZWMSQTWRY-ZETCQYMHSA-N 0 0 195.222 0.295 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CC(F)(F)F 646122325 375577959 /nfs/dbraw/zinc/57/79/59/375577959.db2.gz PTQVYGHZCXVVQH-YFKPBYRVSA-N 0 0 196.172 0.669 10 0 ACAERN CCCN1CN(C)C(=O)[C@@H]1C 646123321 375577968 /nfs/dbraw/zinc/57/79/68/375577968.db2.gz OXUSYNKBQIADHH-ZETCQYMHSA-N 0 0 156.229 0.516 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1Cc1ccon1 646124375 375577998 /nfs/dbraw/zinc/57/79/98/375577998.db2.gz LLWJHZWMSQTWRY-SSDOTTSWSA-N 0 0 195.222 0.295 10 0 ACAERN COC[C@H](C)N1CN(C)C(=O)[C@H]1C 646124578 375578014 /nfs/dbraw/zinc/57/80/14/375578014.db2.gz RBVIYMAVYICMGP-JGVFFNPUSA-N 0 0 186.255 0.141 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CCCF 646124902 375578022 /nfs/dbraw/zinc/57/80/22/375578022.db2.gz ZCDOIXCVTGUJRU-ZETCQYMHSA-N 0 0 174.219 0.466 10 0 ACAERN CCOCCN1CN(C)C(=O)[C@@H]1C 646122591 375578030 /nfs/dbraw/zinc/57/80/30/375578030.db2.gz WRVCVTLWTOEJFV-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H]1C(=O)N(C)CN1Cc1ncc[nH]1 646123607 375578047 /nfs/dbraw/zinc/57/80/47/375578047.db2.gz CHUDYLPIDZPUCV-ZETCQYMHSA-N 0 0 194.238 0.030 10 0 ACAERN CCOCCN1CN(C)C(=O)[C@H]1C 646122590 375578109 /nfs/dbraw/zinc/57/81/09/375578109.db2.gz WRVCVTLWTOEJFV-MRVPVSSYSA-N 0 0 186.255 0.143 10 0 ACAERN CCCN1CN(C)C(=O)[C@H]1C 646123320 375578180 /nfs/dbraw/zinc/57/81/80/375578180.db2.gz OXUSYNKBQIADHH-SSDOTTSWSA-N 0 0 156.229 0.516 10 0 ACAERN C[C@H]1C(=O)N(C)CN1CCCCF 646127066 375578825 /nfs/dbraw/zinc/57/88/25/375578825.db2.gz IDIPTTMTMCDZAL-QMMMGPOBSA-N 0 0 188.246 0.856 10 0 ACAERN CO[C@@H](C)CN1CN(C)C(=O)[C@H]1C 646126046 375578835 /nfs/dbraw/zinc/57/88/35/375578835.db2.gz BGRVCANWJHTVBB-JGVFFNPUSA-N 0 0 186.255 0.141 10 0 ACAERN CC[C@@H](C)N1CN(C)C(=O)[C@@H]1C 646127232 375578922 /nfs/dbraw/zinc/57/89/22/375578922.db2.gz JUYAENHKDFTMEN-SFYZADRCSA-N 0 0 170.256 0.905 10 0 ACAERN CC[C@@H](C)N1CN(C)C(=O)[C@H]1C 646127228 375579047 /nfs/dbraw/zinc/57/90/47/375579047.db2.gz JUYAENHKDFTMEN-HTQZYQBOSA-N 0 0 170.256 0.905 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1CCCCF 646127065 375579073 /nfs/dbraw/zinc/57/90/73/375579073.db2.gz IDIPTTMTMCDZAL-MRVPVSSYSA-N 0 0 188.246 0.856 10 0 ACAERN CO[C@H](C)CN1CN(C)C(=O)[C@H]1C 646126045 375579127 /nfs/dbraw/zinc/57/91/27/375579127.db2.gz BGRVCANWJHTVBB-HTQZYQBOSA-N 0 0 186.255 0.141 10 0 ACAERN CC[C@H](C)N1CN(C)C(=O)[C@@H]1C 646127234 375579132 /nfs/dbraw/zinc/57/91/32/375579132.db2.gz JUYAENHKDFTMEN-YUMQZZPRSA-N 0 0 170.256 0.905 10 0 ACAERN CO[C@H](C)CN1CN(C)C(=O)[C@@H]1C 646126047 375579144 /nfs/dbraw/zinc/57/91/44/375579144.db2.gz BGRVCANWJHTVBB-SFYZADRCSA-N 0 0 186.255 0.141 10 0 ACAERN C[C@@H]1C(=O)N(C)CN1Cc1cc[nH]n1 646127629 375579208 /nfs/dbraw/zinc/57/92/08/375579208.db2.gz PESBVPTYDLPPSL-SSDOTTSWSA-N 0 0 194.238 0.030 10 0 ACAERN CO[C@@H](C)CN1CN(C)C(=O)[C@@H]1C 646126048 375579233 /nfs/dbraw/zinc/57/92/33/375579233.db2.gz BGRVCANWJHTVBB-YUMQZZPRSA-N 0 0 186.255 0.141 10 0 ACAERN Cc1nocc1C[N@H+](C)CCC(N)=O 646195485 375582543 /nfs/dbraw/zinc/58/25/43/375582543.db2.gz RSBAPPVXCLEEFA-UHFFFAOYSA-N 0 0 197.238 0.290 10 0 ACAERN Cc1nocc1CN1CCO[C@H]2C[C@H]21 646206578 375582671 /nfs/dbraw/zinc/58/26/71/375582671.db2.gz HOVQYGHWBJVHGM-ZJUUUORDSA-N 0 0 194.234 0.956 10 0 ACAERN Cc1nocc1CN1CCO[C@@H]2C[C@@H]21 646206577 375582989 /nfs/dbraw/zinc/58/29/89/375582989.db2.gz HOVQYGHWBJVHGM-VHSXEESVSA-N 0 0 194.234 0.956 10 0 ACAERN COC[C@H]1CCN1Cc1cocn1 646235358 375585325 /nfs/dbraw/zinc/58/53/25/375585325.db2.gz YVAOUXAZZOKBGN-SECBINFHSA-N 0 0 182.223 0.895 10 0 ACAERN COC[C@H]1CCN1Cc1n[nH]cc1C 646235263 375585623 /nfs/dbraw/zinc/58/56/23/375585623.db2.gz DPWMSMWMSQHVGO-SECBINFHSA-N 0 0 195.266 0.939 10 0 ACAERN COC[C@H]1CCN1Cc1csnn1 646235590 375585491 /nfs/dbraw/zinc/58/54/91/375585491.db2.gz ZIKFPTPJNXQNPS-MRVPVSSYSA-N 0 0 199.279 0.759 10 0 ACAERN COC[C@@H]1CCN1Cc1cn[nH]c1 646235256 375585536 /nfs/dbraw/zinc/58/55/36/375585536.db2.gz BVJJJOKYDZUXLE-VIFPVBQESA-N 0 0 181.239 0.630 10 0 ACAERN COC[C@H]1CCN1Cc1cn[nH]c1 646235255 375585607 /nfs/dbraw/zinc/58/56/07/375585607.db2.gz BVJJJOKYDZUXLE-SECBINFHSA-N 0 0 181.239 0.630 10 0 ACAERN COC[C@@H]1CCN1Cc1csnn1 646235591 375585723 /nfs/dbraw/zinc/58/57/23/375585723.db2.gz ZIKFPTPJNXQNPS-QMMMGPOBSA-N 0 0 199.279 0.759 10 0 ACAERN COC[C@H]1CCN1Cc1cc[nH]n1 646235582 375585776 /nfs/dbraw/zinc/58/57/76/375585776.db2.gz WWPHTOHATOZOGD-SECBINFHSA-N 0 0 181.239 0.630 10 0 ACAERN COC[C@@H]1CCN1Cc1n[nH]cc1C 646235264 375585812 /nfs/dbraw/zinc/58/58/12/375585812.db2.gz DPWMSMWMSQHVGO-VIFPVBQESA-N 0 0 195.266 0.939 10 0 ACAERN CCN(Cc1cocn1)[C@@H](C)CO 646263117 375586762 /nfs/dbraw/zinc/58/67/62/375586762.db2.gz NPXMRBLLLXTLKZ-QMMMGPOBSA-N 0 0 184.239 0.877 10 0 ACAERN COCC(=O)N1CC[C@H]1C(F)(F)F 646284957 375588529 /nfs/dbraw/zinc/58/85/29/375588529.db2.gz IFHTWLUBKJRSPG-YFKPBYRVSA-N 0 0 197.156 0.796 10 0 ACAERN COCC(=O)N1CC[C@@H]1C(F)(F)F 646284956 375588589 /nfs/dbraw/zinc/58/85/89/375588589.db2.gz IFHTWLUBKJRSPG-RXMQYKEDSA-N 0 0 197.156 0.796 10 0 ACAERN C[C@@H](CF)NC(=O)[C@H]1CCO[C@H]1C 646422741 375591480 /nfs/dbraw/zinc/59/14/80/375591480.db2.gz PLKRGHTWYPBWRT-FXQIFTODSA-N 0 0 189.230 0.886 10 0 ACAERN C[C@@H](CF)NC(=O)[C@@H]1CCO[C@H]1C 646422740 375591613 /nfs/dbraw/zinc/59/16/13/375591613.db2.gz PLKRGHTWYPBWRT-BIIVOSGPSA-N 0 0 189.230 0.886 10 0 ACAERN C[C@@H](CF)NC(=O)[C@@H]1CCO[C@@H]1C 646422743 375591690 /nfs/dbraw/zinc/59/16/90/375591690.db2.gz PLKRGHTWYPBWRT-XLPZGREQSA-N 0 0 189.230 0.886 10 0 ACAERN C[C@@H](CF)NC(=O)[C@H]1CCO[C@@H]1C 646422742 375591796 /nfs/dbraw/zinc/59/17/96/375591796.db2.gz PLKRGHTWYPBWRT-RNJXMRFFSA-N 0 0 189.230 0.886 10 0 ACAERN CCC(=O)N1CCOC(F)(F)C1 646495973 375592515 /nfs/dbraw/zinc/59/25/15/375592515.db2.gz MAZCBEKWRNVXGZ-UHFFFAOYSA-N 0 0 179.166 0.848 10 0 ACAERN CC(C)NC(=O)CN1CC(C)(C)C1 646560077 375593922 /nfs/dbraw/zinc/59/39/22/375593922.db2.gz YKZPLHDLXFTQIS-UHFFFAOYSA-N 0 0 184.283 0.853 10 0 ACAERN CC1(C)CN(CC(=O)N2CCCC2)C1 646563457 375594204 /nfs/dbraw/zinc/59/42/04/375594204.db2.gz FKIZSEXQHYOBGI-UHFFFAOYSA-N 0 0 196.294 0.951 10 0 ACAERN CCCNC(=O)CN1CC(C)(C)C1 646569517 375595274 /nfs/dbraw/zinc/59/52/74/375595274.db2.gz LIUGVVWRALSOKQ-UHFFFAOYSA-N 0 0 184.283 0.854 10 0 ACAERN CCNC(=O)Cc1ccnc(OC)c1 646578608 375596247 /nfs/dbraw/zinc/59/62/47/375596247.db2.gz SLBUNRJVAAWGJK-UHFFFAOYSA-N 0 0 194.234 0.769 10 0 ACAERN CCNC(=O)COCc1nccn1C 646578625 375596405 /nfs/dbraw/zinc/59/64/05/375596405.db2.gz VPVMLBNHHZLXEV-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN CNC(=O)Cc1ccnc(OC)c1 646578496 375596464 /nfs/dbraw/zinc/59/64/64/375596464.db2.gz WUDHCMOVQPHSME-UHFFFAOYSA-N 0 0 180.207 0.379 10 0 ACAERN CCNC(=O)CN1CC(C)(C)C1 646578534 375596576 /nfs/dbraw/zinc/59/65/76/375596576.db2.gz GAENIQSQKPOADU-UHFFFAOYSA-N 0 0 170.256 0.464 10 0 ACAERN CNC(=O)c1cccc2oc(=O)[nH]c12 646578345 375596643 /nfs/dbraw/zinc/59/66/43/375596643.db2.gz CMRILIWEZRLFCV-UHFFFAOYSA-N 0 0 192.174 0.893 10 0 ACAERN CC1(C)CN(CC(=O)NC2CC2)C1 646583019 375596794 /nfs/dbraw/zinc/59/67/94/375596794.db2.gz NHXWDCPKMKGKDU-UHFFFAOYSA-N 0 0 182.267 0.607 10 0 ACAERN CNC(=O)CN1CC(C)(C)C1 646578379 375596888 /nfs/dbraw/zinc/59/68/88/375596888.db2.gz HCQGAQJDEBRYGG-UHFFFAOYSA-N 0 0 156.229 0.074 10 0 ACAERN COc1cc(CC(=O)N(C)C)ccn1 646596450 375597549 /nfs/dbraw/zinc/59/75/49/375597549.db2.gz NEUDEBVZUULDGT-UHFFFAOYSA-N 0 0 194.234 0.721 10 0 ACAERN CN(C)C(=O)CN1CC(C)(C)C1 646596456 375597867 /nfs/dbraw/zinc/59/78/67/375597867.db2.gz NYXKDTJKJIJSEG-UHFFFAOYSA-N 0 0 170.256 0.416 10 0 ACAERN CN(C)C(=O)COCc1nccn1C 646596414 375597904 /nfs/dbraw/zinc/59/79/04/375597904.db2.gz BBQZNAPTVPZULK-UHFFFAOYSA-N 0 0 197.238 0.025 10 0 ACAERN C[C@H]1Cc2c[nH]nc2[C@@H](C(N)=O)C1 646628644 375598661 /nfs/dbraw/zinc/59/86/61/375598661.db2.gz DZTAPNMHWHYMRG-FSPLSTOPSA-N 0 0 179.223 0.561 10 0 ACAERN C[C@@H]1Cc2c[nH]nc2[C@@H](C(N)=O)C1 646628646 375598679 /nfs/dbraw/zinc/59/86/79/375598679.db2.gz DZTAPNMHWHYMRG-VDTYLAMSSA-N 0 0 179.223 0.561 10 0 ACAERN NC(=O)Cc1ccncc1Cl 646628945 375598835 /nfs/dbraw/zinc/59/88/35/375598835.db2.gz SHTRNGNFCYLHRE-UHFFFAOYSA-N 0 0 170.599 0.763 10 0 ACAERN C[C@@H]1Cc2c[nH]nc2[C@H](C(N)=O)C1 646628645 375598887 /nfs/dbraw/zinc/59/88/87/375598887.db2.gz DZTAPNMHWHYMRG-IYSWYEEDSA-N 0 0 179.223 0.561 10 0 ACAERN NC(=O)c1ncoc1C(F)(F)F 646628620 375598895 /nfs/dbraw/zinc/59/88/95/375598895.db2.gz BRQYJFXUARDFLY-UHFFFAOYSA-N 0 0 180.085 0.792 10 0 ACAERN CC1(C)CN(CC(=O)NCC2CC2)C1 646629862 375598953 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C[C@@H](F)CCNC(=O)C1(C)COC1 647267761 375635101 /nfs/dbraw/zinc/63/51/01/375635101.db2.gz GCMCOVWYDLQXIU-SSDOTTSWSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@H](F)CCNC(=O)[C@@H](C)O 647267381 375635166 /nfs/dbraw/zinc/63/51/66/375635166.db2.gz MWXAQCKKSSAKNJ-NTSWFWBYSA-N 0 0 163.192 0.232 10 0 ACAERN C[C@H](F)CCNC(=O)C(C)(C)O 647267763 375635201 /nfs/dbraw/zinc/63/52/01/375635201.db2.gz GEZFMWHDZGQRHU-LURJTMIESA-N 0 0 177.219 0.622 10 0 ACAERN C[C@H](O)C(=O)NCC[C@@H](C)F 647267383 375635213 /nfs/dbraw/zinc/63/52/13/375635213.db2.gz MWXAQCKKSSAKNJ-RITPCOANSA-N 0 0 163.192 0.232 10 0 ACAERN C[C@@H](F)CCNC(=O)Cn1cccn1 647267707 375635216 /nfs/dbraw/zinc/63/52/16/375635216.db2.gz KECZXMKZXFBLFY-MRVPVSSYSA-N 0 0 199.229 0.747 10 0 ACAERN C[C@@H](F)CCNC(=O)C1CC(=O)C1 647267678 375635222 /nfs/dbraw/zinc/63/52/22/375635222.db2.gz APOIESPJPLOHJQ-ZCFIWIBFSA-N 0 0 187.214 0.830 10 0 ACAERN C[C@H](F)CCNC(=O)Cn1cccn1 647267708 375635228 /nfs/dbraw/zinc/63/52/28/375635228.db2.gz KECZXMKZXFBLFY-QMMMGPOBSA-N 0 0 199.229 0.747 10 0 ACAERN C[C@H](F)CCNC(=O)c1cncnc1 647268317 375635250 /nfs/dbraw/zinc/63/52/50/375635250.db2.gz QBADBOQPVBRARG-ZETCQYMHSA-N 0 0 197.213 0.955 10 0 ACAERN C[C@@H](F)CCNC(=O)c1cncnc1 647268316 375635257 /nfs/dbraw/zinc/63/52/57/375635257.db2.gz QBADBOQPVBRARG-SSDOTTSWSA-N 0 0 197.213 0.955 10 0 ACAERN COCCC(=O)NCC[C@@H](C)F 647267375 375635264 /nfs/dbraw/zinc/63/52/64/375635264.db2.gz KVIUEFIMFXFVBA-SSDOTTSWSA-N 0 0 177.219 0.887 10 0 ACAERN CO[C@@H](C)C(=O)NCC[C@H](C)F 647267735 375635271 /nfs/dbraw/zinc/63/52/71/375635271.db2.gz REQSYIFUXJLVPT-BQBZGAKWSA-N 0 0 177.219 0.886 10 0 ACAERN C[C@H](F)CCNC(=O)C1CC(=O)C1 647267677 375635279 /nfs/dbraw/zinc/63/52/79/375635279.db2.gz APOIESPJPLOHJQ-LURJTMIESA-N 0 0 187.214 0.830 10 0 ACAERN C[C@H](F)CCNC(=O)c1ccncn1 647267706 375635282 /nfs/dbraw/zinc/63/52/82/375635282.db2.gz IMMVJJURZRNBKH-ZETCQYMHSA-N 0 0 197.213 0.955 10 0 ACAERN COCCC(=O)NCC[C@H](C)F 647267376 375635287 /nfs/dbraw/zinc/63/52/87/375635287.db2.gz KVIUEFIMFXFVBA-ZETCQYMHSA-N 0 0 177.219 0.887 10 0 ACAERN C[C@H](F)CCNC(=O)[C@H](C)O 647267384 375635317 /nfs/dbraw/zinc/63/53/17/375635317.db2.gz MWXAQCKKSSAKNJ-WDSKDSINSA-N 0 0 163.192 0.232 10 0 ACAERN C[C@@H](F)CCNC(=O)[C@@H](C)O 647267382 375635320 /nfs/dbraw/zinc/63/53/20/375635320.db2.gz MWXAQCKKSSAKNJ-PHDIDXHHSA-N 0 0 163.192 0.232 10 0 ACAERN CO[C@@H](C)C(=O)NCC[C@@H](C)F 647267738 375635354 /nfs/dbraw/zinc/63/53/54/375635354.db2.gz REQSYIFUXJLVPT-RQJHMYQMSA-N 0 0 177.219 0.886 10 0 ACAERN CO[C@H](C)C(=O)NCC[C@@H](C)F 647267737 375635359 /nfs/dbraw/zinc/63/53/59/375635359.db2.gz REQSYIFUXJLVPT-RNFRBKRXSA-N 0 0 177.219 0.886 10 0 ACAERN C[C@@H](F)CCNC(=O)C(C)(C)O 647267764 375635386 /nfs/dbraw/zinc/63/53/86/375635386.db2.gz GEZFMWHDZGQRHU-ZCFIWIBFSA-N 0 0 177.219 0.622 10 0 ACAERN C[C@H](F)CCNC(=O)c1cnc[nH]1 647267717 375635391 /nfs/dbraw/zinc/63/53/91/375635391.db2.gz LZVSJSUDYQWFSP-LURJTMIESA-N 0 0 185.202 0.888 10 0 ACAERN C[C@H](F)CCNC(=O)C1(C)COC1 647267762 375635393 /nfs/dbraw/zinc/63/53/93/375635393.db2.gz GCMCOVWYDLQXIU-ZETCQYMHSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@@H](F)CCNC(=O)c1cn[nH]c1 647271636 375635765 /nfs/dbraw/zinc/63/57/65/375635765.db2.gz VVKTXSRLIYQRPV-ZCFIWIBFSA-N 0 0 185.202 0.888 10 0 ACAERN C[C@H](F)CCNC(=O)[C@@H]1CCOC1 647271586 375635803 /nfs/dbraw/zinc/63/58/03/375635803.db2.gz AWOPEWSTXIFFSL-JGVFFNPUSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@@H](F)CCNC(=O)c1ccn(C)n1 647270499 375635844 /nfs/dbraw/zinc/63/58/44/375635844.db2.gz FCYRLRPDPVMXAQ-SSDOTTSWSA-N 0 0 199.229 0.898 10 0 ACAERN CC(C)[C@@H](O)C(=O)NCC[C@@H](C)F 647271601 375635852 /nfs/dbraw/zinc/63/58/52/375635852.db2.gz JFUCEOFRGLKAPF-HTQZYQBOSA-N 0 0 191.246 0.868 10 0 ACAERN C[C@@H](F)CCNC(=O)c1cncn1C 647271032 375635882 /nfs/dbraw/zinc/63/58/82/375635882.db2.gz AUXHZJZHTGMOAN-SSDOTTSWSA-N 0 0 199.229 0.898 10 0 ACAERN C[C@H](F)CCNC(=O)c1nnc[nH]1 647271069 375635919 /nfs/dbraw/zinc/63/59/19/375635919.db2.gz JUTCWVSSBQXGHR-YFKPBYRVSA-N 0 0 186.190 0.283 10 0 ACAERN C[C@H](F)CCNC(=O)c1cncn1C 647271033 375635966 /nfs/dbraw/zinc/63/59/66/375635966.db2.gz AUXHZJZHTGMOAN-ZETCQYMHSA-N 0 0 199.229 0.898 10 0 ACAERN C[C@@H](F)CCNC(=O)c1nnc[nH]1 647271068 375636040 /nfs/dbraw/zinc/63/60/40/375636040.db2.gz JUTCWVSSBQXGHR-RXMQYKEDSA-N 0 0 186.190 0.283 10 0 ACAERN C[C@@H](F)CCNC(=O)c1cn(C)cn1 647271382 375636079 /nfs/dbraw/zinc/63/60/79/375636079.db2.gz WCUJMCZCARHXIA-SSDOTTSWSA-N 0 0 199.229 0.898 10 0 ACAERN C[C@@H](F)CCNC(=O)[C@H]1CCOC1 647271587 375636125 /nfs/dbraw/zinc/63/61/25/375636125.db2.gz AWOPEWSTXIFFSL-SFYZADRCSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@H](F)CCNC(=O)c1cn(C)cn1 647271383 375636218 /nfs/dbraw/zinc/63/62/18/375636218.db2.gz WCUJMCZCARHXIA-ZETCQYMHSA-N 0 0 199.229 0.898 10 0 ACAERN C[C@H](F)CCNC(=O)[C@H]1CCOC1 647271588 375636266 /nfs/dbraw/zinc/63/62/66/375636266.db2.gz AWOPEWSTXIFFSL-YUMQZZPRSA-N 0 0 189.230 0.887 10 0 ACAERN CCOCC(=O)NCC[C@@H](C)F 647270545 375636328 /nfs/dbraw/zinc/63/63/28/375636328.db2.gz WJGVMUPDIXWNGI-SSDOTTSWSA-N 0 0 177.219 0.887 10 0 ACAERN C[C@@H](F)CCNC(=O)[C@@H]1CCOC1 647271585 375636366 /nfs/dbraw/zinc/63/63/66/375636366.db2.gz AWOPEWSTXIFFSL-HTQZYQBOSA-N 0 0 189.230 0.887 10 0 ACAERN C[C@H](F)CCNC(=O)c1cn[nH]c1 647271635 375636441 /nfs/dbraw/zinc/63/64/41/375636441.db2.gz VVKTXSRLIYQRPV-LURJTMIESA-N 0 0 185.202 0.888 10 0 ACAERN CO[C@H](C)C(=O)N1C[C@H](C)[C@@H]1C 647312457 375638150 /nfs/dbraw/zinc/63/81/50/375638150.db2.gz MFJMZYRIVUETKS-BIIVOSGPSA-N 0 0 171.240 0.888 10 0 ACAERN CC(C)[C@@H](O)C(=O)NCC[C@H](C)F 647271602 375636455 /nfs/dbraw/zinc/63/64/55/375636455.db2.gz JFUCEOFRGLKAPF-JGVFFNPUSA-N 0 0 191.246 0.868 10 0 ACAERN C[C@H](F)CCNC(=O)c1ccn(C)n1 647270500 375636521 /nfs/dbraw/zinc/63/65/21/375636521.db2.gz FCYRLRPDPVMXAQ-ZETCQYMHSA-N 0 0 199.229 0.898 10 0 ACAERN Cc1noc(C(=O)N2C[C@H](C)[C@H]2C)n1 647313926 375640584 /nfs/dbraw/zinc/64/05/84/375640584.db2.gz KTICZCBRXDDGHN-NTSWFWBYSA-N 0 0 195.222 0.858 10 0 ACAERN CC(C)C1(NC(=O)CC(N)=O)CC1 647291844 375636867 /nfs/dbraw/zinc/63/68/67/375636867.db2.gz BWNYUIDDBUALKF-UHFFFAOYSA-N 0 0 184.239 0.167 10 0 ACAERN C[C@H](F)CCNC(=O)Cc1cc[nH]n1 647272102 375636877 /nfs/dbraw/zinc/63/68/77/375636877.db2.gz NYDFLVQVRHUTON-ZETCQYMHSA-N 0 0 199.229 0.817 10 0 ACAERN C[C@H](F)CCNC(=O)c1ccn[nH]1 647273362 375636975 /nfs/dbraw/zinc/63/69/75/375636975.db2.gz UJIZUKFEAQBPNP-LURJTMIESA-N 0 0 185.202 0.888 10 0 ACAERN C[C@H](F)CCNC(=O)C1(O)CCC1 647272059 375637009 /nfs/dbraw/zinc/63/70/09/375637009.db2.gz BRPURQBRPSBUHQ-ZETCQYMHSA-N 0 0 189.230 0.766 10 0 ACAERN COCC(=O)NCC[C@H](C)F 647272056 375637025 /nfs/dbraw/zinc/63/70/25/375637025.db2.gz AOMYVJFKRWSUIM-LURJTMIESA-N 0 0 163.192 0.497 10 0 ACAERN C[C@@H](F)CCNC(=O)c1cnccn1 647273296 375637076 /nfs/dbraw/zinc/63/70/76/375637076.db2.gz BGIXKPYYHCCANR-SSDOTTSWSA-N 0 0 197.213 0.955 10 0 ACAERN COCC(=O)NCC[C@@H](C)F 647272057 375637172 /nfs/dbraw/zinc/63/71/72/375637172.db2.gz AOMYVJFKRWSUIM-ZCFIWIBFSA-N 0 0 163.192 0.497 10 0 ACAERN C[C@@H](F)CCNC(=O)Cc1cc[nH]n1 647272101 375637178 /nfs/dbraw/zinc/63/71/78/375637178.db2.gz NYDFLVQVRHUTON-SSDOTTSWSA-N 0 0 199.229 0.817 10 0 ACAERN CNC(=O)CC(=O)NC1(C(C)C)CC1 647290936 375637212 /nfs/dbraw/zinc/63/72/12/375637212.db2.gz FXLZJBJZTFMMFW-UHFFFAOYSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@@H](F)CCNC(=O)C1(O)CCC1 647272058 375637234 /nfs/dbraw/zinc/63/72/34/375637234.db2.gz BRPURQBRPSBUHQ-SSDOTTSWSA-N 0 0 189.230 0.766 10 0 ACAERN CC(C)[C@H](O)C(=O)NCC[C@H](C)F 647273093 375637297 /nfs/dbraw/zinc/63/72/97/375637297.db2.gz JFUCEOFRGLKAPF-YUMQZZPRSA-N 0 0 191.246 0.868 10 0 ACAERN C[C@H](F)CCNC(=O)c1cnn(C)c1 647271642 375637380 /nfs/dbraw/zinc/63/73/80/375637380.db2.gz ZSMQYTXGPQHMRZ-ZETCQYMHSA-N 0 0 199.229 0.898 10 0 ACAERN C[C@H](F)CCNC(=O)c1cnccn1 647273297 375637388 /nfs/dbraw/zinc/63/73/88/375637388.db2.gz BGIXKPYYHCCANR-ZETCQYMHSA-N 0 0 197.213 0.955 10 0 ACAERN CC(C)[C@H](O)C(=O)NCC[C@@H](C)F 647273092 375637523 /nfs/dbraw/zinc/63/75/23/375637523.db2.gz JFUCEOFRGLKAPF-SFYZADRCSA-N 0 0 191.246 0.868 10 0 ACAERN C[C@@H](F)CCNC(=O)c1ccn[nH]1 647273363 375637538 /nfs/dbraw/zinc/63/75/38/375637538.db2.gz UJIZUKFEAQBPNP-ZCFIWIBFSA-N 0 0 185.202 0.888 10 0 ACAERN C[C@H]1CN(C(=O)c2ncn(C)n2)[C@@H]1C 647314225 375641547 /nfs/dbraw/zinc/64/15/47/375641547.db2.gz PIXCFSXTKSTEEO-NKWVEPMBSA-N 0 0 194.238 0.296 10 0 ACAERN C[C@H](O)C(=O)N1C[C@@H](C)[C@H]1C 647312017 375638166 /nfs/dbraw/zinc/63/81/66/375638166.db2.gz GJSCDQJRVWPLAO-QYNIQEEDSA-N 0 0 157.213 0.234 10 0 ACAERN C[C@H](O)C(=O)N1C[C@H](C)[C@@H]1C 647312016 375638204 /nfs/dbraw/zinc/63/82/04/375638204.db2.gz GJSCDQJRVWPLAO-ACZMJKKPSA-N 0 0 157.213 0.234 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)[C@H]1CCC(=O)N1 647312107 375638247 /nfs/dbraw/zinc/63/82/47/375638247.db2.gz UKNZKFVVLMWQIC-GJMOJQLCSA-N 0 0 196.250 0.132 10 0 ACAERN C[C@H](CC(N)=O)C(=O)N1C[C@@H](C)[C@H]1C 647312082 375638252 /nfs/dbraw/zinc/63/82/52/375638252.db2.gz RDHOTSYXBJOPSN-BWZBUEFSSA-N 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375745498 /nfs/dbraw/zinc/74/54/98/375745498.db2.gz DDFMSHGWJZLGLI-UHFFFAOYSA-N 0 0 196.210 0.231 10 0 ACAERN COC1(C(=O)NCC[C@@H](C)O)CC1 648789030 375746097 /nfs/dbraw/zinc/74/60/97/375746097.db2.gz IXJXTMZZQRQALB-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)[C@H](O)C1CCC1 648787385 375746152 /nfs/dbraw/zinc/74/61/52/375746152.db2.gz PZRCPAIFPAUOMT-FKTZTGRPSA-N 0 0 197.278 0.920 10 0 ACAERN COC1(C(=O)NCc2c[nH]cn2)CC1 648791796 375746447 /nfs/dbraw/zinc/74/64/47/375746447.db2.gz LZVGDIMSAPDHGV-UHFFFAOYSA-N 0 0 195.222 0.205 10 0 ACAERN COC1(C(=O)NCc2ncc[nH]2)CC1 648779777 375746689 /nfs/dbraw/zinc/74/66/89/375746689.db2.gz FLWCOGIVFLKKOY-UHFFFAOYSA-N 0 0 195.222 0.205 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)[C@H](O)C1CCC1 648787388 375746699 /nfs/dbraw/zinc/74/66/99/375746699.db2.gz PZRCPAIFPAUOMT-SZEHBUNVSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)[C@@H](O)C1CCC1 648787387 375746776 /nfs/dbraw/zinc/74/67/76/375746776.db2.gz PZRCPAIFPAUOMT-QNSHHTMESA-N 0 0 197.278 0.920 10 0 ACAERN COC1(C(=O)NCC[C@H](C)O)CC1 648789031 375746923 /nfs/dbraw/zinc/74/69/23/375746923.db2.gz IXJXTMZZQRQALB-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)[C@@H](O)C1CCC1 648787386 375747019 /nfs/dbraw/zinc/74/70/19/375747019.db2.gz PZRCPAIFPAUOMT-JEZHCXPESA-N 0 0 197.278 0.920 10 0 ACAERN COC1(C(=O)NC[C@@H](O)C2CC2)CC1 648823344 375747560 /nfs/dbraw/zinc/74/75/60/375747560.db2.gz AOAXRSOCJSDWJC-MRVPVSSYSA-N 0 0 199.250 0.053 10 0 ACAERN COC1(C(=O)N2CC[C@](C)(O)C2)CC1 648808755 375747705 /nfs/dbraw/zinc/74/77/05/375747705.db2.gz HDDDMPKLKPJSJE-VIFPVBQESA-N 0 0 199.250 0.149 10 0 ACAERN COC1(C(=O)NCC2(O)CCC2)CC1 648791898 375747793 /nfs/dbraw/zinc/74/77/93/375747793.db2.gz ODNYOPCALXIGMQ-UHFFFAOYSA-N 0 0 199.250 0.197 10 0 ACAERN COC1(C(=O)N[C@@H](C)CCO)CC1 648828410 375748028 /nfs/dbraw/zinc/74/80/28/375748028.db2.gz BBHQGWFSGCWWHB-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN COC1(C(=O)NCC(C)(C)O)CC1 648803423 375748188 /nfs/dbraw/zinc/74/81/88/375748188.db2.gz SKCNRZAADMWEOX-UHFFFAOYSA-N 0 0 187.239 0.053 10 0 ACAERN COC1(C(=O)N2CC[C@@](C)(O)C2)CC1 648808754 375748219 /nfs/dbraw/zinc/74/82/19/375748219.db2.gz HDDDMPKLKPJSJE-SECBINFHSA-N 0 0 199.250 0.149 10 0 ACAERN COC1(C(=O)N(C)C[C@H](C)O)CC1 648806985 375748292 /nfs/dbraw/zinc/74/82/92/375748292.db2.gz IAMVSGKVDYVYOA-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN COC1(C(=O)NCc2ccc[nH]2)CC1 648800225 375748355 /nfs/dbraw/zinc/74/83/55/375748355.db2.gz SGGMSBGPMWCYKJ-UHFFFAOYSA-N 0 0 194.234 0.810 10 0 ACAERN COC1(C(=O)NCCCF)CC1 648831939 375748390 /nfs/dbraw/zinc/74/83/90/375748390.db2.gz ROBUUTSDVOATNS-UHFFFAOYSA-N 0 0 175.203 0.641 10 0 ACAERN COC1(C(=O)N(C)C[C@@H](C)O)CC1 648806984 375748423 /nfs/dbraw/zinc/74/84/23/375748423.db2.gz IAMVSGKVDYVYOA-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN COC1(C(=O)NC[C@H](O)C2CC2)CC1 648823345 375748447 /nfs/dbraw/zinc/74/84/47/375748447.db2.gz AOAXRSOCJSDWJC-QMMMGPOBSA-N 0 0 199.250 0.053 10 0 ACAERN 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/nfs/dbraw/zinc/75/11/38/375751138.db2.gz XKMCIQZWFZCNGV-YUMQZZPRSA-N 0 0 199.250 0.005 10 0 ACAERN COC1(C)CN(C(=O)C2(OC)CC2)C1 648847162 375751174 /nfs/dbraw/zinc/75/11/74/375751174.db2.gz RQTWVKMXYSWIOF-UHFFFAOYSA-N 0 0 199.250 0.413 10 0 ACAERN CCC(=O)CNC(=O)C1(OC)CC1 648845732 375751249 /nfs/dbraw/zinc/75/12/49/375751249.db2.gz OHAQKRFNIHORSZ-UHFFFAOYSA-N 0 0 185.223 0.261 10 0 ACAERN COC1(C(=O)N2C[C@@H](O)[C@H](C)C2)CC1 648848982 375751643 /nfs/dbraw/zinc/75/16/43/375751643.db2.gz XKMCIQZWFZCNGV-HTQZYQBOSA-N 0 0 199.250 0.005 10 0 ACAERN COC1(C(=O)NCC(=O)C2CC2)CC1 648850492 375753620 /nfs/dbraw/zinc/75/36/20/375753620.db2.gz XTEPKJFZNLRKCQ-UHFFFAOYSA-N 0 0 197.234 0.261 10 0 ACAERN COC1(C(=O)N2CC(F)(F)C2)CC1 648855814 375753673 /nfs/dbraw/zinc/75/36/73/375753673.db2.gz GKINLPDRFSLYHG-UHFFFAOYSA-N 0 0 191.177 0.643 10 0 ACAERN COC1(C(=O)NCc2ccno2)CC1 648853825 375754115 /nfs/dbraw/zinc/75/41/15/375754115.db2.gz ZWPQCDMKVKWLQF-UHFFFAOYSA-N 0 0 196.206 0.470 10 0 ACAERN COC1(C(=O)N(C)C2CC(O)C2)CC1 648861327 375755070 /nfs/dbraw/zinc/75/50/70/375755070.db2.gz XUVDZRSEWMFIMT-UHFFFAOYSA-N 0 0 199.250 0.147 10 0 ACAERN COC1(C(=O)N2CC(F)C2)CC1 648859479 375755585 /nfs/dbraw/zinc/75/55/85/375755585.db2.gz VWGIVEBYNUWXPM-UHFFFAOYSA-N 0 0 173.187 0.346 10 0 ACAERN COC1(C(=O)N2CC(C)C2)CC1 648881166 375756302 /nfs/dbraw/zinc/75/63/02/375756302.db2.gz NXSXEEPHPXSDQW-UHFFFAOYSA-N 0 0 169.224 0.644 10 0 ACAERN CC(C)CCCC(=O)Nc1nn[nH]n1 648888896 375756366 /nfs/dbraw/zinc/75/63/66/375756366.db2.gz CWGCAKSBYUDLCI-UHFFFAOYSA-N 0 0 197.242 0.965 10 0 ACAERN COC1(C(=O)N2CC(C)(F)C2)CC1 648886472 375756697 /nfs/dbraw/zinc/75/66/97/375756697.db2.gz OWFBAXGDWPDWKY-UHFFFAOYSA-N 0 0 187.214 0.736 10 0 ACAERN O=C(Nc1cnoc1)[C@H](O)C1CCC1 648899852 375756784 /nfs/dbraw/zinc/75/67/84/375756784.db2.gz WBMKEVOFJBZWJH-MRVPVSSYSA-N 0 0 196.206 0.774 10 0 ACAERN O=C(Nc1cnoc1)[C@@H](O)C1CCC1 648899853 375756911 /nfs/dbraw/zinc/75/69/11/375756911.db2.gz WBMKEVOFJBZWJH-QMMMGPOBSA-N 0 0 196.206 0.774 10 0 ACAERN COC1(C(=O)N2CCCOC2)CC1 648899384 375757001 /nfs/dbraw/zinc/75/70/01/375757001.db2.gz JOACXFBUWUQLQV-UHFFFAOYSA-N 0 0 185.223 0.372 10 0 ACAERN COC1(C(=O)N(C)CCCO)CC1 648891902 375757048 /nfs/dbraw/zinc/75/70/48/375757048.db2.gz BSLYHNMXXZEDFA-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN CC(=O)Nc1nc(C)co1 2008666 409313937 /nfs/dbraw/zinc/31/39/37/409313937.db2.gz KRQWFVYRQYTWRH-UHFFFAOYSA-N 0 0 140.142 0.941 10 0 ACAERN O=C1C[C@@H](C(F)(F)F)NC(=O)N1 16082646 409314528 /nfs/dbraw/zinc/31/45/28/409314528.db2.gz YKQWVQKHIHBKBK-REOHCLBHSA-N 0 0 182.101 0.147 10 0 ACAERN O=C1C[C@H](C(F)(F)F)NC(=O)N1 16082647 409314630 /nfs/dbraw/zinc/31/46/30/409314630.db2.gz YKQWVQKHIHBKBK-UWTATZPHSA-N 0 0 182.101 0.147 10 0 ACAERN CC(C)(O)C(=O)N1CC[C@@H]1C1CC1 651111812 409320709 /nfs/dbraw/zinc/32/07/09/409320709.db2.gz ZJSGDXAQEFZDCU-MRVPVSSYSA-N 0 0 183.251 0.768 10 0 ACAERN O=C(NCCO)[C@H]1C[C@H]1C1CCCC1 650984908 409318258 /nfs/dbraw/zinc/31/82/58/409318258.db2.gz 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/nfs/dbraw/zinc/32/01/88/409320188.db2.gz ZXLRRPBEWCUJNO-UHFFFAOYSA-N 0 0 179.223 0.247 10 0 ACAERN CC(C)(O)C(=O)N1CC[C@H]1C1CC1 651111813 409320278 /nfs/dbraw/zinc/32/02/78/409320278.db2.gz ZJSGDXAQEFZDCU-QMMMGPOBSA-N 0 0 183.251 0.768 10 0 ACAERN O=C(NCCO)[C@H]1C[C@@H]1C1CCCC1 650984910 409320381 /nfs/dbraw/zinc/32/03/81/409320381.db2.gz BGLMEMKACGTAKR-ZJUUUORDSA-N 0 0 197.278 0.921 10 0 ACAERN CNC(=O)Cc1cn2c(n1)CCCC2 650988381 409320510 /nfs/dbraw/zinc/32/05/10/409320510.db2.gz CTKPPKOIYQWDCF-UHFFFAOYSA-N 0 0 193.250 0.508 10 0 ACAERN CNC(=O)C[C@@H](C)n1ccnc1 650987672 409320520 /nfs/dbraw/zinc/32/05/20/409320520.db2.gz CSMXKNCIADHZCU-SSDOTTSWSA-N 0 0 167.212 0.580 10 0 ACAERN CNC(=O)C[C@H](OC)C(F)(F)F 650988497 409320752 /nfs/dbraw/zinc/32/07/52/409320752.db2.gz HZLXATMFAIXBCG-BYPYZUCNSA-N 0 0 185.145 0.700 10 0 ACAERN Cc1nc(NCc2nccs2)n[nH]1 651169326 409321382 /nfs/dbraw/zinc/32/13/82/409321382.db2.gz ARPJYVXWJAJMGZ-UHFFFAOYSA-N 0 0 195.251 0.604 10 0 ACAERN COCCCNc1cnccn1 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CC(C)n1cnc(NC(=O)[C@@H](C)O)n1 652727374 409357963 /nfs/dbraw/zinc/35/79/63/409357963.db2.gz OOUFDUOPCCYDLO-ZCFIWIBFSA-N 0 0 198.226 0.178 10 0 ACAERN NC(=O)CC(=O)N1CCC12CCCC2 652575489 409358029 /nfs/dbraw/zinc/35/80/29/409358029.db2.gz BNYIYDFTPRBSCD-UHFFFAOYSA-N 0 0 196.250 0.407 10 0 ACAERN C[C@H](O)C(=O)N1CCC12CCCC2 652569416 409358185 /nfs/dbraw/zinc/35/81/85/409358185.db2.gz QOZZOTLMRLBVCX-QMMMGPOBSA-N 0 0 183.251 0.912 10 0 ACAERN O=C(CO)N1CCC12CCCC2 652571589 409358248 /nfs/dbraw/zinc/35/82/48/409358248.db2.gz BCYDHIPYUZYXKY-UHFFFAOYSA-N 0 0 169.224 0.524 10 0 ACAERN CCC[C@@H](C)[C@@H](CO)NC(C)=O 652744145 409358329 /nfs/dbraw/zinc/35/83/29/409358329.db2.gz MQEWHFPUFMTAGF-VXNVDRBHSA-N 0 0 173.256 0.920 10 0 ACAERN C[C@@H](O)C(=O)N1CCC12CCCC2 652569415 409358448 /nfs/dbraw/zinc/35/84/48/409358448.db2.gz QOZZOTLMRLBVCX-MRVPVSSYSA-N 0 0 183.251 0.912 10 0 ACAERN CC(C)CC(=O)N[C@H]1C[C@@H](C(N)=O)C1 652800444 409359023 /nfs/dbraw/zinc/35/90/23/409359023.db2.gz 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/nfs/dbraw/zinc/37/01/55/409370155.db2.gz DHBJPLKSNKPRRH-RQJHMYQMSA-N 0 0 166.228 0.447 10 0 ACAERN CCOC1(C)CN(c2ncnn2C)C1 653469599 409370166 /nfs/dbraw/zinc/37/01/66/409370166.db2.gz CWJFTHUWLAWECE-UHFFFAOYSA-N 0 0 196.254 0.430 10 0 ACAERN C[C@@H]1CC[C@H]1N=c1nc[nH]n1C 653470468 409370203 /nfs/dbraw/zinc/37/02/03/409370203.db2.gz DHBJPLKSNKPRRH-RNFRBKRXSA-N 0 0 166.228 0.447 10 0 ACAERN CC(C)[C@@H](C)CN=c1nc[nH]n1C 653466448 409370227 /nfs/dbraw/zinc/37/02/27/409370227.db2.gz IXTCSTACBNKNSQ-QMMMGPOBSA-N 0 0 182.271 0.941 10 0 ACAERN CCOC[C@H](C)N=c1nc[nH]n1C 653469711 409370276 /nfs/dbraw/zinc/37/02/76/409370276.db2.gz IEXXHHSMCPFQNE-ZETCQYMHSA-N 0 0 184.243 0.074 10 0 ACAERN Cn1[nH]cnc1=N[C@H]1CCOC1(C)C 653470261 409370298 /nfs/dbraw/zinc/37/02/98/409370298.db2.gz ZJVWZGJJFBHCSO-ZETCQYMHSA-N 0 0 196.254 0.216 10 0 ACAERN CC(C)[C@H](C)CN=c1nc[nH]n1C 653466447 409370317 /nfs/dbraw/zinc/37/03/17/409370317.db2.gz IXTCSTACBNKNSQ-MRVPVSSYSA-N 0 0 182.271 0.941 10 0 ACAERN 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409370811 /nfs/dbraw/zinc/37/08/11/409370811.db2.gz CWBFQCRYYCRZRO-QMMMGPOBSA-N 0 0 196.254 0.076 10 0 ACAERN Cn1[nH]cnc1=NCC[C@@H]1CCOC1 653466313 409370869 /nfs/dbraw/zinc/37/08/69/409370869.db2.gz CWBFQCRYYCRZRO-MRVPVSSYSA-N 0 0 196.254 0.076 10 0 ACAERN C[C@H]1CC[C@@H]1N=c1nc[nH]n1C 653470466 409370953 /nfs/dbraw/zinc/37/09/53/409370953.db2.gz DHBJPLKSNKPRRH-BQBZGAKWSA-N 0 0 166.228 0.447 10 0 ACAERN CCOC(=O)COC[C@@H]1CCOC1 49688122 409371502 /nfs/dbraw/zinc/37/15/02/409371502.db2.gz INSPKLDKMBBXNJ-MRVPVSSYSA-N 0 0 188.223 0.603 10 0 ACAERN COCC1(CNC(=O)NC2CC2)CC1 653478105 409371641 /nfs/dbraw/zinc/37/16/41/409371641.db2.gz VAGPGPVWDFLDGN-UHFFFAOYSA-N 0 0 198.266 0.875 10 0 ACAERN Cc1nc(CN(C)CCO)oc1C 49572775 409371982 /nfs/dbraw/zinc/37/19/82/409371982.db2.gz TWEBUSRRFXUXHO-UHFFFAOYSA-N 0 0 184.239 0.716 10 0 ACAERN COc1ccc(-c2nc(CN)no2)o1 653491020 409372099 /nfs/dbraw/zinc/37/20/99/409372099.db2.gz HANRKACRNFSJBT-UHFFFAOYSA-N 0 0 195.178 0.797 10 0 ACAERN CNC(=O)N1CC2(C1)CC2(F)F 653474813 409372502 /nfs/dbraw/zinc/37/25/02/409372502.db2.gz CMICVZULKPLPHL-UHFFFAOYSA-N 0 0 176.166 0.667 10 0 ACAERN CO[C@H]1C[C@@H](N(C)c2ncnn2C)C1 653471671 409372518 /nfs/dbraw/zinc/37/25/18/409372518.db2.gz XWYLCLMCOATSGG-OCAPTIKFSA-N 0 0 196.254 0.429 10 0 ACAERN CNC(=O)NCC1(COC)CC1 653477694 409372580 /nfs/dbraw/zinc/37/25/80/409372580.db2.gz AMDCWWHXSLJILU-UHFFFAOYSA-N 0 0 172.228 0.342 10 0 ACAERN Cc1cc(C)n(-c2nnc(C)n2C)n1 653471436 409372619 /nfs/dbraw/zinc/37/26/19/409372619.db2.gz JEFMDQZBPFETAB-UHFFFAOYSA-N 0 0 191.238 0.926 10 0 ACAERN COCC1(CNC(N)=O)CC1 653478023 409372806 /nfs/dbraw/zinc/37/28/06/409372806.db2.gz RHLQYACAYDEKNT-UHFFFAOYSA-N 0 0 158.201 0.081 10 0 ACAERN CCNC(=O)NCC1(COC)CC1 653477958 409372842 /nfs/dbraw/zinc/37/28/42/409372842.db2.gz NVCHMAQYZFYIFV-UHFFFAOYSA-N 0 0 186.255 0.732 10 0 ACAERN CCN(C)Cc1nnn(C(C)(C)C)n1 653535008 409373070 /nfs/dbraw/zinc/37/30/70/409373070.db2.gz DGDOKGBLLGVTOX-UHFFFAOYSA-N 0 0 197.286 0.880 10 0 ACAERN CCOC(=O)COC[C@H]1CCOC1 49688123 409373144 /nfs/dbraw/zinc/37/31/44/409373144.db2.gz INSPKLDKMBBXNJ-QMMMGPOBSA-N 0 0 188.223 0.603 10 0 ACAERN CC(=O)CN(CC(N)=O)C1CCCC1 50146869 409375825 /nfs/dbraw/zinc/37/58/25/409375825.db2.gz BAOVYGUYQROOOP-UHFFFAOYSA-N 0 0 198.266 0.305 10 0 ACAERN CNC(=O)[C@@H]1CCCCN1CC(C)=O 50147654 409376347 /nfs/dbraw/zinc/37/63/47/409376347.db2.gz GOXHKVXSOVQBQM-VIFPVBQESA-N 0 0 198.266 0.176 10 0 ACAERN CNC(=O)[C@H]1CCCCN1CC(C)=O 50147653 409376430 /nfs/dbraw/zinc/37/64/30/409376430.db2.gz GOXHKVXSOVQBQM-SECBINFHSA-N 0 0 198.266 0.176 10 0 ACAERN CO[C@@H](C)CN1CCn2nncc2C1 653793553 409376612 /nfs/dbraw/zinc/37/66/12/409376612.db2.gz IRDJAFLKTFLHPC-QMMMGPOBSA-N 0 0 196.254 0.129 10 0 ACAERN COC[C@H](C)N1CCn2nncc2C1 653794177 409376707 /nfs/dbraw/zinc/37/67/07/409376707.db2.gz CYUFMYVENYXTPZ-QMMMGPOBSA-N 0 0 196.254 0.129 10 0 ACAERN CO[C@H](C)CN1CCn2nncc2C1 653793552 409377045 /nfs/dbraw/zinc/37/70/45/409377045.db2.gz IRDJAFLKTFLHPC-MRVPVSSYSA-N 0 0 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CC[C@H](NC(=O)[C@H]1C[C@@H]1C)[C@H](C)O 653857333 409383576 /nfs/dbraw/zinc/38/35/76/409383576.db2.gz QLKIJSWQEZWXML-JBDRJPRFSA-N 0 0 185.267 0.918 10 0 ACAERN COCC(=O)NCC1(COC)CC1 654094350 409384652 /nfs/dbraw/zinc/38/46/52/409384652.db2.gz IMJZNKTVWFXTFO-UHFFFAOYSA-N 0 0 187.239 0.176 10 0 ACAERN CCCC(=O)N1CCn2nncc2C1 654025567 409384918 /nfs/dbraw/zinc/38/49/18/409384918.db2.gz XNZQCRJNMCSJOA-UHFFFAOYSA-N 0 0 194.238 0.420 10 0 ACAERN COCC(=O)NC1(C)CC=CC1 654010532 409385416 /nfs/dbraw/zinc/38/54/16/409385416.db2.gz IBFFBPLKULQQQU-UHFFFAOYSA-N 0 0 169.224 0.858 10 0 ACAERN CC(C)[C@@H]1C[C@H]1CNC(=O)CC(N)=O 653965122 409385690 /nfs/dbraw/zinc/38/56/90/409385690.db2.gz ICDVVYNKRVFWDO-YUMQZZPRSA-N 0 0 198.266 0.270 10 0 ACAERN C[C@@H](CC(=O)N1CCCC1)NC(N)=O 654366396 409387151 /nfs/dbraw/zinc/38/71/51/409387151.db2.gz VTVWNENQJZXCIB-ZETCQYMHSA-N 0 0 199.254 0.056 10 0 ACAERN CC[C@](C)(CO)C(=O)NCCOC 654365393 409387066 /nfs/dbraw/zinc/38/70/66/409387066.db2.gz 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/nfs/dbraw/zinc/38/83/32/409388332.db2.gz GTVKXTMRTNQWSX-SSDOTTSWSA-N 0 0 145.202 0.141 10 0 ACAERN CCCNC(=O)[C@](C)(CC)CO 654376966 409389425 /nfs/dbraw/zinc/38/94/25/409389425.db2.gz XLXSQRXZKKBBQJ-SECBINFHSA-N 0 0 173.256 0.921 10 0 ACAERN CCCNC(=O)[C@@](C)(CC)CO 654376967 409390248 /nfs/dbraw/zinc/39/02/48/409390248.db2.gz XLXSQRXZKKBBQJ-VIFPVBQESA-N 0 0 173.256 0.921 10 0 ACAERN O=C(CO)NC[C@@H]1C[C@H]1C1CC1 654403607 409390886 /nfs/dbraw/zinc/39/08/86/409390886.db2.gz UBSHGGURSALXQE-YUMQZZPRSA-N 0 0 169.224 0.141 10 0 ACAERN C[C@H](CC(=O)N(C)C1CC1)NC(N)=O 654483372 409390904 /nfs/dbraw/zinc/39/09/04/409390904.db2.gz YJADJLCJEDHZIJ-ZCFIWIBFSA-N 0 0 199.254 0.054 10 0 ACAERN CC(C)(O)C(=O)NC[C@@H]1C[C@H]1C1CC1 654402453 409390964 /nfs/dbraw/zinc/39/09/64/409390964.db2.gz IQNIGLCZJYYNOL-IUCAKERBSA-N 0 0 197.278 0.920 10 0 ACAERN CC[C@](C)(CO)C(=O)Nc1cn[nH]c1 654494854 409390987 /nfs/dbraw/zinc/39/09/87/409390987.db2.gz YZANNRNDQOUFIY-SECBINFHSA-N 0 0 197.238 0.757 10 0 ACAERN CC[C@@](C)(CO)C(=O)Nc1cn[nH]c1 654494855 409390996 /nfs/dbraw/zinc/39/09/96/409390996.db2.gz YZANNRNDQOUFIY-VIFPVBQESA-N 0 0 197.238 0.757 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NC[C@@H]1CCC[C@H]1O 654385218 409391092 /nfs/dbraw/zinc/39/10/92/409391092.db2.gz HNRRFRGRJCOIOH-UTINFBMNSA-N 0 0 197.278 0.920 10 0 ACAERN CC[C@@](C)(CO)C(=O)Nc1cc[nH]n1 654636263 409391646 /nfs/dbraw/zinc/39/16/46/409391646.db2.gz NSYCPUCQLHBVSZ-VIFPVBQESA-N 0 0 197.238 0.757 10 0 ACAERN CC[C@](C)(CO)C(=O)NCC1CC1 654436318 409391427 /nfs/dbraw/zinc/39/14/27/409391427.db2.gz QVKGWJSPXKPJBJ-SNVBAGLBSA-N 0 0 185.267 0.921 10 0 ACAERN CC1(C)CN(CC(=O)N2CCC2)C1 654406007 409391435 /nfs/dbraw/zinc/39/14/35/409391435.db2.gz IGLLPUVPCCQOTK-UHFFFAOYSA-N 0 0 182.267 0.561 10 0 ACAERN CCN(C)C(=O)[C@](C)(CC)CO 654469610 409391567 /nfs/dbraw/zinc/39/15/67/409391567.db2.gz CDQOPDNWPDTDAL-SECBINFHSA-N 0 0 173.256 0.873 10 0 ACAERN CC[C@@](C)(CO)C(=O)N1CCC1 654406378 409391579 /nfs/dbraw/zinc/39/15/79/409391579.db2.gz 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409391993 /nfs/dbraw/zinc/39/19/93/409391993.db2.gz AOUMSJAEBYXDBD-HGNGGELXSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NC[C@@H]1CCC[C@H]1O 654385216 409392001 /nfs/dbraw/zinc/39/20/01/409392001.db2.gz HNRRFRGRJCOIOH-AATLWQCWSA-N 0 0 197.278 0.920 10 0 ACAERN CC[C@](C)(CO)C(=O)N1CCC1 654406377 409392091 /nfs/dbraw/zinc/39/20/91/409392091.db2.gz WLMNDWYFTFRWHQ-SECBINFHSA-N 0 0 171.240 0.627 10 0 ACAERN Cc1nn(C(C)C)cc1C(N)=O 654380943 409392116 /nfs/dbraw/zinc/39/21/16/409392116.db2.gz HKGLHMMZPRDEBW-UHFFFAOYSA-N 0 0 167.212 0.871 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NC[C@@H](O)C1CCC1 654397416 409392233 /nfs/dbraw/zinc/39/22/33/409392233.db2.gz AOUMSJAEBYXDBD-UJNFCWOMSA-N 0 0 197.278 0.920 10 0 ACAERN CC[C@@](C)(CO)C(=O)NCC1CC1 654436317 409392283 /nfs/dbraw/zinc/39/22/83/409392283.db2.gz QVKGWJSPXKPJBJ-JTQLQIEISA-N 0 0 185.267 0.921 10 0 ACAERN CCOCC(=O)N1CC(CC)C1 654701116 409392867 /nfs/dbraw/zinc/39/28/67/409392867.db2.gz AWWSKSOAYOBSKV-UHFFFAOYSA-N 0 0 171.240 0.891 10 0 ACAERN COCC1(CNC(=O)N2CCC2)CC1 654687257 409393108 /nfs/dbraw/zinc/39/31/08/409393108.db2.gz VJOGPXPSIIZGSV-UHFFFAOYSA-N 0 0 198.266 0.828 10 0 ACAERN CC(C)(CO)C(=O)Nc1cnoc1 654670188 409393812 /nfs/dbraw/zinc/39/38/12/409393812.db2.gz PXIBBNMWOCXMHG-UHFFFAOYSA-N 0 0 184.195 0.632 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)CN1CC(C)(C)C1 654702059 409393827 /nfs/dbraw/zinc/39/38/27/409393827.db2.gz VFSXWDXNEOSHIU-RKDXNWHRSA-N 0 0 196.294 0.853 10 0 ACAERN CC[C@](C)(CO)C(=O)N[C@@H]1C[C@H]1C 654701945 409393882 /nfs/dbraw/zinc/39/38/82/409393882.db2.gz PRRJFEWFKNKBCA-NQMVMOMDSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)C(C)(C)CO 654702134 409394270 /nfs/dbraw/zinc/39/42/70/409394270.db2.gz XYJHTZILOLVEPD-RNFRBKRXSA-N 0 0 171.240 0.530 10 0 ACAERN COCCNC(=O)N1CC[C@H]1C1CC1 654841632 409395246 /nfs/dbraw/zinc/39/52/46/409395246.db2.gz HCNTXZUPMTWGPO-VIFPVBQESA-N 0 0 198.266 0.827 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NC[C@H]1CCC[C@@H]1O 654756356 409395414 /nfs/dbraw/zinc/39/54/14/409395414.db2.gz HNRRFRGRJCOIOH-KYXWUPHJSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@@H](CC(=O)NC1CCC1)NC(N)=O 654758344 409395464 /nfs/dbraw/zinc/39/54/64/409395464.db2.gz VUWSHGXPHDDFEK-LURJTMIESA-N 0 0 199.254 0.102 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NC[C@H]1CCC[C@@H]1O 654755695 409395535 /nfs/dbraw/zinc/39/55/35/409395535.db2.gz HNRRFRGRJCOIOH-JXUBOQSCSA-N 0 0 197.278 0.920 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NC[C@H]1CCC[C@@H]1O 654759779 409395692 /nfs/dbraw/zinc/39/56/92/409395692.db2.gz HNRRFRGRJCOIOH-JLIMGVALSA-N 0 0 197.278 0.920 10 0 ACAERN CC1(C)CN(CC(=O)NC2CCC2)C1 654758134 409395675 /nfs/dbraw/zinc/39/56/75/409395675.db2.gz QIXPCJHWWHQTQG-UHFFFAOYSA-N 0 0 196.294 0.997 10 0 ACAERN C[C@H](CC(=O)NC1CCC1)NC(N)=O 654758345 409395850 /nfs/dbraw/zinc/39/58/50/409395850.db2.gz VUWSHGXPHDDFEK-ZCFIWIBFSA-N 0 0 199.254 0.102 10 0 ACAERN COCCNC(=O)N1CC[C@@H]1C1CC1 654841631 409395909 /nfs/dbraw/zinc/39/59/09/409395909.db2.gz HCNTXZUPMTWGPO-SECBINFHSA-N 0 0 198.266 0.827 10 0 ACAERN COCCNC(=O)NCC[C@@H](C)F 654841651 409395920 /nfs/dbraw/zinc/39/59/20/409395920.db2.gz KLOGXCHZOWHOEK-SSDOTTSWSA-N 0 0 192.234 0.680 10 0 ACAERN COCCNC(=O)NCC[C@H](C)F 654841652 409396581 /nfs/dbraw/zinc/39/65/81/409396581.db2.gz KLOGXCHZOWHOEK-ZETCQYMHSA-N 0 0 192.234 0.680 10 0 ACAERN CC[C@@H](O)CC(=O)Nc1nc(C)c[nH]1 654897314 409397491 /nfs/dbraw/zinc/39/74/91/409397491.db2.gz HVFFFLSHHZFXGY-SSDOTTSWSA-N 0 0 197.238 0.818 10 0 ACAERN CC(C)CC(=O)N1CCNC(=O)CC1 59939429 409397527 /nfs/dbraw/zinc/39/75/27/409397527.db2.gz ZHYJXZIGMUFMFW-UHFFFAOYSA-N 0 0 198.266 0.381 10 0 ACAERN CN(C)C(=O)Nc1nncs1 59993470 409397541 /nfs/dbraw/zinc/39/75/41/409397541.db2.gz IDAFAPNAZCWRKV-UHFFFAOYSA-N 0 0 172.213 0.632 10 0 ACAERN CC[C@](C)(CO)C(=O)NCC(F)F 654849288 409397824 /nfs/dbraw/zinc/39/78/24/409397824.db2.gz WPSIAEAOQBAKPR-MRVPVSSYSA-N 0 0 195.209 0.776 10 0 ACAERN Cn1c(=O)n(CCO)c2ccccc21 59688476 409398043 /nfs/dbraw/zinc/39/80/43/409398043.db2.gz VNQQCPQTKWXFOL-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/42/09/80/409420980.db2.gz CFRFYXVHSMQXLU-LURJTMIESA-N 0 0 197.238 0.586 10 0 ACAERN COc1c(C)ncnc1N(C)CCO 656103829 409421051 /nfs/dbraw/zinc/42/10/51/409421051.db2.gz LQMKNUINUCODAL-UHFFFAOYSA-N 0 0 197.238 0.222 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)N[C@H]1C[C@@H](O)C1 655923384 409421103 /nfs/dbraw/zinc/42/11/03/409421103.db2.gz RYGDSYLWSAIOMJ-MAUMQABQSA-N 0 0 198.266 0.607 10 0 ACAERN Cn1cnc(N2CC=CCC2)cc1=O 656153175 409421855 /nfs/dbraw/zinc/42/18/55/409421855.db2.gz GYJRDDREJGGNRF-UHFFFAOYSA-N 0 0 191.234 0.547 10 0 ACAERN Cn1cnc(NCCCCF)cc1=O 656189800 409421996 /nfs/dbraw/zinc/42/19/96/409421996.db2.gz OXIITERQDZEGFW-UHFFFAOYSA-N 0 0 199.229 0.942 10 0 ACAERN C[C@@H](F)CCNc1cc(=O)n(C)cn1 656192333 409422095 /nfs/dbraw/zinc/42/20/95/409422095.db2.gz PFWJQSAJNKQSLF-SSDOTTSWSA-N 0 0 199.229 0.940 10 0 ACAERN C[C@@H]1CC[C@H]1Nc1cc(=O)n(C)cn1 656188095 409422412 /nfs/dbraw/zinc/42/24/12/409422412.db2.gz IPWZAYBHCQNVHC-HTQZYQBOSA-N 0 0 193.250 0.991 10 0 ACAERN C[C@@H]1CC[C@@H]1Nc1cc(=O)n(C)cn1 656188097 409422452 /nfs/dbraw/zinc/42/24/52/409422452.db2.gz IPWZAYBHCQNVHC-SFYZADRCSA-N 0 0 193.250 0.991 10 0 ACAERN C[C@H](F)CCNc1cc(=O)n(C)cn1 656192334 409422492 /nfs/dbraw/zinc/42/24/92/409422492.db2.gz PFWJQSAJNKQSLF-ZETCQYMHSA-N 0 0 199.229 0.940 10 0 ACAERN Cn1cnc(NCCF)cc1=O 656183384 409422745 /nfs/dbraw/zinc/42/27/45/409422745.db2.gz VWTPDCTXCWEYRS-UHFFFAOYSA-N 0 0 171.175 0.162 10 0 ACAERN C[C@H]1CC[C@@H]1Nc1cc(=O)n(C)cn1 656188098 409422777 /nfs/dbraw/zinc/42/27/77/409422777.db2.gz IPWZAYBHCQNVHC-YUMQZZPRSA-N 0 0 193.250 0.991 10 0 ACAERN C[C@H]1CC[C@H]1Nc1cc(=O)n(C)cn1 656188096 409422842 /nfs/dbraw/zinc/42/28/42/409422842.db2.gz IPWZAYBHCQNVHC-JGVFFNPUSA-N 0 0 193.250 0.991 10 0 ACAERN COCC(=O)N[C@H](C)[C@H]1CCCO1 70226215 409422850 /nfs/dbraw/zinc/42/28/50/409422850.db2.gz KFGTVTGKGLFJTF-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN COCC(=O)NCC[C@H]1CCCO1 70225725 409423062 /nfs/dbraw/zinc/42/30/62/409423062.db2.gz IRXPLPPGQOTAJR-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN COCC(=O)N[C@@H](C)[C@H]1CCCO1 70226214 409423078 /nfs/dbraw/zinc/42/30/78/409423078.db2.gz KFGTVTGKGLFJTF-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN COCC(=O)NCC[C@@H]1CCCO1 70225724 409423258 /nfs/dbraw/zinc/42/32/58/409423258.db2.gz IRXPLPPGQOTAJR-QMMMGPOBSA-N 0 0 187.239 0.318 10 0 ACAERN CS(=O)(=O)NCC[C@H]1CCCO1 70225581 409423289 /nfs/dbraw/zinc/42/32/89/409423289.db2.gz NCVLGHMRTKMHDZ-SSDOTTSWSA-N 0 0 193.268 0.105 10 0 ACAERN CS(=O)(=O)NCC[C@@H]1CCCO1 70225580 409423295 /nfs/dbraw/zinc/42/32/95/409423295.db2.gz NCVLGHMRTKMHDZ-ZETCQYMHSA-N 0 0 193.268 0.105 10 0 ACAERN CCOCC(=O)N(CC)CCOC 70226023 409423474 /nfs/dbraw/zinc/42/34/74/409423474.db2.gz DIALIPCQPOVGCZ-UHFFFAOYSA-N 0 0 189.255 0.518 10 0 ACAERN CO[C@@](C)(CO)CNc1cccnn1 656205404 409423765 /nfs/dbraw/zinc/42/37/65/409423765.db2.gz FLRZWTKFCZXLNT-SECBINFHSA-N 0 0 197.238 0.286 10 0 ACAERN COCC(=O)N[C@H](C)[C@@H]1CCCO1 70226213 409423831 /nfs/dbraw/zinc/42/38/31/409423831.db2.gz KFGTVTGKGLFJTF-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN COCC(=O)N[C@@H](C)[C@@H]1CCCO1 70226212 409423881 /nfs/dbraw/zinc/42/38/81/409423881.db2.gz KFGTVTGKGLFJTF-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CO[C@](C)(CO)CNc1cnccn1 656205263 409424023 /nfs/dbraw/zinc/42/40/23/409424023.db2.gz AQQPYFHPBWEMKR-VIFPVBQESA-N 0 0 197.238 0.286 10 0 ACAERN CO[C@@](C)(CO)CNc1cnccn1 656205262 409424614 /nfs/dbraw/zinc/42/46/14/409424614.db2.gz AQQPYFHPBWEMKR-SECBINFHSA-N 0 0 197.238 0.286 10 0 ACAERN CO[C@](C)(CO)CNc1ccccn1 656205305 409424619 /nfs/dbraw/zinc/42/46/19/409424619.db2.gz BUKKSZQUINYQAV-JTQLQIEISA-N 0 0 196.250 0.891 10 0 ACAERN CO[C@](C)(CO)CNc1ncccn1 656205474 409425231 /nfs/dbraw/zinc/42/52/31/409425231.db2.gz HLHXPEWNNILCIB-VIFPVBQESA-N 0 0 197.238 0.286 10 0 ACAERN CO[C@@](C)(CO)CNc1ncccn1 656205473 409425252 /nfs/dbraw/zinc/42/52/52/409425252.db2.gz HLHXPEWNNILCIB-SECBINFHSA-N 0 0 197.238 0.286 10 0 ACAERN CO[C@@](C)(CO)CNc1ccccn1 656205306 409425274 /nfs/dbraw/zinc/42/52/74/409425274.db2.gz BUKKSZQUINYQAV-SNVBAGLBSA-N 0 0 196.250 0.891 10 0 ACAERN CCCC(=O)NCc1ccnn1C 70226372 409425276 /nfs/dbraw/zinc/42/52/76/409425276.db2.gz PKLSIJLMTIGJLW-UHFFFAOYSA-N 0 0 181.239 0.836 10 0 ACAERN CO[C@](C)(CO)CNc1cccnn1 656205405 409425477 /nfs/dbraw/zinc/42/54/77/409425477.db2.gz FLRZWTKFCZXLNT-VIFPVBQESA-N 0 0 197.238 0.286 10 0 ACAERN CCC(=O)NCCOCCOC 70226740 409425552 /nfs/dbraw/zinc/42/55/52/409425552.db2.gz GAWZLRJLUGPRSN-UHFFFAOYSA-N 0 0 175.228 0.176 10 0 ACAERN COCCCCNC(C)=O 70226890 409425668 /nfs/dbraw/zinc/42/56/68/409425668.db2.gz FTNIQRVMRNLRER-UHFFFAOYSA-N 0 0 145.202 0.549 10 0 ACAERN CC(C)C(=O)N[C@@H](C)C(=O)N(C)C 70226853 409425961 /nfs/dbraw/zinc/42/59/61/409425961.db2.gz HGARXVNSWJPPOT-ZETCQYMHSA-N 0 0 186.255 0.235 10 0 ACAERN CCOCC(=O)NCc1ccnn1C 70226374 409425982 /nfs/dbraw/zinc/42/59/82/409425982.db2.gz MOHHRKSFWFMXIE-UHFFFAOYSA-N 0 0 197.238 0.073 10 0 ACAERN FC1(CN2CCn3nncc3C2)CC1 656267841 409426982 /nfs/dbraw/zinc/42/69/82/409426982.db2.gz LHQBFXVDBGGURZ-UHFFFAOYSA-N 0 0 196.229 0.596 10 0 ACAERN CC1(CN2CCn3nncc3C2)CC1 656268094 409427549 /nfs/dbraw/zinc/42/75/49/409427549.db2.gz XBDXTJNUZGTKCX-UHFFFAOYSA-N 0 0 192.266 0.894 10 0 ACAERN OCCn1cc(-c2nccs2)nn1 656435594 409429345 /nfs/dbraw/zinc/42/93/45/409429345.db2.gz BLIHTPSDMRTPEO-UHFFFAOYSA-N 0 0 196.235 0.394 10 0 ACAERN CCOCc1cn(CCOC)nn1 656443928 409430982 /nfs/dbraw/zinc/43/09/82/409430982.db2.gz FLCVRJVIFSGIQS-UHFFFAOYSA-N 0 0 185.227 0.461 10 0 ACAERN CC(C)Cn1cc(C(=O)N(C)C)nn1 656442790 409431451 /nfs/dbraw/zinc/43/14/51/409431451.db2.gz FTYNRCDTMAWSQD-UHFFFAOYSA-N 0 0 196.254 0.636 10 0 ACAERN CCCCn1cc(C(=O)N(C)C)nn1 656443731 409431742 /nfs/dbraw/zinc/43/17/42/409431742.db2.gz AHWBBQGDMALSTI-UHFFFAOYSA-N 0 0 196.254 0.780 10 0 ACAERN FC1(c2cn(C3CC3)nn2)COC1 656455603 409432889 /nfs/dbraw/zinc/43/28/89/409432889.db2.gz HOLKRYVDIFNFDE-UHFFFAOYSA-N 0 0 183.186 0.808 10 0 ACAERN c1c([C@@H]2COCCN2)nnn1C1CC1 656456026 409433023 /nfs/dbraw/zinc/43/30/23/409433023.db2.gz WAENTNZRCLIQLA-VIFPVBQESA-N 0 0 194.238 0.274 10 0 ACAERN CC(=O)c1cn(-c2ccnn2C)nn1 656456604 409433039 /nfs/dbraw/zinc/43/30/39/409433039.db2.gz FMXMKFSDUPBVEE-UHFFFAOYSA-N 0 0 191.194 0.203 10 0 ACAERN CC(=O)NCc1cn(C2CCC2)nn1 656455268 409433529 /nfs/dbraw/zinc/43/35/29/409433529.db2.gz BGTGMNRCGBLKBB-UHFFFAOYSA-N 0 0 194.238 0.639 10 0 ACAERN CC(C)(C)Cn1cc(CCO)nn1 656454973 409433823 /nfs/dbraw/zinc/43/38/23/409433823.db2.gz UFCNJOHRCNHAKU-UHFFFAOYSA-N 0 0 183.255 0.859 10 0 ACAERN FCCn1cc(C2(F)COC2)nn1 656454356 409433977 /nfs/dbraw/zinc/43/39/77/409433977.db2.gz AGYLDLWPQXVTMB-UHFFFAOYSA-N 0 0 189.165 0.443 10 0 ACAERN c1c([C@H]2COCCN2)nnn1C1CC1 656456025 409434061 /nfs/dbraw/zinc/43/40/61/409434061.db2.gz WAENTNZRCLIQLA-SECBINFHSA-N 0 0 194.238 0.274 10 0 ACAERN NC(=O)C1(n2cc(C3CC3)nn2)CC1 656459468 409434970 /nfs/dbraw/zinc/43/49/70/409434970.db2.gz UVEWWLKVILCAIG-UHFFFAOYSA-N 0 0 192.222 0.130 10 0 ACAERN C/C=C\c1cn(C2(C(N)=O)CC2)nn1 656458507 409435239 /nfs/dbraw/zinc/43/52/39/409435239.db2.gz AHXJQMMLMFKILY-IHWYPQMZSA-N 0 0 192.222 0.286 10 0 ACAERN C/C=C/c1cn(C2(C(N)=O)CC2)nn1 656458508 409435481 /nfs/dbraw/zinc/43/54/81/409435481.db2.gz AHXJQMMLMFKILY-NSCUHMNNSA-N 0 0 192.222 0.286 10 0 ACAERN FC1(c2cn(CC3CC3)nn2)COC1 656464880 409435569 /nfs/dbraw/zinc/43/55/69/409435569.db2.gz UDMYCARWLRPAPN-UHFFFAOYSA-N 0 0 197.213 0.883 10 0 ACAERN C[C@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)[C@@H]1C 656501545 409436874 /nfs/dbraw/zinc/43/68/74/409436874.db2.gz LLBRREQQYCQXKW-JXUBOQSCSA-N 0 0 187.283 0.865 10 0 ACAERN C[C@H]1[C@@H](C)O[C@H](C)C[N@H+]1C[C@@H](C)O 656501542 409437053 /nfs/dbraw/zinc/43/70/53/409437053.db2.gz LLBRREQQYCQXKW-DOLQZWNJSA-N 0 0 187.283 0.865 10 0 ACAERN C[C@H](O)C[N@@H+]1C[C@@H](C)O[C@H](C)[C@H]1C 656501548 409437262 /nfs/dbraw/zinc/43/72/62/409437262.db2.gz LLBRREQQYCQXKW-SGIHWFKDSA-N 0 0 187.283 0.865 10 0 ACAERN C[C@@H]1O[C@H](C)C[N@@H+](C[C@@H](C)O)[C@@H]1C 656501546 409437417 /nfs/dbraw/zinc/43/74/17/409437417.db2.gz LLBRREQQYCQXKW-KYXWUPHJSA-N 0 0 187.283 0.865 10 0 ACAERN C[C@H](O)C[N@@H+]1C[C@@H](C)O[C@H](C)[C@@H]1C 656501547 409437485 /nfs/dbraw/zinc/43/74/85/409437485.db2.gz LLBRREQQYCQXKW-QCLAVDOMSA-N 0 0 187.283 0.865 10 0 ACAERN C[C@@H]1O[C@H](C)C[N@@H+](C[C@@H](C)O)[C@H]1C 656501543 409437795 /nfs/dbraw/zinc/43/77/95/409437795.db2.gz LLBRREQQYCQXKW-IMSYWVGJSA-N 0 0 187.283 0.865 10 0 ACAERN CCc1onc(C)c1C(=O)NCCO 656495007 409437990 /nfs/dbraw/zinc/43/79/90/409437990.db2.gz MXJUKWFWODDLSV-UHFFFAOYSA-N 0 0 198.222 0.268 10 0 ACAERN C[C@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)[C@H]1C 656501544 409438220 /nfs/dbraw/zinc/43/82/20/409438220.db2.gz LLBRREQQYCQXKW-JLIMGVALSA-N 0 0 187.283 0.865 10 0 ACAERN C[C@@H](O)C[N@@H+]1C[C@@H](C)O[C@H](C)[C@H]1C 656501549 409438471 /nfs/dbraw/zinc/43/84/71/409438471.db2.gz LLBRREQQYCQXKW-ZYUZMQFOSA-N 0 0 187.283 0.865 10 0 ACAERN CNC(=O)N1CC[C@H](O)C(F)(F)C1 656543707 409441346 /nfs/dbraw/zinc/44/13/46/409441346.db2.gz GJHDLVFOSXBQAG-YFKPBYRVSA-N 0 0 194.181 0.028 10 0 ACAERN CC[C@@H](COCC1CC1)NC(N)=O 656538868 409439117 /nfs/dbraw/zinc/43/91/17/409439117.db2.gz JTONCRBNQICCCT-QMMMGPOBSA-N 0 0 186.255 0.860 10 0 ACAERN COC1CC(CCNC(N)=O)C1 656537681 409439212 /nfs/dbraw/zinc/43/92/12/409439212.db2.gz LNJISKIRFUMBGT-UHFFFAOYSA-N 0 0 172.228 0.470 10 0 ACAERN O=C(NC1CC1)N[C@@H](CO)C1CCC1 656539219 409439230 /nfs/dbraw/zinc/43/92/30/409439230.db2.gz MPTHFEMCOSCDPV-VIFPVBQESA-N 0 0 198.266 0.609 10 0 ACAERN C[C@@H](CNC(N)=O)c1ccccn1 656536700 409439344 /nfs/dbraw/zinc/43/93/44/409439344.db2.gz RDNMRSVCHXEGSS-ZETCQYMHSA-N 0 0 179.223 0.853 10 0 ACAERN CC[C@H](COCC1CC1)NC(N)=O 656538865 409439360 /nfs/dbraw/zinc/43/93/60/409439360.db2.gz JTONCRBNQICCCT-MRVPVSSYSA-N 0 0 186.255 0.860 10 0 ACAERN CNC(=O)NC[C@@H]1CC[N@@H+]1C(C)(C)C 656537761 409439487 /nfs/dbraw/zinc/43/94/87/409439487.db2.gz NTTMNTKIRYWNOU-QMMMGPOBSA-N 0 0 199.298 0.788 10 0 ACAERN CSCC(=O)N[C@H](C)CCCO 87361058 409439829 /nfs/dbraw/zinc/43/98/29/409439829.db2.gz HXKAFWUNMFFIBV-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN O=C(NC1CC1)N[C@H](CO)C1CCC1 656539218 409440072 /nfs/dbraw/zinc/44/00/72/409440072.db2.gz MPTHFEMCOSCDPV-SECBINFHSA-N 0 0 198.266 0.609 10 0 ACAERN CNC(=O)NC[C@H]1CC[N@@H+]1C(C)(C)C 656537760 409440159 /nfs/dbraw/zinc/44/01/59/409440159.db2.gz NTTMNTKIRYWNOU-MRVPVSSYSA-N 0 0 199.298 0.788 10 0 ACAERN C[C@H](CNC(N)=O)c1ccccn1 656536699 409440232 /nfs/dbraw/zinc/44/02/32/409440232.db2.gz RDNMRSVCHXEGSS-SSDOTTSWSA-N 0 0 179.223 0.853 10 0 ACAERN CSCC(=O)N[C@@H](C)CCCO 87361057 409440306 /nfs/dbraw/zinc/44/03/06/409440306.db2.gz HXKAFWUNMFFIBV-ZETCQYMHSA-N 0 0 191.296 0.627 10 0 ACAERN CNC(=O)NCCC1CC(OC)C1 656538345 409440344 /nfs/dbraw/zinc/44/03/44/409440344.db2.gz VYRUMRJGNFNBAQ-UHFFFAOYSA-N 0 0 186.255 0.731 10 0 ACAERN NC(=O)N1CCC[C@](O)(C2CC2)C1 656547664 409441224 /nfs/dbraw/zinc/44/12/24/409441224.db2.gz JSKIWDINILSFOG-SECBINFHSA-N 0 0 184.239 0.302 10 0 ACAERN C[C@]12COC[C@@]1(C)CN(C(N)=O)C2 656544553 409441260 /nfs/dbraw/zinc/44/12/60/409441260.db2.gz AXSGCMPEQFLXSU-DTORHVGOSA-N 0 0 184.239 0.424 10 0 ACAERN CNC(=O)N1CC[C@@H](O)C(F)(F)C1 656543706 409441277 /nfs/dbraw/zinc/44/12/77/409441277.db2.gz GJHDLVFOSXBQAG-RXMQYKEDSA-N 0 0 194.181 0.028 10 0 ACAERN CNC(=O)N1CCC[C@](O)(C2CC2)C1 656548634 409441399 /nfs/dbraw/zinc/44/13/99/409441399.db2.gz WIKWTMRHIPPRRE-SNVBAGLBSA-N 0 0 198.266 0.563 10 0 ACAERN CNC(=O)NCCc1cnccc1C 656544348 409441495 /nfs/dbraw/zinc/44/14/95/409441495.db2.gz YVOVZMIQFKPSBQ-UHFFFAOYSA-N 0 0 193.250 0.862 10 0 ACAERN CNC(=O)NCCO[C@H]1CC1(F)F 656546689 409441517 /nfs/dbraw/zinc/44/15/17/409441517.db2.gz YBCOGFKOEDJHPD-YFKPBYRVSA-N 0 0 194.181 0.340 10 0 ACAERN COc1ccnc(CNC(N)=O)c1F 656549215 409441538 /nfs/dbraw/zinc/44/15/38/409441538.db2.gz DWGSQHIGMDCXIH-UHFFFAOYSA-N 0 0 199.185 0.398 10 0 ACAERN CCNC(=O)N[C@H](CO)C1CCC1 656540174 409441547 /nfs/dbraw/zinc/44/15/47/409441547.db2.gz YMWKEAZYAFJYRH-MRVPVSSYSA-N 0 0 186.255 0.467 10 0 ACAERN CCNC(=O)N[C@@H](CO)C1CCC1 656540175 409441551 /nfs/dbraw/zinc/44/15/51/409441551.db2.gz YMWKEAZYAFJYRH-QMMMGPOBSA-N 0 0 186.255 0.467 10 0 ACAERN CCO[C@H]1C[C@H](NC(=O)NC)C1 656544813 409441562 /nfs/dbraw/zinc/44/15/62/409441562.db2.gz FWTKSBGNZAXPTN-LJGSYFOKSA-N 0 0 172.228 0.483 10 0 ACAERN NC(=O)NCCO[C@H]1CC1(F)F 656545975 409441582 /nfs/dbraw/zinc/44/15/82/409441582.db2.gz KDQZRMPEEJQNHD-BYPYZUCNSA-N 0 0 180.154 0.079 10 0 ACAERN CCNC(=O)N[C@H]1C[C@H](OCC)C1 656544560 409441585 /nfs/dbraw/zinc/44/15/85/409441585.db2.gz AZXFVKRLYXTXMZ-ZKCHVHJHSA-N 0 0 186.255 0.873 10 0 ACAERN CCNC(=O)N1CC(CCOC)C1 656539982 409441603 /nfs/dbraw/zinc/44/16/03/409441603.db2.gz BAZHBFGQEBVOJA-UHFFFAOYSA-N 0 0 186.255 0.684 10 0 ACAERN Cc1ccncc1CCNC(N)=O 656544392 409441648 /nfs/dbraw/zinc/44/16/48/409441648.db2.gz ZBXHWZPYXIJQTM-UHFFFAOYSA-N 0 0 179.223 0.601 10 0 ACAERN NC(=O)NCCO[C@@H]1CC1(F)F 656545976 409441696 /nfs/dbraw/zinc/44/16/96/409441696.db2.gz KDQZRMPEEJQNHD-SCSAIBSYSA-N 0 0 180.154 0.079 10 0 ACAERN CNC(=O)N1C[C@@]2(C)COC[C@@]2(C)C1 656544747 409441714 /nfs/dbraw/zinc/44/17/14/409441714.db2.gz CYLCSZLKZKPQOH-AOOOYVTPSA-N 0 0 198.266 0.684 10 0 ACAERN CNC(=O)N1CC(CCOC)C1 656540834 409441749 /nfs/dbraw/zinc/44/17/49/409441749.db2.gz TXEICNHQZILODU-UHFFFAOYSA-N 0 0 172.228 0.294 10 0 ACAERN CNC(=O)NCCO[C@@H]1CC1(F)F 656546688 409441890 /nfs/dbraw/zinc/44/18/90/409441890.db2.gz YBCOGFKOEDJHPD-RXMQYKEDSA-N 0 0 194.181 0.340 10 0 ACAERN NC(=O)N1CCC[C@@](O)(C2CC2)C1 656547665 409441775 /nfs/dbraw/zinc/44/17/75/409441775.db2.gz JSKIWDINILSFOG-VIFPVBQESA-N 0 0 184.239 0.302 10 0 ACAERN CNC(=O)N1CCC[C@@](O)(C2CC2)C1 656548633 409441853 /nfs/dbraw/zinc/44/18/53/409441853.db2.gz WIKWTMRHIPPRRE-JTQLQIEISA-N 0 0 198.266 0.563 10 0 ACAERN CCO[C@H]1C[C@H](NC(N)=O)C1 656546044 409441939 /nfs/dbraw/zinc/44/19/39/409441939.db2.gz RUVDMWKGKULYHB-IZLXSQMJSA-N 0 0 158.201 0.222 10 0 ACAERN Cc1noc([C@@H](N)COC(C)C)n1 656559715 409442718 /nfs/dbraw/zinc/44/27/18/409442718.db2.gz WKFVZKGVWORUDE-ZETCQYMHSA-N 0 0 185.227 0.803 10 0 ACAERN CNC(=O)N1C[C@@H]2COC[C@]2(C)C1 656551133 409442732 /nfs/dbraw/zinc/44/27/32/409442732.db2.gz HCQXBHQBXBFISD-APPZFPTMSA-N 0 0 184.239 0.294 10 0 ACAERN CCNC(=O)N1C[C@@H]2COC[C@]2(C)C1 656551316 409442820 /nfs/dbraw/zinc/44/28/20/409442820.db2.gz IXCAWUCRBLFVJB-SCZZXKLOSA-N 0 0 198.266 0.684 10 0 ACAERN CC(C)NC(=O)N1CC[C@@]2(O)C[C@H]2C1 656551506 409442932 /nfs/dbraw/zinc/44/29/32/409442932.db2.gz LRCUYRDZTRGFHK-WCBMZHEXSA-N 0 0 198.266 0.561 10 0 ACAERN CCNC(=O)N1C[C@@H]2COC[C@@]2(C)C1 656551315 409442937 /nfs/dbraw/zinc/44/29/37/409442937.db2.gz IXCAWUCRBLFVJB-PSASIEDQSA-N 0 0 198.266 0.684 10 0 ACAERN CCNC(=O)N[C@@H]1C[C@H](O)C12CCC2 656553070 409443074 /nfs/dbraw/zinc/44/30/74/409443074.db2.gz XAMXBSSOSBQNGO-SFYZADRCSA-N 0 0 198.266 0.609 10 0 ACAERN CNC(=O)N[C@H]1C[C@H](O)C12CCC2 656551273 409443093 /nfs/dbraw/zinc/44/30/93/409443093.db2.gz CHVUSICJFJWKAU-BQBZGAKWSA-N 0 0 184.239 0.219 10 0 ACAERN NC(=O)NCC(O)(C1CC1)C1CC1 656552608 409443112 /nfs/dbraw/zinc/44/31/12/409443112.db2.gz SXBLSWSDQSSNRQ-UHFFFAOYSA-N 0 0 184.239 0.206 10 0 ACAERN CNC(=O)NCC(O)(C1CC1)C1CC1 656551700 409443204 /nfs/dbraw/zinc/44/32/04/409443204.db2.gz GJCQVJWYTXCATE-UHFFFAOYSA-N 0 0 198.266 0.467 10 0 ACAERN CNC(=O)N[C@@H]1C[C@H](O)C12CCC2 656551276 409443335 /nfs/dbraw/zinc/44/33/35/409443335.db2.gz CHVUSICJFJWKAU-RQJHMYQMSA-N 0 0 184.239 0.219 10 0 ACAERN CCNC(=O)N1CC[C@@]2(O)C[C@H]2C1 656551051 409443480 /nfs/dbraw/zinc/44/34/80/409443480.db2.gz DGHVFFRTGRUEKS-IONNQARKSA-N 0 0 184.239 0.173 10 0 ACAERN CCNC(=O)N[C@H]1C[C@@H](O)C12CCC2 656553069 409443486 /nfs/dbraw/zinc/44/34/86/409443486.db2.gz XAMXBSSOSBQNGO-JGVFFNPUSA-N 0 0 198.266 0.609 10 0 ACAERN CNC(=O)NCCc1cncc(C)n1 656553962 409443514 /nfs/dbraw/zinc/44/35/14/409443514.db2.gz RPGTZAYVKASOSM-UHFFFAOYSA-N 0 0 194.238 0.257 10 0 ACAERN CNC(=O)N1C[C@@H]2COC[C@@]2(C)C1 656551136 409443597 /nfs/dbraw/zinc/44/35/97/409443597.db2.gz HCQXBHQBXBFISD-VXNVDRBHSA-N 0 0 184.239 0.294 10 0 ACAERN CNC(=O)N[C@H]1C[C@@H](O)C12CCC2 656551274 409443601 /nfs/dbraw/zinc/44/36/01/409443601.db2.gz CHVUSICJFJWKAU-NKWVEPMBSA-N 0 0 184.239 0.219 10 0 ACAERN CCNC(=O)N1C[C@H]2COC[C@]2(C)C1 656551318 409443719 /nfs/dbraw/zinc/44/37/19/409443719.db2.gz IXCAWUCRBLFVJB-WPRPVWTQSA-N 0 0 198.266 0.684 10 0 ACAERN CNC(=O)N1C[C@H]2COC[C@]2(C)C1 656551134 409443723 /nfs/dbraw/zinc/44/37/23/409443723.db2.gz HCQXBHQBXBFISD-CBAPKCEASA-N 0 0 184.239 0.294 10 0 ACAERN CCNC(=O)N[C@H]1C[C@H](O)C12CCC2 656553071 409443774 /nfs/dbraw/zinc/44/37/74/409443774.db2.gz XAMXBSSOSBQNGO-YUMQZZPRSA-N 0 0 198.266 0.609 10 0 ACAERN CNC(=O)N[C@@H]1C[C@@H](O)C12CCC2 656551275 409443784 /nfs/dbraw/zinc/44/37/84/409443784.db2.gz CHVUSICJFJWKAU-RNFRBKRXSA-N 0 0 184.239 0.219 10 0 ACAERN CNC(=O)N1C[C@H]2COC[C@@]2(C)C1 656551135 409443821 /nfs/dbraw/zinc/44/38/21/409443821.db2.gz HCQXBHQBXBFISD-IONNQARKSA-N 0 0 184.239 0.294 10 0 ACAERN CCNC(=O)N1C[C@H]2COC[C@@]2(C)C1 656551317 409443833 /nfs/dbraw/zinc/44/38/33/409443833.db2.gz IXCAWUCRBLFVJB-WCBMZHEXSA-N 0 0 198.266 0.684 10 0 ACAERN CCNC(=O)N[C@@H]1C[C@@H](O)C12CCC2 656553068 409443853 /nfs/dbraw/zinc/44/38/53/409443853.db2.gz XAMXBSSOSBQNGO-HTQZYQBOSA-N 0 0 198.266 0.609 10 0 ACAERN CCOC1CN(Cc2cn[nH]c2)C1 656657752 409444587 /nfs/dbraw/zinc/44/45/87/409444587.db2.gz UGWHPYSCFMGRGI-UHFFFAOYSA-N 0 0 181.239 0.630 10 0 ACAERN CCn1ccc(N[C@H]2CCNC2=O)n1 656661478 409444894 /nfs/dbraw/zinc/44/48/94/409444894.db2.gz RLFUTEGXNVGBCH-ZETCQYMHSA-N 0 0 194.238 0.203 10 0 ACAERN CCn1ccc(N[C@@H]2CCNC2=O)n1 656661477 409445169 /nfs/dbraw/zinc/44/51/69/409445169.db2.gz RLFUTEGXNVGBCH-SSDOTTSWSA-N 0 0 194.238 0.203 10 0 ACAERN COC1(C)CN(Cc2cocn2)C1 656621159 409445644 /nfs/dbraw/zinc/44/56/44/409445644.db2.gz BBLWJOWQKVWQKR-UHFFFAOYSA-N 0 0 182.223 0.895 10 0 ACAERN COC1(C)CN(Cc2cn[nH]c2)C1 656622460 409445897 /nfs/dbraw/zinc/44/58/97/409445897.db2.gz CDOACOAGJDNYJS-UHFFFAOYSA-N 0 0 181.239 0.630 10 0 ACAERN CCOC1CN(Cc2nccn2C)C1 656657958 409446016 /nfs/dbraw/zinc/44/60/16/409446016.db2.gz UJXSAROSMONESJ-UHFFFAOYSA-N 0 0 195.266 0.641 10 0 ACAERN Oc1cc[nH]c1 101025275 409446141 /nfs/dbraw/zinc/44/61/41/409446141.db2.gz ZPOROQKDAPEMOL-UHFFFAOYSA-N 0 0 83.090 0.720 10 0 ACAERN CC1=C2NC[C@H](C)N=C2N(C)N1 101244557 409446815 /nfs/dbraw/zinc/44/68/15/409446815.db2.gz CMWOKVJXKOXCKM-YFKPBYRVSA-N 0 0 166.228 0.058 10 0 in-vitro ACAERN CC1=C2NC[C@@H](C)N=C2N(C)N1 101244554 409446860 /nfs/dbraw/zinc/44/68/60/409446860.db2.gz CMWOKVJXKOXCKM-RXMQYKEDSA-N 0 0 166.228 0.058 10 0 in-vitro ACAERN C[C@H]1CCCCN1c1c(O)c(=O)c1=O 101403844 409447513 /nfs/dbraw/zinc/44/75/13/409447513.db2.gz OVIFDGTURGFLIN-LURJTMIESA-N 0 0 195.218 0.367 10 0 ACAERN CCC(C)(C)Nc1c(O)c(=O)c1=O 101568633 409447528 /nfs/dbraw/zinc/44/75/28/409447528.db2.gz MIHYQSIBFQEETC-UHFFFAOYSA-N 0 0 183.207 0.589 10 0 ACAERN O=c1c(O)c(N2CCCCCC2)c1=O 101401448 409447576 /nfs/dbraw/zinc/44/75/76/409447576.db2.gz ODVURYRGEDWUKC-UHFFFAOYSA-N 0 0 195.218 0.369 10 0 ACAERN C[C@@H]1CCCCN1c1c(O)c(=O)c1=O 101403843 409447658 /nfs/dbraw/zinc/44/76/58/409447658.db2.gz OVIFDGTURGFLIN-ZCFIWIBFSA-N 0 0 195.218 0.367 10 0 ACAERN CC[C@H](O)CC(=O)N1CCCC1 101718276 409448263 /nfs/dbraw/zinc/44/82/63/409448263.db2.gz RNHXWPJLGAYMSN-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN CC[C@@H](O)CC(=O)N1CCCC1 101718280 409448271 /nfs/dbraw/zinc/44/82/71/409448271.db2.gz RNHXWPJLGAYMSN-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN Cc1noc(Cc2ccon2)n1 656749875 409448450 /nfs/dbraw/zinc/44/84/50/409448450.db2.gz UZMQKTJZSSNPRW-UHFFFAOYSA-N 0 0 165.152 0.957 10 0 ACAERN COCc1noc(Cc2ccon2)n1 656747696 409448630 /nfs/dbraw/zinc/44/86/30/409448630.db2.gz SQDZCNZOEOBAGW-UHFFFAOYSA-N 0 0 195.178 0.795 10 0 ACAERN Cc1cnn(C)c1NS(C)(=O)=O 656738098 409449090 /nfs/dbraw/zinc/44/90/90/409449090.db2.gz GBESYLSSAJOCLC-UHFFFAOYSA-N 0 0 189.240 0.100 10 0 ACAERN CNC(=O)C1CN(CC2(F)CC2)C1 656742995 409449153 /nfs/dbraw/zinc/44/91/53/409449153.db2.gz TVRCELGBWVVRJA-UHFFFAOYSA-N 0 0 186.230 0.166 10 0 ACAERN O=C([O-])C12CC(C[N@@H+]1CCCF)C2 656759295 409450071 /nfs/dbraw/zinc/45/00/71/409450071.db2.gz BHVGZOORAFWJSP-UHFFFAOYSA-N 0 0 187.214 0.895 10 0 ACAERN CCc1nnc(NCc2cn[nH]c2)o1 656775962 409450310 /nfs/dbraw/zinc/45/03/10/409450310.db2.gz ATMJKIIWYZAKDU-UHFFFAOYSA-N 0 0 193.210 0.967 10 0 ACAERN O=C([O-])C12CC(C[N@H+]1CCCCO)C2 656759940 409450547 /nfs/dbraw/zinc/45/05/47/409450547.db2.gz MBQWBMFCTIQFGO-UHFFFAOYSA-N 0 0 199.250 0.308 10 0 ACAERN Cc1nc(NCc2cn[nH]c2)n[nH]1 656772127 409450773 /nfs/dbraw/zinc/45/07/73/409450773.db2.gz CNNFPBQOMSZXQK-UHFFFAOYSA-N 0 0 178.199 0.448 10 0 ACAERN C[C@@H](CO)C[N@@H+]1CC2CC1(C(=O)[O-])C2 656761507 409450858 /nfs/dbraw/zinc/45/08/58/409450858.db2.gz VOWFANJNLXYOOC-ZNFPMYQNSA-N 0 0 199.250 0.164 10 0 ACAERN C[C@H](CO)C[N@@H+]1CC2CC1(C(=O)[O-])C2 656761504 409451118 /nfs/dbraw/zinc/45/11/18/409451118.db2.gz VOWFANJNLXYOOC-JEUQWKINSA-N 0 0 199.250 0.164 10 0 ACAERN COCC1(O)CN(CC2(F)CC2)C1 656816135 409452884 /nfs/dbraw/zinc/45/28/84/409452884.db2.gz ZKJGHZFEKKEZSF-UHFFFAOYSA-N 0 0 189.230 0.182 10 0 ACAERN NNc1ccc2c(c1)C(=O)NCC2 104541435 409453578 /nfs/dbraw/zinc/45/35/78/409453578.db2.gz SWMHZKSKLZOJJB-UHFFFAOYSA-N 0 0 177.207 0.258 10 0 ACAERN CC(C)n1cnc(CO)c1 104400969 409453647 /nfs/dbraw/zinc/45/36/47/409453647.db2.gz JNMJOYZNBDRVDG-UHFFFAOYSA-N 0 0 140.186 0.956 10 0 ACAERN CC(C)NC(=O)c1ncccc1N 104463314 409453718 /nfs/dbraw/zinc/45/37/18/409453718.db2.gz QSAIIPBYZMYEEB-UHFFFAOYSA-N 0 0 179.223 0.802 10 0 ACAERN COC(=O)[C@H](Cc1ccccc1)NN 104537004 409453822 /nfs/dbraw/zinc/45/38/22/409453822.db2.gz VGRUCXOHFIEYHQ-VIFPVBQESA-N 0 0 194.234 0.234 10 0 ACAERN CCC(=O)NCCc1cnc(C)cn1 657008748 409456395 /nfs/dbraw/zinc/45/63/95/409456395.db2.gz BUIQEFKABYTOEB-UHFFFAOYSA-N 0 0 193.250 0.854 10 0 ACAERN CC(=O)N[C@H](C)Cc1cnn(C)c1 657004954 409454159 /nfs/dbraw/zinc/45/41/59/409454159.db2.gz FCOWJRFJXNYTAS-SSDOTTSWSA-N 0 0 181.239 0.487 10 0 ACAERN CC(=O)NCC1(CF)CCOCC1 657001933 409454215 /nfs/dbraw/zinc/45/42/15/409454215.db2.gz MPGCGAYEYYNZPU-UHFFFAOYSA-N 0 0 189.230 0.889 10 0 ACAERN CC(=O)NCc1nnc(C2CC2)[nH]1 656998896 409454226 /nfs/dbraw/zinc/45/42/26/409454226.db2.gz GYNLLZCWCZLBGB-UHFFFAOYSA-N 0 0 180.211 0.318 10 0 ACAERN CO[C@@H]1COCC[C@H]1CNC(C)=O 657002185 409454261 /nfs/dbraw/zinc/45/42/61/409454261.db2.gz DKYPKCDQOAEIFK-DTWKUNHWSA-N 0 0 187.239 0.174 10 0 ACAERN CO[C@H]1COCC[C@@H]1CNC(C)=O 657002184 409454312 /nfs/dbraw/zinc/45/43/12/409454312.db2.gz DKYPKCDQOAEIFK-BDAKNGLRSA-N 0 0 187.239 0.174 10 0 ACAERN CO[C@@H]1COCC[C@@H]1CNC(C)=O 657002187 409454413 /nfs/dbraw/zinc/45/44/13/409454413.db2.gz DKYPKCDQOAEIFK-RKDXNWHRSA-N 0 0 187.239 0.174 10 0 ACAERN C[C@H]1CC(=O)N[C@H](C)C1 104619449 409454460 /nfs/dbraw/zinc/45/44/60/409454460.db2.gz FPAUAYUDQVPBDE-PHDIDXHHSA-N 0 0 127.187 0.921 10 0 ACAERN 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OLBUPIROIIWBCY-SECBINFHSA-N 0 0 184.239 0.853 10 0 ACAERN CO[C@@H](Cn1ccnc1)[C@H]1CCOC1 657255693 409462704 /nfs/dbraw/zinc/46/27/04/409462704.db2.gz PJLPVMVWBCVAMD-UWVGGRQHSA-N 0 0 196.250 0.935 10 0 ACAERN CO[C@H](Cn1nnnc1C)C1CCC1 657252323 409462707 /nfs/dbraw/zinc/46/27/07/409462707.db2.gz YTCXUQDVUQWWNW-SECBINFHSA-N 0 0 196.254 0.797 10 0 ACAERN CO[C@@H](Cn1ccnc1)[C@@H]1CCOC1 657255695 409462740 /nfs/dbraw/zinc/46/27/40/409462740.db2.gz PJLPVMVWBCVAMD-ZJUUUORDSA-N 0 0 196.250 0.935 10 0 ACAERN Cc1nnnn1Cc1cncs1 657251768 409462790 /nfs/dbraw/zinc/46/27/90/409462790.db2.gz LYLORDCOCSGRHC-UHFFFAOYSA-N 0 0 181.224 0.486 10 0 ACAERN COC[C@H](Cn1ccnc1C)OC 657255664 409462826 /nfs/dbraw/zinc/46/28/26/409462826.db2.gz OLBUPIROIIWBCY-VIFPVBQESA-N 0 0 184.239 0.853 10 0 ACAERN CO[C@H](Cn1ccnc1)[C@H]1CCOC1 657255694 409462930 /nfs/dbraw/zinc/46/29/30/409462930.db2.gz PJLPVMVWBCVAMD-VHSXEESVSA-N 0 0 196.250 0.935 10 0 ACAERN CO[C@H](Cn1ccnc1)[C@@H]1CCOC1 657255692 409462941 /nfs/dbraw/zinc/46/29/41/409462941.db2.gz PJLPVMVWBCVAMD-NXEZZACHSA-N 0 0 196.250 0.935 10 0 ACAERN O=C1CCC(=O)N1Cc1cccnc1 112985179 409462960 /nfs/dbraw/zinc/46/29/60/409462960.db2.gz CRKPSTBTWRKXKZ-UHFFFAOYSA-N 0 0 190.202 0.731 10 0 ACAERN CO[C@@H](Cn1nnnc1C)C1CCC1 657252324 409463074 /nfs/dbraw/zinc/46/30/74/409463074.db2.gz YTCXUQDVUQWWNW-VIFPVBQESA-N 0 0 196.254 0.797 10 0 ACAERN Cn1ncn(Cc2cncs2)c1=O 657254812 409463158 /nfs/dbraw/zinc/46/31/58/409463158.db2.gz ITNVCPAYNVZJHH-UHFFFAOYSA-N 0 0 196.235 0.087 10 0 ACAERN COc1cc(CC(N)=O)ccn1 113848741 409463513 /nfs/dbraw/zinc/46/35/13/409463513.db2.gz YIXCFOFSDZQCSO-UHFFFAOYSA-N 0 0 166.180 0.118 10 0 ACAERN Cc1nn(CCCF)c(=O)o1 657278236 409463570 /nfs/dbraw/zinc/46/35/70/409463570.db2.gz AZEAGIKSLVQQIT-UHFFFAOYSA-N 0 0 160.148 0.504 10 0 ACAERN CC(=O)CCCn1nc(C)oc1=O 657278180 409463659 /nfs/dbraw/zinc/46/36/59/409463659.db2.gz DADNDABIMWHVHR-UHFFFAOYSA-N 0 0 184.195 0.514 10 0 ACAERN CC[N@@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] 114307521 409463727 /nfs/dbraw/zinc/46/37/27/409463727.db2.gz VNSFRNQGPLODIO-BQBZGAKWSA-N 0 0 157.213 0.944 10 0 ACAERN CO[C@@H](Cn1ccnn1)[C@H]1CCOC1 657260206 409463749 /nfs/dbraw/zinc/46/37/49/409463749.db2.gz KTBSTFWMVICHRB-IUCAKERBSA-N 0 0 197.238 0.330 10 0 ACAERN Cc1nn(CCCCCO)c(=O)o1 657278204 409463825 /nfs/dbraw/zinc/46/38/25/409463825.db2.gz ADEZTHANELICBK-UHFFFAOYSA-N 0 0 186.211 0.307 10 0 ACAERN Cc1nn(CCF)c(=O)o1 657278284 409463983 /nfs/dbraw/zinc/46/39/83/409463983.db2.gz DCFPPZNEIJTFLC-UHFFFAOYSA-N 0 0 146.121 0.114 10 0 ACAERN CCOCn1nc(C)oc1=O 657278286 409464297 /nfs/dbraw/zinc/46/42/97/409464297.db2.gz DEHXILQDDVOCDZ-UHFFFAOYSA-N 0 0 158.157 0.139 10 0 ACAERN CC(=O)CCCCn1nc(C)oc1=O 657278169 409464426 /nfs/dbraw/zinc/46/44/26/409464426.db2.gz CKTJXZUHXQLZIS-UHFFFAOYSA-N 0 0 198.222 0.904 10 0 ACAERN CO[C@H](Cn1ccnn1)[C@H]1CCOC1 657260205 409464593 /nfs/dbraw/zinc/46/45/93/409464593.db2.gz KTBSTFWMVICHRB-DTWKUNHWSA-N 0 0 197.238 0.330 10 0 ACAERN C[C@@H](NC(=O)CC(N)=O)C(C)(C)C 118728325 409464665 /nfs/dbraw/zinc/46/46/65/409464665.db2.gz HBDGIXFUUPOVMU-ZCFIWIBFSA-N 0 0 186.255 0.413 10 0 ACAERN CO[C@@H](Cn1ccnn1)[C@@H]1CCOC1 657260204 409464745 /nfs/dbraw/zinc/46/47/45/409464745.db2.gz KTBSTFWMVICHRB-BDAKNGLRSA-N 0 0 197.238 0.330 10 0 ACAERN CO[C@H](Cn1ccnn1)[C@@H]1CCOC1 657260207 409464793 /nfs/dbraw/zinc/46/47/93/409464793.db2.gz KTBSTFWMVICHRB-RKDXNWHRSA-N 0 0 197.238 0.330 10 0 ACAERN CCCCN1CN(C)C(=O)[C@@H]1C 118627425 409464854 /nfs/dbraw/zinc/46/48/54/409464854.db2.gz RIJYYABCYQBQKK-QMMMGPOBSA-N 0 0 170.256 0.907 10 0 ACAERN CCCCN1CN(C)C(=O)[C@H]1C 118627427 409464933 /nfs/dbraw/zinc/46/49/33/409464933.db2.gz RIJYYABCYQBQKK-MRVPVSSYSA-N 0 0 170.256 0.907 10 0 ACAERN CNC(=O)c1[nH]ncc1C(F)(F)F 118725679 409465071 /nfs/dbraw/zinc/46/50/71/409465071.db2.gz WKZILJXYLVXXSC-UHFFFAOYSA-N 0 0 193.128 0.788 10 0 ACAERN CNC(=O)c1c(OC)ccnc1OC 116457468 409465156 /nfs/dbraw/zinc/46/51/56/409465156.db2.gz CBIYJPNMIXBSCT-UHFFFAOYSA-N 0 0 196.206 0.458 10 0 ACAERN CCC(=O)CCCn1nc(C)oc1=O 657279213 409465217 /nfs/dbraw/zinc/46/52/17/409465217.db2.gz QCNUAOIHBBZWTN-UHFFFAOYSA-N 0 0 198.222 0.904 10 0 ACAERN Cc1nn(CCn2ccnc2)c(=O)o1 657278836 409465257 /nfs/dbraw/zinc/46/52/57/409465257.db2.gz JWHXZAVTAWIBBY-UHFFFAOYSA-N 0 0 194.194 0.041 10 0 ACAERN CC(=O)[C@@H](C)CCn1nc(C)oc1=O 657278752 409465274 /nfs/dbraw/zinc/46/52/74/409465274.db2.gz FQENPQTYFBLKKE-LURJTMIESA-N 0 0 198.222 0.760 10 0 ACAERN Cc1nn(COC2CCC2)c(=O)o1 657278541 409465278 /nfs/dbraw/zinc/46/52/78/409465278.db2.gz CYZVLXXXKWJKQN-UHFFFAOYSA-N 0 0 184.195 0.671 10 0 ACAERN CCOC1CC(n2nc(C)oc2=O)C1 657279863 409465408 /nfs/dbraw/zinc/46/54/08/409465408.db2.gz VQUGGYSKOAUAJG-UHFFFAOYSA-N 0 0 198.222 0.885 10 0 ACAERN Cc1nn(Cc2cncs2)c(=O)o1 657278572 409465463 /nfs/dbraw/zinc/46/54/63/409465463.db2.gz DUHFASHBUZIMFJ-UHFFFAOYSA-N 0 0 197.219 0.650 10 0 ACAERN Cc1nn([C@H]2CCOC2)c(=O)o1 657279881 409465500 /nfs/dbraw/zinc/46/55/00/409465500.db2.gz WMEDXVKOTLKXET-LURJTMIESA-N 0 0 170.168 0.106 10 0 ACAERN CC[C@H](C)C(=O)Cn1nc(C)oc1=O 657279713 409465543 /nfs/dbraw/zinc/46/55/43/409465543.db2.gz ZKAAXEGFJUJOJA-LURJTMIESA-N 0 0 198.222 0.760 10 0 ACAERN CCC[C@@H](O)Cn1nc(C)oc1=O 657278542 409465555 /nfs/dbraw/zinc/46/55/55/409465555.db2.gz DBWUUVTUXMRVLW-SSDOTTSWSA-N 0 0 186.211 0.306 10 0 ACAERN Cc1nn([C@@H]2COC(C)(C)C2)c(=O)o1 657279328 409465578 /nfs/dbraw/zinc/46/55/78/409465578.db2.gz MJSIZZSEZBPAJF-ZETCQYMHSA-N 0 0 198.222 0.885 10 0 ACAERN CC[C@@H](C)C(=O)Cn1nc(C)oc1=O 657279714 409465592 /nfs/dbraw/zinc/46/55/92/409465592.db2.gz ZKAAXEGFJUJOJA-ZCFIWIBFSA-N 0 0 198.222 0.760 10 0 ACAERN Cc1nn([C@@H]2CCOC2)c(=O)o1 657279882 409465656 /nfs/dbraw/zinc/46/56/56/409465656.db2.gz WMEDXVKOTLKXET-ZCFIWIBFSA-N 0 0 170.168 0.106 10 0 ACAERN Cc1nn(CC(F)F)c(=O)o1 657279592 409465701 /nfs/dbraw/zinc/46/57/01/409465701.db2.gz WNNGEQDLGHLKJG-UHFFFAOYSA-N 0 0 164.111 0.410 10 0 ACAERN Cc1nn(CC(=O)C2CC2)c(=O)o1 657279119 409465784 /nfs/dbraw/zinc/46/57/84/409465784.db2.gz NTVLQRKDQQVCAW-UHFFFAOYSA-N 0 0 182.179 0.124 10 0 ACAERN CO[C@@H](Cn1nc(C)oc1=O)C1CC1 657279970 409465813 /nfs/dbraw/zinc/46/58/13/409465813.db2.gz YXYFYHJOMAURCQ-QMMMGPOBSA-N 0 0 198.222 0.570 10 0 ACAERN COC1(Cn2nc(C)oc2=O)CCC1 657279878 409465879 /nfs/dbraw/zinc/46/58/79/409465879.db2.gz WLXDCNGAYGVGNQ-UHFFFAOYSA-N 0 0 198.222 0.714 10 0 ACAERN CCC[C@H](O)Cn1nc(C)oc1=O 657278543 409465883 /nfs/dbraw/zinc/46/58/83/409465883.db2.gz DBWUUVTUXMRVLW-ZETCQYMHSA-N 0 0 186.211 0.306 10 0 ACAERN CC(=O)[C@H](C)CCn1nc(C)oc1=O 657278754 409466152 /nfs/dbraw/zinc/46/61/52/409466152.db2.gz FQENPQTYFBLKKE-ZCFIWIBFSA-N 0 0 198.222 0.760 10 0 ACAERN Cc1nc(Cn2nc(C)oc2=O)co1 657279976 409466058 /nfs/dbraw/zinc/46/60/58/409466058.db2.gz ZBVSMTBATZKASS-UHFFFAOYSA-N 0 0 195.178 0.489 10 0 ACAERN C[C@@H](C(N)=O)c1ccncc1 118744916 409466119 /nfs/dbraw/zinc/46/61/19/409466119.db2.gz OAAYLUQRDWHLAT-ZCFIWIBFSA-N 0 0 150.181 0.670 10 0 ACAERN Cc1nn([C@H]2COC(C)(C)C2)c(=O)o1 657279323 409466160 /nfs/dbraw/zinc/46/61/60/409466160.db2.gz MJSIZZSEZBPAJF-SSDOTTSWSA-N 0 0 198.222 0.885 10 0 ACAERN Cc1nn(CCc2cn[nH]c2)c(=O)o1 657279273 409466408 /nfs/dbraw/zinc/46/64/08/409466408.db2.gz LWRSTVXONLCVOX-UHFFFAOYSA-N 0 0 194.194 0.111 10 0 ACAERN CO[C@H](Cn1nc(C)oc1=O)C1CC1 657279969 409466427 /nfs/dbraw/zinc/46/64/27/409466427.db2.gz YXYFYHJOMAURCQ-MRVPVSSYSA-N 0 0 198.222 0.570 10 0 ACAERN OCCNCc1cn(C2CCC2)nn1 657293539 409467001 /nfs/dbraw/zinc/46/70/01/409467001.db2.gz QDVDUAYHTJXPON-UHFFFAOYSA-N 0 0 196.254 0.085 10 0 ACAERN CCNCc1nnn(C(C)(C)C)n1 657292080 409467286 /nfs/dbraw/zinc/46/72/86/409467286.db2.gz DDIAJIXYIMKKJA-UHFFFAOYSA-N 0 0 183.259 0.538 10 0 ACAERN C[C@@H](CO)N(C)c1cc(CO)ccn1 124591300 409469394 /nfs/dbraw/zinc/46/93/94/409469394.db2.gz CJVVDUDCDTVTGE-QMMMGPOBSA-N 0 0 196.250 0.391 10 0 ACAERN CC(=O)CN1C[C@@H](C)[C@@H]([NH+](C)C)C1 124498223 409471019 /nfs/dbraw/zinc/47/10/19/409471019.db2.gz TXBKWDNGRQSXKC-SCZZXKLOSA-N 0 0 184.283 0.457 10 0 ACAERN CC(=O)CN1C[C@H](C)[C@@H]([NH+](C)C)C1 124498464 409471371 /nfs/dbraw/zinc/47/13/71/409471371.db2.gz TXBKWDNGRQSXKC-WPRPVWTQSA-N 0 0 184.283 0.457 10 0 ACAERN Cc1c[nH]c(C[NH2+][C@H]2CCCOC2)n1 657352507 409472343 /nfs/dbraw/zinc/47/23/43/409472343.db2.gz JPZUOUQOBVZKOV-VIFPVBQESA-N 0 0 195.266 0.987 10 0 ACAERN Cc1c[nH]c(C[NH2+][C@@H]2CCCOC2)n1 657352503 409472448 /nfs/dbraw/zinc/47/24/48/409472448.db2.gz JPZUOUQOBVZKOV-SECBINFHSA-N 0 0 195.266 0.987 10 0 ACAERN Cc1c[nH]c(C[NH2+][C@H](C)C(C)(C)O)n1 657343305 409472662 /nfs/dbraw/zinc/47/26/62/409472662.db2.gz YRJFJHRQPBQNBW-MRVPVSSYSA-N 0 0 197.282 0.967 10 0 ACAERN Cc1c[nH]c(CNC2(CO)CC2)n1 657416559 409475288 /nfs/dbraw/zinc/47/52/88/409475288.db2.gz VEIPQNCHUVCQIF-UHFFFAOYSA-N 0 0 181.239 0.333 10 0 ACAERN CCOCC[NH2+][C@@H]1COC[C@@H]1OC 657408319 409476462 /nfs/dbraw/zinc/47/64/62/409476462.db2.gz AJWMSQXZRJZXSN-BDAKNGLRSA-N 0 0 189.255 0.026 10 0 ACAERN CC[C@H]([NH2+]Cc1cn[nH]c1)C(=O)NC 657486754 409479048 /nfs/dbraw/zinc/47/90/48/409479048.db2.gz JECSDSWVGOOPAX-QMMMGPOBSA-N 0 0 196.254 0.024 10 0 ACAERN C[C@]1(O)C[C@@H]([NH2+]Cc2cn[nH]c2)C1 657493611 409479319 /nfs/dbraw/zinc/47/93/19/409479319.db2.gz GDHJVDFURAEQKM-DTORHVGOSA-N 0 0 181.239 0.413 10 0 ACAERN Cc1ccc(CN[C@@H]2CCNC2=O)o1 657526093 409479334 /nfs/dbraw/zinc/47/93/34/409479334.db2.gz ZSUREOXXVNPCGB-SECBINFHSA-N 0 0 194.234 0.566 10 0 ACAERN CC[C@@H]([NH2+]Cc1cn[nH]c1)C(=O)NC 657486753 409479348 /nfs/dbraw/zinc/47/93/48/409479348.db2.gz JECSDSWVGOOPAX-MRVPVSSYSA-N 0 0 196.254 0.024 10 0 ACAERN Cc1occc1CN[C@@H]1CCNC1=O 657522302 409479607 /nfs/dbraw/zinc/47/96/07/409479607.db2.gz GPUVWQYLIDCPNY-SECBINFHSA-N 0 0 194.234 0.566 10 0 ACAERN Cc1occc1CN[C@H]1CCNC1=O 657522308 409479774 /nfs/dbraw/zinc/47/97/74/409479774.db2.gz GPUVWQYLIDCPNY-VIFPVBQESA-N 0 0 194.234 0.566 10 0 ACAERN COC[C@H](C)NCc1nnc(C)[nH]1 129817875 409479775 /nfs/dbraw/zinc/47/97/75/409479775.db2.gz BVCAXLONUCYDGI-LURJTMIESA-N 0 0 184.243 0.238 10 0 ACAERN Cc1ccc(CN[C@H]2CCNC2=O)o1 657526094 409479884 /nfs/dbraw/zinc/47/98/84/409479884.db2.gz ZSUREOXXVNPCGB-VIFPVBQESA-N 0 0 194.234 0.566 10 0 ACAERN Cc1nnc(CN[C@@H]2CCO[C@@H]2C)[nH]1 129840595 409480715 /nfs/dbraw/zinc/48/07/15/409480715.db2.gz HTYJSVRHAULBNR-HTRCEHHLSA-N 0 0 196.254 0.380 10 0 ACAERN COC[C@@H](C)NCc1nnc(C)[nH]1 129818043 409481015 /nfs/dbraw/zinc/48/10/15/409481015.db2.gz BVCAXLONUCYDGI-ZCFIWIBFSA-N 0 0 184.243 0.238 10 0 ACAERN CCn1cc(CNCC2(F)CC2)nn1 657625191 409486106 /nfs/dbraw/zinc/48/61/06/409486106.db2.gz WFHNATZTXNEIQZ-UHFFFAOYSA-N 0 0 198.245 0.890 10 0 ACAERN C[C@@H](NC(=O)c1cn[nH]n1)C(C)(C)C 132835235 409492268 /nfs/dbraw/zinc/49/22/68/409492268.db2.gz PPAVDYZFWLRJOU-ZCFIWIBFSA-N 0 0 196.254 0.969 10 0 ACAERN CO[C@@]1(C)C[C@H]1NCc1nccn1C 657788100 409494042 /nfs/dbraw/zinc/49/40/42/409494042.db2.gz FPOFICKRJAQBPF-SCZZXKLOSA-N 0 0 195.266 0.687 10 0 ACAERN CO[C@@]1(C)C[C@H]1NCc1cocn1 657790959 409495742 /nfs/dbraw/zinc/49/57/42/409495742.db2.gz 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/nfs/dbraw/zinc/55/21/28/409552128.db2.gz IWCOBZWGLPFSEZ-LURJTMIESA-N 0 0 192.209 0.462 10 0 ACAERN Cn1nnnc1N[C@@H]1CCC[C@H]2C[C@H]21 306183209 409544750 /nfs/dbraw/zinc/54/47/50/409544750.db2.gz YUBMWVLHHAMIFI-XLPZGREQSA-N 0 0 193.254 0.811 10 0 ACAERN Cn1ccnc1NC(=O)c1ccon1 659809151 409545172 /nfs/dbraw/zinc/54/51/72/409545172.db2.gz CKBDOQVQCLDWKD-UHFFFAOYSA-N 0 0 192.178 0.660 10 0 ACAERN COCC(=O)N1C[C@@H](O)CC[C@@H]1C 306184049 409545563 /nfs/dbraw/zinc/54/55/63/409545563.db2.gz ATVNRBDPNJQQIR-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CC[C@H](Nc1ncccn1)C(N)=O 306189424 409546559 /nfs/dbraw/zinc/54/65/59/409546559.db2.gz PLDIGUPGKWLIHL-LURJTMIESA-N 0 0 180.211 0.152 10 0 ACAERN CCc1nnc([C@H](C)N(C)CCO)[nH]1 659834896 409547287 /nfs/dbraw/zinc/54/72/87/409547287.db2.gz WFOHYVBSWBHXAY-ZETCQYMHSA-N 0 0 198.270 0.352 10 0 ACAERN CCN1OC[C@H](N(CC)CC)C1=O 659829986 409547844 /nfs/dbraw/zinc/54/78/44/409547844.db2.gz ARXGLEYEXOCXIO-QMMMGPOBSA-N 0 0 186.255 0.491 10 0 ACAERN CCc1nnc([C@@H](C)N(C)CCO)[nH]1 659834895 409548178 /nfs/dbraw/zinc/54/81/78/409548178.db2.gz WFOHYVBSWBHXAY-SSDOTTSWSA-N 0 0 198.270 0.352 10 0 ACAERN CCN1OC[C@@H](N(CC)CC)C1=O 659829985 409548211 /nfs/dbraw/zinc/54/82/11/409548211.db2.gz ARXGLEYEXOCXIO-MRVPVSSYSA-N 0 0 186.255 0.491 10 0 ACAERN Cc1nc(CN(C)CCO)c(C)o1 659834628 409548493 /nfs/dbraw/zinc/54/84/93/409548493.db2.gz QTTZZZBOWMZGER-UHFFFAOYSA-N 0 0 184.239 0.716 10 0 ACAERN CN(CCO)Cc1cc(C2CC2)no1 659834045 409548563 /nfs/dbraw/zinc/54/85/63/409548563.db2.gz KVFGEGDTYZLRJU-UHFFFAOYSA-N 0 0 196.250 0.976 10 0 ACAERN CCN1OC[C@@H](N(C)CC2CC2)C1=O 659845344 409549881 /nfs/dbraw/zinc/54/98/81/409549881.db2.gz IXYYKXVBILXBEY-SECBINFHSA-N 0 0 198.266 0.491 10 0 ACAERN CNC(=O)CN(C)Cc1coc(C)n1 659839392 409549931 /nfs/dbraw/zinc/54/99/31/409549931.db2.gz WILINDDVVLDAKI-UHFFFAOYSA-N 0 0 197.238 0.161 10 0 ACAERN CC(C)[C@H](O)C(=O)N[C@@H]1CC[C@H]1C 306268956 409550214 /nfs/dbraw/zinc/55/02/14/409550214.db2.gz RYLYTVVFSBWDKW-HLTSFMKQSA-N 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/nfs/dbraw/zinc/55/21/15/409552115.db2.gz KTKXEZMLHJHAIK-SVGQVSJJSA-N 0 0 167.208 0.490 10 0 ACAERN CC(C)[C@H](O)C(=O)N[C@H]1CC[C@@H]1C 306268955 409552277 /nfs/dbraw/zinc/55/22/77/409552277.db2.gz RYLYTVVFSBWDKW-CIUDSAMLSA-N 0 0 185.267 0.918 10 0 ACAERN CC(C)[C@H](O)C(=O)Nc1cnoc1 306288372 409553769 /nfs/dbraw/zinc/55/37/69/409553769.db2.gz MPFWTATUIMZDOC-ZETCQYMHSA-N 0 0 184.195 0.630 10 0 ACAERN CC(C)=CCN1CC(=O)N(C)C1 306290497 409554593 /nfs/dbraw/zinc/55/45/93/409554593.db2.gz QIDNDWUNBLCLKW-UHFFFAOYSA-N 0 0 168.240 0.684 10 0 ACAERN CCCN(C)[C@@H]1CON(CC)C1=O 659859756 409555815 /nfs/dbraw/zinc/55/58/15/409555815.db2.gz OEDBSIMVVGYQLO-MRVPVSSYSA-N 0 0 186.255 0.491 10 0 ACAERN CC(C)[C@H](O)C(=O)N1CC(C)(F)C1 306299233 409555963 /nfs/dbraw/zinc/55/59/63/409555963.db2.gz YEIJEWICPWRMCT-ZETCQYMHSA-N 0 0 189.230 0.574 10 0 ACAERN CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H]1C 306294031 409556152 /nfs/dbraw/zinc/55/61/52/409556152.db2.gz XMFKEFPTWPZLPQ-PRJMDXOYSA-N 0 0 171.240 0.528 10 0 ACAERN C[C@@H]1CN(Cc2cc[nH]n2)CCO1 306290535 409556966 /nfs/dbraw/zinc/55/69/66/409556966.db2.gz QPQMRBPGEHBDDP-MRVPVSSYSA-N 0 0 181.239 0.630 10 0 ACAERN CCCN(C)[C@H]1CON(CC)C1=O 659859757 409557781 /nfs/dbraw/zinc/55/77/81/409557781.db2.gz OEDBSIMVVGYQLO-QMMMGPOBSA-N 0 0 186.255 0.491 10 0 ACAERN C[C@H]1C[C@H]1CNC(=O)C1(O)CCC1 306354847 409560550 /nfs/dbraw/zinc/56/05/50/409560550.db2.gz JDXWWNPPJWKODJ-YUMQZZPRSA-N 0 0 183.251 0.674 10 0 ACAERN C[C@@H]1C[C@H]1CNC(=O)C1(O)CCC1 306354846 409560859 /nfs/dbraw/zinc/56/08/59/409560859.db2.gz JDXWWNPPJWKODJ-SFYZADRCSA-N 0 0 183.251 0.674 10 0 ACAERN Cc1cc(Cn2ccnn2)ncn1 306375793 409561775 /nfs/dbraw/zinc/56/17/75/409561775.db2.gz XZJUCFHAWWPXSO-UHFFFAOYSA-N 0 0 175.195 0.425 10 0 ACAERN C[C@@H]1C[C@@H]1CNC(=O)C1(O)CCC1 306354844 409562206 /nfs/dbraw/zinc/56/22/06/409562206.db2.gz JDXWWNPPJWKODJ-HTQZYQBOSA-N 0 0 183.251 0.674 10 0 ACAERN Cn1nnnc1N[C@H]1CCOC1(C)C 306369078 409562391 /nfs/dbraw/zinc/56/23/91/409562391.db2.gz 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/nfs/dbraw/zinc/56/52/39/409565239.db2.gz PTRHFWKLYZZCMP-UHFFFAOYSA-N 0 0 195.222 0.304 10 0 ACAERN CC[C@H](Nc1ncc(C)cn1)C(N)=O 306410081 409565532 /nfs/dbraw/zinc/56/55/32/409565532.db2.gz MRROEMUNYUXDFC-ZETCQYMHSA-N 0 0 194.238 0.461 10 0 ACAERN c1nc(CN2CCO[C@@H]3C[C@@H]32)co1 306417732 409566305 /nfs/dbraw/zinc/56/63/05/409566305.db2.gz SLZZXSMQNZNWPV-DTWKUNHWSA-N 0 0 180.207 0.648 10 0 ACAERN C[C@@H](O)CN(C)Cc1cn(C)cn1 659952824 409567278 /nfs/dbraw/zinc/56/72/78/409567278.db2.gz JZIIUZUDEDHLDN-MRVPVSSYSA-N 0 0 183.255 0.233 10 0 ACAERN C[C@H](O)CN(C)Cc1cn(C)cn1 659952825 409570353 /nfs/dbraw/zinc/57/03/53/409570353.db2.gz JZIIUZUDEDHLDN-QMMMGPOBSA-N 0 0 183.255 0.233 10 0 ACAERN C[C@@H]1COCCN1C(=O)C1=CCC1 306509999 409573784 /nfs/dbraw/zinc/57/37/84/409573784.db2.gz KGGYHHSPKVAWAV-MRVPVSSYSA-N 0 0 181.235 0.954 10 0 ACAERN Cc1cc(Cn2cncn2)ncn1 306512418 409574172 /nfs/dbraw/zinc/57/41/72/409574172.db2.gz PPNDCVACGDFZHN-UHFFFAOYSA-N 0 0 175.195 0.425 10 0 ACAERN CCNC(=O)NCc1cc(OC)no1 660011198 409575839 /nfs/dbraw/zinc/57/58/39/409575839.db2.gz FMZFMUZKJRBKLX-UHFFFAOYSA-N 0 0 199.210 0.502 10 0 ACAERN COc1cc(CNC(=O)N(C)C)on1 660013706 409576157 /nfs/dbraw/zinc/57/61/57/409576157.db2.gz ULEKBGMMOMYGMP-UHFFFAOYSA-N 0 0 199.210 0.454 10 0 ACAERN C[C@@H](F)CCNS(C)(=O)=O 306573373 409577098 /nfs/dbraw/zinc/57/70/98/409577098.db2.gz HNGHLOQNNVBQFZ-RXMQYKEDSA-N 0 0 169.221 0.284 10 0 ACAERN C[C@H](F)CCNS(C)(=O)=O 306573374 409577447 /nfs/dbraw/zinc/57/74/47/409577447.db2.gz HNGHLOQNNVBQFZ-YFKPBYRVSA-N 0 0 169.221 0.284 10 0 ACAERN CCC(=O)NCc1cc(OC)no1 660012158 409578385 /nfs/dbraw/zinc/57/83/85/409578385.db2.gz RDTMIBGCZZALQA-UHFFFAOYSA-N 0 0 184.195 0.709 10 0 ACAERN CN(C)C(=O)N1CCC2(COC2)C1 660066041 409579472 /nfs/dbraw/zinc/57/94/72/409579472.db2.gz FGONMWMROCQJJH-UHFFFAOYSA-N 0 0 184.239 0.390 10 0 ACAERN CN(C)C(=O)N1CC[C@H]2COC[C@H]2C1 660083910 409579476 /nfs/dbraw/zinc/57/94/76/409579476.db2.gz SSDBHOFFCBTCDU-DTWKUNHWSA-N 0 0 198.266 0.636 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BMHUNBQOAHQBFJ-UHFFFAOYSA-N 0 0 184.239 0.438 10 0 ACAERN CCNC(=O)N1CC[C@H]2COC[C@@H]2C1 660083865 409580234 /nfs/dbraw/zinc/58/02/34/409580234.db2.gz SMMQCMRDWMEABE-IUCAKERBSA-N 0 0 198.266 0.684 10 0 ACAERN CCC(=O)N1CC[C@H]2COC[C@@H]2C1 660087087 409580528 /nfs/dbraw/zinc/58/05/28/409580528.db2.gz ZDGHMZPMDLOHQI-IUCAKERBSA-N 0 0 183.251 0.891 10 0 ACAERN CCNC(=O)N1CC[C@H]2COC[C@H]2C1 660083854 409580955 /nfs/dbraw/zinc/58/09/55/409580955.db2.gz SMMQCMRDWMEABE-DTWKUNHWSA-N 0 0 198.266 0.684 10 0 ACAERN CN(C)C(=O)N1CC[C@H]2COC[C@@H]2C1 660083912 409581197 /nfs/dbraw/zinc/58/11/97/409581197.db2.gz SSDBHOFFCBTCDU-IUCAKERBSA-N 0 0 198.266 0.636 10 0 ACAERN CCN(C)C(=O)N1CCC2(COC2)C1 660067966 409581437 /nfs/dbraw/zinc/58/14/37/409581437.db2.gz PYVMDAVQXJCVTB-UHFFFAOYSA-N 0 0 198.266 0.780 10 0 ACAERN CCNC(=O)N1CC[C@@H]2COC[C@@H]2C1 660083851 409581671 /nfs/dbraw/zinc/58/16/71/409581671.db2.gz SMMQCMRDWMEABE-BDAKNGLRSA-N 0 0 198.266 0.684 10 0 ACAERN CN(C)C(=O)N1CC[C@@H]2COC[C@@H]2C1 660083908 409581952 /nfs/dbraw/zinc/58/19/52/409581952.db2.gz SSDBHOFFCBTCDU-BDAKNGLRSA-N 0 0 198.266 0.636 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cnccn1 306718078 409582727 /nfs/dbraw/zinc/58/27/27/409582727.db2.gz WDMXVWKBLVJNAK-BQBZGAKWSA-N 0 0 177.207 0.615 10 0 ACAERN Cc1ccoc1C(=O)N[C@H](C)C(N)=O 306705289 409582956 /nfs/dbraw/zinc/58/29/56/409582956.db2.gz GMVJDHNETZLZFT-ZCFIWIBFSA-N 0 0 196.206 0.192 10 0 ACAERN CNS(=O)(=O)NC1CC(C)(C)C1 660129454 409583235 /nfs/dbraw/zinc/58/32/35/409583235.db2.gz VZCVSVJTNZVNDN-UHFFFAOYSA-N 0 0 192.284 0.229 10 0 ACAERN CC(C)n1cc(C(=O)N(C)C)nn1 306705019 409583337 /nfs/dbraw/zinc/58/33/37/409583337.db2.gz GFOFTUSUDZKGJC-UHFFFAOYSA-N 0 0 182.227 0.561 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cnccn1 306718079 409583354 /nfs/dbraw/zinc/58/33/54/409583354.db2.gz WDMXVWKBLVJNAK-NKWVEPMBSA-N 0 0 177.207 0.615 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@H](N)C(F)(F)F 306719147 409583515 /nfs/dbraw/zinc/58/35/15/409583515.db2.gz XCFXSLKNDWFQFE-WISUUJSJSA-N 0 0 196.172 0.401 10 0 ACAERN C[C@@H](F)CCNc1nccn(C)c1=O 306722933 409584131 /nfs/dbraw/zinc/58/41/31/409584131.db2.gz FZMSOCUNQUYWBX-SSDOTTSWSA-N 0 0 199.229 0.940 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H](N)C(F)(F)F 306719144 409584141 /nfs/dbraw/zinc/58/41/41/409584141.db2.gz XCFXSLKNDWFQFE-MROZADKFSA-N 0 0 196.172 0.401 10 0 ACAERN C[C@H](F)CCNc1nccn(C)c1=O 306722934 409584356 /nfs/dbraw/zinc/58/43/56/409584356.db2.gz FZMSOCUNQUYWBX-ZETCQYMHSA-N 0 0 199.229 0.940 10 0 ACAERN CC[C@H]1CCN1Cc1nc(=O)[nH][nH]1 306749938 409585948 /nfs/dbraw/zinc/58/59/48/409585948.db2.gz IKMUTXHCJSRHGI-LURJTMIESA-N 0 0 182.227 0.082 10 0 ACAERN CN1CN(C(=O)CC2CC2)CC1=O 306750527 409586268 /nfs/dbraw/zinc/58/62/68/409586268.db2.gz JBVDWMGMYPNPAO-UHFFFAOYSA-N 0 0 182.223 0.045 10 0 ACAERN CC[C@@H]1CCN1Cc1nc(=O)[nH][nH]1 306749943 409587772 /nfs/dbraw/zinc/58/77/72/409587772.db2.gz IKMUTXHCJSRHGI-ZCFIWIBFSA-N 0 0 182.227 0.082 10 0 ACAERN CC12CC(CN1S(C)(=O)=O)C2 660195499 409587955 /nfs/dbraw/zinc/58/79/55/409587955.db2.gz UNXAAPIWDYFIDX-UHFFFAOYSA-N 0 0 175.253 0.430 10 0 ACAERN Cc1nc(CN2CC(=O)N(C)C2)co1 660215840 409588151 /nfs/dbraw/zinc/58/81/51/409588151.db2.gz NSDBDAOXBVOXAV-UHFFFAOYSA-N 0 0 195.222 0.215 10 0 ACAERN CN(C[C@H]1CC1(C)C)S(C)(=O)=O 660169127 409588274 /nfs/dbraw/zinc/58/82/74/409588274.db2.gz FLHIXTBMRDZFDZ-SSDOTTSWSA-N 0 0 191.296 0.924 10 0 ACAERN CCN1OC[C@H](N2CC=CCC2)C1=O 660219518 409588431 /nfs/dbraw/zinc/58/84/31/409588431.db2.gz GHESDVMGEGEGAR-VIFPVBQESA-N 0 0 196.250 0.411 10 0 ACAERN CN1CN(C[C@H]2C[C@@H]3C[C@@H]3C2)CC1=O 660212695 409588657 /nfs/dbraw/zinc/58/86/57/409588657.db2.gz LVQVNLJYRWZJTE-ILWJIGKKSA-N 0 0 194.278 0.764 10 0 ACAERN C[C@@H]1C[C@H](N2CC(=O)N(C)C2)CCO1 660211945 409588790 /nfs/dbraw/zinc/58/87/90/409588790.db2.gz FXERDNDOXBRBOB-RKDXNWHRSA-N 0 0 198.266 0.285 10 0 ACAERN CN(C[C@@H]1CC1(C)C)S(C)(=O)=O 660169129 409588888 /nfs/dbraw/zinc/58/88/88/409588888.db2.gz FLHIXTBMRDZFDZ-ZETCQYMHSA-N 0 0 191.296 0.924 10 0 ACAERN CCN1OC[C@@H](N2CC=CCC2)C1=O 660219517 409588944 /nfs/dbraw/zinc/58/89/44/409588944.db2.gz GHESDVMGEGEGAR-SECBINFHSA-N 0 0 196.250 0.411 10 0 ACAERN CC[C@@H]1CCN1Cc1nnnn1C 306794759 409589599 /nfs/dbraw/zinc/58/95/99/409589599.db2.gz TZJSKPVDVJMJBV-SSDOTTSWSA-N 0 0 181.243 0.194 10 0 ACAERN CCS(=O)(=O)N1CC2CC1(C)C2 660194944 409589833 /nfs/dbraw/zinc/58/98/33/409589833.db2.gz LUVBAPBLIDGYDJ-UHFFFAOYSA-N 0 0 189.280 0.820 10 0 ACAERN CC[C@H]1CCN1Cc1nnnn1C 306794760 409590189 /nfs/dbraw/zinc/59/01/89/409590189.db2.gz TZJSKPVDVJMJBV-ZETCQYMHSA-N 0 0 181.243 0.194 10 0 ACAERN CO[C@@H](C)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 306775278 409590347 /nfs/dbraw/zinc/59/03/47/409590347.db2.gz LJDQSOWSSWPMKM-MAUMQABQSA-N 0 0 183.251 0.936 10 0 ACAERN CO[C@H](C)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 306775277 409591334 /nfs/dbraw/zinc/59/13/34/409591334.db2.gz LJDQSOWSSWPMKM-LURQLKTLSA-N 0 0 183.251 0.936 10 0 ACAERN Cc1nc(CN(C)C2CC(O)C2)co1 660279419 409593545 /nfs/dbraw/zinc/59/35/45/409593545.db2.gz VZAGWWTWUMVCBZ-UHFFFAOYSA-N 0 0 196.250 0.938 10 0 ACAERN CN(Cc1cn(C)cn1)C1CC(O)C1 660278645 409593606 /nfs/dbraw/zinc/59/36/06/409593606.db2.gz QHKZCSIHCISYIO-UHFFFAOYSA-N 0 0 195.266 0.375 10 0 ACAERN C[C@H]1CN(Cc2cc[nH]n2)CCC1=O 660324471 409596011 /nfs/dbraw/zinc/59/60/11/409596011.db2.gz ZZIOUNQXXAKTNA-QMMMGPOBSA-N 0 0 193.250 0.821 10 0 ACAERN C[C@@H]1CN(Cc2cc[nH]n2)CCC1=O 660324470 409597203 /nfs/dbraw/zinc/59/72/03/409597203.db2.gz ZZIOUNQXXAKTNA-MRVPVSSYSA-N 0 0 193.250 0.821 10 0 ACAERN CN(C#N)C(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 660356692 409597727 /nfs/dbraw/zinc/59/77/27/409597727.db2.gz WJBFUBBDEOLSCH-XLPZGREQSA-N 0 0 192.218 0.541 10 0 ACAERN CN(C#N)C(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 660356691 409598127 /nfs/dbraw/zinc/59/81/27/409598127.db2.gz WJBFUBBDEOLSCH-RNJXMRFFSA-N 0 0 192.218 0.541 10 0 ACAERN Cn1ccnc1NC(=O)C(C)(C)O 306850569 409599303 /nfs/dbraw/zinc/59/93/03/409599303.db2.gz PKWWNCAAUAUHBA-UHFFFAOYSA-N 0 0 183.211 0.130 10 0 ACAERN CCN1OC[C@H](N2[C@@H](C)C[C@H]2C)C1=O 660445818 409600687 /nfs/dbraw/zinc/60/06/87/409600687.db2.gz IZBSFVQCPRXFDS-YIZRAAEISA-N 0 0 198.266 0.631 10 0 ACAERN CCN1OC[C@@H](N2[C@@H](C)C[C@H]2C)C1=O 660445817 409601324 /nfs/dbraw/zinc/60/13/24/409601324.db2.gz IZBSFVQCPRXFDS-HRDYMLBCSA-N 0 0 198.266 0.631 10 0 ACAERN CCN1OC[C@H](N2[C@H](C)C[C@H]2C)C1=O 660445816 409602373 /nfs/dbraw/zinc/60/23/73/409602373.db2.gz IZBSFVQCPRXFDS-HLTSFMKQSA-N 0 0 198.266 0.631 10 0 ACAERN CCN1OC[C@H](N2[C@@H](C)C[C@@H]2C)C1=O 660445815 409602395 /nfs/dbraw/zinc/60/23/95/409602395.db2.gz IZBSFVQCPRXFDS-CIUDSAMLSA-N 0 0 198.266 0.631 10 0 ACAERN C[C@H]1CN(Cc2nnn(C)n2)[C@@H]1C 306946156 409603817 /nfs/dbraw/zinc/60/38/17/409603817.db2.gz LBKDMLOXECDUOM-NKWVEPMBSA-N 0 0 181.243 0.050 10 0 ACAERN C[C@H]1CN(Cc2nnn(C)n2)[C@H]1C 306946155 409603965 /nfs/dbraw/zinc/60/39/65/409603965.db2.gz LBKDMLOXECDUOM-BQBZGAKWSA-N 0 0 181.243 0.050 10 0 ACAERN C[C@H]1[C@H](C)CN1Cc1nnn(C)n1 306946158 409603974 /nfs/dbraw/zinc/60/39/74/409603974.db2.gz LBKDMLOXECDUOM-RQJHMYQMSA-N 0 0 181.243 0.050 10 0 ACAERN CO[C@@]1(C)C[C@H]1NC(=O)N[C@@H]1C[C@H]1C 660556423 409604182 /nfs/dbraw/zinc/60/41/82/409604182.db2.gz GLHPMYXNNKZMDX-DQUBFYRCSA-N 0 0 198.266 0.871 10 0 ACAERN CNC(=O)CN1CC[C@H]1C(F)(F)F 660571904 409604261 /nfs/dbraw/zinc/60/42/61/409604261.db2.gz XPAHCAAPSNHFIG-YFKPBYRVSA-N 0 0 196.172 0.369 10 0 ACAERN CNC(=O)CN1CC[C@@H]1C(F)(F)F 660571903 409604337 /nfs/dbraw/zinc/60/43/37/409604337.db2.gz XPAHCAAPSNHFIG-RXMQYKEDSA-N 0 0 196.172 0.369 10 0 ACAERN O=C(Cn1ccnc1)N1CCCCN1 306961396 409604341 /nfs/dbraw/zinc/60/43/41/409604341.db2.gz BJYVDPZQUGSVJN-UHFFFAOYSA-N 0 0 194.238 0.010 10 0 ACAERN Fc1cnc(N2CCCCN2)nc1 306941393 409604377 /nfs/dbraw/zinc/60/43/77/409604377.db2.gz DAAIRZJORFJPRV-UHFFFAOYSA-N 0 0 182.202 0.721 10 0 ACAERN C[C@H](CO)N(C)Cc1cn(C)cn1 660496867 409604585 /nfs/dbraw/zinc/60/45/85/409604585.db2.gz RUOFSZMKDVMZLU-MRVPVSSYSA-N 0 0 183.255 0.233 10 0 ACAERN C[C@@H]1CN(Cc2nnn(C)n2)[C@@H]1C 306946157 409604802 /nfs/dbraw/zinc/60/48/02/409604802.db2.gz LBKDMLOXECDUOM-RNFRBKRXSA-N 0 0 181.243 0.050 10 0 ACAERN Cc1nc(CN(C)CCC(N)=O)co1 660545935 409605731 /nfs/dbraw/zinc/60/57/31/409605731.db2.gz BXFLPQNJAKBBHQ-UHFFFAOYSA-N 0 0 197.238 0.290 10 0 ACAERN c1ncn2c1CN([C@H]1CCOC1)CC2 660581794 409605761 /nfs/dbraw/zinc/60/57/61/409605761.db2.gz JOEDTWJZFYIZGF-VIFPVBQESA-N 0 0 193.250 0.488 10 0 ACAERN c1ncn2c1CN([C@@H]1CCOC1)CC2 660581793 409605799 /nfs/dbraw/zinc/60/57/99/409605799.db2.gz JOEDTWJZFYIZGF-SECBINFHSA-N 0 0 193.250 0.488 10 0 ACAERN Cc1nc(CN(C)C2(CO)CC2)co1 660544520 409605818 /nfs/dbraw/zinc/60/58/18/409605818.db2.gz SSFGFXMZRLDPGG-UHFFFAOYSA-N 0 0 196.250 0.940 10 0 ACAERN CCN1OC[C@H](N2C[C@H](C)[C@@H]2C)C1=O 660638357 409607372 /nfs/dbraw/zinc/60/73/72/409607372.db2.gz BZWKZNLIMIPQHI-CIUDSAMLSA-N 0 0 198.266 0.489 10 0 ACAERN C[C@H]1SCC[C@@H]1NS(C)(=O)=O 307038610 409608161 /nfs/dbraw/zinc/60/81/61/409608161.db2.gz GHSRDCMAXZYBTI-RITPCOANSA-N 0 0 195.309 0.430 10 0 ACAERN C[C@@H]1SCC[C@H]1NS(C)(=O)=O 307038605 409608315 /nfs/dbraw/zinc/60/83/15/409608315.db2.gz GHSRDCMAXZYBTI-NTSWFWBYSA-N 0 0 195.309 0.430 10 0 ACAERN CS(=O)(=O)NCCCCF 307013375 409608569 /nfs/dbraw/zinc/60/85/69/409608569.db2.gz NRIFUWFZZFURPH-UHFFFAOYSA-N 0 0 169.221 0.285 10 0 ACAERN C[C@H]1SCC[C@H]1NS(C)(=O)=O 307038607 409609154 /nfs/dbraw/zinc/60/91/54/409609154.db2.gz GHSRDCMAXZYBTI-PHDIDXHHSA-N 0 0 195.309 0.430 10 0 ACAERN CCN1OC[C@H](N2C[C@@H](C)[C@H]2C)C1=O 660638359 409609329 /nfs/dbraw/zinc/60/93/29/409609329.db2.gz BZWKZNLIMIPQHI-HLTSFMKQSA-N 0 0 198.266 0.489 10 0 ACAERN CCN1OC[C@H](N2C[C@H](C)[C@H]2C)C1=O 660638364 409609373 /nfs/dbraw/zinc/60/93/73/409609373.db2.gz BZWKZNLIMIPQHI-YIZRAAEISA-N 0 0 198.266 0.489 10 0 ACAERN C[C@@H]1SCC[C@@H]1NS(C)(=O)=O 307038611 409610164 /nfs/dbraw/zinc/61/01/64/409610164.db2.gz GHSRDCMAXZYBTI-WDSKDSINSA-N 0 0 195.309 0.430 10 0 ACAERN CCN1OC[C@H](N2C[C@@H](C)[C@@H]2C)C1=O 660638362 409610376 /nfs/dbraw/zinc/61/03/76/409610376.db2.gz BZWKZNLIMIPQHI-VGMNWLOBSA-N 0 0 198.266 0.489 10 0 ACAERN NC(=O)c1cccc2oc(=O)[nH]c12 307075837 409612717 /nfs/dbraw/zinc/61/27/17/409612717.db2.gz CJTKHHXHBMASNO-UHFFFAOYSA-N 0 0 178.147 0.632 10 0 ACAERN CC[C@H](Nc1ccnc(C)n1)C(N)=O 307081172 409613033 /nfs/dbraw/zinc/61/30/33/409613033.db2.gz STVPVBJATYYIGR-ZETCQYMHSA-N 0 0 194.238 0.461 10 0 ACAERN C[C@H]1COCCN1Cc1cn(C)cn1 660648082 409613713 /nfs/dbraw/zinc/61/37/13/409613713.db2.gz MBOJQCLNSAIIEA-VIFPVBQESA-N 0 0 195.266 0.641 10 0 ACAERN c1cnc(NC2COCCOC2)nc1 307062465 409613857 /nfs/dbraw/zinc/61/38/57/409613857.db2.gz OZEVOROVLQUBMU-UHFFFAOYSA-N 0 0 195.222 0.304 10 0 ACAERN c1nc(CNC2COCCOC2)co1 307051104 409613948 /nfs/dbraw/zinc/61/39/48/409613948.db2.gz IKSJPGNDIDYIES-UHFFFAOYSA-N 0 0 198.222 0.180 10 0 ACAERN Cc1cnc(N2CCCCN2)nc1 307056547 409614148 /nfs/dbraw/zinc/61/41/48/409614148.db2.gz CMVXEJQRYTZWDC-UHFFFAOYSA-N 0 0 178.239 0.890 10 0 ACAERN C[C@H]1CN(Cc2cocn2)CCO1 307128587 409616883 /nfs/dbraw/zinc/61/68/83/409616883.db2.gz JKUDAUGIWVPZIC-QMMMGPOBSA-N 0 0 182.223 0.895 10 0 ACAERN Cc1nnc(N2CCO[C@@H]3C[C@@H]32)s1 307098207 409617330 /nfs/dbraw/zinc/61/73/30/409617330.db2.gz DUMUWEBRVCJZKU-NKWVEPMBSA-N 0 0 197.263 0.824 10 0 ACAERN C[C@@H]1CN(Cc2cocn2)CCO1 307128586 409617448 /nfs/dbraw/zinc/61/74/48/409617448.db2.gz JKUDAUGIWVPZIC-MRVPVSSYSA-N 0 0 182.223 0.895 10 0 ACAERN CC(C)(O)C(=O)Nc1ccc(=O)[nH]c1 307108719 409617539 /nfs/dbraw/zinc/61/75/39/409617539.db2.gz BHCSRHMRIWXWMC-UHFFFAOYSA-N 0 0 196.206 0.497 10 0 ACAERN Cc1nnc(N2CCO[C@H]3C[C@H]32)s1 307098209 409617697 /nfs/dbraw/zinc/61/76/97/409617697.db2.gz DUMUWEBRVCJZKU-RQJHMYQMSA-N 0 0 197.263 0.824 10 0 ACAERN Cc1nc(CN2CC[C@@H](O)[C@H]2C)co1 660738154 409617802 /nfs/dbraw/zinc/61/78/02/409617802.db2.gz POIGDLKWQGJWDU-GMSGAONNSA-N 0 0 196.250 0.938 10 0 ACAERN C[C@@H]1[C@@H](NCc2ncn(C)n2)C[C@H]1C 307140216 409620160 /nfs/dbraw/zinc/62/01/60/409620160.db2.gz CBRKIRNNWKGCLJ-VGMNWLOBSA-N 0 0 194.282 0.949 10 0 ACAERN C[C@@H]1C[C@H](NCc2ncn(C)n2)[C@@H]1C 307140211 409621357 /nfs/dbraw/zinc/62/13/57/409621357.db2.gz CBRKIRNNWKGCLJ-HLTSFMKQSA-N 0 0 194.282 0.949 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1NCc1ncn(C)n1 307140212 409622254 /nfs/dbraw/zinc/62/22/54/409622254.db2.gz CBRKIRNNWKGCLJ-HRDYMLBCSA-N 0 0 194.282 0.949 10 0 ACAERN FC[C@H]1CN(Cc2cn[nH]c2)CCO1 660799960 409622544 /nfs/dbraw/zinc/62/25/44/409622544.db2.gz YVUXFILWWREYTD-VIFPVBQESA-N 0 0 199.229 0.580 10 0 ACAERN C[C@@H]1C[C@@H](NCc2ncn(C)n2)[C@@H]1C 307140213 409622575 /nfs/dbraw/zinc/62/25/75/409622575.db2.gz CBRKIRNNWKGCLJ-IWSPIJDZSA-N 0 0 194.282 0.949 10 0 ACAERN FC[C@@H]1CN(Cc2cn[nH]c2)CCO1 660799959 409622646 /nfs/dbraw/zinc/62/26/46/409622646.db2.gz YVUXFILWWREYTD-SECBINFHSA-N 0 0 199.229 0.580 10 0 ACAERN CC[C@@H]1CCN1Cc1nnn(C)n1 307205589 409626198 /nfs/dbraw/zinc/62/61/98/409626198.db2.gz GSEMWJHACBKKFO-SSDOTTSWSA-N 0 0 181.243 0.194 10 0 ACAERN CC[C@H]1CCN1Cc1nnn(C)n1 307205590 409626889 /nfs/dbraw/zinc/62/68/89/409626889.db2.gz GSEMWJHACBKKFO-ZETCQYMHSA-N 0 0 181.243 0.194 10 0 ACAERN CC[C@@H]1CCN1Cc1nncn1C 307229926 409629291 /nfs/dbraw/zinc/62/92/91/409629291.db2.gz BIELGFDPBYGECW-MRVPVSSYSA-N 0 0 180.255 0.799 10 0 ACAERN O=C(C1=CCC1)N1CCO[C@H]2C[C@H]21 661099411 409629563 /nfs/dbraw/zinc/62/95/63/409629563.db2.gz RTGMJOXYPCIQPV-BDAKNGLRSA-N 0 0 179.219 0.706 10 0 ACAERN OC[C@H]1CN(CC2=CCCC2)CCO1 307264011 409629610 /nfs/dbraw/zinc/62/96/10/409629610.db2.gz WNWUKJQKUQOORJ-LLVKDONJSA-N 0 0 197.278 0.790 10 0 ACAERN OC[C@@H]1CN(CC2=CCCC2)CCO1 307264012 409629659 /nfs/dbraw/zinc/62/96/59/409629659.db2.gz WNWUKJQKUQOORJ-NSHDSACASA-N 0 0 197.278 0.790 10 0 ACAERN CC[C@H]1CCN1Cc1nncn1C 307229932 409630734 /nfs/dbraw/zinc/63/07/34/409630734.db2.gz BIELGFDPBYGECW-QMMMGPOBSA-N 0 0 180.255 0.799 10 0 ACAERN O=C(C1=CCC1)N1CCO[C@@H]2C[C@@H]21 661099412 409630875 /nfs/dbraw/zinc/63/08/75/409630875.db2.gz RTGMJOXYPCIQPV-DTWKUNHWSA-N 0 0 179.219 0.706 10 0 ACAERN C[C@H]1CC[C@@H](O)CN1C(=O)NC1CC1 307268268 409630879 /nfs/dbraw/zinc/63/08/79/409630879.db2.gz LYTIVQGRPKYVKN-IONNQARKSA-N 0 0 198.266 0.704 10 0 ACAERN C[C@@H]1CC[C@H](O)CN1C(=O)NC1CC1 307268264 409630895 /nfs/dbraw/zinc/63/08/95/409630895.db2.gz LYTIVQGRPKYVKN-APPZFPTMSA-N 0 0 198.266 0.704 10 0 ACAERN C[C@@H]1CC[C@@H](O)CN1C(=O)NC1CC1 307268270 409631079 /nfs/dbraw/zinc/63/10/79/409631079.db2.gz LYTIVQGRPKYVKN-VXNVDRBHSA-N 0 0 198.266 0.704 10 0 ACAERN C[C@H]1CC[C@H](O)CN1C(=O)NC1CC1 307268266 409631087 /nfs/dbraw/zinc/63/10/87/409631087.db2.gz LYTIVQGRPKYVKN-CBAPKCEASA-N 0 0 198.266 0.704 10 0 ACAERN c1cc(CN2CCO[C@@H]3C[C@@H]32)no1 307289141 409632518 /nfs/dbraw/zinc/63/25/18/409632518.db2.gz YBEBLSLWAOJXMX-DTWKUNHWSA-N 0 0 180.207 0.648 10 0 ACAERN C[C@@H]1CN(Cc2nncn2C)[C@@H]1C 307274018 409633016 /nfs/dbraw/zinc/63/30/16/409633016.db2.gz XXOYMFFREFCHES-HTQZYQBOSA-N 0 0 180.255 0.655 10 0 ACAERN C[C@H]1[C@H](C)CN1Cc1nncn1C 307274020 409633276 /nfs/dbraw/zinc/63/32/76/409633276.db2.gz XXOYMFFREFCHES-SFYZADRCSA-N 0 0 180.255 0.655 10 0 ACAERN c1cc(CN2CCO[C@H]3C[C@H]32)no1 307289140 409633506 /nfs/dbraw/zinc/63/35/06/409633506.db2.gz YBEBLSLWAOJXMX-BDAKNGLRSA-N 0 0 180.207 0.648 10 0 ACAERN C[C@H]1CN(Cc2nncn2C)[C@H]1C 307274021 409633524 /nfs/dbraw/zinc/63/35/24/409633524.db2.gz XXOYMFFREFCHES-YUMQZZPRSA-N 0 0 180.255 0.655 10 0 ACAERN C[C@H]1CN(Cc2nncn2C)[C@@H]1C 307274019 409633573 /nfs/dbraw/zinc/63/35/73/409633573.db2.gz XXOYMFFREFCHES-JGVFFNPUSA-N 0 0 180.255 0.655 10 0 ACAERN COC[C@@H]1CCN1c1ncccn1 307321832 409634910 /nfs/dbraw/zinc/63/49/10/409634910.db2.gz XEVRRMDSXYFLLV-QMMMGPOBSA-N 0 0 179.223 0.702 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N1C[C@H](C)[C@H](O)C1 307317931 409635189 /nfs/dbraw/zinc/63/51/89/409635189.db2.gz PNTXQIFMWWNOFX-SGIHWFKDSA-N 0 0 197.278 0.872 10 0 ACAERN COC[C@H]1CCN1c1ncccn1 307321831 409635306 /nfs/dbraw/zinc/63/53/06/409635306.db2.gz XEVRRMDSXYFLLV-MRVPVSSYSA-N 0 0 179.223 0.702 10 0 ACAERN CCn1ccnc1NC(=O)C(C)(C)O 307330948 409635497 /nfs/dbraw/zinc/63/54/97/409635497.db2.gz YOMYSEPUKUPFRI-UHFFFAOYSA-N 0 0 197.238 0.612 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N1C[C@@H](O)[C@H](C)C1 307317932 409635513 /nfs/dbraw/zinc/63/55/13/409635513.db2.gz PNTXQIFMWWNOFX-ZYUZMQFOSA-N 0 0 197.278 0.872 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)N[C@@H]1CCOC1 307343068 409635546 /nfs/dbraw/zinc/63/55/46/409635546.db2.gz IGCHWKQDEIIFGG-IWSPIJDZSA-N 0 0 198.266 0.873 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N1C[C@H](C)[C@@H](O)C1 307317928 409635560 /nfs/dbraw/zinc/63/55/60/409635560.db2.gz PNTXQIFMWWNOFX-JLIMGVALSA-N 0 0 197.278 0.872 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N1C[C@@H](C)[C@@H](O)C1 307317930 409635576 /nfs/dbraw/zinc/63/55/76/409635576.db2.gz PNTXQIFMWWNOFX-KYXWUPHJSA-N 0 0 197.278 0.872 10 0 ACAERN CC(C)CN1CC(=O)N(C)C1 307309912 409635730 /nfs/dbraw/zinc/63/57/30/409635730.db2.gz FBAGYSIPQSTFGC-UHFFFAOYSA-N 0 0 156.229 0.374 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)N[C@@H]1CCOC1 307343066 409636096 /nfs/dbraw/zinc/63/60/96/409636096.db2.gz IGCHWKQDEIIFGG-HLTSFMKQSA-N 0 0 198.266 0.873 10 0 ACAERN CCC(=O)N1C[C@@H](O)CC[C@@H]1C 307315353 409636178 /nfs/dbraw/zinc/63/61/78/409636178.db2.gz IOGLAEJPUJOHSA-YUMQZZPRSA-N 0 0 171.240 0.768 10 0 ACAERN CO[C@H](C)CNC(=O)N[C@@H]1CC12CC2 661341605 409638135 /nfs/dbraw/zinc/63/81/35/409638135.db2.gz OSLGZYJBVNBCBG-HTQZYQBOSA-N 0 0 198.266 0.873 10 0 ACAERN CO[C@H](C)CNC(=O)N[C@H]1CC12CC2 661341607 409638597 /nfs/dbraw/zinc/63/85/97/409638597.db2.gz OSLGZYJBVNBCBG-SFYZADRCSA-N 0 0 198.266 0.873 10 0 ACAERN CO[C@@H](C)CNC(=O)N[C@H]1CC12CC2 661341608 409638677 /nfs/dbraw/zinc/63/86/77/409638677.db2.gz OSLGZYJBVNBCBG-YUMQZZPRSA-N 0 0 198.266 0.873 10 0 ACAERN CC[C@H](Nc1cc(C)ncn1)C(N)=O 307353774 409638686 /nfs/dbraw/zinc/63/86/86/409638686.db2.gz CYVXPVAICKLODI-ZETCQYMHSA-N 0 0 194.238 0.461 10 0 ACAERN CO[C@@H](C)CNC(=O)N[C@@H]1CC12CC2 661341606 409638888 /nfs/dbraw/zinc/63/88/88/409638888.db2.gz OSLGZYJBVNBCBG-JGVFFNPUSA-N 0 0 198.266 0.873 10 0 ACAERN C[C@H](O)CN1CC[C@@H](O)C(F)(F)C1 661408930 409639900 /nfs/dbraw/zinc/63/99/00/409639900.db2.gz SQIPNEASWDBBJL-NKWVEPMBSA-N 0 0 195.209 0.069 10 0 ACAERN C[C@H](O)CN1CC[C@H](O)C(F)(F)C1 661408923 409640169 /nfs/dbraw/zinc/64/01/69/409640169.db2.gz SQIPNEASWDBBJL-BQBZGAKWSA-N 0 0 195.209 0.069 10 0 ACAERN COCCN1CC[C@@H](O)C(F)(F)C1 661398871 409640240 /nfs/dbraw/zinc/64/02/40/409640240.db2.gz RLOOXCKAGZKUGV-SSDOTTSWSA-N 0 0 195.209 0.335 10 0 ACAERN C[C@@H](O)CN1CC[C@@H](O)C(F)(F)C1 661408935 409640432 /nfs/dbraw/zinc/64/04/32/409640432.db2.gz SQIPNEASWDBBJL-RNFRBKRXSA-N 0 0 195.209 0.069 10 0 ACAERN OCCCN1CC[C@@H](O)C(F)(F)C1 661400883 409640619 /nfs/dbraw/zinc/64/06/19/409640619.db2.gz ZIJMEUGKYHRATE-SSDOTTSWSA-N 0 0 195.209 0.071 10 0 ACAERN CCN1CC[C@H](O)C(F)(F)C1 661397348 409640656 /nfs/dbraw/zinc/64/06/56/409640656.db2.gz FCVHQHLBWMLRDQ-LURJTMIESA-N 0 0 165.183 0.708 10 0 ACAERN COCCN1CC[C@H](O)C(F)(F)C1 661398872 409641028 /nfs/dbraw/zinc/64/10/28/409641028.db2.gz RLOOXCKAGZKUGV-ZETCQYMHSA-N 0 0 195.209 0.335 10 0 ACAERN C[C@@H](O)CN1CC[C@H](O)C(F)(F)C1 661408939 409641172 /nfs/dbraw/zinc/64/11/72/409641172.db2.gz SQIPNEASWDBBJL-RQJHMYQMSA-N 0 0 195.209 0.069 10 0 ACAERN OCCCN1CC[C@H](O)C(F)(F)C1 661400884 409641753 /nfs/dbraw/zinc/64/17/53/409641753.db2.gz ZIJMEUGKYHRATE-ZETCQYMHSA-N 0 0 195.209 0.071 10 0 ACAERN CCN1CC[C@@H](O)C(F)(F)C1 661397354 409642401 /nfs/dbraw/zinc/64/24/01/409642401.db2.gz FCVHQHLBWMLRDQ-ZCFIWIBFSA-N 0 0 165.183 0.708 10 0 ACAERN CC(C)O[C@@]1(C(N)=O)CCOC1 307420972 409643810 /nfs/dbraw/zinc/64/38/10/409643810.db2.gz HQKTZZYAHCZRQI-QMMMGPOBSA-N 0 0 173.212 0.056 10 0 ACAERN CC(C)NC(=O)[C@@H](N)C(F)(F)F 307443073 409644074 /nfs/dbraw/zinc/64/40/74/409644074.db2.gz BDVDXJAXUGVPFU-SCSAIBSYSA-N 0 0 184.161 0.401 10 0 ACAERN C[C@@H](C(N)=O)N1C[C@@H](C)C(=O)[C@H](C)C1 661545420 409644694 /nfs/dbraw/zinc/64/46/94/409644694.db2.gz WSQYGCIPGWFQPQ-PRJMDXOYSA-N 0 0 198.266 0.017 10 0 ACAERN C[C@@H]1COC2(CCC2)CN1CC(N)=O 661472715 409644764 /nfs/dbraw/zinc/64/47/64/409644764.db2.gz XSVHFCPPZCGWGH-MRVPVSSYSA-N 0 0 198.266 0.115 10 0 ACAERN C[C@@H]1CN([C@H](C)C(N)=O)C[C@@H](C)C1=O 661545419 409644797 /nfs/dbraw/zinc/64/47/97/409644797.db2.gz WSQYGCIPGWFQPQ-BWZBUEFSSA-N 0 0 198.266 0.017 10 0 ACAERN C[C@@H]1CN([C@@H]2CCOC2)C[C@@H](C)C1=O 661539290 409645282 /nfs/dbraw/zinc/64/52/82/409645282.db2.gz PKQZJTIBQLGXGN-OPRDCNLKSA-N 0 0 197.278 0.932 10 0 ACAERN CC(C)O[C@]1(C(N)=O)CCOC1 307420967 409645471 /nfs/dbraw/zinc/64/54/71/409645471.db2.gz HQKTZZYAHCZRQI-MRVPVSSYSA-N 0 0 173.212 0.056 10 0 ACAERN COC1(C(=O)N(C)C#N)CCCC1 307418594 409645521 /nfs/dbraw/zinc/64/55/21/409645521.db2.gz LGDMKDYQXIBOMV-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN CC(C)NC(=O)[C@H](N)C(F)(F)F 307443072 409645611 /nfs/dbraw/zinc/64/56/11/409645611.db2.gz BDVDXJAXUGVPFU-BYPYZUCNSA-N 0 0 184.161 0.401 10 0 ACAERN C[C@H]1COC2(CCC2)CN1CC(N)=O 661472722 409645977 /nfs/dbraw/zinc/64/59/77/409645977.db2.gz XSVHFCPPZCGWGH-QMMMGPOBSA-N 0 0 198.266 0.115 10 0 ACAERN C[C@@H]1CN([C@H]2CCOC2)C[C@@H](C)C1=O 661539289 409647085 /nfs/dbraw/zinc/64/70/85/409647085.db2.gz PKQZJTIBQLGXGN-BBBLOLIVSA-N 0 0 197.278 0.932 10 0 ACAERN COCCN1C[C@@H](C)C(=O)[C@H](C)C1 661544775 409647104 /nfs/dbraw/zinc/64/71/04/409647104.db2.gz JHKCADXPEPXCJW-RKDXNWHRSA-N 0 0 185.267 0.790 10 0 ACAERN CCO[C@H]1C[C@H](NC(=O)N2CCC2)C1 661659021 409651212 /nfs/dbraw/zinc/65/12/12/409651212.db2.gz OIJYVKSXUPUDLV-KYZUINATSA-N 0 0 198.266 0.969 10 0 ACAERN C[C@@]1(c2nc(CN)no2)CCCCN1 307509435 409651284 /nfs/dbraw/zinc/65/12/84/409651284.db2.gz NVZBKSLIWXDLNW-VIFPVBQESA-N 0 0 196.254 0.517 10 0 ACAERN C/C=C/CNC(=O)[C@H]1CCC(=O)NC1 307489292 409651487 /nfs/dbraw/zinc/65/14/87/409651487.db2.gz OSACLOQXHPPHMC-SGJFDWMWSA-N 0 0 196.250 0.205 10 0 ACAERN C[C@]1(c2nc(CN)no2)CCCCN1 307509431 409651496 /nfs/dbraw/zinc/65/14/96/409651496.db2.gz NVZBKSLIWXDLNW-SECBINFHSA-N 0 0 196.254 0.517 10 0 ACAERN COc1cc(N2CCCCN2)ncn1 307516672 409652454 /nfs/dbraw/zinc/65/24/54/409652454.db2.gz VVRRYDXHOINPHD-UHFFFAOYSA-N 0 0 194.238 0.590 10 0 ACAERN C/C=C/CNC(=O)[C@@H]1CCC(=O)NC1 307489294 409652756 /nfs/dbraw/zinc/65/27/56/409652756.db2.gz OSACLOQXHPPHMC-UFUPEUMYSA-N 0 0 196.250 0.205 10 0 ACAERN Cc1[nH]nc(-c2nc(CN)no2)c1C 307578665 409655937 /nfs/dbraw/zinc/65/59/37/409655937.db2.gz OCDREGQCBMHLBJ-UHFFFAOYSA-N 0 0 193.210 0.535 10 0 ACAERN O[C@@]12CCN(Cc3c[nH]cn3)C[C@@H]1C2 661720133 409657546 /nfs/dbraw/zinc/65/75/46/409657546.db2.gz CUIDCCCTWZOJEV-WCBMZHEXSA-N 0 0 193.250 0.366 10 0 ACAERN O[C@@]12CCN(Cc3cc[nH]n3)C[C@@H]1C2 661720689 409658376 /nfs/dbraw/zinc/65/83/76/409658376.db2.gz FONLLIAUYQTCNE-WCBMZHEXSA-N 0 0 193.250 0.366 10 0 ACAERN c1cnc(NC2COCCOC2)cn1 307614184 409659370 /nfs/dbraw/zinc/65/93/70/409659370.db2.gz OBMUPDNPOPUQIC-UHFFFAOYSA-N 0 0 195.222 0.304 10 0 ACAERN OCCn1ccc(-c2nccs2)n1 307611582 409659619 /nfs/dbraw/zinc/65/96/19/409659619.db2.gz GSINGIDQLJPPSL-UHFFFAOYSA-N 0 0 195.247 0.999 10 0 ACAERN 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409703832 /nfs/dbraw/zinc/70/38/32/409703832.db2.gz PVNBLQRMTVSRCO-IUCAKERBSA-N 0 0 183.251 0.795 10 0 ACAERN CC[C@@H](NC(=O)C1=CCC1)C(N)=O 308237104 409704441 /nfs/dbraw/zinc/70/44/41/409704441.db2.gz REMGASOGYRTRNV-SSDOTTSWSA-N 0 0 182.223 0.087 10 0 ACAERN CC[C@H](NC(=O)C1=CCC1)C(N)=O 308237107 409704841 /nfs/dbraw/zinc/70/48/41/409704841.db2.gz REMGASOGYRTRNV-ZETCQYMHSA-N 0 0 182.223 0.087 10 0 ACAERN CC[C@H](NC(=O)[C@H](C)CC)C(N)=O 308314948 409710411 /nfs/dbraw/zinc/71/04/11/409710411.db2.gz UTLLRZLMTRCXNT-RQJHMYQMSA-N 0 0 186.255 0.413 10 0 ACAERN O=C(NCCCCF)C1(O)CCC1 308291842 409705958 /nfs/dbraw/zinc/70/59/58/409705958.db2.gz KFFYJIYAEYJBBZ-UHFFFAOYSA-N 0 0 189.230 0.767 10 0 ACAERN CC(C)[C@H](O)C(=O)NCCCCF 308289316 409706302 /nfs/dbraw/zinc/70/63/02/409706302.db2.gz DQYOZSHXXRBRQB-QMMMGPOBSA-N 0 0 191.246 0.869 10 0 ACAERN CC(C)[C@@H](O)C(=O)NCCCCF 308289314 409707271 /nfs/dbraw/zinc/70/72/71/409707271.db2.gz DQYOZSHXXRBRQB-MRVPVSSYSA-N 0 0 191.246 0.869 10 0 ACAERN 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0 0 195.209 0.871 10 0 ACAERN C[C@@H](O)C(=O)NCCC1=CCCC1 308363725 409713641 /nfs/dbraw/zinc/71/36/41/409713641.db2.gz GEHOCLNAEOPYMU-MRVPVSSYSA-N 0 0 183.251 0.984 10 0 ACAERN C[C@@H](O)C(=O)NCCC1(F)CCC1 308358529 409714519 /nfs/dbraw/zinc/71/45/19/409714519.db2.gz CDCREPZCUPYULE-SSDOTTSWSA-N 0 0 189.230 0.766 10 0 ACAERN C[C@H](O)CNC(=O)NCCCCF 308386541 409714618 /nfs/dbraw/zinc/71/46/18/409714618.db2.gz VAJPPQHASIPULD-ZETCQYMHSA-N 0 0 192.234 0.416 10 0 ACAERN C[C@H](O)C(=O)NCCc1ccsc1 308389046 409714882 /nfs/dbraw/zinc/71/48/82/409714882.db2.gz WVABHWHHQNSZGW-ZETCQYMHSA-N 0 0 199.275 0.788 10 0 ACAERN C[C@@H](CO)NC(=O)NCCCCF 308364351 409716485 /nfs/dbraw/zinc/71/64/85/409716485.db2.gz GTQATFOBVYPHPQ-ZETCQYMHSA-N 0 0 192.234 0.416 10 0 ACAERN C[C@@H](O)C(=O)NCCc1ccsc1 308389045 409716572 /nfs/dbraw/zinc/71/65/72/409716572.db2.gz WVABHWHHQNSZGW-SSDOTTSWSA-N 0 0 199.275 0.788 10 0 ACAERN O=C(NCCCCF)[C@H]1CCOC1 308415574 409717992 /nfs/dbraw/zinc/71/79/92/409717992.db2.gz QNTYWSXNVSWLRX-QMMMGPOBSA-N 0 0 189.230 0.889 10 0 ACAERN CCCNC(=O)[C@H](N)C(F)(F)F 308407053 409718008 /nfs/dbraw/zinc/71/80/08/409718008.db2.gz MNUBHEWIDKNACB-BYPYZUCNSA-N 0 0 184.161 0.402 10 0 ACAERN O=C(NCCCCF)c1cnc[nH]1 308403773 409718024 /nfs/dbraw/zinc/71/80/24/409718024.db2.gz KGKYVXTVEMKMFG-UHFFFAOYSA-N 0 0 185.202 0.889 10 0 ACAERN O=C(NCCCCF)[C@@H]1CCOC1 308415571 409718725 /nfs/dbraw/zinc/71/87/25/409718725.db2.gz QNTYWSXNVSWLRX-MRVPVSSYSA-N 0 0 189.230 0.889 10 0 ACAERN CCCNC(=O)[C@@H](N)C(F)(F)F 308407055 409719382 /nfs/dbraw/zinc/71/93/82/409719382.db2.gz MNUBHEWIDKNACB-SCSAIBSYSA-N 0 0 184.161 0.402 10 0 ACAERN CC[C@H]1CCN1C(=O)NCCOC 308406180 409720060 /nfs/dbraw/zinc/72/00/60/409720060.db2.gz JTUWTHQPCNOMMP-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN C[C@@]1(C(F)F)CN(CCO)CCO1 662370446 409722561 /nfs/dbraw/zinc/72/25/61/409722561.db2.gz CZRDRPQPPPZJGJ-QMMMGPOBSA-N 0 0 195.209 0.335 10 0 ACAERN O=C(NCCCCF)c1ccn[nH]1 308424264 409722699 /nfs/dbraw/zinc/72/26/99/409722699.db2.gz VQAUDWYAEAYWGR-UHFFFAOYSA-N 0 0 185.202 0.889 10 0 ACAERN CC[C@H](NC(=O)C1CCC1)C(N)=O 308468293 409722713 /nfs/dbraw/zinc/72/27/13/409722713.db2.gz JSEZCOQHTOAQQI-ZETCQYMHSA-N 0 0 184.239 0.167 10 0 ACAERN C[C@]1(C(F)F)CN(CCO)CCO1 662370444 409722947 /nfs/dbraw/zinc/72/29/47/409722947.db2.gz CZRDRPQPPPZJGJ-MRVPVSSYSA-N 0 0 195.209 0.335 10 0 ACAERN COCCNC(=O)[C@@H]1OCC[C@@H]1C 308456962 409724514 /nfs/dbraw/zinc/72/45/14/409724514.db2.gz GHURJZFBCNVXBU-JGVFFNPUSA-N 0 0 187.239 0.174 10 0 ACAERN O=C(NCCCO)NCCCCF 308430991 409724524 /nfs/dbraw/zinc/72/45/24/409724524.db2.gz ZTKAMODBRXSTGJ-UHFFFAOYSA-N 0 0 192.234 0.418 10 0 ACAERN CC[C@H](NC(=O)[C@H]1C[C@@H]1C)C(N)=O 308495509 409726027 /nfs/dbraw/zinc/72/60/27/409726027.db2.gz TXSXRHRWDYKULZ-ACZMJKKPSA-N 0 0 184.239 0.023 10 0 ACAERN CC[C@H](NC(=O)[C@@H]1C[C@H]1C)C(N)=O 308495971 409726301 /nfs/dbraw/zinc/72/63/01/409726301.db2.gz TXSXRHRWDYKULZ-QYNIQEEDSA-N 0 0 184.239 0.023 10 0 ACAERN CC[C@H](NC(=O)[C@H]1C[C@H]1C)C(N)=O 308495974 409726657 /nfs/dbraw/zinc/72/66/57/409726657.db2.gz TXSXRHRWDYKULZ-VQVTYTSYSA-N 0 0 184.239 0.023 10 0 ACAERN CC[C@H](NC(=O)[C@@H]1C[C@@H]1C)C(N)=O 308495977 409726693 /nfs/dbraw/zinc/72/66/93/409726693.db2.gz TXSXRHRWDYKULZ-XVMARJQXSA-N 0 0 184.239 0.023 10 0 ACAERN Cn1nnnc1CN1CC2CC1(C)C2 662383608 409726750 /nfs/dbraw/zinc/72/67/50/409726750.db2.gz MEFTZUUHZOQKHH-UHFFFAOYSA-N 0 0 193.254 0.194 10 0 ACAERN COCCNC(=O)[C@@H]1CC[C@H](C)O1 308504533 409726902 /nfs/dbraw/zinc/72/69/02/409726902.db2.gz YOGJKLMNYCJFMV-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN COC[C@@H](C)C(=O)N(C)C[C@@H](C)O 308498294 409727394 /nfs/dbraw/zinc/72/73/94/409727394.db2.gz VEKZXLDFDMDORK-HTQZYQBOSA-N 0 0 189.255 0.108 10 0 ACAERN COC[C@H](C)C(=O)N(C)C[C@@H](C)O 308498295 409727473 /nfs/dbraw/zinc/72/74/73/409727473.db2.gz VEKZXLDFDMDORK-JGVFFNPUSA-N 0 0 189.255 0.108 10 0 ACAERN Cn1cnnc1CN1CC2CC1(C)C2 662383849 409727501 /nfs/dbraw/zinc/72/75/01/409727501.db2.gz GOGUOPVNPDNGDQ-UHFFFAOYSA-N 0 0 192.266 0.799 10 0 ACAERN Cn1nnc(CN2CC3CC2(C)C3)n1 662385579 409727653 /nfs/dbraw/zinc/72/76/53/409727653.db2.gz WZDWUCXBGCONHS-UHFFFAOYSA-N 0 0 193.254 0.194 10 0 ACAERN Cn1cc(CN2CC3CC2(C)C3)nn1 662385034 409727727 /nfs/dbraw/zinc/72/77/27/409727727.db2.gz GODGDQZIDTVJCB-UHFFFAOYSA-N 0 0 192.266 0.799 10 0 ACAERN Cn1ncnc1CN1CC2CC1(C)C2 662383258 409728051 /nfs/dbraw/zinc/72/80/51/409728051.db2.gz JVIDUVPQORVEDR-UHFFFAOYSA-N 0 0 192.266 0.799 10 0 ACAERN CC12CC(C[N@@H+]1Cc1n[nH]c(=O)[n-]1)C2 662384888 409729054 /nfs/dbraw/zinc/72/90/54/409729054.db2.gz AHFYKFBBLMIDSQ-UHFFFAOYSA-N 0 0 194.238 0.495 10 0 ACAERN CO[C@H](C)C(=O)N1CC(C2CC2)C1 308506933 409729402 /nfs/dbraw/zinc/72/94/02/409729402.db2.gz ZSGGZNFIWGLQEY-SSDOTTSWSA-N 0 0 183.251 0.890 10 0 ACAERN CO[C@@H](C)C(=O)N1CC(C2CC2)C1 308506934 409730451 /nfs/dbraw/zinc/73/04/51/409730451.db2.gz ZSGGZNFIWGLQEY-ZETCQYMHSA-N 0 0 183.251 0.890 10 0 ACAERN N[C@@H](C(=O)NCC1CC1)C(F)(F)F 308530633 409732939 /nfs/dbraw/zinc/73/29/39/409732939.db2.gz RSBOBICCOXKXLC-YFKPBYRVSA-N 0 0 196.172 0.402 10 0 ACAERN N[C@H](C(=O)NCC1CC1)C(F)(F)F 308530631 409734479 /nfs/dbraw/zinc/73/44/79/409734479.db2.gz RSBOBICCOXKXLC-RXMQYKEDSA-N 0 0 196.172 0.402 10 0 ACAERN CC[C@@H](C)[C@H](N)c1nc(CN)no1 308596792 409739584 /nfs/dbraw/zinc/73/95/84/409739584.db2.gz ZBUZOZTWRYOWBL-VDTYLAMSSA-N 0 0 184.243 0.574 10 0 ACAERN CC[C@@H](C)[C@@H](N)c1nc(CN)no1 308596791 409739736 /nfs/dbraw/zinc/73/97/36/409739736.db2.gz ZBUZOZTWRYOWBL-IYSWYEEDSA-N 0 0 184.243 0.574 10 0 ACAERN CC[C@H](C)[C@@H](N)c1nc(CN)no1 308596788 409741590 /nfs/dbraw/zinc/74/15/90/409741590.db2.gz ZBUZOZTWRYOWBL-CAHLUQPWSA-N 0 0 184.243 0.574 10 0 ACAERN CCCCNC(=O)[C@@H](N)C(F)(F)F 308660521 409746412 /nfs/dbraw/zinc/74/64/12/409746412.db2.gz PRIRRTKCIRKIJO-RXMQYKEDSA-N 0 0 198.188 0.792 10 0 ACAERN CC(C)CNC(=O)[C@H](N)C(F)(F)F 308652697 409746485 /nfs/dbraw/zinc/74/64/85/409746485.db2.gz LUSVYQNGGNPQFW-YFKPBYRVSA-N 0 0 198.188 0.648 10 0 ACAERN CCCCNC(=O)[C@H](N)C(F)(F)F 308660522 409747439 /nfs/dbraw/zinc/74/74/39/409747439.db2.gz PRIRRTKCIRKIJO-YFKPBYRVSA-N 0 0 198.188 0.792 10 0 ACAERN CCN(CC)C(=O)[C@@H](N)C(F)(F)F 308675213 409749492 /nfs/dbraw/zinc/74/94/92/409749492.db2.gz VYYSQGGXTIOGMY-RXMQYKEDSA-N 0 0 198.188 0.744 10 0 ACAERN CCN(CC)C(=O)[C@H](N)C(F)(F)F 308675215 409750233 /nfs/dbraw/zinc/75/02/33/409750233.db2.gz VYYSQGGXTIOGMY-YFKPBYRVSA-N 0 0 198.188 0.744 10 0 ACAERN CC(C)[C@@H](c1nc(CN)no1)N(C)C 308815731 409752698 /nfs/dbraw/zinc/75/26/98/409752698.db2.gz DZYYPJVFTBLLTG-QMMMGPOBSA-N 0 0 198.270 0.787 10 0 ACAERN CC(C)[C@H](c1nc(CN)no1)N(C)C 308815727 409753916 /nfs/dbraw/zinc/75/39/16/409753916.db2.gz DZYYPJVFTBLLTG-MRVPVSSYSA-N 0 0 198.270 0.787 10 0 ACAERN CNC(=O)N[C@@H](C)c1nccn1C 663236556 409772215 /nfs/dbraw/zinc/77/22/15/409772215.db2.gz GTMVMRMYOUTYFQ-LURJTMIESA-N 0 0 182.227 0.410 10 0 ACAERN CC(C)NC(=O)N1CCC2(COC2)C1 663237334 409772513 /nfs/dbraw/zinc/77/25/13/409772513.db2.gz ZPKQUZRVJIIJRG-UHFFFAOYSA-N 0 0 198.266 0.827 10 0 ACAERN CNC(=O)N1CCc2nccnc2C1 663235254 409772620 /nfs/dbraw/zinc/77/26/20/409772620.db2.gz FEEBKBSOVMAQEV-UHFFFAOYSA-N 0 0 192.222 0.174 10 0 ACAERN CC1(C)[C@H](CNC(N)=O)C1(F)F 663235172 409772663 /nfs/dbraw/zinc/77/26/63/409772663.db2.gz ZJBBWSQUIKDKGR-BYPYZUCNSA-N 0 0 178.182 0.946 10 0 ACAERN CC1(C)[C@@H](CNC(N)=O)C1(F)F 663235173 409772695 /nfs/dbraw/zinc/77/26/95/409772695.db2.gz ZJBBWSQUIKDKGR-SCSAIBSYSA-N 0 0 178.182 0.946 10 0 ACAERN CNC(=O)N1CCC2(COC2)C1 663235433 409772758 /nfs/dbraw/zinc/77/27/58/409772758.db2.gz JWBHUYAGDPYHFD-UHFFFAOYSA-N 0 0 170.212 0.048 10 0 ACAERN CNC(=O)N[C@H](C)c1nccn1C 663236558 409772908 /nfs/dbraw/zinc/77/29/08/409772908.db2.gz GTMVMRMYOUTYFQ-ZCFIWIBFSA-N 0 0 182.227 0.410 10 0 ACAERN Cn1ncn(C[C@H]2C[C@@H]3C[C@@H]3C2)c1=O 663248405 409774168 /nfs/dbraw/zinc/77/41/68/409774168.db2.gz MQAKTLKYFGIHIY-AYMMMOKOSA-N 0 0 193.250 0.628 10 0 ACAERN CC(C)NC(=O)NC1CC(CO)C1 663243364 409774211 /nfs/dbraw/zinc/77/42/11/409774211.db2.gz YLZJQQOZPRKJCS-UHFFFAOYSA-N 0 0 186.255 0.465 10 0 ACAERN Cn1cnc(=O)n1C[C@H]1C[C@@H]2C[C@@H]2C1 663245880 409774291 /nfs/dbraw/zinc/77/42/91/409774291.db2.gz RXFKMVGUBBIRFG-AYMMMOKOSA-N 0 0 193.250 0.628 10 0 ACAERN CCOCC(=O)N1Cc2c[nH]nc2C1 311697640 409774323 /nfs/dbraw/zinc/77/43/23/409774323.db2.gz QXJWULOZUOOFKZ-UHFFFAOYSA-N 0 0 195.222 0.288 10 0 ACAERN O=C(NCC1CC1)NC1CC(CO)C1 663243091 409774341 /nfs/dbraw/zinc/77/43/41/409774341.db2.gz WRPGEUHHOYRKGQ-UHFFFAOYSA-N 0 0 198.266 0.467 10 0 ACAERN CNC(=O)N1CC2CC1(C)C2 663240558 409774429 /nfs/dbraw/zinc/77/44/29/409774429.db2.gz BBKPDYBBJMAAOW-UHFFFAOYSA-N 0 0 154.213 0.810 10 0 ACAERN C[C@@H](O)[C@H](NC(N)=O)c1ccccc1 663242406 409774511 /nfs/dbraw/zinc/77/45/11/409774511.db2.gz VTGNYKOWUARJHA-APPZFPTMSA-N 0 0 194.234 0.777 10 0 ACAERN C[C@H](O)[C@H](NC(N)=O)c1ccccc1 663242407 409774675 /nfs/dbraw/zinc/77/46/75/409774675.db2.gz VTGNYKOWUARJHA-CBAPKCEASA-N 0 0 194.234 0.777 10 0 ACAERN C[C@H](O)[C@@H](NC(N)=O)c1ccccc1 663242409 409775237 /nfs/dbraw/zinc/77/52/37/409775237.db2.gz VTGNYKOWUARJHA-IONNQARKSA-N 0 0 194.234 0.777 10 0 ACAERN COCCNC(=O)N1CC2CC1(C)C2 663242854 409775259 /nfs/dbraw/zinc/77/52/59/409775259.db2.gz UEBDLKBEHVADCZ-UHFFFAOYSA-N 0 0 198.266 0.827 10 0 ACAERN CCCc1nccnc1N(C)CCO 663314815 409776348 /nfs/dbraw/zinc/77/63/48/409776348.db2.gz NFFSNLLEORIBKX-UHFFFAOYSA-N 0 0 195.266 0.858 10 0 ACAERN CCCc1nccnc1NCCO 663315118 409777118 /nfs/dbraw/zinc/77/71/18/409777118.db2.gz QXPHFFXNDFGNFG-UHFFFAOYSA-N 0 0 181.239 0.833 10 0 ACAERN Cc1noc([C@@H]2[C@H]3COC[C@H]32)n1 663304296 409777510 /nfs/dbraw/zinc/77/75/10/409777510.db2.gz DPYRANILSJDWKX-ZMONIFLSSA-N 0 0 166.180 0.738 10 0 ACAERN OCCNc1cc(CO)c(F)cn1 663315534 409777937 /nfs/dbraw/zinc/77/79/37/409777937.db2.gz XSAQVQOSGAZFIG-UHFFFAOYSA-N 0 0 186.186 0.117 10 0 ACAERN Cc1noc(CCc2cn(C)nn2)n1 663305059 409777988 /nfs/dbraw/zinc/77/79/88/409777988.db2.gz LFJHXVBYDYNKAI-UHFFFAOYSA-N 0 0 193.210 0.292 10 0 ACAERN FCCOCCNCc1cocn1 663340933 409778255 /nfs/dbraw/zinc/77/82/55/409778255.db2.gz LAKIPSNUZXZTOK-UHFFFAOYSA-N 0 0 188.202 0.750 10 0 ACAERN Cn1[nH]cnc1=NCCOC(C)(C)C 663476867 409783099 /nfs/dbraw/zinc/78/30/99/409783099.db2.gz MVXLMKCDMFPKKJ-UHFFFAOYSA-N 0 0 198.270 0.464 10 0 ACAERN O=C(Nc1cc[nH]n1)[C@H]1CC12CC2 335034334 409789843 /nfs/dbraw/zinc/78/98/43/409789843.db2.gz PZOGOXRUPNEBIM-ZCFIWIBFSA-N 0 0 177.207 1.148 10 0 ACAERN O=C(Nc1cc[nH]n1)[C@@H]1CC12CC2 335034332 409789940 /nfs/dbraw/zinc/78/99/40/409789940.db2.gz PZOGOXRUPNEBIM-LURJTMIESA-N 0 0 177.207 1.148 10 0 ACAERN CNC(=O)N1CC2(CCC2)OC[C@H]1C 663669078 409795422 /nfs/dbraw/zinc/79/54/22/409795422.db2.gz IQKZODGTBCBIGQ-MRVPVSSYSA-N 0 0 198.266 0.969 10 0 ACAERN CCCc1nccnc1N1CC(O)C1 663530864 409792164 /nfs/dbraw/zinc/79/21/64/409792164.db2.gz OIMVKBHBTNZGPT-UHFFFAOYSA-N 0 0 193.250 0.610 10 0 ACAERN CN(Cc1cc[nH]n1)c1ncnn1C 663591152 409792341 /nfs/dbraw/zinc/79/23/41/409792341.db2.gz IIVARZHAHBDFNJ-UHFFFAOYSA-N 0 0 192.226 0.175 10 0 ACAERN C[C@@H](F)CCNc1nccc(CO)n1 378763050 409797679 /nfs/dbraw/zinc/79/76/79/409797679.db2.gz WTBQOIIGMRPYNA-SSDOTTSWSA-N 0 0 199.229 0.551 10 0 ACAERN Cc1noc(NC(=O)[C@@H]2CC23CC3)n1 335640739 409793182 /nfs/dbraw/zinc/79/31/82/409793182.db2.gz SHSCRIMJYDNEJX-LURJTMIESA-N 0 0 193.206 0.539 10 0 ACAERN Cc1noc(NC(=O)[C@H]2CC23CC3)n1 335640740 409793253 /nfs/dbraw/zinc/79/32/53/409793253.db2.gz SHSCRIMJYDNEJX-ZCFIWIBFSA-N 0 0 193.206 0.539 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1cn(C)cn1 336170108 409794143 /nfs/dbraw/zinc/79/41/43/409794143.db2.gz ZBBUCYFZEOJZKF-SFYZADRCSA-N 0 0 193.250 0.948 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1cn(C)cn1 336170106 409794604 /nfs/dbraw/zinc/79/46/04/409794604.db2.gz ZBBUCYFZEOJZKF-HTQZYQBOSA-N 0 0 193.250 0.948 10 0 ACAERN Cc1cc(NC(=O)C2=CCC2)nn1C 335975163 409794633 /nfs/dbraw/zinc/79/46/33/409794633.db2.gz SQXGFOZJJKQJQN-UHFFFAOYSA-N 0 0 191.234 1.387 10 0 ACAERN CN(CC1CC1)C(=O)Nc1ccon1 336007726 409794803 /nfs/dbraw/zinc/79/48/03/409794803.db2.gz RSBQYBWSAKNCTO-UHFFFAOYSA-N 0 0 195.222 1.548 10 0 ACAERN CC[C@H]1CCN1C(=O)Cc1cc[nH]n1 335957632 409795117 /nfs/dbraw/zinc/79/51/17/409795117.db2.gz CSSVRXKAKAKBCF-VIFPVBQESA-N 0 0 193.250 0.963 10 0 ACAERN CC[C@@H]1CCN1C(=O)Cc1cc[nH]n1 335957631 409795180 /nfs/dbraw/zinc/79/51/80/409795180.db2.gz CSSVRXKAKAKBCF-SECBINFHSA-N 0 0 193.250 0.963 10 0 ACAERN OCCC1CN(c2cnccn2)C1 663772832 409795279 /nfs/dbraw/zinc/79/52/79/409795279.db2.gz LKJBQGICUOSNIW-UHFFFAOYSA-N 0 0 179.223 0.295 10 0 ACAERN COC(C)(C)C(=O)Nc1nocc1C 336272690 409795282 /nfs/dbraw/zinc/79/52/82/409795282.db2.gz PATQNIXRMGLUOP-UHFFFAOYSA-N 0 0 198.222 1.347 10 0 ACAERN CCNC(=O)Nc1cc(C)c(C)nn1 336045084 409795601 /nfs/dbraw/zinc/79/56/01/409795601.db2.gz AEJPYGARZFGGMU-UHFFFAOYSA-N 0 0 194.238 1.235 10 0 ACAERN Cc1cnc(-n2nnnc2C)nc1 663797660 409795683 /nfs/dbraw/zinc/79/56/83/409795683.db2.gz FDYLPOYEAAOSOZ-UHFFFAOYSA-N 0 0 176.183 0.069 10 0 ACAERN CNC(=O)Nc1cc2n(n1)CCCC2 336389060 409795727 /nfs/dbraw/zinc/79/57/27/409795727.db2.gz BTFSBSAUUKFRBD-UHFFFAOYSA-N 0 0 194.238 0.971 10 0 ACAERN Cc1ccc(N2CC(CCO)C2)nn1 663773444 409795774 /nfs/dbraw/zinc/79/57/74/409795774.db2.gz OZKWEZYKTQPADU-UHFFFAOYSA-N 0 0 193.250 0.604 10 0 ACAERN CNC(=O)N1CC2(CCC2)OC[C@@H]1C 663669079 409795866 /nfs/dbraw/zinc/79/58/66/409795866.db2.gz IQKZODGTBCBIGQ-QMMMGPOBSA-N 0 0 198.266 0.969 10 0 ACAERN C[C@@H]1CCN(c2ncnn2C)C[C@@H]1F 663779011 409795918 /nfs/dbraw/zinc/79/59/18/409795918.db2.gz VWUXLVGWYAKAKA-SFYZADRCSA-N 0 0 198.245 0.999 10 0 ACAERN C[C@H]1CCN(c2ncnn2C)C[C@H]1F 663779009 409796439 /nfs/dbraw/zinc/79/64/39/409796439.db2.gz VWUXLVGWYAKAKA-JGVFFNPUSA-N 0 0 198.245 0.999 10 0 ACAERN C[C@H]1CCN(c2ncnn2C)C[C@@H]1F 663779012 409796493 /nfs/dbraw/zinc/79/64/93/409796493.db2.gz VWUXLVGWYAKAKA-YUMQZZPRSA-N 0 0 198.245 0.999 10 0 ACAERN C[C@@H]1CCN(c2ncnn2C)C[C@H]1F 663779007 409796515 /nfs/dbraw/zinc/79/65/15/409796515.db2.gz VWUXLVGWYAKAKA-HTQZYQBOSA-N 0 0 198.245 0.999 10 0 ACAERN Cc1ccc(-n2nnnc2C)nn1 663798722 409796519 /nfs/dbraw/zinc/79/65/19/409796519.db2.gz OMCSRCGJKSXDBW-UHFFFAOYSA-N 0 0 176.183 0.069 10 0 ACAERN CN(CCCCO)c1ncnn1C 663841736 409796958 /nfs/dbraw/zinc/79/69/58/409796958.db2.gz ITANMXMNXQMHDL-UHFFFAOYSA-N 0 0 184.243 0.024 10 0 ACAERN Cn1[nH]cnc1=N[C@@H]1CSC1(C)C 663885086 409797083 /nfs/dbraw/zinc/79/70/83/409797083.db2.gz VBWJBMDFJHMSMQ-ZCFIWIBFSA-N 0 0 198.295 0.543 10 0 ACAERN CN(CC1(CO)CC1)c1ncnn1C 663835051 409797111 /nfs/dbraw/zinc/79/71/11/409797111.db2.gz ZMSGROJTLYVLFP-UHFFFAOYSA-N 0 0 196.254 0.024 10 0 ACAERN Cc1cc(N2CCOCCN2)ncn1 663898929 409797122 /nfs/dbraw/zinc/79/71/22/409797122.db2.gz CNYDWWNWKVZELR-UHFFFAOYSA-N 0 0 194.238 0.126 10 0 ACAERN Cc1cnc(N[C@@H]2[C@H]3COC[C@H]32)nc1 663863930 409797227 /nfs/dbraw/zinc/79/72/27/409797227.db2.gz LGJUBELAJZKFEO-BRPSZJMVSA-N 0 0 191.234 0.842 10 0 ACAERN C[C@@H]1CN(c2cnccn2)CCC1=O 663817915 409797301 /nfs/dbraw/zinc/79/73/01/409797301.db2.gz CIDOUQNGGFRQPX-MRVPVSSYSA-N 0 0 191.234 0.892 10 0 ACAERN Cn1nnc2c(NCCF)ncnc21 663870253 409797316 /nfs/dbraw/zinc/79/73/16/409797316.db2.gz RFYTUHOLCLWVAE-UHFFFAOYSA-N 0 0 196.189 0.140 10 0 ACAERN Cn1[nH]cnc1=NCCC1(F)CCC1 663910179 409797417 /nfs/dbraw/zinc/79/74/17/409797417.db2.gz GUKDUXOAFLUOQR-UHFFFAOYSA-N 0 0 198.245 0.931 10 0 ACAERN COC[C@@H](Cn1ccccc1=O)OC 663916155 409797697 /nfs/dbraw/zinc/79/76/97/409797697.db2.gz QZHLJDNUHDLUQK-SECBINFHSA-N 0 0 197.234 0.510 10 0 ACAERN Cn1ncnc1N1CCC2(CC2)C1 663874744 409798374 /nfs/dbraw/zinc/79/83/74/409798374.db2.gz TYNGTENZPSJHEU-UHFFFAOYSA-N 0 0 178.239 0.805 10 0 ACAERN CCN1CN(c2cnccn2)CC1=O 663838750 409798810 /nfs/dbraw/zinc/79/88/10/409798810.db2.gz BYTZCHUJOXLSAP-UHFFFAOYSA-N 0 0 192.222 0.103 10 0 ACAERN Cn1[nH]cnc1=N[C@H]1CSC1(C)C 663885085 409798829 /nfs/dbraw/zinc/79/88/29/409798829.db2.gz VBWJBMDFJHMSMQ-LURJTMIESA-N 0 0 198.295 0.543 10 0 ACAERN Cc1ccc(N[C@@H]2[C@H]3COC[C@H]32)nn1 663863958 409798847 /nfs/dbraw/zinc/79/88/47/409798847.db2.gz LUNNFSQAJUZASX-MBTKJCJQSA-N 0 0 191.234 0.842 10 0 ACAERN C[C@H]1CN(c2cnccn2)CCC1=O 663817916 409798911 /nfs/dbraw/zinc/79/89/11/409798911.db2.gz CIDOUQNGGFRQPX-QMMMGPOBSA-N 0 0 191.234 0.892 10 0 ACAERN COC[C@H](Cn1ccccc1=O)OC 663916157 409799057 /nfs/dbraw/zinc/79/90/57/409799057.db2.gz QZHLJDNUHDLUQK-VIFPVBQESA-N 0 0 197.234 0.510 10 0 ACAERN Cc1nocc1CNCC(=O)N(C)C 378742617 409799084 /nfs/dbraw/zinc/79/90/84/409799084.db2.gz PXLIYOLVQIMHBW-UHFFFAOYSA-N 0 0 197.238 0.161 10 0 ACAERN c1cnc(N[C@@H]2[C@H]3COC[C@H]32)cn1 663864269 409799088 /nfs/dbraw/zinc/79/90/88/409799088.db2.gz OVXYITKTMPUTBJ-QMSLJYSESA-N 0 0 177.207 0.533 10 0 ACAERN COCCC(=O)N[C@@H]1CCO[C@@H]1C 378765919 409799216 /nfs/dbraw/zinc/79/92/16/409799216.db2.gz CRBOBOQRXVZBDU-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@H](F)CCNc1nccc(CO)n1 378763059 409799379 /nfs/dbraw/zinc/79/93/79/409799379.db2.gz WTBQOIIGMRPYNA-ZETCQYMHSA-N 0 0 199.229 0.551 10 0 ACAERN Cc1nc(C)n(C[C@@H]2COCCO2)n1 663936230 409799812 /nfs/dbraw/zinc/79/98/12/409799812.db2.gz MUFDRQQJJMLEPG-SECBINFHSA-N 0 0 197.238 0.310 10 0 ACAERN C[C@H]1CN(c2nccn(C)c2=O)[C@H]1C 663945599 409799882 /nfs/dbraw/zinc/79/98/82/409799882.db2.gz GMQCZBFYBYABCC-YUMQZZPRSA-N 0 0 193.250 0.625 10 0 ACAERN CCNS(=O)(=O)NCC[C@H](C)F 378789448 409800060 /nfs/dbraw/zinc/80/00/60/409800060.db2.gz LRGWNCIJCPVART-LURJTMIESA-N 0 0 198.263 0.178 10 0 ACAERN C[C@H]1CN(c2nccn(C)c2=O)[C@@H]1C 663945597 409800087 /nfs/dbraw/zinc/80/00/87/409800087.db2.gz GMQCZBFYBYABCC-JGVFFNPUSA-N 0 0 193.250 0.625 10 0 ACAERN COC[C@H]1CCN1c1cnccn1 663937912 409800274 /nfs/dbraw/zinc/80/02/74/409800274.db2.gz CPFYAJIPGCAWRA-MRVPVSSYSA-N 0 0 179.223 0.702 10 0 ACAERN C[C@@H]1CN(c2nccn(C)c2=O)[C@@H]1C 663945596 409800558 /nfs/dbraw/zinc/80/05/58/409800558.db2.gz GMQCZBFYBYABCC-HTQZYQBOSA-N 0 0 193.250 0.625 10 0 ACAERN Cc1nc(C)n(C[C@H]2COCCO2)n1 663936231 409800632 /nfs/dbraw/zinc/80/06/32/409800632.db2.gz MUFDRQQJJMLEPG-VIFPVBQESA-N 0 0 197.238 0.310 10 0 ACAERN C[C@H]1[C@H](C)CN1c1nccn(C)c1=O 663945598 409800788 /nfs/dbraw/zinc/80/07/88/409800788.db2.gz GMQCZBFYBYABCC-SFYZADRCSA-N 0 0 193.250 0.625 10 0 ACAERN C[C@@H](O)CN(C)C(=O)N[C@@H]1C[C@H]1C 378777883 409800882 /nfs/dbraw/zinc/80/08/82/409800882.db2.gz IHBNCZRLVYZLMP-BWZBUEFSSA-N 0 0 186.255 0.417 10 0 ACAERN FC1(F)C[C@H]1OCCn1ccnn1 663960422 409800959 /nfs/dbraw/zinc/80/09/59/409800959.db2.gz KKRIPRRIJHVDIA-ZCFIWIBFSA-N 0 0 189.165 0.702 10 0 ACAERN COC[C@@H](Cn1nc(C)nc1C)OC 663936874 409801054 /nfs/dbraw/zinc/80/10/54/409801054.db2.gz TYMBHMCOYZULCK-SECBINFHSA-N 0 0 199.254 0.556 10 0 ACAERN COC[C@@H]1CCN1c1cnccn1 663937913 409801101 /nfs/dbraw/zinc/80/11/01/409801101.db2.gz CPFYAJIPGCAWRA-QMMMGPOBSA-N 0 0 179.223 0.702 10 0 ACAERN FC1(F)C[C@@H]1OCCn1ccnn1 663960421 409801166 /nfs/dbraw/zinc/80/11/66/409801166.db2.gz KKRIPRRIJHVDIA-LURJTMIESA-N 0 0 189.165 0.702 10 0 ACAERN COC[C@H](Cn1nc(C)nc1C)OC 663936877 409801470 /nfs/dbraw/zinc/80/14/70/409801470.db2.gz TYMBHMCOYZULCK-VIFPVBQESA-N 0 0 199.254 0.556 10 0 ACAERN Cc1cnc(N2CCC23COC3)nc1 663973803 409803431 /nfs/dbraw/zinc/80/34/31/409803431.db2.gz NYMWOQRQKIRFCS-UHFFFAOYSA-N 0 0 191.234 0.764 10 0 ACAERN COC[C@H](Cn1cc(C)cn1)OC 663979659 409803474 /nfs/dbraw/zinc/80/34/74/409803474.db2.gz QZSFFBMIQPUNQS-VIFPVBQESA-N 0 0 184.239 0.853 10 0 ACAERN CCNS(=O)(=O)NCC[C@@H](C)F 378789455 409802291 /nfs/dbraw/zinc/80/22/91/409802291.db2.gz LRGWNCIJCPVART-ZCFIWIBFSA-N 0 0 198.263 0.178 10 0 ACAERN Cc1nsc(N2CCC23COC3)n1 663974631 409803257 /nfs/dbraw/zinc/80/32/57/409803257.db2.gz LHNVIAYIFAFFRW-UHFFFAOYSA-N 0 0 197.263 0.826 10 0 ACAERN CO[C@H](Cn1cccn1)[C@@H]1CCOC1 663980172 409803276 /nfs/dbraw/zinc/80/32/76/409803276.db2.gz SYUASIMTIKBWGK-NXEZZACHSA-N 0 0 196.250 0.935 10 0 ACAERN COC[C@@H](Cn1cc(C)cn1)OC 663979658 409803404 /nfs/dbraw/zinc/80/34/04/409803404.db2.gz QZSFFBMIQPUNQS-SECBINFHSA-N 0 0 184.239 0.853 10 0 ACAERN Cn1cncc1CCn1cccn1 663979684 409803407 /nfs/dbraw/zinc/80/34/07/409803407.db2.gz RMJINNXYLLLVIW-UHFFFAOYSA-N 0 0 176.223 0.859 10 0 ACAERN CC1(CO)CN(c2cnccn2)C1 663973188 409803420 /nfs/dbraw/zinc/80/34/20/409803420.db2.gz XLMZSZYINHHCOC-UHFFFAOYSA-N 0 0 179.223 0.295 10 0 ACAERN CO[C@@H](Cn1cccn1)[C@H]1CCOC1 663980174 409803457 /nfs/dbraw/zinc/80/34/57/409803457.db2.gz SYUASIMTIKBWGK-UWVGGRQHSA-N 0 0 196.250 0.935 10 0 ACAERN FC1(F)C[C@@H]1OCCn1cncn1 663975626 409803616 /nfs/dbraw/zinc/80/36/16/409803616.db2.gz RITPUZKBSLAIBX-LURJTMIESA-N 0 0 189.165 0.702 10 0 ACAERN Cc1cc(N2CCC23COC3)ncn1 663974907 409803664 /nfs/dbraw/zinc/80/36/64/409803664.db2.gz NHBMICIAEYXCKR-UHFFFAOYSA-N 0 0 191.234 0.764 10 0 ACAERN c1cnc(N2CCC23COC3)nc1 663972580 409803698 /nfs/dbraw/zinc/80/36/98/409803698.db2.gz FDBKCRITUXEAPX-UHFFFAOYSA-N 0 0 177.207 0.456 10 0 ACAERN COC[C@H](Cn1cccn1)OC 663980180 409803783 /nfs/dbraw/zinc/80/37/83/409803783.db2.gz TYJABPKPXGYLKO-QMMMGPOBSA-N 0 0 170.212 0.545 10 0 ACAERN Cc1cnn(C[C@@H]2COCCO2)c1 663979603 409803904 /nfs/dbraw/zinc/80/39/04/409803904.db2.gz QACNBNPEKQJHOI-SECBINFHSA-N 0 0 182.223 0.607 10 0 ACAERN CO[C@H](Cn1cccn1)[C@H]1CCOC1 663980176 409803975 /nfs/dbraw/zinc/80/39/75/409803975.db2.gz SYUASIMTIKBWGK-VHSXEESVSA-N 0 0 196.250 0.935 10 0 ACAERN Cc1nccc(N2CCC23COC3)n1 663973968 409804001 /nfs/dbraw/zinc/80/40/01/409804001.db2.gz DGUBPVGZSGRRHI-UHFFFAOYSA-N 0 0 191.234 0.764 10 0 ACAERN Cc1cnc(N2CC(C)(CO)C2)nc1 663970216 409804146 /nfs/dbraw/zinc/80/41/46/409804146.db2.gz ARZGCJAKCLHJBL-UHFFFAOYSA-N 0 0 193.250 0.604 10 0 ACAERN c1cnc(N2CCC23COC3)cn1 663973721 409804210 /nfs/dbraw/zinc/80/42/10/409804210.db2.gz MSCJMIZCRWGZHJ-UHFFFAOYSA-N 0 0 177.207 0.456 10 0 ACAERN Cc1cc(N2CC(C)(CO)C2)ncn1 663970625 409804370 /nfs/dbraw/zinc/80/43/70/409804370.db2.gz GMNPWCHUJONZQJ-UHFFFAOYSA-N 0 0 193.250 0.604 10 0 ACAERN FC1(F)C[C@H]1OCCn1cncn1 663975628 409804387 /nfs/dbraw/zinc/80/43/87/409804387.db2.gz RITPUZKBSLAIBX-ZCFIWIBFSA-N 0 0 189.165 0.702 10 0 ACAERN Cc1ccc(N2CCC23COC3)nn1 663974989 409804422 /nfs/dbraw/zinc/80/44/22/409804422.db2.gz WJKKYZUVKYDMNR-UHFFFAOYSA-N 0 0 191.234 0.764 10 0 ACAERN COC[C@@H](Cn1cccn1)OC 663980179 409804498 /nfs/dbraw/zinc/80/44/98/409804498.db2.gz TYJABPKPXGYLKO-MRVPVSSYSA-N 0 0 170.212 0.545 10 0 ACAERN Cn1[nH]cnc1=NC[C@@H]1C[C@H]1C1CC1 663987617 409804565 /nfs/dbraw/zinc/80/45/65/409804565.db2.gz YTUYQYVVTZNUQW-IUCAKERBSA-N 0 0 192.266 0.695 10 0 ACAERN CO[C@@H](Cn1cccn1)[C@@H]1CCOC1 663980177 409804639 /nfs/dbraw/zinc/80/46/39/409804639.db2.gz SYUASIMTIKBWGK-ZJUUUORDSA-N 0 0 196.250 0.935 10 0 ACAERN Cc1ccc(N2CC(C)(CO)C2)nn1 663970231 409804647 /nfs/dbraw/zinc/80/46/47/409804647.db2.gz AXKRFWJQTSQRHJ-UHFFFAOYSA-N 0 0 193.250 0.604 10 0 ACAERN Fc1cnc(N2CCC23COC3)nc1 663975179 409804702 /nfs/dbraw/zinc/80/47/02/409804702.db2.gz ZIOYFVGQLNETSL-UHFFFAOYSA-N 0 0 195.197 0.595 10 0 ACAERN Cc1cnn(C[C@H]2COCCO2)c1 663979604 409804735 /nfs/dbraw/zinc/80/47/35/409804735.db2.gz QACNBNPEKQJHOI-VIFPVBQESA-N 0 0 182.223 0.607 10 0 ACAERN CCc1ncn(Cc2ccno2)n1 664040795 409805587 /nfs/dbraw/zinc/80/55/87/409805587.db2.gz QPGKXPTWIYBOFE-UHFFFAOYSA-N 0 0 178.195 0.877 10 0 ACAERN c1c[nH]c(COC[C@@H]2COCCO2)n1 664033192 409805906 /nfs/dbraw/zinc/80/59/06/409805906.db2.gz NAXSFHYNRAWZME-QMMMGPOBSA-N 0 0 198.222 0.342 10 0 ACAERN CC(C)[C@H](C)n1c(=O)ncn1C 664022907 409805981 /nfs/dbraw/zinc/80/59/81/409805981.db2.gz XJGOMRWDMMRGTO-ZETCQYMHSA-N 0 0 169.228 0.799 10 0 ACAERN CC(C)=CCCn1ncn(C)c1=O 663997941 409806181 /nfs/dbraw/zinc/80/61/81/409806181.db2.gz DMPQYENNTDMYLW-UHFFFAOYSA-N 0 0 181.239 0.938 10 0 ACAERN Cn1cnn(C[C@H]2C[C@@H]3C[C@@H]3C2)c1=O 664000193 409806308 /nfs/dbraw/zinc/80/63/08/409806308.db2.gz ZGVWGNPTBUQRQB-AYMMMOKOSA-N 0 0 193.250 0.628 10 0 ACAERN Cn1cnc(=O)n1[C@@H]1COC(C)(C)C1 664021652 409806320 /nfs/dbraw/zinc/80/63/20/409806320.db2.gz HELFYQDPVJKVKM-ZETCQYMHSA-N 0 0 197.238 0.322 10 0 ACAERN c1c[nH]c(COC[C@H]2COCCO2)n1 664033190 409806447 /nfs/dbraw/zinc/80/64/47/409806447.db2.gz NAXSFHYNRAWZME-MRVPVSSYSA-N 0 0 198.222 0.342 10 0 ACAERN CCc1ncn(C[C@H](COC)OC)n1 664041043 409806673 /nfs/dbraw/zinc/80/66/73/409806673.db2.gz CMKNTNANYJYWBI-MRVPVSSYSA-N 0 0 199.254 0.502 10 0 ACAERN Cn1cc(OC[C@@H]2COCCO2)cn1 663996103 409806797 /nfs/dbraw/zinc/80/67/97/409806797.db2.gz XZEWTPOIAWPSHP-VIFPVBQESA-N 0 0 198.222 0.214 10 0 ACAERN Cn1cc(OC[C@H]2COCCO2)cn1 663996102 409806929 /nfs/dbraw/zinc/80/69/29/409806929.db2.gz XZEWTPOIAWPSHP-SECBINFHSA-N 0 0 198.222 0.214 10 0 ACAERN CCc1ncn(C[C@@H](COC)OC)n1 664041044 409806942 /nfs/dbraw/zinc/80/69/42/409806942.db2.gz CMKNTNANYJYWBI-QMMMGPOBSA-N 0 0 199.254 0.502 10 0 ACAERN Cn1cnc(=O)n1[C@H]1COC(C)(C)C1 664021650 409806994 /nfs/dbraw/zinc/80/69/94/409806994.db2.gz HELFYQDPVJKVKM-SSDOTTSWSA-N 0 0 197.238 0.322 10 0 ACAERN CC(C)[C@@H](C)n1c(=O)ncn1C 664022905 409807150 /nfs/dbraw/zinc/80/71/50/409807150.db2.gz XJGOMRWDMMRGTO-SSDOTTSWSA-N 0 0 169.228 0.799 10 0 ACAERN c1cc(OC[C@H]2COCCO2)ccn1 664014722 409807220 /nfs/dbraw/zinc/80/72/20/409807220.db2.gz DDNAHVUFUWECFK-SNVBAGLBSA-N 0 0 195.218 0.876 10 0 ACAERN c1cc(OC[C@@H]2COCCO2)ccn1 664014721 409807425 /nfs/dbraw/zinc/80/74/25/409807425.db2.gz DDNAHVUFUWECFK-JTQLQIEISA-N 0 0 195.218 0.876 10 0 ACAERN CC1(COCCc2cn[nH]n2)COC1 664047120 409809107 /nfs/dbraw/zinc/80/91/07/409809107.db2.gz XKEZVOJPBPXUHO-UHFFFAOYSA-N 0 0 197.238 0.400 10 0 ACAERN CO[C@H](C)Cn1cc2c(n1)CCOC2 664050523 409809550 /nfs/dbraw/zinc/80/95/50/409809550.db2.gz UTHIXNIGFRLJGW-MRVPVSSYSA-N 0 0 196.250 0.991 10 0 ACAERN C[C@@H](O)CCOCCc1cn[nH]n1 664047970 409808741 /nfs/dbraw/zinc/80/87/41/409808741.db2.gz ZQACXZUUBYZZAT-SSDOTTSWSA-N 0 0 185.227 0.135 10 0 ACAERN COC[C@@H]1CCN1Cc1ccon1 378861725 409808759 /nfs/dbraw/zinc/80/87/59/409808759.db2.gz RNOZZXZRGCFELP-VIFPVBQESA-N 0 0 182.223 0.895 10 0 ACAERN COC1(Cn2c(=O)ccn2C)CCC1 664048311 409808785 /nfs/dbraw/zinc/80/87/85/409808785.db2.gz GPVANZOTQLCBPR-UHFFFAOYSA-N 0 0 196.250 0.756 10 0 ACAERN CCc1ncn(C[C@@H]2COCCO2)n1 664041625 409808818 /nfs/dbraw/zinc/80/88/18/409808818.db2.gz QVGVVJRSEWPWLY-MRVPVSSYSA-N 0 0 197.238 0.256 10 0 ACAERN C[C@@H](O)CCn1cc2c(n1)CCOC2 664048796 409808976 /nfs/dbraw/zinc/80/89/76/409808976.db2.gz PBBVIOJSKQUWFA-MRVPVSSYSA-N 0 0 196.250 0.727 10 0 ACAERN CO[C@@H](Cn1c(=O)ccn1C)C1CC1 664048724 409809147 /nfs/dbraw/zinc/80/91/47/409809147.db2.gz OWYIFDNMCGJXDE-VIFPVBQESA-N 0 0 196.250 0.612 10 0 ACAERN C[C@H](O)CCOCCc1cn[nH]n1 664047971 409809307 /nfs/dbraw/zinc/80/93/07/409809307.db2.gz ZQACXZUUBYZZAT-ZETCQYMHSA-N 0 0 185.227 0.135 10 0 ACAERN C[C@H](O)CCn1cc2c(n1)CCOC2 664048799 409809426 /nfs/dbraw/zinc/80/94/26/409809426.db2.gz PBBVIOJSKQUWFA-QMMMGPOBSA-N 0 0 196.250 0.727 10 0 ACAERN Cn1ccc(=O)n1CCCCF 664049448 409809508 /nfs/dbraw/zinc/80/95/08/409809508.db2.gz VKBNTSQMSDKUFG-UHFFFAOYSA-N 0 0 172.203 0.937 10 0 ACAERN COC[C@H]1CCN1Cc1ccon1 378861724 409809648 /nfs/dbraw/zinc/80/96/48/409809648.db2.gz RNOZZXZRGCFELP-SECBINFHSA-N 0 0 182.223 0.895 10 0 ACAERN CCc1ncn(C[C@H]2COCCO2)n1 664041626 409809769 /nfs/dbraw/zinc/80/97/69/409809769.db2.gz QVGVVJRSEWPWLY-QMMMGPOBSA-N 0 0 197.238 0.256 10 0 ACAERN Cn1ccc(=O)n1CCOC1CCC1 664048531 409809790 /nfs/dbraw/zinc/80/97/90/409809790.db2.gz LFXQGVFSDPIWDN-UHFFFAOYSA-N 0 0 196.250 0.756 10 0 ACAERN CC[C@@H](Cn1c(=O)ccn1C)OC 664048013 409809803 /nfs/dbraw/zinc/80/98/03/409809803.db2.gz AVHVBSMSLGORGV-QMMMGPOBSA-N 0 0 184.239 0.612 10 0 ACAERN CO[C@@H](C)Cn1cc2c(n1)CCOC2 664050526 409810797 /nfs/dbraw/zinc/81/07/97/409810797.db2.gz UTHIXNIGFRLJGW-QMMMGPOBSA-N 0 0 196.250 0.991 10 0 ACAERN CCn1cc2c(n1)CCOC2 664049361 409810175 /nfs/dbraw/zinc/81/01/75/409810175.db2.gz FVTRLTNIZWEGTB-UHFFFAOYSA-N 0 0 152.197 0.976 10 0 ACAERN CO[C@H](Cn1c(=O)ccn1C)C1CC1 664048723 409810274 /nfs/dbraw/zinc/81/02/74/409810274.db2.gz OWYIFDNMCGJXDE-SECBINFHSA-N 0 0 196.250 0.612 10 0 ACAERN COCCn1cc2c(n1)CCOC2 664049399 409810372 /nfs/dbraw/zinc/81/03/72/409810372.db2.gz HWHVNGMHRKJNDF-UHFFFAOYSA-N 0 0 182.223 0.602 10 0 ACAERN COCCCn1cc2c(n1)CCOC2 664049363 409810392 /nfs/dbraw/zinc/81/03/92/409810392.db2.gz FZIDCIRUWQZSQP-UHFFFAOYSA-N 0 0 196.250 0.992 10 0 ACAERN Cn1ccc(=O)n1C[C@H]1CCCO1 664048059 409810460 /nfs/dbraw/zinc/81/04/60/409810460.db2.gz CTDPCTADZQUCPX-MRVPVSSYSA-N 0 0 182.223 0.366 10 0 ACAERN OCCCn1cc2c(n1)CCOC2 664049838 409810497 /nfs/dbraw/zinc/81/04/97/409810497.db2.gz LBUDBRSOWORURN-UHFFFAOYSA-N 0 0 182.223 0.338 10 0 ACAERN CCc1ncn(Cc2ccn(C)n2)n1 664041927 409810640 /nfs/dbraw/zinc/81/06/40/409810640.db2.gz ZZSBUSKLYIJXEJ-UHFFFAOYSA-N 0 0 191.238 0.622 10 0 ACAERN CC[C@H](Cn1c(=O)ccn1C)OC 664048012 409810733 /nfs/dbraw/zinc/81/07/33/409810733.db2.gz AVHVBSMSLGORGV-MRVPVSSYSA-N 0 0 184.239 0.612 10 0 ACAERN CCOCCn1cc2c(n1)CCOC2 664050032 409810743 /nfs/dbraw/zinc/81/07/43/409810743.db2.gz PSBYOLCRVZBWIV-UHFFFAOYSA-N 0 0 196.250 0.992 10 0 ACAERN Cn1ccc(=O)n1CCC1(O)CCC1 664049057 409810840 /nfs/dbraw/zinc/81/08/40/409810840.db2.gz RYCCIXNXLRVJLX-UHFFFAOYSA-N 0 0 196.250 0.492 10 0 ACAERN Cn1ccc(=O)n1C[C@@H]1CCCO1 664048060 409810855 /nfs/dbraw/zinc/81/08/55/409810855.db2.gz CTDPCTADZQUCPX-QMMMGPOBSA-N 0 0 182.223 0.366 10 0 ACAERN Cn1ccc(=O)n1CCOCC1CC1 664051387 409811880 /nfs/dbraw/zinc/81/18/80/409811880.db2.gz NNNLYRHKGULZEA-UHFFFAOYSA-N 0 0 196.250 0.613 10 0 ACAERN CC(C)NC(=O)COc1ccnnc1 664070330 409811946 /nfs/dbraw/zinc/81/19/46/409811946.db2.gz VMHAUGGTHGHQFJ-UHFFFAOYSA-N 0 0 195.222 0.380 10 0 ACAERN Cn1ccc(=O)n1CC[C@H]1CCCO1 664052206 409811967 /nfs/dbraw/zinc/81/19/67/409811967.db2.gz YFNSPFAKNFEFSX-SECBINFHSA-N 0 0 196.250 0.756 10 0 ACAERN OCCCOc1ccnnc1 664069635 409812074 /nfs/dbraw/zinc/81/20/74/409812074.db2.gz VGROQAPHGKPRKJ-UHFFFAOYSA-N 0 0 154.169 0.238 10 0 ACAERN COCCCCn1c(=O)ccn1C 664052165 409812093 /nfs/dbraw/zinc/81/20/93/409812093.db2.gz WKLCZCKDWRZHQW-UHFFFAOYSA-N 0 0 184.239 0.613 10 0 ACAERN CCOCCOc1ccnnc1 664067676 409812102 /nfs/dbraw/zinc/81/21/02/409812102.db2.gz BTRKCILZUKXTEC-UHFFFAOYSA-N 0 0 168.196 0.892 10 0 ACAERN O=C(COc1ccnnc1)NC1CC1 664069160 409812135 /nfs/dbraw/zinc/81/21/35/409812135.db2.gz KOQURCCRWXIPKZ-UHFFFAOYSA-N 0 0 193.206 0.134 10 0 ACAERN COC[C@H](COc1ccnnc1)OC 664065966 409812262 /nfs/dbraw/zinc/81/22/62/409812262.db2.gz DHTOXUHAMPLDTQ-SECBINFHSA-N 0 0 198.222 0.517 10 0 ACAERN c1cc(OC[C@@H]2CCOC2)cnn1 664070356 409812288 /nfs/dbraw/zinc/81/22/88/409812288.db2.gz WKWSMUITPVGFGX-MRVPVSSYSA-N 0 0 180.207 0.892 10 0 ACAERN c1cc(OC[C@H]2CCOC2)cnn1 664070357 409812342 /nfs/dbraw/zinc/81/23/42/409812342.db2.gz WKWSMUITPVGFGX-QMMMGPOBSA-N 0 0 180.207 0.892 10 0 ACAERN Cc1noc(COc2ccnnc2)n1 664069456 409812392 /nfs/dbraw/zinc/81/23/92/409812392.db2.gz RWRUJRZBCWAZGY-UHFFFAOYSA-N 0 0 192.178 0.747 10 0 ACAERN Cn1ccc(=O)n1CCC1CC1 664052178 409812430 /nfs/dbraw/zinc/81/24/30/409812430.db2.gz XGYADVQIRLFTMZ-UHFFFAOYSA-N 0 0 166.224 0.987 10 0 ACAERN Cn1ccc(=O)n1CC[C@@H]1CCCO1 664052208 409812460 /nfs/dbraw/zinc/81/24/60/409812460.db2.gz YFNSPFAKNFEFSX-VIFPVBQESA-N 0 0 196.250 0.756 10 0 ACAERN CC(C)OCCn1c(=O)ccn1C 664051500 409812487 /nfs/dbraw/zinc/81/24/87/409812487.db2.gz OFDDHLWXGWCGPJ-UHFFFAOYSA-N 0 0 184.239 0.612 10 0 ACAERN CC(C)C1([NH2+]Cc2n[nH]c(=O)[n-]2)CC1 378867564 409812616 /nfs/dbraw/zinc/81/26/16/409812616.db2.gz FNQWQDLQVPTNAA-UHFFFAOYSA-N 0 0 196.254 0.789 10 0 ACAERN COCCOc1ccnnc1 664069657 409812542 /nfs/dbraw/zinc/81/25/42/409812542.db2.gz VMKLRIFFEAEGQE-UHFFFAOYSA-N 0 0 154.169 0.502 10 0 ACAERN Cn1nncc1COc1ccnnc1 664070112 409812610 /nfs/dbraw/zinc/81/26/10/409812610.db2.gz ZEVXUFKMSWUWCV-UHFFFAOYSA-N 0 0 191.194 0.184 10 0 ACAERN CCOCCCn1c(=O)ccn1C 664051848 409812620 /nfs/dbraw/zinc/81/26/20/409812620.db2.gz STMLWZUXVCCQPM-UHFFFAOYSA-N 0 0 184.239 0.613 10 0 ACAERN c1cc(OC[C@@H]2COCCO2)cnn1 664068617 409812679 /nfs/dbraw/zinc/81/26/79/409812679.db2.gz NPLMZYTWOMCIPF-VIFPVBQESA-N 0 0 196.206 0.271 10 0 ACAERN COCCCOc1ccnnc1 664069078 409812694 /nfs/dbraw/zinc/81/26/94/409812694.db2.gz PSXPANSACCMKKJ-UHFFFAOYSA-N 0 0 168.196 0.892 10 0 ACAERN CCCNC(=O)COc1ccnnc1 664070043 409812719 /nfs/dbraw/zinc/81/27/19/409812719.db2.gz WTJMJKSFNUPOJL-UHFFFAOYSA-N 0 0 195.222 0.382 10 0 ACAERN COCCCn1c(=O)ccn1C 664050922 409812726 /nfs/dbraw/zinc/81/27/26/409812726.db2.gz GUWBFUCLTATFLV-UHFFFAOYSA-N 0 0 170.212 0.223 10 0 ACAERN CO[C@@H](C)Cn1c(=O)ccn1C 664051776 409812733 /nfs/dbraw/zinc/81/27/33/409812733.db2.gz RTPRWJVIPLSDHU-ZETCQYMHSA-N 0 0 170.212 0.222 10 0 ACAERN Cn1cc(COc2ccnnc2)nn1 664070105 409812761 /nfs/dbraw/zinc/81/27/61/409812761.db2.gz YYXPXNUVOXVVAF-UHFFFAOYSA-N 0 0 191.194 0.184 10 0 ACAERN Cn1ccc(=O)n1CC1CCOCC1 664051576 409812793 /nfs/dbraw/zinc/81/27/93/409812793.db2.gz PFWSPFYEDYWSMP-UHFFFAOYSA-N 0 0 196.250 0.613 10 0 ACAERN C[C@H](O)CCOc1ccnnc1 664067359 409812931 /nfs/dbraw/zinc/81/29/31/409812931.db2.gz ZFAODKNZRGLXRG-ZETCQYMHSA-N 0 0 168.196 0.626 10 0 ACAERN CO[C@@H](C)COc1ccnnc1 664069015 409812953 /nfs/dbraw/zinc/81/29/53/409812953.db2.gz PBGOYWHRHZZNQM-ZETCQYMHSA-N 0 0 168.196 0.890 10 0 ACAERN COC[C@@H](COc1ccnnc1)OC 664065967 409812974 /nfs/dbraw/zinc/81/29/74/409812974.db2.gz DHTOXUHAMPLDTQ-VIFPVBQESA-N 0 0 198.222 0.517 10 0 ACAERN CCN(C)C(=O)COc1ccnnc1 664068596 409813057 /nfs/dbraw/zinc/81/30/57/409813057.db2.gz MWSFDINXFQGVTR-UHFFFAOYSA-N 0 0 195.222 0.334 10 0 ACAERN Cn1ccc(=O)n1CC1CCC1 664051790 409813096 /nfs/dbraw/zinc/81/30/96/409813096.db2.gz RWFZPUVJNRBBPS-UHFFFAOYSA-N 0 0 166.224 0.987 10 0 ACAERN COCCOCCOc1ccnnc1 664068571 409813105 /nfs/dbraw/zinc/81/31/05/409813105.db2.gz MDDWXNRWCAJZNU-UHFFFAOYSA-N 0 0 198.222 0.518 10 0 ACAERN CC(C)Cn1c(=O)ccn1C 664051653 409813113 /nfs/dbraw/zinc/81/31/13/409813113.db2.gz QIIHTJNTXAWUHP-UHFFFAOYSA-N 0 0 154.213 0.843 10 0 ACAERN Cn1ccc(=O)n1CC1CC1 664052205 409813133 /nfs/dbraw/zinc/81/31/33/409813133.db2.gz YCCPIYMCMYUFSA-UHFFFAOYSA-N 0 0 152.197 0.597 10 0 ACAERN Cn1ccc(=O)n1C[C@@H]1CCCOC1 664051299 409813141 /nfs/dbraw/zinc/81/31/41/409813141.db2.gz MBIGFQDBZPIJCE-VIFPVBQESA-N 0 0 196.250 0.613 10 0 ACAERN c1cc(OC[C@H]2COCCO2)cnn1 664068616 409813163 /nfs/dbraw/zinc/81/31/63/409813163.db2.gz NPLMZYTWOMCIPF-SECBINFHSA-N 0 0 196.206 0.271 10 0 ACAERN CCOCCn1c(=O)ccn1C 664052134 409813250 /nfs/dbraw/zinc/81/32/50/409813250.db2.gz UXIDGSZEDCCALU-UHFFFAOYSA-N 0 0 170.212 0.223 10 0 ACAERN C[C@@H](O)CCOc1ccnnc1 664067358 409813342 /nfs/dbraw/zinc/81/33/42/409813342.db2.gz ZFAODKNZRGLXRG-SSDOTTSWSA-N 0 0 168.196 0.626 10 0 ACAERN Cn1ccc(=O)n1CCC(C)(C)O 664052182 409813363 /nfs/dbraw/zinc/81/33/63/409813363.db2.gz XIGKRVFJWTWASZ-UHFFFAOYSA-N 0 0 184.239 0.348 10 0 ACAERN CC1(COc2ccnnc2)COC1 664066423 409813392 /nfs/dbraw/zinc/81/33/92/409813392.db2.gz MIIZMKLZNHFDDQ-UHFFFAOYSA-N 0 0 180.207 0.892 10 0 ACAERN Cn1ccc(=O)n1C[C@H]1CCCOC1 664051298 409813435 /nfs/dbraw/zinc/81/34/35/409813435.db2.gz MBIGFQDBZPIJCE-SECBINFHSA-N 0 0 196.250 0.613 10 0 ACAERN CO[C@H](C)COc1ccnnc1 664069013 409813452 /nfs/dbraw/zinc/81/34/52/409813452.db2.gz PBGOYWHRHZZNQM-SSDOTTSWSA-N 0 0 168.196 0.890 10 0 ACAERN CO[C@H](C)Cn1c(=O)ccn1C 664051775 409813498 /nfs/dbraw/zinc/81/34/98/409813498.db2.gz RTPRWJVIPLSDHU-SSDOTTSWSA-N 0 0 170.212 0.222 10 0 ACAERN COC[C@H](Cn1cc(C)nn1)OC 664084057 409814282 /nfs/dbraw/zinc/81/42/82/409814282.db2.gz LENLSWXFMMVZAY-QMMMGPOBSA-N 0 0 185.227 0.248 10 0 ACAERN CCN(C)C(=O)Cn1cc(C)nn1 664083798 409814403 /nfs/dbraw/zinc/81/44/03/409814403.db2.gz DVXNBTYFHIZCKC-UHFFFAOYSA-N 0 0 182.227 0.065 10 0 ACAERN Cc1cc(Cn2cnc(C)n2)ncn1 664083920 409814476 /nfs/dbraw/zinc/81/44/76/409814476.db2.gz PLYIVEFGFTZWIV-UHFFFAOYSA-N 0 0 189.222 0.733 10 0 ACAERN Cc1cn(CCc2cnn(C)c2)nn1 664083784 409814638 /nfs/dbraw/zinc/81/46/38/409814638.db2.gz DGMPFDRUNIBAGM-UHFFFAOYSA-N 0 0 191.238 0.563 10 0 ACAERN Cc1cn(CCOCC(F)F)nn1 664083821 409814861 /nfs/dbraw/zinc/81/48/61/409814861.db2.gz GYAWQYQZHFEPQC-UHFFFAOYSA-N 0 0 191.181 0.868 10 0 ACAERN Cc1cn(C[C@@H]2COCCO2)nn1 664083803 409814972 /nfs/dbraw/zinc/81/49/72/409814972.db2.gz FIQIXPMGQSPBMT-MRVPVSSYSA-N 0 0 183.211 0.002 10 0 ACAERN COCC1(CN=c2nc[nH]n2C)CC1 664075780 409815141 /nfs/dbraw/zinc/81/51/41/409815141.db2.gz ALMSLCIBSVTBHY-UHFFFAOYSA-N 0 0 196.254 0.076 10 0 ACAERN Cn1nnnc1N1C[C@@H]2CCCC[C@@H]21 664079298 409815158 /nfs/dbraw/zinc/81/51/58/409815158.db2.gz FMTBVZMJTVMMLX-YUMQZZPRSA-N 0 0 193.254 0.589 10 0 ACAERN Cc1cn(C[C@H]2COCCO2)nn1 664083804 409815397 /nfs/dbraw/zinc/81/53/97/409815397.db2.gz FIQIXPMGQSPBMT-QMMMGPOBSA-N 0 0 183.211 0.002 10 0 ACAERN Cc1ncn(Cc2ccno2)n1 664081867 409815436 /nfs/dbraw/zinc/81/54/36/409815436.db2.gz UXSYOCLSDPAEKM-UHFFFAOYSA-N 0 0 164.168 0.623 10 0 ACAERN Cc1ncn(C[C@H](O)COC(C)C)n1 664083327 409815580 /nfs/dbraw/zinc/81/55/80/409815580.db2.gz JUGVFHWOFKYIRQ-VIFPVBQESA-N 0 0 199.254 0.372 10 0 ACAERN COC[C@@H](Cn1cnc(C)n1)OC 664085228 409817248 /nfs/dbraw/zinc/81/72/48/409817248.db2.gz LVDWBAURRHBJQW-MRVPVSSYSA-N 0 0 185.227 0.248 10 0 ACAERN Cc1cn(Cc2cnc(C)nc2)nn1 664083808 409815789 /nfs/dbraw/zinc/81/57/89/409815789.db2.gz FUTBQSKULNWLJL-UHFFFAOYSA-N 0 0 189.222 0.733 10 0 ACAERN CO[C@H](C)CN(C)CC(C)=O 378938425 409815904 /nfs/dbraw/zinc/81/59/04/409815904.db2.gz GACRUYFBQXYSFL-MRVPVSSYSA-N 0 0 159.229 0.542 10 0 ACAERN Cc1ncn(C[C@@H](O)COC(C)C)n1 664083324 409815947 /nfs/dbraw/zinc/81/59/47/409815947.db2.gz JUGVFHWOFKYIRQ-SECBINFHSA-N 0 0 199.254 0.372 10 0 ACAERN Cc1ncn(CC(=O)NC(C)(C)C)n1 664081753 409815959 /nfs/dbraw/zinc/81/59/59/409815959.db2.gz SACNJIZHUKIWAD-UHFFFAOYSA-N 0 0 196.254 0.501 10 0 ACAERN COC[C@@H](Cn1cc(C)nn1)OC 664084055 409816106 /nfs/dbraw/zinc/81/61/06/409816106.db2.gz LENLSWXFMMVZAY-MRVPVSSYSA-N 0 0 185.227 0.248 10 0 ACAERN CO[C@@H](C)CN(C)CC(C)=O 378938426 409816638 /nfs/dbraw/zinc/81/66/38/409816638.db2.gz GACRUYFBQXYSFL-QMMMGPOBSA-N 0 0 159.229 0.542 10 0 ACAERN Cc1cn(CC(=O)NC(C)(C)C)nn1 664087162 409817142 /nfs/dbraw/zinc/81/71/42/409817142.db2.gz XFLHKWATLSQQTD-UHFFFAOYSA-N 0 0 196.254 0.501 10 0 ACAERN COC[C@H](Cn1cnc(C)n1)OC 664085229 409817277 /nfs/dbraw/zinc/81/72/77/409817277.db2.gz LVDWBAURRHBJQW-QMMMGPOBSA-N 0 0 185.227 0.248 10 0 ACAERN CC(C)=CCn1cc(CO)nn1 664085428 409817637 /nfs/dbraw/zinc/81/76/37/409817637.db2.gz BVLZELHIXRQSRZ-UHFFFAOYSA-N 0 0 167.212 0.737 10 0 ACAERN Cc1cn(CC(=O)N(C)C2CC2)nn1 664085093 409817671 /nfs/dbraw/zinc/81/76/71/409817671.db2.gz GZBCVNDUCFPADU-UHFFFAOYSA-N 0 0 194.238 0.207 10 0 ACAERN Cc1cn(CCc2cncn2C)nn1 664084388 409817835 /nfs/dbraw/zinc/81/78/35/409817835.db2.gz UYFVRLLPUQOAOG-UHFFFAOYSA-N 0 0 191.238 0.563 10 0 ACAERN Cc1ncn(Cc2coc(C)n2)n1 664086082 409817918 /nfs/dbraw/zinc/81/79/18/409817918.db2.gz TYBBLWZJQIGUNI-UHFFFAOYSA-N 0 0 178.195 0.931 10 0 ACAERN CCn1ncc2c(C)nn(C)c2c1=O 664087087 409818017 /nfs/dbraw/zinc/81/80/17/409818017.db2.gz GUYVPDDOPONISZ-UHFFFAOYSA-N 0 0 192.222 0.458 10 0 ACAERN Cc1ncn(Cc2ccn(C)n2)n1 664084257 409818187 /nfs/dbraw/zinc/81/81/87/409818187.db2.gz SYMRFENRADFOMD-UHFFFAOYSA-N 0 0 177.211 0.368 10 0 ACAERN CC[C@@H](NC(=O)C(C)(C)C)C(N)=O 379225353 409818319 /nfs/dbraw/zinc/81/83/19/409818319.db2.gz LWEDJJBZWDMCDY-ZCFIWIBFSA-N 0 0 186.255 0.413 10 0 ACAERN OCc1cn(C[C@H]2C[C@@H]3C[C@@H]3C2)nn1 664087088 409818338 /nfs/dbraw/zinc/81/83/38/409818338.db2.gz RPCCGWQLKRIIRW-AYMMMOKOSA-N 0 0 193.250 0.817 10 0 ACAERN CCn1nncc1Cn1cnc(C)n1 664086384 409818411 /nfs/dbraw/zinc/81/84/11/409818411.db2.gz VANJRVFCRNXZDK-UHFFFAOYSA-N 0 0 192.226 0.246 10 0 ACAERN CC[C@H](CO)N(C)c1cccnn1 379169211 409818454 /nfs/dbraw/zinc/81/84/54/409818454.db2.gz OMDLQMKNNMIYJI-MRVPVSSYSA-N 0 0 181.239 0.684 10 0 ACAERN CC[C@H](NC(=O)c1ccc[nH]1)C(N)=O 379150651 409818543 /nfs/dbraw/zinc/81/85/43/409818543.db2.gz BZKXTDPIXTVXTK-LURJTMIESA-N 0 0 195.222 0.008 10 0 ACAERN CC[C@H](CO)N(C)Cc1nccn1C 379195583 409818565 /nfs/dbraw/zinc/81/85/65/409818565.db2.gz XAMHMABLQGTERE-SECBINFHSA-N 0 0 197.282 0.623 10 0 ACAERN CC[C@H](NC(=O)[C@@H](C)C1CC1)C(N)=O 379190947 409818991 /nfs/dbraw/zinc/81/89/91/409818991.db2.gz UFUFDPFDUNPVRT-XPUUQOCRSA-N 0 0 198.266 0.413 10 0 ACAERN CC[C@H](NC(=O)C1(CC)CC1)C(N)=O 379164358 409819276 /nfs/dbraw/zinc/81/92/76/409819276.db2.gz IGZRJSGOKOGJNV-ZETCQYMHSA-N 0 0 198.266 0.557 10 0 ACAERN CC[C@@H](CO)N(C)c1cccnn1 379169212 409819395 /nfs/dbraw/zinc/81/93/95/409819395.db2.gz OMDLQMKNNMIYJI-QMMMGPOBSA-N 0 0 181.239 0.684 10 0 ACAERN CCc1cnn(C[C@@H]2COCCO2)c1 664105433 409819682 /nfs/dbraw/zinc/81/96/82/409819682.db2.gz UQEVJQXHWMIKTP-SNVBAGLBSA-N 0 0 196.250 0.861 10 0 ACAERN Cc1cncc(N[C@H]2CCNC2=O)n1 664136591 409819892 /nfs/dbraw/zinc/81/98/92/409819892.db2.gz YVCCXVACXSYIPY-ZETCQYMHSA-N 0 0 192.222 0.085 10 0 ACAERN CC[C@@H](NC(=O)C1(CC)CC1)C(N)=O 379164357 409820189 /nfs/dbraw/zinc/82/01/89/409820189.db2.gz IGZRJSGOKOGJNV-SSDOTTSWSA-N 0 0 198.266 0.557 10 0 ACAERN CC[C@@H](CO)N(C)Cc1nccn1C 379195584 409820214 /nfs/dbraw/zinc/82/02/14/409820214.db2.gz XAMHMABLQGTERE-VIFPVBQESA-N 0 0 197.282 0.623 10 0 ACAERN CCc1cnn(C[C@H]2COCCO2)c1 664105432 409820391 /nfs/dbraw/zinc/82/03/91/409820391.db2.gz UQEVJQXHWMIKTP-JTQLQIEISA-N 0 0 196.250 0.861 10 0 ACAERN Cc1cnc(N[C@H]2CCNC2=O)s1 664136773 409820419 /nfs/dbraw/zinc/82/04/19/409820419.db2.gz ZXTRBGWXGXNQHU-LURJTMIESA-N 0 0 197.263 0.752 10 0 ACAERN CC[C@H](NC(=O)[C@H](C)C1CC1)C(N)=O 379190946 409820444 /nfs/dbraw/zinc/82/04/44/409820444.db2.gz UFUFDPFDUNPVRT-SVRRBLITSA-N 0 0 198.266 0.413 10 0 ACAERN CC[C@@H](NC(=O)C1(C)CC1)C(N)=O 379221013 409820679 /nfs/dbraw/zinc/82/06/79/409820679.db2.gz JRCPWXOWKNIZDP-ZCFIWIBFSA-N 0 0 184.239 0.167 10 0 ACAERN OC/C=C/CNc1cccnn1 664235450 409821927 /nfs/dbraw/zinc/82/19/27/409821927.db2.gz IHRMUEUCRHCYID-OWOJBTEDSA-N 0 0 165.196 0.437 10 0 ACAERN CC[C@H](OC)C(=O)N[C@@H](C)CF 379310958 409822020 /nfs/dbraw/zinc/82/20/20/409822020.db2.gz DRPAISOLILOPMG-BQBZGAKWSA-N 0 0 177.219 0.886 10 0 ACAERN CCS(=O)(=O)NCCCCF 379257656 409822032 /nfs/dbraw/zinc/82/20/32/409822032.db2.gz KIMSPGCLXGKTHK-UHFFFAOYSA-N 0 0 183.248 0.675 10 0 ACAERN CCC(=O)N[C@](C)(CO)C(C)C 379316238 409822106 /nfs/dbraw/zinc/82/21/06/409822106.db2.gz XNMIAHMZNIBMGD-SECBINFHSA-N 0 0 173.256 0.920 10 0 ACAERN CCC(=O)N[C@@](C)(CO)C(C)C 379316239 409822531 /nfs/dbraw/zinc/82/25/31/409822531.db2.gz XNMIAHMZNIBMGD-VIFPVBQESA-N 0 0 173.256 0.920 10 0 ACAERN COCCC1CN(c2ncccn2)C1 664192822 409822719 /nfs/dbraw/zinc/82/27/19/409822719.db2.gz DRGOFTGOZMSDFA-UHFFFAOYSA-N 0 0 193.250 0.949 10 0 ACAERN CC[C@@H](OC)C(=O)N[C@@H](C)CF 379310959 409822826 /nfs/dbraw/zinc/82/28/26/409822826.db2.gz DRPAISOLILOPMG-NKWVEPMBSA-N 0 0 177.219 0.886 10 0 ACAERN COCCC1CN(c2cnccn2)C1 664194821 409823120 /nfs/dbraw/zinc/82/31/20/409823120.db2.gz ZTZRTDZWEBQZKX-UHFFFAOYSA-N 0 0 193.250 0.949 10 0 ACAERN OC/C=C\CNc1cccnn1 664235451 409823673 /nfs/dbraw/zinc/82/36/73/409823673.db2.gz IHRMUEUCRHCYID-UPHRSURJSA-N 0 0 165.196 0.437 10 0 ACAERN C[C@H]1CN(C(=O)c2ncnn2C)[C@@H]1C 664274751 409825051 /nfs/dbraw/zinc/82/50/51/409825051.db2.gz DHYUNQPVRAZIHC-NKWVEPMBSA-N 0 0 194.238 0.296 10 0 ACAERN Cn1ncnc1C(=O)N[C@H]1CC12CC2 664275883 409825060 /nfs/dbraw/zinc/82/50/60/409825060.db2.gz DCXVWXFTICLPNX-LURJTMIESA-N 0 0 192.222 0.097 10 0 ACAERN C[C@H]1C[C@H](C)N1C(=O)c1ncnn1C 664274357 409825238 /nfs/dbraw/zinc/82/52/38/409825238.db2.gz YKSAXLHHIIUNIS-BQBZGAKWSA-N 0 0 194.238 0.438 10 0 ACAERN C[C@H]1[C@H](C)CN1C(=O)c1ncnn1C 664274753 409825357 /nfs/dbraw/zinc/82/53/57/409825357.db2.gz DHYUNQPVRAZIHC-RQJHMYQMSA-N 0 0 194.238 0.296 10 0 ACAERN C[C@H]1CN(C(=O)c2ncnn2C)[C@H]1C 664274750 409825410 /nfs/dbraw/zinc/82/54/10/409825410.db2.gz DHYUNQPVRAZIHC-BQBZGAKWSA-N 0 0 194.238 0.296 10 0 ACAERN CCOCCC(=O)N[C@@H](C)CF 379331265 409825440 /nfs/dbraw/zinc/82/54/40/409825440.db2.gz CYDNZVPJEKSRFO-ZETCQYMHSA-N 0 0 177.219 0.887 10 0 ACAERN COCCN(CCF)c1ncccn1 664305382 409825556 /nfs/dbraw/zinc/82/55/56/409825556.db2.gz FMGPKUCZGBHPTO-UHFFFAOYSA-N 0 0 199.229 0.899 10 0 ACAERN C[C@H]1C[C@@H](C)N1C(=O)c1ncnn1C 664274358 409825599 /nfs/dbraw/zinc/82/55/99/409825599.db2.gz YKSAXLHHIIUNIS-KNVOCYPGSA-N 0 0 194.238 0.438 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)c1ncnn1C 664273314 409825671 /nfs/dbraw/zinc/82/56/71/409825671.db2.gz UBYKJGSHAUSMEW-RQJHMYQMSA-N 0 0 194.238 0.343 10 0 ACAERN Cn1ncnc1C(=O)N[C@@H]1CC12CC2 664275884 409825807 /nfs/dbraw/zinc/82/58/07/409825807.db2.gz DCXVWXFTICLPNX-ZCFIWIBFSA-N 0 0 192.222 0.097 10 0 ACAERN CC[C@H]1CCN1C(=O)c1ncnn1C 664275222 409825826 /nfs/dbraw/zinc/82/58/26/409825826.db2.gz DRWXLXASFCYRSQ-ZETCQYMHSA-N 0 0 194.238 0.440 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)c1ncnn1C 664273311 409825836 /nfs/dbraw/zinc/82/58/36/409825836.db2.gz UBYKJGSHAUSMEW-BQBZGAKWSA-N 0 0 194.238 0.343 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)c1ncnn1C 664273313 409825922 /nfs/dbraw/zinc/82/59/22/409825922.db2.gz UBYKJGSHAUSMEW-RNFRBKRXSA-N 0 0 194.238 0.343 10 0 ACAERN CC[C@@H]1CCN1C(=O)c1ncnn1C 664275221 409826058 /nfs/dbraw/zinc/82/60/58/409826058.db2.gz DRWXLXASFCYRSQ-SSDOTTSWSA-N 0 0 194.238 0.440 10 0 ACAERN C[C@@H]1CN(C(=O)c2ncnn2C)[C@@H]1C 664274752 409826183 /nfs/dbraw/zinc/82/61/83/409826183.db2.gz DHYUNQPVRAZIHC-RNFRBKRXSA-N 0 0 194.238 0.296 10 0 ACAERN COCCN(CCF)c1cnccn1 664305377 409826276 /nfs/dbraw/zinc/82/62/76/409826276.db2.gz FIFCYLAQEFHKGN-UHFFFAOYSA-N 0 0 199.229 0.899 10 0 ACAERN C[C@@H]1C[C@@H](C)N1C(=O)c1ncnn1C 664274359 409826365 /nfs/dbraw/zinc/82/63/65/409826365.db2.gz YKSAXLHHIIUNIS-RNFRBKRXSA-N 0 0 194.238 0.438 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)c1ncnn1C 664273312 409826379 /nfs/dbraw/zinc/82/63/79/409826379.db2.gz UBYKJGSHAUSMEW-NKWVEPMBSA-N 0 0 194.238 0.343 10 0 ACAERN CCO[C@H]1C[C@H](N=c2nc[nH]n2C)C1 664282180 409826423 /nfs/dbraw/zinc/82/64/23/409826423.db2.gz QROHPRGPCIRLAX-ZKCHVHJHSA-N 0 0 196.254 0.216 10 0 ACAERN CC(C)(O)C(=O)NCCCCF 379323174 409826551 /nfs/dbraw/zinc/82/65/51/409826551.db2.gz OEMRNSOYMGGDKG-UHFFFAOYSA-N 0 0 177.219 0.623 10 0 ACAERN c1cnc(N2CCC3(COC3)C2)nc1 664572571 409827616 /nfs/dbraw/zinc/82/76/16/409827616.db2.gz MDPJCGOOUAUWSI-UHFFFAOYSA-N 0 0 191.234 0.703 10 0 ACAERN O[C@@]12CCN(c3cccnn3)C[C@@H]1C2 664423555 409827851 /nfs/dbraw/zinc/82/78/51/409827851.db2.gz YLXPHQRFTZOOMS-WCBMZHEXSA-N 0 0 191.234 0.438 10 0 ACAERN O[C@@]12CCN(c3cnccn3)C[C@@H]1C2 664419138 409827922 /nfs/dbraw/zinc/82/79/22/409827922.db2.gz CJLBQUJRYPUMPC-WCBMZHEXSA-N 0 0 191.234 0.438 10 0 ACAERN Cn1ncnc1N1CCC2(COC2)C1 664574094 409827941 /nfs/dbraw/zinc/82/79/41/409827941.db2.gz VFPQRBJUGAHCDQ-UHFFFAOYSA-N 0 0 194.238 0.042 10 0 ACAERN O[C@@]12CCN(c3ncccn3)C[C@@H]1C2 664422686 409827975 /nfs/dbraw/zinc/82/79/75/409827975.db2.gz VIUINEIEWJABSZ-WCBMZHEXSA-N 0 0 191.234 0.438 10 0 ACAERN C[C@@H](O)[C@H]1CCCN1c1cccnn1 664442847 409828469 /nfs/dbraw/zinc/82/84/69/409828469.db2.gz ZOUSIAZQHYASEJ-RKDXNWHRSA-N 0 0 193.250 0.826 10 0 ACAERN CNC(=O)C(=O)NC1CC(C)(C)C1 664464471 409828596 /nfs/dbraw/zinc/82/85/96/409828596.db2.gz ZXYRKHUVICBSLL-UHFFFAOYSA-N 0 0 184.239 0.037 10 0 ACAERN c1cnnc(N2CCC3(COC3)C2)c1 664570056 409828655 /nfs/dbraw/zinc/82/86/55/409828655.db2.gz OCZXSHTUAOBAQP-UHFFFAOYSA-N 0 0 191.234 0.703 10 0 ACAERN c1cnc(N2CCC3(COC3)C2)cn1 664574133 409828737 /nfs/dbraw/zinc/82/87/37/409828737.db2.gz WGGIODBUJFDDIA-UHFFFAOYSA-N 0 0 191.234 0.703 10 0 ACAERN CNC(=O)C[C@@H](O)CC(C)(C)C 379337702 409828754 /nfs/dbraw/zinc/82/87/54/409828754.db2.gz YYKNPXFQDPLEPK-SSDOTTSWSA-N 0 0 173.256 0.920 10 0 ACAERN C[C@H](O)[C@H]1CCCN1c1cccnn1 664442846 409828805 /nfs/dbraw/zinc/82/88/05/409828805.db2.gz ZOUSIAZQHYASEJ-DTWKUNHWSA-N 0 0 193.250 0.826 10 0 ACAERN NCc1noc(/C=C\C2CC2)n1 379352520 409828969 /nfs/dbraw/zinc/82/89/69/409828969.db2.gz BQXBLZYJVWNSSR-ARJAWSKDSA-N 0 0 165.196 0.952 10 0 ACAERN OCC1(NCc2ccon2)CC1 379337161 409830052 /nfs/dbraw/zinc/83/00/52/409830052.db2.gz VXFSMNIECSWCKN-UHFFFAOYSA-N 0 0 168.196 0.289 10 0 ACAERN CNC(=O)C[C@H](O)CC(C)(C)C 379337703 409830341 /nfs/dbraw/zinc/83/03/41/409830341.db2.gz YYKNPXFQDPLEPK-ZETCQYMHSA-N 0 0 173.256 0.920 10 0 ACAERN FCCOCCNc1cccnn1 664673580 409830405 /nfs/dbraw/zinc/83/04/05/409830405.db2.gz CURICUONIPSVQC-UHFFFAOYSA-N 0 0 185.202 0.875 10 0 ACAERN Cn1[nH]cnc1=NC1CC(C)(C)C1 664625876 409830489 /nfs/dbraw/zinc/83/04/89/409830489.db2.gz BTPVOASHOPDDNJ-UHFFFAOYSA-N 0 0 180.255 0.838 10 0 ACAERN Cn1nnnc1N1CC2CC1(C)C2 664693418 409831222 /nfs/dbraw/zinc/83/12/22/409831222.db2.gz XJOVPRPQNOIBEJ-UHFFFAOYSA-N 0 0 179.227 0.199 10 0 ACAERN OCC1CC(Nc2ncc(F)cn2)C1 664648807 409831282 /nfs/dbraw/zinc/83/12/82/409831282.db2.gz LEKMDBKVYMRQND-UHFFFAOYSA-N 0 0 197.213 0.799 10 0 ACAERN C[C@@H](O)C(=O)NCCOC(C)(C)C 379358745 409831845 /nfs/dbraw/zinc/83/18/45/409831845.db2.gz WHSYNJSNGPAUGK-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN O[C@H]1C[C@H](Nc2cccnn2)C1 664642514 409831865 /nfs/dbraw/zinc/83/18/65/409831865.db2.gz SWPBQWDJKPSQFT-KNVOCYPGSA-N 0 0 165.196 0.412 10 0 ACAERN Cc1cnc(NC2CC(CO)C2)nc1 664648781 409832131 /nfs/dbraw/zinc/83/21/31/409832131.db2.gz KMRWEJGMBDAQAL-UHFFFAOYSA-N 0 0 193.250 0.968 10 0 ACAERN Cn1ncnc1N1CC2CC1(C)C2 664697994 409832261 /nfs/dbraw/zinc/83/22/61/409832261.db2.gz ZHKAWBQCMRZQHL-UHFFFAOYSA-N 0 0 178.239 0.804 10 0 ACAERN C[C@H](O)C(=O)NCCC1=CCCC1 379361963 409833330 /nfs/dbraw/zinc/83/33/30/409833330.db2.gz GEHOCLNAEOPYMU-QMMMGPOBSA-N 0 0 183.251 0.984 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)NC/C=C\CO 664889764 409833919 /nfs/dbraw/zinc/83/39/19/409833919.db2.gz BHDMSHSOIGTHPD-HVSMVGKISA-N 0 0 198.266 0.633 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)NC/C=C\CO 664889763 409834372 /nfs/dbraw/zinc/83/43/72/409834372.db2.gz BHDMSHSOIGTHPD-BNEREYBLSA-N 0 0 198.266 0.633 10 0 ACAERN C[C@H]1CC[C@@H]1NC(=O)N[C@H]1C[C@H](O)C1 664891881 409834505 /nfs/dbraw/zinc/83/45/05/409834505.db2.gz RYGDSYLWSAIOMJ-JBDRJPRFSA-N 0 0 198.266 0.607 10 0 ACAERN CCN(C)C(=O)[C@@H](N)C(F)(F)F 379365278 409834685 /nfs/dbraw/zinc/83/46/85/409834685.db2.gz OJKGRZADWFXHDG-SCSAIBSYSA-N 0 0 184.161 0.354 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)NC/C=C/CO 664889762 409834716 /nfs/dbraw/zinc/83/47/16/409834716.db2.gz BHDMSHSOIGTHPD-ALCGYSGWSA-N 0 0 198.266 0.633 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)N[C@H]1C[C@H](O)C1 664891879 409834889 /nfs/dbraw/zinc/83/48/89/409834889.db2.gz RYGDSYLWSAIOMJ-BGZDPUMWSA-N 0 0 198.266 0.607 10 0 ACAERN CCN(C)C(=O)[C@H](N)C(F)(F)F 379365277 409834963 /nfs/dbraw/zinc/83/49/63/409834963.db2.gz OJKGRZADWFXHDG-BYPYZUCNSA-N 0 0 184.161 0.354 10 0 ACAERN C[C@H](O)C(=O)NCCOC(C)(C)C 379367934 409835014 /nfs/dbraw/zinc/83/50/14/409835014.db2.gz WHSYNJSNGPAUGK-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)NC/C=C/CO 664889766 409835016 /nfs/dbraw/zinc/83/50/16/409835016.db2.gz BHDMSHSOIGTHPD-KHVQUVQLSA-N 0 0 198.266 0.633 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)N[C@H]1C[C@H](O)C1 664891882 409835040 /nfs/dbraw/zinc/83/50/40/409835040.db2.gz RYGDSYLWSAIOMJ-XSPKLOCKSA-N 0 0 198.266 0.607 10 0 ACAERN O=C(CCC(F)F)N[C@@H]1CCOC1 379366613 409835226 /nfs/dbraw/zinc/83/52/26/409835226.db2.gz SBYNSDQUOJQAMS-ZCFIWIBFSA-N 0 0 193.193 0.937 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)N[C@H]1C[C@H](O)C1 664891880 409835528 /nfs/dbraw/zinc/83/55/28/409835528.db2.gz RYGDSYLWSAIOMJ-FNCVBFRFSA-N 0 0 198.266 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/nfs/dbraw/zinc/83/93/24/409839324.db2.gz IXXFKRHSMHRCRP-MRVPVSSYSA-N 0 0 197.234 0.567 10 0 ACAERN CC1(C)CC[C@@H]1C(=O)NCCO 665094726 409839427 /nfs/dbraw/zinc/83/94/27/409839427.db2.gz BTHFGYZGQPGIAK-SSDOTTSWSA-N 0 0 171.240 0.531 10 0 ACAERN CC1(C)CC[C@H]1C(=O)NCCO 665094727 409839629 /nfs/dbraw/zinc/83/96/29/409839629.db2.gz BTHFGYZGQPGIAK-ZETCQYMHSA-N 0 0 171.240 0.531 10 0 ACAERN O=C(NCCO)[C@@H]1C[C@@H]2C[C@@H]2C1 665096046 409839676 /nfs/dbraw/zinc/83/96/76/409839676.db2.gz VVKAHHYLUMFQDJ-JIGDXULJSA-N 0 0 169.224 0.141 10 0 ACAERN CCN(CC)C(=O)Cc1cnnn1C 665094608 409839699 /nfs/dbraw/zinc/83/96/99/409839699.db2.gz ZTONHHOBFGJHHV-UHFFFAOYSA-N 0 0 196.254 0.226 10 0 ACAERN O=C(NCCO)[C@@H]1CCC[C@H]2C[C@H]21 665093462 409839892 /nfs/dbraw/zinc/83/98/92/409839892.db2.gz DNPCOMIOAXOIGW-DJLDLDEBSA-N 0 0 183.251 0.531 10 0 ACAERN O=C(NCCO)[C@@H]1CCC[C@@H]2C[C@@H]21 665093466 409839983 /nfs/dbraw/zinc/83/99/83/409839983.db2.gz DNPCOMIOAXOIGW-HLTSFMKQSA-N 0 0 183.251 0.531 10 0 ACAERN 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/nfs/dbraw/zinc/84/26/81/409842681.db2.gz PYSKGQQFDFOGEZ-VIFPVBQESA-N 0 0 189.255 0.156 10 0 ACAERN CCNC(=O)[C@H](OC)C1CCC1 665112553 409842719 /nfs/dbraw/zinc/84/27/19/409842719.db2.gz BPCITSUZMNODEL-MRVPVSSYSA-N 0 0 171.240 0.938 10 0 ACAERN CCNC(=O)[C@H](OC)[C@H]1CCOC1 665113028 409842730 /nfs/dbraw/zinc/84/27/30/409842730.db2.gz HHOCSRRDKYEYRI-JGVFFNPUSA-N 0 0 187.239 0.174 10 0 ACAERN CCNC(=O)CCc1ncccn1 379410668 409843469 /nfs/dbraw/zinc/84/34/69/409843469.db2.gz GNZMDUAZIUFTBQ-UHFFFAOYSA-N 0 0 179.223 0.545 10 0 ACAERN CCNC(=O)[C@H]1CC[C@H](OC)C1 665113448 409843720 /nfs/dbraw/zinc/84/37/20/409843720.db2.gz LJLUDIDZTFFFCO-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN CCNC(=O)[C@]12C[C@H]1COC2(C)C 665113424 409843831 /nfs/dbraw/zinc/84/38/31/409843831.db2.gz KJYMZVNRZOKQGW-XVKPBYJWSA-N 0 0 183.251 0.938 10 0 ACAERN CO[C@H](C(=O)NC1CC1)[C@H]1CCOC1 665123276 409844153 /nfs/dbraw/zinc/84/41/53/409844153.db2.gz CDNBHQOMNPCPEZ-CBAPKCEASA-N 0 0 199.250 0.317 10 0 ACAERN 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/nfs/dbraw/zinc/84/70/68/409847068.db2.gz XYYACLSYFXIICP-QMMMGPOBSA-N 0 0 181.239 1.314 10 0 ACAERN CCCNC(=O)Cc1ccc(=O)[nH]c1 665155731 409847620 /nfs/dbraw/zinc/84/76/20/409847620.db2.gz XXYJCZFESAVGHU-UHFFFAOYSA-N 0 0 194.234 0.856 10 0 ACAERN CC(C)C[C@@H](N)c1nc(CN)no1 379568917 409848354 /nfs/dbraw/zinc/84/83/54/409848354.db2.gz ACFSGWNNKFKYIP-ZCFIWIBFSA-N 0 0 184.243 0.574 10 0 ACAERN N#Cc1ccc(NCCCCF)nn1 379569380 409848585 /nfs/dbraw/zinc/84/85/85/409848585.db2.gz AUJNMGAMCPMHMR-UHFFFAOYSA-N 0 0 194.213 1.510 10 0 ACAERN Cc1cocc1-c1nnnn1C 665198777 409848661 /nfs/dbraw/zinc/84/86/61/409848661.db2.gz KURWOQRRRZMOAD-UHFFFAOYSA-N 0 0 164.168 0.779 10 0 ACAERN Cc1ccn([C@@H](C)CC(N)=O)n1 665211900 409848707 /nfs/dbraw/zinc/84/87/07/409848707.db2.gz JOWKBBKFUXSJLY-ZETCQYMHSA-N 0 0 167.212 0.628 10 0 ACAERN Cc1ccn([C@H](C)CC(N)=O)n1 665211899 409848896 /nfs/dbraw/zinc/84/88/96/409848896.db2.gz JOWKBBKFUXSJLY-SSDOTTSWSA-N 0 0 167.212 0.628 10 0 ACAERN NC(=O)[C@H]1COC[C@@H]1c1ccccc1 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187.239 0.270 10 0 ACAERN C[C@H](CCCCO)Nc1cccnn1 398583292 410025195 /nfs/dbraw/zinc/02/51/95/410025195.db2.gz IVHVXLUACYHBAW-SECBINFHSA-N 0 0 195.266 0.862 10 0 ACAERN C[C@@H]1C[C@@H](Nc2cccnn2)CO1 402039973 410034656 /nfs/dbraw/zinc/03/46/56/410034656.db2.gz LGFFUGQIBLUTPK-HTQZYQBOSA-N 0 0 179.223 1.066 10 0 ACAERN NC(=O)Cn1cc(C2CC2)cn1 402005166 410035279 /nfs/dbraw/zinc/03/52/79/410035279.db2.gz IGCBLRIDNDZMPJ-UHFFFAOYSA-N 0 0 165.196 0.246 10 0 ACAERN CCN(C(=O)NC)[C@@H]1CCCOC1 402704195 410035397 /nfs/dbraw/zinc/03/53/97/410035397.db2.gz HGPVWFXJQHNGQK-MRVPVSSYSA-N 0 0 186.255 0.827 10 0 ACAERN C[C@H]1C[C@@H](Nc2cccnn2)CO1 402039974 410035533 /nfs/dbraw/zinc/03/55/33/410035533.db2.gz LGFFUGQIBLUTPK-JGVFFNPUSA-N 0 0 179.223 1.066 10 0 ACAERN OCCOCCn1cc(C2CC2)cn1 402009933 410035595 /nfs/dbraw/zinc/03/55/95/410035595.db2.gz LGFHLQDYBVFBSB-UHFFFAOYSA-N 0 0 196.250 0.769 10 0 ACAERN CCN(C(=O)NC)[C@H]1CCCOC1 402704334 410035962 /nfs/dbraw/zinc/03/59/62/410035962.db2.gz HGPVWFXJQHNGQK-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN C[C@@H]1C[C@H](Nc2cccnn2)CO1 402039976 410035972 /nfs/dbraw/zinc/03/59/72/410035972.db2.gz LGFFUGQIBLUTPK-SFYZADRCSA-N 0 0 179.223 1.066 10 0 ACAERN C[C@H]1C[C@H](Nc2cccnn2)CO1 402039977 410036271 /nfs/dbraw/zinc/03/62/71/410036271.db2.gz LGFFUGQIBLUTPK-YUMQZZPRSA-N 0 0 179.223 1.066 10 0 ACAERN OCCn1cc(C2CC2)cn1 402012741 410036302 /nfs/dbraw/zinc/03/63/02/410036302.db2.gz MRKMHGUMFJMBGI-UHFFFAOYSA-N 0 0 152.197 0.753 10 0 ACAERN CCN(C(N)=O)[C@@H]1CCCOC1 402725668 410036370 /nfs/dbraw/zinc/03/63/70/410036370.db2.gz OYHKAIQHCGUIFI-SSDOTTSWSA-N 0 0 172.228 0.566 10 0 ACAERN CCN(C(N)=O)[C@H]1CCCOC1 402725670 410036527 /nfs/dbraw/zinc/03/65/27/410036527.db2.gz OYHKAIQHCGUIFI-ZETCQYMHSA-N 0 0 172.228 0.566 10 0 ACAERN O=C(NCC[C@@]1(O)CCOC1)C1CC1 403095131 410037583 /nfs/dbraw/zinc/03/75/83/410037583.db2.gz ATDYZFLFRIMBNI-SNVBAGLBSA-N 0 0 199.250 0.054 10 0 ACAERN O=C1CNC(=O)N1[C@@H]1CC[C@H]2C[C@H]2C1 403330610 410037640 /nfs/dbraw/zinc/03/76/40/410037640.db2.gz QMFLQJCJOJIGHN-BIIVOSGPSA-N 0 0 194.234 0.727 10 0 ACAERN CCC(=O)NCC[C@@]1(O)CCOC1 403093973 410037764 /nfs/dbraw/zinc/03/77/64/410037764.db2.gz AKKGZTVSRHPKFP-SECBINFHSA-N 0 0 187.239 0.054 10 0 ACAERN COCC(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403151737 410037779 /nfs/dbraw/zinc/03/77/79/410037779.db2.gz HPYGDUXIBVSBRR-IWSPIJDZSA-N 0 0 183.251 0.938 10 0 ACAERN CCC(=O)NCC[C@]1(O)CCOC1 403093975 410037811 /nfs/dbraw/zinc/03/78/11/410037811.db2.gz AKKGZTVSRHPKFP-VIFPVBQESA-N 0 0 187.239 0.054 10 0 ACAERN COCC(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 403151740 410037820 /nfs/dbraw/zinc/03/78/20/410037820.db2.gz HPYGDUXIBVSBRR-XHNCKOQMSA-N 0 0 183.251 0.938 10 0 ACAERN O=C(NCC[C@]1(O)CCOC1)C1CC1 403095129 410037905 /nfs/dbraw/zinc/03/79/05/410037905.db2.gz ATDYZFLFRIMBNI-JTQLQIEISA-N 0 0 199.250 0.054 10 0 ACAERN O=C1CNC(=O)N1[C@@H]1CC[C@@H]2C[C@@H]2C1 403330611 410038676 /nfs/dbraw/zinc/03/86/76/410038676.db2.gz QMFLQJCJOJIGHN-BWZBUEFSSA-N 0 0 194.234 0.727 10 0 ACAERN Cn1ccc(NCc2ccns2)n1 404487563 410042315 /nfs/dbraw/zinc/04/23/15/410042315.db2.gz MIRYKQTZEPEPBA-UHFFFAOYSA-N 0 0 194.263 1.489 10 0 ACAERN Cc1[nH]nc(N)c1N=S(C)(C)=O 536951769 410049814 /nfs/dbraw/zinc/04/98/14/410049814.db2.gz WAAAJKYAZYATOI-UHFFFAOYSA-N 0 0 188.256 0.659 10 0 ACAERN Cc1nccnc1NCC1COC1 528227497 410049970 /nfs/dbraw/zinc/04/99/70/410049970.db2.gz UIYFOUPODOGNOE-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN CCOC(=O)c1cccnc1 575180661 410052160 /nfs/dbraw/zinc/05/21/60/410052160.db2.gz CEHCNQSQKZMQIE-UHFFFAOYSA-N 0 0 151.165 0.705 10 0 ACAERN NC(=O)c1c(C2CC2)ccnc1N 575434095 410052186 /nfs/dbraw/zinc/05/21/86/410052186.db2.gz JXBQSHOUCDEROT-UHFFFAOYSA-N 0 0 177.207 0.640 10 0 ACAERN c1ccc(N2CCOCC2)nc1 575180662 410052203 /nfs/dbraw/zinc/05/22/03/410052203.db2.gz DDKQPGMPRAIDEF-UHFFFAOYSA-N 0 0 164.208 0.432 10 0 ACAERN COc1ncccn1 575180666 410052263 /nfs/dbraw/zinc/05/22/63/410052263.db2.gz DSPBKKGVLTZKAO-UHFFFAOYSA-N 0 0 110.116 0.218 10 0 ACAERN COC(=O)c1c(OC)ccnc1N 575419794 410052487 /nfs/dbraw/zinc/05/24/87/410052487.db2.gz VIEWQOMIQYTQEN-UHFFFAOYSA-N 0 0 182.179 0.459 10 0 ACAERN Nc1ncnc(F)c1Br 575451213 410053087 /nfs/dbraw/zinc/05/30/87/410053087.db2.gz QUKJXSDFPFHORG-UHFFFAOYSA-N 0 0 191.991 0.960 10 0 ACAERN CC[C@H]1COC[C@H]1n1cnc(N)n1 575464173 410057851 /nfs/dbraw/zinc/05/78/51/410057851.db2.gz SPPFSDUHKZMCSW-NKWVEPMBSA-N 0 0 182.227 0.458 10 0 ACAERN Cc1nc(N)nc(-c2cnsc2)n1 575463898 410057970 /nfs/dbraw/zinc/05/79/70/410057970.db2.gz LBYHYJZCBOJHAX-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Nc1ncn(C2CC(F)(F)C2)n1 575451603 410053220 /nfs/dbraw/zinc/05/32/20/410053220.db2.gz SGMXRHMKGTYJIR-UHFFFAOYSA-N 0 0 174.154 0.831 10 0 ACAERN CC(C)[S@](=O)n1ccnc1N 575450374 410053241 /nfs/dbraw/zinc/05/32/41/410053241.db2.gz MAFQIOAXFIZWCD-LLVKDONJSA-N 0 0 173.241 0.386 10 0 ACAERN Nc1noc([C@H](N)C(F)(F)F)n1 575453507 410053252 /nfs/dbraw/zinc/05/32/52/410053252.db2.gz GBQGMAXNQNAXDQ-SFOWXEAESA-N 0 0 182.105 0.214 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)c1cncs1 575453849 410053540 /nfs/dbraw/zinc/05/35/40/410053540.db2.gz IEDPGYCOLIHCLL-ZCFIWIBFSA-N 0 0 196.235 0.530 10 0 ACAERN Fc1nccc(NCC2CSC2)n1 575450825 410053285 /nfs/dbraw/zinc/05/32/85/410053285.db2.gz UITWSEPHXRGYFU-UHFFFAOYSA-N 0 0 199.254 1.391 10 0 ACAERN Nc1nccc(CN=O)n1 575453005 410053307 /nfs/dbraw/zinc/05/33/07/410053307.db2.gz BPXBHJDEFBERFO-UHFFFAOYSA-N 0 0 138.130 0.325 10 0 ACAERN Cn1ncc(-n2ccc(N)n2)c1Cl 575450602 410053334 /nfs/dbraw/zinc/05/33/34/410053334.db2.gz IGKVXHOKJGFUKC-UHFFFAOYSA-N 0 0 197.629 0.841 10 0 ACAERN Nc1ncc([C@H](O)c2cn[nH]c2)s1 575451029 410053522 /nfs/dbraw/zinc/05/35/22/410053522.db2.gz KMYZYDAOQTXEOY-ZCFIWIBFSA-N 0 0 196.235 0.530 10 0 ACAERN Nc1ncc([C@@H](O)c2cn[nH]c2)s1 575451025 410053549 /nfs/dbraw/zinc/05/35/49/410053549.db2.gz KMYZYDAOQTXEOY-LURJTMIESA-N 0 0 196.235 0.530 10 0 ACAERN c1cnc(NCc2ccsn2)cn1 575451913 410053576 /nfs/dbraw/zinc/05/35/76/410053576.db2.gz WSOWKUUTWWQQKC-UHFFFAOYSA-N 0 0 192.247 1.545 10 0 ACAERN Nc1noc([C@@H](N)C(F)(F)F)n1 575453502 410053817 /nfs/dbraw/zinc/05/38/17/410053817.db2.gz GBQGMAXNQNAXDQ-PVQJCKRUSA-N 0 0 182.105 0.214 10 0 ACAERN CC1(C)OCC[C@]1(C[NH3+])C(=O)[O-] 575449623 410053870 /nfs/dbraw/zinc/05/38/70/410053870.db2.gz FWIIFKQPZGKIFK-QMMMGPOBSA-N 0 0 173.212 0.215 10 0 ACAERN CC(C)[S@@](=O)n1ccnc1N 575450373 410053883 /nfs/dbraw/zinc/05/38/83/410053883.db2.gz MAFQIOAXFIZWCD-NSHDSACASA-N 0 0 173.241 0.386 10 0 ACAERN Fc1cc(NCC2CSC2)ncn1 575450616 410053890 /nfs/dbraw/zinc/05/38/90/410053890.db2.gz QTIDLTHLQBJVMQ-UHFFFAOYSA-N 0 0 199.254 1.391 10 0 ACAERN Nc1n[nH]cc1C(=O)c1cncs1 575451490 410053957 /nfs/dbraw/zinc/05/39/57/410053957.db2.gz GASIXJGOWTZHLS-UHFFFAOYSA-N 0 0 194.219 0.679 10 0 ACAERN c1cnnc(NCc2ccsn2)c1 575450337 410054134 /nfs/dbraw/zinc/05/41/34/410054134.db2.gz AGTSGKLWJHVNAB-UHFFFAOYSA-N 0 0 192.247 1.545 10 0 ACAERN CN1CCC[C@H]1c1ncnc(N)n1 575449843 410054205 /nfs/dbraw/zinc/05/42/05/410054205.db2.gz XKWWXCDARRKRKV-LURJTMIESA-N 0 0 179.227 0.221 10 0 ACAERN Cn1cnc(-c2cnc(N)nc2)c1 575451372 410054336 /nfs/dbraw/zinc/05/43/36/410054336.db2.gz SGSVFRXOEPSESI-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Nc1n[nH]cc1[C@H](O)c1cncs1 575453841 410054343 /nfs/dbraw/zinc/05/43/43/410054343.db2.gz IEDPGYCOLIHCLL-LURJTMIESA-N 0 0 196.235 0.530 10 0 ACAERN Nc1cnc(NC2CSC2)cn1 575453466 410054393 /nfs/dbraw/zinc/05/43/93/410054393.db2.gz FPDVACZUZAIJBF-UHFFFAOYSA-N 0 0 182.252 0.586 10 0 ACAERN CC1(C)OCC[C@@]1(C[NH3+])C(=O)[O-] 575449622 410054442 /nfs/dbraw/zinc/05/44/42/410054442.db2.gz FWIIFKQPZGKIFK-MRVPVSSYSA-N 0 0 173.212 0.215 10 0 ACAERN Nc1nsc(-c2cccnn2)n1 575449614 410054454 /nfs/dbraw/zinc/05/44/54/410054454.db2.gz HMABFIJXOVWYDS-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN Nc1n[nH]c(-c2cn[nH]c2)c1F 575452038 410054462 /nfs/dbraw/zinc/05/44/62/410054462.db2.gz GGYOQDINFHLFDF-UHFFFAOYSA-N 0 0 167.147 0.521 10 0 ACAERN Nc1cc(-c2cnccn2)on1 575453929 410054481 /nfs/dbraw/zinc/05/44/81/410054481.db2.gz LKUYPBBXMYMUHH-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN CN1CCC[C@@H]1c1ncnc(N)n1 575449848 410054490 /nfs/dbraw/zinc/05/44/90/410054490.db2.gz XKWWXCDARRKRKV-ZCFIWIBFSA-N 0 0 179.227 0.221 10 0 ACAERN Nc1ncn([C@@H]2C=CCC2)n1 575457562 410055132 /nfs/dbraw/zinc/05/51/32/410055132.db2.gz LALZBAPEUNMODW-ZCFIWIBFSA-N 0 0 150.185 0.751 10 0 ACAERN C[C@@H](CF)Nc1nc(F)ncc1N 575454764 410055204 /nfs/dbraw/zinc/05/52/04/410055204.db2.gz YGFVLHKQHGTQIS-BYPYZUCNSA-N 0 0 188.181 0.968 10 0 ACAERN Nc1ncnc(C[C@@H]2CC2(F)F)n1 575456833 410055243 /nfs/dbraw/zinc/05/52/43/410055243.db2.gz RNLFETPLOKRMQE-SCSAIBSYSA-N 0 0 186.165 0.652 10 0 ACAERN N#CNc1n[nH]cc1Br 575459092 410055320 /nfs/dbraw/zinc/05/53/20/410055320.db2.gz FULXRZQQYBBUCF-UHFFFAOYSA-N 0 0 187.000 1.065 10 0 ACAERN FC1(F)CC[C@H](Nc2nn[nH]n2)C1 575456693 410055363 /nfs/dbraw/zinc/05/53/63/410055363.db2.gz GOKLZLGBFJSJJI-BYPYZUCNSA-N 0 0 189.169 0.799 10 0 ACAERN Cn1ncc(-n2cnc(N)n2)c1Cl 575454404 410055379 /nfs/dbraw/zinc/05/53/79/410055379.db2.gz QYZSUXFJQZAEKZ-UHFFFAOYSA-N 0 0 198.617 0.236 10 0 ACAERN COc1cc(-c2nc(N)no2)on1 575459554 410055451 /nfs/dbraw/zinc/05/54/51/410055451.db2.gz WDSKGJMSHAWVBG-UHFFFAOYSA-N 0 0 182.139 0.315 10 0 ACAERN Cn1ccc(NC[C@@H]2CC2(F)F)n1 575456485 410055433 /nfs/dbraw/zinc/05/54/33/410055433.db2.gz SVBQYZRPJHJRNN-LURJTMIESA-N 0 0 187.193 1.487 10 0 ACAERN Cn1ccc(Cc2nnc(N)s2)n1 575455937 410055515 /nfs/dbraw/zinc/05/55/15/410055515.db2.gz QYQZIYIKFHGXNN-UHFFFAOYSA-N 0 0 195.251 0.445 10 0 ACAERN Cc1nc(N)nc(NC2CSC2)n1 575459341 410055488 /nfs/dbraw/zinc/05/54/88/410055488.db2.gz FPLMISDDBRXVQG-UHFFFAOYSA-N 0 0 197.267 0.290 10 0 ACAERN CNc1n[nH]c2c1CC(F)(F)CC2 575456293 410055534 /nfs/dbraw/zinc/05/55/34/410055534.db2.gz PJCKMHUINVHEKS-UHFFFAOYSA-N 0 0 187.193 1.575 10 0 ACAERN Cn1cnc(-c2ccc(N)nn2)c1 575456292 410055589 /nfs/dbraw/zinc/05/55/89/410055589.db2.gz UHBCLGJYYVOFIH-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN Cc1nc(N)nc(SC2COC2)n1 575456395 410055595 /nfs/dbraw/zinc/05/55/95/410055595.db2.gz UDIISGFOAWLVKF-UHFFFAOYSA-N 0 0 198.251 0.253 10 0 ACAERN Cc1[nH]nc(NC#N)c1C 575455731 410055608 /nfs/dbraw/zinc/05/56/08/410055608.db2.gz URXGGWLZBQUIGG-UHFFFAOYSA-N 0 0 136.158 0.920 10 0 ACAERN Nc1ccnc(NC2CSC2)n1 575456074 410055636 /nfs/dbraw/zinc/05/56/36/410055636.db2.gz AMLXSYBWJNUVDL-UHFFFAOYSA-N 0 0 182.252 0.586 10 0 ACAERN Nc1nncc(C2(Cl)CC2)n1 575456719 410055669 /nfs/dbraw/zinc/05/56/69/410055669.db2.gz DGOBUBHBSJWAMO-UHFFFAOYSA-N 0 0 170.603 0.682 10 0 ACAERN Cn1ccc(NC[C@H]2CC2(F)F)n1 575456489 410055742 /nfs/dbraw/zinc/05/57/42/410055742.db2.gz SVBQYZRPJHJRNN-ZCFIWIBFSA-N 0 0 187.193 1.487 10 0 ACAERN CC(C)(CO)Nc1cncc(F)n1 575459630 410055752 /nfs/dbraw/zinc/05/57/52/410055752.db2.gz SICHAIOOFSXZPU-UHFFFAOYSA-N 0 0 185.202 0.799 10 0 ACAERN Nc1ncn(-c2ccns2)n1 575458339 410055782 /nfs/dbraw/zinc/05/57/82/410055782.db2.gz KMEMNOLAUDCGHG-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN Nc1ccc(N2CC[C@@H](F)C2)nn1 575454589 410055803 /nfs/dbraw/zinc/05/58/03/410055803.db2.gz MDXIFCDRSUDKFF-ZCFIWIBFSA-N 0 0 182.202 0.607 10 0 ACAERN Nc1n[nH]c([C@H]2CCCO2)c1F 575458759 410056214 /nfs/dbraw/zinc/05/62/14/410056214.db2.gz QZWKGYDBMWHWMG-SCSAIBSYSA-N 0 0 171.175 0.983 10 0 ACAERN Cc1c(N)n[nH]c1-c1cnccn1 575456804 410055822 /nfs/dbraw/zinc/05/58/22/410055822.db2.gz OLLINNSDLQMJDI-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN C[C@H](CF)Nc1nc(F)ncc1N 575454784 410055833 /nfs/dbraw/zinc/05/58/33/410055833.db2.gz YGFVLHKQHGTQIS-SCSAIBSYSA-N 0 0 188.181 0.968 10 0 ACAERN Cn1ccc(NCC2=CCSC2)n1 575454527 410055891 /nfs/dbraw/zinc/05/58/91/410055891.db2.gz RDYVNZHAZCVVLR-UHFFFAOYSA-N 0 0 195.291 1.505 10 0 ACAERN Nc1ncn([C@H]2C=CCC2)n1 575457561 410055919 /nfs/dbraw/zinc/05/59/19/410055919.db2.gz LALZBAPEUNMODW-LURJTMIESA-N 0 0 150.185 0.751 10 0 ACAERN Cn1cnc(-c2cc(N)ncn2)c1 575456351 410055934 /nfs/dbraw/zinc/05/59/34/410055934.db2.gz SATGAKXWPSUWDH-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN O=c1[nH]ccnc1N[C@@H]1C=CCC1 575458774 410055938 /nfs/dbraw/zinc/05/59/38/410055938.db2.gz KYSYNVRZXOKAAK-SSDOTTSWSA-N 0 0 177.207 0.900 10 0 ACAERN O=c1[nH]ccnc1N[C@H]1C=CCC1 575458780 410055945 /nfs/dbraw/zinc/05/59/45/410055945.db2.gz KYSYNVRZXOKAAK-ZETCQYMHSA-N 0 0 177.207 0.900 10 0 ACAERN CNc1nnc(-c2ccsn2)n1C 575457629 410056009 /nfs/dbraw/zinc/05/60/09/410056009.db2.gz WHCLIHIBQWILNG-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN Cc1c[nH]nc1NC#N 575456450 410056014 /nfs/dbraw/zinc/05/60/14/410056014.db2.gz OXBBYVXBFDIIHT-UHFFFAOYSA-N 0 0 122.131 0.611 10 0 ACAERN Nc1ccc(N2CC[C@H](F)C2)nn1 575454586 410056025 /nfs/dbraw/zinc/05/60/25/410056025.db2.gz MDXIFCDRSUDKFF-LURJTMIESA-N 0 0 182.202 0.607 10 0 ACAERN Nc1n[nH]c([C@@H]2CCCO2)c1F 575458753 410056030 /nfs/dbraw/zinc/05/60/30/410056030.db2.gz QZWKGYDBMWHWMG-BYPYZUCNSA-N 0 0 171.175 0.983 10 0 ACAERN CCc1ncnc(N)c1OC 575459302 410056069 /nfs/dbraw/zinc/05/60/69/410056069.db2.gz DDLHNDSCVXNKBS-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN FC1(F)CC[C@@H](Nc2nn[nH]n2)C1 575456694 410056102 /nfs/dbraw/zinc/05/61/02/410056102.db2.gz GOKLZLGBFJSJJI-SCSAIBSYSA-N 0 0 189.169 0.799 10 0 ACAERN Cn1cc(Cc2nc(N)ns2)cn1 575456805 410056167 /nfs/dbraw/zinc/05/61/67/410056167.db2.gz UOPPELFYCANJDF-UHFFFAOYSA-N 0 0 195.251 0.445 10 0 ACAERN CC1CN(Cc2ccnc(N)n2)C1 575455998 410056186 /nfs/dbraw/zinc/05/61/86/410056186.db2.gz LIJOGDTZHBNZKV-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN Fc1nccnc1NCC1CSC1 575458801 410056204 /nfs/dbraw/zinc/05/62/04/410056204.db2.gz VSQPFKYMYRYJHN-UHFFFAOYSA-N 0 0 199.254 1.391 10 0 ACAERN Nc1nc(F)ncc1Br 575458782 410056269 /nfs/dbraw/zinc/05/62/69/410056269.db2.gz VBXRJDWWNWLBIS-UHFFFAOYSA-N 0 0 191.991 0.960 10 0 ACAERN CC(F)(F)Cn1ccc(N)n1 575457898 410056319 /nfs/dbraw/zinc/05/63/19/410056319.db2.gz MEOYEYBYILEJCJ-UHFFFAOYSA-N 0 0 161.155 1.121 10 0 ACAERN Nc1ncnc(C[C@H]2CC2(F)F)n1 575456832 410056324 /nfs/dbraw/zinc/05/63/24/410056324.db2.gz RNLFETPLOKRMQE-BYPYZUCNSA-N 0 0 186.165 0.652 10 0 ACAERN Cc1cnc(F)nc1N 575458660 410056396 /nfs/dbraw/zinc/05/63/96/410056396.db2.gz DYDHKCCKOYOMQO-UHFFFAOYSA-N 0 0 127.122 0.506 10 0 ACAERN CO[C@H]1C[C@@H]1c1cc(N)no1 575464385 410057172 /nfs/dbraw/zinc/05/71/72/410057172.db2.gz OWZIDSVDLBBKQR-WHFBIAKZSA-N 0 0 154.169 0.759 10 0 ACAERN Nc1ncn(Cc2ccsn2)n1 575461138 410057287 /nfs/dbraw/zinc/05/72/87/410057287.db2.gz IKABGBUVZZBLQI-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN CCc1cc(NC#N)n[nH]1 575464591 410057347 /nfs/dbraw/zinc/05/73/47/410057347.db2.gz HXILGGARUPSCFJ-UHFFFAOYSA-N 0 0 136.158 0.865 10 0 ACAERN Nc1nccc(S[C@@H]2CCOC2)n1 575460899 410057330 /nfs/dbraw/zinc/05/73/30/410057330.db2.gz JACOQQSJDBAKFK-ZCFIWIBFSA-N 0 0 197.263 0.940 10 0 ACAERN COCCc1[nH]nc(N)c1F 575462940 410057412 /nfs/dbraw/zinc/05/74/12/410057412.db2.gz QCEWWNCMEJYDOV-UHFFFAOYSA-N 0 0 159.164 0.320 10 0 ACAERN Cn1c(-c2cc(N)n[nH]2)cnc1Cl 575462644 410057451 /nfs/dbraw/zinc/05/74/51/410057451.db2.gz INITUDVXRDHUHJ-UHFFFAOYSA-N 0 0 197.629 1.046 10 0 ACAERN Cn1cc(N)c(N[C@@H]2C=CCC2)n1 575464716 410057480 /nfs/dbraw/zinc/05/74/80/410057480.db2.gz UAWAEXVDDVKGGC-SSDOTTSWSA-N 0 0 178.239 1.133 10 0 ACAERN C[C@@H](O)Cc1csc(N)n1 575462794 410057490 /nfs/dbraw/zinc/05/74/90/410057490.db2.gz ROHFHWUJRAUACC-SCSAIBSYSA-N 0 0 158.226 0.649 10 0 ACAERN Nc1ncc([C@H](O)c2ncc[nH]2)s1 575462289 410057498 /nfs/dbraw/zinc/05/74/98/410057498.db2.gz QFLCBGRGLJIMHY-YFKPBYRVSA-N 0 0 196.235 0.530 10 0 ACAERN N#CNc1ccnc(Cl)n1 575461577 410057519 /nfs/dbraw/zinc/05/75/19/410057519.db2.gz UEINDXHKTCXHKJ-UHFFFAOYSA-N 0 0 154.560 1.023 10 0 ACAERN Nc1nccc(S[C@H]2CCOC2)n1 575460897 410057591 /nfs/dbraw/zinc/05/75/91/410057591.db2.gz JACOQQSJDBAKFK-LURJTMIESA-N 0 0 197.263 0.940 10 0 ACAERN Cc1cc(N)nn1CC(C)(C)O 575464507 410057700 /nfs/dbraw/zinc/05/77/00/410057700.db2.gz ZTEFIZLGZKMAIN-UHFFFAOYSA-N 0 0 169.228 0.545 10 0 ACAERN Nc1nc(Cn2ccnn2)cs1 575462885 410057742 /nfs/dbraw/zinc/05/77/42/410057742.db2.gz HZMSLPXDGAHGEH-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN FC1(F)CCC[C@@H]1Nc1nn[nH]n1 575463576 410057749 /nfs/dbraw/zinc/05/77/49/410057749.db2.gz HGDJRBNXQAFVBW-BYPYZUCNSA-N 0 0 189.169 0.799 10 0 ACAERN Cc1ncccc1Nc1nn[nH]n1 575461868 410057761 /nfs/dbraw/zinc/05/77/61/410057761.db2.gz KYDJZMZFFBUTHC-UHFFFAOYSA-N 0 0 176.183 0.647 10 0 ACAERN CO[C@H]1C[C@H]1c1cc(N)no1 575464383 410057777 /nfs/dbraw/zinc/05/77/77/410057777.db2.gz OWZIDSVDLBBKQR-UHNVWZDZSA-N 0 0 154.169 0.759 10 0 ACAERN Nc1noc(-c2ccns2)n1 575461232 410057878 /nfs/dbraw/zinc/05/78/78/410057878.db2.gz NZXNWPUPUKFGDB-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Cc1[nH]nc(N)c1F 575462405 410057990 /nfs/dbraw/zinc/05/79/90/410057990.db2.gz VLVFUURVLVONSP-UHFFFAOYSA-N 0 0 115.111 0.439 10 0 ACAERN CC1(C)C(Nc2nn[nH]n2)C1(C)C 575463506 410058033 /nfs/dbraw/zinc/05/80/33/410058033.db2.gz QGEXFLAUINBXJJ-UHFFFAOYSA-N 0 0 181.243 1.046 10 0 ACAERN CC[C@@H]1COC[C@@H]1n1cnc(N)n1 575464175 410058042 /nfs/dbraw/zinc/05/80/42/410058042.db2.gz SPPFSDUHKZMCSW-RQJHMYQMSA-N 0 0 182.227 0.458 10 0 ACAERN CO[C@@H]1C[C@H]1c1cc(N)no1 575464381 410058069 /nfs/dbraw/zinc/05/80/69/410058069.db2.gz OWZIDSVDLBBKQR-RFZPGFLSSA-N 0 0 154.169 0.759 10 0 ACAERN FC1(F)CCC[C@H]1Nc1nn[nH]n1 575463580 410058099 /nfs/dbraw/zinc/05/80/99/410058099.db2.gz HGDJRBNXQAFVBW-SCSAIBSYSA-N 0 0 189.169 0.799 10 0 ACAERN CC[C@H]1COC[C@@H]1n1cnc(N)n1 575464169 410058108 /nfs/dbraw/zinc/05/81/08/410058108.db2.gz SPPFSDUHKZMCSW-BQBZGAKWSA-N 0 0 182.227 0.458 10 0 ACAERN Cn1cc(N)c(N[C@H]2C=CCC2)n1 575464717 410058122 /nfs/dbraw/zinc/05/81/22/410058122.db2.gz UAWAEXVDDVKGGC-ZETCQYMHSA-N 0 0 178.239 1.133 10 0 ACAERN Nc1ccn(C[C@H]2CC2(F)F)n1 575463836 410058127 /nfs/dbraw/zinc/05/81/27/410058127.db2.gz BANDNVBVVVFUPE-RXMQYKEDSA-N 0 0 173.166 1.121 10 0 ACAERN Cc1cn(C)nc1NCCF 575460677 410058134 /nfs/dbraw/zinc/05/81/34/410058134.db2.gz UUWLNAYYLJDJRL-UHFFFAOYSA-N 0 0 157.192 1.110 10 0 ACAERN CC(F)(F)CN=c1nc(N)[nH]s1 575463981 410058166 /nfs/dbraw/zinc/05/81/66/410058166.db2.gz KAMMPMCKVBWTOV-UHFFFAOYSA-N 0 0 194.210 0.609 10 0 ACAERN Cc1nccnc1NC1CSC1 575461058 410058205 /nfs/dbraw/zinc/05/82/05/410058205.db2.gz UGPDYXUASAYFKG-UHFFFAOYSA-N 0 0 181.264 1.312 10 0 ACAERN C[C@H](O)Cc1csc(N)n1 575462789 410058212 /nfs/dbraw/zinc/05/82/12/410058212.db2.gz ROHFHWUJRAUACC-BYPYZUCNSA-N 0 0 158.226 0.649 10 0 ACAERN CC(F)(F)CN=c1ccc(N)n[nH]1 575462002 410058218 /nfs/dbraw/zinc/05/82/18/410058218.db2.gz FTZVKKYNLIAITA-UHFFFAOYSA-N 0 0 188.181 0.548 10 0 ACAERN Nc1ccn(Cc2ccns2)n1 575460486 410058235 /nfs/dbraw/zinc/05/82/35/410058235.db2.gz AUXINZZRDVGRRM-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN Nc1nnc(-c2ccns2)o1 575460540 410058246 /nfs/dbraw/zinc/05/82/46/410058246.db2.gz DLUPOHLMOTXRFQ-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN CC[C@@H]1COC[C@H]1n1cnc(N)n1 575464174 410058275 /nfs/dbraw/zinc/05/82/75/410058275.db2.gz SPPFSDUHKZMCSW-RNFRBKRXSA-N 0 0 182.227 0.458 10 0 ACAERN Nc1ccn(C[C@@H]2CC2(F)F)n1 575463837 410058280 /nfs/dbraw/zinc/05/82/80/410058280.db2.gz BANDNVBVVVFUPE-YFKPBYRVSA-N 0 0 173.166 1.121 10 0 ACAERN Cc1cocc1-c1nc(N)n[nH]1 575462143 410058331 /nfs/dbraw/zinc/05/83/31/410058331.db2.gz PCQODSIFFHOSAQ-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN c1cnnc(NCC2CSC2)c1 575462308 410058344 /nfs/dbraw/zinc/05/83/44/410058344.db2.gz UZIMHSXYQFLXIK-UHFFFAOYSA-N 0 0 181.264 1.252 10 0 ACAERN CNc1ccc(COC)nn1 575463457 410058348 /nfs/dbraw/zinc/05/83/48/410058348.db2.gz JBCFPBQNKWGQKX-UHFFFAOYSA-N 0 0 153.185 0.665 10 0 ACAERN CO[C@@H]1C[C@@H]1c1cc(N)no1 575464376 410058356 /nfs/dbraw/zinc/05/83/56/410058356.db2.gz OWZIDSVDLBBKQR-CRCLSJGQSA-N 0 0 154.169 0.759 10 0 ACAERN Nc1ncc([C@@H](O)c2ncc[nH]2)s1 575462288 410058365 /nfs/dbraw/zinc/05/83/65/410058365.db2.gz QFLCBGRGLJIMHY-RXMQYKEDSA-N 0 0 196.235 0.530 10 0 ACAERN Cc1nc(N)nc(-c2ccns2)n1 575470371 410059327 /nfs/dbraw/zinc/05/93/27/410059327.db2.gz SMCBHAZCSHVDBJ-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Cc1nc(N)nc(-c2ccsn2)n1 575470379 410059409 /nfs/dbraw/zinc/05/94/09/410059409.db2.gz UZFBVPNKSKXRSC-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Nc1ncn(-c2cnsc2)n1 575470032 410059420 /nfs/dbraw/zinc/05/94/20/410059420.db2.gz ZGPYPNBIHGNOCW-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN Cn1cnc(-c2ccnc(N)n2)c1 575470192 410059495 /nfs/dbraw/zinc/05/94/95/410059495.db2.gz DRAJZYMNKRQZKP-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(F)(F)CNc1ncncc1N 575470110 410059563 /nfs/dbraw/zinc/05/95/63/410059563.db2.gz CASMKTGSRNRLGU-UHFFFAOYSA-N 0 0 188.181 1.126 10 0 ACAERN CCC1CN(c2nccc(N)n2)C1 575479803 410060487 /nfs/dbraw/zinc/06/04/87/410060487.db2.gz QBHLLPNJQANUOS-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN CCC1CN(c2nc(N)ns2)C1 575478583 410060551 /nfs/dbraw/zinc/06/05/51/410060551.db2.gz IDFSAXJCZJVLAH-UHFFFAOYSA-N 0 0 184.268 0.967 10 0 ACAERN CNc1ncc(C(N)=S)cc1C 575478672 410060567 /nfs/dbraw/zinc/06/05/67/410060567.db2.gz AKBCZAQDYFFVBJ-UHFFFAOYSA-N 0 0 181.264 1.066 10 0 ACAERN NC1N=NC(=S)N1[C@@]12CCC[C@@H]1C2 575479513 410060638 /nfs/dbraw/zinc/06/06/38/410060638.db2.gz GXVYOXVLZIHCGF-SVGQVSJJSA-N 0 0 196.279 1.048 10 0 ACAERN CCNc1ncc(C(N)=S)cc1C 575478928 410060649 /nfs/dbraw/zinc/06/06/49/410060649.db2.gz IJRXCNGYWBUHOS-UHFFFAOYSA-N 0 0 195.291 1.456 10 0 ACAERN CC1CN(c2ccc(N)nn2)C1 575479593 410060724 /nfs/dbraw/zinc/06/07/24/410060724.db2.gz OUNSFXVEUIYXCK-UHFFFAOYSA-N 0 0 164.212 0.515 10 0 ACAERN Nc1ncn(C[C@]23CCC[C@H]2C3)n1 575478669 410060780 /nfs/dbraw/zinc/06/07/80/410060780.db2.gz CLIFFJOLCVKZMX-IONNQARKSA-N 0 0 178.239 1.051 10 0 ACAERN CCC1CN(c2ccnc(N)n2)C1 575478944 410060790 /nfs/dbraw/zinc/06/07/90/410060790.db2.gz KSZXNZFGATWAEC-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN Nc1ncn(C[C@@]23CCC[C@@H]2C3)n1 575478667 410060801 /nfs/dbraw/zinc/06/08/01/410060801.db2.gz CLIFFJOLCVKZMX-APPZFPTMSA-N 0 0 178.239 1.051 10 0 ACAERN NC1N=NC(=S)N1[C@]12CCC[C@H]1C2 575479518 410060812 /nfs/dbraw/zinc/06/08/12/410060812.db2.gz GXVYOXVLZIHCGF-XNCJUZBTSA-N 0 0 196.279 1.048 10 0 ACAERN C(Nc1nn[nH]n1)[C@H]1C[C@@H]2C[C@@H]2C1 575478744 410060816 /nfs/dbraw/zinc/06/08/16/410060816.db2.gz AEJFAZBTTVHPJI-KVSKUHBBSA-N 0 0 179.227 0.658 10 0 ACAERN CC(F)(F)CN1C(=S)N=NC1N 575479332 410060824 /nfs/dbraw/zinc/06/08/24/410060824.db2.gz DAUXITBNEDHDFM-UHFFFAOYSA-N 0 0 194.210 0.804 10 0 ACAERN Nc1ncn([C@]23CCCC[C@H]2C3)n1 575480276 410061549 /nfs/dbraw/zinc/06/15/49/410061549.db2.gz LFKWYAPOTNCHEE-CBAPKCEASA-N 0 0 178.239 1.150 10 0 ACAERN CC1CN(c2nccc(N)n2)C1 575480122 410061641 /nfs/dbraw/zinc/06/16/41/410061641.db2.gz SASAKWHTGBYHHZ-UHFFFAOYSA-N 0 0 164.212 0.515 10 0 ACAERN CO[C@@]1(C)C[C@H]1Nc1cccnn1 575480421 410061658 /nfs/dbraw/zinc/06/16/58/410061658.db2.gz VFROKQMOIWTHBJ-APPZFPTMSA-N 0 0 179.223 1.066 10 0 ACAERN CC(F)(F)CNc1nccc(N)n1 575480733 410061665 /nfs/dbraw/zinc/06/16/65/410061665.db2.gz OCCUTMWNTCGROE-UHFFFAOYSA-N 0 0 188.181 1.126 10 0 ACAERN Nc1nc(N[C@@]23CCC[C@@H]2C3)n[nH]1 575480187 410061687 /nfs/dbraw/zinc/06/16/87/410061687.db2.gz KNGSDLCDJRDPSI-SVGQVSJJSA-N 0 0 179.227 0.741 10 0 ACAERN CO[C@]1(C)C[C@H]1Nc1nnc(C)s1 575480444 410061706 /nfs/dbraw/zinc/06/17/06/410061706.db2.gz WHVUFRBSWTYRHP-HTRCEHHLSA-N 0 0 199.279 1.436 10 0 ACAERN CC1CN(C(=O)c2nnc(N)s2)C1 575480103 410061718 /nfs/dbraw/zinc/06/17/18/410061718.db2.gz RWUQVVUGKOWECL-UHFFFAOYSA-N 0 0 198.251 0.212 10 0 ACAERN Nc1nc(N[C@]23CCC[C@H]2C3)n[nH]1 575480188 410061740 /nfs/dbraw/zinc/06/17/40/410061740.db2.gz KNGSDLCDJRDPSI-XNCJUZBTSA-N 0 0 179.227 0.741 10 0 ACAERN CC1CN(c2ccnc(N)n2)C1 575480771 410061771 /nfs/dbraw/zinc/06/17/71/410061771.db2.gz ZYSPZKPATDOCCT-UHFFFAOYSA-N 0 0 164.212 0.515 10 0 ACAERN CO[C@@]1(C)C[C@@H]1Nc1cccnn1 575480422 410061791 /nfs/dbraw/zinc/06/17/91/410061791.db2.gz VFROKQMOIWTHBJ-CBAPKCEASA-N 0 0 179.223 1.066 10 0 ACAERN CC1CN(c2nc(N)ns2)C1 575480084 410061807 /nfs/dbraw/zinc/06/18/07/410061807.db2.gz RMMIHLZRFQIFGV-UHFFFAOYSA-N 0 0 170.241 0.576 10 0 ACAERN Nc1ncn([C@@]23CCCC[C@@H]2C3)n1 575480280 410061823 /nfs/dbraw/zinc/06/18/23/410061823.db2.gz LFKWYAPOTNCHEE-VXNVDRBHSA-N 0 0 178.239 1.150 10 0 ACAERN CO[C@@]1(C)C[C@@H]1Nc1nnc(C)s1 575480447 410061839 /nfs/dbraw/zinc/06/18/39/410061839.db2.gz WHVUFRBSWTYRHP-XPUUQOCRSA-N 0 0 199.279 1.436 10 0 ACAERN CO[C@]1(C)C[C@H]1Nc1cccnn1 575480424 410061845 /nfs/dbraw/zinc/06/18/45/410061845.db2.gz VFROKQMOIWTHBJ-VXNVDRBHSA-N 0 0 179.223 1.066 10 0 ACAERN Nc1ncn([C@]23CCC[C@H]2C3)n1 575480488 410061852 /nfs/dbraw/zinc/06/18/52/410061852.db2.gz MJTXCPOTKTXHNN-XPUUQOCRSA-N 0 0 164.212 0.759 10 0 ACAERN Nc1ncn([C@@]23CCC[C@@H]2C3)n1 575480397 410061855 /nfs/dbraw/zinc/06/18/55/410061855.db2.gz MJTXCPOTKTXHNN-HTRCEHHLSA-N 0 0 164.212 0.759 10 0 ACAERN CO[C@]1(C)C[C@@H]1Nc1nnc(C)s1 575480445 410061896 /nfs/dbraw/zinc/06/18/96/410061896.db2.gz WHVUFRBSWTYRHP-POYBYMJQSA-N 0 0 199.279 1.436 10 0 ACAERN CC(F)(F)CNc1ccncn1 575480383 410061907 /nfs/dbraw/zinc/06/19/07/410061907.db2.gz MFGDFSULSOXHHE-UHFFFAOYSA-N 0 0 173.166 1.544 10 0 ACAERN CO[C@]1(C)C[C@@H]1Nc1cccnn1 575480423 410061915 /nfs/dbraw/zinc/06/19/15/410061915.db2.gz VFROKQMOIWTHBJ-IONNQARKSA-N 0 0 179.223 1.066 10 0 ACAERN CCC1CN(c2ccc(N)nn2)C1 575479888 410061921 /nfs/dbraw/zinc/06/19/21/410061921.db2.gz QRNSGMOXZDRTIR-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN Nc1nc(=NC[C@H]2CC23CC3)s[nH]1 575481559 410062936 /nfs/dbraw/zinc/06/29/36/410062936.db2.gz HHFPQGAJBHZWES-RXMQYKEDSA-N 0 0 196.279 0.754 10 0 ACAERN Nc1nc(=NC[C@@H]2CC23CC3)s[nH]1 575481562 410062992 /nfs/dbraw/zinc/06/29/92/410062992.db2.gz HHFPQGAJBHZWES-YFKPBYRVSA-N 0 0 196.279 0.754 10 0 ACAERN Cn1cc(N)c(NCC(C)(F)F)n1 575481499 410063084 /nfs/dbraw/zinc/06/30/84/410063084.db2.gz STMGDKLHKYWYGU-UHFFFAOYSA-N 0 0 190.197 1.069 10 0 ACAERN C[C@H]1COC[C@@H]1Nc1nncs1 575486415 410064133 /nfs/dbraw/zinc/06/41/33/410064133.db2.gz WCCFDZWIIWAXFA-WDSKDSINSA-N 0 0 185.252 0.985 10 0 ACAERN C[C@H]1COC[C@@H]1Nc1cccnn1 575484544 410064152 /nfs/dbraw/zinc/06/41/52/410064152.db2.gz JECHJDCISJTYLR-YUMQZZPRSA-N 0 0 179.223 0.923 10 0 ACAERN C[C@@H]1COC[C@@H]1Nc1cccnn1 575484541 410064180 /nfs/dbraw/zinc/06/41/80/410064180.db2.gz JECHJDCISJTYLR-SFYZADRCSA-N 0 0 179.223 0.923 10 0 ACAERN c1nnc(NCC2CSC2)s1 575485609 410064204 /nfs/dbraw/zinc/06/42/04/410064204.db2.gz AJOMKYZCTKCXFG-UHFFFAOYSA-N 0 0 187.293 1.313 10 0 ACAERN CC[C@@H]1COC[C@H]1Nc1nncs1 575484999 410064222 /nfs/dbraw/zinc/06/42/22/410064222.db2.gz KMIWIYMQICESBJ-RNFRBKRXSA-N 0 0 199.279 1.375 10 0 ACAERN C[C@@H]1COC[C@@H]1Nc1nncs1 575486414 410064231 /nfs/dbraw/zinc/06/42/31/410064231.db2.gz WCCFDZWIIWAXFA-RITPCOANSA-N 0 0 185.252 0.985 10 0 ACAERN CC[C@H]1COC[C@H]1Nc1nncs1 575484998 410064254 /nfs/dbraw/zinc/06/42/54/410064254.db2.gz KMIWIYMQICESBJ-NKWVEPMBSA-N 0 0 199.279 1.375 10 0 ACAERN CC1CC(c2nc(N)n[nH]2)C1 575486225 410064259 /nfs/dbraw/zinc/06/42/59/410064259.db2.gz GNKKGSMYTJWHOQ-UHFFFAOYSA-N 0 0 152.201 0.900 10 0 ACAERN c1cc(NCC2CSC2)ncn1 575485944 410064361 /nfs/dbraw/zinc/06/43/61/410064361.db2.gz DGXXGZAAXYAAGT-UHFFFAOYSA-N 0 0 181.264 1.252 10 0 ACAERN C[C@@H]1COC[C@H]1Nc1cccnn1 575484536 410064380 /nfs/dbraw/zinc/06/43/80/410064380.db2.gz JECHJDCISJTYLR-HTQZYQBOSA-N 0 0 179.223 0.923 10 0 ACAERN Nc1ncnc([C@@H]2CC23CC3)n1 575486521 410064394 /nfs/dbraw/zinc/06/43/94/410064394.db2.gz HTKKKPJIHFMASS-YFKPBYRVSA-N 0 0 162.196 0.721 10 0 ACAERN Nc1ncnc([C@H]2CC23CC3)n1 575486520 410064402 /nfs/dbraw/zinc/06/44/02/410064402.db2.gz HTKKKPJIHFMASS-RXMQYKEDSA-N 0 0 162.196 0.721 10 0 ACAERN C[C@H]1COC[C@H]1Nc1nncs1 575486412 410064536 /nfs/dbraw/zinc/06/45/36/410064536.db2.gz WCCFDZWIIWAXFA-NTSWFWBYSA-N 0 0 185.252 0.985 10 0 ACAERN CC[C@@H]1COC[C@@H]1Nc1nncs1 575485000 410064585 /nfs/dbraw/zinc/06/45/85/410064585.db2.gz KMIWIYMQICESBJ-RQJHMYQMSA-N 0 0 199.279 1.375 10 0 ACAERN C[C@H]1COC[C@H]1Nc1cccnn1 575484538 410064591 /nfs/dbraw/zinc/06/45/91/410064591.db2.gz JECHJDCISJTYLR-JGVFFNPUSA-N 0 0 179.223 0.923 10 0 ACAERN CC[C@H]1COC[C@@H]1Nc1nncs1 575484995 410064599 /nfs/dbraw/zinc/06/45/99/410064599.db2.gz KMIWIYMQICESBJ-BQBZGAKWSA-N 0 0 199.279 1.375 10 0 ACAERN C[C@@H]1COC[C@H]1Nc1nncs1 575486413 410064635 /nfs/dbraw/zinc/06/46/35/410064635.db2.gz WCCFDZWIIWAXFA-PHDIDXHHSA-N 0 0 185.252 0.985 10 0 ACAERN Cc1nc(N)nc([C@H]2CC23CC3)n1 575486902 410065428 /nfs/dbraw/zinc/06/54/28/410065428.db2.gz JIFXLNGOLBOOOM-ZCFIWIBFSA-N 0 0 176.223 1.030 10 0 ACAERN Nc1ncn(C[C@H]2CC23CC3)n1 575488330 410065565 /nfs/dbraw/zinc/06/55/65/410065565.db2.gz RZSUWJJZIXSZSH-ZCFIWIBFSA-N 0 0 164.212 0.660 10 0 ACAERN CC1CC(c2nc(N)no2)C1 575486782 410065585 /nfs/dbraw/zinc/06/55/85/410065585.db2.gz LVKATXJPUZWXFL-UHFFFAOYSA-N 0 0 153.185 1.165 10 0 ACAERN Nc1ncn(C[C@@H]2CC23CC3)n1 575488329 410065651 /nfs/dbraw/zinc/06/56/51/410065651.db2.gz RZSUWJJZIXSZSH-LURJTMIESA-N 0 0 164.212 0.660 10 0 ACAERN c1cnc(NCC2CSC2)cn1 575488457 410065687 /nfs/dbraw/zinc/06/56/87/410065687.db2.gz SCOLKGWKXCXXNI-UHFFFAOYSA-N 0 0 181.264 1.252 10 0 ACAERN Cc1nccc(NCC2CSC2)n1 575487289 410065703 /nfs/dbraw/zinc/06/57/03/410065703.db2.gz LEUYZUKGNDJABZ-UHFFFAOYSA-N 0 0 195.291 1.560 10 0 ACAERN Cc1cn(C)nc1NC1CC1 575487082 410065770 /nfs/dbraw/zinc/06/57/70/410065770.db2.gz LCVVYRNOROUIGX-UHFFFAOYSA-N 0 0 151.213 1.303 10 0 ACAERN NC1N=NC(=S)N1C[C@@H]1CC12CC2 575487774 410065775 /nfs/dbraw/zinc/06/57/75/410065775.db2.gz NDPQPROJPIWJTM-YFKPBYRVSA-N 0 0 196.279 0.949 10 0 ACAERN Cc1nc(N)nc([C@@H]2CC23CC3)n1 575486901 410065836 /nfs/dbraw/zinc/06/58/36/410065836.db2.gz JIFXLNGOLBOOOM-LURJTMIESA-N 0 0 176.223 1.030 10 0 ACAERN Nc1ccc(NCC2CSC2)nc1 575487475 410065851 /nfs/dbraw/zinc/06/58/51/410065851.db2.gz MFEDKQULUBXHIH-UHFFFAOYSA-N 0 0 195.291 1.439 10 0 ACAERN CNc1nnc(C2CC(C)C2)n1C 575487373 410065916 /nfs/dbraw/zinc/06/59/16/410065916.db2.gz RTQVDHFFRIEGTB-UHFFFAOYSA-N 0 0 180.255 1.370 10 0 ACAERN Cc1ccc(NCC2CSC2)nn1 575487798 410065955 /nfs/dbraw/zinc/06/59/55/410065955.db2.gz NINLKPLPNILKOJ-UHFFFAOYSA-N 0 0 195.291 1.560 10 0 ACAERN CC1CC(c2nnc(N)o2)C1 575486780 410065963 /nfs/dbraw/zinc/06/59/63/410065963.db2.gz LUWISRYSYJIVIV-UHFFFAOYSA-N 0 0 153.185 1.165 10 0 ACAERN CCc1ncc(F)c(N)n1 575488089 410066005 /nfs/dbraw/zinc/06/60/05/410066005.db2.gz IWPIXHLHPKSZFN-UHFFFAOYSA-N 0 0 141.149 0.760 10 0 ACAERN NC1N=NC(=S)N1C[C@H]1CC12CC2 575487752 410066031 /nfs/dbraw/zinc/06/60/31/410066031.db2.gz NDPQPROJPIWJTM-RXMQYKEDSA-N 0 0 196.279 0.949 10 0 ACAERN CCNc1nccc(CC)n1 575488045 410066061 /nfs/dbraw/zinc/06/60/61/410066061.db2.gz IADRSVDRLZUWHU-UHFFFAOYSA-N 0 0 151.213 1.471 10 0 ACAERN Cc1cc(NC2CC2)nc(F)n1 575490150 410067000 /nfs/dbraw/zinc/06/70/00/410067000.db2.gz YBLPJBWQXTZVEJ-UHFFFAOYSA-N 0 0 167.187 1.498 10 0 ACAERN Cc1ccncc1-c1nc(N)no1 575489035 410067025 /nfs/dbraw/zinc/06/70/25/410067025.db2.gz WCPXMDUFXUIBMD-UHFFFAOYSA-N 0 0 176.179 1.022 10 0 ACAERN Fc1cc(NCC(F)F)nc(F)n1 575489318 410067068 /nfs/dbraw/zinc/06/70/68/410067068.db2.gz GDPVCBUDPJQLOS-UHFFFAOYSA-N 0 0 195.119 1.432 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cc(F)nc(F)n1 575489981 410067098 /nfs/dbraw/zinc/06/70/98/410067098.db2.gz QHBYJPXVIRELAV-WHFBIAKZSA-N 0 0 185.177 1.575 10 0 ACAERN FCCNc1cc(F)nc(F)n1 575489311 410067119 /nfs/dbraw/zinc/06/71/19/410067119.db2.gz FNXJTTBDUUJFCL-UHFFFAOYSA-N 0 0 177.129 1.136 10 0 ACAERN Cc1cc(NC[C@H](C)O)nc(F)n1 575489475 410067201 /nfs/dbraw/zinc/06/72/01/410067201.db2.gz JDAJSWPLWDHKPG-LURJTMIESA-N 0 0 185.202 0.717 10 0 ACAERN Cc1cc(N[C@H](C)CO)nc(F)n1 575490016 410067226 /nfs/dbraw/zinc/06/72/26/410067226.db2.gz RFUKMIBRQPMIOQ-ZCFIWIBFSA-N 0 0 185.202 0.717 10 0 ACAERN CNc1cc(C)nc(F)n1 575489898 410067231 /nfs/dbraw/zinc/06/72/31/410067231.db2.gz PURRHPLMVWLGNL-UHFFFAOYSA-N 0 0 141.149 0.966 10 0 ACAERN Cc1ccncc1-c1nnc(N)o1 575489146 410067288 /nfs/dbraw/zinc/06/72/88/410067288.db2.gz ZYEHXJMWCFBBBE-UHFFFAOYSA-N 0 0 176.179 1.022 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cc(F)nc(F)n1 575489980 410067309 /nfs/dbraw/zinc/06/73/09/410067309.db2.gz QHBYJPXVIRELAV-UHNVWZDZSA-N 0 0 185.177 1.575 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cc(F)nc(F)n1 575489979 410067343 /nfs/dbraw/zinc/06/73/43/410067343.db2.gz QHBYJPXVIRELAV-RFZPGFLSSA-N 0 0 185.177 1.575 10 0 ACAERN Cc1cc(NCCF)nc(F)n1 575490029 410067350 /nfs/dbraw/zinc/06/73/50/410067350.db2.gz RVZBJXXYKBPYTQ-UHFFFAOYSA-N 0 0 173.166 1.306 10 0 ACAERN Fc1cc(NC2CC2)nc(F)n1 575490014 410067363 /nfs/dbraw/zinc/06/73/63/410067363.db2.gz RECAMTUPAVNYOA-UHFFFAOYSA-N 0 0 171.150 1.329 10 0 ACAERN CCNc1cc(C)nc(F)n1 575490072 410067441 /nfs/dbraw/zinc/06/74/41/410067441.db2.gz UFYGFRHGFNERJC-UHFFFAOYSA-N 0 0 155.176 1.356 10 0 ACAERN CC(C)Nc1cc(F)nc(F)n1 575490073 410067455 /nfs/dbraw/zinc/06/74/55/410067455.db2.gz ULWIJBQHIBFGMB-UHFFFAOYSA-N 0 0 173.166 1.575 10 0 ACAERN Nc1cnc(NCC2CSC2)nc1 575488768 410067499 /nfs/dbraw/zinc/06/74/99/410067499.db2.gz XEPPVHLNVOLXRG-UHFFFAOYSA-N 0 0 196.279 0.834 10 0 ACAERN Cn1cc(N)c(NCC2CSC2)n1 575488897 410067525 /nfs/dbraw/zinc/06/75/25/410067525.db2.gz YYEDXOUZLIQGOS-UHFFFAOYSA-N 0 0 198.295 0.777 10 0 ACAERN C[C@H]1C[C@H]1Nc1cc(F)nc(F)n1 575489978 410067607 /nfs/dbraw/zinc/06/76/07/410067607.db2.gz QHBYJPXVIRELAV-CRCLSJGQSA-N 0 0 185.177 1.575 10 0 ACAERN Cc1cc(N[C@@H](C)CO)nc(F)n1 575490015 410067614 /nfs/dbraw/zinc/06/76/14/410067614.db2.gz RFUKMIBRQPMIOQ-LURJTMIESA-N 0 0 185.202 0.717 10 0 ACAERN Fc1cc(NCC2CC2)nc(F)n1 575489599 410067622 /nfs/dbraw/zinc/06/76/22/410067622.db2.gz KVIOEBBGQFXONR-UHFFFAOYSA-N 0 0 185.177 1.577 10 0 ACAERN Cc1cc(NCC2CSC2)ncn1 575488541 410067627 /nfs/dbraw/zinc/06/76/27/410067627.db2.gz TYRDEVLXFNIWFV-UHFFFAOYSA-N 0 0 195.291 1.560 10 0 ACAERN Cc1ccncc1-c1nc(N)n[nH]1 575488925 410067662 /nfs/dbraw/zinc/06/76/62/410067662.db2.gz SYZCNRANARMMSV-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1nccnc1NCC1CSC1 575488931 410067701 /nfs/dbraw/zinc/06/77/01/410067701.db2.gz ZKXTUUPOUXQCQD-UHFFFAOYSA-N 0 0 195.291 1.560 10 0 ACAERN Cc1cc(NC[C@@H](C)O)nc(F)n1 575489476 410067779 /nfs/dbraw/zinc/06/77/79/410067779.db2.gz JDAJSWPLWDHKPG-ZCFIWIBFSA-N 0 0 185.202 0.717 10 0 ACAERN Cc1cnnc(NCC2CSC2)c1 575488665 410067784 /nfs/dbraw/zinc/06/77/84/410067784.db2.gz VLGJPWRAFMSRKU-UHFFFAOYSA-N 0 0 195.291 1.560 10 0 ACAERN Nc1ccc(=NCC2CSC2)[nH]n1 575489492 410067797 /nfs/dbraw/zinc/06/77/97/410067797.db2.gz FPKXHQYFZRZIRY-UHFFFAOYSA-N 0 0 196.279 0.256 10 0 ACAERN CCc1ncnc(NC)c1OC 575489034 410067805 /nfs/dbraw/zinc/06/78/05/410067805.db2.gz VZPGXPDAOCNSDO-UHFFFAOYSA-N 0 0 167.212 1.089 10 0 ACAERN CCc1nc(NC)ncc1F 575488503 410067823 /nfs/dbraw/zinc/06/78/23/410067823.db2.gz NCIVKHGHOQZOTH-UHFFFAOYSA-N 0 0 155.176 1.220 10 0 ACAERN C[C@H]1C[C@H]1Nc1nc(F)ncc1N 575492649 410068303 /nfs/dbraw/zinc/06/83/03/410068303.db2.gz FNNRNAOGNXRLCU-UJURSFKZSA-N 0 0 182.202 1.018 10 0 ACAERN CNc1nc(Cn2ccnn2)cs1 575492736 410068312 /nfs/dbraw/zinc/06/83/12/410068312.db2.gz GDMWJRHWZPDTEV-UHFFFAOYSA-N 0 0 195.251 0.825 10 0 ACAERN CCNc1nc(C)nc(C2CC2)n1 575492753 410068317 /nfs/dbraw/zinc/06/83/17/410068317.db2.gz KXEVVQDJBOURBL-UHFFFAOYSA-N 0 0 178.239 1.489 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nc(F)ncc1N 575492647 410068326 /nfs/dbraw/zinc/06/83/26/410068326.db2.gz FNNRNAOGNXRLCU-INEUFUBQSA-N 0 0 182.202 1.018 10 0 ACAERN CCC(F)(F)c1nc(N)no1 575492052 410068331 /nfs/dbraw/zinc/06/83/31/410068331.db2.gz TVTABNHMSYVXSG-UHFFFAOYSA-N 0 0 163.127 1.154 10 0 ACAERN CNc1nc(C)nc(CC(C)C)n1 575492508 410068415 /nfs/dbraw/zinc/06/84/15/410068415.db2.gz INUMWTOFJRGCKW-UHFFFAOYSA-N 0 0 180.255 1.420 10 0 ACAERN CC1CC(Cn2cnc(N)n2)C1 575492728 410068521 /nfs/dbraw/zinc/06/85/21/410068521.db2.gz GARKPULXRCGDOE-UHFFFAOYSA-N 0 0 166.228 0.906 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nc(F)ncc1N 575492705 410068536 /nfs/dbraw/zinc/06/85/36/410068536.db2.gz FNNRNAOGNXRLCU-XINAWCOVSA-N 0 0 182.202 1.018 10 0 ACAERN CCNc1nc(F)ncc1N 575492713 410068552 /nfs/dbraw/zinc/06/85/52/410068552.db2.gz FSRFDKRZAUEAGJ-UHFFFAOYSA-N 0 0 156.164 0.630 10 0 ACAERN Cc1nc(N)nc(OC2CCC2)n1 575492303 410068561 /nfs/dbraw/zinc/06/85/61/410068561.db2.gz APYVVTQFAGQWTF-UHFFFAOYSA-N 0 0 180.211 0.694 10 0 ACAERN Cc1nc(N)nc(NC(C)(C)C)n1 575492475 410068566 /nfs/dbraw/zinc/06/85/66/410068566.db2.gz HWHFXXOIWOYRNM-UHFFFAOYSA-N 0 0 181.243 0.973 10 0 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/nfs/dbraw/zinc/07/82/21/410078221.db2.gz UKQQXBNLCSRZKG-UHFFFAOYSA-N 0 0 191.185 1.045 10 0 ACAERN C1CC[C@]2(Nc3nn[nH]n3)C[C@@H]2C1 575505253 410078240 /nfs/dbraw/zinc/07/82/40/410078240.db2.gz XDXDNCXDGZKIAC-XPUUQOCRSA-N 0 0 179.227 0.944 10 0 ACAERN Cc1cn(C)nc1NCC(C)(C)O 575506147 410078280 /nfs/dbraw/zinc/07/82/80/410078280.db2.gz GQFWKEHCXSYZRK-UHFFFAOYSA-N 0 0 183.255 0.911 10 0 ACAERN Cc1cn(C)nc1N[C@H](C)[C@H](C)O 575506440 410078297 /nfs/dbraw/zinc/07/82/97/410078297.db2.gz IQMOCABMBXLTLT-SFYZADRCSA-N 0 0 183.255 0.910 10 0 ACAERN CCC1CN(c2ncnc(N)n2)C1 575506472 410078318 /nfs/dbraw/zinc/07/83/18/410078318.db2.gz JMQFDMDQPFSVDG-UHFFFAOYSA-N 0 0 179.227 0.300 10 0 ACAERN Cc1cn(C)nc1N[C@H](C)[C@@H](C)O 575506431 410078324 /nfs/dbraw/zinc/07/83/24/410078324.db2.gz IQMOCABMBXLTLT-HTQZYQBOSA-N 0 0 183.255 0.910 10 0 ACAERN CC1(CNc2nn[nH]n2)CCCC1 575505740 410078330 /nfs/dbraw/zinc/07/83/30/410078330.db2.gz TYQKMZNVMJCZRP-UHFFFAOYSA-N 0 0 181.243 1.192 10 0 ACAERN Cc1cn(C)nc1N[C@@H](C)[C@@H](C)O 575506438 410078335 /nfs/dbraw/zinc/07/83/35/410078335.db2.gz IQMOCABMBXLTLT-JGVFFNPUSA-N 0 0 183.255 0.910 10 0 ACAERN CC[C@@H]1C[C@H](Nc2nncs2)CO1 575508547 410078340 /nfs/dbraw/zinc/07/83/40/410078340.db2.gz IXDWYVFURDCDSO-NKWVEPMBSA-N 0 0 199.279 1.518 10 0 ACAERN CC[C@H]1C[C@@H](n2cnc(N)n2)CO1 575508630 410078375 /nfs/dbraw/zinc/07/83/75/410078375.db2.gz JTHDZSBOHTZUSS-RQJHMYQMSA-N 0 0 182.227 0.600 10 0 ACAERN Cc1cn(C)nc1NC1CSC1 575512756 410079105 /nfs/dbraw/zinc/07/91/05/410079105.db2.gz VSXXLAVFWXCEAX-UHFFFAOYSA-N 0 0 183.280 1.256 10 0 ACAERN Cc1c(F)ncnc1NCCF 575513986 410079191 /nfs/dbraw/zinc/07/91/91/410079191.db2.gz HFTIEIUBKARQMK-UHFFFAOYSA-N 0 0 173.166 1.306 10 0 ACAERN Cc1ccnc(N)c1C1(O)COC1 575512460 410079351 /nfs/dbraw/zinc/07/93/51/410079351.db2.gz OXVZXTSMNMKWGK-UHFFFAOYSA-N 0 0 180.207 0.190 10 0 ACAERN CSCCc1ncnc(N)n1 575509346 410079497 /nfs/dbraw/zinc/07/94/97/410079497.db2.gz XCYMIKDNXINWOH-UHFFFAOYSA-N 0 0 170.241 0.359 10 0 ACAERN Cc1cc(CNc2nn[nH]n2)cs1 575512032 410079654 /nfs/dbraw/zinc/07/96/54/410079654.db2.gz DRYQFEAHKUARLP-UHFFFAOYSA-N 0 0 195.251 1.182 10 0 ACAERN Nc1nc(N2CCC[C@H](F)C2)n[nH]1 575513853 410079725 /nfs/dbraw/zinc/07/97/25/410079725.db2.gz AGENXDNSKCXZPC-YFKPBYRVSA-N 0 0 185.206 0.325 10 0 ACAERN Nc1nc(N2CCC[C@@H](F)C2)n[nH]1 575513851 410079858 /nfs/dbraw/zinc/07/98/58/410079858.db2.gz AGENXDNSKCXZPC-RXMQYKEDSA-N 0 0 185.206 0.325 10 0 ACAERN Cn1ncc(Cl)c1-c1nnc(N)o1 575509022 410079874 /nfs/dbraw/zinc/07/98/74/410079874.db2.gz UUTWCCYLBDJIKP-UHFFFAOYSA-N 0 0 199.601 0.706 10 0 ACAERN CNc1ncnc(F)c1C 575515881 410080824 /nfs/dbraw/zinc/08/08/24/410080824.db2.gz VBKJBEONCFUNBS-UHFFFAOYSA-N 0 0 141.149 0.966 10 0 ACAERN Nc1nnc([C@H]2C[C@@H]2C2CC2)o1 575515135 410080829 /nfs/dbraw/zinc/08/08/29/410080829.db2.gz MUPXNJBUAXZLFA-RITPCOANSA-N 0 0 165.196 1.165 10 0 ACAERN Nc1nnc(N2CC[C@H](F)C2)o1 575517177 410080848 /nfs/dbraw/zinc/08/08/48/410080848.db2.gz HGPPHEHRVGZNFD-BYPYZUCNSA-N 0 0 172.163 0.200 10 0 ACAERN FCCNc1ccnc(F)n1 575517406 410080911 /nfs/dbraw/zinc/08/09/11/410080911.db2.gz GCYXJLMGKZBHLK-UHFFFAOYSA-N 0 0 159.139 0.997 10 0 ACAERN Nc1nnc(N2CCC(F)CC2)o1 575515898 410080926 /nfs/dbraw/zinc/08/09/26/410080926.db2.gz VPMUKHIWQRLSKX-UHFFFAOYSA-N 0 0 186.190 0.590 10 0 ACAERN CCNc1ncnc(F)c1C 575515676 410080931 /nfs/dbraw/zinc/08/09/31/410080931.db2.gz SBFFBRUVQFCNEL-UHFFFAOYSA-N 0 0 155.176 1.356 10 0 ACAERN Nc1nnc([C@@H]2C[C@H]2C2CC2)o1 575515133 410080957 /nfs/dbraw/zinc/08/09/57/410080957.db2.gz MUPXNJBUAXZLFA-NTSWFWBYSA-N 0 0 165.196 1.165 10 0 ACAERN Nc1noc([C@@H]2C[C@H]2C2CC2)n1 575515043 410080977 /nfs/dbraw/zinc/08/09/77/410080977.db2.gz MEPHNIPDLGMBTC-NTSWFWBYSA-N 0 0 165.196 1.165 10 0 ACAERN Nc1n[nH]c([C@H]2C[C@@H]2C2CC2)n1 575516213 410080985 /nfs/dbraw/zinc/08/09/85/410080985.db2.gz XVRHSGMOPIPVKO-RITPCOANSA-N 0 0 164.212 0.900 10 0 ACAERN Cc1c(F)ncnc1NC[C@H](C)O 575517713 410081002 /nfs/dbraw/zinc/08/10/02/410081002.db2.gz HYJUAKDJJGHNAF-YFKPBYRVSA-N 0 0 185.202 0.717 10 0 ACAERN Nc1nnc([C@H]2C[C@H]2C2CC2)o1 575515136 410081018 /nfs/dbraw/zinc/08/10/18/410081018.db2.gz MUPXNJBUAXZLFA-WDSKDSINSA-N 0 0 165.196 1.165 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ccnc(F)n1 575517675 410081059 /nfs/dbraw/zinc/08/10/59/410081059.db2.gz GZQSYWCENWTKLZ-WDSKDSINSA-N 0 0 185.202 0.797 10 0 ACAERN Nc1nnc([C@@H]2C[C@@H]2C2CC2)o1 575515134 410081076 /nfs/dbraw/zinc/08/10/76/410081076.db2.gz MUPXNJBUAXZLFA-PHDIDXHHSA-N 0 0 165.196 1.165 10 0 ACAERN Cc1c(F)ncnc1NC[C@@H](C)O 575517712 410081094 /nfs/dbraw/zinc/08/10/94/410081094.db2.gz HYJUAKDJJGHNAF-RXMQYKEDSA-N 0 0 185.202 0.717 10 0 ACAERN Nc1ncc(CN2CCNC2=O)s1 575514678 410081098 /nfs/dbraw/zinc/08/10/98/410081098.db2.gz LVGPZFQPGLAQCZ-UHFFFAOYSA-N 0 0 198.251 0.251 10 0 ACAERN Nc1nnc(N2CCC[C@@H](F)C2)o1 575515672 410081104 /nfs/dbraw/zinc/08/11/04/410081104.db2.gz SCHXARSTNYYYCZ-RXMQYKEDSA-N 0 0 186.190 0.590 10 0 ACAERN Nc1n[nH]c([C@H]2C[C@H]2C2CC2)n1 575516215 410081110 /nfs/dbraw/zinc/08/11/10/410081110.db2.gz XVRHSGMOPIPVKO-WDSKDSINSA-N 0 0 164.212 0.900 10 0 ACAERN Nc1nc(N2CCC(F)CC2)n[nH]1 575515197 410081123 /nfs/dbraw/zinc/08/11/23/410081123.db2.gz NIXWPIAXGACHPJ-UHFFFAOYSA-N 0 0 185.206 0.325 10 0 ACAERN CC(C)Nc1ccnc(F)n1 575517372 410081151 /nfs/dbraw/zinc/08/11/51/410081151.db2.gz DZAKTUPOVXKNFE-UHFFFAOYSA-N 0 0 155.176 1.436 10 0 ACAERN Nc1noc([C@H]2C[C@H]2C2CC2)n1 575515050 410081159 /nfs/dbraw/zinc/08/11/59/410081159.db2.gz MEPHNIPDLGMBTC-WDSKDSINSA-N 0 0 165.196 1.165 10 0 ACAERN Nc1n[nH]c([C@@H]2C[C@H]2C2CC2)n1 575516211 410081168 /nfs/dbraw/zinc/08/11/68/410081168.db2.gz XVRHSGMOPIPVKO-NTSWFWBYSA-N 0 0 164.212 0.900 10 0 ACAERN Nc1noc([C@H]2C[C@@H]2C2CC2)n1 575515049 410081180 /nfs/dbraw/zinc/08/11/80/410081180.db2.gz MEPHNIPDLGMBTC-RITPCOANSA-N 0 0 165.196 1.165 10 0 ACAERN C[C@@H](O)[C@@H](C)Nc1ccnc(F)n1 575517673 410081190 /nfs/dbraw/zinc/08/11/90/410081190.db2.gz GZQSYWCENWTKLZ-PHDIDXHHSA-N 0 0 185.202 0.797 10 0 ACAERN Nc1nnc(N2CCC[C@H](F)C2)o1 575515677 410081195 /nfs/dbraw/zinc/08/11/95/410081195.db2.gz SCHXARSTNYYYCZ-YFKPBYRVSA-N 0 0 186.190 0.590 10 0 ACAERN C[C@H](Nc1ccnc(F)n1)[C@@H](C)O 575517672 410081203 /nfs/dbraw/zinc/08/12/03/410081203.db2.gz GZQSYWCENWTKLZ-NTSWFWBYSA-N 0 0 185.202 0.797 10 0 ACAERN Nc1nsc(N2CC[C@H](F)C2)n1 575517906 410081301 /nfs/dbraw/zinc/08/13/01/410081301.db2.gz OGCFVHPNNPTJAZ-BYPYZUCNSA-N 0 0 188.231 0.669 10 0 ACAERN Nc1n[nH]c([C@@H]2C[C@@H]2C2CC2)n1 575516212 410081334 /nfs/dbraw/zinc/08/13/34/410081334.db2.gz XVRHSGMOPIPVKO-PHDIDXHHSA-N 0 0 164.212 0.900 10 0 ACAERN Nc1nnc(N2CC[C@@H](F)C2)o1 575517178 410081371 /nfs/dbraw/zinc/08/13/71/410081371.db2.gz HGPPHEHRVGZNFD-SCSAIBSYSA-N 0 0 172.163 0.200 10 0 ACAERN Nc1nsc(N2CC[C@@H](F)C2)n1 575517907 410081385 /nfs/dbraw/zinc/08/13/85/410081385.db2.gz OGCFVHPNNPTJAZ-SCSAIBSYSA-N 0 0 188.231 0.669 10 0 ACAERN C[C@H](O)[C@@H](C)Nc1ccnc(F)n1 575517674 410081392 /nfs/dbraw/zinc/08/13/92/410081392.db2.gz GZQSYWCENWTKLZ-RITPCOANSA-N 0 0 185.202 0.797 10 0 ACAERN Nc1noc([C@@H]2C[C@@H]2C2CC2)n1 575515046 410081402 /nfs/dbraw/zinc/08/14/02/410081402.db2.gz MEPHNIPDLGMBTC-PHDIDXHHSA-N 0 0 165.196 1.165 10 0 ACAERN CNc1nc(F)ncc1Cl 575517695 410081428 /nfs/dbraw/zinc/08/14/28/410081428.db2.gz HMKTYQFLSASOFE-UHFFFAOYSA-N 0 0 161.567 1.311 10 0 ACAERN CCNc1nc(C2CC2)cc(=O)[nH]1 575519765 410082395 /nfs/dbraw/zinc/08/23/95/410082395.db2.gz UTUQFQRDGRZTOM-UHFFFAOYSA-N 0 0 179.223 1.491 10 0 ACAERN Fc1nccc(NC2CC2)n1 575518770 410082446 /nfs/dbraw/zinc/08/24/46/410082446.db2.gz UJERDGQBXRUIAN-UHFFFAOYSA-N 0 0 153.160 1.190 10 0 ACAERN Nc1nc(-c2ccc[nH]c2=O)no1 575518445 410082519 /nfs/dbraw/zinc/08/25/19/410082519.db2.gz OLVSQBXDIJXFJD-UHFFFAOYSA-N 0 0 178.151 0.419 10 0 ACAERN CCNc1ccnc(F)n1 575518064 410082608 /nfs/dbraw/zinc/08/26/08/410082608.db2.gz JZPUKPWKOHNROD-UHFFFAOYSA-N 0 0 141.149 1.048 10 0 ACAERN Nc1cc([C@]23COC[C@H]2C3)on1 575520060 410082645 /nfs/dbraw/zinc/08/26/45/410082645.db2.gz DLRPFKISGOTOLG-SVGQVSJJSA-N 0 0 166.180 0.545 10 0 ACAERN C[C@@H]1C[C@H]1Nc1ccnc(F)n1 575518337 410082657 /nfs/dbraw/zinc/08/26/57/410082657.db2.gz MWJNCXAUVQEWFD-PHDIDXHHSA-N 0 0 167.187 1.436 10 0 ACAERN Fc1nccc(NCC2CC2)n1 575518792 410082813 /nfs/dbraw/zinc/08/28/13/410082813.db2.gz UXIXWJOCLHQVAL-UHFFFAOYSA-N 0 0 167.187 1.438 10 0 ACAERN OCCNc1nc(F)ncc1Cl 575519664 410082890 /nfs/dbraw/zinc/08/28/90/410082890.db2.gz QOHUOJXEDBMSMQ-UHFFFAOYSA-N 0 0 191.593 0.673 10 0 ACAERN Fc1nccc(N[C@@H]2CCOC2)n1 575518317 410083044 /nfs/dbraw/zinc/08/30/44/410083044.db2.gz MHTHGGORUUPZHR-ZCFIWIBFSA-N 0 0 183.186 0.817 10 0 ACAERN Fc1nccc(N[C@H]2CCOC2)n1 575518316 410083118 /nfs/dbraw/zinc/08/31/18/410083118.db2.gz MHTHGGORUUPZHR-LURJTMIESA-N 0 0 183.186 0.817 10 0 ACAERN Nc1cc([C@@]23COC[C@@H]2C3)on1 575520061 410083183 /nfs/dbraw/zinc/08/31/83/410083183.db2.gz DLRPFKISGOTOLG-XNCJUZBTSA-N 0 0 166.180 0.545 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1ccnc(F)n1 575518338 410083213 /nfs/dbraw/zinc/08/32/13/410083213.db2.gz MWJNCXAUVQEWFD-RITPCOANSA-N 0 0 167.187 1.436 10 0 ACAERN CNc1nc(OC)cc(C2CC2)n1 575519523 410083240 /nfs/dbraw/zinc/08/32/40/410083240.db2.gz LJGJTFANFVYXIW-UHFFFAOYSA-N 0 0 179.223 1.404 10 0 ACAERN C[C@H]1C[C@@H]1Nc1ccnc(F)n1 575518339 410083309 /nfs/dbraw/zinc/08/33/09/410083309.db2.gz MWJNCXAUVQEWFD-WDSKDSINSA-N 0 0 167.187 1.436 10 0 ACAERN CCc1cc(OC)nc(NC)n1 575519342 410083461 /nfs/dbraw/zinc/08/34/61/410083461.db2.gz MEBGIWUSLZSMTF-UHFFFAOYSA-N 0 0 167.212 1.089 10 0 ACAERN Cc1nc(N)nn1C1CCOCC1 575518085 410083491 /nfs/dbraw/zinc/08/34/91/410083491.db2.gz JHOODTKMMGODAJ-UHFFFAOYSA-N 0 0 182.227 0.520 10 0 ACAERN Fc1nccc(NCC(F)F)n1 575518052 410083604 /nfs/dbraw/zinc/08/36/04/410083604.db2.gz JOURJEMYDFVHGG-UHFFFAOYSA-N 0 0 177.129 1.293 10 0 ACAERN CNc1cc(C(F)(F)F)cnn1 575519085 410083622 /nfs/dbraw/zinc/08/36/22/410083622.db2.gz ZTRBTHHHUWEBNI-UHFFFAOYSA-N 0 0 177.129 1.537 10 0 ACAERN CC(C)(O)CNc1ccnc(F)n1 575518761 410083666 /nfs/dbraw/zinc/08/36/66/410083666.db2.gz UBYLSOMOYDZKGQ-UHFFFAOYSA-N 0 0 185.202 0.799 10 0 ACAERN C[C@H]1C[C@H]1Nc1ccnc(F)n1 575518336 410083688 /nfs/dbraw/zinc/08/36/88/410083688.db2.gz MWJNCXAUVQEWFD-NTSWFWBYSA-N 0 0 167.187 1.436 10 0 ACAERN c1nnc(NC[C@]23COC[C@H]2C3)s1 575520411 410084366 /nfs/dbraw/zinc/08/43/66/410084366.db2.gz NTWXGXNSONINRP-HTRCEHHLSA-N 0 0 197.263 0.987 10 0 ACAERN C[C@]1(Cn2cnc(N)n2)CC1(F)F 575520195 410084376 /nfs/dbraw/zinc/08/43/76/410084376.db2.gz HLKDUFJKELVUKR-ZCFIWIBFSA-N 0 0 188.181 0.906 10 0 ACAERN Cc1c(N)noc1[C@@]12COC[C@@H]1C2 575520361 410084389 /nfs/dbraw/zinc/08/43/89/410084389.db2.gz LXAVSWFSVMNTGB-RCOVLWMOSA-N 0 0 180.207 0.853 10 0 ACAERN Cc1c(N)noc1[C@]12COC[C@H]1C2 575520358 410084394 /nfs/dbraw/zinc/08/43/94/410084394.db2.gz LXAVSWFSVMNTGB-HZGVNTEJSA-N 0 0 180.207 0.853 10 0 ACAERN Nc1cc([C@@]23COC[C@@H]2C3)[nH]n1 575520272 410084396 /nfs/dbraw/zinc/08/43/96/410084396.db2.gz JQAJRKRVNZFIHP-XNCJUZBTSA-N 0 0 165.196 0.280 10 0 ACAERN C[C@@]1(Cn2cnc(N)n2)CC1(F)F 575520194 410084401 /nfs/dbraw/zinc/08/44/01/410084401.db2.gz HLKDUFJKELVUKR-LURJTMIESA-N 0 0 188.181 0.906 10 0 ACAERN Nc1nsc([C@]23COC[C@H]2C3)n1 575520198 410084404 /nfs/dbraw/zinc/08/44/04/410084404.db2.gz HQPHJVPCQMSIKE-CLZZGJSISA-N 0 0 183.236 0.408 10 0 ACAERN Nc1nc([C@@]23COC[C@@H]2C3)cs1 575520224 410084407 /nfs/dbraw/zinc/08/44/07/410084407.db2.gz IFLDYWDJOGSDNH-XNCJUZBTSA-N 0 0 182.248 1.013 10 0 ACAERN Nc1cc([C@]23COC[C@H]2C3)[nH]n1 575520271 410084424 /nfs/dbraw/zinc/08/44/24/410084424.db2.gz JQAJRKRVNZFIHP-SVGQVSJJSA-N 0 0 165.196 0.280 10 0 ACAERN Nc1nsc([C@@]23COC[C@@H]2C3)n1 575520200 410084427 /nfs/dbraw/zinc/08/44/27/410084427.db2.gz HQPHJVPCQMSIKE-FFWSUHOLSA-N 0 0 183.236 0.408 10 0 ACAERN Nc1nc([C@]23COC[C@H]2C3)cs1 575520223 410084438 /nfs/dbraw/zinc/08/44/38/410084438.db2.gz IFLDYWDJOGSDNH-SVGQVSJJSA-N 0 0 182.248 1.013 10 0 ACAERN c1nnc(NC[C@@]23COC[C@@H]2C3)s1 575520414 410084443 /nfs/dbraw/zinc/08/44/43/410084443.db2.gz NTWXGXNSONINRP-XPUUQOCRSA-N 0 0 197.263 0.987 10 0 ACAERN CC1CN(c2nc(N)nc(Cl)n2)C1 575521636 410085369 /nfs/dbraw/zinc/08/53/69/410085369.db2.gz CMLUGXRUXOWXPD-UHFFFAOYSA-N 0 0 199.645 0.563 10 0 ACAERN Nc1nnc([C@]23COC[C@H]2C3)s1 575521195 410085474 /nfs/dbraw/zinc/08/54/74/410085474.db2.gz YDWKWLUOEYSODU-CLZZGJSISA-N 0 0 183.236 0.408 10 0 ACAERN CC1CN(c2nc(N)ncc2F)C1 575521695 410085500 /nfs/dbraw/zinc/08/55/00/410085500.db2.gz GHWWVTVKBLPCSU-UHFFFAOYSA-N 0 0 182.202 0.654 10 0 ACAERN CC1CN(c2nc(N)ncc2Cl)C1 575521586 410085598 /nfs/dbraw/zinc/08/55/98/410085598.db2.gz AAOASTMAUIISPT-UHFFFAOYSA-N 0 0 198.657 1.168 10 0 ACAERN Nc1nnc([C@@]23COC[C@@H]2C3)s1 575521198 410085620 /nfs/dbraw/zinc/08/56/20/410085620.db2.gz YDWKWLUOEYSODU-FFWSUHOLSA-N 0 0 183.236 0.408 10 0 ACAERN Cc1nc(N)nc(N2CC(C)C2)n1 575522150 410085629 /nfs/dbraw/zinc/08/56/29/410085629.db2.gz YSYXJPWHRBLTEA-UHFFFAOYSA-N 0 0 179.227 0.218 10 0 ACAERN CCNC(=S)Nc1nn(C)cc1C 575522519 410085654 /nfs/dbraw/zinc/08/56/54/410085654.db2.gz FKYLJLFOPORIEZ-UHFFFAOYSA-N 0 0 198.295 1.035 10 0 ACAERN Cc1c(N)noc1-c1cnccn1 575521553 410085693 /nfs/dbraw/zinc/08/56/93/410085693.db2.gz YWOBIGGRWQHYFX-UHFFFAOYSA-N 0 0 176.179 1.022 10 0 ACAERN Cc1cnc(N)nc1N1CC(C)C1 575521687 410085755 /nfs/dbraw/zinc/08/57/55/410085755.db2.gz GDGMXTCXKWMAEX-UHFFFAOYSA-N 0 0 178.239 0.823 10 0 ACAERN CNc1nccc(N2CC(C)C2)n1 575521983 410085778 /nfs/dbraw/zinc/08/57/78/410085778.db2.gz WQYGKCDOEPJSIB-UHFFFAOYSA-N 0 0 178.239 0.974 10 0 ACAERN CNC(=S)Nc1nn(C)cc1C 575522896 410085821 /nfs/dbraw/zinc/08/58/21/410085821.db2.gz KSRDMBGITXSXOL-UHFFFAOYSA-N 0 0 184.268 0.645 10 0 ACAERN Nc1ncn(C2(C(F)F)CC2)n1 575529890 410088645 /nfs/dbraw/zinc/08/86/45/410088645.db2.gz FSNOOECGGJQMEL-UHFFFAOYSA-N 0 0 174.154 0.615 10 0 ACAERN Nc1nsc(N2C[C@H]3CC[C@H]3C2)n1 575526303 410087146 /nfs/dbraw/zinc/08/71/46/410087146.db2.gz SJTPURNWEVZMRE-OLQVQODUSA-N 0 0 196.279 0.967 10 0 ACAERN Nc1nc(NC2(C3CC3)CC2)n[nH]1 575526428 410086942 /nfs/dbraw/zinc/08/69/42/410086942.db2.gz RILKSLXTVNTOJJ-UHFFFAOYSA-N 0 0 179.227 0.741 10 0 ACAERN Nc1nc(N2C[C@H]3CC[C@H]3C2)n[nH]1 575525548 410086979 /nfs/dbraw/zinc/08/69/79/410086979.db2.gz LCASLOVZASPEDH-OLQVQODUSA-N 0 0 179.227 0.233 10 0 ACAERN Nc1nc(N2C[C@@H]3CC[C@H]3C2)n[nH]1 575525550 410087004 /nfs/dbraw/zinc/08/70/04/410087004.db2.gz LCASLOVZASPEDH-WDSKDSINSA-N 0 0 179.227 0.233 10 0 ACAERN Nc1nnc(N2C[C@H]3CC[C@@H]3C2)o1 575524859 410087021 /nfs/dbraw/zinc/08/70/21/410087021.db2.gz GIHAUXBXAHTSIT-PHDIDXHHSA-N 0 0 180.211 0.498 10 0 ACAERN CC(F)(F)C1(c2nc(N)n[nH]2)CC1 575524488 410087034 /nfs/dbraw/zinc/08/70/34/410087034.db2.gz CIBMJZXHXWXIAM-UHFFFAOYSA-N 0 0 188.181 1.074 10 0 ACAERN Nc1ncn(C2(C3CCC3)CC2)n1 575526796 410087056 /nfs/dbraw/zinc/08/70/56/410087056.db2.gz YBEBJRLZIUTGRJ-UHFFFAOYSA-N 0 0 178.239 1.150 10 0 ACAERN Cc1cn(C)nc1-n1ccc(N)n1 575523405 410087074 /nfs/dbraw/zinc/08/70/74/410087074.db2.gz RVKWWVJPXHDCFU-UHFFFAOYSA-N 0 0 177.211 0.496 10 0 ACAERN CSCC(=O)Nc1ccnc(N)c1 575525127 410087115 /nfs/dbraw/zinc/08/71/15/410087115.db2.gz ARFGUJGBUIPWPJ-UHFFFAOYSA-N 0 0 197.263 0.965 10 0 ACAERN Nc1nnc(N2C[C@@H]3CC[C@H]3C2)o1 575524861 410087169 /nfs/dbraw/zinc/08/71/69/410087169.db2.gz GIHAUXBXAHTSIT-WDSKDSINSA-N 0 0 180.211 0.498 10 0 ACAERN CCC(=O)Nc1ccnc(N)c1 575525932 410087180 /nfs/dbraw/zinc/08/71/80/410087180.db2.gz LUTOZGJPCQXXAC-UHFFFAOYSA-N 0 0 165.196 1.012 10 0 ACAERN Nc1nc(N2C[C@H]3CC[C@@H]3C2)n[nH]1 575525549 410087196 /nfs/dbraw/zinc/08/71/96/410087196.db2.gz LCASLOVZASPEDH-PHDIDXHHSA-N 0 0 179.227 0.233 10 0 ACAERN CNC(=O)Nc1ccnc(N)c1 575525718 410087222 /nfs/dbraw/zinc/08/72/22/410087222.db2.gz JPRARBBQWPLRTC-UHFFFAOYSA-N 0 0 166.184 0.415 10 0 ACAERN Nc1cc(-n2cc[nH]c2=O)ccn1 575525909 410087227 /nfs/dbraw/zinc/08/72/27/410087227.db2.gz LGVIPJXUQFPJIY-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN Nc1nnc(N2C[C@H]3CC[C@H]3C2)o1 575524858 410087236 /nfs/dbraw/zinc/08/72/36/410087236.db2.gz GIHAUXBXAHTSIT-OLQVQODUSA-N 0 0 180.211 0.498 10 0 ACAERN CN(C)C(=O)Nc1ccnc(N)c1 575526828 410087238 /nfs/dbraw/zinc/08/72/38/410087238.db2.gz YPOJHHCVECLCRX-UHFFFAOYSA-N 0 0 180.211 0.757 10 0 ACAERN Nc1cc(NC(=O)C2CC2)ccn1 575525416 410087244 /nfs/dbraw/zinc/08/72/44/410087244.db2.gz DLBXYGFNPJBKAF-UHFFFAOYSA-N 0 0 177.207 1.012 10 0 ACAERN COC(=O)Nc1ccnc(N)c1 575526081 410087258 /nfs/dbraw/zinc/08/72/58/410087258.db2.gz OGRMGTZZWPGNOS-UHFFFAOYSA-N 0 0 167.168 0.842 10 0 ACAERN NC1N=NC(=S)N1C1(C2CC2)CC1 575526665 410087265 /nfs/dbraw/zinc/08/72/65/410087265.db2.gz VYJGBLWLKKSVMS-UHFFFAOYSA-N 0 0 196.279 1.048 10 0 ACAERN COCC(=O)Nc1ccnc(N)c1 575526788 410087288 /nfs/dbraw/zinc/08/72/88/410087288.db2.gz XWORLVSNTDNTOM-UHFFFAOYSA-N 0 0 181.195 0.249 10 0 ACAERN Nc1nsc(N2C[C@H]3CC[C@@H]3C2)n1 575526304 410087297 /nfs/dbraw/zinc/08/72/97/410087297.db2.gz SJTPURNWEVZMRE-PHDIDXHHSA-N 0 0 196.279 0.967 10 0 ACAERN CCNC(=O)Nc1nn(C)cc1C 575523227 410087300 /nfs/dbraw/zinc/08/73/00/410087300.db2.gz PKUJUVLJIANJLY-UHFFFAOYSA-N 0 0 182.227 0.870 10 0 ACAERN C=CC(=O)Nc1ccnc(N)c1 575525683 410087353 /nfs/dbraw/zinc/08/73/53/410087353.db2.gz JAIDRSVYJSGGLM-UHFFFAOYSA-N 0 0 163.180 0.788 10 0 ACAERN Cc1cn(C)nc1N[C@@H]1CCOC1 575528063 410087369 /nfs/dbraw/zinc/08/73/69/410087369.db2.gz FWBGOMPWLUQJCF-MRVPVSSYSA-N 0 0 181.239 0.929 10 0 ACAERN Nc1ncn(C2(C3CC3)CC2)n1 575526166 410087377 /nfs/dbraw/zinc/08/73/77/410087377.db2.gz PSOXVIUPANJWGM-UHFFFAOYSA-N 0 0 164.212 0.759 10 0 ACAERN CCNC(=O)Nc1ccnc(N)c1 575525407 410087382 /nfs/dbraw/zinc/08/73/82/410087382.db2.gz CZAFJWFUUBMDKT-UHFFFAOYSA-N 0 0 180.211 0.805 10 0 ACAERN Nc1cc(NC(=O)C(F)F)ccn1 575526596 410087391 /nfs/dbraw/zinc/08/73/91/410087391.db2.gz VMGHHJKVVHSCAA-UHFFFAOYSA-N 0 0 187.149 0.867 10 0 ACAERN Cc1cn(C)nc1N[C@H]1CCOC1 575528066 410087409 /nfs/dbraw/zinc/08/74/09/410087409.db2.gz FWBGOMPWLUQJCF-QMMMGPOBSA-N 0 0 181.239 0.929 10 0 ACAERN Nc1nsc(N2C[C@@H]3CC[C@H]3C2)n1 575526306 410087493 /nfs/dbraw/zinc/08/74/93/410087493.db2.gz SJTPURNWEVZMRE-WDSKDSINSA-N 0 0 196.279 0.967 10 0 ACAERN CO[C@]1(C)C[C@H]1n1cnc(N)n1 575529027 410088404 /nfs/dbraw/zinc/08/84/04/410088404.db2.gz XCWFSXPPHIIELN-IYSWYEEDSA-N 0 0 168.200 0.210 10 0 ACAERN Nc1nnc(C2(C(F)F)CC2)o1 575529896 410088447 /nfs/dbraw/zinc/08/84/47/410088447.db2.gz GBQNBJGOLBSIGW-UHFFFAOYSA-N 0 0 175.138 0.949 10 0 ACAERN CO[C@@]1(C)C[C@@H]1n1cnc(N)n1 575529026 410088515 /nfs/dbraw/zinc/08/85/15/410088515.db2.gz XCWFSXPPHIIELN-FSPLSTOPSA-N 0 0 168.200 0.210 10 0 ACAERN CO[C@@]1(C)C[C@H]1n1cnc(N)n1 575529028 410088537 /nfs/dbraw/zinc/08/85/37/410088537.db2.gz XCWFSXPPHIIELN-VDTYLAMSSA-N 0 0 168.200 0.210 10 0 ACAERN CO[C@]1(C)C[C@@H]1n1cnc(N)n1 575529025 410088627 /nfs/dbraw/zinc/08/86/27/410088627.db2.gz XCWFSXPPHIIELN-CAHLUQPWSA-N 0 0 168.200 0.210 10 0 ACAERN Nc1ncn(Cc2ccc(Cl)o2)n1 575529643 410088636 /nfs/dbraw/zinc/08/86/36/410088636.db2.gz AHBRMUBFOGGNTK-UHFFFAOYSA-N 0 0 198.613 1.155 10 0 ACAERN Nc1noc(C2(C(F)F)CC2)n1 575530089 410088657 /nfs/dbraw/zinc/08/86/57/410088657.db2.gz HIYRESOCUOWNTA-UHFFFAOYSA-N 0 0 175.138 0.949 10 0 ACAERN Cc1cn(C)nc1NCC1CC1 575528494 410088709 /nfs/dbraw/zinc/08/87/09/410088709.db2.gz JMBHHAWKLXRWKH-UHFFFAOYSA-N 0 0 165.240 1.550 10 0 ACAERN CC(C)C1(c2nnc(N)n2N)CC1 575530697 410089320 /nfs/dbraw/zinc/08/93/20/410089320.db2.gz KNUCIVHOVGUGNX-UHFFFAOYSA-N 0 0 181.243 0.262 10 0 ACAERN CO[C@@H]1C[C@H]1c1nc(N)ns1 575531519 410089349 /nfs/dbraw/zinc/08/93/49/410089349.db2.gz ITXUNXGCNPIRQY-QWWZWVQMSA-N 0 0 171.225 0.623 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nc(N)ns1 575531515 410089394 /nfs/dbraw/zinc/08/93/94/410089394.db2.gz ITXUNXGCNPIRQY-IUYQGCFVSA-N 0 0 171.225 0.623 10 0 ACAERN CO[C@H]1C[C@@H]1c1nc(N)ns1 575531512 410089403 /nfs/dbraw/zinc/08/94/03/410089403.db2.gz ITXUNXGCNPIRQY-IMJSIDKUSA-N 0 0 171.225 0.623 10 0 ACAERN Nc1nnc([C@]23CCC[C@H]2C3)o1 575530912 410089491 /nfs/dbraw/zinc/08/94/91/410089491.db2.gz FRWDJNNPTGJTOG-XNCJUZBTSA-N 0 0 165.196 1.093 10 0 ACAERN Nc1n[nH]c(C2(C(F)F)CC2)n1 575531207 410089508 /nfs/dbraw/zinc/08/95/08/410089508.db2.gz OIEIHVLENOVVSA-UHFFFAOYSA-N 0 0 174.154 0.684 10 0 ACAERN Nc1noc([C@]23CCC[C@H]2C3)n1 575531110 410089524 /nfs/dbraw/zinc/08/95/24/410089524.db2.gz HAHHTMFSKZTYAE-XNCJUZBTSA-N 0 0 165.196 1.093 10 0 ACAERN Nc1noc([C@@]23CCC[C@@H]2C3)n1 575531054 410089595 /nfs/dbraw/zinc/08/95/95/410089595.db2.gz HAHHTMFSKZTYAE-SVGQVSJJSA-N 0 0 165.196 1.093 10 0 ACAERN CO[C@H]1C[C@H]1c1nc(N)ns1 575531509 410089607 /nfs/dbraw/zinc/08/96/07/410089607.db2.gz ITXUNXGCNPIRQY-DMTCNVIQSA-N 0 0 171.225 0.623 10 0 ACAERN Nc1nnc([C@@]23CCC[C@@H]2C3)o1 575530905 410089623 /nfs/dbraw/zinc/08/96/23/410089623.db2.gz FRWDJNNPTGJTOG-SVGQVSJJSA-N 0 0 165.196 1.093 10 0 ACAERN CO[C@@H]1C[C@H]1c1nc(N)nc(=S)[nH]1 575532842 410090535 /nfs/dbraw/zinc/09/05/35/410090535.db2.gz OZLCEMJOYYOFQT-QWWZWVQMSA-N 0 0 198.251 0.245 10 0 ACAERN Cn1cncc1-c1ccc(N)nn1 575532806 410090584 /nfs/dbraw/zinc/09/05/84/410090584.db2.gz CNOMUVNVHMDSEZ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CO[C@H]1C[C@@H]1c1nnc(N)s1 575532825 410090594 /nfs/dbraw/zinc/09/05/94/410090594.db2.gz OVZRJQAOXAWCNC-IMJSIDKUSA-N 0 0 171.225 0.623 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nc(N)nc(=S)[nH]1 575532841 410090611 /nfs/dbraw/zinc/09/06/11/410090611.db2.gz OZLCEMJOYYOFQT-IUYQGCFVSA-N 0 0 198.251 0.245 10 0 ACAERN CO[C@@H]1C[C@H]1c1nnc(N)s1 575532827 410090619 /nfs/dbraw/zinc/09/06/19/410090619.db2.gz OVZRJQAOXAWCNC-QWWZWVQMSA-N 0 0 171.225 0.623 10 0 ACAERN CO[C@H]1C[C@H]1c1nc(N)nc(=S)[nH]1 575532839 410090623 /nfs/dbraw/zinc/09/06/23/410090623.db2.gz OZLCEMJOYYOFQT-DMTCNVIQSA-N 0 0 198.251 0.245 10 0 ACAERN CO[C@H]1C[C@@H]1c1cc(N)n[nH]1 575532847 410090642 /nfs/dbraw/zinc/09/06/42/410090642.db2.gz OZNLNRLAURMETC-XINAWCOVSA-N 0 0 153.185 0.494 10 0 ACAERN CNc1nnc(-c2cncn2C)s1 575532761 410090652 /nfs/dbraw/zinc/09/06/52/410090652.db2.gz AXYDOIHVWWMZMF-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN CO[C@H]1C[C@@H]1c1nc(N)nc(=S)[nH]1 575532840 410090658 /nfs/dbraw/zinc/09/06/58/410090658.db2.gz OZLCEMJOYYOFQT-IMJSIDKUSA-N 0 0 198.251 0.245 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nnc(N)s1 575532826 410090664 /nfs/dbraw/zinc/09/06/64/410090664.db2.gz OVZRJQAOXAWCNC-IUYQGCFVSA-N 0 0 171.225 0.623 10 0 ACAERN CO[C@@H]1C[C@@H]1c1cc(N)n[nH]1 575532843 410090678 /nfs/dbraw/zinc/09/06/78/410090678.db2.gz OZNLNRLAURMETC-INEUFUBQSA-N 0 0 153.185 0.494 10 0 ACAERN CO[C@H]1C[C@H]1c1cc(N)n[nH]1 575532844 410090682 /nfs/dbraw/zinc/09/06/82/410090682.db2.gz OZNLNRLAURMETC-NJGYIYPDSA-N 0 0 153.185 0.494 10 0 ACAERN Nc1nc(NC2(C(F)F)CC2)n[nH]1 575531720 410090704 /nfs/dbraw/zinc/09/07/04/410090704.db2.gz RPTSHHJCWCZCFM-UHFFFAOYSA-N 0 0 189.169 0.597 10 0 ACAERN CO[C@H]1C[C@H]1c1nnc(N)s1 575532824 410090721 /nfs/dbraw/zinc/09/07/21/410090721.db2.gz OVZRJQAOXAWCNC-DMTCNVIQSA-N 0 0 171.225 0.623 10 0 ACAERN CO[C@@H]1C[C@H]1c1cc(N)n[nH]1 575532846 410090735 /nfs/dbraw/zinc/09/07/35/410090735.db2.gz OZNLNRLAURMETC-UJURSFKZSA-N 0 0 153.185 0.494 10 0 ACAERN CO[C@H]1C[C@@H]1c1[nH]nc(N)c1C 575533479 410091689 /nfs/dbraw/zinc/09/16/89/410091689.db2.gz SDRNNNYOXWASMS-WDSKDSINSA-N 0 0 167.212 0.803 10 0 ACAERN Nc1n[nH]c([C@@]23CCC[C@@H]2C3)n1 575533366 410091715 /nfs/dbraw/zinc/09/17/15/410091715.db2.gz RUPJEISKPHSMAB-SVGQVSJJSA-N 0 0 164.212 0.829 10 0 ACAERN Cn1cncc1-c1cc(N)ncn1 575534062 410091725 /nfs/dbraw/zinc/09/17/25/410091725.db2.gz NEPJBOPVNBPDJS-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CO[C@@H]1C[C@@H]1c1[nH]nc(N)c1C 575533470 410091764 /nfs/dbraw/zinc/09/17/64/410091764.db2.gz SDRNNNYOXWASMS-NTSWFWBYSA-N 0 0 167.212 0.803 10 0 ACAERN Nc1n[nH]c([C@]23CCC[C@H]2C3)n1 575533381 410091778 /nfs/dbraw/zinc/09/17/78/410091778.db2.gz RUPJEISKPHSMAB-XNCJUZBTSA-N 0 0 164.212 0.829 10 0 ACAERN CO[C@H]1C[C@H]1c1[nH]nc(N)c1C 575533476 410091824 /nfs/dbraw/zinc/09/18/24/410091824.db2.gz SDRNNNYOXWASMS-RITPCOANSA-N 0 0 167.212 0.803 10 0 ACAERN CC1CN(C(=O)c2csc(N)n2)C1 575534397 410091831 /nfs/dbraw/zinc/09/18/31/410091831.db2.gz OHXUHEOKDDVARX-UHFFFAOYSA-N 0 0 197.263 0.817 10 0 ACAERN CO[C@@H]1C[C@H]1c1[nH]nc(N)c1C 575533474 410091911 /nfs/dbraw/zinc/09/19/11/410091911.db2.gz SDRNNNYOXWASMS-PHDIDXHHSA-N 0 0 167.212 0.803 10 0 ACAERN Cn1cncc1-c1cnc(N)nc1 575533936 410091922 /nfs/dbraw/zinc/09/19/22/410091922.db2.gz KTJRFHGRIBWYNC-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CO[C@H]1C[C@H]1c1onc(N)c1C 575534985 410092579 /nfs/dbraw/zinc/09/25/79/410092579.db2.gz ZLRGZNQTCNQBEO-RITPCOANSA-N 0 0 168.196 1.068 10 0 ACAERN C[C@@H]1CN(Cc2nnc(N)s2)[C@@H]1C 575536867 410092604 /nfs/dbraw/zinc/09/26/04/410092604.db2.gz ARYMZHKXASNPHI-PHDIDXHHSA-N 0 0 198.295 0.961 10 0 ACAERN CC1(C)CCN1c1ccnc(N)n1 575537235 410092692 /nfs/dbraw/zinc/09/26/92/410092692.db2.gz CWEBAOKQOAVPIY-UHFFFAOYSA-N 0 0 178.239 1.048 10 0 ACAERN C[C@H]1CN(Cc2nnc(N)s2)[C@@H]1C 575536860 410092850 /nfs/dbraw/zinc/09/28/50/410092850.db2.gz ARYMZHKXASNPHI-NTSWFWBYSA-N 0 0 198.295 0.961 10 0 ACAERN CC(C)c1cc(NC#N)n[nH]1 575535925 410092945 /nfs/dbraw/zinc/09/29/45/410092945.db2.gz KJVOSSHWDGPRQJ-UHFFFAOYSA-N 0 0 150.185 1.426 10 0 ACAERN C[C@H]1CN(Cc2nnc(N)s2)[C@H]1C 575536870 410092969 /nfs/dbraw/zinc/09/29/69/410092969.db2.gz ARYMZHKXASNPHI-WDSKDSINSA-N 0 0 198.295 0.961 10 0 ACAERN C[C@@H]1CCN1C(=O)c1csc(N)n1 575536940 410092993 /nfs/dbraw/zinc/09/29/93/410092993.db2.gz BGFQZDONCUOWAF-RXMQYKEDSA-N 0 0 197.263 0.960 10 0 ACAERN C[C@H]1CCN1C(=O)c1csc(N)n1 575536947 410093031 /nfs/dbraw/zinc/09/30/31/410093031.db2.gz BGFQZDONCUOWAF-YFKPBYRVSA-N 0 0 197.263 0.960 10 0 ACAERN CO[C@@H]1C[C@@H]1c1onc(N)c1C 575534983 410093039 /nfs/dbraw/zinc/09/30/39/410093039.db2.gz ZLRGZNQTCNQBEO-NTSWFWBYSA-N 0 0 168.196 1.068 10 0 ACAERN Nc1ncn(C[C@H]2C[C@@H]3C[C@@H]3C2)n1 575534652 410093066 /nfs/dbraw/zinc/09/30/66/410093066.db2.gz RCBZERUOTIZBJF-RNLVFQAGSA-N 0 0 178.239 0.906 10 0 ACAERN Cn1cncc1-c1ccnc(N)n1 575534932 410093094 /nfs/dbraw/zinc/09/30/94/410093094.db2.gz UNQGRYORRWCWMN-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CO[C@H]1C[C@@H]1c1onc(N)c1C 575534986 410093198 /nfs/dbraw/zinc/09/31/98/410093198.db2.gz ZLRGZNQTCNQBEO-WDSKDSINSA-N 0 0 168.196 1.068 10 0 ACAERN C[C@H]1COC[C@H]1c1nc(N)ns1 575537252 410093140 /nfs/dbraw/zinc/09/31/40/410093140.db2.gz DGPMHXALZHMVEO-CRCLSJGQSA-N 0 0 185.252 0.870 10 0 ACAERN C[C@@H]1COC[C@H]1c1nc(N)ns1 575537253 410093236 /nfs/dbraw/zinc/09/32/36/410093236.db2.gz DGPMHXALZHMVEO-RFZPGFLSSA-N 0 0 185.252 0.870 10 0 ACAERN C[C@H]1[C@H](C)CN1Cc1nnc(N)s1 575536868 410093296 /nfs/dbraw/zinc/09/32/96/410093296.db2.gz ARYMZHKXASNPHI-RITPCOANSA-N 0 0 198.295 0.961 10 0 ACAERN CO[C@@H]1C[C@H]1c1onc(N)c1C 575534984 410093363 /nfs/dbraw/zinc/09/33/63/410093363.db2.gz ZLRGZNQTCNQBEO-PHDIDXHHSA-N 0 0 168.196 1.068 10 0 ACAERN Nc1nnc(N2CC[C@H]3C[C@H]32)o1 575538801 410094455 /nfs/dbraw/zinc/09/44/55/410094455.db2.gz QGYMGVMOXSCKMU-CRCLSJGQSA-N 0 0 166.184 0.250 10 0 ACAERN CNc1nccc2nccnc12 575538077 410094549 /nfs/dbraw/zinc/09/45/49/410094549.db2.gz OLMQNKCUCADLGJ-UHFFFAOYSA-N 0 0 160.180 1.067 10 0 ACAERN C[C@H]1CCN1C(=O)c1c[nH]nc1N 575538915 410094642 /nfs/dbraw/zinc/09/46/42/410094642.db2.gz RABPIQAVBWIMCR-YFKPBYRVSA-N 0 0 180.211 0.226 10 0 ACAERN C[C@H]1CCN1Cc1nnc(N)s1 575538786 410094658 /nfs/dbraw/zinc/09/46/58/410094658.db2.gz PVBOXXPJIQXXNZ-YFKPBYRVSA-N 0 0 184.268 0.715 10 0 ACAERN CC1(C)CCN1c1ccc(N)nn1 575537500 410094768 /nfs/dbraw/zinc/09/47/68/410094768.db2.gz GAENGLQWTPCZJR-UHFFFAOYSA-N 0 0 178.239 1.048 10 0 ACAERN C[C@@H]1CCN1C(=O)c1nnc(N)s1 575539215 410094786 /nfs/dbraw/zinc/09/47/86/410094786.db2.gz UNPFTIJZCKUNRM-SCSAIBSYSA-N 0 0 198.251 0.355 10 0 ACAERN Nc1nnc(N2CC[C@@H]3C[C@@H]32)o1 575538803 410094911 /nfs/dbraw/zinc/09/49/11/410094911.db2.gz QGYMGVMOXSCKMU-UHNVWZDZSA-N 0 0 166.184 0.250 10 0 ACAERN CCNc1nccc2nccnc12 575539261 410094969 /nfs/dbraw/zinc/09/49/69/410094969.db2.gz XLZKOLBTFBZGGE-UHFFFAOYSA-N 0 0 174.207 1.457 10 0 ACAERN C[C@@H]1CCN1Cc1nnc(N)s1 575538784 410095068 /nfs/dbraw/zinc/09/50/68/410095068.db2.gz PVBOXXPJIQXXNZ-RXMQYKEDSA-N 0 0 184.268 0.715 10 0 ACAERN C[C@@H]1COC[C@@H]1c1nc(N)ns1 575537254 410095114 /nfs/dbraw/zinc/09/51/14/410095114.db2.gz DGPMHXALZHMVEO-UHNVWZDZSA-N 0 0 185.252 0.870 10 0 ACAERN C[C@H]1CCN1C(=O)c1nnc(N)s1 575539212 410095120 /nfs/dbraw/zinc/09/51/20/410095120.db2.gz UNPFTIJZCKUNRM-BYPYZUCNSA-N 0 0 198.251 0.355 10 0 ACAERN C[C@@H]1CCN1C(=O)c1c[nH]nc1N 575538913 410095138 /nfs/dbraw/zinc/09/51/38/410095138.db2.gz RABPIQAVBWIMCR-RXMQYKEDSA-N 0 0 180.211 0.226 10 0 ACAERN C[C@H]1COC[C@@H]1c1nc(N)ns1 575537255 410095143 /nfs/dbraw/zinc/09/51/43/410095143.db2.gz DGPMHXALZHMVEO-WHFBIAKZSA-N 0 0 185.252 0.870 10 0 ACAERN CNc1nnc(CN2CC[C@@H]2C)s1 575538016 410095148 /nfs/dbraw/zinc/09/51/48/410095148.db2.gz KUZZTSULHKHMAY-LURJTMIESA-N 0 0 198.295 1.174 10 0 ACAERN CC1(C)CCN1c1nc(N)ns1 575539120 410095167 /nfs/dbraw/zinc/09/51/67/410095167.db2.gz STGJFEKQYGNMDI-UHFFFAOYSA-N 0 0 184.268 1.109 10 0 ACAERN CNc1nnc(CN2CC[C@H]2C)s1 575538023 410095222 /nfs/dbraw/zinc/09/52/22/410095222.db2.gz KUZZTSULHKHMAY-ZCFIWIBFSA-N 0 0 198.295 1.174 10 0 ACAERN CC1(C)CCN1c1nccc(N)n1 575537293 410095275 /nfs/dbraw/zinc/09/52/75/410095275.db2.gz DVLDZIUSAYYETB-UHFFFAOYSA-N 0 0 178.239 1.048 10 0 ACAERN C[C@@H]1COC[C@@H]1c1nnc(N)s1 575540416 410095969 /nfs/dbraw/zinc/09/59/69/410095969.db2.gz FFBPJWBLXQXXFV-UHNVWZDZSA-N 0 0 185.252 0.870 10 0 ACAERN Cc1cc(N[C@@H]2CC[C@@H]2O)nn1C 575541238 410095982 /nfs/dbraw/zinc/09/59/82/410095982.db2.gz JFZLCOPVGCBVGC-SFYZADRCSA-N 0 0 181.239 0.664 10 0 ACAERN Cc1cc(N[C@H]2CC[C@H]2O)nn1C 575541237 410096043 /nfs/dbraw/zinc/09/60/43/410096043.db2.gz JFZLCOPVGCBVGC-JGVFFNPUSA-N 0 0 181.239 0.664 10 0 ACAERN Nc1nccc(N2CC[C@H]3C[C@H]32)n1 575541801 410096094 /nfs/dbraw/zinc/09/60/94/410096094.db2.gz KGELFHLUEKEGPA-NKWVEPMBSA-N 0 0 176.223 0.657 10 0 ACAERN C[C@H]1COC[C@H]1c1nc(N)no1 575540372 410096216 /nfs/dbraw/zinc/09/62/16/410096216.db2.gz DZNKPCGVQDNCNW-CRCLSJGQSA-N 0 0 169.184 0.402 10 0 ACAERN Cc1ccncc1Nc1nn[nH]n1 575540736 410096225 /nfs/dbraw/zinc/09/62/25/410096225.db2.gz LVARHIWJAXMPIC-UHFFFAOYSA-N 0 0 176.183 0.647 10 0 ACAERN CCn1ccc(N[C@H]2CC[C@@H]2O)n1 575540010 410096271 /nfs/dbraw/zinc/09/62/71/410096271.db2.gz BKABQQNLGQDWHJ-YUMQZZPRSA-N 0 0 181.239 0.838 10 0 ACAERN Nc1nccc(N2CC[C@@H]3C[C@@H]32)n1 575541803 410096337 /nfs/dbraw/zinc/09/63/37/410096337.db2.gz KGELFHLUEKEGPA-RQJHMYQMSA-N 0 0 176.223 0.657 10 0 ACAERN CCn1ccc(N[C@@H]2CC[C@@H]2O)n1 575540009 410096369 /nfs/dbraw/zinc/09/63/69/410096369.db2.gz BKABQQNLGQDWHJ-SFYZADRCSA-N 0 0 181.239 0.838 10 0 ACAERN CCn1ccc(N[C@H]2CC[C@H]2O)n1 575540007 410096431 /nfs/dbraw/zinc/09/64/31/410096431.db2.gz BKABQQNLGQDWHJ-JGVFFNPUSA-N 0 0 181.239 0.838 10 0 ACAERN Nc1ccnc(N2CC[C@H]3C[C@H]32)n1 575541177 410096448 /nfs/dbraw/zinc/09/64/48/410096448.db2.gz CBVQBHIENXAYGR-NKWVEPMBSA-N 0 0 176.223 0.657 10 0 ACAERN O=C(NCC1CC1)Nc1cc[nH]n1 575540723 410096464 /nfs/dbraw/zinc/09/64/64/410096464.db2.gz LDBZZHQKGBCQKL-UHFFFAOYSA-N 0 0 180.211 0.941 10 0 ACAERN Nc1ccc(N2CC[C@@H]3C[C@@H]32)nn1 575541152 410096504 /nfs/dbraw/zinc/09/65/04/410096504.db2.gz BIENRXOQNRNPIO-RQJHMYQMSA-N 0 0 176.223 0.657 10 0 ACAERN C[C@H]1COC[C@@H]1c1nc(N)no1 575540375 410096535 /nfs/dbraw/zinc/09/65/35/410096535.db2.gz DZNKPCGVQDNCNW-WHFBIAKZSA-N 0 0 169.184 0.402 10 0 ACAERN C[C@H]1COC[C@H]1c1nnc(N)s1 575540412 410096573 /nfs/dbraw/zinc/09/65/73/410096573.db2.gz FFBPJWBLXQXXFV-CRCLSJGQSA-N 0 0 185.252 0.870 10 0 ACAERN C[C@@H]1COC[C@H]1c1nc(N)no1 575540373 410096583 /nfs/dbraw/zinc/09/65/83/410096583.db2.gz DZNKPCGVQDNCNW-RFZPGFLSSA-N 0 0 169.184 0.402 10 0 ACAERN C[C@H]1COC[C@@H]1c1nnc(N)s1 575540418 410096617 /nfs/dbraw/zinc/09/66/17/410096617.db2.gz FFBPJWBLXQXXFV-WHFBIAKZSA-N 0 0 185.252 0.870 10 0 ACAERN Cc1cc(N[C@@H]2CC[C@H]2O)nn1C 575541235 410096670 /nfs/dbraw/zinc/09/66/70/410096670.db2.gz JFZLCOPVGCBVGC-HTQZYQBOSA-N 0 0 181.239 0.664 10 0 ACAERN C[C@@H]1COC[C@H]1c1nnc(N)s1 575540414 410096678 /nfs/dbraw/zinc/09/66/78/410096678.db2.gz FFBPJWBLXQXXFV-RFZPGFLSSA-N 0 0 185.252 0.870 10 0 ACAERN Cc1cc(N[C@H]2CC[C@@H]2O)nn1C 575541239 410096734 /nfs/dbraw/zinc/09/67/34/410096734.db2.gz JFZLCOPVGCBVGC-YUMQZZPRSA-N 0 0 181.239 0.664 10 0 ACAERN C[C@@H]1COC[C@@H]1c1nc(N)no1 575540374 410096752 /nfs/dbraw/zinc/09/67/52/410096752.db2.gz DZNKPCGVQDNCNW-UHNVWZDZSA-N 0 0 169.184 0.402 10 0 ACAERN Nc1ccnc(N2CC[C@@H]3C[C@@H]32)n1 575541179 410096766 /nfs/dbraw/zinc/09/67/66/410096766.db2.gz CBVQBHIENXAYGR-RQJHMYQMSA-N 0 0 176.223 0.657 10 0 ACAERN Nc1ccc(N2CC[C@H]3C[C@H]32)nn1 575541150 410096799 /nfs/dbraw/zinc/09/67/99/410096799.db2.gz BIENRXOQNRNPIO-NKWVEPMBSA-N 0 0 176.223 0.657 10 0 ACAERN CCn1ccc(N[C@@H]2CC[C@H]2O)n1 575540006 410096805 /nfs/dbraw/zinc/09/68/05/410096805.db2.gz BKABQQNLGQDWHJ-HTQZYQBOSA-N 0 0 181.239 0.838 10 0 ACAERN CC1(n2cnc(N)n2)CC=CC1 575539465 410096852 /nfs/dbraw/zinc/09/68/52/410096852.db2.gz YNMMKAJQMDJTCA-UHFFFAOYSA-N 0 0 164.212 0.926 10 0 ACAERN Nc1nnc(N2CC(C(F)F)C2)o1 575543351 410097463 /nfs/dbraw/zinc/09/74/63/410097463.db2.gz OWCVPVBANHWCLV-UHFFFAOYSA-N 0 0 190.153 0.353 10 0 ACAERN Cc1nc(N)nc(N2CC[C@H]2C)n1 575542908 410097567 /nfs/dbraw/zinc/09/75/67/410097567.db2.gz LWPMRCHDUNJJCC-RXMQYKEDSA-N 0 0 179.227 0.361 10 0 ACAERN Cc1nnccc1-c1nc(N)ns1 575544321 410097613 /nfs/dbraw/zinc/09/76/13/410097613.db2.gz IZMSFBANWZGRHE-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN CC1(C)CCN1c1nnc(N)o1 575543614 410097643 /nfs/dbraw/zinc/09/76/43/410097643.db2.gz QNHNHRUOOUAGHE-UHFFFAOYSA-N 0 0 168.200 0.641 10 0 ACAERN Cc1nnccc1-c1nc(N)no1 575544194 410097655 /nfs/dbraw/zinc/09/76/55/410097655.db2.gz CPLLCASOPYULBP-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CC1(C)CCN1c1n[nH]c(N)n1 575544838 410097669 /nfs/dbraw/zinc/09/76/69/410097669.db2.gz XEUNBKSNKCTQEV-UHFFFAOYSA-N 0 0 167.216 0.376 10 0 ACAERN Cc1nc(N)nc(N2CC[C@@H]2C)n1 575542909 410097689 /nfs/dbraw/zinc/09/76/89/410097689.db2.gz LWPMRCHDUNJJCC-YFKPBYRVSA-N 0 0 179.227 0.361 10 0 ACAERN Nc1nsc(N2CC[C@H]3C[C@H]32)n1 575542057 410097706 /nfs/dbraw/zinc/09/77/06/410097706.db2.gz NNDVQEBXXVGQRQ-CRCLSJGQSA-N 0 0 182.252 0.719 10 0 ACAERN CNc1cc2c(nn1)C1(CC2)CC1 575544411 410097726 /nfs/dbraw/zinc/09/77/26/410097726.db2.gz FPRREYLNTYHYKU-UHFFFAOYSA-N 0 0 175.235 1.496 10 0 ACAERN C[C@H]1COC[C@H]1c1nnc(N)o1 575542920 410097738 /nfs/dbraw/zinc/09/77/38/410097738.db2.gz SBAAXIIZAHHXKB-CRCLSJGQSA-N 0 0 169.184 0.402 10 0 ACAERN C[C@@H]1COC[C@H]1c1nnc(N)o1 575542922 410097792 /nfs/dbraw/zinc/09/77/92/410097792.db2.gz SBAAXIIZAHHXKB-RFZPGFLSSA-N 0 0 169.184 0.402 10 0 ACAERN C[C@H]1COC[C@@H]1c1nnc(N)o1 575542925 410097836 /nfs/dbraw/zinc/09/78/36/410097836.db2.gz SBAAXIIZAHHXKB-WHFBIAKZSA-N 0 0 169.184 0.402 10 0 ACAERN Nc1nsc(N2CC[C@@H]3C[C@@H]32)n1 575542059 410097863 /nfs/dbraw/zinc/09/78/63/410097863.db2.gz NNDVQEBXXVGQRQ-UHNVWZDZSA-N 0 0 182.252 0.719 10 0 ACAERN C[C@@H](N=c1nc(N)[nH]s1)C1(C)CC1 575543630 410097869 /nfs/dbraw/zinc/09/78/69/410097869.db2.gz QVHPXMNKQGSANV-RXMQYKEDSA-N 0 0 198.295 1.143 10 0 ACAERN C[C@H](N=c1nc(N)[nH]s1)C1(C)CC1 575543633 410097875 /nfs/dbraw/zinc/09/78/75/410097875.db2.gz QVHPXMNKQGSANV-YFKPBYRVSA-N 0 0 198.295 1.143 10 0 ACAERN Cc1nnccc1-c1nnc(N)o1 575544112 410097923 /nfs/dbraw/zinc/09/79/23/410097923.db2.gz BAZQRSJJYQESOZ-UHFFFAOYSA-N 0 0 177.167 0.417 10 0 ACAERN CNc1ncc2c(n1)C1(CC2)CC1 575544869 410097939 /nfs/dbraw/zinc/09/79/39/410097939.db2.gz ISKFWLCEZXAASV-UHFFFAOYSA-N 0 0 175.235 1.496 10 0 ACAERN C[C@@H]1COC[C@@H]1c1nnc(N)o1 575542923 410097951 /nfs/dbraw/zinc/09/79/51/410097951.db2.gz SBAAXIIZAHHXKB-UHNVWZDZSA-N 0 0 169.184 0.402 10 0 ACAERN Nc1cc2c(nn1)C1(CC2)CC1 575546086 410098834 /nfs/dbraw/zinc/09/88/34/410098834.db2.gz PUCHFENPMJNXJJ-UHFFFAOYSA-N 0 0 161.208 1.037 10 0 ACAERN Cc1cn(C)nc1N[C@@H]1CC[C@@H]1O 575547357 410098871 /nfs/dbraw/zinc/09/88/71/410098871.db2.gz YNCMHYTXXZLNIT-SFYZADRCSA-N 0 0 181.239 0.664 10 0 ACAERN CC1(C)C[C@@H]1c1nccnc1NN 575549797 410098902 /nfs/dbraw/zinc/09/89/02/410098902.db2.gz NCDVYMFRIKFUTQ-ZCFIWIBFSA-N 0 0 178.239 1.276 10 0 ACAERN CC1(C)CCN1Cc1nnc(N)s1 575546373 410098954 /nfs/dbraw/zinc/09/89/54/410098954.db2.gz RMNAKFXKRCUMJG-UHFFFAOYSA-N 0 0 198.295 1.105 10 0 ACAERN C[C@@H]1C[C@H]1c1nccnc1NN 575548147 410099000 /nfs/dbraw/zinc/09/90/00/410099000.db2.gz AENMBVPNHGQCOL-PHDIDXHHSA-N 0 0 164.212 0.886 10 0 ACAERN Nc1ccn(C[C@H]2CCCOC2)n1 575569469 410105712 /nfs/dbraw/zinc/10/57/12/410105712.db2.gz VOVBOTYNSNSAEP-MRVPVSSYSA-N 0 0 181.239 0.892 10 0 ACAERN Cc1ccc(NC2CSC2)nn1 575549710 410099041 /nfs/dbraw/zinc/09/90/41/410099041.db2.gz LZZHLLRKYXQCIJ-UHFFFAOYSA-N 0 0 181.264 1.312 10 0 ACAERN CC1(C)CC(c2nnc(N)n2N)C1 575546631 410099047 /nfs/dbraw/zinc/09/90/47/410099047.db2.gz WTZKNSBCSCNBEV-UHFFFAOYSA-N 0 0 181.243 0.478 10 0 ACAERN Cc1nnccc1-c1cc(N)n[nH]1 575546156 410099067 /nfs/dbraw/zinc/09/90/67/410099067.db2.gz PAPPSXVSSRRNIS-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1cn(C)nc1N[C@H]1CC[C@@H]1O 575547358 410099073 /nfs/dbraw/zinc/09/90/73/410099073.db2.gz YNCMHYTXXZLNIT-YUMQZZPRSA-N 0 0 181.239 0.664 10 0 ACAERN Cc1cc(-c2noc(N)n2)ccn1 575545889 410099078 /nfs/dbraw/zinc/09/90/78/410099078.db2.gz OEZMIKXXLUHWTE-UHFFFAOYSA-N 0 0 176.179 1.022 10 0 ACAERN CC1(C)C[C@H]1c1nccnc1NN 575549796 410099085 /nfs/dbraw/zinc/09/90/85/410099085.db2.gz NCDVYMFRIKFUTQ-LURJTMIESA-N 0 0 178.239 1.276 10 0 ACAERN Cc1nc(-c2nnc(N)s2)cn1C 575547116 410099156 /nfs/dbraw/zinc/09/91/56/410099156.db2.gz XLYNUKUDVHNEPJ-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN C[C@H]1C[C@H]1c1nccnc1NN 575548124 410099137 /nfs/dbraw/zinc/09/91/37/410099137.db2.gz AENMBVPNHGQCOL-NTSWFWBYSA-N 0 0 164.212 0.886 10 0 ACAERN Nc1ncc2c(n1)C1(CC2)CC1 575546027 410099148 /nfs/dbraw/zinc/09/91/48/410099148.db2.gz PBAXGLXKNSHCBX-UHFFFAOYSA-N 0 0 161.208 1.037 10 0 ACAERN CCc1nccnc1NC1CSC1 575549278 410099169 /nfs/dbraw/zinc/09/91/69/410099169.db2.gz KAKRMWSWWKCMIG-UHFFFAOYSA-N 0 0 195.291 1.566 10 0 ACAERN CCc1c[nH]nc1NC#N 575547600 410099175 /nfs/dbraw/zinc/09/91/75/410099175.db2.gz KYLWXYHEKJJXEE-UHFFFAOYSA-N 0 0 136.158 0.865 10 0 ACAERN CNc1n[nH]c2c1CCC21CC1 575546416 410099192 /nfs/dbraw/zinc/09/91/92/410099192.db2.gz SLEOWYMKOXMXOZ-UHFFFAOYSA-N 0 0 163.224 1.429 10 0 ACAERN Cc1nnccc1-c1cc(N)no1 575546289 410099240 /nfs/dbraw/zinc/09/92/40/410099240.db2.gz UGJWZGISYAKSHF-UHFFFAOYSA-N 0 0 176.179 1.022 10 0 ACAERN Cc1nnccc1-c1nnc(N)s1 575546455 410099265 /nfs/dbraw/zinc/09/92/65/410099265.db2.gz RQOMOUUBOMQGBM-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN Cn1ccc(NCC(C)(F)F)n1 575547160 410099277 /nfs/dbraw/zinc/09/92/77/410099277.db2.gz XWXAJUGBHXBSTN-UHFFFAOYSA-N 0 0 175.182 1.487 10 0 ACAERN Nc1ccc(CN2CCC2)nn1 575549097 410099286 /nfs/dbraw/zinc/09/92/86/410099286.db2.gz HIBMVIYHXPRLJH-UHFFFAOYSA-N 0 0 164.212 0.265 10 0 ACAERN NNc1nccnc1CC(F)(F)F 575548182 410099377 /nfs/dbraw/zinc/09/93/77/410099377.db2.gz ANZKCDWRRIYTBD-UHFFFAOYSA-N 0 0 192.144 0.867 10 0 ACAERN CC1(C)CCN1c1ncnc(N)n1 575546422 410099438 /nfs/dbraw/zinc/09/94/38/410099438.db2.gz SNKWCJSDSAPORY-UHFFFAOYSA-N 0 0 179.227 0.443 10 0 ACAERN Cc1cn(C)nc1N[C@H]1CC[C@H]1O 575547293 410099443 /nfs/dbraw/zinc/09/94/43/410099443.db2.gz YNCMHYTXXZLNIT-JGVFFNPUSA-N 0 0 181.239 0.664 10 0 ACAERN Cc1cn(C)nc1N[C@@H]1CC[C@H]1O 575547292 410099470 /nfs/dbraw/zinc/09/94/70/410099470.db2.gz YNCMHYTXXZLNIT-HTQZYQBOSA-N 0 0 181.239 0.664 10 0 ACAERN c1cnnc(NC2CSC2)c1 575548750 410099494 /nfs/dbraw/zinc/09/94/94/410099494.db2.gz GOUZQWNEQGHTCO-UHFFFAOYSA-N 0 0 167.237 1.004 10 0 ACAERN C[C@@H]1C[C@@H]1c1nccnc1NN 575548148 410099501 /nfs/dbraw/zinc/09/95/01/410099501.db2.gz AENMBVPNHGQCOL-RITPCOANSA-N 0 0 164.212 0.886 10 0 ACAERN C[C@H]1C[C@@H]1c1nccnc1NN 575548149 410099553 /nfs/dbraw/zinc/09/95/53/410099553.db2.gz AENMBVPNHGQCOL-WDSKDSINSA-N 0 0 164.212 0.886 10 0 ACAERN c1cnc(CNc2nncs2)nc1 575549667 410099570 /nfs/dbraw/zinc/09/95/70/410099570.db2.gz LLIMFLIFLKEECI-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN OCC1CC(Nc2cnccn2)C1 575569655 410107300 /nfs/dbraw/zinc/10/73/00/410107300.db2.gz ILKLDCBPCLLOLH-UHFFFAOYSA-N 0 0 179.223 0.659 10 0 ACAERN O[C@@H]1CCC[C@@H](Nc2nncs2)C1 575554205 410100433 /nfs/dbraw/zinc/10/04/33/410100433.db2.gz DPNCQDSYJSJOKS-RNFRBKRXSA-N 0 0 199.279 1.254 10 0 ACAERN O[C@H]1CCC[C@@H](Nc2nncs2)C1 575554209 410100465 /nfs/dbraw/zinc/10/04/65/410100465.db2.gz DPNCQDSYJSJOKS-RQJHMYQMSA-N 0 0 199.279 1.254 10 0 ACAERN O[C@H]1CCC[C@H](Nc2nncs2)C1 575554203 410100484 /nfs/dbraw/zinc/10/04/84/410100484.db2.gz DPNCQDSYJSJOKS-BQBZGAKWSA-N 0 0 199.279 1.254 10 0 ACAERN NNc1nccnc1[C@H]1CC12CC2 575550950 410100594 /nfs/dbraw/zinc/10/05/94/410100594.db2.gz VCYMCFABXXTFTD-ZCFIWIBFSA-N 0 0 176.223 1.030 10 0 ACAERN CO[C@H]1C[C@H](Nc2nncs2)C1 575557154 410100655 /nfs/dbraw/zinc/10/06/55/410100655.db2.gz LJZWQSUYHGPNTJ-OLQVQODUSA-N 0 0 185.252 1.127 10 0 ACAERN CNc1ccc(NC=O)cn1 575554684 410100816 /nfs/dbraw/zinc/10/08/16/410100816.db2.gz SHFUWAATPMCWFJ-UHFFFAOYSA-N 0 0 151.169 0.692 10 0 ACAERN NNc1nccnc1[C@@H]1CC12CC2 575550946 410100888 /nfs/dbraw/zinc/10/08/88/410100888.db2.gz VCYMCFABXXTFTD-LURJTMIESA-N 0 0 176.223 1.030 10 0 ACAERN NN=c1[nH]c2ccccc2nc1F 575551679 410101244 /nfs/dbraw/zinc/10/12/44/410101244.db2.gz XQUQSXSLZUXLNE-UHFFFAOYSA-N 0 0 178.170 1.055 10 0 ACAERN O[C@@H]1CCC[C@H](Nc2nncs2)C1 575554204 410101323 /nfs/dbraw/zinc/10/13/23/410101323.db2.gz DPNCQDSYJSJOKS-NKWVEPMBSA-N 0 0 199.279 1.254 10 0 ACAERN Nc1ncn(CC2=CCCC2)n1 575553759 410101419 /nfs/dbraw/zinc/10/14/19/410101419.db2.gz HHOXZTUHNKVIMV-UHFFFAOYSA-N 0 0 164.212 0.971 10 0 ACAERN Fc1nccc(NC2CSC2)n1 575558217 410101440 /nfs/dbraw/zinc/10/14/40/410101440.db2.gz BULMXLNSAIVRAV-UHFFFAOYSA-N 0 0 185.227 1.143 10 0 ACAERN Nc1ccc(Cn2cccn2)nn1 575555844 410101467 /nfs/dbraw/zinc/10/14/67/410101467.db2.gz CUVWDRBDVKQQMX-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN CO[C@H]1C[C@H](Nc2cccnn2)C1 575560005 410102474 /nfs/dbraw/zinc/10/24/74/410102474.db2.gz ZWNPFLDEIRUIMV-OCAPTIKFSA-N 0 0 179.223 1.066 10 0 ACAERN CC1(C)C[C@]1(C)c1ncnc(N)n1 575563222 410102512 /nfs/dbraw/zinc/10/25/12/410102512.db2.gz IQTUYLSYIWBKQQ-SECBINFHSA-N 0 0 178.239 1.141 10 0 ACAERN NNc1nccnc1[C@@H]1CCCO1 575558517 410102532 /nfs/dbraw/zinc/10/25/32/410102532.db2.gz JXWIIENAYDNWIX-LURJTMIESA-N 0 0 180.211 0.614 10 0 ACAERN CCOCc1ccc(N)nn1 575559242 410102657 /nfs/dbraw/zinc/10/26/57/410102657.db2.gz NDESPTRNKJPVAW-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN CC1(C)C[C@@]1(C)CNc1nn[nH]n1 575558769 410102673 /nfs/dbraw/zinc/10/26/73/410102673.db2.gz DDMWVGPJMKBHGH-QMMMGPOBSA-N 0 0 181.243 1.048 10 0 ACAERN C[C@@H]1C[C@]1(C)C(=O)Nc1cc[nH]n1 575562454 410102684 /nfs/dbraw/zinc/10/26/84/410102684.db2.gz YZYXUZRPSMVDIT-MUWHJKNJSA-N 0 0 179.223 1.394 10 0 ACAERN C[C@H]1C[C@@]1(C)C(=O)Nc1cc[nH]n1 575562453 410102714 /nfs/dbraw/zinc/10/27/14/410102714.db2.gz YZYXUZRPSMVDIT-IMTBSYHQSA-N 0 0 179.223 1.394 10 0 ACAERN CC1(C)C[C@]1(C)c1nnc(N)n1N 575562724 410102724 /nfs/dbraw/zinc/10/27/24/410102724.db2.gz CEPDFTOADXXVGN-MRVPVSSYSA-N 0 0 181.243 0.262 10 0 ACAERN NNc1nccnc1[C@H]1CCCO1 575558518 410102770 /nfs/dbraw/zinc/10/27/70/410102770.db2.gz JXWIIENAYDNWIX-ZCFIWIBFSA-N 0 0 180.211 0.614 10 0 ACAERN CC1(C)C[C@@]1(C)Nc1nn[nH]n1 575561747 410102810 /nfs/dbraw/zinc/10/28/10/410102810.db2.gz UBOFVGMJBBEKMR-SSDOTTSWSA-N 0 0 167.216 0.800 10 0 ACAERN CC1(C)C[C@]1(C)n1cnc(N)n1 575562789 410102854 /nfs/dbraw/zinc/10/28/54/410102854.db2.gz DJTHIQNQRRADAM-QMMMGPOBSA-N 0 0 166.228 1.005 10 0 ACAERN CC[C@@H](C)n1c(NC)nn(C)c1=O 575561130 410102875 /nfs/dbraw/zinc/10/28/75/410102875.db2.gz OCCIBXOFUAGQAW-ZCFIWIBFSA-N 0 0 184.243 0.595 10 0 ACAERN CC1(C)C[C@]1(C)CNc1nn[nH]n1 575558768 410102920 /nfs/dbraw/zinc/10/29/20/410102920.db2.gz DDMWVGPJMKBHGH-MRVPVSSYSA-N 0 0 181.243 1.048 10 0 ACAERN CC1(C)C[C@]1(C)Nc1nn[nH]n1 575561748 410102936 /nfs/dbraw/zinc/10/29/36/410102936.db2.gz UBOFVGMJBBEKMR-ZETCQYMHSA-N 0 0 167.216 0.800 10 0 ACAERN CSCc1ccc(N)nn1 575559774 410102974 /nfs/dbraw/zinc/10/29/74/410102974.db2.gz XSUGSGSEPCEFIP-UHFFFAOYSA-N 0 0 155.226 0.922 10 0 ACAERN CC1(C)C[C@@]1(C)c1ncnc(N)n1 575563223 410103017 /nfs/dbraw/zinc/10/30/17/410103017.db2.gz IQTUYLSYIWBKQQ-VIFPVBQESA-N 0 0 178.239 1.141 10 0 ACAERN Cc1cc(NC2CSC2)nc(F)n1 575558648 410103023 /nfs/dbraw/zinc/10/30/23/410103023.db2.gz DHCFMJNEOWEMFE-UHFFFAOYSA-N 0 0 199.254 1.451 10 0 ACAERN CC1(C)C[C@]1(C)c1nc(N)n[nH]1 575563233 410103039 /nfs/dbraw/zinc/10/30/39/410103039.db2.gz JELNMKPKMBDTRN-MRVPVSSYSA-N 0 0 166.228 1.075 10 0 ACAERN CC(C)(O)Cn1cc(Cl)c(N)n1 575560358 410103069 /nfs/dbraw/zinc/10/30/69/410103069.db2.gz KEONIQMWUACOTD-UHFFFAOYSA-N 0 0 189.646 0.890 10 0 ACAERN C[C@@H]1C[C@@]1(C)C(=O)Nc1cc[nH]n1 575562452 410103085 /nfs/dbraw/zinc/10/30/85/410103085.db2.gz YZYXUZRPSMVDIT-HZGVNTEJSA-N 0 0 179.223 1.394 10 0 ACAERN CC1(C)C[C@@]1(C)c1nnc(N)n1N 575562727 410103110 /nfs/dbraw/zinc/10/31/10/410103110.db2.gz CEPDFTOADXXVGN-QMMMGPOBSA-N 0 0 181.243 0.262 10 0 ACAERN CC1(C)C[C@@]1(C)n1cnc(N)n1 575562787 410103141 /nfs/dbraw/zinc/10/31/41/410103141.db2.gz DJTHIQNQRRADAM-MRVPVSSYSA-N 0 0 166.228 1.005 10 0 ACAERN C[C@H]1C[C@]1(C)C(=O)Nc1cc[nH]n1 575562455 410103176 /nfs/dbraw/zinc/10/31/76/410103176.db2.gz YZYXUZRPSMVDIT-RCOVLWMOSA-N 0 0 179.223 1.394 10 0 ACAERN Cc1cnc(F)nc1NC1CSC1 575562441 410103198 /nfs/dbraw/zinc/10/31/98/410103198.db2.gz ZRFFGZNYHIZSBK-UHFFFAOYSA-N 0 0 199.254 1.451 10 0 ACAERN CC1(C)C[C@@]1(C)c1nc(N)n[nH]1 575563235 410103291 /nfs/dbraw/zinc/10/32/91/410103291.db2.gz JELNMKPKMBDTRN-QMMMGPOBSA-N 0 0 166.228 1.075 10 0 ACAERN CC[C@H](C)n1c(NC)nn(C)c1=O 575561124 410103204 /nfs/dbraw/zinc/10/32/04/410103204.db2.gz OCCIBXOFUAGQAW-LURJTMIESA-N 0 0 184.243 0.595 10 0 ACAERN CC1(C)CC(CNc2nn[nH]n2)C1 575560934 410103225 /nfs/dbraw/zinc/10/32/25/410103225.db2.gz LVTKPIYODYUKKL-UHFFFAOYSA-N 0 0 181.243 1.048 10 0 ACAERN Fc1nccnc1NC1CSC1 575561686 410103330 /nfs/dbraw/zinc/10/33/30/410103330.db2.gz SOLLBTCSSHZQQE-UHFFFAOYSA-N 0 0 185.227 1.143 10 0 ACAERN NC1N=NC(=S)N1C1CSC1 575561711 410103384 /nfs/dbraw/zinc/10/33/84/410103384.db2.gz UELZJMKNBVNEJQ-UHFFFAOYSA-N 0 0 188.281 0.437 10 0 ACAERN CS[C@H]1CC[C@H]1n1cnc(N)n1 575563657 410104169 /nfs/dbraw/zinc/10/41/69/410104169.db2.gz PWVHUSHGJNGCIL-RITPCOANSA-N 0 0 184.268 0.927 10 0 ACAERN Cn1ccc(NCC2(O)CCC2)n1 575564305 410104211 /nfs/dbraw/zinc/10/42/11/410104211.db2.gz FIUNNLYNVFYLEV-UHFFFAOYSA-N 0 0 181.239 0.747 10 0 ACAERN CS[C@@H]1CC[C@H]1n1cnc(N)n1 575563654 410104218 /nfs/dbraw/zinc/10/42/18/410104218.db2.gz PWVHUSHGJNGCIL-PHDIDXHHSA-N 0 0 184.268 0.927 10 0 ACAERN CS[C@@H]1CC[C@@H]1n1cnc(N)n1 575563649 410104224 /nfs/dbraw/zinc/10/42/24/410104224.db2.gz PWVHUSHGJNGCIL-NTSWFWBYSA-N 0 0 184.268 0.927 10 0 ACAERN CS[C@H]1CC[C@@H]1n1cnc(N)n1 575563658 410104524 /nfs/dbraw/zinc/10/45/24/410104524.db2.gz PWVHUSHGJNGCIL-WDSKDSINSA-N 0 0 184.268 0.927 10 0 ACAERN Cc1nnc(NC2CC(CO)C2)s1 575569219 410105759 /nfs/dbraw/zinc/10/57/59/410105759.db2.gz IBYCQOWQMHMHFS-UHFFFAOYSA-N 0 0 199.279 1.029 10 0 ACAERN Nc1ccn(C[C@@H]2CCCOC2)n1 575569470 410105820 /nfs/dbraw/zinc/10/58/20/410105820.db2.gz VOVBOTYNSNSAEP-QMMMGPOBSA-N 0 0 181.239 0.892 10 0 ACAERN C[C@@H](CF)Nc1nccnc1F 575569180 410106022 /nfs/dbraw/zinc/10/60/22/410106022.db2.gz HYNLOYMIJNUDLC-YFKPBYRVSA-N 0 0 173.166 1.386 10 0 ACAERN CC1(Nc2n[nH]c(N)n2)CC=CC1 575567205 410106046 /nfs/dbraw/zinc/10/60/46/410106046.db2.gz YQJZAQSCWIHEBU-UHFFFAOYSA-N 0 0 179.227 0.908 10 0 ACAERN C[C@H](CF)Nc1nc(N)ncc1F 575568823 410106072 /nfs/dbraw/zinc/10/60/72/410106072.db2.gz APTJWRYMUWKEQG-SCSAIBSYSA-N 0 0 188.181 0.390 10 0 ACAERN Nc1nc(=NCC2=CCCC2)s[nH]1 575566481 410106114 /nfs/dbraw/zinc/10/61/14/410106114.db2.gz SNAJWZWZRLLZGC-UHFFFAOYSA-N 0 0 196.279 1.064 10 0 ACAERN C[C@H](CF)Nc1ncnc(N)n1 575569583 410106135 /nfs/dbraw/zinc/10/61/35/410106135.db2.gz CQVCGLQOQQVBTE-SCSAIBSYSA-N 0 0 171.179 0.224 10 0 ACAERN C[C@H](CF)Nc1nccnc1F 575569153 410106159 /nfs/dbraw/zinc/10/61/59/410106159.db2.gz HYNLOYMIJNUDLC-RXMQYKEDSA-N 0 0 173.166 1.386 10 0 ACAERN C[C@@H](CF)Nc1nc(N)ncc1F 575568808 410106195 /nfs/dbraw/zinc/10/61/95/410106195.db2.gz APTJWRYMUWKEQG-BYPYZUCNSA-N 0 0 188.181 0.390 10 0 ACAERN C[C@@H](CF)Nc1ncnc(N)n1 575569581 410106268 /nfs/dbraw/zinc/10/62/68/410106268.db2.gz CQVCGLQOQQVBTE-BYPYZUCNSA-N 0 0 171.179 0.224 10 0 ACAERN C[C@@H](CF)Nc1nccnc1N 575572175 410107130 /nfs/dbraw/zinc/10/71/30/410107130.db2.gz MUFSEHLJAUREIT-YFKPBYRVSA-N 0 0 170.191 0.829 10 0 ACAERN C[C@@H]1C[C@@]1(C)Nc1nn(C)cc1N 575571334 410107205 /nfs/dbraw/zinc/10/72/05/410107205.db2.gz OHRKGOINPNQNHS-HZGVNTEJSA-N 0 0 180.255 1.213 10 0 ACAERN N#CNCc1ccc(N)nc1 575570452 410107284 /nfs/dbraw/zinc/10/72/84/410107284.db2.gz SLBHMAVYHPZCRE-UHFFFAOYSA-N 0 0 148.169 0.234 10 0 ACAERN CNc1nnc([C@]2(C)C[C@H]2C)n1C 575569628 410107350 /nfs/dbraw/zinc/10/73/50/410107350.db2.gz DEAKXZGNMHATNA-HZGVNTEJSA-N 0 0 180.255 1.154 10 0 ACAERN OCC1CC(Nc2nncs2)C1 575571412 410107389 /nfs/dbraw/zinc/10/73/89/410107389.db2.gz OQSVDTDZNOUSFO-UHFFFAOYSA-N 0 0 185.252 0.721 10 0 ACAERN Cn1ccnc1Cn1ccc(N)n1 575569738 410107365 /nfs/dbraw/zinc/10/73/65/410107365.db2.gz QUOCVOIMXHMWKQ-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN C[C@H]1C[C@]1(C)Nc1nn(C)cc1N 575571351 410107413 /nfs/dbraw/zinc/10/74/13/410107413.db2.gz OHRKGOINPNQNHS-RCOVLWMOSA-N 0 0 180.255 1.213 10 0 ACAERN Nc1n[nH]c(-c2ncccc2Cl)n1 575571900 410107432 /nfs/dbraw/zinc/10/74/32/410107432.db2.gz YIOJHXAVTHDKPM-UHFFFAOYSA-N 0 0 195.613 1.102 10 0 ACAERN OCCNc1nc2cnccc2s1 575570841 410107443 /nfs/dbraw/zinc/10/74/43/410107443.db2.gz MLRCBYAHRIAIHY-UHFFFAOYSA-N 0 0 195.247 1.096 10 0 ACAERN C[C@@H](CF)N1C(=S)N=NC1N 575570106 410107451 /nfs/dbraw/zinc/10/74/51/410107451.db2.gz KLSNIXYKTUFTOB-VKHMYHEASA-N 0 0 176.220 0.680 10 0 ACAERN C[C@@H]1C[C@]1(C)Nc1nn(C)cc1N 575571350 410107512 /nfs/dbraw/zinc/10/75/12/410107512.db2.gz OHRKGOINPNQNHS-MUWHJKNJSA-N 0 0 180.255 1.213 10 0 ACAERN Nc1nccnc1NC1CSC1 575580145 410110662 /nfs/dbraw/zinc/11/06/62/410110662.db2.gz PWYSPUXFZBFDIF-UHFFFAOYSA-N 0 0 182.252 0.586 10 0 ACAERN CNc1nnc(-c2ccns2)n1C 575576218 410111379 /nfs/dbraw/zinc/11/13/79/410111379.db2.gz JCRLXUJNXMERCQ-UHFFFAOYSA-N 0 0 195.251 0.980 10 0 ACAERN C[C@H](CF)Nc1ccnc(F)n1 575570994 410107684 /nfs/dbraw/zinc/10/76/84/410107684.db2.gz NZMPOAGZUKTORH-RXMQYKEDSA-N 0 0 173.166 1.386 10 0 ACAERN C[C@@H](CF)Nc1ccnc(F)n1 575571262 410107692 /nfs/dbraw/zinc/10/76/92/410107692.db2.gz NZMPOAGZUKTORH-YFKPBYRVSA-N 0 0 173.166 1.386 10 0 ACAERN C[C@@H](CF)Nc1nccc(N)n1 575570353 410107704 /nfs/dbraw/zinc/10/77/04/410107704.db2.gz FTZIVVLKLMUGIJ-YFKPBYRVSA-N 0 0 170.191 0.829 10 0 ACAERN C[C@@H]1CN(c2nc(N)ns2)[C@@H]1C 575583202 410113192 /nfs/dbraw/zinc/11/31/92/410113192.db2.gz JRIGEWROBIRNQF-RFZPGFLSSA-N 0 0 184.268 0.965 10 0 ACAERN C[C@H](CF)Nc1nccc(N)n1 575570349 410107754 /nfs/dbraw/zinc/10/77/54/410107754.db2.gz FTZIVVLKLMUGIJ-RXMQYKEDSA-N 0 0 170.191 0.829 10 0 ACAERN C[C@H]1CCN1c1nnc(N)o1 575587557 410114930 /nfs/dbraw/zinc/11/49/30/410114930.db2.gz JKQBEXIEBBGGKA-BYPYZUCNSA-N 0 0 154.173 0.250 10 0 ACAERN CCN[C@@H](C)c1nc(N)no1 575571228 410107768 /nfs/dbraw/zinc/10/77/68/410107768.db2.gz UKXTZKWCMGECDF-BYPYZUCNSA-N 0 0 156.189 0.322 10 0 ACAERN CO[C@H]1C[C@H](n2cnc(N)n2)C1 575576639 410110517 /nfs/dbraw/zinc/11/05/17/410110517.db2.gz LGLRMRFAIPKIDQ-OLQVQODUSA-N 0 0 168.200 0.210 10 0 ACAERN C[C@@H](CF)N=c1ccc(N)n[nH]1 575571715 410107854 /nfs/dbraw/zinc/10/78/54/410107854.db2.gz KUDMKSWCIIDWNK-YFKPBYRVSA-N 0 0 170.191 0.251 10 0 ACAERN CNc1nnc([C@@]2(C)C[C@@H]2C)n1C 575569660 410107887 /nfs/dbraw/zinc/10/78/87/410107887.db2.gz DEAKXZGNMHATNA-RCOVLWMOSA-N 0 0 180.255 1.154 10 0 ACAERN Cc1cn(CC(C)(C)O)nc1N 575571466 410107941 /nfs/dbraw/zinc/10/79/41/410107941.db2.gz VNVSNCAIUAFNNG-UHFFFAOYSA-N 0 0 169.228 0.545 10 0 ACAERN C[C@H]1C[C@@]1(C)Nc1nn(C)cc1N 575571349 410107962 /nfs/dbraw/zinc/10/79/62/410107962.db2.gz OHRKGOINPNQNHS-IMTBSYHQSA-N 0 0 180.255 1.213 10 0 ACAERN Cn1cnnc1Cc1cnc(N)s1 575569790 410107967 /nfs/dbraw/zinc/10/79/67/410107967.db2.gz QWQIAQLIJQOGDB-UHFFFAOYSA-N 0 0 195.251 0.445 10 0 ACAERN C[C@H](CF)Nc1nccnc1N 575572174 410107984 /nfs/dbraw/zinc/10/79/84/410107984.db2.gz MUFSEHLJAUREIT-RXMQYKEDSA-N 0 0 170.191 0.829 10 0 ACAERN C[C@H](CF)N1C(=S)N=NC1N 575570098 410107989 /nfs/dbraw/zinc/10/79/89/410107989.db2.gz KLSNIXYKTUFTOB-GSVOUGTGSA-N 0 0 176.220 0.680 10 0 ACAERN CCN[C@H](C)c1nc(N)no1 575571239 410108019 /nfs/dbraw/zinc/10/80/19/410108019.db2.gz UKXTZKWCMGECDF-SCSAIBSYSA-N 0 0 156.189 0.322 10 0 ACAERN CNc1nnc([C@]2(C)C[C@@H]2C)n1C 575569652 410108040 /nfs/dbraw/zinc/10/80/40/410108040.db2.gz DEAKXZGNMHATNA-IMTBSYHQSA-N 0 0 180.255 1.154 10 0 ACAERN C[C@H](CF)N=c1ccc(N)n[nH]1 575571714 410108055 /nfs/dbraw/zinc/10/80/55/410108055.db2.gz KUDMKSWCIIDWNK-RXMQYKEDSA-N 0 0 170.191 0.251 10 0 ACAERN CNc1nnc([C@@]2(C)C[C@H]2C)n1C 575569657 410108063 /nfs/dbraw/zinc/10/80/63/410108063.db2.gz DEAKXZGNMHATNA-MUWHJKNJSA-N 0 0 180.255 1.154 10 0 ACAERN C[C@@H](CF)Nc1ccnc(N)n1 575572297 410108795 /nfs/dbraw/zinc/10/87/95/410108795.db2.gz NWUVZMBVNQQHTM-YFKPBYRVSA-N 0 0 170.191 0.251 10 0 ACAERN C[C@H](CF)N=c1nc(N)[nH]s1 575572488 410108814 /nfs/dbraw/zinc/10/88/14/410108814.db2.gz ONGFETVROYTNJJ-GSVOUGTGSA-N 0 0 176.220 0.312 10 0 ACAERN Nc1n[nH]c([C@]23COC[C@H]2C3)c1F 575574567 410108824 /nfs/dbraw/zinc/10/88/24/410108824.db2.gz ZTFFRZWEPVAVBX-SPGJFGJESA-N 0 0 183.186 0.419 10 0 ACAERN Cc1n[nH]cc1-c1[nH]nc(N)c1F 575574257 410108775 /nfs/dbraw/zinc/10/87/75/410108775.db2.gz NRPUFAKPQUKLRG-UHFFFAOYSA-N 0 0 181.174 0.830 10 0 ACAERN C[C@@H](F)CCn1cnc(N)n1 575572926 410108787 /nfs/dbraw/zinc/10/87/87/410108787.db2.gz XLKPSIWYCLGRFW-RXMQYKEDSA-N 0 0 158.180 0.608 10 0 ACAERN C[C@H]1C[C@@]1(C)c1nc(N)n[nH]1 575573550 410108844 /nfs/dbraw/zinc/10/88/44/410108844.db2.gz WQCHISFBXAEUMQ-MHTLYPKNSA-N 0 0 152.201 0.684 10 0 ACAERN C[C@H]1C[C@@]1(C)c1nc(N)no1 575573706 410108935 /nfs/dbraw/zinc/10/89/35/410108935.db2.gz XUDVURLZWDKJGR-MHTLYPKNSA-N 0 0 153.185 0.949 10 0 ACAERN Nc1n[nH]c(-c2cncnc2)c1F 575574236 410108949 /nfs/dbraw/zinc/10/89/49/410108949.db2.gz NLNFQIALVFLPQC-UHFFFAOYSA-N 0 0 179.158 0.588 10 0 ACAERN C[C@H]1C[C@]1(C)c1nc(N)no1 575573705 410108965 /nfs/dbraw/zinc/10/89/65/410108965.db2.gz XUDVURLZWDKJGR-FFWSUHOLSA-N 0 0 153.185 0.949 10 0 ACAERN Cn1ccnc1-c1[nH]nc(N)c1F 575574526 410108983 /nfs/dbraw/zinc/10/89/83/410108983.db2.gz YBCXPCGKOKOYRA-UHFFFAOYSA-N 0 0 181.174 0.532 10 0 ACAERN C[C@@H]1C[C@]1(C)c1nnc(N)o1 575573832 410109007 /nfs/dbraw/zinc/10/90/07/410109007.db2.gz YSHZORNSYMYESM-FBCQKBJTSA-N 0 0 153.185 0.949 10 0 ACAERN C[C@@H](CF)Nc1ncc(F)c(N)n1 575573041 410109062 /nfs/dbraw/zinc/10/90/62/410109062.db2.gz SFRDKXHUQHCFAU-BYPYZUCNSA-N 0 0 188.181 0.968 10 0 ACAERN C[C@@]1(c2[nH]nc(N)c2F)C[C@@H]1F 575574293 410109106 /nfs/dbraw/zinc/10/91/06/410109106.db2.gz QAEOECLEYBXADH-CLTAVNFZSA-N 0 0 173.166 1.131 10 0 ACAERN C[C@@H]1C[C@]1(C)c1nc(N)n[nH]1 575573546 410109152 /nfs/dbraw/zinc/10/91/52/410109152.db2.gz WQCHISFBXAEUMQ-FBCQKBJTSA-N 0 0 152.201 0.684 10 0 ACAERN CO[C@H]1C[C@@H]1c1[nH]nc(N)c1F 575573776 410109234 /nfs/dbraw/zinc/10/92/34/410109234.db2.gz AKDYSSUODQUDKG-IMJSIDKUSA-N 0 0 171.175 0.633 10 0 ACAERN C[C@H]1C[C@]1(C)c1nnc(N)o1 575573833 410109260 /nfs/dbraw/zinc/10/92/60/410109260.db2.gz YSHZORNSYMYESM-FFWSUHOLSA-N 0 0 153.185 0.949 10 0 ACAERN Cc1cnc(N)nc1N[C@H](C)CF 575572815 410109283 /nfs/dbraw/zinc/10/92/83/410109283.db2.gz QNSSHUUZULXVQD-ZCFIWIBFSA-N 0 0 184.218 0.559 10 0 ACAERN COC1CC(c2[nH]nc(N)c2F)C1 575574458 410109309 /nfs/dbraw/zinc/10/93/09/410109309.db2.gz UKCGQFGIPZVUMI-UHFFFAOYSA-N 0 0 185.202 1.023 10 0 ACAERN Nc1n[nH]c(-c2ncccn2)c1F 575574284 410109316 /nfs/dbraw/zinc/10/93/16/410109316.db2.gz PMEAYQZKPSVKQE-UHFFFAOYSA-N 0 0 179.158 0.588 10 0 ACAERN C[C@@]1(c2[nH]nc(N)c2F)C[C@H]1F 575574296 410109330 /nfs/dbraw/zinc/10/93/30/410109330.db2.gz QAEOECLEYBXADH-WVBDSBKLSA-N 0 0 173.166 1.131 10 0 ACAERN C[C@H](CF)Nc1ccnc(N)n1 575572296 410109338 /nfs/dbraw/zinc/10/93/38/410109338.db2.gz NWUVZMBVNQQHTM-RXMQYKEDSA-N 0 0 170.191 0.251 10 0 ACAERN C[C@@H]1C[C@]1(C)c1nc(N)no1 575573703 410109353 /nfs/dbraw/zinc/10/93/53/410109353.db2.gz XUDVURLZWDKJGR-FBCQKBJTSA-N 0 0 153.185 0.949 10 0 ACAERN C[C@@H]1C[C@@]1(C)c1nnc(N)o1 575573831 410109422 /nfs/dbraw/zinc/10/94/22/410109422.db2.gz YSHZORNSYMYESM-CLZZGJSISA-N 0 0 153.185 0.949 10 0 ACAERN Nc1n[nH]c([C@H]2[C@@H]3COC[C@@H]32)c1F 575574506 410109431 /nfs/dbraw/zinc/10/94/31/410109431.db2.gz WRUSHNMNZRKLMU-SCDXWVJYSA-N 0 0 183.186 0.491 10 0 ACAERN Nc1n[nH]c([C@@H]2CCCOC2)c1F 575573797 410109485 /nfs/dbraw/zinc/10/94/85/410109485.db2.gz BJKMGCHFZDPIIK-RXMQYKEDSA-N 0 0 185.202 1.025 10 0 ACAERN CO[C@@H]1C[C@@H]1c1[nH]nc(N)c1F 575573777 410109497 /nfs/dbraw/zinc/10/94/97/410109497.db2.gz AKDYSSUODQUDKG-IUYQGCFVSA-N 0 0 171.175 0.633 10 0 ACAERN OCC1CC(Nc2cccnn2)C1 575572371 410109539 /nfs/dbraw/zinc/10/95/39/410109539.db2.gz UAXMWKORIKZAGD-UHFFFAOYSA-N 0 0 179.223 0.659 10 0 ACAERN Cc1cnc(N)nc1N[C@@H](C)CF 575572813 410109593 /nfs/dbraw/zinc/10/95/93/410109593.db2.gz QNSSHUUZULXVQD-LURJTMIESA-N 0 0 184.218 0.559 10 0 ACAERN C[C@H]1C[C@]1(C)c1nc(N)n[nH]1 575573548 410109695 /nfs/dbraw/zinc/10/96/95/410109695.db2.gz WQCHISFBXAEUMQ-FFWSUHOLSA-N 0 0 152.201 0.684 10 0 ACAERN Nc1n[nH]c(-c2ccnnc2)c1F 575574222 410109719 /nfs/dbraw/zinc/10/97/19/410109719.db2.gz MYLPFGXKIVMTBT-UHFFFAOYSA-N 0 0 179.158 0.588 10 0 ACAERN Cn1cc(-c2[nH]nc(N)c2F)cn1 575574061 410109724 /nfs/dbraw/zinc/10/97/24/410109724.db2.gz GAHQCXRRRWZLMT-UHFFFAOYSA-N 0 0 181.174 0.532 10 0 ACAERN C[C@H](F)CCn1cnc(N)n1 575572933 410109733 /nfs/dbraw/zinc/10/97/33/410109733.db2.gz XLKPSIWYCLGRFW-YFKPBYRVSA-N 0 0 158.180 0.608 10 0 ACAERN Nc1n[nH]c([C@H]2CCCOC2)c1F 575573798 410109737 /nfs/dbraw/zinc/10/97/37/410109737.db2.gz BJKMGCHFZDPIIK-YFKPBYRVSA-N 0 0 185.202 1.025 10 0 ACAERN C[C@H](CF)Nc1ncc(F)c(N)n1 575573046 410109772 /nfs/dbraw/zinc/10/97/72/410109772.db2.gz SFRDKXHUQHCFAU-SCSAIBSYSA-N 0 0 188.181 0.968 10 0 ACAERN C[C@H]1C[C@@]1(C)c1nnc(N)o1 575573834 410109786 /nfs/dbraw/zinc/10/97/86/410109786.db2.gz YSHZORNSYMYESM-MHTLYPKNSA-N 0 0 153.185 0.949 10 0 ACAERN CO[C@H]1C[C@H]1c1[nH]nc(N)c1F 575573775 410109798 /nfs/dbraw/zinc/10/97/98/410109798.db2.gz AKDYSSUODQUDKG-DMTCNVIQSA-N 0 0 171.175 0.633 10 0 ACAERN C[C@@H]1C[C@@]1(C)c1nc(N)n[nH]1 575573544 410109814 /nfs/dbraw/zinc/10/98/14/410109814.db2.gz WQCHISFBXAEUMQ-CLZZGJSISA-N 0 0 152.201 0.684 10 0 ACAERN C[C@@H](CF)N=c1nc(N)[nH]s1 575572489 410109823 /nfs/dbraw/zinc/10/98/23/410109823.db2.gz ONGFETVROYTNJJ-VKHMYHEASA-N 0 0 176.220 0.312 10 0 ACAERN C[C@@]1(c2[nH]nc(N)c2F)CCCO1 575574508 410109844 /nfs/dbraw/zinc/10/98/44/410109844.db2.gz WXLGEPCKBFOZQI-QMMMGPOBSA-N 0 0 185.202 1.157 10 0 ACAERN C[C@]1(c2[nH]nc(N)c2F)C[C@H]1F 575574294 410109848 /nfs/dbraw/zinc/10/98/48/410109848.db2.gz QAEOECLEYBXADH-NFNCENRGSA-N 0 0 173.166 1.131 10 0 ACAERN CO[C@@H]1C[C@H]1c1[nH]nc(N)c1F 575573778 410109858 /nfs/dbraw/zinc/10/98/58/410109858.db2.gz AKDYSSUODQUDKG-QWWZWVQMSA-N 0 0 171.175 0.633 10 0 ACAERN C[C@]1(c2[nH]nc(N)c2F)CCCO1 575574507 410109866 /nfs/dbraw/zinc/10/98/66/410109866.db2.gz WXLGEPCKBFOZQI-MRVPVSSYSA-N 0 0 185.202 1.157 10 0 ACAERN Cc1c[nH]nc1-c1[nH]nc(N)c1F 575574529 410109871 /nfs/dbraw/zinc/10/98/71/410109871.db2.gz YSONPESNBMLKIS-UHFFFAOYSA-N 0 0 181.174 0.830 10 0 ACAERN Nc1n[nH]c([C@@]23COC[C@@H]2C3)c1F 575574565 410109888 /nfs/dbraw/zinc/10/98/88/410109888.db2.gz ZTFFRZWEPVAVBX-NVNXEXLPSA-N 0 0 183.186 0.419 10 0 ACAERN C[C@]1(c2[nH]nc(N)c2F)C[C@@H]1F 575574295 410109895 /nfs/dbraw/zinc/10/98/95/410109895.db2.gz QAEOECLEYBXADH-NOWQDGDBSA-N 0 0 173.166 1.131 10 0 ACAERN CC(C)(c1nc(N)n[nH]1)C(F)F 575572477 410109900 /nfs/dbraw/zinc/10/99/00/410109900.db2.gz OLMIECXQTGFOLA-UHFFFAOYSA-N 0 0 176.170 0.930 10 0 ACAERN C[C@@H]1C[C@@]1(C)c1nc(N)no1 575573693 410109908 /nfs/dbraw/zinc/10/99/08/410109908.db2.gz XUDVURLZWDKJGR-CLZZGJSISA-N 0 0 153.185 0.949 10 0 ACAERN Cc1cnnc(N[C@@H](C)CF)c1 575579891 410110461 /nfs/dbraw/zinc/11/04/61/410110461.db2.gz NUJKZUWCFBFVNP-ZETCQYMHSA-N 0 0 169.203 1.555 10 0 ACAERN Nc1nnc(-c2ccsn2)o1 575577653 410110550 /nfs/dbraw/zinc/11/05/50/410110550.db2.gz QNAWURPFFWUYGP-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Cc1nccnc1N[C@H](C)CF 575579860 410110594 /nfs/dbraw/zinc/11/05/94/410110594.db2.gz NEWCOIXZNCXSIX-ZCFIWIBFSA-N 0 0 169.203 1.555 10 0 ACAERN Cn1nc(-c2ccns2)nc1N 575575496 410110636 /nfs/dbraw/zinc/11/06/36/410110636.db2.gz AIXJOLILAARVOQ-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Nc1cc(-c2ccsn2)[nH]n1 575576618 410110797 /nfs/dbraw/zinc/11/07/97/410110797.db2.gz LCWFWDWNODJJJV-UHFFFAOYSA-N 0 0 166.209 1.115 10 0 ACAERN Cc1c(N)n[nH]c1-c1cccnn1 575576028 410110918 /nfs/dbraw/zinc/11/09/18/410110918.db2.gz IOHVVYPEEMYMQX-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CC1(C)C[C@@]1(C)Nc1n[nH]c(N)n1 575577581 410110928 /nfs/dbraw/zinc/11/09/28/410110928.db2.gz DCYRFMODICKLIQ-MRVPVSSYSA-N 0 0 181.243 0.987 10 0 ACAERN COC1CC(c2cc(N)no2)C1 575577323 410110965 /nfs/dbraw/zinc/11/09/65/410110965.db2.gz PVQUFRWDEPRFLK-UHFFFAOYSA-N 0 0 168.196 1.149 10 0 ACAERN Cn1nc(-c2ccsn2)nc1N 575576172 410111026 /nfs/dbraw/zinc/11/10/26/410111026.db2.gz IVBXDOBFHKOMFC-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Nc1cc(-c2cccnn2)[nH]n1 575577642 410111143 /nfs/dbraw/zinc/11/11/43/410111143.db2.gz QJDRIKRESRQIQL-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN C[C@H](CF)Nc1nncs1 575576923 410111155 /nfs/dbraw/zinc/11/11/55/410111155.db2.gz ASZGZLGVLKWQMD-SCSAIBSYSA-N 0 0 161.205 1.308 10 0 ACAERN Cc1nccnc1N[C@@H](C)CF 575579859 410111168 /nfs/dbraw/zinc/11/11/68/410111168.db2.gz NEWCOIXZNCXSIX-LURJTMIESA-N 0 0 169.203 1.555 10 0 ACAERN Nc1noc(-c2ccsn2)n1 575577580 410111183 /nfs/dbraw/zinc/11/11/83/410111183.db2.gz PWPZQWJXIBHWAR-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN COC1CC(c2nnc(N)o2)C1 575576875 410111237 /nfs/dbraw/zinc/11/12/37/410111237.db2.gz VYSJNWYWRUQCJK-UHFFFAOYSA-N 0 0 169.184 0.544 10 0 ACAERN c1cc(Nc2nn[nH]n2)cs1 575579099 410111279 /nfs/dbraw/zinc/11/12/79/410111279.db2.gz FYJQLXKFLIOSJF-UHFFFAOYSA-N 0 0 167.197 1.005 10 0 ACAERN CC1(C)C[C@]1(C)Nc1n[nH]c(N)n1 575577585 410111296 /nfs/dbraw/zinc/11/12/96/410111296.db2.gz DCYRFMODICKLIQ-QMMMGPOBSA-N 0 0 181.243 0.987 10 0 ACAERN COC1CC(c2nnc(N)s2)C1 575577359 410111392 /nfs/dbraw/zinc/11/13/92/410111392.db2.gz WUPULESTRBWZBW-UHFFFAOYSA-N 0 0 185.252 1.013 10 0 ACAERN COC1CC(c2nc(N)no2)C1 575575345 410111414 /nfs/dbraw/zinc/11/14/14/410111414.db2.gz HQQFQCLYIGFOCQ-UHFFFAOYSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@@H](CF)Nc1nncs1 575576922 410111438 /nfs/dbraw/zinc/11/14/38/410111438.db2.gz ASZGZLGVLKWQMD-BYPYZUCNSA-N 0 0 161.205 1.308 10 0 ACAERN C[C@@H](CF)Nc1nn(C)cc1N 575577682 410111500 /nfs/dbraw/zinc/11/15/00/410111500.db2.gz DQOGXNUOYSFFMZ-YFKPBYRVSA-N 0 0 172.207 0.772 10 0 ACAERN Nc1cc(-c2ccns2)[nH]n1 575578009 410111542 /nfs/dbraw/zinc/11/15/42/410111542.db2.gz UFELJJWWEOQWAC-UHFFFAOYSA-N 0 0 166.209 1.115 10 0 ACAERN C[C@H](CF)Nc1nn(C)cc1N 575577671 410111572 /nfs/dbraw/zinc/11/15/72/410111572.db2.gz DQOGXNUOYSFFMZ-RXMQYKEDSA-N 0 0 172.207 0.772 10 0 ACAERN COC1CC(c2nc(N)ns2)C1 575579801 410111588 /nfs/dbraw/zinc/11/15/88/410111588.db2.gz ZZESLLLADQWYJM-UHFFFAOYSA-N 0 0 185.252 1.013 10 0 ACAERN Cc1cnnc(N[C@H](C)CF)c1 575579890 410111621 /nfs/dbraw/zinc/11/16/21/410111621.db2.gz NUJKZUWCFBFVNP-SSDOTTSWSA-N 0 0 169.203 1.555 10 0 ACAERN Cc1cnc(N)nc1NC1CSC1 575579556 410111631 /nfs/dbraw/zinc/11/16/31/410111631.db2.gz MVCXFACAUZFMCF-UHFFFAOYSA-N 0 0 196.279 0.316 10 0 ACAERN C[C@H]1CN(c2nc(N)ns2)[C@@H]1C 575583201 410112382 /nfs/dbraw/zinc/11/23/82/410112382.db2.gz JRIGEWROBIRNQF-CRCLSJGQSA-N 0 0 184.268 0.965 10 0 ACAERN C[C@H]1CCN1Cc1ccc(N)nn1 575584303 410112518 /nfs/dbraw/zinc/11/25/18/410112518.db2.gz PMUDVCVXDGWRAS-ZETCQYMHSA-N 0 0 178.239 0.653 10 0 ACAERN Cc1cc(NC2CSC2)nc(N)[nH+]1 575580666 410112596 /nfs/dbraw/zinc/11/25/96/410112596.db2.gz WIVHIYBQYBUAHW-UHFFFAOYSA-N 0 0 196.279 0.316 10 0 ACAERN C[C@H]1CN(c2n[nH]c(N)n2)[C@H]1C 575583055 410112711 /nfs/dbraw/zinc/11/27/11/410112711.db2.gz ISZJSXUDXYZMJG-WHFBIAKZSA-N 0 0 167.216 0.232 10 0 ACAERN C[C@H]1C[C@@]1(C)Nc1ncc[nH]c1=O 575580860 410112801 /nfs/dbraw/zinc/11/28/01/410112801.db2.gz YUNSEDNPGMULMN-IMTBSYHQSA-N 0 0 179.223 0.980 10 0 ACAERN C[C@H]1[C@H](C)CN1c1nc(N)ns1 575583203 410112853 /nfs/dbraw/zinc/11/28/53/410112853.db2.gz JRIGEWROBIRNQF-UHNVWZDZSA-N 0 0 184.268 0.965 10 0 ACAERN C[C@H]1CN(c2n[nH]c(N)n2)[C@@H]1C 575583052 410112903 /nfs/dbraw/zinc/11/29/03/410112903.db2.gz ISZJSXUDXYZMJG-CRCLSJGQSA-N 0 0 167.216 0.232 10 0 ACAERN C[C@H]1[C@H](C)CN1c1n[nH]c(N)n1 575583054 410112930 /nfs/dbraw/zinc/11/29/30/410112930.db2.gz ISZJSXUDXYZMJG-UHNVWZDZSA-N 0 0 167.216 0.232 10 0 ACAERN C[C@@H]1C[C@]1(C)c1nc(N)nc(=S)[nH]1 575582468 410112946 /nfs/dbraw/zinc/11/29/46/410112946.db2.gz FOQUVACROPFKBV-VHWMUFPASA-N 0 0 196.279 1.040 10 0 ACAERN C[C@@H]1CCN1Cc1ccc(N)nn1 575584302 410112991 /nfs/dbraw/zinc/11/29/91/410112991.db2.gz PMUDVCVXDGWRAS-SSDOTTSWSA-N 0 0 178.239 0.653 10 0 ACAERN C[C@H]1C[C@@]1(C)c1nc(N)nc(=S)[nH]1 575582466 410113020 /nfs/dbraw/zinc/11/30/20/410113020.db2.gz FOQUVACROPFKBV-RNHFCUEFSA-N 0 0 196.279 1.040 10 0 ACAERN Nc1nc([C@H]2CC23CC3)[nH]c(=S)n1 575583911 410113045 /nfs/dbraw/zinc/11/30/45/410113045.db2.gz NQFIXZRTFLPWPK-SCSAIBSYSA-N 0 0 194.263 1.010 10 0 ACAERN C[C@H]1C[C@]1(C)c1nc(N)nc(=S)[nH]1 575582464 410113065 /nfs/dbraw/zinc/11/30/65/410113065.db2.gz FOQUVACROPFKBV-NVNXEXLPSA-N 0 0 196.279 1.040 10 0 ACAERN C[C@@H]1CN(c2n[nH]c(N)n2)[C@@H]1C 575583053 410113143 /nfs/dbraw/zinc/11/31/43/410113143.db2.gz ISZJSXUDXYZMJG-RFZPGFLSSA-N 0 0 167.216 0.232 10 0 ACAERN C[C@@H]1C[C@]1(C)Nc1ncc[nH]c1=O 575580862 410113252 /nfs/dbraw/zinc/11/32/52/410113252.db2.gz YUNSEDNPGMULMN-MUWHJKNJSA-N 0 0 179.223 0.980 10 0 ACAERN C[C@@H]1C[C@@]1(C)Nc1ncc[nH]c1=O 575580859 410113503 /nfs/dbraw/zinc/11/35/03/410113503.db2.gz YUNSEDNPGMULMN-HZGVNTEJSA-N 0 0 179.223 0.980 10 0 ACAERN C[C@@H]1C[C@@]1(C)c1nc(N)nc(=S)[nH]1 575582467 410113520 /nfs/dbraw/zinc/11/35/20/410113520.db2.gz FOQUVACROPFKBV-SPGJFGJESA-N 0 0 196.279 1.040 10 0 ACAERN Nc1nc([C@@H]2CC23CC3)[nH]c(=S)n1 575583904 410113539 /nfs/dbraw/zinc/11/35/39/410113539.db2.gz NQFIXZRTFLPWPK-BYPYZUCNSA-N 0 0 194.263 1.010 10 0 ACAERN C[C@H]1CN(c2nc(N)ns2)[C@H]1C 575583204 410113626 /nfs/dbraw/zinc/11/36/26/410113626.db2.gz JRIGEWROBIRNQF-WHFBIAKZSA-N 0 0 184.268 0.965 10 0 ACAERN Nc1cc(-c2cccnn2)on1 575582704 410113837 /nfs/dbraw/zinc/11/38/37/410113837.db2.gz GEFJJIUDYAOCFP-UHFFFAOYSA-N 0 0 162.152 0.714 10 0 ACAERN C[C@H]1C[C@]1(C)Nc1ncc[nH]c1=O 575580863 410113865 /nfs/dbraw/zinc/11/38/65/410113865.db2.gz YUNSEDNPGMULMN-RCOVLWMOSA-N 0 0 179.223 0.980 10 0 ACAERN C[C@@H]1CN(c2nccc(N)n2)[C@@H]1C 575587070 410114765 /nfs/dbraw/zinc/11/47/65/410114765.db2.gz GAVXUTQMGYINFB-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CCN1c1nc(N)ncc1F 575587496 410114819 /nfs/dbraw/zinc/11/48/19/410114819.db2.gz ITLGTDLIQAOHNO-RXMQYKEDSA-N 0 0 182.202 0.797 10 0 ACAERN C[C@@H]1CCN1c1nnc(N)o1 575587558 410114841 /nfs/dbraw/zinc/11/48/41/410114841.db2.gz JKQBEXIEBBGGKA-SCSAIBSYSA-N 0 0 154.173 0.250 10 0 ACAERN C[C@H]1CN(c2ncnc(N)n2)[C@@H]1C 575586899 410114850 /nfs/dbraw/zinc/11/48/50/410114850.db2.gz DOGGFNQXWKZWNB-NTSWFWBYSA-N 0 0 179.227 0.298 10 0 ACAERN Nc1nnc(CN2CC[C@@H]3C[C@@H]32)s1 575587139 410114873 /nfs/dbraw/zinc/11/48/73/410114873.db2.gz GSFBHOOPFJQHSH-RITPCOANSA-N 0 0 196.279 0.715 10 0 ACAERN Nc1n[nH]c([C@@H]2CCOC2)c1F 575586798 410114893 /nfs/dbraw/zinc/11/48/93/410114893.db2.gz HWODSBMRWSQXFH-SCSAIBSYSA-N 0 0 171.175 0.635 10 0 ACAERN C[C@@H]1C[C@@]1(C)N1C(=S)N=NC1N 575585265 410114911 /nfs/dbraw/zinc/11/49/11/410114911.db2.gz DVBXTKTXTBMPBI-CLZZGJSISA-N 0 0 184.268 0.904 10 0 ACAERN CCc1[nH]nc(N)c1F 575586984 410114967 /nfs/dbraw/zinc/11/49/67/410114967.db2.gz JSPSWHDHHBHHET-UHFFFAOYSA-N 0 0 129.138 0.693 10 0 ACAERN C[C@H]1CCN1c1nc(N)ns1 575586165 410114982 /nfs/dbraw/zinc/11/49/82/410114982.db2.gz ZSRYTLLFCFKVKR-BYPYZUCNSA-N 0 0 170.241 0.719 10 0 ACAERN C[C@H]1CCN1c1nc(N)ncc1F 575587502 410115022 /nfs/dbraw/zinc/11/50/22/410115022.db2.gz ITLGTDLIQAOHNO-YFKPBYRVSA-N 0 0 182.202 0.797 10 0 ACAERN CCCc1[nH]nc(N)c1F 575586488 410115029 /nfs/dbraw/zinc/11/50/29/410115029.db2.gz CQPDGXKMHGDBKV-UHFFFAOYSA-N 0 0 143.165 1.084 10 0 ACAERN C[C@H]1[C@H](C)CN1c1nccc(N)n1 575587071 410115038 /nfs/dbraw/zinc/11/50/38/410115038.db2.gz GAVXUTQMGYINFB-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN CNc1ccc(CSC)nn1 575586478 410115053 /nfs/dbraw/zinc/11/50/53/410115053.db2.gz CIEACCITPBYUBT-UHFFFAOYSA-N 0 0 169.253 1.381 10 0 ACAERN Nc1ccc(S[C@H]2CCOC2)nn1 575586142 410115072 /nfs/dbraw/zinc/11/50/72/410115072.db2.gz UYMKXERJMINFGS-LURJTMIESA-N 0 0 197.263 0.940 10 0 ACAERN C[C@H]1C[C@]1(C)n1cnc(N)n1 575585507 410115089 /nfs/dbraw/zinc/11/50/89/410115089.db2.gz GCCRQCZWCRFFBS-FSPLSTOPSA-N 0 0 152.201 0.615 10 0 ACAERN C[C@H]1C[C@]1(C)N1C(=S)N=NC1N 575585268 410115094 /nfs/dbraw/zinc/11/50/94/410115094.db2.gz DVBXTKTXTBMPBI-FFWSUHOLSA-N 0 0 184.268 0.904 10 0 ACAERN Nc1nc(N2C[C@H]3CCC[C@@H]32)n[nH]1 575585047 410115100 /nfs/dbraw/zinc/11/51/00/410115100.db2.gz TVSFDBVRJZBBCR-RITPCOANSA-N 0 0 179.227 0.376 10 0 ACAERN Cc1cnc(N)nc1N1CC[C@H]1C 575587283 410115120 /nfs/dbraw/zinc/11/51/20/410115120.db2.gz IJZXIBBZSNVPKB-SSDOTTSWSA-N 0 0 178.239 0.966 10 0 ACAERN Nc1ccc(S[C@@H]2CCOC2)nn1 575586143 410115137 /nfs/dbraw/zinc/11/51/37/410115137.db2.gz UYMKXERJMINFGS-ZCFIWIBFSA-N 0 0 197.263 0.940 10 0 ACAERN Nc1nc(N2C[C@@H]3CCC[C@H]32)n[nH]1 575585045 410115146 /nfs/dbraw/zinc/11/51/46/410115146.db2.gz TVSFDBVRJZBBCR-NTSWFWBYSA-N 0 0 179.227 0.376 10 0 ACAERN COc1cc(-c2nnc(N)o2)on1 575586752 410115182 /nfs/dbraw/zinc/11/51/82/410115182.db2.gz HKFTVMQCOPLOET-UHFFFAOYSA-N 0 0 182.139 0.315 10 0 ACAERN C[C@@H]1CN(c2ncnc(N)n2)[C@@H]1C 575586900 410115187 /nfs/dbraw/zinc/11/51/87/410115187.db2.gz DOGGFNQXWKZWNB-PHDIDXHHSA-N 0 0 179.227 0.298 10 0 ACAERN C[C@H]1C[C@@]1(C)N1C(=S)N=NC1N 575585269 410115289 /nfs/dbraw/zinc/11/52/89/410115289.db2.gz DVBXTKTXTBMPBI-MHTLYPKNSA-N 0 0 184.268 0.904 10 0 ACAERN C[C@H]1CN(c2nccc(N)n2)[C@H]1C 575587067 410115328 /nfs/dbraw/zinc/11/53/28/410115328.db2.gz GAVXUTQMGYINFB-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN Nc1nnc(CN2CC[C@H]3C[C@H]32)s1 575587132 410115342 /nfs/dbraw/zinc/11/53/42/410115342.db2.gz GSFBHOOPFJQHSH-NTSWFWBYSA-N 0 0 196.279 0.715 10 0 ACAERN Cc1cnc(N)nc1N1CC[C@@H]1C 575587286 410115377 /nfs/dbraw/zinc/11/53/77/410115377.db2.gz IJZXIBBZSNVPKB-ZETCQYMHSA-N 0 0 178.239 0.966 10 0 ACAERN C[C@H]1CN(c2nccc(N)n2)[C@@H]1C 575587069 410115422 /nfs/dbraw/zinc/11/54/22/410115422.db2.gz GAVXUTQMGYINFB-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1C[C@@]1(C)Cn1cnc(N)n1 575586366 410115445 /nfs/dbraw/zinc/11/54/45/410115445.db2.gz YSKRVMOPSYPVGG-XPUUQOCRSA-N 0 0 166.228 0.906 10 0 ACAERN Nc1n[nH]c(C(F)(F)F)c1F 575586449 410115455 /nfs/dbraw/zinc/11/54/55/410115455.db2.gz BXALBTFEOHYKLN-UHFFFAOYSA-N 0 0 169.081 1.150 10 0 ACAERN Nc1nc(N2C[C@@H]3CCC[C@@H]32)n[nH]1 575585048 410115494 /nfs/dbraw/zinc/11/54/94/410115494.db2.gz TVSFDBVRJZBBCR-WDSKDSINSA-N 0 0 179.227 0.376 10 0 ACAERN C[C@H]1CCN1c1nccc(N)n1 575587166 410115514 /nfs/dbraw/zinc/11/55/14/410115514.db2.gz HBXHALBHLGTGKB-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN Nc1n[nH]cc1S[C@H]1CCOC1 575586106 410115531 /nfs/dbraw/zinc/11/55/31/410115531.db2.gz UEYGQWACNYYKSI-YFKPBYRVSA-N 0 0 185.252 0.873 10 0 ACAERN Nc1n[nH]cc1S[C@@H]1CCOC1 575586105 410115565 /nfs/dbraw/zinc/11/55/65/410115565.db2.gz UEYGQWACNYYKSI-RXMQYKEDSA-N 0 0 185.252 0.873 10 0 ACAERN C[C@@H]1C[C@@]1(C)n1cnc(N)n1 575585509 410115571 /nfs/dbraw/zinc/11/55/71/410115571.db2.gz GCCRQCZWCRFFBS-IYSWYEEDSA-N 0 0 152.201 0.615 10 0 ACAERN C[C@@H]1C[C@]1(C)Cn1cnc(N)n1 575586363 410115588 /nfs/dbraw/zinc/11/55/88/410115588.db2.gz YSKRVMOPSYPVGG-HTRCEHHLSA-N 0 0 166.228 0.906 10 0 ACAERN Nc1nsc(N2C[C@H]3CCC[C@H]32)n1 575585587 410115597 /nfs/dbraw/zinc/11/55/97/410115597.db2.gz WHIZNNVAFVIZOE-PHDIDXHHSA-N 0 0 196.279 1.109 10 0 ACAERN Nc1n[nH]c([C@H]2CCOC2)c1F 575586795 410115612 /nfs/dbraw/zinc/11/56/12/410115612.db2.gz HWODSBMRWSQXFH-BYPYZUCNSA-N 0 0 171.175 0.635 10 0 ACAERN CC1CN(Cc2ccc(N)nn2)C1 575584843 410115645 /nfs/dbraw/zinc/11/56/45/410115645.db2.gz RPXTVUZISIOVRF-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN C[C@@H]1C[C@@]1(C)Cn1cnc(N)n1 575586365 410115684 /nfs/dbraw/zinc/11/56/84/410115684.db2.gz YSKRVMOPSYPVGG-SVRRBLITSA-N 0 0 166.228 0.906 10 0 ACAERN C[C@@H]1C[C@]1(C)n1cnc(N)n1 575585510 410115712 /nfs/dbraw/zinc/11/57/12/410115712.db2.gz GCCRQCZWCRFFBS-VDTYLAMSSA-N 0 0 152.201 0.615 10 0 ACAERN C[C@H]1[C@H](C)CN1c1ncnc(N)n1 575586901 410115718 /nfs/dbraw/zinc/11/57/18/410115718.db2.gz DOGGFNQXWKZWNB-RITPCOANSA-N 0 0 179.227 0.298 10 0 ACAERN Nc1nc(N2C[C@H]3CCC[C@H]32)n[nH]1 575585046 410115724 /nfs/dbraw/zinc/11/57/24/410115724.db2.gz TVSFDBVRJZBBCR-PHDIDXHHSA-N 0 0 179.227 0.376 10 0 ACAERN CNc1nccc(N2CC[C@H]2C)n1 575587266 410115738 /nfs/dbraw/zinc/11/57/38/410115738.db2.gz IFOSMGONSMTWGE-SSDOTTSWSA-N 0 0 178.239 1.117 10 0 ACAERN C[C@H]1CN(c2ncnc(N)n2)[C@H]1C 575586902 410115759 /nfs/dbraw/zinc/11/57/59/410115759.db2.gz DOGGFNQXWKZWNB-WDSKDSINSA-N 0 0 179.227 0.298 10 0 ACAERN C[C@@H]1C[C@]1(C)N1C(=S)N=NC1N 575585266 410115789 /nfs/dbraw/zinc/11/57/89/410115789.db2.gz DVBXTKTXTBMPBI-FBCQKBJTSA-N 0 0 184.268 0.904 10 0 ACAERN C[C@H]1C[C@@]1(C)n1cnc(N)n1 575585497 410115797 /nfs/dbraw/zinc/11/57/97/410115797.db2.gz GCCRQCZWCRFFBS-CAHLUQPWSA-N 0 0 152.201 0.615 10 0 ACAERN Nc1nsc(N2C[C@@H]3CCC[C@H]32)n1 575585583 410115813 /nfs/dbraw/zinc/11/58/13/410115813.db2.gz WHIZNNVAFVIZOE-NTSWFWBYSA-N 0 0 196.279 1.109 10 0 ACAERN CNc1nccc(N2CC[C@@H]2C)n1 575587269 410115822 /nfs/dbraw/zinc/11/58/22/410115822.db2.gz IFOSMGONSMTWGE-ZETCQYMHSA-N 0 0 178.239 1.117 10 0 ACAERN Nc1nsc(N2C[C@H]3CCC[C@@H]32)n1 575585591 410115835 /nfs/dbraw/zinc/11/58/35/410115835.db2.gz WHIZNNVAFVIZOE-RITPCOANSA-N 0 0 196.279 1.109 10 0 ACAERN CNc1ccc(CN2CCC2)nn1 575584844 410115842 /nfs/dbraw/zinc/11/58/42/410115842.db2.gz RQFQFLBQNKLQJD-UHFFFAOYSA-N 0 0 178.239 0.724 10 0 ACAERN Nc1nsc(N2C[C@@H]3CCC[C@@H]32)n1 575585641 410115859 /nfs/dbraw/zinc/11/58/59/410115859.db2.gz WHIZNNVAFVIZOE-WDSKDSINSA-N 0 0 196.279 1.109 10 0 ACAERN C[C@H]1C[C@]1(C)Cn1cnc(N)n1 575586364 410115865 /nfs/dbraw/zinc/11/58/65/410115865.db2.gz YSKRVMOPSYPVGG-POYBYMJQSA-N 0 0 166.228 0.906 10 0 ACAERN C[C@@H]1CCN1c1nccc(N)n1 575587167 410115904 /nfs/dbraw/zinc/11/59/04/410115904.db2.gz HBXHALBHLGTGKB-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN Cc1c(N)noc1-c1cccnn1 575585800 410115923 /nfs/dbraw/zinc/11/59/23/410115923.db2.gz XLDGANREMIHDMA-UHFFFAOYSA-N 0 0 176.179 1.022 10 0 ACAERN C[C@@H]1CCN1c1nc(N)ns1 575586166 410115936 /nfs/dbraw/zinc/11/59/36/410115936.db2.gz ZSRYTLLFCFKVKR-SCSAIBSYSA-N 0 0 170.241 0.719 10 0 ACAERN C[C@@H]1C[C@@]1(C)CN=c1nc(N)[nH]s1 575589102 410117666 /nfs/dbraw/zinc/11/76/66/410117666.db2.gz GODBRMKGDZNEML-XRGYYRRGSA-N 0 0 198.295 1.000 10 0 ACAERN C[C@H]1CN(c2ccnc(N)n2)[C@H]1C 575590956 410116559 /nfs/dbraw/zinc/11/65/59/410116559.db2.gz UGUFVZJBBRHOOR-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CCN1c1nc(N)nc(Cl)n1 575591099 410116583 /nfs/dbraw/zinc/11/65/83/410116583.db2.gz VROVKLYIXLAWDX-BYPYZUCNSA-N 0 0 199.645 0.706 10 0 ACAERN C[C@H]1C[C@@]1(C)Nc1n[nH]c(N)n1 575588065 410116707 /nfs/dbraw/zinc/11/67/07/410116707.db2.gz CAPQXXMNEFAAKM-MHTLYPKNSA-N 0 0 167.216 0.597 10 0 ACAERN Nc1n[nH]c(CC2CC2)c1F 575590044 410116832 /nfs/dbraw/zinc/11/68/32/410116832.db2.gz YHKPKHJIIZNPLC-UHFFFAOYSA-N 0 0 155.176 1.084 10 0 ACAERN C[C@H]1[C@H](C)CN1c1nnc(N)o1 575589033 410116919 /nfs/dbraw/zinc/11/69/19/410116919.db2.gz NMRSPQTXIBDBTD-UHNVWZDZSA-N 0 0 168.200 0.496 10 0 ACAERN C[C@@H]1CCN1c1ccc(N)nn1 575588034 410116942 /nfs/dbraw/zinc/11/69/42/410116942.db2.gz KZWSCRRDRPETMJ-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN CC[C@@H](C)NC(=O)Nc1cc[nH]n1 575588368 410117012 /nfs/dbraw/zinc/11/70/12/410117012.db2.gz MTIZLTKBHNUIBJ-ZCFIWIBFSA-N 0 0 182.227 1.330 10 0 ACAERN C[C@H]1C[C@]1(C)Nc1nnc(CN)o1 575588928 410117020 /nfs/dbraw/zinc/11/70/20/410117020.db2.gz FHTWDYYOQREXPD-XNCJUZBTSA-N 0 0 182.227 0.739 10 0 ACAERN C[C@@H]1CCN1c1ccnc(N)n1 575590989 410117063 /nfs/dbraw/zinc/11/70/63/410117063.db2.gz UXAXMKCFDRVTMC-ZCFIWIBFSA-N 0 0 164.212 0.657 10 0 ACAERN C[C@@H]1CCN1c1cc(N)nc(N)n1 575589075 410117099 /nfs/dbraw/zinc/11/70/99/410117099.db2.gz OGNZWTXQSUTQRA-RXMQYKEDSA-N 0 0 179.227 0.240 10 0 ACAERN C[C@H]1CCN1c1ncc(F)c(N)n1 575588325 410117125 /nfs/dbraw/zinc/11/71/25/410117125.db2.gz MOZYCEDGSVAWED-YFKPBYRVSA-N 0 0 182.202 0.797 10 0 ACAERN C[C@H]1C[C@@]1(C)Nc1nnc(CN)o1 575588932 410117151 /nfs/dbraw/zinc/11/71/51/410117151.db2.gz FHTWDYYOQREXPD-YLWLKBPMSA-N 0 0 182.227 0.739 10 0 ACAERN C[C@@H]1C[C@]1(C)Nc1cnc(N)cn1 575588142 410117168 /nfs/dbraw/zinc/11/71/68/410117168.db2.gz DFHOICIAFYQQDM-MUWHJKNJSA-N 0 0 178.239 1.269 10 0 ACAERN C[C@@H]1C[C@]1(C)Nc1n[nH]c(N)n1 575588058 410117179 /nfs/dbraw/zinc/11/71/79/410117179.db2.gz CAPQXXMNEFAAKM-FBCQKBJTSA-N 0 0 167.216 0.597 10 0 ACAERN C[C@H]1[C@H](C)CN1c1ccnc(N)n1 575590965 410117188 /nfs/dbraw/zinc/11/71/88/410117188.db2.gz UGUFVZJBBRHOOR-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CN(c2nnc(N)o2)[C@@H]1C 575589032 410117248 /nfs/dbraw/zinc/11/72/48/410117248.db2.gz NMRSPQTXIBDBTD-RFZPGFLSSA-N 0 0 168.200 0.496 10 0 ACAERN C[C@H]1CCN1c1cc(N)nc(N)n1 575589078 410117262 /nfs/dbraw/zinc/11/72/62/410117262.db2.gz OGNZWTXQSUTQRA-YFKPBYRVSA-N 0 0 179.227 0.240 10 0 ACAERN Nc1nnc(N2CCC23CCC3)o1 575591261 410117300 /nfs/dbraw/zinc/11/73/00/410117300.db2.gz XDKKNJRSAXSQSQ-UHFFFAOYSA-N 0 0 180.211 0.785 10 0 ACAERN C[C@H]1C[C@]1(C)CN=c1nc(N)[nH]s1 575589103 410117285 /nfs/dbraw/zinc/11/72/85/410117285.db2.gz GODBRMKGDZNEML-YLWLKBPMSA-N 0 0 198.295 1.000 10 0 ACAERN C[C@H]1C[C@]1(C)Nc1cnc(N)cn1 575588143 410117292 /nfs/dbraw/zinc/11/72/92/410117292.db2.gz DFHOICIAFYQQDM-RCOVLWMOSA-N 0 0 178.239 1.269 10 0 ACAERN C[C@H]1CN(c2ccnc(N)n2)[C@@H]1C 575590960 410117316 /nfs/dbraw/zinc/11/73/16/410117316.db2.gz UGUFVZJBBRHOOR-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CCN1c1ccnc(N)n1 575590986 410117330 /nfs/dbraw/zinc/11/73/30/410117330.db2.gz UXAXMKCFDRVTMC-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN C[C@@H]1C[C@@]1(C)Nc1nnc(CN)o1 575588927 410117355 /nfs/dbraw/zinc/11/73/55/410117355.db2.gz FHTWDYYOQREXPD-SVGQVSJJSA-N 0 0 182.227 0.739 10 0 ACAERN CC[C@H](C)NC(=O)Nc1cc[nH]n1 575588367 410117380 /nfs/dbraw/zinc/11/73/80/410117380.db2.gz MTIZLTKBHNUIBJ-LURJTMIESA-N 0 0 182.227 1.330 10 0 ACAERN C[C@H]1CCN1C(=O)c1cc(N)n[nH]1 575590529 410117410 /nfs/dbraw/zinc/11/74/10/410117410.db2.gz SSJMIOWDBRKQSF-YFKPBYRVSA-N 0 0 180.211 0.226 10 0 ACAERN C[C@H]1C[C@@]1(C)CN=c1nc(N)[nH]s1 575589099 410117425 /nfs/dbraw/zinc/11/74/25/410117425.db2.gz GODBRMKGDZNEML-XNCJUZBTSA-N 0 0 198.295 1.000 10 0 ACAERN C[C@@H]1C[C@@]1(C)Nc1cnc(N)cn1 575588140 410117449 /nfs/dbraw/zinc/11/74/49/410117449.db2.gz DFHOICIAFYQQDM-HZGVNTEJSA-N 0 0 178.239 1.269 10 0 ACAERN C[C@H]1CN(c2nnc(N)o2)[C@@H]1C 575589027 410117457 /nfs/dbraw/zinc/11/74/57/410117457.db2.gz NMRSPQTXIBDBTD-CRCLSJGQSA-N 0 0 168.200 0.496 10 0 ACAERN C[C@@H]1C[C@]1(C)Nc1nnc(CN)o1 575588929 410117474 /nfs/dbraw/zinc/11/74/74/410117474.db2.gz FHTWDYYOQREXPD-XRGYYRRGSA-N 0 0 182.227 0.739 10 0 ACAERN C[C@@H]1CCN1c1nc(N)nc(Cl)n1 575591100 410117495 /nfs/dbraw/zinc/11/74/95/410117495.db2.gz VROVKLYIXLAWDX-SCSAIBSYSA-N 0 0 199.645 0.706 10 0 ACAERN C[C@H]1CCN1c1ccc(N)nn1 575588033 410117515 /nfs/dbraw/zinc/11/75/15/410117515.db2.gz KZWSCRRDRPETMJ-LURJTMIESA-N 0 0 164.212 0.657 10 0 ACAERN C[C@@H]1C[C@]1(C)CN=c1nc(N)[nH]s1 575589096 410117553 /nfs/dbraw/zinc/11/75/53/410117553.db2.gz GODBRMKGDZNEML-SVGQVSJJSA-N 0 0 198.295 1.000 10 0 ACAERN C[C@@H]1C[C@@]1(C)Nc1n[nH]c(N)n1 575588050 410117563 /nfs/dbraw/zinc/11/75/63/410117563.db2.gz CAPQXXMNEFAAKM-CLZZGJSISA-N 0 0 167.216 0.597 10 0 ACAERN C[C@@H]1CN(c2ccnc(N)n2)[C@@H]1C 575590961 410117591 /nfs/dbraw/zinc/11/75/91/410117591.db2.gz UGUFVZJBBRHOOR-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2nnc(N)o2)[C@H]1C 575589034 410117613 /nfs/dbraw/zinc/11/76/13/410117613.db2.gz NMRSPQTXIBDBTD-WHFBIAKZSA-N 0 0 168.200 0.496 10 0 ACAERN C[C@H]1C[C@]1(C)Nc1n[nH]c(N)n1 575588062 410117628 /nfs/dbraw/zinc/11/76/28/410117628.db2.gz CAPQXXMNEFAAKM-FFWSUHOLSA-N 0 0 167.216 0.597 10 0 ACAERN C[C@H]1C[C@@]1(C)Nc1cnc(N)cn1 575588141 410117660 /nfs/dbraw/zinc/11/76/60/410117660.db2.gz DFHOICIAFYQQDM-IMTBSYHQSA-N 0 0 178.239 1.269 10 0 ACAERN C[C@@H]1CCN1c1ncc(F)c(N)n1 575588324 410117695 /nfs/dbraw/zinc/11/76/95/410117695.db2.gz MOZYCEDGSVAWED-RXMQYKEDSA-N 0 0 182.202 0.797 10 0 ACAERN C[C@@H]1CCN1C(=O)c1cc(N)n[nH]1 575590527 410117704 /nfs/dbraw/zinc/11/77/04/410117704.db2.gz SSJMIOWDBRKQSF-RXMQYKEDSA-N 0 0 180.211 0.226 10 0 ACAERN C[C@H]1CN(c2ccc(N)nn2)[C@@H]1C 575591377 410118401 /nfs/dbraw/zinc/11/84/01/410118401.db2.gz XZQFYOKJEQWFOJ-NKWVEPMBSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1[C@H](C)CN1c1ccc(N)nn1 575591379 410118411 /nfs/dbraw/zinc/11/84/11/410118411.db2.gz XZQFYOKJEQWFOJ-RQJHMYQMSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@@H]1CN(c2ccc(N)nn2)[C@@H]1C 575591378 410118446 /nfs/dbraw/zinc/11/84/46/410118446.db2.gz XZQFYOKJEQWFOJ-RNFRBKRXSA-N 0 0 178.239 0.903 10 0 ACAERN C[C@H]1CN(c2ccc(N)nn2)[C@H]1C 575591376 410118457 /nfs/dbraw/zinc/11/84/57/410118457.db2.gz XZQFYOKJEQWFOJ-BQBZGAKWSA-N 0 0 178.239 0.903 10 0 ACAERN Nc1noc([C@H]2CC23CC3)n1 575594216 410119339 /nfs/dbraw/zinc/11/93/39/410119339.db2.gz DXANPMXWMDQBBA-SCSAIBSYSA-N 0 0 151.169 0.919 10 0 ACAERN C[C@H](Nc1nn[nH]n1)C1(C)CC1 575594252 410119346 /nfs/dbraw/zinc/11/93/46/410119346.db2.gz FRMDLLQPMNARFY-YFKPBYRVSA-N 0 0 167.216 0.800 10 0 ACAERN CNc1nnc([C@@H]2CC23CC3)n1C 575594023 410119353 /nfs/dbraw/zinc/11/93/53/410119353.db2.gz BDHLHWJODNTSCR-LURJTMIESA-N 0 0 178.239 1.124 10 0 ACAERN C1C[C@@H](Nc2nn[nH]n2)C2(C1)CC2 575594035 410119373 /nfs/dbraw/zinc/11/93/73/410119373.db2.gz BOSCAAYBVOIPJN-ZCFIWIBFSA-N 0 0 179.227 0.944 10 0 ACAERN CNc1nnc([C@H]2CC23CC3)n1C 575594024 410119383 /nfs/dbraw/zinc/11/93/83/410119383.db2.gz BDHLHWJODNTSCR-ZCFIWIBFSA-N 0 0 178.239 1.124 10 0 ACAERN C[C@@H](Nc1nn[nH]n1)C1(C)CC1 575594251 410119434 /nfs/dbraw/zinc/11/94/34/410119434.db2.gz FRMDLLQPMNARFY-RXMQYKEDSA-N 0 0 167.216 0.800 10 0 ACAERN Nc1noc([C@@H]2CC23CC3)n1 575594215 410119439 /nfs/dbraw/zinc/11/94/39/410119439.db2.gz DXANPMXWMDQBBA-BYPYZUCNSA-N 0 0 151.169 0.919 10 0 ACAERN C1C[C@H](Nc2nn[nH]n2)C2(C1)CC2 575594034 410119443 /nfs/dbraw/zinc/11/94/43/410119443.db2.gz BOSCAAYBVOIPJN-LURJTMIESA-N 0 0 179.227 0.944 10 0 ACAERN N#CNc1cc(Cl)ncn1 575595805 410120262 /nfs/dbraw/zinc/12/02/62/410120262.db2.gz KFDNEYOGRNZJDK-UHFFFAOYSA-N 0 0 154.560 1.023 10 0 ACAERN Nc1nc(N2CCC23CCC3)n[nH]1 575595544 410120275 /nfs/dbraw/zinc/12/02/75/410120275.db2.gz OQLUZPBFZWKGER-UHFFFAOYSA-N 0 0 179.227 0.520 10 0 ACAERN CNNc1cnc(Cl)cn1 575595978 410120291 /nfs/dbraw/zinc/12/02/91/410120291.db2.gz DJKCBUVGNVTPPS-UHFFFAOYSA-N 0 0 158.592 0.676 10 0 ACAERN COC(=O)[C@@H]1O[C@H]1CCCCO 584609480 410122192 /nfs/dbraw/zinc/12/21/92/410122192.db2.gz SUYYDMUQUVAZPN-NKWVEPMBSA-N 0 0 174.196 0.089 10 0 ACAERN COC(=O)[C@H]1O[C@@H]1CCCCO 584609482 410122249 /nfs/dbraw/zinc/12/22/49/410122249.db2.gz SUYYDMUQUVAZPN-RQJHMYQMSA-N 0 0 174.196 0.089 10 0 ACAERN COC(=O)[C@H]1O[C@H]1CCCCO 584609479 410122338 /nfs/dbraw/zinc/12/23/38/410122338.db2.gz SUYYDMUQUVAZPN-BQBZGAKWSA-N 0 0 174.196 0.089 10 0 ACAERN COC(=O)[C@@H]1O[C@@H]1CCCCO 584609481 410122367 /nfs/dbraw/zinc/12/23/67/410122367.db2.gz SUYYDMUQUVAZPN-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN C/C=C/n1cnc2c(N)nc(N)nc21 584610071 410122374 /nfs/dbraw/zinc/12/23/74/410122374.db2.gz OCQMMKXQJYEXGB-NSCUHMNNSA-N 0 0 190.210 0.481 10 0 ACAERN c1cnnc(OC[C@H]2CO2)c1 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410201533 /nfs/dbraw/zinc/20/15/33/410201533.db2.gz XMVVHJSMQJDOGI-UHFFFAOYSA-N 0 0 177.211 0.524 10 0 ACAERN Cc1nn(C)cc1-c1ncnn1C 649442507 410201714 /nfs/dbraw/zinc/20/17/14/410201714.db2.gz RSRQYCABMMJMRH-UHFFFAOYSA-N 0 0 177.211 0.524 10 0 ACAERN Cc1nn(C)cc1-c1nnc(C)n1C 649442443 410201811 /nfs/dbraw/zinc/20/18/11/410201811.db2.gz OLRKIZOYOBMVPY-UHFFFAOYSA-N 0 0 191.238 0.832 10 0 ACAERN Cc1nn(C)cc1-c1cnnn1C 649442393 410201821 /nfs/dbraw/zinc/20/18/21/410201821.db2.gz MMWSRABLKQASKN-UHFFFAOYSA-N 0 0 177.211 0.524 10 0 ACAERN Cc1nn(C)cc1-c1nnc[nH]1 649442177 410201986 /nfs/dbraw/zinc/20/19/86/410201986.db2.gz AZCHYEIYEVEQEG-UHFFFAOYSA-N 0 0 163.184 0.514 10 0 ACAERN CNC(=O)N1CCC(C2(O)CC2)CC1 649492301 410206286 /nfs/dbraw/zinc/20/62/86/410206286.db2.gz QRKOKJSITMPSLH-UHFFFAOYSA-N 0 0 198.266 0.563 10 0 ACAERN CCC[C@H](C)[C@@H](CO)NC(N)=O 649493509 410206510 /nfs/dbraw/zinc/20/65/10/410206510.db2.gz PBGGPJBBQLWEMM-NKWVEPMBSA-N 0 0 174.244 0.452 10 0 ACAERN CCC[C@H](C)[C@H](CO)NC(=O)NC 649493712 410206622 /nfs/dbraw/zinc/20/66/22/410206622.db2.gz YNIRZMHBJDRWLP-YUMQZZPRSA-N 0 0 188.271 0.713 10 0 ACAERN CCC[C@H](C)[C@@H](CO)NC(=O)NC 649493710 410206821 /nfs/dbraw/zinc/20/68/21/410206821.db2.gz YNIRZMHBJDRWLP-JGVFFNPUSA-N 0 0 188.271 0.713 10 0 ACAERN CCC[C@@H](C)[C@H](CO)NC(N)=O 649493511 410206874 /nfs/dbraw/zinc/20/68/74/410206874.db2.gz PBGGPJBBQLWEMM-RQJHMYQMSA-N 0 0 174.244 0.452 10 0 ACAERN CCC[C@@H](C)[C@H](CO)NC(=O)NC 649493711 410207204 /nfs/dbraw/zinc/20/72/04/410207204.db2.gz YNIRZMHBJDRWLP-SFYZADRCSA-N 0 0 188.271 0.713 10 0 ACAERN CCC[C@H](C)[C@H](CO)NC(N)=O 649493508 410207410 /nfs/dbraw/zinc/20/74/10/410207410.db2.gz PBGGPJBBQLWEMM-BQBZGAKWSA-N 0 0 174.244 0.452 10 0 ACAERN CCC[C@@H](C)[C@@H](CO)NC(=O)NC 649493709 410207871 /nfs/dbraw/zinc/20/78/71/410207871.db2.gz YNIRZMHBJDRWLP-HTQZYQBOSA-N 0 0 188.271 0.713 10 0 ACAERN CN(CCO)Cc1cc2n(n1)CCC2 649484688 410208200 /nfs/dbraw/zinc/20/82/00/410208200.db2.gz IVEVYKYULJQJBT-UHFFFAOYSA-N 0 0 195.266 0.253 10 0 ACAERN CCC1(CNc2cccnn2)COC1 649486747 410208498 /nfs/dbraw/zinc/20/84/98/410208498.db2.gz BVNDGUXYLOKKDA-UHFFFAOYSA-N 0 0 193.250 0.737 10 0 ACAERN CCC[C@@H](C)[C@@H](CO)NC(N)=O 649493510 410208583 /nfs/dbraw/zinc/20/85/83/410208583.db2.gz PBGGPJBBQLWEMM-RNFRBKRXSA-N 0 0 174.244 0.452 10 0 ACAERN CNc1nc(-c2cn(C)nn2)cs1 649479860 410208712 /nfs/dbraw/zinc/20/87/12/410208712.db2.gz NTZAVSGRQKGADD-UHFFFAOYSA-N 0 0 195.251 0.402 10 0 ACAERN CC(=O)[C@@](C)(O)C[N@@H+]1[C@@H](C)C[C@H]1C 649518412 410209874 /nfs/dbraw/zinc/20/98/74/410209874.db2.gz DPOAPTVWJUDWQP-XKSSXDPKSA-N 0 0 185.267 0.809 10 0 ACAERN NC(=O)NCCC1(CO)CCC1 649499467 410209933 /nfs/dbraw/zinc/20/99/33/410209933.db2.gz ZZGLQSWNDHKRIU-UHFFFAOYSA-N 0 0 172.228 0.207 10 0 ACAERN NC(=O)N[C@@H](C1CCOCC1)C1CC1 649495172 410210370 /nfs/dbraw/zinc/21/03/70/410210370.db2.gz IQGYPIVDACXBJI-SECBINFHSA-N 0 0 198.266 0.860 10 0 ACAERN NC(=O)N[C@H](C1CCOCC1)C1CC1 649495173 410210594 /nfs/dbraw/zinc/21/05/94/410210594.db2.gz IQGYPIVDACXBJI-VIFPVBQESA-N 0 0 198.266 0.860 10 0 ACAERN CC(=O)[C@](C)(O)C[N@@H+]1[C@@H](C)C[C@H]1C 649518409 410210995 /nfs/dbraw/zinc/21/09/95/410210995.db2.gz DPOAPTVWJUDWQP-KHQFGBGNSA-N 0 0 185.267 0.809 10 0 ACAERN CNC(=O)NCCC1(CO)CCC1 649499029 410212259 /nfs/dbraw/zinc/21/22/59/410212259.db2.gz FKANYFPZULNFSM-UHFFFAOYSA-N 0 0 186.255 0.468 10 0 ACAERN CCNC(=O)C[C@@H](C)n1ccnc1 649571874 410213764 /nfs/dbraw/zinc/21/37/64/410213764.db2.gz AWCABOIHKZMNCV-MRVPVSSYSA-N 0 0 181.239 0.970 10 0 ACAERN CCNC(=O)C[C@H](C)n1ccnc1 649571875 410214476 /nfs/dbraw/zinc/21/44/76/410214476.db2.gz AWCABOIHKZMNCV-QMMMGPOBSA-N 0 0 181.239 0.970 10 0 ACAERN CCCN1C(=O)c2nccnc2C1=O 649649198 410221209 /nfs/dbraw/zinc/22/12/09/410221209.db2.gz AUDRMVLFFAMGKJ-UHFFFAOYSA-N 0 0 191.190 0.483 10 0 ACAERN CC[C@H](NS(C)(=O)=O)C(F)F 649659324 410221228 /nfs/dbraw/zinc/22/12/28/410221228.db2.gz GOBFWIZSJBTHSU-BYPYZUCNSA-N 0 0 187.211 0.579 10 0 ACAERN CC[C@@H](NS(C)(=O)=O)C(F)F 649659328 410223189 /nfs/dbraw/zinc/22/31/89/410223189.db2.gz GOBFWIZSJBTHSU-SCSAIBSYSA-N 0 0 187.211 0.579 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N(CC)CC(N)=O 649693312 410226818 /nfs/dbraw/zinc/22/68/18/410226818.db2.gz JZKILVALNLFECX-HTQZYQBOSA-N 0 0 198.266 0.366 10 0 ACAERN C[C@@H]1CN(CC(N)=O)C2(CCC2)CO1 649826007 410239879 /nfs/dbraw/zinc/23/98/79/410239879.db2.gz LZYVIKJRJJQMMM-MRVPVSSYSA-N 0 0 198.266 0.115 10 0 ACAERN C[C@H]1CN(CC(N)=O)C2(CCC2)CO1 649826008 410240630 /nfs/dbraw/zinc/24/06/30/410240630.db2.gz LZYVIKJRJJQMMM-QMMMGPOBSA-N 0 0 198.266 0.115 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@H]21 649883419 410242621 /nfs/dbraw/zinc/24/26/21/410242621.db2.gz GSFABEKAOJPQNC-VFCFLDTKSA-N 0 0 195.262 0.794 10 0 ACAERN CCN1CCOC[C@H]1c1ccnn1C 649881694 410243402 /nfs/dbraw/zinc/24/34/02/410243402.db2.gz CFIRDWDKXRQPGC-JTQLQIEISA-N 0 0 195.266 0.813 10 0 ACAERN CCN1CCOC[C@@H]1c1ccnn1C 649881695 410243493 /nfs/dbraw/zinc/24/34/93/410243493.db2.gz CFIRDWDKXRQPGC-SNVBAGLBSA-N 0 0 195.266 0.813 10 0 ACAERN C[C@H](CCO)N(C)Cc1cc[nH]n1 649870822 410244200 /nfs/dbraw/zinc/24/42/00/410244200.db2.gz KNDVUDNKRIQMJX-MRVPVSSYSA-N 0 0 183.255 0.612 10 0 ACAERN C[C@@H](CCO)N(C)Cc1cc[nH]n1 649870823 410244871 /nfs/dbraw/zinc/24/48/71/410244871.db2.gz KNDVUDNKRIQMJX-QMMMGPOBSA-N 0 0 183.255 0.612 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N[C@@H]1C[C@H]1CO 649922507 410247456 /nfs/dbraw/zinc/24/74/56/410247456.db2.gz SWNLDIDOFFOGRF-BZNPZCIMSA-N 0 0 183.251 0.530 10 0 ACAERN C[C@@H](CF)NC(=O)[C@@H]1OCC[C@@H]1C 650140836 410255520 /nfs/dbraw/zinc/25/55/20/410255520.db2.gz GBSKTGPJVNVJIL-BIIVOSGPSA-N 0 0 189.230 0.886 10 0 ACAERN C[C@@H]1[C@@H](O)CC[N@@H+]1CCOCC1CC1 650081219 410257059 /nfs/dbraw/zinc/25/70/59/410257059.db2.gz CFRLIPOOJGDCER-KOLCDFICSA-N 0 0 199.294 0.868 10 0 ACAERN CC[C@@H](O)CC(=O)N[C@@H]1C[C@H]1C 650130910 410257240 /nfs/dbraw/zinc/25/72/40/410257240.db2.gz FZRAKEZVMKGAIZ-BWZBUEFSSA-N 0 0 171.240 0.672 10 0 ACAERN CC(=O)Nc1ncn(C(C)C)n1 650274894 410258785 /nfs/dbraw/zinc/25/87/85/410258785.db2.gz WORPZVYXHCLWSC-UHFFFAOYSA-N 0 0 168.200 0.817 10 0 ACAERN Cc1nn(CCC(C)(C)O)c(=O)n1C 650348290 410267163 /nfs/dbraw/zinc/26/71/63/410267163.db2.gz HOVYPWRNRRHXDX-UHFFFAOYSA-N 0 0 199.254 0.051 10 0 ACAERN COCC(=O)Nc1ncn(C(C)C)n1 650278312 410261064 /nfs/dbraw/zinc/26/10/64/410261064.db2.gz CSBDWAODQUOYEE-UHFFFAOYSA-N 0 0 198.226 0.444 10 0 ACAERN CC(C)(O)CCOCCc1cn[nH]n1 650322523 410263500 /nfs/dbraw/zinc/26/35/00/410263500.db2.gz ZWRDVBHMTHJVRV-UHFFFAOYSA-N 0 0 199.254 0.525 10 0 ACAERN CCNC(=O)Cn1cc(C2CC2)cn1 650342139 410264366 /nfs/dbraw/zinc/26/43/66/410264366.db2.gz ASQNOQGJGDUYKC-UHFFFAOYSA-N 0 0 193.250 0.897 10 0 ACAERN CCOCCCn1nc(C)n(C)c1=O 650347768 410265993 /nfs/dbraw/zinc/26/59/93/410265993.db2.gz OMIVFNCDBUQFOI-UHFFFAOYSA-N 0 0 199.254 0.317 10 0 ACAERN Cc1nn(CCC(C)C)c(=O)n1C 650348543 410266038 /nfs/dbraw/zinc/26/60/38/410266038.db2.gz TWSHXPKXHDQYSP-UHFFFAOYSA-N 0 0 183.255 0.936 10 0 ACAERN Cc1nn(CCCCF)c(=O)n1C 650348144 410266060 /nfs/dbraw/zinc/26/60/60/410266060.db2.gz AIIASXNIHSCNQI-UHFFFAOYSA-N 0 0 187.218 0.640 10 0 ACAERN COCCOCc1n[nH]cc1C 650345654 410266126 /nfs/dbraw/zinc/26/61/26/410266126.db2.gz SNFCLAFMZYVFLK-UHFFFAOYSA-N 0 0 170.212 0.881 10 0 ACAERN Cc1c[nH]nc1COCCCO 650346136 410266136 /nfs/dbraw/zinc/26/61/36/410266136.db2.gz RIBOTKTUWJLXSD-UHFFFAOYSA-N 0 0 170.212 0.617 10 0 ACAERN CC[C@@H](C)Cn1nc(C)n(C)c1=O 650348663 410266302 /nfs/dbraw/zinc/26/63/02/410266302.db2.gz ZKSJSHMKRHCITK-SSDOTTSWSA-N 0 0 183.255 0.936 10 0 ACAERN Cc1nn(CCC2CC2)c(=O)n1C 650348267 410267080 /nfs/dbraw/zinc/26/70/80/410267080.db2.gz GQPFADLKXQTTDV-UHFFFAOYSA-N 0 0 181.239 0.690 10 0 ACAERN Cc1nn(CCOC(C)C)c(=O)n1C 650348155 410267090 /nfs/dbraw/zinc/26/70/90/410267090.db2.gz ARYSTXKYEILVMG-UHFFFAOYSA-N 0 0 199.254 0.315 10 0 ACAERN CC[C@H](C)Cn1nc(C)n(C)c1=O 650348664 410267172 /nfs/dbraw/zinc/26/71/72/410267172.db2.gz ZKSJSHMKRHCITK-ZETCQYMHSA-N 0 0 183.255 0.936 10 0 ACAERN CC[C@@H](Cn1nc(C)n(C)c1=O)OC 650349324 410267358 /nfs/dbraw/zinc/26/73/58/410267358.db2.gz ZNGRFZJVOFXLEF-QMMMGPOBSA-N 0 0 199.254 0.315 10 0 ACAERN CN(C)C(=O)Cn1cc(C2CC2)cn1 650345134 410267513 /nfs/dbraw/zinc/26/75/13/410267513.db2.gz QXKNOVJJDGUGFD-UHFFFAOYSA-N 0 0 193.250 0.849 10 0 ACAERN CC[C@H](Cn1nc(C)n(C)c1=O)OC 650349323 410267610 /nfs/dbraw/zinc/26/76/10/410267610.db2.gz ZNGRFZJVOFXLEF-MRVPVSSYSA-N 0 0 199.254 0.315 10 0 ACAERN Cc1c[nH]nc1COCCO 650346106 410267759 /nfs/dbraw/zinc/26/77/59/410267759.db2.gz PXCVTXNVQWOJQQ-UHFFFAOYSA-N 0 0 156.185 0.227 10 0 ACAERN CCCCn1nc(C)n(C)c1=O 650348203 410267797 /nfs/dbraw/zinc/26/77/97/410267797.db2.gz CSXWYVNFKHRBSA-UHFFFAOYSA-N 0 0 169.228 0.690 10 0 ACAERN CCNC(=O)COCc1n[nH]cc1C 650346414 410267832 /nfs/dbraw/zinc/26/78/32/410267832.db2.gz GUDNLPSERGLITF-UHFFFAOYSA-N 0 0 197.238 0.371 10 0 ACAERN COCCCCn1nc(C)n(C)c1=O 650348197 410267843 /nfs/dbraw/zinc/26/78/43/410267843.db2.gz CKDOXCJRSTVDOD-UHFFFAOYSA-N 0 0 199.254 0.317 10 0 ACAERN CNC(=O)Nc1cc(COC)ccn1 650504336 410269316 /nfs/dbraw/zinc/26/93/16/410269316.db2.gz JAULPQIXLQBUAB-UHFFFAOYSA-N 0 0 195.222 0.979 10 0 ACAERN COCc1ccnc(NC(N)=O)c1 650504795 410269835 /nfs/dbraw/zinc/26/98/35/410269835.db2.gz DKQHTWQSLOHNHE-UHFFFAOYSA-N 0 0 181.195 0.719 10 0 ACAERN CC[C@@H](CO)N(C)C(=O)[C@@H]1C[C@H]1C 650514195 410271873 /nfs/dbraw/zinc/27/18/73/410271873.db2.gz INAXLVTUVNJBPS-HRDYMLBCSA-N 0 0 185.267 0.872 10 0 ACAERN CC[C@@H](CO)N(C)C(=O)[C@H]1C[C@@H]1C 650514194 410272699 /nfs/dbraw/zinc/27/26/99/410272699.db2.gz INAXLVTUVNJBPS-CIUDSAMLSA-N 0 0 185.267 0.872 10 0 ACAERN CN1CCN(C(=O)C2=CCC2)CC1=O 650610848 410273067 /nfs/dbraw/zinc/27/30/67/410273067.db2.gz LCRTUVHUBQFHNY-UHFFFAOYSA-N 0 0 194.234 0.007 10 0 ACAERN CC[C@@H](O)CC(=O)NCC(C)(F)F 650681181 410276000 /nfs/dbraw/zinc/27/60/00/410276000.db2.gz WBUUYNFJDXHRJU-ZCFIWIBFSA-N 0 0 195.209 0.919 10 0 ACAERN CC[C@H](O)CC(=O)NCC(C)(F)F 650681180 410276609 /nfs/dbraw/zinc/27/66/09/410276609.db2.gz 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/nfs/dbraw/zinc/11/37/88/573113788.db2.gz FFHJQUSIFCONBS-BQBZGAKWSA-N 0 0 157.213 0.548 10 0 ACAERN CCO/C=C(/C)C(N)=O 104643904 573113803 /nfs/dbraw/zinc/11/38/03/573113803.db2.gz QPLWHGUVWSUCSM-PLNGDYQASA-N 0 0 129.159 0.412 10 0 ACAERN CCOc1ccc(N)c(N)c1CO 238286154 573113814 /nfs/dbraw/zinc/11/38/14/573113814.db2.gz RPJKCZYRVIUSDJ-UHFFFAOYSA-N 0 0 182.223 0.742 10 0 ACAERN C[C@@H]1C[C@H]1C(N)=S 88359114 573113839 /nfs/dbraw/zinc/11/38/39/573113839.db2.gz GXXZWCVMSQNCGP-QWWZWVQMSA-N 0 0 115.201 0.929 10 0 ACAERN CN(C)c1cncc(CO)n1 85695262 573113843 /nfs/dbraw/zinc/11/38/43/573113843.db2.gz KDLBPAWGNCQUNF-UHFFFAOYSA-N 0 0 153.185 0.035 10 0 ACAERN C[C@H](O)Cc1noc([C@H]2CCCO2)n1 257943904 573113844 /nfs/dbraw/zinc/11/38/44/573113844.db2.gz IDVOWEYZAACHAD-NKWVEPMBSA-N 0 0 198.222 0.844 10 0 ACAERN COC(=O)N[C@@H](CO)CC1CCC1 308261953 573113894 /nfs/dbraw/zinc/11/38/94/573113894.db2.gz NBLHXFGCORLWMQ-MRVPVSSYSA-N 0 0 187.239 0.894 10 0 ACAERN OC(O)Cc1cc(F)c(F)nc1F 114721982 573113904 /nfs/dbraw/zinc/11/39/04/573113904.db2.gz JYPIXKVJCVWZEL-UHFFFAOYSA-N 0 0 193.124 0.352 10 0 ACAERN CCSC[C@H](O)C[NH+](C)C 238285723 573113913 /nfs/dbraw/zinc/11/39/13/573113913.db2.gz YCMSPSYVRKHNGD-SSDOTTSWSA-N 0 0 163.286 0.662 10 0 ACAERN CN1CCO[C@H](C(=O)C(C)(C)C)C1 85792574 573151142 /nfs/dbraw/zinc/15/11/42/573151142.db2.gz WFYQRPKIVIXBEM-QMMMGPOBSA-N 0 0 185.267 0.932 10 0 ACAERN Nc1ccn2c(CO)cnc2c1 258551209 573151151 /nfs/dbraw/zinc/15/11/51/573151151.db2.gz OJESFFWNTUYISK-UHFFFAOYSA-N 0 0 163.180 0.409 10 0 ACAERN CC(=O)[C@@H](N)c1ccncc1N 104666727 573151154 /nfs/dbraw/zinc/15/11/54/573151154.db2.gz HHMPTXOSFKJOSH-MRVPVSSYSA-N 0 0 165.196 0.253 10 0 ACAERN Cc1nc(CN(C)C)[nH]c(=O)c1C 85792216 573151164 /nfs/dbraw/zinc/15/11/64/573151164.db2.gz FUXUVYXPTFEJJN-UHFFFAOYSA-N 0 0 181.239 0.448 10 0 ACAERN C=COC[C@@H](O)COCC 238292266 573151167 /nfs/dbraw/zinc/15/11/67/573151167.db2.gz ACAFHXVKIYSIDE-SSDOTTSWSA-N 0 0 146.186 0.544 10 0 ACAERN CCO[C@H](O)[C@H]1OCC(C)(C)C1=O 238291691 573151172 /nfs/dbraw/zinc/15/11/72/573151172.db2.gz RRXXKYBGBWAQPL-XPUUQOCRSA-N 0 0 188.223 0.335 10 0 ACAERN CCS[C@H]1C=CN(C)C=C1C(N)=O 238291540 573151192 /nfs/dbraw/zinc/15/11/92/573151192.db2.gz HZZCXZFSISCPHM-QMMMGPOBSA-N 0 0 198.291 0.936 10 0 ACAERN CC(=O)[C@H](N)c1cc[nH]c(=O)c1 104668780 573151206 /nfs/dbraw/zinc/15/12/06/573151206.db2.gz JWTHCBHHLBNCOP-QMMMGPOBSA-N 0 0 166.180 0.376 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cccc(F)n1 104668544 573151219 /nfs/dbraw/zinc/15/12/19/573151219.db2.gz FPWRFFMTUHSOQB-YFKPBYRVSA-N 0 0 184.170 0.695 10 0 ACAERN CCOC(=O)/C=C1/CCCC(=O)N1 238292725 573151226 /nfs/dbraw/zinc/15/12/26/573151226.db2.gz NTKYNEIEFQEYOF-SREVYHEPSA-N 0 0 183.207 0.734 10 0 ACAERN CCO[C@H](O)/C=C/C(C)(C)O 238291719 573151231 /nfs/dbraw/zinc/15/12/31/573151231.db2.gz VDAXPYRNMSBIHR-XPPMVYLVSA-N 0 0 160.213 0.668 10 0 ACAERN CC[C@](C)(O)c1sc(N)nc1O 238291296 573151245 /nfs/dbraw/zinc/15/12/45/573151245.db2.gz VYSAPTSCILDECW-FBCQKBJTSA-N 0 0 188.252 0.104 10 0 ACAERN CCOCC(=O)N[C@H]1C[C@H]1OCC 308288518 573151248 /nfs/dbraw/zinc/15/12/48/573151248.db2.gz BYLAJIAQRMKJLS-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN CC(=O)[C@@H](N)c1cc(C)ccn1 104667837 573151249 /nfs/dbraw/zinc/15/12/49/573151249.db2.gz KJNOTQBSTGIKBD-SECBINFHSA-N 0 0 164.208 0.979 10 0 ACAERN C[C@]1(c2cncc(F)c2)CNC(=O)C1 235726085 573166628 /nfs/dbraw/zinc/16/66/28/573166628.db2.gz ATQSXOGUJRLEBZ-SNVBAGLBSA-N 0 0 194.209 0.998 10 0 ACAERN CC(C)N1CC[C@H](CO)OC1=O 259351036 573166644 /nfs/dbraw/zinc/16/66/44/573166644.db2.gz OMTUOBUBBPRHTF-SSDOTTSWSA-N 0 0 173.212 0.598 10 0 ACAERN CC[C@H](C)[C@@H](NCC(F)F)C(N)=O 308290116 573166661 /nfs/dbraw/zinc/16/66/61/573166661.db2.gz GOWSYUUKHPGJHU-CAHLUQPWSA-N 0 0 194.225 0.741 10 0 ACAERN C[C@@H](O)c1cccn1CC(N)=O 85833213 573166708 /nfs/dbraw/zinc/16/67/08/573166708.db2.gz WJQNGKCWVHFMCK-ZCFIWIBFSA-N 0 0 168.196 0.027 10 0 ACAERN CCOC(=O)[C@@H](C)Nn1cccc1 85830342 573166711 /nfs/dbraw/zinc/16/67/11/573166711.db2.gz ZQBBQUHKAIXPBW-MRVPVSSYSA-N 0 0 182.223 0.983 10 0 ACAERN CC[C@H]1C(=O)CC[C@@H]2C(=O)NC(=O)[C@@H]21 238296858 573166713 /nfs/dbraw/zinc/16/67/13/573166713.db2.gz CKNWYOLWLMGHAV-VMHSAVOQSA-N 0 0 195.218 0.264 10 0 ACAERN C[C@H](O)c1cccn1C[C@@H](C)O 85833516 573166719 /nfs/dbraw/zinc/16/67/19/573166719.db2.gz CPHTXKJBUHFEGR-SFYZADRCSA-N 0 0 169.224 0.922 10 0 ACAERN C[C@H]([NH3+])c1cnc(N)c(C(=O)[O-])c1 104673185 573166722 /nfs/dbraw/zinc/16/67/22/573166722.db2.gz XWQHVBABVKMHCV-BYPYZUCNSA-N 0 0 181.195 0.382 10 0 ACAERN C[C@H](O)CCNc1cncc(N)n1 82707879 573166723 /nfs/dbraw/zinc/16/67/23/573166723.db2.gz WCVOUHVKGYVAFG-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN NOCC(=O)c1cccc(F)c1 258482461 573166734 /nfs/dbraw/zinc/16/67/34/573166734.db2.gz JICRHAINPOGKIU-UHFFFAOYSA-N 0 0 169.155 0.899 10 0 ACAERN C[C@H](O)Cn1ccc([C@@H](C)O)c1 85834269 573166744 /nfs/dbraw/zinc/16/67/44/573166744.db2.gz AXRNVWCKNQVCPH-JGVFFNPUSA-N 0 0 169.224 0.922 10 0 ACAERN CONCCCC(=O)OC 82717552 573166746 /nfs/dbraw/zinc/16/67/46/573166746.db2.gz AAYAQURRTMEIDF-UHFFFAOYSA-N 0 0 147.174 0.091 10 0 ACAERN CNC(=O)[C@@H](C)Nn1c(C)ccc1C 85831128 573166758 /nfs/dbraw/zinc/16/67/58/573166758.db2.gz ZOZMKNWQUGFELD-SECBINFHSA-N 0 0 195.266 0.783 10 0 ACAERN CC[C@@](C)(O)C(=O)C[C@H](C)O 238297902 573166772 /nfs/dbraw/zinc/16/67/72/573166772.db2.gz ZZUGBQNMBGUQLU-POYBYMJQSA-N 0 0 160.213 0.487 10 0 ACAERN CC(C)NS(=O)(=O)C(F)F 82720513 573166787 /nfs/dbraw/zinc/16/67/87/573166787.db2.gz MPVUQXFBBAEYER-UHFFFAOYSA-N 0 0 173.184 0.537 10 0 ACAERN OCCCOCCNc1cnccn1 308512984 573166788 /nfs/dbraw/zinc/16/67/88/573166788.db2.gz LGLZKIHYPAQTQD-UHFFFAOYSA-N 0 0 197.238 0.288 10 0 ACAERN CC[C@@H]1[C@@H]2CON1CCC2=O 238296739 573166806 /nfs/dbraw/zinc/16/68/06/573166806.db2.gz MEGUDKKGUKVDJE-NKWVEPMBSA-N 0 0 155.197 0.601 10 0 ACAERN O=C(Nn1cccc1)[C@@H]1CSCN1 85831629 573166809 /nfs/dbraw/zinc/16/68/09/573166809.db2.gz AVVIIJKWHYTZOY-ZETCQYMHSA-N 0 0 197.263 0.221 10 0 ACAERN CN1Cc2nc(N)ncc2[C@@H]1C1CC1 238296554 573166814 /nfs/dbraw/zinc/16/68/14/573166814.db2.gz FWJOBPBJHZITIF-VIFPVBQESA-N 0 0 190.250 0.955 10 0 ACAERN [NH3+][C@@H]1CCC[C@]12C[C@@H]2C(=O)[O-] 258567270 573166872 /nfs/dbraw/zinc/16/68/72/573166872.db2.gz RFMCXGHYNJNCDC-ATRFCDNQSA-N 0 0 155.197 0.589 10 0 ACAERN C[C@H](O)c1ccn(C[C@@H](C)O)c1 85834275 573166878 /nfs/dbraw/zinc/16/68/78/573166878.db2.gz AXRNVWCKNQVCPH-SFYZADRCSA-N 0 0 169.224 0.922 10 0 ACAERN O[C@H]1CC2CCC1(O)CC2 115236752 573166881 /nfs/dbraw/zinc/16/68/81/573166881.db2.gz NTKHGLJHACZPLM-WTIBDHCWSA-N 0 0 142.198 0.672 10 0 ACAERN CNC(=O)[C@@H](C)Nn1cccc1 85830518 573166886 /nfs/dbraw/zinc/16/68/86/573166886.db2.gz HBCJEDXOWQDIGR-SSDOTTSWSA-N 0 0 167.212 0.166 10 0 ACAERN CN(C)C(=O)C(NC=O)=C1CCCC1 238297256 573166904 /nfs/dbraw/zinc/16/69/04/573166904.db2.gz FQPKGYWTZRZWPX-UHFFFAOYSA-N 0 0 196.250 0.649 10 0 ACAERN C[N@@H+](/C=C/C(=O)[O-])CC1CC(O)C1 125785671 573166920 /nfs/dbraw/zinc/16/69/20/573166920.db2.gz AEGMGXRIFJGFNQ-NSCUHMNNSA-N 0 0 185.223 0.287 10 0 ACAERN Cc1ccc(C)n1NCCO 85831206 573168148 /nfs/dbraw/zinc/16/81/48/573168148.db2.gz HRPYQKQYXAOXLO-UHFFFAOYSA-N 0 0 154.213 0.641 10 0 ACAERN Cn1cncc1CNCc1cocn1 308511865 573168157 /nfs/dbraw/zinc/16/81/57/573168157.db2.gz KEEKAFSODXZHQN-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN CC[C@@H]1C(=O)CN(C(C)C)C1=O 238298579 573168169 /nfs/dbraw/zinc/16/81/69/573168169.db2.gz JLVQPJCUBIFQER-SSDOTTSWSA-N 0 0 169.224 0.832 10 0 ACAERN N[C@]1(C(=O)[O-])C[C@H]([NH3+])c2ccccc21 104675470 573168189 /nfs/dbraw/zinc/16/81/89/573168189.db2.gz ZPXGXJGCGLMKLD-WCBMZHEXSA-N 0 0 192.218 0.329 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(=O)[nH]c1C 104672686 573168203 /nfs/dbraw/zinc/16/82/03/573168203.db2.gz XGCUSRNIZHEREJ-SECBINFHSA-N 0 0 180.207 0.684 10 0 ACAERN CC[C@@H]1COC[C@@]1(C(=O)[O-])[NH+](C)C 687951169 573168207 /nfs/dbraw/zinc/16/82/07/573168207.db2.gz FNFUKUUXQHPOMO-VXNVDRBHSA-N 0 0 187.239 0.428 10 0 ACAERN CC(=O)[C@H](N)c1ccco1 104672692 573168212 /nfs/dbraw/zinc/16/82/12/573168212.db2.gz IQAOAYDLMHTSHD-ZETCQYMHSA-N 0 0 139.154 0.868 10 0 ACAERN C[C@H](O)c1ccn(Cc2ncon2)c1 85834032 573168216 /nfs/dbraw/zinc/16/82/16/573168216.db2.gz BJZAHLSLVODJSK-ZETCQYMHSA-N 0 0 193.206 0.973 10 0 ACAERN CCOC(C)(C)CC(=O)NC 238303154 573168221 /nfs/dbraw/zinc/16/82/21/573168221.db2.gz YOILAJAQMGQTSU-UHFFFAOYSA-N 0 0 159.229 0.938 10 0 ACAERN CC[C@H]1COC[C@@]1(C(=O)[O-])[NH+](C)C 687951167 573168233 /nfs/dbraw/zinc/16/82/33/573168233.db2.gz FNFUKUUXQHPOMO-IONNQARKSA-N 0 0 187.239 0.428 10 0 ACAERN CCO[C@@H]1C[C@@H]1C(=O)N1CCC(=O)C1 689928212 573168235 /nfs/dbraw/zinc/16/82/35/573168235.db2.gz YFLYVZRVYINNND-DTWKUNHWSA-N 0 0 197.234 0.213 10 0 ACAERN CNC(=O)[C@H](C)Nn1c(C)ccc1C 85831126 573168239 /nfs/dbraw/zinc/16/82/39/573168239.db2.gz ZOZMKNWQUGFELD-VIFPVBQESA-N 0 0 195.266 0.783 10 0 ACAERN CCCNC(=O)NC1(CCO)CC1 308289505 573168255 /nfs/dbraw/zinc/16/82/55/573168255.db2.gz DVUDLSGAYHSXJV-UHFFFAOYSA-N 0 0 186.255 0.611 10 0 ACAERN CC(C)=CCOCCO 115173641 573168263 /nfs/dbraw/zinc/16/82/63/573168263.db2.gz XBVCDTSQEQPMQL-UHFFFAOYSA-N 0 0 130.187 0.962 10 0 ACAERN CCOC(C)(C)C(=O)C=O 238303043 573168264 /nfs/dbraw/zinc/16/82/64/573168264.db2.gz BDFQPYIUXACYIL-UHFFFAOYSA-N 0 0 144.170 0.570 10 0 ACAERN CC(=O)c1cc(OCCO)ccc1N 128992518 573168272 /nfs/dbraw/zinc/16/82/72/573168272.db2.gz GAEJUFUCPRTOFI-UHFFFAOYSA-N 0 0 195.218 0.843 10 0 ACAERN CCO[C@H]1C[C@@H]1C(=O)N1CCC(=O)C1 689928224 573168289 /nfs/dbraw/zinc/16/82/89/573168289.db2.gz YFLYVZRVYINNND-IUCAKERBSA-N 0 0 197.234 0.213 10 0 ACAERN CCOC(C)(C)[C@@H](O)C(C)=O 238303446 573168301 /nfs/dbraw/zinc/16/83/01/573168301.db2.gz SSDSYGJXFMSKCU-ZETCQYMHSA-N 0 0 160.213 0.751 10 0 ACAERN Nc1cc(-c2ccco2)nnc1N 259349618 573168308 /nfs/dbraw/zinc/16/83/08/573168308.db2.gz GHBZUNGEEXOGLR-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN O=C1NN[C@@H](c2ccccc2)CO1 212402381 573168321 /nfs/dbraw/zinc/16/83/21/573168321.db2.gz QAGJKMIPZUAJKL-MRVPVSSYSA-N 0 0 178.191 0.972 10 0 ACAERN Nc1cnc2c(c1)nc1n2CCC1 115218556 573168326 /nfs/dbraw/zinc/16/83/26/573168326.db2.gz XWDVDMJOMDMNGE-UHFFFAOYSA-N 0 0 174.207 0.960 10 0 ACAERN CNC(=O)Cn1ccc([C@@H](C)O)c1 85834010 573168327 /nfs/dbraw/zinc/16/83/27/573168327.db2.gz LVGIDBMPSCVTEA-SSDOTTSWSA-N 0 0 182.223 0.287 10 0 ACAERN CO[C@H](C)C(=O)N(C)CCC(C)=O 308290300 573168331 /nfs/dbraw/zinc/16/83/31/573168331.db2.gz DKFJYVHZDSVYRT-MRVPVSSYSA-N 0 0 187.239 0.459 10 0 ACAERN [NH3+][C@H](Cc1ccc(F)cn1)C(=O)[O-] 104673705 573168332 /nfs/dbraw/zinc/16/83/32/573168332.db2.gz YZUVKRZLMIRVEE-SSDOTTSWSA-N 0 0 184.170 0.175 10 0 ACAERN Nc1nc(N[C@@H]2CC23CC3)n[nH]1 715585417 573183520 /nfs/dbraw/zinc/18/35/20/573183520.db2.gz RUFSINUOZLTBGE-SCSAIBSYSA-N 0 0 165.200 0.351 10 0 ACAERN C[C@H](CO)CCCS(C)(=O)=O 82764758 573183534 /nfs/dbraw/zinc/18/35/34/573183534.db2.gz KJKOWVKBSGEBAH-ZETCQYMHSA-N 0 0 180.269 0.440 10 0 ACAERN Cc1ncc(N)c(-c2ncc[nH]2)n1 74308728 573183543 /nfs/dbraw/zinc/18/35/43/573183543.db2.gz PAGDBBKGRZHXLK-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CCCC[S@](=O)/C=C\C(=O)NC 225753017 573183584 /nfs/dbraw/zinc/18/35/84/573183584.db2.gz XUUSDIXZGSTFEE-HWPRWLFBSA-N 0 0 189.280 0.795 10 0 ACAERN CC[C@H](C)[C@@H](CO)NC(=O)NOC 308295768 573183597 /nfs/dbraw/zinc/18/35/97/573183597.db2.gz JVHMEYGOWJFRFM-NKWVEPMBSA-N 0 0 190.243 0.254 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](O)C1 689882575 573183609 /nfs/dbraw/zinc/18/36/09/573183609.db2.gz GSWNBSKZNUICBU-IWSPIJDZSA-N 0 0 199.250 0.005 10 0 ACAERN OCc1ccccc1[C@H]1COCCN1 104683365 573183640 /nfs/dbraw/zinc/18/36/40/573183640.db2.gz JWCRDZRKKAOOFT-LLVKDONJSA-N 0 0 193.246 0.840 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccc(N)cc1 104682835 573183650 /nfs/dbraw/zinc/18/36/50/573183650.db2.gz BGMCMBCURILTSS-JTQLQIEISA-N 0 0 194.234 0.917 10 0 ACAERN Nc1ncc([C@@H]2CC[NH2+]2)cc1C(=O)[O-] 104682722 573183660 /nfs/dbraw/zinc/18/36/60/573183660.db2.gz WIEOWQNGSKGCEA-ZETCQYMHSA-N 0 0 193.206 0.396 10 0 ACAERN [NH3+]Cc1ncc(C(=O)[O-])cc1F 257961463 573183677 /nfs/dbraw/zinc/18/36/77/573183677.db2.gz GVUODMAVFMTARL-UHFFFAOYSA-N 0 0 170.143 0.378 10 0 ACAERN CSCCCn1cc(C=O)nn1 132023937 573183690 /nfs/dbraw/zinc/18/36/90/573183690.db2.gz RXHFJWJAJWLWDC-UHFFFAOYSA-N 0 0 185.252 0.844 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cccc(N)c1 104682831 573183739 /nfs/dbraw/zinc/18/37/39/573183739.db2.gz KVAYHMARAPFKQA-JTQLQIEISA-N 0 0 194.234 0.917 10 0 ACAERN CC[C@@H](CO)C(=O)OCCCOC 308296345 573183740 /nfs/dbraw/zinc/18/37/40/573183740.db2.gz KDCJRICSYIGIEY-QMMMGPOBSA-N 0 0 190.239 0.585 10 0 ACAERN NOC[C@H](CO)c1ccc(O)cc1 257960753 573183766 /nfs/dbraw/zinc/18/37/66/573183766.db2.gz XHMPIIVITGWXOA-QMMMGPOBSA-N 0 0 183.207 0.358 10 0 ACAERN C[C@@H](CO)Cc1ccnn1C 82764518 573183824 /nfs/dbraw/zinc/18/38/24/573183824.db2.gz FZZFFYPMKPQMMY-SSDOTTSWSA-N 0 0 154.213 0.591 10 0 ACAERN OCCN1CCc2ccccc2N1 257961446 573183841 /nfs/dbraw/zinc/18/38/41/573183841.db2.gz GUWSBWDDDWYVQJ-UHFFFAOYSA-N 0 0 178.235 0.864 10 0 ACAERN CC[NH2+]Cc1cnsc1C(=O)[O-] 257961861 573183921 /nfs/dbraw/zinc/18/39/21/573183921.db2.gz UNKFQMNJNDHQJH-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)OCC(C)=O 308295154 573183927 /nfs/dbraw/zinc/18/39/27/573183927.db2.gz JQSOQOZHFXUHDS-HTRCEHHLSA-N 0 0 188.223 0.526 10 0 ACAERN O=C([O-])C[C@@H](F)C1CC[NH2+]CC1 257962299 573183944 /nfs/dbraw/zinc/18/39/44/573183944.db2.gz XPIUFNDQHBXFEQ-SSDOTTSWSA-N 0 0 175.203 0.799 10 0 ACAERN C[C@@H](CO)Cc1cnccn1 82764787 573183951 /nfs/dbraw/zinc/18/39/51/573183951.db2.gz KECPTUZUZSXESI-SSDOTTSWSA-N 0 0 152.197 0.648 10 0 ACAERN OCc1ccnc([C@H]2COCCN2)c1 104684924 573183960 /nfs/dbraw/zinc/18/39/60/573183960.db2.gz RLDWMYYIZIUMNO-SNVBAGLBSA-N 0 0 194.234 0.235 10 0 ACAERN C/C=C\C(=O)NCC[C@@H](C)O 212517058 573183997 /nfs/dbraw/zinc/18/39/97/573183997.db2.gz NSOIRWIFRKDZTQ-KFOINNEUSA-N 0 0 157.213 0.450 10 0 ACAERN N[C@@H]1Cn2ncc(Cl)c2C1=O 74310223 573184029 /nfs/dbraw/zinc/18/40/29/573184029.db2.gz YQMNRUSNHYHPRM-SCSAIBSYSA-N 0 0 171.587 0.060 10 0 ACAERN CC[C@@H](C)C(=O)OCCCC(N)=O 308294695 573184036 /nfs/dbraw/zinc/18/40/36/573184036.db2.gz JLORKHKKGVXKTJ-SSDOTTSWSA-N 0 0 187.239 0.841 10 0 ACAERN CC[C@@H](O)OC(C)=O 115310826 573184061 /nfs/dbraw/zinc/18/40/61/573184061.db2.gz VEGXEWGKYMMJKP-YFKPBYRVSA-N 0 0 118.132 0.278 10 0 ACAERN C[C@@H](O)CN1C(=O)CC(C)(C)N1C 257961107 573184106 /nfs/dbraw/zinc/18/41/06/573184106.db2.gz XKNIIFJGZJLARY-SSDOTTSWSA-N 0 0 186.255 0.225 10 0 ACAERN CC[C@@H]1C=CC(=O)O[C@@H]1O 238299863 573184112 /nfs/dbraw/zinc/18/41/12/573184112.db2.gz KQDAOCRORVOMCY-VDTYLAMSSA-N 0 0 142.154 0.444 10 0 ACAERN [NH3+][C@H](c1ccncc1)[C@@H]1C[C@@H]1C(=O)[O-] 259356540 573184129 /nfs/dbraw/zinc/18/41/29/573184129.db2.gz MDADOPYDVXLKNO-HRDYMLBCSA-N 0 0 192.218 0.802 10 0 ACAERN COC[C@@H](C)N(C)C(=O)C1COC1 308295818 573184138 /nfs/dbraw/zinc/18/41/38/573184138.db2.gz ICAJGHHCELBFJI-SSDOTTSWSA-N 0 0 187.239 0.126 10 0 ACAERN CC(F)(F)CN[C@H]1CCC(=O)NC1 642865239 573184181 /nfs/dbraw/zinc/18/41/81/573184181.db2.gz UNLYOHFIRRXDPB-LURJTMIESA-N 0 0 192.209 0.510 10 0 ACAERN OCc1cn2cncc2s1 142101190 573184199 /nfs/dbraw/zinc/18/41/99/573184199.db2.gz XPEBFUABUNMQRB-UHFFFAOYSA-N 0 0 154.194 0.888 10 0 ACAERN CC(C)OCCN1CCO[C@H]2C[C@H]21 308296003 573184234 /nfs/dbraw/zinc/18/42/34/573184234.db2.gz VQLITDVYXLYASF-ZJUUUORDSA-N 0 0 185.267 0.885 10 0 ACAERN OCC1=CCC1 115334154 573184242 /nfs/dbraw/zinc/18/42/42/573184242.db2.gz QKWQJULHSYOWGC-UHFFFAOYSA-N 0 0 84.118 0.699 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)N1CCC[C@H](O)C1 689882589 573184261 /nfs/dbraw/zinc/18/42/61/573184261.db2.gz GSWNBSKZNUICBU-YIZRAAEISA-N 0 0 199.250 0.005 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)OCC(C)=O 308295173 573184269 /nfs/dbraw/zinc/18/42/69/573184269.db2.gz JQSOQOZHFXUHDS-SVRRBLITSA-N 0 0 188.223 0.526 10 0 ACAERN OCc1ccccc1[C@@H]1COCCN1 104683363 573184273 /nfs/dbraw/zinc/18/42/73/573184273.db2.gz JWCRDZRKKAOOFT-NSHDSACASA-N 0 0 193.246 0.840 10 0 ACAERN C[C@H]([NH3+])c1nc(-c2ccnn2C)c[nH]1 235510787 573184280 /nfs/dbraw/zinc/18/42/80/573184280.db2.gz YNFVDPPFSUGVKA-LURJTMIESA-N 0 0 191.238 0.830 10 0 ACAERN CC(=O)CN1C(=O)CC(C)(C)N1C 257962270 573184285 /nfs/dbraw/zinc/18/42/85/573184285.db2.gz XOWQVUJYYBSPST-UHFFFAOYSA-N 0 0 184.239 0.433 10 0 ACAERN Cc1cccc(C[C@@H]([NH3+])C(=O)[O-])c1N 104684506 573184298 /nfs/dbraw/zinc/18/42/98/573184298.db2.gz BPPGNZLEHCAQOT-MRVPVSSYSA-N 0 0 194.234 0.532 10 0 ACAERN COC(=O)[C@@H]1SC=C[C@@H]1O 142170579 573184347 /nfs/dbraw/zinc/18/43/47/573184347.db2.gz WNWOJBBKHPIDFP-CRCLSJGQSA-N 0 0 160.194 0.149 10 0 ACAERN COC[C@H](C)N(C)C(=O)C1COC1 308295823 573184356 /nfs/dbraw/zinc/18/43/56/573184356.db2.gz ICAJGHHCELBFJI-ZETCQYMHSA-N 0 0 187.239 0.126 10 0 ACAERN O=Cc1noc([C@H]2CCCOC2)n1 257960897 573184358 /nfs/dbraw/zinc/18/43/58/573184358.db2.gz JIMXXWZJPSROTF-LURJTMIESA-N 0 0 182.179 0.776 10 0 ACAERN N[C@H](c1cc[n+]([O-])cc1)C(F)(F)F 104683201 573184359 /nfs/dbraw/zinc/18/43/59/573184359.db2.gz YGMPFYUMFOQETN-ZCFIWIBFSA-N 0 0 192.140 0.882 10 0 ACAERN NNCc1ccc2ncoc2c1 259356648 573184364 /nfs/dbraw/zinc/18/43/64/573184364.db2.gz MDZRBZYVRADRNO-UHFFFAOYSA-N 0 0 163.180 0.791 10 0 ACAERN Nc1cc2c(cc1C(=O)[O-])[C@@H]([NH3+])CC2 104683840 573184378 /nfs/dbraw/zinc/18/43/78/573184378.db2.gz HDGIHZMRXUJGGX-QMMMGPOBSA-N 0 0 192.218 0.913 10 0 ACAERN C/C=C/CCNC(N)=O 115328477 573184383 /nfs/dbraw/zinc/18/43/83/573184383.db2.gz YVIAHQFOEBTEOU-NSCUHMNNSA-N 0 0 128.175 0.621 10 0 ACAERN Cc1cccc([C@@](C)([NH3+])C(=O)[O-])c1N 104684504 573184413 /nfs/dbraw/zinc/18/44/13/573184413.db2.gz RKCZKSSWMMQOAO-SNVBAGLBSA-N 0 0 194.234 0.836 10 0 ACAERN CCON(C)C(=O)CCC(C)(C)O 308294768 573184415 /nfs/dbraw/zinc/18/44/15/573184415.db2.gz HKEKIVFLINOBRP-UHFFFAOYSA-N 0 0 189.255 0.947 10 0 ACAERN Cc1cccc(C[C@H]([NH3+])C(=O)[O-])c1N 104684489 573184465 /nfs/dbraw/zinc/18/44/65/573184465.db2.gz BPPGNZLEHCAQOT-QMMMGPOBSA-N 0 0 194.234 0.532 10 0 ACAERN CC=CC(=O)NCCc1c[nH]cn1 212516768 573184471 /nfs/dbraw/zinc/18/44/71/573184471.db2.gz NWWTZDLEZVYVDL-IHWYPQMZSA-N 0 0 179.223 0.645 10 0 ACAERN CCOC(=O)c1onc(CC)c1N 259357312 573184479 /nfs/dbraw/zinc/18/44/79/573184479.db2.gz GMSKTJMFVUNVHB-UHFFFAOYSA-N 0 0 184.195 0.996 10 0 ACAERN C[C@]1(O)CCCN(c2nnc(N)o2)C1 235731014 573184503 /nfs/dbraw/zinc/18/45/03/573184503.db2.gz KVFVQFCOYBZCTI-QMMMGPOBSA-N 0 0 198.226 0.003 10 0 ACAERN CCC(C)(C)[NH2+]Cc1nnnn1C 308295883 573184511 /nfs/dbraw/zinc/18/45/11/573184511.db2.gz JXMSNVJVAJZHQO-UHFFFAOYSA-N 0 0 183.259 0.488 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccccc1N 104683503 573184520 /nfs/dbraw/zinc/18/45/20/573184520.db2.gz NDDVQDNMNVDOIQ-SNVBAGLBSA-N 0 0 194.234 0.917 10 0 ACAERN C[C@H]1Cc2ocnc2C(=O)N1 257961460 573184563 /nfs/dbraw/zinc/18/45/63/573184563.db2.gz GVUIZEZNHPGQIN-BYPYZUCNSA-N 0 0 152.153 0.349 10 0 ACAERN C[NH+](C)[C@H]1C[C@H](O)CC[C@@H]1C(=O)[O-] 238300526 573184580 /nfs/dbraw/zinc/18/45/80/573184580.db2.gz DPTAJYOYPMTBKG-CSMHCCOUSA-N 0 0 187.239 0.162 10 0 ACAERN Nc1ncc(C(=O)[O-])cc1[C@H]1CC[NH2+]1 104683322 573184593 /nfs/dbraw/zinc/18/45/93/573184593.db2.gz AHNHKLNLRKFNSG-SSDOTTSWSA-N 0 0 193.206 0.396 10 0 ACAERN COc1c(O)cccc1C(=O)CN 257961605 573184599 /nfs/dbraw/zinc/18/45/99/573184599.db2.gz GZWWCDFEEAQWNH-UHFFFAOYSA-N 0 0 181.191 0.542 10 0 ACAERN CSCCOC(=O)c1ccnnc1 308295142 573184606 /nfs/dbraw/zinc/18/46/06/573184606.db2.gz HRQOPGQMMAMUPZ-UHFFFAOYSA-N 0 0 198.247 0.996 10 0 ACAERN C[C@H](CO)Cc1cnccn1 82764786 573184609 /nfs/dbraw/zinc/18/46/09/573184609.db2.gz KECPTUZUZSXESI-ZETCQYMHSA-N 0 0 152.197 0.648 10 0 ACAERN Cc1nc(N)ncc1-n1ccnc1 74308747 573184632 /nfs/dbraw/zinc/18/46/32/573184632.db2.gz VUHICDFYWNSPCD-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CN1C(=O)CC[C@@H]1c1cccnc1N 238299947 573184639 /nfs/dbraw/zinc/18/46/39/573184639.db2.gz HVOKJEQFLDJNJU-MRVPVSSYSA-N 0 0 191.234 0.957 10 0 ACAERN C[C@@H](O)CCN1CCCC(=O)N1C 257960899 573184658 /nfs/dbraw/zinc/18/46/58/573184658.db2.gz XINILZWIOAOLMD-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN COC(=O)[C@H](CO)c1cccs1 257960762 573184674 /nfs/dbraw/zinc/18/46/74/573184674.db2.gz BEMGYMPZKBXJNC-ZCFIWIBFSA-N 0 0 186.232 0.997 10 0 ACAERN COC(=O)NCC[C@H]1CCC(=O)N1 308304143 573200176 /nfs/dbraw/zinc/20/01/76/573200176.db2.gz MPKLDEDIVFWSKB-ZCFIWIBFSA-N 0 0 186.211 0.011 10 0 ACAERN O=C1CCC[C@H]2C[C@H]2N1 104697700 573199357 /nfs/dbraw/zinc/19/93/57/573199357.db2.gz ANXZMNQMFHAPRJ-NTSWFWBYSA-N 0 0 125.171 0.675 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1C 104700165 573199363 /nfs/dbraw/zinc/19/93/63/573199363.db2.gz ZCTCGHJSSSKJHU-PHDIDXHHSA-N 0 0 143.186 0.554 10 0 ACAERN CCOCC(=O)OC1CC(OC)C1 308304168 573199385 /nfs/dbraw/zinc/19/93/85/573199385.db2.gz MQEWEAHBLJJJNG-UHFFFAOYSA-N 0 0 188.223 0.744 10 0 ACAERN CN1C(=O)CC[C@H]1c1ccc(N)nc1 238302589 573199387 /nfs/dbraw/zinc/19/93/87/573199387.db2.gz AJAZEILYXYCDEM-QMMMGPOBSA-N 0 0 191.234 0.957 10 0 ACAERN O=C1CCC[C@@H]2C[C@@H]2N1 104697686 573199419 /nfs/dbraw/zinc/19/94/19/573199419.db2.gz ANXZMNQMFHAPRJ-RITPCOANSA-N 0 0 125.171 0.675 10 0 ACAERN OCc1nnc2ccc(Cl)cn12 257966348 573199420 /nfs/dbraw/zinc/19/94/20/573199420.db2.gz XYNYILIJXDTACH-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN COC(=O)N1CCC(C)(C)[C@H](O)C1 259365812 573199425 /nfs/dbraw/zinc/19/94/25/573199425.db2.gz ZMQRVAFYOCEPJX-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN CC(C)[C@H]1N=CCN1 104699503 573200192 /nfs/dbraw/zinc/20/01/92/573200192.db2.gz ILQDWWFUXXPSSG-LURJTMIESA-N 0 0 112.176 0.643 10 0 ACAERN O=C1NCCC[C@@H]2C[C@@H]12 104697733 573199488 /nfs/dbraw/zinc/19/94/88/573199488.db2.gz DVWHSXMLXWOZGV-PHDIDXHHSA-N 0 0 125.171 0.533 10 0 ACAERN CC(C)(CO)OC[C@@H]1CO1 115456882 573199498 /nfs/dbraw/zinc/19/94/98/573199498.db2.gz GPYMYTHOIHJWLT-LURJTMIESA-N 0 0 146.186 0.173 10 0 ACAERN CSC(=O)c1cc(N)no1 257967592 573199506 /nfs/dbraw/zinc/19/95/06/573199506.db2.gz VIFBTXORWQJDGT-UHFFFAOYSA-N 0 0 158.182 0.760 10 0 ACAERN CCO[C@@H]1C=C(C)C(=O)N1 104699033 573199521 /nfs/dbraw/zinc/19/95/21/573199521.db2.gz ISMUBFSEJFRXOJ-ZCFIWIBFSA-N 0 0 141.170 0.425 10 0 ACAERN CCn1nnc2cc(O)cnc21 238310123 573199523 /nfs/dbraw/zinc/19/95/23/573199523.db2.gz VSSPWWRQCCBRBV-UHFFFAOYSA-N 0 0 164.168 0.552 10 0 ACAERN CCOCCOC[C@@H](C)OC(C)=O 308305220 573199524 /nfs/dbraw/zinc/19/95/24/573199524.db2.gz NJYZKVMBDVBQSY-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CNC(=O)[C@@H](N)[C@H](F)c1ccccc1 238310172 573199531 /nfs/dbraw/zinc/19/95/31/573199531.db2.gz RTDNAOFLKYUYBA-BDAKNGLRSA-N 0 0 196.225 0.771 10 0 ACAERN CNC(C)=C1CCOC1=O 104701017 573200197 /nfs/dbraw/zinc/20/01/97/573200197.db2.gz XSGCSFJJXINPHX-WAYWQWQTSA-N 0 0 141.170 0.427 10 0 ACAERN CC(C)(CO)OC[C@H]1CO1 115456885 573199542 /nfs/dbraw/zinc/19/95/42/573199542.db2.gz GPYMYTHOIHJWLT-ZCFIWIBFSA-N 0 0 146.186 0.173 10 0 ACAERN C[C@H]1CC(=O)N[C@H]2[C@@H]1[C@H]2C 104700997 573199570 /nfs/dbraw/zinc/19/95/70/573199570.db2.gz UGECAPNTQWMIAL-UGSJSWHKSA-N 0 0 139.198 0.777 10 0 ACAERN CCO[N-]C(=O)C[N@@H+]1CCC[C@@H]1C 308304082 573199588 /nfs/dbraw/zinc/19/95/88/573199588.db2.gz MMDKCVLOJXOYCL-QMMMGPOBSA-N 0 0 186.255 0.538 10 0 ACAERN C/C=C\CCNC(=O)C1(O)CCC1 308304240 573200198 /nfs/dbraw/zinc/20/01/98/573200198.db2.gz NNQCPCZNFIEUHN-IHWYPQMZSA-N 0 0 183.251 0.984 10 0 ACAERN Nc1nn(C2CCCC2)c(N)c1CO 257959415 573199614 /nfs/dbraw/zinc/19/96/14/573199614.db2.gz SLOAHEJWYKRWLC-UHFFFAOYSA-N 0 0 196.254 0.655 10 0 ACAERN C/C=C\C(=O)NC[C@@H]1CCOCO1 308306401 573199618 /nfs/dbraw/zinc/19/96/18/573199618.db2.gz OREVGSGRKGQYCE-KZUAUGPASA-N 0 0 185.223 0.442 10 0 ACAERN C[C@@H]1CSCCC(=O)N1 104701024 573199622 /nfs/dbraw/zinc/19/96/22/573199622.db2.gz OCSXPVPGNSDZNE-RXMQYKEDSA-N 0 0 145.227 0.628 10 0 ACAERN C/C=C/COC(=O)CCNC(N)=O 308304281 573199632 /nfs/dbraw/zinc/19/96/32/573199632.db2.gz NPTBRTHMEUGVQC-NSCUHMNNSA-N 0 0 186.211 0.164 10 0 ACAERN Cc1cnnc(NCc2nc[nH]n2)c1 235923500 573199671 /nfs/dbraw/zinc/19/96/71/573199671.db2.gz CFYHGEODYSCNOS-UHFFFAOYSA-N 0 0 190.210 0.515 10 0 ACAERN C[C@@]12C=C[C@H]1NC2=O 104700515 573199694 /nfs/dbraw/zinc/19/96/94/573199694.db2.gz ONKZUEFDHWCYMZ-INEUFUBQSA-N 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/nfs/dbraw/zinc/19/97/56/573199756.db2.gz YZXUCXVMWKYBKD-UHFFFAOYSA-N 0 0 180.616 0.028 10 0 ACAERN CCOC(=S)S[C@@H]1CC(=O)N1 238302592 573199775 /nfs/dbraw/zinc/19/97/75/573199775.db2.gz QMPSKCQVXBWKSN-RXMQYKEDSA-N 0 0 191.277 0.887 10 0 ACAERN Cc1cccc([C@H](CO)CON)c1 257966402 573199803 /nfs/dbraw/zinc/19/98/03/573199803.db2.gz XZEXKWUPHQEJNJ-SNVBAGLBSA-N 0 0 181.235 0.961 10 0 ACAERN CC(C)[C@@H]1N=CCN1 104699507 573199812 /nfs/dbraw/zinc/19/98/12/573199812.db2.gz ILQDWWFUXXPSSG-ZCFIWIBFSA-N 0 0 112.176 0.643 10 0 ACAERN CCO[C@@H]1CCCNC1=O 104699274 573199823 /nfs/dbraw/zinc/19/98/23/573199823.db2.gz ZVBHNWUYRYWTHQ-ZCFIWIBFSA-N 0 0 143.186 0.302 10 0 ACAERN Cc1cnc(C2=NC(=O)CN2C)nc1 235926908 573199839 /nfs/dbraw/zinc/19/98/39/573199839.db2.gz GOTGVSLKXWAMTK-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN C[C@H]1CC(=O)N[C@@H]2[C@@H](C)[C@H]12 104701001 573199857 /nfs/dbraw/zinc/19/98/57/573199857.db2.gz UGECAPNTQWMIAL-BKMCOVHNSA-N 0 0 139.198 0.777 10 0 ACAERN O=C1NCCC[C@H]2C[C@H]12 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/nfs/dbraw/zinc/20/87/18/573208718.db2.gz FHBBETAOBPMWTJ-UHFFFAOYSA-N 0 0 146.149 0.875 10 0 ACAERN O=C1CCC[C@H](N2CN=NC2=O)C1 715668371 573208720 /nfs/dbraw/zinc/20/87/20/573208720.db2.gz CIOFLAWPWIEVOI-LURJTMIESA-N 0 0 181.195 0.668 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@H]1OCC[C@H]1C 123837792 573208745 /nfs/dbraw/zinc/20/87/45/573208745.db2.gz XAHKFSNVHGYBCF-FJXKBIBVSA-N 0 0 199.250 0.505 10 0 ACAERN CN1CCc2c(C=O)ccnc21 238312830 573208786 /nfs/dbraw/zinc/20/87/86/573208786.db2.gz GABKKCKJQQWZGU-UHFFFAOYSA-N 0 0 162.192 0.886 10 0 ACAERN NOCc1cccc2c1CCC(=O)N2 257964881 573208787 /nfs/dbraw/zinc/20/87/87/573208787.db2.gz CBQNTILRXJICPH-UHFFFAOYSA-N 0 0 192.218 0.962 10 0 ACAERN CCO[P@](C)(=O)[C@H]1CC(=O)N1 238312441 573208790 /nfs/dbraw/zinc/20/87/90/573208790.db2.gz YQOHESQXNFIUIX-KGFZYKRKSA-N 0 0 177.140 0.777 10 0 ACAERN Cc1nc(C)c(CNC(N)=O)[nH]1 219331029 573208828 /nfs/dbraw/zinc/20/88/28/573208828.db2.gz OVKYTEHPCJZDBX-UHFFFAOYSA-N 0 0 168.200 0.195 10 0 ACAERN OC[C@@H]1CO[C@H](C2CCCC2)O1 259372963 573208832 /nfs/dbraw/zinc/20/88/32/573208832.db2.gz VODMRHVKWBBYHH-BDAKNGLRSA-N 0 0 172.224 0.910 10 0 ACAERN C=COCCCCNC=O 104708580 573208839 /nfs/dbraw/zinc/20/88/39/573208839.db2.gz CBPSPTRAOZZXLM-UHFFFAOYSA-N 0 0 143.186 0.673 10 0 ACAERN CC[C@]1(O)C[C@@H](C)NC1=S 238312384 573208840 /nfs/dbraw/zinc/20/88/40/573208840.db2.gz QHWBTPMFQPSJAD-VDTYLAMSSA-N 0 0 159.254 0.837 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])C(C)(C)F 104707039 573208859 /nfs/dbraw/zinc/20/88/59/573208859.db2.gz GWSYJDDULZJFLN-SCSAIBSYSA-N 0 0 149.165 0.407 10 0 ACAERN C[C@@H](O)CCN1OC(C)(C)CC1=O 257965450 573208874 /nfs/dbraw/zinc/20/88/74/573208874.db2.gz XXCAXMCDVKPXFQ-SSDOTTSWSA-N 0 0 187.239 0.700 10 0 ACAERN CCn1cnc2ncnc-2c1N 115726507 573208884 /nfs/dbraw/zinc/20/88/84/573208884.db2.gz NLGIGNOZJPHHML-UHFFFAOYSA-N 0 0 163.184 0.380 10 0 ACAERN C[C@H]1C[C@@H](N2CC(=O)NC2=O)CCO1 235736552 573208892 /nfs/dbraw/zinc/20/88/92/573208892.db2.gz NPCSORJXJSROLY-BQBZGAKWSA-N 0 0 198.222 0.106 10 0 ACAERN c1nn2cncc2[nH]1 104707894 573208909 /nfs/dbraw/zinc/20/89/09/573208909.db2.gz BXNDAXJGFTUHQM-UHFFFAOYSA-N 0 0 108.104 0.057 10 0 ACAERN C[C@H](CO)CN1OC2(CC2)CC1=O 257965434 573208934 /nfs/dbraw/zinc/20/89/34/573208934.db2.gz XWQCLQFAFLMJTH-ZETCQYMHSA-N 0 0 185.223 0.311 10 0 ACAERN C[C@@H](O)C[C@@H](C)n1cncn1 82815318 573208936 /nfs/dbraw/zinc/20/89/36/573208936.db2.gz GGIRGVXMKVIMPO-RNFRBKRXSA-N 0 0 155.201 0.610 10 0 ACAERN C[C@H](O)CCN1OC(C)(C)CC1=O 257965452 573208944 /nfs/dbraw/zinc/20/89/44/573208944.db2.gz XXCAXMCDVKPXFQ-ZETCQYMHSA-N 0 0 187.239 0.700 10 0 ACAERN CCO[P@](N)(=O)OCCO 238312774 573208962 /nfs/dbraw/zinc/20/89/62/573208962.db2.gz ZMSGONWZBIMGKV-JTQLQIEISA-N 0 0 169.117 0.099 10 0 ACAERN CCc1ocnc1CO 85942142 573208968 /nfs/dbraw/zinc/20/89/68/573208968.db2.gz OAJXRJGNGYFZJD-UHFFFAOYSA-N 0 0 127.143 0.729 10 0 ACAERN CCc1nc2ncnn2c(N)c1CF 238313113 573209042 /nfs/dbraw/zinc/20/90/42/573209042.db2.gz RHUSOUPHUSCOPI-UHFFFAOYSA-N 0 0 195.201 0.738 10 0 ACAERN CNC(=O)[C@@H]1CC=CC[C@H]1NC(C)=O 238312149 573209073 /nfs/dbraw/zinc/20/90/73/573209073.db2.gz VPZHMFSJEQCXBY-RKDXNWHRSA-N 0 0 196.250 0.203 10 0 ACAERN Cc1nnc(CN[C@H]2CCOC2)o1 235953565 573209074 /nfs/dbraw/zinc/20/90/74/573209074.db2.gz OHRPTXXKQOXXAU-ZETCQYMHSA-N 0 0 183.211 0.257 10 0 ACAERN CC[C@H](O)[C@@](C)(Cl)C(=O)OC 238312291 573209087 /nfs/dbraw/zinc/20/90/87/573209087.db2.gz UMMJLNQXUCIPGO-CAHLUQPWSA-N 0 0 180.631 0.928 10 0 ACAERN C[C@@H]1Nc2ncccc2CNC1=O 115668516 573209090 /nfs/dbraw/zinc/20/90/90/573209090.db2.gz UAQVSUDYBXYKSX-LURJTMIESA-N 0 0 177.207 0.512 10 0 ACAERN C/C=C\CC[C@H](O)[C@H]([NH2+]C)C(=O)[O-] 393659903 573209118 /nfs/dbraw/zinc/20/91/18/573209118.db2.gz XDQPGMIWDUWKGP-FBJRUSGASA-N 0 0 187.239 0.376 10 0 ACAERN CCO[P@]1(=O)OCC[C@H]1O 238313215 573209139 /nfs/dbraw/zinc/20/91/39/573209139.db2.gz ADTOWDPVOJTAES-RRAGMBSWSA-N 0 0 166.113 0.955 10 0 ACAERN C=COC[C@@H](CC)NC=O 104708585 573209149 /nfs/dbraw/zinc/20/91/49/573209149.db2.gz 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/nfs/dbraw/zinc/20/93/00/573209300.db2.gz FXHAVZIXABOJER-VGMNWLOBSA-N 0 0 172.272 0.899 10 0 ACAERN C[C@@H]1C[C@@H]1CC(=O)OCCC(N)=O 308308847 573209320 /nfs/dbraw/zinc/20/93/20/573209320.db2.gz PWIUHBKUIKQSBX-RNFRBKRXSA-N 0 0 185.223 0.451 10 0 ACAERN c1nc(CNC2CC2)co1 85941408 573209324 /nfs/dbraw/zinc/20/93/24/573209324.db2.gz FKVOPZJAPPAHJN-UHFFFAOYSA-N 0 0 138.170 0.927 10 0 ACAERN O=C1NCc2cccnc2N1 104709047 573209325 /nfs/dbraw/zinc/20/93/25/573209325.db2.gz XISPDDYROWQPHI-UHFFFAOYSA-N 0 0 149.153 0.717 10 0 ACAERN CN1CC[C@@H]2[C@@H](C1)[NH2+]CC[C@@H]2C(=O)[O-] 238307206 573213230 /nfs/dbraw/zinc/21/32/30/573213230.db2.gz KUTOQAIEQBADIU-XHNCKOQMSA-N 0 0 198.266 0.001 10 0 ACAERN CC1(C)C[NH2+][C@@](C)(C(=O)[O-])C1 115709650 573213247 /nfs/dbraw/zinc/21/32/47/573213247.db2.gz SLSIEFZGSRHRNI-MRVPVSSYSA-N 0 0 157.213 0.849 10 0 ACAERN CC1CCN(C(=O)N[C@@H]2C[C@@H]2[NH3+])CC1 85968831 573213262 /nfs/dbraw/zinc/21/32/62/573213262.db2.gz SGQRHTSWXOWOOF-DTWKUNHWSA-N 0 0 197.282 0.528 10 0 ACAERN CC(=O)[C@@]1(C)NC[C@@H](C)O1 104715444 573213268 /nfs/dbraw/zinc/21/32/68/573213268.db2.gz FFNCIMNOZPBICK-VDTYLAMSSA-N 0 0 143.186 0.300 10 0 ACAERN Cc1noc(NCCc2c[nH]cn2)n1 235964642 573213282 /nfs/dbraw/zinc/21/32/82/573213282.db2.gz WZPCBRIVDBGYTL-UHFFFAOYSA-N 0 0 193.210 0.756 10 0 ACAERN COc1ccc(NCNN)c(OC)c1 258586123 573213300 /nfs/dbraw/zinc/21/33/00/573213300.db2.gz FRUCJVKRVCUFTJ-UHFFFAOYSA-N 0 0 197.238 0.537 10 0 ACAERN COC[C@H]1CCCC(=O)N1 104709948 573213308 /nfs/dbraw/zinc/21/33/08/573213308.db2.gz IJBYJEBSPCWXBA-ZCFIWIBFSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@](O)(CCCO)C1CCOCC1 259376335 573213310 /nfs/dbraw/zinc/21/33/10/573213310.db2.gz QXFFSIWQZQPGOV-JTQLQIEISA-N 0 0 188.267 0.937 10 0 ACAERN O=C1N[C@@H]2CC=C[C@H]2O1 104709936 573213315 /nfs/dbraw/zinc/21/33/15/573213315.db2.gz DEJBTPRNZVSSNS-RFZPGFLSSA-N 0 0 125.127 0.423 10 0 ACAERN OC[C@H]1CO[C@H](C2CCCC2)O1 259372968 573213330 /nfs/dbraw/zinc/21/33/30/573213330.db2.gz VODMRHVKWBBYHH-IUCAKERBSA-N 0 0 172.224 0.910 10 0 ACAERN CN[C@@H](c1cc[nH]c1)[C@H]([NH3+])CC(=O)[O-] 259375910 573212546 /nfs/dbraw/zinc/21/25/46/573212546.db2.gz LQKDTRNMLFYUNM-APPZFPTMSA-N 0 0 197.238 0.077 10 0 ACAERN CC(=O)[C@@]1(C)NC[C@H](C)O1 104715448 573212554 /nfs/dbraw/zinc/21/25/54/573212554.db2.gz FFNCIMNOZPBICK-FSPLSTOPSA-N 0 0 143.186 0.300 10 0 ACAERN Cc1ccc([C@@H](N)NN)o1 259603592 573212557 /nfs/dbraw/zinc/21/25/57/573212557.db2.gz XDGKSAJSWOZHDI-LURJTMIESA-N 0 0 141.174 0.009 10 0 ACAERN C[C@H]1Nc2ncccc2CNC1=O 115668527 573212562 /nfs/dbraw/zinc/21/25/62/573212562.db2.gz UAQVSUDYBXYKSX-ZCFIWIBFSA-N 0 0 177.207 0.512 10 0 ACAERN CC[C@]1(C)OC(=O)N[C@@]1(C)C(N)=O 238306930 573212563 /nfs/dbraw/zinc/21/25/63/573212563.db2.gz RIDRNCFZGSYVGK-YUMQZZPRSA-N 0 0 186.211 0.139 10 0 ACAERN CCOC[C@@H](C)NC(=O)[C@@H]1CCO1 308309252 573212568 /nfs/dbraw/zinc/21/25/68/573212568.db2.gz QCHQJDQNRDTHGR-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CNN1Cc2ccc(F)cc2C1=O 238307008 573212573 /nfs/dbraw/zinc/21/25/73/573212573.db2.gz GHFNRSCQALMGTK-UHFFFAOYSA-N 0 0 180.182 0.916 10 0 ACAERN COC(=O)C1=CN[C@@H]2N=CC=NC2=C1 257759955 573212578 /nfs/dbraw/zinc/21/25/78/573212578.db2.gz CXSVWVHVBMCFBA-QMMMGPOBSA-N 0 0 191.190 0.012 10 0 ACAERN CC1=NN(c2cccnn2)C(=O)C1N 235970016 573212643 /nfs/dbraw/zinc/21/26/43/573212643.db2.gz HJKBAXIWPJMNAI-UHFFFAOYSA-N 0 0 191.194 0.259 10 0 ACAERN CN(C)C(=O)N[C@@H]1CCCCO1 238307264 573212654 /nfs/dbraw/zinc/21/26/54/573212654.db2.gz CESAEYWPRWBSHN-ZETCQYMHSA-N 0 0 172.228 0.784 10 0 ACAERN C[C@@H](N[C@@H]1COC[C@H]1O)C(C)(F)F 687977991 573212657 /nfs/dbraw/zinc/21/26/57/573212657.db2.gz YFZARJLDVLQGRI-FSDSQADBSA-N 0 0 195.209 0.379 10 0 ACAERN CON1CCCNC1=S 104709978 573212659 /nfs/dbraw/zinc/21/26/59/573212659.db2.gz YPBPLHUPTIXTHX-UHFFFAOYSA-N 0 0 146.215 0.128 10 0 ACAERN C[C@H](NC(=O)C(F)F)[C@H]1CCCO1 235524437 573212672 /nfs/dbraw/zinc/21/26/72/573212672.db2.gz FFCNZXXYIQCPPX-NTSWFWBYSA-N 0 0 193.193 0.935 10 0 ACAERN FC[C@H]1NCCCO1 104710703 573212686 /nfs/dbraw/zinc/21/26/86/573212686.db2.gz SURWMSGYBSLCIN-YFKPBYRVSA-N 0 0 119.139 0.292 10 0 ACAERN O=C1N[C@H]2CCC[C@H]2CN1CCO 257971880 573212700 /nfs/dbraw/zinc/21/27/00/573212700.db2.gz YQXDGGFXOQIXDZ-YUMQZZPRSA-N 0 0 184.239 0.173 10 0 ACAERN Cc1noc(N[C@H]2C[C@H](O)C2(C)C)n1 235968134 573212710 /nfs/dbraw/zinc/21/27/10/573212710.db2.gz PZXZGBZOUBKGQY-BQBZGAKWSA-N 0 0 197.238 0.949 10 0 ACAERN C[C@@H](O)[C@@H](C)N1CCCC(=O)N1C 257971945 573212744 /nfs/dbraw/zinc/21/27/44/573212744.db2.gz YRNPRIIFWKATQR-HTQZYQBOSA-N 0 0 186.255 0.225 10 0 ACAERN O=C1N[C@H]2CCC[C@@H]2CN1CCO 257971878 573212748 /nfs/dbraw/zinc/21/27/48/573212748.db2.gz YQXDGGFXOQIXDZ-SFYZADRCSA-N 0 0 184.239 0.173 10 0 ACAERN CC(=O)[C@@]1(C)N[C@H](C)CO1 104715429 573212749 /nfs/dbraw/zinc/21/27/49/573212749.db2.gz UKFCGNASMKKKGO-VDTYLAMSSA-N 0 0 143.186 0.300 10 0 ACAERN Cc1noc(NC[C@@H](O)C2CC2)n1 235964788 573212776 /nfs/dbraw/zinc/21/27/76/573212776.db2.gz ARDAYURBDQHNJN-SSDOTTSWSA-N 0 0 183.211 0.561 10 0 ACAERN O=C1N[C@H]2C[C@@H]1[C@@H]1C[C@H]21 104710602 573212795 /nfs/dbraw/zinc/21/27/95/573212795.db2.gz QLLWFAQIJNZQQL-MOJAZDJTSA-N 0 0 123.155 0.141 10 0 ACAERN CNc1csnn1 104710012 573212800 /nfs/dbraw/zinc/21/28/00/573212800.db2.gz LMMXBXMHCXOQRF-UHFFFAOYSA-N 0 0 115.161 0.580 10 0 ACAERN Nc1[nH+]cc2n1CCC[C@@H]2C(=O)[O-] 257971992 573212812 /nfs/dbraw/zinc/21/28/12/573212812.db2.gz YSDQZBSXURDWGY-YFKPBYRVSA-N 0 0 181.195 0.427 10 0 ACAERN C[C@]12CC[C@@H]1NC(=O)N2 104717202 573212820 /nfs/dbraw/zinc/21/28/20/573212820.db2.gz WSKDVPLAZANWDP-NJGYIYPDSA-N 0 0 126.159 0.220 10 0 ACAERN O=C(NCC1CC(O)C1)N1CCCC1 85961112 573212837 /nfs/dbraw/zinc/21/28/37/573212837.db2.gz IAZLGEPCBGAQCO-UHFFFAOYSA-N 0 0 198.266 0.563 10 0 ACAERN CCn1nc(Cl)c(=O)cc1NC 238307339 573212846 /nfs/dbraw/zinc/21/28/46/573212846.db2.gz CIGGUCWHHWYKTI-UHFFFAOYSA-N 0 0 187.630 0.958 10 0 ACAERN Cc1ccc([C@H](N)NN)o1 259603596 573212886 /nfs/dbraw/zinc/21/28/86/573212886.db2.gz XDGKSAJSWOZHDI-ZCFIWIBFSA-N 0 0 141.174 0.009 10 0 ACAERN C[C@@]12CC[C@H]1NC(=O)N2 104717206 573212889 /nfs/dbraw/zinc/21/28/89/573212889.db2.gz WSKDVPLAZANWDP-INEUFUBQSA-N 0 0 126.159 0.220 10 0 ACAERN O=C([O-])Cc1cnc([C@H]2CC[NH2+]C2)o1 257971571 573212911 /nfs/dbraw/zinc/21/29/11/573212911.db2.gz GZCGMQDKXUGFNF-LURJTMIESA-N 0 0 196.206 0.379 10 0 ACAERN COC(=O)C1=CN[C@H]2N=CC=NC2=C1 257759954 573212918 /nfs/dbraw/zinc/21/29/18/573212918.db2.gz CXSVWVHVBMCFBA-MRVPVSSYSA-N 0 0 191.190 0.012 10 0 ACAERN CCN(C)C(=O)Nc1ncc[nH]1 85968656 573212921 /nfs/dbraw/zinc/21/29/21/573212921.db2.gz OCIYXAIDMMUSCW-UHFFFAOYSA-N 0 0 168.200 0.315 10 0 ACAERN Cn1ccc(CN2CCCC(=O)C2)n1 123850929 573212952 /nfs/dbraw/zinc/21/29/52/573212952.db2.gz NIIDRJNYMOOIAP-UHFFFAOYSA-N 0 0 193.250 0.585 10 0 ACAERN C[C@]12C[NH2+][C@@H](C(=O)[O-])[C@H]1C2 104710535 573212956 /nfs/dbraw/zinc/21/29/56/573212956.db2.gz ILFORBNQHQFUDN-XAHCXIQSSA-N 0 0 141.170 0.069 10 0 ACAERN CN1CCc2ccc(CO)nc21 238313858 573212961 /nfs/dbraw/zinc/21/29/61/573212961.db2.gz VOGPITNABZJZFF-UHFFFAOYSA-N 0 0 164.208 0.566 10 0 ACAERN CC(C)[C@@H]1CO[C@H](C(=O)[O-])C[NH2+]1 257972069 573212973 /nfs/dbraw/zinc/21/29/73/573212973.db2.gz YTMSKTXIJPADKP-BQBZGAKWSA-N 0 0 173.212 0.084 10 0 ACAERN CCC1(O)CN(C(=O)N(C)C)C1 85956723 573212977 /nfs/dbraw/zinc/21/29/77/573212977.db2.gz CHCVIUVIDHNJSB-UHFFFAOYSA-N 0 0 172.228 0.125 10 0 ACAERN C=Cc1nc(N)nc2nc[nH]c12 115726334 573213026 /nfs/dbraw/zinc/21/30/26/573213026.db2.gz KCIHFVKBBBCCNU-UHFFFAOYSA-N 0 0 161.168 0.578 10 0 ACAERN CO[C@@H](C)[C@H]1C(=O)N[C@H]1C 104710416 573213048 /nfs/dbraw/zinc/21/30/48/573213048.db2.gz XZWFJGADIMIDRS-ZLUOBGJFSA-N 0 0 143.186 0.156 10 0 ACAERN C[C@@H]1C(=O)N(C2CC(O)C2)C(=O)[C@@H]1C 235737520 573213056 /nfs/dbraw/zinc/21/30/56/573213056.db2.gz YQEJVQVCPIMTNU-XEDAXZNXSA-N 0 0 197.234 0.151 10 0 ACAERN C[C@H](O)[C@H](C)N1CCCC(=O)N1C 257971952 573213071 /nfs/dbraw/zinc/21/30/71/573213071.db2.gz YRNPRIIFWKATQR-YUMQZZPRSA-N 0 0 186.255 0.225 10 0 ACAERN CN(C(=O)NC(N)=O)c1ccccc1 115716343 573213120 /nfs/dbraw/zinc/21/31/20/573213120.db2.gz JQWHSIPAZBIJFG-UHFFFAOYSA-N 0 0 193.206 0.911 10 0 ACAERN CC(C)[C@H]1CO[C@@H](C(=O)[O-])C[NH2+]1 257972073 573213145 /nfs/dbraw/zinc/21/31/45/573213145.db2.gz YTMSKTXIJPADKP-RNFRBKRXSA-N 0 0 173.212 0.084 10 0 ACAERN ON1N=NC2=CC=CN[C@H]21 104710132 573213151 /nfs/dbraw/zinc/21/31/51/573213151.db2.gz KKCPEWAPMZEFCY-YFKPBYRVSA-N 0 0 138.130 0.385 10 0 ACAERN CNC(=O)[C@@H]1CCCC[C@@H]1NC(C)=O 238313671 573213159 /nfs/dbraw/zinc/21/31/59/573213159.db2.gz RRDQKZJLIZPCOM-BDAKNGLRSA-N 0 0 198.266 0.427 10 0 ACAERN COC(=O)NC[C@@H](O)C1CCCC1 308312164 573225390 /nfs/dbraw/zinc/22/53/90/573225390.db2.gz SLTFGCTUCBHBFV-MRVPVSSYSA-N 0 0 187.239 0.894 10 0 ACAERN CC[C@](C[NH3+])(C(=O)[O-])C(F)(F)F 257975870 573225401 /nfs/dbraw/zinc/22/54/01/573225401.db2.gz ZDJIWGBZFNZQFJ-YFKPBYRVSA-N 0 0 185.145 0.988 10 0 ACAERN CNC(C)=C1C(=O)OC(C)(C)OC1=O 238309336 573225404 /nfs/dbraw/zinc/22/54/04/573225404.db2.gz JAOXKFRGYOMAID-UHFFFAOYSA-N 0 0 199.206 0.316 10 0 ACAERN CCC(=O)NCC(=O)N[C@@H]1C[C@H]1C 308311236 573225426 /nfs/dbraw/zinc/22/54/26/573225426.db2.gz RMIRVWASATVZOQ-RNFRBKRXSA-N 0 0 184.239 0.037 10 0 ACAERN C[C@H]1C[C@@H](C(=O)[O-])[N@@H+]1C 104735063 573225444 /nfs/dbraw/zinc/22/54/44/573225444.db2.gz QREZADOEQQIXCM-WHFBIAKZSA-N 0 0 129.159 0.164 10 0 ACAERN Cc1[nH]c(=O)c(N)c(C)c1N 258599883 573225445 /nfs/dbraw/zinc/22/54/45/573225445.db2.gz UXRAMGSLECKOTR-UHFFFAOYSA-N 0 0 153.185 0.568 10 0 ACAERN C[C@@H](ON)[C@H]1CCCCS1(=O)=O 259382286 573225452 /nfs/dbraw/zinc/22/54/52/573225452.db2.gz HDDNHCTUAMCWCF-RNFRBKRXSA-N 0 0 193.268 0.233 10 0 ACAERN c1n[nH]cc1O[C@@H]1CCOC1 258600086 573225453 /nfs/dbraw/zinc/22/54/53/573225453.db2.gz QQHOZATVQWCUDO-ZCFIWIBFSA-N 0 0 154.169 0.577 10 0 ACAERN O=C([O-])C1=CC[C@@H]2CC[N@H+]12 104736921 573225460 /nfs/dbraw/zinc/22/54/60/573225460.db2.gz OZBZQLHFHVWHPS-RXMQYKEDSA-N 0 0 139.154 0.433 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H](C)F 104736533 573225472 /nfs/dbraw/zinc/22/54/72/573225472.db2.gz YEOKWQVGONYQBJ-QWWZWVQMSA-N 0 0 135.138 0.017 10 0 ACAERN ONCc1cscn1 82836647 573225473 /nfs/dbraw/zinc/22/54/73/573225473.db2.gz USNBZEHPBOYTIM-UHFFFAOYSA-N 0 0 130.172 0.622 10 0 ACAERN CCCOC[C@H]1COC[C@@H]1O 687968257 573224753 /nfs/dbraw/zinc/22/47/53/573224753.db2.gz ZFXCMPDPTJAWKC-YUMQZZPRSA-N 0 0 160.213 0.420 10 0 ACAERN Cc1nc(C[NH3+])n2c1NCC2 82841714 573224773 /nfs/dbraw/zinc/22/47/73/573224773.db2.gz KYVZHMIACCUCSL-UHFFFAOYSA-N 0 0 152.201 0.076 10 0 ACAERN CCC(=O)[C@]1(C)CO1 104834122 573224784 /nfs/dbraw/zinc/22/47/84/573224784.db2.gz ZWVHACPTCWZVIW-LURJTMIESA-N 0 0 114.144 0.754 10 0 ACAERN CCC(=O)COC(=O)[C@H](C)COC 308317130 573224788 /nfs/dbraw/zinc/22/47/88/573224788.db2.gz WGDVMWGQTGJUML-SSDOTTSWSA-N 0 0 188.223 0.791 10 0 ACAERN CNNCc1cccc(NC(C)=O)c1 238309475 573224808 /nfs/dbraw/zinc/22/48/08/573224808.db2.gz XVPFYLMLAHERDG-UHFFFAOYSA-N 0 0 193.250 0.869 10 0 ACAERN C[C@@]1(C(F)(F)F)COCC(N)=N1 259038093 573224809 /nfs/dbraw/zinc/22/48/09/573224809.db2.gz AARBAEHFHOGOQS-YFKPBYRVSA-N 0 0 182.145 0.695 10 0 ACAERN Cc1nonc1CN(C)O 82839287 573224834 /nfs/dbraw/zinc/22/48/34/573224834.db2.gz BWHKODPNPFOQNG-UHFFFAOYSA-N 0 0 143.146 0.199 10 0 ACAERN ONCC(F)(F)F 82835599 573224895 /nfs/dbraw/zinc/22/48/95/573224895.db2.gz BOONQKDIECLPKH-UHFFFAOYSA-N 0 0 115.054 0.528 10 0 ACAERN CCCn1nccc1[C@@H]1COC[C@@H]1O 687968237 573224927 /nfs/dbraw/zinc/22/49/27/573224927.db2.gz YUCJBYUZRCKXGP-WPRPVWTQSA-N 0 0 196.250 0.768 10 0 ACAERN C[C@@H]1CN(C(N)=S)C[C@H]1C 86012041 573224928 /nfs/dbraw/zinc/22/49/28/573224928.db2.gz WSNAOWJEDMFODH-PHDIDXHHSA-N 0 0 158.270 0.818 10 0 ACAERN C[C@@H]1Oc2cc(NN)ccc2NC1=O 259381107 573224965 /nfs/dbraw/zinc/22/49/65/573224965.db2.gz GUQCFBWRBWZRLH-YFKPBYRVSA-N 0 0 193.206 0.692 10 0 ACAERN CC[C@H](O)N(F)F 238309282 573225003 /nfs/dbraw/zinc/22/50/03/573225003.db2.gz GUFSUPFBFGHUPD-VKHMYHEASA-N 0 0 111.091 0.786 10 0 ACAERN COC(=O)N[C@H]1CC(=O)O[C@H]1C 238320745 573225032 /nfs/dbraw/zinc/22/50/32/573225032.db2.gz GNSGDTGIHKRGHF-WHFBIAKZSA-N 0 0 173.168 0.046 10 0 ACAERN C[NH2+][C@H](C)c1nnnn1C[C@@H]1C[C@H]1C 299966514 573225068 /nfs/dbraw/zinc/22/50/68/573225068.db2.gz RXQUZIUBHRAJAN-PRJMDXOYSA-N 0 0 195.270 0.610 10 0 ACAERN C[C@H]1SCCN(C=O)[C@@H]1C 123875095 573225071 /nfs/dbraw/zinc/22/50/71/573225071.db2.gz MNBQDDYTJUQZDE-RNFRBKRXSA-N 0 0 159.254 0.969 10 0 ACAERN ONCc1cocn1 82835565 573225089 /nfs/dbraw/zinc/22/50/89/573225089.db2.gz MZBBEKWSEFOZGG-UHFFFAOYSA-N 0 0 114.104 0.153 10 0 ACAERN CCCn1nccc1[C@H]1COC[C@@H]1O 687968235 573225091 /nfs/dbraw/zinc/22/50/91/573225091.db2.gz YUCJBYUZRCKXGP-SCZZXKLOSA-N 0 0 196.250 0.768 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCN2CCCC[C@@H]21 123870318 573225092 /nfs/dbraw/zinc/22/50/92/573225092.db2.gz NKWPBRLKLSWMBW-SCZZXKLOSA-N 0 0 198.266 0.287 10 0 ACAERN Cc1n[nH]c(C)c1CNO 82838333 573225101 /nfs/dbraw/zinc/22/51/01/573225101.db2.gz NYKASDNWFHJSCP-UHFFFAOYSA-N 0 0 141.174 0.505 10 0 ACAERN COCCN(C(N)=O)[C@H](C)C1CC1 42680494 573225160 /nfs/dbraw/zinc/22/51/60/573225160.db2.gz QWVSCWKPHJFWCZ-SSDOTTSWSA-N 0 0 186.255 0.812 10 0 ACAERN NOCC[C@H]1CCCCO1 258599817 573225162 /nfs/dbraw/zinc/22/51/62/573225162.db2.gz UVYSGZVUUAMBSN-SSDOTTSWSA-N 0 0 145.202 0.836 10 0 ACAERN CCN(C)C(=O)NC(C)(C)CCO 125933809 573225178 /nfs/dbraw/zinc/22/51/78/573225178.db2.gz HWBXDEVKQPPNNH-UHFFFAOYSA-N 0 0 188.271 0.809 10 0 ACAERN CC(C)[C@H]1C[C@@H](C(=O)[O-])[NH2+]1 258599720 573225196 /nfs/dbraw/zinc/22/51/96/573225196.db2.gz UUHMLRAEKXIGOB-RITPCOANSA-N 0 0 143.186 0.458 10 0 ACAERN CN(Cc1ccccn1)C(=N)NC#N 238309030 573225200 /nfs/dbraw/zinc/22/52/00/573225200.db2.gz WLFARTNXOWBBDH-UHFFFAOYSA-N 0 0 189.222 0.519 10 0 ACAERN CCc1cc(N)c(N2CC[NH2+]CC2)o1 238309094 573225214 /nfs/dbraw/zinc/22/52/14/573225214.db2.gz BHKBEUSGLFEMIC-UHFFFAOYSA-N 0 0 195.266 0.834 10 0 ACAERN OCNc1ccc2c(c1)OCCO2 258597779 573225215 /nfs/dbraw/zinc/22/52/15/573225215.db2.gz HDIJOEIYPVKLCA-UHFFFAOYSA-N 0 0 181.191 0.820 10 0 ACAERN CCCNC(=O)NC(C)(C)CCO 125934744 573225229 /nfs/dbraw/zinc/22/52/29/573225229.db2.gz OJJVFORLZACSBK-UHFFFAOYSA-N 0 0 188.271 0.857 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H](C)F 104736527 573225258 /nfs/dbraw/zinc/22/52/58/573225258.db2.gz YEOKWQVGONYQBJ-DMTCNVIQSA-N 0 0 135.138 0.017 10 0 ACAERN COC(=O)N[C@H]1CC(C)(C)OC1=O 238320755 573225269 /nfs/dbraw/zinc/22/52/69/573225269.db2.gz ROZMPTQPZKJTSM-YFKPBYRVSA-N 0 0 187.195 0.437 10 0 ACAERN COc1cnc(C[NH2+]C2CC2)[n-]c1=O 308520711 573225282 /nfs/dbraw/zinc/22/52/82/573225282.db2.gz XQRSKZCDCLVQML-UHFFFAOYSA-N 0 0 195.222 0.443 10 0 ACAERN COC(=O)N[C@H]1CCCCO1 238320947 573225289 /nfs/dbraw/zinc/22/52/89/573225289.db2.gz YQYYXDLKJVJCRV-ZCFIWIBFSA-N 0 0 159.185 0.869 10 0 ACAERN CCc1cc(=O)[n-]c(OC)n1 238309211 573225305 /nfs/dbraw/zinc/22/53/05/573225305.db2.gz KUDFPCJXCHMBBG-UHFFFAOYSA-N 0 0 154.169 0.341 10 0 ACAERN CN(CNN)c1ccccc1F 259038518 573225320 /nfs/dbraw/zinc/22/53/20/573225320.db2.gz ISZPJFQDRKJKTI-UHFFFAOYSA-N 0 0 169.203 0.683 10 0 ACAERN C/C=C\C(=O)OCC(=O)NC(C)C 308310991 573225327 /nfs/dbraw/zinc/22/53/27/573225327.db2.gz RICZZRDWAINYTD-PLNGDYQASA-N 0 0 185.223 0.630 10 0 ACAERN COC(=O)N[C@H]1C=CCC[C@@H]1O 238320651 573225328 /nfs/dbraw/zinc/22/53/28/573225328.db2.gz DORAQLPAWANDCR-BQBZGAKWSA-N 0 0 171.196 0.422 10 0 ACAERN CC(C)CN1CC[C@H](O)CC1=O 259381636 573225331 /nfs/dbraw/zinc/22/53/31/573225331.db2.gz LGXHQDOCZMPARN-QMMMGPOBSA-N 0 0 171.240 0.626 10 0 ACAERN CN(C)c1nc(N)nc(C(F)F)n1 238320542 573225344 /nfs/dbraw/zinc/22/53/44/573225344.db2.gz FAJPSUVDYQQJGV-UHFFFAOYSA-N 0 0 189.169 0.457 10 0 ACAERN C[NH2+][C@H](CO)c1ccnc(F)c1 238309125 573225355 /nfs/dbraw/zinc/22/53/55/573225355.db2.gz ZOMIZHOFHBNDEJ-SSDOTTSWSA-N 0 0 170.187 0.474 10 0 ACAERN CCOc1ccccc1NCNN 258599554 573225544 /nfs/dbraw/zinc/22/55/44/573225544.db2.gz HKBPPZXDYUQTGI-UHFFFAOYSA-N 0 0 181.239 0.918 10 0 ACAERN ONCc1nccs1 82836650 573225547 /nfs/dbraw/zinc/22/55/47/573225547.db2.gz QXRCCZDWCASFLE-UHFFFAOYSA-N 0 0 130.172 0.622 10 0 ACAERN COCC(=O)O[C@@H]1CCC[C@@H]1OC 308311744 573225554 /nfs/dbraw/zinc/22/55/54/573225554.db2.gz SEBKHCFLWQZLQA-JGVFFNPUSA-N 0 0 188.223 0.744 10 0 ACAERN CNC(=O)[C@H](C(=O)OC)C(C)C 258600108 573225598 /nfs/dbraw/zinc/22/55/98/573225598.db2.gz ACENGQCATDBSAI-ZCFIWIBFSA-N 0 0 173.212 0.178 10 0 ACAERN CC[C@@H](C)C(=O)COC(=O)[C@@H](C)O 308312254 573225617 /nfs/dbraw/zinc/22/56/17/573225617.db2.gz SECJQULJZKTDAJ-RNFRBKRXSA-N 0 0 188.223 0.526 10 0 ACAERN CN1CCO[C@H](CNn2cccc2)C1 86005819 573225622 /nfs/dbraw/zinc/22/56/22/573225622.db2.gz PQYNQLVFRIBFQE-SNVBAGLBSA-N 0 0 195.266 0.362 10 0 ACAERN COC(=O)NC[C@H](O)C1CCCC1 308312165 573225633 /nfs/dbraw/zinc/22/56/33/573225633.db2.gz SLTFGCTUCBHBFV-QMMMGPOBSA-N 0 0 187.239 0.894 10 0 ACAERN CC[C@H](C)NC(=O)[C@H](C)N(C)OC 308312552 573225638 /nfs/dbraw/zinc/22/56/38/573225638.db2.gz SIVCAKFSOBSGPM-YUMQZZPRSA-N 0 0 188.271 0.783 10 0 ACAERN CCC(C)(C)NC(=O)CN(C)OC 308311266 573225667 /nfs/dbraw/zinc/22/56/67/573225667.db2.gz 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/nfs/dbraw/zinc/22/57/90/573225790.db2.gz IAJJNAVARVTVPV-UHFFFAOYSA-N 0 0 180.207 0.836 10 0 ACAERN C[C@@H]1CN(C(N)=S)C[C@@H]1C 86012039 573225803 /nfs/dbraw/zinc/22/58/03/573225803.db2.gz WSNAOWJEDMFODH-OLQVQODUSA-N 0 0 158.270 0.818 10 0 ACAERN CCn1c(C(=O)OC)cnc1COC 259384689 573225816 /nfs/dbraw/zinc/22/58/16/573225816.db2.gz PIAGBGNUJRLUMU-UHFFFAOYSA-N 0 0 198.222 0.836 10 0 ACAERN CC[C@H](C)NC(=O)[C@@H](C)N(C)OC 308312550 573225826 /nfs/dbraw/zinc/22/58/26/573225826.db2.gz SIVCAKFSOBSGPM-JGVFFNPUSA-N 0 0 188.271 0.783 10 0 ACAERN Cc1ccncc1[C@@H]([NH3+])CO 82841426 573225838 /nfs/dbraw/zinc/22/58/38/573225838.db2.gz HEYQIHJYSPCZLT-QMMMGPOBSA-N 0 0 152.197 0.382 10 0 ACAERN CC(=O)NCC(=O)OC[C@H]1C[C@H]1C 308311009 573225849 /nfs/dbraw/zinc/22/58/49/573225849.db2.gz RIXIULNQRLHVOU-HTRCEHHLSA-N 0 0 185.223 0.322 10 0 ACAERN CSCC(=O)NCc1cncn1C 308312131 573225854 /nfs/dbraw/zinc/22/58/54/573225854.db2.gz SINKDKMFXSUQTQ-UHFFFAOYSA-N 0 0 199.279 0.399 10 0 ACAERN 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308315059 573230087 /nfs/dbraw/zinc/23/00/87/573230087.db2.gz WAUAGZNSRJZNGE-UHFFFAOYSA-N 0 0 185.202 0.970 10 0 ACAERN CC[C@H]1C[C@@H]1OCCO 238321220 573230137 /nfs/dbraw/zinc/23/01/37/573230137.db2.gz FBUHBMVYAYFVNG-BQBZGAKWSA-N 0 0 130.187 0.794 10 0 ACAERN CC(=O)CCN1CCCC(=O)N1 258599762 573230151 /nfs/dbraw/zinc/23/01/51/573230151.db2.gz UVFKICXSTSQKCN-UHFFFAOYSA-N 0 0 170.212 0.093 10 0 ACAERN CN(C)c1ncc(C(N)=O)s1 238321339 573230154 /nfs/dbraw/zinc/23/01/54/573230154.db2.gz KQZDZPOVMJXTEQ-UHFFFAOYSA-N 0 0 171.225 0.308 10 0 ACAERN CC(C)CCN1NCCC1=O 258599660 573230184 /nfs/dbraw/zinc/23/01/84/573230184.db2.gz USZDMDKLAMJCKZ-UHFFFAOYSA-N 0 0 156.229 0.769 10 0 ACAERN Cc1nonc1[C@@H](C)N(C)O 82845842 573230195 /nfs/dbraw/zinc/23/01/95/573230195.db2.gz ZWJHWBRZGVSGRJ-RXMQYKEDSA-N 0 0 157.173 0.760 10 0 ACAERN NC(=O)CO[C@@H]1CCCCO1 115900304 573230198 /nfs/dbraw/zinc/23/01/98/573230198.db2.gz AIBMLJUMOWQTNN-SSDOTTSWSA-N 0 0 159.185 0.015 10 0 ACAERN CC[C@@H](C)NC(=O)CCOC(C)=O 308313125 573230220 /nfs/dbraw/zinc/23/02/20/573230220.db2.gz SSPQLDOIZWSUPQ-SSDOTTSWSA-N 0 0 187.239 0.854 10 0 ACAERN O=C([O-])[C@@]12CCC[C@@H](C1)[NH2+]2 259386071 573230244 /nfs/dbraw/zinc/23/02/44/573230244.db2.gz HMNSSNZSPADXCJ-CAHLUQPWSA-N 0 0 141.170 0.356 10 0 ACAERN Cc1nc(Cl)nc2c1OCC(=O)N2 115888837 573230250 /nfs/dbraw/zinc/23/02/50/573230250.db2.gz LCISHCJNEGTYHA-UHFFFAOYSA-N 0 0 199.597 0.769 10 0 ACAERN COC(=O)N[C@H]1CNCC(F)(F)C1 238321305 573230252 /nfs/dbraw/zinc/23/02/52/573230252.db2.gz JYZCOTXITOSXAJ-RXMQYKEDSA-N 0 0 194.181 0.340 10 0 ACAERN COc1nc(N)c2n1CCC2 82842078 573230303 /nfs/dbraw/zinc/23/03/03/573230303.db2.gz SSRGIFPYCIRXOF-UHFFFAOYSA-N 0 0 153.185 0.420 10 0 ACAERN CC(C)[C@@H]1C[C@@H](C(=O)[O-])[NH2+]1 258599722 573230321 /nfs/dbraw/zinc/23/03/21/573230321.db2.gz UUHMLRAEKXIGOB-WDSKDSINSA-N 0 0 143.186 0.458 10 0 ACAERN CCONCC(=O)N[C@@H](C)C1CC1 308313614 573230327 /nfs/dbraw/zinc/23/03/27/573230327.db2.gz UQUZHCRQXJWFOV-ZETCQYMHSA-N 0 0 186.255 0.442 10 0 ACAERN 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ACAERN COC(=O)[C@H]1C[C@@H](CC2CC2)NC1=O 215501818 573247366 /nfs/dbraw/zinc/24/73/66/573247366.db2.gz JLTVWGLXEZIQNS-SFYZADRCSA-N 0 0 197.234 0.464 10 0 ACAERN CC(C)(C)[NH2+]CCC(=O)[N-]C#N 86075806 573247374 /nfs/dbraw/zinc/24/73/74/573247374.db2.gz KQNMVLFCGISYIT-UHFFFAOYSA-N 0 0 169.228 0.362 10 0 ACAERN COC(=O)[C@@H]1C[C@H](CC2CC2)NC1=O 215501675 573247391 /nfs/dbraw/zinc/24/73/91/573247391.db2.gz JLTVWGLXEZIQNS-JGVFFNPUSA-N 0 0 197.234 0.464 10 0 ACAERN COC(=O)N[C@@H]1CCC=CO1 238317334 573247392 /nfs/dbraw/zinc/24/73/92/573247392.db2.gz WVGSJNPRDPRWGL-LURJTMIESA-N 0 0 157.169 0.993 10 0 ACAERN COC(=O)[C@@H]1C(=O)NCC[C@H]1C1CC1 215502547 573247404 /nfs/dbraw/zinc/24/74/04/573247404.db2.gz IDRSBBOJSWHEMQ-YUMQZZPRSA-N 0 0 197.234 0.322 10 0 ACAERN CC[C@]1(C(=O)[N-]C#N)CCC[NH2+]C1 86075780 573247420 /nfs/dbraw/zinc/24/74/20/573247420.db2.gz MFCKGSPIHLCQQD-VIFPVBQESA-N 0 0 181.239 0.363 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+][C@H]1C1CCC1 258609583 573247441 /nfs/dbraw/zinc/24/74/41/573247441.db2.gz VSKSKOACBHRTLM-YUMQZZPRSA-N 0 0 169.224 0.849 10 0 ACAERN CC(C)[C@@H]1CC(=O)NC[C@H]1CO 215106244 573247443 /nfs/dbraw/zinc/24/74/43/573247443.db2.gz XKNHOOGPZCHZKM-YUMQZZPRSA-N 0 0 171.240 0.387 10 0 ACAERN COC(=O)CCc1nccc(C)n1 259048526 573247503 /nfs/dbraw/zinc/24/75/03/573247503.db2.gz IVEUBIDMOHZLMG-UHFFFAOYSA-N 0 0 180.207 0.891 10 0 ACAERN [NH3+][C@@H](CCC(=O)[O-])Cc1ncc[nH]1 394077817 573247521 /nfs/dbraw/zinc/24/75/21/573247521.db2.gz VSZGHWCTQJXLFH-LURJTMIESA-N 0 0 183.211 0.144 10 0 ACAERN CC(C)Oc1cnn(CCC(N)=O)c1 308522649 573247524 /nfs/dbraw/zinc/24/75/24/573247524.db2.gz IKDDPRKKFWFSFS-UHFFFAOYSA-N 0 0 197.238 0.546 10 0 ACAERN CC(C)[C@@H]1CC(=O)NC[C@@H]1CO 215106154 573247529 /nfs/dbraw/zinc/24/75/29/573247529.db2.gz XKNHOOGPZCHZKM-SFYZADRCSA-N 0 0 171.240 0.387 10 0 ACAERN N[C@H](C(=O)N1CCCC1)c1ccc[nH]1 259047925 573247533 /nfs/dbraw/zinc/24/75/33/573247533.db2.gz LFWQHTOUEMPPSI-VIFPVBQESA-N 0 0 193.250 0.637 10 0 ACAERN CC(=O)NCCCNc1ccncn1 308523642 573247543 /nfs/dbraw/zinc/24/75/43/573247543.db2.gz PYWFHEVRXVTJQB-UHFFFAOYSA-N 0 0 194.238 0.415 10 0 ACAERN CC[C@H]1NC2(CCCC2)NC1=O 238317607 573247552 /nfs/dbraw/zinc/24/75/52/573247552.db2.gz QKTUMIAPKOGKLE-SSDOTTSWSA-N 0 0 168.240 0.755 10 0 ACAERN C[C@H](O)CCCn1cccc(N)c1=O 379631019 573247553 /nfs/dbraw/zinc/24/75/53/573247553.db2.gz NMPFLUSECRUNIA-QMMMGPOBSA-N 0 0 196.250 0.592 10 0 ACAERN CC1=C(C(N)=O)C(=O)N(C)C(C)(C)C1 238316653 573247594 /nfs/dbraw/zinc/24/75/94/573247594.db2.gz VJMOMJRZHFXUTO-UHFFFAOYSA-N 0 0 196.250 0.429 10 0 ACAERN O=C([O-])[C@H]1CC[NH2+][C@@H]1C1CCC1 258609579 573247599 /nfs/dbraw/zinc/24/75/99/573247599.db2.gz VSKSKOACBHRTLM-JGVFFNPUSA-N 0 0 169.224 0.849 10 0 ACAERN CN(C)c1ccccc(=O)c1O 238316776 573247630 /nfs/dbraw/zinc/24/76/30/573247630.db2.gz PZSYSHQTTSNJFJ-UHFFFAOYSA-N 0 0 165.192 0.818 10 0 ACAERN CC(C)[C@H]1CC(=O)NC[C@@H]1CO 215106197 573247666 /nfs/dbraw/zinc/24/76/66/573247666.db2.gz XKNHOOGPZCHZKM-HTQZYQBOSA-N 0 0 171.240 0.387 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]2[C@H](C(=O)[O-])C[C@H]21 258609428 573247667 /nfs/dbraw/zinc/24/76/67/573247667.db2.gz VPZDOFYGFGTRLN-LXGUWJNJSA-N 0 0 169.224 0.835 10 0 ACAERN CC(C)([NH3+])C(C)(C)C(=O)[N-]C#N 86076048 573247669 /nfs/dbraw/zinc/24/76/69/573247669.db2.gz DYFFKCJINBVCAG-UHFFFAOYSA-N 0 0 169.228 0.347 10 0 ACAERN COC[C@@H](O)CNc1cncc(C)n1 308522714 573247705 /nfs/dbraw/zinc/24/77/05/573247705.db2.gz PMNZICXOMHVQIB-QMMMGPOBSA-N 0 0 197.238 0.204 10 0 ACAERN [NH3+][C@@H]1CCC[C@H]2[C@@H]1C[C@H]2C(=O)[O-] 258609431 573247710 /nfs/dbraw/zinc/24/77/10/573247710.db2.gz VPZDOFYGFGTRLN-RULNZFCNSA-N 0 0 169.224 0.835 10 0 ACAERN COC(=O)C1CC(n2cnc(N)c2)C1 238317258 573247732 /nfs/dbraw/zinc/24/77/32/573247732.db2.gz FFTHSSVRNAPNIP-UHFFFAOYSA-N 0 0 195.222 0.589 10 0 ACAERN Cc1ccncc1C[C@@H]([NH3+])C(=O)[O-] 82872335 573247742 /nfs/dbraw/zinc/24/77/42/573247742.db2.gz NBPAPSKSYBFUAX-MRVPVSSYSA-N 0 0 180.207 0.344 10 0 ACAERN Cc1ccc(C(=O)[C@@H](N)CO)c(C)c1 259047491 573247784 /nfs/dbraw/zinc/24/77/84/573247784.db2.gz BPHDVDPYFDDNEM-JTQLQIEISA-N 0 0 193.246 0.806 10 0 ACAERN COC(C)(C)c1ncnc(N)n1 86075579 573247794 /nfs/dbraw/zinc/24/77/94/573247794.db2.gz RRNZLTJGOGPPAI-UHFFFAOYSA-N 0 0 168.200 0.335 10 0 ACAERN N#C[N-]C(=O)CC[C@@H]1CCC[NH2+]C1 86075762 573247803 /nfs/dbraw/zinc/24/78/03/573247803.db2.gz YCWVRGSVPFXHPA-QMMMGPOBSA-N 0 0 181.239 0.363 10 0 ACAERN CC(C)C[C@@H]1CC(=O)NC[C@@H]1CO 215112493 573251553 /nfs/dbraw/zinc/25/15/53/573251553.db2.gz FCDQKPVLTQHOBO-RKDXNWHRSA-N 0 0 185.267 0.777 10 0 ACAERN COCC(=O)OCc1cccn1C 308328670 573252252 /nfs/dbraw/zinc/25/22/52/573252252.db2.gz HKPRSSQNECWMEP-UHFFFAOYSA-N 0 0 183.207 0.715 10 0 ACAERN Cc1cn(C(=O)N(C)C)nc1N 238317748 573252253 /nfs/dbraw/zinc/25/22/53/573252253.db2.gz AHWDSQQOSDWBEL-UHFFFAOYSA-N 0 0 168.200 0.303 10 0 ACAERN COC(=O)[C@H](F)[C@H](O)C(C)C 258611386 573251584 /nfs/dbraw/zinc/25/15/84/573251584.db2.gz VYFQPHJXYXJABY-PHDIDXHHSA-N 0 0 164.176 0.514 10 0 ACAERN CC[C@H](O)c1nnnn1CC 238318487 573251586 /nfs/dbraw/zinc/25/15/86/573251586.db2.gz KGFKYUIYMJVQSL-YFKPBYRVSA-N 0 0 156.189 0.136 10 0 ACAERN C[C@H](CO)CN(C)C(=O)C1(C)CC1 308326096 573251655 /nfs/dbraw/zinc/25/16/55/573251655.db2.gz GBAFTVYQYCCFTO-QMMMGPOBSA-N 0 0 185.267 0.873 10 0 ACAERN CN(C)c1ccccc1[C@](C)([NH3+])CO 238317745 573251665 /nfs/dbraw/zinc/25/16/65/573251665.db2.gz WBSJFHJOEOKVMG-LLVKDONJSA-N 0 0 194.278 0.919 10 0 ACAERN CCCCN1CCO[C@H](CO)C1=O 259392438 573251678 /nfs/dbraw/zinc/25/16/78/573251678.db2.gz QVSFVYTUCQIGOK-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN CN1C(=O)CNC(=O)c2sccc21 238318472 573251691 /nfs/dbraw/zinc/25/16/91/573251691.db2.gz AXMQMMVAGDJNFX-UHFFFAOYSA-N 0 0 196.231 0.454 10 0 ACAERN CC(C)(C)C[C@@H]1CNC(=O)[C@@H]1CO 215111673 573251699 /nfs/dbraw/zinc/25/16/99/573251699.db2.gz XQMFHESIXRJZAD-HTQZYQBOSA-N 0 0 185.267 0.777 10 0 ACAERN CN(C)C(=S)NC1CSC1 238318336 573251708 /nfs/dbraw/zinc/25/17/08/573251708.db2.gz DBMUGTWUGJMCOH-UHFFFAOYSA-N 0 0 176.310 0.538 10 0 ACAERN CCN1CC[C@@](CO)(C(C)C)C1=O 642883288 573251709 /nfs/dbraw/zinc/25/17/09/573251709.db2.gz OKEMOUSAMXFOHW-SNVBAGLBSA-N 0 0 185.267 0.873 10 0 ACAERN CN=C1NC=C(Cl)S1(=O)=O 258613039 573251717 /nfs/dbraw/zinc/25/17/17/573251717.db2.gz UGHBOEVQGSKKNN-UHFFFAOYSA-N 0 0 180.616 0.028 10 0 ACAERN CC[C@@H](CCO)OC(C)=O 116167118 573251732 /nfs/dbraw/zinc/25/17/32/573251732.db2.gz WYRNHJDEIWWKQO-ZETCQYMHSA-N 0 0 146.186 0.711 10 0 ACAERN CCn1c(CO)nc2ncccc21 222960758 573251795 /nfs/dbraw/zinc/25/17/95/573251795.db2.gz JDUFUQZQMJZDDZ-UHFFFAOYSA-N 0 0 177.207 0.944 10 0 ACAERN CC(C)C[C@H]1CC(=O)NC[C@@H]1CO 215112539 573251799 /nfs/dbraw/zinc/25/17/99/573251799.db2.gz FCDQKPVLTQHOBO-DTWKUNHWSA-N 0 0 185.267 0.777 10 0 ACAERN CNC(=N)Nc1nc(C(C)C)no1 238318841 573251855 /nfs/dbraw/zinc/25/18/55/573251855.db2.gz AYSHVKRQIWOOOK-UHFFFAOYSA-N 0 0 183.215 0.759 10 0 ACAERN C[C@H]1C[C@@](O)(C(F)F)CO1 401848929 573251880 /nfs/dbraw/zinc/25/18/80/573251880.db2.gz VUCLUBBCCKUZJE-NJGYIYPDSA-N 0 0 152.140 0.791 10 0 ACAERN CC(C)c1nnsc1C(=O)NC#N 86077342 573251898 /nfs/dbraw/zinc/25/18/98/573251898.db2.gz DPQNZYWVACAUBW-UHFFFAOYSA-N 0 0 196.235 0.872 10 0 ACAERN Nc1ccc2c(c1)OC[C@@H](O)C2 258488291 573251917 /nfs/dbraw/zinc/25/19/17/573251917.db2.gz JSXLLJCVBJBOQP-QMMMGPOBSA-N 0 0 165.192 0.565 10 0 ACAERN CC[C@@H](C(N)=O)C1(O)CCCC1 238317951 573251934 /nfs/dbraw/zinc/25/19/34/573251934.db2.gz AASGORCJFDYOJR-ZETCQYMHSA-N 0 0 171.240 0.803 10 0 ACAERN Cc1nn(C)c(C)c1C(=O)NC#N 86076871 573251964 /nfs/dbraw/zinc/25/19/64/573251964.db2.gz VYBRWWJCSKZMJJ-UHFFFAOYSA-N 0 0 178.195 0.248 10 0 ACAERN CCc1ccnn1CCO 238318185 573251965 /nfs/dbraw/zinc/25/19/65/573251965.db2.gz QAJYPKDYEYHBLX-UHFFFAOYSA-N 0 0 140.186 0.438 10 0 ACAERN C[C@@H](O)c1cnoc1 116198770 573251968 /nfs/dbraw/zinc/25/19/68/573251968.db2.gz PEGUOUGHXQZULO-SCSAIBSYSA-N 0 0 113.116 0.728 10 0 ACAERN N#CNC(=O)c1ccco1 86077196 573251976 /nfs/dbraw/zinc/25/19/76/573251976.db2.gz LCEAHVUYTCHQED-UHFFFAOYSA-N 0 0 136.110 0.490 10 0 ACAERN CC(C)Cn1[n-]cc(C[NH3+])c1=O 257979896 573251979 /nfs/dbraw/zinc/25/19/79/573251979.db2.gz NLOGNTXPULLXPY-UHFFFAOYSA-N 0 0 169.228 0.703 10 0 ACAERN C[C@@H]1C[C@@](O)(C(F)F)CO1 401848931 573251997 /nfs/dbraw/zinc/25/19/97/573251997.db2.gz VUCLUBBCCKUZJE-XINAWCOVSA-N 0 0 152.140 0.791 10 0 ACAERN Cc1ccnc(C(N)=O)c1C 116173405 573252001 /nfs/dbraw/zinc/25/20/01/573252001.db2.gz IVWFPGYPIXURMK-UHFFFAOYSA-N 0 0 150.181 0.797 10 0 ACAERN CC(C)(C)[C@H]1CNC(=O)C[C@@H]1CO 215112122 573252010 /nfs/dbraw/zinc/25/20/10/573252010.db2.gz NKFALJLBUSDRGM-SFYZADRCSA-N 0 0 185.267 0.777 10 0 ACAERN CNC(=[NH2+])Nc1cccc(C(=O)[O-])c1 238318826 573252014 /nfs/dbraw/zinc/25/20/14/573252014.db2.gz LTUYIFLYJWQYDU-UHFFFAOYSA-N 0 0 193.206 0.951 10 0 ACAERN Nc1cncc(C(=O)NCCCF)n1 308529706 573252051 /nfs/dbraw/zinc/25/20/51/573252051.db2.gz JVYOAIDXQQECFW-UHFFFAOYSA-N 0 0 198.201 0.148 10 0 ACAERN CO[C@@H](C)Cc1ncc(CO)cn1 129187696 573252071 /nfs/dbraw/zinc/25/20/71/573252071.db2.gz XIBMLUYEPBSORI-ZETCQYMHSA-N 0 0 182.223 0.546 10 0 ACAERN CNC(=O)NCCc1cc[nH]c1 258611613 573252073 /nfs/dbraw/zinc/25/20/73/573252073.db2.gz AZQQVGGOEDUJLW-UHFFFAOYSA-N 0 0 167.212 0.486 10 0 ACAERN CC(C)(C)c1c[nH]c(C(N)=O)n1 259054798 573252098 /nfs/dbraw/zinc/25/20/98/573252098.db2.gz IZKGIALSQAOAJB-UHFFFAOYSA-N 0 0 167.212 0.806 10 0 ACAERN CCOC[C@]1(O)CO[C@@H](C)C1 401842522 573252116 /nfs/dbraw/zinc/25/21/16/573252116.db2.gz SJDATYICEOSIOT-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN COCC(=O)O[C@@H](COC)C(C)C 308327803 573252147 /nfs/dbraw/zinc/25/21/47/573252147.db2.gz GRPXZBZJIHDLBD-QMMMGPOBSA-N 0 0 190.239 0.847 10 0 ACAERN COCC(=O)O[C@H](COC)C(C)C 308327802 573252158 /nfs/dbraw/zinc/25/21/58/573252158.db2.gz GRPXZBZJIHDLBD-MRVPVSSYSA-N 0 0 190.239 0.847 10 0 ACAERN CCOC[C@@]1(O)CO[C@H](C)C1 401842513 573252160 /nfs/dbraw/zinc/25/21/60/573252160.db2.gz SJDATYICEOSIOT-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN N#CNC(=O)c1ccc(Cl)cn1 86076967 573252161 /nfs/dbraw/zinc/25/21/61/573252161.db2.gz OEQJDNXHLHJWFM-UHFFFAOYSA-N 0 0 181.582 0.946 10 0 ACAERN CCOC(=O)CNC1CC(F)(F)C1 308328634 573252183 /nfs/dbraw/zinc/25/21/83/573252183.db2.gz HJESFKJESPBUEC-UHFFFAOYSA-N 0 0 193.193 0.937 10 0 ACAERN O=C1NC(=O)c2c(CCO)cccc21 116137614 573252195 /nfs/dbraw/zinc/25/21/95/573252195.db2.gz BRONALLIAIBEPV-UHFFFAOYSA-N 0 0 191.186 0.105 10 0 ACAERN CO[C@H](C)Cc1nccc(CO)n1 129187002 573252212 /nfs/dbraw/zinc/25/22/12/573252212.db2.gz XSKLPROZVIGMOL-SSDOTTSWSA-N 0 0 182.223 0.546 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1[NH2+]Cc1ccccn1 259391673 573252215 /nfs/dbraw/zinc/25/22/15/573252215.db2.gz WYERVBDUXRYETG-RKDXNWHRSA-N 0 0 192.218 0.644 10 0 ACAERN Cn1nnc(C[C@@H](O)CCC2CC2)n1 394429705 573252241 /nfs/dbraw/zinc/25/22/41/573252241.db2.gz DMYQBFBBTVVNDW-QMMMGPOBSA-N 0 0 196.254 0.304 10 0 ACAERN CC[C@H](CCO)OC(C)=O 116167120 573252248 /nfs/dbraw/zinc/25/22/48/573252248.db2.gz WYRNHJDEIWWKQO-SSDOTTSWSA-N 0 0 146.186 0.711 10 0 ACAERN Cn1c(CO)nnc1[C@@H]1CC1(C)C 236073801 573271073 /nfs/dbraw/zinc/27/10/73/573271073.db2.gz ZOQWIUALZGREPM-LURJTMIESA-N 0 0 181.239 0.821 10 0 ACAERN COCc1cc(NN)ccn1 86135638 573271083 /nfs/dbraw/zinc/27/10/83/573271083.db2.gz CVZKFYCJTBLEMT-UHFFFAOYSA-N 0 0 153.185 0.514 10 0 ACAERN CC(C)(C)OCCNc1n[nH]c(N)n1 308535685 573271095 /nfs/dbraw/zinc/27/10/95/573271095.db2.gz ISSRZYLNWGPMLH-UHFFFAOYSA-N 0 0 199.258 0.614 10 0 ACAERN C[C@H]([NH3+])c1cnc(CCO)o1 258274969 573271162 /nfs/dbraw/zinc/27/11/62/573271162.db2.gz YBFQCPGDGMMTQI-YFKPBYRVSA-N 0 0 156.185 0.229 10 0 ACAERN C[C@@H]1COC[C@H]1[N@H+](C)CC(=O)[O-] 687953749 573271199 /nfs/dbraw/zinc/27/11/99/573271199.db2.gz PTCXDMAPSLJJJL-RNFRBKRXSA-N 0 0 173.212 0.038 10 0 ACAERN CCn1cc(OC[NH2+]C)cn1 258269018 573271224 /nfs/dbraw/zinc/27/12/24/573271224.db2.gz BETIXNYYXSJNJT-UHFFFAOYSA-N 0 0 155.201 0.459 10 0 ACAERN Cn1cc([C@@H](O)[C@@H](O)C(C)(C)C)cn1 236070658 573271231 /nfs/dbraw/zinc/27/12/31/573271231.db2.gz BWXHRCDRDBLYAF-RKDXNWHRSA-N 0 0 198.266 0.861 10 0 ACAERN N#CCCCCCS(N)(=O)=O 385225958 573271240 /nfs/dbraw/zinc/27/12/40/573271240.db2.gz MNJHGRPRZPNXIR-UHFFFAOYSA-N 0 0 176.241 0.359 10 0 ACAERN c1cc(CNCc2nnco2)co1 308337279 573271243 /nfs/dbraw/zinc/27/12/43/573271243.db2.gz OSQGUNGWNHXRDE-UHFFFAOYSA-N 0 0 179.179 0.952 10 0 ACAERN Cn1cc(C[C@@H](O)C(C)(C)O)cn1 236074958 573271244 /nfs/dbraw/zinc/27/12/44/573271244.db2.gz MUAJKHGUYJGYAM-MRVPVSSYSA-N 0 0 184.239 0.094 10 0 ACAERN CN(C)c1ccc([C@H]2CNC(=O)C2)o1 238329766 573271259 /nfs/dbraw/zinc/27/12/59/573271259.db2.gz WJQWOVYFFGOFMH-SSDOTTSWSA-N 0 0 194.234 0.949 10 0 ACAERN COC(=O)[C@@H]1C=C[C@@H](NC(C)=O)CC1 238330005 573271290 /nfs/dbraw/zinc/27/12/90/573271290.db2.gz OANXMLIELYUPMA-RKDXNWHRSA-N 0 0 197.234 0.630 10 0 ACAERN [NH3+]CCC(=O)c1ccc([O-])cc1C=O 257987030 573271313 /nfs/dbraw/zinc/27/13/13/573271313.db2.gz FGNBVCHKOBYGKD-UHFFFAOYSA-N 0 0 193.202 0.736 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]CCc2ncsc21 74238080 573271329 /nfs/dbraw/zinc/27/13/29/573271329.db2.gz PVYIYWMSNORQQX-LURJTMIESA-N 0 0 198.247 0.805 10 0 ACAERN CC(C)C[C@@H]1C[C@@H](C(=O)[O-])[NH2+]1 258615637 573271338 /nfs/dbraw/zinc/27/13/38/573271338.db2.gz WDVPPYLPVFUXAH-RQJHMYQMSA-N 0 0 157.213 0.848 10 0 ACAERN COC(=N)NC(=O)NC1CCCC1 142422067 573271359 /nfs/dbraw/zinc/27/13/59/573271359.db2.gz LNXKLRASJXYHSD-UHFFFAOYSA-N 0 0 185.227 0.809 10 0 ACAERN CNc1nnc(NCC2CC2)o1 238328787 573271432 /nfs/dbraw/zinc/27/14/32/573271432.db2.gz XPEQSGBPUMWJBC-UHFFFAOYSA-N 0 0 168.200 0.933 10 0 ACAERN CO[C@@H]1CC[C@](OC)([C@@H](C)O)O1 238329507 573271438 /nfs/dbraw/zinc/27/14/38/573271438.db2.gz MYSPXJBVOAXJPI-GJMOJQLCSA-N 0 0 176.212 0.493 10 0 ACAERN Cn1cc([C@@H](O)[C@H](O)C(C)(C)C)cn1 236070677 573271466 /nfs/dbraw/zinc/27/14/66/573271466.db2.gz BWXHRCDRDBLYAF-BDAKNGLRSA-N 0 0 198.266 0.861 10 0 ACAERN CC[NH2+]Cc1coc(C(=O)[O-])n1 257987174 573271473 /nfs/dbraw/zinc/27/14/73/573271473.db2.gz BDYCOHFZYLERAZ-UHFFFAOYSA-N 0 0 170.168 0.482 10 0 ACAERN C[C@](O)(C1CC1)C(F)(F)CN 258617347 573271501 /nfs/dbraw/zinc/27/15/01/573271501.db2.gz WKPRSEIVLNGFHG-LURJTMIESA-N 0 0 165.183 0.741 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@H+](C)CC(=O)[O-] 687953750 573271505 /nfs/dbraw/zinc/27/15/05/573271505.db2.gz PTCXDMAPSLJJJL-RQJHMYQMSA-N 0 0 173.212 0.038 10 0 ACAERN CC(C)[C@H](CO)Nc1nncs1 86126463 573271529 /nfs/dbraw/zinc/27/15/29/573271529.db2.gz SXGNGKUNCUWTRI-LURJTMIESA-N 0 0 187.268 0.967 10 0 ACAERN CC(=O)[C@H]1CN[C@H](CC(C)C)C(=O)N1 74237940 573271542 /nfs/dbraw/zinc/27/15/42/573271542.db2.gz CVEPICZWBVEELT-RKDXNWHRSA-N 0 0 198.266 0.078 10 0 ACAERN Cc1nc2n(c1C=O)CCCN2 259064206 573271552 /nfs/dbraw/zinc/27/15/52/573271552.db2.gz DXBMTVBTFODBCT-UHFFFAOYSA-N 0 0 165.196 0.820 10 0 ACAERN COC(=O)N[C@H](CO)C(C)C 86129326 573271569 /nfs/dbraw/zinc/27/15/69/573271569.db2.gz VBIUJCILOLTEBU-ZCFIWIBFSA-N 0 0 161.201 0.359 10 0 ACAERN CC(C)[C@@H](CO)Nc1ncns1 86126409 573271576 /nfs/dbraw/zinc/27/15/76/573271576.db2.gz JFAFAQLSGOSSQJ-ZCFIWIBFSA-N 0 0 187.268 0.967 10 0 ACAERN COC[C@@H]([C@H](C)O)N(Cl)Cl 238329632 573271596 /nfs/dbraw/zinc/27/15/96/573271596.db2.gz DCDLMKAPKVVBEZ-WHFBIAKZSA-N 0 0 188.054 0.992 10 0 ACAERN CCC(=O)CN1CCN(C2CC2)CC1 50179964 573271613 /nfs/dbraw/zinc/27/16/13/573271613.db2.gz GGHPHMBWTYKYBQ-UHFFFAOYSA-N 0 0 196.294 0.746 10 0 ACAERN C=C(C(=O)OC)N(C)C(C)=O 142425912 573271616 /nfs/dbraw/zinc/27/16/16/573271616.db2.gz YKWFIUKNAPFTEF-UHFFFAOYSA-N 0 0 157.169 0.151 10 0 ACAERN NOC[C@H]1COc2ccc(O)cc21 258269488 573271619 /nfs/dbraw/zinc/27/16/19/573271619.db2.gz YXSJBJPEEFWOJH-ZCFIWIBFSA-N 0 0 181.191 0.759 10 0 ACAERN Cc1c[nH]c2ncn(C)c(=O)c12 105641053 573271627 /nfs/dbraw/zinc/27/16/27/573271627.db2.gz CIRSHTDJICHDIL-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN OCCc1nc(C[C@@H]2CCOC2)no1 257987265 573271652 /nfs/dbraw/zinc/27/16/52/573271652.db2.gz LKBWTMSAZVIMSO-ZETCQYMHSA-N 0 0 198.222 0.183 10 0 ACAERN CC(=O)[C@@H]1CN[C@H](CC(C)C)C(=O)N1 74237938 573271657 /nfs/dbraw/zinc/27/16/57/573271657.db2.gz CVEPICZWBVEELT-BDAKNGLRSA-N 0 0 198.266 0.078 10 0 ACAERN C[C@@H]1CCC(=O)[C@@H](C)N1 142424011 573271687 /nfs/dbraw/zinc/27/16/87/573271687.db2.gz SZKYJGRAVJWKNC-PHDIDXHHSA-N 0 0 127.187 0.716 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](C(C)C)N1 258617339 573271702 /nfs/dbraw/zinc/27/17/02/573271702.db2.gz WKKBWEWHAZAIDE-BQBZGAKWSA-N 0 0 157.213 0.546 10 0 ACAERN CC(C)[C@@H](CO)N1C(=O)C[C@H](C)C1=O 86131068 573271708 /nfs/dbraw/zinc/27/17/08/573271708.db2.gz DWYLZBAXFULMMN-JGVFFNPUSA-N 0 0 199.250 0.398 10 0 ACAERN CC1(C)N[C@]2(CCCOC2)CNC1=O 74237838 573272348 /nfs/dbraw/zinc/27/23/48/573272348.db2.gz GVJPGIOQLKZKMN-SNVBAGLBSA-N 0 0 198.266 0.034 10 0 ACAERN CNC(=O)[C@H]1CCCC[C@@H]1NC(C)=O 238328600 573272356 /nfs/dbraw/zinc/27/23/56/573272356.db2.gz RRDQKZJLIZPCOM-IUCAKERBSA-N 0 0 198.266 0.427 10 0 ACAERN NNc1ccnc(Cn2ccnc2)c1 86135535 573272376 /nfs/dbraw/zinc/27/23/76/573272376.db2.gz ILPBEZCBUZNJFF-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN CNc1cc(=O)nc(N(C)C)[nH]1 238329907 573272377 /nfs/dbraw/zinc/27/23/77/573272377.db2.gz DIPZYFBZDKRDNO-UHFFFAOYSA-N 0 0 168.200 0.290 10 0 ACAERN CCc1nc(NC(C)=O)c(C(N)=O)[nH]1 238329453 573272397 /nfs/dbraw/zinc/27/23/97/573272397.db2.gz VXJOPHGSENXGSA-UHFFFAOYSA-N 0 0 196.210 0.029 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1cccc(F)c1 74236494 573271775 /nfs/dbraw/zinc/27/17/75/573271775.db2.gz MOTTWIORYVJUGV-SFYZADRCSA-N 0 0 199.181 0.271 10 0 ACAERN CO[C@@H](C)Cc1noc([C@@H](C)O)n1 129249715 573271785 /nfs/dbraw/zinc/27/17/85/573271785.db2.gz FCZYFEAFEGVYKA-NTSWFWBYSA-N 0 0 186.211 0.700 10 0 ACAERN c1c[nH]c(=NN2CCOCC2)cn1 105663202 573271796 /nfs/dbraw/zinc/27/17/96/573271796.db2.gz JWIOJBXKBCDLEJ-UHFFFAOYSA-N 0 0 180.211 0.136 10 0 ACAERN CCc1nc2nc(N)ncc2[nH]1 257984756 573271832 /nfs/dbraw/zinc/27/18/32/573271832.db2.gz KAIIMMFUILFIDX-UHFFFAOYSA-N 0 0 163.184 0.498 10 0 ACAERN CN1c2ccccc2N[C@H](N)[C@@H]1N 238330204 573271863 /nfs/dbraw/zinc/27/18/63/573271863.db2.gz DDKDECJKJRWLAY-DTWKUNHWSA-N 0 0 178.239 0.118 10 0 ACAERN NNc1ccnc(Cn2cncn2)c1 86135534 573271873 /nfs/dbraw/zinc/27/18/73/573271873.db2.gz KVJHFJVSYJVSTL-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN CCC(=O)CN1CCCC[C@H]1C(N)=O 50180409 573271901 /nfs/dbraw/zinc/27/19/01/573271901.db2.gz LFAILKIGDQBLFM-VIFPVBQESA-N 0 0 198.266 0.305 10 0 ACAERN CCOCc1cn(C)cn1 257987108 573271914 /nfs/dbraw/zinc/27/19/14/573271914.db2.gz BDRSENZRINJVOY-UHFFFAOYSA-N 0 0 140.186 0.957 10 0 ACAERN CN1CC(=S)NC1=S 238329016 573271957 /nfs/dbraw/zinc/27/19/57/573271957.db2.gz HGCKESWMPBGMPJ-UHFFFAOYSA-N 0 0 146.240 0.134 10 0 ACAERN COCCCc1nc(CO)co1 257987033 573271966 /nfs/dbraw/zinc/27/19/66/573271966.db2.gz LHCMSAYZONMKMD-UHFFFAOYSA-N 0 0 171.196 0.746 10 0 ACAERN COC(=O)[C@@H]1CC(C)(C)[C@H]1CC(N)=O 238329439 573271971 /nfs/dbraw/zinc/27/19/71/573271971.db2.gz OIAUOIXWPTUIRF-RQJHMYQMSA-N 0 0 199.250 0.697 10 0 ACAERN CC(=O)CC[C@H]1CCC(=O)N1C 238329370 573271997 /nfs/dbraw/zinc/27/19/97/573271997.db2.gz QYWYLKQSAFNXJZ-QMMMGPOBSA-N 0 0 169.224 0.976 10 0 ACAERN C[C@H]([NH3+])Oc1cnoc1 258272550 573272006 /nfs/dbraw/zinc/27/20/06/573272006.db2.gz BIKPIUVAFJHGMG-SCSAIBSYSA-N 0 0 128.131 0.358 10 0 ACAERN CNc1cc(N)n(C)c2nnc(N)c1-2 238329415 573272045 /nfs/dbraw/zinc/27/20/45/573272045.db2.gz OLQBMXUGOUWTAP-UHFFFAOYSA-N 0 0 192.226 0.126 10 0 ACAERN C[C@]1(N2C[C@H](O)CC2=O)CCCOC1 235752519 573272066 /nfs/dbraw/zinc/27/20/66/573272066.db2.gz MBKXOPJSDBXWKR-SCZZXKLOSA-N 0 0 199.250 0.149 10 0 ACAERN CC1=CC(=O)N([C@@H](CO)C(C)C)C1=O 86131057 573272074 /nfs/dbraw/zinc/27/20/74/573272074.db2.gz KVJGNAHMYSCKED-QMMMGPOBSA-N 0 0 197.234 0.318 10 0 ACAERN C[C@@](C[NH3+])(C(=O)[O-])C(F)(F)F 258615658 573272076 /nfs/dbraw/zinc/27/20/76/573272076.db2.gz WEAHNCDEILSRCQ-SCSAIBSYSA-N 0 0 171.118 0.598 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])c1cc(O)ccc1O 257986995 573272114 /nfs/dbraw/zinc/27/21/14/573272114.db2.gz FFCACBXHAPUPCN-SSDOTTSWSA-N 0 0 197.190 0.225 10 0 ACAERN CNC(=O)c1ccoc1N 257987225 573272126 /nfs/dbraw/zinc/27/21/26/573272126.db2.gz XOMKPSRBNPDRBL-UHFFFAOYSA-N 0 0 140.142 0.221 10 0 ACAERN C[N@@H+]1CC(C)(C)[C@@H]1C(=O)[O-] 238329809 573272210 /nfs/dbraw/zinc/27/22/10/573272210.db2.gz HXNVUABYXPERHK-YFKPBYRVSA-N 0 0 143.186 0.411 10 0 ACAERN COC(=O)[C@](C)(O)c1cnn(C)c1C 259605553 573272225 /nfs/dbraw/zinc/27/22/25/573272225.db2.gz GSRJKEILNLTMEF-SECBINFHSA-N 0 0 198.222 0.109 10 0 ACAERN CC(C)NC(=O)[C@@H](C)Oc1cn[nH]c1 308535359 573272232 /nfs/dbraw/zinc/27/22/32/573272232.db2.gz LDVLXWWCYYRNBS-SSDOTTSWSA-N 0 0 197.238 0.702 10 0 ACAERN CN(C)C(=O)CCCNCC(F)F 147582793 573272260 /nfs/dbraw/zinc/27/22/60/573272260.db2.gz XKASGMYYHZPRTQ-UHFFFAOYSA-N 0 0 194.225 0.710 10 0 ACAERN NNC[C@@H](CO)c1ccccc1 258617287 573272346 /nfs/dbraw/zinc/27/23/46/573272346.db2.gz WJRATXWUINRQLD-VIFPVBQESA-N 0 0 166.224 0.226 10 0 ACAERN CCO[C@@H]1C[C@@H]1[C@@H](O)c1cn(C)nn1 689905845 573274040 /nfs/dbraw/zinc/27/40/40/573274040.db2.gz HSGBIFYJTMCSFT-NBEYISGCSA-N 0 0 197.238 0.274 10 0 ACAERN CN(C)Cc1[nH]cnc1C=O 238328807 573274047 /nfs/dbraw/zinc/27/40/47/573274047.db2.gz VZNNOFHFISZMKI-UHFFFAOYSA-N 0 0 153.185 0.284 10 0 ACAERN C[S@@](=O)c1cccnc1C=O 142443210 573274055 /nfs/dbraw/zinc/27/40/55/573274055.db2.gz OKBPEBCHNWNISK-NSHDSACASA-N 0 0 169.205 0.632 10 0 ACAERN CC(C)[C@H](CO)Nc1ccncn1 86126487 573274060 /nfs/dbraw/zinc/27/40/60/573274060.db2.gz BFNMYZBIARLKSI-QMMMGPOBSA-N 0 0 181.239 0.905 10 0 ACAERN OC[C@@]1(O)CCC2(CC2)C1 142490193 573274085 /nfs/dbraw/zinc/27/40/85/573274085.db2.gz BTEMGHFEYVOZIN-MRVPVSSYSA-N 0 0 142.198 0.674 10 0 ACAERN CO[C@@H]1CC[C@](C)(C(=O)CO)O1 238329405 573274107 /nfs/dbraw/zinc/27/41/07/573274107.db2.gz YDAKUESDKAXIJD-JGVFFNPUSA-N 0 0 174.196 0.089 10 0 ACAERN CO[C@@H]1CC[C@H](O)C1(OC)OC 238328872 573274115 /nfs/dbraw/zinc/27/41/15/573274115.db2.gz NLXYZENKQHUUCH-NKWVEPMBSA-N 0 0 176.212 0.145 10 0 ACAERN CNOCC1CCOCC1 258617283 573274123 /nfs/dbraw/zinc/27/41/23/573274123.db2.gz WJOYYZJLPRCNGA-UHFFFAOYSA-N 0 0 145.202 0.564 10 0 ACAERN C[N@@H+]1C[C@H]2CC(=O)C[C@@H](C1)C2C(=O)[O-] 257988348 573274144 /nfs/dbraw/zinc/27/41/44/573274144.db2.gz FDELQRNOVQLMLS-AVSFMBPQSA-N 0 0 197.234 0.228 10 0 ACAERN Cc1cc(C(C)C)nc([C@@H](N)CO)n1 259063334 573273370 /nfs/dbraw/zinc/27/33/70/573273370.db2.gz KFPKWIRDHCJDJP-QMMMGPOBSA-N 0 0 195.266 0.901 10 0 ACAERN COc1cc(C=O)c(CCO)cc1O 257989337 573273379 /nfs/dbraw/zinc/27/33/79/573273379.db2.gz FLITVNIGPNSGTO-UHFFFAOYSA-N 0 0 196.202 0.748 10 0 ACAERN C[C@H](CO)N(C)c1cccnc1N 123942202 573273415 /nfs/dbraw/zinc/27/34/15/573273415.db2.gz SXQNPSFRHTYWDF-SSDOTTSWSA-N 0 0 181.239 0.481 10 0 ACAERN C[C@H](O)CCCOc1cnn(C)c1 308339334 573273437 /nfs/dbraw/zinc/27/34/37/573273437.db2.gz PYLJEJPRVSNQIX-QMMMGPOBSA-N 0 0 184.239 0.960 10 0 ACAERN Cc1nc2c(s1)[C@@H](C(=O)[O-])C[NH2+]C2 74238055 573273451 /nfs/dbraw/zinc/27/34/51/573273451.db2.gz GPUOYKYKMUWKQZ-YFKPBYRVSA-N 0 0 198.247 0.723 10 0 ACAERN C[C@@](O)(C1CC1)C(F)(F)CN 258617349 573273479 /nfs/dbraw/zinc/27/34/79/573273479.db2.gz WKPRSEIVLNGFHG-ZCFIWIBFSA-N 0 0 165.183 0.741 10 0 ACAERN CN(C)c1ccc([C@@H]2CNC(=O)C2)o1 238329023 573273516 /nfs/dbraw/zinc/27/35/16/573273516.db2.gz WJQWOVYFFGOFMH-ZETCQYMHSA-N 0 0 194.234 0.949 10 0 ACAERN COC(=O)[C@H]1CC[C@H](C)C[C@@H]1O 238329358 573273525 /nfs/dbraw/zinc/27/35/25/573273525.db2.gz PBKFWYSVDHUAAO-FXQIFTODSA-N 0 0 172.224 0.957 10 0 ACAERN OC[C@]1(O)CCC2(CC2)C1 142490392 573273560 /nfs/dbraw/zinc/27/35/60/573273560.db2.gz BTEMGHFEYVOZIN-QMMMGPOBSA-N 0 0 142.198 0.674 10 0 ACAERN CC(C)[NH2+]Cc1cnn(C)c1C(=O)[O-] 257987275 573273586 /nfs/dbraw/zinc/27/35/86/573273586.db2.gz XPSIDFJKBYJGGG-UHFFFAOYSA-N 0 0 197.238 0.616 10 0 ACAERN NOC[C@@H]1COc2ccc(O)cc21 258269483 573273592 /nfs/dbraw/zinc/27/35/92/573273592.db2.gz YXSJBJPEEFWOJH-LURJTMIESA-N 0 0 181.191 0.759 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1cccc(F)c1 74236495 573273623 /nfs/dbraw/zinc/27/36/23/573273623.db2.gz MOTTWIORYVJUGV-HTQZYQBOSA-N 0 0 199.181 0.271 10 0 ACAERN NNC[C@H](CO)c1ccccc1 258617284 573273684 /nfs/dbraw/zinc/27/36/84/573273684.db2.gz WJRATXWUINRQLD-SECBINFHSA-N 0 0 166.224 0.226 10 0 ACAERN OCC1(c2cccnc2)COC1 258615374 573273699 /nfs/dbraw/zinc/27/36/99/573273699.db2.gz PQLKULOOIHQSPK-UHFFFAOYSA-N 0 0 165.192 0.342 10 0 ACAERN COC(=O)[C@H]1CC[C@@]12CCNC2=O 238328987 573273805 /nfs/dbraw/zinc/27/38/05/573273805.db2.gz SJRUVONIIUOGID-HZGVNTEJSA-N 0 0 183.207 0.076 10 0 ACAERN CCC(=O)CN1CCN(C(C)C)CC1 50179833 573273825 /nfs/dbraw/zinc/27/38/25/573273825.db2.gz JJXHAHRCOZKNPX-UHFFFAOYSA-N 0 0 198.310 0.992 10 0 ACAERN COC(=O)[C@@H]1CC(C)=NN1C(C)=O 238329564 573273826 /nfs/dbraw/zinc/27/38/26/573273826.db2.gz DYZNUQFOKOSSOQ-ZETCQYMHSA-N 0 0 184.195 0.156 10 0 ACAERN CCN1CCC[C@H]1c1nc(N)no1 257987240 573273839 /nfs/dbraw/zinc/27/38/39/573273839.db2.gz LJVCHCYYSNFVNX-LURJTMIESA-N 0 0 182.227 0.809 10 0 ACAERN CCC(=O)CN1CCC[C@@H]1C(=O)NC 50180542 573273856 /nfs/dbraw/zinc/27/38/56/573273856.db2.gz GOWJOGKTRRYENZ-SECBINFHSA-N 0 0 198.266 0.176 10 0 ACAERN CN1C(=O)N(C(C)(C)C)C[C@@H]1CO 238329677 573273885 /nfs/dbraw/zinc/27/38/85/573273885.db2.gz RGKQLPGHESWMGL-SSDOTTSWSA-N 0 0 186.255 0.513 10 0 ACAERN COC(=O)[C@H]1C[C@@H](C(C)C)N1 258617340 573273895 /nfs/dbraw/zinc/27/38/95/573273895.db2.gz WKKBWEWHAZAIDE-NKWVEPMBSA-N 0 0 157.213 0.546 10 0 ACAERN CCC(=O)CN(C)CCOC 50179932 573273908 /nfs/dbraw/zinc/27/39/08/573273908.db2.gz FGPWTQUWXMRCNO-UHFFFAOYSA-N 0 0 159.229 0.544 10 0 ACAERN CCC[C@H](C)NC(=O)COCCO 393579727 573273932 /nfs/dbraw/zinc/27/39/32/573273932.db2.gz CZPODSNSKDCVOC-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN Nc1nc(F)c(Cl)c(F)n1 142423452 573273946 /nfs/dbraw/zinc/27/39/46/573273946.db2.gz ZAEMYZTXWOISPV-UHFFFAOYSA-N 0 0 165.530 0.990 10 0 ACAERN COC[C@@H]([C@@H](C)O)N(Cl)Cl 238329596 573273981 /nfs/dbraw/zinc/27/39/81/573273981.db2.gz DCDLMKAPKVVBEZ-UHNVWZDZSA-N 0 0 188.054 0.992 10 0 ACAERN COc1ncnc2c1nc(C)n2C 105643030 573274164 /nfs/dbraw/zinc/27/41/64/573274164.db2.gz RHHOMVZDFOPOIO-UHFFFAOYSA-N 0 0 178.195 0.680 10 0 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573274431 /nfs/dbraw/zinc/27/44/31/573274431.db2.gz HSGBIFYJTMCSFT-VDAHYXPESA-N 0 0 197.238 0.274 10 0 ACAERN CC(C)[C@H](CO)Nc1ncns1 86126410 573274443 /nfs/dbraw/zinc/27/44/43/573274443.db2.gz JFAFAQLSGOSSQJ-LURJTMIESA-N 0 0 187.268 0.967 10 0 ACAERN CC(C)[C@H](CO)N1C(=O)CCC1=O 86131041 573274471 /nfs/dbraw/zinc/27/44/71/573274471.db2.gz XLYKDNOTDMGWRA-ZETCQYMHSA-N 0 0 185.223 0.152 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2ncns2)N1 74239582 573274497 /nfs/dbraw/zinc/27/44/97/573274497.db2.gz CZEGTKKJGZDTHN-CAHLUQPWSA-N 0 0 197.263 0.920 10 0 ACAERN CCN1C(=O)N[C@@H]2CCC[C@@H]2C1=O 82919099 573274518 /nfs/dbraw/zinc/27/45/18/573274518.db2.gz VAXLAZQNYGGXLS-NKWVEPMBSA-N 0 0 182.223 0.727 10 0 ACAERN CC(C)[C@H](CO)N1C(=O)[C@H]2C[C@H]2C1=O 86131052 573274530 /nfs/dbraw/zinc/27/45/30/573274530.db2.gz CFFUBPKXSWJDAZ-RNJXMRFFSA-N 0 0 197.234 0.008 10 0 ACAERN OCc1cc2c(c(F)c1O)OCO2 257986947 573274531 /nfs/dbraw/zinc/27/45/31/573274531.db2.gz FDLAGKXFIDVLOU-UHFFFAOYSA-N 0 0 186.138 0.752 10 0 ACAERN CONCc1ccc(OCCO)cc1 257987006 573274535 /nfs/dbraw/zinc/27/45/35/573274535.db2.gz FFUCZIARKBBMDB-UHFFFAOYSA-N 0 0 197.234 0.709 10 0 ACAERN CO[C@H](C)Cc1noc([C@@H](C)O)n1 129249906 573274570 /nfs/dbraw/zinc/27/45/70/573274570.db2.gz FCZYFEAFEGVYKA-PHDIDXHHSA-N 0 0 186.211 0.700 10 0 ACAERN COCCC(=O)c1c(C)cnn1C 393580074 573274573 /nfs/dbraw/zinc/27/45/73/573274573.db2.gz GAEXXSWKMVHDFH-UHFFFAOYSA-N 0 0 182.223 0.948 10 0 ACAERN CC[C@@H](N)c1nn2c(C)nnc2s1 74239514 573274604 /nfs/dbraw/zinc/27/46/04/573274604.db2.gz HNQDEZNJJDATNB-RXMQYKEDSA-N 0 0 197.267 0.904 10 0 ACAERN CCC(=O)CN(C)CC(=O)NC1CC1 50180442 573274636 /nfs/dbraw/zinc/27/46/36/573274636.db2.gz MTHLCGVCHAMLMJ-UHFFFAOYSA-N 0 0 198.266 0.176 10 0 ACAERN Nc1nc([C@@H]2CC(=O)CCN2)cs1 74239549 573274643 /nfs/dbraw/zinc/27/46/43/573274643.db2.gz SPZDOCQRMGGOOT-LURJTMIESA-N 0 0 197.263 0.719 10 0 ACAERN O=C1N[C@@H]2CCC[C@H]2C(=O)N1C1CC1 82919104 573274646 /nfs/dbraw/zinc/27/46/46/573274646.db2.gz ZTAAAHODEFFHSK-HTQZYQBOSA-N 0 0 194.234 0.869 10 0 ACAERN CCOC(=O)[C@@H](O)c1cn(CC)cn1 308535389 573274653 /nfs/dbraw/zinc/27/46/53/573274653.db2.gz LGHZESGIWHAVNO-QMMMGPOBSA-N 0 0 198.222 0.500 10 0 ACAERN Cc1cc(Cn2occc2=O)no1 306231747 573274659 /nfs/dbraw/zinc/27/46/59/573274659.db2.gz BZTPHTSTWARRCN-UHFFFAOYSA-N 0 0 180.163 0.786 10 0 ACAERN Nc1csc([C@@H]2CC(=O)CCN2)n1 74239544 573274675 /nfs/dbraw/zinc/27/46/75/573274675.db2.gz YVTUBDITBTXHQV-LURJTMIESA-N 0 0 197.263 0.719 10 0 ACAERN CN1CCC[N@@H+]2C=CCC(C(=O)[O-])=C12 105692521 573274698 /nfs/dbraw/zinc/27/46/98/573274698.db2.gz NBMJNQYCLMNCIL-UHFFFAOYSA-N 0 0 194.234 0.838 10 0 ACAERN CN1CC[N@@H+]2C=CCC(C(=O)[O-])=C12 105709083 573274729 /nfs/dbraw/zinc/27/47/29/573274729.db2.gz VQQISXNZGOKVGN-UHFFFAOYSA-N 0 0 180.207 0.447 10 0 ACAERN CC(C)n1nc(N)c(CCO)c1N 257989369 573274760 /nfs/dbraw/zinc/27/47/60/573274760.db2.gz VXVLYZYAGSGMLA-UHFFFAOYSA-N 0 0 184.243 0.163 10 0 ACAERN O=C1N[C@H](C2CCCC2)CN1CCO 258618495 573274771 /nfs/dbraw/zinc/27/47/71/573274771.db2.gz BJESUAJMRUMTAS-VIFPVBQESA-N 0 0 198.266 0.563 10 0 ACAERN CCC(=O)CN(CC)CC(=O)NC 50180332 573274775 /nfs/dbraw/zinc/27/47/75/573274775.db2.gz GQMYTWPJAPAWJV-UHFFFAOYSA-N 0 0 186.255 0.033 10 0 ACAERN Cn1cnc([C@@H](NN)C2CC2)c1 236096526 573274787 /nfs/dbraw/zinc/27/47/87/573274787.db2.gz LQFSFHRIMWJECS-QMMMGPOBSA-N 0 0 166.228 0.335 10 0 ACAERN Cn1cc([C@H](O)[C@@H](O)C2CC2)cn1 236095884 573274798 /nfs/dbraw/zinc/27/47/98/573274798.db2.gz VUOUPDRLZLNDOK-IUCAKERBSA-N 0 0 182.223 0.224 10 0 ACAERN OCCc1nc(C[C@H]2CCOC2)no1 257987263 573274808 /nfs/dbraw/zinc/27/48/08/573274808.db2.gz LKBWTMSAZVIMSO-SSDOTTSWSA-N 0 0 198.222 0.183 10 0 ACAERN O=C1CC2(CCCC2)ON1 258617407 573274813 /nfs/dbraw/zinc/27/48/13/573274813.db2.gz WMDJEGKCWWPFIJ-UHFFFAOYSA-N 0 0 141.170 0.751 10 0 ACAERN CNC(=O)[C@H]1C[C@@H](C)CCC1=O 238331199 573274862 /nfs/dbraw/zinc/27/48/62/573274862.db2.gz WFHBBGPSXXRJRI-BQBZGAKWSA-N 0 0 169.224 0.738 10 0 ACAERN CO[C@@H]1CN[C@H](C(F)(F)F)CN1 238330718 573274885 /nfs/dbraw/zinc/27/48/85/573274885.db2.gz GTGUKWFVJMVMKS-CRCLSJGQSA-N 0 0 184.161 0.083 10 0 ACAERN COCC/C=C/CO 238331552 573276307 /nfs/dbraw/zinc/27/63/07/573276307.db2.gz YIDZCLRGQGDKDE-NSCUHMNNSA-N 0 0 116.160 0.571 10 0 ACAERN CC[NH2+]Cc1cc(C(=O)[O-])sn1 257991963 573276340 /nfs/dbraw/zinc/27/63/40/573276340.db2.gz XZLNZCPNLOVYPI-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN CC1=NN(CCO)C(=O)C1C 116396550 573276373 /nfs/dbraw/zinc/27/63/73/573276373.db2.gz SGHCWOMOUYINHB-UHFFFAOYSA-N 0 0 156.185 0.198 10 0 ACAERN CC[C@@H](N)c1nc([C@@H]2CCOC2)no1 74240144 573276376 /nfs/dbraw/zinc/27/63/76/573276376.db2.gz BKQNSDYBBNORRU-RNFRBKRXSA-N 0 0 197.238 0.983 10 0 ACAERN CC[C@H]1Nc2c(c(C)nn2C)NC1=O 86160385 573276420 /nfs/dbraw/zinc/27/64/20/573276420.db2.gz OYHXDMMGEWHVKT-ZCFIWIBFSA-N 0 0 194.238 0.871 10 0 ACAERN NOCc1ccc(OCCO)cc1 257991365 573276430 /nfs/dbraw/zinc/27/64/30/573276430.db2.gz FPFDAFMQPGANLL-UHFFFAOYSA-N 0 0 183.207 0.448 10 0 ACAERN Nc1[nH]ccc1C(=O)N1CCOCC1 257991798 573276452 /nfs/dbraw/zinc/27/64/52/573276452.db2.gz XXUBCZJYYAXFDC-UHFFFAOYSA-N 0 0 195.222 0.069 10 0 ACAERN CC(C)NC(=O)c1snnc1N 257989768 573276467 /nfs/dbraw/zinc/27/64/67/573276467.db2.gz XUWPCYOHDNASQQ-UHFFFAOYSA-N 0 0 186.240 0.259 10 0 ACAERN O=Cc1cn2cccc(O)c2n1 258617359 573276473 /nfs/dbraw/zinc/27/64/73/573276473.db2.gz WKXLAUUPQHGKTI-UHFFFAOYSA-N 0 0 162.148 0.852 10 0 ACAERN CC(C)c1cn[nH]c(=O)c1N 257990435 573276501 /nfs/dbraw/zinc/27/65/01/573276501.db2.gz PKBFNXPIVKVESH-UHFFFAOYSA-N 0 0 153.185 0.888 10 0 ACAERN CC[C@H](O)COC[C@@H]1CCOC1 50182234 573276979 /nfs/dbraw/zinc/27/69/79/573276979.db2.gz INTCGFBZOMZGCS-BDAKNGLRSA-N 0 0 174.240 0.810 10 0 ACAERN CSC[C@@H](C(=O)[O-])[C@H]1CC[NH2+]C1 257991628 573276982 /nfs/dbraw/zinc/27/69/82/573276982.db2.gz DHUFWBUSKXBQHT-NKWVEPMBSA-N 0 0 189.280 0.660 10 0 ACAERN Nc1cc(C[C@@H]2CCCO2)n[nH]c1=O 257990416 573276986 /nfs/dbraw/zinc/27/69/86/573276986.db2.gz PJNJQACTXLLTDX-ZETCQYMHSA-N 0 0 195.222 0.486 10 0 ACAERN Cc1nn(C)c2c1nc(N)n2C1CC1 86160300 573276507 /nfs/dbraw/zinc/27/65/07/573276507.db2.gz CBINLLNRRFPBHV-UHFFFAOYSA-N 0 0 191.238 0.995 10 0 ACAERN C[C@@H]1N[C@@H](c2ccsn2)CNC1=O 74239565 573276510 /nfs/dbraw/zinc/27/65/10/573276510.db2.gz MWEKMGVTZQYTFK-CAHLUQPWSA-N 0 0 197.263 0.292 10 0 ACAERN [NH3+][C@@H]1CCCC[C@H]1c1n[nH]c(=O)[n-]1 82919223 573276511 /nfs/dbraw/zinc/27/65/11/573276511.db2.gz BXPURNCZJFZUQR-PHDIDXHHSA-N 0 0 182.227 0.083 10 0 ACAERN Cc1cccn2nc(CCO)nc12 257990912 573276561 /nfs/dbraw/zinc/27/65/61/573276561.db2.gz OPLJZBKEGRNXFX-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN CC[C@@H]1[C@@H](CC(=O)OC)CC(=O)N1C 259605573 573276562 /nfs/dbraw/zinc/27/65/62/573276562.db2.gz GSUKDIJKCYDLGX-HTQZYQBOSA-N 0 0 199.250 0.806 10 0 ACAERN [NH3+][C@H]1CCCC[C@H]1c1n[nH]c(=O)[n-]1 82919222 573276564 /nfs/dbraw/zinc/27/65/64/573276564.db2.gz BXPURNCZJFZUQR-RITPCOANSA-N 0 0 182.227 0.083 10 0 ACAERN Cc1nnc([C@H]2CC(=O)CCN2)s1 74239542 573276577 /nfs/dbraw/zinc/27/65/77/573276577.db2.gz AAHFWXBGKQNOPZ-SSDOTTSWSA-N 0 0 197.263 0.840 10 0 ACAERN Cc1nn(C)c2c1NC(=O)C[C@H](C)N2 86160382 573276613 /nfs/dbraw/zinc/27/66/13/573276613.db2.gz DFOXANYFGCYGDS-YFKPBYRVSA-N 0 0 194.238 0.871 10 0 ACAERN C[N@@H+]1CC=CC[C@@H]1CO 238331004 573276621 /nfs/dbraw/zinc/27/66/21/573276621.db2.gz FTWYQZDCLJWHAR-SSDOTTSWSA-N 0 0 127.187 0.239 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2cocn2)CC[NH2+]1 74242641 573276634 /nfs/dbraw/zinc/27/66/34/573276634.db2.gz ROQANSNCZNJFDA-NKWVEPMBSA-N 0 0 196.206 0.595 10 0 ACAERN CC[C@H](O)COC[C@H]1CCOC1 50182236 573276658 /nfs/dbraw/zinc/27/66/58/573276658.db2.gz INTCGFBZOMZGCS-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN CO[C@@H]1NC[C@@H](OC)[NH2+][C@@H]1C(C)C 238330649 573276685 /nfs/dbraw/zinc/27/66/85/573276685.db2.gz GLISPOXTYYBTDJ-HLTSFMKQSA-N 0 0 188.271 0.149 10 0 ACAERN C[C@H]1N[C@@H](c2ccsn2)CNC1=O 74239564 573276691 /nfs/dbraw/zinc/27/66/91/573276691.db2.gz MWEKMGVTZQYTFK-IYSWYEEDSA-N 0 0 197.263 0.292 10 0 ACAERN Cn1cnc([C@@H](O)c2ccn(C)n2)c1 236100068 573276697 /nfs/dbraw/zinc/27/66/97/573276697.db2.gz QDQBNKYQGQLOPT-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN Cc1cnc(-n2[nH]c(N)cc2=O)s1 74242255 573276714 /nfs/dbraw/zinc/27/67/14/573276714.db2.gz XLVFLXNCLSQSDO-UHFFFAOYSA-N 0 0 196.235 0.460 10 0 ACAERN Cc1noc2c1CC[NH2+][C@@H]2CC(=O)[O-] 74242615 573276748 /nfs/dbraw/zinc/27/67/48/573276748.db2.gz XYAOMWNLPXCNGP-SSDOTTSWSA-N 0 0 196.206 0.645 10 0 ACAERN COCCn1c(N)nc2cnccc21 86159565 573276752 /nfs/dbraw/zinc/27/67/52/573276752.db2.gz UVRUSZLYDLHCLY-UHFFFAOYSA-N 0 0 192.222 0.660 10 0 ACAERN CC[C@H](N)c1nc([C@H]2CCOC2)no1 74240146 573276770 /nfs/dbraw/zinc/27/67/70/573276770.db2.gz BKQNSDYBBNORRU-BQBZGAKWSA-N 0 0 197.238 0.983 10 0 ACAERN Cn1ccnc1Cn1cnc(C=O)c1 236076980 573276775 /nfs/dbraw/zinc/27/67/75/573276775.db2.gz ZTSFFHZXLPZJMW-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN NOCC1(O)CCSCC1 258617375 573276853 /nfs/dbraw/zinc/27/68/53/573276853.db2.gz WLKNBBNFEOSMRH-UHFFFAOYSA-N 0 0 163.242 0.135 10 0 ACAERN Cn1cnc([C@@H](O)c2cnn(C)c2)c1 236100216 573276873 /nfs/dbraw/zinc/27/68/73/573276873.db2.gz JYEVUOJAVVJQJO-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN NOC[C@H]1Cc2cc(O)ccc2N1 258275825 573276894 /nfs/dbraw/zinc/27/68/94/573276894.db2.gz ZGVUXAGTHOVJGT-SSDOTTSWSA-N 0 0 180.207 0.619 10 0 ACAERN O=C1N[C@H]2CCC[C@H]2C(=O)N1C1CC1 82919106 573276912 /nfs/dbraw/zinc/27/69/12/573276912.db2.gz ZTAAAHODEFFHSK-SFYZADRCSA-N 0 0 194.234 0.869 10 0 ACAERN CCc1nn(C)c2c1NC(=O)CN2 86161151 573276915 /nfs/dbraw/zinc/27/69/15/573276915.db2.gz ODAQFSPDTZFECZ-UHFFFAOYSA-N 0 0 180.211 0.347 10 0 ACAERN OCCCc1nc2cccc(O)n2n1 257990374 573276932 /nfs/dbraw/zinc/27/69/32/573276932.db2.gz PISVQYNWJAWBEP-UHFFFAOYSA-N 0 0 193.206 0.360 10 0 ACAERN COC(=O)[C@H]1CCCn2cncc21 258276517 573276937 /nfs/dbraw/zinc/27/69/37/573276937.db2.gz NBYSBTFFSXOSJU-ZETCQYMHSA-N 0 0 180.207 0.934 10 0 ACAERN Cc1nn(C)c2c1NC(=O)CCN2 86160372 573276963 /nfs/dbraw/zinc/27/69/63/573276963.db2.gz GWOJRACVLXUMQL-UHFFFAOYSA-N 0 0 180.211 0.483 10 0 ACAERN CNc1nc2cc(C)nc(C)n2n1 238324925 573291435 /nfs/dbraw/zinc/29/14/35/573291435.db2.gz ZWWAGHKQDZXQQH-UHFFFAOYSA-N 0 0 177.211 0.783 10 0 ACAERN CC[C@H]1C(=O)NC(=O)C[C@@]1(C)COC 86191981 573291452 /nfs/dbraw/zinc/29/14/52/573291452.db2.gz VEZUPPWRVIBCFH-XVKPBYJWSA-N 0 0 199.250 0.712 10 0 ACAERN Cn1cc(CC2=C[C@H](O)CCC2)nn1 236114971 573291454 /nfs/dbraw/zinc/29/14/54/573291454.db2.gz WAEUSVCEROJVLA-SNVBAGLBSA-N 0 0 193.250 0.829 10 0 ACAERN NCC(=O)c1cccc(CO)c1O 257994952 573291467 /nfs/dbraw/zinc/29/14/67/573291467.db2.gz LEENJKRGLYXKQW-UHFFFAOYSA-N 0 0 181.191 0.026 10 0 ACAERN O[C@@H]1CCCOCOC1 116522019 573291488 /nfs/dbraw/zinc/29/14/88/573291488.db2.gz NQFXARFEVQYRDW-ZCFIWIBFSA-N 0 0 132.159 0.132 10 0 ACAERN CCC[C@H](C)[C@@H](NN)c1c[nH]nc1N 233352197 573291526 /nfs/dbraw/zinc/29/15/26/573291526.db2.gz BJEQBOAEBLFPBF-POYBYMJQSA-N 0 0 197.286 0.933 10 0 ACAERN CC[C@@H]1C(=O)NC(=O)C[C@]12CCOC2 86191908 573291537 /nfs/dbraw/zinc/29/15/37/573291537.db2.gz CGTBBFMZIOHMJZ-XCBNKYQSSA-N 0 0 197.234 0.466 10 0 ACAERN CC(O)=C(C)C(=O)[C@@H]1CCCO1 258622554 573291569 /nfs/dbraw/zinc/29/15/69/573291569.db2.gz WWPVEGURIUHHEI-SVRRBLITSA-N 0 0 170.208 0.960 10 0 ACAERN COC(=O)Nc1cc(CO)on1 197028155 573291592 /nfs/dbraw/zinc/29/15/92/573291592.db2.gz NPIKXCHMBDDJHT-UHFFFAOYSA-N 0 0 172.140 0.345 10 0 ACAERN COC[C@@H](Cc1cccs1)NN 168106824 573291625 /nfs/dbraw/zinc/29/16/25/573291625.db2.gz VLKQICZNIPFIDB-SSDOTTSWSA-N 0 0 186.280 0.769 10 0 ACAERN COC(=O)n1c(C)c[nH]c1=O 238324917 573291636 /nfs/dbraw/zinc/29/16/36/573291636.db2.gz WMZJAPYJTXWEHB-UHFFFAOYSA-N 0 0 156.141 0.099 10 0 ACAERN C[C@H](F)[C@@H](N)C(F)F 211639222 573291732 /nfs/dbraw/zinc/29/17/32/573291732.db2.gz CCFVNWCPKZZOES-STHAYSLISA-N 0 0 127.109 0.937 10 0 ACAERN CC(C)[C@H](CO)C(=O)NC1CC1 258621746 573291745 /nfs/dbraw/zinc/29/17/45/573291745.db2.gz CFFMPVYKSYSFOB-QMMMGPOBSA-N 0 0 171.240 0.530 10 0 ACAERN Cc1nc(CS(C)(=O)=O)c[nH]1 258282176 573291784 /nfs/dbraw/zinc/29/17/84/573291784.db2.gz UAVNYZPNMLPZEN-UHFFFAOYSA-N 0 0 174.225 0.263 10 0 ACAERN Cn1cc(Oc2ncc[nH]c2=O)cn1 236118572 573291797 /nfs/dbraw/zinc/29/17/97/573291797.db2.gz YUPUDTXIEQEAEG-UHFFFAOYSA-N 0 0 192.178 0.296 10 0 ACAERN Cn1cc(C[C@@H](O)C2CCC2)nn1 236113344 573291838 /nfs/dbraw/zinc/29/18/38/573291838.db2.gz LWWSEVHWWIURLM-SECBINFHSA-N 0 0 181.239 0.519 10 0 ACAERN CC[C@H]1C(=O)NC(=O)C[C@@]12CCOC2 86191907 573291840 /nfs/dbraw/zinc/29/18/40/573291840.db2.gz CGTBBFMZIOHMJZ-OIBJUYFYSA-N 0 0 197.234 0.466 10 0 ACAERN [O-][n+]1ccccc1CCCO 223965910 573291888 /nfs/dbraw/zinc/29/18/88/573291888.db2.gz DLUKXHUUCYHWRZ-UHFFFAOYSA-N 0 0 153.181 0.245 10 0 ACAERN Cn1nnc(CC(=O)C2(C)CC2)n1 236114710 573291892 /nfs/dbraw/zinc/29/18/92/573291892.db2.gz MZMZRHAFTWOMLQ-UHFFFAOYSA-N 0 0 180.211 0.122 10 0 ACAERN CC(C)CC(=O)C1(CO)COC1 259070982 573291935 /nfs/dbraw/zinc/29/19/35/573291935.db2.gz HBTHPQZNDZNAJV-UHFFFAOYSA-N 0 0 172.224 0.611 10 0 ACAERN CCc1cnn2c(N)nc(C)nc12 238325634 573291984 /nfs/dbraw/zinc/29/19/84/573291984.db2.gz IWSNIDIQGWQEHV-UHFFFAOYSA-N 0 0 177.211 0.577 10 0 ACAERN CC[C@@H]1C(=O)NC(=O)C[C@@]1(C)COC 86191980 573292017 /nfs/dbraw/zinc/29/20/17/573292017.db2.gz VEZUPPWRVIBCFH-XCBNKYQSSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)[C@H]1CCC[C@H]1NC#N 238325768 573292022 /nfs/dbraw/zinc/29/20/22/573292022.db2.gz MLUUJYYQQWXOBF-NKWVEPMBSA-N 0 0 168.196 0.399 10 0 ACAERN COC(=S)NC(=O)N(C)C 238325703 573294876 /nfs/dbraw/zinc/29/48/76/573294876.db2.gz FPVFIPUBTWVIEP-UHFFFAOYSA-N 0 0 162.214 0.189 10 0 ACAERN COC(=O)c1c[nH]c(C)c(O)c1=O 223105752 573294894 /nfs/dbraw/zinc/29/48/94/573294894.db2.gz FZTQOGYRUCOHIW-UHFFFAOYSA-N 0 0 183.163 0.176 10 0 ACAERN O=C([O-])/C=C\C[C@H]1CC[NH2+]C1 257996859 573294923 /nfs/dbraw/zinc/29/49/23/573294923.db2.gz ADLLLCITHKBULY-YYHMEYGGSA-N 0 0 155.197 0.627 10 0 ACAERN O=C([O-])/C=C\C[C@@H]1CC[NH2+]C1 257996858 573294972 /nfs/dbraw/zinc/29/49/72/573294972.db2.gz ADLLLCITHKBULY-BYXPXVBTSA-N 0 0 155.197 0.627 10 0 ACAERN O=C([O-])[C@H]1C[C@H](C2CCOCC2)C[NH2+]1 258283905 573294318 /nfs/dbraw/zinc/29/43/18/573294318.db2.gz SRVIFZWXQFFTOX-DTWKUNHWSA-N 0 0 199.250 0.476 10 0 ACAERN CC(C)[C@@H](CO)C(=O)NC1CC1 258621743 573294320 /nfs/dbraw/zinc/29/43/20/573294320.db2.gz CFFMPVYKSYSFOB-MRVPVSSYSA-N 0 0 171.240 0.530 10 0 ACAERN CC(=O)CSC1COC1 86195467 573294322 /nfs/dbraw/zinc/29/43/22/573294322.db2.gz AWHJFHGRABFORE-UHFFFAOYSA-N 0 0 146.211 0.707 10 0 ACAERN COC(=S)NC(=O)N1CCCC1 238325719 573294327 /nfs/dbraw/zinc/29/43/27/573294327.db2.gz YNXGDQSJDRJXMS-UHFFFAOYSA-N 0 0 188.252 0.723 10 0 ACAERN CCCOC(=O)[C@@]1(OC)CCOC1 393581822 573294331 /nfs/dbraw/zinc/29/43/31/573294331.db2.gz JDRSGUZHWALTRJ-SECBINFHSA-N 0 0 188.223 0.745 10 0 ACAERN CCc1ccc(OC)c[n+]1[O-] 116580635 573294339 /nfs/dbraw/zinc/29/43/39/573294339.db2.gz ATOJTUMZVNPYCP-UHFFFAOYSA-N 0 0 153.181 0.891 10 0 ACAERN COc1cccc(-n2ncc(N)n2)c1 74274815 573294343 /nfs/dbraw/zinc/29/43/43/573294343.db2.gz RIUOWPRFQFBTSF-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN CNC(=O)/N=c1/cccccc1OC 238335293 573294354 /nfs/dbraw/zinc/29/43/54/573294354.db2.gz VMDLJRUWAMTTFM-WQLSENKSSA-N 0 0 192.218 0.935 10 0 ACAERN NN[C@H](N)c1c[nH]c2ccccc12 259406997 573294377 /nfs/dbraw/zinc/29/43/77/573294377.db2.gz MAMSWUYFCWIPRK-VIFPVBQESA-N 0 0 176.223 0.589 10 0 ACAERN CCSC(=O)c1cncc(N)n1 257998404 573294418 /nfs/dbraw/zinc/29/44/18/573294418.db2.gz YQRYDFCNWBKPNX-UHFFFAOYSA-N 0 0 183.236 0.952 10 0 ACAERN Cc1cc(-n2ccc(C)n2)nc(N)n1 74276006 573294419 /nfs/dbraw/zinc/29/44/19/573294419.db2.gz ZJBVQPWDXKTJLK-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1nn(C)c(SC2COC2)c1N 86194865 573294422 /nfs/dbraw/zinc/29/44/22/573294422.db2.gz HKOYKZGNMPOJFG-UHFFFAOYSA-N 0 0 199.279 0.802 10 0 ACAERN COC(=O)[C@@H](O)c1cc(Cl)no1 238325267 573294482 /nfs/dbraw/zinc/29/44/82/573294482.db2.gz ISHUFXJKOPBIBX-YFKPBYRVSA-N 0 0 191.570 0.534 10 0 ACAERN CN1CC(=O)N=C1c1ccn(C)n1 236114709 573294485 /nfs/dbraw/zinc/29/44/85/573294485.db2.gz JYSZRFVUUTVFAH-UHFFFAOYSA-N 0 0 178.195 0.526 10 0 ACAERN CN1Cc2c(ncn2C)NC1=O 238324973 573294496 /nfs/dbraw/zinc/29/44/96/573294496.db2.gz PFQRTBYCDFJFRO-UHFFFAOYSA-N 0 0 166.184 0.397 10 0 ACAERN OCCC[C@H](CO)Nc1cnccn1 308541944 573294568 /nfs/dbraw/zinc/29/45/68/573294568.db2.gz KLYSZDMDRCYGJU-MRVPVSSYSA-N 0 0 197.238 0.022 10 0 ACAERN CO[C@@H](C(N)=O)[C@H]1C=CCCC1 238335192 573294587 /nfs/dbraw/zinc/29/45/87/573294587.db2.gz WAUGZKFOFFGXOY-JGVFFNPUSA-N 0 0 169.224 0.843 10 0 ACAERN C=CC[NH2+][C@H](C(=C)C)C(=O)[O-] 158915976 573294632 /nfs/dbraw/zinc/29/46/32/573294632.db2.gz CHEORIZURCYFJZ-SSDOTTSWSA-N 0 0 155.197 0.791 10 0 ACAERN CSCC[C@@H]1N[C@H](C)CNC1=O 74276736 573294640 /nfs/dbraw/zinc/29/46/40/573294640.db2.gz CBFXUWIJWILHSI-RQJHMYQMSA-N 0 0 188.296 0.216 10 0 ACAERN Nc1noc([C@H](N)c2ccccc2)n1 74274662 573294653 /nfs/dbraw/zinc/29/46/53/573294653.db2.gz OUAOZPFRTJMDEB-SSDOTTSWSA-N 0 0 190.206 0.700 10 0 ACAERN Cc1ccccc1NCNN 258622807 573294659 /nfs/dbraw/zinc/29/46/59/573294659.db2.gz JTTTZNRJRYPBLS-UHFFFAOYSA-N 0 0 151.213 0.828 10 0 ACAERN C[NH2+][C@H](c1cc[nH]c1)[C@H]1C[C@H]1C(=O)[O-] 259408566 573294669 /nfs/dbraw/zinc/29/46/69/573294669.db2.gz MZXUYJHVXNACFK-DJLDLDEBSA-N 0 0 194.234 0.996 10 0 ACAERN Cn1cc(CC2=C[C@@H](O)CCC2)nn1 236114867 573294731 /nfs/dbraw/zinc/29/47/31/573294731.db2.gz WAEUSVCEROJVLA-JTQLQIEISA-N 0 0 193.250 0.829 10 0 ACAERN Cn1nnc(CC(=O)[C@@H]2CC2(C)C)n1 236118082 573294741 /nfs/dbraw/zinc/29/47/41/573294741.db2.gz DQRKZMFNXMDFCB-LURJTMIESA-N 0 0 194.238 0.368 10 0 ACAERN CCCOC(=O)[C@]1(OC)CCOC1 393581823 573294810 /nfs/dbraw/zinc/29/48/10/573294810.db2.gz JDRSGUZHWALTRJ-VIFPVBQESA-N 0 0 188.223 0.745 10 0 ACAERN Cn1cc(C[C@@H](O)c2ccco2)nn1 236116888 573294812 /nfs/dbraw/zinc/29/48/12/573294812.db2.gz XKQMBSJXXDAMGL-MRVPVSSYSA-N 0 0 193.206 0.684 10 0 ACAERN NOCc1cc2c(cc1O)OCCO2 257996740 573294814 /nfs/dbraw/zinc/29/48/14/573294814.db2.gz GCWTWHVDDCOQGH-UHFFFAOYSA-N 0 0 197.190 0.554 10 0 ACAERN NO[C@H](CO)c1cccc(O)c1 258622600 573294849 /nfs/dbraw/zinc/29/48/49/573294849.db2.gz WXDNMTDCFOJRDQ-MRVPVSSYSA-N 0 0 169.180 0.316 10 0 ACAERN C[C@@H]1CC(=O)C[C@H](c2ccncn2)N1 74272806 573294853 /nfs/dbraw/zinc/29/48/53/573294853.db2.gz DXBVMTBQSUKQPB-GMSGAONNSA-N 0 0 191.234 0.859 10 0 ACAERN Cc1cc(-c2nc([C@H](C)O)no2)n[nH]1 716691227 573295627 /nfs/dbraw/zinc/29/56/27/573295627.db2.gz FXCLYKXIFYWIMN-YFKPBYRVSA-N 0 0 194.194 0.821 10 0 ACAERN Nc1noc([C@@H](N)c2ccccc2)n1 74274659 573295688 /nfs/dbraw/zinc/29/56/88/573295688.db2.gz OUAOZPFRTJMDEB-ZETCQYMHSA-N 0 0 190.206 0.700 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](C2CCOCC2)C[NH2+]1 258283910 573295737 /nfs/dbraw/zinc/29/57/37/573295737.db2.gz SRVIFZWXQFFTOX-RKDXNWHRSA-N 0 0 199.250 0.476 10 0 ACAERN O=C1CN=C(CC(F)(F)F)N1 236115187 573295753 /nfs/dbraw/zinc/29/57/53/573295753.db2.gz BCHQEHBRTMQRBY-UHFFFAOYSA-N 0 0 166.102 0.467 10 0 ACAERN CCn1cnnc1-c1cc(C)[nH]n1 716688568 573295754 /nfs/dbraw/zinc/29/57/54/573295754.db2.gz GFVCWBTUXQRLMV-UHFFFAOYSA-N 0 0 177.211 0.997 10 0 ACAERN Cc1cc(=O)n(CC[NH+](C)C)[n-]1 116604641 573295798 /nfs/dbraw/zinc/29/57/98/573295798.db2.gz LBFHVYYMLJXZMR-UHFFFAOYSA-N 0 0 169.228 0.459 10 0 ACAERN Nc1cccc2nnc(CCCO)n12 257995129 573295828 /nfs/dbraw/zinc/29/58/28/573295828.db2.gz OXTVWMPWTNIFMG-UHFFFAOYSA-N 0 0 192.222 0.236 10 0 ACAERN COc1ccccc1-n1ncc(N)n1 74274813 573295830 /nfs/dbraw/zinc/29/58/30/573295830.db2.gz LUWDOGJXVIJLLS-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN Cc1n[nH]cc1Cc1n[nH]cc1C=O 74274666 573295865 /nfs/dbraw/zinc/29/58/65/573295865.db2.gz NPTPNFJKEGLQBS-UHFFFAOYSA-N 0 0 190.206 0.845 10 0 ACAERN COC(=O)[C@@H](c1[nH]cnc1C)N(C)C 259407273 573295876 /nfs/dbraw/zinc/29/58/76/573295876.db2.gz KHZWYEQRWXAEMP-MRVPVSSYSA-N 0 0 197.238 0.494 10 0 ACAERN CNC(=O)c1[nH]c(=S)n(C)c1C 238335420 573295895 /nfs/dbraw/zinc/29/58/95/573295895.db2.gz UTXBUUSPCIAMOL-UHFFFAOYSA-N 0 0 185.252 0.751 10 0 ACAERN CSCC[C@H](CC[NH3+])C(=O)[O-] 132376231 573295932 /nfs/dbraw/zinc/29/59/32/573295932.db2.gz FUCLKHUFGLBFHV-LURJTMIESA-N 0 0 177.269 0.789 10 0 ACAERN Cc1ccc(C=O)c(C(=O)CN)c1 257996959 573295945 /nfs/dbraw/zinc/29/59/45/573295945.db2.gz LHQNPWKRLQLAGN-UHFFFAOYSA-N 0 0 177.203 0.949 10 0 ACAERN Cn1ccc(-c2nc(N)no2)cc1=O 236114662 573295969 /nfs/dbraw/zinc/29/59/69/573295969.db2.gz HVXVZZVUFQDDFF-UHFFFAOYSA-N 0 0 192.178 0.018 10 0 ACAERN NNC1(C2CCC2)COC1 259070179 573295977 /nfs/dbraw/zinc/29/59/77/573295977.db2.gz KOZSTMWDIMHVSO-UHFFFAOYSA-N 0 0 142.202 0.019 10 0 ACAERN COC(=O)C1=C(O)[C@H](C)C1 238336208 573295990 /nfs/dbraw/zinc/29/59/90/573295990.db2.gz XADWGCIGTGTZFF-UHNVWZDZSA-N 0 0 142.154 0.385 10 0 ACAERN Cc1nc(N)c(C)o1 106066615 573295997 /nfs/dbraw/zinc/29/59/97/573295997.db2.gz VCAUTEPTGWVXCG-UHFFFAOYSA-N 0 0 112.132 0.874 10 0 ACAERN CN1CCCC=C(C(=O)[O-])NC1=[NH2+] 238336713 573295998 /nfs/dbraw/zinc/29/59/98/573295998.db2.gz REKIHEYWDRHPQI-UHFFFAOYSA-N 0 0 183.211 0.205 10 0 ACAERN COc1cccc(CCO)c1O 257997146 573296023 /nfs/dbraw/zinc/29/60/23/573296023.db2.gz LMMZSCTXTKEPLI-UHFFFAOYSA-N 0 0 168.192 0.936 10 0 ACAERN O=C([O-])c1cc(C[NH2+]C2CC2)[nH]n1 257996591 573296033 /nfs/dbraw/zinc/29/60/33/573296033.db2.gz YPCVBTDQDIZQTL-UHFFFAOYSA-N 0 0 181.195 0.360 10 0 ACAERN CC#CCC[NH2+][C@H](C)CC(=O)[O-] 125724138 573296048 /nfs/dbraw/zinc/29/60/48/573296048.db2.gz CSUUCQZPUPVMEN-MRVPVSSYSA-N 0 0 169.224 0.853 10 0 ACAERN NO[C@@H](CO)c1cccc(O)c1 258622604 573296050 /nfs/dbraw/zinc/29/60/50/573296050.db2.gz WXDNMTDCFOJRDQ-QMMMGPOBSA-N 0 0 169.180 0.316 10 0 ACAERN CC(=O)Cc1nc(CCCO)no1 257998061 573296083 /nfs/dbraw/zinc/29/60/83/573296083.db2.gz LZKMXSRCVCRYEC-UHFFFAOYSA-N 0 0 184.195 0.126 10 0 ACAERN OCCC[C@@H](CO)Nc1cnccn1 308541946 573296090 /nfs/dbraw/zinc/29/60/90/573296090.db2.gz KLYSZDMDRCYGJU-QMMMGPOBSA-N 0 0 197.238 0.022 10 0 ACAERN Cc1cccn2c(=O)c(C=O)cnc12 116576085 573296118 /nfs/dbraw/zinc/29/61/18/573296118.db2.gz YUIUVYRLYQXJGK-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/30/29/31/573302931.db2.gz XEGJTNASSZZEQI-UHFFFAOYSA-N 0 0 195.222 0.219 10 0 ACAERN CC[C@@H](O)C(=O)N1CCCC1 77951681 573302988 /nfs/dbraw/zinc/30/29/88/573302988.db2.gz GRURFFHZMSJBTL-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN NC(=O)C1=C(N)S[C@H]2CCCC[C@@H]12 106487137 573302993 /nfs/dbraw/zinc/30/29/93/573302993.db2.gz AGIIPUVKJXWBRR-RITPCOANSA-N 0 0 198.291 0.948 10 0 ACAERN Cc1nc([C@@H]2COCCN2N)co1 74299700 573303014 /nfs/dbraw/zinc/30/30/14/573303014.db2.gz YCXPGXQXISZXDT-QMMMGPOBSA-N 0 0 183.211 0.230 10 0 ACAERN CNC(=O)c1cc(=O)c(OC)c[nH]1 238338784 573303017 /nfs/dbraw/zinc/30/30/17/573303017.db2.gz BDIQCHWOOQZKLY-UHFFFAOYSA-N 0 0 182.179 0.155 10 0 ACAERN CCOCc1cncn1C 258285367 573303019 /nfs/dbraw/zinc/30/30/19/573303019.db2.gz UEKHSBUVECPNNB-UHFFFAOYSA-N 0 0 140.186 0.957 10 0 ACAERN CO[C@H]1C=CCC[C@@H]1CO 238339181 573303024 /nfs/dbraw/zinc/30/30/24/573303024.db2.gz VFNJAOLNGVTLPO-SFYZADRCSA-N 0 0 142.198 0.960 10 0 ACAERN CO[C@@H]1NC(=S)NC[C@@H]1C 238338949 573303050 /nfs/dbraw/zinc/30/30/50/573303050.db2.gz NTXHMSZMMIRZRR-WHFBIAKZSA-N 0 0 160.242 0.073 10 0 ACAERN CO[C@@H]1NC(=O)[C@H]2CN=N[C@]12Cl 238338877 573303062 /nfs/dbraw/zinc/30/30/62/573303062.db2.gz QTOXHXZLDDMHHM-PYWDMBMJSA-N 0 0 189.602 0.106 10 0 ACAERN COC(=O)[C@@H]1CC[C@H](O)[C@@H](F)C1 238338832 573303074 /nfs/dbraw/zinc/30/30/74/573303074.db2.gz ZUHPAAMRYOLTSG-VQVTYTSYSA-N 0 0 176.187 0.659 10 0 ACAERN CC[C@@H]1COC[C@@H]1[NH2+]CC(=O)[O-] 687969580 573303075 /nfs/dbraw/zinc/30/30/75/573303075.db2.gz KJDJSYPGTIZYPG-RQJHMYQMSA-N 0 0 173.212 0.086 10 0 ACAERN C[C@H](CNC(=O)[C@H]1CCO1)C1CC1 308342947 573303090 /nfs/dbraw/zinc/30/30/90/573303090.db2.gz SAVUNNBSJSHYQM-VXNVDRBHSA-N 0 0 183.251 0.938 10 0 ACAERN CCC[C@H](C)[C@H](NN)c1nc[nH]n1 233351959 573303111 /nfs/dbraw/zinc/30/31/11/573303111.db2.gz OSAXOYAUXJWLJK-BQBZGAKWSA-N 0 0 183.259 0.745 10 0 ACAERN Cc1nsc(-c2nonc2N)n1 74299830 573303124 /nfs/dbraw/zinc/30/31/24/573303124.db2.gz TXFQQOZTHOQOLZ-UHFFFAOYSA-N 0 0 183.196 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/nfs/dbraw/zinc/30/35/44/573303544.db2.gz GPSVKPVGKFZIGT-UHFFFAOYSA-N 0 0 183.207 0.839 10 0 ACAERN CN[C@@H]1[C@H](O)c2cn(C)cc2N1C 74301843 573303585 /nfs/dbraw/zinc/30/35/85/573303585.db2.gz SUNGTKVUKZUYGW-BDAKNGLRSA-N 0 0 181.239 0.054 10 0 ACAERN C[C@@H](CCO)[NH2+][C@@H](C)CCC(=O)[O-] 132516135 573313913 /nfs/dbraw/zinc/31/39/13/573313913.db2.gz KEXZTNZHZCOIAP-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN C/C=C\C(=O)OCc1nccc(N)n1 308547179 573313959 /nfs/dbraw/zinc/31/39/59/573313959.db2.gz WBFACOCVRBCTMO-IHWYPQMZSA-N 0 0 193.206 0.678 10 0 ACAERN CC[C@H](N[C@@H](C)CCO)C(=O)OC 132450735 573313216 /nfs/dbraw/zinc/31/32/16/573313216.db2.gz LBUIQRGVWJNLCR-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN COC(=O)[C@H]1NC(=O)O[C@@H]1C(C)C 238345416 573313239 /nfs/dbraw/zinc/31/32/39/573313239.db2.gz HUURFNKJNGTQKI-NTSWFWBYSA-N 0 0 187.195 0.292 10 0 ACAERN CC[C@@H](N[C@H](C)CCO)C(=O)OC 132451296 573313295 /nfs/dbraw/zinc/31/32/95/573313295.db2.gz LBUIQRGVWJNLCR-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 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193.206 0.678 10 0 ACAERN COC(=O)CCN(C)C(=O)C1(C)CC1 308546753 573314863 /nfs/dbraw/zinc/31/48/63/573314863.db2.gz PVBQQEQKCBDYOF-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CN(CC1CCCC1)C(=O)C=O 258626934 573314866 /nfs/dbraw/zinc/31/48/66/573314866.db2.gz CZPDLBOSPJNHGJ-UHFFFAOYSA-N 0 0 169.224 0.834 10 0 ACAERN C[C@]1(c2ccccc2)NNC(=S)N1 224008382 573314869 /nfs/dbraw/zinc/31/48/69/573314869.db2.gz BLNNEZNPQCWDDY-SECBINFHSA-N 0 0 193.275 0.842 10 0 ACAERN S=C1NNC2(CCCC2)N1 224007793 573314890 /nfs/dbraw/zinc/31/48/90/573314890.db2.gz COMKFIQTEVMSTB-UHFFFAOYSA-N 0 0 157.242 0.239 10 0 ACAERN Cn1ncc(N)c1F 259415692 573314903 /nfs/dbraw/zinc/31/49/03/573314903.db2.gz SMPISPATBKPAIE-UHFFFAOYSA-N 0 0 115.111 0.141 10 0 ACAERN Nc1cc(C(=O)N2CCCCC2)on1 258001005 573314930 /nfs/dbraw/zinc/31/49/30/573314930.db2.gz ZAJUWJYTHDWWER-UHFFFAOYSA-N 0 0 195.222 0.883 10 0 ACAERN CCN(CC)c1ncnc(N)n1 77987394 573314941 /nfs/dbraw/zinc/31/49/41/573314941.db2.gz VGCRQLSQCHXMIS-UHFFFAOYSA-N 0 0 167.216 0.300 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573324514 /nfs/dbraw/zinc/32/45/14/573324514.db2.gz ZQDUAOHIPLVZKY-LURJTMIESA-N 0 0 166.180 0.321 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]1c1cc(=O)[n-]o1 74334620 573324530 /nfs/dbraw/zinc/32/45/30/573324530.db2.gz BCZXSCGSELLBMU-NTSWFWBYSA-N 0 0 168.196 0.975 10 0 ACAERN O=C1NC[C@H](O)CN1C1CCCCC1 106875460 573324538 /nfs/dbraw/zinc/32/45/38/573324538.db2.gz PGGHTYOPOMODOP-VIFPVBQESA-N 0 0 198.266 0.705 10 0 ACAERN COC(=O)[C@H](C)NCCC(C)(C)O 86235587 573324547 /nfs/dbraw/zinc/32/45/47/573324547.db2.gz XWBJCBAJLIYOMO-ZETCQYMHSA-N 0 0 189.255 0.299 10 0 ACAERN CC(C)C[C@@H]1CNCC(=O)N1C1CC1 106873479 573324554 /nfs/dbraw/zinc/32/45/54/573324554.db2.gz OBPWCHJQJQOKKH-SNVBAGLBSA-N 0 0 196.294 0.995 10 0 ACAERN CCC(=O)[C@H](C)[S@](C)=O 82954454 573324555 /nfs/dbraw/zinc/32/45/55/573324555.db2.gz FYGKKUMJNMNCDR-SSDLBLMSSA-N 0 0 148.227 0.733 10 0 ACAERN CC(C)COc1ccnc(C(=N)N)n1 308553795 573324580 /nfs/dbraw/zinc/32/45/80/573324580.db2.gz UCLSYEYLOXAJCU-UHFFFAOYSA-N 0 0 194.238 0.795 10 0 ACAERN 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/nfs/dbraw/zinc/32/70/41/573327041.db2.gz QXWNEHUQESKFMD-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN CC1(C)[C@H]2c3[nH]nc(C(N)=O)c3C[C@H]21 143600588 573327042 /nfs/dbraw/zinc/32/70/42/573327042.db2.gz NHDOBFOQDHMOJK-PHDIDXHHSA-N 0 0 191.234 0.804 10 0 ACAERN CCOC(=O)[C@@H](F)OCC 86241647 573327044 /nfs/dbraw/zinc/32/70/44/573327044.db2.gz LIHXMPMRIGRLBY-YFKPBYRVSA-N 0 0 150.149 0.882 10 0 ACAERN CC[C@@]1(C)C(=O)N[C@@H](C)C(=O)N1C 82956608 573327064 /nfs/dbraw/zinc/32/70/64/573327064.db2.gz AJTICWSDQOYZAB-RCOVLWMOSA-N 0 0 184.239 0.132 10 0 ACAERN C[C@H]1NC(=O)[C@@H](C(C)(C)C)N(C)C1=O 82956687 573327071 /nfs/dbraw/zinc/32/70/71/573327071.db2.gz JDQLLFWHNQOWMR-RQJHMYQMSA-N 0 0 198.266 0.378 10 0 ACAERN COc1ccccc1C(=O)NC(C)=O 238343598 573327077 /nfs/dbraw/zinc/32/70/77/573327077.db2.gz SSYVKKSGMCQKPH-UHFFFAOYSA-N 0 0 193.202 0.972 10 0 ACAERN CC(C)N1C(=O)[C@@H](C)NC(=O)C1(C)C 82956555 573327085 /nfs/dbraw/zinc/32/70/85/573327085.db2.gz XDOIMOQDOQLLDA-SSDOTTSWSA-N 0 0 198.266 0.520 10 0 ACAERN CCN1C(=O)[C@@H](C2CC2)NC(=O)[C@H]1C 82958337 573328515 /nfs/dbraw/zinc/32/85/15/573328515.db2.gz VNMYFUPMLLMONU-HTRCEHHLSA-N 0 0 196.250 0.132 10 0 ACAERN CC[C@@H]1NC(=O)[C@H](CC)N(C)C1=O 82957255 573328546 /nfs/dbraw/zinc/32/85/46/573328546.db2.gz KHTAXFUYOASKGC-BQBZGAKWSA-N 0 0 184.239 0.132 10 0 ACAERN COC(=O)[C@H]1C[C@H]1c1nccn1C 238343374 573328554 /nfs/dbraw/zinc/32/85/54/573328554.db2.gz HKHPRIUJXGGNQK-RQJHMYQMSA-N 0 0 180.207 0.697 10 0 ACAERN NNCC(=O)Nc1ccccc1Cl 106877401 573328557 /nfs/dbraw/zinc/32/85/57/573328557.db2.gz LTGRYSVOTPPBJU-UHFFFAOYSA-N 0 0 199.641 0.742 10 0 ACAERN [NH3+]CCS[C@@H](F)C(=O)[O-] 86242487 573328576 /nfs/dbraw/zinc/32/85/76/573328576.db2.gz XFTPETJZGZAXKB-GSVOUGTGSA-N 0 0 153.178 0.059 10 0 ACAERN Cc1cnc(-n2cnc(N)c2)o1 74340568 573328599 /nfs/dbraw/zinc/32/85/99/573328599.db2.gz NPUZTTIADFMSBW-UHFFFAOYSA-N 0 0 164.168 0.751 10 0 ACAERN CC(C)[C@@H]1C(=O)NC(C)(C)C(=O)N1C 82957061 573328635 /nfs/dbraw/zinc/32/86/35/573328635.db2.gz FNWIIMHBLQEMGA-SSDOTTSWSA-N 0 0 198.266 0.378 10 0 ACAERN CC[C@@H]1C(=O)NC(C)(C)C(=O)N1C 82957047 573328641 /nfs/dbraw/zinc/32/86/41/573328641.db2.gz VLDLRZQWMPMNPE-ZCFIWIBFSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](C)N(CC)C1=O 82957185 573328646 /nfs/dbraw/zinc/32/86/46/573328646.db2.gz XJIIZHJBRGJQBY-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@]1(C)NC(=O)[C@@H](C)N(C)C1=O 82957879 573328653 /nfs/dbraw/zinc/32/86/53/573328653.db2.gz DSQVMDKLJRBBSK-MUWHJKNJSA-N 0 0 184.239 0.132 10 0 ACAERN COC[C@H](C)C(=O)[C@@H]1O[C@@H]1C 238342948 573328658 /nfs/dbraw/zinc/32/86/58/573328658.db2.gz NSRBBTLSXSQPCR-SHYZEUOFSA-N 0 0 158.197 0.625 10 0 ACAERN CC[C@@H]1C(=O)N[C@H](C)C(=O)N1CC 82956351 573328667 /nfs/dbraw/zinc/32/86/67/573328667.db2.gz YWYIBTQUPOAMIZ-RNFRBKRXSA-N 0 0 184.239 0.132 10 0 ACAERN C[C@H]1C(=O)N[C@H](C(C)(C)C)C(=O)N1C 82957475 573328673 /nfs/dbraw/zinc/32/86/73/573328673.db2.gz TVDDEOSBSKJQJM-BQBZGAKWSA-N 0 0 198.266 0.378 10 0 ACAERN CCN1C(=O)[C@@H](C)NC(=O)[C@H]1C1CC1 82956485 573328678 /nfs/dbraw/zinc/32/86/78/573328678.db2.gz GRULRILNTVVDTF-HTRCEHHLSA-N 0 0 196.250 0.132 10 0 ACAERN O=Cc1noc([C@H]2CCCO2)n1 258002947 573328685 /nfs/dbraw/zinc/32/86/85/573328685.db2.gz MHJVQDOIFHZIGK-RXMQYKEDSA-N 0 0 168.152 0.734 10 0 ACAERN CC[C@@H]1NC(=O)[C@H](C2CC2)N(C)C1=O 82957351 573328742 /nfs/dbraw/zinc/32/87/42/573328742.db2.gz MQGRPFAJVLBONP-YUMQZZPRSA-N 0 0 196.250 0.132 10 0 ACAERN Nc1cncnc1-n1ccnc1 74341737 573328744 /nfs/dbraw/zinc/32/87/44/573328744.db2.gz KQNOWFBBCAWUCZ-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN CCC[C@H]1NC(=O)[C@@H](CC)N(C)C1=O 82956755 573328748 /nfs/dbraw/zinc/32/87/48/573328748.db2.gz OKRNQSBZULEGKK-HTQZYQBOSA-N 0 0 198.266 0.522 10 0 ACAERN CCN1C(=O)[C@@H](C)NC(=O)[C@]1(C)CC 82956594 573328753 /nfs/dbraw/zinc/32/87/53/573328753.db2.gz XSUVTHJYTZGOLO-XCBNKYQSSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@@H](C)N(C)C1=O 82957878 573328759 /nfs/dbraw/zinc/32/87/59/573328759.db2.gz DSQVMDKLJRBBSK-HZGVNTEJSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@@H]1NC(=O)[C@@](C)(CC)N(C)C1=O 82957421 573328777 /nfs/dbraw/zinc/32/87/77/573328777.db2.gz LUUDAUNUJAEMSP-OIBJUYFYSA-N 0 0 198.266 0.522 10 0 ACAERN CN1CC(=O)N(c2ccc(O)cc2)C1 238343482 573328791 /nfs/dbraw/zinc/32/87/91/573328791.db2.gz VNTHQOXLTUUQAH-UHFFFAOYSA-N 0 0 192.218 0.628 10 0 ACAERN COC(=O)[C@@H](C)c1cnc(C)[nH]c1=O 238342751 573328799 /nfs/dbraw/zinc/32/87/99/573328799.db2.gz QSVCVTPXOIQSFI-YFKPBYRVSA-N 0 0 196.206 0.355 10 0 ACAERN [NH3+]CCCOc1ncccc1C(=O)[O-] 259417271 573328801 /nfs/dbraw/zinc/32/88/01/573328801.db2.gz JIWJLPDJGFTWBX-UHFFFAOYSA-N 0 0 196.206 0.507 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](CC)N(CC)C1=O 82957241 573328803 /nfs/dbraw/zinc/32/88/03/573328803.db2.gz PWMOBMHNWNVQOB-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN NNCC(=O)Nc1cccc(Cl)c1 106877404 573328807 /nfs/dbraw/zinc/32/88/07/573328807.db2.gz GGJKAFPSVUIIQW-UHFFFAOYSA-N 0 0 199.641 0.742 10 0 ACAERN COC(=O)C1(C2COC2)CCC1 259419075 573328812 /nfs/dbraw/zinc/32/88/12/573328812.db2.gz LDGAGWDOCOCGMF-UHFFFAOYSA-N 0 0 170.208 0.976 10 0 ACAERN CO[C@@H]1O[C@@H](C)CC(=O)[C@@H]1OC 238344241 573328821 /nfs/dbraw/zinc/32/88/21/573328821.db2.gz NOMHPTYCJHBZJH-APQOSEDMSA-N 0 0 174.196 0.352 10 0 ACAERN CC1(C)C(N2CCNCC2=O)C1(C)C 86240872 573328847 /nfs/dbraw/zinc/32/88/47/573328847.db2.gz SFYIYEBQAWKGGG-UHFFFAOYSA-N 0 0 196.294 0.853 10 0 ACAERN CCC1(CC)C(=O)N[C@@H](C)C(=O)N1C 82956614 573328856 /nfs/dbraw/zinc/32/88/56/573328856.db2.gz JILSBMAJEHBNTB-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@H]1NC(=O)[C@](C)(C2CC2)N(C)C1=O 82956659 573328864 /nfs/dbraw/zinc/32/88/64/573328864.db2.gz PMAHWVZIZBCXQI-LDWIPMOCSA-N 0 0 196.250 0.132 10 0 ACAERN CNC(=O)N1CC[C@@H]2OC(=O)C[C@@]21C 238342990 573328875 /nfs/dbraw/zinc/32/88/75/573328875.db2.gz YBUMLRCIMBQWDC-RCOVLWMOSA-N 0 0 198.222 0.106 10 0 ACAERN O=C1N(C2CCC2)CNC12CC2 124094066 573328891 /nfs/dbraw/zinc/32/88/91/573328891.db2.gz JPBTTZJTKFJBLB-UHFFFAOYSA-N 0 0 166.224 0.461 10 0 ACAERN C[C@H](CO)CN(CCO)CC(F)F 231339008 573328895 /nfs/dbraw/zinc/32/88/95/573328895.db2.gz XSURRHMUVKPMMV-ZETCQYMHSA-N 0 0 197.225 0.174 10 0 ACAERN CCOC(=O)[C@H](F)OCC 86241648 573328903 /nfs/dbraw/zinc/32/89/03/573328903.db2.gz LIHXMPMRIGRLBY-RXMQYKEDSA-N 0 0 150.149 0.882 10 0 ACAERN C[C@@H]1COCCN1C#N 117247895 573328905 /nfs/dbraw/zinc/32/89/05/573328905.db2.gz BAMKTXLFJSIWOM-ZCFIWIBFSA-N 0 0 126.159 0.188 10 0 ACAERN CCN1C(=O)C(C)(C)NC(=O)[C@H]1C 82957009 573328916 /nfs/dbraw/zinc/32/89/16/573328916.db2.gz CVNPXCMSPYMZGN-ZCFIWIBFSA-N 0 0 184.239 0.132 10 0 ACAERN CCN1C(=O)[C@@H](C)NC(=O)[C@H]1C(C)C 82956451 573328929 /nfs/dbraw/zinc/32/89/29/573328929.db2.gz YNAJUJPXCYKANJ-HTQZYQBOSA-N 0 0 198.266 0.378 10 0 ACAERN COC(=N)[C@H](C)C(C)=O 238343162 573328932 /nfs/dbraw/zinc/32/89/32/573328932.db2.gz RFQWWZKPIPMVFA-SCSAIBSYSA-N 0 0 129.159 0.835 10 0 ACAERN CC[C@@H]1C(=O)N[C@@](C)(CC)C(=O)N1C 82957892 573328943 /nfs/dbraw/zinc/32/89/43/573328943.db2.gz GRCAKHYFUMJMPE-XCBNKYQSSA-N 0 0 198.266 0.522 10 0 ACAERN O=C1CC[C@H](O)CN1C[C@H]1CCCO1 259417419 573328955 /nfs/dbraw/zinc/32/89/55/573328955.db2.gz NEQSIYRWTMQAHB-DTWKUNHWSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@@H](NN)C(=O)NC1CCCCCC1 106877101 573328967 /nfs/dbraw/zinc/32/89/67/573328967.db2.gz MGWHBYQQANQSRJ-MRVPVSSYSA-N 0 0 199.298 0.677 10 0 ACAERN CC[C@]1(C)NC(=O)C(C)(C)N(C)C1=O 82957949 573328968 /nfs/dbraw/zinc/32/89/68/573328968.db2.gz BYYWARJQVYCQHR-JTQLQIEISA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@@H]1C(=O)NC(C)(C)C(=O)N1CC 82957041 573328984 /nfs/dbraw/zinc/32/89/84/573328984.db2.gz QXWNEHUQESKFMD-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[C@H]1NC(=O)[C@H](CC)N(C)C1=O 82956757 573329004 /nfs/dbraw/zinc/32/90/04/573329004.db2.gz OKRNQSBZULEGKK-SFYZADRCSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@@H]1NC(=O)[C@@](C)(C2CC2)N(C)C1=O 82956662 573329010 /nfs/dbraw/zinc/32/90/10/573329010.db2.gz PMAHWVZIZBCXQI-QUBYGPBYSA-N 0 0 196.250 0.132 10 0 ACAERN CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N1C 82957279 573329015 /nfs/dbraw/zinc/32/90/15/573329015.db2.gz NNNYOIYWUDUAIZ-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[C@H]1C(=O)N[C@H](C)C(=O)N1CC 82956408 573329021 /nfs/dbraw/zinc/32/90/21/573329021.db2.gz NIEMZFDSZBBAPS-SFYZADRCSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@H]1NC(=O)[C@H](C(C)C)N(C)C1=O 82957302 573329026 /nfs/dbraw/zinc/32/90/26/573329026.db2.gz SVEXNNBQQHMHGS-SFYZADRCSA-N 0 0 198.266 0.378 10 0 ACAERN CCOC(=O)[C@H](F)OC 86241643 573329037 /nfs/dbraw/zinc/32/90/37/573329037.db2.gz AUPGPXFJCFUSQF-SCSAIBSYSA-N 0 0 136.122 0.492 10 0 ACAERN CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1C 82956307 573329047 /nfs/dbraw/zinc/32/90/47/573329047.db2.gz INXFEINRSUSGGO-BQBZGAKWSA-N 0 0 184.239 0.132 10 0 ACAERN OCCO[C@@H]1C=C(CO)CCC1 238645813 573329073 /nfs/dbraw/zinc/32/90/73/573329073.db2.gz ZHYICBGLXGRXMO-VIFPVBQESA-N 0 0 172.224 0.467 10 0 ACAERN OCC[C@@H](NC1COC1)c1ccco1 308549558 573329111 /nfs/dbraw/zinc/32/91/11/573329111.db2.gz UKBFWDLYKNXXQJ-SECBINFHSA-N 0 0 197.234 0.692 10 0 ACAERN CCN1C(=O)[C@@H](C2CC2)NC(=O)[C@@H]1C 82958338 573329113 /nfs/dbraw/zinc/32/91/13/573329113.db2.gz VNMYFUPMLLMONU-POYBYMJQSA-N 0 0 196.250 0.132 10 0 ACAERN O=C1C[C@H](CO[C@H]2CCCCO2)N1 143562926 573329115 /nfs/dbraw/zinc/32/91/15/573329115.db2.gz ZJRAPWMMZCSHHP-APPZFPTMSA-N 0 0 185.223 0.418 10 0 ACAERN [NH3+][C@](C(=O)[O-])(C1CCOCC1)C1CC1 106876639 573329122 /nfs/dbraw/zinc/32/91/22/573329122.db2.gz UCBUDXCLWRQKKF-JTQLQIEISA-N 0 0 199.250 0.605 10 0 ACAERN CC[C@]1(C)NC(=O)[C@H](C)N(C)C1=O 82957881 573329126 /nfs/dbraw/zinc/32/91/26/573329126.db2.gz DSQVMDKLJRBBSK-RCOVLWMOSA-N 0 0 184.239 0.132 10 0 ACAERN N=C(N)C(F)(F)Cl 117239910 573329129 /nfs/dbraw/zinc/32/91/29/573329129.db2.gz BMSUYKMKXWIQJS-UHFFFAOYSA-N 0 0 128.509 0.754 10 0 ACAERN CCC[C@@H]1C(=O)N[C@@H](CC)C(=O)N1C 82957278 573329131 /nfs/dbraw/zinc/32/91/31/573329131.db2.gz NNNYOIYWUDUAIZ-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN O=C(CNCc1cocn1)NC1CC1 308550011 573329132 /nfs/dbraw/zinc/32/91/32/573329132.db2.gz UUMZQUWJXUYYKL-UHFFFAOYSA-N 0 0 195.222 0.043 10 0 ACAERN CC(C)C[C@@H]1NC(=O)[C@@H](C)N(C)C1=O 82957587 573329152 /nfs/dbraw/zinc/32/91/52/573329152.db2.gz CQFNYKWQFDDXJA-SFYZADRCSA-N 0 0 198.266 0.378 10 0 ACAERN CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H]1C 82957213 573329157 /nfs/dbraw/zinc/32/91/57/573329157.db2.gz NKAYHVHIFDZWMK-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@H](NN)C(=O)NC1CCCCCC1 106877096 573329165 /nfs/dbraw/zinc/32/91/65/573329165.db2.gz MGWHBYQQANQSRJ-QMMMGPOBSA-N 0 0 199.298 0.677 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C(C)(C)C)N(C)C1=O 82956690 573329191 /nfs/dbraw/zinc/32/91/91/573329191.db2.gz JDQLLFWHNQOWMR-NKWVEPMBSA-N 0 0 198.266 0.378 10 0 ACAERN CCCN1C(=O)C(C)(C)NC(=O)[C@@H]1C 82957028 573329207 /nfs/dbraw/zinc/32/92/07/573329207.db2.gz WVIFEJADTDWXQD-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@@H](C[NH3+])S[C@H](F)C(=O)[O-] 86242724 573329235 /nfs/dbraw/zinc/32/92/35/573329235.db2.gz OHXOSSBWXABNHH-IMJSIDKUSA-N 0 0 167.205 0.447 10 0 ACAERN CN[C@H](COC)c1ncc(C)cn1 132690606 573329244 /nfs/dbraw/zinc/32/92/44/573329244.db2.gz XDNAXMVWWZWHGC-MRVPVSSYSA-N 0 0 181.239 0.692 10 0 ACAERN Cc1nocc1-c1n[nH]cc1N 74340545 573329266 /nfs/dbraw/zinc/32/92/66/573329266.db2.gz UQULNIAYKXLDAP-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN CC[C@H]1NC(=O)C(C)(C)N(C)C1=O 82957400 573330087 /nfs/dbraw/zinc/33/00/87/573330087.db2.gz MXCKSXVJQHHHPM-ZCFIWIBFSA-N 0 0 184.239 0.132 10 0 ACAERN CCN1C(=O)[C@H](C2CC2)NC(=O)[C@@H]1C 82958340 573329274 /nfs/dbraw/zinc/32/92/74/573329274.db2.gz VNMYFUPMLLMONU-XPUUQOCRSA-N 0 0 196.250 0.132 10 0 ACAERN CCC[C@@H](N)c1nc(N)no1 74342535 573329279 /nfs/dbraw/zinc/32/92/79/573329279.db2.gz RVNWKBRYCDMETL-SCSAIBSYSA-N 0 0 156.189 0.452 10 0 ACAERN CC[C@H](C)OC(CO)CO 117246597 573329280 /nfs/dbraw/zinc/32/92/80/573329280.db2.gz PHGWOTIBSZRFDQ-LURJTMIESA-N 0 0 148.202 0.155 10 0 ACAERN [NH3+]CN1C[C@H](c2ccccc2)CC1=O 143595351 573329289 /nfs/dbraw/zinc/32/92/89/573329289.db2.gz BLNLQBBJVODTES-SNVBAGLBSA-N 0 0 190.246 0.919 10 0 ACAERN C[C@@H](Nc1cccnc1)C(N)=O 117152653 573329300 /nfs/dbraw/zinc/32/93/00/573329300.db2.gz MJPCCVWFNDLTJB-ZCFIWIBFSA-N 0 0 165.196 0.367 10 0 ACAERN [NH3+]Cc1nc(-c2cc[nH]n2)c[nH]1 74340966 573329312 /nfs/dbraw/zinc/32/93/12/573329312.db2.gz PSHQTXOCTZARIY-UHFFFAOYSA-N 0 0 163.184 0.259 10 0 ACAERN CCCN1C(=O)[C@H](C)NC(=O)C1(C)C 82956569 573329313 /nfs/dbraw/zinc/32/93/13/573329313.db2.gz IMEVLNYUPBMBLA-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN CSC(=O)c1cnoc1N 258003501 573329325 /nfs/dbraw/zinc/32/93/25/573329325.db2.gz ZIMHJWCPQBASLV-UHFFFAOYSA-N 0 0 158.182 0.760 10 0 ACAERN CCCN1C(=O)[C@@H](C)NC(=O)[C@H]1C 82956304 573329329 /nfs/dbraw/zinc/32/93/29/573329329.db2.gz INXFEINRSUSGGO-RNFRBKRXSA-N 0 0 184.239 0.132 10 0 ACAERN CN1C(=O)C(C)(C)NC(=O)[C@H]1C1CC1 82957091 573329335 /nfs/dbraw/zinc/32/93/35/573329335.db2.gz QCDOHSHRVAIWKT-SSDOTTSWSA-N 0 0 196.250 0.132 10 0 ACAERN CCCCO[C@@](C)(O)CO 117266350 573329350 /nfs/dbraw/zinc/32/93/50/573329350.db2.gz SHRNHKPYUMXJGY-SSDOTTSWSA-N 0 0 148.202 0.504 10 0 ACAERN CCCN1C(=O)[C@@H](C)NC(=O)[C@@H]1C 82956305 573329352 /nfs/dbraw/zinc/32/93/52/573329352.db2.gz INXFEINRSUSGGO-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@H]1C(=O)N[C@@H](C)C(=O)N1C(C)C 82956362 573329359 /nfs/dbraw/zinc/32/93/59/573329359.db2.gz PUJDXCNDAZNWRV-YUMQZZPRSA-N 0 0 198.266 0.520 10 0 ACAERN CN1C(=O)Cc2cc(O)c(N)cc21 258002730 573329397 /nfs/dbraw/zinc/32/93/97/573329397.db2.gz MBSSUZFXMSJDMV-UHFFFAOYSA-N 0 0 178.191 0.493 10 0 ACAERN CC[C@@]1(C)C(=O)N[C@H](C)C(=O)N1C 82956606 573329406 /nfs/dbraw/zinc/32/94/06/573329406.db2.gz AJTICWSDQOYZAB-MUWHJKNJSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@@H]1NC(=O)[C@](C)(CC)N(C)C1=O 82957419 573329417 /nfs/dbraw/zinc/32/94/17/573329417.db2.gz LUUDAUNUJAEMSP-XVKPBYJWSA-N 0 0 198.266 0.522 10 0 ACAERN CC(C)N1C(=O)C[C@H](CO)[C@@H]1C 259417501 573329420 /nfs/dbraw/zinc/32/94/20/573329420.db2.gz NFAGSMFSPIDNID-JGVFFNPUSA-N 0 0 171.240 0.624 10 0 ACAERN [NH3+]Cc1nc(-c2c[nH]cn2)c[nH]1 74341109 573329441 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82957586 573329959 /nfs/dbraw/zinc/32/99/59/573329959.db2.gz CQFNYKWQFDDXJA-JGVFFNPUSA-N 0 0 198.266 0.378 10 0 ACAERN C[C@@H]([NH3+])CS[C@@H](F)C(=O)[O-] 86242735 573329973 /nfs/dbraw/zinc/32/99/73/573329973.db2.gz PQWJJVXZVYJXLK-QWWZWVQMSA-N 0 0 167.205 0.447 10 0 ACAERN C[C@H](C[NH3+])S[C@@H](F)C(=O)[O-] 86242727 573329981 /nfs/dbraw/zinc/32/99/81/573329981.db2.gz OHXOSSBWXABNHH-QWWZWVQMSA-N 0 0 167.205 0.447 10 0 ACAERN CCN1C(=O)[C@H](C)NC(=O)[C@@H]1C1CC1 82956488 573330013 /nfs/dbraw/zinc/33/00/13/573330013.db2.gz GRULRILNTVVDTF-XPUUQOCRSA-N 0 0 196.250 0.132 10 0 ACAERN CC(C)CN1C(=O)[C@H](C)NC(=O)[C@@H]1C 82956275 573330057 /nfs/dbraw/zinc/33/00/57/573330057.db2.gz WMZUAQIJKHPEOC-YUMQZZPRSA-N 0 0 198.266 0.378 10 0 ACAERN O=Cc1ncnc2c1COCC2 74340702 573330064 /nfs/dbraw/zinc/33/00/64/573330064.db2.gz IRBRNKHZBMYGAQ-UHFFFAOYSA-N 0 0 164.164 0.362 10 0 ACAERN CC[C@H](C)N1C[C@H](CO)COC1=O 259418447 573330069 /nfs/dbraw/zinc/33/00/69/573330069.db2.gz STSVEPRHOPXCNR-JGVFFNPUSA-N 0 0 187.239 0.846 10 0 ACAERN Nc1n[nH]c2c1CSCC2 74342680 573331181 /nfs/dbraw/zinc/33/11/81/573331181.db2.gz JXKGQVXJEOALGG-UHFFFAOYSA-N 0 0 155.226 0.781 10 0 ACAERN COC/C=C/[C@H](O)COC 238358159 573331186 /nfs/dbraw/zinc/33/11/86/573331186.db2.gz ZQHROQOGEKDHIA-SDLBARTOSA-N 0 0 146.186 0.196 10 0 ACAERN CC[C@H]1NC(=O)C2(CCCC2)NC1=O 82960421 573331199 /nfs/dbraw/zinc/33/11/99/573331199.db2.gz AZFIJSKDUREYGD-SSDOTTSWSA-N 0 0 196.250 0.324 10 0 ACAERN CC(C)CN1C(=O)CNC(=O)C[C@@H]1C 82959933 573331204 /nfs/dbraw/zinc/33/12/04/573331204.db2.gz CNNSBFRCNMGTNF-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN CCN1C(=O)[C@@H](C)NC(=O)C[C@@H]1C 82959731 573331208 /nfs/dbraw/zinc/33/12/08/573331208.db2.gz BHFODWWMQYCSPC-NKWVEPMBSA-N 0 0 184.239 0.132 10 0 ACAERN CCCN1C(=O)[C@H](C)NC(=O)C[C@H]1C 82959760 573331215 /nfs/dbraw/zinc/33/12/15/573331215.db2.gz JKBCFUGUKAFPTA-SFYZADRCSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[C@H]1NC(=O)C[C@H](C)NC1=O 82960542 573331224 /nfs/dbraw/zinc/33/12/24/573331224.db2.gz 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CC[C@]1(C)C(=O)NCC(=O)N1C(C)C 82959045 573331299 /nfs/dbraw/zinc/33/12/99/573331299.db2.gz FXUJFNWBBQVRNI-SNVBAGLBSA-N 0 0 198.266 0.522 10 0 ACAERN CCOC(=O)[C@@H]1CC(=O)N[C@@H]1CC 259608243 573331303 /nfs/dbraw/zinc/33/13/03/573331303.db2.gz DNCNIFCALICRDT-RNFRBKRXSA-N 0 0 185.223 0.464 10 0 ACAERN CO[C@@H]1[C@H](C)OC=C[C@@]1(C)NC(C)=O 238358372 573331314 /nfs/dbraw/zinc/33/13/14/573331314.db2.gz LYOAMQGVLRHYOD-FXBDTBDDSA-N 0 0 199.250 0.829 10 0 ACAERN CC(C)C[C@@H]1NC(=O)C(C)(C)NC1=O 82960381 573331320 /nfs/dbraw/zinc/33/13/20/573331320.db2.gz QWAMKNYDAHQSHE-ZETCQYMHSA-N 0 0 198.266 0.426 10 0 ACAERN CC[C@H]1C(=O)N[C@@H](C2CC2)C(=O)N1C 82958376 573331327 /nfs/dbraw/zinc/33/13/27/573331327.db2.gz VGBLXDOXAIDBTH-YUMQZZPRSA-N 0 0 196.250 0.132 10 0 ACAERN O=C1C[C@@H](O)[C@@H](C2CCCCC2)N1 143568575 573331329 /nfs/dbraw/zinc/33/13/29/573331329.db2.gz OEQCGGALHDXNEV-PSASIEDQSA-N 0 0 183.251 0.816 10 0 ACAERN CC[C@H]1NC(=O)[C@H](CC(C)C)NC1=O 82960401 573331333 /nfs/dbraw/zinc/33/13/33/573331333.db2.gz NWXXVFXYCOTLLW-SFYZADRCSA-N 0 0 198.266 0.426 10 0 ACAERN C[C@H]([NH3+])c1nnc2cccnn12 74341043 573331334 /nfs/dbraw/zinc/33/13/34/573331334.db2.gz BVPQFUDQZGTCIA-YFKPBYRVSA-N 0 0 163.184 0.144 10 0 ACAERN CCCN1CC(=O)N[C@H](C2CC2)C1=O 82959561 573331350 /nfs/dbraw/zinc/33/13/50/573331350.db2.gz QKCDOLDGMFUFBY-SECBINFHSA-N 0 0 196.250 0.133 10 0 ACAERN COC(=O)[C@H]1CC(=O)[C@@H]2CC[C@H]12 238359563 573331370 /nfs/dbraw/zinc/33/13/70/573331370.db2.gz APHBNOVYPHWHPB-XVMARJQXSA-N 0 0 168.192 0.775 10 0 ACAERN CCC[C@H]1NC(=O)[C@@](C)(CC)NC1=O 82960345 573331372 /nfs/dbraw/zinc/33/13/72/573331372.db2.gz XUAFWMVMKWOUGY-GMSGAONNSA-N 0 0 198.266 0.570 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@@H](C(C)C)NC1=O 82960367 573331381 /nfs/dbraw/zinc/33/13/81/573331381.db2.gz ANHWTDJUBCJJGI-GMSGAONNSA-N 0 0 198.266 0.426 10 0 ACAERN CCCN1CC(=O)N[C@H](CC)C1=O 82959509 573331389 /nfs/dbraw/zinc/33/13/89/573331389.db2.gz PVBRGEGZEMSKJP-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN O=CC(=O)[C@H]1CCCOC1 259420675 573331402 /nfs/dbraw/zinc/33/14/02/573331402.db2.gz SUJNNSZRVFYKRC-LURJTMIESA-N 0 0 142.154 0.181 10 0 ACAERN CCC[C@@H]([NH3+])C1(C(=O)[O-])CC1 259420589 573331403 /nfs/dbraw/zinc/33/14/03/573331403.db2.gz STGPQAKYNJJTKJ-ZCFIWIBFSA-N 0 0 157.213 0.979 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C(C)(C)C)NC1=O 82960316 573331404 /nfs/dbraw/zinc/33/14/04/573331404.db2.gz UKJFMPWJNGQXGJ-WDSKDSINSA-N 0 0 184.239 0.036 10 0 ACAERN C[C@H]1OCC[C@]1(O)Cc1ccn(C)n1 124097349 573331418 /nfs/dbraw/zinc/33/14/18/573331418.db2.gz QKYSRQCOFYUXHG-SCZZXKLOSA-N 0 0 196.250 0.503 10 0 ACAERN CCCCN1CCC(=O)N[C@@H](C)C1=O 82959767 573331429 /nfs/dbraw/zinc/33/14/29/573331429.db2.gz XPABYJZYENFDDL-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN COC(=O)[C@H](N)c1cc(C)cn1C 259608255 573331432 /nfs/dbraw/zinc/33/14/32/573331432.db2.gz DNIZHYIJUFPQTB-MRVPVSSYSA-N 0 0 182.223 0.506 10 0 ACAERN CC(C)N1C(=O)CNC(=O)C[C@H]1C 82959934 573331453 /nfs/dbraw/zinc/33/14/53/573331453.db2.gz BATJWIQGCIRCAS-SSDOTTSWSA-N 0 0 184.239 0.132 10 0 ACAERN CCCN1C(=O)CNC(=O)[C@H]1C(C)C 82958845 573331466 /nfs/dbraw/zinc/33/14/66/573331466.db2.gz LTEZLIVVMBTXSH-SECBINFHSA-N 0 0 198.266 0.379 10 0 ACAERN COc1cc(CO)n2ccnc2c1 238357801 573331472 /nfs/dbraw/zinc/33/14/72/573331472.db2.gz BASZBJZIYFGAJK-UHFFFAOYSA-N 0 0 178.191 0.835 10 0 ACAERN CCCCN1CC(=O)NC(C)(C)C1=O 82959332 573331473 /nfs/dbraw/zinc/33/14/73/573331473.db2.gz AKSUNQIDQDHQDY-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN CC[C@H]1NC(=O)C[C@@H](C)N(C)C1=O 82960123 573331494 /nfs/dbraw/zinc/33/14/94/573331494.db2.gz IFFPEDDRLUCSDF-RNFRBKRXSA-N 0 0 184.239 0.132 10 0 ACAERN CC(C)CCN1C(=O)CNC(=O)[C@H]1C 82958633 573331499 /nfs/dbraw/zinc/33/14/99/573331499.db2.gz DCTKNCMVCMJAMW-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CCC[C@@H]1C(=O)NCC(=O)N1CCC 82958805 573331519 /nfs/dbraw/zinc/33/15/19/573331519.db2.gz KDRYANHJEZHPMZ-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN COC[C@@]1(C(=O)[O-])CCCC[NH2+]1 258002691 573331523 /nfs/dbraw/zinc/33/15/23/573331523.db2.gz MAQSHMNJIJSFCX-MRVPVSSYSA-N 0 0 173.212 0.230 10 0 ACAERN CC(C)N1C(=O)CNC(=O)[C@H]1C1CC1 82958935 573331544 /nfs/dbraw/zinc/33/15/44/573331544.db2.gz LROJBFXXCJHFBI-SECBINFHSA-N 0 0 196.250 0.132 10 0 ACAERN CCC1(CC)NC(=O)C[C@H](C)NC1=O 82960588 573331551 /nfs/dbraw/zinc/33/15/51/573331551.db2.gz BASLCIMSLXDTAJ-ZETCQYMHSA-N 0 0 198.266 0.570 10 0 ACAERN CCCN1CC(=O)N[C@@H](CC)C1=O 82959510 573331559 /nfs/dbraw/zinc/33/15/59/573331559.db2.gz PVBRGEGZEMSKJP-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN C[C@H]1CC(=O)N[C@](C)(C2CC2)C(=O)N1 82960554 573331568 /nfs/dbraw/zinc/33/15/68/573331568.db2.gz RULYTRRRXOYPJQ-QUBYGPBYSA-N 0 0 196.250 0.180 10 0 ACAERN CCC[C@@H]1NC(=O)CCN(CC)C1=O 82960031 573331575 /nfs/dbraw/zinc/33/15/75/573331575.db2.gz VIHIXXXOBOQSJX-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN COC(=O)CCSC(N)=O 238344321 573331576 /nfs/dbraw/zinc/33/15/76/573331576.db2.gz RHRXJIJQXYJIIY-UHFFFAOYSA-N 0 0 163.198 0.361 10 0 ACAERN C[C@@H]1CC(=O)N[C@H](C2CC2)C(=O)N1C 82960213 573331580 /nfs/dbraw/zinc/33/15/80/573331580.db2.gz DEKRUZDOTMNGJE-HZGVNTEJSA-N 0 0 196.250 0.132 10 0 ACAERN CCCN1C(=O)CNC(=O)[C@@H]1C1CC1 82958950 573331597 /nfs/dbraw/zinc/33/15/97/573331597.db2.gz MMSYAGBYRHZZJK-VIFPVBQESA-N 0 0 196.250 0.133 10 0 ACAERN CCC1([C@@H](O)Cc2cn(C)nn2)CC1 308550520 573331602 /nfs/dbraw/zinc/33/16/02/573331602.db2.gz RNRNOJMZDNXHIP-VIFPVBQESA-N 0 0 195.266 0.909 10 0 ACAERN COC(=O)c1ncc(CO)cc1C 238358885 573331608 /nfs/dbraw/zinc/33/16/08/573331608.db2.gz FFXBMSAZGWTEND-UHFFFAOYSA-N 0 0 181.191 0.669 10 0 ACAERN C[C@H]1NC(=O)[C@H](C(C)(C)C)NC1=O 82960317 573331610 /nfs/dbraw/zinc/33/16/10/573331610.db2.gz UKJFMPWJNGQXGJ-PHDIDXHHSA-N 0 0 184.239 0.036 10 0 ACAERN COC(=O)c1ncc(F)cc1O 238359950 573331623 /nfs/dbraw/zinc/33/16/23/573331623.db2.gz CATODSWFXKJQIG-UHFFFAOYSA-N 0 0 171.127 0.713 10 0 ACAERN CC(C)N1CC(=O)N[C@@H](C2CC2)C1=O 82959548 573331633 /nfs/dbraw/zinc/33/16/33/573331633.db2.gz QAHULQDJEGGUBN-VIFPVBQESA-N 0 0 196.250 0.132 10 0 ACAERN CC[C@H](C)[C@@H]1NC(=O)CCN(C)C1=O 82959695 573331638 /nfs/dbraw/zinc/33/16/38/573331638.db2.gz HWVMKEUMVIXQAM-CBAPKCEASA-N 0 0 198.266 0.379 10 0 ACAERN COC/C=C/[C@@H](O)COC 238358047 573331642 /nfs/dbraw/zinc/33/16/42/573331642.db2.gz ZQHROQOGEKDHIA-KGGZQZJCSA-N 0 0 146.186 0.196 10 0 ACAERN CCC[C@@H]1NC(=O)[C@@H](CC)NC1=O 82960320 573331647 /nfs/dbraw/zinc/33/16/47/573331647.db2.gz PGAPSNIYZFXFNE-RQJHMYQMSA-N 0 0 184.239 0.180 10 0 ACAERN CC(C)C[C@@H]1NC(=O)C[C@H](C)NC1=O 82960532 573331650 /nfs/dbraw/zinc/33/16/50/573331650.db2.gz LUUKYPQVGQJNRB-YUMQZZPRSA-N 0 0 198.266 0.426 10 0 ACAERN CC[C@@H]1C(=O)NCC(=O)N1CC1CC1 82958723 573331656 /nfs/dbraw/zinc/33/16/56/573331656.db2.gz MXSOCMSIQBGEOR-MRVPVSSYSA-N 0 0 196.250 0.133 10 0 ACAERN CC[C@@H](C)[C@H]1NC(=O)CCN(C)C1=O 82959692 573331666 /nfs/dbraw/zinc/33/16/66/573331666.db2.gz HWVMKEUMVIXQAM-VXNVDRBHSA-N 0 0 198.266 0.379 10 0 ACAERN Cc1cc(-n2cnc(N)c2)no1 74340565 573331668 /nfs/dbraw/zinc/33/16/68/573331668.db2.gz SSJGORMJKSAFHY-UHFFFAOYSA-N 0 0 164.168 0.751 10 0 ACAERN CC[C@@H]1NC(=O)CCN(C(C)C)C1=O 82960158 573331674 /nfs/dbraw/zinc/33/16/74/573331674.db2.gz JSPRLFJVFRKKND-QMMMGPOBSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[C@@H]1NC(=O)C[C@H](C)N(C)C1=O 82960011 573331679 /nfs/dbraw/zinc/33/16/79/573331679.db2.gz CQQUEJQUMSWSIA-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@H]1C(=O)NCC(=O)N1CC1CC1 82958724 573331686 /nfs/dbraw/zinc/33/16/86/573331686.db2.gz MXSOCMSIQBGEOR-QMMMGPOBSA-N 0 0 196.250 0.133 10 0 ACAERN CNc1ncnc2c(Cl)cnn12 238359546 573331692 /nfs/dbraw/zinc/33/16/92/573331692.db2.gz SQRGEDDDQDORRR-UHFFFAOYSA-N 0 0 183.602 0.819 10 0 ACAERN CCC[C@@H]1NC(=O)CN(CC)C1=O 82959384 573331700 /nfs/dbraw/zinc/33/17/00/573331700.db2.gz DTYJLHVWYHEDSU-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN CCCCN1C(=O)CNC(=O)C[C@H]1C 82959896 573331707 /nfs/dbraw/zinc/33/17/07/573331707.db2.gz PSFIFUHTFVCUKI-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN COC(=O)/C=C\C[C@@H](C)OC(N)=O 224055233 573331710 /nfs/dbraw/zinc/33/17/10/573331710.db2.gz SPONNWRADGSKGF-CWVDAHFDSA-N 0 0 187.195 0.590 10 0 ACAERN COC(=O)C[C@@H]1CCOCC1=O 259608196 573331728 /nfs/dbraw/zinc/33/17/28/573331728.db2.gz DMBDDMTVBXPRDF-LURJTMIESA-N 0 0 172.180 0.155 10 0 ACAERN C[C@H](O)CN1OC2(CC2)CC1=O 258631256 573331737 /nfs/dbraw/zinc/33/17/37/573331737.db2.gz XUESHTWXPUKRDL-LURJTMIESA-N 0 0 171.196 0.064 10 0 ACAERN CCN1CCC(=O)N[C@H](C2CC2)C1=O 82960199 573331761 /nfs/dbraw/zinc/33/17/61/573331761.db2.gz OUTWGSASZUNDED-SECBINFHSA-N 0 0 196.250 0.133 10 0 ACAERN CC[C@@H]1NC(=O)C(CC)(CC)NC1=O 82960420 573331778 /nfs/dbraw/zinc/33/17/78/573331778.db2.gz PLJQLEKELSASDE-ZETCQYMHSA-N 0 0 198.266 0.570 10 0 ACAERN COC(=O)c1occ2c1CNC2 259608166 573331782 /nfs/dbraw/zinc/33/17/82/573331782.db2.gz DLAJBUFEPDDENL-UHFFFAOYSA-N 0 0 167.164 0.669 10 0 ACAERN COc1ncccc1[C@@H]1COC[C@H]1O 687958924 573331787 /nfs/dbraw/zinc/33/17/87/573331787.db2.gz HWOGRZLXEXRUMV-DTWKUNHWSA-N 0 0 195.218 0.565 10 0 ACAERN CCC1(CC)NC(=O)CCNC1=O 82960589 573331791 /nfs/dbraw/zinc/33/17/91/573331791.db2.gz YKGFITLSZYQQTN-UHFFFAOYSA-N 0 0 184.239 0.181 10 0 ACAERN Cn1cnc(Oc2ccc(N)cn2)n1 236166228 573331794 /nfs/dbraw/zinc/33/17/94/573331794.db2.gz DMEYQGPLTMAGDN-UHFFFAOYSA-N 0 0 191.194 0.585 10 0 ACAERN CC[C@@H]1NC(=O)C2(CCCC2)NC1=O 82960422 573331800 /nfs/dbraw/zinc/33/18/00/573331800.db2.gz AZFIJSKDUREYGD-ZETCQYMHSA-N 0 0 196.250 0.324 10 0 ACAERN Cn1ccc(C[C@H](O)[C@@H]2CCCO2)n1 124097810 573331804 /nfs/dbraw/zinc/33/18/04/573331804.db2.gz WLGJGIFXICIFQF-UWVGGRQHSA-N 0 0 196.250 0.503 10 0 ACAERN CC[C@@H](C)CN1C(=O)CNC(=O)[C@H]1C 82958687 573331808 /nfs/dbraw/zinc/33/18/08/573331808.db2.gz BOBILAGMGXJMJV-HTQZYQBOSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@@]1(C)NC(=O)[C@@](C)(CC)NC1=O 82960465 573331819 /nfs/dbraw/zinc/33/18/19/573331819.db2.gz MRMALBRVIWCMRT-NXEZZACHSA-N 0 0 198.266 0.570 10 0 ACAERN CC[C@H](C)[C@H]1NC(=O)C[C@@H](C)NC1=O 82960508 573331826 /nfs/dbraw/zinc/33/18/26/573331826.db2.gz FBUPRMHDZIUSNJ-LKEWCRSYSA-N 0 0 198.266 0.426 10 0 ACAERN CCN1C(=O)[C@H](C)NC(=O)C[C@@H]1C 82959733 573331835 /nfs/dbraw/zinc/33/18/35/573331835.db2.gz BHFODWWMQYCSPC-BQBZGAKWSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@H]1NC(=O)[C@H](C(C)C)NC1=O 82960285 573331840 /nfs/dbraw/zinc/33/18/40/573331840.db2.gz YVWHUNPOVITHMN-RQJHMYQMSA-N 0 0 184.239 0.036 10 0 ACAERN CCCN1CCC(=O)N[C@H](C)C1=O 82959808 573331846 /nfs/dbraw/zinc/33/18/46/573331846.db2.gz VTUYNZYUEMEDGB-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN COc1ncccc1[C@@H]1COC[C@@H]1O 687958927 573331860 /nfs/dbraw/zinc/33/18/60/573331860.db2.gz HWOGRZLXEXRUMV-IUCAKERBSA-N 0 0 195.218 0.565 10 0 ACAERN CNc1ncccc1[C@@H]1COCCN1 238357954 573331872 /nfs/dbraw/zinc/33/18/72/573331872.db2.gz LGLCJTBFJTYKEY-VIFPVBQESA-N 0 0 193.250 0.784 10 0 ACAERN CC[C@H](C)CN1CC(=O)N[C@@H](C)C1=O 82959292 573331879 /nfs/dbraw/zinc/33/18/79/573331879.db2.gz ALDZWIIIJOGQDA-YUMQZZPRSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@H]1NC(=O)CN(CC(C)C)C1=O 82959493 573331899 /nfs/dbraw/zinc/33/18/99/573331899.db2.gz FCYCPDIWSIYHGY-MRVPVSSYSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@H](C)[C@@H]1NC(=O)CCNC1=O 82960514 573331915 /nfs/dbraw/zinc/33/19/15/573331915.db2.gz GLNBSJDTMGQTTF-XPUUQOCRSA-N 0 0 184.239 0.037 10 0 ACAERN C[C@@H]1NCCN(C2CCC2)C1=O 258002747 573331920 /nfs/dbraw/zinc/33/19/20/573331920.db2.gz GEVVEZSBWVZZSV-ZETCQYMHSA-N 0 0 168.240 0.359 10 0 ACAERN CCCN1C(=O)CNC(=O)[C@H]1C1CC1 82958949 573331924 /nfs/dbraw/zinc/33/19/24/573331924.db2.gz MMSYAGBYRHZZJK-SECBINFHSA-N 0 0 196.250 0.133 10 0 ACAERN CC(C)N1C(=O)[C@@H](C)NC(=O)C[C@@H]1C 82959739 573331931 /nfs/dbraw/zinc/33/19/31/573331931.db2.gz ADGJWVXRUCVMOK-JGVFFNPUSA-N 0 0 198.266 0.520 10 0 ACAERN CC[C@@H](C)CN1CC(=O)N[C@H](C)C1=O 82959289 573331938 /nfs/dbraw/zinc/33/19/38/573331938.db2.gz ALDZWIIIJOGQDA-HTQZYQBOSA-N 0 0 198.266 0.379 10 0 ACAERN COC1(OC)CC(=O)[C@@H]1C 238360115 573331945 /nfs/dbraw/zinc/33/19/45/573331945.db2.gz LAOILEPBCHYXJU-YFKPBYRVSA-N 0 0 144.170 0.584 10 0 ACAERN CC[C@@H]1NC(=O)CCN(CC)C1=O 82960154 573331946 /nfs/dbraw/zinc/33/19/46/573331946.db2.gz LSJVQSBDYIVNFT-ZETCQYMHSA-N 0 0 184.239 0.133 10 0 ACAERN CN(C)C(=O)NOCC(F)(F)F 132685169 573331950 /nfs/dbraw/zinc/33/19/50/573331950.db2.gz LVUWSMNAGPJZJY-UHFFFAOYSA-N 0 0 186.133 0.752 10 0 ACAERN CCN1C(=O)CNC(=O)[C@@H]1CC(C)C 82958902 573331956 /nfs/dbraw/zinc/33/19/56/573331956.db2.gz SRJANOFQTRQKFX-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN C[C@H]1CC(=O)N[C@@H](C(C)(C)C)C(=O)N1 82960560 573331967 /nfs/dbraw/zinc/33/19/67/573331967.db2.gz XQFLOWBDOMYOLQ-POYBYMJQSA-N 0 0 198.266 0.426 10 0 ACAERN CC(C)CCN1C(=O)CNC(=O)[C@@H]1C 82958634 573331972 /nfs/dbraw/zinc/33/19/72/573331972.db2.gz DCTKNCMVCMJAMW-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@H]1NC(=O)[C@@](C)(CC)NC1=O 82960417 573331979 /nfs/dbraw/zinc/33/19/79/573331979.db2.gz JXQPBGIWAFITHC-HZGVNTEJSA-N 0 0 184.239 0.180 10 0 ACAERN CCC[C@H]1NC(=O)[C@H](CC)NC1=O 82960321 573331988 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82991445 573348398 /nfs/dbraw/zinc/34/83/98/573348398.db2.gz AHYPDWMERDUDKQ-ZCFIWIBFSA-N 0 0 198.270 0.494 10 0 ACAERN C=C/C=C/C[C@H](NC(C)=O)C(=O)OC 308360970 573348399 /nfs/dbraw/zinc/34/83/99/573348399.db2.gz AWIDLPJMNLLAHI-CYNONHLPSA-N 0 0 197.234 0.796 10 0 ACAERN CC(C)C(=O)CN1CCN(C)[C@@H](C)C1 86276685 573348405 /nfs/dbraw/zinc/34/84/05/573348405.db2.gz QZHISMCYCXRABZ-JTQLQIEISA-N 0 0 198.310 0.847 10 0 ACAERN CCCC[C@@H](Cc1cnn(C)n1)NN 308556073 573348414 /nfs/dbraw/zinc/34/84/14/573348414.db2.gz ZZPXPZKBZRXMCH-QMMMGPOBSA-N 0 0 197.286 0.380 10 0 ACAERN CCC[C@@H](N)C(=O)c1cnn(C)n1 308351078 573348443 /nfs/dbraw/zinc/34/84/43/573348443.db2.gz YJXUNAFIHXVXPC-ZCFIWIBFSA-N 0 0 182.227 0.125 10 0 ACAERN C[C@H](CCO)NCc1ncccn1 132885987 573348473 /nfs/dbraw/zinc/34/84/73/573348473.db2.gz MFJHMYPODRDDNQ-MRVPVSSYSA-N 0 0 181.239 0.337 10 0 ACAERN O=C(C[C@H]1CCCOC1)OCCO 308358437 573348504 /nfs/dbraw/zinc/34/85/04/573348504.db2.gz BSKMKRIBVPMNAT-MRVPVSSYSA-N 0 0 188.223 0.339 10 0 ACAERN O=S1(=O)CCc2cc(CO)ccc21 117498257 573348505 /nfs/dbraw/zinc/34/85/05/573348505.db2.gz WFNLTEMUFYRNRL-UHFFFAOYSA-N 0 0 198.243 0.509 10 0 ACAERN O=C(NCCC1CC1)c1cnon1 308360863 573348576 /nfs/dbraw/zinc/34/85/76/573348576.db2.gz DLTMPUGDNHINPC-UHFFFAOYSA-N 0 0 181.195 0.600 10 0 ACAERN CC(C)C(=O)CN1CCN(C)CC1 86276293 573348588 /nfs/dbraw/zinc/34/85/88/573348588.db2.gz FEXMULNWWVRVSF-UHFFFAOYSA-N 0 0 184.283 0.459 10 0 ACAERN CO[C@H]1C[C@@](C)(NC(C)=O)CCO1 238365905 573348591 /nfs/dbraw/zinc/34/85/91/573348591.db2.gz UNCNKPGPGIXJSN-BDAKNGLRSA-N 0 0 187.239 0.664 10 0 ACAERN COCc1nc([C@@H](O)C2CC2)no1 308360828 573348631 /nfs/dbraw/zinc/34/86/31/573348631.db2.gz MEHKHFUJLNYDGP-ZETCQYMHSA-N 0 0 184.195 0.659 10 0 ACAERN COC(=O)c1ncn2ccc(N)cc12 238365479 573348643 /nfs/dbraw/zinc/34/86/43/573348643.db2.gz SGKRZRLOWRNBBC-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN CSc1nccn1CO 238364851 573348655 /nfs/dbraw/zinc/34/86/55/573348655.db2.gz UZAZYZCVNOTCEA-UHFFFAOYSA-N 0 0 144.199 0.555 10 0 ACAERN 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HCBDCYKIYFHIKQ-QFKPWTNMSA-N 0 0 185.223 0.298 10 0 ACAERN CO[C@@H]1CC[C@@H]2CC(=O)NC[C@@H]2O1 238362191 573366202 /nfs/dbraw/zinc/36/62/02/573366202.db2.gz DLCGWESKPKIPID-FJXKBIBVSA-N 0 0 185.223 0.274 10 0 ACAERN COC(=O)C(=O)c1nc(C)co1 238360892 573366209 /nfs/dbraw/zinc/36/62/09/573366209.db2.gz MQZFBUZRZQQANK-UHFFFAOYSA-N 0 0 169.136 0.339 10 0 ACAERN COC1(OC)CO[C@@H](C)CC1=O 238361788 573366215 /nfs/dbraw/zinc/36/62/15/573366215.db2.gz HCBUYMRTQLANOA-LURJTMIESA-N 0 0 174.196 0.353 10 0 ACAERN O=C1CO[C@H]([C@H]2CCSC2)CN1 258314995 573366221 /nfs/dbraw/zinc/36/62/21/573366221.db2.gz JYTVPNHJKLWGDN-BQBZGAKWSA-N 0 0 187.264 0.255 10 0 ACAERN O=C1CO[C@](O)(C(F)(F)F)C1 117694891 573366226 /nfs/dbraw/zinc/36/62/26/573366226.db2.gz NTGVPULMKNFTSL-BYPYZUCNSA-N 0 0 170.086 0.227 10 0 ACAERN CSCC[C@@H](O)[C@H]1CO1 238361031 573366262 /nfs/dbraw/zinc/36/62/62/573366262.db2.gz XDZGKPVGKDWNNV-PHDIDXHHSA-N 0 0 148.227 0.499 10 0 ACAERN OC[C@H]1CNc2cccc(F)c2O1 107129133 573366264 /nfs/dbraw/zinc/36/62/64/573366264.db2.gz GHFYSOPMHOKPLT-ZCFIWIBFSA-N 0 0 183.182 0.991 10 0 ACAERN C[C@H](C(=O)[O-])C1=CCC[N@H+](C)C1 258008066 573366275 /nfs/dbraw/zinc/36/62/75/573366275.db2.gz IWOHKYGYHVHZAE-ZETCQYMHSA-N 0 0 169.224 0.969 10 0 ACAERN CC/C=C\C(=O)N(C)[C@H](C)C(N)=O 308368519 573366301 /nfs/dbraw/zinc/36/63/01/573366301.db2.gz PCWORNPULOAJKN-KXTMECRCSA-N 0 0 184.239 0.285 10 0 ACAERN O=C1C[C@@H](O)[C@@H](c2ccccc2)N1 107125810 573366303 /nfs/dbraw/zinc/36/63/03/573366303.db2.gz STRUBKPCSSAFBR-PSASIEDQSA-N 0 0 177.203 0.609 10 0 ACAERN CNC(=S)N1CCCNC1=S 238361065 573366322 /nfs/dbraw/zinc/36/63/22/573366322.db2.gz AMYVBEZXGPSRHZ-UHFFFAOYSA-N 0 0 189.309 0.071 10 0 ACAERN CO[C@@H]1C(=O)[C@H]2CCC[C@@]21O 238360846 573366342 /nfs/dbraw/zinc/36/63/42/573366342.db2.gz AHFXJBCUPPWFER-LPBLVHEISA-N 0 0 156.181 0.115 10 0 ACAERN COC(=O)c1cc2[nH]nc(C)c2n1C 259609551 573366364 /nfs/dbraw/zinc/36/63/64/573366364.db2.gz MRDRFIVPHDDZLQ-UHFFFAOYSA-N 0 0 193.206 0.996 10 0 ACAERN COCOc1ncccc1O 238361069 573366372 /nfs/dbraw/zinc/36/63/72/573366372.db2.gz YVKWFYZHCMAVLQ-UHFFFAOYSA-N 0 0 155.153 0.770 10 0 ACAERN CCNCc1noc([C@H](C)COC)n1 308889422 573366378 /nfs/dbraw/zinc/36/63/78/573366378.db2.gz VUZAQVVTXUVRRP-SSDOTTSWSA-N 0 0 199.254 0.929 10 0 ACAERN Cc1noc(CC(=O)NC(C)(C)C)n1 74639255 573366394 /nfs/dbraw/zinc/36/63/94/573366394.db2.gz RVSLXEYVOZDDLL-UHFFFAOYSA-N 0 0 197.238 0.835 10 0 ACAERN O=C(/C=C\C1CC1)N[C@H]1CCOC1 308368813 573366405 /nfs/dbraw/zinc/36/64/05/573366405.db2.gz JLWXWKQFAMHQIN-TYRPZCRBSA-N 0 0 181.235 0.858 10 0 ACAERN COC1(OC)CCOC[C@H]1CO 238361273 573366406 /nfs/dbraw/zinc/36/64/06/573366406.db2.gz WGMZWYJEYCNCKJ-SSDOTTSWSA-N 0 0 176.212 0.004 10 0 ACAERN O=CCO 111332632 573366437 /nfs/dbraw/zinc/36/64/37/573366437.db2.gz JMCRDEBJJPRTPV-UPHRSURJSA-N 0 0 60.052 0.574 10 0 in-vitro ACAERN CCNC(=S)N(C)Cc1cc[nH]n1 308368629 573366528 /nfs/dbraw/zinc/36/65/28/573366528.db2.gz PGLSKGXDABWZFH-UHFFFAOYSA-N 0 0 198.295 0.736 10 0 ACAERN O=C1C[C@H](O)[C@@H](c2ccccc2)N1 107125812 573366552 /nfs/dbraw/zinc/36/65/52/573366552.db2.gz STRUBKPCSSAFBR-WCBMZHEXSA-N 0 0 177.203 0.609 10 0 ACAERN Cc1nc([C@]2(C)C[C@@H]2C)c(N)n1N 714683119 573366564 /nfs/dbraw/zinc/36/65/64/573366564.db2.gz ZQJSGAGVFVQTQN-SSDLBLMSSA-N 0 0 180.255 0.785 10 0 ACAERN Cc1ccc([C@@]2(C)CNC(=O)CO2)o1 258312745 573366567 /nfs/dbraw/zinc/36/65/67/573366567.db2.gz JWYVFBPNPICETI-SNVBAGLBSA-N 0 0 195.218 0.950 10 0 ACAERN O=C([O-])[C@H](CCO)C[NH2+]C1CCC1 258008549 573366611 /nfs/dbraw/zinc/36/66/11/573366611.db2.gz FFCZUYUOTORACR-SSDOTTSWSA-N 0 0 187.239 0.212 10 0 ACAERN NN[C@H](COC1CCC1)C1CC1 714913421 573366624 /nfs/dbraw/zinc/36/66/24/573366624.db2.gz AAOROFFIGMHZMF-SECBINFHSA-N 0 0 170.256 0.797 10 0 ACAERN Cc1nc(CN2CCOCC2)cn1C 258314915 573366638 /nfs/dbraw/zinc/36/66/38/573366638.db2.gz WBJDNHHTUMHTRD-UHFFFAOYSA-N 0 0 195.266 0.561 10 0 ACAERN COC[C@@H](N)c1noc(CC(C)C)n1 129762014 573366639 /nfs/dbraw/zinc/36/66/39/573366639.db2.gz QVEBJTAOWFRSQN-SSDOTTSWSA-N 0 0 199.254 0.914 10 0 ACAERN CC/C=C\C(=O)N(C)[C@@H](C)C(N)=O 308368520 573366646 /nfs/dbraw/zinc/36/66/46/573366646.db2.gz PCWORNPULOAJKN-RBSILHGTSA-N 0 0 184.239 0.285 10 0 ACAERN [NH3+]C[C@H](O)c1ccc(F)cc1C(=O)[O-] 258008181 573366663 /nfs/dbraw/zinc/36/66/63/573366663.db2.gz CPASROMFEPDORL-QMMMGPOBSA-N 0 0 199.181 0.516 10 0 ACAERN Cc1noc(CC(=O)NCC(C)C)n1 74639080 573366680 /nfs/dbraw/zinc/36/66/80/573366680.db2.gz GOUBXJYGLIKWHT-UHFFFAOYSA-N 0 0 197.238 0.693 10 0 ACAERN Cc1ncc([C@@H](O)C(C)(C)O)n1C 642815527 573366762 /nfs/dbraw/zinc/36/67/62/573366762.db2.gz GLSHNEXCPQNCND-MRVPVSSYSA-N 0 0 183.231 0.127 10 0 ACAERN O=c1cnc2cc(CO)ccc2[nH]1 258007927 573366768 /nfs/dbraw/zinc/36/67/68/573366768.db2.gz MOOYVICFJJYTIF-UHFFFAOYSA-N 0 0 176.175 0.828 10 0 ACAERN O=C(CCO)[C@@H]1CCCOC1 259429478 573369938 /nfs/dbraw/zinc/36/99/38/573369938.db2.gz UBPQJQSGIFLZKP-SSDOTTSWSA-N 0 0 158.197 0.365 10 0 ACAERN CCn1c(C[NH+](C)C)cnc1C(=O)[O-] 258324930 573369960 /nfs/dbraw/zinc/36/99/60/573369960.db2.gz WTBSWVQFVCEEIG-UHFFFAOYSA-N 0 0 197.238 0.663 10 0 ACAERN O=C1CCC[C@@H]2[C@@H](CO)CCCN12 107129555 573369966 /nfs/dbraw/zinc/36/99/66/573369966.db2.gz OKCMJILQYPIACK-RKDXNWHRSA-N 0 0 183.251 0.770 10 0 ACAERN C[C@@H]1CCO[C@H]1C(=O)NC1CC(O)C1 124208510 573369979 /nfs/dbraw/zinc/36/99/79/573369979.db2.gz SUNPAWAGGGQZOI-MDVIFZSFSA-N 0 0 199.250 0.051 10 0 ACAERN CC(C)(F)N1CC[NH2+][C@H](C(=O)[O-])C1 107134335 573369983 /nfs/dbraw/zinc/36/99/83/573369983.db2.gz FYDPHAUQOWDVLA-LURJTMIESA-N 0 0 190.218 0.050 10 0 ACAERN COC(=O)[C@H](C)NOCC(C)C 133112687 573370015 /nfs/dbraw/zinc/37/00/15/573370015.db2.gz ONYCSNVOUYXXPM-ZETCQYMHSA-N 0 0 175.228 0.725 10 0 ACAERN Cc1cccc(NC(=O)CON)c1 86335347 573370037 /nfs/dbraw/zinc/37/00/37/573370037.db2.gz UFBAMBNGBLCPPQ-UHFFFAOYSA-N 0 0 180.207 0.824 10 0 ACAERN C[C@H](ON)C(=O)NC1CCCC1 86335476 573370053 /nfs/dbraw/zinc/37/00/53/573370053.db2.gz OBTMVVMILFHNLS-LURJTMIESA-N 0 0 172.228 0.324 10 0 ACAERN CO[C@@H]1CCC[C@@H](ON)C1 86335341 573370060 /nfs/dbraw/zinc/37/00/60/573370060.db2.gz IZJNFKJSPRFZNQ-RNFRBKRXSA-N 0 0 145.202 0.834 10 0 ACAERN CO[C@H]1CCC[C@H](ON)C1 86335339 573370092 /nfs/dbraw/zinc/37/00/92/573370092.db2.gz IZJNFKJSPRFZNQ-BQBZGAKWSA-N 0 0 145.202 0.834 10 0 ACAERN NOCC(=O)Nc1ccccc1F 86335349 573370115 /nfs/dbraw/zinc/37/01/15/573370115.db2.gz CERKSWWWDWNBNZ-UHFFFAOYSA-N 0 0 184.170 0.655 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]2COCC[C@@H]2C1 107130908 573370139 /nfs/dbraw/zinc/37/01/39/573370139.db2.gz KDHHBYLVCOMHRQ-CSMHCCOUSA-N 0 0 185.223 0.086 10 0 ACAERN CO[C@H]1C[C@](C)(NC(C)=O)CCO1 238369762 573370142 /nfs/dbraw/zinc/37/01/42/573370142.db2.gz UNCNKPGPGIXJSN-RKDXNWHRSA-N 0 0 187.239 0.664 10 0 ACAERN CC[C@@H](O)n1ccnn1 117851799 573370148 /nfs/dbraw/zinc/37/01/48/573370148.db2.gz POGAWEJUWSRGHA-RXMQYKEDSA-N 0 0 127.147 0.179 10 0 ACAERN C[C@H](O)CC1(C(=O)[O-])CC[NH2+]CC1 86341268 573370172 /nfs/dbraw/zinc/37/01/72/573370172.db2.gz HWVQWZWOPNTKQE-ZETCQYMHSA-N 0 0 187.239 0.212 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2CCC(=O)[C@@H]21 238369873 573370219 /nfs/dbraw/zinc/37/02/19/573370219.db2.gz WPAODFNHYFZBGZ-JKMUOGBPSA-N 0 0 168.192 0.775 10 0 ACAERN O=C(CCO)[C@H]1CCCOC1 259429481 573370235 /nfs/dbraw/zinc/37/02/35/573370235.db2.gz UBPQJQSGIFLZKP-ZETCQYMHSA-N 0 0 158.197 0.365 10 0 ACAERN CCO[C@H]1CO[C@@]1(C)C(C)=O 214794925 573370252 /nfs/dbraw/zinc/37/02/52/573370252.db2.gz XBICPMXEXOFAPK-YUMQZZPRSA-N 0 0 158.197 0.769 10 0 ACAERN C[C@@H](ON)C(=O)N1CCCCC1 86335414 573370261 /nfs/dbraw/zinc/37/02/61/573370261.db2.gz AVUTVBNFQKDQPS-SSDOTTSWSA-N 0 0 172.228 0.278 10 0 ACAERN COc1ccnc([C@H]2CNC(=O)C2)c1 238370647 573370267 /nfs/dbraw/zinc/37/02/67/573370267.db2.gz SGVISKSSGOJIJC-SSDOTTSWSA-N 0 0 192.218 0.694 10 0 ACAERN O=C1NC[C@@H]2COCC[C@H]2O1 259429447 573370296 /nfs/dbraw/zinc/37/02/96/573370296.db2.gz UBDZJYZNKAPZMS-PHDIDXHHSA-N 0 0 157.169 0.131 10 0 ACAERN CCN1C(=O)C[C@H](C(=O)OC)C1(C)C 259099171 573370308 /nfs/dbraw/zinc/37/03/08/573370308.db2.gz AHPFLFCXOGHEST-SSDOTTSWSA-N 0 0 199.250 0.806 10 0 ACAERN NOCc1cc(C(N)=O)ccc1F 86335615 573370319 /nfs/dbraw/zinc/37/03/19/573370319.db2.gz UAIAVBSVOJHZCG-UHFFFAOYSA-N 0 0 184.170 0.315 10 0 ACAERN Cc1ncc(CS(C)(=O)=O)o1 258322791 573370324 /nfs/dbraw/zinc/37/03/24/573370324.db2.gz WOKVSFMFSYUKHL-UHFFFAOYSA-N 0 0 175.209 0.528 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2COCC[C@@H]2C1 107130905 573370330 /nfs/dbraw/zinc/37/03/30/573370330.db2.gz KDHHBYLVCOMHRQ-GJMOJQLCSA-N 0 0 185.223 0.086 10 0 ACAERN O=C([O-])/C=C\C[C@@H]1CCC[NH2+]1 258326033 573370340 /nfs/dbraw/zinc/37/03/40/573370340.db2.gz WQVKZJVGGNLLTP-XZVAZARWSA-N 0 0 155.197 0.769 10 0 ACAERN CC(C)(C)C1=N[C@H]2C[NH2+]C[C@H]2O1 258014273 573370342 /nfs/dbraw/zinc/37/03/42/573370342.db2.gz PMVSLATYCHLTMT-NKWVEPMBSA-N 0 0 168.240 0.802 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)NC1CC(O)C1 124208709 573370362 /nfs/dbraw/zinc/37/03/62/573370362.db2.gz SUNPAWAGGGQZOI-DFAZKQQPSA-N 0 0 199.250 0.051 10 0 ACAERN O=C(Cc1cocn1)N1CCCC1 74686532 573370395 /nfs/dbraw/zinc/37/03/95/573370395.db2.gz PUPDJBPQLFAZJI-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN NCc1ncn(-c2ccc(F)cc2)n1 107135565 573370412 /nfs/dbraw/zinc/37/04/12/573370412.db2.gz PUVWNHZNORDVAC-UHFFFAOYSA-N 0 0 192.197 0.865 10 0 ACAERN CC[C@@H](C)NC(=O)[C@H](C)ON 86335363 573370430 /nfs/dbraw/zinc/37/04/30/573370430.db2.gz ATRCBZPBESCKSP-RITPCOANSA-N 0 0 160.217 0.180 10 0 ACAERN COC(=O)[C@H](CCO)CSC 258320501 573370482 /nfs/dbraw/zinc/37/04/82/573370482.db2.gz XSNJDBWNCIGSAY-ZCFIWIBFSA-N 0 0 178.253 0.521 10 0 ACAERN COCCc1ncc2n1CC[C@H](O)C2 258016472 573370487 /nfs/dbraw/zinc/37/04/87/573370487.db2.gz BQXAYVAYPQXBRZ-VIFPVBQESA-N 0 0 196.250 0.379 10 0 ACAERN NOCC(=O)Nc1cccc(F)c1 86335404 573370541 /nfs/dbraw/zinc/37/05/41/573370541.db2.gz RSWDKXRROFCLFO-UHFFFAOYSA-N 0 0 184.170 0.655 10 0 ACAERN C[C@H]1CCO[C@@H]1C(=O)NC1CC(O)C1 124208262 573370543 /nfs/dbraw/zinc/37/05/43/573370543.db2.gz SUNPAWAGGGQZOI-KRTGUUSXSA-N 0 0 199.250 0.051 10 0 ACAERN C[NH2+]C[C@@H](C(=O)[O-])c1cccc(O)c1 258326131 573370548 /nfs/dbraw/zinc/37/05/48/573370548.db2.gz YGCFELPCMNIZKK-SECBINFHSA-N 0 0 195.218 0.780 10 0 ACAERN CCOc1cnn(C[NH2+]C)c1 258014083 573370561 /nfs/dbraw/zinc/37/05/61/573370561.db2.gz RCMBOWZYYAGLNO-UHFFFAOYSA-N 0 0 155.201 0.459 10 0 ACAERN C[C@]1(CCCO)CC[C@H](C(=O)[O-])[NH2+]1 258323068 573370589 /nfs/dbraw/zinc/37/05/89/573370589.db2.gz XTFJWZQMZRMYQZ-APPZFPTMSA-N 0 0 187.239 0.354 10 0 ACAERN O=C(Cc1cocn1)N1CCOCC1 74686549 573370604 /nfs/dbraw/zinc/37/06/04/573370604.db2.gz FPYLYLPIDRWQPZ-UHFFFAOYSA-N 0 0 196.206 0.076 10 0 ACAERN NOCC[C@@H]1CCCO1 86335452 573370615 /nfs/dbraw/zinc/37/06/15/573370615.db2.gz AVLBRATXXJXTLH-LURJTMIESA-N 0 0 131.175 0.446 10 0 ACAERN CN1C(=O)Cc2cnc(Cl)nc21 107129979 573370634 /nfs/dbraw/zinc/37/06/34/573370634.db2.gz MTAFMEFZDADRMV-UHFFFAOYSA-N 0 0 183.598 0.649 10 0 ACAERN CC[C@H](C)NC(=O)[C@@H](C)ON 86335361 573370686 /nfs/dbraw/zinc/37/06/86/573370686.db2.gz ATRCBZPBESCKSP-NTSWFWBYSA-N 0 0 160.217 0.180 10 0 ACAERN CCc1nnc(CC(=O)OC)n1C 259610169 573370718 /nfs/dbraw/zinc/37/07/18/573370718.db2.gz DSSFXZDALHJGPF-UHFFFAOYSA-N 0 0 183.211 0.093 10 0 ACAERN NOCCc1cccc2c1CC(=O)N2 258016540 573370737 /nfs/dbraw/zinc/37/07/37/573370737.db2.gz HSOJLSRIACRXRL-UHFFFAOYSA-N 0 0 192.218 0.614 10 0 ACAERN C[C@H](ON)C(=O)N1CCCCC1 86335413 573370771 /nfs/dbraw/zinc/37/07/71/573370771.db2.gz AVUTVBNFQKDQPS-ZETCQYMHSA-N 0 0 172.228 0.278 10 0 ACAERN C[C@H](O)C[C@@]1(C(=O)[O-])CCC[NH2+]C1 86341328 573370780 /nfs/dbraw/zinc/37/07/80/573370780.db2.gz WBZYMPBTIWAOGV-CBAPKCEASA-N 0 0 187.239 0.212 10 0 ACAERN COC(=O)CCC[C@H]1CCC(=O)N1 259610142 573370818 /nfs/dbraw/zinc/37/08/18/573370818.db2.gz DRKOWYCFJYTLTR-ZETCQYMHSA-N 0 0 185.223 0.608 10 0 ACAERN COC(=O)[C@@H](CCO)CSC 258320499 573370833 /nfs/dbraw/zinc/37/08/33/573370833.db2.gz XSNJDBWNCIGSAY-LURJTMIESA-N 0 0 178.253 0.521 10 0 ACAERN CCO[C@@H]1CO[C@@]1(C)C(C)=O 214794882 573370870 /nfs/dbraw/zinc/37/08/70/573370870.db2.gz XBICPMXEXOFAPK-SFYZADRCSA-N 0 0 158.197 0.769 10 0 ACAERN O=C([O-])Cc1nc([C@@H]2CCC[NH2+]2)no1 258014812 573370884 /nfs/dbraw/zinc/37/08/84/573370884.db2.gz MYMJBVAATJVLSM-YFKPBYRVSA-N 0 0 197.194 0.121 10 0 ACAERN CC[C@H](C)[C@H](NN)[C@@H]1C[C@@H]1OC 689948388 573370889 /nfs/dbraw/zinc/37/08/89/573370889.db2.gz FECCWCXZFJLBLX-KZVJFYERSA-N 0 0 172.272 0.899 10 0 ACAERN COc1cccc(NC(=O)CON)c1 86335402 573370893 /nfs/dbraw/zinc/37/08/93/573370893.db2.gz HACKUMWATVUTCV-UHFFFAOYSA-N 0 0 196.206 0.524 10 0 ACAERN NOCc1cccc(C(N)=O)c1 86335219 573370932 /nfs/dbraw/zinc/37/09/32/573370932.db2.gz ORJOZZPQNUWSDJ-UHFFFAOYSA-N 0 0 166.180 0.176 10 0 ACAERN OCc1nnc2c(F)cccn12 258637618 573370964 /nfs/dbraw/zinc/37/09/64/573370964.db2.gz YKYTYQKZOPPOQY-UHFFFAOYSA-N 0 0 167.143 0.361 10 0 ACAERN C[C@@H](CO)[C@H](O)C1=CCCOC1 238380325 573370966 /nfs/dbraw/zinc/37/09/66/573370966.db2.gz MJSIJCNCQUUYNA-CBAPKCEASA-N 0 0 172.224 0.322 10 0 ACAERN Cn1c(C(=O)[O-])c(N)c2c[nH+]ccc21 107134893 573371014 /nfs/dbraw/zinc/37/10/14/573371014.db2.gz VKRKKDJATMIOFG-UHFFFAOYSA-N 0 0 191.190 0.854 10 0 ACAERN CCc1noc(CON)n1 86335366 573371025 /nfs/dbraw/zinc/37/10/25/573371025.db2.gz YMNSVJVXGBEKLT-UHFFFAOYSA-N 0 0 143.146 0.022 10 0 ACAERN Nc1cnc(CO)c(OCC2CC2)c1 238651772 573371082 /nfs/dbraw/zinc/37/10/82/573371082.db2.gz GAAVIYPLOMSTOE-UHFFFAOYSA-N 0 0 194.234 0.945 10 0 ACAERN C[C@@H](ON)C(=O)Nc1ccccc1 86335629 573371089 /nfs/dbraw/zinc/37/10/89/573371089.db2.gz ITPMVCISHWZOGJ-SSDOTTSWSA-N 0 0 180.207 0.904 10 0 ACAERN [NH3+]CCc1c(F)c(O)cc(O)c1F 258014173 573371116 /nfs/dbraw/zinc/37/11/16/573371116.db2.gz HQGHRLYSNCHJCP-UHFFFAOYSA-N 0 0 189.161 0.877 10 0 ACAERN C[C@H](O)C[C@]1(C(=O)[O-])CCC[NH2+]C1 86341324 573371165 /nfs/dbraw/zinc/37/11/65/573371165.db2.gz WBZYMPBTIWAOGV-IONNQARKSA-N 0 0 187.239 0.212 10 0 ACAERN CCCCOCCON 86335356 573371199 /nfs/dbraw/zinc/37/11/99/573371199.db2.gz AHVOZHZDOSIXKY-UHFFFAOYSA-N 0 0 133.191 0.693 10 0 ACAERN C[C@@H](O)C[C@@]1(C(=O)[O-])CCC[NH2+]C1 86341329 573371206 /nfs/dbraw/zinc/37/12/06/573371206.db2.gz WBZYMPBTIWAOGV-APPZFPTMSA-N 0 0 187.239 0.212 10 0 ACAERN CN[C@@H](NN)c1c[nH]c2ccccc12 259099279 573371237 /nfs/dbraw/zinc/37/12/37/573371237.db2.gz DWMZPORIYYTLHQ-JTQLQIEISA-N 0 0 190.250 0.849 10 0 ACAERN C[C@@H]1Nc2ccc(N)cc2OC1=O 259428414 573371270 /nfs/dbraw/zinc/37/12/70/573371270.db2.gz YYXNGRUZKUQNCF-YFKPBYRVSA-N 0 0 178.191 0.988 10 0 ACAERN CCn1nc(C)cc1CON 86335550 573371279 /nfs/dbraw/zinc/37/12/79/573371279.db2.gz IBUSTMXOUPKDIK-UHFFFAOYSA-N 0 0 155.201 0.602 10 0 ACAERN [O-][n+]1onc2cccc(F)c21 258639764 573371299 /nfs/dbraw/zinc/37/12/99/573371299.db2.gz YQDACBQBNTUIBY-UHFFFAOYSA-N 0 0 154.100 0.600 10 0 ACAERN CON(C)C(=O)[C@H](O)CC(C)(C)C 308365610 573371305 /nfs/dbraw/zinc/37/13/05/573371305.db2.gz NYVIXTNULFVCTG-SSDOTTSWSA-N 0 0 189.255 0.803 10 0 ACAERN CC(C)n1ccc(CON)n1 86335593 573371339 /nfs/dbraw/zinc/37/13/39/573371339.db2.gz BYVNTZITVMFEKD-UHFFFAOYSA-N 0 0 155.201 0.854 10 0 ACAERN COc1cccc(CON)n1 86335543 573371347 /nfs/dbraw/zinc/37/13/47/573371347.db2.gz YNHXSOKEGLBJHS-UHFFFAOYSA-N 0 0 154.169 0.481 10 0 ACAERN CC1(C)O[C@@H]2[C@@H](C=C(F)[C@@H]2O)O1 117797419 573371355 /nfs/dbraw/zinc/37/13/55/573371355.db2.gz KXHQSLVTKGWHSK-DSYKOEDSSA-N 0 0 174.171 0.734 10 0 ACAERN O=C(NCCC[NH+]1CCC1)C1CC1 308370092 573371366 /nfs/dbraw/zinc/37/13/66/573371366.db2.gz KITWVJMTZYHJPN-UHFFFAOYSA-N 0 0 182.267 0.608 10 0 ACAERN CC(C)(C)C1=N[C@@H]2C[NH2+]C[C@@H]2O1 258014280 573371379 /nfs/dbraw/zinc/37/13/79/573371379.db2.gz PMVSLATYCHLTMT-RQJHMYQMSA-N 0 0 168.240 0.802 10 0 ACAERN C[C@]1([C@@H]2CCOC2)CCC(=O)N1 258637660 573371421 /nfs/dbraw/zinc/37/14/21/573371421.db2.gz YLKLOTKBWYSMSM-VXNVDRBHSA-N 0 0 169.224 0.692 10 0 ACAERN CC(C)CCOCCON 86335314 573371424 /nfs/dbraw/zinc/37/14/24/573371424.db2.gz CAAWTCVZPZYBLO-UHFFFAOYSA-N 0 0 147.218 0.939 10 0 ACAERN CCC[C@@H]1OC(=O)N(C)[C@@H]1CO 258320486 573371429 /nfs/dbraw/zinc/37/14/29/573371429.db2.gz UGOYENJJBFZGQO-RQJHMYQMSA-N 0 0 173.212 0.598 10 0 ACAERN Cc1cc(O)cc(C[C@@H]([NH3+])C(=O)[O-])c1 214793799 573371431 /nfs/dbraw/zinc/37/14/31/573371431.db2.gz VONTVSKGTULKSK-SECBINFHSA-N 0 0 195.218 0.655 10 0 ACAERN CC(C)[C@@H](C)NC(=O)CON 86335396 573371448 /nfs/dbraw/zinc/37/14/48/573371448.db2.gz KPXSNIBPGAEWJQ-ZCFIWIBFSA-N 0 0 160.217 0.037 10 0 ACAERN Nc1cc(N)c(O)cc1N 117817295 573371454 /nfs/dbraw/zinc/37/14/54/573371454.db2.gz VXQCQITYZGSQCJ-UHFFFAOYSA-N 0 0 139.158 0.139 10 0 ACAERN NC(=O)c1cc(C(F)F)on1 258015788 573371460 /nfs/dbraw/zinc/37/14/60/573371460.db2.gz NMKZOXCLSZKZFB-UHFFFAOYSA-N 0 0 162.095 0.711 10 0 ACAERN COCCCNC(=O)Cc1cocn1 74686546 573371475 /nfs/dbraw/zinc/37/14/75/573371475.db2.gz BBOANIBAMKDPKC-UHFFFAOYSA-N 0 0 198.222 0.370 10 0 ACAERN CC(C)n1ncnc1CON 86335328 573371480 /nfs/dbraw/zinc/37/14/80/573371480.db2.gz JWPZYYDDBDTYCO-UHFFFAOYSA-N 0 0 156.189 0.249 10 0 ACAERN O=C([O-])CN1CCc2c[nH+]ccc21 258016174 573371514 /nfs/dbraw/zinc/37/15/14/573371514.db2.gz BNHWFHCRHPJBPU-UHFFFAOYSA-N 0 0 178.191 0.529 10 0 ACAERN C[C@H](ON)C(=O)Nc1ccccc1 86335628 573371529 /nfs/dbraw/zinc/37/15/29/573371529.db2.gz ITPMVCISHWZOGJ-ZETCQYMHSA-N 0 0 180.207 0.904 10 0 ACAERN CN1CCC(=O)[C@@H]1C1CC1 107156397 573379402 /nfs/dbraw/zinc/37/94/02/573379402.db2.gz UBSZDGUJQGXODX-QMMMGPOBSA-N 0 0 139.198 0.670 10 0 ACAERN CNC(=O)[C@H](C[NH3+])c1cccc(F)c1 258640533 573379409 /nfs/dbraw/zinc/37/94/09/573379409.db2.gz SDCHSRJSWSYRCC-SECBINFHSA-N 0 0 196.225 0.614 10 0 ACAERN COc1cnc2[nH]c(=O)ccc2c1 238373415 573379421 /nfs/dbraw/zinc/37/94/21/573379421.db2.gz VQBAMYDCWHDTDE-UHFFFAOYSA-N 0 0 176.175 0.932 10 0 ACAERN CO[C@H]1OCCC[C@H]1NC(C)=O 238373715 573379427 /nfs/dbraw/zinc/37/94/27/573379427.db2.gz ZXFUFTLJGGOKHJ-SFYZADRCSA-N 0 0 173.212 0.274 10 0 ACAERN COc1nc(C)ccc1[C@@H]([NH3+])C(=O)[O-] 238372502 573379435 /nfs/dbraw/zinc/37/94/35/573379435.db2.gz QISDXSQIVYEGIQ-SSDOTTSWSA-N 0 0 196.206 0.483 10 0 ACAERN CC[S@@](=O)NCc1ccc(N)nc1 308377044 573379447 /nfs/dbraw/zinc/37/94/47/573379447.db2.gz ASBFPAPJTFZMCI-CYBMUJFWSA-N 0 0 199.279 0.437 10 0 ACAERN CC(C)[C@@H]1C(=O)CCN1C 107156782 573379466 /nfs/dbraw/zinc/37/94/66/573379466.db2.gz SGZOQHNPQRXPPV-MRVPVSSYSA-N 0 0 141.214 0.916 10 0 ACAERN C[C@@H](CO)[NH+]1CCC(C(=O)[O-])CC1 238373111 573378724 /nfs/dbraw/zinc/37/87/24/573378724.db2.gz WGHIDVRLQDXSNK-ZETCQYMHSA-N 0 0 187.239 0.164 10 0 ACAERN [NH3+][C@H]1CCCc2c(C(=O)[O-])ncn21 258018797 573378727 /nfs/dbraw/zinc/37/87/27/573378727.db2.gz AGPDAXBSSWFZNB-ZCFIWIBFSA-N 0 0 181.195 0.375 10 0 ACAERN CCCC1([C@H]([NH3+])CC(=O)[O-])COC1 258493049 573378734 /nfs/dbraw/zinc/37/87/34/573378734.db2.gz DBGBOXZENCXDRA-SSDOTTSWSA-N 0 0 187.239 0.605 10 0 ACAERN O=C([O-])[C@H]1C=C[C@@H]([NH+]2CC=CC2)C1 117899158 573378763 /nfs/dbraw/zinc/37/87/63/573378763.db2.gz WNVSGUAGRAKZGA-DTWKUNHWSA-N 0 0 179.219 0.888 10 0 ACAERN COC(=O)[C@](N)(CO)C1CCCC1 238799820 573378791 /nfs/dbraw/zinc/37/87/91/573378791.db2.gz RKMIIKMVKSEBAB-VIFPVBQESA-N 0 0 187.239 0.039 10 0 ACAERN C[NH2+]CCC1(C(=O)[O-])CC1 107156989 573378800 /nfs/dbraw/zinc/37/88/00/573378800.db2.gz XZZIFUXHHWBOQB-UHFFFAOYSA-N 0 0 143.186 0.461 10 0 ACAERN COC1=CC=CN=C(OC)[C@H]1C(N)=O 238373939 573378848 /nfs/dbraw/zinc/37/88/48/573378848.db2.gz ZXQURIXGDQGTSK-SSDOTTSWSA-N 0 0 196.206 0.190 10 0 ACAERN COCCONCC1CCC1 133151630 573378862 /nfs/dbraw/zinc/37/88/62/573378862.db2.gz FTGDJHSALBSVGL-UHFFFAOYSA-N 0 0 159.229 0.954 10 0 ACAERN CNC(=O)c1ccc2c(c1N)OCO2 117918613 573378865 /nfs/dbraw/zinc/37/88/65/573378865.db2.gz HRNLLGSBOSLOIU-UHFFFAOYSA-N 0 0 194.190 0.357 10 0 ACAERN COc1cnc2[nH]nc(C=O)c2c1 238373786 573378918 /nfs/dbraw/zinc/37/89/18/573378918.db2.gz VDOFFMPUKPQVPV-UHFFFAOYSA-N 0 0 177.163 0.779 10 0 ACAERN COC(=O)C1(N)[C@@H](C)[C@@H]1C 238373781 573378925 /nfs/dbraw/zinc/37/89/25/573378925.db2.gz AUGITUAZHQHARF-WHFBIAKZSA-N 0 0 143.186 0.143 10 0 ACAERN CCCc1nc(CCO)no1 258017610 573378939 /nfs/dbraw/zinc/37/89/39/573378939.db2.gz NEUKANLQDZMRJY-UHFFFAOYSA-N 0 0 156.185 0.557 10 0 ACAERN CCC[C@](C)(O)Cc1cn(C)nn1 78042230 573378959 /nfs/dbraw/zinc/37/89/59/573378959.db2.gz ZYOPKBIVCSFCRF-VIFPVBQESA-N 0 0 183.255 0.909 10 0 ACAERN CC[C@@H](NN)C1CC1 83057726 573378975 /nfs/dbraw/zinc/37/89/75/573378975.db2.gz MWFMLZUAHDHZCC-ZCFIWIBFSA-N 0 0 114.192 0.638 10 0 ACAERN CO[C@H]1OCC(=O)[C@@H]1C 238373166 573378982 /nfs/dbraw/zinc/37/89/82/573378982.db2.gz ZUKCCYWJYWKIOE-NJGYIYPDSA-N 0 0 130.143 0.194 10 0 ACAERN COCCONC[C@H]1CCOC1 133142453 573379026 /nfs/dbraw/zinc/37/90/26/573379026.db2.gz LHIYJNCTSFAKSF-MRVPVSSYSA-N 0 0 175.228 0.191 10 0 ACAERN C[NH2+]CC1(C(=O)[O-])CCC1 107156985 573379027 /nfs/dbraw/zinc/37/90/27/573379027.db2.gz LHJSNGYXLMLYIC-UHFFFAOYSA-N 0 0 143.186 0.461 10 0 ACAERN [NH3+]CC(=O)NC[C@@H]1C[C@H]1C1CC1 308377854 573379083 /nfs/dbraw/zinc/37/90/83/573379083.db2.gz OQIXJPSENMKVMJ-YUMQZZPRSA-N 0 0 168.240 0.107 10 0 ACAERN COCCONCc1ccoc1 133155870 573379089 /nfs/dbraw/zinc/37/90/89/573379089.db2.gz NNVQGSBFYCYWEE-UHFFFAOYSA-N 0 0 171.196 0.947 10 0 ACAERN O=Cc1cnc2c(n1)CCC2 107157261 573379093 /nfs/dbraw/zinc/37/90/93/573379093.db2.gz WOJSZLROXLIXPD-UHFFFAOYSA-N 0 0 148.165 0.778 10 0 ACAERN C[N@@H+]1CC[C@H](c2nc(=O)o[n-]2)C1 258017606 573379120 /nfs/dbraw/zinc/37/91/20/573379120.db2.gz NENBDCSQNQMMSH-YFKPBYRVSA-N 0 0 169.184 0.194 10 0 ACAERN COc1cnc2c(c1)OCCN2 238373075 573379138 /nfs/dbraw/zinc/37/91/38/573379138.db2.gz UKEYUYCPAUTKRP-UHFFFAOYSA-N 0 0 166.180 0.895 10 0 ACAERN COC(=O)c1cc(O)cnc1F 238373477 573379148 /nfs/dbraw/zinc/37/91/48/573379148.db2.gz PCAWXSJRZLXATH-UHFFFAOYSA-N 0 0 171.127 0.713 10 0 ACAERN CO[C@H]1C(=O)[C@@H]2C[C@@]23C[C@@H]13 238373982 573379163 /nfs/dbraw/zinc/37/91/63/573379163.db2.gz ZMSQQVWHAXXNJJ-DGCAKLBHSA-N 0 0 138.166 0.610 10 0 ACAERN CCCNC(=O)c1ccno1 74713478 573379166 /nfs/dbraw/zinc/37/91/66/573379166.db2.gz CZINZBUZCTVDSK-UHFFFAOYSA-N 0 0 154.169 0.814 10 0 ACAERN COC(=O)[C@@H]1NC[C@@H]2[C@H](C)[C@H]12 258641153 573379183 /nfs/dbraw/zinc/37/91/83/573379183.db2.gz YSSQZPCNEPTPKO-BNHYGAARSA-N 0 0 155.197 0.013 10 0 ACAERN [NH3+]CC(=O)NC[C@H]1C[C@H]1C1CC1 308377848 573379228 /nfs/dbraw/zinc/37/92/28/573379228.db2.gz OQIXJPSENMKVMJ-SFYZADRCSA-N 0 0 168.240 0.107 10 0 ACAERN COc1cnc2n[nH]nc2c1 238373930 573379235 /nfs/dbraw/zinc/37/92/35/573379235.db2.gz XTPCVILSGBWTQE-UHFFFAOYSA-N 0 0 150.141 0.362 10 0 ACAERN CN1C(=O)NC[C@H]1C1CCOCC1 259092841 573379250 /nfs/dbraw/zinc/37/92/50/573379250.db2.gz PIESASYDAZEZFB-QMMMGPOBSA-N 0 0 184.239 0.437 10 0 ACAERN COc1cc(CNO)cc(O)c1OC 258016808 573379265 /nfs/dbraw/zinc/37/92/65/573379265.db2.gz DGEPFNCONVYEPB-UHFFFAOYSA-N 0 0 199.206 0.888 10 0 ACAERN C[C@]1(C(=O)[O-])C[C@H]([C@H]2CCCO2)C[NH2+]1 258018551 573379288 /nfs/dbraw/zinc/37/92/88/573379288.db2.gz BKSKZUXSZHDYGC-QXFUBDJGSA-N 0 0 199.250 0.618 10 0 ACAERN COC(=O)C1(C(N)=O)[C@@H](C)CC[C@@H]1C 238372482 573379290 /nfs/dbraw/zinc/37/92/90/573379290.db2.gz 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/nfs/dbraw/zinc/38/44/46/573384446.db2.gz LVWLLHAHFRQKFQ-DSYKOEDSSA-N 0 0 197.242 0.425 10 0 ACAERN O=C1C[C@@H](O)CN1CCCOC1CC1 717384967 573386425 /nfs/dbraw/zinc/38/64/25/573386425.db2.gz ACDVVBAKRARAJZ-MRVPVSSYSA-N 0 0 199.250 0.149 10 0 ACAERN COC(=O)[C@@](C)(CO)SC 238376985 573386430 /nfs/dbraw/zinc/38/64/30/573386430.db2.gz FJJDKCYFFWRKJR-ZCFIWIBFSA-N 0 0 164.226 0.273 10 0 ACAERN C[C@H]1CN(C)CCN1C(=O)C1CCC1 74755633 573386433 /nfs/dbraw/zinc/38/64/33/573386433.db2.gz FEHBRWRRAPWYMQ-VIFPVBQESA-N 0 0 196.294 0.949 10 0 ACAERN CC[C@@H](O)CNOCC(F)(F)F 133184799 573386464 /nfs/dbraw/zinc/38/64/64/573386464.db2.gz NEVVPNRHHIYRAI-RXMQYKEDSA-N 0 0 187.161 0.841 10 0 ACAERN C[C@H]1CCCN2C(=O)N(C)C(=O)[C@H]12 235585819 573386495 /nfs/dbraw/zinc/38/64/95/573386495.db2.gz WWGVSKKFHPCAFX-BQBZGAKWSA-N 0 0 182.223 0.679 10 0 ACAERN C[C@@H](O)CCCOCCO 86358054 573386496 /nfs/dbraw/zinc/38/64/96/573386496.db2.gz MLGNYLJPENXZDQ-SSDOTTSWSA-N 0 0 148.202 0.156 10 0 ACAERN C[N@@H+]1CC[C@]2(C[C@@H]2C(=O)[O-])C1 107158378 573386511 /nfs/dbraw/zinc/38/65/11/573386511.db2.gz KRPYFAQZLAYPJO-SVRRBLITSA-N 0 0 155.197 0.413 10 0 ACAERN Cc1nonc1CC[C@@H](C)O 86358157 573385772 /nfs/dbraw/zinc/38/57/72/573385772.db2.gz LNMGCYAUKJMSGY-RXMQYKEDSA-N 0 0 156.185 0.691 10 0 ACAERN C[C@@H]1C(=O)NCCN1C(=O)C(C)(C)C 74755947 573385773 /nfs/dbraw/zinc/38/57/73/573385773.db2.gz INMXKBZXMSFMTB-SSDOTTSWSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@H](CCO)[C@@H](C)O 86358273 573385779 /nfs/dbraw/zinc/38/57/79/573385779.db2.gz AGLNAJARPYHBQX-RNFRBKRXSA-N 0 0 132.203 0.776 10 0 ACAERN CC(C)[C@H](C)NC=O 78205608 573385800 /nfs/dbraw/zinc/38/58/00/573385800.db2.gz ZPDGQGUHCOIMBK-LURJTMIESA-N 0 0 115.176 0.777 10 0 ACAERN COc1cc(N)cc(C(C)=O)n1 238375943 573385833 /nfs/dbraw/zinc/38/58/33/573385833.db2.gz UCPKXPICDUOMMU-UHFFFAOYSA-N 0 0 166.180 0.875 10 0 ACAERN OCCC[C@@H]1CCC[C@@H]1O 86357641 573386550 /nfs/dbraw/zinc/38/65/50/573386550.db2.gz NBJWIKQKGGZQHB-YUMQZZPRSA-N 0 0 144.214 0.920 10 0 ACAERN O=C(N[C@@H]1CCCO1)N1CCCC1 74753664 573385867 /nfs/dbraw/zinc/38/58/67/573385867.db2.gz NQUMUFJGGOSCFS-QMMMGPOBSA-N 0 0 184.239 0.928 10 0 ACAERN O=C(NC1CC1)N[C@@H]1CCCO1 74753653 573385878 /nfs/dbraw/zinc/38/58/78/573385878.db2.gz XLKUKYYPXZXKCT-ZETCQYMHSA-N 0 0 170.212 0.585 10 0 ACAERN COCCNC(=O)c1cnc(C)o1 74733924 573385886 /nfs/dbraw/zinc/38/58/86/573385886.db2.gz IOWHGVBVQXQGOE-UHFFFAOYSA-N 0 0 184.195 0.359 10 0 ACAERN CC(C)C(=O)N1CCN(C)[C@H](C)C1 74755137 573385899 /nfs/dbraw/zinc/38/58/99/573385899.db2.gz AUWGQTHYCUZYNK-SECBINFHSA-N 0 0 184.283 0.805 10 0 ACAERN O=C(CCCO)C1CC1 86356637 573385911 /nfs/dbraw/zinc/38/59/11/573385911.db2.gz YXVIOCCSHCGWGD-UHFFFAOYSA-N 0 0 128.171 0.738 10 0 ACAERN COCCON[C@H]1CCC[C@H]1O 133206425 573385922 /nfs/dbraw/zinc/38/59/22/573385922.db2.gz RKSMPHVGGAQZRU-JGVFFNPUSA-N 0 0 175.228 0.067 10 0 ACAERN CCN(OC)C(=O)c1ncccc1N 308567242 573385955 /nfs/dbraw/zinc/38/59/55/573385955.db2.gz YZZOXRKZTNPCAS-UHFFFAOYSA-N 0 0 195.222 0.687 10 0 ACAERN CC(C)(CC(=O)[O-])[NH2+]C1CC1 107158948 573385975 /nfs/dbraw/zinc/38/59/75/573385975.db2.gz VNTGPPCHGNKINO-UHFFFAOYSA-N 0 0 157.213 0.992 10 0 ACAERN C[C@H]1[C@H](CC(=O)[O-])CC[N@@H+]1C 107158913 573386032 /nfs/dbraw/zinc/38/60/32/573386032.db2.gz KNSKTJWREKNJIF-BQBZGAKWSA-N 0 0 157.213 0.801 10 0 ACAERN Cc1nonc1C[C@@H](C)[C@@H](C)O 86360173 573386082 /nfs/dbraw/zinc/38/60/82/573386082.db2.gz WBXJZNMSRJUPHZ-IYSWYEEDSA-N 0 0 170.212 0.937 10 0 ACAERN CC[C@@H](CCO)[C@H](C)O 86358274 573386091 /nfs/dbraw/zinc/38/60/91/573386091.db2.gz AGLNAJARPYHBQX-BQBZGAKWSA-N 0 0 132.203 0.776 10 0 ACAERN CC[C@@]1(C)[NH2+]CC[C@@H]1C(=O)[O-] 107158938 573386094 /nfs/dbraw/zinc/38/60/94/573386094.db2.gz UECMWNNKKLMYFO-HTRCEHHLSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@H](O)[C@@H](C)NOCC(F)(F)F 133182682 573386098 /nfs/dbraw/zinc/38/60/98/573386098.db2.gz MDAMPWAABWECMS-UHNVWZDZSA-N 0 0 187.161 0.839 10 0 ACAERN COC(=O)N1CCN(C)[C@H](C)C1 74755263 573386144 /nfs/dbraw/zinc/38/61/44/573386144.db2.gz 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QTZYQJXYDYGNIB-UHFFFAOYSA-N 0 0 177.244 0.581 10 0 ACAERN Cc1nonc1CC[C@H](C)O 86358159 573386355 /nfs/dbraw/zinc/38/63/55/573386355.db2.gz LNMGCYAUKJMSGY-YFKPBYRVSA-N 0 0 156.185 0.691 10 0 ACAERN C[C@H](O)[C@H](C)NOCC(F)(F)F 133182478 573386365 /nfs/dbraw/zinc/38/63/65/573386365.db2.gz MDAMPWAABWECMS-WHFBIAKZSA-N 0 0 187.161 0.839 10 0 ACAERN COC[C@@H](O)CC[C@H](C)O 86358220 573386373 /nfs/dbraw/zinc/38/63/73/573386373.db2.gz ZTFHJNNJDRBOGK-BQBZGAKWSA-N 0 0 148.202 0.155 10 0 ACAERN COCCOC(=O)C1=CCCCO1 308372409 573386409 /nfs/dbraw/zinc/38/64/09/573386409.db2.gz QRFFEAQEVNDOEJ-UHFFFAOYSA-N 0 0 186.207 0.870 10 0 ACAERN O=C1C[C@H](O)CN1CCCOC1CC1 717384968 573386415 /nfs/dbraw/zinc/38/64/15/573386415.db2.gz ACDVVBAKRARAJZ-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN COC[C@H](O)CCCCCCO 86362197 573388955 /nfs/dbraw/zinc/38/89/55/573388955.db2.gz QJYLIEMDJDSJEQ-SECBINFHSA-N 0 0 176.256 0.937 10 0 ACAERN O=C(CCCO)NC[C@H]1CC1(F)F 717388887 573388960 /nfs/dbraw/zinc/38/89/60/573388960.db2.gz SECVGRIQVSVCJQ-ZCFIWIBFSA-N 0 0 193.193 0.530 10 0 ACAERN OCC(CO)Cc1ccsc1 86370370 573388981 /nfs/dbraw/zinc/38/89/81/573388981.db2.gz JPVSALOYRJXSKO-UHFFFAOYSA-N 0 0 172.249 0.891 10 0 ACAERN COC(=O)c1c(C2CC2)nc[nH]c1=O 238377384 573389085 /nfs/dbraw/zinc/38/90/85/573389085.db2.gz GUPSEERDJUCXDY-UHFFFAOYSA-N 0 0 194.190 0.434 10 0 ACAERN CCOC[C@H](C)NCc1nc(C)no1 133264961 573389089 /nfs/dbraw/zinc/38/90/89/573389089.db2.gz YYNXTBUABUIDPI-ZETCQYMHSA-N 0 0 199.254 0.893 10 0 ACAERN COc1nc(C=O)nc2c1CCCN2 238377024 573388357 /nfs/dbraw/zinc/38/83/57/573388357.db2.gz WXLORGKLWCWGMJ-UHFFFAOYSA-N 0 0 193.206 0.656 10 0 ACAERN O=C1CCN[C@@H]1CC(F)(F)F 107161378 573388360 /nfs/dbraw/zinc/38/83/60/573388360.db2.gz HQPQJOHFEXKUIK-SCSAIBSYSA-N 0 0 167.130 0.870 10 0 ACAERN CCC/C=C/C(=O)N(CCO)OC 308373611 573388361 /nfs/dbraw/zinc/38/83/61/573388361.db2.gz RCQLJPDJUTYLTE-AATRIKPKSA-N 0 0 187.239 0.725 10 0 ACAERN NOCC[C@H]1CCCOC1 258494964 573388377 /nfs/dbraw/zinc/38/83/77/573388377.db2.gz KLFWFEXKZCWSFO-SSDOTTSWSA-N 0 0 145.202 0.693 10 0 ACAERN CC[C@]1(C(=O)[O-])CCC[N@@H+]1CCN 215225941 573388395 /nfs/dbraw/zinc/38/83/95/573388395.db2.gz NOLALBZCECDIKK-SECBINFHSA-N 0 0 186.255 0.274 10 0 ACAERN COCC[C@@H](C[NH+](C)C)C(=O)[O-] 258012949 573388397 /nfs/dbraw/zinc/38/83/97/573388397.db2.gz FNDKNAJFGKLJPR-ZETCQYMHSA-N 0 0 175.228 0.285 10 0 ACAERN O[C@@H]1COC[C@@H]1CC[C@H]1CCCO1 687983743 573388435 /nfs/dbraw/zinc/38/84/35/573388435.db2.gz VIQRRRHINHOXCL-IVZWLZJFSA-N 0 0 186.251 0.953 10 0 ACAERN O=C1CCN[C@H]1CC(F)(F)F 107161380 573388454 /nfs/dbraw/zinc/38/84/54/573388454.db2.gz HQPQJOHFEXKUIK-BYPYZUCNSA-N 0 0 167.130 0.870 10 0 ACAERN COC(=O)c1cc([C@H](C)O)on1 238377582 573388479 /nfs/dbraw/zinc/38/84/79/573388479.db2.gz QSMSZWONPOGYBN-BYPYZUCNSA-N 0 0 171.152 0.515 10 0 ACAERN C[C@@H]1CN(C(=O)C2CCC2)CCN1C 74755291 573388493 /nfs/dbraw/zinc/38/84/93/573388493.db2.gz HUXYMPXJUXEYAY-SECBINFHSA-N 0 0 196.294 0.949 10 0 ACAERN [NH3+][C@@H](CO)c1cc(C2CC2)n[nH]1 107161573 573389114 /nfs/dbraw/zinc/38/91/14/573389114.db2.gz RACBSBGKUFYARS-LURJTMIESA-N 0 0 167.212 0.279 10 0 ACAERN OCCC[C@@H](O)C1CC1 86363044 573388578 /nfs/dbraw/zinc/38/85/78/573388578.db2.gz NKGYVRWIFVRDLA-SSDOTTSWSA-N 0 0 130.187 0.530 10 0 ACAERN COC(=O)[C@@](C)(Cl)C(C)=O 238377485 573388579 /nfs/dbraw/zinc/38/85/79/573388579.db2.gz YLMDBCMOIMNGGS-LURJTMIESA-N 0 0 164.588 0.746 10 0 ACAERN COC(=O)c1[nH]c(=O)n(C)c1C1CC1 258012664 573388583 /nfs/dbraw/zinc/38/85/83/573388583.db2.gz BAUQNWWGFWOZJO-UHFFFAOYSA-N 0 0 196.206 0.790 10 0 ACAERN N[C@H](CO)C(=O)c1cccc(F)c1 259093991 573388584 /nfs/dbraw/zinc/38/85/84/573388584.db2.gz GOAQHCHDWDETII-MRVPVSSYSA-N 0 0 183.182 0.328 10 0 ACAERN COCCON[C@@H]1CCO[C@H]1C 133244102 573388646 /nfs/dbraw/zinc/38/86/46/573388646.db2.gz QOBMIXSNMKBCQW-JGVFFNPUSA-N 0 0 175.228 0.331 10 0 ACAERN C[C@H](O)c1noc([C@H]2CCCN2C)n1 258012282 573388675 /nfs/dbraw/zinc/38/86/75/573388675.db2.gz MURKYKWKFFOOGX-NKWVEPMBSA-N 0 0 197.238 0.890 10 0 ACAERN 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CC(C)N1C[C@H](CCO)OC1=O 258011758 573388816 /nfs/dbraw/zinc/38/88/16/573388816.db2.gz PKLPHHKFNCTXON-ZETCQYMHSA-N 0 0 173.212 0.598 10 0 ACAERN O=S1(=O)CCC[C@H]1/C=C\CO 258013664 573388843 /nfs/dbraw/zinc/38/88/43/573388843.db2.gz BGJCHBOZHBXCHY-BYXPXVBTSA-N 0 0 176.237 0.112 10 0 ACAERN O[C@@H]1COC[C@H]1CC[C@@H]1CCCO1 687983744 573388852 /nfs/dbraw/zinc/38/88/52/573388852.db2.gz VIQRRRHINHOXCL-KXUCPTDWSA-N 0 0 186.251 0.953 10 0 ACAERN C[NH2+]Cc1cnc2n1CCCC2 107160948 573388890 /nfs/dbraw/zinc/38/88/90/573388890.db2.gz HEANUYSCVLEIQT-UHFFFAOYSA-N 0 0 165.240 0.939 10 0 ACAERN NOCc1ccc(-n2ccnn2)cc1 258011533 573388918 /nfs/dbraw/zinc/38/89/18/573388918.db2.gz HMEAPMKKWRFBQT-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN CCc1nnc2n1CCC[C@@H]2CO 258013176 573388927 /nfs/dbraw/zinc/38/89/27/573388927.db2.gz BOKJQFGQICIRJT-SSDOTTSWSA-N 0 0 181.239 0.710 10 0 ACAERN CC[C@H](C)N1CCC(=O)N[C@H](C)C1=O 83095748 573396335 /nfs/dbraw/zinc/39/63/35/573396335.db2.gz RFIPOUDADGEPMX-JGVFFNPUSA-N 0 0 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238386553 573399007 /nfs/dbraw/zinc/39/90/07/573399007.db2.gz ZATBUPGXRGZPKX-DTWKUNHWSA-N 0 0 187.239 0.664 10 0 ACAERN CCC(CC)N1CC(=O)NCC1=O 83094691 573399020 /nfs/dbraw/zinc/39/90/20/573399020.db2.gz YXNKNUPUZQLJPQ-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN C[C@H]1NC(=O)CN([C@H](C)C2CC2)C1=O 83096848 573399043 /nfs/dbraw/zinc/39/90/43/573399043.db2.gz BGUJLEADQFERTF-RNFRBKRXSA-N 0 0 196.250 0.132 10 0 ACAERN COc1cc(O)ccc1CON 258020216 573399074 /nfs/dbraw/zinc/39/90/74/573399074.db2.gz OAJQXRQWWFBWSL-UHFFFAOYSA-N 0 0 169.180 0.791 10 0 ACAERN Cc1cnc(N2CCCC2)nc1N 118450286 573399083 /nfs/dbraw/zinc/39/90/83/573399083.db2.gz UVSDXMONODZZOD-UHFFFAOYSA-N 0 0 178.239 0.967 10 0 ACAERN CC(C)(C)N1CCC(=O)NCC1=O 83095376 573399120 /nfs/dbraw/zinc/39/91/20/573399120.db2.gz SEZZHRDVNPJMMP-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN CC(C)n1cc([C@@H]([NH3+])C(=O)[O-])cn1 107171233 573399134 /nfs/dbraw/zinc/39/91/34/573399134.db2.gz SJDMMRXSIJGLOZ-SSDOTTSWSA-N 0 0 183.211 0.548 10 0 ACAERN CC[C@H](C)[C@H](O)[C@@H]1COCCO1 86389822 573399160 /nfs/dbraw/zinc/39/91/60/573399160.db2.gz TWMVVSVPSBTCHR-CIUDSAMLSA-N 0 0 174.240 0.809 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnn2ccccc12 107176172 573399174 /nfs/dbraw/zinc/39/91/74/573399174.db2.gz NOLTXKNREMUKFM-MRVPVSSYSA-N 0 0 191.190 0.419 10 0 ACAERN C[C@@H]1NC(=O)CCN(C(C)(C)C)C1=O 83095287 573399192 /nfs/dbraw/zinc/39/91/92/573399192.db2.gz ROFNDHGSTAOYKT-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN COCC[C@H](C)Nc1ccc(=O)[nH]n1 308573018 573399197 /nfs/dbraw/zinc/39/91/97/573399197.db2.gz COYXYPHKCSYXAF-ZETCQYMHSA-N 0 0 197.238 0.607 10 0 ACAERN CCOC(=O)C1=NO[C@@H]2OCCC[C@@H]12 258020250 573399220 /nfs/dbraw/zinc/39/92/20/573399220.db2.gz OAPZLKUBHHAMTI-RCOVLWMOSA-N 0 0 199.206 0.688 10 0 ACAERN COCC[C@H](C)Nc1ncnc(N)n1 308571807 573399228 /nfs/dbraw/zinc/39/92/28/573399228.db2.gz FJVDLBYEBGZCOM-LURJTMIESA-N 0 0 197.242 0.291 10 0 ACAERN CC[C@H](C)[C@H](O)[C@@H]1CN(C)CCO1 86390403 573399230 /nfs/dbraw/zinc/39/92/30/573399230.db2.gz FCLCHJXWHFKCAR-GUBZILKMSA-N 0 0 187.283 0.724 10 0 ACAERN C[NH2+]Cc1c(C(=O)[O-])nc(C)n1C 257810033 573399260 /nfs/dbraw/zinc/39/92/60/573399260.db2.gz AEMPDEOJUASXNI-UHFFFAOYSA-N 0 0 183.211 0.146 10 0 ACAERN COc1nc(=O)[nH]c2c1CCOCC2 257810617 573399298 /nfs/dbraw/zinc/39/92/98/573399298.db2.gz AONWCFRCMZIQPY-UHFFFAOYSA-N 0 0 196.206 0.306 10 0 ACAERN CCOC[C@@H]([NH2+]C)c1cncn1C 126172729 573399299 /nfs/dbraw/zinc/39/92/99/573399299.db2.gz SKBAICNRFSULFP-MRVPVSSYSA-N 0 0 183.255 0.717 10 0 ACAERN Cc1nc(N)oc1C(C)(C)[NH3+] 259439922 573399301 /nfs/dbraw/zinc/39/93/01/573399301.db2.gz UQPNPTIOVPESPV-UHFFFAOYSA-N 0 0 155.201 0.759 10 0 ACAERN CC[C@H](C)[C@@H](C)N1CC(=O)NCC1=O 83094880 573399309 /nfs/dbraw/zinc/39/93/09/573399309.db2.gz GQQWSEKGVBAMMA-JGVFFNPUSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@@H]1NC(=O)CN(C(C)(C)C)C1=O 83095343 573399314 /nfs/dbraw/zinc/39/93/14/573399314.db2.gz INPJDGDCNHMXQG-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN CCC[N@H+](C)Cc1ccnc(=NN)[nH]1 308572390 573399317 /nfs/dbraw/zinc/39/93/17/573399317.db2.gz FSHHXSHSGSQAQC-UHFFFAOYSA-N 0 0 195.270 0.604 10 0 ACAERN CC(=O)C(=O)NCc1cc[nH]c1 259095401 573399318 /nfs/dbraw/zinc/39/93/18/573399318.db2.gz YYVVAGSHLCMHMD-UHFFFAOYSA-N 0 0 166.180 0.220 10 0 ACAERN C[N@@H+]1CCC[C@H]1C[C@@H](F)C(=O)[O-] 257810282 573399324 /nfs/dbraw/zinc/39/93/24/573399324.db2.gz AJJTYBMPHOPWBZ-NKWVEPMBSA-N 0 0 175.203 0.893 10 0 ACAERN CCc1nc([C@@H](N)CN(C)C)no1 129869505 573399345 /nfs/dbraw/zinc/39/93/45/573399345.db2.gz FLUSZQYARSEZAR-LURJTMIESA-N 0 0 184.243 0.193 10 0 ACAERN C[C@H](C1CC1)N1CCC(=O)NCC1=O 83096887 573399398 /nfs/dbraw/zinc/39/93/98/573399398.db2.gz HKQPLOPTSCYBCR-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN Cc1noc(C(C)(C)NC[C@H](C)O)n1 308573088 573399405 /nfs/dbraw/zinc/39/94/05/573399405.db2.gz CQVMMSUUXURUAV-LURJTMIESA-N 0 0 199.254 0.584 10 0 ACAERN CC(=O)c1cccc(NCNN)c1 258642911 573399417 /nfs/dbraw/zinc/39/94/17/573399417.db2.gz LWUAJVYUCOPSLN-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN NC(=O)[C@H]1CNc2cc(O)ccc2C1 257810605 573399441 /nfs/dbraw/zinc/39/94/41/573399441.db2.gz AOFOAOJSUMOAEO-SSDOTTSWSA-N 0 0 192.218 0.462 10 0 ACAERN OC[C@H]1SC[C@@H](CO)S1 118375416 573399452 /nfs/dbraw/zinc/39/94/52/573399452.db2.gz AYPNVUSGRVJCOO-UHNVWZDZSA-N 0 0 166.267 0.146 10 0 ACAERN CC[C@H](C)N1C(=O)CNC(=O)C[C@H]1C 86394855 573399454 /nfs/dbraw/zinc/39/94/54/573399454.db2.gz BFLHYASUTDBOON-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@H](CNCc1nonc1C)OC 308570860 573399459 /nfs/dbraw/zinc/39/94/59/573399459.db2.gz KHAGOCORXMTFLU-MRVPVSSYSA-N 0 0 199.254 0.893 10 0 ACAERN CC(C)(C)C(=O)NC[C@H]1CCC(=O)N1 74853065 573399462 /nfs/dbraw/zinc/39/94/62/573399462.db2.gz HAGDOVIUOVRRTF-SSDOTTSWSA-N 0 0 198.266 0.427 10 0 ACAERN COc1ccc(N)c(C(=O)CN)c1 257810240 573399478 /nfs/dbraw/zinc/39/94/78/573399478.db2.gz AHLXQXVOJJOMSR-UHFFFAOYSA-N 0 0 180.207 0.419 10 0 ACAERN C[C@H]1NC(=O)CN([C@@H]2CC2(C)C)C1=O 83097951 573399485 /nfs/dbraw/zinc/39/94/85/573399485.db2.gz YMQPZOKVCQPOSO-RNFRBKRXSA-N 0 0 196.250 0.132 10 0 ACAERN CNc1cc(CC(N)=O)ccc1N 118422247 573399486 /nfs/dbraw/zinc/39/94/86/573399486.db2.gz GPJJSHMYQIKMEZ-UHFFFAOYSA-N 0 0 179.223 0.338 10 0 ACAERN CO[C@@H]1C=CC[C@@](C)(C(N)=O)O1 238386289 573398669 /nfs/dbraw/zinc/39/86/69/573398669.db2.gz BIJDEVYYOBVSSH-XPUUQOCRSA-N 0 0 171.196 0.179 10 0 ACAERN CCC[C@@H](C)N1CCC(=O)NCC1=O 83095618 573399529 /nfs/dbraw/zinc/39/95/29/573399529.db2.gz ZWGWGXAJSOECNO-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN CC[C@H](C)[C@@H](O)[C@@H]1COCCO1 86389829 573399536 /nfs/dbraw/zinc/39/95/36/573399536.db2.gz TWMVVSVPSBTCHR-XHNCKOQMSA-N 0 0 174.240 0.809 10 0 ACAERN C[C@@H](C1CC1)N1CC(=O)N[C@H](C)C1=O 83096845 573399551 /nfs/dbraw/zinc/39/95/51/573399551.db2.gz BGUJLEADQFERTF-RQJHMYQMSA-N 0 0 196.250 0.132 10 0 ACAERN CO[C@@H](O)[C@H]1CC(=O)OC1(C)C 238387775 573399562 /nfs/dbraw/zinc/39/95/62/573399562.db2.gz XHGAGRWGSOQZEL-IYSWYEEDSA-N 0 0 174.196 0.293 10 0 ACAERN CCOC(=O)C1=C(C)NC(C)=C(O)N1 118456006 573399564 /nfs/dbraw/zinc/39/95/64/573399564.db2.gz KNFXUAGUXDPFTH-UHFFFAOYSA-N 0 0 198.222 0.721 10 0 ACAERN CCCCC(=O)NC[C@H]1CCC(=O)N1 74853044 573399580 /nfs/dbraw/zinc/39/95/80/573399580.db2.gz LMCUNXXWMRYDTN-MRVPVSSYSA-N 0 0 198.266 0.571 10 0 ACAERN C[N@@H+]1CCC[C@H]1C[C@H](F)C(=O)[O-] 257810281 573399634 /nfs/dbraw/zinc/39/96/34/573399634.db2.gz AJJTYBMPHOPWBZ-BQBZGAKWSA-N 0 0 175.203 0.893 10 0 ACAERN CCOC[C@@H](C)CO 118450339 573399691 /nfs/dbraw/zinc/39/96/91/573399691.db2.gz DEGHSXFXNFUYKA-LURJTMIESA-N 0 0 118.176 0.651 10 0 ACAERN CS(=O)(=O)c1ccnc2cc[nH]c12 238388185 573399707 /nfs/dbraw/zinc/39/97/07/573399707.db2.gz LSTMMCZHAMAHOL-UHFFFAOYSA-N 0 0 196.231 0.966 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cc2ccccn2n1 107176165 573399728 /nfs/dbraw/zinc/39/97/28/573399728.db2.gz WQHOWZZBKDESGA-QMMMGPOBSA-N 0 0 191.190 0.419 10 0 ACAERN Cc1coccc1=O 118403303 573399787 /nfs/dbraw/zinc/39/97/87/573399787.db2.gz MFVPQWUCDQVFPS-UHFFFAOYSA-N 0 0 110.112 0.948 10 0 ACAERN CC[C@H](NOC(C)(C)C)C(N)=O 133431558 573399792 /nfs/dbraw/zinc/39/97/92/573399792.db2.gz SOSOZLUANRSFAB-LURJTMIESA-N 0 0 174.244 0.570 10 0 ACAERN CC[C@H](O)[C@H](C)[C@@H](C)O 118372613 573399803 /nfs/dbraw/zinc/39/98/03/573399803.db2.gz HSFITJPGVVSHAQ-QYNIQEEDSA-N 0 0 132.203 0.774 10 0 ACAERN CO[C@@H](O)[C@@H]1CC(=O)OC1(C)C 238387491 573399822 /nfs/dbraw/zinc/39/98/22/573399822.db2.gz XHGAGRWGSOQZEL-CAHLUQPWSA-N 0 0 174.196 0.293 10 0 ACAERN CCCC(=O)N[C@@H](C)CC(N)=S 50390276 573399824 /nfs/dbraw/zinc/39/98/24/573399824.db2.gz QCJZZSHSICZHNX-LURJTMIESA-N 0 0 188.296 0.967 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cc2ccccn2n1 107176167 573399826 /nfs/dbraw/zinc/39/98/26/573399826.db2.gz WQHOWZZBKDESGA-MRVPVSSYSA-N 0 0 191.190 0.419 10 0 ACAERN CSc1nc(N)c2c(n1)NCCN2 238388135 573399855 /nfs/dbraw/zinc/39/98/55/573399855.db2.gz CYYKIUGNQOUWHI-UHFFFAOYSA-N 0 0 197.267 0.618 10 0 ACAERN Cc1nc(C=O)nc2c1COCC2 257810217 573399863 /nfs/dbraw/zinc/39/98/63/573399863.db2.gz AGDUZWZTHCQVEF-UHFFFAOYSA-N 0 0 178.191 0.670 10 0 ACAERN Nc1[nH+]cc2n1[C@H](C(=O)[O-])CCC2 257810025 573399984 /nfs/dbraw/zinc/39/99/84/573399984.db2.gz AEBMJWDFHRWHLQ-LURJTMIESA-N 0 0 181.195 0.427 10 0 ACAERN C[C@H](O)CCCn1nncc1[C@@H](C)O 308571974 573399989 /nfs/dbraw/zinc/39/99/89/573399989.db2.gz KVVLGPXWIKCJPZ-JGVFFNPUSA-N 0 0 199.254 0.492 10 0 ACAERN C[C@]1(C2CCOCC2)COC(=O)N1 257810275 573399994 /nfs/dbraw/zinc/39/99/94/573399994.db2.gz AJDDVHWXGKDVSN-SECBINFHSA-N 0 0 185.223 0.912 10 0 ACAERN COCCNc1nn2ccnc2s1 118452714 573400111 /nfs/dbraw/zinc/40/01/11/573400111.db2.gz KYHMXRQTDLZCKP-UHFFFAOYSA-N 0 0 198.251 0.849 10 0 ACAERN CCO[C@H]1C(=O)C[C@H]1OCCOC 133386022 573400118 /nfs/dbraw/zinc/40/01/18/573400118.db2.gz HHAIDXUDURENTK-BDAKNGLRSA-N 0 0 188.223 0.396 10 0 ACAERN CCON[C@@H]1CCCNC(=O)C1 83116179 573400132 /nfs/dbraw/zinc/40/01/32/573400132.db2.gz KVLJUYWFOXQXKK-SSDOTTSWSA-N 0 0 172.228 0.196 10 0 ACAERN CCC(=O)NCc1ccc(=O)n(C)c1 74841686 573400153 /nfs/dbraw/zinc/40/01/53/573400153.db2.gz AOUHEHSTDRIDPH-UHFFFAOYSA-N 0 0 194.234 0.412 10 0 ACAERN CCONC1CCOCC1 83116181 573400161 /nfs/dbraw/zinc/40/01/61/573400161.db2.gz RAQKUQMXUKELBQ-UHFFFAOYSA-N 0 0 145.202 0.707 10 0 ACAERN CCONS(=O)(=O)C(C)C 83099429 573400167 /nfs/dbraw/zinc/40/01/67/573400167.db2.gz LUOJOUDADUCJAK-UHFFFAOYSA-N 0 0 167.230 0.266 10 0 ACAERN CC[C@@H](C)CCNN 118372385 573400203 /nfs/dbraw/zinc/40/02/03/573400203.db2.gz CXLMUQQXMGYULL-ZCFIWIBFSA-N 0 0 116.208 0.886 10 0 ACAERN CS(=O)(=O)c1ccnc2[nH]ccc12 238388144 573400257 /nfs/dbraw/zinc/40/02/57/573400257.db2.gz BFPCURQTIQAMOH-UHFFFAOYSA-N 0 0 196.231 0.966 10 0 ACAERN CCONCc1c[nH]cn1 83116241 573400312 /nfs/dbraw/zinc/40/03/12/573400312.db2.gz QXWURDUCFWKKJI-UHFFFAOYSA-N 0 0 141.174 0.451 10 0 ACAERN CC[C@@H](C)[C@H](O)c1nc[nH]n1 86389842 573400325 /nfs/dbraw/zinc/40/03/25/573400325.db2.gz LLIARVNAIPEVHT-RITPCOANSA-N 0 0 155.201 0.884 10 0 ACAERN CCONCc1nonc1C 83116341 573400363 /nfs/dbraw/zinc/40/03/63/573400363.db2.gz AIZKAJDOCCEYQM-UHFFFAOYSA-N 0 0 157.173 0.419 10 0 ACAERN CSc1nc(N)c2c(nnn2C)n1 238388272 573400369 /nfs/dbraw/zinc/40/03/69/573400369.db2.gz GYFUEXMRDPQJGK-UHFFFAOYSA-N 0 0 196.239 0.062 10 0 ACAERN OC[C@H]1CCSC[C@@H]1O 258646820 573406911 /nfs/dbraw/zinc/40/69/11/573406911.db2.gz ZEVGYJATZQMGGO-RITPCOANSA-N 0 0 148.227 0.093 10 0 ACAERN CCn1ccnc1[C@H](O)[C@@H]1C[C@H]1OC 689952195 573406949 /nfs/dbraw/zinc/40/69/49/573406949.db2.gz CPYPHTIDGSKKNW-IWSPIJDZSA-N 0 0 196.250 0.971 10 0 ACAERN OC[C@@H]1CCSC[C@@H]1O 258646824 573406992 /nfs/dbraw/zinc/40/69/92/573406992.db2.gz ZEVGYJATZQMGGO-WDSKDSINSA-N 0 0 148.227 0.093 10 0 ACAERN CCN(OC)C(=O)c1ccc(N)cn1 308575329 573406276 /nfs/dbraw/zinc/40/62/76/573406276.db2.gz HFQWNYAISFCCNS-UHFFFAOYSA-N 0 0 195.222 0.687 10 0 ACAERN OC[C@@H]1CCSC[C@H]1O 258646813 573406292 /nfs/dbraw/zinc/40/62/92/573406292.db2.gz ZEVGYJATZQMGGO-NTSWFWBYSA-N 0 0 148.227 0.093 10 0 ACAERN C[C@@](O)(CNN)c1ccccc1O 257810973 573406295 /nfs/dbraw/zinc/40/62/95/573406295.db2.gz AUEVCJASIXWPKB-SECBINFHSA-N 0 0 182.223 0.063 10 0 ACAERN CCCNC(=O)NCC(C)(C)CO 133486921 573406315 /nfs/dbraw/zinc/40/63/15/573406315.db2.gz KBAOBNNEVMRARI-UHFFFAOYSA-N 0 0 188.271 0.714 10 0 ACAERN CC(=O)NC[C@H]1CC(=O)N(C(C)C)C1 74863478 573406337 /nfs/dbraw/zinc/40/63/37/573406337.db2.gz KSWWVTXLSUUCAZ-SECBINFHSA-N 0 0 198.266 0.379 10 0 ACAERN COC1=CNC(=O)c2ncccc2C1 238388760 573406340 /nfs/dbraw/zinc/40/63/40/573406340.db2.gz CSFZQNQIONHTMQ-UHFFFAOYSA-N 0 0 190.202 0.855 10 0 ACAERN C[C@H]1C[C@]1(O)c1ccn(C)c(=O)c1 235590133 573406351 /nfs/dbraw/zinc/40/63/51/573406351.db2.gz REWAWNMGGMGQPV-OIBJUYFYSA-N 0 0 179.219 0.613 10 0 ACAERN COC(=O)c1nnn2c1NCCCC2 257810396 573406383 /nfs/dbraw/zinc/40/63/83/573406383.db2.gz AJTPATHPEVFAEX-UHFFFAOYSA-N 0 0 196.210 0.270 10 0 ACAERN CCN(CC)c1nc(C=O)cc(=O)[nH]1 308576764 573406415 /nfs/dbraw/zinc/40/64/15/573406415.db2.gz DUPXTSUSJODOOD-UHFFFAOYSA-N 0 0 195.222 0.841 10 0 ACAERN CONC(=O)c1ccc(CO)cc1 83116831 573406484 /nfs/dbraw/zinc/40/64/84/573406484.db2.gz VXKVJEYHZHWPQC-UHFFFAOYSA-N 0 0 181.191 0.470 10 0 ACAERN CONC(=O)c1csc(N)n1 83116554 573406487 /nfs/dbraw/zinc/40/64/87/573406487.db2.gz PWGUIVWLNOTJEP-UHFFFAOYSA-N 0 0 173.197 0.017 10 0 ACAERN Nc1ccc(C[C@@H](O)C[NH3+])cc1[S-] 259095676 573406497 /nfs/dbraw/zinc/40/64/97/573406497.db2.gz FAQZPAQUAHVENR-SSDOTTSWSA-N 0 0 198.291 0.420 10 0 ACAERN [NH3+][C@@H]1CC[C@@]2(C(=O)[O-])C[C@@H]12 211743285 573406553 /nfs/dbraw/zinc/40/65/53/573406553.db2.gz LPKHURXIHOULID-HBPOCXIASA-N 0 0 141.170 0.198 10 0 ACAERN COc1cn(CCO)c(C)cc1=O 238389154 573406569 /nfs/dbraw/zinc/40/65/69/573406569.db2.gz DDKXRLKOVOIJEJ-UHFFFAOYSA-N 0 0 183.207 0.158 10 0 ACAERN C[N@@H+]1CC[C@@H](NC(=O)C2CCC2)C1 74864887 573406598 /nfs/dbraw/zinc/40/65/98/573406598.db2.gz GXARWEDBHNDHFE-SECBINFHSA-N 0 0 182.267 0.607 10 0 ACAERN C[C@@H]1C(=O)CCC2=C1C(=O)OC2 238389464 573406634 /nfs/dbraw/zinc/40/66/34/573406634.db2.gz UUZIPJYRNIGDOR-RXMQYKEDSA-N 0 0 166.176 0.839 10 0 ACAERN CSc1nc2c(N)ncn(C)c-2n1 238389771 573406648 /nfs/dbraw/zinc/40/66/48/573406648.db2.gz JLLGXUCLSIHXKK-UHFFFAOYSA-N 0 0 195.251 0.619 10 0 ACAERN COC(=O)C1(NC[C@H]2CCOC2)CC1 308576419 573406681 /nfs/dbraw/zinc/40/66/81/573406681.db2.gz DORWEIVNNGPDAE-MRVPVSSYSA-N 0 0 199.250 0.318 10 0 ACAERN C[C@H]1C[C@]1(O)c1cn(C)cn1 235590251 573406685 /nfs/dbraw/zinc/40/66/85/573406685.db2.gz KHGBTVOPWGAGPF-POYBYMJQSA-N 0 0 152.197 0.648 10 0 ACAERN CO[N-]C(=O)[C@]1([NH3+])CCC[C@H](C)C1 83116489 573406720 /nfs/dbraw/zinc/40/67/20/573406720.db2.gz KHKSNHWOANLPGS-CBAPKCEASA-N 0 0 186.255 0.572 10 0 ACAERN COC1=C[C@@H]2[C@@H](O)CC(=O)[C@@H]12 238389286 573406723 /nfs/dbraw/zinc/40/67/23/573406723.db2.gz XRYNKPGQNGWIBK-FOHZUACHSA-N 0 0 154.165 0.096 10 0 ACAERN COc1nc(N(C)C)nc(N)c1N=O 238389685 573406732 /nfs/dbraw/zinc/40/67/32/573406732.db2.gz AXLRVQVDLHKVMC-UHFFFAOYSA-N 0 0 197.198 0.531 10 0 ACAERN COC(=O)NCc1ccc(C)nn1 74878438 573406742 /nfs/dbraw/zinc/40/67/42/573406742.db2.gz PXLQHIHABLRKMW-UHFFFAOYSA-N 0 0 181.195 0.641 10 0 ACAERN CC(=O)O[C@@H](C)/C=C/[C@@H](C)O 238380818 573406781 /nfs/dbraw/zinc/40/67/81/573406781.db2.gz PJURXQBASVFKJG-ZVCMNORXSA-N 0 0 158.197 0.875 10 0 ACAERN CC[S@@](=O)CCF 114572722 573406818 /nfs/dbraw/zinc/40/68/18/573406818.db2.gz RJRFCCCZQZHVOZ-ZETCQYMHSA-N 0 0 124.180 0.725 10 0 ACAERN COCC1([NH2+]CCC(=O)[O-])CCC1 393518453 573406898 /nfs/dbraw/zinc/40/68/98/573406898.db2.gz MYPVSLHVNVBGKJ-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN NNCNc1cccs1 259102343 573412406 /nfs/dbraw/zinc/41/24/06/573412406.db2.gz OIOCMSJHEGIXLW-UHFFFAOYSA-N 0 0 143.215 0.581 10 0 ACAERN CC(=O)[C@@H](C)[N@H+](C)C(C)(C)CO 133543163 573412425 /nfs/dbraw/zinc/41/24/25/573412425.db2.gz DBDNLGKRRUUYED-SSDOTTSWSA-N 0 0 173.256 0.667 10 0 ACAERN CO[C@@]1(CC(C)=O)COCO1 238382042 573412429 /nfs/dbraw/zinc/41/24/29/573412429.db2.gz UBKAPHXBUFPUFN-SSDOTTSWSA-N 0 0 160.169 0.313 10 0 ACAERN CCC(CC)NC(=O)COC(C)=O 308385284 573412441 /nfs/dbraw/zinc/41/24/41/573412441.db2.gz WODGJLNZQFFIMC-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN C[C@@H](O)CC[C@H]1CCC(=O)O1 238380967 573412461 /nfs/dbraw/zinc/41/24/61/573412461.db2.gz IINOAUXZUJPOJB-RQJHMYQMSA-N 0 0 158.197 0.853 10 0 ACAERN CN(CCCF)[S@](C)(=N)=O 716725712 573412475 /nfs/dbraw/zinc/41/24/75/573412475.db2.gz QFQIRUDAEYQDRC-JTQLQIEISA-N 0 0 168.237 0.869 10 0 ACAERN CCO[C@H](CC)[C@@H](O)c1cn(C)nn1 308577371 573412542 /nfs/dbraw/zinc/41/25/42/573412542.db2.gz NIPBSSFITVEBER-BDAKNGLRSA-N 0 0 199.254 0.664 10 0 ACAERN CCCOc1cnn([C@H](C)C(N)=O)c1 308577619 573412579 /nfs/dbraw/zinc/41/25/79/573412579.db2.gz IFNZSHCCEXZOIE-SSDOTTSWSA-N 0 0 197.238 0.718 10 0 ACAERN CN(CCCF)[S@@](C)(=N)=O 716725716 573412583 /nfs/dbraw/zinc/41/25/83/573412583.db2.gz QFQIRUDAEYQDRC-SNVBAGLBSA-N 0 0 168.237 0.869 10 0 ACAERN CCSc1cncc(NCCO)n1 308386458 573412584 /nfs/dbraw/zinc/41/25/84/573412584.db2.gz XINJTJXDDOTFGK-UHFFFAOYSA-N 0 0 199.279 0.993 10 0 ACAERN O=C1OC[C@@H]2C1=CCC[C@H]2O 118630287 573412603 /nfs/dbraw/zinc/41/26/03/573412603.db2.gz OKWNVJUOZVKNTC-RNFRBKRXSA-N 0 0 154.165 0.241 10 0 ACAERN COC(=O)C1=CN(C)C(=O)N[C@H]1C 238381828 573412629 /nfs/dbraw/zinc/41/26/29/573412629.db2.gz BZRGUUGUFUXDMJ-YFKPBYRVSA-N 0 0 184.195 0.087 10 0 ACAERN Cc1ccnc([C@@H]2CN(C)CCN2)n1 259097044 573412640 /nfs/dbraw/zinc/41/26/40/573412640.db2.gz NIXBTHVKMIQNQZ-VIFPVBQESA-N 0 0 192.266 0.361 10 0 ACAERN COC1CCC(O)(C(C)=O)CC1 238381703 573412664 /nfs/dbraw/zinc/41/26/64/573412664.db2.gz RLXVSZOVKQMXPI-UHFFFAOYSA-N 0 0 172.224 0.896 10 0 ACAERN CCOC[C@@H](O)C(F)(F)F 83119935 573412670 /nfs/dbraw/zinc/41/26/70/573412670.db2.gz WHCOMWYYCYECHS-SCSAIBSYSA-N 0 0 158.119 0.946 10 0 ACAERN CON(C)Cc1nnc(N(C)C)o1 308385942 573412689 /nfs/dbraw/zinc/41/26/89/573412689.db2.gz WZRNJJFEWNGMQG-UHFFFAOYSA-N 0 0 186.215 0.129 10 0 ACAERN CC(C)NC(=O)N1CCN(C)[C@@H](C)C1 74901735 573412751 /nfs/dbraw/zinc/41/27/51/573412751.db2.gz URGAOWJRDVJPOB-VIFPVBQESA-N 0 0 199.298 0.740 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(F)c(N)c1 259444126 573412754 /nfs/dbraw/zinc/41/27/54/573412754.db2.gz PDHBOVQINAGZOW-QMMMGPOBSA-N 0 0 199.181 0.614 10 0 ACAERN Cn1cnc([C@H]([NH2+]C2CC2)C(=O)[O-])c1 308577473 573412760 /nfs/dbraw/zinc/41/27/60/573412760.db2.gz NKXGRXDTVGYSOF-QMMMGPOBSA-N 0 0 195.222 0.298 10 0 ACAERN COC(=O)CN[C@@H](C(F)F)C1CC1 308385266 573412792 /nfs/dbraw/zinc/41/27/92/573412792.db2.gz WNHVLSXGKNHJTH-SSDOTTSWSA-N 0 0 193.193 0.793 10 0 ACAERN C[C@H](O)[C@H](N)c1nc(C2CCC2)no1 83120091 573412805 /nfs/dbraw/zinc/41/28/05/573412805.db2.gz OYOCMEXULODFMK-FSPLSTOPSA-N 0 0 197.238 0.718 10 0 ACAERN Cc1ccc(N(C)CC(N)=O)o1 259102504 573412806 /nfs/dbraw/zinc/41/28/06/573412806.db2.gz OLNJXNVLFFFNLH-UHFFFAOYSA-N 0 0 168.196 0.510 10 0 ACAERN CC(=O)Cc1cc(=O)o[nH]1 107217995 573412813 /nfs/dbraw/zinc/41/28/13/573412813.db2.gz UKNIDQSXCTWKFY-UHFFFAOYSA-N 0 0 141.126 0.512 10 0 ACAERN C[C@@H](C1CC1)[C@H](NN)c1ccnn1C 133538415 573412817 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QKPFCPWZGCXPPX-ZETCQYMHSA-N 0 0 186.255 0.561 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H](C)CCN1 211751160 573420986 /nfs/dbraw/zinc/42/09/86/573420986.db2.gz VPMCNDORWAMKQF-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN COC1(OC)C(=O)[C@H]2CCC[C@H]21 238385283 573420995 /nfs/dbraw/zinc/42/09/95/573420995.db2.gz ATPQWHCQSBRKQI-NKWVEPMBSA-N 0 0 170.208 0.975 10 0 ACAERN O=C([O-])Cc1nc([C@@H]2CC[NH2+]C2)co1 258025267 573420999 /nfs/dbraw/zinc/42/09/99/573420999.db2.gz IGNDFVUGISGTAF-ZCFIWIBFSA-N 0 0 196.206 0.379 10 0 ACAERN CO[C@@H]1CCCN(C#N)CCC(=O)N1 238399324 573421007 /nfs/dbraw/zinc/42/10/07/573421007.db2.gz VDYPMORWUOOBHC-SECBINFHSA-N 0 0 197.238 0.042 10 0 ACAERN COC(=O)N1C[C@H](O)C[C@@H]1C 107221130 573421025 /nfs/dbraw/zinc/42/10/25/573421025.db2.gz XKTZTZBTRYCXJH-NTSWFWBYSA-N 0 0 159.185 0.208 10 0 ACAERN COc1ncnc2c1[C@@H](C)NC2 107221486 573421030 /nfs/dbraw/zinc/42/10/30/573421030.db2.gz VAZUWGLNBRTEMI-RXMQYKEDSA-N 0 0 165.196 0.649 10 0 ACAERN COC(=O)Cc1nnc2ccccn12 86436737 573423740 /nfs/dbraw/zinc/42/37/40/573423740.db2.gz LBFKHIJJYXTTQA-UHFFFAOYSA-N 0 0 191.190 0.445 10 0 ACAERN COC(=O)c1ccc(F)cc1NN 238391225 573423748 /nfs/dbraw/zinc/42/37/48/573423748.db2.gz WGWCKVUKXJUISO-UHFFFAOYSA-N 0 0 184.170 0.898 10 0 ACAERN CC(C)(C)N1C[C@H](CCO)OC1=O 258023658 573423753 /nfs/dbraw/zinc/42/37/53/573423753.db2.gz QANRNJJXYMRKKH-ZETCQYMHSA-N 0 0 187.239 0.988 10 0 ACAERN CSc1nc2nn(C)cc2c(=O)[nH]1 238390979 573423760 /nfs/dbraw/zinc/42/37/60/573423760.db2.gz PJZSMJCJCCYTRR-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN COc1ncnc2c1CN[C@@H]2C 107221492 573423776 /nfs/dbraw/zinc/42/37/76/573423776.db2.gz KHAPDIIWCRCNJA-RXMQYKEDSA-N 0 0 165.196 0.649 10 0 ACAERN CC(=O)[C@@H](C)CN(C)C(C)=O 238390173 573423782 /nfs/dbraw/zinc/42/37/82/573423782.db2.gz WSFOFMNYJJTHCB-LURJTMIESA-N 0 0 157.213 0.690 10 0 ACAERN C[NH2+][C@@H]1CSC[C@H]1C(=O)[O-] 107221233 573423784 /nfs/dbraw/zinc/42/37/84/573423784.db2.gz GEFMWBJHEOAGOH-RFZPGFLSSA-N 0 0 161.226 0.022 10 0 ACAERN CON(C)S(=O)(=O)CC1CC1 83140091 573423813 /nfs/dbraw/zinc/42/38/13/573423813.db2.gz GDXCWKCXUXIIDD-UHFFFAOYSA-N 0 0 179.241 0.219 10 0 ACAERN OCc1noc([C@H]2CCCCN2)n1 258025778 573423818 /nfs/dbraw/zinc/42/38/18/573423818.db2.gz NOACDWMMJIJPCB-ZCFIWIBFSA-N 0 0 183.211 0.377 10 0 ACAERN Nc1nncc(-c2nccs2)n1 83142689 573423888 /nfs/dbraw/zinc/42/38/88/573423888.db2.gz PHTWLHVEKMWULE-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN CN[C@](C)(C(=O)[O-])c1nccs1 83143621 573423982 /nfs/dbraw/zinc/42/39/82/573423982.db2.gz KJOZZIOVLXKHNV-ZETCQYMHSA-N 0 0 186.236 0.662 10 0 ACAERN COC(=O)[C@@H]1CCCCN1C=O 83144961 573423990 /nfs/dbraw/zinc/42/39/90/573423990.db2.gz OLVHXMSNOHLEIQ-ZETCQYMHSA-N 0 0 171.196 0.170 10 0 ACAERN O=Cc1cc(=O)[nH]c(C2CC2)n1 107221334 573424008 /nfs/dbraw/zinc/42/40/08/573424008.db2.gz ZWZHHCODAVWJKH-UHFFFAOYSA-N 0 0 164.164 0.872 10 0 ACAERN CC(C)OCCn1cccc(N)c1=O 50445695 573424012 /nfs/dbraw/zinc/42/40/12/573424012.db2.gz FLBFRHIRSNHWBD-UHFFFAOYSA-N 0 0 196.250 0.856 10 0 ACAERN CC(=O)N1CCC(=O)[C@H](C)CC1 118757735 573424023 /nfs/dbraw/zinc/42/40/23/573424023.db2.gz GLSKUWQXVFDCAV-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN CO[C@@H]([C@H](O)CO)C(C)(C)C 238391846 573424097 /nfs/dbraw/zinc/42/40/97/573424097.db2.gz PNULBUIURLAWIP-RQJHMYQMSA-N 0 0 162.229 0.401 10 0 ACAERN OCc1c[nH+]ccc1N1CCOCC1 83141778 573424119 /nfs/dbraw/zinc/42/41/19/573424119.db2.gz XJPBCZABAUICJX-UHFFFAOYSA-N 0 0 194.234 0.411 10 0 ACAERN COC(=O)[C@@H](O)c1ccoc1 83137534 573424139 /nfs/dbraw/zinc/42/41/39/573424139.db2.gz JBHHNHNVZGJZOK-LURJTMIESA-N 0 0 156.137 0.486 10 0 ACAERN COc1c2c(nn1C)[C@H](C)NC2 107222478 573424144 /nfs/dbraw/zinc/42/41/44/573424144.db2.gz AHVAUJACPWBGOU-YFKPBYRVSA-N 0 0 167.212 0.593 10 0 ACAERN COC(=O)c1[nH]nc2c(=O)cc[nH]c12 259445292 573424151 /nfs/dbraw/zinc/42/41/51/573424151.db2.gz NNIHMTCLLNBXHH-UHFFFAOYSA-N 0 0 193.162 0.450 10 0 ACAERN Cn1nc2c(c1N)CNC2(C)C 107222214 573424184 /nfs/dbraw/zinc/42/41/84/573424184.db2.gz YZLYZOJCWYSWDQ-UHFFFAOYSA-N 0 0 166.228 0.341 10 0 ACAERN O=C(OC1COC1)c1cccnc1F 236216521 573424190 /nfs/dbraw/zinc/42/41/90/573424190.db2.gz DJLBCSCJEMRCDS-UHFFFAOYSA-N 0 0 197.165 0.776 10 0 ACAERN CCC[C@@H](C)[NH2+][C@@](C)(CO)C(=O)[O-] 313512677 573424236 /nfs/dbraw/zinc/42/42/36/573424236.db2.gz YJWRXUQOAXBNHU-APPZFPTMSA-N 0 0 189.255 0.600 10 0 ACAERN COC(=O)[C@@]1(C(C)C)CCCC(=O)N1 238390230 573424241 /nfs/dbraw/zinc/42/42/41/573424241.db2.gz PXNODTMPNKELOS-JTQLQIEISA-N 0 0 199.250 0.854 10 0 ACAERN CC1(C)C(=O)[C@@H](CO)CC[C@H]1O 224104341 573424266 /nfs/dbraw/zinc/42/42/66/573424266.db2.gz RUERJWCRGIEBKY-RNFRBKRXSA-N 0 0 172.224 0.345 10 0 ACAERN O=C1Nc2ccccc2N2CCN=C12 257811624 573424275 /nfs/dbraw/zinc/42/42/75/573424275.db2.gz BEYWVGROIKPHTF-UHFFFAOYSA-N 0 0 187.202 0.857 10 0 ACAERN C[C@H]1c2c(c(N)nn2C)CN1C 107222152 573424277 /nfs/dbraw/zinc/42/42/77/573424277.db2.gz TUFSOWJUMXAZLG-YFKPBYRVSA-N 0 0 166.228 0.509 10 0 ACAERN COc1nc(N)c(OC)c(OC)n1 238391228 573424280 /nfs/dbraw/zinc/42/42/80/573424280.db2.gz ZVGPBNGGGAPQBS-UHFFFAOYSA-N 0 0 185.183 0.085 10 0 ACAERN C[C@@H]1SC[C@@H](C(=O)[O-])[C@@H]1[NH3+] 107221222 573424283 /nfs/dbraw/zinc/42/42/83/573424283.db2.gz CHQNLUOQZJEHFI-VPENINKCSA-N 0 0 161.226 0.150 10 0 ACAERN CN(C(=O)c1c[nH]cn1)C(C)(C)CO 133633594 573424305 /nfs/dbraw/zinc/42/43/05/573424305.db2.gz BEMNZDCLWJNBDS-UHFFFAOYSA-N 0 0 197.238 0.253 10 0 ACAERN CC(=O)N1CCC(=O)[C@@H](C)CC1 118757737 573424319 /nfs/dbraw/zinc/42/43/19/573424319.db2.gz GLSKUWQXVFDCAV-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN C[C@H]1C[C@@H](CC(=O)[O-])C[N@@H+]1C 107220637 573424324 /nfs/dbraw/zinc/42/43/24/573424324.db2.gz MQODHKVQLLWDJD-BQBZGAKWSA-N 0 0 157.213 0.801 10 0 ACAERN COC(=O)C[C@@H](C)[C@@H]1CCCC(=O)N1 215546928 573424362 /nfs/dbraw/zinc/42/43/62/573424362.db2.gz FCWJXGVZHWQLNP-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@H](C)O)O1 257811444 573424393 /nfs/dbraw/zinc/42/43/93/573424393.db2.gz BBOOSZDNUZQNHT-NKWVEPMBSA-N 0 0 173.212 0.310 10 0 ACAERN COC(=O)c1nsnc1Cl 257811474 573424442 /nfs/dbraw/zinc/42/44/42/573424442.db2.gz BDAUCEKTWMSQDU-UHFFFAOYSA-N 0 0 178.600 0.978 10 0 ACAERN O=C([O-])Cc1coc([C@H]2CCC[NH2+]2)n1 258026682 573424483 /nfs/dbraw/zinc/42/44/83/573424483.db2.gz JUIMGFZAVMLQRK-SSDOTTSWSA-N 0 0 196.206 0.726 10 0 ACAERN C[NH2+][C@H]1CSC[C@H]1C(=O)[O-] 107221235 573424501 /nfs/dbraw/zinc/42/45/01/573424501.db2.gz GEFMWBJHEOAGOH-UHNVWZDZSA-N 0 0 161.226 0.022 10 0 ACAERN C[C@@H](O)CNNc1ccccc1 238390198 573424505 /nfs/dbraw/zinc/42/45/05/573424505.db2.gz ACCIVIPDUDLDQG-MRVPVSSYSA-N 0 0 166.224 0.984 10 0 ACAERN OC1(C2CCCCC2)C[NH2+]C1 83141973 573424527 /nfs/dbraw/zinc/42/45/27/573424527.db2.gz LLZGUTCORPMHQP-UHFFFAOYSA-N 0 0 155.241 0.901 10 0 ACAERN CCc1nc(OC)nc(N)c1C 107222505 573424552 /nfs/dbraw/zinc/42/45/52/573424552.db2.gz BBKWTVISWVYHHF-UHFFFAOYSA-N 0 0 167.212 0.938 10 0 ACAERN CSC(=N)Nc1n[nH]c(C)n1 118766694 573424580 /nfs/dbraw/zinc/42/45/80/573424580.db2.gz GJCXJOYULHAIKY-UHFFFAOYSA-N 0 0 171.229 0.823 10 0 ACAERN COC(=O)[C@]1([NH3+])CC[C@H](OC)C1 83141814 573424588 /nfs/dbraw/zinc/42/45/88/573424588.db2.gz KSAGWRZKMIEFAD-XPUUQOCRSA-N 0 0 173.212 0.056 10 0 ACAERN Cn1nc2c(c1C1CC1)CNC2 107221295 573424604 /nfs/dbraw/zinc/42/46/04/573424604.db2.gz NMBIIHIDTLPFAH-UHFFFAOYSA-N 0 0 163.224 0.901 10 0 ACAERN O=C([O-])Cc1nc([C@H]2CC[NH2+]C2)co1 258025264 573424632 /nfs/dbraw/zinc/42/46/32/573424632.db2.gz IGNDFVUGISGTAF-LURJTMIESA-N 0 0 196.206 0.379 10 0 ACAERN CCO[C@H]1C[C@H]1COC(=O)[C@H](C)O 308389009 573424638 /nfs/dbraw/zinc/42/46/38/573424638.db2.gz YRZRFANWICMXOV-FXQIFTODSA-N 0 0 188.223 0.335 10 0 ACAERN O=C1CC(C(=O)[O-])(C2CC[NH2+]CC2)C1 258025424 573424642 /nfs/dbraw/zinc/42/46/42/573424642.db2.gz IIGFYWNLEBFNLN-UHFFFAOYSA-N 0 0 197.234 0.420 10 0 ACAERN C[C@@H]1C[C@H](CC(=O)[O-])C[N@@H+]1C 107220627 573424648 /nfs/dbraw/zinc/42/46/48/573424648.db2.gz MQODHKVQLLWDJD-RNFRBKRXSA-N 0 0 157.213 0.801 10 0 ACAERN C[NH2+][C@@H]1CSC[C@@H]1C(=O)[O-] 107221226 573424659 /nfs/dbraw/zinc/42/46/59/573424659.db2.gz GEFMWBJHEOAGOH-CRCLSJGQSA-N 0 0 161.226 0.022 10 0 ACAERN COC(=O)[C@](C)(N)c1nccs1 83143700 573424664 /nfs/dbraw/zinc/42/46/64/573424664.db2.gz GNRXUIXMGOFRGW-SSDOTTSWSA-N 0 0 186.236 0.490 10 0 ACAERN Cn1nc(N)c2c1CCSCC2 257811635 573424676 /nfs/dbraw/zinc/42/46/76/573424676.db2.gz BFQITYMJLIVICW-UHFFFAOYSA-N 0 0 183.280 0.834 10 0 ACAERN COc1nn(C)c2c1CN[C@H]2C 107222497 573424692 /nfs/dbraw/zinc/42/46/92/573424692.db2.gz NVQVIYAEWHHMKO-YFKPBYRVSA-N 0 0 167.212 0.593 10 0 ACAERN Nc1cccc2oc(CO)nc12 83137722 573424714 /nfs/dbraw/zinc/42/47/14/573424714.db2.gz IETZTGGJEOCFJM-UHFFFAOYSA-N 0 0 164.164 0.902 10 0 ACAERN CC1(C)C(=O)[C@H](CO)CC[C@@H]1O 224104519 573424716 /nfs/dbraw/zinc/42/47/16/573424716.db2.gz RUERJWCRGIEBKY-BQBZGAKWSA-N 0 0 172.224 0.345 10 0 ACAERN CO[C@H](C(N)=O)[C@H]1C=CCCC1 238390824 573424721 /nfs/dbraw/zinc/42/47/21/573424721.db2.gz WAUGZKFOFFGXOY-YUMQZZPRSA-N 0 0 169.224 0.843 10 0 ACAERN COC(=O)[C@@](C)(CON)C1CCC1 257811685 573424726 /nfs/dbraw/zinc/42/47/26/573424726.db2.gz BHDYCURFDTZXDX-VIFPVBQESA-N 0 0 187.239 0.856 10 0 ACAERN O=C1CC[C@@H](c2ncccc2O)N1 118749628 573424758 /nfs/dbraw/zinc/42/47/58/573424758.db2.gz UYIUPUKSOXBZBO-LURJTMIESA-N 0 0 178.191 0.738 10 0 ACAERN CC(=O)N[C@@H](C)N1C[C@@H](C)OC1=O 238391049 573424788 /nfs/dbraw/zinc/42/47/88/573424788.db2.gz KRTDDTHSMNDWQI-PHDIDXHHSA-N 0 0 186.211 0.309 10 0 ACAERN C[NH2+][C@H]1CSC[C@@H]1C(=O)[O-] 107221229 573424795 /nfs/dbraw/zinc/42/47/95/573424795.db2.gz GEFMWBJHEOAGOH-WHFBIAKZSA-N 0 0 161.226 0.022 10 0 ACAERN O=C([O-])Cc1coc([C@@H]2CCC[NH2+]2)n1 258026685 573424808 /nfs/dbraw/zinc/42/48/08/573424808.db2.gz JUIMGFZAVMLQRK-ZETCQYMHSA-N 0 0 196.206 0.726 10 0 ACAERN C[C@@H]1C(=O)NC(=O)[C@@H](C)C1(C)C 238391666 573424820 /nfs/dbraw/zinc/42/48/20/573424820.db2.gz ISBXVXQXNPUQKM-PHDIDXHHSA-N 0 0 169.224 0.941 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C(Cl)=C1Cl 238391550 573424837 /nfs/dbraw/zinc/42/48/37/573424837.db2.gz IGYZZSXGGCANHS-REOHCLBHSA-N 0 0 194.017 0.968 10 0 ACAERN CC1(C)C(=O)[C@@H](CO)CC[C@@H]1O 224104402 573424838 /nfs/dbraw/zinc/42/48/38/573424838.db2.gz RUERJWCRGIEBKY-RQJHMYQMSA-N 0 0 172.224 0.345 10 0 ACAERN CS(=O)(=O)C1CCOCC1 118758326 573424845 /nfs/dbraw/zinc/42/48/45/573424845.db2.gz NRPFIGRDAIKDCK-UHFFFAOYSA-N 0 0 164.226 0.210 10 0 ACAERN C[C@@H]1C(=O)CN(C(C)(C)C)C1=O 238390330 573424849 /nfs/dbraw/zinc/42/48/49/573424849.db2.gz SHBVYTHPDWWREZ-ZCFIWIBFSA-N 0 0 169.224 0.832 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(O)cc1C 258024698 573424883 /nfs/dbraw/zinc/42/48/83/573424883.db2.gz IMUCRBRIDXZGQL-VIFPVBQESA-N 0 0 196.202 0.907 10 0 ACAERN COC(=O)[C@@](C)(O)c1nccs1 83144110 573424917 /nfs/dbraw/zinc/42/49/17/573424917.db2.gz ULTCAECENDKUDU-ZETCQYMHSA-N 0 0 187.220 0.524 10 0 ACAERN C[C@H](O)[C@@H](O)CC1CCOCC1 235598342 573424924 /nfs/dbraw/zinc/42/49/24/573424924.db2.gz JCDTWESTFJKYFT-CBAPKCEASA-N 0 0 174.240 0.545 10 0 ACAERN CC(=O)CCc1ccnc(N)n1 107221521 573424963 /nfs/dbraw/zinc/42/49/63/573424963.db2.gz GKMHTTGQCPVZSE-UHFFFAOYSA-N 0 0 165.196 0.580 10 0 ACAERN CNC(=O)c1ccc(CNC=O)cc1 83145029 573424988 /nfs/dbraw/zinc/42/49/88/573424988.db2.gz FXFPOLLHSDHIAL-UHFFFAOYSA-N 0 0 192.218 0.292 10 0 ACAERN C[C@H]1[C@H](C)[C@@H](C(=O)[O-])C[N@H+]1C 107220668 573425004 /nfs/dbraw/zinc/42/50/04/573425004.db2.gz VJIFERSKNBHFBC-ACZMJKKPSA-N 0 0 157.213 0.657 10 0 ACAERN COC(=O)[C@H](O)c1ccc(O)cc1C 258024696 573425019 /nfs/dbraw/zinc/42/50/19/573425019.db2.gz IMUCRBRIDXZGQL-SECBINFHSA-N 0 0 196.202 0.907 10 0 ACAERN O=C1CC[C@H](c2ncccc2O)N1 118749630 573425030 /nfs/dbraw/zinc/42/50/30/573425030.db2.gz UYIUPUKSOXBZBO-ZCFIWIBFSA-N 0 0 178.191 0.738 10 0 ACAERN CC[C@@H]1c2[nH]nc(N)c2CN1C 107222179 573425051 /nfs/dbraw/zinc/42/50/51/573425051.db2.gz GHZLACAUZLZZRT-ZCFIWIBFSA-N 0 0 166.228 0.888 10 0 ACAERN CONCc1cc(O)c2c(c1)OCO2 258019204 573425073 /nfs/dbraw/zinc/42/50/73/573425073.db2.gz ICKVIRPWDVIREE-UHFFFAOYSA-N 0 0 197.190 0.772 10 0 ACAERN CC1(C)C(=O)[C@H](CO)CC[C@H]1O 224104458 573425075 /nfs/dbraw/zinc/42/50/75/573425075.db2.gz RUERJWCRGIEBKY-NKWVEPMBSA-N 0 0 172.224 0.345 10 0 ACAERN Cc1nc(N)c2c(n1)[C@@H](C)NC2 107221399 573425077 /nfs/dbraw/zinc/42/50/77/573425077.db2.gz BHXPXLFZKHWBBH-SCSAIBSYSA-N 0 0 164.212 0.531 10 0 ACAERN C[C@H]1C[N@H+](C)CC[C@@H]1C(=O)[O-] 107220690 573425091 /nfs/dbraw/zinc/42/50/91/573425091.db2.gz GGBXHUUQHSSEMO-BQBZGAKWSA-N 0 0 157.213 0.659 10 0 ACAERN O=CNC[C@H]1COc2ccccc2O1 83145055 573425105 /nfs/dbraw/zinc/42/51/05/573425105.db2.gz WFGJMPBZUJUBTL-QMMMGPOBSA-N 0 0 193.202 0.572 10 0 ACAERN Cc1nc(N)c2c(n1)CN[C@H]2C 107221392 573425128 /nfs/dbraw/zinc/42/51/28/573425128.db2.gz ABSJFDBNMBCTKA-BYPYZUCNSA-N 0 0 164.212 0.531 10 0 ACAERN COC(=O)Cc1nnc(C2CC2)[nH]1 86436400 573425133 /nfs/dbraw/zinc/42/51/33/573425133.db2.gz WSCYZNJVJSZMJN-UHFFFAOYSA-N 0 0 181.195 0.398 10 0 ACAERN C[C@H]1CC[N@H+](C)C[C@@H]1C(=O)[O-] 107220660 573425159 /nfs/dbraw/zinc/42/51/59/573425159.db2.gz FZJRVRVMDOAROB-BQBZGAKWSA-N 0 0 157.213 0.659 10 0 ACAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@H](C)O 308389013 573425162 /nfs/dbraw/zinc/42/51/62/573425162.db2.gz YRZRFANWICMXOV-XLPZGREQSA-N 0 0 188.223 0.335 10 0 ACAERN CCN(C)C(=O)N(C)C(C)(C)CO 133651331 573425163 /nfs/dbraw/zinc/42/51/63/573425163.db2.gz CHAASEIDZDPYHS-UHFFFAOYSA-N 0 0 188.271 0.761 10 0 ACAERN COC1=NNC(c2ccccc2)=NC1 238390252 573425172 /nfs/dbraw/zinc/42/51/72/573425172.db2.gz XWYBVWBMHVMBEL-UHFFFAOYSA-N 0 0 189.218 0.996 10 0 ACAERN COC(=O)N1C[C@H](O)C[C@H]1C 107221127 573425198 /nfs/dbraw/zinc/42/51/98/573425198.db2.gz XKTZTZBTRYCXJH-PHDIDXHHSA-N 0 0 159.185 0.208 10 0 ACAERN OCCc1nnc2c(Cl)cccn12 257811540 573425224 /nfs/dbraw/zinc/42/52/24/573425224.db2.gz BFGMOACYCCMAJI-UHFFFAOYSA-N 0 0 197.625 0.918 10 0 ACAERN [NH3+]Cc1cc(-c2nccs2)n[nH]1 83142867 573425237 /nfs/dbraw/zinc/42/52/37/573425237.db2.gz IUUXFLGOJMQXEY-UHFFFAOYSA-N 0 0 180.236 0.992 10 0 ACAERN CSc1nc2nc[nH]c(=O)c2n1C 238390771 573425272 /nfs/dbraw/zinc/42/52/72/573425272.db2.gz ZITFMDGBYLPLML-UHFFFAOYSA-N 0 0 196.235 0.379 10 0 ACAERN CC(C)(O)CCN1CCOCC1=O 86433343 573425275 /nfs/dbraw/zinc/42/52/75/573425275.db2.gz HWWKGIRTSZXVLM-UHFFFAOYSA-N 0 0 187.239 0.006 10 0 ACAERN C=CC(=O)N[C@@H](C)N1C[C@@H](C)OC1=O 238391030 573425294 /nfs/dbraw/zinc/42/52/94/573425294.db2.gz LUWDFHJUQOHWID-RNFRBKRXSA-N 0 0 198.222 0.475 10 0 ACAERN COC[C@](C)(CO)[C@@H](C)O 238390502 573425298 /nfs/dbraw/zinc/42/52/98/573425298.db2.gz TWAFGXJJIZAVBU-RQJHMYQMSA-N 0 0 148.202 0.012 10 0 ACAERN Nc1noc2c1CN(C1CC1)C2 107221532 573425313 /nfs/dbraw/zinc/42/53/13/573425313.db2.gz GXHWCLYLWBHOTJ-UHFFFAOYSA-N 0 0 165.196 0.735 10 0 ACAERN CC[C@H]1NCc2c1nn(C)c2N 107222197 573425329 /nfs/dbraw/zinc/42/53/29/573425329.db2.gz JNQAWXSNNVTJAL-ZCFIWIBFSA-N 0 0 166.228 0.557 10 0 ACAERN COC(=O)[C@@]1(C(C)C)CCC[NH2+]1 238390284 573425334 /nfs/dbraw/zinc/42/53/34/573425334.db2.gz QRZVCANMLSMRHC-VIFPVBQESA-N 0 0 171.240 0.938 10 0 ACAERN Nc1cccc2c1C(=O)N(C=O)C2=O 83145198 573427787 /nfs/dbraw/zinc/42/77/87/573427787.db2.gz 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573427463 /nfs/dbraw/zinc/42/74/63/573427463.db2.gz HQIBWBIHDJAQHP-UHFFFAOYSA-N 0 0 165.192 0.980 10 0 ACAERN CCN1C(=O)CCCN1C[C@@H](C)O 257811645 573427468 /nfs/dbraw/zinc/42/74/68/573427468.db2.gz BGHLHVHWURPFGQ-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN O=CN[C@@H]1CCC[C@H](O)C1 83145474 573427471 /nfs/dbraw/zinc/42/74/71/573427471.db2.gz UDIWXTKOSAHAIU-RQJHMYQMSA-N 0 0 143.186 0.036 10 0 ACAERN CO[C@@H]1CCC[C@H]1NC=O 83145889 573427485 /nfs/dbraw/zinc/42/74/85/573427485.db2.gz BBLQPAFHEAVMTR-RNFRBKRXSA-N 0 0 143.186 0.300 10 0 ACAERN CO[C@H](C(N)=O)[C@@H]1CC=CCC1 238392142 573427488 /nfs/dbraw/zinc/42/74/88/573427488.db2.gz MQPWXSDWQGIZJE-SFYZADRCSA-N 0 0 169.224 0.843 10 0 ACAERN C[C@H]1OCC[C@]1(C)N1CC(=O)NC1=O 235599173 573427489 /nfs/dbraw/zinc/42/74/89/573427489.db2.gz RPMPFQWDKQYELT-MUWHJKNJSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@](O)(CNN)C1CCC1 258649722 573427490 /nfs/dbraw/zinc/42/74/90/573427490.db2.gz ZJMHOHFYXXRLSL-ZETCQYMHSA-N 0 0 144.218 0.001 10 0 ACAERN 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CS[C@H](C)[C@H](O)CO 238392864 573430768 /nfs/dbraw/zinc/43/07/68/573430768.db2.gz QSNKUALDVDOWAR-RFZPGFLSSA-N 0 0 136.216 0.091 10 0 ACAERN CC(=O)CNC(=O)C1CCOCC1 83151859 573430770 /nfs/dbraw/zinc/43/07/70/573430770.db2.gz BTSPWAKAWFJGMM-UHFFFAOYSA-N 0 0 185.223 0.118 10 0 ACAERN COCCNC(=O)Cc1ccn(C)c1 74962522 573430780 /nfs/dbraw/zinc/43/07/80/573430780.db2.gz IURJXBJZEYRPBL-UHFFFAOYSA-N 0 0 196.250 0.330 10 0 ACAERN CC[C@H](CO)C[C@H]1CCNC(=O)C1 215209695 573430787 /nfs/dbraw/zinc/43/07/87/573430787.db2.gz XUWVKXGAPCHCMY-DTWKUNHWSA-N 0 0 185.267 0.921 10 0 ACAERN CC[C@@H](C)C(=O)NCC(C)=O 83151958 573430809 /nfs/dbraw/zinc/43/08/09/573430809.db2.gz IYANSKXUMACMOR-ZCFIWIBFSA-N 0 0 157.213 0.738 10 0 ACAERN COCC1CCN(C=O)CC1 83145958 573430849 /nfs/dbraw/zinc/43/08/49/573430849.db2.gz BDVAJRZDWGGSGH-UHFFFAOYSA-N 0 0 157.213 0.501 10 0 ACAERN C[C@@H]1CNC(=O)C(C)(C)C1=O 238393530 573430851 /nfs/dbraw/zinc/43/08/51/573430851.db2.gz DPULEPHGOASBSF-RXMQYKEDSA-N 0 0 155.197 0.348 10 0 ACAERN CC(=O)CNC(=O)c1ccc(O)cc1 83151946 573430857 /nfs/dbraw/zinc/43/08/57/573430857.db2.gz JSUXNBIBZQFJFZ-UHFFFAOYSA-N 0 0 193.202 0.711 10 0 ACAERN CN(C=O)C[C@H]1CCCCO1 83146144 573430880 /nfs/dbraw/zinc/43/08/80/573430880.db2.gz GTVGNXZDFCKVAS-MRVPVSSYSA-N 0 0 157.213 0.644 10 0 ACAERN Cc1cn(C)c([C@@H](C)O)n1 238393406 573430883 /nfs/dbraw/zinc/43/08/83/573430883.db2.gz URNQQNUBAAPJHR-ZCFIWIBFSA-N 0 0 140.186 0.782 10 0 ACAERN NC(=S)[C@@H]1CCCCN1C=O 83151329 573430898 /nfs/dbraw/zinc/43/08/98/573430898.db2.gz MJXLXYSUZVOJNJ-LURJTMIESA-N 0 0 172.253 0.283 10 0 ACAERN C[C@@H](O)c1n[nH]c(=O)c2ccccc12 238393184 573430906 /nfs/dbraw/zinc/43/09/06/573430906.db2.gz SFOOHWIGUFICIP-ZCFIWIBFSA-N 0 0 190.202 0.976 10 0 ACAERN COC[C@]1(O)CCCCCC1=O 238392984 573430914 /nfs/dbraw/zinc/43/09/14/573430914.db2.gz JHCPKQXVZSBSOA-SECBINFHSA-N 0 0 172.224 0.897 10 0 ACAERN Cc1c(N)c(Cl)cc2c1=NC(=O)N=2 144128421 573430916 /nfs/dbraw/zinc/43/09/16/573430916.db2.gz NSMLWTNFGOIWJN-UHFFFAOYSA-N 0 0 195.609 0.603 10 0 ACAERN CC(C)[C@H]1[NH2+]Cc2c1[n-][nH]c2=O 107222732 573430937 /nfs/dbraw/zinc/43/09/37/573430937.db2.gz CLEUMNJFEATGES-ZCFIWIBFSA-N 0 0 167.212 0.503 10 0 ACAERN CN(C=O)c1ccc(C(N)=S)cc1 83151308 573430948 /nfs/dbraw/zinc/43/09/48/573430948.db2.gz WXLXXRLHMZBNIC-UHFFFAOYSA-N 0 0 194.259 0.913 10 0 ACAERN CC[C@](C)(NC=O)C(N)=S 83146385 573430977 /nfs/dbraw/zinc/43/09/77/573430977.db2.gz OMBTWMQDNMKAEW-LURJTMIESA-N 0 0 160.242 0.187 10 0 ACAERN CC(=O)c1nnc2nc(C)cc(C)n12 257812302 573430994 /nfs/dbraw/zinc/43/09/94/573430994.db2.gz BQZVGXQEQSSNSJ-UHFFFAOYSA-N 0 0 190.206 0.944 10 0 ACAERN COC[C@H](C)CNC=O 83146165 573431013 /nfs/dbraw/zinc/43/10/13/573431013.db2.gz CHPLBJRTFHMLMT-ZCFIWIBFSA-N 0 0 131.175 0.015 10 0 ACAERN COC(=O)N1CCC[C@H](O)[C@H]1C 107225839 573431023 /nfs/dbraw/zinc/43/10/23/573431023.db2.gz MTTOACWLGHBQMM-RQJHMYQMSA-N 0 0 173.212 0.598 10 0 ACAERN C[C@@H]1c2c([n-][nH]c2=O)CC[N@H+]1C 107222785 573431036 /nfs/dbraw/zinc/43/10/36/573431036.db2.gz SUVMHMDKHPGWKH-RXMQYKEDSA-N 0 0 167.212 0.664 10 0 ACAERN CC(=O)CNC(=O)c1scnc1C 83152005 573431049 /nfs/dbraw/zinc/43/10/49/573431049.db2.gz MXNCNJVTUPLJIZ-UHFFFAOYSA-N 0 0 198.247 0.770 10 0 ACAERN CO[C@@H]1C=C(CO)CC[C@H]1C(C)=O 238393130 573431054 /nfs/dbraw/zinc/43/10/54/573431054.db2.gz AFHPPRBZZBWBFO-VHSXEESVSA-N 0 0 184.235 0.919 10 0 ACAERN NC(=S)C1CCN(C=O)CC1 83151335 573431066 /nfs/dbraw/zinc/43/10/66/573431066.db2.gz BHKIGXZBDJPZLA-UHFFFAOYSA-N 0 0 172.253 0.141 10 0 ACAERN CN(C=O)c1cccc(C(N)=S)c1 83151307 573431075 /nfs/dbraw/zinc/43/10/75/573431075.db2.gz NNXXBPLAKBLCMV-UHFFFAOYSA-N 0 0 194.259 0.913 10 0 ACAERN CCN1CC(n2nccc2C=O)C1 257812407 573431103 /nfs/dbraw/zinc/43/11/03/573431103.db2.gz BPLUHSWLQKBBKV-UHFFFAOYSA-N 0 0 179.223 0.572 10 0 ACAERN COCCONC(=O)CCSC 133742383 573431104 /nfs/dbraw/zinc/43/11/04/573431104.db2.gz JRUUHMSKMBIQKM-UHFFFAOYSA-N 0 0 193.268 0.434 10 0 ACAERN CN(C=O)C[C@@H]1CCCCO1 83146143 573431114 /nfs/dbraw/zinc/43/11/14/573431114.db2.gz GTVGNXZDFCKVAS-QMMMGPOBSA-N 0 0 157.213 0.644 10 0 ACAERN NC(=S)c1ccc(NC=O)cc1 83146364 573431151 /nfs/dbraw/zinc/43/11/51/573431151.db2.gz NXNOMVZAIPQSPM-UHFFFAOYSA-N 0 0 180.232 0.889 10 0 ACAERN C[C@@H]1c2[n-][nH]c(=O)c2CC[N@H+]1C 107222774 573431152 /nfs/dbraw/zinc/43/11/52/573431152.db2.gz WBCNEBSGAWUPGH-RXMQYKEDSA-N 0 0 167.212 0.664 10 0 ACAERN C[C@H]1CCN(C=O)C1 83146060 573431168 /nfs/dbraw/zinc/43/11/68/573431168.db2.gz JZJDJKRIAJEKKE-LURJTMIESA-N 0 0 113.160 0.485 10 0 ACAERN Cn1c(=O)oc2cc(CCO)cnc21 144125419 573431194 /nfs/dbraw/zinc/43/11/94/573431194.db2.gz RBJSFRPSVYECPD-UHFFFAOYSA-N 0 0 194.190 0.061 10 0 ACAERN CC(=O)CNC(=O)c1ccccn1 83152009 573431204 /nfs/dbraw/zinc/43/12/04/573431204.db2.gz HIUJREFGUUUMIE-UHFFFAOYSA-N 0 0 178.191 0.400 10 0 ACAERN CC[C@H]1[NH2+]Cc2c1[n-]n(C)c2=O 107222890 573431205 /nfs/dbraw/zinc/43/12/05/573431205.db2.gz NUUVARWJIOCAHX-ZCFIWIBFSA-N 0 0 167.212 0.268 10 0 ACAERN CC(=O)[C@H](C)c1cc(N)n(C)n1 107222615 573431219 /nfs/dbraw/zinc/43/12/19/573431219.db2.gz HMFDJVATCYCTAD-YFKPBYRVSA-N 0 0 167.212 0.695 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1c[nH]nc1C 83152103 573431222 /nfs/dbraw/zinc/43/12/22/573431222.db2.gz MTPKRMYDACZPJS-RXMQYKEDSA-N 0 0 195.222 0.425 10 0 ACAERN C[C@H](O)CCC(=O)NC1CC=CC1 133796950 573431235 /nfs/dbraw/zinc/43/12/35/573431235.db2.gz AACUVJJPVCQCHB-QMMMGPOBSA-N 0 0 183.251 0.982 10 0 ACAERN CC(N)=CC(=O)NC1CCCC1 144118350 573431249 /nfs/dbraw/zinc/43/12/49/573431249.db2.gz VOZIKAPDCRXWPC-SREVYHEPSA-N 0 0 168.240 0.908 10 0 ACAERN Cc1nc2n(c1C=O)CCN[C@H]2C 238393447 573431253 /nfs/dbraw/zinc/43/12/53/573431253.db2.gz RPKFITRLMPQGRN-ZETCQYMHSA-N 0 0 179.223 0.668 10 0 ACAERN NC(=S)C1(NC=O)CCCCC1 83146381 573431260 /nfs/dbraw/zinc/43/12/60/573431260.db2.gz YHEXUQDNCVQQGP-UHFFFAOYSA-N 0 0 186.280 0.721 10 0 ACAERN O=C1NCCC[C@@H]1C1(CO)CCC1 215208627 573431272 /nfs/dbraw/zinc/43/12/72/573431272.db2.gz MZUFCOVNMNSAPU-QMMMGPOBSA-N 0 0 183.251 0.675 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C1CCC1 83152147 573431277 /nfs/dbraw/zinc/43/12/77/573431277.db2.gz BZGXZMNGNPUEHK-ZCFIWIBFSA-N 0 0 169.224 0.880 10 0 ACAERN COc1nc(CCO)nc2c1COC2 257811853 573431281 /nfs/dbraw/zinc/43/12/81/573431281.db2.gz BKIDWLMSUNUCDX-UHFFFAOYSA-N 0 0 196.206 0.050 10 0 ACAERN C[C@@H](CO)C[C@@H]1CCC(=O)NC1 215205903 573431292 /nfs/dbraw/zinc/43/12/92/573431292.db2.gz AEZSVPFRVPDTMJ-SFYZADRCSA-N 0 0 171.240 0.531 10 0 ACAERN C[C@H]1CN(C=O)CC(C)(C)O1 83146175 573431293 /nfs/dbraw/zinc/43/12/93/573431293.db2.gz QNVCYTYNQQUNMY-ZETCQYMHSA-N 0 0 157.213 0.642 10 0 ACAERN CC(=O)[C@H](C)NC(=O)C(C)C 83152129 573431302 /nfs/dbraw/zinc/43/13/02/573431302.db2.gz JXDQUEVZIJPZSX-LURJTMIESA-N 0 0 157.213 0.736 10 0 ACAERN O=Cc1ncc2c(n1)CCOCC2 257812069 573431322 /nfs/dbraw/zinc/43/13/22/573431322.db2.gz BLNIJVHOJWHGCS-UHFFFAOYSA-N 0 0 178.191 0.404 10 0 ACAERN C[C@H](CCO)[C@H]1CCNC(=O)C1 215206616 573431326 /nfs/dbraw/zinc/43/13/26/573431326.db2.gz PFECZYMWXRUJJL-SFYZADRCSA-N 0 0 171.240 0.531 10 0 ACAERN CC1(C)NCCc2c1noc2N 107222719 573431352 /nfs/dbraw/zinc/43/13/52/573431352.db2.gz FYIFALYYPBOGBJ-UHFFFAOYSA-N 0 0 167.212 0.638 10 0 ACAERN CCOC(=O)c1[nH]c(=O)cnc1C 118829773 573431370 /nfs/dbraw/zinc/43/13/70/573431370.db2.gz SQDNZBZNCUEKFY-UHFFFAOYSA-N 0 0 182.179 0.667 10 0 ACAERN Cc1nc(CNC=O)cs1 83146066 573434151 /nfs/dbraw/zinc/43/41/51/573434151.db2.gz KPTHVDDCPFOOMK-UHFFFAOYSA-N 0 0 156.210 0.698 10 0 ACAERN CC[C@H](CO)C[C@H]1CCC(=O)NC1 215209491 573434917 /nfs/dbraw/zinc/43/49/17/573434917.db2.gz BVARNWIZBRDLOW-DTWKUNHWSA-N 0 0 185.267 0.921 10 0 ACAERN O=Cc1ccc2nc(CCO)cn2c1 258030717 573434158 /nfs/dbraw/zinc/43/41/58/573434158.db2.gz SFRUSCDTENINCX-UHFFFAOYSA-N 0 0 190.202 0.682 10 0 ACAERN CN(C=O)Cc1cscn1 83146142 573434921 /nfs/dbraw/zinc/43/49/21/573434921.db2.gz HSAJCEWPZBGIBB-UHFFFAOYSA-N 0 0 156.210 0.731 10 0 ACAERN C[C@H]1c2c([n-][nH]c2=O)CC[N@H+]1C 107222789 573434171 /nfs/dbraw/zinc/43/41/71/573434171.db2.gz SUVMHMDKHPGWKH-YFKPBYRVSA-N 0 0 167.212 0.664 10 0 ACAERN O=CNCCC(F)(F)F 83146095 573434178 /nfs/dbraw/zinc/43/41/78/573434178.db2.gz RNWXDRPIQKZQIO-UHFFFAOYSA-N 0 0 141.092 0.685 10 0 ACAERN O=C1C[C@H](C2(CO)CCC2)CCN1 215208504 573434181 /nfs/dbraw/zinc/43/41/81/573434181.db2.gz BCMLCTNHULLTLT-MRVPVSSYSA-N 0 0 183.251 0.675 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1cnn(C)c1 83152319 573434189 /nfs/dbraw/zinc/43/41/89/573434189.db2.gz HIBSXGFJBOLFII-LURJTMIESA-N 0 0 195.222 0.127 10 0 ACAERN CN(C(N)=O)c1cccc(CNO)c1 258030253 573434195 /nfs/dbraw/zinc/43/41/95/573434195.db2.gz IXQGNDXVMSJTTC-UHFFFAOYSA-N 0 0 195.222 0.680 10 0 ACAERN O=C1CC[C@@H](C2(CO)CCC2)CN1 215208015 573434255 /nfs/dbraw/zinc/43/42/55/573434255.db2.gz CKHQSKCAPIKKCQ-MRVPVSSYSA-N 0 0 183.251 0.675 10 0 ACAERN CC(=O)CNC(=O)c1ccccc1O 83151947 573434257 /nfs/dbraw/zinc/43/42/57/573434257.db2.gz RTAOTDYOTAIPPB-UHFFFAOYSA-N 0 0 193.202 0.711 10 0 ACAERN CCCC(=O)N[C@@H](C)C(C)=O 83152228 573434271 /nfs/dbraw/zinc/43/42/71/573434271.db2.gz OSPBQMCQGCNLOQ-LURJTMIESA-N 0 0 157.213 0.880 10 0 ACAERN NC(=S)c1ccccc1NC=O 83146365 573434290 /nfs/dbraw/zinc/43/42/90/573434290.db2.gz DYMFNNWKUQTQPN-UHFFFAOYSA-N 0 0 180.232 0.889 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)[C@H]1CCCO1 83152302 573434295 /nfs/dbraw/zinc/43/42/95/573434295.db2.gz AEEITXXNAAFUCK-HTRCEHHLSA-N 0 0 185.223 0.259 10 0 ACAERN C[C@@H]1CS[C@H](C)CNC1=O 238394562 573434297 /nfs/dbraw/zinc/43/42/97/573434297.db2.gz VBALKOVGGDUINE-PHDIDXHHSA-N 0 0 159.254 0.874 10 0 ACAERN CCN(C=O)C[C@@H]1CCCO1 83146149 573434305 /nfs/dbraw/zinc/43/43/05/573434305.db2.gz AAWCHQMGVUNWAN-QMMMGPOBSA-N 0 0 157.213 0.644 10 0 ACAERN COC1=C[C@H]2[C@@H]3O[C@@H]3C(=O)[C@@H]12 238394309 573434337 /nfs/dbraw/zinc/43/43/37/573434337.db2.gz USQIGMRCAHSSMC-JRFMCHFJSA-N 0 0 152.149 0.113 10 0 ACAERN COC[C@@H](C)CNC=O 83146164 573434350 /nfs/dbraw/zinc/43/43/50/573434350.db2.gz CHPLBJRTFHMLMT-LURJTMIESA-N 0 0 131.175 0.015 10 0 ACAERN O=C1CC[C@H](C2(CO)CCC2)CN1 215208063 573434360 /nfs/dbraw/zinc/43/43/60/573434360.db2.gz CKHQSKCAPIKKCQ-QMMMGPOBSA-N 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MLQTWRHEJIBUAW-WHFBIAKZSA-N 0 0 99.133 0.141 10 0 ACAERN Nc1cccnc1CN1CCOC1=O 257811828 573434416 /nfs/dbraw/zinc/43/44/16/573434416.db2.gz BJNXUQYUSXVFSW-UHFFFAOYSA-N 0 0 193.206 0.616 10 0 ACAERN CC[C@@H](CO)C[C@H]1CCCNC1=O 215209945 573434418 /nfs/dbraw/zinc/43/44/18/573434418.db2.gz DCSGUCXCUMQWLO-RKDXNWHRSA-N 0 0 185.267 0.921 10 0 ACAERN O=CNCc1cccc2c1OCO2 83146045 573434420 /nfs/dbraw/zinc/43/44/20/573434420.db2.gz BIBAYIRQMFHJEF-UHFFFAOYSA-N 0 0 179.175 0.661 10 0 ACAERN COc1cc(OC)nc([C@@H](C)[NH3+])n1 257812017 573434422 /nfs/dbraw/zinc/43/44/22/573434422.db2.gz BJRPNHHCSLFFOC-RXMQYKEDSA-N 0 0 183.211 0.514 10 0 ACAERN Cn1[n-]c2c(c1=O)C[NH2+]C2(C)C 107222902 573434425 /nfs/dbraw/zinc/43/44/25/573434425.db2.gz BTMKVKHGSHPMFX-UHFFFAOYSA-N 0 0 167.212 0.052 10 0 ACAERN COC/C=C/CCCO 238394512 573434445 /nfs/dbraw/zinc/43/44/45/573434445.db2.gz MIANVHHSQCZBOA-HWKANZROSA-N 0 0 130.187 0.962 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccco1 83152279 573434458 /nfs/dbraw/zinc/43/44/58/573434458.db2.gz QMAYVPSNZIMCMD-LURJTMIESA-N 0 0 181.191 0.987 10 0 ACAERN C[C@@H]1C(C(=O)C(C)(C)C(N)=O)[C@H]1C 238394578 573434502 /nfs/dbraw/zinc/43/45/02/573434502.db2.gz ALQIIQPVIMXBCU-WDSKDSINSA-N 0 0 183.251 0.969 10 0 ACAERN C[C@@H]1Cc2c([n-]n(C)c2=O)C[NH2+]1 107222964 573434511 /nfs/dbraw/zinc/43/45/11/573434511.db2.gz NKQUIBBRTPANSD-RXMQYKEDSA-N 0 0 167.212 0.160 10 0 ACAERN CCN(C=O)CCC(N)=S 83151285 573434512 /nfs/dbraw/zinc/43/45/12/573434512.db2.gz NEMKXMHSYWQIQL-UHFFFAOYSA-N 0 0 160.242 0.141 10 0 ACAERN CC(=O)CNC(=O)[C@H]1CCCCO1 83151801 573434519 /nfs/dbraw/zinc/43/45/19/573434519.db2.gz PXQQMOPUFAVCSJ-MRVPVSSYSA-N 0 0 185.223 0.261 10 0 ACAERN C[C@H]1C[C@H]1CN(C)C=O 83145987 573434528 /nfs/dbraw/zinc/43/45/28/573434528.db2.gz YZCKIESSXUYDRP-BQBZGAKWSA-N 0 0 127.187 0.731 10 0 ACAERN C[C@@H](CCO)[C@@H]1CCNC(=O)C1 215206482 573434567 /nfs/dbraw/zinc/43/45/67/573434567.db2.gz PFECZYMWXRUJJL-JGVFFNPUSA-N 0 0 171.240 0.531 10 0 ACAERN Nc1cccc([C@@H]2NC(=O)C[C@@H]2O)c1 257812282 573434578 /nfs/dbraw/zinc/43/45/78/573434578.db2.gz BQCZROKZRBNBIX-WPRPVWTQSA-N 0 0 192.218 0.191 10 0 ACAERN COC(=O)N1CCC[C@H](O)[C@@H]1C 107225842 573434579 /nfs/dbraw/zinc/43/45/79/573434579.db2.gz MTTOACWLGHBQMM-BQBZGAKWSA-N 0 0 173.212 0.598 10 0 ACAERN CSCC(=O)N[C@H](C)C(C)=O 83152181 573434580 /nfs/dbraw/zinc/43/45/80/573434580.db2.gz YQFARIWMRFVYIM-RXMQYKEDSA-N 0 0 175.253 0.443 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C(C)C 83152130 573434584 /nfs/dbraw/zinc/43/45/84/573434584.db2.gz JXDQUEVZIJPZSX-ZCFIWIBFSA-N 0 0 157.213 0.736 10 0 ACAERN CC1(C)C[C@H]1NC=O 83146178 573434592 /nfs/dbraw/zinc/43/45/92/573434592.db2.gz OBPNAWQAVWTHHF-RXMQYKEDSA-N 0 0 113.160 0.531 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@@H]1CCCCO1 83152131 573434598 /nfs/dbraw/zinc/43/45/98/573434598.db2.gz YTLKSRMWWNRWSO-CBAPKCEASA-N 0 0 199.250 0.649 10 0 ACAERN COC[C@@H]1C[C@@H](C(=O)[O-])CC[NH2+]1 257811997 573434616 /nfs/dbraw/zinc/43/46/16/573434616.db2.gz 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/nfs/dbraw/zinc/43/46/77/573434677.db2.gz MHMUSUXWRZFRAR-OLQVQODUSA-N 0 0 176.216 0.270 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C1CCOCC1 83152235 573434683 /nfs/dbraw/zinc/43/46/83/573434683.db2.gz HBMAGBRLNZAXPM-SSDOTTSWSA-N 0 0 199.250 0.507 10 0 ACAERN O=CN1CCO[C@@H]2CCC[C@H]21 83146145 573434700 /nfs/dbraw/zinc/43/47/00/573434700.db2.gz CBUGSYRHWXZOIP-HTQZYQBOSA-N 0 0 155.197 0.396 10 0 ACAERN COC[C@H]1C[C@H](C(=O)[O-])CC[NH2+]1 257811999 573434713 /nfs/dbraw/zinc/43/47/13/573434713.db2.gz BJIOMSLLLJDFEG-RNFRBKRXSA-N 0 0 173.212 0.086 10 0 ACAERN CCC(=O)[C@@H](C)NC=O 83151429 573434731 /nfs/dbraw/zinc/43/47/31/573434731.db2.gz DDKMZMCIKBAYHK-RXMQYKEDSA-N 0 0 129.159 0.100 10 0 ACAERN NC(=S)[C@H]1CCCCN1C=O 83151331 573434747 /nfs/dbraw/zinc/43/47/47/573434747.db2.gz MJXLXYSUZVOJNJ-ZCFIWIBFSA-N 0 0 172.253 0.283 10 0 ACAERN CC(=O)CNC(=O)[C@@H]1CCSC1 83151996 573434760 /nfs/dbraw/zinc/43/47/60/573434760.db2.gz XUJLKKWRJPDXCR-SSDOTTSWSA-N 0 0 187.264 0.445 10 0 ACAERN Cc1ccn2c(N)[nH+]c(C(=O)[O-])c2c1 257812251 573434770 /nfs/dbraw/zinc/43/47/70/573434770.db2.gz BPBYGAVNHAFDQP-UHFFFAOYSA-N 0 0 191.190 0.923 10 0 ACAERN CO[C@H](C)C[C@H]1C[C@@H](O)CCO1 238393762 573434771 /nfs/dbraw/zinc/43/47/71/573434771.db2.gz SWQJJQLFHSBWSP-VGMNWLOBSA-N 0 0 174.240 0.951 10 0 ACAERN COCCONC(=O)[C@H]1C[C@@H]1C 133737765 573434781 /nfs/dbraw/zinc/43/47/81/573434781.db2.gz GIALBFWPAKYMFI-BQBZGAKWSA-N 0 0 173.212 0.337 10 0 ACAERN C[C@@H](CCO)[C@@H]1CCCC(=O)N1 215205647 573434832 /nfs/dbraw/zinc/43/48/32/573434832.db2.gz HMEVYTJPSCKOKH-YUMQZZPRSA-N 0 0 171.240 0.674 10 0 ACAERN NC1(C(F)F)CSC1 258649437 573434843 /nfs/dbraw/zinc/43/48/43/573434843.db2.gz ZHZWHCUHTMAURT-UHFFFAOYSA-N 0 0 139.170 0.696 10 0 ACAERN CSCC(=O)N[C@@H](C)C(C)=O 83152179 573434864 /nfs/dbraw/zinc/43/48/64/573434864.db2.gz YQFARIWMRFVYIM-YFKPBYRVSA-N 0 0 175.253 0.443 10 0 ACAERN COC(=O)/C=C/C=C(\C)CO 144270047 573434865 /nfs/dbraw/zinc/43/48/65/573434865.db2.gz WHIJRBUZPVLLLL-HJIKTHEYSA-N 0 0 156.181 0.654 10 0 ACAERN CC(=O)CNC(=O)[C@@H]1C[C@@H]1C 83151902 573434870 /nfs/dbraw/zinc/43/48/70/573434870.db2.gz LWBHQDUGAFODQM-CAHLUQPWSA-N 0 0 155.197 0.348 10 0 ACAERN COc1ccc2c(O)c[nH]c(=O)c2c1 238394553 573434873 /nfs/dbraw/zinc/43/48/73/573434873.db2.gz ORJDLIXGBNTGSV-UHFFFAOYSA-N 0 0 191.186 0.621 10 0 ACAERN COC(=O)N1CCC[C@@H](O)[C@H]1C 107225833 573434885 /nfs/dbraw/zinc/43/48/85/573434885.db2.gz MTTOACWLGHBQMM-RNFRBKRXSA-N 0 0 173.212 0.598 10 0 ACAERN NC(=S)[C@H]1CCCN(C=O)C1 83151333 573434886 /nfs/dbraw/zinc/43/48/86/573434886.db2.gz CFKNELSAGCWEGF-LURJTMIESA-N 0 0 172.253 0.141 10 0 ACAERN C[S@](=O)c1ccc(N)cn1 144269309 573434892 /nfs/dbraw/zinc/43/48/92/573434892.db2.gz AJMCTJYRFZZAFK-SNVBAGLBSA-N 0 0 156.210 0.401 10 0 ACAERN CC[C@@H](COC)NC=O 83146274 573434893 /nfs/dbraw/zinc/43/48/93/573434893.db2.gz WWKIMQGPOVGJBW-LURJTMIESA-N 0 0 131.175 0.157 10 0 ACAERN CC(=O)CNC(=O)C1CCC1 83151814 573434900 /nfs/dbraw/zinc/43/49/00/573434900.db2.gz RQJHLJCCGLDOPY-UHFFFAOYSA-N 0 0 155.197 0.492 10 0 ACAERN O=C1NCCOc2ccc(O)cc21 107252488 573446794 /nfs/dbraw/zinc/44/67/94/573446794.db2.gz DTKGMBGABSHMRJ-UHFFFAOYSA-N 0 0 179.175 0.514 10 0 ACAERN O=C1NCC[C@@]2(CO)CC=CC=C12 224900603 573446819 /nfs/dbraw/zinc/44/68/19/573446819.db2.gz QISRQXQMUIOZET-SNVBAGLBSA-N 0 0 179.219 0.371 10 0 ACAERN C[C@]([NH3+])(CCOC1CCC1)C(=O)[O-] 50521508 573446821 /nfs/dbraw/zinc/44/68/21/573446821.db2.gz SJCQHBKPTSBTRF-VIFPVBQESA-N 0 0 187.239 0.748 10 0 ACAERN O=C([O-])C1(C[NH+]2CCCC2)COC1 258654112 573446823 /nfs/dbraw/zinc/44/68/23/573446823.db2.gz MYHHYORVYKSZHW-UHFFFAOYSA-N 0 0 185.223 0.183 10 0 ACAERN CC(=O)[C@H]1C(=O)NC(C)=C[C@H]1C 238398400 573446855 /nfs/dbraw/zinc/44/68/55/573446855.db2.gz YPSXUQKWIBKIMF-XRGYYRRGSA-N 0 0 167.208 0.861 10 0 ACAERN C[C@H]1Oc2cccnc2N(C)C1=O 258656892 573446884 /nfs/dbraw/zinc/44/68/84/573446884.db2.gz DQNVGYFEQUYJNS-ZCFIWIBFSA-N 0 0 178.191 0.825 10 0 ACAERN C[C@H](CO)CNc1nncs1 83220463 573446888 /nfs/dbraw/zinc/44/68/88/573446888.db2.gz ROFYTNDPRYVSQK-YFKPBYRVSA-N 0 0 173.241 0.578 10 0 ACAERN COC(=O)NCCc1ccn(C)c1 75002138 573446910 /nfs/dbraw/zinc/44/69/10/573446910.db2.gz FRIOZWUZTILIMO-UHFFFAOYSA-N 0 0 182.223 0.924 10 0 ACAERN CC[C@@H]1NCN([C@H](C)COC)C1=O 138359622 573446912 /nfs/dbraw/zinc/44/69/12/573446912.db2.gz NIWWFSJVXZMDFB-SFYZADRCSA-N 0 0 186.255 0.189 10 0 ACAERN CC[C@H]1NCN([C@H](C)COC)C1=O 138359512 573446934 /nfs/dbraw/zinc/44/69/34/573446934.db2.gz NIWWFSJVXZMDFB-HTQZYQBOSA-N 0 0 186.255 0.189 10 0 ACAERN CC(C)CCN1CCN(C)C(=O)C1=O 259103170 573446247 /nfs/dbraw/zinc/44/62/47/573446247.db2.gz APQHXRVMRDUHEI-UHFFFAOYSA-N 0 0 198.266 0.333 10 0 ACAERN COc1cccc2c1CN[C@@H]2C(=O)[O-] 238398264 573446263 /nfs/dbraw/zinc/44/62/63/573446263.db2.gz WTPKVIHRVKJFLT-VIFPVBQESA-N 0 0 193.202 0.924 10 0 ACAERN COC[C@](O)(c1cnn(C)n1)C1CC1 308587159 573446343 /nfs/dbraw/zinc/44/63/43/573446343.db2.gz SOORKGZNDKEUIV-SECBINFHSA-N 0 0 197.238 0.059 10 0 ACAERN COC1(CN[C@H]2CCOC2=O)CCC1 308586617 573446350 /nfs/dbraw/zinc/44/63/50/573446350.db2.gz IPMXWMFZWKPVIG-QMMMGPOBSA-N 0 0 199.250 0.461 10 0 ACAERN COCc1cc(F)nc(COC)n1 690045462 573446356 /nfs/dbraw/zinc/44/63/56/573446356.db2.gz AFYWKPZPTZNESL-UHFFFAOYSA-N 0 0 186.186 0.909 10 0 ACAERN [NH3+]C[C@H](Cc1ccc[nH]1)C(=O)[O-] 74334326 573446364 /nfs/dbraw/zinc/44/63/64/573446364.db2.gz CXPWRFVRDUAQHM-LURJTMIESA-N 0 0 168.196 0.217 10 0 ACAERN Cc1nn(C)c(NC[C@H](C)CO)c1N 83219360 573446400 /nfs/dbraw/zinc/44/64/00/573446400.db2.gz PUGPMZINSXNLNF-LURJTMIESA-N 0 0 198.270 0.351 10 0 ACAERN CCCC[C@H](O)[C@@](C)(O)CO 138153490 573446425 /nfs/dbraw/zinc/44/64/25/573446425.db2.gz QFEIGHQXAFXKAL-YUMQZZPRSA-N 0 0 162.229 0.281 10 0 ACAERN C[C@@H](CO)CNc1ccc(N)nc1 83219179 573446440 /nfs/dbraw/zinc/44/64/40/573446440.db2.gz HYCJTSDWTHFECO-SSDOTTSWSA-N 0 0 181.239 0.704 10 0 ACAERN O=C([O-])[C@@H](F)C1=CC[NH2+]CC1 258654999 573446453 /nfs/dbraw/zinc/44/64/53/573446453.db2.gz ZSDBWBUQORRTSB-LURJTMIESA-N 0 0 159.160 0.329 10 0 ACAERN C[C@@H](CO)CN1C(=O)CCCCC1=O 83220545 573446462 /nfs/dbraw/zinc/44/64/62/573446462.db2.gz MVTSVCGMUSCYHN-MRVPVSSYSA-N 0 0 199.250 0.544 10 0 ACAERN CCC[C@@](C)(CON)C(=O)OC 257816724 573446472 /nfs/dbraw/zinc/44/64/72/573446472.db2.gz DJJDPGRCZMWOFN-QMMMGPOBSA-N 0 0 175.228 0.856 10 0 ACAERN CCC[C@H]1CO[C@@H](C(=O)[O-])C[NH2+]1 257816188 573446487 /nfs/dbraw/zinc/44/64/87/573446487.db2.gz DBCODDCXIRSKNK-NKWVEPMBSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@H](CO)CNc1ncccc1N 83219166 573446504 /nfs/dbraw/zinc/44/65/04/573446504.db2.gz LZMMETTYTPTCFK-ZETCQYMHSA-N 0 0 181.239 0.704 10 0 ACAERN CCCCN1C(=O)N[C@H](OC)C1=O 238219118 573446508 /nfs/dbraw/zinc/44/65/08/573446508.db2.gz LOODBZMCHCGRQS-ZCFIWIBFSA-N 0 0 186.211 0.311 10 0 ACAERN O=C([O-])CC[C@@H]1C[NH2+]CC1(F)F 257816693 573446510 /nfs/dbraw/zinc/44/65/10/573446510.db2.gz DHVIBGOSJDVNRA-RXMQYKEDSA-N 0 0 179.166 0.706 10 0 ACAERN O=C([O-])[C@@H](COC1CCC1)[NH2+]C1CC1 50521554 573446530 /nfs/dbraw/zinc/44/65/30/573446530.db2.gz 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181.235 0.976 10 0 ACAERN Cn1nnnc1C1=C[C@H](O)CCC1 687946824 573457606 /nfs/dbraw/zinc/45/76/06/573457606.db2.gz GDLLKAIJJUEAHC-SSDOTTSWSA-N 0 0 180.211 0.138 10 0 ACAERN O=C1CCN(C2CCOCC2)C(=O)C1 86476045 573457651 /nfs/dbraw/zinc/45/76/51/573457651.db2.gz OBWIWCSIRMNIBS-UHFFFAOYSA-N 0 0 197.234 0.357 10 0 ACAERN Cn1ncc(Cn2cccc2)c1N 86483184 573457684 /nfs/dbraw/zinc/45/76/84/573457684.db2.gz AKYNSLUGFJFVCC-UHFFFAOYSA-N 0 0 176.223 0.852 10 0 ACAERN Nc1nnc(NC(=O)C2CCC2)s1 86476874 573457693 /nfs/dbraw/zinc/45/76/93/573457693.db2.gz VJBCRHVMLAFMOD-UHFFFAOYSA-N 0 0 198.251 0.859 10 0 ACAERN C[C@H](CO)n1nccc1N 142667256 573457698 /nfs/dbraw/zinc/45/76/98/573457698.db2.gz XPDZUWMXIJSPCL-RXMQYKEDSA-N 0 0 141.174 0.019 10 0 ACAERN CC(=O)N[C@@H]1CC[C@H](CCO)C1 215220463 573457707 /nfs/dbraw/zinc/45/77/07/573457707.db2.gz HNAFBNYAUGYLSH-RKDXNWHRSA-N 0 0 171.240 0.674 10 0 ACAERN CCC[C@@H](C)N1CC(=O)CC1=O 86475412 573457720 /nfs/dbraw/zinc/45/77/20/573457720.db2.gz RNIOPWRNDQPBRJ-SSDOTTSWSA-N 0 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/nfs/dbraw/zinc/45/78/54/573457854.db2.gz HSJDSKOBOZBLCU-ZCFIWIBFSA-N 0 0 193.193 0.746 10 0 ACAERN Cc1c[nH]c2c(=O)ccc(=O)c=2[nH]1 138009639 573457863 /nfs/dbraw/zinc/45/78/63/573457863.db2.gz HDEUDYCWYRLCEO-UHFFFAOYSA-N 0 0 176.175 0.096 10 0 ACAERN Cc1nc(N)nn1[C@H]1CCC[C@H]1O 86475338 573457875 /nfs/dbraw/zinc/45/78/75/573457875.db2.gz CMAPNCDFPKHSCM-NKWVEPMBSA-N 0 0 182.227 0.255 10 0 ACAERN C[C@](O)(CON)C1CCCC1 258497909 573457883 /nfs/dbraw/zinc/45/78/83/573457883.db2.gz KPLUOGFTECLZMU-QMMMGPOBSA-N 0 0 159.229 0.818 10 0 ACAERN COC(=O)c1cccc(C(N)=O)c1O 238401897 573457893 /nfs/dbraw/zinc/45/78/93/573457893.db2.gz AFZSGOLOPSALRO-UHFFFAOYSA-N 0 0 195.174 0.278 10 0 ACAERN C[C@@H]1OC(=O)C[C@@H]2CC(=O)C[C@@H]21 238402065 573457915 /nfs/dbraw/zinc/45/79/15/573457915.db2.gz GLTVNPVAMKARPD-VMHSAVOQSA-N 0 0 168.192 0.917 10 0 ACAERN C[C@H]1C[C@H]1N1CC(=O)CC1=O 86475728 573457931 /nfs/dbraw/zinc/45/79/31/573457931.db2.gz NMNGPQOAAHGSRA-CAHLUQPWSA-N 0 0 153.181 0.196 10 0 ACAERN 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/nfs/dbraw/zinc/46/98/90/573469890.db2.gz QXGYVRIXKDTMCX-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN CC/C=C(\C)C(=O)Nn1cnnc1N 308584702 573469899 /nfs/dbraw/zinc/46/98/99/573469899.db2.gz RGIGCVYHBIGMOY-GQCTYLIASA-N 0 0 195.226 0.287 10 0 ACAERN COC(=O)c1onc2cc[nH]c12 259464109 573469907 /nfs/dbraw/zinc/46/99/07/573469907.db2.gz AMYQIWGIQWMVRQ-UHFFFAOYSA-N 0 0 166.136 0.943 10 0 ACAERN COC(=O)/C=C\N1CCC[C@H]1CCO 308584076 573469942 /nfs/dbraw/zinc/46/99/42/573469942.db2.gz LEJQPAQUIXHZEQ-WYDVEAGSSA-N 0 0 199.250 0.520 10 0 ACAERN COC(=O)/C=C/N1CCC[C@H]1CCO 308584071 573469956 /nfs/dbraw/zinc/46/99/56/573469956.db2.gz LEJQPAQUIXHZEQ-IYNCYZAOSA-N 0 0 199.250 0.520 10 0 ACAERN COC(=O)C(Cl)=C(C)N 138442214 573470000 /nfs/dbraw/zinc/47/00/00/573470000.db2.gz LMFRXSNDOQJSIZ-ARJAWSKDSA-N 0 0 149.577 0.588 10 0 ACAERN C[C@@H](N)C(=O)OP1OCCO1 238408946 573470002 /nfs/dbraw/zinc/47/00/02/573470002.db2.gz BJANUYBGGWYPJS-SCSAIBSYSA-N 0 0 179.112 0.151 10 0 ACAERN CO[C@H](SCCO)C(C)=O 238409133 573470046 /nfs/dbraw/zinc/47/00/46/573470046.db2.gz SESCGKDQDRHMAZ-ZCFIWIBFSA-N 0 0 164.226 0.273 10 0 ACAERN CCN(CC)C(=O)[C@H](C)C(=O)NC 238230938 573470053 /nfs/dbraw/zinc/47/00/53/573470053.db2.gz DHXRUVVMZBDKQA-SSDOTTSWSA-N 0 0 186.255 0.237 10 0 ACAERN CCOC(=O)[C@H]1NCC(=O)[C@@H]1CC 259464186 573470054 /nfs/dbraw/zinc/47/00/54/573470054.db2.gz AOFDLURNGXXLSB-XPUUQOCRSA-N 0 0 185.223 0.117 10 0 ACAERN COCC[C@@H]1CNC(=O)O1 258663940 573470111 /nfs/dbraw/zinc/47/01/11/573470111.db2.gz XHKZIZSBDLPTRV-RXMQYKEDSA-N 0 0 145.158 0.131 10 0 ACAERN COC(=O)c1ccc2c(c1)C[C@@H](O)O2 238405586 573470125 /nfs/dbraw/zinc/47/01/25/573470125.db2.gz ZVGRVCFIKWFYQF-VIFPVBQESA-N 0 0 194.186 0.727 10 0 ACAERN COc1cnc(C[NH3+])cc1C 238405654 573470131 /nfs/dbraw/zinc/47/01/31/573470131.db2.gz KRASIDKMUYVBSX-UHFFFAOYSA-N 0 0 152.197 0.857 10 0 ACAERN C[C@@H]1CC(=O)CC[S@@]1=O 238409174 573470139 /nfs/dbraw/zinc/47/01/39/573470139.db2.gz JGXLZMOBELRIHL-ANLVUFKYSA-N 0 0 146.211 0.487 10 0 ACAERN 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0.745 10 0 ACAERN CN[C@@H](C[NH2+]C1CCCC1)C(=O)[O-] 258664946 573470276 /nfs/dbraw/zinc/47/02/76/573470276.db2.gz NVTMOCFRBARRMR-QMMMGPOBSA-N 0 0 186.255 0.191 10 0 ACAERN COCc1cnc(C(=O)OC)o1 259462839 573470306 /nfs/dbraw/zinc/47/03/06/573470306.db2.gz AIIYGFOPBCWMKQ-UHFFFAOYSA-N 0 0 171.152 0.608 10 0 ACAERN CONCc1cn(C)nc1C 75067566 573470328 /nfs/dbraw/zinc/47/03/28/573470328.db2.gz DIUNFAIXOBCPOA-UHFFFAOYSA-N 0 0 155.201 0.380 10 0 ACAERN COC(=O)[C@@H](N)c1cc(C)co1 259462633 573470366 /nfs/dbraw/zinc/47/03/66/573470366.db2.gz AFQNQRYVYHNPCW-ZETCQYMHSA-N 0 0 169.180 0.761 10 0 ACAERN CONCc1ccc2[nH]c(=O)oc2c1 75068109 573470386 /nfs/dbraw/zinc/47/03/86/573470386.db2.gz UXSATKRBPRXCGB-UHFFFAOYSA-N 0 0 194.190 0.772 10 0 ACAERN COC(=O)/C=C/N1CCC[C@@H]1CCO 308584068 573470389 /nfs/dbraw/zinc/47/03/89/573470389.db2.gz LEJQPAQUIXHZEQ-ILFKPUCNSA-N 0 0 199.250 0.520 10 0 ACAERN O=C([O-])[C@H](F)C[NH+]1CCC1 211825011 573470409 /nfs/dbraw/zinc/47/04/09/573470409.db2.gz 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/nfs/dbraw/zinc/47/05/65/573470565.db2.gz AOKJSODCVGMHIM-IONNQARKSA-N 0 0 199.250 0.601 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](C)S1=O 238409440 573470665 /nfs/dbraw/zinc/47/06/65/573470665.db2.gz ZSQGRMNBYGHXMG-PHDIDXHHSA-N 0 0 160.238 0.875 10 0 ACAERN CC[C@@H]1COC[C@]1(O)c1nncn1C 687954164 573470681 /nfs/dbraw/zinc/47/06/81/573470681.db2.gz OWXNMIRDBGKNAI-VXNVDRBHSA-N 0 0 197.238 0.059 10 0 ACAERN CC[C@@H](CNc1cnc(N)cn1)OC 308584258 573470699 /nfs/dbraw/zinc/47/06/99/573470699.db2.gz QXQOPAOKICPXSX-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN COc1cc(CO)ccc1NN 238408827 573470701 /nfs/dbraw/zinc/47/07/01/573470701.db2.gz MJKUDPNZCHJTIG-UHFFFAOYSA-N 0 0 168.196 0.473 10 0 ACAERN C[C@@H](N)C(=O)O[C@H]1C=CCCC1 238408999 573470707 /nfs/dbraw/zinc/47/07/07/573470707.db2.gz RLWIAZRDNICBNW-SFYZADRCSA-N 0 0 169.224 0.986 10 0 ACAERN CONCc1nn2c(C)nnc2s1 75068353 573470725 /nfs/dbraw/zinc/47/07/25/573470725.db2.gz BUSBUIFKCLIXBP-UHFFFAOYSA-N 0 0 199.239 0.145 10 0 ACAERN CN(C)c1cc(NC#N)ncn1 258665076 573470748 /nfs/dbraw/zinc/47/07/48/573470748.db2.gz NXWLBJJEXYJOTB-UHFFFAOYSA-N 0 0 163.184 0.436 10 0 ACAERN COC(=O)C[C@@H]1Cc2[nH]nc(C)c2C1 259465636 573470758 /nfs/dbraw/zinc/47/07/58/573470758.db2.gz ARZXLEMBAAMHJF-ZETCQYMHSA-N 0 0 194.234 0.996 10 0 ACAERN CCCOCC[C@@H](O)c1cn(C)nn1 308584595 573470766 /nfs/dbraw/zinc/47/07/66/573470766.db2.gz RCMANUAIKPDWOC-SECBINFHSA-N 0 0 199.254 0.665 10 0 ACAERN COC[C@@H](O)c1ccncc1 86519173 573470775 /nfs/dbraw/zinc/47/07/75/573470775.db2.gz ILGNOSDRPXUOAQ-MRVPVSSYSA-N 0 0 153.181 0.761 10 0 ACAERN C[C@@H]1OC2=C(C(=O)NCCCN2)[C@H]1C 238408664 573470829 /nfs/dbraw/zinc/47/08/29/573470829.db2.gz VWRJBHCONVKFKI-BQBZGAKWSA-N 0 0 196.250 0.362 10 0 ACAERN COC(=O)[C@H](N)c1ncoc1C 259465615 573470850 /nfs/dbraw/zinc/47/08/50/573470850.db2.gz ARPBDGWNXZTELN-RXMQYKEDSA-N 0 0 170.168 0.156 10 0 ACAERN C[C@H](N)c1nnc(-c2cn(C)cn2)o1 83341915 573470865 /nfs/dbraw/zinc/47/08/65/573470865.db2.gz USMUSBXHNCJIOP-YFKPBYRVSA-N 0 0 193.210 0.490 10 0 ACAERN 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/nfs/dbraw/zinc/47/48/48/573474848.db2.gz ASQMORYWZBSDSL-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN CCO[C@@H](C)C(=O)COC 86521679 573474865 /nfs/dbraw/zinc/47/48/65/573474865.db2.gz KHQJRADRNUOROQ-LURJTMIESA-N 0 0 146.186 0.627 10 0 ACAERN CCOCC(=O)[C@@H]1CCCO1 86521847 573474871 /nfs/dbraw/zinc/47/48/71/573474871.db2.gz ZYAJEVVMIFSQGQ-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN [NH3+]C[C@H](O)c1c(F)ccc2c1CCO2 258045144 573474898 /nfs/dbraw/zinc/47/48/98/573474898.db2.gz KBPODOSELZMMSJ-QMMMGPOBSA-N 0 0 197.209 0.753 10 0 ACAERN CCOC[C@H](O)[C@H]1CCCO1 86523135 573474901 /nfs/dbraw/zinc/47/49/01/573474901.db2.gz RBZSUABHVLKWMS-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN CC1(C)C[C@H]1c1nnc([C@H](N)CO)o1 83342708 573474911 /nfs/dbraw/zinc/47/49/11/573474911.db2.gz YJXIIWKWSZNQNZ-NTSWFWBYSA-N 0 0 197.238 0.575 10 0 ACAERN C[N@@H+]1CCC[C@@H]1[C@H](F)CC(=O)[O-] 107282089 573474917 /nfs/dbraw/zinc/47/49/17/573474917.db2.gz IOONJMICVDJHII-RNFRBKRXSA-N 0 0 175.203 0.893 10 0 ACAERN 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ACAERN COCC(=O)c1ccncn1 86521640 573474975 /nfs/dbraw/zinc/47/49/75/573474975.db2.gz NXXDNJCVWJALCZ-UHFFFAOYSA-N 0 0 152.153 0.306 10 0 ACAERN CNc1cc(NCC(C)=O)ncn1 258667239 573474989 /nfs/dbraw/zinc/47/49/89/573474989.db2.gz OEEPPRRHIIVSLJ-UHFFFAOYSA-N 0 0 180.211 0.519 10 0 ACAERN C[C@@H]1CCC[C@@H]1OC(=O)NC(N)=O 238412238 573475018 /nfs/dbraw/zinc/47/50/18/573475018.db2.gz BPCJIKDOMBNFDI-RITPCOANSA-N 0 0 186.211 0.980 10 0 ACAERN C[C@H]1Nc2cc(CO)ccc2NC1=O 258402001 573475021 /nfs/dbraw/zinc/47/50/21/573475021.db2.gz CFOXXNCHOOXGGO-ZCFIWIBFSA-N 0 0 192.218 0.931 10 0 ACAERN CCOC[C@H](O)CCOC 86522568 573475039 /nfs/dbraw/zinc/47/50/39/573475039.db2.gz UOMPSBRRAJSSAR-SSDOTTSWSA-N 0 0 148.202 0.420 10 0 ACAERN C[C@H]1C(=O)Nc2ccccc2N1C=O 238412242 573475040 /nfs/dbraw/zinc/47/50/40/573475040.db2.gz KRVANSQNBKPRLH-ZETCQYMHSA-N 0 0 190.202 0.990 10 0 ACAERN COC[C@@]1(O)CCOC(C)(C)C1 86520152 573475044 /nfs/dbraw/zinc/47/50/44/573475044.db2.gz XQDCWFBJKIFSLE-SECBINFHSA-N 0 0 174.240 0.953 10 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/nfs/dbraw/zinc/47/52/28/573475228.db2.gz DTDJNBSHYUNGFN-PHDIDXHHSA-N 0 0 134.150 0.353 10 0 ACAERN COc1cc([C@H]([NH3+])C(=O)[O-])ccn1 75086002 573475233 /nfs/dbraw/zinc/47/52/33/573475233.db2.gz VRTVCNVVXONLMC-ZETCQYMHSA-N 0 0 182.179 0.175 10 0 ACAERN CC(C)(C[NH3+])c1cc(=O)[n-]o1 107283065 573475251 /nfs/dbraw/zinc/47/52/51/573475251.db2.gz ZAOUEFSDNMKCOV-UHFFFAOYSA-N 0 0 156.185 0.204 10 0 ACAERN O[C@H](C1=CCCO1)c1cnsn1 642816460 573475264 /nfs/dbraw/zinc/47/52/64/573475264.db2.gz UMGZSWQRXRCYSQ-ZETCQYMHSA-N 0 0 184.220 0.372 10 0 ACAERN CCOC[C@@H](O)[C@H]1CCCO1 86523136 573475269 /nfs/dbraw/zinc/47/52/69/573475269.db2.gz RBZSUABHVLKWMS-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN COc1cccnc1[C@@H]1COCCN1 75086911 573475273 /nfs/dbraw/zinc/47/52/73/573475273.db2.gz HKPSOXBBHLZVAV-QMMMGPOBSA-N 0 0 194.234 0.751 10 0 ACAERN COCC(=O)CSC 86521513 573475292 /nfs/dbraw/zinc/47/52/92/573475292.db2.gz PBFQJFZOMVXMQT-UHFFFAOYSA-N 0 0 134.200 0.565 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Cc1cn(C)nn1 235604675 573475293 /nfs/dbraw/zinc/47/52/93/573475293.db2.gz FSJFIKDKHAYWCB-XPUUQOCRSA-N 0 0 179.223 0.583 10 0 ACAERN CCO[C@H](C)C(=O)COC 86521681 573475306 /nfs/dbraw/zinc/47/53/06/573475306.db2.gz KHQJRADRNUOROQ-ZCFIWIBFSA-N 0 0 146.186 0.627 10 0 ACAERN CCCC(N)=CC(N)=O 142182827 573475307 /nfs/dbraw/zinc/47/53/07/573475307.db2.gz MYJKIGLHTGUIGK-SNAWJCMRSA-N 0 0 128.175 0.114 10 0 ACAERN COC(=O)[C@@](C)(O)c1ccc(C)[nH]1 259467034 573475313 /nfs/dbraw/zinc/47/53/13/573475313.db2.gz AXUVHCJJMVWHCI-VIFPVBQESA-N 0 0 183.207 0.704 10 0 ACAERN NC(=O)[C@@H]1CNc2ccc(O)cc2C1 257818236 573475320 /nfs/dbraw/zinc/47/53/20/573475320.db2.gz DZWVXSDLGBKIRB-ZETCQYMHSA-N 0 0 192.218 0.462 10 0 ACAERN CC1(C[C@H](NN)c2nc[nH]n2)CCC1 308594044 573475322 /nfs/dbraw/zinc/47/53/22/573475322.db2.gz XJKKERLHKGKWFP-ZETCQYMHSA-N 0 0 195.270 0.889 10 0 ACAERN CN(CC(N)=O)c1ccc(C=O)o1 50544142 573475333 /nfs/dbraw/zinc/47/53/33/573475333.db2.gz BBOLVRXTCRQQLZ-UHFFFAOYSA-N 0 0 182.179 0.014 10 0 ACAERN 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/nfs/dbraw/zinc/47/55/85/573475585.db2.gz QTDUFYAOKOLFEU-WDSKDSINSA-N 0 0 128.171 0.858 10 0 ACAERN CCSCC(=O)COC 86521751 573475595 /nfs/dbraw/zinc/47/55/95/573475595.db2.gz DPVZJAAELKCVCQ-UHFFFAOYSA-N 0 0 148.227 0.955 10 0 ACAERN O=c1cc(C[C@H]2CCC[NH2+]C2)o[n-]1 107282981 573475614 /nfs/dbraw/zinc/47/56/14/573475614.db2.gz VVIFDVKIGDLPOY-SSDOTTSWSA-N 0 0 182.223 0.510 10 0 ACAERN CCOCC(=O)CCOC 86521428 573475615 /nfs/dbraw/zinc/47/56/15/573475615.db2.gz LXSYEXNMLSQTFJ-UHFFFAOYSA-N 0 0 146.186 0.629 10 0 ACAERN CCOC[C@H](O)[C@@H]1CCCO1 86523130 573475629 /nfs/dbraw/zinc/47/56/29/573475629.db2.gz RBZSUABHVLKWMS-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN COc1c(CNO)c(C)nn1C 75085543 573475637 /nfs/dbraw/zinc/47/56/37/573475637.db2.gz CJILFIXWJCGLFG-UHFFFAOYSA-N 0 0 171.200 0.216 10 0 ACAERN COC[C@@H](O)[C@H]1CCCOC1 86519795 573475692 /nfs/dbraw/zinc/47/56/92/573475692.db2.gz UBSGKSODCGIFLG-JGVFFNPUSA-N 0 0 160.213 0.420 10 0 ACAERN COc1cc([C@@H]([NH3+])C(=O)[O-])ccn1 75086004 573475695 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573475789 /nfs/dbraw/zinc/47/57/89/573475789.db2.gz BQUQVLWSERADJS-SFYZADRCSA-N 0 0 160.213 0.563 10 0 ACAERN CC(=O)Cc1[nH][nH]c(=O)c1C 107284343 573475804 /nfs/dbraw/zinc/47/58/04/573475804.db2.gz FEJMVLGSJUGVKL-UHFFFAOYSA-N 0 0 154.169 0.555 10 0 ACAERN CCO[C@@H](C)[C@@H](O)COC 86522943 573475806 /nfs/dbraw/zinc/47/58/06/573475806.db2.gz XDFXYCUJTJVJBA-BQBZGAKWSA-N 0 0 148.202 0.419 10 0 ACAERN Cc1c([C@@H](C)C[NH3+])[n-]n(C)c1=O 107284727 573475831 /nfs/dbraw/zinc/47/58/31/573475831.db2.gz VFSANZBIMOWZLO-YFKPBYRVSA-N 0 0 169.228 0.496 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]2CC(=O)C[C@@H]2O1 211834110 573475880 /nfs/dbraw/zinc/47/58/80/573475880.db2.gz ABUJFOASVPEALN-YEPSODPASA-N 0 0 198.218 0.686 10 0 ACAERN CCCOC[C@H](O)COCC 86522640 573475881 /nfs/dbraw/zinc/47/58/81/573475881.db2.gz XMUSPWVQGZMGJF-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN CC1=CNC(=O)[C@]12C[C@H](C)CC(=O)N2 238412612 573475884 /nfs/dbraw/zinc/47/58/84/573475884.db2.gz OPTQLCCWWKBGLV-LDWIPMOCSA-N 0 0 194.234 0.305 10 0 ACAERN CC1(C)C[N@@H+](/C=C\C(=O)[O-])CC[C@H]1O 308594481 573475892 /nfs/dbraw/zinc/47/58/92/573475892.db2.gz QXQNNDQXBXDBFN-RZAAKKIOSA-N 0 0 199.250 0.678 10 0 ACAERN C/C=C\C(=O)NCCCn1ccnn1 308392491 573475893 /nfs/dbraw/zinc/47/58/93/573475893.db2.gz OZJOVKKZPRHHGD-RQOWECAXSA-N 0 0 194.238 0.361 10 0 ACAERN [NH3+]C[C@@H](O)c1c(F)ccc2c1CCO2 258045143 573475080 /nfs/dbraw/zinc/47/50/80/573475080.db2.gz KBPODOSELZMMSJ-MRVPVSSYSA-N 0 0 197.209 0.753 10 0 ACAERN C[C@@H]1CO[C@H](O)C1(F)F 238412440 573475086 /nfs/dbraw/zinc/47/50/86/573475086.db2.gz WUAWYWSKRUEVJZ-DMTCNVIQSA-N 0 0 138.113 0.606 10 0 ACAERN CC(=O)Cc1cc(N)ncn1 107286343 573479948 /nfs/dbraw/zinc/47/99/48/573479948.db2.gz WBVBGOXHQDACTP-UHFFFAOYSA-N 0 0 151.169 0.190 10 0 ACAERN C[C@@H]1CC(=O)O[C@@H]1[C@@H](N)C(F)(F)F 238413272 573479195 /nfs/dbraw/zinc/47/91/95/573479195.db2.gz BFIFQKMOYAAQMD-PQLUHFTBSA-N 0 0 197.156 0.828 10 0 ACAERN CC(=O)[C@H](C)c1[nH]oc(=O)c1C 107285813 573479202 /nfs/dbraw/zinc/47/92/02/573479202.db2.gz 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/nfs/dbraw/zinc/47/96/71/573479671.db2.gz FZIDAKKDMMFQKO-UHFFFAOYSA-N 0 0 152.153 0.693 10 0 ACAERN C[C@H]([NH3+])Cc1nc(C(=O)[O-])co1 78455902 573479689 /nfs/dbraw/zinc/47/96/89/573479689.db2.gz FBABNLHSXZSKTL-BYPYZUCNSA-N 0 0 170.168 0.263 10 0 ACAERN O=C1NCC[C@]12CCC(F)(F)CN2 257818343 573479706 /nfs/dbraw/zinc/47/97/06/573479706.db2.gz FDNDQRPOUXNWKL-SSDOTTSWSA-N 0 0 190.193 0.264 10 0 ACAERN CC(=O)CCc1cc(N)ncn1 107286369 573479707 /nfs/dbraw/zinc/47/97/07/573479707.db2.gz PYBGZZLZYREWCQ-UHFFFAOYSA-N 0 0 165.196 0.580 10 0 ACAERN Nc1cc(C=O)nc(C2CC2)n1 107287344 573479733 /nfs/dbraw/zinc/47/97/33/573479733.db2.gz ICWGRAWNPGPXFG-UHFFFAOYSA-N 0 0 163.180 0.749 10 0 ACAERN CC(=O)[C@H](C)c1cc(N)ncn1 107286348 573479751 /nfs/dbraw/zinc/47/97/51/573479751.db2.gz UNQQVKPZVGQLKF-YFKPBYRVSA-N 0 0 165.196 0.751 10 0 ACAERN CO[C@]1(C)CC(=O)O[C@H](C)[C@@H]1O 238413394 573479757 /nfs/dbraw/zinc/47/97/57/573479757.db2.gz RRPXHXXCMGKJJR-MHSYXAOVSA-N 0 0 174.196 0.088 10 0 ACAERN CC(=O)Cc1[nH]oc(=O)c1C 107285810 573479761 /nfs/dbraw/zinc/47/97/61/573479761.db2.gz VTDSLACSLVFPHC-UHFFFAOYSA-N 0 0 155.153 0.408 10 0 ACAERN C[C@H](O)C[C@@H]1CCC[N@@H+]1/C=C\C(=O)[O-] 308596951 573479775 /nfs/dbraw/zinc/47/97/75/573479775.db2.gz SGOWGJYABKNLAA-LOJJWDKESA-N 0 0 199.250 0.820 10 0 ACAERN COc1cc([C@@H](C)O)oc(=O)c1 238413852 573479784 /nfs/dbraw/zinc/47/97/84/573479784.db2.gz ZNHXQNPNLZSOHO-RXMQYKEDSA-N 0 0 170.164 0.702 10 0 ACAERN CCOC(=O)[C@@H](N)c1cc(C)no1 259466927 573479795 /nfs/dbraw/zinc/47/97/95/573479795.db2.gz AVTRVELJWOAUKF-ZETCQYMHSA-N 0 0 184.195 0.546 10 0 ACAERN CO[C@]1(C)C[C@@H]1CO 238414306 573479806 /nfs/dbraw/zinc/47/98/06/573479806.db2.gz LECAYAMZWIGZFQ-PHDIDXHHSA-N 0 0 116.160 0.404 10 0 ACAERN Cc1cc(CCO)[nH]c(=O)n1 107289867 573479837 /nfs/dbraw/zinc/47/98/37/573479837.db2.gz UPCXAMNKCVBRQW-UHFFFAOYSA-N 0 0 154.169 0.025 10 0 ACAERN NOC[C@@H](F)[C@@H]1CCOC1 259469130 573479861 /nfs/dbraw/zinc/47/98/61/573479861.db2.gz WPSWDBZAGNJPNS-PHDIDXHHSA-N 0 0 149.165 0.251 10 0 ACAERN CN[C@]1(C(=O)OC)CCC[C@@H]1C 83393648 573479890 /nfs/dbraw/zinc/47/98/90/573479890.db2.gz QYJFATQBYDYYIL-IONNQARKSA-N 0 0 171.240 0.938 10 0 ACAERN CP(C)(=O)[C@@H](CO)CCO 238413540 573479898 /nfs/dbraw/zinc/47/98/98/573479898.db2.gz HPTBRZWDTUGYRY-ZCFIWIBFSA-N 0 0 166.157 0.352 10 0 ACAERN CC(=O)[C@@H](C)c1[nH]oc(=O)c1C 107285815 573479917 /nfs/dbraw/zinc/47/99/17/573479917.db2.gz GNSIWTHCXYEAFX-SCSAIBSYSA-N 0 0 169.180 0.969 10 0 ACAERN COC(=O)C(=O)c1scnc1C 259468176 573479935 /nfs/dbraw/zinc/47/99/35/573479935.db2.gz AZROEQISPAWZBW-UHFFFAOYSA-N 0 0 185.204 0.807 10 0 ACAERN COC(=O)CCc1nsnc1C 259469886 573485237 /nfs/dbraw/zinc/48/52/37/573485237.db2.gz BIFCDUDSDHIBSL-UHFFFAOYSA-N 0 0 186.236 0.952 10 0 ACAERN C[C@@H](O)C(=O)OCCCc1ncc[nH]1 308599835 573485949 /nfs/dbraw/zinc/48/59/49/573485949.db2.gz UHQDYYCAQWMOGA-SSDOTTSWSA-N 0 0 198.222 0.266 10 0 ACAERN CCOC(=O)[C@](C)(O)c1ocnc1C 259468336 573485261 /nfs/dbraw/zinc/48/52/61/573485261.db2.gz BBKOZKXZKRNNHV-SECBINFHSA-N 0 0 199.206 0.754 10 0 ACAERN CCOC(=O)[C@@H]1Cc2ncc(C)n2C1 259471167 573485270 /nfs/dbraw/zinc/48/52/70/573485270.db2.gz BOTZYVLRSLUFSF-MRVPVSSYSA-N 0 0 194.234 0.927 10 0 ACAERN C[C@@H](F)[C@]([NH3+])(C(=O)[O-])C1CCC1 257819095 573485277 /nfs/dbraw/zinc/48/52/77/573485277.db2.gz FGKXVVIGQQZAGD-SVGQVSJJSA-N 0 0 175.203 0.927 10 0 ACAERN COC(=O)Cc1ccn2cnnc2c1 259469787 573485304 /nfs/dbraw/zinc/48/53/04/573485304.db2.gz BENHTQQAHNYBNI-UHFFFAOYSA-N 0 0 191.190 0.445 10 0 ACAERN Cc1ccncc1[C@H](O)[C@H](C)O 235605144 573485358 /nfs/dbraw/zinc/48/53/58/573485358.db2.gz ULJLLHMLXQNZRN-IONNQARKSA-N 0 0 167.208 0.804 10 0 ACAERN O=c1nc(-c2cncnc2)c(F)c[nH]1 236279402 573485382 /nfs/dbraw/zinc/48/53/82/573485382.db2.gz QGHHDMZKDNLTQS-UHFFFAOYSA-N 0 0 192.153 0.366 10 0 ACAERN Cc1cc([C@H]([NH3+])[C@@H](C)O)cc(O)c1N 238415231 573485410 /nfs/dbraw/zinc/48/54/10/573485410.db2.gz OPXNQQUYCNMCFK-LHLIQPBNSA-N 0 0 196.250 0.663 10 0 ACAERN Cc1c(Cn2nccc2N)cnn1C 86552191 573485429 /nfs/dbraw/zinc/48/54/29/573485429.db2.gz HKNFTGINLNLSNM-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN C[C@@H](F)[C@@]([NH3+])(C(=O)[O-])C1CCC1 257819099 573485463 /nfs/dbraw/zinc/48/54/63/573485463.db2.gz FGKXVVIGQQZAGD-XRGYYRRGSA-N 0 0 175.203 0.927 10 0 ACAERN C[C@@H]1CCC[C@@](O)(C(=O)CO)C1 238415132 573485510 /nfs/dbraw/zinc/48/55/10/573485510.db2.gz FPBCMVVEVPYWIR-APPZFPTMSA-N 0 0 172.224 0.489 10 0 ACAERN CC(C)CCNC(=O)C=O 258675526 573485513 /nfs/dbraw/zinc/48/55/13/573485513.db2.gz HWFHIVRBOAPOHR-UHFFFAOYSA-N 0 0 143.186 0.348 10 0 ACAERN CN1CC[C@@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])C1 83403933 573485516 /nfs/dbraw/zinc/48/55/16/573485516.db2.gz GOGULFKBVQIXKY-RKDXNWHRSA-N 0 0 198.266 0.240 10 0 ACAERN COC(=O)N1CC[C@@H]2[C@@H](O)CCC[C@@H]21 238415109 573485548 /nfs/dbraw/zinc/48/55/48/573485548.db2.gz SJQCWQGVHABMOV-CIUDSAMLSA-N 0 0 199.250 0.988 10 0 ACAERN COC(=O)c1cn2c(N)cccc2n1 238415497 573485555 /nfs/dbraw/zinc/48/55/55/573485555.db2.gz YKRDFJAIKSRDAZ-UHFFFAOYSA-N 0 0 191.190 0.703 10 0 ACAERN NCc1nnc(NC2CCOCC2)o1 236277601 573485607 /nfs/dbraw/zinc/48/56/07/573485607.db2.gz SEKZNBRCMOHYSC-UHFFFAOYSA-N 0 0 198.226 0.119 10 0 ACAERN CCOC(=O)c1noc2c1OCCN2 259469750 573485611 /nfs/dbraw/zinc/48/56/11/573485611.db2.gz BDEKFUFGWCNJRH-UHFFFAOYSA-N 0 0 198.178 0.656 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1cnn(C)c1C 86552344 573485644 /nfs/dbraw/zinc/48/56/44/573485644.db2.gz HANQPXIJCWPAFI-SSDOTTSWSA-N 0 0 183.211 0.074 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)N(C)C)C[C@@H]1O 238415766 573485652 /nfs/dbraw/zinc/48/56/52/573485652.db2.gz PNRQQUOWYUDRKW-PRJMDXOYSA-N 0 0 171.240 0.482 10 0 ACAERN C[C@H]1CCC[C@]1([NH3+])c1nnn[n-]1 83396434 573485675 /nfs/dbraw/zinc/48/56/75/573485675.db2.gz ZVOJTBMILRHYII-CAHLUQPWSA-N 0 0 167.216 0.174 10 0 ACAERN O=C1OCCN1CC[C@H]1CCC[C@H]1O 86547641 573485676 /nfs/dbraw/zinc/48/56/76/573485676.db2.gz SJXRTPZBTNWZGM-RKDXNWHRSA-N 0 0 199.250 0.990 10 0 ACAERN C[C@@H]([NH3+])c1c(N)cccc1C(=O)[O-] 238415649 573485717 /nfs/dbraw/zinc/48/57/17/573485717.db2.gz FCMQAKBAPRGZCR-RXMQYKEDSA-N 0 0 180.207 0.987 10 0 ACAERN Cc1c([C@@H](N)c2ncon2)cnn1C 86552527 573485742 /nfs/dbraw/zinc/48/57/42/573485742.db2.gz NYKNEZJHLWOWSS-SSDOTTSWSA-N 0 0 193.210 0.160 10 0 ACAERN C[C@H]1C(=O)C[C@@H](C)N1C 238415838 573485762 /nfs/dbraw/zinc/48/57/62/573485762.db2.gz LQVMDZVXCQKFIX-RITPCOANSA-N 0 0 127.187 0.668 10 0 ACAERN OC[C@@H](O)CCOc1ccccc1 143252601 573485792 /nfs/dbraw/zinc/48/57/92/573485792.db2.gz GCWJXBNDEMMNAC-VIFPVBQESA-N 0 0 182.219 0.809 10 0 ACAERN O[C@H]1CCC[C@H]1CCn1cncn1 86547629 573485802 /nfs/dbraw/zinc/48/58/02/573485802.db2.gz RHDPXMLOXKNZTP-IUCAKERBSA-N 0 0 181.239 0.829 10 0 ACAERN COC[C@@H](NC#N)C(C)C 83400159 573485821 /nfs/dbraw/zinc/48/58/21/573485821.db2.gz YASJZVUIKPWDLW-SSDOTTSWSA-N 0 0 142.202 0.728 10 0 ACAERN C[NH2+]Cc1nnnn1CCC(C)(C)C 130146135 573485880 /nfs/dbraw/zinc/48/58/80/573485880.db2.gz NULJIYMLCQLLAQ-UHFFFAOYSA-N 0 0 197.286 0.829 10 0 ACAERN O=C([O-])[C@@H]([NH2+][C@H]1CCCOC1)C1CC1 83408142 573485887 /nfs/dbraw/zinc/48/58/87/573485887.db2.gz IJVXXPIJVWGBLN-IUCAKERBSA-N 0 0 199.250 0.618 10 0 ACAERN CC[C@]1(C)CCC(=O)NC1=O 3638745 573485906 /nfs/dbraw/zinc/48/59/06/573485906.db2.gz NTVHPNIYLWFSOL-MRVPVSSYSA-N 0 0 155.197 0.839 10 0 ACAERN CSC1=N[C@@H]2OCC[C@H]2C(=O)N1 238416058 573486648 /nfs/dbraw/zinc/48/66/48/573486648.db2.gz MKEVKQXSVGCIQZ-UJURSFKZSA-N 0 0 186.236 0.198 10 0 ACAERN NCc1nnc(NCc2ccco2)o1 236279840 573485989 /nfs/dbraw/zinc/48/59/89/573485989.db2.gz IVKBOGRUUMFBQV-UHFFFAOYSA-N 0 0 194.194 0.733 10 0 ACAERN CS[C@@H]1COCCN1 259106407 573485993 /nfs/dbraw/zinc/48/59/93/573485993.db2.gz AGRRGOBQVHVCKH-RXMQYKEDSA-N 0 0 133.216 0.295 10 0 ACAERN O=C(CCO)Nc1cc[nH]c1 258677531 573486028 /nfs/dbraw/zinc/48/60/28/573486028.db2.gz AOEVGPVFWGYVJK-UHFFFAOYSA-N 0 0 154.169 0.336 10 0 ACAERN CCOC(=O)C(C)(C)c1[nH]nnc1C 259468360 573486052 /nfs/dbraw/zinc/48/60/52/573486052.db2.gz BBVSMVZFJGPDEC-UHFFFAOYSA-N 0 0 197.238 0.954 10 0 ACAERN O=C1OC[C@@H](CO)CN1C1CC1 259468590 573486084 /nfs/dbraw/zinc/48/60/84/573486084.db2.gz XVAVMJVEVVDFJI-ZCFIWIBFSA-N 0 0 171.196 0.210 10 0 ACAERN Cc1c([C@H](N)c2ncon2)cnn1C 86552526 573486096 /nfs/dbraw/zinc/48/60/96/573486096.db2.gz NYKNEZJHLWOWSS-ZETCQYMHSA-N 0 0 193.210 0.160 10 0 ACAERN O[C@@H]1CCC[C@@H]1CCn1cncn1 86547632 573486164 /nfs/dbraw/zinc/48/61/64/573486164.db2.gz RHDPXMLOXKNZTP-RKDXNWHRSA-N 0 0 181.239 0.829 10 0 ACAERN COC(=O)c1cc(-c2c[nH]cn2)[nH]n1 259471183 573486216 /nfs/dbraw/zinc/48/62/16/573486216.db2.gz BOVJAKRTJDPMOC-UHFFFAOYSA-N 0 0 192.178 0.586 10 0 ACAERN CN1CC[C@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])C1 83403932 573486284 /nfs/dbraw/zinc/48/62/84/573486284.db2.gz GOGULFKBVQIXKY-DTWKUNHWSA-N 0 0 198.266 0.240 10 0 ACAERN CC1(c2nc(C=O)n[nH]2)CC1 259106667 573486300 /nfs/dbraw/zinc/48/63/00/573486300.db2.gz DZOFHMZDUGQKKU-UHFFFAOYSA-N 0 0 151.169 0.669 10 0 ACAERN CC1(C(=O)NCCc2c[nH]cn2)CC1 308599675 573486301 /nfs/dbraw/zinc/48/63/01/573486301.db2.gz NVZDMULLJOMPMI-UHFFFAOYSA-N 0 0 193.250 0.869 10 0 ACAERN COC(=O)c1c(OC)noc1C 259469853 573486340 /nfs/dbraw/zinc/48/63/40/573486340.db2.gz BGZXQNUJOMUUOJ-UHFFFAOYSA-N 0 0 171.152 0.778 10 0 ACAERN [NH3+][C@H]1CCOC[C@H]1CCC(=O)[O-] 257820112 573486354 /nfs/dbraw/zinc/48/63/54/573486354.db2.gz FLKRARRXKAFEMZ-RQJHMYQMSA-N 0 0 173.212 0.215 10 0 ACAERN C[C@@H](OC(C)(C)C[NH3+])C(=O)[O-] 83400945 573486371 /nfs/dbraw/zinc/48/63/71/573486371.db2.gz ZROACNFJZDVFDK-RXMQYKEDSA-N 0 0 161.201 0.213 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CNc2ccccc21 107293885 573486442 /nfs/dbraw/zinc/48/64/42/573486442.db2.gz ZWDRDZRNSQFKSJ-IONNQARKSA-N 0 0 192.218 0.608 10 0 ACAERN Cn1cc(C[C@@H]2CSCC2=O)cn1 75123156 573486494 /nfs/dbraw/zinc/48/64/94/573486494.db2.gz YOWWYZCZRVIBDO-MRVPVSSYSA-N 0 0 196.275 0.895 10 0 ACAERN Cc1ccn(Cc2ccn(C)n2)n1 124472819 573486499 /nfs/dbraw/zinc/48/64/99/573486499.db2.gz SGQHAYNPLYLQCP-UHFFFAOYSA-N 0 0 176.223 0.973 10 0 ACAERN CS(=O)(=O)[C@@H]1CCC[C@@]12CO2 83397064 573486501 /nfs/dbraw/zinc/48/65/01/573486501.db2.gz AKIZFJAKUVZCHQ-RNFRBKRXSA-N 0 0 176.237 0.353 10 0 ACAERN CSC(=S)N(C)CC(N)=O 238406516 573486536 /nfs/dbraw/zinc/48/65/36/573486536.db2.gz ZVPNKRHOSUBADV-UHFFFAOYSA-N 0 0 178.282 0.051 10 0 ACAERN O=C1CCc2oncc21 107296806 573486555 /nfs/dbraw/zinc/48/65/55/573486555.db2.gz QPMLLBVSJWURSP-UHFFFAOYSA-N 0 0 123.111 0.804 10 0 ACAERN COC[C@@H](C)CN1C(=O)CN[C@@H]1C 145410989 573486605 /nfs/dbraw/zinc/48/66/05/573486605.db2.gz RIQVAKKKGNORPG-YUMQZZPRSA-N 0 0 186.255 0.047 10 0 ACAERN COC(=O)CCc1ncncc1C 259469874 573486622 /nfs/dbraw/zinc/48/66/22/573486622.db2.gz BHUYZMRWVKCFGN-UHFFFAOYSA-N 0 0 180.207 0.891 10 0 ACAERN [NH3+][C@@H]1[C@H](C(=O)[O-])[C@@H]1c1ccccc1 257820128 573486624 /nfs/dbraw/zinc/48/66/24/573486624.db2.gz FLSJPFHUYYYJLG-YIZRAAEISA-N 0 0 177.203 0.812 10 0 ACAERN CC(C)(C)c1nccc(C(=O)CN)n1 74247882 573486625 /nfs/dbraw/zinc/48/66/25/573486625.db2.gz WPKAWUYOBLVDAF-UHFFFAOYSA-N 0 0 193.250 0.916 10 0 ACAERN CN1C(=O)O[C@@H](C2CCCC2)[C@H]1CO 258039972 573490726 /nfs/dbraw/zinc/49/07/26/573490726.db2.gz GNOSQXGCOIQLCD-BDAKNGLRSA-N 0 0 199.250 0.988 10 0 ACAERN CCCCc1nnc(CO)[nH]1 86560460 573490729 /nfs/dbraw/zinc/49/07/29/573490729.db2.gz LDWBANZPRLXATM-UHFFFAOYSA-N 0 0 155.201 0.640 10 0 ACAERN C[C@@H]1C[C@H]1c1nnc(CO)[nH]1 86560116 573490766 /nfs/dbraw/zinc/49/07/66/573490766.db2.gz SITWRYUHHDUPKJ-RFZPGFLSSA-N 0 0 153.185 0.420 10 0 ACAERN CSCc1nc(CO)n[nH]1 86560206 573490785 /nfs/dbraw/zinc/49/07/85/573490785.db2.gz XSPDNHCRIDWCMN-UHFFFAOYSA-N 0 0 159.214 0.160 10 0 ACAERN COC(=O)c1ncc(N(C)C)o1 259473002 573490786 /nfs/dbraw/zinc/49/07/86/573490786.db2.gz ZGCIPXHMJWQLMJ-UHFFFAOYSA-N 0 0 170.168 0.527 10 0 ACAERN [NH3+][C@@H]1[C@@H](C(=O)[O-])[C@@H]1c1ccccc1 257820126 573490827 /nfs/dbraw/zinc/49/08/27/573490827.db2.gz FLSJPFHUYYYJLG-CIUDSAMLSA-N 0 0 177.203 0.812 10 0 ACAERN C[C@@H]1CN(C2CCC(O)CC2)C(=O)N1 259473165 573490838 /nfs/dbraw/zinc/49/08/38/573490838.db2.gz OBNZNHSXMSUEQS-AFPNSQJFSA-N 0 0 198.266 0.704 10 0 ACAERN Cc1nn(C)cc1[C@@H]1COC[C@H]1O 687969898 573490852 /nfs/dbraw/zinc/49/08/52/573490852.db2.gz MXVLJGALCIFCRC-DTWKUNHWSA-N 0 0 182.223 0.203 10 0 ACAERN CNc1onc2c1CCOC2 107299628 573490880 /nfs/dbraw/zinc/49/08/80/573490880.db2.gz CILXZZPQULAKPM-UHFFFAOYSA-N 0 0 154.169 0.789 10 0 ACAERN Cc1nnc(Cl)n(C)c1=O 258039746 573490896 /nfs/dbraw/zinc/49/08/96/573490896.db2.gz QCGZUEWKPKRQDH-UHFFFAOYSA-N 0 0 159.576 0.137 10 0 ACAERN O=C([O-])C1C[NH+]([C@H]2CCCOC2)C1 83416570 573490921 /nfs/dbraw/zinc/49/09/21/573490921.db2.gz LDMVXFNNAQVOJX-QMMMGPOBSA-N 0 0 185.223 0.182 10 0 ACAERN OCc1nc(CC(F)(F)F)n[nH]1 86560278 573490924 /nfs/dbraw/zinc/49/09/24/573490924.db2.gz VBPZZHIGKFEWMY-UHFFFAOYSA-N 0 0 181.117 0.402 10 0 ACAERN CCc1cc(N)ccc1C(N)=O 83411215 573490945 /nfs/dbraw/zinc/49/09/45/573490945.db2.gz QTBWLJHCJWIJIY-UHFFFAOYSA-N 0 0 164.208 0.930 10 0 ACAERN C[C@H]1C[C@@H]([NH+]2CC(C(=O)[O-])C2)CCO1 83416278 573490958 /nfs/dbraw/zinc/49/09/58/573490958.db2.gz CLMHVWCMAPZEQE-CBAPKCEASA-N 0 0 199.250 0.570 10 0 ACAERN Cc1nn(C)cc1[C@H]1COC[C@H]1O 687969901 573490989 /nfs/dbraw/zinc/49/09/89/573490989.db2.gz MXVLJGALCIFCRC-RKDXNWHRSA-N 0 0 182.223 0.203 10 0 ACAERN C[C@@H]1C[C@H]([NH+]2CC(C(=O)[O-])C2)CCO1 83416268 573490997 /nfs/dbraw/zinc/49/09/97/573490997.db2.gz CLMHVWCMAPZEQE-VXNVDRBHSA-N 0 0 199.250 0.570 10 0 ACAERN COc1cc(F)cc(CON)c1O 258039092 573491047 /nfs/dbraw/zinc/49/10/47/573491047.db2.gz JNYJYRWBZKGPNZ-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN CN1CC(=O)Nc2c1csc2C=O 75122939 573491057 /nfs/dbraw/zinc/49/10/57/573491057.db2.gz DEKVFFJZVDDDIT-UHFFFAOYSA-N 0 0 196.231 0.949 10 0 ACAERN OC[C@H]1CCCC[C@H](O)C1 107302282 573491088 /nfs/dbraw/zinc/49/10/88/573491088.db2.gz WYFHILMVLZFAML-YUMQZZPRSA-N 0 0 144.214 0.920 10 0 ACAERN C[C@H](O)[C@H](C)Sc1ccc(N)nn1 235606708 573491093 /nfs/dbraw/zinc/49/10/93/573491093.db2.gz VTKIDCQBSYOBLT-WDSKDSINSA-N 0 0 199.279 0.920 10 0 ACAERN Nc1cc2c([nH]c1=O)CCOCC2 257820094 573491106 /nfs/dbraw/zinc/49/11/06/573491106.db2.gz FLCVPNLGBJACMB-UHFFFAOYSA-N 0 0 180.207 0.485 10 0 ACAERN Cc1ccc([C@H](N)[C@@H]2COCC[NH2+]2)o1 259472715 573491120 /nfs/dbraw/zinc/49/11/20/573491120.db2.gz PFGZCHGQJFBZCS-WCBMZHEXSA-N 0 0 196.250 0.576 10 0 ACAERN CCOC(=O)[C@H](O)c1c(C)ccn1C 259472314 573491139 /nfs/dbraw/zinc/49/11/39/573491139.db2.gz BQMXDDMSNMLEDB-SECBINFHSA-N 0 0 197.234 0.930 10 0 ACAERN OC[C@@H]1CCCC[C@@H](O)C1 107302280 573491144 /nfs/dbraw/zinc/49/11/44/573491144.db2.gz WYFHILMVLZFAML-HTQZYQBOSA-N 0 0 144.214 0.920 10 0 ACAERN COc1cc2nc(N)nnc2cc1F 238406610 573491151 /nfs/dbraw/zinc/49/11/51/573491151.db2.gz NETGIMXRHHOCQJ-UHFFFAOYSA-N 0 0 194.169 0.755 10 0 ACAERN Cn1oc(=O)c2cc(C=O)ccc21 257820208 573491163 /nfs/dbraw/zinc/49/11/63/573491163.db2.gz FORCQVRIJCWXKY-UHFFFAOYSA-N 0 0 177.159 0.944 10 0 ACAERN Cc1c([C@@H]2C[C@@H](O)CCO2)cnn1C 86553143 573491165 /nfs/dbraw/zinc/49/11/65/573491165.db2.gz MANMIZDNIIDHQW-WPRPVWTQSA-N 0 0 196.250 0.941 10 0 ACAERN CSC(=S)N1CCNC1=S 238406881 573491182 /nfs/dbraw/zinc/49/11/82/573491182.db2.gz QGCIZTKSAUYNEB-UHFFFAOYSA-N 0 0 192.334 0.824 10 0 ACAERN Cc1cccc(-c2n[nH]c(CO)n2)n1 86560107 573491185 /nfs/dbraw/zinc/49/11/85/573491185.db2.gz MQJQXONKBNIFED-UHFFFAOYSA-N 0 0 190.206 0.667 10 0 ACAERN CC[C@H]([NH2+]C)[C@@H]1C[C@@H]1C(=O)[O-] 259470067 573491201 /nfs/dbraw/zinc/49/12/01/573491201.db2.gz QBGXZQCTVQOUPY-VQVTYTSYSA-N 0 0 157.213 0.705 10 0 ACAERN C[C@@H](C/C=C/CO)[C@@H](C)O 238406759 573491241 /nfs/dbraw/zinc/49/12/41/573491241.db2.gz OMNXGJIKWHVHLV-XMYQNILUSA-N 0 0 144.214 0.942 10 0 ACAERN O=c1[nH]c(CCO)nc2c1CCCC2 257820109 573491267 /nfs/dbraw/zinc/49/12/67/573491267.db2.gz FQINUEIVTRQJMT-UHFFFAOYSA-N 0 0 194.234 0.596 10 0 ACAERN COCCc1cn2c(n1)C[C@@H](O)CC2 258402894 573491269 /nfs/dbraw/zinc/49/12/69/573491269.db2.gz NSCVOHMRZQHYTE-VIFPVBQESA-N 0 0 196.250 0.379 10 0 ACAERN CNc1nn(C)c2c1CCC2 107298987 573491287 /nfs/dbraw/zinc/49/12/87/573491287.db2.gz SGADMTWNXHEFIR-UHFFFAOYSA-N 0 0 151.213 0.951 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1N1CCCC1 107302957 573491291 /nfs/dbraw/zinc/49/12/91/573491291.db2.gz PGIGQKYCMRFDJH-BDAKNGLRSA-N 0 0 198.266 0.145 10 0 ACAERN OCc1nc([C@H]2CCCO2)n[nH]1 86560504 573491300 /nfs/dbraw/zinc/49/13/00/573491300.db2.gz ODWCHUITDCLZEI-RXMQYKEDSA-N 0 0 169.184 0.149 10 0 ACAERN Cc1c(C2=NO[C@@H](CO)C2)cnn1C 86553190 573491318 /nfs/dbraw/zinc/49/13/18/573491318.db2.gz RTYFOKYMTHMAGI-SSDOTTSWSA-N 0 0 195.222 0.214 10 0 ACAERN O=C([O-])C1C[NH+](C[C@H]2CCCOC2)C1 83416346 573491341 /nfs/dbraw/zinc/49/13/41/573491341.db2.gz OHRATYRKASEMSP-MRVPVSSYSA-N 0 0 199.250 0.429 10 0 ACAERN CN(C)c1c2c(nn1C)CNC2 107300824 573491353 /nfs/dbraw/zinc/49/13/53/573491353.db2.gz UAJSPLLAHNKRME-UHFFFAOYSA-N 0 0 166.228 0.089 10 0 ACAERN COC(=O)c1ccccc(N)c1=O 238406820 573491362 /nfs/dbraw/zinc/49/13/62/573491362.db2.gz WDHDRVBELZFUAW-UHFFFAOYSA-N 0 0 179.175 0.416 10 0 ACAERN CN1C(=O)O[C@H](C2CCCC2)[C@H]1CO 258039978 573491363 /nfs/dbraw/zinc/49/13/63/573491363.db2.gz GNOSQXGCOIQLCD-RKDXNWHRSA-N 0 0 199.250 0.988 10 0 ACAERN CN1Cc2[nH]nc(C=O)c2C1 107300541 573491364 /nfs/dbraw/zinc/49/13/64/573491364.db2.gz IXMITDJOAHRLEN-UHFFFAOYSA-N 0 0 151.169 0.168 10 0 ACAERN COC(=O)c1ccccc(=O)c1 238406799 573491385 /nfs/dbraw/zinc/49/13/85/573491385.db2.gz CAJHACQIGHHZAX-UHFFFAOYSA-N 0 0 164.160 0.833 10 0 ACAERN O=Cc1n[nH]c2c1COC2 107300544 573491387 /nfs/dbraw/zinc/49/13/87/573491387.db2.gz AFPCDSJUEWQXEK-UHFFFAOYSA-N 0 0 138.126 0.252 10 0 ACAERN CN1CC[C@@H]([N@@H+]2CC[C@H](C(=O)[O-])C2)C1 83413807 573491397 /nfs/dbraw/zinc/49/13/97/573491397.db2.gz DDMCTQXXYRDUPU-DTWKUNHWSA-N 0 0 198.266 0.097 10 0 ACAERN CNc1onc2c1CNC2 107299448 573491405 /nfs/dbraw/zinc/49/14/05/573491405.db2.gz KMEXBCLYBDFSAG-UHFFFAOYSA-N 0 0 139.158 0.320 10 0 ACAERN CSC(=S)N(N)C(N)=S 238406624 573491406 /nfs/dbraw/zinc/49/14/06/573491406.db2.gz GTVBPNVUKYGPDE-UHFFFAOYSA-N 0 0 181.311 0.054 10 0 ACAERN Cc1c(-c2nccc(N)n2)cnn1C 86552945 573491409 /nfs/dbraw/zinc/49/14/09/573491409.db2.gz OFMNOQJXJQCLJR-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COC[C@H](C)C[C@H](O)c1ncnn1C 308593285 573491422 /nfs/dbraw/zinc/49/14/22/573491422.db2.gz QGLMHGUSUDNHNL-SFYZADRCSA-N 0 0 199.254 0.521 10 0 ACAERN COC(=O)c1ccc2n[nH]c(N)c2n1 238406696 573491447 /nfs/dbraw/zinc/49/14/47/573491447.db2.gz CZBKOLDMYQONAT-UHFFFAOYSA-N 0 0 192.178 0.327 10 0 ACAERN COC(=O)C(=O)c1ocnc1C 259472398 573491468 /nfs/dbraw/zinc/49/14/68/573491468.db2.gz BVFSTHZMEYLHBP-UHFFFAOYSA-N 0 0 169.136 0.339 10 0 ACAERN CCc1c(N)nc([C@H](C)OC)[nH]c1=O 86574233 573494677 /nfs/dbraw/zinc/49/46/77/573494677.db2.gz AZBPJXZFMYMWBL-YFKPBYRVSA-N 0 0 197.238 0.622 10 0 ACAERN COC(=O)Cc1cc(C=O)c[nH]1 259472361 573493935 /nfs/dbraw/zinc/49/39/35/573493935.db2.gz BSZHFGJFTVFAEH-UHFFFAOYSA-N 0 0 167.164 0.543 10 0 ACAERN CCC[NH+](CCC)CC(=O)[N-]OC 308397498 573493957 /nfs/dbraw/zinc/49/39/57/573493957.db2.gz FEJNYPQCXMBDIV-UHFFFAOYSA-N 0 0 188.271 0.786 10 0 ACAERN Nc1nc(NC2CC2)nc2c1CNC2 259472201 573493960 /nfs/dbraw/zinc/49/39/60/573493960.db2.gz NXPBXZVHQYJKIP-UHFFFAOYSA-N 0 0 191.238 0.236 10 0 ACAERN CO[C@H](O)[C@@]1(Cl)O[C@@H]1C(C)C 238408130 573493969 /nfs/dbraw/zinc/49/39/69/573493969.db2.gz FLLRQEHLEBGDJW-VQVTYTSYSA-N 0 0 180.631 0.941 10 0 ACAERN C[C@H]1NCC(=O)N1CC[C@@H]1CCOC1 235609924 573493995 /nfs/dbraw/zinc/49/39/95/573493995.db2.gz OSUQVGHDJOSELH-DTWKUNHWSA-N 0 0 198.266 0.191 10 0 ACAERN CO[C@@H](C)C(=O)c1ccnn1C 86574538 573494007 /nfs/dbraw/zinc/49/40/07/573494007.db2.gz MWZJOXQSMZENEB-LURJTMIESA-N 0 0 168.196 0.638 10 0 ACAERN Cn1ccnc1[C@@]1(O)CCCOCC1 83426434 573494012 /nfs/dbraw/zinc/49/40/12/573494012.db2.gz NOCLTBSODYOCON-SNVBAGLBSA-N 0 0 196.250 0.808 10 0 ACAERN C[C@]1(C2CC2)OC[C@H](CCO)O1 258040305 573494025 /nfs/dbraw/zinc/49/40/25/573494025.db2.gz AZAGEPYYVIPBSF-IUCAKERBSA-N 0 0 172.224 0.910 10 0 ACAERN CSC(=S)OC[C@@H]1CC(=O)N1 238408127 573494037 /nfs/dbraw/zinc/49/40/37/573494037.db2.gz QLUAZGAYAPRKQO-BYPYZUCNSA-N 0 0 191.277 0.539 10 0 ACAERN CO[C@@H](C)C(=O)c1cnn(C)c1 86574704 573494044 /nfs/dbraw/zinc/49/40/44/573494044.db2.gz DBGWSQVDWDSVCM-LURJTMIESA-N 0 0 168.196 0.638 10 0 ACAERN COC(=O)[C@@H](O)c1conc1C 259612338 573494047 /nfs/dbraw/zinc/49/40/47/573494047.db2.gz FBJKBXYPHQNRES-LURJTMIESA-N 0 0 171.152 0.189 10 0 ACAERN CNc1cc(OC)nc(=O)[nH]1 107305777 573494050 /nfs/dbraw/zinc/49/40/50/573494050.db2.gz DHXDSJIOGZZRSC-UHFFFAOYSA-N 0 0 155.157 0.233 10 0 ACAERN O[C@@]1(c2cncnc2)CCCOCC1 83426494 573494060 /nfs/dbraw/zinc/49/40/60/573494060.db2.gz FCRDFPDLICEVTH-JTQLQIEISA-N 0 0 194.234 0.865 10 0 ACAERN COC(=O)[C@]1(O)CCCOCC1 83426716 573494090 /nfs/dbraw/zinc/49/40/90/573494090.db2.gz FRXMSVICIMLHHG-QMMMGPOBSA-N 0 0 174.196 0.091 10 0 ACAERN CO[C@H](O)[C@H]1CC(=O)OC1(C)C 238408240 573494130 /nfs/dbraw/zinc/49/41/30/573494130.db2.gz XHGAGRWGSOQZEL-VDTYLAMSSA-N 0 0 174.196 0.293 10 0 ACAERN O=C1C/C(=C2\CCCOCC2)C(=O)N1 83426870 573494160 /nfs/dbraw/zinc/49/41/60/573494160.db2.gz XUXNYRMMTDNNJX-FPLPWBNLSA-N 0 0 195.218 0.530 10 0 ACAERN CCC(=O)N1C[C@@H](O)CC1(C)C 259108374 573494164 /nfs/dbraw/zinc/49/41/64/573494164.db2.gz KQPVHFFTHLLXSC-ZETCQYMHSA-N 0 0 171.240 0.768 10 0 ACAERN Nc1ccn2cc(CCCO)nc2c1 258043612 573494170 /nfs/dbraw/zinc/49/41/70/573494170.db2.gz SLJMMTFIJREXII-UHFFFAOYSA-N 0 0 191.234 0.841 10 0 ACAERN CNc1cc(N(C)C)nn1C 107305464 573494177 /nfs/dbraw/zinc/49/41/77/573494177.db2.gz MCIHVSZMNPARJH-UHFFFAOYSA-N 0 0 154.217 0.528 10 0 ACAERN CC[C@@H](C)N1CCCC[NH2+]CC1=O 259472551 573494183 /nfs/dbraw/zinc/49/41/83/573494183.db2.gz QXVWJRHOGZKCIA-SECBINFHSA-N 0 0 184.283 0.997 10 0 ACAERN OCC1(c2ccncc2)COC1 258687356 573494191 /nfs/dbraw/zinc/49/41/91/573494191.db2.gz WVVULFOKJMBUMQ-UHFFFAOYSA-N 0 0 165.192 0.342 10 0 ACAERN Nc1cc(NC2CC2)no1 107305135 573494195 /nfs/dbraw/zinc/49/41/95/573494195.db2.gz KQCMQEMBQIYRCS-UHFFFAOYSA-N 0 0 139.158 0.831 10 0 ACAERN CO[C@@H](C)[C@H](O)c1cnn(C)c1 86574974 573494197 /nfs/dbraw/zinc/49/41/97/573494197.db2.gz KCYNVSVHKOZYED-XPUUQOCRSA-N 0 0 170.212 0.488 10 0 ACAERN Cc1ccc([C@@H](N)[C@@H]2COCC[NH2+]2)o1 259472718 573494199 /nfs/dbraw/zinc/49/41/99/573494199.db2.gz PFGZCHGQJFBZCS-WPRPVWTQSA-N 0 0 196.250 0.576 10 0 ACAERN COCC(=O)[C@H](C)OC 86574729 573494231 /nfs/dbraw/zinc/49/42/31/573494231.db2.gz FOBZQKQDTJRGPE-YFKPBYRVSA-N 0 0 132.159 0.237 10 0 ACAERN COC(=O)c1ccccc1NCO 238408273 573494244 /nfs/dbraw/zinc/49/42/44/573494244.db2.gz IMDFCFWTGYEVSR-UHFFFAOYSA-N 0 0 181.191 0.835 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](C)[C@H](C)[NH2+]1 259472401 573494249 /nfs/dbraw/zinc/49/42/49/573494249.db2.gz BVGWFWMACHQZQA-VQVTYTSYSA-N 0 0 157.213 0.546 10 0 ACAERN CO[C@H](O)[C@]1(Cl)O[C@@H]1C(C)C 238408426 573494285 /nfs/dbraw/zinc/49/42/85/573494285.db2.gz FLLRQEHLEBGDJW-DSYKOEDSSA-N 0 0 180.631 0.941 10 0 ACAERN CC[C@H](C)OCC(=O)OCC(C)=O 308393059 573494318 /nfs/dbraw/zinc/49/43/18/573494318.db2.gz BYQSIGLFJLVUKZ-QMMMGPOBSA-N 0 0 188.223 0.934 10 0 ACAERN NOCc1ccc(C2=NCCO2)cc1 258042486 573494345 /nfs/dbraw/zinc/49/43/45/573494345.db2.gz JXTGJMIELBTFFI-UHFFFAOYSA-N 0 0 192.218 0.854 10 0 ACAERN CSC(=S)OC[C@H]1CC(=O)N1 238408140 573494369 /nfs/dbraw/zinc/49/43/69/573494369.db2.gz QLUAZGAYAPRKQO-SCSAIBSYSA-N 0 0 191.277 0.539 10 0 ACAERN O[C@]1([C@H]2CCOC2)CCCOCC1 83426504 573494390 /nfs/dbraw/zinc/49/43/90/573494390.db2.gz GVLBVBNNMQDNEC-VHSXEESVSA-N 0 0 186.251 0.955 10 0 ACAERN O=C([O-])C1C[NH+]([C@@H]2CCCOCC2)C1 83426965 573494395 /nfs/dbraw/zinc/49/43/95/573494395.db2.gz WYSLFJKPBJGJRK-SECBINFHSA-N 0 0 199.250 0.572 10 0 ACAERN NCc1noc(C[C@H]2CCCOC2)n1 258041787 573494408 /nfs/dbraw/zinc/49/44/08/573494408.db2.gz ONJAEQNGZSPKOW-SSDOTTSWSA-N 0 0 197.238 0.497 10 0 ACAERN C[C@H]1C[C@@H](C(=O)[O-])[NH2+]C1(C)C 223662013 573494415 /nfs/dbraw/zinc/49/44/15/573494415.db2.gz XXOKCHPBDAVRCC-WDSKDSINSA-N 0 0 157.213 0.848 10 0 ACAERN Cn1nccc1[C@]1(O)CCCOCC1 83426628 573494519 /nfs/dbraw/zinc/49/45/19/573494519.db2.gz AZAHJFXIUHBVII-JTQLQIEISA-N 0 0 196.250 0.808 10 0 ACAERN C[C@H](CO)c1csc(CCO)n1 258044057 573494550 /nfs/dbraw/zinc/49/45/50/573494550.db2.gz KMLDHPDNQNEUML-ZCFIWIBFSA-N 0 0 187.264 0.774 10 0 ACAERN CO[C@@H](C)c1noc(C2(N)CC2)n1 86573914 573494555 /nfs/dbraw/zinc/49/45/55/573494555.db2.gz WKYVSZJDOYSSJV-YFKPBYRVSA-N 0 0 183.211 0.725 10 0 ACAERN O=C1C[C@@]2(CCCOCC2)C(=O)N1 83424718 573494570 /nfs/dbraw/zinc/49/45/70/573494570.db2.gz OZQCDPSYSURKJB-VIFPVBQESA-N 0 0 183.207 0.220 10 0 ACAERN CO[C@H](C)C(=O)c1cccnc1N 86574796 573494574 /nfs/dbraw/zinc/49/45/74/573494574.db2.gz CYSHPRRFLBVXLG-ZCFIWIBFSA-N 0 0 180.207 0.881 10 0 ACAERN C[C@H](Cc1cccc(N)c1)C(N)=O 83427526 573494604 /nfs/dbraw/zinc/49/46/04/573494604.db2.gz ZNDYLPPLFKNPDU-SSDOTTSWSA-N 0 0 178.235 0.933 10 0 ACAERN CO[C@@H](C)[C@H](O)c1nccn1C 86574986 573494621 /nfs/dbraw/zinc/49/46/21/573494621.db2.gz JDDIWFILPWAVGW-BQBZGAKWSA-N 0 0 170.212 0.488 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CCCOCC1 83426207 573494622 /nfs/dbraw/zinc/49/46/22/573494622.db2.gz WGNHERAEFONSHS-VIFPVBQESA-N 0 0 187.239 0.620 10 0 ACAERN CCOCC(=O)N1C[C@@H](F)[C@H](F)C1 714702684 573494646 /nfs/dbraw/zinc/49/46/46/573494646.db2.gz XYHHAMAZFRIKAV-RNFRBKRXSA-N 0 0 193.193 0.541 10 0 ACAERN O=C([O-])C1C[NH+]([C@H]2CCCOCC2)C1 83426964 573494655 /nfs/dbraw/zinc/49/46/55/573494655.db2.gz WYSLFJKPBJGJRK-VIFPVBQESA-N 0 0 199.250 0.572 10 0 ACAERN [NH3+]C[C@@H]1CN=C(c2ccc(F)cc2)O1 258403822 573499685 /nfs/dbraw/zinc/49/96/85/573499685.db2.gz ZEJHJYYMHKVQLQ-SECBINFHSA-N 0 0 194.209 0.930 10 0 ACAERN CSCC(F)(F)[C@@H](N)C(=O)[O-] 238417833 573500452 /nfs/dbraw/zinc/50/04/52/573500452.db2.gz PWALZXAUWQEYSS-VKHMYHEASA-N 0 0 185.195 0.397 10 0 ACAERN COc1cc(C)cc(C)c1[C@@H](N)NN 259477621 573499738 /nfs/dbraw/zinc/49/97/38/573499738.db2.gz PNLJKVVKBQNODV-JTQLQIEISA-N 0 0 195.266 0.733 10 0 ACAERN OCC[C@H](CO)COc1cccnc1 258047548 573499761 /nfs/dbraw/zinc/49/97/61/573499761.db2.gz HKUZWAZQWOZIAF-SECBINFHSA-N 0 0 197.234 0.451 10 0 ACAERN C[C@](O)(CON)C1CC1 257822219 573499778 /nfs/dbraw/zinc/49/97/78/573499778.db2.gz FEWWWXBVDVUTBX-LURJTMIESA-N 0 0 131.175 0.038 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C)[NH2+]1 238417752 573499800 /nfs/dbraw/zinc/49/98/00/573499800.db2.gz GRQXIULZFCBQKO-HSUXUTPPSA-N 0 0 143.186 0.458 10 0 ACAERN Cc1nc2n(n1)CCC[C@@H]2O 258699709 573499817 /nfs/dbraw/zinc/49/98/17/573499817.db2.gz YICKIHGPSDLHOA-LURJTMIESA-N 0 0 153.185 0.414 10 0 ACAERN Nc1cc(-c2ccco2)c(N)nn1 258698913 573499825 /nfs/dbraw/zinc/49/98/25/573499825.db2.gz XRMWABNKULZHEZ-UHFFFAOYSA-N 0 0 176.179 0.901 10 0 ACAERN Nc1c(C(F)(F)F)cn[nH]c1=O 258044883 573499868 /nfs/dbraw/zinc/49/98/68/573499868.db2.gz TZNPEUDODSIHLI-UHFFFAOYSA-N 0 0 179.101 0.783 10 0 ACAERN CC[C@@H]1NCC(=O)N1[C@H]1C[C@@H]1C 124522541 573499894 /nfs/dbraw/zinc/49/98/94/573499894.db2.gz YSXDPOQSDMZAHA-BIIVOSGPSA-N 0 0 168.240 0.563 10 0 ACAERN CCO[C@H]1C[C@H]1NCc1cocn1 308398167 573499911 /nfs/dbraw/zinc/49/99/11/573499911.db2.gz FRTKZBJKLLMYSA-BDAKNGLRSA-N 0 0 182.223 0.942 10 0 ACAERN CN1C[C@H](CCO)COC1=O 259478124 573499945 /nfs/dbraw/zinc/49/99/45/573499945.db2.gz YRDRCHUFHNLBIH-LURJTMIESA-N 0 0 159.185 0.067 10 0 ACAERN COc1cc([C@@H]([NH3+])CO)cs1 238418027 573499977 /nfs/dbraw/zinc/49/99/77/573499977.db2.gz NHOWXBMJAHDEGZ-LURJTMIESA-N 0 0 173.237 0.749 10 0 ACAERN CC[C@H]1[C@H](CO)CCCN1C(N)=O 83428539 573499991 /nfs/dbraw/zinc/49/99/91/573499991.db2.gz MMAPMGUXNJITDU-YUMQZZPRSA-N 0 0 186.255 0.548 10 0 ACAERN COC(=O)C(C)(C)C(=O)NC(C)C 258707060 573500043 /nfs/dbraw/zinc/50/00/43/573500043.db2.gz KOENILSVKXQODV-UHFFFAOYSA-N 0 0 187.239 0.710 10 0 ACAERN CCCCNC(=O)C1(CO)CC1 258704151 573500095 /nfs/dbraw/zinc/50/00/95/573500095.db2.gz KJPSQWJHYGIOKV-UHFFFAOYSA-N 0 0 171.240 0.675 10 0 ACAERN CCCOC[C@@H](O)[C@H](C)O 224187155 573500098 /nfs/dbraw/zinc/50/00/98/573500098.db2.gz RVZFSKJSVXYOOV-NKWVEPMBSA-N 0 0 148.202 0.155 10 0 ACAERN Nc1n[nH]c(N)c1Cl 107317233 573500177 /nfs/dbraw/zinc/50/01/77/573500177.db2.gz JQXKVBOXPIPSIQ-UHFFFAOYSA-N 0 0 132.554 0.228 10 0 ACAERN C[C@@H]([NH3+])c1cc(C(=O)[O-])ccc1N 238418329 573500302 /nfs/dbraw/zinc/50/03/02/573500302.db2.gz KBFDSJHAOAQQQR-RXMQYKEDSA-N 0 0 180.207 0.987 10 0 ACAERN C[C@@H](C(N)=O)c1nc2cccnc2[nH]1 238418753 573500309 /nfs/dbraw/zinc/50/03/09/573500309.db2.gz ONJHJUCZYWXIBG-YFKPBYRVSA-N 0 0 190.206 0.547 10 0 ACAERN CC[C@H](C)OCC(=O)OCCOC 308399321 573500342 /nfs/dbraw/zinc/50/03/42/573500342.db2.gz GHEVOKMPJNJVPO-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN C[C@@H]1CCCc2nnc(N)n21 107314172 573500343 /nfs/dbraw/zinc/50/03/43/573500343.db2.gz KAGFSTYZKFWYLV-RXMQYKEDSA-N 0 0 152.201 0.758 10 0 ACAERN COC(=O)[C@@H](O)c1c(O)cccc1O 258047820 573500364 /nfs/dbraw/zinc/50/03/64/573500364.db2.gz KKAATACRDIOIPS-QMMMGPOBSA-N 0 0 198.174 0.304 10 0 ACAERN C[C@@H]1NC([C@@H](O)c2ccccc2)=NO1 238417977 573500376 /nfs/dbraw/zinc/50/03/76/573500376.db2.gz XPXWLJCGCMKDMM-APPZFPTMSA-N 0 0 192.218 0.999 10 0 ACAERN C[C@@H]1O[C@@H]1C(C)(C)CO 238418557 573500396 /nfs/dbraw/zinc/50/03/96/573500396.db2.gz LACXSKPAPLAOST-WDSKDSINSA-N 0 0 130.187 0.792 10 0 ACAERN CC[C@@H](C)OCC(=O)OCCOC 308399320 573500398 /nfs/dbraw/zinc/50/03/98/573500398.db2.gz GHEVOKMPJNJVPO-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CC1(CNS(=O)(=O)C(F)F)CC1 308398460 573500408 /nfs/dbraw/zinc/50/04/08/573500408.db2.gz GREJEMNVSLQFPR-UHFFFAOYSA-N 0 0 199.222 0.929 10 0 ACAERN COC(=O)c1cnc2nc[nH]c2n1 238417580 573500435 /nfs/dbraw/zinc/50/04/35/573500435.db2.gz LZHXVPUXCVAUGP-UHFFFAOYSA-N 0 0 178.151 0.140 10 0 ACAERN CC[C@@H](C[NH2+]CCN(C)C)C(=O)[O-] 258705680 573500436 /nfs/dbraw/zinc/50/04/36/573500436.db2.gz RWDKYZNMQWVPOO-QMMMGPOBSA-N 0 0 188.271 0.248 10 0 ACAERN COC(=O)c1cnc2n[nH]cc2n1 238417678 573500468 /nfs/dbraw/zinc/50/04/68/573500468.db2.gz QIIBRCPEKWLXIZ-UHFFFAOYSA-N 0 0 178.151 0.140 10 0 ACAERN C[C@@H]1CCC[C@@](O)(C(N)=O)CC1 83434667 573501325 /nfs/dbraw/zinc/50/13/25/573501325.db2.gz IMRJVZUPKAUDEN-APPZFPTMSA-N 0 0 171.240 0.803 10 0 ACAERN OC[C@@H]1CCc2nc(C3CC3)nn2C1 258707068 573500495 /nfs/dbraw/zinc/50/04/95/573500495.db2.gz YMLXTJPAQXTBST-SSDOTTSWSA-N 0 0 193.250 0.710 10 0 ACAERN Nc1nnc2cc(Cl)ccn12 107320563 573501331 /nfs/dbraw/zinc/50/13/31/573501331.db2.gz NSGGCIQBNKQLDR-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN O=C1[C@H](O)CCN1Cc1ccccn1 259476680 573500499 /nfs/dbraw/zinc/50/04/99/573500499.db2.gz RDFMVPFUHBLNAK-SECBINFHSA-N 0 0 192.218 0.175 10 0 ACAERN CC(O)=CC(=O)C(C)=C(C)O 238418688 573500571 /nfs/dbraw/zinc/50/05/71/573500571.db2.gz ZVILAOJNAIFWSP-ZCFIWIBFSA-N 0 0 156.181 0.760 10 0 ACAERN CNO[C@@H]1CCCN1C(C)C 258047570 573500630 /nfs/dbraw/zinc/50/06/30/573500630.db2.gz UEROWNKSHSVUJC-MRVPVSSYSA-N 0 0 158.245 0.968 10 0 ACAERN COCCC[NH2+]C[C@@H]1C[C@H]1C(=O)[O-] 258705748 573500697 /nfs/dbraw/zinc/50/06/97/573500697.db2.gz RXRJJLKPWFAOIV-JGVFFNPUSA-N 0 0 187.239 0.333 10 0 ACAERN CNCc1nc2ccc(N)cn2n1 258697759 573501341 /nfs/dbraw/zinc/50/13/41/573501341.db2.gz ZNVJIVDGKLGUOO-UHFFFAOYSA-N 0 0 177.211 0.031 10 0 ACAERN CCOC(=O)[C@H](CO)N[C@H](C)CC 130243565 573500760 /nfs/dbraw/zinc/50/07/60/573500760.db2.gz TXFUASFJVIKHJO-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@@H](C)N1CC[C@H](O)CC1=O 259478487 573500789 /nfs/dbraw/zinc/50/07/89/573500789.db2.gz RDZRVHAAOHFRJS-SFYZADRCSA-N 0 0 171.240 0.768 10 0 ACAERN CSc1c2c(nn1C)CNC2 107322329 573500805 /nfs/dbraw/zinc/50/08/05/573500805.db2.gz AWFLZAMKGAKUOT-UHFFFAOYSA-N 0 0 169.253 0.745 10 0 ACAERN C[C@H](CO)CN(C)C(=O)c1c[nH]cn1 688719210 573500811 /nfs/dbraw/zinc/50/08/11/573500811.db2.gz GVZAGYGWAVXBPW-ZETCQYMHSA-N 0 0 197.238 0.110 10 0 ACAERN COCCCC(=N)NC(=O)COC 308397894 573500825 /nfs/dbraw/zinc/50/08/25/573500825.db2.gz FMTGWJJDWNTEGT-UHFFFAOYSA-N 0 0 188.227 0.153 10 0 ACAERN CO[C@H](C)c1nccc(C=O)n1 86591110 573500828 /nfs/dbraw/zinc/50/08/28/573500828.db2.gz UARXQWGUYKOYIN-ZCFIWIBFSA-N 0 0 166.180 0.997 10 0 ACAERN NC(=O)[C@H](F)C1CC1 259110231 573500868 /nfs/dbraw/zinc/50/08/68/573500868.db2.gz FGUVXBYTJNKCRG-SCSAIBSYSA-N 0 0 117.123 0.220 10 0 ACAERN OCCc1nnn(-c2cccs2)n1 258499889 573500873 /nfs/dbraw/zinc/50/08/73/573500873.db2.gz DGJKLTRGEZZJGF-UHFFFAOYSA-N 0 0 196.235 0.259 10 0 ACAERN C[C@@H]1CCC[C@](O)(C(N)=O)CC1 83434665 573500892 /nfs/dbraw/zinc/50/08/92/573500892.db2.gz IMRJVZUPKAUDEN-VXNVDRBHSA-N 0 0 171.240 0.803 10 0 ACAERN [NH3+]C[C@H]1CN=C(c2ccc(F)cc2)O1 258403824 573500904 /nfs/dbraw/zinc/50/09/04/573500904.db2.gz ZEJHJYYMHKVQLQ-VIFPVBQESA-N 0 0 194.209 0.930 10 0 ACAERN C[C@H]1CCn2c(N)nnc2C1 107314078 573500923 /nfs/dbraw/zinc/50/09/23/573500923.db2.gz UNBPRGCCDBEWBM-YFKPBYRVSA-N 0 0 152.201 0.443 10 0 ACAERN Nc1nc(=S)[nH]c2c1COC2 107321579 573500956 /nfs/dbraw/zinc/50/09/56/573500956.db2.gz BBCWLVPAWALTAL-UHFFFAOYSA-N 0 0 169.209 0.378 10 0 ACAERN COC(=O)[C@@H](NC(C)=O)c1cc[nH]c1 259478205 573500983 /nfs/dbraw/zinc/50/09/83/573500983.db2.gz XYFMWEAVEZFNDL-QMMMGPOBSA-N 0 0 196.206 0.365 10 0 ACAERN CO[C@@]12C=C[C@H]1C(=O)CC2 238418720 573500998 /nfs/dbraw/zinc/50/09/98/573500998.db2.gz HHUOJCRSPXZRHG-POYBYMJQSA-N 0 0 138.166 0.921 10 0 ACAERN CCCc1c[nH]c([C@H]([NH3+])CC(=O)[O-])n1 259108584 573501015 /nfs/dbraw/zinc/50/10/15/573501015.db2.gz OSTLQWQGYKCHCD-SSDOTTSWSA-N 0 0 197.238 0.837 10 0 ACAERN CCN1CCCC[C@H]1ONC 258047718 573501016 /nfs/dbraw/zinc/50/10/16/573501016.db2.gz UHPFRONCGJMJKL-MRVPVSSYSA-N 0 0 158.245 0.969 10 0 ACAERN CCOC(=O)[C@H](CO)N[C@@H](C)CC 130243769 573501018 /nfs/dbraw/zinc/50/10/18/573501018.db2.gz TXFUASFJVIKHJO-YUMQZZPRSA-N 0 0 189.255 0.299 10 0 ACAERN O=CC(=O)NCc1ccc(F)cc1F 258697303 573501020 /nfs/dbraw/zinc/50/10/20/573501020.db2.gz MXBPNIPXRPBRMW-UHFFFAOYSA-N 0 0 199.156 0.780 10 0 ACAERN CO[C@]12C=C[C@H](O)[C@H]1C=C2 238418321 573501033 /nfs/dbraw/zinc/50/10/33/573501033.db2.gz WEOSFYQGBZPCIL-GJMOJQLCSA-N 0 0 138.166 0.488 10 0 ACAERN CCOC(=O)[C@@H](CO)N[C@H](C)CC 130244002 573501051 /nfs/dbraw/zinc/50/10/51/573501051.db2.gz TXFUASFJVIKHJO-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN CCCCN1C[C@H](C)N=C1NC#N 224195441 573501095 /nfs/dbraw/zinc/50/10/95/573501095.db2.gz RZYVKKPDBJMVPY-QMMMGPOBSA-N 0 0 180.255 0.917 10 0 ACAERN CCO[C@@H]1C[C@H]1NCc1cocn1 308398170 573501098 /nfs/dbraw/zinc/50/10/98/573501098.db2.gz FRTKZBJKLLMYSA-RKDXNWHRSA-N 0 0 182.223 0.942 10 0 ACAERN COC(=O)c1cnc2ccn(C)c2n1 238418042 573501111 /nfs/dbraw/zinc/50/11/11/573501111.db2.gz IBKXOUMQUVMLDG-UHFFFAOYSA-N 0 0 191.190 0.755 10 0 ACAERN C[C@H](NCNN)c1ccccc1 258705705 573501112 /nfs/dbraw/zinc/50/11/12/573501112.db2.gz RWPTYNXANUFMIU-QMMMGPOBSA-N 0 0 165.240 0.758 10 0 ACAERN COc1noc(N)c1Cl 107317127 573501130 /nfs/dbraw/zinc/50/11/30/573501130.db2.gz HCDGIKZPAMSVGQ-UHFFFAOYSA-N 0 0 148.549 0.919 10 0 ACAERN C[C@@](O)(CON)C1CC1 257822220 573501134 /nfs/dbraw/zinc/50/11/34/573501134.db2.gz FEWWWXBVDVUTBX-ZCFIWIBFSA-N 0 0 131.175 0.038 10 0 ACAERN O=C1O[C@H]2CCCC[C@H]2N1CCO 257822051 573501143 /nfs/dbraw/zinc/50/11/43/573501143.db2.gz GBIKCNKPKRJHJU-SFYZADRCSA-N 0 0 185.223 0.742 10 0 ACAERN CC[C@@H](C(=O)OC)C(=O)[C@@H](C)OC 86590485 573501145 /nfs/dbraw/zinc/50/11/45/573501145.db2.gz IQLVRCWGEXJQLM-RNFRBKRXSA-N 0 0 188.223 0.790 10 0 ACAERN Nc1cnsc1C(=O)N1CCCC1 258047274 573501146 /nfs/dbraw/zinc/50/11/46/573501146.db2.gz FHZAYUQYXQYRIO-UHFFFAOYSA-N 0 0 197.263 0.961 10 0 ACAERN Nc1cccn2nc(Cl)nc12 107320063 573501147 /nfs/dbraw/zinc/50/11/47/573501147.db2.gz BRSDELURUMTQAX-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN CC[NH+](CC)CC1(C(=O)[O-])COC1 258697358 573501150 /nfs/dbraw/zinc/50/11/50/573501150.db2.gz QYBRFRZOIXVZNU-UHFFFAOYSA-N 0 0 187.239 0.429 10 0 ACAERN COCC1(COC(=O)[C@H](C)O)CC1 308398120 573501184 /nfs/dbraw/zinc/50/11/84/573501184.db2.gz FPQNGXNTDGNMEQ-ZETCQYMHSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@@H]1CC(C(N)=O)=NC1(C)C 238418096 573501203 /nfs/dbraw/zinc/50/12/03/573501203.db2.gz LJCMQQATXZWXRV-RXMQYKEDSA-N 0 0 154.213 0.731 10 0 ACAERN CNc1n[nH]c(N)c1Cl 107317242 573501207 /nfs/dbraw/zinc/50/12/07/573501207.db2.gz KDNWUOQLDXFAJG-UHFFFAOYSA-N 0 0 146.581 0.687 10 0 ACAERN COCCC[C@H]1OC[C@H](CCO)O1 258701249 573501212 /nfs/dbraw/zinc/50/12/12/573501212.db2.gz NIJVHUANGZHTFE-IUCAKERBSA-N 0 0 190.239 0.537 10 0 ACAERN COC(=O)c1cnc2cnccc2n1 238418137 573501228 /nfs/dbraw/zinc/50/12/28/573501228.db2.gz KLCIGCOWAKMHBF-UHFFFAOYSA-N 0 0 189.174 0.811 10 0 ACAERN NC(=O)C(=O)c1ccc2c(c1)CCO2 259109802 573501232 /nfs/dbraw/zinc/50/12/32/573501232.db2.gz KVSZRTZNJQJQRA-UHFFFAOYSA-N 0 0 191.186 0.290 10 0 ACAERN C[C@@H]1CC(C)(C)C(=O)N1CCO 238418576 573501235 /nfs/dbraw/zinc/50/12/35/573501235.db2.gz OWFIEUJSWMPINM-SSDOTTSWSA-N 0 0 171.240 0.626 10 0 ACAERN O=C(NCc1ccco1)C1(CO)CC1 258697644 573501247 /nfs/dbraw/zinc/50/12/47/573501247.db2.gz JUOHANBTHGJFSU-UHFFFAOYSA-N 0 0 195.218 0.668 10 0 ACAERN Cc1nnc2sc(C(N)=O)c(C)n12 75218861 573501251 /nfs/dbraw/zinc/50/12/51/573501251.db2.gz VNJCMBUMVKFTAR-UHFFFAOYSA-N 0 0 196.235 0.507 10 0 ACAERN CN[C@H](C(N)=O)c1ccc(C)o1 259109373 573501255 /nfs/dbraw/zinc/50/12/55/573501255.db2.gz FQEBOUNBTCNBSB-ZETCQYMHSA-N 0 0 168.196 0.334 10 0 ACAERN Cn1ncc2c1C(=O)CCC2 107325003 573508631 /nfs/dbraw/zinc/50/86/31/573508631.db2.gz OAQGTHMOBREDMN-UHFFFAOYSA-N 0 0 150.181 0.939 10 0 ACAERN Cn1cc2c(n1)C(=O)CC2 107323926 573508654 /nfs/dbraw/zinc/50/86/54/573508654.db2.gz OHEDGRFMQCHOAL-UHFFFAOYSA-N 0 0 136.154 0.549 10 0 ACAERN CC(C)(C[N@@H+]1CC[C@@H](O)C1)C(=O)[O-] 86594928 573508717 /nfs/dbraw/zinc/50/87/17/573508717.db2.gz GWAROZJXLGWNFJ-SSDOTTSWSA-N 0 0 187.239 0.164 10 0 ACAERN Cn1cc([C@H](O)COC(C)(C)C)nn1 308602157 573508722 /nfs/dbraw/zinc/50/87/22/573508722.db2.gz DPGSTQJOCGAJJY-MRVPVSSYSA-N 0 0 199.254 0.664 10 0 ACAERN CCc1nc(N)nc([C@@H](C)OC)n1 86591901 573508735 /nfs/dbraw/zinc/50/87/35/573508735.db2.gz DQZABIBFQUGARM-RXMQYKEDSA-N 0 0 182.227 0.724 10 0 ACAERN CO[C@@H](C)c1nc(C=O)c[nH]1 86591922 573508746 /nfs/dbraw/zinc/50/87/46/573508746.db2.gz MOFFOYOBSVBCCV-YFKPBYRVSA-N 0 0 154.169 0.930 10 0 ACAERN [NH3+][C@H]1CCc2ocnc21 107323629 573508794 /nfs/dbraw/zinc/50/87/94/573508794.db2.gz SWISNBBDJBGVFL-BYPYZUCNSA-N 0 0 124.143 0.621 10 0 ACAERN CN(CCc1ccc[nH]1)C(N)=O 258708535 573508822 /nfs/dbraw/zinc/50/88/22/573508822.db2.gz OFSONIXDKGBICM-UHFFFAOYSA-N 0 0 167.212 0.568 10 0 ACAERN C[N@H+](CCO)[C@@H]1CCCC(=O)C1 86600730 573508827 /nfs/dbraw/zinc/50/88/27/573508827.db2.gz BHADHDDDOHUXEN-MRVPVSSYSA-N 0 0 171.240 0.422 10 0 ACAERN CC[C@H]([NH2+]C)C1(C(=O)[O-])CC1 259481698 573508856 /nfs/dbraw/zinc/50/88/56/573508856.db2.gz QRMNBCGCSYCOLV-LURJTMIESA-N 0 0 157.213 0.849 10 0 ACAERN Cc1nc2cc(O)cnc2[nH]1 107324779 573508890 /nfs/dbraw/zinc/50/88/90/573508890.db2.gz MZYOLINBXRIHSP-UHFFFAOYSA-N 0 0 149.153 0.972 10 0 ACAERN C[C@@H]1CC(C)(C)[C@@H](O)[C@@H](O)C1=O 238421327 573508898 /nfs/dbraw/zinc/50/88/98/573508898.db2.gz PZTJCFLKSOAPNF-DTLFHODZSA-N 0 0 172.224 0.343 10 0 ACAERN O[C@H]1COC[C@H]1Oc1cncc(F)c1 687951458 573508904 /nfs/dbraw/zinc/50/89/04/573508904.db2.gz ZVSJWSBCKSDKMS-DTWKUNHWSA-N 0 0 199.181 0.359 10 0 ACAERN C[C@H]1CCCC(=O)[C@]1(O)CO 224215654 573508905 /nfs/dbraw/zinc/50/89/05/573508905.db2.gz BXACONZYZPVGIF-XPUUQOCRSA-N 0 0 158.197 0.099 10 0 ACAERN CC(C)(C[N@@H+]1CC[C@H](O)C1)C(=O)[O-] 86594927 573508926 /nfs/dbraw/zinc/50/89/26/573508926.db2.gz GWAROZJXLGWNFJ-ZETCQYMHSA-N 0 0 187.239 0.164 10 0 ACAERN CN(C)c1nc(C=O)co1 107324185 573508942 /nfs/dbraw/zinc/50/89/42/573508942.db2.gz SEKJYULKHQPCMQ-UHFFFAOYSA-N 0 0 140.142 0.553 10 0 ACAERN OC[C@@H]1CCCn2ncnc21 258710342 573508945 /nfs/dbraw/zinc/50/89/45/573508945.db2.gz YPSKDFILAFYWFG-LURJTMIESA-N 0 0 153.185 0.148 10 0 ACAERN Cc1ncc2n1CCC(=O)C2 107324986 573508952 /nfs/dbraw/zinc/50/89/52/573508952.db2.gz BTNQAXTVZHJGGO-UHFFFAOYSA-N 0 0 150.181 0.707 10 0 ACAERN CCOc1n[nH]c(C=O)n1 107324240 573508966 /nfs/dbraw/zinc/50/89/66/573508966.db2.gz YJDFSPZIZHBUIV-UHFFFAOYSA-N 0 0 141.130 0.016 10 0 ACAERN CSc1n[nH]c(C=O)n1 107324507 573509007 /nfs/dbraw/zinc/50/90/07/573509007.db2.gz ZDZWDISLZOXGBB-UHFFFAOYSA-N 0 0 143.171 0.339 10 0 ACAERN C[C@H](C(N)=O)C(=O)C(C)(C)C 238420225 573509031 /nfs/dbraw/zinc/50/90/31/573509031.db2.gz UFKVXUXUDKGFET-YFKPBYRVSA-N 0 0 157.213 0.723 10 0 ACAERN C[C@@H]1O[C@@]12CCC[C@@H]2O 238420322 573509042 /nfs/dbraw/zinc/50/90/42/573509042.db2.gz NJELTMMUGPAXAE-ACZMJKKPSA-N 0 0 128.171 0.689 10 0 ACAERN O=C1C[C@@H](OC(=O)CC2CC2)CN1 308399980 573509056 /nfs/dbraw/zinc/50/90/56/573509056.db2.gz HQHJMJDBVKBQBO-SSDOTTSWSA-N 0 0 183.207 0.218 10 0 ACAERN COCCCc1noc(N)n1 83440775 573509063 /nfs/dbraw/zinc/50/90/63/573509063.db2.gz PRGFFAUCRYFSHM-UHFFFAOYSA-N 0 0 157.173 0.231 10 0 ACAERN CO[C@@H](C)c1nccc(CO)n1 86591233 573509071 /nfs/dbraw/zinc/50/90/71/573509071.db2.gz NBQATZVPHSCWTD-LURJTMIESA-N 0 0 168.196 0.676 10 0 ACAERN O=C1CCc2cnoc21 107323579 573509119 /nfs/dbraw/zinc/50/91/19/573509119.db2.gz SPQDNNCEDKJCAR-UHFFFAOYSA-N 0 0 123.111 0.804 10 0 ACAERN O=C1CC[C@@H]2COCC[C@@]12O 224214400 573509122 /nfs/dbraw/zinc/50/91/22/573509122.db2.gz OVTAXLKLJAZEJM-SVRRBLITSA-N 0 0 156.181 0.117 10 0 ACAERN CO[C@@H](C)c1noc(C=O)n1 86591509 573509159 /nfs/dbraw/zinc/50/91/59/573509159.db2.gz LUNFGRVKFVQXLQ-BYPYZUCNSA-N 0 0 156.141 0.590 10 0 ACAERN CCC[C@H](C(=O)[N-]OCC)[NH+](C)C 308399563 573509183 /nfs/dbraw/zinc/50/91/83/573509183.db2.gz GJXCGDDSYKYFPF-MRVPVSSYSA-N 0 0 188.271 0.784 10 0 ACAERN CO[C@H](C)c1nc(C=O)c[nH]1 86591924 573509191 /nfs/dbraw/zinc/50/91/91/573509191.db2.gz MOFFOYOBSVBCCV-RXMQYKEDSA-N 0 0 154.169 0.930 10 0 ACAERN COC[C@H](C)C[N@H+](C)/C=C/C(=O)[O-] 308400087 573509200 /nfs/dbraw/zinc/50/92/00/573509200.db2.gz HUFUNHKMCXEJFI-WTSVBCDHSA-N 0 0 187.239 0.799 10 0 ACAERN Cc1cnc2n1CCC(=O)C2 107324999 573509207 /nfs/dbraw/zinc/50/92/07/573509207.db2.gz WTKDKFSOLYGJFA-UHFFFAOYSA-N 0 0 150.181 0.707 10 0 ACAERN CN(C(=O)NCCO)C1CCCC1 308395897 573509211 /nfs/dbraw/zinc/50/92/11/573509211.db2.gz DDNNFHICVDUKOH-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN CC(=O)Cc1cccc(=O)[nH]1 107325066 573509276 /nfs/dbraw/zinc/50/92/76/573509276.db2.gz HGPDQLTVAVKZAT-UHFFFAOYSA-N 0 0 151.165 0.919 10 0 ACAERN CO[C@@H](C)c1n[nH]c(CO)n1 86592010 573509289 /nfs/dbraw/zinc/50/92/89/573509289.db2.gz LCVYEVIHICLINB-BYPYZUCNSA-N 0 0 157.173 0.004 10 0 ACAERN O=C1CCn2nccc2C1 107323888 573509321 /nfs/dbraw/zinc/50/93/21/573509321.db2.gz IVZGXGYRADWTNW-UHFFFAOYSA-N 0 0 136.154 0.398 10 0 ACAERN CCO[C@@H](C)CNC(=O)[C@@H](C)OC 126335567 573509359 /nfs/dbraw/zinc/50/93/59/573509359.db2.gz SPOAXXMKFHDHQE-JGVFFNPUSA-N 0 0 189.255 0.563 10 0 ACAERN C[C@@H]1O[C@@]12CCCC2=O 238420271 573509389 /nfs/dbraw/zinc/50/93/89/573509389.db2.gz GDBJXZJZCDOWDF-FSPLSTOPSA-N 0 0 126.155 0.897 10 0 ACAERN C[C@H](O)[C@H](O)CNc1ccccc1 238420209 573509399 /nfs/dbraw/zinc/50/93/99/573509399.db2.gz IDGRPVTWCDVVAT-WCBMZHEXSA-N 0 0 181.235 0.840 10 0 ACAERN CO[C@@H](C)c1noc([C@H](C)O)n1 86591620 573509402 /nfs/dbraw/zinc/50/94/02/573509402.db2.gz DYVQWYZRYSIKFP-WHFBIAKZSA-N 0 0 172.184 0.830 10 0 ACAERN CC[C@@H]([NH2+]C)C1(C(=O)[O-])CC1 259481702 573509416 /nfs/dbraw/zinc/50/94/16/573509416.db2.gz QRMNBCGCSYCOLV-ZCFIWIBFSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1NC[C@H](c2ccccc2)NC1=O 238420371 573509423 /nfs/dbraw/zinc/50/94/23/573509423.db2.gz VOJWPVHOWODVOI-WCBMZHEXSA-N 0 0 190.246 0.836 10 0 ACAERN C[C@](N)(F)C1=CCS(=O)(=O)CC1 257822638 573519133 /nfs/dbraw/zinc/51/91/33/573519133.db2.gz GJZRGQKFZSUMKD-SSDOTTSWSA-N 0 0 193.243 0.376 10 0 ACAERN COC(=O)c1ccc(NCO)cc1 258732300 573519167 /nfs/dbraw/zinc/51/91/67/573519167.db2.gz VFXKQKHFLOEREX-UHFFFAOYSA-N 0 0 181.191 0.835 10 0 ACAERN CO[C@@]1(Cc2ccc[nH]2)C=CC(=O)N1 238424727 573519172 /nfs/dbraw/zinc/51/91/72/573519172.db2.gz ITZFUKPXFCEHCT-SNVBAGLBSA-N 0 0 192.218 0.586 10 0 ACAERN C[C@@H]1N=C([C@H]2C[C@@H]2C)NC1=O 235614487 573519175 /nfs/dbraw/zinc/51/91/75/573519175.db2.gz BGXHNRUXYCZFPM-ZLUOBGJFSA-N 0 0 152.197 0.559 10 0 ACAERN C[C@H]([NH3+])C[C@@H](C)[P@@](=O)([O-])O 238424271 573519180 /nfs/dbraw/zinc/51/91/80/573519180.db2.gz KWKUXBVEHXXXCR-CRCLSJGQSA-N 0 0 167.145 0.290 10 0 ACAERN C[C@H](O)[C@H](F)[C@@H]1CCS(=O)(=O)C1 257822605 573519194 /nfs/dbraw/zinc/51/91/94/573519194.db2.gz GJDYTPIKOGGQFN-XVMARJQXSA-N 0 0 196.243 0.140 10 0 ACAERN [NH3+][C@H](C1CCCC1)C1(C(=O)[O-])COC1 259486103 573519265 /nfs/dbraw/zinc/51/92/65/573519265.db2.gz PYLGMRASTUSING-MRVPVSSYSA-N 0 0 199.250 0.605 10 0 ACAERN C[C@H]1CCCn2c(C=O)nnc21 107328846 573519275 /nfs/dbraw/zinc/51/92/75/573519275.db2.gz IUVMJRAADAVCRY-LURJTMIESA-N 0 0 165.196 0.988 10 0 ACAERN C[C@@H]1O[C@]12CCC[C@@H]2O 238424425 573519281 /nfs/dbraw/zinc/51/92/81/573519281.db2.gz NJELTMMUGPAXAE-LYFYHCNISA-N 0 0 128.171 0.689 10 0 ACAERN CC1=CC=NN[C@@H]([C@@H](C)C(N)=O)C1 238424613 573519298 /nfs/dbraw/zinc/51/92/98/573519298.db2.gz GELTXBCPZBTNOT-HTQZYQBOSA-N 0 0 181.239 0.402 10 0 ACAERN C[C@@H]1CCC[C@](O)(CNC#N)C1 83469829 573519322 /nfs/dbraw/zinc/51/93/22/573519322.db2.gz JPVLAWFFVYMOAJ-RKDXNWHRSA-N 0 0 168.240 0.998 10 0 ACAERN OC/C=C\[C@H](O)[C@@H](O)c1ccccc1 308605021 573519340 /nfs/dbraw/zinc/51/93/40/573519340.db2.gz WERFGHMVXSGDEN-LJOBXYEVSA-N 0 0 194.230 0.629 10 0 ACAERN Nc1cccc(-n2nncc2C=O)c1 258738991 573519358 /nfs/dbraw/zinc/51/93/58/573519358.db2.gz ONXPWHUZZRQLJR-UHFFFAOYSA-N 0 0 188.190 0.662 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H](C2CCCC2)CO1 257822817 573519360 /nfs/dbraw/zinc/51/93/60/573519360.db2.gz DURZFLKRPBVQTQ-IUCAKERBSA-N 0 0 199.250 0.618 10 0 ACAERN CC[C@](C)(O)CN1C(=O)CCC1=O 83468170 573519380 /nfs/dbraw/zinc/51/93/80/573519380.db2.gz CBLJUDQPCBMKCI-VIFPVBQESA-N 0 0 185.223 0.296 10 0 ACAERN CC(=O)c1cccc2cnnn12 107327203 573519421 /nfs/dbraw/zinc/51/94/21/573519421.db2.gz IXEXDIDMRZBPSS-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN CCN(CC)C(=O)Cc1nnco1 308400676 573519423 /nfs/dbraw/zinc/51/94/23/573519423.db2.gz GXCBVBUNNNCWDG-UHFFFAOYSA-N 0 0 183.211 0.481 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H](C2CCCC2)CO1 257822815 573519432 /nfs/dbraw/zinc/51/94/32/573519432.db2.gz DURZFLKRPBVQTQ-BDAKNGLRSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@@H]1Nc2ccccc2C(=O)N1N 238424825 573519454 /nfs/dbraw/zinc/51/94/54/573519454.db2.gz CIWQDFIRBCPTSL-ZCFIWIBFSA-N 0 0 177.207 0.774 10 0 ACAERN O=CC(=O)NCc1cccc(F)c1 258740659 573519474 /nfs/dbraw/zinc/51/94/74/573519474.db2.gz SFQKEWYPLIBSCU-UHFFFAOYSA-N 0 0 181.166 0.641 10 0 ACAERN Nc1ccn2c(=O)ccnc2c1 107327246 573519507 /nfs/dbraw/zinc/51/95/07/573519507.db2.gz NFKHWQIFTXYXDZ-UHFFFAOYSA-N 0 0 161.164 0.277 10 0 ACAERN C[C@H](O)[C@H]1COCC[C@@]1(C)O 238424811 573519549 /nfs/dbraw/zinc/51/95/49/573519549.db2.gz LPJFZMSQOFFVKE-XLPZGREQSA-N 0 0 160.213 0.155 10 0 ACAERN C[C@@H]1CC(CCO)=NO1 238423612 573519557 /nfs/dbraw/zinc/51/95/57/573519557.db2.gz VPJVPQOVVYCDDZ-RXMQYKEDSA-N 0 0 129.159 0.534 10 0 ACAERN COc1c(N)cc(CO)cc1F 238424767 573519580 /nfs/dbraw/zinc/51/95/80/573519580.db2.gz KHWPNDFNIBWTLB-UHFFFAOYSA-N 0 0 171.171 0.909 10 0 ACAERN C[C@H](O)[C@H]1CC[C@@H](C)C1=O 238424407 573519663 /nfs/dbraw/zinc/51/96/63/573519663.db2.gz INDQFDLIDGAPRG-DSYKOEDSSA-N 0 0 142.198 0.982 10 0 ACAERN CC(=O)c1cnc2nnccn12 107327474 573519698 /nfs/dbraw/zinc/51/96/98/573519698.db2.gz GYMIRZQCKZGELL-UHFFFAOYSA-N 0 0 162.152 0.327 10 0 ACAERN O=C1CC[C@H](n2cncn2)C1 86618816 573519708 /nfs/dbraw/zinc/51/97/08/573519708.db2.gz OSLVTSXIUUGHFQ-LURJTMIESA-N 0 0 151.169 0.572 10 0 ACAERN CC(=O)c1ccn2cnnc2c1 107327230 573519716 /nfs/dbraw/zinc/51/97/16/573519716.db2.gz XJGPZDOTKNUDTD-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN O=C([O-])c1cnc(C[C@H]2CCC[NH2+]2)o1 257823122 573519753 /nfs/dbraw/zinc/51/97/53/573519753.db2.gz GMJMTSSSZMEWFS-ZCFIWIBFSA-N 0 0 196.206 0.667 10 0 ACAERN C/C=C\[C@@H]1[C@H](O)CCN2C(=O)CC[C@H]12 308604533 573519776 /nfs/dbraw/zinc/51/97/76/573519776.db2.gz VZVIHZUYYARDJL-JQQSAOSDSA-N 0 0 195.262 0.934 10 0 ACAERN Cc1ccc2nc(C=O)nn2c1 107327220 573519786 /nfs/dbraw/zinc/51/97/86/573519786.db2.gz YYSTWQBAEPKTIZ-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN C[C@H]1CCCc2nnc(C=O)n21 107328858 573519795 /nfs/dbraw/zinc/51/97/95/573519795.db2.gz JXDIBJBTWCYMRK-LURJTMIESA-N 0 0 165.196 0.988 10 0 ACAERN CC(=O)c1cc2ncccn2n1 107327158 573519815 /nfs/dbraw/zinc/51/98/15/573519815.db2.gz REXXFXMDRNKMQE-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN CO[P@](=O)(CO)c1ccccn1 238429425 573531973 /nfs/dbraw/zinc/53/19/73/573531973.db2.gz UJQGGPNPHGPZMD-GFCCVEGCSA-N 0 0 187.135 0.581 10 0 ACAERN CC1=CC=NN[C@H]([C@H](C)C(N)=O)C1 238430285 573531982 /nfs/dbraw/zinc/53/19/82/573531982.db2.gz GELTXBCPZBTNOT-YUMQZZPRSA-N 0 0 181.239 0.402 10 0 ACAERN COC(=O)[C@H](C)c1cnco1 259614170 573531988 /nfs/dbraw/zinc/53/19/88/573531988.db2.gz FFXDEZODKLIYRK-RXMQYKEDSA-N 0 0 155.153 0.951 10 0 ACAERN COC(=O)[C@](C)(O)COCC(F)F 130403248 573532007 /nfs/dbraw/zinc/53/20/07/573532007.db2.gz SHUZCOQCEWHIAR-SSDOTTSWSA-N 0 0 198.165 0.192 10 0 ACAERN O=C1O[C@@H]2CCC[C@@H]2CN1CCCO 257828779 573532020 /nfs/dbraw/zinc/53/20/20/573532020.db2.gz GPRWNDODLBIFOY-RKDXNWHRSA-N 0 0 199.250 0.990 10 0 ACAERN C[C@@H]1SC[C@H](O)C[C@@H]1O 238430119 573532032 /nfs/dbraw/zinc/53/20/32/573532032.db2.gz IKJKLSATWHWLNK-JKUQZMGJSA-N 0 0 148.227 0.234 10 0 ACAERN O=S1(=O)CCC[C@H]1C1(O)CCC1 258058825 573532033 /nfs/dbraw/zinc/53/20/33/573532033.db2.gz PPUDFDGFAXMLSR-ZETCQYMHSA-N 0 0 190.264 0.479 10 0 ACAERN C[C@H]1CC2=C(CCC(=O)N2)[C@H](O)C1 238429929 573532038 /nfs/dbraw/zinc/53/20/38/573532038.db2.gz CQZJJARATVXBFM-IMTBSYHQSA-N 0 0 181.235 0.941 10 0 ACAERN O=C1CC[C@@]2(CO)CCCCN12 258052296 573532054 /nfs/dbraw/zinc/53/20/54/573532054.db2.gz RLOVMKSLKIXSHS-SECBINFHSA-N 0 0 169.224 0.524 10 0 ACAERN CCCCC[NH2+]C[C@H](NC)C(=O)[O-] 258757724 573532068 /nfs/dbraw/zinc/53/20/68/573532068.db2.gz XPKCHNOOTHAQHS-QMMMGPOBSA-N 0 0 188.271 0.439 10 0 ACAERN CC[C@@H]1CC(=O)N(CCCO)N1C 257828643 573532084 /nfs/dbraw/zinc/53/20/84/573532084.db2.gz INIYWXYSPNNLGG-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN NCc1nnc([N-]c2ccccn2)o1 236281644 573532085 /nfs/dbraw/zinc/53/20/85/573532085.db2.gz RNVKUADDQKPQNW-UHFFFAOYSA-N 0 0 191.194 0.667 10 0 ACAERN CCCOCCNC(=O)C(F)F 714963043 573532092 /nfs/dbraw/zinc/53/20/92/573532092.db2.gz NHTUOVOFNOKPBN-UHFFFAOYSA-N 0 0 181.182 0.794 10 0 ACAERN COc1nc(CCO)[nH]c(=O)c1C 257828603 573532133 /nfs/dbraw/zinc/53/21/33/573532133.db2.gz ILMUDZOEUHNGAS-UHFFFAOYSA-N 0 0 184.195 0.034 10 0 ACAERN CO[C@@H](CN(C)N)C1CCCC1 257828599 573532153 /nfs/dbraw/zinc/53/21/53/573532153.db2.gz ILIFLTXGUXQQOR-VIFPVBQESA-N 0 0 172.272 0.997 10 0 ACAERN [NH3+]Cc1nc2ccncc2c(=O)[nH]1 107335107 573532187 /nfs/dbraw/zinc/53/21/87/573532187.db2.gz LFQHSHVAQPXEAY-UHFFFAOYSA-N 0 0 176.179 0.189 10 0 ACAERN C[C@@H]1C[C@@H](O)CC[S@@]1=O 238430386 573532199 /nfs/dbraw/zinc/53/21/99/573532199.db2.gz QVDQSBLRGUFCIC-JHEQGTHGSA-N 0 0 148.227 0.278 10 0 ACAERN NC(=[NH2+])c1cc2ccccc2nn1 107333215 573532224 /nfs/dbraw/zinc/53/22/24/573532224.db2.gz YAYQXLZATCHJMM-UHFFFAOYSA-N 0 0 172.191 0.914 10 0 ACAERN O=Cc1nnc(NC2CC2)s1 107331757 573532261 /nfs/dbraw/zinc/53/22/61/573532261.db2.gz CFXOWDVMPJPZEJ-UHFFFAOYSA-N 0 0 169.209 0.925 10 0 ACAERN OCC[C@@H](CO)Nc1cccs1 258753291 573532300 /nfs/dbraw/zinc/53/23/00/573532300.db2.gz OVZKOAYMUOMSBP-ZETCQYMHSA-N 0 0 187.264 0.903 10 0 ACAERN C[C@H](O)CN1OC(C)(C)CC1=O 257828608 573532305 /nfs/dbraw/zinc/53/23/05/573532305.db2.gz ILUSKJZKBVFDGM-LURJTMIESA-N 0 0 173.212 0.310 10 0 ACAERN COC(=O)c1n[nH]cc1C(C)=O 107330751 573532315 /nfs/dbraw/zinc/53/23/15/573532315.db2.gz KGKRQJXQSFVBLY-UHFFFAOYSA-N 0 0 168.152 0.399 10 0 ACAERN CC(C)(C)N1C(=O)OC[C@H]1CCO 258059326 573532375 /nfs/dbraw/zinc/53/23/75/573532375.db2.gz HEGMMONFWQEONN-SSDOTTSWSA-N 0 0 187.239 0.988 10 0 ACAERN CCSC[C@@](C)([NH3+])C(=O)[O-] 45553464 573532388 /nfs/dbraw/zinc/53/23/88/573532388.db2.gz LZDAORHYUMEQGT-ZCFIWIBFSA-N 0 0 163.242 0.542 10 0 ACAERN CCCC[N@@H+]1CCOC[C@@H]1CCO 259491163 573532394 /nfs/dbraw/zinc/53/23/94/573532394.db2.gz ZVTHPIMJMOEVMX-JTQLQIEISA-N 0 0 187.283 0.870 10 0 ACAERN C[C@]1(CO)COCC(=O)N1C1CCC1 258052178 573532407 /nfs/dbraw/zinc/53/24/07/573532407.db2.gz GYLAMNKTLMXDME-JTQLQIEISA-N 0 0 199.250 0.149 10 0 ACAERN Cc1oc(CCO)nc1[C@@H]1CCC[NH2+]1 258058405 573532414 /nfs/dbraw/zinc/53/24/14/573532414.db2.gz KMWYYVCSJCLSCA-QMMMGPOBSA-N 0 0 196.250 0.942 10 0 ACAERN C[NH2+][C@H](CC(C)C)[C@H](N)C(=O)[O-] 259490789 573532441 /nfs/dbraw/zinc/53/24/41/573532441.db2.gz RHLCCLSMZYYUMI-RQJHMYQMSA-N 0 0 174.244 0.032 10 0 ACAERN CCS[C@@H]1CC[C@]([NH3+])(C(N)=O)C1 86629890 573532443 /nfs/dbraw/zinc/53/24/43/573532443.db2.gz BOHVAHVIAMBVLF-HTRCEHHLSA-N 0 0 188.296 0.475 10 0 ACAERN O=C1NC[C@H]([C@@H]2CCCS2)O1 258059446 573532467 /nfs/dbraw/zinc/53/24/67/573532467.db2.gz AOTHZLZMZVMOSX-RITPCOANSA-N 0 0 173.237 0.990 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CC[C@H](OC2CCC2)C1 86629081 573532476 /nfs/dbraw/zinc/53/24/76/573532476.db2.gz HNXYPYJUEIHJMP-WPRPVWTQSA-N 0 0 199.250 0.890 10 0 ACAERN CN(Cc1cccc(F)c1)C(=O)C=O 258756665 573532485 /nfs/dbraw/zinc/53/24/85/573532485.db2.gz VEMJBNBKVNHJRZ-UHFFFAOYSA-N 0 0 195.193 0.983 10 0 ACAERN C[NH2+]CC(=O)NC[C@@H]1C[C@H]2C=C[C@@H]1C2 393531181 573532493 /nfs/dbraw/zinc/53/24/93/573532493.db2.gz WPVNYUOPBCJWNW-AEJSXWLSSA-N 0 0 194.278 0.534 10 0 ACAERN NOCCc1cc(CO)ccc1F 258059338 573532503 /nfs/dbraw/zinc/53/25/03/573532503.db2.gz LIFWTFARUPRKNT-UHFFFAOYSA-N 0 0 185.198 0.751 10 0 ACAERN CC(C)[C@H](C[NH3+])c1cc(=O)[nH][nH]1 107331986 573532521 /nfs/dbraw/zinc/53/25/21/573532521.db2.gz AJKHZPOTCVLSTK-LURJTMIESA-N 0 0 169.228 0.814 10 0 ACAERN [NH3+]Cc1ncc([C@@H]2CCCOC2)cn1 258058265 573532526 /nfs/dbraw/zinc/53/25/26/573532526.db2.gz PRWFDYBZKZNECZ-MRVPVSSYSA-N 0 0 193.250 0.829 10 0 ACAERN OC[C@@H](O)c1ccccc1CNO 258059123 573532541 /nfs/dbraw/zinc/53/25/41/573532541.db2.gz LDXALBPJACBWOJ-SECBINFHSA-N 0 0 183.207 0.191 10 0 ACAERN CCC[C@H]1CN(C)C(=O)N1CCO 258757129 573532547 /nfs/dbraw/zinc/53/25/47/573532547.db2.gz KHTFTTBPTQPBJH-QMMMGPOBSA-N 0 0 186.255 0.515 10 0 ACAERN Cc1cc(C)c([C@@H](N)C(=O)[O-])o1 107331529 573532550 /nfs/dbraw/zinc/53/25/50/573532550.db2.gz QFCLAKCHKKQQFM-ZCFIWIBFSA-N 0 0 169.180 0.981 10 0 ACAERN C[C@H](c1ccccc1)[C@@H](O)N(C)N 238429471 573532561 /nfs/dbraw/zinc/53/25/61/573532561.db2.gz QXJBHJOZJKLADI-PSASIEDQSA-N 0 0 180.251 0.914 10 0 ACAERN CCOC(=O)CC(C)(C)NC(C)=O 238256397 573532572 /nfs/dbraw/zinc/53/25/72/573532572.db2.gz ASEIBGWGMUPSKU-UHFFFAOYSA-N 0 0 187.239 0.854 10 0 ACAERN O=c1nncc([C@H]2CCCCO2)[nH]1 257828133 573532583 /nfs/dbraw/zinc/53/25/83/573532583.db2.gz IEDZULLQGDODKO-SSDOTTSWSA-N 0 0 181.195 0.819 10 0 ACAERN NOC[C@H](CO)c1cccc(O)c1 257828649 573532605 /nfs/dbraw/zinc/53/26/05/573532605.db2.gz INPKUKQSKDOQPZ-QMMMGPOBSA-N 0 0 183.207 0.358 10 0 ACAERN C[C@H]([NH3+])Cc1cc(N)cc(C(=O)[O-])c1 238430053 573532632 /nfs/dbraw/zinc/53/26/32/573532632.db2.gz DXUWXEVOPMGWRD-LURJTMIESA-N 0 0 194.234 0.857 10 0 ACAERN O=Cc1nncc(C2CCOCC2)n1 257828491 573532664 /nfs/dbraw/zinc/53/26/64/573532664.db2.gz IJFADQCLGUQFAD-UHFFFAOYSA-N 0 0 193.206 0.578 10 0 ACAERN C[C@H](C(N)=O)[C@@H](O)c1ccco1 238429964 573532677 /nfs/dbraw/zinc/53/26/77/573532677.db2.gz FDFQOKZFWSLZKE-CAHLUQPWSA-N 0 0 169.180 0.434 10 0 ACAERN COC(=O)[C@H](N)CC(F)(F)C1CC1 257829235 573536748 /nfs/dbraw/zinc/53/67/48/573536748.db2.gz IQUKVQFNXDWFQB-ZCFIWIBFSA-N 0 0 193.193 0.922 10 0 ACAERN C[NH2+]Cc1ncc2c(O)cccn12 258502192 573536772 /nfs/dbraw/zinc/53/67/72/573536772.db2.gz KBBVTRCUIPCPOA-UHFFFAOYSA-N 0 0 177.207 0.759 10 0 ACAERN CCOC(=O)c1c(N(C)C)n[nH]c1C 79797579 573536776 /nfs/dbraw/zinc/53/67/76/573536776.db2.gz HBXAYKCPSFHDEF-UHFFFAOYSA-N 0 0 197.238 0.961 10 0 ACAERN CNc1nnc(C(F)(F)F)n1C 107339836 573536783 /nfs/dbraw/zinc/53/67/83/573536783.db2.gz BKIFRRKHWRYCKO-UHFFFAOYSA-N 0 0 180.133 0.876 10 0 ACAERN [NH3+]Cc1cc2[nH]c(C(=O)[O-])cc2o1 257829073 573536802 /nfs/dbraw/zinc/53/68/02/573536802.db2.gz ISOBIUZXBWVKRM-UHFFFAOYSA-N 0 0 180.163 0.918 10 0 ACAERN C[C@H]1CCCC[C@@]12NCC(=O)NC2=O 238430691 573536817 /nfs/dbraw/zinc/53/68/17/573536817.db2.gz NWXURILXCDOMOM-OIBJUYFYSA-N 0 0 196.250 0.181 10 0 ACAERN C[C@@H](CO)Cc1ccn(C)n1 124598176 573536825 /nfs/dbraw/zinc/53/68/25/573536825.db2.gz CPLMOQBGXJMTSO-SSDOTTSWSA-N 0 0 154.213 0.591 10 0 ACAERN OCCCc1nc2ccc(O)cn2n1 258055220 573536828 /nfs/dbraw/zinc/53/68/28/573536828.db2.gz UVENJZXMEIOITJ-UHFFFAOYSA-N 0 0 193.206 0.360 10 0 ACAERN CCCCOC(=O)CC(N)=O 220595815 573536831 /nfs/dbraw/zinc/53/68/31/573536831.db2.gz GUCDCQWXJWXBFI-UHFFFAOYSA-N 0 0 159.185 0.205 10 0 ACAERN O[C@]1(CC2CCOCC2)CCOC1 83504283 573536834 /nfs/dbraw/zinc/53/68/34/573536834.db2.gz OOEMEBBGIDGKBZ-JTQLQIEISA-N 0 0 186.251 0.955 10 0 ACAERN Nc1nc(CN2CCCC2)ns1 107346788 573536857 /nfs/dbraw/zinc/53/68/57/573536857.db2.gz TUCWZSJKHUGGFZ-UHFFFAOYSA-N 0 0 184.268 0.716 10 0 ACAERN CC(C)(O)c1cccc([C@@H](O)CO)c1 258053636 573536862 /nfs/dbraw/zinc/53/68/62/573536862.db2.gz KTNSOYKKYQUTOX-JTQLQIEISA-N 0 0 196.246 0.940 10 0 ACAERN CC(C)C(=O)[C@@H]1CN(C)CCN1C 86640698 573537459 /nfs/dbraw/zinc/53/74/59/573537459.db2.gz IKIFIBBODXMQEN-VIFPVBQESA-N 0 0 184.283 0.457 10 0 ACAERN O[C@@]1(CC2CCOCC2)CCOC1 83504282 573536985 /nfs/dbraw/zinc/53/69/85/573536985.db2.gz OOEMEBBGIDGKBZ-SNVBAGLBSA-N 0 0 186.251 0.955 10 0 ACAERN C[C@@]1(c2nnc(CN)o2)CCCCO1 258054642 573537018 /nfs/dbraw/zinc/53/70/18/573537018.db2.gz KHJUIEFXXUVLHN-VIFPVBQESA-N 0 0 197.238 0.944 10 0 ACAERN C[C@H]1CC(=O)N(c2ccccc2N)N1 257829226 573537048 /nfs/dbraw/zinc/53/70/48/573537048.db2.gz IQLYDIXYXJKSQG-ZETCQYMHSA-N 0 0 191.234 0.899 10 0 ACAERN COC(=O)/C=C\[C@@H](O)C(C)C 220573295 573537057 /nfs/dbraw/zinc/53/70/57/573537057.db2.gz BHCGSHNLXJJTFK-IQXGSHKSSA-N 0 0 158.197 0.733 10 0 ACAERN O=C([O-])c1cnc(CC2C[NH2+]C2)s1 257829173 573537062 /nfs/dbraw/zinc/53/70/62/573537062.db2.gz GSQCTNFIRJWIKO-UHFFFAOYSA-N 0 0 198.247 0.603 10 0 ACAERN C[C@@H]([NH3+])Cc1cccc(C(=O)[O-])c1O 238434135 573537063 /nfs/dbraw/zinc/53/70/63/573537063.db2.gz DPINGHLTOSQXBV-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN NOC[C@H]1CCSC1 257829336 573537071 /nfs/dbraw/zinc/53/70/71/573537071.db2.gz IWYRLCVXPSTOHB-RXMQYKEDSA-N 0 0 133.216 0.630 10 0 ACAERN C[C@@H](O)[C@@H]1CCCCOC1=O 238433791 573537090 /nfs/dbraw/zinc/53/70/90/573537090.db2.gz GYHRDUQYTHMRJW-RQJHMYQMSA-N 0 0 158.197 0.711 10 0 ACAERN C=COC(=O)[C@H](C)NC(C)=O 238430939 573537126 /nfs/dbraw/zinc/53/71/26/573537126.db2.gz OXNLPJGLDSSGLU-YFKPBYRVSA-N 0 0 157.169 0.198 10 0 ACAERN Cc1nc(CNC2(CO)CC2)oc1C 126434850 573537236 /nfs/dbraw/zinc/53/72/36/573537236.db2.gz XDYUUUGIWOQRHJ-UHFFFAOYSA-N 0 0 196.250 0.906 10 0 ACAERN C[C@@H]1C[C@@H](O)S1 238431342 573537259 /nfs/dbraw/zinc/53/72/59/573537259.db2.gz ZPKWDCJATWOIGS-DMTCNVIQSA-N 0 0 104.174 0.830 10 0 ACAERN C[C@H]1C(=O)C[C@@H](O)C1(C)C 238434256 573537268 /nfs/dbraw/zinc/53/72/68/573537268.db2.gz WMIZOTQIMMJUFR-CAHLUQPWSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@]1(c2nnc(CN)o2)CCCCO1 258054641 573537272 /nfs/dbraw/zinc/53/72/72/573537272.db2.gz KHJUIEFXXUVLHN-SECBINFHSA-N 0 0 197.238 0.944 10 0 ACAERN O=Cc1noc(C[C@@H]2CCCO2)n1 258054123 573537286 /nfs/dbraw/zinc/53/72/86/573537286.db2.gz PGYMNDFGFDSGFJ-LURJTMIESA-N 0 0 182.179 0.604 10 0 ACAERN [O-]c1cnn(CC[NH+]2CCCC2)c1 258055242 573537316 /nfs/dbraw/zinc/53/73/16/573537316.db2.gz UVJYMUHNTATNSO-UHFFFAOYSA-N 0 0 181.239 0.685 10 0 ACAERN CC(C)C[C@H]1OC[C@@H](CO)O1 143968203 573537326 /nfs/dbraw/zinc/53/73/26/573537326.db2.gz VLJPLCWWQHTPAZ-SFYZADRCSA-N 0 0 160.213 0.766 10 0 ACAERN CN1C[C@@H]2CCCC(=O)[C@@H]2C1=O 224246681 573537343 /nfs/dbraw/zinc/53/73/43/573537343.db2.gz BDBCHGWTYQRMEM-POYBYMJQSA-N 0 0 167.208 0.444 10 0 ACAERN C[C@@H](CCO)CC(=O)N(C)C 200222218 573537354 /nfs/dbraw/zinc/53/73/54/573537354.db2.gz IXIYMNGBOLNHTJ-ZETCQYMHSA-N 0 0 159.229 0.483 10 0 ACAERN Cn1ccc(CC2(CO)CC2)n1 124596117 573537360 /nfs/dbraw/zinc/53/73/60/573537360.db2.gz JFAUSWFGUOUQMH-UHFFFAOYSA-N 0 0 166.224 0.735 10 0 ACAERN COc1c(O)cc(C=O)c(C=O)c1O 238433745 573537368 /nfs/dbraw/zinc/53/73/68/573537368.db2.gz QQIWBGGPTYWXFB-UHFFFAOYSA-N 0 0 196.158 0.731 10 0 ACAERN C[NH+](C)[C@@H]([C@H](N)C(=O)[O-])C(C)(C)C 259497388 573537426 /nfs/dbraw/zinc/53/74/26/573537426.db2.gz LMKPKABBRUMTLK-BQBZGAKWSA-N 0 0 188.271 0.375 10 0 ACAERN ONCc1ccc(-n2cncn2)cc1 258053687 573536698 /nfs/dbraw/zinc/53/66/98/573536698.db2.gz KUPVZHZFNCNJSJ-UHFFFAOYSA-N 0 0 190.206 0.746 10 0 ACAERN CC(C)Oc1cc(C(N)=[NH2+])ncn1 107340485 573537479 /nfs/dbraw/zinc/53/74/79/573537479.db2.gz CUHRRXLPDFHGPT-UHFFFAOYSA-N 0 0 180.211 0.548 10 0 ACAERN CCCN1C(=O)C[C@H](CCO)C1=O 257829056 573537480 /nfs/dbraw/zinc/53/74/80/573537480.db2.gz IQUXTGRNIKSVBC-ZETCQYMHSA-N 0 0 185.223 0.154 10 0 ACAERN C[C@@H]([NH3+])Cc1cc(O)cc(C(=O)[O-])c1 238430581 573537491 /nfs/dbraw/zinc/53/74/91/573537491.db2.gz ZKRLUQOQPWMHRN-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN CN1CC(NCc2ccc(CO)o2)C1 393640633 573537501 /nfs/dbraw/zinc/53/75/01/573537501.db2.gz VNXCUXYGDQRZFW-UHFFFAOYSA-N 0 0 196.250 0.176 10 0 ACAERN C[C@H]1CO[C@@H](F)CN1 257824226 573537505 /nfs/dbraw/zinc/53/75/05/573537505.db2.gz FZUCUGBJZYBNMK-CRCLSJGQSA-N 0 0 119.139 0.290 10 0 ACAERN Cc1ccc(S(=O)(=O)CN)c(C)c1 259104199 573537526 /nfs/dbraw/zinc/53/75/26/573537526.db2.gz AABCHAGWUFBZMW-UHFFFAOYSA-N 0 0 199.275 0.993 10 0 ACAERN C[C@@H]1C[C@H](C[NH2+]CC(=O)[O-])[C@@H](C)O1 686350065 573537543 /nfs/dbraw/zinc/53/75/43/573537543.db2.gz IVJDXRIRLNWSMY-BWZBUEFSSA-N 0 0 187.239 0.474 10 0 ACAERN O=Cc1cc(CF)on1 257824249 573537561 /nfs/dbraw/zinc/53/75/61/573537561.db2.gz GCDBFCJUOWDPDP-UHFFFAOYSA-N 0 0 129.090 0.957 10 0 ACAERN C[C@@H]([NH3+])Cc1cc(O)ccc1C(=O)[O-] 238430632 573537566 /nfs/dbraw/zinc/53/75/66/573537566.db2.gz KCIPKGLTDRTYMG-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN O=C1CNc2ccc(F)cc2C(=O)N1 257829214 573537571 /nfs/dbraw/zinc/53/75/71/573537571.db2.gz IPVJRYXBPIRTLK-UHFFFAOYSA-N 0 0 194.165 0.508 10 0 ACAERN CCC[C@@H](C)[NH2+]C[C@](C)(O)C(=O)[O-] 130312782 573537624 /nfs/dbraw/zinc/53/76/24/573537624.db2.gz VJYGQCBZPMBDQN-APPZFPTMSA-N 0 0 189.255 0.600 10 0 ACAERN O=C1N[C@@H](C2CCC2)CN1CCCO 259497399 573537638 /nfs/dbraw/zinc/53/76/38/573537638.db2.gz PXHXCECHPRPMLY-SECBINFHSA-N 0 0 198.266 0.563 10 0 ACAERN COc1ccncc1[C@@H]([NH3+])C(=O)[O-] 107343744 573537725 /nfs/dbraw/zinc/53/77/25/573537725.db2.gz ANZPDVUJZPDDDG-SSDOTTSWSA-N 0 0 182.179 0.175 10 0 ACAERN CCC1(C(=O)OC)CC(O)C1 220599960 573537743 /nfs/dbraw/zinc/53/77/43/573537743.db2.gz SOQNWCPRYBJQBF-UHFFFAOYSA-N 0 0 158.197 0.711 10 0 ACAERN C[C@H]1C(=O)CN(C(C)(C)C)C1=O 238433996 573537747 /nfs/dbraw/zinc/53/77/47/573537747.db2.gz SHBVYTHPDWWREZ-LURJTMIESA-N 0 0 169.224 0.832 10 0 ACAERN Nc1cccc([C@@H]2NC(=O)CC2=O)c1 257824291 573537756 /nfs/dbraw/zinc/53/77/56/573537756.db2.gz GRVPLLSKVSFUBD-JTQLQIEISA-N 0 0 190.202 0.399 10 0 ACAERN CC(C)C[C@@H]1OC[C@H](CO)O1 143968405 573537771 /nfs/dbraw/zinc/53/77/71/573537771.db2.gz VLJPLCWWQHTPAZ-JGVFFNPUSA-N 0 0 160.213 0.766 10 0 ACAERN Nc1ccc([C@]2(O)CCOC2)cc1 257829460 573537797 /nfs/dbraw/zinc/53/77/97/573537797.db2.gz IXAUOKMGCSEZFB-JTQLQIEISA-N 0 0 179.219 0.877 10 0 ACAERN Cc1nnc(CNC(=O)N(C)C)o1 75358835 573537810 /nfs/dbraw/zinc/53/78/10/573537810.db2.gz AGIVWPZMJRNJOZ-UHFFFAOYSA-N 0 0 184.199 0.149 10 0 ACAERN C=C(NC(C)=O)C(=O)OCCC 143898295 573537814 /nfs/dbraw/zinc/53/78/14/573537814.db2.gz SHRPGFHIJYKOQE-UHFFFAOYSA-N 0 0 171.196 0.589 10 0 ACAERN COC(=O)[C@@H](N)CC(F)(F)C1CC1 257829234 573537828 /nfs/dbraw/zinc/53/78/28/573537828.db2.gz IQUKVQFNXDWFQB-LURJTMIESA-N 0 0 193.193 0.922 10 0 ACAERN [NH3+][C@@H](CCC(=O)[O-])c1ncc[nH]1 80810869 573537849 /nfs/dbraw/zinc/53/78/49/573537849.db2.gz AFNRXQAPGGZVQU-YFKPBYRVSA-N 0 0 169.184 0.274 10 0 ACAERN CO[C@H](CCO)[C@H]1C[C@@H]1CO 220664536 573537865 /nfs/dbraw/zinc/53/78/65/573537865.db2.gz GITQEUIFTASZSH-GJMOJQLCSA-N 0 0 160.213 0.012 10 0 ACAERN NOCc1cccc(NC(N)=O)c1 258056717 573537878 /nfs/dbraw/zinc/53/78/78/573537878.db2.gz SDIDRMRDKLCTPL-UHFFFAOYSA-N 0 0 181.195 0.568 10 0 ACAERN CC(C)[C@@H]1NC(=O)N=C1N 86653625 573537880 /nfs/dbraw/zinc/53/78/80/573537880.db2.gz KZRJRPZVDKJDTN-BYPYZUCNSA-N 0 0 141.174 0.301 10 0 ACAERN C[C@H](O)CCCOC=O 238431242 573537886 /nfs/dbraw/zinc/53/78/86/573537886.db2.gz VTRYPGYKZKHNAZ-LURJTMIESA-N 0 0 132.159 0.320 10 0 ACAERN COCC1([NH2+]Cc2cnc(C)[nH]2)CC1 308615482 573537913 /nfs/dbraw/zinc/53/79/13/573537913.db2.gz RPSQGJMQRSETOB-UHFFFAOYSA-N 0 0 195.266 0.987 10 0 ACAERN C[N@@H+]1CCC2(CCOCC2)[C@H]1C(=O)[O-] 257829583 573537992 /nfs/dbraw/zinc/53/79/92/573537992.db2.gz GXFRCIRIXDWDGF-MRVPVSSYSA-N 0 0 199.250 0.572 10 0 ACAERN [NH3+][C@@H](C1CC1)C1(C(=O)[O-])CC1 259492164 573538002 /nfs/dbraw/zinc/53/80/02/573538002.db2.gz YAFAGWMTFFOLRD-LURJTMIESA-N 0 0 155.197 0.589 10 0 ACAERN CSc1cnc(CO)n1C 238433801 573538004 /nfs/dbraw/zinc/53/80/04/573538004.db2.gz QSTKBQWJSPVJTF-UHFFFAOYSA-N 0 0 158.226 0.634 10 0 ACAERN CCOCCOc1ncc(C=O)cn1 126438833 573538015 /nfs/dbraw/zinc/53/80/15/573538015.db2.gz VXFKDFKSRIOGFP-UHFFFAOYSA-N 0 0 196.206 0.704 10 0 ACAERN [NH3+]Cc1nncn1CC(F)(F)F 107339833 573538054 /nfs/dbraw/zinc/53/80/54/573538054.db2.gz VHFFVOREBBXAOY-UHFFFAOYSA-N 0 0 180.133 0.299 10 0 ACAERN CC[C@H](C)C(=O)[C@@H]1CN(C)CCN1C 86640716 573538065 /nfs/dbraw/zinc/53/80/65/573538065.db2.gz KDLOFDSWNUDAQQ-UWVGGRQHSA-N 0 0 198.310 0.847 10 0 ACAERN CCOC(=O)[C@H](C)NC1(CO)CC1 126431955 573538301 /nfs/dbraw/zinc/53/83/01/573538301.db2.gz LZRCUYIYKAZRHN-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN CC(O)=C1CC[C@H](C)OC1=O 238434086 573538114 /nfs/dbraw/zinc/53/81/14/573538114.db2.gz FHNHOSBLMONLGL-CAHLUQPWSA-N 0 0 156.181 0.917 10 0 ACAERN CO[C@H](C(C)C)[C@H](C[NH3+])CC(=O)[O-] 144049983 573538122 /nfs/dbraw/zinc/53/81/22/573538122.db2.gz YEQTUKTZULVEMY-IONNQARKSA-N 0 0 189.255 0.707 10 0 ACAERN OC[C@@]1(O)CCc2ccc(O)cc2C1 257829261 573538126 /nfs/dbraw/zinc/53/81/26/573538126.db2.gz IRPWDUKBQUKACI-LLVKDONJSA-N 0 0 194.230 0.604 10 0 ACAERN CC(C)c1cc(=O)n2c(n1)NCC2 107338663 573538131 /nfs/dbraw/zinc/53/81/31/573538131.db2.gz HDVVATFVBLIAPZ-UHFFFAOYSA-N 0 0 179.223 0.792 10 0 ACAERN C[C@H]([NH3+])Cc1ccc(C(=O)[O-])c(N)c1 238431339 573538138 /nfs/dbraw/zinc/53/81/38/573538138.db2.gz MBDBEQAYSFXYLH-LURJTMIESA-N 0 0 194.234 0.857 10 0 ACAERN OCCOc1cnsc1 258760999 573538166 /nfs/dbraw/zinc/53/81/66/573538166.db2.gz WRYRTIZEXOWHOK-UHFFFAOYSA-N 0 0 145.183 0.514 10 0 ACAERN CCCS(=O)(=O)[C@@H](CC)C[NH2+]C 259104262 573538174 /nfs/dbraw/zinc/53/81/74/573538174.db2.gz ABZVQAYRUIVKRL-QMMMGPOBSA-N 0 0 193.312 0.809 10 0 ACAERN C[NH2+]Cc1cnc(N(C)C)nc1C 107341135 573538214 /nfs/dbraw/zinc/53/82/14/573538214.db2.gz LVUVMWRGPIZWGP-UHFFFAOYSA-N 0 0 180.255 0.570 10 0 ACAERN Cc1cnc(CNC/C=C\CO)cn1 717467623 573538220 /nfs/dbraw/zinc/53/82/20/573538220.db2.gz QITKNWGBXVDNNZ-IHWYPQMZSA-N 0 0 193.250 0.423 10 0 ACAERN CCCC(=O)[C@@H]1CN(C)CCN1C 86640739 573538235 /nfs/dbraw/zinc/53/82/35/573538235.db2.gz VMTGBGBOLYASPH-VIFPVBQESA-N 0 0 184.283 0.601 10 0 ACAERN C[C@@H]1C[C@@H](O)C[C@@](C)(CO)C1=O 238430759 573538248 /nfs/dbraw/zinc/53/82/48/573538248.db2.gz NOJCXFZLIVJMIT-BHNWBGBOSA-N 0 0 172.224 0.345 10 0 ACAERN CCCCCN(C)C(=O)C(N)=O 258760833 573538249 /nfs/dbraw/zinc/53/82/49/573538249.db2.gz NBRCXSYYVMFHGK-UHFFFAOYSA-N 0 0 172.228 0.120 10 0 ACAERN CCOC(=O)[C@@H](C)NC1(CO)CC1 126431796 573538271 /nfs/dbraw/zinc/53/82/71/573538271.db2.gz LZRCUYIYKAZRHN-SSDOTTSWSA-N 0 0 187.239 0.053 10 0 ACAERN COc1c(O)cccc1[C@@H]([NH3+])C(=O)[O-] 238436444 573546192 /nfs/dbraw/zinc/54/61/92/573546192.db2.gz BRHICFOVBVWRJZ-SSDOTTSWSA-N 0 0 197.190 0.485 10 0 ACAERN C[NH2+][C@H](C)c1c(C)nn(CCO)c1C 257825252 573546225 /nfs/dbraw/zinc/54/62/25/573546225.db2.gz HCBWBISWHGFNKA-SSDOTTSWSA-N 0 0 197.282 0.773 10 0 ACAERN Cn1nccc1C1=C[C@@H](O)CC1 83549126 573546228 /nfs/dbraw/zinc/54/62/28/573546228.db2.gz UAMPJACCSXNMPG-QMMMGPOBSA-N 0 0 164.208 0.958 10 0 ACAERN CO[C@](C)(c1ccccc1)[C@@H](O)CO 308611327 573546241 /nfs/dbraw/zinc/54/62/41/573546241.db2.gz YLTPTFSPHCXFNW-WDEREUQCSA-N 0 0 196.246 0.901 10 0 ACAERN CCCC(=O)NCCc1nnc(C)o1 75358885 573546244 /nfs/dbraw/zinc/54/62/44/573546244.db2.gz WXMWTQWZXQCCAO-UHFFFAOYSA-N 0 0 197.238 0.837 10 0 ACAERN CC(=O)[C@@H](O)/C=C\c1cccc(=O)o1 308626468 573546250 /nfs/dbraw/zinc/54/62/50/573546250.db2.gz MSACBHQYEZEPLT-UDIARPCQSA-N 0 0 194.186 0.603 10 0 ACAERN CC(C)c1ccnc([C@@H](N)CO)n1 259118553 573546280 /nfs/dbraw/zinc/54/62/80/573546280.db2.gz PKNYDJIGXOKTOK-ZETCQYMHSA-N 0 0 181.239 0.592 10 0 ACAERN Cn1ccnc1C1=C[C@@H](O)CC1 83548625 573546295 /nfs/dbraw/zinc/54/62/95/573546295.db2.gz BNYGHRHZRYFVSQ-QMMMGPOBSA-N 0 0 164.208 0.958 10 0 ACAERN CNC(=O)[C@@H](C)N[C@H](C)c1ccon1 308626281 573546338 /nfs/dbraw/zinc/54/63/38/573546338.db2.gz WOFZTBPJBLXRJD-RNFRBKRXSA-N 0 0 197.238 0.460 10 0 ACAERN COc1ccn2c(CCO)[nH+]cc2c1 257825277 573546403 /nfs/dbraw/zinc/54/64/03/573546403.db2.gz HDCFRNOCLLOPDF-UHFFFAOYSA-N 0 0 192.218 0.878 10 0 ACAERN CNC(=O)[C@H](C)N[C@@H](C)c1ccon1 308626279 573546425 /nfs/dbraw/zinc/54/64/25/573546425.db2.gz WOFZTBPJBLXRJD-BQBZGAKWSA-N 0 0 197.238 0.460 10 0 ACAERN NCc1ncc(C[C@@H]2CCCO2)o1 83554507 573546437 /nfs/dbraw/zinc/54/64/37/573546437.db2.gz LPPJCXJKJMLYCV-ZETCQYMHSA-N 0 0 182.223 0.855 10 0 ACAERN C[C@H]([NH3+])c1c[nH]c(=O)cn1 238435557 573546454 /nfs/dbraw/zinc/54/64/54/573546454.db2.gz CJLYNFADIHXXSJ-BYPYZUCNSA-N 0 0 139.158 0.202 10 0 ACAERN CCO[C@@H](OC)[C@H]1CCNC1=S 238261132 573546476 /nfs/dbraw/zinc/54/64/76/573546476.db2.gz BQEPWTWBEPRHSH-POYBYMJQSA-N 0 0 189.280 0.932 10 0 ACAERN COc1ncnc2c(C)nc(C)n12 238436404 573546502 /nfs/dbraw/zinc/54/65/02/573546502.db2.gz AUPSUHPBIYGKCG-UHFFFAOYSA-N 0 0 178.195 0.750 10 0 ACAERN CCOCCCNOCC 83551204 573546509 /nfs/dbraw/zinc/54/65/09/573546509.db2.gz BBKFMPWZJFDMSC-UHFFFAOYSA-N 0 0 147.218 0.954 10 0 ACAERN COc1[nH]c(=O)cc(O)c1OC 238436245 573546532 /nfs/dbraw/zinc/54/65/32/573546532.db2.gz FGGJLONRILQFPC-UHFFFAOYSA-N 0 0 171.152 0.098 10 0 ACAERN O=C1NC[C@@H](C2CCOCC2)CO1 257825096 573546546 /nfs/dbraw/zinc/54/65/46/573546546.db2.gz HAKBZVYDNRRKCU-MRVPVSSYSA-N 0 0 185.223 0.769 10 0 ACAERN C[C@H](CO)[C@@H]1O[C@@H]1C 238436462 573546576 /nfs/dbraw/zinc/54/65/76/573546576.db2.gz PHRZVVHNGYNSSQ-PBXRRBTRSA-N 0 0 116.160 0.402 10 0 ACAERN O=C1N[C@@H](CO)C[C@@H]1C(F)(F)F 257825029 573546602 /nfs/dbraw/zinc/54/66/02/573546602.db2.gz GYFLROQSRWBNJL-DMTCNVIQSA-N 0 0 183.129 0.046 10 0 ACAERN CC(=O)NCCc1nnc(C)o1 75358883 573546608 /nfs/dbraw/zinc/54/66/08/573546608.db2.gz KTWJHIIXJLVEHC-UHFFFAOYSA-N 0 0 169.184 0.057 10 0 ACAERN CCOCSC[C@@H](O)CO 86660069 573546715 /nfs/dbraw/zinc/54/67/15/573546715.db2.gz XRJPLVQPLOBVOZ-LURJTMIESA-N 0 0 166.242 0.067 10 0 ACAERN CSc1nc(C)cc(C(N)=O)n1 238435999 573546722 /nfs/dbraw/zinc/54/67/22/573546722.db2.gz KJXPOXKXYSKGNG-UHFFFAOYSA-N 0 0 183.236 0.606 10 0 ACAERN Cn1cc(-c2cnc(CN)o2)cn1 83554499 573546724 /nfs/dbraw/zinc/54/67/24/573546724.db2.gz YECYQEGEMGYDBS-UHFFFAOYSA-N 0 0 178.195 0.534 10 0 ACAERN COc1ncnc(Cl)c1C(N)=O 238435523 573546728 /nfs/dbraw/zinc/54/67/28/573546728.db2.gz BJMWUAAFBXGYJF-UHFFFAOYSA-N 0 0 187.586 0.238 10 0 ACAERN CC(C)[C@H]1[NH2+][C@H](CO)Cc2nc[nH]c21 257825289 573546771 /nfs/dbraw/zinc/54/67/71/573546771.db2.gz HDGUSPVZKUOCLY-IONNQARKSA-N 0 0 195.266 0.613 10 0 ACAERN COCCN1C(=O)CN[C@@]1(C)C1CC1 308627570 573546772 /nfs/dbraw/zinc/54/67/72/573546772.db2.gz XGTXASFEJLYHLW-SNVBAGLBSA-N 0 0 198.266 0.191 10 0 ACAERN CCS(=O)(=O)[C@@H](CO)C(C)C 259119069 573546791 /nfs/dbraw/zinc/54/67/91/573546791.db2.gz BUDQXHLLHDAQHI-ZETCQYMHSA-N 0 0 180.269 0.438 10 0 ACAERN Cc1[n-]n(C)c(=O)c1[C@H]1CCCC[NH2+]1 107362143 573546862 /nfs/dbraw/zinc/54/68/62/573546862.db2.gz ODJYIBSADMLMQJ-RKDXNWHRSA-N 0 0 195.266 0.593 10 0 ACAERN C[C@H]1C(=O)NC(=O)[C@H](C)C1(C)C 238436101 573546868 /nfs/dbraw/zinc/54/68/68/573546868.db2.gz ISBXVXQXNPUQKM-WDSKDSINSA-N 0 0 169.224 0.941 10 0 ACAERN CSc1nc(N)cc(NC#N)n1 238438097 573550227 /nfs/dbraw/zinc/55/02/27/573550227.db2.gz LYWHOMIVOYCUTG-UHFFFAOYSA-N 0 0 181.224 0.674 10 0 ACAERN O=C([O-])[C@@H]1C2CC(C2)C[N@@H+]1C1CC1 257825588 573550252 /nfs/dbraw/zinc/55/02/52/573550252.db2.gz HECLXRLJXZTXAR-IEIXJENWSA-N 0 0 181.235 0.944 10 0 ACAERN C[N@@H+]1C[C@@H]2CCCCN2C[C@H]1C(=O)[O-] 257825797 573549544 /nfs/dbraw/zinc/54/95/44/573549544.db2.gz FSFNZOXCLCPJMN-IUCAKERBSA-N 0 0 198.266 0.240 10 0 ACAERN NCc1ncc(C[C@H]2CCCO2)o1 83554508 573549575 /nfs/dbraw/zinc/54/95/75/573549575.db2.gz LPPJCXJKJMLYCV-SSDOTTSWSA-N 0 0 182.223 0.855 10 0 ACAERN C[C@]1([C@@H]2CC[NH2+]C2)C[C@@H]1C(=O)[O-] 259503305 573549588 /nfs/dbraw/zinc/54/95/88/573549588.db2.gz YYSIXERNJWZMAI-ZXFLCMHBSA-N 0 0 169.224 0.707 10 0 ACAERN Cc1[n-]n(C)c(=O)c1[C@@H]1CCCC[NH2+]1 107362138 573549589 /nfs/dbraw/zinc/54/95/89/573549589.db2.gz ODJYIBSADMLMQJ-DTWKUNHWSA-N 0 0 195.266 0.593 10 0 ACAERN COC(=O)[C@H](CO)C1CCCC1 220730578 573549631 /nfs/dbraw/zinc/54/96/31/573549631.db2.gz UEDCUIMRIBTVME-MRVPVSSYSA-N 0 0 172.224 0.958 10 0 ACAERN Nc1cnn(C2CC2)c1F 259118277 573549645 /nfs/dbraw/zinc/54/96/45/573549645.db2.gz FNOTXPCVSJZLJV-UHFFFAOYSA-N 0 0 141.149 0.939 10 0 ACAERN COCOC(=O)[C@H](O)c1ccccc1 308630617 573549680 /nfs/dbraw/zinc/54/96/80/573549680.db2.gz TZCLWIKGAXWZGI-SECBINFHSA-N 0 0 196.202 0.867 10 0 ACAERN CNc1nc(OC)nc2c1CNC2 259502771 573549724 /nfs/dbraw/zinc/54/97/24/573549724.db2.gz QTUBOXPOYKROGA-UHFFFAOYSA-N 0 0 180.211 0.130 10 0 ACAERN C[C@]1([C@@H]2CC[NH2+]C2)C[C@H]1C(=O)[O-] 259503299 573549746 /nfs/dbraw/zinc/54/97/46/573549746.db2.gz YYSIXERNJWZMAI-BKPPORCPSA-N 0 0 169.224 0.707 10 0 ACAERN C[N@@H+]1C[C@H]2CCCCN2C[C@H]1C(=O)[O-] 257825793 573549811 /nfs/dbraw/zinc/54/98/11/573549811.db2.gz FSFNZOXCLCPJMN-BDAKNGLRSA-N 0 0 198.266 0.240 10 0 ACAERN CCOc1ccc(NCCOC)nn1 308629772 573549824 /nfs/dbraw/zinc/54/98/24/573549824.db2.gz YMDZZXNRKZZACY-UHFFFAOYSA-N 0 0 197.238 0.934 10 0 ACAERN CC(C)CCN1CC[C@H](O)C1=O 259503167 573549836 /nfs/dbraw/zinc/54/98/36/573549836.db2.gz TVPORUXKTFFLJV-QMMMGPOBSA-N 0 0 171.240 0.626 10 0 ACAERN C1C[C@H]2OCCN2C1 197386348 573549881 /nfs/dbraw/zinc/54/98/81/573549881.db2.gz RRQLLPCYRAISML-ZCFIWIBFSA-N 0 0 113.160 0.439 10 0 ACAERN Nc1cncnc1NCCOC1CC1 714973168 573549895 /nfs/dbraw/zinc/54/98/95/573549895.db2.gz CJUKWAKRALSBDR-UHFFFAOYSA-N 0 0 194.238 0.650 10 0 ACAERN NCc1ncc([C@H]2CCCO2)o1 83554485 573549910 /nfs/dbraw/zinc/54/99/10/573549910.db2.gz FYJUDXXJCIHRHR-ZCFIWIBFSA-N 0 0 168.196 0.985 10 0 ACAERN COC(=O)C1([C@H](N)C(F)(F)F)CC1 258063101 573549919 /nfs/dbraw/zinc/54/99/19/573549919.db2.gz KXFLQSQWADXUEO-BYPYZUCNSA-N 0 0 197.156 0.829 10 0 ACAERN COC(=O)[C@@H](CON)C1CCCC1 257826426 573549935 /nfs/dbraw/zinc/54/99/35/573549935.db2.gz HLXDLTVSXWJMPS-QMMMGPOBSA-N 0 0 187.239 0.856 10 0 ACAERN O=C([O-])c1coc(C[C@@H]2CCC[NH2+]2)n1 257826217 573550016 /nfs/dbraw/zinc/55/00/16/573550016.db2.gz HLOPJASSUDVNKT-LURJTMIESA-N 0 0 196.206 0.667 10 0 ACAERN CCOC(=O)[C@@H]1CNCc2ocnc21 259503266 573550022 /nfs/dbraw/zinc/55/00/22/573550022.db2.gz BAYGIGDASQQTDF-ZCFIWIBFSA-N 0 0 196.206 0.425 10 0 ACAERN COc1cc2c(cc1O)OCC(=O)N2 257826278 573550023 /nfs/dbraw/zinc/55/00/23/573550023.db2.gz HNKMGVUVLWQUKA-UHFFFAOYSA-N 0 0 195.174 0.732 10 0 ACAERN C[C@@]12CCC[C@@H]1C[C@@H](C(=O)[O-])[NH2+]2 238438035 573550028 /nfs/dbraw/zinc/55/00/28/573550028.db2.gz PPULEGJKQPATCQ-BKPPORCPSA-N 0 0 169.224 0.992 10 0 ACAERN C[C@@H]([NH3+])Cc1ncc(C(=O)[O-])s1 257825963 573550035 /nfs/dbraw/zinc/55/00/35/573550035.db2.gz HGVPSQROOODYIM-SCSAIBSYSA-N 0 0 186.236 0.731 10 0 ACAERN COC(=O)[C@H](N)Cc1ncccc1C 95639945 573550080 /nfs/dbraw/zinc/55/00/80/573550080.db2.gz QZVMDNQPXZCIOF-MRVPVSSYSA-N 0 0 194.234 0.433 10 0 ACAERN COc1nc(CCO)nc2c1CCC2 257825800 573550090 /nfs/dbraw/zinc/55/00/90/573550090.db2.gz HIELKDFZVLDWPA-UHFFFAOYSA-N 0 0 194.234 0.509 10 0 ACAERN O[C@H]1COCC[C@H]1CCF 259503091 573550102 /nfs/dbraw/zinc/55/01/02/573550102.db2.gz YVXYMCIOOGDOLE-RQJHMYQMSA-N 0 0 148.177 0.743 10 0 ACAERN COCC[NH2+]CC(C)(C)CC(=O)[O-] 258768528 573550143 /nfs/dbraw/zinc/55/01/43/573550143.db2.gz YNLVYDLDTOFWLB-UHFFFAOYSA-N 0 0 189.255 0.723 10 0 ACAERN OCc1noc(-c2ccc(O)cc2)n1 258061190 573554705 /nfs/dbraw/zinc/55/47/05/573554705.db2.gz PTQFCTIEBVQHMM-UHFFFAOYSA-N 0 0 192.174 0.935 10 0 ACAERN COC(=O)[C@@H]1CNCc2oc(C)cc21 259506673 573554706 /nfs/dbraw/zinc/55/47/06/573554706.db2.gz BKRSRAYUAMEFFR-MRVPVSSYSA-N 0 0 195.218 0.948 10 0 ACAERN CN(CC(N)=O)c1cccs1 259120237 573554713 /nfs/dbraw/zinc/55/47/13/573554713.db2.gz PYVNLEAYFQVIHB-UHFFFAOYSA-N 0 0 170.237 0.670 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])C1(C2CCC2)COC1 259119974 573554729 /nfs/dbraw/zinc/55/47/29/573554729.db2.gz GPTYFMIXPOQLON-QMMMGPOBSA-N 0 0 199.250 0.476 10 0 ACAERN C=CS(=O)(=O)[C@@H]1CCO[C@@H]1C 235616501 573554829 /nfs/dbraw/zinc/55/48/29/573554829.db2.gz ZSUMQWGRCYEVMB-RNFRBKRXSA-N 0 0 176.237 0.722 10 0 ACAERN O=C1N[C@H](c2ccccc2)[C@@H](CO)O1 197046010 573554835 /nfs/dbraw/zinc/55/48/35/573554835.db2.gz KNHNEIAGGFUIFW-RKDXNWHRSA-N 0 0 193.202 0.828 10 0 ACAERN C=Cc1nc(N)nc(SC)n1 238438435 573554889 /nfs/dbraw/zinc/55/48/89/573554889.db2.gz NVXWFYNPGUPZQD-UHFFFAOYSA-N 0 0 168.225 0.819 10 0 ACAERN C[C@H](CO)c1nc(N)nc(Cl)n1 238438983 573554903 /nfs/dbraw/zinc/55/49/03/573554903.db2.gz CFRVGMZMCCHXHW-GSVOUGTGSA-N 0 0 188.618 0.203 10 0 ACAERN COc1c(-c2ccco2)c(=O)c1=O 197040433 573554922 /nfs/dbraw/zinc/55/49/22/573554922.db2.gz ITYJSOUCXRAMMM-UHFFFAOYSA-N 0 0 178.143 0.551 10 0 ACAERN C[C@@H]1CN(C#N)C(=O)N1C 259506130 573554942 /nfs/dbraw/zinc/55/49/42/573554942.db2.gz QPNRSNQPSCHRKE-RXMQYKEDSA-N 0 0 139.158 0.223 10 0 ACAERN C[C@H](O)c1cccc([C@H]([NH3+])C(=O)[O-])c1 259505294 573554949 /nfs/dbraw/zinc/55/49/49/573554949.db2.gz RIROYLUUZWXBSA-RCOVLWMOSA-N 0 0 195.218 0.824 10 0 ACAERN Cc1nn(C2C[NH2+]C2)c(C)c1C(=O)[O-] 257830215 573554961 /nfs/dbraw/zinc/55/49/61/573554961.db2.gz IYQYAJXAEFKBAB-UHFFFAOYSA-N 0 0 195.222 0.342 10 0 ACAERN CC(=O)c1n[nH]nc1C1CC1 75395321 573554992 /nfs/dbraw/zinc/55/49/92/573554992.db2.gz DQSVLAZLVFGOFW-UHFFFAOYSA-N 0 0 151.169 0.885 10 0 ACAERN C[C@@]12CCC[C@@](CO)(C1)C(=O)O2 238439114 573554996 /nfs/dbraw/zinc/55/49/96/573554996.db2.gz AYPYSHCIKWDZFG-BDAKNGLRSA-N 0 0 170.208 0.855 10 0 ACAERN NCC(F)(F)[C@]1(O)CCCOC1 257826513 573555077 /nfs/dbraw/zinc/55/50/77/573555077.db2.gz HORXIAFIHLAFFU-LURJTMIESA-N 0 0 181.182 0.122 10 0 ACAERN CCC[C@H](C[NH3+])[N-]C(=O)C(F)(F)F 83567370 573555103 /nfs/dbraw/zinc/55/51/03/573555103.db2.gz DYUKJOFISAGSLE-RXMQYKEDSA-N 0 0 198.188 0.792 10 0 ACAERN C[C@H](N)c1ncc([C@@H]2COCCO2)o1 83554669 573555161 /nfs/dbraw/zinc/55/51/61/573555161.db2.gz UAYICCGQEKZOBD-XPUUQOCRSA-N 0 0 198.222 0.782 10 0 ACAERN OC[C@@]1(O)CCCc2ccc(O)cc21 257830223 573555287 /nfs/dbraw/zinc/55/52/87/573555287.db2.gz IYUUWKOEZCZIFN-NSHDSACASA-N 0 0 194.230 0.908 10 0 ACAERN COc1nnc(N)cc1SC 238438646 573555296 /nfs/dbraw/zinc/55/52/96/573555296.db2.gz GKGGWLKCLIFUGI-UHFFFAOYSA-N 0 0 171.225 0.789 10 0 ACAERN CN(C)c1cc(O)ccc1C(N)=O 95711803 573555310 /nfs/dbraw/zinc/55/53/10/573555310.db2.gz MNVWYHRTSPFACA-UHFFFAOYSA-N 0 0 180.207 0.557 10 0 ACAERN O=C1N[C@H](c2ccccc2)[C@H](CO)O1 197045991 573555314 /nfs/dbraw/zinc/55/53/14/573555314.db2.gz KNHNEIAGGFUIFW-DTWKUNHWSA-N 0 0 193.202 0.828 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cnn2ccsc12 82385262 573555337 /nfs/dbraw/zinc/55/53/37/573555337.db2.gz SNGIEQFLTICSGM-YFKPBYRVSA-N 0 0 197.219 0.480 10 0 ACAERN CNC(=O)c1ccccc1NO 223145913 573555343 /nfs/dbraw/zinc/55/53/43/573555343.db2.gz LEVDNXUJIJHHCS-UHFFFAOYSA-N 0 0 166.180 0.847 10 0 ACAERN NOC[C@@H](O)COCc1ccccc1 236314453 573555367 /nfs/dbraw/zinc/55/53/67/573555367.db2.gz QQRVGYUEQFOKEQ-JTQLQIEISA-N 0 0 197.234 0.454 10 0 ACAERN O=C1CCNN1c1ccc(CO)cc1 257830112 573555407 /nfs/dbraw/zinc/55/54/07/573555407.db2.gz IWKCQQFWQHQOHL-UHFFFAOYSA-N 0 0 192.218 0.420 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)NCCOC 393585710 573555417 /nfs/dbraw/zinc/55/54/17/573555417.db2.gz RVIKWDBDGOQAEW-SFYZADRCSA-N 0 0 189.255 0.156 10 0 ACAERN CN(C)[C@@H](NN)c1cccc(F)c1 259119839 573555440 /nfs/dbraw/zinc/55/54/40/573555440.db2.gz IQEWPSONQJWLTD-SECBINFHSA-N 0 0 183.230 0.849 10 0 ACAERN NC(=O)c1nc(C2CCC2)c[nH]1 259120468 573555460 /nfs/dbraw/zinc/55/54/60/573555460.db2.gz PZCYPLBKSCMNMM-UHFFFAOYSA-N 0 0 165.196 0.776 10 0 ACAERN CCNc1nc(-c2ccn(C)n2)no1 83574669 573559954 /nfs/dbraw/zinc/55/99/54/573559954.db2.gz CIDDPBVDDMVISD-UHFFFAOYSA-N 0 0 193.210 0.902 10 0 ACAERN C[C@H]1C[C@H](COC(N)=O)CO1 238440383 573559965 /nfs/dbraw/zinc/55/99/65/573559965.db2.gz QDCUQNGLJHYNPQ-WDSKDSINSA-N 0 0 159.185 0.507 10 0 ACAERN Cn1ccc([C@@H](N)c2cncnc2)n1 83573427 573559976 /nfs/dbraw/zinc/55/99/76/573559976.db2.gz VASGPEFZTQHMLR-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN Cn1ccc([C@H](O)c2cncnc2)n1 83572117 573559988 /nfs/dbraw/zinc/55/99/88/573559988.db2.gz JCYSXZZZKMKTBG-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN Cn1ccc([C@@H](O)c2cnccn2)n1 83572456 573560010 /nfs/dbraw/zinc/56/00/10/573560010.db2.gz FTBDPIWQMQOAPA-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN [NH3+]C12CCC(CC1)C[C@@H]2C(=O)[O-] 145137887 573560011 /nfs/dbraw/zinc/56/00/11/573560011.db2.gz YEDNHHCPPDSTPE-KDIYEYIXSA-N 0 0 169.224 0.979 10 0 ACAERN OC1C[C@@H]2CCC[C@H](C1)C2O 259507421 573560027 /nfs/dbraw/zinc/56/00/27/573560027.db2.gz ZDEPZPIZIPFZFG-QPIHLSAKSA-N 0 0 156.225 0.918 10 0 ACAERN C[NH+](C)CC1(N/C=C/C(=O)[O-])CCC1 393536004 573560031 /nfs/dbraw/zinc/56/00/31/573560031.db2.gz ZKJLFQOEJDRQEC-QPJJXVBHSA-N 0 0 198.266 0.659 10 0 ACAERN CN1CCN(Cc2cc(N)no2)CC1 82385749 573560038 /nfs/dbraw/zinc/56/00/38/573560038.db2.gz GADIFFAPOPSFQM-UHFFFAOYSA-N 0 0 196.254 0.004 10 0 ACAERN Cc1nn(C)cc1-c1ccc(=O)[nH]n1 83569973 573560040 /nfs/dbraw/zinc/56/00/40/573560040.db2.gz NAUYMMQRMGBVTQ-UHFFFAOYSA-N 0 0 190.206 0.891 10 0 ACAERN Cn1ccnc1N1CCCC(=O)C1 83570785 573560066 /nfs/dbraw/zinc/56/00/66/573560066.db2.gz DPRZDKFUMICFMP-UHFFFAOYSA-N 0 0 179.223 0.589 10 0 ACAERN Cc1nc(N)nc(-c2cnn(C)c2)n1 83575055 573560089 /nfs/dbraw/zinc/56/00/89/573560089.db2.gz LILPRYLWWZXUPO-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN O=C1NCCOc2cc(Cl)ncc21 257830866 573560110 /nfs/dbraw/zinc/56/01/10/573560110.db2.gz HIRDAHZEOGFFCT-UHFFFAOYSA-N 0 0 198.609 0.857 10 0 ACAERN O[C@H]1CCCC[C@@H]1C1OCCO1 145147568 573560115 /nfs/dbraw/zinc/56/01/15/573560115.db2.gz XIOVVSKIBGHZDH-YUMQZZPRSA-N 0 0 172.224 0.910 10 0 ACAERN CC(C)CNC(=O)c1cnoc1N 257830576 573560120 /nfs/dbraw/zinc/56/01/20/573560120.db2.gz JHPJCDORVYPHCS-UHFFFAOYSA-N 0 0 183.211 0.643 10 0 ACAERN C[C@](O)(C[NH2+]CC1CCC1)C(=O)[O-] 130371889 573560125 /nfs/dbraw/zinc/56/01/25/573560125.db2.gz RNAXLIUMZOJARN-VIFPVBQESA-N 0 0 187.239 0.212 10 0 ACAERN CONCC(F)F 78642935 573560144 /nfs/dbraw/zinc/56/01/44/573560144.db2.gz VRTCCKRWHIVXMJ-UHFFFAOYSA-N 0 0 111.091 0.403 10 0 ACAERN C[C@@H](O)c1nc(-c2ccn(C)n2)no1 83574968 573560149 /nfs/dbraw/zinc/56/01/49/573560149.db2.gz JMJKVEFOXDIWCE-RXMQYKEDSA-N 0 0 194.194 0.523 10 0 ACAERN COc1ncc2c(n1)NCC2 145137241 573560157 /nfs/dbraw/zinc/56/01/57/573560157.db2.gz PTZDJHBOHSNTRS-UHFFFAOYSA-N 0 0 151.169 0.453 10 0 ACAERN Cc1nc(-c2nc(N)n[nH]2)cs1 83575222 573560168 /nfs/dbraw/zinc/56/01/68/573560168.db2.gz KYMGNNMBPWYLNN-UHFFFAOYSA-N 0 0 181.224 0.819 10 0 ACAERN Cn1cc([C@H](N)c2nccn2C)cn1 83572797 573560177 /nfs/dbraw/zinc/56/01/77/573560177.db2.gz OQCAAWQJAQAIRH-QMMMGPOBSA-N 0 0 191.238 0.202 10 0 ACAERN Nc1ccc(N)c(SCCO)c1 145133103 573560182 /nfs/dbraw/zinc/56/01/82/573560182.db2.gz AQXYKJJKOHLBFB-UHFFFAOYSA-N 0 0 184.264 0.935 10 0 ACAERN COc1c(CON)ccc(O)c1F 258061942 573560194 /nfs/dbraw/zinc/56/01/94/573560194.db2.gz LOOYFPBFOVKUFH-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN C[C@H](O)C[C@H](C)[C@](C)(O)C[C@H](C)O 393535956 573560201 /nfs/dbraw/zinc/56/02/01/573560201.db2.gz DXLZTDNYTYKSLN-AATLWQCWSA-N 0 0 190.283 0.915 10 0 ACAERN CC(=O)N1CCCCC[C@H]1C(=O)CN 259509552 573560214 /nfs/dbraw/zinc/56/02/14/573560214.db2.gz ZLHLABLHGJFQGL-VIFPVBQESA-N 0 0 198.266 0.305 10 0 ACAERN Nc1ccc(F)c(F)c1-n1cnnn1 236349728 573560223 /nfs/dbraw/zinc/56/02/23/573560223.db2.gz GJLYMZOGTBRGDT-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN Cn1cc(-c2nccc(C=O)n2)cn1 83574701 573560233 /nfs/dbraw/zinc/56/02/33/573560233.db2.gz FROCUYCOAGDLOL-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN Cc1nnsc1-c1nnc(N)o1 83575223 573560242 /nfs/dbraw/zinc/56/02/42/573560242.db2.gz STSWVCPFDDRYDX-UHFFFAOYSA-N 0 0 183.196 0.479 10 0 ACAERN CC[C@@H]1CN(C#N)C(=O)N1 259509841 573560254 /nfs/dbraw/zinc/56/02/54/573560254.db2.gz QUEZIVIXHLLRCY-RXMQYKEDSA-N 0 0 139.158 0.271 10 0 ACAERN NOC[C@H](F)C1CC1 259509479 573560259 /nfs/dbraw/zinc/56/02/59/573560259.db2.gz ZISZQHFOYHGCFR-YFKPBYRVSA-N 0 0 119.139 0.625 10 0 ACAERN CC(=O)c1nc(-c2cnn(C)c2)no1 83574957 573560279 /nfs/dbraw/zinc/56/02/79/573560279.db2.gz LPZBVMMYOVDCDH-UHFFFAOYSA-N 0 0 192.178 0.673 10 0 ACAERN Cn1ccc(C(=O)[C@@H]2CCOC2)n1 83571824 573560290 /nfs/dbraw/zinc/56/02/90/573560290.db2.gz VKHOPVZIOFXWIX-SSDOTTSWSA-N 0 0 180.207 0.639 10 0 ACAERN CC(=O)CN1N[C@@](C)(C(C)C)CC1=O 257830820 573560297 /nfs/dbraw/zinc/56/02/97/573560297.db2.gz HHLMOPADDYVUDZ-SNVBAGLBSA-N 0 0 198.266 0.727 10 0 ACAERN Cn1ccc([C@H](O)[C@@H]2CCOC2)n1 83572263 573560319 /nfs/dbraw/zinc/56/03/19/573560319.db2.gz JZMFBVFYXZIJNE-VXNVDRBHSA-N 0 0 182.223 0.490 10 0 ACAERN CC(C)(CO)C1COC1 585144670 573560350 /nfs/dbraw/zinc/56/03/50/573560350.db2.gz LFFAXWXZDRUOQK-UHFFFAOYSA-N 0 0 130.187 0.651 10 0 ACAERN Cn1ccc([C@@H](O)[C@@H]2CCOC2)n1 83572264 573560359 /nfs/dbraw/zinc/56/03/59/573560359.db2.gz JZMFBVFYXZIJNE-APPZFPTMSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1ccc([C@@H](O)C2CC2)n1 83572349 573560369 /nfs/dbraw/zinc/56/03/69/573560369.db2.gz LOBHCXPFDCKBEQ-QMMMGPOBSA-N 0 0 152.197 0.864 10 0 ACAERN CNc1ccnc(-c2ccn(C)n2)n1 83574589 573560379 /nfs/dbraw/zinc/56/03/79/573560379.db2.gz BMDCPIVWOUUYHH-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CC(=O)CN1N[C@](C)(C(C)C)CC1=O 257830819 573560388 /nfs/dbraw/zinc/56/03/88/573560388.db2.gz HHLMOPADDYVUDZ-JTQLQIEISA-N 0 0 198.266 0.727 10 0 ACAERN Cc1nc([C@@H](N)c2ncn(C)n2)co1 714713448 573560395 /nfs/dbraw/zinc/56/03/95/573560395.db2.gz QFETVAMPJSBRAR-SSDOTTSWSA-N 0 0 193.210 0.160 10 0 ACAERN Cn1ccc(-c2noc(N)n2)n1 83574657 573560459 /nfs/dbraw/zinc/56/04/59/573560459.db2.gz ILNQFDPSRJPWLD-UHFFFAOYSA-N 0 0 165.156 0.052 10 0 ACAERN CCOC(=N)c1ccn(C)n1 83574280 573560468 /nfs/dbraw/zinc/56/04/68/573560468.db2.gz WBIPKVSOLNHGQO-UHFFFAOYSA-N 0 0 153.185 0.782 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1CCC[C@H]2[NH3+] 258062026 573560469 /nfs/dbraw/zinc/56/04/69/573560469.db2.gz CAQIGTOUOBTJPM-ZCFIWIBFSA-N 0 0 195.222 0.683 10 0 ACAERN COC(=O)CC(F)F 78644019 573560503 /nfs/dbraw/zinc/56/05/03/573560503.db2.gz VKWKRFYQWSAEFV-UHFFFAOYSA-N 0 0 124.086 0.815 10 0 ACAERN [NH3+]CC[C@H](C(=O)[O-])C(F)F 257830736 573560548 /nfs/dbraw/zinc/56/05/48/573560548.db2.gz JEHKANKDANUFKZ-VKHMYHEASA-N 0 0 153.128 0.301 10 0 ACAERN Cn1c2c(c(N)cc1=O)CCSC2 82385718 573560571 /nfs/dbraw/zinc/56/05/71/573560571.db2.gz NAIWBGGXTOAVKS-UHFFFAOYSA-N 0 0 196.275 0.757 10 0 ACAERN Cn1ccc([C@H](O)c2cnccn2)n1 83572455 573560574 /nfs/dbraw/zinc/56/05/74/573560574.db2.gz FTBDPIWQMQOAPA-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN C[C@@]12CCC[C@@]1(O)OCC2=O 238439864 573560578 /nfs/dbraw/zinc/56/05/78/573560578.db2.gz MZKZSDDNPXIGFE-JGVFFNPUSA-N 0 0 156.181 0.465 10 0 ACAERN NC(=O)[C@H](F)C1CCC1 259507479 573560597 /nfs/dbraw/zinc/56/05/97/573560597.db2.gz ZFTDHSNFYWVLBW-RXMQYKEDSA-N 0 0 131.150 0.610 10 0 ACAERN Cc1nnsc1-c1nc(N)n[nH]1 83575220 573560603 /nfs/dbraw/zinc/56/06/03/573560603.db2.gz HEMPZPJOEGZXHA-UHFFFAOYSA-N 0 0 182.212 0.214 10 0 ACAERN CC(C)(O)C(=O)Oc1ccccn1 259614382 573560604 /nfs/dbraw/zinc/56/06/04/573560604.db2.gz QPMGKIDAPHOCPP-UHFFFAOYSA-N 0 0 181.191 0.758 10 0 ACAERN Cc1nn(C)cc1-c1c[nH]c(C=O)n1 75408165 573560646 /nfs/dbraw/zinc/56/06/46/573560646.db2.gz AFVPZQLQGWMTHA-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN Cn1cc(-c2nc(C=O)c[nH]2)cn1 83575081 573560650 /nfs/dbraw/zinc/56/06/50/573560650.db2.gz SYUOKQWSYVLSNK-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN CSc1ncc(C)c(C(N)=O)n1 238440299 573560677 /nfs/dbraw/zinc/56/06/77/573560677.db2.gz LGHDZMXYOWRERP-UHFFFAOYSA-N 0 0 183.236 0.606 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@H]1O 689971367 573560693 /nfs/dbraw/zinc/56/06/93/573560693.db2.gz DZTSXVBFGJAEDV-RBXMUDONSA-N 0 0 199.250 0.051 10 0 ACAERN NC1=NO[C@H](C2CC2)C1 257830503 573560707 /nfs/dbraw/zinc/56/07/07/573560707.db2.gz JRBVQHJMWGLKMG-YFKPBYRVSA-N 0 0 126.159 0.458 10 0 ACAERN CC(C)C[C@@H](CO)N1C(=O)CCC1=O 40798001 573560708 /nfs/dbraw/zinc/56/07/08/573560708.db2.gz WUDXJBZYNYUFCF-QMMMGPOBSA-N 0 0 199.250 0.542 10 0 ACAERN CC(C)SCC(=O)N1CCCN1 393536978 573560711 /nfs/dbraw/zinc/56/07/11/573560711.db2.gz LDCLGMJQVSLTAL-UHFFFAOYSA-N 0 0 188.296 0.865 10 0 ACAERN Cc1c2cc(N)cnc2nn1C 107400903 573566060 /nfs/dbraw/zinc/56/60/60/573566060.db2.gz NDIGELYMFBSCCJ-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN Cn1ccnc1[C@H](O)c1csnn1 83592263 573565370 /nfs/dbraw/zinc/56/53/70/573565370.db2.gz DZPBAORWQUCNEW-ZCFIWIBFSA-N 0 0 196.235 0.353 10 0 ACAERN Nc1noc(-c2csnn2)n1 83592327 573565403 /nfs/dbraw/zinc/56/54/03/573565403.db2.gz HKRXDXJNERPFQZ-UHFFFAOYSA-N 0 0 169.169 0.170 10 0 ACAERN Cn1ccnc1[C@@H](O)c1cnns1 83592913 573565411 /nfs/dbraw/zinc/56/54/11/573565411.db2.gz QSSBWWLDSKEQMZ-LURJTMIESA-N 0 0 196.235 0.353 10 0 ACAERN NCc1noc(-c2csnn2)n1 83592274 573565494 /nfs/dbraw/zinc/56/54/94/573565494.db2.gz ZXWNKJDJNPJONT-UHFFFAOYSA-N 0 0 183.196 0.047 10 0 ACAERN C[C@@H]1CC[N@@H+]1CCC(=O)[O-] 86683113 573565549 /nfs/dbraw/zinc/56/55/49/573565549.db2.gz JAJFSMHGCXGCSU-ZCFIWIBFSA-N 0 0 143.186 0.555 10 0 ACAERN C[C@H]([NH+](C)C)C1(C(=O)[O-])CC1 259513892 573565579 /nfs/dbraw/zinc/56/55/79/573565579.db2.gz ZSDQISJISYFQJG-LURJTMIESA-N 0 0 157.213 0.801 10 0 ACAERN C[C@@H]1[C@@H](C(N)=O)CC[C@@]1(C)C(N)=O 238432732 573565584 /nfs/dbraw/zinc/56/55/84/573565584.db2.gz CNNGMMGCDRGXEC-QIOHGKGESA-N 0 0 184.239 0.009 10 0 ACAERN O=C([O-])[C@]12CCC[N@@H+]1CCC2(F)F 257831378 573565585 /nfs/dbraw/zinc/56/55/85/573565585.db2.gz JJDPFYDESAOWPS-ZETCQYMHSA-N 0 0 191.177 0.945 10 0 ACAERN CC(=O)O[C@@H]1C[C@@H](C)NC(=S)N1 238432812 573565617 /nfs/dbraw/zinc/56/56/17/573565617.db2.gz USQZQFDCMBLRJE-INEUFUBQSA-N 0 0 188.252 0.132 10 0 ACAERN CCOC(=O)[C@@H]1[C@@H](C)[C@H]1O 259512610 573565621 /nfs/dbraw/zinc/56/56/21/573565621.db2.gz CDJWVFBPFXPDIL-HSUXUTPPSA-N 0 0 144.170 0.176 10 0 ACAERN c1nc([C@H]2CSCCN2)no1 257831556 573565636 /nfs/dbraw/zinc/56/56/36/573565636.db2.gz JSOSNRFABXFKGT-RXMQYKEDSA-N 0 0 171.225 0.447 10 0 ACAERN CNCc1noc(-c2cnns2)n1 83592954 573565641 /nfs/dbraw/zinc/56/56/41/573565641.db2.gz TUHHWQGJEVNNMD-UHFFFAOYSA-N 0 0 197.223 0.308 10 0 ACAERN O=C([O-])CC[NH+]1CC2(CCOCC2)C1 86683088 573565648 /nfs/dbraw/zinc/56/56/48/573565648.db2.gz FJVLURMMMHZAOY-UHFFFAOYSA-N 0 0 199.250 0.574 10 0 ACAERN Cc1nn([C@H](C)C2CC2)c(=O)c(=O)[n-]1 238432488 573565665 /nfs/dbraw/zinc/56/56/65/573565665.db2.gz RJKQCKFIUVBIPN-RXMQYKEDSA-N 0 0 195.222 0.211 10 0 ACAERN C[C@H](CO)Cc1nnn2ccccc12 238432664 573565685 /nfs/dbraw/zinc/56/56/85/573565685.db2.gz NTYGKSYDANFAOD-QMMMGPOBSA-N 0 0 191.234 0.900 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1C[NH2+]C1CCOCC1 258780580 573565719 /nfs/dbraw/zinc/56/57/19/573565719.db2.gz BNNAKCWDQKOPFT-IONNQARKSA-N 0 0 199.250 0.476 10 0 ACAERN Cc1nc(-c2cnns2)n[nH]1 83592734 573565732 /nfs/dbraw/zinc/56/57/32/573565732.db2.gz MHPVVLRIQZTFBW-UHFFFAOYSA-N 0 0 167.197 0.632 10 0 ACAERN NC(=O)S(=O)(=O)c1cccs1 259112841 573565751 /nfs/dbraw/zinc/56/57/51/573565751.db2.gz BCKYPYUANBLPIM-UHFFFAOYSA-N 0 0 191.233 0.601 10 0 ACAERN C[C@@H](O)[C@@H]1CC(N(C)C)=NC(=O)N1C 238433096 573565790 /nfs/dbraw/zinc/56/57/90/573565790.db2.gz XQZUZDRILPBEAK-RQJHMYQMSA-N 0 0 199.254 0.151 10 0 ACAERN COC1(O)CSC1 257831636 573565806 /nfs/dbraw/zinc/56/58/06/573565806.db2.gz KFRABBGOSHDPDW-UHFFFAOYSA-N 0 0 120.173 0.068 10 0 ACAERN C[C@@H](C[C@H]1CCCS1(=O)=O)ON 259511354 573565809 /nfs/dbraw/zinc/56/58/09/573565809.db2.gz RUUWMAOVIJRPLS-NKWVEPMBSA-N 0 0 193.268 0.233 10 0 ACAERN C[C@@H]1Oc2ccccc2[C@@H](O)[C@@H]1[NH3+] 238432558 573566063 /nfs/dbraw/zinc/56/60/63/573566063.db2.gz JSCYOAYIUAOUQS-WQGWLQIFSA-N 0 0 179.219 0.828 10 0 ACAERN Cn1ccnc1[C@@H](O)c1csnn1 83592265 573565834 /nfs/dbraw/zinc/56/58/34/573565834.db2.gz DZPBAORWQUCNEW-LURJTMIESA-N 0 0 196.235 0.353 10 0 ACAERN CC1(C)CN(Cc2c[nH]nc2N)C1 86680638 573566065 /nfs/dbraw/zinc/56/60/65/573566065.db2.gz QMOYWXXAKONNGI-UHFFFAOYSA-N 0 0 180.255 0.834 10 0 ACAERN CC(C)c1cnnc(CCCO)n1 257831457 573565852 /nfs/dbraw/zinc/56/58/52/573565852.db2.gz JRAXKHBJUZCBFF-UHFFFAOYSA-N 0 0 181.239 0.920 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@@H]1CCO 145240776 573565865 /nfs/dbraw/zinc/56/58/65/573565865.db2.gz QKFABPUOJMTLQR-RQJHMYQMSA-N 0 0 157.213 0.139 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cnns1 83592689 573565973 /nfs/dbraw/zinc/56/59/73/573565973.db2.gz IYZYAAQANVWMDR-SCSAIBSYSA-N 0 0 199.235 0.245 10 0 ACAERN COCc1nnsc1C=O 107400037 573565980 /nfs/dbraw/zinc/56/59/80/573565980.db2.gz LYKFMMRWYVAELP-UHFFFAOYSA-N 0 0 158.182 0.497 10 0 ACAERN CN(C(N)=O)c1cc[nH]c1 258782569 573565982 /nfs/dbraw/zinc/56/59/82/573565982.db2.gz YQHREYVFKNVXIB-UHFFFAOYSA-N 0 0 139.158 0.530 10 0 ACAERN Cc1ncc(C[NH2+][C@@H](C)[C@@H](C)O)cn1 308633398 573566039 /nfs/dbraw/zinc/56/60/39/573566039.db2.gz ZWRTVAFZHAEYBP-JGVFFNPUSA-N 0 0 195.266 0.644 10 0 ACAERN C[C@@H]1C(=O)NC(=O)N2CCC[C@@H]12 224327672 573568339 /nfs/dbraw/zinc/56/83/39/573568339.db2.gz WOLDJWASDRDXRA-WDSKDSINSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H](O)CCC[C@H]1CO1 238432327 573568366 /nfs/dbraw/zinc/56/83/66/573568366.db2.gz FUSPWPGCBUGNID-RQJHMYQMSA-N 0 0 130.187 0.936 10 0 ACAERN CCCOC[C@@H](O)[C@H](O)CC 233229994 573568422 /nfs/dbraw/zinc/56/84/22/573568422.db2.gz YXGXNYGNRYBWFJ-HTQZYQBOSA-N 0 0 162.229 0.545 10 0 ACAERN CCC[C@@H]1NC(=S)NC1=O 95783945 573568498 /nfs/dbraw/zinc/56/84/98/573568498.db2.gz PMIBQXJKSCHHNO-BYPYZUCNSA-N 0 0 158.226 0.159 10 0 ACAERN CCC[C@H]1NC(=S)NC1=O 95783943 573568514 /nfs/dbraw/zinc/56/85/14/573568514.db2.gz PMIBQXJKSCHHNO-SCSAIBSYSA-N 0 0 158.226 0.159 10 0 ACAERN COC(=O)C1([C@@H](N)C(F)(F)F)CC1 258064454 573568525 /nfs/dbraw/zinc/56/85/25/573568525.db2.gz KXFLQSQWADXUEO-SCSAIBSYSA-N 0 0 197.156 0.829 10 0 ACAERN COc1ncc(C[NH3+])cc1C(=O)[O-] 257831903 573568539 /nfs/dbraw/zinc/56/85/39/573568539.db2.gz JURLYZBRHPKTCH-UHFFFAOYSA-N 0 0 182.179 0.247 10 0 ACAERN CC[C@](C)(CC(=O)[O-])[NH2+]C 83611700 573568541 /nfs/dbraw/zinc/56/85/41/573568541.db2.gz CNPLBOYSLAGSGV-SSDOTTSWSA-N 0 0 145.202 0.849 10 0 ACAERN O=C1CC[C@H](CO)N1C/C=C\C1CC1 308623851 573568548 /nfs/dbraw/zinc/56/85/48/573568548.db2.gz INUZLEQKAROZTC-JWXWKVPASA-N 0 0 195.262 0.936 10 0 ACAERN C[C@H]1C(=O)NC(=O)N2CCC[C@@H]12 224327631 573568577 /nfs/dbraw/zinc/56/85/77/573568577.db2.gz WOLDJWASDRDXRA-RITPCOANSA-N 0 0 168.196 0.337 10 0 ACAERN CCN1CCC[C@@H]1[C@H]1[NH2+][C@@H](C)CO1 258502810 573568608 /nfs/dbraw/zinc/56/86/08/573568608.db2.gz MBXFVYXUVXADPT-AEJSXWLSSA-N 0 0 184.283 0.805 10 0 ACAERN CC(C)OC(=O)c1cnoc1N 75422838 573568622 /nfs/dbraw/zinc/56/86/22/573568622.db2.gz CDLKZXVRRWIJCK-UHFFFAOYSA-N 0 0 170.168 0.822 10 0 ACAERN O=C([O-])C[NH+]1CC2(CC2)C1 86683069 573568631 /nfs/dbraw/zinc/56/86/31/573568631.db2.gz WDJJLYDPYXYVAV-UHFFFAOYSA-N 0 0 141.170 0.167 10 0 ACAERN COC1(c2ccncc2)COC1 258779676 573568656 /nfs/dbraw/zinc/56/86/56/573568656.db2.gz UPFCMRUOKLKAAV-UHFFFAOYSA-N 0 0 165.192 0.954 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cncc(N)n1 235619416 573568685 /nfs/dbraw/zinc/56/86/85/573568685.db2.gz UNKCJBHKYAEESU-WDSKDSINSA-N 0 0 192.222 0.197 10 0 ACAERN COC(=O)[C@H]1N[C@@H](C)COC1(C)C 215533017 573568688 /nfs/dbraw/zinc/56/86/88/573568688.db2.gz GJUYEIZAUNFHBQ-NKWVEPMBSA-N 0 0 187.239 0.315 10 0 ACAERN CC[C@H]1N[C@@H](C)N(CCCF)C1=O 393537178 573568689 /nfs/dbraw/zinc/56/86/89/573568689.db2.gz IXHLWRSKFTVRGY-HTQZYQBOSA-N 0 0 188.246 0.902 10 0 ACAERN CC(F)(F)CCNC(=O)OCCO 393641696 573568722 /nfs/dbraw/zinc/56/87/22/573568722.db2.gz XHECVXGYBQXBLH-UHFFFAOYSA-N 0 0 197.181 0.750 10 0 ACAERN COC(=O)Cc1cc2n(c1)CCOC2 259512263 573568740 /nfs/dbraw/zinc/56/87/40/573568740.db2.gz ACUKWISMCYGHKP-UHFFFAOYSA-N 0 0 195.218 0.734 10 0 ACAERN C1CC1C1=N[C@@H]2C[NH2+]C[C@H]2O1 258062774 573568807 /nfs/dbraw/zinc/56/88/07/573568807.db2.gz SDQYGNILUNCTDU-RNFRBKRXSA-N 0 0 152.197 0.166 10 0 ACAERN C[C@]12CCC[C@@H]1C(=O)NC2 211914249 573568815 /nfs/dbraw/zinc/56/88/15/573568815.db2.gz IQRJBUIBTZJMAJ-HTRCEHHLSA-N 0 0 139.198 0.923 10 0 ACAERN CCCNC(=O)C[NH2+]Cc1cn[nH]c1 308625706 573568842 /nfs/dbraw/zinc/56/88/42/573568842.db2.gz VYNUZTWIHBIHBD-UHFFFAOYSA-N 0 0 196.254 0.026 10 0 ACAERN COCC[C@@H]1OC[C@H](CCO)O1 258777899 573568850 /nfs/dbraw/zinc/56/88/50/573568850.db2.gz PXYLGAFHSTYIBK-JGVFFNPUSA-N 0 0 176.212 0.147 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1C[NH2+]C1CCOCC1 258780582 573568880 /nfs/dbraw/zinc/56/88/80/573568880.db2.gz BNNAKCWDQKOPFT-VXNVDRBHSA-N 0 0 199.250 0.476 10 0 ACAERN Cc1ncc(C[NH2+][C@H](C)[C@H](C)O)cn1 308633399 573568896 /nfs/dbraw/zinc/56/88/96/573568896.db2.gz ZWRTVAFZHAEYBP-SFYZADRCSA-N 0 0 195.266 0.644 10 0 ACAERN Nc1cccc([C@H]2NCCC2=O)c1 257832339 573568907 /nfs/dbraw/zinc/56/89/07/573568907.db2.gz KACAAOPEVPTODT-SNVBAGLBSA-N 0 0 176.219 0.872 10 0 ACAERN c1nc(CCNc2nncs2)c[nH]1 83610737 573568928 /nfs/dbraw/zinc/56/89/28/573568928.db2.gz PNSPEVBNCCKKKT-UHFFFAOYSA-N 0 0 195.251 0.916 10 0 ACAERN COC(=O)C1(O)CCC(=O)CC1 145393713 573568958 /nfs/dbraw/zinc/56/89/58/573568958.db2.gz AFZOVBQXISXEOW-UHFFFAOYSA-N 0 0 172.180 0.034 10 0 ACAERN CCOC(=O)[C@@H]1[C@H](C)[C@H]1O 259512612 573568974 /nfs/dbraw/zinc/56/89/74/573568974.db2.gz CDJWVFBPFXPDIL-KVQBGUIXSA-N 0 0 144.170 0.176 10 0 ACAERN CC1C[NH+](CCC(=O)[O-])C1 86683101 573569006 /nfs/dbraw/zinc/56/90/06/573569006.db2.gz IBYJHUAYYFLIII-UHFFFAOYSA-N 0 0 143.186 0.413 10 0 ACAERN O=C([O-])C[NH+]1CC2(CCC2)C1 86683036 573569012 /nfs/dbraw/zinc/56/90/12/573569012.db2.gz GKXFKKZINUSFNQ-UHFFFAOYSA-N 0 0 155.197 0.557 10 0 ACAERN Cc1nc(N(C)C)cc(N(C)C#N)n1 258781078 573569806 /nfs/dbraw/zinc/56/98/06/573569806.db2.gz RGSVNPGYLXWKHA-UHFFFAOYSA-N 0 0 191.238 0.768 10 0 ACAERN CC[C@@](C)(OC)C(=O)c1cnn(C)n1 308623745 573569833 /nfs/dbraw/zinc/56/98/33/573569833.db2.gz YLUUSJHRIIBMCM-SECBINFHSA-N 0 0 197.238 0.813 10 0 ACAERN CN[C@H](C)c1nnc2c(n1)CCC2 257832013 573569834 /nfs/dbraw/zinc/56/98/34/573569834.db2.gz JXMUICXTHAGGRV-ZCFIWIBFSA-N 0 0 178.239 0.641 10 0 ACAERN COCC[C@H]1OC[C@@H](CCO)O1 258777903 573569836 /nfs/dbraw/zinc/56/98/36/573569836.db2.gz PXYLGAFHSTYIBK-SFYZADRCSA-N 0 0 176.212 0.147 10 0 ACAERN COc1cc(=O)c(C)cc(=O)[nH]1 238444024 573569876 /nfs/dbraw/zinc/56/98/76/573569876.db2.gz SPBKFZGCZUYZLA-UHFFFAOYSA-N 0 0 167.164 0.052 10 0 ACAERN CC[C@@H]1N[C@H](C)N(CCCF)C1=O 393537186 573569884 /nfs/dbraw/zinc/56/98/84/573569884.db2.gz IXHLWRSKFTVRGY-YUMQZZPRSA-N 0 0 188.246 0.902 10 0 ACAERN Nc1nc2c(o1)C[C@H](O)CC2 211920433 573569891 /nfs/dbraw/zinc/56/98/91/573569891.db2.gz XBNYUBRCZXBBFH-SCSAIBSYSA-N 0 0 154.169 0.106 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCO[C@@H](C)C1 83611477 573569903 /nfs/dbraw/zinc/56/99/03/573569903.db2.gz HEDUYTDOVVJLAX-IONNQARKSA-N 0 0 187.239 0.618 10 0 ACAERN COC(=O)[C@@H]1CCC[C@]12CNC(=O)C2 215539065 573569941 /nfs/dbraw/zinc/56/99/41/573569941.db2.gz AJKINRYJYCGWCG-XVKPBYJWSA-N 0 0 197.234 0.466 10 0 ACAERN COC(=O)[C@H]1CC[C@@]2(CNC(=O)C2)C1 215535730 573570015 /nfs/dbraw/zinc/57/00/15/573570015.db2.gz YXIQUPAHRZXQBJ-OIBJUYFYSA-N 0 0 197.234 0.466 10 0 ACAERN C[C@H]1C(=O)CCC2=C1C(=O)OC2 238433297 573570062 /nfs/dbraw/zinc/57/00/62/573570062.db2.gz UUZIPJYRNIGDOR-YFKPBYRVSA-N 0 0 166.176 0.839 10 0 ACAERN C[C@H]1CC[C@H](NC(N)=O)C(=O)C1 238443935 573570080 /nfs/dbraw/zinc/57/00/80/573570080.db2.gz DYVUSLPCYFTLOS-WDSKDSINSA-N 0 0 170.212 0.412 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCCOCC1 83611669 573570091 /nfs/dbraw/zinc/57/00/91/573570091.db2.gz ACKCRUIJIZKWDB-SECBINFHSA-N 0 0 187.239 0.620 10 0 ACAERN C[C@H](O)/C=C1\C=CC(=O)O1 238433681 573570104 /nfs/dbraw/zinc/57/01/04/573570104.db2.gz NDUAWCGKBPIWMJ-WHEKYOLUSA-N 0 0 140.138 0.364 10 0 ACAERN CN1CC2(CCOCC2)OC(=O)N1 257832006 573570126 /nfs/dbraw/zinc/57/01/26/573570126.db2.gz JXLREUWKDWTEIA-UHFFFAOYSA-N 0 0 186.211 0.122 10 0 ACAERN OCc1nnc2c(Cl)cccn12 257832333 573570137 /nfs/dbraw/zinc/57/01/37/573570137.db2.gz JZTMLHIGWNKWKY-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN CC(C)c1[nH]nc(N)c1C=O 75430342 573570194 /nfs/dbraw/zinc/57/01/94/573570194.db2.gz RURBUAJOXZEXPJ-UHFFFAOYSA-N 0 0 153.185 0.928 10 0 ACAERN C[C@@H]1CCC(=O)C[S@@]1=O 238433718 573570203 /nfs/dbraw/zinc/57/02/03/573570203.db2.gz JRHWDUNITWTKSC-ANLVUFKYSA-N 0 0 146.211 0.487 10 0 ACAERN C[C@@H]1CC[C@@H](NC(N)=O)C(=O)C1 238444104 573570260 /nfs/dbraw/zinc/57/02/60/573570260.db2.gz DYVUSLPCYFTLOS-PHDIDXHHSA-N 0 0 170.212 0.412 10 0 ACAERN C[C@H](CSC(N)=[NH2+])C(=O)[O-] 238444433 573570281 /nfs/dbraw/zinc/57/02/81/573570281.db2.gz BHLAEZKMXQLTFB-GSVOUGTGSA-N 0 0 162.214 0.334 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])CCO[C@@H](C)C1 83611473 573570303 /nfs/dbraw/zinc/57/03/03/573570303.db2.gz HEDUYTDOVVJLAX-CBAPKCEASA-N 0 0 187.239 0.618 10 0 ACAERN C[C@H]1C[C@H](O)S1 238444395 573570314 /nfs/dbraw/zinc/57/03/14/573570314.db2.gz ZPKWDCJATWOIGS-IUYQGCFVSA-N 0 0 104.174 0.830 10 0 ACAERN O=C1[C@H](O)CCCN1C1CCCC1 259513578 573570407 /nfs/dbraw/zinc/57/04/07/573570407.db2.gz UQSQEKRESVOAQM-SECBINFHSA-N 0 0 183.251 0.912 10 0 ACAERN C[C@H]1CC[N@@H+]1C(C)(C)C(=O)[O-] 86684325 573573825 /nfs/dbraw/zinc/57/38/25/573573825.db2.gz NHQNRXANFXQUPW-LURJTMIESA-N 0 0 157.213 0.944 10 0 ACAERN O=C1CCc2c([nH]ccc2=O)N1 197408184 573573835 /nfs/dbraw/zinc/57/38/35/573573835.db2.gz UJNZKJRVNWJGFH-UHFFFAOYSA-N 0 0 164.164 0.260 10 0 ACAERN CC[C@H](C(=O)[O-])[NH+]1CC(C)C1 86683756 573573838 /nfs/dbraw/zinc/57/38/38/573573838.db2.gz BVQBMRALNQDIDC-SSDOTTSWSA-N 0 0 157.213 0.801 10 0 ACAERN CCn1cc([C@@H]2C[C@H](O)[C@H]2C)nn1 715931948 573573843 /nfs/dbraw/zinc/57/38/43/573573843.db2.gz HKKPATFTVBUAFW-OOZYFLPDSA-N 0 0 181.239 0.782 10 0 ACAERN Nc1ccc(NC2(CO)CC2)cc1N 236365331 573573853 /nfs/dbraw/zinc/57/38/53/573573853.db2.gz LSQTYJCIZNFCQN-UHFFFAOYSA-N 0 0 193.250 0.788 10 0 ACAERN COC(=O)[C@@H]1CCC(=O)N[C@H]1C(C)C 215535930 573573870 /nfs/dbraw/zinc/57/38/70/573573870.db2.gz WQXQNRLGZAFMCG-APPZFPTMSA-N 0 0 199.250 0.710 10 0 ACAERN CCn1cc([C@@H]2C[C@@H](O)[C@H]2C)nn1 715931947 573573876 /nfs/dbraw/zinc/57/38/76/573573876.db2.gz HKKPATFTVBUAFW-LKEWCRSYSA-N 0 0 181.239 0.782 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2c[nH]cc21 107402774 573573893 /nfs/dbraw/zinc/57/38/93/573573893.db2.gz DCAXGZPPMSBPMN-MRVPVSSYSA-N 0 0 166.180 0.200 10 0 ACAERN CN(C)CC(=O)c1cnccn1 78677336 573576921 /nfs/dbraw/zinc/57/69/21/573576921.db2.gz VPHFUELKFDNHDB-UHFFFAOYSA-N 0 0 165.196 0.221 10 0 ACAERN C[C@@H]1C(Br)=NO[C@@H]1CO 238445038 573576929 /nfs/dbraw/zinc/57/69/29/573576929.db2.gz RKDIFFFIQFWVKH-IUYQGCFVSA-N 0 0 194.028 0.722 10 0 ACAERN CCN(C)c1cc(NCCO)ncn1 258791552 573576932 /nfs/dbraw/zinc/57/69/32/573576932.db2.gz SDSUXFBERDPSNJ-UHFFFAOYSA-N 0 0 196.254 0.337 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)[C@@H](C)C[C@H](O)O2 238444374 573573304 /nfs/dbraw/zinc/57/33/04/573573304.db2.gz OELKAIPOXQKQEH-YLWLKBPMSA-N 0 0 195.218 0.888 10 0 ACAERN C[C@@H]1CC[N@@H+]1C(C)(C)C(=O)[O-] 86684322 573573333 /nfs/dbraw/zinc/57/33/33/573573333.db2.gz NHQNRXANFXQUPW-ZCFIWIBFSA-N 0 0 157.213 0.944 10 0 ACAERN Cc1c[nH]cc1[C@@H]([NH3+])C(=O)[O-] 238444347 573573336 /nfs/dbraw/zinc/57/33/36/573573336.db2.gz CGGJWUOLWUGGLW-ZCFIWIBFSA-N 0 0 154.169 0.408 10 0 ACAERN CC(C)(F)[C@@](C)(C[NH3+])C(=O)[O-] 257832582 573573374 /nfs/dbraw/zinc/57/33/74/573573374.db2.gz ABFRMQKBMBFNHX-ZETCQYMHSA-N 0 0 163.192 0.784 10 0 ACAERN O=C1CC[C@@H]2O[C@H]1CC[C@@H]2O 197413260 573573383 /nfs/dbraw/zinc/57/33/83/573573383.db2.gz GUKXZHWRPPXJQD-GEVIPFJHSA-N 0 0 156.181 0.258 10 0 ACAERN CC1C[NH+]([C@H]2C=C[C@H](C(=O)[O-])C2)C1 86687125 573573393 /nfs/dbraw/zinc/57/33/93/573573393.db2.gz RFKJREOHCHQWAV-IUCAKERBSA-N 0 0 181.235 0.967 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C 86683774 573573407 /nfs/dbraw/zinc/57/34/07/573573407.db2.gz GVOMPIKLXWVQKR-NKWVEPMBSA-N 0 0 157.213 0.944 10 0 ACAERN COc1ccc(N)c([C@@H](O)CCO)c1 257832480 573573408 /nfs/dbraw/zinc/57/34/08/573573408.db2.gz JUXVAWOAHZDDIP-JTQLQIEISA-N 0 0 197.234 0.693 10 0 ACAERN CC(=O)O[C@@H](C)/C=C/[C@H](C)O 238433376 573573414 /nfs/dbraw/zinc/57/34/14/573573414.db2.gz PJURXQBASVFKJG-UGLWGPHMSA-N 0 0 158.197 0.875 10 0 ACAERN NC(=O)[C@H](N)c1ccc2[nH]cnc2c1 259113703 573573422 /nfs/dbraw/zinc/57/34/22/573573422.db2.gz RGJDWZPPDVGLSL-MRVPVSSYSA-N 0 0 190.206 0.048 10 0 ACAERN CC1C[NH+]([C@@H]2C=C[C@H](C(=O)[O-])C2)C1 86687126 573573429 /nfs/dbraw/zinc/57/34/29/573573429.db2.gz RFKJREOHCHQWAV-DTWKUNHWSA-N 0 0 181.235 0.967 10 0 ACAERN C[NH+](C)[C@H]1C=C[C@@H](C(=O)[O-])C1 86687184 573573472 /nfs/dbraw/zinc/57/34/72/573573472.db2.gz YJHXVDBUNBTKQP-RQJHMYQMSA-N 0 0 155.197 0.577 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCc2cocc21 107403217 573573477 /nfs/dbraw/zinc/57/34/77/573573477.db2.gz BOWYAPHSORUNRQ-MRVPVSSYSA-N 0 0 167.164 0.464 10 0 ACAERN [NH3+][C@H](CNc1ccccc1)CC(=O)[O-] 258782899 573573480 /nfs/dbraw/zinc/57/34/80/573573480.db2.gz ZYEYSMUFPHWESJ-QMMMGPOBSA-N 0 0 194.234 0.901 10 0 ACAERN CC1C[NH+]([C@H]2COC[C@@H]2C(=O)[O-])C1 86686791 573573481 /nfs/dbraw/zinc/57/34/81/573573481.db2.gz CERDSOLMUGZDLU-YUMQZZPRSA-N 0 0 185.223 0.038 10 0 ACAERN CC(=O)N1[C@@H](C)CC[C@@H]1O 238444331 573573521 /nfs/dbraw/zinc/57/35/21/573573521.db2.gz ZYUDAHNLAUJHRP-FSPLSTOPSA-N 0 0 143.186 0.336 10 0 ACAERN C[C@]1(CO)CCC(=O)NC12CC2 257832567 573573524 /nfs/dbraw/zinc/57/35/24/573573524.db2.gz AASUWAXWIQJCEU-MRVPVSSYSA-N 0 0 169.224 0.428 10 0 ACAERN CCC1C[NH+]([C@@H](C)C(=O)[O-])C1 86683426 573573549 /nfs/dbraw/zinc/57/35/49/573573549.db2.gz DILJIQYPFMCNQV-LURJTMIESA-N 0 0 157.213 0.801 10 0 ACAERN C[C@H]1CC[N@H+]1[C@@H](C)CC(=O)[O-] 86683665 573573573 /nfs/dbraw/zinc/57/35/73/573573573.db2.gz ZADTYFSLPZRXDO-BQBZGAKWSA-N 0 0 157.213 0.944 10 0 ACAERN O=C1CC2(CC2)N1 257832575 573573587 /nfs/dbraw/zinc/57/35/87/573573587.db2.gz KPXKDEGNRNGSDU-UHFFFAOYSA-N 0 0 97.117 0.039 10 0 ACAERN O=C([O-])[C@@H]1COC[C@@H]1[NH+]1CCCCC1 86686809 573573594 /nfs/dbraw/zinc/57/35/94/573573594.db2.gz PEMWHJNOOWHNOS-BDAKNGLRSA-N 0 0 199.250 0.572 10 0 ACAERN O=c1c2c([n-]n1[C@@H]1CC[NH2+]C1)CCC2 211925937 573573606 /nfs/dbraw/zinc/57/36/06/573573606.db2.gz QLPRBLDBQMXHNR-SFYZADRCSA-N 0 0 193.250 0.347 10 0 ACAERN COC(=O)[C@@H]1CC[C@@]2(CNC(=O)C2)C1 215535683 573573623 /nfs/dbraw/zinc/57/36/23/573573623.db2.gz YXIQUPAHRZXQBJ-GMSGAONNSA-N 0 0 197.234 0.466 10 0 ACAERN CC1C[NH+]([C@@H]2COC[C@@H]2C(=O)[O-])C1 86686789 573573624 /nfs/dbraw/zinc/57/36/24/573573624.db2.gz CERDSOLMUGZDLU-JGVFFNPUSA-N 0 0 185.223 0.038 10 0 ACAERN CC(C)[NH2+][C@H]1COC[C@@]1(C)C(=O)[O-] 86686904 573573653 /nfs/dbraw/zinc/57/36/53/573573653.db2.gz TZAKZRPQURUENO-IONNQARKSA-N 0 0 187.239 0.474 10 0 ACAERN CC1(C)C[NH+]([C@@H]2COC[C@@H]2C(=O)[O-])C1 86686761 573573683 /nfs/dbraw/zinc/57/36/83/573573683.db2.gz OPSGGVDUMKKVBW-JGVFFNPUSA-N 0 0 199.250 0.428 10 0 ACAERN O=C([O-])[C@@H](C1CC1)[NH+]1CC2(CC2)C1 86684778 573573728 /nfs/dbraw/zinc/57/37/28/573573728.db2.gz BQYPWORBZPYZHB-MRVPVSSYSA-N 0 0 181.235 0.945 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1CC2(CC2)C1 86683463 573573759 /nfs/dbraw/zinc/57/37/59/573573759.db2.gz HQNFNJQKUYFZAN-ZCFIWIBFSA-N 0 0 155.197 0.555 10 0 ACAERN CC(C)n1cc(S(C)(=O)=O)cn1 257832434 573573773 /nfs/dbraw/zinc/57/37/73/573573773.db2.gz JTHZEDBLYWSNDG-UHFFFAOYSA-N 0 0 188.252 0.868 10 0 ACAERN CC(=O)O[C@@H]1C[C@@H]2C[C@H](O)[C@H]1C2 197417631 573573780 /nfs/dbraw/zinc/57/37/80/573573780.db2.gz LXFSARSUSXXPKI-UYXSQOIJSA-N 0 0 170.208 0.709 10 0 ACAERN COC(=O)[C@]12CCC[C@@H]1NC(=O)CC2 215539326 573573783 /nfs/dbraw/zinc/57/37/83/573573783.db2.gz HXPBOHUOLAFZFR-XVKPBYJWSA-N 0 0 197.234 0.608 10 0 ACAERN Nc1cnc(NCCCCO)cn1 236368029 573573808 /nfs/dbraw/zinc/57/38/08/573573808.db2.gz XJEAGAYPJABFCP-UHFFFAOYSA-N 0 0 182.227 0.243 10 0 ACAERN CN1C(=O)[C@@H](CO)Oc2ccccc21 259516043 573573811 /nfs/dbraw/zinc/57/38/11/573573811.db2.gz PHTUGXRXQADOMO-SECBINFHSA-N 0 0 193.202 0.403 10 0 ACAERN O=C1C[C@@H](c2cccc(O)c2)ON1 257832973 573576968 /nfs/dbraw/zinc/57/69/68/573576968.db2.gz KGEPUOIZWJBNNO-QMMMGPOBSA-N 0 0 179.175 0.885 10 0 ACAERN [NH3+]C1CN(Cc2ccc(C(=O)[O-])o2)C1 83636388 573576984 /nfs/dbraw/zinc/57/69/84/573576984.db2.gz AGJAKVCVBWDRPF-UHFFFAOYSA-N 0 0 196.206 0.121 10 0 ACAERN C[C@H]([NH2+]CC(=O)[O-])[C@H](C)n1cccn1 308637003 573576988 /nfs/dbraw/zinc/57/69/88/573576988.db2.gz CQRCDECNXOAQLT-YUMQZZPRSA-N 0 0 197.238 0.507 10 0 ACAERN C[C@@H]1CC[C@@H](O)OC1=O 238444548 573576998 /nfs/dbraw/zinc/57/69/98/573576998.db2.gz LSWBVGXPKTUBGT-UHNVWZDZSA-N 0 0 130.143 0.278 10 0 ACAERN COCCc1ncc(C[C@@H](C)O)o1 258065191 573577004 /nfs/dbraw/zinc/57/70/04/573577004.db2.gz LPHFGBPFKJKDMK-SSDOTTSWSA-N 0 0 185.223 0.787 10 0 ACAERN CCN1CCCC(=O)N1C[C@H](C)O 257832983 573577007 /nfs/dbraw/zinc/57/70/07/573577007.db2.gz KGLKCXCRUORSTG-QMMMGPOBSA-N 0 0 186.255 0.227 10 0 ACAERN C[C@H](O)C(=O)N(C)CCc1cc[nH]c1 258796299 573577018 /nfs/dbraw/zinc/57/70/18/573577018.db2.gz LYNWAZNIPMSFJJ-QMMMGPOBSA-N 0 0 196.250 0.396 10 0 ACAERN CN1CCN=C1C(F)(F)F 95930240 573577072 /nfs/dbraw/zinc/57/70/72/573577072.db2.gz FSLNUJDADAFSDT-UHFFFAOYSA-N 0 0 152.119 0.893 10 0 ACAERN NC(=S)NC(=O)c1ccco1 144406964 573577128 /nfs/dbraw/zinc/57/71/28/573577128.db2.gz RSWOWBZWLNVSMH-UHFFFAOYSA-N 0 0 170.193 0.253 10 0 ACAERN Cc1c(Cl)nc(N)[nH]c1=O 95932307 573577210 /nfs/dbraw/zinc/57/72/10/573577210.db2.gz UDBWYASWVVLEHZ-UHFFFAOYSA-N 0 0 159.576 0.314 10 0 ACAERN OCCc1cccc(CNO)c1 259517275 573577278 /nfs/dbraw/zinc/57/72/78/573577278.db2.gz SHRPUYAVFULRPS-UHFFFAOYSA-N 0 0 167.208 0.700 10 0 ACAERN CCC(=O)[C@@H](CC)NC(C)=O 145279244 573577309 /nfs/dbraw/zinc/57/73/09/573577309.db2.gz QZSPZJIUVZWGMU-SSDOTTSWSA-N 0 0 157.213 0.880 10 0 ACAERN Cc1cc(N)ncc1CC(N)=O 95931489 573577316 /nfs/dbraw/zinc/57/73/16/573577316.db2.gz TUBWNAPDDJCTSU-UHFFFAOYSA-N 0 0 165.196 0.000 10 0 ACAERN C/C=C\CCNC(=O)[C@@H]1CCC(=O)N1 308401052 573577321 /nfs/dbraw/zinc/57/73/21/573577321.db2.gz OBOKYWHSVJUUKY-KZUAUGPASA-N 0 0 196.250 0.347 10 0 ACAERN CN1C=NC(=S)C1 78684422 573577341 /nfs/dbraw/zinc/57/73/41/573577341.db2.gz HAMPAJYPYISMND-UHFFFAOYSA-N 0 0 114.173 0.709 10 0 ACAERN CNCc1nc2ncc(Cl)cn2n1 214915207 573577374 /nfs/dbraw/zinc/57/73/74/573577374.db2.gz UEVGZZLMHTYVFQ-UHFFFAOYSA-N 0 0 197.629 0.497 10 0 ACAERN O=C([O-])C[C@@H]1C[C@@H]2CCC[N@@H+]2C1 107404673 573577375 /nfs/dbraw/zinc/57/73/75/573577375.db2.gz LUDQVDQMVHXIOD-YUMQZZPRSA-N 0 0 169.224 0.945 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)[C@H](O)CC 308401216 573577403 /nfs/dbraw/zinc/57/74/03/573577403.db2.gz HCCOUJYGOJRTHD-XLPZGREQSA-N 0 0 187.239 0.051 10 0 ACAERN COC[C@@H]1CCNC(=O)O1 144349744 573577443 /nfs/dbraw/zinc/57/74/43/573577443.db2.gz LOMALBANGDTYIN-YFKPBYRVSA-N 0 0 145.158 0.131 10 0 ACAERN CC(=O)CC(=O)O[C@@H](C)C[C@H](C)O 220840225 573577464 /nfs/dbraw/zinc/57/74/64/573577464.db2.gz NUPMXDSZOQLOGB-XPUUQOCRSA-N 0 0 188.223 0.668 10 0 ACAERN C[C@H](O)c1n[nH]c(=O)c2ccccc12 238444750 573577521 /nfs/dbraw/zinc/57/75/21/573577521.db2.gz SFOOHWIGUFICIP-LURJTMIESA-N 0 0 190.202 0.976 10 0 ACAERN OCCC1(c2ccco2)COC1 258792409 573577545 /nfs/dbraw/zinc/57/75/45/573577545.db2.gz MRRHOWLMMYDVRB-UHFFFAOYSA-N 0 0 168.192 0.930 10 0 ACAERN Cc1nc2cnccc2c(=O)o1 145270910 573577573 /nfs/dbraw/zinc/57/75/73/573577573.db2.gz YZPPMGAZXXMHAP-UHFFFAOYSA-N 0 0 162.148 0.891 10 0 ACAERN COCc1ncncc1N 75462088 573577588 /nfs/dbraw/zinc/57/75/88/573577588.db2.gz GDMZIFXEUDAWEO-UHFFFAOYSA-N 0 0 139.158 0.205 10 0 ACAERN CN[C@H](c1ncn(C)n1)[C@@H]1CCCO1 714716734 573584268 /nfs/dbraw/zinc/58/42/68/573584268.db2.gz BOCIAGPMKDAJPK-YUMQZZPRSA-N 0 0 196.254 0.255 10 0 ACAERN O=C1NC[C@@H]([C@@H]2CCSC2)O1 258066223 573584285 /nfs/dbraw/zinc/58/42/85/573584285.db2.gz ATRLMCCQYZXMTL-RITPCOANSA-N 0 0 173.237 0.848 10 0 ACAERN OCc1nc(-c2ccc(F)cn2)n[nH]1 86708705 573584358 /nfs/dbraw/zinc/58/43/58/573584358.db2.gz WPZOPRBOWZZILJ-UHFFFAOYSA-N 0 0 194.169 0.498 10 0 ACAERN CCSCCCN1CC(O)C1 130459706 573584386 /nfs/dbraw/zinc/58/43/86/573584386.db2.gz ORRHGEQXZJKBPW-UHFFFAOYSA-N 0 0 175.297 0.806 10 0 ACAERN OC[C@@H]1CCN(c2ncns2)C1 83671604 573583638 /nfs/dbraw/zinc/58/36/38/573583638.db2.gz NGSSLUZWDCCYFB-ZCFIWIBFSA-N 0 0 185.252 0.357 10 0 ACAERN COC(=O)[C@@H](C(C)=O)N1CCCCC1 308403267 573583648 /nfs/dbraw/zinc/58/36/48/573583648.db2.gz DGYILXXTNVZQDE-SECBINFHSA-N 0 0 199.250 0.603 10 0 ACAERN CC(=O)CCN(C)c1cnn(C)c1 308402203 573583687 /nfs/dbraw/zinc/58/36/87/573583687.db2.gz HRKALMILOORWMP-UHFFFAOYSA-N 0 0 181.239 0.835 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]2OC(=O)C[C@@H]21 238441865 573583688 /nfs/dbraw/zinc/58/36/88/573583688.db2.gz VKCNGCNUKUIJJK-BBVRLYRLSA-N 0 0 168.192 0.917 10 0 ACAERN C=CS(=O)(=O)c1ncns1 83669899 573583692 /nfs/dbraw/zinc/58/36/92/573583692.db2.gz UMOCXZQELSZOAM-UHFFFAOYSA-N 0 0 176.222 0.455 10 0 ACAERN CN1C(=O)C[C@@H](CO)C1(C)C 259114644 573583739 /nfs/dbraw/zinc/58/37/39/573583739.db2.gz BRPWQYPFEVPQJL-LURJTMIESA-N 0 0 157.213 0.236 10 0 ACAERN Nc1ccc([C@@H]2CCOC2)[nH]c1=O 259519125 573583740 /nfs/dbraw/zinc/58/37/40/573583740.db2.gz AEJPZAIAJPADDY-ZCFIWIBFSA-N 0 0 180.207 0.873 10 0 ACAERN OC[C@H]1CCCCN1c1ncns1 83671408 573583751 /nfs/dbraw/zinc/58/37/51/573583751.db2.gz BOSXILODZGMSAJ-SSDOTTSWSA-N 0 0 199.279 0.889 10 0 ACAERN COC[C@@](C)(O)[C@H]1CCCOC1 224952552 573583820 /nfs/dbraw/zinc/58/38/20/573583820.db2.gz LVHZRSYECDSTLQ-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN COC(=O)C1(c2nc(C)nn2C)CC1 86712462 573583835 /nfs/dbraw/zinc/58/38/35/573583835.db2.gz XMBCCZKPLRMVDN-UHFFFAOYSA-N 0 0 195.222 0.328 10 0 ACAERN CCO[C@@H]1C[C@H]1[C@@H](O)c1cn(C)cn1 689908487 573583840 /nfs/dbraw/zinc/58/38/40/573583840.db2.gz OSJIREFPICHHGS-SZEHBUNVSA-N 0 0 196.250 0.879 10 0 ACAERN COc1cc(C)c(CNN)cc1OC 259516767 573583876 /nfs/dbraw/zinc/58/38/76/573583876.db2.gz VOSVYYKCZRHFHN-UHFFFAOYSA-N 0 0 196.250 0.976 10 0 ACAERN Nc1ncnc(-c2ccc(F)cn2)n1 86708502 573583893 /nfs/dbraw/zinc/58/38/93/573583893.db2.gz WOZQSGCAJOURIC-UHFFFAOYSA-N 0 0 191.169 0.655 10 0 ACAERN COc1c[nH]c(=O)n(CC(C)C)c1=O 238442291 573583920 /nfs/dbraw/zinc/58/39/20/573583920.db2.gz MKQOZAVAKQCTTP-UHFFFAOYSA-N 0 0 198.222 0.201 10 0 ACAERN COC1(COC(=O)[C@H](C)O)CCC1 308403150 573583954 /nfs/dbraw/zinc/58/39/54/573583954.db2.gz IDGZLZXPCFVJEV-ZETCQYMHSA-N 0 0 188.223 0.480 10 0 ACAERN COC[C@H](C)[C@H](C)NC(=O)[C@H](C)O 308402439 573583960 /nfs/dbraw/zinc/58/39/60/573583960.db2.gz JKOIIEUFCRCYJD-FXQIFTODSA-N 0 0 189.255 0.154 10 0 ACAERN C[C@@H]1C[C@H]2C(=O)NC(=O)N(C)[C@@H]12 238442155 573583962 /nfs/dbraw/zinc/58/39/62/573583962.db2.gz ILNJGSOKBTVFTQ-PBXRRBTRSA-N 0 0 168.196 0.193 10 0 ACAERN c1nsc(NCc2cc[nH]n2)n1 83654116 573583965 /nfs/dbraw/zinc/58/39/65/573583965.db2.gz WSZBPNHAPSNOFG-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN CCc1csc(CNN)n1 259114700 573583967 /nfs/dbraw/zinc/58/39/67/573583967.db2.gz BMKRDHDLKDYZOA-UHFFFAOYSA-N 0 0 157.242 0.669 10 0 ACAERN Nc1ccn(-c2ncns2)n1 83671708 573583976 /nfs/dbraw/zinc/58/39/76/573583976.db2.gz CHXIXNVLJFGFFN-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN C[N@@H+]1CC/C(=C(\F)C(=O)[O-])C1 86717173 573583997 /nfs/dbraw/zinc/58/39/97/573583997.db2.gz JMQFNOZOVVRKKE-AATRIKPKSA-N 0 0 159.160 0.630 10 0 ACAERN c1cnn(-c2ncns2)c1 83675965 573584049 /nfs/dbraw/zinc/58/40/49/573584049.db2.gz QURCGJDNFRMSMS-UHFFFAOYSA-N 0 0 152.182 0.724 10 0 ACAERN CCOC(=O)[C@@H](CC)N(C)C(C)=O 308403871 573584067 /nfs/dbraw/zinc/58/40/67/573584067.db2.gz INEZFLBPPKISOT-MRVPVSSYSA-N 0 0 187.239 0.806 10 0 ACAERN CCc1nsc(-n2cncn2)n1 83676008 573584079 /nfs/dbraw/zinc/58/40/79/573584079.db2.gz DBCCTVLVFOHRFX-UHFFFAOYSA-N 0 0 181.224 0.681 10 0 ACAERN CO[N-]C(=O)C[N@H+](C(C)C)C1CC1 308402226 573584081 /nfs/dbraw/zinc/58/40/81/573584081.db2.gz HTOFCRNWFIOGIA-UHFFFAOYSA-N 0 0 186.255 0.537 10 0 ACAERN C[Si](C)(C)[C@@H]1CC(N)=NO1 238445672 573584116 /nfs/dbraw/zinc/58/41/16/573584116.db2.gz HAMQYVUSLBVFAF-ZCFIWIBFSA-N 0 0 158.277 0.925 10 0 ACAERN CCc1nc([C@H]([NH3+])CC(=O)[O-])[nH]c1C 258803505 573584125 /nfs/dbraw/zinc/58/41/25/573584125.db2.gz XCGALZHCUSXMDN-ZCFIWIBFSA-N 0 0 197.238 0.755 10 0 ACAERN O=C1CC[C@H](CNc2ncns2)N1 83669275 573584146 /nfs/dbraw/zinc/58/41/46/573584146.db2.gz MCAJWMVJWWXRFV-RXMQYKEDSA-N 0 0 198.251 0.229 10 0 ACAERN Cn1ccnc1CNc1ncns1 83668838 573584159 /nfs/dbraw/zinc/58/41/59/573584159.db2.gz AONHPRKPKNVNJI-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN COC(=O)COC(=O)c1ccon1 308402860 573584188 /nfs/dbraw/zinc/58/41/88/573584188.db2.gz HZJYCIBRMRJDBM-UHFFFAOYSA-N 0 0 185.135 0.004 10 0 ACAERN COC1(c2cccnc2)COC1 258796964 573584192 /nfs/dbraw/zinc/58/41/92/573584192.db2.gz WITCJNWQHJNWBR-UHFFFAOYSA-N 0 0 165.192 0.954 10 0 ACAERN CCc1nsc(-n2ccc(N)n2)n1 83671706 573584197 /nfs/dbraw/zinc/58/41/97/573584197.db2.gz MTBKCTHHPFOVTN-UHFFFAOYSA-N 0 0 195.251 0.868 10 0 ACAERN Cc1nc(N)cc(-c2ncn(C)n2)n1 714717281 573585803 /nfs/dbraw/zinc/58/58/03/573585803.db2.gz RRVINNZYXJSYNT-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN O[C@@H](CNc1ncns1)C1CC1 83668851 573585820 /nfs/dbraw/zinc/58/58/20/573585820.db2.gz PWQZHBLFSDSFEN-LURJTMIESA-N 0 0 185.252 0.721 10 0 ACAERN Cn1nccc1CNc1ncns1 83668868 573585830 /nfs/dbraw/zinc/58/58/30/573585830.db2.gz ISDREOWZJOLYJK-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN CC(=O)N1CC(C(=O)C(C)C)C1 144451716 573585833 /nfs/dbraw/zinc/58/58/33/573585833.db2.gz QMHUEJCIGDQBQV-UHFFFAOYSA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H](O)COc1cccnc1N 83676054 573585856 /nfs/dbraw/zinc/58/58/56/573585856.db2.gz YYWDKQXXKUGSSA-ZCFIWIBFSA-N 0 0 168.196 0.423 10 0 ACAERN C#[N+][C@H](COC)CC(=O)[O-] 135832849 573585862 /nfs/dbraw/zinc/58/58/62/573585862.db2.gz IIXODAJMQUZGOT-YFKPBYRVSA-N 0 0 143.142 0.395 10 0 ACAERN CC(=O)N1[C@@H](C)CC[C@@H]1CO 238442796 573585869 /nfs/dbraw/zinc/58/58/69/573585869.db2.gz XXIAQHKXMUPUHO-POYBYMJQSA-N 0 0 157.213 0.378 10 0 ACAERN COC(=O)CCC(=O)N1CC[C@H]1C 308403525 573585872 /nfs/dbraw/zinc/58/58/72/573585872.db2.gz IKSUIFZQWXBNOR-SSDOTTSWSA-N 0 0 185.223 0.560 10 0 ACAERN CSCCNC=O 78692288 573585891 /nfs/dbraw/zinc/58/58/91/573585891.db2.gz ANIOBYVVCVYSCX-UHFFFAOYSA-N 0 0 119.189 0.095 10 0 ACAERN C[C@@H](CO)CNc1ncns1 83669618 573585926 /nfs/dbraw/zinc/58/59/26/573585926.db2.gz JDOXTFJWXWGIMO-RXMQYKEDSA-N 0 0 173.241 0.578 10 0 ACAERN c1cn(CCNc2ncns2)cn1 83654132 573585958 /nfs/dbraw/zinc/58/59/58/573585958.db2.gz LUMZPCKVNIBAMF-UHFFFAOYSA-N 0 0 195.251 0.847 10 0 ACAERN Cc1nc2cc(C(N)N)ccc2[nH]1 259516765 573585980 /nfs/dbraw/zinc/58/59/80/573585980.db2.gz VORTXDSLUBCBOE-UHFFFAOYSA-N 0 0 176.223 0.787 10 0 ACAERN O=C1NC[C@@H]([C@H]2CCSC2)O1 258066227 573586018 /nfs/dbraw/zinc/58/60/18/573586018.db2.gz ATRLMCCQYZXMTL-WDSKDSINSA-N 0 0 173.237 0.848 10 0 ACAERN O=C1CC[C@H](Nc2ncns2)CN1 83668910 573586020 /nfs/dbraw/zinc/58/60/20/573586020.db2.gz ITLFKLWTBOAVEO-YFKPBYRVSA-N 0 0 198.251 0.229 10 0 ACAERN C[C@@H](O)[C@@]12O[C@@H]1CCCC2=O 238442836 573586031 /nfs/dbraw/zinc/58/60/31/573586031.db2.gz NEIWSAWSXQRLOA-NJUXHZRNSA-N 0 0 156.181 0.258 10 0 ACAERN C[C@H]1CC[C@H](CO)CC1=O 238442329 573586036 /nfs/dbraw/zinc/58/60/36/573586036.db2.gz OFLXXXCSPIISCL-BQBZGAKWSA-N 0 0 142.198 0.984 10 0 ACAERN COC(=O)C1(c2nnc(C)n2C)CC1 86712440 573586044 /nfs/dbraw/zinc/58/60/44/573586044.db2.gz UYJVWHAXMDEUJK-UHFFFAOYSA-N 0 0 195.222 0.328 10 0 ACAERN COc1sccc1[C@H]([NH3+])C(=O)[O-] 238442054 573586066 /nfs/dbraw/zinc/58/60/66/573586066.db2.gz KRPLQGYIYMEPOP-YFKPBYRVSA-N 0 0 187.220 0.841 10 0 ACAERN CCc1nsc(-n2cnc(N)n2)n1 83671717 573586090 /nfs/dbraw/zinc/58/60/90/573586090.db2.gz NNQHXBGXRBUFOT-UHFFFAOYSA-N 0 0 196.239 0.263 10 0 ACAERN CC(C)(Nc1ncns1)C(N)=O 83654025 573586115 /nfs/dbraw/zinc/58/61/15/573586115.db2.gz OVDBHQFKJFNVEJ-UHFFFAOYSA-N 0 0 186.240 0.214 10 0 ACAERN O=C(Nc1ccncc1)C1(CO)CC1 258808040 573586143 /nfs/dbraw/zinc/58/61/43/573586143.db2.gz AMTHATOPXIZJBB-UHFFFAOYSA-N 0 0 192.218 0.793 10 0 ACAERN C[C@@H]1C(=O)O[C@@H]2[C@@H](O)CCC[C@H]12 238442437 573586184 /nfs/dbraw/zinc/58/61/84/573586184.db2.gz JBZCCDJGIDQNLO-YWIQKCBGSA-N 0 0 170.208 0.709 10 0 ACAERN CC(=O)NCC[NH2+]Cc1occc1C 126622641 573586188 /nfs/dbraw/zinc/58/61/88/573586188.db2.gz WWTMGPNSXPWIRE-UHFFFAOYSA-N 0 0 196.250 0.814 10 0 ACAERN C[C@H]1C[C@H]([NH3+])CO[P@@]1(=O)[O-] 238441714 573586194 /nfs/dbraw/zinc/58/61/94/573586194.db2.gz SLPZUKGKUOUSBS-WHFBIAKZSA-N 0 0 165.129 0.308 10 0 ACAERN C[C@@H]1COC[C@@H]1[N@@H+]1CCC[C@H]1C(=O)[O-] 687951815 573586231 /nfs/dbraw/zinc/58/62/31/573586231.db2.gz ISBCCZYGKOHAOT-VGMNWLOBSA-N 0 0 199.250 0.570 10 0 ACAERN OCCCn1nnc2cnccc21 258066358 573586280 /nfs/dbraw/zinc/58/62/80/573586280.db2.gz AUHPVTQNBLZABB-UHFFFAOYSA-N 0 0 178.195 0.209 10 0 ACAERN C[C@@H]1[C@H]2C(=O)NC(=S)N[C@@H]2C1(C)C 238442846 573586311 /nfs/dbraw/zinc/58/63/11/573586311.db2.gz QOPOWCRPEWGGBP-PBXRRBTRSA-N 0 0 198.291 0.651 10 0 ACAERN c1nsc(NCc2cn[nH]c2)n1 83653622 573586358 /nfs/dbraw/zinc/58/63/58/573586358.db2.gz FAXCTMMFGOWQNN-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN O=C([O-])[C@]1(O)CC[N@@H+]2CCC[C@H]2C1 107417489 573586370 /nfs/dbraw/zinc/58/63/70/573586370.db2.gz AJSDFEBNQJEGER-CBAPKCEASA-N 0 0 185.223 0.060 10 0 ACAERN C[C@H]1C[C@H]2CC(=O)[C@@H]1C(=O)N2 198328900 573586375 /nfs/dbraw/zinc/58/63/75/573586375.db2.gz WJRXBNGUVGVZDT-KZLJYQGOSA-N 0 0 153.181 0.100 10 0 ACAERN CC(C)CCCN(C)C(=O)CO 258806861 573586386 /nfs/dbraw/zinc/58/63/86/573586386.db2.gz KMXXHIIJSXZGGO-UHFFFAOYSA-N 0 0 173.256 0.873 10 0 ACAERN Nc1cnn(-c2ncns2)c1 83671686 573586415 /nfs/dbraw/zinc/58/64/15/573586415.db2.gz QEXQPWHOKXLISG-UHFFFAOYSA-N 0 0 167.197 0.306 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@H](O)[C@@H](C)C1 238442833 573586427 /nfs/dbraw/zinc/58/64/27/573586427.db2.gz RIDBMNDZWVTMRA-NBEYISGCSA-N 0 0 171.240 0.672 10 0 ACAERN COC[C@@H](C)[C@H](C)Nc1cnnn1C 308639449 573586431 /nfs/dbraw/zinc/58/64/31/573586431.db2.gz CHYXDDLKTNPCAH-SFYZADRCSA-N 0 0 198.270 0.898 10 0 ACAERN Cn1cnnc1CNc1ncns1 83653635 573586487 /nfs/dbraw/zinc/58/64/87/573586487.db2.gz HSOVQBHXHMNLAW-UHFFFAOYSA-N 0 0 196.239 0.279 10 0 ACAERN COC[C@H](C)[C@@H](C)Nc1cnnn1C 308639448 573586502 /nfs/dbraw/zinc/58/65/02/573586502.db2.gz CHYXDDLKTNPCAH-JGVFFNPUSA-N 0 0 198.270 0.898 10 0 ACAERN CO[C@H]1O[C@@H]2C[C@@H]2[C@@H]1CCO 144472126 573587274 /nfs/dbraw/zinc/58/72/74/573587274.db2.gz XXEPHUVNVSZDEL-OSMVPFSASA-N 0 0 158.197 0.376 10 0 ACAERN CC(=O)NCCNc1ncns1 83653274 573587278 /nfs/dbraw/zinc/58/72/78/573587278.db2.gz YQFIDUNQYHONKV-UHFFFAOYSA-N 0 0 186.240 0.086 10 0 ACAERN CC(C)(O)CNc1ncns1 83669658 573587322 /nfs/dbraw/zinc/58/73/22/573587322.db2.gz WOGTWJGLFPRCCZ-UHFFFAOYSA-N 0 0 173.241 0.721 10 0 ACAERN CCC1(c2nc([C@@H](N)CO)no2)CC1 308631526 573587356 /nfs/dbraw/zinc/58/73/56/573587356.db2.gz ZDSUTJLRHLYHMC-LURJTMIESA-N 0 0 197.238 0.503 10 0 ACAERN O=C([O-])[C@@]1(O)CC[N@@H+]2CCCC[C@H]21 107417461 573587359 /nfs/dbraw/zinc/58/73/59/573587359.db2.gz OUSKSXZFOWVYDN-IONNQARKSA-N 0 0 185.223 0.060 10 0 ACAERN Cc1ccc(C)c(CCNCNN)c1 259117169 573587378 /nfs/dbraw/zinc/58/73/78/573587378.db2.gz PRLOQFVXFVHAQE-UHFFFAOYSA-N 0 0 193.294 0.856 10 0 ACAERN C[C@H]1COCC[C@@]1(C[NH3+])CC(=O)[O-] 107418741 573587397 /nfs/dbraw/zinc/58/73/97/573587397.db2.gz AGMNDPGFIOVINR-CBAPKCEASA-N 0 0 187.239 0.463 10 0 ACAERN C[C@H](O)CNC1=CC(=N)OC1(C)C 238442249 573587401 /nfs/dbraw/zinc/58/74/01/573587401.db2.gz JXOKSDCLAHAPAK-LURJTMIESA-N 0 0 184.239 0.627 10 0 ACAERN C[C@H]1CC[C@H](CO)C1=O 238442278 573587412 /nfs/dbraw/zinc/58/74/12/573587412.db2.gz YSEMKVGEXGGABH-NTSWFWBYSA-N 0 0 128.171 0.594 10 0 ACAERN OC[C@H]1CCCN1c1ncns1 83671504 573587420 /nfs/dbraw/zinc/58/74/20/573587420.db2.gz DSJGRVXPIGPQHH-ZCFIWIBFSA-N 0 0 185.252 0.499 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]2OC(=O)C[C@H]12 238441850 573587421 /nfs/dbraw/zinc/58/74/21/573587421.db2.gz VKCNGCNUKUIJJK-SHYZEUOFSA-N 0 0 168.192 0.917 10 0 ACAERN CC(=O)[C@@H]1C(=O)NC(C)=C[C@@H]1C 238441979 573587429 /nfs/dbraw/zinc/58/74/29/573587429.db2.gz YPSXUQKWIBKIMF-YLWLKBPMSA-N 0 0 167.208 0.861 10 0 ACAERN COc1sccc1[C@@H]([NH3+])C(=O)[O-] 238441826 573587443 /nfs/dbraw/zinc/58/74/43/573587443.db2.gz KRPLQGYIYMEPOP-RXMQYKEDSA-N 0 0 187.220 0.841 10 0 ACAERN O[C@@H]1CCCN(c2ncns2)C1 83671353 573587466 /nfs/dbraw/zinc/58/74/66/573587466.db2.gz BSOIAEMRHVDSQD-ZCFIWIBFSA-N 0 0 185.252 0.499 10 0 ACAERN c1nsc(NC[C@@H]2CCOC2)n1 83653884 573587473 /nfs/dbraw/zinc/58/74/73/573587473.db2.gz DIIVGXZWFBQGDM-LURJTMIESA-N 0 0 185.252 0.987 10 0 ACAERN Cc1ccc(OC[C@H](C)O)c(N)n1 83676115 573587498 /nfs/dbraw/zinc/58/74/98/573587498.db2.gz LIRKFJREWBBWPE-ZETCQYMHSA-N 0 0 182.223 0.732 10 0 ACAERN OCC1CCN(c2ncns2)CC1 83671451 573587591 /nfs/dbraw/zinc/58/75/91/573587591.db2.gz YOZCRPZMUVHBDV-UHFFFAOYSA-N 0 0 199.279 0.747 10 0 ACAERN C[C@H]1COCC[C@]1(C[NH3+])CC(=O)[O-] 107418736 573587618 /nfs/dbraw/zinc/58/76/18/573587618.db2.gz AGMNDPGFIOVINR-IONNQARKSA-N 0 0 187.239 0.463 10 0 ACAERN CC[C@H](C)NC(=O)C[N@H+](C)CC 308404365 573587645 /nfs/dbraw/zinc/58/76/45/573587645.db2.gz KPUQHCDURCOSDI-QMMMGPOBSA-N 0 0 172.272 0.853 10 0 ACAERN CCCC1([C@@H]([NH3+])C(=O)[O-])COC1 258803260 573587664 /nfs/dbraw/zinc/58/76/64/573587664.db2.gz WXZQTJQXFYFCEW-LURJTMIESA-N 0 0 173.212 0.215 10 0 ACAERN O=C([O-])[C@@]1(O)CC[N@@H+]2CCC[C@H]2C1 107417495 573587680 /nfs/dbraw/zinc/58/76/80/573587680.db2.gz AJSDFEBNQJEGER-IONNQARKSA-N 0 0 185.223 0.060 10 0 ACAERN Nc1ccc([C@H]2CCOC2)[nH]c1=O 259519113 573587693 /nfs/dbraw/zinc/58/76/93/573587693.db2.gz AEJPZAIAJPADDY-LURJTMIESA-N 0 0 180.207 0.873 10 0 ACAERN Cn1cnc([C@H](N)[C@@]2(C)CCCO2)n1 714718146 573587718 /nfs/dbraw/zinc/58/77/18/573587718.db2.gz HWECRIQYPXVDMA-IONNQARKSA-N 0 0 196.254 0.384 10 0 ACAERN c1nsc(NCCc2nnc[nH]2)n1 83669352 573587756 /nfs/dbraw/zinc/58/77/56/573587756.db2.gz HBNMOTNYUIJING-UHFFFAOYSA-N 0 0 196.239 0.311 10 0 ACAERN NC(=S)NC(=O)OC1CCCC1 144465812 573587789 /nfs/dbraw/zinc/58/77/89/573587789.db2.gz KZOUIBVJMRZBPH-UHFFFAOYSA-N 0 0 188.252 0.899 10 0 ACAERN C[C@H](O)Cc1noc([C@@H]2CCOC2)n1 258063613 573587828 /nfs/dbraw/zinc/58/78/28/573587828.db2.gz PWUCYGNFMXWPMJ-NKWVEPMBSA-N 0 0 198.222 0.497 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])[C@H]1CCCSC1 82390765 573587852 /nfs/dbraw/zinc/58/78/52/573587852.db2.gz CSHIXIVOLSASSP-BQBZGAKWSA-N 0 0 189.280 0.789 10 0 ACAERN CCN(c1ncc(C[NH3+])cn1)C1CC1 126622607 573587871 /nfs/dbraw/zinc/58/78/71/573587871.db2.gz WKFUXJVYNUMEDT-UHFFFAOYSA-N 0 0 192.266 0.924 10 0 ACAERN Cn1cc(CNc2ncns2)cn1 83654146 573587902 /nfs/dbraw/zinc/58/79/02/573587902.db2.gz GVFLMSKPEUFJHH-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN CCOC(=O)[C@H](O)Cc1ccoc1 130467161 573587911 /nfs/dbraw/zinc/58/79/11/573587911.db2.gz ZPZNNDWXPZLWIP-MRVPVSSYSA-N 0 0 184.191 0.746 10 0 ACAERN NO[C@@H](CCO)c1ccccc1O 257833647 573587913 /nfs/dbraw/zinc/58/79/13/573587913.db2.gz KLELJZBGMQXJEJ-VIFPVBQESA-N 0 0 183.207 0.706 10 0 ACAERN OCCn1cnc(-c2ccncc2)n1 144465600 573587921 /nfs/dbraw/zinc/58/79/21/573587921.db2.gz JUXSHILPHCGGNB-UHFFFAOYSA-N 0 0 190.206 0.332 10 0 ACAERN COC(=O)c1cccn1-c1ncc[nH]1 259517899 573587924 /nfs/dbraw/zinc/58/79/24/573587924.db2.gz XBDUCAWJTULQBO-UHFFFAOYSA-N 0 0 191.190 0.987 10 0 ACAERN OC[C@@H]1CCCN(c2ncns2)C1 83671427 573587928 /nfs/dbraw/zinc/58/79/28/573587928.db2.gz RAWZMIXLJVTTQA-SSDOTTSWSA-N 0 0 199.279 0.747 10 0 ACAERN c1nsc(-n2cncn2)n1 83676003 573587946 /nfs/dbraw/zinc/58/79/46/573587946.db2.gz PFAZBDCHBLPLPT-UHFFFAOYSA-N 0 0 153.170 0.119 10 0 ACAERN CC(C)N1C(=O)OC[C@H]1CCO 258411773 573587967 /nfs/dbraw/zinc/58/79/67/573587967.db2.gz ZPWLQKPTDKUIAC-SSDOTTSWSA-N 0 0 173.212 0.598 10 0 ACAERN CN=C1COc2ccc(N)cc2N1 75485765 573588008 /nfs/dbraw/zinc/58/80/08/573588008.db2.gz UVZGAIBDUJRTIS-UHFFFAOYSA-N 0 0 177.207 0.911 10 0 ACAERN NCC(=O)c1cccc(C2(O)CC2)c1 259519321 573588010 /nfs/dbraw/zinc/58/80/10/573588010.db2.gz SKWDBLTUUFOYSV-UHFFFAOYSA-N 0 0 191.230 0.809 10 0 ACAERN CCOCCNc1ncns1 83653360 573588012 /nfs/dbraw/zinc/58/80/12/573588012.db2.gz JINBNAWKLQMTEK-UHFFFAOYSA-N 0 0 173.241 0.987 10 0 ACAERN C[C@@H](O)COc1cccnc1 83676619 573588064 /nfs/dbraw/zinc/58/80/64/573588064.db2.gz RPPDCELOLXKDCX-SSDOTTSWSA-N 0 0 153.181 0.841 10 0 ACAERN Cn1cnc([C@@H](N)[C@@]2(C)CCCO2)n1 714718148 573588071 /nfs/dbraw/zinc/58/80/71/573588071.db2.gz HWECRIQYPXVDMA-VXNVDRBHSA-N 0 0 196.254 0.384 10 0 ACAERN COC(=O)[C@@H](O)Cc1ccoc1 130466976 573588074 /nfs/dbraw/zinc/58/80/74/573588074.db2.gz PQDCQVKFQRFJNR-ZETCQYMHSA-N 0 0 170.164 0.356 10 0 ACAERN C[C@@H]1COCC[C@@]1(C[NH3+])CC(=O)[O-] 107418737 573588091 /nfs/dbraw/zinc/58/80/91/573588091.db2.gz AGMNDPGFIOVINR-APPZFPTMSA-N 0 0 187.239 0.463 10 0 ACAERN CCO[C@@H](CC)[C@H](N)c1ncn(C)n1 714717790 573588092 /nfs/dbraw/zinc/58/80/92/573588092.db2.gz AOLKZMGMJTUBIG-YUMQZZPRSA-N 0 0 198.270 0.630 10 0 ACAERN O=C([O-])[C@@]1(O)CC[N@@H+]2CCC[C@@H]2C1 107417491 573588098 /nfs/dbraw/zinc/58/80/98/573588098.db2.gz AJSDFEBNQJEGER-VXNVDRBHSA-N 0 0 185.223 0.060 10 0 ACAERN CCNC(=O)CNc1ncns1 83653306 573588106 /nfs/dbraw/zinc/58/81/06/573588106.db2.gz XYPUQCDBSNIFGF-UHFFFAOYSA-N 0 0 186.240 0.086 10 0 ACAERN [NH3+][C@H]([C@H]1CCOC1)C1(C(=O)[O-])CC1 259520880 573590325 /nfs/dbraw/zinc/59/03/25/573590325.db2.gz AFUMIDGHNGTCKC-NKWVEPMBSA-N 0 0 185.223 0.215 10 0 ACAERN C[C@@]12CCOC(=O)C1=C(O)C2 238443543 573590343 /nfs/dbraw/zinc/59/03/43/573590343.db2.gz VFCGEYIVGNEZBH-XPUUQOCRSA-N 0 0 154.165 0.529 10 0 ACAERN N[C@@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@H]21 107416786 573590380 /nfs/dbraw/zinc/59/03/80/573590380.db2.gz ACEKXKOGGIBRKB-CBAPKCEASA-N 0 0 184.239 0.027 10 0 ACAERN Nc1nnc(NCc2cccnn2)o1 236378479 573590388 /nfs/dbraw/zinc/59/03/88/573590388.db2.gz QWSCABMGILQCBF-UHFFFAOYSA-N 0 0 192.182 0.054 10 0 ACAERN C[C@@H]1C[C@@](C)(O)C[C@@](C)(CO)O1 238443031 573590403 /nfs/dbraw/zinc/59/04/03/573590403.db2.gz JUNUUXQJOWTDHE-HLTSFMKQSA-N 0 0 174.240 0.687 10 0 ACAERN N[S@@](=O)Cc1ccccc1F 259518898 573590431 /nfs/dbraw/zinc/59/04/31/573590431.db2.gz ADNLTLVUYKVZGU-NSHDSACASA-N 0 0 173.212 0.948 10 0 ACAERN Cc1cccc2ncn(C[NH3+])c(=O)c12 258063869 573590440 /nfs/dbraw/zinc/59/04/40/573590440.db2.gz DXGTURRCFHUNEC-UHFFFAOYSA-N 0 0 189.218 0.621 10 0 ACAERN O[C@@]1([C@@H]2CCCOC2)CCOC1 224953895 573590448 /nfs/dbraw/zinc/59/04/48/573590448.db2.gz YBGSQNWQSYDFGF-BDAKNGLRSA-N 0 0 172.224 0.564 10 0 ACAERN C[C@@H]1C(=O)C[C@@H](CO)[C@@H]1C 238454980 573590497 /nfs/dbraw/zinc/59/04/97/573590497.db2.gz QQOMPVYEMSHITF-VQVTYTSYSA-N 0 0 142.198 0.840 10 0 ACAERN C[C@@H]1COCC[C@]1(C[NH3+])CC(=O)[O-] 107418734 573590522 /nfs/dbraw/zinc/59/05/22/573590522.db2.gz AGMNDPGFIOVINR-VXNVDRBHSA-N 0 0 187.239 0.463 10 0 ACAERN NC(=O)CCOC(=O)C=C1CCC1 308404808 573590525 /nfs/dbraw/zinc/59/05/25/573590525.db2.gz KYBDMCCGXJXKGQ-UHFFFAOYSA-N 0 0 183.207 0.515 10 0 ACAERN C[C@@H]1CC2=C(CCC(=O)N2)[C@@H](O)C1 238443268 573590532 /nfs/dbraw/zinc/59/05/32/573590532.db2.gz CQZJJARATVXBFM-MUWHJKNJSA-N 0 0 181.235 0.941 10 0 ACAERN Cc1nc(C)c([C@@H](C[NH3+])C(=O)[O-])[nH]1 82394317 573590547 /nfs/dbraw/zinc/59/05/47/573590547.db2.gz MMXYTDVLEFFCDS-ZCFIWIBFSA-N 0 0 183.211 0.153 10 0 ACAERN COC(=O)CCc1c(C)[nH]oc1=O 206003235 573590558 /nfs/dbraw/zinc/59/05/58/573590558.db2.gz HFCKRMCAMCALNK-UHFFFAOYSA-N 0 0 185.179 0.382 10 0 in-vitro ACAERN [NH3+][C@@H](CCNc1cccnc1)C(=O)[O-] 258811605 573590589 /nfs/dbraw/zinc/59/05/89/573590589.db2.gz BNYGCVVDSIVFCJ-QMMMGPOBSA-N 0 0 195.222 0.296 10 0 ACAERN C[C@H]1C=CCC(=O)C[C@@H]1O 238443378 573590610 /nfs/dbraw/zinc/59/06/10/573590610.db2.gz UZNMFMCQDXVKLR-XPUUQOCRSA-N 0 0 140.182 0.903 10 0 ACAERN CC[C@@H](C)NC(=O)C[N@H+](C)CC 308404364 573590624 /nfs/dbraw/zinc/59/06/24/573590624.db2.gz KPUQHCDURCOSDI-MRVPVSSYSA-N 0 0 172.272 0.853 10 0 ACAERN C[C@@H]1CCCC(=O)OCCC(=O)N1 238443667 573590642 /nfs/dbraw/zinc/59/06/42/573590642.db2.gz ZDDZSNSYHPQLGX-SSDOTTSWSA-N 0 0 185.223 0.608 10 0 ACAERN CC(C)C1([C@H]([NH3+])C(=O)[O-])COC1 258809333 573590651 /nfs/dbraw/zinc/59/06/51/573590651.db2.gz XRCXKUGVHNTTIS-ZCFIWIBFSA-N 0 0 173.212 0.071 10 0 ACAERN C[C@@H]1CC[C@@H](CO)C1=O 238443123 573590658 /nfs/dbraw/zinc/59/06/58/573590658.db2.gz YSEMKVGEXGGABH-RITPCOANSA-N 0 0 128.171 0.594 10 0 ACAERN O=C([O-])c1cnccc1C[NH+]1CCC1 257833691 573590709 /nfs/dbraw/zinc/59/07/09/573590709.db2.gz KCOZRLJWZCOXKV-UHFFFAOYSA-N 0 0 192.218 0.986 10 0 ACAERN CO[C@@]1(C(=O)[O-])CCC[N@@H+](C2CC2)C1 257833688 573590723 /nfs/dbraw/zinc/59/07/23/573590723.db2.gz HZYRGLBMQZJFPF-JTQLQIEISA-N 0 0 199.250 0.714 10 0 ACAERN C[C@@H]1CC[C@H](O)C[C@@H]1O 78708677 573590725 /nfs/dbraw/zinc/59/07/25/573590725.db2.gz HHQLOVPQADAUDW-VQVTYTSYSA-N 0 0 130.187 0.528 10 0 ACAERN CCCOC(=O)c1cc(CO)on1 308404324 573590858 /nfs/dbraw/zinc/59/08/58/573590858.db2.gz IUSGBJUKWCBRQB-UHFFFAOYSA-N 0 0 185.179 0.734 10 0 ACAERN CCN1CCC[C@@H]1[C@H]1[NH2+]C[C@H](C)O1 258813039 573590879 /nfs/dbraw/zinc/59/08/79/573590879.db2.gz YKUSKTVLLIIFIJ-AEJSXWLSSA-N 0 0 184.283 0.805 10 0 ACAERN CCC[C@@H](NC(C)=O)C(=O)N(C)C 308404533 573590899 /nfs/dbraw/zinc/59/08/99/573590899.db2.gz IWYKGXMPPNGODQ-MRVPVSSYSA-N 0 0 186.255 0.379 10 0 ACAERN CO[C@H](C)CCOCCO 144486534 573590904 /nfs/dbraw/zinc/59/09/04/573590904.db2.gz NYVVPXLNMWHRBI-SSDOTTSWSA-N 0 0 148.202 0.420 10 0 ACAERN O=C(OCCO)N1C[C@@H]2CCC[C@H]2C1 126625961 573590906 /nfs/dbraw/zinc/59/09/06/573590906.db2.gz NUNCGVABTSBNEL-IUCAKERBSA-N 0 0 199.250 0.847 10 0 ACAERN CCC(=O)CN1C(=O)CC(C)(C)C1=O 83687163 573590949 /nfs/dbraw/zinc/59/09/49/573590949.db2.gz QNCMHIYFNBFMMQ-UHFFFAOYSA-N 0 0 197.234 0.751 10 0 ACAERN Cc1c(N)cccc1NC(CO)CO 83690148 573592117 /nfs/dbraw/zinc/59/21/17/573592117.db2.gz GXOYWLQADYVCFC-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN CC1=CCC(=O)C[C@H]1O 224956768 573592118 /nfs/dbraw/zinc/59/21/18/573592118.db2.gz WVMVYBISUAVCBD-SSDOTTSWSA-N 0 0 126.155 0.657 10 0 ACAERN CC1(C)CCC(=O)N(CC(N)=O)CC1 83681508 573592155 /nfs/dbraw/zinc/59/21/55/573592155.db2.gz JJDOCMCWDVJGJK-UHFFFAOYSA-N 0 0 198.266 0.510 10 0 ACAERN COc1cc(=O)[nH]c(C)c1C(C)=O 238443591 573592163 /nfs/dbraw/zinc/59/21/63/573592163.db2.gz YSSGVWOBPGJEMO-UHFFFAOYSA-N 0 0 181.191 0.895 10 0 ACAERN O=C([O-])C[NH2+]CC[C@H]1CCCS1 715944752 573592193 /nfs/dbraw/zinc/59/21/93/573592193.db2.gz NQDDHRKQWHFWHB-SSDOTTSWSA-N 0 0 189.280 0.946 10 0 ACAERN O[C@@H]1COC[C@H]1Cc1ccncc1 687970297 573592203 /nfs/dbraw/zinc/59/22/03/573592203.db2.gz RCYWVJIJICKUOX-NXEZZACHSA-N 0 0 179.219 0.631 10 0 ACAERN Nc1n[nH]c(-c2c(O)cccc2F)n1 236381587 573592204 /nfs/dbraw/zinc/59/22/04/573592204.db2.gz UHQFFZYLBXKJKI-UHFFFAOYSA-N 0 0 194.169 0.899 10 0 ACAERN CN(C)c1noc(CNC2CCC2)n1 308631239 573592231 /nfs/dbraw/zinc/59/22/31/573592231.db2.gz ZAVUYXSYUGZJIX-UHFFFAOYSA-N 0 0 196.254 0.778 10 0 ACAERN CC1(C)CC(=O)N(c2cn[nH]c2)C1=O 83686084 573592251 /nfs/dbraw/zinc/59/22/51/573592251.db2.gz PIKJMAVFOSVFMS-UHFFFAOYSA-N 0 0 193.206 0.699 10 0 ACAERN CCS(=O)(=O)C(=O)OC 259135835 573592262 /nfs/dbraw/zinc/59/22/62/573592262.db2.gz DHUGUYVKNJKXBR-UHFFFAOYSA-N 0 0 152.171 0.188 10 0 ACAERN O=C([O-])[C@H]1CC[C@@](O)(C[NH+]2CCC2)C1 257832815 573592267 /nfs/dbraw/zinc/59/22/67/573592267.db2.gz HXDOBEUXFLCLNO-WPRPVWTQSA-N 0 0 199.250 0.308 10 0 ACAERN Cc1nc([C@@H]([NH3+])C(=O)[O-])c(C)s1 82392276 573592343 /nfs/dbraw/zinc/59/23/43/573592343.db2.gz GLZFHNDWOXPHTM-RXMQYKEDSA-N 0 0 186.236 0.844 10 0 ACAERN CCCCc1cn(C)c(=O)[nH]c1=O 144484452 573592360 /nfs/dbraw/zinc/59/23/60/573592360.db2.gz OKMYLJKAEUTDER-UHFFFAOYSA-N 0 0 182.223 0.829 10 0 ACAERN CCN1CCC[C@@H]1[C@@H]1[NH2+]C[C@H](C)O1 258813075 573592372 /nfs/dbraw/zinc/59/23/72/573592372.db2.gz YKUSKTVLLIIFIJ-IVZWLZJFSA-N 0 0 184.283 0.805 10 0 ACAERN Nc1coc2ncncc12 75522394 573592376 /nfs/dbraw/zinc/59/23/76/573592376.db2.gz ZQLQMYQJBBIHTK-UHFFFAOYSA-N 0 0 135.126 0.805 10 0 ACAERN [NH3+][C@@H]([C@@H]1CCOC1)C1(C(=O)[O-])CC1 259520884 573592434 /nfs/dbraw/zinc/59/24/34/573592434.db2.gz AFUMIDGHNGTCKC-RQJHMYQMSA-N 0 0 185.223 0.215 10 0 ACAERN CCC[C@@](C[NH3+])(CF)C(=O)[O-] 257832703 573592483 /nfs/dbraw/zinc/59/24/83/573592483.db2.gz ADNLWUBHVOUVPH-ZETCQYMHSA-N 0 0 163.192 0.786 10 0 ACAERN C[NH2+][C@@H](/C=C/C(=O)[O-])c1cccnc1 259518516 573592515 /nfs/dbraw/zinc/59/25/15/573592515.db2.gz TZKFJMOZZOLSLM-MOVJSRMASA-N 0 0 192.218 0.983 10 0 ACAERN CCCCNC(=O)NC1(CO)CC1 126642377 573592525 /nfs/dbraw/zinc/59/25/25/573592525.db2.gz QGGMXHMTAJAXTC-UHFFFAOYSA-N 0 0 186.255 0.611 10 0 ACAERN C[C@@H](O)CCN1CCC(=O)N1C1CC1 257832832 573592533 /nfs/dbraw/zinc/59/25/33/573592533.db2.gz HXQNYJYIAHCMFC-MRVPVSSYSA-N 0 0 198.266 0.369 10 0 ACAERN Cc1nn(C[C@H](C)O)c(C)c1CO 83677249 573592544 /nfs/dbraw/zinc/59/25/44/573592544.db2.gz YWMNWLVBMCTVLW-LURJTMIESA-N 0 0 184.239 0.373 10 0 ACAERN Cc1[nH]c(=NN)oc1C 75522438 573592563 /nfs/dbraw/zinc/59/25/63/573592563.db2.gz FORSHYXLKJSKAL-UHFFFAOYSA-N 0 0 127.147 0.577 10 0 ACAERN C[C@H](CO)CN1C(=O)CC(C)(C)C1=O 83686194 573592577 /nfs/dbraw/zinc/59/25/77/573592577.db2.gz FADJNTPECRSOEF-ZETCQYMHSA-N 0 0 199.250 0.400 10 0 ACAERN O=CC(=O)NCc1ccco1 258787895 573592602 /nfs/dbraw/zinc/59/26/02/573592602.db2.gz RLFZASIUHCVORB-UHFFFAOYSA-N 0 0 153.137 0.095 10 0 ACAERN CC(C)(C)n1cnc(=O)c(N)c1 257835471 573592624 /nfs/dbraw/zinc/59/26/24/573592624.db2.gz AMQVABIXICFIFR-UHFFFAOYSA-N 0 0 167.212 0.581 10 0 ACAERN C[S@](N)(=O)=NCCC(F)F 404862537 573592636 /nfs/dbraw/zinc/59/26/36/573592636.db2.gz XFMAWOKUDKMZLR-SNVBAGLBSA-N 0 0 172.200 0.613 10 0 ACAERN Nc1nnc(NCc2ccccn2)o1 236378450 573592660 /nfs/dbraw/zinc/59/26/60/573592660.db2.gz KXHFFXDSHPDUCW-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN C[C@@H]1C[C@H](O)C[C@@H]2COC(=O)[C@@H]21 238455020 573592723 /nfs/dbraw/zinc/59/27/23/573592723.db2.gz HSUIZBXFUGPKJY-OOJXKGFFSA-N 0 0 170.208 0.566 10 0 ACAERN COCC(=O)c1ncnn1C(C)C 393539370 573592760 /nfs/dbraw/zinc/59/27/60/573592760.db2.gz RCJCQMRTZFTLEI-UHFFFAOYSA-N 0 0 183.211 0.688 10 0 ACAERN C[C@](O)(CO)c1ccnc(Cl)c1 224370642 573592764 /nfs/dbraw/zinc/59/27/64/573592764.db2.gz MGRBGJCLZSORMR-QMMMGPOBSA-N 0 0 187.626 0.935 10 0 ACAERN C[C@H](C[NH2+]CCc1ccc[nH]1)C(=O)[O-] 258812785 573592807 /nfs/dbraw/zinc/59/28/07/573592807.db2.gz FMDKNGSDLGTGIO-MRVPVSSYSA-N 0 0 196.250 0.868 10 0 ACAERN C[C@@H](O)CN1C(=O)CC(C)(C)C1=O 83686152 573592817 /nfs/dbraw/zinc/59/28/17/573592817.db2.gz MPVPDTFPXXEZQG-ZCFIWIBFSA-N 0 0 185.223 0.152 10 0 ACAERN C[N@H+](C[C@H](N)CC(=O)[O-])C(C)(C)C 258811583 573592821 /nfs/dbraw/zinc/59/28/21/573592821.db2.gz BNQGWBKOIZVMJJ-SSDOTTSWSA-N 0 0 188.271 0.519 10 0 ACAERN CN(CCCO)C(=O)c1cnco1 308405349 573593990 /nfs/dbraw/zinc/59/39/90/573593990.db2.gz JHVRVVQVYFIZQC-UHFFFAOYSA-N 0 0 184.195 0.129 10 0 ACAERN Cc1cnn(CC[NH+](C)C)c1C(=O)[O-] 308632344 573594029 /nfs/dbraw/zinc/59/40/29/573594029.db2.gz ZLSJOUMGWMNJBY-UHFFFAOYSA-N 0 0 197.238 0.451 10 0 ACAERN CC(C)([NH3+])c1coc(C(=O)[O-])n1 259520936 573594103 /nfs/dbraw/zinc/59/41/03/573594103.db2.gz AGGOPQCRMLLQAN-UHFFFAOYSA-N 0 0 170.168 0.567 10 0 ACAERN Cc1nc(C(=O)[O-])[nH]c1[C@H](C)[NH3+] 259520872 573594115 /nfs/dbraw/zinc/59/41/15/573594115.db2.gz AFLDOOSANYUJNK-VKHMYHEASA-N 0 0 169.184 0.436 10 0 ACAERN OCc1cnc2n1CCC[C@H]2O 257832735 573594130 /nfs/dbraw/zinc/59/41/30/573594130.db2.gz AELULQHDXDEUNY-SSDOTTSWSA-N 0 0 168.196 0.203 10 0 ACAERN C[C@H]1CN(N(C)C)[C@@H](C)CC1=O 238455896 573594167 /nfs/dbraw/zinc/59/41/67/573594167.db2.gz RYRAESMTFQSLCF-YUMQZZPRSA-N 0 0 170.256 0.762 10 0 ACAERN [NH3+][C@@H]([C@H]1CCOC1)C1(C(=O)[O-])CC1 259520879 573594175 /nfs/dbraw/zinc/59/41/75/573594175.db2.gz AFUMIDGHNGTCKC-BQBZGAKWSA-N 0 0 185.223 0.215 10 0 ACAERN C[C@@H]1Nc2c(CO)cccc2OC1=O 259135251 573594267 /nfs/dbraw/zinc/59/42/67/573594267.db2.gz GWVVBBUMBVNYAP-LURJTMIESA-N 0 0 193.202 0.898 10 0 ACAERN C[C@@H]1C[C@H](O)[C@@H](CO)[C@@H](C)O1 238455929 573594279 /nfs/dbraw/zinc/59/42/79/573594279.db2.gz NLSYHSFQEFKBIU-NGJRWZKOSA-N 0 0 160.213 0.153 10 0 ACAERN CCn1[nH]c(=O)c2c1COC2 257832722 573594292 /nfs/dbraw/zinc/59/42/92/573594292.db2.gz ADYIKBCJNPBKEO-UHFFFAOYSA-N 0 0 154.169 0.639 10 0 ACAERN Cc1csc(NC(CO)CO)n1 83694778 573594314 /nfs/dbraw/zinc/59/43/14/573594314.db2.gz CERSERDKKBMGIS-UHFFFAOYSA-N 0 0 188.252 0.217 10 0 ACAERN CCCNC(=O)NC1(CO)CC1 126640835 573594320 /nfs/dbraw/zinc/59/43/20/573594320.db2.gz WKOGOHAOXGMINS-UHFFFAOYSA-N 0 0 172.228 0.221 10 0 ACAERN C[C@H]1CN(N=O)[C@@H](C)CC1=O 238455910 573594356 /nfs/dbraw/zinc/59/43/56/573594356.db2.gz GDINJIGHQDWOAD-WDSKDSINSA-N 0 0 156.185 0.967 10 0 ACAERN C[C@@]([NH3+])(Cc1ccncc1F)C(=O)[O-] 238456025 573594378 /nfs/dbraw/zinc/59/43/78/573594378.db2.gz OKNKYTBISVNUHJ-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN C[C@@H](O)CN1O[C@@H](C2CCC2)CC1=O 257833787 573594385 /nfs/dbraw/zinc/59/43/85/573594385.db2.gz IBQYAYFLBBGSNO-VXNVDRBHSA-N 0 0 199.250 0.700 10 0 ACAERN C[C@H]1C[C@](C)(O)N(C)C(=S)N1 238455193 573594414 /nfs/dbraw/zinc/59/44/14/573594414.db2.gz WNTJIOPVUNEWSV-FSPLSTOPSA-N 0 0 174.269 0.293 10 0 ACAERN C[C@H](C[NH3+])c1n[n-]c(=S)o1 259134687 573594417 /nfs/dbraw/zinc/59/44/17/573594417.db2.gz ICNUPYVWEUTSOY-GSVOUGTGSA-N 0 0 159.214 0.421 10 0 ACAERN CCOC(=O)CN[C@H](C)C[NH+](C)C 130485103 573594422 /nfs/dbraw/zinc/59/44/22/573594422.db2.gz WFNVPFRNYMIVRM-MRVPVSSYSA-N 0 0 188.271 0.089 10 0 ACAERN CC(=O)c1c[nH]nc1N 78724555 573594430 /nfs/dbraw/zinc/59/44/30/573594430.db2.gz VGZLPTAGFUZZJS-UHFFFAOYSA-N 0 0 125.131 0.195 10 0 ACAERN C[C@@H]1C[C@H](O)N=C2SCCN21 238455195 573594435 /nfs/dbraw/zinc/59/44/35/573594435.db2.gz NMOPEJJCSLZKLO-RITPCOANSA-N 0 0 172.253 0.502 10 0 ACAERN Nc1nnc(NCc2cccnc2)o1 236378458 573594473 /nfs/dbraw/zinc/59/44/73/573594473.db2.gz KTWHXQCSIKIWLN-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN Cc1cc(N)nc(Cl)c1C(N)=O 238456132 573594475 /nfs/dbraw/zinc/59/44/75/573594475.db2.gz PSFPKJMUTCLUIP-UHFFFAOYSA-N 0 0 185.614 0.725 10 0 ACAERN CCC(CC)CNC1=NC(=O)C(=O)N1 130471959 573594479 /nfs/dbraw/zinc/59/44/79/573594479.db2.gz URTYXHYVIUYIBE-UHFFFAOYSA-N 0 0 197.238 0.025 10 0 ACAERN C[C@@H]1C[C@H](O)C[C@@H]2C(=O)OC[C@@H]21 238455081 573594480 /nfs/dbraw/zinc/59/44/80/573594480.db2.gz HILVLYWMMGXZIH-VGRMVHKJSA-N 0 0 170.208 0.566 10 0 ACAERN CCN(CC)C(=O)NC1(CO)CC1 126641072 573594482 /nfs/dbraw/zinc/59/44/82/573594482.db2.gz ZKYYGFMUOJEZQO-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN C[C@H](O)CN1O[C@@H](C2CCC2)CC1=O 257833783 573594486 /nfs/dbraw/zinc/59/44/86/573594486.db2.gz IBQYAYFLBBGSNO-IONNQARKSA-N 0 0 199.250 0.700 10 0 ACAERN Cc1ncc2c(N)cn(C)c2n1 75524904 573594496 /nfs/dbraw/zinc/59/44/96/573594496.db2.gz UHNTUASKNLHSNT-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN C[C@H]1CCc2nn(C(N)=O)cc21 238456280 573594528 /nfs/dbraw/zinc/59/45/28/573594528.db2.gz ACRKJQSDPCAVFJ-YFKPBYRVSA-N 0 0 165.196 0.860 10 0 ACAERN Cc1nn(C[C@@H](C)O)c(C)c1CO 83677247 573594535 /nfs/dbraw/zinc/59/45/35/573594535.db2.gz YWMNWLVBMCTVLW-ZCFIWIBFSA-N 0 0 184.239 0.373 10 0 ACAERN Cc1ccc(NC(CO)CO)nc1 83694969 573594542 /nfs/dbraw/zinc/59/45/42/573594542.db2.gz UUAXYVSKXHYHFY-UHFFFAOYSA-N 0 0 182.223 0.155 10 0 ACAERN C[C@H]1Nc2c(CO)cccc2OC1=O 259135258 573594558 /nfs/dbraw/zinc/59/45/58/573594558.db2.gz GWVVBBUMBVNYAP-ZCFIWIBFSA-N 0 0 193.202 0.898 10 0 ACAERN NCC(=O)c1ccc(CO)c(O)c1 258064172 573594574 /nfs/dbraw/zinc/59/45/74/573594574.db2.gz SWKNQLJJQWSSLX-UHFFFAOYSA-N 0 0 181.191 0.026 10 0 ACAERN CCCOC[C@H](O)c1cn(C)cn1 233230831 573594575 /nfs/dbraw/zinc/59/45/75/573594575.db2.gz JPQIZEIXIYFDRI-VIFPVBQESA-N 0 0 184.239 0.880 10 0 ACAERN C[C@H]1C[N@H+](CC(=O)[O-])[C@@H](C)CC1=O 238455796 573594599 /nfs/dbraw/zinc/59/45/99/573594599.db2.gz NAEQVASNUKCBSY-BQBZGAKWSA-N 0 0 185.223 0.370 10 0 ACAERN CCCOC[C@H](O)[C@H](O)CCC 233230565 573594610 /nfs/dbraw/zinc/59/46/10/573594610.db2.gz LWTOPYBXMPHZTQ-BDAKNGLRSA-N 0 0 176.256 0.935 10 0 ACAERN C[C@@]12C[C@H](O)[C@@H](C1)[C@@H]1C(=O)OC[C@@H]12 238456035 573594614 /nfs/dbraw/zinc/59/46/14/573594614.db2.gz WUNOVEGZCLYKFB-FVAYPZGXSA-N 0 0 182.219 0.566 10 0 ACAERN COC(=O)[C@](N)(CF)C(C)C 257832699 573594624 /nfs/dbraw/zinc/59/46/24/573594624.db2.gz ADLBVXQAWXVSFR-ZETCQYMHSA-N 0 0 163.192 0.482 10 0 ACAERN C[C@H](O)CN1C(=O)CC(C)(C)C1=O 83686151 573594647 /nfs/dbraw/zinc/59/46/47/573594647.db2.gz MPVPDTFPXXEZQG-LURJTMIESA-N 0 0 185.223 0.152 10 0 ACAERN CN(C)c1nc(N)ns1 78724556 573594674 /nfs/dbraw/zinc/59/46/74/573594674.db2.gz KQCHRXYVUPDRCW-UHFFFAOYSA-N 0 0 144.203 0.186 10 0 ACAERN O[C@@H]1COC[C@@H]1Cc1ccncc1 687970305 573594699 /nfs/dbraw/zinc/59/46/99/573594699.db2.gz RCYWVJIJICKUOX-VHSXEESVSA-N 0 0 179.219 0.631 10 0 ACAERN C[C@H]1CN[C@@H]2O[C@H](C)CN[C@]2(C)O1 238457007 573598077 /nfs/dbraw/zinc/59/80/77/573598077.db2.gz BJLPVXLFBASWNX-BZNPZCIMSA-N 0 0 186.255 0.045 10 0 ACAERN Nc1ncncc1COC(=O)C1CC1 308646530 573598080 /nfs/dbraw/zinc/59/80/80/573598080.db2.gz HWYRCGXENGSRKJ-UHFFFAOYSA-N 0 0 193.206 0.512 10 0 ACAERN CC[C@H]1NC(=O)[C@@H]1C 211929708 573598085 /nfs/dbraw/zinc/59/80/85/573598085.db2.gz NZBAAVNEPKNXQN-RFZPGFLSSA-N 0 0 113.160 0.531 10 0 ACAERN COC[C@@]1(CC(=O)[O-])CCC[NH2+]C1 259523507 573598103 /nfs/dbraw/zinc/59/81/03/573598103.db2.gz ANFCKCDJWZSRSP-SECBINFHSA-N 0 0 187.239 0.477 10 0 ACAERN CN[C@H](NN)c1cccc(C)c1 259137315 573598130 /nfs/dbraw/zinc/59/81/30/573598130.db2.gz HFZIZRRJDCPKAX-SECBINFHSA-N 0 0 165.240 0.676 10 0 ACAERN C[C@](F)(CC(=O)[O-])[C@H]1CC[NH2+]C1 257835706 573598135 /nfs/dbraw/zinc/59/81/35/573598135.db2.gz KXTZLHRWDVEJNT-XPUUQOCRSA-N 0 0 175.203 0.799 10 0 ACAERN Nc1ncccc1[C@@H](O)[C@H]1CCCO1 83711598 573598195 /nfs/dbraw/zinc/59/81/95/573598195.db2.gz GZZFQLKMJOJLDT-RKDXNWHRSA-N 0 0 194.234 0.876 10 0 ACAERN O=C(CC1OCCO1)[C@H]1CCOC1 236395487 573598226 /nfs/dbraw/zinc/59/82/26/573598226.db2.gz GRCKXUCDWFPZEG-ZETCQYMHSA-N 0 0 186.207 0.355 10 0 ACAERN Cn1nccc1C(=O)[C@H]1CCCO1 83710980 573598236 /nfs/dbraw/zinc/59/82/36/573598236.db2.gz BFRBNLJUYKSWGL-MRVPVSSYSA-N 0 0 180.207 0.782 10 0 ACAERN C[C@H](c1cccc(O)c1)[C@@H]([NH3+])C(=O)[O-] 107428642 573598263 /nfs/dbraw/zinc/59/82/63/573598263.db2.gz OJRWBXVDDMATOX-HZGVNTEJSA-N 0 0 195.218 0.908 10 0 ACAERN CC(=O)[C@@H]1[C@@H](C)CC(=O)[C@@]1(C)O 238456955 573598276 /nfs/dbraw/zinc/59/82/76/573598276.db2.gz AHKDXGJWMHLRFE-WLGLDCGKSA-N 0 0 170.208 0.552 10 0 ACAERN CCOC(=O)[C@H](N)c1coc(C)n1 259616220 573598287 /nfs/dbraw/zinc/59/82/87/573598287.db2.gz FLBAWOKIZXHASM-SSDOTTSWSA-N 0 0 184.195 0.546 10 0 ACAERN Cc1cc(=O)[nH]c([C@H]2CCCO2)n1 83710576 573598289 /nfs/dbraw/zinc/59/82/89/573598289.db2.gz LIFQDWNXKUUXOU-SSDOTTSWSA-N 0 0 180.207 0.930 10 0 ACAERN COCc1nc2c([nH]1)C[C@@H](O)CC2 82395296 573598341 /nfs/dbraw/zinc/59/83/41/573598341.db2.gz AFPBQEMBTXIHBZ-LURJTMIESA-N 0 0 182.223 0.406 10 0 ACAERN C[C@H](c1cccc(O)c1)[C@H]([NH3+])C(=O)[O-] 107428635 573598349 /nfs/dbraw/zinc/59/83/49/573598349.db2.gz OJRWBXVDDMATOX-MUWHJKNJSA-N 0 0 195.218 0.908 10 0 ACAERN C[C@H](O)c1cc(C2OCCO2)no1 238445899 573598358 /nfs/dbraw/zinc/59/83/58/573598358.db2.gz FYOLINDDMPCFKC-YFKPBYRVSA-N 0 0 185.179 0.773 10 0 ACAERN C[C@@H]1[C@H](CC(=O)[O-])[C@@H](O)CC[N@@H+]1C 238457394 573598764 /nfs/dbraw/zinc/59/87/64/573598764.db2.gz SKCCGXUMAJOUSC-CSMHCCOUSA-N 0 0 187.239 0.162 10 0 ACAERN C[Si](C)(CO)c1ccco1 238456757 573598462 /nfs/dbraw/zinc/59/84/62/573598462.db2.gz RBIOLHMWHWWONH-UHFFFAOYSA-N 0 0 156.257 0.727 10 0 ACAERN Cn1ccnc1[C@H](O)[C@H]1CCCO1 83711073 573598526 /nfs/dbraw/zinc/59/85/26/573598526.db2.gz QRXSTJMPDAUGRV-HTQZYQBOSA-N 0 0 182.223 0.633 10 0 ACAERN Cn1cc(C[C@@H](O)[C@H]2CCCO2)cn1 83711042 573598556 /nfs/dbraw/zinc/59/85/56/573598556.db2.gz WSHKBGBMYGLNSQ-NXEZZACHSA-N 0 0 196.250 0.503 10 0 ACAERN Nc1n[nH]c(-c2ccc(F)cc2O)n1 236382903 573598562 /nfs/dbraw/zinc/59/85/62/573598562.db2.gz TZVJEQUYRHVCBI-UHFFFAOYSA-N 0 0 194.169 0.899 10 0 ACAERN CC[C@H]1CC(=O)N[C@H]1C 78730667 573598573 /nfs/dbraw/zinc/59/85/73/573598573.db2.gz OEJKSMPYHSRFFY-WDSKDSINSA-N 0 0 127.187 0.921 10 0 ACAERN CC[C@H]1OC(=O)O[C@@H]1CCO 198350090 573598594 /nfs/dbraw/zinc/59/85/94/573598594.db2.gz QIKWETMXNKFCCN-PHDIDXHHSA-N 0 0 160.169 0.683 10 0 ACAERN Cc1ccccc1C1(NN)COC1 258815004 573598595 /nfs/dbraw/zinc/59/85/95/573598595.db2.gz YCYMJQDPHFXTMY-UHFFFAOYSA-N 0 0 178.235 0.684 10 0 ACAERN O=CNCC(F)(F)F 78730409 573598599 /nfs/dbraw/zinc/59/85/99/573598599.db2.gz VRMVPBDYTFYKKL-UHFFFAOYSA-N 0 0 127.065 0.295 10 0 ACAERN C[NH+](C)C[C@]1(O)CC[C@@H](C(=O)[O-])C1 257835751 573598603 /nfs/dbraw/zinc/59/86/03/573598603.db2.gz KYQPWKUCWABEFT-APPZFPTMSA-N 0 0 187.239 0.164 10 0 ACAERN Cc1[nH]cc(C[C@@H]([NH3+])C(=O)[O-])c1C 82395323 573598639 /nfs/dbraw/zinc/59/86/39/573598639.db2.gz KOLRQUHHJGASNK-MRVPVSSYSA-N 0 0 182.223 0.586 10 0 ACAERN O[C@@H](c1cncnc1)[C@H]1CCCO1 83711048 573598661 /nfs/dbraw/zinc/59/86/61/573598661.db2.gz DKXJTXWXMRVHND-BDAKNGLRSA-N 0 0 180.207 0.689 10 0 ACAERN Cn1cc(C[C@@H](O)[C@@H]2CCCO2)cn1 83711039 573598667 /nfs/dbraw/zinc/59/86/67/573598667.db2.gz WSHKBGBMYGLNSQ-ZJUUUORDSA-N 0 0 196.250 0.503 10 0 ACAERN CCC(=O)NCC(C)=O 78731125 573598693 /nfs/dbraw/zinc/59/86/93/573598693.db2.gz OGHKZFKVXYQNLI-UHFFFAOYSA-N 0 0 129.159 0.102 10 0 ACAERN C[C@@]12NC(=O)C[C@H]1CCO2 238457206 573598701 /nfs/dbraw/zinc/59/87/01/573598701.db2.gz KFEUSXZUYJVGDM-VDTYLAMSSA-N 0 0 141.170 0.259 10 0 ACAERN CC[C@@]1(C)CC(=O)N(CCCO)O1 257835671 573598742 /nfs/dbraw/zinc/59/87/42/573598742.db2.gz KWVABXPQDBAVIX-VIFPVBQESA-N 0 0 187.239 0.701 10 0 ACAERN C[NH2+][C@@H](O)c1ccc2c(c1)CC(=O)N2 259523315 573598757 /nfs/dbraw/zinc/59/87/57/573598757.db2.gz UEZOFRRTFLOMHB-JTQLQIEISA-N 0 0 192.218 0.392 10 0 ACAERN OCc1cnc([C@H]2CCCO2)nc1 83714903 573601943 /nfs/dbraw/zinc/60/19/43/573601943.db2.gz YEOHCDAKPIGQJQ-MRVPVSSYSA-N 0 0 180.207 0.820 10 0 ACAERN Nc1nc([C@@H]2CCOC2)no1 83718037 573601966 /nfs/dbraw/zinc/60/19/66/573601966.db2.gz RTTYHKKVKUDQOQ-SCSAIBSYSA-N 0 0 155.157 0.156 10 0 ACAERN Nc1ncccc1[C@H]([NH3+])[C@@H]1CCOC1 83716922 573601973 /nfs/dbraw/zinc/60/19/73/573601973.db2.gz UTPFEILYESGJFE-VXNVDRBHSA-N 0 0 193.250 0.700 10 0 ACAERN CC(=O)Cc1nc([C@H]2CCOC2)no1 83718387 573602036 /nfs/dbraw/zinc/60/20/36/573602036.db2.gz FEHNQUCBLTXIRK-ZETCQYMHSA-N 0 0 196.206 0.705 10 0 ACAERN CCc1nc(N)nc([C@@H]2CCCO2)n1 83715411 573602048 /nfs/dbraw/zinc/60/20/48/573602048.db2.gz YXPMBTWBVUQORD-LURJTMIESA-N 0 0 194.238 0.868 10 0 ACAERN CN1C(=O)CCc2cc(N)cnc21 258066900 573602062 /nfs/dbraw/zinc/60/20/62/573602062.db2.gz UAYPMFKRVITXPK-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN Cc1nc(N)nc([C@H]2CCOC2)n1 83718849 573602071 /nfs/dbraw/zinc/60/20/71/573602071.db2.gz ZSBZBDMQEHBNOL-LURJTMIESA-N 0 0 180.211 0.266 10 0 ACAERN Cc1cc([C@@H](C)N[C@H](C)C(N)=O)no1 308649123 573602099 /nfs/dbraw/zinc/60/20/99/573602099.db2.gz JIEXJRAWDQOXMI-RNFRBKRXSA-N 0 0 197.238 0.507 10 0 ACAERN CC1(C)C[C@@H]1[NH2+]C[C@](C)(O)C(=O)[O-] 130491118 573602102 /nfs/dbraw/zinc/60/21/02/573602102.db2.gz VPDYUOUDVOYTBY-RCOVLWMOSA-N 0 0 187.239 0.210 10 0 ACAERN C[NH2+][C@@H](c1cncnc1)[C@H]1CCOC1 83717135 573602104 /nfs/dbraw/zinc/60/21/04/573602104.db2.gz PCRYKRRWZRSRLJ-WCBMZHEXSA-N 0 0 193.250 0.774 10 0 ACAERN COC(=O)CN[C@@H]1[C@H]2CCCC[C@H]21 393540764 573602155 /nfs/dbraw/zinc/60/21/55/573602155.db2.gz XQYAPZUUUZHTIZ-MBTKJCJQSA-N 0 0 183.251 0.938 10 0 ACAERN O=C1CNCc2[nH]c(C3CC3)nc21 82398363 573602161 /nfs/dbraw/zinc/60/21/61/573602161.db2.gz DGNYNTYQYHEWFH-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN C[NH2+][C@@H](c1nccn1C)[C@@H]1CCOC1 83717283 573602173 /nfs/dbraw/zinc/60/21/73/573602173.db2.gz OJTOIVBYCJBJBN-RKDXNWHRSA-N 0 0 195.266 0.717 10 0 ACAERN CCCCNc1noc(N)n1 75542652 573602194 /nfs/dbraw/zinc/60/21/94/573602194.db2.gz RDQITBNQOUMKAF-UHFFFAOYSA-N 0 0 156.189 0.864 10 0 ACAERN C[C@H](N)c1nc([C@H]2CCOC2)no1 83715692 573602197 /nfs/dbraw/zinc/60/21/97/573602197.db2.gz XAEBGDWIFFNHHK-WDSKDSINSA-N 0 0 183.211 0.593 10 0 ACAERN [NH3+]Cc1cnc([C@H]2CCOC2)nc1 83718123 573602217 /nfs/dbraw/zinc/60/22/17/573602217.db2.gz PACUEIPFAPWYRW-QMMMGPOBSA-N 0 0 179.223 0.439 10 0 ACAERN C[C@@H](N)c1nc([C@H]2CCOC2)no1 83715694 573602270 /nfs/dbraw/zinc/60/22/70/573602270.db2.gz XAEBGDWIFFNHHK-RITPCOANSA-N 0 0 183.211 0.593 10 0 ACAERN Cn1nc([C@H]2CCOC2)cc1C=O 259140070 573602276 /nfs/dbraw/zinc/60/22/76/573602276.db2.gz HEGAUOBUHHBRND-ZETCQYMHSA-N 0 0 180.207 0.737 10 0 ACAERN C[C@@H]1CCN2C(=O)CCC[C@@]12O 223182222 573602347 /nfs/dbraw/zinc/60/23/47/573602347.db2.gz YMFFCGNYOQORNQ-VXNVDRBHSA-N 0 0 169.224 0.727 10 0 ACAERN Nc1nc([C@@H]2CCCO2)no1 83714761 573602349 /nfs/dbraw/zinc/60/23/49/573602349.db2.gz VSSJBLKYRWAFKU-BYPYZUCNSA-N 0 0 155.157 0.503 10 0 ACAERN C[C@@H](O)c1nc([C@H]2CCOC2)no1 83718532 573602373 /nfs/dbraw/zinc/60/23/73/573602373.db2.gz JEJCXQGEWODSOT-RITPCOANSA-N 0 0 184.195 0.627 10 0 ACAERN C[C@@H](O)Cc1nc([C@@H]2CCOC2)no1 83718537 573602384 /nfs/dbraw/zinc/60/23/84/573602384.db2.gz TVBHDRGISPQBIX-RNFRBKRXSA-N 0 0 198.222 0.497 10 0 ACAERN O=Cc1cnc([C@@H]2CCOC2)nc1 83718080 573602409 /nfs/dbraw/zinc/60/24/09/573602409.db2.gz ZETVWADRICMCKH-MRVPVSSYSA-N 0 0 178.191 0.793 10 0 ACAERN C[NH2+][C@H](c1nccn1C)[C@H]1CCOC1 83717289 573602505 /nfs/dbraw/zinc/60/25/05/573602505.db2.gz OJTOIVBYCJBJBN-IUCAKERBSA-N 0 0 195.266 0.717 10 0 ACAERN Nc1nc([C@H]2CCOC2)no1 83718039 573602538 /nfs/dbraw/zinc/60/25/38/573602538.db2.gz RTTYHKKVKUDQOQ-BYPYZUCNSA-N 0 0 155.157 0.156 10 0 ACAERN O=C([O-])C[C@]1(O)CCC[N@@H+]2CCC[C@@H]21 107435164 573602547 /nfs/dbraw/zinc/60/25/47/573602547.db2.gz IJFHVEUDCDMUNH-PSASIEDQSA-N 0 0 199.250 0.450 10 0 ACAERN CO[C@@H]1C=CC[C@@H](CNC(C)=O)O1 223184722 573602549 /nfs/dbraw/zinc/60/25/49/573602549.db2.gz WSOGZLRUHCIMNY-IUCAKERBSA-N 0 0 185.223 0.440 10 0 ACAERN Cc1cc(N)cc(C)c1C(N)=O 238446978 573602550 /nfs/dbraw/zinc/60/25/50/573602550.db2.gz UPHHXKJCVIRSRZ-UHFFFAOYSA-N 0 0 164.208 0.985 10 0 ACAERN CC(=O)c1nc([C@H]2CCOC2)no1 83718383 573602560 /nfs/dbraw/zinc/60/25/60/573602560.db2.gz HTNHMZIPJMSANQ-LURJTMIESA-N 0 0 182.179 0.776 10 0 ACAERN OCc1c[nH]c([C@@H]2CCCO2)n1 83715007 573602589 /nfs/dbraw/zinc/60/25/89/573602589.db2.gz OLVVXUFLQSGOSW-ZETCQYMHSA-N 0 0 168.196 0.754 10 0 ACAERN C[Si](C)(C)[C@@H]1C[C@H](N)C(=O)O1 238446673 573602608 /nfs/dbraw/zinc/60/26/08/573602608.db2.gz KDMJYEVKUWQVGN-NTSWFWBYSA-N 0 0 173.288 0.507 10 0 ACAERN OCc1c[nH]c([C@H]2CCCO2)n1 83715009 573602644 /nfs/dbraw/zinc/60/26/44/573602644.db2.gz OLVVXUFLQSGOSW-SSDOTTSWSA-N 0 0 168.196 0.754 10 0 ACAERN C[C@@H](CO)CNc1nc(C2CC2)no1 308648395 573606824 /nfs/dbraw/zinc/60/68/24/573606824.db2.gz IZPDLTXWSGXKBK-ZCFIWIBFSA-N 0 0 197.238 0.987 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@@H]1CCO[C@@H]1C 86757874 573606840 /nfs/dbraw/zinc/60/68/40/573606840.db2.gz QOKPIBAUQHBXBD-NBEYISGCSA-N 0 0 199.250 0.505 10 0 ACAERN Cc1n[nH]c(-n2cccn2)c1N 75545687 573606848 /nfs/dbraw/zinc/60/68/48/573606848.db2.gz BAGDPZQRDVRJTL-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN COc1cc(C(N)N)c(OC)cc1C 259525422 573606891 /nfs/dbraw/zinc/60/68/91/573606891.db2.gz WAICRYDCNYZHMT-UHFFFAOYSA-N 0 0 196.250 0.928 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]1[NH2+]CCS1 75544986 573606907 /nfs/dbraw/zinc/60/69/07/573606907.db2.gz CMVKHCRKBVUWBB-CRCLSJGQSA-N 0 0 161.226 0.370 10 0 ACAERN C[C@H](F)C[C@H]1CS(=O)(=O)C[C@@H]1O 257836920 573606918 /nfs/dbraw/zinc/60/69/18/573606918.db2.gz AQXIUNQBFJUMSO-ACZMJKKPSA-N 0 0 196.243 0.140 10 0 ACAERN Nc1ncnc([C@@H]2CCCOC2)n1 83722820 573606966 /nfs/dbraw/zinc/60/69/66/573606966.db2.gz KMGTVISDWQLPLI-ZCFIWIBFSA-N 0 0 180.211 0.348 10 0 ACAERN [NH3+][C@@H](CO)SC1CCCC1 259123228 573606969 /nfs/dbraw/zinc/60/69/69/573606969.db2.gz CBCPCXQGZOESHA-SSDOTTSWSA-N 0 0 161.270 0.939 10 0 ACAERN O=c1ccc2c(O)cncc2[nH]1 75545213 573606995 /nfs/dbraw/zinc/60/69/95/573606995.db2.gz NZLGPOBIIXDYHD-UHFFFAOYSA-N 0 0 162.148 0.629 10 0 ACAERN C[C@H](F)C[C@@H]1CS(=O)(=O)C[C@@H]1O 257836926 573607040 /nfs/dbraw/zinc/60/70/40/573607040.db2.gz AQXIUNQBFJUMSO-XVMARJQXSA-N 0 0 196.243 0.140 10 0 ACAERN C[C@H](NCc1ncon1)[C@@H]1CCCO1 308647516 573607048 /nfs/dbraw/zinc/60/70/48/573607048.db2.gz ICOWDLIVFFZBSZ-YUMQZZPRSA-N 0 0 197.238 0.727 10 0 ACAERN C[C@@H]1C(=O)OC(C)(C)[C@@H]1O 238448540 573607072 /nfs/dbraw/zinc/60/70/72/573607072.db2.gz UTUCFVPOIPOGBD-CRCLSJGQSA-N 0 0 144.170 0.319 10 0 ACAERN C[C@H](CNN)Nc1ccccc1 75546924 573607094 /nfs/dbraw/zinc/60/70/94/573607094.db2.gz JEWBUIPBMDBULU-MRVPVSSYSA-N 0 0 165.240 0.950 10 0 ACAERN COc1nc(C=O)nc(OC)c1C 257837100 573607106 /nfs/dbraw/zinc/60/71/06/573607106.db2.gz LIADVPLPUOOHAR-UHFFFAOYSA-N 0 0 182.179 0.615 10 0 ACAERN CCCCc1ncc(N)c(N)n1 75547503 573607111 /nfs/dbraw/zinc/60/71/11/573607111.db2.gz QMFMYGXQWQFCHK-UHFFFAOYSA-N 0 0 166.228 0.984 10 0 ACAERN C[C@H]1COC(NC2=N[C@H](C)CO2)=N1 238447404 573607118 /nfs/dbraw/zinc/60/71/18/573607118.db2.gz LKKVDCPIPZQYDU-OLQVQODUSA-N 0 0 183.211 0.125 10 0 ACAERN CC1=C(C(=O)[O-])SC[C@H]1[NH3+] 75544046 573607144 /nfs/dbraw/zinc/60/71/44/573607144.db2.gz GLJQLZWWWQVVNE-SCSAIBSYSA-N 0 0 159.210 0.419 10 0 ACAERN C[C@@H]1OCC[C@H]1[C@H](O)Cc1ncc[nH]1 86760268 573607161 /nfs/dbraw/zinc/60/71/61/573607161.db2.gz YPXPSXIWJQWSRN-DJLDLDEBSA-N 0 0 196.250 0.738 10 0 ACAERN OCc1cnc([C@H]2CCCOC2)nc1 83722539 573607164 /nfs/dbraw/zinc/60/71/64/573607164.db2.gz XZNSAKRVRZPLEL-VIFPVBQESA-N 0 0 194.234 0.863 10 0 ACAERN Cc1ccn(-c2n[nH]cc2N)n1 75545680 573607172 /nfs/dbraw/zinc/60/71/72/573607172.db2.gz AZJKYXJYOPDSRX-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN Cc1nc(N)nc(C2CCOCC2)n1 83720051 573607192 /nfs/dbraw/zinc/60/71/92/573607192.db2.gz VVAXGPLZEWATDV-UHFFFAOYSA-N 0 0 194.238 0.656 10 0 ACAERN [NH3+][C@@H]1CCC[C@@]2(C[C@@H]2C(=O)[O-])C1 258504671 573607240 /nfs/dbraw/zinc/60/72/40/573607240.db2.gz LAELWUKMSHQEJB-BHNWBGBOSA-N 0 0 169.224 0.979 10 0 ACAERN CONC(=O)[C@H]1CCO[C@@H]1C 86758856 573607244 /nfs/dbraw/zinc/60/72/44/573607244.db2.gz GQXZAPSTKGEWQV-RITPCOANSA-N 0 0 159.185 0.089 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@@H]1CCO[C@H]1C 86757876 573607255 /nfs/dbraw/zinc/60/72/55/573607255.db2.gz QOKPIBAUQHBXBD-CNUIFLNQSA-N 0 0 199.250 0.505 10 0 ACAERN Cc1cc(N)cc(C[C@H]([NH3+])C(=O)[O-])c1 238447846 573607261 /nfs/dbraw/zinc/60/72/61/573607261.db2.gz OUUSSNORQFQGMY-VIFPVBQESA-N 0 0 194.234 0.532 10 0 ACAERN C[C@H](NCc1ncon1)[C@H]1CCCO1 308647514 573607264 /nfs/dbraw/zinc/60/72/64/573607264.db2.gz ICOWDLIVFFZBSZ-JGVFFNPUSA-N 0 0 197.238 0.727 10 0 ACAERN O=Cc1cn(Cc2ncon2)cn1 236419750 573607265 /nfs/dbraw/zinc/60/72/65/573607265.db2.gz DYVFLPDDIVJWMG-UHFFFAOYSA-N 0 0 178.151 0.127 10 0 ACAERN C[C@H]1OCC[C@@H]1C(=O)Cc1ncc[nH]1 86756584 573607276 /nfs/dbraw/zinc/60/72/76/573607276.db2.gz KZMUFFBMJAVUIJ-SFYZADRCSA-N 0 0 194.234 0.946 10 0 ACAERN CC1(C)[C@@H]([NH3+])[C@@H]1CC(=O)[O-] 142761236 573607290 /nfs/dbraw/zinc/60/72/90/573607290.db2.gz FHAOOYQBUDCSQV-NJGYIYPDSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@H](F)C[C@H]1CS(=O)(=O)C[C@H]1O 257836922 573607291 /nfs/dbraw/zinc/60/72/91/573607291.db2.gz AQXIUNQBFJUMSO-LYFYHCNISA-N 0 0 196.243 0.140 10 0 ACAERN C[C@H]1OCC[C@H]1C(=O)NC1CC(O)C1 86759296 573607312 /nfs/dbraw/zinc/60/73/12/573607312.db2.gz LPUAZBRJEPUTGM-MDVIFZSFSA-N 0 0 199.250 0.051 10 0 ACAERN CC(=O)[C@@H](F)[C@@H]1CCCS1(=O)=O 257837333 573607344 /nfs/dbraw/zinc/60/73/44/573607344.db2.gz KZSXTXHFKKQDSZ-NKWVEPMBSA-N 0 0 194.227 0.491 10 0 ACAERN CC(=O)[C@H]1C[C@@H](C)C(=O)O1 238447661 573607356 /nfs/dbraw/zinc/60/73/56/573607356.db2.gz IVWDUPZYPSDXEV-INEUFUBQSA-N 0 0 142.154 0.527 10 0 ACAERN Nc1cc(=O)[nH]c([C@@H]2CCCOC2)n1 83720325 573607358 /nfs/dbraw/zinc/60/73/58/573607358.db2.gz QVMGNKDFRYYCEI-ZCFIWIBFSA-N 0 0 195.222 0.246 10 0 ACAERN O=C([O-])C(F)(F)[C@@]1(F)CCC[NH2+]C1 257837398 573607376 /nfs/dbraw/zinc/60/73/76/573607376.db2.gz LCMCCCZLPILKSX-ZCFIWIBFSA-N 0 0 197.156 0.798 10 0 ACAERN COC(=O)c1cc([C@H](C)O)[nH]n1 259526769 573607380 /nfs/dbraw/zinc/60/73/80/573607380.db2.gz SWIMUCRWCJZZIA-BYPYZUCNSA-N 0 0 170.168 0.250 10 0 ACAERN Cc1cc([C@@H](C)N[C@@H](C)C(N)=O)no1 308649124 573607384 /nfs/dbraw/zinc/60/73/84/573607384.db2.gz JIEXJRAWDQOXMI-RQJHMYQMSA-N 0 0 197.238 0.507 10 0 ACAERN CNCc1noc([C@H]2CCO[C@H]2C)n1 86761034 573607407 /nfs/dbraw/zinc/60/74/07/573607407.db2.gz SDOQSSWIGYXVSU-BQBZGAKWSA-N 0 0 197.238 0.681 10 0 ACAERN NNCNCCc1ccccc1F 259125840 573607414 /nfs/dbraw/zinc/60/74/14/573607414.db2.gz QDXUINAMKANJOQ-UHFFFAOYSA-N 0 0 183.230 0.379 10 0 ACAERN CC(C)C1(C[C@@H]([NH3+])C(=O)[O-])COC1 258820835 573607464 /nfs/dbraw/zinc/60/74/64/573607464.db2.gz YUULCUBRHCKPAZ-SSDOTTSWSA-N 0 0 187.239 0.461 10 0 ACAERN COc1cc2ncccc2[nH]c1=O 142733393 573607473 /nfs/dbraw/zinc/60/74/73/573607473.db2.gz KVAMKGRBCAVZIB-UHFFFAOYSA-N 0 0 176.175 0.932 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nc(N)no1 86761105 573607486 /nfs/dbraw/zinc/60/74/86/573607486.db2.gz HCELWIWASUWYOP-WHFBIAKZSA-N 0 0 169.184 0.544 10 0 ACAERN C[C@@H]1OCC[C@@H]1C(=O)NC1CC(O)C1 86759303 573607499 /nfs/dbraw/zinc/60/74/99/573607499.db2.gz LPUAZBRJEPUTGM-KRTGUUSXSA-N 0 0 199.250 0.051 10 0 ACAERN Cc1ccncc1C[C@@H]([NH3+])CC(=O)[O-] 238476549 573606801 /nfs/dbraw/zinc/60/68/01/573606801.db2.gz JYAGKTFTWBXFLP-SECBINFHSA-N 0 0 194.234 0.735 10 0 ACAERN CC(C)n1nc(C[NH3+])[n-]c1=O 259126194 573609787 /nfs/dbraw/zinc/60/97/87/573609787.db2.gz FXKLBRGAPUVVAA-UHFFFAOYSA-N 0 0 156.189 0.023 10 0 ACAERN C[C@](O)(CO)[C@@H]1CCCC[C@@H]1O 238448645 573609789 /nfs/dbraw/zinc/60/97/89/573609789.db2.gz UZPGCDODHIRJIC-VGMNWLOBSA-N 0 0 174.240 0.281 10 0 ACAERN O=C([O-])CCC[NH+]1CCC1 78749658 573609806 /nfs/dbraw/zinc/60/98/06/573609806.db2.gz LIODUSNLTKTOMO-UHFFFAOYSA-N 0 0 143.186 0.557 10 0 ACAERN C[C@@]1(C2=CCCCC2)C(=O)NN=C1N 238448631 573609810 /nfs/dbraw/zinc/60/98/10/573609810.db2.gz YVVYMEKVRRRJHN-JTQLQIEISA-N 0 0 193.250 0.895 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nc(CN)no1 86760961 573609811 /nfs/dbraw/zinc/60/98/11/573609811.db2.gz GYCCPUMNZAENIA-RITPCOANSA-N 0 0 183.211 0.421 10 0 ACAERN OCc1ccnc([C@H]2CCCOC2)n1 83722536 573609817 /nfs/dbraw/zinc/60/98/17/573609817.db2.gz MPEMNFHCIKVLEM-QMMMGPOBSA-N 0 0 194.234 0.863 10 0 ACAERN O=C([O-])C(F)(F)[C@]1(F)CCC[NH2+]C1 257837397 573609841 /nfs/dbraw/zinc/60/98/41/573609841.db2.gz LCMCCCZLPILKSX-LURJTMIESA-N 0 0 197.156 0.798 10 0 ACAERN Cc1cc2nc(N)cc(N)n2n1 75545704 573609857 /nfs/dbraw/zinc/60/98/57/573609857.db2.gz YYJOCLFLSSUYQP-UHFFFAOYSA-N 0 0 163.184 0.202 10 0 ACAERN OCc1ccnc(C2CCOCC2)n1 83719907 573609871 /nfs/dbraw/zinc/60/98/71/573609871.db2.gz WTOBYXNMVHBYEX-UHFFFAOYSA-N 0 0 194.234 0.863 10 0 ACAERN CN[C@H](NN)c1ccc(F)c(C)c1 259130878 573609877 /nfs/dbraw/zinc/60/98/77/573609877.db2.gz GYAVDMNZZRRTIA-SECBINFHSA-N 0 0 183.230 0.815 10 0 ACAERN COC(=O)C[C@H](CC(C)C)ON 257837099 573609903 /nfs/dbraw/zinc/60/99/03/573609903.db2.gz LHWPBWDDGFULFZ-ZETCQYMHSA-N 0 0 175.228 0.855 10 0 ACAERN C[C@@]12CC[C@@]1(C)C(=O)N2 238447617 573609905 /nfs/dbraw/zinc/60/99/05/573609905.db2.gz YRHVORCTWYXLIN-NKWVEPMBSA-N 0 0 125.171 0.675 10 0 ACAERN [NH3+]Cc1cnc([C@H]2CCCOC2)nc1 83722506 573609944 /nfs/dbraw/zinc/60/99/44/573609944.db2.gz JCOPMBIKCFQVMX-VIFPVBQESA-N 0 0 193.250 0.829 10 0 ACAERN COC(=O)[C@@H](NC1CC1)c1ccc[nH]1 259131232 573609947 /nfs/dbraw/zinc/60/99/47/573609947.db2.gz SMNPFIWJUVJNSI-VIFPVBQESA-N 0 0 194.234 0.981 10 0 ACAERN OCc1cc(C[C@@H]2CCCOC2)n[nH]1 258411134 573609963 /nfs/dbraw/zinc/60/99/63/573609963.db2.gz DBXVZAKERSGQEL-QMMMGPOBSA-N 0 0 196.250 0.871 10 0 ACAERN COC(=O)[C@H](ON)c1ccc(O)cc1 257837364 573609965 /nfs/dbraw/zinc/60/99/65/573609965.db2.gz LAXDNFGXFINZMN-MRVPVSSYSA-N 0 0 197.190 0.497 10 0 ACAERN Cc1nnn2c(NN)cccc12 75545689 573609972 /nfs/dbraw/zinc/60/99/72/573609972.db2.gz MPOZOUXGHWPWLU-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN C[C@H]1[C@@H](O)C(=O)CC1(C)C 238448303 573609986 /nfs/dbraw/zinc/60/99/86/573609986.db2.gz LUFABYJQLHGTKS-CAHLUQPWSA-N 0 0 142.198 0.982 10 0 ACAERN O=c1[nH]ccnc1Cc1cccnc1 236416125 573610012 /nfs/dbraw/zinc/61/00/12/573610012.db2.gz NWEFHXTXMDOEEG-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN C[C@@H](Nc1ccn(C)n1)C(C)(C)O 83726969 573610015 /nfs/dbraw/zinc/61/00/15/573610015.db2.gz CAWZZLNOELBGEN-SSDOTTSWSA-N 0 0 183.255 0.991 10 0 ACAERN CC(=O)[C@@H](O)C1CCOCC1 259127418 573610022 /nfs/dbraw/zinc/61/00/22/573610022.db2.gz LMHLVVGLMSCNRH-MRVPVSSYSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@@H]1OCC[C@H]1C(=O)Nc1ncc[nH]1 86759525 573610028 /nfs/dbraw/zinc/61/00/28/573610028.db2.gz VXOSMUGKJSJWQT-NKWVEPMBSA-N 0 0 195.222 0.195 10 0 ACAERN C[C@](O)(CO)Cc1ccccc1O 238448377 573610060 /nfs/dbraw/zinc/61/00/60/573610060.db2.gz LFNPMPYDKMXDEN-SNVBAGLBSA-N 0 0 182.219 0.678 10 0 ACAERN CCOC(=O)[C@@H](NC)c1ccc[nH]1 259128311 573610076 /nfs/dbraw/zinc/61/00/76/573610076.db2.gz GVCJRVTTYBONCX-QMMMGPOBSA-N 0 0 182.223 0.838 10 0 ACAERN Nc1nc([C@H]2CCCOC2)no1 83722437 573610445 /nfs/dbraw/zinc/61/04/45/573610445.db2.gz YKBUNHFHLGVLJY-YFKPBYRVSA-N 0 0 169.184 0.546 10 0 ACAERN COC(=O)[C@@H](ON)c1ccc(O)cc1 257837365 573610118 /nfs/dbraw/zinc/61/01/18/573610118.db2.gz LAXDNFGXFINZMN-QMMMGPOBSA-N 0 0 197.190 0.497 10 0 ACAERN C[C@H](Nc1ccn(C)n1)C(C)(C)O 83726966 573610139 /nfs/dbraw/zinc/61/01/39/573610139.db2.gz CAWZZLNOELBGEN-ZETCQYMHSA-N 0 0 183.255 0.991 10 0 ACAERN C[C@@H]1CCCCC(=O)N1CCO 238448101 573610151 /nfs/dbraw/zinc/61/01/51/573610151.db2.gz SFFIVNTVWGMOOM-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN C[C@@]12CC[C@@](C)(O1)[C@@H](O)C(=O)C2 238447382 573610208 /nfs/dbraw/zinc/61/02/08/573610208.db2.gz DACYTFCEPMOUKL-XHNCKOQMSA-N 0 0 170.208 0.648 10 0 ACAERN O=C([O-])c1scnc1[C@H]1CC[NH2+]C1 258069179 573610220 /nfs/dbraw/zinc/61/02/20/573610220.db2.gz LJOOBZPMOCQQCG-YFKPBYRVSA-N 0 0 198.247 0.918 10 0 ACAERN O=C1CCC(N2C(=O)CNC2=O)CC1 236418162 573610246 /nfs/dbraw/zinc/61/02/46/573610246.db2.gz NVUYOTPVLQKIOO-UHFFFAOYSA-N 0 0 196.206 0.050 10 0 ACAERN CN1CCCC[C@H]1ON 258069225 573610259 /nfs/dbraw/zinc/61/02/59/573610259.db2.gz VRPBWBYLHMJZMZ-ZCFIWIBFSA-N 0 0 130.191 0.319 10 0 ACAERN O=c1[nH]ccnc1OC[C@H]1CCOC1 236416959 573610279 /nfs/dbraw/zinc/61/02/79/573610279.db2.gz FSOLAWGQQJDINP-ZETCQYMHSA-N 0 0 196.206 0.185 10 0 ACAERN Cc1nc2ncnc(N)c2n1C 75545688 573610283 /nfs/dbraw/zinc/61/02/83/573610283.db2.gz UQLZKQJLSWSBNW-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN O=Cc1nc([C@H]2CCCOC2)no1 83722716 573610324 /nfs/dbraw/zinc/61/03/24/573610324.db2.gz OYAPREXASOWHRN-LURJTMIESA-N 0 0 182.179 0.776 10 0 ACAERN CC(=O)CCN1OC(C)(C)CC1=O 257837075 573610332 /nfs/dbraw/zinc/61/03/32/573610332.db2.gz LGRAAUMFWZFEMJ-UHFFFAOYSA-N 0 0 185.223 0.908 10 0 ACAERN Cc1nnc([C@@H]2CNCCO2)s1 257837021 573610389 /nfs/dbraw/zinc/61/03/89/573610389.db2.gz LEVKNYHQCXIEJK-LURJTMIESA-N 0 0 185.252 0.507 10 0 ACAERN O=c1[nH]ccnc1OC1CCOCC1 236416809 573610399 /nfs/dbraw/zinc/61/03/99/573610399.db2.gz UMXZPMYELARMTM-UHFFFAOYSA-N 0 0 196.206 0.328 10 0 ACAERN C[C@H]1CC(=O)Nc2[nH]nc(N)c21 75547178 573610417 /nfs/dbraw/zinc/61/04/17/573610417.db2.gz IVPOGCKRUQZBDX-VKHMYHEASA-N 0 0 166.184 0.438 10 0 ACAERN CC1(C)SCCO[C@@H]1O 142782401 573610420 /nfs/dbraw/zinc/61/04/20/573610420.db2.gz QIUPDKYHRUHQPT-YFKPBYRVSA-N 0 0 148.227 0.847 10 0 ACAERN COc1ccc2nncn2c1 258069790 573610426 /nfs/dbraw/zinc/61/04/26/573610426.db2.gz VBLQVBBBSGTUCA-UHFFFAOYSA-N 0 0 149.153 0.738 10 0 ACAERN CCn1ccnc1NCC(=O)OC 50608313 573611810 /nfs/dbraw/zinc/61/18/10/573611810.db2.gz LHDQEIKSYAEDHA-UHFFFAOYSA-N 0 0 183.211 0.488 10 0 ACAERN CC1(C)C[NH2+][C@@H](C(=O)[O-])CSC1 258068512 573611814 /nfs/dbraw/zinc/61/18/14/573611814.db2.gz UBQUBYIKBYMPMZ-ZCFIWIBFSA-N 0 0 189.280 0.802 10 0 ACAERN Nc1cc(=O)[nH]c([C@H]2CCCOC2)n1 83720327 573611098 /nfs/dbraw/zinc/61/10/98/573611098.db2.gz QVMGNKDFRYYCEI-LURJTMIESA-N 0 0 195.222 0.246 10 0 ACAERN Nc1ncc(Cn2cccn2)s1 86766422 573611108 /nfs/dbraw/zinc/61/11/08/573611108.db2.gz FHEPINVEGCJJTO-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN NC(=O)c1c(F)ccc(N)c1F 86764032 573611131 /nfs/dbraw/zinc/61/11/31/573611131.db2.gz ULNAYLBCFQFDFB-UHFFFAOYSA-N 0 0 172.134 0.646 10 0 ACAERN CCN(CC)C(=O)N[C@H]1C[C@H]1CO 308410133 573611135 /nfs/dbraw/zinc/61/11/35/573611135.db2.gz LEEMKLPFIOWPJK-YUMQZZPRSA-N 0 0 186.255 0.419 10 0 ACAERN CC1(C)C[C@H](O)CN1C(=O)NC1CC1 259128887 573611145 /nfs/dbraw/zinc/61/11/45/573611145.db2.gz LROWIJGWTCZCHV-QMMMGPOBSA-N 0 0 198.266 0.704 10 0 ACAERN CC(C)[C@H]1C(=O)N(C)C(=O)[C@H]1C 147041394 573611159 /nfs/dbraw/zinc/61/11/59/573611159.db2.gz XRLOTRIINYLNQP-NKWVEPMBSA-N 0 0 169.224 0.893 10 0 ACAERN OCc1cc(C[C@H]2CCCOC2)n[nH]1 258411123 573611161 /nfs/dbraw/zinc/61/11/61/573611161.db2.gz DBXVZAKERSGQEL-MRVPVSSYSA-N 0 0 196.250 0.871 10 0 ACAERN Nc1ncc(CN2CCOC2=O)s1 86766458 573611212 /nfs/dbraw/zinc/61/12/12/573611212.db2.gz YXZVODNDRDUXFC-UHFFFAOYSA-N 0 0 199.235 0.678 10 0 ACAERN C[NH2+][C@H](C)[C@@H]1C[C@@H]1C(=O)[O-] 259528003 573611234 /nfs/dbraw/zinc/61/12/34/573611234.db2.gz UMWTTWOABOOKLV-SRQIZXRXSA-N 0 0 143.186 0.315 10 0 ACAERN CNc1cnnc(-c2ccc[nH]2)n1 259129499 573611237 /nfs/dbraw/zinc/61/12/37/573611237.db2.gz JCWGSMGETDIOAW-UHFFFAOYSA-N 0 0 175.195 0.908 10 0 ACAERN CCOC(=O)[C@H](C)Nc1nccn1C 50606402 573611239 /nfs/dbraw/zinc/61/12/39/573611239.db2.gz YZJINCNGBTWRQC-ZETCQYMHSA-N 0 0 197.238 0.784 10 0 ACAERN COCc1c[nH]c(=NN)s1 86775825 573611251 /nfs/dbraw/zinc/61/12/51/573611251.db2.gz BQRLAGPUMFTSBD-UHFFFAOYSA-N 0 0 159.214 0.575 10 0 ACAERN C[C@H]1OCC[C@H]1C1(O)CC1 86761431 573611313 /nfs/dbraw/zinc/61/13/13/573611313.db2.gz NWJXKVMFMCCXHW-RNFRBKRXSA-N 0 0 142.198 0.936 10 0 ACAERN O=C1CCOC[C@H]1Cc1ncccn1 236414329 573611332 /nfs/dbraw/zinc/61/13/32/573611332.db2.gz MLBWBHRTCFUXHD-MRVPVSSYSA-N 0 0 192.218 0.625 10 0 ACAERN CN1CCC[C@@H]([NH2+]C/C=C/C(=O)[O-])C1 258069118 573611346 /nfs/dbraw/zinc/61/13/46/573611346.db2.gz LIUVZCFLRXFVJO-OSOUNJMWSA-N 0 0 198.266 0.311 10 0 ACAERN NN=c1[nH]cc(Cn2cncn2)s1 86768238 573611363 /nfs/dbraw/zinc/61/13/63/573611363.db2.gz OQJXRJMVAARQEY-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN C[C@H]1CN(C=O)[C@@H](C)CS1 147781724 573611372 /nfs/dbraw/zinc/61/13/72/573611372.db2.gz FHNSRKPKKIQKSW-BQBZGAKWSA-N 0 0 159.254 0.969 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])c1c(O)cccc1O 258067430 573611373 /nfs/dbraw/zinc/61/13/73/573611373.db2.gz LYEIOPBCUXDKGO-RXMQYKEDSA-N 0 0 197.190 0.225 10 0 ACAERN COCCCC(=N)NC(=O)C1CC1 308407297 573611387 /nfs/dbraw/zinc/61/13/87/573611387.db2.gz KCJHQBNPRBCGRK-UHFFFAOYSA-N 0 0 184.239 0.916 10 0 ACAERN CCSC(=N)NC(=O)N(C)C 142773533 573611405 /nfs/dbraw/zinc/61/14/05/573611405.db2.gz YJYDCBHKIGVYSZ-UHFFFAOYSA-N 0 0 175.257 0.945 10 0 ACAERN Cc1coc(CCCO)n1 259129875 573611419 /nfs/dbraw/zinc/61/14/19/573611419.db2.gz GDOYWTFAOCSQNN-UHFFFAOYSA-N 0 0 141.170 0.908 10 0 ACAERN Cn1cc(NCc2ncccn2)cn1 86779276 573611420 /nfs/dbraw/zinc/61/14/20/573611420.db2.gz ZHPSRUBYJDAZSO-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN COC(=O)Cc1ccno1 142748533 573611436 /nfs/dbraw/zinc/61/14/36/573611436.db2.gz SBWXIJYYRCOFEX-UHFFFAOYSA-N 0 0 141.126 0.390 10 0 ACAERN [NH3+][C@H](c1cccnc1)[C@H]1C[C@@H]1C(=O)[O-] 259130189 573611452 /nfs/dbraw/zinc/61/14/52/573611452.db2.gz CKAWGMGTRFXJLR-XHNCKOQMSA-N 0 0 192.218 0.802 10 0 ACAERN CCCN1C[C@H](CCO)OC1=O 258067303 573611474 /nfs/dbraw/zinc/61/14/74/573611474.db2.gz SKAACJGBPWZJKZ-ZETCQYMHSA-N 0 0 173.212 0.600 10 0 ACAERN C[C@@H]1OCC[C@H]1c1nnc(CN)s1 86762452 573611489 /nfs/dbraw/zinc/61/14/89/573611489.db2.gz ZQVQBMADLFLIAV-NTSWFWBYSA-N 0 0 199.279 0.889 10 0 ACAERN CC/C=C/[C@@H]1O[C@H]1CO 224382257 573611832 /nfs/dbraw/zinc/61/18/32/573611832.db2.gz LVLNRTMDHIUJCV-FWDZIHJBSA-N 0 0 128.171 0.712 10 0 ACAERN O=c1[nH]ccn1CC[C@@H]1CCOC1 236415588 573611505 /nfs/dbraw/zinc/61/15/05/573611505.db2.gz NLPVDHMURNPHCJ-MRVPVSSYSA-N 0 0 182.223 0.603 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])c1c(O)cccc1O 258067432 573611508 /nfs/dbraw/zinc/61/15/08/573611508.db2.gz LYEIOPBCUXDKGO-YFKPBYRVSA-N 0 0 197.190 0.225 10 0 ACAERN Cn1cc(N[C@@H]2CCC[C@@H]2O)cn1 86779165 573611510 /nfs/dbraw/zinc/61/15/10/573611510.db2.gz HYAIJHBDDOCXTN-BDAKNGLRSA-N 0 0 181.239 0.745 10 0 ACAERN CCn1ccnc1N[C@H](C)C(=O)OC 50608450 573611550 /nfs/dbraw/zinc/61/15/50/573611550.db2.gz CCZYSURYMBDDPW-SSDOTTSWSA-N 0 0 197.238 0.876 10 0 ACAERN Cn1ccc(N[C@@H]2CCC[C@H]2O)n1 86780313 573611558 /nfs/dbraw/zinc/61/15/58/573611558.db2.gz GZCBECNIJXFWGB-HTQZYQBOSA-N 0 0 181.239 0.745 10 0 ACAERN COc1cccc2c1C[C@H](CON)O2 258069454 573611571 /nfs/dbraw/zinc/61/15/71/573611571.db2.gz GUHVJJVEWNPMAL-SSDOTTSWSA-N 0 0 195.218 0.889 10 0 ACAERN CC[C@H]([NH2+]C)[C@H](C)C(=O)[O-] 259616389 573611585 /nfs/dbraw/zinc/61/15/85/573611585.db2.gz YQVQHMSHDQICTI-WDSKDSINSA-N 0 0 145.202 0.705 10 0 ACAERN C[C@H]1Nc2cccc(CO)c2NC1=O 259131013 573611625 /nfs/dbraw/zinc/61/16/25/573611625.db2.gz GSKKDGPRYZIMMS-ZCFIWIBFSA-N 0 0 192.218 0.931 10 0 ACAERN CC1=N[C@@H](C)[C@@](C)(C(N)=O)O1 224383056 573611631 /nfs/dbraw/zinc/61/16/31/573611631.db2.gz MZXBLXVKCRBFHD-FFWSUHOLSA-N 0 0 156.185 0.068 10 0 ACAERN NC(=O)COC(=O)[C@H]1CC[C@H](F)C1 308406089 573611642 /nfs/dbraw/zinc/61/16/42/573611642.db2.gz LVWAEYHMYNGYQN-WDSKDSINSA-N 0 0 189.186 0.153 10 0 ACAERN C[C@@H]1Nc2cccc(CO)c2NC1=O 259130979 573611643 /nfs/dbraw/zinc/61/16/43/573611643.db2.gz GSKKDGPRYZIMMS-LURJTMIESA-N 0 0 192.218 0.931 10 0 ACAERN CNC(=O)c1ccc(OC)c(O)c1 84889002 573611651 /nfs/dbraw/zinc/61/16/51/573611651.db2.gz ACBJGYXUACIHCM-UHFFFAOYSA-N 0 0 181.191 0.760 10 0 ACAERN O=c1[nH]ccnc1OC[C@@H]1CCCO1 236416927 573611669 /nfs/dbraw/zinc/61/16/69/573611669.db2.gz DUABQWKWDSIUIG-ZETCQYMHSA-N 0 0 196.206 0.328 10 0 ACAERN C[NH2+]Cc1ccc(C(=O)[O-])c(O)c1 142737488 573611694 /nfs/dbraw/zinc/61/16/94/573611694.db2.gz YEGVXCCICRLUEO-UHFFFAOYSA-N 0 0 181.191 0.810 10 0 ACAERN OCc1noc(-c2cccc(O)c2)n1 258068173 573611696 /nfs/dbraw/zinc/61/16/96/573611696.db2.gz QEFABXMMQKEMOV-UHFFFAOYSA-N 0 0 192.174 0.935 10 0 ACAERN C[C@](O)(C[NH2+][C@H]1CC=CCC1)C(=O)[O-] 130609194 573611711 /nfs/dbraw/zinc/61/17/11/573611711.db2.gz BUGHBQOKTSPQGR-WPRPVWTQSA-N 0 0 199.250 0.520 10 0 ACAERN Cc1cc(N)c(N2CCOCC2)n1C 75558916 573611717 /nfs/dbraw/zinc/61/17/17/573611717.db2.gz JHPSBCWOXOCEIX-UHFFFAOYSA-N 0 0 195.266 0.752 10 0 ACAERN CC1(C)C[NH2+][C@H](C(=O)[O-])CSC1 258068506 573611721 /nfs/dbraw/zinc/61/17/21/573611721.db2.gz UBQUBYIKBYMPMZ-LURJTMIESA-N 0 0 189.280 0.802 10 0 ACAERN NN[C@H](N)c1ccc2c(c1)CCC2 259125402 573611739 /nfs/dbraw/zinc/61/17/39/573611739.db2.gz APSCZBASAHDNTH-JTQLQIEISA-N 0 0 177.251 0.596 10 0 ACAERN C[C@@](O)(C[NH2+][C@@H]1CC=CCC1)C(=O)[O-] 130609427 573611740 /nfs/dbraw/zinc/61/17/40/573611740.db2.gz BUGHBQOKTSPQGR-PSASIEDQSA-N 0 0 199.250 0.520 10 0 ACAERN CCC(=O)NCC(=O)NC1CCC1 393542379 573611743 /nfs/dbraw/zinc/61/17/43/573611743.db2.gz MPKSJMPRIUQQOL-UHFFFAOYSA-N 0 0 184.239 0.181 10 0 ACAERN CNCc1nnc([C@@H]2CCO[C@@H]2C)o1 86761289 573611754 /nfs/dbraw/zinc/61/17/54/573611754.db2.gz NOWUGGYAXJSJAH-RNFRBKRXSA-N 0 0 197.238 0.681 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@@H](C)O)N1C 257834101 573622931 /nfs/dbraw/zinc/62/29/31/573622931.db2.gz KMGVZQXFQQFFIY-SFYZADRCSA-N 0 0 186.255 0.225 10 0 ACAERN O=Cc1c[nH]c(=O)c(F)c1 142871652 573622970 /nfs/dbraw/zinc/62/29/70/573622970.db2.gz QXRRKGZUUFAEMS-UHFFFAOYSA-N 0 0 141.101 0.739 10 0 ACAERN OC[C@@H]1CCN[C@H](C(F)(F)F)C1 107460206 573622980 /nfs/dbraw/zinc/62/29/80/573622980.db2.gz ZLSQDBUXEKNBBX-RITPCOANSA-N 0 0 183.173 0.909 10 0 ACAERN Cc1nc(C(=O)[C@@H](C)N)oc1C 82402116 573622993 /nfs/dbraw/zinc/62/29/93/573622993.db2.gz DSZBOPJRCRARHW-SCSAIBSYSA-N 0 0 168.196 0.821 10 0 ACAERN COC[C@@H](C)[C@H](C)n1cnnc1CO 308644622 573623010 /nfs/dbraw/zinc/62/30/10/573623010.db2.gz GIQBDVCQWZNYIY-SFYZADRCSA-N 0 0 199.254 0.614 10 0 ACAERN [NH3+][C@H]1COc2cc(C(=O)[O-])ccc2C1 257834174 573622286 /nfs/dbraw/zinc/62/22/86/573622286.db2.gz KISSDLZHJYPDSK-MRVPVSSYSA-N 0 0 193.202 0.647 10 0 ACAERN COCCc1cc2nccc(N)n2n1 259531577 573622292 /nfs/dbraw/zinc/62/22/92/573622292.db2.gz UKAOMJOXOBNNNY-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN C[C@@H]1C[C@H](CO)[C@@H](C)C1=O 238452434 573622304 /nfs/dbraw/zinc/62/23/04/573622304.db2.gz WXTPUECKWGWAKQ-FSDSQADBSA-N 0 0 142.198 0.840 10 0 ACAERN C[C@@]12COC[C@H]1C(=O)C2 238452123 573622316 /nfs/dbraw/zinc/62/23/16/573622316.db2.gz UELBBGYAKYMJGY-CAHLUQPWSA-N 0 0 126.155 0.612 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2CCOC[C@@H]21 107461051 573622317 /nfs/dbraw/zinc/62/23/17/573622317.db2.gz GOGNMVWCGSVBPG-PRJMDXOYSA-N 0 0 185.223 0.086 10 0 ACAERN CCO[C@@H](C)CNC(=O)[C@@H]1CCO1 308410169 573622334 /nfs/dbraw/zinc/62/23/34/573622334.db2.gz LFXZVPDQBTXKIF-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN COC[C@H](C)[C@H](C)n1cnnc1CO 308644623 573622342 /nfs/dbraw/zinc/62/23/42/573622342.db2.gz GIQBDVCQWZNYIY-YUMQZZPRSA-N 0 0 199.254 0.614 10 0 ACAERN CCOC[C@H](O)CNc1ccccn1 308658985 573622367 /nfs/dbraw/zinc/62/23/67/573622367.db2.gz OVLXGCKXFXTGHE-SECBINFHSA-N 0 0 196.250 0.891 10 0 ACAERN [NH3+]CC[C@H](C(=O)[O-])C(F)(F)F 107457666 573622375 /nfs/dbraw/zinc/62/23/75/573622375.db2.gz NRRDCIRNJFWOME-GSVOUGTGSA-N 0 0 171.118 0.598 10 0 ACAERN C[C@@]12COC[C@@H]1C(=O)C2 238452009 573622395 /nfs/dbraw/zinc/62/23/95/573622395.db2.gz UELBBGYAKYMJGY-IYSWYEEDSA-N 0 0 126.155 0.612 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2CCOC[C@H]21 107461056 573622469 /nfs/dbraw/zinc/62/24/69/573622469.db2.gz GOGNMVWCGSVBPG-CSMHCCOUSA-N 0 0 185.223 0.086 10 0 ACAERN Oc1ccc2c(c1)C[C@@H](O)[C@H](O)C2 75569837 573622499 /nfs/dbraw/zinc/62/24/99/573622499.db2.gz OBQVSLWEWFREPQ-NXEZZACHSA-N 0 0 180.203 0.213 10 0 ACAERN O[C@H]1CCOC2(CSC2)C1 82405245 573622518 /nfs/dbraw/zinc/62/25/18/573622518.db2.gz JVUCOTOXCXEPRX-LURJTMIESA-N 0 0 160.238 0.643 10 0 ACAERN CC(=O)Nc1ccnc(CO)c1 142828552 573622519 /nfs/dbraw/zinc/62/25/19/573622519.db2.gz PNJPVEWKTYHGDC-UHFFFAOYSA-N 0 0 166.180 0.532 10 0 ACAERN CC[C@@H]1[C@@H](C)C[NH2+]C[C@@H]1C(=O)[O-] 107457808 573622530 /nfs/dbraw/zinc/62/25/30/573622530.db2.gz ZYXGKBXZTXNAHY-RNJXMRFFSA-N 0 0 171.240 0.953 10 0 ACAERN C[C@H]1CC(=O)CCN1C(N)=O 238451421 573622583 /nfs/dbraw/zinc/62/25/83/573622583.db2.gz ZIFGFJOELDCBQU-YFKPBYRVSA-N 0 0 156.185 0.119 10 0 ACAERN COC[C@H](NN)c1cnccc1OC 308658344 573622623 /nfs/dbraw/zinc/62/26/23/573622623.db2.gz OOOYTTNCJJIUPQ-QMMMGPOBSA-N 0 0 197.238 0.241 10 0 ACAERN OCN1C(=S)O[C@@H]2CCCC[C@@H]21 142854617 573622627 /nfs/dbraw/zinc/62/26/27/573622627.db2.gz CDSJSZJYKNCNFU-NKWVEPMBSA-N 0 0 187.264 0.865 10 0 ACAERN CCCN1C=C(C(N)=O)C=CC1 147905963 573622636 /nfs/dbraw/zinc/62/26/36/573622636.db2.gz HKDPMMIEYPNEOE-UHFFFAOYSA-N 0 0 166.224 0.637 10 0 ACAERN O=CC(=O)Oc1cccnc1 142807154 573622670 /nfs/dbraw/zinc/62/26/70/573622670.db2.gz FQKHOKRYGNIQDE-UHFFFAOYSA-N 0 0 151.121 0.186 10 0 ACAERN COC(=O)CC[C@H]1SCC[C@H]1O 259532308 573622688 /nfs/dbraw/zinc/62/26/88/573622688.db2.gz FKLXOGZYUNCMIX-RNFRBKRXSA-N 0 0 190.264 0.806 10 0 ACAERN Cc1cccc2c(=O)n(CO)oc12 238451878 573622697 /nfs/dbraw/zinc/62/26/97/573622697.db2.gz STCPRPKNWGBKMK-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN C[C@H]1NC(CO)=NN1c1ccccc1 142798875 573622740 /nfs/dbraw/zinc/62/27/40/573622740.db2.gz SZSSACKNWRPFBT-QMMMGPOBSA-N 0 0 191.234 0.748 10 0 ACAERN C[C@@]([NH3+])(Cc1cc[nH]c1)C(=O)[O-] 238452912 573622746 /nfs/dbraw/zinc/62/27/46/573622746.db2.gz XZIVKLMEWAWFNG-MRVPVSSYSA-N 0 0 168.196 0.359 10 0 ACAERN OCCc1c(O)ccc2c1COC2 258070499 573622760 /nfs/dbraw/zinc/62/27/60/573622760.db2.gz UMMXKNNPGGPJSW-UHFFFAOYSA-N 0 0 180.203 0.957 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cccnc1CO 308408362 573622764 /nfs/dbraw/zinc/62/27/64/573622764.db2.gz WQYJOZWLGZXGIQ-ZETCQYMHSA-N 0 0 196.206 0.048 10 0 ACAERN CC[C@]1(C)C[C@@H]1C(=O)NC[C@@H](C)O 308408679 573622774 /nfs/dbraw/zinc/62/27/74/573622774.db2.gz KTFBZOKDBQBGHC-NQMVMOMDSA-N 0 0 185.267 0.920 10 0 ACAERN CCc1cnn(-c2cnc(N)cn2)c1 402075554 573622777 /nfs/dbraw/zinc/62/27/77/573622777.db2.gz UKEWFRKWZIJQCL-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Cc1cc(=O)nc2n1CCCN2 238451788 573622828 /nfs/dbraw/zinc/62/28/28/573622828.db2.gz CMUDXPAHYXHKLI-UHFFFAOYSA-N 0 0 165.196 0.367 10 0 ACAERN C[C@@H]1CNC(=O)C2(CCCC2)C1=O 238451653 573622835 /nfs/dbraw/zinc/62/28/35/573622835.db2.gz XCZSHIBMAPNWDO-SSDOTTSWSA-N 0 0 181.235 0.882 10 0 ACAERN C[C@@]12COC(=O)[C@@H]1CCC2=O 238451786 573622853 /nfs/dbraw/zinc/62/28/53/573622853.db2.gz QGUDEBYWEGLCAU-YLWLKBPMSA-N 0 0 154.165 0.529 10 0 ACAERN CCC12COC(CO)(OC1)OC2 148001424 573622872 /nfs/dbraw/zinc/62/28/72/573622872.db2.gz DNEOMNDSVDVAKL-UHFFFAOYSA-N 0 0 174.196 0.106 10 0 ACAERN C[C@@H]1CNC(=O)C2(CCOCC2)C1 238451681 573622891 /nfs/dbraw/zinc/62/28/91/573622891.db2.gz UPARFSNXGRBPQH-QMMMGPOBSA-N 0 0 183.251 0.939 10 0 ACAERN CC(C)CC1([C@H]([NH3+])C(=O)[O-])COC1 258823662 573622911 /nfs/dbraw/zinc/62/29/11/573622911.db2.gz YXDGSASWROMWMB-SSDOTTSWSA-N 0 0 187.239 0.461 10 0 ACAERN Cc1cc(=O)n(C)c2nc(N)ccc12 75579128 573628852 /nfs/dbraw/zinc/62/88/52/573628852.db2.gz NENLMUGRIACWMS-UHFFFAOYSA-N 0 0 189.218 0.824 10 0 ACAERN CCOC(=O)C(C)C1=C2C=C[C@@H]2N1 224434445 573628857 /nfs/dbraw/zinc/62/88/57/573628857.db2.gz XOTKKRSWNBKIIU-YCZQLVKWSA-N 0 0 179.219 0.981 10 0 ACAERN C[C@@H](O)C(=O)NCCc1cc[nH]c1 258825098 573628885 /nfs/dbraw/zinc/62/88/85/573628885.db2.gz NXMBAIXRRSDHLX-SSDOTTSWSA-N 0 0 182.223 0.054 10 0 ACAERN C[C@H](O)c1ccccc1C(=O)CN 259534356 573628893 /nfs/dbraw/zinc/62/88/93/573628893.db2.gz ULIQYURGXRMKQY-ZETCQYMHSA-N 0 0 179.219 0.881 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]2COC(=O)[C@H]12 238454444 573628896 /nfs/dbraw/zinc/62/88/96/573628896.db2.gz YJKOOROTCPVDKH-GKROBHDKSA-N 0 0 168.192 0.775 10 0 ACAERN C[C@@H]1Cn2ccnc2N(C)N1 82407590 573629586 /nfs/dbraw/zinc/62/95/86/573629586.db2.gz HUUJLAMCYCWMKP-ZCFIWIBFSA-N 0 0 152.201 0.226 10 0 ACAERN COCC(C)(C)CN1C(=O)C=CC1=O 308650103 573629595 /nfs/dbraw/zinc/62/95/95/573629595.db2.gz JQBYGTRDNKTUAJ-UHFFFAOYSA-N 0 0 197.234 0.584 10 0 ACAERN COCn1ccccc1=O 96547363 573628899 /nfs/dbraw/zinc/62/88/99/573628899.db2.gz NKIIRUXVLGCTOA-UHFFFAOYSA-N 0 0 139.154 0.452 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H](c2cn[nH]c2)[NH2+]C1 107463598 573628903 /nfs/dbraw/zinc/62/89/03/573628903.db2.gz UXWGMIDOHMXQJI-XPUUQOCRSA-N 0 0 195.222 0.535 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CCOCC[C@@H]21 107465472 573628915 /nfs/dbraw/zinc/62/89/15/573628915.db2.gz CUTWYYWBELMWHT-IWSPIJDZSA-N 0 0 199.250 0.476 10 0 ACAERN C[C@@]12C[C@@H]1C[C@@H](CCO)C2=O 238454345 573628929 /nfs/dbraw/zinc/62/89/29/573628929.db2.gz JYDQKZWQZWLICB-BKPPORCPSA-N 0 0 154.209 0.984 10 0 ACAERN COc1ccccc1CNCNN 259132141 573628942 /nfs/dbraw/zinc/62/89/42/573628942.db2.gz QPFZDOLNFDVRTN-UHFFFAOYSA-N 0 0 181.239 0.206 10 0 ACAERN C[C@@]([NH3+])(Cc1ccc(F)cn1)C(=O)[O-] 238453966 573628964 /nfs/dbraw/zinc/62/89/64/573628964.db2.gz NVDGGHZNDSLFSY-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN Cc1cc(CNCc2nc[nH]n2)on1 308660234 573628984 /nfs/dbraw/zinc/62/89/84/573628984.db2.gz PLKHSKAVOKZPCS-UHFFFAOYSA-N 0 0 193.210 0.391 10 0 ACAERN COC(=O)C[C@@H]1CS[C@@H](C)[C@H]1O 259535162 573628986 /nfs/dbraw/zinc/62/89/86/573628986.db2.gz FRRXBMGFMQEURB-SHYZEUOFSA-N 0 0 190.264 0.662 10 0 ACAERN CC1=NNC(=O)[C@]1(N)c1ccccc1 75579148 573629037 /nfs/dbraw/zinc/62/90/37/573629037.db2.gz YUZKIQDNDPYHHF-SNVBAGLBSA-N 0 0 189.218 0.346 10 0 ACAERN C[C@H](O)N1C[C@H](F)[C@@H](F)C1 238453479 573629071 /nfs/dbraw/zinc/62/90/71/573629071.db2.gz DMLZWOWSUJJYJL-ZLUOBGJFSA-N 0 0 151.156 0.317 10 0 ACAERN C[C@H](O)SCCCO 238454430 573629087 /nfs/dbraw/zinc/62/90/87/573629087.db2.gz VFGZHPXUJQPHSB-RXMQYKEDSA-N 0 0 136.216 0.440 10 0 ACAERN COC(=O)[C@@H](C)Oc1cnccn1 259533434 573629088 /nfs/dbraw/zinc/62/90/88/573629088.db2.gz LVMFFGSNFPSDFH-ZCFIWIBFSA-N 0 0 182.179 0.417 10 0 ACAERN COc1ccncc1[C@H](O)CCCO 308650387 573629117 /nfs/dbraw/zinc/62/91/17/573629117.db2.gz JUUUFWHJIOHXMH-SECBINFHSA-N 0 0 197.234 0.896 10 0 ACAERN CC1=CCC(C)=C(C(N)=O)C(=N)O1 238453013 573629148 /nfs/dbraw/zinc/62/91/48/573629148.db2.gz JDTAMZVLUUTWJU-UHFFFAOYSA-N 0 0 180.207 0.522 10 0 ACAERN C[C@@]12CC(=O)C[C@@](C)(O1)[C@H](O)C2 238453952 573629172 /nfs/dbraw/zinc/62/91/72/573629172.db2.gz ACBJNAZCXVNDLL-HRDYMLBCSA-N 0 0 170.208 0.648 10 0 ACAERN Cc1cc(N)c(NCCO)c(N)c1 75575730 573629180 /nfs/dbraw/zinc/62/91/80/573629180.db2.gz VQRQZBJVBLTBCS-UHFFFAOYSA-N 0 0 181.239 0.564 10 0 ACAERN C[C@H]1CC(=O)NCCC[C@@H](C)C(=O)O1 238454056 573629193 /nfs/dbraw/zinc/62/91/93/573629193.db2.gz HMZXMONHNBQIPG-SFYZADRCSA-N 0 0 199.250 0.854 10 0 ACAERN Cc1n[nH]cc1[C@H]1CC[C@H](CO)C[NH2+]1 107463696 573629233 /nfs/dbraw/zinc/62/92/33/573629233.db2.gz YASATYRVDRGFAO-WCBMZHEXSA-N 0 0 195.266 0.751 10 0 ACAERN CC(C)C(=O)N1CCCN1 306663353 573629275 /nfs/dbraw/zinc/62/92/75/573629275.db2.gz VIPMYPISKPSOFY-UHFFFAOYSA-N 0 0 142.202 0.379 10 0 ACAERN CCNC(=O)[C@H](CO)C(C)C 258825548 573629292 /nfs/dbraw/zinc/62/92/92/573629292.db2.gz VIIXEEDTPHFKGA-SSDOTTSWSA-N 0 0 159.229 0.387 10 0 ACAERN CCCCNC(=O)N[C@@H](C)[C@@H](C)O 393543884 573629294 /nfs/dbraw/zinc/62/92/94/573629294.db2.gz ADGIIDFIIBXEAP-JGVFFNPUSA-N 0 0 188.271 0.855 10 0 ACAERN COC(=O)C[C@@H]1CS[C@H](C)[C@@H]1O 259535160 573629297 /nfs/dbraw/zinc/62/92/97/573629297.db2.gz FRRXBMGFMQEURB-JKMUOGBPSA-N 0 0 190.264 0.662 10 0 ACAERN COC(=O)c1cc2c(o1)CNC[C@@H]2O 259533527 573629306 /nfs/dbraw/zinc/62/93/06/573629306.db2.gz FNGBBCMSATYXRB-LURJTMIESA-N 0 0 197.190 0.203 10 0 ACAERN C[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H](C(=O)[O-])[C@@H]2C1 107465094 573629319 /nfs/dbraw/zinc/62/93/19/573629319.db2.gz VFUFMRZDGWZAQH-VGMNWLOBSA-N 0 0 198.266 0.001 10 0 ACAERN [NH3+][C@@H]1CC[C@H](F)C[C@@H]1C(=O)[O-] 257834255 573629344 /nfs/dbraw/zinc/62/93/44/573629344.db2.gz KKMOVTHXMZVWPN-HCWXCVPCSA-N 0 0 161.176 0.537 10 0 ACAERN CCCCNC(=O)N[C@H](C)[C@@H](C)O 393543881 573629366 /nfs/dbraw/zinc/62/93/66/573629366.db2.gz ADGIIDFIIBXEAP-HTQZYQBOSA-N 0 0 188.271 0.855 10 0 ACAERN Cc1n[nH]cc1[C@H]1C[C@H](CO)CC[NH2+]1 107463713 573629369 /nfs/dbraw/zinc/62/93/69/573629369.db2.gz MBRXOYJGWNTHMP-PSASIEDQSA-N 0 0 195.266 0.751 10 0 ACAERN CCCNC(=O)c1nscc1N 75576943 573629418 /nfs/dbraw/zinc/62/94/18/573629418.db2.gz XYTBUEAXTLWPDE-UHFFFAOYSA-N 0 0 185.252 0.865 10 0 ACAERN Cc1nc2cc(CNN)ccc2n1C 259532778 573629428 /nfs/dbraw/zinc/62/94/28/573629428.db2.gz WMSQVNDQGJUXPK-UHFFFAOYSA-N 0 0 190.250 0.845 10 0 ACAERN O=C([O-])c1ccc(C[NH+]2CCC2)cn1 257834262 573629436 /nfs/dbraw/zinc/62/94/36/573629436.db2.gz KKNAYJOJJFZNOD-UHFFFAOYSA-N 0 0 192.218 0.986 10 0 ACAERN Cc1nnc([C@@H]2CC[C@H](CO)C[NH2+]2)[nH]1 107463911 573629463 /nfs/dbraw/zinc/62/94/63/573629463.db2.gz MLLCDPXPJGUARN-YUMQZZPRSA-N 0 0 196.254 0.146 10 0 ACAERN COC(=O)C[C@@H]1CS[C@H](C)[C@H]1O 259535157 573629492 /nfs/dbraw/zinc/62/94/92/573629492.db2.gz FRRXBMGFMQEURB-ATRFCDNQSA-N 0 0 190.264 0.662 10 0 ACAERN CO[C@H]1CCC[C@H]1NCc1ncon1 308649824 573629506 /nfs/dbraw/zinc/62/95/06/573629506.db2.gz JLJVOMVMKHSITG-SFYZADRCSA-N 0 0 197.238 0.727 10 0 ACAERN CCN(CC)C(=O)N[C@@H]1C[C@@H]1CO 308409564 573629514 /nfs/dbraw/zinc/62/95/14/573629514.db2.gz LEEMKLPFIOWPJK-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN CN[C@H](NN)c1sccc1C 259133351 573629534 /nfs/dbraw/zinc/62/95/34/573629534.db2.gz HBAMAGNYTBKHOW-SSDOTTSWSA-N 0 0 171.269 0.738 10 0 ACAERN COc1ccc(C(=O)CCO)c(N)c1 257835019 573632142 /nfs/dbraw/zinc/63/21/42/573632142.db2.gz KMEXVWHFBFOJNJ-UHFFFAOYSA-N 0 0 195.218 0.843 10 0 ACAERN O[C@@H]1COC[C@H]1Cc1nccs1 687970898 573632143 /nfs/dbraw/zinc/63/21/43/573632143.db2.gz WARJDYDRWHFABC-RNFRBKRXSA-N 0 0 185.248 0.693 10 0 ACAERN NC(=O)/C=C/c1cnc2sccn12 96566542 573632150 /nfs/dbraw/zinc/63/21/50/573632150.db2.gz HZCIGPHUAGAPMF-OWOJBTEDSA-N 0 0 193.231 0.894 10 0 ACAERN C[C@H](O)n1cccc1C=O 238454735 573632156 /nfs/dbraw/zinc/63/21/56/573632156.db2.gz NAYRGWCISGYEBZ-LURJTMIESA-N 0 0 139.154 0.811 10 0 ACAERN C[C@]1(CO)CCCc2nc[nH]c21 238454905 573632167 /nfs/dbraw/zinc/63/21/67/573632167.db2.gz XOFVKMQVJSYFDC-SECBINFHSA-N 0 0 166.224 0.996 10 0 ACAERN O[C@@]1(Cc2nccs2)CCOC1 86826600 573632177 /nfs/dbraw/zinc/63/21/77/573632177.db2.gz FLSSCKIYBUNHDB-MRVPVSSYSA-N 0 0 185.248 0.837 10 0 ACAERN C[C@]1(C(=O)[O-])CCC[C@@H]1C[NH3+] 238460071 573632214 /nfs/dbraw/zinc/63/22/14/573632214.db2.gz DRFPSGBNXSFCNZ-SVRRBLITSA-N 0 0 157.213 0.836 10 0 ACAERN C[N@@H+]1CC[C@@H](CC(F)F)[C@H](O)C1 259535737 573632217 /nfs/dbraw/zinc/63/22/17/573632217.db2.gz BLJIKYVZJXAMOP-NKWVEPMBSA-N 0 0 179.210 0.954 10 0 ACAERN NN=c1ccn2nccc2[nH]1 96570067 573632232 /nfs/dbraw/zinc/63/22/32/573632232.db2.gz XFAZJNYBPTVVQH-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN C[C@@H](O)CN1N[C@@](C)(C2CC2)CC1=O 257834461 573632252 /nfs/dbraw/zinc/63/22/52/573632252.db2.gz IIKGHKGCCUEICG-GMSGAONNSA-N 0 0 198.266 0.273 10 0 ACAERN CO[C@H]1OCCC[C@@H]1O 107505094 573632257 /nfs/dbraw/zinc/63/22/57/573632257.db2.gz YLRJHOZUCLPMAY-WDSKDSINSA-N 0 0 132.159 0.130 10 0 ACAERN COC(=O)[C@@]1(N)CC[C@H](C)CC1=O 211971454 573632391 /nfs/dbraw/zinc/63/23/91/573632391.db2.gz BTTBIIOGWXOEMC-IMTBSYHQSA-N 0 0 185.223 0.246 10 0 ACAERN COC(=O)[C@@H](C(=O)N(C)C)C(C)C 258825923 573632412 /nfs/dbraw/zinc/63/24/12/573632412.db2.gz VMIAXWRVMHVQKC-SSDOTTSWSA-N 0 0 187.239 0.520 10 0 ACAERN Cc1cnnn1CC(=O)NCC(C)C 96567293 573632483 /nfs/dbraw/zinc/63/24/83/573632483.db2.gz PTODGHZJYAYOGE-UHFFFAOYSA-N 0 0 196.254 0.359 10 0 ACAERN CC[C@H]1COC[C@H]1[N@H+](C)CC(=O)[O-] 687970035 573632507 /nfs/dbraw/zinc/63/25/07/573632507.db2.gz ANYNHDLTYCZVEP-JGVFFNPUSA-N 0 0 187.239 0.428 10 0 ACAERN COC(=O)[C@@]1(N)CC[C@@H](C)CC1=O 211971382 573632514 /nfs/dbraw/zinc/63/25/14/573632514.db2.gz BTTBIIOGWXOEMC-HZGVNTEJSA-N 0 0 185.223 0.246 10 0 ACAERN C[NH+]1CCC(CO)(CC(=O)[O-])CC1 257834920 573632524 /nfs/dbraw/zinc/63/25/24/573632524.db2.gz KTQMRJKLIFPWFX-UHFFFAOYSA-N 0 0 187.239 0.165 10 0 ACAERN Nc1nnc2cccc(F)c2n1 211971383 573632526 /nfs/dbraw/zinc/63/25/26/573632526.db2.gz LXWDMFACLSODGE-UHFFFAOYSA-N 0 0 164.143 0.746 10 0 ACAERN CC[C@H](NC(N)=O)C(=O)OC(C)C 393544853 573632527 /nfs/dbraw/zinc/63/25/27/573632527.db2.gz GNIFJOLIZRCHLU-LURJTMIESA-N 0 0 188.227 0.385 10 0 ACAERN CCN[C@H](C)c1nnc(COC)o1 50618890 573632533 /nfs/dbraw/zinc/63/25/33/573632533.db2.gz YRCGSZKTQPTMQE-ZCFIWIBFSA-N 0 0 185.227 0.887 10 0 ACAERN Cc1cnnn1CC(=O)N1CCCC1 96573642 573632549 /nfs/dbraw/zinc/63/25/49/573632549.db2.gz DOHLCADTRUCXCS-UHFFFAOYSA-N 0 0 194.238 0.209 10 0 ACAERN C[C@H]1C(=O)C(C)(C)O[C@H]1N(C)C 238459437 573632594 /nfs/dbraw/zinc/63/25/94/573632594.db2.gz QIGWDWQCQKONQQ-POYBYMJQSA-N 0 0 171.240 0.888 10 0 ACAERN COCCc1nc(C[C@@H](C)O)co1 258073690 573632623 /nfs/dbraw/zinc/63/26/23/573632623.db2.gz QKXXZLPKPYOZEO-SSDOTTSWSA-N 0 0 185.223 0.787 10 0 ACAERN Nc1cc(O)c2c(c1)NC(=O)C2 258074757 573632632 /nfs/dbraw/zinc/63/26/32/573632632.db2.gz UZAZLTWEGSWWLQ-UHFFFAOYSA-N 0 0 164.164 0.469 10 0 ACAERN CC(=O)N1C[C@H](C)[C@H](O)C[C@@H]1C 238459745 573632636 /nfs/dbraw/zinc/63/26/36/573632636.db2.gz XITNQHOYXLBJPF-ACLDMZEESA-N 0 0 171.240 0.624 10 0 ACAERN [NH3+][C@H](COc1ccc(O)cc1)C(=O)[O-] 257835001 573632763 /nfs/dbraw/zinc/63/27/63/573632763.db2.gz KLWLBJMNELVKCQ-MRVPVSSYSA-N 0 0 197.190 0.183 10 0 ACAERN CN1CCC[C@@H]1c1nc(N)no1 258073820 573632775 /nfs/dbraw/zinc/63/27/75/573632775.db2.gz QMMSYFYMIZRLDP-RXMQYKEDSA-N 0 0 168.200 0.419 10 0 ACAERN CC(C)(C)N1CCO[C@@H](CO)C1=O 259143946 573632777 /nfs/dbraw/zinc/63/27/77/573632777.db2.gz BHLOMRVRBJBUST-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN CNC(=O)Nc1cc[nH]n1 96578177 573632792 /nfs/dbraw/zinc/63/27/92/573632792.db2.gz OBEIEIFYOUUVCC-UHFFFAOYSA-N 0 0 140.146 0.161 10 0 ACAERN Cc1nc(C)c2c(c1O)C(=O)NC2=O 75580492 573632837 /nfs/dbraw/zinc/63/28/37/573632837.db2.gz NEPXEMGYSRQURV-UHFFFAOYSA-N 0 0 192.174 0.288 10 0 ACAERN COc1cccc2ncc(N)c(=O)n12 259535890 573632861 /nfs/dbraw/zinc/63/28/61/573632861.db2.gz BMIHVUNUWABHAU-UHFFFAOYSA-N 0 0 191.190 0.285 10 0 ACAERN Nc1nc(Cl)nc2c1CCOCC2 257835173 573632867 /nfs/dbraw/zinc/63/28/67/573632867.db2.gz IMCWZCLZCPFVPC-UHFFFAOYSA-N 0 0 199.641 0.827 10 0 ACAERN C[C@H]1CN(C)C(=O)C(C)(C)C1=O 238460139 573632868 /nfs/dbraw/zinc/63/28/68/573632868.db2.gz YKQQQHBSNRBZFV-LURJTMIESA-N 0 0 169.224 0.690 10 0 ACAERN C[C@@H]1CCc2nnc(CCO)n2C1 258412667 573632872 /nfs/dbraw/zinc/63/28/72/573632872.db2.gz VNUXFWQSNLRURP-SSDOTTSWSA-N 0 0 181.239 0.395 10 0 ACAERN CC(C)n1nccc1[C@H]1COC[C@@H]1O 687963960 573632893 /nfs/dbraw/zinc/63/28/93/573632893.db2.gz BWCZVBODHNNVKP-SCZZXKLOSA-N 0 0 196.250 0.939 10 0 ACAERN C[C@@H]1[C@@H](O)C[C@H](O)[C@H]1C 238459182 573632895 /nfs/dbraw/zinc/63/28/95/573632895.db2.gz IBGBNLPQUKZHJN-AXMZGBSTSA-N 0 0 130.187 0.384 10 0 ACAERN O[C@H]1COC[C@H]1Cc1nccs1 687970899 573632911 /nfs/dbraw/zinc/63/29/11/573632911.db2.gz WARJDYDRWHFABC-RQJHMYQMSA-N 0 0 185.248 0.693 10 0 ACAERN O=Cc1nnc(C2CCOCC2)o1 259616791 573638022 /nfs/dbraw/zinc/63/80/22/573638022.db2.gz DWYIXJFHNJYVAK-UHFFFAOYSA-N 0 0 182.179 0.776 10 0 ACAERN CC(=O)c1cc2nnn(C)c2o1 75590449 573638057 /nfs/dbraw/zinc/63/80/57/573638057.db2.gz VGWJQDYZQCWGBH-UHFFFAOYSA-N 0 0 165.152 0.764 10 0 ACAERN CN1CCN(c2nc(N)co2)CC1 257845662 573638139 /nfs/dbraw/zinc/63/81/39/573638139.db2.gz AESPCSRFXHKXCH-UHFFFAOYSA-N 0 0 182.227 0.009 10 0 ACAERN CC(=O)[C@H]1C(=O)N(C)C[C@@H]1C 238460213 573638144 /nfs/dbraw/zinc/63/81/44/573638144.db2.gz FUZXGBUFOLMUIH-FSPLSTOPSA-N 0 0 155.197 0.300 10 0 ACAERN Cc1c(N)cnn1-c1ccncn1 86829414 573638157 /nfs/dbraw/zinc/63/81/57/573638157.db2.gz AXUWCEYDFVPTJQ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN Cc1nn([C@@H]2CCC[C@H]2O)cc1N 224479062 573638193 /nfs/dbraw/zinc/63/81/93/573638193.db2.gz ZCFZGLFRWMGVCZ-RKDXNWHRSA-N 0 0 181.239 0.860 10 0 ACAERN Nc1ccc2[nH]c(N)nc2n1 86830631 573638200 /nfs/dbraw/zinc/63/82/00/573638200.db2.gz TUVUMQMVLUKYIJ-UHFFFAOYSA-N 0 0 149.157 0.122 10 0 ACAERN C[C@]1(C(=O)[O-])C[NH2+]CC[C@@H]1F 238461151 573638282 /nfs/dbraw/zinc/63/82/82/573638282.db2.gz GMDHJLQRFGHHJO-FSPLSTOPSA-N 0 0 161.176 0.409 10 0 ACAERN CCc1nc(N)n(-c2ccncn2)n1 86829457 573638283 /nfs/dbraw/zinc/63/82/83/573638283.db2.gz YOACMIKPHGIXHQ-UHFFFAOYSA-N 0 0 190.210 0.202 10 0 ACAERN C[C@H](O)c1nc2nc(N)ccc2[nH]1 86830804 573638291 /nfs/dbraw/zinc/63/82/91/573638291.db2.gz RLZNHEFYKPEXJD-BYPYZUCNSA-N 0 0 178.195 0.593 10 0 ACAERN CC(=O)c1cc2n[nH]n(C)c-2n1 75589692 573638349 /nfs/dbraw/zinc/63/83/49/573638349.db2.gz MBGIAGVINLWAQK-UHFFFAOYSA-N 0 0 164.168 0.499 10 0 ACAERN CCS(=O)(=O)/C(C)=C/NC 224467437 573638409 /nfs/dbraw/zinc/63/84/09/573638409.db2.gz MGEPLTWANVSWFS-AATRIKPKSA-N 0 0 163.242 0.502 10 0 ACAERN Nc1ccc2[nH]c(CO)nc2n1 86830864 573638487 /nfs/dbraw/zinc/63/84/87/573638487.db2.gz KDEHBHLPPDNFQO-UHFFFAOYSA-N 0 0 164.168 0.032 10 0 ACAERN C[C@H]1CC(C)(C)N(C)C(=O)C1=O 238461209 573638497 /nfs/dbraw/zinc/63/84/97/573638497.db2.gz IACVTXRTXKFPRE-LURJTMIESA-N 0 0 169.224 0.832 10 0 ACAERN COCCOC(=O)Nc1cc(C)[nH]n1 308651305 573638526 /nfs/dbraw/zinc/63/85/26/573638526.db2.gz KQIPXSVRBNMUDP-UHFFFAOYSA-N 0 0 199.210 0.913 10 0 ACAERN COC[C@@H](C)[C@H](C)Nc1nnnn1C 308652105 573638635 /nfs/dbraw/zinc/63/86/35/573638635.db2.gz KVBNJMIKONWNHE-RQJHMYQMSA-N 0 0 199.258 0.293 10 0 ACAERN C[C@@H](c1cccc(N)c1)[C@@H]([NH3+])C(=O)[O-] 75596535 573638655 /nfs/dbraw/zinc/63/86/55/573638655.db2.gz DMFWXLMVECWFNV-IMTBSYHQSA-N 0 0 194.234 0.784 10 0 ACAERN CO[C@H]1CCC[C@H]1[NH2+]C1(C(=O)[O-])CC1 308652542 573638656 /nfs/dbraw/zinc/63/86/56/573638656.db2.gz LFQCKHHLSSRHHS-SFYZADRCSA-N 0 0 199.250 0.761 10 0 ACAERN CC[C@@H](C)NC(=O)c1nccn1C 83794726 573638683 /nfs/dbraw/zinc/63/86/83/573638683.db2.gz HNVPTJUYFVHTEK-SSDOTTSWSA-N 0 0 181.239 0.948 10 0 ACAERN Nc1ccc(SCCO)nc1N 86830256 573638709 /nfs/dbraw/zinc/63/87/09/573638709.db2.gz KSCBQLVQSHFHTP-UHFFFAOYSA-N 0 0 185.252 0.330 10 0 ACAERN CN1Cc2nn(C3CC3)c(C=O)c2C1 257845024 573638743 /nfs/dbraw/zinc/63/87/43/573638743.db2.gz NKMNUPTWGGPRIN-UHFFFAOYSA-N 0 0 191.234 0.976 10 0 ACAERN Nc1ccc(SC2COC2)nc1N 86830297 573638760 /nfs/dbraw/zinc/63/87/60/573638760.db2.gz HIDRTBFKTIRKIF-UHFFFAOYSA-N 0 0 197.263 0.737 10 0 ACAERN Cc1ccsc1C1(NN)COC1 259145043 573638817 /nfs/dbraw/zinc/63/88/17/573638817.db2.gz SBQFLEUDOQEWAL-UHFFFAOYSA-N 0 0 184.264 0.745 10 0 ACAERN CC(C)(C(=O)[O-])C1([NH3+])CC1 82409518 573638826 /nfs/dbraw/zinc/63/88/26/573638826.db2.gz NFZNQAOGXBSUQV-UHFFFAOYSA-N 0 0 143.186 0.589 10 0 ACAERN C[C@@H](c1ccc(N)cc1)[C@H]([NH3+])C(=O)[O-] 75596521 573638874 /nfs/dbraw/zinc/63/88/74/573638874.db2.gz GDONYMSSHOXKOE-RCOVLWMOSA-N 0 0 194.234 0.784 10 0 ACAERN CC(C)[C@@H](C)N(O)C(N)=O 82408956 573638908 /nfs/dbraw/zinc/63/89/08/573638908.db2.gz ODIRJSPZYAJRCW-RXMQYKEDSA-N 0 0 146.190 0.801 10 0 ACAERN Cc1cn(CC(C)(C)C)c(=O)[nH]c1=O 221727258 573638923 /nfs/dbraw/zinc/63/89/23/573638923.db2.gz XJVWMZOFRGJQFC-UHFFFAOYSA-N 0 0 196.250 0.891 10 0 ACAERN CC[C@H](C)NC(=O)c1nccn1C 83794727 573638925 /nfs/dbraw/zinc/63/89/25/573638925.db2.gz HNVPTJUYFVHTEK-ZETCQYMHSA-N 0 0 181.239 0.948 10 0 ACAERN CC(=O)c1c(N)cc(N(C)C)n1C 75588512 573638954 /nfs/dbraw/zinc/63/89/54/573638954.db2.gz WPXZGSGGJCSPBK-UHFFFAOYSA-N 0 0 181.239 0.876 10 0 ACAERN CSc1nc(N)cn1C 257845592 573638976 /nfs/dbraw/zinc/63/89/76/573638976.db2.gz AACROIFXNFQKDV-UHFFFAOYSA-N 0 0 143.215 0.724 10 0 ACAERN CN(CC[C@@H](O)CO)c1ccccc1 308651599 573638982 /nfs/dbraw/zinc/63/89/82/573638982.db2.gz KNKAKMUEYDYRLH-LLVKDONJSA-N 0 0 195.262 0.866 10 0 ACAERN C[C@]1(O)N=C(c2ccccc2)C[C@@H]1O 238462003 573639012 /nfs/dbraw/zinc/63/90/12/573639012.db2.gz SFJBIWNGSAVAKW-WDEREUQCSA-N 0 0 191.230 0.949 10 0 ACAERN Cc1ccn(-c2ccc(N)c(N)n2)n1 86830123 573639017 /nfs/dbraw/zinc/63/90/17/573639017.db2.gz CYLHFKHYSPQCAE-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN C[C@@H](c1cccc(N)c1)[C@H]([NH3+])C(=O)[O-] 75596530 573639028 /nfs/dbraw/zinc/63/90/28/573639028.db2.gz DMFWXLMVECWFNV-RCOVLWMOSA-N 0 0 194.234 0.784 10 0 ACAERN CN(C)c1ccc2[nH]c(C=O)nc2n1 86830566 573639060 /nfs/dbraw/zinc/63/90/60/573639060.db2.gz SWABJXMBKMQPQN-UHFFFAOYSA-N 0 0 190.206 0.788 10 0 ACAERN CC(C)Nc1nc(N)nc2c1CNC2 259538864 573639071 /nfs/dbraw/zinc/63/90/71/573639071.db2.gz UZKRGHNMMIOKMB-UHFFFAOYSA-N 0 0 193.254 0.482 10 0 ACAERN CC[C@@H](CN1CCCNC1=O)OC 393544796 573639102 /nfs/dbraw/zinc/63/91/02/573639102.db2.gz FNOVEPIUHOVXEC-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN COC[C@@]12C=C[C@@H](CC(=O)C1)O2 224470586 573639111 /nfs/dbraw/zinc/63/91/11/573639111.db2.gz YOYDAIZOLSANCH-DTWKUNHWSA-N 0 0 168.192 0.690 10 0 ACAERN Cc1nc(N)c2c(n1)[C@@H](C)CN(C)C2 238461652 573639121 /nfs/dbraw/zinc/63/91/21/573639121.db2.gz DGAHJOWDUZIOBJ-LURJTMIESA-N 0 0 192.266 0.916 10 0 ACAERN NC(=O)/C=C\c1cncc(O)c1 209796670 573639160 /nfs/dbraw/zinc/63/91/60/573639160.db2.gz OHHUDKPXYUVJKK-UPHRSURJSA-N 0 0 164.164 0.286 10 0 ACAERN CCn1c(N(C)C)nc(N)c1C(C)=O 75586155 573639189 /nfs/dbraw/zinc/63/91/89/573639189.db2.gz AMFXSAARRJNHLR-UHFFFAOYSA-N 0 0 196.254 0.754 10 0 ACAERN O=C1NCCNc2ncnc(Cl)c21 259541709 573639220 /nfs/dbraw/zinc/63/92/20/573639220.db2.gz VIXZRBQIEDAHPR-UHFFFAOYSA-N 0 0 198.613 0.285 10 0 ACAERN CO[C@@H]1CCC[C@H]1[NH2+]C1(C(=O)[O-])CC1 308652537 573639236 /nfs/dbraw/zinc/63/92/36/573639236.db2.gz LFQCKHHLSSRHHS-HTQZYQBOSA-N 0 0 199.250 0.761 10 0 ACAERN CS[C@H](C)CC[NH2+]CC(=O)[O-] 130642686 573639249 /nfs/dbraw/zinc/63/92/49/573639249.db2.gz AWIMWQDBNWKUJZ-ZCFIWIBFSA-N 0 0 177.269 0.802 10 0 ACAERN C[C@](N)(F)C1CCS(=O)(=O)CC1 257845090 573639256 /nfs/dbraw/zinc/63/92/56/573639256.db2.gz NLQVCCYYYUYZAC-SSDOTTSWSA-N 0 0 195.259 0.456 10 0 ACAERN CC1=NN(c2ccncn2)C(C)C1=O 86829478 573639260 /nfs/dbraw/zinc/63/92/60/573639260.db2.gz QYNFBVNKAYVFIL-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN C[C@H]1Oc2nc(=O)n(C)c(N)c2[C@H]1C 75597917 573639294 /nfs/dbraw/zinc/63/92/94/573639294.db2.gz GGUYHWGXCSUQDD-CRCLSJGQSA-N 0 0 195.222 0.247 10 0 ACAERN CC(C)N(C)c1nnns1 259145821 573639296 /nfs/dbraw/zinc/63/92/96/573639296.db2.gz UWAZVRPONBXSBR-UHFFFAOYSA-N 0 0 158.230 0.778 10 0 ACAERN COCCCC[C@@H](O)C(OC)OC 393545539 573639297 /nfs/dbraw/zinc/63/92/97/573639297.db2.gz IFWDUBPNMGUUPG-MRVPVSSYSA-N 0 0 192.255 0.783 10 0 ACAERN CCOCn1cnc(CC)cc1=O 393545675 573639304 /nfs/dbraw/zinc/63/93/04/573639304.db2.gz JAXJWHYTDORBRV-UHFFFAOYSA-N 0 0 182.223 0.800 10 0 ACAERN CN(C)c1ccc2[nH]c(=O)[nH]c2n1 86830534 573639324 /nfs/dbraw/zinc/63/93/24/573639324.db2.gz GPSIYIFQAGRAKO-UHFFFAOYSA-N 0 0 178.195 0.317 10 0 ACAERN CNC(C)(C)c1nc(N)no1 83811978 573656246 /nfs/dbraw/zinc/65/62/46/573656246.db2.gz ICOOAQBIWBABSK-UHFFFAOYSA-N 0 0 156.189 0.106 10 0 ACAERN CC(C)(C)[C@H](N)c1nc(N)no1 83811923 573656260 /nfs/dbraw/zinc/65/62/60/573656260.db2.gz RAJBIEZPVBGILC-SCSAIBSYSA-N 0 0 170.216 0.698 10 0 ACAERN Nc1cn(C2CC2)cnc1=O 257841797 573656262 /nfs/dbraw/zinc/65/62/62/573656262.db2.gz BZIABPCSGPTTBE-UHFFFAOYSA-N 0 0 151.169 0.160 10 0 ACAERN Nc1noc(-c2ccc(N)c(O)c2)n1 83811966 573655549 /nfs/dbraw/zinc/65/55/49/573655549.db2.gz GWAGMPBGDWAHRC-UHFFFAOYSA-N 0 0 192.178 0.607 10 0 ACAERN CC[C@H](NC)c1nc(N)no1 83812013 573655551 /nfs/dbraw/zinc/65/55/51/573655551.db2.gz FIJDKKYXSRAANY-BYPYZUCNSA-N 0 0 156.189 0.322 10 0 ACAERN [NH3+][C@@H](/C=C/C(=O)[O-])C1CCC1 259152722 573655554 /nfs/dbraw/zinc/65/55/54/573655554.db2.gz BPQGRLKVFFLPQR-KPJROHGDSA-N 0 0 155.197 0.755 10 0 ACAERN CC[C@H](F)CON 259151958 573655558 /nfs/dbraw/zinc/65/55/58/573655558.db2.gz GYHZLZAUTFHGGK-BYPYZUCNSA-N 0 0 107.128 0.625 10 0 ACAERN CC(=O)O[C@@H](C)[C@@H]1C(=O)NC1(C)C 238458150 573655559 /nfs/dbraw/zinc/65/55/59/573655559.db2.gz XDPCEJDNAMXWKO-CAHLUQPWSA-N 0 0 185.223 0.463 10 0 ACAERN CC(C)(C)[C@@H](N)c1nc(N)no1 83811924 573655562 /nfs/dbraw/zinc/65/55/62/573655562.db2.gz RAJBIEZPVBGILC-BYPYZUCNSA-N 0 0 170.216 0.698 10 0 ACAERN C[C@H]1C[C@H]1c1ncnc(N)n1 83811055 573656286 /nfs/dbraw/zinc/65/62/86/573656286.db2.gz BMZAVFSWARHTSU-CRCLSJGQSA-N 0 0 150.185 0.577 10 0 ACAERN [NH3+]CCCn1[n-]c2c(c1=O)CSC2 257842022 573656290 /nfs/dbraw/zinc/65/62/90/573656290.db2.gz KKMAAAGOLIRGQE-UHFFFAOYSA-N 0 0 199.279 0.684 10 0 ACAERN Cc1ccc([C@@H](N)NN)c(C)c1 259542379 573655608 /nfs/dbraw/zinc/65/56/08/573655608.db2.gz UEUVYOUXPOTUTF-VIFPVBQESA-N 0 0 165.240 0.724 10 0 ACAERN OC[C@H](F)[C@H]1CCCCO1 258508421 573655617 /nfs/dbraw/zinc/65/56/17/573655617.db2.gz LBGXXAHQSRFPQO-NKWVEPMBSA-N 0 0 148.177 0.886 10 0 ACAERN C[C@H]1CC(=O)[C@](C)(CO)C1 238458635 573655646 /nfs/dbraw/zinc/65/56/46/573655646.db2.gz AIXQJXQREZYHCK-XPUUQOCRSA-N 0 0 142.198 0.984 10 0 ACAERN C[C@H]1C[C@@H]1c1nnc(C[NH3+])[nH]1 83810653 573655670 /nfs/dbraw/zinc/65/56/70/573655670.db2.gz MGVMNFZOZRTMEV-WHFBIAKZSA-N 0 0 152.201 0.387 10 0 ACAERN NC(=S)CC1(O)CCCC1 83811803 573655705 /nfs/dbraw/zinc/65/57/05/573655705.db2.gz MZIUBXNGBUBBQH-UHFFFAOYSA-N 0 0 159.254 0.968 10 0 ACAERN Cc1[nH]nc2c1NC(=O)CS2 238471314 573655721 /nfs/dbraw/zinc/65/57/21/573655721.db2.gz YNONNGTXUFFEQK-UHFFFAOYSA-N 0 0 169.209 0.762 10 0 ACAERN CC[C@@H](F)CON 259151960 573655733 /nfs/dbraw/zinc/65/57/33/573655733.db2.gz GYHZLZAUTFHGGK-SCSAIBSYSA-N 0 0 107.128 0.625 10 0 ACAERN [NH3+]Cc1nn(C2CCCCC2)c(=O)[n-]1 257841961 573655739 /nfs/dbraw/zinc/65/57/39/573655739.db2.gz BXKAQBQTKDDNRO-UHFFFAOYSA-N 0 0 196.254 0.948 10 0 ACAERN O=C1N[C@H]2CCCC[C@H]2CN1CCO 257842065 573655800 /nfs/dbraw/zinc/65/58/00/573655800.db2.gz KKXRFOZETFUXBR-IUCAKERBSA-N 0 0 198.266 0.563 10 0 ACAERN CCCOCc1nnc(CNC)o1 233233518 573655807 /nfs/dbraw/zinc/65/58/07/573655807.db2.gz AJKFXQWAYRVFGT-UHFFFAOYSA-N 0 0 185.227 0.716 10 0 ACAERN C[C@@H]1C[C@@H]1c1noc(N)n1 83810364 573655830 /nfs/dbraw/zinc/65/58/30/573655830.db2.gz AEPGNROTDFLBGD-DMTCNVIQSA-N 0 0 139.158 0.775 10 0 ACAERN COCc1nc2c(N)cc(F)cn2n1 107814368 573655852 /nfs/dbraw/zinc/65/58/52/573655852.db2.gz RRLARSZPYGKJOJ-UHFFFAOYSA-N 0 0 196.185 0.597 10 0 ACAERN [NH3+][C@H](/C=C/C(=O)[O-])C1CCC1 259152724 573655861 /nfs/dbraw/zinc/65/58/61/573655861.db2.gz BPQGRLKVFFLPQR-SMMXGFFBSA-N 0 0 155.197 0.755 10 0 ACAERN C[C@@H]1CNc2nc(N)ncc2N1 238458478 573655868 /nfs/dbraw/zinc/65/58/68/573655868.db2.gz ILZFIYLCZDVGCE-SCSAIBSYSA-N 0 0 165.200 0.285 10 0 ACAERN C[C@H](O)C[C@@H]1CCOC[C@H]1O 259543246 573655875 /nfs/dbraw/zinc/65/58/75/573655875.db2.gz BYIDGTCWCGXMAQ-BIIVOSGPSA-N 0 0 160.213 0.155 10 0 ACAERN COC(=O)[C@H](C)n1cccc(O)c1=O 259542644 573655902 /nfs/dbraw/zinc/65/59/02/573655902.db2.gz GLDOREFDHANKHN-LURJTMIESA-N 0 0 197.190 0.288 10 0 ACAERN COCc1nc2c(C)cc(N)cn2n1 107813638 573655903 /nfs/dbraw/zinc/65/59/03/573655903.db2.gz OAHMSZWNNSVTGK-UHFFFAOYSA-N 0 0 192.222 0.766 10 0 ACAERN Cc1ccc([C@H](N)NN)c(C)c1 259542376 573655921 /nfs/dbraw/zinc/65/59/21/573655921.db2.gz UEUVYOUXPOTUTF-SECBINFHSA-N 0 0 165.240 0.724 10 0 ACAERN C[C@H]1C(=O)N2CCN[C@@H]2c2cccn21 238471060 573655936 /nfs/dbraw/zinc/65/59/36/573655936.db2.gz XXNIWOQDCJUZKS-CBAPKCEASA-N 0 0 191.234 0.493 10 0 ACAERN C[C@H](O)C[C@H]1CCOC[C@H]1O 259543253 573655948 /nfs/dbraw/zinc/65/59/48/573655948.db2.gz BYIDGTCWCGXMAQ-XLPZGREQSA-N 0 0 160.213 0.155 10 0 ACAERN CCCN1C(=O)C[C@@H](C(=O)OC)[C@@H]1C 259543776 573656011 /nfs/dbraw/zinc/65/60/11/573656011.db2.gz WXILZOPFCYOTOS-JGVFFNPUSA-N 0 0 199.250 0.806 10 0 ACAERN NC(=S)[C@@H]1CCCC[C@@H]1O 83811809 573656096 /nfs/dbraw/zinc/65/60/96/573656096.db2.gz WIBFERMMAPFQLU-RITPCOANSA-N 0 0 159.254 0.824 10 0 ACAERN c1[nH]c(C2CC2)nc1[C@H]1COCCN1 257841711 573656097 /nfs/dbraw/zinc/65/60/97/573656097.db2.gz MKEJNQZLJLZOGH-SECBINFHSA-N 0 0 193.250 0.948 10 0 ACAERN CN(C)c1ccc(O)c(CCON)c1 258083416 573656132 /nfs/dbraw/zinc/65/61/32/573656132.db2.gz NKCNTRKNHDUPKU-UHFFFAOYSA-N 0 0 196.250 0.891 10 0 ACAERN O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@@H]1[C@H]23 224493675 573656140 /nfs/dbraw/zinc/65/61/40/573656140.db2.gz VIKVKTCKXFNXCU-DMAGGPPCSA-N 0 0 170.208 0.376 10 0 ACAERN OCC[C@@H](CO)Nc1ccc[nH]1 258849632 573656162 /nfs/dbraw/zinc/65/61/62/573656162.db2.gz YMQFXJRLQLBUNA-ZETCQYMHSA-N 0 0 170.212 0.170 10 0 ACAERN O=C1N[C@@H]2CCCC[C@@H]2N1CCCO 257841925 573656169 /nfs/dbraw/zinc/65/61/69/573656169.db2.gz KIBFBZUVHZTGAP-BDAKNGLRSA-N 0 0 198.266 0.705 10 0 ACAERN NCC(=O)c1cc(O)cc2c1OCO2 258083264 573656174 /nfs/dbraw/zinc/65/61/74/573656174.db2.gz NHBHONYFCAJTBX-UHFFFAOYSA-N 0 0 195.174 0.262 10 0 ACAERN C[N@@H+]1CC[C@@H](/C=C\C(=O)[O-])C1 258080955 573656186 /nfs/dbraw/zinc/65/61/86/573656186.db2.gz FWCTXGZUJOKXKG-SKRYNEFJSA-N 0 0 155.197 0.579 10 0 ACAERN O[C@@H]1CCCn2nc(C3CC3)nc21 258082922 573656300 /nfs/dbraw/zinc/65/63/00/573656300.db2.gz BHSVBVJITPVNFV-SSDOTTSWSA-N 0 0 179.223 0.983 10 0 ACAERN COC(=O)c1c(Cl)noc1CN 257841764 573656318 /nfs/dbraw/zinc/65/63/18/573656318.db2.gz MLRKOXPMRSMRLW-UHFFFAOYSA-N 0 0 190.586 0.573 10 0 ACAERN O=S1(=O)CCC(/C=C\CO)CC1 258080898 573656344 /nfs/dbraw/zinc/65/63/44/573656344.db2.gz FVRICUMAJSTNMQ-UPHRSURJSA-N 0 0 190.264 0.360 10 0 ACAERN CC[C@@H]1C[NH2+][C@](C)(C(=O)[O-])C1 258080943 573656352 /nfs/dbraw/zinc/65/63/52/573656352.db2.gz FVYCUYAPJDQFAA-XPUUQOCRSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@]12C[C@H](O)[C@@H](C1)[C@@H]1COC(=O)[C@@H]12 238471007 573656362 /nfs/dbraw/zinc/65/63/62/573656362.db2.gz MZZPONWTXFVEMW-OIOLOSQHSA-N 0 0 182.219 0.566 10 0 ACAERN Cc1nc(N)nc([C@@H]2C[C@H]2C)n1 83811050 573656371 /nfs/dbraw/zinc/65/63/71/573656371.db2.gz OCQPTYGQXCKCHO-INEUFUBQSA-N 0 0 164.212 0.886 10 0 ACAERN O=S1(=O)CC[C@@H](O)[C@@H](CCF)C1 257841965 573656403 /nfs/dbraw/zinc/65/64/03/573656403.db2.gz BXLBOIKSGCFXEF-NKWVEPMBSA-N 0 0 196.243 0.142 10 0 ACAERN C[C@@H]1C[C@@H]1c1noc(CO)n1 83810856 573656406 /nfs/dbraw/zinc/65/64/06/573656406.db2.gz DSJKZHXEOFDALM-UHNVWZDZSA-N 0 0 154.169 0.685 10 0 ACAERN C[C@H](O)CN1NC2(CCCC2)CC1=O 257841462 573656454 /nfs/dbraw/zinc/65/64/54/573656454.db2.gz KDGJIHDZSNFNEW-QMMMGPOBSA-N 0 0 198.266 0.417 10 0 ACAERN COC(=O)[C@@H](C)n1cccc(O)c1=O 259542646 573656535 /nfs/dbraw/zinc/65/65/35/573656535.db2.gz GLDOREFDHANKHN-ZCFIWIBFSA-N 0 0 197.190 0.288 10 0 ACAERN CCn1nc2c(c1C(=O)[O-])CC[NH2+]C2 257841701 573656553 /nfs/dbraw/zinc/65/65/53/573656553.db2.gz MKANENCLZLFUNM-UHFFFAOYSA-N 0 0 195.222 0.247 10 0 ACAERN CC[C@H]1C[NH2+][C@@](C)(C(=O)[O-])C1 258080934 573656562 /nfs/dbraw/zinc/65/65/62/573656562.db2.gz FVYCUYAPJDQFAA-HTRCEHHLSA-N 0 0 157.213 0.849 10 0 ACAERN CC(C)[C@H]1CN(C)C(=O)N1CCO 258853879 573656585 /nfs/dbraw/zinc/65/65/85/573656585.db2.gz QTCYQEFTORMPGO-MRVPVSSYSA-N 0 0 186.255 0.371 10 0 ACAERN CCCN1C(=O)C[C@@H](C(=O)OC)[C@H]1C 259543775 573656613 /nfs/dbraw/zinc/65/66/13/573656613.db2.gz WXILZOPFCYOTOS-HTQZYQBOSA-N 0 0 199.250 0.806 10 0 ACAERN Nc1ccc(-c2nc(N)no2)cn1 83811942 573656616 /nfs/dbraw/zinc/65/66/16/573656616.db2.gz AQQPIILTNLHJMX-UHFFFAOYSA-N 0 0 177.167 0.296 10 0 ACAERN Cn1cc(N)nc1-c1cc[nH]c1 75620588 573656625 /nfs/dbraw/zinc/65/66/25/573656625.db2.gz GPKCJMFNMQVTMO-UHFFFAOYSA-N 0 0 162.196 0.997 10 0 ACAERN c1[nH]c(C2CC2)nc1[C@@H]1COCCN1 257841713 573656659 /nfs/dbraw/zinc/65/66/59/573656659.db2.gz MKEJNQZLJLZOGH-VIFPVBQESA-N 0 0 193.250 0.948 10 0 ACAERN C[N@@H+]1CC[C@H](/C=C\C(=O)[O-])C1 258080957 573656686 /nfs/dbraw/zinc/65/66/86/573656686.db2.gz FWCTXGZUJOKXKG-XDVGHUOJSA-N 0 0 155.197 0.579 10 0 ACAERN C[C@@H]1C[C@H]1c1noc(CO)n1 83810858 573656687 /nfs/dbraw/zinc/65/66/87/573656687.db2.gz DSJKZHXEOFDALM-RFZPGFLSSA-N 0 0 154.169 0.685 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cccc(N)c1F 238458292 573656747 /nfs/dbraw/zinc/65/67/47/573656747.db2.gz CVAKMCNDUGLGKB-ANLVUFKYSA-N 0 0 184.214 0.789 10 0 ACAERN O=C1N[C@@H]2CCCC[C@H]2N1CCCO 257841931 573656761 /nfs/dbraw/zinc/65/67/61/573656761.db2.gz KIBFBZUVHZTGAP-RKDXNWHRSA-N 0 0 198.266 0.705 10 0 ACAERN CC1CC(=O)N(C/C=C/CO)C(=O)C1 717518664 573656799 /nfs/dbraw/zinc/65/67/99/573656799.db2.gz SMGGIURRYCZMTN-NSCUHMNNSA-N 0 0 197.234 0.320 10 0 ACAERN CCN1CCc2nc(N)sc2C1=O 107831405 573656814 /nfs/dbraw/zinc/65/68/14/573656814.db2.gz CHSDVADLIOGPQL-UHFFFAOYSA-N 0 0 197.263 0.744 10 0 ACAERN NC(=S)[C@H]1CCCC[C@@H]1O 83811811 573656821 /nfs/dbraw/zinc/65/68/21/573656821.db2.gz WIBFERMMAPFQLU-WDSKDSINSA-N 0 0 159.254 0.824 10 0 ACAERN Cc1nc2nc(Cl)cc(C=O)n2n1 257845777 573656824 /nfs/dbraw/zinc/65/68/24/573656824.db2.gz NOSJJCCCHMKNHR-UHFFFAOYSA-N 0 0 196.597 0.899 10 0 ACAERN O=C1O[C@@H](CCO)CN1C1CC1 258081558 573656828 /nfs/dbraw/zinc/65/68/28/573656828.db2.gz UAEKQTZFKVCTQE-ZETCQYMHSA-N 0 0 171.196 0.352 10 0 ACAERN CC(=O)[C@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])C1 107840303 573656830 /nfs/dbraw/zinc/65/68/30/573656830.db2.gz HZELWFZTZJIQGC-CBAPKCEASA-N 0 0 199.250 0.761 10 0 ACAERN O=C1N[C@@H]2CCCC[C@@H]2CN1CCO 257842067 573656882 /nfs/dbraw/zinc/65/68/82/573656882.db2.gz KKXRFOZETFUXBR-RKDXNWHRSA-N 0 0 198.266 0.563 10 0 ACAERN CCOC[C@H](O)CC(N)=S 83811818 573656883 /nfs/dbraw/zinc/65/68/83/573656883.db2.gz HRPPJDQPLDNLKS-RXMQYKEDSA-N 0 0 163.242 0.060 10 0 ACAERN CC(C)C[C@@H]1OC(=O)N[C@H]1CO 258081591 573656891 /nfs/dbraw/zinc/65/68/91/573656891.db2.gz IDPQTLFXBGCULN-BQBZGAKWSA-N 0 0 173.212 0.502 10 0 ACAERN NC(=S)[C@@H]1CCC[C@@H]1O 83811808 573656892 /nfs/dbraw/zinc/65/68/92/573656892.db2.gz KNXXUQXWVMDIJG-UHNVWZDZSA-N 0 0 145.227 0.434 10 0 ACAERN O=S1(=O)CC[C@H](O)[C@@H](CCF)C1 257841963 573656957 /nfs/dbraw/zinc/65/69/57/573656957.db2.gz BXLBOIKSGCFXEF-BQBZGAKWSA-N 0 0 196.243 0.142 10 0 ACAERN C[C@@H](O)CN1NC2(CCCC2)CC1=O 257841461 573656969 /nfs/dbraw/zinc/65/69/69/573656969.db2.gz KDGJIHDZSNFNEW-MRVPVSSYSA-N 0 0 198.266 0.417 10 0 ACAERN CC[C@@H](NC)c1nc(N)no1 83812014 573656981 /nfs/dbraw/zinc/65/69/81/573656981.db2.gz FIJDKKYXSRAANY-SCSAIBSYSA-N 0 0 156.189 0.322 10 0 ACAERN CCc1nc(N)cn1C 75620412 573656996 /nfs/dbraw/zinc/65/69/96/573656996.db2.gz MUZPBELJBXPDDI-UHFFFAOYSA-N 0 0 125.175 0.565 10 0 ACAERN C[C@]1(N)COc2ccccc2C1=O 238458573 573657012 /nfs/dbraw/zinc/65/70/12/573657012.db2.gz LAZKEVUTCYLBQX-JTQLQIEISA-N 0 0 177.203 0.979 10 0 ACAERN C[C@H]1C(Br)=NO[C@H]1CO 238458376 573657022 /nfs/dbraw/zinc/65/70/22/573657022.db2.gz RKDIFFFIQFWVKH-DMTCNVIQSA-N 0 0 194.028 0.722 10 0 ACAERN C[C@H](C[NH2+]Cc1ccc[nH]1)C(=O)[O-] 258857523 573663533 /nfs/dbraw/zinc/66/35/33/573663533.db2.gz JQOKFWBVOKVBPH-SSDOTTSWSA-N 0 0 182.223 0.825 10 0 ACAERN O[C@@H]1CC[C@H]2OC=N[C@H]2C1 257844272 573664302 /nfs/dbraw/zinc/66/43/02/573664302.db2.gz AFXTYHQMXNLONV-DSYKOEDSSA-N 0 0 141.170 0.327 10 0 ACAERN C/C=C\C(=O)N(CC)CCO 214754650 573664331 /nfs/dbraw/zinc/66/43/31/573664331.db2.gz DQMRRTCUYZHFHP-HYXAFXHYSA-N 0 0 157.213 0.403 10 0 ACAERN Cc1n[nH]c2[nH]ccc(=O)c12 238472972 573663554 /nfs/dbraw/zinc/66/35/54/573663554.db2.gz OUEBOKZWNFBWNO-UHFFFAOYSA-N 0 0 149.153 0.972 10 0 ACAERN CC(=O)NC1=N[C@@H](C)C(=S)S1 238472950 573663580 /nfs/dbraw/zinc/66/35/80/573663580.db2.gz MUEHQVJDJBGBQG-VKHMYHEASA-N 0 0 188.277 0.941 10 0 ACAERN CC[C@H]1C[C@@H](C(=O)[O-])[NH2+]1 257843768 573663702 /nfs/dbraw/zinc/66/37/02/573663702.db2.gz PDHFWBBSBCLMPW-WHFBIAKZSA-N 0 0 129.159 0.212 10 0 ACAERN CN1C[C@@H](c2cccc(N)c2)NC1=O 257844485 573663754 /nfs/dbraw/zinc/66/37/54/573663754.db2.gz NHBVOUBUXKPOFN-VIFPVBQESA-N 0 0 191.234 0.965 10 0 ACAERN C[C@@H]1NC[C@@H](C)S(=O)(=O)[C@H]1C 83823789 573663760 /nfs/dbraw/zinc/66/37/60/573663760.db2.gz PFHLGYWIFHJSQG-VQVTYTSYSA-N 0 0 177.269 0.170 10 0 ACAERN C[C@@H]1Nc2c(nc[nH]c2=O)N[C@@H]1C 144620541 573663793 /nfs/dbraw/zinc/66/37/93/573663793.db2.gz PLTWQEOGSOECQD-CRCLSJGQSA-N 0 0 180.211 0.384 10 0 ACAERN [NH3+][C@H](CNc1ccccn1)CC(=O)[O-] 258863584 573663803 /nfs/dbraw/zinc/66/38/03/573663803.db2.gz HFRYSILMZWAZIB-ZETCQYMHSA-N 0 0 195.222 0.296 10 0 ACAERN O=C1OCCN1[C@@H]1CCCC[C@H]1O 144507419 573663831 /nfs/dbraw/zinc/66/38/31/573663831.db2.gz UNYBMCAGQXTKIQ-HTQZYQBOSA-N 0 0 185.223 0.742 10 0 ACAERN COC[C@@H](O)c1ccccn1 78885439 573663844 /nfs/dbraw/zinc/66/38/44/573663844.db2.gz VJCCLKOPNBZIEN-MRVPVSSYSA-N 0 0 153.181 0.761 10 0 ACAERN c1nn2c3c1CCCN3CC2 258084518 573663849 /nfs/dbraw/zinc/66/38/49/573663849.db2.gz WCONTMXOZTZFNL-UHFFFAOYSA-N 0 0 149.197 0.649 10 0 ACAERN Nc1ccnc(CNc2ccc[nH]2)n1 258854927 573663880 /nfs/dbraw/zinc/66/38/80/573663880.db2.gz ZIRLRTYAXVBAGQ-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Cc1nc(CCCO)nc2c1COC2 257843886 573663975 /nfs/dbraw/zinc/66/39/75/573663975.db2.gz MZMVPAMBPGQHGI-UHFFFAOYSA-N 0 0 194.234 0.740 10 0 ACAERN NC(=O)CNc1ccc(N=O)cc1 144597690 573664032 /nfs/dbraw/zinc/66/40/32/573664032.db2.gz LUZGZINENKNUSQ-UHFFFAOYSA-N 0 0 179.179 0.982 10 0 ACAERN OCCc1nnc2cccc(Cl)n12 257846624 573664081 /nfs/dbraw/zinc/66/40/81/573664081.db2.gz NULDTYSODYUUAB-UHFFFAOYSA-N 0 0 197.625 0.918 10 0 ACAERN c1cnc(NCc2c[nH]cn2)nc1 83823887 573664110 /nfs/dbraw/zinc/66/41/10/573664110.db2.gz CRPPKMYOLJYFHP-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN OC[C@@H](F)[C@@H]1CCCO1 257844549 573664114 /nfs/dbraw/zinc/66/41/14/573664114.db2.gz PNODHLOJPPXHTB-RITPCOANSA-N 0 0 134.150 0.496 10 0 ACAERN CCNc1cc(OC)nc(N)n1 83823767 573664171 /nfs/dbraw/zinc/66/41/71/573664171.db2.gz RYNXYGUULQVSGK-UHFFFAOYSA-N 0 0 168.200 0.499 10 0 ACAERN C[C@@H](C[NH2+]Cc1ccc[nH]1)C(=O)[O-] 258857524 573664216 /nfs/dbraw/zinc/66/42/16/573664216.db2.gz JQOKFWBVOKVBPH-ZETCQYMHSA-N 0 0 182.223 0.825 10 0 ACAERN CCC[C@@H]1CN(C)C(=O)C(=O)N1C 258859505 573664224 /nfs/dbraw/zinc/66/42/24/573664224.db2.gz RDGGZSRPQMIOBB-SSDOTTSWSA-N 0 0 184.239 0.086 10 0 ACAERN COc1nc(N)ncc1Cl 83824666 573664241 /nfs/dbraw/zinc/66/42/41/573664241.db2.gz YNUMARLBWZFUPF-UHFFFAOYSA-N 0 0 159.576 0.721 10 0 ACAERN COC(=O)CN(C)c1ccc[nH]1 258865149 573668584 /nfs/dbraw/zinc/66/85/84/573668584.db2.gz FWMXOLQQYQYCOX-UHFFFAOYSA-N 0 0 168.196 0.624 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1Cc2ccccc21 144562623 573668682 /nfs/dbraw/zinc/66/86/82/573668682.db2.gz QCGRIZXEUQDXOQ-BDAKNGLRSA-N 0 0 177.203 0.738 10 0 ACAERN COc1nc(N)nc(NC2CC2)n1 83823889 573668713 /nfs/dbraw/zinc/66/87/13/573668713.db2.gz AONJFIHGQANHJZ-UHFFFAOYSA-N 0 0 181.199 0.037 10 0 ACAERN CNc1cc(NC)nc(N)n1 83823468 573668718 /nfs/dbraw/zinc/66/87/18/573668718.db2.gz JEKAFWHRGBVCON-UHFFFAOYSA-N 0 0 153.189 0.142 10 0 ACAERN NOCc1ccccc1-n1nccn1 258075652 573668830 /nfs/dbraw/zinc/66/88/30/573668830.db2.gz MONDYGAERLIVKI-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN C[C@H]1Nc2nc(N)nc(N)c2N[C@@H]1C 144619685 573668839 /nfs/dbraw/zinc/66/88/39/573668839.db2.gz JSCPIPXAKRECOM-QWWZWVQMSA-N 0 0 194.242 0.255 10 0 ACAERN OCCN1CCOc2ccc(O)cc21 224527968 573668917 /nfs/dbraw/zinc/66/89/17/573668917.db2.gz GNDIXUSJBLZEFI-UHFFFAOYSA-N 0 0 195.218 0.583 10 0 ACAERN COC[C@H](O)c1ccnc(C)n1 124844040 573668972 /nfs/dbraw/zinc/66/89/72/573668972.db2.gz DFTPPKZHVLROIO-QMMMGPOBSA-N 0 0 168.196 0.465 10 0 ACAERN CC(=O)C(=O)NCc1ccc(C)o1 258862703 573668973 /nfs/dbraw/zinc/66/89/73/573668973.db2.gz FIDULVAYTURGFH-UHFFFAOYSA-N 0 0 181.191 0.793 10 0 ACAERN CC(=O)CCSCC(N)=O 107851895 573668991 /nfs/dbraw/zinc/66/89/91/573668991.db2.gz CJHVCCZLJJRUKE-UHFFFAOYSA-N 0 0 161.226 0.184 10 0 ACAERN C[C@@H](O)c1cnc2cnccn12 144538490 573669031 /nfs/dbraw/zinc/66/90/31/573669031.db2.gz CWURKAZVTVGQHY-ZCFIWIBFSA-N 0 0 163.180 0.783 10 0 ACAERN COC(=O)[C@@]1(O)CCCSCC1 259545860 573669057 /nfs/dbraw/zinc/66/90/57/573669057.db2.gz CDANSNBBICPJAK-MRVPVSSYSA-N 0 0 190.264 0.808 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@H]1Cc2ccccc21 144563069 573669066 /nfs/dbraw/zinc/66/90/66/573669066.db2.gz QCGRIZXEUQDXOQ-IUCAKERBSA-N 0 0 177.203 0.738 10 0 ACAERN NC(=O)c1ccc2c(c1)CCC(=O)C2 144580562 573669130 /nfs/dbraw/zinc/66/91/30/573669130.db2.gz YIOUHTJSOVVORD-UHFFFAOYSA-N 0 0 189.214 0.843 10 0 ACAERN NOCc1ccc(OC2COC2)cc1 258075709 573669182 /nfs/dbraw/zinc/66/91/82/573669182.db2.gz MQZAJHHFSDZCGO-UHFFFAOYSA-N 0 0 195.218 0.855 10 0 ACAERN COc1nc(N)n(-c2ccccn2)n1 86879537 573669196 /nfs/dbraw/zinc/66/91/96/573669196.db2.gz ZIRSRTBDNJPLAH-UHFFFAOYSA-N 0 0 191.194 0.253 10 0 ACAERN O=C([O-])/C=C/N[C@H]1CC[N@@H+]2CCC[C@@H]12 236444657 573679278 /nfs/dbraw/zinc/67/92/78/573679278.db2.gz 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KDZKXVVFJSMVCK-VGMNWLOBSA-N 0 0 186.251 0.735 10 0 ACAERN Cc1[nH]c(=O)n(CCO)c1C 108264482 573711843 /nfs/dbraw/zinc/71/18/43/573711843.db2.gz BMRIOTBTPDUJDQ-UHFFFAOYSA-N 0 0 156.185 0.198 10 0 ACAERN C[C@H]1OC(C)(C)O[C@@H](CO)C1=O 238493071 573711869 /nfs/dbraw/zinc/71/18/69/573711869.db2.gz XQTSYYDBUQACOO-RITPCOANSA-N 0 0 174.196 0.088 10 0 ACAERN CC[C@@H]1C[C@H](O)[C@H](C(=O)OC)CO1 259559984 573711959 /nfs/dbraw/zinc/71/19/59/573711959.db2.gz IHAAUAVJUPWLND-PRJMDXOYSA-N 0 0 188.223 0.335 10 0 ACAERN c1cc2c([nH]1)OC[C@@H]2NC1=NCCO1 238012099 573711963 /nfs/dbraw/zinc/71/19/63/573711963.db2.gz AHQDZFITONKILH-ZETCQYMHSA-N 0 0 193.206 0.424 10 0 ACAERN COC[C@@]1(O)CS[C@@H](C)C1 86939622 573711982 /nfs/dbraw/zinc/71/19/82/573711982.db2.gz DOMMTWKTZYOTQX-NKWVEPMBSA-N 0 0 162.254 0.889 10 0 ACAERN CC(C)(O)CCn1cc[nH]c1=O 108265527 573711986 /nfs/dbraw/zinc/71/19/86/573711986.db2.gz WERHCUZQBIIWFZ-UHFFFAOYSA-N 0 0 170.212 0.750 10 0 ACAERN CCc1ccc(NCCO)nn1 259177145 573711994 /nfs/dbraw/zinc/71/19/94/573711994.db2.gz GQZHXLXPAVEQDS-UHFFFAOYSA-N 0 0 167.212 0.443 10 0 ACAERN Cc1cncc([C@@H]2CNC(=O)C2)c1 238493435 573712010 /nfs/dbraw/zinc/71/20/10/573712010.db2.gz UFHITSRELJRRRL-VIFPVBQESA-N 0 0 176.219 0.994 10 0 ACAERN COC(=O)[C@H]1[C@H](O)C1(C)C 259559927 573712030 /nfs/dbraw/zinc/71/20/30/573712030.db2.gz IFLGNTUTKDYSQY-UHNVWZDZSA-N 0 0 144.170 0.176 10 0 ACAERN c1cc2c([nH]1)CC[C@H]2NC1=NCCO1 238011503 573712036 /nfs/dbraw/zinc/71/20/36/573712036.db2.gz FMGVJOOVHXENRX-SECBINFHSA-N 0 0 191.234 0.978 10 0 ACAERN C1=CC2=NC[C@H]3CCN[C@]23N=C1 238032868 573714074 /nfs/dbraw/zinc/71/40/74/573714074.db2.gz SQDLOVIKHINQFO-APPZFPTMSA-N 0 0 161.208 0.387 10 0 ACAERN C[C@@H](O)CCN1N[C@@H](C2CC2)CC1=O 257854753 573714096 /nfs/dbraw/zinc/71/40/96/573714096.db2.gz NLRZZCOSXZKIBN-VXNVDRBHSA-N 0 0 198.266 0.273 10 0 ACAERN Cc1cnc(CCO)s1 75856908 573714126 /nfs/dbraw/zinc/71/41/26/573714126.db2.gz VPLMGWLXUJLYQQ-UHFFFAOYSA-N 0 0 143.211 0.986 10 0 ACAERN CC(C)C(=O)c1nccn1O 75854633 573714134 /nfs/dbraw/zinc/71/41/34/573714134.db2.gz ODJZNJUCJIMRRG-UHFFFAOYSA-N 0 0 154.169 0.959 10 0 ACAERN Cc1cn(O)ccc1=O 238493028 573714143 /nfs/dbraw/zinc/71/41/43/573714143.db2.gz ZQMPKKZJHOVFAV-UHFFFAOYSA-N 0 0 125.127 0.394 10 0 ACAERN Cc1cnc2ncnn2c1N 238492261 573714184 /nfs/dbraw/zinc/71/41/84/573714184.db2.gz MCDITNSZPFBVET-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN CNC(=S)c1ncc[nH]1 75856670 573714190 /nfs/dbraw/zinc/71/41/90/573714190.db2.gz KTHNDTIZCOEOFZ-UHFFFAOYSA-N 0 0 141.199 0.305 10 0 ACAERN COc1cccc([C@@H](CO)CON)c1 257854283 573714215 /nfs/dbraw/zinc/71/42/15/573714215.db2.gz PROLYEZIZAHRLK-VIFPVBQESA-N 0 0 197.234 0.661 10 0 ACAERN NC1=N[C@@H]([C@@H]2CCCOC2)CO1 83964967 573714220 /nfs/dbraw/zinc/71/42/20/573714220.db2.gz IPIIBBSFDABAEL-RNFRBKRXSA-N 0 0 170.212 0.127 10 0 ACAERN Nc1oncc1C=O 108279794 573714226 /nfs/dbraw/zinc/71/42/26/573714226.db2.gz PBPVVQTVMRCRFG-UHFFFAOYSA-N 0 0 112.088 0.069 10 0 ACAERN O=C1OCCCN1C[C@@H](O)C(F)F 236555176 573714273 /nfs/dbraw/zinc/71/42/73/573714273.db2.gz VFCVLAZICFRLTP-RXMQYKEDSA-N 0 0 195.165 0.455 10 0 ACAERN O=C1N[C@@H](c2ccco2)CN1CCO 258890468 573714282 /nfs/dbraw/zinc/71/42/82/573714282.db2.gz UEEHTTAHGVEKIO-SSDOTTSWSA-N 0 0 196.206 0.338 10 0 ACAERN Cc1cc(O)c2c(c1)[C@@H](O)OC2=O 238492084 573714324 /nfs/dbraw/zinc/71/43/24/573714324.db2.gz QOYCVJQQEKCDGH-QMMMGPOBSA-N 0 0 180.159 0.862 10 0 ACAERN O[C@H]1CCOC[C@@H]1CCF 236555910 573714353 /nfs/dbraw/zinc/71/43/53/573714353.db2.gz AMFGTNNEFZRGLZ-BQBZGAKWSA-N 0 0 148.177 0.743 10 0 ACAERN Nc1snnc1CNC1CCC1 257854475 573714423 /nfs/dbraw/zinc/71/44/23/573714423.db2.gz ANSRWMRCHMBHAC-UHFFFAOYSA-N 0 0 184.268 0.762 10 0 ACAERN CC(=N)SCc1c[nH]c(=O)[nH]c1=O 238032892 573714426 /nfs/dbraw/zinc/71/44/26/573714426.db2.gz BNPAQMWTDCRAMN-UHFFFAOYSA-N 0 0 199.235 0.294 10 0 ACAERN O[C@H](CN1CC=CC1)C(F)(F)F 236554316 573714432 /nfs/dbraw/zinc/71/44/32/573714432.db2.gz ZBEWSECHYFFDLF-ZCFIWIBFSA-N 0 0 181.157 0.781 10 0 ACAERN CN(C)[C@@H](NN)c1ccccn1 259172834 573714457 /nfs/dbraw/zinc/71/44/57/573714457.db2.gz MNCPXQJRMPXVSL-MRVPVSSYSA-N 0 0 166.228 0.105 10 0 ACAERN COC(=O)[C@](N)(CF)c1ccccc1 257854258 573714502 /nfs/dbraw/zinc/71/45/02/573714502.db2.gz PRBCEMBCVWTSFV-JTQLQIEISA-N 0 0 197.209 0.983 10 0 ACAERN C[C@H]1SCCC[C@@]12COC(N)=N2 86969483 573714519 /nfs/dbraw/zinc/71/45/19/573714519.db2.gz NMBKYKOWEQDRFD-HTRCEHHLSA-N 0 0 186.280 0.986 10 0 ACAERN O=C1N[C@@H]2CCC[C@H]2CN1CCCO 257854568 573714566 /nfs/dbraw/zinc/71/45/66/573714566.db2.gz NHSIBAKMQIJGEV-DTWKUNHWSA-N 0 0 198.266 0.563 10 0 ACAERN O=C(c1nccn1O)C(F)(F)F 75855133 573714577 /nfs/dbraw/zinc/71/45/77/573714577.db2.gz TXSPUARSAZCUPQ-UHFFFAOYSA-N 0 0 180.085 0.865 10 0 ACAERN CC(=O)N[C@H]1CCCCC[C@H]1O 122246963 573714582 /nfs/dbraw/zinc/71/45/82/573714582.db2.gz WHRMGZGGPOLVIE-DTWKUNHWSA-N 0 0 171.240 0.816 10 0 ACAERN C[C@@H]1CCO[C@H]1c1nc(CN)no1 124948911 573714583 /nfs/dbraw/zinc/71/45/83/573714583.db2.gz SYDPBMFNHAJOHJ-IYSWYEEDSA-N 0 0 183.211 0.626 10 0 ACAERN C1=CC2=NC[C@H]3CCN[C@@]23N=C1 238032842 573714629 /nfs/dbraw/zinc/71/46/29/573714629.db2.gz SQDLOVIKHINQFO-VXNVDRBHSA-N 0 0 161.208 0.387 10 0 ACAERN CC1(C)C(=O)CCN1C(=O)NC1CC1 259172718 573714644 /nfs/dbraw/zinc/71/46/44/573714644.db2.gz ODFFNDDNKATWJK-UHFFFAOYSA-N 0 0 196.250 0.912 10 0 ACAERN C[P@@]1(=O)CC=C[C@H](O)C1 238492357 573714699 /nfs/dbraw/zinc/71/46/99/573714699.db2.gz QHFULKFCICYDOY-IMTBSYHQSA-N 0 0 146.126 0.910 10 0 ACAERN C[C@@H](O)CCN1N[C@H](C2CC2)CC1=O 257854750 573714701 /nfs/dbraw/zinc/71/47/01/573714701.db2.gz NLRZZCOSXZKIBN-APPZFPTMSA-N 0 0 198.266 0.273 10 0 ACAERN C[C@H]1SCCC[C@@]1(O)C(N)=O 86968960 573714712 /nfs/dbraw/zinc/71/47/12/573714712.db2.gz WQOHOLCZIACPCO-VDTYLAMSSA-N 0 0 175.253 0.118 10 0 ACAERN C[C@@]1(CO)CCC2(C1)OCCO2 238493455 573714735 /nfs/dbraw/zinc/71/47/35/573714735.db2.gz JTUSPSPCRGYUPC-MRVPVSSYSA-N 0 0 172.224 0.912 10 0 ACAERN O[C@H](CNc1nncs1)C(F)F 236559388 573714760 /nfs/dbraw/zinc/71/47/60/573714760.db2.gz CGODDGQRVBBLQV-GSVOUGTGSA-N 0 0 195.194 0.576 10 0 ACAERN CSCC[C@@H]1COC(N)=N1 83952590 573714791 /nfs/dbraw/zinc/71/47/91/573714791.db2.gz NVARCGQDHRAFOU-RXMQYKEDSA-N 0 0 160.242 0.453 10 0 ACAERN COCC[C@]1(C)COC(N)=N1 83964477 573714808 /nfs/dbraw/zinc/71/48/08/573714808.db2.gz LEIJKDCXLGDBOI-SSDOTTSWSA-N 0 0 158.201 0.127 10 0 ACAERN CCc1ccnc([C@H](N)CO)n1 259173391 573714849 /nfs/dbraw/zinc/71/48/49/573714849.db2.gz UGXVTRIZMZMHDG-SSDOTTSWSA-N 0 0 167.212 0.031 10 0 ACAERN COCC[C@@]1(C)COC(N)=N1 83964475 573714851 /nfs/dbraw/zinc/71/48/51/573714851.db2.gz LEIJKDCXLGDBOI-ZETCQYMHSA-N 0 0 158.201 0.127 10 0 ACAERN O=S1(=O)CCC[C@@H]1C[C@H](F)CO 257855047 573714862 /nfs/dbraw/zinc/71/48/62/573714862.db2.gz PTVDZNFOGNVTBK-NKWVEPMBSA-N 0 0 196.243 0.284 10 0 ACAERN C[C@]1([C@@H]2CCCOC2)CNC(=O)CO1 258512279 573714876 /nfs/dbraw/zinc/71/48/76/573714876.db2.gz ROSBZJOVVRGAFO-PSASIEDQSA-N 0 0 199.250 0.318 10 0 ACAERN CCOCC[C@]1(C(=O)[O-])CCC[NH2+]1 215719478 573714904 /nfs/dbraw/zinc/71/49/04/573714904.db2.gz JLMMPLGNPXQQRH-VIFPVBQESA-N 0 0 187.239 0.620 10 0 ACAERN CC(=O)O[C@@H]1CC(=O)[C@@H]2C=C[C@H]12 197507118 573714953 /nfs/dbraw/zinc/71/49/53/573714953.db2.gz ONMULJUABHLWGP-BKPPORCPSA-N 0 0 166.176 0.693 10 0 ACAERN O=C1C[C@H](C2CCC2)ON1CCCO 257854601 573714980 /nfs/dbraw/zinc/71/49/80/573714980.db2.gz NJBDFAADJBNAPN-SECBINFHSA-N 0 0 199.250 0.701 10 0 ACAERN N#CN[C@H]1CCCO1 257855135 573715001 /nfs/dbraw/zinc/71/50/01/573715001.db2.gz TVFMAPYALAPQPQ-RXMQYKEDSA-N 0 0 112.132 0.194 10 0 ACAERN C[C@]1(CO)C(=O)Oc2ccccc21 197512870 573715009 /nfs/dbraw/zinc/71/50/09/573715009.db2.gz LGXCASHZILEIOO-SNVBAGLBSA-N 0 0 178.187 0.856 10 0 ACAERN C[C@@H]1SCCC[C@H]1NN 86946842 573715028 /nfs/dbraw/zinc/71/50/28/573715028.db2.gz YVCZZDOOFITBIQ-NTSWFWBYSA-N 0 0 146.259 0.734 10 0 ACAERN CN(C)[C@H](NN)c1ccccn1 259172836 573715048 /nfs/dbraw/zinc/71/50/48/573715048.db2.gz MNCPXQJRMPXVSL-QMMMGPOBSA-N 0 0 166.228 0.105 10 0 ACAERN COC(=O)[C@@]1(O)CCCS[C@@H]1C 86968950 573715049 /nfs/dbraw/zinc/71/50/49/573715049.db2.gz SWPWPDWRNNSWMU-HTRCEHHLSA-N 0 0 190.264 0.806 10 0 ACAERN CC(C)[C@]1(C)COC(N)=N1 83964779 573715091 /nfs/dbraw/zinc/71/50/91/573715091.db2.gz LVFZZDTXWVIAHV-ZETCQYMHSA-N 0 0 142.202 0.746 10 0 ACAERN C[C@H]([NH3+])CC1=N[C@@H](C(=O)[O-])CS1 257854181 573715122 /nfs/dbraw/zinc/71/51/22/573715122.db2.gz PPLJSXOABGKMSY-CRCLSJGQSA-N 0 0 188.252 0.322 10 0 ACAERN S=C1NC[C@H](c2ccco2)N1 83963223 573715127 /nfs/dbraw/zinc/71/51/27/573715127.db2.gz IUMLICAAQIBJKW-RXMQYKEDSA-N 0 0 168.221 0.798 10 0 ACAERN COC(=O)[C@@]1(O)CCCS[C@H]1C 86968952 573715135 /nfs/dbraw/zinc/71/51/35/573715135.db2.gz SWPWPDWRNNSWMU-POYBYMJQSA-N 0 0 190.264 0.806 10 0 ACAERN Cc1cc(O)c2c(c1)[C@H](O)OC2=O 238492052 573715157 /nfs/dbraw/zinc/71/51/57/573715157.db2.gz QOYCVJQQEKCDGH-MRVPVSSYSA-N 0 0 180.159 0.862 10 0 ACAERN C[C@@H]1CC[C@@]2(COC(N)=N2)C1 83964584 573715169 /nfs/dbraw/zinc/71/51/69/573715169.db2.gz LSETXKFSWASQNK-SVRRBLITSA-N 0 0 154.213 0.890 10 0 ACAERN O=C1CO[C@H](Cc2cccs2)CN1 258512484 573715174 /nfs/dbraw/zinc/71/51/74/573715174.db2.gz RPPHLRKEGFQVGO-SSDOTTSWSA-N 0 0 197.259 0.806 10 0 ACAERN O=C1N[C@@H]2CCC[C@@H]2CN1CCCO 257854574 573715178 /nfs/dbraw/zinc/71/51/78/573715178.db2.gz NHSIBAKMQIJGEV-RKDXNWHRSA-N 0 0 198.266 0.563 10 0 ACAERN C[C@]1(C(=O)[O-])CC[C@@]1(C)C[NH3+] 238492386 573715192 /nfs/dbraw/zinc/71/51/92/573715192.db2.gz ZVXFNEMMGQQAGT-JGVFFNPUSA-N 0 0 157.213 0.836 10 0 ACAERN C[C@]1([C@H]2CCCOC2)CNC(=O)CO1 258512290 573715196 /nfs/dbraw/zinc/71/51/96/573715196.db2.gz ROSBZJOVVRGAFO-WCBMZHEXSA-N 0 0 199.250 0.318 10 0 ACAERN C[C@@]1(C[NH3+])C[C@@]1(C)C(=O)[O-] 238492574 573715205 /nfs/dbraw/zinc/71/52/05/573715205.db2.gz HXNFYZHVBCOGJM-BQBZGAKWSA-N 0 0 143.186 0.446 10 0 ACAERN C[P@@]1(=O)CC[C@H](O)C1 238492434 573715214 /nfs/dbraw/zinc/71/52/14/573715214.db2.gz AIMUBAIFGOHTFP-YLWLKBPMSA-N 0 0 134.115 0.744 10 0 ACAERN C[C@H](O)CCN1N[C@@H](C2CC2)CC1=O 257854752 573715229 /nfs/dbraw/zinc/71/52/29/573715229.db2.gz NLRZZCOSXZKIBN-IONNQARKSA-N 0 0 198.266 0.273 10 0 ACAERN OCc1cnoc1C[C@H]1CCOC1 258418289 573715267 /nfs/dbraw/zinc/71/52/67/573715267.db2.gz DRDYCFYPGHIYKQ-SSDOTTSWSA-N 0 0 183.207 0.746 10 0 ACAERN O=C1N[C@H]2CCC[C@H]2CN1CCCO 257854571 573715321 /nfs/dbraw/zinc/71/53/21/573715321.db2.gz NHSIBAKMQIJGEV-IUCAKERBSA-N 0 0 198.266 0.563 10 0 ACAERN C[C@@H]1SCCC[C@]1([NH3+])C(=O)[O-] 86946855 573715341 /nfs/dbraw/zinc/71/53/41/573715341.db2.gz MUQYMYYPMJUIDX-CAHLUQPWSA-N 0 0 175.253 0.684 10 0 ACAERN NC1=N[C@H](C2CCCC2)CO1 83964969 573715343 /nfs/dbraw/zinc/71/53/43/573715343.db2.gz KHHCLDBPSRELHS-ZETCQYMHSA-N 0 0 154.213 0.890 10 0 ACAERN CC(C)n1nccc1CCO 75864506 573715354 /nfs/dbraw/zinc/71/53/54/573715354.db2.gz TZAGEYUFEAHVOE-UHFFFAOYSA-N 0 0 154.213 0.999 10 0 ACAERN C[C@@H]([NH3+])CC1=N[C@H](C(=O)[O-])CS1 257854188 573715370 /nfs/dbraw/zinc/71/53/70/573715370.db2.gz PPLJSXOABGKMSY-UHNVWZDZSA-N 0 0 188.252 0.322 10 0 ACAERN Cc1nnc(C(=O)C(F)(F)F)n1C 75855157 573715377 /nfs/dbraw/zinc/71/53/77/573715377.db2.gz RBNGJBDDOOYZCG-UHFFFAOYSA-N 0 0 193.128 0.869 10 0 ACAERN Cn1ccn(-c2ccccc2N)c1=O 108267949 573715401 /nfs/dbraw/zinc/71/54/01/573715401.db2.gz OUTUSLUVTJWOLM-UHFFFAOYSA-N 0 0 189.218 0.758 10 0 ACAERN CC[C@@]1(C2CC2)COC(N)=N1 83964755 573715417 /nfs/dbraw/zinc/71/54/17/573715417.db2.gz BKBOLDFZDDDGJE-QMMMGPOBSA-N 0 0 154.213 0.890 10 0 ACAERN O=S1(=O)CCC[C@H]1C[C@@H](F)CO 257855050 573715427 /nfs/dbraw/zinc/71/54/27/573715427.db2.gz PTVDZNFOGNVTBK-RQJHMYQMSA-N 0 0 196.243 0.284 10 0 ACAERN CCO[C@H]1C[C@H](C(=O)[O-])[N@H+](C)C1 83963605 573715443 /nfs/dbraw/zinc/71/54/43/573715443.db2.gz ZNJQFKPJHLPEDX-NKWVEPMBSA-N 0 0 173.212 0.180 10 0 ACAERN CN(C)Cc1ncsc1N 257854357 573715447 /nfs/dbraw/zinc/71/54/47/573715447.db2.gz AIMQGTMGDHJLJT-UHFFFAOYSA-N 0 0 157.242 0.787 10 0 ACAERN O=C1C[C@@H](C2CCC2)ON1CCCO 257854603 573715458 /nfs/dbraw/zinc/71/54/58/573715458.db2.gz NJBDFAADJBNAPN-VIFPVBQESA-N 0 0 199.250 0.701 10 0 ACAERN C[C@@]1(CO)C=CCC[C@H]1O 238493052 573715482 /nfs/dbraw/zinc/71/54/82/573715482.db2.gz BIBJVRUBIWAIIZ-SFYZADRCSA-N 0 0 142.198 0.696 10 0 ACAERN O=C1CN(CCO)c2ccccc2N1 108268619 573715490 /nfs/dbraw/zinc/71/54/90/573715490.db2.gz UTBDMARXKGSGCU-UHFFFAOYSA-N 0 0 192.218 0.437 10 0 ACAERN Cc1cncc([C@@H]2COCC(=O)N2)c1 238493496 573715491 /nfs/dbraw/zinc/71/54/91/573715491.db2.gz LUSFEXPGRKOUEI-VIFPVBQESA-N 0 0 192.218 0.578 10 0 ACAERN Cc1nc2c(N)n[nH]c2s1 238492226 573715525 /nfs/dbraw/zinc/71/55/25/573715525.db2.gz ZLCQKEMKXCJGCK-UHFFFAOYSA-N 0 0 154.198 0.910 10 0 ACAERN Cc1cc2c(cc1F)N(N)CC(=O)N2 108269476 573715536 /nfs/dbraw/zinc/71/55/36/573715536.db2.gz JXAKLUZWRVZMBT-UHFFFAOYSA-N 0 0 195.197 0.766 10 0 ACAERN O=C1[C@H]2CC[C@@H]1COC2 144700879 573731161 /nfs/dbraw/zinc/73/11/61/573731161.db2.gz YDTXLGSQUMWYOK-OLQVQODUSA-N 0 0 126.155 0.612 10 0 ACAERN CCCn1nncc1[C@@H]1COC[C@H]1O 687965558 573731163 /nfs/dbraw/zinc/73/11/63/573731163.db2.gz HLQPGZCAGLARFK-IONNQARKSA-N 0 0 197.238 0.163 10 0 ACAERN C[C@@H]1CCC[C@@]1(O)Cc1ncnn1C 83973092 573731166 /nfs/dbraw/zinc/73/11/66/573731166.db2.gz FPBLGZHHVDQYTK-PSASIEDQSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H]1CCC[C@]1(O)Cc1ncnn1C 83973089 573731178 /nfs/dbraw/zinc/73/11/78/573731178.db2.gz FPBLGZHHVDQYTK-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)Cc1ncnn1C 83973508 573731193 /nfs/dbraw/zinc/73/11/93/573731193.db2.gz JLGFDKIGFSENGV-RNFRBKRXSA-N 0 0 179.223 0.583 10 0 ACAERN CC(=O)Cc1ncnn1C(C)C 83992737 573731203 /nfs/dbraw/zinc/73/12/03/573731203.db2.gz REBOZKALQFIHAZ-UHFFFAOYSA-N 0 0 167.212 0.991 10 0 ACAERN NCc1nnc(C2CCOCC2)s1 83983904 573731851 /nfs/dbraw/zinc/73/18/51/573731851.db2.gz WCOIYCKZCGEQGI-UHFFFAOYSA-N 0 0 199.279 0.891 10 0 ACAERN Cc1nccc([C@@H]2C[C@H](O)CCO2)n1 124974022 573731232 /nfs/dbraw/zinc/73/12/32/573731232.db2.gz CSXVACJUCKSMII-SCZZXKLOSA-N 0 0 194.234 0.997 10 0 ACAERN O[C@@H]1CCC[C@H](n2nccn2)C1 108286571 573731235 /nfs/dbraw/zinc/73/12/35/573731235.db2.gz JENDBKYQYIKTFN-JGVFFNPUSA-N 0 0 167.212 0.754 10 0 ACAERN Cc1cnc2c(n1)NCCN2 238488402 573731247 /nfs/dbraw/zinc/73/12/47/573731247.db2.gz GSKMKCHEBFSLNO-UHFFFAOYSA-N 0 0 150.185 0.622 10 0 ACAERN Cn1ncnc1C[C@H](O)c1ccoc1 83972900 573731268 /nfs/dbraw/zinc/73/12/68/573731268.db2.gz MBQHFUXBWWRACX-QMMMGPOBSA-N 0 0 193.206 0.684 10 0 ACAERN Cn1ncnc1C[C@@H]1CC[C@H](O)C1 83976488 573731274 /nfs/dbraw/zinc/73/12/74/573731274.db2.gz FYFMUKYZYKRKRI-SFYZADRCSA-N 0 0 181.239 0.519 10 0 ACAERN CC(C)n1ncnc1CC(N)=S 83978471 573731296 /nfs/dbraw/zinc/73/12/96/573731296.db2.gz WGLSXBJQJNCKTA-UHFFFAOYSA-N 0 0 184.268 0.688 10 0 ACAERN CCn1ncnc1CC(C)=O 83992731 573731314 /nfs/dbraw/zinc/73/13/14/573731314.db2.gz VCSSKPALHBPRIP-UHFFFAOYSA-N 0 0 153.185 0.430 10 0 ACAERN Cc1ccc(N(C)CO)o1 258895389 573731315 /nfs/dbraw/zinc/73/13/15/573731315.db2.gz KBXBLFIMEXJNAF-UHFFFAOYSA-N 0 0 141.170 0.974 10 0 ACAERN Nc1onc2c1C[C@@H](CO)CC2 108287016 573731335 /nfs/dbraw/zinc/73/13/35/573731335.db2.gz LGAYUTMQIATTBM-YFKPBYRVSA-N 0 0 168.196 0.354 10 0 ACAERN CC(C)n1ncnc1C[C@@H](C)O 83992241 573731336 /nfs/dbraw/zinc/73/13/36/573731336.db2.gz TURIYYAEDXLYKC-SSDOTTSWSA-N 0 0 169.228 0.782 10 0 ACAERN O=C1CC[C@]2(CCCC23OCCO3)N1 223380597 573731358 /nfs/dbraw/zinc/73/13/58/573731358.db2.gz KXLMKRCPCCLJRW-VIFPVBQESA-N 0 0 197.234 0.562 10 0 ACAERN Cc1[nH]c(=S)nc2c1[nH]c(=O)n2C 238488030 573731380 /nfs/dbraw/zinc/73/13/80/573731380.db2.gz NSZNDMBSMBITIK-UHFFFAOYSA-N 0 0 196.235 0.628 10 0 ACAERN CCn1ncnc1C[C@H](O)CCOC 83993065 573731391 /nfs/dbraw/zinc/73/13/91/573731391.db2.gz VMCXPRRQTOCKKT-MRVPVSSYSA-N 0 0 199.254 0.238 10 0 ACAERN C[C@@]12C[C@H](O)[C@@H](C1)[C@@H]1COC(=O)[C@H]12 144783557 573731397 /nfs/dbraw/zinc/73/13/97/573731397.db2.gz MZZPONWTXFVEMW-RPLNLOMXSA-N 0 0 182.219 0.566 10 0 ACAERN Cc1cc(C)c([C@H]2CC(=O)NC2=O)[nH]1 238487669 573731402 /nfs/dbraw/zinc/73/14/02/573731402.db2.gz LDVUKGGYFNUFML-SSDOTTSWSA-N 0 0 192.218 0.762 10 0 ACAERN C[C@@H]1CCO[C@@H]1c1nc(N)no1 124975064 573731426 /nfs/dbraw/zinc/73/14/26/573731426.db2.gz PKCPVHUPMNUDOA-UHNVWZDZSA-N 0 0 169.184 0.749 10 0 ACAERN CCO[C@@H](C)CNC(=O)N1CCC1 308426728 573731456 /nfs/dbraw/zinc/73/14/56/573731456.db2.gz RPLIAHSOOIJPEM-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN CO[C@@H]1CC[C@@H](CO)CO1 144731429 573731474 /nfs/dbraw/zinc/73/14/74/573731474.db2.gz RBDVMBCBAOKINI-BQBZGAKWSA-N 0 0 146.186 0.378 10 0 ACAERN C[C@H]1CO[C@H]2CC(=O)C[C@@H]1O2 238488212 573731475 /nfs/dbraw/zinc/73/14/75/573731475.db2.gz DXUVEDKKCVVSCC-APQOSEDMSA-N 0 0 156.181 0.727 10 0 ACAERN NN[C@@H](C1CC1)[C@H]1CCCCO1 97747868 573731478 /nfs/dbraw/zinc/73/14/78/573731478.db2.gz JDNARMZWEFOSCZ-BDAKNGLRSA-N 0 0 170.256 0.797 10 0 ACAERN Cc1cc(=O)[nH]c2c(N)cnn12 238488639 573731479 /nfs/dbraw/zinc/73/14/79/573731479.db2.gz JHBHTNZWDSOQFI-UHFFFAOYSA-N 0 0 164.168 0.326 10 0 ACAERN CNc1nncc(Cl)c1N 144782608 573731501 /nfs/dbraw/zinc/73/15/01/573731501.db2.gz QFVOMNBOZJBCSU-UHFFFAOYSA-N 0 0 158.592 0.754 10 0 ACAERN CC(C)[C@@H](O)Cc1ncnn1C 83972821 573731514 /nfs/dbraw/zinc/73/15/14/573731514.db2.gz BWGXTMNETJWRRN-ZETCQYMHSA-N 0 0 169.228 0.375 10 0 ACAERN NC1=NC(=O)N[C@]12CCCSC2 87007218 573731519 /nfs/dbraw/zinc/73/15/19/573731519.db2.gz KWETVXTVCMRJBC-ZETCQYMHSA-N 0 0 185.252 0.542 10 0 ACAERN C[C@H]1C[C@@H](C)CO[C@@H]1O 238488008 573731529 /nfs/dbraw/zinc/73/15/29/573731529.db2.gz VLPNDZXIYIIYHM-VQVTYTSYSA-N 0 0 130.187 0.997 10 0 ACAERN CC[N@@H+]1CCC[C@H](c2noc(N)n2)C1 258110497 573731535 /nfs/dbraw/zinc/73/15/35/573731535.db2.gz SSEKPJSRHGXXSJ-ZETCQYMHSA-N 0 0 196.254 0.851 10 0 ACAERN Cn1ncnc1C[C@H](O)C1CCC1 83973633 573731539 /nfs/dbraw/zinc/73/15/39/573731539.db2.gz ORQFWMPYSWFIHT-QMMMGPOBSA-N 0 0 181.239 0.519 10 0 ACAERN C[NH2+]C[C@H](C(=O)[O-])[C@@H]1CCSC1 258110106 573731564 /nfs/dbraw/zinc/73/15/64/573731564.db2.gz KTSRBMIMSWHPFW-RQJHMYQMSA-N 0 0 189.280 0.660 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Cc1ncnn1C 83973503 573731568 /nfs/dbraw/zinc/73/15/68/573731568.db2.gz JLGFDKIGFSENGV-RQJHMYQMSA-N 0 0 179.223 0.583 10 0 ACAERN COC(=O)C[C@H](O)CNc1cc[nH]c1 258894701 573731575 /nfs/dbraw/zinc/73/15/75/573731575.db2.gz XEQDYWLTGCYETM-QMMMGPOBSA-N 0 0 198.222 0.351 10 0 ACAERN Cn1ncnc1CC1=C[C@H](O)CC1 83976555 573731581 /nfs/dbraw/zinc/73/15/81/573731581.db2.gz SEYDYSWDWFISEZ-MRVPVSSYSA-N 0 0 179.223 0.439 10 0 ACAERN OCCc1cc(O)c(F)cc1O 258112517 573731582 /nfs/dbraw/zinc/73/15/82/573731582.db2.gz ZDNUVXGKXUPBKQ-UHFFFAOYSA-N 0 0 172.155 0.772 10 0 ACAERN C[NH2+]C[C@@H](C(=O)[O-])[C@@H]1CCSC1 258110102 573731586 /nfs/dbraw/zinc/73/15/86/573731586.db2.gz KTSRBMIMSWHPFW-RNFRBKRXSA-N 0 0 189.280 0.660 10 0 ACAERN CC(C)[C@H](O)Cc1ncnn1C 83972819 573731611 /nfs/dbraw/zinc/73/16/11/573731611.db2.gz BWGXTMNETJWRRN-SSDOTTSWSA-N 0 0 169.228 0.375 10 0 ACAERN CC1(C)C[C@]2(CCO1)NC(=O)N=C2N 86994875 573731612 /nfs/dbraw/zinc/73/16/12/573731612.db2.gz TZDPDYCIFYUYJV-VIFPVBQESA-N 0 0 197.238 0.604 10 0 ACAERN NOCc1ccccc1C1=NCCO1 258111004 573731618 /nfs/dbraw/zinc/73/16/18/573731618.db2.gz PQAAXCFQEVARLD-UHFFFAOYSA-N 0 0 192.218 0.854 10 0 ACAERN CC[C@]1(C2CC2)NC(=O)N=C1N 86994460 573731619 /nfs/dbraw/zinc/73/16/19/573731619.db2.gz NXLKHRVWKPDYCU-MRVPVSSYSA-N 0 0 167.212 0.835 10 0 ACAERN C[C@]1(O)CCCC[C@H]1NC(N)=O 238488232 573731624 /nfs/dbraw/zinc/73/16/24/573731624.db2.gz XYUJQFIRYHZEPY-SVRRBLITSA-N 0 0 172.228 0.348 10 0 ACAERN CC(C)C[C@H]1NC(=O)N=C1N 86995230 573731625 /nfs/dbraw/zinc/73/16/25/573731625.db2.gz NKCHYCUPXBZKIP-RXMQYKEDSA-N 0 0 155.201 0.691 10 0 ACAERN Cn1ncnc1C[C@H]1CCC[C@H](O)C1 83976497 573731636 /nfs/dbraw/zinc/73/16/36/573731636.db2.gz IMRANFSLIUZAGF-IUCAKERBSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@H]1CCC[C@@]12NC(=O)N=C2N 86994400 573731640 /nfs/dbraw/zinc/73/16/40/573731640.db2.gz WRBUBAATTZYTLF-YLWLKBPMSA-N 0 0 167.212 0.835 10 0 ACAERN C[C@H]1CC[C@](O)(Cc2ncnn2C)C1 83973037 573731646 /nfs/dbraw/zinc/73/16/46/573731646.db2.gz MGFOEILWHIUDHH-WCBMZHEXSA-N 0 0 195.266 0.909 10 0 ACAERN C[C@H](O)CCc1ncnn1C 83974846 573731662 /nfs/dbraw/zinc/73/16/62/573731662.db2.gz UEKVHFVDXFAXLM-LURJTMIESA-N 0 0 155.201 0.129 10 0 ACAERN C[C@@H]1C(=O)CC[C@H]1Cc1ncnn1C 83976283 573731672 /nfs/dbraw/zinc/73/16/72/573731672.db2.gz GYVLHAVFHPSELS-YUMQZZPRSA-N 0 0 193.250 0.973 10 0 ACAERN Cn1ncnc1CC(=O)[C@@H]1CCCO1 83973458 573731705 /nfs/dbraw/zinc/73/17/05/573731705.db2.gz HLSODTWCFWAOBS-QMMMGPOBSA-N 0 0 195.222 0.106 10 0 ACAERN Cc1n[nH]c(C)c1[C@H]1NC(=O)N=C1N 87007191 573731722 /nfs/dbraw/zinc/73/17/22/573731722.db2.gz COPGWHAKRVIYRK-ZCFIWIBFSA-N 0 0 193.210 0.358 10 0 ACAERN C/C=C/[C@H](CO)CCO 238052360 573731743 /nfs/dbraw/zinc/73/17/43/573731743.db2.gz CHZXOIINZZQEPV-AIYRYJHASA-N 0 0 130.187 0.553 10 0 ACAERN CC(CO)(CO)C[N@@H+]1CC[C@H](F)C1 689910019 573731744 /nfs/dbraw/zinc/73/17/44/573731744.db2.gz TVNQRKMCOZHFNY-QMMMGPOBSA-N 0 0 191.246 0.021 10 0 ACAERN Cn1ncnc1CC(=O)c1ccco1 83973388 573731747 /nfs/dbraw/zinc/73/17/47/573731747.db2.gz LRQYMZFJKPMIHX-UHFFFAOYSA-N 0 0 191.190 0.834 10 0 ACAERN Cn1ncnc1C[C@H](O)C1CC1 83972896 573731771 /nfs/dbraw/zinc/73/17/71/573731771.db2.gz QSCLPWOTALWBOU-ZETCQYMHSA-N 0 0 167.212 0.129 10 0 ACAERN O=C(COCc1ncc[nH]1)C(F)F 308426502 573731782 /nfs/dbraw/zinc/73/17/82/573731782.db2.gz XGBGVUWDDCFPMK-UHFFFAOYSA-N 0 0 190.149 0.761 10 0 ACAERN CCc1[nH]c(=O)[nH]c(=O)c1CC 197591534 573731790 /nfs/dbraw/zinc/73/17/90/573731790.db2.gz ZCONZTNMGCNETE-UHFFFAOYSA-N 0 0 168.196 0.188 10 0 ACAERN Cn1ccnc1[C@@H](N)c1ccnn1C 122393760 573731818 /nfs/dbraw/zinc/73/18/18/573731818.db2.gz IUQORBUZLOFUKJ-QMMMGPOBSA-N 0 0 191.238 0.202 10 0 ACAERN CC(C)NC(=O)c1nccn1C 75907574 573731824 /nfs/dbraw/zinc/73/18/24/573731824.db2.gz NLJCMVRIIHUITD-UHFFFAOYSA-N 0 0 167.212 0.558 10 0 ACAERN CO[C@H](C)[C@@H]([NH3+])C1=S=CC(C)=N1 642818457 573731831 /nfs/dbraw/zinc/73/18/31/573731831.db2.gz IZSHCJAZLHIYCK-RNFRBKRXSA-N 0 0 186.280 0.120 10 0 ACAERN C[C@]1(c2cc(C(=O)[O-])n[nH]2)CC[NH2+]C1 258109897 573732625 /nfs/dbraw/zinc/73/26/25/573732625.db2.gz ORPQHYOSBVXQNM-VIFPVBQESA-N 0 0 195.222 0.359 10 0 ACAERN Cn1nccc1CC[C@@H]1COC[C@H]1O 687965985 573731862 /nfs/dbraw/zinc/73/18/62/573731862.db2.gz HPSOEPULVUWAMY-PSASIEDQSA-N 0 0 196.250 0.360 10 0 ACAERN O=Cc1nncc([C@H]2CCCCO2)n1 257851856 573731864 /nfs/dbraw/zinc/73/18/64/573731864.db2.gz PBUOTPXMXPHDOX-MRVPVSSYSA-N 0 0 193.206 0.926 10 0 ACAERN C[C@H]1C[C@H]1C(=O)Cc1ncnn1C 83973509 573731873 /nfs/dbraw/zinc/73/18/73/573731873.db2.gz JLGFDKIGFSENGV-NKWVEPMBSA-N 0 0 179.223 0.583 10 0 ACAERN CC(=O)C(F)CO 238052270 573731876 /nfs/dbraw/zinc/73/18/76/573731876.db2.gz JAWPSSCXGXVBBD-ONEGZZNKSA-N 0 0 106.096 0.738 10 0 ACAERN C[C@@H]1CONC(=O)O1 257852913 573731884 /nfs/dbraw/zinc/73/18/84/573731884.db2.gz SLHGGVANCHOYEE-GSVOUGTGSA-N 0 0 117.104 0.046 10 0 ACAERN C[C@H]1C[C@]2(CS1)NC(=O)N=C2N 86995199 573731915 /nfs/dbraw/zinc/73/19/15/573731915.db2.gz RYMPGETUKRTOSO-MHTLYPKNSA-N 0 0 185.252 0.541 10 0 ACAERN CC[C@@H](O)Cc1ncnn1C 83972946 573731925 /nfs/dbraw/zinc/73/19/25/573731925.db2.gz JUGIDFFCGLGERR-ZCFIWIBFSA-N 0 0 155.201 0.129 10 0 ACAERN CC[N@@H+]1CCC[C@@H](c2noc(N)n2)C1 258110496 573731944 /nfs/dbraw/zinc/73/19/44/573731944.db2.gz SSEKPJSRHGXXSJ-SSDOTTSWSA-N 0 0 196.254 0.851 10 0 ACAERN CCCn1nncc1[C@H]1COC[C@@H]1O 687965549 573731950 /nfs/dbraw/zinc/73/19/50/573731950.db2.gz HLQPGZCAGLARFK-APPZFPTMSA-N 0 0 197.238 0.163 10 0 ACAERN CC(C)(C)[C@@H]1NC(=O)N=C1N 87007590 573731958 /nfs/dbraw/zinc/73/19/58/573731958.db2.gz SMYXTZOELRRYDS-SCSAIBSYSA-N 0 0 155.201 0.691 10 0 ACAERN OCc1cc([C@H]2CCCOC2)n[nH]1 258417477 573731995 /nfs/dbraw/zinc/73/19/95/573731995.db2.gz DNUFPIANGGOSSC-ZETCQYMHSA-N 0 0 182.223 0.796 10 0 ACAERN CC(=O)C(Cl)(CCO)C(C)=O 238052261 573732015 /nfs/dbraw/zinc/73/20/15/573732015.db2.gz JVNNUVIIMPOVKM-UHFFFAOYSA-N 0 0 178.615 0.524 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@H]1c1cccnc1 83982420 573732022 /nfs/dbraw/zinc/73/20/22/573732022.db2.gz VIBYPKFGPUNBCQ-DTWKUNHWSA-N 0 0 192.218 0.612 10 0 ACAERN CCCC[C@@H]1NC(=O)N=C1N 86994965 573732026 /nfs/dbraw/zinc/73/20/26/573732026.db2.gz GMOYGRDWLCJXTC-YFKPBYRVSA-N 0 0 155.201 0.835 10 0 ACAERN Nc1nc(N)c2c(n1)CCS2 144797781 573732054 /nfs/dbraw/zinc/73/20/54/573732054.db2.gz CLVSYTFBYBZQHP-UHFFFAOYSA-N 0 0 168.225 0.289 10 0 ACAERN OCCCc1nnc2ccc(F)cn12 257852574 573732068 /nfs/dbraw/zinc/73/20/68/573732068.db2.gz PGUQHSNBTKRATL-UHFFFAOYSA-N 0 0 195.197 0.793 10 0 ACAERN OCCc1nncc(C(F)(F)F)n1 257851844 573732075 /nfs/dbraw/zinc/73/20/75/573732075.db2.gz PAYKRJBAJSIWEY-UHFFFAOYSA-N 0 0 193.128 0.425 10 0 ACAERN COCCCc1nc(CCO)co1 258110494 573732077 /nfs/dbraw/zinc/73/20/77/573732077.db2.gz SSBHHHUJPFNARI-UHFFFAOYSA-N 0 0 185.223 0.788 10 0 ACAERN C[C@@H]1[C@@H](O)CC[C@@H]1Cc1ncnn1C 83976546 573732080 /nfs/dbraw/zinc/73/20/80/573732080.db2.gz ADEJUILRENBLPF-YIZRAAEISA-N 0 0 195.266 0.765 10 0 ACAERN Cn1ncnc1CC(=O)[C@H]1CCCO1 83973460 573732087 /nfs/dbraw/zinc/73/20/87/573732087.db2.gz HLSODTWCFWAOBS-MRVPVSSYSA-N 0 0 195.222 0.106 10 0 ACAERN C[C@@H]1C[C@]2(CS1)NC(=O)N=C2N 86995196 573732098 /nfs/dbraw/zinc/73/20/98/573732098.db2.gz RYMPGETUKRTOSO-CLZZGJSISA-N 0 0 185.252 0.541 10 0 ACAERN CO[C@@H](O)CC(C)C 144750347 573732124 /nfs/dbraw/zinc/73/21/24/573732124.db2.gz GZOKBPPGHUGEHR-ZCFIWIBFSA-N 0 0 118.176 0.997 10 0 ACAERN CCC[C@@H]1NC(=O)N=C1N 87007069 573732153 /nfs/dbraw/zinc/73/21/53/573732153.db2.gz POTJHDDRUYBCBU-BYPYZUCNSA-N 0 0 141.174 0.445 10 0 ACAERN COCCc1nc2c(N)cccn2n1 258110299 573732197 /nfs/dbraw/zinc/73/21/97/573732197.db2.gz YBCPUELTTVVSHO-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN C[C@@]1(CO)COC(N2CCCCC2)=N1 238489402 573732204 /nfs/dbraw/zinc/73/22/04/573732204.db2.gz VYKBORUAYNABCY-SNVBAGLBSA-N 0 0 198.266 0.610 10 0 ACAERN CC1[C@H](O)CCCC[C@H]1O 144839700 573732213 /nfs/dbraw/zinc/73/22/13/573732213.db2.gz YJLDMKCKDOVGCP-HTQZYQBOSA-N 0 0 144.214 0.918 10 0 ACAERN CN(C)c1ccc(O)c(CO)c1 258112631 573732232 /nfs/dbraw/zinc/73/22/32/573732232.db2.gz ZDZXNXQNAFLWOY-UHFFFAOYSA-N 0 0 167.208 0.951 10 0 ACAERN Cn1c([C@@H]2CCCOC2)c(N)[nH]c1=O 87008876 573732234 /nfs/dbraw/zinc/73/22/34/573732234.db2.gz BWOHUAGYNWRTEW-RNFRBKRXSA-N 0 0 197.238 0.414 10 0 ACAERN COC(=O)c1cc(C(C)=O)on1 108287680 573732242 /nfs/dbraw/zinc/73/22/42/573732242.db2.gz ZDTXSJIHDVYLSC-UHFFFAOYSA-N 0 0 169.136 0.664 10 0 ACAERN Cn1ncnc1CC(=O)C(C)(C)C 83973331 573732244 /nfs/dbraw/zinc/73/22/44/573732244.db2.gz DDHYIOKIANIVCY-UHFFFAOYSA-N 0 0 181.239 0.973 10 0 ACAERN CCCn1cc(N)[nH]c1=O 87008361 573732247 /nfs/dbraw/zinc/73/22/47/573732247.db2.gz XDLOQOGJADAVAY-UHFFFAOYSA-N 0 0 141.174 0.189 10 0 ACAERN C[C@]1(O)CCC[C@@]12CCCNC2=O 238489031 573732252 /nfs/dbraw/zinc/73/22/52/573732252.db2.gz FHDIEWOXCDRLRI-UWVGGRQHSA-N 0 0 183.251 0.818 10 0 ACAERN O=Cc1cccn2nc(CCO)nc12 258110246 573732269 /nfs/dbraw/zinc/73/22/69/573732269.db2.gz YAJBZJKVEPCVES-UHFFFAOYSA-N 0 0 191.190 0.077 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1c1cccnc1 87009207 573732276 /nfs/dbraw/zinc/73/22/76/573732276.db2.gz JNONXZAMXYGENW-SSDOTTSWSA-N 0 0 190.206 0.545 10 0 ACAERN NC1=NC(=O)N[C@H]1c1cccc(O)c1 86994783 573732283 /nfs/dbraw/zinc/73/22/83/573732283.db2.gz RBRDXFYDXFYGCN-ZETCQYMHSA-N 0 0 191.190 0.723 10 0 ACAERN CCC(=O)Cc1ncnn1C 83973321 573732291 /nfs/dbraw/zinc/73/22/91/573732291.db2.gz KSOWYROFBRPUOQ-UHFFFAOYSA-N 0 0 153.185 0.337 10 0 ACAERN CCCN1C(=O)N=C(N)[C@]12CCOC2 87008469 573732305 /nfs/dbraw/zinc/73/23/05/573732305.db2.gz SHVFMECKKMADAQ-SECBINFHSA-N 0 0 197.238 0.558 10 0 ACAERN Cn1ncnc1CCCCO 83976485 573732308 /nfs/dbraw/zinc/73/23/08/573732308.db2.gz QEQFYZNMAHKNCB-UHFFFAOYSA-N 0 0 155.201 0.130 10 0 ACAERN Cn1c(=NN)[nH]c2c(O)cccc21 258111974 573732312 /nfs/dbraw/zinc/73/23/12/573732312.db2.gz JMFOHCOLTDHWRE-UHFFFAOYSA-N 0 0 178.195 0.565 10 0 ACAERN Cn1c([C@H]2CCCOC2)c(N)[nH]c1=O 87008880 573732314 /nfs/dbraw/zinc/73/23/14/573732314.db2.gz BWOHUAGYNWRTEW-NKWVEPMBSA-N 0 0 197.238 0.414 10 0 ACAERN Cc1cc(CO)ccc1NN 238489473 573732330 /nfs/dbraw/zinc/73/23/30/573732330.db2.gz URSNOUNKJFGGJS-UHFFFAOYSA-N 0 0 152.197 0.773 10 0 ACAERN CSCCc1c(N)[nH]c(=O)n1C 87009156 573732343 /nfs/dbraw/zinc/73/23/43/573732343.db2.gz OLBFRPQLUWSEGQ-YFKPBYRVSA-N 0 0 187.268 0.531 10 0 ACAERN C/C=C1/[C@@H](O)C=C[C@H]1CCO 223397280 573732345 /nfs/dbraw/zinc/73/23/45/573732345.db2.gz YVUIVTMLGJYYJQ-WHZSQGQPSA-N 0 0 154.209 0.862 10 0 ACAERN CC(C)(C)[NH2+]C[C@@H](O)CCC(=O)[O-] 258895472 573732348 /nfs/dbraw/zinc/73/23/48/573732348.db2.gz FYZYETBMXQSPAS-ZETCQYMHSA-N 0 0 189.255 0.600 10 0 ACAERN O=C1COC(=O)N(C2CC2)C1 258109723 573732354 /nfs/dbraw/zinc/73/23/54/573732354.db2.gz YXBBEODWSLPNSK-UHFFFAOYSA-N 0 0 155.153 0.170 10 0 ACAERN OCc1cnc([C@@H]2CCCCN2)o1 258111016 573732357 /nfs/dbraw/zinc/73/23/57/573732357.db2.gz OCGHNTWYNDSFGH-QMMMGPOBSA-N 0 0 182.223 0.982 10 0 ACAERN C[C@]1(O)CCC[C@@H](O)[C@@]1(C)O 238488698 573732364 /nfs/dbraw/zinc/73/23/64/573732364.db2.gz XRBLTZNJIIIPCQ-GJMOJQLCSA-N 0 0 160.213 0.033 10 0 ACAERN Cc1[nH]c2nc(N)[nH]c(=O)c2c1C 238489170 573732386 /nfs/dbraw/zinc/73/23/86/573732386.db2.gz XTIJKHRKXIGRNN-UHFFFAOYSA-N 0 0 178.195 0.450 10 0 ACAERN Cn1ncnc1C[C@@H](O)C1CCC1 83973635 573732389 /nfs/dbraw/zinc/73/23/89/573732389.db2.gz ORQFWMPYSWFIHT-MRVPVSSYSA-N 0 0 181.239 0.519 10 0 ACAERN Cn1ncnc1C[C@H]1CC[C@H](O)C1 83976490 573732397 /nfs/dbraw/zinc/73/23/97/573732397.db2.gz FYFMUKYZYKRKRI-YUMQZZPRSA-N 0 0 181.239 0.519 10 0 ACAERN CC(C)(C)[NH2+]C[C@H](O)CCC(=O)[O-] 258895468 573732406 /nfs/dbraw/zinc/73/24/06/573732406.db2.gz FYZYETBMXQSPAS-SSDOTTSWSA-N 0 0 189.255 0.600 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cc(F)ccc1CO 238488943 573732421 /nfs/dbraw/zinc/73/24/21/573732421.db2.gz LJIMCUAFAQARII-WKEGUHRASA-N 0 0 199.225 0.699 10 0 ACAERN C[C@H]1C[C@]2(CCO1)C(N)=NC(=O)N2C 87009113 573732426 /nfs/dbraw/zinc/73/24/26/573732426.db2.gz SKNQVAPXTVVRGM-IMTBSYHQSA-N 0 0 197.238 0.347 10 0 ACAERN C[C@H]1SCCC[C@@]12NC(=O)N=C2N 87007260 573732433 /nfs/dbraw/zinc/73/24/33/573732433.db2.gz BKGUTDBJRQUGMH-SVGQVSJJSA-N 0 0 199.279 0.931 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1Cc1ncnn1C 83976284 573732438 /nfs/dbraw/zinc/73/24/38/573732438.db2.gz GYVLHAVFHPSELS-HTQZYQBOSA-N 0 0 193.250 0.973 10 0 ACAERN Cn1ncnc1C[C@H]1CC[C@@H](O)C1 83976492 573732457 /nfs/dbraw/zinc/73/24/57/573732457.db2.gz FYFMUKYZYKRKRI-JGVFFNPUSA-N 0 0 181.239 0.519 10 0 ACAERN NN[C@@H](C1CC1)[C@@H]1CCCCO1 97747867 573732497 /nfs/dbraw/zinc/73/24/97/573732497.db2.gz JDNARMZWEFOSCZ-IUCAKERBSA-N 0 0 170.256 0.797 10 0 ACAERN C[C@@H]1C[N@H+](C)[C@H](CC(=O)[O-])CO1 108290339 573732508 /nfs/dbraw/zinc/73/25/08/573732508.db2.gz NACQOWPKMKEHSB-RNFRBKRXSA-N 0 0 173.212 0.180 10 0 ACAERN Cc1ccn(Cc2ncnn2C)n1 83976170 573732512 /nfs/dbraw/zinc/73/25/12/573732512.db2.gz FFABDMXOEGQYGQ-UHFFFAOYSA-N 0 0 177.211 0.368 10 0 ACAERN Cc1nn(C)c(C)c1[C@H](NN)C1CC1 97747869 573732520 /nfs/dbraw/zinc/73/25/20/573732520.db2.gz HULVCFMNSPKLEJ-SNVBAGLBSA-N 0 0 194.282 0.951 10 0 ACAERN COCC[C@]1(C)NC(=O)N=C1N 87007195 573732522 /nfs/dbraw/zinc/73/25/22/573732522.db2.gz QVCBBZZBLQHHTE-ZETCQYMHSA-N 0 0 171.200 0.072 10 0 ACAERN [NH3+][C@@H]1C[C@H](C(=O)[O-])[C@H]2CCC[C@@H]21 108287960 573732523 /nfs/dbraw/zinc/73/25/23/573732523.db2.gz RBHDTRPGYFOOEM-DKXJUACHSA-N 0 0 169.224 0.835 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CC[C@H]1c1cccnc1 83982418 573732526 /nfs/dbraw/zinc/73/25/26/573732526.db2.gz VIBYPKFGPUNBCQ-IUCAKERBSA-N 0 0 192.218 0.612 10 0 ACAERN Nc1cc(N)n(-c2nccs2)n1 124985443 573732529 /nfs/dbraw/zinc/73/25/29/573732529.db2.gz XVZDALWMOGHXDN-UHFFFAOYSA-N 0 0 181.224 0.493 10 0 ACAERN Cn1ncnc1C[C@H](O)C(C)(C)C 83972970 573732538 /nfs/dbraw/zinc/73/25/38/573732538.db2.gz WDUMQRVTGOSOLK-ZETCQYMHSA-N 0 0 183.255 0.765 10 0 ACAERN COCC[C@@]1(C)NC(=O)N=C1N 87007198 573732542 /nfs/dbraw/zinc/73/25/42/573732542.db2.gz QVCBBZZBLQHHTE-SSDOTTSWSA-N 0 0 171.200 0.072 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H](O)Cc1ncnn1C 83973727 573732553 /nfs/dbraw/zinc/73/25/53/573732553.db2.gz DPGCIXRUZHLRKG-GJMOJQLCSA-N 0 0 181.239 0.375 10 0 ACAERN c1nc([C@H]2CSCCN2)n[nH]1 108288814 573732562 /nfs/dbraw/zinc/73/25/62/573732562.db2.gz IYIVTGXTFXQRLB-RXMQYKEDSA-N 0 0 170.241 0.182 10 0 ACAERN C[NH+]1CCC(c2coc(CN)n2)CC1 258111942 573732566 /nfs/dbraw/zinc/73/25/66/573732566.db2.gz OTPWHPBBMYXAGZ-UHFFFAOYSA-N 0 0 195.266 0.943 10 0 ACAERN C[C@H]1CSC(=S)N(C)[C@H]1O 238489872 573732567 /nfs/dbraw/zinc/73/25/67/573732567.db2.gz GXQUCNBPNKAGET-WHFBIAKZSA-N 0 0 177.294 0.904 10 0 ACAERN Cn1ncnc1C[C@@H]1CCC(=O)C1 83976257 573732572 /nfs/dbraw/zinc/73/25/72/573732572.db2.gz DEJZDGKEVSHHJY-SSDOTTSWSA-N 0 0 179.223 0.727 10 0 ACAERN Cn1c(=O)oc2cc(N)cc(F)c21 143287013 573739668 /nfs/dbraw/zinc/73/96/68/573739668.db2.gz FZDKJXOUPAIHMK-UHFFFAOYSA-N 0 0 182.154 0.853 10 0 ACAERN O=Cc1ccc2n1CCS(=O)(=O)C2 258102114 573739677 /nfs/dbraw/zinc/73/96/77/573739677.db2.gz YAIBPFFKMQDHTM-UHFFFAOYSA-N 0 0 199.231 0.229 10 0 ACAERN CC[C@@H](O)[C@H](O)C1CC1 143289631 573739086 /nfs/dbraw/zinc/73/90/86/573739086.db2.gz KGMLYPNLEPQUSW-RNFRBKRXSA-N 0 0 130.187 0.528 10 0 ACAERN O=C1CC[C@H](COC(=O)C(F)F)N1 308427746 573739090 /nfs/dbraw/zinc/73/90/90/573739090.db2.gz YDWJTSBJOIGGPV-SCSAIBSYSA-N 0 0 193.149 0.073 10 0 ACAERN C[C@@H](C[NH2+]CCc1cc[nH]c1)C(=O)[O-] 258899082 573739092 /nfs/dbraw/zinc/73/90/92/573739092.db2.gz NWNPXVMYDVKREQ-QMMMGPOBSA-N 0 0 196.250 0.868 10 0 ACAERN CC(=O)O[C@@H]1[C@H]2CC[C@@H]1C(=O)C2 238075610 573739102 /nfs/dbraw/zinc/73/91/02/573739102.db2.gz NPMSPJKNJIPZHZ-LKEWCRSYSA-N 0 0 168.192 0.917 10 0 ACAERN C/C=C1\C(=O)OCC[C@H]1CCO 238075559 573739154 /nfs/dbraw/zinc/73/91/54/573739154.db2.gz QAFOMHKCGGXHGV-HXKOGWRKSA-N 0 0 170.208 0.878 10 0 ACAERN CCN(C[C@H](C)O)C(=O)C(C)(F)F 308428260 573739186 /nfs/dbraw/zinc/73/91/86/573739186.db2.gz SCMZNWIYWKSEFM-LURJTMIESA-N 0 0 195.209 0.871 10 0 ACAERN COc1ccc2c(c1)[nH]c(=NN)n2C 75948900 573739227 /nfs/dbraw/zinc/73/92/27/573739227.db2.gz JBNBSRLRSPRCST-UHFFFAOYSA-N 0 0 192.222 0.868 10 0 ACAERN C[C@@H]1CN[C@H](C(F)(F)F)C(=O)N1 108294273 573739262 /nfs/dbraw/zinc/73/92/62/573739262.db2.gz NHZRWIWTSWFGQX-DMTCNVIQSA-N 0 0 182.145 0.025 10 0 ACAERN C[C@H]1CNC(=O)[C@@H](C(F)(F)F)N1 108294288 573739290 /nfs/dbraw/zinc/73/92/90/573739290.db2.gz QCZLHJPSYRUQKD-IMJSIDKUSA-N 0 0 182.145 0.025 10 0 ACAERN CCN1C(=O)N=C(N)[C@]1(C)COC 87009986 573739294 /nfs/dbraw/zinc/73/92/94/573739294.db2.gz QJGNJXYXMBIABU-QMMMGPOBSA-N 0 0 185.227 0.414 10 0 ACAERN COc1cnn(C)c1[C@@]1(O)CCOC1 122429410 573739295 /nfs/dbraw/zinc/73/92/95/573739295.db2.gz QCOOTVNDIQXVIM-SECBINFHSA-N 0 0 198.222 0.037 10 0 ACAERN C[N@@H+]1CC2(CCOCC2)C[C@H]1C(=O)[O-] 257858918 573739315 /nfs/dbraw/zinc/73/93/15/573739315.db2.gz OHAKZTQELCJSSD-QMMMGPOBSA-N 0 0 199.250 0.572 10 0 ACAERN CC[C@H](O)C(=O)NCc1ccoc1 308428420 573739331 /nfs/dbraw/zinc/73/93/31/573739331.db2.gz SFBGKLJFHAKPPZ-QMMMGPOBSA-N 0 0 183.207 0.667 10 0 ACAERN CC[NH2+]Cc1cc(C(=O)[O-])ns1 257858660 573739348 /nfs/dbraw/zinc/73/93/48/573739348.db2.gz BHZIRKFWEHGZFG-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN CC[C@@H]1C(N)=NC(=O)N1CC 87009592 573739354 /nfs/dbraw/zinc/73/93/54/573739354.db2.gz PMESLTOJDFINGF-RXMQYKEDSA-N 0 0 155.201 0.787 10 0 ACAERN Cn1nc(CO)c2c1CC[C@H]2F 258420083 573739361 /nfs/dbraw/zinc/73/93/61/573739361.db2.gz BWVFKGVGLJGFQT-RXMQYKEDSA-N 0 0 170.187 0.869 10 0 ACAERN C[C@H]1CN[C@H](C(F)(F)F)C(=O)N1 108294275 573739381 /nfs/dbraw/zinc/73/93/81/573739381.db2.gz NHZRWIWTSWFGQX-IMJSIDKUSA-N 0 0 182.145 0.025 10 0 ACAERN COC(=O)[C@](C)(O)c1[nH]c(C)nc1C 259619385 573739390 /nfs/dbraw/zinc/73/93/90/573739390.db2.gz HUMHMPFUCMOHIA-SECBINFHSA-N 0 0 198.222 0.407 10 0 ACAERN CC[C@H](Cc1c(C)nn(C)c1C)NN 126908192 573739414 /nfs/dbraw/zinc/73/94/14/573739414.db2.gz QAOCIMDKZGSSCT-SECBINFHSA-N 0 0 196.298 0.821 10 0 ACAERN CCN1C(=O)N=C(N)[C@H]1C1CC1 87009965 573739415 /nfs/dbraw/zinc/73/94/15/573739415.db2.gz PHFZELYWQWYWPB-ZCFIWIBFSA-N 0 0 167.212 0.787 10 0 ACAERN CCOC(=N)COCCO 143285376 573739416 /nfs/dbraw/zinc/73/94/16/573739416.db2.gz DTXAVPUJFHXAJZ-UHFFFAOYSA-N 0 0 147.174 0.009 10 0 ACAERN COc1ccc2c(c1)[nH]c(=NN)n2N 75948865 573739432 /nfs/dbraw/zinc/73/94/32/573739432.db2.gz XQCRFJBOWYLALW-UHFFFAOYSA-N 0 0 193.210 0.044 10 0 ACAERN Nc1cccc(C[C@]2(O)CCOC2)c1 257859157 573739456 /nfs/dbraw/zinc/73/94/56/573739456.db2.gz QNWLJWDBONNLDT-LLVKDONJSA-N 0 0 193.246 0.963 10 0 ACAERN CCOc1c[nH]c(C=O)cc1=O 258419999 573739476 /nfs/dbraw/zinc/73/94/76/573739476.db2.gz BWIGFNHIWFIWBB-UHFFFAOYSA-N 0 0 167.164 0.998 10 0 ACAERN O=c1[nH]c2cccc(F)c2n1CCO 75946316 573739480 /nfs/dbraw/zinc/73/94/80/573739480.db2.gz OMFHRRWCCAPBDT-UHFFFAOYSA-N 0 0 196.181 0.461 10 0 ACAERN OCc1cc(C[C@@H]2CCOC2)on1 258420571 573739500 /nfs/dbraw/zinc/73/95/00/573739500.db2.gz DVFZPPFAIKIPCC-ZETCQYMHSA-N 0 0 183.207 0.746 10 0 ACAERN CO[C@@H]1C[N@@H+](/C=C\C(=O)[O-])CC[C@H]1C 308428252 573739501 /nfs/dbraw/zinc/73/95/01/573739501.db2.gz ALFVPJSPYBRFFF-FXFQRMSGSA-N 0 0 199.250 0.942 10 0 ACAERN CNCc1nnc([C@H]2OCC[C@H]2C)o1 125010598 573739510 /nfs/dbraw/zinc/73/95/10/573739510.db2.gz SWLHZORYBKKBAY-SVRRBLITSA-N 0 0 197.238 0.887 10 0 ACAERN COC[C@]1(C)C(N)=NC(=O)N1C(C)C 87010602 573739514 /nfs/dbraw/zinc/73/95/14/573739514.db2.gz PPXDMDLDXHSVPU-SECBINFHSA-N 0 0 199.254 0.802 10 0 ACAERN CC(=O)NC1=NC(C)(C)C[C@H]1O 238075572 573739543 /nfs/dbraw/zinc/73/95/43/573739543.db2.gz DFXOLZQCCHHAAB-ZCFIWIBFSA-N 0 0 170.212 0.064 10 0 ACAERN Cc1nccc(C2=NNC(=N)CC2)n1 125003569 573739544 /nfs/dbraw/zinc/73/95/44/573739544.db2.gz BQAFKOCBYHQDRD-UHFFFAOYSA-N 0 0 189.222 0.640 10 0 ACAERN CC(C)OC(=N)NC(=O)N(C)C 143271484 573739551 /nfs/dbraw/zinc/73/95/51/573739551.db2.gz AVORIYSSOFVWTB-UHFFFAOYSA-N 0 0 173.216 0.617 10 0 ACAERN O[C@@H]1CCCC[C@@]12CO2 223456606 573739568 /nfs/dbraw/zinc/73/95/68/573739568.db2.gz XTFFBIWKPKBODY-RNFRBKRXSA-N 0 0 128.171 0.690 10 0 ACAERN Cc1cc([C@H]([NH3+])C(=O)[O-])cc(O)c1F 258102890 573739578 /nfs/dbraw/zinc/73/95/78/573739578.db2.gz KQNJRHABCHXJDM-QMMMGPOBSA-N 0 0 199.181 0.924 10 0 ACAERN O=C([O-])C[C@@H]1CCNc2[nH+]ccn21 108293563 573739617 /nfs/dbraw/zinc/73/96/17/573739617.db2.gz NOFQMKXHRPHUJA-LURJTMIESA-N 0 0 181.195 0.715 10 0 ACAERN C[S@@](=O)c1ccnc(N)c1 238500232 573739633 /nfs/dbraw/zinc/73/96/33/573739633.db2.gz YWCQVQVWVTWFBG-SNVBAGLBSA-N 0 0 156.210 0.401 10 0 ACAERN O=c1[nH]c2cc(F)ccc2n1CCO 75946318 573739646 /nfs/dbraw/zinc/73/96/46/573739646.db2.gz XZVOSAGPVXGYGI-UHFFFAOYSA-N 0 0 196.181 0.461 10 0 ACAERN CC[C@H]1C(N)=NC(=O)N1CC 87009595 573739653 /nfs/dbraw/zinc/73/96/53/573739653.db2.gz PMESLTOJDFINGF-YFKPBYRVSA-N 0 0 155.201 0.787 10 0 ACAERN [NH3+]CC[C@H]1C[C@@H]1C(=O)[O-] 257861034 573744380 /nfs/dbraw/zinc/74/43/80/573744380.db2.gz VJKYXMYGVKDGTL-WHFBIAKZSA-N 0 0 129.159 0.056 10 0 ACAERN [NH3+]CC[C@@H]1C[C@@H]1C(=O)[O-] 257861033 573744386 /nfs/dbraw/zinc/74/43/86/573744386.db2.gz VJKYXMYGVKDGTL-UHNVWZDZSA-N 0 0 129.159 0.056 10 0 ACAERN C[S@@](=O)c1cnc(N)c(F)c1 238500520 573744418 /nfs/dbraw/zinc/74/44/18/573744418.db2.gz WZDWRKMXRLYHEO-LLVKDONJSA-N 0 0 174.200 0.540 10 0 ACAERN CONCCCSC 97989262 573744429 /nfs/dbraw/zinc/74/44/29/573744429.db2.gz AEKNCQDRRKBOQC-UHFFFAOYSA-N 0 0 135.232 0.891 10 0 ACAERN C/C=C/[C@H](N)C(=O)OCC 144882544 573744434 /nfs/dbraw/zinc/74/44/34/573744434.db2.gz MZQVQYYANVDDSP-QVQDZQDPSA-N 0 0 143.186 0.453 10 0 ACAERN C[C@H](O)CCN1C(=O)CCN1C1CC1 257861057 573744451 /nfs/dbraw/zinc/74/44/51/573744451.db2.gz OSIFQYPJTWRAGV-QMMMGPOBSA-N 0 0 198.266 0.369 10 0 ACAERN CC(C)[C@@H](O)CC[C@H](O)CO 122447092 573744452 /nfs/dbraw/zinc/74/44/52/573744452.db2.gz VGVARPMIBZAYKR-YUMQZZPRSA-N 0 0 162.229 0.137 10 0 ACAERN [NH3+][C@H](CNc1ccc[nH]1)CC(=O)[O-] 258903969 573744465 /nfs/dbraw/zinc/74/44/65/573744465.db2.gz LKGGCSDRXFYJFT-LURJTMIESA-N 0 0 183.211 0.229 10 0 ACAERN C[C@@]12C=C[C@@H](O)[C@@](C)(CC1=O)O2 238500574 573744475 /nfs/dbraw/zinc/74/44/75/573744475.db2.gz OBLNPAUZSYPIDP-FTLITQJKSA-N 0 0 168.192 0.424 10 0 ACAERN Cc1nc2ccc(N)cc2c(=O)n1N 238501593 573744483 /nfs/dbraw/zinc/74/44/83/573744483.db2.gz RONRELCTSZWHLA-UHFFFAOYSA-N 0 0 190.206 0.001 10 0 ACAERN C[C@@]12C=C[C@@H](O1)[C@@H](O)C(=O)C2 238500460 573744491 /nfs/dbraw/zinc/74/44/91/573744491.db2.gz ZCCMCGSTDORFMH-CSMHCCOUSA-N 0 0 154.165 0.034 10 0 ACAERN CCC[C@@H]1CC(=O)NO1 257861097 573744493 /nfs/dbraw/zinc/74/44/93/573744493.db2.gz VMGGEZNRMYKXBQ-RXMQYKEDSA-N 0 0 129.159 0.607 10 0 ACAERN CC(=O)NC1=NOC(C)(C)C1 238076066 573744519 /nfs/dbraw/zinc/74/45/19/573744519.db2.gz FAPQHOGYBJQOEG-UHFFFAOYSA-N 0 0 156.185 0.635 10 0 ACAERN CC(C)(C)[C@@H]1NC(=O)C[C@H]1C(N)=O 215344267 573744529 /nfs/dbraw/zinc/74/45/29/573744529.db2.gz CIYBFTRMRWWVGV-IYSWYEEDSA-N 0 0 184.239 0.023 10 0 ACAERN CNC(=O)N(C)CCCCO 238339159 573744540 /nfs/dbraw/zinc/74/45/40/573744540.db2.gz JAOPUPQWLUZQQZ-UHFFFAOYSA-N 0 0 160.217 0.030 10 0 ACAERN CC(=O)N[C@@]12C=CC=C[C@H]1OC(=O)C2 238062588 573744577 /nfs/dbraw/zinc/74/45/77/573744577.db2.gz LUVKGTPBRQRFEJ-PSASIEDQSA-N 0 0 193.202 0.303 10 0 ACAERN C[C@@H]1[NH2+]C[C@H]1[N-]C(=O)C(F)(F)F 144864793 573744648 /nfs/dbraw/zinc/74/46/48/573744648.db2.gz LOHMOYDNSULEAJ-IUYQGCFVSA-N 0 0 182.145 0.025 10 0 ACAERN NC(=O)[C@H]1C[C@@H](C2CCCC2)NC1=O 215348118 573744661 /nfs/dbraw/zinc/74/46/61/573744661.db2.gz WGBKOTHSVSXMLP-SFYZADRCSA-N 0 0 196.250 0.167 10 0 ACAERN CC(C)[C@@H]1CC(=O)N[C@H]1CCC(N)=O 215351630 573744711 /nfs/dbraw/zinc/74/47/11/573744711.db2.gz QJTMLCGPSHYVPY-YUMQZZPRSA-N 0 0 198.266 0.413 10 0 ACAERN C[C@@H]1N[C@@H](c2ccccc2)CNC1=O 108300925 573744726 /nfs/dbraw/zinc/74/47/26/573744726.db2.gz OXBYTBRVJKOUKG-WCBMZHEXSA-N 0 0 190.246 0.836 10 0 ACAERN O=C1NC[C@H](c2cccs2)NC1=O 258902491 573744755 /nfs/dbraw/zinc/74/47/55/573744755.db2.gz UYCZFLIPBSVQDA-RXMQYKEDSA-N 0 0 196.231 0.035 10 0 ACAERN COc1ccc(CON)c(F)c1O 258116050 573744760 /nfs/dbraw/zinc/74/47/60/573744760.db2.gz QCIIBHWJYPJITE-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN CC(C)[C@@H]1CC(=O)N[C@H]1CC(N)=O 215344496 573744800 /nfs/dbraw/zinc/74/48/00/573744800.db2.gz PEPQGIYQDBYYQC-BQBZGAKWSA-N 0 0 184.239 0.023 10 0 ACAERN CC(C)=CCN1CC[NH2+]C[C@@H]1C(=O)[O-] 84024173 573744802 /nfs/dbraw/zinc/74/48/02/573744802.db2.gz BQVOSDBISJMWOO-SECBINFHSA-N 0 0 198.266 0.311 10 0 ACAERN NC(=O)[C@@H]1C[C@@H](C2CCCC2)NC1=O 215348202 573744807 /nfs/dbraw/zinc/74/48/07/573744807.db2.gz WGBKOTHSVSXMLP-YUMQZZPRSA-N 0 0 196.250 0.167 10 0 ACAERN C[C@@]12C[C@H](O)[C@@H](C[C@@H]1O)C2 144853901 573744821 /nfs/dbraw/zinc/74/48/21/573744821.db2.gz RTVHCCKBNFLXHL-DKXJUACHSA-N 0 0 142.198 0.528 10 0 ACAERN NCC(=O)c1ccccc1NC(N)=O 108302798 573744829 /nfs/dbraw/zinc/74/48/29/573744829.db2.gz CNJSNRPZCSHXTH-UHFFFAOYSA-N 0 0 193.206 0.319 10 0 ACAERN CC(C)(C)C[C@H]1CNC(=O)[C@@H]1C(N)=O 215351020 573744862 /nfs/dbraw/zinc/74/48/62/573744862.db2.gz RUWFZNQDUMVUBJ-BQBZGAKWSA-N 0 0 198.266 0.270 10 0 ACAERN COCCOC[C@H]1OCC[C@@H]1CO 393560844 573744865 /nfs/dbraw/zinc/74/48/65/573744865.db2.gz AMVKPDQFVFUCQE-RKDXNWHRSA-N 0 0 190.239 0.047 10 0 ACAERN NC(=O)[C@@H]1C[C@H](C2CCCC2)NC1=O 215348242 573744870 /nfs/dbraw/zinc/74/48/70/573744870.db2.gz WGBKOTHSVSXMLP-JGVFFNPUSA-N 0 0 196.250 0.167 10 0 ACAERN CCC[C@@H](O)CC[C@@H](O)CO 122445625 573744873 /nfs/dbraw/zinc/74/48/73/573744873.db2.gz VBFWWJUPSKALGA-HTQZYQBOSA-N 0 0 162.229 0.281 10 0 ACAERN CCOC[C@H](O)CNc1ccncn1 308702837 573744876 /nfs/dbraw/zinc/74/48/76/573744876.db2.gz VOTWLRXIRXDELZ-MRVPVSSYSA-N 0 0 197.238 0.286 10 0 ACAERN Cn1cc(-c2nccnc2N)cn1 84026446 573744879 /nfs/dbraw/zinc/74/48/79/573744879.db2.gz LMNKNUFIKWUVEB-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC1=C(C)Nn2c(C)nnc2N1 238501869 573744881 /nfs/dbraw/zinc/74/48/81/573744881.db2.gz IBWUANOPZFLING-SCSAIBSYSA-N 0 0 165.200 0.625 10 0 ACAERN O=C(OCCO)C1=C[C@@H]2CCC[C@H]12 238708560 573744953 /nfs/dbraw/zinc/74/49/53/573744953.db2.gz HYVKIBLSBHGRJM-YUMQZZPRSA-N 0 0 182.219 0.878 10 0 ACAERN C[C@@]1(c2ccccc2)C(=O)CNC1=O 238501054 573744966 /nfs/dbraw/zinc/74/49/66/573744966.db2.gz NDGAXHHDCALLDO-LLVKDONJSA-N 0 0 189.214 0.643 10 0 ACAERN CC(C)C[C@H]1CC(=O)NC[C@@H]1C(N)=O 215351772 573744977 /nfs/dbraw/zinc/74/49/77/573744977.db2.gz IJYOJHLGMTYWHM-YUMQZZPRSA-N 0 0 198.266 0.270 10 0 ACAERN CN(C)NCC(=O)c1ccccc1 205909978 573745004 /nfs/dbraw/zinc/74/50/04/573745004.db2.gz VQRWNUZFLIWJGN-UHFFFAOYSA-N 0 0 178.235 0.936 10 0 ACAERN CCCS(=O)(=O)C(C)(C)CO 259174918 573745010 /nfs/dbraw/zinc/74/50/10/573745010.db2.gz WROCJULEBJRUMP-UHFFFAOYSA-N 0 0 180.269 0.582 10 0 ACAERN CC(=O)[C@H]1CCC[C@@](C)(O)O1 238075720 573745879 /nfs/dbraw/zinc/74/58/79/573745879.db2.gz VPKDWNALKWBTLX-SFYZADRCSA-N 0 0 158.197 0.853 10 0 ACAERN CC(C)(C)C[C@@H]1CNC(=O)[C@H]1C(N)=O 215351063 573745906 /nfs/dbraw/zinc/74/59/06/573745906.db2.gz RUWFZNQDUMVUBJ-RNFRBKRXSA-N 0 0 198.266 0.270 10 0 ACAERN CCc1nc(C)c([C@H]2COCCN2)[nH]1 257863772 573745911 /nfs/dbraw/zinc/74/59/11/573745911.db2.gz ROCVDHUIAOCSKG-MRVPVSSYSA-N 0 0 195.266 0.941 10 0 ACAERN C[C@@]12CC=C[C@@H](O1)[C@H](O)C(=O)C2 223485074 573745946 /nfs/dbraw/zinc/74/59/46/573745946.db2.gz ZNYCVQPIDFRRIM-HLTSFMKQSA-N 0 0 168.192 0.424 10 0 ACAERN O=C([O-])[C@H]1CNCC[N@@H+]1CC1CCC1 84023985 573745955 /nfs/dbraw/zinc/74/59/55/573745955.db2.gz SUSGTGZKARTWSO-SECBINFHSA-N 0 0 198.266 0.145 10 0 ACAERN Cc1cccc(S(=O)(=O)C=O)c1 259174541 573745980 /nfs/dbraw/zinc/74/59/80/573745980.db2.gz HWMDCKCUYSDGGP-UHFFFAOYSA-N 0 0 184.216 0.959 10 0 ACAERN CC(C)(CO)S(=O)(=O)C1CCC1 259175004 573745998 /nfs/dbraw/zinc/74/59/98/573745998.db2.gz WTFRVIJBLXZSPK-UHFFFAOYSA-N 0 0 192.280 0.725 10 0 ACAERN CCOC(=O)CCc1cn[nH]c1 146107990 573746020 /nfs/dbraw/zinc/74/60/20/573746020.db2.gz URELVRSFMFFBSB-UHFFFAOYSA-N 0 0 168.196 0.905 10 0 ACAERN Cc1ccc2c(c1)C[C@H](C(N)=O)O2 238501684 573746030 /nfs/dbraw/zinc/74/60/30/573746030.db2.gz MCQZPJJSIMASBW-SECBINFHSA-N 0 0 177.203 0.784 10 0 ACAERN CCNC(=O)C1=C(NC(C)=O)CCC1 223487428 573746050 /nfs/dbraw/zinc/74/60/50/573746050.db2.gz OUXBOHCWUVTXGF-UHFFFAOYSA-N 0 0 196.250 0.697 10 0 ACAERN O=C([O-])[C@@H]1CCC[N@H+]2CCC[C@H]2[C@@H]1O 257863558 573746056 /nfs/dbraw/zinc/74/60/56/573746056.db2.gz PDJBKWZUGHKAAK-HRDYMLBCSA-N 0 0 199.250 0.306 10 0 ACAERN 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/nfs/dbraw/zinc/75/48/59/573754859.db2.gz INXJHMAVGWBQOI-UHFFFAOYSA-N 0 0 143.186 0.318 10 0 ACAERN CC(=O)CCN1CCC1=O 108331129 573754862 /nfs/dbraw/zinc/75/48/62/573754862.db2.gz KFRYHTPQUOHAHX-UHFFFAOYSA-N 0 0 141.170 0.198 10 0 ACAERN CC[C@H](C)N1C(=O)COC[C@@H]1CO 259183187 573754868 /nfs/dbraw/zinc/75/48/68/573754868.db2.gz DOPSVCWAFTZUTI-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@]1([NH3+])CCO[P@@]1(=O)[O-] 238498418 573754869 /nfs/dbraw/zinc/75/48/69/573754869.db2.gz QPICHHMLJRXYEN-BYPYZUCNSA-N 0 0 151.102 0.267 10 0 ACAERN CCOCC1=NC(=O)C(C)C(=O)N1 84062621 573754881 /nfs/dbraw/zinc/75/48/81/573754881.db2.gz QODUUSOEUIBKMW-UHFFFAOYSA-N 0 0 184.195 0.320 10 0 ACAERN COC(=O)C[C@](C)(O)c1cnn(C)c1 259564966 573754883 /nfs/dbraw/zinc/75/48/83/573754883.db2.gz CRTYIYQRHJXULJ-VIFPVBQESA-N 0 0 198.222 0.191 10 0 ACAERN CC(=O)NC[C@H]1CC(Cl)=NO1 238098045 573754910 /nfs/dbraw/zinc/75/49/10/573754910.db2.gz BPSZFXQBVNHHFG-RXMQYKEDSA-N 0 0 176.603 0.464 10 0 ACAERN C[S@@](=O)c1cc(F)c(N)cn1 238498496 573754924 /nfs/dbraw/zinc/75/49/24/573754924.db2.gz RVWGDLVNSINDLB-LLVKDONJSA-N 0 0 174.200 0.540 10 0 ACAERN CC(=O)c1nc(C)cc(=O)[nH]1 108331297 573754928 /nfs/dbraw/zinc/75/49/28/573754928.db2.gz PGRFPMOINIOUHS-UHFFFAOYSA-N 0 0 152.153 0.693 10 0 ACAERN C[C@@H](NC(N)=O)c1ncc[nH]1 125035576 573754968 /nfs/dbraw/zinc/75/49/68/573754968.db2.gz XKAGGPXHGACNGR-SCSAIBSYSA-N 0 0 154.173 0.139 10 0 ACAERN CCOC[C@H](O)[C@H]1CCOC1 84063198 573754974 /nfs/dbraw/zinc/75/49/74/573754974.db2.gz LLDHUFGAPRZXHP-YUMQZZPRSA-N 0 0 160.213 0.420 10 0 ACAERN CC(=O)n1cc(C)[nH]c1=O 238080898 573754996 /nfs/dbraw/zinc/75/49/96/573754996.db2.gz GPYKHQZPJWTXKO-UHFFFAOYSA-N 0 0 140.142 0.145 10 0 ACAERN CC(=O)O[C@@]12CCC[C@@H](CC(=O)N1)C2 238080979 573755003 /nfs/dbraw/zinc/75/50/03/573755003.db2.gz GFZCSEHFTGCJRK-WCBMZHEXSA-N 0 0 197.234 0.956 10 0 ACAERN CCOCc1noc(C(C)=O)n1 84065268 573755013 /nfs/dbraw/zinc/75/50/13/573755013.db2.gz YVJLZTHSFHOTEZ-UHFFFAOYSA-N 0 0 170.168 0.809 10 0 ACAERN Cc1nc([S@@](C)=O)ccc1O 238499057 573755052 /nfs/dbraw/zinc/75/50/52/573755052.db2.gz SBPFOECOEWRDPJ-LLVKDONJSA-N 0 0 171.221 0.833 10 0 ACAERN Cc1c(N)nnn1-c1cccc(O)c1 257867353 573755858 /nfs/dbraw/zinc/75/58/58/573755858.db2.gz SIOMQVQEJUBJEE-UHFFFAOYSA-N 0 0 190.206 0.864 10 0 ACAERN Nc1cnc(F)nc1OCC1CC1 642818713 573755876 /nfs/dbraw/zinc/75/58/76/573755876.db2.gz FCPWWJSWBBGWEC-UHFFFAOYSA-N 0 0 182.178 0.754 10 0 ACAERN Cn1nc(C(=O)NC2CCC2)cc1N 257866128 573755881 /nfs/dbraw/zinc/75/58/81/573755881.db2.gz DFNXUUWIUIICJZ-UHFFFAOYSA-N 0 0 194.238 0.285 10 0 ACAERN CCOCc1nc(C)c(C)c(NN)n1 84065129 573755888 /nfs/dbraw/zinc/75/58/88/573755888.db2.gz HCZSYOUPAZOXOY-UHFFFAOYSA-N 0 0 196.254 0.916 10 0 ACAERN CC(C)NC(=O)c1cnsc1N 257867460 573755906 /nfs/dbraw/zinc/75/59/06/573755906.db2.gz DMPZFCVKAPTFAZ-UHFFFAOYSA-N 0 0 185.252 0.864 10 0 ACAERN COc1cc(N)cc2c1CC(=O)N2 258120175 573755937 /nfs/dbraw/zinc/75/59/37/573755937.db2.gz ZVOVCRTXCIKUNN-UHFFFAOYSA-N 0 0 178.191 0.772 10 0 ACAERN CCOCc1nc(N)c(C)c(=O)[nH]1 84062556 573755134 /nfs/dbraw/zinc/75/51/34/573755134.db2.gz ISNMVGZNMWJWLK-UHFFFAOYSA-N 0 0 183.211 0.197 10 0 ACAERN OC[C@@]1(O)CCCc2c(O)cccc21 257868205 573755161 /nfs/dbraw/zinc/75/51/61/573755161.db2.gz SNOWHIVPJQXWJU-NSHDSACASA-N 0 0 194.230 0.908 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H](C2CC2)C1 108331476 573755162 /nfs/dbraw/zinc/75/51/62/573755162.db2.gz SSXWYFNANOJCSC-NKWVEPMBSA-N 0 0 155.197 0.459 10 0 ACAERN CN1N(CCO)C(=O)CC12CCCC2 257867838 573755191 /nfs/dbraw/zinc/75/51/91/573755191.db2.gz PXMDYHUFQQDFLX-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN C[C@]1(CO)CN(C2CC2)C(=O)O1 257868123 573755208 /nfs/dbraw/zinc/75/52/08/573755208.db2.gz DKDHWPFDNQNDMP-MRVPVSSYSA-N 0 0 171.196 0.352 10 0 ACAERN CC(C)(C)[C@H]1NC(=O)O[C@@H]1CO 238098154 573755252 /nfs/dbraw/zinc/75/52/52/573755252.db2.gz DWIWMCQDPCLGOF-RITPCOANSA-N 0 0 173.212 0.502 10 0 ACAERN C[C@@]1(CO)CN(C2CC2)C(=O)O1 257868129 573755299 /nfs/dbraw/zinc/75/52/99/573755299.db2.gz DKDHWPFDNQNDMP-QMMMGPOBSA-N 0 0 171.196 0.352 10 0 ACAERN NOCc1cccc2[nH]c(=O)[nH]c12 258119993 573755309 /nfs/dbraw/zinc/75/53/09/573755309.db2.gz ZULXKMYCNJEEIF-UHFFFAOYSA-N 0 0 179.179 0.659 10 0 ACAERN COCCc1nc2cccc(O)n2n1 258120715 573755336 /nfs/dbraw/zinc/75/53/36/573755336.db2.gz ZKGBXDOBYKRJJY-UHFFFAOYSA-N 0 0 193.206 0.624 10 0 ACAERN C[S@](=O)C[C@@H](O)C(C)(C)C 238504880 573755346 /nfs/dbraw/zinc/75/53/46/573755346.db2.gz FUQNSDDFSSLMEH-LDWIPMOCSA-N 0 0 164.270 0.772 10 0 ACAERN O=C1NC[C@@H](C2CCCCC2)NC1=O 258917015 573755423 /nfs/dbraw/zinc/75/54/23/573755423.db2.gz WEGACNKGAFBJJV-QMMMGPOBSA-N 0 0 196.250 0.181 10 0 ACAERN C[S@@](=O)c1cc(N)ncc1F 238498550 573755442 /nfs/dbraw/zinc/75/54/42/573755442.db2.gz LZRDBRDDJNEAIU-LLVKDONJSA-N 0 0 174.200 0.540 10 0 ACAERN CCc1nc(C(C)=O)n[nH]1 108331089 573755450 /nfs/dbraw/zinc/75/54/50/573755450.db2.gz OBYXDSUQBKMONM-UHFFFAOYSA-N 0 0 139.158 0.570 10 0 ACAERN C[C@@H](O)CCN1NC2(CCC2)CC1=O 257866208 573755484 /nfs/dbraw/zinc/75/54/84/573755484.db2.gz POZJBGPTYMFZRJ-MRVPVSSYSA-N 0 0 198.266 0.417 10 0 ACAERN C[C@@H](CO)N1CCCC(=O)N1C1CC1 257866689 573755498 /nfs/dbraw/zinc/75/54/98/573755498.db2.gz PPICSKPYXTYOEP-QMMMGPOBSA-N 0 0 198.266 0.369 10 0 ACAERN [NH3+][C@@H](CCNc1cc[nH]c1)C(=O)[O-] 258910215 573755509 /nfs/dbraw/zinc/75/55/09/573755509.db2.gz LZYAYMRNMXATKG-ZETCQYMHSA-N 0 0 183.211 0.229 10 0 ACAERN CC[C@@H](C)N1C(=O)COC[C@H]1CO 259183181 573755582 /nfs/dbraw/zinc/75/55/82/573755582.db2.gz DOPSVCWAFTZUTI-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CC(C)Cc1cnn(C)c(=O)c1N 257867068 573755593 /nfs/dbraw/zinc/75/55/93/573755593.db2.gz CLGRBMSLROEZFB-UHFFFAOYSA-N 0 0 181.239 0.561 10 0 ACAERN C[C@H](CO)N1CCCC(=O)N1C1CC1 257866688 573755648 /nfs/dbraw/zinc/75/56/48/573755648.db2.gz PPICSKPYXTYOEP-MRVPVSSYSA-N 0 0 198.266 0.369 10 0 ACAERN COc1ccc2nnc(CCO)n2c1 257867485 573755757 /nfs/dbraw/zinc/75/57/57/573755757.db2.gz SJMOUCOTQGJPHR-UHFFFAOYSA-N 0 0 193.206 0.273 10 0 ACAERN CC(=O)O[C@]12C=C(C)NC(=O)[C@@H]1CC2 238081476 573755772 /nfs/dbraw/zinc/75/57/72/573755772.db2.gz OYHVIBKMRKNSFU-WCBMZHEXSA-N 0 0 195.218 0.732 10 0 ACAERN CCOC(=O)[C@@H]1NCC[C@H]1F 257867380 573755789 /nfs/dbraw/zinc/75/57/89/573755789.db2.gz SIRWMSJUUUUZBZ-PHDIDXHHSA-N 0 0 161.176 0.250 10 0 ACAERN CC(=O)[C@](C)(O)N=O 238098049 573755953 /nfs/dbraw/zinc/75/59/53/573755953.db2.gz NCXACKKSESYFLL-BYPYZUCNSA-N 0 0 117.104 0.050 10 0 ACAERN CC(=O)Nc1ccnn1C(C)=O 238098024 573755960 /nfs/dbraw/zinc/75/59/60/573755960.db2.gz VIFFEAOBIUPMAZ-UHFFFAOYSA-N 0 0 167.168 0.502 10 0 ACAERN CCc1nc(C(C)=O)n(C)n1 108331366 573756019 /nfs/dbraw/zinc/75/60/19/573756019.db2.gz CNJWEEMGHYDMKE-UHFFFAOYSA-N 0 0 153.185 0.580 10 0 ACAERN C[C@@]1(O)C=CCC[C@H]1O 238499419 573756056 /nfs/dbraw/zinc/75/60/56/573756056.db2.gz AVPPPFPYQGSDQS-RNFRBKRXSA-N 0 0 128.171 0.448 10 0 ACAERN C[S@@](=O)c1ccccc1NC(N)=O 238499749 573756091 /nfs/dbraw/zinc/75/60/91/573756091.db2.gz AUNWUPUUSZELEF-CYBMUJFWSA-N 0 0 198.247 0.915 10 0 ACAERN Cc1cc(OCCO)c(C)nn1 238498632 573756131 /nfs/dbraw/zinc/75/61/31/573756131.db2.gz WUGZLQDNJAKIMI-UHFFFAOYSA-N 0 0 168.196 0.465 10 0 ACAERN [NH3+][C@H](c1ccncc1)C1(C(=O)[O-])CC1 259564825 573756155 /nfs/dbraw/zinc/75/61/55/573756155.db2.gz VHGSBJHNXRMSMM-MRVPVSSYSA-N 0 0 192.218 0.946 10 0 ACAERN NN[C@H](Cc1ccco1)c1cn[nH]c1 308708256 573756234 /nfs/dbraw/zinc/75/62/34/573756234.db2.gz XOCVFRPAAZCSSL-SECBINFHSA-N 0 0 192.222 0.750 10 0 ACAERN Cc1ccc2c(n1)OC[C@@H]2O 238504915 573756256 /nfs/dbraw/zinc/75/62/56/573756256.db2.gz HNGWADJNPUATPJ-ZETCQYMHSA-N 0 0 151.165 0.816 10 0 ACAERN O=C([O-])[C@H]1C[NH2+][C@H](C2CC2)C1 108331480 573756262 /nfs/dbraw/zinc/75/62/62/573756262.db2.gz SSXWYFNANOJCSC-RQJHMYQMSA-N 0 0 155.197 0.459 10 0 ACAERN CC(=O)CC(=O)NCCc1cc[nH]c1 258909238 573756290 /nfs/dbraw/zinc/75/62/90/573756290.db2.gz JGUZNCHZQYRJIB-UHFFFAOYSA-N 0 0 194.234 0.653 10 0 ACAERN C[C@H](O)CCN1NC2(CCC2)CC1=O 257866212 573756296 /nfs/dbraw/zinc/75/62/96/573756296.db2.gz POZJBGPTYMFZRJ-QMMMGPOBSA-N 0 0 198.266 0.417 10 0 ACAERN O=c1ccc(-c2cnccn2)c[nH]1 143433807 573756298 /nfs/dbraw/zinc/75/62/98/573756298.db2.gz ASUAUDPFCBWJDP-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O=Cc1n[nH]c(C2CCC2)n1 108331255 573756302 /nfs/dbraw/zinc/75/63/02/573756302.db2.gz OJBPPRHKXLGMFM-UHFFFAOYSA-N 0 0 151.169 0.885 10 0 ACAERN CCOC(=O)[C@@H]1NCC[C@@H]1F 257867377 573756331 /nfs/dbraw/zinc/75/63/31/573756331.db2.gz SIRWMSJUUUUZBZ-NTSWFWBYSA-N 0 0 161.176 0.250 10 0 ACAERN COC(=O)C(=O)CCc1cc(C)on1 259564840 573756368 /nfs/dbraw/zinc/75/63/68/573756368.db2.gz CPMZEBJRMUXBCC-UHFFFAOYSA-N 0 0 197.190 0.658 10 0 ACAERN CC(=O)CCn1cc[nH]c1=O 108331385 573756370 /nfs/dbraw/zinc/75/63/70/573756370.db2.gz ZOBPUMJVZMCVHT-UHFFFAOYSA-N 0 0 154.169 0.156 10 0 ACAERN O=C(OCCO)[C@@H]1C=CCCC1 238708907 573756396 /nfs/dbraw/zinc/75/63/96/573756396.db2.gz LZOQXIMNPJDKBH-MRVPVSSYSA-N 0 0 170.208 0.878 10 0 ACAERN C[C@@H](O)CN1CC[C@@H](C)C1=O 108331826 573756418 /nfs/dbraw/zinc/75/64/18/573756418.db2.gz UEMPCCGOBNTSQM-RNFRBKRXSA-N 0 0 157.213 0.236 10 0 ACAERN CC(=O)CN1CC[C@H](C)C1=O 108331492 573756435 /nfs/dbraw/zinc/75/64/35/573756435.db2.gz KGQOWCBLVMVPNC-LURJTMIESA-N 0 0 155.197 0.444 10 0 ACAERN COCc1cccc(C(=O)CN)c1O 258121141 573756441 /nfs/dbraw/zinc/75/64/41/573756441.db2.gz QMXYWABFPRGECY-UHFFFAOYSA-N 0 0 195.218 0.680 10 0 ACAERN CC[C@@](O)(CO)C(C)C 79165446 573756512 /nfs/dbraw/zinc/75/65/12/573756512.db2.gz SWOJUZXNKUIEOE-SSDOTTSWSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@@H](O)CN1C(=O)CCCN1C1CC1 257866154 573756553 /nfs/dbraw/zinc/75/65/53/573756553.db2.gz POPMXCMSWTXLHZ-MRVPVSSYSA-N 0 0 198.266 0.369 10 0 ACAERN CC(=O)[C@](C)(O)C1CC1 238097776 573756578 /nfs/dbraw/zinc/75/65/78/573756578.db2.gz LJKAAUZIZPBKRS-ZETCQYMHSA-N 0 0 128.171 0.736 10 0 ACAERN CC(C)(C)OC(=O)[C@@]1(N)CCCC1=O 238097777 573756631 /nfs/dbraw/zinc/75/66/31/573756631.db2.gz YKIRGJDHGMIICM-SNVBAGLBSA-N 0 0 199.250 0.779 10 0 ACAERN CN1CCN[C@@H](C(=O)c2ccc[nH]2)C1 259182796 573756676 /nfs/dbraw/zinc/75/66/76/573756676.db2.gz NHTRPECPWAKMAG-SECBINFHSA-N 0 0 193.250 0.101 10 0 ACAERN CC(=O)NC[C@H](O)c1cccc(O)c1 238097952 573756698 /nfs/dbraw/zinc/75/66/98/573756698.db2.gz GLEDVQZEAGHJRO-JTQLQIEISA-N 0 0 195.218 0.562 10 0 ACAERN CCNS(=O)(=O)C1CCCC1 143444648 573756762 /nfs/dbraw/zinc/75/67/62/573756762.db2.gz CVTSNVBCVDYYIO-UHFFFAOYSA-N 0 0 177.269 0.868 10 0 ACAERN C[NH2+]CN(C)c1cc[nH]c1 258916572 573756774 /nfs/dbraw/zinc/75/67/74/573756774.db2.gz PWFMMZAFPPSOGX-UHFFFAOYSA-N 0 0 139.202 0.628 10 0 ACAERN CC(=O)C[NH2+]CC1CCC1 258915924 573756793 /nfs/dbraw/zinc/75/67/93/573756793.db2.gz MZHUQZCTOQDAJI-UHFFFAOYSA-N 0 0 141.214 0.965 10 0 ACAERN OCC1(CNc2cc[nH]c2)COC1 258916600 573756820 /nfs/dbraw/zinc/75/68/20/573756820.db2.gz GJPMXGNOPUWUTC-UHFFFAOYSA-N 0 0 182.223 0.436 10 0 ACAERN C[NH2+]Cc1cc(C(=O)[O-])ns1 257867557 573756821 /nfs/dbraw/zinc/75/68/21/573756821.db2.gz DORQGVCDZOXLGJ-UHFFFAOYSA-N 0 0 172.209 0.561 10 0 ACAERN 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UFOHKFIDMBKZCY-NSHDSACASA-N 0 0 194.230 0.908 10 0 ACAERN CCN(CCO)c1ccc(CO)cn1 40879145 573773362 /nfs/dbraw/zinc/77/33/62/573773362.db2.gz IJIVLBOHGHTFIV-UHFFFAOYSA-N 0 0 196.250 0.393 10 0 ACAERN CN(CC1CC1)c1ccc(CO)nn1 40879236 573773391 /nfs/dbraw/zinc/77/33/91/573773391.db2.gz XLWUGEUKGCMIQA-UHFFFAOYSA-N 0 0 193.250 0.815 10 0 ACAERN COc1ncc(NCC[C@H](C)O)cn1 308714039 573773436 /nfs/dbraw/zinc/77/34/36/573773436.db2.gz AIGCYBHZUZZXHR-ZETCQYMHSA-N 0 0 197.238 0.668 10 0 ACAERN CC(=O)NCc1cccc(O)c(=O)c1 238101988 573773437 /nfs/dbraw/zinc/77/34/37/573773437.db2.gz UZMKJDVUZROXAO-UHFFFAOYSA-N 0 0 193.202 0.389 10 0 ACAERN Cc1[nH]oc(=O)c1C 100137024 573773450 /nfs/dbraw/zinc/77/34/50/573773450.db2.gz WKQGJZHWFBLONX-UHFFFAOYSA-N 0 0 113.116 0.585 10 0 ACAERN OCCc1nc([C@@H]2CCCCN2)no1 257875379 573773459 /nfs/dbraw/zinc/77/34/59/573773459.db2.gz ARTFTUSCAJYUAM-ZETCQYMHSA-N 0 0 197.238 0.419 10 0 ACAERN COC(=O)c1cn(C)cc1F 108365479 573773473 /nfs/dbraw/zinc/77/34/73/573773473.db2.gz CJQWWEAERJYAIX-UHFFFAOYSA-N 0 0 157.144 0.951 10 0 ACAERN COC(=O)CNCCc1cc[nH]c1 258934164 573773483 /nfs/dbraw/zinc/77/34/83/573773483.db2.gz PFZNTRAJCYLXKT-UHFFFAOYSA-N 0 0 182.223 0.320 10 0 ACAERN CC[C@H](CO)C(=O)OC[C@@H](C)CO 308435512 573773501 /nfs/dbraw/zinc/77/35/01/573773501.db2.gz WBMCLIOKEUXECQ-JGVFFNPUSA-N 0 0 190.239 0.177 10 0 ACAERN COCCCOc1ccc(CO)nn1 40882519 573773518 /nfs/dbraw/zinc/77/35/18/573773518.db2.gz ARYGTEORTJPZSQ-UHFFFAOYSA-N 0 0 198.222 0.384 10 0 ACAERN NCc1nnc([C@@H]2CCCOC2)s1 84116962 573773536 /nfs/dbraw/zinc/77/35/36/573773536.db2.gz WSMVAPINOWCQCQ-ZCFIWIBFSA-N 0 0 199.279 0.891 10 0 ACAERN Cc1[nH]cc2c1C(=O)N(C)C(=O)C2 108365536 573773550 /nfs/dbraw/zinc/77/35/50/573773550.db2.gz WZXWJIZEFUQJML-UHFFFAOYSA-N 0 0 178.191 0.478 10 0 ACAERN C[C@H]1CC(c2ncn(C)n2)=C[C@@H](O)C1 714745111 573773609 /nfs/dbraw/zinc/77/36/09/573773609.db2.gz LVYSFAKEEXWTNO-CBAPKCEASA-N 0 0 193.250 0.989 10 0 ACAERN CC(=O)O[C@@H]1CC(=O)C[C@@H](O)C1 238101541 573773636 /nfs/dbraw/zinc/77/36/36/573773636.db2.gz JBNBLOIPSYTZHM-SVRRBLITSA-N 0 0 172.180 0.032 10 0 ACAERN COC(=O)c1ccnc2c1CCN2 108365768 573773647 /nfs/dbraw/zinc/77/36/47/573773647.db2.gz KOCLZYBHZAUDKM-UHFFFAOYSA-N 0 0 178.191 0.836 10 0 ACAERN CC1=Nc2c(nc(=O)[nH]c2N)O[C@@H]1C 238510903 573773661 /nfs/dbraw/zinc/77/36/61/573773661.db2.gz VENGFXBPPFZBHF-SCSAIBSYSA-N 0 0 194.194 0.225 10 0 ACAERN COc1ncc(NCC[C@@H](C)O)cn1 308714038 573773684 /nfs/dbraw/zinc/77/36/84/573773684.db2.gz AIGCYBHZUZZXHR-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN Cc1ccc(N)cc(O)c1=O 238511176 573773736 /nfs/dbraw/zinc/77/37/36/573773736.db2.gz ZGWXIJRGPPYQFZ-UHFFFAOYSA-N 0 0 151.165 0.643 10 0 ACAERN [NH3+]Cc1c[nH]c(CC(=O)[O-])c1 108366559 573773767 /nfs/dbraw/zinc/77/37/67/573773767.db2.gz BEZDUHWMCRMNOL-UHFFFAOYSA-N 0 0 154.169 0.101 10 0 ACAERN CN(CCO)c1ncccc1CO 40879164 573773790 /nfs/dbraw/zinc/77/37/90/573773790.db2.gz IQERSKBGRJAELI-UHFFFAOYSA-N 0 0 182.223 0.002 10 0 ACAERN Cc1nc2nc(N)ccc2[nH]c1=O 238510624 573773831 /nfs/dbraw/zinc/77/38/31/573773831.db2.gz CZZACBMSFNDIHC-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN C[NH2+]C[C@@H](O)c1ccc(C(=O)[O-])cc1 257874464 573773832 /nfs/dbraw/zinc/77/38/32/573773832.db2.gz UHHOFJHUVZPBMK-SECBINFHSA-N 0 0 195.218 0.638 10 0 ACAERN CN[C@@H]1Oc2ccccc2N(C)C1=O 259620810 573773838 /nfs/dbraw/zinc/77/38/38/573773838.db2.gz WDKSJZXJZIEAOS-SECBINFHSA-N 0 0 192.218 0.587 10 0 ACAERN Cc1ccc(N)c2c1NC(=O)C2=O 238510858 573773899 /nfs/dbraw/zinc/77/38/99/573773899.db2.gz SLOKXROTCQFMRP-UHFFFAOYSA-N 0 0 176.175 0.712 10 0 ACAERN CSCc1nnc(CN)s1 84116915 573773924 /nfs/dbraw/zinc/77/39/24/573773924.db2.gz YWYSILFKOKRGAA-UHFFFAOYSA-N 0 0 175.282 0.860 10 0 ACAERN CCN(CC)C(=O)N[C@@H](C)[C@@H](C)O 308435895 573773952 /nfs/dbraw/zinc/77/39/52/573773952.db2.gz WKDSTISWMQOWEC-JGVFFNPUSA-N 0 0 188.271 0.807 10 0 ACAERN Cc1ccc(NCCO)o1 258931945 573773956 /nfs/dbraw/zinc/77/39/56/573773956.db2.gz HAIHDCOGTQTMNM-UHFFFAOYSA-N 0 0 141.170 0.992 10 0 ACAERN CN1CSCC[C@H]1CO 108366457 573773960 /nfs/dbraw/zinc/77/39/60/573773960.db2.gz OFUPQXGJPFQHMM-LURJTMIESA-N 0 0 147.243 0.374 10 0 ACAERN CC(C)(C)OC(=O)[C@]1(N)CCCC1=O 238101569 573773983 /nfs/dbraw/zinc/77/39/83/573773983.db2.gz YKIRGJDHGMIICM-JTQLQIEISA-N 0 0 199.250 0.779 10 0 ACAERN C[C@H](O)c1ccccc1[C@@H](O)CO 258126528 573774974 /nfs/dbraw/zinc/77/49/74/573774974.db2.gz RCZHFUUDMADXHK-XVKPBYJWSA-N 0 0 182.219 0.766 10 0 ACAERN NC(=O)NC(=O)CCC(F)(F)F 84124949 573774993 /nfs/dbraw/zinc/77/49/93/573774993.db2.gz ZHAWMBUURNYULJ-UHFFFAOYSA-N 0 0 184.117 0.524 10 0 ACAERN CC(=O)Nc1cncnc1NC(C)=O 238099934 573775026 /nfs/dbraw/zinc/77/50/26/573775026.db2.gz ZRIJNBYMXYPPND-UHFFFAOYSA-N 0 0 194.194 0.393 10 0 ACAERN CC(=O)c1cc2c(nc1N)COCC2 257875370 573775043 /nfs/dbraw/zinc/77/50/43/573775043.db2.gz UKQMQKIBSUWEJI-UHFFFAOYSA-N 0 0 192.218 0.939 10 0 ACAERN CC(C)N1C[C@H](O)CCC1=O 259178771 573775049 /nfs/dbraw/zinc/77/50/49/573775049.db2.gz AYWKTEQNBOUYOT-SSDOTTSWSA-N 0 0 157.213 0.378 10 0 ACAERN OCCc1nc2cc(Cl)ccn2n1 258126386 573775054 /nfs/dbraw/zinc/77/50/54/573775054.db2.gz ZISFBEODONBSTL-UHFFFAOYSA-N 0 0 197.625 0.918 10 0 ACAERN CNCc1nnc(COC)s1 84118408 573775055 /nfs/dbraw/zinc/77/50/55/573775055.db2.gz KMJBOYLRCKOBMN-UHFFFAOYSA-N 0 0 173.241 0.404 10 0 ACAERN OCCCc1ncc2c(n1)COCC2 257874495 573775061 /nfs/dbraw/zinc/77/50/61/573775061.db2.gz UILYEINDIBFECA-UHFFFAOYSA-N 0 0 194.234 0.474 10 0 ACAERN CCCc1cnc(NCCO)nc1 259180381 573775069 /nfs/dbraw/zinc/77/50/69/573775069.db2.gz GWBUEIFVVFTNTL-UHFFFAOYSA-N 0 0 181.239 0.833 10 0 ACAERN Cc1ccc(N)c2c(=O)[nH][nH]c(=O)c12 238510833 573775107 /nfs/dbraw/zinc/77/51/07/573775107.db2.gz WOODAFDBAQXAQJ-UHFFFAOYSA-N 0 0 191.190 0.107 10 0 ACAERN C[C@@H]1Cc2[nH]c(=O)[nH]c(=O)c2[C@H](C)C1 84123066 573775113 /nfs/dbraw/zinc/77/51/13/573775113.db2.gz JVPMDUJJENQAKL-NTSWFWBYSA-N 0 0 194.234 0.749 10 0 ACAERN C1CC(c2nc3n(n2)CCNC3)C1 108365335 573775135 /nfs/dbraw/zinc/77/51/35/573775135.db2.gz XCWLZVZJPOTSLQ-UHFFFAOYSA-N 0 0 178.239 0.649 10 0 ACAERN C/C=C\C(=O)N1CC(=O)N(CC)C1 308436317 573775144 /nfs/dbraw/zinc/77/51/44/573775144.db2.gz WQDWNKLZYSLNMV-HYXAFXHYSA-N 0 0 182.223 0.211 10 0 ACAERN COc1cc(C=O)cc(N(C)C)n1 108365811 573775149 /nfs/dbraw/zinc/77/51/49/573775149.db2.gz SSSWLKQVTHUTGO-UHFFFAOYSA-N 0 0 180.207 0.969 10 0 ACAERN Nc1cc(C(=O)N2CCCC2)sn1 257874812 573775150 /nfs/dbraw/zinc/77/51/50/573775150.db2.gz GBTBAZVSXZXXBF-UHFFFAOYSA-N 0 0 197.263 0.961 10 0 ACAERN N[C@H](CO)C(=O)c1ccccc1F 259180382 573775171 /nfs/dbraw/zinc/77/51/71/573775171.db2.gz NDZITIKYQZLXRU-MRVPVSSYSA-N 0 0 183.182 0.328 10 0 ACAERN COc1cncc(NC[C@@H](C)CO)n1 308718520 573775198 /nfs/dbraw/zinc/77/51/98/573775198.db2.gz CFZZTHWSTMRQHM-SSDOTTSWSA-N 0 0 197.238 0.526 10 0 ACAERN CCNC(=O)c1sncc1N 258127885 573775203 /nfs/dbraw/zinc/77/52/03/573775203.db2.gz NIYXIPFYUHNVNX-UHFFFAOYSA-N 0 0 171.225 0.475 10 0 ACAERN Cc1ccc(N2C[C@@H](O)CN2)cc1 238510916 573775220 /nfs/dbraw/zinc/77/52/20/573775220.db2.gz YRDVBKWYQBWLRN-JTQLQIEISA-N 0 0 178.235 0.681 10 0 ACAERN Cc1nc(C)c(CCCO)c(=O)[nH]1 238511306 573775229 /nfs/dbraw/zinc/77/52/29/573775229.db2.gz SXVCEFLCFYQPQH-UHFFFAOYSA-N 0 0 182.223 0.312 10 0 ACAERN CC[C@H]1CNNC(=O)O1 257875241 573775234 /nfs/dbraw/zinc/77/52/34/573775234.db2.gz YYHJCRKCQUUIQR-BYPYZUCNSA-N 0 0 130.147 0.009 10 0 ACAERN Cn1cc2c(cc1=O)NCC2 238511880 573775238 /nfs/dbraw/zinc/77/52/38/573775238.db2.gz OAVIFWPZNUAQIZ-UHFFFAOYSA-N 0 0 150.181 0.353 10 0 ACAERN CC[NH2+]Cc1oncc1C(=O)[O-] 257874732 573775243 /nfs/dbraw/zinc/77/52/43/573775243.db2.gz FYZNXKVLNWMXCU-UHFFFAOYSA-N 0 0 170.168 0.482 10 0 ACAERN Cc1nn(C)c(=O)c2cccc(N)c12 238510763 573775325 /nfs/dbraw/zinc/77/53/25/573775325.db2.gz NJEHYMSKOGDACH-UHFFFAOYSA-N 0 0 189.218 0.824 10 0 ACAERN O=S1(=O)CCC[C@H](CCNO)C1 257875377 573775329 /nfs/dbraw/zinc/77/53/29/573775329.db2.gz UKTXSIHGLNMSBS-SSDOTTSWSA-N 0 0 193.268 0.180 10 0 ACAERN Cc1ccc2[nH]c([C@@H](O)CO)nc2c1 238510292 573775342 /nfs/dbraw/zinc/77/53/42/573775342.db2.gz PPHOUGYIJAXXJZ-VIFPVBQESA-N 0 0 192.218 0.897 10 0 ACAERN COc1nc(CO)ccc1F 212017937 573775350 /nfs/dbraw/zinc/77/53/50/573775350.db2.gz MADPMWOBTRONRT-UHFFFAOYSA-N 0 0 157.144 0.722 10 0 ACAERN C[C@H](O)CN1C(=O)CCN1C1CCC1 257874912 573775379 /nfs/dbraw/zinc/77/53/79/573775379.db2.gz QYESPTHCLOTLHX-QMMMGPOBSA-N 0 0 198.266 0.369 10 0 ACAERN CC(C)(Sc1ncccn1)C(N)=O 238100181 573775428 /nfs/dbraw/zinc/77/54/28/573775428.db2.gz PANOSWNPUIPHLB-UHFFFAOYSA-N 0 0 197.263 0.833 10 0 ACAERN Cc1nn(C)c(=O)c(Cl)c1N 238510685 573775443 /nfs/dbraw/zinc/77/54/43/573775443.db2.gz PXZXTPKRHXZQLG-UHFFFAOYSA-N 0 0 173.603 0.324 10 0 ACAERN COC(=O)[C@@H](CC(C)=O)OC 14500552 573775480 /nfs/dbraw/zinc/77/54/80/573775480.db2.gz KFFHSQXDQPXOJE-ZCFIWIBFSA-N 0 0 160.169 0.154 10 0 ACAERN Cc1nc(C)c(C(N)=[NH2+])nc1C 238510444 573775489 /nfs/dbraw/zinc/77/54/89/573775489.db2.gz DMUJCWAXTMAFFM-UHFFFAOYSA-N 0 0 164.212 0.686 10 0 ACAERN CC(=O)Nc1nc(C)nc(Cl)n1 238101852 573775494 /nfs/dbraw/zinc/77/54/94/573775494.db2.gz CJZRHONIJQFREC-UHFFFAOYSA-N 0 0 186.602 0.792 10 0 ACAERN C[C@H]1CC(c2ncn(C)n2)=C[C@H](O)C1 714745113 573775545 /nfs/dbraw/zinc/77/55/45/573775545.db2.gz LVYSFAKEEXWTNO-IONNQARKSA-N 0 0 193.250 0.989 10 0 ACAERN O=C1CNCN1C(C1CC1)C1CC1 122621344 573775570 /nfs/dbraw/zinc/77/55/70/573775570.db2.gz JBXWPYAEFBLCBJ-UHFFFAOYSA-N 0 0 180.251 0.564 10 0 ACAERN Cc1ccc(N2CNC(=O)C2)cc1 238510748 573775573 /nfs/dbraw/zinc/77/55/73/573775573.db2.gz BACNLWBUIRLFSO-UHFFFAOYSA-N 0 0 176.219 0.889 10 0 ACAERN CC(C)(C)Cn1cnc(=O)c(N)c1 257875380 573775592 /nfs/dbraw/zinc/77/55/92/573775592.db2.gz IYPFAFBCZZIYNO-UHFFFAOYSA-N 0 0 181.239 0.872 10 0 ACAERN CC[N@H+](C)C[C@H]1C[C@H]1C(=O)[O-] 258937076 573775607 /nfs/dbraw/zinc/77/56/07/573775607.db2.gz SNMZBHVDTKCIKT-RNFRBKRXSA-N 0 0 157.213 0.659 10 0 ACAERN C[C@H]([NH2+]C/C=C\C(=O)[O-])[C@H]1CCOC1 308436498 573775609 /nfs/dbraw/zinc/77/56/09/573775609.db2.gz PXVCTTBDRVJIKE-KAAOYLEMSA-N 0 0 199.250 0.642 10 0 ACAERN Oc1cccc(O)c1[C@@H]1CNCCO1 258126595 573775613 /nfs/dbraw/zinc/77/56/13/573775613.db2.gz REAYWVGKKQHJRE-VIFPVBQESA-N 0 0 195.218 0.759 10 0 ACAERN C[C@H](F)Cn1nncc1C=O 212019246 573775624 /nfs/dbraw/zinc/77/56/24/573775624.db2.gz OFHJQRYNXVFWDJ-YFKPBYRVSA-N 0 0 157.148 0.449 10 0 ACAERN Cc1cc(C)n(C2N=NC(=O)N2)n1 238511276 573775690 /nfs/dbraw/zinc/77/56/90/573775690.db2.gz QLBDTYLVLAVEMA-UHFFFAOYSA-N 0 0 179.183 0.313 10 0 ACAERN CC(=O)CS[C@H]1CC(=O)N1 238111984 573781903 /nfs/dbraw/zinc/78/19/03/573781903.db2.gz CPEJXYYMNPRUCQ-LURJTMIESA-N 0 0 159.210 0.155 10 0 ACAERN CO[N-]C(=O)C[NH2+][C@@H](C)c1ccoc1 308739580 573781905 /nfs/dbraw/zinc/78/19/05/573781905.db2.gz NSSJTSUQFBRYSS-ZETCQYMHSA-N 0 0 198.222 0.608 10 0 ACAERN COC(=O)C(C)(C)C(=O)NC1CCC1 258938453 573781927 /nfs/dbraw/zinc/78/19/27/573781927.db2.gz MASSBYYZAHXZFZ-UHFFFAOYSA-N 0 0 199.250 0.854 10 0 ACAERN Cc1nc[nH]c(=O)c1NC=O 238502987 573781977 /nfs/dbraw/zinc/78/19/77/573781977.db2.gz QEMZEQVJHDOKJD-UHFFFAOYSA-N 0 0 153.141 0.059 10 0 ACAERN O=C1CNC[C@@H](c2ccco2)N1 214960790 573781979 /nfs/dbraw/zinc/78/19/79/573781979.db2.gz FKVSPPAMNDONAR-LURJTMIESA-N 0 0 166.180 0.040 10 0 ACAERN COCCN(C(N)=S)C(C)C 131183651 573781983 /nfs/dbraw/zinc/78/19/83/573781983.db2.gz DQQMPDDCIGZNQE-UHFFFAOYSA-N 0 0 176.285 0.587 10 0 ACAERN NN(CCO)C1CCCC1 87100808 573781996 /nfs/dbraw/zinc/78/19/96/573781996.db2.gz DLRUYZQPENLGRR-UHFFFAOYSA-N 0 0 144.218 0.097 10 0 ACAERN CC[C@H](C)C(=O)[C@H](C)O 100218011 573781997 /nfs/dbraw/zinc/78/19/97/573781997.db2.gz YZOPRUOMESDPOP-WDSKDSINSA-N 0 0 130.187 0.982 10 0 ACAERN NCC(=O)c1c(F)ccc2c1OCO2 108374431 573781998 /nfs/dbraw/zinc/78/19/98/573781998.db2.gz FDMRFTJVRSHYRV-UHFFFAOYSA-N 0 0 197.165 0.696 10 0 ACAERN [NH3+][C@@H]1CSCC[C@H]1CCC(=O)[O-] 257877276 573782003 /nfs/dbraw/zinc/78/20/03/573782003.db2.gz UVXMPYDFBFEIBE-RNFRBKRXSA-N 0 0 189.280 0.932 10 0 ACAERN Nc1c[nH]nc1CN1CCCCC1 257877451 573782014 /nfs/dbraw/zinc/78/20/14/573782014.db2.gz GMTHREAFJHAWTA-UHFFFAOYSA-N 0 0 180.255 0.978 10 0 ACAERN C[C@H]1O[C@@H]1C(C)(C)CO 238504306 573782034 /nfs/dbraw/zinc/78/20/34/573782034.db2.gz LACXSKPAPLAOST-RITPCOANSA-N 0 0 130.187 0.792 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)N 87100646 573782036 /nfs/dbraw/zinc/78/20/36/573782036.db2.gz DEDQSLPNILYKKK-NTSWFWBYSA-N 0 0 114.192 0.448 10 0 ACAERN Cn1cnc2cc(NCO)ccc21 258939728 573782049 /nfs/dbraw/zinc/78/20/49/573782049.db2.gz PYPBHMJLIDGSKS-UHFFFAOYSA-N 0 0 177.207 0.935 10 0 ACAERN O=C(OCc1ccco1)C1COC1 308431722 573782057 /nfs/dbraw/zinc/78/20/57/573782057.db2.gz ZZXGIEXPTYZNAQ-UHFFFAOYSA-N 0 0 182.175 0.969 10 0 ACAERN NN1CCO[C@H]2CCC[C@@H]21 87100771 573782061 /nfs/dbraw/zinc/78/20/61/573782061.db2.gz UJHQKVSSRSVGFZ-BQBZGAKWSA-N 0 0 142.202 0.113 10 0 ACAERN Cc1[nH]c(=S)[nH]c1C(N)=O 100213512 573782063 /nfs/dbraw/zinc/78/20/63/573782063.db2.gz BZWNVTOGIPEFNW-UHFFFAOYSA-N 0 0 157.198 0.480 10 0 ACAERN COC(=O)N[C@@H]1CCC[C@@H](CO)C1 108371351 573782070 /nfs/dbraw/zinc/78/20/70/573782070.db2.gz YGHVAKTYHMNATA-HTQZYQBOSA-N 0 0 187.239 0.894 10 0 ACAERN C[C@H]1C[C@@H](O)N=C2SCCN21 238503526 573782076 /nfs/dbraw/zinc/78/20/76/573782076.db2.gz NMOPEJJCSLZKLO-NTSWFWBYSA-N 0 0 172.253 0.502 10 0 ACAERN CCCN(N)CC1CC1 87100521 573782080 /nfs/dbraw/zinc/78/20/80/573782080.db2.gz AWTFIEWOEFEYLY-UHFFFAOYSA-N 0 0 128.219 0.982 10 0 ACAERN CC(=O)N[C@H]1CC[C@H](O)O[C@@H]1C 238502808 573782127 /nfs/dbraw/zinc/78/21/27/573782127.db2.gz YGVZYUVZHOBWAE-MHSYXAOVSA-N 0 0 173.212 0.008 10 0 ACAERN CC(C)C1=C[C@@H](CO)NC1=O 238110687 573782139 /nfs/dbraw/zinc/78/21/39/573782139.db2.gz VBECQZBIZFGXQV-LURJTMIESA-N 0 0 155.197 0.060 10 0 ACAERN c1ccc2c(c1)CNN[C@@]21NCCO1 238112577 573782146 /nfs/dbraw/zinc/78/21/46/573782146.db2.gz FGENHUSZYMGRJA-JTQLQIEISA-N 0 0 191.234 0.025 10 0 ACAERN CC(C)c1nc(CC[NH3+])[n-]c(=O)c1F 108375179 573782153 /nfs/dbraw/zinc/78/21/53/573782153.db2.gz SBYPUSMKLRGDTH-UHFFFAOYSA-N 0 0 199.229 0.946 10 0 ACAERN C[C@@H](C[NH2+]CC1(O)CCC1)C(=O)[O-] 131180391 573782178 /nfs/dbraw/zinc/78/21/78/573782178.db2.gz XHGQDXQXLXILFL-ZETCQYMHSA-N 0 0 187.239 0.212 10 0 ACAERN CCN(N)C[C@@H]1CCCO1 87100761 573782212 /nfs/dbraw/zinc/78/22/12/573782212.db2.gz UQOMQMRRFLECKR-ZETCQYMHSA-N 0 0 144.218 0.361 10 0 ACAERN C=C/C=C\[C@H](O)CC(=O)OC 215403255 573782223 /nfs/dbraw/zinc/78/22/23/573782223.db2.gz RWCZOXVCSUSJIG-MJSGSUOKSA-N 0 0 156.181 0.653 10 0 ACAERN [NH3+][C@H]1CSCC[C@@H]1CCC(=O)[O-] 257877273 573782239 /nfs/dbraw/zinc/78/22/39/573782239.db2.gz UVXMPYDFBFEIBE-BQBZGAKWSA-N 0 0 189.280 0.932 10 0 ACAERN Cc1ncnc2c1NC(=O)[C@H](O)N2 238503153 573782243 /nfs/dbraw/zinc/78/22/43/573782243.db2.gz SNZDMVSQEWRHRA-ZETCQYMHSA-N 0 0 180.167 0.117 10 0 ACAERN C[C@@H]1CN(N)C[C@@H]1C 87100577 573782258 /nfs/dbraw/zinc/78/22/58/573782258.db2.gz LXCSJZBJNNSJLE-OLQVQODUSA-N 0 0 114.192 0.448 10 0 ACAERN CC(CO)(CO)Cn1ccc(C=O)c1 308738758 573782295 /nfs/dbraw/zinc/78/22/95/573782295.db2.gz NFYYTAMHPWGULL-UHFFFAOYSA-N 0 0 197.234 0.292 10 0 ACAERN Cc1ccc(NC(CO)CO)cc1 258939564 573782313 /nfs/dbraw/zinc/78/23/13/573782313.db2.gz KMDSDQMYSDAHMK-UHFFFAOYSA-N 0 0 181.235 0.760 10 0 ACAERN COCCOC(=O)[C@@H]1[C@H]2CCO[C@H]21 308431602 573782367 /nfs/dbraw/zinc/78/23/67/573782367.db2.gz UEIRUOZUUMVXBH-BWZBUEFSSA-N 0 0 186.207 0.211 10 0 ACAERN NN1CCC[C@@H]1CCCO 87100603 573782403 /nfs/dbraw/zinc/78/24/03/573782403.db2.gz OQFJJSALCCUPAP-SSDOTTSWSA-N 0 0 144.218 0.097 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]C[C@@H]1CCOC1 308437190 573782414 /nfs/dbraw/zinc/78/24/14/573782414.db2.gz SAQFASYRMFIDRS-OTOXVQDCSA-N 0 0 199.250 0.643 10 0 ACAERN C[C@H](OC1C[C@@H]2CC[C@H](C1)[NH2+]2)C(=O)[O-] 108375202 573782421 /nfs/dbraw/zinc/78/24/21/573782421.db2.gz VLNJZSWDUJSLJR-VTBDLZGYSA-N 0 0 199.250 0.759 10 0 ACAERN CCn1c(CO)nc2cnccc21 84148885 573782437 /nfs/dbraw/zinc/78/24/37/573782437.db2.gz TUZOZNSSRMIPTB-UHFFFAOYSA-N 0 0 177.207 0.944 10 0 ACAERN CN(N)CC1CCCC1 87100613 573782439 /nfs/dbraw/zinc/78/24/39/573782439.db2.gz DRBLBGMQBIDBOJ-UHFFFAOYSA-N 0 0 128.219 0.982 10 0 ACAERN O=C1COC[C@@H](c2ccc(O)cc2)N1 108373275 573782496 /nfs/dbraw/zinc/78/24/96/573782496.db2.gz NMMCXKABAJLLJS-VIFPVBQESA-N 0 0 193.202 0.580 10 0 ACAERN CC[C@@H]1CO[C@@H](C)CN1N 87100515 573782528 /nfs/dbraw/zinc/78/25/28/573782528.db2.gz AGAYKMRVEPIVDH-NKWVEPMBSA-N 0 0 144.218 0.359 10 0 ACAERN NC(=O)C[C@H]1CC[C@@]2(CNC(=O)C2)C1 215399632 573782534 /nfs/dbraw/zinc/78/25/34/573782534.db2.gz MZXOFOJOLHVHTC-GMSGAONNSA-N 0 0 196.250 0.168 10 0 ACAERN CC(=O)Oc1cc(=O)[nH]cc1C 238112490 573782548 /nfs/dbraw/zinc/78/25/48/573782548.db2.gz FXJCWMRERCMKMK-UHFFFAOYSA-N 0 0 167.164 0.609 10 0 ACAERN N=C1COc2c(O)cccc2N1 259620058 573782553 /nfs/dbraw/zinc/78/25/53/573782553.db2.gz FCLWQDQWRYQEBZ-UHFFFAOYSA-N 0 0 164.164 0.773 10 0 ACAERN Nc1cc(CN2CCOCC2)no1 257877495 573782589 /nfs/dbraw/zinc/78/25/89/573782589.db2.gz GOBDCDRIKWZAML-UHFFFAOYSA-N 0 0 183.211 0.089 10 0 ACAERN Cc1cccn(CO)c1=O 238503528 573782629 /nfs/dbraw/zinc/78/26/29/573782629.db2.gz ISVSORZZKYAMTP-UHFFFAOYSA-N 0 0 139.154 0.107 10 0 ACAERN CC(C)[C@H]1NC(=O)CC[C@H]1C(N)=O 215398560 573782631 /nfs/dbraw/zinc/78/26/31/573782631.db2.gz ZXISPFSNVFDCKO-HTRCEHHLSA-N 0 0 184.239 0.023 10 0 ACAERN NC(=O)[C@H]1CCCC[C@@]12CNC(=O)C2 215407377 573782662 /nfs/dbraw/zinc/78/26/62/573782662.db2.gz WZMXRRYSIQIIIX-GMSGAONNSA-N 0 0 196.250 0.168 10 0 ACAERN O=[S@](CCO)c1cccc(F)c1 87114559 573783855 /nfs/dbraw/zinc/78/38/55/573783855.db2.gz HRVLXVMWMJBUNY-LBPRGKRZSA-N 0 0 188.223 0.926 10 0 ACAERN COC(=O)[C@@H](c1ccncc1)N(C)C 258946926 573783856 /nfs/dbraw/zinc/78/38/56/573783856.db2.gz AQXFMQWPHSLUMV-SECBINFHSA-N 0 0 194.234 0.857 10 0 ACAERN Cc1cc2c(N)nc(N)nc2nc1C 238502985 573783868 /nfs/dbraw/zinc/78/38/68/573783868.db2.gz YWMISAJZKGBQSR-UHFFFAOYSA-N 0 0 189.222 0.806 10 0 ACAERN O=C1COC[C@@H](c2cccc(O)c2)N1 108373280 573783895 /nfs/dbraw/zinc/78/38/95/573783895.db2.gz ZDPKSSQVGBUYLR-VIFPVBQESA-N 0 0 193.202 0.580 10 0 ACAERN COC(=O)N[C@H]1CCC[C@H](CO)C1 108371348 573783900 /nfs/dbraw/zinc/78/39/00/573783900.db2.gz YGHVAKTYHMNATA-YUMQZZPRSA-N 0 0 187.239 0.894 10 0 ACAERN COC(=O)N[C@H]1CCC[C@@H](CO)C1 108371353 573783906 /nfs/dbraw/zinc/78/39/06/573783906.db2.gz YGHVAKTYHMNATA-SFYZADRCSA-N 0 0 187.239 0.894 10 0 ACAERN COc1nc2cc[nH]cc-2n1 87117208 573783918 /nfs/dbraw/zinc/78/39/18/573783918.db2.gz AMEOAMODWKZBRE-UHFFFAOYSA-N 0 0 149.153 0.967 10 0 ACAERN NC(=O)[C@]12CCCC[C@H]1NC(=O)CC2 215407447 573784475 /nfs/dbraw/zinc/78/44/75/573784475.db2.gz PHRZLTULOHZMAD-XCBNKYQSSA-N 0 0 196.250 0.311 10 0 ACAERN CCOc1nc2nc(N)ccc2[nH]1 87117278 573784477 /nfs/dbraw/zinc/78/44/77/573784477.db2.gz YQPWBCKFHGHGAV-UHFFFAOYSA-N 0 0 178.195 0.939 10 0 ACAERN O=C(OCCN1CC1)[C@H]1CCCO1 308430934 573784488 /nfs/dbraw/zinc/78/44/88/573784488.db2.gz ZQMMGCOYVKRDBN-MRVPVSSYSA-N 0 0 185.223 0.024 10 0 ACAERN CC[S@](=O)C[C@@H](C)C(=O)OC 40957519 573784493 /nfs/dbraw/zinc/78/44/93/573784493.db2.gz IRCRHWPWCTXOKY-KSBSHMNSSA-N 0 0 178.253 0.564 10 0 ACAERN CC(=O)CNc1nc(=O)[nH]c(C)c1N 238109518 573784496 /nfs/dbraw/zinc/78/44/96/573784496.db2.gz BANVFWJMRGBWAY-UHFFFAOYSA-N 0 0 196.210 0.074 10 0 ACAERN C[C@]12CCC(=O)[C@@]1(C)O2 238504285 573784510 /nfs/dbraw/zinc/78/45/10/573784510.db2.gz YQKSEFIVBHQPDC-NKWVEPMBSA-N 0 0 126.155 0.897 10 0 ACAERN NC(=O)C1CCC2(CC1)CNC(=O)C2 215399745 573784529 /nfs/dbraw/zinc/78/45/29/573784529.db2.gz YPVOJFCFCSPNJC-UHFFFAOYSA-N 0 0 196.250 0.168 10 0 ACAERN CC(=O)[C@]1(C)O[C@@H]2OC=C[C@@H]21 238111093 573784530 /nfs/dbraw/zinc/78/45/30/573784530.db2.gz UQSMFFUWOAYZRT-FXQIFTODSA-N 0 0 154.165 0.851 10 0 ACAERN COC(=O)C[C@@](C)(O)c1ncc(C)o1 259570182 573783942 /nfs/dbraw/zinc/78/39/42/573783942.db2.gz DBXXNHYHHNGJCW-SECBINFHSA-N 0 0 199.206 0.754 10 0 ACAERN CC(=O)O[C@@]12C=C(C)NC(=O)[C@@H]1CC2 238109660 573783964 /nfs/dbraw/zinc/78/39/64/573783964.db2.gz OYHVIBKMRKNSFU-WPRPVWTQSA-N 0 0 195.218 0.732 10 0 ACAERN CC[C@@H](C)[S@](=O)CC(=O)OC 40957082 573783987 /nfs/dbraw/zinc/78/39/87/573783987.db2.gz VMCRKDQHNDYLSA-KBUNVGBDSA-N 0 0 178.253 0.707 10 0 ACAERN C[C@@]1(O)CC[C@](C)(CO)O1 238502863 573783990 /nfs/dbraw/zinc/78/39/90/573783990.db2.gz HMXRZXLTUKMPCI-RQJHMYQMSA-N 0 0 146.186 0.256 10 0 ACAERN CC(=O)[C@]1(O)C[C@@H]2CCC[C@@H]2O1 238111705 573784059 /nfs/dbraw/zinc/78/40/59/573784059.db2.gz SGNZDLZJTZECOT-CIUDSAMLSA-N 0 0 170.208 0.853 10 0 ACAERN CC(=O)[C@]12O[C@H]1CCCC2=O 238110292 573784066 /nfs/dbraw/zinc/78/40/66/573784066.db2.gz SCILTVITJNDQSY-JGVFFNPUSA-N 0 0 154.165 0.466 10 0 ACAERN Cc1ncn(CC(C)(CO)CO)c1C 308737258 573784074 /nfs/dbraw/zinc/78/40/74/573784074.db2.gz MEDVWQNUPLWICC-UHFFFAOYSA-N 0 0 198.266 0.491 10 0 ACAERN C[C@]1(c2ccccc2)C(=O)OC[C@@H]1O 238503534 573784134 /nfs/dbraw/zinc/78/41/34/573784134.db2.gz OJRRBAGNYFFVNV-GXSJLCMTSA-N 0 0 192.214 0.862 10 0 ACAERN Nc1ccc([C@H]2COCC(=O)N2)cc1 108372945 573784153 /nfs/dbraw/zinc/78/41/53/573784153.db2.gz PSKWSTUFBSWVRL-SECBINFHSA-N 0 0 192.218 0.456 10 0 ACAERN O=C1COC[C@H](c2cccc(O)c2)N1 108373283 573784167 /nfs/dbraw/zinc/78/41/67/573784167.db2.gz ZDPKSSQVGBUYLR-SECBINFHSA-N 0 0 193.202 0.580 10 0 ACAERN Nc1ccccc1C[C@@H]1CNC(=O)O1 108372929 573784200 /nfs/dbraw/zinc/78/42/00/573784200.db2.gz CAJOYRAEMJBYLW-MRVPVSSYSA-N 0 0 192.218 0.920 10 0 ACAERN O=C1CNC[C@H](c2ccco2)N1 214960836 573784231 /nfs/dbraw/zinc/78/42/31/573784231.db2.gz FKVSPPAMNDONAR-ZCFIWIBFSA-N 0 0 166.180 0.040 10 0 ACAERN C[C@H]1C[C@@H](O)CC[S@@]1=O 238503004 573784250 /nfs/dbraw/zinc/78/42/50/573784250.db2.gz QVDQSBLRGUFCIC-WATHFIQWSA-N 0 0 148.227 0.278 10 0 ACAERN On1ccnc1Br 100240653 573784260 /nfs/dbraw/zinc/78/42/60/573784260.db2.gz JZZLMFDMGUJMJO-UHFFFAOYSA-N 0 0 162.974 0.883 10 0 ACAERN COc1nnc2ccc(Cl)nn12 87117127 573784268 /nfs/dbraw/zinc/78/42/68/573784268.db2.gz JGHXXKBBEXLKMN-UHFFFAOYSA-N 0 0 184.586 0.786 10 0 ACAERN CC(C)[C@@H]1NC(=O)CC[C@H]1C(N)=O 215398604 573784270 /nfs/dbraw/zinc/78/42/70/573784270.db2.gz ZXISPFSNVFDCKO-SVRRBLITSA-N 0 0 184.239 0.023 10 0 ACAERN C[C@@H](OC1C[C@@H]2CC[C@H](C1)[NH2+]2)C(=O)[O-] 108375203 573784310 /nfs/dbraw/zinc/78/43/10/573784310.db2.gz VLNJZSWDUJSLJR-JSXQXQAOSA-N 0 0 199.250 0.759 10 0 ACAERN C[C@]1(c2ccccc2)C(=O)OC[C@H]1O 238503576 573784318 /nfs/dbraw/zinc/78/43/18/573784318.db2.gz OJRRBAGNYFFVNV-MWLCHTKSSA-N 0 0 192.214 0.862 10 0 ACAERN CC(=O)O[C@]12CC[C@H](CO)[C@H]1C2 238109600 573784381 /nfs/dbraw/zinc/78/43/81/573784381.db2.gz MXKPVUCGOURBIE-HLTSFMKQSA-N 0 0 170.208 0.711 10 0 ACAERN NC(=O)C[C@H]1CC[C@]2(CNC(=O)C2)C1 215399681 573784416 /nfs/dbraw/zinc/78/44/16/573784416.db2.gz MZXOFOJOLHVHTC-XCBNKYQSSA-N 0 0 196.250 0.168 10 0 ACAERN O=C([O-])/C=C\C[NH2+]C[C@@H]1CCC[C@H]1O 308431422 573784417 /nfs/dbraw/zinc/78/44/17/573784417.db2.gz DVEMRIINRSHRKX-UESWHYPVSA-N 0 0 199.250 0.378 10 0 ACAERN C[C@H](O)[C@@H](C)NCC(F)(F)F 87127209 573784448 /nfs/dbraw/zinc/78/44/48/573784448.db2.gz LSXLHZHSKNRJBE-UHNVWZDZSA-N 0 0 171.162 0.908 10 0 ACAERN NC(=O)[C@]12CCCC[C@@H]1NC(=O)CC2 215407536 573783853 /nfs/dbraw/zinc/78/38/53/573783853.db2.gz PHRZLTULOHZMAD-XVKPBYJWSA-N 0 0 196.250 0.311 10 0 ACAERN C[C@@H](O)CN(C)c1ncc(C=O)cn1 126407227 573787131 /nfs/dbraw/zinc/78/71/31/573787131.db2.gz QTNLVGHFPXEBPC-SSDOTTSWSA-N 0 0 195.222 0.106 10 0 ACAERN CO[C@H](C)Cc1noc([C@H](C)N)n1 127175833 573787143 /nfs/dbraw/zinc/78/71/43/573787143.db2.gz PMCXCTYZVBTSGA-RITPCOANSA-N 0 0 185.227 0.667 10 0 ACAERN CC(=O)N[C@@H]1C(=O)SCC1(C)C 238113529 573787150 /nfs/dbraw/zinc/78/71/50/573787150.db2.gz TVCFRXCHCMSUNH-ZCFIWIBFSA-N 0 0 187.264 0.791 10 0 ACAERN CC(=O)Oc1ccc(C=O)nc1 238114884 573787155 /nfs/dbraw/zinc/78/71/55/573787155.db2.gz DPWVLEKFIKGXKV-UHFFFAOYSA-N 0 0 165.148 0.819 10 0 ACAERN C[C@]([NH3+])(Cc1ccc[nH]1)C(=O)[O-] 238517891 573787159 /nfs/dbraw/zinc/78/71/59/573787159.db2.gz STFVIVWXQQUPFN-QMMMGPOBSA-N 0 0 168.196 0.359 10 0 ACAERN CC(=O)C[C@@H](O)[C@@H]1CCOC1 238114386 573787218 /nfs/dbraw/zinc/78/72/18/573787218.db2.gz XMAAXWMDQJIFIM-HTQZYQBOSA-N 0 0 158.197 0.363 10 0 ACAERN CC(=O)N[C@@H]1C=C[C@H]2OC(C)(C)O[C@@H]12 238114376 573787225 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573787298 /nfs/dbraw/zinc/78/72/98/573787298.db2.gz HBYYDUIRSUWWBX-YFKPBYRVSA-N 0 0 171.200 0.106 10 0 ACAERN O=c1c[n+]([O-])c2cccc3c2n1CC3 100284094 573787307 /nfs/dbraw/zinc/78/73/07/573787307.db2.gz SZJMXWYWIRULAI-UHFFFAOYSA-N 0 0 188.186 0.191 10 0 ACAERN CCNCc1noc(OC)n1 87117491 573787316 /nfs/dbraw/zinc/78/73/16/573787316.db2.gz UMGFVBGAFZKPDU-UHFFFAOYSA-N 0 0 157.173 0.188 10 0 ACAERN O=Cc1ccccc1C1(Cl)NN1 238517118 573787334 /nfs/dbraw/zinc/78/73/34/573787334.db2.gz BMMTZEYFRONYOM-UHFFFAOYSA-N 0 0 182.610 0.956 10 0 ACAERN C[C@]12CCC[C@H](O)[C@@H]1C(=O)NC(=O)C2 238517253 573787343 /nfs/dbraw/zinc/78/73/43/573787343.db2.gz ORUSTWCQUSTEOQ-SKWCMTHISA-N 0 0 197.234 0.200 10 0 ACAERN CC(=O)C[C@@H](O)[C@@H]1CCCCO1 238114313 573787353 /nfs/dbraw/zinc/78/73/53/573787353.db2.gz NGDADEQGAHQMJC-BDAKNGLRSA-N 0 0 172.224 0.896 10 0 ACAERN C[C@@H]1C(=O)C[C@@H]2[C@@H](O)CC[C@@H]12 238518277 573787358 /nfs/dbraw/zinc/78/73/58/573787358.db2.gz ZAYPFICVISRELX-XAMCCFCMSA-N 0 0 154.209 0.982 10 0 ACAERN C[C@]([NH3+])(Cc1ccc(N)cn1)C(=O)[O-] 238517716 573787374 /nfs/dbraw/zinc/78/73/74/573787374.db2.gz MUXFSPZVHZKXKB-VIFPVBQESA-N 0 0 195.222 0.008 10 0 ACAERN CC/C=C\C(=O)N(CCO)C1CC1 308433894 573787379 /nfs/dbraw/zinc/78/73/79/573787379.db2.gz VAISHDNUKLFABV-ARJAWSKDSA-N 0 0 183.251 0.936 10 0 ACAERN CCOc1n[nH]c(CC)n1 87117081 573787382 /nfs/dbraw/zinc/78/73/82/573787382.db2.gz RCIRUAQQGFIRRY-UHFFFAOYSA-N 0 0 141.174 0.766 10 0 ACAERN O=C([O-])/C=C\C[NH2+]CC[C@@H]1CCCO1 308434138 573787388 /nfs/dbraw/zinc/78/73/88/573787388.db2.gz JKZUBSYFBNABCJ-LVXRCVOFSA-N 0 0 199.250 0.786 10 0 ACAERN COC(=O)CC/C(C)=C/CO 33839433 573787429 /nfs/dbraw/zinc/78/74/29/573787429.db2.gz PQOBTUTWNHKPOV-FNORWQNLSA-N 0 0 158.197 0.878 10 0 ACAERN NO[C@@H](CO)c1ccccc1F 258426149 573787460 /nfs/dbraw/zinc/78/74/60/573787460.db2.gz CKFDOLOOZXBUCQ-QMMMGPOBSA-N 0 0 171.171 0.749 10 0 ACAERN COCC(COC)n1ccc(N)n1 384890799 573787465 /nfs/dbraw/zinc/78/74/65/573787465.db2.gz YBBSITULIJHPMG-UHFFFAOYSA-N 0 0 185.227 0.130 10 0 ACAERN C[C@]12CCC[C@H](OC1=O)C2=O 238517663 573787468 /nfs/dbraw/zinc/78/74/68/573787468.db2.gz FRJMIAZEGXYLBL-YLWLKBPMSA-N 0 0 154.165 0.671 10 0 ACAERN CN1C(=O)NC[C@H]1c1ccc[nH]1 259188084 573787469 /nfs/dbraw/zinc/78/74/69/573787469.db2.gz XRKOVDJYCIQRAJ-ZETCQYMHSA-N 0 0 165.196 0.711 10 0 ACAERN CS(=O)(=O)[C@H]1CCC[C@H](CO)C1 87119224 573787514 /nfs/dbraw/zinc/78/75/14/573787514.db2.gz CMIUQFYKGRSLFV-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN Cc1cc2nn(C)c(N)c2c(=O)[nH]1 238521457 573787543 /nfs/dbraw/zinc/78/75/43/573787543.db2.gz JFHCMVDZJWIHBE-UHFFFAOYSA-N 0 0 178.195 0.152 10 0 ACAERN CC(C)C[C@@H](CO)ON 257874167 573787570 /nfs/dbraw/zinc/78/75/70/573787570.db2.gz YTXYUYTXUGKEDR-LURJTMIESA-N 0 0 133.191 0.284 10 0 ACAERN CCOc1nc(CNC)no1 87117480 573787607 /nfs/dbraw/zinc/78/76/07/573787607.db2.gz ODAADUDDMVFIHZ-UHFFFAOYSA-N 0 0 157.173 0.188 10 0 ACAERN c1cnc(-c2ccncn2)nc1 72190588 573787638 /nfs/dbraw/zinc/78/76/38/573787638.db2.gz FXLFSLGEPUVFNN-UHFFFAOYSA-N 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/nfs/dbraw/zinc/78/77/68/573787768.db2.gz IZQWFXVARKNDIB-SFYZADRCSA-N 0 0 172.180 0.032 10 0 ACAERN COc1nnc2cc(Cl)ncn12 87117133 573787802 /nfs/dbraw/zinc/78/78/02/573787802.db2.gz ZGDJEKADGZBKAW-UHFFFAOYSA-N 0 0 184.586 0.786 10 0 ACAERN Cc1ncccc1C(=O)NC#N 87123161 573787082 /nfs/dbraw/zinc/78/70/82/573787082.db2.gz DZXODJYAXRZCGC-UHFFFAOYSA-N 0 0 161.164 0.601 10 0 ACAERN C[C@@H](O)c1nc([C@H]2CCCN2C)no1 257878252 573794152 /nfs/dbraw/zinc/79/41/52/573794152.db2.gz BEOAZPZVVIXTDV-RNFRBKRXSA-N 0 0 197.238 0.890 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1nnnn1C 87139535 573794164 /nfs/dbraw/zinc/79/41/64/573794164.db2.gz NNMJGGHLQKFFLF-CRCLSJGQSA-N 0 0 188.256 0.072 10 0 ACAERN CCOC(=O)C[C@@H]1C[C@H]1O 259569025 573794172 /nfs/dbraw/zinc/79/41/72/573794172.db2.gz JBIFRINCRMUJGM-NTSWFWBYSA-N 0 0 144.170 0.320 10 0 ACAERN CNC(=O)Nc1cc(C)c(N)cn1 125118707 573794203 /nfs/dbraw/zinc/79/42/03/573794203.db2.gz QUDPRNSXFBNGSA-UHFFFAOYSA-N 0 0 180.211 0.724 10 0 ACAERN [NH3+]C[C@H](Nc1cccc(F)c1)C(=O)[O-] 84180526 573794248 /nfs/dbraw/zinc/79/42/48/573794248.db2.gz LYXBYXOPLLNIHG-QMMMGPOBSA-N 0 0 198.197 0.650 10 0 ACAERN Cn1ccnc1[C@@H]1CC[C@H](O)O1 238521582 573794252 /nfs/dbraw/zinc/79/42/52/573794252.db2.gz RBCYVTPUQJIBKV-NKWVEPMBSA-N 0 0 168.196 0.590 10 0 ACAERN CC/C(=C\CO)C(=O)OC 84202817 573794263 /nfs/dbraw/zinc/79/42/63/573794263.db2.gz YQMLKXGVMBLSLD-GQCTYLIASA-N 0 0 144.170 0.488 10 0 ACAERN Cc1cc(Cl)nn(CO)c1=O 238521497 573794290 /nfs/dbraw/zinc/79/42/90/573794290.db2.gz OBYBGHUYGAHPBS-UHFFFAOYSA-N 0 0 174.587 0.155 10 0 ACAERN CC(=O)[C@]1(O)CCCC[C@@]1(C)O 238104413 573794306 /nfs/dbraw/zinc/79/43/06/573794306.db2.gz LFRMBEVFHJVHRN-RKDXNWHRSA-N 0 0 172.224 0.632 10 0 ACAERN C[C@]12CCOC(=O)C1=C(O)C2 238520558 573794310 /nfs/dbraw/zinc/79/43/10/573794310.db2.gz VFCGEYIVGNEZBH-HTRCEHHLSA-N 0 0 154.165 0.529 10 0 ACAERN O=C1NC(=O)[C@@H]2c3ccccc3C[C@H]12 100291687 573794353 /nfs/dbraw/zinc/79/43/53/573794353.db2.gz LJIBAUVYCANRJD-DTWKUNHWSA-N 0 0 187.198 0.599 10 0 ACAERN CC(=O)Nc1ncnc2[nH]c(C)nc12 238104133 573794356 /nfs/dbraw/zinc/79/43/56/573794356.db2.gz UWSCPEZINFTURZ-UHFFFAOYSA-N 0 0 191.194 0.620 10 0 ACAERN O=C([O-])c1oncc1[C@H]1CCC[NH2+]C1 257878416 573794357 /nfs/dbraw/zinc/79/43/57/573794357.db2.gz VAQQEPCTNNZHLF-LURJTMIESA-N 0 0 196.206 0.840 10 0 ACAERN C[C@H](O)[C@@H](C)Cc1nccn1C 87142332 573794390 /nfs/dbraw/zinc/79/43/90/573794390.db2.gz YZGQNYZRPYXLGD-YUMQZZPRSA-N 0 0 168.240 0.980 10 0 ACAERN C[C@H](O)c1nc([C@H]2CCCN2C)no1 257878248 573794396 /nfs/dbraw/zinc/79/43/96/573794396.db2.gz BEOAZPZVVIXTDV-NKWVEPMBSA-N 0 0 197.238 0.890 10 0 ACAERN C[C@@]1(C[C@H]2CCOC2)COCC(=O)N1 689855947 573794429 /nfs/dbraw/zinc/79/44/29/573794429.db2.gz XCPAOVYTYLSTSN-PSASIEDQSA-N 0 0 199.250 0.318 10 0 ACAERN Cc1nc(S[C@@H](C)[C@@H](C)O)n[nH]1 87139969 573794431 /nfs/dbraw/zinc/79/44/31/573794431.db2.gz VEJRMLHYNBIANQ-UHNVWZDZSA-N 0 0 187.268 0.975 10 0 ACAERN CC(C)[C@@H](CO)S(=O)(=O)C(C)C 259191526 573794440 /nfs/dbraw/zinc/79/44/40/573794440.db2.gz 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JLYYGYULUMQSBW-LURJTMIESA-N 0 0 185.227 0.539 10 0 ACAERN CN1CCN[C@@H](c2nccs2)C1 76187635 573794557 /nfs/dbraw/zinc/79/45/57/573794557.db2.gz RXVYBEMZGXWBNV-SSDOTTSWSA-N 0 0 183.280 0.719 10 0 ACAERN Cc1ncc2c(c1O)C(=O)O[C@@H]2O 238521065 573794560 /nfs/dbraw/zinc/79/45/60/573794560.db2.gz WSJMYHBVWACWQA-ZETCQYMHSA-N 0 0 181.147 0.257 10 0 ACAERN C[N@@H+]1CC[C@H](c2ncc(C(=O)[O-])o2)C1 257878199 573794579 /nfs/dbraw/zinc/79/45/79/573794579.db2.gz ABNWWDVRMNMLQJ-LURJTMIESA-N 0 0 196.206 0.792 10 0 ACAERN C[C@@H]1C[C@@](N)(C(=O)[O-])C(C)(C)[N@@H+]1C 107232330 573794593 /nfs/dbraw/zinc/79/45/93/573794593.db2.gz WDTTUWIZDXYZRH-HZGVNTEJSA-N 0 0 186.255 0.271 10 0 ACAERN CCCCCOC(=O)[C@@H](N)CO 40954228 573794612 /nfs/dbraw/zinc/79/46/12/573794612.db2.gz CITYCTKDKGHBFR-ZETCQYMHSA-N 0 0 175.228 0.039 10 0 ACAERN CC(=O)Nc1nnc(C(C)(C)O)o1 238104730 573794622 /nfs/dbraw/zinc/79/46/22/573794622.db2.gz QVVFFBLOYZWFKC-UHFFFAOYSA-N 0 0 185.183 0.255 10 0 ACAERN C[C@]1(C[C@H]2CCOC2)COCC(=O)N1 689855949 573794624 /nfs/dbraw/zinc/79/46/24/573794624.db2.gz XCPAOVYTYLSTSN-SCZZXKLOSA-N 0 0 199.250 0.318 10 0 ACAERN [NH3+]C[C@@H](Nc1cccc(F)c1)C(=O)[O-] 84180527 573794666 /nfs/dbraw/zinc/79/46/66/573794666.db2.gz LYXBYXOPLLNIHG-MRVPVSSYSA-N 0 0 198.197 0.650 10 0 ACAERN COCCCONC(=O)N1CCC1 308442039 573794671 /nfs/dbraw/zinc/79/46/71/573794671.db2.gz ZETIOPHVQKFZLI-UHFFFAOYSA-N 0 0 188.227 0.370 10 0 ACAERN CC(=O)c1c(C)cn2nnn(C)c12 238119587 573794686 /nfs/dbraw/zinc/79/46/86/573794686.db2.gz WVYNVSRCGQYPGM-UHFFFAOYSA-N 0 0 178.195 0.579 10 0 ACAERN Cc1cccc(N[C@H](C[NH3+])C(=O)[O-])c1 84180622 573794689 /nfs/dbraw/zinc/79/46/89/573794689.db2.gz HYUMZLSMZQMLCV-SECBINFHSA-N 0 0 194.234 0.819 10 0 ACAERN C[C@H]1CCCCN1c1c(N)c(=O)c1=O 100329246 573794700 /nfs/dbraw/zinc/79/47/00/573794700.db2.gz MWEXUGCRBPDHCB-LURJTMIESA-N 0 0 194.234 0.244 10 0 ACAERN Cc1coc([C@@H]2CN(C)CCN2)n1 76188174 573794743 /nfs/dbraw/zinc/79/47/43/573794743.db2.gz YPWLRMLJIUEFTR-QMMMGPOBSA-N 0 0 181.239 0.559 10 0 ACAERN CC(C)(C)OC(=O)c1coc(=O)[nH]1 238103182 573794747 /nfs/dbraw/zinc/79/47/47/573794747.db2.gz BIZVCADQEDIPQX-UHFFFAOYSA-N 0 0 185.179 0.923 10 0 ACAERN C[C@@H](CO)NC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 84202402 573794758 /nfs/dbraw/zinc/79/47/58/573794758.db2.gz ZUHANIKXFZPYKQ-JXUBOQSCSA-N 0 0 195.262 0.696 10 0 ACAERN CNC(=O)Nc1n[nH]c(C)c1N 125125569 573794761 /nfs/dbraw/zinc/79/47/61/573794761.db2.gz MHJYZADCDTYSSW-UHFFFAOYSA-N 0 0 169.188 0.052 10 0 ACAERN CC(C)CCCOC(=O)CN 40952254 573794828 /nfs/dbraw/zinc/79/48/28/573794828.db2.gz VKHWQDPHCQIGKI-UHFFFAOYSA-N 0 0 159.229 0.925 10 0 ACAERN Cc1nc2c(c(NC3CC3)n1)CNC2 257878331 573794874 /nfs/dbraw/zinc/79/48/74/573794874.db2.gz UZQBKSHBCMAKRP-UHFFFAOYSA-N 0 0 190.250 0.963 10 0 ACAERN CC(=O)Nc1nn(C)c(C)c1N 238104671 573794879 /nfs/dbraw/zinc/79/48/79/573794879.db2.gz FHNICPLAKMUFEJ-UHFFFAOYSA-N 0 0 168.200 0.269 10 0 ACAERN CC(=O)[C@@]1(O)C=CCC1 238104101 573794886 /nfs/dbraw/zinc/79/48/86/573794886.db2.gz IGUDOHAAFIOHMB-SSDOTTSWSA-N 0 0 126.155 0.657 10 0 ACAERN Cc1cccc(N[C@@H](C[NH3+])C(=O)[O-])c1 84180619 573794897 /nfs/dbraw/zinc/79/48/97/573794897.db2.gz HYUMZLSMZQMLCV-VIFPVBQESA-N 0 0 194.234 0.819 10 0 ACAERN [NH3+]C[C@H](Nc1ccc(F)cc1)C(=O)[O-] 84180559 573794899 /nfs/dbraw/zinc/79/48/99/573794899.db2.gz ZZRFXIWXHYWPGB-QMMMGPOBSA-N 0 0 198.197 0.650 10 0 ACAERN CC(=O)CC[C@@]1(O)CCCO1 238104303 573794918 /nfs/dbraw/zinc/79/49/18/573794918.db2.gz AQWONCKMMSLOGK-MRVPVSSYSA-N 0 0 158.197 0.855 10 0 ACAERN C[C@@]1(C[C@@H]2CCOC2)COCC(=O)N1 689855951 573794928 /nfs/dbraw/zinc/79/49/28/573794928.db2.gz XCPAOVYTYLSTSN-WCBMZHEXSA-N 0 0 199.250 0.318 10 0 ACAERN CNC(=O)N(C)c1ccncc1N 125119011 573794932 /nfs/dbraw/zinc/79/49/32/573794932.db2.gz CWRYFVANVPFYSM-UHFFFAOYSA-N 0 0 180.211 0.439 10 0 ACAERN COC(=O)Cn1ccc2c1cnn2C 259569012 573794936 /nfs/dbraw/zinc/79/49/36/573794936.db2.gz JBDCKPAZLHZPJD-UHFFFAOYSA-N 0 0 193.206 0.548 10 0 ACAERN CC(=O)[C@]1(Cl)CCO[C@]1(C)O 238103296 573795024 /nfs/dbraw/zinc/79/50/24/573795024.db2.gz DQQPIVMGLYTPDS-NKWVEPMBSA-N 0 0 178.615 0.682 10 0 ACAERN O=C1NC(=O)[C@@H]2Cc3ccccc3[C@@H]12 100291684 573795034 /nfs/dbraw/zinc/79/50/34/573795034.db2.gz LJIBAUVYCANRJD-RKDXNWHRSA-N 0 0 187.198 0.599 10 0 ACAERN CC(=O)CC[C@@H]1CCO[C@H]1O 238102740 573795051 /nfs/dbraw/zinc/79/50/51/573795051.db2.gz ABAAYAMEHLYFCA-HTQZYQBOSA-N 0 0 158.197 0.711 10 0 ACAERN CC(=O)[C@]1(O)C[C@H]2C=C[C@@H]1C2 238104696 573795060 /nfs/dbraw/zinc/79/50/60/573795060.db2.gz QTVGVQJOGWMSML-DJLDLDEBSA-N 0 0 152.193 0.903 10 0 ACAERN COCCOC(=O)c1cnoc1C 308442595 573795070 /nfs/dbraw/zinc/79/50/70/573795070.db2.gz ZNQVXEWIBMEOKX-UHFFFAOYSA-N 0 0 185.179 0.786 10 0 ACAERN CC(=O)CC[C@@H]1CNC(=O)C1 238102855 573795072 /nfs/dbraw/zinc/79/50/72/573795072.db2.gz QGMGQBXVGLKXQB-ZETCQYMHSA-N 0 0 155.197 0.492 10 0 ACAERN C[C@]12CCO[C@H]1[C@@H](O)C2 238521067 573795075 /nfs/dbraw/zinc/79/50/75/573795075.db2.gz VDYLNNFQTDYJGK-LYFYHCNISA-N 0 0 128.171 0.546 10 0 ACAERN Cc1nc(S[C@H](C)[C@H](C)O)n[nH]1 87139979 573795098 /nfs/dbraw/zinc/79/50/98/573795098.db2.gz VEJRMLHYNBIANQ-CRCLSJGQSA-N 0 0 187.268 0.975 10 0 ACAERN Cc1cnccc1CC[NH2+]C1COC1 308729641 573795103 /nfs/dbraw/zinc/79/51/03/573795103.db2.gz ISTAATVZZRZTLT-UHFFFAOYSA-N 0 0 192.262 0.921 10 0 ACAERN O=S(=O)([O-])c1ccc2c(c1)C[NH2+]C2 214978205 573795165 /nfs/dbraw/zinc/79/51/65/573795165.db2.gz QUAFPGJMTIBFID-UHFFFAOYSA-N 0 0 199.231 0.537 10 0 ACAERN CCCC[S@@](=O)CC(=O)OC 40959490 573795190 /nfs/dbraw/zinc/79/51/90/573795190.db2.gz RVZACKUSELFFFO-NSHDSACASA-N 0 0 178.253 0.708 10 0 ACAERN CCCC[S@](=O)CC(=O)OC 40959493 573795197 /nfs/dbraw/zinc/79/51/97/573795197.db2.gz RVZACKUSELFFFO-LLVKDONJSA-N 0 0 178.253 0.708 10 0 ACAERN c1nc2c([nH]1)CCCN2 100306830 573795203 /nfs/dbraw/zinc/79/52/03/573795203.db2.gz AIAJYBLPGVBVSS-UHFFFAOYSA-N 0 0 123.159 0.768 10 0 ACAERN Cc1ncc2c(c1O)[C@H](O)O[C@@H]2O 238521094 573795205 /nfs/dbraw/zinc/79/52/05/573795205.db2.gz HMARCGRMJMSIGK-JGVFFNPUSA-N 0 0 183.163 0.108 10 0 ACAERN NC(=O)[C@H]1CCNc2cc(O)ccc21 257878263 573795212 /nfs/dbraw/zinc/79/52/12/573795212.db2.gz UZCGFXNEDALLKW-QMMMGPOBSA-N 0 0 192.218 0.777 10 0 ACAERN CC(=O)Nc1nccc(C(N)=S)n1 238103602 573795243 /nfs/dbraw/zinc/79/52/43/573795243.db2.gz CRZXTTMHJWHGHL-UHFFFAOYSA-N 0 0 196.235 0.069 10 0 ACAERN CC(C)CCCOC(=O)[C@H](N)CO 40952222 573795285 /nfs/dbraw/zinc/79/52/85/573795285.db2.gz CWQXZKRRZUBSEI-MRVPVSSYSA-N 0 0 189.255 0.285 10 0 ACAERN COC[C@H](C)O[C@@H](C)[C@H](C)O 131229355 573795353 /nfs/dbraw/zinc/79/53/53/573795353.db2.gz IKFSUIQQTNZDRS-FXQIFTODSA-N 0 0 162.229 0.807 10 0 ACAERN CC(=O)[C@]1(O)CCCC[C@]1(C)O 238104504 573795360 /nfs/dbraw/zinc/79/53/60/573795360.db2.gz LFRMBEVFHJVHRN-DTWKUNHWSA-N 0 0 172.224 0.632 10 0 ACAERN Cn1ccnc1SCC(N)=S 238520217 573795370 /nfs/dbraw/zinc/79/53/70/573795370.db2.gz ZQFZHMWTGGUUEK-UHFFFAOYSA-N 0 0 187.293 0.798 10 0 ACAERN C[C@@H]1N(C)CCC[C@]1([NH3+])CC(=O)[O-] 107232415 573795403 /nfs/dbraw/zinc/79/54/03/573795403.db2.gz UBSZTJDOQKPFTG-CBAPKCEASA-N 0 0 186.255 0.273 10 0 ACAERN CC(=O)[C@]1(O)CC=C[C@@H](O)C1 238104033 573795479 /nfs/dbraw/zinc/79/54/79/573795479.db2.gz CUFQEGKGLXXFCE-SFYZADRCSA-N 0 0 156.181 0.017 10 0 ACAERN OCCc1nnc2cc(Cl)ccn12 257878159 573795494 /nfs/dbraw/zinc/79/54/94/573795494.db2.gz UXVHQDYYUAYJDW-UHFFFAOYSA-N 0 0 197.625 0.918 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1nncn1C 87139739 573795497 /nfs/dbraw/zinc/79/54/97/573795497.db2.gz JTYOJDIXJIVVPB-PHDIDXHHSA-N 0 0 187.268 0.677 10 0 ACAERN Cc1cc2n[nH]nc2ccc1=O 238521573 573795502 /nfs/dbraw/zinc/79/55/02/573795502.db2.gz HCICXSNYEZMXMZ-UHFFFAOYSA-N 0 0 161.164 0.627 10 0 ACAERN C[C@@H]1CCCCN1c1c(N)c(=O)c1=O 100329242 573795520 /nfs/dbraw/zinc/79/55/20/573795520.db2.gz MWEXUGCRBPDHCB-ZCFIWIBFSA-N 0 0 194.234 0.244 10 0 ACAERN C[N@@H+]1CC[C@@H](c2ncc(C(=O)[O-])o2)C1 257878203 573795530 /nfs/dbraw/zinc/79/55/30/573795530.db2.gz ABNWWDVRMNMLQJ-ZCFIWIBFSA-N 0 0 196.206 0.792 10 0 ACAERN C[C@H](O)[C@H](C)c1cncnc1 87142164 573795535 /nfs/dbraw/zinc/79/55/35/573795535.db2.gz MLRCVRLOEQPBPW-BQBZGAKWSA-N 0 0 152.197 0.961 10 0 ACAERN CC(=O)CC[C@@H]1OCCC[C@H]1O 238103188 573795587 /nfs/dbraw/zinc/79/55/87/573795587.db2.gz CASFIHXRRUIZBA-BDAKNGLRSA-N 0 0 172.224 0.896 10 0 ACAERN CC(=O)[C@]1(O)CCC=C[C@H]1O 238104218 573795600 /nfs/dbraw/zinc/79/56/00/573795600.db2.gz WVMXHQSQCLCXFX-HTQZYQBOSA-N 0 0 156.181 0.017 10 0 ACAERN O=C([O-])/C=C\C[N@H+]1CC[C@H](CCO)C1 308442125 573795607 /nfs/dbraw/zinc/79/56/07/573795607.db2.gz YXXBUZMFNIKIQX-JKERVTFKSA-N 0 0 199.250 0.332 10 0 ACAERN C[C@@H](Cc1nccn1C)[C@@H](C)O 87142326 573795608 /nfs/dbraw/zinc/79/56/08/573795608.db2.gz YZGQNYZRPYXLGD-JGVFFNPUSA-N 0 0 168.240 0.980 10 0 ACAERN CCOC(=O)C[C@H]1C[C@@H]1O 259569032 573795626 /nfs/dbraw/zinc/79/56/26/573795626.db2.gz JBIFRINCRMUJGM-RITPCOANSA-N 0 0 144.170 0.320 10 0 ACAERN CN1CCN[C@@H](c2ncco2)C1 76188173 573795636 /nfs/dbraw/zinc/79/56/36/573795636.db2.gz FCAFEKQDGSGXBV-SSDOTTSWSA-N 0 0 167.212 0.251 10 0 ACAERN C[C@H](Sc1nc[nH]n1)[C@@H](C)O 87139553 573795639 /nfs/dbraw/zinc/79/56/39/573795639.db2.gz ICRAGRRHVCNALK-UHNVWZDZSA-N 0 0 173.241 0.666 10 0 ACAERN Cc1c[nH]c2c(=O)ccn(C)c2c1=O 238520282 573795691 /nfs/dbraw/zinc/79/56/91/573795691.db2.gz MDJJQLSJRFZDNH-UHFFFAOYSA-N 0 0 190.202 0.535 10 0 ACAERN CNC(=O)Nc1ccncc1N 125120950 573795697 /nfs/dbraw/zinc/79/56/97/573795697.db2.gz PUILUZXXAYRQCS-UHFFFAOYSA-N 0 0 166.184 0.415 10 0 ACAERN C[C@]12CCOC[C@H]1[C@@H]2NC(N)=O 238520829 573795719 /nfs/dbraw/zinc/79/57/19/573795719.db2.gz YXGOIZWUOXHINR-HAFWLYHUSA-N 0 0 170.212 0.080 10 0 ACAERN CCCS(=O)(=O)C1(N)CC1 259189209 573795741 /nfs/dbraw/zinc/79/57/41/573795741.db2.gz JELOOLSMYOTXIQ-UHFFFAOYSA-N 0 0 163.242 0.260 10 0 ACAERN CN1CCN[C@H](c2ncccn2)C1 76187806 573795745 /nfs/dbraw/zinc/79/57/45/573795745.db2.gz QZXRFLMKEBMLCJ-QMMMGPOBSA-N 0 0 178.239 0.053 10 0 ACAERN CC/C=C\C(=O)OCCOC(N)=O 308440294 573795777 /nfs/dbraw/zinc/79/57/77/573795777.db2.gz YTPFCYQBKRFAMG-ARJAWSKDSA-N 0 0 187.195 0.591 10 0 ACAERN CC(O)=CC(=O)C1CCOCC1 259190387 573795783 /nfs/dbraw/zinc/79/57/83/573795783.db2.gz NUSRIBJLLPXXET-UHFFFAOYSA-N 0 0 170.208 0.961 10 0 ACAERN Cc1ncc2c(c1O)[C@H](O)OCC2 238520279 573795793 /nfs/dbraw/zinc/79/57/93/573795793.db2.gz DDERXOOLCUGZRM-SECBINFHSA-N 0 0 181.191 0.659 10 0 ACAERN CC(C)CC(=O)C(=N)N 238119916 573795867 /nfs/dbraw/zinc/79/58/67/573795867.db2.gz UEMYPJSMXWHVFB-UHFFFAOYSA-N 0 0 128.175 0.538 10 0 ACAERN O=C([O-])/C=C\C[N@H+]1CC[C@@H](CCO)C1 308442124 573795873 /nfs/dbraw/zinc/79/58/73/573795873.db2.gz YXXBUZMFNIKIQX-IYABHPQVSA-N 0 0 199.250 0.332 10 0 ACAERN C[C@@H](O)[C@@H](C)OC[C@H]1CCOC1 131227420 573795893 /nfs/dbraw/zinc/79/58/93/573795893.db2.gz QUKPVGOQLLVMQR-HLTSFMKQSA-N 0 0 174.240 0.809 10 0 ACAERN COC(=O)C=CNCc1nc(C)no1 308440580 573795902 /nfs/dbraw/zinc/79/59/02/573795902.db2.gz ZIFRHDWXGVNGML-ARJAWSKDSA-N 0 0 197.194 0.154 10 0 ACAERN CC(C)(C(N)=O)C(=O)c1ccco1 238104342 573795903 /nfs/dbraw/zinc/79/59/03/573795903.db2.gz ZZPCBHSWCRPKGF-UHFFFAOYSA-N 0 0 181.191 0.974 10 0 ACAERN CCc1cnc(CNC/C=C\CO)o1 717557000 573795943 /nfs/dbraw/zinc/79/59/43/573795943.db2.gz TYFAIQQDYHKGPF-ARJAWSKDSA-N 0 0 196.250 0.875 10 0 ACAERN Cn1ccnc1[C@@H]1CC[C@@H](O)O1 238521556 573795947 /nfs/dbraw/zinc/79/59/47/573795947.db2.gz RBCYVTPUQJIBKV-BQBZGAKWSA-N 0 0 168.196 0.590 10 0 ACAERN CN1CCN[C@H](c2ncccc2F)C1 76187786 573795984 /nfs/dbraw/zinc/79/59/84/573795984.db2.gz YYEBJBGYMRQQBH-VIFPVBQESA-N 0 0 195.241 0.797 10 0 ACAERN CC(C)(C)[C@H]1OC(=O)[C@H]2CC(=O)CN21 238104500 573796065 /nfs/dbraw/zinc/79/60/65/573796065.db2.gz UCAXJZSOXIHODN-VXNVDRBHSA-N 0 0 197.234 0.559 10 0 ACAERN COc1ccc(CNCNN)cc1 259188710 573796099 /nfs/dbraw/zinc/79/60/99/573796099.db2.gz VPDNMIQRUSYPDW-UHFFFAOYSA-N 0 0 181.239 0.206 10 0 ACAERN CCc1cnc(CNC/C=C/CO)o1 717557002 573796104 /nfs/dbraw/zinc/79/61/04/573796104.db2.gz TYFAIQQDYHKGPF-ONEGZZNKSA-N 0 0 196.250 0.875 10 0 ACAERN CCOC(=O)C[C@@H]1C[C@@H]1O 259569035 573796113 /nfs/dbraw/zinc/79/61/13/573796113.db2.gz JBIFRINCRMUJGM-WDSKDSINSA-N 0 0 144.170 0.320 10 0 ACAERN Cc1ncc2c(c1O)[C@H](O)O[C@H]2O 238521190 573796125 /nfs/dbraw/zinc/79/61/25/573796125.db2.gz HMARCGRMJMSIGK-HTQZYQBOSA-N 0 0 183.163 0.108 10 0 ACAERN COC(=O)CCC(=O)N1CC(F)C1 308442623 573796142 /nfs/dbraw/zinc/79/61/42/573796142.db2.gz ZOKCMTDTOVXITL-UHFFFAOYSA-N 0 0 189.186 0.120 10 0 ACAERN CCOC(=O)CC[C@H]1C[C@@H]1O 259569263 573796153 /nfs/dbraw/zinc/79/61/53/573796153.db2.gz JDSUQLIEAKKNEQ-BQBZGAKWSA-N 0 0 158.197 0.711 10 0 ACAERN CNC(=O)Nc1c(N)c(C)nn1C 125125815 573796166 /nfs/dbraw/zinc/79/61/66/573796166.db2.gz QBABMKGQZKLLOA-UHFFFAOYSA-N 0 0 183.215 0.062 10 0 ACAERN Cc1ncc2c(c1O)C(=O)NCC2 238520226 573796184 /nfs/dbraw/zinc/79/61/84/573796184.db2.gz DVLHFZLBUXXAQH-UHFFFAOYSA-N 0 0 178.191 0.382 10 0 ACAERN COC[C@@H](C)O[C@H](C)[C@H](C)O 131229559 573796219 /nfs/dbraw/zinc/79/62/19/573796219.db2.gz IKFSUIQQTNZDRS-GJMOJQLCSA-N 0 0 162.229 0.807 10 0 ACAERN C[C@]1(C[C@@H]2CCOC2)COCC(=O)N1 689855953 573796222 /nfs/dbraw/zinc/79/62/22/573796222.db2.gz XCPAOVYTYLSTSN-WPRPVWTQSA-N 0 0 199.250 0.318 10 0 ACAERN O=C1CCC(=O)N1C[C@@H]1CCC[C@H]1O 84234860 573804454 /nfs/dbraw/zinc/80/44/54/573804454.db2.gz BBAWYTQNPCAXBW-JGVFFNPUSA-N 0 0 197.234 0.296 10 0 ACAERN CC[C@H](CO)C(=O)O[C@H](C)C(C)=O 308439663 573804468 /nfs/dbraw/zinc/80/44/68/573804468.db2.gz YJUZTIDKCSHFBY-HTQZYQBOSA-N 0 0 188.223 0.526 10 0 ACAERN Cc1ccc(N)c(NCC(N)=O)c1 87149471 573804470 /nfs/dbraw/zinc/80/44/70/573804470.db2.gz GEILVCBBDLADCD-UHFFFAOYSA-N 0 0 179.223 0.474 10 0 ACAERN [O-]c1cnn([C@H]2CCC[NH2+]2)c1 257878829 573804502 /nfs/dbraw/zinc/80/45/02/573804502.db2.gz FBWNHVZDRQOSBZ-ZETCQYMHSA-N 0 0 153.185 0.471 10 0 ACAERN C[C@H](O)C(=O)N(C)c1ccc[nH]1 258957071 573804504 /nfs/dbraw/zinc/80/45/04/573804504.db2.gz XLVVCTNPPRANKY-LURJTMIESA-N 0 0 168.196 0.358 10 0 ACAERN CC(=O)C(=O)NCCc1ccccn1 258958533 573804509 /nfs/dbraw/zinc/80/45/09/573804509.db2.gz NUMOEGSOYXPHNL-UHFFFAOYSA-N 0 0 192.218 0.329 10 0 ACAERN N#CNC[C@H]1CCC[C@H]1O 84237399 573804516 /nfs/dbraw/zinc/80/45/16/573804516.db2.gz ZITMAWARBWCONM-RNFRBKRXSA-N 0 0 140.186 0.218 10 0 ACAERN O=C1C[C@@H](O)CCN1C[C@H]1CCCO1 259571278 573804526 /nfs/dbraw/zinc/80/45/26/573804526.db2.gz YQOMYHFILXBYLB-DTWKUNHWSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@@H]1CCO[C@H](C)[C@@H]1O 224687588 573804533 /nfs/dbraw/zinc/80/45/33/573804533.db2.gz SMCRGYRBBQGXEC-FSDSQADBSA-N 0 0 130.187 0.792 10 0 ACAERN OCCc1cnc(C[C@H]2CCOC2)o1 258135479 573803803 /nfs/dbraw/zinc/80/38/03/573803803.db2.gz PMKLSZXTFSAQPI-MRVPVSSYSA-N 0 0 197.234 0.788 10 0 ACAERN Cc1ccc(N)c(NC[C@H](O)CO)c1 87150415 573803810 /nfs/dbraw/zinc/80/38/10/573803810.db2.gz DYGLILFHIUGOCA-QMMMGPOBSA-N 0 0 196.250 0.342 10 0 ACAERN O=S1(=O)CC[C@@H](C2(O)CCC2)C1 257877936 573803814 /nfs/dbraw/zinc/80/38/14/573803814.db2.gz BADSOQJSWAPSSJ-SSDOTTSWSA-N 0 0 190.264 0.336 10 0 ACAERN O[C@@H]1CC[C@H]2N=CO[C@H]2C1 258132772 573803829 /nfs/dbraw/zinc/80/38/29/573803829.db2.gz WWPLVWURYURJOH-QYNIQEEDSA-N 0 0 141.170 0.327 10 0 ACAERN Cn1nc(CNN)c2ccccc21 84242795 573803872 /nfs/dbraw/zinc/80/38/72/573803872.db2.gz WFJDGKVKIAFKNY-UHFFFAOYSA-N 0 0 176.223 0.537 10 0 ACAERN O=C1COCC[C@H]1F 84239430 573803880 /nfs/dbraw/zinc/80/38/80/573803880.db2.gz VGSJEDYSXCSRTQ-SCSAIBSYSA-N 0 0 118.107 0.314 10 0 ACAERN CC(=O)C[C@@H]1C=CNC(=O)C1 238127955 573803905 /nfs/dbraw/zinc/80/39/05/573803905.db2.gz JDWYLRPDHFPVQN-ZETCQYMHSA-N 0 0 153.181 0.615 10 0 ACAERN CCN(CC)C(=O)[C@@H]1CCC(=O)O1 308439476 573803932 /nfs/dbraw/zinc/80/39/32/573803932.db2.gz YHPJIUGUOVWTKE-ZETCQYMHSA-N 0 0 185.223 0.560 10 0 ACAERN Cc1ccc(NC(=N)C(N)=O)nc1 238516311 573803937 /nfs/dbraw/zinc/80/39/37/573803937.db2.gz IVDWUWJBEVRMHM-UHFFFAOYSA-N 0 0 178.195 0.264 10 0 ACAERN O=C1C[C@@H](O)CCN1C[C@@H]1CCCO1 259571279 573803942 /nfs/dbraw/zinc/80/39/42/573803942.db2.gz YQOMYHFILXBYLB-IUCAKERBSA-N 0 0 199.250 0.149 10 0 ACAERN Cc1cc2[nH]c(C)nc(=O)n2n1 238516678 573803965 /nfs/dbraw/zinc/80/39/65/573803965.db2.gz NTAVHHAQSKDWOR-UHFFFAOYSA-N 0 0 164.168 0.034 10 0 ACAERN O=C([O-])[C@@H]1CC[C@](O)(C[NH2+]C2CC2)C1 257878002 573803990 /nfs/dbraw/zinc/80/39/90/573803990.db2.gz RPCLBRAHJVNNAW-GMSGAONNSA-N 0 0 199.250 0.354 10 0 ACAERN O=C1C=CC(=O)N1C[C@@H]1CCC[C@H]1O 84234899 573803993 /nfs/dbraw/zinc/80/39/93/573803993.db2.gz TYIDETCPQXMZIM-JGVFFNPUSA-N 0 0 195.218 0.072 10 0 ACAERN C/C=C(\C)C(=O)O[C@@H](C)C(=O)NC 308438963 573803996 /nfs/dbraw/zinc/80/39/96/573803996.db2.gz XYKNRHYTESUYQE-XPPMVYLVSA-N 0 0 185.223 0.630 10 0 ACAERN O[C@@H]1CCC[C@H]1Cn1cnnc1 84234827 573804002 /nfs/dbraw/zinc/80/40/02/573804002.db2.gz NEJXYRNEDQGPKV-JGVFFNPUSA-N 0 0 167.212 0.439 10 0 ACAERN Cc1nccc([C@H]2C[C@H]2CO)n1 125152650 573804073 /nfs/dbraw/zinc/80/40/73/573804073.db2.gz WJDOYQUKAZKOQJ-YUMQZZPRSA-N 0 0 164.208 0.881 10 0 ACAERN C[C@@H](O)[C@@H](C)n1cc(C=O)nn1 87149292 573804084 /nfs/dbraw/zinc/80/40/84/573804084.db2.gz XSMAWGJJGSAHFW-PHDIDXHHSA-N 0 0 169.184 0.032 10 0 ACAERN Cc1ccc(N)c(NC(CO)CO)c1 87150361 573804089 /nfs/dbraw/zinc/80/40/89/573804089.db2.gz LOTYATZGZNNIGV-UHFFFAOYSA-N 0 0 196.250 0.342 10 0 ACAERN CC(=O)SCNC(=O)C1CC1 238127756 573804127 /nfs/dbraw/zinc/80/41/27/573804127.db2.gz NRQSICCMMPKVSH-UHFFFAOYSA-N 0 0 173.237 0.750 10 0 ACAERN CCOC(=O)CC[C@@H]1C[C@H]1O 259570589 573804217 /nfs/dbraw/zinc/80/42/17/573804217.db2.gz JDSUQLIEAKKNEQ-RNFRBKRXSA-N 0 0 158.197 0.711 10 0 ACAERN O[C@@H]1CCC[C@@H]1Cn1cnnc1 84234834 573804221 /nfs/dbraw/zinc/80/42/21/573804221.db2.gz NEJXYRNEDQGPKV-HTQZYQBOSA-N 0 0 167.212 0.439 10 0 ACAERN Cc1nn(C)c2nc(Cl)nc(N)c12 238516252 573804237 /nfs/dbraw/zinc/80/42/37/573804237.db2.gz JJDZZHJIAYIPLC-UHFFFAOYSA-N 0 0 197.629 0.907 10 0 ACAERN C[C@@]1(Cc2ccco2)OC[C@H](CO)O1 258428766 573804240 /nfs/dbraw/zinc/80/42/40/573804240.db2.gz CDAUIMIGQKMYIQ-VHSXEESVSA-N 0 0 198.218 0.946 10 0 ACAERN CC(=O)Oc1ccn2c1C(=O)CC2 238120471 573804252 /nfs/dbraw/zinc/80/42/52/573804252.db2.gz MSBOHMPSNJDSIP-UHFFFAOYSA-N 0 0 179.175 1.000 10 0 ACAERN [O-]c1cnn([C@@H]2CCC[NH2+]2)c1 257878827 573804253 /nfs/dbraw/zinc/80/42/53/573804253.db2.gz FBWNHVZDRQOSBZ-SSDOTTSWSA-N 0 0 153.185 0.471 10 0 ACAERN Cc1cc(O)cc(=O)n1C 100489076 573804264 /nfs/dbraw/zinc/80/42/64/573804264.db2.gz RFWHKLRIMJXCMZ-UHFFFAOYSA-N 0 0 139.154 0.399 10 0 ACAERN COCC(=O)O[C@@H]1CCCC[C@H]1O 213665357 573804291 /nfs/dbraw/zinc/80/42/91/573804291.db2.gz CMSFEZXUKHSGJQ-HTQZYQBOSA-N 0 0 188.223 0.480 10 0 ACAERN O=C1N[C@H](C[C@H]2CCCOC2)CO1 258134216 573804294 /nfs/dbraw/zinc/80/42/94/573804294.db2.gz CWZOOFKUUTUSQN-HTQZYQBOSA-N 0 0 185.223 0.912 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N(C)C1(C)C 259192358 573804303 /nfs/dbraw/zinc/80/43/03/573804303.db2.gz IGVUSDHCRBOAAX-LURJTMIESA-N 0 0 185.223 0.416 10 0 ACAERN Cc1ccc(NC(=O)C(=O)[O-])c(C)n1 87152470 573804322 /nfs/dbraw/zinc/80/43/22/573804322.db2.gz QFZCTGSMZAPJRG-UHFFFAOYSA-N 0 0 194.190 0.722 10 0 ACAERN O=C([O-])[C@H]1CC[C@@](O)(C[NH2+]C2CC2)C1 257878010 573804334 /nfs/dbraw/zinc/80/43/34/573804334.db2.gz RPCLBRAHJVNNAW-XVKPBYJWSA-N 0 0 199.250 0.354 10 0 ACAERN CCN(CC)C(=O)[C@H]1CCC(=O)O1 308439475 573804349 /nfs/dbraw/zinc/80/43/49/573804349.db2.gz YHPJIUGUOVWTKE-SSDOTTSWSA-N 0 0 185.223 0.560 10 0 ACAERN Cc1nn(C)c2nc(CO)ccc12 238516147 573804352 /nfs/dbraw/zinc/80/43/52/573804352.db2.gz KMYSSLDPFCOMJN-UHFFFAOYSA-N 0 0 177.207 0.769 10 0 ACAERN C[C@@H](O)CN1C(=O)C[C@H](C2CC2)N1C 257878023 573804361 /nfs/dbraw/zinc/80/43/61/573804361.db2.gz RPDIUMIFAKODDM-VXNVDRBHSA-N 0 0 198.266 0.225 10 0 ACAERN Cc1nccc([C@@H]2C[C@H]2CO)n1 125152447 573804378 /nfs/dbraw/zinc/80/43/78/573804378.db2.gz WJDOYQUKAZKOQJ-JGVFFNPUSA-N 0 0 164.208 0.881 10 0 ACAERN O=C1C=CC(=O)N1C[C@H]1CCC[C@@H]1O 84234906 573804379 /nfs/dbraw/zinc/80/43/79/573804379.db2.gz TYIDETCPQXMZIM-SFYZADRCSA-N 0 0 195.218 0.072 10 0 ACAERN CCS(=O)(=O)[C@@H](C)C[C@H](C)O 405110838 573804412 /nfs/dbraw/zinc/80/44/12/573804412.db2.gz SHZFQNQUPNEAKZ-BQBZGAKWSA-N 0 0 180.269 0.581 10 0 ACAERN O[C@@H]1CC[C@@H]2N=CO[C@H]2C1 258132775 573805266 /nfs/dbraw/zinc/80/52/66/573805266.db2.gz WWPLVWURYURJOH-VQVTYTSYSA-N 0 0 141.170 0.327 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@@H](O)c1nnc(C)n1C 689991805 573805277 /nfs/dbraw/zinc/80/52/77/573805277.db2.gz MHDNHPYRJDSHBX-XLPZGREQSA-N 0 0 197.238 0.192 10 0 ACAERN Cc1nccc([C@@H]2C[C@@H]2CO)n1 125151979 573805317 /nfs/dbraw/zinc/80/53/17/573805317.db2.gz WJDOYQUKAZKOQJ-HTQZYQBOSA-N 0 0 164.208 0.881 10 0 ACAERN COC(=O)[C@H](NC(N)=S)C(C)C 43435660 573805320 /nfs/dbraw/zinc/80/53/20/573805320.db2.gz IXJMRSQMFXDXJB-RXMQYKEDSA-N 0 0 190.268 0.017 10 0 ACAERN CCS(=O)(=O)[C@H](C)C[C@H](C)O 405110840 573805327 /nfs/dbraw/zinc/80/53/27/573805327.db2.gz SHZFQNQUPNEAKZ-NKWVEPMBSA-N 0 0 180.269 0.581 10 0 ACAERN Cn1ccn2c(C[NH3+])cnc12 238515723 573805329 /nfs/dbraw/zinc/80/53/29/573805329.db2.gz OSSAAVKIYGUDAZ-UHFFFAOYSA-N 0 0 150.185 0.132 10 0 ACAERN CC[C@@H](F)CN(C)[C@H]1CCNC1=O 308439425 573804566 /nfs/dbraw/zinc/80/45/66/573804566.db2.gz YGBFBZSMFJBEDD-SFYZADRCSA-N 0 0 188.246 0.555 10 0 ACAERN C[C@]([NH3+])(Cc1cc(N)ccn1)C(=O)[O-] 238516182 573804581 /nfs/dbraw/zinc/80/45/81/573804581.db2.gz HMNZRPGCXIIFLO-VIFPVBQESA-N 0 0 195.222 0.008 10 0 ACAERN O=C(C=C(O)[C@@H]1CCCO1)C(F)F 393563806 573804595 /nfs/dbraw/zinc/80/45/95/573804595.db2.gz FSJQMFLCPARAPW-ZETCQYMHSA-N 0 0 192.161 0.959 10 0 ACAERN CC(C)NC(=O)c1cc(N)ns1 258134753 573804607 /nfs/dbraw/zinc/80/46/07/573804607.db2.gz OBSZDDMYCHTCRY-UHFFFAOYSA-N 0 0 185.252 0.864 10 0 ACAERN CC(=O)SC[C@@H]1CCCNC1=O 238128518 573804616 /nfs/dbraw/zinc/80/46/16/573804616.db2.gz DQBMXDZNZNSHHD-ZETCQYMHSA-N 0 0 187.264 0.792 10 0 ACAERN O[C@@H]1CC[C@@H]2N=CO[C@@H]2C1 258132767 573804623 /nfs/dbraw/zinc/80/46/23/573804623.db2.gz WWPLVWURYURJOH-DSYKOEDSSA-N 0 0 141.170 0.327 10 0 ACAERN C[N@@H+]1CCC[C@@H](SCC(=O)[O-])C1 258959371 573804629 /nfs/dbraw/zinc/80/46/29/573804629.db2.gz BVNHPJSLAXFCSZ-SSDOTTSWSA-N 0 0 189.280 0.898 10 0 ACAERN O=C([O-])[C@]1(C2CCOCC2)CCC[NH2+]1 258132470 573804630 /nfs/dbraw/zinc/80/46/30/573804630.db2.gz MIKSRVOWIKDORB-SNVBAGLBSA-N 0 0 199.250 0.620 10 0 ACAERN CC[N@H+](CCCCO)CCC(=O)[O-] 43444740 573804631 /nfs/dbraw/zinc/80/46/31/573804631.db2.gz YAUBHZOCWVMVMZ-UHFFFAOYSA-N 0 0 189.255 0.556 10 0 ACAERN Cc1c(N)c(O)c(N)c(C)c1O 238515624 573804645 /nfs/dbraw/zinc/80/46/45/573804645.db2.gz RRUGHIQYBVMVKV-UHFFFAOYSA-N 0 0 168.196 0.879 10 0 ACAERN O=S1(=O)CC[C@H](C2(O)CCC2)C1 257877938 573804684 /nfs/dbraw/zinc/80/46/84/573804684.db2.gz BADSOQJSWAPSSJ-ZETCQYMHSA-N 0 0 190.264 0.336 10 0 ACAERN COC(=O)[C@@H](CO)[C@H](O)C(C)(C)C 238354040 573804695 /nfs/dbraw/zinc/80/46/95/573804695.db2.gz YOINZBCSTQEKQB-BQBZGAKWSA-N 0 0 190.239 0.175 10 0 ACAERN C[C@]12COC(=O)[C@H]1CCC2=O 238528271 573804708 /nfs/dbraw/zinc/80/47/08/573804708.db2.gz QGUDEBYWEGLCAU-XRGYYRRGSA-N 0 0 154.165 0.529 10 0 ACAERN CCCN1C[C@H](O)CCC1=O 259571260 573804734 /nfs/dbraw/zinc/80/47/34/573804734.db2.gz YQIKPZKJCOVRBR-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN CC[C@H](O)C(=O)NCc1cocn1 308439708 573804750 /nfs/dbraw/zinc/80/47/50/573804750.db2.gz YLAUDJBDYHOYJG-ZETCQYMHSA-N 0 0 184.195 0.062 10 0 ACAERN COc1cnc(CN(C)O)nc1OC 214966094 573804761 /nfs/dbraw/zinc/80/47/61/573804761.db2.gz VMXJPXDIQYBBFY-UHFFFAOYSA-N 0 0 199.210 0.315 10 0 ACAERN C[C@]12CC[C@H](C(N)=O)[C@@]1(C)COC2=O 238528151 573804769 /nfs/dbraw/zinc/80/47/69/573804769.db2.gz BXFZUZKPQBBVPV-BDODKLCJSA-N 0 0 197.234 0.451 10 0 ACAERN C=C[NH2+]C(C)(C)CS(=O)(=O)[O-] 238127219 573804774 /nfs/dbraw/zinc/80/47/74/573804774.db2.gz KDTHEKTVQJQBRY-UHFFFAOYSA-N 0 0 179.241 0.386 10 0 ACAERN CC[C@H](F)CN(C)[C@@H]1CCNC1=O 308439424 573804788 /nfs/dbraw/zinc/80/47/88/573804788.db2.gz YGBFBZSMFJBEDD-JGVFFNPUSA-N 0 0 188.246 0.555 10 0 ACAERN COc1ccc(NCCCO)cn1 43444112 573804799 /nfs/dbraw/zinc/80/47/99/573804799.db2.gz ATUBYEKJKLASOC-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN CC(=O)C[C@H]1CCC1=O 238128692 573804814 /nfs/dbraw/zinc/80/48/14/573804814.db2.gz CMVVCYPTVYQWQM-ZCFIWIBFSA-N 0 0 126.155 0.945 10 0 ACAERN C[C@H](O)C(=O)OC/C=C/c1ncc[nH]1 308439408 573804819 /nfs/dbraw/zinc/80/48/19/573804819.db2.gz BETNOCPSVYSTBC-AIYRYJHASA-N 0 0 196.206 0.347 10 0 ACAERN CNCc1noc(Cc2ccco2)n1 257877973 573804830 /nfs/dbraw/zinc/80/48/30/573804830.db2.gz BAXFPQLONRFEAH-UHFFFAOYSA-N 0 0 193.206 0.973 10 0 ACAERN CCc1cc(CC(N)=S)n(C)n1 84244865 573804832 /nfs/dbraw/zinc/80/48/32/573804832.db2.gz KYUKKCRJXOFRIY-UHFFFAOYSA-N 0 0 183.280 0.811 10 0 ACAERN CC(C)C[C@@H](NN)[C@@H]1COCCO1 127246098 573804839 /nfs/dbraw/zinc/80/48/39/573804839.db2.gz YHYARXSRFOZGDE-BDAKNGLRSA-N 0 0 188.271 0.280 10 0 ACAERN C[C@@H](O)CN1C(=O)C[C@@H](C2CC2)N1C 257878013 573804851 /nfs/dbraw/zinc/80/48/51/573804851.db2.gz RPDIUMIFAKODDM-APPZFPTMSA-N 0 0 198.266 0.225 10 0 ACAERN O=C1C=CC(=O)N1C[C@@H]1CCC[C@@H]1O 84234911 573804885 /nfs/dbraw/zinc/80/48/85/573804885.db2.gz TYIDETCPQXMZIM-YUMQZZPRSA-N 0 0 195.218 0.072 10 0 ACAERN Cn1cnc2c(N)nnc(Cl)c21 238528093 573804889 /nfs/dbraw/zinc/80/48/89/573804889.db2.gz XBCMKYUUNHRFOQ-UHFFFAOYSA-N 0 0 183.602 0.599 10 0 ACAERN C[C@H]1CC(c2cnn(C)c2)=NNC1=N 84240109 573804891 /nfs/dbraw/zinc/80/48/91/573804891.db2.gz LZZAWPZDCZGVMD-LURJTMIESA-N 0 0 191.238 0.521 10 0 ACAERN O=C1NCCN2c3ccccc3C[C@H]12 258132344 573804942 /nfs/dbraw/zinc/80/49/42/573804942.db2.gz MHHVFNMJLLFGMC-SNVBAGLBSA-N 0 0 188.230 0.548 10 0 ACAERN CCC(O)(CC)Cc1cnn(C)n1 393590773 573804949 /nfs/dbraw/zinc/80/49/49/573804949.db2.gz OMNHLDXJCZLJFC-UHFFFAOYSA-N 0 0 183.255 0.909 10 0 ACAERN O[C@H]1CCC[C@H]1C[NH2+]C1COC1 84236321 573804971 /nfs/dbraw/zinc/80/49/71/573804971.db2.gz MZGZLMPKTOVZDZ-CBAPKCEASA-N 0 0 171.240 0.136 10 0 ACAERN C[C@]1(Cc2ccco2)OC[C@H](CO)O1 258428764 573805012 /nfs/dbraw/zinc/80/50/12/573805012.db2.gz CDAUIMIGQKMYIQ-UWVGGRQHSA-N 0 0 198.218 0.946 10 0 ACAERN CC[C@@H](O)C(=O)NCc1cocn1 308439706 573805043 /nfs/dbraw/zinc/80/50/43/573805043.db2.gz YLAUDJBDYHOYJG-SSDOTTSWSA-N 0 0 184.195 0.062 10 0 ACAERN COC(=O)C[C@H]1CCCN(C)CC1=O 259570884 573805049 /nfs/dbraw/zinc/80/50/49/573805049.db2.gz JGZAJPVLWRVWIJ-MRVPVSSYSA-N 0 0 199.250 0.460 10 0 ACAERN CC1(C)CO[C@@H](C(C)(C)CO)C1=O 238120787 573805129 /nfs/dbraw/zinc/80/51/29/573805129.db2.gz NJTNCFPBVDNELO-MRVPVSSYSA-N 0 0 186.251 0.999 10 0 ACAERN CC[C@H](CO)C(=O)O[C@@H](C)C(C)=O 308439664 573805154 /nfs/dbraw/zinc/80/51/54/573805154.db2.gz YJUZTIDKCSHFBY-JGVFFNPUSA-N 0 0 188.223 0.526 10 0 ACAERN CC(=O)Nc1ccc2nn(C)nc2c1 238120411 573805192 /nfs/dbraw/zinc/80/51/92/573805192.db2.gz LUMWAVCYDFGIJU-UHFFFAOYSA-N 0 0 190.206 0.927 10 0 ACAERN CCNc1nc(-c2nccn2C)no1 122735146 573806815 /nfs/dbraw/zinc/80/68/15/573806815.db2.gz PVQXSTNBAUQXFW-UHFFFAOYSA-N 0 0 193.210 0.902 10 0 ACAERN OC[C@@H]1CO[C@H]([C@@H]2CCSC2)O1 259197420 573806833 /nfs/dbraw/zinc/80/68/33/573806833.db2.gz KNDKAUOZBRMHHU-PRJMDXOYSA-N 0 0 190.264 0.473 10 0 ACAERN C[C@@H](CC(N)=O)Nc1cccnc1 122737320 573806834 /nfs/dbraw/zinc/80/68/34/573806834.db2.gz CMSLHHTYMKWWRG-ZETCQYMHSA-N 0 0 179.223 0.757 10 0 ACAERN CCNC(=O)CNc1cccnc1N 122710522 573806837 /nfs/dbraw/zinc/80/68/37/573806837.db2.gz QBXZWZBJNINVDX-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN COc1cccc(/C=C\C(N)=O)c1O 211665884 573806840 /nfs/dbraw/zinc/80/68/40/573806840.db2.gz WLZDNRTTWUKBAL-WAYWQWQTSA-N 0 0 193.202 0.899 10 0 ACAERN COC(=O)[C@](C)(N)[C@H](C)F 258430407 573806846 /nfs/dbraw/zinc/80/68/46/573806846.db2.gz CVSADNFKSWEJBL-UJURSFKZSA-N 0 0 149.165 0.235 10 0 ACAERN CC[N@H+](CC(=O)[O-])[C@H](C)[C@H](C)OC 252967287 573806851 /nfs/dbraw/zinc/80/68/51/573806851.db2.gz XYYPYRSSATWZTE-SFYZADRCSA-N 0 0 189.255 0.816 10 0 ACAERN C[NH2+][C@H](C1CCC1)C1(C(=O)[O-])COC1 259196779 573806863 /nfs/dbraw/zinc/80/68/63/573806863.db2.gz KSPRWCZMFFJBIT-MRVPVSSYSA-N 0 0 199.250 0.476 10 0 ACAERN COC(=O)/C=C1\SCC(=O)N1C 33846602 573806909 /nfs/dbraw/zinc/80/69/09/573806909.db2.gz KWLWIZMHNJBUFO-UTCJRWHESA-N 0 0 187.220 0.206 10 0 ACAERN COCCc1nnc2cc(N)ccn12 258136548 573806927 /nfs/dbraw/zinc/80/69/27/573806927.db2.gz HFMBHPQUBHJZNR-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN CCOC(=O)CC[C@H]1C[C@H]1O 259570587 573806934 /nfs/dbraw/zinc/80/69/34/573806934.db2.gz JDSUQLIEAKKNEQ-NKWVEPMBSA-N 0 0 158.197 0.711 10 0 ACAERN C[C@@H]1C(=O)O[C@@H]2C(=O)CCC[C@@H]12 238515772 573806940 /nfs/dbraw/zinc/80/69/40/573806940.db2.gz NVWGYKXZTFRZTA-HAFWLYHUSA-N 0 0 168.192 0.917 10 0 ACAERN Cc1[nH]n(C)c2nc(C=O)nc1-2 238515713 573806949 /nfs/dbraw/zinc/80/69/49/573806949.db2.gz PLUYHBZGNBYSOK-UHFFFAOYSA-N 0 0 164.168 0.417 10 0 ACAERN O=Cc1nc(Cl)c2c(n1)NCCO2 238515764 573806983 /nfs/dbraw/zinc/80/69/83/573806983.db2.gz KAERFJJPGYAKJP-UHFFFAOYSA-N 0 0 199.597 0.747 10 0 ACAERN Cc1[n-]n(C2CCCC2)c(=O)c1C[NH3+] 84251645 573807079 /nfs/dbraw/zinc/80/70/79/573807079.db2.gz DMZBNOKSIHEZBT-VIFPVBQESA-N 0 0 195.266 0.722 10 0 ACAERN C[C@]([NH3+])(Cc1cc[nH]c1)C(=O)[O-] 238516280 573807087 /nfs/dbraw/zinc/80/70/87/573807087.db2.gz XZIVKLMEWAWFNG-QMMMGPOBSA-N 0 0 168.196 0.359 10 0 ACAERN OC[C@@H]1CO[C@@H](c2ccccc2O)O1 259194632 573807103 /nfs/dbraw/zinc/80/71/03/573807103.db2.gz KHHYRNCFNHBESN-GMSGAONNSA-N 0 0 196.202 0.799 10 0 ACAERN CCC(O)(CC)[C@@H](O)c1ncn(C)n1 714749351 573807108 /nfs/dbraw/zinc/80/71/08/573807108.db2.gz JURFSCBMUDZUKI-ZETCQYMHSA-N 0 0 199.254 0.400 10 0 ACAERN CC[C@H]([NH3+])[C@@H]1C[C@@H]1C(=O)[O-] 259196052 573807112 /nfs/dbraw/zinc/80/71/12/573807112.db2.gz FWCTZRREYVULQR-SRQIZXRXSA-N 0 0 143.186 0.444 10 0 ACAERN CC[C@](C[NH3+])(CF)C(=O)[O-] 258429886 573807114 /nfs/dbraw/zinc/80/71/14/573807114.db2.gz CSMVVGJNMQFAGT-ZCFIWIBFSA-N 0 0 149.165 0.396 10 0 ACAERN CC[N@@H+]1CCC[C@H](c2nc(=O)o[n-]2)C1 257882669 573807173 /nfs/dbraw/zinc/80/71/73/573807173.db2.gz BNFVTWFDPYHQDT-ZETCQYMHSA-N 0 0 197.238 0.975 10 0 ACAERN C[C@@H]1C(=O)C2=C(O)CC[C@H]21 238515583 573807203 /nfs/dbraw/zinc/80/72/03/573807203.db2.gz CYLHDZSTRPQIFD-VPLCAKHXSA-N 0 0 138.166 0.801 10 0 ACAERN CC(=O)Cc1cnc(CCO)o1 257879712 573807219 /nfs/dbraw/zinc/80/72/19/573807219.db2.gz AEXRONHTNPIIIV-UHFFFAOYSA-N 0 0 169.180 0.341 10 0 ACAERN CCn1nc(C)cc1CN1CC(O)C1 84267464 573807224 /nfs/dbraw/zinc/80/72/24/573807224.db2.gz MVZQGEPAHLLSLD-UHFFFAOYSA-N 0 0 195.266 0.388 10 0 ACAERN CC(C)C[C@@H]([NH2+]C[C@H](C)O)C(=O)[O-] 43443716 573807225 /nfs/dbraw/zinc/80/72/25/573807225.db2.gz STGQTWYPCJDXJU-JGVFFNPUSA-N 0 0 189.255 0.456 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@@H](C)CO)O1 257882143 573807249 /nfs/dbraw/zinc/80/72/49/573807249.db2.gz MESLANQSELTDKN-HTQZYQBOSA-N 0 0 187.239 0.557 10 0 ACAERN CC[C@H]([NH3+])[C@H]1C[C@H]1C(=O)[O-] 259196044 573807253 /nfs/dbraw/zinc/80/72/53/573807253.db2.gz FWCTZRREYVULQR-JKUQZMGJSA-N 0 0 143.186 0.444 10 0 ACAERN CN1C(=O)CNc2cccc(O)c21 259194442 573807281 /nfs/dbraw/zinc/80/72/81/573807281.db2.gz KFSXVIFOWYMFNV-UHFFFAOYSA-N 0 0 178.191 0.781 10 0 ACAERN C[C@]12CCC[C@@]1(O)OCC2=O 238516304 573807302 /nfs/dbraw/zinc/80/73/02/573807302.db2.gz MZKZSDDNPXIGFE-HTQZYQBOSA-N 0 0 156.181 0.465 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@@H](C)CO)O1 257882148 573807309 /nfs/dbraw/zinc/80/73/09/573807309.db2.gz MESLANQSELTDKN-SFYZADRCSA-N 0 0 187.239 0.557 10 0 ACAERN O=CNC(=O)c1ccc(O)cc1 205563386 573807310 /nfs/dbraw/zinc/80/73/10/573807310.db2.gz YFJMDGACSCLRLN-UHFFFAOYSA-N 0 0 165.148 0.278 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CCc1cc[nH]c1 258959843 573807342 /nfs/dbraw/zinc/80/73/42/573807342.db2.gz RSSVPPSITJLFTD-OWOJBTEDSA-N 0 0 194.234 0.788 10 0 ACAERN C[C@H](CO)c1ccccc1[C@H](O)CO 258136124 573807367 /nfs/dbraw/zinc/80/73/67/573807367.db2.gz RXDXEYQAPQXYLV-LDYMZIIASA-N 0 0 196.246 0.808 10 0 ACAERN Nc1cc(N)c(=O)n(C2CCC2)c1 257882138 573807372 /nfs/dbraw/zinc/80/73/72/573807372.db2.gz MERDJLIDLWRCOM-UHFFFAOYSA-N 0 0 179.223 0.738 10 0 ACAERN Nc1cnc2nc(N)oc2c1 258430174 573807402 /nfs/dbraw/zinc/80/74/02/573807402.db2.gz CTEHPNFPWKUKMP-UHFFFAOYSA-N 0 0 150.141 0.387 10 0 ACAERN COC(=O)[C@H]1CC(=O)N(C)[C@@H]1C 259196979 573807473 /nfs/dbraw/zinc/80/74/73/573807473.db2.gz BWJBXDOGDVDIQC-RITPCOANSA-N 0 0 171.196 0.026 10 0 ACAERN CCn1nc(C(=O)OC)c2c1CNC2 257879320 573807502 /nfs/dbraw/zinc/80/75/02/573807502.db2.gz VDDHRLFJCCJLIX-UHFFFAOYSA-N 0 0 195.222 0.293 10 0 ACAERN OC[C@@H]1CCc2nnc(C3CC3)n2C1 258136455 573807504 /nfs/dbraw/zinc/80/75/04/573807504.db2.gz HDVLTXWLNMODAB-SSDOTTSWSA-N 0 0 193.250 0.710 10 0 ACAERN OCCCc1ccccc1[C@H](O)CO 258138669 573807541 /nfs/dbraw/zinc/80/75/41/573807541.db2.gz SGBFQGTZIRFCMI-LLVKDONJSA-N 0 0 196.246 0.637 10 0 ACAERN Cc1ccc(=O)n(CO)c1 238529916 573808296 /nfs/dbraw/zinc/80/82/96/573808296.db2.gz DACFAZKKLGTAJL-UHFFFAOYSA-N 0 0 139.154 0.107 10 0 ACAERN OP(O)c1ccccc1 100534757 573808316 /nfs/dbraw/zinc/80/83/16/573808316.db2.gz CGNKSELPNJJTSM-UHFFFAOYSA-N 0 0 142.094 0.608 10 0 ACAERN O=C1CCCN(CCCO)N1C1CC1 257879217 573808362 /nfs/dbraw/zinc/80/83/62/573808362.db2.gz RUDOYTMVADNUIQ-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN C[C@]1(c2ccc(O)cc2)CNC(=O)N1 257882548 573808374 /nfs/dbraw/zinc/80/83/74/573808374.db2.gz VSSGNBDHWNLSPK-SNVBAGLBSA-N 0 0 192.218 0.920 10 0 ACAERN Cn1cnc2cc(Cl)[nH]c(=O)c21 238528790 573808375 /nfs/dbraw/zinc/80/83/75/573808375.db2.gz SPJDUSSVMNOUIZ-UHFFFAOYSA-N 0 0 183.598 0.915 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@H](C)CO)O1 257882150 573808383 /nfs/dbraw/zinc/80/83/83/573808383.db2.gz MESLANQSELTDKN-YUMQZZPRSA-N 0 0 187.239 0.557 10 0 ACAERN Cc1cccc(N)c1C[C@H]([NH3+])C(=O)[O-] 238529449 573808394 /nfs/dbraw/zinc/80/83/94/573808394.db2.gz QLIGNRFEBKNFBB-VIFPVBQESA-N 0 0 194.234 0.532 10 0 ACAERN CS(=O)(=O)Cc1sncc1N 257879024 573808396 /nfs/dbraw/zinc/80/83/96/573808396.db2.gz GXBNBJWIERHEMW-UHFFFAOYSA-N 0 0 192.265 0.270 10 0 ACAERN Nc1cn(-c2ccccn2)cnc1=O 257882919 573807615 /nfs/dbraw/zinc/80/76/15/573807615.db2.gz KDCNUGGHKKEAMN-UHFFFAOYSA-N 0 0 188.190 0.210 10 0 ACAERN CC(C)C[C@@H]([NH2+][C@@H](C)CO)C(=O)[O-] 393591086 573807624 /nfs/dbraw/zinc/80/76/24/573807624.db2.gz PACBQXKNRFIOHU-JGVFFNPUSA-N 0 0 189.255 0.456 10 0 ACAERN COC(=O)[C@](C)(N)[C@@H](C)F 258430396 573807628 /nfs/dbraw/zinc/80/76/28/573807628.db2.gz CVSADNFKSWEJBL-INEUFUBQSA-N 0 0 149.165 0.235 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CNc2ccoc2C1 84256624 573807640 /nfs/dbraw/zinc/80/76/40/573807640.db2.gz JFNNOAYMNDIDQD-QMMMGPOBSA-N 0 0 182.179 0.030 10 0 ACAERN COCc1cccc(CON)c1O 258136174 573807657 /nfs/dbraw/zinc/80/76/57/573807657.db2.gz RYKNWJAIDWNOSN-UHFFFAOYSA-N 0 0 183.207 0.929 10 0 ACAERN CC[N@@H+]1CCC[C@@H](c2nc(=O)o[n-]2)C1 257882663 573807669 /nfs/dbraw/zinc/80/76/69/573807669.db2.gz BNFVTWFDPYHQDT-SSDOTTSWSA-N 0 0 197.238 0.975 10 0 ACAERN CNCc1ncn(CCCCOC)n1 131281619 573808400 /nfs/dbraw/zinc/80/84/00/573808400.db2.gz AXUFALSFAFVMMM-UHFFFAOYSA-N 0 0 198.270 0.424 10 0 ACAERN C[C@@H](CO)c1ccccc1[C@@H](O)CO 258136122 573808402 /nfs/dbraw/zinc/80/84/02/573808402.db2.gz RXDXEYQAPQXYLV-KWQFWETISA-N 0 0 196.246 0.808 10 0 ACAERN CC(C)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-] 43443715 573808405 /nfs/dbraw/zinc/80/84/05/573808405.db2.gz STGQTWYPCJDXJU-YUMQZZPRSA-N 0 0 189.255 0.456 10 0 ACAERN CC(C)C[C@H]([NH2+][C@H](C)CO)C(=O)[O-] 393591087 573807684 /nfs/dbraw/zinc/80/76/84/573807684.db2.gz PACBQXKNRFIOHU-SFYZADRCSA-N 0 0 189.255 0.456 10 0 ACAERN C[N@@H+]1CC[C@@H](SCC(=O)[O-])C1 259197036 573807752 /nfs/dbraw/zinc/80/77/52/573807752.db2.gz YNDTXHCTQSSGJC-ZCFIWIBFSA-N 0 0 175.253 0.508 10 0 ACAERN CC(C)(CO)[C@@H]1OCCC[C@@H]1O 238120881 573807796 /nfs/dbraw/zinc/80/77/96/573807796.db2.gz MKNFHYGUPIQXJJ-JGVFFNPUSA-N 0 0 174.240 0.545 10 0 ACAERN CCOc1ccc([C@H](N)NN)cc1 259571701 573807805 /nfs/dbraw/zinc/80/78/05/573807805.db2.gz VQGJSCRBWQBQIP-SECBINFHSA-N 0 0 181.239 0.506 10 0 ACAERN Cc1cc(C[C@H]2CNC(=O)C2)on1 238529894 573807869 /nfs/dbraw/zinc/80/78/69/573807869.db2.gz ZRBGGWKYJLAQQY-SSDOTTSWSA-N 0 0 180.207 0.662 10 0 ACAERN C[N@@H+]1CC[C@H](SCC(=O)[O-])C1 259197035 573807906 /nfs/dbraw/zinc/80/79/06/573807906.db2.gz YNDTXHCTQSSGJC-LURJTMIESA-N 0 0 175.253 0.508 10 0 ACAERN CC(C)N1C[C@](C)(CO)OCC1=O 257879595 573807908 /nfs/dbraw/zinc/80/79/08/573807908.db2.gz FMBJMFQLGOWVLF-SECBINFHSA-N 0 0 187.239 0.005 10 0 ACAERN OC[C@@H]1CO[C@@H]([C@@H]2CCSC2)O1 259197415 573807946 /nfs/dbraw/zinc/80/79/46/573807946.db2.gz KNDKAUOZBRMHHU-BWZBUEFSSA-N 0 0 190.264 0.473 10 0 ACAERN CCS[C@H]([NH3+])CC(=O)[O-] 218335863 573807972 /nfs/dbraw/zinc/80/79/72/573807972.db2.gz BZDBKKUSNGIKRD-BYPYZUCNSA-N 0 0 149.215 0.499 10 0 ACAERN COc1cc(CON)cc(F)c1O 258138572 573807987 /nfs/dbraw/zinc/80/79/87/573807987.db2.gz SEKHUYQWAOVVKM-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN OCNc1ccc2[nH]cnc2c1 258955798 573807989 /nfs/dbraw/zinc/80/79/89/573807989.db2.gz SDJULMPBNODVEE-UHFFFAOYSA-N 0 0 163.180 0.925 10 0 ACAERN COC(=O)c1n[nH]c2c1C(=O)CCC2 259571587 573808003 /nfs/dbraw/zinc/80/80/03/573808003.db2.gz WJMHRADDXVMQRL-UHFFFAOYSA-N 0 0 194.190 0.715 10 0 ACAERN COc1ccc(CON)c(O)c1OC 258136653 573808004 /nfs/dbraw/zinc/80/80/04/573808004.db2.gz NNNSAXLLSHSCJT-UHFFFAOYSA-N 0 0 199.206 0.800 10 0 ACAERN Cn1c(=O)oc2ccc(NCO)cc21 258955608 573808007 /nfs/dbraw/zinc/80/80/07/573808007.db2.gz SAAMCXLNXLTCHS-UHFFFAOYSA-N 0 0 194.190 0.493 10 0 ACAERN O=NC=C1C=CCN1 100534137 573808014 /nfs/dbraw/zinc/80/80/14/573808014.db2.gz WJMIDGRLWRUSSN-PLNGDYQASA-N 0 0 110.116 0.447 10 0 ACAERN Cc1cc(-c2cc(C(N)=O)no2)no1 238530248 573808028 /nfs/dbraw/zinc/80/80/28/573808028.db2.gz MDCZGOZLGVYECD-UHFFFAOYSA-N 0 0 193.162 0.737 10 0 ACAERN C[C@@]1(c2ccc(O)cc2)CNC(=O)N1 257882544 573808107 /nfs/dbraw/zinc/80/81/07/573808107.db2.gz VSSGNBDHWNLSPK-JTQLQIEISA-N 0 0 192.218 0.920 10 0 ACAERN CC(C)[C@@H](C)c1nc(N)cc(O)n1 642820421 573808175 /nfs/dbraw/zinc/80/81/75/573808175.db2.gz XRZMEYAENBXOLB-ZCFIWIBFSA-N 0 0 180.231 0.951 10 0 ACAERN C[C@]12COC[C@@H]1C(=O)C2 238528546 573808205 /nfs/dbraw/zinc/80/82/05/573808205.db2.gz UELBBGYAKYMJGY-VDTYLAMSSA-N 0 0 126.155 0.612 10 0 ACAERN COc1ncc(N)c(CF)n1 258430434 573808220 /nfs/dbraw/zinc/80/82/20/573808220.db2.gz CWEITURJFIWQRC-UHFFFAOYSA-N 0 0 157.148 0.537 10 0 ACAERN O=C1NCN=C1C1NC=NC1=O 100515342 573808221 /nfs/dbraw/zinc/80/82/21/573808221.db2.gz BDMVDRITVVCXFM-UHFFFAOYSA-N 0 0 166.140 0.211 10 0 ACAERN Cc1cc(C[C@@]2(O)CCOC2)n(C)n1 84262131 573808226 /nfs/dbraw/zinc/80/82/26/573808226.db2.gz VWQLGWUAMFUTHE-JTQLQIEISA-N 0 0 196.250 0.422 10 0 ACAERN C[Si](C)(C)Cn1ncnc1C=O 238528481 573808235 /nfs/dbraw/zinc/80/82/35/573808235.db2.gz JOGFANASMWNQOB-UHFFFAOYSA-N 0 0 183.287 0.968 10 0 ACAERN Cc1nc([C@H]([NH3+])Cc2c[nH]cn2)co1 238529930 573808242 /nfs/dbraw/zinc/80/82/42/573808242.db2.gz ZLRVBYFANBKWOV-MRVPVSSYSA-N 0 0 192.222 0.949 10 0 ACAERN CC(=O)N[C@@H]1CC(=O)N(CC2CC2)C1 716792184 573808262 /nfs/dbraw/zinc/80/82/62/573808262.db2.gz ZFRNDOGGZGYIJX-SECBINFHSA-N 0 0 196.250 0.133 10 0 ACAERN C[NH2+]Cc1cnc(C(=O)[O-])o1 258136730 573808286 /nfs/dbraw/zinc/80/82/86/573808286.db2.gz KMNFODKSFIFSDR-UHFFFAOYSA-N 0 0 156.141 0.092 10 0 ACAERN Cc1cc[nH]c1[C@H]([NH3+])C(=O)[O-] 238528422 573810919 /nfs/dbraw/zinc/81/09/19/573810919.db2.gz APXZJNLVWPPKDG-YFKPBYRVSA-N 0 0 154.169 0.408 10 0 ACAERN C[C@H](O)Cc1cccc([C@H](O)CO)c1 258136219 573810932 /nfs/dbraw/zinc/81/09/32/573810932.db2.gz RZQLVFZABNPTGU-GZMMTYOYSA-N 0 0 196.246 0.636 10 0 ACAERN O=C1CC(=O)N2CCC[C@H]2C1 84248800 573810942 /nfs/dbraw/zinc/81/09/42/573810942.db2.gz PATADAOYICMUQI-LURJTMIESA-N 0 0 153.181 0.340 10 0 ACAERN CN(C[C@@H](O)CO)c1cccs1 258960921 573810955 /nfs/dbraw/zinc/81/09/55/573810955.db2.gz KWSDDGDJQPTNPC-SSDOTTSWSA-N 0 0 187.264 0.538 10 0 ACAERN CCO[C@@H]1C[C@@H](C(C)=O)C(=O)O1 222702360 573810957 /nfs/dbraw/zinc/81/09/57/573810957.db2.gz CFNAJJFUIYOBOC-BQBZGAKWSA-N 0 0 172.180 0.501 10 0 ACAERN CC[NH2+]Cc1cc(N)nn1CC 257878885 573810983 /nfs/dbraw/zinc/81/09/83/573810983.db2.gz GTWJCOKSUBQMSB-UHFFFAOYSA-N 0 0 168.244 0.595 10 0 ACAERN CCC[C@H]1NCN(CC(F)F)C1=O 131306811 573810987 /nfs/dbraw/zinc/81/09/87/573810987.db2.gz SKKZYAUBAMRQAK-ZCFIWIBFSA-N 0 0 192.209 0.810 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)c1cnn(C)n1 689992537 573810993 /nfs/dbraw/zinc/81/09/93/573810993.db2.gz SXCBZBWYFHVOQJ-IYSWYEEDSA-N 0 0 181.195 0.033 10 0 ACAERN CC(C)N1C[C@@](C)(CO)OCC1=O 257879596 573810995 /nfs/dbraw/zinc/81/09/95/573810995.db2.gz FMBJMFQLGOWVLF-VIFPVBQESA-N 0 0 187.239 0.005 10 0 ACAERN CCc1cc(Cn2cncn2)n(C)n1 84268564 573810999 /nfs/dbraw/zinc/81/09/99/573810999.db2.gz LYGUUOXCICXXSM-UHFFFAOYSA-N 0 0 191.238 0.622 10 0 ACAERN C[C@@H](O)Cc1cccc([C@@H](O)CO)c1 258136221 573810239 /nfs/dbraw/zinc/81/02/39/573810239.db2.gz RZQLVFZABNPTGU-KCJUWKMLSA-N 0 0 196.246 0.636 10 0 ACAERN NCc1nncc([C@H]2CCCCO2)n1 257882253 573810243 /nfs/dbraw/zinc/81/02/43/573810243.db2.gz VPOKXZMPLNHOBE-MRVPVSSYSA-N 0 0 194.238 0.572 10 0 ACAERN CC(C)(C)[C@@H](CO)CS(C)(=O)=O 258136291 573810257 /nfs/dbraw/zinc/81/02/57/573810257.db2.gz MCWWTNAZCAXVLW-ZETCQYMHSA-N 0 0 194.296 0.686 10 0 ACAERN Cn1cnc([C@H](NN)[C@H]2CC2(C)C)n1 714748899 573810262 /nfs/dbraw/zinc/81/02/62/573810262.db2.gz LBKGUZOGKMAMTE-RNFRBKRXSA-N 0 0 195.270 0.366 10 0 ACAERN Cc1cc(C[C@@H](C)O)n(C)n1 84262697 573810267 /nfs/dbraw/zinc/81/02/67/573810267.db2.gz LVWZPLKHRUOJGL-SSDOTTSWSA-N 0 0 154.213 0.652 10 0 ACAERN Cn1ccnc1-c1ncc(C=O)cn1 122741583 573810283 /nfs/dbraw/zinc/81/02/83/573810283.db2.gz LXGHVUHSYUDEQH-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN C[C@H](O)Cc1cccc([C@@H](O)CO)c1 258136223 573810297 /nfs/dbraw/zinc/81/02/97/573810297.db2.gz RZQLVFZABNPTGU-KWQFWETISA-N 0 0 196.246 0.636 10 0 ACAERN O=C1NNCc2nc(Cl)ccc21 238529608 573810325 /nfs/dbraw/zinc/81/03/25/573810325.db2.gz IMPUXFGNBZCWPI-UHFFFAOYSA-N 0 0 183.598 0.483 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H](CO)C=C1F 238121316 573810344 /nfs/dbraw/zinc/81/03/44/573810344.db2.gz SRQZXVSVKZWWAI-POYBYMJQSA-N 0 0 173.187 0.357 10 0 ACAERN COC(=O)c1c(N)cccc1CCO 258136127 573810356 /nfs/dbraw/zinc/81/03/56/573810356.db2.gz RXFWLCUWANSBMK-UHFFFAOYSA-N 0 0 195.218 0.590 10 0 ACAERN O=Cc1ccc2c[nH+]c(CCO)n2c1 257878901 573810407 /nfs/dbraw/zinc/81/04/07/573810407.db2.gz BZIBBWBJVOALHK-UHFFFAOYSA-N 0 0 190.202 0.682 10 0 ACAERN O=C1OC[C@H]2CCCC[C@H]2N1CCO 257882351 573810409 /nfs/dbraw/zinc/81/04/09/573810409.db2.gz SDRZHMFCPQFURW-RKDXNWHRSA-N 0 0 199.250 0.990 10 0 ACAERN Cn1c(C=O)cc(C=O)c1C=O 238530298 573810449 /nfs/dbraw/zinc/81/04/49/573810449.db2.gz HYVBVFCWEMUUAY-UHFFFAOYSA-N 0 0 165.148 0.463 10 0 ACAERN OC[C@@H]1CO[C@@H]([C@H]2CCSC2)O1 259197426 573810500 /nfs/dbraw/zinc/81/05/00/573810500.db2.gz KNDKAUOZBRMHHU-XLPZGREQSA-N 0 0 190.264 0.473 10 0 ACAERN C[C@H](S[C@@H]1CC[N@H+](C)C1)C(=O)[O-] 258960928 573810511 /nfs/dbraw/zinc/81/05/11/573810511.db2.gz CAZXJXNKHVMFOV-NKWVEPMBSA-N 0 0 189.280 0.897 10 0 ACAERN CC[C@H](O)[C@@H](C)S(=O)(=O)CC 405114309 573810519 /nfs/dbraw/zinc/81/05/19/573810519.db2.gz VKPHQBOLOZLRSV-RQJHMYQMSA-N 0 0 180.269 0.581 10 0 ACAERN CC(C)(C)C(=O)Cn1nccn1 238123162 573810529 /nfs/dbraw/zinc/81/05/29/573810529.db2.gz RJUVQECRQPYAJL-UHFFFAOYSA-N 0 0 167.212 0.893 10 0 ACAERN NCc1nncc([C@@H]2CCCCO2)n1 257882256 573810537 /nfs/dbraw/zinc/81/05/37/573810537.db2.gz VPOKXZMPLNHOBE-QMMMGPOBSA-N 0 0 194.238 0.572 10 0 ACAERN Cn1nc(-c2ccccc2O)oc1=N 238528656 573810549 /nfs/dbraw/zinc/81/05/49/573810549.db2.gz RFBQFHURSGTEDU-UHFFFAOYSA-N 0 0 191.190 0.865 10 0 ACAERN O=Cc1nnc2n1CCCS2 84249887 573810583 /nfs/dbraw/zinc/81/05/83/573810583.db2.gz IBXLNEGYTDBSCE-UHFFFAOYSA-N 0 0 169.209 0.586 10 0 ACAERN CC(C)(C)CN1C[C@H](CO)OC1=O 258138491 573810598 /nfs/dbraw/zinc/81/05/98/573810598.db2.gz KTSDLNHXDWLLNZ-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN O=C1NCCOc2nc(Cl)ccc21 238529518 573810635 /nfs/dbraw/zinc/81/06/35/573810635.db2.gz POPAJPHGPVFCSN-UHFFFAOYSA-N 0 0 198.609 0.857 10 0 ACAERN CCC(O)(CC)[C@H](O)c1ncn(C)n1 714749340 573810659 /nfs/dbraw/zinc/81/06/59/573810659.db2.gz JURFSCBMUDZUKI-SSDOTTSWSA-N 0 0 199.254 0.400 10 0 ACAERN CCc1cc(CN2CC(O)C2)n(C)n1 84267461 573810695 /nfs/dbraw/zinc/81/06/95/573810695.db2.gz COPAOEOPLWQLJC-UHFFFAOYSA-N 0 0 195.266 0.159 10 0 ACAERN CC[C@@H](O)[C@H](C)S(=O)(=O)CC 405114307 573810718 /nfs/dbraw/zinc/81/07/18/573810718.db2.gz VKPHQBOLOZLRSV-NKWVEPMBSA-N 0 0 180.269 0.581 10 0 ACAERN COc1cc(O)c(F)c(C(=O)CN)c1 258136818 573810742 /nfs/dbraw/zinc/81/07/42/573810742.db2.gz NQFRDDYQFURSMX-UHFFFAOYSA-N 0 0 199.181 0.681 10 0 ACAERN C[C@@H]([NH3+])c1nnc(C(=O)[O-])s1 257882165 573810769 /nfs/dbraw/zinc/81/07/69/573810769.db2.gz MFDRUJIDJWNFAQ-UWTATZPHSA-N 0 0 173.197 0.256 10 0 ACAERN CCOC(C)(C)C[C@H]([NH3+])C(=O)[O-] 258961150 573810779 /nfs/dbraw/zinc/81/07/79/573810779.db2.gz BSTXGHYHLIQVKB-LURJTMIESA-N 0 0 175.228 0.604 10 0 ACAERN Cn1cc(C[NH3+])cc1C(=O)[O-] 84249178 573810807 /nfs/dbraw/zinc/81/08/07/573810807.db2.gz WHFSZGGTNPQMQB-UHFFFAOYSA-N 0 0 154.169 0.182 10 0 ACAERN CC(C)(C)[C@H](CO)CS(C)(=O)=O 258136290 573810836 /nfs/dbraw/zinc/81/08/36/573810836.db2.gz MCWWTNAZCAXVLW-SSDOTTSWSA-N 0 0 194.296 0.686 10 0 ACAERN O=C([O-])[C@@H]1COCC2(CCCCC2)[NH2+]1 257879246 573810853 /nfs/dbraw/zinc/81/08/53/573810853.db2.gz RURKFVGFMCSKDI-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN O=C1C[C@]2(CCc3cccnc32)CN1 716197292 573810855 /nfs/dbraw/zinc/81/08/55/573810855.db2.gz LUNQFLUJOORGGA-LLVKDONJSA-N 0 0 188.230 0.786 10 0 ACAERN C[Si](C)(C)Cn1nncc1C=O 238528514 573810858 /nfs/dbraw/zinc/81/08/58/573810858.db2.gz SSRBRUBSBLCWHW-UHFFFAOYSA-N 0 0 183.287 0.968 10 0 ACAERN Cc1ccc(/C=C/[C@H](O)C(N)=O)cc1 238529183 573810865 /nfs/dbraw/zinc/81/08/65/573810865.db2.gz LEXSFIDVEAPIEY-FGEFZZPRSA-N 0 0 191.230 0.854 10 0 ACAERN CN1C(=O)CNc2c(N)cccc21 259197448 573810868 /nfs/dbraw/zinc/81/08/68/573810868.db2.gz KNJOKJWLSLGICJ-UHFFFAOYSA-N 0 0 177.207 0.657 10 0 ACAERN C[C@@H](O)C(=O)c1cccnc1 100613788 573810895 /nfs/dbraw/zinc/81/08/95/573810895.db2.gz XOACPIZGJNAQFA-ZCFIWIBFSA-N 0 0 151.165 0.645 10 0 ACAERN Cc1cc[nH]c2cc(=O)[nH]c(=O)c1-2 238528738 573810902 /nfs/dbraw/zinc/81/09/02/573810902.db2.gz ICAJNXNANCFIOA-UHFFFAOYSA-N 0 0 176.175 0.476 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2CCO[C@@H]2C1 259571788 573813757 /nfs/dbraw/zinc/81/37/57/573813757.db2.gz JIBGCEXTVVZTBJ-BWZBUEFSSA-N 0 0 170.208 0.975 10 0 ACAERN [NH3+]C1(c2cccc(C(=O)[O-])n2)CC1 257879991 573813760 /nfs/dbraw/zinc/81/37/60/573813760.db2.gz LTBWACLJTJPKET-UHFFFAOYSA-N 0 0 178.191 0.728 10 0 ACAERN COC(=O)C[C@@H](ON)C(C)C 258433735 573813785 /nfs/dbraw/zinc/81/37/85/573813785.db2.gz DCSPHYMLVNMENW-ZCFIWIBFSA-N 0 0 161.201 0.464 10 0 ACAERN O=C([O-])c1nnc([C@@H]2CC[NH2+]C2)s1 257880103 573813797 /nfs/dbraw/zinc/81/37/97/573813797.db2.gz RVQKWFCFCUUYTL-SCSAIBSYSA-N 0 0 199.235 0.313 10 0 ACAERN Cc1cc(C(N)=O)c(=O)[nH]c1C 238521909 573813819 /nfs/dbraw/zinc/81/38/19/573813819.db2.gz PNWQLVZYMNHCGY-UHFFFAOYSA-N 0 0 166.180 0.091 10 0 ACAERN CC(C)[NH+]1CC([C@@H](F)CO)C1 258433741 573813821 /nfs/dbraw/zinc/81/38/21/573813821.db2.gz DCVQWLIYVHZETK-QMMMGPOBSA-N 0 0 161.220 0.657 10 0 ACAERN C[C@H](CC(=O)[C@H]1CC[N@H+](C)C1)C(=O)[O-] 259198757 573813839 /nfs/dbraw/zinc/81/38/39/573813839.db2.gz OJKICURSLZIZMA-SFYZADRCSA-N 0 0 199.250 0.618 10 0 ACAERN Nc1ncc2c(n1)CCSCC2 257879947 573813842 /nfs/dbraw/zinc/81/38/42/573813842.db2.gz LRIDTQWONCXCIE-UHFFFAOYSA-N 0 0 181.264 0.891 10 0 ACAERN CC(C)(Cl)[C@](C)(O)C(N)=O 238134668 573813866 /nfs/dbraw/zinc/81/38/66/573813866.db2.gz QIOKNEWWLGSLNE-ZCFIWIBFSA-N 0 0 165.620 0.240 10 0 ACAERN Cn1c(=O)[nH]c2c(=S)[nH]cnc21 238522229 573813907 /nfs/dbraw/zinc/81/39/07/573813907.db2.gz UEQKQFCSJSKYMX-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN CC(=O)C[C@H]1O[C@@](C)(CO)CC1=O 238131731 573813909 /nfs/dbraw/zinc/81/39/09/573813909.db2.gz OIROJLPDNFOSPB-RKDXNWHRSA-N 0 0 186.207 0.075 10 0 ACAERN NNSc1ccc2c(c1)OCCO2 259198143 573813913 /nfs/dbraw/zinc/81/39/13/573813913.db2.gz KELBBOXDGSPLPJ-UHFFFAOYSA-N 0 0 198.247 0.928 10 0 ACAERN Cc1noc(CNCc2cn[nH]c2)n1 308743275 573813921 /nfs/dbraw/zinc/81/39/21/573813921.db2.gz PYCXQZZQDKUJFI-UHFFFAOYSA-N 0 0 193.210 0.391 10 0 ACAERN CC[NH+]1CC([C@@H](F)CO)C1 258433781 573813934 /nfs/dbraw/zinc/81/39/34/573813934.db2.gz DEPRUVSDSXIDLO-ZETCQYMHSA-N 0 0 147.193 0.269 10 0 ACAERN COC(=O)C[C@H](ON)C1CCC1 257879975 573813962 /nfs/dbraw/zinc/81/39/62/573813962.db2.gz LSMRABTZGFOAQA-ZETCQYMHSA-N 0 0 173.212 0.609 10 0 ACAERN COc1c(O)cc(CON)cc1F 258140806 573813972 /nfs/dbraw/zinc/81/39/72/573813972.db2.gz SIIPLLZFKCXQKZ-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN Cc1ccc([C@H](O)C[NH3+])cc1C(=O)[O-] 258145333 573813992 /nfs/dbraw/zinc/81/39/92/573813992.db2.gz SVCJAZHFLQJDOH-SECBINFHSA-N 0 0 195.218 0.685 10 0 ACAERN COC(=O)C[C@H](O)[C@@H](C)OC(C)C 393591247 573814027 /nfs/dbraw/zinc/81/40/27/573814027.db2.gz QRJXAOXGARBEQE-SFYZADRCSA-N 0 0 190.239 0.724 10 0 ACAERN O=C1CO[C@H](C[C@@H]2CCCCO2)CN1 258140306 573814028 /nfs/dbraw/zinc/81/40/28/573814028.db2.gz DBRUYKCMYSAJDC-DTWKUNHWSA-N 0 0 199.250 0.461 10 0 ACAERN CC(C)[C@@H](CO)c1nnns1 259622353 573814039 /nfs/dbraw/zinc/81/40/39/573814039.db2.gz XPRSSIPLDZFGTB-RXMQYKEDSA-N 0 0 173.241 0.665 10 0 ACAERN CCOC(=O)/C(C)=C1\OC(=O)N[C@@H]1C 222087211 573814059 /nfs/dbraw/zinc/81/40/59/573814059.db2.gz VGWLGYGRFNTJPZ-XOQWBGJWSA-N 0 0 199.206 0.952 10 0 ACAERN Cc1ccsc1C(=O)[C@H](O)C[NH3+] 259198008 573814061 /nfs/dbraw/zinc/81/40/61/573814061.db2.gz NCRPIFGQWIFBSD-ZCFIWIBFSA-N 0 0 185.248 0.559 10 0 ACAERN Cc1ncc2nc(N)ccc2n1 238522206 573814065 /nfs/dbraw/zinc/81/40/65/573814065.db2.gz LAHQJJPIIVCXKV-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN Cn1cnc([C@H]2CCC[C@H](O)C2)n1 714749849 573814069 /nfs/dbraw/zinc/81/40/69/573814069.db2.gz ZJVLJWKPPOETNH-YUMQZZPRSA-N 0 0 181.239 0.834 10 0 ACAERN O=C([O-])c1cnc([C@@H]2CC[NH2+]C2)s1 257880129 573814086 /nfs/dbraw/zinc/81/40/86/573814086.db2.gz RWOUMGYQJPAZIB-RXMQYKEDSA-N 0 0 198.247 0.918 10 0 ACAERN C[C@H]1[C@H](CO)CC(=O)N1C1CC1 259199549 573814100 /nfs/dbraw/zinc/81/41/00/573814100.db2.gz BYIITNCEHPMUCF-BQBZGAKWSA-N 0 0 169.224 0.378 10 0 ACAERN CC(=O)CN1C(=O)C[C@H](C2CC2)N1C 257880447 573814109 /nfs/dbraw/zinc/81/41/09/573814109.db2.gz VKHZMWSIOKWNIE-SECBINFHSA-N 0 0 196.250 0.433 10 0 ACAERN Cn1cnc2c(N)cccc2c1=O 238522610 573814138 /nfs/dbraw/zinc/81/41/38/573814138.db2.gz TVXWPOAPEDDEID-UHFFFAOYSA-N 0 0 175.191 0.516 10 0 ACAERN CNCc1nc(N)c2c(n1)CSC2 257880189 573814142 /nfs/dbraw/zinc/81/41/42/573814142.db2.gz VHFQATDKKGDTJU-UHFFFAOYSA-N 0 0 196.279 0.525 10 0 ACAERN C[C@H](O)Cc1cc2n(c1)CCN2C 84287784 573814160 /nfs/dbraw/zinc/81/41/60/573814160.db2.gz MJSZVGZIHCZWFN-QMMMGPOBSA-N 0 0 180.251 0.861 10 0 ACAERN Cc1ccccc1[C@@H](CO)CON 257881188 573814164 /nfs/dbraw/zinc/81/41/64/573814164.db2.gz LZPIYHIEXFMOII-VIFPVBQESA-N 0 0 181.235 0.961 10 0 ACAERN COc1cc(C[C@@H](C)O)ncn1 84288125 573814168 /nfs/dbraw/zinc/81/41/68/573814168.db2.gz DWZLOCLHZJVMSX-ZCFIWIBFSA-N 0 0 168.196 0.409 10 0 ACAERN Cc1nc(Cl)c(C)c(C(N)=O)n1 238530459 573814176 /nfs/dbraw/zinc/81/41/76/573814176.db2.gz WZOXKIJUMPKRHL-UHFFFAOYSA-N 0 0 185.614 0.846 10 0 ACAERN O=C1NCC[C@@]12CCSC2 258433844 573814184 /nfs/dbraw/zinc/81/41/84/573814184.db2.gz DHAGJSCGGDEZLY-ZETCQYMHSA-N 0 0 157.238 0.630 10 0 ACAERN Cn1c(=O)[nH]c(=S)c2nc[nH]c21 238521824 573814197 /nfs/dbraw/zinc/81/41/97/573814197.db2.gz LPZAOENYDGYYMT-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN [NH3+]CCn1[n-]c2c(c1=O)CSC2 257879992 573814198 /nfs/dbraw/zinc/81/41/98/573814198.db2.gz LTCSCSFUZLDBRW-UHFFFAOYSA-N 0 0 185.252 0.294 10 0 ACAERN Nc1snnc1CNC1CC1 257880310 573814219 /nfs/dbraw/zinc/81/42/19/573814219.db2.gz HARLATXXUUDKMK-UHFFFAOYSA-N 0 0 170.241 0.372 10 0 ACAERN CC(C)[C@H](SCC[NH3+])C(=O)[O-] 41049133 573814226 /nfs/dbraw/zinc/81/42/26/573814226.db2.gz ARHAFANPZMEOSL-LURJTMIESA-N 0 0 177.269 0.788 10 0 ACAERN CC(=O)OC/C=C1/CC[C@H]1O 238134148 573814233 /nfs/dbraw/zinc/81/42/33/573814233.db2.gz NEZMPKJCEIXPLA-RBMBQVQZSA-N 0 0 156.181 0.631 10 0 ACAERN O=Cc1cn(CC(F)(F)F)nn1 85271910 573814241 /nfs/dbraw/zinc/81/42/41/573814241.db2.gz WVZAFVKPTIJEQN-UHFFFAOYSA-N 0 0 179.101 0.653 10 0 ACAERN Oc1cccc2c1[C@H](O)C2 258435298 573814284 /nfs/dbraw/zinc/81/42/84/573814284.db2.gz DHZKEQDRQORFTB-SSDOTTSWSA-N 0 0 136.150 0.982 10 0 ACAERN CC(=O)C[C@]1(O)CCCCC1=O 238134258 573814286 /nfs/dbraw/zinc/81/42/86/573814286.db2.gz PCWNOJSFJYVWGQ-SECBINFHSA-N 0 0 170.208 0.840 10 0 ACAERN Cc1cc2nnnc-2ccc1N 238522123 573814351 /nfs/dbraw/zinc/81/43/51/573814351.db2.gz JPGWHLQWBKVXID-UHFFFAOYSA-N 0 0 160.180 0.867 10 0 ACAERN O=C([O-])c1cnc([C@H]2CC[NH2+]C2)s1 257880131 573814358 /nfs/dbraw/zinc/81/43/58/573814358.db2.gz RWOUMGYQJPAZIB-YFKPBYRVSA-N 0 0 198.247 0.918 10 0 ACAERN CC(C)(Cl)[C@@H](O)CO 238133110 573814360 /nfs/dbraw/zinc/81/43/60/573814360.db2.gz COXIJTHWUHFRLK-BYPYZUCNSA-N 0 0 138.594 0.357 10 0 ACAERN COc1cc(C[C@H](C)O)ncn1 84288124 573814393 /nfs/dbraw/zinc/81/43/93/573814393.db2.gz DWZLOCLHZJVMSX-LURJTMIESA-N 0 0 168.196 0.409 10 0 ACAERN C[C@]1(c2ccc(N)cc2)CNC(=O)N1 257880181 573814407 /nfs/dbraw/zinc/81/44/07/573814407.db2.gz VHARTHDFNVRIHG-SNVBAGLBSA-N 0 0 191.234 0.797 10 0 ACAERN Oc1ccc(CN2CC(O)C2)cc1 87182659 573814408 /nfs/dbraw/zinc/81/44/08/573814408.db2.gz QDRVZNMAAAWGSP-UHFFFAOYSA-N 0 0 179.219 0.569 10 0 ACAERN CC[NH+]1CC([C@H](F)CO)C1 258433779 573814410 /nfs/dbraw/zinc/81/44/10/573814410.db2.gz DEPRUVSDSXIDLO-SSDOTTSWSA-N 0 0 147.193 0.269 10 0 ACAERN Cc1ccc(C(=O)OCCO)cc1N 41047855 573814422 /nfs/dbraw/zinc/81/44/22/573814422.db2.gz RLDVIINLFFUAEX-UHFFFAOYSA-N 0 0 195.218 0.726 10 0 ACAERN Cc1ccsc1C(=O)[C@@H](O)C[NH3+] 259198006 573814424 /nfs/dbraw/zinc/81/44/24/573814424.db2.gz NCRPIFGQWIFBSD-LURJTMIESA-N 0 0 185.248 0.559 10 0 ACAERN O=C1C[C@@H](c2ccc(O)cc2)ON1 257881334 573814458 /nfs/dbraw/zinc/81/44/58/573814458.db2.gz MBEGFPLWAGKLRR-QMMMGPOBSA-N 0 0 179.175 0.885 10 0 ACAERN Cc1nc(C)n(CCCCO)n1 41062882 573814483 /nfs/dbraw/zinc/81/44/83/573814483.db2.gz SRKKSTNMBLJSMD-UHFFFAOYSA-N 0 0 169.228 0.667 10 0 ACAERN CN(N)C[C@@H](O)C1CCCCC1 257881104 573814485 /nfs/dbraw/zinc/81/44/85/573814485.db2.gz LYMRYTDXLMLZCN-SECBINFHSA-N 0 0 172.272 0.733 10 0 ACAERN CC(=O)N[C@@H]1Cn2cccc2C1=O 238130758 573823881 /nfs/dbraw/zinc/82/38/81/573823881.db2.gz MAELHKFURUKLHQ-SSDOTTSWSA-N 0 0 178.191 0.189 10 0 ACAERN Oc1ccc2c(c1)C[C@@H](O)CN2 257884843 573823898 /nfs/dbraw/zinc/82/38/98/573823898.db2.gz SMTDCMQSIGDSMZ-MRVPVSSYSA-N 0 0 165.192 0.721 10 0 ACAERN CC(C)(C)C(=O)[C@@H]1CCNC1=O 238131038 573826051 /nfs/dbraw/zinc/82/60/51/573826051.db2.gz DDGFJHLXALROOY-LURJTMIESA-N 0 0 169.224 0.738 10 0 ACAERN CSC[C@@H](CO)[C@H]1CCOC1 258148860 573823258 /nfs/dbraw/zinc/82/32/58/573823258.db2.gz MWGRLEWBDSKPLG-JGVFFNPUSA-N 0 0 176.281 0.994 10 0 ACAERN CCc1ccc(C(=O)NC2COC2)o1 87195953 573823265 /nfs/dbraw/zinc/82/32/65/573823265.db2.gz LKOWFOQTCGHTRD-UHFFFAOYSA-N 0 0 195.218 0.971 10 0 ACAERN Cn1nc(N)c2ccccc2c1=N 238525649 573823375 /nfs/dbraw/zinc/82/33/75/573823375.db2.gz ZDRJFVDPZJKXTR-UHFFFAOYSA-N 0 0 174.207 0.635 10 0 ACAERN CN[C@](C)(CC(N)=O)C(F)(F)F 215413571 573823403 /nfs/dbraw/zinc/82/34/03/573823403.db2.gz ROXJRFBJXSXRST-RXMQYKEDSA-N 0 0 184.161 0.402 10 0 ACAERN Cn1cnc([C@@H](O)[C@H](O)C(C)(C)C)n1 714751608 573823420 /nfs/dbraw/zinc/82/34/20/573823420.db2.gz XQJBYULRYZCXLA-BQBZGAKWSA-N 0 0 199.254 0.256 10 0 ACAERN CC(=O)c1cc(C(N)=O)c([O-])cc1O 238129677 573823428 /nfs/dbraw/zinc/82/34/28/573823428.db2.gz ILKJSGJCLQHREJ-UHFFFAOYSA-N 0 0 195.174 0.399 10 0 ACAERN C=Cn1cc2c(=O)[nH]cnc2n1 238139892 573823442 /nfs/dbraw/zinc/82/34/42/573823442.db2.gz PNKDWAPGOVWLNM-UHFFFAOYSA-N 0 0 162.152 0.220 10 0 ACAERN C[NH2+][C@H](/C=C/C(=O)[O-])c1ccc[nH]1 259202782 573823463 /nfs/dbraw/zinc/82/34/63/573823463.db2.gz FLWRNLGMOSQPPO-SMMXGFFBSA-N 0 0 180.207 0.916 10 0 ACAERN Cc1cc(=O)n2c(n1)SC[C@H](O)C2 238524864 573823504 /nfs/dbraw/zinc/82/35/04/573823504.db2.gz MBQHBYFYQUFWNP-ZCFIWIBFSA-N 0 0 198.247 0.018 10 0 ACAERN CC[C@](O)(COC)c1cnc(C)n1C 308445635 573823522 /nfs/dbraw/zinc/82/35/22/573823522.db2.gz AFVKPQNKLPHLTF-JTQLQIEISA-N 0 0 198.266 0.973 10 0 ACAERN COC(=O)[C@@H]1C=C[C@@H](CO)C1 198597483 573823560 /nfs/dbraw/zinc/82/35/60/573823560.db2.gz VBQMHKQWJRMQIP-RNFRBKRXSA-N 0 0 156.181 0.344 10 0 ACAERN COC(=O)c1nc(C)c(N(C)C)o1 259204458 573823661 /nfs/dbraw/zinc/82/36/61/573823661.db2.gz AFXXWVWHUTUDAL-UHFFFAOYSA-N 0 0 184.195 0.836 10 0 ACAERN O=C1CNCC[C@H]1C1CCOCC1 257884924 573823679 /nfs/dbraw/zinc/82/36/79/573823679.db2.gz MNFLOXCUENFQNM-VIFPVBQESA-N 0 0 183.251 0.592 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+][C@H]1CCCOC1 308444624 573823693 /nfs/dbraw/zinc/82/36/93/573823693.db2.gz NBDIRPUQPXDKOI-RDOCRHDPSA-N 0 0 199.250 0.786 10 0 ACAERN CN[C@@H](C)c1noc([C@H]2CCOC2)n1 257883916 573823768 /nfs/dbraw/zinc/82/37/68/573823768.db2.gz BOVUMVOFYSZOHO-BQBZGAKWSA-N 0 0 197.238 0.854 10 0 ACAERN COC(=O)C=CN[C@@H]1CCCC[C@@H]1O 308444873 573823843 /nfs/dbraw/zinc/82/38/43/573823843.db2.gz NJDCJUBXNCNKBV-WVXMWNJGSA-N 0 0 199.250 0.566 10 0 ACAERN CON(CCO)C(=O)NC1CCC1 308445574 573826076 /nfs/dbraw/zinc/82/60/76/573826076.db2.gz BCCJZANDFZAXMH-UHFFFAOYSA-N 0 0 188.227 0.104 10 0 ACAERN C[C@H]1OCC[C@@]1(C)n1cnnc1CO 235657813 573826081 /nfs/dbraw/zinc/82/60/81/573826081.db2.gz VMBUWHUMZXCSJS-VXNVDRBHSA-N 0 0 197.238 0.294 10 0 ACAERN CN[C@H](C)c1noc([C@H]2CCOC2)n1 257883919 573826092 /nfs/dbraw/zinc/82/60/92/573826092.db2.gz BOVUMVOFYSZOHO-RQJHMYQMSA-N 0 0 197.238 0.854 10 0 ACAERN CCc1nc2c(O)cccn2n1 257884308 573826133 /nfs/dbraw/zinc/82/61/33/573826133.db2.gz CSAUIDHUYWOLPB-UHFFFAOYSA-N 0 0 163.180 0.997 10 0 ACAERN C[C@H](OC[C@H]1CCOC1)C(N)=S 43515352 573826161 /nfs/dbraw/zinc/82/61/61/573826161.db2.gz QEIWHVZUMRLQIW-BQBZGAKWSA-N 0 0 189.280 0.714 10 0 ACAERN COc1ccc([C@H]2COC[C@H]2O)cn1 687981737 573826193 /nfs/dbraw/zinc/82/61/93/573826193.db2.gz HVMSKURUCVVFML-RKDXNWHRSA-N 0 0 195.218 0.565 10 0 ACAERN C[C@H](OC[C@H]1CCCO1)C(N)=S 43515009 573826199 /nfs/dbraw/zinc/82/61/99/573826199.db2.gz WXBKTVPHAXSILM-NKWVEPMBSA-N 0 0 189.280 0.857 10 0 ACAERN Cn1ccnc1C1(O)CCC(=O)CC1 84323389 573826220 /nfs/dbraw/zinc/82/62/20/573826220.db2.gz QLMHMMSCJRCPMO-UHFFFAOYSA-N 0 0 194.234 0.751 10 0 ACAERN C[C@@H](OC[C@@H]1CCOC1)C(N)=S 43515351 573826242 /nfs/dbraw/zinc/82/62/42/573826242.db2.gz QEIWHVZUMRLQIW-RNFRBKRXSA-N 0 0 189.280 0.714 10 0 ACAERN O=c1o[nH]c2cc(O)ccc12 258431612 573826296 /nfs/dbraw/zinc/82/62/96/573826296.db2.gz DADFJKUGDNHYSR-UHFFFAOYSA-N 0 0 151.121 0.827 10 0 ACAERN CC(=O)SC[C@H]1CCCNC1=O 238129234 573826338 /nfs/dbraw/zinc/82/63/38/573826338.db2.gz DQBMXDZNZNSHHD-SSDOTTSWSA-N 0 0 187.264 0.792 10 0 ACAERN CCOC(=O)/C=C/CNCC(F)F 147593660 573826375 /nfs/dbraw/zinc/82/63/75/573826375.db2.gz OMFKRLKAGGBIQU-ONEGZZNKSA-N 0 0 193.193 0.960 10 0 ACAERN O=C1CCC(O)([C@@H]2CCOC2)CC1 84323120 573826412 /nfs/dbraw/zinc/82/64/12/573826412.db2.gz MIGJERGSDNGEQV-MRVPVSSYSA-N 0 0 184.235 0.897 10 0 ACAERN CCN(C)c1ncnc(OC)c1N 87205317 573826419 /nfs/dbraw/zinc/82/64/19/573826419.db2.gz IZRUDLHMSKRPSV-UHFFFAOYSA-N 0 0 182.227 0.524 10 0 ACAERN COC1([C@@H](O)c2ncn(C)n2)CCC1 714751070 573826446 /nfs/dbraw/zinc/82/64/46/573826446.db2.gz UKEYCCUVHQKYGW-ZETCQYMHSA-N 0 0 197.238 0.418 10 0 ACAERN CC[C@@](C)(NC(=O)NC)C(N)=S 125196922 573826458 /nfs/dbraw/zinc/82/64/58/573826458.db2.gz JSCBRNYDJUJVPH-SSDOTTSWSA-N 0 0 189.284 0.370 10 0 ACAERN Cc1ccc([C@@H]2NNC(=O)[C@@H]2O)cc1 238524773 573826469 /nfs/dbraw/zinc/82/64/69/573826469.db2.gz JYOPWIDVSHLCDM-DTWKUNHWSA-N 0 0 192.218 0.031 10 0 ACAERN COC[C@H](C(=O)[O-])[C@@H]1CC[N@H+](C)C1 258148796 573826489 /nfs/dbraw/zinc/82/64/89/573826489.db2.gz MVXZIYXQOXQBJS-SFYZADRCSA-N 0 0 187.239 0.285 10 0 ACAERN CC[C@H](OC)C(=O)OC[C@@H](C)CO 308444683 573826547 /nfs/dbraw/zinc/82/65/47/573826547.db2.gz AULQWAAIAAZZBY-YUMQZZPRSA-N 0 0 190.239 0.583 10 0 ACAERN O=CNC[C@H]1CCCC[C@H]1CO 84318470 573826575 /nfs/dbraw/zinc/82/65/75/573826575.db2.gz LHRYUNMQOUAXJU-BDAKNGLRSA-N 0 0 171.240 0.531 10 0 ACAERN Cn1cnc([C@H](O)[C@@H](O)C(C)(C)C)n1 714751610 573826578 /nfs/dbraw/zinc/82/65/78/573826578.db2.gz XQJBYULRYZCXLA-RNFRBKRXSA-N 0 0 199.254 0.256 10 0 ACAERN CC(C)(CO)CN1NC2(CC2)CC1=O 257884722 573826609 /nfs/dbraw/zinc/82/66/09/573826609.db2.gz SKNHUVNAQOZHDA-UHFFFAOYSA-N 0 0 198.266 0.274 10 0 ACAERN CC(=O)C[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 238130084 573826615 /nfs/dbraw/zinc/82/66/15/573826615.db2.gz BIIPTMHEVPTQKF-RQJHMYQMSA-N 0 0 171.196 0.171 10 0 ACAERN O=C([O-])C[C@@H]1C[NH2+]C[C@@H](C2CC2)O1 87204719 573826659 /nfs/dbraw/zinc/82/66/59/573826659.db2.gz NQDSKTFQHPPNHD-SFYZADRCSA-N 0 0 185.223 0.228 10 0 ACAERN CN1C(=O)Cc2cc(N)c(F)cc21 257884652 573826660 /nfs/dbraw/zinc/82/66/60/573826660.db2.gz HUMYXUGSQRQMNZ-UHFFFAOYSA-N 0 0 180.182 0.927 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])CCCN(C2CC2)C1 107238951 573826669 /nfs/dbraw/zinc/82/66/69/573826669.db2.gz KDVMWCOJUFUFEQ-JTQLQIEISA-N 0 0 198.266 0.417 10 0 ACAERN O=C1NNc2ncnc(Cl)c2N1 238526203 573826701 /nfs/dbraw/zinc/82/67/01/573826701.db2.gz IZENSGFOJUORBS-UHFFFAOYSA-N 0 0 185.574 0.592 10 0 ACAERN C[C@H](O)c1nc(-c2nccn2C)no1 122789839 573826703 /nfs/dbraw/zinc/82/67/03/573826703.db2.gz WDBFBRJDJLCHQL-YFKPBYRVSA-N 0 0 194.194 0.523 10 0 ACAERN O=C1CCC(O)(c2cnccn2)CC1 84323125 573826714 /nfs/dbraw/zinc/82/67/14/573826714.db2.gz AHKRPKSLVLZPGB-UHFFFAOYSA-N 0 0 192.218 0.807 10 0 ACAERN CC(C)=C=C(CO)CCO 238131371 573826737 /nfs/dbraw/zinc/82/67/37/573826737.db2.gz VIHIIGAEOMTGGZ-UHFFFAOYSA-N 0 0 142.198 0.853 10 0 ACAERN C[C@H](CO)CN(C)C(=O)c1ccon1 688721151 573826787 /nfs/dbraw/zinc/82/67/87/573826787.db2.gz OQPBFNGJNBQXLV-ZETCQYMHSA-N 0 0 198.222 0.375 10 0 ACAERN COC[C@@H](C)Nc1cnc(OC)nc1 308751050 573826814 /nfs/dbraw/zinc/82/68/14/573826814.db2.gz UMGMIXBISPLYMV-SSDOTTSWSA-N 0 0 197.238 0.932 10 0 ACAERN O=CNC[C@@H]1CCCC[C@H]1CO 84318465 573826842 /nfs/dbraw/zinc/82/68/42/573826842.db2.gz LHRYUNMQOUAXJU-IUCAKERBSA-N 0 0 171.240 0.531 10 0 ACAERN O=C([O-])c1nc[nH]c1C[NH+]1CCCC1 257884688 573826847 /nfs/dbraw/zinc/82/68/47/573826847.db2.gz WBIWEXBADDOWEB-UHFFFAOYSA-N 0 0 195.222 0.704 10 0 ACAERN C[C@@H]1C[C@](O)(CC(=O)[O-])C[N@@H+]1C1CC1 107239285 573830225 /nfs/dbraw/zinc/83/02/25/573830225.db2.gz AENHVSDNHWSEAB-XCBNKYQSSA-N 0 0 199.250 0.449 10 0 ACAERN Nc1cccc2nc(CCCO)cn12 257885288 573830229 /nfs/dbraw/zinc/83/02/29/573830229.db2.gz FXWHNYOWYLZMMS-UHFFFAOYSA-N 0 0 191.234 0.841 10 0 ACAERN CN(N)C[C@@H](O)c1ccccc1O 257885092 573830240 /nfs/dbraw/zinc/83/02/40/573830240.db2.gz MOPFCBPQJQJJOO-SECBINFHSA-N 0 0 182.223 0.231 10 0 ACAERN COC(=O)C[C@@H]1CCOCC[C@@H]1O 259621932 573830248 /nfs/dbraw/zinc/83/02/48/573830248.db2.gz GFFBRTYPMOGIAR-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN CCCNc1ncnc(OC)c1N 87205280 573830250 /nfs/dbraw/zinc/83/02/50/573830250.db2.gz RTBVOWKKFXWKRL-UHFFFAOYSA-N 0 0 182.227 0.889 10 0 ACAERN Cn1cnc2c(CO)nccc21 238527865 573830252 /nfs/dbraw/zinc/83/02/52/573830252.db2.gz PXBBKZRVCWAULC-UHFFFAOYSA-N 0 0 163.180 0.461 10 0 ACAERN CC[C@]1(C)CO[C@H](CC(=O)[O-])C[NH2+]1 87204736 573830296 /nfs/dbraw/zinc/83/02/96/573830296.db2.gz UXHOFUMPTVXJPW-VXNVDRBHSA-N 0 0 187.239 0.618 10 0 ACAERN CC(=O)CCN1OCCCC1=O 257886297 573830297 /nfs/dbraw/zinc/83/02/97/573830297.db2.gz MRIWCNBIGVUVBK-UHFFFAOYSA-N 0 0 171.196 0.520 10 0 ACAERN 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573838025 /nfs/dbraw/zinc/83/80/25/573838025.db2.gz MUZOOLLPUQZERA-VIFPVBQESA-N 0 0 194.238 0.788 10 0 ACAERN C[N@@H+]1CCC[C@@H](c2nc(=O)o[n-]2)C1 257886969 573838037 /nfs/dbraw/zinc/83/80/37/573838037.db2.gz BYCCAXXKJCEWQK-ZCFIWIBFSA-N 0 0 183.211 0.584 10 0 ACAERN CCOCc1nnc2cnccn12 100979726 573838039 /nfs/dbraw/zinc/83/80/39/573838039.db2.gz FWCVHIXCLOZKAX-UHFFFAOYSA-N 0 0 178.195 0.661 10 0 ACAERN CC(=O)N[C@H]1C(=O)SCC1(C)C 238141693 573838055 /nfs/dbraw/zinc/83/80/55/573838055.db2.gz TVCFRXCHCMSUNH-LURJTMIESA-N 0 0 187.264 0.791 10 0 ACAERN CCn1ncnc1[C@@H](CN(C)C)[NH2+]C 308451244 573838083 /nfs/dbraw/zinc/83/80/83/573838083.db2.gz CIANUYSEUYHEPD-MRVPVSSYSA-N 0 0 197.286 0.120 10 0 ACAERN CC(C)[C@@H](C(N)=O)[C@@H]1CCC(=O)NC1 215439117 573842408 /nfs/dbraw/zinc/84/24/08/573842408.db2.gz WQEHHDQTXLHOIP-VXNVDRBHSA-N 0 0 198.266 0.270 10 0 ACAERN CC(=O)c1ncc(CO)cc1F 238158459 573842446 /nfs/dbraw/zinc/84/24/46/573842446.db2.gz CACXJGSQEOGYQQ-UHFFFAOYSA-N 0 0 169.155 0.916 10 0 ACAERN 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/nfs/dbraw/zinc/84/18/55/573841855.db2.gz SUTKNZFPDORTRK-LURJTMIESA-N 0 0 170.212 0.679 10 0 ACAERN CC[C@@H](C[C@H]1CCCC(=O)N1)C(N)=O 215438132 573841859 /nfs/dbraw/zinc/84/18/59/573841859.db2.gz JGJQWTSPYUSUMF-JGVFFNPUSA-N 0 0 198.266 0.557 10 0 ACAERN NOCc1cccc2c1OCC(=O)N2 258150602 573841867 /nfs/dbraw/zinc/84/18/67/573841867.db2.gz UBNCRRFNQYPWBJ-UHFFFAOYSA-N 0 0 194.190 0.408 10 0 ACAERN Cn1cc(CN[C@H]2COC[C@@H]2F)cn1 585297380 573841868 /nfs/dbraw/zinc/84/18/68/573841868.db2.gz BRRXCWZVBIXBOA-IUCAKERBSA-N 0 0 199.229 0.247 10 0 ACAERN CC[C@H](C[C@H]1CCC(=O)NC1)C(N)=O 215438378 573841907 /nfs/dbraw/zinc/84/19/07/573841907.db2.gz NJZVGBKBZBENFX-HTQZYQBOSA-N 0 0 198.266 0.414 10 0 ACAERN C[C@@]1(c2ncc(CO)cn2)CCCO1 87229294 573841923 /nfs/dbraw/zinc/84/19/23/573841923.db2.gz FQJIMNRJCDHRPO-JTQLQIEISA-N 0 0 194.234 0.995 10 0 ACAERN C[C@H](CC(N)=O)[C@H]1CCC(=O)NC1 215435626 573841924 /nfs/dbraw/zinc/84/19/24/573841924.db2.gz HNMVPNCXYPHIKU-RQJHMYQMSA-N 0 0 184.239 0.024 10 0 ACAERN 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573842256 /nfs/dbraw/zinc/84/22/56/573842256.db2.gz WQEHHDQTXLHOIP-APPZFPTMSA-N 0 0 198.266 0.270 10 0 ACAERN CCCNc1cc(=O)c1=O 101108088 573842265 /nfs/dbraw/zinc/84/22/65/573842265.db2.gz AMBMEWLUHMOIBK-UHFFFAOYSA-N 0 0 139.154 0.105 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@]1(C)CCCO1 87230182 573842266 /nfs/dbraw/zinc/84/22/66/573842266.db2.gz BSJHSPRANXTIKX-XVKPBYJWSA-N 0 0 199.250 0.649 10 0 ACAERN C[C@]1(c2noc(C=O)n2)CCCO1 87229391 573842286 /nfs/dbraw/zinc/84/22/86/573842286.db2.gz SVYDPHHFPTZPAO-MRVPVSSYSA-N 0 0 182.179 0.908 10 0 ACAERN CC1(C)NC(=O)[C@H](C(C)(C)C)N1 238158249 573842299 /nfs/dbraw/zinc/84/22/99/573842299.db2.gz MULMNCUWZGLTLO-ZCFIWIBFSA-N 0 0 170.256 0.857 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@@]1(C)CCCO1 87230184 573842303 /nfs/dbraw/zinc/84/23/03/573842303.db2.gz BSJHSPRANXTIKX-OIBJUYFYSA-N 0 0 199.250 0.649 10 0 ACAERN NC(=O)C1([C@H]2CCC(=O)NC2)CCC1 215437569 573842328 /nfs/dbraw/zinc/84/23/28/573842328.db2.gz YIKZSZOOLXMPOG-ZETCQYMHSA-N 0 0 196.250 0.168 10 0 ACAERN 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/nfs/dbraw/zinc/84/64/74/573846474.db2.gz AKAFQGGFBYCLQG-SECBINFHSA-N 0 0 199.254 0.028 10 0 ACAERN CC(=O)[C@@H]1C=C[C@@H]1CO 238160367 573846485 /nfs/dbraw/zinc/84/64/85/573846485.db2.gz WRVTUQKXEJARSJ-RQJHMYQMSA-N 0 0 126.155 0.370 10 0 ACAERN CC(C)C[C@@H]1NC(=O)[C@@]1(C)O 238160771 573846493 /nfs/dbraw/zinc/84/64/93/573846493.db2.gz KZAPCZVLBPMQLI-XPUUQOCRSA-N 0 0 157.213 0.282 10 0 ACAERN CN(Cc1ccn(C)n1)[C@H]1CC[C@@H]1O 585298599 573846509 /nfs/dbraw/zinc/84/65/09/573846509.db2.gz XVXPQLAECJSKID-UWVGGRQHSA-N 0 0 195.266 0.375 10 0 ACAERN CC(C)[C@H]1CNC(=O)N(C)C1=O 125241952 573846570 /nfs/dbraw/zinc/84/65/70/573846570.db2.gz LQJIVPNPDXCKLR-ZCFIWIBFSA-N 0 0 170.212 0.440 10 0 ACAERN C[C@H](O)CCc1ccncn1 84350806 573846602 /nfs/dbraw/zinc/84/66/02/573846602.db2.gz QFGCBLAJASAFQM-ZETCQYMHSA-N 0 0 152.197 0.790 10 0 ACAERN Cn1c(=O)c2cc(N)ccc2n1C 257889324 573846656 /nfs/dbraw/zinc/84/66/56/573846656.db2.gz NCVYRSIKQMFLSF-UHFFFAOYSA-N 0 0 177.207 0.459 10 0 ACAERN CC1(O)CN(c2ccncn2)C1 84355141 573846676 /nfs/dbraw/zinc/84/66/76/573846676.db2.gz RGRPCSKQWRHZLX-UHFFFAOYSA-N 0 0 165.196 0.048 10 0 ACAERN Cc1nccc(-c2ncnc(N)n2)n1 125245313 573846697 /nfs/dbraw/zinc/84/66/97/573846697.db2.gz BSTYEPPANBPZCF-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN Nc1cn([C@H]2CCSC2)cnc1=O 257888526 573846700 /nfs/dbraw/zinc/84/67/00/573846700.db2.gz KVAHIHLDMVPIHF-LURJTMIESA-N 0 0 197.263 0.504 10 0 ACAERN CC(=O)OC[C@@H]1Cc2c1cc[nH]c2=O 238159576 573846728 /nfs/dbraw/zinc/84/67/28/573846728.db2.gz XEHUBEAZLHMOCH-ZETCQYMHSA-N 0 0 193.202 0.578 10 0 ACAERN C[C@@](CO)(CON)C1CC1 258517134 573846748 /nfs/dbraw/zinc/84/67/48/573846748.db2.gz LYAUFSHUMMPCKE-SSDOTTSWSA-N 0 0 145.202 0.285 10 0 ACAERN CN1C(=O)CC(C)(C)NC1=O 125240145 573846790 /nfs/dbraw/zinc/84/67/90/573846790.db2.gz MAVYSAGQFIYSNT-UHFFFAOYSA-N 0 0 156.185 0.337 10 0 ACAERN CC1(C)OC(C)(C)[C@@H](C(N)=O)C1=O 101180261 573846792 /nfs/dbraw/zinc/84/67/92/573846792.db2.gz PKFMOJLTFPGBED-RXMQYKEDSA-N 0 0 185.223 0.244 10 0 ACAERN Cn1c(N)nc2c(C(N)=O)cccc21 238537056 573846828 /nfs/dbraw/zinc/84/68/28/573846828.db2.gz ULTWUFJAOFFHCM-UHFFFAOYSA-N 0 0 190.206 0.254 10 0 ACAERN OCc1nc(-c2ccncn2)no1 125239132 573846897 /nfs/dbraw/zinc/84/68/97/573846897.db2.gz GFDMXPYMLTUKGU-UHFFFAOYSA-N 0 0 178.151 0.019 10 0 ACAERN Cc1noc(CN(C)[C@H]2CC[C@H]2O)n1 585297718 573846901 /nfs/dbraw/zinc/84/69/01/573846901.db2.gz JJVOTUCGUQUIRN-JGVFFNPUSA-N 0 0 197.238 0.333 10 0 ACAERN Cc1cc(CON)c2c(c1)CC(=O)N2 258158082 573846911 /nfs/dbraw/zinc/84/69/11/573846911.db2.gz UVYPGEPYPGKPGB-UHFFFAOYSA-N 0 0 192.218 0.880 10 0 ACAERN F[C@H]1COC[C@H]1NCc1ccccn1 585298262 573846947 /nfs/dbraw/zinc/84/69/47/573846947.db2.gz RXSDYMLUEUZUKE-VHSXEESVSA-N 0 0 196.225 0.908 10 0 ACAERN COCC[C@H]1C[NH2+][C@](C)(C(=O)[O-])C1 258161266 573846951 /nfs/dbraw/zinc/84/69/51/573846951.db2.gz KXBWCPKUTRWARP-APPZFPTMSA-N 0 0 187.239 0.476 10 0 ACAERN CC(=O)[C@H]1C(=O)NC=CC=C1C 238159798 573846972 /nfs/dbraw/zinc/84/69/72/573846972.db2.gz 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/nfs/dbraw/zinc/84/71/13/573847113.db2.gz UZWGJIWYXHSMIQ-UHFFFAOYSA-N 0 0 192.218 0.567 10 0 ACAERN Cc1noc(CN(C)[C@H]2CC[C@@H]2O)n1 585297720 573847833 /nfs/dbraw/zinc/84/78/33/573847833.db2.gz JJVOTUCGUQUIRN-YUMQZZPRSA-N 0 0 197.238 0.333 10 0 ACAERN CC(C)=CCOC(=O)NC(N)=O 238152555 573847834 /nfs/dbraw/zinc/84/78/34/573847834.db2.gz XWDXYJNDSUJHEB-UHFFFAOYSA-N 0 0 172.184 0.758 10 0 ACAERN CN1C(=O)CN(C(C)(C)C)C1=O 125250127 573847836 /nfs/dbraw/zinc/84/78/36/573847836.db2.gz LVYRJOMZJONOQK-UHFFFAOYSA-N 0 0 170.212 0.679 10 0 ACAERN Cc1ccn(-c2cc(C)[nH]c(=O)n2)n1 238537736 573847858 /nfs/dbraw/zinc/84/78/58/573847858.db2.gz HVSMICKVNXSUQA-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN CC1(C)OC(C)(C)[C@H](C(N)=O)C1=O 101180259 573847869 /nfs/dbraw/zinc/84/78/69/573847869.db2.gz PKFMOJLTFPGBED-YFKPBYRVSA-N 0 0 185.223 0.244 10 0 ACAERN CC[C@H]1C(=O)N=C(C)NC1=O 210142927 573847241 /nfs/dbraw/zinc/84/72/41/573847241.db2.gz ZICRYNSGLBHRMM-UHFFFAOYSA-N 0 0 154.169 0.087 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@H](C)O)C1 87232140 573847289 /nfs/dbraw/zinc/84/72/89/573847289.db2.gz ZVTZCMKUXNYUGS-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN CN(Cc1ncon1)[C@H]1CC[C@H]1O 585298457 573847291 /nfs/dbraw/zinc/84/72/91/573847291.db2.gz VSHMWHXMFOQDEL-NKWVEPMBSA-N 0 0 183.211 0.025 10 0 ACAERN COCCc1ncc2n1[C@@H](O)CCC2 258150780 573847306 /nfs/dbraw/zinc/84/73/06/573847306.db2.gz HVNOHNULOYHVTG-JTQLQIEISA-N 0 0 196.250 0.899 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@@H]2CO2)C1 87232005 573847319 /nfs/dbraw/zinc/84/73/19/573847319.db2.gz FXMNKNCBCNUZGA-JGVFFNPUSA-N 0 0 169.224 0.644 10 0 ACAERN CN(C(=O)[C@@H]1CCCO1)[C@@H]1CC[C@H]1O 585298356 573847352 /nfs/dbraw/zinc/84/73/52/573847352.db2.gz ULTLPITZOHPDJR-HLTSFMKQSA-N 0 0 199.250 0.147 10 0 ACAERN Cc1ccc(N2CC(C)(O)C2)nc1 84354976 573847354 /nfs/dbraw/zinc/84/73/54/573847354.db2.gz NLWNQADNRGHKLT-UHFFFAOYSA-N 0 0 178.235 0.961 10 0 ACAERN CN1CC[NH+](CCCC2(O)CC2)CC1 258158724 573847356 /nfs/dbraw/zinc/84/73/56/573847356.db2.gz 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/nfs/dbraw/zinc/84/74/89/573847489.db2.gz XZTAVHNYQHJFNH-UHFFFAOYSA-N 0 0 182.223 0.637 10 0 ACAERN COC(=O)C[C@H](C)Nc1cnccn1 308451898 573847511 /nfs/dbraw/zinc/84/75/11/573847511.db2.gz COYHMNKEVJZFKL-ZETCQYMHSA-N 0 0 195.222 0.840 10 0 ACAERN CN(C(=O)CCO)c1ccccn1 258972192 573847544 /nfs/dbraw/zinc/84/75/44/573847544.db2.gz ZACFJHSZJORPBC-UHFFFAOYSA-N 0 0 180.207 0.427 10 0 ACAERN Cc1oc(CCO)cc1C(N)=O 238537608 573847614 /nfs/dbraw/zinc/84/76/14/573847614.db2.gz OAZGCLMHJLMRPQ-UHFFFAOYSA-N 0 0 169.180 0.222 10 0 ACAERN NC(=O)CC[C@@H]1CCCC12OCCO2 238537522 573847628 /nfs/dbraw/zinc/84/76/28/573847628.db2.gz CTUGGVDIJQTXHQ-QMMMGPOBSA-N 0 0 199.250 0.795 10 0 ACAERN Cc1cccnc1N1CC(C)(O)C1 84354971 573847633 /nfs/dbraw/zinc/84/76/33/573847633.db2.gz RSRNBDHZRPNFLL-UHFFFAOYSA-N 0 0 178.235 0.961 10 0 ACAERN Cn1cc(CC[C@@H]2COC[C@H]2O)cn1 687966496 573847696 /nfs/dbraw/zinc/84/76/96/573847696.db2.gz KUFCNUPCTHNPCJ-NXEZZACHSA-N 0 0 196.250 0.360 10 0 ACAERN Cc1nccc(-c2n[nH]c(CO)n2)n1 125249044 573847698 /nfs/dbraw/zinc/84/76/98/573847698.db2.gz LUFNVKRCINJXHV-UHFFFAOYSA-N 0 0 191.194 0.062 10 0 ACAERN COc1cccc(N2CC(C)(O)C2)n1 84355226 573847728 /nfs/dbraw/zinc/84/77/28/573847728.db2.gz YHJTVQGHDYUJPZ-UHFFFAOYSA-N 0 0 194.234 0.661 10 0 ACAERN CC1(C)CC[N@@H+]([C@H](C[NH3+])C(=O)[O-])C1 87251339 573847744 /nfs/dbraw/zinc/84/77/44/573847744.db2.gz WATSFZGILNXVKC-SSDOTTSWSA-N 0 0 186.255 0.130 10 0 ACAERN F[C@H]1COC[C@@H]1Nc1ncccn1 585298452 573847762 /nfs/dbraw/zinc/84/77/62/573847762.db2.gz VRECXSQAWXDLKU-BQBZGAKWSA-N 0 0 183.186 0.625 10 0 ACAERN Cn1c(N)nc2nc(Cl)[nH]c(=O)c21 238537472 573847771 /nfs/dbraw/zinc/84/77/71/573847771.db2.gz GFFQCXQQSKJWBO-UHFFFAOYSA-N 0 0 199.601 0.305 10 0 ACAERN CC(=S)N[C@H](CO)C(C)C 238152392 573847782 /nfs/dbraw/zinc/84/77/82/573847782.db2.gz WNVLEIIIGTWFHA-SSDOTTSWSA-N 0 0 161.270 0.940 10 0 ACAERN Cc1ccc2ncnc(N)c2n1 238537611 573847784 /nfs/dbraw/zinc/84/77/84/573847784.db2.gz NJXLYJNFPJVZLM-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 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GEAGKZOQAPBNLG-UHFFFAOYSA-N 0 0 186.255 0.636 10 0 ACAERN CCOC(CC[C@@H](O)CO)OCC 205340745 573859132 /nfs/dbraw/zinc/85/91/32/573859132.db2.gz QNORZCDESUNJJY-MRVPVSSYSA-N 0 0 192.255 0.519 10 0 ACAERN O=C([O-])C1(F)C[C@@H]2CC[C@H](C1)[NH2+]2 257890303 573859139 /nfs/dbraw/zinc/85/91/39/573859139.db2.gz NGNKIBOOBUUBDE-OFWQXNEASA-N 0 0 173.187 0.694 10 0 ACAERN COc1ncnc2c1NC[C@@H](C)N2C 87261731 573859145 /nfs/dbraw/zinc/85/91/45/573859145.db2.gz BPFMZXAFHIGPJJ-ZCFIWIBFSA-N 0 0 194.238 0.735 10 0 ACAERN Cc1nn(C)c2c1NC[C@H](C)N2C 87261740 573859153 /nfs/dbraw/zinc/85/91/53/573859153.db2.gz HKRLLMLFNBBLGN-LURJTMIESA-N 0 0 180.255 0.979 10 0 ACAERN c1cnc2c(c1)NC[C@H]1COC[C@H]1N2 87262801 573859193 /nfs/dbraw/zinc/85/91/93/573859193.db2.gz QZCAMJHCWLBUIA-IONNQARKSA-N 0 0 191.234 0.934 10 0 ACAERN NC(=O)CCCCn1ccccc1=O 308456038 573859237 /nfs/dbraw/zinc/85/92/37/573859237.db2.gz DWXFIFQBVFRZOM-UHFFFAOYSA-N 0 0 194.234 0.504 10 0 ACAERN CC(C)Cc1ccnc([C@H](N)CO)n1 258973248 573859242 /nfs/dbraw/zinc/85/92/42/573859242.db2.gz AODMWSOOFSKIDL-SECBINFHSA-N 0 0 195.266 0.667 10 0 ACAERN CC(C)[C@@H]1COC[C@H](C(=O)[O-])[NH2+]1 257891253 573861649 /nfs/dbraw/zinc/86/16/49/573861649.db2.gz NNCYCKPMZUGTBK-NKWVEPMBSA-N 0 0 173.212 0.084 10 0 ACAERN CC(C)[C@@H]1[NH2+]CC[C@H](O)[C@@H]1C(=O)[O-] 238168263 573861685 /nfs/dbraw/zinc/86/16/85/573861685.db2.gz PFAPHHZPGYYOKT-FXQIFTODSA-N 0 0 187.239 0.066 10 0 ACAERN COc1ncnc2c1NC[C@@H](C)CN2 87261501 573861773 /nfs/dbraw/zinc/86/17/73/573861773.db2.gz SVINRRLALOXXAL-ZCFIWIBFSA-N 0 0 194.238 0.959 10 0 ACAERN CC(=O)Cc1cccc([C@@H](O)CO)c1 258165651 573861778 /nfs/dbraw/zinc/86/17/78/573861778.db2.gz VJENFLGSZDDGDW-NSHDSACASA-N 0 0 194.230 0.844 10 0 ACAERN CC(=O)c1cc2c(N)[nH]nc2cn1 238169295 573861782 /nfs/dbraw/zinc/86/17/82/573861782.db2.gz VISVERLAUBSBTP-UHFFFAOYSA-N 0 0 176.179 0.743 10 0 ACAERN c1cnc2c(c1)NC[C@@H]1COC[C@H]1N2 87262803 573861785 /nfs/dbraw/zinc/86/17/85/573861785.db2.gz QZCAMJHCWLBUIA-VXNVDRBHSA-N 0 0 191.234 0.934 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](F)C(C)(C)C 257891228 573861796 /nfs/dbraw/zinc/86/17/96/573861796.db2.gz NNBQWLXACLQDFM-NTSWFWBYSA-N 0 0 177.219 0.871 10 0 ACAERN F[C@H]1CCCN1 101252020 573861801 /nfs/dbraw/zinc/86/18/01/573861801.db2.gz OQDXZZHGQBFAKM-SCSAIBSYSA-N 0 0 89.113 0.665 10 0 ACAERN CN(C)[C@H](N)c1ccccn1 259216200 573861830 /nfs/dbraw/zinc/86/18/30/573861830.db2.gz AITZYCQJAITTRI-QMMMGPOBSA-N 0 0 151.213 0.601 10 0 ACAERN Cc1nnc2ncnc(N)c2c1C 238548290 573861834 /nfs/dbraw/zinc/86/18/34/573861834.db2.gz NJBDGRZFYRFJDC-UHFFFAOYSA-N 0 0 175.195 0.619 10 0 ACAERN CN(CO)c1ccc[nH]1 258974307 573861841 /nfs/dbraw/zinc/86/18/41/573861841.db2.gz VOKMDPBBLBEUNP-UHFFFAOYSA-N 0 0 126.159 0.401 10 0 ACAERN Cc1nnc(-c2ccccc2N)n1N 238547202 573861912 /nfs/dbraw/zinc/86/19/12/573861912.db2.gz LKZPDLJUHRDYNE-UHFFFAOYSA-N 0 0 189.222 0.550 10 0 ACAERN CC(C)C1(O)CN(c2ccncn2)C1 84376516 573861923 /nfs/dbraw/zinc/86/19/23/573861923.db2.gz ABBFQISWFFAPCR-UHFFFAOYSA-N 0 0 193.250 0.684 10 0 ACAERN C=C/C=C/CN1C(=O)CC[C@@H]1CO 393565968 573861933 /nfs/dbraw/zinc/86/19/33/573861933.db2.gz LERWNNARUPLHIK-CDAZIORVSA-N 0 0 181.235 0.712 10 0 ACAERN CC(C)[C@H]1COC[C@H](C(=O)[O-])[NH2+]1 257891254 573861941 /nfs/dbraw/zinc/86/19/41/573861941.db2.gz NNCYCKPMZUGTBK-RNFRBKRXSA-N 0 0 173.212 0.084 10 0 ACAERN CC(C)C1(O)CN(c2ncns2)C1 84376522 573861942 /nfs/dbraw/zinc/86/19/42/573861942.db2.gz MPJWSOQAUJLLCD-UHFFFAOYSA-N 0 0 199.279 0.745 10 0 ACAERN C[C@@](CO)(CON)c1cccc(O)c1 257890748 573861973 /nfs/dbraw/zinc/86/19/73/573861973.db2.gz XAWGAUMSWIYFNO-SNVBAGLBSA-N 0 0 197.234 0.533 10 0 ACAERN CCN(OC)C(=O)C[C@@H]1CCCO1 308457775 573861979 /nfs/dbraw/zinc/86/19/79/573861979.db2.gz GNLPYROMRPDHFZ-QMMMGPOBSA-N 0 0 187.239 0.965 10 0 ACAERN CC(C)C1(O)CN([C@H]2CCOC2)C1 84376707 573861998 /nfs/dbraw/zinc/86/19/98/573861998.db2.gz DVMUPUZVDKNOCD-VIFPVBQESA-N 0 0 185.267 0.478 10 0 ACAERN Cc1nnc(-c2c(N)[nH][n-]c2=O)s1 238546203 573862021 /nfs/dbraw/zinc/86/20/21/573862021.db2.gz WVNHFHTXMFEDKB-UHFFFAOYSA-N 0 0 197.223 0.112 10 0 ACAERN Cn1ncc2c(C=O)cncc21 238547142 573862032 /nfs/dbraw/zinc/86/20/32/573862032.db2.gz LVHFVVNRMLLUAC-UHFFFAOYSA-N 0 0 161.164 0.781 10 0 ACAERN CCOC(=O)C1(C)OCC(C)CO1 200458326 573862034 /nfs/dbraw/zinc/86/20/34/573862034.db2.gz DOWTYGOVHDAOOF-UHFFFAOYSA-N 0 0 188.223 0.949 10 0 ACAERN C[N@H+](C[C@H](N)C(=O)[O-])C1CCCC1 43700036 573862041 /nfs/dbraw/zinc/86/20/41/573862041.db2.gz KKMLGEHNEKDCPN-QMMMGPOBSA-N 0 0 186.255 0.273 10 0 ACAERN CCCCC[N@H+](C)C[C@H](N)C(=O)[O-] 43700056 573862104 /nfs/dbraw/zinc/86/21/04/573862104.db2.gz BLHSNQLWWVGNAH-QMMMGPOBSA-N 0 0 188.271 0.520 10 0 ACAERN OC[C@@H](O)CC[C@@H](O)C1CCCC1 127418944 573862159 /nfs/dbraw/zinc/86/21/59/573862159.db2.gz ZKZZWYJDNBUUNZ-VHSXEESVSA-N 0 0 188.267 0.671 10 0 ACAERN F[C@@H]1CCCN1 101252021 573862175 /nfs/dbraw/zinc/86/21/75/573862175.db2.gz OQDXZZHGQBFAKM-BYPYZUCNSA-N 0 0 89.113 0.665 10 0 ACAERN Cc1cnn2cc(O)cnc12 238547501 573862193 /nfs/dbraw/zinc/86/21/93/573862193.db2.gz GBBKPZNTHWRGOJ-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN O=S(=O)(NO)Nc1ccccc1 257891031 573862212 /nfs/dbraw/zinc/86/22/12/573862212.db2.gz GOZIGZCHXNZHNA-UHFFFAOYSA-N 0 0 188.208 0.322 10 0 ACAERN OC1(C2CC2)CN(Cc2ncon2)C1 84377194 573862242 /nfs/dbraw/zinc/86/22/42/573862242.db2.gz ZXUVZQQSSIGRBR-UHFFFAOYSA-N 0 0 195.222 0.026 10 0 ACAERN O=c1nc(C2CC2)o[nH]1 258164379 573862247 /nfs/dbraw/zinc/86/22/47/573862247.db2.gz XAQPJKIHXTYPTL-UHFFFAOYSA-N 0 0 126.115 0.653 10 0 ACAERN C#[N+]CC(=O)N[C@H](C(=O)[O-])C(C)C 216701115 573862287 /nfs/dbraw/zinc/86/22/87/573862287.db2.gz VMXNIRDEZRRASF-ZETCQYMHSA-N 0 0 184.195 0.131 10 0 ACAERN COCC(=O)c1ncc[nH]1 79633887 573862289 /nfs/dbraw/zinc/86/22/89/573862289.db2.gz NARNRRUZKDVMDQ-UHFFFAOYSA-N 0 0 140.142 0.239 10 0 ACAERN FC(F)(F)c1nnns1 259215304 573862310 /nfs/dbraw/zinc/86/23/10/573862310.db2.gz BSQVMBFPLIRRML-UHFFFAOYSA-N 0 0 155.104 0.952 10 0 ACAERN CC(C)[C@@H]1OC[C@@H](CCO)O1 238171526 573862331 /nfs/dbraw/zinc/86/23/31/573862331.db2.gz IQJAONQQKUUERI-HTQZYQBOSA-N 0 0 160.213 0.766 10 0 ACAERN OC[C@@H](O)[C@@H]1CCSC1 224740051 573861597 /nfs/dbraw/zinc/86/15/97/573861597.db2.gz XBNCRZVUKQMPDJ-PHDIDXHHSA-N 0 0 148.227 0.093 10 0 ACAERN Cc1nc2c(nc1C)[C@H](O)N=CN2 238540881 573865685 /nfs/dbraw/zinc/86/56/85/573865685.db2.gz WOADWKVDGCSBLF-QMMMGPOBSA-N 0 0 178.195 0.347 10 0 ACAERN C[S@](=O)c1cccnn1 223687257 573864928 /nfs/dbraw/zinc/86/49/28/573864928.db2.gz XWEZOHRGOBUIBB-VIFPVBQESA-N 0 0 142.183 0.214 10 0 ACAERN CC(C)[C@H]1C[C@](C)(O)C1=O 238171899 573864937 /nfs/dbraw/zinc/86/49/37/573864937.db2.gz JMJZSAQUFKBDAZ-SVRRBLITSA-N 0 0 142.198 0.982 10 0 ACAERN OCc1cnoc1C[C@H]1CCCO1 258439654 573864952 /nfs/dbraw/zinc/86/49/52/573864952.db2.gz GJNBCTJFDKTNEJ-MRVPVSSYSA-N 0 0 183.207 0.888 10 0 ACAERN CC(C)OC(=O)[C@@H](C)[C@H](C)O 101440735 573865691 /nfs/dbraw/zinc/86/56/91/573865691.db2.gz NTTQRNNXORBARJ-BQBZGAKWSA-N 0 0 160.213 0.955 10 0 ACAERN Cc1ccn2nc(CO)cc2n1 238540875 573864991 /nfs/dbraw/zinc/86/49/91/573864991.db2.gz DWBQQCDNLRAXCX-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN COCCNc1cnsn1 76500887 573864994 /nfs/dbraw/zinc/86/49/94/573864994.db2.gz ZUJWTPJFKRPDRR-UHFFFAOYSA-N 0 0 159.214 0.596 10 0 ACAERN CC(C)[C@@H]1COC[C@@H](C(=O)[O-])[NH2+]1 257891250 573865020 /nfs/dbraw/zinc/86/50/20/573865020.db2.gz NNCYCKPMZUGTBK-BQBZGAKWSA-N 0 0 173.212 0.084 10 0 ACAERN O=C([O-])[C@H](O)[C@@H]1[NH2+]Cc2ccccc21 84379322 573865022 /nfs/dbraw/zinc/86/50/22/573865022.db2.gz QGRQNCJMHWFQRQ-RKDXNWHRSA-N 0 0 193.202 0.276 10 0 ACAERN Cc1ccc(N(C)C[C@H](O)CO)o1 259214514 573865031 /nfs/dbraw/zinc/86/50/31/573865031.db2.gz XGSRSECDFGCVPL-QMMMGPOBSA-N 0 0 185.223 0.377 10 0 ACAERN CCC(=O)C[C@@H](C)CO 101438487 573865066 /nfs/dbraw/zinc/86/50/66/573865066.db2.gz QJDXZJKPHWBXIB-ZCFIWIBFSA-N 0 0 130.187 0.984 10 0 ACAERN COC1(c2cc[nH]c2)COC1 259214301 573865072 /nfs/dbraw/zinc/86/50/72/573865072.db2.gz YQVUQJBVDRLDRQ-UHFFFAOYSA-N 0 0 153.181 0.887 10 0 ACAERN NC(=O)[C@@H]1O[C@H]1C1CCCCC1 238540544 573865085 /nfs/dbraw/zinc/86/50/85/573865085.db2.gz PLKPPIDPDLSSBL-JGVFFNPUSA-N 0 0 169.224 0.819 10 0 ACAERN C[C@H]1Oc2ccccc2[C@H](O)[C@@H]1O 101366929 573865087 /nfs/dbraw/zinc/86/50/87/573865087.db2.gz WTTBBAMWFRKZIR-DRTBCBBWSA-N 0 0 180.203 0.862 10 0 ACAERN OCc1nc(C2CC2)c[nH]1 258440723 573865119 /nfs/dbraw/zinc/86/51/19/573865119.db2.gz DYOSBQYEWKXQQG-UHFFFAOYSA-N 0 0 138.170 0.779 10 0 ACAERN CCCCOC(=O)[C@@H]1CNCCO1 43705336 573865125 /nfs/dbraw/zinc/86/51/25/573865125.db2.gz QKMIIHQTSFZTII-QMMMGPOBSA-N 0 0 187.239 0.318 10 0 ACAERN OCc1cnoc1C[C@@H]1CCCO1 258439655 573865132 /nfs/dbraw/zinc/86/51/32/573865132.db2.gz GJNBCTJFDKTNEJ-QMMMGPOBSA-N 0 0 183.207 0.888 10 0 ACAERN CC1(CCO)C=C1 238172097 573865152 /nfs/dbraw/zinc/86/51/52/573865152.db2.gz CAGMRZZIWJLSBT-UHFFFAOYSA-N 0 0 98.145 0.945 10 0 ACAERN CCC[N@H+](C[C@H](N)C(=O)[O-])C(C)C 43700050 573865190 /nfs/dbraw/zinc/86/51/90/573865190.db2.gz JVVPCLAKSKGRNL-QMMMGPOBSA-N 0 0 188.271 0.519 10 0 ACAERN CC(C)CN1C(=O)CC[C@@H](N)C1=O 84386521 573865202 /nfs/dbraw/zinc/86/52/02/573865202.db2.gz SPLRKQCPTSZNTK-SSDOTTSWSA-N 0 0 184.239 0.119 10 0 ACAERN Cn1ccc(=[NH2+])c(C(=O)[O-])c1 238548694 573865240 /nfs/dbraw/zinc/86/52/40/573865240.db2.gz MKQDNPNBNQWKCR-UHFFFAOYSA-N 0 0 152.153 0.203 10 0 ACAERN COC(=O)[C@H](O)c1c(C)ccnc1N 84379046 573865279 /nfs/dbraw/zinc/86/52/79/573865279.db2.gz PKRCQXDDOYSMPU-SSDOTTSWSA-N 0 0 196.206 0.179 10 0 ACAERN Cc1ccc([C@H]2COCC(=O)N2)cn1 238548389 573865283 /nfs/dbraw/zinc/86/52/83/573865283.db2.gz PYJHFULHNZABKK-SECBINFHSA-N 0 0 192.218 0.578 10 0 ACAERN CCCC(=O)NC=O 101431140 573865307 /nfs/dbraw/zinc/86/53/07/573865307.db2.gz YMFONJSGPAJQCP-UHFFFAOYSA-N 0 0 115.132 0.059 10 0 ACAERN O=C1C[C@@H](c2ncc(F)cc2F)CN1 238549121 573865311 /nfs/dbraw/zinc/86/53/11/573865311.db2.gz JTQLXYGCVOZJRW-RXMQYKEDSA-N 0 0 198.172 0.963 10 0 ACAERN O=C([O-])[C@H](O)[C@H]1[NH2+]Cc2ccccc21 84379321 573865334 /nfs/dbraw/zinc/86/53/34/573865334.db2.gz QGRQNCJMHWFQRQ-DTWKUNHWSA-N 0 0 193.202 0.276 10 0 ACAERN NC(=O)NCCNc1ncccc1F 125308355 573865357 /nfs/dbraw/zinc/86/53/57/573865357.db2.gz MAVHFLVPYZOJLU-UHFFFAOYSA-N 0 0 198.201 0.301 10 0 ACAERN ONCc1nc2ncc(Cl)cn2n1 214994035 573865368 /nfs/dbraw/zinc/86/53/68/573865368.db2.gz PACSVYOXPLSMMA-UHFFFAOYSA-N 0 0 199.601 0.257 10 0 ACAERN CC(=O)Cc1cccc([C@H](O)CO)c1 258165647 573865385 /nfs/dbraw/zinc/86/53/85/573865385.db2.gz VJENFLGSZDDGDW-LLVKDONJSA-N 0 0 194.230 0.844 10 0 ACAERN CC1(C)C=C1CO 238171113 573865386 /nfs/dbraw/zinc/86/53/86/573865386.db2.gz BOKKTIDYZIMTBZ-UHFFFAOYSA-N 0 0 98.145 0.945 10 0 ACAERN CC1(C)OCC(/C=C/CO)CO1 238170814 573865403 /nfs/dbraw/zinc/86/54/03/573865403.db2.gz KEIPJTCRVHMVJM-ONEGZZNKSA-N 0 0 172.224 0.934 10 0 ACAERN CCCCC[N@H+](C)C[C@@H](N)C(=O)[O-] 43700057 573865406 /nfs/dbraw/zinc/86/54/06/573865406.db2.gz BLHSNQLWWVGNAH-MRVPVSSYSA-N 0 0 188.271 0.520 10 0 ACAERN CC1(C)N=C(CO)CO1 238170607 573865464 /nfs/dbraw/zinc/86/54/64/573865464.db2.gz RNHLMCWFMZHGSD-UHFFFAOYSA-N 0 0 129.159 0.186 10 0 ACAERN O=C([O-])[C@H]1CCC12C[NH2+]C2 258440845 573865470 /nfs/dbraw/zinc/86/54/70/573865470.db2.gz FAVZHHYPCRTOMQ-RXMQYKEDSA-N 0 0 141.170 0.071 10 0 ACAERN CC[C@@H]1CC[NH2+][C@H]([C@H](O)C(=O)[O-])C1 84379295 573865478 /nfs/dbraw/zinc/86/54/78/573865478.db2.gz XYCCYSUKDNMEAG-CSMHCCOUSA-N 0 0 187.239 0.210 10 0 ACAERN CN1NCC[C@H]2CCC[C@H]21 258519171 573865552 /nfs/dbraw/zinc/86/55/52/573865552.db2.gz MCFTVUZYZGJTSN-HTQZYQBOSA-N 0 0 140.230 0.995 10 0 ACAERN Cc1nc2n(c1C=O)C(C)(C)CNC2 238540367 573865590 /nfs/dbraw/zinc/86/55/90/573865590.db2.gz QOFAARPWRCKINN-UHFFFAOYSA-N 0 0 193.250 0.842 10 0 ACAERN Cc1ccc([C@H]2COCC(=O)N2)nc1 238548408 573865611 /nfs/dbraw/zinc/86/56/11/573865611.db2.gz SMGAQYNLWGWCDL-SECBINFHSA-N 0 0 192.218 0.578 10 0 ACAERN CCCS(=O)(=O)C1(CO)CCC1 259213136 573865613 /nfs/dbraw/zinc/86/56/13/573865613.db2.gz LQTZLXDCESZKKQ-UHFFFAOYSA-N 0 0 192.280 0.726 10 0 ACAERN CCN1[C@@H](O)Nc2ccccc2[C@@H]1O 101436695 573865619 /nfs/dbraw/zinc/86/56/19/573865619.db2.gz QYRMSBKRXJGFTK-UWVGGRQHSA-N 0 0 194.234 0.701 10 0 ACAERN CNC(=O)N1C[C@H](C)[NH2+][C@@H](C)C1 125305909 573865635 /nfs/dbraw/zinc/86/56/35/573865635.db2.gz XHSPDFUHGFYDIP-BQBZGAKWSA-N 0 0 171.244 0.008 10 0 ACAERN CC(C)[C@H]1N=C(CO)CO1 238171029 573865649 /nfs/dbraw/zinc/86/56/49/573865649.db2.gz KEZOSDLYINCYQK-ZETCQYMHSA-N 0 0 143.186 0.432 10 0 ACAERN C[C@](CO)(CON)c1cccc(O)c1 257890744 573865651 /nfs/dbraw/zinc/86/56/51/573865651.db2.gz XAWGAUMSWIYFNO-JTQLQIEISA-N 0 0 197.234 0.533 10 0 ACAERN C=CC(=O)N1CCC[C@@H](C(=O)OC)C1 125317799 573865666 /nfs/dbraw/zinc/86/56/66/573865666.db2.gz QQKDCKIOFUZYJB-MRVPVSSYSA-N 0 0 197.234 0.584 10 0 ACAERN CC(=O)CN1N[C@H](C(C)C)CC1=O 257891156 573865677 /nfs/dbraw/zinc/86/56/77/573865677.db2.gz NKLYKPRATXVCTD-QMMMGPOBSA-N 0 0 184.239 0.337 10 0 ACAERN CC[C@H](C)OC(=O)[C@H]1CNCCO1 43705343 573865680 /nfs/dbraw/zinc/86/56/80/573865680.db2.gz BPHVMOBPURFHHF-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN Cc1nnc(C(=O)[C@H]2C[C@@H](F)CN2)o1 238540341 573865704 /nfs/dbraw/zinc/86/57/04/573865704.db2.gz WMJJXCGHSGPPKK-PHDIDXHHSA-N 0 0 199.185 0.261 10 0 ACAERN CC(C)NC1=NC(C)(C)NC1=O 238161637 573866533 /nfs/dbraw/zinc/86/65/33/573866533.db2.gz AIGQDPLTUAGOBB-UHFFFAOYSA-N 0 0 169.228 0.249 10 0 ACAERN OCCN1CCc2cccnc21 258164667 573865722 /nfs/dbraw/zinc/86/57/22/573865722.db2.gz QYLWMFOCPIEJLT-UHFFFAOYSA-N 0 0 164.208 0.436 10 0 ACAERN CC(C)[C@@H]1OC(=O)C[C@H]1[NH3+] 238170182 573865775 /nfs/dbraw/zinc/86/57/75/573865775.db2.gz PGCXTJJZZNACAR-VDTYLAMSSA-N 0 0 143.186 0.285 10 0 ACAERN CCCN1C[C@@H](CO)COC1=O 259214083 573865783 /nfs/dbraw/zinc/86/57/83/573865783.db2.gz GINGLQVIRUKURE-ZETCQYMHSA-N 0 0 173.212 0.457 10 0 ACAERN COC(=O)COC(=O)C1CC(C)C1 308458599 573866541 /nfs/dbraw/zinc/86/65/41/573866541.db2.gz GUSSAELRECIGQW-UHFFFAOYSA-N 0 0 186.207 0.749 10 0 ACAERN S=c1[n-]nc([C@@H]2CC[NH2+]C2)o1 259214690 573865812 /nfs/dbraw/zinc/86/58/12/573865812.db2.gz OBMSDFFWULATGQ-SCSAIBSYSA-N 0 0 171.225 0.435 10 0 ACAERN CC1(CCCO)[C@H](O)CCC[C@H]1O 238171781 573865822 /nfs/dbraw/zinc/86/58/22/573865822.db2.gz MZZNJPQUAOUIFT-RKDXNWHRSA-N 0 0 188.267 0.671 10 0 ACAERN CCOC(C)(C)C[C@@H](N)C(=O)OC 258975704 573865826 /nfs/dbraw/zinc/86/58/26/573865826.db2.gz DGTIAQGIYGDQHW-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN CC(C)[C@@H]1OC[C@H](CCO)O1 238171693 573865831 /nfs/dbraw/zinc/86/58/31/573865831.db2.gz IQJAONQQKUUERI-JGVFFNPUSA-N 0 0 160.213 0.766 10 0 ACAERN COC(=O)[C@@H](O)c1cc(C)cnc1N 84379047 573865855 /nfs/dbraw/zinc/86/58/55/573865855.db2.gz UPDZPVMIHUEUBZ-ZETCQYMHSA-N 0 0 196.206 0.179 10 0 ACAERN O=C1OCc2cnc(F)cc21 238540438 573865858 /nfs/dbraw/zinc/86/58/58/573865858.db2.gz AHFPJJBOMHCGTG-UHFFFAOYSA-N 0 0 153.112 0.891 10 0 ACAERN Cn1[nH]cc2nc(C=O)nc1-2 238548620 573865864 /nfs/dbraw/zinc/86/58/64/573865864.db2.gz ZNFPGBZFYYYRLC-UHFFFAOYSA-N 0 0 150.141 0.109 10 0 ACAERN Cc1cccc([C@@H](O)CON)c1 258440835 573865866 /nfs/dbraw/zinc/86/58/66/573865866.db2.gz FAIQQTUTZIJDSN-VIFPVBQESA-N 0 0 167.208 0.919 10 0 ACAERN CC(C)CC[N@H+](C)C[C@@H](N)C(=O)[O-] 43700271 573865871 /nfs/dbraw/zinc/86/58/71/573865871.db2.gz JXNFCNOVQLSBSL-MRVPVSSYSA-N 0 0 188.271 0.376 10 0 ACAERN Nc1nnc2c(O)cccn12 258438884 573865873 /nfs/dbraw/zinc/86/58/73/573865873.db2.gz DWHZYZJQXQNEOI-UHFFFAOYSA-N 0 0 150.141 0.017 10 0 ACAERN COCCC[NH2+][C@@H]1C[C@H]1C(=O)[O-] 259215413 573865886 /nfs/dbraw/zinc/86/58/86/573865886.db2.gz JYTLDPNVNHHISP-RNFRBKRXSA-N 0 0 173.212 0.086 10 0 ACAERN C#[N+]CC(=O)N[C@@H](C(=O)[O-])C(C)C 216701068 573865889 /nfs/dbraw/zinc/86/58/89/573865889.db2.gz VMXNIRDEZRRASF-SSDOTTSWSA-N 0 0 184.195 0.131 10 0 ACAERN CCN1C[C@](C)(CCO)OC1=O 258165589 573865911 /nfs/dbraw/zinc/86/59/11/573865911.db2.gz YRHWTEZHUBWSIM-QMMMGPOBSA-N 0 0 173.212 0.600 10 0 ACAERN CCCC[N@H+](CC)C[C@H](N)C(=O)[O-] 43699948 573865914 /nfs/dbraw/zinc/86/59/14/573865914.db2.gz WFCWODBDOOYDJR-QMMMGPOBSA-N 0 0 188.271 0.520 10 0 ACAERN COC(=O)[C@H](O)c1cc(C)cnc1N 84379048 573865919 /nfs/dbraw/zinc/86/59/19/573865919.db2.gz UPDZPVMIHUEUBZ-SSDOTTSWSA-N 0 0 196.206 0.179 10 0 ACAERN CC[C@H](C)CN1C(=O)CC[C@@H](N)C1=O 84386618 573865927 /nfs/dbraw/zinc/86/59/27/573865927.db2.gz SVECEKMPHNLRQA-JGVFFNPUSA-N 0 0 198.266 0.509 10 0 ACAERN Cc1c(C(N)=O)c(N)[nH]c(=O)c1C 238540246 573865965 /nfs/dbraw/zinc/86/59/65/573865965.db2.gz XOBBGBAQUMQCCE-UHFFFAOYSA-N 0 0 181.195 0.085 10 0 ACAERN CN1NCC[C@@H]2CCC[C@H]21 258519176 573865982 /nfs/dbraw/zinc/86/59/82/573865982.db2.gz MCFTVUZYZGJTSN-JGVFFNPUSA-N 0 0 140.230 0.995 10 0 ACAERN O=C(CCn1ccnn1)OC1CC1 393566560 573866009 /nfs/dbraw/zinc/86/60/09/573866009.db2.gz TWZOEOIEGZPYJB-UHFFFAOYSA-N 0 0 181.195 0.374 10 0 ACAERN Cc1nnc(C(=O)[C@@H]2C[C@@H](F)CN2)o1 238540277 573866061 /nfs/dbraw/zinc/86/60/61/573866061.db2.gz WMJJXCGHSGPPKK-RITPCOANSA-N 0 0 199.185 0.261 10 0 ACAERN CN(C)[C@@H](N)c1ccccn1 259216196 573866075 /nfs/dbraw/zinc/86/60/75/573866075.db2.gz AITZYCQJAITTRI-MRVPVSSYSA-N 0 0 151.213 0.601 10 0 ACAERN NC(=O)NCCNc1cccc(F)n1 125308595 573866077 /nfs/dbraw/zinc/86/60/77/573866077.db2.gz OUGBUAMYRNFKDF-UHFFFAOYSA-N 0 0 198.201 0.301 10 0 ACAERN Cc1ccn2nc(C=O)cc2n1 238540745 573866086 /nfs/dbraw/zinc/86/60/86/573866086.db2.gz YYGKBEPTGSRRTF-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN Cc1ccc(N(C)CNN)cc1 259215596 573866108 /nfs/dbraw/zinc/86/61/08/573866108.db2.gz XKPLTPYSNRHRHL-UHFFFAOYSA-N 0 0 165.240 0.852 10 0 ACAERN CC[C@H](C)CN1C(=O)CC[C@H](N)C1=O 84386612 573866121 /nfs/dbraw/zinc/86/61/21/573866121.db2.gz SVECEKMPHNLRQA-YUMQZZPRSA-N 0 0 198.266 0.509 10 0 ACAERN OC[C@@H]1CO[C@H](C2CCOCC2)O1 258439707 573866133 /nfs/dbraw/zinc/86/61/33/573866133.db2.gz GKPMBAAUXUGTBI-BDAKNGLRSA-N 0 0 188.223 0.147 10 0 ACAERN CCCC[N@H+](CC)C[C@@H](N)C(=O)[O-] 43699949 573866134 /nfs/dbraw/zinc/86/61/34/573866134.db2.gz WFCWODBDOOYDJR-MRVPVSSYSA-N 0 0 188.271 0.520 10 0 ACAERN CC[C@@H](C)CN1C(=O)CC[C@@H](N)C1=O 84386614 573866142 /nfs/dbraw/zinc/86/61/42/573866142.db2.gz SVECEKMPHNLRQA-HTQZYQBOSA-N 0 0 198.266 0.509 10 0 ACAERN CC[C@@H]1CC[NH2+][C@@H]([C@H](O)C(=O)[O-])C1 84379297 573866175 /nfs/dbraw/zinc/86/61/75/573866175.db2.gz XYCCYSUKDNMEAG-PRJMDXOYSA-N 0 0 187.239 0.210 10 0 ACAERN Cc1cc2c(cc1NCNN)OCO2 259215462 573866180 /nfs/dbraw/zinc/86/61/80/573866180.db2.gz XHZQGOUMFGAFQE-UHFFFAOYSA-N 0 0 195.222 0.556 10 0 ACAERN CC[C@@H](C)OC(=O)[C@@H]1CNCCO1 43705340 573866227 /nfs/dbraw/zinc/86/62/27/573866227.db2.gz BPHVMOBPURFHHF-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CCCCOC(=O)[C@H]1CNCCO1 43705337 573866238 /nfs/dbraw/zinc/86/62/38/573866238.db2.gz QKMIIHQTSFZTII-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN OC[C@@H]1CO[C@@H](C2CCC2)O1 258439658 573866259 /nfs/dbraw/zinc/86/62/59/573866259.db2.gz GJRUDZBHFSXKBZ-HTQZYQBOSA-N 0 0 158.197 0.520 10 0 ACAERN O=C1CN[C@@H](c2cccc(O)c2)C1 258975514 573866284 /nfs/dbraw/zinc/86/62/84/573866284.db2.gz UZMUMGRIXLPELK-SNVBAGLBSA-N 0 0 177.203 0.996 10 0 ACAERN C[C@H](C[NH+]1CCCC1)N/C=C\C(=O)[O-] 308458966 573866305 /nfs/dbraw/zinc/86/63/05/573866305.db2.gz ZBANEWCUERUXAI-XRVBUDJMSA-N 0 0 198.266 0.659 10 0 ACAERN C#[N+]CC(=O)NCCCCCC(=O)[O-] 216701003 573866319 /nfs/dbraw/zinc/86/63/19/573866319.db2.gz KIAYYLOILLZODH-UHFFFAOYSA-N 0 0 198.222 0.667 10 0 ACAERN CCCCC1=NOCC(=O)N1 101440111 573866321 /nfs/dbraw/zinc/86/63/21/573866321.db2.gz XLVPEUIRNNYEHC-UHFFFAOYSA-N 0 0 156.185 0.637 10 0 ACAERN COC(=O)[C@H](CON)C1CC1 258440930 573866330 /nfs/dbraw/zinc/86/63/30/573866330.db2.gz FBFAFGBNXPBMNP-ZCFIWIBFSA-N 0 0 159.185 0.076 10 0 ACAERN C[N@@H+]1CC[C@H](SCCC(=O)[O-])C1 258975209 573866377 /nfs/dbraw/zinc/86/63/77/573866377.db2.gz DMHYSEGKLGEISY-ZETCQYMHSA-N 0 0 189.280 0.898 10 0 ACAERN CCC[N@H+](CC)C[C@@H](N)C(=O)[O-] 43700029 573866380 /nfs/dbraw/zinc/86/63/80/573866380.db2.gz DLVAVFRGKPRFHS-SSDOTTSWSA-N 0 0 174.244 0.130 10 0 ACAERN CN(Cc1ccoc1)C[C@H]([NH3+])C(=O)[O-] 43700222 573866393 /nfs/dbraw/zinc/86/63/93/573866393.db2.gz PVBWTAIWXLACJC-QMMMGPOBSA-N 0 0 198.222 0.123 10 0 ACAERN OC[C@H](O)CC[C@H](O)C1CCCC1 127419670 573866451 /nfs/dbraw/zinc/86/64/51/573866451.db2.gz ZKZZWYJDNBUUNZ-ZJUUUORDSA-N 0 0 188.267 0.671 10 0 ACAERN CN(Cc1ccco1)C[C@H]([NH3+])C(=O)[O-] 43700064 573866454 /nfs/dbraw/zinc/86/64/54/573866454.db2.gz DPNSZDBDNDEHMI-QMMMGPOBSA-N 0 0 198.222 0.123 10 0 ACAERN O=C([O-])[C@@H](O)[C@H]1[NH2+]Cc2ccccc21 84379319 573866491 /nfs/dbraw/zinc/86/64/91/573866491.db2.gz QGRQNCJMHWFQRQ-IUCAKERBSA-N 0 0 193.202 0.276 10 0 ACAERN C/C=C(/CO)[C@H](C)CCO 79631058 573866496 /nfs/dbraw/zinc/86/64/96/573866496.db2.gz QHQHLZGWLIABDT-KVNNJZLQSA-N 0 0 144.214 0.944 10 0 ACAERN Cn1nnnc1CC[C@@H](O)C(C)(C)C 687948422 573866509 /nfs/dbraw/zinc/86/65/09/573866509.db2.gz MVYVTVALSZWNRQ-SSDOTTSWSA-N 0 0 198.270 0.550 10 0 ACAERN Cc1ccc([C@@](C)(O)C(N)=O)cc1F 87284549 573866512 /nfs/dbraw/zinc/86/65/12/573866512.db2.gz KCPONBYORKMFRQ-SNVBAGLBSA-N 0 0 197.209 0.827 10 0 ACAERN COC(=O)[C@H](O)c1ccc(C)nc1 84379140 573866517 /nfs/dbraw/zinc/86/65/17/573866517.db2.gz QAAICQUNIRWVHP-MRVPVSSYSA-N 0 0 181.191 0.596 10 0 ACAERN Cc1cc(C)c(C[C@](C)([NH3+])C(=O)[O-])[nH]1 238540373 573866518 /nfs/dbraw/zinc/86/65/18/573866518.db2.gz SNEACOGCJQHFMM-JTQLQIEISA-N 0 0 196.250 0.976 10 0 ACAERN Nc1cc(-c2ccncc2)c(=O)[nH]n1 258519099 573866530 /nfs/dbraw/zinc/86/65/30/573866530.db2.gz GDZYKZFBDYQRQN-UHFFFAOYSA-N 0 0 188.190 0.414 10 0 ACAERN Cc1ccsc1NC[C@H](O)CO 258974043 573866547 /nfs/dbraw/zinc/86/65/47/573866547.db2.gz LQJQDAJZJPTSMK-ZETCQYMHSA-N 0 0 187.264 0.822 10 0 ACAERN C[C@@H]1Nc2c(CO)cccc2NC1=O 259216071 573866618 /nfs/dbraw/zinc/86/66/18/573866618.db2.gz LNFZTKBBSQLAMI-LURJTMIESA-N 0 0 192.218 0.931 10 0 ACAERN NOC[C@H](O)c1ccc(O)cc1 258438900 573866659 /nfs/dbraw/zinc/86/66/59/573866659.db2.gz DWKUQGPUWHCBFN-QMMMGPOBSA-N 0 0 169.180 0.316 10 0 ACAERN CCCCCN1CC(=O)N(C)CC1=O 259215457 573866676 /nfs/dbraw/zinc/86/66/76/573866676.db2.gz JZHXANNXALBPMK-UHFFFAOYSA-N 0 0 198.266 0.477 10 0 ACAERN C/C=C/C(=O)NCCOC(F)F 398319748 573866687 /nfs/dbraw/zinc/86/66/87/573866687.db2.gz YAXXVZPCHHTXES-NSCUHMNNSA-N 0 0 179.166 0.918 10 0 ACAERN O=S1(=O)CCCCC[C@H]1CO 257889385 573866692 /nfs/dbraw/zinc/86/66/92/573866692.db2.gz NERIOVRSSUPXHR-ZETCQYMHSA-N 0 0 178.253 0.336 10 0 ACAERN CN(C(=O)CCO)C1CCCC1 258974503 573866705 /nfs/dbraw/zinc/86/67/05/573866705.db2.gz ZEHNQVBLRWONAY-UHFFFAOYSA-N 0 0 171.240 0.770 10 0 ACAERN Nc1cnncc1C[C@@H]1CCCO1 257889784 573866742 /nfs/dbraw/zinc/86/67/42/573866742.db2.gz GMFCFYKCBGTPIZ-QMMMGPOBSA-N 0 0 179.223 0.780 10 0 ACAERN CC(C)[C@H]1CN(C)C(=O)C=N1 238162430 573866809 /nfs/dbraw/zinc/86/68/09/573866809.db2.gz WQHQYHKIQVBUQO-SSDOTTSWSA-N 0 0 154.213 0.554 10 0 ACAERN C[NH2+][C@@H](CN(C)C(C)(C)C)C(=O)[O-] 258974492 573866848 /nfs/dbraw/zinc/86/68/48/573866848.db2.gz BWROUIRSHAEUTJ-ZETCQYMHSA-N 0 0 188.271 0.389 10 0 ACAERN CCCCN1C(=O)CC[C@@H](N)C1=O 84386427 573866853 /nfs/dbraw/zinc/86/68/53/573866853.db2.gz XISAWFDGAHTQBQ-SSDOTTSWSA-N 0 0 184.239 0.263 10 0 ACAERN CC(C)C[C@@H]1OC(=O)C[C@@H]1O 238162384 573866862 /nfs/dbraw/zinc/86/68/62/573866862.db2.gz KGJVNJDVAMJVET-BQBZGAKWSA-N 0 0 158.197 0.709 10 0 ACAERN CCC[C@@H](C)[C@@H](NN)c1nc[nH]n1 233280977 573866873 /nfs/dbraw/zinc/86/68/73/573866873.db2.gz OSAXOYAUXJWLJK-RNFRBKRXSA-N 0 0 183.259 0.745 10 0 ACAERN O=C(NCCCO)[C@@H]1CC[C@@H](F)C1 393566009 573866876 /nfs/dbraw/zinc/86/68/76/573866876.db2.gz RLWCUKAZIIPXBJ-HTQZYQBOSA-N 0 0 189.230 0.623 10 0 ACAERN C[C@H]1Nc2c(CO)cccc2NC1=O 259216083 573866877 /nfs/dbraw/zinc/86/68/77/573866877.db2.gz LNFZTKBBSQLAMI-ZCFIWIBFSA-N 0 0 192.218 0.931 10 0 ACAERN Cc1cnsc1CO 238548340 573866956 /nfs/dbraw/zinc/86/69/56/573866956.db2.gz HMEMDRNVPJHFGG-UHFFFAOYSA-N 0 0 129.184 0.944 10 0 ACAERN COc1ccc(F)c2c1C(=O)C(=O)N2 87287076 573866966 /nfs/dbraw/zinc/86/69/66/573866966.db2.gz WFVHEVMRPGKQPU-UHFFFAOYSA-N 0 0 195.149 0.969 10 0 ACAERN CCC(CC)[N@H+](C)C[C@@H](N)C(=O)[O-] 43700081 573867005 /nfs/dbraw/zinc/86/70/05/573867005.db2.gz BWEUGOBXYJVOQF-MRVPVSSYSA-N 0 0 188.271 0.519 10 0 ACAERN CN1NCC[C@@H]2CCC[C@@H]21 258519186 573867018 /nfs/dbraw/zinc/86/70/18/573867018.db2.gz MCFTVUZYZGJTSN-YUMQZZPRSA-N 0 0 140.230 0.995 10 0 ACAERN Nc1nnc2cccc(F)n12 258440803 573867022 /nfs/dbraw/zinc/86/70/22/573867022.db2.gz DZUZEUJRARHGBG-UHFFFAOYSA-N 0 0 152.132 0.451 10 0 ACAERN CC[NH2+]Cc1cnoc1C(=O)[O-] 257891292 573867037 /nfs/dbraw/zinc/86/70/37/573867037.db2.gz IZQFUDBBGYHBST-UHFFFAOYSA-N 0 0 170.168 0.482 10 0 ACAERN CON[N+](=O)c1c(C)n[n-]c1C 585145724 573867045 /nfs/dbraw/zinc/86/70/45/573867045.db2.gz WGSABELXPCZEHA-UHFFFAOYSA-N 0 0 171.180 0.503 10 0 ACAERN N#CNCCC1CC1 79598971 573867054 /nfs/dbraw/zinc/86/70/54/573867054.db2.gz VWWONZPMYSJNTA-UHFFFAOYSA-N 0 0 110.160 0.857 10 0 ACAERN OC[C@H](O)CC[C@@H](O)C1CCCC1 127419406 573867088 /nfs/dbraw/zinc/86/70/88/573867088.db2.gz ZKZZWYJDNBUUNZ-NXEZZACHSA-N 0 0 188.267 0.671 10 0 ACAERN CC(C)(C)[C@]1(C)CNC(=O)C(=O)N1 258975156 573867117 /nfs/dbraw/zinc/86/71/17/573867117.db2.gz DLNIATWWMGHBHB-VIFPVBQESA-N 0 0 184.239 0.037 10 0 ACAERN Cc1ccc([C@H]2COCCN2)c(=O)[nH]1 238548559 573867142 /nfs/dbraw/zinc/86/71/42/573867142.db2.gz BOMACQMSHIMZNT-SECBINFHSA-N 0 0 194.234 0.757 10 0 ACAERN Oc1c[nH]c(O)c1 101448716 573867174 /nfs/dbraw/zinc/86/71/74/573867174.db2.gz APDAFIKLBAXHBX-UHFFFAOYSA-N 0 0 99.089 0.426 10 0 ACAERN COC(=O)[C@H](O)c1cncc(F)c1 84378997 573867201 /nfs/dbraw/zinc/86/72/01/573867201.db2.gz CXRBNVMBJGZZDG-SSDOTTSWSA-N 0 0 185.154 0.427 10 0 ACAERN O[C@@H]1CCc2nc(C3CCC3)nn2C1 258439287 573867224 /nfs/dbraw/zinc/86/72/24/573867224.db2.gz PBOJAUFWSYCHIJ-MRVPVSSYSA-N 0 0 193.250 0.853 10 0 ACAERN NC(=O)CO[C@H]1C[C@H]2CC[C@@H]1C2 238548897 573867272 /nfs/dbraw/zinc/86/72/72/573867272.db2.gz KYRKGPDBIHTGQQ-RNJXMRFFSA-N 0 0 169.224 0.677 10 0 ACAERN CO[C@@H](C(=O)c1ncn(C)n1)C(C)C 714762611 573867284 /nfs/dbraw/zinc/86/72/84/573867284.db2.gz DKNAGPBEPFGNOJ-MRVPVSSYSA-N 0 0 197.238 0.669 10 0 ACAERN CC(C)Oc1cnc(N)c(N)n1 238162976 573867321 /nfs/dbraw/zinc/86/73/21/573867321.db2.gz SQHHSBKPOPYIDB-UHFFFAOYSA-N 0 0 168.200 0.428 10 0 ACAERN CC(=O)c1oc(=O)c2ccc[nH]c1-2 238172424 573867327 /nfs/dbraw/zinc/86/73/27/573867327.db2.gz LXHYGWLEHPWFAX-QMMMGPOBSA-N 0 0 177.159 0.882 10 0 ACAERN Cc1cc(C)c(C[C@@](C)([NH3+])C(=O)[O-])[nH]1 238540214 573867331 /nfs/dbraw/zinc/86/73/31/573867331.db2.gz SNEACOGCJQHFMM-SNVBAGLBSA-N 0 0 196.250 0.976 10 0 ACAERN O=S1(=O)CCCCC[C@@H]1CO 257889384 573867335 /nfs/dbraw/zinc/86/73/35/573867335.db2.gz NERIOVRSSUPXHR-SSDOTTSWSA-N 0 0 178.253 0.336 10 0 ACAERN NC(=O)[C@@H]1O[C@@H]1C1CCCCC1 238540216 573867352 /nfs/dbraw/zinc/86/73/52/573867352.db2.gz PLKPPIDPDLSSBL-HTQZYQBOSA-N 0 0 169.224 0.819 10 0 ACAERN CC(C)(CO)NC(=O)NC1CCC1 125312544 573867364 /nfs/dbraw/zinc/86/73/64/573867364.db2.gz AMHVRDZFQXTQDG-UHFFFAOYSA-N 0 0 186.255 0.609 10 0 ACAERN OC[C@@H]1CO[C@H](C2CCC2)O1 258439662 573867365 /nfs/dbraw/zinc/86/73/65/573867365.db2.gz GJRUDZBHFSXKBZ-SFYZADRCSA-N 0 0 158.197 0.520 10 0 ACAERN CCC[C@H]1CNNC(=O)O1 258519128 573867368 /nfs/dbraw/zinc/86/73/68/573867368.db2.gz MBOBYEAPPPKRIA-YFKPBYRVSA-N 0 0 144.174 0.400 10 0 ACAERN CN(CCc1ccc[nH]1)C(=O)CO 258974651 573867382 /nfs/dbraw/zinc/86/73/82/573867382.db2.gz ZICYPJUMJQJWIC-UHFFFAOYSA-N 0 0 182.223 0.008 10 0 ACAERN NC(=O)c1ccc2c(c1)N[C@@H](CO)C2 238551816 573876386 /nfs/dbraw/zinc/87/63/86/573876386.db2.gz VLPMKSACROANPK-MRVPVSSYSA-N 0 0 192.218 0.114 10 0 ACAERN CCC[C@@H](C)[C@H](NN)c1ncnn1C 308460614 573876398 /nfs/dbraw/zinc/87/63/98/573876398.db2.gz GCJNIBVUIFUGNE-SFYZADRCSA-N 0 0 197.286 0.756 10 0 ACAERN Cc1ccc(C(=O)[C@H](N)CO)cc1 238551922 573876443 /nfs/dbraw/zinc/87/64/43/573876443.db2.gz CCVMNTMOMMFCSR-SECBINFHSA-N 0 0 179.219 0.497 10 0 ACAERN C[C@H]1CNC(=O)N(C[C@@H](C)CO)C1 215004213 573876445 /nfs/dbraw/zinc/87/64/45/573876445.db2.gz FVRDBXJKEIZPSB-JGVFFNPUSA-N 0 0 186.255 0.276 10 0 ACAERN O=C(Nc1cn[nH]c1)N[C@@H]1CCOC1 87313500 573876449 /nfs/dbraw/zinc/87/64/49/573876449.db2.gz IKGIQTPSUKGOEQ-ZCFIWIBFSA-N 0 0 196.210 0.320 10 0 ACAERN C[C@@H]1CNC(=O)N([C@H](C)CCO)C1 215004045 573875761 /nfs/dbraw/zinc/87/57/61/573875761.db2.gz WWVHRGCIRJTTGG-HTQZYQBOSA-N 0 0 186.255 0.419 10 0 ACAERN NCS(=O)(=O)c1ccccc1 80019019 573875833 /nfs/dbraw/zinc/87/58/33/573875833.db2.gz VQGFDNUKPHZFSP-UHFFFAOYSA-N 0 0 171.221 0.377 10 0 ACAERN O=C(Nc1ncc[nH]1)NC1CCCC1 87313564 573875837 /nfs/dbraw/zinc/87/58/37/573875837.db2.gz KVCLMIFXTDLUFZ-UHFFFAOYSA-N 0 0 194.238 0.896 10 0 ACAERN CCc1c(N)nnn1CCCCOC 131460013 573875868 /nfs/dbraw/zinc/87/58/68/573875868.db2.gz HBHLUBGZIRQYIL-UHFFFAOYSA-N 0 0 198.270 0.849 10 0 ACAERN Cc1nc2n(n1)[C@H](O)CCC2 258518699 573875881 /nfs/dbraw/zinc/87/58/81/573875881.db2.gz RUUCYHOMYAJVFI-SSDOTTSWSA-N 0 0 153.185 0.414 10 0 ACAERN C[C@@H](CO)CN1OC(C)(C)CC1=O 257895844 573875900 /nfs/dbraw/zinc/87/59/00/573875900.db2.gz ODRGGNZNSXAQEZ-SSDOTTSWSA-N 0 0 187.239 0.557 10 0 ACAERN CN1C(=O)CC[C@H](n2cccc2)C1=O 84407310 573875904 /nfs/dbraw/zinc/87/59/04/573875904.db2.gz DAZORFUOXSVBFY-QMMMGPOBSA-N 0 0 192.218 0.808 10 0 ACAERN O=C1O[C@@H]2CCC[C@@H]2N1CCCO 257895828 573875909 /nfs/dbraw/zinc/87/59/09/573875909.db2.gz ODNKRGQBIZTOBQ-JGVFFNPUSA-N 0 0 185.223 0.742 10 0 ACAERN Cc1ccnn1C[C@H](C)O 79986569 573875916 /nfs/dbraw/zinc/87/59/16/573875916.db2.gz WFCXEGRSNWJFJC-ZETCQYMHSA-N 0 0 140.186 0.572 10 0 ACAERN NC(=O)c1ccc2c(c1)OCC(=O)C2 238551396 573875938 /nfs/dbraw/zinc/87/59/38/573875938.db2.gz IYPUDNBJNBCWOD-UHFFFAOYSA-N 0 0 191.186 0.290 10 0 ACAERN Cc1ccnn1C[C@@H](C)O 79986568 573875980 /nfs/dbraw/zinc/87/59/80/573875980.db2.gz WFCXEGRSNWJFJC-SSDOTTSWSA-N 0 0 140.186 0.572 10 0 ACAERN CC[C@@](C)(OC)[C@@H](O)c1ncn(C)n1 714765329 573875995 /nfs/dbraw/zinc/87/59/95/573875995.db2.gz LJZBLNGVVOXYCM-IONNQARKSA-N 0 0 199.254 0.664 10 0 ACAERN OC[C@@H]1CO[C@H]([C@H]2CCCCO2)O1 258441671 573876001 /nfs/dbraw/zinc/87/60/01/573876001.db2.gz GOUZWCOXGYEQEM-HLTSFMKQSA-N 0 0 188.223 0.289 10 0 ACAERN C[C@@H]1C(=O)CC[C@@H]1Cc1nnn(C)n1 235755145 573876006 /nfs/dbraw/zinc/87/60/06/573876006.db2.gz DJKYRTYCXGQNSQ-NKWVEPMBSA-N 0 0 194.238 0.368 10 0 ACAERN COC(=O)[C@@H](C)CC(=O)N(C)OC 308460239 573876007 /nfs/dbraw/zinc/87/60/07/573876007.db2.gz HDBVYPRVESFXFZ-LURJTMIESA-N 0 0 189.211 0.205 10 0 ACAERN NC(=O)c1ccc2c(c1O)OCO2 238552033 573876010 /nfs/dbraw/zinc/87/60/10/573876010.db2.gz PNEAXEPSIDMRNO-UHFFFAOYSA-N 0 0 181.147 0.220 10 0 ACAERN CCOc1cncc([C@H]([NH3+])C(=O)[O-])c1 107363635 573876015 /nfs/dbraw/zinc/87/60/15/573876015.db2.gz PFXKWHIMYLMGEY-QMMMGPOBSA-N 0 0 196.206 0.565 10 0 ACAERN O=C(c1nc[nH]n1)[C@@H]1CCCOC1 225021932 573876070 /nfs/dbraw/zinc/87/60/70/573876070.db2.gz SXHPTEZJTJZPOV-ZCFIWIBFSA-N 0 0 181.195 0.414 10 0 ACAERN OCC[C@H]1CO[C@H](c2ccccn2)O1 258976324 573876073 /nfs/dbraw/zinc/87/60/73/573876073.db2.gz YLNAUBCCBCIUMI-WPRPVWTQSA-N 0 0 195.218 0.878 10 0 ACAERN CC/C=C\C(=O)N[C@H](CC)CO 213812244 573876076 /nfs/dbraw/zinc/87/60/76/573876076.db2.gz JFCHUNWWHVSYHN-RPSMYOMKSA-N 0 0 171.240 0.840 10 0 ACAERN Cn1nccc1-c1c[nH]c(=O)cc1O 238552493 573876113 /nfs/dbraw/zinc/87/61/13/573876113.db2.gz PUPVSNKPTSPWJA-UHFFFAOYSA-N 0 0 191.190 0.481 10 0 ACAERN COCCn1nc(N(C)C)nc1C 308460378 573876115 /nfs/dbraw/zinc/87/61/15/573876115.db2.gz HGEPSHVJAILOLW-UHFFFAOYSA-N 0 0 184.243 0.299 10 0 ACAERN C[C@@]1(c2ccoc2)C[NH2+]C[C@@H]1C(=O)[O-] 87307658 573876121 /nfs/dbraw/zinc/87/61/21/573876121.db2.gz YBZXYKDEVDQCBW-SCZZXKLOSA-N 0 0 195.218 0.841 10 0 ACAERN Cn1ccc2cc[n+]([O-])cc21 238552089 573876125 /nfs/dbraw/zinc/87/61/25/573876125.db2.gz RIEZRIYAKCBVBL-UHFFFAOYSA-N 0 0 148.165 0.812 10 0 ACAERN CCOC1CCN(C=O)CC1 79977935 573876134 /nfs/dbraw/zinc/87/61/34/573876134.db2.gz VEVQSXYQLRAEJF-UHFFFAOYSA-N 0 0 157.213 0.644 10 0 ACAERN O=C1COC[C@@H](c2cncc(F)c2)N1 238551668 573876140 /nfs/dbraw/zinc/87/61/40/573876140.db2.gz WVFFFWIGJYFCBZ-QMMMGPOBSA-N 0 0 196.181 0.408 10 0 ACAERN C[C@@H](CO)c1cnc(CCO)s1 258169924 573876157 /nfs/dbraw/zinc/87/61/57/573876157.db2.gz RJMJSDFWRZNNJW-LURJTMIESA-N 0 0 187.264 0.774 10 0 ACAERN FC(F)(F)[C@@H]1O[C@H]2C[NH2+][C@@H]1C2 238555985 573876158 /nfs/dbraw/zinc/87/61/58/573876158.db2.gz LXNCGDHRXNFXPZ-UOWFLXDJSA-N 0 0 167.130 0.678 10 0 ACAERN O=C1NCCOc2cccc(F)c21 238552122 573876163 /nfs/dbraw/zinc/87/61/63/573876163.db2.gz AVWAUZRNMKHSSH-UHFFFAOYSA-N 0 0 181.166 0.948 10 0 ACAERN Cn1cc(NCCCCC(N)=O)cn1 308460679 573876177 /nfs/dbraw/zinc/87/61/77/573876177.db2.gz GFFHUVVAZKMETM-UHFFFAOYSA-N 0 0 196.254 0.488 10 0 ACAERN O=C1CCNC(=O)N1C1CCCC1 87312614 573876180 /nfs/dbraw/zinc/87/61/80/573876180.db2.gz SJGKHJPSMDJAQS-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN Cn1cnc([C@H](O)c2ccns2)n1 714766955 573876193 /nfs/dbraw/zinc/87/61/93/573876193.db2.gz VTKCGORQYQIAEY-ZCFIWIBFSA-N 0 0 196.235 0.353 10 0 ACAERN Cc1ccc(C(=O)[C@@H](N)CO)cc1 238551773 573876222 /nfs/dbraw/zinc/87/62/22/573876222.db2.gz CCVMNTMOMMFCSR-VIFPVBQESA-N 0 0 179.219 0.497 10 0 ACAERN Cc1n[nH]cc1C(=O)Nc1ncc[nH]1 80042201 573876232 /nfs/dbraw/zinc/87/62/32/573876232.db2.gz FIKKKAIFWNJNLY-UHFFFAOYSA-N 0 0 191.194 0.115 10 0 ACAERN C[C@@H]1CC[C@]1(O)c1ncn(C)n1 714765343 573876236 /nfs/dbraw/zinc/87/62/36/573876236.db2.gz LQJQSDBCBHAKFS-HTRCEHHLSA-N 0 0 167.212 0.433 10 0 ACAERN CCOC(=O)[C@H](O)Cn1ccc(C)n1 308460539 573876242 /nfs/dbraw/zinc/87/62/42/573876242.db2.gz DDMFYSIGVDUJTC-MRVPVSSYSA-N 0 0 198.222 0.116 10 0 ACAERN C[C@@H]1CC(=O)N([C@H]2CCOC2)C(=O)N1 87312673 573876247 /nfs/dbraw/zinc/87/62/47/573876247.db2.gz LJBHTNMDGOQIRR-RQJHMYQMSA-N 0 0 198.222 0.106 10 0 ACAERN Cn1cnc([C@H](O)c2ccsn2)n1 714766788 573876267 /nfs/dbraw/zinc/87/62/67/573876267.db2.gz PMAOQCFEGKSCHT-ZCFIWIBFSA-N 0 0 196.235 0.353 10 0 ACAERN O=c1[nH]cc([C@@H]2CCOC2)c(=O)[nH]1 258518700 573876326 /nfs/dbraw/zinc/87/63/26/573876326.db2.gz LKEZIXGBSGMNMA-RXMQYKEDSA-N 0 0 182.179 0.392 10 0 ACAERN NC(=O)c1cccc2c1CC(=O)CO2 238555836 573876330 /nfs/dbraw/zinc/87/63/30/573876330.db2.gz JIWPUKWSHVHINB-UHFFFAOYSA-N 0 0 191.186 0.290 10 0 ACAERN C[C@H]1CC[C@](O)(Cc2cn(C)nn2)C1 235663567 573876350 /nfs/dbraw/zinc/87/63/50/573876350.db2.gz FFMSZKKDSXUDMJ-WCBMZHEXSA-N 0 0 195.266 0.909 10 0 ACAERN CCC[C@@H](C)[C@@H](NN)c1ncnn1C 308460611 573878054 /nfs/dbraw/zinc/87/80/54/573878054.db2.gz GCJNIBVUIFUGNE-HTQZYQBOSA-N 0 0 197.286 0.756 10 0 ACAERN NC(=O)c1ccc2c(c1)COCC2=O 238551351 573878057 /nfs/dbraw/zinc/87/80/57/573878057.db2.gz UYVNLINZTLHPGH-UHFFFAOYSA-N 0 0 191.186 0.498 10 0 ACAERN CC[C@@](C)(OC)[C@H](O)c1ncn(C)n1 714765331 573878065 /nfs/dbraw/zinc/87/80/65/573878065.db2.gz LJZBLNGVVOXYCM-VXNVDRBHSA-N 0 0 199.254 0.664 10 0 ACAERN OCCc1ccc2c(n1)NCCOC2 145031422 573878086 /nfs/dbraw/zinc/87/80/86/573878086.db2.gz PURDMTILEPNWEG-UHFFFAOYSA-N 0 0 194.234 0.559 10 0 ACAERN CC(C)[C@@H]1[C@@H](O)C[C@@H]([NH3+])c2nccn21 238175811 573878160 /nfs/dbraw/zinc/87/81/60/573878160.db2.gz JSNMDTNQDOUNCO-HRDYMLBCSA-N 0 0 195.266 0.845 10 0 ACAERN CC1(C)CC(=O)C(=O)O1 238176107 573878183 /nfs/dbraw/zinc/87/81/83/573878183.db2.gz MWSKELZDTDBDPQ-UHFFFAOYSA-N 0 0 128.127 0.281 10 0 ACAERN O=C1NC(=O)N2c3ccccc3C[C@@H]12 101794934 573878189 /nfs/dbraw/zinc/87/81/89/573878189.db2.gz HCLVDXFSLLANBO-QMMMGPOBSA-N 0 0 188.186 0.668 10 0 ACAERN CC/C=C/C(=O)N[C@H](CC)CO 213812296 573878205 /nfs/dbraw/zinc/87/82/05/573878205.db2.gz JFCHUNWWHVSYHN-HQZHTGGTSA-N 0 0 171.240 0.840 10 0 ACAERN NC(=O)c1ccc2c(c1)C(=O)CCN2 238551853 573878207 /nfs/dbraw/zinc/87/82/07/573878207.db2.gz WBEUERIPXYUXOD-UHFFFAOYSA-N 0 0 190.202 0.784 10 0 ACAERN CN1CCC(=O)N([C@H]2CCOC2)C1=O 87312794 573878211 /nfs/dbraw/zinc/87/82/11/573878211.db2.gz ZLJYQMXEFJQNBT-ZETCQYMHSA-N 0 0 198.222 0.059 10 0 ACAERN CC(C)OCCn1nncc1[C@H](C)O 308460086 573878240 /nfs/dbraw/zinc/87/82/40/573878240.db2.gz FJFCYRMEHSHVCR-QMMMGPOBSA-N 0 0 199.254 0.756 10 0 ACAERN C[C@H]1CC(=O)N([C@H]2CCOC2)C(=O)N1 87312678 573878242 /nfs/dbraw/zinc/87/82/42/573878242.db2.gz LJBHTNMDGOQIRR-BQBZGAKWSA-N 0 0 198.222 0.106 10 0 ACAERN C[C@]1(c2ccoc2)C[NH2+]C[C@H]1C(=O)[O-] 87307659 573878290 /nfs/dbraw/zinc/87/82/90/573878290.db2.gz YBZXYKDEVDQCBW-WCBMZHEXSA-N 0 0 195.218 0.841 10 0 ACAERN O=C([O-])c1ccccc1NC1C[NH2+]C1 84416788 573878292 /nfs/dbraw/zinc/87/82/92/573878292.db2.gz LSBLLSFYQAVGNR-UHFFFAOYSA-N 0 0 192.218 0.769 10 0 ACAERN CC1(C)CC(=O)C(=O)NC1(C)C 238176053 573878322 /nfs/dbraw/zinc/87/83/22/573878322.db2.gz GXBBNASQKLGIPW-UHFFFAOYSA-N 0 0 169.224 0.880 10 0 ACAERN COC(=O)/C=C/NCCOC1CC1 715041925 573878368 /nfs/dbraw/zinc/87/83/68/573878368.db2.gz XDBRZYKMNYEAQD-SNAWJCMRSA-N 0 0 185.223 0.442 10 0 ACAERN CC(C)(C)[C@@]1(O)CC(=O)C(=O)O1 101726137 573878381 /nfs/dbraw/zinc/87/83/81/573878381.db2.gz LUUCVUYIHUNBJR-MRVPVSSYSA-N 0 0 172.180 0.237 10 0 ACAERN O=[S@]1CCN[C@@H](c2ccoc2)C1 87307696 573878444 /nfs/dbraw/zinc/87/84/44/573878444.db2.gz XURBNIYBFVOQMN-PRHODGIISA-N 0 0 185.248 0.673 10 0 ACAERN C[N@H+](C/C=C\C(=O)[O-])CC1CC(O)C1 217368435 573878446 /nfs/dbraw/zinc/87/84/46/573878446.db2.gz FYTSEYLXNMJGCY-IHWYPQMZSA-N 0 0 199.250 0.330 10 0 ACAERN CNC(=O)N(O)c1ccccc1CO 197735378 573878464 /nfs/dbraw/zinc/87/84/64/573878464.db2.gz NXZMWAIUCCPNKG-UHFFFAOYSA-N 0 0 196.206 0.714 10 0 ACAERN CC(=O)[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]2C1 238176389 573878484 /nfs/dbraw/zinc/87/84/84/573878484.db2.gz ZPLMUJHAUCWFBZ-XAVMHZPKSA-N 0 0 170.208 0.504 10 0 ACAERN C/C=C/[C@H](C)C(N)=O 80126047 573878497 /nfs/dbraw/zinc/87/84/97/573878497.db2.gz CKDDMXSSWVFPGO-BHYDHMSTSA-N 0 0 113.160 0.684 10 0 ACAERN O=[S@]1CCN[C@H](c2ccoc2)C1 87307695 573878528 /nfs/dbraw/zinc/87/85/28/573878528.db2.gz XURBNIYBFVOQMN-QPUJVOFHSA-N 0 0 185.248 0.673 10 0 ACAERN CO[C@@H](C)CNc1nccc(N)n1 224723285 573878570 /nfs/dbraw/zinc/87/85/70/573878570.db2.gz LJEZSMSBHZIWSO-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN CC(C)c1n[nH]c(=O)n1C 238176633 573878583 /nfs/dbraw/zinc/87/85/83/573878583.db2.gz ZPIMQNFGIIAAOZ-UHFFFAOYSA-N 0 0 141.174 0.232 10 0 ACAERN OC[C@H]1COC[C@H]1CCF 259218165 573878623 /nfs/dbraw/zinc/87/86/23/573878623.db2.gz JTWGRLRXFWOWGE-RQJHMYQMSA-N 0 0 148.177 0.601 10 0 ACAERN O=c1[nH]c2cccc(CCCO)c2[nH]1 258171183 573878628 /nfs/dbraw/zinc/87/86/28/573878628.db2.gz VWWSXSWVFJEYFJ-UHFFFAOYSA-N 0 0 192.218 0.781 10 0 ACAERN Cn1c(C=O)cc2cnoc21 76577952 573878675 /nfs/dbraw/zinc/87/86/75/573878675.db2.gz DWOCEAONIHAKNB-UHFFFAOYSA-N 0 0 150.137 0.979 10 0 ACAERN CC(C)[C@@H]1NC(=O)O[C@@H]1C(C)(C)O 238165770 573878684 /nfs/dbraw/zinc/87/86/84/573878684.db2.gz BODOBRPXFNDJOE-BQBZGAKWSA-N 0 0 187.239 0.890 10 0 ACAERN CC1(C)C(=O)CC(C)(C)[C@H](O)C1=O 238176272 573878690 /nfs/dbraw/zinc/87/86/90/573878690.db2.gz BKVCXCWYRTVTTP-SSDOTTSWSA-N 0 0 184.235 0.942 10 0 ACAERN O=C([O-])c1ccc(NC2C[NH2+]C2)cc1 84416774 573878717 /nfs/dbraw/zinc/87/87/17/573878717.db2.gz DHOFULKFSZZWSN-UHFFFAOYSA-N 0 0 192.218 0.769 10 0 ACAERN CC(C)[C@H]1COCO[C@H]1O 238165491 573878737 /nfs/dbraw/zinc/87/87/37/573878737.db2.gz YCFWBXVGUQGJDK-RNFRBKRXSA-N 0 0 146.186 0.581 10 0 ACAERN O=C1CNCN1C1CCCC1 84426846 573883979 /nfs/dbraw/zinc/88/39/79/573883979.db2.gz UOYMGDUZOBPWST-UHFFFAOYSA-N 0 0 154.213 0.318 10 0 ACAERN CC[C@H](C)N1CNCC1=O 84426348 573884699 /nfs/dbraw/zinc/88/46/99/573884699.db2.gz CFVODJZNMAVFKO-LURJTMIESA-N 0 0 142.202 0.174 10 0 ACAERN COC(=O)[C@@H](CON)CC(C)C 257893492 573884005 /nfs/dbraw/zinc/88/40/05/573884005.db2.gz NSTQCOFSAHQEAR-SSDOTTSWSA-N 0 0 175.228 0.712 10 0 ACAERN C/C=C/CNC(N)=S 80231741 573884014 /nfs/dbraw/zinc/88/40/14/573884014.db2.gz AKIXOSQSLYXZMZ-NSCUHMNNSA-N 0 0 130.216 0.396 10 0 ACAERN CN(C(=O)C1(CO)CC1)c1cc[nH]c1 258985448 573884015 /nfs/dbraw/zinc/88/40/15/573884015.db2.gz PYBANVGVHDUXGT-UHFFFAOYSA-N 0 0 194.234 0.750 10 0 ACAERN Nc1nc(CC2CC2)c2[nH]cnc2n1 80273683 573884058 /nfs/dbraw/zinc/88/40/58/573884058.db2.gz LCYCHAIYAXGJJY-UHFFFAOYSA-N 0 0 189.222 0.888 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC1(CO)CCC1 689894054 573884063 /nfs/dbraw/zinc/88/40/63/573884063.db2.gz RFYOBLICEOLVID-HTQZYQBOSA-N 0 0 199.250 0.053 10 0 ACAERN Cc1c[nH]c([C@H]([NH3+])C(=O)[O-])c1 238555170 573884067 /nfs/dbraw/zinc/88/40/67/573884067.db2.gz NNWNZXZEIPKLQU-LURJTMIESA-N 0 0 154.169 0.408 10 0 ACAERN Cc1ccoc1C(=O)NC1CC(O)C1 84422787 573884071 /nfs/dbraw/zinc/88/40/71/573884071.db2.gz UURUIDKNTXMHCC-UHFFFAOYSA-N 0 0 195.218 0.841 10 0 ACAERN O=C(NC1CC(O)C1)c1ccccc1 84422645 573884077 /nfs/dbraw/zinc/88/40/77/573884077.db2.gz KQWPFUJFOANNRZ-UHFFFAOYSA-N 0 0 191.230 0.940 10 0 ACAERN CCn1ncc(N)c1C(=O)SC 258173443 573884113 /nfs/dbraw/zinc/88/41/13/573884113.db2.gz RRVAXOFWWKMEMP-UHFFFAOYSA-N 0 0 185.252 0.988 10 0 ACAERN C[C@H](O)[C@@H](C)C/C=C/CO 222780132 573884121 /nfs/dbraw/zinc/88/41/21/573884121.db2.gz OMNXGJIKWHVHLV-HENSLRDNSA-N 0 0 144.214 0.942 10 0 ACAERN N#CNc1ccc(-n2cnnn2)cc1 238554769 573884139 /nfs/dbraw/zinc/88/41/39/573884139.db2.gz VFVFLHBKRVEDPZ-UHFFFAOYSA-N 0 0 186.178 0.555 10 0 ACAERN CCNc1nccc(N)n1 84426112 573884146 /nfs/dbraw/zinc/88/41/46/573884146.db2.gz HTTMLZJKZOQILI-UHFFFAOYSA-N 0 0 138.174 0.491 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1=CCC(=O)O1 238560489 573884168 /nfs/dbraw/zinc/88/41/68/573884168.db2.gz ZYYXFZDGZDAPMG-RXMQYKEDSA-N 0 0 157.125 0.070 10 0 ACAERN Cc1c[nH]c(C[NH3+])c1CC(=O)[O-] 238554707 573884190 /nfs/dbraw/zinc/88/41/90/573884190.db2.gz ASPYOCPPHDLPES-UHFFFAOYSA-N 0 0 168.196 0.409 10 0 ACAERN O=C=C1CCC1 80274194 573884228 /nfs/dbraw/zinc/88/42/28/573884228.db2.gz KKECPQIBFZWDLC-UHFFFAOYSA-N 0 0 82.102 0.928 10 0 ACAERN Cc1oncc1C(=O)NC1CC(O)C1 84423315 573884237 /nfs/dbraw/zinc/88/42/37/573884237.db2.gz IZNMHMZOKNEWNW-UHFFFAOYSA-N 0 0 196.206 0.236 10 0 ACAERN C/C=C/C(=O)NCCC(=O)NC1CC1 87333865 573884241 /nfs/dbraw/zinc/88/42/41/573884241.db2.gz VBNQVLMBNBEXJG-NSCUHMNNSA-N 0 0 196.250 0.347 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@@H]1CNC(=O)C1 238560464 573884270 /nfs/dbraw/zinc/88/42/70/573884270.db2.gz HYQWRTJLNIPWHC-ZETCQYMHSA-N 0 0 192.218 0.699 10 0 ACAERN Nc1ccc(NC2CC(O)C2)nc1 84421933 573884331 /nfs/dbraw/zinc/88/43/31/573884331.db2.gz UDCVMRSCYDWANY-UHFFFAOYSA-N 0 0 179.223 0.599 10 0 ACAERN [NH3+]C1(c2cc(C(=O)[O-])ccn2)CC1 257893701 573884371 /nfs/dbraw/zinc/88/43/71/573884371.db2.gz NWMJWCAYTAZEEI-UHFFFAOYSA-N 0 0 178.191 0.728 10 0 ACAERN CN1Cc2occc2[C@H](O)C1 76589513 573884392 /nfs/dbraw/zinc/88/43/92/573884392.db2.gz NUWLTDVTUKIOEG-SSDOTTSWSA-N 0 0 153.181 0.758 10 0 ACAERN C[NH2+]CCC1=N[C@@H](C(=O)[O-])CS1 257892746 573884427 /nfs/dbraw/zinc/88/44/27/573884427.db2.gz XIPGMTKVJLRIIZ-RXMQYKEDSA-N 0 0 188.252 0.194 10 0 ACAERN CCc1cc([C@@H](N)NN)ccc1OC 259218709 573884428 /nfs/dbraw/zinc/88/44/28/573884428.db2.gz FBMLBEJASKUKEO-JTQLQIEISA-N 0 0 195.266 0.678 10 0 ACAERN COCc1noc(C2CC(O)C2)n1 84421288 573884429 /nfs/dbraw/zinc/88/44/29/573884429.db2.gz KJUBYFUWGRSFGQ-UHFFFAOYSA-N 0 0 184.195 0.454 10 0 ACAERN CC(C)CN1CNCC1=O 84426346 573884451 /nfs/dbraw/zinc/88/44/51/573884451.db2.gz PIYBIGRQTZXZAB-UHFFFAOYSA-N 0 0 142.202 0.032 10 0 ACAERN CC(C)[C@H](C)C(=O)NC1CC(O)C1 84422725 573884457 /nfs/dbraw/zinc/88/44/57/573884457.db2.gz VETQMFGBFNWPHJ-UEJVZZJDSA-N 0 0 185.267 0.918 10 0 ACAERN NC(=O)c1oc2ccc(N)cc2c1N 238560853 573884465 /nfs/dbraw/zinc/88/44/65/573884465.db2.gz VUZBGFHSHCOYEV-UHFFFAOYSA-N 0 0 191.190 0.696 10 0 ACAERN CCNc1nccc(NC)n1 84426694 573884516 /nfs/dbraw/zinc/88/45/16/573884516.db2.gz JLZODVWQEJQJEQ-UHFFFAOYSA-N 0 0 152.201 0.950 10 0 ACAERN ON[C@@H]1CCCOC1 80223806 573884523 /nfs/dbraw/zinc/88/45/23/573884523.db2.gz BLMORGABMRVHQR-RXMQYKEDSA-N 0 0 117.148 0.144 10 0 ACAERN O=C1NC[C@H]2CCC[C@H]2N1CCO 257893690 573884535 /nfs/dbraw/zinc/88/45/35/573884535.db2.gz NWKQSRKCPXCNIH-HTQZYQBOSA-N 0 0 184.239 0.173 10 0 ACAERN CC1(C)OCC[C@@H]2C(=O)N[C@@H]2CCO1 238179735 573884562 /nfs/dbraw/zinc/88/45/62/573884562.db2.gz BTCGHGKRBCPVEU-JGVFFNPUSA-N 0 0 199.250 0.664 10 0 ACAERN CCc1noc(C2CC(O)C2)n1 84421252 573884566 /nfs/dbraw/zinc/88/45/66/573884566.db2.gz ZJNFNSJEPMUNEX-UHFFFAOYSA-N 0 0 168.196 0.870 10 0 ACAERN N#CN=C1NC=C2CCC=NN=C21 238554849 573884573 /nfs/dbraw/zinc/88/45/73/573884573.db2.gz TYTSOVSSWNFNIM-UHFFFAOYSA-N 0 0 173.179 0.574 10 0 ACAERN Cn1nnnc1[C@H]1CCC[C@@H](O)C1 687948845 573884581 /nfs/dbraw/zinc/88/45/81/573884581.db2.gz QCOCQZMXAPIGEF-NKWVEPMBSA-N 0 0 182.227 0.229 10 0 ACAERN O=C([O-])[C@@]12CCC[NH2+]C[C@H]1C2 76590564 573884586 /nfs/dbraw/zinc/88/45/86/573884586.db2.gz ZYNAREYZEQFNLC-HTRCEHHLSA-N 0 0 155.197 0.461 10 0 ACAERN CC12CCC(=O)NC1(C)NC(=O)CC2 238180264 573884591 /nfs/dbraw/zinc/88/45/91/573884591.db2.gz BMHCQZJSYSEHFI-UHFFFAOYSA-N 0 0 196.250 0.529 10 0 ACAERN O=C1NC[C@H]2CCC[C@@H]2N1CCO 257893695 573884609 /nfs/dbraw/zinc/88/46/09/573884609.db2.gz NWKQSRKCPXCNIH-SFYZADRCSA-N 0 0 184.239 0.173 10 0 ACAERN CC(C)OC(=O)[C@]1(C)C=CCN1 238180135 573884644 /nfs/dbraw/zinc/88/46/44/573884644.db2.gz SDUNOOPHAYDVJV-VIFPVBQESA-N 0 0 169.224 0.856 10 0 ACAERN C[C@]1(CO)CN(C2CCC2)C(=O)CO1 258173345 573885947 /nfs/dbraw/zinc/88/59/47/573885947.db2.gz ZCPNBTFKRWOHDL-SNVBAGLBSA-N 0 0 199.250 0.149 10 0 ACAERN COC(=O)c1c[nH]c2c1CCC2=O 144907141 573885956 /nfs/dbraw/zinc/88/59/56/573885956.db2.gz RWINMNVRPCHYNQ-UHFFFAOYSA-N 0 0 179.175 0.930 10 0 ACAERN O[C@@H](c1cnccn1)c1ncc[nH]1 87340323 573885970 /nfs/dbraw/zinc/88/59/70/573885970.db2.gz CTDIOMUSTIQIPF-ZETCQYMHSA-N 0 0 176.179 0.281 10 0 ACAERN Cn1nnc2cc(NC(N)=O)ccc21 238554578 573885981 /nfs/dbraw/zinc/88/59/81/573885981.db2.gz DXUSDNQNWXYZLV-UHFFFAOYSA-N 0 0 191.194 0.459 10 0 ACAERN O[C@H](c1cnccn1)c1ncc[nH]1 87340321 573885995 /nfs/dbraw/zinc/88/59/95/573885995.db2.gz CTDIOMUSTIQIPF-SSDOTTSWSA-N 0 0 176.179 0.281 10 0 ACAERN COC(=N)c1ncc[nH]1 87342411 573886001 /nfs/dbraw/zinc/88/60/01/573886001.db2.gz NIUILSYNHLVUCB-UHFFFAOYSA-N 0 0 125.131 0.381 10 0 ACAERN CN1Cc2occc2[C@@H](O)C1 76589516 573886006 /nfs/dbraw/zinc/88/60/06/573886006.db2.gz NUWLTDVTUKIOEG-ZETCQYMHSA-N 0 0 153.181 0.758 10 0 ACAERN Nc1ccc(NC2CC(O)C2)cn1 84422170 573886020 /nfs/dbraw/zinc/88/60/20/573886020.db2.gz BBAVAVQSIXGMBT-UHFFFAOYSA-N 0 0 179.223 0.599 10 0 ACAERN [NH3+]Cc1nccn1-c1cnccn1 87343351 573886029 /nfs/dbraw/zinc/88/60/29/573886029.db2.gz YXRJAPCXPPIWCI-UHFFFAOYSA-N 0 0 175.195 0.121 10 0 ACAERN N/C=C(/N)c1ccccn1 238549595 573886041 /nfs/dbraw/zinc/88/60/41/573886041.db2.gz FNNTYOBXYJXTDV-AATRIKPKSA-N 0 0 135.170 0.297 10 0 ACAERN NC(=O)COc1nocc1Cl 238549592 573886042 /nfs/dbraw/zinc/88/60/42/573886042.db2.gz UTTOAEUWSWHHOJ-UHFFFAOYSA-N 0 0 176.559 0.192 10 0 ACAERN O=C1NC[C@@H]2CCC[C@H]2N1CCO 257893693 573886054 /nfs/dbraw/zinc/88/60/54/573886054.db2.gz NWKQSRKCPXCNIH-JGVFFNPUSA-N 0 0 184.239 0.173 10 0 ACAERN O=C(c1ncc[nH]1)[C@H]1CCOC1 87339325 573886057 /nfs/dbraw/zinc/88/60/57/573886057.db2.gz AOMHDBJBNURXNS-LURJTMIESA-N 0 0 166.180 0.629 10 0 ACAERN NNCNCc1ccc2[nH]cnc2c1 258984573 573886062 /nfs/dbraw/zinc/88/60/62/573886062.db2.gz CRXYFULRUHSRSO-UHFFFAOYSA-N 0 0 191.238 0.073 10 0 ACAERN O=Cc1noc(C[C@@H]2CCCCO2)n1 257893042 573886097 /nfs/dbraw/zinc/88/60/97/573886097.db2.gz CQPNUQDESVPOSL-ZETCQYMHSA-N 0 0 196.206 0.994 10 0 ACAERN Cc1cc([C@H](N)NN)ccc1F 259218969 573886105 /nfs/dbraw/zinc/88/61/05/573886105.db2.gz FDDUOGPUOZVAAC-MRVPVSSYSA-N 0 0 169.203 0.555 10 0 ACAERN CN[C@H](c1cncnc1)c1ncc[nH]1 87341267 573886121 /nfs/dbraw/zinc/88/61/21/573886121.db2.gz SOJPBVPXJYTCEV-MRVPVSSYSA-N 0 0 189.222 0.509 10 0 ACAERN C[C@@H]1C=C[C@@](C)(O)C[C@@H]1O 101849058 573886128 /nfs/dbraw/zinc/88/61/28/573886128.db2.gz FZLWHGNYZWZYFH-GJMOJQLCSA-N 0 0 142.198 0.694 10 0 ACAERN [NH3+]Cc1nccn1C1CCOCC1 87343261 573886134 /nfs/dbraw/zinc/88/61/34/573886134.db2.gz HVUVUZQFCKYULN-UHFFFAOYSA-N 0 0 181.239 0.693 10 0 ACAERN Cn1nnc2nc[nH]c(=S)c21 238554823 573886140 /nfs/dbraw/zinc/88/61/40/573886140.db2.gz OUKVZFYOLINGOE-UHFFFAOYSA-N 0 0 167.197 0.421 10 0 ACAERN Cn1nnc2cc(C=O)cnc21 238554485 573886163 /nfs/dbraw/zinc/88/61/63/573886163.db2.gz AKLXQJHQKZIVTL-UHFFFAOYSA-N 0 0 162.152 0.176 10 0 ACAERN Cc1cc(N)nc(-c2ncc[nH]2)n1 87342773 573886167 /nfs/dbraw/zinc/88/61/67/573886167.db2.gz MYDMAWXBUVQYLI-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cn1nccc1[C@@H](O)c1ncc[nH]1 87340229 573886179 /nfs/dbraw/zinc/88/61/79/573886179.db2.gz IRLUTMUWSUXORT-SSDOTTSWSA-N 0 0 178.195 0.225 10 0 ACAERN Cc1cccc2c1[C@H](O)NC2=O 238549532 573886182 /nfs/dbraw/zinc/88/61/82/573886182.db2.gz FERHUPVKTQJYEJ-VIFPVBQESA-N 0 0 163.176 0.729 10 0 ACAERN CCC/C=C\[C@@H](NC=O)C(=O)OC 144827384 573886187 /nfs/dbraw/zinc/88/61/87/573886187.db2.gz CBWIMZMFOGELPE-RPSMYOMKSA-N 0 0 185.223 0.630 10 0 ACAERN CCc1cc([C@H](N)NN)ccc1OC 259218714 573886189 /nfs/dbraw/zinc/88/61/89/573886189.db2.gz FBMLBEJASKUKEO-SNVBAGLBSA-N 0 0 195.266 0.678 10 0 ACAERN Cc1nc(C(C)C)n2c(=O)nc[nH]c12 238179096 573886236 /nfs/dbraw/zinc/88/62/36/573886236.db2.gz CFZPQEGYUGVGOY-UHFFFAOYSA-N 0 0 192.222 0.849 10 0 ACAERN Cc1cc(-n2ccnc2C[NH3+])ncn1 87343425 573886239 /nfs/dbraw/zinc/88/62/39/573886239.db2.gz IWEZEGMCFNQPGM-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN Cc1cc([C@@H](N)NN)ccc1F 259218973 573886248 /nfs/dbraw/zinc/88/62/48/573886248.db2.gz FDDUOGPUOZVAAC-QMMMGPOBSA-N 0 0 169.203 0.555 10 0 ACAERN Cc1ccsc1NCNN 258984695 573886253 /nfs/dbraw/zinc/88/62/53/573886253.db2.gz CVLHSVHAVWWWBI-UHFFFAOYSA-N 0 0 157.242 0.889 10 0 ACAERN CCc1n[nH]c(C2CC(O)C2)n1 84421320 573886257 /nfs/dbraw/zinc/88/62/57/573886257.db2.gz CDNYAARXMHIVAU-UHFFFAOYSA-N 0 0 167.212 0.605 10 0 ACAERN CCn1ccnc1[C@H](O)c1ncc[nH]1 87339724 573886285 /nfs/dbraw/zinc/88/62/85/573886285.db2.gz MFASODUOOPAHBG-SSDOTTSWSA-N 0 0 192.222 0.708 10 0 ACAERN O=C(NC1CC(O)C1)[C@H]1CCCCO1 84422431 573886329 /nfs/dbraw/zinc/88/63/29/573886329.db2.gz FTDJUIHQLHNMKI-AMDVSUOASA-N 0 0 199.250 0.195 10 0 ACAERN Cc1nnc(-n2ccnc2C[NH3+])s1 87343371 573886358 /nfs/dbraw/zinc/88/63/58/573886358.db2.gz DKYDNQLCGMMSHS-UHFFFAOYSA-N 0 0 195.251 0.491 10 0 ACAERN O=C(NC1CC(O)C1)[C@@H]1CCCCO1 84422429 573886363 /nfs/dbraw/zinc/88/63/63/573886363.db2.gz FTDJUIHQLHNMKI-HACHORDNSA-N 0 0 199.250 0.195 10 0 ACAERN COC(=O)C[C@H](ON)C(F)(F)F 257893466 573886374 /nfs/dbraw/zinc/88/63/74/573886374.db2.gz NRYWDVJGPGXBNX-VKHMYHEASA-N 0 0 187.117 0.371 10 0 ACAERN CCn1cc([C@@H](N)c2ncc[nH]2)cn1 87341013 573886381 /nfs/dbraw/zinc/88/63/81/573886381.db2.gz WDFYCDIAOGFYSV-MRVPVSSYSA-N 0 0 191.238 0.674 10 0 ACAERN CC(C)(C)C(=O)NC1CC(O)C1 84422487 573886385 /nfs/dbraw/zinc/88/63/85/573886385.db2.gz JEIARADXBHWCOI-UHFFFAOYSA-N 0 0 171.240 0.672 10 0 ACAERN CC(=O)O[C@H]1C(=O)CC[C@@H]1C 80219456 573886411 /nfs/dbraw/zinc/88/64/11/573886411.db2.gz HOKQUDAEGNKOGB-YLWLKBPMSA-N 0 0 156.181 0.917 10 0 ACAERN C[C@H]([NH3+])c1nc(-c2ncc[nH]2)n[nH]1 87344279 573886413 /nfs/dbraw/zinc/88/64/13/573886413.db2.gz LHFDNFSWXAIJJE-BYPYZUCNSA-N 0 0 178.199 0.215 10 0 ACAERN NC(=O)c1oc2cc(O)ccc2c1N 238560803 573886429 /nfs/dbraw/zinc/88/64/29/573886429.db2.gz RYXWJTULOYUHSP-UHFFFAOYSA-N 0 0 192.174 0.820 10 0 ACAERN Nc1nn[nH]c1COc1cccnc1 257893037 573886462 /nfs/dbraw/zinc/88/64/62/573886462.db2.gz JFUUXWPEWHOYFD-UHFFFAOYSA-N 0 0 191.194 0.361 10 0 ACAERN C[C@H]1NC(=O)OC1(C)C 80210474 573886485 /nfs/dbraw/zinc/88/64/85/573886485.db2.gz RAOONYALMQYODQ-SCSAIBSYSA-N 0 0 129.159 0.893 10 0 ACAERN CC(=O)N(CC(N)=S)C(C)C 80219124 573886501 /nfs/dbraw/zinc/88/65/01/573886501.db2.gz AUWSDIVPQDOIIS-UHFFFAOYSA-N 0 0 174.269 0.529 10 0 ACAERN CCn1nccc1[C@H](N)c1ncc[nH]1 87340502 573886502 /nfs/dbraw/zinc/88/65/02/573886502.db2.gz DROFCBOHJMLQFS-QMMMGPOBSA-N 0 0 191.238 0.674 10 0 ACAERN C[NH2+]CCC1=N[C@H](C(=O)[O-])CS1 257892750 573886503 /nfs/dbraw/zinc/88/65/03/573886503.db2.gz XIPGMTKVJLRIIZ-YFKPBYRVSA-N 0 0 188.252 0.194 10 0 ACAERN CNc1nc(-c2ncc[nH]2)ns1 87344595 573886527 /nfs/dbraw/zinc/88/65/27/573886527.db2.gz IHCLZQZJZNIGSJ-UHFFFAOYSA-N 0 0 181.224 0.970 10 0 ACAERN O[C@H](c1cncnc1)c1ncc[nH]1 87339676 573886566 /nfs/dbraw/zinc/88/65/66/573886566.db2.gz YTQAASRJGCGVJP-SSDOTTSWSA-N 0 0 176.179 0.281 10 0 ACAERN COC(=O)C[C@@H](ON)C(F)(F)F 257893465 573886579 /nfs/dbraw/zinc/88/65/79/573886579.db2.gz NRYWDVJGPGXBNX-GSVOUGTGSA-N 0 0 187.117 0.371 10 0 ACAERN Cn1ccnc1C[C@@H](O)c1ncc[nH]1 87339833 573886600 /nfs/dbraw/zinc/88/66/00/573886600.db2.gz XKGDBQIFFKPDPX-SSDOTTSWSA-N 0 0 192.222 0.419 10 0 ACAERN NC(=O)C[C@@H]1Cc2ccccc2[C@@H]1O 238554299 573886620 /nfs/dbraw/zinc/88/66/20/573886620.db2.gz GTDCDMYHMONLCE-GZMMTYOYSA-N 0 0 191.230 0.768 10 0 ACAERN O[C@@H](c1ncc[nH]1)[C@@H]1CCOC1 87339711 573886625 /nfs/dbraw/zinc/88/66/25/573886625.db2.gz VISPOTDKAWPFML-RNFRBKRXSA-N 0 0 168.196 0.480 10 0 ACAERN Cc1c(N)nc(-c2ncc[nH]2)[nH]c1=O 87339058 573885929 /nfs/dbraw/zinc/88/59/29/573885929.db2.gz DWOFGPJDUIAITI-UHFFFAOYSA-N 0 0 191.194 0.051 10 0 ACAERN CCOCCO[C@H]1COCC[C@@H]1O 44217003 573890127 /nfs/dbraw/zinc/89/01/27/573890127.db2.gz LGKDWCHHAGCXKF-IUCAKERBSA-N 0 0 190.239 0.189 10 0 ACAERN CC1(C)OC(=O)CCC[C@H]1O 144974235 573890135 /nfs/dbraw/zinc/89/01/35/573890135.db2.gz AUIVERNKTXQKGJ-ZCFIWIBFSA-N 0 0 158.197 0.853 10 0 ACAERN CCOCC(=O)c1ncc[nH]1 87339341 573890170 /nfs/dbraw/zinc/89/01/70/573890170.db2.gz YNAOQYJUDPDTIW-UHFFFAOYSA-N 0 0 154.169 0.629 10 0 ACAERN OC1CCN(c2ccon2)CC1 76596491 573890182 /nfs/dbraw/zinc/89/01/82/573890182.db2.gz XNEIGFNLJGRFEC-UHFFFAOYSA-N 0 0 168.196 0.636 10 0 ACAERN C[C@H](O)C[C@H]1CSCC1=O 76593768 573890185 /nfs/dbraw/zinc/89/01/85/573890185.db2.gz AQDKKAUHIYBHRU-WDSKDSINSA-N 0 0 160.238 0.689 10 0 ACAERN CC(C)CCN1CN[C@H](C)C1=O 84443009 573890201 /nfs/dbraw/zinc/89/02/01/573890201.db2.gz OJMIHGMKKRUVAO-MRVPVSSYSA-N 0 0 170.256 0.810 10 0 ACAERN Nc1cnc(-c2ncc[nH]2)nc1 87339066 573890215 /nfs/dbraw/zinc/89/02/15/573890215.db2.gz JFTUZUVQPSODOZ-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN COC(=O)[C@H](F)[C@H]1CCCOC1 257894788 573890234 /nfs/dbraw/zinc/89/02/34/573890234.db2.gz OALTWHGHOPFBIP-NKWVEPMBSA-N 0 0 176.187 0.924 10 0 ACAERN CC(C)(C)NC(=O)NC1CC(O)C1 84443036 573890237 /nfs/dbraw/zinc/89/02/37/573890237.db2.gz UFUSDFVWPGUQLH-UHFFFAOYSA-N 0 0 186.255 0.607 10 0 ACAERN NC(=S)c1nccn1CC(F)F 87343627 573890238 /nfs/dbraw/zinc/89/02/38/573890238.db2.gz ZDEJCZHBRUFBNP-UHFFFAOYSA-N 0 0 191.206 0.782 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NC1CC(O)C1 84442298 573890259 /nfs/dbraw/zinc/89/02/59/573890259.db2.gz AZFVVWJBAPSZKC-FACXLHOTSA-N 0 0 169.224 0.282 10 0 ACAERN Cc1nnc(NC2CC(O)C2)s1 84443629 573890265 /nfs/dbraw/zinc/89/02/65/573890265.db2.gz KHDZNSNWNXOPRI-UHFFFAOYSA-N 0 0 185.252 0.782 10 0 ACAERN C[C@H](O)CCOC1CCOCC1 44237435 573890306 /nfs/dbraw/zinc/89/03/06/573890306.db2.gz JYYIWRGBGIUXCF-QMMMGPOBSA-N 0 0 174.240 0.953 10 0 ACAERN CCOCCO[C@@H](C)[C@H](C)O 44217031 573890315 /nfs/dbraw/zinc/89/03/15/573890315.db2.gz LKGIDHKKWANSBZ-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN Cn1cc([C@H](O)c2ncc[nH]2)cn1 87340280 573890319 /nfs/dbraw/zinc/89/03/19/573890319.db2.gz KDKUZHXYNBUGAW-ZETCQYMHSA-N 0 0 178.195 0.225 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H]([NH3+])c1cc[nH]c1 259221752 573890328 /nfs/dbraw/zinc/89/03/28/573890328.db2.gz GWMSYSXOLYLXPU-IYSWYEEDSA-N 0 0 168.196 0.735 10 0 ACAERN Cc1ccc(-n2ccnc2C[NH3+])nn1 87343377 573890332 /nfs/dbraw/zinc/89/03/32/573890332.db2.gz CHEOLZAUEWRSQM-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN CCc1nc2c([nH]1)C[NH2+]C[C@H]2O 76595953 573890339 /nfs/dbraw/zinc/89/03/39/573890339.db2.gz CMIGDUFBVDXZSA-ZCFIWIBFSA-N 0 0 167.212 0.109 10 0 ACAERN O[C@@H](c1cncnc1)c1ncc[nH]1 87339677 573890346 /nfs/dbraw/zinc/89/03/46/573890346.db2.gz YTQAASRJGCGVJP-ZETCQYMHSA-N 0 0 176.179 0.281 10 0 ACAERN N[C@@H](c1cnccn1)c1ncc[nH]1 87340647 573890364 /nfs/dbraw/zinc/89/03/64/573890364.db2.gz NIWBVNQXVOYYKE-ZETCQYMHSA-N 0 0 175.195 0.248 10 0 ACAERN Cc1cnc(-n2ccnc2C[NH3+])nc1 87343410 573890389 /nfs/dbraw/zinc/89/03/89/573890389.db2.gz CEIYSTQHNMZAET-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN N=C1NC(=O)[C@@H](c2ccccc2)C1=O 238562527 573890392 /nfs/dbraw/zinc/89/03/92/573890392.db2.gz WMCAWAXGGNJTPX-ZETCQYMHSA-N 0 0 188.186 0.446 10 0 ACAERN C[C@H]1Nc2cnccc2NC1=O 76594500 573890408 /nfs/dbraw/zinc/89/04/08/573890408.db2.gz AZCCYNDIEOBLIV-RXMQYKEDSA-N 0 0 163.180 0.834 10 0 ACAERN CC1(C)OC[C@@H]([C@H]2CC(C=O)=NO2)O1 238181300 573890414 /nfs/dbraw/zinc/89/04/14/573890414.db2.gz JPEIOYMMLCWDIF-SFYZADRCSA-N 0 0 199.206 0.482 10 0 ACAERN COC[C@@H](O)c1ncc[nH]1 87339633 573890420 /nfs/dbraw/zinc/89/04/20/573890420.db2.gz YQKPVAAYRBJMGP-RXMQYKEDSA-N 0 0 142.158 0.090 10 0 ACAERN CCCCNC(=O)NC1CC(O)C1 84443048 573890424 /nfs/dbraw/zinc/89/04/24/573890424.db2.gz QUFPOTXMNPSLEQ-UHFFFAOYSA-N 0 0 186.255 0.609 10 0 ACAERN O=C(NC1CC(O)C1)C1CCC1 84442447 573890432 /nfs/dbraw/zinc/89/04/32/573890432.db2.gz HEYHIEYPRJFJRP-UHFFFAOYSA-N 0 0 169.224 0.426 10 0 ACAERN CCCn1ccnc1C(N)=S 87343483 573890442 /nfs/dbraw/zinc/89/04/42/573890442.db2.gz SFLIVEOJIDYBPR-UHFFFAOYSA-N 0 0 169.253 0.927 10 0 ACAERN Cc1ncc(NC2COC2)cn1 76595075 573890447 /nfs/dbraw/zinc/89/04/47/573890447.db2.gz WKVZWSCIJCXYGT-UHFFFAOYSA-N 0 0 165.196 0.596 10 0 ACAERN [NH3+]Cc1nccn1-c1ncns1 87343372 573890449 /nfs/dbraw/zinc/89/04/49/573890449.db2.gz BWNAYEJQVZWQDB-UHFFFAOYSA-N 0 0 181.224 0.183 10 0 ACAERN Cc1nn2c(c1N)NC(=O)CC2 76595447 573890455 /nfs/dbraw/zinc/89/04/55/573890455.db2.gz NOOBGRSZVBKZQH-UHFFFAOYSA-N 0 0 166.184 0.116 10 0 ACAERN CC[C@H](C)N1C(=O)CN[C@@H]1C 84427149 573890471 /nfs/dbraw/zinc/89/04/71/573890471.db2.gz OGKSCGOKIZGGBO-BQBZGAKWSA-N 0 0 156.229 0.563 10 0 ACAERN C[C@@H](O)Cc1nc(-c2ncc[nH]2)no1 87344369 573890474 /nfs/dbraw/zinc/89/04/74/573890474.db2.gz SELPXVTWSTZYGV-RXMQYKEDSA-N 0 0 194.194 0.383 10 0 ACAERN O=C(CC(F)(F)F)NC1CC(O)C1 84442284 573890486 /nfs/dbraw/zinc/89/04/86/573890486.db2.gz LBHBKJKEHPZHFQ-UHFFFAOYSA-N 0 0 197.156 0.578 10 0 ACAERN CC(C)(C)[C@H](O)c1c[nH]c(=O)[nH]c1=O 238181265 573890500 /nfs/dbraw/zinc/89/05/00/573890500.db2.gz GRJQKMYSEPIADV-ZCFIWIBFSA-N 0 0 198.222 0.143 10 0 ACAERN Cc1nc(CNC2CC(O)C2)oc1C 84443319 573890502 /nfs/dbraw/zinc/89/05/02/573890502.db2.gz IOCUUSRAINEKDI-UHFFFAOYSA-N 0 0 196.250 0.904 10 0 ACAERN Cn1ccnc1[C@H](O)c1ncc[nH]1 87339940 573890514 /nfs/dbraw/zinc/89/05/14/573890514.db2.gz CIZBOEZJJKWANI-ZCFIWIBFSA-N 0 0 178.195 0.225 10 0 ACAERN CC[C@@H](C)N1CN[C@@H](C)C1=O 84427158 573890533 /nfs/dbraw/zinc/89/05/33/573890533.db2.gz MVFYKLUMNLIHMO-RQJHMYQMSA-N 0 0 156.229 0.563 10 0 ACAERN O[C@H]1CCC[C@@H]1OC[C@@H]1CCOC1 44238204 573890555 /nfs/dbraw/zinc/89/05/55/573890555.db2.gz GXVWLACYAVWWDL-UTLUCORTSA-N 0 0 186.251 0.953 10 0 ACAERN CC12CCC(CC1)C(CO)(CO)O2 238180481 573890559 /nfs/dbraw/zinc/89/05/59/573890559.db2.gz NTUBDAWNOFWOBM-UHFFFAOYSA-N 0 0 186.251 0.689 10 0 ACAERN C[C@@]1(C2CCOCC2)CNC(=O)N1 257894807 573890561 /nfs/dbraw/zinc/89/05/61/573890561.db2.gz OBLHVJWKJBJCJX-VIFPVBQESA-N 0 0 184.239 0.485 10 0 ACAERN C[C@@H](O)CCOC[C@@H]1CCCO1 44215745 573890594 /nfs/dbraw/zinc/89/05/94/573890594.db2.gz YYMSPWJIAOZXQI-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CCc1nc2c(o1)CNC[C@H]2O 76596514 573890600 /nfs/dbraw/zinc/89/06/00/573890600.db2.gz NSTJUTASXZNINJ-RXMQYKEDSA-N 0 0 168.196 0.374 10 0 ACAERN Cc1n[nH]c(C)c1NC1COC1 76595965 573890635 /nfs/dbraw/zinc/89/06/35/573890635.db2.gz WWIHYIQQYXVOCX-UHFFFAOYSA-N 0 0 167.212 0.837 10 0 ACAERN CCC[NH2+][C@H]1C[C@@H]1C(=O)[O-] 259223316 573890670 /nfs/dbraw/zinc/89/06/70/573890670.db2.gz KNKSOOUZTMFEDI-WDSKDSINSA-N 0 0 143.186 0.459 10 0 ACAERN COc1cccc2c1C[C@H]2C(N)=O 145005787 573890672 /nfs/dbraw/zinc/89/06/72/573890672.db2.gz SLNDEGYCRZYUDC-MRVPVSSYSA-N 0 0 177.203 0.820 10 0 ACAERN CC(C)CN1CN[C@H](C)C1=O 84427154 573890683 /nfs/dbraw/zinc/89/06/83/573890683.db2.gz BIJMYNZZWODKLQ-SSDOTTSWSA-N 0 0 156.229 0.420 10 0 ACAERN C[C@H](O)[C@@H](C)OC[C@@H]1CCOC1 44237719 573890692 /nfs/dbraw/zinc/89/06/92/573890692.db2.gz QUKPVGOQLLVMQR-DJLDLDEBSA-N 0 0 174.240 0.809 10 0 ACAERN NC(=O)CC[C@@H](C(N)=O)C1CCCC1 238538263 573890703 /nfs/dbraw/zinc/89/07/03/573890703.db2.gz JQDTWMBPBIWIOX-MRVPVSSYSA-N 0 0 198.266 0.544 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)c1cnc(C)n1C 690000910 573890716 /nfs/dbraw/zinc/89/07/16/573890716.db2.gz AMFQSRIEAQHENT-APPZFPTMSA-N 0 0 194.234 0.946 10 0 ACAERN C1CC(Nc2nnns2)CCO1 258988203 573890734 /nfs/dbraw/zinc/89/07/34/573890734.db2.gz MMAPEJMVJPMTGL-UHFFFAOYSA-N 0 0 186.240 0.524 10 0 ACAERN Cc1cccc2nc(CCCO)nn12 257894225 573890737 /nfs/dbraw/zinc/89/07/37/573890737.db2.gz HBEDWLYGPHEYAQ-UHFFFAOYSA-N 0 0 191.234 0.963 10 0 ACAERN NC(=O)c1sc2cccc[n+]2c1[O-] 238561016 573890757 /nfs/dbraw/zinc/89/07/57/573890757.db2.gz LXBJUESNEMKXHF-UHFFFAOYSA-O 0 0 195.223 0.291 10 0 ACAERN CCOCCOCC[C@H](C)O 44216983 573890769 /nfs/dbraw/zinc/89/07/69/573890769.db2.gz CHYUQFKJEYUQPI-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccsc1F 238562438 573890772 /nfs/dbraw/zinc/89/07/72/573890772.db2.gz QVNOSNCJLIECCN-SCSAIBSYSA-N 0 0 175.184 0.972 10 0 ACAERN CC(C)(C)[NH+]1CCN(C=O)CC1 80340106 573890778 /nfs/dbraw/zinc/89/07/78/573890778.db2.gz GYLDLVITASXJKT-UHFFFAOYSA-N 0 0 170.256 0.559 10 0 ACAERN C[C@H](O)CCOC[C@H]1CCCO1 44215748 573890792 /nfs/dbraw/zinc/89/07/92/573890792.db2.gz YYMSPWJIAOZXQI-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN CNc1ncc(F)c(N(C)C)n1 84442628 573890793 /nfs/dbraw/zinc/89/07/93/573890793.db2.gz WFTDTLNUJPTWJU-UHFFFAOYSA-N 0 0 170.191 0.723 10 0 ACAERN C[C@@H](C(=O)[O-])[C@H]([NH3+])c1cc[nH]c1 259221754 573890820 /nfs/dbraw/zinc/89/08/20/573890820.db2.gz GWMSYSXOLYLXPU-VDTYLAMSSA-N 0 0 168.196 0.735 10 0 ACAERN COC(=O)C1=CC[C@@H](NC(C)=O)C1 144948750 573890832 /nfs/dbraw/zinc/89/08/32/573890832.db2.gz URMZTWXZEYVIRD-MRVPVSSYSA-N 0 0 183.207 0.384 10 0 ACAERN NC(=O)c1n[nH]c2c1[C@@H]1C[C@@H]1C2 238562304 573890833 /nfs/dbraw/zinc/89/08/33/573890833.db2.gz UTQFZOZXURBPCC-QWWZWVQMSA-N 0 0 163.180 0.168 10 0 ACAERN CC(C)(C)[C@@H](O)CC(N)=O 144965591 573891547 /nfs/dbraw/zinc/89/15/47/573891547.db2.gz SLDXJZYSZWTECX-YFKPBYRVSA-N 0 0 145.202 0.269 10 0 ACAERN CC/C=C(/C)C(=O)NC1CC(O)C1 84442794 573891550 /nfs/dbraw/zinc/89/15/50/573891550.db2.gz PUUXKQPCFFUPCQ-DAXSKMNVSA-N 0 0 183.251 0.982 10 0 ACAERN CC1=CS(=O)(=O)C(=NC(C)C)N1 257894085 573891561 /nfs/dbraw/zinc/89/15/61/573891561.db2.gz MVQOTKCAMHMGTR-UHFFFAOYSA-N 0 0 188.252 0.630 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccoc1F 238562305 573891565 /nfs/dbraw/zinc/89/15/65/573891565.db2.gz ILODHJWSHQSENE-SCSAIBSYSA-N 0 0 159.116 0.503 10 0 ACAERN CC(=O)CCn1sccc1=O 144927905 573891570 /nfs/dbraw/zinc/89/15/70/573891570.db2.gz JOZWZGUDQVGFMC-UHFFFAOYSA-N 0 0 171.221 0.889 10 0 ACAERN CC(C)CC(=O)NC1CC(O)C1 84442333 573891577 /nfs/dbraw/zinc/89/15/77/573891577.db2.gz HMIYNPZYGYJXNO-UHFFFAOYSA-N 0 0 171.240 0.672 10 0 ACAERN CC(C)CCN1CNCC1=O 84427140 573891583 /nfs/dbraw/zinc/89/15/83/573891583.db2.gz PTTUMPRLMHPMJD-UHFFFAOYSA-N 0 0 156.229 0.422 10 0 ACAERN CC(C)(C[NH2+]C1CC1)C(=O)[O-] 84427191 573891588 /nfs/dbraw/zinc/89/15/88/573891588.db2.gz BCTGZDVVYNNUNY-UHFFFAOYSA-N 0 0 157.213 0.849 10 0 ACAERN CC[C@H](C)N1CN[C@H](C)C1=O 84427157 573891593 /nfs/dbraw/zinc/89/15/93/573891593.db2.gz MVFYKLUMNLIHMO-NKWVEPMBSA-N 0 0 156.229 0.563 10 0 ACAERN CO[C@H](CN(C)N)c1ccccc1O 257894887 573891599 /nfs/dbraw/zinc/89/15/99/573891599.db2.gz XUKFXAOYWJKTCO-SNVBAGLBSA-N 0 0 196.250 0.885 10 0 ACAERN CCc1nc2c(o1)CNC[C@@H]2O 76596511 573891607 /nfs/dbraw/zinc/89/16/07/573891607.db2.gz NSTJUTASXZNINJ-YFKPBYRVSA-N 0 0 168.196 0.374 10 0 ACAERN C[C@H](O)C[C@@H]1COCCC1=O 76592963 573890849 /nfs/dbraw/zinc/89/08/49/573890849.db2.gz JKFBBCBBPFFGJY-NKWVEPMBSA-N 0 0 158.197 0.363 10 0 ACAERN O=C[C@H](O)C(O)Cc1ccccc1 102224595 573890853 /nfs/dbraw/zinc/89/08/53/573890853.db2.gz FSDPQZPRLPFVLK-MBACFSSFSA-N 0 0 180.203 0.939 10 0 ACAERN CCCCO[C@H]1COCC[C@H]1O 44234877 573890855 /nfs/dbraw/zinc/89/08/55/573890855.db2.gz BMYXMDVYYZPBMZ-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CS(=O)(=O)c1nc(N)cs1 257894102 573890856 /nfs/dbraw/zinc/89/08/56/573890856.db2.gz MWVJAFQDFRWINV-UHFFFAOYSA-N 0 0 178.238 0.129 10 0 ACAERN C[C@H](OC[C@@H]1CCCO1)[C@@H](C)O 44215812 573890883 /nfs/dbraw/zinc/89/08/83/573890883.db2.gz CIIZQXMGBYUTOF-VGMNWLOBSA-N 0 0 174.240 0.951 10 0 ACAERN Nc1sccc1[C@@H]([NH3+])C(=O)[O-] 238562458 573890885 /nfs/dbraw/zinc/89/08/85/573890885.db2.gz OVEHBGNITQCLNI-SCSAIBSYSA-N 0 0 172.209 0.415 10 0 ACAERN CC(C)(O)C[C@@]1(O)CCCC[C@@H]1O 238181234 573891615 /nfs/dbraw/zinc/89/16/15/573891615.db2.gz VOPPJBWUKZXUSX-WPRPVWTQSA-N 0 0 188.267 0.813 10 0 ACAERN Cc1cc(NCNN)ccc1F 258987143 573890899 /nfs/dbraw/zinc/89/08/99/573890899.db2.gz DADFENKRTBHWMD-UHFFFAOYSA-N 0 0 169.203 0.967 10 0 ACAERN CCCCN1CN[C@H](C)C1=O 84427152 573890924 /nfs/dbraw/zinc/89/09/24/573890924.db2.gz GPOSGLBGXIWALV-SSDOTTSWSA-N 0 0 156.229 0.564 10 0 ACAERN CN(CO)Cc1ccncc1 258986298 573890925 /nfs/dbraw/zinc/89/09/25/573890925.db2.gz WYLNZVOLCXSFOS-UHFFFAOYSA-N 0 0 152.197 0.463 10 0 ACAERN CC(=O)[C@@](C)(O)C(=O)NC(C)(C)C 238180468 573890933 /nfs/dbraw/zinc/89/09/33/573890933.db2.gz VCQRKVRALXGPBK-SECBINFHSA-N 0 0 187.239 0.241 10 0 ACAERN C[C@H](OC[C@@H]1CCOC1)[C@@H](C)O 44237728 573890941 /nfs/dbraw/zinc/89/09/41/573890941.db2.gz QUKPVGOQLLVMQR-HRDYMLBCSA-N 0 0 174.240 0.809 10 0 ACAERN [NH3+]C[C@](CF)(C(=O)[O-])C1CCC1 257894785 573890943 /nfs/dbraw/zinc/89/09/43/573890943.db2.gz OAJLQBOGFFMHBG-QMMMGPOBSA-N 0 0 175.203 0.786 10 0 ACAERN CCCCO[C@@H]1COCC[C@@H]1O 44234864 573890952 /nfs/dbraw/zinc/89/09/52/573890952.db2.gz BMYXMDVYYZPBMZ-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN O=c1nc(C[C@H]2CCCCO2)o[nH]1 257894487 573890953 /nfs/dbraw/zinc/89/09/53/573890953.db2.gz CVEAJNWQEAPTLA-ZCFIWIBFSA-N 0 0 184.195 0.887 10 0 ACAERN N=C1NC(=O)[C@H](c2ccccc2)C1=O 238562708 573890954 /nfs/dbraw/zinc/89/09/54/573890954.db2.gz WMCAWAXGGNJTPX-SSDOTTSWSA-N 0 0 188.186 0.446 10 0 ACAERN C/C=C/C=C/C(=O)NC1CC(O)C1 84442300 573890955 /nfs/dbraw/zinc/89/09/55/573890955.db2.gz GRQKRQAZJUMYNS-MQQKCMAXSA-N 0 0 181.235 0.758 10 0 ACAERN C[C@H]1NCC(=O)N1C1CCCC1 84429311 573890989 /nfs/dbraw/zinc/89/09/89/573890989.db2.gz JFNUVLOEBWCTIT-ZETCQYMHSA-N 0 0 168.240 0.707 10 0 ACAERN C[C@H](O)[C@H](C)OC[C@@H]1CCCO1 44215809 573890991 /nfs/dbraw/zinc/89/09/91/573890991.db2.gz CIIZQXMGBYUTOF-CIUDSAMLSA-N 0 0 174.240 0.951 10 0 ACAERN O=C1NC[C@@H]2C[C@]12C(F)(F)F 238562278 573890994 /nfs/dbraw/zinc/89/09/94/573890994.db2.gz GVHUJKMMODXBQM-WVZVXSGGSA-N 0 0 165.114 0.685 10 0 ACAERN COC(=O)[C@@H](F)[C@H]1CCCOC1 257894787 573890996 /nfs/dbraw/zinc/89/09/96/573890996.db2.gz OALTWHGHOPFBIP-BQBZGAKWSA-N 0 0 176.187 0.924 10 0 ACAERN CC(C)(O)C[C@@]1(O)CCC[C@@H]1O 238181287 573890998 /nfs/dbraw/zinc/89/09/98/573890998.db2.gz WBKWTQUOKWJSNV-CBAPKCEASA-N 0 0 174.240 0.423 10 0 ACAERN Cc1cc(N)c(O)c(N)c1O 238561124 573891043 /nfs/dbraw/zinc/89/10/43/573891043.db2.gz ZBWOSFDXTRZNGA-UHFFFAOYSA-N 0 0 154.169 0.571 10 0 ACAERN C[C@H](CCCO)n1cnnc1 87361328 573891068 /nfs/dbraw/zinc/89/10/68/573891068.db2.gz MHQHNCVIXQFQCS-SSDOTTSWSA-N 0 0 155.201 0.612 10 0 ACAERN CC(=O)C[C@H](O)C[C@H](C)O 80351040 573891069 /nfs/dbraw/zinc/89/10/69/573891069.db2.gz IQRNXLBRONKDBA-CAHLUQPWSA-N 0 0 146.186 0.097 10 0 ACAERN CC(=O)[C@@](C)(O)C(C)(C)O 238180517 573891082 /nfs/dbraw/zinc/89/10/82/573891082.db2.gz NEIICVFAQLBGPU-SSDOTTSWSA-N 0 0 146.186 0.097 10 0 ACAERN CCc1n[nH]c2c1[C@@H](O)C[NH2+]C2 76595961 573891084 /nfs/dbraw/zinc/89/10/84/573891084.db2.gz RCLNSWMRCPZSCC-ZETCQYMHSA-N 0 0 167.212 0.109 10 0 ACAERN CC(=O)[C@]1(C)C[NH2+][C@@H](C(=O)[O-])C1 306354746 573891090 /nfs/dbraw/zinc/89/10/90/573891090.db2.gz BWJNXEJAXQFBOE-SVRRBLITSA-N 0 0 171.196 0.028 10 0 ACAERN C[C@@H]1NCN(C2CCCC2)C1=O 84429315 573891100 /nfs/dbraw/zinc/89/11/00/573891100.db2.gz QRNCVTHKRDBILN-ZETCQYMHSA-N 0 0 168.240 0.707 10 0 ACAERN O=c1cnc2cc(CNO)ccc2[nH]1 258173628 573891119 /nfs/dbraw/zinc/89/11/19/573891119.db2.gz VYYNZPGOQVPKCZ-UHFFFAOYSA-N 0 0 191.190 0.814 10 0 ACAERN CO[C@H](C)[C@H](O)[C@@H](C)F 144933613 573891147 /nfs/dbraw/zinc/89/11/47/573891147.db2.gz UOXJJZXDCYEJSQ-HSUXUTPPSA-N 0 0 136.166 0.740 10 0 ACAERN CC(C)(C)[C@H](O)c1cc(=O)[nH]c(=O)[nH]1 238181320 573891160 /nfs/dbraw/zinc/89/11/60/573891160.db2.gz RDSKBDHQWJKSJR-SSDOTTSWSA-N 0 0 198.222 0.143 10 0 ACAERN NC(=O)c1cnc2cccnc2c1 80397284 573891163 /nfs/dbraw/zinc/89/11/63/573891163.db2.gz WXNZNIQENJBHBC-UHFFFAOYSA-N 0 0 173.175 0.729 10 0 ACAERN CC(C)(O)C[C@@]1(O)CCCC[C@H]1O 238181251 573891195 /nfs/dbraw/zinc/89/11/95/573891195.db2.gz VOPPJBWUKZXUSX-SCZZXKLOSA-N 0 0 188.267 0.813 10 0 ACAERN CC(C)CNC(=O)C[S@@](C)=O 197116640 573891617 /nfs/dbraw/zinc/89/16/17/573891617.db2.gz WAFSYZLLMFJAFJ-LLVKDONJSA-N 0 0 177.269 0.137 10 0 ACAERN N=C1NC(=O)[C@H](c2cccnc2)S1 238562742 573891274 /nfs/dbraw/zinc/89/12/74/573891274.db2.gz IDMVOZSMSWUSRU-LURJTMIESA-N 0 0 193.231 0.920 10 0 ACAERN C[C@H]1CC[C@@H](O)C1=O 80311976 573891291 /nfs/dbraw/zinc/89/12/91/573891291.db2.gz JVFCSSVMBSUKAH-CRCLSJGQSA-N 0 0 114.144 0.346 10 0 ACAERN CCCCCN1CNCC1=O 84427141 573891348 /nfs/dbraw/zinc/89/13/48/573891348.db2.gz ISZNPSNILFUKFD-UHFFFAOYSA-N 0 0 156.229 0.566 10 0 ACAERN C[C@@H](CCCO)n1cnnc1 87361327 573891351 /nfs/dbraw/zinc/89/13/51/573891351.db2.gz MHQHNCVIXQFQCS-ZETCQYMHSA-N 0 0 155.201 0.612 10 0 ACAERN O=C1NC[C@H]1Cc1ccccc1 197106087 573891356 /nfs/dbraw/zinc/89/13/56/573891356.db2.gz DOGPFYOBBNLGAO-SECBINFHSA-N 0 0 161.204 0.975 10 0 ACAERN CC(C)OC(=O)[C@H](N)[C@H](C)F 238181054 573891388 /nfs/dbraw/zinc/89/13/88/573891388.db2.gz SCXHEGDTZRKFSO-NTSWFWBYSA-N 0 0 163.192 0.623 10 0 ACAERN CO[C@H]1C[C@@H]1C(=O)c1cnc(C)n1C 690000922 573891405 /nfs/dbraw/zinc/89/14/05/573891405.db2.gz AMFQSRIEAQHENT-CBAPKCEASA-N 0 0 194.234 0.946 10 0 ACAERN CC(=O)C[C@@H](O)C[C@H](C)O 80351036 573891419 /nfs/dbraw/zinc/89/14/19/573891419.db2.gz IQRNXLBRONKDBA-FSPLSTOPSA-N 0 0 146.186 0.097 10 0 ACAERN CCc1nc2c([nH]1)C[NH2+]C[C@@H]2O 76595955 573891434 /nfs/dbraw/zinc/89/14/34/573891434.db2.gz CMIGDUFBVDXZSA-LURJTMIESA-N 0 0 167.212 0.109 10 0 ACAERN CC[C@@H](C)N1CN[C@H](C)C1=O 84427156 573891488 /nfs/dbraw/zinc/89/14/88/573891488.db2.gz MVFYKLUMNLIHMO-RNFRBKRXSA-N 0 0 156.229 0.563 10 0 ACAERN CS[C@@H](C)C[C@H]([NH3+])CC(=O)[O-] 44215224 573891493 /nfs/dbraw/zinc/89/14/93/573891493.db2.gz NMEAEBLBRUGLGJ-WDSKDSINSA-N 0 0 177.269 0.930 10 0 ACAERN 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/nfs/dbraw/zinc/91/36/28/573913628.db2.gz ZHINIPAWPIMVJO-UHFFFAOYSA-N 0 0 138.170 0.468 10 0 ACAERN CC(=O)[C@@]1(C)CC[C@@H](O)O1 238183224 573913649 /nfs/dbraw/zinc/91/36/49/573913649.db2.gz DUOHBYTWOUQLNU-NKWVEPMBSA-N 0 0 144.170 0.463 10 0 ACAERN Cc1ncnc(C)c1CNC1COC1 76635827 573913685 /nfs/dbraw/zinc/91/36/85/573913685.db2.gz ITLJUOUEUGXTED-UHFFFAOYSA-N 0 0 193.250 0.582 10 0 ACAERN CC1(C)CC(=O)[C@@H](O)CS1 238182523 573913687 /nfs/dbraw/zinc/91/36/87/573913687.db2.gz OKXVTLSCKKICLJ-LURJTMIESA-N 0 0 160.238 0.832 10 0 ACAERN CN(C[C@@H]([NH3+])CC(=O)[O-])c1ccc[nH]1 259004756 573913716 /nfs/dbraw/zinc/91/37/16/573913716.db2.gz WVCPORQHPYMSID-ZETCQYMHSA-N 0 0 197.238 0.253 10 0 ACAERN CC(C)c1ncc(C=O)nn1 238183554 573913727 /nfs/dbraw/zinc/91/37/27/573913727.db2.gz SSTBJLGKOCOJNZ-UHFFFAOYSA-N 0 0 151.169 0.808 10 0 ACAERN CC(=O)Nc1c(N)c(C)nn1C 87419355 573913750 /nfs/dbraw/zinc/91/37/50/573913750.db2.gz SSXPNHZGPOLOOW-UHFFFAOYSA-N 0 0 168.200 0.269 10 0 ACAERN Cn1ncc(N)c1NC(=O)CC1CC1 87419244 573913774 /nfs/dbraw/zinc/91/37/74/573913774.db2.gz AOEMXGVFFXFYLW-UHFFFAOYSA-N 0 0 194.238 0.741 10 0 ACAERN Cn1ccnc1[C@@H]1C[C@H]1CO 306521901 573913786 /nfs/dbraw/zinc/91/37/86/573913786.db2.gz NZPPBYYKWPROSH-NKWVEPMBSA-N 0 0 152.197 0.516 10 0 ACAERN Cc1ccc(-n2cnc(=O)c(N)c2)o1 257897938 573913811 /nfs/dbraw/zinc/91/38/11/573913811.db2.gz LZYZTWLLUUUTMI-UHFFFAOYSA-N 0 0 191.190 0.716 10 0 ACAERN Nc1nc(C2CCC2)nc2c1CNC2 257898171 573913819 /nfs/dbraw/zinc/91/38/19/573913819.db2.gz YHKCPZKLUPYZHM-UHFFFAOYSA-N 0 0 190.250 0.930 10 0 ACAERN CC(=O)[C@@]1(C)C[C@@](C)(O)C(=O)O1 238183516 573913827 /nfs/dbraw/zinc/91/38/27/573913827.db2.gz KKOFGSYUELJWRQ-HTQZYQBOSA-N 0 0 172.180 0.032 10 0 ACAERN Cn1ccnc1[C@H]1C[C@H]1CO 306521900 573913832 /nfs/dbraw/zinc/91/38/32/573913832.db2.gz NZPPBYYKWPROSH-BQBZGAKWSA-N 0 0 152.197 0.516 10 0 ACAERN Cn1ncc(N)c1NC(=O)C1CCC1 87419211 573913884 /nfs/dbraw/zinc/91/38/84/573913884.db2.gz LANGDLFWTMTDDH-UHFFFAOYSA-N 0 0 194.238 0.741 10 0 ACAERN CC(=O)O[C@@H]1CC(C)(C)NC1=O 238183048 573913887 /nfs/dbraw/zinc/91/38/87/573913887.db2.gz AVUPUAAUOHRERW-ZCFIWIBFSA-N 0 0 171.196 0.217 10 0 ACAERN Nc1nnc(C[C@H]2CCCCO2)o1 87419699 573913888 /nfs/dbraw/zinc/91/38/88/573913888.db2.gz NWHYOWUNUTZYID-ZCFIWIBFSA-N 0 0 183.211 0.763 10 0 ACAERN CC(=O)[C@@]1(C)CC[C@H](O)O1 238183277 573913892 /nfs/dbraw/zinc/91/38/92/573913892.db2.gz DUOHBYTWOUQLNU-RNFRBKRXSA-N 0 0 144.170 0.463 10 0 ACAERN Clc1nnnc2ncoc12 259235908 573913939 /nfs/dbraw/zinc/91/39/39/573913939.db2.gz KJHDHTMEPOAPRE-UHFFFAOYSA-N 0 0 156.532 0.666 10 0 ACAERN COC(=O)Nc1c(N)c(C)nn1C 87419598 573913948 /nfs/dbraw/zinc/91/39/48/573913948.db2.gz RMRIVNKANDNVDX-UHFFFAOYSA-N 0 0 184.199 0.489 10 0 ACAERN O=C([O-])C[C@H](F)C[NH+]1CCCC1 257898160 573913982 /nfs/dbraw/zinc/91/39/82/573913982.db2.gz OOAXKVPCOQEPRM-ZETCQYMHSA-N 0 0 175.203 0.895 10 0 ACAERN C[C@H]1C[C@H]1C(=O)Nc1c(N)cnn1C 87419163 573913983 /nfs/dbraw/zinc/91/39/83/573913983.db2.gz GBGBKZJCCNHBBP-NTSWFWBYSA-N 0 0 194.238 0.597 10 0 ACAERN CCN(C)C(=O)Nc1n[nH]c(C)c1N 87419574 573914006 /nfs/dbraw/zinc/91/40/06/573914006.db2.gz BMQBPOARBCFKFT-UHFFFAOYSA-N 0 0 197.242 0.784 10 0 ACAERN CCNCC1=NC=C(C)S1(=O)=O 257897291 573914014 /nfs/dbraw/zinc/91/40/14/573914014.db2.gz NKQBRYMSAYAIJS-UHFFFAOYSA-N 0 0 188.252 0.284 10 0 ACAERN Nc1c[nH]nc1NC(=O)[C@@H]1CCCO1 87419072 573914055 /nfs/dbraw/zinc/91/40/55/573914055.db2.gz DHACIQMERTWRAH-LURJTMIESA-N 0 0 196.210 0.109 10 0 ACAERN O=CO[C@H]1CCCCC1=O 80830484 573914068 /nfs/dbraw/zinc/91/40/68/573914068.db2.gz QOTQHUQNLWYDFW-ZETCQYMHSA-N 0 0 142.154 0.671 10 0 ACAERN COC(=O)[C@H]1CC[C@]2(CCCC2=O)N1 215490428 573914089 /nfs/dbraw/zinc/91/40/89/573914089.db2.gz CIDCRKANTCOIAY-XCBNKYQSSA-N 0 0 197.234 0.403 10 0 ACAERN COC(=O)[C@H]1CC(=O)N[C@@H]1CC(C)C 215488460 573914101 /nfs/dbraw/zinc/91/41/01/573914101.db2.gz GHAVBJQTWMLJGL-JGVFFNPUSA-N 0 0 199.250 0.710 10 0 ACAERN [O-]c1cnn(C[C@@H]2CCCC[NH2+]2)c1 257897321 573914104 /nfs/dbraw/zinc/91/41/04/573914104.db2.gz HIQIJXVGIMBIQA-QMMMGPOBSA-N 0 0 181.239 0.731 10 0 ACAERN COCCCc1nc(N)ns1 87438962 573914128 /nfs/dbraw/zinc/91/41/28/573914128.db2.gz CJTFENWQXNQLLU-UHFFFAOYSA-N 0 0 173.241 0.699 10 0 ACAERN COC(=O)[C@@]1(C)NC(=O)C[C@H]1C 197134991 573914130 /nfs/dbraw/zinc/91/41/30/573914130.db2.gz VHMLVMWRJPXPJY-XRGYYRRGSA-N 0 0 171.196 0.074 10 0 ACAERN CCOC1=CS(=O)(=O)N=C1 258456012 573914157 /nfs/dbraw/zinc/91/41/57/573914157.db2.gz KHVSZNDGYYXVJJ-UHFFFAOYSA-N 0 0 161.182 0.279 10 0 ACAERN COC(=O)[C@@H](N)C1=CCCCO1 215485920 573914163 /nfs/dbraw/zinc/91/41/63/573914163.db2.gz GLJVCTHGAVEKKL-ZETCQYMHSA-N 0 0 171.196 0.181 10 0 ACAERN C[N@@H+]1CC[C@@H](c2noc(C(=O)[O-])n2)C1 258181751 573914192 /nfs/dbraw/zinc/91/41/92/573914192.db2.gz YBFJHZFGAYNTIJ-RXMQYKEDSA-N 0 0 197.194 0.187 10 0 ACAERN C[C@H]1C[C@H]1C(=O)Nc1n[nH]cc1N 87419017 573914221 /nfs/dbraw/zinc/91/42/21/573914221.db2.gz MYDRRYAWMPBKQS-CRCLSJGQSA-N 0 0 180.211 0.586 10 0 ACAERN COCCCc1nc(N)no1 87438177 573914227 /nfs/dbraw/zinc/91/42/27/573914227.db2.gz YSEMNTOHSZBNRD-UHFFFAOYSA-N 0 0 157.173 0.231 10 0 ACAERN CCNC(=O)Nc1n[nH]c(C)c1N 87419584 573914232 /nfs/dbraw/zinc/91/42/32/573914232.db2.gz PATREKPYLYHNQB-UHFFFAOYSA-N 0 0 183.215 0.442 10 0 ACAERN Cn1ncc(N)c1NC(=O)C(C)(C)C 87419171 573914243 /nfs/dbraw/zinc/91/42/43/573914243.db2.gz IPJCGDKNHCFHFM-UHFFFAOYSA-N 0 0 196.254 0.987 10 0 ACAERN CN1C(=O)CCc2cc(N)c(O)cc21 257897549 573914264 /nfs/dbraw/zinc/91/42/64/573914264.db2.gz KABDMHSGPHYOCQ-UHFFFAOYSA-N 0 0 192.218 0.883 10 0 ACAERN O=C([O-])CC[NH2+][C@@H]1CCN(C2CC2)C1 44722771 573914270 /nfs/dbraw/zinc/91/42/70/573914270.db2.gz QDEGPPWRUQKNCG-MRVPVSSYSA-N 0 0 198.266 0.287 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Nc1n[nH]cc1N 87419014 573914911 /nfs/dbraw/zinc/91/49/11/573914911.db2.gz MYDRRYAWMPBKQS-UHNVWZDZSA-N 0 0 180.211 0.586 10 0 ACAERN CCCC(=O)Nc1n[nH]cc1N 87419002 573914919 /nfs/dbraw/zinc/91/49/19/573914919.db2.gz MCMKHZQNMJOZNQ-UHFFFAOYSA-N 0 0 168.200 0.731 10 0 ACAERN NCc1noc(C[C@H]2CCCCO2)n1 87420001 573914931 /nfs/dbraw/zinc/91/49/31/573914931.db2.gz BBNMIXQJHIQFHG-SSDOTTSWSA-N 0 0 197.238 0.640 10 0 ACAERN O=C([O-])c1coc([C@H]2CC[NH2+]C2)n1 257898033 573914957 /nfs/dbraw/zinc/91/49/57/573914957.db2.gz OKHUESPPQPVOKA-YFKPBYRVSA-N 0 0 182.179 0.450 10 0 ACAERN CCCNC(=O)Nc1n[nH]cc1N 87419527 573914959 /nfs/dbraw/zinc/91/49/59/573914959.db2.gz ANFYRNRNNJHXGC-UHFFFAOYSA-N 0 0 183.215 0.523 10 0 ACAERN O=C(C[C@H]1CCCCO1)NC1COC1 87419811 573914964 /nfs/dbraw/zinc/91/49/64/573914964.db2.gz NNGDJIUQCWTVFZ-SECBINFHSA-N 0 0 199.250 0.461 10 0 ACAERN COC(=O)[C@H]1C[C@H](C2CCC2)N1 258455129 573914296 /nfs/dbraw/zinc/91/42/96/573914296.db2.gz GNENQRKYEDBEGZ-HTQZYQBOSA-N 0 0 169.224 0.690 10 0 ACAERN OCCc1ncc2c(n1)CCC2 258455124 573914321 /nfs/dbraw/zinc/91/43/21/573914321.db2.gz GNDKZVTYOTTWRW-UHFFFAOYSA-N 0 0 164.208 0.500 10 0 ACAERN O=C1[C@H](CCCO)OCCN1C1CC1 259236501 573914327 /nfs/dbraw/zinc/91/43/27/573914327.db2.gz HSTHAERTCIKVOC-VIFPVBQESA-N 0 0 199.250 0.149 10 0 ACAERN Nc1c[nH]nc1NC(=O)NC1CC1 87419544 573914340 /nfs/dbraw/zinc/91/43/40/573914340.db2.gz YMVXCVOJPAKCRY-UHFFFAOYSA-N 0 0 181.199 0.276 10 0 ACAERN COCCCc1nnc(N)s1 87436169 573914375 /nfs/dbraw/zinc/91/43/75/573914375.db2.gz CJHGZAOSOFEPIR-UHFFFAOYSA-N 0 0 173.241 0.699 10 0 ACAERN O=C1NNC[C@@H](c2ccccc2)O1 257898088 573914381 /nfs/dbraw/zinc/91/43/81/573914381.db2.gz OMLSBUGEIMCEIX-QMMMGPOBSA-N 0 0 178.191 0.972 10 0 ACAERN N[C@@H](Cc1cnsn1)C(F)(F)F 642823720 573914398 /nfs/dbraw/zinc/91/43/98/573914398.db2.gz WKAKDWHHYWGSFD-BYPYZUCNSA-N 0 0 197.185 0.986 10 0 ACAERN COC(=O)[C@@H]1CC[C@]2(CCCC2=O)N1 215490388 573914406 /nfs/dbraw/zinc/91/44/06/573914406.db2.gz CIDCRKANTCOIAY-XVKPBYJWSA-N 0 0 197.234 0.403 10 0 ACAERN CCC(O)(CC)c1cn(C)nn1 80870570 573914414 /nfs/dbraw/zinc/91/44/14/573914414.db2.gz SOTWAHNBGMVASC-UHFFFAOYSA-N 0 0 169.228 0.823 10 0 ACAERN COC(=O)C1=C2NCCCN2CCC1 215490919 573914417 /nfs/dbraw/zinc/91/44/17/573914417.db2.gz ZXUZYMCDGMTPKH-UHFFFAOYSA-N 0 0 196.250 0.460 10 0 ACAERN CC1(C)O[C@@](C)(C(=O)[O-])CC[C@@H]1[NH3+] 238185233 573914426 /nfs/dbraw/zinc/91/44/26/573914426.db2.gz ZUFICMYNGKWRRC-IMTBSYHQSA-N 0 0 187.239 0.746 10 0 ACAERN CC[C@H](O)CNCc1cc(C)on1 44724790 573914429 /nfs/dbraw/zinc/91/44/29/573914429.db2.gz KKDWECZVMRYKQY-VIFPVBQESA-N 0 0 184.239 0.844 10 0 ACAERN CC(=O)[C@@]1(Cl)CCO[C@]1(C)O 238184788 573914458 /nfs/dbraw/zinc/91/44/58/573914458.db2.gz DQQPIVMGLYTPDS-BQBZGAKWSA-N 0 0 178.615 0.682 10 0 ACAERN CCOC[C@H](C)NCC(=O)OC 44724380 573914462 /nfs/dbraw/zinc/91/44/62/573914462.db2.gz NDVSDPWGRSCOTO-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN COCCC(=O)Nc1n[nH]c(C)c1N 87419272 573914481 /nfs/dbraw/zinc/91/44/81/573914481.db2.gz HUDYHFBAWHCCHT-UHFFFAOYSA-N 0 0 198.226 0.275 10 0 ACAERN CCOC(=O)Nc1n[nH]c(C)c1N 87419582 573914486 /nfs/dbraw/zinc/91/44/86/573914486.db2.gz VVDQNKJTHUMBGT-UHFFFAOYSA-N 0 0 184.199 0.869 10 0 ACAERN Cc1nn(C)c(NC(=O)C2CC2)c1N 87419366 573914508 /nfs/dbraw/zinc/91/45/08/573914508.db2.gz KWICODLVJFKQCH-UHFFFAOYSA-N 0 0 194.238 0.659 10 0 ACAERN CC[C@H](F)[C@@H](N)C(=O)OC 258455168 573914527 /nfs/dbraw/zinc/91/45/27/573914527.db2.gz GNWGRQDCYUORAB-CRCLSJGQSA-N 0 0 149.165 0.235 10 0 ACAERN CCOC[C@H](C)[NH2+]C[C@@H](C)C(=O)[O-] 44723787 573914979 /nfs/dbraw/zinc/91/49/79/573914979.db2.gz GIIVEMOMZAKFCL-SFYZADRCSA-N 0 0 189.255 0.722 10 0 ACAERN CC(=O)N[C@H](C)[C@H]1CCC(=O)O1 197136680 573914570 /nfs/dbraw/zinc/91/45/70/573914570.db2.gz QEILXUAKQVKTAP-IYSWYEEDSA-N 0 0 171.196 0.217 10 0 ACAERN CC(=O)C1[C@@H](O)CC(C)C[C@@H]1O 238184657 573914588 /nfs/dbraw/zinc/91/45/88/573914588.db2.gz MFXKRRQIOBTPCY-UQEKASRSSA-N 0 0 172.224 0.343 10 0 ACAERN CC(=O)N[C@H](C)[C@@H]1CCC(=O)O1 197136657 573914603 /nfs/dbraw/zinc/91/46/03/573914603.db2.gz QEILXUAKQVKTAP-VDTYLAMSSA-N 0 0 171.196 0.217 10 0 ACAERN CCc1c[nH]c(OC)n1 259001823 573914618 /nfs/dbraw/zinc/91/46/18/573914618.db2.gz CCMDWJWLTAGDKP-UHFFFAOYSA-N 0 0 126.159 0.981 10 0 ACAERN Cc1cc(C[NH2+][C@H](C)CC(=O)[O-])no1 44724750 573914642 /nfs/dbraw/zinc/91/46/42/573914642.db2.gz ASYXRLFUKYXNGX-ZCFIWIBFSA-N 0 0 198.222 0.936 10 0 ACAERN COCCCc1nnc(N)o1 87421269 573914644 /nfs/dbraw/zinc/91/46/44/573914644.db2.gz LOYIWEZBANMSSD-UHFFFAOYSA-N 0 0 157.173 0.231 10 0 ACAERN CCOC(=O)Nc1c(N)c(C)nn1C 87419597 573914651 /nfs/dbraw/zinc/91/46/51/573914651.db2.gz XIFWBQYPWCXCDZ-UHFFFAOYSA-N 0 0 198.226 0.879 10 0 ACAERN CC(=O)[C@@]1(O)CC=C[C@H](O)C1 238185246 573914716 /nfs/dbraw/zinc/91/47/16/573914716.db2.gz CUFQEGKGLXXFCE-JGVFFNPUSA-N 0 0 156.181 0.017 10 0 ACAERN C[C@H]1COC[C@H]1[NH2+]CCC(=O)[O-] 687954666 573914722 /nfs/dbraw/zinc/91/47/22/573914722.db2.gz SWLWMUCZWMZPAL-NKWVEPMBSA-N 0 0 173.212 0.086 10 0 ACAERN CC(C)(O)[C@@H]1CCNC(=O)C1 238185459 573914726 /nfs/dbraw/zinc/91/47/26/573914726.db2.gz DLBMFRYZLYAMDZ-ZCFIWIBFSA-N 0 0 157.213 0.284 10 0 ACAERN CC(=O)NC(=S)OC(C)C 238184885 573914739 /nfs/dbraw/zinc/91/47/39/573914739.db2.gz SAQPAQHSCZGPQQ-UHFFFAOYSA-N 0 0 161.226 0.832 10 0 ACAERN COC(=O)[C@]1(C)NC(=O)C[C@@H]1C 197134980 573914793 /nfs/dbraw/zinc/91/47/93/573914793.db2.gz VHMLVMWRJPXPJY-YLWLKBPMSA-N 0 0 171.196 0.074 10 0 ACAERN CC1(C)O[C@@H]1/C=C/CO 238184635 573914819 /nfs/dbraw/zinc/91/48/19/573914819.db2.gz WXUBHSXLLHLYJZ-FCJGRKLLSA-N 0 0 128.171 0.712 10 0 ACAERN Cn1ncc(N)c1NC(=O)NC1CC1 87419565 573914828 /nfs/dbraw/zinc/91/48/28/573914828.db2.gz SLRNJGJJXAZFRQ-UHFFFAOYSA-N 0 0 195.226 0.286 10 0 ACAERN Nc1c[nH]nc1NC(=O)N1CCCC1 87419528 573914849 /nfs/dbraw/zinc/91/48/49/573914849.db2.gz UCLGCXRTGPHBEB-UHFFFAOYSA-N 0 0 195.226 0.620 10 0 ACAERN CN1CCN(Cc2cccnc2)C1=O 259238687 573914873 /nfs/dbraw/zinc/91/48/73/573914873.db2.gz LNBLIDRAMRPADP-UHFFFAOYSA-N 0 0 191.234 0.949 10 0 ACAERN CCOCC(=O)Nc1n[nH]c(C)c1N 87419271 573914881 /nfs/dbraw/zinc/91/48/81/573914881.db2.gz UTMRIZALXMHNKQ-UHFFFAOYSA-N 0 0 198.226 0.275 10 0 ACAERN CC(C)N1[C@@H](O)C(=O)OCC1(C)C 238185549 573914883 /nfs/dbraw/zinc/91/48/83/573914883.db2.gz IMDKFVAFTZYDFY-ZETCQYMHSA-N 0 0 187.239 0.351 10 0 ACAERN COC(=O)[C@@H]1CC(=O)C[C@@H](C(C)C)N1 215488617 573914890 /nfs/dbraw/zinc/91/48/90/573914890.db2.gz DFOSFDWMBAASKT-IUCAKERBSA-N 0 0 199.250 0.505 10 0 ACAERN Cc1cn(CCC(N)=O)cn1 80858753 573914893 /nfs/dbraw/zinc/91/48/93/573914893.db2.gz OPSVPIHWQCOFQI-UHFFFAOYSA-N 0 0 153.185 0.067 10 0 ACAERN Cc1ncc2n1C[C@@H](CC(=O)[O-])[NH2+]C2 76636436 573914899 /nfs/dbraw/zinc/91/48/99/573914899.db2.gz IPIWPFZAEITHCC-SSDOTTSWSA-N 0 0 195.222 0.138 10 0 ACAERN NCC(F)(F)[C@H]1CCCS1(=O)=O 257897183 573914991 /nfs/dbraw/zinc/91/49/91/573914991.db2.gz VHYUOARHTMZEOX-RXMQYKEDSA-N 0 0 199.222 0.158 10 0 ACAERN CC[C@H](C)[C@@H](O)OC 197133663 573914998 /nfs/dbraw/zinc/91/49/98/573914998.db2.gz SRAUEMVQWROXGO-WDSKDSINSA-N 0 0 118.176 0.997 10 0 ACAERN CC1(C)OC[C@H]([C@H](O)c2cocn2)O1 238184176 573914999 /nfs/dbraw/zinc/91/49/99/573914999.db2.gz RZOOFRLRXJRFDF-HTQZYQBOSA-N 0 0 199.206 0.860 10 0 ACAERN CSCc1ncnc(N)n1 84736785 573915019 /nfs/dbraw/zinc/91/50/19/573915019.db2.gz VWRWAKQYOGBTPE-UHFFFAOYSA-N 0 0 156.214 0.317 10 0 ACAERN Cc1[nH]nc(NC(=O)N(C)C)c1N 87419586 573915040 /nfs/dbraw/zinc/91/50/40/573915040.db2.gz HFCGCWQSZQCPJA-UHFFFAOYSA-N 0 0 183.215 0.394 10 0 ACAERN Nc1c[nH]nc1NC(=O)c1ccoc1 87419076 573915044 /nfs/dbraw/zinc/91/50/44/573915044.db2.gz VVQGIMYHPFGYFT-UHFFFAOYSA-N 0 0 192.178 0.837 10 0 ACAERN CCNC(=O)Nc1c(N)c(C)nn1C 87419599 573915052 /nfs/dbraw/zinc/91/50/52/573915052.db2.gz GUOUPTPAMOZCBA-UHFFFAOYSA-N 0 0 197.242 0.452 10 0 ACAERN CCNC(=O)Nc1n[nH]cc1N 87419543 573915079 /nfs/dbraw/zinc/91/50/79/573915079.db2.gz QNGOWJNFEMSYRS-UHFFFAOYSA-N 0 0 169.188 0.133 10 0 ACAERN CN(C)C(=O)Nc1n[nH]cc1N 87419546 573915091 /nfs/dbraw/zinc/91/50/91/573915091.db2.gz BDYRAVAGUZXNEQ-UHFFFAOYSA-N 0 0 169.188 0.085 10 0 ACAERN Nc1c(Cl)cnn1-c1ccncn1 87418992 573915096 /nfs/dbraw/zinc/91/50/96/573915096.db2.gz CDPKMTPJOHIULJ-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN CC(C)NC(=O)c1ccnc(N)n1 257897643 573915116 /nfs/dbraw/zinc/91/51/16/573915116.db2.gz KBYQGXHFJSWZEP-UHFFFAOYSA-N 0 0 180.211 0.197 10 0 ACAERN Nc1nnc(C[C@@H]2CCCCO2)o1 87419698 573915130 /nfs/dbraw/zinc/91/51/30/573915130.db2.gz NWHYOWUNUTZYID-LURJTMIESA-N 0 0 183.211 0.763 10 0 ACAERN O=C1NNC[C@H](c2ccccc2)O1 257898086 573915156 /nfs/dbraw/zinc/91/51/56/573915156.db2.gz OMLSBUGEIMCEIX-MRVPVSSYSA-N 0 0 178.191 0.972 10 0 ACAERN CCCCNC(=O)Nc1n[nH]cc1N 87419523 573915167 /nfs/dbraw/zinc/91/51/67/573915167.db2.gz CRMHQCOLFGMWGA-UHFFFAOYSA-N 0 0 197.242 0.914 10 0 ACAERN CC(=O)[C@@]1(Cl)CCO[C@@]1(C)O 238184767 573915197 /nfs/dbraw/zinc/91/51/97/573915197.db2.gz DQQPIVMGLYTPDS-RQJHMYQMSA-N 0 0 178.615 0.682 10 0 ACAERN Nc1ccccc1[C@H]1C[NH2+]CCO1 197127329 573915198 /nfs/dbraw/zinc/91/51/98/573915198.db2.gz MQCBHKDCVAOXIS-SNVBAGLBSA-N 0 0 178.235 0.930 10 0 ACAERN Cn1ncc(-c2ccco2)c(N)c1=O 257897464 573915235 /nfs/dbraw/zinc/91/52/35/573915235.db2.gz HLBBGASWZYWQLJ-UHFFFAOYSA-N 0 0 191.190 0.623 10 0 ACAERN CC(C)(O)[C@@H]1CC/C(=C\CO)CO1 238184922 573915236 /nfs/dbraw/zinc/91/52/36/573915236.db2.gz SWNWPZHHUSGVHT-QRJSTWQJSA-N 0 0 186.251 0.855 10 0 ACAERN O=C(C[C@@H]1CCCCO1)NC1COC1 87419810 573915243 /nfs/dbraw/zinc/91/52/43/573915243.db2.gz NNGDJIUQCWTVFZ-VIFPVBQESA-N 0 0 199.250 0.461 10 0 ACAERN CC(C)OC(C)(CO)CO 238185380 573915252 /nfs/dbraw/zinc/91/52/52/573915252.db2.gz GDTSYDAYOZWRHX-UHFFFAOYSA-N 0 0 148.202 0.155 10 0 ACAERN CCC(=O)Nc1n[nH]c(C)c1N 87419297 573915254 /nfs/dbraw/zinc/91/52/54/573915254.db2.gz XAZOKLYOMDZLKH-UHFFFAOYSA-N 0 0 168.200 0.649 10 0 ACAERN O=C([O-])c1coc([C@@H]2CC[NH2+]C2)n1 257898031 573915255 /nfs/dbraw/zinc/91/52/55/573915255.db2.gz OKHUESPPQPVOKA-RXMQYKEDSA-N 0 0 182.179 0.450 10 0 ACAERN CCOc1ncnc2c1CNC2 258457067 573915257 /nfs/dbraw/zinc/91/52/57/573915257.db2.gz GPCCNGUZUNCFTC-UHFFFAOYSA-N 0 0 165.196 0.479 10 0 ACAERN CON(C)C(=O)CN(C)CC(F)F 308462604 573915260 /nfs/dbraw/zinc/91/52/60/573915260.db2.gz IAHDLZFGHPIGII-UHFFFAOYSA-N 0 0 196.197 0.203 10 0 ACAERN COC(=O)Nc1n[nH]c(C)c1N 87419583 573915263 /nfs/dbraw/zinc/91/52/63/573915263.db2.gz BMCZZGJSBFZMNG-UHFFFAOYSA-N 0 0 170.172 0.479 10 0 ACAERN CCOC(=O)Nc1n[nH]cc1N 87419541 573915268 /nfs/dbraw/zinc/91/52/68/573915268.db2.gz KSJUWPBNDQMMOS-UHFFFAOYSA-N 0 0 170.172 0.560 10 0 ACAERN OC[C@@H]1Oc2ccc(F)cc2O1 258181121 573915285 /nfs/dbraw/zinc/91/52/85/573915285.db2.gz MRQDNBBNSIDYPO-MRVPVSSYSA-N 0 0 170.139 0.915 10 0 ACAERN CSCC(=O)Nc1n[nH]cc1N 87419007 573915289 /nfs/dbraw/zinc/91/52/89/573915289.db2.gz VALKNOVAUCULDR-UHFFFAOYSA-N 0 0 186.240 0.293 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Nc1n[nH]cc1N 87419015 573915297 /nfs/dbraw/zinc/91/52/97/573915297.db2.gz MYDRRYAWMPBKQS-WHFBIAKZSA-N 0 0 180.211 0.586 10 0 ACAERN O=C([O-])c1c[nH]c(C[NH2+]C2CC2)n1 257897400 573915308 /nfs/dbraw/zinc/91/53/08/573915308.db2.gz NMTAOEPJOGMBQO-UHFFFAOYSA-N 0 0 181.195 0.360 10 0 ACAERN [O-]c1cnn(C[C@H]2CCCC[NH2+]2)c1 257897316 573915318 /nfs/dbraw/zinc/91/53/18/573915318.db2.gz HIQIJXVGIMBIQA-MRVPVSSYSA-N 0 0 181.239 0.731 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Nc1c(N)cnn1C 87419161 573915319 /nfs/dbraw/zinc/91/53/19/573915319.db2.gz GBGBKZJCCNHBBP-WDSKDSINSA-N 0 0 194.238 0.597 10 0 ACAERN Cc1[nH]nc(NC(=O)NC2CC2)c1N 87419585 573915326 /nfs/dbraw/zinc/91/53/26/573915326.db2.gz ZRPKEUQRQKDERW-UHFFFAOYSA-N 0 0 195.226 0.584 10 0 ACAERN CC1C[C@H](O)C(O)(C(C)C)[C@@H](O)C1 238184730 573915335 /nfs/dbraw/zinc/91/53/35/573915335.db2.gz RWKDVCRWJVGZOD-ZNHWEVIXSA-N 0 0 188.267 0.525 10 0 ACAERN C[C@@H]1CO[C@@]2(C)C=CC(=O)N12 145050969 573915341 /nfs/dbraw/zinc/91/53/41/573915341.db2.gz KCNFWWNHNHOFJL-SVRRBLITSA-N 0 0 153.181 0.520 10 0 ACAERN CC1(C)O[C@H](C(C)(C)O)CC1=O 238184842 573915366 /nfs/dbraw/zinc/91/53/66/573915366.db2.gz XRDPSRLKIDJCPF-ZETCQYMHSA-N 0 0 172.224 0.894 10 0 ACAERN CCN(CC)C(=O)Nc1n[nH]cc1N 87419524 573915380 /nfs/dbraw/zinc/91/53/80/573915380.db2.gz LXZKSMQWTNNLEU-UHFFFAOYSA-N 0 0 197.242 0.866 10 0 ACAERN CN1CC[C@H](CCO)C(F)(F)C1 257898122 573915396 /nfs/dbraw/zinc/91/53/96/573915396.db2.gz ONIVMGMHWWBJRC-SSDOTTSWSA-N 0 0 179.210 0.956 10 0 ACAERN Nc1c[nH]nc1NC(=O)[C@H]1CCCO1 87419073 573915413 /nfs/dbraw/zinc/91/54/13/573915413.db2.gz DHACIQMERTWRAH-ZCFIWIBFSA-N 0 0 196.210 0.109 10 0 ACAERN Nc1c[nH]nc1NC(=O)CC1CC1 87419145 573915426 /nfs/dbraw/zinc/91/54/26/573915426.db2.gz XUYJBUCULIIESQ-UHFFFAOYSA-N 0 0 180.211 0.731 10 0 ACAERN CC1(C)OC[C@H](c2cc(=O)[nH]cn2)O1 238184618 573915441 /nfs/dbraw/zinc/91/54/41/573915441.db2.gz NVAFYECOCCGGGE-SSDOTTSWSA-N 0 0 196.206 0.594 10 0 ACAERN Nc1n[nH]c(C[C@@H]2CCCCO2)n1 87419696 573915451 /nfs/dbraw/zinc/91/54/51/573915451.db2.gz ZCLRRRVWMUCHSH-LURJTMIESA-N 0 0 182.227 0.499 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1[NH2+]Cc1cccnc1 259236041 573915468 /nfs/dbraw/zinc/91/54/68/573915468.db2.gz LGVXRUWXBWRHMF-DTWKUNHWSA-N 0 0 192.218 0.644 10 0 ACAERN CCCNC(=O)Nc1c(N)cnn1C 87419551 573915472 /nfs/dbraw/zinc/91/54/72/573915472.db2.gz GRJDSBUIHNMSQA-UHFFFAOYSA-N 0 0 197.242 0.534 10 0 ACAERN Cc1cnc(N2CCOCC2)o1 257897314 573915485 /nfs/dbraw/zinc/91/54/85/573915485.db2.gz NLCHUXXBYCBKLA-UHFFFAOYSA-N 0 0 168.196 0.820 10 0 ACAERN CC(C)(O)[C@@H](O)/C=C/CCO 238184478 573915487 /nfs/dbraw/zinc/91/54/87/573915487.db2.gz SIVJLTHOECLLRO-MZTFZBDOSA-N 0 0 160.213 0.057 10 0 ACAERN CC(=O)C[C@@H]1CCOC[C@H]1O 259235940 573915488 /nfs/dbraw/zinc/91/54/88/573915488.db2.gz KJPYLAMXJBWNTG-JGVFFNPUSA-N 0 0 158.197 0.363 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@@H]1[C@@H](C)O 238185074 573915514 /nfs/dbraw/zinc/91/55/14/573915514.db2.gz FYUVEMKIJVPJKT-DSYKOEDSSA-N 0 0 157.213 0.138 10 0 ACAERN O=C1CCNN1Cc1ccc(O)cc1 257898191 573915545 /nfs/dbraw/zinc/91/55/45/573915545.db2.gz YHZZIORTSLJRCW-UHFFFAOYSA-N 0 0 192.218 0.629 10 0 ACAERN CC[C@H](CCO)OC 80915198 573915558 /nfs/dbraw/zinc/91/55/58/573915558.db2.gz GAMDXQSXPWOUOG-ZCFIWIBFSA-N 0 0 118.176 0.794 10 0 ACAERN COC(=O)Cc1c(N)c(C)nn1C 222621679 573915588 /nfs/dbraw/zinc/91/55/88/573915588.db2.gz DZIAZSWHEVEYOC-UHFFFAOYSA-N 0 0 183.211 0.026 10 0 ACAERN NCc1nnc(C[C@@H]2CCCCO2)o1 87420052 573915606 /nfs/dbraw/zinc/91/56/06/573915606.db2.gz JWARAQYWCDJWRJ-ZETCQYMHSA-N 0 0 197.238 0.640 10 0 ACAERN COC(=O)[C@@H](CO)c1ccncc1 258457411 573915630 /nfs/dbraw/zinc/91/56/30/573915630.db2.gz XRELXRARHXVBEP-QMMMGPOBSA-N 0 0 181.191 0.331 10 0 ACAERN CC(C)C(=O)Nc1c(N)cnn1C 87419224 573915631 /nfs/dbraw/zinc/91/56/31/573915631.db2.gz JWLHUUBEJKDISX-UHFFFAOYSA-N 0 0 182.227 0.597 10 0 ACAERN C[Si](C)(C)NC(=O)NC(N)=O 197127325 573915632 /nfs/dbraw/zinc/91/56/32/573915632.db2.gz RMIOSMLVWTUOBG-UHFFFAOYSA-N 0 0 175.264 0.199 10 0 ACAERN [NH3+]CCCn1[n-]c2c(c1=O)CCOC2 257901527 573926511 /nfs/dbraw/zinc/92/65/11/573926511.db2.gz YVMSKMDECMJNFX-UHFFFAOYSA-N 0 0 197.238 0.010 10 0 ACAERN OCc1nc([C@@H]2CCSC2)no1 257947975 573926513 /nfs/dbraw/zinc/92/65/13/573926513.db2.gz INQFIPVRNVTSPG-RXMQYKEDSA-N 0 0 186.236 0.782 10 0 ACAERN CN(C)C(=O)/C=C1\CCCN1C 23358746 573926575 /nfs/dbraw/zinc/92/65/75/573926575.db2.gz OPIRDNGIDZPWML-BQYQJAHWSA-N 0 0 168.240 0.684 10 0 ACAERN O=C1CCN(C2CC=CC2)C(=O)C1 123086462 573926584 /nfs/dbraw/zinc/92/65/84/573926584.db2.gz OVMVRKWXFFBDPF-UHFFFAOYSA-N 0 0 179.219 0.897 10 0 ACAERN CN[C@H](C)c1nncc(C)n1 258459065 573926602 /nfs/dbraw/zinc/92/66/02/573926602.db2.gz GWTVELRLPSQOPF-ZCFIWIBFSA-N 0 0 152.201 0.460 10 0 ACAERN CC1(C)[NH2+][C@H](C(=O)[O-])C2CC1C2 258522648 573926622 /nfs/dbraw/zinc/92/66/22/573926622.db2.gz MJKKVCWSDPGBLB-AHXFUIDQSA-N 0 0 169.224 0.848 10 0 ACAERN CC(C)Sc1c(N)c(=O)c1=O 238187405 573926624 /nfs/dbraw/zinc/92/66/24/573926624.db2.gz GXJXTFPSPGJEBR-UHFFFAOYSA-N 0 0 171.221 0.365 10 0 ACAERN CC(C)[C@H]1CC(=O)[C@]2(C)O[C@@H]2[C@@H]1O 238188019 573926656 /nfs/dbraw/zinc/92/66/56/573926656.db2.gz GXYHAPNICNDDHQ-QQRDMOCMSA-N 0 0 184.235 0.750 10 0 ACAERN CCNC(C)=CC(=O)OCCOC 215009376 573926671 /nfs/dbraw/zinc/92/66/71/573926671.db2.gz XUDJFADTKGUHAV-FPLPWBNLSA-N 0 0 187.239 0.689 10 0 ACAERN CO[C@@H](CN(C)N)C1CC1 258458948 573926714 /nfs/dbraw/zinc/92/67/14/573926714.db2.gz GUNXWLMSFHVHTK-ZETCQYMHSA-N 0 0 144.218 0.217 10 0 ACAERN CC(C)[C@@H]1N=C2C=CNC(=O)N2C1=O 238188226 573926716 /nfs/dbraw/zinc/92/67/16/573926716.db2.gz DYRMNCDUFGCAFI-ZETCQYMHSA-N 0 0 193.206 0.489 10 0 ACAERN CC[C@@](C)(Cl)C(=O)NC(N)=O 205835123 573926725 /nfs/dbraw/zinc/92/67/25/573926725.db2.gz WWIIPXVZFFKPOC-ZCFIWIBFSA-N 0 0 178.619 0.589 10 0 ACAERN CC[C@@H](CC(N)=S)NC=O 84889109 573926757 /nfs/dbraw/zinc/92/67/57/573926757.db2.gz WGVIRKIJEMPCCO-YFKPBYRVSA-N 0 0 160.242 0.187 10 0 ACAERN COCCOC(=O)c1cc[nH]c1 215477406 573926784 /nfs/dbraw/zinc/92/67/84/573926784.db2.gz CSCQZGXFGMOEQJ-UHFFFAOYSA-N 0 0 169.180 0.818 10 0 ACAERN Cn1nc(N)c2c1CC[C@@H]2F 258520926 573926849 /nfs/dbraw/zinc/92/68/49/573926849.db2.gz MELMRJYJAUGAKE-BYPYZUCNSA-N 0 0 155.176 0.959 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cscn1 84889249 573926850 /nfs/dbraw/zinc/92/68/50/573926850.db2.gz XYHSDRJIIJWPPJ-RXMQYKEDSA-N 0 0 198.247 0.850 10 0 ACAERN Cc1nc(=O)[nH]c(C)c1CO 258182833 573926876 /nfs/dbraw/zinc/92/68/76/573926876.db2.gz ZPGVLPYHNVXHPC-UHFFFAOYSA-N 0 0 154.169 0.291 10 0 ACAERN CCOC[C@H](C)NC(=O)CC(C)=O 44727501 573926930 /nfs/dbraw/zinc/92/69/30/573926930.db2.gz ATWLKNBJZUBPEV-ZETCQYMHSA-N 0 0 187.239 0.507 10 0 ACAERN Cn1ccnc1CC[C@@H]1COC[C@H]1O 687967681 573926946 /nfs/dbraw/zinc/92/69/46/573926946.db2.gz UCUNWPQAWVPKCB-RKDXNWHRSA-N 0 0 196.250 0.360 10 0 ACAERN COC(OC)C(=O)c1cnc(C)n1C 308464658 573926995 /nfs/dbraw/zinc/92/69/95/573926995.db2.gz HLGUZPCYPGQYNE-UHFFFAOYSA-N 0 0 198.222 0.530 10 0 ACAERN CC(=O)CNC(=O)c1cccnc1 84889199 573926997 /nfs/dbraw/zinc/92/69/97/573926997.db2.gz UZGZESGIRAPRFT-UHFFFAOYSA-N 0 0 178.191 0.400 10 0 ACAERN Cc1cnnc(NCCC(N)=O)c1 235808630 573927004 /nfs/dbraw/zinc/92/70/04/573927004.db2.gz WJBDKNTXEIYTRS-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN Cc1nccnc1N(CCO)C1CC1 214484916 573927036 /nfs/dbraw/zinc/92/70/36/573927036.db2.gz DICBQNWOLABIEN-UHFFFAOYSA-N 0 0 193.250 0.746 10 0 ACAERN CO[C@H](C(C)C)[C@H](C(=O)[O-])[NH+](C)C 238391538 573927049 /nfs/dbraw/zinc/92/70/49/573927049.db2.gz ZZIUJDKLLUTLGE-HTQZYQBOSA-N 0 0 189.255 0.672 10 0 ACAERN C[C@H]1CCC[C@@]1(O)C(N)=O 84902389 573927076 /nfs/dbraw/zinc/92/70/76/573927076.db2.gz RRDRVABIGFQXRF-FSPLSTOPSA-N 0 0 143.186 0.023 10 0 ACAERN O=CNCCOC1CCCC1 84889086 573927088 /nfs/dbraw/zinc/92/70/88/573927088.db2.gz BTZGCWXSQIIVCV-UHFFFAOYSA-N 0 0 157.213 0.692 10 0 ACAERN COC(=O)[C@@]1(N)CC12CCOCC2 215480819 573934572 /nfs/dbraw/zinc/93/45/72/573934572.db2.gz PKTFGNYWRPXTQX-VIFPVBQESA-N 0 0 185.223 0.057 10 0 ACAERN CC(C)n1ncnc1[C@@H]1COC[C@@H]1O 687968040 573934615 /nfs/dbraw/zinc/93/46/15/573934615.db2.gz WSMBDCJRHSZWLW-SFYZADRCSA-N 0 0 197.238 0.334 10 0 ACAERN CCO[C@H](C)[C@H](O)c1ncnn1CC 308465852 573934624 /nfs/dbraw/zinc/93/46/24/573934624.db2.gz HUTTWQBDMMLBMJ-SFYZADRCSA-N 0 0 199.254 0.756 10 0 ACAERN C[N@@H+]1C[C@@H](C(F)(F)F)C[C@H]1C(=O)[O-] 257905391 573934653 /nfs/dbraw/zinc/93/46/53/573934653.db2.gz ZKZDAGQJOCQRIL-WHFBIAKZSA-N 0 0 197.156 0.954 10 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ACAERN CN1C[C@@H]2CCCC[N@@H+]2[C@@H](C(=O)[O-])C1 257909359 573933914 /nfs/dbraw/zinc/93/39/14/573933914.db2.gz WTBOYBGJLULCLW-DTWKUNHWSA-N 0 0 198.266 0.240 10 0 ACAERN O=C([O-])[C@@H]1CCC2(CC2)[NH2+]C1 258460270 573933921 /nfs/dbraw/zinc/93/39/21/573933921.db2.gz GYKJBGKEDKFIAT-ZCFIWIBFSA-N 0 0 155.197 0.603 10 0 ACAERN COC[C@]1(C2CC2)C(N)=NC(=O)N1C 87502576 573933940 /nfs/dbraw/zinc/93/39/40/573933940.db2.gz YMGOHORHELHQEF-VIFPVBQESA-N 0 0 197.238 0.204 10 0 ACAERN CCCC[NH2+][C@@H](C)c1nnn[n-]1 44923341 573933943 /nfs/dbraw/zinc/93/39/43/573933943.db2.gz YZQLXCLAIRVSAQ-LURJTMIESA-N 0 0 169.232 0.650 10 0 ACAERN COC[C@@H]1O[C@@H](CCO)C[C@H]1OC 216071528 573933945 /nfs/dbraw/zinc/93/39/45/573933945.db2.gz VDRNEMKSYFOAPX-YIZRAAEISA-N 0 0 190.239 0.188 10 0 ACAERN C[NH2+][C@](COC)(C(=O)[O-])C(C)C 87494908 573933949 /nfs/dbraw/zinc/93/39/49/573933949.db2.gz AUBVYDAJJRBQRY-QMMMGPOBSA-N 0 0 175.228 0.332 10 0 ACAERN COC[C@]1(C2CC2)COC(N)=N1 87500496 573933972 /nfs/dbraw/zinc/93/39/72/573933972.db2.gz GTSFYRGDTJLOID-MRVPVSSYSA-N 0 0 170.212 0.127 10 0 ACAERN CC1=Nc2nnnn2N=C(C)C1 103559609 573933999 /nfs/dbraw/zinc/93/39/99/573933999.db2.gz WCZKZDCMQKWNEO-UHFFFAOYSA-N 0 0 164.172 0.393 10 0 ACAERN CN(C=O)c1ccccc1C(N)=S 87503002 573934001 /nfs/dbraw/zinc/93/40/01/573934001.db2.gz WSTDBJFUAIKVRZ-UHFFFAOYSA-N 0 0 194.259 0.913 10 0 ACAERN CCCCC[C@H]1N[C@H](C)C(=O)NC1=O 308465466 573934021 /nfs/dbraw/zinc/93/40/21/573934021.db2.gz FZTMXWDUHHJXQN-HTQZYQBOSA-N 0 0 198.266 0.570 10 0 ACAERN C[C@]1(C(F)(F)F)[C@@H]([NH3+])[C@@H]1C(=O)[O-] 257905166 573934053 /nfs/dbraw/zinc/93/40/53/573934053.db2.gz POZPWKFXBKUAQR-HFDJDUASSA-N 0 0 183.129 0.597 10 0 ACAERN COC[C@@]1(C2CC2)C[C@H](O)CCO1 87499280 573934084 /nfs/dbraw/zinc/93/40/84/573934084.db2.gz ZUKZRYUBOROYSR-NXEZZACHSA-N 0 0 186.251 0.953 10 0 ACAERN CC1(C)O[C@H]2COCC(=O)[C@@H]2O1 238196637 573934087 /nfs/dbraw/zinc/93/40/87/573934087.db2.gz GRABMQVWOGGRRO-BQBZGAKWSA-N 0 0 172.180 0.106 10 0 ACAERN CCCN(C)C(=O)[C@H](C)C(N)=S 44835225 573934116 /nfs/dbraw/zinc/93/41/16/573934116.db2.gz NMNPLRUGZYFTJS-ZCFIWIBFSA-N 0 0 188.296 0.777 10 0 ACAERN CCO[C@H]1C[C@H]1C(=O)COC 690076610 573934127 /nfs/dbraw/zinc/93/41/27/573934127.db2.gz OQNURMUUEMBLIA-XPUUQOCRSA-N 0 0 158.197 0.627 10 0 ACAERN CC(C)[C@H](C)CN1C[C@H](O)CC1=O 81121523 573934174 /nfs/dbraw/zinc/93/41/74/573934174.db2.gz ZYLJKHRCNGHHGP-RKDXNWHRSA-N 0 0 185.267 0.872 10 0 ACAERN CC(C)[C@@H](C(=O)N(C)C)C(N)=S 44832889 573934193 /nfs/dbraw/zinc/93/41/93/573934193.db2.gz KPRGEYLJUHXOGZ-ZCFIWIBFSA-N 0 0 188.296 0.633 10 0 ACAERN OC[C@@H](O)OCc1ccccc1 81175093 573934199 /nfs/dbraw/zinc/93/41/99/573934199.db2.gz JWJYNHQBVXPCMK-VIFPVBQESA-N 0 0 168.192 0.514 10 0 ACAERN CN[C@@H](C)c1nc(C[C@H](C)OC)no1 127734234 573934203 /nfs/dbraw/zinc/93/42/03/573934203.db2.gz JZLRVEUDRSFLHV-BQBZGAKWSA-N 0 0 199.254 0.927 10 0 ACAERN C[C@@H](C(=O)NCC1CC1)C(N)=S 44828993 573934204 /nfs/dbraw/zinc/93/42/04/573934204.db2.gz NEJAGJQNJNIKTA-RXMQYKEDSA-N 0 0 186.280 0.435 10 0 ACAERN C[C@H]1CCO[C@@H]1c1nnc(N)o1 123108595 573934214 /nfs/dbraw/zinc/93/42/14/573934214.db2.gz VUIIJXHPNXFCOL-WHFBIAKZSA-N 0 0 169.184 0.749 10 0 ACAERN CC(C)[C@@H](C)CN1C[C@H](O)CC1=O 81121521 573934241 /nfs/dbraw/zinc/93/42/41/573934241.db2.gz ZYLJKHRCNGHHGP-DTWKUNHWSA-N 0 0 185.267 0.872 10 0 ACAERN CN1C[C@@H](C(=O)[O-])[N@H+]2CCCC[C@@H]2C1 257909356 573934250 /nfs/dbraw/zinc/93/42/50/573934250.db2.gz WTBOYBGJLULCLW-BDAKNGLRSA-N 0 0 198.266 0.240 10 0 ACAERN Cc1cc(C[C@@H]2COC[C@@H]2O)n(C)n1 687967979 573934259 /nfs/dbraw/zinc/93/42/59/573934259.db2.gz WEVCNEIQBDLCHL-SCZZXKLOSA-N 0 0 196.250 0.278 10 0 ACAERN CC(C)C(=O)N[C@@H](O)C(F)(F)F 238196187 573934274 /nfs/dbraw/zinc/93/42/74/573934274.db2.gz OWAOHQANKSKZFL-YFKPBYRVSA-N 0 0 185.145 0.639 10 0 ACAERN C[C@@]1(c2ccccc2N)CNC(=O)N1 257905343 573934303 /nfs/dbraw/zinc/93/43/03/573934303.db2.gz ZJMKBABSENEVOQ-JTQLQIEISA-N 0 0 191.234 0.797 10 0 ACAERN C[C@H]([NH2+][C@@H](C)C1CC1)c1nnn[n-]1 44922852 573934316 /nfs/dbraw/zinc/93/43/16/573934316.db2.gz JBNFSUWNBQPXMP-WDSKDSINSA-N 0 0 181.243 0.649 10 0 ACAERN CC(C)[C@@](C)(O)[C@@]1(O)CCC1=O 238196504 573934327 /nfs/dbraw/zinc/93/43/27/573934327.db2.gz ZGVLWFYEDYLRFF-RKDXNWHRSA-N 0 0 172.224 0.487 10 0 ACAERN COc1cccc([C@H](O)CCO)c1N 257905375 573934339 /nfs/dbraw/zinc/93/43/39/573934339.db2.gz ZKNQKJKGFJSFCR-MRVPVSSYSA-N 0 0 197.234 0.693 10 0 ACAERN CC1CC(C(N)=O)C1 81137587 573934359 /nfs/dbraw/zinc/93/43/59/573934359.db2.gz ZFKAZZDYIJHRGX-UHFFFAOYSA-N 0 0 113.160 0.518 10 0 ACAERN CC(C)[C@@H](C)[NH2+][C@H](C)c1nnn[n-]1 44888452 573934392 /nfs/dbraw/zinc/93/43/92/573934392.db2.gz ZJJBSFNNKHFIEL-RNFRBKRXSA-N 0 0 183.259 0.895 10 0 ACAERN CCCOC1=CC(=O)NC1 81137931 573934415 /nfs/dbraw/zinc/93/44/15/573934415.db2.gz NROOGCXNKXPLOJ-UHFFFAOYSA-N 0 0 141.170 0.427 10 0 ACAERN CC1=C(C)C[C@@H](C(N)=O)OC1 238196646 573934444 /nfs/dbraw/zinc/93/44/44/573934444.db2.gz VGCXYWHALKUVCE-ZETCQYMHSA-N 0 0 155.197 0.597 10 0 ACAERN CC[N@H+](CCN/C=C\C(=O)[O-])C1CC1 308465698 573934478 /nfs/dbraw/zinc/93/44/78/573934478.db2.gz GQJXXUISNFCNOC-WAYWQWQTSA-N 0 0 198.266 0.659 10 0 ACAERN COC(=O)[C@@H](N)[C@@H]1CCCS1 215480612 573934491 /nfs/dbraw/zinc/93/44/91/573934491.db2.gz KSRZNXLEHFFQRI-WDSKDSINSA-N 0 0 175.253 0.382 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCO[C@H]1C 308465651 573934503 /nfs/dbraw/zinc/93/45/03/573934503.db2.gz GJQSUFJJRNHXMU-ATBIPZOJSA-N 0 0 199.250 0.688 10 0 ACAERN CCCCC[C@H]1N[C@@H](C)C(=O)NC1=O 308465467 573934507 /nfs/dbraw/zinc/93/45/07/573934507.db2.gz FZTMXWDUHHJXQN-JGVFFNPUSA-N 0 0 198.266 0.570 10 0 ACAERN CC(C)N(C)C(=N)NC#N 238198003 573938033 /nfs/dbraw/zinc/93/80/33/573938033.db2.gz ASAWLJXSTUREME-UHFFFAOYSA-N 0 0 140.190 0.332 10 0 ACAERN O=C([C@H]1CC=CCC1)N1CC(CO)C1 84986481 573938046 /nfs/dbraw/zinc/93/80/46/573938046.db2.gz MIKKWALWWVEWNB-JTQLQIEISA-N 0 0 195.262 0.793 10 0 ACAERN c1nsc(SC2C[NH2+]C2)n1 87516199 573937342 /nfs/dbraw/zinc/93/73/42/573937342.db2.gz GJCAPLRZLLHPBN-UHFFFAOYSA-N 0 0 173.266 0.602 10 0 ACAERN CCn1c(=O)c(N)c(CC(C)C)n1C 87521416 573937352 /nfs/dbraw/zinc/93/73/52/573937352.db2.gz YQDPKBKYAJSPKG-UHFFFAOYSA-N 0 0 197.282 0.987 10 0 ACAERN CC(C)NC(=O)N1CC(CO)C1 84987581 573937356 /nfs/dbraw/zinc/93/73/56/573937356.db2.gz ZGFGEPASFPFALO-UHFFFAOYSA-N 0 0 172.228 0.029 10 0 ACAERN CNC(=O)[C@H](N)c1sccc1C 259021642 573937367 /nfs/dbraw/zinc/93/73/67/573937367.db2.gz IUZVQCJBPOGHLU-ZCFIWIBFSA-N 0 0 184.264 0.802 10 0 ACAERN CN(CC(F)F)c1cnc(N)cn1 123139365 573937398 /nfs/dbraw/zinc/93/73/98/573937398.db2.gz WTQCTCONZSBJQB-UHFFFAOYSA-N 0 0 188.181 0.760 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]Cc1ccno1 308468584 573937470 /nfs/dbraw/zinc/93/74/70/573937470.db2.gz NRUQKNQCEOLCPF-DAXSKMNVSA-N 0 0 196.206 0.795 10 0 ACAERN CC(C)COC(=O)N1CC(CO)C1 84987577 573937491 /nfs/dbraw/zinc/93/74/91/573937491.db2.gz JIIATJQHIBJIGK-UHFFFAOYSA-N 0 0 187.239 0.703 10 0 ACAERN OCC1C[NH+]([C@H]2CCCC[C@@H]2O)C1 84989253 573937504 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585365135 573941766 /nfs/dbraw/zinc/94/17/66/573941766.db2.gz ISEPJLGIBUITLO-UHFFFAOYSA-N 0 0 184.239 0.844 10 0 ACAERN O[C@H]1COC[C@H]1c1cncs1 687949336 573941774 /nfs/dbraw/zinc/94/17/74/573941774.db2.gz JOWKFABRVRGJIR-RITPCOANSA-N 0 0 171.221 0.618 10 0 ACAERN OCc1cc(-c2cnccn2)on1 87547546 573941775 /nfs/dbraw/zinc/94/17/75/573941775.db2.gz PPHYECWKNMMKFL-UHFFFAOYSA-N 0 0 177.163 0.624 10 0 ACAERN CC1(C)O[C@@H]2C(=O)C[C@@H](CO)[C@@H]2O1 238201573 573941776 /nfs/dbraw/zinc/94/17/76/573941776.db2.gz ZLZGVUUQABCZTH-APQOSEDMSA-N 0 0 186.207 0.088 10 0 ACAERN CC[C@@H]1CC(=O)N(CCC(C)=O)O1 257907516 573946147 /nfs/dbraw/zinc/94/61/47/573946147.db2.gz PTWZZQUHAMVBRU-MRVPVSSYSA-N 0 0 185.223 0.908 10 0 ACAERN Cc1[nH]c(-c2ccn(C)n2)nc1O 235837165 573946176 /nfs/dbraw/zinc/94/61/76/573946176.db2.gz JTWSNLYLPWMLII-UHFFFAOYSA-N 0 0 178.195 0.824 10 0 ACAERN NC[C@@H](CC(=O)[O-])[NH+]1CCCCC1 257907638 573946201 /nfs/dbraw/zinc/94/62/01/573946201.db2.gz PWZDLARVOGHIHV-MRVPVSSYSA-N 0 0 186.255 0.274 10 0 ACAERN NC(=O)[C@H](O)C/C=C/c1ccccc1 238555464 573946234 /nfs/dbraw/zinc/94/62/34/573946234.db2.gz JCQLNIAXRQYIII-LJJSCBMDSA-N 0 0 191.230 0.936 10 0 ACAERN C[C@]1(c2nc(C=O)n[nH]2)CCCOC1 258186600 573946254 /nfs/dbraw/zinc/94/62/54/573946254.db2.gz VMBJPAXWFXLIHU-VIFPVBQESA-N 0 0 195.222 0.685 10 0 ACAERN Cn1ncnc1CC(=O)C1(C)CC1 87549009 573946259 /nfs/dbraw/zinc/94/62/59/573946259.db2.gz NBMAJRHPKZLMEN-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN COCCc1nc(C)c(F)c(N)n1 85005311 573946299 /nfs/dbraw/zinc/94/62/99/573946299.db2.gz DZECFILHUFMSEZ-UHFFFAOYSA-N 0 0 185.202 0.695 10 0 ACAERN COC[C@@H](O)C1(C)CC1 87550348 573946317 /nfs/dbraw/zinc/94/63/17/573946317.db2.gz BMQHAWAJRQOLPX-ZCFIWIBFSA-N 0 0 130.187 0.794 10 0 ACAERN COCC[C@H](C)[NH2+]CC(=O)[O-] 45018994 573946333 /nfs/dbraw/zinc/94/63/33/573946333.db2.gz XYVITOYBVONZHN-LURJTMIESA-N 0 0 161.201 0.086 10 0 ACAERN Cc1c(-c2cc(N)ncn2)cnn1C 235836755 573946337 /nfs/dbraw/zinc/94/63/37/573946337.db2.gz MZPUTDBPTBMDRO-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN COc1c(O)cc(C(=O)CN)cc1F 258185546 573946371 /nfs/dbraw/zinc/94/63/71/573946371.db2.gz RCTXHBPTLZBOJL-UHFFFAOYSA-N 0 0 199.181 0.681 10 0 ACAERN CON(C)[C@@H]1CC[C@H]1O 725237078 573946460 /nfs/dbraw/zinc/94/64/60/573946460.db2.gz VMCXWFNRWLBQBV-PHDIDXHHSA-N 0 0 131.175 0.003 10 0 ACAERN CN1C(=O)CNc2ccc(N)cc21 259247042 573946493 /nfs/dbraw/zinc/94/64/93/573946493.db2.gz NMQWWVFZONYYJZ-UHFFFAOYSA-N 0 0 177.207 0.657 10 0 ACAERN CC1(C)CCC[C@H]([C@@H](O)CO)C1=O 238215316 573946496 /nfs/dbraw/zinc/94/64/96/573946496.db2.gz XVQANYQPLZPJFN-SFYZADRCSA-N 0 0 186.251 0.735 10 0 ACAERN CCOC(=O)[C@H](ON)C(C)C 216281119 573946527 /nfs/dbraw/zinc/94/65/27/573946527.db2.gz OWDUGQLOXUSVPD-ZCFIWIBFSA-N 0 0 161.201 0.464 10 0 ACAERN Cc1nccnc1[C@@]1(C)COC(=N)N1 235826005 573946566 /nfs/dbraw/zinc/94/65/66/573946566.db2.gz KSQPHGHVXLCVNY-SECBINFHSA-N 0 0 192.222 0.345 10 0 ACAERN C[C@H]1CC[C@H](N(C)C=O)CO1 402381809 573946582 /nfs/dbraw/zinc/94/65/82/573946582.db2.gz NDASHRXZJUOHBE-YUMQZZPRSA-N 0 0 157.213 0.642 10 0 ACAERN Cc1c(C[C@]2(O)CCOC2)cnn1C 689875483 573946659 /nfs/dbraw/zinc/94/66/59/573946659.db2.gz MQQFPMLYQDUDSC-SNVBAGLBSA-N 0 0 196.250 0.422 10 0 ACAERN CC[C@@H](C)Cn1nnc2c1CCNC2 85004735 573946682 /nfs/dbraw/zinc/94/66/82/573946682.db2.gz ZPNDSELXUBHKIR-MRVPVSSYSA-N 0 0 194.282 0.970 10 0 ACAERN NN[C@H](N)c1coc2ccccc12 259587203 573946686 /nfs/dbraw/zinc/94/66/86/573946686.db2.gz WKVMWENLXHQCNA-VIFPVBQESA-N 0 0 177.207 0.853 10 0 ACAERN O=C1OC[C@H]2CCC[C@@H]2N1CCO 257913995 573947611 /nfs/dbraw/zinc/94/76/11/573947611.db2.gz QQXFRFKLKKWHSU-SFYZADRCSA-N 0 0 185.223 0.600 10 0 ACAERN CC1(C)[C@@H](C(N)=O)C[C@@H]1CC(N)=O 238204179 573947643 /nfs/dbraw/zinc/94/76/43/573947643.db2.gz KZWYEVJEFYYGEO-PHDIDXHHSA-N 0 0 184.239 0.009 10 0 ACAERN CCNC(=O)NOCC 104081070 573947649 /nfs/dbraw/zinc/94/76/49/573947649.db2.gz WCFNNLVHHHHTHK-UHFFFAOYSA-N 0 0 132.163 0.257 10 0 ACAERN C[C@@H](O)CN(C)C(=O)C1C[C@@H]2C[C@@H]2C1 87565097 573947663 /nfs/dbraw/zinc/94/76/63/573947663.db2.gz XKNPQPDGFWCJPF-HNJRMYHASA-N 0 0 197.278 0.872 10 0 ACAERN C[C@H]1N=C(CC2CC2)NC1=O 235672820 573947669 /nfs/dbraw/zinc/94/76/69/573947669.db2.gz SCEUNBLUQVMDNI-RXMQYKEDSA-N 0 0 152.197 0.703 10 0 ACAERN CCCNC(=O)NOC 104083702 573947710 /nfs/dbraw/zinc/94/77/10/573947710.db2.gz LVDLVOLLVSCABQ-UHFFFAOYSA-N 0 0 132.163 0.257 10 0 ACAERN O=C([O-])Cc1cnn([C@@H]2CCC[NH2+]2)c1 257907749 573947740 /nfs/dbraw/zinc/94/77/40/573947740.db2.gz ZSWIGWKDZPYEQJ-MRVPVSSYSA-N 0 0 195.222 0.392 10 0 ACAERN Nc1cc(=O)[nH]c(-c2cncs2)n1 87572271 573947746 /nfs/dbraw/zinc/94/77/46/573947746.db2.gz ILWYYLPOEALXPS-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN C[C@H](C[N@@H+]1CCC[C@@H]1CO)C(=O)[O-] 42433099 573947757 /nfs/dbraw/zinc/94/77/57/573947757.db2.gz KYCMZWQOCVFQIM-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN CC(C)CCn1nnc2c1CCNC2 85004564 573947760 /nfs/dbraw/zinc/94/77/60/573947760.db2.gz UYWONYLCBRZJSN-UHFFFAOYSA-N 0 0 194.282 0.970 10 0 ACAERN CC[C@H](C)n1nnc2c1CCNC2 85004578 573947767 /nfs/dbraw/zinc/94/77/67/573947767.db2.gz JISDWOJJCQEWDP-ZETCQYMHSA-N 0 0 180.255 0.895 10 0 ACAERN CC1(C)CCC[C@H]([C@H](O)CO)C1=O 238215342 573947772 /nfs/dbraw/zinc/94/77/72/573947772.db2.gz XVQANYQPLZPJFN-HTQZYQBOSA-N 0 0 186.251 0.735 10 0 ACAERN C[C@@H](O)CN1C(=O)CC2(CCC2)N1C 257914777 573947784 /nfs/dbraw/zinc/94/77/84/573947784.db2.gz XKXFWFXQLCAJRC-MRVPVSSYSA-N 0 0 198.266 0.369 10 0 ACAERN CCC(=O)N1C(=S)NC(=O)[C@@H]1C 238206156 573947822 /nfs/dbraw/zinc/94/78/22/573947822.db2.gz OABXOGZWUQTSEB-BYPYZUCNSA-N 0 0 186.236 0.028 10 0 ACAERN COC[C@H](C)n1nnc2c1CCNC2 85004568 573947844 /nfs/dbraw/zinc/94/78/44/573947844.db2.gz VLWJLGNMEZCDQG-ZETCQYMHSA-N 0 0 196.254 0.131 10 0 ACAERN N[C@H](c1cnccn1)c1cncs1 87573865 573947853 /nfs/dbraw/zinc/94/78/53/573947853.db2.gz ZOLCJNKAFGEINY-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN NC(=O)CCCCn1cnc(CO)c1 308471915 573947917 /nfs/dbraw/zinc/94/79/17/573947917.db2.gz JPTAFVGGTLJOHP-UHFFFAOYSA-N 0 0 197.238 0.031 10 0 ACAERN CCC(=O)NCc1cnc(C)cn1 81559504 573947927 /nfs/dbraw/zinc/94/79/27/573947927.db2.gz ORSBVMDPUBNDJY-UHFFFAOYSA-N 0 0 179.223 0.811 10 0 ACAERN CO[C@@H]1CCC[C@@H]1NS(C)(=O)=O 81570386 573947948 /nfs/dbraw/zinc/94/79/48/573947948.db2.gz YEERCVYQKJXJMS-NKWVEPMBSA-N 0 0 193.268 0.103 10 0 ACAERN CC(=O)[C@H](C)N1CCn2cnnc2C1 81550928 573947963 /nfs/dbraw/zinc/94/79/63/573947963.db2.gz RURPEQLFJCWDGP-ZETCQYMHSA-N 0 0 194.238 0.071 10 0 ACAERN Cc1nnn(C2CC2)c1C=O 258522809 573947964 /nfs/dbraw/zinc/94/79/64/573947964.db2.gz MLQRPWSVPMCWIW-UHFFFAOYSA-N 0 0 151.169 0.734 10 0 ACAERN CCCCn1nnc2c1CCNC2 85004562 573947985 /nfs/dbraw/zinc/94/79/85/573947985.db2.gz HXFDMQTXEMUWMV-UHFFFAOYSA-N 0 0 180.255 0.724 10 0 ACAERN CC1=C(C)[C@@]2(C)C(=O)NC(=O)N[C@@H]12 238204105 573948012 /nfs/dbraw/zinc/94/80/12/573948012.db2.gz BHDXNKQOIJEEJI-IMTBSYHQSA-N 0 0 180.207 0.551 10 0 ACAERN CC(=O)[C@H](N)c1ccncc1CO 238204405 573948035 /nfs/dbraw/zinc/94/80/35/573948035.db2.gz FOWDEBKLUMPNFB-VIFPVBQESA-N 0 0 180.207 0.163 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C2(CCCCC2)CO1 257914694 573948041 /nfs/dbraw/zinc/94/80/41/573948041.db2.gz XJJDAJQJLYXKRT-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN CCC[C@@](C)([NH2+]CCN)C(=O)[O-] 42429451 573948047 /nfs/dbraw/zinc/94/80/47/573948047.db2.gz QXCBTQFQNVKWOJ-MRVPVSSYSA-N 0 0 174.244 0.178 10 0 ACAERN CC(C)Cn1ncc(CCO)c1N 257907895 573948049 /nfs/dbraw/zinc/94/80/49/573948049.db2.gz IAPYLXCJLKEEGI-UHFFFAOYSA-N 0 0 183.255 0.656 10 0 ACAERN CC(C)[C@@]1(O)CC=C(CO)[C@@H](O)C1 238206110 573948054 /nfs/dbraw/zinc/94/80/54/573948054.db2.gz GNBOXCBYXQBJQZ-VHSXEESVSA-N 0 0 186.251 0.447 10 0 ACAERN CCCn1nnc2c1CCNC2 85004586 573948058 /nfs/dbraw/zinc/94/80/58/573948058.db2.gz XHVGXUKWBGWXLI-UHFFFAOYSA-N 0 0 166.228 0.334 10 0 ACAERN CC1(C)CCCC[C@]1(O)C(=O)CO 238205086 573948123 /nfs/dbraw/zinc/94/81/23/573948123.db2.gz ADFVEHFUXWNZJW-JTQLQIEISA-N 0 0 186.251 0.879 10 0 ACAERN OCc1cnc2ncc(Cl)cn12 257907709 573948131 /nfs/dbraw/zinc/94/81/31/573948131.db2.gz PXQAAIPIWJNEEQ-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN CCC(=O)N1CCC[C@@H]1O 238205269 573948140 /nfs/dbraw/zinc/94/81/40/573948140.db2.gz KWJQQWYRZSLQAZ-ZETCQYMHSA-N 0 0 143.186 0.337 10 0 ACAERN Cc1[nH]c(=O)nc2c1CCOC2 258522826 573948147 /nfs/dbraw/zinc/94/81/47/573948147.db2.gz MLUGXVCVJCDZFE-UHFFFAOYSA-N 0 0 166.180 0.563 10 0 ACAERN CC(C)Cc1cnnc(CN)n1 258522898 573948202 /nfs/dbraw/zinc/94/82/02/573948202.db2.gz MOGMSQPQZDWBOH-UHFFFAOYSA-N 0 0 166.228 0.529 10 0 ACAERN Cn1cc([C@H](O)c2cncs2)cn1 87573698 573948221 /nfs/dbraw/zinc/94/82/21/573948221.db2.gz AOCNECARKFEYOM-QMMMGPOBSA-N 0 0 195.247 0.958 10 0 ACAERN Cc1nccnc1-c1cnnc(N)n1 235834794 573948249 /nfs/dbraw/zinc/94/82/49/573948249.db2.gz VUZPWLDKVLJFEK-UHFFFAOYSA-N 0 0 188.194 0.219 10 0 ACAERN C[C@H]1CC(=O)N(c2ncc[nH]2)C1=O 110490719 573948255 /nfs/dbraw/zinc/94/82/55/573948255.db2.gz DXCGRRXORKCQKM-YFKPBYRVSA-N 0 0 179.179 0.309 10 0 ACAERN O=c1cc(O)nc(CC2CC2)[nH]1 87580526 573951846 /nfs/dbraw/zinc/95/18/46/573951846.db2.gz QGMXUEZBWGMBSX-UHFFFAOYSA-N 0 0 166.180 0.428 10 0 ACAERN OCCCOC1CCC(O)CC1 127672393 573951847 /nfs/dbraw/zinc/95/18/47/573951847.db2.gz CNAFHHGCIDORSQ-UHFFFAOYSA-N 0 0 174.240 0.689 10 0 ACAERN CO[C@@H]1CCC[C@@H]1NC(C)=O 81559020 573951858 /nfs/dbraw/zinc/95/18/58/573951858.db2.gz JLTBRZFTFUFDKK-JGVFFNPUSA-N 0 0 157.213 0.690 10 0 ACAERN C[C@H]1N=C([C@@]2(C)CCCCO2)NC1=O 235674597 573951861 /nfs/dbraw/zinc/95/18/61/573951861.db2.gz ROUVSQPTTVGXPM-GMSGAONNSA-N 0 0 196.250 0.862 10 0 ACAERN CC1(C)[C@H](CO)CC(=O)N1C1CC1 259248218 573951904 /nfs/dbraw/zinc/95/19/04/573951904.db2.gz MBUKLTWMTBQLFQ-ZETCQYMHSA-N 0 0 183.251 0.768 10 0 ACAERN CCC(=O)CN1CCn2cnnc2C1 81537267 573951951 /nfs/dbraw/zinc/95/19/51/573951951.db2.gz ZCTBIRNBKGBZHO-UHFFFAOYSA-N 0 0 194.238 0.073 10 0 ACAERN C=Cc1c(OC(C)C)c(=O)c1=O 238206432 573951953 /nfs/dbraw/zinc/95/19/53/573951953.db2.gz WKYINTZTTSBYLE-UHFFFAOYSA-N 0 0 166.176 0.713 10 0 ACAERN CCNc1c(N)c(CC)nn1C 85020677 573951966 /nfs/dbraw/zinc/95/19/66/573951966.db2.gz NMOGDMYGIUACNK-UHFFFAOYSA-N 0 0 168.244 0.997 10 0 ACAERN CN(C1CCOCC1)S(C)(=O)=O 81569956 573951998 /nfs/dbraw/zinc/95/19/98/573951998.db2.gz BMFALHGMPOKZCS-UHFFFAOYSA-N 0 0 193.268 0.057 10 0 ACAERN C[C@H](C[NH2+]C[C@@H](C)N(C)C)C(=O)[O-] 45107557 573952017 /nfs/dbraw/zinc/95/20/17/573952017.db2.gz HKLIZWUMCRLSJB-HTQZYQBOSA-N 0 0 188.271 0.247 10 0 ACAERN OC[C@@H](O)c1cccc(C2(O)CC2)c1 258186822 573952032 /nfs/dbraw/zinc/95/20/32/573952032.db2.gz WZGPUJUQHHLSJS-SNVBAGLBSA-N 0 0 194.230 0.694 10 0 ACAERN CCn1ncc(CO)c1OC 258187674 573952037 /nfs/dbraw/zinc/95/20/37/573952037.db2.gz ZVANBLJHBGLGEQ-UHFFFAOYSA-N 0 0 156.185 0.404 10 0 ACAERN COC(=O)[C@H]1CCC(=O)n2ccnc21 259587296 573952071 /nfs/dbraw/zinc/95/20/71/573952071.db2.gz KWULHCZLWUZIEZ-LURJTMIESA-N 0 0 194.190 0.574 10 0 ACAERN CCCC1=C[C@H]2CCCN2[C@@H](N)N1 238207299 573952093 /nfs/dbraw/zinc/95/20/93/573952093.db2.gz QBGNNRZBXQMPQU-ZJUUUORDSA-N 0 0 181.283 0.980 10 0 ACAERN O=C1[C@@H](O)CCN1c1cccc(F)c1 259249394 573952095 /nfs/dbraw/zinc/95/20/95/573952095.db2.gz FEGASACAZIYSLC-VIFPVBQESA-N 0 0 195.193 0.923 10 0 ACAERN CC(C)S(=O)(=O)N[C@H]1C[C@@H]1C 81570808 573952128 /nfs/dbraw/zinc/95/21/28/573952128.db2.gz MYISCLJUWYRZEQ-BQBZGAKWSA-N 0 0 177.269 0.723 10 0 ACAERN C[C@H]1OCC[C@@H]1CNc1nnc(N)o1 235674846 573952154 /nfs/dbraw/zinc/95/21/54/573952154.db2.gz YQPBLSCYNRPWCD-PHDIDXHHSA-N 0 0 198.226 0.489 10 0 ACAERN Cn1nccc1[C@H](N)c1cncs1 87574130 573952171 /nfs/dbraw/zinc/95/21/71/573952171.db2.gz JGBPAQHUFQOXNP-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN Cc1nccnc1-c1ccc(N)nn1 235834396 573952251 /nfs/dbraw/zinc/95/22/51/573952251.db2.gz LLLKNNWZDZOOFE-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CC(C)[C@]1(C(=O)[O-])C[C@H]1C[NH3+] 238207563 573952554 /nfs/dbraw/zinc/95/25/54/573952554.db2.gz NPILJSZFVDDEFP-POYBYMJQSA-N 0 0 157.213 0.692 10 0 ACAERN CC(=O)N(C)C1CCOCC1 81558958 573952555 /nfs/dbraw/zinc/95/25/55/573952555.db2.gz SYYTVXKVGKOWKH-UHFFFAOYSA-N 0 0 157.213 0.644 10 0 ACAERN CC(=O)NCc1cnc(C)cn1 81559051 573952264 /nfs/dbraw/zinc/95/22/64/573952264.db2.gz SFEDHUIRKOEGDN-UHFFFAOYSA-N 0 0 165.196 0.421 10 0 ACAERN C=C(NC(=O)CC)C(=O)NC(C)C 238207748 573952270 /nfs/dbraw/zinc/95/22/70/573952270.db2.gz WIOQERSDFNTBKF-UHFFFAOYSA-N 0 0 184.239 0.551 10 0 ACAERN Nc1nc(Cc2ccco2)no1 257910839 573952302 /nfs/dbraw/zinc/95/23/02/573952302.db2.gz FIAIPVRRSARWCD-UHFFFAOYSA-N 0 0 165.152 0.836 10 0 ACAERN CON(C)S(=O)(=O)C(C)C 81567649 573952311 /nfs/dbraw/zinc/95/23/11/573952311.db2.gz ICJJWHQUJFBZBD-UHFFFAOYSA-N 0 0 167.230 0.218 10 0 ACAERN C[N@@H+]1CC[C@@H](CCO)[C@@H](F)C1 257909709 573952402 /nfs/dbraw/zinc/95/24/02/573952402.db2.gz AGRLWRNCVDIYMA-YUMQZZPRSA-N 0 0 161.220 0.659 10 0 ACAERN CCCS(=O)(=O)[C@H](CC)CO 259248824 573952421 /nfs/dbraw/zinc/95/24/21/573952421.db2.gz OURDJFHIRJTKQI-SSDOTTSWSA-N 0 0 180.269 0.582 10 0 ACAERN CO[C@H]1CCC[C@@H]1NC(C)=O 81559015 573952440 /nfs/dbraw/zinc/95/24/40/573952440.db2.gz JLTBRZFTFUFDKK-YUMQZZPRSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)[C@H]1CN(C#N)C(=O)N1 259248554 573952464 /nfs/dbraw/zinc/95/24/64/573952464.db2.gz DEIPVOQUNPSASC-ZCFIWIBFSA-N 0 0 153.185 0.517 10 0 ACAERN ONCc1c(F)c(O)cc(O)c1F 258186978 573952465 /nfs/dbraw/zinc/95/24/65/573952465.db2.gz XBJJCSSODGISIE-UHFFFAOYSA-N 0 0 191.133 0.855 10 0 ACAERN NNc1ccnc(-c2cncs2)n1 87575153 573955359 /nfs/dbraw/zinc/95/53/59/573955359.db2.gz GXMSMPRVGPBKLL-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN CNC(=N)c1cncs1 87575318 573955374 /nfs/dbraw/zinc/95/53/74/573955374.db2.gz KVXDXFPARWXLTC-UHFFFAOYSA-N 0 0 141.199 0.688 10 0 ACAERN CC1=C(CO)[C@H](O)CCC1 238210210 573955393 /nfs/dbraw/zinc/95/53/93/573955393.db2.gz ZTEPXOOXWHPHFQ-MRVPVSSYSA-N 0 0 142.198 0.840 10 0 ACAERN CCn1nc(C)c(N)c1N(C)OC 85022477 573955395 /nfs/dbraw/zinc/95/53/95/573955395.db2.gz XLEGMPUGCIVCMR-UHFFFAOYSA-N 0 0 184.243 0.791 10 0 ACAERN CCn1nc(C)c(N)c1NC[C@@H](C)O 85022428 573955416 /nfs/dbraw/zinc/95/54/16/573955416.db2.gz CZEVOARYBPLSCW-ZCFIWIBFSA-N 0 0 198.270 0.586 10 0 ACAERN N=C(c1cncs1)N1CCOCC1 87575331 573955431 /nfs/dbraw/zinc/95/54/31/573955431.db2.gz PPTLFFJVSNUFCM-UHFFFAOYSA-N 0 0 197.263 0.801 10 0 ACAERN COc1nc(N)cc(OCC(C)=O)n1 35923684 573956068 /nfs/dbraw/zinc/95/60/68/573956068.db2.gz JHQYCBQDCNUPLL-UHFFFAOYSA-N 0 0 197.194 0.035 10 0 ACAERN NC(=O)[C@]1(O)CCC[C@@H](C2CC2)C1 81648653 573955434 /nfs/dbraw/zinc/95/54/34/573955434.db2.gz UWLAMLNHRRJNOR-SCZZXKLOSA-N 0 0 183.251 0.803 10 0 ACAERN Nc1cnc2n1CCC[C@@H]2O 257911487 573955436 /nfs/dbraw/zinc/95/54/36/573955436.db2.gz AKTVPXSJYCDTIO-YFKPBYRVSA-N 0 0 153.185 0.293 10 0 ACAERN ONCc1ccc(C2=NCCO2)cc1 258189665 573955440 /nfs/dbraw/zinc/95/54/40/573955440.db2.gz XINMAZKBUXOIAX-UHFFFAOYSA-N 0 0 192.218 0.942 10 0 ACAERN COCCCNC(=O)c1cnoc1 308471849 573955459 /nfs/dbraw/zinc/95/54/59/573955459.db2.gz KTIPTVZKDSFMTK-UHFFFAOYSA-N 0 0 184.195 0.441 10 0 ACAERN C[C@H]1CC(=O)N(C[C@@H](C)CO)N1C 257911456 573955549 /nfs/dbraw/zinc/95/55/49/573955549.db2.gz QIHSBBIXJDRUQM-SFYZADRCSA-N 0 0 186.255 0.082 10 0 ACAERN CCOCCN1CCCN(N)C1=O 127695161 573955575 /nfs/dbraw/zinc/95/55/75/573955575.db2.gz RINJBCZSIOPVLD-UHFFFAOYSA-N 0 0 187.243 0.024 10 0 ACAERN CCOC(=O)N(C)[C@@H](C)C(N)=S 45146769 573955587 /nfs/dbraw/zinc/95/55/87/573955587.db2.gz MKBYIHHFSGXNCP-YFKPBYRVSA-N 0 0 190.268 0.749 10 0 ACAERN CCC1=CN2C(=O)CN=C2N=C1 257911497 573956076 /nfs/dbraw/zinc/95/60/76/573956076.db2.gz AKUKAJGNGCOCQU-UHFFFAOYSA-N 0 0 163.180 0.997 10 0 ACAERN Cc1c(N)nc(CC2CC2)[nH]c1=O 87580471 573956080 /nfs/dbraw/zinc/95/60/80/573956080.db2.gz OQKACHLKGDMKKA-UHFFFAOYSA-N 0 0 179.223 0.613 10 0 ACAERN CC[C@H](C)[C@@H](NN)[C@H](C)OC 253010144 573955648 /nfs/dbraw/zinc/95/56/48/573955648.db2.gz RDOOUIRIVPHDRP-BIIVOSGPSA-N 0 0 160.261 0.899 10 0 ACAERN OCc1ccnc(CC2CC2)n1 87583791 573955654 /nfs/dbraw/zinc/95/56/54/573955654.db2.gz GGEJMEVOOOZCIQ-UHFFFAOYSA-N 0 0 164.208 0.921 10 0 ACAERN CCc1nc(N)nc(CC2CC2)n1 87584185 573955701 /nfs/dbraw/zinc/95/57/01/573955701.db2.gz XKDFIBUIIPQXCC-UHFFFAOYSA-N 0 0 178.239 0.969 10 0 ACAERN CC(C)/C(=C/CO)CO 238210699 573955712 /nfs/dbraw/zinc/95/57/12/573955712.db2.gz JEFOAKOUOALQBO-XVNBXDOJSA-N 0 0 130.187 0.553 10 0 ACAERN Cn1cc(OCCn2cncn2)cn1 308471679 573955729 /nfs/dbraw/zinc/95/57/29/573955729.db2.gz IYPLGAASAINHFX-UHFFFAOYSA-N 0 0 193.210 0.091 10 0 ACAERN OCCN1Cc2ccccc2N1 257911566 573955741 /nfs/dbraw/zinc/95/57/41/573955741.db2.gz ASYGULSKOSPIOV-UHFFFAOYSA-N 0 0 164.208 0.821 10 0 ACAERN CCNC(=O)N(C)[C@@H](C)C(N)=S 45146789 573955782 /nfs/dbraw/zinc/95/57/82/573955782.db2.gz BGQNXBQJDSAFLC-YFKPBYRVSA-N 0 0 189.284 0.322 10 0 ACAERN [NH3+][C@H](C[C@@H](F)C1CC1)C(=O)[O-] 257911813 573955813 /nfs/dbraw/zinc/95/58/13/573955813.db2.gz APIRHZDKVNEPNY-PHDIDXHHSA-N 0 0 161.176 0.537 10 0 ACAERN FC1(F)CCN[C@@]12CCOC2 258188622 573955831 /nfs/dbraw/zinc/95/58/31/573955831.db2.gz VQXCOTMPMNWXGS-ZCFIWIBFSA-N 0 0 163.167 0.774 10 0 ACAERN CC1(C)CCC[C@@H]([C@@H](O)CO)C1=O 238208743 573955835 /nfs/dbraw/zinc/95/58/35/573955835.db2.gz XVQANYQPLZPJFN-YUMQZZPRSA-N 0 0 186.251 0.735 10 0 ACAERN CC/C(C)=C(\CO)NC(C)=O 238209178 573955841 /nfs/dbraw/zinc/95/58/41/573955841.db2.gz ZPIABSDSTGRSDP-SOFGYWHQSA-N 0 0 157.213 0.799 10 0 ACAERN C[C@H](C(N)=S)N(C)C(=O)C1CC1 45146152 573955853 /nfs/dbraw/zinc/95/58/53/573955853.db2.gz PEXWCVFXEUHQEK-RXMQYKEDSA-N 0 0 186.280 0.529 10 0 ACAERN CCc1c(O)nc(CC2CC2)[nH]c1=O 87580530 573955856 /nfs/dbraw/zinc/95/58/56/573955856.db2.gz QCXIBIOCROGWHD-UHFFFAOYSA-N 0 0 194.234 0.990 10 0 ACAERN [NH3+][C@@H](C[C@@H](F)C1CC1)C(=O)[O-] 257911814 573955859 /nfs/dbraw/zinc/95/58/59/573955859.db2.gz APIRHZDKVNEPNY-RITPCOANSA-N 0 0 161.176 0.537 10 0 ACAERN CC1(C)[C@@H](O)C[C@H]1CO 238209833 573955903 /nfs/dbraw/zinc/95/59/03/573955903.db2.gz YBEBTKHWHSAKCA-WDSKDSINSA-N 0 0 130.187 0.386 10 0 ACAERN C[NH+](C)CCc1cnncc1C(=O)[O-] 257911285 573955917 /nfs/dbraw/zinc/95/59/17/573955917.db2.gz IXZHEQJTYNFXGA-UHFFFAOYSA-N 0 0 195.222 0.279 10 0 ACAERN Cn1cnc(-c2ncccc2C=O)n1 714778556 573955940 /nfs/dbraw/zinc/95/59/40/573955940.db2.gz KIDXJSAQFJWMLO-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN CC[C@H](C)[C@H](NN)[C@H](C)OC 253010147 573955941 /nfs/dbraw/zinc/95/59/41/573955941.db2.gz RDOOUIRIVPHDRP-FXQIFTODSA-N 0 0 160.261 0.899 10 0 ACAERN CC/C(C)=C(/NC=O)C(=O)OC 238209385 573955966 /nfs/dbraw/zinc/95/59/66/573955966.db2.gz YEKGPNJUMUSOPM-VOTSOKGWSA-N 0 0 171.196 0.589 10 0 ACAERN CC(O)(O)[C@@H]1CCCC[C@@H]1O 238209357 573955990 /nfs/dbraw/zinc/95/59/90/573955990.db2.gz FARCCNSQQFWBHA-RQJHMYQMSA-N 0 0 160.213 0.238 10 0 ACAERN CC(=O)N[C@H](CO)c1ccncc1 259250614 573955992 /nfs/dbraw/zinc/95/59/92/573955992.db2.gz KQYXYUQVWZUKMQ-SECBINFHSA-N 0 0 180.207 0.251 10 0 ACAERN CC(O)(O)[C@@H]1CCCC[C@H]1O 238209372 573956040 /nfs/dbraw/zinc/95/60/40/573956040.db2.gz FARCCNSQQFWBHA-RNFRBKRXSA-N 0 0 160.213 0.238 10 0 ACAERN CC1=C(CO)[C@@H](CO)C1 238210068 573956053 /nfs/dbraw/zinc/95/60/53/573956053.db2.gz PUESTFGYLADOET-ZCFIWIBFSA-N 0 0 128.171 0.307 10 0 ACAERN CCNc1nc(N)n(C(C)C)n1 87587086 573963208 /nfs/dbraw/zinc/96/32/08/573963208.db2.gz OKGGFMIATDVLTC-UHFFFAOYSA-N 0 0 169.232 0.873 10 0 ACAERN CC[C@@H](C[C@@H](C)O)N1CCOC1=O 716873395 573963245 /nfs/dbraw/zinc/96/32/45/573963245.db2.gz QUIICOGQVQZEOF-SFYZADRCSA-N 0 0 187.239 0.988 10 0 ACAERN COC(OC)[C@@](C)(O)C1CC1 85073109 573963247 /nfs/dbraw/zinc/96/32/47/573963247.db2.gz WLTSZCDCYDNWMH-QMMMGPOBSA-N 0 0 160.213 0.766 10 0 ACAERN Cc1occc1-c1nnc(N)n1N 87588195 573963259 /nfs/dbraw/zinc/96/32/59/573963259.db2.gz SFTITMATEFQRQI-UHFFFAOYSA-N 0 0 179.183 0.143 10 0 ACAERN Cc1ccnc(-n2nc(N)nc2N)c1 87586902 573963289 /nfs/dbraw/zinc/96/32/89/573963289.db2.gz ZITLTAIVBHCIIM-UHFFFAOYSA-N 0 0 190.210 0.135 10 0 ACAERN CNc1nc(N)n(CC(C)C)n1 87587044 573963321 /nfs/dbraw/zinc/96/33/21/573963321.db2.gz WLCPSCCHZIQOML-UHFFFAOYSA-N 0 0 169.232 0.558 10 0 ACAERN CCC1(c2nnc(N)n2N)CCCC1 87588129 573963340 /nfs/dbraw/zinc/96/33/40/573963340.db2.gz TZKGVWLEFBVMCB-UHFFFAOYSA-N 0 0 195.270 0.796 10 0 ACAERN CCCC[N@H+](C)C[C@@](C)(N)C(=O)[O-] 45221851 573963341 /nfs/dbraw/zinc/96/33/41/573963341.db2.gz QCWYYXWTFYCGBB-SECBINFHSA-N 0 0 188.271 0.520 10 0 ACAERN Nc1nnc(Cc2ccsc2)n1N 87587986 573963349 /nfs/dbraw/zinc/96/33/49/573963349.db2.gz ZPZYSLKTVHXTEQ-UHFFFAOYSA-N 0 0 195.251 0.226 10 0 ACAERN Nc1nnc(CCC2CCCC2)n1N 87588088 573963366 /nfs/dbraw/zinc/96/33/66/573963366.db2.gz ZIRAHUIOYQQJCC-UHFFFAOYSA-N 0 0 195.270 0.697 10 0 ACAERN C[C@@H](F)C1(C(=O)[O-])C[NH2+]C1 257913274 573963376 /nfs/dbraw/zinc/96/33/76/573963376.db2.gz ATGBHNRGOHZAKO-SCSAIBSYSA-N 0 0 147.149 0.019 10 0 ACAERN CCCNc1nc(N)n(C)n1 87587005 573963377 /nfs/dbraw/zinc/96/33/77/573963377.db2.gz VAXPXMVLNIYRGV-UHFFFAOYSA-N 0 0 155.205 0.219 10 0 ACAERN CC[C@H](C[C@H](C)O)N1CCOC1=O 716873394 573963385 /nfs/dbraw/zinc/96/33/85/573963385.db2.gz QUIICOGQVQZEOF-JGVFFNPUSA-N 0 0 187.239 0.988 10 0 ACAERN Nc1cnnn1C1CCCC1 257913530 573963399 /nfs/dbraw/zinc/96/33/99/573963399.db2.gz AVAIXOXHVGZXJA-UHFFFAOYSA-N 0 0 152.201 0.975 10 0 ACAERN CC(C)C[N@H+](C)C[C@@](C)(N)C(=O)[O-] 45263416 573963427 /nfs/dbraw/zinc/96/34/27/573963427.db2.gz LRKQRKWXKOQCJF-SECBINFHSA-N 0 0 188.271 0.376 10 0 ACAERN C[C@H](C1CC1)n1nc(N(C)C)nc1N 87587803 573963447 /nfs/dbraw/zinc/96/34/47/573963447.db2.gz MNEDSZNIDBLTMN-ZCFIWIBFSA-N 0 0 195.270 0.897 10 0 ACAERN C[C@H](Cc1nnc(N)n1N)C(C)(C)C 87588083 573963462 /nfs/dbraw/zinc/96/34/62/573963462.db2.gz XROBBHFOGUXTEQ-ZCFIWIBFSA-N 0 0 197.286 0.799 10 0 ACAERN CC(=O)c1c([O-])[o+]nn1C(C)C 238216514 573963475 /nfs/dbraw/zinc/96/34/75/573963475.db2.gz KZNYZCIQXJMKBI-UHFFFAOYSA-O 0 0 171.176 0.451 10 0 ACAERN O=C1CC=CC=CC[C@@H]1O 238724116 573963499 /nfs/dbraw/zinc/96/34/99/573963499.db2.gz ADTKQKIOLKWUQA-ZETCQYMHSA-N 0 0 138.166 0.823 10 0 ACAERN CCN1CC[NH+]([C@@H]2C[C@H]2C(=O)[O-])CC1 259251253 573963508 /nfs/dbraw/zinc/96/35/08/573963508.db2.gz PBKSDNKZCLODEF-RKDXNWHRSA-N 0 0 198.266 0.097 10 0 ACAERN CCCC1([C@@H]2N=C(N)NC2=O)CCC1 686126561 573963520 /nfs/dbraw/zinc/96/35/20/573963520.db2.gz QKUSDIDKKUZINZ-SSDOTTSWSA-N 0 0 195.266 0.980 10 0 ACAERN CCC=C=C(CO)CO 238216469 573963527 /nfs/dbraw/zinc/96/35/27/573963527.db2.gz JAVCTNPOCINRGV-UHFFFAOYSA-N 0 0 128.171 0.463 10 0 ACAERN CN(C)C[C@](C)([NH2+]C1CC1)C(=O)[O-] 45232299 573963544 /nfs/dbraw/zinc/96/35/44/573963544.db2.gz YRZKPSOYDMZHQX-VIFPVBQESA-N 0 0 186.255 0.143 10 0 ACAERN Cc1ccc(-c2nnc(N)n2N)o1 87587954 573963640 /nfs/dbraw/zinc/96/36/40/573963640.db2.gz FSGUGSZGRASALF-UHFFFAOYSA-N 0 0 179.183 0.143 10 0 ACAERN Nc1nnc(-c2ccsc2)n1N 87588036 573963665 /nfs/dbraw/zinc/96/36/65/573963665.db2.gz AAICQBRVFUOSOX-UHFFFAOYSA-N 0 0 181.224 0.303 10 0 ACAERN COc1cccn2c(CO)nnc12 257922315 573963668 /nfs/dbraw/zinc/96/36/68/573963668.db2.gz RQNSPLGZSONPAZ-UHFFFAOYSA-N 0 0 179.179 0.230 10 0 ACAERN Cc1nc(-c2nnc(N)n2N)cs1 87588112 573963719 /nfs/dbraw/zinc/96/37/19/573963719.db2.gz HKHFHYANIFTAHB-UHFFFAOYSA-N 0 0 196.239 0.006 10 0 ACAERN Cc1ncsc1-c1nnc(N)n1N 87588151 573963733 /nfs/dbraw/zinc/96/37/33/573963733.db2.gz OSNNQKMXETVSGX-UHFFFAOYSA-N 0 0 196.239 0.006 10 0 ACAERN O=C([O-])Cc1[nH+]cc2n1CCCN2 257920928 573963734 /nfs/dbraw/zinc/96/37/34/573963734.db2.gz RLGXEAOFBQHRPT-UHFFFAOYSA-N 0 0 181.195 0.326 10 0 ACAERN O=C([O-])c1cnoc1[C@@H]1CCC[NH2+]1 257920945 573963758 /nfs/dbraw/zinc/96/37/58/573963758.db2.gz RLSSTCWESHTOKM-LURJTMIESA-N 0 0 182.179 0.797 10 0 ACAERN CC[C@@H](C)n1nc(N(C)C)nc1N 87587799 573963761 /nfs/dbraw/zinc/96/37/61/573963761.db2.gz WKXRWMOKILBLSE-ZCFIWIBFSA-N 0 0 183.259 0.897 10 0 ACAERN CC(C)[C@H](C)c1nnc(N)n1N 87588006 573963769 /nfs/dbraw/zinc/96/37/69/573963769.db2.gz JDFOLPZCENNZNN-YFKPBYRVSA-N 0 0 169.232 0.334 10 0 ACAERN [NH3+][C@H]1CC(F)(F)CC[C@H]1C(=O)[O-] 257920818 573963797 /nfs/dbraw/zinc/96/37/97/573963797.db2.gz RJSKEJGXEWLVSB-UHNVWZDZSA-N 0 0 179.166 0.834 10 0 ACAERN CCC[N@H+](C)C[C@](C)(N)C(=O)[O-] 45264262 573963801 /nfs/dbraw/zinc/96/38/01/573963801.db2.gz MPKOTNDSPGFOCT-QMMMGPOBSA-N 0 0 174.244 0.130 10 0 ACAERN CCC(C)(C)c1nnc(N)n1N 87588161 573963816 /nfs/dbraw/zinc/96/38/16/573963816.db2.gz KBUSLKAFXSFLKF-UHFFFAOYSA-N 0 0 169.232 0.262 10 0 ACAERN CCC[C@@H](C)c1nnc(N)n1N 87588136 573963832 /nfs/dbraw/zinc/96/38/32/573963832.db2.gz COSQSXLTVVRSSY-RXMQYKEDSA-N 0 0 169.232 0.478 10 0 ACAERN CCCN1C(=O)CCN1CC(C)=O 257912943 573963849 /nfs/dbraw/zinc/96/38/49/573963849.db2.gz QOTMRZDENJUBDZ-UHFFFAOYSA-N 0 0 184.239 0.435 10 0 ACAERN NO[C@@H](CCO)C1CCCC1 257913533 573963864 /nfs/dbraw/zinc/96/38/64/573963864.db2.gz AVFYUMXRYQSSKL-QMMMGPOBSA-N 0 0 159.229 0.818 10 0 ACAERN Cc1cscc1-c1nnc(N)n1N 87587971 573963923 /nfs/dbraw/zinc/96/39/23/573963923.db2.gz USOHPHXVPTZDQQ-UHFFFAOYSA-N 0 0 195.251 0.611 10 0 ACAERN CCn1nc(N2CCCC2)nc1N 87587852 573963957 /nfs/dbraw/zinc/96/39/57/573963957.db2.gz KRFNYDAMQPCYPU-UHFFFAOYSA-N 0 0 181.243 0.480 10 0 ACAERN [NH3+][C@@H]1CC(F)(F)CC[C@@H]1C(=O)[O-] 257920813 573963967 /nfs/dbraw/zinc/96/39/67/573963967.db2.gz RJSKEJGXEWLVSB-CRCLSJGQSA-N 0 0 179.166 0.834 10 0 ACAERN C[C@H]1CNC(=O)c2cccnc2O1 257913327 573963975 /nfs/dbraw/zinc/96/39/75/573963975.db2.gz BBIJUJIENSHYCS-LURJTMIESA-N 0 0 178.191 0.592 10 0 ACAERN C[C@@H](C1CC1)n1nc(N(C)C)nc1N 87587802 573963983 /nfs/dbraw/zinc/96/39/83/573963983.db2.gz MNEDSZNIDBLTMN-LURJTMIESA-N 0 0 195.270 0.897 10 0 ACAERN CCn1nc(N2CCCCC2)nc1N 87587853 573963994 /nfs/dbraw/zinc/96/39/94/573963994.db2.gz WCCUDUUQBOOWBD-UHFFFAOYSA-N 0 0 195.270 0.871 10 0 ACAERN Cn1nnnc1[C@@H]1CCCC[C@H]1O 687949674 573964032 /nfs/dbraw/zinc/96/40/32/573964032.db2.gz WPAOYDIPSHJAFB-RNFRBKRXSA-N 0 0 182.227 0.229 10 0 ACAERN CC(=O)C[C@H](O)[C@@H](O)C(C)C 238216628 573964033 /nfs/dbraw/zinc/96/40/33/573964033.db2.gz CWXXQMRCJCTCEZ-YUMQZZPRSA-N 0 0 160.213 0.343 10 0 ACAERN CC[C@@H](C)n1nc(NC)nc1N 87587143 573964005 /nfs/dbraw/zinc/96/40/05/573964005.db2.gz HEGYAPUAPWNVFO-RXMQYKEDSA-N 0 0 169.232 0.873 10 0 ACAERN CN(C)C[C@@](C)([NH2+]C1CC1)C(=O)[O-] 45232298 573964011 /nfs/dbraw/zinc/96/40/11/573964011.db2.gz YRZKPSOYDMZHQX-SECBINFHSA-N 0 0 186.255 0.143 10 0 ACAERN Cn1nnnc1[C@H]1CCCC[C@@H]1O 687949670 573964017 /nfs/dbraw/zinc/96/40/17/573964017.db2.gz WPAOYDIPSHJAFB-BQBZGAKWSA-N 0 0 182.227 0.229 10 0 ACAERN C[C@@H](C1CC1)n1nc(N)nc1N 87586895 573963201 /nfs/dbraw/zinc/96/32/01/573963201.db2.gz DVDLXYFKWOIGET-BYPYZUCNSA-N 0 0 167.216 0.414 10 0 ACAERN Cn1nccc1[C@@H](N)c1cscn1 87594398 573966149 /nfs/dbraw/zinc/96/61/49/573966149.db2.gz NMQPQLYQYCIDTF-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](C[C@H]2CCCO2)C[NH2+]1 258191398 573966163 /nfs/dbraw/zinc/96/61/63/573966163.db2.gz MSRFSSQTMPPGAJ-YIZRAAEISA-N 0 0 199.250 0.618 10 0 ACAERN CCCOCCCN1CNCC1=O 131781168 573966178 /nfs/dbraw/zinc/96/61/78/573966178.db2.gz QDZWQUVRUUDHSV-UHFFFAOYSA-N 0 0 186.255 0.192 10 0 ACAERN Cn1nnnc1[C@@H]1CCCC[C@@H]1O 687949675 573966220 /nfs/dbraw/zinc/96/62/20/573966220.db2.gz WPAOYDIPSHJAFB-RQJHMYQMSA-N 0 0 182.227 0.229 10 0 ACAERN O=C(c1cn[nH]n1)C1CC1 87598398 573965536 /nfs/dbraw/zinc/96/55/36/573965536.db2.gz QTSMQHSTJIHNFO-UHFFFAOYSA-N 0 0 137.142 0.397 10 0 ACAERN CC/C=C/C=C/[C@H](O)CO 238219355 573965561 /nfs/dbraw/zinc/96/55/61/573965561.db2.gz IKZSEGBDMQLLHK-YNAPYJBPSA-N 0 0 142.198 0.862 10 0 ACAERN CC[C@@H](C[C@H](C)O)N1CCOC1=O 716873396 573965612 /nfs/dbraw/zinc/96/56/12/573965612.db2.gz QUIICOGQVQZEOF-YUMQZZPRSA-N 0 0 187.239 0.988 10 0 ACAERN COC[C@H](C)[N@H+](C)[C@@H](C)CC(=O)[O-] 42518652 573965617 /nfs/dbraw/zinc/96/56/17/573965617.db2.gz JSCJEGGPHYCPDD-YUMQZZPRSA-N 0 0 189.255 0.816 10 0 ACAERN Nc1ncccc1C(=O)c1cn[nH]n1 87598708 573965707 /nfs/dbraw/zinc/96/57/07/573965707.db2.gz KZVNRLRROHCEIR-UHFFFAOYSA-N 0 0 189.178 0.013 10 0 ACAERN CCC(CC)[N@H+](CCO)CC(=O)[O-] 42510723 573965719 /nfs/dbraw/zinc/96/57/19/573965719.db2.gz MMCMBCPGVHHKFS-UHFFFAOYSA-N 0 0 189.255 0.554 10 0 ACAERN CC/C=C/C=C/[C@@H](O)CO 238219286 573965793 /nfs/dbraw/zinc/96/57/93/573965793.db2.gz IKZSEGBDMQLLHK-IUNRWVRJSA-N 0 0 142.198 0.862 10 0 ACAERN COc1ncccc1NC1COC1 87596977 573965800 /nfs/dbraw/zinc/96/58/00/573965800.db2.gz AHKNYQRJEOCVJS-UHFFFAOYSA-N 0 0 180.207 0.901 10 0 ACAERN OCc1nc(-c2cscn2)no1 87596383 573965813 /nfs/dbraw/zinc/96/58/13/573965813.db2.gz JAIOKXHXCWTTQJ-UHFFFAOYSA-N 0 0 183.192 0.685 10 0 ACAERN Cc1ccncc1C(=O)c1cn[nH]n1 87598619 573965817 /nfs/dbraw/zinc/96/58/17/573965817.db2.gz DUBFISQXTPFUET-UHFFFAOYSA-N 0 0 188.190 0.739 10 0 ACAERN COC[C@H](C)[N@H+](C)CCCC(=O)[O-] 42518644 573965879 /nfs/dbraw/zinc/96/58/79/573965879.db2.gz GXZDITNYNNWZTO-QMMMGPOBSA-N 0 0 189.255 0.818 10 0 ACAERN Cc1nc(N)nc(-c2cscn2)n1 87596512 573965881 /nfs/dbraw/zinc/96/58/81/573965881.db2.gz UIUYCPWTMHJBSG-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O[C@H](c1ccoc1)c1cn[nH]n1 87599242 573965960 /nfs/dbraw/zinc/96/59/60/573965960.db2.gz MTYKUDSOAQGBEE-SSDOTTSWSA-N 0 0 165.152 0.479 10 0 ACAERN CCO[C@@H]1C[C@H]1C1(O)CC1 689877474 573965965 /nfs/dbraw/zinc/96/59/65/573965965.db2.gz BLRRQBDVDVOZMP-RNFRBKRXSA-N 0 0 142.198 0.936 10 0 ACAERN NOCc1cc2c(cc1F)OCO2 258191950 573965977 /nfs/dbraw/zinc/96/59/77/573965977.db2.gz XMIOOOQASNVXIE-UHFFFAOYSA-N 0 0 185.154 0.945 10 0 ACAERN COCCN(C(N)=S)C1CC1 42518712 573965986 /nfs/dbraw/zinc/96/59/86/573965986.db2.gz MBDIRAYZGWQDOJ-UHFFFAOYSA-N 0 0 174.269 0.341 10 0 ACAERN COC[C@H](C)[N@H+](C)[C@H](C)CC(=O)[O-] 42518653 573966003 /nfs/dbraw/zinc/96/60/03/573966003.db2.gz JSCJEGGPHYCPDD-SFYZADRCSA-N 0 0 189.255 0.816 10 0 ACAERN CCCCN1CC(C)(C)NC(=O)C1=O 238219733 573966004 /nfs/dbraw/zinc/96/60/04/573966004.db2.gz WTJZECFOEZUNHE-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN CCO[C@H]1C[C@H]1C1(O)CC1 689877489 573966047 /nfs/dbraw/zinc/96/60/47/573966047.db2.gz BLRRQBDVDVOZMP-RQJHMYQMSA-N 0 0 142.198 0.936 10 0 ACAERN CCn1cc(NC2COC2)ccc1=O 87597256 573966050 /nfs/dbraw/zinc/96/60/50/573966050.db2.gz WOZQLWZYSXSTIR-UHFFFAOYSA-N 0 0 194.234 0.679 10 0 ACAERN O=C([O-])C1([NH2+]C2CCCCC2)COC1 87597792 573966272 /nfs/dbraw/zinc/96/62/72/573966272.db2.gz OYFFQOHADDRXLA-UHFFFAOYSA-N 0 0 199.250 0.762 10 0 ACAERN N[C@H](c1cncnc1)c1cscn1 87589517 573966057 /nfs/dbraw/zinc/96/60/57/573966057.db2.gz JFKKJMGHGZSBRX-MRVPVSSYSA-N 0 0 192.247 0.981 10 0 ACAERN O[C@H](c1ccsc1)c1cn[nH]n1 87599090 573966081 /nfs/dbraw/zinc/96/60/81/573966081.db2.gz KJPZWVSCEUJDKB-SSDOTTSWSA-N 0 0 181.220 0.948 10 0 ACAERN CCn1ccnc1[C@H](O)c1cn[nH]n1 87599177 573966100 /nfs/dbraw/zinc/96/61/00/573966100.db2.gz LBROIJZFAJHOPK-SSDOTTSWSA-N 0 0 193.210 0.103 10 0 ACAERN Cn1nccc1[C@H](O)c1cscn1 87589398 573966284 /nfs/dbraw/zinc/96/62/84/573966284.db2.gz UDBASTHZVCPOOC-MRVPVSSYSA-N 0 0 195.247 0.958 10 0 ACAERN CC[C@H](O)c1cn[nH]n1 87598976 573966123 /nfs/dbraw/zinc/96/61/23/573966123.db2.gz RUBSXXRWGDIHLV-YFKPBYRVSA-N 0 0 127.147 0.248 10 0 ACAERN CC(C)[C@H](O)c1nnc([C@@H](C)N)o1 238221165 573977096 /nfs/dbraw/zinc/97/70/96/573977096.db2.gz ZVJQYAUIPMWKGK-RITPCOANSA-N 0 0 185.227 0.779 10 0 ACAERN CN(C[C@@H]([NH2+]C1CC1)C(=O)[O-])C1CC1 45382978 573977143 /nfs/dbraw/zinc/97/71/43/573977143.db2.gz YQXVWWAITBUZGM-SECBINFHSA-N 0 0 198.266 0.286 10 0 ACAERN COC(=O)[C@H]1NC[C@H](C)S1 87602664 573977172 /nfs/dbraw/zinc/97/71/72/573977172.db2.gz DSXPUNHISRSEAZ-WHFBIAKZSA-N 0 0 161.226 0.210 10 0 ACAERN CCCc1ncc(C(N)=S)c(N)n1 238230091 573976406 /nfs/dbraw/zinc/97/64/06/573976406.db2.gz ALDWEFLDQWAKPG-UHFFFAOYSA-N 0 0 196.279 0.646 10 0 ACAERN CC1(C)CC[C@H]2C[C@H](CO)ON21 238220670 573976425 /nfs/dbraw/zinc/97/64/25/573976425.db2.gz YPCFKKKLLHIDIH-JGVFFNPUSA-N 0 0 171.240 0.926 10 0 ACAERN Cn1cncc1C(N)c1cncn1C 104400012 573976439 /nfs/dbraw/zinc/97/64/39/573976439.db2.gz AYQYDPVOZQYHNP-UHFFFAOYSA-N 0 0 191.238 0.202 10 0 ACAERN CN[C@H](c1cccnc1)c1cn[nH]n1 87600757 573976465 /nfs/dbraw/zinc/97/64/65/573976465.db2.gz QNWJUDDBSFDZEF-SECBINFHSA-N 0 0 189.222 0.509 10 0 ACAERN O=C([O-])/C=C1/CC[N@@H+]2CCC[C@@H]12 123282061 573976473 /nfs/dbraw/zinc/97/64/73/573976473.db2.gz XNIJCBLJKKQALF-UAPHAKCISA-N 0 0 167.208 0.866 10 0 ACAERN Cn1nnc(-c2cccc(C=O)c2)n1 104400360 573976515 /nfs/dbraw/zinc/97/65/15/573976515.db2.gz URGXMMSFJZEXDL-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN C[C@@H](O)c1cnc(-c2cn[nH]n2)s1 87601362 573976529 /nfs/dbraw/zinc/97/65/29/573976529.db2.gz XXLJAAWFSQQYOR-SCSAIBSYSA-N 0 0 196.235 0.982 10 0 ACAERN CCCCN1CC[C@@H](O)C1=O 238221659 573976549 /nfs/dbraw/zinc/97/65/49/573976549.db2.gz VWRKJAKXOYRUMM-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN Cc1ccc([C@@H](N)c2cn[nH]n2)cn1 87599728 573976588 /nfs/dbraw/zinc/97/65/88/573976588.db2.gz OVRHUBZXLOTDQE-SECBINFHSA-N 0 0 189.222 0.556 10 0 ACAERN COC(=O)Cc1cc(OC)ns1 400393627 573976668 /nfs/dbraw/zinc/97/66/68/573976668.db2.gz QDCAGQZWEFVOEB-UHFFFAOYSA-N 0 0 187.220 0.867 10 0 ACAERN CC[S@](=O)C1=C(O)CCC1 81915748 573976698 /nfs/dbraw/zinc/97/66/98/573976698.db2.gz ZYWFSTSXVSRHKP-OIBJUYFYSA-N 0 0 160.238 0.877 10 0 ACAERN CCC(=O)C[S@](=O)CC 81915782 573976776 /nfs/dbraw/zinc/97/67/76/573976776.db2.gz DNGKLEVJLBATLN-VIFPVBQESA-N 0 0 148.227 0.734 10 0 ACAERN CCC(=O)C[S@](C)=O 81918983 573976805 /nfs/dbraw/zinc/97/68/05/573976805.db2.gz KOMQZGBFNZKJNI-MRVPVSSYSA-N 0 0 134.200 0.344 10 0 ACAERN CC[S@@](=O)C1=C(O)CCC1 81915745 573976811 /nfs/dbraw/zinc/97/68/11/573976811.db2.gz ZYWFSTSXVSRHKP-XCBNKYQSSA-N 0 0 160.238 0.877 10 0 ACAERN CCC1(C(C)C)C(N)=NC(=O)N=C1N 238221149 573976822 /nfs/dbraw/zinc/97/68/22/573976822.db2.gz YYPSGQFFKVYIDY-UHFFFAOYSA-N 0 0 196.254 0.887 10 0 ACAERN COC(=O)c1cc(NC=O)cn1C 104401613 573976909 /nfs/dbraw/zinc/97/69/09/573976909.db2.gz DRESPAQVNSRZPX-UHFFFAOYSA-N 0 0 182.179 0.380 10 0 ACAERN C[NH2+][C@H](CN(C)CC(C)C)C(=O)[O-] 45380685 573976933 /nfs/dbraw/zinc/97/69/33/573976933.db2.gz HJTSBYJWZVQLDS-MRVPVSSYSA-N 0 0 188.271 0.247 10 0 ACAERN CN(C)Cc1ccn(C)n1 81955108 573977008 /nfs/dbraw/zinc/97/70/08/573977008.db2.gz MJRIWYCWDHDSFC-UHFFFAOYSA-N 0 0 139.202 0.482 10 0 ACAERN CCC(CC)=C1NC(=O)C(=O)O1 238221197 573977014 /nfs/dbraw/zinc/97/70/14/573977014.db2.gz YOAZXKXHILHKFO-UHFFFAOYSA-N 0 0 169.180 0.691 10 0 ACAERN COC(=O)[C@H]1NCCCS1 87603644 573977018 /nfs/dbraw/zinc/97/70/18/573977018.db2.gz WOTVOFZVNFXAHQ-YFKPBYRVSA-N 0 0 161.226 0.212 10 0 ACAERN CC[C@@H](C)OCC[C@](C)([NH3+])C(=O)[O-] 45546142 573984024 /nfs/dbraw/zinc/98/40/24/573984024.db2.gz VBRSYNGGBCVGNY-APPZFPTMSA-N 0 0 189.255 0.994 10 0 ACAERN Cn1cc([C@@H](COC2CC2)NN)cn1 716904162 573984029 /nfs/dbraw/zinc/98/40/29/573984029.db2.gz PZGJYMYBMXRQJP-SECBINFHSA-N 0 0 196.254 0.104 10 0 ACAERN CCCCCOC[C@@H](N)C(=O)OC 45544393 573984050 /nfs/dbraw/zinc/98/40/50/573984050.db2.gz FEUAFPUVQCMIHK-MRVPVSSYSA-N 0 0 189.255 0.694 10 0 ACAERN C[C@@]1(C2CCCC2)CNC(=O)C(=O)N1 259032431 573984074 /nfs/dbraw/zinc/98/40/74/573984074.db2.gz JXBGMLMGTYCKSZ-JTQLQIEISA-N 0 0 196.250 0.181 10 0 ACAERN CC1(C)C(=O)C[C@]2(C)C[C@@](O)(CO)[C@H]12 238225264 573984114 /nfs/dbraw/zinc/98/41/14/573984114.db2.gz MDPRKUBBKMKCCI-FBIMIBRVSA-N 0 0 198.262 0.735 10 0 ACAERN CC[C@H](C)OC[C@H]([NH3+])C(=O)[O-] 45545358 573984118 /nfs/dbraw/zinc/98/41/18/573984118.db2.gz FFOSVGRMYCRXRE-WDSKDSINSA-N 0 0 161.201 0.213 10 0 ACAERN CC[C@@H](CO)C[C@H](C)O 82101654 573984182 /nfs/dbraw/zinc/98/41/82/573984182.db2.gz SGGOHJWIIUDPAE-NKWVEPMBSA-N 0 0 132.203 0.776 10 0 ACAERN CC(C)([NH3+])[C@]1(CC(=O)[O-])CCOC1 85118358 573984248 /nfs/dbraw/zinc/98/42/48/573984248.db2.gz WFVNWAYAKDCTNO-VIFPVBQESA-N 0 0 187.239 0.605 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])c1ccoc1 85113973 573984259 /nfs/dbraw/zinc/98/42/59/573984259.db2.gz QHQWJRNKIIZBES-ZETCQYMHSA-N 0 0 169.180 0.797 10 0 ACAERN CCC(=O)[C@@H](O)CC(C)=O 238225368 573984263 /nfs/dbraw/zinc/98/42/63/573984263.db2.gz WVDVIEDFZYMNAI-ZETCQYMHSA-N 0 0 144.170 0.306 10 0 ACAERN C[C@@H]([NH3+])[C@H](CC(=O)[O-])C1CC1 85116137 573984274 /nfs/dbraw/zinc/98/42/74/573984274.db2.gz BSLYRJXBTGRZKU-VDTYLAMSSA-N 0 0 157.213 0.835 10 0 ACAERN CC[S@@](=O)CCCO 82099709 573984282 /nfs/dbraw/zinc/98/42/82/573984282.db2.gz ALMVCIDGRZGJHO-QMMMGPOBSA-N 0 0 136.216 0.137 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])c1cccnc1 85115595 573984300 /nfs/dbraw/zinc/98/43/00/573984300.db2.gz PFVQHXJTLHONHD-VXNVDRBHSA-N 0 0 194.234 0.987 10 0 ACAERN Cn1nnnc1[C@@]1(C)CC[C@@H](O)C1 687950338 573984304 /nfs/dbraw/zinc/98/43/04/573984304.db2.gz ZQBIGOLBQXATIZ-SVRRBLITSA-N 0 0 182.227 0.013 10 0 ACAERN CC[C@@H](C)OC[C@H](N)C(=O)OC 45546363 573984309 /nfs/dbraw/zinc/98/43/09/573984309.db2.gz KNCDVOGJDCYAKB-RQJHMYQMSA-N 0 0 175.228 0.302 10 0 ACAERN CCCOC[C@@H]([NH2+]C1CC1)C(=O)[O-] 45543374 573984330 /nfs/dbraw/zinc/98/43/30/573984330.db2.gz UPAMJBIINIAKTA-MRVPVSSYSA-N 0 0 187.239 0.618 10 0 ACAERN CC1(C)CC[C@@H](O)[C@@](C)(O)C1=O 238224383 573984334 /nfs/dbraw/zinc/98/43/34/573984334.db2.gz MCFGLYWSHPZTPM-HZGVNTEJSA-N 0 0 172.224 0.487 10 0 ACAERN CO/C=C(/C)C(N)=O 82037987 573984348 /nfs/dbraw/zinc/98/43/48/573984348.db2.gz UKFRRTBLGCQOHJ-ARJAWSKDSA-N 0 0 115.132 0.022 10 0 ACAERN CC(C)([NH3+])[C@@]1(CC(=O)[O-])CCOC1 85118359 573984403 /nfs/dbraw/zinc/98/44/03/573984403.db2.gz WFVNWAYAKDCTNO-SECBINFHSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@@H]([NH3+])[C@@]1(CC(=O)[O-])CCCOC1 85115987 573984414 /nfs/dbraw/zinc/98/44/14/573984414.db2.gz PSILFILGPLSFCX-VXNVDRBHSA-N 0 0 187.239 0.605 10 0 ACAERN CCCOC[C@H]([NH2+]CC)C(=O)[O-] 45543361 573984427 /nfs/dbraw/zinc/98/44/27/573984427.db2.gz BCMMWIDAQQUKGR-ZETCQYMHSA-N 0 0 175.228 0.476 10 0 ACAERN CCCCCOC[C@H]([NH2+]C)C(=O)[O-] 45544372 573984434 /nfs/dbraw/zinc/98/44/34/573984434.db2.gz JFLMPDBRBUVTGL-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN CC(=O)n1oc(=O)c(C(C)C)c1N 238224842 573984437 /nfs/dbraw/zinc/98/44/37/573984437.db2.gz NHRFUKKDQKRFDH-UHFFFAOYSA-N 0 0 184.195 0.807 10 0 ACAERN CCCc1n[nH]cc1-c1noc(=O)[n-]1 238224490 573984458 /nfs/dbraw/zinc/98/44/58/573984458.db2.gz XNIVACFGQKVUHR-UHFFFAOYSA-N 0 0 194.194 0.706 10 0 ACAERN CC1(C)CC[C@@](C)(C(N)=O)O1 238224810 573984466 /nfs/dbraw/zinc/98/44/66/573984466.db2.gz PFFIVYBGFUYRRG-QMMMGPOBSA-N 0 0 157.213 0.819 10 0 ACAERN CCCCC(=O)NC(=N)NC#N 238224597 573984469 /nfs/dbraw/zinc/98/44/69/573984469.db2.gz CIVYMUIMWQBSLO-UHFFFAOYSA-N 0 0 168.200 0.298 10 0 ACAERN CC[C@@H]([NH3+])[C@H](C)CC(=O)[O-] 85117405 573984490 /nfs/dbraw/zinc/98/44/90/573984490.db2.gz SIKFPSLGLITBKD-PHDIDXHHSA-N 0 0 145.202 0.835 10 0 ACAERN [NH3+]C[C@@]1(CC(=O)[O-])CCCOCC1 85114098 573984496 /nfs/dbraw/zinc/98/44/96/573984496.db2.gz ROFLMOQRRPMXLD-VIFPVBQESA-N 0 0 187.239 0.607 10 0 ACAERN CC[C@H](C)OC[C@](C)(N)C(=O)OC 45545803 573984520 /nfs/dbraw/zinc/98/45/20/573984520.db2.gz JRMVIDSIXNGVJI-CBAPKCEASA-N 0 0 189.255 0.692 10 0 ACAERN C[C@@H]([NH3+])[C@]1(CC(=O)[O-])CCCOC1 85115981 573984521 /nfs/dbraw/zinc/98/45/21/573984521.db2.gz PSILFILGPLSFCX-APPZFPTMSA-N 0 0 187.239 0.605 10 0 ACAERN CC1=CC(C)=[NH+]C[C@H](C(=O)[O-])N1 238225478 573984525 /nfs/dbraw/zinc/98/45/25/573984525.db2.gz GBHFMULLANDHFR-SSDOTTSWSA-N 0 0 168.196 0.408 10 0 ACAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCCOC1 85115984 573984535 /nfs/dbraw/zinc/98/45/35/573984535.db2.gz PSILFILGPLSFCX-IONNQARKSA-N 0 0 187.239 0.605 10 0 ACAERN CCCCOC[C@](C)([NH2+]C)C(N)=O 45543495 573984549 /nfs/dbraw/zinc/98/45/49/573984549.db2.gz HBCDHPABPLFXCR-VIFPVBQESA-N 0 0 188.271 0.267 10 0 ACAERN COC(=O)[C@@H]1NC[C@@H](C)CS1 87604485 573984564 /nfs/dbraw/zinc/98/45/64/573984564.db2.gz YIMFHVYKNXOLJU-PHDIDXHHSA-N 0 0 175.253 0.458 10 0 ACAERN CCC[C@@](C)(CO)NO 238225795 573984566 /nfs/dbraw/zinc/98/45/66/573984566.db2.gz WASKZBSYGNBYJV-LURJTMIESA-N 0 0 133.191 0.516 10 0 ACAERN COC(=O)[C@@H]1NCC[C@@H](C)S1 87604963 573984571 /nfs/dbraw/zinc/98/45/71/573984571.db2.gz MJZUQMZXVOFQMY-PHDIDXHHSA-N 0 0 175.253 0.601 10 0 ACAERN NC(=O)[C@H]1CCCC12OCCO2 82042104 573984578 /nfs/dbraw/zinc/98/45/78/573984578.db2.gz OPJWTCKQNUOMEI-ZCFIWIBFSA-N 0 0 171.196 0.015 10 0 ACAERN CCCOC[C@](C)(N)c1noc(C)n1 127975933 573984618 /nfs/dbraw/zinc/98/46/18/573984618.db2.gz MATOEBDKALKDQO-VIFPVBQESA-N 0 0 199.254 0.979 10 0 ACAERN CCCCC[C@@]1(O)CNC1=O 238225369 573984653 /nfs/dbraw/zinc/98/46/53/573984653.db2.gz UYVQYAPWJSOHPV-MRVPVSSYSA-N 0 0 157.213 0.428 10 0 ACAERN C[C@H]([NH3+])[C@@H](CC(=O)[O-])C1CC1 85116132 573984661 /nfs/dbraw/zinc/98/46/61/573984661.db2.gz BSLYRJXBTGRZKU-CAHLUQPWSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@H]([NH3+])[C@]1(CC(=O)[O-])CCSC1 85116073 573984667 /nfs/dbraw/zinc/98/46/67/573984667.db2.gz MEAINUDRJROTHI-XPUUQOCRSA-N 0 0 189.280 0.932 10 0 ACAERN CCCCCOC[C@@H]([NH2+]C)C(=O)[O-] 45544374 573984689 /nfs/dbraw/zinc/98/46/89/573984689.db2.gz JFLMPDBRBUVTGL-MRVPVSSYSA-N 0 0 189.255 0.866 10 0 ACAERN CC[C@@H](C)OC[C@H]([NH2+]C)C(=O)[O-] 45546312 573984697 /nfs/dbraw/zinc/98/46/97/573984697.db2.gz WMLNKHZEUOLNKF-RQJHMYQMSA-N 0 0 175.228 0.474 10 0 ACAERN C[C@H](NCC(F)F)C(=O)N(C)C 42570492 573984730 /nfs/dbraw/zinc/98/47/30/573984730.db2.gz XRMNEBGWLYTYNF-YFKPBYRVSA-N 0 0 180.198 0.318 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])C1CC1 85116134 573984752 /nfs/dbraw/zinc/98/47/52/573984752.db2.gz BSLYRJXBTGRZKU-IYSWYEEDSA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)[C@H]1N[C@H](C)CCS1 87604007 573984774 /nfs/dbraw/zinc/98/47/74/573984774.db2.gz ZDJYOWRNAOGBAZ-RITPCOANSA-N 0 0 175.253 0.601 10 0 ACAERN CCCOC[C@@H]([NH2+]C(C)C)C(N)=O 45543429 573984802 /nfs/dbraw/zinc/98/48/02/573984802.db2.gz AZJXSYVNJPSOQE-MRVPVSSYSA-N 0 0 188.271 0.265 10 0 ACAERN C[C@@H](C(N)=O)c1ccccc1O 82050769 573984824 /nfs/dbraw/zinc/98/48/24/573984824.db2.gz KUTHOBXXBUZGTB-ZCFIWIBFSA-N 0 0 165.192 0.981 10 0 ACAERN COC(=O)[C@H](N)CSCC(C)C 45547856 573984826 /nfs/dbraw/zinc/98/48/26/573984826.db2.gz PQQLIZAOBQQSDX-SSDOTTSWSA-N 0 0 191.296 0.876 10 0 ACAERN CCCOC[C@@](C)([NH2+]CC)C(=O)[O-] 45543111 573984859 /nfs/dbraw/zinc/98/48/59/573984859.db2.gz SVDMMJRIQLWVTB-SECBINFHSA-N 0 0 189.255 0.866 10 0 ACAERN CC(C)([NH3+])CCS(=O)(=O)[O-] 82106065 573984876 /nfs/dbraw/zinc/98/48/76/573984876.db2.gz BUDSAHPTPHGKAY-UHFFFAOYSA-N 0 0 167.230 0.002 10 0 ACAERN CCCCOC[C@@](C)(N)C(=O)OC 45543652 573984892 /nfs/dbraw/zinc/98/48/92/573984892.db2.gz BVBGBVLGXASJQH-SECBINFHSA-N 0 0 189.255 0.694 10 0 ACAERN O=C1CCN(C(=O)c2ccccn2)C1 82075152 573984016 /nfs/dbraw/zinc/98/40/16/573984016.db2.gz XTKYVUGCCJQLIE-UHFFFAOYSA-N 0 0 190.202 0.497 10 0 ACAERN COC[C@@H](O)C1(O)CCCCC1 82099743 573985632 /nfs/dbraw/zinc/98/56/32/573985632.db2.gz IMDYKASHRXJMGJ-MRVPVSSYSA-N 0 0 174.240 0.689 10 0 ACAERN CC1=CC(C)=[NH+]C[C@@H](C(=O)[O-])N1 238225490 573985635 /nfs/dbraw/zinc/98/56/35/573985635.db2.gz GBHFMULLANDHFR-ZETCQYMHSA-N 0 0 168.196 0.408 10 0 ACAERN CCCCOCC[C@@](C)([NH3+])C(=O)[O-] 45543803 573985642 /nfs/dbraw/zinc/98/56/42/573985642.db2.gz XURAOCHFZVDZRQ-SECBINFHSA-N 0 0 189.255 0.995 10 0 ACAERN CC[C@H](C)OC[C@H](NC)C(=O)OC 45546396 573985647 /nfs/dbraw/zinc/98/56/47/573985647.db2.gz YGDFQHONFRQZFI-YUMQZZPRSA-N 0 0 189.255 0.563 10 0 ACAERN C[C@@H]1c2cnoc2[C@H](C(=O)[O-])C[N@H+]1C 74242683 573985655 /nfs/dbraw/zinc/98/56/55/573985655.db2.gz VBKMHXAQHBCCPA-IYSWYEEDSA-N 0 0 196.206 0.849 10 0 ACAERN O=C([O-])Cc1cncc([C@@H]2CC[NH2+]2)c1 104451029 573985658 /nfs/dbraw/zinc/98/56/58/573985658.db2.gz SYHMSENCJGWOBP-VIFPVBQESA-N 0 0 192.218 0.743 10 0 ACAERN C[C@H]([NH3+])C1(CC(=O)[O-])CCOCC1 85115949 573985664 /nfs/dbraw/zinc/98/56/64/573985664.db2.gz QMGJKRLJNJLAEQ-ZETCQYMHSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@@H]([NH3+])C1(CC(=O)[O-])CCOCC1 85115951 573985675 /nfs/dbraw/zinc/98/56/75/573985675.db2.gz QMGJKRLJNJLAEQ-SSDOTTSWSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@H]([NH3+])[C@]1(CC(=O)[O-])CCOC1 85116629 573985701 /nfs/dbraw/zinc/98/57/01/573985701.db2.gz RVNJWCCACWBDKU-XPUUQOCRSA-N 0 0 173.212 0.215 10 0 ACAERN Cc1cccc(OC(=O)C(N)=O)c1 82050333 573985705 /nfs/dbraw/zinc/98/57/05/573985705.db2.gz KTTMYBDRXHRICQ-UHFFFAOYSA-N 0 0 179.175 0.386 10 0 ACAERN CC[C@H](CO)C[C@H](C)O 82101651 573985713 /nfs/dbraw/zinc/98/57/13/573985713.db2.gz SGGOHJWIIUDPAE-BQBZGAKWSA-N 0 0 132.203 0.776 10 0 ACAERN Cn1nnnc1[C@@]1(C)CC[C@H](O)C1 687950339 573985719 /nfs/dbraw/zinc/98/57/19/573985719.db2.gz ZQBIGOLBQXATIZ-XPUUQOCRSA-N 0 0 182.227 0.013 10 0 ACAERN CCCCOC[C@@H](NC)C(=O)OC 45543900 573985721 /nfs/dbraw/zinc/98/57/21/573985721.db2.gz KVWITEYEOREJPA-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN CC[C@H](C)OC[C@@](C)(N)C(=O)OC 45545809 573984956 /nfs/dbraw/zinc/98/49/56/573984956.db2.gz JRMVIDSIXNGVJI-IONNQARKSA-N 0 0 189.255 0.692 10 0 ACAERN CCC=C1C[C@@H]2CCCN2[C@@H](N)N1 238225624 573984997 /nfs/dbraw/zinc/98/49/97/573984997.db2.gz XJEIZLIETVAGKZ-BBYBGLFNSA-N 0 0 181.283 0.980 10 0 ACAERN CC1(C)[C@H]2CC(=O)N[C@@H]1C2 238224515 573985009 /nfs/dbraw/zinc/98/50/09/573985009.db2.gz HPGPRQRZNDRCAC-PHDIDXHHSA-N 0 0 139.198 0.921 10 0 ACAERN CCCCOC[C@](C)([NH2+]C)C(=O)[O-] 45543632 573985013 /nfs/dbraw/zinc/98/50/13/573985013.db2.gz NMIIXZIJLMZYOU-VIFPVBQESA-N 0 0 189.255 0.866 10 0 ACAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCOC1 85116632 573985083 /nfs/dbraw/zinc/98/50/83/573985083.db2.gz RVNJWCCACWBDKU-POYBYMJQSA-N 0 0 173.212 0.215 10 0 ACAERN C[C@@H]([NH3+])[C@@]1(CC(=O)[O-])CCOC1 85116634 573985096 /nfs/dbraw/zinc/98/50/96/573985096.db2.gz RVNJWCCACWBDKU-HTRCEHHLSA-N 0 0 173.212 0.215 10 0 ACAERN CC[C@H](C)OC[C@@](C)([NH2+]C)C(=O)[O-] 45545752 573985100 /nfs/dbraw/zinc/98/51/00/573985100.db2.gz DZNGZCVODAATES-IONNQARKSA-N 0 0 189.255 0.864 10 0 ACAERN CC/C=C1/NC(=O)[C@@H]2CCCN2C1=O 238225665 573985102 /nfs/dbraw/zinc/98/51/02/573985102.db2.gz PQYSHHMIIRCKCH-IPWDFOCMSA-N 0 0 194.234 0.401 10 0 ACAERN CC[C@H](C)OC[C@@](C)([NH3+])C(=O)[O-] 45546157 573985125 /nfs/dbraw/zinc/98/51/25/573985125.db2.gz OIGHSSJHYNFQCB-POYBYMJQSA-N 0 0 175.228 0.604 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]2CCCC[C@@H]21 82107444 573985131 /nfs/dbraw/zinc/98/51/31/573985131.db2.gz KUQQAVBKLJHQJI-PRJMDXOYSA-N 0 0 169.224 0.849 10 0 ACAERN CC[C@H](C)OC[C@](C)([NH3+])C(=O)[O-] 45546153 573985133 /nfs/dbraw/zinc/98/51/33/573985133.db2.gz OIGHSSJHYNFQCB-XPUUQOCRSA-N 0 0 175.228 0.604 10 0 ACAERN CC(C)[C@H]1CC(=O)C(=O)O1 238225746 573985142 /nfs/dbraw/zinc/98/51/42/573985142.db2.gz KWPABSXZXWPQAN-ZCFIWIBFSA-N 0 0 142.154 0.527 10 0 ACAERN Cn1cc([C@H](COC2CC2)NN)cn1 716904298 573985145 /nfs/dbraw/zinc/98/51/45/573985145.db2.gz PZGJYMYBMXRQJP-VIFPVBQESA-N 0 0 196.254 0.104 10 0 ACAERN C[C@H]([NH3+])[C@H](CC(=O)[O-])C1CC1 85116136 573985174 /nfs/dbraw/zinc/98/51/74/573985174.db2.gz BSLYRJXBTGRZKU-FSPLSTOPSA-N 0 0 157.213 0.835 10 0 ACAERN CC[S@](=O)CCCO 82099711 573985175 /nfs/dbraw/zinc/98/51/75/573985175.db2.gz ALMVCIDGRZGJHO-MRVPVSSYSA-N 0 0 136.216 0.137 10 0 ACAERN CCCOC[C@@H]([NH2+]C)C(=O)[O-] 45543359 573985186 /nfs/dbraw/zinc/98/51/86/573985186.db2.gz BJISTZUORAPKHZ-ZCFIWIBFSA-N 0 0 161.201 0.086 10 0 ACAERN COC(=O)[C@H](C)NC(C)(C)C 82105407 573985220 /nfs/dbraw/zinc/98/52/20/573985220.db2.gz USVXTSDHPIYSJW-LURJTMIESA-N 0 0 159.229 0.936 10 0 ACAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCSC1 85116078 573985250 /nfs/dbraw/zinc/98/52/50/573985250.db2.gz MEAINUDRJROTHI-POYBYMJQSA-N 0 0 189.280 0.932 10 0 ACAERN C[NH2+][C@H](CSCCOC)C(=O)[O-] 45550741 573985252 /nfs/dbraw/zinc/98/52/52/573985252.db2.gz YCMSAGFYIWPOJO-ZCFIWIBFSA-N 0 0 193.268 0.039 10 0 ACAERN CCCCOC[C@@](C)([NH2+]C)C(N)=O 45543497 573985259 /nfs/dbraw/zinc/98/52/59/573985259.db2.gz HBCDHPABPLFXCR-SECBINFHSA-N 0 0 188.271 0.267 10 0 ACAERN COC[C@H]1CC[C@H](O)C1 82043609 573985262 /nfs/dbraw/zinc/98/52/62/573985262.db2.gz PMACUONYIMGOBI-BQBZGAKWSA-N 0 0 130.187 0.794 10 0 ACAERN COC(=O)/C(N)=C\C(C)C 211848541 573985264 /nfs/dbraw/zinc/98/52/64/573985264.db2.gz WXADQNKDXLAEFU-GQCTYLIASA-N 0 0 143.186 0.658 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2CCCC[C@H]12 82105334 573985268 /nfs/dbraw/zinc/98/52/68/573985268.db2.gz KUQQAVBKLJHQJI-BWZBUEFSSA-N 0 0 169.224 0.849 10 0 ACAERN CCN[C@@H](CSCC)C(=O)OC 45553519 573985286 /nfs/dbraw/zinc/98/52/86/573985286.db2.gz YWIDNXZVAAKUQA-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN COC(=O)C(C)(C)N1CCCC1=O 259257795 573985297 /nfs/dbraw/zinc/98/52/97/573985297.db2.gz MWKQMICFEXHAKM-UHFFFAOYSA-N 0 0 185.223 0.560 10 0 ACAERN C[C@@H]1CNC2(COC2)SC1 87604541 573985320 /nfs/dbraw/zinc/98/53/20/573985320.db2.gz ONVAOGJONGYLKX-ZCFIWIBFSA-N 0 0 159.254 0.685 10 0 ACAERN CCCOC[C@@](C)(N)c1noc(C)n1 127976167 573985350 /nfs/dbraw/zinc/98/53/50/573985350.db2.gz MATOEBDKALKDQO-SECBINFHSA-N 0 0 199.254 0.979 10 0 ACAERN CCCOC[C@H]([NH2+]C(C)C)C(N)=O 45543427 573985355 /nfs/dbraw/zinc/98/53/55/573985355.db2.gz AZJXSYVNJPSOQE-QMMMGPOBSA-N 0 0 188.271 0.265 10 0 ACAERN CC1(C)CNC(=O)c2nonc2C1 238225115 573985388 /nfs/dbraw/zinc/98/53/88/573985388.db2.gz LRLLUUKJSMJKHD-UHFFFAOYSA-N 0 0 181.195 0.382 10 0 ACAERN CC1(C)CC[C@@H](O)[C@@H](O)C1 238224317 573985413 /nfs/dbraw/zinc/98/54/13/573985413.db2.gz BOUYNHJCHPTFQH-RQJHMYQMSA-N 0 0 144.214 0.918 10 0 ACAERN COC[C@H]1CC[C@@H](O)C1 82043611 573985415 /nfs/dbraw/zinc/98/54/15/573985415.db2.gz PMACUONYIMGOBI-NKWVEPMBSA-N 0 0 130.187 0.794 10 0 ACAERN C[C@]1(C2CCCC2)CNC(=O)C(=O)N1 259032437 573985428 /nfs/dbraw/zinc/98/54/28/573985428.db2.gz JXBGMLMGTYCKSZ-SNVBAGLBSA-N 0 0 196.250 0.181 10 0 ACAERN CC(C)[C@H](C)n1ncc(C(N)=O)c1N 238225574 573985451 /nfs/dbraw/zinc/98/54/51/573985451.db2.gz MSVNSBPQJLMXSL-LURJTMIESA-N 0 0 196.254 0.781 10 0 ACAERN CC/C(=C/C[NH+](C)C)C(=O)[O-] 82079812 573985475 /nfs/dbraw/zinc/98/54/75/573985475.db2.gz MOKGTWIOFPWPSS-ALCCZGGFSA-N 0 0 157.213 0.969 10 0 ACAERN COC[C@@H]1CC[C@H](O)C1 82043608 573985487 /nfs/dbraw/zinc/98/54/87/573985487.db2.gz PMACUONYIMGOBI-RQJHMYQMSA-N 0 0 130.187 0.794 10 0 ACAERN CC1(C)O[C@@H]2C(=O)[C@@H]3C[C@@H]3[C@@H]2O1 238225571 573985491 /nfs/dbraw/zinc/98/54/91/573985491.db2.gz BJLSTGIMEMAWET-HETMPLHPSA-N 0 0 168.192 0.725 10 0 ACAERN Nc1snc2ncncc12 82053854 573985512 /nfs/dbraw/zinc/98/55/12/573985512.db2.gz OONFRPRNGUNPMA-UHFFFAOYSA-N 0 0 152.182 0.669 10 0 ACAERN [NH3+]C[C@H](CC(=O)[O-])[C@@H]1CCOC1 85114058 573985513 /nfs/dbraw/zinc/98/55/13/573985513.db2.gz KZSHDHRUHKSDHE-RQJHMYQMSA-N 0 0 173.212 0.073 10 0 ACAERN CCCCOC[C@H](N)C(=O)OC 45543889 573985516 /nfs/dbraw/zinc/98/55/16/573985516.db2.gz SDXPCGIFORYHCW-ZETCQYMHSA-N 0 0 175.228 0.303 10 0 ACAERN CC[C@@H](C)OC[C@H]([NH3+])C(=O)[O-] 45545356 573985526 /nfs/dbraw/zinc/98/55/26/573985526.db2.gz FFOSVGRMYCRXRE-RITPCOANSA-N 0 0 161.201 0.213 10 0 ACAERN CCCCOC[C@](C)([NH3+])C(N)=O 45543434 573985535 /nfs/dbraw/zinc/98/55/35/573985535.db2.gz FCDHGHQCFJLYSQ-QMMMGPOBSA-N 0 0 174.244 0.006 10 0 ACAERN Cc1coc(CN2CCC[C@@H](O)C2)n1 74241812 573985543 /nfs/dbraw/zinc/98/55/43/573985543.db2.gz QLGAXPWGOVCATF-SECBINFHSA-N 0 0 196.250 0.940 10 0 ACAERN CCCSC[C@H]([NH2+]C)C(=O)[O-] 45554617 573985557 /nfs/dbraw/zinc/98/55/57/573985557.db2.gz IVILZVNCZTVRCQ-LURJTMIESA-N 0 0 177.269 0.802 10 0 ACAERN CC[C@@H](C)OC[C@H](NC)C(=O)OC 45546393 573985567 /nfs/dbraw/zinc/98/55/67/573985567.db2.gz YGDFQHONFRQZFI-SFYZADRCSA-N 0 0 189.255 0.563 10 0 ACAERN CCSC[C@](C)(N)C(=O)OC 45553342 573985580 /nfs/dbraw/zinc/98/55/80/573985580.db2.gz SBHWYMULIIMCBG-ZETCQYMHSA-N 0 0 177.269 0.630 10 0 ACAERN CC(C)NCC1=CS(=O)(=O)C=N1 258195275 573985584 /nfs/dbraw/zinc/98/55/84/573985584.db2.gz NQRFPKISYFGPJY-UHFFFAOYSA-N 0 0 188.252 0.283 10 0 ACAERN CCN1C(=O)CCCNC1=O 87634709 573990877 /nfs/dbraw/zinc/99/08/77/573990877.db2.gz ZJQDEEFMFPJLOG-UHFFFAOYSA-N 0 0 156.185 0.338 10 0 ACAERN CCCN1C(=O)NCC[C@H](C)C1=O 87634692 573990926 /nfs/dbraw/zinc/99/09/26/573990926.db2.gz BLKOJZCLZVVTMQ-ZETCQYMHSA-N 0 0 184.239 0.974 10 0 ACAERN CC1(C)[C@H](CC(N)=O)C[C@@H]1C(N)=O 238233138 573990937 /nfs/dbraw/zinc/99/09/37/573990937.db2.gz KZWYEVJEFYYGEO-NTSWFWBYSA-N 0 0 184.239 0.009 10 0 ACAERN CC1(NC(=O)c2cn[nH]n2)CCCC1 82238221 573990954 /nfs/dbraw/zinc/99/09/54/573990954.db2.gz NRSNGMYTFOCYLB-UHFFFAOYSA-N 0 0 194.238 0.867 10 0 ACAERN CCCC(=O)NC1=NC(=O)CS1 238232743 573991083 /nfs/dbraw/zinc/99/10/83/573991083.db2.gz QPTGWTMEIYSOPO-UHFFFAOYSA-N 0 0 186.236 0.532 10 0 ACAERN CC1(C)COC([C@@](C)(O)CO)OC1 238232844 573991091 /nfs/dbraw/zinc/99/10/91/573991091.db2.gz WPYRNKLETVAMLT-VIFPVBQESA-N 0 0 190.239 0.129 10 0 ACAERN CC[C@@H]1NC(=O)C[C@H]1c1ccncn1 85137042 573991096 /nfs/dbraw/zinc/99/10/96/573991096.db2.gz VAEAGPAWCFXRNT-SFYZADRCSA-N 0 0 191.234 0.859 10 0 ACAERN CC1(C)NC(=O)C[C@@H]1[C@H]1CCOC1 85136584 573991100 /nfs/dbraw/zinc/99/11/00/573991100.db2.gz IIRHBLLBQZEBGV-JGVFFNPUSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1CCNC(=O)N(C2CC2)C1=O 87634687 573991122 /nfs/dbraw/zinc/99/11/22/573991122.db2.gz RPTQCADRKCWDCG-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN CC[C@H]1NC(=O)C[C@]12CCOC2 85136973 573991142 /nfs/dbraw/zinc/99/11/42/573991142.db2.gz OBDPTFNYMWNHHS-APPZFPTMSA-N 0 0 169.224 0.692 10 0 ACAERN CC[C@H]1NC(=O)C[C@@]12CCOC2 85136975 573991157 /nfs/dbraw/zinc/99/11/57/573991157.db2.gz OBDPTFNYMWNHHS-VXNVDRBHSA-N 0 0 169.224 0.692 10 0 ACAERN CCN1C(=O)NCC[C@@H](C)C1=O 87634685 573991165 /nfs/dbraw/zinc/99/11/65/573991165.db2.gz RJZBVIKDCLFORL-ZCFIWIBFSA-N 0 0 170.212 0.584 10 0 ACAERN Nc1cccc2[nH]oc(=O)c12 258465359 573991171 /nfs/dbraw/zinc/99/11/71/573991171.db2.gz HRGXIVKBWCEIGM-UHFFFAOYSA-N 0 0 150.137 0.703 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@H]1c1ccncn1 85137044 573991182 /nfs/dbraw/zinc/99/11/82/573991182.db2.gz VAEAGPAWCFXRNT-YUMQZZPRSA-N 0 0 191.234 0.859 10 0 ACAERN CCCCO[C@@H](CO)OC 238233245 573991196 /nfs/dbraw/zinc/99/11/96/573991196.db2.gz PAMMGYRMLIPMMY-ZETCQYMHSA-N 0 0 148.202 0.768 10 0 ACAERN C[C@@H]([C@@H](C)O)N1CCCCC1=O 82238442 573991218 /nfs/dbraw/zinc/99/12/18/573991218.db2.gz FKWOMMFIUUIRGH-JGVFFNPUSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCN(C)C1 82249833 573991224 /nfs/dbraw/zinc/99/12/24/573991224.db2.gz ZBRGGNOUHCHMPT-HTQZYQBOSA-N 0 0 186.255 0.095 10 0 ACAERN CC1(C)COC([C@](C)(O)CO)OC1 238232887 573991638 /nfs/dbraw/zinc/99/16/38/573991638.db2.gz WPYRNKLETVAMLT-SECBINFHSA-N 0 0 190.239 0.129 10 0 ACAERN CC1(C)C(C)(C)C1(O)CO 238233438 573991335 /nfs/dbraw/zinc/99/13/35/573991335.db2.gz AXXWCSJFURIHIG-UHFFFAOYSA-N 0 0 144.214 0.776 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@H]1c1cnn(C)c1 85137014 573991364 /nfs/dbraw/zinc/99/13/64/573991364.db2.gz AZEXFVQCCGMECP-BDAKNGLRSA-N 0 0 193.250 0.802 10 0 ACAERN COc1cncc([C@H]2COCCN2)c1 104462411 573991391 /nfs/dbraw/zinc/99/13/91/573991391.db2.gz QXMKPJLODMFRCF-SNVBAGLBSA-N 0 0 194.234 0.751 10 0 ACAERN C/C=C/C(=O)Nc1ncccn1 82255044 573991444 /nfs/dbraw/zinc/99/14/44/573991444.db2.gz QWOUBIHNMLUXGM-DUXPYHPUSA-N 0 0 163.180 0.991 10 0 ACAERN Cc1ccn2cc(C=O)nc2n1 104466418 573991457 /nfs/dbraw/zinc/99/14/57/573991457.db2.gz MHPSEFNTSOAKSZ-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN O=C1CCCNC(=O)N1C1CC1 87634712 573991458 /nfs/dbraw/zinc/99/14/58/573991458.db2.gz QPOINHURRJPOGV-UHFFFAOYSA-N 0 0 168.196 0.481 10 0 ACAERN O=c1[nH]nc2c(F)cccn12 104464708 573991484 /nfs/dbraw/zinc/99/14/84/573991484.db2.gz IIKJUAKLEKFBHX-UHFFFAOYSA-N 0 0 153.116 0.574 10 0 ACAERN CN(C)C(=O)NC(C)(C)CO 82255550 573991499 /nfs/dbraw/zinc/99/14/99/573991499.db2.gz WMVPVCFCWFDMOH-UHFFFAOYSA-N 0 0 160.217 0.029 10 0 ACAERN Clc1cccc(-n2cnnn2)n1 104464321 573991511 /nfs/dbraw/zinc/99/15/11/573991511.db2.gz HJHLXWWGRNXOPD-UHFFFAOYSA-N 0 0 181.586 0.711 10 0 ACAERN CCC1([C@@H](C)CO)OCCO1 238233697 573991515 /nfs/dbraw/zinc/99/15/15/573991515.db2.gz VVEONPXNJFQJJE-ZETCQYMHSA-N 0 0 160.213 0.768 10 0 ACAERN CC[C@@H]1NC(=O)C[C@@]12CCOC2 85136976 573991544 /nfs/dbraw/zinc/99/15/44/573991544.db2.gz OBDPTFNYMWNHHS-IONNQARKSA-N 0 0 169.224 0.692 10 0 ACAERN CCOC(=O)c1nc2c([nH]1)CCCN2 259590761 573991545 /nfs/dbraw/zinc/99/15/45/573991545.db2.gz BWZCNHLYDWHHDK-UHFFFAOYSA-N 0 0 195.222 0.945 10 0 ACAERN COC(=O)c1c(O)nc2ccccn12 259260586 573991559 /nfs/dbraw/zinc/99/15/59/573991559.db2.gz BCJJCPLWXBJYHU-UHFFFAOYSA-N 0 0 192.174 0.827 10 0 ACAERN C[C@H](O)[C@@H](C)N1CCOC1=O 82238441 573991564 /nfs/dbraw/zinc/99/15/64/573991564.db2.gz FLRSLSVKHLKOFL-RITPCOANSA-N 0 0 159.185 0.208 10 0 ACAERN CCC1([C@@H]([NH3+])C(=O)[O-])CCC1 686130036 573991567 /nfs/dbraw/zinc/99/15/67/573991567.db2.gz JJTDVJOCZWLERA-LURJTMIESA-N 0 0 157.213 0.979 10 0 ACAERN CCOC(=O)c1[nH]ccc1NC(N)=O 104465699 573991590 /nfs/dbraw/zinc/99/15/90/573991590.db2.gz NHGFTGKSZXSNNW-UHFFFAOYSA-N 0 0 197.194 0.682 10 0 ACAERN O=C(COC1CC1)NCc1ncc[nH]1 716907687 573991626 /nfs/dbraw/zinc/99/16/26/573991626.db2.gz MKWFGSRPOBDNRM-UHFFFAOYSA-N 0 0 195.222 0.205 10 0 ACAERN Nc1ccc2c(=O)o[nH]c2c1 104464866 573991628 /nfs/dbraw/zinc/99/16/28/573991628.db2.gz CPWKFARTDCIHDO-UHFFFAOYSA-N 0 0 150.137 0.703 10 0 ACAERN O=C1C[C@H]2CCOC[C@H]2O1 258465398 573995884 /nfs/dbraw/zinc/99/58/84/573995884.db2.gz HRZDANRJLRKOJI-PHDIDXHHSA-N 0 0 142.154 0.338 10 0 ACAERN CCCc1snc(N)c1C(N)=O 238235557 573995892 /nfs/dbraw/zinc/99/58/92/573995892.db2.gz DBNWCKSTMRSAAA-UHFFFAOYSA-N 0 0 185.252 0.777 10 0 ACAERN O=c1[nH]nc2nccc(Cl)n12 104472306 573995932 /nfs/dbraw/zinc/99/59/32/573995932.db2.gz NONYZCOREPVDSF-UHFFFAOYSA-N 0 0 170.559 0.483 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cnccc1C(=O)[O-] 104473116 573995946 /nfs/dbraw/zinc/99/59/46/573995946.db2.gz BPADEHSPCPEQQE-XRGYYRRGSA-N 0 0 196.206 0.160 10 0 ACAERN C[C@H]1CC(=O)N(CCC[C@@H](C)O)C1=O 45621187 573995309 /nfs/dbraw/zinc/99/53/09/573995309.db2.gz MLORKSUBACKYRB-JGVFFNPUSA-N 0 0 199.250 0.542 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cc(C(=O)[O-])ccn1 104474971 573995323 /nfs/dbraw/zinc/99/53/23/573995323.db2.gz CUWZOFPHDZLLDC-XNCJUZBTSA-N 0 0 196.206 0.160 10 0 ACAERN O=C1N=NC(Cl)N1C1CC1 104469603 573995330 /nfs/dbraw/zinc/99/53/30/573995330.db2.gz TWSIHRNXAFJGTI-UHFFFAOYSA-N 0 0 159.576 0.972 10 0 ACAERN COc1cccnc1[C@@](C)([NH3+])C(=O)[O-] 104474157 573995349 /nfs/dbraw/zinc/99/53/49/573995349.db2.gz UYPQYEWPGGTQSO-SECBINFHSA-N 0 0 196.206 0.349 10 0 ACAERN Cc1nc(N)ccc1[C@H]([NH3+])CC(=O)[O-] 104472860 573995388 /nfs/dbraw/zinc/99/53/88/573995388.db2.gz GLJQFNSUOYSMSB-SSDOTTSWSA-N 0 0 195.222 0.447 10 0 ACAERN CN(C)c1nccc(-c2ncc[nH]2)n1 104472586 573995392 /nfs/dbraw/zinc/99/53/92/573995392.db2.gz RANQXPLFLMFFSB-UHFFFAOYSA-N 0 0 189.222 0.933 10 0 ACAERN O=Cc1cnc2nc(F)ccn12 104472308 573995444 /nfs/dbraw/zinc/99/54/44/573995444.db2.gz LEXXLZZBBRSTJO-UHFFFAOYSA-N 0 0 165.127 0.681 10 0 ACAERN Cc1cnc2ncc(C=O)n2c1 104472312 573995448 /nfs/dbraw/zinc/99/54/48/573995448.db2.gz OKSKHKPXVMOLHW-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN C[C@H](CO)n1ccnc1C=O 104469090 573995454 /nfs/dbraw/zinc/99/54/54/573995454.db2.gz GZBPBEBZHQMNJW-ZCFIWIBFSA-N 0 0 154.169 0.249 10 0 ACAERN O=c1[nH]nc2ncc(C3CC3)cn12 104471651 573995481 /nfs/dbraw/zinc/99/54/81/573995481.db2.gz UUQXDCZPCBNOQH-UHFFFAOYSA-N 0 0 176.179 0.707 10 0 ACAERN CC1(C)[C@H](CCO)C[C@@H](O)[C@@]1(C)O 238234511 573995483 /nfs/dbraw/zinc/99/54/83/573995483.db2.gz DXLXEAHAYJINNU-NQMVMOMDSA-N 0 0 188.267 0.527 10 0 ACAERN Cc1ccnc([C@H]([NH3+])CO)c1C(=O)[O-] 104473104 573995487 /nfs/dbraw/zinc/99/54/87/573995487.db2.gz WNBUELDAZAKGLF-ZCFIWIBFSA-N 0 0 196.206 0.080 10 0 ACAERN CC1(C)C(CO)=CC[C@H]1CO 238234905 573995496 /nfs/dbraw/zinc/99/54/96/573995496.db2.gz DMLGHBDLIROHFE-QMMMGPOBSA-N 0 0 156.225 0.944 10 0 ACAERN CCCc1onc(N)c1C(N)=O 238234965 573995507 /nfs/dbraw/zinc/99/55/07/573995507.db2.gz GPBJBZYFQSGZRR-UHFFFAOYSA-N 0 0 169.184 0.308 10 0 ACAERN C[C@H](O)CCCN1CCOC1=O 45621010 573995518 /nfs/dbraw/zinc/99/55/18/573995518.db2.gz OTVDZZLNXHCDJZ-ZETCQYMHSA-N 0 0 173.212 0.600 10 0 ACAERN CN1C(=O)N=NC1Cl 104469584 573995538 /nfs/dbraw/zinc/99/55/38/573995538.db2.gz LPBZKSFSPGVBJQ-UHFFFAOYSA-N 0 0 133.538 0.174 10 0 ACAERN COC(=O)C(=O)N[C@@H](C)CSC 127923332 573995540 /nfs/dbraw/zinc/99/55/40/573995540.db2.gz KURJDUODQJHLLI-YFKPBYRVSA-N 0 0 191.252 0.027 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cccc(=O)[nH]1 104474015 573995555 /nfs/dbraw/zinc/99/55/55/573995555.db2.gz CCNNCXIOTYDMMC-VIFPVBQESA-N 0 0 196.206 0.436 10 0 ACAERN COc1ccc([C@H](N)C(C)=O)cc1O 104473609 573995585 /nfs/dbraw/zinc/99/55/85/573995585.db2.gz ZNLKCKUIIDDTRV-SNVBAGLBSA-N 0 0 195.218 0.990 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1cccc(C(=O)[O-])n1 104474113 573995596 /nfs/dbraw/zinc/99/55/96/573995596.db2.gz JUXAPJBDFLAUBI-SVGQVSJJSA-N 0 0 196.206 0.160 10 0 ACAERN CCCOC(=S)NNC(N)=S 238235131 573995611 /nfs/dbraw/zinc/99/56/11/573995611.db2.gz KVBMYDPOHQQDOM-UHFFFAOYSA-N 0 0 193.297 0.036 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccc(C(=O)[O-])cn1 104474085 573995613 /nfs/dbraw/zinc/99/56/13/573995613.db2.gz IWQQSTRRTMXMCU-SVGQVSJJSA-N 0 0 196.206 0.160 10 0 ACAERN CCOC(=O)[C@H](O)c1ncc(C)o1 259591088 573995637 /nfs/dbraw/zinc/99/56/37/573995637.db2.gz BZHGAHMWIUYQSU-ZCFIWIBFSA-N 0 0 185.179 0.580 10 0 ACAERN Cc1ccnc([C@@H]([NH3+])CO)c1C(=O)[O-] 104473109 573995641 /nfs/dbraw/zinc/99/56/41/573995641.db2.gz WNBUELDAZAKGLF-LURJTMIESA-N 0 0 196.206 0.080 10 0 ACAERN COc1ncc(N)cc1[C@H](N)C(C)=O 104474669 573995665 /nfs/dbraw/zinc/99/56/65/573995665.db2.gz RIRAGYIMRWPIII-MRVPVSSYSA-N 0 0 195.222 0.261 10 0 ACAERN CC(C)N1CC[C@H]([NH2+]CC(=O)[O-])C1 45651187 573995671 /nfs/dbraw/zinc/99/56/71/573995671.db2.gz OFGPQVQENJSQBA-QMMMGPOBSA-N 0 0 186.255 0.143 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccncc1C(=O)[O-] 104473119 573995714 /nfs/dbraw/zinc/99/57/14/573995714.db2.gz RBDRCZADFOMQML-XNCJUZBTSA-N 0 0 196.206 0.160 10 0 ACAERN C[C@H](O)CCCn1cccnc1=O 45620817 573995745 /nfs/dbraw/zinc/99/57/45/573995745.db2.gz HKYLSIWWJJAVPK-QMMMGPOBSA-N 0 0 182.223 0.404 10 0 ACAERN CC[C@H](C)N1C[C@@H](CO)OCC1=O 259263770 573995753 /nfs/dbraw/zinc/99/57/53/573995753.db2.gz JLFJWUPWUYQQNF-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CCC(=O)[C@H]1OC(=O)N[C@H]1C 238235107 573995761 /nfs/dbraw/zinc/99/57/61/573995761.db2.gz LVLVIYTYUZFVJF-NJGYIYPDSA-N 0 0 157.169 0.462 10 0 ACAERN COCC(=O)n1nc(C)cc1N 82256502 573995762 /nfs/dbraw/zinc/99/57/62/573995762.db2.gz WBVABPNRBDNBID-UHFFFAOYSA-N 0 0 169.184 0.060 10 0 ACAERN CC1(C)C(O)C(C)(C)C1NC(N)=O 238234086 573995771 /nfs/dbraw/zinc/99/57/71/573995771.db2.gz DCGDGTGLFXIVBA-UHFFFAOYSA-N 0 0 186.255 0.450 10 0 ACAERN Cc1cc(N)n(C(=O)C(F)(F)F)n1 82257779 573995775 /nfs/dbraw/zinc/99/57/75/573995775.db2.gz RFCOTRXBDLMDNQ-UHFFFAOYSA-N 0 0 193.128 0.976 10 0 ACAERN O=c1[nH]nc2nc(Cl)ccn12 104470962 573995801 /nfs/dbraw/zinc/99/58/01/573995801.db2.gz HDHULIHYURCOCD-UHFFFAOYSA-N 0 0 170.559 0.483 10 0 ACAERN CC1(C)C(O)C(C)(C)S1=O 238234105 573995802 /nfs/dbraw/zinc/99/58/02/573995802.db2.gz MQPVRNAHYFDHHX-UHFFFAOYSA-N 0 0 162.254 0.667 10 0 ACAERN CCONCc1cn(C)nc1C 127941784 573995876 /nfs/dbraw/zinc/99/58/76/573995876.db2.gz KJMNCZKIUSATLM-UHFFFAOYSA-N 0 0 169.228 0.770 10 0 ACAERN CC(C)(CO)n1ccnc1C=O 104468377 573995879 /nfs/dbraw/zinc/99/58/79/573995879.db2.gz VIQPBQDVLSZCKS-UHFFFAOYSA-N 0 0 168.196 0.423 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccncc1C(=O)[O-] 104478140 574001017 /nfs/dbraw/zinc/00/10/17/574001017.db2.gz RBDRCZADFOMQML-SVGQVSJJSA-N 0 0 196.206 0.160 10 0 ACAERN Nc1nc(C(=O)NC2CC2)co1 82299150 574001023 /nfs/dbraw/zinc/00/10/23/574001023.db2.gz YFMCDRUKAMWTMS-UHFFFAOYSA-N 0 0 167.168 0.149 10 0 ACAERN Cc1cc(=O)[nH]cc1[C@H]([NH3+])CC(=O)[O-] 104478810 574001028 /nfs/dbraw/zinc/00/10/28/574001028.db2.gz ANPBGKMTJCWDGD-SSDOTTSWSA-N 0 0 196.206 0.570 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@](C)([NH3+])C(=O)[O-] 104475775 574001033 /nfs/dbraw/zinc/00/10/33/574001033.db2.gz FSURANBECYALJF-VIFPVBQESA-N 0 0 196.206 0.354 10 0 ACAERN Cn1cncc1[C@@H]1CC(=O)CCO1 85182500 574001046 /nfs/dbraw/zinc/00/10/46/574001046.db2.gz WBWIUPQINMSOOI-VIFPVBQESA-N 0 0 180.207 0.841 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccc[nH]c1=O 104476651 574001049 /nfs/dbraw/zinc/00/10/49/574001049.db2.gz HGLCIPBACXEGFS-VIFPVBQESA-N 0 0 196.206 0.436 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@@H]([NH3+])CC(=O)[O-] 104477289 574001058 /nfs/dbraw/zinc/00/10/58/574001058.db2.gz AQSKFUTZVCFGGT-ZETCQYMHSA-N 0 0 196.206 0.570 10 0 ACAERN Cn1cncc1[C@H](O)C1CCOCC1 85171101 574001060 /nfs/dbraw/zinc/00/10/60/574001060.db2.gz WSMMOFNREFXHLR-SNVBAGLBSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccncc1O 104478175 574001076 /nfs/dbraw/zinc/00/10/76/574001076.db2.gz IIRUBYNFXKTXSG-VIFPVBQESA-N 0 0 196.206 0.436 10 0 ACAERN CCCNC(=O)c1ccncc1O 82298576 574001091 /nfs/dbraw/zinc/00/10/91/574001091.db2.gz QFCWIGXWIZPKJU-UHFFFAOYSA-N 0 0 180.207 0.927 10 0 ACAERN CCC[NH2+][C@H](C(=O)[O-])[C@H](C)OC 82291774 574001108 /nfs/dbraw/zinc/00/11/08/574001108.db2.gz LSNJGLKYIRONNT-BQBZGAKWSA-N 0 0 175.228 0.474 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccncc1N 104479448 574001147 /nfs/dbraw/zinc/00/11/47/574001147.db2.gz JIRVLOQTVYPFMQ-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN CC[C@@H](C)[NH2+][C@H](COC)C(=O)[O-] 82291782 574001152 /nfs/dbraw/zinc/00/11/52/574001152.db2.gz PPLHMDSAXBBJBL-RNFRBKRXSA-N 0 0 175.228 0.474 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccnc(C(=O)[O-])c1 104478160 574001153 /nfs/dbraw/zinc/00/11/53/574001153.db2.gz ODVOTCXBEUIQFO-SVGQVSJJSA-N 0 0 196.206 0.160 10 0 ACAERN CCCN(CC[NH+](C)C)C(N)=S 45709562 574001159 /nfs/dbraw/zinc/00/11/59/574001159.db2.gz JARLRCSSJZUHJR-UHFFFAOYSA-N 0 0 189.328 0.504 10 0 ACAERN C[N@H+](CCC(=O)[O-])CCc1cc[nH]c1 82291870 574001162 /nfs/dbraw/zinc/00/11/62/574001162.db2.gz ODFMJCCBWPYTCB-UHFFFAOYSA-N 0 0 196.250 0.964 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cncc(C(=O)[O-])c1 104475790 574001180 /nfs/dbraw/zinc/00/11/80/574001180.db2.gz GOCDUHSVRJOXKK-XRGYYRRGSA-N 0 0 196.206 0.160 10 0 ACAERN Cn1cncc1[C@@H](O)[C@H]1CCOC1 85171508 574001204 /nfs/dbraw/zinc/00/12/04/574001204.db2.gz GWIQSECTMPKAES-CBAPKCEASA-N 0 0 182.223 0.490 10 0 ACAERN CCOC(=O)N[C@H]1CCC(=O)NC1 82276717 574001221 /nfs/dbraw/zinc/00/12/21/574001221.db2.gz PTXLKJFJZZFAMT-LURJTMIESA-N 0 0 186.211 0.011 10 0 ACAERN Nc1cncc(NC[C@@H]2CCCO2)n1 82285549 574001236 /nfs/dbraw/zinc/00/12/36/574001236.db2.gz PVWMTVJLKNHKAN-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN Cc1ccc([C@](C)([NH3+])C(=O)[O-])cc1O 104479412 574001251 /nfs/dbraw/zinc/00/12/51/574001251.db2.gz NHOIFUNBBRGJFJ-JTQLQIEISA-N 0 0 195.218 0.959 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ncccc1N 104477105 574001262 /nfs/dbraw/zinc/00/12/62/574001262.db2.gz WFFCHONXALYHBS-VIFPVBQESA-N 0 0 195.222 0.312 10 0 ACAERN Cc1cccc2nc([C@@H](N)CO)nn12 259591592 574001269 /nfs/dbraw/zinc/00/12/69/574001269.db2.gz UZWJGUJHEAZHFZ-ZETCQYMHSA-N 0 0 192.222 0.030 10 0 ACAERN Cc1nc([C@H](N)c2cncn2C)no1 85171023 574001273 /nfs/dbraw/zinc/00/12/73/574001273.db2.gz YDNDEWJLHKNEOC-SSDOTTSWSA-N 0 0 193.210 0.160 10 0 ACAERN COc1cc([C@@H](N)C(C)=O)ccc1O 104482937 574001281 /nfs/dbraw/zinc/00/12/81/574001281.db2.gz CTVGHUBSJOLMQB-JTQLQIEISA-N 0 0 195.218 0.990 10 0 ACAERN CCNC(=O)c1c(N)c(C)nn1CC 85167249 574001294 /nfs/dbraw/zinc/00/12/94/574001294.db2.gz QUSICFHQYWUETP-UHFFFAOYSA-N 0 0 196.254 0.543 10 0 ACAERN Cc1cnc(N)c([C@@H]([NH3+])CC(=O)[O-])c1 104479442 574001308 /nfs/dbraw/zinc/00/13/08/574001308.db2.gz OWCPEYCFLLZPEE-ZETCQYMHSA-N 0 0 195.222 0.447 10 0 ACAERN Cn1cncc1[C@@H](N)c1nccs1 85170955 574001328 /nfs/dbraw/zinc/00/13/28/574001328.db2.gz GZRJNJQLTYXHMH-SSDOTTSWSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cc[nH]c(=O)c1 104477400 574001339 /nfs/dbraw/zinc/00/13/39/574001339.db2.gz UBHZNAUWFPGCDU-SECBINFHSA-N 0 0 196.206 0.436 10 0 ACAERN CCC1=C(CC)[C@@](C)(O)NC1=O 238237935 574001344 /nfs/dbraw/zinc/00/13/44/574001344.db2.gz WJTZGRGKLSSKSL-SECBINFHSA-N 0 0 169.224 0.941 10 0 ACAERN Cc1ccc(O)cc1[C@](C)([NH3+])C(=O)[O-] 104477699 574001347 /nfs/dbraw/zinc/00/13/47/574001347.db2.gz YCMQLFIGMCILSD-JTQLQIEISA-N 0 0 195.218 0.959 10 0 ACAERN CC[C@H](C)[NH2+][C@H](COC)C(=O)[O-] 82291783 574001348 /nfs/dbraw/zinc/00/13/48/574001348.db2.gz PPLHMDSAXBBJBL-NKWVEPMBSA-N 0 0 175.228 0.474 10 0 ACAERN Cn1cncc1CNc1cn[nH]c1 85168099 574001371 /nfs/dbraw/zinc/00/13/71/574001371.db2.gz RSQUCQSZQYUSRD-UHFFFAOYSA-N 0 0 177.211 0.755 10 0 ACAERN Cc1c(O)cccc1C[C@H]([NH3+])C(=O)[O-] 104477732 574001373 /nfs/dbraw/zinc/00/13/73/574001373.db2.gz RSTFQENCSTWRGD-QMMMGPOBSA-N 0 0 195.218 0.655 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(N)c(O)c1 104481896 574001387 /nfs/dbraw/zinc/00/13/87/574001387.db2.gz GFAAXSWMXPASIX-SECBINFHSA-N 0 0 196.206 0.233 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@@](C)([NH3+])C(=O)[O-] 104475778 574001400 /nfs/dbraw/zinc/00/14/00/574001400.db2.gz FSURANBECYALJF-SECBINFHSA-N 0 0 196.206 0.354 10 0 ACAERN Cn1cncc1[C@@H]1NCCS1 85168640 574001401 /nfs/dbraw/zinc/00/14/01/574001401.db2.gz NWIJAYCUSUJSFE-SSDOTTSWSA-N 0 0 169.253 0.755 10 0 ACAERN CCc1cc(C2(O)CC2)n(C)n1 85166511 574001412 /nfs/dbraw/zinc/00/14/12/574001412.db2.gz CZDJMFICQHKKST-UHFFFAOYSA-N 0 0 166.224 0.964 10 0 ACAERN Cc1cc([C@@H]([NH3+])CC(=O)[O-])c[nH]c1=O 104479608 574001420 /nfs/dbraw/zinc/00/14/20/574001420.db2.gz LMAMHPSEGVTLBA-ZETCQYMHSA-N 0 0 196.206 0.570 10 0 ACAERN Cc1cc(N)ncc1[C@@](C)([NH3+])C(=O)[O-] 104477794 574001423 /nfs/dbraw/zinc/00/14/23/574001423.db2.gz FNBLLCJZMFVPQP-SECBINFHSA-N 0 0 195.222 0.231 10 0 ACAERN C[C@@H](O)Cc1csc(CCO)n1 258198285 574001424 /nfs/dbraw/zinc/00/14/24/574001424.db2.gz SWZGVANEAKLXCA-ZCFIWIBFSA-N 0 0 187.264 0.601 10 0 ACAERN C[N@H+](CCC(=O)[O-])CCc1ccc[nH]1 82291868 574001428 /nfs/dbraw/zinc/00/14/28/574001428.db2.gz VKVFNFQYORSHJC-UHFFFAOYSA-N 0 0 196.250 0.964 10 0 ACAERN C[C@H](O)CCc1cncn1C 85169485 574001431 /nfs/dbraw/zinc/00/14/31/574001431.db2.gz RCDIUVKAOVAXPU-ZETCQYMHSA-N 0 0 154.213 0.734 10 0 ACAERN CC1=CC[C@@H]([NH3+])[C@H](C(=O)[O-])C1 238237774 574001435 /nfs/dbraw/zinc/00/14/35/574001435.db2.gz PMZQTLDRUUPBBP-RNFRBKRXSA-N 0 0 155.197 0.755 10 0 ACAERN Cc1ccnc([C@@H](N)C[NH3+])c1C(=O)[O-] 104482979 574001452 /nfs/dbraw/zinc/00/14/52/574001452.db2.gz UVQDRLXQHYZJBB-LURJTMIESA-N 0 0 195.222 0.047 10 0 ACAERN CC[C@@H]([NH3+])c1cnc(N)c(C(=O)[O-])c1 104481773 574001470 /nfs/dbraw/zinc/00/14/70/574001470.db2.gz CKMUFZJVBPZVCH-SSDOTTSWSA-N 0 0 195.222 0.772 10 0 ACAERN Cc1cnn(Cc2cncn2C)c1N 85169768 574001473 /nfs/dbraw/zinc/00/14/73/574001473.db2.gz HJAKJNDPLPEIFG-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN C[NH2+]Cc1coc([C@H]2CC[N@H+](C)C2)n1 258198325 574001503 /nfs/dbraw/zinc/00/15/03/574001503.db2.gz SXKWWBFAGMZFRM-QMMMGPOBSA-N 0 0 195.266 0.813 10 0 ACAERN CC1(C)Nc2cc(N)nc(=S)n2N1 104481402 574001527 /nfs/dbraw/zinc/00/15/27/574001527.db2.gz IQUXLKIZVBVHQG-UHFFFAOYSA-N 0 0 197.267 0.900 10 0 ACAERN CCc1nn(C)c(-c2ncc[nH]2)c1N 85167619 574001530 /nfs/dbraw/zinc/00/15/30/574001530.db2.gz JABHAZOXIYYPDR-UHFFFAOYSA-N 0 0 191.238 0.955 10 0 ACAERN COc1cc(C)c([C@@H]([NH3+])C(=O)[O-])cn1 104478824 574001531 /nfs/dbraw/zinc/00/15/31/574001531.db2.gz NAGXTXNIAYYNIS-MRVPVSSYSA-N 0 0 196.206 0.483 10 0 ACAERN Cn1cncc1[C@H](O)[C@@H]1CCOC1 85171500 574001549 /nfs/dbraw/zinc/00/15/49/574001549.db2.gz GWIQSECTMPKAES-VXNVDRBHSA-N 0 0 182.223 0.490 10 0 ACAERN Cc1[nH]c(=O)ccc1C[C@H]([NH3+])C(=O)[O-] 104475782 574001565 /nfs/dbraw/zinc/00/15/65/574001565.db2.gz CMDYBSHHTRYQFQ-ZETCQYMHSA-N 0 0 196.206 0.050 10 0 ACAERN Cc1cc(-c2cnc(CN)o2)n(C)n1 85165987 574001585 /nfs/dbraw/zinc/00/15/85/574001585.db2.gz RGYAHAZDLIEGSC-UHFFFAOYSA-N 0 0 192.222 0.842 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@H]([NH3+])CC(=O)[O-] 104478018 574001594 /nfs/dbraw/zinc/00/15/94/574001594.db2.gz AQSKFUTZVCFGGT-SSDOTTSWSA-N 0 0 196.206 0.570 10 0 ACAERN C[C@@H]1CC(N)=NN=C1c1cncn1C 85169394 574001605 /nfs/dbraw/zinc/00/16/05/574001605.db2.gz OGDHECKOJURQIJ-ZCFIWIBFSA-N 0 0 191.238 0.521 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cncc(O)c1 104477396 574001611 /nfs/dbraw/zinc/00/16/11/574001611.db2.gz VQTZYIYDUCCIOG-SECBINFHSA-N 0 0 196.206 0.436 10 0 ACAERN CCn1nc(C)c(N)c1C(=O)NC 85167246 574001631 /nfs/dbraw/zinc/00/16/31/574001631.db2.gz YCMIWMPNIYZKAP-UHFFFAOYSA-N 0 0 182.227 0.153 10 0 ACAERN Cn1cncc1-c1nsc(N)n1 85168026 574001638 /nfs/dbraw/zinc/00/16/38/574001638.db2.gz QTVHCTVKCVGDMF-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN CC[C@H](C)[NH2+][C@H](C(=O)[O-])[C@@H](C)OC 82291840 574001641 /nfs/dbraw/zinc/00/16/41/574001641.db2.gz OZJYINDKHKDLGG-RNJXMRFFSA-N 0 0 189.255 0.863 10 0 ACAERN Cn1cncc1[C@H](N)c1nccs1 85170953 574001643 /nfs/dbraw/zinc/00/16/43/574001643.db2.gz GZRJNJQLTYXHMH-ZETCQYMHSA-N 0 0 194.263 0.925 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1cccc(C(=O)[O-])c1 104476343 574001644 /nfs/dbraw/zinc/00/16/44/574001644.db2.gz MVRZQNTVBPQDDA-IMTBSYHQSA-N 0 0 195.218 0.765 10 0 ACAERN CCCSc1c(N)c(=O)c1=O 238238482 574001652 /nfs/dbraw/zinc/00/16/52/574001652.db2.gz QELZWDASLCUTHG-UHFFFAOYSA-N 0 0 171.221 0.367 10 0 ACAERN O=C(Nc1cnoc1)c1cn[nH]n1 82303856 574005409 /nfs/dbraw/zinc/00/54/09/574005409.db2.gz UEOQCZVHIDNJMS-UHFFFAOYSA-N 0 0 179.139 0.045 10 0 ACAERN CCn1cncc1[C@H]1CC(=O)N[C@H]1C 85185910 574005427 /nfs/dbraw/zinc/00/54/27/574005427.db2.gz HHUDRUCSCZYHJB-YUMQZZPRSA-N 0 0 193.250 0.895 10 0 ACAERN CC1([C@@H]2CC(=O)C[C@@H]2O)OCCO1 238239934 574005478 /nfs/dbraw/zinc/00/54/78/574005478.db2.gz QFVHCWGJKSTUEX-SFYZADRCSA-N 0 0 186.207 0.089 10 0 ACAERN O=c1[nH]ccn1[C@H]1CCOC1 87665571 574005484 /nfs/dbraw/zinc/00/54/84/574005484.db2.gz ABTKYJDIXTYKRV-LURJTMIESA-N 0 0 154.169 0.138 10 0 ACAERN O=Cc1nc(CC2CCOCC2)no1 258199445 574005496 /nfs/dbraw/zinc/00/54/96/574005496.db2.gz ZBPZWBHHYOJPDE-UHFFFAOYSA-N 0 0 196.206 0.851 10 0 ACAERN C[C@H](Cn1ccn(C)c1=O)C(N)=S 87666439 574005546 /nfs/dbraw/zinc/00/55/46/574005546.db2.gz ZZVYKZRREJQFEZ-ZCFIWIBFSA-N 0 0 199.279 0.109 10 0 ACAERN OCc1cc([C@@H]2COCCN2)cs1 104487848 574005550 /nfs/dbraw/zinc/00/55/50/574005550.db2.gz LWMRIUVNCXTFIO-VIFPVBQESA-N 0 0 199.275 0.901 10 0 ACAERN CCn1cncc1[C@H]1COC(N)=N1 85185793 574005575 /nfs/dbraw/zinc/00/55/75/574005575.db2.gz HERGQIYKZYYEPP-ZCFIWIBFSA-N 0 0 180.211 0.289 10 0 ACAERN CC1([C@@H](O)CC2OCCO2)CC1 238239872 574005580 /nfs/dbraw/zinc/00/55/80/574005580.db2.gz SLPQIIFSZNEGKH-ZETCQYMHSA-N 0 0 172.224 0.910 10 0 ACAERN CCn1cncc1[C@H](O)[C@@H]1CCOC1 85185126 574005600 /nfs/dbraw/zinc/00/56/00/574005600.db2.gz YGIHSMFEAHLQPD-PSASIEDQSA-N 0 0 196.250 0.973 10 0 ACAERN CCNC(=O)NC(=O)C1CCC1 238239503 574005604 /nfs/dbraw/zinc/00/56/04/574005604.db2.gz KRDCRXYLAZYPHO-UHFFFAOYSA-N 0 0 170.212 0.632 10 0 ACAERN CCn1cncc1[C@@H](O)[C@@H]1CCOC1 85185128 574005614 /nfs/dbraw/zinc/00/56/14/574005614.db2.gz YGIHSMFEAHLQPD-SCZZXKLOSA-N 0 0 196.250 0.973 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(F)cc1N 104488944 574005623 /nfs/dbraw/zinc/00/56/23/574005623.db2.gz GAYWYHIHSOBQKO-SECBINFHSA-N 0 0 198.197 0.666 10 0 ACAERN Nc1cc(F)ccc1C[C@@H]([NH3+])C(=O)[O-] 104488955 574005634 /nfs/dbraw/zinc/00/56/34/574005634.db2.gz AERCOLQKCLSWBW-MRVPVSSYSA-N 0 0 198.197 0.362 10 0 ACAERN Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1F 104487499 574005683 /nfs/dbraw/zinc/00/56/83/574005683.db2.gz ILJMULUJMPFVBX-QMMMGPOBSA-N 0 0 198.197 0.362 10 0 ACAERN CCCN1CC(N2C(=O)CCC2=O)C1 585380045 574005699 /nfs/dbraw/zinc/00/56/99/574005699.db2.gz RRFWRUQHASZVQA-UHFFFAOYSA-N 0 0 196.250 0.230 10 0 ACAERN CC[NH2+]Cc1cn(CC)c(C(=O)[O-])n1 258200818 574005731 /nfs/dbraw/zinc/00/57/31/574005731.db2.gz ODNIABQCMWLFLG-UHFFFAOYSA-N 0 0 197.238 0.711 10 0 ACAERN Nc1ccc(F)c(C[C@H]([NH3+])C(=O)[O-])c1 104485874 574005759 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COc1ccc(O)cc1[C@@H]([NH3+])C(=O)[O-] 104485602 574005863 /nfs/dbraw/zinc/00/58/63/574005863.db2.gz PGMNZZUSAPIJNM-MRVPVSSYSA-N 0 0 197.190 0.485 10 0 ACAERN CC(C)n1ccn(CC(N)=S)c1=O 87666450 574005869 /nfs/dbraw/zinc/00/58/69/574005869.db2.gz WIOXVVOERMRZFE-UHFFFAOYSA-N 0 0 199.279 0.517 10 0 ACAERN CC(C)(C)NC(=O)c1cnc[nH]c1=O 82317267 574005884 /nfs/dbraw/zinc/00/58/84/574005884.db2.gz XBTYJQHTNMJKIO-UHFFFAOYSA-N 0 0 195.222 0.298 10 0 ACAERN CC1(C)C[C@H](O)[C@H]2O[C@@]2(C)C1=O 238240332 574005911 /nfs/dbraw/zinc/00/59/11/574005911.db2.gz NQSGMMDCSRRMOR-CCGCGBOQSA-N 0 0 170.208 0.504 10 0 ACAERN CCCCC1=CC(=O)NCCN1 238239951 574005942 /nfs/dbraw/zinc/00/59/42/574005942.db2.gz GWWPDVRZPGGYBL-UHFFFAOYSA-N 0 0 168.240 0.780 10 0 ACAERN CC1(C)C=C[C@@H](O)[C@H](O)C1 238239839 574005947 /nfs/dbraw/zinc/00/59/47/574005947.db2.gz QWZRCJYDIPWZQO-RNFRBKRXSA-N 0 0 142.198 0.694 10 0 ACAERN CC(C)n1cncc1[C@@H]1CNC(=[NH2+])O1 85189471 574005951 /nfs/dbraw/zinc/00/59/51/574005951.db2.gz 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/nfs/dbraw/zinc/00/80/41/574008041.db2.gz MXKCAECNQVOLBN-UHFFFAOYSA-N 0 0 196.206 0.102 10 0 ACAERN O=C1C=C(O)[C@@H]2C[C@H]12 111338597 574008066 /nfs/dbraw/zinc/00/80/66/574008066.db2.gz WKUPQDDOIJNLLX-ZXZARUISSA-N 0 0 110.112 0.164 10 0 ACAERN CC1CC(C(N)=O)(C(N)=S)C1 87671997 574008112 /nfs/dbraw/zinc/00/81/12/574008112.db2.gz KUHIILMBXNQOBU-UHFFFAOYSA-N 0 0 172.253 0.174 10 0 ACAERN CCn1cncc1[C@H](N)c1ncon1 85184932 574008119 /nfs/dbraw/zinc/00/81/19/574008119.db2.gz WIFQTLYBBRRLNB-ZETCQYMHSA-N 0 0 193.210 0.334 10 0 ACAERN Nc1ncc([C@H]2CCCCN2O)cn1 74246524 574007563 /nfs/dbraw/zinc/00/75/63/574007563.db2.gz YPBZKPFLXJDNJT-MRVPVSSYSA-N 0 0 194.238 0.975 10 0 ACAERN CCC[C@H]1[C@@H](O)CCC(=O)N1C 238240030 574007570 /nfs/dbraw/zinc/00/75/70/574007570.db2.gz QAICNEHNKMYNID-YUMQZZPRSA-N 0 0 171.240 0.768 10 0 ACAERN NNC(=S)NC[C@@H]1CCCS1 87669690 574007611 /nfs/dbraw/zinc/00/76/11/574007611.db2.gz FCVHQXLYMUUMRV-YFKPBYRVSA-N 0 0 191.325 0.220 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccnc(F)c1 104493749 574007614 /nfs/dbraw/zinc/00/76/14/574007614.db2.gz GLLBYVVKLRLLOC-VIFPVBQESA-N 0 0 198.197 0.869 10 0 ACAERN CCn1cncc1C(N)=S 85183329 574007617 /nfs/dbraw/zinc/00/76/17/574007617.db2.gz SANAGDSWLYBAAB-UHFFFAOYSA-N 0 0 155.226 0.537 10 0 ACAERN CCNC(=O)NC(=O)OCC 238239901 574007632 /nfs/dbraw/zinc/00/76/32/574007632.db2.gz KMNSYWASBYLXOF-UHFFFAOYSA-N 0 0 160.173 0.462 10 0 ACAERN CCCn1cncc1CNN 85186924 574007648 /nfs/dbraw/zinc/00/76/48/574007648.db2.gz SUGNZLSFWYARRX-UHFFFAOYSA-N 0 0 154.217 0.256 10 0 ACAERN CCNC(=O)C1(C(N)=S)CCC1 87671898 574007650 /nfs/dbraw/zinc/00/76/50/574007650.db2.gz PCGIKIJYPWKWKH-UHFFFAOYSA-N 0 0 186.280 0.579 10 0 ACAERN CC1([C@@H]2CC(=O)C[C@H]2O)OCCO1 238239944 574007652 /nfs/dbraw/zinc/00/76/52/574007652.db2.gz QFVHCWGJKSTUEX-HTQZYQBOSA-N 0 0 186.207 0.089 10 0 ACAERN CC(C)n1cncc1[C@H]1CNC(=[NH2+])O1 85189473 574007675 /nfs/dbraw/zinc/00/76/75/574007675.db2.gz DBNYPEHDQGXSQC-MRVPVSSYSA-N 0 0 194.238 0.850 10 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0.252 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ncccc1F 104490705 574007849 /nfs/dbraw/zinc/00/78/49/574007849.db2.gz FJTXYESOSVYNMW-SECBINFHSA-N 0 0 198.197 0.869 10 0 ACAERN O=C1CC(=O)N(C[C@H]2CCCS2)C1 87669437 574007888 /nfs/dbraw/zinc/00/78/88/574007888.db2.gz BIJQEJIJHMZOMJ-MRVPVSSYSA-N 0 0 199.275 0.683 10 0 ACAERN COCCc1ncc2n1C[C@@H](O)CC2 258202389 574007900 /nfs/dbraw/zinc/00/79/00/574007900.db2.gz JXHKBCINZFZRRP-VIFPVBQESA-N 0 0 196.250 0.379 10 0 ACAERN CC1=CC[C@@](C)(O)[C@@H](O)C1 238240161 574007906 /nfs/dbraw/zinc/00/79/06/574007906.db2.gz KYJVFJOXHUEPJW-JGVFFNPUSA-N 0 0 142.198 0.838 10 0 ACAERN CC(=O)[C@H](N)c1ccc(F)nc1F 104491305 574007908 /nfs/dbraw/zinc/00/79/08/574007908.db2.gz HDCOIWZVKZDQOU-ZETCQYMHSA-N 0 0 186.161 0.949 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1cccnc1F 104490689 574007919 /nfs/dbraw/zinc/00/79/19/574007919.db2.gz ZVZQCJIGOZFFGS-SECBINFHSA-N 0 0 198.197 0.869 10 0 ACAERN OCc1cc([C@H]2COCCN2)cs1 104492538 574007956 /nfs/dbraw/zinc/00/79/56/574007956.db2.gz LWMRIUVNCXTFIO-SECBINFHSA-N 0 0 199.275 0.901 10 0 ACAERN Nc1nc(NC[C@H]2CCCS2)n[nH]1 87670173 574007966 /nfs/dbraw/zinc/00/79/66/574007966.db2.gz MAWWOWDSHGUPKF-RXMQYKEDSA-N 0 0 199.283 0.694 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cncc(Cl)c1 104489609 574007973 /nfs/dbraw/zinc/00/79/73/574007973.db2.gz FQNWGIHQNRICCI-LURJTMIESA-N 0 0 186.598 0.819 10 0 ACAERN CCn1cncc1Cn1nccc1N 85184264 574008655 /nfs/dbraw/zinc/00/86/55/574008655.db2.gz DZNJQLFCKFHSGV-UHFFFAOYSA-N 0 0 191.238 0.730 10 0 ACAERN CCn1cncc1[C@H]1CC(=O)N1 85185665 574008665 /nfs/dbraw/zinc/00/86/65/574008665.db2.gz OBPZPWWDFZIDIT-ZCFIWIBFSA-N 0 0 165.196 0.464 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnccc1Cl 104489603 574008673 /nfs/dbraw/zinc/00/86/73/574008673.db2.gz SCHUWPDLIMVMFY-ZCFIWIBFSA-N 0 0 186.598 0.819 10 0 ACAERN C[NH2+]C[C@H](O)c1ccccc1C(=O)[O-] 258202585 574008703 /nfs/dbraw/zinc/00/87/03/574008703.db2.gz WXHDEVIOSGBFMQ-VIFPVBQESA-N 0 0 195.218 0.638 10 0 ACAERN O=C=CCl 111338603 574008727 /nfs/dbraw/zinc/00/87/27/574008727.db2.gz WGZNOUWVAIGKDI-UHFFFAOYSA-N 0 0 76.482 0.571 10 0 ACAERN O=C1CC(=O)[C@@H]2CC[C@H]1C2 111349503 574008762 /nfs/dbraw/zinc/00/87/62/574008762.db2.gz VCYHIHMHWASQAB-OLQVQODUSA-N 0 0 138.166 0.945 10 0 ACAERN Nc1c(F)cccc1[C@@H]([NH3+])CC(=O)[O-] 104493720 574008151 /nfs/dbraw/zinc/00/81/51/574008151.db2.gz OPBQVUDISKBJJE-ZETCQYMHSA-N 0 0 198.197 0.882 10 0 ACAERN O=Cc1ccn2c(CCO)nnc2c1 258202506 574008161 /nfs/dbraw/zinc/00/81/61/574008161.db2.gz JYCWCVCFNCUTNI-UHFFFAOYSA-N 0 0 191.190 0.077 10 0 ACAERN NC(=S)C1(C(=O)NC2CCC2)CC1 87678411 574008165 /nfs/dbraw/zinc/00/81/65/574008165.db2.gz LBWXVSAYOINBJH-UHFFFAOYSA-N 0 0 198.291 0.721 10 0 ACAERN CC(=O)[C@@H](N)c1cnc(F)c(F)c1 104491298 574008182 /nfs/dbraw/zinc/00/81/82/574008182.db2.gz GOLIYDROZNYWDB-SSDOTTSWSA-N 0 0 186.161 0.949 10 0 ACAERN CCn1cncc1CCO 85184513 574008196 /nfs/dbraw/zinc/00/81/96/574008196.db2.gz DASXJEIDKIMROG-UHFFFAOYSA-N 0 0 140.186 0.438 10 0 ACAERN O=C([O-])C[NH2+]C[C@@H]1CCCS1 87669164 574008205 /nfs/dbraw/zinc/00/82/05/574008205.db2.gz TVNNJXFFDCOOOX-LURJTMIESA-N 0 0 175.253 0.556 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cccnc1Cl 104489586 574008213 /nfs/dbraw/zinc/00/82/13/574008213.db2.gz BDNXTEPTRCZNFF-RXMQYKEDSA-N 0 0 186.598 0.819 10 0 ACAERN O=C1C=CC(=O)N1C[C@@H]1CCCS1 87669556 574008221 /nfs/dbraw/zinc/00/82/21/574008221.db2.gz YTSYDSTWGAVXFI-ZETCQYMHSA-N 0 0 197.259 0.807 10 0 ACAERN CC(C)S(=O)(=O)N1CC(F)(F)C1 585380835 574008229 /nfs/dbraw/zinc/00/82/29/574008229.db2.gz DWYWLBKYRJMOKD-UHFFFAOYSA-N 0 0 199.222 0.676 10 0 ACAERN CNC(=O)N[C@H]1CCCO1 145451246 574008242 /nfs/dbraw/zinc/00/82/42/574008242.db2.gz FHHGYNMMPRBCQQ-RXMQYKEDSA-N 0 0 144.174 0.052 10 0 ACAERN NNC[C@H]1CCCCS1 87679802 574008255 /nfs/dbraw/zinc/00/82/55/574008255.db2.gz YUMPAKJBUNTRSR-ZCFIWIBFSA-N 0 0 146.259 0.735 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1cncc(F)c1 104493737 574008284 /nfs/dbraw/zinc/00/82/84/574008284.db2.gz HWJZEHXZZXMTMN-VIFPVBQESA-N 0 0 198.197 0.869 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(F)c(N)c1 104492315 574008288 /nfs/dbraw/zinc/00/82/88/574008288.db2.gz XAOPOEBSKCKGFF-SECBINFHSA-N 0 0 198.197 0.666 10 0 ACAERN NC(=S)C1(C(=O)NC2CC2)CC1 87671878 574008294 /nfs/dbraw/zinc/00/82/94/574008294.db2.gz YOORHBWAYFZKAN-UHFFFAOYSA-N 0 0 184.264 0.331 10 0 ACAERN [NH3+][C@H]1COc2cc(F)c(C(=O)[O-])cc21 104491988 574008334 /nfs/dbraw/zinc/00/83/34/574008334.db2.gz JDSGGYKFQVNTIJ-ZETCQYMHSA-N 0 0 197.165 0.916 10 0 ACAERN COc1cc(CON)c(F)cc1O 258203151 574008352 /nfs/dbraw/zinc/00/83/52/574008352.db2.gz YOXGQEGTTMYFIQ-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN [NH3+][C@H]1COc2cc(C(=O)[O-])cc(F)c21 104490328 574008355 /nfs/dbraw/zinc/00/83/55/574008355.db2.gz CWSDVVNASCRCCL-LURJTMIESA-N 0 0 197.165 0.916 10 0 ACAERN C[N@@H+]1CC[C@@H](C(=O)CCC(=O)[O-])C1 259271631 574008371 /nfs/dbraw/zinc/00/83/71/574008371.db2.gz UGWAABLOGCLYDW-SSDOTTSWSA-N 0 0 185.223 0.372 10 0 ACAERN Nc1cccc(F)c1C[C@@H]([NH3+])C(=O)[O-] 104490725 574008377 /nfs/dbraw/zinc/00/83/77/574008377.db2.gz GTFGIKZLTQNKDZ-MRVPVSSYSA-N 0 0 198.197 0.362 10 0 ACAERN Cc1nn(C)cc1[C@H](C[NH3+])NC1CC1 128035694 574008393 /nfs/dbraw/zinc/00/83/93/574008393.db2.gz MWGXSPFCRMKCQJ-JTQLQIEISA-N 0 0 194.282 0.480 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)C1(C(N)=S)CC1 87678422 574008400 /nfs/dbraw/zinc/00/84/00/574008400.db2.gz RCYMLSKKXHAYOZ-NTSWFWBYSA-N 0 0 198.291 0.577 10 0 ACAERN Nc1c(F)cccc1C[C@@H]([NH3+])C(=O)[O-] 104492307 574008401 /nfs/dbraw/zinc/00/84/01/574008401.db2.gz YAWBEOYWQYKLPK-SSDOTTSWSA-N 0 0 198.197 0.362 10 0 ACAERN CCC1NC(=S)NC(=S)N1 238247522 574008413 /nfs/dbraw/zinc/00/84/13/574008413.db2.gz VDAKYRFBHKWTKI-UHFFFAOYSA-N 0 0 175.282 0.075 10 0 ACAERN CCCS(=O)(=O)N1CC(F)(F)C1 585381006 574008423 /nfs/dbraw/zinc/00/84/23/574008423.db2.gz KKLZRVMBQIIFMI-UHFFFAOYSA-N 0 0 199.222 0.677 10 0 ACAERN NC(=S)C1(C(=O)N2CCCC2)CC1 87671833 574008424 /nfs/dbraw/zinc/00/84/24/574008424.db2.gz WKEMYUVRCUHLLI-UHFFFAOYSA-N 0 0 198.291 0.675 10 0 ACAERN COCCc1ncc2n1C[C@H](O)CC2 258202386 574008445 /nfs/dbraw/zinc/00/84/45/574008445.db2.gz JXHKBCINZFZRRP-SECBINFHSA-N 0 0 196.250 0.379 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)C1(C(N)=S)CC1 87678418 574008451 /nfs/dbraw/zinc/00/84/51/574008451.db2.gz RCYMLSKKXHAYOZ-WDSKDSINSA-N 0 0 198.291 0.577 10 0 ACAERN CCOC(=O)C1=C(O)CCC(=O)N1 238246977 574008452 /nfs/dbraw/zinc/00/84/52/574008452.db2.gz RQWAMMBSFKALJL-UHFFFAOYSA-N 0 0 185.179 0.229 10 0 ACAERN N#CNC[C@@H]1CCCS1 87669168 574008463 /nfs/dbraw/zinc/00/84/63/574008463.db2.gz NEEYTJACDHCMMH-LURJTMIESA-N 0 0 142.227 0.953 10 0 ACAERN Nc1cc([C@H]([NH3+])CC(=O)[O-])cnc1F 104490880 574008466 /nfs/dbraw/zinc/00/84/66/574008466.db2.gz CKTLOZPWPFRKSA-RXMQYKEDSA-N 0 0 199.185 0.277 10 0 ACAERN OCC[C@@H](O)COc1cccc(O)c1 258201379 574008507 /nfs/dbraw/zinc/00/85/07/574008507.db2.gz PPNOZESMSYFENY-SECBINFHSA-N 0 0 198.218 0.514 10 0 ACAERN CCS(=O)(=O)CNC(C)C 259272857 574008510 /nfs/dbraw/zinc/00/85/10/574008510.db2.gz REBXKGNFCCVDLA-UHFFFAOYSA-N 0 0 165.258 0.377 10 0 ACAERN CCn1cncc1[C@@H]1CC(=O)N1 85185662 574008547 /nfs/dbraw/zinc/00/85/47/574008547.db2.gz OBPZPWWDFZIDIT-LURJTMIESA-N 0 0 165.196 0.464 10 0 ACAERN O=C(NC(=O)C1CC1)NC1CC1 82339861 574008568 /nfs/dbraw/zinc/00/85/68/574008568.db2.gz JWKPSTQFSYLMSR-UHFFFAOYSA-N 0 0 168.196 0.385 10 0 ACAERN Cc1cc2c(c(C(=O)CN)c1)OCO2 258203139 574008572 /nfs/dbraw/zinc/00/85/72/574008572.db2.gz YOQWTPOXEHSAHD-UHFFFAOYSA-N 0 0 193.202 0.865 10 0 ACAERN CN(C)C(=O)C1(C(N)=S)CCC1 87672013 574008575 /nfs/dbraw/zinc/00/85/75/574008575.db2.gz HTHJNIQFDLUWLP-UHFFFAOYSA-N 0 0 186.280 0.531 10 0 ACAERN CCc1ccc(NCCCO)nn1 259273635 574008620 /nfs/dbraw/zinc/00/86/20/574008620.db2.gz MRTYQMCUGATLQZ-UHFFFAOYSA-N 0 0 181.239 0.833 10 0 ACAERN O=C(c1cn[nH]c1)N1CC(CF)C1 585380972 574008630 /nfs/dbraw/zinc/00/86/30/574008630.db2.gz DZTCWXKXXWXXCB-UHFFFAOYSA-N 0 0 183.186 0.451 10 0 ACAERN CO[C@@H](C)C[C@@H](O)c1cnn(C)c1 128133336 574019172 /nfs/dbraw/zinc/01/91/72/574019172.db2.gz YUZRPSHEPDPZRV-IONNQARKSA-N 0 0 184.239 0.879 10 0 ACAERN c1noc(CNC2CCC2)n1 585384476 574018453 /nfs/dbraw/zinc/01/84/53/574018453.db2.gz QMJGFPSWSXOVRR-UHFFFAOYSA-N 0 0 153.185 0.712 10 0 ACAERN Cc1cccnc1NC[C@@H](O)CO 85245477 574018462 /nfs/dbraw/zinc/01/84/62/574018462.db2.gz JLBWKFSDFFIGRL-MRVPVSSYSA-N 0 0 182.223 0.155 10 0 ACAERN CCNc1nnc(C(=O)NC)s1 87696979 574018481 /nfs/dbraw/zinc/01/84/81/574018481.db2.gz CJLDUMSPDFRQNE-UHFFFAOYSA-N 0 0 186.240 0.330 10 0 ACAERN Cc1cnc(N)c([C@](C)([NH3+])CO)c1 104505636 574018491 /nfs/dbraw/zinc/01/84/91/574018491.db2.gz DDHZKVPIQRYTEJ-SECBINFHSA-N 0 0 181.239 0.138 10 0 ACAERN Cc1ccc(NC[C@@H](O)CO)c(N)c1 85247138 574018495 /nfs/dbraw/zinc/01/84/95/574018495.db2.gz KKDNKZKOUDMGNA-MRVPVSSYSA-N 0 0 196.250 0.342 10 0 ACAERN CN(C(=O)c1nnc(N)s1)C1CC1 87697223 574018497 /nfs/dbraw/zinc/01/84/97/574018497.db2.gz ZLGAUNXHRQABFA-UHFFFAOYSA-N 0 0 198.251 0.355 10 0 ACAERN C[C@H]([NH2+][C@H]1CCC[C@H](O)C1)C(=O)[O-] 85231117 574018507 /nfs/dbraw/zinc/01/85/07/574018507.db2.gz VGOFJIPLLUCAAJ-FXQIFTODSA-N 0 0 187.239 0.353 10 0 ACAERN O=c1ccncn1C1CCC1 585385078 574018511 /nfs/dbraw/zinc/01/85/11/574018511.db2.gz NEAKTJPMJFOXGR-UHFFFAOYSA-N 0 0 150.181 0.968 10 0 ACAERN COCCOC(=O)[C@H]1CCCCN1 48638848 574018540 /nfs/dbraw/zinc/01/85/40/574018540.db2.gz CSRPAQMJLQMADW-MRVPVSSYSA-N 0 0 187.239 0.318 10 0 ACAERN CCC[C@@H](N)C(=O)OCCOC 48638974 574018552 /nfs/dbraw/zinc/01/85/52/574018552.db2.gz BJPPQZPTOSVGPT-SSDOTTSWSA-N 0 0 175.228 0.303 10 0 ACAERN CCOc1nnc(CN)s1 87698825 574018560 /nfs/dbraw/zinc/01/85/60/574018560.db2.gz SXAHPKYSXDXUMI-UHFFFAOYSA-N 0 0 159.214 0.396 10 0 ACAERN C[C@@]([NH3+])(CO)c1ccc(C=O)nc1 104508321 574018561 /nfs/dbraw/zinc/01/85/61/574018561.db2.gz FCEPGDUTPZYYJS-SECBINFHSA-N 0 0 180.207 0.060 10 0 ACAERN COC(=O)[C@H](C)NC(C)(C)[C@H](C)O 128123525 574018569 /nfs/dbraw/zinc/01/85/69/574018569.db2.gz TWRCUEGKBLQIKY-BQBZGAKWSA-N 0 0 189.255 0.297 10 0 ACAERN Nc1cc([C@H]([NH3+])CO)cnc1Cl 104507835 574018577 /nfs/dbraw/zinc/01/85/77/574018577.db2.gz UXLNGQJZATZQHW-ZCFIWIBFSA-N 0 0 187.630 0.309 10 0 ACAERN Nc1nnc(C(=O)NCC2CC2)s1 87697039 574018580 /nfs/dbraw/zinc/01/85/80/574018580.db2.gz YLGYXPPRNXLPJA-UHFFFAOYSA-N 0 0 198.251 0.260 10 0 ACAERN COC(=O)[C@H](C)NC(C)(C)[C@@H](C)O 128123032 574018602 /nfs/dbraw/zinc/01/86/02/574018602.db2.gz TWRCUEGKBLQIKY-NKWVEPMBSA-N 0 0 189.255 0.297 10 0 ACAERN CS(=O)(=O)N[C@@H]1CCCO[C@@H]1F 585384215 574018627 /nfs/dbraw/zinc/01/86/27/574018627.db2.gz MGGCTZQXDSQDPM-RITPCOANSA-N 0 0 197.231 0.010 10 0 ACAERN CC(C)Oc1nnc(CO)s1 87696127 574018629 /nfs/dbraw/zinc/01/86/29/574018629.db2.gz JHDYPPOSPORXCY-UHFFFAOYSA-N 0 0 174.225 0.818 10 0 ACAERN Nc1cccc(NC[C@H](O)CO)c1 85247046 574018633 /nfs/dbraw/zinc/01/86/33/574018633.db2.gz KELHBBKYAHRJPR-VIFPVBQESA-N 0 0 182.223 0.034 10 0 ACAERN COc1nnc(CN)s1 87698810 574018636 /nfs/dbraw/zinc/01/86/36/574018636.db2.gz OCEDTLFRTXOPFN-UHFFFAOYSA-N 0 0 145.187 0.005 10 0 ACAERN Cc1cncn([C@H]2COC(=O)C2)c1=O 585384986 574018646 /nfs/dbraw/zinc/01/86/46/574018646.db2.gz ITYWWEWCUCESSW-SSDOTTSWSA-N 0 0 194.190 0.040 10 0 ACAERN CS(=O)(=O)N[C@@H]1CCCO[C@H]1F 585384214 574018660 /nfs/dbraw/zinc/01/86/60/574018660.db2.gz MGGCTZQXDSQDPM-PHDIDXHHSA-N 0 0 197.231 0.010 10 0 ACAERN CC(=O)[C@H](N)c1ccsc1CO 104505088 574018684 /nfs/dbraw/zinc/01/86/84/574018684.db2.gz SNEPZFKJFTZKSN-QMMMGPOBSA-N 0 0 185.248 0.829 10 0 ACAERN O=C1CCC[C@H](n2ncccc2=O)C1 585384554 574018685 /nfs/dbraw/zinc/01/86/85/574018685.db2.gz QZIQFARRAKXHNY-QMMMGPOBSA-N 0 0 192.218 0.928 10 0 ACAERN CC(C)N(C)Cc1nnc(N)s1 87691792 574018689 /nfs/dbraw/zinc/01/86/89/574018689.db2.gz UMTHUSOSAKMELG-UHFFFAOYSA-N 0 0 186.284 0.961 10 0 ACAERN COC(=O)[C@@H](C)NC(C)(C)[C@@H](C)O 128123290 574018697 /nfs/dbraw/zinc/01/86/97/574018697.db2.gz TWRCUEGKBLQIKY-RNFRBKRXSA-N 0 0 189.255 0.297 10 0 ACAERN Cc1cc([C@@H]2C[NH2+]CCN2)cnc1F 104509406 574018699 /nfs/dbraw/zinc/01/86/99/574018699.db2.gz NCRWTHJLIQQPKY-VIFPVBQESA-N 0 0 195.241 0.763 10 0 ACAERN CC[C@@H](C)N(CCOC)C(N)=O 42588772 574018706 /nfs/dbraw/zinc/01/87/06/574018706.db2.gz RDXPBFOLATVPGD-SSDOTTSWSA-N 0 0 174.244 0.812 10 0 ACAERN C[C@@](O)(CO)CNc1cccc(N)c1 85252529 574018707 /nfs/dbraw/zinc/01/87/07/574018707.db2.gz INUNKBXTRKVIDV-JTQLQIEISA-N 0 0 196.250 0.424 10 0 ACAERN Nc1nnc(C(=O)NC2CCC2)s1 87697925 574018721 /nfs/dbraw/zinc/01/87/21/574018721.db2.gz VQENIMFRFFXRAG-UHFFFAOYSA-N 0 0 198.251 0.403 10 0 ACAERN CC[C@H](C)NCC(=O)OCCOC 48639087 574018724 /nfs/dbraw/zinc/01/87/24/574018724.db2.gz BBIRQQBIHAKSLI-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN CC[C@@H]([NH3+])c1cncc(C(N)=O)c1 104506477 574018756 /nfs/dbraw/zinc/01/87/56/574018756.db2.gz VEOYMPKGNHMTDW-MRVPVSSYSA-N 0 0 179.223 0.590 10 0 ACAERN Cc1ccc(=O)n(C2CC2)n1 585384054 574018782 /nfs/dbraw/zinc/01/87/82/574018782.db2.gz ITGIERRNIBTYNW-UHFFFAOYSA-N 0 0 150.181 0.887 10 0 ACAERN C[C@@]([NH3+])(CO)c1ccc(F)cc1CO 104505614 574018791 /nfs/dbraw/zinc/01/87/91/574018791.db2.gz FPIJBFMYRISCTB-SNVBAGLBSA-N 0 0 199.225 0.484 10 0 ACAERN O=C(C1CC1)N1CC(CF)C1 585381338 574018813 /nfs/dbraw/zinc/01/88/13/574018813.db2.gz JCVAYGHLRCYUAG-UHFFFAOYSA-N 0 0 157.188 0.824 10 0 ACAERN CNc1nnc(Cn2cncn2)s1 87692439 574018824 /nfs/dbraw/zinc/01/88/24/574018824.db2.gz LCZMQNICTUUAOD-UHFFFAOYSA-N 0 0 196.239 0.220 10 0 ACAERN CN(C)C(=O)c1nnc(Cl)s1 87694749 574018830 /nfs/dbraw/zinc/01/88/30/574018830.db2.gz JHXAILCDXOUFHV-UHFFFAOYSA-N 0 0 191.643 0.893 10 0 ACAERN C[C@@](O)(CO)CNc1nccs1 85253318 574018837 /nfs/dbraw/zinc/01/88/37/574018837.db2.gz DRHSQBREWXQHLT-ZETCQYMHSA-N 0 0 188.252 0.298 10 0 ACAERN CSC[C@@H](C)NC(=O)CCCO 128090843 574018845 /nfs/dbraw/zinc/01/88/45/574018845.db2.gz PNGRPVRVRGWYKX-SSDOTTSWSA-N 0 0 191.296 0.627 10 0 ACAERN CN(C(=O)c1c[nH]c(=O)[nH]1)C1CCC1 585384064 574018847 /nfs/dbraw/zinc/01/88/47/574018847.db2.gz RPDHBARZRHHSJI-UHFFFAOYSA-N 0 0 195.222 0.740 10 0 ACAERN Cc1c(N)cccc1NC[C@@H](O)CO 85246891 574018848 /nfs/dbraw/zinc/01/88/48/574018848.db2.gz FTTXKNPSZAEFCL-MRVPVSSYSA-N 0 0 196.250 0.342 10 0 ACAERN O=c1[nH]ccnc1N1C2CCC1CC2 585383289 574018855 /nfs/dbraw/zinc/01/88/55/574018855.db2.gz ANMNKPZJGNOSRO-UHFFFAOYSA-N 0 0 191.234 0.901 10 0 ACAERN Cc1cc(F)ncc1[C@H]([NH3+])CO 104508490 574018856 /nfs/dbraw/zinc/01/88/56/574018856.db2.gz RVEQKHTWVWLFAG-SSDOTTSWSA-N 0 0 170.187 0.521 10 0 ACAERN Cc1ncccc1[C@@H]1C[NH2+]CCN1 104508711 574018864 /nfs/dbraw/zinc/01/88/64/574018864.db2.gz IFYMKLOKPGFSJJ-JTQLQIEISA-N 0 0 177.251 0.624 10 0 ACAERN OCc1nnc(-n2ccnc2)s1 87695931 574018871 /nfs/dbraw/zinc/01/88/71/574018871.db2.gz LNMIEYIIYBUVSO-UHFFFAOYSA-N 0 0 182.208 0.216 10 0 ACAERN COC(=O)c1c(O)c(C)c(C)[nH]c1=O 104505414 574018875 /nfs/dbraw/zinc/01/88/75/574018875.db2.gz UQARXJVDXORJNV-UHFFFAOYSA-N 0 0 197.190 0.484 10 0 in-vitro ACAERN Cc1ccc(NC[C@H](O)CO)c(N)c1 85247137 574018880 /nfs/dbraw/zinc/01/88/80/574018880.db2.gz KKDNKZKOUDMGNA-QMMMGPOBSA-N 0 0 196.250 0.342 10 0 ACAERN COC(=O)c1nc2s[nH]cc-2c1N 259273194 574018899 /nfs/dbraw/zinc/01/88/99/574018899.db2.gz GMENYZHOKRTYBO-UHFFFAOYSA-N 0 0 197.219 0.993 10 0 ACAERN CNc1nnc(Cn2cccn2)s1 87692436 574018906 /nfs/dbraw/zinc/01/89/06/574018906.db2.gz FJWVRVKJZVHPLT-UHFFFAOYSA-N 0 0 195.251 0.825 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])C(=O)C1CCC1 259274091 574018907 /nfs/dbraw/zinc/01/89/07/574018907.db2.gz ULUPAQHVZYNZHZ-ZCFIWIBFSA-N 0 0 171.196 0.158 10 0 ACAERN Cc1cncn(C[C@@H]2CCCO2)c1=O 585385050 574018913 /nfs/dbraw/zinc/01/89/13/574018913.db2.gz LUPFXFSJVWXIJK-VIFPVBQESA-N 0 0 194.234 0.731 10 0 ACAERN Nc1cc(=O)[nH]c([C@H]2CCCS2)n1 87700494 574018916 /nfs/dbraw/zinc/01/89/16/574018916.db2.gz XAWNMZSFLOVEOZ-RXMQYKEDSA-N 0 0 197.263 0.920 10 0 ACAERN Cc1ccn(-c2nnc(CO)s2)n1 87695963 574018922 /nfs/dbraw/zinc/01/89/22/574018922.db2.gz IMMOTAOATGMPLN-UHFFFAOYSA-N 0 0 196.235 0.525 10 0 ACAERN CCCOc1nnc(CN)s1 87699086 574018927 /nfs/dbraw/zinc/01/89/27/574018927.db2.gz IXWLPDWUGNMTQO-UHFFFAOYSA-N 0 0 173.241 0.786 10 0 ACAERN C[C@](O)(CO)CNc1ccccc1N 85252736 574018939 /nfs/dbraw/zinc/01/89/39/574018939.db2.gz HBXHKJUJVBBZCO-SNVBAGLBSA-N 0 0 196.250 0.424 10 0 ACAERN Cc1csc(NC[C@H](O)CO)n1 85245392 574018951 /nfs/dbraw/zinc/01/89/51/574018951.db2.gz MPSQJMHSUQPQBX-LURJTMIESA-N 0 0 188.252 0.217 10 0 ACAERN OCc1nnc(-n2cccn2)s1 87695929 574018963 /nfs/dbraw/zinc/01/89/63/574018963.db2.gz JGARYSNFYBAIAA-UHFFFAOYSA-N 0 0 182.208 0.216 10 0 ACAERN [NH3+][C@H](Cc1ccc[nH]c1=S)C(=O)[O-] 104504800 574018964 /nfs/dbraw/zinc/01/89/64/574018964.db2.gz OGZXRYQIPSQZHQ-ZCFIWIBFSA-N 0 0 198.247 0.325 10 0 ACAERN COc1nnc(CO)s1 87696078 574018989 /nfs/dbraw/zinc/01/89/89/574018989.db2.gz FGMHVVIAGRJJGS-UHFFFAOYSA-N 0 0 146.171 0.039 10 0 ACAERN [NH3+][C@H](CO)c1cnccc1Cl 104509221 574019014 /nfs/dbraw/zinc/01/90/14/574019014.db2.gz HOLJTNOCKBJMEJ-SSDOTTSWSA-N 0 0 172.615 0.727 10 0 ACAERN COC(=O)[C@@H](C)Nc1cn[nH]c1 85230866 574019035 /nfs/dbraw/zinc/01/90/35/574019035.db2.gz CONNYZIXXFWRHL-RXMQYKEDSA-N 0 0 169.184 0.383 10 0 ACAERN NCc1nnc(OC2CCC2)s1 87698683 574019039 /nfs/dbraw/zinc/01/90/39/574019039.db2.gz MPQSHTAIEOFXCA-UHFFFAOYSA-N 0 0 185.252 0.928 10 0 ACAERN COC(=O)[C@H](C)Nc1c(C)n[nH]c1C 85230873 574019052 /nfs/dbraw/zinc/01/90/52/574019052.db2.gz QIRYXBIIKANUOB-ZETCQYMHSA-N 0 0 197.238 1.000 10 0 ACAERN CC(=O)[C@@H](N)c1csc(CO)c1 104505083 574019053 /nfs/dbraw/zinc/01/90/53/574019053.db2.gz ZGGGCHJNCIBICC-MRVPVSSYSA-N 0 0 185.248 0.829 10 0 ACAERN CC(C)Cc1ccn[nH]c1=O 104508819 574019094 /nfs/dbraw/zinc/01/90/94/574019094.db2.gz KQVRGKVIWQSVEF-UHFFFAOYSA-N 0 0 152.197 0.968 10 0 ACAERN CC[C@H]([NH2+]C(C)(C)[C@@H](C)O)C(=O)[O-] 128138107 574019103 /nfs/dbraw/zinc/01/91/03/574019103.db2.gz JERHEQLQXRXDRE-RQJHMYQMSA-N 0 0 189.255 0.599 10 0 ACAERN CC[C@H]([NH2+]C(C)(C)[C@H](C)O)C(=O)[O-] 128138593 574019114 /nfs/dbraw/zinc/01/91/14/574019114.db2.gz JERHEQLQXRXDRE-BQBZGAKWSA-N 0 0 189.255 0.599 10 0 ACAERN CC(=O)[C@H](N)c1csc(CO)c1 104505079 574019126 /nfs/dbraw/zinc/01/91/26/574019126.db2.gz ZGGGCHJNCIBICC-QMMMGPOBSA-N 0 0 185.248 0.829 10 0 ACAERN C[C@](O)(CO)CNc1cccc(N)c1 85252527 574019130 /nfs/dbraw/zinc/01/91/30/574019130.db2.gz INUNKBXTRKVIDV-SNVBAGLBSA-N 0 0 196.250 0.424 10 0 ACAERN NC(=O)c1ccc2c(c1)C(=O)CCO2 104505299 574019132 /nfs/dbraw/zinc/01/91/32/574019132.db2.gz JXEBLEBIIDFYMI-UHFFFAOYSA-N 0 0 191.186 0.751 10 0 ACAERN CNCc1nnc(OC)s1 87698812 574019134 /nfs/dbraw/zinc/01/91/34/574019134.db2.gz MNRAFJYFGVZPSN-UHFFFAOYSA-N 0 0 159.214 0.266 10 0 ACAERN Cc1ccncc1[C@@H]1C[NH2+]CCN1 104506122 574019135 /nfs/dbraw/zinc/01/91/35/574019135.db2.gz YRLOPYNTZWZRQS-JTQLQIEISA-N 0 0 177.251 0.624 10 0 ACAERN COc1ncc(N)cc1[C@@H](C)[NH3+] 104505699 574019158 /nfs/dbraw/zinc/01/91/58/574019158.db2.gz BJLRKEVIBXQVJM-RXMQYKEDSA-N 0 0 167.212 0.692 10 0 ACAERN Cc1cc(=O)n([C@H]2CCOC2)c(C)n1 585385373 574020415 /nfs/dbraw/zinc/02/04/15/574020415.db2.gz ZBGRVVFYZGEHFY-VIFPVBQESA-N 0 0 194.234 0.822 10 0 ACAERN Nc1ccccc1NC[C@@H](O)CO 85246812 574020420 /nfs/dbraw/zinc/02/04/20/574020420.db2.gz WXNKUGVPWIKSJR-SSDOTTSWSA-N 0 0 182.223 0.034 10 0 ACAERN COC[C@H](O)[C@H]1CCCS1 87703584 574020427 /nfs/dbraw/zinc/02/04/27/574020427.db2.gz LTVWMGGXOLYDNQ-NKWVEPMBSA-N 0 0 162.254 0.889 10 0 ACAERN F[C@@H]1OCCC[C@@H]1NCc1c[nH]cn1 585383741 574020455 /nfs/dbraw/zinc/02/04/55/574020455.db2.gz DMSZXTSQQGYVGL-DTWKUNHWSA-N 0 0 199.229 0.974 10 0 ACAERN F[C@H]1OCCC[C@@H]1NCc1c[nH]cn1 585383742 574020458 /nfs/dbraw/zinc/02/04/58/574020458.db2.gz DMSZXTSQQGYVGL-IUCAKERBSA-N 0 0 199.229 0.974 10 0 ACAERN N[C@@H](C[NH3+])c1c(F)cccc1C(=O)[O-] 104504053 574020475 /nfs/dbraw/zinc/02/04/75/574020475.db2.gz VRDAVGVFXQZESJ-ZETCQYMHSA-N 0 0 198.197 0.482 10 0 ACAERN Cc1cc(=O)n([C@@H]2CCOC2)c(C)n1 585385372 574020496 /nfs/dbraw/zinc/02/04/96/574020496.db2.gz ZBGRVVFYZGEHFY-SECBINFHSA-N 0 0 194.234 0.822 10 0 ACAERN CN(C)c1cnn(C2CC2)c(=O)c1 585385327 574020527 /nfs/dbraw/zinc/02/05/27/574020527.db2.gz XYZSQLONDRPQFF-UHFFFAOYSA-N 0 0 179.223 0.644 10 0 ACAERN Cc1cncn([C@@H]2CCC[C@H]2O)c1=O 585385303 574020531 /nfs/dbraw/zinc/02/05/31/574020531.db2.gz WPTZDAWWYDFBKD-RKDXNWHRSA-N 0 0 194.234 0.638 10 0 ACAERN Cc1ccc([C@@H]2C[NH2+]CCN2)cn1 104506130 574020563 /nfs/dbraw/zinc/02/05/63/574020563.db2.gz OOYBDXNVLWSTNP-JTQLQIEISA-N 0 0 177.251 0.624 10 0 ACAERN O=c1ccncn1[C@@H]1CCCC[C@@H]1O 585385333 574020612 /nfs/dbraw/zinc/02/06/12/574020612.db2.gz YFHAKVRPSUSQTR-BDAKNGLRSA-N 0 0 194.234 0.719 10 0 ACAERN O=c1cccnn1C1CCOCC1 585383761 574020619 /nfs/dbraw/zinc/02/06/19/574020619.db2.gz FKXMPTMSGQVOBS-UHFFFAOYSA-N 0 0 180.207 0.595 10 0 ACAERN CC(C)[C@@H]([NH3+])c1cncc(C(N)=O)c1 104506511 574020620 /nfs/dbraw/zinc/02/06/20/574020620.db2.gz FLWZNNZKOZGTMU-SECBINFHSA-N 0 0 193.250 0.836 10 0 ACAERN CONCc1cccc(CCO)c1 259274542 574020641 /nfs/dbraw/zinc/02/06/41/574020641.db2.gz BXPRWMHZUGWREE-UHFFFAOYSA-N 0 0 181.235 0.872 10 0 ACAERN CO[C@@H](N)c1ccccn1 259274703 574020650 /nfs/dbraw/zinc/02/06/50/574020650.db2.gz HFBUQSMYTPNYNF-SSDOTTSWSA-N 0 0 138.170 0.685 10 0 ACAERN Cc1cncn(C2CCOCC2)c1=O 585385381 574020655 /nfs/dbraw/zinc/02/06/55/574020655.db2.gz ZLRAIYMXUBNKBE-UHFFFAOYSA-N 0 0 194.234 0.903 10 0 ACAERN O=C1CCC[C@@H](n2cnccc2=O)C1 585385377 574020660 /nfs/dbraw/zinc/02/06/60/574020660.db2.gz ZDYYSSXXXNUJJD-MRVPVSSYSA-N 0 0 192.218 0.928 10 0 ACAERN Cc1nc(C2CC2)cc(=O)n1CCO 585385380 574020684 /nfs/dbraw/zinc/02/06/84/574020684.db2.gz ZJNANDAQFQJROG-UHFFFAOYSA-N 0 0 194.234 0.421 10 0 ACAERN [NH3+][C@H](CO)c1cnc(Cl)c(F)c1 104507830 574020701 /nfs/dbraw/zinc/02/07/01/574020701.db2.gz JDNGDBHESKGOTI-ZCFIWIBFSA-N 0 0 190.605 0.866 10 0 ACAERN CO[C@]1(CCO)CCOC1 258524198 574020709 /nfs/dbraw/zinc/02/07/09/574020709.db2.gz MOPMGQZKZVWSIB-SSDOTTSWSA-N 0 0 146.186 0.174 10 0 ACAERN Nc1cc[nH+]c([C@@H]2COCCN2)c1 104506099 574020779 /nfs/dbraw/zinc/02/07/79/574020779.db2.gz DKMHSZGMYXZNJA-VIFPVBQESA-N 0 0 179.223 0.325 10 0 ACAERN CN(CCO)CC(=O)c1ccn(C)c1 48937293 574020780 /nfs/dbraw/zinc/02/07/80/574020780.db2.gz LXYBIWDGZFMBIT-UHFFFAOYSA-N 0 0 196.250 0.132 10 0 ACAERN CS(=O)(=O)N[C@@H]1CCC[C@H]1F 585386069 574020792 /nfs/dbraw/zinc/02/07/92/574020792.db2.gz QSROEFPOKBJRTO-PHDIDXHHSA-N 0 0 181.232 0.426 10 0 ACAERN O[C@H]1c2ncccc2C=C[C@H]1O 111462608 574020807 /nfs/dbraw/zinc/02/08/07/574020807.db2.gz GFWXLEUSCRYCJU-VXNVDRBHSA-N 0 0 163.176 0.503 10 0 ACAERN CO[C@@H](C)C[C@H](O)Cc1nccn1C 128148437 574020808 /nfs/dbraw/zinc/02/08/08/574020808.db2.gz SWVDFGYQJQNHGM-IUCAKERBSA-N 0 0 198.266 0.749 10 0 ACAERN COC[C@H](O)[C@@H]1CCCS1 87703580 574020823 /nfs/dbraw/zinc/02/08/23/574020823.db2.gz LTVWMGGXOLYDNQ-BQBZGAKWSA-N 0 0 162.254 0.889 10 0 ACAERN Cc1cncn([C@@H]2CCC[C@@H]2O)c1=O 585385300 574020851 /nfs/dbraw/zinc/02/08/51/574020851.db2.gz WPTZDAWWYDFBKD-BDAKNGLRSA-N 0 0 194.234 0.638 10 0 ACAERN CC(=O)[C@@H](N)c1ccsc1CO 104505091 574020861 /nfs/dbraw/zinc/02/08/61/574020861.db2.gz SNEPZFKJFTZKSN-MRVPVSSYSA-N 0 0 185.248 0.829 10 0 ACAERN Cc1cncn([C@H]2CCC[C@@H]2O)c1=O 585385302 574020875 /nfs/dbraw/zinc/02/08/75/574020875.db2.gz WPTZDAWWYDFBKD-IUCAKERBSA-N 0 0 194.234 0.638 10 0 ACAERN Cc1cc(=O)n([C@H]2CCC(=O)C2)cn1 585385169 574020880 /nfs/dbraw/zinc/02/08/80/574020880.db2.gz REVXQVSWDWDQMU-QMMMGPOBSA-N 0 0 192.218 0.846 10 0 ACAERN O=c1ccncn1[C@H]1CCCC[C@H]1O 585385334 574020884 /nfs/dbraw/zinc/02/08/84/574020884.db2.gz YFHAKVRPSUSQTR-DTWKUNHWSA-N 0 0 194.234 0.719 10 0 ACAERN [NH3+][C@@H](Cc1ccc[nH]c1=S)C(=O)[O-] 104504095 574020885 /nfs/dbraw/zinc/02/08/85/574020885.db2.gz OGZXRYQIPSQZHQ-LURJTMIESA-N 0 0 198.247 0.325 10 0 ACAERN CN(C)c1ccc(=O)n(CC2CC2)n1 585383722 574020890 /nfs/dbraw/zinc/02/08/90/574020890.db2.gz BXFNJJPSVDUXFU-UHFFFAOYSA-N 0 0 193.250 0.719 10 0 ACAERN OC[C@@]12CCN(CC1(F)F)C2 258524204 574020952 /nfs/dbraw/zinc/02/09/52/574020952.db2.gz MORRFHKIJRUULX-LURJTMIESA-N 0 0 163.167 0.320 10 0 ACAERN Cc1cc(=O)n([C@@H]2COC(=O)C2)cn1 585385375 574020971 /nfs/dbraw/zinc/02/09/71/574020971.db2.gz ZCMCHYLHCSUXBW-ZETCQYMHSA-N 0 0 194.190 0.040 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc[nH]c1=S 104504795 574020980 /nfs/dbraw/zinc/02/09/80/574020980.db2.gz BZGCXFLBEIUXJA-QMMMGPOBSA-N 0 0 198.247 0.629 10 0 ACAERN Cc1cc(=O)n([C@@H]2CCOC2=O)cn1 585385369 574020995 /nfs/dbraw/zinc/02/09/95/574020995.db2.gz YZRDUJAAUGMOHP-SSDOTTSWSA-N 0 0 194.190 0.040 10 0 ACAERN COCC(=O)N1CC(CF)C1 585390454 574024139 /nfs/dbraw/zinc/02/41/39/574024139.db2.gz VFTCAKAQNRARKL-UHFFFAOYSA-N 0 0 161.176 0.061 10 0 ACAERN CCOC(=O)c1c[nH]c(=O)n1C(C)C 259278745 574023508 /nfs/dbraw/zinc/02/35/08/574023508.db2.gz GXJDPTMTVXXZEZ-UHFFFAOYSA-N 0 0 198.222 0.934 10 0 ACAERN Nc1cncc(-n2cc(Cl)cn2)n1 87725485 574023516 /nfs/dbraw/zinc/02/35/16/574023516.db2.gz QHVGUGQPZGFOFO-UHFFFAOYSA-N 0 0 195.613 0.898 10 0 ACAERN Nc1cccc(NC[C@H](O)C2CC2)[nH+]1 87726403 574023600 /nfs/dbraw/zinc/02/36/00/574023600.db2.gz ULQJLQQABRKISG-QMMMGPOBSA-N 0 0 193.250 0.847 10 0 ACAERN CCON[C@H]1COC[C@@H]1C 687975253 574023606 /nfs/dbraw/zinc/02/36/06/574023606.db2.gz UKJKJKKFEZRMLL-BQBZGAKWSA-N 0 0 145.202 0.562 10 0 ACAERN C[C@H](CO)Nc1cccc(N)[nH+]1 87725889 574023627 /nfs/dbraw/zinc/02/36/27/574023627.db2.gz AGEBFGZTRBVSRG-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN CC[C@H](CO)Nc1cccc(N)[nH+]1 87725881 574023633 /nfs/dbraw/zinc/02/36/33/574023633.db2.gz DJVASJISNUASDX-SSDOTTSWSA-N 0 0 181.239 0.847 10 0 ACAERN CO[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C(=O)[O-] 690096533 574023645 /nfs/dbraw/zinc/02/36/45/574023645.db2.gz UTCMSYQSSIDCIE-JGVFFNPUSA-N 0 0 185.223 0.180 10 0 ACAERN Cc1cc([C@](C)([NH3+])CO)c(F)cc1N 104516306 574023661 /nfs/dbraw/zinc/02/36/61/574023661.db2.gz RGPPWUWSILIQMO-SNVBAGLBSA-N 0 0 198.241 0.883 10 0 ACAERN Cc1cnc(N)c([C@@H]2COCCN2)c1 104510974 574023667 /nfs/dbraw/zinc/02/36/67/574023667.db2.gz ZFELIQYNEVGPTL-VIFPVBQESA-N 0 0 193.250 0.633 10 0 ACAERN COCCNC(=O)N1CC(CF)C1 585390357 574023671 /nfs/dbraw/zinc/02/36/71/574023671.db2.gz OBYDOGDHQPSCHN-UHFFFAOYSA-N 0 0 190.218 0.244 10 0 ACAERN CN(CC(C)(C)O)c1cncc(N)n1 87725123 574023678 /nfs/dbraw/zinc/02/36/78/574023678.db2.gz JUSRRYBQQCTVSH-UHFFFAOYSA-N 0 0 196.254 0.266 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1[NH2+]C1CCCC1 259277750 574023698 /nfs/dbraw/zinc/02/36/98/574023698.db2.gz OAVGTFZCDOAYMD-SFYZADRCSA-N 0 0 169.224 0.992 10 0 ACAERN COC(=O)[C@@H](C)Nc1cccc(N)n1 87725894 574023699 /nfs/dbraw/zinc/02/36/99/574023699.db2.gz DJZPRSGRILESHD-ZCFIWIBFSA-N 0 0 195.222 0.637 10 0 ACAERN CCCCn1cc(C=O)nn1 85271531 574023701 /nfs/dbraw/zinc/02/37/01/574023701.db2.gz HZAVPQZROQDLHA-UHFFFAOYSA-N 0 0 153.185 0.891 10 0 ACAERN Cc1cncc([C@](C)([NH3+])C(=O)[O-])c1 104512850 574023715 /nfs/dbraw/zinc/02/37/15/574023715.db2.gz COZOOBDWPRQHPJ-VIFPVBQESA-N 0 0 180.207 0.649 10 0 ACAERN Cc1ccc([C@](C)([NH3+])C(=O)[O-])cc1N 104515593 574023726 /nfs/dbraw/zinc/02/37/26/574023726.db2.gz ZSQJNXIKOUSNLJ-JTQLQIEISA-N 0 0 194.234 0.836 10 0 ACAERN Nc1cncc(NCC2CC(O)C2)n1 87724530 574023766 /nfs/dbraw/zinc/02/37/66/574023766.db2.gz RNJVNMXPRJVOOV-UHFFFAOYSA-N 0 0 194.238 0.242 10 0 ACAERN O=C(c1cc[nH]c1)C1(CO)CC1 259279095 574023780 /nfs/dbraw/zinc/02/37/80/574023780.db2.gz UVRQZTXXHTXUTJ-UHFFFAOYSA-N 0 0 165.192 0.970 10 0 ACAERN Cc1cc(Cn2cc(C=O)nn2)on1 85271789 574023798 /nfs/dbraw/zinc/02/37/98/574023798.db2.gz OMDITEDPRKXMEH-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN Cc1cc([C@@H]2C[NH2+]CCN2)cnc1N 104515956 574023808 /nfs/dbraw/zinc/02/38/08/574023808.db2.gz DVGAYJPFOCYMDA-VIFPVBQESA-N 0 0 192.266 0.206 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])c1cn(C)nc1C 128159088 574023824 /nfs/dbraw/zinc/02/38/24/574023824.db2.gz FBTFIZCTRDSHPT-QMMMGPOBSA-N 0 0 197.238 0.464 10 0 ACAERN CC(=O)CCc1cc(N)nc(=O)[nH]1 107287044 574023853 /nfs/dbraw/zinc/02/38/53/574023853.db2.gz HLGIYMRXJKVCMX-UHFFFAOYSA-N 0 0 181.195 0.286 10 0 ACAERN CO[C@@H]1C[N@@H+](C2CC2)C[C@H]1C(=O)[O-] 690096531 574023856 /nfs/dbraw/zinc/02/38/56/574023856.db2.gz UTCMSYQSSIDCIE-HTQZYQBOSA-N 0 0 185.223 0.180 10 0 ACAERN CNc1cncc(N)n1 87724143 574023857 /nfs/dbraw/zinc/02/38/57/574023857.db2.gz PUWHAVAGUXHOMD-UHFFFAOYSA-N 0 0 124.147 0.101 10 0 ACAERN C[C@H]1COCCN1c1cccc(N)[nH+]1 87726998 574023881 /nfs/dbraw/zinc/02/38/81/574023881.db2.gz IREKTAKYQCRCFF-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN Cc1c(N)noc1CS(C)(=O)=O 85278286 574023882 /nfs/dbraw/zinc/02/38/82/574023882.db2.gz LCHOFLOQRQYKND-UHFFFAOYSA-N 0 0 190.224 0.110 10 0 ACAERN Cn1ccc(Nc2cncc(N)n2)n1 87724552 574023891 /nfs/dbraw/zinc/02/38/91/574023891.db2.gz VGGBMBMSNWEVJH-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CC(C)(CO)Nc1cccc(N)[nH+]1 87725890 574023924 /nfs/dbraw/zinc/02/39/24/574023924.db2.gz WWUWGPOTLFILLM-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN C[C@H]1CN(c2cccc(N)[nH+]2)CCO1 87726751 574023963 /nfs/dbraw/zinc/02/39/63/574023963.db2.gz PKDSXYKWHUWSTB-QMMMGPOBSA-N 0 0 193.250 0.889 10 0 ACAERN CNC(=O)CCNc1cccc(N)[nH+]1 87726180 574023967 /nfs/dbraw/zinc/02/39/67/574023967.db2.gz DUJJZCMLQQFLPU-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN Nc1cncc(OC[C@@H]2CCOC2)n1 87725363 574023979 /nfs/dbraw/zinc/02/39/79/574023979.db2.gz ZVFJLFKIFJQHDQ-SSDOTTSWSA-N 0 0 195.222 0.474 10 0 ACAERN CC(C)(CO)Nc1cncc(N)n1 87724180 574023988 /nfs/dbraw/zinc/02/39/88/574023988.db2.gz GCSMLAMKSFCCJL-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN CCNC(=O)CNc1cccc(N)[nH+]1 87725905 574024006 /nfs/dbraw/zinc/02/40/06/574024006.db2.gz IRGNGLMRTMSZKX-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN COC(=O)C(N)=Cc1ccc(O)cc1 223894667 574024018 /nfs/dbraw/zinc/02/40/18/574024018.db2.gz VDCMBCHFWDCFOK-RMKNXTFCSA-N 0 0 193.202 0.865 10 0 ACAERN Nc1cncc(OC[C@@H]2CCCO2)n1 87725202 574024023 /nfs/dbraw/zinc/02/40/23/574024023.db2.gz VYVAQMLFLGPNPU-ZETCQYMHSA-N 0 0 195.222 0.617 10 0 ACAERN O=Cc1cn([C@@H]2CCCC[C@@H]2O)nn1 85271761 574024026 /nfs/dbraw/zinc/02/40/26/574024026.db2.gz WHTZDQAVUGIQJW-BDAKNGLRSA-N 0 0 195.222 0.567 10 0 ACAERN COc1ccc(F)cc1C(=O)C(N)=O 259277607 574024029 /nfs/dbraw/zinc/02/40/29/574024029.db2.gz YUJSHYVEAQTBNM-UHFFFAOYSA-N 0 0 197.165 0.502 10 0 ACAERN O=Cc1cn([C@@H]2CCOC2)nn1 85271680 574024031 /nfs/dbraw/zinc/02/40/31/574024031.db2.gz BSJMDUGWAYQBDA-SSDOTTSWSA-N 0 0 167.168 0.052 10 0 ACAERN Cc1cc(C)n(-c2cncc(N)n2)n1 87725478 574024050 /nfs/dbraw/zinc/02/40/50/574024050.db2.gz ATCDGJNIUCFOIA-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CSCCNc1cncc(N)n1 87724421 574024052 /nfs/dbraw/zinc/02/40/52/574024052.db2.gz XJTJGWZEUNJLED-UHFFFAOYSA-N 0 0 184.268 0.834 10 0 ACAERN Nc1cccc(NCCCO)[nH+]1 87725841 574024054 /nfs/dbraw/zinc/02/40/54/574024054.db2.gz HUBJJCINQDMWMM-UHFFFAOYSA-N 0 0 167.212 0.458 10 0 ACAERN CC[C@@](C)(CO)Nc1cncc(N)n1 87724480 574024069 /nfs/dbraw/zinc/02/40/69/574024069.db2.gz BXXVHXCFWHMTOO-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN CO[C@H]1C[N@@H+](C2CC2)C[C@@H]1C(=O)[O-] 690096536 574024070 /nfs/dbraw/zinc/02/40/70/574024070.db2.gz UTCMSYQSSIDCIE-YUMQZZPRSA-N 0 0 185.223 0.180 10 0 ACAERN CNC(=O)[C@@H](C)Nc1cccc(N)[nH+]1 87726184 574024071 /nfs/dbraw/zinc/02/40/71/574024071.db2.gz RSLBOLYZAXSNSL-ZCFIWIBFSA-N 0 0 194.238 0.210 10 0 ACAERN CN[C@@H](NN)c1ccc(F)c(F)c1 259278445 574024092 /nfs/dbraw/zinc/02/40/92/574024092.db2.gz PEDIHTCJYMGOSV-QMMMGPOBSA-N 0 0 187.193 0.646 10 0 ACAERN C[C@@H]1COCCN1c1cccc(N)[nH+]1 87726996 574024093 /nfs/dbraw/zinc/02/40/93/574024093.db2.gz IREKTAKYQCRCFF-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN CC[C@](C)(CO)Nc1cncc(N)n1 87724482 574024106 /nfs/dbraw/zinc/02/41/06/574024106.db2.gz BXXVHXCFWHMTOO-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN CCCCCN1CC[C@H](O)C1=O 259277693 574024112 /nfs/dbraw/zinc/02/41/12/574024112.db2.gz GJKDNOUSANPXSY-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN COC(=O)c1[nH]c(=O)ccc1N 258524334 574024113 /nfs/dbraw/zinc/02/41/13/574024113.db2.gz MSZYEHIPZGBHFT-UHFFFAOYSA-N 0 0 168.152 0.156 10 0 ACAERN Nc1cccc(NCC2CC(O)C2)[nH+]1 87726649 574024123 /nfs/dbraw/zinc/02/41/23/574024123.db2.gz WPTZMTQLIAXJRD-UHFFFAOYSA-N 0 0 193.250 0.847 10 0 ACAERN CC(C)c1c(N)nnn1CCF 87779116 574032523 /nfs/dbraw/zinc/03/25/23/574032523.db2.gz IPRCSBRIDWLUKR-UHFFFAOYSA-N 0 0 172.207 0.953 10 0 ACAERN OCc1cn2cccc(O)c2n1 258468891 574032524 /nfs/dbraw/zinc/03/25/24/574032524.db2.gz HWCGGJAKCXZRRT-UHFFFAOYSA-N 0 0 164.164 0.532 10 0 ACAERN COc1ncc(Cl)c2nc(N)nn12 143836016 574032541 /nfs/dbraw/zinc/03/25/41/574032541.db2.gz QYQKVLHYWFIURN-UHFFFAOYSA-N 0 0 199.601 0.369 10 0 ACAERN C(=C/c1ncc[nH]1)\c1ncon1 143795417 574032546 /nfs/dbraw/zinc/03/25/46/574032546.db2.gz ATSOHRQWCKEGFH-OWOJBTEDSA-N 0 0 162.152 0.963 10 0 ACAERN CCCC1(O)CN(CCF)C1 87777060 574033267 /nfs/dbraw/zinc/03/32/67/574033267.db2.gz IDIYPSKUKFNUDB-UHFFFAOYSA-N 0 0 161.220 0.803 10 0 ACAERN CC[C@H]1CN[C@@H](C)CS1(=O)=O 85312334 574032557 /nfs/dbraw/zinc/03/25/57/574032557.db2.gz FCXRJCADXXVKHP-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN S=c1[nH]nc2ccncn12 87780689 574032599 /nfs/dbraw/zinc/03/25/99/574032599.db2.gz FWXQHGCPQVZGDJ-UHFFFAOYSA-N 0 0 152.182 0.413 10 0 ACAERN CCC[C@H]1CS(=O)(=O)C[C@@H](C)N1 85312328 574032623 /nfs/dbraw/zinc/03/26/23/574032623.db2.gz PXZLCAPCEABQOR-SFYZADRCSA-N 0 0 191.296 0.562 10 0 ACAERN COC(=O)c1cc(NN)ccc1O 143794513 574032645 /nfs/dbraw/zinc/03/26/45/574032645.db2.gz CCPVYWOLZYMGLP-UHFFFAOYSA-N 0 0 182.179 0.464 10 0 ACAERN O=C1Cc2ccoc2CCN1 143721860 574032651 /nfs/dbraw/zinc/03/26/51/574032651.db2.gz HRQWXHNRTOQAQN-UHFFFAOYSA-N 0 0 151.165 0.494 10 0 ACAERN Nc1cncnc1N[C@H]1CCOC1 87783618 574032655 /nfs/dbraw/zinc/03/26/55/574032655.db2.gz VIMBFVJISVXPNE-LURJTMIESA-N 0 0 180.211 0.260 10 0 ACAERN CCc1c(N)nnn1CCF 87779113 574032684 /nfs/dbraw/zinc/03/26/84/574032684.db2.gz IRPAZJMCPXSICT-UHFFFAOYSA-N 0 0 158.180 0.392 10 0 ACAERN Cc1ccc([C@@H](NN)N(C)C)o1 259286942 574032704 /nfs/dbraw/zinc/03/27/04/574032704.db2.gz VJICEQGYKFUVPP-QMMMGPOBSA-N 0 0 169.228 0.612 10 0 ACAERN C[C@@H](O)c1cnn(CCF)c1 87777166 574032738 /nfs/dbraw/zinc/03/27/38/574032738.db2.gz NRRKZAZJTYHJDY-ZCFIWIBFSA-N 0 0 158.176 0.906 10 0 ACAERN Nc1cccnc1[S@](=O)CCF 87776954 574032752 /nfs/dbraw/zinc/03/27/52/574032752.db2.gz FDUGSNGQOFUJFS-LBPRGKRZSA-N 0 0 188.227 0.741 10 0 ACAERN Cc1c(N)nnn1CCF 87779112 574032758 /nfs/dbraw/zinc/03/27/58/574032758.db2.gz ABUDQTRFBOWVKE-UHFFFAOYSA-N 0 0 144.153 0.138 10 0 ACAERN CC1(C)OC(=O)[C@@](C)(CO)O1 143706597 574032786 /nfs/dbraw/zinc/03/27/86/574032786.db2.gz BWULFBGZLLWXPC-SSDOTTSWSA-N 0 0 160.169 0.047 10 0 ACAERN CC(C)[C@]12CNC(=O)[C@H]1C2 143734226 574032800 /nfs/dbraw/zinc/03/28/00/574032800.db2.gz YOQVUTPDNQZAPR-SVRRBLITSA-N 0 0 139.198 0.779 10 0 ACAERN O=C1c2ccccc2CN1CO 143817792 574032815 /nfs/dbraw/zinc/03/28/15/574032815.db2.gz MFSPMZUEGYDSDH-UHFFFAOYSA-N 0 0 163.176 0.592 10 0 ACAERN CCC[C@@H]1CS(=O)(=O)CCCN1 85315599 574032826 /nfs/dbraw/zinc/03/28/26/574032826.db2.gz DXITWGABKFBXBK-MRVPVSSYSA-N 0 0 191.296 0.563 10 0 ACAERN O=S1(=O)CCCN[C@@H]2CCC[C@@H]21 85315541 574032853 /nfs/dbraw/zinc/03/28/53/574032853.db2.gz NABQUBFHTWDHPR-SFYZADRCSA-N 0 0 189.280 0.316 10 0 ACAERN C[C@H](O)c1cnn(CCF)c1 87777165 574032863 /nfs/dbraw/zinc/03/28/63/574032863.db2.gz NRRKZAZJTYHJDY-LURJTMIESA-N 0 0 158.176 0.906 10 0 ACAERN C/C=C/C(=O)N[C@H]1CCOC1 87784309 574032878 /nfs/dbraw/zinc/03/28/78/574032878.db2.gz FPCTWIFWJITUIQ-AIYRYJHASA-N 0 0 155.197 0.468 10 0 ACAERN CCC1(O)CN(CCF)C1 87777059 574032889 /nfs/dbraw/zinc/03/28/89/574032889.db2.gz OXIULHUDFZCKKU-UHFFFAOYSA-N 0 0 147.193 0.413 10 0 ACAERN CC1(O)CN(CCF)C1 87777058 574032895 /nfs/dbraw/zinc/03/28/95/574032895.db2.gz VUVKNHWUZONZMW-UHFFFAOYSA-N 0 0 133.166 0.023 10 0 ACAERN CC[C@H]1CNCCCS1(=O)=O 85315602 574032902 /nfs/dbraw/zinc/03/29/02/574032902.db2.gz FWHMUOKYZDMVMN-ZETCQYMHSA-N 0 0 177.269 0.173 10 0 ACAERN COC(=O)C[C@H](C)[S@](=O)CCF 87776856 574032907 /nfs/dbraw/zinc/03/29/07/574032907.db2.gz SNIQAFGBFZOTMD-QTTZVWFDSA-N 0 0 196.243 0.656 10 0 ACAERN O=[S@@]([O-])CC[NH2+]Cc1ccccc1 143759682 574032930 /nfs/dbraw/zinc/03/29/30/574032930.db2.gz GQBSVOIVVKAQRF-UHFFFAOYSA-N 0 0 199.275 0.998 10 0 ACAERN Nc1cnccc1[S@](=O)CCF 87776958 574032934 /nfs/dbraw/zinc/03/29/34/574032934.db2.gz AJAVQUOHUFRPQQ-LBPRGKRZSA-N 0 0 188.227 0.741 10 0 ACAERN CCc1cn(CCF)c(=O)[nH]c1=O 87777388 574032965 /nfs/dbraw/zinc/03/29/65/574032965.db2.gz SVZYEKNGWASDQE-UHFFFAOYSA-N 0 0 186.186 0.069 10 0 ACAERN C[C@H]1[C@@H](C)NCCCS1(=O)=O 85315559 574032971 /nfs/dbraw/zinc/03/29/71/574032971.db2.gz XWVGHHAAXDNWDX-RQJHMYQMSA-N 0 0 177.269 0.172 10 0 ACAERN NC(=S)c1nccn1CCF 87777198 574032979 /nfs/dbraw/zinc/03/29/79/574032979.db2.gz GRPVQMRZLSWNOD-UHFFFAOYSA-N 0 0 173.216 0.487 10 0 ACAERN CC[C@H]1NCCCS(=O)(=O)[C@@H]1C 85315629 574032990 /nfs/dbraw/zinc/03/29/90/574032990.db2.gz RBKULWSZZTXVHT-HTQZYQBOSA-N 0 0 191.296 0.562 10 0 ACAERN CC[C@@H]1NCCCS(=O)(=O)[C@H]1C 85315628 574033002 /nfs/dbraw/zinc/03/30/02/574033002.db2.gz RBKULWSZZTXVHT-YUMQZZPRSA-N 0 0 191.296 0.562 10 0 ACAERN C=CC(=O)N[C@H]1CCOC1 87784326 574033014 /nfs/dbraw/zinc/03/30/14/574033014.db2.gz DNTZFCVLHWTBGB-LURJTMIESA-N 0 0 141.170 0.078 10 0 ACAERN C[C@H]1NCCCS(=O)(=O)[C@@H]1C 85315561 574033060 /nfs/dbraw/zinc/03/30/60/574033060.db2.gz XWVGHHAAXDNWDX-RNFRBKRXSA-N 0 0 177.269 0.172 10 0 ACAERN CCC1=NO[C@@H]2[C@@H](O)CC(=O)[C@H]12 143736985 574033062 /nfs/dbraw/zinc/03/30/62/574033062.db2.gz DXGYDYBBEJZEBB-BIIVOSGPSA-N 0 0 169.180 0.101 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CCOC1 87784307 574033070 /nfs/dbraw/zinc/03/30/70/574033070.db2.gz FPCTWIFWJITUIQ-TYWZFMJISA-N 0 0 155.197 0.468 10 0 ACAERN CC(C)C1(O)CN(CCF)C1 87777061 574033082 /nfs/dbraw/zinc/03/30/82/574033082.db2.gz DLKLPSMXXDPHLC-UHFFFAOYSA-N 0 0 161.220 0.659 10 0 ACAERN CC[C@H]1CS(=O)(=O)CCCN1 85315598 574033090 /nfs/dbraw/zinc/03/30/90/574033090.db2.gz OEHDWORWNWSOFW-ZETCQYMHSA-N 0 0 177.269 0.173 10 0 ACAERN O=C1Cc2cc[nH]c2CCN1 143770539 574033104 /nfs/dbraw/zinc/03/31/04/574033104.db2.gz IQYDSURDJWVERP-UHFFFAOYSA-N 0 0 150.181 0.230 10 0 ACAERN COCC(=O)N(C)CCOC(C)C 87782740 574033123 /nfs/dbraw/zinc/03/31/23/574033123.db2.gz RVNMEDHITZREJI-UHFFFAOYSA-N 0 0 189.255 0.516 10 0 ACAERN CC[C@@]12C[C@@H](CO1)[C@@H](CO)C[C@@H]2O 143837926 574033125 /nfs/dbraw/zinc/03/31/25/574033125.db2.gz QEQMJIAEHVRJPG-KATARQTJSA-N 0 0 186.251 0.545 10 0 ACAERN C[C@H]1CCCn2c1ncc(N)c2=O 143780822 574033140 /nfs/dbraw/zinc/03/31/40/574033140.db2.gz LTTPYJTUNZZDJI-LURJTMIESA-N 0 0 179.223 0.723 10 0 ACAERN Cc1ccc([C@H](NN)N(C)C)o1 259286939 574033208 /nfs/dbraw/zinc/03/32/08/574033208.db2.gz VJICEQGYKFUVPP-MRVPVSSYSA-N 0 0 169.228 0.612 10 0 ACAERN CCC[C@H](O)C(=O)COC 143719557 574033210 /nfs/dbraw/zinc/03/32/10/574033210.db2.gz LCSLNFMHURZRSC-LURJTMIESA-N 0 0 146.186 0.363 10 0 ACAERN Cn1c2c([nH]c1=O)CC(C)(C)CC2=O 143812513 574033225 /nfs/dbraw/zinc/03/32/25/574033225.db2.gz LHHIHLKRWJRESG-UHFFFAOYSA-N 0 0 194.234 0.869 10 0 ACAERN Cc1nn(C)c(N[C@H]2CCOC2)c1N 87783380 574032507 /nfs/dbraw/zinc/03/25/07/574032507.db2.gz LLPNRVGXQOGVFU-ZETCQYMHSA-N 0 0 196.254 0.512 10 0 ACAERN O=S1(=O)CCCN[C@H]2CCC[C@H]21 85315540 574033271 /nfs/dbraw/zinc/03/32/71/574033271.db2.gz NABQUBFHTWDHPR-JGVFFNPUSA-N 0 0 189.280 0.316 10 0 ACAERN CO[C@@H](C)C[C@@H](O)c1ccnn1C 128180288 574033290 /nfs/dbraw/zinc/03/32/90/574033290.db2.gz GOHBAJWOYFOWGM-IONNQARKSA-N 0 0 184.239 0.879 10 0 ACAERN CO[C@@]1(C)C=CC(=O)N1 143742589 574033293 /nfs/dbraw/zinc/03/32/93/574033293.db2.gz KPNRDKUQFLOCFD-LURJTMIESA-N 0 0 127.143 0.035 10 0 ACAERN Nc1ccc(N[C@@H]2CCOC2)cn1 87783548 574033299 /nfs/dbraw/zinc/03/32/99/574033299.db2.gz UUZLULWIXGAEGX-MRVPVSSYSA-N 0 0 179.223 0.865 10 0 ACAERN Nc1ccc(N[C@H]2CCOC2)cn1 87783550 574033308 /nfs/dbraw/zinc/03/33/08/574033308.db2.gz UUZLULWIXGAEGX-QMMMGPOBSA-N 0 0 179.223 0.865 10 0 ACAERN CC(C)CC1=NC(=O)C(C(N)=O)N1 143785107 574033343 /nfs/dbraw/zinc/03/33/43/574033343.db2.gz IISPFPHTFHZQGC-UHFFFAOYSA-N 0 0 183.211 0.413 10 0 ACAERN CC[C@@H]1NCCCS(=O)(=O)[C@@H]1C 85315630 574033347 /nfs/dbraw/zinc/03/33/47/574033347.db2.gz RBKULWSZZTXVHT-SFYZADRCSA-N 0 0 191.296 0.562 10 0 ACAERN CC(=O)O[C@H]1CCCC(=O)[C@@H]1O 143720795 574033469 /nfs/dbraw/zinc/03/34/69/574033469.db2.gz IZQWFXVARKNDIB-YUMQZZPRSA-N 0 0 172.180 0.032 10 0 ACAERN CC(C)N1C=C(C(N)=O)CCC1=O 143796727 574033486 /nfs/dbraw/zinc/03/34/86/574033486.db2.gz UYXOXMORNWUTHC-UHFFFAOYSA-N 0 0 182.223 0.386 10 0 ACAERN CCC[C@@H](O)C(=O)COC 143719769 574033498 /nfs/dbraw/zinc/03/34/98/574033498.db2.gz LCSLNFMHURZRSC-ZCFIWIBFSA-N 0 0 146.186 0.363 10 0 ACAERN C[C@H]([NH3+])CCSCC(=O)[O-] 85316437 574033514 /nfs/dbraw/zinc/03/35/14/574033514.db2.gz YQWOOFKNSKOUMC-YFKPBYRVSA-N 0 0 163.242 0.542 10 0 ACAERN CCC1CN(NC)C1 220895028 574033526 /nfs/dbraw/zinc/03/35/26/574033526.db2.gz LHRPZXPACUYHIC-UHFFFAOYSA-N 0 0 114.192 0.463 10 0 ACAERN Nc1c[nH]c(C(=O)N[C@@H]2CCOC2)c1 87782826 574033667 /nfs/dbraw/zinc/03/36/67/574033667.db2.gz KRBYYIIRJOAFCX-SSDOTTSWSA-N 0 0 195.222 0.116 10 0 ACAERN COC(=O)CNc1cccc(O)c1 143829100 574033670 /nfs/dbraw/zinc/03/36/70/574033670.db2.gz VUWJQSJJHLKILR-UHFFFAOYSA-N 0 0 181.191 0.977 10 0 ACAERN CCC[C@H]1CS(=O)(=O)CCCN1 85315600 574033721 /nfs/dbraw/zinc/03/37/21/574033721.db2.gz DXITWGABKFBXBK-QMMMGPOBSA-N 0 0 191.296 0.563 10 0 ACAERN NC(=O)Nc1ccc2nccn2n1 143772269 574033735 /nfs/dbraw/zinc/03/37/35/574033735.db2.gz RRXZNRDICSYYSC-UHFFFAOYSA-N 0 0 177.167 0.220 10 0 ACAERN Cc1ccc(CO)nc1N(C)C 143726120 574033738 /nfs/dbraw/zinc/03/37/38/574033738.db2.gz FYWYSPHDIKJOCD-UHFFFAOYSA-N 0 0 166.224 0.948 10 0 ACAERN C[C@@H]1CCCn2c1ncc(N)c2=O 143780603 574033786 /nfs/dbraw/zinc/03/37/86/574033786.db2.gz LTTPYJTUNZZDJI-ZCFIWIBFSA-N 0 0 179.223 0.723 10 0 ACAERN Cc1cc2n[nH]c(=S)n2cn1 87780685 574033787 /nfs/dbraw/zinc/03/37/87/574033787.db2.gz HMWMRWOKXVSOOY-UHFFFAOYSA-N 0 0 166.209 0.721 10 0 ACAERN COC[C@H](O)CCCF 87777023 574033803 /nfs/dbraw/zinc/03/38/03/574033803.db2.gz SCMBSMNXZAUAJF-ZCFIWIBFSA-N 0 0 136.166 0.743 10 0 ACAERN C[C@@H]1NCCCS(=O)(=O)[C@@H]1C 85315562 574033846 /nfs/dbraw/zinc/03/38/46/574033846.db2.gz XWVGHHAAXDNWDX-NKWVEPMBSA-N 0 0 177.269 0.172 10 0 ACAERN Nc1cncnc1N[C@@H]1CCOC1 87783617 574033851 /nfs/dbraw/zinc/03/38/51/574033851.db2.gz VIMBFVJISVXPNE-ZCFIWIBFSA-N 0 0 180.211 0.260 10 0 ACAERN C=CC(=O)N[C@@H]1CCOC1 87784324 574033869 /nfs/dbraw/zinc/03/38/69/574033869.db2.gz DNTZFCVLHWTBGB-ZCFIWIBFSA-N 0 0 141.170 0.078 10 0 ACAERN Cc1nn(CCF)c(C)c1CO 87777159 574033875 /nfs/dbraw/zinc/03/38/75/574033875.db2.gz DRCRFYWHODRRMQ-UHFFFAOYSA-N 0 0 172.203 0.962 10 0 ACAERN CC[C@H]1NCCCS(=O)(=O)[C@H]1C 85315627 574033882 /nfs/dbraw/zinc/03/38/82/574033882.db2.gz RBKULWSZZTXVHT-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN CO[C@]1(C)C=CC(=O)N1 143742777 574033884 /nfs/dbraw/zinc/03/38/84/574033884.db2.gz KPNRDKUQFLOCFD-ZCFIWIBFSA-N 0 0 127.143 0.035 10 0 ACAERN OC[C@@H]1C=C[C@H](c2c[nH]cn2)O1 143721718 574033885 /nfs/dbraw/zinc/03/38/85/574033885.db2.gz HEMGRVKDPOHTKI-POYBYMJQSA-N 0 0 166.180 0.398 10 0 ACAERN COC(=O)/C=C1/C[C@@H](O)C(C)(C)O1 143811782 574033906 /nfs/dbraw/zinc/03/39/06/574033906.db2.gz AQMMFJMLWOZTGQ-KXTMECRCSA-N 0 0 186.207 0.603 10 0 ACAERN CC[C@@H]1N[C@@H](C)CS(=O)(=O)[C@@H]1C 85312400 574033917 /nfs/dbraw/zinc/03/39/17/574033917.db2.gz BGOPICRJYQIOLY-RNJXMRFFSA-N 0 0 191.296 0.560 10 0 ACAERN Nc1cccnc1[S@@](=O)CCF 87776953 574033926 /nfs/dbraw/zinc/03/39/26/574033926.db2.gz FDUGSNGQOFUJFS-GFCCVEGCSA-N 0 0 188.227 0.741 10 0 ACAERN Nc1c[nH]c(C(=O)N[C@H]2CCOC2)c1 87782828 574033966 /nfs/dbraw/zinc/03/39/66/574033966.db2.gz KRBYYIIRJOAFCX-ZETCQYMHSA-N 0 0 195.222 0.116 10 0 ACAERN Nc1cnc(N[C@H]2CCOC2)nc1 87783177 574033970 /nfs/dbraw/zinc/03/39/70/574033970.db2.gz IXXZAYSZFHBYIZ-ZETCQYMHSA-N 0 0 180.211 0.260 10 0 ACAERN OC1(C2CC2)CN(CCF)C1 87777062 574033979 /nfs/dbraw/zinc/03/39/79/574033979.db2.gz SGJCLSRNMIZKNO-UHFFFAOYSA-N 0 0 159.204 0.413 10 0 ACAERN Nc1nnc(-c2sccc2N)o1 143837730 574033987 /nfs/dbraw/zinc/03/39/87/574033987.db2.gz GXUSOAUCAWTTRZ-UHFFFAOYSA-N 0 0 182.208 0.963 10 0 ACAERN O=C1C(NO)=Nc2ncccc21 143819454 574033999 /nfs/dbraw/zinc/03/39/99/574033999.db2.gz BAXFVSAVYXFMHU-UHFFFAOYSA-N 0 0 163.136 0.287 10 0 ACAERN Nc1cnccc1[S@@](=O)CCF 87776957 574034005 /nfs/dbraw/zinc/03/40/05/574034005.db2.gz AJAVQUOHUFRPQQ-GFCCVEGCSA-N 0 0 188.227 0.741 10 0 ACAERN COc1nc(C)cc(=O)n1CCF 87777389 574034038 /nfs/dbraw/zinc/03/40/38/574034038.db2.gz XCSIXRDPBCLORU-UHFFFAOYSA-N 0 0 186.186 0.530 10 0 ACAERN Nc1nnn(CCF)c1C1CC1 87779122 574034052 /nfs/dbraw/zinc/03/40/52/574034052.db2.gz IVPYBBCCRKXSFE-UHFFFAOYSA-N 0 0 170.191 0.707 10 0 ACAERN Nc1cnc(N[C@@H]2CCOC2)nc1 87783175 574034092 /nfs/dbraw/zinc/03/40/92/574034092.db2.gz IXXZAYSZFHBYIZ-SSDOTTSWSA-N 0 0 180.211 0.260 10 0 ACAERN CO[C@@H](C)C[C@H](O)c1ccnn1C 128179783 574034108 /nfs/dbraw/zinc/03/41/08/574034108.db2.gz GOHBAJWOYFOWGM-CBAPKCEASA-N 0 0 184.239 0.879 10 0 ACAERN CO[C@H](C)C[C@H](O)c1ccnn1C 128180033 574034133 /nfs/dbraw/zinc/03/41/33/574034133.db2.gz GOHBAJWOYFOWGM-APPZFPTMSA-N 0 0 184.239 0.879 10 0 ACAERN COC[C@@H](O)CCCF 87777024 574034152 /nfs/dbraw/zinc/03/41/52/574034152.db2.gz SCMBSMNXZAUAJF-LURJTMIESA-N 0 0 136.166 0.743 10 0 ACAERN Cc1nn(C)c(N[C@@H]2CCOC2)c1N 87783378 574034156 /nfs/dbraw/zinc/03/41/56/574034156.db2.gz LLPNRVGXQOGVFU-SSDOTTSWSA-N 0 0 196.254 0.512 10 0 ACAERN Nc1cccnc1N[C@H]1CCOC1 87783168 574034171 /nfs/dbraw/zinc/03/41/71/574034171.db2.gz KZBKNIARZJPINL-ZETCQYMHSA-N 0 0 179.223 0.865 10 0 ACAERN O=Cc1cn(CCF)nn1 87779070 574034184 /nfs/dbraw/zinc/03/41/84/574034184.db2.gz RWBWTDDJJKNBMI-UHFFFAOYSA-N 0 0 143.121 0.060 10 0 ACAERN CCn1nc(N)c2c1CCOC2 258468964 574034191 /nfs/dbraw/zinc/03/41/91/574034191.db2.gz HYVJVHJTRBVVDK-UHFFFAOYSA-N 0 0 167.212 0.558 10 0 ACAERN CO[C@H](C)C[C@@H](O)c1ccnn1C 128180490 574034195 /nfs/dbraw/zinc/03/41/95/574034195.db2.gz GOHBAJWOYFOWGM-VXNVDRBHSA-N 0 0 184.239 0.879 10 0 ACAERN CCCn1nncc1[C@@H](O)CCOC 128178683 574034243 /nfs/dbraw/zinc/03/42/43/574034243.db2.gz HNPXXJRNNHYKNM-VIFPVBQESA-N 0 0 199.254 0.758 10 0 ACAERN C/C=C1\NC(=S)N(C)C1=O 224046994 574034261 /nfs/dbraw/zinc/03/42/61/574034261.db2.gz YBALTJUHXNZRJT-ARJAWSKDSA-N 0 0 156.210 0.237 10 0 ACAERN C[C@@H]1NCCCS(=O)(=O)[C@H]1C 85315560 574034281 /nfs/dbraw/zinc/03/42/81/574034281.db2.gz XWVGHHAAXDNWDX-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN O=S1(=O)CCCN[C@H]2CCC[C@@H]21 85315542 574034290 /nfs/dbraw/zinc/03/42/90/574034290.db2.gz NABQUBFHTWDHPR-YUMQZZPRSA-N 0 0 189.280 0.316 10 0 ACAERN C[C@@H]([NH3+])CCSCC(=O)[O-] 85316438 574034309 /nfs/dbraw/zinc/03/43/09/574034309.db2.gz YQWOOFKNSKOUMC-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN CCOC(=O)[C@@H](C)NCC(C)(C)O 49373466 574034310 /nfs/dbraw/zinc/03/43/10/574034310.db2.gz BNPNECXEJRYXJW-SSDOTTSWSA-N 0 0 189.255 0.299 10 0 ACAERN NOC[C@@H](O)C1CCCC1 258468974 574034324 /nfs/dbraw/zinc/03/43/24/574034324.db2.gz HYZWEFYUUHLRMT-SSDOTTSWSA-N 0 0 145.202 0.428 10 0 ACAERN CC[C@@H]1CNCCCS1(=O)=O 85315601 574034333 /nfs/dbraw/zinc/03/43/33/574034333.db2.gz FWHMUOKYZDMVMN-SSDOTTSWSA-N 0 0 177.269 0.173 10 0 ACAERN Cc1cn(-c2ncnc(F)c2N)cn1 716962903 574034340 /nfs/dbraw/zinc/03/43/40/574034340.db2.gz AALZNTVJIISRKT-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Cc1nnc(C=O)nc1C 258468947 574034347 /nfs/dbraw/zinc/03/43/47/574034347.db2.gz HYDWGEVYNYQFAS-UHFFFAOYSA-N 0 0 137.142 0.301 10 0 ACAERN CC[C@@H]1CS(=O)(=O)CCCN1 85315597 574034349 /nfs/dbraw/zinc/03/43/49/574034349.db2.gz OEHDWORWNWSOFW-SSDOTTSWSA-N 0 0 177.269 0.173 10 0 ACAERN CC[C@@H]1N[C@@H](C)CS(=O)(=O)[C@H]1C 85312396 574034388 /nfs/dbraw/zinc/03/43/88/574034388.db2.gz BGOPICRJYQIOLY-FXQIFTODSA-N 0 0 191.296 0.560 10 0 ACAERN O=S1(=O)CCCN[C@@H]2CCC[C@H]21 85315539 574034392 /nfs/dbraw/zinc/03/43/92/574034392.db2.gz NABQUBFHTWDHPR-HTQZYQBOSA-N 0 0 189.280 0.316 10 0 ACAERN C[C@H]1CC(=O)CCN1[C@@H]1CCOC1 87787522 574034461 /nfs/dbraw/zinc/03/44/61/574034461.db2.gz NIAMKVUSQCUEHV-DTWKUNHWSA-N 0 0 183.251 0.829 10 0 ACAERN NOC[C@H](O)C1CCCC1 258468976 574034465 /nfs/dbraw/zinc/03/44/65/574034465.db2.gz HYZWEFYUUHLRMT-ZETCQYMHSA-N 0 0 145.202 0.428 10 0 ACAERN c1cnc(CN[C@@H]2CCOC2)nc1 87786472 574034476 /nfs/dbraw/zinc/03/44/76/574034476.db2.gz YBVAIRGJSCVQCF-MRVPVSSYSA-N 0 0 179.223 0.355 10 0 ACAERN c1nsc(N[C@@H]2CCOC2)n1 87788101 574034513 /nfs/dbraw/zinc/03/45/13/574034513.db2.gz DRMPUPYQPPZNJC-RXMQYKEDSA-N 0 0 171.225 0.739 10 0 ACAERN CCOC(=O)[C@H](C)Nc1ccncn1 49374037 574034518 /nfs/dbraw/zinc/03/45/18/574034518.db2.gz RDEXNMSOOGKBFV-ZETCQYMHSA-N 0 0 195.222 0.840 10 0 ACAERN CCONCCn1ccnc1 393609105 574034527 /nfs/dbraw/zinc/03/45/27/574034527.db2.gz DLGHGPUEOFVLLK-UHFFFAOYSA-N 0 0 155.201 0.424 10 0 ACAERN CCOC(=O)[C@@H](C)NCCCOC 49372318 574034533 /nfs/dbraw/zinc/03/45/33/574034533.db2.gz HKTYFUWQONUZQL-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN C[C@H]([NH2+][C@H](C)C(=O)[O-])c1cc[nH]n1 49358202 574034576 /nfs/dbraw/zinc/03/45/76/574034576.db2.gz KEZLURGQKPSSIL-NTSWFWBYSA-N 0 0 183.211 0.533 10 0 ACAERN CNc1nc(C)nc2oncc12 87792606 574034584 /nfs/dbraw/zinc/03/45/84/574034584.db2.gz IBOLBOLVUPBLHS-UHFFFAOYSA-N 0 0 164.168 0.968 10 0 ACAERN CCOC(=O)[C@@H](C)NC[C@H](O)CC 49373441 574034630 /nfs/dbraw/zinc/03/46/30/574034630.db2.gz FMISUYJLOUFQCR-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN COc1cc(O)c(CO)cc1CO 197915744 574034643 /nfs/dbraw/zinc/03/46/43/574034643.db2.gz YUVKJEVKLHYYLD-UHFFFAOYSA-N 0 0 184.191 0.385 10 0 ACAERN c1cnc(CN[C@H]2CCOC2)nc1 87786474 574034677 /nfs/dbraw/zinc/03/46/77/574034677.db2.gz YBVAIRGJSCVQCF-QMMMGPOBSA-N 0 0 179.223 0.355 10 0 ACAERN C[C@H]([NH2+][C@H](C)c1cc[nH]n1)C(=O)[O-] 49358199 574034709 /nfs/dbraw/zinc/03/47/09/574034709.db2.gz KEZLURGQKPSSIL-RITPCOANSA-N 0 0 183.211 0.533 10 0 ACAERN O=C(NCCO)OCC1CCCC1 258469985 574034742 /nfs/dbraw/zinc/03/47/42/574034742.db2.gz AGRKVJOOIVJIAM-UHFFFAOYSA-N 0 0 187.239 0.895 10 0 ACAERN O=c1[nH][nH]c(=S)n1[C@@H]1CCOC1 87789409 574034743 /nfs/dbraw/zinc/03/47/43/574034743.db2.gz JLECGBGWHCXTQO-SCSAIBSYSA-N 0 0 187.224 0.195 10 0 ACAERN c1nc2c(c(N3CCC3)n1)CNC2 259287969 574034761 /nfs/dbraw/zinc/03/47/61/574034761.db2.gz AVUOGODTOHLRCX-UHFFFAOYSA-N 0 0 176.223 0.290 10 0 ACAERN NC(=O)OCCNc1ccccc1N 128200440 574034763 /nfs/dbraw/zinc/03/47/63/574034763.db2.gz XGMHBJAZKOCQSU-UHFFFAOYSA-N 0 0 195.222 0.776 10 0 ACAERN C[C@@H]1CNC[C@@H](C)S(=O)(=O)C1 85339893 574039152 /nfs/dbraw/zinc/03/91/52/574039152.db2.gz BMQMEROCKPDZQJ-RNFRBKRXSA-N 0 0 177.269 0.029 10 0 ACAERN CNc1cc(NCC(=O)OC)ncn1 87808160 574039157 /nfs/dbraw/zinc/03/91/57/574039157.db2.gz RGLBATVWUQUVHJ-UHFFFAOYSA-N 0 0 196.210 0.103 10 0 ACAERN COC(=O)[C@H](C)C[C@@H]1CCCNC1=O 215514050 574039158 /nfs/dbraw/zinc/03/91/58/574039158.db2.gz SJXVONBSMINWRW-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN COC(=O)C[C@H]1NC(=O)CC1(C)C 215519456 574039181 /nfs/dbraw/zinc/03/91/81/574039181.db2.gz BSAJRJWABMDJME-ZCFIWIBFSA-N 0 0 185.223 0.464 10 0 ACAERN CC[C@@H]1CNC[C@@H](C)CS1(=O)=O 85340030 574039187 /nfs/dbraw/zinc/03/91/87/574039187.db2.gz ALCTXEWJUIXBRQ-HTQZYQBOSA-N 0 0 191.296 0.419 10 0 ACAERN CCN(C)c1cc(N)nc(N)n1 87808749 574039199 /nfs/dbraw/zinc/03/91/99/574039199.db2.gz YSPCUXONSMHGHK-UHFFFAOYSA-N 0 0 167.216 0.097 10 0 ACAERN CNc1cncc(NCCCO)n1 87808539 574039214 /nfs/dbraw/zinc/03/92/14/574039214.db2.gz FUFVYWXLAIMFEJ-UHFFFAOYSA-N 0 0 182.227 0.313 10 0 ACAERN C[C@H]1CC(=O)N(Cc2ncc[nH]2)C1=O 112605035 574039226 /nfs/dbraw/zinc/03/92/26/574039226.db2.gz CURIUHGRTVHFFU-LURJTMIESA-N 0 0 193.206 0.305 10 0 ACAERN Cc1cnc(N)nc1N(C)C1CC1 87808906 574039229 /nfs/dbraw/zinc/03/92/29/574039229.db2.gz CKKVSTWNPVYWKQ-UHFFFAOYSA-N 0 0 178.239 0.966 10 0 ACAERN CNc1cncc(NCC(=O)OC)n1 87808177 574039253 /nfs/dbraw/zinc/03/92/53/574039253.db2.gz DUXQMEPGRHYMPG-UHFFFAOYSA-N 0 0 196.210 0.103 10 0 ACAERN C[C@@H]1NCC[C@@H](C)S(=O)(=O)[C@H]1C 85344212 574039990 /nfs/dbraw/zinc/03/99/90/574039990.db2.gz FDIZKHGQLKMSOH-CSMHCCOUSA-N 0 0 191.296 0.560 10 0 ACAERN CNc1ncnc(N[C@H](C)CO)c1C 87811505 574039286 /nfs/dbraw/zinc/03/92/86/574039286.db2.gz VFEIDIJBRNPYIS-ZCFIWIBFSA-N 0 0 196.254 0.619 10 0 ACAERN CC[C@H]1CNC[C@@H](C)CS1(=O)=O 85340032 574039303 /nfs/dbraw/zinc/03/93/03/574039303.db2.gz ALCTXEWJUIXBRQ-SFYZADRCSA-N 0 0 191.296 0.419 10 0 ACAERN O=C1C[C@H](C2CCCC2)C(=O)N1 112557487 574040026 /nfs/dbraw/zinc/04/00/26/574040026.db2.gz GSLAHOUMXIWQBZ-SSDOTTSWSA-N 0 0 167.208 0.839 10 0 ACAERN CNc1cn2ccnc2c(NC)n1 87807308 574039327 /nfs/dbraw/zinc/03/93/27/574039327.db2.gz KIQLVUBHOXNCMW-UHFFFAOYSA-N 0 0 177.211 0.813 10 0 ACAERN CC[C@H](CO)Nc1cncc(NC)n1 87810770 574039330 /nfs/dbraw/zinc/03/93/30/574039330.db2.gz HVACSWUSHCKYNF-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN Cc1c(N)ncnc1N[C@H](C)CO 87811422 574039337 /nfs/dbraw/zinc/03/93/37/574039337.db2.gz SXBYPAVBFOKGND-RXMQYKEDSA-N 0 0 182.227 0.160 10 0 ACAERN CC[C@H](CO)Nc1ncnc(N)c1C 87810738 574039357 /nfs/dbraw/zinc/03/93/57/574039357.db2.gz NFRBBTGYPWGVCY-SSDOTTSWSA-N 0 0 196.254 0.550 10 0 ACAERN C[C@H](C1CC1)[C@@H]1CC(=O)NC1=O 112557532 574039396 /nfs/dbraw/zinc/03/93/96/574039396.db2.gz MAILNIAYEFFWKM-VDTYLAMSSA-N 0 0 167.208 0.695 10 0 ACAERN CNc1cncc(N[C@@H](C)COC)n1 87807839 574039408 /nfs/dbraw/zinc/03/94/08/574039408.db2.gz QDGYPAYWHVMQSL-ZETCQYMHSA-N 0 0 196.254 0.965 10 0 ACAERN CC[C@H](CO)Nc1ccnc(NC)n1 87810836 574039418 /nfs/dbraw/zinc/03/94/18/574039418.db2.gz ROSHCARYSUQNKP-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN COC(=O)C[C@H](C)[C@H]1CCCNC1=O 215514312 574039419 /nfs/dbraw/zinc/03/94/19/574039419.db2.gz PTMGAEQWZRQPSF-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN CCN(C)c1nc(N)nc(Cl)n1 87808715 574039424 /nfs/dbraw/zinc/03/94/24/574039424.db2.gz NRHAWHFIFLXCBQ-UHFFFAOYSA-N 0 0 187.634 0.563 10 0 ACAERN O=C1C/C(=C2\CCSC2)C(=O)N1 112557204 574040035 /nfs/dbraw/zinc/04/00/35/574040035.db2.gz YZQXHINWHAAFAR-WAYWQWQTSA-N 0 0 183.232 0.466 10 0 ACAERN CCCN1C[C@H](CCO)COC1=O 259294253 574039442 /nfs/dbraw/zinc/03/94/42/574039442.db2.gz LEMTWOYNPMYJNN-QMMMGPOBSA-N 0 0 187.239 0.847 10 0 ACAERN CN[C@H](C(=O)OC)[C@@H]1CCSC1 215520718 574039451 /nfs/dbraw/zinc/03/94/51/574039451.db2.gz NHFDIHZSGULJJS-RQJHMYQMSA-N 0 0 189.280 0.501 10 0 ACAERN CCN(C)c1cc(NC)ncn1 87808724 574039468 /nfs/dbraw/zinc/03/94/68/574039468.db2.gz TZGMVTWCYWVPIM-UHFFFAOYSA-N 0 0 166.228 0.974 10 0 ACAERN CCc1c(N)ncnc1N[C@H](C)CO 87811344 574040041 /nfs/dbraw/zinc/04/00/41/574040041.db2.gz KVDJJANFQFBOIF-ZCFIWIBFSA-N 0 0 196.254 0.414 10 0 ACAERN COC[C@H](C)Nc1cc(N)nc(N)n1 87807835 574039500 /nfs/dbraw/zinc/03/95/00/574039500.db2.gz CSVNAFRNGACURR-YFKPBYRVSA-N 0 0 197.242 0.088 10 0 ACAERN CC(C)[C@H](C)[C@H]1CC(=O)NC1=O 112557419 574039519 /nfs/dbraw/zinc/03/95/19/574039519.db2.gz PBRNSUMDSXFWBR-NKWVEPMBSA-N 0 0 169.224 0.941 10 0 ACAERN CCNc1nc(NC)nc(OCC)n1 87807306 574039525 /nfs/dbraw/zinc/03/95/25/574039525.db2.gz PKOHJUSKOIMKNG-UHFFFAOYSA-N 0 0 197.242 0.744 10 0 ACAERN CCc1c(N)ncnc1N[C@@H](C)CO 87811342 574039526 /nfs/dbraw/zinc/03/95/26/574039526.db2.gz KVDJJANFQFBOIF-LURJTMIESA-N 0 0 196.254 0.414 10 0 ACAERN COC(=O)Nc1nnc(C)[nH]1 112703162 574039527 /nfs/dbraw/zinc/03/95/27/574039527.db2.gz XBCBYYJXWZDIJZ-UHFFFAOYSA-N 0 0 156.145 0.291 10 0 ACAERN Cc1cnc(N)nc1NC(C)(C)CO 87810930 574039593 /nfs/dbraw/zinc/03/95/93/574039593.db2.gz HZZTZUQMFBBXNB-UHFFFAOYSA-N 0 0 196.254 0.550 10 0 ACAERN CCNc1nc(N)cn2ccnc12 87807421 574039599 /nfs/dbraw/zinc/03/95/99/574039599.db2.gz RPAFLCWWSNFLRF-UHFFFAOYSA-N 0 0 177.211 0.743 10 0 ACAERN CC[C@@H](CO)Nc1cncc(NC)n1 87810768 574039610 /nfs/dbraw/zinc/03/96/10/574039610.db2.gz HVACSWUSHCKYNF-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN CN(c1nc(N)ncc1F)C1CC1 87808853 574039632 /nfs/dbraw/zinc/03/96/32/574039632.db2.gz STNONNAXIDZPDQ-UHFFFAOYSA-N 0 0 182.202 0.797 10 0 ACAERN Cc1nc2cc(C(N)N)ccc2n1C 259294228 574039672 /nfs/dbraw/zinc/03/96/72/574039672.db2.gz JWCMMMUZVWZLHI-UHFFFAOYSA-N 0 0 190.250 0.798 10 0 ACAERN COC(=O)C[C@H](C)[C@@H]1CCCNC1=O 215514214 574039685 /nfs/dbraw/zinc/03/96/85/574039685.db2.gz PTMGAEQWZRQPSF-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN CCNc1cc(N[C@H](C)CO)ncn1 87811426 574039697 /nfs/dbraw/zinc/03/96/97/574039697.db2.gz CLZYHOMDUSNQFP-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN COC(=O)[C@@H](C)C[C@H]1CCCNC1=O 215514099 574039698 /nfs/dbraw/zinc/03/96/98/574039698.db2.gz SJXVONBSMINWRW-JGVFFNPUSA-N 0 0 199.250 0.712 10 0 ACAERN CCN(c1cc(N)nc(N)n1)C1CC1 87808826 574039715 /nfs/dbraw/zinc/03/97/15/574039715.db2.gz RHQYSQRXTVRNHP-UHFFFAOYSA-N 0 0 193.254 0.630 10 0 ACAERN CCNc1nccc(N[C@H](C)CO)n1 87811509 574039724 /nfs/dbraw/zinc/03/97/24/574039724.db2.gz JOWGSSIKIRPQSK-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN CNc1cccc(NCC(=O)OC)n1 87808178 574039741 /nfs/dbraw/zinc/03/97/41/574039741.db2.gz LTMOUJWAGUNNJZ-UHFFFAOYSA-N 0 0 195.222 0.708 10 0 ACAERN CNc1ncnc(NC[C@@H](C)O)c1C 87811188 574039744 /nfs/dbraw/zinc/03/97/44/574039744.db2.gz WZGQMLFTMXQEBJ-ZCFIWIBFSA-N 0 0 196.254 0.619 10 0 ACAERN CCNc1cncc(NC)n1 87807357 574039752 /nfs/dbraw/zinc/03/97/52/574039752.db2.gz RUULQZQVVKSSOM-UHFFFAOYSA-N 0 0 152.201 0.950 10 0 ACAERN CC[C@H]1CNCC[C@@H](C)S1(=O)=O 85344295 574039786 /nfs/dbraw/zinc/03/97/86/574039786.db2.gz KCFKEYQCYWOJGZ-SFYZADRCSA-N 0 0 191.296 0.562 10 0 ACAERN CC[C@@H]1NCN([C@H]2C[C@@H]2C2CC2)C1=O 716982406 574039799 /nfs/dbraw/zinc/03/97/99/574039799.db2.gz ZONFWYACOWTBQD-UTLUCORTSA-N 0 0 194.278 0.953 10 0 ACAERN CC[C@@H](CO)Nc1ncnc(N)c1C 87810735 574039830 /nfs/dbraw/zinc/03/98/30/574039830.db2.gz NFRBBTGYPWGVCY-ZETCQYMHSA-N 0 0 196.254 0.550 10 0 ACAERN O=C1C[C@H](Cc2ccco2)C(=O)N1 112557296 574039832 /nfs/dbraw/zinc/03/98/32/574039832.db2.gz VQUFHYAZIOEJFY-LURJTMIESA-N 0 0 179.175 0.485 10 0 ACAERN O=C1C[C@H](C[C@@H]2CCCOC2)C(=O)N1 112557398 574039844 /nfs/dbraw/zinc/03/98/44/574039844.db2.gz OXJBWTUIWSGQNF-YUMQZZPRSA-N 0 0 197.234 0.466 10 0 ACAERN CC(C)(O)CN1CCCO1 306990237 574039857 /nfs/dbraw/zinc/03/98/57/574039857.db2.gz IOPNAPUAKAPRMA-UHFFFAOYSA-N 0 0 145.202 0.395 10 0 ACAERN COC(=O)[C@H]1NC(=O)CC12CCC2 215518170 574039866 /nfs/dbraw/zinc/03/98/66/574039866.db2.gz XTOSGFHUNXDSBU-SSDOTTSWSA-N 0 0 183.207 0.218 10 0 ACAERN CNc1ncc(C)c(N[C@H](C)CO)n1 87811474 574039916 /nfs/dbraw/zinc/03/99/16/574039916.db2.gz OKOWCFWEKMUGPT-SSDOTTSWSA-N 0 0 196.254 0.619 10 0 ACAERN CNc1cc(N(C)C2CC2)nc(N)n1 87808924 574039938 /nfs/dbraw/zinc/03/99/38/574039938.db2.gz TZYXNISFTDSHRX-UHFFFAOYSA-N 0 0 193.254 0.699 10 0 ACAERN CN[C@@H](C(=O)OC)[C@@H]1CCSC1 215520763 574039940 /nfs/dbraw/zinc/03/99/40/574039940.db2.gz NHFDIHZSGULJJS-RNFRBKRXSA-N 0 0 189.280 0.501 10 0 ACAERN CNc1cc(NC(C)(C)CO)ncn1 87810887 574039963 /nfs/dbraw/zinc/03/99/63/574039963.db2.gz RAZYFOCLTJFDNU-UHFFFAOYSA-N 0 0 196.254 0.701 10 0 ACAERN CNc1nc(N)ncc1Cl 87807341 574039972 /nfs/dbraw/zinc/03/99/72/574039972.db2.gz IEULYEADTDOTMX-UHFFFAOYSA-N 0 0 158.592 0.754 10 0 ACAERN COC(=O)[C@H](C)Nc1cc(N)ncn1 87823169 574043941 /nfs/dbraw/zinc/04/39/41/574043941.db2.gz BZJLVPKWDLCCBI-YFKPBYRVSA-N 0 0 196.210 0.032 10 0 ACAERN C[C@@H]1NC(C)(C)CS(=O)(=O)[C@@H]1C 85350318 574043953 /nfs/dbraw/zinc/04/39/53/574043953.db2.gz CDGUYPFGAXRMEL-NKWVEPMBSA-N 0 0 191.296 0.560 10 0 ACAERN CCN1CCO[C@H](CCCO)C1=O 259298427 574043982 /nfs/dbraw/zinc/04/39/82/574043982.db2.gz LLFICLGDFXRCGZ-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@H]1C[C@H]1Nc1cc(N)nc(N)n1 87827519 574044016 /nfs/dbraw/zinc/04/40/16/574044016.db2.gz GJSZCSDIDSWLPZ-CRCLSJGQSA-N 0 0 179.227 0.461 10 0 ACAERN C[C@@H]1CS(=O)(=O)CC(C)(C)N1 85350327 574044025 /nfs/dbraw/zinc/04/40/25/574044025.db2.gz UFRSVAQSBXGZDY-ZCFIWIBFSA-N 0 0 177.269 0.172 10 0 ACAERN CC[C@H]1CS(=O)(=O)CC(C)(C)N1 85350392 574044026 /nfs/dbraw/zinc/04/40/26/574044026.db2.gz ZQPKEFQTZFGWIW-ZETCQYMHSA-N 0 0 191.296 0.562 10 0 ACAERN C[C@@H]1CCN(c2cc(N)nc(N)n2)C1 87820880 574044046 /nfs/dbraw/zinc/04/40/46/574044046.db2.gz FTEHDSGSBJZGAW-ZCFIWIBFSA-N 0 0 193.254 0.487 10 0 ACAERN C[C@@H](O)O[C@@H](C)N(C)C 112979720 574044053 /nfs/dbraw/zinc/04/40/53/574044053.db2.gz HOWAHBOFCDMFEA-WDSKDSINSA-N 0 0 133.191 0.249 10 0 ACAERN CC[S@](=O)CC(OC)OC 85352414 574044083 /nfs/dbraw/zinc/04/40/83/574044083.db2.gz CJPHJMFLHNKEEY-SNVBAGLBSA-N 0 0 166.242 0.374 10 0 ACAERN CC1(C)C[C@@H]1Nc1cc(N)nc(N)n1 87825778 574044084 /nfs/dbraw/zinc/04/40/84/574044084.db2.gz ZUWVLYIMDZRTAJ-YFKPBYRVSA-N 0 0 193.254 0.851 10 0 ACAERN [NH3+][C@H](CO)C(=O)C1CCCCC1 259297611 574044093 /nfs/dbraw/zinc/04/40/93/574044093.db2.gz WBVDQLQWFOCADN-MRVPVSSYSA-N 0 0 171.240 0.455 10 0 ACAERN CNc1cc(NCC[C@@H](C)O)ncn1 87831761 574044113 /nfs/dbraw/zinc/04/41/13/574044113.db2.gz BNLNDQHMCJMIFL-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN Nc1c(CO)nn2ccccc12 112977860 574044136 /nfs/dbraw/zinc/04/41/36/574044136.db2.gz BFLABYSAYOYRGA-UHFFFAOYSA-N 0 0 163.180 0.409 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nc(N)nc(Cl)n1 87827304 574044164 /nfs/dbraw/zinc/04/41/64/574044164.db2.gz RMJISCMQWROJEA-QWWZWVQMSA-N 0 0 199.645 0.928 10 0 ACAERN CC[C@@H]1O[C@H]1CO 113000902 574044171 /nfs/dbraw/zinc/04/41/71/574044171.db2.gz XEVKRTIYWSUXHP-WHFBIAKZSA-N 0 0 102.133 0.156 10 0 ACAERN COC(CSCCO)OC 85351685 574044211 /nfs/dbraw/zinc/04/42/11/574044211.db2.gz IJLKDILQHREMLH-UHFFFAOYSA-N 0 0 166.242 0.331 10 0 ACAERN O=C1CC[C@@H](CCO)C1 113003660 574044247 /nfs/dbraw/zinc/04/42/47/574044247.db2.gz JWFAAVYVUOVXIC-LURJTMIESA-N 0 0 128.171 0.738 10 0 ACAERN COC(=O)[C@@H](C)Nc1cc(N)ncn1 87823171 574044262 /nfs/dbraw/zinc/04/42/62/574044262.db2.gz BZJLVPKWDLCCBI-RXMQYKEDSA-N 0 0 196.210 0.032 10 0 ACAERN OCCSO 112998101 574044279 /nfs/dbraw/zinc/04/42/79/574044279.db2.gz BYMHPNQECCIGDF-UHFFFAOYSA-N 0 0 94.135 0.185 10 0 ACAERN CC[C@H](O)[C@@H]1O[C@@H]1C 112999563 574044292 /nfs/dbraw/zinc/04/42/92/574044292.db2.gz MADOEHZKQDEEDD-NGJCXOISSA-N 0 0 116.160 0.545 10 0 ACAERN Cc1c(N)ncnc1NCC[C@H](C)O 87831781 574044296 /nfs/dbraw/zinc/04/42/96/574044296.db2.gz DUKCIECLLSUYMY-LURJTMIESA-N 0 0 196.254 0.550 10 0 ACAERN CNc1nccc(NCC[C@H](C)O)n1 87831830 574044301 /nfs/dbraw/zinc/04/43/01/574044301.db2.gz AHMSPJUHJZZYCT-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN [NH3+][C@@H](CO)C(=O)C1CCCCC1 259297615 574044352 /nfs/dbraw/zinc/04/43/52/574044352.db2.gz WBVDQLQWFOCADN-QMMMGPOBSA-N 0 0 171.240 0.455 10 0 ACAERN CNc1nccc(N(C)C[C@H](C)O)n1 87826896 574044363 /nfs/dbraw/zinc/04/43/63/574044363.db2.gz LEGDBGNZZXOGRM-ZETCQYMHSA-N 0 0 196.254 0.335 10 0 ACAERN CC[C@H](O)[C@H]1O[C@@H]1C 112999566 574044364 /nfs/dbraw/zinc/04/43/64/574044364.db2.gz MADOEHZKQDEEDD-SRQIZXRXSA-N 0 0 116.160 0.545 10 0 ACAERN CC[C@@](C)(CO)Nc1ccnc(N)n1 87831466 574044371 /nfs/dbraw/zinc/04/43/71/574044371.db2.gz ZSCICGDVOAFZPJ-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN O=C1NCCN1c1ccco1 112984138 574044379 /nfs/dbraw/zinc/04/43/79/574044379.db2.gz GTWNAFJWIINTDJ-UHFFFAOYSA-N 0 0 152.153 0.809 10 0 ACAERN OCCc1cc(F)ccc1CO 112968358 574044393 /nfs/dbraw/zinc/04/43/93/574044393.db2.gz AXWANTLTKHFECH-UHFFFAOYSA-N 0 0 170.183 0.853 10 0 ACAERN C[C@H](O)O[C@H](C)N(C)C 112979725 574044403 /nfs/dbraw/zinc/04/44/03/574044403.db2.gz HOWAHBOFCDMFEA-PHDIDXHHSA-N 0 0 133.191 0.249 10 0 ACAERN CNc1cncc(N(C)C[C@H](C)O)n1 87826828 574044412 /nfs/dbraw/zinc/04/44/12/574044412.db2.gz CQCIZJJIUZHGCI-ZETCQYMHSA-N 0 0 196.254 0.335 10 0 ACAERN COc1nc(N)nc(N[C@@H]2C[C@@H]2C)n1 87827448 574044414 /nfs/dbraw/zinc/04/44/14/574044414.db2.gz XWWWBHWLGKHOCA-CRCLSJGQSA-N 0 0 195.226 0.283 10 0 ACAERN C[C@H](O)[C@@H](C)[C@@H](C)CO 112985669 574044415 /nfs/dbraw/zinc/04/44/15/574044415.db2.gz YBOUZGKOQSXVHS-ACZMJKKPSA-N 0 0 132.203 0.632 10 0 ACAERN CNc1cn2ccnc2c(N)n1 87821050 574044416 /nfs/dbraw/zinc/04/44/16/574044416.db2.gz YVJBBYMGQIWOJE-UHFFFAOYSA-N 0 0 163.184 0.353 10 0 ACAERN C=CO[C@H](O)CC 113031362 574044417 /nfs/dbraw/zinc/04/44/17/574044417.db2.gz JAKKRMUWUWXIAR-YFKPBYRVSA-N 0 0 102.133 0.875 10 0 ACAERN C=CC=O 112981120 574044428 /nfs/dbraw/zinc/04/44/28/574044428.db2.gz YQTVBZHHWNMNKX-UHFFFAOYSA-N 0 0 56.064 0.843 10 0 ACAERN CNc1cc(NC[C@H](C)CO)ncn1 87831938 574044432 /nfs/dbraw/zinc/04/44/32/574044432.db2.gz ZWCIFAMBYVORAO-ZETCQYMHSA-N 0 0 196.254 0.559 10 0 ACAERN COC(=O)[C@@H](C)Nc1ccnc(N)n1 87823279 574044437 /nfs/dbraw/zinc/04/44/37/574044437.db2.gz SILLYXIIIUXFOX-RXMQYKEDSA-N 0 0 196.210 0.032 10 0 ACAERN COC(=O)[C@H](C)Nc1ccnc(N)n1 87823278 574044439 /nfs/dbraw/zinc/04/44/39/574044439.db2.gz SILLYXIIIUXFOX-YFKPBYRVSA-N 0 0 196.210 0.032 10 0 ACAERN OCCCC1=NCCO1 112991210 574044457 /nfs/dbraw/zinc/04/44/57/574044457.db2.gz VEERNCWDIVHRAJ-UHFFFAOYSA-N 0 0 129.159 0.188 10 0 ACAERN Cc1cccc(O)c1C[C@H]([NH3+])C(=O)[O-] 112983043 574044462 /nfs/dbraw/zinc/04/44/62/574044462.db2.gz VBVMTRFNEUCDNH-QMMMGPOBSA-N 0 0 195.218 0.655 10 0 ACAERN CC[C@](C)(CO)Nc1cc(N)ncn1 87831411 574044465 /nfs/dbraw/zinc/04/44/65/574044465.db2.gz WUQWUKHEQYPRJV-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cc(N)nc(N)n1 87827514 574044471 /nfs/dbraw/zinc/04/44/71/574044471.db2.gz GJSZCSDIDSWLPZ-UHNVWZDZSA-N 0 0 179.227 0.461 10 0 ACAERN CC[C@@](C)(CO)Nc1cc(N)ncn1 87831410 574044526 /nfs/dbraw/zinc/04/45/26/574044526.db2.gz WUQWUKHEQYPRJV-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN Nc1cc(N2CCC[C@@H]2CO)ncn1 87821208 574044531 /nfs/dbraw/zinc/04/45/31/574044531.db2.gz FPGHZNUSBTYEOS-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN CNc1cncc(NCC[C@@H](C)O)n1 87831797 574045059 /nfs/dbraw/zinc/04/50/59/574045059.db2.gz SWDFIARCDIAXJU-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN COc1nc(N)nc(NC2CCC2)n1 87827095 574045120 /nfs/dbraw/zinc/04/51/20/574045120.db2.gz BXOCJVRCKDAOLV-UHFFFAOYSA-N 0 0 195.226 0.427 10 0 ACAERN CNc1cncc(N2CC[C@H](O)C2)n1 87828693 574045124 /nfs/dbraw/zinc/04/51/24/574045124.db2.gz XQZLOVCGXSZABV-ZETCQYMHSA-N 0 0 194.238 0.089 10 0 ACAERN CN[C@@H](NN)c1ccccc1C 259298480 574045137 /nfs/dbraw/zinc/04/51/37/574045137.db2.gz QGBRIIHLSNWSRJ-VIFPVBQESA-N 0 0 165.240 0.676 10 0 ACAERN CC(C)C1=CC(=O)NC1=O 112970133 574045149 /nfs/dbraw/zinc/04/51/49/574045149.db2.gz SSMDYRHBKZVGNR-UHFFFAOYSA-N 0 0 139.154 0.225 10 0 ACAERN Nc1cc(N[C@@H]2CCCOC2)ncn1 87829944 574045151 /nfs/dbraw/zinc/04/51/51/574045151.db2.gz LRRUCMKHEMZVLW-SSDOTTSWSA-N 0 0 194.238 0.650 10 0 ACAERN COC(=O)c1nc2c(N)cccc2[nH]1 113012390 574045157 /nfs/dbraw/zinc/04/51/57/574045157.db2.gz SQRPVROEEOBELO-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN COc1nc(N)nc(N[C@H]2C[C@H]2C)n1 87827442 574044574 /nfs/dbraw/zinc/04/45/74/574044574.db2.gz XWWWBHWLGKHOCA-UHNVWZDZSA-N 0 0 195.226 0.283 10 0 ACAERN C[C@H]1C[C@H]1Nc1nc(N)nc(Cl)n1 87827306 574044584 /nfs/dbraw/zinc/04/45/84/574044584.db2.gz RMJISCMQWROJEA-IUYQGCFVSA-N 0 0 199.645 0.928 10 0 ACAERN CCCS(=O)(=O)C=O 259297629 574044597 /nfs/dbraw/zinc/04/45/97/574044597.db2.gz TWRBINKKDURCAC-UHFFFAOYSA-N 0 0 136.172 0.001 10 0 ACAERN O[C@H]1C[C@@H]2CC[C@@]1(O)C2 112998049 574044601 /nfs/dbraw/zinc/04/46/01/574044601.db2.gz WZZPVFWYFOZMQS-LYFYHCNISA-N 0 0 128.171 0.282 10 0 ACAERN Cc1c(N)ncnc1N(C)C[C@@H](C)O 87826796 574044602 /nfs/dbraw/zinc/04/46/02/574044602.db2.gz PSMJCZHNSMSGCW-ZCFIWIBFSA-N 0 0 196.254 0.184 10 0 ACAERN O=C1CC[C@H](CCO)C1 113003662 574044611 /nfs/dbraw/zinc/04/46/11/574044611.db2.gz JWFAAVYVUOVXIC-ZCFIWIBFSA-N 0 0 128.171 0.738 10 0 ACAERN CC(C)n1nc(CO)c(N)c1N 112978049 574044621 /nfs/dbraw/zinc/04/46/21/574044621.db2.gz DPTWQNJCRFZYPL-UHFFFAOYSA-N 0 0 170.216 0.121 10 0 ACAERN Cc1c(N)ncnc1N(C)C[C@H](C)O 87826798 574044635 /nfs/dbraw/zinc/04/46/35/574044635.db2.gz PSMJCZHNSMSGCW-LURJTMIESA-N 0 0 196.254 0.184 10 0 ACAERN OC[C@@H](F)C(F)F 112966448 574044656 /nfs/dbraw/zinc/04/46/56/574044656.db2.gz IIDKPKQSYZDPHS-UWTATZPHSA-N 0 0 114.066 0.582 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cc(N)nc(N)n1 87827516 574044673 /nfs/dbraw/zinc/04/46/73/574044673.db2.gz GJSZCSDIDSWLPZ-WHFBIAKZSA-N 0 0 179.227 0.461 10 0 ACAERN CCC[C@H](O)[C@@H]1O[C@@H]1C 113000050 574044674 /nfs/dbraw/zinc/04/46/74/574044674.db2.gz UCYZBXDNYBOOGT-DSYKOEDSSA-N 0 0 130.187 0.935 10 0 ACAERN Cc1c(N)ncnc1NC[C@H](C)CO 87831959 574044678 /nfs/dbraw/zinc/04/46/78/574044678.db2.gz YWOGWGRWSTZFRA-LURJTMIESA-N 0 0 196.254 0.408 10 0 ACAERN CNc1nccc(NCC[C@@H](C)O)n1 87831831 574044683 /nfs/dbraw/zinc/04/46/83/574044683.db2.gz AHMSPJUHJZZYCT-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN CN(CCO)c1cccc2nonc12 113028425 574044693 /nfs/dbraw/zinc/04/46/93/574044693.db2.gz CWNMVFOMVGZLKK-UHFFFAOYSA-N 0 0 193.206 0.651 10 0 ACAERN CCCNC(=O)C(C)=C(C)N 112980047 574044711 /nfs/dbraw/zinc/04/47/11/574044711.db2.gz KURHKGNUNBOJBQ-SREVYHEPSA-N 0 0 156.229 0.765 10 0 ACAERN OC[C@H](F)C(F)F 112966452 574044727 /nfs/dbraw/zinc/04/47/27/574044727.db2.gz IIDKPKQSYZDPHS-REOHCLBHSA-N 0 0 114.066 0.582 10 0 ACAERN CCCc1c(N)ncnc1N 87821055 574044734 /nfs/dbraw/zinc/04/47/34/574044734.db2.gz YIDGQLRSGBROLG-UHFFFAOYSA-N 0 0 152.201 0.594 10 0 ACAERN CSCCNc1cc(N)nc(N)n1 87830600 574044740 /nfs/dbraw/zinc/04/47/40/574044740.db2.gz CDPBVQGVRFTOMB-UHFFFAOYSA-N 0 0 199.283 0.416 10 0 ACAERN C[C@H](O[C@H](C)O)N(C)C 112979722 574044775 /nfs/dbraw/zinc/04/47/75/574044775.db2.gz HOWAHBOFCDMFEA-NTSWFWBYSA-N 0 0 133.191 0.249 10 0 ACAERN CNc1ncc(C)c(N)n1 87821062 574044835 /nfs/dbraw/zinc/04/48/35/574044835.db2.gz LEVNZYRCICIMTO-UHFFFAOYSA-N 0 0 138.174 0.409 10 0 ACAERN CCOC=S 112978972 574044838 /nfs/dbraw/zinc/04/48/38/574044838.db2.gz VVWNENUJKRQDTB-UHFFFAOYSA-N 0 0 90.147 0.980 10 0 ACAERN CNc1cncc(NCC[C@H](C)O)n1 87831796 574044839 /nfs/dbraw/zinc/04/48/39/574044839.db2.gz SWDFIARCDIAXJU-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN C[C@@H](Nc1cc(N)nc(N)n1)C1CC1 87811922 574044840 /nfs/dbraw/zinc/04/48/40/574044840.db2.gz STNUYSUEUNYZOO-RXMQYKEDSA-N 0 0 193.254 0.851 10 0 ACAERN C=CO[C@@H](O)CC 113031364 574044851 /nfs/dbraw/zinc/04/48/51/574044851.db2.gz JAKKRMUWUWXIAR-RXMQYKEDSA-N 0 0 102.133 0.875 10 0 ACAERN Cc1cccc(O)c1C[C@@H]([NH3+])C(=O)[O-] 112983041 574044881 /nfs/dbraw/zinc/04/48/81/574044881.db2.gz VBVMTRFNEUCDNH-MRVPVSSYSA-N 0 0 195.218 0.655 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nc(N)nc(Cl)n1 87827302 574044890 /nfs/dbraw/zinc/04/48/90/574044890.db2.gz RMJISCMQWROJEA-IMJSIDKUSA-N 0 0 199.645 0.928 10 0 ACAERN CC[C@](C)(CO)Nc1ccnc(N)n1 87831467 574044906 /nfs/dbraw/zinc/04/49/06/574044906.db2.gz ZSCICGDVOAFZPJ-SECBINFHSA-N 0 0 196.254 0.632 10 0 ACAERN C[C@H](Nc1cc(N)nc(N)n1)C1CC1 87811920 574044909 /nfs/dbraw/zinc/04/49/09/574044909.db2.gz STNUYSUEUNYZOO-YFKPBYRVSA-N 0 0 193.254 0.851 10 0 ACAERN Nc1cnn2c(CO)cccc12 112977892 574044923 /nfs/dbraw/zinc/04/49/23/574044923.db2.gz JHGDWBVHRUICBD-UHFFFAOYSA-N 0 0 163.180 0.409 10 0 ACAERN Nc1cc(NC2CCC2)nc(N)n1 87827114 574044924 /nfs/dbraw/zinc/04/49/24/574044924.db2.gz OKJOHBQUPFWJRC-UHFFFAOYSA-N 0 0 179.227 0.605 10 0 ACAERN CC(O)=CC(=O)CF 112965126 574044925 /nfs/dbraw/zinc/04/49/25/574044925.db2.gz CVZIHXRHSDYALS-UHFFFAOYSA-N 0 0 118.107 0.504 10 0 ACAERN CNc1nccc(N2CC[C@H](O)C2)n1 87828753 574044929 /nfs/dbraw/zinc/04/49/29/574044929.db2.gz KVLAQWDJNSKSJL-ZETCQYMHSA-N 0 0 194.238 0.089 10 0 ACAERN Nc1cnn2ccc(CCO)cc12 112977854 574044951 /nfs/dbraw/zinc/04/49/51/574044951.db2.gz KFUIDUSKMXLWQK-UHFFFAOYSA-N 0 0 177.207 0.451 10 0 ACAERN OCC(CF)CF 112968934 574044964 /nfs/dbraw/zinc/04/49/64/574044964.db2.gz DRCOTWUXAOGHMU-UHFFFAOYSA-N 0 0 110.103 0.534 10 0 ACAERN CNc1cc(N[C@H]2C[C@H]2C)nc(N)n1 87827737 574044966 /nfs/dbraw/zinc/04/49/66/574044966.db2.gz JMMPOJNEBPUBHB-RITPCOANSA-N 0 0 193.254 0.921 10 0 ACAERN CCNc1ncc(C)c(N)n1 87821077 574044972 /nfs/dbraw/zinc/04/49/72/574044972.db2.gz QFNLEZTWDDAXJJ-UHFFFAOYSA-N 0 0 152.201 0.799 10 0 ACAERN Cc1ncno1 112993932 574044987 /nfs/dbraw/zinc/04/49/87/574044987.db2.gz RGTBLCLLSZPOKR-UHFFFAOYSA-N 0 0 84.078 0.378 10 0 ACAERN CNc1ncc(Cl)c(N)n1 87821060 574044996 /nfs/dbraw/zinc/04/49/96/574044996.db2.gz ZOKPBHKJSGFWNA-UHFFFAOYSA-N 0 0 158.592 0.754 10 0 ACAERN CCN1CCO[C@@H](CCCO)C1=O 259298428 574045020 /nfs/dbraw/zinc/04/50/20/574045020.db2.gz LLFICLGDFXRCGZ-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN CNc1nccc(N[C@H](C)CO)n1 87811558 574045024 /nfs/dbraw/zinc/04/50/24/574045024.db2.gz SWFCHAYIVKFYTI-ZCFIWIBFSA-N 0 0 182.227 0.311 10 0 ACAERN CNc1nccc(N2CC[C@@H](O)C2)n1 87828755 574045032 /nfs/dbraw/zinc/04/50/32/574045032.db2.gz KVLAQWDJNSKSJL-SSDOTTSWSA-N 0 0 194.238 0.089 10 0 ACAERN CC(C)COc1cncc(NN)n1 87878163 574048665 /nfs/dbraw/zinc/04/86/65/574048665.db2.gz DIASVRUNLBLVCP-UHFFFAOYSA-N 0 0 182.227 0.797 10 0 ACAERN CCOc1nc(NN)cn2ccnc12 87877769 574048679 /nfs/dbraw/zinc/04/86/79/574048679.db2.gz GEVQAYYPWJLLEQ-UHFFFAOYSA-N 0 0 193.210 0.414 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cncc(=NN)[nH]1 87869489 574048690 /nfs/dbraw/zinc/04/86/90/574048690.db2.gz LRALENPVJSRUGN-WDSKDSINSA-N 0 0 179.227 0.583 10 0 ACAERN NNc1ncc(F)c(OC2CCC2)n1 87886645 574048709 /nfs/dbraw/zinc/04/87/09/574048709.db2.gz ZDUUPJIECSFKOS-UHFFFAOYSA-N 0 0 198.201 0.833 10 0 ACAERN NNc1cncc(OCC2CC2)n1 87879488 574048749 /nfs/dbraw/zinc/04/87/49/574048749.db2.gz NODYIBDFULBFHT-UHFFFAOYSA-N 0 0 180.211 0.551 10 0 ACAERN NNc1cncc(OC2CCC2)n1 87886585 574048753 /nfs/dbraw/zinc/04/87/53/574048753.db2.gz DICHHVFFPVUBBR-UHFFFAOYSA-N 0 0 180.211 0.694 10 0 ACAERN CC(C)(C)Nc1cncc(=NN)[nH]1 87885778 574048754 /nfs/dbraw/zinc/04/87/54/574048754.db2.gz HTGWMVWLBBTEPF-UHFFFAOYSA-N 0 0 181.243 0.973 10 0 ACAERN CSc1nc(NN)ncc1F 87892506 574048757 /nfs/dbraw/zinc/04/87/57/574048757.db2.gz QMTOSLFFLDVEKB-UHFFFAOYSA-N 0 0 174.204 0.623 10 0 ACAERN NN=c1cncc(N2CCCC2)[nH]1 87897227 574048197 /nfs/dbraw/zinc/04/81/97/574048197.db2.gz UNRUOHWPAKCBSB-UHFFFAOYSA-N 0 0 179.227 0.362 10 0 ACAERN CC[C@H](C)Oc1cncc(NN)n1 87880236 574048207 /nfs/dbraw/zinc/04/82/07/574048207.db2.gz XYXBUAUTMXUZLV-LURJTMIESA-N 0 0 182.227 0.940 10 0 ACAERN CN(N)C[C@H](CO)C1CCC1 258526038 574048215 /nfs/dbraw/zinc/04/82/15/574048215.db2.gz MTWLMLQEDOFJNG-MRVPVSSYSA-N 0 0 158.245 0.201 10 0 ACAERN C[C@]1(CO)CCOC[C@@H]1F 258526072 574048236 /nfs/dbraw/zinc/04/82/36/574048236.db2.gz MUANJPDKKBLJGY-NKWVEPMBSA-N 0 0 148.177 0.743 10 0 ACAERN C/C=C/COc1cncc(NN)n1 87886288 574048239 /nfs/dbraw/zinc/04/82/39/574048239.db2.gz ZNCGKYSVMYIZDJ-NSCUHMNNSA-N 0 0 180.211 0.717 10 0 ACAERN C[C@]1(CO)CCOC[C@H]1F 258526076 574048266 /nfs/dbraw/zinc/04/82/66/574048266.db2.gz MUANJPDKKBLJGY-RNFRBKRXSA-N 0 0 148.177 0.743 10 0 ACAERN NN=c1cncc(N2CCCCC2)[nH]1 87870472 574048277 /nfs/dbraw/zinc/04/82/77/574048277.db2.gz FJVMDBZSYWDVLL-UHFFFAOYSA-N 0 0 193.254 0.753 10 0 ACAERN CC(C)c1c(NN)nc[nH]c1=O 87879866 574048280 /nfs/dbraw/zinc/04/82/80/574048280.db2.gz OPUPXNAKWZBOQL-UHFFFAOYSA-N 0 0 168.200 0.179 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cncc(=NN)[nH]1 87869488 574048325 /nfs/dbraw/zinc/04/83/25/574048325.db2.gz LRALENPVJSRUGN-RITPCOANSA-N 0 0 179.227 0.583 10 0 ACAERN CC(C)N(C)c1cncc(=NN)[nH]1 87897559 574048328 /nfs/dbraw/zinc/04/83/28/574048328.db2.gz XMHGVLNHUIYYHD-UHFFFAOYSA-N 0 0 181.243 0.607 10 0 ACAERN CC(C)(C)Oc1cncc(NN)n1 87877052 574048336 /nfs/dbraw/zinc/04/83/36/574048336.db2.gz DDSVUJJJXSFZES-UHFFFAOYSA-N 0 0 182.227 0.940 10 0 ACAERN C[C@@]1(CO)CCOC[C@H]1F 258526083 574048353 /nfs/dbraw/zinc/04/83/53/574048353.db2.gz MUANJPDKKBLJGY-RQJHMYQMSA-N 0 0 148.177 0.743 10 0 ACAERN C[C@H]1C[C@H]1Nc1cncc(=NN)[nH]1 87869491 574048362 /nfs/dbraw/zinc/04/83/62/574048362.db2.gz LRALENPVJSRUGN-NTSWFWBYSA-N 0 0 179.227 0.583 10 0 ACAERN NN=c1cncc(NC2CCC2)[nH]1 87869407 574048391 /nfs/dbraw/zinc/04/83/91/574048391.db2.gz YOIQBALRCKLZKD-UHFFFAOYSA-N 0 0 179.227 0.727 10 0 ACAERN COc1nc(NN)cn2ccnc12 87877704 574048401 /nfs/dbraw/zinc/04/84/01/574048401.db2.gz BLMLRUJLPUKLOT-UHFFFAOYSA-N 0 0 179.183 0.024 10 0 ACAERN C[C@@H]1C[C@H]1Nc1cncc(=NN)[nH]1 87869490 574048439 /nfs/dbraw/zinc/04/84/39/574048439.db2.gz LRALENPVJSRUGN-PHDIDXHHSA-N 0 0 179.227 0.583 10 0 ACAERN CSc1ncnc(NN)c1C 87892442 574048459 /nfs/dbraw/zinc/04/84/59/574048459.db2.gz PDIHWKDRSPVJLV-UHFFFAOYSA-N 0 0 170.241 0.793 10 0 ACAERN CCCOc1nc(NN)ncc1F 87880019 574048476 /nfs/dbraw/zinc/04/84/76/574048476.db2.gz PRCHFTJWQRWPDJ-UHFFFAOYSA-N 0 0 186.190 0.690 10 0 ACAERN CC1(C)C[C@@H]1Nc1cncc(=NN)[nH]1 87868535 574048482 /nfs/dbraw/zinc/04/84/82/574048482.db2.gz MEYOPSQZIVAXCZ-LURJTMIESA-N 0 0 193.254 0.973 10 0 ACAERN Cc1ccn(-c2cncc(NN)n2)n1 87867666 574048486 /nfs/dbraw/zinc/04/84/86/574048486.db2.gz HEUWTJDMDBRSMI-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CCOc1nc(NN)ncc1F 87877786 574048494 /nfs/dbraw/zinc/04/84/94/574048494.db2.gz DIVQQQWREXDSGM-UHFFFAOYSA-N 0 0 172.163 0.300 10 0 ACAERN Cc1cnn(-c2cncc(NN)n2)c1 87867203 574048517 /nfs/dbraw/zinc/04/85/17/574048517.db2.gz ZPBORHIKHHHIFR-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CN(N)C[C@@H](CO)C1CCC1 258526045 574048527 /nfs/dbraw/zinc/04/85/27/574048527.db2.gz MTWLMLQEDOFJNG-QMMMGPOBSA-N 0 0 158.245 0.201 10 0 ACAERN COC(=O)[C@H](N)[C@@H](F)C1CC1 258526105 574048549 /nfs/dbraw/zinc/04/85/49/574048549.db2.gz MUMCWJQHEADAOM-NTSWFWBYSA-N 0 0 161.176 0.235 10 0 ACAERN Cc1nccn1-c1cncc(NN)n1 87867152 574048551 /nfs/dbraw/zinc/04/85/51/574048551.db2.gz BDMYXDKEVSILEX-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CCCc1c(NN)nc[nH]c1=O 87879872 574048569 /nfs/dbraw/zinc/04/85/69/574048569.db2.gz KAWQBLDKURUSFJ-UHFFFAOYSA-N 0 0 168.200 0.008 10 0 ACAERN CC1(C)C[C@H]1Nc1cncc(=NN)[nH]1 87868536 574048598 /nfs/dbraw/zinc/04/85/98/574048598.db2.gz MEYOPSQZIVAXCZ-ZCFIWIBFSA-N 0 0 193.254 0.973 10 0 ACAERN Cn1nc(N)c2c1COCC2 258526159 574048645 /nfs/dbraw/zinc/04/86/45/574048645.db2.gz MVCWBXOGQZWFRS-UHFFFAOYSA-N 0 0 153.185 0.075 10 0 ACAERN C/C=C/COc1nc(NN)ncc1F 87886389 574048649 /nfs/dbraw/zinc/04/86/49/574048649.db2.gz MWWPXCGGLZJBHY-NSCUHMNNSA-N 0 0 198.201 0.856 10 0 ACAERN CC[C@@H](C)C(=O)Cn1nnnc1C 308288402 491093246 /nfs/dbraw/zinc/09/32/46/491093246.db2.gz FLQLTQWGHXYUDN-ZCFIWIBFSA-N 0 0 182.227 0.597 10 0 ACAERN CC[C@H](C)C(=O)Cn1nnnc1C 308288401 491093252 /nfs/dbraw/zinc/09/32/52/491093252.db2.gz FLQLTQWGHXYUDN-LURJTMIESA-N 0 0 182.227 0.597 10 0 ACAERN CC(C)C(=O)NC[C@H]1CCC[C@H]1O 84224704 517406188 /nfs/dbraw/zinc/40/61/88/517406188.db2.gz QWKPWVCDOWUQBG-RKDXNWHRSA-N 0 0 185.267 0.920 10 0 ACAERN CC1=C[C@@H](C)CN(C(=O)CO)C1 306263116 517524662 /nfs/dbraw/zinc/52/46/62/517524662.db2.gz MSTVOKVFESHSLS-SSDOTTSWSA-N 0 0 169.224 0.403 10 0 ACAERN CCOc1nonc1N 967423 517740931 /nfs/dbraw/zinc/74/09/31/517740931.db2.gz BDRVQZLHADHAQU-UHFFFAOYSA-N 0 0 129.119 0.051 10 0 ACAERN CCc1cccn1N 39118324 517857243 /nfs/dbraw/zinc/85/72/43/517857243.db2.gz UMGRWWUNWSVUQR-UHFFFAOYSA-N 0 0 110.160 0.764 10 0 ACAERN 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174.219 0.118 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)C=C1CCC1 306573651 629661745 /nfs/dbraw/zinc/66/17/45/629661745.db2.gz QQOSYPKCXFFNAC-SFYZADRCSA-N 0 0 183.251 0.982 10 0 ACAERN O=C(O[C@H]1CNOC1)c1cccs1 306602074 629662649 /nfs/dbraw/zinc/66/26/49/629662649.db2.gz BHNUGMIDGSVYKE-LURJTMIESA-N 0 0 199.231 0.808 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)C=C1CCC1 306573652 629662736 /nfs/dbraw/zinc/66/27/36/629662736.db2.gz QQOSYPKCXFFNAC-YUMQZZPRSA-N 0 0 183.251 0.982 10 0 ACAERN O=C1C[C@H](C(=O)OC2CC2)CCN1 306567984 629662936 /nfs/dbraw/zinc/66/29/36/629662936.db2.gz ISMQEGBLNUTUIR-ZCFIWIBFSA-N 0 0 183.207 0.218 10 0 ACAERN C[C@H](NC(=O)C=C1CCC1)[C@@H](C)O 306573650 629662976 /nfs/dbraw/zinc/66/29/76/629662976.db2.gz QQOSYPKCXFFNAC-JGVFFNPUSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)C=C1CCC1 306573649 629663197 /nfs/dbraw/zinc/66/31/97/629663197.db2.gz QQOSYPKCXFFNAC-HTQZYQBOSA-N 0 0 183.251 0.982 10 0 ACAERN CCC(=O)N1CCCCS1(=O)=O 306600308 629663428 /nfs/dbraw/zinc/66/34/28/629663428.db2.gz ZNSAZZDGYUYVDX-UHFFFAOYSA-N 0 0 191.252 0.349 10 0 ACAERN O=C(C(F)F)N1C[C@H](F)C[C@@H]1CO 306568259 629663601 /nfs/dbraw/zinc/66/36/01/629663601.db2.gz IYKNQXSMQHHNGI-RFZPGFLSSA-N 0 0 197.156 0.183 10 0 ACAERN CONC(=O)Nc1nccs1 306576537 629664043 /nfs/dbraw/zinc/66/40/43/629664043.db2.gz UCSPOQUEBDEWFJ-UHFFFAOYSA-N 0 0 173.197 0.826 10 0 ACAERN C[C@@H]1CN(CCF)CC(=O)N1C 306567922 629663695 /nfs/dbraw/zinc/66/36/95/629663695.db2.gz IONWGZMKDBTJQV-SSDOTTSWSA-N 0 0 174.219 0.118 10 0 ACAERN CN(CCCF)S(C)(=O)=O 306579746 629663746 /nfs/dbraw/zinc/66/37/46/629663746.db2.gz XOPCUPAWJYLGJY-UHFFFAOYSA-N 0 0 169.221 0.237 10 0 ACAERN O=C(C(F)F)N1C[C@H](F)C[C@H]1CO 306568265 629663931 /nfs/dbraw/zinc/66/39/31/629663931.db2.gz IYKNQXSMQHHNGI-UHNVWZDZSA-N 0 0 197.156 0.183 10 0 ACAERN C/C=C/C(=O)N1C[C@@H](O)CC[C@@H]1C 306612732 629664939 /nfs/dbraw/zinc/66/49/39/629664939.db2.gz NCZAEAPASFQMNO-FBFNWGNUSA-N 0 0 183.251 0.934 10 0 ACAERN Cc1nnc(CN[C@H]2CCOC2)s1 306649061 629664966 /nfs/dbraw/zinc/66/49/66/629664966.db2.gz DTPYBWNZKUYYOR-ZETCQYMHSA-N 0 0 199.279 0.725 10 0 ACAERN COc1cc(N[C@H](C)[C@H](C)O)ncn1 306631596 629665481 /nfs/dbraw/zinc/66/54/81/629665481.db2.gz NTWRJPGOFHNLRB-RQJHMYQMSA-N 0 0 197.238 0.666 10 0 ACAERN O=C(NCc1cn[nH]n1)N1CCCC1 306613395 629666254 /nfs/dbraw/zinc/66/62/54/629666254.db2.gz NSFXEXJMRMCSCO-UHFFFAOYSA-N 0 0 195.226 0.110 10 0 ACAERN COc1cc(N[C@H](C)[C@@H](C)O)ncn1 306631595 629666266 /nfs/dbraw/zinc/66/62/66/629666266.db2.gz NTWRJPGOFHNLRB-RNFRBKRXSA-N 0 0 197.238 0.666 10 0 ACAERN CCc1nc(C(=O)NOC)c(C)o1 306635833 629666638 /nfs/dbraw/zinc/66/66/38/629666638.db2.gz AJUTWWHIPICXOM-UHFFFAOYSA-N 0 0 184.195 0.837 10 0 ACAERN C/C=C/C(=O)N1C[C@H](O)CC[C@H]1C 306612733 629667094 /nfs/dbraw/zinc/66/70/94/629667094.db2.gz NCZAEAPASFQMNO-HUGTUPKYSA-N 0 0 183.251 0.934 10 0 ACAERN COC(C)(C)C(=O)N1CC=CC1 306632577 629667296 /nfs/dbraw/zinc/66/72/96/629667296.db2.gz PLSCNSPQSHILIT-UHFFFAOYSA-N 0 0 169.224 0.810 10 0 ACAERN COc1cc(N[C@@H](C)[C@@H](C)O)ncn1 306631594 629667540 /nfs/dbraw/zinc/66/75/40/629667540.db2.gz NTWRJPGOFHNLRB-NKWVEPMBSA-N 0 0 197.238 0.666 10 0 ACAERN CON(C)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 306757121 629674123 /nfs/dbraw/zinc/67/41/23/629674123.db2.gz RGSCGHICKATERY-JIGDXULJSA-N 0 0 184.239 0.988 10 0 ACAERN CC(=O)NOC[C@@H]1CCO[C@@H](C)C1 306796623 629676843 /nfs/dbraw/zinc/67/68/43/629676843.db2.gz WRWFWVYULMNWPR-IONNQARKSA-N 0 0 187.239 0.869 10 0 ACAERN C/C=C/C(=O)N1CC[C@H](O)C1(C)C 306649706 629667732 /nfs/dbraw/zinc/66/77/32/629667732.db2.gz FDYFYQWBVMMXFC-ZJELKQJVSA-N 0 0 183.251 0.934 10 0 ACAERN C/C=C/C(=O)N1C[C@@H](O)CC[C@H]1C 306612730 629667786 /nfs/dbraw/zinc/66/77/86/629667786.db2.gz NCZAEAPASFQMNO-BKIAHZASSA-N 0 0 183.251 0.934 10 0 ACAERN C[C@@H]1CN(C(=O)n2ccnc2)C[C@@H]1O 306750552 629674820 /nfs/dbraw/zinc/67/48/20/629674820.db2.gz KQFYLFRTIOYWJB-SFYZADRCSA-N 0 0 195.222 0.164 10 0 ACAERN CCONC(=O)C1CCC(=O)CC1 306672634 629668745 /nfs/dbraw/zinc/66/87/45/629668745.db2.gz MHJWJFYDAXILNY-UHFFFAOYSA-N 0 0 185.223 0.813 10 0 ACAERN CONC(=O)N[C@H](C)c1cn[nH]c1 306643674 629669070 /nfs/dbraw/zinc/66/90/70/629669070.db2.gz XKYQEPVNPVXJLB-RXMQYKEDSA-N 0 0 184.199 0.331 10 0 ACAERN C[C@H]1OCC[C@H]1NCc1cnsn1 306716041 629669167 /nfs/dbraw/zinc/66/91/67/629669167.db2.gz FNERXGAFYMMEJE-HTRCEHHLSA-N 0 0 199.279 0.805 10 0 ACAERN COC(=O)CN1CC[C@@H]2C[C@@H]21 306708011 629669327 /nfs/dbraw/zinc/66/93/27/629669327.db2.gz OBXFPNRYDDPBBB-RQJHMYQMSA-N 0 0 155.197 0.254 10 0 ACAERN CONC(=O)[C@@H]1C[C@]12CCOC2 306687393 629670065 /nfs/dbraw/zinc/67/00/65/629670065.db2.gz HNTWFYKTFRYURO-XPUUQOCRSA-N 0 0 171.196 0.091 10 0 ACAERN CONC(=O)[C@H]1C[C@]12CCOC2 306687391 629670388 /nfs/dbraw/zinc/67/03/88/629670388.db2.gz HNTWFYKTFRYURO-SVRRBLITSA-N 0 0 171.196 0.091 10 0 ACAERN CONC(=O)N[C@@H](C)c1cn[nH]c1 306643675 629670532 /nfs/dbraw/zinc/67/05/32/629670532.db2.gz XKYQEPVNPVXJLB-YFKPBYRVSA-N 0 0 184.199 0.331 10 0 ACAERN COC(=O)CN1CC[C@H]2C[C@H]21 306708009 629671473 /nfs/dbraw/zinc/67/14/73/629671473.db2.gz OBXFPNRYDDPBBB-NKWVEPMBSA-N 0 0 155.197 0.254 10 0 ACAERN CC1CN(C(=O)c2nccn2C)C1 306709412 629671557 /nfs/dbraw/zinc/67/15/57/629671557.db2.gz LRWQFQAABSQGES-UHFFFAOYSA-N 0 0 179.223 0.512 10 0 ACAERN CC(C)CNC(=O)[C@H]1CCC(=O)O1 306687368 629671678 /nfs/dbraw/zinc/67/16/78/629671678.db2.gz HNDNTRUQYWGPPQ-SSDOTTSWSA-N 0 0 185.223 0.464 10 0 ACAERN C[C@@H]1C[C@@H](O)CN(c2ncccn2)C1 306687876 629671875 /nfs/dbraw/zinc/67/18/75/629671875.db2.gz LYTURAACLZYQRH-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN CO[C@@]1(C(=O)N2CC=CC2)CCOC1 306694888 629672853 /nfs/dbraw/zinc/67/28/53/629672853.db2.gz VFIZXVPPAJLOFH-JTQLQIEISA-N 0 0 197.234 0.190 10 0 ACAERN CC(=O)N1CCO[C@@H](C(F)F)C1 306753449 629673440 /nfs/dbraw/zinc/67/34/40/629673440.db2.gz JMEQDXHTQWWCAG-ZCFIWIBFSA-N 0 0 179.166 0.499 10 0 ACAERN O=C(NN1CCCC1)[C@@H]1CCCO1 306719729 629673413 /nfs/dbraw/zinc/67/34/13/629673413.db2.gz YORXQIMCNBNJBZ-QMMMGPOBSA-N 0 0 184.239 0.292 10 0 ACAERN C[C@H]1CN(C(=O)n2ccnc2)C[C@H]1O 306750550 629673517 /nfs/dbraw/zinc/67/35/17/629673517.db2.gz KQFYLFRTIOYWJB-JGVFFNPUSA-N 0 0 195.222 0.164 10 0 ACAERN C[C@H]1COC[C@@H](C)N1C(=O)C(F)F 306755710 629674317 /nfs/dbraw/zinc/67/43/17/629674317.db2.gz LJMOIYUXCBWNFZ-OLQVQODUSA-N 0 0 193.193 0.887 10 0 ACAERN C[C@H]1CN(C(=O)n2ccnc2)C[C@@H]1O 306750555 629674382 /nfs/dbraw/zinc/67/43/82/629674382.db2.gz KQFYLFRTIOYWJB-YUMQZZPRSA-N 0 0 195.222 0.164 10 0 ACAERN CO[C@]1(C(=O)N2CC=CC2)CCOC1 306694889 629674417 /nfs/dbraw/zinc/67/44/17/629674417.db2.gz VFIZXVPPAJLOFH-SNVBAGLBSA-N 0 0 197.234 0.190 10 0 ACAERN CCC1(O)CN(C(=O)n2ccnc2)C1 306756998 629674754 /nfs/dbraw/zinc/67/47/54/629674754.db2.gz SCOJSHVVYOKGNV-UHFFFAOYSA-N 0 0 195.222 0.308 10 0 ACAERN C[C@@H]1COC[C@@H](C)N1C(=O)C(F)F 306755713 629675255 /nfs/dbraw/zinc/67/52/55/629675255.db2.gz LJMOIYUXCBWNFZ-PHDIDXHHSA-N 0 0 193.193 0.887 10 0 ACAERN CC(=O)N1CCO[C@H](C(F)F)C1 306753448 629675543 /nfs/dbraw/zinc/67/55/43/629675543.db2.gz JMEQDXHTQWWCAG-LURJTMIESA-N 0 0 179.166 0.499 10 0 ACAERN CCNC(=O)c1cnn(CC)n1 306756966 629675879 /nfs/dbraw/zinc/67/58/79/629675879.db2.gz RZKNBGYKTYUJSX-UHFFFAOYSA-N 0 0 168.200 0.048 10 0 ACAERN C[C@@H]1CN(C(=O)n2ccnc2)C[C@H]1O 306750548 629675962 /nfs/dbraw/zinc/67/59/62/629675962.db2.gz KQFYLFRTIOYWJB-HTQZYQBOSA-N 0 0 195.222 0.164 10 0 ACAERN C[C@H]([NH2+][C@@H]1CSC1(C)C)C(=O)[O-] 306830031 629676560 /nfs/dbraw/zinc/67/65/60/629676560.db2.gz KUJJEXSMDSRCKC-NTSWFWBYSA-N 0 0 189.280 0.943 10 0 ACAERN Cc1n[nH]cc1C(=O)N[C@H](C)[C@@H](C)O 306769278 629677058 /nfs/dbraw/zinc/67/70/58/629677058.db2.gz AUBXYVQEAIUPSY-IYSWYEEDSA-N 0 0 197.238 0.217 10 0 ACAERN Cc1n[nH]cc1C(=O)N[C@@H](C)[C@H](C)O 306769272 629677078 /nfs/dbraw/zinc/67/70/78/629677078.db2.gz AUBXYVQEAIUPSY-FSPLSTOPSA-N 0 0 197.238 0.217 10 0 ACAERN CC(=O)NOC[C@@H]1CCO[C@H](C)C1 306796624 629677155 /nfs/dbraw/zinc/67/71/55/629677155.db2.gz WRWFWVYULMNWPR-VXNVDRBHSA-N 0 0 187.239 0.869 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)c1ccccn1 306843616 629677272 /nfs/dbraw/zinc/67/72/72/629677272.db2.gz GKUSYTLNXAITEC-SFYZADRCSA-N 0 0 194.234 0.581 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CSC1(C)C)C(=O)[O-] 306830032 629677599 /nfs/dbraw/zinc/67/75/99/629677599.db2.gz KUJJEXSMDSRCKC-PHDIDXHHSA-N 0 0 189.280 0.943 10 0 ACAERN C[C@H](NC(=O)C(C)(F)F)[C@@H](C)O 306826828 629678097 /nfs/dbraw/zinc/67/80/97/629678097.db2.gz GEKGGHQNQUYPIY-CRCLSJGQSA-N 0 0 181.182 0.527 10 0 ACAERN CC(C)OCC(=O)Nc1cn[nH]n1 306769400 629678143 /nfs/dbraw/zinc/67/81/43/629678143.db2.gz AHLWUQCQNPLDLL-UHFFFAOYSA-N 0 0 184.199 0.168 10 0 ACAERN COCC(=O)N1C[C@@H](O)CC[C@H]1C 306813483 629678430 /nfs/dbraw/zinc/67/84/30/629678430.db2.gz ATVNRBDPNJQQIR-SFYZADRCSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)C(C)(F)F 306826831 629678523 /nfs/dbraw/zinc/67/85/23/629678523.db2.gz GEKGGHQNQUYPIY-WHFBIAKZSA-N 0 0 181.182 0.527 10 0 ACAERN C[C@H](NC(=O)c1ccccn1)[C@@H](C)O 306843615 629678675 /nfs/dbraw/zinc/67/86/75/629678675.db2.gz GKUSYTLNXAITEC-JGVFFNPUSA-N 0 0 194.234 0.581 10 0 ACAERN C[C@H](O)[C@H](C)NC(=O)c1ccccn1 306843617 629678794 /nfs/dbraw/zinc/67/87/94/629678794.db2.gz GKUSYTLNXAITEC-YUMQZZPRSA-N 0 0 194.234 0.581 10 0 ACAERN CCC[C@@H]([NH3+])c1nc(=O)o[n-]1 82563940 520726942 /nfs/dbraw/zinc/72/69/42/520726942.db2.gz IMFNEHXIZCEDSD-SCSAIBSYSA-N 0 0 157.173 0.575 10 0 ACAERN Cc1n[nH]cc1C(=O)N[C@H](C)[C@H](C)O 306769279 629678909 /nfs/dbraw/zinc/67/89/09/629678909.db2.gz AUBXYVQEAIUPSY-VDTYLAMSSA-N 0 0 197.238 0.217 10 0 ACAERN CC(=O)NOC[C@H]1CCO[C@@H](C)C1 306796622 629679141 /nfs/dbraw/zinc/67/91/41/629679141.db2.gz WRWFWVYULMNWPR-CBAPKCEASA-N 0 0 187.239 0.869 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)C(C)(F)F 306826830 629679692 /nfs/dbraw/zinc/67/96/92/629679692.db2.gz GEKGGHQNQUYPIY-UHNVWZDZSA-N 0 0 181.182 0.527 10 0 ACAERN C[C@H]([NH2+][C@H]1CSC1(C)C)C(=O)[O-] 306830034 629679695 /nfs/dbraw/zinc/67/96/95/629679695.db2.gz KUJJEXSMDSRCKC-WDSKDSINSA-N 0 0 189.280 0.943 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)C(C)(F)F 306826829 629679866 /nfs/dbraw/zinc/67/98/66/629679866.db2.gz GEKGGHQNQUYPIY-RFZPGFLSSA-N 0 0 181.182 0.527 10 0 ACAERN CC(C)C(=O)O[C@@H]1CCNC1=O 306799252 629680113 /nfs/dbraw/zinc/68/01/13/629680113.db2.gz MUSFNSJLPUXSGH-ZCFIWIBFSA-N 0 0 171.196 0.074 10 0 ACAERN C[C@@H]([NH2+][C@H]1CSC1(C)C)C(=O)[O-] 306830033 629680373 /nfs/dbraw/zinc/68/03/73/629680373.db2.gz KUJJEXSMDSRCKC-RITPCOANSA-N 0 0 189.280 0.943 10 0 ACAERN C[C@H]1CC[C@H](O)CN1c1ncccn1 306907583 629680835 /nfs/dbraw/zinc/68/08/35/629680835.db2.gz NNOLFZNPGYVGLL-IUCAKERBSA-N 0 0 193.250 0.826 10 0 ACAERN Cc1cc(C(=O)N[C@H](C)[C@H](C)O)no1 306851733 629680857 /nfs/dbraw/zinc/68/08/57/629680857.db2.gz QYFSTGUMFXBKKA-RQJHMYQMSA-N 0 0 198.222 0.482 10 0 ACAERN Cc1cc(C(=O)N[C@@H](C)[C@H](C)O)no1 306851727 629681363 /nfs/dbraw/zinc/68/13/63/629681363.db2.gz QYFSTGUMFXBKKA-BQBZGAKWSA-N 0 0 198.222 0.482 10 0 ACAERN O=C(O[C@H]1CCOC1)c1cocn1 306869231 629681604 /nfs/dbraw/zinc/68/16/04/629681604.db2.gz SKUXAWRPXRSVSL-LURJTMIESA-N 0 0 183.163 0.620 10 0 ACAERN Cc1cc(C(=O)N[C@@H](C)[C@@H](C)O)no1 306851730 629681757 /nfs/dbraw/zinc/68/17/57/629681757.db2.gz QYFSTGUMFXBKKA-NKWVEPMBSA-N 0 0 198.222 0.482 10 0 ACAERN CC1(CNC(N)=O)CCC1 226777944 520729770 /nfs/dbraw/zinc/72/97/70/520729770.db2.gz JPACOGBOVOPAEL-UHFFFAOYSA-N 0 0 142.202 0.845 10 0 ACAERN CS(=O)(=O)Cc1cncc(F)c1 306163054 629690066 /nfs/dbraw/zinc/69/00/66/629690066.db2.gz GIWVBHUEAXCWKG-UHFFFAOYSA-N 0 0 189.211 0.765 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CCC(=O)N[C@H]1C 306913903 629683365 /nfs/dbraw/zinc/68/33/65/629683365.db2.gz QDXTYBJCDNXXHU-XMYQNILUSA-N 0 0 196.250 0.346 10 0 ACAERN C[C@H]1CC[C@@H](O)CN1c1ncccn1 306907582 629683467 /nfs/dbraw/zinc/68/34/67/629683467.db2.gz NNOLFZNPGYVGLL-DTWKUNHWSA-N 0 0 193.250 0.826 10 0 ACAERN Cc1cc(C(=O)N[C@H](C)[C@@H](C)O)no1 306851731 629684102 /nfs/dbraw/zinc/68/41/02/629684102.db2.gz QYFSTGUMFXBKKA-RNFRBKRXSA-N 0 0 198.222 0.482 10 0 ACAERN C[C@@H]1CC[C@H](O)CN1c1ncccn1 306907581 629684159 /nfs/dbraw/zinc/68/41/59/629684159.db2.gz NNOLFZNPGYVGLL-BDAKNGLRSA-N 0 0 193.250 0.826 10 0 ACAERN CC(C)=CC(=O)NCc1cn(C)nn1 306952500 629684977 /nfs/dbraw/zinc/68/49/77/629684977.db2.gz CYXJCJOCYPOVIL-UHFFFAOYSA-N 0 0 194.238 0.398 10 0 ACAERN C/C=C/C(=O)N[C@H](C)[C@H](C)O 306928858 629685031 /nfs/dbraw/zinc/68/50/31/629685031.db2.gz ZQNFSZBURXPFNE-ZVCMNORXSA-N 0 0 157.213 0.448 10 0 ACAERN CON(C)C(=O)N[C@H]1CC1(C)C 306951452 629685358 /nfs/dbraw/zinc/68/53/58/629685358.db2.gz GMLXSDMCAMNGSG-LURJTMIESA-N 0 0 172.228 0.988 10 0 ACAERN CONC(=O)CCC1CC1 306934113 629686212 /nfs/dbraw/zinc/68/62/12/629686212.db2.gz DWQAEHUXJHPJJS-UHFFFAOYSA-N 0 0 143.186 0.854 10 0 ACAERN CN1C[C@@H](OC(=O)C2CC2)CC1=O 306953671 629686350 /nfs/dbraw/zinc/68/63/50/629686350.db2.gz IMJUMDUHITVOMJ-ZETCQYMHSA-N 0 0 183.207 0.170 10 0 ACAERN C/C=C/C(=O)N[C@H](C)[C@@H](C)O 306928857 629686355 /nfs/dbraw/zinc/68/63/55/629686355.db2.gz ZQNFSZBURXPFNE-XIMOZBJHSA-N 0 0 157.213 0.448 10 0 ACAERN CCCONC(=O)C1CC1 306246696 629686936 /nfs/dbraw/zinc/68/69/36/629686936.db2.gz DXDIYDCLMTXEHC-UHFFFAOYSA-N 0 0 143.186 0.854 10 0 ACAERN CON(C)C(=O)c1ccnc(C)n1 306275583 629687003 /nfs/dbraw/zinc/68/70/03/629687003.db2.gz CXHJYMDXUMTXRF-UHFFFAOYSA-N 0 0 181.195 0.418 10 0 ACAERN Cc1nc(N)ccc1-c1ncnn1C 306201933 629687207 /nfs/dbraw/zinc/68/72/07/629687207.db2.gz VVKDWLLMRDGRNT-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CC[C@@H]1CCN1Cc1cnn(C)n1 306271220 629687340 /nfs/dbraw/zinc/68/73/40/629687340.db2.gz VKQCYRQZHBVQGT-SECBINFHSA-N 0 0 180.255 0.799 10 0 ACAERN CCON1C(=O)N[C@@H](CC)C1=O 306239513 629687465 /nfs/dbraw/zinc/68/74/65/629687465.db2.gz GWIVTQDISSDCLK-YFKPBYRVSA-N 0 0 172.184 0.268 10 0 ACAERN CCC1(C(=O)N[C@H]2C[C@@H]2C)COC1 306234913 629687705 /nfs/dbraw/zinc/68/77/05/629687705.db2.gz NNTSSWXNVKMNAB-YUMQZZPRSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Nc1cn(C)nn1 306277247 629687739 /nfs/dbraw/zinc/68/77/39/629687739.db2.gz FOFGLKKPMMPFHZ-RITPCOANSA-N 0 0 180.211 0.410 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Nc1cn(C)nn1 306277249 629687839 /nfs/dbraw/zinc/68/78/39/629687839.db2.gz FOFGLKKPMMPFHZ-WDSKDSINSA-N 0 0 180.211 0.410 10 0 ACAERN C[C@H]1C[C@H]1C(=O)Nc1cn(C)nn1 306277243 629687844 /nfs/dbraw/zinc/68/78/44/629687844.db2.gz FOFGLKKPMMPFHZ-NTSWFWBYSA-N 0 0 180.211 0.410 10 0 ACAERN C[C@@H](Nc1nnnn1C)c1ccc[nH]1 306275871 629688116 /nfs/dbraw/zinc/68/81/16/629688116.db2.gz GOXVHKFNVAUBAU-ZCFIWIBFSA-N 0 0 192.226 0.711 10 0 ACAERN C[C@H](N[C@H]1CCOC1=O)c1cn[nH]c1 306234781 629688205 /nfs/dbraw/zinc/68/82/05/629688205.db2.gz NVHAONGQKUFPEW-XPUUQOCRSA-N 0 0 195.222 0.376 10 0 ACAERN Cn1nncc1C(=O)OC1CCC1 306234019 629688322 /nfs/dbraw/zinc/68/83/22/629688322.db2.gz LGXSUBOIUXRBGA-UHFFFAOYSA-N 0 0 181.195 0.524 10 0 ACAERN CCC1(C(=O)N[C@@H]2C[C@H]2C)COC1 306234910 629688525 /nfs/dbraw/zinc/68/85/25/629688525.db2.gz NNTSSWXNVKMNAB-HTQZYQBOSA-N 0 0 183.251 0.938 10 0 ACAERN CC(C)C(=O)N1C[C@@H]2C[C@]2(CO)C1 306240742 629688748 /nfs/dbraw/zinc/68/87/48/629688748.db2.gz HNFFIUVJDQLVGF-WCBMZHEXSA-N 0 0 183.251 0.483 10 0 ACAERN CCC1(C(=O)N[C@H]2C[C@H]2C)COC1 306234912 629688863 /nfs/dbraw/zinc/68/88/63/629688863.db2.gz NNTSSWXNVKMNAB-SFYZADRCSA-N 0 0 183.251 0.938 10 0 ACAERN FCCN1C[C@@H]2CC[C@H](C1)O2 306266060 629688985 /nfs/dbraw/zinc/68/89/85/629688985.db2.gz BSTLDACUTOQCNX-OCAPTIKFSA-N 0 0 159.204 0.819 10 0 ACAERN CCC(=O)Oc1cnn(C)c1 306205397 629689534 /nfs/dbraw/zinc/68/95/34/629689534.db2.gz GHNMTFBLKJKHCM-UHFFFAOYSA-N 0 0 154.169 0.736 10 0 ACAERN C[C@H](NC(=O)[C@@H]1CC1(C)C)C(N)=O 306248566 629689616 /nfs/dbraw/zinc/68/96/16/629689616.db2.gz HKBQVBHIHZNWQG-WDSKDSINSA-N 0 0 184.239 0.023 10 0 ACAERN CC(C)C(=O)N1C[C@H]2C[C@@]2(CO)C1 306240741 629689686 /nfs/dbraw/zinc/68/96/86/629689686.db2.gz HNFFIUVJDQLVGF-SCZZXKLOSA-N 0 0 183.251 0.483 10 0 ACAERN CCC1(C(=O)N[C@@H]2C[C@@H]2C)COC1 306234911 629689777 /nfs/dbraw/zinc/68/97/77/629689777.db2.gz NNTSSWXNVKMNAB-JGVFFNPUSA-N 0 0 183.251 0.938 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)Nc1cn(C)nn1 306277245 629689792 /nfs/dbraw/zinc/68/97/92/629689792.db2.gz FOFGLKKPMMPFHZ-PHDIDXHHSA-N 0 0 180.211 0.410 10 0 ACAERN O=c1cc(N[C@@H]2CCC[C@H]2O)nc[nH]1 306247359 629689803 /nfs/dbraw/zinc/68/98/03/629689803.db2.gz FDBNOCMQKDHVCZ-RNFRBKRXSA-N 0 0 195.222 0.508 10 0 ACAERN CC[C@H]1CCN1Cc1cnn(C)n1 306271222 629689966 /nfs/dbraw/zinc/68/99/66/629689966.db2.gz VKQCYRQZHBVQGT-VIFPVBQESA-N 0 0 180.255 0.799 10 0 ACAERN C[C@H](Nc1nnnn1C)c1ccc[nH]1 306275870 629690004 /nfs/dbraw/zinc/69/00/04/629690004.db2.gz GOXVHKFNVAUBAU-LURJTMIESA-N 0 0 192.226 0.711 10 0 ACAERN CC(C)=C(C)C(=O)N[C@@H]1C[C@H]1CO 306274520 629690620 /nfs/dbraw/zinc/69/06/20/629690620.db2.gz BWNBHAFEUFKZGW-DTWKUNHWSA-N 0 0 183.251 0.840 10 0 ACAERN CC(C)C(=O)O[C@H]1CCCNC1=O 306279117 629691429 /nfs/dbraw/zinc/69/14/29/629691429.db2.gz HCJOZJMWBZGFKM-ZETCQYMHSA-N 0 0 185.223 0.464 10 0 ACAERN CONC(=O)CC1(C)CC1 306276654 629691759 /nfs/dbraw/zinc/69/17/59/629691759.db2.gz FDTMPVBSDKNVKI-UHFFFAOYSA-N 0 0 143.186 0.854 10 0 ACAERN C[C@H]1[NH2+][C@@H](C(=O)[O-])OCC12CC2 757145822 629692243 /nfs/dbraw/zinc/69/22/43/629692243.db2.gz PKIHHVTVRILLAJ-PHDIDXHHSA-N 0 0 171.196 0.186 10 0 ACAERN C[C@@H]1[NH2+][C@@H](C(=O)[O-])OCC12CC2 757145810 629692401 /nfs/dbraw/zinc/69/24/01/629692401.db2.gz PKIHHVTVRILLAJ-NTSWFWBYSA-N 0 0 171.196 0.186 10 0 ACAERN C[C@H]1[NH2+][C@H](C(=O)[O-])OCC12CC2 757145825 629693440 /nfs/dbraw/zinc/69/34/40/629693440.db2.gz PKIHHVTVRILLAJ-RITPCOANSA-N 0 0 171.196 0.186 10 0 ACAERN CC[C@]1(C)CCO[C@@H](C(=O)[O-])[NH2+]1 757145914 629693545 /nfs/dbraw/zinc/69/35/45/629693545.db2.gz JGCCESGYZYCYDD-POYBYMJQSA-N 0 0 173.212 0.576 10 0 ACAERN CC(C)[C@@H]1OC2(CNC2)NCC1(C)C 757145835 629694228 /nfs/dbraw/zinc/69/42/28/629694228.db2.gz IVBMNXPROZKOGP-VIFPVBQESA-N 0 0 198.310 0.957 10 0 ACAERN CCC1(CC)CCNC2(CNC2)O1 757145433 629694241 /nfs/dbraw/zinc/69/42/41/629694241.db2.gz OWWSSPUUTNEVCU-UHFFFAOYSA-N 0 0 184.283 0.855 10 0 ACAERN CC=C(C)C(=O)NCc1cn[nH]n1 306399497 629695709 /nfs/dbraw/zinc/69/57/09/629695709.db2.gz GAFIWLVSOAQWOE-UTCJRWHESA-N 0 0 180.211 0.387 10 0 ACAERN CC[C@@]1(C)CCO[C@@H](C(=O)[O-])[NH2+]1 757145924 629695773 /nfs/dbraw/zinc/69/57/73/629695773.db2.gz JGCCESGYZYCYDD-XPUUQOCRSA-N 0 0 173.212 0.576 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CCC2(CCC2)O1 757145742 629695810 /nfs/dbraw/zinc/69/58/10/629695810.db2.gz IQVNKKOGFLHDSH-ZCFIWIBFSA-N 0 0 171.196 0.330 10 0 ACAERN CC[C@@]1(C)CCO[C@H](C(=O)[O-])[NH2+]1 757145918 629695916 /nfs/dbraw/zinc/69/59/16/629695916.db2.gz JGCCESGYZYCYDD-SVRRBLITSA-N 0 0 173.212 0.576 10 0 ACAERN CC[C@]1(C)CCO[C@H](C(=O)[O-])[NH2+]1 757145912 629695901 /nfs/dbraw/zinc/69/59/01/629695901.db2.gz JGCCESGYZYCYDD-HTRCEHHLSA-N 0 0 173.212 0.576 10 0 ACAERN O=C(OC1CC1)c1cocn1 306363200 629695969 /nfs/dbraw/zinc/69/59/69/629695969.db2.gz WVINQVPUJJZQJH-UHFFFAOYSA-N 0 0 153.137 0.994 10 0 ACAERN CC(C)[C@H]1OC2(CNC2)NCC1(C)C 757145827 629695984 /nfs/dbraw/zinc/69/59/84/629695984.db2.gz IVBMNXPROZKOGP-SECBINFHSA-N 0 0 198.310 0.957 10 0 ACAERN C[C@@H]1[NH2+][C@H](C(=O)[O-])OCC12CC2 757145833 629696425 /nfs/dbraw/zinc/69/64/25/629696425.db2.gz PKIHHVTVRILLAJ-WDSKDSINSA-N 0 0 171.196 0.186 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H](C)[C@H](C)O 306976133 629704293 /nfs/dbraw/zinc/70/42/93/629704293.db2.gz CHGWQWAQXKZVMW-YWIQKCBGSA-N 0 0 171.240 0.528 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CCC2(CCC2)O1 757145741 629697151 /nfs/dbraw/zinc/69/71/51/629697151.db2.gz IQVNKKOGFLHDSH-LURJTMIESA-N 0 0 171.196 0.330 10 0 ACAERN CC(C)[C@@H]1O[C@H](C(=O)[O-])[NH2+]CC12CC2 757146112 629697707 /nfs/dbraw/zinc/69/77/07/629697707.db2.gz QLSWNOYAGGJZKG-JGVFFNPUSA-N 0 0 199.250 0.822 10 0 ACAERN O=C(CC1OCCO1)OCCF 306402862 629698335 /nfs/dbraw/zinc/69/83/35/629698335.db2.gz QUVTWSUDTWYNKG-UHFFFAOYSA-N 0 0 178.159 0.262 10 0 ACAERN CC(C)[C@H]1O[C@H](C(=O)[O-])[NH2+]CC12CC2 757146111 629698401 /nfs/dbraw/zinc/69/84/01/629698401.db2.gz QLSWNOYAGGJZKG-HTQZYQBOSA-N 0 0 199.250 0.822 10 0 ACAERN CCC(=O)O[C@@H]1CCCNC1=O 306449446 629698623 /nfs/dbraw/zinc/69/86/23/629698623.db2.gz MQDQFAAQGKTXRN-ZCFIWIBFSA-N 0 0 171.196 0.218 10 0 ACAERN CC(C)[C@@H]1OC2(CNC2)NCC12CC2 757146147 629698755 /nfs/dbraw/zinc/69/87/55/629698755.db2.gz QPAIBNHSJHDDKR-VIFPVBQESA-N 0 0 196.294 0.711 10 0 ACAERN CC(C)[C@H]1OC2(CNC2)NCC12CC2 757146137 629698868 /nfs/dbraw/zinc/69/88/68/629698868.db2.gz QPAIBNHSJHDDKR-SECBINFHSA-N 0 0 196.294 0.711 10 0 ACAERN O=C1CC[C@H](C(=O)NCC(F)F)O1 306403323 629698968 /nfs/dbraw/zinc/69/89/68/629698968.db2.gz SAYGWTSJHUVMMH-SCSAIBSYSA-N 0 0 193.149 0.073 10 0 ACAERN CC(=O)CCCCN1CC[C@H]1C(N)=O 757146151 629698981 /nfs/dbraw/zinc/69/89/81/629698981.db2.gz NGXACKJUHGHYQG-VIFPVBQESA-N 0 0 198.266 0.305 10 0 ACAERN CC(C)[C@@H]1O[C@@H](C(=O)[O-])[NH2+]CC12CC2 757146114 629699113 /nfs/dbraw/zinc/69/91/13/629699113.db2.gz QLSWNOYAGGJZKG-YUMQZZPRSA-N 0 0 199.250 0.822 10 0 ACAERN O=C(O[C@@H]1CCOC1=O)C1CCC1 306439893 629699148 /nfs/dbraw/zinc/69/91/48/629699148.db2.gz HNIZYOMYMDKKAW-SSDOTTSWSA-N 0 0 184.191 0.645 10 0 ACAERN Cc1nnc(N2CCOC[C@@H]2C)o1 306408291 629699273 /nfs/dbraw/zinc/69/92/73/629699273.db2.gz HTVRQPIAXWMJSB-LURJTMIESA-N 0 0 183.211 0.603 10 0 ACAERN O=C(O[C@H]1CCOC1=O)C1CCC1 306439894 629699633 /nfs/dbraw/zinc/69/96/33/629699633.db2.gz HNIZYOMYMDKKAW-ZETCQYMHSA-N 0 0 184.191 0.645 10 0 ACAERN CC(C)[C@H]1O[C@@H](C(=O)[O-])[NH2+]CC12CC2 757146113 629699643 /nfs/dbraw/zinc/69/96/43/629699643.db2.gz QLSWNOYAGGJZKG-SFYZADRCSA-N 0 0 199.250 0.822 10 0 ACAERN CC(=O)CCCCN1CC[C@@H]1C(N)=O 757146146 629700352 /nfs/dbraw/zinc/70/03/52/629700352.db2.gz NGXACKJUHGHYQG-SECBINFHSA-N 0 0 198.266 0.305 10 0 ACAERN Cn1cc(C(=O)OC2CC2)cn1 306453322 629701279 /nfs/dbraw/zinc/70/12/79/629701279.db2.gz XZMDVHCIWUVTBE-UHFFFAOYSA-N 0 0 166.180 0.739 10 0 ACAERN CC1(C)CNC2(CNC2)OC1(C)C 757148386 629702054 /nfs/dbraw/zinc/70/20/54/629702054.db2.gz UIBAJJQKSOYYOZ-UHFFFAOYSA-N 0 0 184.283 0.711 10 0 ACAERN CC(C)C(=O)N1C[C@@H](C)[C@H](CO)C1 306976107 629702125 /nfs/dbraw/zinc/70/21/25/629702125.db2.gz ADUBJEISYIKWDM-BDAKNGLRSA-N 0 0 185.267 0.729 10 0 ACAERN C1CC2(CCO1)NC1(CCO2)COC1 757148949 629702213 /nfs/dbraw/zinc/70/22/13/629702213.db2.gz ONAPHAWJSNNOCU-UHFFFAOYSA-N 0 0 199.250 0.272 10 0 ACAERN C[C@H]1CCNC2(COC2)O1 757148414 629702248 /nfs/dbraw/zinc/70/22/48/629702248.db2.gz VALKFJOBAXKKIU-LURJTMIESA-N 0 0 143.186 0.111 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]C[C@H](C2CC2)CO1 757147980 629702786 /nfs/dbraw/zinc/70/27/86/629702786.db2.gz MXBNNVQXQQZWNN-NKWVEPMBSA-N 0 0 171.196 0.043 10 0 ACAERN C[C@H]1O[C@H](C(=O)[O-])[NH2+]CC1(C)C 757148569 629703009 /nfs/dbraw/zinc/70/30/09/629703009.db2.gz NQCQYESBCOFPHO-PHDIDXHHSA-N 0 0 173.212 0.432 10 0 ACAERN O=C([O-])[C@H]1[NH2+]C[C@H](C2CC2)CO1 757147979 629703493 /nfs/dbraw/zinc/70/34/93/629703493.db2.gz MXBNNVQXQQZWNN-BQBZGAKWSA-N 0 0 171.196 0.043 10 0 ACAERN CC1(C)CCNC2(CNC2)O1 757148396 629703590 /nfs/dbraw/zinc/70/35/90/629703590.db2.gz NEYGDAJQKXUUFG-UHFFFAOYSA-N 0 0 156.229 0.074 10 0 ACAERN C[C@@H]1CCOC2(COC2)N1 757147928 629703924 /nfs/dbraw/zinc/70/39/24/629703924.db2.gz MVVCFEAAQURCOC-ZCFIWIBFSA-N 0 0 143.186 0.111 10 0 ACAERN C1CCC2(CC1)CNC1(CNC1)OC2 757148308 629703948 /nfs/dbraw/zinc/70/39/48/629703948.db2.gz MZLJQHDUEWALSQ-UHFFFAOYSA-N 0 0 196.294 0.856 10 0 ACAERN CN1CC[C@@]2(C1)NCC(F)(F)CO2 757148966 629703997 /nfs/dbraw/zinc/70/39/97/629703997.db2.gz OFWJGWBKQRDPSR-MRVPVSSYSA-N 0 0 192.209 0.273 10 0 ACAERN C[C@H]1O[C@@H](C(=O)[O-])[NH2+]CC1(C)C 757148584 629704107 /nfs/dbraw/zinc/70/41/07/629704107.db2.gz NQCQYESBCOFPHO-RITPCOANSA-N 0 0 173.212 0.432 10 0 ACAERN C[C@@H]1CCNC2(COC2)O1 757148420 629704671 /nfs/dbraw/zinc/70/46/71/629704671.db2.gz VALKFJOBAXKKIU-ZCFIWIBFSA-N 0 0 143.186 0.111 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]C[C@@H](C2CC2)CO1 757147981 629704889 /nfs/dbraw/zinc/70/48/89/629704889.db2.gz MXBNNVQXQQZWNN-RNFRBKRXSA-N 0 0 171.196 0.043 10 0 ACAERN C[C@H]1CCOC2(COC2)N1 757147927 629705352 /nfs/dbraw/zinc/70/53/52/629705352.db2.gz MVVCFEAAQURCOC-LURJTMIESA-N 0 0 143.186 0.111 10 0 ACAERN CC[C@@H]1CCNC2(COC2)O1 757149017 629705669 /nfs/dbraw/zinc/70/56/69/629705669.db2.gz VZAQALXGNSNQIM-SSDOTTSWSA-N 0 0 157.213 0.501 10 0 ACAERN C[C@@H]1O[C@@H](C(=O)[O-])[NH2+]CC1(C)C 757148615 629706537 /nfs/dbraw/zinc/70/65/37/629706537.db2.gz NQCQYESBCOFPHO-WDSKDSINSA-N 0 0 173.212 0.432 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@H](C)[C@@H](C)O 306976129 629707151 /nfs/dbraw/zinc/70/71/51/629707151.db2.gz CHGWQWAQXKZVMW-OSMVPFSASA-N 0 0 171.240 0.528 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N[C@@H](C)[C@@H](C)O 306976124 629707550 /nfs/dbraw/zinc/70/75/50/629707550.db2.gz CHGWQWAQXKZVMW-HSNKUXOKSA-N 0 0 171.240 0.528 10 0 ACAERN CN1CC[C@]2(C1)NCC(F)(F)CO2 757148979 629707957 /nfs/dbraw/zinc/70/79/57/629707957.db2.gz OFWJGWBKQRDPSR-QMMMGPOBSA-N 0 0 192.209 0.273 10 0 ACAERN C[C@@H]1O[C@H](C(=O)[O-])[NH2+]CC1(C)C 757148529 629708004 /nfs/dbraw/zinc/70/80/04/629708004.db2.gz NQCQYESBCOFPHO-NTSWFWBYSA-N 0 0 173.212 0.432 10 0 ACAERN [NH3+][C@]1(CC(=O)[O-])C[C@@H]2CCC[C@@H]21 757154186 629710391 /nfs/dbraw/zinc/71/03/91/629710391.db2.gz MNAYHIXOKDYXDB-ZKWXMUAHSA-N 0 0 169.224 0.979 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])C1CSC1 757154460 629710668 /nfs/dbraw/zinc/71/06/68/629710668.db2.gz NHWFUVXQUKHKSQ-SSDOTTSWSA-N 0 0 175.253 0.542 10 0 ACAERN C[C@H]1CC(C)(C)OC2(COC2)N1 757153949 629710774 /nfs/dbraw/zinc/71/07/74/629710774.db2.gz YSFQIZUJIPHVSO-ZETCQYMHSA-N 0 0 171.240 0.890 10 0 ACAERN C[C@@H](CF)NC(=O)c1ncccn1 306966573 629710837 /nfs/dbraw/zinc/71/08/37/629710837.db2.gz OPYPGNXWZTWTJX-LURJTMIESA-N 0 0 183.186 0.564 10 0 ACAERN C[C@@H]1CC(C)(C)OC2(COC2)N1 757153947 629710847 /nfs/dbraw/zinc/71/08/47/629710847.db2.gz YSFQIZUJIPHVSO-SSDOTTSWSA-N 0 0 171.240 0.890 10 0 ACAERN FC1(F)CC(c2nn[nH]n2)C1 95122954 629711928 /nfs/dbraw/zinc/71/19/28/629711928.db2.gz YGQHWZKBYKTQHQ-UHFFFAOYSA-N 0 0 160.127 0.712 10 0 ACAERN CN(C)c1noc(C2=COCC2)n1 306961874 629712163 /nfs/dbraw/zinc/71/21/63/629712163.db2.gz JSGIKFONZKIXQT-UHFFFAOYSA-N 0 0 181.195 0.897 10 0 ACAERN CC(=O)OC[C@@]1(F)CCOC1 306966557 629712601 /nfs/dbraw/zinc/71/26/01/629712601.db2.gz OOGFBNWLHXDOMH-SSDOTTSWSA-N 0 0 162.160 0.678 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])C1CSC1 757154461 629712716 /nfs/dbraw/zinc/71/27/16/629712716.db2.gz NHWFUVXQUKHKSQ-ZETCQYMHSA-N 0 0 175.253 0.542 10 0 ACAERN CCC1(CC)CNC2(CNC2)OC1 757149047 629712750 /nfs/dbraw/zinc/71/27/50/629712750.db2.gz PHUXANOLESBTQE-UHFFFAOYSA-N 0 0 184.283 0.712 10 0 ACAERN CON(C)C(=O)[C@@H]1CCCO[C@@H]1C 306979694 629712870 /nfs/dbraw/zinc/71/28/70/629712870.db2.gz DYSZEKXAWJLKBP-HTQZYQBOSA-N 0 0 187.239 0.821 10 0 ACAERN CCSC[C@@](C)([NH3+])CC(=O)[O-] 757154471 629713637 /nfs/dbraw/zinc/71/36/37/629713637.db2.gz OUXGCZHUSNAYQE-ZETCQYMHSA-N 0 0 177.269 0.932 10 0 ACAERN CC[C@H]1CCNC2(COC2)O1 757149034 629714979 /nfs/dbraw/zinc/71/49/79/629714979.db2.gz VZAQALXGNSNQIM-ZETCQYMHSA-N 0 0 157.213 0.501 10 0 ACAERN CCSC[C@](C)([NH3+])CC(=O)[O-] 757154465 629715443 /nfs/dbraw/zinc/71/54/43/629715443.db2.gz OUXGCZHUSNAYQE-SSDOTTSWSA-N 0 0 177.269 0.932 10 0 ACAERN CC(=O)OC[C@]1(F)CCOC1 306966559 629715503 /nfs/dbraw/zinc/71/55/03/629715503.db2.gz OOGFBNWLHXDOMH-ZETCQYMHSA-N 0 0 162.160 0.678 10 0 ACAERN [NH3+][C@@]1(CC(=O)[O-])C[C@@H]2CCC[C@@H]21 757154184 629715529 /nfs/dbraw/zinc/71/55/29/629715529.db2.gz MNAYHIXOKDYXDB-ACLDMZEESA-N 0 0 169.224 0.979 10 0 ACAERN CCn1ncc(Cn2cc(C)nn2)n1 93878962 629715542 /nfs/dbraw/zinc/71/55/42/629715542.db2.gz GFDWPYQCFPTHFG-UHFFFAOYSA-N 0 0 192.226 0.246 10 0 ACAERN CC(C)(C)NC(=O)N1CC[C@@H]1C(N)=O 757157474 629717232 /nfs/dbraw/zinc/71/72/32/629717232.db2.gz NINIFHYOHRGART-ZCFIWIBFSA-N 0 0 199.254 0.054 10 0 ACAERN CC(C)(C)NC(=O)N1CC[C@H]1C(N)=O 757157470 629717540 /nfs/dbraw/zinc/71/75/40/629717540.db2.gz NINIFHYOHRGART-LURJTMIESA-N 0 0 199.254 0.054 10 0 ACAERN CCCCNC(=O)N1CC[C@@H]1C(N)=O 757154703 629717584 /nfs/dbraw/zinc/71/75/84/629717584.db2.gz ARPPSGKVHSHLAD-SSDOTTSWSA-N 0 0 199.254 0.056 10 0 ACAERN CCCCNC(=O)N1CC[C@H]1C(N)=O 757154704 629718162 /nfs/dbraw/zinc/71/81/62/629718162.db2.gz ARPPSGKVHSHLAD-ZETCQYMHSA-N 0 0 199.254 0.056 10 0 ACAERN C[C@@H]1[C@@H]2OCC[C@H]2[C@]1([NH3+])CC(=O)[O-] 757159214 629718375 /nfs/dbraw/zinc/71/83/75/629718375.db2.gz LORQFBAOKYXJIO-YGBUUZGLSA-N 0 0 185.223 0.213 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cc[nH]c1 757186669 629721964 /nfs/dbraw/zinc/72/19/64/629721964.db2.gz DWUSQFCKGGIBIR-YUMQZZPRSA-N 0 0 180.207 0.402 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cc[nH]c1 757186663 629722083 /nfs/dbraw/zinc/72/20/83/629722083.db2.gz DWUSQFCKGGIBIR-JGVFFNPUSA-N 0 0 180.207 0.402 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cscn1 757187853 629722275 /nfs/dbraw/zinc/72/22/75/629722275.db2.gz ILLSBFLLFKOTMT-PHDIDXHHSA-N 0 0 198.247 0.531 10 0 ACAERN CCn1ncnc1/C=C/C(=O)OC 757186896 629722303 /nfs/dbraw/zinc/72/23/03/629722303.db2.gz GIGMCNGUKFLJNC-SNAWJCMRSA-N 0 0 181.195 0.484 10 0 ACAERN Cc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])[nH]n1 757187875 629722505 /nfs/dbraw/zinc/72/25/05/629722505.db2.gz FLCVWQGVDQJPAD-BQBZGAKWSA-N 0 0 195.222 0.106 10 0 ACAERN Cc1c[nH]nc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 757187849 629722760 /nfs/dbraw/zinc/72/27/60/629722760.db2.gz FGTKIYJFYHAXLX-RNFRBKRXSA-N 0 0 195.222 0.106 10 0 ACAERN Nc1[nH]c(=S)[nH]c(=O)c1C1CC1 757178817 629722859 /nfs/dbraw/zinc/72/28/59/629722859.db2.gz RKLOYUPIFHZVJX-UHFFFAOYSA-N 0 0 183.236 0.931 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cscn1 757187843 629722900 /nfs/dbraw/zinc/72/29/00/629722900.db2.gz ILLSBFLLFKOTMT-NTSWFWBYSA-N 0 0 198.247 0.531 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@]12CCSC2 757183347 629723226 /nfs/dbraw/zinc/72/32/26/629723226.db2.gz BFTURVIAAWSIEK-XPUUQOCRSA-N 0 0 187.264 0.414 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cc[nH]c1 757186665 629724617 /nfs/dbraw/zinc/72/46/17/629724617.db2.gz DWUSQFCKGGIBIR-SFYZADRCSA-N 0 0 180.207 0.402 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@]12CCSC2 757183345 629724675 /nfs/dbraw/zinc/72/46/75/629724675.db2.gz BFTURVIAAWSIEK-POYBYMJQSA-N 0 0 187.264 0.414 10 0 ACAERN O=C([O-])C1(C2C[NH2+]C2)CC1 757178943 629724749 /nfs/dbraw/zinc/72/47/49/629724749.db2.gz WXVNBXPJCMYATA-UHFFFAOYSA-N 0 0 141.170 0.071 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cscn1 757187860 629724771 /nfs/dbraw/zinc/72/47/71/629724771.db2.gz ILLSBFLLFKOTMT-WDSKDSINSA-N 0 0 198.247 0.531 10 0 ACAERN C[C@@H]1CC=CC[C@H]1NC(=O)CO 890766377 629725027 /nfs/dbraw/zinc/72/50/27/629725027.db2.gz AFYGAVQBNTXASH-HTQZYQBOSA-N 0 0 169.224 0.450 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cscn1 757187856 629725429 /nfs/dbraw/zinc/72/54/29/629725429.db2.gz ILLSBFLLFKOTMT-RITPCOANSA-N 0 0 198.247 0.531 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccsn1 757189801 629725615 /nfs/dbraw/zinc/72/56/15/629725615.db2.gz HSCKIOOYJYPOFD-NTSWFWBYSA-N 0 0 198.247 0.531 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@]12CCSC2 757183346 629725632 /nfs/dbraw/zinc/72/56/32/629725632.db2.gz BFTURVIAAWSIEK-SVRRBLITSA-N 0 0 187.264 0.414 10 0 ACAERN CCOC(=O)/C=C/c1ncnn1CC 757185819 629725710 /nfs/dbraw/zinc/72/57/10/629725710.db2.gz AQCQHCDDBNGIFE-AATRIKPKSA-N 0 0 195.222 0.874 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccsn1 757189806 629725725 /nfs/dbraw/zinc/72/57/25/629725725.db2.gz HSCKIOOYJYPOFD-PHDIDXHHSA-N 0 0 198.247 0.531 10 0 ACAERN Cc1c[nH]nc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757187851 629725803 /nfs/dbraw/zinc/72/58/03/629725803.db2.gz FGTKIYJFYHAXLX-RQJHMYQMSA-N 0 0 195.222 0.106 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cnsc1 757193880 629726445 /nfs/dbraw/zinc/72/64/45/629726445.db2.gz UHBGNASFZXVEJQ-BQBZGAKWSA-N 0 0 198.247 0.531 10 0 ACAERN CCONC(=O)[C@@H]1CCCO[C@@H]1C 307032881 629733029 /nfs/dbraw/zinc/73/30/29/629733029.db2.gz LGYNMGKEYPIGFZ-HTQZYQBOSA-N 0 0 187.239 0.869 10 0 ACAERN Cc1cocc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757193835 629726577 /nfs/dbraw/zinc/72/65/77/629726577.db2.gz SKZDZBJSIAJAFI-SFYZADRCSA-N 0 0 195.218 0.976 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cnsc1 757193883 629726622 /nfs/dbraw/zinc/72/66/22/629726622.db2.gz UHBGNASFZXVEJQ-RQJHMYQMSA-N 0 0 198.247 0.531 10 0 ACAERN Cc1cocc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 757193836 629726747 /nfs/dbraw/zinc/72/67/47/629726747.db2.gz SKZDZBJSIAJAFI-YUMQZZPRSA-N 0 0 195.218 0.976 10 0 ACAERN Cc1cocc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 757193834 629726787 /nfs/dbraw/zinc/72/67/87/629726787.db2.gz SKZDZBJSIAJAFI-JGVFFNPUSA-N 0 0 195.218 0.976 10 0 ACAERN CCCn1[nH]c(=O)c2cncnc21 757193849 629726804 /nfs/dbraw/zinc/72/68/04/629726804.db2.gz ZZZQHZFLBAZVBS-UHFFFAOYSA-N 0 0 178.195 0.942 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cnsc1 757193881 629727004 /nfs/dbraw/zinc/72/70/04/629727004.db2.gz UHBGNASFZXVEJQ-NKWVEPMBSA-N 0 0 198.247 0.531 10 0 ACAERN Cc1cocc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 757193833 629727031 /nfs/dbraw/zinc/72/70/31/629727031.db2.gz SKZDZBJSIAJAFI-HTQZYQBOSA-N 0 0 195.218 0.976 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccns1 757193808 629727161 /nfs/dbraw/zinc/72/71/61/629727161.db2.gz SIBGXFQZFOWTQZ-NTSWFWBYSA-N 0 0 198.247 0.531 10 0 ACAERN COC(=O)NCC1(C)OCCCO1 306999001 629729323 /nfs/dbraw/zinc/72/93/23/629729323.db2.gz YZLVSQRVVZBOAD-UHFFFAOYSA-N 0 0 189.211 0.496 10 0 ACAERN CCCONC(=O)C[C@@H](C)OC 844084129 629729698 /nfs/dbraw/zinc/72/96/98/629729698.db2.gz CJACHEMWSUBWDX-SSDOTTSWSA-N 0 0 175.228 0.869 10 0 ACAERN CCCONC(=O)C[C@H](C)OC 844084130 629729989 /nfs/dbraw/zinc/72/99/89/629729989.db2.gz CJACHEMWSUBWDX-ZETCQYMHSA-N 0 0 175.228 0.869 10 0 ACAERN CCSCSC[C@H](O)CO 306995457 629730131 /nfs/dbraw/zinc/73/01/31/629730131.db2.gz QIFRFSSXNQSRQE-ZCFIWIBFSA-N 0 0 182.310 0.783 10 0 ACAERN C[C@H]1CN(Cc2cnn(C)n2)[C@H]1C 306995711 629730264 /nfs/dbraw/zinc/73/02/64/629730264.db2.gz QVMZKOJIWUACEH-YUMQZZPRSA-N 0 0 180.255 0.655 10 0 ACAERN CCSCSC[C@@H](O)CO 306995456 629731100 /nfs/dbraw/zinc/73/11/00/629731100.db2.gz QIFRFSSXNQSRQE-LURJTMIESA-N 0 0 182.310 0.783 10 0 ACAERN CON(C)CN1C(=O)CC12CCC2 306999819 629731246 /nfs/dbraw/zinc/73/12/46/629731246.db2.gz BNEWGYSLDMOOJV-UHFFFAOYSA-N 0 0 184.239 0.592 10 0 ACAERN C[C@H]1[C@H](C)CN1Cc1cnn(C)n1 306995710 629731314 /nfs/dbraw/zinc/73/13/14/629731314.db2.gz QVMZKOJIWUACEH-SFYZADRCSA-N 0 0 180.255 0.655 10 0 ACAERN Cc1ncn(CC[S@@](C)=O)c1C 306995166 629731490 /nfs/dbraw/zinc/73/14/90/629731490.db2.gz POYAHOYSURTRHX-GFCCVEGCSA-N 0 0 186.280 0.878 10 0 ACAERN C/C=C/C(=O)N1C[C@H](C)C[C@@H](O)C1 307031579 629734323 /nfs/dbraw/zinc/73/43/23/629734323.db2.gz QQRDHEGJIJJCPH-HUGTUPKYSA-N 0 0 183.251 0.792 10 0 ACAERN CCONC(=O)[C@@H]1CCCO[C@H]1C 307032882 629734850 /nfs/dbraw/zinc/73/48/50/629734850.db2.gz LGYNMGKEYPIGFZ-JGVFFNPUSA-N 0 0 187.239 0.869 10 0 ACAERN CCONC(=O)[C@H]1CCCO[C@@H]1C 307032883 629736364 /nfs/dbraw/zinc/73/63/64/629736364.db2.gz LGYNMGKEYPIGFZ-SFYZADRCSA-N 0 0 187.239 0.869 10 0 ACAERN C[N@H+](Cn1cnnc1)C1CCC1 307003628 629736445 /nfs/dbraw/zinc/73/64/45/629736445.db2.gz CFLIAWURGWPPTO-UHFFFAOYSA-N 0 0 166.228 0.720 10 0 ACAERN C/C=C/C(=O)N1C[C@@H](O)C[C@@H](C)C1 307031575 629736792 /nfs/dbraw/zinc/73/67/92/629736792.db2.gz QQRDHEGJIJJCPH-BKIAHZASSA-N 0 0 183.251 0.792 10 0 ACAERN CCONC(=O)[C@H]1CCCO[C@H]1C 307032884 629736976 /nfs/dbraw/zinc/73/69/76/629736976.db2.gz LGYNMGKEYPIGFZ-YUMQZZPRSA-N 0 0 187.239 0.869 10 0 ACAERN Cc1c[nH]nc1C(=O)N[C@H](C)[C@@H](C)O 307092133 629737352 /nfs/dbraw/zinc/73/73/52/629737352.db2.gz ADECJJVCXGTAJG-RNFRBKRXSA-N 0 0 197.238 0.217 10 0 ACAERN CC(=O)NOCCCCF 307048033 629737397 /nfs/dbraw/zinc/73/73/97/629737397.db2.gz FRVYTVUJBDWLCT-UHFFFAOYSA-N 0 0 149.165 0.804 10 0 ACAERN C[C@H](CO)SCC[S@@](C)=O 307051099 629737688 /nfs/dbraw/zinc/73/76/88/629737688.db2.gz IKAGFZCJSNYPST-LHLIQPBNSA-N 0 0 182.310 0.479 10 0 ACAERN CCNC(=S)N(CC)OC 307048756 629737799 /nfs/dbraw/zinc/73/77/99/629737799.db2.gz GDZGRNKNQMRIOF-UHFFFAOYSA-N 0 0 162.258 0.764 10 0 ACAERN CC(F)(F)C(=O)NCc1cn[nH]n1 307070329 629737820 /nfs/dbraw/zinc/73/78/20/629737820.db2.gz VNWGVVMMDQSRTE-UHFFFAOYSA-N 0 0 190.153 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/nfs/dbraw/zinc/74/48/29/629744829.db2.gz ODPYOGMNPMYXEZ-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN C[C@H](NC(=O)c1cc[nH]c1)[C@@H](C)O 307136972 629745309 /nfs/dbraw/zinc/74/53/09/629745309.db2.gz WCTJIPQTNUWZIV-NKWVEPMBSA-N 0 0 182.223 0.514 10 0 ACAERN COC[C@@H](C)C(=O)Nc1ccon1 307137963 629745595 /nfs/dbraw/zinc/74/55/95/629745595.db2.gz YOVVCEFJJQSCGY-ZCFIWIBFSA-N 0 0 184.195 0.896 10 0 ACAERN CN1CN(C/C=C/Cl)CC1=O 307126588 629745607 /nfs/dbraw/zinc/74/56/07/629745607.db2.gz IHSHMQCNEOCCDG-NSCUHMNNSA-N 0 0 174.631 0.470 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)c1ccncc1 307113546 629745888 /nfs/dbraw/zinc/74/58/88/629745888.db2.gz MSYVVGHYKVWBDE-SFYZADRCSA-N 0 0 194.234 0.581 10 0 ACAERN C[C@H](NC(=O)c1ccncc1)[C@@H](C)O 307113545 629746402 /nfs/dbraw/zinc/74/64/02/629746402.db2.gz MSYVVGHYKVWBDE-JGVFFNPUSA-N 0 0 194.234 0.581 10 0 ACAERN Cc1nnc(NCC2(C)COC2)n1C 307199420 629748655 /nfs/dbraw/zinc/74/86/55/629748655.db2.gz ZPOFYZFQHJIXGB-UHFFFAOYSA-N 0 0 196.254 0.572 10 0 ACAERN 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/nfs/dbraw/zinc/75/09/50/629750950.db2.gz IFTROTHLTXQXNA-LYFYHCNISA-N 0 0 171.196 0.089 10 0 ACAERN CC1(C)[C@@H](O)CCN1c1cnccn1 307195781 629751443 /nfs/dbraw/zinc/75/14/43/629751443.db2.gz RXQSCOBHXWRIBM-QMMMGPOBSA-N 0 0 193.250 0.826 10 0 ACAERN C[C@H]1[C@H](C)CN1[C@@H]1CCOC1=O 307194437 629751803 /nfs/dbraw/zinc/75/18/03/629751803.db2.gz PNWMJIKNHYVFFL-GJMOJQLCSA-N 0 0 169.224 0.642 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)O[C@H]1CNOC1 307177572 629751867 /nfs/dbraw/zinc/75/18/67/629751867.db2.gz IFTROTHLTXQXNA-VQVTYTSYSA-N 0 0 171.196 0.089 10 0 ACAERN CONC(=O)CCCSC 307176013 629751919 /nfs/dbraw/zinc/75/19/19/629751919.db2.gz GRDMMDLSFYHCGB-UHFFFAOYSA-N 0 0 163.242 0.807 10 0 ACAERN C[C@H](NC(=O)[C@H]1CCCO1)[C@@H](C)O 307233069 629753253 /nfs/dbraw/zinc/75/32/53/629753253.db2.gz CJAWFUMPORBHBZ-XLPZGREQSA-N 0 0 187.239 0.051 10 0 ACAERN CC(C)NC(=O)N[C@@H](C)[C@H](C)O 307212599 629754031 /nfs/dbraw/zinc/75/40/31/629754031.db2.gz VWCKCCYRUWUFCA-BQBZGAKWSA-N 0 0 174.244 0.463 10 0 ACAERN 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307534783 629780894 /nfs/dbraw/zinc/78/08/94/629780894.db2.gz NCRYXZATEMKYBS-WCTZXXKLSA-N 0 0 186.255 0.463 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)c1ccon1 307525205 629781033 /nfs/dbraw/zinc/78/10/33/629781033.db2.gz DMKWHHHOGJQMJA-RITPCOANSA-N 0 0 184.195 0.174 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H](O)C(C)(C)C 307536538 629781086 /nfs/dbraw/zinc/78/10/86/629781086.db2.gz OAGIRWUNCKVDJB-GJMOJQLCSA-N 0 0 185.267 0.918 10 0 ACAERN CC[C@@H]1OCCC[C@@H]1C(=O)NOC 307583126 629781160 /nfs/dbraw/zinc/78/11/60/629781160.db2.gz XSJMFZRLNSJYEI-YUMQZZPRSA-N 0 0 187.239 0.869 10 0 ACAERN C[C@H](NC(=O)c1ccon1)[C@@H](C)O 307525202 629781319 /nfs/dbraw/zinc/78/13/19/629781319.db2.gz DMKWHHHOGJQMJA-NTSWFWBYSA-N 0 0 184.195 0.174 10 0 ACAERN C[C@@H](CF)NC(=O)[C@H]1C[C@@H](C)CO1 891155778 629781946 /nfs/dbraw/zinc/78/19/46/629781946.db2.gz FSNUXEMHQYXYKW-GJMOJQLCSA-N 0 0 189.230 0.886 10 0 ACAERN C[C@@H]1CC[C@H](O)CN1C(=O)C(F)F 307575968 629782889 /nfs/dbraw/zinc/78/28/89/629782889.db2.gz 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629803644 /nfs/dbraw/zinc/80/36/44/629803644.db2.gz BZZYMEDNJOXYHP-PRHODGIISA-N 0 0 193.287 0.656 10 0 ACAERN C[C@@H]1CC[N@H+](C[C@@H](O)CO)C[C@@H]1F 307659129 629803626 /nfs/dbraw/zinc/80/36/26/629803626.db2.gz BMBINWRAUAGNRH-HLTSFMKQSA-N 0 0 191.246 0.020 10 0 ACAERN O=C(OCCF)[C@H]1CCCO1 307665573 629803678 /nfs/dbraw/zinc/80/36/78/629803678.db2.gz AYBRECDEAPACIK-ZCFIWIBFSA-N 0 0 162.160 0.678 10 0 ACAERN C[C@@H]1CC[N@H+](C[C@H](O)CO)C[C@H]1F 307659130 629803683 /nfs/dbraw/zinc/80/36/83/629803683.db2.gz BMBINWRAUAGNRH-HRDYMLBCSA-N 0 0 191.246 0.020 10 0 ACAERN CONC(=O)N[C@H](C)[C@H]1CCCO1 307698328 629804033 /nfs/dbraw/zinc/80/40/33/629804033.db2.gz MUMVGPGMFQXOER-RNFRBKRXSA-N 0 0 188.227 0.415 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NN1CCCC1 307697745 629804350 /nfs/dbraw/zinc/80/43/50/629804350.db2.gz MHHKINYGEYHCEQ-JGVFFNPUSA-N 0 0 168.240 0.769 10 0 ACAERN O=C(OCCO)c1ccsc1 307683721 629804428 /nfs/dbraw/zinc/80/44/28/629804428.db2.gz HSENLRYCPNBISU-UHFFFAOYSA-N 0 0 172.205 0.897 10 0 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307131168 630148617 /nfs/dbraw/zinc/14/86/17/630148617.db2.gz KZCFQDIJTVABQB-UHFFFAOYSA-N 0 0 197.223 0.654 10 0 ACAERN Cc1ncoc1C(=O)N[C@@H](C)[C@@H](C)O 307143221 630148655 /nfs/dbraw/zinc/14/86/55/630148655.db2.gz GLJKWNXWYZLHDX-CAHLUQPWSA-N 0 0 198.222 0.482 10 0 ACAERN CC1(C)C[C@H]1C(=O)N[C@@H]1C[C@H]1CO 307158755 630148845 /nfs/dbraw/zinc/14/88/45/630148845.db2.gz ZZGPPHOAGFIINQ-BIIVOSGPSA-N 0 0 183.251 0.530 10 0 ACAERN CC(=O)OCc1cnc(C)nc1 307140659 630148882 /nfs/dbraw/zinc/14/88/82/630148882.db2.gz BANOJWDEKWYPQZ-UHFFFAOYSA-N 0 0 166.180 0.848 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)c1cc[nH]c1 307136974 630148948 /nfs/dbraw/zinc/14/89/48/630148948.db2.gz WCTJIPQTNUWZIV-RQJHMYQMSA-N 0 0 182.223 0.514 10 0 ACAERN CSCC(=O)NN1CCCCC1 307160166 630149061 /nfs/dbraw/zinc/14/90/61/630149061.db2.gz JUNHBCLBWQQCNF-UHFFFAOYSA-N 0 0 188.296 0.867 10 0 ACAERN C[C@@H](O)[C@@H](C)NC(=O)c1cc[nH]c1 307136973 630149178 /nfs/dbraw/zinc/14/91/78/630149178.db2.gz WCTJIPQTNUWZIV-RNFRBKRXSA-N 0 0 182.223 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732526956 630781837 /nfs/dbraw/zinc/78/18/37/630781837.db2.gz APMYHPLXORUXRE-UHFFFAOYSA-N 0 0 194.234 0.720 10 0 ACAERN CC[C@@H](NC(=O)CCF)[C@@H](C)O 909027707 630782284 /nfs/dbraw/zinc/78/22/84/630782284.db2.gz XNTRTRHQMYYTPM-RNFRBKRXSA-N 0 0 177.219 0.622 10 0 ACAERN C/C=C/C(=O)N1CC(C)(CO)C1 909041334 630782414 /nfs/dbraw/zinc/78/24/14/630782414.db2.gz FJDHPYQOCXAUBM-ONEGZZNKSA-N 0 0 169.224 0.403 10 0 ACAERN CC(C)[C@@H](CO)ONC(=O)CCF 909052307 630782539 /nfs/dbraw/zinc/78/25/39/630782539.db2.gz ADWONGOYSQKQQP-SSDOTTSWSA-N 0 0 193.218 0.411 10 0 ACAERN CC[C@@H](NC(=O)CCF)[C@H](C)O 909027706 630782607 /nfs/dbraw/zinc/78/26/07/630782607.db2.gz XNTRTRHQMYYTPM-NKWVEPMBSA-N 0 0 177.219 0.622 10 0 ACAERN CC[C@H](NC(=O)CCF)[C@@H](C)O 909027708 630782632 /nfs/dbraw/zinc/78/26/32/630782632.db2.gz XNTRTRHQMYYTPM-RQJHMYQMSA-N 0 0 177.219 0.622 10 0 ACAERN COCC(COC)NC(=O)CCF 909029868 630782656 /nfs/dbraw/zinc/78/26/56/630782656.db2.gz DXPULBQNARDKDM-UHFFFAOYSA-N 0 0 193.218 0.124 10 0 ACAERN 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/nfs/dbraw/zinc/79/87/19/630798719.db2.gz BNNLYBYNUJRUCT-UMBAGQNISA-N 0 0 193.246 0.978 10 0 ACAERN O=C([C@@H](O)C1CCC1)N1CC=CC1 910017306 630798731 /nfs/dbraw/zinc/79/87/31/630798731.db2.gz HRQICRZOXKWVPU-VIFPVBQESA-N 0 0 181.235 0.546 10 0 ACAERN CC1=NO[C@@H](CSCC(N)=O)C1 917852580 630798782 /nfs/dbraw/zinc/79/87/82/630798782.db2.gz ONRXULSKLKWAHX-ZCFIWIBFSA-N 0 0 188.252 0.370 10 0 ACAERN O=C(OCn1ccnn1)C1CC1 917703301 630798851 /nfs/dbraw/zinc/79/88/51/630798851.db2.gz DYQVCZJZAXUGQU-UHFFFAOYSA-N 0 0 167.168 0.189 10 0 ACAERN Cc1ccc(C(=O)N2CC=CC2)nn1 910020114 630799029 /nfs/dbraw/zinc/79/90/29/630799029.db2.gz FVLIJVIOYMBVKX-UHFFFAOYSA-N 0 0 189.218 0.797 10 0 ACAERN O=C(O[C@H]1CCOC1)[C@@H]1CCOC1 910038579 630799121 /nfs/dbraw/zinc/79/91/21/630799121.db2.gz CVMKXHXYVBOLIS-SFYZADRCSA-N 0 0 186.207 0.355 10 0 ACAERN Cn1cc(C(=O)N2CC=CC2)[nH]c1=O 910015645 630799132 /nfs/dbraw/zinc/79/91/32/630799132.db2.gz NVMFUDBYBCIVRU-UHFFFAOYSA-N 0 0 193.206 0.138 10 0 ACAERN O=C([C@H](O)C1CCC1)N1CC=CC1 910017305 630799256 /nfs/dbraw/zinc/79/92/56/630799256.db2.gz HRQICRZOXKWVPU-SECBINFHSA-N 0 0 181.235 0.546 10 0 ACAERN O=C([C@H](O)C1CC1)N1CC=CC1 910017372 630799264 /nfs/dbraw/zinc/79/92/64/630799264.db2.gz HNPMAPWBZCSOEZ-MRVPVSSYSA-N 0 0 167.208 0.156 10 0 ACAERN C[C@@H](O)CSCOC(=O)N(C)C 917847414 630799372 /nfs/dbraw/zinc/79/93/72/630799372.db2.gz JOELENDROIKRQZ-ZCFIWIBFSA-N 0 0 193.268 0.756 10 0 ACAERN O=C(Cn1ccnn1)C1(Cl)CC1 917703896 630799414 /nfs/dbraw/zinc/79/94/14/630799414.db2.gz GYXHGPWEPSQTEV-UHFFFAOYSA-N 0 0 185.614 0.619 10 0 ACAERN c1cn(C[C@@H]2CCC3(COC3)O2)nn1 917704548 630799472 /nfs/dbraw/zinc/79/94/72/630799472.db2.gz JPLAKKVYIPYGRU-QMMMGPOBSA-N 0 0 195.222 0.226 10 0 ACAERN COC(=O)CC(=O)N[C@H]1CC12CC2 911289696 630804643 /nfs/dbraw/zinc/80/46/43/630804643.db2.gz BEYJXQXIWHLJLB-LURJTMIESA-N 0 0 183.207 0.218 10 0 ACAERN C[C@](O)(CS(C)(=O)=O)C(F)F 917800803 630799774 /nfs/dbraw/zinc/79/97/74/630799774.db2.gz CODNGSIKBNWKPO-YFKPBYRVSA-N 0 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CODNGSIKBNWKPO-RXMQYKEDSA-N 0 0 188.195 0.047 10 0 ACAERN Cn1ccnc1NC(=O)CCF 910454863 630800457 /nfs/dbraw/zinc/80/04/57/630800457.db2.gz VUVOUWXOMHNHEF-UHFFFAOYSA-N 0 0 171.175 0.718 10 0 ACAERN Cc1c[nH]nc1CSCC(N)=O 917852187 630800500 /nfs/dbraw/zinc/80/05/00/630800500.db2.gz FXGUVCZXNFFCKD-UHFFFAOYSA-N 0 0 185.252 0.437 10 0 ACAERN CC1=NO[C@H](CSCC(N)=O)C1 917852578 630800654 /nfs/dbraw/zinc/80/06/54/630800654.db2.gz ONRXULSKLKWAHX-LURJTMIESA-N 0 0 188.252 0.370 10 0 ACAERN CC(=O)OC[C@@H]1CCCOC1 150305825 630800762 /nfs/dbraw/zinc/80/07/62/630800762.db2.gz AQRPBNBDZVLJPO-MRVPVSSYSA-N 0 0 158.197 0.976 10 0 ACAERN CC[C@@H](CO)C(=O)Nc1nccn1C 910450788 630800793 /nfs/dbraw/zinc/80/07/93/630800793.db2.gz FLWNMKASYGUZKA-ZETCQYMHSA-N 0 0 197.238 0.377 10 0 ACAERN CN(C)C(=O)OCSCCCO 917847430 630800829 /nfs/dbraw/zinc/80/08/29/630800829.db2.gz KBCGQAYUNVZHKY-UHFFFAOYSA-N 0 0 193.268 0.758 10 0 ACAERN O=C1c2nccnc2C(=O)N1CCF 917815978 630800864 /nfs/dbraw/zinc/80/08/64/630800864.db2.gz 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/nfs/dbraw/zinc/80/15/18/630801518.db2.gz NPRZRLFSMNISKL-UHFFFAOYSA-N 0 0 194.194 0.225 10 0 ACAERN Cc1cnc(CNC(=O)CCF)nc1 910669401 630801592 /nfs/dbraw/zinc/80/15/92/630801592.db2.gz CXRHFHTTYDRTQY-UHFFFAOYSA-N 0 0 197.213 0.761 10 0 ACAERN CC[C@H](CO)C(=O)Nc1nccn1C 910450787 630801863 /nfs/dbraw/zinc/80/18/63/630801863.db2.gz FLWNMKASYGUZKA-SSDOTTSWSA-N 0 0 197.238 0.377 10 0 ACAERN C/C=C/[C@H](O)C(=O)N[C@H]1CC1(C)C 910417867 630801951 /nfs/dbraw/zinc/80/19/51/630801951.db2.gz CSDWDCRTJBYATP-VEVSIANRSA-N 0 0 183.251 0.838 10 0 ACAERN CCn1ccc(CNC(=O)CCF)n1 910410653 630802142 /nfs/dbraw/zinc/80/21/42/630802142.db2.gz QFLRQNANYNDCPU-UHFFFAOYSA-N 0 0 199.229 0.879 10 0 ACAERN C/C=C/[C@H](O)C(=O)Nc1nccn1C 910452337 630802089 /nfs/dbraw/zinc/80/20/89/630802089.db2.gz LBIJWRLAZKFLDI-SDLBARTOSA-N 0 0 195.222 0.296 10 0 ACAERN CC(=O)OC[C@H]1CCCOC1 150306044 630802115 /nfs/dbraw/zinc/80/21/15/630802115.db2.gz AQRPBNBDZVLJPO-QMMMGPOBSA-N 0 0 158.197 0.976 10 0 ACAERN Cc1nnc(COC(=O)C(C)C)n1C 917951044 630802145 /nfs/dbraw/zinc/80/21/45/630802145.db2.gz PHQLXUNLBDJHQT-UHFFFAOYSA-N 0 0 197.238 0.823 10 0 ACAERN CO[C@@H](C)C(=O)OCc1nccn1C 917947536 630802192 /nfs/dbraw/zinc/80/21/92/630802192.db2.gz RTUQSGNWIBIKFY-ZETCQYMHSA-N 0 0 198.222 0.498 10 0 ACAERN CON(C)C(=O)/C=C/c1cnccn1 918150008 630802221 /nfs/dbraw/zinc/80/22/21/630802221.db2.gz MMDBZZUZJDZJFK-ONEGZZNKSA-N 0 0 193.206 0.510 10 0 ACAERN CCS(=O)(=O)COC(=O)N(C)C 917947631 630802301 /nfs/dbraw/zinc/80/23/01/630802301.db2.gz KTXYISUWRDIVSD-UHFFFAOYSA-N 0 0 195.240 0.077 10 0 ACAERN CCCC(=O)OCc1nnc(C)n1C 917951102 630802441 /nfs/dbraw/zinc/80/24/41/630802441.db2.gz RHOWCXGROWMACO-UHFFFAOYSA-N 0 0 197.238 0.967 10 0 ACAERN C/C=C\[C@H](O)C(=O)Nc1nccn1C 910452334 630802596 /nfs/dbraw/zinc/80/25/96/630802596.db2.gz LBIJWRLAZKFLDI-AVALRIAPSA-N 0 0 195.222 0.296 10 0 ACAERN O=C(CCF)N1CCO[C@@H](CF)C1 910403427 630802790 /nfs/dbraw/zinc/80/27/90/630802790.db2.gz QCRLABHTJPLTBM-ZETCQYMHSA-N 0 0 193.193 0.543 10 0 ACAERN CO[C@H](C)C(=O)OCc1nccn1C 917947535 630802820 /nfs/dbraw/zinc/80/28/20/630802820.db2.gz RTUQSGNWIBIKFY-SSDOTTSWSA-N 0 0 198.222 0.498 10 0 ACAERN Cn1nnn(C2CC3(CCC3)C2)c1=O 918082606 630802853 /nfs/dbraw/zinc/80/28/53/630802853.db2.gz UYOQNBIUZQNYJU-UHFFFAOYSA-N 0 0 194.238 0.482 10 0 ACAERN C/C=C\[C@@H](O)C(=O)N[C@H]1CC1(C)C 910417870 630802981 /nfs/dbraw/zinc/80/29/81/630802981.db2.gz CSDWDCRTJBYATP-YKCGFPGDSA-N 0 0 183.251 0.838 10 0 ACAERN CC1=NO[C@@H](Cn2nc(C)oc2=O)C1 918081943 630803162 /nfs/dbraw/zinc/80/31/62/630803162.db2.gz LRKYHPAVILBFBP-SSDOTTSWSA-N 0 0 197.194 0.310 10 0 ACAERN O=C(/C=C/c1cnccn1)NC1CC1 918141225 630803214 /nfs/dbraw/zinc/80/32/14/630803214.db2.gz JIQWAFRFYCFRCN-ONEGZZNKSA-N 0 0 189.218 0.768 10 0 ACAERN CCS(=O)(=O)CC(=O)C(F)F 917951596 630803257 /nfs/dbraw/zinc/80/32/57/630803257.db2.gz BCKAYCHRWZWBEV-UHFFFAOYSA-N 0 0 186.179 0.255 10 0 ACAERN Cc1cc(C(N)=O)n2nc(C)cc2n1 917913513 630803261 /nfs/dbraw/zinc/80/32/61/630803261.db2.gz HVGYKCZFBVAPKY-UHFFFAOYSA-N 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/nfs/dbraw/zinc/80/41/09/630804109.db2.gz GXMHLZHHVOXFDB-SNAWJCMRSA-N 0 0 191.234 0.968 10 0 ACAERN C[C@H]1CN=C(NC(=O)CCF)S1 911332169 630804129 /nfs/dbraw/zinc/80/41/29/630804129.db2.gz XDOJIZNSJHCZMC-YFKPBYRVSA-N 0 0 190.243 0.954 10 0 ACAERN C/C=C\[C@H](O)C(=O)N[C@@H]1CC12CC2 911289928 630804163 /nfs/dbraw/zinc/80/41/63/630804163.db2.gz GITARFKLEBDUFR-HZHJCBGQSA-N 0 0 181.235 0.592 10 0 ACAERN Cc1ccnc(CNC(=O)CCF)n1 910998262 630804169 /nfs/dbraw/zinc/80/41/69/630804169.db2.gz SCCQKHWMBYOGMK-UHFFFAOYSA-N 0 0 197.213 0.761 10 0 ACAERN O=C(Cc1c[nH]cn1)N[C@@H]1CC12CC2 911287614 630804185 /nfs/dbraw/zinc/80/41/85/630804185.db2.gz LCZWOUPOPCQDCL-MRVPVSSYSA-N 0 0 191.234 0.621 10 0 ACAERN O=C(CCF)Nc1cc(CO)ccn1 911240203 630804320 /nfs/dbraw/zinc/80/43/20/630804320.db2.gz UEGOBWWKMQJFEJ-UHFFFAOYSA-N 0 0 198.197 0.872 10 0 ACAERN CCOCCn1cncc(OC)c1=O 918475485 630804402 /nfs/dbraw/zinc/80/44/02/630804402.db2.gz XRESMGSHERHKCP-UHFFFAOYSA-N 0 0 198.222 0.288 10 0 ACAERN Cc1c[nH]nc1CSCCC(N)=O 918455693 630804409 /nfs/dbraw/zinc/80/44/09/630804409.db2.gz KLUKTOYZXGJSSX-UHFFFAOYSA-N 0 0 199.279 0.827 10 0 ACAERN CCC(=O)CCC[C@@H](N)C(=O)OC 232898030 630804505 /nfs/dbraw/zinc/80/45/05/630804505.db2.gz RUIUSFQYMZUYOD-MRVPVSSYSA-N 0 0 187.239 0.636 10 0 ACAERN CCN(C)C(=O)[C@@](C)(O)CC 930027529 630804553 /nfs/dbraw/zinc/80/45/53/630804553.db2.gz GZRZVHPMGNOYPV-QMMMGPOBSA-N 0 0 159.229 0.626 10 0 ACAERN CCN(C)C(=O)[C@](C)(O)CC 930027523 630804566 /nfs/dbraw/zinc/80/45/66/630804566.db2.gz GZRZVHPMGNOYPV-MRVPVSSYSA-N 0 0 159.229 0.626 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)CC2COC2)C1 910921834 630804625 /nfs/dbraw/zinc/80/46/25/630804625.db2.gz FFGDHHODFCNZEG-WAAGHKOSSA-N 0 0 199.250 0.053 10 0 ACAERN CCCn1cncc(OC)c1=O 918473795 630804635 /nfs/dbraw/zinc/80/46/35/630804635.db2.gz FGZYTFFLIKOQNR-UHFFFAOYSA-N 0 0 168.196 0.662 10 0 ACAERN FCCn1cnc2nccnc21 918402228 630804672 /nfs/dbraw/zinc/80/46/72/630804672.db2.gz DRAKFXVPIYIUNO-UHFFFAOYSA-N 0 0 166.159 0.796 10 0 ACAERN 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911326271 630805839 /nfs/dbraw/zinc/80/58/39/630805839.db2.gz AZZCBWXKLLQGCQ-RNLVFQAGSA-N 0 0 196.250 0.167 10 0 ACAERN C[C@@H]1CC[C@@H](O)CN1C(=O)CCF 911192731 630805859 /nfs/dbraw/zinc/80/58/59/630805859.db2.gz ZGXXNGGHKHIGCN-HTQZYQBOSA-N 0 0 189.230 0.718 10 0 ACAERN COc1cc(-c2nc(C)no2)ncn1 923759487 630805968 /nfs/dbraw/zinc/80/59/68/630805968.db2.gz BIYSBJLGUJMPFN-UHFFFAOYSA-N 0 0 192.178 0.844 10 0 ACAERN CONC(=O)NCc1cccc(C)n1 918777876 630806005 /nfs/dbraw/zinc/80/60/05/630806005.db2.gz STHZSKVFBJWVER-UHFFFAOYSA-N 0 0 195.222 0.751 10 0 ACAERN CC(C)c1n[nH]cc1C(=O)OCCO 919120797 630806096 /nfs/dbraw/zinc/80/60/96/630806096.db2.gz CWENCUQVKQBIDL-UHFFFAOYSA-N 0 0 198.222 0.682 10 0 ACAERN NC(=O)Nc1cccc2[nH]c(=O)oc12 33648880 630806202 /nfs/dbraw/zinc/80/62/02/630806202.db2.gz MLXMQTUYGFVIDH-UHFFFAOYSA-N 0 0 193.162 0.612 10 0 ACAERN C[C@H]1C[C@H](NC(=O)CCF)CO1 911600253 630806321 /nfs/dbraw/zinc/80/63/21/630806321.db2.gz VSBOWXADEKLVIS-BQBZGAKWSA-N 0 0 175.203 0.640 10 0 ACAERN CCCO[N-]C(=O)C12CC[NH+](CC1)C2 911552742 630806331 /nfs/dbraw/zinc/80/63/31/630806331.db2.gz LAYOPFOPJUJHCO-UHFFFAOYSA-N 0 0 198.266 0.540 10 0 ACAERN C/C=C\C(=O)N[C@@H](C)Cn1cncn1 918701881 630806587 /nfs/dbraw/zinc/80/65/87/630806587.db2.gz LOAVQDZECLUQFJ-VEMNSZJBSA-N 0 0 194.238 0.359 10 0 ACAERN C/C=C/[C@H](O)C(=O)Nc1conc1C 911680773 630806800 /nfs/dbraw/zinc/80/68/00/630806800.db2.gz RYRHHDJCZBAJNM-RTMURIBGSA-N 0 0 196.206 0.859 10 0 ACAERN C[C@H]1C[C@@H](NC(=O)CCF)CO1 911600254 630806815 /nfs/dbraw/zinc/80/68/15/630806815.db2.gz VSBOWXADEKLVIS-NKWVEPMBSA-N 0 0 175.203 0.640 10 0 ACAERN CS(=O)(=O)N1CC[C@@H]1C(F)F 918706988 630806838 /nfs/dbraw/zinc/80/68/38/630806838.db2.gz ZFXULVNEEGDGIT-SCSAIBSYSA-N 0 0 185.195 0.285 10 0 ACAERN C/C=C\[C@H](O)C(=O)N[C@@H]1CO[C@H](C)C1 911599599 630806862 /nfs/dbraw/zinc/80/68/62/630806862.db2.gz LGRSNYIOYNBFEX-INBJPNOCSA-N 0 0 199.250 0.217 10 0 ACAERN CCS(=O)(=O)N1CC[C@H]1C(F)F 918706184 630807152 /nfs/dbraw/zinc/80/71/52/630807152.db2.gz 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/nfs/dbraw/zinc/80/91/65/630809165.db2.gz PHESEAJVAUYTDL-UHFFFAOYSA-N 0 0 198.222 0.268 10 0 ACAERN Cc1ccc(C(=O)OCCO)c(C)n1 919541507 630809214 /nfs/dbraw/zinc/80/92/14/630809214.db2.gz YXLVCZZQEPVRAT-UHFFFAOYSA-N 0 0 195.218 0.848 10 0 ACAERN Cn1cnc2c(cnn2C2CC2)c1=O 919342061 630810126 /nfs/dbraw/zinc/81/01/26/630810126.db2.gz VHZIWVUKAYGRLB-UHFFFAOYSA-N 0 0 190.206 0.465 10 0 ACAERN COCCOC(=O)c1cc(C)n(C)n1 919589592 630810162 /nfs/dbraw/zinc/81/01/62/630810162.db2.gz JHDZJWLPQMGPJF-UHFFFAOYSA-N 0 0 198.222 0.532 10 0 ACAERN COC(=O)NCCCc1ncnn1C 919517137 630810348 /nfs/dbraw/zinc/81/03/48/630810348.db2.gz JCZRIWOVSUPOFR-UHFFFAOYSA-N 0 0 198.226 0.104 10 0 ACAERN CC(=O)NCc1cncc(O)c1 923847869 630811349 /nfs/dbraw/zinc/81/13/49/630811349.db2.gz UWGCRSCQUWYPEV-UHFFFAOYSA-N 0 0 166.180 0.423 10 0 ACAERN O=C(NC1CCC1)N[C@@H]1COC(=O)C1 919703724 630811391 /nfs/dbraw/zinc/81/13/91/630811391.db2.gz NMPCTEFHUGHXGX-ZETCQYMHSA-N 0 0 198.222 0.154 10 0 ACAERN C[C@@H](CF)NC(=O)O[C@@H]1CCOC1 919825601 630811496 /nfs/dbraw/zinc/81/14/96/630811496.db2.gz OSWRXUOLFKWGGS-NKWVEPMBSA-N 0 0 191.202 0.860 10 0 ACAERN C[C@H](CCO)N(C)C(=O)CCF 911918920 630812148 /nfs/dbraw/zinc/81/21/48/630812148.db2.gz QVODRKRSRUDCRG-SSDOTTSWSA-N 0 0 177.219 0.575 10 0 ACAERN CC1(C)C[C@H]1C(=O)NCCCCO 232921553 630812655 /nfs/dbraw/zinc/81/26/55/630812655.db2.gz IWFWTQRANINBER-QMMMGPOBSA-N 0 0 185.267 0.921 10 0 ACAERN C/C=C/C=C/C(=O)NC(C)(C)C(N)=O 919934031 630812734 /nfs/dbraw/zinc/81/27/34/630812734.db2.gz YHEKMZHYCNANLD-YTXTXJHMSA-N 0 0 196.250 0.499 10 0 ACAERN C[C@@H](CF)NC(=O)O[C@H]1CCOC1 919825600 630812845 /nfs/dbraw/zinc/81/28/45/630812845.db2.gz OSWRXUOLFKWGGS-BQBZGAKWSA-N 0 0 191.202 0.860 10 0 ACAERN O=C(CCF)N[C@H](CO)CCF 911912930 630813122 /nfs/dbraw/zinc/81/31/22/630813122.db2.gz PEFLZAWROCWLJR-LURJTMIESA-N 0 0 181.182 0.183 10 0 ACAERN COCCON=C(N)c1cccnc1 920400250 630816280 /nfs/dbraw/zinc/81/62/80/630816280.db2.gz AHPNLBZVHZBGLL-UHFFFAOYSA-N 0 0 195.222 0.575 10 0 ACAERN C[C@@H](CCO)N(C)C(=O)CCF 911918921 630813331 /nfs/dbraw/zinc/81/33/31/630813331.db2.gz QVODRKRSRUDCRG-ZETCQYMHSA-N 0 0 177.219 0.575 10 0 ACAERN O=C(CCF)N[C@@H](CO)CCF 911912940 630813447 /nfs/dbraw/zinc/81/34/47/630813447.db2.gz PEFLZAWROCWLJR-ZCFIWIBFSA-N 0 0 181.182 0.183 10 0 ACAERN C/C=C/C=C\C(=O)NC(C)(C)C(N)=O 919934029 630813684 /nfs/dbraw/zinc/81/36/84/630813684.db2.gz YHEKMZHYCNANLD-DEQVHDEQSA-N 0 0 196.250 0.499 10 0 ACAERN COC(=O)[C@@H]1CC[C@@H]1NC(=O)C(C)C 923848572 630813856 /nfs/dbraw/zinc/81/38/56/630813856.db2.gz WUFRKURQNFPKMH-SFYZADRCSA-N 0 0 199.250 0.710 10 0 ACAERN CCSc1nnc2[nH]cnn12 920103099 630814250 /nfs/dbraw/zinc/81/42/50/630814250.db2.gz OMMZKRVBUJSKHY-UHFFFAOYSA-N 0 0 169.213 0.564 10 0 ACAERN C/C=C/[C@@H](O)C(=O)N1CC(COC)C1 911966503 630814258 /nfs/dbraw/zinc/81/42/58/630814258.db2.gz YWFYIOKNVWTYLT-CDAZIORVSA-N 0 0 199.250 0.028 10 0 ACAERN C/C=C\[C@@H](O)C(=O)N1CC(COC)C1 911966509 630814265 /nfs/dbraw/zinc/81/42/65/630814265.db2.gz YWFYIOKNVWTYLT-ZBJFTSOASA-N 0 0 199.250 0.028 10 0 ACAERN CCn1nnc(-c2cscn2)n1 920370710 630814370 /nfs/dbraw/zinc/81/43/70/630814370.db2.gz VTLBGQOXMOXRFK-UHFFFAOYSA-N 0 0 181.224 0.817 10 0 ACAERN COC/C=C\C(=O)N1CC(COC)C1 911964584 630814376 /nfs/dbraw/zinc/81/43/76/630814376.db2.gz DIPOYOVTDQZZIV-ARJAWSKDSA-N 0 0 199.250 0.294 10 0 ACAERN CCOCSc1nnc2[nH]cnn12 920167437 630814429 /nfs/dbraw/zinc/81/44/29/630814429.db2.gz ZHCKVDPUMCAGMD-UHFFFAOYSA-N 0 0 199.239 0.539 10 0 ACAERN FCCn1nnc(-c2cscn2)n1 920357524 630814456 /nfs/dbraw/zinc/81/44/56/630814456.db2.gz VLUWSGZLJDRFCM-UHFFFAOYSA-N 0 0 199.214 0.766 10 0 ACAERN COCCSc1nnc2[nH]cnn12 920118291 630814466 /nfs/dbraw/zinc/81/44/66/630814466.db2.gz OOMCQUMLVGQUNK-UHFFFAOYSA-N 0 0 199.239 0.191 10 0 ACAERN C/C=C\C(=O)NCCN(C)OC 912161981 630814485 /nfs/dbraw/zinc/81/44/85/630814485.db2.gz GNBAGICULRVDIF-PLNGDYQASA-N 0 0 172.228 0.172 10 0 ACAERN CCCSc1nnc2[nH]cnn12 920103267 630814486 /nfs/dbraw/zinc/81/44/86/630814486.db2.gz PYOOVNZASVDGFQ-UHFFFAOYSA-N 0 0 183.240 0.955 10 0 ACAERN CON(C)CCNC(=O)/C=C\C1CC1 912161789 630814553 /nfs/dbraw/zinc/81/45/53/630814553.db2.gz NQHXJGYTXBXIQW-WAYWQWQTSA-N 0 0 198.266 0.562 10 0 ACAERN C[C@H](O)CN(C(=O)CCF)C1CC1 912072603 630814614 /nfs/dbraw/zinc/81/46/14/630814614.db2.gz PDAFIYMDZVDVIL-ZETCQYMHSA-N 0 0 189.230 0.718 10 0 ACAERN FCCSc1nnc2[nH]cnn12 920163505 630814999 /nfs/dbraw/zinc/81/49/99/630814999.db2.gz RSDWVPAKBYKKDC-UHFFFAOYSA-N 0 0 187.203 0.514 10 0 ACAERN COC/C=C/C(=O)N1CC(COC)C1 911964585 630815006 /nfs/dbraw/zinc/81/50/06/630815006.db2.gz DIPOYOVTDQZZIV-ONEGZZNKSA-N 0 0 199.250 0.294 10 0 ACAERN CN(C(=O)CC(N)=O)c1ccsc1 912009088 630815079 /nfs/dbraw/zinc/81/50/79/630815079.db2.gz FWGOBLIQCNIIAT-UHFFFAOYSA-N 0 0 198.247 0.586 10 0 ACAERN C/C=C/[C@H](O)C(=O)N1CC(COC)C1 911966505 630815465 /nfs/dbraw/zinc/81/54/65/630815465.db2.gz YWFYIOKNVWTYLT-NWALNABHSA-N 0 0 199.250 0.028 10 0 ACAERN COCn1nnc(-c2cscn2)n1 920371677 630815616 /nfs/dbraw/zinc/81/56/16/630815616.db2.gz ZIVTVMJZCXUFDS-UHFFFAOYSA-N 0 0 197.223 0.401 10 0 ACAERN C/C=C/C(=O)NCCN(C)OC 912161983 630815674 /nfs/dbraw/zinc/81/56/74/630815674.db2.gz GNBAGICULRVDIF-SNAWJCMRSA-N 0 0 172.228 0.172 10 0 ACAERN CCC/C(C)=C\C(=O)N[C@H](C)C(N)=O 920218134 630815806 /nfs/dbraw/zinc/81/58/06/630815806.db2.gz AWPZCQDRXNPMCF-NFXKFNAJSA-N 0 0 198.266 0.723 10 0 ACAERN Cc1[nH]nc(NC(=O)CO)c1Cl 912132912 630815816 /nfs/dbraw/zinc/81/58/16/630815816.db2.gz HPJDXEHIQLLLSI-UHFFFAOYSA-N 0 0 189.602 0.302 10 0 ACAERN C[C@@H](O)CN(C(=O)CCF)C1CC1 912072602 630815833 /nfs/dbraw/zinc/81/58/33/630815833.db2.gz PDAFIYMDZVDVIL-SSDOTTSWSA-N 0 0 189.230 0.718 10 0 ACAERN CON(C)CCNC(=O)/C=C/C1CC1 912161788 630815958 /nfs/dbraw/zinc/81/59/58/630815958.db2.gz NQHXJGYTXBXIQW-AATRIKPKSA-N 0 0 198.266 0.562 10 0 ACAERN COCC1(CNC(=O)CCF)CC1 912049280 630816001 /nfs/dbraw/zinc/81/60/01/630816001.db2.gz WSLVOXOBUNYLSI-UHFFFAOYSA-N 0 0 189.230 0.889 10 0 ACAERN CC(C)Sc1nnc2[nH]cnn12 920101978 630816019 /nfs/dbraw/zinc/81/60/19/630816019.db2.gz BQRVCSLXOWQRLV-UHFFFAOYSA-N 0 0 183.240 0.953 10 0 ACAERN C/C=C\[C@H](O)C(=O)N1CC(COC)C1 911966506 630816065 /nfs/dbraw/zinc/81/60/65/630816065.db2.gz YWFYIOKNVWTYLT-TYRPZCRBSA-N 0 0 199.250 0.028 10 0 ACAERN CC(=O)Cn1cc(C)sc1=O 920288844 630816705 /nfs/dbraw/zinc/81/67/05/630816705.db2.gz DDPWYIBFUZSQHH-UHFFFAOYSA-N 0 0 171.221 0.807 10 0 ACAERN C/C=C\[C@H](O)C(=O)N[C@H]1C=CCC1 912386595 630816711 /nfs/dbraw/zinc/81/67/11/630816711.db2.gz FLMFOGMAYBLMEO-MGQLQWOVSA-N 0 0 181.235 0.758 10 0 ACAERN c1nn2c(SCC3CC3)nnc2[nH]1 920163525 630816827 /nfs/dbraw/zinc/81/68/27/630816827.db2.gz SHNKJTGDKVNBAR-UHFFFAOYSA-N 0 0 195.251 0.955 10 0 ACAERN CCC/C(C)=C/C(=O)N[C@H](C)C(N)=O 920218130 630816777 /nfs/dbraw/zinc/81/67/77/630816777.db2.gz AWPZCQDRXNPMCF-HYDMIIDASA-N 0 0 198.266 0.723 10 0 ACAERN C/C=C/[C@@H](O)C(=O)NC[C@@H]1CCCO1 912298849 630817098 /nfs/dbraw/zinc/81/70/98/630817098.db2.gz KBFPXIOHUAABAN-NGWLPCGSSA-N 0 0 199.250 0.219 10 0 ACAERN COCCN(CCF)C(=O)CCF 912410271 630817180 /nfs/dbraw/zinc/81/71/80/630817180.db2.gz AOVRLIUFLQXETG-UHFFFAOYSA-N 0 0 195.209 0.791 10 0 ACAERN CC/C(C)=C/C(=O)NCCNC(N)=O 912246717 630817185 /nfs/dbraw/zinc/81/71/85/630817185.db2.gz IUNYLBKCTNRNIA-VOTSOKGWSA-N 0 0 199.254 0.127 10 0 ACAERN CN(Cc1c[nH]cn1)C(=O)CCF 912278378 630817258 /nfs/dbraw/zinc/81/72/58/630817258.db2.gz LNACCONQUFMHSU-UHFFFAOYSA-N 0 0 185.202 0.728 10 0 ACAERN C/C=C/[C@H](O)C(=O)N[C@@H]1C=CCC1 912386482 630817279 /nfs/dbraw/zinc/81/72/79/630817279.db2.gz FLMFOGMAYBLMEO-COKDONQUSA-N 0 0 181.235 0.758 10 0 ACAERN CO[C@@H]1COC[C@@H]1Nc1nnc(C)o1 912201737 630817288 /nfs/dbraw/zinc/81/72/88/630817288.db2.gz XAMXKTHYTAVKFY-NKWVEPMBSA-N 0 0 199.210 0.204 10 0 ACAERN COCC1(N(C)C(=O)CCF)CC1 912304263 630817504 /nfs/dbraw/zinc/81/75/04/630817504.db2.gz NIYJNOMMNMSNJE-UHFFFAOYSA-N 0 0 189.230 0.983 10 0 ACAERN C[C@@H](O)C(=O)Nc1ccc(CO)cc1 912307200 630817569 /nfs/dbraw/zinc/81/75/69/630817569.db2.gz IABOEXWAERUGRO-SSDOTTSWSA-N 0 0 195.218 0.498 10 0 ACAERN C/C=C/[C@H](O)C(=O)N[C@H]1C=CCC1 912386591 630817576 /nfs/dbraw/zinc/81/75/76/630817576.db2.gz FLMFOGMAYBLMEO-GBJHPGTDSA-N 0 0 181.235 0.758 10 0 ACAERN CC[C@@H](O)CNC(=O)CCF 912461566 630817628 /nfs/dbraw/zinc/81/76/28/630817628.db2.gz MCICEPPVCXETGV-ZCFIWIBFSA-N 0 0 163.192 0.233 10 0 ACAERN C/C=C\[C@H](O)C(=O)N[C@@H]1C=CCC1 912386593 630817646 /nfs/dbraw/zinc/81/76/46/630817646.db2.gz FLMFOGMAYBLMEO-LCEQUYJCSA-N 0 0 181.235 0.758 10 0 ACAERN C/C=C\[C@@H](O)C(=O)NC[C@@H]1CCCO1 912298848 630817671 /nfs/dbraw/zinc/81/76/71/630817671.db2.gz KBFPXIOHUAABAN-IVSKAITFSA-N 0 0 199.250 0.219 10 0 ACAERN CCC/C=C/C(=O)NC(C)(C)C(N)=O 920743197 630818284 /nfs/dbraw/zinc/81/82/84/630818284.db2.gz VIWJXYHWNCVMBN-VOTSOKGWSA-N 0 0 198.266 0.723 10 0 ACAERN CC/C=C(\C)C(=O)OCC(=O)N(C)C 920506712 630818412 /nfs/dbraw/zinc/81/84/12/630818412.db2.gz AGJNUKLMGWIEEO-SOFGYWHQSA-N 0 0 199.250 0.974 10 0 ACAERN O=C(CCF)N[C@@H](CO)C1CCC1 912294579 630818595 /nfs/dbraw/zinc/81/85/95/630818595.db2.gz BJAHGLPSTBFAPD-QMMMGPOBSA-N 0 0 189.230 0.623 10 0 ACAERN C[C@H](O)C(=O)Nc1ccc(CO)cc1 912307206 630818591 /nfs/dbraw/zinc/81/85/91/630818591.db2.gz IABOEXWAERUGRO-ZETCQYMHSA-N 0 0 195.218 0.498 10 0 ACAERN O=C(CCF)N[C@H](CO)C1CCC1 912294573 630818627 /nfs/dbraw/zinc/81/86/27/630818627.db2.gz BJAHGLPSTBFAPD-MRVPVSSYSA-N 0 0 189.230 0.623 10 0 ACAERN CC/C(C)=C\C(=O)NCCNC(N)=O 912246716 630818643 /nfs/dbraw/zinc/81/86/43/630818643.db2.gz IUNYLBKCTNRNIA-SREVYHEPSA-N 0 0 199.254 0.127 10 0 ACAERN CCC/C=C\C(=O)N(C)CC(=O)OC 920444497 630818679 /nfs/dbraw/zinc/81/86/79/630818679.db2.gz CQNZJUULXBHFTQ-SREVYHEPSA-N 0 0 199.250 0.974 10 0 ACAERN O=C(/C=C/c1cnccn1)N1CCC1 920432736 630818684 /nfs/dbraw/zinc/81/86/84/630818684.db2.gz BQMDLZRADIQQQJ-NSCUHMNNSA-N 0 0 189.218 0.722 10 0 ACAERN CCC/C=C/C(=O)N(C)CC(=O)OC 920444498 630819035 /nfs/dbraw/zinc/81/90/35/630819035.db2.gz CQNZJUULXBHFTQ-VOTSOKGWSA-N 0 0 199.250 0.974 10 0 ACAERN C/C=C/[C@@H](O)C(=O)NC[C@H](C)OC 912452323 630819349 /nfs/dbraw/zinc/81/93/49/630819349.db2.gz XKZQRDVIPVQBAP-ODAVYXMRSA-N 0 0 187.239 0.075 10 0 ACAERN CCONC(=O)/C=C/c1cnccn1 920442993 630819699 /nfs/dbraw/zinc/81/96/99/630819699.db2.gz XOTGZLCGHNJGBI-ONEGZZNKSA-N 0 0 193.206 0.558 10 0 ACAERN CC/C=C(/C)C(=O)OCC(=O)N(C)C 920506713 630819770 /nfs/dbraw/zinc/81/97/70/630819770.db2.gz AGJNUKLMGWIEEO-VURMDHGXSA-N 0 0 199.250 0.974 10 0 ACAERN C/C=C/[C@@H](O)C(=O)NC[C@@H](C)OC 912454866 630819841 /nfs/dbraw/zinc/81/98/41/630819841.db2.gz XKZQRDVIPVQBAP-IVZJMYDKSA-N 0 0 187.239 0.075 10 0 ACAERN CCC/C=C\C(=O)NC(C)(C)C(N)=O 920743196 630819846 /nfs/dbraw/zinc/81/98/46/630819846.db2.gz VIWJXYHWNCVMBN-SREVYHEPSA-N 0 0 198.266 0.723 10 0 ACAERN Cc1n[nH]nc1NC(=O)CCF 912468906 630819930 /nfs/dbraw/zinc/81/99/30/630819930.db2.gz HCNCIZJFYADCQI-UHFFFAOYSA-N 0 0 172.163 0.411 10 0 ACAERN C/C=C\[C@@H](O)C(=O)NC[C@H](C)OC 912452322 630820144 /nfs/dbraw/zinc/82/01/44/630820144.db2.gz 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/nfs/dbraw/zinc/83/66/22/630836622.db2.gz UXXKTZFKOPBMKD-UHFFFAOYSA-N 0 0 194.238 0.142 10 0 ACAERN COC[C@H](C)CC(=O)N1CCCO1 164358826 630836675 /nfs/dbraw/zinc/83/66/75/630836675.db2.gz CLAXUPJHRLQFGH-MRVPVSSYSA-N 0 0 187.239 0.823 10 0 ACAERN O[C@@H]1C=C[C@@H]2C[C@@H]2C1 222341767 630836981 /nfs/dbraw/zinc/83/69/81/630836981.db2.gz MUCSHVRSJRTXBL-FSDSQADBSA-N 0 0 110.156 0.943 10 0 ACAERN COC(=O)NCCn1cc(C)cn1 227525873 630837743 /nfs/dbraw/zinc/83/77/43/630837743.db2.gz FRGSPSLAQBCKCV-UHFFFAOYSA-N 0 0 183.211 0.548 10 0 ACAERN CCCOC(=O)[C@H](C)S(C)(=O)=O 156960447 630837796 /nfs/dbraw/zinc/83/77/96/630837796.db2.gz APLNUOZAPUNKKK-LURJTMIESA-N 0 0 194.252 0.373 10 0 ACAERN O=C1CCCN1CN1CCCOCC1 733294901 630838235 /nfs/dbraw/zinc/83/82/35/630838235.db2.gz DFVWFEQKDLWXQM-UHFFFAOYSA-N 0 0 198.266 0.289 10 0 ACAERN C/C=C/C=C/C(=O)NCCOC 82251037 630838426 /nfs/dbraw/zinc/83/84/26/630838426.db2.gz DYGQFUKTZIMZRO-VNKDHWASSA-N 0 0 169.224 0.881 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCCCO1 164374019 524537764 /nfs/dbraw/zinc/53/77/64/524537764.db2.gz JUAQULQAMOAMEP-BDAKNGLRSA-N 0 0 199.250 0.965 10 0 ACAERN CCC(C)(C)C(=O)C(=O)NC 164970861 630838438 /nfs/dbraw/zinc/83/84/38/630838438.db2.gz OHUKGPQFFTWWTB-UHFFFAOYSA-N 0 0 157.213 0.738 10 0 ACAERN CCCNC(=O)NOCC 156877309 630839050 /nfs/dbraw/zinc/83/90/50/630839050.db2.gz HSOQERTYVFABOA-UHFFFAOYSA-N 0 0 146.190 0.647 10 0 ACAERN CC(C)[C@@H](O)Cc1nc(N(C)C)no1 165053342 630839062 /nfs/dbraw/zinc/83/90/62/630839062.db2.gz NLBUGULBFRHOEG-ZETCQYMHSA-N 0 0 199.254 0.695 10 0 ACAERN CC(C)Nc1nc(N)nc2nc[nH]c12 82212418 630839171 /nfs/dbraw/zinc/83/91/71/630839171.db2.gz CFQRVFGPDGCZIV-UHFFFAOYSA-N 0 0 192.226 0.755 10 0 ACAERN CON(C)C(=O)CCCC(C)=O 223068181 630839304 /nfs/dbraw/zinc/83/93/04/630839304.db2.gz CHGJNAJDYHYNEM-UHFFFAOYSA-N 0 0 173.212 0.766 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCOCC1 160257746 524538578 /nfs/dbraw/zinc/53/85/78/524538578.db2.gz CYUUCJCAVQWWJY-BDAKNGLRSA-N 0 0 199.250 0.270 10 0 ACAERN CC(C)C(=O)OCCc1nncn1C 788054753 630839694 /nfs/dbraw/zinc/83/96/94/630839694.db2.gz KENCRBHBHYXUSM-UHFFFAOYSA-N 0 0 197.238 0.557 10 0 ACAERN CCCOC(=O)[C@@H](C)S(C)(=O)=O 156960302 630839800 /nfs/dbraw/zinc/83/98/00/630839800.db2.gz APLNUOZAPUNKKK-ZCFIWIBFSA-N 0 0 194.252 0.373 10 0 ACAERN COCCOC(=O)CCSC 223181846 630839898 /nfs/dbraw/zinc/83/98/98/630839898.db2.gz YMKDRLGILUFZFK-UHFFFAOYSA-N 0 0 178.253 0.929 10 0 ACAERN C/C=C/C(=O)Nc1nccn1C 82275330 630840082 /nfs/dbraw/zinc/84/00/82/630840082.db2.gz MGXFOQKOMVVPJY-ONEGZZNKSA-N 0 0 165.196 0.935 10 0 ACAERN CC(C)[C@H](O)Cc1nc(N(C)C)no1 165053212 630840178 /nfs/dbraw/zinc/84/01/78/630840178.db2.gz NLBUGULBFRHOEG-SSDOTTSWSA-N 0 0 199.254 0.695 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)NC1CC1 160258840 524539631 /nfs/dbraw/zinc/53/96/31/524539631.db2.gz AMOHULOARZWNSZ-SVRRBLITSA-N 0 0 169.224 0.690 10 0 ACAERN Cc1nc(NCC[C@@H](C)O)cc(=O)[nH]1 165282304 630841253 /nfs/dbraw/zinc/84/12/53/630841253.db2.gz HTMDQIGAKSCSJA-ZCFIWIBFSA-N 0 0 197.238 0.673 10 0 ACAERN C[C@H]1OCC[C@@H]1Nc1cc(=O)[nH]cn1 165321168 630841455 /nfs/dbraw/zinc/84/14/55/630841455.db2.gz WLQSXMORZKDWBA-RQJHMYQMSA-N 0 0 195.222 0.359 10 0 ACAERN C[C@@H]1OCC[C@H]1Nc1cc(=O)[nH]cn1 165321039 630841702 /nfs/dbraw/zinc/84/17/02/630841702.db2.gz WLQSXMORZKDWBA-NKWVEPMBSA-N 0 0 195.222 0.359 10 0 ACAERN O=c1cc(N[C@@H]2CCCOC2)nc[nH]1 165263279 630841771 /nfs/dbraw/zinc/84/17/71/630841771.db2.gz JNNOXMNCAXJKTP-SSDOTTSWSA-N 0 0 195.222 0.361 10 0 ACAERN C[C@@H]1OCC[C@@H]1Nc1cc(=O)[nH]cn1 165321281 630841992 /nfs/dbraw/zinc/84/19/92/630841992.db2.gz WLQSXMORZKDWBA-BQBZGAKWSA-N 0 0 195.222 0.359 10 0 ACAERN [NH3+][C@@H](CCCCCCO)C(=O)[O-] 165260376 630843013 /nfs/dbraw/zinc/84/30/13/630843013.db2.gz BXWIRZWJUWLKSW-ZETCQYMHSA-N 0 0 175.228 0.341 10 0 ACAERN CCOC[C@H](C)Nc1cc(=O)[nH]cn1 165224293 630843071 /nfs/dbraw/zinc/84/30/71/630843071.db2.gz MWPYYVNECOSZJX-ZETCQYMHSA-N 0 0 197.238 0.607 10 0 ACAERN C[C@@H]1CCO[C@@H]1C(=O)Nc1cc[nH]n1 163876569 524542260 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IXPIPFDKHCUUIL-UHFFFAOYSA-N 0 0 199.231 0.667 10 0 ACAERN CCOC[C@](C)([NH3+])CC(=O)[O-] 230079920 630875253 /nfs/dbraw/zinc/87/52/53/630875253.db2.gz SJEPHQDAODYYAL-SSDOTTSWSA-N 0 0 161.201 0.215 10 0 ACAERN C/C=C/[C@@H](O)C(=O)N[C@@H](C)COC 922352194 630875409 /nfs/dbraw/zinc/87/54/09/630875409.db2.gz HHQATJXTBZTSMW-ODAVYXMRSA-N 0 0 187.239 0.075 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)N[C@H]1C[C@H](CO)C1 922398155 630875424 /nfs/dbraw/zinc/87/54/24/630875424.db2.gz WNVFIQUZNGUQDJ-FNCVBFRFSA-N 0 0 198.266 0.465 10 0 ACAERN C[C@H]1CN(CCF)C[C@@H](CO)O1 230010003 630875458 /nfs/dbraw/zinc/87/54/58/630875458.db2.gz DNTSJHDYVCFLIG-YUMQZZPRSA-N 0 0 177.219 0.038 10 0 ACAERN C[C@@H]1COC[C@H]1NC(=O)N[C@@H]1C[C@H]1C 922398232 630875536 /nfs/dbraw/zinc/87/55/36/630875536.db2.gz YFAGETFZIMATBU-FNCVBFRFSA-N 0 0 198.266 0.729 10 0 ACAERN O=C(CO)N[C@@H]1CCC[C@]12CCCO2 922308926 630875592 /nfs/dbraw/zinc/87/55/92/630875592.db2.gz ORXWVBNTHPLDKJ-SCZZXKLOSA-N 0 0 199.250 0.197 10 0 ACAERN O=C(CCF)N1CC=C[C@@H]1CO 922290500 630875773 /nfs/dbraw/zinc/87/57/73/630875773.db2.gz UXDZAOMNOXUTAA-SSDOTTSWSA-N 0 0 173.187 0.105 10 0 ACAERN CC[C@@H]1C[C@H]1COC(=O)CC(=O)NC 922620097 630875982 /nfs/dbraw/zinc/87/59/82/630875982.db2.gz LMNXWUZTGIVBJS-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN C/C=C\[C@@H](O)C(=O)N[C@@H](C)COC 922352193 630876054 /nfs/dbraw/zinc/87/60/54/630876054.db2.gz HHQATJXTBZTSMW-GBSWACPJSA-N 0 0 187.239 0.075 10 0 ACAERN COC(=O)NCC[C@H]1CCOC1 230182652 630876489 /nfs/dbraw/zinc/87/64/89/630876489.db2.gz PAJZXJVOVSAMMR-ZETCQYMHSA-N 0 0 173.212 0.769 10 0 ACAERN CCCOC(=O)[C@]1(O)CCOC1 922801036 630876577 /nfs/dbraw/zinc/87/65/77/630876577.db2.gz BRNOOTIEAYTVFN-QMMMGPOBSA-N 0 0 174.196 0.091 10 0 ACAERN COCCCCNC(=O)OC 62184464 630877428 /nfs/dbraw/zinc/87/74/28/630877428.db2.gz FTHOJABTAFDXSQ-UHFFFAOYSA-N 0 0 161.201 0.769 10 0 ACAERN CN(CCO)C(=O)[C@@H]1CC1(C)C 230149343 630877459 /nfs/dbraw/zinc/87/74/59/630877459.db2.gz CDISXCFWCJPTBA-ZETCQYMHSA-N 0 0 171.240 0.483 10 0 ACAERN CCCn1nnc(CO)c1CC 62289463 630877596 /nfs/dbraw/zinc/87/75/96/630877596.db2.gz VAJIIVAHHHQRBW-UHFFFAOYSA-N 0 0 169.228 0.743 10 0 ACAERN CO[N-]C(=O)C[NH2+]Cc1cc(C)co1 922827219 630878073 /nfs/dbraw/zinc/87/80/73/630878073.db2.gz BGDVHSWWJHUTRS-UHFFFAOYSA-N 0 0 198.222 0.355 10 0 ACAERN CCCOC(=O)[C@@]1(O)CCOC1 922801027 630878119 /nfs/dbraw/zinc/87/81/19/630878119.db2.gz BRNOOTIEAYTVFN-MRVPVSSYSA-N 0 0 174.196 0.091 10 0 ACAERN O=C(NCCCC1CC1)c1nnc[nH]1 158885150 630879237 /nfs/dbraw/zinc/87/92/37/630879237.db2.gz QPQYEABOTKQQAZ-UHFFFAOYSA-N 0 0 194.238 0.725 10 0 ACAERN COC(=O)NCC[C@@H]1CCOC1 230182647 630878367 /nfs/dbraw/zinc/87/83/67/630878367.db2.gz PAJZXJVOVSAMMR-SSDOTTSWSA-N 0 0 173.212 0.769 10 0 ACAERN C[C@H](CCO)NC(=O)[C@@H]1CC1(C)C 228720828 630878444 /nfs/dbraw/zinc/87/84/44/630878444.db2.gz PEVMASKXHOMOHO-SFYZADRCSA-N 0 0 185.267 0.920 10 0 ACAERN C[C@@H](O)CN(C)C(=O)[C@@H]1CC1(C)C 228675480 630878985 /nfs/dbraw/zinc/87/89/85/630878985.db2.gz IMUOZAVDAQADPR-SFYZADRCSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@H](O)CN(C)C(=O)[C@@H]1CC1(C)C 228675491 630879115 /nfs/dbraw/zinc/87/91/15/630879115.db2.gz IMUOZAVDAQADPR-YUMQZZPRSA-N 0 0 185.267 0.872 10 0 ACAERN COC(=O)CCNC(=O)[C@@H]1CC1(C)C 228653604 630879140 /nfs/dbraw/zinc/87/91/40/630879140.db2.gz OQEBPVYOODPGBC-ZETCQYMHSA-N 0 0 199.250 0.712 10 0 ACAERN O=C(c1cc[nH]c(=O)c1)N1CCCO1 230395262 630879122 /nfs/dbraw/zinc/87/91/22/630879122.db2.gz WRFVLVFLSFZDGB-UHFFFAOYSA-N 0 0 194.190 0.152 10 0 ACAERN CC[C@H](C)NC(=O)[C@H]1COC(=O)N1 62618265 630879413 /nfs/dbraw/zinc/87/94/13/630879413.db2.gz YHMCGJULQKFJIQ-NTSWFWBYSA-N 0 0 186.211 0.010 10 0 ACAERN CCn1ccnc1CN(C)[C@@H](C)CO 158899358 630879457 /nfs/dbraw/zinc/87/94/57/630879457.db2.gz GXHJZJBDWFIWJL-VIFPVBQESA-N 0 0 197.282 0.716 10 0 ACAERN CC[C@@H](C)NC(=O)[C@@H]1COC(=O)N1 62618257 630879528 /nfs/dbraw/zinc/87/95/28/630879528.db2.gz YHMCGJULQKFJIQ-RITPCOANSA-N 0 0 186.211 0.010 10 0 ACAERN CCCOCC[C@@H](N)C(=O)OC 62594853 630879546 /nfs/dbraw/zinc/87/95/46/630879546.db2.gz VVHANRJVJRSXOI-SSDOTTSWSA-N 0 0 175.228 0.303 10 0 ACAERN Cc1ncn(CC[C@@H]([NH3+])C(=O)[O-])c1C 62538532 630879602 /nfs/dbraw/zinc/87/96/02/630879602.db2.gz YPYNIFFKEGPJFQ-MRVPVSSYSA-N 0 0 197.238 0.302 10 0 ACAERN COC1CC(NC(=O)NC(C)C)C1 230615226 630879753 /nfs/dbraw/zinc/87/97/53/630879753.db2.gz YOIDGJSNRPPPSC-UHFFFAOYSA-N 0 0 186.255 0.871 10 0 ACAERN C[NH2+][C@H](CCn1cc(C)cn1)C(=O)[O-] 62536003 630879821 /nfs/dbraw/zinc/87/98/21/630879821.db2.gz XQNXSYYLQRXUJQ-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN COC1CC(NC(=O)C(C)C)C1 230629686 630879879 /nfs/dbraw/zinc/87/98/79/630879879.db2.gz ZAZMAGFCXWNZSI-UHFFFAOYSA-N 0 0 171.240 0.936 10 0 ACAERN O=C1N[C@H](C(=O)N2CCCCC2)CO1 62618604 630879958 /nfs/dbraw/zinc/87/99/58/630879958.db2.gz YALDRIMOTQGTSF-ZETCQYMHSA-N 0 0 198.222 0.107 10 0 ACAERN C/C=C/C(=O)NC1CC(OC)C1 230629897 630880085 /nfs/dbraw/zinc/88/00/85/630880085.db2.gz QWRPJFKDZUGACJ-ONEGZZNKSA-N 0 0 169.224 0.856 10 0 ACAERN [NH3+][C@H](CCOC1CCC1)C(=O)[O-] 62595699 630880099 /nfs/dbraw/zinc/88/00/99/630880099.db2.gz JFMPVGRZFRBCDI-SSDOTTSWSA-N 0 0 173.212 0.358 10 0 ACAERN CCc1nccn1CC[C@H]([NH3+])C(=O)[O-] 62537242 630880148 /nfs/dbraw/zinc/88/01/48/630880148.db2.gz WYRXYTJQWTVXAT-ZETCQYMHSA-N 0 0 197.238 0.248 10 0 ACAERN COC(=O)[C@H](N)CCOCC1CC1 62545501 630880226 /nfs/dbraw/zinc/88/02/26/630880226.db2.gz ZDVGXLIQXGVRAM-MRVPVSSYSA-N 0 0 187.239 0.303 10 0 ACAERN [NH3+][C@H](CCOCC1CC1)C(=O)[O-] 62545394 630880253 /nfs/dbraw/zinc/88/02/53/630880253.db2.gz KJSOOAAFTWXFLV-SSDOTTSWSA-N 0 0 173.212 0.215 10 0 ACAERN Cc1ncn(CC[C@H]([NH3+])C(=O)[O-])c1C 62538531 630880355 /nfs/dbraw/zinc/88/03/55/630880355.db2.gz YPYNIFFKEGPJFQ-QMMMGPOBSA-N 0 0 197.238 0.302 10 0 ACAERN CC(C)COCC[C@@H]([NH3+])C(=O)[O-] 62544236 630880415 /nfs/dbraw/zinc/88/04/15/630880415.db2.gz LQIPOXRSJVFNSK-SSDOTTSWSA-N 0 0 175.228 0.461 10 0 ACAERN Cc1cc(C(=O)N[C@@H](C)[C@H](C)O)[nH]n1 700576089 630880462 /nfs/dbraw/zinc/88/04/62/630880462.db2.gz AEBLBPYKMUKYJE-BQBZGAKWSA-N 0 0 197.238 0.217 10 0 ACAERN O=C1N[C@@H](C(=O)NC2CCCC2)CO1 62618497 630880466 /nfs/dbraw/zinc/88/04/66/630880466.db2.gz TUVWAKXPOFGVGA-SSDOTTSWSA-N 0 0 198.222 0.154 10 0 ACAERN COC(=O)N1CCO[C@@H](CCF)C1 700573889 630880468 /nfs/dbraw/zinc/88/04/68/630880468.db2.gz ZWSBHWXZUJJMRE-ZETCQYMHSA-N 0 0 191.202 0.813 10 0 ACAERN CN1C(=O)OC[C@@H]1C(=O)N1CCCC1 62618409 630880573 /nfs/dbraw/zinc/88/05/73/630880573.db2.gz HJFJBYHIGIMYFP-SSDOTTSWSA-N 0 0 198.222 0.059 10 0 ACAERN C[NH2+][C@@H](CCn1cc(C)cn1)C(=O)[O-] 62536000 630880586 /nfs/dbraw/zinc/88/05/86/630880586.db2.gz XQNXSYYLQRXUJQ-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN COC(=O)[C@@H](N)CCOC1CCC1 62595779 630880642 /nfs/dbraw/zinc/88/06/42/630880642.db2.gz MHJPZTBCPJSMRY-QMMMGPOBSA-N 0 0 187.239 0.446 10 0 ACAERN CC[C@H](C)NC(=O)[C@@H]1COC(=O)N1 62618259 630880742 /nfs/dbraw/zinc/88/07/42/630880742.db2.gz YHMCGJULQKFJIQ-WDSKDSINSA-N 0 0 186.211 0.010 10 0 ACAERN CC[NH2+][C@H](CCn1ccnc1)C(=O)[O-] 62534890 630880748 /nfs/dbraw/zinc/88/07/48/630880748.db2.gz NZFQNHIXHQEBOI-MRVPVSSYSA-N 0 0 197.238 0.336 10 0 ACAERN COCCONC(=O)C1CC1 62577843 630880771 /nfs/dbraw/zinc/88/07/71/630880771.db2.gz CBLDYXSHQOFFEE-UHFFFAOYSA-N 0 0 159.185 0.091 10 0 ACAERN COCCONC(=O)C(C)(C)C 62577849 630880820 /nfs/dbraw/zinc/88/08/20/630880820.db2.gz CWFAAEAREMGYNH-UHFFFAOYSA-N 0 0 175.228 0.727 10 0 ACAERN CCCCNC(=O)[C@H]1COC(=O)N1 62618028 630880876 /nfs/dbraw/zinc/88/08/76/630880876.db2.gz MKTOHNGGWWDKLQ-ZCFIWIBFSA-N 0 0 186.211 0.011 10 0 ACAERN COC(=O)[C@H](N)CCOC(C)(C)C 62542978 630880965 /nfs/dbraw/zinc/88/09/65/630880965.db2.gz LQXKONMXBJFVEC-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN CCNC(=O)NC1CC(OC)C1 230615968 630880980 /nfs/dbraw/zinc/88/09/80/630880980.db2.gz CCQSKDVPSNAJDN-UHFFFAOYSA-N 0 0 172.228 0.483 10 0 ACAERN CC[C@@H](C)NC(=O)[C@H]1COC(=O)N1 62618263 630881074 /nfs/dbraw/zinc/88/10/74/630881074.db2.gz YHMCGJULQKFJIQ-PHDIDXHHSA-N 0 0 186.211 0.010 10 0 ACAERN CCSCC[C@@H](N)C(=O)OC 62597390 630881099 /nfs/dbraw/zinc/88/10/99/630881099.db2.gz BUOIIQFTBLIAGY-ZCFIWIBFSA-N 0 0 177.269 0.630 10 0 ACAERN CC[NH2+][C@@H](CCn1cccn1)C(=O)[O-] 62535564 630881119 /nfs/dbraw/zinc/88/11/19/630881119.db2.gz UZZJPGJVTODZQG-QMMMGPOBSA-N 0 0 197.238 0.336 10 0 ACAERN [NH3+][C@@H](CCOC1CCC1)C(=O)[O-] 62595698 630881281 /nfs/dbraw/zinc/88/12/81/630881281.db2.gz JFMPVGRZFRBCDI-ZETCQYMHSA-N 0 0 173.212 0.358 10 0 ACAERN Cc1cc(C(=O)N[C@H](C)[C@@H](C)O)[nH]n1 700576094 630881303 /nfs/dbraw/zinc/88/13/03/630881303.db2.gz AEBLBPYKMUKYJE-RNFRBKRXSA-N 0 0 197.238 0.217 10 0 ACAERN [NH3+][C@@H](CCOC1CCCC1)C(=O)[O-] 62545998 630881307 /nfs/dbraw/zinc/88/13/07/630881307.db2.gz PKHJTCLAONCSIG-QMMMGPOBSA-N 0 0 187.239 0.748 10 0 ACAERN CN[C@H](CCn1cccn1)C(=O)OC 62535617 630881432 /nfs/dbraw/zinc/88/14/32/630881432.db2.gz MYOCOHUGFTYNDA-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN O=C1N[C@@H](C(=O)N2CCCCC2)CO1 62618608 630881454 /nfs/dbraw/zinc/88/14/54/630881454.db2.gz YALDRIMOTQGTSF-SSDOTTSWSA-N 0 0 198.222 0.107 10 0 ACAERN C[NH2+][C@H](CCn1ccnc1C)C(=O)[O-] 62535124 630881461 /nfs/dbraw/zinc/88/14/61/630881461.db2.gz MCWVUQXHYUGSOH-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN CN1C(=O)OC[C@H]1C(=O)N1CCCC1 62618406 630881476 /nfs/dbraw/zinc/88/14/76/630881476.db2.gz HJFJBYHIGIMYFP-ZETCQYMHSA-N 0 0 198.222 0.059 10 0 ACAERN O=C1N[C@H](C(=O)NC2CCCC2)CO1 62618495 630881488 /nfs/dbraw/zinc/88/14/88/630881488.db2.gz TUVWAKXPOFGVGA-ZETCQYMHSA-N 0 0 198.222 0.154 10 0 ACAERN CC[NH2+][C@H](CCn1cccn1)C(=O)[O-] 62535569 630881494 /nfs/dbraw/zinc/88/14/94/630881494.db2.gz UZZJPGJVTODZQG-MRVPVSSYSA-N 0 0 197.238 0.336 10 0 ACAERN CN[C@H](CCn1ccnc1)C(=O)OC 62534933 630881525 /nfs/dbraw/zinc/88/15/25/630881525.db2.gz MHMLYBUYDSOQQR-MRVPVSSYSA-N 0 0 197.238 0.034 10 0 ACAERN CCCOCC[C@H](N)C(=O)OC 62594852 630881595 /nfs/dbraw/zinc/88/15/95/630881595.db2.gz VVHANRJVJRSXOI-ZETCQYMHSA-N 0 0 175.228 0.303 10 0 ACAERN CCCCNC(=O)[C@@H]1COC(=O)N1 62618025 630881662 /nfs/dbraw/zinc/88/16/62/630881662.db2.gz MKTOHNGGWWDKLQ-LURJTMIESA-N 0 0 186.211 0.011 10 0 ACAERN COC(=O)[C@@H](N)CCOCC1CC1 62545503 630881665 /nfs/dbraw/zinc/88/16/65/630881665.db2.gz ZDVGXLIQXGVRAM-QMMMGPOBSA-N 0 0 187.239 0.303 10 0 ACAERN CCCCOCC[C@H](N)C(=O)OC 62594935 630881825 /nfs/dbraw/zinc/88/18/25/630881825.db2.gz GXTVPFUJEXDXEM-QMMMGPOBSA-N 0 0 189.255 0.694 10 0 ACAERN [NH3+][C@H](CCOC1CCCC1)C(=O)[O-] 62546001 630881837 /nfs/dbraw/zinc/88/18/37/630881837.db2.gz PKHJTCLAONCSIG-MRVPVSSYSA-N 0 0 187.239 0.748 10 0 ACAERN CCOCC(=O)NC1CC(OC)C1 230629514 630881856 /nfs/dbraw/zinc/88/18/56/630881856.db2.gz FRQIZDZFHVNWMG-UHFFFAOYSA-N 0 0 187.239 0.317 10 0 ACAERN C[NH2+][C@@H](CCn1ccnc1C)C(=O)[O-] 62535120 630881897 /nfs/dbraw/zinc/88/18/97/630881897.db2.gz MCWVUQXHYUGSOH-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN CCN(CC)C(=O)NOCCOC 62577921 630881909 /nfs/dbraw/zinc/88/19/09/630881909.db2.gz YRJUNHTWWVETAN-UHFFFAOYSA-N 0 0 190.243 0.616 10 0 ACAERN COC(=O)[C@H](N)CCOC1CCC1 62595778 630881920 /nfs/dbraw/zinc/88/19/20/630881920.db2.gz MHJPZTBCPJSMRY-MRVPVSSYSA-N 0 0 187.239 0.446 10 0 ACAERN COC1CC(NC(=O)[C@H](C)OC)C1 230629625 630881959 /nfs/dbraw/zinc/88/19/59/630881959.db2.gz GRVFAKZHRHQVCP-KKMMWDRVSA-N 0 0 187.239 0.315 10 0 ACAERN CCC(=O)N1CC([NH+]2CCCC2)C1 700488969 630882001 /nfs/dbraw/zinc/88/20/01/630882001.db2.gz MSPIOYQYKXEYBB-UHFFFAOYSA-N 0 0 182.267 0.703 10 0 ACAERN CCCNC(=O)NC1CC(OC)C1 230615878 630882034 /nfs/dbraw/zinc/88/20/34/630882034.db2.gz CGRVPDFMPDBCPI-UHFFFAOYSA-N 0 0 186.255 0.873 10 0 ACAERN COC(=O)N1CCO[C@H](CCF)C1 700573888 630882059 /nfs/dbraw/zinc/88/20/59/630882059.db2.gz ZWSBHWXZUJJMRE-SSDOTTSWSA-N 0 0 191.202 0.813 10 0 ACAERN CCc1nccn1CC[C@@H]([NH3+])C(=O)[O-] 62537247 630882204 /nfs/dbraw/zinc/88/22/04/630882204.db2.gz WYRXYTJQWTVXAT-SSDOTTSWSA-N 0 0 197.238 0.248 10 0 ACAERN COCCONC(=O)CC(C)C 62577845 630882230 /nfs/dbraw/zinc/88/22/30/630882230.db2.gz HIONUKKBIHTKMX-UHFFFAOYSA-N 0 0 175.228 0.727 10 0 ACAERN Cc1cc(C(=O)N[C@H](C)[C@H](C)O)[nH]n1 700576095 630882275 /nfs/dbraw/zinc/88/22/75/630882275.db2.gz AEBLBPYKMUKYJE-RQJHMYQMSA-N 0 0 197.238 0.217 10 0 ACAERN Cc1cc(C(=O)N[C@@H](C)[C@@H](C)O)[nH]n1 700576092 630882706 /nfs/dbraw/zinc/88/27/06/630882706.db2.gz AEBLBPYKMUKYJE-NKWVEPMBSA-N 0 0 197.238 0.217 10 0 ACAERN COC1CC(NC(=O)CCC(C)=O)C1 230725544 630883407 /nfs/dbraw/zinc/88/34/07/630883407.db2.gz PFJINNAKOFZLQT-UHFFFAOYSA-N 0 0 199.250 0.649 10 0 ACAERN O=C(/C=C/c1ccco1)NC1COC1 700619862 630883517 /nfs/dbraw/zinc/88/35/17/630883517.db2.gz PKCJUJKMPXIDSG-ONEGZZNKSA-N 0 0 193.202 0.808 10 0 ACAERN O=C(/C=C\c1ccco1)NC1COC1 700619857 630883675 /nfs/dbraw/zinc/88/36/75/630883675.db2.gz PKCJUJKMPXIDSG-ARJAWSKDSA-N 0 0 193.202 0.808 10 0 ACAERN CCC(F)(F)C(=O)N[C@H](C)C(N)=O 700624292 630883767 /nfs/dbraw/zinc/88/37/67/630883767.db2.gz GYRSPKKJEWPREM-SCSAIBSYSA-N 0 0 194.181 0.022 10 0 ACAERN COC1CC(NC(=O)N2CCCC2)C1 230720576 630883906 /nfs/dbraw/zinc/88/39/06/630883906.db2.gz HQOJWCFHGDMRDY-UHFFFAOYSA-N 0 0 198.266 0.969 10 0 ACAERN COC1CC(NC(=O)N(C)C)C1 230658587 630884053 /nfs/dbraw/zinc/88/40/53/630884053.db2.gz XFZXVIOJSURDGR-UHFFFAOYSA-N 0 0 172.228 0.435 10 0 ACAERN CCNC(=S)NC1CC(OC)C1 230688341 630884343 /nfs/dbraw/zinc/88/43/43/630884343.db2.gz OVFDDMFIIMPYID-UHFFFAOYSA-N 0 0 188.296 0.648 10 0 ACAERN COC1CC(NC(=O)NCC2CC2)C1 701039093 630884401 /nfs/dbraw/zinc/88/44/01/630884401.db2.gz GLBKFSOMFYDFEM-UHFFFAOYSA-N 0 0 198.266 0.873 10 0 ACAERN COC1CC(NC(=O)c2cn[nH]c2)C1 230658667 630884427 /nfs/dbraw/zinc/88/44/27/630884427.db2.gz HWJNXLGLDSPOOK-UHFFFAOYSA-N 0 0 195.222 0.317 10 0 ACAERN CCN(C)C(=O)NC1CC(OC)C1 230725612 630884623 /nfs/dbraw/zinc/88/46/23/630884623.db2.gz PUMDJPKRFWMJBA-UHFFFAOYSA-N 0 0 186.255 0.825 10 0 ACAERN C/C=C\C(=O)N(C)[C@H]1CCOC1 230815833 630885970 /nfs/dbraw/zinc/88/59/70/630885970.db2.gz AXGAEDUFPWTZPE-VEMNSZJBSA-N 0 0 169.224 0.810 10 0 ACAERN CCS(=O)(=O)NC1CC(OC)C1 230724564 630884836 /nfs/dbraw/zinc/88/48/36/630884836.db2.gz ANUMFNRDXDJRHK-UHFFFAOYSA-N 0 0 193.268 0.103 10 0 ACAERN CCCOCC(=O)Nc1cn(C)nn1 701544455 630885088 /nfs/dbraw/zinc/88/50/88/630885088.db2.gz VCWXTSZQEOLWIJ-UHFFFAOYSA-N 0 0 198.226 0.180 10 0 ACAERN Cn1cc(NC[C@@H]2CCCOC2)nn1 701832988 630885140 /nfs/dbraw/zinc/88/51/40/630885140.db2.gz JEBWIPCDQUJBOC-QMMMGPOBSA-N 0 0 196.254 0.654 10 0 ACAERN CCO[C@H]1CCN(S(C)(=O)=O)C1 701793986 630885275 /nfs/dbraw/zinc/88/52/75/630885275.db2.gz AAVMWAFENRKSIY-ZETCQYMHSA-N 0 0 193.268 0.057 10 0 ACAERN COC(C)(C)C(=O)N1CC[C@H](F)C1 701714545 630885456 /nfs/dbraw/zinc/88/54/56/630885456.db2.gz SLMVHIMRJPTVEO-ZETCQYMHSA-N 0 0 189.230 0.982 10 0 ACAERN C/C=C\C(=O)N(C)[C@@H]1CCOC1 230815801 630886012 /nfs/dbraw/zinc/88/60/12/630886012.db2.gz AXGAEDUFPWTZPE-TUUFMJSCSA-N 0 0 169.224 0.810 10 0 ACAERN CS[C@@H]1CC[C@@H]1[NH2+][C@@H](C)C(=O)[O-] 701943223 630886061 /nfs/dbraw/zinc/88/60/61/630886061.db2.gz IHLVWPFXFCASQZ-LYFYHCNISA-N 0 0 189.280 0.943 10 0 ACAERN CS[C@@H]1CC[C@H]1[NH2+][C@@H](C)C(=O)[O-] 701943224 630886221 /nfs/dbraw/zinc/88/62/21/630886221.db2.gz IHLVWPFXFCASQZ-RRKCRQDMSA-N 0 0 189.280 0.943 10 0 ACAERN Cc1cc(CNc2cn(C)nn2)on1 701828711 630886235 /nfs/dbraw/zinc/88/62/35/630886235.db2.gz XNNQGICWAFZXGO-UHFFFAOYSA-N 0 0 193.210 0.724 10 0 ACAERN COC(C)(C)CC[C@@H]([NH3+])C(=O)[O-] 231027630 630886719 /nfs/dbraw/zinc/88/67/19/630886719.db2.gz KVYXYWOGMGCLEX-ZCFIWIBFSA-N 0 0 175.228 0.604 10 0 ACAERN COC(=O)[C@@H](N)CCC(C)(C)OC 231027647 630886729 /nfs/dbraw/zinc/88/67/29/630886729.db2.gz JSTYVAANDNTNFE-ZETCQYMHSA-N 0 0 189.255 0.692 10 0 ACAERN COC(C)(C)C(=O)N1CC[C@@H](F)C1 701714544 630886968 /nfs/dbraw/zinc/88/69/68/630886968.db2.gz SLMVHIMRJPTVEO-SSDOTTSWSA-N 0 0 189.230 0.982 10 0 ACAERN Cn1cc(NC[C@H]2CCCOC2)nn1 701832987 630887166 /nfs/dbraw/zinc/88/71/66/630887166.db2.gz JEBWIPCDQUJBOC-MRVPVSSYSA-N 0 0 196.254 0.654 10 0 ACAERN COC(C)(C)CC[C@H]([NH3+])C(=O)[O-] 231027633 630887776 /nfs/dbraw/zinc/88/77/76/630887776.db2.gz KVYXYWOGMGCLEX-LURJTMIESA-N 0 0 175.228 0.604 10 0 ACAERN COC(=O)[C@H](N)CCC(C)(C)OC 231027650 630888163 /nfs/dbraw/zinc/88/81/63/630888163.db2.gz JSTYVAANDNTNFE-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN C[C@H](O)[C@@H](C)S[C@@H]1CCOC1=O 231187730 630888578 /nfs/dbraw/zinc/88/85/78/630888578.db2.gz JWTCQFXSQFOCMH-RRKCRQDMSA-N 0 0 190.264 0.804 10 0 ACAERN COC(=O)[C@H](C)NCc1ccoc1 63047192 630888613 /nfs/dbraw/zinc/88/86/13/630888613.db2.gz BHZBJKNWZGZJJP-ZETCQYMHSA-N 0 0 183.207 0.931 10 0 ACAERN C[C@H](O)[C@H](C)S[C@@H]1CCOC1=O 231187754 630888851 /nfs/dbraw/zinc/88/88/51/630888851.db2.gz JWTCQFXSQFOCMH-LYFYHCNISA-N 0 0 190.264 0.804 10 0 ACAERN CO[N-]C(=O)[C@]12CCC[C@H]1C[NH2+]C2 701990899 630889095 /nfs/dbraw/zinc/88/90/95/630889095.db2.gz UOJRUFPJTHXYSE-CBAPKCEASA-N 0 0 184.239 0.054 10 0 ACAERN CCCCNC(=O)Nc1cn(C)nn1 702021788 630889355 /nfs/dbraw/zinc/88/93/55/630889355.db2.gz GPAINCMBQHFRDU-UHFFFAOYSA-N 0 0 197.242 0.737 10 0 ACAERN CCO[N-]C(=O)[C@]12CCC[C@H]1C[NH2+]C2 702021919 630889385 /nfs/dbraw/zinc/88/93/85/630889385.db2.gz SQZDXDULKYAEOO-WPRPVWTQSA-N 0 0 198.266 0.444 10 0 ACAERN Cn1cnc(CNC2CSC2)c1 702021724 630889501 /nfs/dbraw/zinc/88/95/01/630889501.db2.gz CRYMBNPYCMHYFA-UHFFFAOYSA-N 0 0 183.280 0.625 10 0 ACAERN CC(=O)CCN(CCO)CC(F)F 231327310 630889769 /nfs/dbraw/zinc/88/97/69/630889769.db2.gz SQODDPYPCXPSGK-UHFFFAOYSA-N 0 0 195.209 0.525 10 0 ACAERN C[C@H](CO)N(C)C(=O)[C@@H]1CC1(C)C 231357682 630890134 /nfs/dbraw/zinc/89/01/34/630890134.db2.gz AAIFKIZVMDDULF-SFYZADRCSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@@H](CO)N(C)C(=O)[C@@H]1CC1(C)C 231357679 630890261 /nfs/dbraw/zinc/89/02/61/630890261.db2.gz AAIFKIZVMDDULF-YUMQZZPRSA-N 0 0 185.267 0.872 10 0 ACAERN C[C@@H](C(=O)OCCO)[C@H]1CCCO1 923053182 630890937 /nfs/dbraw/zinc/89/09/37/630890937.db2.gz VHKKGMJAYGRLGS-HTQZYQBOSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@@H](C(=O)OCCO)[C@@H]1CCCO1 923053185 630891020 /nfs/dbraw/zinc/89/10/20/630891020.db2.gz VHKKGMJAYGRLGS-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@H](C(=O)OCCO)[C@@H]1CCCO1 923053187 630891210 /nfs/dbraw/zinc/89/12/10/630891210.db2.gz VHKKGMJAYGRLGS-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@H](C(=O)OCCO)[C@H]1CCCO1 923053184 630891849 /nfs/dbraw/zinc/89/18/49/630891849.db2.gz VHKKGMJAYGRLGS-JGVFFNPUSA-N 0 0 188.223 0.337 10 0 ACAERN COC/C=C/C(=O)N[C@@]12COC[C@@H]1C2 923352597 630892617 /nfs/dbraw/zinc/89/26/17/630892617.db2.gz XWRFTXJDTREXDG-QZWDGIGVSA-N 0 0 197.234 0.094 10 0 ACAERN COCCOc1ncncc1N 86926592 630893025 /nfs/dbraw/zinc/89/30/25/630893025.db2.gz VYGJVMUJXCGRLB-UHFFFAOYSA-N 0 0 169.184 0.084 10 0 ACAERN COC[C@H](C)Oc1ncncc1N 86926765 630893314 /nfs/dbraw/zinc/89/33/14/630893314.db2.gz HNKCHBTYKXXPLN-LURJTMIESA-N 0 0 183.211 0.473 10 0 ACAERN O=C(CCF)N[C@@]12COC[C@@H]1C2 923354033 630893349 /nfs/dbraw/zinc/89/33/49/630893349.db2.gz HHGFVTVBSJPVJX-XPUUQOCRSA-N 0 0 173.187 0.251 10 0 ACAERN COC/C=C\C(=O)N[C@@]12COC[C@@H]1C2 923352594 630893477 /nfs/dbraw/zinc/89/34/77/630893477.db2.gz XWRFTXJDTREXDG-AARLMMRRSA-N 0 0 197.234 0.094 10 0 ACAERN NC(=O)COC(=O)C1(C2CC2)CCC1 923333663 630893555 /nfs/dbraw/zinc/89/35/55/630893555.db2.gz RIRYFRPWWYNUCR-UHFFFAOYSA-N 0 0 197.234 0.595 10 0 ACAERN COC[C@@H](C)Oc1ncncc1N 86926768 630893941 /nfs/dbraw/zinc/89/39/41/630893941.db2.gz HNKCHBTYKXXPLN-ZCFIWIBFSA-N 0 0 183.211 0.473 10 0 ACAERN CCOCCOc1ncncc1N 86926594 630894437 /nfs/dbraw/zinc/89/44/37/630894437.db2.gz JPRNLKHCFSNKBL-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN COCCCOc1ncncc1N 86926699 630894793 /nfs/dbraw/zinc/89/47/93/630894793.db2.gz DUALYKWSFYNOKL-UHFFFAOYSA-N 0 0 183.211 0.474 10 0 ACAERN CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)OC 923439595 630895849 /nfs/dbraw/zinc/89/58/49/630895849.db2.gz GSKVKFOGYCBTTJ-LYFYHCNISA-N 0 0 158.197 0.830 10 0 ACAERN CCO[C@H]1[C@@H](C(=O)OC)[C@H]1C 923439581 630896227 /nfs/dbraw/zinc/89/62/27/630896227.db2.gz GSKVKFOGYCBTTJ-DSYKOEDSSA-N 0 0 158.197 0.830 10 0 ACAERN CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)OCCO 923445088 630896546 /nfs/dbraw/zinc/89/65/46/630896546.db2.gz TWPXUSXRFFNZJL-BIIVOSGPSA-N 0 0 188.223 0.193 10 0 ACAERN CCO[C@@H]1[C@@H](C)[C@H]1C(=O)OCCO 923445092 630897062 /nfs/dbraw/zinc/89/70/62/630897062.db2.gz TWPXUSXRFFNZJL-XLPZGREQSA-N 0 0 188.223 0.193 10 0 ACAERN CCO[C@@H]1[C@H](C)[C@H]1C(=O)OC 923439593 630897311 /nfs/dbraw/zinc/89/73/11/630897311.db2.gz GSKVKFOGYCBTTJ-FSDSQADBSA-N 0 0 158.197 0.830 10 0 ACAERN CCO[C@@H]1[C@H](C)[C@H]1C(=O)OCCO 923445089 630897411 /nfs/dbraw/zinc/89/74/11/630897411.db2.gz TWPXUSXRFFNZJL-BWZBUEFSSA-N 0 0 188.223 0.193 10 0 ACAERN CCO[C@H]1[C@@H](C(=O)OCCO)[C@H]1C 923445090 630897565 /nfs/dbraw/zinc/89/75/65/630897565.db2.gz TWPXUSXRFFNZJL-GJMOJQLCSA-N 0 0 188.223 0.193 10 0 ACAERN O=C(N[C@@]12COC[C@@H]1C2)C1=COCC1 923365708 630897574 /nfs/dbraw/zinc/89/75/74/630897574.db2.gz WXCXSMMPNDASFL-WPRPVWTQSA-N 0 0 195.218 0.196 10 0 ACAERN CCO[C@@H]1[C@@H](C)[C@H]1C(=O)OC 923439597 630898677 /nfs/dbraw/zinc/89/86/77/630898677.db2.gz GSKVKFOGYCBTTJ-RRKCRQDMSA-N 0 0 158.197 0.830 10 0 ACAERN C/C=C/CNC(=O)N[C@@H]1COC[C@H]1C 923454663 630899248 /nfs/dbraw/zinc/89/92/48/630899248.db2.gz ICRXDXHXPBFBIK-HUGTUPKYSA-N 0 0 198.266 0.897 10 0 ACAERN C[C@@H](C[NH3+])[N-]C(=O)C(F)(F)F 82584610 524585777 /nfs/dbraw/zinc/58/57/77/524585777.db2.gz BUWDGYNPDWTBMZ-VKHMYHEASA-N 0 0 170.134 0.012 10 0 ACAERN C/C=C\CNC(=O)N[C@H]1C[C@H](CO)C1 923459026 630899391 /nfs/dbraw/zinc/89/93/91/630899391.db2.gz YHROCHMXJMNHEP-RYFZNYPHSA-N 0 0 198.266 0.633 10 0 ACAERN C/C=C\CNC(=O)N[C@@H]1COC[C@H]1C 923454664 630899453 /nfs/dbraw/zinc/89/94/53/630899453.db2.gz ICRXDXHXPBFBIK-UREXNXCXSA-N 0 0 198.266 0.897 10 0 ACAERN C/C=C\CNC(=O)O[C@H]1CNOC1 923456992 630900372 /nfs/dbraw/zinc/90/03/72/630900372.db2.gz TVJUWZYLMLLXHV-XDVGHUOJSA-N 0 0 186.211 0.192 10 0 ACAERN C/C=C/CNC(=O)O[C@H]1CNOC1 923456981 630900417 /nfs/dbraw/zinc/90/04/17/630900417.db2.gz TVJUWZYLMLLXHV-AIYRYJHASA-N 0 0 186.211 0.192 10 0 ACAERN C/C=C\CNC(=O)N[C@@H]1COC[C@@H]1C 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C/C=C(/C)C(=O)N1CC(C)(C(N)=O)C1 843941781 630950526 /nfs/dbraw/zinc/95/05/26/630950526.db2.gz UOZFMMPFISRIME-DAXSKMNVSA-N 0 0 196.250 0.286 10 0 ACAERN O=C(NCCCCCO)C1(F)CC1 843873719 630950559 /nfs/dbraw/zinc/95/05/59/630950559.db2.gz QTXUMRJKQMERNI-UHFFFAOYSA-N 0 0 189.230 0.767 10 0 ACAERN CC(C)=CC(=O)N1CC(C)(C(N)=O)C1 843939673 630950598 /nfs/dbraw/zinc/95/05/98/630950598.db2.gz MLQDYMZNPYCROD-UHFFFAOYSA-N 0 0 196.250 0.286 10 0 ACAERN C[NH+](C)CCO[N-]C(=O)C1(F)CC1 843899146 630950621 /nfs/dbraw/zinc/95/06/21/630950621.db2.gz XUJTYJRIZNTLMA-UHFFFAOYSA-N 0 0 190.218 0.098 10 0 ACAERN O=C(NC1(CCO)CC1)C1(F)CC1 843894500 630950771 /nfs/dbraw/zinc/95/07/71/630950771.db2.gz DTMCYSYHEYVQLA-UHFFFAOYSA-N 0 0 187.214 0.520 10 0 ACAERN COC[C@@H]1CCN1C(=O)C(C)(C)F 843894801 630950814 /nfs/dbraw/zinc/95/08/14/630950814.db2.gz KPOKDVFMXLOMII-ZETCQYMHSA-N 0 0 189.230 0.982 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)N(C)CCO)O1 88141854 524628214 /nfs/dbraw/zinc/62/82/14/524628214.db2.gz FJWXBBMQAWHVIM-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CCC1(O)CN(C(=O)C2(F)CC2)C1 844139014 630951269 /nfs/dbraw/zinc/95/12/69/630951269.db2.gz IMCVDEMYUWQBML-UHFFFAOYSA-N 0 0 187.214 0.472 10 0 ACAERN O=C(Nn1ccccc1=O)C1(F)CC1 844136302 630951339 /nfs/dbraw/zinc/95/13/39/630951339.db2.gz CFEDRVBYUUNEMI-UHFFFAOYSA-N 0 0 196.181 0.421 10 0 ACAERN O=C(NCCc1cn[nH]c1)C1(F)CC1 844142519 630951392 /nfs/dbraw/zinc/95/13/92/630951392.db2.gz DZZCZLUZIAKYIS-UHFFFAOYSA-N 0 0 197.213 0.571 10 0 ACAERN O=C(NCc1ccncn1)C1(F)CC1 844142403 630951526 /nfs/dbraw/zinc/95/15/26/630951526.db2.gz SBIMJZUACUVXLS-UHFFFAOYSA-N 0 0 195.197 0.595 10 0 ACAERN O=C(N[C@H]1C[C@@H](O)C1)C1(F)CC1 844145513 630951584 /nfs/dbraw/zinc/95/15/84/630951584.db2.gz YOIZLWWWVKPBRS-OLQVQODUSA-N 0 0 173.187 0.128 10 0 ACAERN Cc1cc(-c2nnnn2C)ccn1 844232360 630951649 /nfs/dbraw/zinc/95/16/49/630951649.db2.gz NQAPCKXCYXWYBH-UHFFFAOYSA-N 0 0 175.195 0.581 10 0 ACAERN O=C(NN1CCCC1)C1(F)CC1 844145078 630951712 /nfs/dbraw/zinc/95/17/12/630951712.db2.gz RQOMVZLTIVHRQB-UHFFFAOYSA-N 0 0 172.203 0.616 10 0 ACAERN COC1(C(=O)NN2CCCC2)CC1 844145408 630951972 /nfs/dbraw/zinc/95/19/72/630951972.db2.gz WMVKCRUUFVWYQB-UHFFFAOYSA-N 0 0 184.239 0.292 10 0 ACAERN Cc1n[nH]c(C)c1-c1cnnn1C 844234054 630952147 /nfs/dbraw/zinc/95/21/47/630952147.db2.gz MRAXWQBUPFMNEP-UHFFFAOYSA-N 0 0 177.211 0.822 10 0 ACAERN C/C=C\C(=O)N1C[C@H](O)C[C@H]1COC 846432082 630952500 /nfs/dbraw/zinc/95/25/00/630952500.db2.gz AQHMKGQXOZELED-HNRDENNGSA-N 0 0 199.250 0.171 10 0 ACAERN COC(=O)N[C@H](CCF)C(=O)OC 846431096 630952516 /nfs/dbraw/zinc/95/25/16/630952516.db2.gz IEXHWDILENVADM-RXMQYKEDSA-N 0 0 193.174 0.244 10 0 ACAERN C/C=C(\C)C(=O)N[C@H]1C[C@@H](C(N)=O)C1 846438659 630952553 /nfs/dbraw/zinc/95/25/53/630952553.db2.gz FTBJXWSMEKQFQV-ANIUQSACSA-N 0 0 196.250 0.333 10 0 ACAERN C/C=C/C(=O)N1C[C@H](O)C[C@H]1COC 846432077 630952706 /nfs/dbraw/zinc/95/27/06/630952706.db2.gz AQHMKGQXOZELED-DXMIZCBPSA-N 0 0 199.250 0.171 10 0 ACAERN C=C=CCNS(=O)(=O)CCC 867469131 630952718 /nfs/dbraw/zinc/95/27/18/630952718.db2.gz FEBINEHAULLNIG-UHFFFAOYSA-N 0 0 175.253 0.657 10 0 ACAERN COC(=O)CC1(NC(=O)OC)CC1 846392999 630952726 /nfs/dbraw/zinc/95/27/26/630952726.db2.gz MBLFPWPLYNXKEP-UHFFFAOYSA-N 0 0 187.195 0.438 10 0 ACAERN COC(=O)N[C@@H](CCF)C(=O)OC 846431099 630952743 /nfs/dbraw/zinc/95/27/43/630952743.db2.gz IEXHWDILENVADM-YFKPBYRVSA-N 0 0 193.174 0.244 10 0 ACAERN C/C=C(/C)C(=O)N[C@H]1C[C@@H](C(N)=O)C1 846438660 630952753 /nfs/dbraw/zinc/95/27/53/630952753.db2.gz FTBJXWSMEKQFQV-WLHAEXIISA-N 0 0 196.250 0.333 10 0 ACAERN CCO/C=C\C(=O)N[C@@H]1[C@H]2COC[C@H]21 848020564 630954743 /nfs/dbraw/zinc/95/47/43/630954743.db2.gz HLXKCXPJIXMDFN-ZYBYOIALSA-N 0 0 197.234 0.298 10 0 ACAERN CCO/C=C/C(=O)N[C@@H]1[C@H]2COC[C@H]21 848020561 630954804 /nfs/dbraw/zinc/95/48/04/630954804.db2.gz HLXKCXPJIXMDFN-CHIAHDDWSA-N 0 0 197.234 0.298 10 0 ACAERN C[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1 87908351 524631921 /nfs/dbraw/zinc/63/19/21/524631921.db2.gz IZIFIVGICXRZPW-RKDXNWHRSA-N 0 0 199.250 0.413 10 0 ACAERN C=C=CCNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21 848114911 630956060 /nfs/dbraw/zinc/95/60/60/630956060.db2.gz ATAUPELCBASEFL-AEJSXWLSSA-N 0 0 193.246 0.869 10 0 ACAERN C=C=CCNC(=O)C1(C)COC1 848114951 630956641 /nfs/dbraw/zinc/95/66/41/630956641.db2.gz BTQIWYPPBBFSHB-UHFFFAOYSA-N 0 0 167.208 0.480 10 0 ACAERN CC(C)(C)Cn1cc(CON)nn1 849146217 630960442 /nfs/dbraw/zinc/96/04/42/630960442.db2.gz GSTLOJTZKKSROE-UHFFFAOYSA-N 0 0 184.243 0.715 10 0 ACAERN COC[C@@](C)(O)c1cn(C(C)C)nn1 849138751 630960936 /nfs/dbraw/zinc/96/09/36/630960936.db2.gz NSHIWTSHQJGDCM-SECBINFHSA-N 0 0 199.254 0.713 10 0 ACAERN COC[C@@](C)(O)c1cn(C2CC2)nn1 849148124 630961072 /nfs/dbraw/zinc/96/10/72/630961072.db2.gz FQAFLDFSDHRFTL-SECBINFHSA-N 0 0 197.238 0.467 10 0 ACAERN COC[C@](C)(O)c1cn(C(C)C)nn1 849138752 630961432 /nfs/dbraw/zinc/96/14/32/630961432.db2.gz NSHIWTSHQJGDCM-VIFPVBQESA-N 0 0 199.254 0.713 10 0 ACAERN COC(=O)COC(=O)c1cccnc1 6734870 630961684 /nfs/dbraw/zinc/96/16/84/630961684.db2.gz NVHCLURZHFGRPW-UHFFFAOYSA-N 0 0 195.174 0.411 10 0 ACAERN COC[C@](C)(O)c1cn(C2CC2)nn1 849148125 630962506 /nfs/dbraw/zinc/96/25/06/630962506.db2.gz FQAFLDFSDHRFTL-VIFPVBQESA-N 0 0 197.238 0.467 10 0 ACAERN CCc1ncn(C[C@@H](O)C2CC2)n1 849325885 630962890 /nfs/dbraw/zinc/96/28/90/630962890.db2.gz WJDPRGRHTWXMPJ-MRVPVSSYSA-N 0 0 181.239 0.611 10 0 ACAERN CNC(=S)N[C@H](CO)C1CCC1 849272946 630963398 /nfs/dbraw/zinc/96/33/98/630963398.db2.gz RPOAVPZWWSEGCD-SSDOTTSWSA-N 0 0 188.296 0.241 10 0 ACAERN CCO[C@H]1C[C@H](NC(=S)NC)C1 849283964 630963621 /nfs/dbraw/zinc/96/36/21/630963621.db2.gz CILJLWGPSZJPPR-LJGSYFOKSA-N 0 0 188.296 0.648 10 0 ACAERN CCc1ncn(C[C@H](O)C2CC2)n1 849325886 630963899 /nfs/dbraw/zinc/96/38/99/630963899.db2.gz WJDPRGRHTWXMPJ-QMMMGPOBSA-N 0 0 181.239 0.611 10 0 ACAERN CNC(=S)N[C@@H](CO)C1CCC1 849272948 630963997 /nfs/dbraw/zinc/96/39/97/630963997.db2.gz RPOAVPZWWSEGCD-ZETCQYMHSA-N 0 0 188.296 0.241 10 0 ACAERN CC(C)[C@H](O)COC(=O)C1COC1 849763197 630966022 /nfs/dbraw/zinc/96/60/22/630966022.db2.gz ZXSYCBRYTAVHIC-MRVPVSSYSA-N 0 0 188.223 0.193 10 0 ACAERN CC[C@@H](O)CC(=O)OCc1cc[nH]n1 849790210 630966549 /nfs/dbraw/zinc/96/65/49/630966549.db2.gz VOKHAGDTXFLHFJ-MRVPVSSYSA-N 0 0 198.222 0.614 10 0 ACAERN CCON1C(=O)N2CC3CC2(C3)C1=O 849353432 630967169 /nfs/dbraw/zinc/96/71/69/630967169.db2.gz FFWLXLMYDKAFSI-UHFFFAOYSA-N 0 0 196.206 0.365 10 0 ACAERN CCO/C=C/C(=O)OCC[C@@H](C)O 849805133 630967314 /nfs/dbraw/zinc/96/73/14/630967314.db2.gz RVSNNVCVUBJAGO-HQZHTGGTSA-N 0 0 188.223 0.851 10 0 ACAERN COC1(C(=O)OCC[C@@H](C)O)CC1 849816514 630967453 /nfs/dbraw/zinc/96/74/53/630967453.db2.gz QWYODUGPONKXDQ-SSDOTTSWSA-N 0 0 188.223 0.480 10 0 ACAERN CCO/C=C\C(=O)OCC[C@@H](C)O 849805134 630967813 /nfs/dbraw/zinc/96/78/13/630967813.db2.gz RVSNNVCVUBJAGO-RPSMYOMKSA-N 0 0 188.223 0.851 10 0 ACAERN O=C(OCc1cc[nH]n1)C1COC1 849762593 630968122 /nfs/dbraw/zinc/96/81/22/630968122.db2.gz NPQCVYPIEQXJIL-UHFFFAOYSA-N 0 0 182.179 0.099 10 0 ACAERN C[C@H](O)CCOC(=O)C1(F)CC1 849815701 630968142 /nfs/dbraw/zinc/96/81/42/630968142.db2.gz IEZMYCJAZMVPKK-LURJTMIESA-N 0 0 176.187 0.803 10 0 ACAERN CC[C@H](O)CC(=O)OCc1cc[nH]n1 849790211 630968200 /nfs/dbraw/zinc/96/82/00/630968200.db2.gz VOKHAGDTXFLHFJ-QMMMGPOBSA-N 0 0 198.222 0.614 10 0 ACAERN CO[C@H](C(=O)OCCO)C1CCC1 850173810 630971858 /nfs/dbraw/zinc/97/18/58/630971858.db2.gz NTDFENIZZPNTRS-QMMMGPOBSA-N 0 0 188.223 0.337 10 0 ACAERN CCO/C=C\C(=O)OCC[C@H](C)O 849805135 630968559 /nfs/dbraw/zinc/96/85/59/630968559.db2.gz RVSNNVCVUBJAGO-SLGIHZDVSA-N 0 0 188.223 0.851 10 0 ACAERN CC(C)[C@@H](O)COC(=O)C1COC1 849763198 630968620 /nfs/dbraw/zinc/96/86/20/630968620.db2.gz ZXSYCBRYTAVHIC-QMMMGPOBSA-N 0 0 188.223 0.193 10 0 ACAERN C[C@@H](O)CCOC(=O)C1(F)CC1 849815705 630968855 /nfs/dbraw/zinc/96/88/55/630968855.db2.gz IEZMYCJAZMVPKK-ZCFIWIBFSA-N 0 0 176.187 0.803 10 0 ACAERN Cc1nocc1COC(=O)C1COC1 849762988 630968891 /nfs/dbraw/zinc/96/88/91/630968891.db2.gz 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/nfs/dbraw/zinc/12/34/99/631123499.db2.gz QOPRWJGDOYOUDY-INWYIAFRSA-N 0 0 197.250 0.704 10 0 ACAERN CCON(CC)C[C@H](O)[C@@H](C)O 931571753 631125931 /nfs/dbraw/zinc/12/59/31/631125931.db2.gz MXEWMQNJBUZDEM-SFYZADRCSA-N 0 0 177.244 0.002 10 0 ACAERN CC(=O)CN1CC[C@@H]1C(F)F 931429686 631123588 /nfs/dbraw/zinc/12/35/88/631123588.db2.gz YRROEAPUEGJVRQ-ZCFIWIBFSA-N 0 0 163.167 0.915 10 0 ACAERN C[C@H](O)[C@H](O)CN1CC[C@H]1C(F)F 931425034 631123598 /nfs/dbraw/zinc/12/35/98/631123598.db2.gz DJNRQXDEKLPGIA-LYFYHCNISA-N 0 0 195.209 0.068 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N1CC[C@H](C)C1 931423986 631123605 /nfs/dbraw/zinc/12/36/05/631123605.db2.gz FNRGTTRLAWDTHD-DJLDLDEBSA-N 0 0 183.251 0.890 10 0 ACAERN OCCOCCN1CC[C@H]1C(F)F 931421604 631123675 /nfs/dbraw/zinc/12/36/75/631123675.db2.gz PLCSUPDCKZJQNC-ZETCQYMHSA-N 0 0 195.209 0.335 10 0 ACAERN OCCOCCN1CC[C@@H]1C(F)F 931421603 631123772 /nfs/dbraw/zinc/12/37/72/631123772.db2.gz PLCSUPDCKZJQNC-SSDOTTSWSA-N 0 0 195.209 0.335 10 0 ACAERN 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/nfs/dbraw/zinc/12/46/53/631124653.db2.gz DJNRQXDEKLPGIA-RRKCRQDMSA-N 0 0 195.209 0.068 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N1CC[C@@H](C)C1 931423987 631124656 /nfs/dbraw/zinc/12/46/56/631124656.db2.gz FNRGTTRLAWDTHD-IWSPIJDZSA-N 0 0 183.251 0.890 10 0 ACAERN C[C@H](CO)CN1CC[C@H]1C(F)F 931424345 631124863 /nfs/dbraw/zinc/12/48/63/631124863.db2.gz KCEXRAHJCAHGGF-BQBZGAKWSA-N 0 0 179.210 0.954 10 0 ACAERN CNC(=O)CCN1CC[C@H]1C(F)F 931422649 631124882 /nfs/dbraw/zinc/12/48/82/631124882.db2.gz UCVLXXGWUROGEN-LURJTMIESA-N 0 0 192.209 0.462 10 0 ACAERN CNC(=O)CCN1CC[C@@H]1C(F)F 931422650 631124949 /nfs/dbraw/zinc/12/49/49/631124949.db2.gz UCVLXXGWUROGEN-ZCFIWIBFSA-N 0 0 192.209 0.462 10 0 ACAERN C[C@H](O)[C@@H](O)CN1CC[C@@H]1C(F)F 931425036 631125023 /nfs/dbraw/zinc/12/50/23/631125023.db2.gz DJNRQXDEKLPGIA-XVMARJQXSA-N 0 0 195.209 0.068 10 0 ACAERN FC(F)[C@@H]1CCN1Cc1cnon1 931429722 631125049 /nfs/dbraw/zinc/12/50/49/631125049.db2.gz UZYSETYBAMHYTD-LURJTMIESA-N 0 0 189.165 0.909 10 0 ACAERN CC[C@H](C(N)=O)N1CC[C@H]1C(F)F 931421931 631125107 /nfs/dbraw/zinc/12/51/07/631125107.db2.gz SKXHUESMERCUDV-RITPCOANSA-N 0 0 192.209 0.590 10 0 ACAERN FC(F)[C@@H]1CCN1CC1OCCO1 931424232 631125151 /nfs/dbraw/zinc/12/51/51/631125151.db2.gz IUUCHFURUGXHES-LURJTMIESA-N 0 0 193.193 0.699 10 0 ACAERN C[C@@H](CO)CN1CC[C@H]1C(F)F 931424348 631125154 /nfs/dbraw/zinc/12/51/54/631125154.db2.gz KCEXRAHJCAHGGF-RQJHMYQMSA-N 0 0 179.210 0.954 10 0 ACAERN C[C@@H](CO)CN1CCn2ccnc21 931521656 631125442 /nfs/dbraw/zinc/12/54/42/631125442.db2.gz JEZSWOQRWGSYEH-MRVPVSSYSA-N 0 0 181.239 0.332 10 0 ACAERN C[C@H](O)[C@H](O)CN1CCCCCO1 931533030 631125457 /nfs/dbraw/zinc/12/54/57/631125457.db2.gz LDBYKEVGQYGKFD-DTWKUNHWSA-N 0 0 189.255 0.146 10 0 ACAERN C[C@@H](O)[C@@H](O)CN1CCCCCO1 931533029 631125581 /nfs/dbraw/zinc/12/55/81/631125581.db2.gz LDBYKEVGQYGKFD-BDAKNGLRSA-N 0 0 189.255 0.146 10 0 ACAERN CCON(CC)C[C@H](O)[C@H](C)O 931571754 631125833 /nfs/dbraw/zinc/12/58/33/631125833.db2.gz 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/nfs/dbraw/zinc/13/75/68/631137568.db2.gz XKMFRNHPGDSCLH-RKDXNWHRSA-N 0 0 185.267 0.811 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cc(=O)cc[nH]1 931769809 631128010 /nfs/dbraw/zinc/12/80/10/631128010.db2.gz PBYYFNCMNKSHMT-HTRCEHHLSA-N 0 0 192.218 0.513 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N[C@@H]1C[C@H]1C 931769743 631128109 /nfs/dbraw/zinc/12/81/09/631128109.db2.gz NQAMIMPIAGLLHJ-WCTZXXKLSA-N 0 0 169.224 0.546 10 0 ACAERN Cc1ncc(CN2CC=C[C@@H]2CO)o1 931704024 631128155 /nfs/dbraw/zinc/12/81/55/631128155.db2.gz LMSIIZPEFJGXLF-SECBINFHSA-N 0 0 194.234 0.716 10 0 ACAERN CCCCS(=O)(=O)CC(=O)OC 36332718 631131716 /nfs/dbraw/zinc/13/17/16/631131716.db2.gz HBYMLVNSLUPJBK-UHFFFAOYSA-N 0 0 194.252 0.374 10 0 ACAERN C[C@H]1C(=O)CCCN1CC1OCCO1 932848629 631135070 /nfs/dbraw/zinc/13/50/70/631135070.db2.gz AYDCTCDEBQHCCK-QMMMGPOBSA-N 0 0 199.250 0.413 10 0 ACAERN C[C@@H]1C(=O)CCCN1Cc1c[nH]cn1 932846276 631135089 /nfs/dbraw/zinc/13/50/89/631135089.db2.gz QXVSESNQZBDQLQ-MRVPVSSYSA-N 0 0 193.250 0.963 10 0 ACAERN 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0 ACAERN CCC(=O)O[C@@H]1CCC(=O)NC1 306287760 631169423 /nfs/dbraw/zinc/16/94/23/631169423.db2.gz LPNUBPXIPXFHSY-ZCFIWIBFSA-N 0 0 171.196 0.218 10 0 ACAERN CCC(=O)O[C@H]1CCC(=O)NC1 306287758 631169490 /nfs/dbraw/zinc/16/94/90/631169490.db2.gz LPNUBPXIPXFHSY-LURJTMIESA-N 0 0 171.196 0.218 10 0 ACAERN CC1=CCCN([C@H]2CCOC2=O)C1 306265324 631169583 /nfs/dbraw/zinc/16/95/83/631169583.db2.gz BAJVQSAMDNQEMR-VIFPVBQESA-N 0 0 181.235 0.954 10 0 ACAERN CC1=CCCN([C@@H]2CCOC2=O)C1 306265323 631169766 /nfs/dbraw/zinc/16/97/66/631169766.db2.gz BAJVQSAMDNQEMR-SECBINFHSA-N 0 0 181.235 0.954 10 0 ACAERN CC(=O)O[C@H]1CC(=O)N(C2CC2)C1 306287369 631169956 /nfs/dbraw/zinc/16/99/56/631169956.db2.gz LIUYFQPIDHBJIZ-QMMMGPOBSA-N 0 0 183.207 0.313 10 0 ACAERN CC1CN(C(=O)CC2OCCO2)C1 306284702 631169960 /nfs/dbraw/zinc/16/99/60/631169960.db2.gz JPTPRMBYMDDVGA-UHFFFAOYSA-N 0 0 185.223 0.228 10 0 ACAERN O=C(C(F)F)N1C[C@@H](F)C[C@H]1CO 306252102 631170007 /nfs/dbraw/zinc/17/00/07/631170007.db2.gz IYKNQXSMQHHNGI-WHFBIAKZSA-N 0 0 197.156 0.183 10 0 ACAERN Cc1nnc(N2CCCO2)nc1C 306287708 631170012 /nfs/dbraw/zinc/17/00/12/631170012.db2.gz LGGGTTOCXLNGLJ-UHFFFAOYSA-N 0 0 180.211 0.630 10 0 ACAERN CC(=O)O[C@@H]1CC(=O)N(C2CC2)C1 306287367 631170280 /nfs/dbraw/zinc/17/02/80/631170280.db2.gz LIUYFQPIDHBJIZ-MRVPVSSYSA-N 0 0 183.207 0.313 10 0 ACAERN CC[C@H](Nc1nccs1)C(N)=O 306297806 631170511 /nfs/dbraw/zinc/17/05/11/631170511.db2.gz CTHKLOVXUVFHHR-YFKPBYRVSA-N 0 0 185.252 0.819 10 0 ACAERN CO[C@H](C)CC(=O)Nc1cn[nH]n1 306307375 631170542 /nfs/dbraw/zinc/17/05/42/631170542.db2.gz QWWSDTHQHHCUIS-RXMQYKEDSA-N 0 0 184.199 0.168 10 0 ACAERN CC(=O)Oc1cnn(C)c1 306290349 631170713 /nfs/dbraw/zinc/17/07/13/631170713.db2.gz QCJSFGPZKWABKU-UHFFFAOYSA-N 0 0 140.142 0.345 10 0 ACAERN O[C@@H]1CCN(c2ccccn2)C[C@H]1F 306300946 631170821 /nfs/dbraw/zinc/17/08/21/631170821.db2.gz WBWYUOOWKMVPLC-RKDXNWHRSA-N 0 0 196.225 0.991 10 0 ACAERN CO[C@@H](C)CC(=O)Nc1cn[nH]n1 306307377 631170826 /nfs/dbraw/zinc/17/08/26/631170826.db2.gz QWWSDTHQHHCUIS-YFKPBYRVSA-N 0 0 184.199 0.168 10 0 ACAERN CONC(=O)[C@H]1C[C@H]1C(C)C 306356125 631170984 /nfs/dbraw/zinc/17/09/84/631170984.db2.gz KBJZFYZKCNVFMH-BQBZGAKWSA-N 0 0 157.213 0.956 10 0 ACAERN CONC(=O)[C@@H]1C[C@H]1C(C)C 306356126 631170941 /nfs/dbraw/zinc/17/09/41/631170941.db2.gz KBJZFYZKCNVFMH-NKWVEPMBSA-N 0 0 157.213 0.956 10 0 ACAERN CONC(=O)[C@H]1C[C@@H]1C(C)C 306356128 631170991 /nfs/dbraw/zinc/17/09/91/631170991.db2.gz KBJZFYZKCNVFMH-RQJHMYQMSA-N 0 0 157.213 0.956 10 0 ACAERN CONC(=O)[C@@H]1C[C@@H]1C(C)C 306356127 631171024 /nfs/dbraw/zinc/17/10/24/631171024.db2.gz KBJZFYZKCNVFMH-RNFRBKRXSA-N 0 0 157.213 0.956 10 0 ACAERN C/C=C/C(=O)N1C[C@H](F)C[C@@H]1CO 306418274 631171189 /nfs/dbraw/zinc/17/11/89/631171189.db2.gz SZQQDUXQJCQVCK-YEMZYZDBSA-N 0 0 187.214 0.494 10 0 ACAERN C[C@@H](NC(=O)C=C1CCC1)C(N)=O 306423718 631171217 /nfs/dbraw/zinc/17/12/17/631171217.db2.gz IAJUHKLZBQQNDE-ZCFIWIBFSA-N 0 0 182.223 0.087 10 0 ACAERN C/C=C/C(=O)N1C[C@H](F)C[C@H]1CO 306418273 631171228 /nfs/dbraw/zinc/17/12/28/631171228.db2.gz SZQQDUXQJCQVCK-TZIBCRCASA-N 0 0 187.214 0.494 10 0 ACAERN CC(=O)O[C@H](C)[C@@H]1CCOC1 306425951 631171241 /nfs/dbraw/zinc/17/12/41/631171241.db2.gz HUYZQRQCWCXHHU-HTRCEHHLSA-N 0 0 158.197 0.975 10 0 ACAERN CC(=O)OCc1nnc(C)n1C 306423017 631171262 /nfs/dbraw/zinc/17/12/62/631171262.db2.gz HXUKQNJRDIEEKO-UHFFFAOYSA-N 0 0 169.184 0.187 10 0 ACAERN CC(=O)O[C@H](C)[C@H]1CCOC1 306425952 631171273 /nfs/dbraw/zinc/17/12/73/631171273.db2.gz HUYZQRQCWCXHHU-SVRRBLITSA-N 0 0 158.197 0.975 10 0 ACAERN Cc1noc(-c2cccc[n+]2[O-])n1 306421689 631171382 /nfs/dbraw/zinc/17/13/82/631171382.db2.gz AKMXFJSMEXPFCS-UHFFFAOYSA-N 0 0 177.163 0.678 10 0 ACAERN C/C=C(/C)C(=O)N[C@@H]1C[C@H]1CO 306512271 631171585 /nfs/dbraw/zinc/17/15/85/631171585.db2.gz PJKRPVAMMLWDIU-HUBQWXJRSA-N 0 0 169.224 0.450 10 0 ACAERN CC(C)(CO)NC(=O)CCF 17673644 631172041 /nfs/dbraw/zinc/17/20/41/631172041.db2.gz XQVLDPPDUQMPBG-UHFFFAOYSA-N 0 0 163.192 0.233 10 0 ACAERN O=C(CCF)NCCCF 117843903 631172184 /nfs/dbraw/zinc/17/21/84/631172184.db2.gz UGUHSAPECMBPAB-UHFFFAOYSA-N 0 0 151.156 0.822 10 0 ACAERN O=C(CCF)NCC(F)F 117839828 631172310 /nfs/dbraw/zinc/17/23/10/631172310.db2.gz GOXXHESAAVMJKY-UHFFFAOYSA-N 0 0 155.119 0.727 10 0 ACAERN NC1(c2noc(C3CC3)n2)CC1 118797519 631172427 /nfs/dbraw/zinc/17/24/27/631172427.db2.gz ICQUXOKOWRZSDZ-UHFFFAOYSA-N 0 0 165.196 0.895 10 0 ACAERN Cc1cccc([C@@H]([NH3+])[C@H](O)C(=O)[O-])c1 84455099 524835715 /nfs/dbraw/zinc/83/57/15/524835715.db2.gz ALZYDSFTANAOHF-BDAKNGLRSA-N 0 0 195.218 0.440 10 0 ACAERN C[C@H]1C[C@@H]1NC(=O)c1cccc(=O)[nH]1 229980274 524852343 /nfs/dbraw/zinc/85/23/43/524852343.db2.gz WECKDWMHWGFWLA-XPUUQOCRSA-N 0 0 192.218 0.513 10 0 ACAERN C[C@H]1C[C@H](C(=O)N2CCCO2)CO1 162176834 524866033 /nfs/dbraw/zinc/86/60/33/524866033.db2.gz SOUAOULCLZHPQF-YUMQZZPRSA-N 0 0 185.223 0.575 10 0 ACAERN Cc1cccc([C@H]([NH3+])[C@@H](O)C(=O)[O-])c1 84455100 524881297 /nfs/dbraw/zinc/88/12/97/524881297.db2.gz ALZYDSFTANAOHF-DTWKUNHWSA-N 0 0 195.218 0.440 10 0 ACAERN COc1cnc2nc(C)c(N)n2c1 84845266 524914440 /nfs/dbraw/zinc/91/44/40/524914440.db2.gz RLOPOVBAUVONPQ-UHFFFAOYSA-N 0 0 178.195 0.629 10 0 ACAERN C[C@@H]1CN(CCO)c2cccnc2O1 85347792 524958152 /nfs/dbraw/zinc/95/81/52/524958152.db2.gz VQUDLMLMYAHONI-MRVPVSSYSA-N 0 0 194.234 0.661 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1cncc(O)c1 82651028 524961869 /nfs/dbraw/zinc/96/18/69/524961869.db2.gz LDYZETUAWURHLD-IMTBSYHQSA-N 0 0 192.218 0.925 10 0 ACAERN Cc1ccc(N2CCNCC2=O)nc1 95642274 524966909 /nfs/dbraw/zinc/96/69/09/524966909.db2.gz LRZLPPMPUQDNPB-UHFFFAOYSA-N 0 0 191.234 0.326 10 0 ACAERN Cc1cc(N)c2c(c1)N(C)CC(=O)N2 82389625 525035922 /nfs/dbraw/zinc/03/59/22/525035922.db2.gz VVFCYMDBMVEMDW-UHFFFAOYSA-N 0 0 191.234 0.966 10 0 ACAERN Cc1cc(N)cc2c1OCC(=O)N2C 62521559 525037385 /nfs/dbraw/zinc/03/73/85/525037385.db2.gz HXRPTNRVHROWKD-UHFFFAOYSA-N 0 0 192.218 0.932 10 0 ACAERN C[C@H](NC(=O)NC1CC1)c1cn[nH]c1 229859416 525054611 /nfs/dbraw/zinc/05/46/11/525054611.db2.gz DIHBHHSFRVVFJF-LURJTMIESA-N 0 0 194.238 0.932 10 0 ACAERN C[C@H]1O[C@@H]1C(=O)OC1CC1 21084821 525058104 /nfs/dbraw/zinc/05/81/04/525058104.db2.gz LYQGQPLLPLGGNX-XINAWCOVSA-N 0 0 142.154 0.479 10 0 ACAERN C[C@H]1O[C@H]1C(=O)OC1CC1 21084828 525059326 /nfs/dbraw/zinc/05/93/26/525059326.db2.gz LYQGQPLLPLGGNX-INEUFUBQSA-N 0 0 142.154 0.479 10 0 ACAERN C[C@H]1Oc2ccc(N)nc2N(C)C1=O 76779062 525063064 /nfs/dbraw/zinc/06/30/64/525063064.db2.gz LNEQAMYTWRHKNF-RXMQYKEDSA-N 0 0 193.206 0.408 10 0 ACAERN C[C@@H](NC(=O)N(C)C)[C@H]1CCCO1 135927553 525145122 /nfs/dbraw/zinc/14/51/22/525145122.db2.gz BTSRRLWGRQBLQD-HTQZYQBOSA-N 0 0 186.255 0.825 10 0 ACAERN CS(=O)(=O)N1CCCSCC1 70226928 525164433 /nfs/dbraw/zinc/16/44/33/525164433.db2.gz KKWFWKLIOLBHQH-UHFFFAOYSA-N 0 0 195.309 0.385 10 0 ACAERN C[C@]1(C(=O)N2CCCO2)CCCO1 164343065 525192522 /nfs/dbraw/zinc/19/25/22/525192522.db2.gz AQJKQMLPYDCGCQ-SECBINFHSA-N 0 0 185.223 0.719 10 0 ACAERN C[C@]1(C(=O)N2CCOCC2)CCCO1 87230372 525193058 /nfs/dbraw/zinc/19/30/58/525193058.db2.gz YYDVUIFSVHJHKD-SNVBAGLBSA-N 0 0 199.250 0.414 10 0 ACAERN C[C@]1(C(=O)Nc2cc[nH]n2)CCCO1 87230582 525217574 /nfs/dbraw/zinc/21/75/74/525217574.db2.gz DQWXJOINDBVVJO-SECBINFHSA-N 0 0 195.222 0.917 10 0 ACAERN C[C@]1(CNS(C)(=O)=O)CCCO1 87259771 525270760 /nfs/dbraw/zinc/27/07/60/525270760.db2.gz FCWZLSHFBMQVOF-SSDOTTSWSA-N 0 0 193.268 0.105 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(N)cn1 88137793 525328945 /nfs/dbraw/zinc/32/89/45/525328945.db2.gz OHTRIWFCUYNCOT-MUWHJKNJSA-N 0 0 191.234 0.802 10 0 ACAERN CSCC(=O)N1CCCO1 164353403 525347374 /nfs/dbraw/zinc/34/73/74/525347374.db2.gz GGKHLERBXWZCCE-UHFFFAOYSA-N 0 0 161.226 0.513 10 0 ACAERN CSCCC(=O)N1CC(C)(O)C1 84352598 525368828 /nfs/dbraw/zinc/36/88/28/525368828.db2.gz ZZWQTXKRNXYNAF-UHFFFAOYSA-N 0 0 189.280 0.333 10 0 ACAERN Cc1[nH][nH]c2nncc1-2 38915834 525399946 /nfs/dbraw/zinc/39/99/46/525399946.db2.gz SXYOSRUASHCIFB-UHFFFAOYSA-N 0 0 122.131 0.546 10 0 ACAERN Cc1n[nH]cc1C(=O)N[C@@H]1C[C@@H]1C 70650038 525487978 /nfs/dbraw/zinc/48/79/78/525487978.db2.gz DFJCLKYAYCOHOC-YLWLKBPMSA-N 0 0 179.223 0.856 10 0 ACAERN Cc1n[nH]cc1C(=O)N[C@H]1C[C@H]1C 70650041 525488659 /nfs/dbraw/zinc/48/86/59/525488659.db2.gz DFJCLKYAYCOHOC-XRGYYRRGSA-N 0 0 179.223 0.856 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cccc(=O)[nH]1 229980277 525497416 /nfs/dbraw/zinc/49/74/16/525497416.db2.gz WECKDWMHWGFWLA-HTRCEHHLSA-N 0 0 192.218 0.513 10 0 ACAERN O=C(NCCF)NCC(F)(F)F 1668024 1224161316 /nfs/dbraw/zinc/16/13/16/1224161316.db2.gz VVDWYMKGHXJNNY-UHFFFAOYSA-N 0 0 188.124 0.817 10 0 ACAERN Cc1c[nH]c(=O)nc1OC(C)C 3645783 1224161760 /nfs/dbraw/zinc/16/17/60/1224161760.db2.gz YBYVXYISNOTBAJ-UHFFFAOYSA-N 0 0 168.196 0.866 10 0 ACAERN CCOc1ccc(NCC(N)=O)cc1 20040241 1224164487 /nfs/dbraw/zinc/16/44/87/1224164487.db2.gz GUCMYBPUKXFPQP-UHFFFAOYSA-N 0 0 194.234 0.983 10 0 ACAERN CCN(CC)C(=O)C[C@@H](C)O 34632725 1224165669 /nfs/dbraw/zinc/16/56/69/1224165669.db2.gz KEMFIWCUWVHWDK-SSDOTTSWSA-N 0 0 159.229 0.626 10 0 ACAERN C=CS(=O)(=O)N(CC)CC 34765582 1224165692 /nfs/dbraw/zinc/16/56/92/1224165692.db2.gz AQJYJFZSNMNVLN-UHFFFAOYSA-N 0 0 163.242 0.802 10 0 ACAERN CCNC(=O)c1ccc(C(=O)OC)o1 35065808 1224165717 /nfs/dbraw/zinc/16/57/17/1224165717.db2.gz HZCOEDOOIZYOJJ-UHFFFAOYSA-N 0 0 197.190 0.816 10 0 ACAERN C=CS(=O)(=O)NCC 34765573 1224165964 /nfs/dbraw/zinc/16/59/64/1224165964.db2.gz HHZGSWYRSQTJHC-UHFFFAOYSA-N 0 0 135.188 0.069 10 0 ACAERN O=C1CCN(Cc2cnoc2)CC1 37676458 1224166429 /nfs/dbraw/zinc/16/64/29/1224166429.db2.gz IJZZIELRESESJM-UHFFFAOYSA-N 0 0 180.207 0.840 10 0 ACAERN COCCCO[C@H](C)CC(=O)OC 37746777 1224166809 /nfs/dbraw/zinc/16/68/09/1224166809.db2.gz QKDCOVYRNTVAJQ-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN CCCNS(=O)(=O)c1cn[nH]c1 37744513 1224167061 /nfs/dbraw/zinc/16/70/61/1224167061.db2.gz SJHOUXMODTWZLI-UHFFFAOYSA-N 0 0 189.240 0.098 10 0 ACAERN CC(C)COC(=O)N(C)CCO 37863442 1224167757 /nfs/dbraw/zinc/16/77/57/1224167757.db2.gz WFFAYHMLBDJNAP-UHFFFAOYSA-N 0 0 175.228 0.703 10 0 ACAERN Cc1n[nH]c(C)c1C(=O)N(C)CCO 37841319 1224167768 /nfs/dbraw/zinc/16/77/68/1224167768.db2.gz PSXYGWSYUDVLNL-UHFFFAOYSA-N 0 0 197.238 0.091 10 0 ACAERN C=CC(=O)N(C)Cc1nccn1C 37833832 1224167786 /nfs/dbraw/zinc/16/77/86/1224167786.db2.gz CVUKCIBWRNYXFD-UHFFFAOYSA-N 0 0 179.223 0.565 10 0 ACAERN C=CC(=O)N(CCC)CC(=O)OC 37831537 1224167879 /nfs/dbraw/zinc/16/78/79/1224167879.db2.gz GQVKJPROLZFWKT-UHFFFAOYSA-N 0 0 185.223 0.584 10 0 ACAERN CN(CCO)C(=O)Cc1ccccn1 37898462 1224168350 /nfs/dbraw/zinc/16/83/50/1224168350.db2.gz HVLUTVHQOZTLOX-UHFFFAOYSA-N 0 0 194.234 0.075 10 0 ACAERN CCCCNC(=O)N(C)CCO 37898563 1224168412 /nfs/dbraw/zinc/16/84/12/1224168412.db2.gz FAMGZCABHZBYIT-UHFFFAOYSA-N 0 0 174.244 0.420 10 0 ACAERN CCCNC(=O)N1CCC[C@H]1CO 42434393 1224168981 /nfs/dbraw/zinc/16/89/81/1224168981.db2.gz ALWXCVQHISVBLW-QMMMGPOBSA-N 0 0 186.255 0.563 10 0 ACAERN COC(=O)Cc1ccc(CCO)cc1 44382210 1224169241 /nfs/dbraw/zinc/16/92/41/1224169241.db2.gz VSMNIGUSIJEJSD-UHFFFAOYSA-N 0 0 194.230 0.937 10 0 ACAERN OCCCOC[C@H]1CCCCO1 62462512 1224171486 /nfs/dbraw/zinc/17/14/86/1224171486.db2.gz SDNZPVYKQKDJNA-SECBINFHSA-N 0 0 174.240 0.955 10 0 ACAERN OCCCOC[C@@H]1CCCO1 62462203 1224171780 /nfs/dbraw/zinc/17/17/80/1224171780.db2.gz XYRPHOCPCLNWMM-QMMMGPOBSA-N 0 0 160.213 0.564 10 0 ACAERN OCCCOC[C@H]1CCCO1 62462199 1224171790 /nfs/dbraw/zinc/17/17/90/1224171790.db2.gz XYRPHOCPCLNWMM-MRVPVSSYSA-N 0 0 160.213 0.564 10 0 ACAERN CC(C)OCCOCCCO 62462575 1224171838 /nfs/dbraw/zinc/17/18/38/1224171838.db2.gz AIHFEVPEICKBNZ-UHFFFAOYSA-N 0 0 162.229 0.810 10 0 ACAERN OCCCOC[C@@H]1CCCCO1 62462508 1224171848 /nfs/dbraw/zinc/17/18/48/1224171848.db2.gz SDNZPVYKQKDJNA-VIFPVBQESA-N 0 0 174.240 0.955 10 0 ACAERN CCCC(=O)NOCCOC 62577841 1224172917 /nfs/dbraw/zinc/17/29/17/1224172917.db2.gz FZDGDYBEJRQIRY-UHFFFAOYSA-N 0 0 161.201 0.481 10 0 ACAERN CC(C)COC(=O)N1CC(O)C1 62809458 1224173018 /nfs/dbraw/zinc/17/30/18/1224173018.db2.gz KHEUBHIGHABXQE-UHFFFAOYSA-N 0 0 173.212 0.456 10 0 ACAERN CCCCNC(=O)N1CC(O)C1 62809460 1224173057 /nfs/dbraw/zinc/17/30/57/1224173057.db2.gz PORHFUIXRWKKBB-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN COC[C@@H](O)CNCC(F)(F)F 68891492 1224174018 /nfs/dbraw/zinc/17/40/18/1224174018.db2.gz YRXMKBLQIXQOSO-YFKPBYRVSA-N 0 0 187.161 0.146 10 0 ACAERN Cc1cccnc1N1CCNCC1=O 71788849 525534398 /nfs/dbraw/zinc/53/43/98/525534398.db2.gz PGMGCSATLOUFFI-UHFFFAOYSA-N 0 0 191.234 0.326 10 0 ACAERN C[C@H](O)[C@H](C)n1cnccc1=O 82599278 1224177607 /nfs/dbraw/zinc/17/76/07/1224177607.db2.gz REWDJPBCHSAAQD-BQBZGAKWSA-N 0 0 168.196 0.185 10 0 ACAERN Cc1nc2cc(CC(N)=O)ccc2[nH]1 82588275 1224178032 /nfs/dbraw/zinc/17/80/32/1224178032.db2.gz CUXFDEDAMQHNGW-UHFFFAOYSA-N 0 0 189.218 0.899 10 0 ACAERN C[C@@H](O)[C@@H](C)n1cnccc1=O 82599276 1224178041 /nfs/dbraw/zinc/17/80/41/1224178041.db2.gz REWDJPBCHSAAQD-RNFRBKRXSA-N 0 0 168.196 0.185 10 0 ACAERN C[C@@H]([C@@H](C)O)n1cnccc1=O 82599274 1224178083 /nfs/dbraw/zinc/17/80/83/1224178083.db2.gz REWDJPBCHSAAQD-NKWVEPMBSA-N 0 0 168.196 0.185 10 0 ACAERN C[C@H](O)[C@@H](C)n1cnccc1=O 82599280 1224178297 /nfs/dbraw/zinc/17/82/97/1224178297.db2.gz REWDJPBCHSAAQD-RQJHMYQMSA-N 0 0 168.196 0.185 10 0 ACAERN Cn1ccc(Nc2cnccn2)n1 86781163 1224179332 /nfs/dbraw/zinc/17/93/32/1224179332.db2.gz ISXDTPBCMPYWMV-UHFFFAOYSA-N 0 0 175.195 0.954 10 0 ACAERN Cn1ccc(Nc2cccnn2)n1 86781226 1224179531 /nfs/dbraw/zinc/17/95/31/1224179531.db2.gz JETQJEZXWWCVTQ-UHFFFAOYSA-N 0 0 175.195 0.954 10 0 ACAERN Cn1ccc(Nc2nccn2C)n1 86781134 1224179607 /nfs/dbraw/zinc/17/96/07/1224179607.db2.gz SXDGSWSVWPNCSU-UHFFFAOYSA-N 0 0 177.211 0.897 10 0 ACAERN Cn1ccc(Nc2ccncn2)n1 86781223 1224179642 /nfs/dbraw/zinc/17/96/42/1224179642.db2.gz KTLLJCYFOCORSE-UHFFFAOYSA-N 0 0 175.195 0.954 10 0 ACAERN CCOC[C@H](O)CNc1ccn(C)n1 86780172 1224179811 /nfs/dbraw/zinc/17/98/11/1224179811.db2.gz ZJPHCMYGVPLQOI-MRVPVSSYSA-N 0 0 199.254 0.229 10 0 ACAERN CCOC[C@@H](O)CNc1ccn(C)n1 86780175 1224179859 /nfs/dbraw/zinc/17/98/59/1224179859.db2.gz ZJPHCMYGVPLQOI-QMMMGPOBSA-N 0 0 199.254 0.229 10 0 ACAERN Cc1csc(CN2CC(O)C2)n1 87396347 1224180512 /nfs/dbraw/zinc/18/05/12/1224180512.db2.gz UKEGXDRASGVZDO-UHFFFAOYSA-N 0 0 184.264 0.628 10 0 ACAERN Cc1nc(CN2CC(O)C2)sc1C 87396350 1224180526 /nfs/dbraw/zinc/18/05/26/1224180526.db2.gz HYKDJTNZISMPMP-UHFFFAOYSA-N 0 0 198.291 0.936 10 0 ACAERN CC(C)(CCO)Nc1cc(N)ncn1 126273956 1224183579 /nfs/dbraw/zinc/18/35/79/1224183579.db2.gz RAWQPGMNGRVNNK-UHFFFAOYSA-N 0 0 196.254 0.632 10 0 ACAERN Cn1cncc1-c1ncc[nH]1 126252631 1224183659 /nfs/dbraw/zinc/18/36/59/1224183659.db2.gz TWRSYEMHBXOQMU-UHFFFAOYSA-N 0 0 148.169 0.810 10 0 ACAERN CC(C)(CCO)Nc1ccnc(N)n1 126275856 1224183750 /nfs/dbraw/zinc/18/37/50/1224183750.db2.gz ZCBMIMWATPICFG-UHFFFAOYSA-N 0 0 196.254 0.632 10 0 ACAERN CC(C)OC(=O)N1CCC(=O)C1 143160595 1224187068 /nfs/dbraw/zinc/18/70/68/1224187068.db2.gz RYQAILZMZPLQQN-UHFFFAOYSA-N 0 0 171.196 0.806 10 0 ACAERN COC(C)(C)CNc1ncc(N)cn1 158901183 1224189970 /nfs/dbraw/zinc/18/99/70/1224189970.db2.gz KAYCXTZNURVPQG-UHFFFAOYSA-N 0 0 196.254 0.896 10 0 ACAERN CC(C)(C)ONC(=O)c1ccnnc1 158955545 1224190442 /nfs/dbraw/zinc/19/04/42/1224190442.db2.gz QFOFMQKEOPCETJ-UHFFFAOYSA-N 0 0 195.222 0.937 10 0 ACAERN COC(=O)CNc1nnc(C)c(C)n1 158949330 1224190945 /nfs/dbraw/zinc/19/09/45/1224190945.db2.gz CTKABJOHEXMISQ-UHFFFAOYSA-N 0 0 196.210 0.073 10 0 ACAERN CC(C)OCCNc1ncc(N)cn1 158890731 1224191037 /nfs/dbraw/zinc/19/10/37/1224191037.db2.gz VJJXFOSEQGVJAU-UHFFFAOYSA-N 0 0 196.254 0.896 10 0 ACAERN Cc1ccncc1-c1noc(CO)n1 164917795 1224194812 /nfs/dbraw/zinc/19/48/12/1224194812.db2.gz XLDUPXBXZIEDIE-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN Cc1ccncc1-c1noc(CN)n1 164717031 1224195366 /nfs/dbraw/zinc/19/53/66/1224195366.db2.gz OPCHPTQIUKHEEJ-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN COC(=O)[C@@H](C)OCCSC 164848674 1224195435 /nfs/dbraw/zinc/19/54/35/1224195435.db2.gz HWKMSNSLPGXJAM-ZCFIWIBFSA-N 0 0 178.253 0.928 10 0 ACAERN CCn1nccc1-c1ncc(N)cn1 164898807 1224195464 /nfs/dbraw/zinc/19/54/64/1224195464.db2.gz VGXRZWAICSJXAC-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN CCCNC(=O)NC1(CO)CCC1 164709494 1224195532 /nfs/dbraw/zinc/19/55/32/1224195532.db2.gz ZJKBRWWOORFLRD-UHFFFAOYSA-N 0 0 186.255 0.611 10 0 ACAERN C=Cc1cc2c(nn1)OCCO2 166229916 1224197516 /nfs/dbraw/zinc/19/75/16/1224197516.db2.gz RCOQBVRYXNKZGE-UHFFFAOYSA-N 0 0 164.164 0.891 10 0 ACAERN Nc1nccc(F)c1N 166443424 1224198739 /nfs/dbraw/zinc/19/87/39/1224198739.db2.gz CNYJBJWREVQUHW-UHFFFAOYSA-N 0 0 127.122 0.385 10 0 ACAERN OCC[N@@H+]1CCC[C@@H]1CF 168118251 1224199496 /nfs/dbraw/zinc/19/94/96/1224199496.db2.gz KYYUVAFYHWSWIP-SSDOTTSWSA-N 0 0 147.193 0.413 10 0 ACAERN CN(C)Cc1nccn1C 168354179 1224201362 /nfs/dbraw/zinc/20/13/62/1224201362.db2.gz FKSKZOXOLXOIQV-UHFFFAOYSA-N 0 0 139.202 0.482 10 0 ACAERN Cc1cc(NC(=O)CC2COC2)n[nH]1 170019341 1224201742 /nfs/dbraw/zinc/20/17/42/1224201742.db2.gz BYHYQXOJSWRYCT-UHFFFAOYSA-N 0 0 195.222 0.693 10 0 ACAERN CC(=O)CCC(=O)N[C@@H]1CCC[C@H]1O 170214788 1224202126 /nfs/dbraw/zinc/20/21/26/1224202126.db2.gz GXLVTHPTZAGSFW-RKDXNWHRSA-N 0 0 199.250 0.385 10 0 ACAERN OCCC[N@@H+]1CCc2ncccc2C1 196305002 1224203429 /nfs/dbraw/zinc/20/34/29/1224203429.db2.gz UYZOVSWMJJFANX-UHFFFAOYSA-N 0 0 192.262 0.822 10 0 ACAERN CC(C)Oc1nc[nH]c1C(N)=O 196286907 1224203835 /nfs/dbraw/zinc/20/38/35/1224203835.db2.gz ZAOHNIKYBKTMLP-UHFFFAOYSA-N 0 0 169.184 0.296 10 0 ACAERN Cc1cc(CN(C)C)n(C)n1 196529577 1224204399 /nfs/dbraw/zinc/20/43/99/1224204399.db2.gz IDZKVKJLBFOWTF-UHFFFAOYSA-N 0 0 153.229 0.790 10 0 ACAERN CNC(=O)c1cc2cccn2cn1 197558120 1224206032 /nfs/dbraw/zinc/20/60/32/1224206032.db2.gz HBFYJKLVGVBREM-UHFFFAOYSA-N 0 0 175.191 0.694 10 0 ACAERN CNc1c([N+](=O)[O-])cnn1C 197652886 1224206052 /nfs/dbraw/zinc/20/60/52/1224206052.db2.gz BQAFARYJVXVVIH-UHFFFAOYSA-N 0 0 156.145 0.370 10 0 ACAERN O=c1[nH]cccc1-c1cnccn1 198989845 1224206774 /nfs/dbraw/zinc/20/67/74/1224206774.db2.gz VTODMIFCMWIGMX-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN O=c1[nH]cccc1-c1ccncn1 198847857 1224206936 /nfs/dbraw/zinc/20/69/36/1224206936.db2.gz OKKROYNSTPJIBC-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN CC(=O)N(C)Cc1cnccn1 200041011 1224209385 /nfs/dbraw/zinc/20/93/85/1224209385.db2.gz PJZKPYRRMXAYMY-UHFFFAOYSA-N 0 0 165.196 0.455 10 0 ACAERN CCOC(=O)/C=C\c1cnn(C)c1 200431080 1224210657 /nfs/dbraw/zinc/21/06/57/1224210657.db2.gz CJNCRTPEAMYZER-PLNGDYQASA-N 0 0 180.207 0.996 10 0 ACAERN O=c1[nH]cccc1-c1cccnn1 201584373 1224211913 /nfs/dbraw/zinc/21/19/13/1224211913.db2.gz DASJWWKQJAXSPA-UHFFFAOYSA-N 0 0 173.175 0.832 10 0 ACAERN C[C@@H]1OCC[C@@H]1C(=O)N1CCCO1 164358572 525569583 /nfs/dbraw/zinc/56/95/83/525569583.db2.gz POERMVSVFSUJKX-YUMQZZPRSA-N 0 0 185.223 0.575 10 0 ACAERN CCCOCCNC(=O)COC 202721642 1224212987 /nfs/dbraw/zinc/21/29/87/1224212987.db2.gz SCIJJPRPLKKSJN-UHFFFAOYSA-N 0 0 175.228 0.176 10 0 ACAERN CC(C)/C=C/C(=O)NCCO 202781154 1224214444 /nfs/dbraw/zinc/21/44/44/1224214444.db2.gz XZVSHDQSAUIQGX-ONEGZZNKSA-N 0 0 157.213 0.307 10 0 ACAERN Cn1ncc2c(CC(N)=O)cccc21 213896272 1224215979 /nfs/dbraw/zinc/21/59/79/1224215979.db2.gz CPIZVMWTDGYZJP-UHFFFAOYSA-N 0 0 189.218 0.601 10 0 ACAERN O[C@H](C1CC1)C1COC1 213672416 1224216096 /nfs/dbraw/zinc/21/60/96/1224216096.db2.gz RWPMPJXGJYAYDE-SSDOTTSWSA-N 0 0 128.171 0.404 10 0 ACAERN O=C(C1CC1)C1COC1 213670547 1224216290 /nfs/dbraw/zinc/21/62/90/1224216290.db2.gz IEIDADLPPJTNLC-UHFFFAOYSA-N 0 0 126.155 0.612 10 0 ACAERN O[C@@H](C1CC1)C1COC1 213672356 1224216483 /nfs/dbraw/zinc/21/64/83/1224216483.db2.gz RWPMPJXGJYAYDE-ZETCQYMHSA-N 0 0 128.171 0.404 10 0 ACAERN Cc1c(C(=O)N2CCCO2)cnn1C 164360976 525574661 /nfs/dbraw/zinc/57/46/61/525574661.db2.gz MICOGWXLAFCVGT-UHFFFAOYSA-N 0 0 195.222 0.506 10 0 ACAERN COC[C@@H](C)NCc1nnc(C)o1 219198229 1224219123 /nfs/dbraw/zinc/21/91/23/1224219123.db2.gz RHEVPUNNTBGCID-ZCFIWIBFSA-N 0 0 185.227 0.503 10 0 ACAERN Cc1cn([C@@H]2CCC[C@H]2O)nn1 219227402 1224219567 /nfs/dbraw/zinc/21/95/67/1224219567.db2.gz AFFGEPDQYYKJMM-HTQZYQBOSA-N 0 0 167.212 0.672 10 0 ACAERN COC[C@H](C)NCc1nnc(C)o1 219198315 1224219669 /nfs/dbraw/zinc/21/96/69/1224219669.db2.gz RHEVPUNNTBGCID-LURJTMIESA-N 0 0 185.227 0.503 10 0 ACAERN NOCc1nc(-c2ccccn2)no1 219165634 1224219715 /nfs/dbraw/zinc/21/97/15/1224219715.db2.gz DIDPONHOAGDQTR-UHFFFAOYSA-N 0 0 192.178 0.522 10 0 ACAERN NOCc1nc(-c2ccncc2)no1 219165836 1224219813 /nfs/dbraw/zinc/21/98/13/1224219813.db2.gz SWZQLDMDKSXLFI-UHFFFAOYSA-N 0 0 192.178 0.522 10 0 ACAERN NOCc1nc(-c2cccnc2)no1 219165741 1224220099 /nfs/dbraw/zinc/22/00/99/1224220099.db2.gz ATQMJEIMBHJELC-UHFFFAOYSA-N 0 0 192.178 0.522 10 0 ACAERN C=Cn1nccc1N 219136817 1224220603 /nfs/dbraw/zinc/22/06/03/1224220603.db2.gz ORKCIYAHHUUPFR-UHFFFAOYSA-N 0 0 109.132 0.566 10 0 ACAERN CC(=O)CNc1ccc(N)cn1 220322025 1224223873 /nfs/dbraw/zinc/22/38/73/1224223873.db2.gz CMPPULRLGLTWAO-UHFFFAOYSA-N 0 0 165.196 0.665 10 0 ACAERN C#CCNc1ncnc(Cl)n1 220486149 1224224882 /nfs/dbraw/zinc/22/48/82/1224224882.db2.gz BJQYDPXJAMLCJN-UHFFFAOYSA-N 0 0 168.587 0.570 10 0 ACAERN CCc1ccc(N2CC(O)C2)nc1 220603571 1224224906 /nfs/dbraw/zinc/22/49/06/1224224906.db2.gz CSRQXXFDNKBJNT-UHFFFAOYSA-N 0 0 178.235 0.825 10 0 ACAERN CCOC(=O)[C@H](C)OCCCO 220554000 1224224931 /nfs/dbraw/zinc/22/49/31/1224224931.db2.gz KDURYBZDUUUCLL-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN COC(=O)N[C@@H](CCO)C(C)C 223329216 1224226404 /nfs/dbraw/zinc/22/64/04/1224226404.db2.gz PCDJSDMTIVISSQ-ZETCQYMHSA-N 0 0 175.228 0.749 10 0 ACAERN COC(=O)N[C@H](CCO)C(C)C 223329269 1224226546 /nfs/dbraw/zinc/22/65/46/1224226546.db2.gz PCDJSDMTIVISSQ-SSDOTTSWSA-N 0 0 175.228 0.749 10 0 ACAERN Cc1nn(C)cc1CN1CC(CO)C1 227419208 1224226742 /nfs/dbraw/zinc/22/67/42/1224226742.db2.gz JBDFYOYNDRFIKR-UHFFFAOYSA-N 0 0 195.266 0.153 10 0 ACAERN COC[C@@H](O)CNc1cn(C)nc1C 227487878 1224227581 /nfs/dbraw/zinc/22/75/81/1224227581.db2.gz APKVBNVJJVWYKW-QMMMGPOBSA-N 0 0 199.254 0.148 10 0 ACAERN CC[C@@H](O)CNc1cn(C)nc1C 227487092 1224227816 /nfs/dbraw/zinc/22/78/16/1224227816.db2.gz XKGAJVWJHJTDAX-MRVPVSSYSA-N 0 0 183.255 0.911 10 0 ACAERN c1nc(CN[C@@H]2CCCOC2)no1 231782474 1224231973 /nfs/dbraw/zinc/23/19/73/1224231973.db2.gz DYRRFYKORTZFDE-SSDOTTSWSA-N 0 0 183.211 0.338 10 0 ACAERN S=C(NCc1ncon1)NC1CC1 231793371 1224232046 /nfs/dbraw/zinc/23/20/46/1224232046.db2.gz YTLWSNHOHMVPFX-UHFFFAOYSA-N 0 0 198.251 0.196 10 0 ACAERN COC[C@@H](C)NCc1ncon1 231778757 1224232073 /nfs/dbraw/zinc/23/20/73/1224232073.db2.gz JBXQJLWUUVVVIN-ZCFIWIBFSA-N 0 0 171.200 0.194 10 0 ACAERN Nc1cccnc1NCc1ncon1 231777626 1224232084 /nfs/dbraw/zinc/23/20/84/1224232084.db2.gz OFXPNXBCROUXLW-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN CCNC(=S)NCc1ncon1 231793451 1224232104 /nfs/dbraw/zinc/23/21/04/1224232104.db2.gz AZZCQXQYNONNHI-UHFFFAOYSA-N 0 0 186.240 0.054 10 0 ACAERN CCCCNC(=O)NCc1ncon1 231793902 1224232189 /nfs/dbraw/zinc/23/21/89/1224232189.db2.gz SKTXEKRIXPGJDB-UHFFFAOYSA-N 0 0 198.226 0.669 10 0 ACAERN CC[C@@H](C)NCc1ncon1 231776408 1224232482 /nfs/dbraw/zinc/23/24/82/1224232482.db2.gz HPLVLEIUUDAVCG-ZCFIWIBFSA-N 0 0 155.201 0.958 10 0 ACAERN c1nc(CN[C@H]2CCSC2)no1 231779560 1224232502 /nfs/dbraw/zinc/23/25/02/1224232502.db2.gz MEXNSKLXDAMPGL-LURJTMIESA-N 0 0 185.252 0.665 10 0 ACAERN Nc1cnc(NCc2ncon2)nc1 231777644 1224232593 /nfs/dbraw/zinc/23/25/93/1224232593.db2.gz UOIWEIBYMNLEDQ-UHFFFAOYSA-N 0 0 192.182 0.054 10 0 ACAERN Nc1ccc(NCc2ncon2)nc1 231778223 1224232653 /nfs/dbraw/zinc/23/26/53/1224232653.db2.gz FFEIMQARGMBEES-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN CC[C@H](C)NCc1ncon1 231776412 1224232929 /nfs/dbraw/zinc/23/29/29/1224232929.db2.gz HPLVLEIUUDAVCG-LURJTMIESA-N 0 0 155.201 0.958 10 0 ACAERN c1nc(CN[C@@H]2CCSC2)no1 231779556 1224232938 /nfs/dbraw/zinc/23/29/38/1224232938.db2.gz MEXNSKLXDAMPGL-ZCFIWIBFSA-N 0 0 185.252 0.665 10 0 ACAERN c1nc(CN[C@H]2CCCOC2)no1 231782476 1224232980 /nfs/dbraw/zinc/23/29/80/1224232980.db2.gz DYRRFYKORTZFDE-ZETCQYMHSA-N 0 0 183.211 0.338 10 0 ACAERN COC[C@H](C)NCc1ncon1 231778760 1224233029 /nfs/dbraw/zinc/23/30/29/1224233029.db2.gz JBXQJLWUUVVVIN-LURJTMIESA-N 0 0 171.200 0.194 10 0 ACAERN CCCNC(=O)NCC(F)(F)CO 231783919 1224233049 /nfs/dbraw/zinc/23/30/49/1224233049.db2.gz QSSJXVCTFSWHCO-UHFFFAOYSA-N 0 0 196.197 0.323 10 0 ACAERN COC(=O)N[C@H]1CCSC1=O 232700266 1224235035 /nfs/dbraw/zinc/23/50/35/1224235035.db2.gz DUKXUMKKCUCZGJ-BYPYZUCNSA-N 0 0 175.209 0.375 10 0 ACAERN CC(C)OC(=O)N1CC[C@](C)(O)C1 232682435 1224235362 /nfs/dbraw/zinc/23/53/62/1224235362.db2.gz REAWCFSZGZPVGC-VIFPVBQESA-N 0 0 187.239 0.988 10 0 ACAERN Cc1nnc(CNC[C@@H](O)C(C)C)o1 232727121 1224235411 /nfs/dbraw/zinc/23/54/11/1224235411.db2.gz CPDGEOGRWJMSGU-MRVPVSSYSA-N 0 0 199.254 0.485 10 0 ACAERN CC(C)OC(=O)NCCCCO 232684441 1224235459 /nfs/dbraw/zinc/23/54/59/1224235459.db2.gz FAZIMJGERSYDCS-UHFFFAOYSA-N 0 0 175.228 0.894 10 0 ACAERN Cc1nc(CNC[C@H](O)C(C)C)no1 232736735 1224235567 /nfs/dbraw/zinc/23/55/67/1224235567.db2.gz BJAHZXGMDBYWPT-QMMMGPOBSA-N 0 0 199.254 0.485 10 0 ACAERN CC(C)S(=O)(=O)NCCCCO 232674706 1224235581 /nfs/dbraw/zinc/23/55/81/1224235581.db2.gz QFPQMICOYPTWHX-UHFFFAOYSA-N 0 0 195.284 0.087 10 0 ACAERN CC(C)OC(=O)N1CC[C@@](C)(O)C1 232682063 1224235589 /nfs/dbraw/zinc/23/55/89/1224235589.db2.gz REAWCFSZGZPVGC-SECBINFHSA-N 0 0 187.239 0.988 10 0 ACAERN Cc1nc(CNC[C@@H](O)C(C)C)no1 232727243 1224235652 /nfs/dbraw/zinc/23/56/52/1224235652.db2.gz BJAHZXGMDBYWPT-MRVPVSSYSA-N 0 0 199.254 0.485 10 0 ACAERN CC(C)OCCOc1cc(=O)[nH]cn1 232668162 1224235869 /nfs/dbraw/zinc/23/58/69/1224235869.db2.gz YQNRVRHSNVHTMH-UHFFFAOYSA-N 0 0 198.222 0.574 10 0 ACAERN Cc1nnc(CNC[C@H](O)C(C)C)o1 232736658 1224235986 /nfs/dbraw/zinc/23/59/86/1224235986.db2.gz CPDGEOGRWJMSGU-QMMMGPOBSA-N 0 0 199.254 0.485 10 0 ACAERN NC(=O)Cc1[nH]nc2c1CCCC2 238559408 1224236666 /nfs/dbraw/zinc/23/66/66/1224236666.db2.gz GBBNGYAAHZLNOB-UHFFFAOYSA-N 0 0 179.223 0.316 10 0 ACAERN Nc1c(Nc2ccccc2)c(=O)c1=O 238580280 1224236857 /nfs/dbraw/zinc/23/68/57/1224236857.db2.gz SSFAUQRFBTYHOT-UHFFFAOYSA-N 0 0 188.186 0.608 10 0 ACAERN O=C1CN(c2cncc(Cl)n2)C1 238559685 1224237029 /nfs/dbraw/zinc/23/70/29/1224237029.db2.gz YDYUVINAVCUSKL-UHFFFAOYSA-N 0 0 183.598 0.519 10 0 ACAERN N[C@@H](CO)c1nnc(C2CCCC2)o1 238600214 1224237173 /nfs/dbraw/zinc/23/71/73/1224237173.db2.gz TYOUDEUVUOBHSB-ZETCQYMHSA-N 0 0 197.238 0.719 10 0 ACAERN N[C@@H](CO)c1nnc(C2CCC2)o1 238600184 1224237200 /nfs/dbraw/zinc/23/72/00/1224237200.db2.gz VOGFGKQWAYRHKW-LURJTMIESA-N 0 0 183.211 0.329 10 0 ACAERN NC(=O)c1nc(-c2ccccc2)no1 238559098 1224237272 /nfs/dbraw/zinc/23/72/72/1224237272.db2.gz JOGSSIFAEACBDG-UHFFFAOYSA-N 0 0 189.174 0.836 10 0 ACAERN NC(=O)Cc1cccc2c1OCC2 238560295 1224237500 /nfs/dbraw/zinc/23/75/00/1224237500.db2.gz AWNYFCGFIUIDQZ-UHFFFAOYSA-N 0 0 177.203 0.649 10 0 ACAERN NC(=O)Cc1ccc(Cl)cc1N 238558218 1224237703 /nfs/dbraw/zinc/23/77/03/1224237703.db2.gz HEAIVAXQVAHTCW-UHFFFAOYSA-N 0 0 184.626 0.950 10 0 ACAERN OCc1cnn2ccc(Cl)nc12 238729652 1224238154 /nfs/dbraw/zinc/23/81/54/1224238154.db2.gz YFAIPFKYMBBQBU-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN CC[C@@H](C)OC(=O)NCC(=O)OC 240655557 1224238487 /nfs/dbraw/zinc/23/84/87/1224238487.db2.gz AGWMXRPDIDZSMR-ZCFIWIBFSA-N 0 0 189.211 0.684 10 0 ACAERN CC[C@@H](C)OC(=O)NCCCO 240792844 1224238559 /nfs/dbraw/zinc/23/85/59/1224238559.db2.gz AYWLLNJVIWVAHV-SSDOTTSWSA-N 0 0 175.228 0.894 10 0 ACAERN O=C(Nc1cccnn1)C(F)(F)F 240738514 1224238570 /nfs/dbraw/zinc/23/85/70/1224238570.db2.gz APOCXTGLWMHYSK-UHFFFAOYSA-N 0 0 191.112 0.977 10 0 ACAERN CC[C@H](C)OC(=O)NCC(=O)OC 240655556 1224238667 /nfs/dbraw/zinc/23/86/67/1224238667.db2.gz AGWMXRPDIDZSMR-LURJTMIESA-N 0 0 189.211 0.684 10 0 ACAERN CC[C@H](C)OC(=O)NCCCO 240792846 1224238684 /nfs/dbraw/zinc/23/86/84/1224238684.db2.gz AYWLLNJVIWVAHV-ZETCQYMHSA-N 0 0 175.228 0.894 10 0 ACAERN CC(=O)N1CC(Nc2ncccn2)C1 238955466 1224238734 /nfs/dbraw/zinc/23/87/34/1224238734.db2.gz XWMHAJTWERCPSI-UHFFFAOYSA-N 0 0 192.222 0.119 10 0 ACAERN CCNC(=S)Nc1cccnn1 240797880 1224238756 /nfs/dbraw/zinc/23/87/56/1224238756.db2.gz AZVJIMZHNUDCNU-UHFFFAOYSA-N 0 0 182.252 0.783 10 0 ACAERN Nc1ccc2c(n1)NC(=O)C2 247722724 1224239498 /nfs/dbraw/zinc/23/94/98/1224239498.db2.gz BVZXGMBVKWDSGW-UHFFFAOYSA-N 0 0 149.153 0.158 10 0 ACAERN C[C@H](O)[C@H](C)N1C(=O)[C@H](C)[C@@H](C)C1=O 252632683 1224240433 /nfs/dbraw/zinc/24/04/33/1224240433.db2.gz CBFJSEHZQACLMZ-NGJRWZKOSA-N 0 0 199.250 0.397 10 0 ACAERN C[C@H](O)[C@H](C)N1C(=O)[C@@H](C)[C@H](C)C1=O 252632684 1224240451 /nfs/dbraw/zinc/24/04/51/1224240451.db2.gz CBFJSEHZQACLMZ-XAMCCFCMSA-N 0 0 199.250 0.397 10 0 ACAERN C1COC[C@@H](c2nnc(C3CC3)o2)N1 257833029 1224242053 /nfs/dbraw/zinc/24/20/53/1224242053.db2.gz JXFFFHUIUDJHEL-ZETCQYMHSA-N 0 0 195.222 0.608 10 0 ACAERN CCn1ccnc1CN(C)C 257911848 1224242729 /nfs/dbraw/zinc/24/27/29/1224242729.db2.gz PYAXGICKGUERRQ-UHFFFAOYSA-N 0 0 153.229 0.965 10 0 ACAERN CCN(C)C(=O)C1COC1 306184638 1224245452 /nfs/dbraw/zinc/24/54/52/1224245452.db2.gz LVWRXANECXEWAM-UHFFFAOYSA-N 0 0 143.186 0.111 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NC[C@@H]1CCOC1 306181599 1224245766 /nfs/dbraw/zinc/24/57/66/1224245766.db2.gz UZNNWLQSRXSGKI-CIUDSAMLSA-N 0 0 183.251 0.795 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NC[C@H]1CCOC1 306181601 1224246471 /nfs/dbraw/zinc/24/64/71/1224246471.db2.gz UZNNWLQSRXSGKI-YIZRAAEISA-N 0 0 183.251 0.795 10 0 ACAERN O=C(N[C@@H]1CCC[C@H]1O)c1ccco1 306193644 1224247427 /nfs/dbraw/zinc/24/74/27/1224247427.db2.gz CTLHGFAKXVQXGH-HTQZYQBOSA-N 0 0 195.218 0.923 10 0 ACAERN O=C(N[C@@H]1CCC[C@@H]1O)c1ccco1 306193646 1224247674 /nfs/dbraw/zinc/24/76/74/1224247674.db2.gz CTLHGFAKXVQXGH-SFYZADRCSA-N 0 0 195.218 0.923 10 0 ACAERN C[C@H]1CC[C@@H](C)[C@@H]1NS(C)(=O)=O 306354149 1224256790 /nfs/dbraw/zinc/25/67/90/1224256790.db2.gz IPJCWQZFSLPQMW-JIGDXULJSA-N 0 0 191.296 0.970 10 0 ACAERN COC(=O)Nc1cnn(C)c1C 306266729 1224249133 /nfs/dbraw/zinc/24/91/33/1224249133.db2.gz PZYGIBIEXBKYIK-UHFFFAOYSA-N 0 0 169.184 0.907 10 0 ACAERN Cc1cc(CN(C)C2COC2)no1 306264501 1224249324 /nfs/dbraw/zinc/24/93/24/1224249324.db2.gz CJMBGCSWGGRVKN-UHFFFAOYSA-N 0 0 182.223 0.814 10 0 ACAERN O=C(c1ccc[n+]([O-])c1)N1CCC1 306265859 1224249496 /nfs/dbraw/zinc/24/94/96/1224249496.db2.gz FOHXCOURTDKFGE-UHFFFAOYSA-N 0 0 178.191 0.166 10 0 ACAERN CC(C)CS(=O)(=O)N1CC(C)C1 306266171 1224249533 /nfs/dbraw/zinc/24/95/33/1224249533.db2.gz PLTNTKIUMKFNDB-UHFFFAOYSA-N 0 0 191.296 0.924 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)OC1CC1 21084824 525603881 /nfs/dbraw/zinc/60/38/81/525603881.db2.gz LYQGQPLLPLGGNX-UJURSFKZSA-N 0 0 142.154 0.479 10 0 ACAERN C[C@@H]1O[C@@H]1C(=O)OC1CC1 21084818 525604712 /nfs/dbraw/zinc/60/47/12/525604712.db2.gz LYQGQPLLPLGGNX-NJGYIYPDSA-N 0 0 142.154 0.479 10 0 ACAERN c1ncn(CO[C@@H]2CCOC2)n1 306283013 1224250960 /nfs/dbraw/zinc/25/09/60/1224250960.db2.gz AKPCUKQVXUGPLN-SSDOTTSWSA-N 0 0 169.184 0.041 10 0 ACAERN c1nocc1CN1CCCOCC1 306285587 1224251373 /nfs/dbraw/zinc/25/13/73/1224251373.db2.gz JPPPEMBLHRNVOQ-UHFFFAOYSA-N 0 0 182.223 0.897 10 0 ACAERN CC(=O)NC1(CCO)CCOCC1 306292081 1224252127 /nfs/dbraw/zinc/25/21/27/1224252127.db2.gz RYHNKSBYXITJRR-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN CC(=O)NCCc1cncc(O)c1 306291428 1224252165 /nfs/dbraw/zinc/25/21/65/1224252165.db2.gz RDKVBUGJCNVOAR-UHFFFAOYSA-N 0 0 180.207 0.466 10 0 ACAERN C=CS(=O)(=O)N1CC(C)(C)C1 306302711 1224252885 /nfs/dbraw/zinc/25/28/85/1224252885.db2.gz CJQRCORIRFUNCU-UHFFFAOYSA-N 0 0 175.253 0.802 10 0 ACAERN Cn1ccc(NC(=O)C2COC2)n1 306302951 1224252985 /nfs/dbraw/zinc/25/29/85/1224252985.db2.gz ATLJZJACFWZXIM-UHFFFAOYSA-N 0 0 181.195 0.005 10 0 ACAERN COc1cncc(NCC(C)(C)O)n1 306301735 1224253091 /nfs/dbraw/zinc/25/30/91/1224253091.db2.gz IMHFFSKSKTVBLM-UHFFFAOYSA-N 0 0 197.238 0.668 10 0 ACAERN COC[C@H](C)Nc1ccn(C)c(=O)c1 306328953 1224254314 /nfs/dbraw/zinc/25/43/14/1224254314.db2.gz YUQVZIQXCFECQS-QMMMGPOBSA-N 0 0 196.250 0.832 10 0 ACAERN O=C([C@H]1CCO1)N1C2CCC1CC2 306330437 1224254398 /nfs/dbraw/zinc/25/43/98/1224254398.db2.gz PDHXLPKVVQYKQI-AMDVSUOASA-N 0 0 181.235 0.929 10 0 ACAERN CO[C@@H](C)CNc1ccn(C)c(=O)c1 306326104 1224254587 /nfs/dbraw/zinc/25/45/87/1224254587.db2.gz WZHDZERSVVEDDQ-QMMMGPOBSA-N 0 0 196.250 0.832 10 0 ACAERN COC[C@@H](C)Nc1ccn(C)c(=O)c1 306328952 1224254830 /nfs/dbraw/zinc/25/48/30/1224254830.db2.gz YUQVZIQXCFECQS-MRVPVSSYSA-N 0 0 196.250 0.832 10 0 ACAERN O=C([C@@H]1CCO1)N1C2CCC1CC2 306330438 1224254882 /nfs/dbraw/zinc/25/48/82/1224254882.db2.gz PDHXLPKVVQYKQI-HACHORDNSA-N 0 0 181.235 0.929 10 0 ACAERN Cn1ccc(-n2cc(N)cn2)cc1=O 306328183 1224255072 /nfs/dbraw/zinc/25/50/72/1224255072.db2.gz YDROHQHZFYEHIR-UHFFFAOYSA-N 0 0 190.206 0.153 10 0 ACAERN CON(C)C(=O)[C@@]1(F)CCOC1 306344690 1224255563 /nfs/dbraw/zinc/25/55/63/1224255563.db2.gz CPMQYLDAAYVHHE-SSDOTTSWSA-N 0 0 177.175 0.135 10 0 ACAERN CON(C)C(=O)[C@]1(F)CCOC1 306344692 1224255793 /nfs/dbraw/zinc/25/57/93/1224255793.db2.gz CPMQYLDAAYVHHE-ZETCQYMHSA-N 0 0 177.175 0.135 10 0 ACAERN Cn1ccc(NCC(C)(C)O)cc1=O 306346099 1224255803 /nfs/dbraw/zinc/25/58/03/1224255803.db2.gz AHINRNGPAYDXHB-UHFFFAOYSA-N 0 0 196.250 0.568 10 0 ACAERN O=S(=O)(NC1CC1)c1ccco1 306354174 1224256673 /nfs/dbraw/zinc/25/66/73/1224256673.db2.gz IQQBVYVBFMTMEL-UHFFFAOYSA-N 0 0 187.220 0.720 10 0 ACAERN C[C@@H]1Oc2ccc(N)nc2N(C)C1=O 76779064 525610322 /nfs/dbraw/zinc/61/03/22/525610322.db2.gz LNEQAMYTWRHKNF-YFKPBYRVSA-N 0 0 193.206 0.408 10 0 ACAERN c1ncn(CO[C@H]2CCCOC2)n1 306353870 1224256252 /nfs/dbraw/zinc/25/62/52/1224256252.db2.gz GHYIEJNIHQDQCW-QMMMGPOBSA-N 0 0 183.211 0.431 10 0 ACAERN C[C@H]1CC[C@H](C)C1NS(C)(=O)=O 306354148 1224256327 /nfs/dbraw/zinc/25/63/27/1224256327.db2.gz IPJCWQZFSLPQMW-BQBZGAKWSA-N 0 0 191.296 0.970 10 0 ACAERN c1ncn(CO[C@@H]2CCCOC2)n1 306353869 1224256347 /nfs/dbraw/zinc/25/63/47/1224256347.db2.gz GHYIEJNIHQDQCW-MRVPVSSYSA-N 0 0 183.211 0.431 10 0 ACAERN C[C@@H]1CC[C@@H](C)C1NS(C)(=O)=O 306354150 1224256752 /nfs/dbraw/zinc/25/67/52/1224256752.db2.gz IPJCWQZFSLPQMW-RNFRBKRXSA-N 0 0 191.296 0.970 10 0 ACAERN CC(=O)NOCc1ccnc(C)n1 306354172 1224256915 /nfs/dbraw/zinc/25/69/15/1224256915.db2.gz IQPFWLWRZMLNDE-UHFFFAOYSA-N 0 0 181.195 0.353 10 0 ACAERN C=CS(=O)(=O)N1CCC[C@H]1C 306431861 1224258054 /nfs/dbraw/zinc/25/80/54/1224258054.db2.gz WXHAVQYSHLUKFS-SSDOTTSWSA-N 0 0 175.253 0.944 10 0 ACAERN C=CS(=O)(=O)N1CCC[C@@H]1C 306431862 1224258288 /nfs/dbraw/zinc/25/82/88/1224258288.db2.gz WXHAVQYSHLUKFS-ZETCQYMHSA-N 0 0 175.253 0.944 10 0 ACAERN OC[C@@H]1CCN(Cc2cocn2)C1 306427778 1224258767 /nfs/dbraw/zinc/25/87/67/1224258767.db2.gz LLNMZVVJIQSTMC-MRVPVSSYSA-N 0 0 182.223 0.489 10 0 ACAERN Cn1cc(CN2CCCCO2)cn1 306437723 1224259102 /nfs/dbraw/zinc/25/91/02/1224259102.db2.gz JTEBNUMMGDXFRA-UHFFFAOYSA-N 0 0 181.239 0.948 10 0 ACAERN O=C(Nc1ncccn1)C1COC1 306438869 1224260055 /nfs/dbraw/zinc/26/00/55/1224260055.db2.gz GQUFRZAZAPUREN-UHFFFAOYSA-N 0 0 179.179 0.062 10 0 ACAERN CS(=O)(=O)N1CC2CCC1CC2 306437419 1224260146 /nfs/dbraw/zinc/26/01/46/1224260146.db2.gz FCZBHMGFBVTNGW-UHFFFAOYSA-N 0 0 189.280 0.820 10 0 ACAERN O=C(N[C@@H]1C[C@@H]1C1CC1)C1COC1 306527119 1224263525 /nfs/dbraw/zinc/26/35/25/1224263525.db2.gz WMYVUOXDTXKWBQ-RKDXNWHRSA-N 0 0 181.235 0.548 10 0 ACAERN O=C(N[C@@H]1C[C@H]1C1CC1)C1COC1 306527117 1224263662 /nfs/dbraw/zinc/26/36/62/1224263662.db2.gz WMYVUOXDTXKWBQ-DTWKUNHWSA-N 0 0 181.235 0.548 10 0 ACAERN O=C(N[C@H]1C[C@H]1C1CC1)C1COC1 306527118 1224263939 /nfs/dbraw/zinc/26/39/39/1224263939.db2.gz WMYVUOXDTXKWBQ-IUCAKERBSA-N 0 0 181.235 0.548 10 0 ACAERN O=C(N[C@H]1C[C@@H]1C1CC1)C1COC1 306527116 1224264352 /nfs/dbraw/zinc/26/43/52/1224264352.db2.gz WMYVUOXDTXKWBQ-BDAKNGLRSA-N 0 0 181.235 0.548 10 0 ACAERN COc1nn(C)cc1NCC(C)(C)O 306526029 1224264378 /nfs/dbraw/zinc/26/43/78/1224264378.db2.gz SIFMTGHIKYOQEJ-UHFFFAOYSA-N 0 0 199.254 0.612 10 0 ACAERN CCOCC(=O)Nc1c[nH]cn1 306527868 1224265270 /nfs/dbraw/zinc/26/52/70/1224265270.db2.gz ZAJOUZWQAZSIPR-UHFFFAOYSA-N 0 0 169.184 0.385 10 0 ACAERN CC(=O)N1CCN(CCF)[C@@H](C)C1 306535681 1224265825 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/nfs/dbraw/zinc/34/70/45/1224347045.db2.gz ITLRCZPQRREUHJ-UHFFFAOYSA-N 0 0 191.112 0.977 10 0 ACAERN C[C@H]1CN(S(=O)(=O)N(C)C)[C@@H]1C 606265027 1224347064 /nfs/dbraw/zinc/34/70/64/1224347064.db2.gz MMNGEUIMKHWQJS-NKWVEPMBSA-N 0 0 192.284 0.133 10 0 ACAERN CC1CC(CNc2ncnc(N)n2)C1 606265854 1224347189 /nfs/dbraw/zinc/34/71/89/1224347189.db2.gz CLBAQDYFIUMPPB-UHFFFAOYSA-N 0 0 193.254 0.334 10 0 ACAERN C[C@H]1[C@H](C)CN1S(=O)(=O)N(C)C 606265029 1224347332 /nfs/dbraw/zinc/34/73/32/1224347332.db2.gz MMNGEUIMKHWQJS-RQJHMYQMSA-N 0 0 192.284 0.133 10 0 ACAERN Cc1nc(C(=O)Nc2cc[nH]n2)no1 606264941 1224347491 /nfs/dbraw/zinc/34/74/91/1224347491.db2.gz ZUEYTLDUXIJBBU-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)C1CC1 161326640 525697220 /nfs/dbraw/zinc/69/72/20/525697220.db2.gz QRFBPOQREHHFFO-LURJTMIESA-N 0 0 171.240 0.672 10 0 ACAERN CC(C)NC(=S)NC1CSC1 606264360 1224347591 /nfs/dbraw/zinc/34/75/91/1224347591.db2.gz ZCJVFGQKGAQPMS-UHFFFAOYSA-N 0 0 190.337 0.974 10 0 ACAERN C[C@H]1CN(S(=O)(=O)N(C)C)[C@H]1C 606265026 1224347733 /nfs/dbraw/zinc/34/77/33/1224347733.db2.gz MMNGEUIMKHWQJS-BQBZGAKWSA-N 0 0 192.284 0.133 10 0 ACAERN Cc1cc(-c2noc(CO)n2)ccn1 606263977 1224347741 /nfs/dbraw/zinc/34/77/41/1224347741.db2.gz GEQDSPVGKDFMTH-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN CC(=O)c1cccc(N2CC(O)C2)n1 606264516 1224347857 /nfs/dbraw/zinc/34/78/57/1224347857.db2.gz ZOUXUNDYRVVWGV-UHFFFAOYSA-N 0 0 192.218 0.465 10 0 ACAERN CCS(=O)(=O)Nc1cnsc1 606265501 1224347933 /nfs/dbraw/zinc/34/79/33/1224347933.db2.gz GZWXUIKLTZGMQC-UHFFFAOYSA-N 0 0 192.265 0.905 10 0 ACAERN NCc1ncn(-c2ccncc2F)n1 606264877 1224347967 /nfs/dbraw/zinc/34/79/67/1224347967.db2.gz JQRCDHDIDWTAJK-UHFFFAOYSA-N 0 0 193.185 0.260 10 0 ACAERN C[C@@H]1CN(S(=O)(=O)N(C)C)[C@@H]1C 606265028 1224348174 /nfs/dbraw/zinc/34/81/74/1224348174.db2.gz MMNGEUIMKHWQJS-RNFRBKRXSA-N 0 0 192.284 0.133 10 0 ACAERN Cc1cc(CN2CCC(=O)C2)nn1C 606266650 1224348538 /nfs/dbraw/zinc/34/85/38/1224348538.db2.gz SEAHBAHGOZSYPO-UHFFFAOYSA-N 0 0 193.250 0.503 10 0 ACAERN Cc1c(CN2CCC(=O)C2)cnn1C 606266872 1224348849 /nfs/dbraw/zinc/34/88/49/1224348849.db2.gz ZWJSZYBRCMTQGJ-UHFFFAOYSA-N 0 0 193.250 0.503 10 0 ACAERN Cc1cc(C)nc(CN2CC(O)C2)n1 606266827 1224348978 /nfs/dbraw/zinc/34/89/78/1224348978.db2.gz YMZOSSXYGPSAHO-UHFFFAOYSA-N 0 0 193.250 0.270 10 0 ACAERN CO[C@H]1CCN(C(=O)C2(OC)CC2)C1 648809625 1224349439 /nfs/dbraw/zinc/34/94/39/1224349439.db2.gz RAXVMJAEZYBBSC-QMMMGPOBSA-N 0 0 199.250 0.413 10 0 ACAERN C/C=C/C=C\C(=O)N[C@@H]1[C@H]2COC[C@H]21 794228119 1224355087 /nfs/dbraw/zinc/35/50/87/1224355087.db2.gz RUVBKOSFTCCWNR-DQVYMLLHSA-N 0 0 193.246 0.880 10 0 ACAERN O=C(/C=C/C1CC1)N[C@@H]1[C@H]2COC[C@H]21 794228375 1224355271 /nfs/dbraw/zinc/35/52/71/1224355271.db2.gz ZSLCFKJXNQXWIV-OEUQMXQUSA-N 0 0 193.246 0.714 10 0 ACAERN C/C=C/C=C/C(=O)N[C@@H]1[C@H]2COC[C@H]21 794228120 1224355318 /nfs/dbraw/zinc/35/53/18/1224355318.db2.gz RUVBKOSFTCCWNR-RHDPRZNLSA-N 0 0 193.246 0.880 10 0 ACAERN O=C(/C=C\C1CC1)N[C@@H]1[C@H]2COC[C@H]21 794228376 1224355402 /nfs/dbraw/zinc/35/54/02/1224355402.db2.gz ZSLCFKJXNQXWIV-RWMRXOHLSA-N 0 0 193.246 0.714 10 0 ACAERN Cc1cnc(C(=O)NN2CCCC2)o1 813818540 1224356851 /nfs/dbraw/zinc/35/68/51/1224356851.db2.gz VDSKYLDZYRAAFB-UHFFFAOYSA-N 0 0 195.222 0.724 10 0 ACAERN C=C=CCNC(=O)COC 816699248 1224357280 /nfs/dbraw/zinc/35/72/80/1224357280.db2.gz FKNLHDKLNMVGQD-UHFFFAOYSA-N 0 0 141.170 0.090 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NN1CN=NC1=O 827713447 1224358662 /nfs/dbraw/zinc/35/86/62/1224358662.db2.gz GFHLKXMODXJCMN-PHDIDXHHSA-N 0 0 196.210 0.100 10 0 ACAERN O=C(NN1CCCC1)C1=CCCCO1 839798205 1224359404 /nfs/dbraw/zinc/35/94/04/1224359404.db2.gz STKMEFDGVXLHNR-UHFFFAOYSA-N 0 0 196.250 0.808 10 0 ACAERN CCO/C=C\C(=O)N1CCC1 847299714 1224359959 /nfs/dbraw/zinc/35/99/59/1224359959.db2.gz GVALAUSIHCHRPT-DAXSKMNVSA-N 0 0 155.197 0.769 10 0 ACAERN CCO/C=C/C(=O)N1CCC1 847299715 1224360017 /nfs/dbraw/zinc/36/00/17/1224360017.db2.gz GVALAUSIHCHRPT-QPJJXVBHSA-N 0 0 155.197 0.769 10 0 ACAERN CCC(=O)Cn1cncc(OC)c1=O 918502734 1224363401 /nfs/dbraw/zinc/36/34/01/1224363401.db2.gz OJRAKERJCDNBDS-UHFFFAOYSA-N 0 0 196.206 0.231 10 0 ACAERN COc1cncn(CC[C@@H](C)O)c1=O 918512791 1224363458 /nfs/dbraw/zinc/36/34/58/1224363458.db2.gz OBIOMRCQFONPPE-SSDOTTSWSA-N 0 0 198.222 0.023 10 0 ACAERN COc1cncn(CCCF)c1=O 918511376 1224363647 /nfs/dbraw/zinc/36/36/47/1224363647.db2.gz GWBGVYMQCVVHQG-UHFFFAOYSA-N 0 0 186.186 0.612 10 0 ACAERN COCCCn1cncc(OC)c1=O 918511774 1224363682 /nfs/dbraw/zinc/36/36/82/1224363682.db2.gz JMUVNMUXZPUGOS-UHFFFAOYSA-N 0 0 198.222 0.288 10 0 ACAERN COc1cncn(CC[C@H](C)O)c1=O 918512793 1224363748 /nfs/dbraw/zinc/36/37/48/1224363748.db2.gz OBIOMRCQFONPPE-ZETCQYMHSA-N 0 0 198.222 0.023 10 0 ACAERN O=C(NCC1OCCO1)C1CC=CC1 1146703401 1224368358 /nfs/dbraw/zinc/36/83/58/1224368358.db2.gz PFMBYZUVMXXHDG-UHFFFAOYSA-N 0 0 197.234 0.442 10 0 ACAERN O=C(NC[C@@H](O)CF)C1CC=CC1 1146703890 1224368791 /nfs/dbraw/zinc/36/87/91/1224368791.db2.gz HGINOACNRKLRQA-QMMMGPOBSA-N 0 0 187.214 0.399 10 0 ACAERN NOCCNC(=O)CC1=CCCCC1 1146748279 1224368829 /nfs/dbraw/zinc/36/88/29/1224368829.db2.gz QLOLJGPBZYHLQT-UHFFFAOYSA-N 0 0 198.266 0.883 10 0 ACAERN O=C(NC[C@H](O)CF)C1CC=CC1 1146703888 1224369114 /nfs/dbraw/zinc/36/91/14/1224369114.db2.gz HGINOACNRKLRQA-MRVPVSSYSA-N 0 0 187.214 0.399 10 0 ACAERN C=C/C=C/CC(=O)N(C)CCCO 1155309267 1224370045 /nfs/dbraw/zinc/37/00/45/1224370045.db2.gz HZHZQKXHZDOBJN-SNAWJCMRSA-N 0 0 183.251 0.960 10 0 ACAERN C=C/C=C\CC(=O)N(C)CCCO 1155309266 1224370380 /nfs/dbraw/zinc/37/03/80/1224370380.db2.gz HZHZQKXHZDOBJN-PLNGDYQASA-N 0 0 183.251 0.960 10 0 ACAERN CCOc1cncc(=NOCC[NH3+])[n-]1 1156285005 1224371792 /nfs/dbraw/zinc/37/17/92/1224371792.db2.gz BRPYIDQNQAZFGM-UHFFFAOYSA-N 0 0 198.226 0.178 10 0 ACAERN [NH3+]CCON=c1ncc(Cl)c[n-]1 1156286065 1224373111 /nfs/dbraw/zinc/37/31/11/1224373111.db2.gz WYBYVZOPDJZVGP-UHFFFAOYSA-N 0 0 188.618 0.432 10 0 ACAERN [NH3+]CCON=c1cncc(Cl)[n-]1 1156286010 1224373382 /nfs/dbraw/zinc/37/33/82/1224373382.db2.gz UTGJOWYVQJETSE-UHFFFAOYSA-N 0 0 188.618 0.432 10 0 ACAERN CCOc1cc[n-]c(=NOCC[NH3+])n1 1156291766 1224373396 /nfs/dbraw/zinc/37/33/96/1224373396.db2.gz LDJXEKYFLBXAMN-UHFFFAOYSA-N 0 0 198.226 0.178 10 0 ACAERN COc1cc(C)[n-]c(=NOCC[NH3+])n1 1156291804 1224373543 /nfs/dbraw/zinc/37/35/43/1224373543.db2.gz NDYSNHULYNBTMJ-UHFFFAOYSA-N 0 0 198.226 0.096 10 0 ACAERN CC(C)C(=O)N[C@H](CO)C(F)(F)F 1179890577 1224382979 /nfs/dbraw/zinc/38/29/79/1224382979.db2.gz FTOQMFIFIYWUSS-RXMQYKEDSA-N 0 0 199.172 0.682 10 0 ACAERN C[C@H]1C[N@H+](Cc2cnoc2)C[C@@H]1O 1205678343 1224395177 /nfs/dbraw/zinc/39/51/77/1224395177.db2.gz XZZAASWEJSPTFZ-CBAPKCEASA-N 0 0 182.223 0.487 10 0 ACAERN C[C@@H](O)C(C)(C)NC(=O)C1CC1 161326757 525742445 /nfs/dbraw/zinc/74/24/45/525742445.db2.gz QRFBPOQREHHFFO-ZCFIWIBFSA-N 0 0 171.240 0.672 10 0 ACAERN CN(Cc1cnoc1)C1(C)COC1 1205703470 1224395984 /nfs/dbraw/zinc/39/59/84/1224395984.db2.gz BWGFCUPNVRHDOW-UHFFFAOYSA-N 0 0 182.223 0.895 10 0 ACAERN c1nocc1CN1C[C@@H]2C[C@H](C1)O2 1205704330 1224397410 /nfs/dbraw/zinc/39/74/10/1224397410.db2.gz XMBLLNRLFKNWFL-DTORHVGOSA-N 0 0 180.207 0.648 10 0 ACAERN C[C@H](O)CN1CC(F)C1 1251953429 1224420074 /nfs/dbraw/zinc/42/00/74/1224420074.db2.gz OHSRUFIXZDQKAH-YFKPBYRVSA-N 0 0 133.166 0.021 10 0 ACAERN C[C@H](O)CN1Cc2cncnc2C1 1251953439 1224420378 /nfs/dbraw/zinc/42/03/78/1224420378.db2.gz PDEKMJJHFHZOJJ-ZETCQYMHSA-N 0 0 179.223 0.173 10 0 ACAERN C[C@H](O)CN1CC(F)(F)C1 1251953489 1224420693 /nfs/dbraw/zinc/42/06/93/1224420693.db2.gz XUQPYFWRBABRFZ-YFKPBYRVSA-N 0 0 151.156 0.318 10 0 ACAERN C[C@H](O)CN1CC(F)(C2CC2)C1 1251953477 1224420844 /nfs/dbraw/zinc/42/08/44/1224420844.db2.gz VLSYTZYNXUMUFP-ZETCQYMHSA-N 0 0 173.231 0.801 10 0 ACAERN C[C@H](O)CNc1cnnc(Cl)c1 1251954278 1224420895 /nfs/dbraw/zinc/42/08/95/1224420895.db2.gz FZPWTIFALJDUTD-YFKPBYRVSA-N 0 0 187.630 0.923 10 0 ACAERN CO[C@H](CNC(C)=O)[C@H]1CCOC1 1261779657 1224427020 /nfs/dbraw/zinc/42/70/20/1224427020.db2.gz TUXJNILWWCZQNP-DTWKUNHWSA-N 0 0 187.239 0.174 10 0 ACAERN CO[C@H](CNC(C)=O)[C@@H]1CCOC1 1261779659 1224427139 /nfs/dbraw/zinc/42/71/39/1224427139.db2.gz TUXJNILWWCZQNP-RKDXNWHRSA-N 0 0 187.239 0.174 10 0 ACAERN COCC(=O)N1CC[C@]12CCOC2 1261777957 1224427159 /nfs/dbraw/zinc/42/71/59/1224427159.db2.gz SKBXNAFDWDKVKH-SECBINFHSA-N 0 0 185.223 0.024 10 0 ACAERN COCC(=O)N1CC[C@@]12CCOC2 1261777958 1224427241 /nfs/dbraw/zinc/42/72/41/1224427241.db2.gz SKBXNAFDWDKVKH-VIFPVBQESA-N 0 0 185.223 0.024 10 0 ACAERN CO[C@@H](CNC(C)=O)[C@@H]1CCOC1 1261779656 1224427273 /nfs/dbraw/zinc/42/72/73/1224427273.db2.gz TUXJNILWWCZQNP-BDAKNGLRSA-N 0 0 187.239 0.174 10 0 ACAERN CO[C@@H](CNC(C)=O)[C@H]1CCOC1 1261779658 1224427282 /nfs/dbraw/zinc/42/72/82/1224427282.db2.gz TUXJNILWWCZQNP-IUCAKERBSA-N 0 0 187.239 0.174 10 0 ACAERN C=C=CCNC(=O)N[C@@H]1CCCOC1 1263727312 1224429161 /nfs/dbraw/zinc/42/91/61/1224429161.db2.gz JSJSJZJWQCJLRJ-SECBINFHSA-N 0 0 196.250 0.806 10 0 ACAERN C=C=CCNC(=O)N[C@H]1CCCOC1 1263727313 1224429520 /nfs/dbraw/zinc/42/95/20/1224429520.db2.gz JSJSJZJWQCJLRJ-VIFPVBQESA-N 0 0 196.250 0.806 10 0 ACAERN CC(=O)NC[C@@]1(C)CCN(C(C)=O)C1 1299576802 1224430697 /nfs/dbraw/zinc/43/06/97/1224430697.db2.gz CSPCJBWLWCUXCX-SNVBAGLBSA-N 0 0 198.266 0.381 10 0 ACAERN CCCONC(=O)c1[nH]ncc1F 1299906950 1224430781 /nfs/dbraw/zinc/43/07/81/1224430781.db2.gz FOSWWKXFDZOJTR-UHFFFAOYSA-N 0 0 187.174 0.620 10 0 ACAERN C[C@@H](O)C(=O)N[C@@H]1C[C@H]1[C@@H]1CCCO1 1300079305 1224430821 /nfs/dbraw/zinc/43/08/21/1224430821.db2.gz AGYSJFLVZPFBHX-BGZDPUMWSA-N 0 0 199.250 0.051 10 0 ACAERN CC(=O)NC[C@]1(C)CCN(C(C)=O)C1 1299576800 1224431029 /nfs/dbraw/zinc/43/10/29/1224431029.db2.gz CSPCJBWLWCUXCX-JTQLQIEISA-N 0 0 198.266 0.381 10 0 ACAERN CON=C(N)COC[C@@H]1CCOC1 1326491676 1224433112 /nfs/dbraw/zinc/43/31/12/1224433112.db2.gz QYSNRMQFSYRYGD-SSDOTTSWSA-N 0 0 188.227 0.168 10 0 ACAERN Cc1ccc([C@@H](O)C(N)=O)cc1F 82503826 525777765 /nfs/dbraw/zinc/77/77/65/525777765.db2.gz KJTYFXBYMIENBO-MRVPVSSYSA-N 0 0 183.182 0.653 10 0 ACAERN CON=C(N)COC[C@H]1CCOC1 1326491677 1224433904 /nfs/dbraw/zinc/43/39/04/1224433904.db2.gz QYSNRMQFSYRYGD-ZETCQYMHSA-N 0 0 188.227 0.168 10 0 ACAERN CO[C@H](Cn1cncn1)[C@H]1CCOC1 1327713532 1224436223 /nfs/dbraw/zinc/43/62/23/1224436223.db2.gz CXWWJOSFXPBSKD-DTWKUNHWSA-N 0 0 197.238 0.330 10 0 ACAERN CO[C@H](Cn1cncn1)[C@@H]1CCOC1 1327713536 1224436402 /nfs/dbraw/zinc/43/64/02/1224436402.db2.gz CXWWJOSFXPBSKD-RKDXNWHRSA-N 0 0 197.238 0.330 10 0 ACAERN Cc1ncc(C)c(NCCO)n1 1327707473 1224436415 /nfs/dbraw/zinc/43/64/15/1224436415.db2.gz QNBXLBBPIUWYSL-UHFFFAOYSA-N 0 0 167.212 0.498 10 0 ACAERN CO[C@@H](Cn1cncn1)[C@H]1CCOC1 1327713534 1224436509 /nfs/dbraw/zinc/43/65/09/1224436509.db2.gz CXWWJOSFXPBSKD-IUCAKERBSA-N 0 0 197.238 0.330 10 0 ACAERN CO[C@@H](Cn1cncn1)[C@@H]1CCOC1 1327713529 1224436688 /nfs/dbraw/zinc/43/66/88/1224436688.db2.gz CXWWJOSFXPBSKD-BDAKNGLRSA-N 0 0 197.238 0.330 10 0 ACAERN C[C@H]1COCC[C@H]1c1noc(CN)n1 1328044395 1224437013 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C/C=C(/C)COC(=O)c1nnn(C)n1 1346437215 1224465249 /nfs/dbraw/zinc/46/52/49/1224465249.db2.gz OHUQPASPZFZUQL-XQRVVYSFSA-N 0 0 196.210 0.333 10 0 ACAERN CCN1C[C@@H](CN(C)OC)OC1=O 1346423388 1224465687 /nfs/dbraw/zinc/46/56/87/1224465687.db2.gz NDMNSYHTJNPQJL-SSDOTTSWSA-N 0 0 188.227 0.320 10 0 ACAERN CCC(=O)OC[C@H]1COC(=O)C1 1346404661 1224465759 /nfs/dbraw/zinc/46/57/59/1224465759.db2.gz WORGAYLHGNOOME-LURJTMIESA-N 0 0 172.180 0.503 10 0 ACAERN CCN1C[C@H](CN(C)OC)OC1=O 1346423418 1224465802 /nfs/dbraw/zinc/46/58/02/1224465802.db2.gz NDMNSYHTJNPQJL-ZETCQYMHSA-N 0 0 188.227 0.320 10 0 ACAERN CCC(=O)OC[C@@H]1COC(=O)C1 1346404745 1224465809 /nfs/dbraw/zinc/46/58/09/1224465809.db2.gz WORGAYLHGNOOME-ZCFIWIBFSA-N 0 0 172.180 0.503 10 0 ACAERN C/C=C(\C)COC(=O)c1nnn(C)n1 1346437214 1224465858 /nfs/dbraw/zinc/46/58/58/1224465858.db2.gz OHUQPASPZFZUQL-GQCTYLIASA-N 0 0 196.210 0.333 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)N[C@H]1CCOC1=O 1346450354 1224466781 /nfs/dbraw/zinc/46/67/81/1224466781.db2.gz ONOSPTBNJQJRJV-DSYKOEDSSA-N 0 0 198.222 0.010 10 0 ACAERN C[C@@H](C(=O)N1CCOC1)n1ccnc1 1347795310 1224467789 /nfs/dbraw/zinc/46/77/89/1224467789.db2.gz LBLALSLLHHZKPO-QMMMGPOBSA-N 0 0 195.222 0.260 10 0 ACAERN C[C@H](C(=O)N1CCOC1)n1ccnc1 1347795309 1224467855 /nfs/dbraw/zinc/46/78/55/1224467855.db2.gz LBLALSLLHHZKPO-MRVPVSSYSA-N 0 0 195.222 0.260 10 0 ACAERN CC[C@@H](C)N1NC(=O)CCC1=O 1348814288 1224468618 /nfs/dbraw/zinc/46/86/18/1224468618.db2.gz FDHBXUZYTCOLLJ-ZCFIWIBFSA-N 0 0 170.212 0.439 10 0 ACAERN Cc1conc1CS(C)(=O)=O 1348802144 1224468629 /nfs/dbraw/zinc/46/86/29/1224468629.db2.gz PMUTZHNABBEMQB-UHFFFAOYSA-N 0 0 175.209 0.528 10 0 ACAERN Cc1noc([C@H]2CCC(=O)O2)n1 1348802538 1224468768 /nfs/dbraw/zinc/46/87/68/1224468768.db2.gz VKJZOHBLISPXRY-RXMQYKEDSA-N 0 0 168.152 0.756 10 0 ACAERN O=C(CO)N[C@@H]1CCCC[C@@H]1F 1348754605 1224468941 /nfs/dbraw/zinc/46/89/41/1224468941.db2.gz PLBPLKCVGFLEMA-NKWVEPMBSA-N 0 0 175.203 0.376 10 0 ACAERN CC[C@H](C)N1NC(=O)CCC1=O 1348814287 1224469034 /nfs/dbraw/zinc/46/90/34/1224469034.db2.gz FDHBXUZYTCOLLJ-LURJTMIESA-N 0 0 170.212 0.439 10 0 ACAERN CC(C)(C)NC(=O)Cn1nccc1N 1440938096 1224472901 /nfs/dbraw/zinc/47/29/01/1224472901.db2.gz FZQRVFGOSOPXDR-UHFFFAOYSA-N 0 0 196.254 0.380 10 0 ACAERN c1cc(CSc2cn[nH]n2)n[nH]1 1458971019 1224475029 /nfs/dbraw/zinc/47/50/29/1224475029.db2.gz WPPGSYMXLILKKQ-UHFFFAOYSA-N 0 0 181.224 0.820 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC[C@@H]1C[C@@H]1C 1351186514 1224470253 /nfs/dbraw/zinc/47/02/53/1224470253.db2.gz KECSXUNRTYZMDZ-RBXMUDONSA-N 0 0 183.251 0.794 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC[C@H]1C[C@H]1C 1351186510 1224470370 /nfs/dbraw/zinc/47/03/70/1224470370.db2.gz KECSXUNRTYZMDZ-FNCVBFRFSA-N 0 0 183.251 0.794 10 0 ACAERN COCC1CN(C(=O)N[C@@H]2C[C@H]2C)C1 1351153032 1224470569 /nfs/dbraw/zinc/47/05/69/1224470569.db2.gz OHXRZAKSFYVAKO-VXNVDRBHSA-N 0 0 198.266 0.683 10 0 ACAERN CON(C)CCc1nnc(C)o1 1351093135 1224470763 /nfs/dbraw/zinc/47/07/63/1224470763.db2.gz ZDMGFSYMZHMVEC-UHFFFAOYSA-N 0 0 171.200 0.414 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC[C@H]1C[C@@H]1C 1351186512 1224470880 /nfs/dbraw/zinc/47/08/80/1224470880.db2.gz KECSXUNRTYZMDZ-JQCXWYLXSA-N 0 0 183.251 0.794 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)NC[C@@H]1C[C@H]1C 1351186508 1224470994 /nfs/dbraw/zinc/47/09/94/1224470994.db2.gz KECSXUNRTYZMDZ-BZNPZCIMSA-N 0 0 183.251 0.794 10 0 ACAERN CON(C)C(=O)c1cn(C)ccc1=O 1351130628 1224471093 /nfs/dbraw/zinc/47/10/93/1224471093.db2.gz SDZKXLWPZZNXDX-UHFFFAOYSA-N 0 0 196.206 0.019 10 0 ACAERN CCN(C)C(=O)c1cnn(C)c1OC 1351238732 1224471757 /nfs/dbraw/zinc/47/17/57/1224471757.db2.gz MDPKEEYKCVUKTB-UHFFFAOYSA-N 0 0 197.238 0.521 10 0 ACAERN CC[C@@H](C)NC(=O)Cn1nccc1N 1440526926 1224472333 /nfs/dbraw/zinc/47/23/33/1224472333.db2.gz SKSGGLGNLBFVAH-SSDOTTSWSA-N 0 0 196.254 0.380 10 0 ACAERN CCCCNC(=O)/C=C/C(=O)N(C)C 1440487456 1224472352 /nfs/dbraw/zinc/47/23/52/1224472352.db2.gz XPCHCDJSGOMBGN-VOTSOKGWSA-N 0 0 198.266 0.547 10 0 ACAERN CC(C)C[C@H](C(N)=O)C(=O)NC1CC1 1440523540 1224472379 /nfs/dbraw/zinc/47/23/79/1224472379.db2.gz ZTVBHFYPOPWCHQ-MRVPVSSYSA-N 0 0 198.266 0.413 10 0 ACAERN CNC(=O)c1c(F)cncc1F 1440941314 1224472416 /nfs/dbraw/zinc/47/24/16/1224472416.db2.gz BYHDQPAVOKCVMU-UHFFFAOYSA-N 0 0 172.134 0.719 10 0 ACAERN CC(C)C[C@@H](C(N)=O)C(=O)NC1CC1 1440523543 1224472724 /nfs/dbraw/zinc/47/27/24/1224472724.db2.gz ZTVBHFYPOPWCHQ-QMMMGPOBSA-N 0 0 198.266 0.413 10 0 ACAERN CCCCNC(=O)[C@H]1CCN1CC 1440479393 1224472745 /nfs/dbraw/zinc/47/27/45/1224472745.db2.gz IMJRQEXJDXTTSJ-SECBINFHSA-N 0 0 184.283 0.997 10 0 ACAERN CC(C)NC(=O)c1ccc(CO)nc1 1440522877 1224472796 /nfs/dbraw/zinc/47/27/96/1224472796.db2.gz WMMCFCITLMDXHU-UHFFFAOYSA-N 0 0 194.234 0.712 10 0 ACAERN Nc1ccnn1CC(=O)N1CCCC1 1440567955 1224473049 /nfs/dbraw/zinc/47/30/49/1224473049.db2.gz XKMIFDXATOJEST-UHFFFAOYSA-N 0 0 194.238 0.088 10 0 ACAERN CC[C@H](C)NC(=O)Cn1nccc1N 1440526927 1224473328 /nfs/dbraw/zinc/47/33/28/1224473328.db2.gz SKSGGLGNLBFVAH-ZETCQYMHSA-N 0 0 196.254 0.380 10 0 ACAERN CCONC(=O)Cc1ccnc(F)c1 1440853275 1224473355 /nfs/dbraw/zinc/47/33/55/1224473355.db2.gz OHBCUKFTJHWSNK-UHFFFAOYSA-N 0 0 198.197 0.831 10 0 ACAERN COCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 1440526687 1224473376 /nfs/dbraw/zinc/47/33/76/1224473376.db2.gz OTHNCQPREYTQBX-HLTSFMKQSA-N 0 0 199.250 0.317 10 0 ACAERN CNC(=O)CCc1cc(C)n[nH]1 1440951339 1224473459 /nfs/dbraw/zinc/47/34/59/1224473459.db2.gz YNDDUCVDQQUZOD-UHFFFAOYSA-N 0 0 167.212 0.397 10 0 ACAERN CCCCNC(=O)[C@@H]1CCN1CC 1440479438 1224473533 /nfs/dbraw/zinc/47/35/33/1224473533.db2.gz IMJRQEXJDXTTSJ-VIFPVBQESA-N 0 0 184.283 0.997 10 0 ACAERN CCC(=O)N1NC(=O)C[C@@H]1C 1440964655 1224473950 /nfs/dbraw/zinc/47/39/50/1224473950.db2.gz BYTMZWHKWMCHEK-YFKPBYRVSA-N 0 0 156.185 0.048 10 0 ACAERN CCC/C=C/C(=O)N1NC(=O)C[C@@H]1C 1440969054 1224473982 /nfs/dbraw/zinc/47/39/82/1224473982.db2.gz XNVULPRZHJLLOB-GJIOHYHPSA-N 0 0 196.250 0.995 10 0 ACAERN CCC/C=C\C(=O)N1NC(=O)C[C@H]1C 1440969066 1224473997 /nfs/dbraw/zinc/47/39/97/1224473997.db2.gz XNVULPRZHJLLOB-RPSMYOMKSA-N 0 0 196.250 0.995 10 0 ACAERN CCC(=O)N1NC(=O)C[C@H]1C 1440964653 1224474023 /nfs/dbraw/zinc/47/40/23/1224474023.db2.gz BYTMZWHKWMCHEK-RXMQYKEDSA-N 0 0 156.185 0.048 10 0 ACAERN CCC/C=C\C(=O)N1NC(=O)C[C@@H]1C 1440969068 1224474039 /nfs/dbraw/zinc/47/40/39/1224474039.db2.gz XNVULPRZHJLLOB-SLGIHZDVSA-N 0 0 196.250 0.995 10 0 ACAERN CCC/C=C/C(=O)N1NC(=O)C[C@H]1C 1440969062 1224474046 /nfs/dbraw/zinc/47/40/46/1224474046.db2.gz XNVULPRZHJLLOB-HQZHTGGTSA-N 0 0 196.250 0.995 10 0 ACAERN CCOCN1C(=O)NC2(CCC2)C1=O 1458930558 1224474754 /nfs/dbraw/zinc/47/47/54/1224474754.db2.gz CMFPYOJYGWCXAO-UHFFFAOYSA-N 0 0 198.222 0.455 10 0 ACAERN CON(C)C1CN(c2nccs2)C1 1458647600 1224475383 /nfs/dbraw/zinc/47/53/83/1224475383.db2.gz ZNBIJEJMOVLARO-UHFFFAOYSA-N 0 0 199.279 0.825 10 0 ACAERN NC(=O)CSCCOC1CCC1 1459128973 1224476127 /nfs/dbraw/zinc/47/61/27/1224476127.db2.gz FHMSQQPEHMNHSQ-UHFFFAOYSA-N 0 0 189.280 0.774 10 0 ACAERN CCCn1cncc(F)c1=O 1459093517 1224476244 /nfs/dbraw/zinc/47/62/44/1224476244.db2.gz ZKPPMXUGHWZEAO-UHFFFAOYSA-N 0 0 156.160 0.792 10 0 ACAERN C[C@@H](CCCCO)NC(=O)[C@H](C)O 1468275021 1224477623 /nfs/dbraw/zinc/47/76/23/1224477623.db2.gz DCRSSGGXZQHORP-YUMQZZPRSA-N 0 0 189.255 0.035 10 0 ACAERN O=C(NOC1CCC1)c1[nH]ncc1F 1468167528 1224477829 /nfs/dbraw/zinc/47/78/29/1224477829.db2.gz VBYOMROMUKVSNR-UHFFFAOYSA-N 0 0 199.185 0.763 10 0 ACAERN C[C@H](O)C(=O)N[C@H](C)CCCCO 1468275020 1224478045 /nfs/dbraw/zinc/47/80/45/1224478045.db2.gz DCRSSGGXZQHORP-SFYZADRCSA-N 0 0 189.255 0.035 10 0 ACAERN C=C=CCNC(=O)CCCCCO 1468375742 1224478230 /nfs/dbraw/zinc/47/82/30/1224478230.db2.gz QAENXKKCHQULID-UHFFFAOYSA-N 0 0 183.251 0.996 10 0 ACAERN CC(C)ONC(=O)c1cc(C=O)c[nH]1 1468460013 1224478656 /nfs/dbraw/zinc/47/86/56/1224478656.db2.gz MAXIPNTYTDEGFJ-UHFFFAOYSA-N 0 0 196.206 0.897 10 0 ACAERN CC(C)ONC(=O)c1ccc(C=O)[nH]1 1468462148 1224478762 /nfs/dbraw/zinc/47/87/62/1224478762.db2.gz XNERQQPQQSPQLO-UHFFFAOYSA-N 0 0 196.206 0.897 10 0 ACAERN O=Cc1ccc(C(=O)N2CC=CC2)[nH]1 1468750759 1224478895 /nfs/dbraw/zinc/47/88/95/1224478895.db2.gz IDFIRPUQKPDWCZ-UHFFFAOYSA-N 0 0 190.202 0.839 10 0 ACAERN CCC1CN(C(=O)CC2OCCO2)C1 1468778993 1224478989 /nfs/dbraw/zinc/47/89/89/1224478989.db2.gz BQKRIZFKUFBKCT-UHFFFAOYSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@@]1(NC(=O)CC(N)=O)CC=CCC1 1468906123 1224479149 /nfs/dbraw/zinc/47/91/49/1224479149.db2.gz KTBMCZHEEYSGNB-SNVBAGLBSA-N 0 0 196.250 0.477 10 0 ACAERN CCC1CN(C(=O)C(C)(C)C(N)=O)C1 1468779956 1224479020 /nfs/dbraw/zinc/47/90/20/1224479020.db2.gz KYNSAFWRSIVYOR-UHFFFAOYSA-N 0 0 198.266 0.366 10 0 ACAERN O=C(CCc1nnc[nH]1)N1CC=CC1 1468751580 1224479193 /nfs/dbraw/zinc/47/91/93/1224479193.db2.gz VPLBHHXMPLRLLW-UHFFFAOYSA-N 0 0 192.222 0.136 10 0 ACAERN C[C@]1(NC(=O)CC(N)=O)CC=CCC1 1468906120 1224479245 /nfs/dbraw/zinc/47/92/45/1224479245.db2.gz KTBMCZHEEYSGNB-JTQLQIEISA-N 0 0 196.250 0.477 10 0 ACAERN CC/C=C\CNC(=O)[C@H]1C[C@H]1C(N)=O 1468428818 1224479264 /nfs/dbraw/zinc/47/92/64/1224479264.db2.gz JNBOYOTXEWWDIF-WLFSLNMXSA-N 0 0 196.250 0.190 10 0 ACAERN CC(C)ONC(=O)C1=CCOCC1 1468460746 1224479328 /nfs/dbraw/zinc/47/93/28/1224479328.db2.gz QGXTWTWCSGPFKI-UHFFFAOYSA-N 0 0 185.223 0.789 10 0 ACAERN CC/C=C/CNC(=O)[C@H]1C[C@H]1C(N)=O 1468428820 1224479305 /nfs/dbraw/zinc/47/93/05/1224479305.db2.gz JNBOYOTXEWWDIF-ZGNIKFQOSA-N 0 0 196.250 0.190 10 0 ACAERN O=C(Cn1ccnn1)C(F)F 1473029012 1224481156 /nfs/dbraw/zinc/48/11/56/1224481156.db2.gz CFRHUSGKIMZFHJ-UHFFFAOYSA-N 0 0 161.111 0.112 10 0 ACAERN COCCCn1cncc(F)c1=O 1473032509 1224481272 /nfs/dbraw/zinc/48/12/72/1224481272.db2.gz BJAFXJIIJGNUAE-UHFFFAOYSA-N 0 0 186.186 0.419 10 0 ACAERN CCCCCNC(=O)[C@H]1C[C@H]1C(N)=O 1538705216 1224482559 /nfs/dbraw/zinc/48/25/59/1224482559.db2.gz DSIQLICFMUOXAP-SFYZADRCSA-N 0 0 198.266 0.414 10 0 ACAERN CCCCCNC(=O)C1(O)COC1 1538714029 1224482604 /nfs/dbraw/zinc/48/26/04/1224482604.db2.gz XJLHLZOWUVQTBV-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN CC[C@@H](CC(F)F)C(=O)NCCO 1538631476 1224482638 /nfs/dbraw/zinc/48/26/38/1224482638.db2.gz LNEUQOTZDPYSGM-LURJTMIESA-N 0 0 195.209 0.776 10 0 ACAERN CCN1CC[C@@H]1C(=O)NC(C)C 1538689119 1224482656 /nfs/dbraw/zinc/48/26/56/1224482656.db2.gz BVWCBTALONKCDX-MRVPVSSYSA-N 0 0 170.256 0.605 10 0 ACAERN O=C(COc1ccsn1)NC1CC1 1538689495 1224482741 /nfs/dbraw/zinc/48/27/41/1224482741.db2.gz QCDORJPSEFHRST-UHFFFAOYSA-N 0 0 198.247 0.801 10 0 ACAERN CCN1CC[C@H]1C(=O)NC(C)C 1538689120 1224482765 /nfs/dbraw/zinc/48/27/65/1224482765.db2.gz BVWCBTALONKCDX-QMMMGPOBSA-N 0 0 170.256 0.605 10 0 ACAERN CC[C@H](CC(F)F)C(=O)NCCO 1538631477 1224482783 /nfs/dbraw/zinc/48/27/83/1224482783.db2.gz LNEUQOTZDPYSGM-ZCFIWIBFSA-N 0 0 195.209 0.776 10 0 ACAERN Cc1cnn(C)c1C(=O)N[C@@H](C)CF 1544731515 1224483040 /nfs/dbraw/zinc/48/30/40/1224483040.db2.gz UNRRBULBWHKWPZ-ZETCQYMHSA-N 0 0 199.229 0.816 10 0 ACAERN CCN1CC[C@@H]1C(=O)NCC(F)F 1544700440 1224483496 /nfs/dbraw/zinc/48/34/96/1224483496.db2.gz VPJJOQHSCZZSBD-ZCFIWIBFSA-N 0 0 192.209 0.462 10 0 ACAERN CC/C=C\CNC(=O)Cn1cncn1 1544460625 1224483611 /nfs/dbraw/zinc/48/36/11/1224483611.db2.gz RHCCCCWLTDDMDL-ARJAWSKDSA-N 0 0 194.238 0.361 10 0 ACAERN CNC(=O)C[C@@H](C)NC(=O)[C@H]1C[C@@H]1C 1545039526 1224483667 /nfs/dbraw/zinc/48/36/67/1224483667.db2.gz IOTQNMKUCYTFQQ-RNJXMRFFSA-N 0 0 198.266 0.283 10 0 ACAERN CCN1CC[C@H]1C(=O)NCC(F)F 1544700439 1224483767 /nfs/dbraw/zinc/48/37/67/1224483767.db2.gz VPJJOQHSCZZSBD-LURJTMIESA-N 0 0 192.209 0.462 10 0 ACAERN CC/C=C/CNC(=O)Cn1cncn1 1544460626 1224483789 /nfs/dbraw/zinc/48/37/89/1224483789.db2.gz RHCCCCWLTDDMDL-ONEGZZNKSA-N 0 0 194.238 0.361 10 0 ACAERN CC/C(C)=C\C(=O)N[C@@H](C)CC(N)=O 1556637382 1224484170 /nfs/dbraw/zinc/48/41/70/1224484170.db2.gz XXCDFHYCICPPBK-TVSKSKRASA-N 0 0 198.266 0.723 10 0 ACAERN CCO/C=C\C(=O)N1CC[C@H](O)[C@@H]1C 1556631818 1224484341 /nfs/dbraw/zinc/48/43/41/1224484341.db2.gz YBKUGJDBCSRWNC-SISDLMPYSA-N 0 0 199.250 0.518 10 0 ACAERN CC[N@@H+]1CC[C@H]1C(=O)[N-]OC1CCC1 1556660634 1224484448 /nfs/dbraw/zinc/48/44/48/1224484448.db2.gz VULBJXZKECIEQF-VIFPVBQESA-N 0 0 198.266 0.681 10 0 ACAERN CC/C(C)=C/C(=O)N[C@@H](C)CC(N)=O 1556637381 1224484499 /nfs/dbraw/zinc/48/44/99/1224484499.db2.gz XXCDFHYCICPPBK-IVGLGHLBSA-N 0 0 198.266 0.723 10 0 ACAERN CC[N@@H+]1CC[C@@H]1C(=O)[N-]OC1CCC1 1556660633 1224484513 /nfs/dbraw/zinc/48/45/13/1224484513.db2.gz VULBJXZKECIEQF-SECBINFHSA-N 0 0 198.266 0.681 10 0 ACAERN CC/C(C)=C/C(=O)N[C@H](C)CC(N)=O 1556637383 1224484699 /nfs/dbraw/zinc/48/46/99/1224484699.db2.gz XXCDFHYCICPPBK-WVXIBAHESA-N 0 0 198.266 0.723 10 0 ACAERN CC(=O)N1CCN2C[C@@H](F)C[C@H]2C1 1556727014 1224484716 /nfs/dbraw/zinc/48/47/16/1224484716.db2.gz XNMRMRGITHYQKM-IUCAKERBSA-N 0 0 186.230 0.261 10 0 ACAERN CC/C(C)=C\C(=O)N[C@H](C)CC(N)=O 1556637380 1224484875 /nfs/dbraw/zinc/48/48/75/1224484875.db2.gz XXCDFHYCICPPBK-GRKOMRHMSA-N 0 0 198.266 0.723 10 0 ACAERN CCO/C=C/C(=O)N1CC[C@H](O)[C@@H]1C 1556631817 1224484926 /nfs/dbraw/zinc/48/49/26/1224484926.db2.gz YBKUGJDBCSRWNC-NHELSVQFSA-N 0 0 199.250 0.518 10 0 ACAERN C[C@@H](NC(=O)C(C)(C)CO)C(F)F 1556963826 1224485354 /nfs/dbraw/zinc/48/53/54/1224485354.db2.gz GTWNTGQTMHOJSD-RXMQYKEDSA-N 0 0 195.209 0.775 10 0 ACAERN C[C@@H](NC(=O)[C@@H](O)C1CC1)C(F)F 1556963766 1224485460 /nfs/dbraw/zinc/48/54/60/1224485460.db2.gz FARHVYYAACNNSW-XINAWCOVSA-N 0 0 193.193 0.527 10 0 ACAERN C=C/C=C/CC(=O)N[C@H](CC)C(N)=O 1556747184 1224485502 /nfs/dbraw/zinc/48/55/02/1224485502.db2.gz GMRMLPVCROYBIX-HQZHTGGTSA-N 0 0 196.250 0.499 10 0 ACAERN C[C@H](NC(=O)[C@H](O)C1CC1)C(F)F 1556963765 1224485652 /nfs/dbraw/zinc/48/56/52/1224485652.db2.gz FARHVYYAACNNSW-UJURSFKZSA-N 0 0 193.193 0.527 10 0 ACAERN CC(C)ONC(=O)c1ccc(O)cn1 1556787964 1224485722 /nfs/dbraw/zinc/48/57/22/1224485722.db2.gz AIKBJZHJYQCTRL-UHFFFAOYSA-N 0 0 196.206 0.857 10 0 ACAERN C=C/C=C\CC(=O)N[C@H](CC)C(N)=O 1556747185 1224485748 /nfs/dbraw/zinc/48/57/48/1224485748.db2.gz GMRMLPVCROYBIX-RPSMYOMKSA-N 0 0 196.250 0.499 10 0 ACAERN C[C@H](NC(=O)C(C)(C)CO)C(F)F 1556963827 1224485850 /nfs/dbraw/zinc/48/58/50/1224485850.db2.gz GTWNTGQTMHOJSD-YFKPBYRVSA-N 0 0 195.209 0.775 10 0 ACAERN O=Cc1c[nH]c(C(=O)N2CC=CC2)c1 1556922079 1224485859 /nfs/dbraw/zinc/48/58/59/1224485859.db2.gz LGKFPHLTEZSZQI-UHFFFAOYSA-N 0 0 190.202 0.839 10 0 ACAERN C=C=CCNC(=O)c1coc(CO)c1 1556751422 1224485888 /nfs/dbraw/zinc/48/58/88/1224485888.db2.gz XYXOYCQSPZBJNK-UHFFFAOYSA-N 0 0 193.202 0.843 10 0 ACAERN C[C@@H](NC(=O)[C@H](O)C1CC1)C(F)F 1556963763 1224485926 /nfs/dbraw/zinc/48/59/26/1224485926.db2.gz FARHVYYAACNNSW-INEUFUBQSA-N 0 0 193.193 0.527 10 0 ACAERN C[C@H](NC(=O)[C@@H](O)C1CC1)C(F)F 1556963764 1224485964 /nfs/dbraw/zinc/48/59/64/1224485964.db2.gz FARHVYYAACNNSW-NJGYIYPDSA-N 0 0 193.193 0.527 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)c2cnco2)C1 1557080281 1224486612 /nfs/dbraw/zinc/48/66/12/1224486612.db2.gz ZBHKUJKSCMMNJP-KZCWHLCOSA-N 0 0 196.206 0.318 10 0 ACAERN CC(=O)CSc1ncnc(N)n1 1559478280 1224486940 /nfs/dbraw/zinc/48/69/40/1224486940.db2.gz IIEYSHYGXPETDW-UHFFFAOYSA-N 0 0 184.224 0.135 10 0 ACAERN CCc1cn(Cc2cn(C)nn2)cn1 1559466006 1224487109 /nfs/dbraw/zinc/48/71/09/1224487109.db2.gz IZNJXZBJZOLFKG-UHFFFAOYSA-N 0 0 191.238 0.622 10 0 ACAERN CCc1cn(CC(=O)NC2CC2)cn1 1559466216 1224487218 /nfs/dbraw/zinc/48/72/18/1224487218.db2.gz OTQUXHWGSXTTGR-UHFFFAOYSA-N 0 0 193.250 0.724 10 0 ACAERN CCc1cn(CC(=O)OC)cn1 1559465806 1224487318 /nfs/dbraw/zinc/48/73/18/1224487318.db2.gz AYSPCBKVVANVRS-UHFFFAOYSA-N 0 0 168.196 0.619 10 0 ACAERN CCCNC(=O)Cn1cnc(CC)c1 1559466175 1224487343 /nfs/dbraw/zinc/48/73/43/1224487343.db2.gz NJYVBOZVXAQUJU-UHFFFAOYSA-N 0 0 195.266 0.972 10 0 ACAERN CC(=O)CS(=O)(=O)C(F)F 1559465646 1224487506 /nfs/dbraw/zinc/48/75/06/1224487506.db2.gz UXFVGYVXCZCNSM-UHFFFAOYSA-N 0 0 172.152 0.213 10 0 ACAERN CCc1cn(CC(=O)NC(C)C)cn1 1559466461 1224487705 /nfs/dbraw/zinc/48/77/05/1224487705.db2.gz VLQUXQJBTQXOFE-UHFFFAOYSA-N 0 0 195.266 0.970 10 0 ACAERN O=S(=O)(CCF)C(F)F 1559465083 1224487931 /nfs/dbraw/zinc/48/79/31/1224487931.db2.gz AZSNKLMXGDRMMP-UHFFFAOYSA-N 0 0 162.132 0.593 10 0 ACAERN C=C/C(C)=C\CC(=O)NCCO 388517309 538433612 /nfs/dbraw/zinc/43/36/12/538433612.db2.gz VBWUDJSMRBAMIC-YWEYNIOJSA-N 0 0 169.224 0.617 10 0 ACAERN CO[C@@H](C)[C@H](C)NC(=O)N(C)C 388518495 538433613 /nfs/dbraw/zinc/43/36/13/538433613.db2.gz VSPOEDNMSNORBA-BQBZGAKWSA-N 0 0 174.244 0.681 10 0 ACAERN O=S(=O)(CCCO)C(F)F 1559465498 1224488019 /nfs/dbraw/zinc/48/80/19/1224488019.db2.gz NULYDKKDOXYPIM-UHFFFAOYSA-N 0 0 174.168 0.006 10 0 ACAERN O=C1NCCC[C@H]1N1CC[C@H](F)C1 1559850056 1224488817 /nfs/dbraw/zinc/48/88/17/1224488817.db2.gz NSFVVIOEGUBEHO-JGVFFNPUSA-N 0 0 186.230 0.309 10 0 ACAERN O=C1NCCC[C@@H]1N1CC[C@H](F)C1 1559850057 1224488853 /nfs/dbraw/zinc/48/88/53/1224488853.db2.gz NSFVVIOEGUBEHO-YUMQZZPRSA-N 0 0 186.230 0.309 10 0 ACAERN CC(C)ONC(=O)CCCC(N)=O 1569693852 1224489526 /nfs/dbraw/zinc/48/95/26/1224489526.db2.gz QAUHELPLSBCFMD-UHFFFAOYSA-N 0 0 188.227 0.098 10 0 ACAERN CC(C)ONC(=O)C1CC(=O)C1 1569691999 1224489676 /nfs/dbraw/zinc/48/96/76/1224489676.db2.gz AVMRQYIKLBEWBV-UHFFFAOYSA-N 0 0 171.196 0.422 10 0 ACAERN C=C=CCNC(=O)c1coc(OC)n1 1569566697 1224489698 /nfs/dbraw/zinc/48/96/98/1224489698.db2.gz ZLZRCUUSXBNOGH-UHFFFAOYSA-N 0 0 194.190 0.754 10 0 ACAERN O=C(NCCCC1CC1)C1(O)COC1 1570840691 1224490106 /nfs/dbraw/zinc/49/01/06/1224490106.db2.gz TZOLYQHKEYOZPD-UHFFFAOYSA-N 0 0 199.250 0.054 10 0 ACAERN C=C/C=C/CC(=O)N[C@H]1CCOC1=O 1570604455 1224490720 /nfs/dbraw/zinc/49/07/20/1224490720.db2.gz FGOJOALDAWTNJK-RTMURIBGSA-N 0 0 195.218 0.550 10 0 ACAERN C=C/C=C\CC(=O)N[C@H]1CCOC1=O 1570604456 1224490859 /nfs/dbraw/zinc/49/08/59/1224490859.db2.gz FGOJOALDAWTNJK-VEMNSZJBSA-N 0 0 195.218 0.550 10 0 ACAERN C[C@H](O)[C@@H]1CCN(C(=O)N(C)C)C1 163091919 525834785 /nfs/dbraw/zinc/83/47/85/525834785.db2.gz POVXGDMMIGWWDS-JGVFFNPUSA-N 0 0 186.255 0.371 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)NCCO 388444736 538432842 /nfs/dbraw/zinc/43/28/42/538432842.db2.gz UXFJCZIVYGDWLM-SFYZADRCSA-N 0 0 171.240 0.387 10 0 ACAERN CC1CC(C(=O)NCCCO)C1 388491426 538432934 /nfs/dbraw/zinc/43/29/34/538432934.db2.gz HHYJEGCRTRMDEW-UHFFFAOYSA-N 0 0 171.240 0.531 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)NCCO 388444735 538432955 /nfs/dbraw/zinc/43/29/55/538432955.db2.gz UXFJCZIVYGDWLM-JGVFFNPUSA-N 0 0 171.240 0.387 10 0 ACAERN COCCCCn1cnn(C)c1=O 388582394 538433295 /nfs/dbraw/zinc/43/32/95/538433295.db2.gz FUQLKXTYHBUORG-UHFFFAOYSA-N 0 0 185.227 0.008 10 0 ACAERN CCC(=O)CNC(=O)[C@@H](C)COC 388582498 538433300 /nfs/dbraw/zinc/43/33/00/538433300.db2.gz BWHONVYTBUZTOB-ZETCQYMHSA-N 0 0 187.239 0.364 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)C(C)(C)CO 388579364 538433359 /nfs/dbraw/zinc/43/33/59/538433359.db2.gz ATMIVLFJYZPAEX-JGVFFNPUSA-N 0 0 185.267 0.777 10 0 ACAERN C=C/C(C)=C/CC(=O)NCCO 388517308 538433487 /nfs/dbraw/zinc/43/34/87/538433487.db2.gz VBWUDJSMRBAMIC-XBXARRHUSA-N 0 0 169.224 0.617 10 0 ACAERN NC(=O)NCC1(CCO)CCC1 388518494 538433517 /nfs/dbraw/zinc/43/35/17/538433517.db2.gz VSKVNGLJPIJYCA-UHFFFAOYSA-N 0 0 172.228 0.207 10 0 ACAERN CC(=O)Nc1cnc2c(c1)CNC2=O 1586288987 1224496429 /nfs/dbraw/zinc/49/64/29/1224496429.db2.gz CPWSCRYHSJVDJH-UHFFFAOYSA-N 0 0 191.190 0.283 10 0 ACAERN CC(=O)N1CCn2c(C)nnc2[C@H]1C 1586705530 1224496448 /nfs/dbraw/zinc/49/64/48/1224496448.db2.gz IXCGHDXAGZJVQY-ZCFIWIBFSA-N 0 0 194.238 0.510 10 0 ACAERN CC(=O)N1CCn2c(C)nnc2[C@@H]1C 1586705529 1224496508 /nfs/dbraw/zinc/49/65/08/1224496508.db2.gz IXCGHDXAGZJVQY-LURJTMIESA-N 0 0 194.238 0.510 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NCCC(=O)NC 1586364498 1224496551 /nfs/dbraw/zinc/49/65/51/1224496551.db2.gz MQJHMGOKGQJUDT-HTQZYQBOSA-N 0 0 198.266 0.285 10 0 ACAERN CC1(NC(=O)Cn2nccc2N)CC1 1586174885 1224496582 /nfs/dbraw/zinc/49/65/82/1224496582.db2.gz SDWHFXQKCPSZJZ-UHFFFAOYSA-N 0 0 194.238 0.134 10 0 ACAERN COCC(=O)N[C@@H]1C[C@H]1[C@H]1CCCO1 1631493461 1224505290 /nfs/dbraw/zinc/50/52/90/1224505290.db2.gz OWMQMVNACYECHM-IWSPIJDZSA-N 0 0 199.250 0.317 10 0 ACAERN C[C@H](O)[C@H](C)N1C(=O)CC(C)(C)C1=O 83687198 525839122 /nfs/dbraw/zinc/83/91/22/525839122.db2.gz RSTFOXGPMMICNH-BQBZGAKWSA-N 0 0 199.250 0.541 10 0 ACAERN COC(=O)c1ccc(NC(N)=O)nc1 1626709333 1224503056 /nfs/dbraw/zinc/50/30/56/1224503056.db2.gz GGJALUPJSUFUBN-UHFFFAOYSA-N 0 0 195.178 0.359 10 0 ACAERN CC1(CCNC(=O)C2(O)COC2)CC1 1626835284 1224503072 /nfs/dbraw/zinc/50/30/72/1224503072.db2.gz YBPJQHKCEFVIBK-UHFFFAOYSA-N 0 0 199.250 0.054 10 0 ACAERN CCOC=CC(=O)Nc1n[nH]nc1C 1630641249 1224503444 /nfs/dbraw/zinc/50/34/44/1224503444.db2.gz AZYSSAKGAVGYJL-SNAWJCMRSA-N 0 0 196.210 0.602 10 0 ACAERN CON(C(=O)c1cnn(C)n1)C(C)C 1630238373 1224503568 /nfs/dbraw/zinc/50/35/68/1224503568.db2.gz JOQWAQHNKKFTHH-UHFFFAOYSA-N 0 0 198.226 0.227 10 0 ACAERN CCC(C)=CC(=O)NCc1cn[nH]n1 1630800311 1224503623 /nfs/dbraw/zinc/50/36/23/1224503623.db2.gz LZPWFJXBVJQCAP-DAXSKMNVSA-N 0 0 194.238 0.777 10 0 ACAERN C=C/C=C/CC(=O)NCC(=O)OCC 1630503102 1224503734 /nfs/dbraw/zinc/50/37/34/1224503734.db2.gz GNAIDSUYCUQCKQ-AATRIKPKSA-N 0 0 197.234 0.798 10 0 ACAERN C[C@]1(O)C[C@@H](NC(=O)c2cocn2)C1 1630272117 1224503811 /nfs/dbraw/zinc/50/38/11/1224503811.db2.gz LIKZNNYPDGAEOB-KZCWHLCOSA-N 0 0 196.206 0.318 10 0 ACAERN COC[C@@H](C)N[C@H](C)c1ncnn1C 389294210 538440248 /nfs/dbraw/zinc/44/02/48/538440248.db2.gz FJUAKJBZAIYIFT-HTQZYQBOSA-N 0 0 198.270 0.501 10 0 ACAERN CCOC=CC(=O)Nc1n[nH]nc1C 1630641248 1224504017 /nfs/dbraw/zinc/50/40/17/1224504017.db2.gz AZYSSAKGAVGYJL-PLNGDYQASA-N 0 0 196.210 0.602 10 0 ACAERN CCC(C)=CC(=O)NCc1cn[nH]n1 1630800317 1224504097 /nfs/dbraw/zinc/50/40/97/1224504097.db2.gz LZPWFJXBVJQCAP-QPJJXVBHSA-N 0 0 194.238 0.777 10 0 ACAERN C=C/C=C\CC(=O)NCC(=O)OCC 1630503103 1224504143 /nfs/dbraw/zinc/50/41/43/1224504143.db2.gz GNAIDSUYCUQCKQ-WAYWQWQTSA-N 0 0 197.234 0.798 10 0 ACAERN O=C(NCCCF)c1ccc(O)cn1 1631467594 1224504425 /nfs/dbraw/zinc/50/44/25/1224504425.db2.gz GGMSXJBJSCRJIO-UHFFFAOYSA-N 0 0 198.197 0.877 10 0 ACAERN O=C(CCCCCO)N1CC(F)C1 1631418248 1224504446 /nfs/dbraw/zinc/50/44/46/1224504446.db2.gz GNNJXVSLCLCCST-UHFFFAOYSA-N 0 0 189.230 0.719 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)NC(C)(C)C(N)=O 1630886784 1224504534 /nfs/dbraw/zinc/50/45/34/1224504534.db2.gz MEIRZZBMZDLVTR-RNFRBKRXSA-N 0 0 198.266 0.413 10 0 ACAERN CN(C(=O)c1ns[nH]c1=O)C1CC1 1631239488 1224504603 /nfs/dbraw/zinc/50/46/03/1224504603.db2.gz SONUAFYKVMQCCT-UHFFFAOYSA-N 0 0 199.235 0.066 10 0 ACAERN CN(C)C(=O)/C=C/C(=O)N(C)C1CC1 1631239467 1224504872 /nfs/dbraw/zinc/50/48/72/1224504872.db2.gz RPQXFQAEWNIXFM-VOTSOKGWSA-N 0 0 196.250 0.252 10 0 ACAERN CCN1CC[C@@H]1C(=O)NCCCF 1631468583 1224505120 /nfs/dbraw/zinc/50/51/20/1224505120.db2.gz ZSFINPHJIQKKSO-MRVPVSSYSA-N 0 0 188.246 0.556 10 0 ACAERN CNS(=O)(=O)[C@H](C)[C@H]1C[C@@H]1C 669376502 538442902 /nfs/dbraw/zinc/44/29/02/538442902.db2.gz VWOPHROMSJNHHN-XVMARJQXSA-N 0 0 177.269 0.580 10 0 ACAERN CCN1CC[C@H]1C(=O)NCCCF 1631468584 1224505244 /nfs/dbraw/zinc/50/52/44/1224505244.db2.gz ZSFINPHJIQKKSO-QMMMGPOBSA-N 0 0 188.246 0.556 10 0 ACAERN COCC(=O)N[C@@H]1C[C@H]1[C@@H]1CCCO1 1631493459 1224505267 /nfs/dbraw/zinc/50/52/67/1224505267.db2.gz OWMQMVNACYECHM-HLTSFMKQSA-N 0 0 199.250 0.317 10 0 ACAERN CC1(NC(=O)[C@H]2C[C@H]2C(N)=O)CCC1 1632005314 1224505593 /nfs/dbraw/zinc/50/55/93/1224505593.db2.gz DATXWZVQIVJIAF-RQJHMYQMSA-N 0 0 196.250 0.167 10 0 ACAERN CCC(=O)CNC(=O)c1n[nH]cc1F 1631979400 1224505708 /nfs/dbraw/zinc/50/57/08/1224505708.db2.gz IDVQDKQGLJBXLU-UHFFFAOYSA-N 0 0 199.185 0.258 10 0 ACAERN C/C=C/C(=O)N1CC[C@H](O)[C@@H]1C 1636754939 1224506360 /nfs/dbraw/zinc/50/63/60/1224506360.db2.gz ZRGAPGYVNSYKFO-HENSLRDNSA-N 0 0 169.224 0.544 10 0 ACAERN CCC(=O)N1[C@H](C)CC[C@@H]1CO 1636756206 1224506391 /nfs/dbraw/zinc/50/63/91/1224506391.db2.gz OXAYRZZLHFRKHB-HTQZYQBOSA-N 0 0 171.240 0.768 10 0 ACAERN C/C=C\C(=O)N1CC[C@H](O)[C@@H]1C 1636754938 1224506424 /nfs/dbraw/zinc/50/64/24/1224506424.db2.gz ZRGAPGYVNSYKFO-FBJRUSGASA-N 0 0 169.224 0.544 10 0 ACAERN CON(C)C1CN(C(=O)[C@H]2C[C@@H]2C)C1 1639521750 1224506787 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ACAERN O=c1ncc2c([nH]1)C1CCN2CC1 100903634 526379017 /nfs/dbraw/zinc/37/90/17/526379017.db2.gz OGMHGZGGFRDMQT-UHFFFAOYSA-N 0 0 177.207 0.880 10 0 ACAERN CC(=O)CC(=O)OCCOC(C)=O 3608314 526395566 /nfs/dbraw/zinc/39/55/66/526395566.db2.gz NGAVSCAXDJMZQP-UHFFFAOYSA-N 0 0 188.179 0.072 10 0 ACAERN O=C([C@@H]1CCCO1)N1CCCO1 164356168 526474509 /nfs/dbraw/zinc/47/45/09/526474509.db2.gz KUYDNERJCXZDRF-ZETCQYMHSA-N 0 0 171.196 0.329 10 0 ACAERN O=C(NC[C@@H]1CCC[C@@H]1O)C1CC1 84223796 526531873 /nfs/dbraw/zinc/53/18/73/526531873.db2.gz KPPKCNYMGXUNQZ-IUCAKERBSA-N 0 0 183.251 0.674 10 0 ACAERN c1cnc2c(c1)NC[C@H]1COCCN21 76635013 526543434 /nfs/dbraw/zinc/54/34/34/526543434.db2.gz RBOQMQYKTOKIPC-QMMMGPOBSA-N 0 0 191.234 0.712 10 0 ACAERN c1cnc2c(c1)NC[C@@H]1COCCN21 76635016 526543547 /nfs/dbraw/zinc/54/35/47/526543547.db2.gz RBOQMQYKTOKIPC-MRVPVSSYSA-N 0 0 191.234 0.712 10 0 ACAERN O=C(NC[C@H]1CCC[C@@H]1O)C1CC1 84223793 526608700 /nfs/dbraw/zinc/60/87/00/526608700.db2.gz KPPKCNYMGXUNQZ-BDAKNGLRSA-N 0 0 183.251 0.674 10 0 ACAERN Cc1noc(C[C@@H](O)C(C)C)n1 70998056 526628651 /nfs/dbraw/zinc/62/86/51/526628651.db2.gz OMBGTZNGGPLTQX-SSDOTTSWSA-N 0 0 170.212 0.937 10 0 ACAERN O=C(c1cc[nH]n1)N1CCCO1 164362797 526649927 /nfs/dbraw/zinc/64/99/27/526649927.db2.gz QSYVHDXHHLDYDR-UHFFFAOYSA-N 0 0 167.168 0.187 10 0 ACAERN Cc1occc1C(=O)N1CC(CO)C1 84987156 526803472 /nfs/dbraw/zinc/80/34/72/526803472.db2.gz FUXLWHYDWNGRLU-UHFFFAOYSA-N 0 0 195.218 0.652 10 0 ACAERN O=C(c1ccncc1)N1CCCO1 164347892 526850141 /nfs/dbraw/zinc/85/01/41/526850141.db2.gz YONRDIMKWRTXIH-UHFFFAOYSA-N 0 0 178.191 0.859 10 0 ACAERN NC(=O)NC[C@@H]1CCCC[C@H]1O 82995087 526936478 /nfs/dbraw/zinc/93/64/78/526936478.db2.gz GOFGRXCIOHENCX-NKWVEPMBSA-N 0 0 172.228 0.206 10 0 ACAERN NC(=O)N[C@@H]1COc2ccccc21 70191473 526943375 /nfs/dbraw/zinc/94/33/75/526943375.db2.gz BEONXGQURYTRDI-SSDOTTSWSA-N 0 0 178.191 0.788 10 0 ACAERN NC(=O)N[C@H]1COc2ccccc21 70191474 526947317 /nfs/dbraw/zinc/94/73/17/526947317.db2.gz BEONXGQURYTRDI-ZETCQYMHSA-N 0 0 178.191 0.788 10 0 ACAERN O=C1CCN(c2cncnc2)C(=O)C1 107134913 526988096 /nfs/dbraw/zinc/98/80/96/526988096.db2.gz JOLWUXNIHUXVST-UHFFFAOYSA-N 0 0 191.190 0.173 10 0 ACAERN O=C1CCN(c2cccnn2)C(=O)C1 299889784 526988314 /nfs/dbraw/zinc/98/83/14/526988314.db2.gz OQFCBEIVNIHYHV-UHFFFAOYSA-N 0 0 191.190 0.173 10 0 ACAERN O=C1CCN(c2ccncc2)C(=O)C1 299890109 526988321 /nfs/dbraw/zinc/98/83/21/526988321.db2.gz UKIWRKJVUAEESK-UHFFFAOYSA-N 0 0 190.202 0.778 10 0 ACAERN O=C1CCN(c2ccnnc2)C(=O)C1 299890093 526988329 /nfs/dbraw/zinc/98/83/29/526988329.db2.gz UEXZQRJLZXGKOX-UHFFFAOYSA-N 0 0 191.190 0.173 10 0 ACAERN O=C1CCN(c2ccccn2)C(=O)C1 299889476 526988332 /nfs/dbraw/zinc/98/83/32/526988332.db2.gz JXYWUBZLEGCMIT-UHFFFAOYSA-N 0 0 190.202 0.778 10 0 ACAERN O=C1CCN(c2cccnc2)C(=O)C1 86475909 526988454 /nfs/dbraw/zinc/98/84/54/526988454.db2.gz OOHNLLFBFLHYIC-UHFFFAOYSA-N 0 0 190.202 0.778 10 0 ACAERN O=C1CCN(c2cnccn2)C(=O)C1 299889199 526988542 /nfs/dbraw/zinc/98/85/42/526988542.db2.gz FVVBGTAFVYTTAO-UHFFFAOYSA-N 0 0 191.190 0.173 10 0 ACAERN O=C1CCN(c2ccncn2)C(=O)C1 299889208 526988596 /nfs/dbraw/zinc/98/85/96/526988596.db2.gz FZSVSQPYEQFXKP-UHFFFAOYSA-N 0 0 191.190 0.173 10 0 ACAERN O=C1CCN(c2ncccn2)C(=O)C1 299889802 526989834 /nfs/dbraw/zinc/98/98/34/526989834.db2.gz OXQPRPPEPNBALV-UHFFFAOYSA-N 0 0 191.190 0.173 10 0 ACAERN O=C1CN(C2CC2)C(=O)N1C1CCC1 163016739 527000801 /nfs/dbraw/zinc/00/08/01/527000801.db2.gz GJHKHSWQDKVRTO-UHFFFAOYSA-N 0 0 194.234 0.966 10 0 ACAERN O=C1CN2CCNc3cccc(c32)N1 82390954 527008265 /nfs/dbraw/zinc/00/82/65/527008265.db2.gz YHNBUCNHPFIEDD-UHFFFAOYSA-N 0 0 189.218 0.871 10 0 ACAERN O=C1CON(c2ccccc2)C(=O)N1 205352831 527012335 /nfs/dbraw/zinc/01/23/35/527012335.db2.gz HYFUBVILEJBZAR-UHFFFAOYSA-N 0 0 192.174 0.674 10 0 ACAERN O=C1COc2cccc3c2N1CCN3 71477293 527015633 /nfs/dbraw/zinc/01/56/33/527015633.db2.gz NLIFBODUZHGVRL-UHFFFAOYSA-N 0 0 190.202 0.838 10 0 ACAERN O=C(N[C@H]1CCCOC1)c1cn[nH]c1 71024694 527031155 /nfs/dbraw/zinc/03/11/55/527031155.db2.gz HXULXGPUDNUYLX-QMMMGPOBSA-N 0 0 195.222 0.319 10 0 ACAERN NC(=O)c1ccc(-n2cncn2)cc1 70162478 527036445 /nfs/dbraw/zinc/03/64/45/527036445.db2.gz GKMKWMKXZVCMSF-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN CC(=O)O[C@@H]1C(=O)O[C@@H]2C=CC[C@@H]12 306455917 527116514 /nfs/dbraw/zinc/11/65/14/527116514.db2.gz QNDUHPHZLOTUIJ-PRJMDXOYSA-N 0 0 182.175 0.420 10 0 ACAERN O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@H]2[C@H]1[C@@H]3[C@@H]42 104819197 527117628 /nfs/dbraw/zinc/11/76/28/527117628.db2.gz WTUFOKOJVXNYTJ-NGUGOXFESA-N 0 0 174.199 0.512 10 0 ACAERN O=C(C[C@@H]1CCCO1)N1CCCO1 164353649 527121896 /nfs/dbraw/zinc/12/18/96/527121896.db2.gz ZRAWHJAOURKEDO-QMMMGPOBSA-N 0 0 185.223 0.719 10 0 ACAERN NC1=NC(=O)CCN1c1ccccc1 75579182 527137218 /nfs/dbraw/zinc/13/72/18/527137218.db2.gz KKWXNMJESXLJGS-UHFFFAOYSA-N 0 0 189.218 0.738 10 0 ACAERN O=Cc1cc(N2CCOCC2)ccn1 75580728 527144950 /nfs/dbraw/zinc/14/49/50/527144950.db2.gz FJIJAWSFHMMOJF-UHFFFAOYSA-N 0 0 192.218 0.731 10 0 ACAERN O=S(=O)(CC1CC1)N1CCCO1 164232965 527163206 /nfs/dbraw/zinc/16/32/06/527163206.db2.gz RFEMEKDAGJGXLN-UHFFFAOYSA-N 0 0 191.252 0.364 10 0 ACAERN [NH3+]Cc1cccc(CNC(=O)[O-])c1 31351405 527259750 /nfs/dbraw/zinc/25/97/50/527259750.db2.gz HYKFCGUBCWWEBA-UHFFFAOYSA-N 0 0 180.207 0.913 10 0 ACAERN NN1C(=O)CNc2ccccc21 71792823 527268522 /nfs/dbraw/zinc/26/85/22/527268522.db2.gz OVGLUOWLFHOGAP-UHFFFAOYSA-N 0 0 163.180 0.319 10 0 ACAERN NNc1cccc(N2CCOCC2)c1 104535786 527283318 /nfs/dbraw/zinc/28/33/18/527283318.db2.gz NHVRUCCVUJWWPF-UHFFFAOYSA-N 0 0 193.250 0.809 10 0 ACAERN Cc1ncc(N2CCC(O)CC2)cn1 76635842 527289279 /nfs/dbraw/zinc/28/92/79/527289279.db2.gz ZWBNAGOILVADPV-UHFFFAOYSA-N 0 0 193.250 0.746 10 0 ACAERN Cc1ncc(O)cc1CO 39049938 527302415 /nfs/dbraw/zinc/30/24/15/527302415.db2.gz GDWYNOCOYNASFB-UHFFFAOYSA-N 0 0 139.154 0.588 10 0 ACAERN O=C(Cc1ccncc1)N1CCCO1 164343706 527306168 /nfs/dbraw/zinc/30/61/68/527306168.db2.gz QVXVAXPEWAJWPS-UHFFFAOYSA-N 0 0 192.218 0.788 10 0 ACAERN Cc1ncc2c(n1)NCCN2C 82404232 527320314 /nfs/dbraw/zinc/32/03/14/527320314.db2.gz MWDWQSXVJIHRSZ-UHFFFAOYSA-N 0 0 164.212 0.647 10 0 ACAERN [NH3+][C@@H]1CC2(CC2)C[C@@H]1C(=O)[O-] 217720056 527339980 /nfs/dbraw/zinc/33/99/80/527339980.db2.gz VNQKBKISRGCOKY-NTSWFWBYSA-N 0 0 155.197 0.589 10 0 ACAERN [NH3+][C@@H]1CC2(CC2)C[C@H]1C(=O)[O-] 217720135 527340113 /nfs/dbraw/zinc/34/01/13/527340113.db2.gz VNQKBKISRGCOKY-PHDIDXHHSA-N 0 0 155.197 0.589 10 0 ACAERN [NH3+][C@@H](c1nc(=O)o[n-]1)C1CC1 82563946 527340886 /nfs/dbraw/zinc/34/08/86/527340886.db2.gz XAKWUEWNKHETHC-SCSAIBSYSA-N 0 0 155.157 0.185 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])C[C@H]2[C@@H](C1)C2(F)F 306359363 527379429 /nfs/dbraw/zinc/37/94/29/527379429.db2.gz BUQNFKYXMVFEIB-JURZTFOOSA-N 0 0 177.150 0.444 10 0 ACAERN Cn1cccc1C(=O)NC1(CO)CC1 159912158 527387489 /nfs/dbraw/zinc/38/74/89/527387489.db2.gz ZJZFXGGMLVKJCG-UHFFFAOYSA-N 0 0 194.234 0.280 10 0 ACAERN [NH3+][C@H](c1nc(=O)o[n-]1)C1CC1 82563945 527392725 /nfs/dbraw/zinc/39/27/25/527392725.db2.gz XAKWUEWNKHETHC-BYPYZUCNSA-N 0 0 155.157 0.185 10 0 ACAERN [NH3+][C@H]1CC2(CC2)C[C@@H]1C(=O)[O-] 90569299 527394194 /nfs/dbraw/zinc/39/41/94/527394194.db2.gz VNQKBKISRGCOKY-WDSKDSINSA-N 0 0 155.197 0.589 10 0 ACAERN Nc1cc(N2CCCC[C@H]2O)ncn1 72192638 527457716 /nfs/dbraw/zinc/45/77/16/527457716.db2.gz GEHXXCXSVOZCTQ-SECBINFHSA-N 0 0 194.238 0.368 10 0 ACAERN Nc1cc(N2CCCC[C@@H]2O)ncn1 72192637 527458317 /nfs/dbraw/zinc/45/83/17/527458317.db2.gz GEHXXCXSVOZCTQ-VIFPVBQESA-N 0 0 194.238 0.368 10 0 ACAERN O=C(NC1(CO)CC1)c1cccnc1 159909518 527471875 /nfs/dbraw/zinc/47/18/75/527471875.db2.gz KIHZCBMQUJKQQN-UHFFFAOYSA-N 0 0 192.218 0.336 10 0 ACAERN O=C(NC1(CO)CC1)C1CCCC1 159926650 527472337 /nfs/dbraw/zinc/47/23/37/527472337.db2.gz XZWXKFHOCDZAKM-UHFFFAOYSA-N 0 0 183.251 0.818 10 0 ACAERN O=C(NC1(CO)CC1)[C@H]1CCCCO1 161083357 527472521 /nfs/dbraw/zinc/47/25/21/527472521.db2.gz FSLQNIYAKWKPLT-MRVPVSSYSA-N 0 0 199.250 0.197 10 0 ACAERN O=C(NC1(CO)CC1)[C@@H]1CCCOC1 159934822 527472790 /nfs/dbraw/zinc/47/27/90/527472790.db2.gz VHTSILCJLORFAF-MRVPVSSYSA-N 0 0 199.250 0.054 10 0 ACAERN Nc1ccc(N2CCCNC2=O)nc1 71478729 527490114 /nfs/dbraw/zinc/49/01/14/527490114.db2.gz IQGVGKGBLRKDFE-UHFFFAOYSA-N 0 0 192.222 0.584 10 0 ACAERN Nc1ccc(N2CCCC[C@H]2O)cn1 72193025 527490393 /nfs/dbraw/zinc/49/03/93/527490393.db2.gz ZGTYUIOAGIEQLF-SNVBAGLBSA-N 0 0 193.250 0.973 10 0 ACAERN Nc1ccc(N2CCCC[C@@H]2O)cn1 72193024 527490561 /nfs/dbraw/zinc/49/05/61/527490561.db2.gz ZGTYUIOAGIEQLF-JTQLQIEISA-N 0 0 193.250 0.973 10 0 ACAERN Nc1ccc(N2CCCNC2=O)cn1 61680683 527491090 /nfs/dbraw/zinc/49/10/90/527491090.db2.gz KUPHBYCFUMRCJT-UHFFFAOYSA-N 0 0 192.222 0.584 10 0 ACAERN O=c1nc(N2CCCCC2)c(F)c[nH]1 75599732 527496040 /nfs/dbraw/zinc/49/60/40/527496040.db2.gz NSAOTWGFWJGWLK-UHFFFAOYSA-N 0 0 197.213 0.899 10 0 ACAERN O=c1nccc(N2CCCCC2)[nH]1 75569399 527496892 /nfs/dbraw/zinc/49/68/92/527496892.db2.gz IFYNGESPSSCRNS-UHFFFAOYSA-N 0 0 179.223 0.760 10 0 ACAERN Cn1cncc1C(=O)N1CCCO1 236068675 527504139 /nfs/dbraw/zinc/50/41/39/527504139.db2.gz VTJDMHUZWVHROS-UHFFFAOYSA-N 0 0 181.195 0.198 10 0 ACAERN OC1(C2CC2)CN([C@@H]2CCOC2)C1 84377046 527505675 /nfs/dbraw/zinc/50/56/75/527505675.db2.gz VWVBCOAATPDJKY-SECBINFHSA-N 0 0 183.251 0.232 10 0 ACAERN O=C(NC1CCCC1)[C@H]1COCCN1 83871916 527509579 /nfs/dbraw/zinc/50/95/79/527509579.db2.gz RCHHCUUREFJSBK-SECBINFHSA-N 0 0 198.266 0.034 10 0 ACAERN OC1CCN(c2cncnc2)CC1 76603311 527515700 /nfs/dbraw/zinc/51/57/00/527515700.db2.gz KJXWJCXMJDBSGS-UHFFFAOYSA-N 0 0 179.223 0.438 10 0 ACAERN Nc1cccc2c1N(CCO)CCO2 74405876 527523690 /nfs/dbraw/zinc/52/36/90/527523690.db2.gz UDBMFBXSVWOWDW-UHFFFAOYSA-N 0 0 194.234 0.460 10 0 ACAERN OCC1CN(c2ncccc2F)C1 84988362 527530680 /nfs/dbraw/zinc/53/06/80/527530680.db2.gz CEOHCIITZZNTPJ-UHFFFAOYSA-N 0 0 182.198 0.649 10 0 ACAERN Nc1cnccc1N1CCCNC1=O 62726079 527536316 /nfs/dbraw/zinc/53/63/16/527536316.db2.gz NMZKAMLFQWUMAQ-UHFFFAOYSA-N 0 0 192.222 0.584 10 0 ACAERN O=C(Nc1nncs1)NC1CC1 222384666 527538715 /nfs/dbraw/zinc/53/87/15/527538715.db2.gz AOOXCPLARQGETK-UHFFFAOYSA-N 0 0 184.224 0.822 10 0 ACAERN OCCN1CCOc2ncccc21 85347786 527552839 /nfs/dbraw/zinc/55/28/39/527552839.db2.gz IWGBXKRPYMTEAL-UHFFFAOYSA-N 0 0 180.207 0.273 10 0 ACAERN Nc1nc(=O)cc(N2CCCCC2)[nH]1 75596724 527555513 /nfs/dbraw/zinc/55/55/13/527555513.db2.gz JYZPNSOBCSWEKH-UHFFFAOYSA-N 0 0 194.238 0.342 10 0 ACAERN Nc1nc(N2CCCCCC2)n[nH]1 85420034 527556875 /nfs/dbraw/zinc/55/68/75/527556875.db2.gz JYXVOZREABBRNH-UHFFFAOYSA-N 0 0 181.243 0.767 10 0 ACAERN Nc1nc2c(c(=O)[nH]1)N1CCC2CC1 100904634 527557822 /nfs/dbraw/zinc/55/78/22/527557822.db2.gz QZBVNVRUGHOXAT-UHFFFAOYSA-N 0 0 192.222 0.462 10 0 ACAERN Nc1nccc(N2CCCC[C@@H]2O)n1 72192689 527566667 /nfs/dbraw/zinc/56/66/67/527566667.db2.gz IRDUYCVOIBKCRT-QMMMGPOBSA-N 0 0 194.238 0.368 10 0 ACAERN Nc1nccc(N2CCCC[C@H]2O)n1 72192690 527567386 /nfs/dbraw/zinc/56/73/86/527567386.db2.gz IRDUYCVOIBKCRT-MRVPVSSYSA-N 0 0 194.238 0.368 10 0 ACAERN OC[C@@H]1CN(Cc2ccco2)CCO1 88094173 527596220 /nfs/dbraw/zinc/59/62/20/527596220.db2.gz SKONRAGWFAEBCH-JTQLQIEISA-N 0 0 197.234 0.473 10 0 ACAERN OCc1cccc2n[nH]nc12 21020139 527638176 /nfs/dbraw/zinc/63/81/76/527638176.db2.gz YHEKBXQMXRLCCX-UHFFFAOYSA-N 0 0 149.153 0.450 10 0 ACAERN OCc1cnc(N2CCCCC2)nc1 39957370 527641240 /nfs/dbraw/zinc/64/12/40/527641240.db2.gz JSLACQUEKKGDCA-UHFFFAOYSA-N 0 0 193.250 0.959 10 0 ACAERN Cc1nn(C)cc1C(=O)N1CCCO1 230395271 527689612 /nfs/dbraw/zinc/68/96/12/527689612.db2.gz PQNQXMAIFJGSAL-UHFFFAOYSA-N 0 0 195.222 0.506 10 0 ACAERN CC1(C)OC(=O)[C@H](C2(CO)CC2)O1 504807720 527794806 /nfs/dbraw/zinc/79/48/06/527794806.db2.gz MDPJKTWCQCJGON-ZCFIWIBFSA-N 0 0 186.207 0.437 10 0 ACAERN CC1(C)OC(=O)[C@@H](C2(CO)CC2)O1 504807718 527794993 /nfs/dbraw/zinc/79/49/93/527794993.db2.gz MDPJKTWCQCJGON-LURJTMIESA-N 0 0 186.207 0.437 10 0 ACAERN CC1(C)OC[C@@H]([C@@H]2CNC(=O)C2)O1 204946277 527812373 /nfs/dbraw/zinc/81/23/73/527812373.db2.gz TZBPZBWOSCIJOZ-BQBZGAKWSA-N 0 0 185.223 0.274 10 0 ACAERN CC1(C)OC[C@@H]([C@H]2CNC(=O)C2)O1 204946254 527812522 /nfs/dbraw/zinc/81/25/22/527812522.db2.gz TZBPZBWOSCIJOZ-RQJHMYQMSA-N 0 0 185.223 0.274 10 0 ACAERN CC1(C)OC[C@H]([C@H]2CNC(=O)C2)O1 204946236 527813643 /nfs/dbraw/zinc/81/36/43/527813643.db2.gz TZBPZBWOSCIJOZ-RNFRBKRXSA-N 0 0 185.223 0.274 10 0 ACAERN CCOC(=O)c1cnc(NC)nc1 306206037 528303750 /nfs/dbraw/zinc/30/37/50/528303750.db2.gz PITVJJHBYWUHAT-UHFFFAOYSA-N 0 0 181.195 0.695 10 0 ACAERN CCC(=O)O[C@@H]1C(=O)CCO[C@@H]1C 504065017 528445245 /nfs/dbraw/zinc/44/52/45/528445245.db2.gz OPVULQOYLPAQPS-MUWHJKNJSA-N 0 0 186.207 0.686 10 0 ACAERN CCC(=O)O[C@@H]1C(=O)CCO[C@H]1C 504065018 528445536 /nfs/dbraw/zinc/44/55/36/528445536.db2.gz OPVULQOYLPAQPS-RCOVLWMOSA-N 0 0 186.207 0.686 10 0 ACAERN CCOCc1cnc[nH]c1=O 307472451 529072423 /nfs/dbraw/zinc/07/24/23/529072423.db2.gz ZIRWIOYGAAZKJB-UHFFFAOYSA-N 0 0 154.169 0.719 10 0 ACAERN C[C@H](O)C1=CN[C@H](C)C=C1 306629539 534048520 /nfs/dbraw/zinc/04/85/20/534048520.db2.gz CHOWXYSIWVBRHJ-RQJHMYQMSA-N 0 0 139.198 0.799 10 0 in-vitro ACAERN COC(=O)c1nc(CO)cs1 307049652 534345909 /nfs/dbraw/zinc/34/59/09/534345909.db2.gz QKXGPOVKFPIBME-UHFFFAOYSA-N 0 0 173.193 0.422 10 0 ACAERN C=C1C=Nc2c(nc(N)[nH]c2=O)N1C 100284301 534452190 /nfs/dbraw/zinc/45/21/90/534452190.db2.gz ZGOJBONNZUNZOL-UHFFFAOYSA-N 0 0 191.194 0.018 10 0 ACAERN Cc1cn2cc(C=O)nc2cn1 504425333 534514125 /nfs/dbraw/zinc/51/41/25/534514125.db2.gz DQDYMCCLLMPYAC-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN CC(=O)O[C@@](C)(O)Cl 33505834 534779178 /nfs/dbraw/zinc/77/91/78/534779178.db2.gz QARVIHBQNXOMOY-SCSAIBSYSA-N 0 0 138.550 0.454 10 0 ACAERN O=C1N=C(Cl)N=C2C=CN=C12 306460037 534781384 /nfs/dbraw/zinc/78/13/84/534781384.db2.gz HKAZQYQLMLINOW-UHFFFAOYSA-N 0 0 167.555 0.531 10 0 ACAERN NS(=O)(=O)N1Cc2ccccc2C1 162389428 534973382 /nfs/dbraw/zinc/97/33/82/534973382.db2.gz OGOQFBIPIQTRAK-UHFFFAOYSA-N 0 0 198.247 0.206 10 0 ACAERN CCCNC(=O)c1cccn(C)c1=O 74705889 535153708 /nfs/dbraw/zinc/15/37/08/535153708.db2.gz UWYQEUFJQDBECG-UHFFFAOYSA-N 0 0 194.234 0.525 10 0 ACAERN CCN(C)C(=O)N1CCC(=O)[C@@H](C)C1 229501247 535728103 /nfs/dbraw/zinc/72/81/03/535728103.db2.gz WQORFNIVFBVMAG-QMMMGPOBSA-N 0 0 198.266 0.969 10 0 ACAERN CCNC(=O)Nc1cnns1 229305984 535792772 /nfs/dbraw/zinc/79/27/72/535792772.db2.gz GDJHRDJTZWDUDK-UHFFFAOYSA-N 0 0 172.213 0.680 10 0 ACAERN CN1C=NS(=O)(=O)c2ncccc21 13555665 536328202 /nfs/dbraw/zinc/32/82/02/536328202.db2.gz SZIGFRKCNUVETP-UHFFFAOYSA-N 0 0 197.219 0.248 10 0 ACAERN CN1CC(=O)N(C)c2ncc(N)cc21 83254572 536328704 /nfs/dbraw/zinc/32/87/04/536328704.db2.gz XRMDFHLIHQVDDO-UHFFFAOYSA-N 0 0 192.222 0.076 10 0 ACAERN CN1CCN(c2cccnn2)CC1 13470084 536424286 /nfs/dbraw/zinc/42/42/86/536424286.db2.gz IPXCBUSKMHFZIC-UHFFFAOYSA-N 0 0 178.239 0.228 10 0 ACAERN CN1C[C@@H](CO)Oc2ccccc21 34479608 536485303 /nfs/dbraw/zinc/48/53/03/536485303.db2.gz JXHXGRFRNVQDJK-QMMMGPOBSA-N 0 0 179.219 0.876 10 0 ACAERN COC(C)(C)C(=O)NC1CC1 224031140 536881912 /nfs/dbraw/zinc/88/19/12/536881912.db2.gz CRTJTLCSTUIWHG-UHFFFAOYSA-N 0 0 157.213 0.690 10 0 ACAERN CC(C)(C)OCC[S@](N)=O 675070444 537781425 /nfs/dbraw/zinc/78/14/25/537781425.db2.gz AFQALVVDPVBJPP-SNVBAGLBSA-N 0 0 165.258 0.424 10 0 ACAERN Clc1nnc2ccncn12 675068347 537779227 /nfs/dbraw/zinc/77/92/27/537779227.db2.gz XGLMDDHJDNKHSH-UHFFFAOYSA-N 0 0 154.560 0.778 10 0 ACAERN CCn1ncnc1-c1c(N)cnn1C 675070254 537781984 /nfs/dbraw/zinc/78/19/84/537781984.db2.gz NCMAOYPTFDIHAP-UHFFFAOYSA-N 0 0 192.226 0.281 10 0 ACAERN CCOCCC(=O)CC(=O)OC 1766468 537776201 /nfs/dbraw/zinc/77/62/01/537776201.db2.gz IEQYRERHTRFHPK-UHFFFAOYSA-N 0 0 174.196 0.545 10 0 ACAERN CC1(NS(C)(=O)=O)CC=CC1 4993867 537776518 /nfs/dbraw/zinc/77/65/18/537776518.db2.gz GCYMETOAXKGUQH-UHFFFAOYSA-N 0 0 175.253 0.644 10 0 ACAERN C#CCN(C)CC(F)(F)CN 17668589 537776740 /nfs/dbraw/zinc/77/67/40/537776740.db2.gz AOQGAXYCJNZQPQ-UHFFFAOYSA-N 0 0 162.183 0.145 10 0 ACAERN N[S@@](=O)CCOCC(F)(F)F 675068776 537776806 /nfs/dbraw/zinc/77/68/06/537776806.db2.gz SQCIDBKMFLHNNX-NSHDSACASA-N 0 0 191.174 0.188 10 0 ACAERN CCC(=O)NC(C)(C)[C@@H](C)O 17503758 537776863 /nfs/dbraw/zinc/77/68/63/537776863.db2.gz QEPOSEONYJMWGN-ZCFIWIBFSA-N 0 0 159.229 0.672 10 0 ACAERN N[S@@](=O)C1CC2(CCC2)C1 675067655 537777022 /nfs/dbraw/zinc/77/70/22/537777022.db2.gz LFWYVGUGXPSUDD-JTQLQIEISA-N 0 0 159.254 0.942 10 0 ACAERN O=C1NCCCN[C@@H]1c1ccsc1 675068000 537777185 /nfs/dbraw/zinc/77/71/85/537777185.db2.gz LWSGSLLFMWGJQN-MRVPVSSYSA-N 0 0 196.275 0.899 10 0 ACAERN C[C@@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 675067687 537777216 /nfs/dbraw/zinc/77/72/16/537777216.db2.gz GXPQWWURRFSDRU-YFKPBYRVSA-N 0 0 196.210 0.031 10 0 ACAERN N[S@](=O)[C@@H]1CCCC[C@@H]1F 675068157 537777253 /nfs/dbraw/zinc/77/72/53/537777253.db2.gz ULZCJOMBLFRTLX-BAJZRUMYSA-N 0 0 165.233 0.890 10 0 ACAERN CC(C)[C@](C)(CO)NC(N)=O 17830914 537777404 /nfs/dbraw/zinc/77/74/04/537777404.db2.gz RUOUKGNORMKLLS-ZETCQYMHSA-N 0 0 160.217 0.062 10 0 ACAERN CC1(C)CC[C@@H](C[S@](N)=O)OC1 675067522 537777434 /nfs/dbraw/zinc/77/74/34/537777434.db2.gz HUPJJENJJTVQFK-JVXZTZIISA-N 0 0 191.296 0.814 10 0 ACAERN O=C1NCCCN[C@H]1CC(F)F 675068133 537777487 /nfs/dbraw/zinc/77/74/87/537777487.db2.gz MXVIEFZRNAILPN-YFKPBYRVSA-N 0 0 178.182 0.120 10 0 ACAERN Brc1nnc2ccncn12 675068073 537777543 /nfs/dbraw/zinc/77/75/43/537777543.db2.gz RPPROZOSJWFFPL-UHFFFAOYSA-N 0 0 199.011 0.887 10 0 ACAERN CC1([S@](N)=O)CCC1 675068022 537777565 /nfs/dbraw/zinc/77/75/65/537777565.db2.gz QFQWSIPJBKHHAU-MRVPVSSYSA-N 0 0 133.216 0.551 10 0 ACAERN CC1(C)CC[C@@H](C[S@@](N)=O)OC1 675067525 537777636 /nfs/dbraw/zinc/77/76/36/537777636.db2.gz HUPJJENJJTVQFK-MADCSZMMSA-N 0 0 191.296 0.814 10 0 ACAERN Clc1n[nH]c2c3ncnc-3ncn12 675068094 537777701 /nfs/dbraw/zinc/77/77/01/537777701.db2.gz SHFMXXOQIBRSDI-UHFFFAOYSA-N 0 0 194.585 0.654 10 0 ACAERN N[S@](=O)C[C@H]1CC1(Cl)Cl 675067470 537777717 /nfs/dbraw/zinc/77/77/17/537777717.db2.gz FFFBQKLQCATUAW-HGJMQJFTSA-N 0 0 188.079 0.803 10 0 ACAERN N[S@@](=O)C[C@@H]1CC1(Cl)Cl 675067472 537777747 /nfs/dbraw/zinc/77/77/47/537777747.db2.gz FFFBQKLQCATUAW-KTCWOMIQSA-N 0 0 188.079 0.803 10 0 ACAERN N[S@@](=O)C[C@H]1CCC2(CCC2)O1 675068014 537777754 /nfs/dbraw/zinc/77/77/54/537777754.db2.gz QALRCWJRFIHLIK-KRTXAFLBSA-N 0 0 189.280 0.711 10 0 ACAERN CC1(C)CC([S@@](N)=O)C1 675068321 537777785 /nfs/dbraw/zinc/77/77/85/537777785.db2.gz WRMNYSSBLXPKHM-VIFPVBQESA-N 0 0 147.243 0.797 10 0 ACAERN N[S@](=O)C[C@@H]1C[C@@H]1C(F)F 675068024 537777801 /nfs/dbraw/zinc/77/78/01/537777801.db2.gz QGFIVUZNNDOABL-MQXGVFDNSA-N 0 0 169.196 0.510 10 0 ACAERN Brc1nnc2[nH]cnn12 675067635 537777812 /nfs/dbraw/zinc/77/78/12/537777812.db2.gz LBISDDWKLRHLHV-UHFFFAOYSA-N 0 0 187.988 0.215 10 0 ACAERN N[S@@](=O)C[C@@H]1C[C@@H]1C(F)F 675068025 537777820 /nfs/dbraw/zinc/77/78/20/537777820.db2.gz QGFIVUZNNDOABL-UKGLUQRTSA-N 0 0 169.196 0.510 10 0 ACAERN CC(C)(CO)C[C@H]1CCCNC1=O 675067804 537777825 /nfs/dbraw/zinc/77/78/25/537777825.db2.gz NQQOIMAKINYSOC-MRVPVSSYSA-N 0 0 185.267 0.921 10 0 ACAERN Cc1cnc2n1CCC2=O 18728124 537777857 /nfs/dbraw/zinc/77/78/57/537777857.db2.gz YRRJTFKBGFEVAU-UHFFFAOYSA-N 0 0 136.154 0.778 10 0 ACAERN N[S@@](=O)C[C@H]1CC1(Cl)Cl 675067473 537777867 /nfs/dbraw/zinc/77/78/67/537777867.db2.gz FFFBQKLQCATUAW-OLLQQOEVSA-N 0 0 188.079 0.803 10 0 ACAERN CC1(C)CC[C@H](C[S@@](N)=O)OC1 675067524 537777873 /nfs/dbraw/zinc/77/78/73/537777873.db2.gz HUPJJENJJTVQFK-KRTXAFLBSA-N 0 0 191.296 0.814 10 0 ACAERN O=C1NCCCN[C@H]1c1ccsc1 675068003 537777887 /nfs/dbraw/zinc/77/78/87/537777887.db2.gz LWSGSLLFMWGJQN-QMMMGPOBSA-N 0 0 196.275 0.899 10 0 ACAERN CC1(C)CC([S@](N)=O)C1 675068319 537777908 /nfs/dbraw/zinc/77/79/08/537777908.db2.gz WRMNYSSBLXPKHM-SECBINFHSA-N 0 0 147.243 0.797 10 0 ACAERN N[S@](=O)C[C@H]1CC2(CCC2)CO1 675067876 537777928 /nfs/dbraw/zinc/77/79/28/537777928.db2.gz OKVPXKINJJSQKM-JMCQJSRRSA-N 0 0 189.280 0.568 10 0 ACAERN O=C1NCCCN[C@@H]1CC(F)F 675068121 537778005 /nfs/dbraw/zinc/77/80/05/537778005.db2.gz MXVIEFZRNAILPN-RXMQYKEDSA-N 0 0 178.182 0.120 10 0 ACAERN Cn1ncc(N)c1-c1ncccn1 675068828 537778055 /nfs/dbraw/zinc/77/80/55/537778055.db2.gz DWEPJEACQFIGEP-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN COCC1([S@@](N)=O)CCC1 675067588 537778062 /nfs/dbraw/zinc/77/80/62/537778062.db2.gz KKBTYNLZXBDONI-JTQLQIEISA-N 0 0 163.242 0.178 10 0 ACAERN N[S@](=O)C[C@@H]1CC2(CCC2)CO1 675067879 537778103 /nfs/dbraw/zinc/77/81/03/537778103.db2.gz OKVPXKINJJSQKM-JVXZTZIISA-N 0 0 189.280 0.568 10 0 ACAERN Cn1ncc(N)c1-c1cnc(N)nc1 675068819 537778124 /nfs/dbraw/zinc/77/81/24/537778124.db2.gz DUKPENMIVGPZDB-UHFFFAOYSA-N 0 0 190.210 0.042 10 0 ACAERN N[S@](=O)CCOCC(F)(F)F 675068774 537778152 /nfs/dbraw/zinc/77/81/52/537778152.db2.gz SQCIDBKMFLHNNX-LLVKDONJSA-N 0 0 191.174 0.188 10 0 ACAERN Cc1nn(C)cc1-c1c(N)cnn1C 675068479 537778275 /nfs/dbraw/zinc/77/82/75/537778275.db2.gz AFICTZPSMDCUFK-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN N[S@@](=O)C[C@@H]1CCC2(CCC2)O1 675068015 537778304 /nfs/dbraw/zinc/77/83/04/537778304.db2.gz QALRCWJRFIHLIK-MADCSZMMSA-N 0 0 189.280 0.711 10 0 ACAERN COC(=O)[C@H](C)n1cc(C)c(C=O)n1 675067550 537778320 /nfs/dbraw/zinc/77/83/20/537778320.db2.gz IIUCYYYFSGUFSN-ZETCQYMHSA-N 0 0 196.206 0.738 10 0 ACAERN CC1([S@@](N)=O)CCC1 675068023 537778341 /nfs/dbraw/zinc/77/83/41/537778341.db2.gz QFQWSIPJBKHHAU-QMMMGPOBSA-N 0 0 133.216 0.551 10 0 ACAERN N[S@@](=O)[C@@H]1CCCC[C@@H]1F 675068160 537778417 /nfs/dbraw/zinc/77/84/17/537778417.db2.gz ULZCJOMBLFRTLX-ZTNVNUCQSA-N 0 0 165.233 0.890 10 0 ACAERN COC(=O)[C@@H](C)n1cc(C)c(C=O)n1 675067546 537778458 /nfs/dbraw/zinc/77/84/58/537778458.db2.gz IIUCYYYFSGUFSN-SSDOTTSWSA-N 0 0 196.206 0.738 10 0 ACAERN CC1CC(C[S@](N)=O)C1 675067564 537778489 /nfs/dbraw/zinc/77/84/89/537778489.db2.gz IQBSYDYZUJHNHM-GVNUUABZSA-N 0 0 147.243 0.655 10 0 ACAERN CC(=O)NC(C)(C)C(C)(C)O 17414744 537778541 /nfs/dbraw/zinc/77/85/41/537778541.db2.gz KSMARPTXGSTOQJ-UHFFFAOYSA-N 0 0 159.229 0.672 10 0 ACAERN N[S@](=O)CC12CCC(CC1)O2 675067753 537778560 /nfs/dbraw/zinc/77/85/60/537778560.db2.gz MTUUJAPAHDFFGF-UAAUVXIDSA-N 0 0 175.253 0.320 10 0 ACAERN OC[C@@H]1C[C@@H]2C[C@@H](O)[C@@H]2C1 18789391 537778572 /nfs/dbraw/zinc/77/85/72/537778572.db2.gz IFEAHWHQZLQJRE-WCTZXXKLSA-N 0 0 142.198 0.386 10 0 ACAERN CC(=O)CCC(C)(C)C(N)=O 17550306 537778581 /nfs/dbraw/zinc/77/85/81/537778581.db2.gz JVZPJQNVNRYLQT-UHFFFAOYSA-N 0 0 157.213 0.867 10 0 ACAERN N[S@](=O)CCCC1CC1 675068327 537778606 /nfs/dbraw/zinc/77/86/06/537778606.db2.gz WSNZWCOBXNCAIA-SECBINFHSA-N 0 0 147.243 0.799 10 0 ACAERN CC(C)[C@@](C)(CO)NC(N)=O 17830912 537778656 /nfs/dbraw/zinc/77/86/56/537778656.db2.gz RUOUKGNORMKLLS-SSDOTTSWSA-N 0 0 160.217 0.062 10 0 ACAERN COC(=O)CCn1ccc(C=O)n1 675067795 537778659 /nfs/dbraw/zinc/77/86/59/537778659.db2.gz JWZIIZJKOZTRTP-UHFFFAOYSA-N 0 0 182.179 0.259 10 0 ACAERN COCC1([S@](N)=O)CCC1 675067589 537778696 /nfs/dbraw/zinc/77/86/96/537778696.db2.gz KKBTYNLZXBDONI-SNVBAGLBSA-N 0 0 163.242 0.178 10 0 ACAERN OC[C@H]1C[C@@H]2C[C@@H](O)[C@@H]2C1 18789393 537778757 /nfs/dbraw/zinc/77/87/57/537778757.db2.gz IFEAHWHQZLQJRE-LXGUWJNJSA-N 0 0 142.198 0.386 10 0 ACAERN CC1CC(C[S@@](N)=O)C1 675067561 537778762 /nfs/dbraw/zinc/77/87/62/537778762.db2.gz IQBSYDYZUJHNHM-BIFUPNIPSA-N 0 0 147.243 0.655 10 0 ACAERN CC1(C)CC[C@H](C[S@](N)=O)OC1 675067519 537778831 /nfs/dbraw/zinc/77/88/31/537778831.db2.gz HUPJJENJJTVQFK-JMCQJSRRSA-N 0 0 191.296 0.814 10 0 ACAERN CC(C)(O)CN1CC(C)(F)C1 17416782 537778865 /nfs/dbraw/zinc/77/88/65/537778865.db2.gz DTBKXMLQFMZBHX-UHFFFAOYSA-N 0 0 161.220 0.801 10 0 ACAERN N[S@](=O)C[C@@H]1CCC2(CCC2)O1 675068013 537778979 /nfs/dbraw/zinc/77/89/79/537778979.db2.gz QALRCWJRFIHLIK-JVXZTZIISA-N 0 0 189.280 0.711 10 0 ACAERN N[S@](=O)C[C@@H]1CC1(Cl)Cl 675067474 537779021 /nfs/dbraw/zinc/77/90/21/537779021.db2.gz FFFBQKLQCATUAW-ZQEGFCFDSA-N 0 0 188.079 0.803 10 0 ACAERN N#C/C=C1/C=C[C@@H](O)C[C@H]1O 13404904 537779085 /nfs/dbraw/zinc/77/90/85/537779085.db2.gz OKLUWXIZGZHBKD-NAYHLWOXSA-N 0 0 151.165 0.118 10 0 biogenic ACAERN O=C1NCCCN[C@H]1C(F)(F)F 675068503 537779099 /nfs/dbraw/zinc/77/90/99/537779099.db2.gz PRRSIGUNURZIAZ-SCSAIBSYSA-N 0 0 182.145 0.027 10 0 ACAERN N[S@](=O)C1CC2(CCC2)C1 675067656 537779137 /nfs/dbraw/zinc/77/91/37/537779137.db2.gz LFWYVGUGXPSUDD-SNVBAGLBSA-N 0 0 159.254 0.942 10 0 ACAERN CC(=O)CC(C)(C)CC(N)=O 17412539 537779187 /nfs/dbraw/zinc/77/91/87/537779187.db2.gz CGDOOVADFZQYKW-UHFFFAOYSA-N 0 0 157.213 0.867 10 0 ACAERN C[C@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 675067686 537779191 /nfs/dbraw/zinc/77/91/91/537779191.db2.gz GXPQWWURRFSDRU-RXMQYKEDSA-N 0 0 196.210 0.031 10 0 ACAERN N[S@@](=O)CCCC1CC1 675068329 537779245 /nfs/dbraw/zinc/77/92/45/537779245.db2.gz WSNZWCOBXNCAIA-VIFPVBQESA-N 0 0 147.243 0.799 10 0 ACAERN N[S@@](=O)CC12CCC(CC1)O2 675067751 537779263 /nfs/dbraw/zinc/77/92/63/537779263.db2.gz MTUUJAPAHDFFGF-OGIFLDNPSA-N 0 0 175.253 0.320 10 0 ACAERN N[S@](=O)C[C@H]1CCC2(CCC2)O1 675068012 537779273 /nfs/dbraw/zinc/77/92/73/537779273.db2.gz QALRCWJRFIHLIK-JMCQJSRRSA-N 0 0 189.280 0.711 10 0 ACAERN CCCN(C)CC(F)(F)CN 17666295 537779340 /nfs/dbraw/zinc/77/93/40/537779340.db2.gz YDJRWHGGVPEYIE-UHFFFAOYSA-N 0 0 166.215 0.922 10 0 ACAERN CC(=O)C(C)(C)CCC(N)=O 17550285 537779353 /nfs/dbraw/zinc/77/93/53/537779353.db2.gz GJAGSIRKXROKRG-UHFFFAOYSA-N 0 0 157.213 0.867 10 0 ACAERN O=C1NCCCN[C@@H]1C(F)(F)F 675068501 537779360 /nfs/dbraw/zinc/77/93/60/537779360.db2.gz PRRSIGUNURZIAZ-BYPYZUCNSA-N 0 0 182.145 0.027 10 0 ACAERN CC(C)(CO)C[C@@H]1CCCNC1=O 675067805 537779367 /nfs/dbraw/zinc/77/93/67/537779367.db2.gz NQQOIMAKINYSOC-QMMMGPOBSA-N 0 0 185.267 0.921 10 0 ACAERN Clc1nnc2[nH]cnn12 675068134 537779421 /nfs/dbraw/zinc/77/94/21/537779421.db2.gz UBMBOMZANKJHIK-UHFFFAOYSA-N 0 0 143.537 0.106 10 0 ACAERN N[S@@](=O)C[C@H]1CC2(CCC2)CO1 675067882 537779454 /nfs/dbraw/zinc/77/94/54/537779454.db2.gz OKVPXKINJJSQKM-KRTXAFLBSA-N 0 0 189.280 0.568 10 0 ACAERN CCC(=O)NC(C)(C)[C@H](C)O 17503760 537779464 /nfs/dbraw/zinc/77/94/64/537779464.db2.gz QEPOSEONYJMWGN-LURJTMIESA-N 0 0 159.229 0.672 10 0 ACAERN CCn1ccnc1-c1c(N)cnn1C 675068921 537779484 /nfs/dbraw/zinc/77/94/84/537779484.db2.gz FJYLZRCTJYUNJU-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN N[S@@](=O)C[C@@H]1CC2(CCC2)CO1 675067883 537779493 /nfs/dbraw/zinc/77/94/93/537779493.db2.gz OKVPXKINJJSQKM-MADCSZMMSA-N 0 0 189.280 0.568 10 0 ACAERN CC1(C)C[C@@H]([S@](N)=O)CO1 675070432 537779941 /nfs/dbraw/zinc/77/99/41/537779941.db2.gz ABCMRULCEZEQNV-GPXNAGAYSA-N 0 0 163.242 0.176 10 0 ACAERN CC1(C)C[C@H]([S@@](N)=O)CO1 675070433 537780002 /nfs/dbraw/zinc/78/00/02/537780002.db2.gz ABCMRULCEZEQNV-RRAGMBSWSA-N 0 0 163.242 0.176 10 0 ACAERN Cn1ncc(N)c1[C@H]1CCOC1 675069475 537780071 /nfs/dbraw/zinc/78/00/71/537780071.db2.gz HQCBFDPBYZUNLU-LURJTMIESA-N 0 0 167.212 0.506 10 0 ACAERN O=C1[C@@H]2C[C@@H]2OC12CCOCC2 675070078 537780100 /nfs/dbraw/zinc/78/01/00/537780100.db2.gz LBYCVDMBKQANKG-RQJHMYQMSA-N 0 0 168.192 0.523 10 0 ACAERN COC(=O)[C@H](C)n1cc(C=O)c(C)n1 675069502 537780132 /nfs/dbraw/zinc/78/01/32/537780132.db2.gz YJROQWSTOITXDL-ZETCQYMHSA-N 0 0 196.206 0.738 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@H]21 675070139 537780142 /nfs/dbraw/zinc/78/01/42/537780142.db2.gz MHRBBNVCGFUNFO-UTINFBMNSA-N 0 0 183.251 0.530 10 0 ACAERN N[S@@](=O)CCC(F)(F)F 675069936 537780320 /nfs/dbraw/zinc/78/03/20/537780320.db2.gz ZEHQTIHWKVMXAV-VIFPVBQESA-N 0 0 161.148 0.561 10 0 ACAERN Cn1ncc(N)c1-c1cccnn1 675070282 537780424 /nfs/dbraw/zinc/78/04/24/537780424.db2.gz NSXMAEDVGOMSNY-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@@H]21 675070136 537780464 /nfs/dbraw/zinc/78/04/64/537780464.db2.gz MHRBBNVCGFUNFO-AATLWQCWSA-N 0 0 183.251 0.530 10 0 ACAERN COC(=O)CCn1cc(C)c(C=O)n1 675069397 537780484 /nfs/dbraw/zinc/78/04/84/537780484.db2.gz WYRPIZIUZIXYOV-UHFFFAOYSA-N 0 0 196.206 0.567 10 0 ACAERN CCC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@H]21 675069892 537780517 /nfs/dbraw/zinc/78/05/17/537780517.db2.gz JCZCLCADMUVAKG-UTINFBMNSA-N 0 0 197.278 0.920 10 0 ACAERN CC(C)(C)OCC[S@@](N)=O 675070443 537780638 /nfs/dbraw/zinc/78/06/38/537780638.db2.gz AFQALVVDPVBJPP-JTQLQIEISA-N 0 0 165.258 0.424 10 0 ACAERN N[S@](=O)CCCC(F)(F)F 675069779 537780708 /nfs/dbraw/zinc/78/07/08/537780708.db2.gz YHQWLIOQPRWYSN-SNVBAGLBSA-N 0 0 175.175 0.951 10 0 ACAERN CCOC(=O)[C@H](C)n1ccc(C=O)n1 675069491 537780866 /nfs/dbraw/zinc/78/08/66/537780866.db2.gz YIESGXWVBSEXBD-ZETCQYMHSA-N 0 0 196.206 0.820 10 0 ACAERN Cc1cnc(-c2c(N)cnn2C)nc1 675069984 537780906 /nfs/dbraw/zinc/78/09/06/537780906.db2.gz KGGZBQQZZQKBIJ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN CCn1nccc1-c1c(N)cnn1C 675069900 537780909 /nfs/dbraw/zinc/78/09/09/537780909.db2.gz JHRNCBCQAWUAAZ-UHFFFAOYSA-N 0 0 191.238 0.886 10 0 ACAERN COC(=O)CCn1nc(C=O)cc1C 675069571 537780923 /nfs/dbraw/zinc/78/09/23/537780923.db2.gz YZUMBDDESQQLDI-UHFFFAOYSA-N 0 0 196.206 0.567 10 0 ACAERN CCOC(=O)[C@@H](C)n1ccc(C=O)n1 675069489 537780940 /nfs/dbraw/zinc/78/09/40/537780940.db2.gz YIESGXWVBSEXBD-SSDOTTSWSA-N 0 0 196.206 0.820 10 0 ACAERN COC(=O)[C@@H](C)n1nc(C=O)cc1C 675069685 537780963 /nfs/dbraw/zinc/78/09/63/537780963.db2.gz ZRMFHWFWRCZOFS-SSDOTTSWSA-N 0 0 196.206 0.738 10 0 ACAERN COC(=O)[C@@H](C)n1ccc(C=O)n1 675069510 537780988 /nfs/dbraw/zinc/78/09/88/537780988.db2.gz YMMURFNYIWDJJL-ZCFIWIBFSA-N 0 0 182.179 0.430 10 0 ACAERN COC(=O)[C@H](C)n1nc(C=O)cc1C 675069687 537781003 /nfs/dbraw/zinc/78/10/03/537781003.db2.gz ZRMFHWFWRCZOFS-ZETCQYMHSA-N 0 0 196.206 0.738 10 0 ACAERN N[S@@](=O)CCO[C@@H]1CC1(F)F 675070450 537781028 /nfs/dbraw/zinc/78/10/28/537781028.db2.gz AGFACWBIXGOFSL-IBDLBZOISA-N 0 0 185.195 0.033 10 0 ACAERN N[S@@](=O)CCO[C@H]1CC1(F)F 675070449 537781044 /nfs/dbraw/zinc/78/10/44/537781044.db2.gz AGFACWBIXGOFSL-AUIPBDMJSA-N 0 0 185.195 0.033 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@H]21 675070138 537781051 /nfs/dbraw/zinc/78/10/51/537781051.db2.gz MHRBBNVCGFUNFO-AXTSPUMRSA-N 0 0 183.251 0.530 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@@H]21 675070141 537781103 /nfs/dbraw/zinc/78/11/03/537781103.db2.gz MHRBBNVCGFUNFO-XFWSIPNHSA-N 0 0 183.251 0.530 10 0 ACAERN N[S@@](=O)CCCC(F)(F)F 675069778 537781173 /nfs/dbraw/zinc/78/11/73/537781173.db2.gz YHQWLIOQPRWYSN-JTQLQIEISA-N 0 0 175.175 0.951 10 0 ACAERN N[S@@](=O)C[C@@H]1CCCCO1 675069134 537781183 /nfs/dbraw/zinc/78/11/83/537781183.db2.gz WFVSSLVAUSVISQ-WKEGUHRASA-N 0 0 163.242 0.178 10 0 ACAERN COC(=O)[C@H](C)n1ccc(C=O)n1 675069507 537781335 /nfs/dbraw/zinc/78/13/35/537781335.db2.gz YMMURFNYIWDJJL-LURJTMIESA-N 0 0 182.179 0.430 10 0 ACAERN N[S@](=O)CCC(F)(F)F 675069930 537781407 /nfs/dbraw/zinc/78/14/07/537781407.db2.gz ZEHQTIHWKVMXAV-SECBINFHSA-N 0 0 161.148 0.561 10 0 ACAERN Cn1ncc(N)c1[C@@H]1CCC(=O)C1 675069837 537781414 /nfs/dbraw/zinc/78/14/14/537781414.db2.gz IOYPUDYYZNZKBZ-ZCFIWIBFSA-N 0 0 179.223 0.839 10 0 ACAERN N[S@](=O)CCO[C@@H]1CC1(F)F 675070451 537781538 /nfs/dbraw/zinc/78/15/38/537781538.db2.gz AGFACWBIXGOFSL-IOHHNLJHSA-N 0 0 185.195 0.033 10 0 ACAERN Cn1ncc(N)c1[C@@H]1CCOC1 675069478 537781741 /nfs/dbraw/zinc/78/17/41/537781741.db2.gz HQCBFDPBYZUNLU-ZCFIWIBFSA-N 0 0 167.212 0.506 10 0 ACAERN CC1(C)C[C@@H]([S@@](N)=O)CO1 675070428 537781867 /nfs/dbraw/zinc/78/18/67/537781867.db2.gz ABCMRULCEZEQNV-FWOIEVBISA-N 0 0 163.242 0.176 10 0 ACAERN N[S@](=O)C[C@@H]1CCCCO1 675069131 537781897 /nfs/dbraw/zinc/78/18/97/537781897.db2.gz WFVSSLVAUSVISQ-QUBYGPBYSA-N 0 0 163.242 0.178 10 0 ACAERN CCC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@@H]21 675069886 537781947 /nfs/dbraw/zinc/78/19/47/537781947.db2.gz JCZCLCADMUVAKG-AATLWQCWSA-N 0 0 197.278 0.920 10 0 ACAERN CC1(C)C[C@H]([S@](N)=O)CO1 675070435 537781970 /nfs/dbraw/zinc/78/19/70/537781970.db2.gz ABCMRULCEZEQNV-XUOSJQGZSA-N 0 0 163.242 0.176 10 0 ACAERN COC(=O)[C@@H](C)n1cc(C=O)c(C)n1 675069496 537782051 /nfs/dbraw/zinc/78/20/51/537782051.db2.gz YJROQWSTOITXDL-SSDOTTSWSA-N 0 0 196.206 0.738 10 0 ACAERN CCC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@@H]21 675069894 537782082 /nfs/dbraw/zinc/78/20/82/537782082.db2.gz JCZCLCADMUVAKG-XFWSIPNHSA-N 0 0 197.278 0.920 10 0 ACAERN N[S@](=O)C[C@H]1CCCCO1 675069130 537782138 /nfs/dbraw/zinc/78/21/38/537782138.db2.gz WFVSSLVAUSVISQ-LHLIQPBNSA-N 0 0 163.242 0.178 10 0 ACAERN CCC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@H]21 675069888 537782260 /nfs/dbraw/zinc/78/22/60/537782260.db2.gz JCZCLCADMUVAKG-AXTSPUMRSA-N 0 0 197.278 0.920 10 0 ACAERN Cc1c(-c2c(N)cnn2C)cnn1C 675070260 537782204 /nfs/dbraw/zinc/78/22/04/537782204.db2.gz NHHMOUADBMBTAS-UHFFFAOYSA-N 0 0 191.238 0.711 10 0 ACAERN Cn1ncc(N)c1[C@H]1CCC(=O)C1 675069836 537782294 /nfs/dbraw/zinc/78/22/94/537782294.db2.gz IOYPUDYYZNZKBZ-LURJTMIESA-N 0 0 179.223 0.839 10 0 ACAERN O=C1[C@H]2C[C@H]2OC12CCOCC2 675070076 537782455 /nfs/dbraw/zinc/78/24/55/537782455.db2.gz LBYCVDMBKQANKG-NKWVEPMBSA-N 0 0 168.192 0.523 10 0 ACAERN N[S@@](=O)C[C@H]1CCCCO1 675069127 537782608 /nfs/dbraw/zinc/78/26/08/537782608.db2.gz WFVSSLVAUSVISQ-LDWIPMOCSA-N 0 0 163.242 0.178 10 0 ACAERN N[S@](=O)CCO[C@H]1CC1(F)F 675070446 537782619 /nfs/dbraw/zinc/78/26/19/537782619.db2.gz AGFACWBIXGOFSL-AQPAIEDISA-N 0 0 185.195 0.033 10 0 ACAERN CCC[C@@H](C)[S@](N)=O 675070554 537783052 /nfs/dbraw/zinc/78/30/52/537783052.db2.gz BGCKHMYEEZNVIB-SVGQVSJJSA-N 0 0 135.232 0.797 10 0 ACAERN N[S@@](=O)CCC1CC1 675071286 537783161 /nfs/dbraw/zinc/78/31/61/537783161.db2.gz JENNAOGNJNQRKS-QMMMGPOBSA-N 0 0 133.216 0.409 10 0 ACAERN CC1(C)CCC[C@H](C[S@](N)=O)O1 675070945 537783189 /nfs/dbraw/zinc/78/31/89/537783189.db2.gz FYBNYZPTGASZLF-JMCQJSRRSA-N 0 0 191.296 0.957 10 0 ACAERN CCOC[C@H](C)C[S@@](N)=O 675071277 537783211 /nfs/dbraw/zinc/78/32/11/537783211.db2.gz JBBNKZRUJFDVKM-WKEGUHRASA-N 0 0 165.258 0.281 10 0 ACAERN C[C@@H](Oc1cccc(CO)c1)C(N)=O 20422905 537785366 /nfs/dbraw/zinc/78/53/66/537785366.db2.gz WQOZMRKMHAHQFL-SSDOTTSWSA-N 0 0 195.218 0.432 10 0 ACAERN COC1(C[S@@](N)=O)CCC1 675070487 537783249 /nfs/dbraw/zinc/78/32/49/537783249.db2.gz AOIRUVBSTWSGGF-JTQLQIEISA-N 0 0 163.242 0.178 10 0 ACAERN N[S@](=O)CC1(F)CCCC1 675071390 537783276 /nfs/dbraw/zinc/78/32/76/537783276.db2.gz KSDXDXOQUXVEBC-SNVBAGLBSA-N 0 0 165.233 0.891 10 0 ACAERN C[C@@H](C[S@](N)=O)C1CC1 675070998 537783287 /nfs/dbraw/zinc/78/32/87/537783287.db2.gz GGJREJAALGKWNX-SSDLBLMSSA-N 0 0 147.243 0.655 10 0 ACAERN CC1(CC[S@](N)=O)CC1 675070714 537783300 /nfs/dbraw/zinc/78/33/00/537783300.db2.gz BROHNBMYDHJHSS-SECBINFHSA-N 0 0 147.243 0.799 10 0 ACAERN CC1(CC[S@](N)=O)N=N1 675070817 537783320 /nfs/dbraw/zinc/78/33/20/537783320.db2.gz DDPJWQXQVSEFRT-SECBINFHSA-N 0 0 147.203 0.181 10 0 ACAERN N[S@](=O)CC[C@@H]1CC1(F)F 675070927 537783350 /nfs/dbraw/zinc/78/33/50/537783350.db2.gz FSBBNQOMESHMAR-PHNJOPHVSA-N 0 0 169.196 0.654 10 0 ACAERN CC1(C)CCC[C@@H](C[S@@](N)=O)O1 675070952 537783369 /nfs/dbraw/zinc/78/33/69/537783369.db2.gz FYBNYZPTGASZLF-MADCSZMMSA-N 0 0 191.296 0.957 10 0 ACAERN CO[C@H]1CCCC[C@H]1[S@](N)=O 675071148 537783391 /nfs/dbraw/zinc/78/33/91/537783391.db2.gz IMFXKDOJRNUBMP-MVKOHCKWSA-N 0 0 177.269 0.566 10 0 ACAERN CCC[C@@H](C)[S@@](N)=O 675070557 537783401 /nfs/dbraw/zinc/78/34/01/537783401.db2.gz BGCKHMYEEZNVIB-XRGYYRRGSA-N 0 0 135.232 0.797 10 0 ACAERN COCC[C@@H](C)CC[S@@](N)=O 675071159 537783492 /nfs/dbraw/zinc/78/34/92/537783492.db2.gz ISBKHHFLQAXCAB-HQJQHLMTSA-N 0 0 179.285 0.672 10 0 ACAERN N[S@@](=O)CC[C@H]1CC1(F)F 675070926 537783531 /nfs/dbraw/zinc/78/35/31/537783531.db2.gz FSBBNQOMESHMAR-MFXDVPHUSA-N 0 0 169.196 0.654 10 0 ACAERN COC1(C[S@](N)=O)CCCCC1 675071319 537783545 /nfs/dbraw/zinc/78/35/45/537783545.db2.gz JSMDZCFEERHALF-GFCCVEGCSA-N 0 0 191.296 0.958 10 0 ACAERN Cc1coc(-c2c(N)cnn2C)n1 675070546 537783556 /nfs/dbraw/zinc/78/35/56/537783556.db2.gz PHCNRIHTVIBIQL-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN CC1(C)[C@H](C[S@](N)=O)C1(F)F 675071064 537783566 /nfs/dbraw/zinc/78/35/66/537783566.db2.gz GKRQBIJUHXWLSG-AQPAIEDISA-N 0 0 183.223 0.900 10 0 ACAERN COCC[C@H](C)[S@@](N)=O 675071348 537783602 /nfs/dbraw/zinc/78/36/02/537783602.db2.gz KBMHCTSHHAEWSK-CDUCUWFYSA-N 0 0 151.231 0.034 10 0 ACAERN C[C@@H]1COCC[C@@H]1[S@](N)=O 675071384 537783609 /nfs/dbraw/zinc/78/36/09/537783609.db2.gz KMORRUORHFOVGY-GOZTUDAPSA-N 0 0 163.242 0.034 10 0 ACAERN CC(C)C1([S@@](N)=O)CC1 675070903 537783651 /nfs/dbraw/zinc/78/36/51/537783651.db2.gz FFGJUIBWBYEXLS-VIFPVBQESA-N 0 0 147.243 0.797 10 0 ACAERN COCCCC[S@](N)=O 675071092 537783658 /nfs/dbraw/zinc/78/36/58/537783658.db2.gz HAISHQWGVWYYSS-SECBINFHSA-N 0 0 151.231 0.035 10 0 ACAERN CC1(CC[S@@](N)=O)CC1 675070715 537783728 /nfs/dbraw/zinc/78/37/28/537783728.db2.gz BROHNBMYDHJHSS-VIFPVBQESA-N 0 0 147.243 0.799 10 0 ACAERN N[S@](=O)CC1(F)CC1 675070773 537783734 /nfs/dbraw/zinc/78/37/34/537783734.db2.gz CIYXGAZRGNZHGQ-MRVPVSSYSA-N 0 0 137.179 0.111 10 0 ACAERN N[S@](=O)CCOC(F)(F)F 675070837 537783778 /nfs/dbraw/zinc/78/37/78/537783778.db2.gz DFPVJIMUQRZELA-SNVBAGLBSA-N 0 0 177.147 0.145 10 0 ACAERN N[S@](=O)CC[C@H]1CC1(F)F 675070930 537783784 /nfs/dbraw/zinc/78/37/84/537783784.db2.gz FSBBNQOMESHMAR-ZXPFJRLXSA-N 0 0 169.196 0.654 10 0 ACAERN Cc1cc(-c2c(N)cnn2C)on1 675070840 537783795 /nfs/dbraw/zinc/78/37/95/537783795.db2.gz TYLKVZPMEIBPMS-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN CCOC[C@@H](C)C[S@](N)=O 675071275 537783851 /nfs/dbraw/zinc/78/38/51/537783851.db2.gz JBBNKZRUJFDVKM-LHLIQPBNSA-N 0 0 165.258 0.281 10 0 ACAERN C[C@@H]1COCC[C@H]1[S@@](N)=O 675071383 537783831 /nfs/dbraw/zinc/78/38/31/537783831.db2.gz KMORRUORHFOVGY-DGAHNEANSA-N 0 0 163.242 0.034 10 0 ACAERN CCOC[C@@H](C)C[S@@](N)=O 675071274 537783848 /nfs/dbraw/zinc/78/38/48/537783848.db2.gz JBBNKZRUJFDVKM-LDWIPMOCSA-N 0 0 165.258 0.281 10 0 ACAERN CC1(C)CCC[C@@H](C[S@](N)=O)O1 675070949 537783861 /nfs/dbraw/zinc/78/38/61/537783861.db2.gz FYBNYZPTGASZLF-JVXZTZIISA-N 0 0 191.296 0.957 10 0 ACAERN N[S@@](=O)CC1(F)CCCC1 675071389 537783884 /nfs/dbraw/zinc/78/38/84/537783884.db2.gz KSDXDXOQUXVEBC-JTQLQIEISA-N 0 0 165.233 0.891 10 0 ACAERN N[S@@](=O)CCC(F)(F)Cl 675070783 537783899 /nfs/dbraw/zinc/78/38/99/537783899.db2.gz COGOGYSRQURDKU-VIFPVBQESA-N 0 0 177.603 0.831 10 0 ACAERN N[S@@](=O)CCOCC1CCC1 675071139 537783931 /nfs/dbraw/zinc/78/39/31/537783931.db2.gz IFLOBYKYGBGDSS-NSHDSACASA-N 0 0 177.269 0.426 10 0 ACAERN CO[C@H](C[S@@](N)=O)C(C)C 675071357 537783934 /nfs/dbraw/zinc/78/39/34/537783934.db2.gz KCOJMCXCWLYBQC-LDWIPMOCSA-N 0 0 165.258 0.280 10 0 ACAERN COC1(C[S@@](N)=O)CCCC1 675071121 537784003 /nfs/dbraw/zinc/78/40/03/537784003.db2.gz HSLIZNNAKDXQKQ-NSHDSACASA-N 0 0 177.269 0.568 10 0 ACAERN Cc1ccnc(-c2c(N)cnn2C)n1 675070540 537784014 /nfs/dbraw/zinc/78/40/14/537784014.db2.gz PEWPCQMUFVIDAK-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@@H]1CC[C@@H]([S@@](N)=O)C1 675071311 537784071 /nfs/dbraw/zinc/78/40/71/537784071.db2.gz JPBZFRGANYHSQW-KCRUCZTKSA-N 0 0 147.243 0.797 10 0 ACAERN C[C@@H]1COCC[C@H]1[S@](N)=O 675071386 537784126 /nfs/dbraw/zinc/78/41/26/537784126.db2.gz KMORRUORHFOVGY-OXOINMOOSA-N 0 0 163.242 0.034 10 0 ACAERN N[S@@](=O)CC[C@@H]1CC1(F)F 675070924 537784159 /nfs/dbraw/zinc/78/41/59/537784159.db2.gz FSBBNQOMESHMAR-KNODYTOMSA-N 0 0 169.196 0.654 10 0 ACAERN CC[C@@H](C[S@@](N)=O)OC 675070843 537784168 /nfs/dbraw/zinc/78/41/68/537784168.db2.gz DGIPINPDQSKAOF-CDUCUWFYSA-N 0 0 151.231 0.034 10 0 ACAERN C[C@@H]1CC[C@H]([S@](N)=O)C1 675071312 537784187 /nfs/dbraw/zinc/78/41/87/537784187.db2.gz JPBZFRGANYHSQW-QIOHGKGESA-N 0 0 147.243 0.797 10 0 ACAERN COCCCC[S@@](N)=O 675071093 537784195 /nfs/dbraw/zinc/78/41/95/537784195.db2.gz HAISHQWGVWYYSS-VIFPVBQESA-N 0 0 151.231 0.035 10 0 ACAERN COCC[C@H](C)CC[S@](N)=O 675071162 537784230 /nfs/dbraw/zinc/78/42/30/537784230.db2.gz ISBKHHFLQAXCAB-WRWORJQWSA-N 0 0 179.285 0.672 10 0 ACAERN CCOC[C@H](C)C[S@](N)=O 675071276 537784246 /nfs/dbraw/zinc/78/42/46/537784246.db2.gz JBBNKZRUJFDVKM-QUBYGPBYSA-N 0 0 165.258 0.281 10 0 ACAERN CCOC1(C[S@](N)=O)CCC1 675070958 537784279 /nfs/dbraw/zinc/78/42/79/537784279.db2.gz FZNRSVHSVHICGH-LLVKDONJSA-N 0 0 177.269 0.568 10 0 ACAERN N[S@](=O)CCC(F)(F)Cl 675070782 537784362 /nfs/dbraw/zinc/78/43/62/537784362.db2.gz COGOGYSRQURDKU-SECBINFHSA-N 0 0 177.603 0.831 10 0 ACAERN C[C@@H](C[S@@](N)=O)C1CC1 675070994 537784399 /nfs/dbraw/zinc/78/43/99/537784399.db2.gz GGJREJAALGKWNX-CDUCUWFYSA-N 0 0 147.243 0.655 10 0 ACAERN N[S@@](=O)CCOC(F)(F)F 675070836 537784535 /nfs/dbraw/zinc/78/45/35/537784535.db2.gz DFPVJIMUQRZELA-JTQLQIEISA-N 0 0 177.147 0.145 10 0 ACAERN COC1CCC([S@@](N)=O)CC1 675070876 537784561 /nfs/dbraw/zinc/78/45/61/537784561.db2.gz DRCZDJPYXNSRSU-OGIFLDNPSA-N 0 0 177.269 0.566 10 0 ACAERN C[C@@H]1CC[C@@H]([S@](N)=O)C1 675071309 537784581 /nfs/dbraw/zinc/78/45/81/537784581.db2.gz JPBZFRGANYHSQW-HCVRKRLWSA-N 0 0 147.243 0.797 10 0 ACAERN CC1(CC[S@@](N)=O)N=N1 675070820 537784610 /nfs/dbraw/zinc/78/46/10/537784610.db2.gz DDPJWQXQVSEFRT-VIFPVBQESA-N 0 0 147.203 0.181 10 0 ACAERN COC1(C[S@](N)=O)CCC1 675070488 537784617 /nfs/dbraw/zinc/78/46/17/537784617.db2.gz AOIRUVBSTWSGGF-SNVBAGLBSA-N 0 0 163.242 0.178 10 0 ACAERN COCC[C@H](C)CC[S@@](N)=O 675071158 537784625 /nfs/dbraw/zinc/78/46/25/537784625.db2.gz ISBKHHFLQAXCAB-CPCISQLKSA-N 0 0 179.285 0.672 10 0 ACAERN CC[C@H](C[S@](N)=O)OC 675070844 537784688 /nfs/dbraw/zinc/78/46/88/537784688.db2.gz DGIPINPDQSKAOF-MLUIRONXSA-N 0 0 151.231 0.034 10 0 ACAERN COC1CCC([S@](N)=O)CC1 675070877 537784705 /nfs/dbraw/zinc/78/47/05/537784705.db2.gz DRCZDJPYXNSRSU-UAAUVXIDSA-N 0 0 177.269 0.566 10 0 ACAERN CC[C@@H](C[S@](N)=O)OC 675070849 537784721 /nfs/dbraw/zinc/78/47/21/537784721.db2.gz DGIPINPDQSKAOF-SSDLBLMSSA-N 0 0 151.231 0.034 10 0 ACAERN CC1(C)[C@@H](C[S@](N)=O)C1(F)F 675071067 537784813 /nfs/dbraw/zinc/78/48/13/537784813.db2.gz GKRQBIJUHXWLSG-IOHHNLJHSA-N 0 0 183.223 0.900 10 0 ACAERN CO[C@@H](C[S@](N)=O)C(C)C 675071359 537784840 /nfs/dbraw/zinc/78/48/40/537784840.db2.gz KCOJMCXCWLYBQC-QUBYGPBYSA-N 0 0 165.258 0.280 10 0 ACAERN N[S@](=O)CCC1CC1 675071284 537784894 /nfs/dbraw/zinc/78/48/94/537784894.db2.gz JENNAOGNJNQRKS-MRVPVSSYSA-N 0 0 133.216 0.409 10 0 ACAERN C[C@H](C[S@](N)=O)C1CC1 675070997 537784936 /nfs/dbraw/zinc/78/49/36/537784936.db2.gz GGJREJAALGKWNX-MLUIRONXSA-N 0 0 147.243 0.655 10 0 ACAERN C[C@@H]1COCC[C@@H]1[S@@](N)=O 675071385 537784942 /nfs/dbraw/zinc/78/49/42/537784942.db2.gz KMORRUORHFOVGY-KORWRZNCSA-N 0 0 163.242 0.034 10 0 ACAERN CCC[C@H](C)[S@@](N)=O 675070556 537784952 /nfs/dbraw/zinc/78/49/52/537784952.db2.gz BGCKHMYEEZNVIB-XNCJUZBTSA-N 0 0 135.232 0.797 10 0 ACAERN CCOC1(C[S@@](N)=O)CCC1 675070959 537784983 /nfs/dbraw/zinc/78/49/83/537784983.db2.gz FZNRSVHSVHICGH-NSHDSACASA-N 0 0 177.269 0.568 10 0 ACAERN CO[C@H](C[S@](N)=O)C(C)C 675071358 537784996 /nfs/dbraw/zinc/78/49/96/537784996.db2.gz KCOJMCXCWLYBQC-LHLIQPBNSA-N 0 0 165.258 0.280 10 0 ACAERN COCC[C@@H](C)[S@@](N)=O 675071347 537785004 /nfs/dbraw/zinc/78/50/04/537785004.db2.gz KBMHCTSHHAEWSK-ANLVUFKYSA-N 0 0 151.231 0.034 10 0 ACAERN N[S@@](=O)CC1(F)CC1 675070775 537785037 /nfs/dbraw/zinc/78/50/37/537785037.db2.gz CIYXGAZRGNZHGQ-QMMMGPOBSA-N 0 0 137.179 0.111 10 0 ACAERN C[C@H](Oc1cccc(CO)c1)C(N)=O 20422906 537785045 /nfs/dbraw/zinc/78/50/45/537785045.db2.gz WQOZMRKMHAHQFL-ZETCQYMHSA-N 0 0 195.218 0.432 10 0 ACAERN CO[C@@H](C[S@@](N)=O)C(C)C 675071360 537785059 /nfs/dbraw/zinc/78/50/59/537785059.db2.gz KCOJMCXCWLYBQC-WKEGUHRASA-N 0 0 165.258 0.280 10 0 ACAERN CC1(C)CCC[C@H](C[S@@](N)=O)O1 675070950 537785094 /nfs/dbraw/zinc/78/50/94/537785094.db2.gz FYBNYZPTGASZLF-KRTXAFLBSA-N 0 0 191.296 0.957 10 0 ACAERN CC[C@H](C[S@@](N)=O)OC 675070838 537785132 /nfs/dbraw/zinc/78/51/32/537785132.db2.gz DGIPINPDQSKAOF-ANLVUFKYSA-N 0 0 151.231 0.034 10 0 ACAERN N[S@](=O)CCOCC1CCC1 675071138 537785141 /nfs/dbraw/zinc/78/51/41/537785141.db2.gz IFLOBYKYGBGDSS-LLVKDONJSA-N 0 0 177.269 0.426 10 0 ACAERN COCC[C@H](C)[S@](N)=O 675071350 537785152 /nfs/dbraw/zinc/78/51/52/537785152.db2.gz KBMHCTSHHAEWSK-SSDLBLMSSA-N 0 0 151.231 0.034 10 0 ACAERN C[C@@H]1CC[C@H]([S@@](N)=O)C1 675071310 537785176 /nfs/dbraw/zinc/78/51/76/537785176.db2.gz JPBZFRGANYHSQW-JHEQGTHGSA-N 0 0 147.243 0.797 10 0 ACAERN COC1(C[S@](N)=O)CCCC1 675071120 537785197 /nfs/dbraw/zinc/78/51/97/537785197.db2.gz HSLIZNNAKDXQKQ-LLVKDONJSA-N 0 0 177.269 0.568 10 0 ACAERN N[S@@](=O)CCOCC1CC1 675070501 537785207 /nfs/dbraw/zinc/78/52/07/537785207.db2.gz ATIYSYJZNZOPMX-JTQLQIEISA-N 0 0 163.242 0.035 10 0 ACAERN N[S@](=O)CCOCC1CC1 675070502 537785224 /nfs/dbraw/zinc/78/52/24/537785224.db2.gz ATIYSYJZNZOPMX-SNVBAGLBSA-N 0 0 163.242 0.035 10 0 ACAERN COCC[C@@H](C)[S@](N)=O 675071349 537785254 /nfs/dbraw/zinc/78/52/54/537785254.db2.gz KBMHCTSHHAEWSK-MLUIRONXSA-N 0 0 151.231 0.034 10 0 ACAERN CC(C)C1([S@](N)=O)CC1 675070902 537785316 /nfs/dbraw/zinc/78/53/16/537785316.db2.gz FFGJUIBWBYEXLS-SECBINFHSA-N 0 0 147.243 0.797 10 0 ACAERN COC1(C[S@@](N)=O)CCCCC1 675071320 537785390 /nfs/dbraw/zinc/78/53/90/537785390.db2.gz JSMDZCFEERHALF-LBPRGKRZSA-N 0 0 191.296 0.958 10 0 ACAERN C[C@H](C[S@@](N)=O)C1CC1 675070993 537785440 /nfs/dbraw/zinc/78/54/40/537785440.db2.gz GGJREJAALGKWNX-ANLVUFKYSA-N 0 0 147.243 0.655 10 0 ACAERN CC1(C)[C@@H](C[S@@](N)=O)C1(F)F 675071066 537785448 /nfs/dbraw/zinc/78/54/48/537785448.db2.gz GKRQBIJUHXWLSG-IBDLBZOISA-N 0 0 183.223 0.900 10 0 ACAERN CO[C@H]1CCCC[C@H]1[S@@](N)=O 675071146 537785483 /nfs/dbraw/zinc/78/54/83/537785483.db2.gz IMFXKDOJRNUBMP-CVJICSNFSA-N 0 0 177.269 0.566 10 0 ACAERN COCC[C@@H](C)CC[S@](N)=O 675071160 537785498 /nfs/dbraw/zinc/78/54/98/537785498.db2.gz ISBKHHFLQAXCAB-RDDDGLTNSA-N 0 0 179.285 0.672 10 0 ACAERN CC1(C)[C@H](C[S@@](N)=O)C1(F)F 675071065 537785518 /nfs/dbraw/zinc/78/55/18/537785518.db2.gz GKRQBIJUHXWLSG-AUIPBDMJSA-N 0 0 183.223 0.900 10 0 ACAERN CCC[C@H](C)[S@](N)=O 675070558 537785522 /nfs/dbraw/zinc/78/55/22/537785522.db2.gz BGCKHMYEEZNVIB-YLWLKBPMSA-N 0 0 135.232 0.797 10 0 ACAERN CCCNC(=O)[C@H](C)n1cc(N)cn1 20420475 537785554 /nfs/dbraw/zinc/78/55/54/537785554.db2.gz VPBBISREQATNOO-ZETCQYMHSA-N 0 0 196.254 0.553 10 0 ACAERN CO[C@@H](C[S@@](N)=O)C1CCC1 675072101 537785736 /nfs/dbraw/zinc/78/57/36/537785736.db2.gz XVLKWYYIMQXBHW-CPCISQLKSA-N 0 0 177.269 0.424 10 0 ACAERN CCOC(=O)CC1([S@@](N)=O)CC1 675071801 537785789 /nfs/dbraw/zinc/78/57/89/537785789.db2.gz RBBXWGYSSCBHRX-LBPRGKRZSA-N 0 0 191.252 0.095 10 0 ACAERN C[C@@H](C(F)F)[S@@](N)=O 675071766 537785800 /nfs/dbraw/zinc/78/58/00/537785800.db2.gz QMWYIVMQLVNKNW-GDXIOXCRSA-N 0 0 143.158 0.262 10 0 ACAERN COC(=O)CC1(C)C(=O)CCCC1=O 32135648 537785810 /nfs/dbraw/zinc/78/58/10/537785810.db2.gz FIMBJHGEULZSHJ-UHFFFAOYSA-N 0 0 198.218 0.878 10 0 ACAERN CC(F)(F)C[S@](N)=O 675071920 537785813 /nfs/dbraw/zinc/78/58/13/537785813.db2.gz UFFGJIAZWIBVEH-MRVPVSSYSA-N 0 0 143.158 0.264 10 0 ACAERN COC(C)(C)C[S@@](N)=O 675071420 537785821 /nfs/dbraw/zinc/78/58/21/537785821.db2.gz LHDUHBCLCSDHPJ-VIFPVBQESA-N 0 0 151.231 0.034 10 0 ACAERN CC1(C)CO[C@@H](C[S@@](N)=O)C1 675071962 537785857 /nfs/dbraw/zinc/78/58/57/537785857.db2.gz USVXTCAQJSNDQF-KBUNVGBDSA-N 0 0 177.269 0.424 10 0 ACAERN CC1(C[S@@](N)=O)CCOCC1 675071648 537785864 /nfs/dbraw/zinc/78/58/64/537785864.db2.gz OOOHEVZUUCXUCW-NSHDSACASA-N 0 0 177.269 0.426 10 0 ACAERN C[C@@H]1C[C@@H]([S@](N)=O)CCO1 675071546 537785892 /nfs/dbraw/zinc/78/58/92/537785892.db2.gz NFLKTKJBACAHDT-GOZTUDAPSA-N 0 0 163.242 0.176 10 0 ACAERN CCO[C@H](C[S@@](N)=O)C1CC1 675071642 537785902 /nfs/dbraw/zinc/78/59/02/537785902.db2.gz OMVVAJQMUYKNLB-HQJQHLMTSA-N 0 0 177.269 0.424 10 0 ACAERN N[S@](=O)CC1(C(F)(F)F)CC1 675072149 537785908 /nfs/dbraw/zinc/78/59/08/537785908.db2.gz ZAJKARLPUYMGOY-LLVKDONJSA-N 0 0 187.186 0.951 10 0 ACAERN N[S@@](=O)CCC1CCOCC1 675071600 537785915 /nfs/dbraw/zinc/78/59/15/537785915.db2.gz NVSFJWJKXDWUMB-NSHDSACASA-N 0 0 177.269 0.426 10 0 ACAERN N[S@](=O)CC1(F)CCC1 675071854 537785927 /nfs/dbraw/zinc/78/59/27/537785927.db2.gz SCDNDGJRQMYMMW-SECBINFHSA-N 0 0 151.206 0.501 10 0 ACAERN COC(=O)CCCCC[S@](N)=O 675071543 537785944 /nfs/dbraw/zinc/78/59/44/537785944.db2.gz NFJAXGGVAKANCQ-GFCCVEGCSA-N 0 0 193.268 0.342 10 0 ACAERN N[S@](=O)CC(Cl)(Cl)Cl 675072145 537785971 /nfs/dbraw/zinc/78/59/71/537785971.db2.gz YRKMLKXUNQUBHO-MRVPVSSYSA-N 0 0 196.486 0.979 10 0 ACAERN CCC[C@@H](C(=O)OCC)[S@@](N)=O 675071762 537785979 /nfs/dbraw/zinc/78/59/79/537785979.db2.gz QMAMTRVAGQLBME-QTTZVWFDSA-N 0 0 193.268 0.341 10 0 ACAERN N[S@@](=O)[C@@H]1CC[C@@H]1F 675072068 537785988 /nfs/dbraw/zinc/78/59/88/537785988.db2.gz WYWIAZILZCEFTH-FXLGRURVSA-N 0 0 137.179 0.109 10 0 ACAERN CO[C@H](C[S@@](N)=O)C1CC1 675072018 537786006 /nfs/dbraw/zinc/78/60/06/537786006.db2.gz VPTODQQCULYQNO-LDWIPMOCSA-N 0 0 163.242 0.034 10 0 ACAERN CCC1([S@@](N)=O)CC1 675072106 537786017 /nfs/dbraw/zinc/78/60/17/537786017.db2.gz XVPOMSRFZHIZEO-QMMMGPOBSA-N 0 0 133.216 0.551 10 0 ACAERN CO[C@@H](C[S@](N)=O)C1CC1 675072020 537786028 /nfs/dbraw/zinc/78/60/28/537786028.db2.gz VPTODQQCULYQNO-QUBYGPBYSA-N 0 0 163.242 0.034 10 0 ACAERN C[C@H](C(F)F)[S@@](N)=O 675071768 537786046 /nfs/dbraw/zinc/78/60/46/537786046.db2.gz QMWYIVMQLVNKNW-KLVSRLEVSA-N 0 0 143.158 0.262 10 0 ACAERN N[S@](=O)[C@@H]1CCC[C@@H]1F 675071597 537786072 /nfs/dbraw/zinc/78/60/72/537786072.db2.gz NVHMMORSKPTWPH-OBXARNEKSA-N 0 0 151.206 0.499 10 0 ACAERN N[S@@](=O)CC[C@H]1CCCCO1 675071813 537786112 /nfs/dbraw/zinc/78/61/12/537786112.db2.gz RIXPBDOGUZBJGO-HQJQHLMTSA-N 0 0 177.269 0.568 10 0 ACAERN N[S@@](=O)CC[C@@H]1CCCCO1 675071812 537786132 /nfs/dbraw/zinc/78/61/32/537786132.db2.gz RIXPBDOGUZBJGO-CPCISQLKSA-N 0 0 177.269 0.568 10 0 ACAERN CC1(C[S@](N)=O)CCOCC1 675071647 537786174 /nfs/dbraw/zinc/78/61/74/537786174.db2.gz OOOHEVZUUCXUCW-LLVKDONJSA-N 0 0 177.269 0.426 10 0 ACAERN CCC[C@@H](C(=O)OCC)[S@](N)=O 675071761 537786183 /nfs/dbraw/zinc/78/61/83/537786183.db2.gz QMAMTRVAGQLBME-PWCHPLFNSA-N 0 0 193.268 0.341 10 0 ACAERN C[C@@]1(C[S@](N)=O)CC1(F)F 675071672 537786189 /nfs/dbraw/zinc/78/61/89/537786189.db2.gz OTSWAEMSKNWNDI-ZXPFJRLXSA-N 0 0 169.196 0.654 10 0 ACAERN COC(C)(C)CC[S@@](N)=O 675071539 537786143 /nfs/dbraw/zinc/78/61/43/537786143.db2.gz NEOHVJVSWWGAMM-JTQLQIEISA-N 0 0 165.258 0.424 10 0 ACAERN CC1(C)CO[C@@H](C[S@](N)=O)C1 675071964 537786231 /nfs/dbraw/zinc/78/62/31/537786231.db2.gz USVXTCAQJSNDQF-KSBSHMNSSA-N 0 0 177.269 0.424 10 0 ACAERN CCOC(=O)C1([S@](N)=O)CCC1 675071467 537786259 /nfs/dbraw/zinc/78/62/59/537786259.db2.gz LVRWRRHUIVYASB-GFCCVEGCSA-N 0 0 191.252 0.095 10 0 ACAERN COC(=O)CCCCC[S@@](N)=O 675071544 537786266 /nfs/dbraw/zinc/78/62/66/537786266.db2.gz NFJAXGGVAKANCQ-LBPRGKRZSA-N 0 0 193.268 0.342 10 0 ACAERN N[S@](=O)CC[C@@H]1CCOC1 675071515 537786273 /nfs/dbraw/zinc/78/62/73/537786273.db2.gz MSFAEVONEKLVAU-QUBYGPBYSA-N 0 0 163.242 0.035 10 0 ACAERN N[S@](=O)CC[C@@H]1CCCCO1 675071815 537786283 /nfs/dbraw/zinc/78/62/83/537786283.db2.gz RIXPBDOGUZBJGO-WRWORJQWSA-N 0 0 177.269 0.568 10 0 ACAERN CC1(C)CO[C@H](C[S@@](N)=O)C1 675071963 537786301 /nfs/dbraw/zinc/78/63/01/537786301.db2.gz USVXTCAQJSNDQF-KGFZYKRKSA-N 0 0 177.269 0.424 10 0 ACAERN N[S@@](=O)CCC1CCC1 675071490 537786312 /nfs/dbraw/zinc/78/63/12/537786312.db2.gz MEBOGGOWBPZYCU-VIFPVBQESA-N 0 0 147.243 0.799 10 0 ACAERN CCC[C@H](C(=O)OCC)[S@](N)=O 675071763 537786332 /nfs/dbraw/zinc/78/63/32/537786332.db2.gz QMAMTRVAGQLBME-SREIQFSDSA-N 0 0 193.268 0.341 10 0 ACAERN COC(C)(C)CC[S@](N)=O 675071540 537786365 /nfs/dbraw/zinc/78/63/65/537786365.db2.gz NEOHVJVSWWGAMM-SNVBAGLBSA-N 0 0 165.258 0.424 10 0 ACAERN N[S@](=O)CCC1CCC1 675071489 537786372 /nfs/dbraw/zinc/78/63/72/537786372.db2.gz MEBOGGOWBPZYCU-SECBINFHSA-N 0 0 147.243 0.799 10 0 ACAERN C[C@@H]1C[C@@H]([S@@](N)=O)CCO1 675071547 537786382 /nfs/dbraw/zinc/78/63/82/537786382.db2.gz NFLKTKJBACAHDT-KORWRZNCSA-N 0 0 163.242 0.176 10 0 ACAERN C[C@H]([S@](N)=O)C(F)(F)F 675072015 537786404 /nfs/dbraw/zinc/78/64/04/537786404.db2.gz VLCGDCPQOFPJTC-WDGYUPOISA-N 0 0 161.148 0.560 10 0 ACAERN CO[C@@H](C[S@](N)=O)C1CCCC1 675071667 537786413 /nfs/dbraw/zinc/78/64/13/537786413.db2.gz OTNFBBFIQMHAAK-QPUJVOFHSA-N 0 0 191.296 0.814 10 0 ACAERN N[S@](=O)CCC[C@@H]1CCOC1 675071471 537786435 /nfs/dbraw/zinc/78/64/35/537786435.db2.gz LWUUPQOKBGRZPH-RDDDGLTNSA-N 0 0 177.269 0.426 10 0 ACAERN CO[C@@H]1CCC[C@@H]1[S@](N)=O 675071576 537786465 /nfs/dbraw/zinc/78/64/65/537786465.db2.gz NOLOJYZMTOPQFW-GOZTUDAPSA-N 0 0 163.242 0.176 10 0 ACAERN N[S@](=O)CC1(F)CCOCC1 675071946 537786489 /nfs/dbraw/zinc/78/64/89/537786489.db2.gz ULYLJKDEIQGVSZ-LLVKDONJSA-N 0 0 181.232 0.128 10 0 ACAERN N[S@](=O)CC[C@H]1CCCO1 675071588 537786451 /nfs/dbraw/zinc/78/64/51/537786451.db2.gz NRMBWQMWDOQFIS-LHLIQPBNSA-N 0 0 163.242 0.178 10 0 ACAERN CO[C@H](CC(C)C)C[S@](N)=O 675071908 537786529 /nfs/dbraw/zinc/78/65/29/537786529.db2.gz UCNXPIZZXGXDTD-RDDDGLTNSA-N 0 0 179.285 0.670 10 0 ACAERN N[S@@](=O)CC1(F)CCC1 675071855 537786546 /nfs/dbraw/zinc/78/65/46/537786546.db2.gz SCDNDGJRQMYMMW-VIFPVBQESA-N 0 0 151.206 0.501 10 0 ACAERN C[C@@H]([S@@](N)=O)C(F)(F)F 675072012 537786554 /nfs/dbraw/zinc/78/65/54/537786554.db2.gz VLCGDCPQOFPJTC-BUWDMPIASA-N 0 0 161.148 0.560 10 0 ACAERN CCC(F)(F)C[S@@](N)=O 675071584 537786574 /nfs/dbraw/zinc/78/65/74/537786574.db2.gz NPXBGDHOCHLPNA-VIFPVBQESA-N 0 0 157.185 0.654 10 0 ACAERN COCC(C)(C)C[S@@](N)=O 675072113 537786649 /nfs/dbraw/zinc/78/66/49/537786649.db2.gz XYJLNZLKWXURJI-JTQLQIEISA-N 0 0 165.258 0.281 10 0 ACAERN CC(F)(F)C[S@@](N)=O 675071921 537786691 /nfs/dbraw/zinc/78/66/91/537786691.db2.gz UFFGJIAZWIBVEH-QMMMGPOBSA-N 0 0 143.158 0.264 10 0 ACAERN N[S@@](=O)C[C@H]1CCC1(F)F 675071397 537786698 /nfs/dbraw/zinc/78/66/98/537786698.db2.gz KWVOOIOVBDCLOM-KNODYTOMSA-N 0 0 169.196 0.654 10 0 ACAERN CCOC(=O)C1([S@@](N)=O)CCC1 675071468 537786705 /nfs/dbraw/zinc/78/67/05/537786705.db2.gz LVRWRRHUIVYASB-LBPRGKRZSA-N 0 0 191.252 0.095 10 0 ACAERN CCC1([S@](N)=O)CC1 675072105 537786742 /nfs/dbraw/zinc/78/67/42/537786742.db2.gz XVPOMSRFZHIZEO-MRVPVSSYSA-N 0 0 133.216 0.551 10 0 ACAERN N[S@@](=O)CCOCC1CCCC1 675071624 537786750 /nfs/dbraw/zinc/78/67/50/537786750.db2.gz OJEFTMOSUOSBTF-LBPRGKRZSA-N 0 0 191.296 0.816 10 0 ACAERN CO[C@@H]1CCC[C@H]1[S@@](N)=O 675071575 537786662 /nfs/dbraw/zinc/78/66/62/537786662.db2.gz NOLOJYZMTOPQFW-DGAHNEANSA-N 0 0 163.242 0.176 10 0 ACAERN N[S@@](=O)CCCC1CCOCC1 675072065 537786762 /nfs/dbraw/zinc/78/67/62/537786762.db2.gz WKQNXHHMHVYFRN-LBPRGKRZSA-N 0 0 191.296 0.816 10 0 ACAERN CO[C@H](C[S@](N)=O)C1CC1 675072019 537786774 /nfs/dbraw/zinc/78/67/74/537786774.db2.gz VPTODQQCULYQNO-LHLIQPBNSA-N 0 0 163.242 0.034 10 0 ACAERN N[S@](=O)[C@H]1CCC[C@H]1F 675071596 537786791 /nfs/dbraw/zinc/78/67/91/537786791.db2.gz NVHMMORSKPTWPH-IKMPGZOFSA-N 0 0 151.206 0.499 10 0 ACAERN N[S@](=O)[C@H]1CCC[C@@H]1F 675071595 537786801 /nfs/dbraw/zinc/78/68/01/537786801.db2.gz NVHMMORSKPTWPH-DQSPEZDDSA-N 0 0 151.206 0.499 10 0 ACAERN N[S@](=O)CC[C@@H]1CCCO1 675071589 537786808 /nfs/dbraw/zinc/78/68/08/537786808.db2.gz NRMBWQMWDOQFIS-QUBYGPBYSA-N 0 0 163.242 0.178 10 0 ACAERN CC(F)(F)CC[S@@](N)=O 675071765 537786816 /nfs/dbraw/zinc/78/68/16/537786816.db2.gz QMVAEZLXWBWYBU-VIFPVBQESA-N 0 0 157.185 0.654 10 0 ACAERN C[C@@]1(C[S@@](N)=O)CC1(F)F 675071670 537786826 /nfs/dbraw/zinc/78/68/26/537786826.db2.gz OTSWAEMSKNWNDI-MFXDVPHUSA-N 0 0 169.196 0.654 10 0 ACAERN COCC1(C[S@](N)=O)CCC1 675071778 537786845 /nfs/dbraw/zinc/78/68/45/537786845.db2.gz QVKHXEJLNIJLRR-LLVKDONJSA-N 0 0 177.269 0.426 10 0 ACAERN C[C@@H]([S@](N)=O)C(F)(F)F 675072013 537786862 /nfs/dbraw/zinc/78/68/62/537786862.db2.gz VLCGDCPQOFPJTC-DUTTYOFASA-N 0 0 161.148 0.560 10 0 ACAERN N[S@@](=O)CC1(F)CCOCC1 675071947 537786880 /nfs/dbraw/zinc/78/68/80/537786880.db2.gz ULYLJKDEIQGVSZ-NSHDSACASA-N 0 0 181.232 0.128 10 0 ACAERN N[S@@](=O)CC(F)(F)C(F)(F)F 675071658 537786888 /nfs/dbraw/zinc/78/68/88/537786888.db2.gz OQZMAYWYWAMXBO-NSHDSACASA-N 0 0 197.128 0.806 10 0 ACAERN N[S@@](=O)CC[C@H]1CCCO1 675071587 537786897 /nfs/dbraw/zinc/78/68/97/537786897.db2.gz NRMBWQMWDOQFIS-LDWIPMOCSA-N 0 0 163.242 0.178 10 0 ACAERN CO[C@@H]1CCC[C@@H]1[S@@](N)=O 675071577 537786921 /nfs/dbraw/zinc/78/69/21/537786921.db2.gz NOLOJYZMTOPQFW-KORWRZNCSA-N 0 0 163.242 0.176 10 0 ACAERN N[S@@](=O)CC1(C(F)(F)F)CC1 675072150 537786945 /nfs/dbraw/zinc/78/69/45/537786945.db2.gz ZAJKARLPUYMGOY-NSHDSACASA-N 0 0 187.186 0.951 10 0 ACAERN C[C@H]([S@@](N)=O)C(F)(F)F 675072014 537786975 /nfs/dbraw/zinc/78/69/75/537786975.db2.gz VLCGDCPQOFPJTC-KOWFMYAASA-N 0 0 161.148 0.560 10 0 ACAERN CC(C)OCC[S@](N)=O 675071852 537786981 /nfs/dbraw/zinc/78/69/81/537786981.db2.gz SCDHJCQMYASFTC-SECBINFHSA-N 0 0 151.231 0.034 10 0 ACAERN C[C@H](F)CC[S@@](N)=O 675071707 537787009 /nfs/dbraw/zinc/78/70/09/537787009.db2.gz PDETUKQPHJVZSN-NVNXEXLPSA-N 0 0 139.195 0.357 10 0 ACAERN CO[C@@H](C[S@@](N)=O)C1CC1 675072021 537787020 /nfs/dbraw/zinc/78/70/20/537787020.db2.gz VPTODQQCULYQNO-WKEGUHRASA-N 0 0 163.242 0.034 10 0 ACAERN C[C@@H]1C[C@H]([S@@](N)=O)CCO1 675071545 537787029 /nfs/dbraw/zinc/78/70/29/537787029.db2.gz NFLKTKJBACAHDT-DGAHNEANSA-N 0 0 163.242 0.176 10 0 ACAERN N[S@@](=O)C1CCC(=O)CC1 675071447 537787062 /nfs/dbraw/zinc/78/70/62/537787062.db2.gz LSSUOHTYSSOUOL-JTQLQIEISA-N 0 0 161.226 0.121 10 0 ACAERN N[S@](=O)CCCC1CCOCC1 675072064 537787081 /nfs/dbraw/zinc/78/70/81/537787081.db2.gz WKQNXHHMHVYFRN-GFCCVEGCSA-N 0 0 191.296 0.816 10 0 ACAERN N[S@@](=O)CC[C@H]1CCOC1 675071513 537787088 /nfs/dbraw/zinc/78/70/88/537787088.db2.gz MSFAEVONEKLVAU-LDWIPMOCSA-N 0 0 163.242 0.035 10 0 ACAERN CC(C)OCC[S@@](N)=O 675071853 537787122 /nfs/dbraw/zinc/78/71/22/537787122.db2.gz SCDHJCQMYASFTC-VIFPVBQESA-N 0 0 151.231 0.034 10 0 ACAERN N[S@@](=O)CC1CC(F)(F)C1 675071838 537787135 /nfs/dbraw/zinc/78/71/35/537787135.db2.gz RWONBTYTNCWUMP-JTQLQIEISA-N 0 0 169.196 0.654 10 0 ACAERN N[S@](=O)CC[C@H]1CCOC1 675071514 537787147 /nfs/dbraw/zinc/78/71/47/537787147.db2.gz MSFAEVONEKLVAU-LHLIQPBNSA-N 0 0 163.242 0.035 10 0 ACAERN C[C@]1(C[S@](N)=O)CC1(F)F 675071671 537787159 /nfs/dbraw/zinc/78/71/59/537787159.db2.gz OTSWAEMSKNWNDI-PHNJOPHVSA-N 0 0 169.196 0.654 10 0 ACAERN CO[C@H](C[S@](N)=O)C1CCCC1 675071666 537787170 /nfs/dbraw/zinc/78/71/70/537787170.db2.gz OTNFBBFIQMHAAK-PRHODGIISA-N 0 0 191.296 0.814 10 0 ACAERN N[S@@](=O)CCC[C@H]1CCOC1 675071469 537787179 /nfs/dbraw/zinc/78/71/79/537787179.db2.gz LWUUPQOKBGRZPH-CPCISQLKSA-N 0 0 177.269 0.426 10 0 ACAERN CO[C@@H]1CCC[C@H]1[S@](N)=O 675071578 537787187 /nfs/dbraw/zinc/78/71/87/537787187.db2.gz NOLOJYZMTOPQFW-OXOINMOOSA-N 0 0 163.242 0.176 10 0 ACAERN N[S@](=O)C[C@@H]1CCC1(F)F 675071400 537787194 /nfs/dbraw/zinc/78/71/94/537787194.db2.gz KWVOOIOVBDCLOM-ZXPFJRLXSA-N 0 0 169.196 0.654 10 0 ACAERN C[C@@H]1C[C@H]([S@](N)=O)CCO1 675071548 537787210 /nfs/dbraw/zinc/78/72/10/537787210.db2.gz NFLKTKJBACAHDT-OXOINMOOSA-N 0 0 163.242 0.176 10 0 ACAERN N[S@@](=O)CC(F)(F)C(F)F 675071493 537787227 /nfs/dbraw/zinc/78/72/27/537787227.db2.gz MHRAWZQGDRNVBM-JTQLQIEISA-N 0 0 179.138 0.509 10 0 ACAERN CC1(C[S@](N)=O)CCC1 675071631 537787234 /nfs/dbraw/zinc/78/72/34/537787234.db2.gz OJWDCGGBWPKCPE-SECBINFHSA-N 0 0 147.243 0.799 10 0 ACAERN CC[C@@H](C)C[S@@](N)=O 675072048 537787263 /nfs/dbraw/zinc/78/72/63/537787263.db2.gz VYXRAJPHDYPRGA-XRGYYRRGSA-N 0 0 135.232 0.655 10 0 ACAERN N[S@@](=O)CC1(C(F)F)CC1 675071924 537787278 /nfs/dbraw/zinc/78/72/78/537787278.db2.gz UGLMZNQAIOCIAB-JTQLQIEISA-N 0 0 169.196 0.654 10 0 ACAERN Cc1nc(NCCO)c2cc[nH]c2n1 27900415 537787280 /nfs/dbraw/zinc/78/72/80/537787280.db2.gz CUBZCQCJSDBYLO-UHFFFAOYSA-N 0 0 192.222 0.671 10 0 ACAERN N[S@@](=O)CC(Cl)(Cl)Cl 675072146 537787286 /nfs/dbraw/zinc/78/72/86/537787286.db2.gz YRKMLKXUNQUBHO-QMMMGPOBSA-N 0 0 196.486 0.979 10 0 ACAERN N[S@](=O)[C@@H]1CCC[C@H]1F 675071598 537787301 /nfs/dbraw/zinc/78/73/01/537787301.db2.gz NVHMMORSKPTWPH-UDJQAZALSA-N 0 0 151.206 0.499 10 0 ACAERN COCC1(C[S@@](N)=O)CCC1 675071779 537787359 /nfs/dbraw/zinc/78/73/59/537787359.db2.gz QVKHXEJLNIJLRR-NSHDSACASA-N 0 0 177.269 0.426 10 0 ACAERN N[S@](=O)C[C@H]1CCC1(F)F 675071399 537787368 /nfs/dbraw/zinc/78/73/68/537787368.db2.gz KWVOOIOVBDCLOM-PHNJOPHVSA-N 0 0 169.196 0.654 10 0 ACAERN CC[C@@H](C)C[S@](N)=O 675072046 537787394 /nfs/dbraw/zinc/78/73/94/537787394.db2.gz VYXRAJPHDYPRGA-SVGQVSJJSA-N 0 0 135.232 0.655 10 0 ACAERN CO[C@@H](C[S@](N)=O)C1CCC1 675072104 537787401 /nfs/dbraw/zinc/78/74/01/537787401.db2.gz XVLKWYYIMQXBHW-WRWORJQWSA-N 0 0 177.269 0.424 10 0 ACAERN N[S@@](=O)CC[C@@H]1CCCO1 675071590 537787442 /nfs/dbraw/zinc/78/74/42/537787442.db2.gz NRMBWQMWDOQFIS-WKEGUHRASA-N 0 0 163.242 0.178 10 0 ACAERN CC1(C[S@@](N)=O)CCC1 675071632 537787452 /nfs/dbraw/zinc/78/74/52/537787452.db2.gz OJWDCGGBWPKCPE-VIFPVBQESA-N 0 0 147.243 0.799 10 0 ACAERN CO[C@@H](CC(C)C)C[S@@](N)=O 675071906 537787470 /nfs/dbraw/zinc/78/74/70/537787470.db2.gz UCNXPIZZXGXDTD-CPCISQLKSA-N 0 0 179.285 0.670 10 0 ACAERN N[S@](=O)CCC1CCOCC1 675071599 537787478 /nfs/dbraw/zinc/78/74/78/537787478.db2.gz NVSFJWJKXDWUMB-LLVKDONJSA-N 0 0 177.269 0.426 10 0 ACAERN N[S@](=O)CC1CC(F)(F)C1 675071839 537787486 /nfs/dbraw/zinc/78/74/86/537787486.db2.gz RWONBTYTNCWUMP-SNVBAGLBSA-N 0 0 169.196 0.654 10 0 ACAERN N[S@](=O)CC1(C(F)F)CC1 675071925 537787495 /nfs/dbraw/zinc/78/74/95/537787495.db2.gz UGLMZNQAIOCIAB-SNVBAGLBSA-N 0 0 169.196 0.654 10 0 ACAERN CCC(F)(F)C[S@](N)=O 675071583 537787549 /nfs/dbraw/zinc/78/75/49/537787549.db2.gz NPXBGDHOCHLPNA-SECBINFHSA-N 0 0 157.185 0.654 10 0 ACAERN CCC[C@H](C(=O)OCC)[S@@](N)=O 675071760 537787629 /nfs/dbraw/zinc/78/76/29/537787629.db2.gz QMAMTRVAGQLBME-INWYIAFRSA-N 0 0 193.268 0.341 10 0 ACAERN CO[C@H](C[S@@](N)=O)C1CCCC1 675071665 537787667 /nfs/dbraw/zinc/78/76/67/537787667.db2.gz OTNFBBFIQMHAAK-PELKAZGASA-N 0 0 191.296 0.814 10 0 ACAERN CCO[C@H](C[S@](N)=O)C1CC1 675071643 537787718 /nfs/dbraw/zinc/78/77/18/537787718.db2.gz OMVVAJQMUYKNLB-RDDDGLTNSA-N 0 0 177.269 0.424 10 0 ACAERN CC[C@H](C)C[S@](N)=O 675072049 537787751 /nfs/dbraw/zinc/78/77/51/537787751.db2.gz VYXRAJPHDYPRGA-YLWLKBPMSA-N 0 0 135.232 0.655 10 0 ACAERN C[C@@H](C(F)F)[S@](N)=O 675071767 537787761 /nfs/dbraw/zinc/78/77/61/537787761.db2.gz QMWYIVMQLVNKNW-JZWFZXBASA-N 0 0 143.158 0.262 10 0 ACAERN N[S@](=O)CC(F)(F)C(F)F 675071494 537787781 /nfs/dbraw/zinc/78/77/81/537787781.db2.gz MHRAWZQGDRNVBM-SNVBAGLBSA-N 0 0 179.138 0.509 10 0 ACAERN CO[C@@H](CC(C)C)C[S@](N)=O 675071909 537787810 /nfs/dbraw/zinc/78/78/10/537787810.db2.gz UCNXPIZZXGXDTD-WRWORJQWSA-N 0 0 179.285 0.670 10 0 ACAERN C[C@H](C(F)F)[S@](N)=O 675071769 537787820 /nfs/dbraw/zinc/78/78/20/537787820.db2.gz QMWYIVMQLVNKNW-NNNJFRICSA-N 0 0 143.158 0.262 10 0 ACAERN COC(C)(C)C[S@](N)=O 675071419 537787832 /nfs/dbraw/zinc/78/78/32/537787832.db2.gz LHDUHBCLCSDHPJ-SECBINFHSA-N 0 0 151.231 0.034 10 0 ACAERN N[S@](=O)[C@@H]1CC[C@@H]1F 675072069 537787843 /nfs/dbraw/zinc/78/78/43/537787843.db2.gz WYWIAZILZCEFTH-JJXKXHSHSA-N 0 0 137.179 0.109 10 0 ACAERN CO[C@H](CC(C)C)C[S@@](N)=O 675071907 537787859 /nfs/dbraw/zinc/78/78/59/537787859.db2.gz UCNXPIZZXGXDTD-HQJQHLMTSA-N 0 0 179.285 0.670 10 0 ACAERN CO[C@@H](C[S@@](N)=O)C1CCCC1 675071668 537787900 /nfs/dbraw/zinc/78/79/00/537787900.db2.gz OTNFBBFIQMHAAK-UFBFGSQYSA-N 0 0 191.296 0.814 10 0 ACAERN N[S@](=O)C1CCC(=O)CC1 675071448 537787907 /nfs/dbraw/zinc/78/79/07/537787907.db2.gz LSSUOHTYSSOUOL-SNVBAGLBSA-N 0 0 161.226 0.121 10 0 ACAERN CCO[C@@H](C[S@](N)=O)C1CC1 675071644 537787918 /nfs/dbraw/zinc/78/79/18/537787918.db2.gz OMVVAJQMUYKNLB-WRWORJQWSA-N 0 0 177.269 0.424 10 0 ACAERN COCC(C)(C)C[S@](N)=O 675072114 537787941 /nfs/dbraw/zinc/78/79/41/537787941.db2.gz XYJLNZLKWXURJI-SNVBAGLBSA-N 0 0 165.258 0.281 10 0 ACAERN N[S@@](=O)CCC[C@@H]1CCOC1 675071470 537787952 /nfs/dbraw/zinc/78/79/52/537787952.db2.gz LWUUPQOKBGRZPH-HQJQHLMTSA-N 0 0 177.269 0.426 10 0 ACAERN CCO[C@@H](C[S@@](N)=O)C1CC1 675071641 537787993 /nfs/dbraw/zinc/78/79/93/537787993.db2.gz OMVVAJQMUYKNLB-CPCISQLKSA-N 0 0 177.269 0.424 10 0 ACAERN C[C@H](F)CC[S@](N)=O 675071708 537788015 /nfs/dbraw/zinc/78/80/15/537788015.db2.gz PDETUKQPHJVZSN-RNHFCUEFSA-N 0 0 139.195 0.357 10 0 ACAERN N[S@](=O)CCOCC1CCCC1 675071623 537788034 /nfs/dbraw/zinc/78/80/34/537788034.db2.gz OJEFTMOSUOSBTF-GFCCVEGCSA-N 0 0 191.296 0.816 10 0 ACAERN N[S@@](=O)CC[C@@H]1CCOC1 675071516 537788069 /nfs/dbraw/zinc/78/80/69/537788069.db2.gz MSFAEVONEKLVAU-WKEGUHRASA-N 0 0 163.242 0.035 10 0 ACAERN N[S@@](=O)C[C@@H]1CCC1(F)F 675071398 537788089 /nfs/dbraw/zinc/78/80/89/537788089.db2.gz KWVOOIOVBDCLOM-MFXDVPHUSA-N 0 0 169.196 0.654 10 0 ACAERN N[S@](=O)CC(F)(F)C(F)(F)F 675071657 537788099 /nfs/dbraw/zinc/78/80/99/537788099.db2.gz OQZMAYWYWAMXBO-LLVKDONJSA-N 0 0 197.128 0.806 10 0 ACAERN N[S@](=O)CCC[C@H]1CCOC1 675071472 537788108 /nfs/dbraw/zinc/78/81/08/537788108.db2.gz LWUUPQOKBGRZPH-WRWORJQWSA-N 0 0 177.269 0.426 10 0 ACAERN CO[C@H](C[S@@](N)=O)C1CCC1 675072102 537788117 /nfs/dbraw/zinc/78/81/17/537788117.db2.gz XVLKWYYIMQXBHW-HQJQHLMTSA-N 0 0 177.269 0.424 10 0 ACAERN CC[C@H](C)C[S@@](N)=O 675072047 537788129 /nfs/dbraw/zinc/78/81/29/537788129.db2.gz VYXRAJPHDYPRGA-XNCJUZBTSA-N 0 0 135.232 0.655 10 0 ACAERN N[S@](=O)CC[C@H]1CCCCO1 675071814 537788148 /nfs/dbraw/zinc/78/81/48/537788148.db2.gz RIXPBDOGUZBJGO-RDDDGLTNSA-N 0 0 177.269 0.568 10 0 ACAERN CC(F)(F)CC[S@](N)=O 675071764 537788160 /nfs/dbraw/zinc/78/81/60/537788160.db2.gz QMVAEZLXWBWYBU-SECBINFHSA-N 0 0 157.185 0.654 10 0 ACAERN C[C@]1(C[S@@](N)=O)CC1(F)F 675071669 537788171 /nfs/dbraw/zinc/78/81/71/537788171.db2.gz OTSWAEMSKNWNDI-KNODYTOMSA-N 0 0 169.196 0.654 10 0 ACAERN CC1(C)CO[C@H](C[S@](N)=O)C1 675071965 537788193 /nfs/dbraw/zinc/78/81/93/537788193.db2.gz USVXTCAQJSNDQF-UPONEAKYSA-N 0 0 177.269 0.424 10 0 ACAERN CO[C@H](C[S@](N)=O)C1CCC1 675072103 537788253 /nfs/dbraw/zinc/78/82/53/537788253.db2.gz XVLKWYYIMQXBHW-RDDDGLTNSA-N 0 0 177.269 0.424 10 0 ACAERN CCOC(=O)CC1([S@](N)=O)CC1 675071800 537788270 /nfs/dbraw/zinc/78/82/70/537788270.db2.gz RBBXWGYSSCBHRX-GFCCVEGCSA-N 0 0 191.252 0.095 10 0 ACAERN C[C@@H](F)CC[S@@](N)=O 675071710 537788284 /nfs/dbraw/zinc/78/82/84/537788284.db2.gz PDETUKQPHJVZSN-VHWMUFPASA-N 0 0 139.195 0.357 10 0 ACAERN C[C@@H](F)CC[S@](N)=O 675071709 537788324 /nfs/dbraw/zinc/78/83/24/537788324.db2.gz PDETUKQPHJVZSN-SPGJFGJESA-N 0 0 139.195 0.357 10 0 ACAERN NNc1ccc2c(n1)OC(F)(F)O2 675073283 537788714 /nfs/dbraw/zinc/78/87/14/537788714.db2.gz ILIFGRLSGXSMRB-UHFFFAOYSA-N 0 0 189.121 0.689 10 0 ACAERN CC(C)CNn1nnc2c1CCC2 675073417 537788794 /nfs/dbraw/zinc/78/87/94/537788794.db2.gz PEWQHIIWSIGPGT-UHFFFAOYSA-N 0 0 180.255 0.966 10 0 ACAERN CC(=O)N1CCCc2c1n[nH]c2CO 675073251 537788811 /nfs/dbraw/zinc/78/88/11/537788811.db2.gz HZIDQARZPXAMOM-UHFFFAOYSA-N 0 0 195.222 0.201 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H](OCC)CN1 675073021 537788834 /nfs/dbraw/zinc/78/88/34/537788834.db2.gz JUCYHGOIUXTVIM-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CN=[S@](=O)(NC)c1cccc(N)c1 675074908 537788879 /nfs/dbraw/zinc/78/88/79/537788879.db2.gz JRIKPNBVQYRRPQ-UHFFFAOYSA-N 0 0 199.279 0.860 10 0 ACAERN CCCNn1nnc2c1CCC2 675072348 537788889 /nfs/dbraw/zinc/78/88/89/537788889.db2.gz BPHZZNUQEFJRIN-UHFFFAOYSA-N 0 0 166.228 0.720 10 0 ACAERN CCOC(=O)[C@H]1C[C@H](OCC)CN1 675073019 537789003 /nfs/dbraw/zinc/78/90/03/537789003.db2.gz JUCYHGOIUXTVIM-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN Cc1nnn(NCC2CC2)c1C 675073957 537789178 /nfs/dbraw/zinc/78/91/78/537789178.db2.gz WCCXDNCBUIKPAI-UHFFFAOYSA-N 0 0 166.228 0.848 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H](OCC)CN1 675073022 537789187 /nfs/dbraw/zinc/78/91/87/537789187.db2.gz JUCYHGOIUXTVIM-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN OC[C@H]1OC[C@@H]2COCC[C@@H]21 24054827 537789388 /nfs/dbraw/zinc/78/93/88/537789388.db2.gz CNPWOWLWJXGJHZ-BIIVOSGPSA-N 0 0 158.197 0.030 10 0 ACAERN OC[C@@H]1OC[C@@H]2COCC[C@@H]21 24054825 537789408 /nfs/dbraw/zinc/78/94/08/537789408.db2.gz CNPWOWLWJXGJHZ-FXQIFTODSA-N 0 0 158.197 0.030 10 0 ACAERN C1Cc2nnn(NCC3CC3)c2C1 675072327 537789748 /nfs/dbraw/zinc/78/97/48/537789748.db2.gz BIIQWNJEYPNNHM-UHFFFAOYSA-N 0 0 178.239 0.720 10 0 ACAERN Nc1c[nH]c2ncncc12 26050377 537790063 /nfs/dbraw/zinc/79/00/63/537790063.db2.gz LHTMTQUXKMJECX-UHFFFAOYSA-N 0 0 134.142 0.540 10 0 ACAERN Nc1ccc2c(n1)OC(F)(F)O2 675073609 537790314 /nfs/dbraw/zinc/79/03/14/537790314.db2.gz MKFXJDZKUXZPSA-UHFFFAOYSA-N 0 0 174.106 0.985 10 0 ACAERN COC(=O)[C@@]1(C(C)=O)CCOC1 675072664 537790378 /nfs/dbraw/zinc/79/03/78/537790378.db2.gz BXSZTLAOHRNPDX-QMMMGPOBSA-N 0 0 172.180 0.155 10 0 ACAERN CCCNn1nnc(C)c1C 675072386 537790496 /nfs/dbraw/zinc/79/04/96/537790496.db2.gz BZJTYTMDBKKYQU-UHFFFAOYSA-N 0 0 154.217 0.848 10 0 ACAERN COC(=O)[C@]1(C(C)=O)CCOC1 675072663 537790508 /nfs/dbraw/zinc/79/05/08/537790508.db2.gz BXSZTLAOHRNPDX-MRVPVSSYSA-N 0 0 172.180 0.155 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H](OCC)CN1 675073018 537790692 /nfs/dbraw/zinc/79/06/92/537790692.db2.gz JUCYHGOIUXTVIM-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CCOCCN1CCOCC1 34489226 537790949 /nfs/dbraw/zinc/79/09/49/537790949.db2.gz HXLHUPIZECLJAP-UHFFFAOYSA-N 0 0 159.229 0.355 10 0 ACAERN CCn1cnc(C(N)=O)c1 34310942 537790994 /nfs/dbraw/zinc/79/09/94/537790994.db2.gz CHOASOWXPVAAMI-UHFFFAOYSA-N 0 0 139.158 0.002 10 0 ACAERN OC[C@H](O)c1ccc2c(c1)OCO2 34410126 537793383 /nfs/dbraw/zinc/79/33/83/537793383.db2.gz NBUXUQRAJGLTOG-ZETCQYMHSA-N 0 0 182.175 0.441 10 0 ACAERN NCc1nc2c(s1)CC(=O)CC2 675077004 537794566 /nfs/dbraw/zinc/79/45/66/537794566.db2.gz VWAIZNDFZLPKPF-UHFFFAOYSA-N 0 0 182.248 0.660 10 0 ACAERN CC(=O)CSc1nnnn1C1CC1 35045009 537795016 /nfs/dbraw/zinc/79/50/16/537795016.db2.gz GOMAYGJZSGIGJJ-UHFFFAOYSA-N 0 0 198.251 0.689 10 0 ACAERN Nc1ccc2c(c1)CC(=O)N2CCO 35322491 537795712 /nfs/dbraw/zinc/79/57/12/537795712.db2.gz GYNUWXVYISWAOZ-UHFFFAOYSA-N 0 0 192.218 0.150 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CCC[C@H](CO)C1 35218388 537797133 /nfs/dbraw/zinc/79/71/33/537797133.db2.gz SPVZRFCKXFDLNN-GUBZILKMSA-N 0 0 197.278 0.873 10 0 ACAERN CCN(CC)c1c(N)cnn(C)c1=O 35512195 537798047 /nfs/dbraw/zinc/79/80/47/537798047.db2.gz CLFOOXJRJYYLGP-UHFFFAOYSA-N 0 0 196.254 0.209 10 0 ACAERN CCCCNC(=O)Cn1cc(N)cn1 35321024 537798071 /nfs/dbraw/zinc/79/80/71/537798071.db2.gz DQRYGODJWVIZFR-UHFFFAOYSA-N 0 0 196.254 0.382 10 0 ACAERN CCC[C@@H]([NH2+]CCOCC)C(=O)[O-] 36838959 537803462 /nfs/dbraw/zinc/80/34/62/537803462.db2.gz YZWJWKULEXMSLI-MRVPVSSYSA-N 0 0 189.255 0.866 10 0 ACAERN COC[C@H](O)c1cnnn1C(C)C 675080061 537805666 /nfs/dbraw/zinc/80/56/66/537805666.db2.gz KMASLFSZXIICDI-QMMMGPOBSA-N 0 0 185.227 0.539 10 0 ACAERN CCC[C@H]([NH2+]CCOCC)C(=O)[O-] 36838957 537801588 /nfs/dbraw/zinc/80/15/88/537801588.db2.gz YZWJWKULEXMSLI-QMMMGPOBSA-N 0 0 189.255 0.866 10 0 ACAERN CCCCn1nncc1[C@H](O)COC 675080200 537803017 /nfs/dbraw/zinc/80/30/17/537803017.db2.gz MOEQNPRQVOBYCC-SECBINFHSA-N 0 0 199.254 0.758 10 0 ACAERN O[C@@H]1CCO[C@]12CCSC2 675080147 537803264 /nfs/dbraw/zinc/80/32/64/537803264.db2.gz LQIPXACBKQQEFI-RQJHMYQMSA-N 0 0 160.238 0.643 10 0 ACAERN COCC(=O)c1cnnn1C(C)(C)C 675079694 537803431 /nfs/dbraw/zinc/80/34/31/537803431.db2.gz GSPQYYAAMQXLEM-UHFFFAOYSA-N 0 0 197.238 0.862 10 0 ACAERN CC[C@H](C)n1nncc1[C@H](O)COC 675079856 537803596 /nfs/dbraw/zinc/80/35/96/537803596.db2.gz IIQCKPRVBFZFJY-IONNQARKSA-N 0 0 199.254 0.929 10 0 ACAERN O[C@H]1CCO[C@@]12CCSC2 675080144 537803623 /nfs/dbraw/zinc/80/36/23/537803623.db2.gz LQIPXACBKQQEFI-NKWVEPMBSA-N 0 0 160.238 0.643 10 0 ACAERN COC[C@H](O)c1cnnn1CC1CC1 675080285 537803724 /nfs/dbraw/zinc/80/37/24/537803724.db2.gz NFWLYUICSDZAFC-VIFPVBQESA-N 0 0 197.238 0.368 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]CC[C@@H]1F 675079588 537803821 /nfs/dbraw/zinc/80/38/21/537803821.db2.gz UUVJYBGLAIWPMT-WHFBIAKZSA-N 0 0 147.149 0.161 10 0 ACAERN CCc1noc(N)c1C=O 675080035 537803981 /nfs/dbraw/zinc/80/39/81/537803981.db2.gz LFYZFEMOVRFOTB-UHFFFAOYSA-N 0 0 140.142 0.632 10 0 ACAERN CC[C@H](C)n1nncc1[C@@H](O)COC 675079855 537804091 /nfs/dbraw/zinc/80/40/91/537804091.db2.gz 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/nfs/dbraw/zinc/80/50/63/537805063.db2.gz LZGIMXHTXOVORS-UHFFFAOYSA-N 0 0 181.195 0.442 10 0 ACAERN CC[C@@H](C)n1nncc1[C@H](O)COC 675079857 537805141 /nfs/dbraw/zinc/80/51/41/537805141.db2.gz IIQCKPRVBFZFJY-VXNVDRBHSA-N 0 0 199.254 0.929 10 0 ACAERN Cc1nc([C@H](C)NCC(N)=O)cs1 36914334 537805214 /nfs/dbraw/zinc/80/52/14/537805214.db2.gz PLEGVBIAWOVZFF-YFKPBYRVSA-N 0 0 199.279 0.587 10 0 ACAERN O[C@@H]1CCO[C@@]12CCSC2 675080145 537805419 /nfs/dbraw/zinc/80/54/19/537805419.db2.gz LQIPXACBKQQEFI-RNFRBKRXSA-N 0 0 160.238 0.643 10 0 ACAERN Cc1nc([C@@H](C)NCC(N)=O)cs1 36914333 537805597 /nfs/dbraw/zinc/80/55/97/537805597.db2.gz PLEGVBIAWOVZFF-RXMQYKEDSA-N 0 0 199.279 0.587 10 0 ACAERN COC[C@H](O)c1cnnn1C1CC1 675080190 537805951 /nfs/dbraw/zinc/80/59/51/537805951.db2.gz MHSNERJFZGMGGF-QMMMGPOBSA-N 0 0 183.211 0.293 10 0 ACAERN O=C([O-])C[C@@H]1CSC[NH2+]1 675079864 537806051 /nfs/dbraw/zinc/80/60/51/537806051.db2.gz YKTJZYDIAFXLFQ-SCSAIBSYSA-N 0 0 147.199 0.124 10 0 ACAERN COC[C@@H](O)c1cnnn1C(C)(C)C 675079668 537806083 /nfs/dbraw/zinc/80/60/83/537806083.db2.gz GJYBWNDJMKMAGP-MRVPVSSYSA-N 0 0 199.254 0.713 10 0 ACAERN O=C([O-])C[C@H]1[NH2+]CC[C@@H]1F 675079585 537806142 /nfs/dbraw/zinc/80/61/42/537806142.db2.gz UUVJYBGLAIWPMT-CRCLSJGQSA-N 0 0 147.149 0.161 10 0 ACAERN CC[C@@H](C)n1nncc1[C@@H](O)COC 675079854 537806162 /nfs/dbraw/zinc/80/61/62/537806162.db2.gz IIQCKPRVBFZFJY-APPZFPTMSA-N 0 0 199.254 0.929 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]CC[C@H]1F 675079587 537806193 /nfs/dbraw/zinc/80/61/93/537806193.db2.gz UUVJYBGLAIWPMT-UHNVWZDZSA-N 0 0 147.149 0.161 10 0 ACAERN O=C([O-])C[C@H]1[NH2+]CC[C@H]1F 675079586 537806208 /nfs/dbraw/zinc/80/62/08/537806208.db2.gz UUVJYBGLAIWPMT-RFZPGFLSSA-N 0 0 147.149 0.161 10 0 ACAERN CCCCn1nncc1[C@@H](O)COC 675080202 537806320 /nfs/dbraw/zinc/80/63/20/537806320.db2.gz MOEQNPRQVOBYCC-VIFPVBQESA-N 0 0 199.254 0.758 10 0 ACAERN COC[C@@H](O)c1cnnn1CC1CC1 675080282 537806425 /nfs/dbraw/zinc/80/64/25/537806425.db2.gz 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/nfs/dbraw/zinc/80/94/73/537809473.db2.gz BNNITEBDDDDWOA-MRVPVSSYSA-N 0 0 198.247 0.446 10 0 ACAERN COC[C@H](O)c1cnnn1C1CCC1 675081866 537809767 /nfs/dbraw/zinc/80/97/67/537809767.db2.gz XOMVVJABKDWTBM-VIFPVBQESA-N 0 0 197.238 0.683 10 0 ACAERN COCC(=O)c1cnnn1C(C)C 675080697 537809938 /nfs/dbraw/zinc/80/99/38/537809938.db2.gz SXENENZQHHMWBQ-UHFFFAOYSA-N 0 0 183.211 0.688 10 0 ACAERN [NH3+][C@H]1CCCc2cn(CC(=O)[O-])nc21 685945545 537812216 /nfs/dbraw/zinc/81/22/16/537812216.db2.gz UOTIQWHCWJQOCD-ZETCQYMHSA-N 0 0 195.222 0.304 10 0 ACAERN COC(=O)[C@H]1C[C@@H]2C[C@H](O)[C@@H]2C1 685945646 537812416 /nfs/dbraw/zinc/81/24/16/537812416.db2.gz XFLUTTJYLFPTLU-CWKFCGSDSA-N 0 0 170.208 0.566 10 0 ACAERN [NH3+][C@@H]1CCCc2cn(CC(=O)[O-])nc21 685945544 537812990 /nfs/dbraw/zinc/81/29/90/537812990.db2.gz UOTIQWHCWJQOCD-SSDOTTSWSA-N 0 0 195.222 0.304 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2C[C@H](O)[C@@H]2C1 685945649 537813296 /nfs/dbraw/zinc/81/32/96/537813296.db2.gz XFLUTTJYLFPTLU-XUTVFYLZSA-N 0 0 170.208 0.566 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2C[C@@H](O)[C@@H]2C1 685945648 537813394 /nfs/dbraw/zinc/81/33/94/537813394.db2.gz XFLUTTJYLFPTLU-WCTZXXKLSA-N 0 0 170.208 0.566 10 0 ACAERN CCCNC(=O)[C@H](C)n1ccc(N)n1 37418809 537813535 /nfs/dbraw/zinc/81/35/35/537813535.db2.gz MOWDZSZAYGYAMZ-ZETCQYMHSA-N 0 0 196.254 0.553 10 0 ACAERN CCC[C@H]([NH2+]CCOC)C(=O)[O-] 37409705 537813563 /nfs/dbraw/zinc/81/35/63/537813563.db2.gz SEECHOHSGBTUQP-ZETCQYMHSA-N 0 0 175.228 0.476 10 0 ACAERN COC(=O)[C@H]1C[C@@H]2C[C@@H](O)[C@@H]2C1 685945647 537814242 /nfs/dbraw/zinc/81/42/42/537814242.db2.gz XFLUTTJYLFPTLU-ULAWRXDQSA-N 0 0 170.208 0.566 10 0 ACAERN CC[C@H](C)NC(=O)Cn1ccc(N)n1 37418652 537814459 /nfs/dbraw/zinc/81/44/59/537814459.db2.gz CGOXQHVADRJQEC-ZETCQYMHSA-N 0 0 196.254 0.380 10 0 ACAERN CCC[C@@H]([NH2+]CCOC)C(=O)[O-] 37409706 537814660 /nfs/dbraw/zinc/81/46/60/537814660.db2.gz SEECHOHSGBTUQP-SSDOTTSWSA-N 0 0 175.228 0.476 10 0 ACAERN [NH3+]Cc1ccnc(C(=O)[O-])c1F 685946008 537815058 /nfs/dbraw/zinc/81/50/58/537815058.db2.gz IWZZUKHTDXFZIC-UHFFFAOYSA-N 0 0 170.143 0.378 10 0 ACAERN Cc1sc(CN)nc1C(N)=O 685945996 537815195 /nfs/dbraw/zinc/81/51/95/537815195.db2.gz BDNXJDHOETUZBX-UHFFFAOYSA-N 0 0 171.225 0.009 10 0 ACAERN O=C1CC(=O)N[C@H](C(F)F)C1 685946175 537815337 /nfs/dbraw/zinc/81/53/37/537815337.db2.gz DPNPFUFCQYNXDS-BYPYZUCNSA-N 0 0 163.123 0.099 10 0 ACAERN COC(=O)C1(C2(O)C=COC=C2)CC1 685945823 537815410 /nfs/dbraw/zinc/81/54/10/537815410.db2.gz BUCVKWNWXJGNBX-UHFFFAOYSA-N 0 0 196.202 0.728 10 0 ACAERN CCN(CC)C(=O)Cn1ccc(N)n1 37418658 537815462 /nfs/dbraw/zinc/81/54/62/537815462.db2.gz IJRRJXQEWRLZCS-UHFFFAOYSA-N 0 0 196.254 0.334 10 0 ACAERN CNC(=O)c1nc(CN)sc1C 685946481 537815479 /nfs/dbraw/zinc/81/54/79/537815479.db2.gz LCZYXSHAWPPQRZ-UHFFFAOYSA-N 0 0 185.252 0.270 10 0 ACAERN CCCNC(=O)[C@@H](C)n1ccc(N)n1 37418807 537815536 /nfs/dbraw/zinc/81/55/36/537815536.db2.gz MOWDZSZAYGYAMZ-SSDOTTSWSA-N 0 0 196.254 0.553 10 0 ACAERN NS(=O)(=O)C[C@@H]1C[C@@H]1C(F)F 685946506 537815734 /nfs/dbraw/zinc/81/57/34/537815734.db2.gz CBVBPCYOSQMPOW-IMJSIDKUSA-N 0 0 185.195 0.176 10 0 ACAERN CCC(=O)N[C@@H]1CC[C@]2(CO)C[C@H]12 685945948 537815862 /nfs/dbraw/zinc/81/58/62/537815862.db2.gz ACCIZWGVDOETRA-NQMVMOMDSA-N 0 0 183.251 0.674 10 0 ACAERN Cc1cn(C)nc1CN(C)CCO 685946422 537815924 /nfs/dbraw/zinc/81/59/24/537815924.db2.gz KCCUWZWLFPCMLC-UHFFFAOYSA-N 0 0 183.255 0.153 10 0 ACAERN O=C1CC2(CCCC2)[C@H](O)CN1 685946152 537816174 /nfs/dbraw/zinc/81/61/74/537816174.db2.gz LJFQYGTYJGOFCZ-SSDOTTSWSA-N 0 0 169.224 0.428 10 0 ACAERN O=C1CC2(CCCCC2)[C@H](O)CN1 685946290 537816396 /nfs/dbraw/zinc/81/63/96/537816396.db2.gz NHOQHGWLOJZOHQ-MRVPVSSYSA-N 0 0 183.251 0.818 10 0 ACAERN CCNC(=O)c1nc(CN)sc1C 685945968 537816565 /nfs/dbraw/zinc/81/65/65/537816565.db2.gz ALJOYAQRWSVWFJ-UHFFFAOYSA-N 0 0 199.279 0.660 10 0 ACAERN O=C1CC2(CCCC2)[C@@H](O)CN1 685946155 537816599 /nfs/dbraw/zinc/81/65/99/537816599.db2.gz LJFQYGTYJGOFCZ-ZETCQYMHSA-N 0 0 169.224 0.428 10 0 ACAERN O=C1CC2(CCCCC2)[C@@H](O)CN1 685946292 537816696 /nfs/dbraw/zinc/81/66/96/537816696.db2.gz NHOQHGWLOJZOHQ-QMMMGPOBSA-N 0 0 183.251 0.818 10 0 ACAERN CC[C@@H](C)NC(=O)Cn1ccc(N)n1 37418650 537816709 /nfs/dbraw/zinc/81/67/09/537816709.db2.gz CGOXQHVADRJQEC-SSDOTTSWSA-N 0 0 196.254 0.380 10 0 ACAERN CC(C)N(C)C(=O)Cn1ccc(N)n1 37418740 537816745 /nfs/dbraw/zinc/81/67/45/537816745.db2.gz CZOMDEFSDUIUBT-UHFFFAOYSA-N 0 0 196.254 0.332 10 0 ACAERN CCOCC1(S(N)(=O)=O)CCC1 685945933 537816946 /nfs/dbraw/zinc/81/69/46/537816946.db2.gz GWMXKPSPLDNVCL-UHFFFAOYSA-N 0 0 193.268 0.234 10 0 ACAERN CCC(=O)N[C@@H]1CC[C@@]2(CO)C[C@@H]12 685945950 537817071 /nfs/dbraw/zinc/81/70/71/537817071.db2.gz ACCIZWGVDOETRA-XKSSXDPKSA-N 0 0 183.251 0.674 10 0 ACAERN CC(C)C(=O)N[C@@H]1CC[C@]2(CO)C[C@H]12 685946381 537817087 /nfs/dbraw/zinc/81/70/87/537817087.db2.gz IRNCSEACBIYRQQ-FXPVBKGRSA-N 0 0 197.278 0.920 10 0 ACAERN CC(=O)c1cn(C(F)(F)CO)nn1 685946114 537817119 /nfs/dbraw/zinc/81/71/19/537817119.db2.gz KTXSDZKCCKJWQN-UHFFFAOYSA-N 0 0 191.137 0.022 10 0 ACAERN OCC(F)(F)n1cc(C2CC2)nn1 685945964 537817128 /nfs/dbraw/zinc/81/71/28/537817128.db2.gz HSZVUCBQDCJIQT-UHFFFAOYSA-N 0 0 189.165 0.697 10 0 ACAERN CNS(=O)(=O)C[C@@H]1C[C@@H]1C(F)F 685946528 537817200 /nfs/dbraw/zinc/81/72/00/537817200.db2.gz CEVAKDHDBIAZBR-WHFBIAKZSA-N 0 0 199.222 0.437 10 0 ACAERN CNC(=O)[C@@H]1C[C@H](C)O[C@H](C)C1 685945890 537817306 /nfs/dbraw/zinc/81/73/06/537817306.db2.gz DYLHHYVBBCCZTQ-JIGDXULJSA-N 0 0 171.240 0.936 10 0 ACAERN CC(C)C(=O)N[C@@H]1CC[C@@]2(CO)C[C@@H]12 685946384 537817365 /nfs/dbraw/zinc/81/73/65/537817365.db2.gz IRNCSEACBIYRQQ-NGZCFLSTSA-N 0 0 197.278 0.920 10 0 ACAERN O=C1CC(=O)N[C@@H](C(F)F)C1 685946180 537817429 /nfs/dbraw/zinc/81/74/29/537817429.db2.gz DPNPFUFCQYNXDS-SCSAIBSYSA-N 0 0 163.123 0.099 10 0 ACAERN O=C(N[C@@H]1CC[C@]2(CO)C[C@H]12)C1CC1 685946738 537818200 /nfs/dbraw/zinc/81/82/00/537818200.db2.gz MXNMDFWOKHBHIV-FXPVBKGRSA-N 0 0 195.262 0.674 10 0 ACAERN CNS(=O)(=O)C[C@H](C)C1CC1 685946864 537818219 /nfs/dbraw/zinc/81/82/19/537818219.db2.gz DJWUBGMQLJEJCC-LURJTMIESA-N 0 0 177.269 0.582 10 0 ACAERN O=C(N[C@@H]1CC[C@@]2(CO)C[C@@H]12)C1CC1 685946749 537818443 /nfs/dbraw/zinc/81/84/43/537818443.db2.gz MXNMDFWOKHBHIV-NGZCFLSTSA-N 0 0 195.262 0.674 10 0 ACAERN CCn1cnnc1C(C)=O 685947228 537818756 /nfs/dbraw/zinc/81/87/56/537818756.db2.gz HQSYUSZUSNJRLG-UHFFFAOYSA-N 0 0 139.158 0.501 10 0 ACAERN CC(C)(C)OC(=O)Cn1cc(N)nn1 685947009 537818837 /nfs/dbraw/zinc/81/88/37/537818837.db2.gz ZHGDRUDZVGGLIP-UHFFFAOYSA-N 0 0 198.226 0.202 10 0 ACAERN CC(=O)N[C@@H]1CC[C@@]2(CO)C[C@@H]12 685947001 537818907 /nfs/dbraw/zinc/81/89/07/537818907.db2.gz PQBZOTJATBMSRY-YIZRAAEISA-N 0 0 169.224 0.284 10 0 ACAERN CCN(CCO)Cc1nn(C)cc1C 685946824 537819088 /nfs/dbraw/zinc/81/90/88/537819088.db2.gz NYRMPBOATKGQRC-UHFFFAOYSA-N 0 0 197.282 0.543 10 0 ACAERN COc1nsc(OC)c1CO 685946643 537819254 /nfs/dbraw/zinc/81/92/54/537819254.db2.gz DICCLJJYAHCYGY-UHFFFAOYSA-N 0 0 175.209 0.653 10 0 ACAERN CCc1nnc(NC(C)=O)[n-]c1=O 685946620 537819408 /nfs/dbraw/zinc/81/94/08/537819408.db2.gz UIRCNPIUBLYTEU-UHFFFAOYSA-N 0 0 182.183 0.098 10 0 ACAERN CCNC(=O)c1cc(N)cc(O)c1 685947324 537819438 /nfs/dbraw/zinc/81/94/38/537819438.db2.gz JIGFTLJTCMQLDH-UHFFFAOYSA-N 0 0 180.207 0.724 10 0 ACAERN CCNS(=O)(=O)C[C@H](C)C1CC1 685947345 537819559 /nfs/dbraw/zinc/81/95/59/537819559.db2.gz JPSZNWVDDPHVSR-ZETCQYMHSA-N 0 0 191.296 0.972 10 0 ACAERN CNS(=O)(=O)C[C@@H](C)C1CC1 685946865 537819630 /nfs/dbraw/zinc/81/96/30/537819630.db2.gz DJWUBGMQLJEJCC-ZCFIWIBFSA-N 0 0 177.269 0.582 10 0 ACAERN COc1nsc(OC)c1C(N)=O 685946953 537819714 /nfs/dbraw/zinc/81/97/14/537819714.db2.gz HGJWKJOYRATKJB-UHFFFAOYSA-N 0 0 188.208 0.259 10 0 ACAERN CC(=O)N[C@@H]1CC[C@]2(CO)C[C@H]12 685946999 537819779 /nfs/dbraw/zinc/81/97/79/537819779.db2.gz PQBZOTJATBMSRY-IWSPIJDZSA-N 0 0 169.224 0.284 10 0 ACAERN C[C@H]1C[C@@H](C(N)=O)C[C@@H](C)O1 685946979 537820096 /nfs/dbraw/zinc/82/00/96/537820096.db2.gz YCPISZGBSQGAQM-ZMONIFLSSA-N 0 0 157.213 0.675 10 0 ACAERN Cn1nnc(C(C)(C)C)c1C=O 685946988 537820419 /nfs/dbraw/zinc/82/04/19/537820419.db2.gz PGLJXOSPZXZWLE-UHFFFAOYSA-N 0 0 167.212 0.925 10 0 ACAERN CNS(=O)(=O)C1(COC)CCC1 685946906 537820523 /nfs/dbraw/zinc/82/05/23/537820523.db2.gz GJGFZHCKEXYBQZ-UHFFFAOYSA-N 0 0 193.268 0.105 10 0 ACAERN CCc1cn(C(F)(F)CO)nn1 685946931 537820547 /nfs/dbraw/zinc/82/05/47/537820547.db2.gz XJJFLUSLCZPHFD-UHFFFAOYSA-N 0 0 177.154 0.382 10 0 ACAERN COC(=O)C(=O)NCC(C)(C)C1CC1 685947462 537820568 /nfs/dbraw/zinc/82/05/68/537820568.db2.gz KQQXKRWBKSQCGP-UHFFFAOYSA-N 0 0 199.250 0.712 10 0 ACAERN NC(=O)Cc1cccc2nsnc12 685947483 537820574 /nfs/dbraw/zinc/82/05/74/537820574.db2.gz OJTDPKXYUZWNHJ-UHFFFAOYSA-N 0 0 193.231 0.719 10 0 ACAERN Cc1sc(CN)nc1C(=O)N(C)C 685946608 537820669 /nfs/dbraw/zinc/82/06/69/537820669.db2.gz LOTHFTUXDNKREV-UHFFFAOYSA-N 0 0 199.279 0.612 10 0 ACAERN CCNS(=O)(=O)C[C@@H](C)C1CC1 685947341 537820965 /nfs/dbraw/zinc/82/09/65/537820965.db2.gz JPSZNWVDDPHVSR-SSDOTTSWSA-N 0 0 191.296 0.972 10 0 ACAERN COc1nn(C(C)C)cc1CO 685948445 537822122 /nfs/dbraw/zinc/82/21/22/537822122.db2.gz OIDZUKITGQEMBZ-UHFFFAOYSA-N 0 0 170.212 0.965 10 0 ACAERN NC(=O)[C@@H]1CO[C@@H]2CCCC[C@H]12 685947868 537822309 /nfs/dbraw/zinc/82/23/09/537822309.db2.gz SLLBNPOGKXLHMQ-BWZBUEFSSA-N 0 0 169.224 0.677 10 0 ACAERN O=C1Nc2ncc(O)cc2CO1 685947688 537822336 /nfs/dbraw/zinc/82/23/36/537822336.db2.gz OCPBMDOHQXPJBS-UHFFFAOYSA-N 0 0 166.136 0.849 10 0 ACAERN CCn1cc(CO)c(OC)n1 685948267 537822669 /nfs/dbraw/zinc/82/26/69/537822669.db2.gz FBCLGMIZSPIMAE-UHFFFAOYSA-N 0 0 156.185 0.404 10 0 ACAERN CC(=O)NC[C@@H](CO)C(F)(F)F 685948059 537822748 /nfs/dbraw/zinc/82/27/48/537822748.db2.gz VVPXOTAPZCRTLH-YFKPBYRVSA-N 0 0 185.145 0.293 10 0 ACAERN CCC(=O)NC[C@@H](CO)C(F)(F)F 685947636 537823030 /nfs/dbraw/zinc/82/30/30/537823030.db2.gz QCNKJSXEZPKJFB-YFKPBYRVSA-N 0 0 199.172 0.683 10 0 ACAERN CC(=O)NC[C@H](CO)C(F)(F)F 685948056 537823381 /nfs/dbraw/zinc/82/33/81/537823381.db2.gz VVPXOTAPZCRTLH-RXMQYKEDSA-N 0 0 185.145 0.293 10 0 ACAERN NC(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]12 685947875 537823415 /nfs/dbraw/zinc/82/34/15/537823415.db2.gz SLLBNPOGKXLHMQ-XLPZGREQSA-N 0 0 169.224 0.677 10 0 ACAERN CCC(=O)NC[C@H](CO)C(F)(F)F 685947634 537823558 /nfs/dbraw/zinc/82/35/58/537823558.db2.gz QCNKJSXEZPKJFB-RXMQYKEDSA-N 0 0 199.172 0.683 10 0 ACAERN NC(=O)[C@@H]1CO[C@H]2CCCC[C@@H]21 685947872 537823709 /nfs/dbraw/zinc/82/37/09/537823709.db2.gz SLLBNPOGKXLHMQ-PRJMDXOYSA-N 0 0 169.224 0.677 10 0 ACAERN NC(=O)[C@@H]1CO[C@H]2CCCC[C@H]21 685947874 537823815 /nfs/dbraw/zinc/82/38/15/537823815.db2.gz SLLBNPOGKXLHMQ-RNJXMRFFSA-N 0 0 169.224 0.677 10 0 ACAERN CN1C(=S)N=NC1c1cocn1 685949686 537824905 /nfs/dbraw/zinc/82/49/05/537824905.db2.gz HFJKPNFDIBGXCQ-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN C[C@@H](CS(=O)(=O)N(C)C)C1CC1 685948721 537824975 /nfs/dbraw/zinc/82/49/75/537824975.db2.gz AULNZVBOPFFBCK-ZETCQYMHSA-N 0 0 191.296 0.924 10 0 ACAERN NC(=O)c1nnc(-c2ccns2)o1 685948655 537825099 /nfs/dbraw/zinc/82/50/99/537825099.db2.gz DJCHFMURQNXLCG-UHFFFAOYSA-N 0 0 196.191 0.292 10 0 ACAERN Cn1ncc(N)c1-c1cccc(N)n1 685948631 537826997 /nfs/dbraw/zinc/82/69/97/537826997.db2.gz RQCWTPZPJRJZKO-UHFFFAOYSA-N 0 0 189.222 0.647 10 0 ACAERN [NH3+]C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)[O-] 685949235 537827011 /nfs/dbraw/zinc/82/70/11/537827011.db2.gz MQHITIRGWLWDPI-FKSUSPILSA-N 0 0 169.224 0.692 10 0 ACAERN [NH3+]C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1C(=O)[O-] 685949237 537827584 /nfs/dbraw/zinc/82/75/84/537827584.db2.gz MQHITIRGWLWDPI-YWIQKCBGSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@H](CS(=O)(=O)N(C)C)C1CC1 685948719 537827800 /nfs/dbraw/zinc/82/78/00/537827800.db2.gz AULNZVBOPFFBCK-SSDOTTSWSA-N 0 0 191.296 0.924 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1ncc(N)n1 685952871 537835410 /nfs/dbraw/zinc/83/54/10/537835410.db2.gz QZYOXXIUKGIVJH-PHDIDXHHSA-N 0 0 152.201 0.516 10 0 ACAERN CC(C)COC[C@@H]([NH3+])C(=O)[O-] 39058246 537828159 /nfs/dbraw/zinc/82/81/59/537828159.db2.gz WOWUEKKBANWFSQ-ZCFIWIBFSA-N 0 0 161.201 0.071 10 0 ACAERN OC[C@@H]1C[C@@H]2C[C@H](O)[C@@H]2C1 685950114 537828385 /nfs/dbraw/zinc/82/83/85/537828385.db2.gz IFEAHWHQZLQJRE-XUTVFYLZSA-N 0 0 142.198 0.386 10 0 ACAERN C[C@@H]1C[NH2+]CCN1C[C@@H]1C[C@H]1C(=O)[O-] 685950727 537828484 /nfs/dbraw/zinc/82/84/84/537828484.db2.gz XDTMEIWBVWQOSQ-HRDYMLBCSA-N 0 0 198.266 0.001 10 0 ACAERN C[N@H+](C[C@H]1C[C@@H]1C(=O)[O-])C1CC1 685950186 537828666 /nfs/dbraw/zinc/82/86/66/537828666.db2.gz JWIRZJKAIAYZKI-SVRRBLITSA-N 0 0 169.224 0.801 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H]2C[C@H](O)[C@@H]2C1 685950787 537828797 /nfs/dbraw/zinc/82/87/97/537828797.db2.gz ZDOIUWFRDMKEPT-XAVMHZPKSA-N 0 0 184.235 0.957 10 0 ACAERN C[N@H+](C[C@H]1C[C@H]1C(=O)[O-])C1CC1 685950150 537828970 /nfs/dbraw/zinc/82/89/70/537828970.db2.gz JWIRZJKAIAYZKI-HTRCEHHLSA-N 0 0 169.224 0.801 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H]2C[C@@H](O)[C@@H]2C1 685950785 537829007 /nfs/dbraw/zinc/82/90/07/537829007.db2.gz ZDOIUWFRDMKEPT-BZNPZCIMSA-N 0 0 184.235 0.957 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]2C[C@@H](O)[C@@H]2C1 685950786 537829192 /nfs/dbraw/zinc/82/91/92/537829192.db2.gz ZDOIUWFRDMKEPT-FNCVBFRFSA-N 0 0 184.235 0.957 10 0 ACAERN COC12CCC(C(=O)[O-])(CC1)[C@@H]([NH3+])C2 685949822 537829210 /nfs/dbraw/zinc/82/92/10/537829210.db2.gz CZEAJYLMVQEHQV-WFRXLMHJSA-N 0 0 199.250 0.748 10 0 ACAERN C[N@H+](C[C@@H]1C[C@@H]1C(=O)[O-])C1CC1 685950187 537829306 /nfs/dbraw/zinc/82/93/06/537829306.db2.gz JWIRZJKAIAYZKI-XPUUQOCRSA-N 0 0 169.224 0.801 10 0 ACAERN OCc1nnc(-c2ccns2)o1 685949753 537829415 /nfs/dbraw/zinc/82/94/15/537829415.db2.gz CCMSOSWYBJIANP-UHFFFAOYSA-N 0 0 183.192 0.685 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]2C[C@H](O)[C@@H]2C1 685950784 537829472 /nfs/dbraw/zinc/82/94/72/537829472.db2.gz ZDOIUWFRDMKEPT-BGZDPUMWSA-N 0 0 184.235 0.957 10 0 ACAERN CC1(C)OC[C@H]([C@@H]2C[C@@H]2CO)O1 38671543 537829535 /nfs/dbraw/zinc/82/95/35/537829535.db2.gz AUDQJVXATOSXSF-BWZBUEFSSA-N 0 0 172.224 0.766 10 0 ACAERN CN1C(=S)N=NC1c1cnoc1 685950168 537829540 /nfs/dbraw/zinc/82/95/40/537829540.db2.gz QPCMGWKZGMFKPM-UHFFFAOYSA-N 0 0 182.208 0.759 10 0 ACAERN COC12CCC(C(N)=O)(CC1)C(=O)C2 685950095 537829570 /nfs/dbraw/zinc/82/95/70/537829570.db2.gz HHVISDXBGYCYAF-UHFFFAOYSA-N 0 0 197.234 0.390 10 0 ACAERN C[C@@H]1C[NH2+]CCN1C[C@H]1C[C@@H]1C(=O)[O-] 685950726 537829608 /nfs/dbraw/zinc/82/96/08/537829608.db2.gz XDTMEIWBVWQOSQ-HLTSFMKQSA-N 0 0 198.266 0.001 10 0 ACAERN COC12CCC(C(=O)[O-])(CC1)[C@H]([NH3+])C2 685949821 537829668 /nfs/dbraw/zinc/82/96/68/537829668.db2.gz CZEAJYLMVQEHQV-CUUXFQNZSA-N 0 0 199.250 0.748 10 0 ACAERN CCC[C@]1(C(=O)[O-])C[NH2+]CCO1 685950056 537829682 /nfs/dbraw/zinc/82/96/82/537829682.db2.gz GDPXMZBRZLGDQP-MRVPVSSYSA-N 0 0 173.212 0.230 10 0 ACAERN CCN1C(=S)N=NC1C1COC1 685949942 537829813 /nfs/dbraw/zinc/82/98/13/537829813.db2.gz KDDKCCNAKYQESZ-UHFFFAOYSA-N 0 0 185.252 0.701 10 0 ACAERN C[C@@H]1C[NH2+]CCN1C[C@@H]1C[C@@H]1C(=O)[O-] 685950729 537829835 /nfs/dbraw/zinc/82/98/35/537829835.db2.gz XDTMEIWBVWQOSQ-VGMNWLOBSA-N 0 0 198.266 0.001 10 0 ACAERN C[C@@H]1C[NH2+]CCN1C[C@H]1C[C@H]1C(=O)[O-] 685950728 537829936 /nfs/dbraw/zinc/82/99/36/537829936.db2.gz XDTMEIWBVWQOSQ-IWSPIJDZSA-N 0 0 198.266 0.001 10 0 ACAERN CN1C(=S)N=NC1C1COC1 685949952 537830024 /nfs/dbraw/zinc/83/00/24/537830024.db2.gz KVRQERXYXHRBFA-UHFFFAOYSA-N 0 0 171.225 0.218 10 0 ACAERN CCC[C@@]1(C(=O)[O-])C[NH2+]CCO1 685950059 537830116 /nfs/dbraw/zinc/83/01/16/537830116.db2.gz GDPXMZBRZLGDQP-QMMMGPOBSA-N 0 0 173.212 0.230 10 0 ACAERN OC[C@H]1C[C@@H]2C[C@H](O)[C@@H]2C1 685950111 537830254 /nfs/dbraw/zinc/83/02/54/537830254.db2.gz IFEAHWHQZLQJRE-OSMVPFSASA-N 0 0 142.198 0.386 10 0 ACAERN Nc1cnn(CCC2CC2)n1 685951288 537830639 /nfs/dbraw/zinc/83/06/39/537830639.db2.gz WJBQVGICZGPHAM-UHFFFAOYSA-N 0 0 152.201 0.660 10 0 ACAERN Nc1cnn(C/C=C/Cl)n1 685951125 537830953 /nfs/dbraw/zinc/83/09/53/537830953.db2.gz LPNNKANUOVSBOZ-OWOJBTEDSA-N 0 0 158.592 0.613 10 0 ACAERN Cc1ccc(N)c(=O)o1 38540074 537831126 /nfs/dbraw/zinc/83/11/26/537831126.db2.gz PYPHSZBRYUOVRD-UHFFFAOYSA-N 0 0 125.127 0.530 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc(N)nn1 685951026 537831162 /nfs/dbraw/zinc/83/11/62/537831162.db2.gz AMIIODKUERHYGC-WDSKDSINSA-N 0 0 152.201 0.516 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc(N)nn1 685951024 537831205 /nfs/dbraw/zinc/83/12/05/537831205.db2.gz AMIIODKUERHYGC-PHDIDXHHSA-N 0 0 152.201 0.516 10 0 ACAERN CCCOCn1cc(N)cn1 685951286 537831211 /nfs/dbraw/zinc/83/12/11/537831211.db2.gz WIBPLXOGGFPTCW-UHFFFAOYSA-N 0 0 155.201 0.849 10 0 ACAERN Nc1cnn(CC2CC2)n1 685951171 537831926 /nfs/dbraw/zinc/83/19/26/537831926.db2.gz NTQKNBINCJLTMJ-UHFFFAOYSA-N 0 0 138.174 0.270 10 0 ACAERN CCCCn1ncc(N)n1 685951276 537831956 /nfs/dbraw/zinc/83/19/56/537831956.db2.gz VFOUOJPUFVZDTQ-UHFFFAOYSA-N 0 0 140.190 0.660 10 0 ACAERN CC[C@H](C)Cn1ncc(N)n1 685951299 537832286 /nfs/dbraw/zinc/83/22/86/537832286.db2.gz YYDIVDGZYBLNSU-LURJTMIESA-N 0 0 154.217 0.906 10 0 ACAERN C/C=C/Cn1ncc(N)n1 685951103 537832344 /nfs/dbraw/zinc/83/23/44/537832344.db2.gz IXYPBJPDZZRBAL-NSCUHMNNSA-N 0 0 138.174 0.436 10 0 ACAERN Nc1cnn(CC(F)F)n1 685951110 537832683 /nfs/dbraw/zinc/83/26/83/537832683.db2.gz KIHHSUJCKWBSKH-UHFFFAOYSA-N 0 0 148.116 0.125 10 0 ACAERN CCCOCn1ccc(N)n1 685951239 537832748 /nfs/dbraw/zinc/83/27/48/537832748.db2.gz QDQGRYDVRMYCNT-UHFFFAOYSA-N 0 0 155.201 0.849 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc(N)nn1 685951025 537832889 /nfs/dbraw/zinc/83/28/89/537832889.db2.gz AMIIODKUERHYGC-RITPCOANSA-N 0 0 152.201 0.516 10 0 ACAERN CSCCn1ncc(N)n1 685951055 537832957 /nfs/dbraw/zinc/83/29/57/537832957.db2.gz DWKIIDKWVXGCGP-UHFFFAOYSA-N 0 0 158.230 0.223 10 0 ACAERN Nc1cnn(CCCF)n1 685951284 537833148 /nfs/dbraw/zinc/83/31/48/537833148.db2.gz VSOWDCSGRUEORW-UHFFFAOYSA-N 0 0 144.153 0.220 10 0 ACAERN CC[C@@H](C)Cn1ncc(N)n1 685951303 537833309 /nfs/dbraw/zinc/83/33/09/537833309.db2.gz YYDIVDGZYBLNSU-ZCFIWIBFSA-N 0 0 154.217 0.906 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc(N)nn1 685951023 537833376 /nfs/dbraw/zinc/83/33/76/537833376.db2.gz AMIIODKUERHYGC-NTSWFWBYSA-N 0 0 152.201 0.516 10 0 ACAERN CCCOCn1cnc(N)n1 685951312 537833379 /nfs/dbraw/zinc/83/33/79/537833379.db2.gz ZVMMHXFILCHGHI-UHFFFAOYSA-N 0 0 156.189 0.244 10 0 ACAERN CC(C)=CCn1ncc(N)n1 685951142 537833410 /nfs/dbraw/zinc/83/34/10/537833410.db2.gz MLVQDVCDVUYNOS-UHFFFAOYSA-N 0 0 152.201 0.827 10 0 ACAERN Nc1cnn(CC2CCC2)n1 685951261 537833712 /nfs/dbraw/zinc/83/37/12/537833712.db2.gz SETQYTSDLUNEFO-UHFFFAOYSA-N 0 0 152.201 0.660 10 0 ACAERN CC(C)(F)Cn1cnc(N)n1 685951308 537833800 /nfs/dbraw/zinc/83/38/00/537833800.db2.gz ZHUBHAKULNBSHC-UHFFFAOYSA-N 0 0 158.180 0.608 10 0 ACAERN CCCOCn1cc(N)nn1 685952540 537834441 /nfs/dbraw/zinc/83/44/41/537834441.db2.gz NOPNUFPFAOIWDS-UHFFFAOYSA-N 0 0 156.189 0.244 10 0 ACAERN CC[C@@](C)([NH3+])c1n[nH]nc1C(=O)[O-] 685952727 537834643 /nfs/dbraw/zinc/83/46/43/537834643.db2.gz BZIZKMUVWNIFRT-SSDOTTSWSA-N 0 0 184.199 0.087 10 0 ACAERN CC[C@](C)([NH3+])c1n[nH]nc1C(=O)[O-] 685952734 537834689 /nfs/dbraw/zinc/83/46/89/537834689.db2.gz BZIZKMUVWNIFRT-ZETCQYMHSA-N 0 0 184.199 0.087 10 0 ACAERN C[C@H]1C[C@H]1Cn1ncc(N)n1 685952874 537834695 /nfs/dbraw/zinc/83/46/95/537834695.db2.gz QZYOXXIUKGIVJH-WDSKDSINSA-N 0 0 152.201 0.516 10 0 ACAERN COC(=O)c1n[nH]nc1[C@H]1CCOC1 685953125 537834878 /nfs/dbraw/zinc/83/48/78/537834878.db2.gz GIDCGCOTZPGKLN-YFKPBYRVSA-N 0 0 197.194 0.095 10 0 ACAERN Cc1n[nH]c2c1CS(=O)(=O)CC2 685952303 537834942 /nfs/dbraw/zinc/83/49/42/537834942.db2.gz DXKUYRNWCTYXFO-UHFFFAOYSA-N 0 0 186.236 0.189 10 0 ACAERN CCCOCn1ncc(N)n1 685952207 537834956 /nfs/dbraw/zinc/83/49/56/537834956.db2.gz AKWMDMHKEGDCMJ-UHFFFAOYSA-N 0 0 156.189 0.244 10 0 ACAERN CCSCCn1ncc(N)n1 685952482 537835068 /nfs/dbraw/zinc/83/50/68/537835068.db2.gz MRMPRFCWCYEEJH-UHFFFAOYSA-N 0 0 172.257 0.613 10 0 ACAERN CC(C)(C)Cn1cc(N)nn1 685952275 537835256 /nfs/dbraw/zinc/83/52/56/537835256.db2.gz CRBKYAROVWTEOT-UHFFFAOYSA-N 0 0 154.217 0.906 10 0 ACAERN CCC[C@@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685952805 537835296 /nfs/dbraw/zinc/83/52/96/537835296.db2.gz CJBYPFMHXIOEPC-SCSAIBSYSA-N 0 0 184.199 0.303 10 0 ACAERN CCC[C@@H]([NH3+])c1[n-]nnc1C(=O)OC 685953077 537835502 /nfs/dbraw/zinc/83/55/02/537835502.db2.gz FOUSJBNUPLXWOU-RXMQYKEDSA-N 0 0 198.226 0.391 10 0 ACAERN CC(C)C[C@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953020 537835519 /nfs/dbraw/zinc/83/55/19/537835519.db2.gz FJPVBRUXZOUQSQ-YFKPBYRVSA-N 0 0 198.226 0.549 10 0 ACAERN C[C@H]1C[C@@H]1Cn1ncc(N)n1 685952869 537836160 /nfs/dbraw/zinc/83/61/60/537836160.db2.gz QZYOXXIUKGIVJH-NTSWFWBYSA-N 0 0 152.201 0.516 10 0 ACAERN CCC[C@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685952801 537836270 /nfs/dbraw/zinc/83/62/70/537836270.db2.gz CJBYPFMHXIOEPC-BYPYZUCNSA-N 0 0 184.199 0.303 10 0 ACAERN C[NH+](C)CCCS(=O)[O-] 39433825 537836536 /nfs/dbraw/zinc/83/65/36/537836536.db2.gz ODWRUPZEYREJDK-UHFFFAOYSA-N 0 0 151.231 0.160 10 0 ACAERN CCC[C@H]([NH3+])c1[n-]nnc1C(=O)OC 685953079 537836545 /nfs/dbraw/zinc/83/65/45/537836545.db2.gz FOUSJBNUPLXWOU-YFKPBYRVSA-N 0 0 198.226 0.391 10 0 ACAERN CC(C)OCn1ncc(N)n1 685952488 537836594 /nfs/dbraw/zinc/83/65/94/537836594.db2.gz MWPBXIWKWDXMIW-UHFFFAOYSA-N 0 0 156.189 0.243 10 0 ACAERN CC[C@H]([NH3+])c1[n-]nnc1C(=O)OC 685952735 537836600 /nfs/dbraw/zinc/83/66/00/537836600.db2.gz BZWIVYZPQZSHFQ-BYPYZUCNSA-N 0 0 184.199 0.001 10 0 ACAERN Nc1cnn(CCCCF)n1 685952325 537836773 /nfs/dbraw/zinc/83/67/73/537836773.db2.gz GCZCXXLMAQWXCX-UHFFFAOYSA-N 0 0 158.180 0.610 10 0 ACAERN CC[C@@H]([NH3+])c1[n-]nnc1C(=O)OC 685952741 537836827 /nfs/dbraw/zinc/83/68/27/537836827.db2.gz BZWIVYZPQZSHFQ-SCSAIBSYSA-N 0 0 184.199 0.001 10 0 ACAERN Nc1cn(C/C=C/Cl)nn1 685952205 537837249 /nfs/dbraw/zinc/83/72/49/537837249.db2.gz AKRUVAKAKOTYNG-OWOJBTEDSA-N 0 0 158.592 0.613 10 0 ACAERN CSCCCn1ncc(N)n1 685952345 537837288 /nfs/dbraw/zinc/83/72/88/537837288.db2.gz GTKGIFXOJRHCLT-UHFFFAOYSA-N 0 0 172.257 0.613 10 0 ACAERN C[C@@H]1C[C@H]1Cn1ncc(N)n1 685952872 537838046 /nfs/dbraw/zinc/83/80/46/537838046.db2.gz QZYOXXIUKGIVJH-RITPCOANSA-N 0 0 152.201 0.516 10 0 ACAERN COC(=O)c1n[nH]nc1[C@@H]1CCOC1 685953121 537838283 /nfs/dbraw/zinc/83/82/83/537838283.db2.gz GIDCGCOTZPGKLN-RXMQYKEDSA-N 0 0 197.194 0.095 10 0 ACAERN CC(C)C[C@@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953016 537838349 /nfs/dbraw/zinc/83/83/49/537838349.db2.gz FJPVBRUXZOUQSQ-RXMQYKEDSA-N 0 0 198.226 0.549 10 0 ACAERN CC(C)(F)Cn1cc(N)nn1 685952323 537838365 /nfs/dbraw/zinc/83/83/65/537838365.db2.gz GAUYAOAOZNWEEG-UHFFFAOYSA-N 0 0 158.180 0.608 10 0 ACAERN CC[C@@H](C)[C@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953907 537838950 /nfs/dbraw/zinc/83/89/50/537838950.db2.gz JHZNTTYTIRJOQO-UHNVWZDZSA-N 0 0 198.226 0.549 10 0 ACAERN C[C@@H]1CC[NH2+][C@@H]1c1n[nH]nc1C(=O)[O-] 685953805 537839228 /nfs/dbraw/zinc/83/92/28/537839228.db2.gz NEUJEPBYBZCZKW-UHNVWZDZSA-N 0 0 196.210 0.173 10 0 ACAERN CC[NH2+]C[C@H](C)c1n[nH]nc1C(=O)[O-] 685953433 537839170 /nfs/dbraw/zinc/83/91/70/537839170.db2.gz KCGSWYGYHFSWSY-YFKPBYRVSA-N 0 0 198.226 0.216 10 0 ACAERN CC[C@@H](C)[C@@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953901 537839680 /nfs/dbraw/zinc/83/96/80/537839680.db2.gz JHZNTTYTIRJOQO-RFZPGFLSSA-N 0 0 198.226 0.549 10 0 ACAERN CC(F)(F)Cn1ncc(N)n1 685953227 537839803 /nfs/dbraw/zinc/83/98/03/537839803.db2.gz UWPKLWLYDWINLS-UHFFFAOYSA-N 0 0 162.143 0.516 10 0 ACAERN C/C=C/Cn1cc(N)nn1 685953598 537840222 /nfs/dbraw/zinc/84/02/22/537840222.db2.gz WWLCSKBDQLYRMR-NSCUHMNNSA-N 0 0 138.174 0.436 10 0 ACAERN [NH3+][C@H](c1n[nH]nc1C(=O)[O-])C1CCC1 685953429 537840268 /nfs/dbraw/zinc/84/02/68/537840268.db2.gz JYLKPZYAAAODLC-YFKPBYRVSA-N 0 0 196.210 0.303 10 0 ACAERN CC(C)[C@@H](C[NH3+])c1n[nH]nc1C(=O)[O-] 685953278 537840278 /nfs/dbraw/zinc/84/02/78/537840278.db2.gz IOPVYOBPZPAENO-RXMQYKEDSA-N 0 0 198.226 0.201 10 0 ACAERN C[C@H]1CC[NH2+][C@@H]1c1n[nH]nc1C(=O)[O-] 685953806 537840285 /nfs/dbraw/zinc/84/02/85/537840285.db2.gz NEUJEPBYBZCZKW-WHFBIAKZSA-N 0 0 196.210 0.173 10 0 ACAERN CCOCCc1n[nH]nc1C(=O)OC 685953503 537840295 /nfs/dbraw/zinc/84/02/95/537840295.db2.gz KYUPTPYVOORMAU-UHFFFAOYSA-N 0 0 199.210 0.170 10 0 ACAERN COC(=O)c1n[nH]nc1[C@@H]1CCCO1 685953525 537840353 /nfs/dbraw/zinc/84/03/53/537840353.db2.gz LJFLPIMBGDLHBS-YFKPBYRVSA-N 0 0 197.194 0.443 10 0 ACAERN [NH3+][C@@H](c1n[nH]nc1C(=O)[O-])C1CCC1 685953428 537840725 /nfs/dbraw/zinc/84/07/25/537840725.db2.gz JYLKPZYAAAODLC-RXMQYKEDSA-N 0 0 196.210 0.303 10 0 ACAERN CC[C@H](C)[C@@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953899 537840826 /nfs/dbraw/zinc/84/08/26/537840826.db2.gz JHZNTTYTIRJOQO-CRCLSJGQSA-N 0 0 198.226 0.549 10 0 ACAERN CC(C)[C@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953327 537840894 /nfs/dbraw/zinc/84/08/94/537840894.db2.gz GRQPMGPBJTUIRW-BYPYZUCNSA-N 0 0 184.199 0.159 10 0 ACAERN CC(C)[C@H](C[NH3+])c1n[nH]nc1C(=O)[O-] 685953283 537841111 /nfs/dbraw/zinc/84/11/11/537841111.db2.gz IOPVYOBPZPAENO-YFKPBYRVSA-N 0 0 198.226 0.201 10 0 ACAERN CC(C)OCn1cc(N)nn1 685953625 537841142 /nfs/dbraw/zinc/84/11/42/537841142.db2.gz XOWNUGQXIWHDDV-UHFFFAOYSA-N 0 0 156.189 0.243 10 0 ACAERN CC(C)=CCn1cc(N)nn1 685953751 537841298 /nfs/dbraw/zinc/84/12/98/537841298.db2.gz ZQHQUDCAUVQRPK-UHFFFAOYSA-N 0 0 152.201 0.827 10 0 ACAERN CC[NH2+][C@H](C)Cc1n[nH]nc1C(=O)[O-] 685953798 537841375 /nfs/dbraw/zinc/84/13/75/537841375.db2.gz NEHFEMZZFBSLLK-RXMQYKEDSA-N 0 0 198.226 0.043 10 0 ACAERN CC[NH2+]C[C@@H](C)c1n[nH]nc1C(=O)[O-] 685953431 537841422 /nfs/dbraw/zinc/84/14/22/537841422.db2.gz KCGSWYGYHFSWSY-RXMQYKEDSA-N 0 0 198.226 0.216 10 0 ACAERN COC(=O)c1nn[n-]c1[C@@H]([NH3+])C(C)C 685953809 537841570 /nfs/dbraw/zinc/84/15/70/537841570.db2.gz NJBPKQWNMSFQGB-YFKPBYRVSA-N 0 0 198.226 0.247 10 0 ACAERN CC(C)[C@@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953334 537841658 /nfs/dbraw/zinc/84/16/58/537841658.db2.gz GRQPMGPBJTUIRW-SCSAIBSYSA-N 0 0 184.199 0.159 10 0 ACAERN CC(C)(F)Cn1ncc(N)n1 685953591 537841764 /nfs/dbraw/zinc/84/17/64/537841764.db2.gz WTYCFAPNKXAZNL-UHFFFAOYSA-N 0 0 158.180 0.608 10 0 ACAERN CC[NH2+][C@@H](C)Cc1n[nH]nc1C(=O)[O-] 685953800 537841786 /nfs/dbraw/zinc/84/17/86/537841786.db2.gz NEHFEMZZFBSLLK-YFKPBYRVSA-N 0 0 198.226 0.043 10 0 ACAERN CC(C)N1CCC(=O)C12COC2 685953336 537841796 /nfs/dbraw/zinc/84/17/96/537841796.db2.gz GRRFVZAFLIYWCL-UHFFFAOYSA-N 0 0 169.224 0.439 10 0 ACAERN C[C@@H]1CC[NH2+][C@H]1c1n[nH]nc1C(=O)[O-] 685953804 537841923 /nfs/dbraw/zinc/84/19/23/537841923.db2.gz NEUJEPBYBZCZKW-RFZPGFLSSA-N 0 0 196.210 0.173 10 0 ACAERN O=C(CCCCO)N1CCCC1 41168410 537842011 /nfs/dbraw/zinc/84/20/11/537842011.db2.gz FZAQRLFSSAELLU-UHFFFAOYSA-N 0 0 171.240 0.771 10 0 ACAERN CC[C@H](C)[C@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953909 537842028 /nfs/dbraw/zinc/84/20/28/537842028.db2.gz JHZNTTYTIRJOQO-WHFBIAKZSA-N 0 0 198.226 0.549 10 0 ACAERN CCOC(=O)c1n[nH]nc1C1COC1 685953886 537842127 /nfs/dbraw/zinc/84/21/27/537842127.db2.gz OJENSPJZSDNJBY-UHFFFAOYSA-N 0 0 197.194 0.095 10 0 ACAERN COC(=O)c1n[nH]nc1-c1ccoc1 685953579 537842315 /nfs/dbraw/zinc/84/23/15/537842315.db2.gz MJRYYGKOFGFHRE-UHFFFAOYSA-N 0 0 193.162 0.851 10 0 ACAERN COC(=O)c1nn[n-]c1[C@H]([NH3+])C(C)C 685953807 537842384 /nfs/dbraw/zinc/84/23/84/537842384.db2.gz NJBPKQWNMSFQGB-RXMQYKEDSA-N 0 0 198.226 0.247 10 0 ACAERN C[C@H]1CC[NH2+][C@H]1c1n[nH]nc1C(=O)[O-] 685953801 537842492 /nfs/dbraw/zinc/84/24/92/537842492.db2.gz NEUJEPBYBZCZKW-CRCLSJGQSA-N 0 0 196.210 0.173 10 0 ACAERN COC(=O)c1n[nH]nc1[C@H]1CCCO1 685953524 537842600 /nfs/dbraw/zinc/84/26/00/537842600.db2.gz LJFLPIMBGDLHBS-RXMQYKEDSA-N 0 0 197.194 0.443 10 0 ACAERN COC(=O)c1n[nH]nc1C(C)(C)OC 685954076 537843165 /nfs/dbraw/zinc/84/31/65/537843165.db2.gz QHDCDLVXVSMUNL-UHFFFAOYSA-N 0 0 199.210 0.473 10 0 ACAERN CCOC(=O)c1nn[n-]c1[C@@H]1CC[NH2+]1 685954014 537843527 /nfs/dbraw/zinc/84/35/27/537843527.db2.gz PUQVIZVIDBJCMU-YFKPBYRVSA-N 0 0 196.210 0.016 10 0 ACAERN COC[C@@H](C)c1n[nH]nc1C(=O)OC 685954069 537843971 /nfs/dbraw/zinc/84/39/71/537843971.db2.gz QFWWMVXPNWVUKP-RXMQYKEDSA-N 0 0 199.210 0.341 10 0 ACAERN CCCC[C@@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953937 537844009 /nfs/dbraw/zinc/84/40/09/537844009.db2.gz JUHAHQRZSCVRTR-RXMQYKEDSA-N 0 0 198.226 0.693 10 0 ACAERN COC[C@H](C)c1n[nH]nc1C(=O)OC 685954073 537844678 /nfs/dbraw/zinc/84/46/78/537844678.db2.gz QFWWMVXPNWVUKP-YFKPBYRVSA-N 0 0 199.210 0.341 10 0 ACAERN CC(C)(C)OC(=O)c1nn[n-]c1C[NH3+] 685954139 537845164 /nfs/dbraw/zinc/84/51/64/537845164.db2.gz SQPGDUMWDPCLPU-UHFFFAOYSA-N 0 0 198.226 0.219 10 0 ACAERN CCOC(=O)c1nn[n-]c1[C@H]1CC[NH2+]1 685954010 537846290 /nfs/dbraw/zinc/84/62/90/537846290.db2.gz PUQVIZVIDBJCMU-RXMQYKEDSA-N 0 0 196.210 0.016 10 0 ACAERN CCCC[C@H]([NH3+])c1n[nH]nc1C(=O)[O-] 685953965 537846394 /nfs/dbraw/zinc/84/63/94/537846394.db2.gz JUHAHQRZSCVRTR-YFKPBYRVSA-N 0 0 198.226 0.693 10 0 ACAERN CN1CCC(=O)C12CCC(=O)CC2 685954335 537846499 /nfs/dbraw/zinc/84/64/99/537846499.db2.gz LVVVPDASPLMYCH-UHFFFAOYSA-N 0 0 181.235 0.773 10 0 ACAERN O=C([O-])c1n[nH]nc1[C@@H]1CCCC[NH2+]1 685954842 537847830 /nfs/dbraw/zinc/84/78/30/537847830.db2.gz QAUHLWMPRYQCHM-YFKPBYRVSA-N 0 0 196.210 0.318 10 0 ACAERN COC(=O)c1n[nH]nc1[C@@H]1C[C@@H]1C 685954449 537847217 /nfs/dbraw/zinc/84/72/17/537847217.db2.gz SKDAETONFLGSPA-CRCLSJGQSA-N 0 0 181.195 0.715 10 0 ACAERN O=C([O-])c1n[nH]nc1[C@H]1CCCC[NH2+]1 685954831 537850026 /nfs/dbraw/zinc/85/00/26/537850026.db2.gz QAUHLWMPRYQCHM-RXMQYKEDSA-N 0 0 196.210 0.318 10 0 ACAERN CCOC(=O)c1nn[n-]c1[C@H]([NH3+])CC 685954620 537848885 /nfs/dbraw/zinc/84/88/85/537848885.db2.gz UYRVYJGSVDTHIR-RXMQYKEDSA-N 0 0 198.226 0.391 10 0 ACAERN CC[C@@H](C)[NH2+]Cc1n[nH]nc1C(=O)[O-] 685954615 537849247 /nfs/dbraw/zinc/84/92/47/537849247.db2.gz UWGLGADYEITNAK-RXMQYKEDSA-N 0 0 198.226 0.391 10 0 ACAERN CC[C@H](C)[NH2+]Cc1n[nH]nc1C(=O)[O-] 685954619 537849760 /nfs/dbraw/zinc/84/97/60/537849760.db2.gz UWGLGADYEITNAK-YFKPBYRVSA-N 0 0 198.226 0.391 10 0 ACAERN CCOC(=O)c1nn[n-]c1[C@@H]([NH3+])CC 685954622 537849991 /nfs/dbraw/zinc/84/99/91/537849991.db2.gz UYRVYJGSVDTHIR-YFKPBYRVSA-N 0 0 198.226 0.391 10 0 ACAERN [NH3+]CCCSCC(F)(F)C(=O)[O-] 685956065 537850312 /nfs/dbraw/zinc/85/03/12/537850312.db2.gz LXEUEQWKXGVRGC-UHFFFAOYSA-N 0 0 199.222 0.788 10 0 ACAERN CCOC(=O)C(F)(F)CN(O)CC 685955898 537850506 /nfs/dbraw/zinc/85/05/06/537850506.db2.gz SNBXFAMKJYJETJ-UHFFFAOYSA-N 0 0 197.181 0.896 10 0 ACAERN C[C@@H](C[NH3+])SCC(F)(F)C(=O)[O-] 685955844 537850761 /nfs/dbraw/zinc/85/07/61/537850761.db2.gz FHWOFRFEOIMXIP-BYPYZUCNSA-N 0 0 199.222 0.787 10 0 ACAERN CCCN1CCC(=O)C12COC2 685955291 537850958 /nfs/dbraw/zinc/85/09/58/537850958.db2.gz XIDQCNJRSIHNBE-UHFFFAOYSA-N 0 0 169.224 0.440 10 0 ACAERN C[NH2+]CCSCC(F)(F)C(=O)[O-] 685955952 537851160 /nfs/dbraw/zinc/85/11/60/537851160.db2.gz VKLWDILUSVWFEQ-UHFFFAOYSA-N 0 0 199.222 0.659 10 0 ACAERN CCOC(=O)C(F)(F)CN(C)O 685955535 537851333 /nfs/dbraw/zinc/85/13/33/537851333.db2.gz HMFNWSZSACMDAU-UHFFFAOYSA-N 0 0 183.154 0.506 10 0 ACAERN Cc1cc(OCC(F)(F)CN)n[nH]1 685955505 537851581 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153.185 0.595 10 0 ACAERN CNCC(F)(F)CN1C[C@H]2C[C@H]2C1 685957960 537861827 /nfs/dbraw/zinc/86/18/27/537861827.db2.gz MMGWCIQJNPJOPA-OCAPTIKFSA-N 0 0 190.237 0.793 10 0 ACAERN C[C@@H](c1cccnc1)S(N)(=O)=O 50350296 537861948 /nfs/dbraw/zinc/86/19/48/537861948.db2.gz XFIVBNLGWQGIAN-LURJTMIESA-N 0 0 186.236 0.431 10 0 ACAERN C[C@@H](c1ccncc1)S(N)(=O)=O 50350292 537861964 /nfs/dbraw/zinc/86/19/64/537861964.db2.gz XDLXEUPGUBNBOX-LURJTMIESA-N 0 0 186.236 0.431 10 0 ACAERN NS(=O)(=O)Cc1ccc(Cl)o1 50350649 537862056 /nfs/dbraw/zinc/86/20/56/537862056.db2.gz YNHJELAAFYDZTB-UHFFFAOYSA-N 0 0 195.627 0.722 10 0 ACAERN C[C@H](c1cccnc1)S(N)(=O)=O 50350297 537862273 /nfs/dbraw/zinc/86/22/73/537862273.db2.gz XFIVBNLGWQGIAN-ZCFIWIBFSA-N 0 0 186.236 0.431 10 0 ACAERN C[C@H](c1ccncc1)S(N)(=O)=O 50350294 537862433 /nfs/dbraw/zinc/86/24/33/537862433.db2.gz XDLXEUPGUBNBOX-ZCFIWIBFSA-N 0 0 186.236 0.431 10 0 ACAERN C[C@H]1CC(=O)NC12CCOCC2 685959922 537862820 /nfs/dbraw/zinc/86/28/20/537862820.db2.gz VJELPSWRUXBREY-ZETCQYMHSA-N 0 0 169.224 0.692 10 0 ACAERN COC(=O)CNCCC[C@@H](C)OC 685961004 537862836 /nfs/dbraw/zinc/86/28/36/537862836.db2.gz LRYXMJOPGPFPSB-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN CCCc1nccn1CCO 59899753 537863080 /nfs/dbraw/zinc/86/30/80/537863080.db2.gz DBRMULWRNWNWHN-UHFFFAOYSA-N 0 0 154.213 0.828 10 0 ACAERN Cc1cc2[nH+]cc(N)n2cc1C(=O)[O-] 685959970 537863245 /nfs/dbraw/zinc/86/32/45/537863245.db2.gz WVCTUYITOACSBD-UHFFFAOYSA-N 0 0 191.190 0.923 10 0 ACAERN C[C@@H]1CC(=O)NC12CCOCC2 685959921 537863489 /nfs/dbraw/zinc/86/34/89/537863489.db2.gz VJELPSWRUXBREY-SSDOTTSWSA-N 0 0 169.224 0.692 10 0 ACAERN COc1nscc1C(=O)CN 685959370 537863722 /nfs/dbraw/zinc/86/37/22/537863722.db2.gz SSQPIYMTNNKNLQ-UHFFFAOYSA-N 0 0 172.209 0.293 10 0 ACAERN Cc1nnc(-c2cc(N)n[nH]2)n1C 70647453 537864037 /nfs/dbraw/zinc/86/40/37/537864037.db2.gz KQYNKRPMUKYKMR-UHFFFAOYSA-N 0 0 178.199 0.096 10 0 ACAERN CCC(=O)c1cc(N)n(C)n1 685962789 537870605 /nfs/dbraw/zinc/87/06/05/537870605.db2.gz TZUDCADYDOLHFK-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])[C@](C)(C(=O)[O-])C1 685959196 537864571 /nfs/dbraw/zinc/86/45/71/537864571.db2.gz KQHXAJGBOQPIJS-GKROBHDKSA-N 0 0 157.213 0.835 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])[C@@](C)(C(=O)[O-])C1 685959193 537864630 /nfs/dbraw/zinc/86/46/30/537864630.db2.gz KQHXAJGBOQPIJS-CHKWXVPMSA-N 0 0 157.213 0.835 10 0 ACAERN CC(=O)c1cnc(CN)s1 685962398 537871984 /nfs/dbraw/zinc/87/19/84/537871984.db2.gz GPRDAZDAIHKEFF-UHFFFAOYSA-N 0 0 156.210 0.804 10 0 ACAERN C[C@@H]1C[C@@H]([NH3+])[C@@](C)(C(=O)[O-])C1 685959198 537864993 /nfs/dbraw/zinc/86/49/93/537864993.db2.gz KQHXAJGBOQPIJS-JKMUOGBPSA-N 0 0 157.213 0.835 10 0 ACAERN COC(=O)CNCCC[C@H](C)OC 685961005 537865246 /nfs/dbraw/zinc/86/52/46/537865246.db2.gz LRYXMJOPGPFPSB-QMMMGPOBSA-N 0 0 189.255 0.564 10 0 ACAERN Nc1cn(C[C@H]2CCCO2)cn1 74336247 537865664 /nfs/dbraw/zinc/86/56/64/537865664.db2.gz GAKDHCJIPZETPY-SSDOTTSWSA-N 0 0 167.212 0.644 10 0 ACAERN CC1(C)CC[C@](O)(C(=O)[O-])[C@H]([NH3+])C1 685961566 537865911 /nfs/dbraw/zinc/86/59/11/537865911.db2.gz TVQVSNBRIFZATO-HZGVNTEJSA-N 0 0 187.239 0.340 10 0 ACAERN COCCOCCn1ccc(N)n1 70946188 537865980 /nfs/dbraw/zinc/86/59/80/537865980.db2.gz SKXCMNMMGVIJDT-UHFFFAOYSA-N 0 0 185.227 0.128 10 0 ACAERN CC(C)[C@]1(CO)C[C@@H]1CO 685961034 537866099 /nfs/dbraw/zinc/86/60/99/537866099.db2.gz MZEGINJHEVFALR-HTQZYQBOSA-N 0 0 144.214 0.633 10 0 ACAERN CC(C)[C@]1(CO)C[C@H]1CO 685961035 537866371 /nfs/dbraw/zinc/86/63/71/537866371.db2.gz MZEGINJHEVFALR-JGVFFNPUSA-N 0 0 144.214 0.633 10 0 ACAERN CC(C)[C@@]1(CO)C[C@H]1CO 685961038 537866496 /nfs/dbraw/zinc/86/64/96/537866496.db2.gz MZEGINJHEVFALR-YUMQZZPRSA-N 0 0 144.214 0.633 10 0 ACAERN Nc1cn(Cc2ccncc2)cn1 74309182 537866688 /nfs/dbraw/zinc/86/66/88/537866688.db2.gz ZIOJXYPOVQYARJ-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN COCCCOCCn1ccc(N)n1 70946273 537866841 /nfs/dbraw/zinc/86/68/41/537866841.db2.gz UHBCRZFUHMPKNG-UHFFFAOYSA-N 0 0 199.254 0.518 10 0 ACAERN Nc1ccn(CCOCC2CC2)n1 70946233 537866895 /nfs/dbraw/zinc/86/68/95/537866895.db2.gz OSRQOXVKQHEVMU-UHFFFAOYSA-N 0 0 181.239 0.892 10 0 ACAERN CC1(C)CC[C@](O)(C(=O)[O-])[C@@H]([NH3+])C1 685961567 537866977 /nfs/dbraw/zinc/86/69/77/537866977.db2.gz TVQVSNBRIFZATO-IMTBSYHQSA-N 0 0 187.239 0.340 10 0 ACAERN CC1(C)CC[C@@](O)(C(=O)[O-])[C@H]([NH3+])C1 685961568 537867034 /nfs/dbraw/zinc/86/70/34/537867034.db2.gz TVQVSNBRIFZATO-MUWHJKNJSA-N 0 0 187.239 0.340 10 0 ACAERN CCOCCOCCn1ccc(N)n1 70946191 537867109 /nfs/dbraw/zinc/86/71/09/537867109.db2.gz SLGNBWMXCJGWLJ-UHFFFAOYSA-N 0 0 199.254 0.518 10 0 ACAERN Nc1cn(C[C@@H]2CCCO2)cn1 74336245 537867253 /nfs/dbraw/zinc/86/72/53/537867253.db2.gz GAKDHCJIPZETPY-ZETCQYMHSA-N 0 0 167.212 0.644 10 0 ACAERN CCCNC(=O)Cn1nc(N)cc1C 72338175 537868176 /nfs/dbraw/zinc/86/81/76/537868176.db2.gz IOCZSTNWNCSOGX-UHFFFAOYSA-N 0 0 196.254 0.300 10 0 ACAERN Nc1cn(Cc2ccccn2)cn1 74309180 537868234 /nfs/dbraw/zinc/86/82/34/537868234.db2.gz KYAXBGHBXJYQNC-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN CC(C)[C@@]1(CO)C[C@@H]1CO 685961037 537868360 /nfs/dbraw/zinc/86/83/60/537868360.db2.gz MZEGINJHEVFALR-SFYZADRCSA-N 0 0 144.214 0.633 10 0 ACAERN NCC(F)(F)C(=O)C1CC1 685962255 537868425 /nfs/dbraw/zinc/86/84/25/537868425.db2.gz AFRHFQBDPMPOFL-UHFFFAOYSA-N 0 0 149.140 0.560 10 0 ACAERN CC1(C)CC[C@@](O)(C(=O)[O-])[C@@H]([NH3+])C1 685961569 537868514 /nfs/dbraw/zinc/86/85/14/537868514.db2.gz TVQVSNBRIFZATO-RCOVLWMOSA-N 0 0 187.239 0.340 10 0 ACAERN CCCOCCn1ccc(N)n1 70946261 537868913 /nfs/dbraw/zinc/86/89/13/537868913.db2.gz CABVQAYVOMPEJG-UHFFFAOYSA-N 0 0 169.228 0.892 10 0 ACAERN O=C([O-])c1cn([C@H]2CC[NH2+]C2)cn1 76605017 537869753 /nfs/dbraw/zinc/86/97/53/537869753.db2.gz TXYSJQSNGLCGEU-LURJTMIESA-N 0 0 181.195 0.116 10 0 ACAERN CC(=O)c1cc(N)nn1C 685962807 537870060 /nfs/dbraw/zinc/87/00/60/537870060.db2.gz VIQVZECVFTWJTJ-UHFFFAOYSA-N 0 0 139.158 0.205 10 0 ACAERN NCC(F)(F)C(=O)CC1CC1 685962439 537870219 /nfs/dbraw/zinc/87/02/19/537870219.db2.gz IESNXGSHISHNRQ-UHFFFAOYSA-N 0 0 163.167 0.950 10 0 ACAERN C[C@@H]1Nc2ccc(N)cc2C[C@@H]1O 685962943 537870579 /nfs/dbraw/zinc/87/05/79/537870579.db2.gz BEBIWWALTQHBIB-WKEGUHRASA-N 0 0 178.235 0.986 10 0 ACAERN CC(=O)C(F)(F)[C@@H](N)C1CC1 685962717 537870631 /nfs/dbraw/zinc/87/06/31/537870631.db2.gz QPATZNXGTWECAO-LURJTMIESA-N 0 0 163.167 0.948 10 0 ACAERN CCC(=O)c1c(N)cnn1C 685962351 537870665 /nfs/dbraw/zinc/87/06/65/537870665.db2.gz DTSDKXAGJZJHPY-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN CCNCC(=O)c1nccs1 685962644 537870722 /nfs/dbraw/zinc/87/07/22/537870722.db2.gz MWRIOHOQOGPKON-UHFFFAOYSA-N 0 0 170.237 0.935 10 0 ACAERN C[C@@H]1Nc2ccc(N)cc2C[C@H]1O 685962942 537870797 /nfs/dbraw/zinc/87/07/97/537870797.db2.gz BEBIWWALTQHBIB-QUBYGPBYSA-N 0 0 178.235 0.986 10 0 ACAERN COCC(=O)c1cnc(N)s1 685962479 537870864 /nfs/dbraw/zinc/87/08/64/537870864.db2.gz JYLZORNKVQCPDQ-UHFFFAOYSA-N 0 0 172.209 0.554 10 0 ACAERN CCC(=O)c1cc(N)nn1C 685962808 537870937 /nfs/dbraw/zinc/87/09/37/537870937.db2.gz VNBWFBUVLVIPOL-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN O=C([O-])c1cn([C@@H]2CC[NH2+]C2)cn1 76605013 537871023 /nfs/dbraw/zinc/87/10/23/537871023.db2.gz TXYSJQSNGLCGEU-ZCFIWIBFSA-N 0 0 181.195 0.116 10 0 ACAERN CC(=O)C(F)(F)[C@H](N)C1CC1 685962718 537871054 /nfs/dbraw/zinc/87/10/54/537871054.db2.gz QPATZNXGTWECAO-ZCFIWIBFSA-N 0 0 163.167 0.948 10 0 ACAERN N[C@H](CC(=O)C1CC1)C(F)F 685962473 537871393 /nfs/dbraw/zinc/87/13/93/537871393.db2.gz JMUAIPAKOMJEOZ-RXMQYKEDSA-N 0 0 163.167 0.948 10 0 ACAERN C[C@H]1Nc2ccc(N)cc2C[C@H]1O 685962941 537871418 /nfs/dbraw/zinc/87/14/18/537871418.db2.gz BEBIWWALTQHBIB-LHLIQPBNSA-N 0 0 178.235 0.986 10 0 ACAERN C[C@H]1Nc2ccc(N)cc2C[C@@H]1O 685962940 537871539 /nfs/dbraw/zinc/87/15/39/537871539.db2.gz BEBIWWALTQHBIB-LDWIPMOCSA-N 0 0 178.235 0.986 10 0 ACAERN CC(C)C[C@@H]1CNC(=O)CN1 75542900 537871548 /nfs/dbraw/zinc/87/15/48/537871548.db2.gz AFBPLPMOIDXYMR-SSDOTTSWSA-N 0 0 156.229 0.121 10 0 ACAERN CCC(=O)c1nn(C)cc1N 685962899 537871738 /nfs/dbraw/zinc/87/17/38/537871738.db2.gz ZIAUIVHWTVIHPU-UHFFFAOYSA-N 0 0 153.185 0.595 10 0 ACAERN NCC(F)(F)C(=O)C1CCC1 685962897 537871753 /nfs/dbraw/zinc/87/17/53/537871753.db2.gz ZBAJKKQHTROQGC-UHFFFAOYSA-N 0 0 163.167 0.950 10 0 ACAERN N[C@@H](CC(=O)C1CC1)C(F)F 685962474 537871973 /nfs/dbraw/zinc/87/19/73/537871973.db2.gz JMUAIPAKOMJEOZ-YFKPBYRVSA-N 0 0 163.167 0.948 10 0 ACAERN CC(C)C(=O)NCc1csc(N)n1 74801308 537872323 /nfs/dbraw/zinc/87/23/23/537872323.db2.gz VXOBLPBMZYZFEV-UHFFFAOYSA-N 0 0 199.279 0.998 10 0 ACAERN Nc1nc(CNC(=O)C2CC2)cs1 74801309 537872680 /nfs/dbraw/zinc/87/26/80/537872680.db2.gz PQUPIUSSJUJZCV-UHFFFAOYSA-N 0 0 197.263 0.752 10 0 ACAERN CCN(CC)C(=O)Cn1cnc(N)c1 685964303 537873022 /nfs/dbraw/zinc/87/30/22/537873022.db2.gz TWAQYNCJDKDNNB-UHFFFAOYSA-N 0 0 196.254 0.334 10 0 ACAERN CC(=O)NCc1csc(N)n1 74801305 537873164 /nfs/dbraw/zinc/87/31/64/537873164.db2.gz BWAZTWREDCBUEB-UHFFFAOYSA-N 0 0 171.225 0.361 10 0 ACAERN CN(C)C(=O)CCCn1cnc(N)c1 685964308 537873222 /nfs/dbraw/zinc/87/32/22/537873222.db2.gz VQMCNZLHCGRVHW-UHFFFAOYSA-N 0 0 196.254 0.334 10 0 ACAERN CCOC(=O)C(C)(C)n1cnc(N)c1 685964284 537873240 /nfs/dbraw/zinc/87/32/40/537873240.db2.gz IIISHCHJEXSJHE-UHFFFAOYSA-N 0 0 197.238 0.764 10 0 ACAERN CC(=O)Cc1csc(N)n1 74342531 537873278 /nfs/dbraw/zinc/87/32/78/537873278.db2.gz MGTFCPWYTKWULX-UHFFFAOYSA-N 0 0 156.210 0.857 10 0 ACAERN CCC(=O)NCc1csc(N)n1 74801306 537873285 /nfs/dbraw/zinc/87/32/85/537873285.db2.gz GBZUJDCNTZKLLA-UHFFFAOYSA-N 0 0 185.252 0.752 10 0 ACAERN CC(C)NC(=O)[C@@H](C)n1cnc(N)c1 685964193 537873424 /nfs/dbraw/zinc/87/34/24/537873424.db2.gz KKKYCTFGOROLFB-SSDOTTSWSA-N 0 0 196.254 0.551 10 0 ACAERN CCCNC(=O)[C@H](C)n1cnc(N)c1 685964281 537873442 /nfs/dbraw/zinc/87/34/42/537873442.db2.gz GWOWHDWLWPWYQM-ZETCQYMHSA-N 0 0 196.254 0.553 10 0 ACAERN CC[C@@H](C)NC(=O)Cn1cnc(N)c1 685964191 537873465 /nfs/dbraw/zinc/87/34/65/537873465.db2.gz KDFLUDXDDWASGX-SSDOTTSWSA-N 0 0 196.254 0.380 10 0 ACAERN CC[C@H](C)NC(=O)Cn1cnc(N)c1 685964192 537873530 /nfs/dbraw/zinc/87/35/30/537873530.db2.gz KDFLUDXDDWASGX-ZETCQYMHSA-N 0 0 196.254 0.380 10 0 ACAERN C=C(OCC)c1cnc2n1CCNC2 685964984 537873555 /nfs/dbraw/zinc/87/35/55/537873555.db2.gz JMQYVCFHOTVMDB-UHFFFAOYSA-N 0 0 193.250 0.994 10 0 ACAERN CC(C)(C)NC(=O)Cn1cnc(N)c1 685964271 537873654 /nfs/dbraw/zinc/87/36/54/537873654.db2.gz BTKQSRDQLVFLOF-UHFFFAOYSA-N 0 0 196.254 0.380 10 0 ACAERN COCCOCCCn1cnc(N)c1 685964162 537873837 /nfs/dbraw/zinc/87/38/37/537873837.db2.gz CWHVXSUBUKISMF-UHFFFAOYSA-N 0 0 199.254 0.518 10 0 ACAERN CC(C)N(C)C(=O)Cn1cnc(N)c1 685964212 537874107 /nfs/dbraw/zinc/87/41/07/537874107.db2.gz ORMZRUZVCNDFDJ-UHFFFAOYSA-N 0 0 196.254 0.332 10 0 ACAERN COCCCOCCn1cnc(N)c1 685964197 537874157 /nfs/dbraw/zinc/87/41/57/537874157.db2.gz KXBVAWMRDLDJQN-UHFFFAOYSA-N 0 0 199.254 0.518 10 0 ACAERN CC(C)NC(=O)[C@H](C)n1cnc(N)c1 685964194 537874177 /nfs/dbraw/zinc/87/41/77/537874177.db2.gz KKKYCTFGOROLFB-ZETCQYMHSA-N 0 0 196.254 0.551 10 0 ACAERN CCCNC(=O)[C@@H](C)n1cnc(N)c1 685964280 537874228 /nfs/dbraw/zinc/87/42/28/537874228.db2.gz GWOWHDWLWPWYQM-SSDOTTSWSA-N 0 0 196.254 0.553 10 0 ACAERN CCCc1nccn1C[C@H]([NH3+])C(=O)[O-] 78703013 537875118 /nfs/dbraw/zinc/87/51/18/537875118.db2.gz MHTHAWKRJFYICD-ZETCQYMHSA-N 0 0 197.238 0.248 10 0 ACAERN CC(C)NC(=O)CCn1cnc(N)c1 685964293 537874326 /nfs/dbraw/zinc/87/43/26/537874326.db2.gz LTALBLJVUOAUQC-UHFFFAOYSA-N 0 0 196.254 0.380 10 0 ACAERN CC(C)CNC(=O)Cn1cnc(N)c1 685964309 537874805 /nfs/dbraw/zinc/87/48/05/537874805.db2.gz WCGMKWDHRFMFGT-UHFFFAOYSA-N 0 0 196.254 0.238 10 0 ACAERN CCCCNC(=O)Cn1cnc(N)c1 685964296 537875218 /nfs/dbraw/zinc/87/52/18/537875218.db2.gz NJCNULDSACBVQB-UHFFFAOYSA-N 0 0 196.254 0.382 10 0 ACAERN CC[C@H](C)[S@@](N)=O 78071626 537875436 /nfs/dbraw/zinc/87/54/36/537875436.db2.gz YOMWYEITAAOYEC-MHTLYPKNSA-N 0 0 121.205 0.407 10 0 ACAERN CCNC(=O)OC1CC1 78470058 537875628 /nfs/dbraw/zinc/87/56/28/537875628.db2.gz IYHKMDWPQCZYNE-UHFFFAOYSA-N 0 0 129.159 0.895 10 0 ACAERN CC(=O)N[C@H]1Cc2ccccc2[C@@H]1[NH3+] 82200915 537875649 /nfs/dbraw/zinc/87/56/49/537875649.db2.gz RVFBXLKNSRRABZ-QWRGUYRKSA-N 0 0 190.246 0.747 10 0 ACAERN OCCc1cccc2c1OCCO2 79184565 537875835 /nfs/dbraw/zinc/87/58/35/537875835.db2.gz LVSNBQMNJUMKLD-UHFFFAOYSA-N 0 0 180.203 0.993 10 0 ACAERN Cc1ccc2c(c1)S(=O)(=O)C[C@H]2N 685965703 537875946 /nfs/dbraw/zinc/87/59/46/537875946.db2.gz PGOUIYUERWPVOI-MRVPVSSYSA-N 0 0 197.259 0.782 10 0 ACAERN COC[C@@H](C)n1cc([O-])c([C@H](C)[NH3+])n1 685965556 537875989 /nfs/dbraw/zinc/87/59/89/537875989.db2.gz JOZRVZALLLPUNJ-RQJHMYQMSA-N 0 0 199.254 0.816 10 0 ACAERN C[C@H]([NH3+])c1nn(C2CC2)cc1[O-] 685965502 537876030 /nfs/dbraw/zinc/87/60/30/537876030.db2.gz HCLVVTLMMQQVMH-YFKPBYRVSA-N 0 0 167.212 0.943 10 0 ACAERN C[C@@H](O)Cn1cc2ccc(N)cc2n1 685965837 537876239 /nfs/dbraw/zinc/87/62/39/537876239.db2.gz VHJWOYDIEYXVAZ-SSDOTTSWSA-N 0 0 191.234 0.999 10 0 ACAERN COC[C@@H](C)n1cc([O-])c([C@@H](C)[NH3+])n1 685965555 537876188 /nfs/dbraw/zinc/87/61/88/537876188.db2.gz JOZRVZALLLPUNJ-RNFRBKRXSA-N 0 0 199.254 0.816 10 0 ACAERN CC[C@@H](C)[S@](N)=O 78071621 537876204 /nfs/dbraw/zinc/87/62/04/537876204.db2.gz YOMWYEITAAOYEC-FBCQKBJTSA-N 0 0 121.205 0.407 10 0 ACAERN Nc1ncn(CCc2ccns2)n1 709994499 537876291 /nfs/dbraw/zinc/87/62/91/537876291.db2.gz AFPPJWNCHFKHMV-UHFFFAOYSA-N 0 0 195.251 0.560 10 0 ACAERN COCCn1cc([O-])c([C@@H](C)[NH3+])n1 685965464 537876314 /nfs/dbraw/zinc/87/63/14/537876314.db2.gz FNWPVJVOSROLTN-ZCFIWIBFSA-N 0 0 185.227 0.255 10 0 ACAERN CCCOCn1cccc(N)c1=O 709722365 537876415 /nfs/dbraw/zinc/87/64/15/537876415.db2.gz YYGWBCATWBCOQD-UHFFFAOYSA-N 0 0 182.223 0.815 10 0 ACAERN COC[C@@H](C)n1cc([O-])c(C(C)=O)n1 685965479 537876560 /nfs/dbraw/zinc/87/65/60/537876560.db2.gz GQHATQPNPKANHO-ZCFIWIBFSA-N 0 0 198.222 0.999 10 0 ACAERN Cc1ccc2c(c1)S(=O)(=O)C[C@@H]2N 685965704 537876601 /nfs/dbraw/zinc/87/66/01/537876601.db2.gz PGOUIYUERWPVOI-QMMMGPOBSA-N 0 0 197.259 0.782 10 0 ACAERN C[C@H]1C[C@H]1C(=O)NCC[C@@H](C)O 80048168 537876607 /nfs/dbraw/zinc/87/66/07/537876607.db2.gz LSDQJCTXVOXPJA-XLPZGREQSA-N 0 0 171.240 0.530 10 0 ACAERN CC(=O)n1nc(C)c(C[NH3+])c1C 82254453 537876706 /nfs/dbraw/zinc/87/67/06/537876706.db2.gz AFBOASKGKDOWKH-UHFFFAOYSA-N 0 0 167.212 0.619 10 0 ACAERN CCn1cc([O-])c([C@@H](C)[NH3+])n1 685965352 537876731 /nfs/dbraw/zinc/87/67/31/537876731.db2.gz AXAFUEDSMHHVRU-RXMQYKEDSA-N 0 0 155.201 0.628 10 0 ACAERN C[C@@H]([NH3+])c1nn([C@@H]2CCOC2)cc1[O-] 685965566 537876774 /nfs/dbraw/zinc/87/67/74/537876774.db2.gz JVLUMFJXRAVDBU-RNFRBKRXSA-N 0 0 197.238 0.570 10 0 ACAERN Nc1ccc2c(c1)[C@H](N)CS2(=O)=O 685965788 537876806 /nfs/dbraw/zinc/87/68/06/537876806.db2.gz SZHKPWKKVFZSDP-SSDOTTSWSA-N 0 0 198.247 0.056 10 0 ACAERN C[C@H](O)Cn1cc2ccc(N)cc2n1 685965838 537876877 /nfs/dbraw/zinc/87/68/77/537876877.db2.gz VHJWOYDIEYXVAZ-ZETCQYMHSA-N 0 0 191.234 0.999 10 0 ACAERN C[C@@H]1NC(=O)Oc2cn(C)nc21 685965393 537876996 /nfs/dbraw/zinc/87/69/96/537876996.db2.gz CFIVNCOBRRWGLN-BYPYZUCNSA-N 0 0 167.168 0.583 10 0 ACAERN CCCc1nccn1C[C@@H]([NH3+])C(=O)[O-] 78703017 537877016 /nfs/dbraw/zinc/87/70/16/537877016.db2.gz MHTHAWKRJFYICD-SSDOTTSWSA-N 0 0 197.238 0.248 10 0 ACAERN C[C@H]([NH3+])c1nn(CC(F)F)cc1[O-] 685965384 537877058 /nfs/dbraw/zinc/87/70/58/537877058.db2.gz CCHOBGATWZFYLF-BYPYZUCNSA-N 0 0 191.181 0.874 10 0 ACAERN C[C@@H]([NH3+])c1nn(C2CC2)cc1[O-] 685965501 537877095 /nfs/dbraw/zinc/87/70/95/537877095.db2.gz HCLVVTLMMQQVMH-RXMQYKEDSA-N 0 0 167.212 0.943 10 0 ACAERN C[C@H]([NH3+])c1nn([C@H]2CCOC2)cc1[O-] 685965564 537877356 /nfs/dbraw/zinc/87/73/56/537877356.db2.gz JVLUMFJXRAVDBU-BQBZGAKWSA-N 0 0 197.238 0.570 10 0 ACAERN COCCn1cc([O-])c([C@H](C)[NH3+])n1 685965463 537877420 /nfs/dbraw/zinc/87/74/20/537877420.db2.gz FNWPVJVOSROLTN-LURJTMIESA-N 0 0 185.227 0.255 10 0 ACAERN CCn1cc([O-])c([C@H](C)[NH3+])n1 685965353 537877542 /nfs/dbraw/zinc/87/75/42/537877542.db2.gz AXAFUEDSMHHVRU-YFKPBYRVSA-N 0 0 155.201 0.628 10 0 ACAERN Nc1ccc2c(c1)[C@@H](N)CS2(=O)=O 685965789 537877694 /nfs/dbraw/zinc/87/76/94/537877694.db2.gz SZHKPWKKVFZSDP-ZETCQYMHSA-N 0 0 198.247 0.056 10 0 ACAERN CCCOCn1ccc(=O)c(N)c1 709722267 537877729 /nfs/dbraw/zinc/87/77/29/537877729.db2.gz XSZPKXQPASHKMP-UHFFFAOYSA-N 0 0 182.223 0.815 10 0 ACAERN NC(=O)Cn1cc2ccc(N)cc2n1 685965665 537877815 /nfs/dbraw/zinc/87/78/15/537877815.db2.gz ODWDZGTWZLAVJT-UHFFFAOYSA-N 0 0 190.206 0.104 10 0 ACAERN NS(=O)(=O)c1ccc(CF)cc1 81195827 537877845 /nfs/dbraw/zinc/87/78/45/537877845.db2.gz WQCFOGANBAPIBY-UHFFFAOYSA-N 0 0 189.211 0.804 10 0 ACAERN COC[C@H](C)n1cc([O-])c(C(C)=O)n1 685965478 537877873 /nfs/dbraw/zinc/87/78/73/537877873.db2.gz GQHATQPNPKANHO-LURJTMIESA-N 0 0 198.222 0.999 10 0 ACAERN CCCOCn1cc(N)ccc1=O 709719317 537877965 /nfs/dbraw/zinc/87/79/65/537877965.db2.gz NGEBPEZOUPULCM-UHFFFAOYSA-N 0 0 182.223 0.815 10 0 ACAERN COC[C@H](C)n1cc([O-])c([C@H](C)[NH3+])n1 685965553 537878064 /nfs/dbraw/zinc/87/80/64/537878064.db2.gz JOZRVZALLLPUNJ-BQBZGAKWSA-N 0 0 199.254 0.816 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NCC[C@@H](C)O 80048164 537878076 /nfs/dbraw/zinc/87/80/76/537878076.db2.gz LSDQJCTXVOXPJA-RNJXMRFFSA-N 0 0 171.240 0.530 10 0 ACAERN C=C(OCC)c1cc(N)nc(N)n1 685965210 537878115 /nfs/dbraw/zinc/87/81/15/537878115.db2.gz UDDYJRIXINJBEG-UHFFFAOYSA-N 0 0 180.211 0.648 10 0 ACAERN C[C@@H]([NH3+])c1nn([C@H]2CCOC2)cc1[O-] 685965567 537878172 /nfs/dbraw/zinc/87/81/72/537878172.db2.gz JVLUMFJXRAVDBU-RQJHMYQMSA-N 0 0 197.238 0.570 10 0 ACAERN C[C@@H]([NH3+])c1nn(CC(F)F)cc1[O-] 685965385 537878179 /nfs/dbraw/zinc/87/81/79/537878179.db2.gz CCHOBGATWZFYLF-SCSAIBSYSA-N 0 0 191.181 0.874 10 0 ACAERN C[C@H]1NC(=O)Oc2cn(C)nc21 685965394 537878265 /nfs/dbraw/zinc/87/82/65/537878265.db2.gz CFIVNCOBRRWGLN-SCSAIBSYSA-N 0 0 167.168 0.583 10 0 ACAERN COC[C@H](C)n1cc([O-])c([C@@H](C)[NH3+])n1 685965554 537878291 /nfs/dbraw/zinc/87/82/91/537878291.db2.gz JOZRVZALLLPUNJ-NKWVEPMBSA-N 0 0 199.254 0.816 10 0 ACAERN CC[C@@H](C)[S@@](N)=O 78071625 537878375 /nfs/dbraw/zinc/87/83/75/537878375.db2.gz YOMWYEITAAOYEC-CLZZGJSISA-N 0 0 121.205 0.407 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@@H]1C[C@H]1C 80048167 537878419 /nfs/dbraw/zinc/87/84/19/537878419.db2.gz LSDQJCTXVOXPJA-BWZBUEFSSA-N 0 0 171.240 0.530 10 0 ACAERN C[C@H]([NH3+])c1nn([C@@H]2CCOC2)cc1[O-] 685965565 537878586 /nfs/dbraw/zinc/87/85/86/537878586.db2.gz JVLUMFJXRAVDBU-NKWVEPMBSA-N 0 0 197.238 0.570 10 0 ACAERN CC[C@H](C)[S@](N)=O 78071623 537878638 /nfs/dbraw/zinc/87/86/38/537878638.db2.gz YOMWYEITAAOYEC-FFWSUHOLSA-N 0 0 121.205 0.407 10 0 ACAERN Cc1cn(CCOC2CC2)nc1N 711654951 537878938 /nfs/dbraw/zinc/87/89/38/537878938.db2.gz AJSMUJGQBIZDJH-UHFFFAOYSA-N 0 0 181.239 0.953 10 0 ACAERN CCc1nccn1[C@@H](C)[C@H]([NH3+])C(=O)[O-] 710719893 537879055 /nfs/dbraw/zinc/87/90/55/537879055.db2.gz RMDKKMKNUMPZSL-XPUUQOCRSA-N 0 0 197.238 0.418 10 0 ACAERN C[C@@H](O)CCNC(=O)[C@H]1C[C@H]1C 80048162 537879234 /nfs/dbraw/zinc/87/92/34/537879234.db2.gz LSDQJCTXVOXPJA-PRJMDXOYSA-N 0 0 171.240 0.530 10 0 ACAERN C=C/C=C/CCn1cnc(N)n1 713749198 537879247 /nfs/dbraw/zinc/87/92/47/537879247.db2.gz PDPZAPCZJDYTTA-ONEGZZNKSA-N 0 0 164.212 0.993 10 0 ACAERN COC(CC(=O)c1cn(C)cn1)OC 710045067 537879259 /nfs/dbraw/zinc/87/92/59/537879259.db2.gz CMJPMNQJRHHXBJ-UHFFFAOYSA-N 0 0 198.222 0.612 10 0 ACAERN CNC(=O)OC1CC1 79600750 537879305 /nfs/dbraw/zinc/87/93/05/537879305.db2.gz GKWDAJVAMYMOJI-UHFFFAOYSA-N 0 0 115.132 0.505 10 0 ACAERN Cc1c(N)cnn1CCOC1CC1 711679945 537879445 /nfs/dbraw/zinc/87/94/45/537879445.db2.gz HALLUZQOIPOBSI-UHFFFAOYSA-N 0 0 181.239 0.953 10 0 ACAERN CCc1cc2ncc(CCO)cn2n1 711996144 537879462 /nfs/dbraw/zinc/87/94/62/537879462.db2.gz OYDRXBIJGUPUFM-UHFFFAOYSA-N 0 0 191.234 0.827 10 0 ACAERN Nc1cccn(CCOC2CC2)c1=O 711668256 537879484 /nfs/dbraw/zinc/87/94/84/537879484.db2.gz CCVVNVHEWBUQEM-UHFFFAOYSA-N 0 0 194.234 0.610 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@H](C)n1cccn1 710758643 537879672 /nfs/dbraw/zinc/87/96/72/537879672.db2.gz NVCGVJQGWVLZGP-YUMQZZPRSA-N 0 0 197.238 0.507 10 0 ACAERN CCc1nc(C)cn1C[C@@H]([NH3+])C(=O)[O-] 714439965 537879946 /nfs/dbraw/zinc/87/99/46/537879946.db2.gz DIIOWKMGKNKMKO-SSDOTTSWSA-N 0 0 197.238 0.166 10 0 ACAERN Cc1nc(C(=O)[C@H](C)N)cs1 82400968 537880017 /nfs/dbraw/zinc/88/00/17/537880017.db2.gz UFVFWPMHYIUNBC-BYPYZUCNSA-N 0 0 170.237 0.981 10 0 ACAERN CCc1nccn1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 710719891 537880050 /nfs/dbraw/zinc/88/00/50/537880050.db2.gz RMDKKMKNUMPZSL-POYBYMJQSA-N 0 0 197.238 0.418 10 0 ACAERN Cc1ncsc1C(=O)[C@H](C)N 82400962 537880164 /nfs/dbraw/zinc/88/01/64/537880164.db2.gz SGPUTTCUGVIRRR-BYPYZUCNSA-N 0 0 170.237 0.981 10 0 ACAERN C[C@H](N)C(=O)c1cscn1 82406326 537880176 /nfs/dbraw/zinc/88/01/76/537880176.db2.gz HFMGLYBKDXNDBX-BYPYZUCNSA-N 0 0 156.210 0.673 10 0 ACAERN CCc1nc2ncc(CCO)cn2n1 711994660 537880228 /nfs/dbraw/zinc/88/02/28/537880228.db2.gz IXVZUMDVSQAXPS-UHFFFAOYSA-N 0 0 192.222 0.222 10 0 ACAERN Cc1cc(N)nn1CCOC1CC1 711657641 537880247 /nfs/dbraw/zinc/88/02/47/537880247.db2.gz OJFCYOYCSXLJIY-UHFFFAOYSA-N 0 0 181.239 0.953 10 0 ACAERN NS(=O)(=O)CC[C@@H]1C[C@@H]1C1CC1 712996610 537880289 /nfs/dbraw/zinc/88/02/89/537880289.db2.gz HJNIINSLXWIMGD-HTQZYQBOSA-N 0 0 189.280 0.711 10 0 ACAERN NS(=O)(=O)CC[C@H]1C[C@@H]1C1CC1 712996613 537880325 /nfs/dbraw/zinc/88/03/25/537880325.db2.gz HJNIINSLXWIMGD-JGVFFNPUSA-N 0 0 189.280 0.711 10 0 ACAERN C=C/C=C/CCS(N)(=O)=O 713685924 537880364 /nfs/dbraw/zinc/88/03/64/537880364.db2.gz REIOSRDPNAJWDY-ONEGZZNKSA-N 0 0 161.226 0.407 10 0 ACAERN CC(C)COCn1cnc(N)n1 714546790 537880389 /nfs/dbraw/zinc/88/03/89/537880389.db2.gz KPUBUXHACAGWLO-UHFFFAOYSA-N 0 0 170.216 0.490 10 0 ACAERN Nc1ccn(CCO[C@@H]2CCOC2)n1 82452822 537880497 /nfs/dbraw/zinc/88/04/97/537880497.db2.gz YOXAWMCQFDJGDQ-MRVPVSSYSA-N 0 0 197.238 0.271 10 0 ACAERN Cc1nn(CCOC2CC2)cc1N 711678803 537880522 /nfs/dbraw/zinc/88/05/22/537880522.db2.gz BIJPFJQOMFLLNO-UHFFFAOYSA-N 0 0 181.239 0.953 10 0 ACAERN Nc1cn(CCOC2CC2)nn1 711648642 537880668 /nfs/dbraw/zinc/88/06/68/537880668.db2.gz OTGCGFAIEICKBH-UHFFFAOYSA-N 0 0 168.200 0.039 10 0 ACAERN Nc1cnn(CCO[C@@H]2CCOC2)c1 82452788 537880785 /nfs/dbraw/zinc/88/07/85/537880785.db2.gz OUYXDFVXCWOBGU-SECBINFHSA-N 0 0 197.238 0.271 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)n1cccn1 710758637 537880857 /nfs/dbraw/zinc/88/08/57/537880857.db2.gz NVCGVJQGWVLZGP-HTQZYQBOSA-N 0 0 197.238 0.507 10 0 ACAERN Nc1cn(CCOC2CC2)ccc1=O 711672959 537880895 /nfs/dbraw/zinc/88/08/95/537880895.db2.gz WTZFCIGEDAERQM-UHFFFAOYSA-N 0 0 194.234 0.610 10 0 ACAERN CCc1nc(C)cn1C[C@H]([NH3+])C(=O)[O-] 714439969 537880920 /nfs/dbraw/zinc/88/09/20/537880920.db2.gz DIIOWKMGKNKMKO-ZETCQYMHSA-N 0 0 197.238 0.166 10 0 ACAERN Cc1ncc(C(=O)[C@H](C)N)s1 82400964 537881163 /nfs/dbraw/zinc/88/11/63/537881163.db2.gz RNQRENVXDORSHF-BYPYZUCNSA-N 0 0 170.237 0.981 10 0 ACAERN Nc1cnn(CCO[C@H]2CCOC2)c1 82452789 537881290 /nfs/dbraw/zinc/88/12/90/537881290.db2.gz OUYXDFVXCWOBGU-VIFPVBQESA-N 0 0 197.238 0.271 10 0 ACAERN NS(=O)(=O)CC[C@H]1C[C@H]1C1CC1 712996618 537881361 /nfs/dbraw/zinc/88/13/61/537881361.db2.gz HJNIINSLXWIMGD-YUMQZZPRSA-N 0 0 189.280 0.711 10 0 ACAERN Cc1nc2ncc(CCCO)cn2n1 711972599 537881581 /nfs/dbraw/zinc/88/15/81/537881581.db2.gz AHGOWARIDUXQFR-UHFFFAOYSA-N 0 0 192.222 0.358 10 0 ACAERN COCC(C)(C)Cn1cc(N)nn1 712607142 537881599 /nfs/dbraw/zinc/88/15/99/537881599.db2.gz LKRIVRXNCQRBCA-UHFFFAOYSA-N 0 0 184.243 0.533 10 0 ACAERN Nc1ncn(CCOC2CC2)n1 711659401 537881660 /nfs/dbraw/zinc/88/16/60/537881660.db2.gz XTIUMVLHORHETR-UHFFFAOYSA-N 0 0 168.200 0.039 10 0 ACAERN Nc1cnn(CCOC2CC2)c1 711658336 537881700 /nfs/dbraw/zinc/88/17/00/537881700.db2.gz RFFVJUGKFJYLCD-UHFFFAOYSA-N 0 0 167.212 0.644 10 0 ACAERN CCc1nccn1[C@H](C)[C@H]([NH3+])C(=O)[O-] 710719892 537881716 /nfs/dbraw/zinc/88/17/16/537881716.db2.gz RMDKKMKNUMPZSL-SVRRBLITSA-N 0 0 197.238 0.418 10 0 ACAERN CC(C)(C)Cn1cc(N)c(C(N)=O)n1 713200411 537881758 /nfs/dbraw/zinc/88/17/58/537881758.db2.gz HTJDGENKXWYLQV-UHFFFAOYSA-N 0 0 196.254 0.610 10 0 ACAERN Cc1ncsc1C(=O)[C@@H](C)N 82400961 537881867 /nfs/dbraw/zinc/88/18/67/537881867.db2.gz SGPUTTCUGVIRRR-SCSAIBSYSA-N 0 0 170.237 0.981 10 0 ACAERN Nc1ccc(=O)n(CCOC2CC2)c1 711670277 537881877 /nfs/dbraw/zinc/88/18/77/537881877.db2.gz LJTRTOXSPBAYBF-UHFFFAOYSA-N 0 0 194.234 0.610 10 0 ACAERN C=C/C=C/CCn1cc(N)nn1 713688614 537881911 /nfs/dbraw/zinc/88/19/11/537881911.db2.gz XCZWGBKEMOKQCC-ONEGZZNKSA-N 0 0 164.212 0.993 10 0 ACAERN CCc1cnn2cc(CCO)cnc12 711995527 537881964 /nfs/dbraw/zinc/88/19/64/537881964.db2.gz MKMKHNRAEFVSJR-UHFFFAOYSA-N 0 0 191.234 0.827 10 0 ACAERN C[C@H](N)C(=O)c1cncs1 82406324 537882023 /nfs/dbraw/zinc/88/20/23/537882023.db2.gz BSMSLNWVPZFJFE-BYPYZUCNSA-N 0 0 156.210 0.673 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@H](C)n1cccn1 710758639 537882313 /nfs/dbraw/zinc/88/23/13/537882313.db2.gz NVCGVJQGWVLZGP-JGVFFNPUSA-N 0 0 197.238 0.507 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])[C@@H](C)n1cccn1 710758642 537882322 /nfs/dbraw/zinc/88/23/22/537882322.db2.gz NVCGVJQGWVLZGP-SFYZADRCSA-N 0 0 197.238 0.507 10 0 ACAERN Cc1nc(C(=O)[C@@H](C)N)cs1 82400967 537882444 /nfs/dbraw/zinc/88/24/44/537882444.db2.gz UFVFWPMHYIUNBC-SCSAIBSYSA-N 0 0 170.237 0.981 10 0 ACAERN CCc1nccn1[C@H](C)[C@@H]([NH3+])C(=O)[O-] 710719890 537882476 /nfs/dbraw/zinc/88/24/76/537882476.db2.gz RMDKKMKNUMPZSL-HTRCEHHLSA-N 0 0 197.238 0.418 10 0 ACAERN Nc1ccn(CCO[C@H]2CCOC2)n1 82452824 537882493 /nfs/dbraw/zinc/88/24/93/537882493.db2.gz YOXAWMCQFDJGDQ-QMMMGPOBSA-N 0 0 197.238 0.271 10 0 ACAERN Cc1coc(C(=O)CN)c1 82410566 537882542 /nfs/dbraw/zinc/88/25/42/537882542.db2.gz ZDIVSRNAIGQTNY-UHFFFAOYSA-N 0 0 139.154 0.729 10 0 ACAERN Nc1ccn(CCOC2CC2)n1 711655563 537882560 /nfs/dbraw/zinc/88/25/60/537882560.db2.gz DLCZWJGHXBSQCC-UHFFFAOYSA-N 0 0 167.212 0.644 10 0 ACAERN Cc1cnn2cc(CCCO)cnc12 711974774 537882614 /nfs/dbraw/zinc/88/26/14/537882614.db2.gz NEFOLAOJSGBGIS-UHFFFAOYSA-N 0 0 191.234 0.963 10 0 ACAERN Cc1ncc(C(=O)[C@@H](C)N)s1 82400963 537883012 /nfs/dbraw/zinc/88/30/12/537883012.db2.gz RNQRENVXDORSHF-SCSAIBSYSA-N 0 0 170.237 0.981 10 0 ACAERN C[NH2+][C@H](Cn1cc(C)nc1C)C(=O)[O-] 715144499 537883077 /nfs/dbraw/zinc/88/30/77/537883077.db2.gz IVXAIUKWNBDUSC-MRVPVSSYSA-N 0 0 197.238 0.173 10 0 ACAERN Nc1cn(C[C@H]2CCCS2)nn1 715880699 537883141 /nfs/dbraw/zinc/88/31/41/537883141.db2.gz LETDMGRMKQLFMD-ZCFIWIBFSA-N 0 0 184.268 0.756 10 0 ACAERN Cc1c(N)cnn1CC12CC(CO1)C2 716143588 537883281 /nfs/dbraw/zinc/88/32/81/537883281.db2.gz CZYCEXNZUSSBAA-UHFFFAOYSA-N 0 0 193.250 0.953 10 0 ACAERN Cc1cn(C[C@](C)([NH3+])C(=O)[O-])c(C)n1 715144313 537883349 /nfs/dbraw/zinc/88/33/49/537883349.db2.gz FXNOJBQMDAXBQS-VIFPVBQESA-N 0 0 197.238 0.302 10 0 ACAERN Nc1cn(C[C@@H]2CC23CC3)nn1 722645219 537883408 /nfs/dbraw/zinc/88/34/08/537883408.db2.gz PBGLWUGRRZNPEU-LURJTMIESA-N 0 0 164.212 0.660 10 0 ACAERN COC(=O)[C@H](N)Cn1cc(C)nc1C 715070730 537883542 /nfs/dbraw/zinc/88/35/42/537883542.db2.gz MDKXNYPJHIYZGQ-MRVPVSSYSA-N 0 0 197.238 0.000 10 0 ACAERN CCOC(=O)c1noc([C@@H](C)O)n1 720850067 537883648 /nfs/dbraw/zinc/88/36/48/537883648.db2.gz CAMSCOVIJWTELS-SCSAIBSYSA-N 0 0 186.167 0.300 10 0 ACAERN Cc1cn(C[C@@](C)([NH3+])C(=O)[O-])c(C)n1 715144312 537883937 /nfs/dbraw/zinc/88/39/37/537883937.db2.gz FXNOJBQMDAXBQS-SECBINFHSA-N 0 0 197.238 0.302 10 0 ACAERN CCOC(=O)c1noc([C@H](C)O)n1 720850065 537883945 /nfs/dbraw/zinc/88/39/45/537883945.db2.gz CAMSCOVIJWTELS-BYPYZUCNSA-N 0 0 186.167 0.300 10 0 ACAERN COC(=O)[C@@H]1NC[C@H](C)C[C@@H]1C 717994855 537883948 /nfs/dbraw/zinc/88/39/48/537883948.db2.gz MTCMMJYXTYZDBS-GJMOJQLCSA-N 0 0 171.240 0.794 10 0 ACAERN C[NH2+][C@@H](Cn1cc(C)nc1C)C(=O)[O-] 715144503 537883981 /nfs/dbraw/zinc/88/39/81/537883981.db2.gz IVXAIUKWNBDUSC-QMMMGPOBSA-N 0 0 197.238 0.173 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc(N)c(=O)[nH]c1=O 722658226 537883987 /nfs/dbraw/zinc/88/39/87/537883987.db2.gz KBTASXUDERVTHD-WDSKDSINSA-N 0 0 195.222 0.187 10 0 ACAERN Nc1ccn(CC23CC(CO2)C3)n1 716141907 537883997 /nfs/dbraw/zinc/88/39/97/537883997.db2.gz NLLFLBTVXVNFMS-UHFFFAOYSA-N 0 0 179.223 0.644 10 0 ACAERN [NH3+]C[C@@H](C[C@@H]1CCCOC1)C(=O)[O-] 82580399 537884010 /nfs/dbraw/zinc/88/40/10/537884010.db2.gz XXCHICWBSQGURT-JGVFFNPUSA-N 0 0 187.239 0.463 10 0 ACAERN CCOC(=O)[C@@H](CC)n1cnc(N)n1 82759077 537884035 /nfs/dbraw/zinc/88/40/35/537884035.db2.gz CRPCYKWOCQRUQG-ZCFIWIBFSA-N 0 0 198.226 0.375 10 0 ACAERN [NH3+]C[C@H](C[C@H]1CCCOC1)C(=O)[O-] 82580396 537884052 /nfs/dbraw/zinc/88/40/52/537884052.db2.gz XXCHICWBSQGURT-SFYZADRCSA-N 0 0 187.239 0.463 10 0 ACAERN [NH3+]C[C@@H](C[C@H]1CCCOC1)C(=O)[O-] 82580398 537884137 /nfs/dbraw/zinc/88/41/37/537884137.db2.gz XXCHICWBSQGURT-HTQZYQBOSA-N 0 0 187.239 0.463 10 0 ACAERN COC[C@H](Cn1cnc(N)n1)C(C)C 721740134 537884170 /nfs/dbraw/zinc/88/41/70/537884170.db2.gz MWAKHDZSYJKSON-QMMMGPOBSA-N 0 0 198.270 0.779 10 0 ACAERN CCOC(=O)[C@H](CC)n1ccc(N)n1 82759074 537884177 /nfs/dbraw/zinc/88/41/77/537884177.db2.gz SALVMONQTZOMJR-ZETCQYMHSA-N 0 0 197.238 0.980 10 0 ACAERN COC(=O)[C@@H]1NC[C@@H](C)C[C@H]1C 717994856 537884334 /nfs/dbraw/zinc/88/43/34/537884334.db2.gz MTCMMJYXTYZDBS-XLPZGREQSA-N 0 0 171.240 0.794 10 0 ACAERN CCOC(=O)[C@H](CC)n1cc(N)cn1 82759064 537884475 /nfs/dbraw/zinc/88/44/75/537884475.db2.gz OTDPNMKMRAEZQE-QMMMGPOBSA-N 0 0 197.238 0.980 10 0 ACAERN COC(=O)[C@@H]1NC[C@@H](C)C[C@@H]1C 717994752 537884679 /nfs/dbraw/zinc/88/46/79/537884679.db2.gz MTCMMJYXTYZDBS-BIIVOSGPSA-N 0 0 171.240 0.794 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc(N)c(=O)[nH]c1=O 722658224 537884712 /nfs/dbraw/zinc/88/47/12/537884712.db2.gz KBTASXUDERVTHD-PHDIDXHHSA-N 0 0 195.222 0.187 10 0 ACAERN COC[C@@H](Cn1cc(N)nn1)C(C)C 721728923 537884722 /nfs/dbraw/zinc/88/47/22/537884722.db2.gz KMLSCXLZMUEKSB-MRVPVSSYSA-N 0 0 198.270 0.779 10 0 ACAERN Cc1cn([C@H](C)[C@H]([NH3+])C(=O)[O-])c(C)n1 715107894 537884806 /nfs/dbraw/zinc/88/48/06/537884806.db2.gz MXUCKLHCOYWZAF-SVRRBLITSA-N 0 0 197.238 0.473 10 0 ACAERN C[C@@H]1C[C@@H](C(F)F)N2NN=NC2=N1 720940427 537884931 /nfs/dbraw/zinc/88/49/31/537884931.db2.gz JSLSUKKHIJRJFO-DMTCNVIQSA-N 0 0 189.169 0.956 10 0 ACAERN CCOC(=O)[C@H](CC)n1cnc(N)n1 82759076 537884982 /nfs/dbraw/zinc/88/49/82/537884982.db2.gz CRPCYKWOCQRUQG-LURJTMIESA-N 0 0 198.226 0.375 10 0 ACAERN Cc1cn([C@@H](C)[C@@H]([NH3+])C(=O)[O-])c(C)n1 715107892 537884954 /nfs/dbraw/zinc/88/49/54/537884954.db2.gz MXUCKLHCOYWZAF-POYBYMJQSA-N 0 0 197.238 0.473 10 0 ACAERN Nc1cn(C[C@@H]2CCCS2)nn1 715880697 537885028 /nfs/dbraw/zinc/88/50/28/537885028.db2.gz LETDMGRMKQLFMD-LURJTMIESA-N 0 0 184.268 0.756 10 0 ACAERN CCCCCn1cc(N)c(=O)[nH]c1=O 82614641 537885089 /nfs/dbraw/zinc/88/50/89/537885089.db2.gz GQEPHBAEKKTYBB-UHFFFAOYSA-N 0 0 197.238 0.309 10 0 ACAERN COC(CC(=O)c1cn(C)nn1)OC 715006015 537885160 /nfs/dbraw/zinc/88/51/60/537885160.db2.gz LKSZYAHUYMVVDQ-UHFFFAOYSA-N 0 0 199.210 0.007 10 0 ACAERN COC[C@@H](Cn1cnc(N)n1)C(C)C 721740130 537885212 /nfs/dbraw/zinc/88/52/12/537885212.db2.gz MWAKHDZSYJKSON-MRVPVSSYSA-N 0 0 198.270 0.779 10 0 ACAERN Cc1cn([C@@H](C)[C@H]([NH3+])C(=O)[O-])c(C)n1 715107896 537885193 /nfs/dbraw/zinc/88/51/93/537885193.db2.gz MXUCKLHCOYWZAF-XPUUQOCRSA-N 0 0 197.238 0.473 10 0 ACAERN COC[C@H](Cn1cc(N)nn1)C(C)C 721728925 537885310 /nfs/dbraw/zinc/88/53/10/537885310.db2.gz KMLSCXLZMUEKSB-QMMMGPOBSA-N 0 0 198.270 0.779 10 0 ACAERN COC(=O)[C@@H](N)Cn1cc(C)nc1C 715070732 537885417 /nfs/dbraw/zinc/88/54/17/537885417.db2.gz MDKXNYPJHIYZGQ-QMMMGPOBSA-N 0 0 197.238 0.000 10 0 ACAERN CO[C@H]1C[C@@H](Cn2cc(N)nn2)C1 722003806 537885558 /nfs/dbraw/zinc/88/55/58/537885558.db2.gz LCPBRVYTZGDSHA-KNVOCYPGSA-N 0 0 182.227 0.285 10 0 ACAERN C[C@H]1C[C@H](C(F)F)N2NN=NC2=N1 720940429 537885640 /nfs/dbraw/zinc/88/56/40/537885640.db2.gz JSLSUKKHIJRJFO-IUYQGCFVSA-N 0 0 189.169 0.956 10 0 ACAERN COC(=O)[C@@H]1NC[C@H](C)C[C@H]1C 717994763 537885673 /nfs/dbraw/zinc/88/56/73/537885673.db2.gz MTCMMJYXTYZDBS-BWZBUEFSSA-N 0 0 171.240 0.794 10 0 ACAERN CCOC(=O)[C@@H](CC)n1ccc(N)n1 82759075 537885703 /nfs/dbraw/zinc/88/57/03/537885703.db2.gz SALVMONQTZOMJR-SSDOTTSWSA-N 0 0 197.238 0.980 10 0 ACAERN Nc1ncn(CC23CC(CO2)C3)n1 716141849 537885741 /nfs/dbraw/zinc/88/57/41/537885741.db2.gz MDRMVFTYYQCHFK-UHFFFAOYSA-N 0 0 180.211 0.039 10 0 ACAERN Cc1cn(CC[C@@H]([NH3+])C(=O)[O-])c(C)n1 715144913 537885779 /nfs/dbraw/zinc/88/57/79/537885779.db2.gz WGYOUKLABZZHAT-MRVPVSSYSA-N 0 0 197.238 0.302 10 0 ACAERN Cc1cc(N)nn1CC12CC(CO1)C2 716138777 537885821 /nfs/dbraw/zinc/88/58/21/537885821.db2.gz HACCOURURBBVER-UHFFFAOYSA-N 0 0 193.250 0.953 10 0 ACAERN Cc1nn(CC23CC(CO2)C3)cc1N 716145155 537885889 /nfs/dbraw/zinc/88/58/89/537885889.db2.gz LMCZEWDELFYNLS-UHFFFAOYSA-N 0 0 193.250 0.953 10 0 ACAERN C[C@H]1C[C@@H](C(F)F)N2NN=NC2=N1 720940428 537885917 /nfs/dbraw/zinc/88/59/17/537885917.db2.gz JSLSUKKHIJRJFO-IMJSIDKUSA-N 0 0 189.169 0.956 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc(N)c(=O)[nH]c1=O 722658223 537885927 /nfs/dbraw/zinc/88/59/27/537885927.db2.gz KBTASXUDERVTHD-NTSWFWBYSA-N 0 0 195.222 0.187 10 0 ACAERN Cc1cn(CC[C@H]([NH3+])C(=O)[O-])c(C)n1 715144914 537885936 /nfs/dbraw/zinc/88/59/36/537885936.db2.gz WGYOUKLABZZHAT-QMMMGPOBSA-N 0 0 197.238 0.302 10 0 ACAERN Cc1cn([C@H](C)[C@@H]([NH3+])C(=O)[O-])c(C)n1 715107890 537885957 /nfs/dbraw/zinc/88/59/57/537885957.db2.gz MXUCKLHCOYWZAF-HTRCEHHLSA-N 0 0 197.238 0.473 10 0 ACAERN [NH3+]C[C@H](C[C@@H]1CCCOC1)C(=O)[O-] 82580397 537886127 /nfs/dbraw/zinc/88/61/27/537886127.db2.gz XXCHICWBSQGURT-YUMQZZPRSA-N 0 0 187.239 0.463 10 0 ACAERN CO[C@H]1C[C@@H](Cn2cc(N)cn2)C1 721917018 537886132 /nfs/dbraw/zinc/88/61/32/537886132.db2.gz RUGMRKWLFDECAY-OTSSQURYSA-N 0 0 181.239 0.890 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc(N)c(=O)[nH]c1=O 722658225 537886154 /nfs/dbraw/zinc/88/61/54/537886154.db2.gz KBTASXUDERVTHD-RITPCOANSA-N 0 0 195.222 0.187 10 0 ACAERN Nc1cn(CCc2ccns2)nn1 719829934 537886097 /nfs/dbraw/zinc/88/60/97/537886097.db2.gz RRFZJVMYHWFXRL-UHFFFAOYSA-N 0 0 195.251 0.560 10 0 ACAERN CO[C@H]1C[C@@H](Cn2ccc(N)n2)C1 721915426 537886180 /nfs/dbraw/zinc/88/61/80/537886180.db2.gz HPCWFWVHQIKYHA-OCAPTIKFSA-N 0 0 181.239 0.890 10 0 ACAERN CC1(C)C[C@@H]1Cn1cc(N)nn1 722644093 537886201 /nfs/dbraw/zinc/88/62/01/537886201.db2.gz KVVWGERYDCJCJZ-ZCFIWIBFSA-N 0 0 166.228 0.906 10 0 ACAERN CC1(C)C[C@H]1Cn1cc(N)nn1 722644091 537886211 /nfs/dbraw/zinc/88/62/11/537886211.db2.gz KVVWGERYDCJCJZ-LURJTMIESA-N 0 0 166.228 0.906 10 0 ACAERN CCOC(=O)[C@@H](CC)n1cc(N)cn1 82759065 537886246 /nfs/dbraw/zinc/88/62/46/537886246.db2.gz OTDPNMKMRAEZQE-MRVPVSSYSA-N 0 0 197.238 0.980 10 0 ACAERN Nc1cn(C[C@H]2CC23CC3)nn1 722645221 537886310 /nfs/dbraw/zinc/88/63/10/537886310.db2.gz PBGLWUGRRZNPEU-ZCFIWIBFSA-N 0 0 164.212 0.660 10 0 ACAERN Nc1cn(CC23CC(CO2)C3)nn1 716091423 537886344 /nfs/dbraw/zinc/88/63/44/537886344.db2.gz KQNOBDUWLCMFFD-UHFFFAOYSA-N 0 0 180.211 0.039 10 0 ACAERN C[C@@H]1C[C@H](C(F)F)N2NN=NC2=N1 720940430 537886434 /nfs/dbraw/zinc/88/64/34/537886434.db2.gz JSLSUKKHIJRJFO-QWWZWVQMSA-N 0 0 189.169 0.956 10 0 ACAERN Cc1cn(CC23CC(CO2)C3)nc1N 716144113 537886455 /nfs/dbraw/zinc/88/64/55/537886455.db2.gz YXKYCFICEDQERK-UHFFFAOYSA-N 0 0 193.250 0.953 10 0 ACAERN Nc1cnn(CC23CC(CO2)C3)c1 716143839 537886466 /nfs/dbraw/zinc/88/64/66/537886466.db2.gz WZRNXAHQDZPNCG-UHFFFAOYSA-N 0 0 179.223 0.644 10 0 ACAERN CCc1nc2c(c(=O)[nH]1)CCCN2 82663997 537886752 /nfs/dbraw/zinc/88/67/52/537886752.db2.gz JWAQYOYHHRWHHW-UHFFFAOYSA-N 0 0 179.223 0.690 10 0 ACAERN CC[C@H]1C[C@@H]1Cn1cc(N)nn1 723075318 537887039 /nfs/dbraw/zinc/88/70/39/537887039.db2.gz PZVZQKPZUSQNSY-NKWVEPMBSA-N 0 0 166.228 0.906 10 0 ACAERN NC(=O)c1nn(C2CCC2)cc1N 724151925 537887203 /nfs/dbraw/zinc/88/72/03/537887203.db2.gz VBOQSFLWVSZQEJ-UHFFFAOYSA-N 0 0 180.211 0.289 10 0 ACAERN CC[C@H]1C[C@H]1Cn1cc(N)nn1 723075313 537887267 /nfs/dbraw/zinc/88/72/67/537887267.db2.gz PZVZQKPZUSQNSY-BQBZGAKWSA-N 0 0 166.228 0.906 10 0 ACAERN C[C@@H](C[C@](C)([NH3+])C(=O)[O-])n1cccn1 82800455 537887515 /nfs/dbraw/zinc/88/75/15/537887515.db2.gz FRDLHAAEXCZRED-CBAPKCEASA-N 0 0 197.238 0.636 10 0 ACAERN C[C@H]1C[C@@H]1Cn1cc(N)c(C(N)=O)n1 722660580 537887575 /nfs/dbraw/zinc/88/75/75/537887575.db2.gz SITZMEWLWZMMQP-NTSWFWBYSA-N 0 0 194.238 0.220 10 0 ACAERN C[C@@H](C[C@@](C)([NH3+])C(=O)[O-])n1ccnc1 82800182 537887718 /nfs/dbraw/zinc/88/77/18/537887718.db2.gz NNHSYCPNDVXOIP-IONNQARKSA-N 0 0 197.238 0.636 10 0 ACAERN Cc1nc(C2([NH3+])CCC2)n(C)n1 82852294 537887951 /nfs/dbraw/zinc/88/79/51/537887951.db2.gz WFMQLCNFDXGIEF-UHFFFAOYSA-N 0 0 166.228 0.461 10 0 ACAERN C[C@H]([NH3+])C(=O)C1CCOCC1 82846019 537888227 /nfs/dbraw/zinc/88/82/27/537888227.db2.gz BASHSBQJXZGFJK-LURJTMIESA-N 0 0 157.213 0.329 10 0 ACAERN C[C@H](C[C@@](C)([NH3+])C(=O)[O-])n1cncn1 82800494 537888278 /nfs/dbraw/zinc/88/82/78/537888278.db2.gz JFWCUJPOKDNFJA-HTRCEHHLSA-N 0 0 198.226 0.031 10 0 ACAERN Nc1c[nH+]c2n1CC[C@@H](C(=O)[O-])C2 725241703 537888282 /nfs/dbraw/zinc/88/82/82/537888282.db2.gz NBRXEDUKWHZFCQ-RXMQYKEDSA-N 0 0 181.195 0.112 10 0 ACAERN Cc1cn(C)nc1Cn1ccc(N)n1 723962685 537888394 /nfs/dbraw/zinc/88/83/94/537888394.db2.gz GAGDXFUIEIQKMO-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN C[C@H]1C[C@H]1Cn1cc(N)c(C(N)=O)n1 722660583 537888459 /nfs/dbraw/zinc/88/84/59/537888459.db2.gz SITZMEWLWZMMQP-WDSKDSINSA-N 0 0 194.238 0.220 10 0 ACAERN Cc1cn(C)nc1Cn1cc(N)cn1 723952928 537888604 /nfs/dbraw/zinc/88/86/04/537888604.db2.gz FDKBIPITMHUKEX-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN Cc1cc2nccc(C[NH3+])n2n1 82850498 537888612 /nfs/dbraw/zinc/88/86/12/537888612.db2.gz PRVFXQWCEXYPFI-UHFFFAOYSA-N 0 0 162.196 0.496 10 0 ACAERN [NH3+]C[C@H]1CC[C@@H](CC(=O)[O-])C1 82846086 537888761 /nfs/dbraw/zinc/88/87/61/537888761.db2.gz KHLAZKJKKSRMDS-RQJHMYQMSA-N 0 0 157.213 0.836 10 0 ACAERN [NH3+]C[C@H]1CC[C@H](CC(=O)[O-])C1 82846093 537889073 /nfs/dbraw/zinc/88/90/73/537889073.db2.gz KHLAZKJKKSRMDS-BQBZGAKWSA-N 0 0 157.213 0.836 10 0 ACAERN OCc1cnc2n1CCS2 725241653 537889133 /nfs/dbraw/zinc/88/91/33/537889133.db2.gz LECJYNGGRFQKAU-UHFFFAOYSA-N 0 0 156.210 0.481 10 0 ACAERN C[C@@H](C[C@@](C)([NH3+])C(=O)[O-])n1cncn1 82800493 537889146 /nfs/dbraw/zinc/88/91/46/537889146.db2.gz JFWCUJPOKDNFJA-POYBYMJQSA-N 0 0 198.226 0.031 10 0 ACAERN COC(=O)c1nn(C2CCC2)cc1N 724150408 537889208 /nfs/dbraw/zinc/88/92/08/537889208.db2.gz LISUNEHYHDZPLQ-UHFFFAOYSA-N 0 0 195.222 0.977 10 0 ACAERN CC[C@@H]1C[C@@H]1Cn1cc(N)nn1 723075323 537889288 /nfs/dbraw/zinc/88/92/88/537889288.db2.gz PZVZQKPZUSQNSY-RNFRBKRXSA-N 0 0 166.228 0.906 10 0 ACAERN [NH3+]C[C@@H]1CC[C@H](CC(=O)[O-])C1 82846094 537889309 /nfs/dbraw/zinc/88/93/09/537889309.db2.gz KHLAZKJKKSRMDS-NKWVEPMBSA-N 0 0 157.213 0.836 10 0 ACAERN CC(C)(C)[C@H]1C[NH2+]C[C@H]1C(=O)[O-] 82855597 537889356 /nfs/dbraw/zinc/88/93/56/537889356.db2.gz UCEHTEAQHNNCEA-RQJHMYQMSA-N 0 0 171.240 0.953 10 0 ACAERN CC[C@@H]1C[C@H]1Cn1cc(N)nn1 723075329 537889475 /nfs/dbraw/zinc/88/94/75/537889475.db2.gz PZVZQKPZUSQNSY-RQJHMYQMSA-N 0 0 166.228 0.906 10 0 ACAERN C[NH2+]CC(=O)c1nc(C)cs1 82855128 537889491 /nfs/dbraw/zinc/88/94/91/537889491.db2.gz DKJANDKPXMMPKY-UHFFFAOYSA-N 0 0 170.237 0.854 10 0 ACAERN C[C@@H](C[C@@](C)([NH3+])C(=O)[O-])n1cccn1 82800457 537889570 /nfs/dbraw/zinc/88/95/70/537889570.db2.gz FRDLHAAEXCZRED-IONNQARKSA-N 0 0 197.238 0.636 10 0 ACAERN C[C@H](C[C@@](C)([NH3+])C(=O)[O-])n1cccn1 82800458 537889658 /nfs/dbraw/zinc/88/96/58/537889658.db2.gz FRDLHAAEXCZRED-VXNVDRBHSA-N 0 0 197.238 0.636 10 0 ACAERN Nc1c[nH+]c2n1CC[C@H](C(=O)[O-])C2 725241704 537889690 /nfs/dbraw/zinc/88/96/90/537889690.db2.gz NBRXEDUKWHZFCQ-YFKPBYRVSA-N 0 0 181.195 0.112 10 0 ACAERN C[NH2+]CC(=O)c1cnc(C)s1 82855122 537889729 /nfs/dbraw/zinc/88/97/29/537889729.db2.gz JPPWWYWEMXQCPN-UHFFFAOYSA-N 0 0 170.237 0.854 10 0 ACAERN OCCc1cnc2ccnn2c1 82850637 537889806 /nfs/dbraw/zinc/88/98/06/537889806.db2.gz TZRBNEADLPOKCG-UHFFFAOYSA-N 0 0 163.180 0.264 10 0 ACAERN C[C@@H]1C[C@H]1Cn1cc(N)c(C(N)=O)n1 722660582 537889845 /nfs/dbraw/zinc/88/98/45/537889845.db2.gz SITZMEWLWZMMQP-RITPCOANSA-N 0 0 194.238 0.220 10 0 ACAERN C[C@@H](C[C@](C)([NH3+])C(=O)[O-])n1ccnc1 82800180 537889967 /nfs/dbraw/zinc/88/99/67/537889967.db2.gz NNHSYCPNDVXOIP-CBAPKCEASA-N 0 0 197.238 0.636 10 0 ACAERN C[C@@H]1C[C@@H]1Cn1cc(N)c(C(N)=O)n1 722660581 537890092 /nfs/dbraw/zinc/89/00/92/537890092.db2.gz SITZMEWLWZMMQP-PHDIDXHHSA-N 0 0 194.238 0.220 10 0 ACAERN C[C@H](C[C@](C)([NH3+])C(=O)[O-])n1cncn1 82800492 537890234 /nfs/dbraw/zinc/89/02/34/537890234.db2.gz JFWCUJPOKDNFJA-SVRRBLITSA-N 0 0 198.226 0.031 10 0 ACAERN [NH3+]C[C@@H]1CC[C@@H](CC(=O)[O-])C1 82846087 537890245 /nfs/dbraw/zinc/89/02/45/537890245.db2.gz KHLAZKJKKSRMDS-RNFRBKRXSA-N 0 0 157.213 0.836 10 0 ACAERN CC(C)(C)[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 82855595 537890370 /nfs/dbraw/zinc/89/03/70/537890370.db2.gz UCEHTEAQHNNCEA-BQBZGAKWSA-N 0 0 171.240 0.953 10 0 ACAERN Cc1nnc(C2([NH3+])CCC2)n1C 82852369 537890455 /nfs/dbraw/zinc/89/04/55/537890455.db2.gz CKZSTZRBFSMKRR-UHFFFAOYSA-N 0 0 166.228 0.461 10 0 ACAERN C[C@H](C[C@@](C)([NH3+])C(=O)[O-])n1ccnc1 82800183 537890565 /nfs/dbraw/zinc/89/05/65/537890565.db2.gz NNHSYCPNDVXOIP-VXNVDRBHSA-N 0 0 197.238 0.636 10 0 ACAERN C[C@@]1(CC(N)=O)CCCCO1 725243984 537890625 /nfs/dbraw/zinc/89/06/25/537890625.db2.gz MHXQCYGNYWRYMC-QMMMGPOBSA-N 0 0 157.213 0.821 10 0 ACAERN C[C@H](C[C@](C)([NH3+])C(=O)[O-])n1ccnc1 82800181 537890651 /nfs/dbraw/zinc/89/06/51/537890651.db2.gz NNHSYCPNDVXOIP-APPZFPTMSA-N 0 0 197.238 0.636 10 0 ACAERN Nc1c(C=O)cnn1[C@H]1CCOC1 725242107 537890706 /nfs/dbraw/zinc/89/07/06/537890706.db2.gz GBKZIWJSUMXBQI-ZETCQYMHSA-N 0 0 181.195 0.239 10 0 ACAERN Cn1nccc1[C@H]1OCCC[C@@H]1CO 725243977 537890731 /nfs/dbraw/zinc/89/07/31/537890731.db2.gz MGAVLSYUOZHFBL-SCZZXKLOSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@@H](C[C@](C)([NH3+])C(=O)[O-])n1cncn1 82800491 537891540 /nfs/dbraw/zinc/89/15/40/537891540.db2.gz JFWCUJPOKDNFJA-XPUUQOCRSA-N 0 0 198.226 0.031 10 0 ACAERN O=C([O-])C[C@H]1[NH2+]CCc2ccoc21 725242601 537891682 /nfs/dbraw/zinc/89/16/82/537891682.db2.gz KEJSUEPUQRBLON-SSDOTTSWSA-N 0 0 181.191 0.941 10 0 ACAERN C[C@H](N)C(=O)c1cncnc1 82840725 537891296 /nfs/dbraw/zinc/89/12/96/537891296.db2.gz YQMDRNUGLUIFOS-YFKPBYRVSA-N 0 0 151.169 0.007 10 0 ACAERN CC(C)(C)[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 82855594 537891327 /nfs/dbraw/zinc/89/13/27/537891327.db2.gz UCEHTEAQHNNCEA-NKWVEPMBSA-N 0 0 171.240 0.953 10 0 ACAERN C[C@H](C[C@](C)([NH3+])C(=O)[O-])n1cccn1 82800456 537891458 /nfs/dbraw/zinc/89/14/58/537891458.db2.gz FRDLHAAEXCZRED-APPZFPTMSA-N 0 0 197.238 0.636 10 0 ACAERN CC(C)n1cnc2c(=NN)[nH]ncc21 725242359 537891463 /nfs/dbraw/zinc/89/14/63/537891463.db2.gz XAAZUCMLHURARW-UHFFFAOYSA-N 0 0 192.226 0.693 10 0 ACAERN CC(C)(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 82855596 537891503 /nfs/dbraw/zinc/89/15/03/537891503.db2.gz UCEHTEAQHNNCEA-RNFRBKRXSA-N 0 0 171.240 0.953 10 0 ACAERN C[NH2+]CC(=O)c1cnsc1 82845419 537891543 /nfs/dbraw/zinc/89/15/43/537891543.db2.gz GJJQWPJPAHLUDP-UHFFFAOYSA-N 0 0 156.210 0.545 10 0 ACAERN C[NH2+]CC(=O)c1scnc1C 82855121 537891628 /nfs/dbraw/zinc/89/16/28/537891628.db2.gz BBUNWALZPZBGPH-UHFFFAOYSA-N 0 0 170.237 0.854 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]CCc2ccoc21 725242602 537892215 /nfs/dbraw/zinc/89/22/15/537892215.db2.gz KEJSUEPUQRBLON-ZETCQYMHSA-N 0 0 181.191 0.941 10 0 ACAERN Cn1nccc1[C@@H]1OCCC[C@@H]1CO 725243975 537892429 /nfs/dbraw/zinc/89/24/29/537892429.db2.gz MGAVLSYUOZHFBL-PSASIEDQSA-N 0 0 196.250 0.880 10 0 ACAERN Nc1c(C=O)cnn1[C@@H]1CCOC1 725242106 537892450 /nfs/dbraw/zinc/89/24/50/537892450.db2.gz GBKZIWJSUMXBQI-SSDOTTSWSA-N 0 0 181.195 0.239 10 0 ACAERN Cc1cc2ncc(CCO)cn2n1 82869481 537892627 /nfs/dbraw/zinc/89/26/27/537892627.db2.gz BFONPWVRZYAHNK-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN CS(=O)(=O)c1cnn(CCF)c1 725242053 537892699 /nfs/dbraw/zinc/89/26/99/537892699.db2.gz CATLAFMQGAWCFT-UHFFFAOYSA-N 0 0 192.215 0.256 10 0 ACAERN C[C@]1(CC(N)=O)CCCCO1 725243982 537893267 /nfs/dbraw/zinc/89/32/67/537893267.db2.gz MHXQCYGNYWRYMC-MRVPVSSYSA-N 0 0 157.213 0.821 10 0 ACAERN NN=c1[nH]ncc2c1ncn2C1CC1 725242104 537893310 /nfs/dbraw/zinc/89/33/10/537893310.db2.gz FYNPCBYKYBYASP-UHFFFAOYSA-N 0 0 190.210 0.447 10 0 ACAERN COC(=O)C(O)=C(C)C(=O)C1CC1 83053858 537893473 /nfs/dbraw/zinc/89/34/73/537893473.db2.gz HMASAYLMLCHQGG-RXMQYKEDSA-N 0 0 184.191 0.344 10 0 ACAERN Cn1nccc1[C@@H]1OCCC[C@H]1CO 725243978 537893680 /nfs/dbraw/zinc/89/36/80/537893680.db2.gz MGAVLSYUOZHFBL-WCBMZHEXSA-N 0 0 196.250 0.880 10 0 ACAERN Cn1nccc1[C@H]1OCCC[C@H]1CO 725243980 537893791 /nfs/dbraw/zinc/89/37/91/537893791.db2.gz MGAVLSYUOZHFBL-WPRPVWTQSA-N 0 0 196.250 0.880 10 0 ACAERN Nc1c(C=O)cnn1C1CCOCC1 725242086 537893811 /nfs/dbraw/zinc/89/38/11/537893811.db2.gz FCAPJTWKWQLQCN-UHFFFAOYSA-N 0 0 195.222 0.629 10 0 ACAERN O=C1COCCN1c1ccc(O)cc1 725243878 537893970 /nfs/dbraw/zinc/89/39/70/537893970.db2.gz BKGRSLTXGCMCMN-UHFFFAOYSA-N 0 0 193.202 0.755 10 0 ACAERN COC[C@H](CS(N)(=O)=O)C(C)C 83178095 537894735 /nfs/dbraw/zinc/89/47/35/537894735.db2.gz WRUTYMGXWJYPPO-SSDOTTSWSA-N 0 0 195.284 0.194 10 0 ACAERN C[NH+]1CCC2(CC1)CC(C(=O)[O-])=NO2 725246415 537894840 /nfs/dbraw/zinc/89/48/40/537894840.db2.gz MHYYWNAKAHADEH-UHFFFAOYSA-N 0 0 198.222 0.312 10 0 ACAERN COC[C@@H](CS(N)(=O)=O)C(C)C 83178094 537894925 /nfs/dbraw/zinc/89/49/25/537894925.db2.gz WRUTYMGXWJYPPO-ZETCQYMHSA-N 0 0 195.284 0.194 10 0 ACAERN CO[C@@H]1CCC(=O)[C@@H](O)C1 725246026 537894971 /nfs/dbraw/zinc/89/49/71/537894971.db2.gz PZYGMFNLOLVCMR-VDTYLAMSSA-N 0 0 144.170 0.115 10 0 ACAERN CCc1noc(C(OC)OC)n1 725245477 537895311 /nfs/dbraw/zinc/89/53/11/537895311.db2.gz JKXRSSWJKWETOG-UHFFFAOYSA-N 0 0 172.184 0.923 10 0 ACAERN CC(C)N1CCC(=O)[C@@H](O)C1 725246344 537895402 /nfs/dbraw/zinc/89/54/02/537895402.db2.gz UUUWIMPKNIEBPV-QMMMGPOBSA-N 0 0 157.213 0.031 10 0 ACAERN O=C1CCN(CC(F)(F)F)C[C@H]1O 725245233 537895482 /nfs/dbraw/zinc/89/54/82/537895482.db2.gz GFEZIHIOKVTOBR-ZCFIWIBFSA-N 0 0 197.156 0.184 10 0 ACAERN CO[C@H]1CCC(=O)[C@@H](O)C1 725246023 537895490 /nfs/dbraw/zinc/89/54/90/537895490.db2.gz PZYGMFNLOLVCMR-FSPLSTOPSA-N 0 0 144.170 0.115 10 0 ACAERN CO[C@@H]1CCC(=O)[C@H](O)C1 725246025 537895500 /nfs/dbraw/zinc/89/55/00/537895500.db2.gz PZYGMFNLOLVCMR-IYSWYEEDSA-N 0 0 144.170 0.115 10 0 ACAERN COc1cc(OC)c(CO)cc1N 83231203 537895569 /nfs/dbraw/zinc/89/55/69/537895569.db2.gz IDJLVJDEMNYSLV-UHFFFAOYSA-N 0 0 183.207 0.778 10 0 ACAERN CCCN1CCC(=O)[C@H](O)C1 725245669 537895592 /nfs/dbraw/zinc/89/55/92/537895592.db2.gz LJBOJSJWFLIPFT-MRVPVSSYSA-N 0 0 157.213 0.032 10 0 ACAERN CCCN1CCC(=O)[C@@H](O)C1 725245672 537895631 /nfs/dbraw/zinc/89/56/31/537895631.db2.gz LJBOJSJWFLIPFT-QMMMGPOBSA-N 0 0 157.213 0.032 10 0 ACAERN CSC1(C[C@H](C[NH3+])C(=O)[O-])CC1 725246090 537895655 /nfs/dbraw/zinc/89/56/55/537895655.db2.gz IRTGYWCJMFFEKT-ZCFIWIBFSA-N 0 0 189.280 0.932 10 0 ACAERN O=C1CCC2(CC2)C[C@@H]1O 725245011 537895880 /nfs/dbraw/zinc/89/58/80/537895880.db2.gz CXEQEVPEVJQCNM-ZETCQYMHSA-N 0 0 140.182 0.881 10 0 ACAERN CC(C)n1nc(N)c2c(=O)[nH]cnc21 725246044 537895900 /nfs/dbraw/zinc/89/59/00/537895900.db2.gz PZODCWCPAXPJID-UHFFFAOYSA-N 0 0 193.210 0.695 10 0 ACAERN COC(OC)c1nc(C)no1 725245075 537896022 /nfs/dbraw/zinc/89/60/22/537896022.db2.gz FSXKEWRYHNADGH-UHFFFAOYSA-N 0 0 158.157 0.669 10 0 ACAERN O=C1CCC2(CC2)C[C@H]1O 725245010 537896197 /nfs/dbraw/zinc/89/61/97/537896197.db2.gz CXEQEVPEVJQCNM-SSDOTTSWSA-N 0 0 140.182 0.881 10 0 ACAERN CCNC(=O)CCOCCOCC 725245000 537896335 /nfs/dbraw/zinc/89/63/35/537896335.db2.gz CTXQBBHXJGXEDG-UHFFFAOYSA-N 0 0 189.255 0.566 10 0 ACAERN COC(=O)C(O)=C(C)C(=O)C1CC1 83053856 537896435 /nfs/dbraw/zinc/89/64/35/537896435.db2.gz HMASAYLMLCHQGG-YFKPBYRVSA-N 0 0 184.191 0.344 10 0 ACAERN C[C@H](c1nccs1)S(N)(=O)=O 83144123 537896472 /nfs/dbraw/zinc/89/64/72/537896472.db2.gz JFICHANYFXNYEY-SCSAIBSYSA-N 0 0 192.265 0.493 10 0 ACAERN C[C@@H](c1nccs1)S(N)(=O)=O 83144121 537896860 /nfs/dbraw/zinc/89/68/60/537896860.db2.gz JFICHANYFXNYEY-BYPYZUCNSA-N 0 0 192.265 0.493 10 0 ACAERN CO[C@H]1CCC(=O)[C@H](O)C1 725246022 537896926 /nfs/dbraw/zinc/89/69/26/537896926.db2.gz PZYGMFNLOLVCMR-CAHLUQPWSA-N 0 0 144.170 0.115 10 0 ACAERN CCCn1nc(N)c2c(=O)[nH]cnc21 725245061 537897089 /nfs/dbraw/zinc/89/70/89/537897089.db2.gz FEEIDPMEQUCMFE-UHFFFAOYSA-N 0 0 193.210 0.524 10 0 ACAERN CC(C)N1CCC(=O)[C@H](O)C1 725246342 537897156 /nfs/dbraw/zinc/89/71/56/537897156.db2.gz UUUWIMPKNIEBPV-MRVPVSSYSA-N 0 0 157.213 0.031 10 0 ACAERN CC(C)(C)N1CCC(=O)[C@@H](O)C1 725245378 537897116 /nfs/dbraw/zinc/89/71/16/537897116.db2.gz HLUXXBUDAZZRBE-QMMMGPOBSA-N 0 0 171.240 0.421 10 0 ACAERN CCn1nc(N)c2c(=O)[nH]cnc21 725245397 537897173 /nfs/dbraw/zinc/89/71/73/537897173.db2.gz GDVBJGRIKZLWDI-UHFFFAOYSA-N 0 0 179.183 0.134 10 0 ACAERN CSC1(C[C@@H](C[NH3+])C(=O)[O-])CC1 725246088 537897429 /nfs/dbraw/zinc/89/74/29/537897429.db2.gz IRTGYWCJMFFEKT-LURJTMIESA-N 0 0 189.280 0.932 10 0 ACAERN O=C1CCN(CC(F)(F)F)C[C@@H]1O 725245232 537897480 /nfs/dbraw/zinc/89/74/80/537897480.db2.gz GFEZIHIOKVTOBR-LURJTMIESA-N 0 0 197.156 0.184 10 0 ACAERN CC(C)(C)N1CCC(=O)[C@H](O)C1 725245370 537897579 /nfs/dbraw/zinc/89/75/79/537897579.db2.gz HLUXXBUDAZZRBE-MRVPVSSYSA-N 0 0 171.240 0.421 10 0 ACAERN O=C1CCN(CC2CC2)C[C@@H]1O 725246460 537897597 /nfs/dbraw/zinc/89/75/97/537897597.db2.gz WVXCWRZYTMOEIW-VIFPVBQESA-N 0 0 169.224 0.032 10 0 ACAERN O=C1CCN(CC2CC2)C[C@H]1O 725246459 537897793 /nfs/dbraw/zinc/89/77/93/537897793.db2.gz WVXCWRZYTMOEIW-SECBINFHSA-N 0 0 169.224 0.032 10 0 ACAERN Nc1cn(C[C@@H]2CCOC2)cn1 725248556 537898489 /nfs/dbraw/zinc/89/84/89/537898489.db2.gz VAROHVBQNDKTQO-ZETCQYMHSA-N 0 0 167.212 0.502 10 0 ACAERN Nc1ncn(CCC[C@@H]2CCCO2)n1 83526953 537898784 /nfs/dbraw/zinc/89/87/84/537898784.db2.gz NFUNFXXRXXVEOX-MRVPVSSYSA-N 0 0 196.254 0.820 10 0 ACAERN NS(=O)(=O)CCC[C@H]1CCCO1 83527475 537898674 /nfs/dbraw/zinc/89/86/74/537898674.db2.gz WBELTOIILMXIKV-SSDOTTSWSA-N 0 0 193.268 0.234 10 0 ACAERN CCOCCCn1cccc(N)c1=O 83551252 537898722 /nfs/dbraw/zinc/89/87/22/537898722.db2.gz YVCPOPVKVUZANW-UHFFFAOYSA-N 0 0 196.250 0.857 10 0 ACAERN Nc1cccn(C2COC2)c1=O 725247407 537898796 /nfs/dbraw/zinc/89/87/96/537898796.db2.gz SLBDIENKFFFZMT-UHFFFAOYSA-N 0 0 166.180 0.002 10 0 ACAERN COC(=O)C(C)(C)Cn1cnc(N)c1 725247663 537898830 /nfs/dbraw/zinc/89/88/30/537898830.db2.gz UCCLAINWAQTTAL-UHFFFAOYSA-N 0 0 197.238 0.665 10 0 ACAERN Nc1ncn(CC[C@@H]2CCCO2)n1 83526955 537898890 /nfs/dbraw/zinc/89/88/90/537898890.db2.gz VDIIWJHJVRPPPQ-ZETCQYMHSA-N 0 0 182.227 0.429 10 0 ACAERN NS(=O)(=O)CCC[C@@H]1CCCO1 83527476 537898909 /nfs/dbraw/zinc/89/89/09/537898909.db2.gz WBELTOIILMXIKV-ZETCQYMHSA-N 0 0 193.268 0.234 10 0 ACAERN Nc1cn(Cc2cnoc2)cn1 725248575 537898940 /nfs/dbraw/zinc/89/89/40/537898940.db2.gz YCIUXFAFFGAUMY-UHFFFAOYSA-N 0 0 164.168 0.502 10 0 ACAERN COC(=O)c1cc(N)cn1C1COC1 725247201 537899205 /nfs/dbraw/zinc/89/92/05/537899205.db2.gz BUSPRSOWXKKDEA-UHFFFAOYSA-N 0 0 196.206 0.428 10 0 ACAERN Cn1cc(Cn2cnc(N)c2)cn1 725248703 537899222 /nfs/dbraw/zinc/89/92/22/537899222.db2.gz PKPHDFHLXLDXDS-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN Cn1nccc1CCn1cnc(N)c1 725248710 537899249 /nfs/dbraw/zinc/89/92/49/537899249.db2.gz QLLDWYHVLOVSAJ-UHFFFAOYSA-N 0 0 191.238 0.442 10 0 ACAERN Cc1cc(N)nn1Cc1cnoc1 725248477 537899276 /nfs/dbraw/zinc/89/92/76/537899276.db2.gz FDUWVMQOMRIUBK-UHFFFAOYSA-N 0 0 178.195 0.810 10 0 ACAERN COC(=O)[C@H](CC(=O)C1CC1)C(C)=O 725248178 537899286 /nfs/dbraw/zinc/89/92/86/537899286.db2.gz MPVXGVXRRJHZKL-MRVPVSSYSA-N 0 0 198.218 0.734 10 0 ACAERN Cn1ccnc1CCn1cnc(N)c1 725248681 537899576 /nfs/dbraw/zinc/89/95/76/537899576.db2.gz HXJSGOOCHRRXJN-UHFFFAOYSA-N 0 0 191.238 0.442 10 0 ACAERN CCC(CC)n1cc(N)c(=O)[nH]c1=O 725247377 537899751 /nfs/dbraw/zinc/89/97/51/537899751.db2.gz OZGBDWFUWVNNGB-UHFFFAOYSA-N 0 0 197.238 0.892 10 0 ACAERN Nc1cn(CCCn2ccnc2)cn1 725247249 537899857 /nfs/dbraw/zinc/89/98/57/537899857.db2.gz FRGBLFVHWHNSSV-UHFFFAOYSA-N 0 0 191.238 0.752 10 0 ACAERN Nc1cn(CC2CCOCC2)cn1 725248693 537899944 /nfs/dbraw/zinc/89/99/44/537899944.db2.gz MAUSFVSALFQMQU-UHFFFAOYSA-N 0 0 181.239 0.892 10 0 ACAERN COC(=O)[C@@H](CC(=O)C1CC1)C(C)=O 725248179 537899957 /nfs/dbraw/zinc/89/99/57/537899957.db2.gz MPVXGVXRRJHZKL-QMMMGPOBSA-N 0 0 198.218 0.734 10 0 ACAERN CCC[C@@H](C)n1cc(N)c(=O)[nH]c1=O 725247284 537899966 /nfs/dbraw/zinc/89/99/66/537899966.db2.gz GXXQKUIRINSYCL-ZCFIWIBFSA-N 0 0 197.238 0.892 10 0 ACAERN Nc1cn(CO[C@@H]2CCCOC2)cn1 725246914 537900063 /nfs/dbraw/zinc/90/00/63/537900063.db2.gz AVUYTSRHGYHWHW-MRVPVSSYSA-N 0 0 197.238 0.618 10 0 ACAERN Nc1cn([C@H]2CCCCNC2=O)cn1 725248712 537900079 /nfs/dbraw/zinc/90/00/79/537900079.db2.gz RIPWVOIPGHOYHS-ZETCQYMHSA-N 0 0 194.238 0.307 10 0 ACAERN Nc1ccc(=O)n(C2COC2)c1 725247415 537900091 /nfs/dbraw/zinc/90/00/91/537900091.db2.gz UXRSVJRLAFESGN-UHFFFAOYSA-N 0 0 166.180 0.002 10 0 ACAERN CCOCCCn1cc(N)cn1 83551235 537900156 /nfs/dbraw/zinc/90/01/56/537900156.db2.gz FNJMQTUYIXMWGX-UHFFFAOYSA-N 0 0 169.228 0.892 10 0 ACAERN Nc1ncn(CCC[C@H]2CCCO2)n1 83526954 537900171 /nfs/dbraw/zinc/90/01/71/537900171.db2.gz NFUNFXXRXXVEOX-QMMMGPOBSA-N 0 0 196.254 0.820 10 0 ACAERN CCOCCCn1cnc(N)n1 83551246 537900260 /nfs/dbraw/zinc/90/02/60/537900260.db2.gz BDCJUXPDSKHQBH-UHFFFAOYSA-N 0 0 170.216 0.287 10 0 ACAERN CC[C@@H](O)CS(=O)(=O)NC(C)C 725246830 537900276 /nfs/dbraw/zinc/90/02/76/537900276.db2.gz YEWQWTNVQVDBQF-SSDOTTSWSA-N 0 0 195.284 0.085 10 0 ACAERN CCC[C@H](C)n1cc(N)c(=O)[nH]c1=O 725247283 537900298 /nfs/dbraw/zinc/90/02/98/537900298.db2.gz GXXQKUIRINSYCL-LURJTMIESA-N 0 0 197.238 0.892 10 0 ACAERN Nc1cn(CO[C@H]2CCCOC2)cn1 725246915 537900373 /nfs/dbraw/zinc/90/03/73/537900373.db2.gz AVUYTSRHGYHWHW-QMMMGPOBSA-N 0 0 197.238 0.618 10 0 ACAERN CCCCOC(=O)Cn1cnc(N)c1 725247233 537900386 /nfs/dbraw/zinc/90/03/86/537900386.db2.gz CRWHBNGPLFXXMU-UHFFFAOYSA-N 0 0 197.238 0.809 10 0 ACAERN C[C@@H](O)CCCn1cnc(N)c1 725249029 537905114 /nfs/dbraw/zinc/90/51/14/537905114.db2.gz RBENTZWUUWAKGW-SSDOTTSWSA-N 0 0 169.228 0.626 10 0 ACAERN Cc1cc(=O)n(C2COC2)cc1N 725247429 537900433 /nfs/dbraw/zinc/90/04/33/537900433.db2.gz XEGKVCMPXJJJHU-UHFFFAOYSA-N 0 0 180.207 0.310 10 0 ACAERN Nc1ncn(CC[C@H]2CCCO2)n1 83526956 537900475 /nfs/dbraw/zinc/90/04/75/537900475.db2.gz VDIIWJHJVRPPPQ-SSDOTTSWSA-N 0 0 182.227 0.429 10 0 ACAERN COC(=O)[C@@H](C)n1ncc(N)c1C 725249451 537908564 /nfs/dbraw/zinc/90/85/64/537908564.db2.gz SAZNWZNGSPANFL-ZCFIWIBFSA-N 0 0 183.211 0.508 10 0 ACAERN CCn1cc(N)c(=O)n(C(C)C)c1=O 725247536 537900665 /nfs/dbraw/zinc/90/06/65/537900665.db2.gz PNQXTLLSWAFFRQ-UHFFFAOYSA-N 0 0 197.238 0.193 10 0 ACAERN Nc1cn(C2COC2)ccc1=O 725247430 537900831 /nfs/dbraw/zinc/90/08/31/537900831.db2.gz XICRDNHAORHVTD-UHFFFAOYSA-N 0 0 166.180 0.002 10 0 ACAERN O=c1ccn(C2CCOCC2)[nH]1 725247648 537900847 /nfs/dbraw/zinc/90/08/47/537900847.db2.gz SWXJIVRVGFAQQC-UHFFFAOYSA-N 0 0 168.196 0.940 10 0 ACAERN CCC(=O)[C@H](CC(C)=O)C(=O)OC 725248426 537900941 /nfs/dbraw/zinc/90/09/41/537900941.db2.gz UWSDMWVLYRWTIV-ZETCQYMHSA-N 0 0 186.207 0.734 10 0 ACAERN COCCOCn1cnc(N)c1 725248495 537901508 /nfs/dbraw/zinc/90/15/08/537901508.db2.gz LUMGUQIMTXYBRB-UHFFFAOYSA-N 0 0 171.200 0.086 10 0 ACAERN Cc1c(N)ccc(=O)n1C1COC1 725247366 537900971 /nfs/dbraw/zinc/90/09/71/537900971.db2.gz NKYRRAOYXFLXPL-UHFFFAOYSA-N 0 0 180.207 0.310 10 0 ACAERN Nc1ccc(=O)n(C2CCOCC2)c1 725248484 537900983 /nfs/dbraw/zinc/90/09/83/537900983.db2.gz GAYCLZSLNAIALP-UHFFFAOYSA-N 0 0 194.234 0.782 10 0 ACAERN Nc1cn(COC2CCOCC2)cn1 725247759 537902260 /nfs/dbraw/zinc/90/22/60/537902260.db2.gz XEICRQATSDGFRL-UHFFFAOYSA-N 0 0 197.238 0.618 10 0 ACAERN CC[C@H](C)n1cc(N)c(=O)[nH]c1=O 725247223 537901300 /nfs/dbraw/zinc/90/13/00/537901300.db2.gz CDZYPJBUWCGCRB-YFKPBYRVSA-N 0 0 183.211 0.502 10 0 ACAERN Nc1cn([C@@H]2CCCCNC2=O)cn1 725248711 537901307 /nfs/dbraw/zinc/90/13/07/537901307.db2.gz RIPWVOIPGHOYHS-SSDOTTSWSA-N 0 0 194.238 0.307 10 0 ACAERN CC(C)OCCn1cnc(N)c1 725248476 537901376 /nfs/dbraw/zinc/90/13/76/537901376.db2.gz DZRGOICQLUUKHA-UHFFFAOYSA-N 0 0 169.228 0.890 10 0 ACAERN CC[C@H](O)CS(=O)(=O)NC(C)C 725246831 537901476 /nfs/dbraw/zinc/90/14/76/537901476.db2.gz YEWQWTNVQVDBQF-ZETCQYMHSA-N 0 0 195.284 0.085 10 0 ACAERN Nc1cn(Cc2ncccn2)cn1 725248509 537901650 /nfs/dbraw/zinc/90/16/50/537901650.db2.gz NPYMVKAJYKFGBV-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN CC(C)(O)CCn1cnc(N)c1 725248504 537901801 /nfs/dbraw/zinc/90/18/01/537901801.db2.gz MDVJFKRGGHHTEC-UHFFFAOYSA-N 0 0 169.228 0.626 10 0 ACAERN COC(=O)[C@@H](C)C(=O)[C@H]1CCOC1 83717932 537901908 /nfs/dbraw/zinc/90/19/08/537901908.db2.gz ANLYMVADVGPNRB-BQBZGAKWSA-N 0 0 186.207 0.401 10 0 ACAERN CCOC(=O)[C@H](CC)n1cnc(N)c1 725247792 537901931 /nfs/dbraw/zinc/90/19/31/537901931.db2.gz YOGSJJCEODWJFR-ZETCQYMHSA-N 0 0 197.238 0.980 10 0 ACAERN CCOC(=O)[C@@H](CC)n1cnc(N)c1 725247791 537901946 /nfs/dbraw/zinc/90/19/46/537901946.db2.gz YOGSJJCEODWJFR-SSDOTTSWSA-N 0 0 197.238 0.980 10 0 ACAERN COC(=O)[C@H](CC(C)=O)C(=O)C1CC1 725248085 537901962 /nfs/dbraw/zinc/90/19/62/537901962.db2.gz KFPBMJLYLSCRON-MRVPVSSYSA-N 0 0 198.218 0.734 10 0 ACAERN CC[C@@H](C)n1c(=O)c(N)cn(C)c1=O 725247423 537901988 /nfs/dbraw/zinc/90/19/88/537901988.db2.gz VSMBRIRXFRWVTK-ZCFIWIBFSA-N 0 0 197.238 0.100 10 0 ACAERN CC[C@H](C)n1c(=O)c(N)cn(C)c1=O 725247422 537902013 /nfs/dbraw/zinc/90/20/13/537902013.db2.gz VSMBRIRXFRWVTK-LURJTMIESA-N 0 0 197.238 0.100 10 0 ACAERN CC[C@@H](C)n1cc(N)c(=O)[nH]c1=O 725247220 537902136 /nfs/dbraw/zinc/90/21/36/537902136.db2.gz CDZYPJBUWCGCRB-RXMQYKEDSA-N 0 0 183.211 0.502 10 0 ACAERN COC(=O)[C@H](C)C(=O)[C@@H]1CCOC1 83717930 537902247 /nfs/dbraw/zinc/90/22/47/537902247.db2.gz ANLYMVADVGPNRB-RNFRBKRXSA-N 0 0 186.207 0.401 10 0 ACAERN Cc1cnn(CCn2cnc(N)c2)c1 725247379 537902251 /nfs/dbraw/zinc/90/22/51/537902251.db2.gz PDDGWJWDZSILCV-UHFFFAOYSA-N 0 0 191.238 0.670 10 0 ACAERN COC(=O)[C@@H](CC(C)=O)C(=O)C1CC1 725248086 537902303 /nfs/dbraw/zinc/90/23/03/537902303.db2.gz KFPBMJLYLSCRON-QMMMGPOBSA-N 0 0 198.218 0.734 10 0 ACAERN O=c1ccn(-c2ncccn2)[nH]1 725247583 537902322 /nfs/dbraw/zinc/90/23/22/537902322.db2.gz REAWBXYMGDMFKO-UHFFFAOYSA-N 0 0 162.152 0.368 10 0 ACAERN Nc1cn(C2CCOCC2)ccc1=O 725248507 537902430 /nfs/dbraw/zinc/90/24/30/537902430.db2.gz MVSMSDLDQPJIEI-UHFFFAOYSA-N 0 0 194.234 0.782 10 0 ACAERN Nc1cn(C[C@H]2CCOC2)cn1 725248555 537902477 /nfs/dbraw/zinc/90/24/77/537902477.db2.gz VAROHVBQNDKTQO-SSDOTTSWSA-N 0 0 167.212 0.502 10 0 ACAERN CCC(=O)[C@@H](CC(C)=O)C(=O)OC 725248425 537902490 /nfs/dbraw/zinc/90/24/90/537902490.db2.gz UWSDMWVLYRWTIV-SSDOTTSWSA-N 0 0 186.207 0.734 10 0 ACAERN CCOCn1cc(N)cc1C(=O)OC 83756062 537902529 /nfs/dbraw/zinc/90/25/29/537902529.db2.gz UVKXYSLNRFRWND-UHFFFAOYSA-N 0 0 198.222 0.851 10 0 ACAERN COC(=O)c1cc(N)cn1C[C@H](C)O 83676799 537902559 /nfs/dbraw/zinc/90/25/59/537902559.db2.gz KBKDFTNEGOKNGK-LURJTMIESA-N 0 0 198.222 0.238 10 0 ACAERN COCn1cc(N)cc1C(=O)OC 83748904 537902632 /nfs/dbraw/zinc/90/26/32/537902632.db2.gz IVWZBBWGQOOZHW-UHFFFAOYSA-N 0 0 184.195 0.461 10 0 ACAERN COC(=O)c1cc(N)cn1C[C@@H](C)O 83676801 537902881 /nfs/dbraw/zinc/90/28/81/537902881.db2.gz KBKDFTNEGOKNGK-ZCFIWIBFSA-N 0 0 198.222 0.238 10 0 ACAERN CC(C)(C)[C@H](O)Cn1cnc(N)c1 725248800 537902908 /nfs/dbraw/zinc/90/29/08/537902908.db2.gz RGLJOJLBQNRHNN-SSDOTTSWSA-N 0 0 183.255 0.872 10 0 ACAERN CCn1ncnc1Cn1cnc(N)c1 725248855 537902933 /nfs/dbraw/zinc/90/29/33/537902933.db2.gz HEFXRRLKTSZUAS-UHFFFAOYSA-N 0 0 192.226 0.125 10 0 ACAERN Cc1c(N)ccc(=O)n1[C@@H]1CCOC1 725249127 537902967 /nfs/dbraw/zinc/90/29/67/537902967.db2.gz KUPZMGIGBARDNZ-MRVPVSSYSA-N 0 0 194.234 0.700 10 0 ACAERN Nc1cn(CO[C@H]2CCOC2)cn1 725248728 537903277 /nfs/dbraw/zinc/90/32/77/537903277.db2.gz WGVSPJOQJHTUQI-ZETCQYMHSA-N 0 0 183.211 0.228 10 0 ACAERN Nc1ccc(=O)n([C@H]2CCCOC2)c1 725248778 537903437 /nfs/dbraw/zinc/90/34/37/537903437.db2.gz LLBSZLRELFVSGI-VIFPVBQESA-N 0 0 194.234 0.782 10 0 ACAERN Nc1cn([C@@H]2CCOC2)ccc1=O 725249155 537903466 /nfs/dbraw/zinc/90/34/66/537903466.db2.gz QHQWYNPFIXMWLK-SSDOTTSWSA-N 0 0 180.207 0.392 10 0 ACAERN Nc1cn(CCC(=O)NC2CC2)cn1 725248732 537903506 /nfs/dbraw/zinc/90/35/06/537903506.db2.gz YGYXCSOQPYECKV-UHFFFAOYSA-N 0 0 194.238 0.134 10 0 ACAERN Nc1cn([C@H]2CCCOC2)ccc1=O 725248819 537903590 /nfs/dbraw/zinc/90/35/90/537903590.db2.gz ZWKTZIZTJUAAQY-QMMMGPOBSA-N 0 0 194.234 0.782 10 0 ACAERN CC(C)[C@H](O)Cn1cnc(N)c1 725249033 537903640 /nfs/dbraw/zinc/90/36/40/537903640.db2.gz SGHVZHOAIGCXHL-SSDOTTSWSA-N 0 0 169.228 0.482 10 0 ACAERN COCN1C(=O)Cc2cc(N)ccc21 83748882 537903604 /nfs/dbraw/zinc/90/36/04/537903604.db2.gz YJXYXONHOWZLDD-UHFFFAOYSA-N 0 0 192.218 0.762 10 0 ACAERN C[C@H](C(=O)N(C)C)n1cnc(N)c1 725248725 537903656 /nfs/dbraw/zinc/90/36/56/537903656.db2.gz UXUKSRDRCTVFAW-ZCFIWIBFSA-N 0 0 182.227 0.115 10 0 ACAERN COC(=O)[C@@H](C)n1ccc(=O)c(N)c1 725248997 537903691 /nfs/dbraw/zinc/90/36/91/537903691.db2.gz KFKIIOSNHGVQQG-ZCFIWIBFSA-N 0 0 196.206 0.165 10 0 ACAERN COCCCCn1cnc(N)c1 725248934 537903702 /nfs/dbraw/zinc/90/37/02/537903702.db2.gz LJBLZVYBPKCYCO-UHFFFAOYSA-N 0 0 169.228 0.892 10 0 ACAERN CC(C)[C@H](C)n1cc(N)c(=O)[nH]c1=O 725249206 537903756 /nfs/dbraw/zinc/90/37/56/537903756.db2.gz AHAKQONIDNIDCB-LURJTMIESA-N 0 0 197.238 0.748 10 0 ACAERN Nc1cccn([C@H]2CCCOC2)c1=O 725248750 537903778 /nfs/dbraw/zinc/90/37/78/537903778.db2.gz DNSQAHXNJHBTBH-QMMMGPOBSA-N 0 0 194.234 0.782 10 0 ACAERN CC(C)(C)[C@@H](O)Cn1cnc(N)c1 725248801 537903874 /nfs/dbraw/zinc/90/38/74/537903874.db2.gz RGLJOJLBQNRHNN-ZETCQYMHSA-N 0 0 183.255 0.872 10 0 ACAERN Nc1cn(CCn2cccn2)cn1 725248806 537903942 /nfs/dbraw/zinc/90/39/42/537903942.db2.gz UCWUHHHLVFNJDE-UHFFFAOYSA-N 0 0 177.211 0.362 10 0 ACAERN Cn1ncnc1Cc1cccc(N)c1 83739377 537903967 /nfs/dbraw/zinc/90/39/67/537903967.db2.gz BIMVEOLAMDXHFD-UHFFFAOYSA-N 0 0 188.234 0.988 10 0 ACAERN CC(C)OC(=O)Cn1cnc(N)c1 725248811 537903995 /nfs/dbraw/zinc/90/39/95/537903995.db2.gz VQGGFSYRCYTCBD-UHFFFAOYSA-N 0 0 183.211 0.417 10 0 ACAERN COCCOCCn1cnc(N)c1 725248867 537904024 /nfs/dbraw/zinc/90/40/24/537904024.db2.gz KAJSUBQDEOZQIB-UHFFFAOYSA-N 0 0 185.227 0.128 10 0 ACAERN Cc1nccn1CCn1cnc(N)c1 725249195 537904040 /nfs/dbraw/zinc/90/40/40/537904040.db2.gz YUXYNCLRAHWCHJ-UHFFFAOYSA-N 0 0 191.238 0.670 10 0 ACAERN Nc1cn(Cc2cncs2)cn1 725249000 537904077 /nfs/dbraw/zinc/90/40/77/537904077.db2.gz KWFPELOMNGSRTA-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN COC(=O)[C@H](C)C(=O)[C@H]1CCOC1 83717934 537904119 /nfs/dbraw/zinc/90/41/19/537904119.db2.gz ANLYMVADVGPNRB-RQJHMYQMSA-N 0 0 186.207 0.401 10 0 ACAERN CCn1cc(Cn2cnc(N)c2)cn1 725249143 537904135 /nfs/dbraw/zinc/90/41/35/537904135.db2.gz OJKLQWOANMKZOO-UHFFFAOYSA-N 0 0 191.238 0.730 10 0 ACAERN Nc1ccc(=O)n([C@@H]2CCCOC2)c1 725248777 537904159 /nfs/dbraw/zinc/90/41/59/537904159.db2.gz LLBSZLRELFVSGI-SECBINFHSA-N 0 0 194.234 0.782 10 0 ACAERN COC(=O)[C@@H](C)C(=O)[C@@H]1CCOC1 83717928 537904194 /nfs/dbraw/zinc/90/41/94/537904194.db2.gz ANLYMVADVGPNRB-NKWVEPMBSA-N 0 0 186.207 0.401 10 0 ACAERN COC[C@H](C)n1cc(N)c(C)cc1=O 725248941 537904252 /nfs/dbraw/zinc/90/42/52/537904252.db2.gz OZWGXQWEFIKGHK-QMMMGPOBSA-N 0 0 196.250 0.946 10 0 ACAERN COC[C@H](C)n1c(C)c(N)ccc1=O 725248967 537904264 /nfs/dbraw/zinc/90/42/64/537904264.db2.gz ZYJNYGUDZCMYKT-ZETCQYMHSA-N 0 0 196.250 0.946 10 0 ACAERN CCOC(=O)[C@H](C)n1cnc(N)c1 725248886 537904268 /nfs/dbraw/zinc/90/42/68/537904268.db2.gz OLMOLDMAOBXTLM-LURJTMIESA-N 0 0 183.211 0.589 10 0 ACAERN CCOC(=O)[C@@H](C)n1cnc(N)c1 725248887 537904320 /nfs/dbraw/zinc/90/43/20/537904320.db2.gz OLMOLDMAOBXTLM-ZCFIWIBFSA-N 0 0 183.211 0.589 10 0 ACAERN Nc1cn(Cc2cccnc2)cn1 725248902 537904425 /nfs/dbraw/zinc/90/44/25/537904425.db2.gz SWMFYKLISGCTQL-UHFFFAOYSA-N 0 0 174.207 0.909 10 0 ACAERN Nc1cccn([C@H]2CCOC2)c1=O 725249132 537904444 /nfs/dbraw/zinc/90/44/44/537904444.db2.gz LMILVNMURIBQMU-ZETCQYMHSA-N 0 0 180.207 0.392 10 0 ACAERN CN(C(=O)Cn1cnc(N)c1)C1CC1 725248863 537904467 /nfs/dbraw/zinc/90/44/67/537904467.db2.gz IZVSQTRZLLHPJM-UHFFFAOYSA-N 0 0 194.238 0.086 10 0 ACAERN Nc1cccn([C@@H]2CCCOC2)c1=O 725248749 537904581 /nfs/dbraw/zinc/90/45/81/537904581.db2.gz DNSQAHXNJHBTBH-MRVPVSSYSA-N 0 0 194.234 0.782 10 0 ACAERN Cc1c(N)ccc(=O)n1[C@H]1CCOC1 725249128 537904664 /nfs/dbraw/zinc/90/46/64/537904664.db2.gz KUPZMGIGBARDNZ-QMMMGPOBSA-N 0 0 194.234 0.700 10 0 ACAERN COC[C@@H](C)n1ccc(=O)c(N)c1 725248930 537904684 /nfs/dbraw/zinc/90/46/84/537904684.db2.gz IHFNTKZYLCULJH-SSDOTTSWSA-N 0 0 182.223 0.638 10 0 ACAERN NC(=O)CCCCn1cnc(N)c1 725248876 537904638 /nfs/dbraw/zinc/90/46/38/537904638.db2.gz LUBBKNMEXXRHPJ-UHFFFAOYSA-N 0 0 182.227 0.121 10 0 ACAERN Cc1c(N)cnn1[C@@H]1CCCNC1=O 725249351 537904741 /nfs/dbraw/zinc/90/47/41/537904741.db2.gz MFGZEOGNRWVRGQ-MRVPVSSYSA-N 0 0 194.238 0.225 10 0 ACAERN Nc1ccc(=O)n([C@H]2CCOC2)c1 725249166 537904857 /nfs/dbraw/zinc/90/48/57/537904857.db2.gz ROSFJXMPOKBBEF-QMMMGPOBSA-N 0 0 180.207 0.392 10 0 ACAERN Cc1cc(=O)n([C@H]2CCOC2)cc1N 725249193 537904865 /nfs/dbraw/zinc/90/48/65/537904865.db2.gz XZBRFTGTONKSMU-QMMMGPOBSA-N 0 0 194.234 0.700 10 0 ACAERN COC(=O)[C@H](C)n1ccc(=O)c(N)c1 725248996 537904880 /nfs/dbraw/zinc/90/48/80/537904880.db2.gz KFKIIOSNHGVQQG-LURJTMIESA-N 0 0 196.206 0.165 10 0 ACAERN COC(=O)[C@@H](C)n1cc(N)ccc1=O 725249014 537904984 /nfs/dbraw/zinc/90/49/84/537904984.db2.gz NJIFYZFDXSXSQM-ZCFIWIBFSA-N 0 0 196.206 0.165 10 0 ACAERN COC(=O)[C@H](C)n1cnc(N)c1 725248981 537905006 /nfs/dbraw/zinc/90/50/06/537905006.db2.gz FPQDANXAEKZPQA-YFKPBYRVSA-N 0 0 169.184 0.199 10 0 ACAERN COC[C@@H](C)n1cc(N)c(C)cc1=O 725248940 537905174 /nfs/dbraw/zinc/90/51/74/537905174.db2.gz OZWGXQWEFIKGHK-MRVPVSSYSA-N 0 0 196.250 0.946 10 0 ACAERN COC[C@H](C)n1cc(N)ccc1=O 725248939 537905207 /nfs/dbraw/zinc/90/52/07/537905207.db2.gz NMTZPIJCQZTNRY-ZETCQYMHSA-N 0 0 182.223 0.638 10 0 ACAERN Nc1cn(Cc2csnn2)cn1 725249012 537905225 /nfs/dbraw/zinc/90/52/25/537905225.db2.gz NFZBEFHWJBDQNE-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN Nc1cn(Cc2cnoc2)ccc1=O 725248815 537905245 /nfs/dbraw/zinc/90/52/45/537905245.db2.gz YKOFWRQUUZMTOK-UHFFFAOYSA-N 0 0 191.190 0.467 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)OC 83962859 537905344 /nfs/dbraw/zinc/90/53/44/537905344.db2.gz GWAUJGQQOZEOIO-PHDIDXHHSA-N 0 0 161.201 0.084 10 0 ACAERN Cc1nonc1Cn1cnc(N)c1 725248739 537905412 /nfs/dbraw/zinc/90/54/12/537905412.db2.gz BKJSBICGIFHNTM-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN Nc1cn([C@@H]2CCCOC2)ccc1=O 725248818 537905597 /nfs/dbraw/zinc/90/55/97/537905597.db2.gz ZWKTZIZTJUAAQY-MRVPVSSYSA-N 0 0 194.234 0.782 10 0 ACAERN CC(C)[C@@H](C)n1cc(N)c(=O)[nH]c1=O 725249207 537905603 /nfs/dbraw/zinc/90/56/03/537905603.db2.gz AHAKQONIDNIDCB-ZCFIWIBFSA-N 0 0 197.238 0.748 10 0 ACAERN CC(C)[C@@H](O)Cn1cnc(N)c1 725249034 537905672 /nfs/dbraw/zinc/90/56/72/537905672.db2.gz SGHVZHOAIGCXHL-ZETCQYMHSA-N 0 0 169.228 0.482 10 0 ACAERN Cc1cc(=O)n([C@@H]2CCOC2)cc1N 725249192 537905692 /nfs/dbraw/zinc/90/56/92/537905692.db2.gz XZBRFTGTONKSMU-MRVPVSSYSA-N 0 0 194.234 0.700 10 0 ACAERN Cn1cc(CCn2cnc(N)c2)cn1 725249096 537905753 /nfs/dbraw/zinc/90/57/53/537905753.db2.gz HTGUJSOFCYXHMW-UHFFFAOYSA-N 0 0 191.238 0.442 10 0 ACAERN COC[C@@H](C)n1cc(N)ccc1=O 725248938 537905795 /nfs/dbraw/zinc/90/57/95/537905795.db2.gz NMTZPIJCQZTNRY-SSDOTTSWSA-N 0 0 182.223 0.638 10 0 ACAERN C[C@@H](C(=O)NC1CC1)n1cnc(N)c1 725249071 537905812 /nfs/dbraw/zinc/90/58/12/537905812.db2.gz FIFRVWYMSQJNSW-LURJTMIESA-N 0 0 194.238 0.305 10 0 ACAERN CCNC(=O)[C@H](C)n1cnc(N)c1 725248884 537905845 /nfs/dbraw/zinc/90/58/45/537905845.db2.gz NVIWWEZGTBQZNJ-LURJTMIESA-N 0 0 182.227 0.162 10 0 ACAERN Nc1cn(CCCCCO)cn1 725248918 537905855 /nfs/dbraw/zinc/90/58/55/537905855.db2.gz CSKOXUFPZAXIED-UHFFFAOYSA-N 0 0 169.228 0.628 10 0 ACAERN Cn1ccc(Cn2cnc(N)c2)n1 725248774 537905903 /nfs/dbraw/zinc/90/59/03/537905903.db2.gz KOUDRJCLKIBJQD-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN Nc1ccc(=O)n([C@@H]2CCOC2)c1 725249165 537905933 /nfs/dbraw/zinc/90/59/33/537905933.db2.gz ROSFJXMPOKBBEF-MRVPVSSYSA-N 0 0 180.207 0.392 10 0 ACAERN Cc1cc(Cn2cnc(N)c2)n(C)n1 725249133 537905968 /nfs/dbraw/zinc/90/59/68/537905968.db2.gz MDFIOQZRPUJNCD-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN COC[C@H](C)n1cccc(N)c1=O 725248949 537906083 /nfs/dbraw/zinc/90/60/83/537906083.db2.gz QVBHNLHBNMKDLZ-ZETCQYMHSA-N 0 0 182.223 0.638 10 0 ACAERN Nc1cccn([C@@H]2CCOC2)c1=O 725249131 537906143 /nfs/dbraw/zinc/90/61/43/537906143.db2.gz LMILVNMURIBQMU-SSDOTTSWSA-N 0 0 180.207 0.392 10 0 ACAERN COC[C@@H](C)n1cccc(N)c1=O 725248948 537906251 /nfs/dbraw/zinc/90/62/51/537906251.db2.gz QVBHNLHBNMKDLZ-SSDOTTSWSA-N 0 0 182.223 0.638 10 0 ACAERN Nc1cn(COCC2CC2)cn1 725249003 537906281 /nfs/dbraw/zinc/90/62/81/537906281.db2.gz LBQWWZUEBGCVNC-UHFFFAOYSA-N 0 0 167.212 0.849 10 0 ACAERN Nc1cn(Cc2nccs2)cn1 725248854 537906344 /nfs/dbraw/zinc/90/63/44/537906344.db2.gz HAKQTGJGTATDSH-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN Nc1cn(CO[C@@H]2CCOC2)cn1 725248727 537906354 /nfs/dbraw/zinc/90/63/54/537906354.db2.gz WGVSPJOQJHTUQI-SSDOTTSWSA-N 0 0 183.211 0.228 10 0 ACAERN CCCOCCn1cnc(N)c1 725248736 537906374 /nfs/dbraw/zinc/90/63/74/537906374.db2.gz YQRAOOIBHPTVDD-UHFFFAOYSA-N 0 0 169.228 0.892 10 0 ACAERN COC(=O)[C@@H](C)n1cnc(N)c1 725248980 537906416 /nfs/dbraw/zinc/90/64/16/537906416.db2.gz FPQDANXAEKZPQA-RXMQYKEDSA-N 0 0 169.184 0.199 10 0 ACAERN C[C@@H](C(=O)N(C)C)n1cnc(N)c1 725248724 537906434 /nfs/dbraw/zinc/90/64/34/537906434.db2.gz UXUKSRDRCTVFAW-LURJTMIESA-N 0 0 182.227 0.115 10 0 ACAERN Nc1cn([C@H]2CCOC2)ccc1=O 725249156 537906470 /nfs/dbraw/zinc/90/64/70/537906470.db2.gz QHQWYNPFIXMWLK-ZETCQYMHSA-N 0 0 180.207 0.392 10 0 ACAERN COC[C@H](C)n1ccc(=O)c(N)c1 725248931 537906494 /nfs/dbraw/zinc/90/64/94/537906494.db2.gz IHFNTKZYLCULJH-ZETCQYMHSA-N 0 0 182.223 0.638 10 0 ACAERN COC[C@@H](C)n1c(C)c(N)ccc1=O 725248966 537906507 /nfs/dbraw/zinc/90/65/07/537906507.db2.gz ZYJNYGUDZCMYKT-SSDOTTSWSA-N 0 0 196.250 0.946 10 0 ACAERN C[C@H](C(=O)NC1CC1)n1cnc(N)c1 725249072 537906529 /nfs/dbraw/zinc/90/65/29/537906529.db2.gz FIFRVWYMSQJNSW-ZCFIWIBFSA-N 0 0 194.238 0.305 10 0 ACAERN COC(=O)[C@H](C)n1cc(N)ccc1=O 725249013 537906677 /nfs/dbraw/zinc/90/66/77/537906677.db2.gz NJIFYZFDXSXSQM-LURJTMIESA-N 0 0 196.206 0.165 10 0 ACAERN Cn1ncc2ncc(N)cc21 84308552 537906692 /nfs/dbraw/zinc/90/66/92/537906692.db2.gz PVIBODFCHSCKGX-UHFFFAOYSA-N 0 0 148.169 0.551 10 0 ACAERN Nc1cn(CC(=O)N2CCCC2)cn1 725248845 537906657 /nfs/dbraw/zinc/90/66/57/537906657.db2.gz FLANFHNBYHTPHG-UHFFFAOYSA-N 0 0 194.238 0.088 10 0 ACAERN CCNC(=O)[C@@H](C)n1cnc(N)c1 725248885 537906737 /nfs/dbraw/zinc/90/67/37/537906737.db2.gz NVIWWEZGTBQZNJ-ZCFIWIBFSA-N 0 0 182.227 0.162 10 0 ACAERN CCOCCCn1cnc(N)c1 725248744 537906750 /nfs/dbraw/zinc/90/67/50/537906750.db2.gz CUYZOXCACCLZKJ-UHFFFAOYSA-N 0 0 169.228 0.892 10 0 ACAERN C[C@H](O)CCCn1cnc(N)c1 725249030 537906799 /nfs/dbraw/zinc/90/67/99/537906799.db2.gz RBENTZWUUWAKGW-ZETCQYMHSA-N 0 0 169.228 0.626 10 0 ACAERN Nc1cnn(C[C@@H]2CCC[C@@H](O)C2)n1 725249873 537907129 /nfs/dbraw/zinc/90/71/29/537907129.db2.gz OTMPRCWIIRTDFG-HTQZYQBOSA-N 0 0 196.254 0.411 10 0 ACAERN CC[C@@H](C(=O)OC)n1cc(N)cn1 725249501 537907144 /nfs/dbraw/zinc/90/71/44/537907144.db2.gz IOXUUIZWQLXCBA-ZETCQYMHSA-N 0 0 183.211 0.589 10 0 ACAERN CCCCOCCn1ncc(N)n1 725249685 537907221 /nfs/dbraw/zinc/90/72/21/537907221.db2.gz JCPWOPIGHFEEIW-UHFFFAOYSA-N 0 0 184.243 0.677 10 0 ACAERN CC[C@H](C(=O)OC)n1nc(N)cc1C 725249564 537907275 /nfs/dbraw/zinc/90/72/75/537907275.db2.gz ZVRCGIKCEYBMAI-SSDOTTSWSA-N 0 0 197.238 0.898 10 0 ACAERN CC[C@@H](C(=O)OC)n1ccc(N)n1 725249504 537907310 /nfs/dbraw/zinc/90/73/10/537907310.db2.gz KAXYEIHZDKMCIG-LURJTMIESA-N 0 0 183.211 0.589 10 0 ACAERN CCNC(=O)[C@H](C)n1ncc(N)c1C 725249453 537907317 /nfs/dbraw/zinc/90/73/17/537907317.db2.gz SBHYGWRFVNMMGG-ZETCQYMHSA-N 0 0 196.254 0.471 10 0 ACAERN CC[C@H](C(=O)OC)n1ncc(N)c1C 725249393 537907352 /nfs/dbraw/zinc/90/73/52/537907352.db2.gz JKSDOVXIAVKSBZ-MRVPVSSYSA-N 0 0 197.238 0.898 10 0 ACAERN Nc1cnn(Cc2cccs2)n1 725249654 537907431 /nfs/dbraw/zinc/90/74/31/537907431.db2.gz GVRXHIORDDOJDO-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN CO[C@H](Cn1ncc(N)n1)C(C)C 725249783 537907463 /nfs/dbraw/zinc/90/74/63/537907463.db2.gz MMFZUPSYFPLABL-SSDOTTSWSA-N 0 0 184.243 0.531 10 0 ACAERN Nc1cnn(Cc2ccncc2)n1 725249781 537907552 /nfs/dbraw/zinc/90/75/52/537907552.db2.gz MKQPNHPPAXMUKU-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN COC[C@H](Cn1ncc(N)n1)C(C)C 725249802 537907570 /nfs/dbraw/zinc/90/75/70/537907570.db2.gz NHNDJYVKSYARBM-QMMMGPOBSA-N 0 0 198.270 0.779 10 0 ACAERN Nc1cnn(C[C@H]2CCCO2)n1 725249638 537907619 /nfs/dbraw/zinc/90/76/19/537907619.db2.gz FXQORTHCLZFSNF-ZCFIWIBFSA-N 0 0 168.200 0.039 10 0 ACAERN CCOC(=O)[C@@H](C)n1ncc(N)c1C 725249448 537907628 /nfs/dbraw/zinc/90/76/28/537907628.db2.gz RCRHTGDBDXGZTN-SSDOTTSWSA-N 0 0 197.238 0.898 10 0 ACAERN Cc1nn(C)cc1Cn1ccc(N)n1 725249822 537907637 /nfs/dbraw/zinc/90/76/37/537907637.db2.gz IPXARHWMKTUGSQ-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN COCC[C@H](C)n1ncc(N)n1 725249806 537907665 /nfs/dbraw/zinc/90/76/65/537907665.db2.gz NTONCVUFSLRSFW-LURJTMIESA-N 0 0 170.216 0.458 10 0 ACAERN Nc1cnn(CO[C@@H]2CCCOC2)n1 725249676 537907684 /nfs/dbraw/zinc/90/76/84/537907684.db2.gz HXUMNRNGCIDYKU-SSDOTTSWSA-N 0 0 198.226 0.013 10 0 ACAERN Nc1cn(CCCCCCO)nn1 725249872 537907703 /nfs/dbraw/zinc/90/77/03/537907703.db2.gz OSHCULVPGIJGOD-UHFFFAOYSA-N 0 0 184.243 0.413 10 0 ACAERN CC[C@H](C(=O)OC)n1cc(N)cn1 725249500 537907720 /nfs/dbraw/zinc/90/77/20/537907720.db2.gz IOXUUIZWQLXCBA-SSDOTTSWSA-N 0 0 183.211 0.589 10 0 ACAERN COC(=O)[C@H](C)n1ncc(N)c1C 725249450 537907733 /nfs/dbraw/zinc/90/77/33/537907733.db2.gz SAZNWZNGSPANFL-LURJTMIESA-N 0 0 183.211 0.508 10 0 ACAERN Nc1cnn(C[C@@H]2CCC[C@H](O)C2)n1 725249875 537908302 /nfs/dbraw/zinc/90/83/02/537908302.db2.gz OTMPRCWIIRTDFG-SFYZADRCSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1ccn(Cc2cscn2)n1 725249716 537907743 /nfs/dbraw/zinc/90/77/43/537907743.db2.gz BUFQBKXEZLOUEZ-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN CO[C@H]1CCCC[C@@H]1n1ncc(N)n1 725249869 537907762 /nfs/dbraw/zinc/90/77/62/537907762.db2.gz OOFLZWKTTSRKNA-YUMQZZPRSA-N 0 0 196.254 0.990 10 0 ACAERN Cc1c(N)cnn1[C@H]1CCCNC1=O 725249352 537907777 /nfs/dbraw/zinc/90/77/77/537907777.db2.gz MFGZEOGNRWVRGQ-QMMMGPOBSA-N 0 0 194.238 0.225 10 0 ACAERN Cc1cnn(CCn2ncc(N)n2)c1 725249743 537907835 /nfs/dbraw/zinc/90/78/35/537907835.db2.gz LFYZEUXWFOUQDH-UHFFFAOYSA-N 0 0 192.226 0.065 10 0 ACAERN CCOC(=O)[C@H](C)n1ncc(N)c1C 725249449 537907844 /nfs/dbraw/zinc/90/78/44/537907844.db2.gz RCRHTGDBDXGZTN-ZETCQYMHSA-N 0 0 197.238 0.898 10 0 ACAERN Nc1cnn(CCC[C@@H]2CCCO2)n1 725249761 537907852 /nfs/dbraw/zinc/90/78/52/537907852.db2.gz LYCPLZRBDRGBSL-MRVPVSSYSA-N 0 0 196.254 0.820 10 0 ACAERN CO[C@@H]1CCCC[C@@H]1n1ncc(N)n1 725249867 537907867 /nfs/dbraw/zinc/90/78/67/537907867.db2.gz OOFLZWKTTSRKNA-JGVFFNPUSA-N 0 0 196.254 0.990 10 0 ACAERN CCn1cc(Cn2ncc(N)n2)cn1 725249742 537907875 /nfs/dbraw/zinc/90/78/75/537907875.db2.gz LBAARILJLQOFOP-UHFFFAOYSA-N 0 0 192.226 0.125 10 0 ACAERN C[C@H]1CC[C@H](Cn2ncc(N)n2)O1 725249628 537907900 /nfs/dbraw/zinc/90/79/00/537907900.db2.gz FDYHFQYAOWZGPC-NKWVEPMBSA-N 0 0 182.227 0.428 10 0 ACAERN Cc1c(N)cnn1[C@H]1CCOC1=O 725249417 537907927 /nfs/dbraw/zinc/90/79/27/537907927.db2.gz COSBNZYCAAGGCD-ZETCQYMHSA-N 0 0 181.195 0.262 10 0 ACAERN CC[C@H](C(N)=O)n1ncc(N)c1C 725249454 537907938 /nfs/dbraw/zinc/90/79/38/537907938.db2.gz VJCVSWHNYHCSAY-SSDOTTSWSA-N 0 0 182.227 0.210 10 0 ACAERN Nc1cnn([C@H]2CCCOC2)n1 725249651 537907948 /nfs/dbraw/zinc/90/79/48/537907948.db2.gz GRGBQIHAIVKBFP-LURJTMIESA-N 0 0 168.200 0.212 10 0 ACAERN C[C@H]1CC[C@@H](Cn2ncc(N)n2)O1 725249627 537907963 /nfs/dbraw/zinc/90/79/63/537907963.db2.gz FDYHFQYAOWZGPC-BQBZGAKWSA-N 0 0 182.227 0.428 10 0 ACAERN COC(C)(C)CCn1ncc(N)n1 725249710 537908055 /nfs/dbraw/zinc/90/80/55/537908055.db2.gz JUOWXWUWYSPXIK-UHFFFAOYSA-N 0 0 184.243 0.675 10 0 ACAERN Cc1cccnc1Cn1ncc(N)n1 725249657 537908074 /nfs/dbraw/zinc/90/80/74/537908074.db2.gz GYZUEFOGIJIZES-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN C[C@H](O)CCCn1ncc(N)n1 725249571 537908099 /nfs/dbraw/zinc/90/80/99/537908099.db2.gz AYGHEXNCPGGGQK-LURJTMIESA-N 0 0 170.216 0.021 10 0 ACAERN Nc1cnn(C[C@H]2CCC[C@@H](O)C2)n1 725249874 537908127 /nfs/dbraw/zinc/90/81/27/537908127.db2.gz OTMPRCWIIRTDFG-JGVFFNPUSA-N 0 0 196.254 0.411 10 0 ACAERN COC(=O)C(C)(C)Cn1ncc(N)n1 725249608 537908160 /nfs/dbraw/zinc/90/81/60/537908160.db2.gz CPZWJJVNDQCAFF-UHFFFAOYSA-N 0 0 198.226 0.060 10 0 ACAERN CO[C@H]1CCC[C@H]1n1ncc(N)n1 725249666 537908179 /nfs/dbraw/zinc/90/81/79/537908179.db2.gz HRBKTVWMKTYVMC-RQJHMYQMSA-N 0 0 182.227 0.600 10 0 ACAERN Nc1cnn(CCC2CCOCC2)n1 725249814 537908196 /nfs/dbraw/zinc/90/81/96/537908196.db2.gz OCPYQOVMSMMJNL-UHFFFAOYSA-N 0 0 196.254 0.677 10 0 ACAERN CC(C)CCOCCn1ncc(N)n1 725249601 537908249 /nfs/dbraw/zinc/90/82/49/537908249.db2.gz BZUQMHOAUOTUIY-UHFFFAOYSA-N 0 0 198.270 0.923 10 0 ACAERN CC1(C)CC[C@@H](Cn2ncc(N)n2)O1 725249605 537908266 /nfs/dbraw/zinc/90/82/66/537908266.db2.gz CCTDSJVYBPPEOM-ZETCQYMHSA-N 0 0 196.254 0.818 10 0 ACAERN CC(C)(O)CCn1cc(N)nn1 725249659 537908327 /nfs/dbraw/zinc/90/83/27/537908327.db2.gz HIYFXEWLYNGXEX-UHFFFAOYSA-N 0 0 170.216 0.021 10 0 ACAERN CC(C)(C)[C@@H](O)Cn1ncc(N)n1 725249546 537908337 /nfs/dbraw/zinc/90/83/37/537908337.db2.gz ANUADUKPGPNPGZ-LURJTMIESA-N 0 0 184.243 0.267 10 0 ACAERN Nc1ncn(CCOC(F)(F)F)n1 84178140 537908347 /nfs/dbraw/zinc/90/83/47/537908347.db2.gz ZVYATCPVQPRIFJ-UHFFFAOYSA-N 0 0 196.132 0.397 10 0 ACAERN C[C@@H]1CC[C@@H](Cn2ncc(N)n2)O1 725249630 537908350 /nfs/dbraw/zinc/90/83/50/537908350.db2.gz FDYHFQYAOWZGPC-RQJHMYQMSA-N 0 0 182.227 0.428 10 0 ACAERN Nc1cnn(C[C@@H]2CCCO2)n1 725249637 537908427 /nfs/dbraw/zinc/90/84/27/537908427.db2.gz FXQORTHCLZFSNF-LURJTMIESA-N 0 0 168.200 0.039 10 0 ACAERN Cc1c(N)cnn1[C@@H]1CCOC1=O 725249416 537908446 /nfs/dbraw/zinc/90/84/46/537908446.db2.gz COSBNZYCAAGGCD-SSDOTTSWSA-N 0 0 181.195 0.262 10 0 ACAERN COCC[C@@H](C)n1ncc(N)n1 725249808 537908475 /nfs/dbraw/zinc/90/84/75/537908475.db2.gz NTONCVUFSLRSFW-ZCFIWIBFSA-N 0 0 170.216 0.458 10 0 ACAERN CCNC(=O)[C@@H](C)n1ncc(N)c1C 725249452 537908465 /nfs/dbraw/zinc/90/84/65/537908465.db2.gz SBHYGWRFVNMMGG-SSDOTTSWSA-N 0 0 196.254 0.471 10 0 ACAERN CC[C@@H](C(=O)OC)n1cc(C)c(N)n1 725249492 537908545 /nfs/dbraw/zinc/90/85/45/537908545.db2.gz BUVYCJBVWZLCPP-ZETCQYMHSA-N 0 0 197.238 0.898 10 0 ACAERN Cc1nc(Cn2ncc(N)n2)cs1 725249684 537908568 /nfs/dbraw/zinc/90/85/68/537908568.db2.gz IYNHNECJEIFFAD-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cc1cccc(Cn2ncc(N)n2)n1 725249759 537908597 /nfs/dbraw/zinc/90/85/97/537908597.db2.gz LVUAYAQMLPJXQG-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN CC1(C)CC[C@H](Cn2ncc(N)n2)O1 725249604 537908601 /nfs/dbraw/zinc/90/86/01/537908601.db2.gz CCTDSJVYBPPEOM-SSDOTTSWSA-N 0 0 196.254 0.818 10 0 ACAERN Cc1csc(Cn2ncc(N)n2)n1 725249803 537908623 /nfs/dbraw/zinc/90/86/23/537908623.db2.gz NMPLYRWKVUBQHP-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Nc1cnn(CCCCCO)n1 725249739 537908630 /nfs/dbraw/zinc/90/86/30/537908630.db2.gz KPOYZHIIYOADKM-UHFFFAOYSA-N 0 0 170.216 0.023 10 0 ACAERN Cc1ncccc1Cn1ncc(N)n1 725249798 537908650 /nfs/dbraw/zinc/90/86/50/537908650.db2.gz NEGROPOXVXMTRA-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN Nc1cnn(CC2CCOCC2)n1 725249626 537908660 /nfs/dbraw/zinc/90/86/60/537908660.db2.gz FCJJEZZOHFCYBF-UHFFFAOYSA-N 0 0 182.227 0.287 10 0 ACAERN C[C@@H](O)CCCn1ncc(N)n1 725249572 537908665 /nfs/dbraw/zinc/90/86/65/537908665.db2.gz AYGHEXNCPGGGQK-ZCFIWIBFSA-N 0 0 170.216 0.021 10 0 ACAERN Nc1cnn(CCCn2ccnc2)n1 725249607 537908671 /nfs/dbraw/zinc/90/86/71/537908671.db2.gz CMLZZHWPJZIPBF-UHFFFAOYSA-N 0 0 192.226 0.147 10 0 ACAERN CC[C@H](C(=O)OC)n1cc(C)c(N)n1 725249491 537908690 /nfs/dbraw/zinc/90/86/90/537908690.db2.gz BUVYCJBVWZLCPP-SSDOTTSWSA-N 0 0 197.238 0.898 10 0 ACAERN CC[C@H](C(=O)OC)n1ccc(N)n1 725249505 537908703 /nfs/dbraw/zinc/90/87/03/537908703.db2.gz KAXYEIHZDKMCIG-ZCFIWIBFSA-N 0 0 183.211 0.589 10 0 ACAERN CC(C)(C)[C@H](O)Cn1ncc(N)n1 725249548 537908712 /nfs/dbraw/zinc/90/87/12/537908712.db2.gz ANUADUKPGPNPGZ-ZCFIWIBFSA-N 0 0 184.243 0.267 10 0 ACAERN Nc1cnn(CCC(F)(F)F)n1 725249687 537908735 /nfs/dbraw/zinc/90/87/35/537908735.db2.gz JFOGFGMFDNEZBH-UHFFFAOYSA-N 0 0 180.133 0.813 10 0 ACAERN CO[C@@H]1CCC[C@@H]1n1ncc(N)n1 725249664 537908752 /nfs/dbraw/zinc/90/87/52/537908752.db2.gz HRBKTVWMKTYVMC-NKWVEPMBSA-N 0 0 182.227 0.600 10 0 ACAERN Cc1c(N)cnn1[C@@H]1CCN(C)C1=O 725249477 537908762 /nfs/dbraw/zinc/90/87/62/537908762.db2.gz YROAUOOXIBPJGK-MRVPVSSYSA-N 0 0 194.238 0.177 10 0 ACAERN C[C@@H]1CC[C@H](Cn2ncc(N)n2)O1 725249629 537908784 /nfs/dbraw/zinc/90/87/84/537908784.db2.gz FDYHFQYAOWZGPC-RNFRBKRXSA-N 0 0 182.227 0.428 10 0 ACAERN CO[C@@H]1CCC[C@H]1n1ncc(N)n1 725249665 537908791 /nfs/dbraw/zinc/90/87/91/537908791.db2.gz HRBKTVWMKTYVMC-RNFRBKRXSA-N 0 0 182.227 0.600 10 0 ACAERN CNC(=O)[C@H](C)n1ncc(N)c1C 725249419 537908815 /nfs/dbraw/zinc/90/88/15/537908815.db2.gz GELOECINXHTFHT-LURJTMIESA-N 0 0 182.227 0.081 10 0 ACAERN CC(C)OCCn1ncc(N)n1 725249622 537908822 /nfs/dbraw/zinc/90/88/22/537908822.db2.gz DQVGVFXPQACVCY-UHFFFAOYSA-N 0 0 170.216 0.285 10 0 ACAERN CO[C@H]1CCCC[C@H]1n1ncc(N)n1 725249868 537908887 /nfs/dbraw/zinc/90/88/87/537908887.db2.gz OOFLZWKTTSRKNA-SFYZADRCSA-N 0 0 196.254 0.990 10 0 ACAERN Nc1cnn([C@@H]2CCCOC2)n1 725249652 537908895 /nfs/dbraw/zinc/90/88/95/537908895.db2.gz GRGBQIHAIVKBFP-ZCFIWIBFSA-N 0 0 168.200 0.212 10 0 ACAERN Nc1cn(CCC2(O)CCC2)nn1 725249658 537908856 /nfs/dbraw/zinc/90/88/56/537908856.db2.gz GZNPHISQGMYXBE-UHFFFAOYSA-N 0 0 182.227 0.165 10 0 ACAERN CC[C@@H](C(=O)OC)n1ncc(N)c1C 725249394 537909004 /nfs/dbraw/zinc/90/90/04/537909004.db2.gz JKSDOVXIAVKSBZ-QMMMGPOBSA-N 0 0 197.238 0.898 10 0 ACAERN COC1(CCn2ncc(N)n2)CCC1 725249614 537909069 /nfs/dbraw/zinc/90/90/69/537909069.db2.gz DDZWRQJOSWEEMG-UHFFFAOYSA-N 0 0 196.254 0.820 10 0 ACAERN Nc1cnn(CO[C@H]2CCCOC2)n1 725249677 537909144 /nfs/dbraw/zinc/90/91/44/537909144.db2.gz HXUMNRNGCIDYKU-ZETCQYMHSA-N 0 0 198.226 0.013 10 0 ACAERN Nc1cnn(COCC(F)(F)F)n1 725249641 537909152 /nfs/dbraw/zinc/90/91/52/537909152.db2.gz GGDYPDKPILBQEY-UHFFFAOYSA-N 0 0 196.132 0.397 10 0 ACAERN COC[C@@H](Cn1ncc(N)n1)C(C)C 725249801 537909193 /nfs/dbraw/zinc/90/91/93/537909193.db2.gz NHNDJYVKSYARBM-MRVPVSSYSA-N 0 0 198.270 0.779 10 0 ACAERN Cc1c(N)cnn1[C@H]1CCN(C)C1=O 725249478 537909230 /nfs/dbraw/zinc/90/92/30/537909230.db2.gz YROAUOOXIBPJGK-QMMMGPOBSA-N 0 0 194.238 0.177 10 0 ACAERN CO[C@@H]1CCCC[C@H]1n1ncc(N)n1 725249866 537909357 /nfs/dbraw/zinc/90/93/57/537909357.db2.gz OOFLZWKTTSRKNA-HTQZYQBOSA-N 0 0 196.254 0.990 10 0 ACAERN CNC(=O)[C@@H](C)n1ncc(N)c1C 725249420 537909406 /nfs/dbraw/zinc/90/94/06/537909406.db2.gz GELOECINXHTFHT-ZCFIWIBFSA-N 0 0 182.227 0.081 10 0 ACAERN CC[C@@H](C(N)=O)n1ncc(N)c1C 725249455 537909420 /nfs/dbraw/zinc/90/94/20/537909420.db2.gz VJCVSWHNYHCSAY-ZETCQYMHSA-N 0 0 182.227 0.210 10 0 ACAERN CO[C@@H](Cn1ncc(N)n1)C(C)C 725249786 537909429 /nfs/dbraw/zinc/90/94/29/537909429.db2.gz MMFZUPSYFPLABL-ZETCQYMHSA-N 0 0 184.243 0.531 10 0 ACAERN CO[C@H]1CCC[C@@H]1n1ncc(N)n1 725249663 537909438 /nfs/dbraw/zinc/90/94/38/537909438.db2.gz HRBKTVWMKTYVMC-BQBZGAKWSA-N 0 0 182.227 0.600 10 0 ACAERN Cc1nccn1CCn1ncc(N)n1 725249646 537909532 /nfs/dbraw/zinc/90/95/32/537909532.db2.gz GQEKNFQAAZRRIR-UHFFFAOYSA-N 0 0 192.226 0.065 10 0 ACAERN Nc1cnn(Cc2ccsc2)n1 725249859 537909393 /nfs/dbraw/zinc/90/93/93/537909393.db2.gz OHCIYIMTQMLWMJ-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN CC(C)(O)CCn1ncc(N)n1 725250161 537911018 /nfs/dbraw/zinc/91/10/18/537911018.db2.gz YKRNNTYFTCQQOH-UHFFFAOYSA-N 0 0 170.216 0.021 10 0 ACAERN Nc1cnn(CCCCCCO)n1 725249714 537909509 /nfs/dbraw/zinc/90/95/09/537909509.db2.gz JURHIJCPZOKETJ-UHFFFAOYSA-N 0 0 184.243 0.413 10 0 ACAERN Nc1cnn(CCC[C@H]2CCCO2)n1 725249763 537909545 /nfs/dbraw/zinc/90/95/45/537909545.db2.gz LYCPLZRBDRGBSL-QMMMGPOBSA-N 0 0 196.254 0.820 10 0 ACAERN COCCCCn1ncc(N)n1 725249597 537909562 /nfs/dbraw/zinc/90/95/62/537909562.db2.gz BXKVLHFZEXZMCN-UHFFFAOYSA-N 0 0 170.216 0.287 10 0 ACAERN CC[C@@H](C(=O)OC)n1nc(N)cc1C 725249565 537909632 /nfs/dbraw/zinc/90/96/32/537909632.db2.gz ZVRCGIKCEYBMAI-ZETCQYMHSA-N 0 0 197.238 0.898 10 0 ACAERN Nc1cnn(C2CCOCC2)n1 725249673 537909652 /nfs/dbraw/zinc/90/96/52/537909652.db2.gz HWLHWUWQJBPQRN-UHFFFAOYSA-N 0 0 168.200 0.212 10 0 ACAERN CC1(C)CO[C@@H](Cn2ncc(N)n2)C1 725250324 537911978 /nfs/dbraw/zinc/91/19/78/537911978.db2.gz GYOVAAJNJZBOQG-SSDOTTSWSA-N 0 0 196.254 0.675 10 0 ACAERN Cc1cnccc1Cn1ncc(N)n1 725250379 537913114 /nfs/dbraw/zinc/91/31/14/537913114.db2.gz HWVBXIYIOPCHQZ-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN Cc1cncc(Cn2ncc(N)n2)c1 725250077 537910334 /nfs/dbraw/zinc/91/03/34/537910334.db2.gz UIDICAUZUCEJMF-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN Nc1cnn(Cc2ccns2)n1 725250231 537910393 /nfs/dbraw/zinc/91/03/93/537910393.db2.gz CGSMCHOFSXNSKT-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN Nc1cnn(CC[C@H]2CC2(F)F)n1 725250255 537910411 /nfs/dbraw/zinc/91/04/11/537910411.db2.gz DHQSUFNTDHGICB-YFKPBYRVSA-N 0 0 188.181 0.906 10 0 ACAERN Cc1nnc(Cn2ncc(N)n2)s1 725250261 537910453 /nfs/dbraw/zinc/91/04/53/537910453.db2.gz DOMDFKMQRULNKW-UHFFFAOYSA-N 0 0 196.239 0.069 10 0 ACAERN Nc1cnn(CC[C@@H]2CC2(F)F)n1 725250254 537910477 /nfs/dbraw/zinc/91/04/77/537910477.db2.gz DHQSUFNTDHGICB-RXMQYKEDSA-N 0 0 188.181 0.906 10 0 ACAERN CCOC(=O)[C@H](CC)n1ncc(N)n1 725250169 537910498 /nfs/dbraw/zinc/91/04/98/537910498.db2.gz ZBVXFPMUWCGFKI-LURJTMIESA-N 0 0 198.226 0.375 10 0 ACAERN Nc1c[nH]nc1C1CCOCC1 84428616 537910515 /nfs/dbraw/zinc/91/05/15/537910515.db2.gz HBZLCZAEXZYZSA-UHFFFAOYSA-N 0 0 167.212 0.886 10 0 ACAERN C[C@H](Cn1cc(N)nn1)C1CC1 725250411 537910527 /nfs/dbraw/zinc/91/05/27/537910527.db2.gz IJHCOARAIPQSHY-ZCFIWIBFSA-N 0 0 166.228 0.906 10 0 ACAERN Nc1cnn(CC[C@H]2CCCCO2)n1 725250436 537910539 /nfs/dbraw/zinc/91/05/39/537910539.db2.gz IRSSIMHPUIKVNJ-MRVPVSSYSA-N 0 0 196.254 0.820 10 0 ACAERN Nc1cnn(Cc2cncs2)n1 725249890 537910549 /nfs/dbraw/zinc/91/05/49/537910549.db2.gz PONQAJZLMJSEDF-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN CC(C)(C)OCCn1ncc(N)n1 725249968 537910557 /nfs/dbraw/zinc/91/05/57/537910557.db2.gz SIADHJTUFTZPIP-UHFFFAOYSA-N 0 0 184.243 0.675 10 0 ACAERN COC(=O)CCCCn1cc(N)nn1 725250165 537910564 /nfs/dbraw/zinc/91/05/64/537910564.db2.gz YQAPFSDEEBRAQF-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN Nc1cnn(COC2CCCC2)n1 725249909 537910571 /nfs/dbraw/zinc/91/05/71/537910571.db2.gz QMWAHUXKXBSRGL-UHFFFAOYSA-N 0 0 182.227 0.777 10 0 ACAERN Nc1cnn(C[C@@H]2CCCC[C@@H]2O)n1 725249885 537910585 /nfs/dbraw/zinc/91/05/85/537910585.db2.gz PFHKRGJKMSEGAG-YUMQZZPRSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnn(CC2CCC(O)CC2)n1 725249953 537910606 /nfs/dbraw/zinc/91/06/06/537910606.db2.gz RBXYOUFKIBONPQ-UHFFFAOYSA-N 0 0 196.254 0.411 10 0 ACAERN CCn1cc(Cn2ccc(N)n2)nn1 725250128 537910670 /nfs/dbraw/zinc/91/06/70/537910670.db2.gz ZNKQNJVBAISESX-UHFFFAOYSA-N 0 0 192.226 0.125 10 0 ACAERN CO[C@H]1CCC[C@H](n2ncc(N)n2)C1 725249952 537910708 /nfs/dbraw/zinc/91/07/08/537910708.db2.gz QYWISTMJBBRRFP-YUMQZZPRSA-N 0 0 196.254 0.990 10 0 ACAERN Nc1cnn(Cc2cccc(O)c2)n1 725249997 537910741 /nfs/dbraw/zinc/91/07/41/537910741.db2.gz SXNOSYUXAAUNPH-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN CO[C@@H](Cn1ncc(N)n1)C1CC1 725250287 537910764 /nfs/dbraw/zinc/91/07/64/537910764.db2.gz FKFZEZIDSABKLR-ZETCQYMHSA-N 0 0 182.227 0.285 10 0 ACAERN CC(C)COCn1cc(N)nn1 725250107 537910814 /nfs/dbraw/zinc/91/08/14/537910814.db2.gz VOJGJZIVYGHKPK-UHFFFAOYSA-N 0 0 170.216 0.490 10 0 ACAERN CCOC(C)(C)Cn1ncc(N)n1 725250226 537910867 /nfs/dbraw/zinc/91/08/67/537910867.db2.gz BYBWUOAIQTXDHL-UHFFFAOYSA-N 0 0 184.243 0.675 10 0 ACAERN Nc1cnn(COCC2CC2)n1 725249936 537910897 /nfs/dbraw/zinc/91/08/97/537910897.db2.gz QSAQFXDDPFEISR-UHFFFAOYSA-N 0 0 168.200 0.244 10 0 ACAERN CN1CCC(=O)C12CCOCC2 84326977 537910911 /nfs/dbraw/zinc/91/09/11/537910911.db2.gz LMVRZTMKLZGVTL-UHFFFAOYSA-N 0 0 169.224 0.440 10 0 ACAERN Nc1cnn(C[C@@H]2CCCC[C@H]2O)n1 725249883 537910913 /nfs/dbraw/zinc/91/09/13/537910913.db2.gz PFHKRGJKMSEGAG-JGVFFNPUSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnn(CCOC(F)(F)F)n1 725250155 537910985 /nfs/dbraw/zinc/91/09/85/537910985.db2.gz XORFLZFOGJBSRJ-UHFFFAOYSA-N 0 0 196.132 0.397 10 0 ACAERN C[C@H](Cn1ncc(N)n1)C1CC1 725250218 537911026 /nfs/dbraw/zinc/91/10/26/537911026.db2.gz BQQIGRXYQGSAMZ-ZCFIWIBFSA-N 0 0 166.228 0.906 10 0 ACAERN CC[C@@H](C)OCn1ncc(N)n1 725249983 537911109 /nfs/dbraw/zinc/91/11/09/537911109.db2.gz SUMYFGPQUIRHRP-ZCFIWIBFSA-N 0 0 170.216 0.633 10 0 ACAERN Nc1cnn(Cc2ccc(O)cc2)n1 725250177 537911139 /nfs/dbraw/zinc/91/11/39/537911139.db2.gz ZVYONDHIKGIDDD-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN Nc1cnn(C[C@H]2CCCC[C@H]2O)n1 725249882 537911197 /nfs/dbraw/zinc/91/11/97/537911197.db2.gz PFHKRGJKMSEGAG-HTQZYQBOSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnn(Cc2ccccn2)n1 725250158 537911237 /nfs/dbraw/zinc/91/12/37/537911237.db2.gz YETYVECCZKEEQE-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN COC(C)(C)Cn1ncc(N)n1 725250359 537911277 /nfs/dbraw/zinc/91/12/77/537911277.db2.gz HJUPIRMDJZYXFZ-UHFFFAOYSA-N 0 0 170.216 0.285 10 0 ACAERN C[C@@H](Cn1ncc(N)n1)C1CC1 725250217 537911302 /nfs/dbraw/zinc/91/13/02/537911302.db2.gz BQQIGRXYQGSAMZ-LURJTMIESA-N 0 0 166.228 0.906 10 0 ACAERN Cc1nccnc1Cn1ncc(N)n1 725250246 537911328 /nfs/dbraw/zinc/91/13/28/537911328.db2.gz DDGXPZRBJJITOR-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN Nc1cnn(CCc2cccnc2)n1 725250173 537911366 /nfs/dbraw/zinc/91/13/66/537911366.db2.gz ZHZKMQDIURTPTF-UHFFFAOYSA-N 0 0 189.222 0.498 10 0 ACAERN Nc1cnn(CCc2ccccn2)n1 725250004 537911397 /nfs/dbraw/zinc/91/13/97/537911397.db2.gz SZGSDGQGUZVLNZ-UHFFFAOYSA-N 0 0 189.222 0.498 10 0 ACAERN Nc1cnn(CCOCC2CCC2)n1 725250432 537911430 /nfs/dbraw/zinc/91/14/30/537911430.db2.gz INMAEJFCTNWDPV-UHFFFAOYSA-N 0 0 196.254 0.677 10 0 ACAERN Nc1cnn(CC[C@@H]2CCCO2)n1 725249972 537911469 /nfs/dbraw/zinc/91/14/69/537911469.db2.gz SIHBDVOAIFTHLZ-ZETCQYMHSA-N 0 0 182.227 0.429 10 0 ACAERN Nc1cnn(Cc2cscn2)n1 725250262 537911487 /nfs/dbraw/zinc/91/14/87/537911487.db2.gz DPBGGGJBLBDYKT-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN CC1(C)C[C@@H]1Cn1ncc(N)n1 725250510 537911512 /nfs/dbraw/zinc/91/15/12/537911512.db2.gz KUUVBZHKOOWVLL-ZCFIWIBFSA-N 0 0 166.228 0.906 10 0 ACAERN CCOC(=O)CCCn1cc(N)nn1 725251087 537914962 /nfs/dbraw/zinc/91/49/62/537914962.db2.gz VLMGQKZNDVRHJC-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN CC[C@H](C)OCn1ncc(N)n1 725249981 537911609 /nfs/dbraw/zinc/91/16/09/537911609.db2.gz SUMYFGPQUIRHRP-LURJTMIESA-N 0 0 170.216 0.633 10 0 ACAERN CC1CC(Cn2cc(N)nn2)C1 725250195 537911632 /nfs/dbraw/zinc/91/16/32/537911632.db2.gz AUUHHTXHKANDTJ-UHFFFAOYSA-N 0 0 166.228 0.906 10 0 ACAERN Nc1cnn(CC[C@@H]2CCCCO2)n1 725250441 537911659 /nfs/dbraw/zinc/91/16/59/537911659.db2.gz IRSSIMHPUIKVNJ-QMMMGPOBSA-N 0 0 196.254 0.820 10 0 ACAERN CCCOCCn1ncc(N)n1 725250144 537911710 /nfs/dbraw/zinc/91/17/10/537911710.db2.gz WEFXWMOMLZVEEP-UHFFFAOYSA-N 0 0 170.216 0.287 10 0 ACAERN COC1(Cn2ncc(N)n2)CCCC1 725250250 537911814 /nfs/dbraw/zinc/91/18/14/537911814.db2.gz DFSCWZMQEDYOSE-UHFFFAOYSA-N 0 0 196.254 0.820 10 0 ACAERN CCCCOC(=O)Cn1ncc(N)n1 725249946 537911852 /nfs/dbraw/zinc/91/18/52/537911852.db2.gz QXNFQESEWDCNGF-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN CCCc1n[nH]cc1N 84425914 537911863 /nfs/dbraw/zinc/91/18/63/537911863.db2.gz DNWFIRHHZYICGY-UHFFFAOYSA-N 0 0 125.175 0.944 10 0 ACAERN COCC1(Cn2ncc(N)n2)CCC1 725250175 537911877 /nfs/dbraw/zinc/91/18/77/537911877.db2.gz ZNHYJNOIDMHTBC-UHFFFAOYSA-N 0 0 196.254 0.677 10 0 ACAERN Nc1cnn(CC(F)(F)C(F)F)n1 725250069 537911896 /nfs/dbraw/zinc/91/18/96/537911896.db2.gz TZJOOZGKTNCPDL-UHFFFAOYSA-N 0 0 198.123 0.761 10 0 ACAERN CO[C@H](Cn1ncc(N)n1)C1CC1 725250286 537911903 /nfs/dbraw/zinc/91/19/03/537911903.db2.gz FKFZEZIDSABKLR-SSDOTTSWSA-N 0 0 182.227 0.285 10 0 ACAERN Nc1cn(COCC(F)(F)F)nn1 725250347 537911972 /nfs/dbraw/zinc/91/19/72/537911972.db2.gz BKCCJMPZSLHILB-UHFFFAOYSA-N 0 0 196.132 0.397 10 0 ACAERN CCOC(=O)CCCn1cnc(N)n1 725250460 537911995 /nfs/dbraw/zinc/91/19/95/537911995.db2.gz GIAKJHGBDXQBAX-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN Nc1cnn(C[C@H]2CCCCO2)n1 725250162 537912042 /nfs/dbraw/zinc/91/20/42/537912042.db2.gz YLJOHXGTXOTFBW-SSDOTTSWSA-N 0 0 182.227 0.429 10 0 ACAERN Nc1cnn(CCCC(F)F)n1 725250187 537912057 /nfs/dbraw/zinc/91/20/57/537912057.db2.gz AKYSOBWRKFRARI-UHFFFAOYSA-N 0 0 176.170 0.906 10 0 ACAERN Nc1cn(CCCCCO)nn1 725250258 537912100 /nfs/dbraw/zinc/91/21/00/537912100.db2.gz DIHMMLXANIUISR-UHFFFAOYSA-N 0 0 170.216 0.023 10 0 ACAERN CO[C@H]1CCC[C@@H](n2ncc(N)n2)C1 725249951 537912139 /nfs/dbraw/zinc/91/21/39/537912139.db2.gz QYWISTMJBBRRFP-SFYZADRCSA-N 0 0 196.254 0.990 10 0 ACAERN C=C/C=C/CCn1ncc(N)n1 725250272 537912147 /nfs/dbraw/zinc/91/21/47/537912147.db2.gz DXAKNKNSOBMMFO-ONEGZZNKSA-N 0 0 164.212 0.993 10 0 ACAERN Nc1cnn(C[C@H]2C[C@@H]3C[C@@H]3C2)n1 725250348 537912158 /nfs/dbraw/zinc/91/21/58/537912158.db2.gz HHABCGBALFEFIL-RNLVFQAGSA-N 0 0 178.239 0.906 10 0 ACAERN Nc1cnn(C[C@@H]2CCCCO2)n1 725250163 537912174 /nfs/dbraw/zinc/91/21/74/537912174.db2.gz YLJOHXGTXOTFBW-ZETCQYMHSA-N 0 0 182.227 0.429 10 0 ACAERN Cc1ccnc(Cn2ncc(N)n2)n1 725250371 537912229 /nfs/dbraw/zinc/91/22/29/537912229.db2.gz HTDICIRRRKRFQL-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN CCOC(=O)[C@@H](CC)n1ncc(N)n1 725250170 537912249 /nfs/dbraw/zinc/91/22/49/537912249.db2.gz ZBVXFPMUWCGFKI-ZCFIWIBFSA-N 0 0 198.226 0.375 10 0 ACAERN CCOCCCn1ncc(N)n1 725250178 537912309 /nfs/dbraw/zinc/91/23/09/537912309.db2.gz ZYKRTAGQBDGCIP-UHFFFAOYSA-N 0 0 170.216 0.287 10 0 ACAERN Nc1cnn(Cc2cncc(F)c2)n1 725250150 537912390 /nfs/dbraw/zinc/91/23/90/537912390.db2.gz WLOSPXLSVARXAF-UHFFFAOYSA-N 0 0 193.185 0.443 10 0 ACAERN CO[C@@H]1CCC[C@H](n2ncc(N)n2)C1 725249949 537912403 /nfs/dbraw/zinc/91/24/03/537912403.db2.gz QYWISTMJBBRRFP-JGVFFNPUSA-N 0 0 196.254 0.990 10 0 ACAERN Nc1cnn(Cc2cccnc2)n1 725250148 537912460 /nfs/dbraw/zinc/91/24/60/537912460.db2.gz WJNHFLSAHJFKBI-UHFFFAOYSA-N 0 0 175.195 0.304 10 0 ACAERN CC1(C)CO[C@H](Cn2ncc(N)n2)C1 725250328 537912520 /nfs/dbraw/zinc/91/25/20/537912520.db2.gz GYOVAAJNJZBOQG-ZETCQYMHSA-N 0 0 196.254 0.675 10 0 ACAERN C[C@@H](Cn1cc(N)nn1)C1CC1 725250409 537912644 /nfs/dbraw/zinc/91/26/44/537912644.db2.gz IJHCOARAIPQSHY-LURJTMIESA-N 0 0 166.228 0.906 10 0 ACAERN Nc1cnn(CC[C@H]2CCCO2)n1 725249969 537912653 /nfs/dbraw/zinc/91/26/53/537912653.db2.gz SIHBDVOAIFTHLZ-SSDOTTSWSA-N 0 0 182.227 0.429 10 0 ACAERN COC(=O)CCCCn1ncc(N)n1 725250402 537912660 /nfs/dbraw/zinc/91/26/60/537912660.db2.gz IATCEYKTJAGLTC-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN CC(C)COCCn1ncc(N)n1 725250152 537912668 /nfs/dbraw/zinc/91/26/68/537912668.db2.gz XCMRCBVKQYYTGV-UHFFFAOYSA-N 0 0 184.243 0.533 10 0 ACAERN COCC(C)(C)Cn1ncc(N)n1 725250270 537912781 /nfs/dbraw/zinc/91/27/81/537912781.db2.gz DUJMBEXYBBDSQT-UHFFFAOYSA-N 0 0 184.243 0.533 10 0 ACAERN CCn1cc(Cn2cc(N)cn2)nn1 725250050 537912789 /nfs/dbraw/zinc/91/27/89/537912789.db2.gz VVMXSOQOTSSREF-UHFFFAOYSA-N 0 0 192.226 0.125 10 0 ACAERN CC(C)(C)OCn1ncc(N)n1 725249889 537912826 /nfs/dbraw/zinc/91/28/26/537912826.db2.gz PHTLKQWTXBXXPU-UHFFFAOYSA-N 0 0 170.216 0.633 10 0 ACAERN Nc1cnn(CCc2ccncc2)n1 725249914 537912856 /nfs/dbraw/zinc/91/28/56/537912856.db2.gz QOFJNAPKAGYWJZ-UHFFFAOYSA-N 0 0 189.222 0.498 10 0 ACAERN Cc1cnc(Cn2ncc(N)n2)nc1 725250241 537912889 /nfs/dbraw/zinc/91/28/89/537912889.db2.gz CPCKRQMXYYJQJL-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN CCOC(=O)C(C)(C)n1ncc(N)n1 725250139 537912910 /nfs/dbraw/zinc/91/29/10/537912910.db2.gz WBOPQPMYUQQGIG-UHFFFAOYSA-N 0 0 198.226 0.159 10 0 ACAERN Nc1cnn(C[C@H]2CCCC[C@@H]2O)n1 725249884 537912966 /nfs/dbraw/zinc/91/29/66/537912966.db2.gz PFHKRGJKMSEGAG-SFYZADRCSA-N 0 0 196.254 0.411 10 0 ACAERN CC(C)OCCCn1ncc(N)n1 725250295 537912978 /nfs/dbraw/zinc/91/29/78/537912978.db2.gz GBVSCPLWDDJFSU-UHFFFAOYSA-N 0 0 184.243 0.675 10 0 ACAERN Nc1cnn(C[C@H]2CCC[C@H](O)C2)n1 725249876 537912987 /nfs/dbraw/zinc/91/29/87/537912987.db2.gz OTMPRCWIIRTDFG-YUMQZZPRSA-N 0 0 196.254 0.411 10 0 ACAERN CC1(C)C[C@H]1Cn1ncc(N)n1 725250509 537913024 /nfs/dbraw/zinc/91/30/24/537913024.db2.gz KUUVBZHKOOWVLL-LURJTMIESA-N 0 0 166.228 0.906 10 0 ACAERN CO[C@@H]1CCC[C@@H](n2ncc(N)n2)C1 725249947 537913086 /nfs/dbraw/zinc/91/30/86/537913086.db2.gz QYWISTMJBBRRFP-HTQZYQBOSA-N 0 0 196.254 0.990 10 0 ACAERN CC(C)(C)[C@@H](O)Cn1cc(N)nn1 725250595 537913093 /nfs/dbraw/zinc/91/30/93/537913093.db2.gz JMYWKXDXFNKDPJ-LURJTMIESA-N 0 0 184.243 0.267 10 0 ACAERN Nc1cnn(COC2CCOCC2)n1 725250147 537913099 /nfs/dbraw/zinc/91/30/99/537913099.db2.gz WIYUQPOJDFUEHH-UHFFFAOYSA-N 0 0 198.226 0.013 10 0 ACAERN CO[C@H]1C[C@@H](Cn2ncc(N)n2)C1 725251352 537913676 /nfs/dbraw/zinc/91/36/76/537913676.db2.gz ZYPVLJWANCJXLW-KNVOCYPGSA-N 0 0 182.227 0.285 10 0 ACAERN CCOC(=O)[C@@H](CC)n1cc(N)nn1 725250778 537913684 /nfs/dbraw/zinc/91/36/84/537913684.db2.gz LVGZEVOLYZUYEM-ZCFIWIBFSA-N 0 0 198.226 0.375 10 0 ACAERN Nc1cnn(CCOC2CCC2)n1 725250833 537913780 /nfs/dbraw/zinc/91/37/80/537913780.db2.gz SXLNQZLFLJQZMS-UHFFFAOYSA-N 0 0 182.227 0.429 10 0 ACAERN Nc1cnn(C[C@H]2CCCS2)n1 725250610 537913794 /nfs/dbraw/zinc/91/37/94/537913794.db2.gz MSGXFWNYORCXLY-ZCFIWIBFSA-N 0 0 184.268 0.756 10 0 ACAERN COC1CC(Cn2ncc(N)n2)C1 725251354 537913940 /nfs/dbraw/zinc/91/39/40/537913940.db2.gz ZYPVLJWANCJXLW-UHFFFAOYSA-N 0 0 182.227 0.285 10 0 ACAERN Nc1cnn(CCOC2CCCC2)n1 725251043 537913959 /nfs/dbraw/zinc/91/39/59/537913959.db2.gz WCAMFLZOTFPWOF-UHFFFAOYSA-N 0 0 196.254 0.820 10 0 ACAERN CC[C@H]1C[C@H]1Cn1ncc(N)n1 725250798 537913969 /nfs/dbraw/zinc/91/39/69/537913969.db2.gz RWJXZIOFBQZONJ-BQBZGAKWSA-N 0 0 166.228 0.906 10 0 ACAERN Nc1cnn(C[C@H]2CC23CC3)n1 725251023 537913979 /nfs/dbraw/zinc/91/39/79/537913979.db2.gz VZHMCFNMOLQDOP-ZCFIWIBFSA-N 0 0 164.212 0.660 10 0 ACAERN Nc1cn(CC2CCC(O)CC2)nn1 725251226 537913992 /nfs/dbraw/zinc/91/39/92/537913992.db2.gz ZQVSXLFEVKPKRH-UHFFFAOYSA-N 0 0 196.254 0.411 10 0 ACAERN CCCc1n[nH]cc1CO 85655558 537914028 /nfs/dbraw/zinc/91/40/28/537914028.db2.gz IAUMRIWXQGQNLI-UHFFFAOYSA-N 0 0 140.186 0.855 10 0 ACAERN Nc1cnn(CC[C@@H]2CCOC2)n1 725250660 537914042 /nfs/dbraw/zinc/91/40/42/537914042.db2.gz NXEJYGLXRDKOIS-SSDOTTSWSA-N 0 0 182.227 0.287 10 0 ACAERN Nc1cnn(C[C@@H]2CCCS2)n1 725250609 537914151 /nfs/dbraw/zinc/91/41/51/537914151.db2.gz MSGXFWNYORCXLY-LURJTMIESA-N 0 0 184.268 0.756 10 0 ACAERN Nc1cnn(C[C@H]2CCCOC2)n1 725250734 537914185 /nfs/dbraw/zinc/91/41/85/537914185.db2.gz QAUKJOXNRWVMTL-SSDOTTSWSA-N 0 0 182.227 0.287 10 0 ACAERN Nc1cn(CO[C@H]2CCCOC2)nn1 725251192 537914218 /nfs/dbraw/zinc/91/42/18/537914218.db2.gz YFQAFLSWTXZTPK-ZETCQYMHSA-N 0 0 198.226 0.013 10 0 ACAERN Nc1cn(C[C@H]2CCC[C@H](O)C2)nn1 725251086 537914226 /nfs/dbraw/zinc/91/42/26/537914226.db2.gz VHGXXKYHBFPJPF-YUMQZZPRSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnn(CCC[C@H]2CCOC2)n1 725250659 537914250 /nfs/dbraw/zinc/91/42/50/537914250.db2.gz NWVIUZCFMAKQAP-QMMMGPOBSA-N 0 0 196.254 0.677 10 0 ACAERN CCOC(=O)C(C)(C)n1cc(N)nn1 725250936 537914259 /nfs/dbraw/zinc/91/42/59/537914259.db2.gz QJQZLGZVJAGZSI-UHFFFAOYSA-N 0 0 198.226 0.159 10 0 ACAERN CC[C@@H](Cn1ncc(N)n1)OC 725250699 537914282 /nfs/dbraw/zinc/91/42/82/537914282.db2.gz OXCLIDOVHPWEJS-LURJTMIESA-N 0 0 170.216 0.285 10 0 ACAERN CC[C@H](Cn1ncc(N)n1)OC 725250700 537914293 /nfs/dbraw/zinc/91/42/93/537914293.db2.gz OXCLIDOVHPWEJS-ZCFIWIBFSA-N 0 0 170.216 0.285 10 0 ACAERN Nc1cn(COC2CCOCC2)nn1 725250849 537914295 /nfs/dbraw/zinc/91/42/95/537914295.db2.gz OGCIFKDXBMWLFI-UHFFFAOYSA-N 0 0 198.226 0.013 10 0 ACAERN CC(C)(C)[C@H](O)Cn1cc(N)nn1 725250597 537914377 /nfs/dbraw/zinc/91/43/77/537914377.db2.gz JMYWKXDXFNKDPJ-ZCFIWIBFSA-N 0 0 184.243 0.267 10 0 ACAERN CCCCOC(=O)Cn1cc(N)nn1 725250650 537914398 /nfs/dbraw/zinc/91/43/98/537914398.db2.gz KRZTYGROZQJMNW-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN CC1(Cn2cc(N)nn2)CCOCC1 725250708 537914461 /nfs/dbraw/zinc/91/44/61/537914461.db2.gz PJNBIFDBESMUSP-UHFFFAOYSA-N 0 0 196.254 0.677 10 0 ACAERN CCOC(=O)CCCn1cc(N)cn1 725250931 537914452 /nfs/dbraw/zinc/91/44/52/537914452.db2.gz QCSQJRZISCZILI-UHFFFAOYSA-N 0 0 197.238 0.809 10 0 ACAERN C[C@@]1(Cn2ncc(N)n2)CC1(F)F 725250757 537914504 /nfs/dbraw/zinc/91/45/04/537914504.db2.gz QQTIRLBRFVXSTP-LURJTMIESA-N 0 0 188.181 0.906 10 0 ACAERN Nc1cn(C[C@H]2CCCC[C@@H]2O)nn1 725251217 537914577 /nfs/dbraw/zinc/91/45/77/537914577.db2.gz ZFLCJDYQMACROL-SFYZADRCSA-N 0 0 196.254 0.411 10 0 ACAERN COC1CCC(n2ncc(N)n2)CC1 725251166 537914732 /nfs/dbraw/zinc/91/47/32/537914732.db2.gz YGOPPAMGNMOLRX-UHFFFAOYSA-N 0 0 196.254 0.990 10 0 ACAERN COC(=O)C(C)(C)Cn1cc(N)nn1 725250946 537914791 /nfs/dbraw/zinc/91/47/91/537914791.db2.gz QYDWOQMIRHDBND-UHFFFAOYSA-N 0 0 198.226 0.060 10 0 ACAERN CC[C@H]1C[C@@H]1Cn1ncc(N)n1 725250799 537914803 /nfs/dbraw/zinc/91/48/03/537914803.db2.gz RWJXZIOFBQZONJ-NKWVEPMBSA-N 0 0 166.228 0.906 10 0 ACAERN CC1CC(Cn2ncc(N)n2)C1 725250962 537914819 /nfs/dbraw/zinc/91/48/19/537914819.db2.gz VFVTYIGBVOMHGZ-UHFFFAOYSA-N 0 0 166.228 0.906 10 0 ACAERN Nc1cnn(C[C@@H]2CC23CC3)n1 725251019 537914878 /nfs/dbraw/zinc/91/48/78/537914878.db2.gz VZHMCFNMOLQDOP-LURJTMIESA-N 0 0 164.212 0.660 10 0 ACAERN Nc1cnn(CCOCC2CC2)n1 725250953 537914886 /nfs/dbraw/zinc/91/48/86/537914886.db2.gz VBYQLTPKVJTYGB-UHFFFAOYSA-N 0 0 182.227 0.287 10 0 ACAERN C[C@@H](O)CCCn1cc(N)nn1 725250935 537914904 /nfs/dbraw/zinc/91/49/04/537914904.db2.gz UZGNHFRLXUSXCA-ZCFIWIBFSA-N 0 0 170.216 0.021 10 0 ACAERN CCOC(=O)[C@H](CC)n1cc(N)nn1 725250776 537914937 /nfs/dbraw/zinc/91/49/37/537914937.db2.gz LVGZEVOLYZUYEM-LURJTMIESA-N 0 0 198.226 0.375 10 0 ACAERN CC(C)(C)OCn1cc(N)nn1 725250928 537915003 /nfs/dbraw/zinc/91/50/03/537915003.db2.gz USFHBEGIGNKKSJ-UHFFFAOYSA-N 0 0 170.216 0.633 10 0 ACAERN Nc1cn(C[C@H]2CCCC[C@H]2O)nn1 725251214 537915030 /nfs/dbraw/zinc/91/50/30/537915030.db2.gz ZFLCJDYQMACROL-HTQZYQBOSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cn(C[C@H]2CCC[C@@H](O)C2)nn1 725251083 537915092 /nfs/dbraw/zinc/91/50/92/537915092.db2.gz VHGXXKYHBFPJPF-JGVFFNPUSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnn(CCc2ccns2)n1 725250964 537915106 /nfs/dbraw/zinc/91/51/06/537915106.db2.gz VHTDZPSMSRHHBB-UHFFFAOYSA-N 0 0 195.251 0.560 10 0 ACAERN CC(C)COCn1ncc(N)n1 725250653 537915141 /nfs/dbraw/zinc/91/51/41/537915141.db2.gz NNZXRNIZIFSEIU-UHFFFAOYSA-N 0 0 170.216 0.490 10 0 ACAERN Cc1cnc(Cn2ncc(N)n2)s1 725250696 537915169 /nfs/dbraw/zinc/91/51/69/537915169.db2.gz OROFUSOJIIHSJW-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Nc1cn(C[C@@H]2CCCC[C@@H]2O)nn1 725251218 537915266 /nfs/dbraw/zinc/91/52/66/537915266.db2.gz ZFLCJDYQMACROL-YUMQZZPRSA-N 0 0 196.254 0.411 10 0 ACAERN CC1(Cn2ncc(N)n2)CCOCC1 725250917 537915275 /nfs/dbraw/zinc/91/52/75/537915275.db2.gz UEEWNEPOPKTVFD-UHFFFAOYSA-N 0 0 196.254 0.677 10 0 ACAERN Nc1cn(C[C@@H]2CCCC[C@H]2O)nn1 725251216 537915340 /nfs/dbraw/zinc/91/53/40/537915340.db2.gz ZFLCJDYQMACROL-JGVFFNPUSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnn(CC[C@H]2CCOC2)n1 725250661 537915315 /nfs/dbraw/zinc/91/53/15/537915315.db2.gz NXEJYGLXRDKOIS-ZETCQYMHSA-N 0 0 182.227 0.287 10 0 ACAERN C[C@H](O)CCCn1cc(N)nn1 725250933 537915386 /nfs/dbraw/zinc/91/53/86/537915386.db2.gz UZGNHFRLXUSXCA-LURJTMIESA-N 0 0 170.216 0.021 10 0 ACAERN Nc1cnn(CCC[C@@H]2CCOC2)n1 725250658 537915412 /nfs/dbraw/zinc/91/54/12/537915412.db2.gz NWVIUZCFMAKQAP-MRVPVSSYSA-N 0 0 196.254 0.677 10 0 ACAERN Nc1cn(COCC2CC2)nn1 725251055 537915420 /nfs/dbraw/zinc/91/54/20/537915420.db2.gz WECUKTMJLOWMDE-UHFFFAOYSA-N 0 0 168.200 0.244 10 0 ACAERN CC[C@@H](C)OCn1cc(N)nn1 725250919 537915466 /nfs/dbraw/zinc/91/54/66/537915466.db2.gz UITWUBVDTQHKAW-ZCFIWIBFSA-N 0 0 170.216 0.633 10 0 ACAERN Nc1cnn(C[C@@H]2CC2(F)F)n1 725251090 537915504 /nfs/dbraw/zinc/91/55/04/537915504.db2.gz WZFGWQSEYHSGCT-BYPYZUCNSA-N 0 0 174.154 0.516 10 0 ACAERN Cc1cnc(Cn2ncc(N)n2)cn1 725251040 537915550 /nfs/dbraw/zinc/91/55/50/537915550.db2.gz WCAKTUVBXDFJRJ-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN Cc1cnc(Cn2cc(N)nn2)s1 725250831 537915559 /nfs/dbraw/zinc/91/55/59/537915559.db2.gz SSSKJUYVJKZIES-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Nc1cn(C[C@@H]2CCC[C@@H](O)C2)nn1 725251082 537915570 /nfs/dbraw/zinc/91/55/70/537915570.db2.gz VHGXXKYHBFPJPF-HTQZYQBOSA-N 0 0 196.254 0.411 10 0 ACAERN Nc1cnn(CC2CC(F)(F)C2)n1 725251249 537915622 /nfs/dbraw/zinc/91/56/22/537915622.db2.gz YNZVVIORCULKDW-UHFFFAOYSA-N 0 0 188.181 0.906 10 0 ACAERN Nc1cn(CO[C@@H]2CCCOC2)nn1 725251191 537915641 /nfs/dbraw/zinc/91/56/41/537915641.db2.gz YFQAFLSWTXZTPK-SSDOTTSWSA-N 0 0 198.226 0.013 10 0 ACAERN Nc1cnn(C[C@H]2CC2(F)F)n1 725251104 537915739 /nfs/dbraw/zinc/91/57/39/537915739.db2.gz WZFGWQSEYHSGCT-SCSAIBSYSA-N 0 0 174.154 0.516 10 0 ACAERN Nc1cnn(C[C@@H]2CCCOC2)n1 725250736 537915745 /nfs/dbraw/zinc/91/57/45/537915745.db2.gz QAUKJOXNRWVMTL-ZETCQYMHSA-N 0 0 182.227 0.287 10 0 ACAERN Cc1ccc(Cn2ncc(N)n2)cn1 725250749 537915772 /nfs/dbraw/zinc/91/57/72/537915772.db2.gz QLWNNSXLKLQEBW-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN Cc1ncc(Cn2ncc(N)n2)s1 725251037 537915803 /nfs/dbraw/zinc/91/58/03/537915803.db2.gz WBZBRHIWPPAMCE-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CCC(F)(F)Cn1ncc(N)n1 725250691 537915820 /nfs/dbraw/zinc/91/58/20/537915820.db2.gz OPXQLZTUAKBBKO-UHFFFAOYSA-N 0 0 176.170 0.906 10 0 ACAERN Nc1cn(COC2CCCC2)nn1 725250877 537915826 /nfs/dbraw/zinc/91/58/26/537915826.db2.gz PQFPLUDVXYKLQT-UHFFFAOYSA-N 0 0 182.227 0.777 10 0 ACAERN Cc1cc(Cn2ncc(N)n2)ccn1 725251063 537915870 /nfs/dbraw/zinc/91/58/70/537915870.db2.gz WGQZTLKDUGUMSB-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN Nc1cn(C[C@@H]2CCC[C@H](O)C2)nn1 725251084 537915941 /nfs/dbraw/zinc/91/59/41/537915941.db2.gz VHGXXKYHBFPJPF-SFYZADRCSA-N 0 0 196.254 0.411 10 0 ACAERN CCOC(=O)CCCn1ccc(N)n1 725251181 537916126 /nfs/dbraw/zinc/91/61/26/537916126.db2.gz XXNIMUWIXUDCMB-UHFFFAOYSA-N 0 0 197.238 0.809 10 0 ACAERN C[C@]1(Cn2ncc(N)n2)CC1(F)F 725250759 537916142 /nfs/dbraw/zinc/91/61/42/537916142.db2.gz QQTIRLBRFVXSTP-ZCFIWIBFSA-N 0 0 188.181 0.906 10 0 ACAERN CC[C@H](C)OCn1cc(N)nn1 725250918 537916198 /nfs/dbraw/zinc/91/61/98/537916198.db2.gz UITWUBVDTQHKAW-LURJTMIESA-N 0 0 170.216 0.633 10 0 ACAERN CC[C@@H]1C[C@H]1Cn1ncc(N)n1 725250803 537916268 /nfs/dbraw/zinc/91/62/68/537916268.db2.gz RWJXZIOFBQZONJ-RQJHMYQMSA-N 0 0 166.228 0.906 10 0 ACAERN CC[C@@H]1C[C@@H]1Cn1ncc(N)n1 725250800 537916223 /nfs/dbraw/zinc/91/62/23/537916223.db2.gz RWJXZIOFBQZONJ-RNFRBKRXSA-N 0 0 166.228 0.906 10 0 ACAERN Nc1cnn(CC23CC(CO2)C3)n1 725251080 537916231 /nfs/dbraw/zinc/91/62/31/537916231.db2.gz WXFGFNVVOAVXKB-UHFFFAOYSA-N 0 0 180.211 0.039 10 0 ACAERN Nc1cnn(CCOC2CC2)n1 725250678 537916279 /nfs/dbraw/zinc/91/62/79/537916279.db2.gz OHEBGBLOOFVABP-UHFFFAOYSA-N 0 0 168.200 0.039 10 0 ACAERN Nc1cnn(CCC2(O)CCC2)n1 725250719 537916297 /nfs/dbraw/zinc/91/62/97/537916297.db2.gz PPEZKEKAVMTHNO-UHFFFAOYSA-N 0 0 182.227 0.165 10 0 ACAERN CCn1ccnc1Cn1ncc(N)n1 725250638 537916344 /nfs/dbraw/zinc/91/63/44/537916344.db2.gz NFVCQUBEYBVNAP-UHFFFAOYSA-N 0 0 192.226 0.125 10 0 ACAERN CC(=O)c1cnn(-c2cn(C)cn2)c1 725253355 537916993 /nfs/dbraw/zinc/91/69/93/537916993.db2.gz JFSINCWZHAWZRU-UHFFFAOYSA-N 0 0 190.206 0.808 10 0 ACAERN COC(=O)c1cnn(-c2cocn2)c1 725253359 537917025 /nfs/dbraw/zinc/91/70/25/537917025.db2.gz JQUSOZXLNNYZNR-UHFFFAOYSA-N 0 0 193.162 0.647 10 0 ACAERN c1cnc([C@H]2CSCN2)nc1 725255011 537917095 /nfs/dbraw/zinc/91/70/95/537917095.db2.gz NUDKRKUQSWCMNQ-ZCFIWIBFSA-N 0 0 167.237 0.812 10 0 ACAERN N[C@@H](c1ncccn1)[C@H]1CCCO1 725255103 537917130 /nfs/dbraw/zinc/91/71/30/537917130.db2.gz SCAOUCRBKCIULZ-HTQZYQBOSA-N 0 0 179.223 0.655 10 0 ACAERN N[C@@H](Cn1cccn1)c1ncccn1 725255285 537917263 /nfs/dbraw/zinc/91/72/63/537917263.db2.gz YMVCNXFZISSPNC-QMMMGPOBSA-N 0 0 189.222 0.373 10 0 ACAERN c1cnc([C@@H]2CSCN2)nc1 725255010 537917295 /nfs/dbraw/zinc/91/72/95/537917295.db2.gz NUDKRKUQSWCMNQ-LURJTMIESA-N 0 0 167.237 0.812 10 0 ACAERN COCCOCC1(O)CCC1 725255181 537917445 /nfs/dbraw/zinc/91/74/45/537917445.db2.gz DFGQGABEVCZRBH-UHFFFAOYSA-N 0 0 160.213 0.564 10 0 ACAERN CC(=O)C[C@H](N)c1ncccn1 725255188 537917546 /nfs/dbraw/zinc/91/75/46/537917546.db2.gz VNXAJFPQUQOLAS-ZETCQYMHSA-N 0 0 165.196 0.456 10 0 ACAERN CC[C@](C)(O)COCCOC 725255144 537917722 /nfs/dbraw/zinc/91/77/22/537917722.db2.gz ACKVXRZXUPMORQ-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN N[C@@H](c1ncccn1)[C@@H]1CCCO1 725255104 537917749 /nfs/dbraw/zinc/91/77/49/537917749.db2.gz SCAOUCRBKCIULZ-JGVFFNPUSA-N 0 0 179.223 0.655 10 0 ACAERN O=C([O-])[C@@]1(Cl)C[NH+]2CCC1CC2 725255422 537917859 /nfs/dbraw/zinc/91/78/59/537917859.db2.gz QZQZZNDRHFJDLS-MRVPVSSYSA-N 0 0 189.642 0.774 10 0 ACAERN N[C@H](c1ncccn1)[C@H]1CCCO1 725255105 537917960 /nfs/dbraw/zinc/91/79/60/537917960.db2.gz SCAOUCRBKCIULZ-SFYZADRCSA-N 0 0 179.223 0.655 10 0 ACAERN COC(=O)C[C@H](N)c1ncccn1 725255137 537918139 /nfs/dbraw/zinc/91/81/39/537918139.db2.gz UFPMCWNJMOHUEO-LURJTMIESA-N 0 0 181.195 0.040 10 0 ACAERN COCCOC[C@@](C)(O)C(F)F 725255221 537918171 /nfs/dbraw/zinc/91/81/71/537918171.db2.gz GEWWDTMGOBNVKL-SSDOTTSWSA-N 0 0 184.182 0.666 10 0 ACAERN N[C@H](c1ncccn1)[C@@H]1CCCO1 725255106 537918182 /nfs/dbraw/zinc/91/81/82/537918182.db2.gz SCAOUCRBKCIULZ-YUMQZZPRSA-N 0 0 179.223 0.655 10 0 ACAERN O[C@H](c1cn[nH]c1)c1nccs1 725253988 537918244 /nfs/dbraw/zinc/91/82/44/537918244.db2.gz XQBCUKIUEFPKNK-ZCFIWIBFSA-N 0 0 181.220 0.948 10 0 ACAERN CO[C@@H](C)C(=O)C1=C(O)CCC1 725257277 537922228 /nfs/dbraw/zinc/92/22/28/537922228.db2.gz NEHHFBMDQNAZIE-NKWVEPMBSA-N 0 0 170.208 0.960 10 0 ACAERN O[C@@H](c1cn[nH]c1)c1nccs1 725253987 537918340 /nfs/dbraw/zinc/91/83/40/537918340.db2.gz XQBCUKIUEFPKNK-LURJTMIESA-N 0 0 181.220 0.948 10 0 ACAERN O=Cc1cnn(-c2cocn2)c1 725253584 537918437 /nfs/dbraw/zinc/91/84/37/537918437.db2.gz SNAJUJQHCHLFLO-UHFFFAOYSA-N 0 0 163.136 0.673 10 0 ACAERN CCCc1c(C(=O)OC)nn(C)c1N 725254662 537918686 /nfs/dbraw/zinc/91/86/86/537918686.db2.gz NNAGFYLTGTXXAU-UHFFFAOYSA-N 0 0 197.238 0.741 10 0 ACAERN COCCOc1cnc(N)nc1C 725255183 537919039 /nfs/dbraw/zinc/91/90/39/537919039.db2.gz DFOWMBXEAKAFRI-UHFFFAOYSA-N 0 0 183.211 0.392 10 0 ACAERN CO[C@H](C)[C@H](N)c1ncccn1 725255051 537919136 /nfs/dbraw/zinc/91/91/36/537919136.db2.gz PNFDGXMOTZITKU-RQJHMYQMSA-N 0 0 167.212 0.511 10 0 ACAERN CC[C@@](C)(O)COCCOC 725255143 537919219 /nfs/dbraw/zinc/91/92/19/537919219.db2.gz ACKVXRZXUPMORQ-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN CC(=O)[C@@H](O)c1cn[nH]c1 725253969 537919322 /nfs/dbraw/zinc/91/93/22/537919322.db2.gz VVXQHJLIIABEEO-ZCFIWIBFSA-N 0 0 140.142 0.032 10 0 ACAERN CC(=O)[C@H](O)c1cn[nH]c1 725253968 537919416 /nfs/dbraw/zinc/91/94/16/537919416.db2.gz VVXQHJLIIABEEO-LURJTMIESA-N 0 0 140.142 0.032 10 0 ACAERN COCCOC[C@](C)(O)C(F)F 725255225 537919582 /nfs/dbraw/zinc/91/95/82/537919582.db2.gz GEWWDTMGOBNVKL-ZETCQYMHSA-N 0 0 184.182 0.666 10 0 ACAERN COC(=O)C[C@@H](N)c1ncccn1 725255138 537919838 /nfs/dbraw/zinc/91/98/38/537919838.db2.gz UFPMCWNJMOHUEO-ZCFIWIBFSA-N 0 0 181.195 0.040 10 0 ACAERN CC1(CCCS(N)(=O)=O)CC1 725254588 537919901 /nfs/dbraw/zinc/91/99/01/537919901.db2.gz AQAFCXNJQFYBMM-UHFFFAOYSA-N 0 0 177.269 0.855 10 0 ACAERN CC(=O)C[C@@H](N)c1ncccn1 725255187 537919989 /nfs/dbraw/zinc/91/99/89/537919989.db2.gz VNXAJFPQUQOLAS-SSDOTTSWSA-N 0 0 165.196 0.456 10 0 ACAERN CC1(CS(N)(=O)=O)CCOCC1 725254617 537919998 /nfs/dbraw/zinc/91/99/98/537919998.db2.gz GOATXFYYWANBBT-UHFFFAOYSA-N 0 0 193.268 0.092 10 0 ACAERN N[C@H](Cn1cccn1)c1ncccn1 725255282 537920002 /nfs/dbraw/zinc/92/00/02/537920002.db2.gz YMVCNXFZISSPNC-MRVPVSSYSA-N 0 0 189.222 0.373 10 0 ACAERN COc1cnc(N)nc1C1CC1 725255211 537920289 /nfs/dbraw/zinc/92/02/89/537920289.db2.gz FBTLEFAGZMUTNZ-UHFFFAOYSA-N 0 0 165.196 0.945 10 0 ACAERN CO[C@@H](C)C(=O)C1=C(O)CCOC1 725257869 537920830 /nfs/dbraw/zinc/92/08/30/537920830.db2.gz ZHWQXXNGGXUDPM-BQBZGAKWSA-N 0 0 186.207 0.196 10 0 ACAERN Cn1nccc1C(=O)Cc1ncno1 725256997 537920882 /nfs/dbraw/zinc/92/08/82/537920882.db2.gz FHHKVWHZBNZBCY-UHFFFAOYSA-N 0 0 192.178 0.229 10 0 ACAERN Cn1nccc1[C@@H](O)Cc1ncno1 725257071 537920902 /nfs/dbraw/zinc/92/09/02/537920902.db2.gz HJTWANFCEZGERY-ZETCQYMHSA-N 0 0 194.194 0.079 10 0 ACAERN COCOc1ccc(N)cn1 725256277 537920922 /nfs/dbraw/zinc/92/09/22/537920922.db2.gz AEDTYYLWSDOPHG-UHFFFAOYSA-N 0 0 154.169 0.647 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H](C)n1nccc1C 725256058 537921090 /nfs/dbraw/zinc/92/10/90/537921090.db2.gz QWKQNPXBFWJQRC-SFYZADRCSA-N 0 0 197.238 0.425 10 0 ACAERN O=C([O-])[C@]1(Cl)C[NH+]2CCC1CC2 725255423 537921113 /nfs/dbraw/zinc/92/11/13/537921113.db2.gz QZQZZNDRHFJDLS-QMMMGPOBSA-N 0 0 189.642 0.774 10 0 ACAERN CO[C@H](C)C(=O)C1=C(O)CCC1 725257278 537921234 /nfs/dbraw/zinc/92/12/34/537921234.db2.gz NEHHFBMDQNAZIE-RNFRBKRXSA-N 0 0 170.208 0.960 10 0 ACAERN O=C1CCOCC[C@@H](C(F)(F)F)N1 725255854 537921263 /nfs/dbraw/zinc/92/12/63/537921263.db2.gz FANNIQCDIIYKQW-YFKPBYRVSA-N 0 0 197.156 0.844 10 0 ACAERN Cn1nccc1-c1cc(=O)[nH]c(N)n1 725257633 537921580 /nfs/dbraw/zinc/92/15/80/537921580.db2.gz UEABDGMNFZMOSN-UHFFFAOYSA-N 0 0 191.194 0.165 10 0 ACAERN CCc1nc(N)ncc1OC 725255515 537921661 /nfs/dbraw/zinc/92/16/61/537921661.db2.gz XFHOBCCTWZLYSL-UHFFFAOYSA-N 0 0 153.185 0.630 10 0 ACAERN CO[C@H](C)C(=O)C1=C(O)CCC1 725257279 537921689 /nfs/dbraw/zinc/92/16/89/537921689.db2.gz NEHHFBMDQNAZIE-RQJHMYQMSA-N 0 0 170.208 0.960 10 0 ACAERN COC(=O)CC(=O)[C@H](C)OC 725257259 537921726 /nfs/dbraw/zinc/92/17/26/537921726.db2.gz MOOREODCFYJLNW-YFKPBYRVSA-N 0 0 160.169 0.154 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H](C)n1nccc1C 725256056 537921819 /nfs/dbraw/zinc/92/18/19/537921819.db2.gz QWKQNPXBFWJQRC-JGVFFNPUSA-N 0 0 197.238 0.425 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@@H](C)n1nccc1C 725256054 537921825 /nfs/dbraw/zinc/92/18/25/537921825.db2.gz QWKQNPXBFWJQRC-HTQZYQBOSA-N 0 0 197.238 0.425 10 0 ACAERN CO[C@H](C)C(=O)C1=C(O)CCOC1 725257876 537921874 /nfs/dbraw/zinc/92/18/74/537921874.db2.gz ZHWQXXNGGXUDPM-RQJHMYQMSA-N 0 0 186.207 0.196 10 0 ACAERN CO[C@H](C)C(=O)C1=C(O)CCOC1 725257874 537922007 /nfs/dbraw/zinc/92/20/07/537922007.db2.gz ZHWQXXNGGXUDPM-RNFRBKRXSA-N 0 0 186.207 0.196 10 0 ACAERN CO[C@@H](C)C(=O)C=C(O)C1CC1 725257135 537922362 /nfs/dbraw/zinc/92/23/62/537922362.db2.gz IZXZATXYUDGBBZ-LURJTMIESA-N 0 0 170.208 0.960 10 0 ACAERN CCn1nnc(N)c1-c1ccnn1C 725257081 537922435 /nfs/dbraw/zinc/92/24/35/537922435.db2.gz GLRPTGILVJBNLE-UHFFFAOYSA-N 0 0 192.226 0.281 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H](C)n1nccc1C 725256060 537922504 /nfs/dbraw/zinc/92/25/04/537922504.db2.gz QWKQNPXBFWJQRC-YUMQZZPRSA-N 0 0 197.238 0.425 10 0 ACAERN CC(=O)c1nnn(C)c1C(F)F 725257099 537922546 /nfs/dbraw/zinc/92/25/46/537922546.db2.gz ICNJFWAVQAQOBR-UHFFFAOYSA-N 0 0 175.138 0.955 10 0 ACAERN c1cc(CNCc2ccno2)on1 725256698 537922559 /nfs/dbraw/zinc/92/25/59/537922559.db2.gz GKRCRBJSTCOKSD-UHFFFAOYSA-N 0 0 179.179 0.952 10 0 ACAERN COC(=O)CC(=O)[C@@H](C)OC 725257258 537922649 /nfs/dbraw/zinc/92/26/49/537922649.db2.gz MOOREODCFYJLNW-RXMQYKEDSA-N 0 0 160.169 0.154 10 0 ACAERN Cn1nccc1[C@H](O)Cc1ncno1 725257070 537922742 /nfs/dbraw/zinc/92/27/42/537922742.db2.gz HJTWANFCEZGERY-SSDOTTSWSA-N 0 0 194.194 0.079 10 0 ACAERN CO[C@@H](C)C(=O)C1=C(O)CCC1 725257274 537923015 /nfs/dbraw/zinc/92/30/15/537923015.db2.gz NEHHFBMDQNAZIE-BQBZGAKWSA-N 0 0 170.208 0.960 10 0 ACAERN Nc1cc2c(nn1)SCC(=O)N2 725256788 537923299 /nfs/dbraw/zinc/92/32/99/537923299.db2.gz UQECNTCPPMUAKS-UHFFFAOYSA-N 0 0 182.208 0.103 10 0 ACAERN Cc1ccnc2c(NN)ccnc12 725255856 537923388 /nfs/dbraw/zinc/92/33/88/537923388.db2.gz FGGIFMQGPRWAPE-UHFFFAOYSA-N 0 0 174.207 0.646 10 0 ACAERN CO[C@@H](C)C(=O)C1=C(O)CCOC1 725257873 537923408 /nfs/dbraw/zinc/92/34/08/537923408.db2.gz ZHWQXXNGGXUDPM-NKWVEPMBSA-N 0 0 186.207 0.196 10 0 ACAERN O=C1CCOCC[C@H](C(F)(F)F)N1 725255853 537923518 /nfs/dbraw/zinc/92/35/18/537923518.db2.gz FANNIQCDIIYKQW-RXMQYKEDSA-N 0 0 197.156 0.844 10 0 ACAERN CO[C@H](C)C(=O)C=C(O)C1CC1 725257136 537923548 /nfs/dbraw/zinc/92/35/48/537923548.db2.gz IZXZATXYUDGBBZ-ZCFIWIBFSA-N 0 0 170.208 0.960 10 0 ACAERN CC(C)(C)C[C@](O)(C[NH3+])CC(=O)[O-] 725260047 537924356 /nfs/dbraw/zinc/92/43/56/537924356.db2.gz MSZRBRHDYZMTEH-VIFPVBQESA-N 0 0 189.255 0.587 10 0 ACAERN CC(C)CC[C@](O)(C[NH3+])CC(=O)[O-] 725260751 537924379 /nfs/dbraw/zinc/92/43/79/537924379.db2.gz ZCGVGHUGUSHUST-SECBINFHSA-N 0 0 189.255 0.587 10 0 ACAERN [NH3+]C[C@](O)(CC(=O)[O-])C1CCCC1 725259542 537924416 /nfs/dbraw/zinc/92/44/16/537924416.db2.gz DLRPVLBSRFIBMG-SECBINFHSA-N 0 0 187.239 0.341 10 0 ACAERN CCC[C@H](C)[C@@](O)(C[NH3+])CC(=O)[O-] 725260520 537924422 /nfs/dbraw/zinc/92/44/22/537924422.db2.gz VTXAIQSUEUFYAK-CBAPKCEASA-N 0 0 189.255 0.587 10 0 ACAERN C=CC(=O)N=S1(=O)CCOCC1 725261004 537924482 /nfs/dbraw/zinc/92/44/82/537924482.db2.gz DZNCDBKSUBNZDW-UHFFFAOYSA-N 0 0 189.236 0.197 10 0 ACAERN CC[C@H](C)C[C@@](O)(C[NH3+])CC(=O)[O-] 725259482 537924492 /nfs/dbraw/zinc/92/44/92/537924492.db2.gz CBWIIWIGRJXEFR-CBAPKCEASA-N 0 0 189.255 0.587 10 0 ACAERN CCCCC[C@](O)(C[NH3+])CC(=O)[O-] 725260468 537924509 /nfs/dbraw/zinc/92/45/09/537924509.db2.gz SXLSOOPMWDJHKW-SECBINFHSA-N 0 0 189.255 0.731 10 0 ACAERN NOCc1cn(C2CCOCC2)nn1 725259471 537924537 /nfs/dbraw/zinc/92/45/37/537924537.db2.gz BWFYQIBNRVIQHY-UHFFFAOYSA-N 0 0 198.226 0.020 10 0 ACAERN CCC(C)(C)[C@](O)(C[NH3+])CC(=O)[O-] 725260104 537924639 /nfs/dbraw/zinc/92/46/39/537924639.db2.gz NWHDONFWEWOFFH-SECBINFHSA-N 0 0 189.255 0.587 10 0 ACAERN O=C1CCOCC1=C(O)C1CCC1 725258388 537924670 /nfs/dbraw/zinc/92/46/70/537924670.db2.gz LZTKOGUGZHHHHC-MRVPVSSYSA-N 0 0 182.219 0.961 10 0 ACAERN CCC[C@@H](C)[C@@](O)(C[NH3+])CC(=O)[O-] 725260519 537924754 /nfs/dbraw/zinc/92/47/54/537924754.db2.gz VTXAIQSUEUFYAK-APPZFPTMSA-N 0 0 189.255 0.587 10 0 ACAERN O=C1CCOCC1=C(O)C1CCC1 725258389 537925008 /nfs/dbraw/zinc/92/50/08/537925008.db2.gz LZTKOGUGZHHHHC-QMMMGPOBSA-N 0 0 182.219 0.961 10 0 ACAERN CC[C@@H](C)C[C@](O)(C[NH3+])CC(=O)[O-] 725259484 537925163 /nfs/dbraw/zinc/92/51/63/537925163.db2.gz CBWIIWIGRJXEFR-VXNVDRBHSA-N 0 0 189.255 0.587 10 0 ACAERN CC12CC(CO)(CO1)C2 725261638 537925518 /nfs/dbraw/zinc/92/55/18/537925518.db2.gz AXBPIDGDOIYMBX-UHFFFAOYSA-N 0 0 128.171 0.548 10 0 ACAERN CCC(CC)[C@@](O)(C[NH3+])CC(=O)[O-] 725260482 537925564 /nfs/dbraw/zinc/92/55/64/537925564.db2.gz UINOBQOHOLPLGI-VIFPVBQESA-N 0 0 189.255 0.587 10 0 ACAERN CCC(CC)[C@](O)(C[NH3+])CC(=O)[O-] 725260481 537925627 /nfs/dbraw/zinc/92/56/27/537925627.db2.gz UINOBQOHOLPLGI-SECBINFHSA-N 0 0 189.255 0.587 10 0 ACAERN CC(C)n1cc(CON)nn1 725259673 537925724 /nfs/dbraw/zinc/92/57/24/537925724.db2.gz GNPYWKSKFGNGQH-UHFFFAOYSA-N 0 0 156.189 0.249 10 0 ACAERN CCCCC[C@@](O)(C[NH3+])CC(=O)[O-] 725260469 537925879 /nfs/dbraw/zinc/92/58/79/537925879.db2.gz SXLSOOPMWDJHKW-VIFPVBQESA-N 0 0 189.255 0.731 10 0 ACAERN CC[NH2+][C@H](CC1CC1)C(=O)[O-] 725261068 537925923 /nfs/dbraw/zinc/92/59/23/537925923.db2.gz JOOBPANZHAHBFQ-SSDOTTSWSA-N 0 0 157.213 0.849 10 0 ACAERN CCC[C@@H](C)[C@](O)(C[NH3+])CC(=O)[O-] 725260609 537925969 /nfs/dbraw/zinc/92/59/69/537925969.db2.gz VTXAIQSUEUFYAK-VXNVDRBHSA-N 0 0 189.255 0.587 10 0 ACAERN CCC[C@H](C)[C@](O)(C[NH3+])CC(=O)[O-] 725260608 537925985 /nfs/dbraw/zinc/92/59/85/537925985.db2.gz VTXAIQSUEUFYAK-IONNQARKSA-N 0 0 189.255 0.587 10 0 ACAERN CC(C)(C)C[C@@](O)(C[NH3+])CC(=O)[O-] 725260046 537926040 /nfs/dbraw/zinc/92/60/40/537926040.db2.gz MSZRBRHDYZMTEH-SECBINFHSA-N 0 0 189.255 0.587 10 0 ACAERN CC[C@H](C)C[C@](O)(C[NH3+])CC(=O)[O-] 725259483 537926155 /nfs/dbraw/zinc/92/61/55/537926155.db2.gz CBWIIWIGRJXEFR-IONNQARKSA-N 0 0 189.255 0.587 10 0 ACAERN CC[C@@H](C)[C@@](O)(C[NH3+])CC(=O)[O-] 725259796 537926188 /nfs/dbraw/zinc/92/61/88/537926188.db2.gz IWNCXNKCXLQYOJ-SVRRBLITSA-N 0 0 175.228 0.197 10 0 ACAERN OCc1c[nH]nc1CC1CC1 725261092 537926193 /nfs/dbraw/zinc/92/61/93/537926193.db2.gz MMDPZLXCLQJREU-UHFFFAOYSA-N 0 0 152.197 0.855 10 0 ACAERN CC[C@H](C)[C@@](O)(C[NH3+])CC(=O)[O-] 725259798 537926274 /nfs/dbraw/zinc/92/62/74/537926274.db2.gz IWNCXNKCXLQYOJ-XPUUQOCRSA-N 0 0 175.228 0.197 10 0 ACAERN CCC(C)(C)[C@@](O)(C[NH3+])CC(=O)[O-] 725260106 537926432 /nfs/dbraw/zinc/92/64/32/537926432.db2.gz NWHDONFWEWOFFH-VIFPVBQESA-N 0 0 189.255 0.587 10 0 ACAERN CC(C)C[C@](O)(C[NH3+])CC(=O)[O-] 725260440 537926477 /nfs/dbraw/zinc/92/64/77/537926477.db2.gz RVRSUDTZCUNZES-MRVPVSSYSA-N 0 0 175.228 0.197 10 0 ACAERN NOCc1cn(CC2CCCC2)nn1 725259716 537926483 /nfs/dbraw/zinc/92/64/83/537926483.db2.gz HLEMTUYRVDZLTH-UHFFFAOYSA-N 0 0 196.254 0.859 10 0 ACAERN CC[C@H](C)[C@](O)(C[NH3+])CC(=O)[O-] 725259795 537926671 /nfs/dbraw/zinc/92/66/71/537926671.db2.gz IWNCXNKCXLQYOJ-POYBYMJQSA-N 0 0 175.228 0.197 10 0 ACAERN Cc1ncc(-c2ncc[nH]2)c(N)n1 725261100 537926728 /nfs/dbraw/zinc/92/67/28/537926728.db2.gz MZTLJEBYZWBHQV-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CC(C)C[C@@](O)(C[NH3+])CC(=O)[O-] 725260441 537926830 /nfs/dbraw/zinc/92/68/30/537926830.db2.gz RVRSUDTZCUNZES-QMMMGPOBSA-N 0 0 175.228 0.197 10 0 ACAERN CC[C@@H](C)[C@](O)(C[NH3+])CC(=O)[O-] 725259794 537926970 /nfs/dbraw/zinc/92/69/70/537926970.db2.gz IWNCXNKCXLQYOJ-HTRCEHHLSA-N 0 0 175.228 0.197 10 0 ACAERN CC[NH2+]CC(F)(F)CC(=O)[O-] 725260472 537926991 /nfs/dbraw/zinc/92/69/91/537926991.db2.gz TXMKDECVCIDZLI-UHFFFAOYSA-N 0 0 167.155 0.706 10 0 ACAERN CC(C)CC[C@@](O)(C[NH3+])CC(=O)[O-] 725260752 537927058 /nfs/dbraw/zinc/92/70/58/537927058.db2.gz ZCGVGHUGUSHUST-VIFPVBQESA-N 0 0 189.255 0.587 10 0 ACAERN [NH3+]C[C@@](O)(CC(=O)[O-])C1CCCC1 725259545 537927079 /nfs/dbraw/zinc/92/70/79/537927079.db2.gz DLRPVLBSRFIBMG-VIFPVBQESA-N 0 0 187.239 0.341 10 0 ACAERN C[NH2+][C@H](CC1CC1)C(=O)[O-] 725261131 537927129 /nfs/dbraw/zinc/92/71/29/537927129.db2.gz OPVQHJQIRGWRGV-ZCFIWIBFSA-N 0 0 143.186 0.459 10 0 ACAERN CC[C@@H](C)C[C@@](O)(C[NH3+])CC(=O)[O-] 725259481 537927364 /nfs/dbraw/zinc/92/73/64/537927364.db2.gz CBWIIWIGRJXEFR-APPZFPTMSA-N 0 0 189.255 0.587 10 0 ACAERN NC(=S)c1cccc2ccnn12 725262095 537928083 /nfs/dbraw/zinc/92/80/83/537928083.db2.gz VPLRKLMAKDJWMX-UHFFFAOYSA-N 0 0 177.232 0.969 10 0 ACAERN [NH3+]CC1CC(CC(=O)[O-])C1 725262493 537928092 /nfs/dbraw/zinc/92/80/92/537928092.db2.gz LRMZYYUDODASPH-UHFFFAOYSA-N 0 0 143.186 0.446 10 0 ACAERN NC(=O)c1cc(N)cc2c1OCO2 725269357 537928102 /nfs/dbraw/zinc/92/81/02/537928102.db2.gz SIHWOZXDNSFKHH-UHFFFAOYSA-N 0 0 180.163 0.096 10 0 ACAERN CNS(=O)(=O)C1(CCOC)CC1 725269344 537928142 /nfs/dbraw/zinc/92/81/42/537928142.db2.gz RZWDDRMSQBQIOI-UHFFFAOYSA-N 0 0 193.268 0.105 10 0 ACAERN COCCCn1cc(N)c(C)cc1=O 86237622 537928367 /nfs/dbraw/zinc/92/83/67/537928367.db2.gz FKVLTPOSYFXQGW-UHFFFAOYSA-N 0 0 196.250 0.775 10 0 ACAERN CO[C@@H](C(N)=S)c1ccnn1C 725261784 537928493 /nfs/dbraw/zinc/92/84/93/537928493.db2.gz HTXQEGREAWYVNQ-ZCFIWIBFSA-N 0 0 185.252 0.394 10 0 ACAERN Cc1cc(=O)n(CCCCO)cc1N 86237671 537928540 /nfs/dbraw/zinc/92/85/40/537928540.db2.gz OARPZJPQPNPQJE-UHFFFAOYSA-N 0 0 196.250 0.511 10 0 ACAERN CCOC(=O)CC(=O)C(C)(C)OC 86074916 537928659 /nfs/dbraw/zinc/92/86/59/537928659.db2.gz RWSBGTCSZBMEMW-UHFFFAOYSA-N 0 0 188.223 0.934 10 0 ACAERN CNC(=O)c1cc(N)cc2c1OCO2 725269486 537928830 /nfs/dbraw/zinc/92/88/30/537928830.db2.gz UQDWCYCNFQABPF-UHFFFAOYSA-N 0 0 194.190 0.357 10 0 ACAERN CO[C@H](C(N)=S)c1ccnn1C 725261783 537929123 /nfs/dbraw/zinc/92/91/23/537929123.db2.gz HTXQEGREAWYVNQ-LURJTMIESA-N 0 0 185.252 0.394 10 0 ACAERN CCC[C@H]1CC(=O)CC(=O)N1 725263205 537929898 /nfs/dbraw/zinc/92/98/98/537929898.db2.gz WOIZMDSYOWFLMA-LURJTMIESA-N 0 0 155.197 0.634 10 0 ACAERN CCC[C@@H]1CC(=O)CC(=O)N1 725263206 537930222 /nfs/dbraw/zinc/93/02/22/537930222.db2.gz WOIZMDSYOWFLMA-ZCFIWIBFSA-N 0 0 155.197 0.634 10 0 ACAERN CCc1nnc2ccncc2n1 725269782 537930320 /nfs/dbraw/zinc/93/03/20/537930320.db2.gz DFYFCRYIZBDBNQ-UHFFFAOYSA-N 0 0 160.180 0.982 10 0 ACAERN Nc1cn(CCC[C@H]2CCCO2)nn1 86491278 537930590 /nfs/dbraw/zinc/93/05/90/537930590.db2.gz MDYYFHILNMZMPZ-QMMMGPOBSA-N 0 0 196.254 0.820 10 0 ACAERN COC1(OC)COc2ccnn2C1 725262390 537930602 /nfs/dbraw/zinc/93/06/02/537930602.db2.gz PGAIZATWCIJVBH-UHFFFAOYSA-N 0 0 184.195 0.265 10 0 ACAERN Nc1cn(CCOC(F)(F)F)nn1 86491308 537930644 /nfs/dbraw/zinc/93/06/44/537930644.db2.gz UXLAHZZURYFHQM-UHFFFAOYSA-N 0 0 196.132 0.397 10 0 ACAERN CCC(=O)NCc1cccc(N)n1 725270026 537931359 /nfs/dbraw/zinc/93/13/59/537931359.db2.gz CSWLRPXQUOCDSU-UHFFFAOYSA-N 0 0 179.223 0.690 10 0 ACAERN Nc1cccc(CNC(=O)C2CC2)n1 725270345 537931723 /nfs/dbraw/zinc/93/17/23/537931723.db2.gz HNXNISXMYGVWSR-UHFFFAOYSA-N 0 0 191.234 0.690 10 0 ACAERN Nc1cn(CCC[C@@H]2CCCO2)nn1 86491277 537931821 /nfs/dbraw/zinc/93/18/21/537931821.db2.gz MDYYFHILNMZMPZ-MRVPVSSYSA-N 0 0 196.254 0.820 10 0 ACAERN COCC(=O)N[C@H]1COC[C@@H]1C1CC1 725270185 537931832 /nfs/dbraw/zinc/93/18/32/537931832.db2.gz YGYUIILBCUNMFU-BDAKNGLRSA-N 0 0 199.250 0.174 10 0 ACAERN CCOCCCn1cc(N)nn1 86491340 537931841 /nfs/dbraw/zinc/93/18/41/537931841.db2.gz ADTNUQYPKPZHNO-UHFFFAOYSA-N 0 0 170.216 0.287 10 0 ACAERN CCOCCn1cc(N)c(C)cc1=O 86237674 537932244 /nfs/dbraw/zinc/93/22/44/537932244.db2.gz RGPWDQPZHOXBPT-UHFFFAOYSA-N 0 0 196.250 0.775 10 0 ACAERN COCC(=O)N[C@@H]1COC[C@@H]1C1CC1 725270189 537932257 /nfs/dbraw/zinc/93/22/57/537932257.db2.gz YGYUIILBCUNMFU-RKDXNWHRSA-N 0 0 199.250 0.174 10 0 ACAERN NNC1CCC2(CC1)COC2 725270526 537932340 /nfs/dbraw/zinc/93/23/40/537932340.db2.gz ASCHXGDMMHZZPK-UHFFFAOYSA-N 0 0 156.229 0.409 10 0 ACAERN Nc1cn(CCCn2ccnc2)nn1 86491265 537932420 /nfs/dbraw/zinc/93/24/20/537932420.db2.gz MNPUPWSMUYKCBQ-UHFFFAOYSA-N 0 0 192.226 0.147 10 0 ACAERN COCC(=O)N[C@H]1COC[C@H]1C1CC1 725270188 537932851 /nfs/dbraw/zinc/93/28/51/537932851.db2.gz YGYUIILBCUNMFU-IUCAKERBSA-N 0 0 199.250 0.174 10 0 ACAERN CCNC(=O)NCc1cccc(N)n1 725270624 537933134 /nfs/dbraw/zinc/93/31/34/537933134.db2.gz OJXWWNLUFASDKI-UHFFFAOYSA-N 0 0 194.238 0.483 10 0 ACAERN Cn1nnc(N)c1C1CC1 86493018 537933114 /nfs/dbraw/zinc/93/31/14/537933114.db2.gz DMSNCRGCPSDDCP-UHFFFAOYSA-N 0 0 138.174 0.275 10 0 ACAERN CC(C)C(=O)NCc1cccc(N)n1 725270696 537933484 /nfs/dbraw/zinc/93/34/84/537933484.db2.gz QDLQWPYLCPMKFR-UHFFFAOYSA-N 0 0 193.250 0.936 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CC[C@H](n2ccnc2)C1 86626537 537933718 /nfs/dbraw/zinc/93/37/18/537933718.db2.gz UANKFRHMHQXIQR-CBAPKCEASA-N 0 0 195.222 0.390 10 0 ACAERN CC(C)NC(=O)NCC1(F)CNC1 725272458 537933960 /nfs/dbraw/zinc/93/39/60/537933960.db2.gz GDSJPYBEDLTJRE-UHFFFAOYSA-N 0 0 189.234 0.006 10 0 ACAERN COCC(=O)N[C@@H]1COC[C@H]1C1CC1 725270186 537934021 /nfs/dbraw/zinc/93/40/21/537934021.db2.gz YGYUIILBCUNMFU-DTWKUNHWSA-N 0 0 199.250 0.174 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CC[C@H](n2ccnc2)C1 86626531 537934066 /nfs/dbraw/zinc/93/40/66/537934066.db2.gz UANKFRHMHQXIQR-IONNQARKSA-N 0 0 195.222 0.390 10 0 ACAERN Cn1cnc2cc(F)nnc21 725272143 537934471 /nfs/dbraw/zinc/93/44/71/537934471.db2.gz HUKAYMKPGHKVJT-UHFFFAOYSA-N 0 0 152.132 0.502 10 0 ACAERN CCOC[C@@H](N)c1ncccn1 86524199 537934538 /nfs/dbraw/zinc/93/45/38/537934538.db2.gz WWOJGWAKWWWNDP-SSDOTTSWSA-N 0 0 167.212 0.513 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CC[C@@H](n2ccnc2)C1 86626529 537934579 /nfs/dbraw/zinc/93/45/79/537934579.db2.gz UANKFRHMHQXIQR-VXNVDRBHSA-N 0 0 195.222 0.390 10 0 ACAERN COC(=O)C(C)(C)Cn1cnc(N)n1 86594578 537934710 /nfs/dbraw/zinc/93/47/10/537934710.db2.gz HASMQRSEOZIKFP-UHFFFAOYSA-N 0 0 198.226 0.060 10 0 ACAERN CCCCOCCn1cc(N)nn1 86491392 537934746 /nfs/dbraw/zinc/93/47/46/537934746.db2.gz HTXARWYYTAXGJI-UHFFFAOYSA-N 0 0 184.243 0.677 10 0 ACAERN COC(=O)C(C)(C)Cn1cc(N)cn1 86594572 537934761 /nfs/dbraw/zinc/93/47/61/537934761.db2.gz CFQCUFBONADWHW-UHFFFAOYSA-N 0 0 197.238 0.665 10 0 ACAERN COC(=O)C(C)(C)Cn1ccc(N)n1 86594576 537934873 /nfs/dbraw/zinc/93/48/73/537934873.db2.gz LAKVGNUJWNYEGT-UHFFFAOYSA-N 0 0 197.238 0.665 10 0 ACAERN CC(C)CCOCCn1cc(N)nn1 86491364 537934882 /nfs/dbraw/zinc/93/48/82/537934882.db2.gz DCRRKXQLSRJWBG-UHFFFAOYSA-N 0 0 198.270 0.923 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CC[C@@H](n2ccnc2)C1 86626534 537934946 /nfs/dbraw/zinc/93/49/46/537934946.db2.gz UANKFRHMHQXIQR-APPZFPTMSA-N 0 0 195.222 0.390 10 0 ACAERN CC1(C(=O)NCC2(F)CNC2)CC1 725273262 537935329 /nfs/dbraw/zinc/93/53/29/537935329.db2.gz RGHDNPMAZAFSCG-UHFFFAOYSA-N 0 0 186.230 0.214 10 0 ACAERN CC(C)OC[C@H](N)c1ncccn1 86524196 537935246 /nfs/dbraw/zinc/93/52/46/537935246.db2.gz AFGXWXFPMYEQHF-QMMMGPOBSA-N 0 0 181.239 0.901 10 0 ACAERN CCOC[C@H](N)c1ncccn1 86524198 537935436 /nfs/dbraw/zinc/93/54/36/537935436.db2.gz WWOJGWAKWWWNDP-ZETCQYMHSA-N 0 0 167.212 0.513 10 0 ACAERN O=C1NCCC[C@H]2OCC[C@@H]12 725273280 537935792 /nfs/dbraw/zinc/93/57/92/537935792.db2.gz SCNOAQHFAPSMDW-RNFRBKRXSA-N 0 0 155.197 0.302 10 0 ACAERN CC(C)OCCn1cc(N)nn1 86491393 537935834 /nfs/dbraw/zinc/93/58/34/537935834.db2.gz CTDAKRNQOHWVIW-UHFFFAOYSA-N 0 0 170.216 0.285 10 0 ACAERN CC(C)CC(=O)NCC1(F)CNC1 725273418 537935897 /nfs/dbraw/zinc/93/58/97/537935897.db2.gz ZXJIDAOSYDGEJJ-UHFFFAOYSA-N 0 0 188.246 0.460 10 0 ACAERN CNS(=O)(=O)C[C@@H]1C[C@H]1C(F)F 725273437 537936020 /nfs/dbraw/zinc/93/60/20/537936020.db2.gz CEVAKDHDBIAZBR-CRCLSJGQSA-N 0 0 199.222 0.437 10 0 ACAERN O=C(CC1CC1)NCC1(F)CNC1 725272677 537936058 /nfs/dbraw/zinc/93/60/58/537936058.db2.gz JSJKFVXAQLEGBN-UHFFFAOYSA-N 0 0 186.230 0.214 10 0 ACAERN O=C1NCCC[C@H]2OCC[C@H]12 725273279 537936136 /nfs/dbraw/zinc/93/61/36/537936136.db2.gz SCNOAQHFAPSMDW-NKWVEPMBSA-N 0 0 155.197 0.302 10 0 ACAERN CCOC(C)(C)CS(=O)(=O)NC 725273464 537936441 /nfs/dbraw/zinc/93/64/41/537936441.db2.gz FEYJSEIBZDQCOJ-UHFFFAOYSA-N 0 0 195.284 0.351 10 0 ACAERN O=C(NCC1(F)CNC1)C1CCC1 725272887 537936503 /nfs/dbraw/zinc/93/65/03/537936503.db2.gz OLRBPFQSCIHCMD-UHFFFAOYSA-N 0 0 186.230 0.214 10 0 ACAERN CCCNC(=O)NCC1(F)CNC1 725273415 537936553 /nfs/dbraw/zinc/93/65/53/537936553.db2.gz ZIWRLUNASWITND-UHFFFAOYSA-N 0 0 189.234 0.007 10 0 ACAERN Nc1ncn(Cc2cccc(O)c2)n1 87178015 537936693 /nfs/dbraw/zinc/93/66/93/537936693.db2.gz KCYQTQBCGOLSFS-UHFFFAOYSA-N 0 0 190.206 0.614 10 0 ACAERN O=C1NCCC[C@@H]2OCC[C@@H]12 725273281 537936696 /nfs/dbraw/zinc/93/66/96/537936696.db2.gz SCNOAQHFAPSMDW-RQJHMYQMSA-N 0 0 155.197 0.302 10 0 ACAERN CCCOC(C)(C)CS(N)(=O)=O 725273637 537936735 /nfs/dbraw/zinc/93/67/35/537936735.db2.gz RHAZJWDRFPYTBB-UHFFFAOYSA-N 0 0 195.284 0.480 10 0 ACAERN CCn1cnc2cc(F)nnc21 725273235 537936841 /nfs/dbraw/zinc/93/68/41/537936841.db2.gz YAVUERIZVHEUPN-UHFFFAOYSA-N 0 0 166.159 0.985 10 0 ACAERN O=C1NCCC[C@@H]2OCC[C@H]12 725273278 537937050 /nfs/dbraw/zinc/93/70/50/537937050.db2.gz SCNOAQHFAPSMDW-BQBZGAKWSA-N 0 0 155.197 0.302 10 0 ACAERN CCCC(=O)NCC1(F)CNC1 725273283 537937094 /nfs/dbraw/zinc/93/70/94/537937094.db2.gz SJEWMIDRDWRNRG-UHFFFAOYSA-N 0 0 174.219 0.214 10 0 ACAERN NS(=O)(=O)C[C@@H]1C[C@H]1C(F)F 725273436 537937167 /nfs/dbraw/zinc/93/71/67/537937167.db2.gz CBVBPCYOSQMPOW-IUYQGCFVSA-N 0 0 185.195 0.176 10 0 ACAERN CC(C)(C)C(=O)NCC1(F)CNC1 725272855 537937515 /nfs/dbraw/zinc/93/75/15/537937515.db2.gz NLAXGJIVYOMGAA-UHFFFAOYSA-N 0 0 188.246 0.460 10 0 ACAERN CC(C)C(=O)NCC1(F)CNC1 725273301 537937653 /nfs/dbraw/zinc/93/76/53/537937653.db2.gz TWHIXNTWUYLZBQ-UHFFFAOYSA-N 0 0 174.219 0.070 10 0 ACAERN CC1(C)CCC[C@@H]1S(N)(=O)=O 86868357 537937712 /nfs/dbraw/zinc/93/77/12/537937712.db2.gz OFMDZZUZURIVCD-LURJTMIESA-N 0 0 177.269 0.854 10 0 ACAERN CCOC(=O)c1noc(OC)n1 87117562 537938562 /nfs/dbraw/zinc/93/85/62/537938562.db2.gz JGHCEEOIZNYRIN-UHFFFAOYSA-N 0 0 172.140 0.255 10 0 ACAERN CC1(C)CCC[C@H]1S(N)(=O)=O 86868358 537938704 /nfs/dbraw/zinc/93/87/04/537938704.db2.gz OFMDZZUZURIVCD-ZCFIWIBFSA-N 0 0 177.269 0.854 10 0 ACAERN CCOC(=O)c1noc(OCC)n1 87117560 537938747 /nfs/dbraw/zinc/93/87/47/537938747.db2.gz DIKMZGYWQHHMCW-UHFFFAOYSA-N 0 0 186.167 0.645 10 0 ACAERN Nc1ncn(CCCF)n1 88025218 537941274 /nfs/dbraw/zinc/94/12/74/537941274.db2.gz CACAVWGQYDHALU-UHFFFAOYSA-N 0 0 144.153 0.220 10 0 ACAERN Nc1ccc(=O)n(CCCF)c1 88025204 537941557 /nfs/dbraw/zinc/94/15/57/537941557.db2.gz BRLXBHGEXQQIIL-UHFFFAOYSA-N 0 0 170.187 0.790 10 0 ACAERN CCOC(=O)C(C)(C)n1cnc(N)n1 88116079 537942473 /nfs/dbraw/zinc/94/24/73/537942473.db2.gz CSURIWSUAWNNEQ-UHFFFAOYSA-N 0 0 198.226 0.159 10 0 ACAERN CCOC(=O)C(C)(C)n1ccc(N)n1 88116076 537943759 /nfs/dbraw/zinc/94/37/59/537943759.db2.gz SVFYQAJYEXOVAT-UHFFFAOYSA-N 0 0 197.238 0.764 10 0 ACAERN Nc1cccn(CCCF)c1=O 88025223 537943983 /nfs/dbraw/zinc/94/39/83/537943983.db2.gz DCOPUKZRUSNZJW-UHFFFAOYSA-N 0 0 170.187 0.790 10 0 ACAERN Cc1ncoc1C(=O)NCC[C@@H](C)O 93295256 537944246 /nfs/dbraw/zinc/94/42/46/537944246.db2.gz JNWLTEYGOMSBAM-ZCFIWIBFSA-N 0 0 198.222 0.484 10 0 ACAERN Clc1nnc2n1CCC2 98108471 537944759 /nfs/dbraw/zinc/94/47/59/537944759.db2.gz HRQFKLSCFDBQJK-UHFFFAOYSA-N 0 0 143.577 0.878 10 0 ACAERN CC(=O)NCCOC(C)C 96696309 537945239 /nfs/dbraw/zinc/94/52/39/537945239.db2.gz DHNQJNGAHBOBPH-UHFFFAOYSA-N 0 0 145.202 0.548 10 0 ACAERN NC(=O)N[C@@H]1[C@H]2CCC[C@H]21 104640752 537954087 /nfs/dbraw/zinc/95/40/87/537954087.db2.gz PAPVNYOCUOPTKY-FMCRUOTFSA-N 0 0 140.186 0.453 10 0 ACAERN C[C@@H]1COCC[C@H]1C(N)=O 104636371 537954494 /nfs/dbraw/zinc/95/44/94/537954494.db2.gz SIPGKNYZNUKQDB-PHDIDXHHSA-N 0 0 143.186 0.144 10 0 ACAERN NC(=O)N[C@H]1[C@H]2CCC[C@H]21 104640754 537954644 /nfs/dbraw/zinc/95/46/44/537954644.db2.gz PAPVNYOCUOPTKY-FPFOFBBKSA-N 0 0 140.186 0.453 10 0 ACAERN Cc1cnn2c1NCC2 104701283 537955473 /nfs/dbraw/zinc/95/54/73/537955473.db2.gz PAFNLJSBZLAFCY-UHFFFAOYSA-N 0 0 123.159 0.617 10 0 ACAERN C[NH+](C)CCc1nccc(C(=O)[O-])n1 107138381 537958922 /nfs/dbraw/zinc/95/89/22/537958922.db2.gz UKVQZIVLVRVXRS-UHFFFAOYSA-N 0 0 195.222 0.279 10 0 ACAERN O=C([O-])CC1(O)CC[NH+](C2CC2)CC1 107239308 537958954 /nfs/dbraw/zinc/95/89/54/537958954.db2.gz QNOVYSFTDKMMGW-UHFFFAOYSA-N 0 0 199.250 0.450 10 0 ACAERN COC(OC)C(=O)C1=C(O)CCC1 107944220 537962018 /nfs/dbraw/zinc/96/20/18/537962018.db2.gz WQTXNEYYKZGRJG-ZCFIWIBFSA-N 0 0 186.207 0.544 10 0 ACAERN COC(OC)C(=O)C1=C(O)CCC1 107944223 537962188 /nfs/dbraw/zinc/96/21/88/537962188.db2.gz WQTXNEYYKZGRJG-LURJTMIESA-N 0 0 186.207 0.544 10 0 ACAERN CC(C)c1cnn(C[C@H]([NH3+])C(=O)[O-])c1 108307896 537963491 /nfs/dbraw/zinc/96/34/91/537963491.db2.gz OERSIJUOTWPMQF-QMMMGPOBSA-N 0 0 197.238 0.418 10 0 ACAERN CC(C)c1cnn(C[C@@H]([NH3+])C(=O)[O-])c1 108307897 537964051 /nfs/dbraw/zinc/96/40/51/537964051.db2.gz OERSIJUOTWPMQF-MRVPVSSYSA-N 0 0 197.238 0.418 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)N[C@@H](C)CO 114614736 537967585 /nfs/dbraw/zinc/96/75/85/537967585.db2.gz GSZYYJVJNMJQJA-DJLDLDEBSA-N 0 0 185.267 0.776 10 0 ACAERN CCCC[S@@](N)=O 113159917 537965221 /nfs/dbraw/zinc/96/52/21/537965221.db2.gz PKSBCKIJVULJIF-SSDOTTSWSA-N 0 0 121.205 0.409 10 0 ACAERN CCCC[S@](N)=O 113159919 537965255 /nfs/dbraw/zinc/96/52/55/537965255.db2.gz PKSBCKIJVULJIF-ZETCQYMHSA-N 0 0 121.205 0.409 10 0 ACAERN COC(OC)C(=O)C=C(O)C1CC1 112048685 537965398 /nfs/dbraw/zinc/96/53/98/537965398.db2.gz ATIXBMOZXBHNKX-UHFFFAOYSA-N 0 0 186.207 0.544 10 0 ACAERN Ic1cn[nH]n1 112969106 537965862 /nfs/dbraw/zinc/96/58/62/537965862.db2.gz RWPISZUNOCYFHY-UHFFFAOYSA-N 0 0 194.963 0.409 10 0 ACAERN N[C@H]1C(=O)Nc2cc(O)ccc21 109287210 537965940 /nfs/dbraw/zinc/96/59/40/537965940.db2.gz AVXOKYSOVJCHJS-SSDOTTSWSA-N 0 0 164.164 0.344 10 0 ACAERN CO[C@H](C)[C@H](N)C(=O)OC(C)(C)C 113560488 537966550 /nfs/dbraw/zinc/96/65/50/537966550.db2.gz QYNBQSPSAXYWJD-RQJHMYQMSA-N 0 0 189.255 0.690 10 0 ACAERN CCC(O)=CC(=O)C(OC)OC 113817092 537967049 /nfs/dbraw/zinc/96/70/49/537967049.db2.gz KKSTWXACAUYYNH-UHFFFAOYSA-N 0 0 174.196 0.544 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)N[C@@H](C)CO 114614732 537967554 /nfs/dbraw/zinc/96/75/54/537967554.db2.gz GSZYYJVJNMJQJA-YIZRAAEISA-N 0 0 185.267 0.776 10 0 ACAERN COC(=O)[C@H](C)n1cccc(N)c1=O 114908036 537967589 /nfs/dbraw/zinc/96/75/89/537967589.db2.gz NHJUZEUOEADFTC-LURJTMIESA-N 0 0 196.206 0.165 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)N[C@@H](C)CO 114614731 537967643 /nfs/dbraw/zinc/96/76/43/537967643.db2.gz GSZYYJVJNMJQJA-CIUDSAMLSA-N 0 0 185.267 0.776 10 0 ACAERN NC(=O)c1cnc2cnccc2c1 114456194 537967695 /nfs/dbraw/zinc/96/76/95/537967695.db2.gz CRJFHPMVYAQODP-UHFFFAOYSA-N 0 0 173.175 0.729 10 0 ACAERN Cc1nc(-c2ccn(C)n2)no1 114456717 537967779 /nfs/dbraw/zinc/96/77/79/537967779.db2.gz FNNOOLDAGPRKSL-UHFFFAOYSA-N 0 0 164.168 0.779 10 0 ACAERN COC(=O)[C@@H](C)n1cccc(N)c1=O 114908034 537967792 /nfs/dbraw/zinc/96/77/92/537967792.db2.gz NHJUZEUOEADFTC-ZCFIWIBFSA-N 0 0 196.206 0.165 10 0 ACAERN CCCC(O)=CC(=O)C(OC)OC 114298368 537968156 /nfs/dbraw/zinc/96/81/56/537968156.db2.gz OWGYEEFHIAWUAM-UHFFFAOYSA-N 0 0 188.223 0.934 10 0 ACAERN COC(=O)C(O)=CC(=O)C(F)(F)F 113675997 537968284 /nfs/dbraw/zinc/96/82/84/537968284.db2.gz VNLOVAOJIJZFLD-UHFFFAOYSA-N 0 0 198.096 0.250 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)N[C@@H](C)CO 114614734 537969018 /nfs/dbraw/zinc/96/90/18/537969018.db2.gz GSZYYJVJNMJQJA-XHNCKOQMSA-N 0 0 185.267 0.776 10 0 ACAERN CCCCC[S@@](N)=O 117531424 537969698 /nfs/dbraw/zinc/96/96/98/537969698.db2.gz MMGUPDVKGCAZED-MRVPVSSYSA-N 0 0 135.232 0.799 10 0 ACAERN NC(=O)c1cc2c[nH]nc2s1 117789917 537970190 /nfs/dbraw/zinc/97/01/90/537970190.db2.gz LPELVBYZCNBCLW-UHFFFAOYSA-N 0 0 167.193 0.723 10 0 ACAERN CCCCC[S@](N)=O 117531427 537971502 /nfs/dbraw/zinc/97/15/02/537971502.db2.gz MMGUPDVKGCAZED-QMMMGPOBSA-N 0 0 135.232 0.799 10 0 ACAERN COC(CC(=O)C(OC)OC)OC 122011371 537973904 /nfs/dbraw/zinc/97/39/04/537973904.db2.gz MSYQSQVBBVSTPD-UHFFFAOYSA-N 0 0 192.211 0.183 10 0 ACAERN CCC1C(=O)N(C)N=C1C 116396559 537972135 /nfs/dbraw/zinc/97/21/35/537972135.db2.gz CDIOKCGSAMQTGI-UHFFFAOYSA-N 0 0 140.186 0.997 10 0 ACAERN CCOC(=O)c1n[nH]nc1C1CC1 116108141 537972160 /nfs/dbraw/zinc/97/21/60/537972160.db2.gz LGVVJTKMPFONKW-UHFFFAOYSA-N 0 0 181.195 0.859 10 0 ACAERN Nc1cn(CC(F)(F)F)ccc1=O 126421372 537980383 /nfs/dbraw/zinc/98/03/83/537980383.db2.gz UHCMHTHZUUEJIA-UHFFFAOYSA-N 0 0 192.140 0.993 10 0 ACAERN COC(OC)C(C(C)=O)C(C)=O 122015277 537973624 /nfs/dbraw/zinc/97/36/24/537973624.db2.gz TWMPJDFIYVKDLK-UHFFFAOYSA-N 0 0 174.196 0.400 10 0 ACAERN COC(CC(=O)c1cnn(C)c1)OC 122001449 537973658 /nfs/dbraw/zinc/97/36/58/537973658.db2.gz DGXLGZZYJSZYIZ-UHFFFAOYSA-N 0 0 198.222 0.612 10 0 ACAERN CCOC(=O)C(=O)CC(OC)OC 121992549 537973813 /nfs/dbraw/zinc/97/38/13/537973813.db2.gz MUIQNPRTYFQBAT-UHFFFAOYSA-N 0 0 190.195 0.128 10 0 ACAERN COC(OC)[C@@H]1CCCC1=O 121994207 537973854 /nfs/dbraw/zinc/97/38/54/537973854.db2.gz BMUJLDCMIRTFHP-ZCFIWIBFSA-N 0 0 158.197 0.975 10 0 ACAERN COC(OC)[C@H]1CCCC1=O 121994426 537974659 /nfs/dbraw/zinc/97/46/59/537974659.db2.gz BMUJLDCMIRTFHP-LURJTMIESA-N 0 0 158.197 0.975 10 0 ACAERN COC(CC(=O)c1cnccn1)OC 122007190 537974841 /nfs/dbraw/zinc/97/48/41/537974841.db2.gz UWSBWFMTYOOZRG-UHFFFAOYSA-N 0 0 196.206 0.668 10 0 ACAERN COC(CC(=O)C1CC1)OC 118700121 537975166 /nfs/dbraw/zinc/97/51/66/537975166.db2.gz MNTXUVYCOHHXEY-UHFFFAOYSA-N 0 0 158.197 0.975 10 0 ACAERN COCC(=O)C(C)=C(O)C1CC1 132389326 537981948 /nfs/dbraw/zinc/98/19/48/537981948.db2.gz GNTSWXCPLUSVQQ-ZCFIWIBFSA-N 0 0 170.208 0.817 10 0 ACAERN CCCn1nncc1C(=O)COC 128094268 537981044 /nfs/dbraw/zinc/98/10/44/537981044.db2.gz VZVQGGBPCHTEAX-UHFFFAOYSA-N 0 0 183.211 0.517 10 0 ACAERN CCN(C)c1ncc(C=O)cn1 126377935 537981092 /nfs/dbraw/zinc/98/10/92/537981092.db2.gz AOJRIKZWAXJBGC-UHFFFAOYSA-N 0 0 165.196 0.745 10 0 ACAERN COCCCCn1cc(N)nn1 131459584 537982050 /nfs/dbraw/zinc/98/20/50/537982050.db2.gz JBZLWDSXXYYTDR-UHFFFAOYSA-N 0 0 170.216 0.287 10 0 ACAERN COCCCCn1cnc(N)n1 130885270 537982248 /nfs/dbraw/zinc/98/22/48/537982248.db2.gz OWMLGCKPSFGYOI-UHFFFAOYSA-N 0 0 170.216 0.287 10 0 ACAERN Nc1cn(CCCCO)ccc1=O 133165618 537987845 /nfs/dbraw/zinc/98/78/45/537987845.db2.gz KGZHSAFDCYLADN-UHFFFAOYSA-N 0 0 182.223 0.203 10 0 ACAERN CCCn1nncc1[C@@H](O)COC 128179970 537982635 /nfs/dbraw/zinc/98/26/35/537982635.db2.gz VHRUJGRFNNNIJS-QMMMGPOBSA-N 0 0 185.227 0.368 10 0 ACAERN CCCn1nncc1[C@H](O)COC 128179758 537982874 /nfs/dbraw/zinc/98/28/74/537982874.db2.gz VHRUJGRFNNNIJS-MRVPVSSYSA-N 0 0 185.227 0.368 10 0 ACAERN CCc1nn(CCCO)c(CC)c1N 131832356 537982918 /nfs/dbraw/zinc/98/29/18/537982918.db2.gz CWQWJAGFEKXSGW-UHFFFAOYSA-N 0 0 197.282 0.973 10 0 ACAERN COCCCCn1cccc(N)c1=O 130885954 537983164 /nfs/dbraw/zinc/98/31/64/537983164.db2.gz UWGVDFWFMILNLQ-UHFFFAOYSA-N 0 0 196.250 0.857 10 0 ACAERN COCCCCn1cc(N)ccc1=O 130884111 537983777 /nfs/dbraw/zinc/98/37/77/537983777.db2.gz UQOXXFRXNDRWIH-UHFFFAOYSA-N 0 0 196.250 0.857 10 0 ACAERN COCC(=O)C=C(O)C1(C)CC1 132392318 537983915 /nfs/dbraw/zinc/98/39/15/537983915.db2.gz ZBGNTTLNMGRBHW-UHFFFAOYSA-N 0 0 170.208 0.961 10 0 ACAERN CCSCCn1cnc(N)n1 129112975 537984094 /nfs/dbraw/zinc/98/40/94/537984094.db2.gz ZGMSNKJGTFQZIG-UHFFFAOYSA-N 0 0 172.257 0.613 10 0 ACAERN COCCCCn1ccc(=O)c(N)c1 130887874 537984417 /nfs/dbraw/zinc/98/44/17/537984417.db2.gz MOFOHISIUVTSLM-UHFFFAOYSA-N 0 0 196.250 0.857 10 0 ACAERN COCC(=O)C(C)=C(O)C1CC1 132389124 537986014 /nfs/dbraw/zinc/98/60/14/537986014.db2.gz GNTSWXCPLUSVQQ-LURJTMIESA-N 0 0 170.208 0.817 10 0 ACAERN COC(=O)C(O)=C(C)C(=O)C(C)C 133607187 537986700 /nfs/dbraw/zinc/98/67/00/537986700.db2.gz VXGOGEZZHCPSGO-LURJTMIESA-N 0 0 186.207 0.590 10 0 ACAERN CCc1nn(CC(N)=O)c(CC)c1N 132667915 537986815 /nfs/dbraw/zinc/98/68/15/537986815.db2.gz QMHJEYJGMODSLW-UHFFFAOYSA-N 0 0 196.254 0.075 10 0 ACAERN COCCCn1ccc(=O)c(N)c1 133155763 537986833 /nfs/dbraw/zinc/98/68/33/537986833.db2.gz KZFIIACHAAVIGJ-UHFFFAOYSA-N 0 0 182.223 0.467 10 0 ACAERN Nc1cn(CCCCCO)ccc1=O 133153571 537987033 /nfs/dbraw/zinc/98/70/33/537987033.db2.gz OEXDUYFYBUCPLL-UHFFFAOYSA-N 0 0 196.250 0.593 10 0 ACAERN CCc1nn(C[C@@H](C)O)c(CC)c1N 132673868 537987481 /nfs/dbraw/zinc/98/74/81/537987481.db2.gz PKJOGPOKQSKFQK-SSDOTTSWSA-N 0 0 197.282 0.971 10 0 ACAERN CCc1nn(C[C@H](C)O)c(CC)c1N 132674074 537987662 /nfs/dbraw/zinc/98/76/62/537987662.db2.gz PKJOGPOKQSKFQK-ZETCQYMHSA-N 0 0 197.282 0.971 10 0 ACAERN CC(C)OCCn1ccc(=O)c(N)c1 133145663 537987681 /nfs/dbraw/zinc/98/76/81/537987681.db2.gz NKHXMMGLQKXHJM-UHFFFAOYSA-N 0 0 196.250 0.856 10 0 ACAERN COC(=O)C(O)=C(C)C(=O)C(C)C 133606984 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/nfs/dbraw/zinc/27/53/56/538275356.db2.gz YHXJSVHQTAKFIB-LURQLKTLSA-N 0 0 185.267 0.776 10 0 ACAERN C[C@H](O)C(C)(C)NC(=O)[C@H]1C[C@H]1C 252738380 538278900 /nfs/dbraw/zinc/27/89/00/538278900.db2.gz BPSNHXVNWZCZKR-CSMHCCOUSA-N 0 0 185.267 0.918 10 0 ACAERN C[C@H]1CN(c2cccnn2)CC[C@H]1O 253202425 538283273 /nfs/dbraw/zinc/28/32/73/538283273.db2.gz UVYJTLMQWWLYTQ-DTWKUNHWSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@@H]1CN(c2cccnn2)CC[C@H]1O 253202426 538284666 /nfs/dbraw/zinc/28/46/66/538284666.db2.gz UVYJTLMQWWLYTQ-RKDXNWHRSA-N 0 0 193.250 0.684 10 0 ACAERN C[C@H](O)C(=O)NCCc1ccc[nH]1 258652397 538286278 /nfs/dbraw/zinc/28/62/78/538286278.db2.gz AYCLBTAUOWAXGB-ZETCQYMHSA-N 0 0 182.223 0.054 10 0 ACAERN C[C@@H](O)C(=O)NCCc1ccc[nH]1 258652393 538287241 /nfs/dbraw/zinc/28/72/41/538287241.db2.gz AYCLBTAUOWAXGB-SSDOTTSWSA-N 0 0 182.223 0.054 10 0 ACAERN CN1CCN(Cc2cocn2)CC1 258097193 538287249 /nfs/dbraw/zinc/28/72/49/538287249.db2.gz IGYBEABYVUVWBC-UHFFFAOYSA-N 0 0 181.239 0.422 10 0 ACAERN C[C@@H](O)CNC(=O)NCC(C)(C)C 258227162 538287337 /nfs/dbraw/zinc/28/73/37/538287337.db2.gz RCZCVNBAYRVLDQ-SSDOTTSWSA-N 0 0 188.271 0.713 10 0 ACAERN N[S@](=O)C1CCC1 257932707 538287738 /nfs/dbraw/zinc/28/77/38/538287738.db2.gz ABXILNPOMWVQPW-SSDOTTSWSA-N 0 0 119.189 0.161 10 0 ACAERN C[C@H](O)CNC(=O)NCC(C)(C)C 258227163 538287778 /nfs/dbraw/zinc/28/77/78/538287778.db2.gz RCZCVNBAYRVLDQ-ZETCQYMHSA-N 0 0 188.271 0.713 10 0 ACAERN CN(Cc1ccc[nH]1)C(=O)C(C)(C)O 258851736 538288211 /nfs/dbraw/zinc/28/82/11/538288211.db2.gz DOPSWBPUIOMSMZ-UHFFFAOYSA-N 0 0 196.250 0.744 10 0 ACAERN O=C(CO)NCCC1CCCC1 258878682 538288638 /nfs/dbraw/zinc/28/86/38/538288638.db2.gz PXQQAFMXQTXHGG-UHFFFAOYSA-N 0 0 171.240 0.675 10 0 ACAERN OCC1(CNc2ccccn2)COC1 258879079 538288870 /nfs/dbraw/zinc/28/88/70/538288870.db2.gz BYFNRPAEIXGACN-UHFFFAOYSA-N 0 0 194.234 0.502 10 0 ACAERN CC(C)CCCNC(=O)CO 258756725 538289239 /nfs/dbraw/zinc/28/92/39/538289239.db2.gz GXJLWPPBGKFREF-UHFFFAOYSA-N 0 0 159.229 0.531 10 0 ACAERN 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N[S@](=O)CC1CC1 259329742 538291550 /nfs/dbraw/zinc/29/15/50/538291550.db2.gz OPOCKKZXUABISL-SSDOTTSWSA-N 0 0 119.189 0.019 10 0 ACAERN N[S@@](=O)CC1CC1 259329748 538291741 /nfs/dbraw/zinc/29/17/41/538291741.db2.gz OPOCKKZXUABISL-ZETCQYMHSA-N 0 0 119.189 0.019 10 0 ACAERN N[S@](=O)CC1CCCC1 259471636 538291784 /nfs/dbraw/zinc/29/17/84/538291784.db2.gz WTSMEUHGVPACKI-SECBINFHSA-N 0 0 147.243 0.799 10 0 ACAERN N[S@](=O)C[C@H]1CCCOC1 259535502 538291803 /nfs/dbraw/zinc/29/18/03/538291803.db2.gz BKEIEYWXTRJVKB-QUBYGPBYSA-N 0 0 163.242 0.035 10 0 ACAERN CC(C)CC[S@@](N)=O 259406400 538292309 /nfs/dbraw/zinc/29/23/09/538292309.db2.gz SCXDHSJLBMZVIE-QMMMGPOBSA-N 0 0 135.232 0.655 10 0 ACAERN N[S@@](=O)CC1CCCC1 259471637 538292339 /nfs/dbraw/zinc/29/23/39/538292339.db2.gz WTSMEUHGVPACKI-VIFPVBQESA-N 0 0 147.243 0.799 10 0 ACAERN N[S@](=O)CC1CCC1 259054641 538292388 /nfs/dbraw/zinc/29/23/88/538292388.db2.gz BCILWFZZYSOARO-MRVPVSSYSA-N 0 0 133.216 0.409 10 0 ACAERN N[S@@](=O)C[C@H]1CCCOC1 259535512 538292455 /nfs/dbraw/zinc/29/24/55/538292455.db2.gz BKEIEYWXTRJVKB-WKEGUHRASA-N 0 0 163.242 0.035 10 0 ACAERN N[S@@](=O)CC1CCC1 259054643 538292474 /nfs/dbraw/zinc/29/24/74/538292474.db2.gz BCILWFZZYSOARO-QMMMGPOBSA-N 0 0 133.216 0.409 10 0 ACAERN Cc1cc(C)nc(N(C)CCCO)n1 260306812 538293841 /nfs/dbraw/zinc/29/38/41/538293841.db2.gz ZCMLDIJWNWNLMW-UHFFFAOYSA-N 0 0 195.266 0.912 10 0 ACAERN COC(=O)[C@@H](C)[C@H]1CCCO1 260359019 538293846 /nfs/dbraw/zinc/29/38/46/538293846.db2.gz DQOBLHSIXUZYGI-NKWVEPMBSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@@H](C)[C@@H]1CCCO1 260359015 538293964 /nfs/dbraw/zinc/29/39/64/538293964.db2.gz DQOBLHSIXUZYGI-BQBZGAKWSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@H](C)[C@@H]1CCCO1 260359023 538293986 /nfs/dbraw/zinc/29/39/86/538293986.db2.gz DQOBLHSIXUZYGI-RQJHMYQMSA-N 0 0 158.197 0.975 10 0 ACAERN COC(=O)[C@H](C)[C@H]1CCCO1 260359021 538293992 /nfs/dbraw/zinc/29/39/92/538293992.db2.gz DQOBLHSIXUZYGI-RNFRBKRXSA-N 0 0 158.197 0.975 10 0 ACAERN CC[NH2+]Cc1[n-]nnc1C(=O)OCC 260267057 538294017 /nfs/dbraw/zinc/29/40/17/538294017.db2.gz UOLYNMWBOSYAKI-UHFFFAOYSA-N 0 0 198.226 0.091 10 0 ACAERN CNC(=O)CCCn1nc(N)cc1C 300835210 538295088 /nfs/dbraw/zinc/29/50/88/538295088.db2.gz DDHIHNUJUKZHHQ-UHFFFAOYSA-N 0 0 196.254 0.300 10 0 ACAERN CCOC(=O)c1ccnc(COC)n1 300721849 538295141 /nfs/dbraw/zinc/29/51/41/538295141.db2.gz CYRXOSYPCSUYAA-UHFFFAOYSA-N 0 0 196.206 0.800 10 0 ACAERN CCN(C)C(=O)Cn1nc(N)cc1C 300872655 538295203 /nfs/dbraw/zinc/29/52/03/538295203.db2.gz LCPDTXNTCFOGAW-UHFFFAOYSA-N 0 0 196.254 0.252 10 0 ACAERN CCOC(=O)[C@H](C)n1nc(N)cc1C 300831880 538295765 /nfs/dbraw/zinc/29/57/65/538295765.db2.gz COVHSAYTKGXPRZ-ZETCQYMHSA-N 0 0 197.238 0.898 10 0 ACAERN CCOC(=O)[C@@H](C)n1nc(N)cc1C 300831879 538295969 /nfs/dbraw/zinc/29/59/69/538295969.db2.gz COVHSAYTKGXPRZ-SSDOTTSWSA-N 0 0 197.238 0.898 10 0 ACAERN CCn1nncc1C(=O)COC 300772687 538296177 /nfs/dbraw/zinc/29/61/77/538296177.db2.gz QWDQVQWLZGMHDD-UHFFFAOYSA-N 0 0 169.184 0.127 10 0 ACAERN Cc1cc(N)nn1CCC(=O)N(C)C 300905018 538296739 /nfs/dbraw/zinc/29/67/39/538296739.db2.gz QVAWCOGULBNOIU-UHFFFAOYSA-N 0 0 196.254 0.252 10 0 ACAERN CCNC(=O)[C@@H](C)n1nc(N)cc1C 300894649 538297159 /nfs/dbraw/zinc/29/71/59/538297159.db2.gz OZLBUNZACNCJQP-SSDOTTSWSA-N 0 0 196.254 0.471 10 0 ACAERN CCCc1ncc(C(=O)OC)c(=O)[nH]1 300889517 538297251 /nfs/dbraw/zinc/29/72/51/538297251.db2.gz MJPQULMDEXQTHO-UHFFFAOYSA-N 0 0 196.206 0.921 10 0 ACAERN Cc1cc(N)nn1CC(=O)OC(C)C 300916948 538297401 /nfs/dbraw/zinc/29/74/01/538297401.db2.gz SVKXTVXLLBEMDG-UHFFFAOYSA-N 0 0 197.238 0.725 10 0 ACAERN CCNC(=O)CCn1nc(N)cc1C 300898002 538297413 /nfs/dbraw/zinc/29/74/13/538297413.db2.gz PRMACAWVKAAFSS-UHFFFAOYSA-N 0 0 196.254 0.300 10 0 ACAERN COCCCn1nc(N)cc1C 300941467 538297515 /nfs/dbraw/zinc/29/75/15/538297515.db2.gz XYJROABTLJJABU-UHFFFAOYSA-N 0 0 169.228 0.810 10 0 ACAERN COC(=O)CCn1nc(N)cc1C 300913232 538297647 /nfs/dbraw/zinc/29/76/47/538297647.db2.gz SBUWTMKNIPRBKK-UHFFFAOYSA-N 0 0 183.211 0.337 10 0 ACAERN CCOCCn1nc(N)cc1C 300910553 538297796 /nfs/dbraw/zinc/29/77/96/538297796.db2.gz RSFPPMODQPFKGL-UHFFFAOYSA-N 0 0 169.228 0.810 10 0 ACAERN CCNC(=O)[C@H](C)n1nc(N)cc1C 300894652 538297838 /nfs/dbraw/zinc/29/78/38/538297838.db2.gz OZLBUNZACNCJQP-ZETCQYMHSA-N 0 0 196.254 0.471 10 0 ACAERN COC(CC(=O)C(C)(C)OC)OC 300953326 538297948 /nfs/dbraw/zinc/29/79/48/538297948.db2.gz HIURAAMCXHHRQV-UHFFFAOYSA-N 0 0 190.239 0.990 10 0 ACAERN Cc1cc(N)nn1CCCCO 300901177 538297989 /nfs/dbraw/zinc/29/79/89/538297989.db2.gz QBCSWUNUKBNYDB-UHFFFAOYSA-N 0 0 169.228 0.546 10 0 ACAERN Cc1cc(N)nn1CCCCCO 300925193 538298000 /nfs/dbraw/zinc/29/80/00/538298000.db2.gz UYTUJHHKLXWMLX-UHFFFAOYSA-N 0 0 183.255 0.936 10 0 ACAERN CC[C@H](C(N)=O)n1nc(N)cc1C 300894660 538298065 /nfs/dbraw/zinc/29/80/65/538298065.db2.gz OZNSHLWHBVGPRV-ZCFIWIBFSA-N 0 0 182.227 0.210 10 0 ACAERN COCCOCCn1nc(N)cc1C 300901891 538298150 /nfs/dbraw/zinc/29/81/50/538298150.db2.gz QFISCNIKGJOQIN-UHFFFAOYSA-N 0 0 199.254 0.437 10 0 ACAERN CC[C@@H](C(N)=O)n1nc(N)cc1C 300894658 538298228 /nfs/dbraw/zinc/29/82/28/538298228.db2.gz OZNSHLWHBVGPRV-LURJTMIESA-N 0 0 182.227 0.210 10 0 ACAERN COC(=O)C(O)=CC(=O)C(C)(F)F 300875314 538298262 /nfs/dbraw/zinc/29/82/62/538298262.db2.gz LQZHUZKBOGHPRT-UHFFFAOYSA-N 0 0 194.133 0.343 10 0 ACAERN CC(C)[C@H](O)Cn1ccc(=O)c(N)c1 300886312 538298310 /nfs/dbraw/zinc/29/83/10/538298310.db2.gz NRWCUTNMHGARMX-SNVBAGLBSA-N 0 0 196.250 0.447 10 0 ACAERN CC(C)[C@@H](O)Cn1ccc(=O)c(N)c1 300886310 538298340 /nfs/dbraw/zinc/29/83/40/538298340.db2.gz NRWCUTNMHGARMX-JTQLQIEISA-N 0 0 196.250 0.447 10 0 ACAERN COCc1ncc(C(=O)OC)c(=O)[nH]1 300924803 538298766 /nfs/dbraw/zinc/29/87/66/538298766.db2.gz QEPVLCCASVBVFS-UHFFFAOYSA-N 0 0 198.178 0.115 10 0 ACAERN CC1CC(C(=O)N2CC(C)(O)C2)C1 306243186 538301331 /nfs/dbraw/zinc/30/13/31/538301331.db2.gz WPCURKYOIHIJLW-UHFFFAOYSA-N 0 0 183.251 0.626 10 0 ACAERN C[C@@H]1C[C@@H]1NC(=O)[C@](C)(O)C1CC1 306295374 538302033 /nfs/dbraw/zinc/30/20/33/538302033.db2.gz 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/nfs/dbraw/zinc/43/52/16/538435216.db2.gz FUGFOVJUIMHYRG-MRVPVSSYSA-N 0 0 183.255 0.485 10 0 ACAERN C[C@H](CO)CN(C)c1cnn(C)c1 388622541 538435430 /nfs/dbraw/zinc/43/54/30/538435430.db2.gz FUGFOVJUIMHYRG-QMMMGPOBSA-N 0 0 183.255 0.485 10 0 ACAERN CN(C)C(=O)CSc1cccnn1 388652683 538435481 /nfs/dbraw/zinc/43/54/81/538435481.db2.gz SEIFGQDEMJUDKP-UHFFFAOYSA-N 0 0 197.263 0.657 10 0 ACAERN CN(CCO)C(=O)NCC(C)(C)C 388655238 538435523 /nfs/dbraw/zinc/43/55/23/538435523.db2.gz SYNZIDXXNWHYKR-UHFFFAOYSA-N 0 0 188.271 0.666 10 0 ACAERN CCN1CN(CCC2CC2)CC1=O 388665437 538435565 /nfs/dbraw/zinc/43/55/65/538435565.db2.gz WNLKROFBMLYMBK-UHFFFAOYSA-N 0 0 182.267 0.908 10 0 ACAERN CCCCn1nnn(C2CC2)c1=O 388648697 538435645 /nfs/dbraw/zinc/43/56/45/538435645.db2.gz QZPRSIPINZCLJE-UHFFFAOYSA-N 0 0 182.227 0.575 10 0 ACAERN CN(CCCO)C(=O)COC(F)F 388640375 538435756 /nfs/dbraw/zinc/43/57/56/538435756.db2.gz OGIDEUKROJVZBR-UHFFFAOYSA-N 0 0 197.181 0.066 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)N[C@@H]1C[C@@H]1C 388674119 538436052 /nfs/dbraw/zinc/43/60/52/538436052.db2.gz YPEMNCIOQJLOJO-MAUMQABQSA-N 0 0 185.267 0.918 10 0 ACAERN CNC(=O)CC(=O)N[C@@H](C)C(C)C 388695236 538436129 /nfs/dbraw/zinc/43/61/29/538436129.db2.gz LYAXDMGYCVKIBU-ZETCQYMHSA-N 0 0 186.255 0.283 10 0 ACAERN CCC(CC)NC(=O)CC(=O)NC 388683630 538436159 /nfs/dbraw/zinc/43/61/59/538436159.db2.gz JFXQFHSDTLJHAT-UHFFFAOYSA-N 0 0 186.255 0.427 10 0 ACAERN CCc1n[nH]cc1C(=O)NCCF 388669956 538436250 /nfs/dbraw/zinc/43/62/50/538436250.db2.gz XPAKCLFJMINKTF-UHFFFAOYSA-N 0 0 185.202 0.671 10 0 ACAERN CC(C)N(CCO)Cc1cocn1 388675163 538436252 /nfs/dbraw/zinc/43/62/52/538436252.db2.gz YUJXFFTXJPDRGU-UHFFFAOYSA-N 0 0 184.239 0.877 10 0 ACAERN CNC(=O)CC(=O)N[C@H](C)C(C)C 388695226 538436275 /nfs/dbraw/zinc/43/62/75/538436275.db2.gz LYAXDMGYCVKIBU-SSDOTTSWSA-N 0 0 186.255 0.283 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)N[C@@H]1C[C@H]1C 388674114 538436317 /nfs/dbraw/zinc/43/63/17/538436317.db2.gz YPEMNCIOQJLOJO-KDXUFGMBSA-N 0 0 185.267 0.918 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)N[C@H]1C[C@@H]1C 388674110 538436353 /nfs/dbraw/zinc/43/63/53/538436353.db2.gz YPEMNCIOQJLOJO-JBDRJPRFSA-N 0 0 185.267 0.918 10 0 ACAERN CC[C@@H]1C[C@H]1NC(=O)CC(=O)NC 388687806 538436377 /nfs/dbraw/zinc/43/63/77/538436377.db2.gz KCDMINROTHOSHP-RNFRBKRXSA-N 0 0 184.239 0.037 10 0 ACAERN COC[C@H](C)CN1CC(=O)N(C)C1 388693057 538436410 /nfs/dbraw/zinc/43/64/10/538436410.db2.gz LIZJPETWCLMVIK-MRVPVSSYSA-N 0 0 186.255 0.000 10 0 ACAERN COC[C@@H](C)CN1CC(=O)N(C)C1 388693058 538436460 /nfs/dbraw/zinc/43/64/60/538436460.db2.gz LIZJPETWCLMVIK-QMMMGPOBSA-N 0 0 186.255 0.000 10 0 ACAERN CCCN(CCO)Cc1cocn1 388672638 538436478 /nfs/dbraw/zinc/43/64/78/538436478.db2.gz YJBJBNSTRZWAQM-UHFFFAOYSA-N 0 0 184.239 0.879 10 0 ACAERN CC[C@H](C)[C@H](O)C(=O)N[C@H]1C[C@H]1C 388674116 538436500 /nfs/dbraw/zinc/43/65/00/538436500.db2.gz YPEMNCIOQJLOJO-KZVJFYERSA-N 0 0 185.267 0.918 10 0 ACAERN c1nc(CNC[C@H]2CCCO2)co1 388724665 538436519 /nfs/dbraw/zinc/43/65/19/538436519.db2.gz TWUVXKFBBWCVNT-SECBINFHSA-N 0 0 182.223 0.943 10 0 ACAERN CC[C@@H](NC(=O)CC(N)=O)C(C)C 388739312 538436617 /nfs/dbraw/zinc/43/66/17/538436617.db2.gz XLBRTUIHMSLLAT-SSDOTTSWSA-N 0 0 186.255 0.413 10 0 ACAERN Cc1cnn(CC[N@@H+](C)[C@H](C)CO)c1 388713347 538436698 /nfs/dbraw/zinc/43/66/98/538436698.db2.gz RWGKAZONGBNBFX-SNVBAGLBSA-N 0 0 197.282 0.504 10 0 ACAERN CC[C@H](NC(=O)CC(N)=O)C(C)C 388739317 538436673 /nfs/dbraw/zinc/43/66/73/538436673.db2.gz XLBRTUIHMSLLAT-ZETCQYMHSA-N 0 0 186.255 0.413 10 0 ACAERN COCC1(NC(=O)NC(C)C)CC1 388726358 538436764 /nfs/dbraw/zinc/43/67/64/538436764.db2.gz UEEQTPGLHQXIRT-UHFFFAOYSA-N 0 0 186.255 0.873 10 0 ACAERN CCN(CCO)C(=O)C1CC(C)C1 388733719 538436804 /nfs/dbraw/zinc/43/68/04/538436804.db2.gz VXGFXXXOTWSHFB-UHFFFAOYSA-N 0 0 185.267 0.873 10 0 ACAERN CCOCCN(C)CC(F)(F)CN 388717543 538436814 /nfs/dbraw/zinc/43/68/14/538436814.db2.gz RILUTZTYXRGTBL-UHFFFAOYSA-N 0 0 196.241 0.549 10 0 ACAERN CC[C@H](C)[C@@H](O)C(=O)NCC1CC1 388819280 538437815 /nfs/dbraw/zinc/43/78/15/538437815.db2.gz SXSWPQIOHVLPAT-IONNQARKSA-N 0 0 185.267 0.920 10 0 ACAERN CC(C)(CO)NC(=O)CCC(F)F 388761620 538437273 /nfs/dbraw/zinc/43/72/73/538437273.db2.gz DRTUNKNAYHZNQR-UHFFFAOYSA-N 0 0 195.209 0.919 10 0 ACAERN CC[C@H](C)[C@@H](C)NC(=O)CC(N)=O 388816251 538437645 /nfs/dbraw/zinc/43/76/45/538437645.db2.gz SGSDYQUVYDNQRD-NKWVEPMBSA-N 0 0 186.255 0.413 10 0 ACAERN CC[C@@H](C)[C@H](O)C(=O)NCC1CC1 388819277 538437667 /nfs/dbraw/zinc/43/76/67/538437667.db2.gz SXSWPQIOHVLPAT-APPZFPTMSA-N 0 0 185.267 0.920 10 0 ACAERN CC[C@@H](C)[C@@H](O)C(=O)NCC1CC1 388819282 538437719 /nfs/dbraw/zinc/43/77/19/538437719.db2.gz SXSWPQIOHVLPAT-VXNVDRBHSA-N 0 0 185.267 0.920 10 0 ACAERN CC(C)[C@H]1C[C@H]1C(=O)NC[C@@H](C)O 388829385 538437727 /nfs/dbraw/zinc/43/77/27/538437727.db2.gz VVVPOUBYGFDXTJ-IWSPIJDZSA-N 0 0 185.267 0.776 10 0 ACAERN CC[C@H](C)[C@H](C)NC(=O)CC(N)=O 388816250 538437771 /nfs/dbraw/zinc/43/77/71/538437771.db2.gz SGSDYQUVYDNQRD-BQBZGAKWSA-N 0 0 186.255 0.413 10 0 ACAERN CC[C@@H](C)[C@@H](C)NC(=O)CC(N)=O 388816252 538437847 /nfs/dbraw/zinc/43/78/47/538437847.db2.gz SGSDYQUVYDNQRD-RNFRBKRXSA-N 0 0 186.255 0.413 10 0 ACAERN CC(C)[C@H]1C[C@@H]1C(=O)NC[C@@H](C)O 388829378 538437962 /nfs/dbraw/zinc/43/79/62/538437962.db2.gz VVVPOUBYGFDXTJ-HLTSFMKQSA-N 0 0 185.267 0.776 10 0 ACAERN CC(C)[C@@H]1C[C@H]1C(=O)NC[C@@H](C)O 388829382 538438024 /nfs/dbraw/zinc/43/80/24/538438024.db2.gz VVVPOUBYGFDXTJ-HRDYMLBCSA-N 0 0 185.267 0.776 10 0 ACAERN CC[C@@H](C)[C@H](C)NC(=O)CC(N)=O 388816254 538437928 /nfs/dbraw/zinc/43/79/28/538437928.db2.gz SGSDYQUVYDNQRD-RQJHMYQMSA-N 0 0 186.255 0.413 10 0 ACAERN CC(C)[C@@H]1C[C@@H]1C(=O)NC[C@@H](C)O 388829386 538438178 /nfs/dbraw/zinc/43/81/78/538438178.db2.gz VVVPOUBYGFDXTJ-VGMNWLOBSA-N 0 0 185.267 0.776 10 0 ACAERN CC(C)C[C@H](C)NC(=O)CC(N)=O 388836728 538438198 /nfs/dbraw/zinc/43/81/98/538438198.db2.gz XNGFSOMSSDTDSZ-ZETCQYMHSA-N 0 0 186.255 0.413 10 0 ACAERN CCC(C)(C)NC(=O)CC(=O)NC 388862904 538438289 /nfs/dbraw/zinc/43/82/89/538438289.db2.gz FFDVHWXKNRGESH-UHFFFAOYSA-N 0 0 186.255 0.427 10 0 ACAERN COCCC(=O)N(C)CCCCO 388837704 538438359 /nfs/dbraw/zinc/43/83/59/538438359.db2.gz XSQRGTRMCLYPRX-UHFFFAOYSA-N 0 0 189.255 0.254 10 0 ACAERN CCNC(=O)CCc1cnccn1 388853061 538438419 /nfs/dbraw/zinc/43/84/19/538438419.db2.gz BVRXURUILCDGFP-UHFFFAOYSA-N 0 0 179.223 0.545 10 0 ACAERN CC(C)C[C@@H](C)NC(=O)CC(N)=O 388836727 538438433 /nfs/dbraw/zinc/43/84/33/538438433.db2.gz XNGFSOMSSDTDSZ-SSDOTTSWSA-N 0 0 186.255 0.413 10 0 ACAERN CNS(=O)(=O)[C@@H]1CCC1(C)C 669376171 538443104 /nfs/dbraw/zinc/44/31/04/538443104.db2.gz IFFDZAIQXNQADD-ZCFIWIBFSA-N 0 0 177.269 0.724 10 0 ACAERN CNS(=O)(=O)[C@@H]1CC[C@H]2C[C@H]21 669376117 538443196 /nfs/dbraw/zinc/44/31/96/538443196.db2.gz GBNSNMBJSFDPSF-RRKCRQDMSA-N 0 0 175.253 0.334 10 0 ACAERN CNS(=O)(=O)[C@H](C)CCCOC 669376160 538443208 /nfs/dbraw/zinc/44/32/08/538443208.db2.gz HQOCRFLQDGXZBC-SSDOTTSWSA-N 0 0 195.284 0.351 10 0 ACAERN CCC[C@@H](C)CNCc1nnn(C)n1 389218422 538439109 /nfs/dbraw/zinc/43/91/09/538439109.db2.gz LTQYVHHWTYLJET-MRVPVSSYSA-N 0 0 197.286 0.736 10 0 ACAERN CC(C)(C)C(=O)N[C@H]1CNOC1 675055684 538448915 /nfs/dbraw/zinc/44/89/15/538448915.db2.gz ZHQBWVGEVZRZIX-LURJTMIESA-N 0 0 172.228 0.052 10 0 ACAERN CCC[C@H](C)CNCc1nnn(C)n1 389218423 538439246 /nfs/dbraw/zinc/43/92/46/538439246.db2.gz LTQYVHHWTYLJET-QMMMGPOBSA-N 0 0 197.286 0.736 10 0 ACAERN OCCn1cc(NCC2(F)CC2)cn1 389221086 538439264 /nfs/dbraw/zinc/43/92/64/538439264.db2.gz NIKWVVQWBNKPPC-UHFFFAOYSA-N 0 0 199.229 0.789 10 0 ACAERN C[C@H](NCC(C)(C)O)c1ncn(C)n1 389221052 538439266 /nfs/dbraw/zinc/43/92/66/538439266.db2.gz NGLHOBBNLAWFAL-ZETCQYMHSA-N 0 0 198.270 0.237 10 0 ACAERN OC[C@@H](CC1CC1)Nc1cccnn1 389229771 538439333 /nfs/dbraw/zinc/43/93/33/538439333.db2.gz ARKBTEBFVJXKER-SECBINFHSA-N 0 0 193.250 0.471 10 0 ACAERN C[C@@H](NCC(C)(C)O)c1ncn(C)n1 389221051 538439420 /nfs/dbraw/zinc/43/94/20/538439420.db2.gz NGLHOBBNLAWFAL-SSDOTTSWSA-N 0 0 198.270 0.237 10 0 ACAERN OC[C@H](CC1CC1)Nc1cccnn1 389229772 538439473 /nfs/dbraw/zinc/43/94/73/538439473.db2.gz ARKBTEBFVJXKER-VIFPVBQESA-N 0 0 193.250 0.471 10 0 ACAERN COC[C@H](C)N[C@H](C)c1ncnn1C 389294212 538440202 /nfs/dbraw/zinc/44/02/02/538440202.db2.gz FJUAKJBZAIYIFT-JGVFFNPUSA-N 0 0 198.270 0.501 10 0 ACAERN COC[C@@H](C)N[C@@H](C)c1ncnn1C 389294215 538440435 /nfs/dbraw/zinc/44/04/35/538440435.db2.gz FJUAKJBZAIYIFT-SFYZADRCSA-N 0 0 198.270 0.501 10 0 ACAERN COC[C@H](C)N[C@@H](C)c1ncnn1C 389294216 538440548 /nfs/dbraw/zinc/44/05/48/538440548.db2.gz FJUAKJBZAIYIFT-YUMQZZPRSA-N 0 0 198.270 0.501 10 0 ACAERN CCCNC(=O)NCc1cn(C)nn1 389932537 538441278 /nfs/dbraw/zinc/44/12/78/538441278.db2.gz FXXVHCYGGLNCFE-UHFFFAOYSA-N 0 0 197.242 0.024 10 0 ACAERN COCCCn1cnnc1C=O 669376871 538443133 /nfs/dbraw/zinc/44/31/33/538443133.db2.gz ZZPIOYWXVHWIQM-UHFFFAOYSA-N 0 0 169.184 0.127 10 0 ACAERN CCC1(CS(=O)(=O)NC)CC1 669376018 538443167 /nfs/dbraw/zinc/44/31/67/538443167.db2.gz CCEYROMBRDQKSS-UHFFFAOYSA-N 0 0 177.269 0.726 10 0 ACAERN CCc1cnn(CC[C@@H]([NH3+])C(=O)[O-])c1 402034695 538441471 /nfs/dbraw/zinc/44/14/71/538441471.db2.gz YGYULWFQVSLXMN-MRVPVSSYSA-N 0 0 197.238 0.248 10 0 ACAERN Cc1cc(N)nn1Cc1cncn1C 401741683 538441473 /nfs/dbraw/zinc/44/14/73/538441473.db2.gz SDJKOFWIQYCHKX-UHFFFAOYSA-N 0 0 191.238 0.386 10 0 ACAERN [NH3+][C@H](Cn1cc(C2CC2)cn1)C(=O)[O-] 402060171 538441478 /nfs/dbraw/zinc/44/14/78/538441478.db2.gz DYCGXRPJJWIWSU-MRVPVSSYSA-N 0 0 195.222 0.172 10 0 ACAERN Nc1ccn(CCc2cnccn2)n1 402814640 538441481 /nfs/dbraw/zinc/44/14/81/538441481.db2.gz WGAUHJWEUYTPBK-UHFFFAOYSA-N 0 0 189.222 0.328 10 0 ACAERN Cc1cn(Cc2cncn2C)nc1N 401712787 538441483 /nfs/dbraw/zinc/44/14/83/538441483.db2.gz FRGGMAGHBBLLTH-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN CCc1cnn(C[C@](C)([NH3+])C(=O)[O-])c1 402016330 538441502 /nfs/dbraw/zinc/44/15/02/538441502.db2.gz MXXYAQWQPSFTEV-VIFPVBQESA-N 0 0 197.238 0.248 10 0 ACAERN Nc1cnn(CCc2cnccn2)c1 402789583 538441503 /nfs/dbraw/zinc/44/15/03/538441503.db2.gz KFGWURQVHFGBNB-UHFFFAOYSA-N 0 0 189.222 0.498 10 0 ACAERN Cn1cncc1C[C@H](O)c1cn[nH]c1 401838999 538441504 /nfs/dbraw/zinc/44/15/04/538441504.db2.gz MQXOSYYFHKVCRL-VIFPVBQESA-N 0 0 192.222 0.419 10 0 ACAERN Nc1ncn(CCC(F)(F)Cl)n1 402063953 538441508 /nfs/dbraw/zinc/44/15/08/538441508.db2.gz HQJSWQOKTLESGT-UHFFFAOYSA-N 0 0 196.588 0.912 10 0 ACAERN CCCc1cnn(C[C@H]([NH3+])C(=O)[O-])c1 402022705 538441514 /nfs/dbraw/zinc/44/15/14/538441514.db2.gz SLIHFWYGXMFODW-QMMMGPOBSA-N 0 0 197.238 0.248 10 0 ACAERN Cn1cncc1C[C@@H](O)c1cn[nH]c1 401838997 538441517 /nfs/dbraw/zinc/44/15/17/538441517.db2.gz MQXOSYYFHKVCRL-SECBINFHSA-N 0 0 192.222 0.419 10 0 ACAERN CCCc1cnn(C[C@@H]([NH3+])C(=O)[O-])c1 402022704 538441523 /nfs/dbraw/zinc/44/15/23/538441523.db2.gz SLIHFWYGXMFODW-MRVPVSSYSA-N 0 0 197.238 0.248 10 0 ACAERN CCc1cnn(CC[C@H]([NH3+])C(=O)[O-])c1 402034696 538441528 /nfs/dbraw/zinc/44/15/28/538441528.db2.gz YGYULWFQVSLXMN-QMMMGPOBSA-N 0 0 197.238 0.248 10 0 ACAERN CCc1cnn(C[C@H]([NH2+]C)C(=O)[O-])c1 402000629 538441538 /nfs/dbraw/zinc/44/15/38/538441538.db2.gz DPDZFQQQAGWFJW-QMMMGPOBSA-N 0 0 197.238 0.118 10 0 ACAERN Cn1cncc1Cn1ccc(N)n1 401721525 538441546 /nfs/dbraw/zinc/44/15/46/538441546.db2.gz JJNKKYOFXRISFX-UHFFFAOYSA-N 0 0 177.211 0.247 10 0 ACAERN CCc1cnn(C[C@@H]([NH2+]C)C(=O)[O-])c1 402000626 538441562 /nfs/dbraw/zinc/44/15/62/538441562.db2.gz DPDZFQQQAGWFJW-MRVPVSSYSA-N 0 0 197.238 0.118 10 0 ACAERN COc1nc2ncc(Cl)cn2n1 402850548 538441564 /nfs/dbraw/zinc/44/15/64/538441564.db2.gz BXIDMZHDVQBWRA-UHFFFAOYSA-N 0 0 184.586 0.786 10 0 ACAERN CCc1cnn(C[C@@](C)([NH3+])C(=O)[O-])c1 402016328 538441572 /nfs/dbraw/zinc/44/15/72/538441572.db2.gz MXXYAQWQPSFTEV-SECBINFHSA-N 0 0 197.238 0.248 10 0 ACAERN [NH3+][C@@H](Cn1cc(C2CC2)cn1)C(=O)[O-] 402060174 538441589 /nfs/dbraw/zinc/44/15/89/538441589.db2.gz DYCGXRPJJWIWSU-QMMMGPOBSA-N 0 0 195.222 0.172 10 0 ACAERN Nc1ncn(Cc2ccns2)n1 404337277 538441701 /nfs/dbraw/zinc/44/17/01/538441701.db2.gz BYHZBIYVHZBZJI-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN CNS(=O)(=O)[C@@H]1CCO[C@H](C)C1 669376430 538443203 /nfs/dbraw/zinc/44/32/03/538443203.db2.gz SBORIYPXUIEXHP-RNFRBKRXSA-N 0 0 193.268 0.103 10 0 ACAERN CNS(=O)(=O)[C@@H](C)[C@@H]1CC1(C)C 669376291 538443206 /nfs/dbraw/zinc/44/32/06/538443206.db2.gz MQANDEJOPHCPLB-BQBZGAKWSA-N 0 0 191.296 0.970 10 0 ACAERN CNS(=O)(=O)[C@H](C)CC1CC1 669376531 538443207 /nfs/dbraw/zinc/44/32/07/538443207.db2.gz XEKJHXBHXFZUDR-ZCFIWIBFSA-N 0 0 177.269 0.724 10 0 ACAERN C[C@@H](OC(C)(C)C)[C@@H]([NH3+])CC(=O)[O-] 669371903 538442307 /nfs/dbraw/zinc/44/23/07/538442307.db2.gz BDPHJLLFVJWXKQ-RQJHMYQMSA-N 0 0 189.255 0.992 10 0 ACAERN C[C@H](C[C@H]1CCOC1)S(N)(=O)=O 669375505 538442321 /nfs/dbraw/zinc/44/23/21/538442321.db2.gz MBRYGIKOBLQQKY-RNFRBKRXSA-N 0 0 193.268 0.090 10 0 ACAERN CCCSC[C@H]([NH3+])CC(=O)[O-] 669372208 538442323 /nfs/dbraw/zinc/44/23/23/538442323.db2.gz HWXMLEFPBPWMDJ-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]2CCCC[C@H]21 669375919 538442329 /nfs/dbraw/zinc/44/23/29/538442329.db2.gz YQCVHDYFBJVLLS-XLPZGREQSA-N 0 0 189.280 0.854 10 0 ACAERN CCC[C@H]1COC[C@H]1S(N)(=O)=O 669375829 538442334 /nfs/dbraw/zinc/44/23/34/538442334.db2.gz VZQAYPNXNYOXGW-NKWVEPMBSA-N 0 0 193.268 0.090 10 0 ACAERN CNS(=O)(=O)C1CC(C)C1 669375998 538442353 /nfs/dbraw/zinc/44/23/53/538442353.db2.gz AZIVASMMHMIXGQ-UHFFFAOYSA-N 0 0 163.242 0.334 10 0 ACAERN CCC[C@@H]1COC[C@@H]1S(N)(=O)=O 669375831 538442367 /nfs/dbraw/zinc/44/23/67/538442367.db2.gz VZQAYPNXNYOXGW-RQJHMYQMSA-N 0 0 193.268 0.090 10 0 ACAERN C[C@H](C[C@@H]1CCOC1)S(N)(=O)=O 669375506 538442373 /nfs/dbraw/zinc/44/23/73/538442373.db2.gz MBRYGIKOBLQQKY-RQJHMYQMSA-N 0 0 193.268 0.090 10 0 ACAERN Cc1noc(C)c1CS(N)(=O)=O 669374658 538442378 /nfs/dbraw/zinc/44/23/78/538442378.db2.gz MAILSYZJKPBZSE-UHFFFAOYSA-N 0 0 190.224 0.080 10 0 ACAERN CCC(=O)Nc1cc2n(n1)CCNC2 669372437 538442391 /nfs/dbraw/zinc/44/23/91/538442391.db2.gz SQLHWFQGIYCPEO-UHFFFAOYSA-N 0 0 194.238 0.335 10 0 ACAERN C[C@@H]1C[NH2+]C[C@H]1n1cnc(C(=O)[O-])c1 669375235 538442422 /nfs/dbraw/zinc/44/24/22/538442422.db2.gz VTEHAPQRRSTZAX-HTRCEHHLSA-N 0 0 195.222 0.362 10 0 ACAERN CNS(=O)(=O)[C@@H]1CCC[C@H]1C 669375982 538442427 /nfs/dbraw/zinc/44/24/27/538442427.db2.gz AIEHYNOQKPTVDQ-RNFRBKRXSA-N 0 0 177.269 0.724 10 0 ACAERN CNS(=O)(=O)[C@H]1CCC[C@@H]1C 669375980 538442442 /nfs/dbraw/zinc/44/24/42/538442442.db2.gz AIEHYNOQKPTVDQ-BQBZGAKWSA-N 0 0 177.269 0.724 10 0 ACAERN C[C@H]1C[NH2+]C[C@H]1n1cnc(C(=O)[O-])c1 669375238 538442444 /nfs/dbraw/zinc/44/24/44/538442444.db2.gz VTEHAPQRRSTZAX-POYBYMJQSA-N 0 0 195.222 0.362 10 0 ACAERN CCCSC[C@@H]([NH3+])CC(=O)[O-] 669372207 538442445 /nfs/dbraw/zinc/44/24/45/538442445.db2.gz HWXMLEFPBPWMDJ-LURJTMIESA-N 0 0 177.269 0.932 10 0 ACAERN C[C@H]1C[NH2+]C[C@@H]1n1cnc(C(=O)[O-])c1 669375242 538442447 /nfs/dbraw/zinc/44/24/47/538442447.db2.gz VTEHAPQRRSTZAX-XPUUQOCRSA-N 0 0 195.222 0.362 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]2CCCC[C@@H]21 669375918 538442453 /nfs/dbraw/zinc/44/24/53/538442453.db2.gz YQCVHDYFBJVLLS-GJMOJQLCSA-N 0 0 189.280 0.854 10 0 ACAERN C[C@@H]1C[NH2+]C[C@@H]1n1cnc(C(=O)[O-])c1 669375240 538442476 /nfs/dbraw/zinc/44/24/76/538442476.db2.gz VTEHAPQRRSTZAX-SVRRBLITSA-N 0 0 195.222 0.362 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@H]2CC[C@H](C2)C1 669375230 538442490 /nfs/dbraw/zinc/44/24/90/538442490.db2.gz GTIFPSPNZRVXOF-RNLVFQAGSA-N 0 0 189.280 0.854 10 0 ACAERN NC(=O)c1c[nH]c2c(O)cccc12 669372708 538442494 /nfs/dbraw/zinc/44/24/94/538442494.db2.gz XCLTXNKYVHKKCR-UHFFFAOYSA-N 0 0 176.175 0.972 10 0 ACAERN CNS(=O)(=O)[C@@H]1CC[C@@H](C)C1 669375976 538442518 /nfs/dbraw/zinc/44/25/18/538442518.db2.gz AGUPYCRCLMKZSL-RNFRBKRXSA-N 0 0 177.269 0.724 10 0 ACAERN NS(=O)(=O)[C@H]1CCCC2(CC2)C1 669374787 538442523 /nfs/dbraw/zinc/44/25/23/538442523.db2.gz AGLSNMFKWTWBOX-ZETCQYMHSA-N 0 0 189.280 0.998 10 0 ACAERN CNS(=O)(=O)[C@@H]1CCC[C@@H]1C 669375981 538442524 /nfs/dbraw/zinc/44/25/24/538442524.db2.gz AIEHYNOQKPTVDQ-NKWVEPMBSA-N 0 0 177.269 0.724 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]2CCCC[C@H]21 669375916 538442529 /nfs/dbraw/zinc/44/25/29/538442529.db2.gz YQCVHDYFBJVLLS-BWZBUEFSSA-N 0 0 189.280 0.854 10 0 ACAERN C[C@@H](OC(C)(C)C)[C@H]([NH3+])CC(=O)[O-] 669371902 538442540 /nfs/dbraw/zinc/44/25/40/538442540.db2.gz BDPHJLLFVJWXKQ-RNFRBKRXSA-N 0 0 189.255 0.992 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@@H]2CCCC[C@@H]21 669375915 538442545 /nfs/dbraw/zinc/44/25/45/538442545.db2.gz YQCVHDYFBJVLLS-BIIVOSGPSA-N 0 0 189.280 0.854 10 0 ACAERN CNS(=O)(=O)[C@H]1CC[C@@H](C)C1 669375977 538442550 /nfs/dbraw/zinc/44/25/50/538442550.db2.gz AGUPYCRCLMKZSL-RQJHMYQMSA-N 0 0 177.269 0.724 10 0 ACAERN CCC[C@@H]1COC[C@H]1S(N)(=O)=O 669375830 538442553 /nfs/dbraw/zinc/44/25/53/538442553.db2.gz VZQAYPNXNYOXGW-RNFRBKRXSA-N 0 0 193.268 0.090 10 0 ACAERN C[C@@H](C[C@@H]1CCOC1)S(N)(=O)=O 669375503 538442571 /nfs/dbraw/zinc/44/25/71/538442571.db2.gz MBRYGIKOBLQQKY-BQBZGAKWSA-N 0 0 193.268 0.090 10 0 ACAERN NS(=O)(=O)[C@@H]1CC[C@@H]2CCC[C@@H]21 669375595 538442579 /nfs/dbraw/zinc/44/25/79/538442579.db2.gz OHGYIVNYPLLIJJ-BIIVOSGPSA-N 0 0 189.280 0.854 10 0 ACAERN NS(=O)(=O)[C@@H](C1CCC1)C1CC1 669375549 538442580 /nfs/dbraw/zinc/44/25/80/538442580.db2.gz MZXFTTTUNQDUFF-QMMMGPOBSA-N 0 0 189.280 0.854 10 0 ACAERN CNS(=O)(=O)[C@@H]1CC[C@H](C)C1 669375975 538442581 /nfs/dbraw/zinc/44/25/81/538442581.db2.gz AGUPYCRCLMKZSL-NKWVEPMBSA-N 0 0 177.269 0.724 10 0 ACAERN NS(=O)(=O)[C@@H]1CC[C@H]2CCC[C@@H]21 669375597 538442584 /nfs/dbraw/zinc/44/25/84/538442584.db2.gz OHGYIVNYPLLIJJ-GJMOJQLCSA-N 0 0 189.280 0.854 10 0 ACAERN CNS(=O)(=O)[C@H]1CC[C@H](C)C1 669375974 538442602 /nfs/dbraw/zinc/44/26/02/538442602.db2.gz AGUPYCRCLMKZSL-BQBZGAKWSA-N 0 0 177.269 0.724 10 0 ACAERN NS(=O)(=O)[C@@H]1C[C@H]2CC[C@H](C2)C1 669375229 538442611 /nfs/dbraw/zinc/44/26/11/538442611.db2.gz GTIFPSPNZRVXOF-JIGDXULJSA-N 0 0 189.280 0.854 10 0 ACAERN CNS(=O)(=O)[C@H]1CCOC1(C)C 669376386 538443002 /nfs/dbraw/zinc/44/30/02/538443002.db2.gz QNHZDVKWMOERFA-LURJTMIESA-N 0 0 193.268 0.103 10 0 ACAERN CCC[C@H]1COC[C@@H]1S(N)(=O)=O 669375828 538442664 /nfs/dbraw/zinc/44/26/64/538442664.db2.gz VZQAYPNXNYOXGW-BQBZGAKWSA-N 0 0 193.268 0.090 10 0 ACAERN NS(=O)(=O)[C@H]1C[C@@H]2CCCC[C@@H]21 669375917 538442681 /nfs/dbraw/zinc/44/26/81/538442681.db2.gz YQCVHDYFBJVLLS-FXQIFTODSA-N 0 0 189.280 0.854 10 0 ACAERN CC[C@H]([C@@H]1C[C@H]1C)S(=O)(=O)NC 669376227 538443003 /nfs/dbraw/zinc/44/30/03/538443003.db2.gz KKEAJSTZLSTBGZ-BWZBUEFSSA-N 0 0 191.296 0.970 10 0 ACAERN NS(=O)(=O)[C@@H]1CC[C@@H]2CCC[C@H]21 669375598 538442701 /nfs/dbraw/zinc/44/27/01/538442701.db2.gz OHGYIVNYPLLIJJ-XLPZGREQSA-N 0 0 189.280 0.854 10 0 ACAERN NS(=O)(=O)[C@@H]1CCCC2(CC2)C1 669374786 538442723 /nfs/dbraw/zinc/44/27/23/538442723.db2.gz AGLSNMFKWTWBOX-SSDOTTSWSA-N 0 0 189.280 0.998 10 0 ACAERN NS(=O)(=O)[C@@H]1CC[C@H]2CCC[C@H]21 669375596 538442733 /nfs/dbraw/zinc/44/27/33/538442733.db2.gz OHGYIVNYPLLIJJ-BWZBUEFSSA-N 0 0 189.280 0.854 10 0 ACAERN C[C@@H](C[C@H]1CCOC1)S(N)(=O)=O 669375504 538442734 /nfs/dbraw/zinc/44/27/34/538442734.db2.gz MBRYGIKOBLQQKY-NKWVEPMBSA-N 0 0 193.268 0.090 10 0 ACAERN CNS(=O)(=O)[C@H]1CCCOCC1 669376204 538443006 /nfs/dbraw/zinc/44/30/06/538443006.db2.gz JMIYDEHBBDEFGW-ZETCQYMHSA-N 0 0 193.268 0.105 10 0 ACAERN CNS(=O)(=O)[C@H]1CCC[C@H]1C 669375983 538442740 /nfs/dbraw/zinc/44/27/40/538442740.db2.gz AIEHYNOQKPTVDQ-RQJHMYQMSA-N 0 0 177.269 0.724 10 0 ACAERN NS(=O)(=O)[C@H](C1CCC1)C1CC1 669375548 538442742 /nfs/dbraw/zinc/44/27/42/538442742.db2.gz MZXFTTTUNQDUFF-MRVPVSSYSA-N 0 0 189.280 0.854 10 0 ACAERN CNS(=O)(=O)[C@@H](C)[C@@H]1CCCO1 669376345 538443008 /nfs/dbraw/zinc/44/30/08/538443008.db2.gz PGZHOVIBBYNYGI-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CNS(=O)(=O)[C@@H]1C[C@H](C)O[C@@H]1C 669376448 538442755 /nfs/dbraw/zinc/44/27/55/538442755.db2.gz SSCWISQUITXYGT-RRKCRQDMSA-N 0 0 193.268 0.102 10 0 ACAERN CNS(=O)(=O)[C@H](C)[C@H]1C[C@H]1C 669376500 538442762 /nfs/dbraw/zinc/44/27/62/538442762.db2.gz VWOPHROMSJNHHN-QYNIQEEDSA-N 0 0 177.269 0.580 10 0 ACAERN CNS(=O)(=O)C[C@@H]1CC1(C)C 669376040 538442763 /nfs/dbraw/zinc/44/27/63/538442763.db2.gz COANNKOZKFWBLL-LURJTMIESA-N 0 0 177.269 0.582 10 0 ACAERN CNS(=O)(=O)CC1(C)CC1 669376533 538442765 /nfs/dbraw/zinc/44/27/65/538442765.db2.gz XGGKNILPKOMXBZ-UHFFFAOYSA-N 0 0 163.242 0.336 10 0 ACAERN CNS(=O)(=O)[C@H]1CCO[C@@H](C)C1 669376428 538442766 /nfs/dbraw/zinc/44/27/66/538442766.db2.gz SBORIYPXUIEXHP-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CNS(=O)(=O)[C@H](C)C(C)(C)OC 669376290 538442768 /nfs/dbraw/zinc/44/27/68/538442768.db2.gz MKRYKGAANLZGRN-ZCFIWIBFSA-N 0 0 195.284 0.349 10 0 ACAERN CNS(=O)(=O)C[C@@H]1C[C@H]1C 669376569 538442777 /nfs/dbraw/zinc/44/27/77/538442777.db2.gz YWYIBQPXQAGTQR-RITPCOANSA-N 0 0 163.242 0.192 10 0 ACAERN CNS(=O)(=O)[C@H](C)C1CCC1 669376594 538442782 /nfs/dbraw/zinc/44/27/82/538442782.db2.gz ZHEFKIWIJBSEOK-ZCFIWIBFSA-N 0 0 177.269 0.724 10 0 ACAERN CC[C@@H](C1CC1)S(=O)(=O)NC 669376519 538442785 /nfs/dbraw/zinc/44/27/85/538442785.db2.gz WWKLAWKABHCMEO-ZETCQYMHSA-N 0 0 177.269 0.724 10 0 ACAERN CNS(=O)(=O)[C@@H]1CC[C@H](C)OC1 669376024 538442793 /nfs/dbraw/zinc/44/27/93/538442793.db2.gz CFDHDLLNKLKYSE-NKWVEPMBSA-N 0 0 193.268 0.103 10 0 ACAERN CC[C@@](C)(CS(=O)(=O)NC)OC 669376515 538442795 /nfs/dbraw/zinc/44/27/95/538442795.db2.gz WJMXZKKHTQKTDC-ZETCQYMHSA-N 0 0 195.284 0.351 10 0 ACAERN CNS(=O)(=O)[C@@H]1CC[C@@H](C)OC1 669376025 538442796 /nfs/dbraw/zinc/44/27/96/538442796.db2.gz CFDHDLLNKLKYSE-RNFRBKRXSA-N 0 0 193.268 0.103 10 0 ACAERN O=Cc1nncn1-c1cccnc1 669376652 538442800 /nfs/dbraw/zinc/44/28/00/538442800.db2.gz FMACQTBKPVVRFE-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN CNS(=O)(=O)C[C@@]1(C)C[C@H]1C 669376524 538442802 /nfs/dbraw/zinc/44/28/02/538442802.db2.gz XAVOJZDSPBZASB-RNFRBKRXSA-N 0 0 177.269 0.582 10 0 ACAERN CC[C@H]1C[C@H](S(=O)(=O)NC)CO1 669376485 538442803 /nfs/dbraw/zinc/44/28/03/538442803.db2.gz VHXYUUXPNMRQPE-BQBZGAKWSA-N 0 0 193.268 0.103 10 0 ACAERN CC[C@@H]1C[C@H](S(=O)(=O)NC)CO1 669376488 538442805 /nfs/dbraw/zinc/44/28/05/538442805.db2.gz VHXYUUXPNMRQPE-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN CNS(=O)(=O)[C@H](C)[C@H]1CCCO1 669376347 538442813 /nfs/dbraw/zinc/44/28/13/538442813.db2.gz PGZHOVIBBYNYGI-RNFRBKRXSA-N 0 0 193.268 0.103 10 0 ACAERN CCC[C@@H](CS(=O)(=O)NC)OC 669376223 538442815 /nfs/dbraw/zinc/44/28/15/538442815.db2.gz KGQGNFZXSDHGJK-ZETCQYMHSA-N 0 0 195.284 0.351 10 0 ACAERN CC[C@H](C)[C@@H](C)S(=O)(=O)NC 669376082 538442818 /nfs/dbraw/zinc/44/28/18/538442818.db2.gz FCYUQTKNWBRLHM-NKWVEPMBSA-N 0 0 179.285 0.970 10 0 ACAERN CNS(=O)(=O)C[C@H]1C[C@@H]1C 669376567 538442820 /nfs/dbraw/zinc/44/28/20/538442820.db2.gz YWYIBQPXQAGTQR-NTSWFWBYSA-N 0 0 163.242 0.192 10 0 ACAERN CC[C@H]([C@@H]1C[C@@H]1C)S(=O)(=O)NC 669376229 538442822 /nfs/dbraw/zinc/44/28/22/538442822.db2.gz KKEAJSTZLSTBGZ-XLPZGREQSA-N 0 0 191.296 0.970 10 0 ACAERN CNS(=O)(=O)[C@H]1CC[C@@H](C)OC1 669376026 538442827 /nfs/dbraw/zinc/44/28/27/538442827.db2.gz CFDHDLLNKLKYSE-RQJHMYQMSA-N 0 0 193.268 0.103 10 0 ACAERN CCC[C@H](CS(=O)(=O)NC)OC 669376222 538442829 /nfs/dbraw/zinc/44/28/29/538442829.db2.gz KGQGNFZXSDHGJK-SSDOTTSWSA-N 0 0 195.284 0.351 10 0 ACAERN CNS(=O)(=O)Cc1cccs1 669376532 538443012 /nfs/dbraw/zinc/44/30/12/538443012.db2.gz XFUQPGNENQLPGJ-UHFFFAOYSA-N 0 0 191.277 0.797 10 0 ACAERN CNS(=O)(=O)[C@@H]1C[C@@H](C)O[C@@H]1C 669376446 538442833 /nfs/dbraw/zinc/44/28/33/538442833.db2.gz SSCWISQUITXYGT-FSDSQADBSA-N 0 0 193.268 0.102 10 0 ACAERN CNS(=O)(=O)C[C@@H]1C[C@@H]1C 669376570 538442839 /nfs/dbraw/zinc/44/28/39/538442839.db2.gz YWYIBQPXQAGTQR-WDSKDSINSA-N 0 0 163.242 0.192 10 0 ACAERN CNS(=O)(=O)[C@H](C)[C@H]1CC1(C)C 669376293 538442840 /nfs/dbraw/zinc/44/28/40/538442840.db2.gz MQANDEJOPHCPLB-RNFRBKRXSA-N 0 0 191.296 0.970 10 0 ACAERN CNS(=O)(=O)[C@@H]1CCC[C@@H]1OC 669376206 538442854 /nfs/dbraw/zinc/44/28/54/538442854.db2.gz JMXYQSBYJRHCFU-NKWVEPMBSA-N 0 0 193.268 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/nfs/dbraw/zinc/44/31/95/538443195.db2.gz VFJVTRVHKBAXFX-UHFFFAOYSA-N 0 0 189.236 0.637 10 0 ACAERN CNS(=O)(=O)Cc1ccoc1 669376282 538443176 /nfs/dbraw/zinc/44/31/76/538443176.db2.gz MGOUTTPTGDITED-UHFFFAOYSA-N 0 0 175.209 0.329 10 0 ACAERN CNS(=O)(=O)CC1(C(C)C)CC1 669376588 538443178 /nfs/dbraw/zinc/44/31/78/538443178.db2.gz ZEDWOHVFPCTFLN-UHFFFAOYSA-N 0 0 191.296 0.972 10 0 ACAERN CC[C@@H](C)[C@@H](C)S(=O)(=O)NC 669376083 538443181 /nfs/dbraw/zinc/44/31/81/538443181.db2.gz FCYUQTKNWBRLHM-RNFRBKRXSA-N 0 0 179.285 0.970 10 0 ACAERN CNS(=O)(=O)C[C@]1(C)CC1(C)C 669376238 538443186 /nfs/dbraw/zinc/44/31/86/538443186.db2.gz LENCUBQUOKUFOX-QMMMGPOBSA-N 0 0 191.296 0.972 10 0 ACAERN CNS(=O)(=O)[C@@H]1C[C@H](C)[C@@H]1C 669376411 538443191 /nfs/dbraw/zinc/44/31/91/538443191.db2.gz RJSGGXILZKNJNB-LYFYHCNISA-N 0 0 177.269 0.580 10 0 ACAERN CNS(=O)(=O)[C@@H]1CCOC1(C)C 669376387 538443192 /nfs/dbraw/zinc/44/31/92/538443192.db2.gz QNHZDVKWMOERFA-ZCFIWIBFSA-N 0 0 193.268 0.103 10 0 ACAERN CNS(=O)(=O)C[C@H]1CC[C@@H](C)O1 669376331 538443193 /nfs/dbraw/zinc/44/31/93/538443193.db2.gz OFVZNAJFMBEYQH-RNFRBKRXSA-N 0 0 193.268 0.103 10 0 ACAERN CC[C@H]([C@H]1C[C@H]1C)S(=O)(=O)NC 669376228 538443194 /nfs/dbraw/zinc/44/31/94/538443194.db2.gz KKEAJSTZLSTBGZ-GJMOJQLCSA-N 0 0 191.296 0.970 10 0 ACAERN CNS(=O)(=O)C[C@]1(C)C[C@@H]1C 669376522 538443199 /nfs/dbraw/zinc/44/31/99/538443199.db2.gz XAVOJZDSPBZASB-BQBZGAKWSA-N 0 0 177.269 0.582 10 0 ACAERN CNS(=O)(=O)[C@H]1CCC1(C)C 669376170 538443215 /nfs/dbraw/zinc/44/32/15/538443215.db2.gz IFFDZAIQXNQADD-LURJTMIESA-N 0 0 177.269 0.724 10 0 ACAERN CNS(=O)(=O)[C@@H]1C[C@H](C)O[C@H]1C 669376447 538443220 /nfs/dbraw/zinc/44/32/20/538443220.db2.gz SSCWISQUITXYGT-LYFYHCNISA-N 0 0 193.268 0.102 10 0 ACAERN CNS(=O)(=O)[C@H](C)c1ccn[nH]1 669376419 538443222 /nfs/dbraw/zinc/44/32/22/538443222.db2.gz RTJFVXPMMCHLPY-RXMQYKEDSA-N 0 0 189.240 0.020 10 0 ACAERN CNS(=O)(=O)C[C@H]1CC1(C)C 669376041 538443224 /nfs/dbraw/zinc/44/32/24/538443224.db2.gz COANNKOZKFWBLL-ZCFIWIBFSA-N 0 0 177.269 0.582 10 0 ACAERN CCOC1CC(S(=O)(=O)NC)C1 669376220 538443226 /nfs/dbraw/zinc/44/32/26/538443226.db2.gz KEFYEACYXKJYRI-UHFFFAOYSA-N 0 0 193.268 0.103 10 0 ACAERN CNS(=O)(=O)[C@@H](C)C1(C)CC1 669376350 538443227 /nfs/dbraw/zinc/44/32/27/538443227.db2.gz PLZDVEIQYIHCEE-LURJTMIESA-N 0 0 177.269 0.724 10 0 ACAERN COC(=O)COc1ccsn1 669377005 538443506 /nfs/dbraw/zinc/44/35/06/538443506.db2.gz DGXANAUSCREHAR-UHFFFAOYSA-N 0 0 173.193 0.695 10 0 ACAERN C[C@@H]1CC(C[NH3+])(C(=O)[O-])C[C@@H](C)O1 669377484 538443813 /nfs/dbraw/zinc/44/38/13/538443813.db2.gz REDYSEWSKBAKNK-RNFRBKRXSA-N 0 0 187.239 0.604 10 0 ACAERN C[C@H]1CC(C[NH3+])(C(=O)[O-])C[C@H](C)O1 669377483 538444064 /nfs/dbraw/zinc/44/40/64/538444064.db2.gz REDYSEWSKBAKNK-BQBZGAKWSA-N 0 0 187.239 0.604 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@]1(C[NH3+])C(=O)[O-] 669378124 538444298 /nfs/dbraw/zinc/44/42/98/538444298.db2.gz YSBBSVMVJKQIAT-CHKWXVPMSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1C[C@@](C[NH3+])(C(=O)[O-])[C@@H](C)O1 669378126 538444367 /nfs/dbraw/zinc/44/43/67/538444367.db2.gz YSBBSVMVJKQIAT-JKMUOGBPSA-N 0 0 173.212 0.213 10 0 ACAERN CCC(=O)NC[C@@H](N)C(F)(F)F 669379739 538444916 /nfs/dbraw/zinc/44/49/16/538444916.db2.gz AQWWDBCQHCRDMQ-SCSAIBSYSA-N 0 0 184.161 0.402 10 0 ACAERN O=c1cnc(-c2nccs2)c[nH]1 669378793 538444918 /nfs/dbraw/zinc/44/49/18/538444918.db2.gz NUCUOVDZZDCABA-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN C[C@@H]1C[C@](C[NH3+])(C(=O)[O-])[C@@H](C)O1 669378123 538444598 /nfs/dbraw/zinc/44/45/98/538444598.db2.gz YSBBSVMVJKQIAT-ATRFCDNQSA-N 0 0 173.212 0.213 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@]1(C[NH3+])C(=O)[O-] 669378125 538444721 /nfs/dbraw/zinc/44/47/21/538444721.db2.gz YSBBSVMVJKQIAT-GKROBHDKSA-N 0 0 173.212 0.213 10 0 ACAERN CC(=O)Nc1cnn2c1NCCC2 669379605 538444763 /nfs/dbraw/zinc/44/47/63/538444763.db2.gz FXZXVWQNSCBBPT-UHFFFAOYSA-N 0 0 180.211 0.657 10 0 ACAERN CC(=O)N1CCNCc2cccnc21 669378748 538444906 /nfs/dbraw/zinc/44/49/06/538444906.db2.gz LBRIVABOFMAOTF-UHFFFAOYSA-N 0 0 191.234 0.538 10 0 ACAERN CCn1ncnc1-c1c[nH]c(=O)cn1 669378778 538444831 /nfs/dbraw/zinc/44/48/31/538444831.db2.gz MXAKJLXXEODAJT-UHFFFAOYSA-N 0 0 191.194 0.048 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H](CN2CCC2)C1 669379190 538444870 /nfs/dbraw/zinc/44/48/70/538444870.db2.gz WMRWIPJJZNRBMG-RKDXNWHRSA-N 0 0 198.266 0.002 10 0 ACAERN COC(=O)[C@H]1COC2(CCC2)N1 669379308 538444893 /nfs/dbraw/zinc/44/48/93/538444893.db2.gz BNZYSUDUUXYNAO-ZCFIWIBFSA-N 0 0 171.196 0.028 10 0 ACAERN COC(=O)[C@@H]1COC2(CCC2)N1 669379307 538444899 /nfs/dbraw/zinc/44/48/99/538444899.db2.gz BNZYSUDUUXYNAO-LURJTMIESA-N 0 0 171.196 0.028 10 0 ACAERN O=c1cnc(-c2ncccn2)c[nH]1 669378809 538444900 /nfs/dbraw/zinc/44/49/00/538444900.db2.gz ODJGWNVNVUMQFI-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN NS(=O)(=O)CC[C@@H]1C[C@H]1C1CC1 669379656 538444992 /nfs/dbraw/zinc/44/49/92/538444992.db2.gz HJNIINSLXWIMGD-SFYZADRCSA-N 0 0 189.280 0.711 10 0 ACAERN CCCc1cnn2c1C(=O)NCC2 669378526 538445046 /nfs/dbraw/zinc/44/50/46/538445046.db2.gz FDTYFCGRJIDKGN-UHFFFAOYSA-N 0 0 179.223 0.579 10 0 ACAERN CCn1ccnc1-c1c[nH]c(=O)cn1 669379015 538445050 /nfs/dbraw/zinc/44/50/50/538445050.db2.gz SGRLZZAJEQALHN-UHFFFAOYSA-N 0 0 190.206 0.653 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](CN2CCC2)C1 669379187 538445052 /nfs/dbraw/zinc/44/50/52/538445052.db2.gz WMRWIPJJZNRBMG-BDAKNGLRSA-N 0 0 198.266 0.002 10 0 ACAERN CCC(=O)NC[C@H](N)C(F)(F)F 669379738 538445059 /nfs/dbraw/zinc/44/50/59/538445059.db2.gz AQWWDBCQHCRDMQ-BYPYZUCNSA-N 0 0 184.161 0.402 10 0 ACAERN Cc1cnc(-c2c[nH]c(=O)cn2)nc1 669378349 538445073 /nfs/dbraw/zinc/44/50/73/538445073.db2.gz ATECBOQLKXYOFJ-UHFFFAOYSA-N 0 0 188.190 0.535 10 0 ACAERN O=c1cnc(-c2cccnn2)c[nH]1 669378371 538445094 /nfs/dbraw/zinc/44/50/94/538445094.db2.gz BRQMCHKICFILSJ-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](CN2CCC2)C1 669379188 538445122 /nfs/dbraw/zinc/44/51/22/538445122.db2.gz WMRWIPJJZNRBMG-DTWKUNHWSA-N 0 0 198.266 0.002 10 0 ACAERN Cc1coc(-c2c[nH]c(=O)cn2)n1 669378777 538445150 /nfs/dbraw/zinc/44/51/50/538445150.db2.gz MUZOXJXNXFPPKF-UHFFFAOYSA-N 0 0 177.163 0.733 10 0 ACAERN Cc1ccnc(-c2c[nH]c(=O)cn2)n1 669379144 538445172 /nfs/dbraw/zinc/44/51/72/538445172.db2.gz UHUFDDJFISEHSJ-UHFFFAOYSA-N 0 0 188.190 0.535 10 0 ACAERN O=c1cnc(-c2cnccn2)c[nH]1 669379172 538445328 /nfs/dbraw/zinc/44/53/28/538445328.db2.gz VLENZWGGLPSRRU-UHFFFAOYSA-N 0 0 174.163 0.227 10 0 ACAERN C[C@@H](CO)NC(=O)OC1CC1 669381784 538445488 /nfs/dbraw/zinc/44/54/88/538445488.db2.gz VHWXNAVHEMSKSQ-YFKPBYRVSA-N 0 0 159.185 0.256 10 0 ACAERN COC(=O)[C@H]1O[C@@]1(C)c1cnn(C)c1 669382251 538445524 /nfs/dbraw/zinc/44/55/24/538445524.db2.gz CFQXACUMFUTNLJ-APPZFPTMSA-N 0 0 196.206 0.207 10 0 ACAERN CC[C@]1(C(=O)OC)OC12COC2 669384124 538446891 /nfs/dbraw/zinc/44/68/91/538446891.db2.gz ODUYJGVRIPSHLO-MRVPVSSYSA-N 0 0 172.180 0.107 10 0 ACAERN COC(=O)[C@@H]1O[C@]12CC[C@@H]2OC 669382501 538445654 /nfs/dbraw/zinc/44/56/54/538445654.db2.gz BGCVVRFOACXYHD-HAFWLYHUSA-N 0 0 172.180 0.106 10 0 ACAERN O=C1CC[C@@H]1CCN1CCOCC1 669381822 538445609 /nfs/dbraw/zinc/44/56/09/538445609.db2.gz WWQQBPILFGDPSE-SECBINFHSA-N 0 0 183.251 0.688 10 0 ACAERN CC(C)(C)c1cn([C@H]2CNOC2)nn1 669381804 538445616 /nfs/dbraw/zinc/44/56/16/538445616.db2.gz WDAVTSNZRLTGQZ-ZETCQYMHSA-N 0 0 196.254 0.652 10 0 ACAERN COC(=O)[C@@H]1O[C@@]12CCC[C@H]2OC 669382383 538445617 /nfs/dbraw/zinc/44/56/17/538445617.db2.gz HDLBVXIERFUTDI-BKPPORCPSA-N 0 0 186.207 0.496 10 0 ACAERN OCC1(F)C(F)(F)C1(F)F 669381656 538445624 /nfs/dbraw/zinc/44/56/24/538445624.db2.gz QLLDVSQLVUARLS-UHFFFAOYSA-N 0 0 162.057 0.971 10 0 ACAERN CCN1CCN(C(=O)OC2CC2)CC1 669381602 538445637 /nfs/dbraw/zinc/44/56/37/538445637.db2.gz OYGREMSIRVTZEG-UHFFFAOYSA-N 0 0 198.266 0.923 10 0 ACAERN COC(=O)[C@H]1O[C@]1(C)c1cn(C)cn1 669382166 538445569 /nfs/dbraw/zinc/44/55/69/538445569.db2.gz APRZCTKGMJKFGL-VXNVDRBHSA-N 0 0 196.206 0.207 10 0 ACAERN COC(=O)[C@@H]1O[C@]12CC[C@H]2OC 669382497 538445571 /nfs/dbraw/zinc/44/55/71/538445571.db2.gz BGCVVRFOACXYHD-CHKWXVPMSA-N 0 0 172.180 0.106 10 0 ACAERN C[C@H](CO)NC(=O)OC1CC1 669381783 538445576 /nfs/dbraw/zinc/44/55/76/538445576.db2.gz VHWXNAVHEMSKSQ-RXMQYKEDSA-N 0 0 159.185 0.256 10 0 ACAERN C[C@@H]1C[C@H](C(=O)[O-])[C@@H]2CCC[N@@H+]21 669382023 538445749 /nfs/dbraw/zinc/44/57/49/538445749.db2.gz DZDBLQABBYLVBU-CSMHCCOUSA-N 0 0 169.224 0.944 10 0 ACAERN COC(=O)[C@@H]1O[C@]1(C)c1cnn(C)c1 669382253 538445753 /nfs/dbraw/zinc/44/57/53/538445753.db2.gz CFQXACUMFUTNLJ-IONNQARKSA-N 0 0 196.206 0.207 10 0 ACAERN COC(=O)CNC(=O)OC1CC1 669381807 538445757 /nfs/dbraw/zinc/44/57/57/538445757.db2.gz WJTOJFLVUDFDNM-UHFFFAOYSA-N 0 0 173.168 0.048 10 0 ACAERN CC[C@]1(C(=O)OC)O[C@]12CCOC2 669382570 538446504 /nfs/dbraw/zinc/44/65/04/538446504.db2.gz BOBIRSNJTWRRPC-DTWKUNHWSA-N 0 0 186.207 0.498 10 0 ACAERN COC(=O)[C@@H]1O[C@]1(C)c1cn(C)cn1 669382165 538445776 /nfs/dbraw/zinc/44/57/76/538445776.db2.gz APRZCTKGMJKFGL-IONNQARKSA-N 0 0 196.206 0.207 10 0 ACAERN CN1CCN(C(=O)OC2CC2)CC1 669381592 538445779 /nfs/dbraw/zinc/44/57/79/538445779.db2.gz OPEKZMRCEASKRM-UHFFFAOYSA-N 0 0 184.239 0.533 10 0 ACAERN COC(=O)[C@@H]1O[C@@]12CC[C@@H]2OC 669382503 538445790 /nfs/dbraw/zinc/44/57/90/538445790.db2.gz BGCVVRFOACXYHD-VMHSAVOQSA-N 0 0 172.180 0.106 10 0 ACAERN COC(=O)[C@H]1O[C@]1(C)c1cnn(C)c1 669382254 538445794 /nfs/dbraw/zinc/44/57/94/538445794.db2.gz CFQXACUMFUTNLJ-VXNVDRBHSA-N 0 0 196.206 0.207 10 0 ACAERN NNc1cnc(-c2cccnc2)cn1 669382637 538446665 /nfs/dbraw/zinc/44/66/65/538446665.db2.gz HFMZHLWLICCTLZ-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN COC(=O)[C@@H]1O[C@@]1(C)c1cnn(C)c1 669382252 538445836 /nfs/dbraw/zinc/44/58/36/538445836.db2.gz CFQXACUMFUTNLJ-CBAPKCEASA-N 0 0 196.206 0.207 10 0 ACAERN COC(=O)[C@H]1O[C@@]1(C)c1cn(C)cn1 669382163 538445910 /nfs/dbraw/zinc/44/59/10/538445910.db2.gz APRZCTKGMJKFGL-APPZFPTMSA-N 0 0 196.206 0.207 10 0 ACAERN C[C@@H]1C[C@H](C(=O)[O-])[C@H]2CCC[N@H+]12 669382024 538445922 /nfs/dbraw/zinc/44/59/22/538445922.db2.gz DZDBLQABBYLVBU-GJMOJQLCSA-N 0 0 169.224 0.944 10 0 ACAERN CCNCC(F)(F)[C@@H]1COCCN1 669382498 538445950 /nfs/dbraw/zinc/44/59/50/538445950.db2.gz LTYGJFYXTFIWGN-ZETCQYMHSA-N 0 0 194.225 0.220 10 0 ACAERN COC(=O)[C@@H]1O[C@]12CCC[C@@H]2OC 669382389 538445958 /nfs/dbraw/zinc/44/59/58/538445958.db2.gz HDLBVXIERFUTDI-ZKWXMUAHSA-N 0 0 186.207 0.496 10 0 ACAERN COC(=O)[C@@H]1O[C@@]12CCC[C@@H]2OC 669382378 538445971 /nfs/dbraw/zinc/44/59/71/538445971.db2.gz HDLBVXIERFUTDI-ACLDMZEESA-N 0 0 186.207 0.496 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])[C@H]2CCC[N@H+]12 669382020 538445973 /nfs/dbraw/zinc/44/59/73/538445973.db2.gz DZDBLQABBYLVBU-BWZBUEFSSA-N 0 0 169.224 0.944 10 0 ACAERN COC(=O)[C@@H]1O[C@@]12CC[C@H]2OC 669382499 538446000 /nfs/dbraw/zinc/44/60/00/538446000.db2.gz BGCVVRFOACXYHD-GKROBHDKSA-N 0 0 172.180 0.106 10 0 ACAERN COC(=O)[C@@H]1O[C@]12CCC[C@H]2OC 669382386 538446012 /nfs/dbraw/zinc/44/60/12/538446012.db2.gz HDLBVXIERFUTDI-FJXKBIBVSA-N 0 0 186.207 0.496 10 0 ACAERN COC(=O)[C@@H]1O[C@@]1(C)c1cn(C)cn1 669382164 538446013 /nfs/dbraw/zinc/44/60/13/538446013.db2.gz APRZCTKGMJKFGL-CBAPKCEASA-N 0 0 196.206 0.207 10 0 ACAERN CC[C@]1(C(=O)OC)O[C@@]12CCOC2 669382572 538446672 /nfs/dbraw/zinc/44/66/72/538446672.db2.gz BOBIRSNJTWRRPC-RKDXNWHRSA-N 0 0 186.207 0.498 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])[C@@H]2CCC[N@@H+]21 669382026 538446028 /nfs/dbraw/zinc/44/60/28/538446028.db2.gz DZDBLQABBYLVBU-PRJMDXOYSA-N 0 0 169.224 0.944 10 0 ACAERN CC[C@@H]1C[C@]2(CO1)O[C@H]2C(=O)OC 669382579 538446399 /nfs/dbraw/zinc/44/63/99/538446399.db2.gz BURBCRRQVDVOCU-BKPPORCPSA-N 0 0 186.207 0.496 10 0 ACAERN c1c(C2CC2)nnn1[C@H]1CNOC1 669381867 538446088 /nfs/dbraw/zinc/44/60/88/538446088.db2.gz YPFPKVPXFLSSMG-ZETCQYMHSA-N 0 0 180.211 0.231 10 0 ACAERN NNc1cnc(C2CC2)cn1 669382537 538446094 /nfs/dbraw/zinc/44/60/94/538446094.db2.gz BMQATLNRQYZHID-UHFFFAOYSA-N 0 0 150.185 0.640 10 0 ACAERN CCNCC(F)(F)[C@H]1COCCN1 669382496 538446100 /nfs/dbraw/zinc/44/61/00/538446100.db2.gz LTYGJFYXTFIWGN-SSDOTTSWSA-N 0 0 194.225 0.220 10 0 ACAERN NNc1cnc(-c2ccccn2)cn1 669382991 538446677 /nfs/dbraw/zinc/44/66/77/538446677.db2.gz QKEOLMUWNWRTMI-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Nc1c[nH+]c(N2CCC(=O)C2)cc1N 669382675 538446274 /nfs/dbraw/zinc/44/62/74/538446274.db2.gz MJTCYMAPBZJSNR-UHFFFAOYSA-N 0 0 192.222 0.025 10 0 ACAERN CC[C@@]1(C(=O)OC)O[C@]12CCOC2 669382571 538446334 /nfs/dbraw/zinc/44/63/34/538446334.db2.gz BOBIRSNJTWRRPC-IUCAKERBSA-N 0 0 186.207 0.498 10 0 ACAERN CCc1nc([C@@H]2CC[NH2+]C2)cc(=O)[nH]1 669382868 538446431 /nfs/dbraw/zinc/44/64/31/538446431.db2.gz MZUIWVSPCXQNIN-SSDOTTSWSA-N 0 0 193.250 0.822 10 0 ACAERN CC[C@@H]1C[C@]2(CO1)O[C@@H]2C(=O)OC 669382581 538446439 /nfs/dbraw/zinc/44/64/39/538446439.db2.gz BURBCRRQVDVOCU-ZXFLCMHBSA-N 0 0 186.207 0.496 10 0 ACAERN CCc1nc([C@H]2CC[NH2+]C2)cc(=O)[nH]1 669382869 538446466 /nfs/dbraw/zinc/44/64/66/538446466.db2.gz MZUIWVSPCXQNIN-ZETCQYMHSA-N 0 0 193.250 0.822 10 0 ACAERN CC[C@@H]1C[C@@]2(CO1)O[C@H]2C(=O)OC 669382580 538446492 /nfs/dbraw/zinc/44/64/92/538446492.db2.gz BURBCRRQVDVOCU-FJXKBIBVSA-N 0 0 186.207 0.496 10 0 ACAERN COC(=O)[C@@H]1OC12CC(SC)C2 669383507 538446531 /nfs/dbraw/zinc/44/65/31/538446531.db2.gz SCKUCDZUXJYWOI-PIJYJLRNSA-N 0 0 188.248 0.822 10 0 ACAERN COC(=O)[C@H]1OC12CC(SC)C2 669383498 538446541 /nfs/dbraw/zinc/44/65/41/538446541.db2.gz SCKUCDZUXJYWOI-NAJVVJGSSA-N 0 0 188.248 0.822 10 0 ACAERN CC[C@@H]1C[C@@]2(CO1)O[C@@H]2C(=O)OC 669382578 538446545 /nfs/dbraw/zinc/44/65/45/538446545.db2.gz BURBCRRQVDVOCU-BHNWBGBOSA-N 0 0 186.207 0.496 10 0 ACAERN CCc1cn2cnc(N)cc2n1 669383726 538446684 /nfs/dbraw/zinc/44/66/84/538446684.db2.gz XOPKIRIHJVUTLG-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN CC[C@@]1(C(=O)OC)O[C@@]12CCOC2 669382567 538446687 /nfs/dbraw/zinc/44/66/87/538446687.db2.gz BOBIRSNJTWRRPC-BDAKNGLRSA-N 0 0 186.207 0.498 10 0 ACAERN CCOC(=O)[C@@]1(CC)OC12COC2 669384092 538446770 /nfs/dbraw/zinc/44/67/70/538446770.db2.gz NOYHIPKYKZJBCY-SECBINFHSA-N 0 0 186.207 0.498 10 0 ACAERN COC(=O)[C@@H]1O[C@]12CO[C@@H](C1CC1)C2 669383958 538446778 /nfs/dbraw/zinc/44/67/78/538446778.db2.gz MAMLCXCJVHHIHM-KHQFGBGNSA-N 0 0 198.218 0.496 10 0 ACAERN CCOC(=O)[C@@H]1O[C@]12COC[C@@H]2C 669384428 538446781 /nfs/dbraw/zinc/44/67/81/538446781.db2.gz VSDPWXFLJZNHBB-ZKWXMUAHSA-N 0 0 186.207 0.353 10 0 ACAERN CCOC(=O)[C@@H]1O[C@@]12CC[C@@H]2OC 669384152 538446791 /nfs/dbraw/zinc/44/67/91/538446791.db2.gz PCWGFCFMMOAZDE-ACLDMZEESA-N 0 0 186.207 0.496 10 0 ACAERN CC(=O)N1CC[C@]2(CO)CCC[C@@H]12 669384340 538446805 /nfs/dbraw/zinc/44/68/05/538446805.db2.gz UABXNTTYEISHFT-ZJUUUORDSA-N 0 0 183.251 0.770 10 0 ACAERN COC(=O)[C@]1(C)O[C@@]12CC[C@@H]2OC 669384289 538446817 /nfs/dbraw/zinc/44/68/17/538446817.db2.gz RTNKBTLNFDPLKZ-CNUIFLNQSA-N 0 0 186.207 0.496 10 0 ACAERN CCOC(=O)[C@@H]1O[C@]12CC[C@@H]2OC 669384155 538446827 /nfs/dbraw/zinc/44/68/27/538446827.db2.gz PCWGFCFMMOAZDE-ZKWXMUAHSA-N 0 0 186.207 0.496 10 0 ACAERN COC(=O)[C@]1(C(C)C)OC12COC2 669384087 538446853 /nfs/dbraw/zinc/44/68/53/538446853.db2.gz NNHPOMHCFDHTIW-VIFPVBQESA-N 0 0 186.207 0.353 10 0 ACAERN Nc1cc2nc(C=O)cn2cn1 669383882 538446856 /nfs/dbraw/zinc/44/68/56/538446856.db2.gz ZTUADUJMULKCAZ-UHFFFAOYSA-N 0 0 162.152 0.124 10 0 ACAERN COC(=O)[C@@]1(C(C)C)OC12COC2 669384086 538446882 /nfs/dbraw/zinc/44/68/82/538446882.db2.gz NNHPOMHCFDHTIW-SECBINFHSA-N 0 0 186.207 0.353 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]2OCC[C@@H]2N1 669384807 538446885 /nfs/dbraw/zinc/44/68/85/538446885.db2.gz GZPULBMCTUFXNQ-FXQIFTODSA-N 0 0 185.223 0.069 10 0 ACAERN CC[C@@H]1COC[C@]12O[C@@H]2C(=O)OC 669384194 538446925 /nfs/dbraw/zinc/44/69/25/538446925.db2.gz QAQOOVYPLWYRNM-BHNWBGBOSA-N 0 0 186.207 0.353 10 0 ACAERN CCOC(=O)[C@@H]1O[C@@]12COC[C@H]2C 669384426 538446917 /nfs/dbraw/zinc/44/69/17/538446917.db2.gz VSDPWXFLJZNHBB-BKPPORCPSA-N 0 0 186.207 0.353 10 0 ACAERN CC[C@@H]1COC[C@]12O[C@H]2C(=O)OC 669384196 538446918 /nfs/dbraw/zinc/44/69/18/538446918.db2.gz QAQOOVYPLWYRNM-FJXKBIBVSA-N 0 0 186.207 0.353 10 0 ACAERN CCOC(=O)[C@@H]1O[C@@]12CC[C@H]2OC 669384153 538446946 /nfs/dbraw/zinc/44/69/46/538446946.db2.gz PCWGFCFMMOAZDE-BKPPORCPSA-N 0 0 186.207 0.496 10 0 ACAERN COC(=O)[C@@H]1O[C@]12CO[C@H](C1CC1)C2 669383967 538446948 /nfs/dbraw/zinc/44/69/48/538446948.db2.gz MAMLCXCJVHHIHM-OYNCUSHFSA-N 0 0 198.218 0.496 10 0 ACAERN CC[C@@H]1COC[C@@]12O[C@@H]2C(=O)OC 669384197 538447005 /nfs/dbraw/zinc/44/70/05/538447005.db2.gz QAQOOVYPLWYRNM-ZXFLCMHBSA-N 0 0 186.207 0.353 10 0 ACAERN COC(=O)[C@@H]1O[C@@]12CO[C@@H](C1CC1)C2 669383971 538447009 /nfs/dbraw/zinc/44/70/09/538447009.db2.gz MAMLCXCJVHHIHM-WEDXCCLWSA-N 0 0 198.218 0.496 10 0 ACAERN CCOC(=O)[C@H]1C[C@@H]2OCC[C@@H]2N1 669384808 538447014 /nfs/dbraw/zinc/44/70/14/538447014.db2.gz GZPULBMCTUFXNQ-RNJXMRFFSA-N 0 0 185.223 0.069 10 0 ACAERN COC(=O)[C@@H]1O[C@@]12CO[C@H](C1CC1)C2 669383965 538447018 /nfs/dbraw/zinc/44/70/18/538447018.db2.gz MAMLCXCJVHHIHM-NRPADANISA-N 0 0 198.218 0.496 10 0 ACAERN CCOC(=O)[C@@H]1O[C@]12CC[C@H]2OC 669384154 538447026 /nfs/dbraw/zinc/44/70/26/538447026.db2.gz PCWGFCFMMOAZDE-FJXKBIBVSA-N 0 0 186.207 0.496 10 0 ACAERN CCOC(=O)[C@@H]1O[C@@]12COC[C@@H]2C 669384425 538447031 /nfs/dbraw/zinc/44/70/31/538447031.db2.gz VSDPWXFLJZNHBB-ACLDMZEESA-N 0 0 186.207 0.353 10 0 ACAERN Nc1nc(N2CCC2)nc2nc[nH]c12 669385091 538447040 /nfs/dbraw/zinc/44/70/40/538447040.db2.gz XGDQGTRPHLLTSH-UHFFFAOYSA-N 0 0 190.210 0.097 10 0 ACAERN CC[C@@H]1COC[C@@]12O[C@H]2C(=O)OC 669384195 538447041 /nfs/dbraw/zinc/44/70/41/538447041.db2.gz QAQOOVYPLWYRNM-BKPPORCPSA-N 0 0 186.207 0.353 10 0 ACAERN COC(=O)[C@]1(C)O[C@]12CC[C@H]2OC 669384291 538447071 /nfs/dbraw/zinc/44/70/71/538447071.db2.gz RTNKBTLNFDPLKZ-YEPSODPASA-N 0 0 186.207 0.496 10 0 ACAERN CC(=O)N1CC[C@@]2(CO)CCC[C@H]12 669384339 538447105 /nfs/dbraw/zinc/44/71/05/538447105.db2.gz UABXNTTYEISHFT-VHSXEESVSA-N 0 0 183.251 0.770 10 0 ACAERN CCN(C)c1nc(N)c2[nH]cnc2n1 669384942 538447126 /nfs/dbraw/zinc/44/71/26/538447126.db2.gz OUSNXHUEDUHWPB-UHFFFAOYSA-N 0 0 192.226 0.343 10 0 ACAERN CC[C@@]1(C(=O)OC)OC12COC2 669384125 538447156 /nfs/dbraw/zinc/44/71/56/538447156.db2.gz ODUYJGVRIPSHLO-QMMMGPOBSA-N 0 0 172.180 0.107 10 0 ACAERN COC(=O)[C@]1(C)O[C@@]12CC[C@H]2OC 669384288 538447177 /nfs/dbraw/zinc/44/71/77/538447177.db2.gz RTNKBTLNFDPLKZ-BWVDBABLSA-N 0 0 186.207 0.496 10 0 ACAERN CC(=O)N1CCC(O)(C2CC2)CC1 669384751 538447189 /nfs/dbraw/zinc/44/71/89/538447189.db2.gz DGXQIQXNMPESTB-UHFFFAOYSA-N 0 0 183.251 0.770 10 0 ACAERN CCOC(=O)[C@@H]1O[C@]12COC[C@H]2C 669384427 538447204 /nfs/dbraw/zinc/44/72/04/538447204.db2.gz VSDPWXFLJZNHBB-FJXKBIBVSA-N 0 0 186.207 0.353 10 0 ACAERN COC(=O)[C@]1(C)O[C@]12CC[C@@H]2OC 669384290 538447213 /nfs/dbraw/zinc/44/72/13/538447213.db2.gz RTNKBTLNFDPLKZ-XVYDVKMFSA-N 0 0 186.207 0.496 10 0 ACAERN CC(=O)N1CC[C@]2(CO)CCC[C@H]12 669384338 538447215 /nfs/dbraw/zinc/44/72/15/538447215.db2.gz UABXNTTYEISHFT-UWVGGRQHSA-N 0 0 183.251 0.770 10 0 ACAERN [NH3+][C@@H]1C[C@@H]2C[C@]2(C(=O)[O-])C1 675051376 538447372 /nfs/dbraw/zinc/44/73/72/538447372.db2.gz RGJTZVOPFAIPNJ-XAHCXIQSSA-N 0 0 141.170 0.198 10 0 ACAERN O=S1(=O)CC[C@H]2C[C@H]21 675051045 538447448 /nfs/dbraw/zinc/44/74/48/538447448.db2.gz HHSNQWVRSMBZGX-CRCLSJGQSA-N 0 0 132.184 0.193 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H]2OCC[C@H]2N1 675038130 538447711 /nfs/dbraw/zinc/44/77/11/538447711.db2.gz GZPULBMCTUFXNQ-CSMHCCOUSA-N 0 0 185.223 0.069 10 0 ACAERN Cc1coc(C[NH3+])c1C(=O)[O-] 675051363 538447569 /nfs/dbraw/zinc/44/75/69/538447569.db2.gz HTUXIFGXSQOSFX-UHFFFAOYSA-N 0 0 155.153 0.745 10 0 ACAERN O=C1CC2(CCC2)[C@H](O)CN1 675050623 538447589 /nfs/dbraw/zinc/44/75/89/538447589.db2.gz DPNZSGNWJTVNRK-ZCFIWIBFSA-N 0 0 155.197 0.038 10 0 ACAERN O=C1CC2(CCC2)[C@@H](O)CN1 675050622 538447635 /nfs/dbraw/zinc/44/76/35/538447635.db2.gz DPNZSGNWJTVNRK-LURJTMIESA-N 0 0 155.197 0.038 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]2OCC[C@@H]2N1 675038129 538447659 /nfs/dbraw/zinc/44/76/59/538447659.db2.gz GZPULBMCTUFXNQ-BIIVOSGPSA-N 0 0 185.223 0.069 10 0 ACAERN COc1nc(C(N)=O)sc1C 675050183 538447775 /nfs/dbraw/zinc/44/77/75/538447775.db2.gz IUWGAXFBIMFALJ-UHFFFAOYSA-N 0 0 172.209 0.559 10 0 ACAERN FC(F)n1nccn1 675050304 538447777 /nfs/dbraw/zinc/44/77/77/538447777.db2.gz OYAYUWMZTQIGRV-UHFFFAOYSA-N 0 0 119.074 0.673 10 0 ACAERN O=C1CCOC12CCOCC2 675050630 538447787 /nfs/dbraw/zinc/44/77/87/538447787.db2.gz FLXUUHNEGZJDAC-UHFFFAOYSA-N 0 0 156.181 0.525 10 0 ACAERN CCOC(=O)[C@@H]1C[C@H]2OCC[C@H]2N1 675038131 538447864 /nfs/dbraw/zinc/44/78/64/538447864.db2.gz GZPULBMCTUFXNQ-GJMOJQLCSA-N 0 0 185.223 0.069 10 0 ACAERN CCc1ccoc1S(=O)(=O)NC 675053527 538447920 /nfs/dbraw/zinc/44/79/20/538447920.db2.gz IBCYDIYLAIONEX-UHFFFAOYSA-N 0 0 189.236 0.750 10 0 ACAERN CCCC(=O)N1CCOC(=O)N1 675054113 538447996 /nfs/dbraw/zinc/44/79/96/538447996.db2.gz DBECPVUSTKQQDN-UHFFFAOYSA-N 0 0 172.184 0.270 10 0 ACAERN O=C1NN(C(=O)CC2CC2)CCO1 675053954 538448133 /nfs/dbraw/zinc/44/81/33/538448133.db2.gz BLXODKHZXYNCLF-UHFFFAOYSA-N 0 0 184.195 0.270 10 0 ACAERN CNS(=O)(=O)c1occc1C 675054001 538448055 /nfs/dbraw/zinc/44/80/55/538448055.db2.gz MJXUKGLSUXDIJJ-UHFFFAOYSA-N 0 0 175.209 0.496 10 0 ACAERN CN(Cc1nn(C)cc1C=O)C1CC1 675052898 538448276 /nfs/dbraw/zinc/44/82/76/538448276.db2.gz CCYJYFNYKJXNDX-UHFFFAOYSA-N 0 0 193.250 0.827 10 0 ACAERN CC1(C)C[NH2+][C@H]2COC[C@H]2O1 675051985 538448328 /nfs/dbraw/zinc/44/83/28/538448328.db2.gz NFCIMLODCWRFAM-NKWVEPMBSA-N 0 0 157.213 0.152 10 0 ACAERN CC1(C)C[NH2+][C@H]2COC[C@@H]2O1 675051984 538448337 /nfs/dbraw/zinc/44/83/37/538448337.db2.gz NFCIMLODCWRFAM-BQBZGAKWSA-N 0 0 157.213 0.152 10 0 ACAERN Cn1cc(C=O)c(CN2CCCC2)n1 675053298 538448358 /nfs/dbraw/zinc/44/83/58/538448358.db2.gz FXWBCAZESOUYOI-UHFFFAOYSA-N 0 0 193.250 0.828 10 0 ACAERN CC1(C)C[NH2+][C@@H]2COC[C@@H]2O1 675051986 538448368 /nfs/dbraw/zinc/44/83/68/538448368.db2.gz NFCIMLODCWRFAM-RQJHMYQMSA-N 0 0 157.213 0.152 10 0 ACAERN O=C(N[C@H]1CNOC1)C1CCCC1 675055625 538448651 /nfs/dbraw/zinc/44/86/51/538448651.db2.gz XQAZPEXSINYJGW-QMMMGPOBSA-N 0 0 184.239 0.196 10 0 ACAERN CCOC(=O)[C@@H](O)C1=CCOCC1 675054926 538448484 /nfs/dbraw/zinc/44/84/84/538448484.db2.gz XEJWZFDWDNSWGT-QMMMGPOBSA-N 0 0 186.207 0.257 10 0 ACAERN CC1(C(=O)N2CCOC(=O)N2)CC1 675055653 538448525 /nfs/dbraw/zinc/44/85/25/538448525.db2.gz YSIUFMIPVPLUJM-UHFFFAOYSA-N 0 0 184.195 0.270 10 0 ACAERN CC(C)C(=O)N1CCOC(=O)N1 675055154 538448535 /nfs/dbraw/zinc/44/85/35/538448535.db2.gz NULBDTGWZLHYSF-UHFFFAOYSA-N 0 0 172.184 0.126 10 0 ACAERN CC(C)(C)C(=O)N1CCOC(=O)N1 675055209 538448563 /nfs/dbraw/zinc/44/85/63/538448563.db2.gz OINUFFBFSVLWQR-UHFFFAOYSA-N 0 0 186.211 0.516 10 0 ACAERN O=C(N[C@H]1CNOC1)C1CCCCC1 675054209 538448709 /nfs/dbraw/zinc/44/87/09/538448709.db2.gz DUZZYAAUIDOILH-VIFPVBQESA-N 0 0 198.266 0.586 10 0 ACAERN CCOC(=O)[C@H](O)C1=CCOCC1 675054922 538448754 /nfs/dbraw/zinc/44/87/54/538448754.db2.gz XEJWZFDWDNSWGT-MRVPVSSYSA-N 0 0 186.207 0.257 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 675054475 538448910 /nfs/dbraw/zinc/44/89/10/538448910.db2.gz HMRZIWFEWUDXPE-RKDXNWHRSA-N 0 0 199.250 0.053 10 0 ACAERN CCNS(=O)(=O)c1occc1C 675055310 538448884 /nfs/dbraw/zinc/44/88/84/538448884.db2.gz ZOFURPLODOJDTL-UHFFFAOYSA-N 0 0 189.236 0.886 10 0 ACAERN Cn1cc(C=O)c(CN2CCC2)n1 675055057 538448897 /nfs/dbraw/zinc/44/88/97/538448897.db2.gz YCARFTXKEJLFAR-UHFFFAOYSA-N 0 0 179.223 0.438 10 0 ACAERN CC(C)CC(=O)N1CCOC(=O)N1 675055634 538448898 /nfs/dbraw/zinc/44/88/98/538448898.db2.gz YEUNNEGMRIFIKN-UHFFFAOYSA-N 0 0 186.211 0.516 10 0 ACAERN CC(C)CC(=O)N[C@H]1CNOC1 675054193 538448930 /nfs/dbraw/zinc/44/89/30/538448930.db2.gz DTHHFPSINNOBQL-ZETCQYMHSA-N 0 0 172.228 0.052 10 0 ACAERN CC(C)[C@H](C)C(=O)N[C@H]1CNOC1 675054139 538449019 /nfs/dbraw/zinc/44/90/19/538449019.db2.gz DMKXBFDZZBLXTF-YUMQZZPRSA-N 0 0 186.255 0.298 10 0 ACAERN Cn1ccnc1[C@H]1OCC[C@H]1CO 675058581 538449121 /nfs/dbraw/zinc/44/91/21/538449121.db2.gz MMDGBGMWWLPAEI-YUMQZZPRSA-N 0 0 182.223 0.490 10 0 ACAERN CC(C)C(=O)N[C@H]1CC[C@H](CO)C1 675059176 538449131 /nfs/dbraw/zinc/44/91/31/538449131.db2.gz BIHVNGVSXOLBDV-IUCAKERBSA-N 0 0 185.267 0.920 10 0 ACAERN CCC(=O)N[C@H]1CC[C@H](CO)C1 675059204 538449179 /nfs/dbraw/zinc/44/91/79/538449179.db2.gz CYBHBYDSTAPRFS-YUMQZZPRSA-N 0 0 171.240 0.674 10 0 ACAERN CCn1cc(O[C@H]2COC[C@@H]2O)cn1 675058697 538449182 /nfs/dbraw/zinc/44/91/82/538449182.db2.gz SPVYJCKQICTYBM-IUCAKERBSA-N 0 0 198.222 0.042 10 0 ACAERN O=C([O-])[C@]1(C(F)F)CCC[NH2+]C1 675056963 538449340 /nfs/dbraw/zinc/44/93/40/538449340.db2.gz ZNGQAPMPRGEPBI-SSDOTTSWSA-N 0 0 179.166 0.706 10 0 ACAERN Cn1ccnc1[C@H]1OCCC[C@@H]1CO 675058616 538449350 /nfs/dbraw/zinc/44/93/50/538449350.db2.gz OTTGMNBIBDQJSG-BDAKNGLRSA-N 0 0 196.250 0.880 10 0 ACAERN CC(C)C(=O)N[C@@H]1CC[C@@H](CO)C1 675059177 538449360 /nfs/dbraw/zinc/44/93/60/538449360.db2.gz BIHVNGVSXOLBDV-RKDXNWHRSA-N 0 0 185.267 0.920 10 0 ACAERN Cn1ccnc1[C@H]1OCCC[C@H]1CO 675058617 538449362 /nfs/dbraw/zinc/44/93/62/538449362.db2.gz OTTGMNBIBDQJSG-IUCAKERBSA-N 0 0 196.250 0.880 10 0 ACAERN O=C([O-])[C@@]1(C(F)F)CCC[NH2+]C1 675056973 538449484 /nfs/dbraw/zinc/44/94/84/538449484.db2.gz ZNGQAPMPRGEPBI-ZETCQYMHSA-N 0 0 179.166 0.706 10 0 ACAERN CCn1cc(O[C@@H]2COC[C@@H]2O)cn1 675058696 538449488 /nfs/dbraw/zinc/44/94/88/538449488.db2.gz SPVYJCKQICTYBM-DTWKUNHWSA-N 0 0 198.222 0.042 10 0 ACAERN CC(C)C(=O)N[C@H]1CC[C@@H](CO)C1 675059175 538449525 /nfs/dbraw/zinc/44/95/25/538449525.db2.gz BIHVNGVSXOLBDV-BDAKNGLRSA-N 0 0 185.267 0.920 10 0 ACAERN Cn1ccnc1[C@@H]1OCC[C@@H]1CO 675058579 538449533 /nfs/dbraw/zinc/44/95/33/538449533.db2.gz MMDGBGMWWLPAEI-HTQZYQBOSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1ccnc1[C@H]1OCC[C@@H]1CO 675058580 538449560 /nfs/dbraw/zinc/44/95/60/538449560.db2.gz MMDGBGMWWLPAEI-SFYZADRCSA-N 0 0 182.223 0.490 10 0 ACAERN CCC(=O)N[C@@H]1CC[C@@H](CO)C1 675059202 538449567 /nfs/dbraw/zinc/44/95/67/538449567.db2.gz CYBHBYDSTAPRFS-HTQZYQBOSA-N 0 0 171.240 0.674 10 0 ACAERN C[NH+](C)C1(CS(=O)[O-])CCC1 675062243 538449774 /nfs/dbraw/zinc/44/97/74/538449774.db2.gz NEJMGBXRXHAZEL-UHFFFAOYSA-N 0 0 177.269 0.692 10 0 ACAERN O=[S@]([O-])c1c[nH+]c2n1CCCC2 675061864 538449960 /nfs/dbraw/zinc/44/99/60/538449960.db2.gz RCJXBNHPTSABMF-UHFFFAOYSA-N 0 0 186.236 0.800 10 0 ACAERN C[NH+](C)CCCCS(=O)[O-] 675062481 538450149 /nfs/dbraw/zinc/45/01/49/538450149.db2.gz GOVDEPRAQJTYLN-UHFFFAOYSA-N 0 0 165.258 0.550 10 0 ACAERN CCc1ccc(N)c(=O)n1CCOC 675062603 538450152 /nfs/dbraw/zinc/45/01/52/538450152.db2.gz JBSCTXQJAIJJPG-UHFFFAOYSA-N 0 0 196.250 0.639 10 0 ACAERN CCc1ccc(N)c(=O)o1 675062866 538450252 /nfs/dbraw/zinc/45/02/52/538450252.db2.gz RWNFPMOGSPSWSH-UHFFFAOYSA-N 0 0 139.154 0.784 10 0 ACAERN Cc1cnc(N)c2cncnc12 675063526 538450257 /nfs/dbraw/zinc/45/02/57/538450257.db2.gz HBLRZDWFYQDQEB-UHFFFAOYSA-N 0 0 160.180 0.915 10 0 ACAERN Nc1cc2c(cn1)COCC2 675062793 538450370 /nfs/dbraw/zinc/45/03/70/538450370.db2.gz PFUCGPKZYLVOHR-UHFFFAOYSA-N 0 0 150.181 0.737 10 0 ACAERN O=Cc1cnc(N2CC[C@H]3C[C@H]32)nc1 675063878 538450372 /nfs/dbraw/zinc/45/03/72/538450372.db2.gz RQJSYJQOXJFJPM-DTWKUNHWSA-N 0 0 189.218 0.888 10 0 ACAERN NNc1[nH+]ccc2ncncc12 675063384 538450378 /nfs/dbraw/zinc/45/03/78/538450378.db2.gz DXPZXDRHYOXJKI-UHFFFAOYSA-N 0 0 161.168 0.310 10 0 ACAERN O=Cc1ccc(N2CC[C@H](O)C2)cn1 675063969 538450449 /nfs/dbraw/zinc/45/04/49/538450449.db2.gz BKXFYQNVZMCBQI-JTQLQIEISA-N 0 0 192.218 0.465 10 0 ACAERN C[NH+](C)C1(CS(=O)[O-])CC1 675062681 538450507 /nfs/dbraw/zinc/45/05/07/538450507.db2.gz KNSZYAWMFRYBHR-UHFFFAOYSA-N 0 0 163.242 0.302 10 0 ACAERN O=Cc1ccc(N2CC[C@@H](O)C2)cn1 675063970 538450526 /nfs/dbraw/zinc/45/05/26/538450526.db2.gz BKXFYQNVZMCBQI-SNVBAGLBSA-N 0 0 192.218 0.465 10 0 ACAERN N[S@](=O)CCCCF 675067421 538450950 /nfs/dbraw/zinc/45/09/50/538450950.db2.gz CYDYIIHYEALLFP-MRVPVSSYSA-N 0 0 139.195 0.359 10 0 ACAERN [NH3+][C@@H]1CC[C@H](CS(=O)[O-])C1 675062751 538450545 /nfs/dbraw/zinc/45/05/45/538450545.db2.gz OADDZVKAJPMQNV-NTSWFWBYSA-N 0 0 163.242 0.336 10 0 ACAERN O=Cc1cnc(N2CC[C@@H]3C[C@@H]32)nc1 675063877 538450662 /nfs/dbraw/zinc/45/06/62/538450662.db2.gz RQJSYJQOXJFJPM-BDAKNGLRSA-N 0 0 189.218 0.888 10 0 ACAERN Nc1cc2c(cn1)CS(=O)(=O)CC2 675063300 538450688 /nfs/dbraw/zinc/45/06/88/538450688.db2.gz BKMRRIIRMUNFQG-UHFFFAOYSA-N 0 0 198.247 0.135 10 0 ACAERN O=Cc1c(F)cncc1N1CC(O)C1 675063494 538450693 /nfs/dbraw/zinc/45/06/93/538450693.db2.gz GMBQCZLWNGDXEA-UHFFFAOYSA-N 0 0 196.181 0.214 10 0 ACAERN CC1(C[S@](N)=O)CC1 675067389 538450954 /nfs/dbraw/zinc/45/09/54/538450954.db2.gz CJBNZWSWQHEMQL-MRVPVSSYSA-N 0 0 133.216 0.409 10 0 ACAERN N[S@](=O)C[C@@H]1CC[C@H](C2CC2)O1 675067249 538450957 /nfs/dbraw/zinc/45/09/57/538450957.db2.gz CMSVBAQQYDLQNP-JOAULVNJSA-N 0 0 189.280 0.566 10 0 ACAERN COC(=O)CCCn1cc(C=O)cn1 675066085 538450878 /nfs/dbraw/zinc/45/08/78/538450878.db2.gz GBHYLRYKLBPRNC-UHFFFAOYSA-N 0 0 196.206 0.649 10 0 ACAERN C[C@@H](O)C1CN(c2ccc(C=O)o2)C1 675064594 538450885 /nfs/dbraw/zinc/45/08/85/538450885.db2.gz ONXCTTOXLVRNKG-SSDOTTSWSA-N 0 0 195.218 0.909 10 0 ACAERN C[C@H](O)C1CN(c2ccc(C=O)o2)C1 675064595 538450894 /nfs/dbraw/zinc/45/08/94/538450894.db2.gz ONXCTTOXLVRNKG-ZETCQYMHSA-N 0 0 195.218 0.909 10 0 ACAERN O=Cc1cnc(N2CC[C@@H](F)C2)nc1 675064716 538450903 /nfs/dbraw/zinc/45/09/03/538450903.db2.gz QBXKCSPKAHWQFR-MRVPVSSYSA-N 0 0 195.197 0.837 10 0 ACAERN C[C@@H]1C[C@H](C[S@@](N)=O)CCO1 675067169 538450908 /nfs/dbraw/zinc/45/09/08/538450908.db2.gz BCPSEDFFXRZITL-AMXGMDGSSA-N 0 0 177.269 0.424 10 0 ACAERN C[C@@H]1C[C@@H](C[S@](N)=O)CCO1 675067174 538450915 /nfs/dbraw/zinc/45/09/15/538450915.db2.gz BCPSEDFFXRZITL-PTZCXBDSSA-N 0 0 177.269 0.424 10 0 ACAERN N[S@@](=O)CCCCF 675067423 538450918 /nfs/dbraw/zinc/45/09/18/538450918.db2.gz CYDYIIHYEALLFP-QMMMGPOBSA-N 0 0 139.195 0.359 10 0 ACAERN COC(=O)CCCn1ccc(C=O)n1 675067288 538450925 /nfs/dbraw/zinc/45/09/25/538450925.db2.gz DWFNBSPXEVSYQX-UHFFFAOYSA-N 0 0 196.206 0.649 10 0 ACAERN O=Cc1ccc(N2CC3(COC3)C2)o1 675064708 538450927 /nfs/dbraw/zinc/45/09/27/538450927.db2.gz PZYNXECKUJENJP-UHFFFAOYSA-N 0 0 193.202 0.929 10 0 ACAERN C[C@@H]1C[C@@H](C[S@@](N)=O)CCO1 675067170 538450930 /nfs/dbraw/zinc/45/09/30/538450930.db2.gz BCPSEDFFXRZITL-BUYFANAVSA-N 0 0 177.269 0.424 10 0 ACAERN CCOC(=O)[C@@H](C)n1cc(C=O)cn1 675066137 538450931 /nfs/dbraw/zinc/45/09/31/538450931.db2.gz HTBOHKKRUWFTGS-SSDOTTSWSA-N 0 0 196.206 0.820 10 0 ACAERN CCOC(=O)[C@H](C)n1cc(C=O)cn1 675066140 538450932 /nfs/dbraw/zinc/45/09/32/538450932.db2.gz HTBOHKKRUWFTGS-ZETCQYMHSA-N 0 0 196.206 0.820 10 0 ACAERN N[S@@](=O)C1CCC1 675067321 538450936 /nfs/dbraw/zinc/45/09/36/538450936.db2.gz ABXILNPOMWVQPW-ZETCQYMHSA-N 0 0 119.189 0.161 10 0 ACAERN O=Cc1cnc(N2CC[C@H](F)C2)nc1 675064719 538450938 /nfs/dbraw/zinc/45/09/38/538450938.db2.gz QBXKCSPKAHWQFR-QMMMGPOBSA-N 0 0 195.197 0.837 10 0 ACAERN N[S@](=O)C[C@H]1CC[C@@H](C2CC2)O1 675067250 538450942 /nfs/dbraw/zinc/45/09/42/538450942.db2.gz CMSVBAQQYDLQNP-RGNHYFCHSA-N 0 0 189.280 0.566 10 0 ACAERN CC1(O)CN(c2ccc(C=O)nc2)C1 675064590 538450947 /nfs/dbraw/zinc/45/09/47/538450947.db2.gz ODHDQUGMYAEORW-UHFFFAOYSA-N 0 0 192.218 0.465 10 0 ACAERN C[C@@H]1C[C@H](C[S@](N)=O)CCO1 675067173 538450948 /nfs/dbraw/zinc/45/09/48/538450948.db2.gz BCPSEDFFXRZITL-OPVBNTEQSA-N 0 0 177.269 0.424 10 0 ACAERN N[S@](=O)C[C@@H]1CC[C@@H](C2CC2)O1 675067251 538450962 /nfs/dbraw/zinc/45/09/62/538450962.db2.gz CMSVBAQQYDLQNP-YVZVNANGSA-N 0 0 189.280 0.566 10 0 ACAERN N[S@](=O)C[C@H]1CC[C@H](C2CC2)O1 675067248 538450966 /nfs/dbraw/zinc/45/09/66/538450966.db2.gz CMSVBAQQYDLQNP-DNSOKLHBSA-N 0 0 189.280 0.566 10 0 ACAERN CC1(C[S@@](N)=O)CC1 675067390 538450978 /nfs/dbraw/zinc/45/09/78/538450978.db2.gz CJBNZWSWQHEMQL-QMMMGPOBSA-N 0 0 133.216 0.409 10 0 ACAERN COC1CN(c2ccc(C=O)nc2)C1 675064551 538450979 /nfs/dbraw/zinc/45/09/79/538450979.db2.gz NMNMVYYTVLGRKM-UHFFFAOYSA-N 0 0 192.218 0.729 10 0 ACAERN CCOC(=O)[C@H](N)Cn1nccc1C 70686991 541302725 /nfs/dbraw/zinc/30/27/25/541302725.db2.gz DDEKBDHWGKUVAX-MRVPVSSYSA-N 0 0 197.238 0.082 10 0 ACAERN COC(=O)[C@@](C)(N)Cn1nccc1C 70686869 541302544 /nfs/dbraw/zinc/30/25/44/541302544.db2.gz LAXOINOYARTENF-VIFPVBQESA-N 0 0 197.238 0.082 10 0 ACAERN Cc1ccnn1CC[C@](C)([NH3+])C(=O)[O-] 70686766 541302631 /nfs/dbraw/zinc/30/26/31/541302631.db2.gz NQKQSFGPHLYION-VIFPVBQESA-N 0 0 197.238 0.384 10 0 ACAERN COC(=O)[C@](C)(N)Cn1nccc1C 70686871 541302661 /nfs/dbraw/zinc/30/26/61/541302661.db2.gz LAXOINOYARTENF-SECBINFHSA-N 0 0 197.238 0.082 10 0 ACAERN CCOC(=O)[C@@H](N)Cn1nccc1C 70686997 541302678 /nfs/dbraw/zinc/30/26/78/541302678.db2.gz DDEKBDHWGKUVAX-QMMMGPOBSA-N 0 0 197.238 0.082 10 0 ACAERN Cc1ccnn1CC[C@@](C)([NH3+])C(=O)[O-] 70686769 541302700 /nfs/dbraw/zinc/30/27/00/541302700.db2.gz NQKQSFGPHLYION-SECBINFHSA-N 0 0 197.238 0.384 10 0 ACAERN CC[NH2+][C@H](Cn1nccc1C)C(=O)[O-] 70686937 541302745 /nfs/dbraw/zinc/30/27/45/541302745.db2.gz CVJBIRVBONCBTK-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN C[NH2+][C@](C)(Cn1nccc1C)C(=O)[O-] 70686978 541302805 /nfs/dbraw/zinc/30/28/05/541302805.db2.gz DMAFQLRJNUSWTM-SECBINFHSA-N 0 0 197.238 0.254 10 0 ACAERN CC[NH2+][C@@H](Cn1nccc1C)C(=O)[O-] 70686935 541302833 /nfs/dbraw/zinc/30/28/33/541302833.db2.gz CVJBIRVBONCBTK-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN C[NH2+][C@@H](CCn1ccc(C)n1)C(=O)[O-] 70686682 541302852 /nfs/dbraw/zinc/30/28/52/541302852.db2.gz LPLYDQCNSVKGHD-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN CCNS(=O)(=O)CC(C)(C)C 70712083 541302909 /nfs/dbraw/zinc/30/29/09/541302909.db2.gz GWBAIDRJLLMHEP-UHFFFAOYSA-N 0 0 179.285 0.972 10 0 ACAERN C[NH2+][C@H](CCn1ccc(C)n1)C(=O)[O-] 70686686 541302918 /nfs/dbraw/zinc/30/29/18/541302918.db2.gz LPLYDQCNSVKGHD-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN C[NH2+][C@H](CCn1nccc1C)C(=O)[O-] 70687130 541302949 /nfs/dbraw/zinc/30/29/49/541302949.db2.gz MTCWDOMBDQJJAX-MRVPVSSYSA-N 0 0 197.238 0.254 10 0 ACAERN C[NH2+][C@@H](CCn1nccc1C)C(=O)[O-] 70687127 541302971 /nfs/dbraw/zinc/30/29/71/541302971.db2.gz MTCWDOMBDQJJAX-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN C[NH2+][C@@](C)(Cn1nccc1C)C(=O)[O-] 70686974 541302986 /nfs/dbraw/zinc/30/29/86/541302986.db2.gz DMAFQLRJNUSWTM-VIFPVBQESA-N 0 0 197.238 0.254 10 0 ACAERN COC(=O)c1cc(N)cn1CCF 87775431 541303316 /nfs/dbraw/zinc/30/33/16/541303316.db2.gz SUKUWPZTZTZXOO-UHFFFAOYSA-N 0 0 186.186 0.826 10 0 ACAERN CCOC(=O)CCCn1ncc(N)n1 145391574 541306738 /nfs/dbraw/zinc/30/67/38/541306738.db2.gz TZXFTGVKOYMRIO-UHFFFAOYSA-N 0 0 198.226 0.204 10 0 ACAERN Cc1cc(C(=O)NCCO)cs1 144028336 541307158 /nfs/dbraw/zinc/30/71/58/541307158.db2.gz HLUYNPSRYJZALR-UHFFFAOYSA-N 0 0 185.248 0.779 10 0 ACAERN CC[C@]1(C(=O)[O-])CCC[C@H]1[NH3+] 144301245 541307849 /nfs/dbraw/zinc/30/78/49/541307849.db2.gz BUZBKOZSQSRMBQ-SVRRBLITSA-N 0 0 157.213 0.979 10 0 ACAERN C[C@@H](CO)N(C)C(=O)CC(F)(F)F 158778756 541309901 /nfs/dbraw/zinc/30/99/01/541309901.db2.gz XELMPRNFQUIYJZ-YFKPBYRVSA-N 0 0 199.172 0.778 10 0 ACAERN CCc1cc(N(C)[C@@H](C)CO)ncn1 158824911 541309957 /nfs/dbraw/zinc/30/99/57/541309957.db2.gz JIBDRHFJYTVREO-QMMMGPOBSA-N 0 0 195.266 0.856 10 0 ACAERN CC[C@H](C)C(=O)N(C)[C@@H](C)CO 158783775 541309981 /nfs/dbraw/zinc/30/99/81/541309981.db2.gz VLAAPGGHRGXQMI-YUMQZZPRSA-N 0 0 173.256 0.872 10 0 ACAERN CCOCCC(=O)N(C)[C@@H](C)CO 158789318 541309988 /nfs/dbraw/zinc/30/99/88/541309988.db2.gz OQRYGZFEKIRBSH-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N(C)[C@@H](C)CO 158816372 541309994 /nfs/dbraw/zinc/30/99/94/541309994.db2.gz DLJXELKVWOJLHD-FXQIFTODSA-N 0 0 171.240 0.482 10 0 ACAERN C[C@@H](CO)N(C)C(=O)[C@H]1C[C@H]1C 158816231 541310003 /nfs/dbraw/zinc/31/00/03/541310003.db2.gz DLJXELKVWOJLHD-CSMHCCOUSA-N 0 0 171.240 0.482 10 0 ACAERN CC(C)CC(=O)NC1(CO)CC1 158771427 541310086 /nfs/dbraw/zinc/31/00/86/541310086.db2.gz KJRGGWXINMHYBR-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN C[C@@H](CO)N(C)C(=O)C1CCC1 158806092 541310119 /nfs/dbraw/zinc/31/01/19/541310119.db2.gz YSUBFYZYUCQVRI-ZETCQYMHSA-N 0 0 171.240 0.626 10 0 ACAERN CC(C)C(=O)N(C)[C@@H](C)CO 158804437 541310275 /nfs/dbraw/zinc/31/02/75/541310275.db2.gz QODPGFKLNAHROW-ZETCQYMHSA-N 0 0 159.229 0.482 10 0 ACAERN C[C@@H](CO)N(C)C(=O)[C@@H]1C[C@H]1C 158816513 541310422 /nfs/dbraw/zinc/31/04/22/541310422.db2.gz DLJXELKVWOJLHD-GJMOJQLCSA-N 0 0 171.240 0.482 10 0 ACAERN Cc1cc(C(=O)N(C)[C@@H](C)CO)no1 158795366 541310446 /nfs/dbraw/zinc/31/04/46/541310446.db2.gz XENBDVBPYCEWRX-LURJTMIESA-N 0 0 198.222 0.436 10 0 ACAERN CC[C@@H](C)C(=O)N(C)[C@@H](C)CO 158783626 541310485 /nfs/dbraw/zinc/31/04/85/541310485.db2.gz VLAAPGGHRGXQMI-SFYZADRCSA-N 0 0 173.256 0.872 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N(C)[C@@H](C)CO 158816649 541310549 /nfs/dbraw/zinc/31/05/49/541310549.db2.gz DLJXELKVWOJLHD-BIIVOSGPSA-N 0 0 171.240 0.482 10 0 ACAERN CCN(CC)CC(F)(F)CN 164942054 541312217 /nfs/dbraw/zinc/31/22/17/541312217.db2.gz WHEUFRVNEWESEK-UHFFFAOYSA-N 0 0 166.215 0.922 10 0 ACAERN COCCCCn1ccnn1 202872194 541315083 /nfs/dbraw/zinc/31/50/83/541315083.db2.gz GCZLXIKGKNASNX-UHFFFAOYSA-N 0 0 155.201 0.705 10 0 ACAERN CC(C)(C)[C@H]1CCS(=O)(=O)N1 202551368 541315088 /nfs/dbraw/zinc/31/50/88/541315088.db2.gz CJPSJYQIPKATHR-ZCFIWIBFSA-N 0 0 177.269 0.724 10 0 ACAERN CC1(C)CCOC(=O)[C@H]1N 202833170 541315099 /nfs/dbraw/zinc/31/50/99/541315099.db2.gz IMQFFSLZTYBOAZ-RXMQYKEDSA-N 0 0 143.186 0.287 10 0 ACAERN CC(C)(C)[C@@H]1CCS(=O)(=O)N1 202551347 541315342 /nfs/dbraw/zinc/31/53/42/541315342.db2.gz CJPSJYQIPKATHR-LURJTMIESA-N 0 0 177.269 0.724 10 0 ACAERN CC1(C)CCOC(=O)[C@@H]1N 202833152 541315458 /nfs/dbraw/zinc/31/54/58/541315458.db2.gz IMQFFSLZTYBOAZ-YFKPBYRVSA-N 0 0 143.186 0.287 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC(C)C 204585269 541315798 /nfs/dbraw/zinc/31/57/98/541315798.db2.gz DWXVCHDPOUZFCT-RQJHMYQMSA-N 0 0 186.207 0.747 10 0 ACAERN COC(=O)[C@H]1C[C@@H]1C(=O)OC(C)C 204585237 541315810 /nfs/dbraw/zinc/31/58/10/541315810.db2.gz DWXVCHDPOUZFCT-BQBZGAKWSA-N 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181.191 0.619 10 0 ACAERN CC1=CC(=O)N(Cc2cc[nH]n2)C1=O 40444726 571953864 /nfs/dbraw/zinc/95/38/64/571953864.db2.gz UFFQWCIPYURULW-UHFFFAOYSA-N 0 0 191.190 0.225 10 0 ACAERN CCCCOCCOC(=O)[C@@H](C)N 42462879 572020542 /nfs/dbraw/zinc/02/05/42/572020542.db2.gz DCGOSFNCLJODFU-MRVPVSSYSA-N 0 0 189.255 0.694 10 0 ACAERN Cc1nn(C)c2nc[nH]c(=S)c12 11804376 571953890 /nfs/dbraw/zinc/95/38/90/571953890.db2.gz MRYWBKQGXVXILI-UHFFFAOYSA-N 0 0 180.236 0.960 10 0 ACAERN O=C(CNC1CC1)O[C@H]1CCOC1 82454480 572021413 /nfs/dbraw/zinc/02/14/13/572021413.db2.gz HJUBCMSOSBEQDR-QMMMGPOBSA-N 0 0 185.223 0.071 10 0 ACAERN Cc1nn(C)c(C)c1CN1CC(O)C1 334768743 757120207 /nfs/dbraw/zinc/12/02/07/757120207.db2.gz ADLHVOLCQRYRQZ-UHFFFAOYSA-N 0 0 195.266 0.213 10 0 ACAERN CN1C(=O)[C@@H]2CCC=C[C@@H]21 39078349 571953921 /nfs/dbraw/zinc/95/39/21/571953921.db2.gz ZHIVYLGSEHFUKL-RQJHMYQMSA-N 0 0 137.182 0.793 10 0 ACAERN CN1C(=O)[C@H]2CCC=C[C@@H]21 39078347 571953933 /nfs/dbraw/zinc/95/39/33/571953933.db2.gz ZHIVYLGSEHFUKL-BQBZGAKWSA-N 0 0 137.182 0.793 10 0 ACAERN CCn1cnc(C[C@@H]2COC(=O)N2)c1 139668184 571953950 /nfs/dbraw/zinc/95/39/50/571953950.db2.gz ZHCCCXYUCSQASV-MRVPVSSYSA-N 0 0 195.222 0.554 10 0 ACAERN C[C@@]12C=CCCN1C(=O)C2 39078279 571953979 /nfs/dbraw/zinc/95/39/79/571953979.db2.gz UTTZUKXUFGCTLP-QMMMGPOBSA-N 0 0 137.182 0.937 10 0 ACAERN Cc1nc2ncc(C3(O)CC3)cn2n1 214595367 571960567 /nfs/dbraw/zinc/96/05/67/571960567.db2.gz MNABGGZITBQHDM-UHFFFAOYSA-N 0 0 190.206 0.414 10 0 ACAERN COCC[C@@H](O)[C@@H](O)C(C)(C)C 687689343 571962715 /nfs/dbraw/zinc/96/27/15/571962715.db2.gz CAGMTFVAYKACPD-HTQZYQBOSA-N 0 0 176.256 0.791 10 0 ACAERN NC(=S)CCCO[C@H]1CCOC1 82453752 572021442 /nfs/dbraw/zinc/02/14/42/572021442.db2.gz XMZQGRYFGCQVAU-ZETCQYMHSA-N 0 0 189.280 0.858 10 0 ACAERN COCC[C@@](C)([NH3+])c1ccnn1C 687690051 571963558 /nfs/dbraw/zinc/96/35/58/571963558.db2.gz GHSHOMMVUJAYQY-SECBINFHSA-N 0 0 183.255 0.631 10 0 ACAERN Cc1cnn(CCCCCO)c(=O)c1 235801722 571963566 /nfs/dbraw/zinc/96/35/66/571963566.db2.gz WORHORICZLLLGJ-UHFFFAOYSA-N 0 0 196.250 0.714 10 0 ACAERN CNC(=O)OCCc1cccc[n+]1[O-] 687761498 571963567 /nfs/dbraw/zinc/96/35/67/571963567.db2.gz JVWFQOTUKYXOIK-UHFFFAOYSA-N 0 0 196.206 0.219 10 0 ACAERN CC[C@@H](O)[C@@H](O)C(F)F 687690225 571963569 /nfs/dbraw/zinc/96/35/69/571963569.db2.gz SCSQJZZFPFOUCU-QWWZWVQMSA-N 0 0 140.129 0.383 10 0 ACAERN CCOC(=O)N(C)Cc1nc[nH]n1 80526743 571965700 /nfs/dbraw/zinc/96/57/00/571965700.db2.gz TUPSXJFMRTYSOJ-UHFFFAOYSA-N 0 0 184.199 0.393 10 0 ACAERN CN(C)c1ccc(CO)nn1 40864860 571965707 /nfs/dbraw/zinc/96/57/07/571965707.db2.gz UUDNNJODXASXPL-UHFFFAOYSA-N 0 0 153.185 0.035 10 0 ACAERN Cc1noc(NC[C@@H]2CC[N@@H+](C)C2)n1 234322110 571965717 /nfs/dbraw/zinc/96/57/17/571965717.db2.gz IYEKINSJVAAQFE-QMMMGPOBSA-N 0 0 196.254 0.742 10 0 ACAERN Nc1ccnc(OCCCCCO)n1 300888517 572021451 /nfs/dbraw/zinc/02/14/51/572021451.db2.gz MHAJMWGZYDTRTG-UHFFFAOYSA-N 0 0 197.238 0.600 10 0 ACAERN C[P@@](=O)([O-])[C@@H]1CC[C@H]([NH3+])C1 40845807 571965741 /nfs/dbraw/zinc/96/57/41/571965741.db2.gz UZYOCLIUKWOFON-NTSWFWBYSA-N 0 0 163.157 0.766 10 0 ACAERN Cc1nnc(CNCC(C)(C)O)o1 235802491 571965828 /nfs/dbraw/zinc/96/58/28/571965828.db2.gz UZLPHEBTTILOHW-UHFFFAOYSA-N 0 0 185.227 0.239 10 0 ACAERN CC[C@@](C)(O)[C@@H](O)C(F)F 687690879 571965829 /nfs/dbraw/zinc/96/58/29/571965829.db2.gz ZBKIRMCYVMUCJJ-UJURSFKZSA-N 0 0 154.156 0.773 10 0 ACAERN CN(C)c1noc(-c2ccnnc2)n1 349727702 757125158 /nfs/dbraw/zinc/12/51/58/757125158.db2.gz ASABYYAXOCJVIX-UHFFFAOYSA-N 0 0 191.194 0.593 10 0 ACAERN CC(C)C[C@H](C)[C@@H](O)[C@H]([NH3+])C(=O)[O-] 300824060 571965838 /nfs/dbraw/zinc/96/58/38/571965838.db2.gz BHBWGGVGIHRSCG-BIIVOSGPSA-N 0 0 189.255 0.441 10 0 ACAERN COCc1noc(-c2ccnnc2)n1 349731636 757125746 /nfs/dbraw/zinc/12/57/46/757125746.db2.gz ZPWUULMZFGDEOJ-UHFFFAOYSA-N 0 0 192.178 0.673 10 0 ACAERN CC(C)[C@H](O)COc1cnn(C)c1 300825746 571969106 /nfs/dbraw/zinc/96/91/06/571969106.db2.gz BKVQWUJTVWDQQX-SECBINFHSA-N 0 0 184.239 0.816 10 0 ACAERN CN1C(=O)N[C@@]2(CC2(C)C)C1=O 40981321 571969107 /nfs/dbraw/zinc/96/91/07/571969107.db2.gz UFTUDPQVJMOJDU-QMMMGPOBSA-N 0 0 168.196 0.337 10 0 ACAERN CC[S@@](=O)N(C)[C@@H]1CCOC1 687816662 571969111 /nfs/dbraw/zinc/96/91/11/571969111.db2.gz KFKLYQPPMHCPCW-RDDDGLTNSA-N 0 0 177.269 0.391 10 0 ACAERN CNC(=O)[C@@H](O)c1ccc(OC)cc1 32175497 571970171 /nfs/dbraw/zinc/97/01/71/571970171.db2.gz XMPNPHOXVSBURG-VIFPVBQESA-N 0 0 195.218 0.475 10 0 ACAERN CCC[C@@H](N)C(=O)O[C@H]1CCOC1 82454440 572022340 /nfs/dbraw/zinc/02/23/40/572022340.db2.gz CZETVHSDOPGIQF-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN C[C@]1(CO)CCC[C@H]1O 32214687 571970710 /nfs/dbraw/zinc/97/07/10/571970710.db2.gz ASOYCZNOWRMUNI-RNFRBKRXSA-N 0 0 130.187 0.530 10 0 ACAERN CC1C[C@@H](O)C[C@H](O)C1 32214611 571970722 /nfs/dbraw/zinc/97/07/22/571970722.db2.gz BZAGJYCWNQDHSO-RNFRBKRXSA-N 0 0 130.187 0.528 10 0 ACAERN CC(C)CN(C)N 32210485 571970725 /nfs/dbraw/zinc/97/07/25/571970725.db2.gz DVWYNPADZDHBSJ-UHFFFAOYSA-N 0 0 102.181 0.448 10 0 ACAERN O=c1[nH]c2cscc2[nH]c1=O 32207841 571970737 /nfs/dbraw/zinc/97/07/37/571970737.db2.gz SAUUUBBWGLSMPW-UHFFFAOYSA-N 0 0 168.177 0.278 10 0 ACAERN CC(C)[C@@H](O)Cn1cnc([C@H](C)[NH3+])n1 300828868 571970743 /nfs/dbraw/zinc/97/07/43/571970743.db2.gz CBDYXSQSGULFJG-YUMQZZPRSA-N 0 0 198.270 0.315 10 0 ACAERN CC(=O)Nc1ncccc1C(N)=O 32203560 571970775 /nfs/dbraw/zinc/97/07/75/571970775.db2.gz PDPSQGADXVKVME-UHFFFAOYSA-N 0 0 179.179 0.139 10 0 ACAERN CC[C@@H](C)NN(C)C 32211932 571970795 /nfs/dbraw/zinc/97/07/95/571970795.db2.gz JNQHRUNRCVMHQV-ZCFIWIBFSA-N 0 0 116.208 0.851 10 0 ACAERN C[C@@H](O)C[C@H]1OC(C)(C)O[C@@H]1CO 32210573 571970811 /nfs/dbraw/zinc/97/08/11/571970811.db2.gz YTYMSGQAONRDAM-BWZBUEFSSA-N 0 0 190.239 0.270 10 0 ACAERN CC(=O)N1C2CCN1CC2 32218476 571970815 /nfs/dbraw/zinc/97/08/15/571970815.db2.gz AZBIOWCMVWKAOO-UHFFFAOYSA-N 0 0 140.186 0.228 10 0 ACAERN CCn1nncc1[C@@](C)(O)CCOC 300828513 571970837 /nfs/dbraw/zinc/97/08/37/571970837.db2.gz HYNZZWWDDOJTAG-VIFPVBQESA-N 0 0 199.254 0.542 10 0 ACAERN Cc1cc(=O)cc(C)n1CCO 32206778 571970846 /nfs/dbraw/zinc/97/08/46/571970846.db2.gz KYUIJOCOCXMYBR-UHFFFAOYSA-N 0 0 167.208 0.457 10 0 ACAERN NC(=O)c1ncnc2ccccc12 32211616 571971608 /nfs/dbraw/zinc/97/16/08/571971608.db2.gz CBFHHXZSENSSMA-UHFFFAOYSA-N 0 0 173.175 0.729 10 0 ACAERN CC(C)[C@H](O)Cn1cnc([C@@H](C)[NH3+])n1 300828861 571971623 /nfs/dbraw/zinc/97/16/23/571971623.db2.gz CBDYXSQSGULFJG-HTQZYQBOSA-N 0 0 198.270 0.315 10 0 ACAERN O[C@H]1OC[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12 32216546 571971658 /nfs/dbraw/zinc/97/16/58/571971658.db2.gz MSPXLDIYOLJENY-ULHDWMFZSA-N 0 0 152.193 0.773 10 0 ACAERN CCOC(=O)COc1ncccn1 113553134 572034969 /nfs/dbraw/zinc/03/49/69/572034969.db2.gz OJYQCZSEBGOXMX-UHFFFAOYSA-N 0 0 182.179 0.419 10 0 ACAERN Cc1cnc(CN2CC(C)(O)C2)nc1 687763134 571973481 /nfs/dbraw/zinc/97/34/81/571973481.db2.gz ZIKVIPDRJPKJEE-UHFFFAOYSA-N 0 0 193.250 0.352 10 0 ACAERN O=C1CCN1c1nccs1 32230207 571973489 /nfs/dbraw/zinc/97/34/89/571973489.db2.gz CCBLADXHKQXMMN-UHFFFAOYSA-N 0 0 154.194 0.880 10 0 ACAERN O=c1cccc2nccncc1-2 139741093 571973803 /nfs/dbraw/zinc/97/38/03/571973803.db2.gz KSSXNHGPIDAUAS-UHFFFAOYSA-N 0 0 158.160 0.942 10 0 ACAERN Cc1ncnc2[nH]c(=O)cnc12 33845972 572039390 /nfs/dbraw/zinc/03/93/90/572039390.db2.gz DXWXYHAWBYBBQQ-UHFFFAOYSA-N 0 0 162.152 0.022 10 0 ACAERN Cn1c(=S)[nH]c2c[nH]c(=O)nc21 139764365 571973837 /nfs/dbraw/zinc/97/38/37/571973837.db2.gz WVWGRUZOGDWOGM-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN OC[C@H]1CC=CC[C@H]1O 32225128 571973838 /nfs/dbraw/zinc/97/38/38/571973838.db2.gz LDMQJPMKGCKSPM-RNFRBKRXSA-N 0 0 128.171 0.306 10 0 ACAERN O=C([O-])C[N@@H+]1[C@H]2CC[C@@H]1CC(=O)C2 139725617 571974181 /nfs/dbraw/zinc/97/41/81/571974181.db2.gz USMMDIJFJYXNLQ-KNVOCYPGSA-N 0 0 183.207 0.267 10 0 ACAERN CO[C@H]1CC[C@H](NC(=O)CC(C)=O)C1 234837003 571974191 /nfs/dbraw/zinc/97/41/91/571974191.db2.gz QNICQFJKISRYSS-IUCAKERBSA-N 0 0 199.250 0.649 10 0 ACAERN CCC1=NNCC1 32227784 571974211 /nfs/dbraw/zinc/97/42/11/571974211.db2.gz WYAQEFBMDQTMID-UHFFFAOYSA-N 0 0 98.149 0.746 10 0 ACAERN CCO[C@@H]1C=C[C@H](NC(C)=O)[C@@H](C)O1 32229306 571974230 /nfs/dbraw/zinc/97/42/30/571974230.db2.gz LGMGOMNUQDTCQT-JEZHCXPESA-N 0 0 199.250 0.829 10 0 ACAERN O=Cc1cc2oc3c(n2n1)CCOC3 139816917 571974239 /nfs/dbraw/zinc/97/42/39/571974239.db2.gz ZIHSUWSBGLGENZ-UHFFFAOYSA-N 0 0 192.174 0.813 10 0 ACAERN COC(=O)[C@@H]1[C@H]2C(=O)CCC[C@H]21 32225967 571974254 /nfs/dbraw/zinc/97/42/54/571974254.db2.gz CBQPOZUMQGMCPK-NJUXHZRNSA-N 0 0 168.192 0.775 10 0 ACAERN CCO[C@H]1O[C@H](C)C=C[C@@H]1NC(C)=O 32227648 571974257 /nfs/dbraw/zinc/97/42/57/571974257.db2.gz ZAAWSHJVYXMWFI-JEZHCXPESA-N 0 0 199.250 0.829 10 0 ACAERN O=C1C[C@@H](CSCCO)O1 196420509 571974260 /nfs/dbraw/zinc/97/42/60/571974260.db2.gz IDPXKYJFJUFRSP-YFKPBYRVSA-N 0 0 162.210 0.027 10 0 ACAERN CC[C@H]([NH3+])[C@H](C)C(=O)[O-] 13355551 571979368 /nfs/dbraw/zinc/97/93/68/571979368.db2.gz HHYPRPNZBGFQPK-WHFBIAKZSA-N 0 0 131.175 0.444 10 0 ACAERN CC1([NH2+]C[C@@H](N)C(=O)[O-])CCCC1 81123246 571979377 /nfs/dbraw/zinc/97/93/77/571979377.db2.gz QSIVZVVEWIEBIY-SSDOTTSWSA-N 0 0 186.255 0.321 10 0 ACAERN CCn1nncc1NC[C@H](C)OC 300834945 571979378 /nfs/dbraw/zinc/97/93/78/571979378.db2.gz HVAYRWYPFUBNCY-ZETCQYMHSA-N 0 0 184.243 0.745 10 0 ACAERN COCCOC[C@H](O)C=C(C)C 234858118 571979388 /nfs/dbraw/zinc/97/93/88/571979388.db2.gz ISBVWMPFRDOZPM-SECBINFHSA-N 0 0 174.240 0.977 10 0 ACAERN CCC[C@H](C)[NH2+]C[C@@H](N)C(=O)[O-] 81122006 571979404 /nfs/dbraw/zinc/97/94/04/571979404.db2.gz GIRLYBOXEGQHSB-NKWVEPMBSA-N 0 0 174.244 0.177 10 0 ACAERN C[C@@H](CCC(=O)[O-])[N@H+](C)CCCO 300835965 571979439 /nfs/dbraw/zinc/97/94/39/571979439.db2.gz PSJUOIGZSIIFNE-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN CCC(CC)CO[C@H](C[NH3+])C(=O)[O-] 300835074 571979444 /nfs/dbraw/zinc/97/94/44/571979444.db2.gz IKMODLDESFNONB-MRVPVSSYSA-N 0 0 189.255 0.851 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H](C)C(C)C 13351791 571979458 /nfs/dbraw/zinc/97/94/58/571979458.db2.gz APNZXFAZHQHILW-BQBZGAKWSA-N 0 0 159.229 0.951 10 0 ACAERN CC(C)C[C@@H](C)[NH2+]C[C@@H](N)C(=O)[O-] 81122463 571979464 /nfs/dbraw/zinc/97/94/64/571979464.db2.gz PQKMFIYIHQDXJZ-HTQZYQBOSA-N 0 0 188.271 0.423 10 0 ACAERN CCn1nncc1N(CCO)C(C)C 300835822 571979842 /nfs/dbraw/zinc/97/98/42/571979842.db2.gz HZPDGFWFGFVUKN-UHFFFAOYSA-N 0 0 198.270 0.505 10 0 ACAERN CCn1nncc1N(C)CC[C@@H](C)O 300835026 571979844 /nfs/dbraw/zinc/97/98/44/571979844.db2.gz HXDKPVABYRQDNS-MRVPVSSYSA-N 0 0 198.270 0.505 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1CC=CC1 13347768 571979867 /nfs/dbraw/zinc/97/98/67/571979867.db2.gz RPCCYCFYTTUSNO-ZCFIWIBFSA-N 0 0 141.170 0.365 10 0 ACAERN C[C@@H](NC=O)[C@H](O)c1ccccc1 13356642 571979914 /nfs/dbraw/zinc/97/99/14/571979914.db2.gz QFNZWJWWABAZNV-SCZZXKLOSA-N 0 0 179.219 0.855 10 0 ACAERN COCC1(CC(=O)N(C)OC)CC1 401235155 757143907 /nfs/dbraw/zinc/14/39/07/757143907.db2.gz DYZHMHJPFDZFQB-UHFFFAOYSA-N 0 0 187.239 0.823 10 0 ACAERN CC[S@@](=O)NC[C@H]1CCOC1 687777632 572042813 /nfs/dbraw/zinc/04/28/13/572042813.db2.gz KJKHDXGIPZVSIU-RDDDGLTNSA-N 0 0 177.269 0.296 10 0 ACAERN Nc1cnc(OCCCCCO)nc1 300838752 571979953 /nfs/dbraw/zinc/97/99/53/571979953.db2.gz GJGVIVXXXDQPFQ-UHFFFAOYSA-N 0 0 197.238 0.600 10 0 ACAERN CO[C@H](C(C)C)[C@H]([NH3+])C(=O)[O-] 13353599 571979990 /nfs/dbraw/zinc/97/99/90/571979990.db2.gz RQIFEKQYPCBUNV-NTSWFWBYSA-N 0 0 161.201 0.069 10 0 ACAERN C[C@H](O)C[NH2+]Cc1occc1C(=O)[O-] 235543749 571979996 /nfs/dbraw/zinc/97/99/96/571979996.db2.gz PYUCOHLNALYRGK-LURJTMIESA-N 0 0 199.206 0.448 10 0 ACAERN CCOC(=O)CCCNC(N)=S 81134443 571981047 /nfs/dbraw/zinc/98/10/47/571981047.db2.gz SNYVTNPPDABWHF-UHFFFAOYSA-N 0 0 190.268 0.163 10 0 ACAERN CO[C@@H]1C[C@@H](C)O[C@@H](OC)[C@H]1O 13453701 571981105 /nfs/dbraw/zinc/98/11/05/571981105.db2.gz LOYFMRVEBZCEAP-OOJXKGFFSA-N 0 0 176.212 0.144 10 0 ACAERN CCON(CC)C(=O)COC 401191697 757148846 /nfs/dbraw/zinc/14/88/46/757148846.db2.gz BHCCHMDUOGNGPH-UHFFFAOYSA-N 0 0 161.201 0.433 10 0 ACAERN OCC1=C[C@@H]2OC=C[C@H]2[C@@H]1CO 13410222 571981120 /nfs/dbraw/zinc/98/11/20/571981120.db2.gz OHHCFPNVYBOGQI-YIZRAAEISA-N 0 0 168.192 0.056 10 0 ACAERN COCC1(CC(=O)NOC)CC1 401231422 757149157 /nfs/dbraw/zinc/14/91/57/757149157.db2.gz BUUALDKTMUUZFI-UHFFFAOYSA-N 0 0 173.212 0.481 10 0 ACAERN CC(=O)[C@H](CCO)C[C@@H](O)C(C)C 300909378 572043686 /nfs/dbraw/zinc/04/36/86/572043686.db2.gz RNGXUKHSZWFCRB-NXEZZACHSA-N 0 0 188.267 0.981 10 0 ACAERN CCN[C@H](CN1CCC1)C(F)F 687702975 572043687 /nfs/dbraw/zinc/04/36/87/572043687.db2.gz XWAUYBMVQILTNU-SSDOTTSWSA-N 0 0 178.226 0.935 10 0 ACAERN C[S@@](=O)CCNOC1CCCC1 400703494 571981146 /nfs/dbraw/zinc/98/11/46/571981146.db2.gz PQOOFYWJJQZSIG-GFCCVEGCSA-N 0 0 191.296 0.829 10 0 ACAERN Cc1cc(=O)n2cc(N)sc2n1 41201601 571981151 /nfs/dbraw/zinc/98/11/51/571981151.db2.gz WJKIRMHHDMUCEB-UHFFFAOYSA-N 0 0 181.220 0.647 10 0 ACAERN Cc1nc(N(C)CCCO)cc(N)[nH+]1 300838103 571981190 /nfs/dbraw/zinc/98/11/90/571981190.db2.gz QEALTYDEHDGJIH-UHFFFAOYSA-N 0 0 196.254 0.186 10 0 ACAERN CO[C@H]1[C@H](O)C[C@H](OC)O[C@@H]1C 13453111 571981217 /nfs/dbraw/zinc/98/12/17/571981217.db2.gz WKARRAVJAZXIRO-WCTZXXKLSA-N 0 0 176.212 0.144 10 0 ACAERN CSCC[NH2+][C@H]1CC[C@@H]1C(=O)[O-] 235054175 572043709 /nfs/dbraw/zinc/04/37/09/572043709.db2.gz PACIMBXRHCNPCM-BQBZGAKWSA-N 0 0 189.280 0.802 10 0 ACAERN Cc1ccc([C@@](C)(O)CNN)cc1 41201462 571981237 /nfs/dbraw/zinc/98/12/37/571981237.db2.gz BZUOBIAMZKNGMG-JTQLQIEISA-N 0 0 180.251 0.666 10 0 ACAERN Cc1cnnc(N[C@H]2CO[C@@H](C)C2)c1 402063340 757152629 /nfs/dbraw/zinc/15/26/29/757152629.db2.gz VEIYULJSFNMKNT-DTWKUNHWSA-N 0 0 193.250 0.796 10 0 ACAERN CCONCc1cnoc1 70268962 571981262 /nfs/dbraw/zinc/98/12/62/571981262.db2.gz ADPDPEXJPRMXKY-UHFFFAOYSA-N 0 0 142.158 0.716 10 0 ACAERN C[NH2+][C@H](CCc1ccccn1)C(=O)[O-] 219430838 571981271 /nfs/dbraw/zinc/98/12/71/571981271.db2.gz PLJXNFJFHIPNLG-SECBINFHSA-N 0 0 194.234 0.687 10 0 ACAERN CCCOCCO[C@H](CC)C(N)=O 82528793 572045916 /nfs/dbraw/zinc/04/59/16/572045916.db2.gz QQHRADBZWSAERX-MRVPVSSYSA-N 0 0 189.255 0.694 10 0 ACAERN Nc1ccccc1C[C@H]([NH3+])CC(=O)[O-] 113491250 571982567 /nfs/dbraw/zinc/98/25/67/571982567.db2.gz NVTQFFRYWDETJL-QMMMGPOBSA-N 0 0 194.234 0.613 10 0 ACAERN C[C@@H]1Oc2cccc(O)c2C(=O)[C@H]1O 13459755 571982587 /nfs/dbraw/zinc/98/25/87/571982587.db2.gz COBAEYCUCRUGRP-CDUCUWFYSA-N 0 0 194.186 0.717 10 0 ACAERN C[C@@H](O)C[C@]1(C)CO1 196432190 571982595 /nfs/dbraw/zinc/98/25/95/571982595.db2.gz YRDQUARXBVPFEL-PHDIDXHHSA-N 0 0 116.160 0.546 10 0 ACAERN COc1ccc([C@@H](NN)C(C)C)nn1 234876825 571982605 /nfs/dbraw/zinc/98/26/05/571982605.db2.gz QMCVNKHVXNEIOZ-VIFPVBQESA-N 0 0 196.254 0.646 10 0 ACAERN Cc1cnnc(N[C@@H]2CO[C@H](C)C2)c1 402063339 757155313 /nfs/dbraw/zinc/15/53/13/757155313.db2.gz VEIYULJSFNMKNT-BDAKNGLRSA-N 0 0 193.250 0.796 10 0 ACAERN OCC1=CC[C@@H]2C=CO[C@H](O)[C@H]12 13435015 571983178 /nfs/dbraw/zinc/98/31/78/571983178.db2.gz BNECCFLDWXPPLQ-YEPSODPASA-N 0 0 168.192 0.404 10 0 ACAERN OCC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)C2 196432322 571983930 /nfs/dbraw/zinc/98/39/30/571983930.db2.gz NQDLXUUYLWVBLE-UYXSQOIJSA-N 0 0 156.225 0.776 10 0 ACAERN Cc1cnnc(N[C@@H]2CO[C@@H](C)C2)c1 402063341 757158268 /nfs/dbraw/zinc/15/82/68/757158268.db2.gz VEIYULJSFNMKNT-IUCAKERBSA-N 0 0 193.250 0.796 10 0 ACAERN CCCC[C@H](O)[C@@H]1CNC(=O)C1 114020200 571984857 /nfs/dbraw/zinc/98/48/57/571984857.db2.gz SOBYBHUQBGPCKZ-YUMQZZPRSA-N 0 0 171.240 0.674 10 0 ACAERN CC(C)[C@@H]1OC(=O)N[C@@H]1CO 39103616 571984866 /nfs/dbraw/zinc/98/48/66/571984866.db2.gz JEWAVIAAMJCPAG-RITPCOANSA-N 0 0 159.185 0.112 10 0 ACAERN CCc1ncc(CO)c(C=O)c1O 13515851 571985599 /nfs/dbraw/zinc/98/55/99/571985599.db2.gz PZHRQBWPUKUERR-UHFFFAOYSA-N 0 0 181.191 0.654 10 0 ACAERN CCCCC[C@@](C)(O)c1nnnn1C 687887335 572048420 /nfs/dbraw/zinc/04/84/20/572048420.db2.gz YELGJRYZUIVNON-SECBINFHSA-N 0 0 198.270 0.998 10 0 ACAERN CC(C)[C@@H](O)Cn1ccnc1C[NH3+] 300849234 571985656 /nfs/dbraw/zinc/98/56/56/571985656.db2.gz GVXBLRZVYAHBOW-QMMMGPOBSA-N 0 0 183.255 0.359 10 0 ACAERN Cc1cnnc(N[C@H]2CO[C@H](C)C2)c1 402063342 757161461 /nfs/dbraw/zinc/16/14/61/757161461.db2.gz VEIYULJSFNMKNT-RKDXNWHRSA-N 0 0 193.250 0.796 10 0 ACAERN C[C@H](O)C(=O)c1cccc(O)c1 13534414 571985660 /nfs/dbraw/zinc/98/56/60/571985660.db2.gz OCDGHCYKECUJCW-LURJTMIESA-N 0 0 166.176 0.956 10 0 ACAERN CC(C)[C@H](O)Cn1ccnc1C[NH3+] 300849231 571985678 /nfs/dbraw/zinc/98/56/78/571985678.db2.gz GVXBLRZVYAHBOW-MRVPVSSYSA-N 0 0 183.255 0.359 10 0 ACAERN NS(=O)(=O)C/C=C/c1ccccc1 13528730 571985684 /nfs/dbraw/zinc/98/56/84/571985684.db2.gz FBQNAVYAOIJADV-QPJJXVBHSA-N 0 0 197.259 0.988 10 0 ACAERN CC(C)C[C@H]([NH3+])C(=O)[S-] 13536635 571985691 /nfs/dbraw/zinc/98/56/91/571985691.db2.gz DHTNOUONHCPNOQ-YFKPBYRVSA-N 0 0 147.243 0.816 10 0 ACAERN CCO[C@@H](C)C(=O)c1cnnn1CC 300847280 571985693 /nfs/dbraw/zinc/98/56/93/571985693.db2.gz KMOKHUAOMZRAFZ-ZETCQYMHSA-N 0 0 197.238 0.906 10 0 ACAERN CO[C@@H]1C=CO[C@H](C)[C@H]1O 13463122 571985696 /nfs/dbraw/zinc/98/56/96/571985696.db2.gz LKUYCKVMVSTQSU-FSDSQADBSA-N 0 0 144.170 0.295 10 0 ACAERN C[C@@H](O)C(=O)c1ccccn1 13534595 571985743 /nfs/dbraw/zinc/98/57/43/571985743.db2.gz AZKNOXJKLALZQU-ZCFIWIBFSA-N 0 0 151.165 0.645 10 0 ACAERN C[C@@H](O)C(=O)c1ccc(O)cc1 13534468 571985750 /nfs/dbraw/zinc/98/57/50/571985750.db2.gz AKILHCICTAEFLU-ZCFIWIBFSA-N 0 0 166.176 0.956 10 0 ACAERN C[C@H](O)C(=O)c1ccc(O)cc1 13534472 571985756 /nfs/dbraw/zinc/98/57/56/571985756.db2.gz AKILHCICTAEFLU-LURJTMIESA-N 0 0 166.176 0.956 10 0 ACAERN OC1(CNc2nccnc2F)CCC1 402587285 757163696 /nfs/dbraw/zinc/16/36/96/757163696.db2.gz BMFSJSSAGQIMAV-UHFFFAOYSA-N 0 0 197.213 0.365 10 0 ACAERN CCC[C@@H](COC)NS(C)(=O)=O 81572473 571985761 /nfs/dbraw/zinc/98/57/61/571985761.db2.gz UEQAXUNDVLSAHN-ZETCQYMHSA-N 0 0 195.284 0.351 10 0 ACAERN CC[C@H](CO)N(C)c1nccnc1F 402689259 757164181 /nfs/dbraw/zinc/16/41/81/757164181.db2.gz AWJCTXZTFGKCFR-SSDOTTSWSA-N 0 0 199.229 0.823 10 0 ACAERN CC(C)[C@H]1OC(=O)N[C@@H]1CO 39103614 571985777 /nfs/dbraw/zinc/98/57/77/571985777.db2.gz JEWAVIAAMJCPAG-PHDIDXHHSA-N 0 0 159.185 0.112 10 0 ACAERN CC(C)OCCNc1nccnc1F 402635503 757164286 /nfs/dbraw/zinc/16/42/86/757164286.db2.gz CEJIZYNNRLNRRC-UHFFFAOYSA-N 0 0 199.229 0.875 10 0 ACAERN O[C@H](CNc1nccnc1F)C1CC1 402587171 757164376 /nfs/dbraw/zinc/16/43/76/757164376.db2.gz IOBJCTPJXRVIEM-SSDOTTSWSA-N 0 0 197.213 0.220 10 0 ACAERN OC1CCN(c2nccnc2F)CC1 402610678 757164407 /nfs/dbraw/zinc/16/44/07/757164407.db2.gz WTBXBKISECBXJG-UHFFFAOYSA-N 0 0 197.213 0.577 10 0 ACAERN OCCN(c1nccnc1F)C1CC1 402583690 757164441 /nfs/dbraw/zinc/16/44/41/757164441.db2.gz GINIOTLFACEVJW-UHFFFAOYSA-N 0 0 197.213 0.577 10 0 ACAERN CC(C)C1OC[C@@H]2N[C@H]2CO1 39103496 571986451 /nfs/dbraw/zinc/98/64/51/571986451.db2.gz AXFFCRVQWFKEBV-BQBZGAKWSA-N 0 0 157.213 0.356 10 0 ACAERN O[C@H]1CCCN(c2nccnc2F)C1 402596535 757164573 /nfs/dbraw/zinc/16/45/73/757164573.db2.gz OSYYEJJZDWJELJ-ZETCQYMHSA-N 0 0 197.213 0.577 10 0 ACAERN C[C@@H]1NCC(=O)N(CC(C)(C)C)C1=O 713174444 571986461 /nfs/dbraw/zinc/98/64/61/571986461.db2.gz LOOMLPOIIPAQRZ-ZETCQYMHSA-N 0 0 198.266 0.379 10 0 ACAERN COC1(Cn2cncc2CO)CCC1 234887298 571986464 /nfs/dbraw/zinc/98/64/64/571986464.db2.gz YRASGBJCLGCXOW-UHFFFAOYSA-N 0 0 196.250 0.945 10 0 ACAERN C[C@H](CCCO)Nc1nccnc1F 402662598 757164730 /nfs/dbraw/zinc/16/47/30/757164730.db2.gz OXWWKJIAQBWRLJ-SSDOTTSWSA-N 0 0 199.229 0.611 10 0 ACAERN C[C@H]1CN(c2nccnc2F)C[C@@H]1O 402690021 757164766 /nfs/dbraw/zinc/16/47/66/757164766.db2.gz LHKCZKGVQGBKGR-BQBZGAKWSA-N 0 0 197.213 0.433 10 0 ACAERN CCC1(O)CN(c2nccnc2F)C1 402677678 757164830 /nfs/dbraw/zinc/16/48/30/757164830.db2.gz GECOAWDNTHHUNJ-UHFFFAOYSA-N 0 0 197.213 0.577 10 0 ACAERN Cc1cnoc1C(=O)N(C)CCCO 300851400 571986467 /nfs/dbraw/zinc/98/64/67/571986467.db2.gz SVRBQMRZFXDAHW-UHFFFAOYSA-N 0 0 198.222 0.437 10 0 ACAERN CC[C@@H](COC)Nc1nccnc1F 402663351 757164894 /nfs/dbraw/zinc/16/48/94/757164894.db2.gz PIRBPBUOXHGEMV-ZETCQYMHSA-N 0 0 199.229 0.875 10 0 ACAERN C[C@@]1(O)CCN(c2nccnc2F)C1 402624760 757164926 /nfs/dbraw/zinc/16/49/26/757164926.db2.gz WURRDUZFDDDEBS-SECBINFHSA-N 0 0 197.213 0.577 10 0 ACAERN CC(C)[C@@]1(C)OC[C@@H](CO)O1 39103700 571986470 /nfs/dbraw/zinc/98/64/70/571986470.db2.gz CFTNVWBZJMPURE-SFYZADRCSA-N 0 0 160.213 0.766 10 0 ACAERN OCC1(Nc2nccnc2F)CCC1 402587799 757164956 /nfs/dbraw/zinc/16/49/56/757164956.db2.gz JDRVDTBQSGUBRW-UHFFFAOYSA-N 0 0 197.213 0.365 10 0 ACAERN CN(c1nccnc1F)[C@@H]1CCOC1 402604724 757164977 /nfs/dbraw/zinc/16/49/77/757164977.db2.gz SZMUVUIWNPRBOY-SSDOTTSWSA-N 0 0 197.213 0.841 10 0 ACAERN CO[C@H]1CCN(c2nccnc2F)C1 402598942 757165010 /nfs/dbraw/zinc/16/50/10/757165010.db2.gz JMPWHZVLPGBYOC-ZETCQYMHSA-N 0 0 197.213 0.841 10 0 ACAERN C[C@H]1COCCN1c1nccnc1F 402580327 757165070 /nfs/dbraw/zinc/16/50/70/757165070.db2.gz CPVJEWGMRMHFER-ZETCQYMHSA-N 0 0 197.213 0.841 10 0 ACAERN CC[C@H](OC)C1=NC(C)(C)C(=O)N1 234038244 572051365 /nfs/dbraw/zinc/05/13/65/572051365.db2.gz GTAMXOBVZQAUAH-LURJTMIESA-N 0 0 184.239 0.718 10 0 ACAERN C[C@H](O)CCN(C)c1nccnc1F 402642023 757165288 /nfs/dbraw/zinc/16/52/88/757165288.db2.gz FLCWUKQHDMVGED-ZETCQYMHSA-N 0 0 199.229 0.823 10 0 ACAERN Cc1nocc1C(=O)N1CCCO1 402634388 757165406 /nfs/dbraw/zinc/16/54/06/757165406.db2.gz GIIBELUCONZROF-UHFFFAOYSA-N 0 0 182.179 0.761 10 0 ACAERN COCCN(C)c1nccnc1F 402727853 757165427 /nfs/dbraw/zinc/16/54/27/757165427.db2.gz AUXATNQBEASRPI-UHFFFAOYSA-N 0 0 185.202 0.698 10 0 ACAERN C[C@@H](O)CCNc1nccnc1F 402729217 757165513 /nfs/dbraw/zinc/16/55/13/757165513.db2.gz BRPNKAWGEWWGSM-ZCFIWIBFSA-N 0 0 185.202 0.799 10 0 ACAERN CC(=O)NC(NC(C)=O)C(C)C 196162522 571986503 /nfs/dbraw/zinc/98/65/03/571986503.db2.gz GAUVRKHVCLNMPJ-UHFFFAOYSA-N 0 0 172.228 0.241 10 0 ACAERN CC[C@@H]1N=C(N)O[C@H]1CC 13588713 571986504 /nfs/dbraw/zinc/98/65/04/571986504.db2.gz KYKDCIRQVPPSOP-WDSKDSINSA-N 0 0 142.202 0.889 10 0 in-vivo ACAERN COCC[C@@H](C)Nc1nccnc1F 402665402 757165890 /nfs/dbraw/zinc/16/58/90/757165890.db2.gz QJFDZRDSKYZLJT-SSDOTTSWSA-N 0 0 199.229 0.875 10 0 ACAERN C[C@H]1C[C@H](Nc2nccnc2F)CO1 402668008 757165990 /nfs/dbraw/zinc/16/59/90/757165990.db2.gz RPARMLXBTLXDLD-BQBZGAKWSA-N 0 0 197.213 0.627 10 0 ACAERN CCC[C@@H](O)CNc1nccnc1F 402646365 757166018 /nfs/dbraw/zinc/16/60/18/757166018.db2.gz HHASBMREROUJKT-SSDOTTSWSA-N 0 0 199.229 0.611 10 0 ACAERN Fc1nccnc1N[C@@H]1CCCOC1 402583062 757166025 /nfs/dbraw/zinc/16/60/25/757166025.db2.gz FVFQUAXGSHFZNI-SSDOTTSWSA-N 0 0 197.213 0.629 10 0 ACAERN OC[C@H]1CCCN1c1nccnc1F 402593950 757166033 /nfs/dbraw/zinc/16/60/33/757166033.db2.gz NGJYJRJYEAFEOX-SSDOTTSWSA-N 0 0 197.213 0.577 10 0 ACAERN Fc1nccnc1N1CCCOCC1 402615370 757166072 /nfs/dbraw/zinc/16/60/72/757166072.db2.gz ZEFGOQMFKHBWGK-UHFFFAOYSA-N 0 0 197.213 0.842 10 0 ACAERN C[C@H](CO)[C@H](C)Nc1nccnc1F 402651250 757166138 /nfs/dbraw/zinc/16/61/38/757166138.db2.gz JQJSYAMPMLTDER-RQJHMYQMSA-N 0 0 199.229 0.466 10 0 ACAERN C[C@@H]1CN(c2nccnc2F)C[C@@H]1O 402690028 757166192 /nfs/dbraw/zinc/16/61/92/757166192.db2.gz LHKCZKGVQGBKGR-RQJHMYQMSA-N 0 0 197.213 0.433 10 0 ACAERN O[C@@H](CNc1nccnc1F)C1CC1 402587172 757166212 /nfs/dbraw/zinc/16/62/12/757166212.db2.gz IOBJCTPJXRVIEM-ZETCQYMHSA-N 0 0 197.213 0.220 10 0 ACAERN C[C@H](O)C(C)(C)Nc1nccnc1F 402647268 757166226 /nfs/dbraw/zinc/16/62/26/757166226.db2.gz HVFWUNGJPYRSEP-LURJTMIESA-N 0 0 199.229 0.609 10 0 ACAERN CCN(CCO)c1nccnc1F 402729813 757166251 /nfs/dbraw/zinc/16/62/51/757166251.db2.gz BXCLZYPEJLVNQV-UHFFFAOYSA-N 0 0 185.202 0.434 10 0 ACAERN C[C@@H]1C[C@H](Nc2nccnc2F)CO1 402668011 757166277 /nfs/dbraw/zinc/16/62/77/757166277.db2.gz RPARMLXBTLXDLD-RQJHMYQMSA-N 0 0 197.213 0.627 10 0 ACAERN C[C@@H](CC(F)(F)F)C(=O)NCCO 402567918 757166336 /nfs/dbraw/zinc/16/63/36/757166336.db2.gz MXDOWECYAWTXIY-YFKPBYRVSA-N 0 0 199.172 0.683 10 0 ACAERN Fc1nccnc1NC[C@H]1CCCO1 402606804 757166393 /nfs/dbraw/zinc/16/63/93/757166393.db2.gz UQXDPPMMHDTCNG-SSDOTTSWSA-N 0 0 197.213 0.629 10 0 ACAERN CC(C)N1NCC[C@@H]1C 39095902 571986563 /nfs/dbraw/zinc/98/65/63/571986563.db2.gz YKCWMZOILWVMJJ-ZETCQYMHSA-N 0 0 128.219 0.994 10 0 ACAERN CCCN(CCO)c1nccnc1F 402676559 757166636 /nfs/dbraw/zinc/16/66/36/757166636.db2.gz VFXXWSPMUCAAAQ-UHFFFAOYSA-N 0 0 199.229 0.824 10 0 ACAERN CC(C)[C@]1(C)OC(=O)C=C1N 39103370 571986570 /nfs/dbraw/zinc/98/65/70/571986570.db2.gz QWSWSFLFZWHZQF-QMMMGPOBSA-N 0 0 155.197 0.801 10 0 ACAERN CC[C@@](C)(CO)Nc1nccnc1F 402633261 757166776 /nfs/dbraw/zinc/16/67/76/757166776.db2.gz BAVOUYPXDNYZIW-VIFPVBQESA-N 0 0 199.229 0.611 10 0 ACAERN CO[C@@H]1CCN(c2nccnc2F)C1 402598941 757166856 /nfs/dbraw/zinc/16/68/56/757166856.db2.gz JMPWHZVLPGBYOC-SSDOTTSWSA-N 0 0 197.213 0.841 10 0 ACAERN C[C@]1(Nc2nccnc2F)CCOC1 402614090 757166933 /nfs/dbraw/zinc/16/69/33/757166933.db2.gz YPOHOMXQTGXXDX-VIFPVBQESA-N 0 0 197.213 0.629 10 0 ACAERN COC(=O)CCNc1nccnc1F 402652660 757167035 /nfs/dbraw/zinc/16/70/35/757167035.db2.gz KIECGEFQEFJIEY-UHFFFAOYSA-N 0 0 199.185 0.591 10 0 ACAERN CC(C)[C@H]1COC(=O)[C@@H]1CO 39103581 571986593 /nfs/dbraw/zinc/98/65/93/571986593.db2.gz COACMLXZJFLTOR-RNFRBKRXSA-N 0 0 158.197 0.424 10 0 ACAERN C[C@@H]1CN(c2nccnc2F)C[C@H]1O 402690025 757167297 /nfs/dbraw/zinc/16/72/97/757167297.db2.gz LHKCZKGVQGBKGR-RNFRBKRXSA-N 0 0 197.213 0.433 10 0 ACAERN CN(CCCCO)c1nccnc1F 402758711 757167321 /nfs/dbraw/zinc/16/73/21/757167321.db2.gz OENWEKGUXSBDKQ-UHFFFAOYSA-N 0 0 199.229 0.824 10 0 ACAERN C[C@H]1CN(c2nccnc2F)CCO1 402610591 757167384 /nfs/dbraw/zinc/16/73/84/757167384.db2.gz WQUKUHADRQITKC-ZETCQYMHSA-N 0 0 197.213 0.841 10 0 ACAERN Fc1nccnc1N[C@H]1CCCOC1 402583065 757167480 /nfs/dbraw/zinc/16/74/80/757167480.db2.gz FVFQUAXGSHFZNI-ZETCQYMHSA-N 0 0 197.213 0.629 10 0 ACAERN CC[C@@H](CNc1nccnc1F)OC 402636521 757167492 /nfs/dbraw/zinc/16/74/92/757167492.db2.gz CPSBCQJTIZOFHS-ZETCQYMHSA-N 0 0 199.229 0.875 10 0 ACAERN C[C@@H](O)CCN(C)c1nccnc1F 402642020 757167498 /nfs/dbraw/zinc/16/74/98/757167498.db2.gz FLCWUKQHDMVGED-SSDOTTSWSA-N 0 0 199.229 0.823 10 0 ACAERN CCC[C@H](O)CNc1nccnc1F 402646368 757167506 /nfs/dbraw/zinc/16/75/06/757167506.db2.gz HHASBMREROUJKT-ZETCQYMHSA-N 0 0 199.229 0.611 10 0 ACAERN CC[C@H](CNc1nccnc1F)OC 402636519 757167551 /nfs/dbraw/zinc/16/75/51/757167551.db2.gz CPSBCQJTIZOFHS-SSDOTTSWSA-N 0 0 199.229 0.875 10 0 ACAERN CC(C)N(CCO)c1nccnc1F 402659042 757167588 /nfs/dbraw/zinc/16/75/88/757167588.db2.gz NGJOEYYYWCXECK-UHFFFAOYSA-N 0 0 199.229 0.823 10 0 ACAERN C[C@H](CCO)CNc1nccnc1F 402677350 757167694 /nfs/dbraw/zinc/16/76/94/757167694.db2.gz VNGVEJHRLDATKP-SSDOTTSWSA-N 0 0 199.229 0.468 10 0 ACAERN CC(C)[C@@H](CO)Nc1nccnc1F 402642661 757167824 /nfs/dbraw/zinc/16/78/24/757167824.db2.gz FQBFQGXWKKDIBS-SSDOTTSWSA-N 0 0 199.229 0.466 10 0 ACAERN O=c1cc(C2CC2)on1CO 34075579 572052347 /nfs/dbraw/zinc/05/23/47/572052347.db2.gz UZLJNLQCVNNLLN-UHFFFAOYSA-N 0 0 155.153 0.269 10 0 ACAERN CC[C@@H]1N=C(N)O[C@@H]1C 13588706 571986954 /nfs/dbraw/zinc/98/69/54/571986954.db2.gz KHXXSTHNMREFPM-UHNVWZDZSA-N 0 0 128.175 0.498 10 0 ACAERN CCOc1nc(O)nc(=S)s1 196165054 571986971 /nfs/dbraw/zinc/98/69/71/571986971.db2.gz YXJBHYGXZACALG-UHFFFAOYSA-N 0 0 190.249 0.960 10 0 ACAERN CCC[C@H](COC)NS(C)(=O)=O 81572476 571986972 /nfs/dbraw/zinc/98/69/72/571986972.db2.gz UEQAXUNDVLSAHN-SSDOTTSWSA-N 0 0 195.284 0.351 10 0 ACAERN CC[C@](C)(O)[C@H](O)Cc1cncn1C 401790993 571986975 /nfs/dbraw/zinc/98/69/75/571986975.db2.gz CAOZRUSVJNZODU-ZJUUUORDSA-N 0 0 198.266 0.485 10 0 ACAERN COCC[C@H](C)Nc1nccnc1F 402665403 757168209 /nfs/dbraw/zinc/16/82/09/757168209.db2.gz QJFDZRDSKYZLJT-ZETCQYMHSA-N 0 0 199.229 0.875 10 0 ACAERN Fc1nccnc1NC1CCOCC1 402587180 757168240 /nfs/dbraw/zinc/16/82/40/757168240.db2.gz IOXIWZDRASSCOO-UHFFFAOYSA-N 0 0 197.213 0.629 10 0 ACAERN COC[C@H](C)CNc1nccnc1F 402649959 757168466 /nfs/dbraw/zinc/16/84/66/757168466.db2.gz IWBLUXIVPZYJOD-SSDOTTSWSA-N 0 0 199.229 0.732 10 0 ACAERN C[C@H](CC(F)(F)F)C(=O)NCCO 402567917 757168513 /nfs/dbraw/zinc/16/85/13/757168513.db2.gz MXDOWECYAWTXIY-RXMQYKEDSA-N 0 0 199.172 0.683 10 0 ACAERN C[C@@H]1COCCN1c1nccnc1F 402580326 757168578 /nfs/dbraw/zinc/16/85/78/757168578.db2.gz CPVJEWGMRMHFER-SSDOTTSWSA-N 0 0 197.213 0.841 10 0 ACAERN C[C@@H](CO)[C@@H](C)Nc1nccnc1F 402651246 757168610 /nfs/dbraw/zinc/16/86/10/757168610.db2.gz JQJSYAMPMLTDER-NKWVEPMBSA-N 0 0 199.229 0.466 10 0 ACAERN C[C@@H](O)C[C@@H](C)Nc1nccnc1F 402679761 757168637 /nfs/dbraw/zinc/16/86/37/757168637.db2.gz WODHUYXTVYTEER-RNFRBKRXSA-N 0 0 199.229 0.609 10 0 ACAERN COC[C@@H](C)CNc1nccnc1F 402649961 757168728 /nfs/dbraw/zinc/16/87/28/757168728.db2.gz IWBLUXIVPZYJOD-ZETCQYMHSA-N 0 0 199.229 0.732 10 0 ACAERN CN1CCN(c2nccnc2F)CC1 402604783 757168783 /nfs/dbraw/zinc/16/87/83/757168783.db2.gz TWACQXDWNKEQHR-UHFFFAOYSA-N 0 0 196.229 0.368 10 0 ACAERN C[C@@H](C[C@@H](C)O)Nc1nccnc1F 402679759 757168812 /nfs/dbraw/zinc/16/88/12/757168812.db2.gz WODHUYXTVYTEER-NKWVEPMBSA-N 0 0 199.229 0.609 10 0 ACAERN OC[C@@H]1CCN(c2nccnc2F)C1 402584352 757168878 /nfs/dbraw/zinc/16/88/78/757168878.db2.gz GYEWFSUCNRDJDZ-SSDOTTSWSA-N 0 0 197.213 0.434 10 0 ACAERN C[C@@H](CCCO)Nc1nccnc1F 402662599 757168966 /nfs/dbraw/zinc/16/89/66/757168966.db2.gz OXWWKJIAQBWRLJ-ZETCQYMHSA-N 0 0 199.229 0.611 10 0 ACAERN O[C@@H]1CCCN(c2nccnc2F)C1 402596534 757168988 /nfs/dbraw/zinc/16/89/88/757168988.db2.gz OSYYEJJZDWJELJ-SSDOTTSWSA-N 0 0 197.213 0.577 10 0 ACAERN OC[C@H]1CCN(c2nccnc2F)C1 402584358 757169004 /nfs/dbraw/zinc/16/90/04/757169004.db2.gz GYEWFSUCNRDJDZ-ZETCQYMHSA-N 0 0 197.213 0.434 10 0 ACAERN OCCCCNc1nccnc1F 402737819 757169116 /nfs/dbraw/zinc/16/91/16/757169116.db2.gz GVCIUKZFBMTKNS-UHFFFAOYSA-N 0 0 185.202 0.800 10 0 ACAERN CN[C@](C)(C(=O)OC)C(F)(F)F 234493011 571987544 /nfs/dbraw/zinc/98/75/44/571987544.db2.gz GPBSZUYHTCMKKC-RXMQYKEDSA-N 0 0 185.145 0.700 10 0 ACAERN COC(C)(C)CNc1nccnc1F 402683628 757169144 /nfs/dbraw/zinc/16/91/44/757169144.db2.gz YLMVASMOUSCREK-UHFFFAOYSA-N 0 0 199.229 0.875 10 0 ACAERN O=COc1ccco1 13549331 571987548 /nfs/dbraw/zinc/98/75/48/571987548.db2.gz DMNJNXGDDHQAME-UHFFFAOYSA-N 0 0 112.084 0.815 10 0 ACAERN CC[C@H](COC)Nc1nccnc1F 402663350 757169324 /nfs/dbraw/zinc/16/93/24/757169324.db2.gz PIRBPBUOXHGEMV-SSDOTTSWSA-N 0 0 199.229 0.875 10 0 ACAERN CC1(C)C[C@H](CO)[C@H]1O 196162911 571987553 /nfs/dbraw/zinc/98/75/53/571987553.db2.gz WPGMUNMZLKEUIX-PHDIDXHHSA-N 0 0 130.187 0.386 10 0 ACAERN CC(C)Nc1nccnc1F 402749500 757169502 /nfs/dbraw/zinc/16/95/02/757169502.db2.gz YNYZZJJIRDDZJP-UHFFFAOYSA-N 0 0 155.176 1.436 10 0 ACAERN CC[C@@](C)(O)CNc1nccnc1F 402663371 757169537 /nfs/dbraw/zinc/16/95/37/757169537.db2.gz PMGXYJFPOWENQX-SECBINFHSA-N 0 0 199.229 0.611 10 0 ACAERN C[C@@H]1N=C(N)O[C@@H]1C 13588710 571987562 /nfs/dbraw/zinc/98/75/62/571987562.db2.gz CBBZZWUQMBKNEY-IUYQGCFVSA-N 0 0 114.148 0.108 10 0 in-vivo ACAERN CC(C)(CO)Nc1nccnc1F 402735287 757169622 /nfs/dbraw/zinc/16/96/22/757169622.db2.gz FIZOXMAYYGJWPV-UHFFFAOYSA-N 0 0 185.202 0.799 10 0 ACAERN OC[C@@H]1CCCN1c1nccnc1F 402593952 757169668 /nfs/dbraw/zinc/16/96/68/757169668.db2.gz NGJYJRJYEAFEOX-ZETCQYMHSA-N 0 0 197.213 0.577 10 0 ACAERN C[C@@H](CCO)CNc1nccnc1F 402677353 757169844 /nfs/dbraw/zinc/16/98/44/757169844.db2.gz VNGVEJHRLDATKP-ZETCQYMHSA-N 0 0 199.229 0.468 10 0 ACAERN CNC(=O)CCNc1nccnc1F 402590907 757169934 /nfs/dbraw/zinc/16/99/34/757169934.db2.gz DXWUVOHRZSKCIO-UHFFFAOYSA-N 0 0 198.201 0.164 10 0 ACAERN CC[C@H](C(N)=O)N1C(=O)CCC1(C)C 13559026 571987581 /nfs/dbraw/zinc/98/75/81/571987581.db2.gz UNRKOZSFBGOHHO-SSDOTTSWSA-N 0 0 198.266 0.651 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCC[C@]1(C)O)C(=O)[O-] 687695714 571987584 /nfs/dbraw/zinc/98/75/84/571987584.db2.gz DLGRFVSSJPXPHJ-OOZYFLPDSA-N 0 0 187.239 0.353 10 0 ACAERN C[C@@]1(Nc2nccnc2F)CCOC1 402614088 757170132 /nfs/dbraw/zinc/17/01/32/757170132.db2.gz YPOHOMXQTGXXDX-SECBINFHSA-N 0 0 197.213 0.629 10 0 ACAERN C[C@@H]1CN(c2nccnc2F)CCO1 402610589 757170280 /nfs/dbraw/zinc/17/02/80/757170280.db2.gz WQUKUHADRQITKC-SSDOTTSWSA-N 0 0 197.213 0.841 10 0 ACAERN C[C@H](O)CCNc1nccnc1F 402729215 757170343 /nfs/dbraw/zinc/17/03/43/757170343.db2.gz BRPNKAWGEWWGSM-LURJTMIESA-N 0 0 185.202 0.799 10 0 ACAERN C[C@H](O)C[C@@H](C)Nc1nccnc1F 402679762 757170516 /nfs/dbraw/zinc/17/05/16/757170516.db2.gz WODHUYXTVYTEER-RQJHMYQMSA-N 0 0 199.229 0.609 10 0 ACAERN C[C@H](Nc1nccnc1F)[C@@H](C)CO 402651245 757170580 /nfs/dbraw/zinc/17/05/80/757170580.db2.gz JQJSYAMPMLTDER-BQBZGAKWSA-N 0 0 199.229 0.466 10 0 ACAERN C[C@]1(O)CCN(c2nccnc2F)C1 402624765 757170661 /nfs/dbraw/zinc/17/06/61/757170661.db2.gz WURRDUZFDDDEBS-VIFPVBQESA-N 0 0 197.213 0.577 10 0 ACAERN CC[C@](C)(CO)Nc1nccnc1F 402633258 757170790 /nfs/dbraw/zinc/17/07/90/757170790.db2.gz BAVOUYPXDNYZIW-SECBINFHSA-N 0 0 199.229 0.611 10 0 ACAERN OCC1(CNc2nccnc2F)CC1 402583346 757170808 /nfs/dbraw/zinc/17/08/08/757170808.db2.gz GAPWUFULSMKAQP-UHFFFAOYSA-N 0 0 197.213 0.222 10 0 ACAERN CO[C@H](O)C1CC1 13539895 571987603 /nfs/dbraw/zinc/98/76/03/571987603.db2.gz FDMWIMCBTYYYKG-YFKPBYRVSA-N 0 0 102.133 0.361 10 0 ACAERN CC(C)(CO)CNc1nccnc1F 402675748 757170933 /nfs/dbraw/zinc/17/09/33/757170933.db2.gz UWDYKRLVNXZSOX-UHFFFAOYSA-N 0 0 199.229 0.468 10 0 ACAERN C[C@H]1CN(c2nccnc2F)C[C@H]1O 402690023 757171083 /nfs/dbraw/zinc/17/10/83/757171083.db2.gz LHKCZKGVQGBKGR-NKWVEPMBSA-N 0 0 197.213 0.433 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nccnc1F 402644348 757171135 /nfs/dbraw/zinc/17/11/35/757171135.db2.gz AFBDPBVCFNJVJI-PHDIDXHHSA-N 0 0 167.187 1.436 10 0 ACAERN C[C@@H](O)C(C)(C)Nc1nccnc1F 402647269 757171215 /nfs/dbraw/zinc/17/12/15/757171215.db2.gz HVFWUNGJPYRSEP-ZCFIWIBFSA-N 0 0 199.229 0.609 10 0 ACAERN C[C@@H]1C[C@@H](Nc2nccnc2F)CO1 402668010 757171242 /nfs/dbraw/zinc/17/12/42/757171242.db2.gz RPARMLXBTLXDLD-RNFRBKRXSA-N 0 0 197.213 0.627 10 0 ACAERN C[C@H](O)C[C@H](C)Nc1nccnc1F 402679757 757171264 /nfs/dbraw/zinc/17/12/64/757171264.db2.gz WODHUYXTVYTEER-BQBZGAKWSA-N 0 0 199.229 0.609 10 0 ACAERN Fc1nccnc1NC[C@@H]1CCCO1 402606805 757171286 /nfs/dbraw/zinc/17/12/86/757171286.db2.gz UQXDPPMMHDTCNG-ZETCQYMHSA-N 0 0 197.213 0.629 10 0 ACAERN Fc1nccnc1NC1CC1 402735817 757171443 /nfs/dbraw/zinc/17/14/43/757171443.db2.gz PXBPRLSSYJMSBT-UHFFFAOYSA-N 0 0 153.160 1.190 10 0 ACAERN CN(c1nccnc1F)[C@H]1CCOC1 402604726 757171468 /nfs/dbraw/zinc/17/14/68/757171468.db2.gz SZMUVUIWNPRBOY-ZETCQYMHSA-N 0 0 197.213 0.841 10 0 ACAERN CCOC[C@H](C)Nc1nccnc1F 402641064 757171529 /nfs/dbraw/zinc/17/15/29/757171529.db2.gz FBSKNIDHIQUFDP-ZETCQYMHSA-N 0 0 199.229 0.875 10 0 ACAERN C[C@H](CO)[C@@H](C)Nc1nccnc1F 402651248 757171561 /nfs/dbraw/zinc/17/15/61/757171561.db2.gz JQJSYAMPMLTDER-RNFRBKRXSA-N 0 0 199.229 0.466 10 0 ACAERN CC[C@](C)(O)CNc1nccnc1F 402663372 757171637 /nfs/dbraw/zinc/17/16/37/757171637.db2.gz PMGXYJFPOWENQX-VIFPVBQESA-N 0 0 199.229 0.611 10 0 ACAERN CC(=O)C(=O)N1CCCC[C@H]1C 196175859 571987626 /nfs/dbraw/zinc/98/76/26/571987626.db2.gz MPGDAFLFUCKEQK-SSDOTTSWSA-N 0 0 169.224 0.976 10 0 ACAERN CC[C@@H](CO)N(C)c1nccnc1F 402689263 757171728 /nfs/dbraw/zinc/17/17/28/757171728.db2.gz AWJCTXZTFGKCFR-ZETCQYMHSA-N 0 0 199.229 0.823 10 0 ACAERN NCC(=O)c1c(O)nc2sccn12 74240410 571990026 /nfs/dbraw/zinc/99/00/26/571990026.db2.gz GJHPXYZQIYZZCO-UHFFFAOYSA-N 0 0 197.219 0.243 10 0 ACAERN C[C@H]1C[C@@H](Nc2nccnc2F)CO1 402668009 757171972 /nfs/dbraw/zinc/17/19/72/757171972.db2.gz RPARMLXBTLXDLD-NKWVEPMBSA-N 0 0 197.213 0.627 10 0 ACAERN CCONC(=O)c1conc1C 402629375 757172073 /nfs/dbraw/zinc/17/20/73/757172073.db2.gz DUXFIORJFQJCMJ-UHFFFAOYSA-N 0 0 170.168 0.664 10 0 ACAERN Cc1nnc(CNC(C)(C)[C@H](C)O)o1 235559347 571990290 /nfs/dbraw/zinc/99/02/90/571990290.db2.gz LARDCZOFKKEFEM-LURJTMIESA-N 0 0 199.254 0.627 10 0 ACAERN COc1cccc(N(C)CCCO)n1 300858419 571990307 /nfs/dbraw/zinc/99/03/07/571990307.db2.gz USMDYKUWPYCBMX-UHFFFAOYSA-N 0 0 196.250 0.909 10 0 ACAERN CC[C@H](O)CNc1nccnc1F 402819926 757172778 /nfs/dbraw/zinc/17/27/78/757172778.db2.gz XWESOBZVFTYZKM-LURJTMIESA-N 0 0 185.202 0.220 10 0 ACAERN CCOCCNc1nccnc1F 402804713 757172896 /nfs/dbraw/zinc/17/28/96/757172896.db2.gz RHFDZTNFBMVBTI-UHFFFAOYSA-N 0 0 185.202 0.486 10 0 ACAERN OCC[C@H](CO)OCc1ccccc1 34104277 572054332 /nfs/dbraw/zinc/05/43/32/572054332.db2.gz XGFDEUXSUUXCNW-LLVKDONJSA-N 0 0 196.246 0.947 10 0 ACAERN C[C@H](CO)N(C)c1nccnc1F 402799988 757173030 /nfs/dbraw/zinc/17/30/30/757173030.db2.gz OXZJSXNCLIWWCF-ZCFIWIBFSA-N 0 0 185.202 0.433 10 0 ACAERN C[C@@]12CC[C@@]1(C)NC(=O)N2 196177005 571990341 /nfs/dbraw/zinc/99/03/41/571990341.db2.gz FWANWWYMBBRGGR-RNFRBKRXSA-N 0 0 140.186 0.610 10 0 ACAERN Fc1nccnc1NCC(F)F 402768658 757173442 /nfs/dbraw/zinc/17/34/42/757173442.db2.gz HXGQYHMRSBIBFN-UHFFFAOYSA-N 0 0 177.129 1.293 10 0 ACAERN Fc1nccnc1NCC1CC1 402783069 757173604 /nfs/dbraw/zinc/17/36/04/757173604.db2.gz OGFLRBOXVZMZKE-UHFFFAOYSA-N 0 0 167.187 1.438 10 0 ACAERN CC[C@@H](Nc1nccnc1F)[C@@H](C)O 402783454 757173723 /nfs/dbraw/zinc/17/37/23/757173723.db2.gz YFUIMMVVDQRGDV-RNFRBKRXSA-N 0 0 199.229 0.609 10 0 ACAERN C[C@@H](CCO)Nc1nccnc1F 402795989 757173812 /nfs/dbraw/zinc/17/38/12/757173812.db2.gz MVWOMPFYXQHBEL-LURJTMIESA-N 0 0 185.202 0.220 10 0 ACAERN OCCCNc1nccnc1F 402795928 757173886 /nfs/dbraw/zinc/17/38/86/757173886.db2.gz VCVZWORMLZBWSW-UHFFFAOYSA-N 0 0 171.175 0.410 10 0 ACAERN CN(CCO)c1nccnc1F 402789292 757173900 /nfs/dbraw/zinc/17/39/00/757173900.db2.gz RDABIKLJKDJHKY-UHFFFAOYSA-N 0 0 171.175 0.044 10 0 ACAERN CO[C@H](C)CNc1nccnc1F 402798176 757173966 /nfs/dbraw/zinc/17/39/66/757173966.db2.gz OBJDJOLTOCJKDI-ZCFIWIBFSA-N 0 0 185.202 0.484 10 0 ACAERN CCC(=O)N1[C@H]2CC[C@@H]1CC(O)C2 82597303 572060152 /nfs/dbraw/zinc/06/01/52/572060152.db2.gz HEOBDTKHMAFYCL-JVHMLUBASA-N 0 0 183.251 0.911 10 0 ACAERN CCOC1CN(c2nccnc2F)C1 402798748 757174039 /nfs/dbraw/zinc/17/40/39/757174039.db2.gz OLPUYINXKFWCCM-UHFFFAOYSA-N 0 0 197.213 0.841 10 0 ACAERN C[C@H](CCO)Nc1nccnc1F 402795990 757174111 /nfs/dbraw/zinc/17/41/11/757174111.db2.gz MVWOMPFYXQHBEL-ZCFIWIBFSA-N 0 0 185.202 0.220 10 0 ACAERN Cc1nnc(CN[C@@H](C)CCCO)o1 235094269 572060154 /nfs/dbraw/zinc/06/01/54/572060154.db2.gz NKXQYWCNGJGUEU-ZETCQYMHSA-N 0 0 199.254 0.629 10 0 ACAERN COC[C@@H](C)Nc1nccnc1F 402813254 757174260 /nfs/dbraw/zinc/17/42/60/757174260.db2.gz VPAAYENKWOZIBD-ZCFIWIBFSA-N 0 0 185.202 0.484 10 0 ACAERN C[C@@H]1C[C@@H](O)CN1c1nccnc1F 402784481 757174399 /nfs/dbraw/zinc/17/43/99/757174399.db2.gz YQMSDTCXJWQJEH-RNFRBKRXSA-N 0 0 197.213 0.575 10 0 ACAERN OCc1conc1Br 34157274 572060167 /nfs/dbraw/zinc/06/01/67/572060167.db2.gz DWWKSWUMQHEBMZ-UHFFFAOYSA-N 0 0 177.985 0.929 10 0 ACAERN C[C@@H]1C[C@H](O)CN1c1nccnc1F 402784485 757174639 /nfs/dbraw/zinc/17/46/39/757174639.db2.gz YQMSDTCXJWQJEH-RQJHMYQMSA-N 0 0 197.213 0.575 10 0 ACAERN C[C@@H](Nc1nccnc1F)C(C)(C)O 402812499 757174718 /nfs/dbraw/zinc/17/47/18/757174718.db2.gz VFRIMKNCERMQPE-ZCFIWIBFSA-N 0 0 199.229 0.609 10 0 ACAERN CC[C@H](CO)Nc1nccnc1F 402822374 757174827 /nfs/dbraw/zinc/17/48/27/757174827.db2.gz YRQZYJDITDGWDH-ZCFIWIBFSA-N 0 0 185.202 0.220 10 0 ACAERN C[C@H](O)CN(C)c1nccnc1F 402803626 757174971 /nfs/dbraw/zinc/17/49/71/757174971.db2.gz QQAKAHLSGQUZRC-LURJTMIESA-N 0 0 185.202 0.433 10 0 ACAERN Fc1nccnc1N[C@@H]1CCOC1 402843913 757175006 /nfs/dbraw/zinc/17/50/06/757175006.db2.gz PTQTZOVTJIVMJT-ZCFIWIBFSA-N 0 0 183.186 0.817 10 0 ACAERN C/C=C\C(=O)NCC[C@@]1(O)CCOC1 403121155 757175238 /nfs/dbraw/zinc/17/52/38/757175238.db2.gz MLUHOGYTOWZKRT-MXQLGCADSA-N 0 0 199.250 0.220 10 0 ACAERN C[C@@H](CO)N(C)c1nccnc1F 402799986 757175301 /nfs/dbraw/zinc/17/53/01/757175301.db2.gz OXZJSXNCLIWWCF-LURJTMIESA-N 0 0 185.202 0.433 10 0 ACAERN CN(CCCO)c1nccnc1F 402825232 757175388 /nfs/dbraw/zinc/17/53/88/757175388.db2.gz ZZNLZMSCSLSMGY-UHFFFAOYSA-N 0 0 185.202 0.434 10 0 ACAERN Fc1nccnc1N[C@@H]1CCSC1 402818153 757175553 /nfs/dbraw/zinc/17/55/53/757175553.db2.gz XHQCXZYTGKVFPB-ZCFIWIBFSA-N 0 0 199.254 1.533 10 0 ACAERN C/C=C/C(=O)NCC[C@]1(O)CCOC1 403121157 757175624 /nfs/dbraw/zinc/17/56/24/757175624.db2.gz MLUHOGYTOWZKRT-PBKGFPTLSA-N 0 0 199.250 0.220 10 0 ACAERN CC(C)[C@@H]1NC(=O)[C@@H](C)OC1=O 39104508 571992282 /nfs/dbraw/zinc/99/22/82/571992282.db2.gz CACOEUFPTVKTDQ-RITPCOANSA-N 0 0 171.196 0.073 10 0 ACAERN COCCNc1nccnc1F 402782143 757176038 /nfs/dbraw/zinc/17/60/38/757176038.db2.gz OCHCXBPXVOTUQQ-UHFFFAOYSA-N 0 0 171.175 0.096 10 0 ACAERN CC(=O)CC1CC(=O)NC(=O)C1 34299951 572071761 /nfs/dbraw/zinc/07/17/61/572071761.db2.gz RGMYIKXUEOUKCT-UHFFFAOYSA-N 0 0 169.180 0.018 10 0 ACAERN C[C@H]1C[C@@H](O)CN1c1nccnc1F 402784477 757176229 /nfs/dbraw/zinc/17/62/29/757176229.db2.gz YQMSDTCXJWQJEH-NKWVEPMBSA-N 0 0 197.213 0.575 10 0 ACAERN Fc1nccnc1N[C@H]1CCOC1 402843911 757176391 /nfs/dbraw/zinc/17/63/91/757176391.db2.gz PTQTZOVTJIVMJT-LURJTMIESA-N 0 0 183.186 0.817 10 0 ACAERN CSCCNc1nccnc1F 402776382 757176435 /nfs/dbraw/zinc/17/64/35/757176435.db2.gz LKBLZGUEIDRNOH-UHFFFAOYSA-N 0 0 187.243 0.813 10 0 ACAERN CS[C@H](O)C(=O)c1cccn1C 140022194 571992893 /nfs/dbraw/zinc/99/28/93/571992893.db2.gz DWRSIHDDCUQPKB-QMMMGPOBSA-N 0 0 185.248 0.889 10 0 ACAERN CC[C@@H](Nc1nccnc1F)[C@H](C)O 402783452 757176497 /nfs/dbraw/zinc/17/64/97/757176497.db2.gz YFUIMMVVDQRGDV-NKWVEPMBSA-N 0 0 199.229 0.609 10 0 ACAERN COC[C@H](C)Nc1nccnc1F 402813252 757176623 /nfs/dbraw/zinc/17/66/23/757176623.db2.gz VPAAYENKWOZIBD-LURJTMIESA-N 0 0 185.202 0.484 10 0 ACAERN CC(C)(O)CNc1nccnc1F 402814502 757176711 /nfs/dbraw/zinc/17/67/11/757176711.db2.gz WAYSOAQSQVPWHE-UHFFFAOYSA-N 0 0 185.202 0.799 10 0 ACAERN O=C1CCCN1[C@H]1CCCC[C@@H]1O 140056164 571992912 /nfs/dbraw/zinc/99/29/12/571992912.db2.gz IHZWXBKLVJJOKU-IUCAKERBSA-N 0 0 183.251 0.912 10 0 ACAERN Fc1nccnc1N[C@H]1CCSC1 402818150 757176912 /nfs/dbraw/zinc/17/69/12/757176912.db2.gz XHQCXZYTGKVFPB-LURJTMIESA-N 0 0 199.254 1.533 10 0 ACAERN O[C@H]1CCC[C@@H]1Nc1nccnc1F 402787230 757176955 /nfs/dbraw/zinc/17/69/55/757176955.db2.gz ZKZYCQMJNCZWTE-BQBZGAKWSA-N 0 0 197.213 0.363 10 0 ACAERN C/C=C\C(=O)N1CC[C@](CO)(OC)C1 401848070 571992918 /nfs/dbraw/zinc/99/29/18/571992918.db2.gz RGXJAHQRNCMYCZ-XOULXFPDSA-N 0 0 199.250 0.172 10 0 ACAERN CC[C@H]1CC[C@H](O)O1 140050741 571992927 /nfs/dbraw/zinc/99/29/27/571992927.db2.gz VPPOYUGGWUIGDG-NTSWFWBYSA-N 0 0 116.160 0.894 10 0 ACAERN Fc1nccnc1NCc1cc[nH]n1 402809728 757177085 /nfs/dbraw/zinc/17/70/85/757177085.db2.gz UAMKJEGOALRDMZ-UHFFFAOYSA-N 0 0 193.185 0.373 10 0 ACAERN CC[C@H](Nc1nccnc1F)[C@@H](C)O 402783456 757177412 /nfs/dbraw/zinc/17/74/12/757177412.db2.gz YFUIMMVVDQRGDV-RQJHMYQMSA-N 0 0 199.229 0.609 10 0 ACAERN C[C@H]1C[C@H](O)CN1c1nccnc1F 402784474 757177630 /nfs/dbraw/zinc/17/76/30/757177630.db2.gz YQMSDTCXJWQJEH-BQBZGAKWSA-N 0 0 197.213 0.575 10 0 ACAERN CO[C@@H](C)CNc1nccnc1F 402798173 757177699 /nfs/dbraw/zinc/17/76/99/757177699.db2.gz OBJDJOLTOCJKDI-LURJTMIESA-N 0 0 185.202 0.484 10 0 ACAERN CC[C@H](Nc1nccnc1F)[C@H](C)O 402783451 757177731 /nfs/dbraw/zinc/17/77/31/757177731.db2.gz YFUIMMVVDQRGDV-BQBZGAKWSA-N 0 0 199.229 0.609 10 0 ACAERN C[C@@H](O)CN(C)c1nccnc1F 402803627 757177736 /nfs/dbraw/zinc/17/77/36/757177736.db2.gz QQAKAHLSGQUZRC-ZCFIWIBFSA-N 0 0 185.202 0.433 10 0 ACAERN C[C@H](Nc1nccnc1F)C(C)(C)O 402812498 757177788 /nfs/dbraw/zinc/17/77/88/757177788.db2.gz VFRIMKNCERMQPE-LURJTMIESA-N 0 0 199.229 0.609 10 0 ACAERN C/C=C\C(=O)NCC[C@]1(O)CCOC1 403121161 757177832 /nfs/dbraw/zinc/17/78/32/757177832.db2.gz MLUHOGYTOWZKRT-ZMWSMAPVSA-N 0 0 199.250 0.220 10 0 ACAERN C/C=C/C(=O)NCC[C@@]1(O)CCOC1 403121159 757177912 /nfs/dbraw/zinc/17/79/12/757177912.db2.gz MLUHOGYTOWZKRT-VMZHVLLKSA-N 0 0 199.250 0.220 10 0 ACAERN C[C@H]([NH3+])CCC[P@@](=O)([O-])O 13827735 571992975 /nfs/dbraw/zinc/99/29/75/571992975.db2.gz RCUUZWBKMBNAIA-YFKPBYRVSA-N 0 0 167.145 0.292 10 0 ACAERN CCC[C@H](O)CNc1cnnn1CC 300864829 571992988 /nfs/dbraw/zinc/99/29/88/571992988.db2.gz LBEHODLOFBQUDY-QMMMGPOBSA-N 0 0 198.270 0.871 10 0 ACAERN O=C1NC(=O)[C@]2(CCC[C@H]2F)N1 206976999 571993026 /nfs/dbraw/zinc/99/30/26/571993026.db2.gz BXJUDABRYKMTEP-CLZZGJSISA-N 0 0 172.159 0.087 10 0 ACAERN CC[C@@H]1CC(=O)C=C1O 140095520 571993298 /nfs/dbraw/zinc/99/32/98/571993298.db2.gz GXLHXLFBLQXKMP-RXMQYKEDSA-N 0 0 126.155 0.945 10 0 ACAERN CC(C)([NH3+])Cc1cc(C(=O)[O-])n[nH]1 139967173 571993322 /nfs/dbraw/zinc/99/33/22/571993322.db2.gz NEJGZBHLWJLPQL-UHFFFAOYSA-N 0 0 183.211 0.388 10 0 ACAERN CC(C)[C@]1(O)CCOC(=O)C1 140046624 571993343 /nfs/dbraw/zinc/99/33/43/571993343.db2.gz XCBBBMYERSOOOW-QMMMGPOBSA-N 0 0 158.197 0.711 10 0 ACAERN CCCC(=O)COC(C)=O 34410794 572079239 /nfs/dbraw/zinc/07/92/39/572079239.db2.gz BASABAYVDBBLTL-UHFFFAOYSA-N 0 0 144.170 0.919 10 0 ACAERN Cc1cc(NCCOCCO)nn1C 300861301 571994182 /nfs/dbraw/zinc/99/41/82/571994182.db2.gz IZPIZHYSTHUREJ-UHFFFAOYSA-N 0 0 199.254 0.149 10 0 ACAERN C[C@H]1CC2(OCCO2)[C@@H]1CO 140029588 571994191 /nfs/dbraw/zinc/99/41/91/571994191.db2.gz OEZPIOROHYXSEK-NKWVEPMBSA-N 0 0 158.197 0.378 10 0 ACAERN O=C1C[C@H]2CC[C@]1(O)C2 140074079 571994204 /nfs/dbraw/zinc/99/42/04/571994204.db2.gz VLTARJWLTGKZFR-VDTYLAMSSA-N 0 0 126.155 0.490 10 0 ACAERN C[C@H](O)c1cccc(CO)c1O 34408207 572079254 /nfs/dbraw/zinc/07/92/54/572079254.db2.gz RJPRYOOYUORVON-LURJTMIESA-N 0 0 168.192 0.938 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]2CC=C[C@@H]2[NH2+]1 140066478 571994266 /nfs/dbraw/zinc/99/42/66/571994266.db2.gz XODXJBCUJJQQPO-VQVTYTSYSA-N 0 0 153.181 0.378 10 0 ACAERN CC(C)[C@H](O)CSC[C@@H](O)CO 300862949 571994284 /nfs/dbraw/zinc/99/42/84/571994284.db2.gz JJYWNWNSPPOPOJ-JGVFFNPUSA-N 0 0 194.296 0.090 10 0 ACAERN C/C(=C\C(=O)[O-])C[NH2+]C[C@@H](C)CO 235120766 572083371 /nfs/dbraw/zinc/08/33/71/572083371.db2.gz LJALGMKLZPRQOA-HOOMWESVSA-N 0 0 187.239 0.235 10 0 ACAERN C[C@H](O)CC[C@](C)(C[NH3+])C(=O)[O-] 235565162 571994331 /nfs/dbraw/zinc/99/43/31/571994331.db2.gz WGYIEWUEGSOKQN-POYBYMJQSA-N 0 0 175.228 0.197 10 0 ACAERN CNC(=O)N1CCCc2n[nH]cc2C1 404703556 757185727 /nfs/dbraw/zinc/18/57/27/757185727.db2.gz YJPRHXVHEHHQNC-UHFFFAOYSA-N 0 0 194.238 0.497 10 0 ACAERN OC[C@H](O)CN1CCCC(F)(F)C1 405049608 757185980 /nfs/dbraw/zinc/18/59/80/757185980.db2.gz CFCJOFSZXABMFB-SSDOTTSWSA-N 0 0 195.209 0.071 10 0 ACAERN Cc1ccn(C)c1-c1nonc1N 74306441 571995344 /nfs/dbraw/zinc/99/53/44/571995344.db2.gz AGFOMLLEGALJGT-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1occc1[C@@H](N)c1nnnn1C 687912491 571995349 /nfs/dbraw/zinc/99/53/49/571995349.db2.gz KSYIVQWCGADHOH-SSDOTTSWSA-N 0 0 193.210 0.160 10 0 ACAERN NCc1nc(Cc2ccco2)no1 74305570 571995361 /nfs/dbraw/zinc/99/53/61/571995361.db2.gz RNDYXCBFIZPCAT-UHFFFAOYSA-N 0 0 179.179 0.712 10 0 ACAERN CC(C)C[NH+]1CCN(C=O)CC1 39113773 571995370 /nfs/dbraw/zinc/99/53/70/571995370.db2.gz AXXHITGPZZKPSO-UHFFFAOYSA-N 0 0 170.256 0.416 10 0 ACAERN CCCC(=O)Cn1ccc(C)nc1=O 300932190 572086123 /nfs/dbraw/zinc/08/61/23/572086123.db2.gz RBUIPHDATMQZES-UHFFFAOYSA-N 0 0 194.234 0.921 10 0 ACAERN CC[C@H]1C(=O)NC(=O)[C@@H]1CC 207022513 571995397 /nfs/dbraw/zinc/99/53/97/571995397.db2.gz CEHXXPUWFHIGDL-PHDIDXHHSA-N 0 0 155.197 0.695 10 0 ACAERN C/C=C\CNCc1cn(CC)nn1 404485941 757188324 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0.831 10 0 ACAERN CO[N-]C(=O)[C@H]1CC[C@@H](C2CC2)[NH2+]1 407301541 757240006 /nfs/dbraw/zinc/24/00/06/757240006.db2.gz MMZIXIWUHCSBHB-JGVFFNPUSA-N 0 0 184.239 0.195 10 0 ACAERN CCNc1cncc(N(C)CCO)n1 82304043 572018144 /nfs/dbraw/zinc/01/81/44/572018144.db2.gz ZTEGQIGYBJGKJC-UHFFFAOYSA-N 0 0 196.254 0.337 10 0 ACAERN CCO[N-]C(=O)[C@@H]1CC[C@H](C2CC2)[NH2+]1 407261872 757240666 /nfs/dbraw/zinc/24/06/66/757240666.db2.gz KVPMEHAIFKADSH-BDAKNGLRSA-N 0 0 198.266 0.585 10 0 ACAERN C=CC(=O)N[C@@H]1C[C@H]1c1cncn1C 585124822 757243713 /nfs/dbraw/zinc/24/37/13/757243713.db2.gz UUYYJMSWNGVHKZ-HTQZYQBOSA-N 0 0 191.234 0.578 10 0 ACAERN Cc1nccc([C@@H](C[NH3+])CC(=O)[O-])n1 82895688 572141516 /nfs/dbraw/zinc/14/15/16/572141516.db2.gz PGFGCCSXAQJJSY-SSDOTTSWSA-N 0 0 195.222 0.302 10 0 ACAERN CNc1nccnc1-c1noc(C)n1 585120446 757243251 /nfs/dbraw/zinc/24/32/51/757243251.db2.gz OEDILKQZBQMIRY-UHFFFAOYSA-N 0 0 191.194 0.877 10 0 ACAERN CSCCNCc1ncccn1 69000857 572020255 /nfs/dbraw/zinc/02/02/55/572020255.db2.gz NBQXXYMHUCEJMB-UHFFFAOYSA-N 0 0 183.280 0.929 10 0 ACAERN C=CC(=O)N1CCO[C@H]2C[C@H]21 585122693 757243270 /nfs/dbraw/zinc/24/32/70/757243270.db2.gz FRKXNWCYGZPTCL-RQJHMYQMSA-N 0 0 153.181 0.172 10 0 ACAERN CC(=O)OC[C@H]1C[C@]1(F)CO 33504395 572020261 /nfs/dbraw/zinc/02/02/61/572020261.db2.gz OEAAFMVJIQDMPY-RQJHMYQMSA-N 0 0 162.160 0.270 10 0 ACAERN C=CC(=O)N1CCO[C@@H]2C[C@@H]21 585122691 757243845 /nfs/dbraw/zinc/24/38/45/757243845.db2.gz FRKXNWCYGZPTCL-NKWVEPMBSA-N 0 0 153.181 0.172 10 0 ACAERN Cn1nnnc1[C@H]1CCCCCC1=O 687914631 572020288 /nfs/dbraw/zinc/02/02/88/572020288.db2.gz VUKHXRLJCUCDRY-ZETCQYMHSA-N 0 0 194.238 0.827 10 0 ACAERN CO[C@]1([C@@H](NN)C(C)C)CCOC1 402137861 572022363 /nfs/dbraw/zinc/02/23/63/572022363.db2.gz JDZXTZFZBKYGMN-DTWKUNHWSA-N 0 0 188.271 0.280 10 0 ACAERN CNC(C)(C)C(=O)O[C@H]1CCOC1 82454576 572022368 /nfs/dbraw/zinc/02/23/68/572022368.db2.gz BJGXWVOATJGHQT-ZETCQYMHSA-N 0 0 187.239 0.317 10 0 ACAERN CN1CCSC[C@H]1C(=O)C(F)F 687699063 572022379 /nfs/dbraw/zinc/02/23/79/572022379.db2.gz QOBNMYPQKIFPOO-YFKPBYRVSA-N 0 0 195.234 0.868 10 0 ACAERN COc1cccc(NCCCO)n1 82458176 572023383 /nfs/dbraw/zinc/02/33/83/572023383.db2.gz VUFCEUJRPFGKPT-UHFFFAOYSA-N 0 0 182.223 0.885 10 0 ACAERN CC[C@H]([NH3+])C(=O)Cc1ccncc1 82397817 572023386 /nfs/dbraw/zinc/02/33/86/572023386.db2.gz AUBIZFBCANEGOI-VIFPVBQESA-N 0 0 178.235 0.931 10 0 ACAERN COc1cccc(N(C)C[C@H](C)O)n1 82458568 572023394 /nfs/dbraw/zinc/02/33/94/572023394.db2.gz DSCKKVPZCGDKOF-QMMMGPOBSA-N 0 0 196.250 0.907 10 0 ACAERN Cc1cc(C[NH2+]CCCC(=O)[O-])no1 35415537 572023417 /nfs/dbraw/zinc/02/34/17/572023417.db2.gz WAPRHSOPUPNJCL-UHFFFAOYSA-N 0 0 198.222 0.937 10 0 ACAERN CCCCc1c(C)[nH]c(=O)n(C)c1=O 33610376 572024535 /nfs/dbraw/zinc/02/45/35/572024535.db2.gz CUYNUTWZCBOQKV-UHFFFAOYSA-N 0 0 196.250 0.725 10 0 ACAERN Cc1nnc(C[NH2+]CCCC(=O)[O-])o1 35415528 572024541 /nfs/dbraw/zinc/02/45/41/572024541.db2.gz LTAVGMUXEXWOFD-UHFFFAOYSA-N 0 0 199.210 0.332 10 0 ACAERN COC[S@](=O)C1CC[NH+](C)CC1 526872222 572031413 /nfs/dbraw/zinc/03/14/13/572031413.db2.gz GZZPPOMBFOBEEE-LBPRGKRZSA-N 0 0 191.296 0.433 10 0 ACAERN OCc1cncnc1OCC1CC1 300897577 572031420 /nfs/dbraw/zinc/03/14/20/572031420.db2.gz NIKBJRZIUAPNEH-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN COCCOCCCn1cc(N)cn1 235022461 572031440 /nfs/dbraw/zinc/03/14/40/572031440.db2.gz MATUEDZTRJPORN-UHFFFAOYSA-N 0 0 199.254 0.518 10 0 ACAERN C[C@H](O)c1ccccc1OCC(N)=O 35627162 572031446 /nfs/dbraw/zinc/03/14/46/572031446.db2.gz GSXXSFLFLKRZSK-ZETCQYMHSA-N 0 0 195.218 0.604 10 0 ACAERN CCCNC(=O)C[S@](=O)C(C)C 526869125 572031451 /nfs/dbraw/zinc/03/14/51/572031451.db2.gz HQRYSAJEYOYPEI-LBPRGKRZSA-N 0 0 191.296 0.670 10 0 ACAERN CCCOC(=O)[C@@H](C)[S@](C)=O 526870823 572031454 /nfs/dbraw/zinc/03/14/54/572031454.db2.gz KNTKLPCPUMLQOW-KBUNVGBDSA-N 0 0 178.253 0.707 10 0 ACAERN CC[C@H]1N=C(C(C)C)NC1=O 234065808 572154214 /nfs/dbraw/zinc/15/42/14/572154214.db2.gz JPMNZVCCCNVHNL-ZCFIWIBFSA-N 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/nfs/dbraw/zinc/03/50/30/572035030.db2.gz CAOACZGAPKZUPA-QMMMGPOBSA-N 0 0 189.255 0.864 10 0 ACAERN [NH3+]CCOc1cccnc1C(=O)[O-] 82505090 572035093 /nfs/dbraw/zinc/03/50/93/572035093.db2.gz PLDKLEPVALZOAC-UHFFFAOYSA-N 0 0 182.179 0.117 10 0 ACAERN CNC(=O)c1cc(C)cnc1F 585672045 757254265 /nfs/dbraw/zinc/25/42/65/757254265.db2.gz MUIGUTHZGRUQFW-UHFFFAOYSA-N 0 0 168.171 0.889 10 0 ACAERN CC(C)[C@@H](O)[C@@H]1OC(=O)C[C@H]1C 196454678 572058433 /nfs/dbraw/zinc/05/84/33/572058433.db2.gz LFZKIRWHRYDKRS-FTLITQJKSA-N 0 0 172.224 0.955 10 0 ACAERN Cc1cnc2c(=O)[nH]c(C)nc2n1 33846314 572039417 /nfs/dbraw/zinc/03/94/17/572039417.db2.gz NDFXYOFCLRBFGU-UHFFFAOYSA-N 0 0 176.179 0.742 10 0 ACAERN NC(=O)NC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2 33864609 572039429 /nfs/dbraw/zinc/03/94/29/572039429.db2.gz GQYJLPYNCIWWBL-RRKCRQDMSA-N 0 0 180.207 0.394 10 0 ACAERN COC(=O)[C@@H](O)[C@H](C)C(C)(C)OC 300903914 572039431 /nfs/dbraw/zinc/03/94/31/572039431.db2.gz CNSWAHRUKSIQPB-BQBZGAKWSA-N 0 0 190.239 0.581 10 0 ACAERN 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CCCOCc1nc(N)nc(CC)n1 82664533 572080445 /nfs/dbraw/zinc/08/04/45/572080445.db2.gz GWERXOZJLGAHDB-UHFFFAOYSA-N 0 0 196.254 0.943 10 0 ACAERN CCNC(=O)[C@@H](C)[C@H]1CCCO1 642886355 757285668 /nfs/dbraw/zinc/28/56/68/757285668.db2.gz GWCZXSDMMDQHEO-JGVFFNPUSA-N 0 0 171.240 0.938 10 0 ACAERN C/C=C/C(=O)N[C@@H]1CC12CC(O)C2 642875623 757285697 /nfs/dbraw/zinc/28/56/97/757285697.db2.gz GOMJRQGGWBKALP-WOPZGDPASA-N 0 0 181.235 0.592 10 0 ACAERN C/C=C\C(=O)N[C@@H]1CC12CC(O)C2 642875621 757286023 /nfs/dbraw/zinc/28/60/23/757286023.db2.gz GOMJRQGGWBKALP-RBOJSFHDSA-N 0 0 181.235 0.592 10 0 ACAERN Cn1c(C(N)=O)nc2ncccc21 34449272 572080456 /nfs/dbraw/zinc/08/04/56/572080456.db2.gz JLQGSJXYDGGUQF-UHFFFAOYSA-N 0 0 176.179 0.067 10 0 ACAERN CCNC(=O)[C@@H](C)[C@@H]1CCCO1 642886357 757286209 /nfs/dbraw/zinc/28/62/09/757286209.db2.gz GWCZXSDMMDQHEO-YUMQZZPRSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@@H](C(N)=O)[C@H]1CCCO1 642886344 757286803 /nfs/dbraw/zinc/28/68/03/757286803.db2.gz GILHWIBSHGKFQB-PHDIDXHHSA-N 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/nfs/dbraw/zinc/28/95/77/757289577.db2.gz DUXTVWXSQSHMJQ-ZETCQYMHSA-N 0 0 186.255 0.419 10 0 ACAERN CNC(=O)[C@H](C)[C@@H]1CCCO1 642886417 757289760 /nfs/dbraw/zinc/28/97/60/757289760.db2.gz OUCGTYDZNFJZAH-RQJHMYQMSA-N 0 0 157.213 0.548 10 0 ACAERN CCc1nc(C2(N)CC2)no1 642875976 757289921 /nfs/dbraw/zinc/28/99/21/757289921.db2.gz LUVFEQLIDTVTNF-UHFFFAOYSA-N 0 0 153.185 0.580 10 0 ACAERN C[C@@H]1CCC[C@H](S(=O)(=O)NN)C1 407461249 572164842 /nfs/dbraw/zinc/16/48/42/572164842.db2.gz RVWFVOIBXUKOPV-RQJHMYQMSA-N 0 0 192.284 0.358 10 0 ACAERN CC1=C[C@@H](C)c2c(c(=O)c2=O)C1 34469143 572083985 /nfs/dbraw/zinc/08/39/85/572083985.db2.gz VHVBWLJVCGRPOT-ZCFIWIBFSA-N 0 0 162.188 0.889 10 0 ACAERN C[C@@H](CO)C[NH2+]CCCCC(=O)[O-] 235121565 572083986 /nfs/dbraw/zinc/08/39/86/572083986.db2.gz QVBPEYYMQDDLRC-MRVPVSSYSA-N 0 0 189.255 0.459 10 0 ACAERN C[C@H]1NCCN(C2CCCC2)C1=O 16944325 572085251 /nfs/dbraw/zinc/08/52/51/572085251.db2.gz SSDZDXOEVMSWBR-MRVPVSSYSA-N 0 0 182.267 0.749 10 0 ACAERN CCCCC(=O)NC[C@H](O)COC 82718371 572085257 /nfs/dbraw/zinc/08/52/57/572085257.db2.gz UDJVPPNRCMJKRO-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN CC(=O)O[C@@H]1CCC[C@H](O)C1 34493989 572085268 /nfs/dbraw/zinc/08/52/68/572085268.db2.gz KKGVEAWZDIBQMT-JGVFFNPUSA-N 0 0 158.197 0.853 10 0 ACAERN Cc1ncnc(N2CC[C@H](O)C2)c1C 669368151 757291622 /nfs/dbraw/zinc/29/16/22/757291622.db2.gz AISPEOIMIMJVKC-VIFPVBQESA-N 0 0 193.250 0.664 10 0 ACAERN CC(C)CNC(=O)[C@@H](C)NN(C)C 214897882 572085303 /nfs/dbraw/zinc/08/53/03/572085303.db2.gz UMFNFQLLTRZJOC-MRVPVSSYSA-N 0 0 187.287 0.213 10 0 ACAERN O=C1C[C@H]2C[C@H](CO)[C@@H]1C2 16952378 572085332 /nfs/dbraw/zinc/08/53/32/572085332.db2.gz VZRVMGCIHIZTIS-XVMARJQXSA-N 0 0 140.182 0.594 10 0 ACAERN CC1(C)OCC[C@@H](O)CO1 34493323 572085343 /nfs/dbraw/zinc/08/53/43/572085343.db2.gz DGBCMXNLXXITDO-ZCFIWIBFSA-N 0 0 146.186 0.520 10 0 ACAERN O=C(c1cn[nH]c1)c1cccnn1 34491092 572086132 /nfs/dbraw/zinc/08/61/32/572086132.db2.gz BGNBQFHMKPOQOW-UHFFFAOYSA-N 0 0 174.163 0.431 10 0 ACAERN O=c1[nH]cccc1[C@@H](O)C(F)(F)F 34480385 572086134 /nfs/dbraw/zinc/08/61/34/572086134.db2.gz KEXHSJZTOAXMTD-RXMQYKEDSA-N 0 0 193.124 0.971 10 0 ACAERN C[C@H](O)CN1CC(OC(C)(C)C)C1 685970357 757294342 /nfs/dbraw/zinc/29/43/42/757294342.db2.gz QLVKJPSJIOAMEA-QMMMGPOBSA-N 0 0 187.283 0.867 10 0 ACAERN OC[C@H]1C=C[C@H](c2c[nH]cn2)O1 34479067 572086172 /nfs/dbraw/zinc/08/61/72/572086172.db2.gz HEMGRVKDPOHTKI-HTRCEHHLSA-N 0 0 166.180 0.398 10 0 ACAERN CC[C@@H]([NH3+])[P@@](=O)([O-])OC 34478785 572086579 /nfs/dbraw/zinc/08/65/79/572086579.db2.gz NNDZPZQDFKHFLH-BYPYZUCNSA-N 0 0 153.118 0.513 10 0 ACAERN CN(C)NCCOCC(F)(F)F 214897025 572086590 /nfs/dbraw/zinc/08/65/90/572086590.db2.gz AFZCEZUFOKPVAA-UHFFFAOYSA-N 0 0 186.177 0.632 10 0 ACAERN C[C@H](O)c1ccc(N[C@H](C)CO)nc1 686077108 757307467 /nfs/dbraw/zinc/30/74/67/757307467.db2.gz AGZAFTQXAQUZNM-SFYZADRCSA-N 0 0 196.250 0.928 10 0 ACAERN CCc1nnc(CN2CC(CO)C2)o1 84988694 572087751 /nfs/dbraw/zinc/08/77/51/572087751.db2.gz BMFAGVMMPRPMAX-UHFFFAOYSA-N 0 0 197.238 0.056 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1[S@](C)=O 83003048 572170133 /nfs/dbraw/zinc/17/01/33/572170133.db2.gz OWXNEOQJYVHAMR-YCRQMBEESA-N 0 0 160.238 0.733 10 0 ACAERN CC[NH2+][C@@](C)(C(=O)[O-])c1cnccn1 70026061 572170140 /nfs/dbraw/zinc/17/01/40/572170140.db2.gz KIIQFGKQXSFWJX-SECBINFHSA-N 0 0 195.222 0.386 10 0 ACAERN NC(=O)N[C@@H]1CC1(Cl)Cl 34514504 572087760 /nfs/dbraw/zinc/08/77/60/572087760.db2.gz FTJILAKWHYVBGZ-UWTATZPHSA-N 0 0 169.011 0.601 10 0 ACAERN Cc1cccc2c(=O)c(=O)c(=O)c12 34499621 572087774 /nfs/dbraw/zinc/08/77/74/572087774.db2.gz RUNXBUQCQXPTSC-UHFFFAOYSA-N 0 0 174.155 0.104 10 0 ACAERN COCCOCCn1ccnc1C=O 70028378 572170148 /nfs/dbraw/zinc/17/01/48/572170148.db2.gz BAUGSAJVDUVRRJ-UHFFFAOYSA-N 0 0 198.222 0.359 10 0 ACAERN C[C@]1(O)c2ccccc2O[C@@H]1O 34518974 572087806 /nfs/dbraw/zinc/08/78/06/572087806.db2.gz SZZLIMMKQFXSLS-IUCAKERBSA-N 0 0 166.176 0.605 10 0 ACAERN COC(OC)[C@H](O)c1nccn1C 84990415 572087810 /nfs/dbraw/zinc/08/78/10/572087810.db2.gz YNVCJCPVCLRXRE-ZCFIWIBFSA-N 0 0 186.211 0.072 10 0 ACAERN CC(C)N(CCO)C(=O)C(C)(F)F 393346122 572170158 /nfs/dbraw/zinc/17/01/58/572170158.db2.gz FRLLYVGWGDFKQM-UHFFFAOYSA-N 0 0 195.209 0.871 10 0 ACAERN COC(=O)CN[C@H](C)c1nccn1C 70007235 572170159 /nfs/dbraw/zinc/17/01/59/572170159.db2.gz GOLHLIQBJVKYPM-SSDOTTSWSA-N 0 0 197.238 0.244 10 0 ACAERN C[C@@H](O)CN1CC(OC(C)(C)C)C1 685970353 757298063 /nfs/dbraw/zinc/29/80/63/757298063.db2.gz QLVKJPSJIOAMEA-MRVPVSSYSA-N 0 0 187.283 0.867 10 0 ACAERN Cc1onc(C=O)c1CN(C)C 16943859 572087838 /nfs/dbraw/zinc/08/78/38/572087838.db2.gz HRWIILVIZMHURG-UHFFFAOYSA-N 0 0 168.196 0.857 10 0 ACAERN COC(OC)[C@H](O)c1cccnc1 84989738 572087856 /nfs/dbraw/zinc/08/78/56/572087856.db2.gz UKHRXNLFNWWLTP-MRVPVSSYSA-N 0 0 183.207 0.734 10 0 ACAERN O[C@H](c1cccnc1)c1cncnc1 34500551 572087857 /nfs/dbraw/zinc/08/78/57/572087857.db2.gz ZAQKUQUPAAORGR-SNVBAGLBSA-N 0 0 187.202 0.953 10 0 ACAERN CCc1nc(-n2ccnc2)ncc1N 34498910 572087859 /nfs/dbraw/zinc/08/78/59/572087859.db2.gz UQZPRIXTPWBUAB-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN COC(OC)C(=O)N[C@@H]1C[C@H]1C 686022281 757298925 /nfs/dbraw/zinc/29/89/25/757298925.db2.gz RLBWDKVNAGJABU-PHDIDXHHSA-N 0 0 173.212 0.130 10 0 ACAERN COC(OC)[C@H](O)c1cnccn1 84989780 572088156 /nfs/dbraw/zinc/08/81/56/572088156.db2.gz OHAZTYLEQYJATP-SSDOTTSWSA-N 0 0 184.195 0.129 10 0 ACAERN COC(OC)[C@H](O)c1cccnc1N 84990144 572088158 /nfs/dbraw/zinc/08/81/58/572088158.db2.gz RLQOOHDHFZKALR-SSDOTTSWSA-N 0 0 198.222 0.316 10 0 ACAERN CC1=NO[C@@H](O)C1 34514593 572088162 /nfs/dbraw/zinc/08/81/62/572088162.db2.gz ZBVMJNCECMVCJW-SCSAIBSYSA-N 0 0 101.105 0.101 10 0 ACAERN COC(OC)[C@@H](O)c1cccnc1 84989740 572088165 /nfs/dbraw/zinc/08/81/65/572088165.db2.gz UKHRXNLFNWWLTP-QMMMGPOBSA-N 0 0 183.207 0.734 10 0 ACAERN Cc1ccnc(CN(C)CCCO)n1 685974360 757299901 /nfs/dbraw/zinc/29/99/01/757299901.db2.gz KMGMEDYFSFJNCW-UHFFFAOYSA-N 0 0 195.266 0.599 10 0 ACAERN NC(=O)OC[C@H]1CCCCO1 34518928 572088182 /nfs/dbraw/zinc/08/81/82/572088182.db2.gz UKOLNWMVHZEVEE-ZCFIWIBFSA-N 0 0 159.185 0.651 10 0 ACAERN COC(OC)[C@H](O)c1cncnc1 84989857 572088197 /nfs/dbraw/zinc/08/81/97/572088197.db2.gz APAMDAKIHHXQNZ-SSDOTTSWSA-N 0 0 184.195 0.129 10 0 ACAERN CCCNC(=O)N1CC(CO)C1 84987588 572088226 /nfs/dbraw/zinc/08/82/26/572088226.db2.gz NQWPYOJFAYYZHZ-UHFFFAOYSA-N 0 0 172.228 0.030 10 0 ACAERN CCOC(=O)[C@H]1CCSCN1 34499155 572088238 /nfs/dbraw/zinc/08/82/38/572088238.db2.gz AXEKFBMAJGARSN-ZCFIWIBFSA-N 0 0 175.253 0.602 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@H]1C(=O)N1CCCO1 686446400 757301900 /nfs/dbraw/zinc/30/19/00/757301900.db2.gz NVVYXCJTMGWIHD-HRDYMLBCSA-N 0 0 199.250 0.964 10 0 ACAERN OC[C@@H]1C=C[C@@H](c2c[nH]cn2)O1 34499170 572088270 /nfs/dbraw/zinc/08/82/70/572088270.db2.gz HEMGRVKDPOHTKI-XPUUQOCRSA-N 0 0 166.180 0.398 10 0 ACAERN COC(OC)[C@H](O)Cc1ccncc1 84990189 572088280 /nfs/dbraw/zinc/08/82/80/572088280.db2.gz ZIBNGDJENGZDRR-SECBINFHSA-N 0 0 197.234 0.604 10 0 ACAERN C[C@@H](O)c1ccc(NCCCO)nc1 686078645 757302789 /nfs/dbraw/zinc/30/27/89/757302789.db2.gz QCXRCTQHKWMRCR-MRVPVSSYSA-N 0 0 196.250 0.929 10 0 ACAERN CCOC(=O)[C@@H]1CCSCN1 34499152 572088293 /nfs/dbraw/zinc/08/82/93/572088293.db2.gz AXEKFBMAJGARSN-LURJTMIESA-N 0 0 175.253 0.602 10 0 ACAERN C[C@H](O)CNc1ccc([C@@H](C)O)cn1 686077984 757302895 /nfs/dbraw/zinc/30/28/95/757302895.db2.gz JVKFPAYOGVONNE-JGVFFNPUSA-N 0 0 196.250 0.928 10 0 ACAERN CON(C)C(=O)[C@@H]1C[C@@H](C)O[C@H]1C 686443719 757303204 /nfs/dbraw/zinc/30/32/04/757303204.db2.gz ZXPRTSJDVVVKHN-GJMOJQLCSA-N 0 0 187.239 0.820 10 0 ACAERN CON(C)C(=O)[C@@H]1C[C@H](C)O[C@H]1C 686443717 757303405 /nfs/dbraw/zinc/30/34/05/757303405.db2.gz ZXPRTSJDVVVKHN-BIIVOSGPSA-N 0 0 187.239 0.820 10 0 ACAERN C[C@@H]1O[C@H](C)C[C@@H]1C(=O)N1CCCO1 686446403 757303597 /nfs/dbraw/zinc/30/35/97/757303597.db2.gz NVVYXCJTMGWIHD-VGMNWLOBSA-N 0 0 199.250 0.964 10 0 ACAERN CNc1ccc(O)c(C(=O)OC)n1 34512596 572088305 /nfs/dbraw/zinc/08/83/05/572088305.db2.gz 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686443720 757305306 /nfs/dbraw/zinc/30/53/06/757305306.db2.gz ZXPRTSJDVVVKHN-XLPZGREQSA-N 0 0 187.239 0.820 10 0 ACAERN CON(C)C(=O)[C@@H]1C[C@@H](C)O[C@@H]1C 686443718 757305571 /nfs/dbraw/zinc/30/55/71/757305571.db2.gz ZXPRTSJDVVVKHN-BWZBUEFSSA-N 0 0 187.239 0.820 10 0 ACAERN C[C@H](CO)Nc1ccc([C@@H](C)O)cn1 686077101 757306090 /nfs/dbraw/zinc/30/60/90/757306090.db2.gz AGZAFTQXAQUZNM-HTQZYQBOSA-N 0 0 196.250 0.928 10 0 ACAERN C[C@H](O)c1ccc(NC[C@@H](C)O)nc1 686077985 757306107 /nfs/dbraw/zinc/30/61/07/757306107.db2.gz JVKFPAYOGVONNE-SFYZADRCSA-N 0 0 196.250 0.928 10 0 ACAERN C[C@@H](O)CNc1ccc([C@@H](C)O)cn1 686077982 757306267 /nfs/dbraw/zinc/30/62/67/757306267.db2.gz JVKFPAYOGVONNE-HTQZYQBOSA-N 0 0 196.250 0.928 10 0 ACAERN C[C@@H](O)c1ccc(NCCO)nc1 686076018 757306519 /nfs/dbraw/zinc/30/65/19/757306519.db2.gz WKXISKIWZGNTKZ-SSDOTTSWSA-N 0 0 182.223 0.539 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)N2CCCO2)[C@@H](C)O1 686446401 757306636 /nfs/dbraw/zinc/30/66/36/757306636.db2.gz 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/nfs/dbraw/zinc/08/94/52/572089452.db2.gz LWHITFCLBHBNTJ-UHFFFAOYSA-N 0 0 169.180 0.042 10 0 ACAERN CC(C)NC(=O)CNN1CCCCC1 214921378 572092599 /nfs/dbraw/zinc/09/25/99/572092599.db2.gz VJQKQZQHPXGXNC-UHFFFAOYSA-N 0 0 199.298 0.502 10 0 ACAERN CC1(C)C[C@@H](CO)[C@@H]1O 34545575 572092626 /nfs/dbraw/zinc/09/26/26/572092626.db2.gz WPGMUNMZLKEUIX-WDSKDSINSA-N 0 0 130.187 0.386 10 0 ACAERN CC(C)COCCNc1cnnn1C 300933038 572092630 /nfs/dbraw/zinc/09/26/30/572092630.db2.gz MOEMMWNLJZVJSB-UHFFFAOYSA-N 0 0 198.270 0.900 10 0 ACAERN CCn1nncc1NC[C@](C)(O)CC 300973550 572198991 /nfs/dbraw/zinc/19/89/91/572198991.db2.gz RAIKSCNRINGYDB-SECBINFHSA-N 0 0 198.270 0.871 10 0 ACAERN CON(C)C(=O)[C@]12CCC[C@H]1OCC2 687365462 757311995 /nfs/dbraw/zinc/31/19/95/757311995.db2.gz BLQCLDKGKAWRHA-SCZZXKLOSA-N 0 0 199.250 0.965 10 0 ACAERN O=C1c2ccccc2O[C@@H]2O[C@H]12 34545699 572092643 /nfs/dbraw/zinc/09/26/43/572092643.db2.gz LSLXLBOHPHORHF-RKDXNWHRSA-N 0 0 162.144 0.987 10 0 ACAERN CCCN(C)C(=O)CC(C)=O 37098542 572092644 /nfs/dbraw/zinc/09/26/44/572092644.db2.gz HXFMAXKWCQFSTQ-UHFFFAOYSA-N 0 0 157.213 0.834 10 0 ACAERN CCC[C@@H](C)c1c(N)[nH]c(N)nc1=O 17039613 572094958 /nfs/dbraw/zinc/09/49/58/572094958.db2.gz AGTYDWGRMBSXRV-RXMQYKEDSA-N 0 0 196.254 0.838 10 0 ACAERN CC[S@](=O)N[C@@H](C)C[S@@](C)=O 687782052 572094965 /nfs/dbraw/zinc/09/49/65/572094965.db2.gz OFKWICJUCJCFMB-FZYJTZEISA-N 0 0 197.325 0.027 10 0 ACAERN CC(C)=CCc1c(N)[nH]c(N)nc1=O 17039407 572094986 /nfs/dbraw/zinc/09/49/86/572094986.db2.gz RLKDSQJYYFVBLY-UHFFFAOYSA-N 0 0 194.238 0.443 10 0 ACAERN CC[C@@H](C)C(=O)NOC 34577179 572095005 /nfs/dbraw/zinc/09/50/05/572095005.db2.gz JFQLPXPZSKCORC-RXMQYKEDSA-N 0 0 131.175 0.710 10 0 ACAERN COC(=O)N[C@@H](OC)C(C)C 34567055 572095037 /nfs/dbraw/zinc/09/50/37/572095037.db2.gz PCHIPIMWCMTXDK-LURJTMIESA-N 0 0 161.201 0.971 10 0 ACAERN CC[C@@H](C)NC(=O)[C@@H](C)NN(C)C 214918186 572095041 /nfs/dbraw/zinc/09/50/41/572095041.db2.gz LELXJPQNVYKGFQ-HTQZYQBOSA-N 0 0 187.287 0.356 10 0 ACAERN 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/nfs/dbraw/zinc/10/33/41/572103341.db2.gz BETXZASWFLPNQK-IONNQARKSA-N 0 0 169.224 0.677 10 0 ACAERN CC(C)N1C(=O)[C@H]2CC=C[C@@H]1C2=O 34618402 572103397 /nfs/dbraw/zinc/10/33/97/572103397.db2.gz LGOILQAECHJWOE-JGVFFNPUSA-N 0 0 179.219 0.751 10 0 ACAERN [O-][n+]1ccc(N2CCCC2)cc1 34621858 572103407 /nfs/dbraw/zinc/10/34/07/572103407.db2.gz SWMQLHUWGHMFPL-UHFFFAOYSA-N 0 0 164.208 0.920 10 0 ACAERN C[C@@H]1OCC[N@H+](C)[C@H]1CC(=O)[O-] 71478247 572103411 /nfs/dbraw/zinc/10/34/11/572103411.db2.gz ZTLWIVAFBQFCOQ-BQBZGAKWSA-N 0 0 173.212 0.180 10 0 ACAERN CC(=O)S[C@H]1CO[C@@H](CO)C1 34622053 572103417 /nfs/dbraw/zinc/10/34/17/572103417.db2.gz SOBBOOSTRZAZAI-RNFRBKRXSA-N 0 0 176.237 0.416 10 0 ACAERN c1n[nH]nc1[C@@H]1C[NH+]2CCC1CC2 34624992 572103423 /nfs/dbraw/zinc/10/34/23/572103423.db2.gz YYDPVJZHJPXWSB-MRVPVSSYSA-N 0 0 178.239 0.614 10 0 ACAERN CC(C)(C)C(=O)C[C@@H]1CC(=O)N1 34621935 572103436 /nfs/dbraw/zinc/10/34/36/572103436.db2.gz JJTNUJZUYHQXGI-ZCFIWIBFSA-N 0 0 169.224 0.880 10 0 ACAERN 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/nfs/dbraw/zinc/67/38/71/572673871.db2.gz FTYMELMGTRSDDB-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN CO[C@@H]1C[C@H](N2CNCC2=O)C1(C)C 234781649 572674655 /nfs/dbraw/zinc/67/46/55/572674655.db2.gz GGLRBGONXAFMRN-JGVFFNPUSA-N 0 0 198.266 0.189 10 0 ACAERN COC(=O)C(=C(C)O)c1ccncc1 71506245 572161761 /nfs/dbraw/zinc/16/17/61/572161761.db2.gz VKXZVRARXUHVTA-VIFPVBQESA-N 0 0 193.202 0.927 10 0 ACAERN CO[C@H](CCC(C)=O)C(C)=O 238400484 572674664 /nfs/dbraw/zinc/67/46/64/572674664.db2.gz AXJIRRZMWXMFMM-MRVPVSSYSA-N 0 0 158.197 0.960 10 0 ACAERN O=C1CCc2conc2C1 18560970 572161780 /nfs/dbraw/zinc/16/17/80/572161780.db2.gz FDRSLRVQHRBAJO-UHFFFAOYSA-N 0 0 137.138 0.732 10 0 ACAERN O=C1CCc2nccn2C1 18555204 572161814 /nfs/dbraw/zinc/16/18/14/572161814.db2.gz RBEKQZIINASGTM-UHFFFAOYSA-N 0 0 136.154 0.398 10 0 ACAERN COCC1(CNC(=O)C(F)F)CC1 691820211 757363416 /nfs/dbraw/zinc/36/34/16/757363416.db2.gz LPBZEGULWBLDTJ-UHFFFAOYSA-N 0 0 193.193 0.794 10 0 ACAERN Oc1ccc2cnnn2c1 18555682 572161822 /nfs/dbraw/zinc/16/18/22/572161822.db2.gz AOTPFOJNOWENGW-UHFFFAOYSA-N 0 0 135.126 0.435 10 0 ACAERN CNC(=S)NCC1(COC)CC1 691820278 757364223 /nfs/dbraw/zinc/36/42/23/757364223.db2.gz GWZDDEMDFUWMBS-UHFFFAOYSA-N 0 0 188.296 0.507 10 0 ACAERN C[C@H]1CCn2ncnc2C1 18558652 572162812 /nfs/dbraw/zinc/16/28/12/572162812.db2.gz QGKQUYDDXKJUQM-LURJTMIESA-N 0 0 137.186 0.860 10 0 ACAERN Cc1noc(CNC[C@H](O)C2CC2)n1 691692187 757365471 /nfs/dbraw/zinc/36/54/71/757365471.db2.gz KDSQYTIUPDJRBT-QMMMGPOBSA-N 0 0 197.238 0.239 10 0 ACAERN COCC1(C[NH2+][C@H](C)C(=O)[O-])CC1 691807531 757365513 /nfs/dbraw/zinc/36/55/13/757365513.db2.gz FOSFINBNSGCGRG-SSDOTTSWSA-N 0 0 187.239 0.476 10 0 ACAERN Nc1c(CC2CC2)o[nH]c1=O 74342969 572674684 /nfs/dbraw/zinc/67/46/84/572674684.db2.gz JFUSYKDTMYWTBS-UHFFFAOYSA-N 0 0 154.169 0.915 10 0 ACAERN COC(OC)C(=O)N[C@@H]1CC[C@@H]1C 692541865 757375220 /nfs/dbraw/zinc/37/52/20/757375220.db2.gz DKOGGKQKRIIOEL-NKWVEPMBSA-N 0 0 187.239 0.520 10 0 ACAERN COCC1(CNC(=O)OC)CC1 691829949 757367667 /nfs/dbraw/zinc/36/76/67/757367667.db2.gz ITKCKYOHANJTLR-UHFFFAOYSA-N 0 0 173.212 0.769 10 0 ACAERN Cc1noc(CNC[C@@H](O)C2CC2)n1 691692184 757367684 /nfs/dbraw/zinc/36/76/84/757367684.db2.gz KDSQYTIUPDJRBT-MRVPVSSYSA-N 0 0 197.238 0.239 10 0 ACAERN COCC1(C[NH2+][C@@H](C)C(=O)[O-])CC1 691807532 757367734 /nfs/dbraw/zinc/36/77/34/757367734.db2.gz FOSFINBNSGCGRG-ZETCQYMHSA-N 0 0 187.239 0.476 10 0 ACAERN C/C=C\CCNS(=O)(=O)CC 307865137 572676405 /nfs/dbraw/zinc/67/64/05/572676405.db2.gz LPUDKXGTYYPSFW-HYXAFXHYSA-N 0 0 177.269 0.892 10 0 ACAERN C[C@@H](NC1COC1)c1ccnn1C 235195176 572676412 /nfs/dbraw/zinc/67/64/12/572676412.db2.gz XYJYHGKMTSAKCM-SSDOTTSWSA-N 0 0 181.239 0.470 10 0 ACAERN CCC(F)(F)C(=O)N(C)[C@@H](C)CO 692298504 757368553 /nfs/dbraw/zinc/36/85/53/757368553.db2.gz MBFJLGZVUWUEHC-LURJTMIESA-N 0 0 195.209 0.871 10 0 ACAERN COc1coc(CN)n1 74343292 572676416 /nfs/dbraw/zinc/67/64/16/572676416.db2.gz UJFAXLASRFSIEX-UHFFFAOYSA-N 0 0 128.131 0.142 10 0 ACAERN C[C@@H](N)c1nnc(NCC2CC2)o1 235197994 572676419 /nfs/dbraw/zinc/67/64/19/572676419.db2.gz MMJGOLWFAUHIRR-RXMQYKEDSA-N 0 0 182.227 0.911 10 0 ACAERN CCOC(=O)/C=C/CN(C)OC 692005111 757369816 /nfs/dbraw/zinc/36/98/16/757369816.db2.gz HBLGHIMUBCLKSM-AATRIKPKSA-N 0 0 173.212 0.599 10 0 ACAERN CCCc1nccn1C[C@H](C)C(N)=O 69964015 572164179 /nfs/dbraw/zinc/16/41/79/572164179.db2.gz BVAJXPTYFHKVNY-QMMMGPOBSA-N 0 0 195.266 0.957 10 0 ACAERN CCC(F)(F)C(=O)NCC[C@@H](C)O 692300200 757370278 /nfs/dbraw/zinc/37/02/78/757370278.db2.gz OXUBYDVKVJTGCA-ZCFIWIBFSA-N 0 0 195.209 0.919 10 0 ACAERN CCOC(=O)/C=C\CN(C)OC 692005112 757371230 /nfs/dbraw/zinc/37/12/30/757371230.db2.gz HBLGHIMUBCLKSM-WAYWQWQTSA-N 0 0 173.212 0.599 10 0 ACAERN O[C@H]1CCc2[nH]ccc2C1 18615702 572164289 /nfs/dbraw/zinc/16/42/89/572164289.db2.gz FQUFDFSVVOTQMU-ZETCQYMHSA-N 0 0 137.182 0.864 10 0 ACAERN CCC(F)(F)C(=O)NC1(CO)CC1 692367626 757372421 /nfs/dbraw/zinc/37/24/21/757372421.db2.gz XXEHQNYSVSTVRC-UHFFFAOYSA-N 0 0 193.193 0.673 10 0 ACAERN CC[C@@](C)(NC(C)=O)C(C)=O 18684308 572165344 /nfs/dbraw/zinc/16/53/44/572165344.db2.gz HHWGDPXIEWSVOM-MRVPVSSYSA-N 0 0 157.213 0.880 10 0 ACAERN OCc1c[nH]c([C@@H]2C[C@H]3CC[C@@H]2O3)n1 69976348 572166271 /nfs/dbraw/zinc/16/62/71/572166271.db2.gz WTDMWLWSVPARJN-HLTSFMKQSA-N 0 0 194.234 0.937 10 0 ACAERN CCSCCNC(=O)C(C)(C)O 393345549 572166285 /nfs/dbraw/zinc/16/62/85/572166285.db2.gz AALAAKPVLXVAOQ-UHFFFAOYSA-N 0 0 191.296 0.627 10 0 ACAERN CCCn1nncc1NC[C@H](O)CC 300959374 572166307 /nfs/dbraw/zinc/16/63/07/572166307.db2.gz PHAAZNBTEDGEDM-MRVPVSSYSA-N 0 0 198.270 0.871 10 0 ACAERN CCOC(=O)[C@@H]1N=C(C)O[C@H]1C 37632297 572166313 /nfs/dbraw/zinc/16/63/13/572166313.db2.gz IDCDEOFHXDPCQE-CAHLUQPWSA-N 0 0 171.196 0.755 10 0 ACAERN CCCN(CCO)c1nncs1 69967835 572166325 /nfs/dbraw/zinc/16/63/25/572166325.db2.gz KGAKHDGHXWTRGZ-UHFFFAOYSA-N 0 0 187.268 0.747 10 0 ACAERN NC(=O)CCCNCC(F)(F)F 37660398 572166343 /nfs/dbraw/zinc/16/63/43/572166343.db2.gz BXZRCIAGJPQCSM-UHFFFAOYSA-N 0 0 184.161 0.404 10 0 ACAERN COC(OC)C(=O)NCCCCF 692552732 757375164 /nfs/dbraw/zinc/37/51/64/757375164.db2.gz ILTVRKZRBRSXKG-UHFFFAOYSA-N 0 0 193.218 0.471 10 0 ACAERN CO[C@H](C(=O)N1CCCO1)C1CCC1 692784075 757376008 /nfs/dbraw/zinc/37/60/08/757376008.db2.gz VACHFMJYPSATSI-VIFPVBQESA-N 0 0 199.250 0.965 10 0 ACAERN CO[C@H](C(=O)N(C)OC)C1CCC1 692782076 757376091 /nfs/dbraw/zinc/37/60/91/757376091.db2.gz MJBNJAAYADDRBT-QMMMGPOBSA-N 0 0 187.239 0.821 10 0 ACAERN CC[S@](=O)N[C@@H]1CCOC1 687788507 572166390 /nfs/dbraw/zinc/16/63/90/572166390.db2.gz FCIDCADPZXPIAQ-LDWIPMOCSA-N 0 0 163.242 0.049 10 0 ACAERN COC(OC)C(=O)Nc1cnoc1 692644534 757376488 /nfs/dbraw/zinc/37/64/88/757376488.db2.gz BNEREZGEIKEMQV-UHFFFAOYSA-N 0 0 186.167 0.232 10 0 ACAERN COC(OC)C(=O)N[C@@H]1CC[C@H]1C 692541866 757376502 /nfs/dbraw/zinc/37/65/02/757376502.db2.gz DKOGGKQKRIIOEL-RNFRBKRXSA-N 0 0 187.239 0.520 10 0 ACAERN COC(OC)C(=O)NCC1CC1 692629808 757376533 /nfs/dbraw/zinc/37/65/33/757376533.db2.gz BUTVLDASLAFKRC-UHFFFAOYSA-N 0 0 173.212 0.132 10 0 ACAERN CC[C@@](C)(OC(N)=O)C(C)=O 18684678 572166404 /nfs/dbraw/zinc/16/64/04/572166404.db2.gz BBDUFONEVXTKII-SSDOTTSWSA-N 0 0 159.185 0.839 10 0 ACAERN Cc1nonc1CNCC[C@H](C)O 82995544 572166428 /nfs/dbraw/zinc/16/64/28/572166428.db2.gz FWZSTFJCXIYAAG-LURJTMIESA-N 0 0 185.227 0.239 10 0 ACAERN CC[C@@H](C)N(C)C(=O)C(OC)OC 692545111 757377281 /nfs/dbraw/zinc/37/72/81/757377281.db2.gz DDQUSEAMVJVLOD-SSDOTTSWSA-N 0 0 189.255 0.862 10 0 ACAERN C/C=C/CNC(=O)C(OC)OC 692534773 757377373 /nfs/dbraw/zinc/37/73/73/757377373.db2.gz AIDCXYJEXIUACR-SNAWJCMRSA-N 0 0 173.212 0.298 10 0 ACAERN CO[C@@H](C(=O)N(C)OC)C1CCC1 692782075 757377479 /nfs/dbraw/zinc/37/74/79/757377479.db2.gz MJBNJAAYADDRBT-MRVPVSSYSA-N 0 0 187.239 0.821 10 0 ACAERN C[C@@H](O)CCNC(=O)c1cc(N)c[nH]1 82990892 572166440 /nfs/dbraw/zinc/16/64/40/572166440.db2.gz NXJOXLVBPCCILU-ZCFIWIBFSA-N 0 0 197.238 0.098 10 0 ACAERN O=Cc1nc([C@H]2C[C@H]3CC[C@@H]2O3)no1 69976393 572166442 /nfs/dbraw/zinc/16/64/42/572166442.db2.gz PQYJYIZRQLKZFS-VQVTYTSYSA-N 0 0 194.190 0.917 10 0 ACAERN COC(OC)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 692610824 757377797 /nfs/dbraw/zinc/37/77/97/757377797.db2.gz BRJGOUWFDPDWIA-RNLVFQAGSA-N 0 0 199.250 0.520 10 0 ACAERN C[C@H](N[C@@H](C)c1cnccn1)C(N)=O 70025035 572170446 /nfs/dbraw/zinc/17/04/46/572170446.db2.gz QVFJHRANZNUPHY-BQBZGAKWSA-N 0 0 194.238 0.001 10 0 ACAERN COC(OC)C(=O)N[C@H]1CC[C@H]1C 692541869 757378031 /nfs/dbraw/zinc/37/80/31/757378031.db2.gz DKOGGKQKRIIOEL-RQJHMYQMSA-N 0 0 187.239 0.520 10 0 ACAERN CC[C@H](C)N(C)C(=O)C(OC)OC 692545113 757378267 /nfs/dbraw/zinc/37/82/67/757378267.db2.gz DDQUSEAMVJVLOD-ZETCQYMHSA-N 0 0 189.255 0.862 10 0 ACAERN CO[C@@H](C(=O)N1CCCO1)C1CCC1 692784073 757378732 /nfs/dbraw/zinc/37/87/32/757378732.db2.gz VACHFMJYPSATSI-SECBINFHSA-N 0 0 199.250 0.965 10 0 ACAERN COC(OC)C(=O)N[C@H]1CC[C@@H]1C 692541864 757379016 /nfs/dbraw/zinc/37/90/16/757379016.db2.gz DKOGGKQKRIIOEL-BQBZGAKWSA-N 0 0 187.239 0.520 10 0 ACAERN COC(OC)C(=O)NCCCF 692644414 757379461 /nfs/dbraw/zinc/37/94/61/757379461.db2.gz AMJRSALCNOELFU-UHFFFAOYSA-N 0 0 179.191 0.081 10 0 ACAERN C/C=C\CNC(=O)C(OC)OC 692534772 757379512 /nfs/dbraw/zinc/37/95/12/757379512.db2.gz AIDCXYJEXIUACR-PLNGDYQASA-N 0 0 173.212 0.298 10 0 ACAERN COC(OC)C(=O)N1CCCC1 692630425 757379849 /nfs/dbraw/zinc/37/98/49/757379849.db2.gz FMYRPTOLQPMGQO-UHFFFAOYSA-N 0 0 173.212 0.228 10 0 ACAERN COC(OC)C(=O)NC1CCC1 692629809 757380030 /nfs/dbraw/zinc/38/00/30/757380030.db2.gz BWIFZDDIKXEAIZ-UHFFFAOYSA-N 0 0 173.212 0.274 10 0 ACAERN COC(C)(C)[C@@H](O)Cn1ccnc1C 300965176 572187254 /nfs/dbraw/zinc/18/72/54/572187254.db2.gz IRQDOGWMOCTBKG-VIFPVBQESA-N 0 0 198.266 0.977 10 0 ACAERN NCc1nnc(OCC2CC2)s1 87699072 572678947 /nfs/dbraw/zinc/67/89/47/572678947.db2.gz UHYWSFCVKPSQTB-UHFFFAOYSA-N 0 0 185.252 0.786 10 0 ACAERN C[C@H](CCO)SC[C@H](C)C(N)=O 85145500 572684872 /nfs/dbraw/zinc/68/48/72/572684872.db2.gz LYVSTNDEBYLEET-NKWVEPMBSA-N 0 0 191.296 0.612 10 0 ACAERN CC[C@H]1N=C(c2ccncc2)NC1=O 234084970 572192441 /nfs/dbraw/zinc/19/24/41/572192441.db2.gz SWYKQGDZHKJTDF-MRVPVSSYSA-N 0 0 189.218 0.737 10 0 ACAERN CC[C@H]1N=C(c2ccccn2)NC1=O 234084843 572192468 /nfs/dbraw/zinc/19/24/68/572192468.db2.gz LEEUHXUNBHDBSQ-SSDOTTSWSA-N 0 0 189.218 0.737 10 0 ACAERN CC[C@](C)(O)[C@H](O)c1nccn1C 234088599 572192497 /nfs/dbraw/zinc/19/24/97/572192497.db2.gz RKJGBPFCYKQYRZ-APPZFPTMSA-N 0 0 184.239 0.615 10 0 ACAERN C[C@@H]1Sc2nncn2N[C@@H]1C 36150558 572195211 /nfs/dbraw/zinc/19/52/11/572195211.db2.gz FPIVEQMFSDJAMG-UHNVWZDZSA-N 0 0 170.241 0.704 10 0 ACAERN CCOC(=O)[C@@H](CC)NOC 83099490 572195225 /nfs/dbraw/zinc/19/52/25/572195225.db2.gz VATVGJNWTIASSR-ZCFIWIBFSA-N 0 0 161.201 0.479 10 0 ACAERN CC(=O)[C@H](C)CNC(=S)N(C)C 238419222 572701182 /nfs/dbraw/zinc/70/11/82/572701182.db2.gz PPFGOVCJDFHXQJ-ZCFIWIBFSA-N 0 0 188.296 0.648 10 0 ACAERN Nc1ccc(O)cc1-n1ccnn1 249898184 572195269 /nfs/dbraw/zinc/19/52/69/572195269.db2.gz HSWSSAKYSIBYQU-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN CCONCc1ccccc1C(N)=O 83116322 572195280 /nfs/dbraw/zinc/19/52/80/572195280.db2.gz KWBHMWLXMSUKFD-UHFFFAOYSA-N 0 0 194.234 0.827 10 0 ACAERN O=C(N1CC(O)C1)[C@@]12CCCC[C@@H]1C2 693290656 757386803 /nfs/dbraw/zinc/38/68/03/757386803.db2.gz PENFMKNTQLXETL-LDYMZIIASA-N 0 0 195.262 0.770 10 0 ACAERN C[C@@H](NC(=O)[C@@]12CCC[C@@H]1C2)C(N)=O 693254125 757386903 /nfs/dbraw/zinc/38/69/03/757386903.db2.gz DNKQCNFRCCJTCV-BRDIYROLSA-N 0 0 196.250 0.167 10 0 ACAERN CN[C@H](C(=O)OC)c1c(C)n[nH]c1C 83116963 572195303 /nfs/dbraw/zinc/19/53/03/572195303.db2.gz OENUBNSVWLCOQB-QMMMGPOBSA-N 0 0 197.238 0.460 10 0 ACAERN O=C([O-])/C=C/C[NH2+][C@@H]1CCCOC1 236439869 572728492 /nfs/dbraw/zinc/72/84/92/572728492.db2.gz TVWVBEXOXHWXQD-YKXFLQSUSA-N 0 0 185.223 0.396 10 0 ACAERN NC(=O)CNC(=O)[C@@]12CCCC[C@@H]1C2 693290537 757388364 /nfs/dbraw/zinc/38/83/64/757388364.db2.gz ZTEWVDLNFOWWEI-GMSGAONNSA-N 0 0 196.250 0.168 10 0 ACAERN NC(=O)CNC(=O)[C@]12CCCC[C@H]1C2 693290540 757388373 /nfs/dbraw/zinc/38/83/73/757388373.db2.gz 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19931061 572208147 /nfs/dbraw/zinc/20/81/47/572208147.db2.gz CTVNGVKGGGSNMO-SECBINFHSA-N 0 0 174.207 0.853 10 0 ACAERN CS(=O)(=O)NC[C@@]12CCC[C@@H]1C2 693595834 757399187 /nfs/dbraw/zinc/39/91/87/757399187.db2.gz CAFODQAAEWPOIK-SFYZADRCSA-N 0 0 189.280 0.726 10 0 ACAERN Cc1cccnc1N1C(=O)C=CC1=O 19972196 572208632 /nfs/dbraw/zinc/20/86/32/572208632.db2.gz SQTJIJMWJHJPMV-UHFFFAOYSA-N 0 0 188.186 0.819 10 0 ACAERN C/C=C/C(=O)N1CCOC[C@@H]1CCO 694917138 757400448 /nfs/dbraw/zinc/40/04/48/757400448.db2.gz WBNCGEYXGYGQDS-HPOULIHZSA-N 0 0 199.250 0.172 10 0 ACAERN O=Cc1cc2c([nH]1)NC(=O)CN2 75527790 572874947 /nfs/dbraw/zinc/87/49/47/572874947.db2.gz UTDYOCVGDKXBDR-UHFFFAOYSA-N 0 0 165.152 0.191 10 0 ACAERN O=C(C1CC1)N1CCOC[C@@H]1CCO 694917164 757400652 /nfs/dbraw/zinc/40/06/52/757400652.db2.gz WLVQAZCSBMNXOG-VIFPVBQESA-N 0 0 199.250 0.006 10 0 ACAERN C=Cc1cc(N)n(C)n1 75520706 572874957 /nfs/dbraw/zinc/87/49/57/572874957.db2.gz YXLXHBUGTXVRAN-UHFFFAOYSA-N 0 0 123.159 0.645 10 0 ACAERN O=C(C1CC1)N1CCOC[C@H]1CCO 694917163 757401241 /nfs/dbraw/zinc/40/12/41/757401241.db2.gz WLVQAZCSBMNXOG-SECBINFHSA-N 0 0 199.250 0.006 10 0 ACAERN COC[C@@H](CCNC(=O)OC)OC 694488976 757401485 /nfs/dbraw/zinc/40/14/85/757401485.db2.gz PCGPSWNJNSGGKK-SSDOTTSWSA-N 0 0 191.227 0.394 10 0 ACAERN Cc1cnc(N2C(=O)C=CC2=O)s1 19972248 572208706 /nfs/dbraw/zinc/20/87/06/572208706.db2.gz GJISIWRRVDAUIF-UHFFFAOYSA-N 0 0 194.215 0.881 10 0 ACAERN CNC=C(C)C(=N)NC(=O)NC 393354000 572208716 /nfs/dbraw/zinc/20/87/16/572208716.db2.gz GLCDEGORWRZCNO-SNAWJCMRSA-N 0 0 170.216 0.016 10 0 ACAERN CC[C@@H]([NH2+]C[C@@H](C)CO)C(=O)[O-] 83386396 572208729 /nfs/dbraw/zinc/20/87/29/572208729.db2.gz IGGUNLLEZDQTBI-RNFRBKRXSA-N 0 0 175.228 0.068 10 0 ACAERN CCC(CC)(CO)Nc1cnnn1C 300979356 572209121 /nfs/dbraw/zinc/20/91/21/572209121.db2.gz RVMGOBBEFAUFNK-UHFFFAOYSA-N 0 0 198.270 0.778 10 0 ACAERN OC[C@@H]1CSCC[C@@H]1O 36437666 572209929 /nfs/dbraw/zinc/20/99/29/572209929.db2.gz DXABZSKBNKNHCI-RITPCOANSA-N 0 0 148.227 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/nfs/dbraw/zinc/21/08/80/572210880.db2.gz VKTBLBSZZMDJFO-SSDOTTSWSA-N 0 0 199.258 0.293 10 0 ACAERN COC(=O)/C=C/[C@H](C)O 36455580 572210881 /nfs/dbraw/zinc/21/08/81/572210881.db2.gz SUMCTISXZSKAKN-BHYDHMSTSA-N 0 0 130.143 0.096 10 0 ACAERN CONC[C@H](O)COc1ccccc1 70267837 572210895 /nfs/dbraw/zinc/21/08/95/572210895.db2.gz PKKWFXAYLQTNBF-VIFPVBQESA-N 0 0 197.234 0.577 10 0 ACAERN CC(=O)C[C@H](CO)CCCO 113641556 572210901 /nfs/dbraw/zinc/21/09/01/572210901.db2.gz KZUUPEDABKNHAX-MRVPVSSYSA-N 0 0 160.213 0.347 10 0 ACAERN CC[C@](C)(C(=O)[O-])[NH+]1CCC1 687712797 572210902 /nfs/dbraw/zinc/21/09/02/572210902.db2.gz CULLDSPROSTSLR-MRVPVSSYSA-N 0 0 157.213 0.945 10 0 ACAERN COC[C@@H](C(C)C)N1CCC(=O)C1=O 83400222 572210910 /nfs/dbraw/zinc/21/09/10/572210910.db2.gz NDXSOYCBGHVYDN-QMMMGPOBSA-N 0 0 199.250 0.459 10 0 ACAERN Cc1ccc(C(=O)c2nnnn2C)o1 687922327 572210911 /nfs/dbraw/zinc/21/09/11/572210911.db2.gz KZIDDPZRRUNREX-UHFFFAOYSA-N 0 0 192.178 0.343 10 0 ACAERN CCN(CC(=O)OC)Cc1cc[nH]n1 694715113 757407869 /nfs/dbraw/zinc/40/78/69/757407869.db2.gz JHHWXXMDSCCPJC-UHFFFAOYSA-N 0 0 197.238 0.405 10 0 ACAERN CCO[N-]C(=O)C1([NH3+])CC2(CCC2)C1 694728348 757408189 /nfs/dbraw/zinc/40/81/89/757408189.db2.gz RTJAHFYCSQVXGP-UHFFFAOYSA-N 0 0 198.266 0.716 10 0 ACAERN Cc1nn(CC(C)(C)CO)c(=O)o1 694833058 757408244 /nfs/dbraw/zinc/40/82/44/757408244.db2.gz DBROXJLGVKFEOI-UHFFFAOYSA-N 0 0 186.211 0.163 10 0 ACAERN C[C@H](OC1(C[NH3+])CCCC1)C(=O)[O-] 83401527 572210942 /nfs/dbraw/zinc/21/09/42/572210942.db2.gz LCPUUCGARHKZOJ-ZETCQYMHSA-N 0 0 187.239 0.748 10 0 ACAERN CCNC(=O)c1c([C@H](C)O)ccn1C 36456234 572210943 /nfs/dbraw/zinc/21/09/43/572210943.db2.gz KXFRGYUGFMFSEC-ZETCQYMHSA-N 0 0 196.250 0.828 10 0 ACAERN COC(=O)C[C@H]1CCC[C@@H]1O 36455795 572210979 /nfs/dbraw/zinc/21/09/79/572210979.db2.gz ZPDFIJDWUHBDTG-RQJHMYQMSA-N 0 0 158.197 0.711 10 0 ACAERN C[C@@H]1C[C@]1(C)[C@H]1NC(=O)CC1=O 714596716 572913999 /nfs/dbraw/zinc/91/39/99/572913999.db2.gz NOSVMCFEOJYSEE-YRZRMSQOSA-N 0 0 167.208 0.490 10 0 ACAERN Cc1nc(CN2CCC(=O)CC2)no1 20253761 572211301 /nfs/dbraw/zinc/21/13/01/572211301.db2.gz BXAHILOGQFVJHB-UHFFFAOYSA-N 0 0 195.222 0.543 10 0 ACAERN CONC[C@@H](O)COC1CCCC1 70267892 572211312 /nfs/dbraw/zinc/21/13/12/572211312.db2.gz NTHFBMQWXHHMMD-MRVPVSSYSA-N 0 0 189.255 0.458 10 0 ACAERN CO[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1 196467824 572211355 /nfs/dbraw/zinc/21/13/55/572211355.db2.gz ZXFXXCUAVWXSCJ-UYXSQOIJSA-N 0 0 190.239 0.534 10 0 ACAERN O=C(CO)[C@@H](O)C1CCCCC1 36458889 572211360 /nfs/dbraw/zinc/21/13/60/572211360.db2.gz WABAMZFVSHHBGC-VIFPVBQESA-N 0 0 172.224 0.489 10 0 ACAERN COC(=O)C[C@@H]1CCC[C@@H]1O 36455794 572211365 /nfs/dbraw/zinc/21/13/65/572211365.db2.gz ZPDFIJDWUHBDTG-BQBZGAKWSA-N 0 0 158.197 0.711 10 0 ACAERN CNC(=S)[C@@H]1CCCN1C(C)=O 196477010 572213985 /nfs/dbraw/zinc/21/39/85/572213985.db2.gz UTINBEIHRLQKNS-ZETCQYMHSA-N 0 0 186.280 0.544 10 0 ACAERN CCON[C@H](C)C(=O)NC(C)(C)C 70267418 572213991 /nfs/dbraw/zinc/21/39/91/572213991.db2.gz WZMJSSRJRVJSBS-SSDOTTSWSA-N 0 0 188.271 0.831 10 0 ACAERN C[C@H]([C@H]([NH3+])C(=O)[O-])C1(C)N=N1 36486872 572214002 /nfs/dbraw/zinc/21/40/02/572214002.db2.gz ATRUNCZTZLWNMQ-DMTCNVIQSA-N 0 0 157.173 0.216 10 0 ACAERN COC(=O)c1c(C)nsc1N 687795355 572214013 /nfs/dbraw/zinc/21/40/13/572214013.db2.gz KPASMBKTKBLYNQ-UHFFFAOYSA-N 0 0 172.209 0.651 10 0 ACAERN CCn1cc[nH+]c1N[C@H](C)C(=O)[O-] 50607621 572915395 /nfs/dbraw/zinc/91/53/95/572915395.db2.gz OPNVNROCMLJSNK-ZCFIWIBFSA-N 0 0 183.211 0.788 10 0 ACAERN CCC(O)(CC)C[NH2+]CCC(=O)[O-] 83465771 572224993 /nfs/dbraw/zinc/22/49/93/572224993.db2.gz QGZOWQHPKLUNEU-UHFFFAOYSA-N 0 0 189.255 0.602 10 0 ACAERN CC(C)OC(=O)NCC(C)(C)O 83467777 572225007 /nfs/dbraw/zinc/22/50/07/572225007.db2.gz QCHAFNPVXSKOLO-UHFFFAOYSA-N 0 0 175.228 0.892 10 0 ACAERN C[C@H](CCC(=O)[O-])[NH2+]CC(C)(C)O 83461731 572225055 /nfs/dbraw/zinc/22/50/55/572225055.db2.gz YEPKUZQBYLWQEY-SSDOTTSWSA-N 0 0 189.255 0.600 10 0 ACAERN CCC[C@@H](C)NC(=O)[C@@H](C)ON 86335637 572915864 /nfs/dbraw/zinc/91/58/64/572915864.db2.gz YLHVJMWVXQCOMP-RNFRBKRXSA-N 0 0 174.244 0.570 10 0 ACAERN COC[C@H](N)c1nnc(C(C)C)[nH]1 88001812 572915871 /nfs/dbraw/zinc/91/58/71/572915871.db2.gz AFEWUXNQBQHVPL-LURJTMIESA-N 0 0 184.243 0.574 10 0 ACAERN C[C@H](O)C1(O)CCC1 113180863 572233216 /nfs/dbraw/zinc/23/32/16/572233216.db2.gz NRJPEBPOYIKAIT-YFKPBYRVSA-N 0 0 116.160 0.282 10 0 ACAERN CC[C@H]1NCN(CC2(C)CC2)C1=O 234122899 572233227 /nfs/dbraw/zinc/23/32/27/572233227.db2.gz GMSNGTVGLDOSPI-MRVPVSSYSA-N 0 0 182.267 0.954 10 0 ACAERN COC(=O)[C@H](O)C[C@@H]1OCC[C@@H]1C 308188426 572915878 /nfs/dbraw/zinc/91/58/78/572915878.db2.gz HKBJVRDHZYDPSX-RNJXMRFFSA-N 0 0 188.223 0.335 10 0 ACAERN O=C1O[C@H]2C[C@@H]1CC[C@@H]2O 20738547 572233244 /nfs/dbraw/zinc/23/32/44/572233244.db2.gz FJEHNJSXWDSJJG-ZLUOBGJFSA-N 0 0 142.154 0.073 10 0 ACAERN COCCONC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 695832169 757417747 /nfs/dbraw/zinc/41/77/47/757417747.db2.gz DZDJAZVQUZUFMS-BRPSZJMVSA-N 0 0 199.250 0.727 10 0 ACAERN CONC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 695822803 757418329 /nfs/dbraw/zinc/41/83/29/757418329.db2.gz HJPCUTKEYCTVRJ-ZMONIFLSSA-N 0 0 155.197 0.710 10 0 ACAERN C[C@H](O)[C@H](N)c1nc(C2CC2)no1 21009915 572236667 /nfs/dbraw/zinc/23/66/67/572236667.db2.gz ZIBJTOZWKIZVDB-NJGYIYPDSA-N 0 0 183.211 0.328 10 0 ACAERN Cc1c(F)ncnc1N(C)CCO 696362115 757421834 /nfs/dbraw/zinc/42/18/34/757421834.db2.gz MVYITIHJUAPNIB-UHFFFAOYSA-N 0 0 185.202 0.353 10 0 ACAERN Cc1c(F)ncnc1N1CC[C@H](O)C1 696382272 757422131 /nfs/dbraw/zinc/42/21/31/757422131.db2.gz VJVZTFKTEROLTN-ZETCQYMHSA-N 0 0 197.213 0.495 10 0 ACAERN CN(C)[C@@H](C(=O)OCCF)C1CC1 308202909 572930889 /nfs/dbraw/zinc/93/08/89/572930889.db2.gz ALNWBCGWZPUZNP-MRVPVSSYSA-N 0 0 189.230 0.839 10 0 ACAERN C[C@H](O)CNC(=O)C1(C(F)F)CC1 697554365 757422407 /nfs/dbraw/zinc/42/24/07/757422407.db2.gz QGIKSBXMKGSIAO-YFKPBYRVSA-N 0 0 193.193 0.529 10 0 ACAERN COCCN(CCF)C(=O)N(C)C 697074786 757422473 /nfs/dbraw/zinc/42/24/73/757422473.db2.gz LTQNOENDAOURTR-UHFFFAOYSA-N 0 0 192.234 0.586 10 0 ACAERN O=C(NCCO)C1(C(F)F)CC1 697553347 757422532 /nfs/dbraw/zinc/42/25/32/757422532.db2.gz DRJJXZODZDHPGB-UHFFFAOYSA-N 0 0 179.166 0.140 10 0 ACAERN C[C@H](CO)NC(=O)C1(C(F)F)CC1 697553034 757422689 /nfs/dbraw/zinc/42/26/89/757422689.db2.gz DKQASVCPHGWFCR-RXMQYKEDSA-N 0 0 193.193 0.529 10 0 ACAERN CCC(=O)N(CCF)CCOC 697268258 757422702 /nfs/dbraw/zinc/42/27/02/757422702.db2.gz AQGFSVTYVVKPPH-UHFFFAOYSA-N 0 0 177.219 0.841 10 0 ACAERN COCCN(CCF)CC(C)=O 696569291 757424065 /nfs/dbraw/zinc/42/40/65/757424065.db2.gz UVFVHAYEGYZCCQ-UHFFFAOYSA-N 0 0 177.219 0.493 10 0 ACAERN CNC(=S)N(CCF)CCOC 697074109 757424116 /nfs/dbraw/zinc/42/41/16/757424116.db2.gz HYLZZZJDWCNQPL-UHFFFAOYSA-N 0 0 194.275 0.409 10 0 ACAERN CN1C(=O)[C@@H]2CCC[C@H]21 687798389 572237143 /nfs/dbraw/zinc/23/71/43/572237143.db2.gz IREUOJJYBXMOTJ-PHDIDXHHSA-N 0 0 125.171 0.627 10 0 ACAERN CN(CCO)C(=O)C1(C(F)F)CC1 697553548 757424701 /nfs/dbraw/zinc/42/47/01/757424701.db2.gz GQVAPBJWPYPAKI-UHFFFAOYSA-N 0 0 193.193 0.482 10 0 ACAERN Cc1c(F)ncnc1N(C)C[C@@H](C)O 696380570 757425582 /nfs/dbraw/zinc/42/55/82/757425582.db2.gz QELDVSZMWBVMJU-ZCFIWIBFSA-N 0 0 199.229 0.741 10 0 ACAERN Cn1ncc(C(=O)C(F)F)c1N 687714135 572237563 /nfs/dbraw/zinc/23/75/63/572237563.db2.gz CTOAFUQPRYBGMJ-UHFFFAOYSA-N 0 0 175.138 0.450 10 0 ACAERN CN1C(=O)[C@H]2CCC[C@H]21 687798388 572237573 /nfs/dbraw/zinc/23/75/73/572237573.db2.gz IREUOJJYBXMOTJ-NTSWFWBYSA-N 0 0 125.171 0.627 10 0 ACAERN COC[C@H](O)CNc1ccc(N)cn1 70589736 572239701 /nfs/dbraw/zinc/23/97/01/572239701.db2.gz AKMSAYXPKUJPNS-MRVPVSSYSA-N 0 0 197.238 0.083 10 0 ACAERN CCOC(=O)[C@@H](C)c1nnc(C)n1C 86436454 572936503 /nfs/dbraw/zinc/93/65/03/572936503.db2.gz PWFXKKBFMNLZLU-LURJTMIESA-N 0 0 197.238 0.790 10 0 ACAERN CCC[C@H](O)CN1CCOCC1=O 86433384 572936505 /nfs/dbraw/zinc/93/65/05/572936505.db2.gz GOHPJZXPNHGYOS-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN COC[C@H](O)CNc1ncccc1C 70590083 572239737 /nfs/dbraw/zinc/23/97/37/572239737.db2.gz JGKFRQSJZUUVEW-SECBINFHSA-N 0 0 196.250 0.809 10 0 ACAERN CNC(=O)N(CCF)CCOC 697075885 757428190 /nfs/dbraw/zinc/42/81/90/757428190.db2.gz XDQZBGWQTGJVPR-UHFFFAOYSA-N 0 0 178.207 0.244 10 0 ACAERN COCCNc1ncnc(F)c1C 696361559 757428407 /nfs/dbraw/zinc/42/84/07/757428407.db2.gz ISODGWNXMMNICZ-UHFFFAOYSA-N 0 0 185.202 0.982 10 0 ACAERN COCCN(CCF)CCC(C)=O 696568572 757428479 /nfs/dbraw/zinc/42/84/79/757428479.db2.gz OLIDGUPXVPEGNG-UHFFFAOYSA-N 0 0 191.246 0.883 10 0 ACAERN C[C@@H](O)CNC(=O)C1(C(F)F)CC1 697554364 757428556 /nfs/dbraw/zinc/42/85/56/757428556.db2.gz QGIKSBXMKGSIAO-RXMQYKEDSA-N 0 0 193.193 0.529 10 0 ACAERN C[C@@H](CO)NC(=O)C1(C(F)F)CC1 697553038 757428903 /nfs/dbraw/zinc/42/89/03/757428903.db2.gz DKQASVCPHGWFCR-YFKPBYRVSA-N 0 0 193.193 0.529 10 0 ACAERN C[C@H](OC1CCC([NH3+])CC1)C(=O)[O-] 59964017 572333251 /nfs/dbraw/zinc/33/32/51/572333251.db2.gz VRXIRHZAAONYNF-KKMMWDRVSA-N 0 0 187.239 0.746 10 0 ACAERN COCCN(CCF)C(=O)COC 697270575 757429500 /nfs/dbraw/zinc/42/95/00/757429500.db2.gz QVMMQXWFFDFPKN-UHFFFAOYSA-N 0 0 193.218 0.077 10 0 ACAERN Cc1c(F)ncnc1N(C)C[C@H](C)O 696380568 757429855 /nfs/dbraw/zinc/42/98/55/757429855.db2.gz QELDVSZMWBVMJU-LURJTMIESA-N 0 0 199.229 0.741 10 0 ACAERN CCOCCCn1ccnc1CO 83552524 572333271 /nfs/dbraw/zinc/33/32/71/572333271.db2.gz LPEQMUCOCMJUDO-UHFFFAOYSA-N 0 0 184.239 0.802 10 0 ACAERN CCNC(=O)N(CCF)CCOC 697075871 757429875 /nfs/dbraw/zinc/42/98/75/757429875.db2.gz WREMQJMVRHWLKP-UHFFFAOYSA-N 0 0 192.234 0.634 10 0 ACAERN CCCCOC(=O)c1nnn(C)n1 697230793 757430339 /nfs/dbraw/zinc/43/03/39/757430339.db2.gz MNWNSDMBWFVFJE-UHFFFAOYSA-N 0 0 184.199 0.167 10 0 ACAERN COCCN(CCF)C(C)=O 697268944 757430377 /nfs/dbraw/zinc/43/03/77/757430377.db2.gz IUAYQRYEUPIWLQ-UHFFFAOYSA-N 0 0 163.192 0.451 10 0 ACAERN COCCN(CCF)C(=O)C1CC1 697272058 757430565 /nfs/dbraw/zinc/43/05/65/757430565.db2.gz VUYVJSWIKSURJQ-UHFFFAOYSA-N 0 0 189.230 0.841 10 0 ACAERN Cc1c(F)ncnc1NCCCO 696364094 757430842 /nfs/dbraw/zinc/43/08/42/757430842.db2.gz WLRAQFDFBJRSHS-UHFFFAOYSA-N 0 0 185.202 0.718 10 0 ACAERN O=C(NCCCO)C1(C(F)F)CC1 697554727 757431049 /nfs/dbraw/zinc/43/10/49/757431049.db2.gz WONUOWPQAHXLPV-UHFFFAOYSA-N 0 0 193.193 0.530 10 0 ACAERN CCOCOC(=O)c1cc(N)cn1C 83756488 572388716 /nfs/dbraw/zinc/38/87/16/572388716.db2.gz JIXGIYUVOUYXIY-UHFFFAOYSA-N 0 0 198.222 0.758 10 0 ACAERN CCC[C@H](O)[C@@H](O)/C=C\C(=O)OC 308206630 572936522 /nfs/dbraw/zinc/93/65/22/572936522.db2.gz IKKGEJAXGGGXBJ-WXSHZEGDSA-N 0 0 188.223 0.238 10 0 ACAERN COCCN(CCF)C(=O)C(F)F 697268631 757431808 /nfs/dbraw/zinc/43/18/08/757431808.db2.gz GIWLHGOACXGTPL-UHFFFAOYSA-N 0 0 199.172 0.696 10 0 ACAERN Cc1c(F)ncnc1N1CC[C@@H](O)C1 696382269 757431839 /nfs/dbraw/zinc/43/18/39/757431839.db2.gz VJVZTFKTEROLTN-SSDOTTSWSA-N 0 0 197.213 0.495 10 0 ACAERN CCC[C@@H](NOCC(N)=O)C1CC1 308206191 572936528 /nfs/dbraw/zinc/93/65/28/572936528.db2.gz ZANJQVLRMGZHAI-MRVPVSSYSA-N 0 0 186.255 0.572 10 0 ACAERN CNC(=O)/C=C(\C)N(C)C 206792947 572388920 /nfs/dbraw/zinc/38/89/20/572388920.db2.gz PIVLGZMXEMSGCF-AATRIKPKSA-N 0 0 142.202 0.198 10 0 ACAERN CCC(CC)(CO)NC=O 53071935 572414610 /nfs/dbraw/zinc/41/46/10/572414610.db2.gz AJIZNHMUSVYJJW-UHFFFAOYSA-N 0 0 145.202 0.284 10 0 ACAERN CCC[C@H](O)[C@@H](O)/C=C/C(=O)OC 308206626 572936536 /nfs/dbraw/zinc/93/65/36/572936536.db2.gz IKKGEJAXGGGXBJ-JBGJSGBSSA-N 0 0 188.223 0.238 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])c1cccnc1 57936320 572937058 /nfs/dbraw/zinc/93/70/58/572937058.db2.gz IODUQCWTQQRCJQ-POYBYMJQSA-N 0 0 180.207 0.802 10 0 ACAERN CN[C@H](C)c1nnc(N2CCCC2)o1 234439576 572415331 /nfs/dbraw/zinc/41/53/31/572415331.db2.gz UVJXBYFUVNEURP-SSDOTTSWSA-N 0 0 196.254 0.950 10 0 ACAERN C[C@@H](O)C[N@@H+]1CCO[C@H]2CCC[C@@H]21 44420582 572415341 /nfs/dbraw/zinc/41/53/41/572415341.db2.gz UDSJZAHCYTYSOQ-UTLUCORTSA-N 0 0 185.267 0.621 10 0 ACAERN C[C@@H]1C[C@@H]1c1noc([C@H](N)CCO)n1 83804926 572417097 /nfs/dbraw/zinc/41/70/97/572417097.db2.gz UCZKMQRSZRCQKP-DSYKOEDSSA-N 0 0 197.238 0.575 10 0 ACAERN Cc1nc(C(=O)CN)c2ccccn12 107174242 572417108 /nfs/dbraw/zinc/41/71/08/572417108.db2.gz HTQOBZCHBAAAEW-UHFFFAOYSA-N 0 0 189.218 0.784 10 0 ACAERN O=C(NC1COC1)C1(C(F)F)CC1 697586475 757436521 /nfs/dbraw/zinc/43/65/21/757436521.db2.gz MHPJLDJWZALWLK-UHFFFAOYSA-N 0 0 191.177 0.547 10 0 ACAERN C[C@@](C[NH3+])(CC(=O)[O-])c1ccoc1 87307937 572417129 /nfs/dbraw/zinc/41/71/29/572417129.db2.gz PQLOJEZJYBVLPO-VIFPVBQESA-N 0 0 183.207 0.971 10 0 ACAERN CCOC(=O)[C@@H]1CNC(=O)[C@H]1CC 238796114 572417143 /nfs/dbraw/zinc/41/71/43/572417143.db2.gz YCTSUZLGHDQQED-NKWVEPMBSA-N 0 0 185.223 0.322 10 0 ACAERN CCCC[C@H](C(=O)[O-])[C@H](O)[C@@H](C)[NH3+] 238794577 572417148 /nfs/dbraw/zinc/41/71/48/572417148.db2.gz CZPBPPWNARBSJR-GJMOJQLCSA-N 0 0 189.255 0.586 10 0 ACAERN COC(=O)NCC(C)(C)n1cccn1 697604054 757437826 /nfs/dbraw/zinc/43/78/26/757437826.db2.gz HWUAFINEMUDXMV-UHFFFAOYSA-N 0 0 197.238 0.974 10 0 ACAERN CC(C)[C@H](Cn1cccn1)NO 308018581 572417166 /nfs/dbraw/zinc/41/71/66/572417166.db2.gz SXUIVVUMNUJPTP-QMMMGPOBSA-N 0 0 169.228 0.887 10 0 ACAERN COC(=O)[C@@](C)(O)C[C@H]1CCOC1 689732293 572460902 /nfs/dbraw/zinc/46/09/02/572460902.db2.gz GBGOTPUKGHWRFV-APPZFPTMSA-N 0 0 188.223 0.337 10 0 ACAERN Cc1nc(-c2ncsc2N)n(C)n1 74244397 572460912 /nfs/dbraw/zinc/46/09/12/572460912.db2.gz RWKIVONTRZEWJF-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN CCOC(=O)[C@@H](N)c1ccsn1 238253808 572460915 /nfs/dbraw/zinc/46/09/15/572460915.db2.gz XKMFCGQWMYLQLG-LURJTMIESA-N 0 0 186.236 0.706 10 0 ACAERN Cn1cnc2cc(C(=O)CN)sc21 74244421 572460932 /nfs/dbraw/zinc/46/09/32/572460932.db2.gz AQXCUTXCWKLCJD-UHFFFAOYSA-N 0 0 195.247 0.776 10 0 ACAERN CCOC(=O)c1cc(C(N)=O)c(C)[nH]1 238253854 572460955 /nfs/dbraw/zinc/46/09/55/572460955.db2.gz PURFOYMGMYDUQY-UHFFFAOYSA-N 0 0 196.206 0.599 10 0 ACAERN C[C@@H](CCc1cc[nH]n1)N1CC(O)C1 74243467 572460970 /nfs/dbraw/zinc/46/09/70/572460970.db2.gz OQUYKVYECFNHSS-QMMMGPOBSA-N 0 0 195.266 0.407 10 0 ACAERN COC(=O)[C@](C)(O)C[C@H]1CCOC1 689732299 572461021 /nfs/dbraw/zinc/46/10/21/572461021.db2.gz GBGOTPUKGHWRFV-VXNVDRBHSA-N 0 0 188.223 0.337 10 0 ACAERN CCn1cc(C(=O)CCC(C)=O)nn1 714461456 572481378 /nfs/dbraw/zinc/48/13/78/572481378.db2.gz XBKWVEDYPNYGBA-UHFFFAOYSA-N 0 0 195.222 0.850 10 0 ACAERN COC[C@H](C)Cc1nc(CN)no1 87437945 572481384 /nfs/dbraw/zinc/48/13/84/572481384.db2.gz KEVXFUDURBHQAE-ZCFIWIBFSA-N 0 0 185.227 0.353 10 0 ACAERN Cc1cncc(C[C@@H](C[NH3+])C(=O)[O-])c1 74246654 572483279 /nfs/dbraw/zinc/48/32/79/572483279.db2.gz HLYPFQVAFGOCNP-VIFPVBQESA-N 0 0 194.234 0.592 10 0 ACAERN CCNC(=S)N[C@@H](C)[C@@H](O)CC 238263535 572483289 /nfs/dbraw/zinc/48/32/89/572483289.db2.gz QHBFBXIQXOVBDI-BQBZGAKWSA-N 0 0 190.312 0.630 10 0 ACAERN CCOCCCc1nnc(CN)o1 87438314 572483310 /nfs/dbraw/zinc/48/33/10/572483310.db2.gz JQDHMTJWRGADRA-UHFFFAOYSA-N 0 0 185.227 0.497 10 0 ACAERN COC[C@@H](C(C)C)n1nnnc1N 86457253 572941341 /nfs/dbraw/zinc/94/13/41/572941341.db2.gz DSPBHSDPWPBRIT-LURJTMIESA-N 0 0 185.231 0.099 10 0 ACAERN Cc1nc(N)nc(N[C@@H]2C=CCC2)n1 698239697 757449282 /nfs/dbraw/zinc/44/92/82/757449282.db2.gz WGRDDGFQYUQLIK-SSDOTTSWSA-N 0 0 191.238 0.893 10 0 ACAERN Cc1nc(N)nc(N[C@H]2C=CCC2)n1 698239700 757450457 /nfs/dbraw/zinc/45/04/57/757450457.db2.gz WGRDDGFQYUQLIK-ZETCQYMHSA-N 0 0 191.238 0.893 10 0 ACAERN CCOC[C@@H](NC)c1ncccn1 86524367 572953578 /nfs/dbraw/zinc/95/35/78/572953578.db2.gz VEYAETSBRSUONQ-MRVPVSSYSA-N 0 0 181.239 0.774 10 0 ACAERN CCCNC(=O)[C@H](C)C(N)=S 44828459 572486615 /nfs/dbraw/zinc/48/66/15/572486615.db2.gz FLRSMPXSMHBYLD-RXMQYKEDSA-N 0 0 174.269 0.435 10 0 ACAERN CCOC(=O)N(OCCO)C(C)C 238265430 572486623 /nfs/dbraw/zinc/48/66/23/572486623.db2.gz BBTUWUQZSLXYAQ-UHFFFAOYSA-N 0 0 191.227 0.777 10 0 ACAERN NN1CCCC[C@H]1c1cnc(=O)[nH]c1 74246521 572486637 /nfs/dbraw/zinc/48/66/37/572486637.db2.gz IJKGZGGJYSPQSZ-QMMMGPOBSA-N 0 0 194.238 0.171 10 0 ACAERN CCO[C@H]1O[C@@H](OCC)C=C1CO 238269288 572490244 /nfs/dbraw/zinc/49/02/44/572490244.db2.gz PUVVYMHFRJUHEC-BDAKNGLRSA-N 0 0 188.223 0.661 10 0 ACAERN CCO[C@@H]1C[C@H](O)[C@@H](OCC)O1 238266568 572490248 /nfs/dbraw/zinc/49/02/48/572490248.db2.gz KAEILIHAEBPFSU-FXQIFTODSA-N 0 0 176.212 0.493 10 0 ACAERN CCOCc1noc(C[C@@H](C)O)n1 84065287 572490249 /nfs/dbraw/zinc/49/02/49/572490249.db2.gz BFPPOUXGSWDUMG-ZCFIWIBFSA-N 0 0 186.211 0.529 10 0 ACAERN COc1cccnc1[C@H](O)C(C)(C)O 235084464 572490255 /nfs/dbraw/zinc/49/02/55/572490255.db2.gz JNHQCBKOQXSRGY-VIFPVBQESA-N 0 0 197.234 0.895 10 0 ACAERN CCN1Cc2coc(C(=O)CN)c2C1 74246549 572490264 /nfs/dbraw/zinc/49/02/64/572490264.db2.gz ZZCBTTWUCDXCRK-UHFFFAOYSA-N 0 0 194.234 0.757 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])C[C@H]2COCC[C@H]21 250608903 572490297 /nfs/dbraw/zinc/49/02/97/572490297.db2.gz MBPUDJDGPJASER-HRDYMLBCSA-N 0 0 199.250 0.428 10 0 ACAERN CCOCc1ncc(CO)cn1 84065195 572490305 /nfs/dbraw/zinc/49/03/05/572490305.db2.gz QFJQJCYBMHAXGU-UHFFFAOYSA-N 0 0 168.196 0.505 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])C[C@@H]2COCC[C@H]21 250608905 572490317 /nfs/dbraw/zinc/49/03/17/572490317.db2.gz MBPUDJDGPJASER-IWSPIJDZSA-N 0 0 199.250 0.428 10 0 ACAERN O=C1CC[C@@H](SC[C@H](O)CO)C1 86661059 572969716 /nfs/dbraw/zinc/96/97/16/572969716.db2.gz FFYNTIHVNKMEPR-HTQZYQBOSA-N 0 0 190.264 0.194 10 0 ACAERN CCCC(=O)CSC[C@@H](O)CO 86661118 572969718 /nfs/dbraw/zinc/96/97/18/572969718.db2.gz NUWQMEMUDFSULA-QMMMGPOBSA-N 0 0 192.280 0.442 10 0 ACAERN CCOCc1noc([C@@H](C)O)n1 84065328 572490328 /nfs/dbraw/zinc/49/03/28/572490328.db2.gz WQNQKUYPPKXKFB-RXMQYKEDSA-N 0 0 172.184 0.659 10 0 ACAERN CC(C)Cc1nnc([C@H](O)C[NH3+])o1 238180422 572969719 /nfs/dbraw/zinc/96/97/19/572969719.db2.gz QVNBGNMKBOHWDE-ZCFIWIBFSA-N 0 0 185.227 0.260 10 0 ACAERN CC(=O)[C@@](O)(CO)Cc1ccccc1 238182133 572969725 /nfs/dbraw/zinc/96/97/25/572969725.db2.gz HUMGMMIBTGVUFC-NSHDSACASA-N 0 0 194.230 0.542 10 0 ACAERN CCCCc1[nH]nc(N)c1C(N)=O 238266738 572490335 /nfs/dbraw/zinc/49/03/35/572490335.db2.gz BAZDSXNPBWFBBD-UHFFFAOYSA-N 0 0 182.227 0.433 10 0 ACAERN Cc1cccc(SC[C@H](O)CO)n1 86660002 572969731 /nfs/dbraw/zinc/96/97/31/572969731.db2.gz UCHZTCYERDRTRH-MRVPVSSYSA-N 0 0 199.275 0.835 10 0 ACAERN O=C1CC[C@H](SC[C@@H](O)CO)C1 86661062 572970187 /nfs/dbraw/zinc/97/01/87/572970187.db2.gz FFYNTIHVNKMEPR-YUMQZZPRSA-N 0 0 190.264 0.194 10 0 ACAERN CCC(=O)CSC[C@H](O)CO 86661115 572970188 /nfs/dbraw/zinc/97/01/88/572970188.db2.gz NRGLZAMVQAZPFD-SSDOTTSWSA-N 0 0 178.253 0.052 10 0 ACAERN COCCCC(=O)Cc1nccn1C 86751013 572979226 /nfs/dbraw/zinc/97/92/26/572979226.db2.gz KOKXVNNNNSOEKB-UHFFFAOYSA-N 0 0 196.250 0.958 10 0 ACAERN CON(CCO)C[C@H]1CCCCO1 308471989 572999745 /nfs/dbraw/zinc/99/97/45/572999745.db2.gz KVENSJNYUGFTNS-SECBINFHSA-N 0 0 189.255 0.411 10 0 ACAERN CCC[C@H](OC)[C@H]([NH3+])C(=O)[O-] 238267829 572493727 /nfs/dbraw/zinc/49/37/27/572493727.db2.gz QDWNZGOFERJDQK-WDSKDSINSA-N 0 0 161.201 0.213 10 0 ACAERN CC(C)c1cnnn1CC(N)=S 62429954 572497231 /nfs/dbraw/zinc/49/72/31/572497231.db2.gz FUZLQORECZKFOG-UHFFFAOYSA-N 0 0 184.268 0.688 10 0 ACAERN NN[C@H]1CCc2ccc(O)cc2C1 104541683 572999808 /nfs/dbraw/zinc/99/98/08/572999808.db2.gz ZPSWWARJYULERY-VIFPVBQESA-N 0 0 178.235 0.713 10 0 ACAERN CCN1C[C@@H](C(C)=O)CC=N1 238244963 573001182 /nfs/dbraw/zinc/00/11/82/573001182.db2.gz LESBGCBCWHLLRW-QMMMGPOBSA-N 0 0 154.213 0.903 10 0 ACAERN [NH3+][C@H](Cn1ccc2ccoc21)C(=O)[O-] 74247213 572497283 /nfs/dbraw/zinc/49/72/83/572497283.db2.gz XFHBJZSDMJKVSN-SSDOTTSWSA-N 0 0 194.190 0.646 10 0 ACAERN C[N@@H+]1CC[C@H](CC(=O)[O-])[C@@H]2COC[C@H]21 250614075 572497287 /nfs/dbraw/zinc/49/72/87/572497287.db2.gz NLWMRSDUNMRVGW-HRDYMLBCSA-N 0 0 199.250 0.428 10 0 ACAERN C/C=C/C=C\C(=O)N[C@H]1CCNC1=O 699142121 757460265 /nfs/dbraw/zinc/46/02/65/757460265.db2.gz XQGNSIMSRWYADG-NYMSKSTHSA-N 0 0 194.234 0.123 10 0 ACAERN O[C@H](Cn1ccnn1)C1CC1 699106876 757460590 /nfs/dbraw/zinc/46/05/90/757460590.db2.gz RRDAVGHEBCZBLM-SSDOTTSWSA-N 0 0 153.185 0.049 10 0 ACAERN C[C@@](O)(CNN)c1ccc(O)cc1 257931993 573031524 /nfs/dbraw/zinc/03/15/24/573031524.db2.gz TVDHINHONRGRLH-SECBINFHSA-N 0 0 182.223 0.063 10 0 ACAERN CC1(C)C[C@H]1C(=O)N[C@H]1CCNC1=O 699140058 757460783 /nfs/dbraw/zinc/46/07/83/757460783.db2.gz KSPSYJRUMMMMLO-BQBZGAKWSA-N 0 0 196.250 0.037 10 0 ACAERN C/C=C/C=C/C(=O)N[C@H]1CCNC1=O 699142125 757460836 /nfs/dbraw/zinc/46/08/36/757460836.db2.gz XQGNSIMSRWYADG-YURWMZSRSA-N 0 0 194.234 0.123 10 0 ACAERN Cc1nc(-c2nccnn2)sc1N 74248307 572507143 /nfs/dbraw/zinc/50/71/43/572507143.db2.gz AFMNBXZQUFBCBL-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN O=C(N[C@H]1CCNC1=O)OC1CCC1 699125675 757461322 /nfs/dbraw/zinc/46/13/22/757461322.db2.gz YEAKROCTVYGOGV-ZETCQYMHSA-N 0 0 198.222 0.154 10 0 ACAERN CC/C=C(\C)C(=O)N[C@H]1CCNC1=O 699139490 757461441 /nfs/dbraw/zinc/46/14/41/757461441.db2.gz HYYRQSSTIZIUEY-IPWDFOCMSA-N 0 0 196.250 0.347 10 0 ACAERN COC(OC)C(=O)N1CC(C)C1 698497300 757462040 /nfs/dbraw/zinc/46/20/40/757462040.db2.gz ZPMYDSZOGRJSDC-UHFFFAOYSA-N 0 0 173.212 0.084 10 0 ACAERN CCC1CN(C(=O)c2nc[nH]n2)C1 698444150 757462335 /nfs/dbraw/zinc/46/23/35/757462335.db2.gz CFURKOXDYQDABB-UHFFFAOYSA-N 0 0 180.211 0.287 10 0 ACAERN CC/C=C(/C)C(=O)N[C@H]1CCNC1=O 699139496 757463083 /nfs/dbraw/zinc/46/30/83/757463083.db2.gz HYYRQSSTIZIUEY-NZGHECTNSA-N 0 0 196.250 0.347 10 0 ACAERN CC[C@H](C)/C=C\[C@@H](O)CO 307781503 572507224 /nfs/dbraw/zinc/50/72/24/572507224.db2.gz DCGWBQIKYPLGTD-GBSWACPJSA-N 0 0 144.214 0.942 10 0 ACAERN O[C@@H](Cn1ccnn1)C1CC1 699106877 757463165 /nfs/dbraw/zinc/46/31/65/757463165.db2.gz RRDAVGHEBCZBLM-ZETCQYMHSA-N 0 0 153.185 0.049 10 0 ACAERN O=C1CC(OC[C@@H]2CCCO2)C1 85504998 573049776 /nfs/dbraw/zinc/04/97/76/573049776.db2.gz XHYLWHFZARLSLU-QMMMGPOBSA-N 0 0 170.208 0.914 10 0 ACAERN Cc1cc(-n2c(C=O)c[nH]c2=O)no1 74268163 572518696 /nfs/dbraw/zinc/51/86/96/572518696.db2.gz NOQUFCNEZRANAW-UHFFFAOYSA-N 0 0 193.162 0.275 10 0 ACAERN CCCc1cc(C(N)=O)[nH]c(=O)n1 238274664 573059842 /nfs/dbraw/zinc/05/98/42/573059842.db2.gz PSWAZFULQBXHBT-UHFFFAOYSA-N 0 0 181.195 0.234 10 0 ACAERN CC[C@@H](C)CN1CCN[C@@H](C)C1=O 82476294 573059856 /nfs/dbraw/zinc/05/98/56/573059856.db2.gz OJSZVDCJSJHUHM-BDAKNGLRSA-N 0 0 184.283 0.853 10 0 ACAERN CCNC(=S)n1[nH]c(=O)cc1N 238263143 573059857 /nfs/dbraw/zinc/05/98/57/573059857.db2.gz VJUZGOPPFPJJKB-UHFFFAOYSA-N 0 0 186.240 0.435 10 0 ACAERN O=C1CC[C@H](/C=C\CCCCO)N1 308050189 572518730 /nfs/dbraw/zinc/51/87/30/572518730.db2.gz FYNJUXAQTPXKLX-LVCFMKKZSA-N 0 0 183.251 0.984 10 0 ACAERN CC[NH2+][C@H](CC)C[P@@](=O)([O-])O 238281125 572518742 /nfs/dbraw/zinc/51/87/42/572518742.db2.gz UTCWSVZLUUEKBB-ZCFIWIBFSA-N 0 0 181.172 0.552 10 0 ACAERN CCOc1nc(C)cc(C=O)n1 238262815 573059863 /nfs/dbraw/zinc/05/98/63/573059863.db2.gz UCVAGMLNMPPAJV-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN O=Cc1cc2c(nn1)SCCO2 114135229 573059865 /nfs/dbraw/zinc/05/98/65/573059865.db2.gz AJTHFZWWQPLOSB-UHFFFAOYSA-N 0 0 182.204 0.774 10 0 ACAERN CC[C@H](CC(N)=O)C[C@@H](C)C(N)=O 238279994 572518757 /nfs/dbraw/zinc/51/87/57/572518757.db2.gz SUENFGNDGHWQBQ-RQJHMYQMSA-N 0 0 186.255 0.400 10 0 ACAERN CC[C@@H](C[C@@H](C)CC(N)=O)C(N)=O 238280023 572518766 /nfs/dbraw/zinc/51/87/66/572518766.db2.gz NOYWEIDKVZJRSB-RQJHMYQMSA-N 0 0 186.255 0.400 10 0 ACAERN CCC1(c2n[nH]c(=O)[n-]2)CC[NH2+]CC1 62846060 572518770 /nfs/dbraw/zinc/51/87/70/572518770.db2.gz PSSMKMVYTYCXHH-UHFFFAOYSA-N 0 0 196.254 0.129 10 0 ACAERN CCn1nc(C)cc1C[NH2+]CCCO 84243952 572518771 /nfs/dbraw/zinc/51/87/71/572518771.db2.gz UIJHOOOUDWCZLP-UHFFFAOYSA-N 0 0 197.282 0.683 10 0 ACAERN C[C@H]1Cc2ncnc(N)c2[C@H](C)N1C 74268743 572518801 /nfs/dbraw/zinc/51/88/01/572518801.db2.gz LDFDGRNFFIXZRC-BQBZGAKWSA-N 0 0 192.266 0.996 10 0 ACAERN CC[C@H](CC(N)=O)C[C@H](C)C(N)=O 238280883 572518803 /nfs/dbraw/zinc/51/88/03/572518803.db2.gz SUENFGNDGHWQBQ-BQBZGAKWSA-N 0 0 186.255 0.400 10 0 ACAERN CC(=O)CC(=O)NC[C@H]1CCC[C@H]1O 84239052 572518807 /nfs/dbraw/zinc/51/88/07/572518807.db2.gz SKTMFXHMPUYRDU-RKDXNWHRSA-N 0 0 199.250 0.243 10 0 ACAERN CCC[C@@H]1CC(=O)[C@H](O)[C@@H]1O 238265563 573065306 /nfs/dbraw/zinc/06/53/06/573065306.db2.gz SWDPYLXUUAKEAZ-NJUXHZRNSA-N 0 0 158.197 0.097 10 0 ACAERN C/C=C\CCNC(=O)COCCO 308252944 573083678 /nfs/dbraw/zinc/08/36/78/573083678.db2.gz CFEXZIWIBTTYHG-IHWYPQMZSA-N 0 0 187.239 0.078 10 0 ACAERN C[C@@](N)(C[NH+]1CCCCC1)C(=O)[O-] 45229726 572518833 /nfs/dbraw/zinc/51/88/33/572518833.db2.gz TVRJHAWHMNCRNM-SECBINFHSA-N 0 0 186.255 0.274 10 0 ACAERN C/C=C(/C)C(=O)NC[C@H](C)CO 308051066 572518854 /nfs/dbraw/zinc/51/88/54/572518854.db2.gz SANQWVDEZLBCCQ-OJKBXMANSA-N 0 0 171.240 0.697 10 0 ACAERN CCCONC(=O)c1ccon1 699819376 757469865 /nfs/dbraw/zinc/46/98/65/757469865.db2.gz HSKZTFKXZPEXTI-UHFFFAOYSA-N 0 0 170.168 0.746 10 0 ACAERN CCc1cc(C[NH2+]CCCO)n(C)n1 84243954 572518867 /nfs/dbraw/zinc/51/88/67/572518867.db2.gz MFPDNTMVBYPPOB-UHFFFAOYSA-N 0 0 197.282 0.455 10 0 ACAERN CCCONC(=O)c1nccn1C 699825324 757470165 /nfs/dbraw/zinc/47/01/65/757470165.db2.gz UGJYLTXZRXXNGA-UHFFFAOYSA-N 0 0 183.211 0.492 10 0 ACAERN CCNC(=S)N(CC)NCC 238280610 572518883 /nfs/dbraw/zinc/51/88/83/572518883.db2.gz BXBWVXYHNYOTLJ-UHFFFAOYSA-N 0 0 175.301 0.727 10 0 ACAERN CCOC(=O)c1ncc(OC)nc1N 238283328 572518890 /nfs/dbraw/zinc/51/88/90/572518890.db2.gz ROXSXXSRINSRGY-UHFFFAOYSA-N 0 0 197.194 0.244 10 0 ACAERN CCOC(=O)NO[C@@H](C)CO 238277941 573100487 /nfs/dbraw/zinc/10/04/87/573100487.db2.gz DCIRAJPNLWPTLP-YFKPBYRVSA-N 0 0 163.173 0.045 10 0 ACAERN CCc1cc(COC2C[NH2+]C2)n(C)n1 84245402 572518905 /nfs/dbraw/zinc/51/89/05/572518905.db2.gz VDDACZYZQMFQBI-UHFFFAOYSA-N 0 0 195.266 0.471 10 0 ACAERN Cc1cc(C[NH2+]CC[C@@H](C)O)n(C)n1 84244733 572518917 /nfs/dbraw/zinc/51/89/17/572518917.db2.gz YMVNTAZXUKTUCZ-SECBINFHSA-N 0 0 197.282 0.589 10 0 ACAERN Cc1cc(C[NH2+]CCCO)n(C)n1 84243950 572518934 /nfs/dbraw/zinc/51/89/34/572518934.db2.gz JWPQOBQVQCJUPK-UHFFFAOYSA-N 0 0 183.255 0.201 10 0 ACAERN C[N@@H+]1CCCC[C@@H]1[C@H](CO)C(=O)[O-] 250664688 572521349 /nfs/dbraw/zinc/52/13/49/572521349.db2.gz ZLWSOHZJDJLAFE-JGVFFNPUSA-N 0 0 187.239 0.164 10 0 ACAERN C/C=C1\C[C@@H]1CO 307788235 572522608 /nfs/dbraw/zinc/52/26/08/572522608.db2.gz UGEXSHKZDSWSRE-AOPYWJJESA-N 0 0 98.145 0.945 10 0 ACAERN COC[C@](C)(O)Cc1cc(C)nn1C 84262038 572522623 /nfs/dbraw/zinc/52/26/23/572522623.db2.gz AJKUSMUFLRRMSB-SNVBAGLBSA-N 0 0 198.266 0.668 10 0 ACAERN C/C=C(\C)C(=O)NC[C@@H](C)CO 308051074 572523617 /nfs/dbraw/zinc/52/36/17/572523617.db2.gz SANQWVDEZLBCCQ-VKDKVYATSA-N 0 0 171.240 0.697 10 0 ACAERN CC[C@H](C)n1cnc(CO)c1CO 238287290 572523618 /nfs/dbraw/zinc/52/36/18/572523618.db2.gz FAGDJNCUMYJLJD-ZETCQYMHSA-N 0 0 184.239 0.839 10 0 ACAERN CC(=O)N1CCc2[nH]c(C=O)cc2C1 74270337 572523622 /nfs/dbraw/zinc/52/36/22/572523622.db2.gz FUIZSXHYMQTGCB-UHFFFAOYSA-N 0 0 192.218 0.732 10 0 ACAERN N=C(c1ccccn1)N1CCOCC1 62995550 572523636 /nfs/dbraw/zinc/52/36/36/572523636.db2.gz QHTACYKDWPODOF-UHFFFAOYSA-N 0 0 191.234 0.739 10 0 ACAERN COc1ccccc1[C@H]1NC(=O)[C@H]1N 74270249 572523638 /nfs/dbraw/zinc/52/36/38/572523638.db2.gz IOVMQFZQDUGKJA-DTWKUNHWSA-N 0 0 192.218 0.193 10 0 ACAERN Nc1ncc([C@H]2CC(=O)CCN2)cn1 74269765 572523674 /nfs/dbraw/zinc/52/36/74/572523674.db2.gz PJAGIJAHXOPTSL-MRVPVSSYSA-N 0 0 192.222 0.052 10 0 ACAERN C[C@H](O)CCCNc1cnn(C)c1 308274376 573121621 /nfs/dbraw/zinc/12/16/21/573121621.db2.gz UTRNWZMFTHFAIB-QMMMGPOBSA-N 0 0 183.255 0.993 10 0 ACAERN O=C1CCN(Cc2cscn2)C1=O 82626337 573134830 /nfs/dbraw/zinc/13/48/30/573134830.db2.gz RPKDMLVBAPVVEF-UHFFFAOYSA-N 0 0 196.231 0.445 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1NC(=O)OCCO 717148061 573134834 /nfs/dbraw/zinc/13/48/34/573134834.db2.gz ZHJCBTMPPOGOGY-RYPBNFRJSA-N 0 0 199.250 0.749 10 0 ACAERN CCOC[C@H](O)COC(=O)CC 238292249 572528700 /nfs/dbraw/zinc/52/87/00/572528700.db2.gz AIDBSKVECNPYAT-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN O=C(NC[C@@H]1CCC[C@H]1CO)C1CC1 84313362 572528709 /nfs/dbraw/zinc/52/87/09/572528709.db2.gz FUPWLMRETPZMPF-UWVGGRQHSA-N 0 0 197.278 0.921 10 0 ACAERN CCOC[C@@]1(C)OC[C@H](CO)O1 238289666 572528716 /nfs/dbraw/zinc/52/87/16/572528716.db2.gz MRGWSELWRVZDLH-YUMQZZPRSA-N 0 0 176.212 0.147 10 0 ACAERN C[C@@H](CC(N)=S)N(C)C(N)=O 63088393 572528720 /nfs/dbraw/zinc/52/87/20/572528720.db2.gz HDLUPMFMJSPRKN-BYPYZUCNSA-N 0 0 175.257 0.062 10 0 ACAERN CN[C@H](C(=O)OC)[C@@H](C)OC1CC1 713277204 572528730 /nfs/dbraw/zinc/52/87/30/572528730.db2.gz QKNRLYUNEPAJLW-SVRRBLITSA-N 0 0 187.239 0.315 10 0 ACAERN C[C@H](N)c1nc(-c2cccnn2)no1 74273188 572528731 /nfs/dbraw/zinc/52/87/31/572528731.db2.gz ZVTFVYCASRJWFU-YFKPBYRVSA-N 0 0 191.194 0.546 10 0 ACAERN CCOC(=O)C(=O)[C@H]1CCCO1 238291942 572528741 /nfs/dbraw/zinc/52/87/41/572528741.db2.gz JYNAEICLKGIKEA-ZCFIWIBFSA-N 0 0 172.180 0.298 10 0 ACAERN CCOCc1cn(CC)c(=O)[nH]c1=O 238296526 572534298 /nfs/dbraw/zinc/53/42/98/572534298.db2.gz YZMSIHOIHSTVMG-UHFFFAOYSA-N 0 0 198.222 0.093 10 0 ACAERN O=Cc1ccc(-c2cnc(=O)[nH]c2)[nH]1 74276604 572534307 /nfs/dbraw/zinc/53/43/07/572534307.db2.gz LISNOYWOLHTLAG-UHFFFAOYSA-N 0 0 189.174 0.578 10 0 ACAERN C[NH2+][C@@](COC)(CC(=O)[O-])C(C)C 87500323 572534311 /nfs/dbraw/zinc/53/43/11/572534311.db2.gz LJAUYMOSPIQJMF-SECBINFHSA-N 0 0 189.255 0.722 10 0 ACAERN CCNC(=O)c1cccc(N(C)C)n1 115096975 573161334 /nfs/dbraw/zinc/16/13/34/573161334.db2.gz CCICVHRNWVGLTE-UHFFFAOYSA-N 0 0 193.250 0.897 10 0 ACAERN CC(C)(C)[C@@H]1C[C@H]1C(=O)N1CC(O)C1 699982111 757479211 /nfs/dbraw/zinc/47/92/11/757479211.db2.gz LRXJVXRLIUVZLY-RKDXNWHRSA-N 0 0 197.278 0.872 10 0 ACAERN CC(C)(C)[C@@H]1C[C@H]1C(=O)NCCO 699980315 757479423 /nfs/dbraw/zinc/47/94/23/757479423.db2.gz AQYCANPYKVJVIE-HTQZYQBOSA-N 0 0 185.267 0.777 10 0 ACAERN CCOCCC1N=NC(=S)N1 53733405 572534333 /nfs/dbraw/zinc/53/43/33/572534333.db2.gz NJUBYDCECYQPAV-UHFFFAOYSA-N 0 0 173.241 0.672 10 0 ACAERN Cn1nc2cccc(O)c2c1CCO 250810564 572534341 /nfs/dbraw/zinc/53/43/41/572534341.db2.gz WOVDLTFDGJEVGB-UHFFFAOYSA-N 0 0 192.218 0.814 10 0 ACAERN C[C@@H](O)/C=C\COC=O 307791804 572534354 /nfs/dbraw/zinc/53/43/54/572534354.db2.gz BLYBWJUTGKVDFY-VROIDLATSA-N 0 0 130.143 0.096 10 0 ACAERN CC[C@@H](F)CN1CCC[C@H]1C(N)=O 308285277 573162751 /nfs/dbraw/zinc/16/27/51/573162751.db2.gz CZJNSQDRLXBWNW-SFYZADRCSA-N 0 0 188.246 0.684 10 0 ACAERN COC[C@H](C)CC(N)=O 82707735 573166336 /nfs/dbraw/zinc/16/63/36/573166336.db2.gz HQMDVQZBNKYNBL-RXMQYKEDSA-N 0 0 131.175 0.144 10 0 ACAERN CC[C@H](CC(N)=O)CC(=O)OC 238294587 572534373 /nfs/dbraw/zinc/53/43/73/572534373.db2.gz JRJYPIGFHUWPSA-ZCFIWIBFSA-N 0 0 173.212 0.451 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(=O)[nH]c1 104675089 573168123 /nfs/dbraw/zinc/16/81/23/573168123.db2.gz DNTSDWNMKFOZNS-MRVPVSSYSA-N 0 0 166.180 0.376 10 0 ACAERN C[C@H](O)/C=C\COC=O 307791803 572534384 /nfs/dbraw/zinc/53/43/84/572534384.db2.gz BLYBWJUTGKVDFY-GFNSNHMOSA-N 0 0 130.143 0.096 10 0 ACAERN COC[C@H](C1CC1)[NH+]1CC(C(=O)[O-])C1 87500100 572534385 /nfs/dbraw/zinc/53/43/85/572534385.db2.gz GFQDLXBBZDENTP-SECBINFHSA-N 0 0 199.250 0.428 10 0 ACAERN CCOCCOC[C@H](C)OC(C)=O 308305227 573198699 /nfs/dbraw/zinc/19/86/99/573198699.db2.gz NJYZKVMBDVBQSY-QMMMGPOBSA-N 0 0 190.239 0.991 10 0 ACAERN Cc1cnc(C=O)n1-c1ccn(C)n1 74274742 572537318 /nfs/dbraw/zinc/53/73/18/572537318.db2.gz JHORDOCZEFXMQI-UHFFFAOYSA-N 0 0 190.206 0.727 10 0 ACAERN Cc1ccnc(-c2nc(CN)no2)c1 74274791 572537382 /nfs/dbraw/zinc/53/73/82/572537382.db2.gz SBMMLHQOXUVJHN-UHFFFAOYSA-N 0 0 190.206 0.899 10 0 ACAERN COC[C@](C[NH3+])(CC(=O)[O-])C(C)C 87501356 572537391 /nfs/dbraw/zinc/53/73/91/572537391.db2.gz LAAYQLPKPNEYED-SECBINFHSA-N 0 0 189.255 0.709 10 0 ACAERN Cc1c[nH]nc1-c1cnc(CN)nn1 74274608 572537400 /nfs/dbraw/zinc/53/74/00/572537400.db2.gz QETIIUCLPKXPIC-UHFFFAOYSA-N 0 0 190.210 0.029 10 0 ACAERN CCN(C)C(=O)NC[C@H](C)O 85967228 573214844 /nfs/dbraw/zinc/21/48/44/573214844.db2.gz WBSYJBGRQQQQDY-LURJTMIESA-N 0 0 160.217 0.029 10 0 ACAERN Cn1ccc([C@H](O)CCCO)n1 236081022 572611796 /nfs/dbraw/zinc/61/17/96/572611796.db2.gz HFFUZDFGSXAHHZ-MRVPVSSYSA-N 0 0 170.212 0.226 10 0 ACAERN C/C=C/COCCCO 78327792 573216681 /nfs/dbraw/zinc/21/66/81/573216681.db2.gz XAQCTESBEZQLDC-NSCUHMNNSA-N 0 0 130.187 0.962 10 0 ACAERN CC(C)c1cc([C@@H](C[NH3+])C(=O)[O-])no1 107188654 573216691 /nfs/dbraw/zinc/21/66/91/573216691.db2.gz AMQRVUAYTNQXAM-ZCFIWIBFSA-N 0 0 198.222 0.925 10 0 ACAERN CS(=O)(=O)[C@H]1CCC(=O)C1 82819908 573216697 /nfs/dbraw/zinc/21/66/97/573216697.db2.gz BZTANLMBSJZGFK-LURJTMIESA-N 0 0 162.210 0.153 10 0 ACAERN Cc1nc(C=O)c2c(n1)CCOC2 74306564 572611824 /nfs/dbraw/zinc/61/18/24/572611824.db2.gz FETIIWSQJLFSJA-UHFFFAOYSA-N 0 0 178.191 0.670 10 0 ACAERN Cn1nccc1CC[C@H](O)CCCO 236077525 572611826 /nfs/dbraw/zinc/61/18/26/572611826.db2.gz YOAOCQOWHJWXIT-SNVBAGLBSA-N 0 0 198.266 0.486 10 0 ACAERN COc1ccc(N)c2c1C(=O)CO2 714110196 572611835 /nfs/dbraw/zinc/61/18/35/572611835.db2.gz OOCDPWYJWZAKLR-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN CC(=O)N1CCc2[nH]c(C=O)cc21 74306541 572611836 /nfs/dbraw/zinc/61/18/36/572611836.db2.gz VKXKTBYPTOETGI-UHFFFAOYSA-N 0 0 178.191 0.736 10 0 ACAERN CC[C@@H](C)[C@@H]1CNC(=O)CC1=O 140850598 572611848 /nfs/dbraw/zinc/61/18/48/572611848.db2.gz IYVKFHWGAIHDSK-RQJHMYQMSA-N 0 0 169.224 0.738 10 0 ACAERN Cc1cn(C)nc1-c1oncc1N 74306379 572611849 /nfs/dbraw/zinc/61/18/49/572611849.db2.gz XODMCKMPPKMNJN-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN Cc1n[nH]cc1-c1cnc(CN)o1 74306351 572611871 /nfs/dbraw/zinc/61/18/71/572611871.db2.gz NFYKNNNBFFWZLS-UHFFFAOYSA-N 0 0 178.195 0.832 10 0 ACAERN Cc1cccc(C(=O)[O-])c1[C@H]([NH3+])CO 72197741 572611878 /nfs/dbraw/zinc/61/18/78/572611878.db2.gz KRHOIJUSXVDWRZ-MRVPVSSYSA-N 0 0 195.218 0.685 10 0 ACAERN COCOc1cc(CCO)ccc1O 238357560 572611884 /nfs/dbraw/zinc/61/18/84/572611884.db2.gz MLFAILODNXTGNQ-UHFFFAOYSA-N 0 0 198.218 0.910 10 0 ACAERN COC(=O)c1ncc(C=O)cc1OC 238358614 572611888 /nfs/dbraw/zinc/61/18/88/572611888.db2.gz ONDFQXLKCRTDPI-UHFFFAOYSA-N 0 0 195.174 0.689 10 0 ACAERN COC(=O)N[C@H]1CC[C@H](O)C1 238321255 573228520 /nfs/dbraw/zinc/22/85/20/573228520.db2.gz FRCHDHURFZJQGS-WDSKDSINSA-N 0 0 159.185 0.256 10 0 ACAERN CN(C[C@H]1CCCO1)Cn1cnnc1 760541731 757486841 /nfs/dbraw/zinc/48/68/41/757486841.db2.gz KYGWESCSHDPIDT-SECBINFHSA-N 0 0 196.254 0.346 10 0 ACAERN COc1nc(C)cc(N2CCCO2)n1 760597449 757487107 /nfs/dbraw/zinc/48/71/07/757487107.db2.gz IRRDKBZGYDTQOM-UHFFFAOYSA-N 0 0 195.222 0.935 10 0 ACAERN CC[C@@H](O)Cc1ccnc(N)c1 69941956 572611936 /nfs/dbraw/zinc/61/19/36/572611936.db2.gz AKJLAEGWRYTCCS-MRVPVSSYSA-N 0 0 166.224 0.977 10 0 ACAERN C[C@H]1COCC[C@@H]1C(=O)OCCO 308311244 573229269 /nfs/dbraw/zinc/22/92/69/573229269.db2.gz RMKNORLHLWJYOR-YUMQZZPRSA-N 0 0 188.223 0.195 10 0 ACAERN CNC(=O)CN[C@H](C)c1cncs1 132144310 573229271 /nfs/dbraw/zinc/22/92/71/573229271.db2.gz UGIXVIYPSZZBCM-ZCFIWIBFSA-N 0 0 199.279 0.540 10 0 ACAERN CN1C(=O)CNc2cc(O)ccc21 257975807 573229276 /nfs/dbraw/zinc/22/92/76/573229276.db2.gz ZBWLACLVWZIWML-UHFFFAOYSA-N 0 0 178.191 0.781 10 0 ACAERN CCOCCCC(=O)c1c[nH]nc1N 689543456 572619861 /nfs/dbraw/zinc/61/98/61/572619861.db2.gz LGXAZWJMRSOZPJ-UHFFFAOYSA-N 0 0 197.238 0.991 10 0 ACAERN O=CC(=O)c1cnc2cc[nH]cc1-2 74309379 572619864 /nfs/dbraw/zinc/61/98/64/572619864.db2.gz COUVNYMPRVNNHK-UHFFFAOYSA-N 0 0 174.159 0.945 10 0 ACAERN CC(C)[C@@H]1C[C@H](C(=O)[O-])[NH2+]1 258599716 573229290 /nfs/dbraw/zinc/22/92/90/573229290.db2.gz UUHMLRAEKXIGOB-NTSWFWBYSA-N 0 0 143.186 0.458 10 0 ACAERN CN(Cc1cc[nH]n1)CC1OCCO1 777583276 757490285 /nfs/dbraw/zinc/49/02/85/757490285.db2.gz RCXMKLKMQFNSBB-UHFFFAOYSA-N 0 0 197.238 0.214 10 0 ACAERN COC(=O)C[C@H](O)c1ccccc1O 238368670 572632955 /nfs/dbraw/zinc/63/29/55/572632955.db2.gz VUPCGMYOGZFIBW-VIFPVBQESA-N 0 0 196.202 0.989 10 0 ACAERN COC(=O)/C=C/[C@H](O)[C@H](C)OC 238369386 572632964 /nfs/dbraw/zinc/63/29/64/572632964.db2.gz GWBUMNHQZPZUBU-UGLWGPHMSA-N 0 0 174.196 0.111 10 0 ACAERN COC(=O)c1occc1[C@@H]([NH3+])C(=O)[O-] 238368744 572632968 /nfs/dbraw/zinc/63/29/68/572632968.db2.gz WMMPSKKUUOWFHN-RXMQYKEDSA-N 0 0 199.162 0.151 10 0 ACAERN C=C(Cl)C(=O)OC[C@@H](C)O 115992267 573236146 /nfs/dbraw/zinc/23/61/46/573236146.db2.gz IWRFOAPMWBZCBY-SCSAIBSYSA-N 0 0 164.588 0.663 10 0 ACAERN CCC[C@H]([NH3+])C(=O)N1CC=CC1 308081207 572635373 /nfs/dbraw/zinc/63/53/73/572635373.db2.gz JBOLVDSLYTYVEY-QMMMGPOBSA-N 0 0 168.240 0.512 10 0 ACAERN C[C@@H]1C[C@H]1NC(=O)c1cncc(N)n1 235276555 572635381 /nfs/dbraw/zinc/63/53/81/572635381.db2.gz UNKCJBHKYAEESU-PHDIDXHHSA-N 0 0 192.222 0.197 10 0 ACAERN Nc1c[nH]nc1Cc1cccnc1 74309186 572635386 /nfs/dbraw/zinc/63/53/86/572635386.db2.gz QBEWCSQSVAKSSK-UHFFFAOYSA-N 0 0 174.207 0.978 10 0 ACAERN Cn1cc(CCC(=O)C2CC2)nn1 236115161 572635397 /nfs/dbraw/zinc/63/53/97/572635397.db2.gz VMOQWMAGKWNHGU-UHFFFAOYSA-N 0 0 179.223 0.727 10 0 ACAERN O=Cc1nonc1-c1ccncc1 74309013 572635418 /nfs/dbraw/zinc/63/54/18/572635418.db2.gz UTQCTYWTXGXZTI-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN Cc1cc(-c2ncncc2N)n[nH]1 74308714 572635421 /nfs/dbraw/zinc/63/54/21/572635421.db2.gz FFOZWQVIPPJJPS-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CC[C@@H](O)CN1CCCCC1=O 48235671 572639354 /nfs/dbraw/zinc/63/93/54/572639354.db2.gz BUSCSPQBYXQXEX-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN CC(C)OC(=O)c1snnc1N 257976479 573236173 /nfs/dbraw/zinc/23/61/73/573236173.db2.gz WFERVGJUYNASKX-UHFFFAOYSA-N 0 0 187.224 0.686 10 0 ACAERN CCCOC(=O)[C@@H]1CCNC(=O)CC1 815424717 757495431 /nfs/dbraw/zinc/49/54/31/757495431.db2.gz HMQZNCFJZKCXMO-QMMMGPOBSA-N 0 0 199.250 0.856 10 0 ACAERN CCn1ncc(C(=O)OCCOC)n1 815427154 757495595 /nfs/dbraw/zinc/49/55/95/757495595.db2.gz NCXQMPRSJLFVGV-UHFFFAOYSA-N 0 0 199.210 0.101 10 0 ACAERN CC(C)OC(=O)[C@@H]1CCNC(=O)CC1 815420030 757495733 /nfs/dbraw/zinc/49/57/33/757495733.db2.gz IXSIPOFKMVXHDJ-QMMMGPOBSA-N 0 0 199.250 0.854 10 0 ACAERN CC(C)OC(=O)[C@H]1CCNC(=O)CC1 815420029 757495851 /nfs/dbraw/zinc/49/58/51/757495851.db2.gz IXSIPOFKMVXHDJ-MRVPVSSYSA-N 0 0 199.250 0.854 10 0 ACAERN Cc1cccc(C(=O)[O-])c1[C@H](N)C[NH3+] 72200411 572639413 /nfs/dbraw/zinc/63/94/13/572639413.db2.gz CXDZWRJPDAOADM-MRVPVSSYSA-N 0 0 194.234 0.652 10 0 ACAERN CCCOC(=O)[C@H]1CCNC(=O)CC1 815424716 757496283 /nfs/dbraw/zinc/49/62/83/757496283.db2.gz HMQZNCFJZKCXMO-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN CCn1ncc(C(=O)OCC(C)=O)n1 815429871 757496303 /nfs/dbraw/zinc/49/63/03/757496303.db2.gz OKGTYRIZGUOWNS-UHFFFAOYSA-N 0 0 197.194 0.044 10 0 ACAERN COC(=O)NC[C@@H](C)C(N)=S 54154144 572639418 /nfs/dbraw/zinc/63/94/18/572639418.db2.gz BYKVTRWOLNNQMP-SCSAIBSYSA-N 0 0 176.241 0.265 10 0 ACAERN Cc1c(N)cnn1-c1ncccn1 48218406 572639436 /nfs/dbraw/zinc/63/94/36/572639436.db2.gz QCOJXFBEONRPBI-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN C[C@H](O)Cn1ccccc1=O 48235628 572639458 /nfs/dbraw/zinc/63/94/58/572639458.db2.gz AGTZYELKLGIPIS-ZETCQYMHSA-N 0 0 153.181 0.229 10 0 ACAERN COC(=O)C1=C(NCCCO)CCC1 238378275 572641275 /nfs/dbraw/zinc/64/12/75/572641275.db2.gz YOHCNPHOQUMCRC-UHFFFAOYSA-N 0 0 199.250 0.569 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N[C@@H](CO)C1CC1 827950070 757498163 /nfs/dbraw/zinc/49/81/63/757498163.db2.gz UFHNMSZHKMIOFL-QNSHHTMESA-N 0 0 197.278 0.920 10 0 ACAERN COC[C@H](O)[C@@H](C)C(OC)OC 238378492 572641278 /nfs/dbraw/zinc/64/12/78/572641278.db2.gz ZMYVIXNIVSYDRC-RQJHMYQMSA-N 0 0 178.228 0.249 10 0 ACAERN CC[C@@H]1C[C@H]1C(=O)N[C@H](CO)C1CC1 827950071 757498432 /nfs/dbraw/zinc/49/84/32/757498432.db2.gz UFHNMSZHKMIOFL-SZEHBUNVSA-N 0 0 197.278 0.920 10 0 ACAERN CC[C@@H](O)Cn1c(C)cc(C)nc1=O 48235611 572641291 /nfs/dbraw/zinc/64/12/91/572641291.db2.gz UUDXMKGHGBFCJA-SECBINFHSA-N 0 0 196.250 0.631 10 0 ACAERN COC(=O)NC[C@H](C)C(N)=S 54154143 572641302 /nfs/dbraw/zinc/64/13/02/572641302.db2.gz BYKVTRWOLNNQMP-BYPYZUCNSA-N 0 0 176.241 0.265 10 0 ACAERN CC[C@H](O)Cn1c(C)cc(C)nc1=O 48235610 572641315 /nfs/dbraw/zinc/64/13/15/572641315.db2.gz UUDXMKGHGBFCJA-VIFPVBQESA-N 0 0 196.250 0.631 10 0 ACAERN C[C@H](O)CN1CCCCC1=O 48235666 572641368 /nfs/dbraw/zinc/64/13/68/572641368.db2.gz UIAWRZZLFDSISI-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN COc1ccc2c(c1N)C(=O)CO2 714116355 572641373 /nfs/dbraw/zinc/64/13/73/572641373.db2.gz YTXFNETUODOUGB-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN CC(=O)[C@@H](C)N(C)Cc1cnn(C)c1 50152912 573241980 /nfs/dbraw/zinc/24/19/80/573241980.db2.gz ATANISXQFQIFOQ-MRVPVSSYSA-N 0 0 195.266 0.829 10 0 ACAERN CC1(C)OC[C@H](C[C@H](O)CCO)O1 196915367 572651795 /nfs/dbraw/zinc/65/17/95/572651795.db2.gz GXUQKPWNPWNOOW-SFYZADRCSA-N 0 0 190.239 0.271 10 0 ACAERN COC[C@H](N)c1nc(C)c(C)o1 74330245 572651816 /nfs/dbraw/zinc/65/18/16/572651816.db2.gz IREJULNQRXYTEN-ZETCQYMHSA-N 0 0 170.212 0.938 10 0 ACAERN C[C@H](C(=O)O[C@H]1CNOC1)C1CCC1 848056759 757501688 /nfs/dbraw/zinc/50/16/88/757501688.db2.gz HVPAQUFIOVYRDK-CBAPKCEASA-N 0 0 199.250 0.869 10 0 ACAERN CC/C(=C\NC(C)=O)N(C)C 307859851 572659630 /nfs/dbraw/zinc/65/96/30/572659630.db2.gz JVBWZTGGTFYHQK-SOFGYWHQSA-N 0 0 156.229 0.936 10 0 ACAERN C[C@@H]1Cc2o[n-]c(=O)c2[C@@H](C)[NH2+]1 74334587 572659639 /nfs/dbraw/zinc/65/96/39/572659639.db2.gz HPWJSADOLLCHIO-RFZPGFLSSA-N 0 0 168.196 0.975 10 0 ACAERN Nc1nonc1-c1cscn1 74334677 572659668 /nfs/dbraw/zinc/65/96/68/572659668.db2.gz XRJQTZNBLXGHJO-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN CC(C)C[C@H](C)OC(=O)CO 307859416 572659684 /nfs/dbraw/zinc/65/96/84/572659684.db2.gz GCKPUAGVNHXPND-ZETCQYMHSA-N 0 0 160.213 0.957 10 0 ACAERN CC[C@@H](N)C(=O)c1ncc(C)o1 74334420 572659691 /nfs/dbraw/zinc/65/96/91/572659691.db2.gz NBDAJHQKBYCLRE-ZCFIWIBFSA-N 0 0 168.196 0.903 10 0 ACAERN S=C1N=NC([C@H]2CCOC2)N1 48628235 572679082 /nfs/dbraw/zinc/67/90/82/572679082.db2.gz PVJLJPGNJONDOX-BYPYZUCNSA-N 0 0 171.225 0.597 10 0 ACAERN C/C=C(\OC)C(=O)NC(=O)C(C)C 308084564 572660447 /nfs/dbraw/zinc/66/04/47/572660447.db2.gz UKSZBKBQGSQFKK-ALCCZGGFSA-N 0 0 185.223 0.835 10 0 ACAERN C[C@H]1Cc2o[n-]c(=O)c2[C@@H](C)[NH2+]1 74334590 572660451 /nfs/dbraw/zinc/66/04/51/572660451.db2.gz HPWJSADOLLCHIO-CRCLSJGQSA-N 0 0 168.196 0.975 10 0 ACAERN O=C(NCC[C@@H]1CCCO1)C(F)F 236135791 572660474 /nfs/dbraw/zinc/66/04/74/572660474.db2.gz DLOFEKJYYWPRPY-LURJTMIESA-N 0 0 193.193 0.937 10 0 ACAERN Nc1nonc1-c1cncs1 74334693 572660479 /nfs/dbraw/zinc/66/04/79/572660479.db2.gz YGVDEEVDGNFXID-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN Nc1nonc1-c1ccsn1 74334688 572660491 /nfs/dbraw/zinc/66/04/91/572660491.db2.gz SFRRQLDXPWLCAK-UHFFFAOYSA-N 0 0 168.181 0.775 10 0 ACAERN CNC(=O)[C@H](C)SC[C@H](C)CO 85139017 572679088 /nfs/dbraw/zinc/67/90/88/572679088.db2.gz JWMRZGWNEZPMQZ-RQJHMYQMSA-N 0 0 191.296 0.483 10 0 ACAERN CCOC(=O)CNCCc1ccc[nH]1 259050605 573251508 /nfs/dbraw/zinc/25/15/08/573251508.db2.gz KBVSEEHHKQWSGA-UHFFFAOYSA-N 0 0 196.250 0.710 10 0 ACAERN CO[C@@H]1CCC[C@H]1N1C(=O)C=CC1=O 48348679 572660496 /nfs/dbraw/zinc/66/04/96/572660496.db2.gz PKAVVDQZZQHTPE-HTQZYQBOSA-N 0 0 195.218 0.479 10 0 ACAERN N[C@H](c1ccno1)[C@H](O)C1CC1 74334152 572660510 /nfs/dbraw/zinc/66/05/10/572660510.db2.gz ZBLBMCQHXZSWNK-HTQZYQBOSA-N 0 0 168.196 0.445 10 0 ACAERN CC(=O)[C@@H](N)Cc1ncc(C)o1 74334529 572660517 /nfs/dbraw/zinc/66/05/17/572660517.db2.gz DGEPLFFGOLDAQK-ZETCQYMHSA-N 0 0 168.196 0.442 10 0 ACAERN CC[C@H](N)C(=O)c1nc(C)co1 74334365 572660522 /nfs/dbraw/zinc/66/05/22/572660522.db2.gz DCTDRJOGWBYXMZ-LURJTMIESA-N 0 0 168.196 0.903 10 0 ACAERN Nc1ccc(CCCO)cc1O 74336561 572660544 /nfs/dbraw/zinc/66/05/44/572660544.db2.gz QENNZWDRZYDRSD-UHFFFAOYSA-N 0 0 167.208 0.899 10 0 ACAERN COC(=O)[C@@H]1C(=O)NC[C@@H]1CC(C)C 116144441 572660560 /nfs/dbraw/zinc/66/05/60/572660560.db2.gz NPWOTNDDGVJLOH-YUMQZZPRSA-N 0 0 199.250 0.568 10 0 ACAERN Cc1cnc(C(=O)C(C)(C)N)o1 74334350 572660561 /nfs/dbraw/zinc/66/05/61/572660561.db2.gz UHHNUJMDDDRRKY-UHFFFAOYSA-N 0 0 168.196 0.903 10 0 ACAERN CCc1nc2cnccn2c1N 642883160 573255355 /nfs/dbraw/zinc/25/53/55/573255355.db2.gz GCUDKPTVPAGPIO-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN C[C@@H](c1cc[nH]n1)N1CC(O)C1 74335959 572662432 /nfs/dbraw/zinc/66/24/32/572662432.db2.gz ZLIVLJAQRRYFDO-LURJTMIESA-N 0 0 167.212 0.147 10 0 ACAERN COC[C@@](C)(C[NH3+])CC(=O)[O-] 85114146 572662434 /nfs/dbraw/zinc/66/24/34/572662434.db2.gz NROSFNCKLDQAQO-SSDOTTSWSA-N 0 0 161.201 0.073 10 0 ACAERN FC(F)(F)COCn1cncn1 236134944 572662442 /nfs/dbraw/zinc/66/24/42/572662442.db2.gz ACLQHVZDMHJURI-UHFFFAOYSA-N 0 0 181.117 0.815 10 0 ACAERN C/C=C\[C@H](O)[C@H](N)C(F)(F)F 307860783 572662443 /nfs/dbraw/zinc/66/24/43/572662443.db2.gz KYNGKKMSRRKESQ-SQMQFIGQSA-N 0 0 169.146 0.813 10 0 ACAERN C[C@@H](CO)n1cc(CCCO)cn1 238383036 572662448 /nfs/dbraw/zinc/66/24/48/572662448.db2.gz SPQICUBRFFEOKR-QMMMGPOBSA-N 0 0 184.239 0.361 10 0 ACAERN [NH3+]C[C@H]1CCCc2o[n-]c(=O)c21 74334603 572662471 /nfs/dbraw/zinc/66/24/71/572662471.db2.gz OXIVWGZTACSIQX-RXMQYKEDSA-N 0 0 168.196 0.759 10 0 ACAERN COC[C@@H](N)c1nnc(CC(C)C)o1 238382823 572662486 /nfs/dbraw/zinc/66/24/86/572662486.db2.gz VPULHADLBKIMEL-SSDOTTSWSA-N 0 0 199.254 0.914 10 0 ACAERN Cn1[n-]c2c(c1=O)[C@H]([NH3+])CCC2 74336412 572662493 /nfs/dbraw/zinc/66/24/93/572662493.db2.gz XIPBPHMZAZKHPX-RXMQYKEDSA-N 0 0 167.212 0.462 10 0 ACAERN CCC(C)(C)COC(=O)CO 307862622 572662500 /nfs/dbraw/zinc/66/25/00/572662500.db2.gz HRTVUEFDEXJRIA-UHFFFAOYSA-N 0 0 160.213 0.958 10 0 ACAERN CC[C@@H](N)C(=O)c1conc1C 74334407 572662519 /nfs/dbraw/zinc/66/25/19/572662519.db2.gz CERRZLNBZVEQIR-SSDOTTSWSA-N 0 0 168.196 0.903 10 0 ACAERN CONC[C@@H](O)c1cccs1 70268349 572673881 /nfs/dbraw/zinc/67/38/81/572673881.db2.gz LSISPRPWGUSNPZ-ZCFIWIBFSA-N 0 0 173.237 0.933 10 0 ACAERN C[C@@H](NOCc1ccccc1)C(N)=O 70267919 572673890 /nfs/dbraw/zinc/67/38/90/572673890.db2.gz PFORFDRWMVSAMW-MRVPVSSYSA-N 0 0 194.234 0.582 10 0 ACAERN CO[C@H](CO)C[C@@H](C)CCO 238404328 572676473 /nfs/dbraw/zinc/67/64/73/572676473.db2.gz BKMYWCPDBWEBKQ-YUMQZZPRSA-N 0 0 162.229 0.402 10 0 ACAERN CC(=O)CC(=O)NC[C@@H](C)CCO 85131040 572676506 /nfs/dbraw/zinc/67/65/06/572676506.db2.gz ZFHZBYSCSZMGTC-ZETCQYMHSA-N 0 0 187.239 0.100 10 0 ACAERN CCCNC(=O)[C@@H]1OCCO[C@@H]1C 885182960 757513362 /nfs/dbraw/zinc/51/33/62/757513362.db2.gz DTTNNLILTVOUDT-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN CC(C)NC(=O)[C@@H]1OCCO[C@@H]1C 885182983 757513441 /nfs/dbraw/zinc/51/34/41/757513441.db2.gz OFEOZTZCOKNPOK-HTQZYQBOSA-N 0 0 187.239 0.315 10 0 ACAERN O=C([O-])[C@]12C[C@H]1CCC[N@@H+]2CCF 885182990 757513804 /nfs/dbraw/zinc/51/38/04/757513804.db2.gz QCCBGPLLHGUERQ-APPZFPTMSA-N 0 0 187.214 0.895 10 0 ACAERN O=C(CCCO)Nc1nccs1 86086005 573260981 /nfs/dbraw/zinc/26/09/81/573260981.db2.gz DJLRZTKITMHLNV-UHFFFAOYSA-N 0 0 186.236 0.854 10 0 ACAERN O=C([O-])CCN1C[C@H]2CCC[NH2+][C@H]2C1 299893837 572676548 /nfs/dbraw/zinc/67/65/48/572676548.db2.gz PLEOKSANZURXLZ-BDAKNGLRSA-N 0 0 198.266 0.145 10 0 ACAERN CCOC(=O)CNC[C@H](C)CCO 85130230 572676562 /nfs/dbraw/zinc/67/65/62/572676562.db2.gz VSOKJQYZGRSMOO-MRVPVSSYSA-N 0 0 189.255 0.158 10 0 ACAERN C[C@@H]1OCCO[C@@H]1C(=O)NC1CC1 885179416 757516194 /nfs/dbraw/zinc/51/61/94/757516194.db2.gz KUBKJKCORVANSI-XPUUQOCRSA-N 0 0 185.223 0.069 10 0 ACAERN CC(=O)N1C[C@@H]2CCC[C@]2(C(N)=O)C1 885188189 757516229 /nfs/dbraw/zinc/51/62/29/757516229.db2.gz MQMGNSUTXAXLCB-WPRPVWTQSA-N 0 0 196.250 0.120 10 0 ACAERN COC(=O)[C@H](C)/C=C\[C@H](C)O 307868817 572679040 /nfs/dbraw/zinc/67/90/40/572679040.db2.gz ICCRAZAECJUAHD-OMGMQQTBSA-N 0 0 158.197 0.733 10 0 ACAERN CC(=O)N[C@H]1COC[C@@H]1C1CC1 885309886 757517313 /nfs/dbraw/zinc/51/73/13/757517313.db2.gz IIHRWJJPBYEMHL-BDAKNGLRSA-N 0 0 169.224 0.548 10 0 ACAERN COCCN1CC[C@@H](O)[C@@H](F)C1 885354545 757517468 /nfs/dbraw/zinc/51/74/68/757517468.db2.gz NYFLRMGDRCVMIY-JGVFFNPUSA-N 0 0 177.219 0.038 10 0 ACAERN COC1CC(O)(C2CC2)C1 234789584 572679069 /nfs/dbraw/zinc/67/90/69/572679069.db2.gz WHOZKKAIPOOVTK-UHFFFAOYSA-N 0 0 142.198 0.936 10 0 ACAERN O=c1[nH]ccn1CCCOCC1CC1 236415546 572679125 /nfs/dbraw/zinc/67/91/25/572679125.db2.gz XFHPBYQKPZMMSX-UHFFFAOYSA-N 0 0 196.250 0.993 10 0 ACAERN COCc1n[n-]c(=S)o1 48631385 572679128 /nfs/dbraw/zinc/67/91/28/572679128.db2.gz OEBQKXKSTFSYQU-UHFFFAOYSA-N 0 0 146.171 0.505 10 0 ACAERN CN1CCCc2onc(N)c21 74343165 572679153 /nfs/dbraw/zinc/67/91/53/572679153.db2.gz RIGIXSGVABDOCV-UHFFFAOYSA-N 0 0 153.185 0.639 10 0 ACAERN CC(=O)N[C@@H]1COC[C@@H]1C1CC1 885309892 757519542 /nfs/dbraw/zinc/51/95/42/757519542.db2.gz IIHRWJJPBYEMHL-RKDXNWHRSA-N 0 0 169.224 0.548 10 0 ACAERN CCOC[C@H](O)Cc1nc(C)nn1C 689750615 572679170 /nfs/dbraw/zinc/67/91/70/572679170.db2.gz FLAVQLOGYVZHJD-MRVPVSSYSA-N 0 0 199.254 0.063 10 0 ACAERN O[C@H]1CCN(CCF)C[C@@H]1F 885274941 757520048 /nfs/dbraw/zinc/52/00/48/757520048.db2.gz GNPBTYFPBFRNCY-BQBZGAKWSA-N 0 0 165.183 0.361 10 0 ACAERN COCCN1CC[C@H](O)[C@H](F)C1 885354546 757520533 /nfs/dbraw/zinc/52/05/33/757520533.db2.gz NYFLRMGDRCVMIY-SFYZADRCSA-N 0 0 177.219 0.038 10 0 ACAERN CCOCc1nnc(CC)[nH]1 48630771 572679216 /nfs/dbraw/zinc/67/92/16/572679216.db2.gz IWEXSJQVBUWHRJ-UHFFFAOYSA-N 0 0 155.201 0.904 10 0 ACAERN CCC(=O)N[C@@H]1COC[C@H]1C1CC1 885432554 757520588 /nfs/dbraw/zinc/52/05/88/757520588.db2.gz QBBCGGGSKHGEEV-DTWKUNHWSA-N 0 0 183.251 0.938 10 0 ACAERN Fc1cccnn1 117526588 573351721 /nfs/dbraw/zinc/35/17/21/573351721.db2.gz JOSLQLBJJDFBCQ-UHFFFAOYSA-N 0 0 98.080 0.616 10 0 ACAERN C[C@@H](O)C(=O)Oc1ccc(C=O)cc1 238419351 572701187 /nfs/dbraw/zinc/70/11/87/572701187.db2.gz ZQICOYBNJWWRPZ-SSDOTTSWSA-N 0 0 194.186 0.785 10 0 ACAERN CC1(C)OC[C@@H]2NC(=O)CC[C@H]2O1 196860538 572701193 /nfs/dbraw/zinc/70/11/93/572701193.db2.gz BBEYQGZXUUMRFL-NKWVEPMBSA-N 0 0 185.223 0.417 10 0 ACAERN O=C(NC1CC1)N[C@H]1CCCO1 74753652 573388354 /nfs/dbraw/zinc/38/83/54/573388354.db2.gz XLKUKYYPXZXKCT-SSDOTTSWSA-N 0 0 170.212 0.585 10 0 ACAERN O=C(N1CC(O)C1)C1(C2CC2)CC1 885391533 757522707 /nfs/dbraw/zinc/52/27/07/757522707.db2.gz YWFTVQAIAJHAEF-UHFFFAOYSA-N 0 0 181.235 0.380 10 0 ACAERN CC(=O)N[C@H]1COC[C@H]1C1CC1 885309891 757522793 /nfs/dbraw/zinc/52/27/93/757522793.db2.gz IIHRWJJPBYEMHL-IUCAKERBSA-N 0 0 169.224 0.548 10 0 ACAERN COC(=O)Nc1ccc[nH]c1=O 74831400 573390001 /nfs/dbraw/zinc/39/00/01/573390001.db2.gz LFZZHAGGSFAUFQ-UHFFFAOYSA-N 0 0 168.152 0.553 10 0 ACAERN C[C@H](CCCO)N1CCN(C)C1=O 238420387 572701220 /nfs/dbraw/zinc/70/12/20/572701220.db2.gz VCUXORKFDORLFE-MRVPVSSYSA-N 0 0 186.255 0.515 10 0 ACAERN O[C@@H]1CCN(CCF)C[C@@H]1F 885274942 757523581 /nfs/dbraw/zinc/52/35/81/757523581.db2.gz GNPBTYFPBFRNCY-NKWVEPMBSA-N 0 0 165.183 0.361 10 0 ACAERN CSCCCNC(=O)N(C)C#N 238419525 572701235 /nfs/dbraw/zinc/70/12/35/572701235.db2.gz HBCVYFCBBMDRGT-UHFFFAOYSA-N 0 0 187.268 0.862 10 0 ACAERN CCC(=O)N[C@H]1COC[C@@H]1C1CC1 885432553 757523989 /nfs/dbraw/zinc/52/39/89/757523989.db2.gz QBBCGGGSKHGEEV-BDAKNGLRSA-N 0 0 183.251 0.938 10 0 ACAERN COC(=O)c1c(N)cccc1CON 258011484 573390003 /nfs/dbraw/zinc/39/00/03/573390003.db2.gz HLFHPCHKDPJISG-UHFFFAOYSA-N 0 0 196.206 0.446 10 0 ACAERN CONC(=O)/C=C\c1ccncc1 308381205 573420278 /nfs/dbraw/zinc/42/02/78/573420278.db2.gz UTAKKAALOMAYBC-IHWYPQMZSA-N 0 0 178.191 0.772 10 0 ACAERN CCCCOC(=O)[C@@](C)(O)C[NH3+] 85231744 572706399 /nfs/dbraw/zinc/70/63/99/572706399.db2.gz RIVANZNTKZBWLU-QMMMGPOBSA-N 0 0 175.228 0.039 10 0 ACAERN COC[C@H](NC=O)C(C)C 83400614 573485035 /nfs/dbraw/zinc/48/50/35/573485035.db2.gz 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/nfs/dbraw/zinc/52/62/81/757526281.db2.gz IIHRWJJPBYEMHL-DTWKUNHWSA-N 0 0 169.224 0.548 10 0 ACAERN COc1cnc(CC(C)=O)nc1OC 214840649 572706449 /nfs/dbraw/zinc/70/64/49/572706449.db2.gz DISZOIFTKACFMS-UHFFFAOYSA-N 0 0 196.206 0.625 10 0 ACAERN CCCCNC(=S)NNCC 307873834 572706457 /nfs/dbraw/zinc/70/64/57/572706457.db2.gz MYNHFAWRVRFMAY-UHFFFAOYSA-N 0 0 175.301 0.775 10 0 ACAERN COCCN1CC[C@@H](O)[C@H](F)C1 885354544 757526582 /nfs/dbraw/zinc/52/65/82/757526582.db2.gz NYFLRMGDRCVMIY-HTQZYQBOSA-N 0 0 177.219 0.038 10 0 ACAERN CCC(=O)N[C@@H]1COC[C@@H]1C1CC1 885432556 757526687 /nfs/dbraw/zinc/52/66/87/757526687.db2.gz QBBCGGGSKHGEEV-RKDXNWHRSA-N 0 0 183.251 0.938 10 0 ACAERN OCc1cncn1CCn1ccnc1 85200299 572706470 /nfs/dbraw/zinc/70/64/70/572706470.db2.gz QYTBDRKYPIAXLT-UHFFFAOYSA-N 0 0 192.222 0.272 10 0 ACAERN CCCCCOC(=O)[C@](C)(O)C[NH3+] 85231819 572706480 /nfs/dbraw/zinc/70/64/80/572706480.db2.gz WOBMFQZKZKWLLT-SECBINFHSA-N 0 0 189.255 0.430 10 0 ACAERN CC(=O)Nn1nnc2c1CCCC2 885376985 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191.246 0.162 10 0 ACAERN O=C1CCN([C@H]2C[C@H]3CC[C@@H]2O3)CC1 87792127 572720837 /nfs/dbraw/zinc/72/08/37/572720837.db2.gz RJYLUGXFUYRCEP-VWYCJHECSA-N 0 0 195.262 0.971 10 0 ACAERN C[C@H]1CSCCC[N@@H+]1CC(N)=O 885534429 757539400 /nfs/dbraw/zinc/53/94/00/757539400.db2.gz UTYHYCICEZBKJK-ZETCQYMHSA-N 0 0 188.296 0.299 10 0 ACAERN COc1cc(F)cc(O)c1CON 258096035 573713253 /nfs/dbraw/zinc/71/32/53/573713253.db2.gz OHEWNXIDWSELCY-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN CC[C@@H](O)C[N@@H+]1CC[C@@H](O)[C@H](F)C1 885579370 757539769 /nfs/dbraw/zinc/53/97/69/757539769.db2.gz FALWEZSGIONAGC-IWSPIJDZSA-N 0 0 191.246 0.162 10 0 ACAERN C[C@@H](O)CCC(=O)N[C@H]1CCOC1 87790029 572720858 /nfs/dbraw/zinc/72/08/58/572720858.db2.gz OBXCKHKGRDYHDF-SFYZADRCSA-N 0 0 187.239 0.053 10 0 ACAERN CCNC(=O)N1CC[C@H](O)[C@@H](F)C1 885560717 757539902 /nfs/dbraw/zinc/53/99/02/757539902.db2.gz ZTGUWIQYBMJSDI-BQBZGAKWSA-N 0 0 190.218 0.121 10 0 ACAERN C[C@H](CO)C[N@@H+]1CC[C@@H](O)[C@@H](F)C1 885579682 757540064 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/nfs/dbraw/zinc/91/58/98/572915898.db2.gz HFTVXONCCROZOT-WTSVBCDHSA-N 0 0 186.255 0.682 10 0 ACAERN CC[C@]1(C(N)=O)CCC(C)(C)OC1=O 207447870 572915906 /nfs/dbraw/zinc/91/59/06/572915906.db2.gz GPVFMDKXBQFNCE-SNVBAGLBSA-N 0 0 199.250 0.984 10 0 ACAERN C[C@@]1(N2CCCNC2=O)CCCOC1 235401302 572915917 /nfs/dbraw/zinc/91/59/17/572915917.db2.gz BAFDWOFTXDXLFA-SNVBAGLBSA-N 0 0 198.266 0.971 10 0 ACAERN CCOCc1nnc(CNC2CC2)o1 50616246 572915921 /nfs/dbraw/zinc/91/59/21/572915921.db2.gz NELTUWHHRDBRRQ-UHFFFAOYSA-N 0 0 197.238 0.858 10 0 ACAERN CCN(CC)C(=O)[C@H](C)ON 86335652 572915935 /nfs/dbraw/zinc/91/59/35/572915935.db2.gz NIRSPQNKIGHCMT-LURJTMIESA-N 0 0 160.217 0.134 10 0 ACAERN C/C=C(/CO)C[C@H](C)[C@@](C)(O)CO 237985580 572915940 /nfs/dbraw/zinc/91/59/40/572915940.db2.gz GZIUWEXCFRRFIA-MKRZIEAHSA-N 0 0 188.267 0.695 10 0 ACAERN CN(CCCCO)C(=O)c1cnco1 1116735547 757620231 /nfs/dbraw/zinc/62/02/31/757620231.db2.gz COQAOYFULCGSJN-UHFFFAOYSA-N 0 0 198.222 0.519 10 0 ACAERN CC(C)=CC(=O)N1C[C@@H](O)C2(CC2)C1 1116696266 757620515 /nfs/dbraw/zinc/62/05/15/757620515.db2.gz LZDCYXVTTRFDQR-SECBINFHSA-N 0 0 195.262 0.936 10 0 ACAERN Cn1cccc(C(=O)OCCF)c1=O 739324653 572915955 /nfs/dbraw/zinc/91/59/55/572915955.db2.gz DVAHBNXSKCMZJK-UHFFFAOYSA-N 0 0 199.181 0.512 10 0 ACAERN CC(=O)[C@@H](C)CCOCCO 86353412 572920358 /nfs/dbraw/zinc/92/03/58/572920358.db2.gz GRNCAHCBLNLTJH-ZETCQYMHSA-N 0 0 160.213 0.611 10 0 ACAERN CCOCCc1ncnc2[nH]cnc12 35071076 572923689 /nfs/dbraw/zinc/92/36/89/572923689.db2.gz UDVCSFLFEMVPSR-UHFFFAOYSA-N 0 0 192.222 0.932 10 0 ACAERN CC1CN(C(=O)CO[C@@H]2CCOC2)C1 1116940685 757622381 /nfs/dbraw/zinc/62/23/81/757622381.db2.gz ZXEKXIPFPBAIQF-SECBINFHSA-N 0 0 199.250 0.270 10 0 ACAERN CCON(C)C(=O)[C@H](O)[C@@H](C)CC 308194612 572923721 /nfs/dbraw/zinc/92/37/21/572923721.db2.gz RBZFVDODCKSAGS-JGVFFNPUSA-N 0 0 189.255 0.803 10 0 ACAERN CC(C)[C@H](O)CCc1cnn(C)n1 308194530 572923727 /nfs/dbraw/zinc/92/37/27/572923727.db2.gz LQSVWKXXQCRIRE-SECBINFHSA-N 0 0 183.255 0.765 10 0 ACAERN CO[C@H]1CCc2n[nH]cc2C1 75945073 572923738 /nfs/dbraw/zinc/92/37/38/572923738.db2.gz VQMWTFFXKSQBOH-ZETCQYMHSA-N 0 0 152.197 0.913 10 0 ACAERN Cc1cc(N2CCCO2)nc(CO)n1 1116868734 757623591 /nfs/dbraw/zinc/62/35/91/757623591.db2.gz KPHKSQRMOULGIA-UHFFFAOYSA-N 0 0 195.222 0.419 10 0 ACAERN CCC(C)(C)C[NH2+]C[C@@H](O)C(=O)[O-] 308199144 572926993 /nfs/dbraw/zinc/92/69/93/572926993.db2.gz OVCJTMPTJGPITC-SSDOTTSWSA-N 0 0 189.255 0.458 10 0 ACAERN CC1CN(C(=O)CO[C@H]2CCOC2)C1 1116940686 757624193 /nfs/dbraw/zinc/62/41/93/757624193.db2.gz ZXEKXIPFPBAIQF-VIFPVBQESA-N 0 0 199.250 0.270 10 0 ACAERN Cc1nc(CC(CO)CO)cs1 86370473 572927004 /nfs/dbraw/zinc/92/70/04/572927004.db2.gz WCOHHPQQJYFVBC-UHFFFAOYSA-N 0 0 187.264 0.595 10 0 ACAERN CN(C)c1cc(C=O)nc(C=O)c1 141286797 572927010 /nfs/dbraw/zinc/92/70/10/572927010.db2.gz YBQMKZYLFDZKKV-UHFFFAOYSA-N 0 0 178.191 0.773 10 0 ACAERN CC(C)=CC(=O)N1C[C@H](O)C2(CC2)C1 1116696267 757624491 /nfs/dbraw/zinc/62/44/91/757624491.db2.gz LZDCYXVTTRFDQR-VIFPVBQESA-N 0 0 195.262 0.936 10 0 ACAERN CC(CO)(CO)CC[C@H]1CCCO1 86370520 572927042 /nfs/dbraw/zinc/92/70/42/572927042.db2.gz OMYLTFNKQLVGSQ-SECBINFHSA-N 0 0 188.267 0.937 10 0 ACAERN COCCC[C@@H](O)CC1OCCO1 234627161 572927054 /nfs/dbraw/zinc/92/70/54/572927054.db2.gz QISNTXOQOIGDNP-MRVPVSSYSA-N 0 0 190.239 0.537 10 0 ACAERN NC(=O)C[C@H](NCC(F)F)C1CC1 308198874 572927060 /nfs/dbraw/zinc/92/70/60/572927060.db2.gz WBAAIFHRDVZMMG-LURJTMIESA-N 0 0 192.209 0.495 10 0 ACAERN C[N@@H+]1CCSC(C)(C)[C@H]1C(=O)[O-] 141267018 572927696 /nfs/dbraw/zinc/92/76/96/572927696.db2.gz UJCOVXXLEDRHGV-ZCFIWIBFSA-N 0 0 189.280 0.897 10 0 ACAERN CCNC(=O)Cc1ccc(N)c(O)c1 141169253 572927700 /nfs/dbraw/zinc/92/77/00/572927700.db2.gz ANYXGQYDAKCBDW-UHFFFAOYSA-N 0 0 194.234 0.653 10 0 ACAERN Cn1cnc(C(=O)Nc2cnoc2)n1 1117665770 757627456 /nfs/dbraw/zinc/62/74/56/757627456.db2.gz JTVXMSJSNOQYKZ-UHFFFAOYSA-N 0 0 193.166 0.055 10 0 ACAERN CN(CCCCO)Cc1cnnn1C 1117668733 757627502 /nfs/dbraw/zinc/62/75/02/757627502.db2.gz QLPUSEXQRQHKQV-UHFFFAOYSA-N 0 0 198.270 0.019 10 0 ACAERN CC(C)n1cc(Cn2cncn2)nn1 1117681218 757629188 /nfs/dbraw/zinc/62/91/88/757629188.db2.gz DMKBFNVXVYVEHN-UHFFFAOYSA-N 0 0 192.226 0.499 10 0 ACAERN COCc1nnc(Cc2ccon2)o1 1117263731 757629375 /nfs/dbraw/zinc/62/93/75/757629375.db2.gz RASNMZNLJBSYTG-UHFFFAOYSA-N 0 0 195.178 0.795 10 0 ACAERN CC(=O)CC[C@H](C(C)=O)C(N)=O 238104364 572933827 /nfs/dbraw/zinc/93/38/27/572933827.db2.gz NJEGBPBFLMBNNG-SSDOTTSWSA-N 0 0 171.196 0.046 10 0 ACAERN CC(C)(C)OC(=O)[C@H]1C[C@H](CO)N1 238100405 572933833 /nfs/dbraw/zinc/93/38/33/572933833.db2.gz UTOMTRVELWWLSW-RNFRBKRXSA-N 0 0 187.239 0.051 10 0 ACAERN C=CC(=O)N[C@@H](C)CC(=O)N(C)C 308204077 572933891 /nfs/dbraw/zinc/93/38/91/572933891.db2.gz RPUOCKKYCUIFEL-ZETCQYMHSA-N 0 0 184.239 0.155 10 0 ACAERN COC(=O)[C@@H](O)CC1=CCOCC1 308205197 572933918 /nfs/dbraw/zinc/93/39/18/572933918.db2.gz HHYPAFHCXKKYJJ-QMMMGPOBSA-N 0 0 186.207 0.257 10 0 ACAERN COC(=O)Cc1nc([C@@H]2C[C@@H]2C)no1 86436302 572936563 /nfs/dbraw/zinc/93/65/63/572936563.db2.gz FTBGEHJSFMXMRX-NTSWFWBYSA-N 0 0 196.206 0.909 10 0 ACAERN CC[C@@H](OC)[C@@H](NN)c1ccc[nH]1 308206733 572936568 /nfs/dbraw/zinc/93/65/68/572936568.db2.gz INJRTNHABACQGO-BDAKNGLRSA-N 0 0 183.255 0.944 10 0 ACAERN Cc1nnc(CC(=O)N2CCCC2)o1 1117702602 757633657 /nfs/dbraw/zinc/63/36/57/757633657.db2.gz FJJCTGVEUOQLDX-UHFFFAOYSA-N 0 0 195.222 0.543 10 0 ACAERN CCOC(=O)[C@@H](C)c1nncn1CC 86436563 572937068 /nfs/dbraw/zinc/93/70/68/572937068.db2.gz GBMBVTLNILBQQZ-ZETCQYMHSA-N 0 0 197.238 0.965 10 0 ACAERN CCOC(=O)[C@@H](CC)c1ncnn1C 86436624 572937113 /nfs/dbraw/zinc/93/71/13/572937113.db2.gz ZJQSCQBDQOLXOI-ZETCQYMHSA-N 0 0 197.238 0.872 10 0 ACAERN CCOC(=O)[C@@H](CC)c1nc[nH]n1 86436526 572937124 /nfs/dbraw/zinc/93/71/24/572937124.db2.gz BQEXQIHHONGCJY-LURJTMIESA-N 0 0 183.211 0.861 10 0 ACAERN CC[C@H](C)N1C(=O)CC[C@H](N)C1=O 57936465 572937128 /nfs/dbraw/zinc/93/71/28/572937128.db2.gz ZCSKXOOKCFXIGX-BQBZGAKWSA-N 0 0 184.239 0.261 10 0 ACAERN CCOC(=O)Cc1nnc(C)n1CC 86436474 572937136 /nfs/dbraw/zinc/93/71/36/572937136.db2.gz AJEBJNJPSZPYGY-UHFFFAOYSA-N 0 0 197.238 0.712 10 0 ACAERN CCOC(=O)[C@@H](C)c1nncn1C 86436536 572937138 /nfs/dbraw/zinc/93/71/38/572937138.db2.gz XIFKICOTAXLEET-LURJTMIESA-N 0 0 183.211 0.482 10 0 ACAERN CCOC(=O)C(C)(C)c1nnc(C)[nH]1 86436809 572937140 /nfs/dbraw/zinc/93/71/40/572937140.db2.gz ZMLAIFOKEAGGOU-UHFFFAOYSA-N 0 0 197.238 0.954 10 0 ACAERN CCOC(=O)[C@@H](C)c1nc[nH]n1 86436513 572937167 /nfs/dbraw/zinc/93/71/67/572937167.db2.gz LLOIHAPBXKTGOY-YFKPBYRVSA-N 0 0 169.184 0.471 10 0 ACAERN C[C@@H](O)CCCN1CCOCC1=O 86433389 572937195 /nfs/dbraw/zinc/93/71/95/572937195.db2.gz SCYVCMVEQLTEES-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN COc1cnn(C)c1[C@@H](N)C(F)F 234912255 572937206 /nfs/dbraw/zinc/93/72/06/572937206.db2.gz AUYPKLUKYNXQEY-RXMQYKEDSA-N 0 0 191.181 0.694 10 0 ACAERN CC(=O)c1cn(CCCO)c(C)n1 308195277 572938522 /nfs/dbraw/zinc/93/85/22/572938522.db2.gz QPUWCYZHICKRJT-UHFFFAOYSA-N 0 0 182.223 0.777 10 0 ACAERN [NH3+][C@@H](CCc1ccco1)C(=O)[O-] 57935644 572938530 /nfs/dbraw/zinc/93/85/30/572938530.db2.gz WQPXONFCUQRITI-ZETCQYMHSA-N 0 0 169.180 0.624 10 0 ACAERN CC(=O)N[C@@H]1CCC=CCC[C@@H]1O 238115708 572938559 /nfs/dbraw/zinc/93/85/59/572938559.db2.gz UAXFXPYYFICJHV-ZJUUUORDSA-N 0 0 183.251 0.982 10 0 ACAERN NC(=O)NCCCc1cnccn1 308196067 572938568 /nfs/dbraw/zinc/93/85/68/572938568.db2.gz SKMYYNKFMOZRSS-UHFFFAOYSA-N 0 0 180.211 0.078 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])c1ccncc1 57936342 572938590 /nfs/dbraw/zinc/93/85/90/572938590.db2.gz UPKUJFSHFIKEEF-POYBYMJQSA-N 0 0 180.207 0.802 10 0 ACAERN CC(C)CCOc1nc(N)nc(N)n1 238110334 572938593 /nfs/dbraw/zinc/93/85/93/572938593.db2.gz PTEQUPYXDPJRLH-UHFFFAOYSA-N 0 0 197.242 0.461 10 0 ACAERN CCn1ccnc1CONC(C)=O 308207467 572943696 /nfs/dbraw/zinc/94/36/96/572943696.db2.gz AIRPEQLKLXKBHB-UHFFFAOYSA-N 0 0 183.211 0.471 10 0 ACAERN CC[C@@H](COC)N1CCC(=O)CC1=O 86476243 572943720 /nfs/dbraw/zinc/94/37/20/572943720.db2.gz JZPFTTBBBFLPBQ-QMMMGPOBSA-N 0 0 199.250 0.603 10 0 ACAERN COCOC[C@H]1C[C@H](O)C(C)=CO1 308211041 572943736 /nfs/dbraw/zinc/94/37/36/572943736.db2.gz LEECPFCGUJGKIS-BDAKNGLRSA-N 0 0 188.223 0.661 10 0 ACAERN CC[C@](NC(C)=O)(C(N)=O)C1CC1 308212187 572943740 /nfs/dbraw/zinc/94/37/40/572943740.db2.gz GZMPDRJKQUWMFH-SECBINFHSA-N 0 0 184.239 0.167 10 0 ACAERN COC[C@@H](C(C)C)N1CC(=O)CC1=O 86475864 572943741 /nfs/dbraw/zinc/94/37/41/572943741.db2.gz CVLSDJNORSKOJU-VIFPVBQESA-N 0 0 199.250 0.459 10 0 ACAERN O=Cc1nc2c(n1CCO)CCCC2 76122120 572943751 /nfs/dbraw/zinc/94/37/51/572943751.db2.gz RHYYBONAOBEJGF-UHFFFAOYSA-N 0 0 194.234 0.567 10 0 ACAERN C[C@H](O)c1nc2cc(O)ccc2n1N 76079514 572943763 /nfs/dbraw/zinc/94/37/63/572943763.db2.gz RAJSBJUJAVEYMU-YFKPBYRVSA-N 0 0 193.206 0.509 10 0 ACAERN CO[C@H]1Cc2nc(C)[nH]c2C[C@@H]1OC 76089222 572943777 /nfs/dbraw/zinc/94/37/77/572943777.db2.gz HXNYOIFVQKUUQS-UWVGGRQHSA-N 0 0 196.250 0.847 10 0 ACAERN CCOCCCN1CCC(=O)CC1=O 86475966 572943817 /nfs/dbraw/zinc/94/38/17/572943817.db2.gz GXCZLJATUSEONW-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN C[N@H+](C[C@@H](O)C(=O)[O-])C1CCCC1 308211824 572943851 /nfs/dbraw/zinc/94/38/51/572943851.db2.gz WTIKEDXEDBKBFX-MRVPVSSYSA-N 0 0 187.239 0.306 10 0 ACAERN COCC(=O)OCC[C@@H]1CCOC1 1117804010 757646098 /nfs/dbraw/zinc/64/60/98/757646098.db2.gz DSDOBRFGNMAFAF-QMMMGPOBSA-N 0 0 188.223 0.603 10 0 ACAERN O=C([O-])C1([NH2+]C[C@H]2CCOC2)CCC1 88049680 572945772 /nfs/dbraw/zinc/94/57/72/572945772.db2.gz KLTWCOXEAOUGKW-MRVPVSSYSA-N 0 0 199.250 0.620 10 0 ACAERN C[C@@H](O)[C@@H](C)[NH2+]C1(C(=O)[O-])CCC1 88049595 572945777 /nfs/dbraw/zinc/94/57/77/572945777.db2.gz QLABJCSEQGUNNJ-RNFRBKRXSA-N 0 0 187.239 0.353 10 0 ACAERN CC[C@@H](O)C[NH2+]C1(C(=O)[O-])CCC1 88049740 572945780 /nfs/dbraw/zinc/94/57/80/572945780.db2.gz YCCKNLGXJWVVHN-SSDOTTSWSA-N 0 0 187.239 0.354 10 0 ACAERN COC[C@@H](C)[NH2+]C1(C(=O)[O-])CCC1 88049784 572945782 /nfs/dbraw/zinc/94/57/82/572945782.db2.gz KYUKHJMOIHYNSB-SSDOTTSWSA-N 0 0 187.239 0.618 10 0 ACAERN CCn1ncc(C(=O)NC2(C)CC2)n1 1117750758 757647974 /nfs/dbraw/zinc/64/79/74/757647974.db2.gz PDNYSLXOLMORLW-UHFFFAOYSA-N 0 0 194.238 0.580 10 0 ACAERN COCC(=O)OCC[C@H]1CCOC1 1117804006 757648267 /nfs/dbraw/zinc/64/82/67/757648267.db2.gz DSDOBRFGNMAFAF-MRVPVSSYSA-N 0 0 188.223 0.603 10 0 ACAERN COCCC[C@H](O)c1cn[nH]c1 379318726 572946293 /nfs/dbraw/zinc/94/62/93/572946293.db2.gz MOSRDSQRCJNZMT-QMMMGPOBSA-N 0 0 170.212 0.870 10 0 ACAERN Nc1ccc2oc([C@@H](N)CO)nc2c1 76136484 572946943 /nfs/dbraw/zinc/94/69/43/572946943.db2.gz LEFCFIYEBKVIRU-LURJTMIESA-N 0 0 193.206 0.402 10 0 ACAERN COC(=O)C[C@H](C)NCc1ccon1 88053889 572948607 /nfs/dbraw/zinc/94/86/07/572948607.db2.gz XOWOFONIGQIEFG-ZETCQYMHSA-N 0 0 198.222 0.716 10 0 ACAERN CCn1ncnc1C(=O)[C@@H](C)[NH2+]C 308213994 572948621 /nfs/dbraw/zinc/94/86/21/572948621.db2.gz YEOWKVUOYDVLRI-ZCFIWIBFSA-N 0 0 182.227 0.089 10 0 ACAERN CCC[C@@H](C)NC(=O)CN(C)OC 308214780 572948632 /nfs/dbraw/zinc/94/86/32/572948632.db2.gz ILZYYCWUONKFRP-MRVPVSSYSA-N 0 0 188.271 0.784 10 0 ACAERN CCn1ncnc1C(=O)[C@H](C)[NH2+]C 308213993 572948639 /nfs/dbraw/zinc/94/86/39/572948639.db2.gz YEOWKVUOYDVLRI-LURJTMIESA-N 0 0 182.227 0.089 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccnn1C1CC1 76135850 572948648 /nfs/dbraw/zinc/94/86/48/572948648.db2.gz DWSTZLCJSOYOAW-ZETCQYMHSA-N 0 0 181.195 0.302 10 0 ACAERN Nc1cccc(C[C@H](C[NH3+])C(=O)[O-])c1 76137300 572948658 /nfs/dbraw/zinc/94/86/58/572948658.db2.gz KZZUGCMJPQLLOT-MRVPVSSYSA-N 0 0 194.234 0.471 10 0 ACAERN COC(=O)[C@H](C)CNCc1ccon1 88053817 572948664 /nfs/dbraw/zinc/94/86/64/572948664.db2.gz WUOWYBATYVMRLJ-SSDOTTSWSA-N 0 0 198.222 0.573 10 0 ACAERN Cn1ncc(Cl)c1[C@H]([NH3+])C(=O)[O-] 76135874 572948676 /nfs/dbraw/zinc/94/86/76/572948676.db2.gz ZLZCKPFVKRGMNM-BYPYZUCNSA-N 0 0 189.602 0.158 10 0 ACAERN CC(C)OC[C@H](N)c1nc[nH]n1 86525868 572948677 /nfs/dbraw/zinc/94/86/77/572948677.db2.gz PIJOBMKJJSYNAO-LURJTMIESA-N 0 0 170.216 0.230 10 0 ACAERN N[C@H](CO)c1nc2ccccc2n1O 76136191 572948723 /nfs/dbraw/zinc/94/87/23/572948723.db2.gz XFXODUXRUIEJQT-ZCFIWIBFSA-N 0 0 193.206 0.266 10 0 ACAERN [NH3+][C@@H](Cc1nccn1C1CC1)C(=O)[O-] 76161014 572949937 /nfs/dbraw/zinc/94/99/37/572949937.db2.gz SWTQVWBFUIENOC-ZETCQYMHSA-N 0 0 195.222 0.172 10 0 ACAERN CCOC(=O)[C@H](N)Cc1ncco1 76162225 572950335 /nfs/dbraw/zinc/95/03/35/572950335.db2.gz VBWJZQDPCCMLRA-ZCFIWIBFSA-N 0 0 184.195 0.108 10 0 ACAERN CCOC(=O)[C@H](Cc1ncco1)NC 76169301 572950338 /nfs/dbraw/zinc/95/03/38/572950338.db2.gz OYUZZEUWCZZBHD-ZETCQYMHSA-N 0 0 198.222 0.368 10 0 ACAERN CCOC(=O)[C@H](O)c1ncc[nH]1 76162720 572950370 /nfs/dbraw/zinc/95/03/70/572950370.db2.gz JPJHEURFFQDHAY-RXMQYKEDSA-N 0 0 170.168 0.006 10 0 ACAERN CCOC(=O)[C@@H](O)c1nc(C)co1 76163191 572950372 /nfs/dbraw/zinc/95/03/72/572950372.db2.gz HNQGDERZJHWRJM-LURJTMIESA-N 0 0 185.179 0.580 10 0 ACAERN CCOC(=O)[C@H](O)c1c(C)n[nH]c1C 76162339 572950381 /nfs/dbraw/zinc/95/03/81/572950381.db2.gz KSYBTQSYXAVMOO-MRVPVSSYSA-N 0 0 198.222 0.623 10 0 ACAERN CC(C)CONC[C@H](O)C1CC1 1118149507 757657296 /nfs/dbraw/zinc/65/72/96/757657296.db2.gz IFGFYDOXENXSTP-VIFPVBQESA-N 0 0 173.256 0.935 10 0 ACAERN CC(C)n1nccc1C[C@H]([NH3+])C(=O)[O-] 76161602 572950398 /nfs/dbraw/zinc/95/03/98/572950398.db2.gz UNPYOTVUBIXFOY-QMMMGPOBSA-N 0 0 197.238 0.418 10 0 ACAERN C[NH2+][C@H](Cc1ccccn1)C(=O)[O-] 76169650 572950420 /nfs/dbraw/zinc/95/04/20/572950420.db2.gz YTIUCRLZIVXHJJ-MRVPVSSYSA-N 0 0 180.207 0.297 10 0 ACAERN CC(C)n1ccnc1C[C@H]([NH3+])C(=O)[O-] 76161279 572950422 /nfs/dbraw/zinc/95/04/22/572950422.db2.gz HIOQOARODIVAKG-ZETCQYMHSA-N 0 0 197.238 0.418 10 0 ACAERN CCn1ccnc1C[C@H](C[NH3+])C(=O)[O-] 76137548 572950430 /nfs/dbraw/zinc/95/04/30/572950430.db2.gz OJBXOIZTEFZKJG-SSDOTTSWSA-N 0 0 197.238 0.105 10 0 ACAERN COC[C@@](C)(O)COC(C)C 86518787 572951427 /nfs/dbraw/zinc/95/14/27/572951427.db2.gz QAZOWWIAECIZSZ-MRVPVSSYSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@H](O)[C@H]1CCCOC1 86519777 572951430 /nfs/dbraw/zinc/95/14/30/572951430.db2.gz QDPRXLDDDUFMOD-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN C[NH2+][C@H](Cc1cccnc1F)C(=O)[O-] 76170207 572951441 /nfs/dbraw/zinc/95/14/41/572951441.db2.gz KXVVYINOXNLPPZ-SSDOTTSWSA-N 0 0 198.197 0.436 10 0 ACAERN CC(=O)OCCCn1ccnc1CO 238145851 572951447 /nfs/dbraw/zinc/95/14/47/572951447.db2.gz NZRMCBWXJHHXTO-UHFFFAOYSA-N 0 0 198.222 0.329 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccnn1C(C)C 76172783 572951454 /nfs/dbraw/zinc/95/14/54/572951454.db2.gz URLJNKDDANJTJR-QMMMGPOBSA-N 0 0 197.238 0.809 10 0 ACAERN CCOC(=O)[C@H](O)c1nc(C)co1 76163190 572951459 /nfs/dbraw/zinc/95/14/59/572951459.db2.gz HNQGDERZJHWRJM-ZCFIWIBFSA-N 0 0 185.179 0.580 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccccn1 76162318 572951462 /nfs/dbraw/zinc/95/14/62/572951462.db2.gz HQTGIAKKZRPRPU-QMMMGPOBSA-N 0 0 181.191 0.678 10 0 ACAERN CCOC(=O)[C@H](Cc1cn[nH]c1)NC 76168606 572951466 /nfs/dbraw/zinc/95/14/66/572951466.db2.gz BAGIOWRDYVINDC-QMMMGPOBSA-N 0 0 197.238 0.103 10 0 ACAERN CCCn1cncc1[C@H](O)COC 86521253 572951471 /nfs/dbraw/zinc/95/14/71/572951471.db2.gz XUXQJRNJTVIZJP-SECBINFHSA-N 0 0 184.239 0.973 10 0 ACAERN O=C1NCC[C@]12CCCOC2 258470627 572996180 /nfs/dbraw/zinc/99/61/80/572996180.db2.gz IHKYVFBBUCTSBK-QMMMGPOBSA-N 0 0 155.197 0.303 10 0 ACAERN C[NH2+][C@H](Cc1cccnc1)C(=O)[O-] 76169653 572951475 /nfs/dbraw/zinc/95/14/75/572951475.db2.gz ISIUXZWRXGGAQB-MRVPVSSYSA-N 0 0 180.207 0.297 10 0 ACAERN COc1c(C(=O)OC(C)C)cnn1C 1118007074 757661930 /nfs/dbraw/zinc/66/19/30/757661930.db2.gz YUNDPTKBFQDRLR-UHFFFAOYSA-N 0 0 198.222 0.994 10 0 ACAERN CC(=O)CCSC[C@H](O)CO 86661019 572969742 /nfs/dbraw/zinc/96/97/42/572969742.db2.gz UPHGQWWJRVCXFI-SSDOTTSWSA-N 0 0 178.253 0.052 10 0 ACAERN CC(C)C(=O)CSC[C@@H](O)CO 86661018 572969750 /nfs/dbraw/zinc/96/97/50/572969750.db2.gz ITAZMPUEDFEAKN-ZETCQYMHSA-N 0 0 192.280 0.298 10 0 ACAERN CC(C)CONC[C@@H](O)C1CC1 1118149506 757662871 /nfs/dbraw/zinc/66/28/71/757662871.db2.gz IFGFYDOXENXSTP-SECBINFHSA-N 0 0 173.256 0.935 10 0 ACAERN OC[C@H]1C[C@H]1[C@@H]1CCOC1 88158456 572974810 /nfs/dbraw/zinc/97/48/10/572974810.db2.gz JUDJYAKENOLQAP-PRJMDXOYSA-N 0 0 142.198 0.651 10 0 ACAERN O=c1c2c(ncn1CCF)CCOC2 1118171653 757663249 /nfs/dbraw/zinc/66/32/49/757663249.db2.gz FCUINGOUZBPBMR-UHFFFAOYSA-N 0 0 198.197 0.286 10 0 ACAERN COC1(CN2C(=O)CN[C@@H]2C)CCC1 234660051 572975673 /nfs/dbraw/zinc/97/56/73/572975673.db2.gz FPDQYBBIVLLPAB-QMMMGPOBSA-N 0 0 198.266 0.333 10 0 ACAERN CC(=O)[C@H](CO)[C@@H](O)c1ccccc1 238193468 572979229 /nfs/dbraw/zinc/97/92/29/572979229.db2.gz OUVMSUBKXXCILV-QWRGUYRKSA-N 0 0 194.230 0.918 10 0 ACAERN CCCOC[C@@H](O)Cc1nccn1C 86751309 572979242 /nfs/dbraw/zinc/97/92/42/572979242.db2.gz AGNYKIOTQGXWRE-VIFPVBQESA-N 0 0 198.266 0.750 10 0 ACAERN O=C1CC[C@H](O)C12CC2 196580606 572979259 /nfs/dbraw/zinc/97/92/59/572979259.db2.gz TYFXPSDRSSFIDZ-YFKPBYRVSA-N 0 0 126.155 0.490 10 0 ACAERN CC(C)C[C@H]([NH3+])[C@@H](O)[C@@H](C)C(=O)[O-] 238192658 572979267 /nfs/dbraw/zinc/97/92/67/572979267.db2.gz KJSOOHPCAWNKHV-CSMHCCOUSA-N 0 0 189.255 0.441 10 0 ACAERN C[C@@H]1CN=C(C(=O)NC2CCCC2)N1 256030110 572979275 /nfs/dbraw/zinc/97/92/75/572979275.db2.gz JKPSFEPDNVAYPF-SSDOTTSWSA-N 0 0 195.266 0.435 10 0 ACAERN C[C@H](CO)CCc1nccn1C 86754569 572979282 /nfs/dbraw/zinc/97/92/82/572979282.db2.gz VQZJQFGLDBXHDS-QMMMGPOBSA-N 0 0 168.240 0.981 10 0 ACAERN C[C@H]1CN=C(C(=O)NC2CCCC2)N1 256030112 572979298 /nfs/dbraw/zinc/97/92/98/572979298.db2.gz JKPSFEPDNVAYPF-ZETCQYMHSA-N 0 0 195.266 0.435 10 0 ACAERN CC(C)(O)c1cc(CCCO)n[nH]1 238193343 572979324 /nfs/dbraw/zinc/97/93/24/572979324.db2.gz DQFBAMQTMFUKPP-UHFFFAOYSA-N 0 0 184.239 0.562 10 0 ACAERN Cn1cc(C[S@](C)=O)cn1 1118224228 757668855 /nfs/dbraw/zinc/66/88/55/757668855.db2.gz BBQCRFHVYLFPTO-JTQLQIEISA-N 0 0 158.226 0.299 10 0 ACAERN C[C@@H](CO)NC(=O)C1(CF)CCC1 1118213484 757668884 /nfs/dbraw/zinc/66/88/84/757668884.db2.gz 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/nfs/dbraw/zinc/99/60/28/572996028.db2.gz PUCORQARAQCJNM-UHFFFAOYSA-N 0 0 184.239 0.087 10 0 ACAERN CO[C@H](C)COC(=O)CC1COC1 308218902 572996032 /nfs/dbraw/zinc/99/60/32/572996032.db2.gz BLNMCOIPLGVPKP-SSDOTTSWSA-N 0 0 188.223 0.601 10 0 ACAERN CC(C)COCCON 113282880 572996035 /nfs/dbraw/zinc/99/60/35/572996035.db2.gz XRRCKHBWBKURDL-UHFFFAOYSA-N 0 0 133.191 0.549 10 0 ACAERN CC1(c2cc(CO)no2)OCCO1 113321056 572996056 /nfs/dbraw/zinc/99/60/56/572996056.db2.gz MAESZPMFDCDUIJ-UHFFFAOYSA-N 0 0 185.179 0.386 10 0 ACAERN O=C([O-])C[N@@H+](C[C@@H](O)C1CC1)C1CC1 1118315743 757673663 /nfs/dbraw/zinc/67/36/63/757673663.db2.gz XYNWPCGVAZJBJE-SECBINFHSA-N 0 0 199.250 0.306 10 0 ACAERN CCc1nc(N)c(C)c(N)[nH+]1 87918057 572996063 /nfs/dbraw/zinc/99/60/63/572996063.db2.gz MNQSRAZNBKXJLQ-UHFFFAOYSA-N 0 0 152.201 0.512 10 0 ACAERN CCN(C)c1cncc(=NN)[nH]1 87905478 572996094 /nfs/dbraw/zinc/99/60/94/572996094.db2.gz PIBJFERGEHFDJE-UHFFFAOYSA-N 0 0 167.216 0.218 10 0 ACAERN COc1cc(C(=S)NN)ccc1O 104531896 572996109 /nfs/dbraw/zinc/99/61/09/572996109.db2.gz UMKQDPBQCMJJJL-UHFFFAOYSA-N 0 0 198.247 0.540 10 0 ACAERN CCC(CC)COC(=O)CC(N)=O 1118397022 757674992 /nfs/dbraw/zinc/67/49/92/757674992.db2.gz GQBZXTFCYOBDSW-UHFFFAOYSA-N 0 0 187.239 0.841 10 0 ACAERN CC1=CC[C@H](C(N)=O)C(C)(C)OC1=O 238242125 572996133 /nfs/dbraw/zinc/99/61/33/572996133.db2.gz HAHSXFJKZHTATA-SSDOTTSWSA-N 0 0 197.234 0.760 10 0 ACAERN CN(C)c1ccc(C(=S)NN)cc1 104531902 572996138 /nfs/dbraw/zinc/99/61/38/572996138.db2.gz IYXHNYTZZLCFNX-UHFFFAOYSA-N 0 0 195.291 0.891 10 0 ACAERN CCOC(=O)N[C@H](C)CCO 123401703 572996145 /nfs/dbraw/zinc/99/61/45/572996145.db2.gz MUWLXROOVUSZHS-ZCFIWIBFSA-N 0 0 161.201 0.503 10 0 ACAERN COC(=O)[C@H](F)C1CCOCC1 257922202 572996158 /nfs/dbraw/zinc/99/61/58/572996158.db2.gz ROUZWKIXRIXUAU-SSDOTTSWSA-N 0 0 176.187 0.924 10 0 ACAERN C[N@@H+]1CCc2nc(C(=O)[O-])ccc2C1 113315638 572996167 /nfs/dbraw/zinc/99/61/67/572996167.db2.gz JBSZGTIEYFCKQQ-UHFFFAOYSA-N 0 0 192.218 0.768 10 0 ACAERN 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/nfs/dbraw/zinc/02/30/64/573023064.db2.gz GPZZVFUXSOZNFR-SFYZADRCSA-N 0 0 172.224 0.670 10 0 ACAERN CC(C)(O)C(=O)N1CC[C@@]12CCOC2 1118837955 757724523 /nfs/dbraw/zinc/72/45/23/757724523.db2.gz WEZWYPCNABEKOM-JTQLQIEISA-N 0 0 199.250 0.149 10 0 ACAERN COC/C=C\C(=O)N(OC)C(C)C 1118926936 757725121 /nfs/dbraw/zinc/72/51/21/757725121.db2.gz DLHOWXIGOMTFEQ-WAYWQWQTSA-N 0 0 187.239 0.987 10 0 ACAERN O=C(c1cccnn1)N1C[C@H]2C[C@H]2C1 1118943720 757725169 /nfs/dbraw/zinc/72/51/69/757725169.db2.gz RQPOKCJRFDHTAA-OCAPTIKFSA-N 0 0 189.218 0.569 10 0 ACAERN CC1=C[C@H]2CC(=O)[C@H](CO)[C@@H]1O2 238254680 573023083 /nfs/dbraw/zinc/02/30/83/573023083.db2.gz GOEPNSGWQDFOHR-ACLDMZEESA-N 0 0 168.192 0.281 10 0 ACAERN CC(=O)CCCc1cn(CCO)nn1 1118978228 757725601 /nfs/dbraw/zinc/72/56/01/757725601.db2.gz FXNRZVQEEPDPPC-UHFFFAOYSA-N 0 0 197.238 0.182 10 0 ACAERN Nc1cccc2c(O)cc(=O)[nH]c12 113686777 573023109 /nfs/dbraw/zinc/02/31/09/573023109.db2.gz MXVOVEJCSUEPEA-UHFFFAOYSA-N 0 0 176.175 0.816 10 0 ACAERN CCC(=O)NC[C@@H]1CCN(C)C(=O)C1 1118854055 757726447 /nfs/dbraw/zinc/72/64/47/757726447.db2.gz BOILIFJJTPOSDB-MRVPVSSYSA-N 0 0 198.266 0.381 10 0 ACAERN CCn1ncc(CN[C@H](C)[C@@H](C)O)n1 1118959947 757726712 /nfs/dbraw/zinc/72/67/12/757726712.db2.gz UMNNGIJGGLOYLQ-HTQZYQBOSA-N 0 0 198.270 0.157 10 0 ACAERN CCn1nc2c(c1C)C(=O)CNC2 82397120 573023136 /nfs/dbraw/zinc/02/31/36/573023136.db2.gz IYXCRMZAVSLXMU-UHFFFAOYSA-N 0 0 179.223 0.497 10 0 ACAERN CONC(=O)N(C)CCCCCO 308484223 573023170 /nfs/dbraw/zinc/02/31/70/573023170.db2.gz OJKZMKOUEBDKKR-UHFFFAOYSA-N 0 0 190.243 0.352 10 0 ACAERN C[C@@H]1C[C@H]1Nc1nc(N)ns1 85428469 573023173 /nfs/dbraw/zinc/02/31/73/573023173.db2.gz ZDIRLBKJYBQKLE-QWWZWVQMSA-N 0 0 170.241 0.941 10 0 ACAERN COC[C@@H](O)Cc1cn(C2CC2)nn1 1118998471 757729258 /nfs/dbraw/zinc/72/92/58/757729258.db2.gz APGMMEWUASLFTH-VIFPVBQESA-N 0 0 197.238 0.163 10 0 ACAERN Cc1nc(C(=O)N2CC=CC2)n(C)n1 1118990996 757729378 /nfs/dbraw/zinc/72/93/78/757729378.db2.gz GVJMFMJEXCZEAV-UHFFFAOYSA-N 0 0 192.222 0.136 10 0 ACAERN CCCCNC(=O)Cc1nnco1 308225447 573023221 /nfs/dbraw/zinc/02/32/21/573023221.db2.gz MTRMYWXQGDDJNK-UHFFFAOYSA-N 0 0 183.211 0.528 10 0 ACAERN CCCC[C@@]1(C)C(=O)N(C)N=C1N 238254932 573023223 /nfs/dbraw/zinc/02/32/23/573023223.db2.gz LBVXTVCBOVXWLT-SECBINFHSA-N 0 0 183.255 0.927 10 0 ACAERN COCCSCc1ccnc(N)n1 308227265 573023234 /nfs/dbraw/zinc/02/32/34/573023234.db2.gz RDHYASQWOPWKBB-UHFFFAOYSA-N 0 0 199.279 0.938 10 0 ACAERN C[C@@H]1CC=NN(c2ccn(C)n2)C1=O 1119002216 757730486 /nfs/dbraw/zinc/73/04/86/757730486.db2.gz ICNQFXCOBDGREZ-SSDOTTSWSA-N 0 0 192.222 0.779 10 0 ACAERN Cc1cccc(-n2nnnc2NN)c1 113690506 573023252 /nfs/dbraw/zinc/02/32/52/573023252.db2.gz MNWRGEBHIBZMLE-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN COCCNc1cncc(OC)n1 308485281 573023270 /nfs/dbraw/zinc/02/32/70/573023270.db2.gz OWAGZDGPJFHUKA-UHFFFAOYSA-N 0 0 183.211 0.544 10 0 ACAERN CC(=O)NCCC[C@H]1CCOC1=O 1118999283 757731643 /nfs/dbraw/zinc/73/16/43/757731643.db2.gz QYJXBDNEFDGJNX-QMMMGPOBSA-N 0 0 185.223 0.466 10 0 ACAERN CCCC[C@@]1(C)C(=O)NN=C1N 238254963 573023284 /nfs/dbraw/zinc/02/32/84/573023284.db2.gz ZSMUBUIMPRRWIB-MRVPVSSYSA-N 0 0 169.228 0.585 10 0 ACAERN CC(=O)N[C@@H]1C[C@H]1C 82400145 573023289 /nfs/dbraw/zinc/02/32/89/573023289.db2.gz IMELVFLWYKHCSM-INEUFUBQSA-N 0 0 113.160 0.531 10 0 ACAERN CCN(C)c1nc(N)ns1 85437910 573023342 /nfs/dbraw/zinc/02/33/42/573023342.db2.gz BKAGAFQMARWYJH-UHFFFAOYSA-N 0 0 158.230 0.576 10 0 ACAERN CC(=O)[C@H]1C[C@@H](C)NC1=O 113685186 573023347 /nfs/dbraw/zinc/02/33/47/573023347.db2.gz PQLJCDDLAGBVJY-INEUFUBQSA-N 0 0 141.170 0.100 10 0 ACAERN CC(=O)NCCC[C@@H]1CCOC1=O 1118999282 757735111 /nfs/dbraw/zinc/73/51/11/757735111.db2.gz QYJXBDNEFDGJNX-MRVPVSSYSA-N 0 0 185.223 0.466 10 0 ACAERN CCn1ncnc1[C@@H](O)COC(C)C 308482869 573023418 /nfs/dbraw/zinc/02/34/18/573023418.db2.gz NPECFTZKYSKBAF-QMMMGPOBSA-N 0 0 199.254 0.756 10 0 ACAERN CCOC1=N[C@H](C)C(=O)N[C@H]1C(C)C 238255740 573023422 /nfs/dbraw/zinc/02/34/22/573023422.db2.gz UFTYIIDMVQWMFD-SFYZADRCSA-N 0 0 198.266 0.964 10 0 ACAERN C[C@H]1CC=NN(c2ccn(C)n2)C1=O 1119002217 757736506 /nfs/dbraw/zinc/73/65/06/757736506.db2.gz ICNQFXCOBDGREZ-ZETCQYMHSA-N 0 0 192.222 0.779 10 0 ACAERN CCn1ncnc1[C@H](O)COC(C)C 308482867 573023449 /nfs/dbraw/zinc/02/34/49/573023449.db2.gz NPECFTZKYSKBAF-MRVPVSSYSA-N 0 0 199.254 0.756 10 0 ACAERN Cc1ccc(O)cc1[C@H]([NH3+])C(=O)[O-] 104576801 573023465 /nfs/dbraw/zinc/02/34/65/573023465.db2.gz RKIROOVFEUHWEU-QMMMGPOBSA-N 0 0 181.191 0.785 10 0 ACAERN C[C@@]([NH3+])(c1nc(CCO)no1)C1CC1 162581070 573023484 /nfs/dbraw/zinc/02/34/84/573023484.db2.gz DLPBUAGEXDQNBB-VIFPVBQESA-N 0 0 197.238 0.188 10 0 ACAERN Cn1cc(C=O)c(-c2cc[nH]n2)n1 82398847 573023505 /nfs/dbraw/zinc/02/35/05/573023505.db2.gz KIFQIOLHPYZASQ-UHFFFAOYSA-N 0 0 176.179 0.623 10 0 ACAERN COC(=O)c1cc(C)nn1CC(C)=O 107186396 573022293 /nfs/dbraw/zinc/02/22/93/573022293.db2.gz XQKASVJMNYPOBS-UHFFFAOYSA-N 0 0 196.206 0.567 10 0 ACAERN NNC1=CCCCC1 113673211 573023040 /nfs/dbraw/zinc/02/30/40/573023040.db2.gz KQFYFHDJWYCPDS-UHFFFAOYSA-N 0 0 112.176 0.908 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccncc1O 104575323 573026055 /nfs/dbraw/zinc/02/60/55/573026055.db2.gz OVNCGWTUQGVMJG-QMMMGPOBSA-N 0 0 182.179 0.046 10 0 ACAERN CCOC1=N[C@H](C)C(=O)N[C@@H]1C 238255705 573026074 /nfs/dbraw/zinc/02/60/74/573026074.db2.gz INHWXMSCWBLMHH-PHDIDXHHSA-N 0 0 170.212 0.328 10 0 ACAERN CC(=O)Cn1cc(CC(C)(C)O)nn1 1119277412 757741641 /nfs/dbraw/zinc/74/16/41/757741641.db2.gz CKMCTAIOBNEPDW-UHFFFAOYSA-N 0 0 197.238 0.181 10 0 ACAERN CC[C@H](C)CNN1CCOCC1 214499189 573026131 /nfs/dbraw/zinc/02/61/31/573026131.db2.gz UARZWUCBNAZYLC-VIFPVBQESA-N 0 0 172.272 0.869 10 0 ACAERN CCOC1=C[C@H](O)C[C@@H](CO)C1 238254889 573026138 /nfs/dbraw/zinc/02/61/38/573026138.db2.gz GPZZVFUXSOZNFR-HTQZYQBOSA-N 0 0 172.224 0.670 10 0 ACAERN CN[C@H](C[C@@H](C)O)C(F)(F)F 104573923 573026160 /nfs/dbraw/zinc/02/61/60/573026160.db2.gz FCODZDSNGTZFBJ-RFZPGFLSSA-N 0 0 171.162 0.908 10 0 ACAERN CN(CC1CC1)c1nc(N)ns1 85437445 573026195 /nfs/dbraw/zinc/02/61/95/573026195.db2.gz KRUWJJLYTYOJLB-UHFFFAOYSA-N 0 0 184.268 0.967 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccoc1 104575254 573026201 /nfs/dbraw/zinc/02/62/01/573026201.db2.gz DJYBSOUOKPMROX-QMMMGPOBSA-N 0 0 169.180 0.928 10 0 ACAERN CC(=O)N[C@H]1C[C@H]1C 82400141 573026215 /nfs/dbraw/zinc/02/62/15/573026215.db2.gz IMELVFLWYKHCSM-XINAWCOVSA-N 0 0 113.160 0.531 10 0 ACAERN C[C@H](CO)CNc1nc(N)ns1 85428826 573026285 /nfs/dbraw/zinc/02/62/85/573026285.db2.gz UDLGMGULPRULRH-BYPYZUCNSA-N 0 0 188.256 0.161 10 0 ACAERN O=C(Nc1ncc[nH]1)[C@H]1CCCOC1 82403806 573026299 /nfs/dbraw/zinc/02/62/99/573026299.db2.gz SBDHHSAVWFFDQR-ZETCQYMHSA-N 0 0 195.222 0.197 10 0 ACAERN [NH3+][C@H]1c2ccccc2O[C@@H]1C(=O)[O-] 113689441 573026316 /nfs/dbraw/zinc/02/63/16/573026316.db2.gz HUIVRCNWABHQSV-YUMQZZPRSA-N 0 0 179.175 0.532 10 0 ACAERN C[C@@H]1CC[C@@H](NN[C@H](C)C(N)=O)C1 308228128 573026318 /nfs/dbraw/zinc/02/63/18/573026318.db2.gz FQOHIPSDXKSPTC-BWZBUEFSSA-N 0 0 185.271 0.143 10 0 ACAERN CC1(C)O[C@H](O)CC1=O 198658057 573028061 /nfs/dbraw/zinc/02/80/61/573028061.db2.gz STWWEANWYINSLL-YFKPBYRVSA-N 0 0 130.143 0.073 10 0 ACAERN Cc1ncc(CC(N)=O)o1 1119305509 757747841 /nfs/dbraw/zinc/74/78/41/757747841.db2.gz BNJWLNPDVJCBFC-UHFFFAOYSA-N 0 0 140.142 0.011 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ncccc1N 104577336 573031536 /nfs/dbraw/zinc/03/15/36/573031536.db2.gz VBUTUQBSTPOXPE-CAHLUQPWSA-N 0 0 167.212 0.044 10 0 ACAERN CC1(C)NC(=S)C(C)(C)N1C=O 238256859 573031557 /nfs/dbraw/zinc/03/15/57/573031557.db2.gz GUMABMIWOJXHAV-UHFFFAOYSA-N 0 0 186.280 0.890 10 0 ACAERN CCOC(=O)C1=CN(C)[C@@H](O)CC1 238248360 573031564 /nfs/dbraw/zinc/03/15/64/573031564.db2.gz LHHRNJOFTYPPEQ-QMMMGPOBSA-N 0 0 185.223 0.477 10 0 ACAERN CCN(CC)[C@@H]1CC(=O)N1 238256534 573031597 /nfs/dbraw/zinc/03/15/97/573031597.db2.gz QTHLSFMOSAIWTM-ZCFIWIBFSA-N 0 0 142.202 0.174 10 0 ACAERN C[C@@H]1CN(C)CCN1C#N 235445246 573031613 /nfs/dbraw/zinc/03/16/13/573031613.db2.gz WYCGUQHGXXQOOX-SSDOTTSWSA-N 0 0 139.202 0.103 10 0 ACAERN Cc1cnc(N)c([C@@](C)([NH3+])CO)c1 104577880 573031631 /nfs/dbraw/zinc/03/16/31/573031631.db2.gz DDHZKVPIQRYTEJ-VIFPVBQESA-N 0 0 181.239 0.138 10 0 ACAERN Cc1ncc(CC(=O)N(C)C)o1 1119305532 757751326 /nfs/dbraw/zinc/75/13/26/757751326.db2.gz BZQVRXDVWBBXDQ-UHFFFAOYSA-N 0 0 168.196 0.614 10 0 ACAERN OCc1nnc2ncc(Cl)cn12 257931910 573032402 /nfs/dbraw/zinc/03/24/02/573032402.db2.gz SZFZKCJZGXSOHT-UHFFFAOYSA-N 0 0 184.586 0.270 10 0 ACAERN C[C@]([NH3+])(CO)c1cccc(C=O)n1 104577400 573032407 /nfs/dbraw/zinc/03/24/07/573032407.db2.gz NTXBIWPNQLLIFR-VIFPVBQESA-N 0 0 180.207 0.060 10 0 ACAERN CC(=O)c1ncnn1CC1CC1 113743155 573032418 /nfs/dbraw/zinc/03/24/18/573032418.db2.gz NGMZAYQNKXUOOB-UHFFFAOYSA-N 0 0 165.196 0.891 10 0 ACAERN Cc1cnc(N)c([C@H]([NH3+])[C@@H](C)O)c1 104577871 573032420 /nfs/dbraw/zinc/03/24/20/573032420.db2.gz OMUZSQYHJBSFAP-HTRCEHHLSA-N 0 0 181.239 0.353 10 0 ACAERN OCCc1ccno1 141787744 573032422 /nfs/dbraw/zinc/03/24/22/573032422.db2.gz JKGYVENLYVCGJA-UHFFFAOYSA-N 0 0 113.116 0.209 10 0 ACAERN CC(C)[C@]1(C)NCC(=O)N1C 197976742 573032441 /nfs/dbraw/zinc/03/24/41/573032441.db2.gz CVXULQKHRRTKOG-MRVPVSSYSA-N 0 0 156.229 0.420 10 0 ACAERN Cc1cnc(NCC[S@](C)=O)o1 1119407100 757753722 /nfs/dbraw/zinc/75/37/22/757753722.db2.gz ZQNKZWGMCDQSID-LBPRGKRZSA-N 0 0 188.252 0.773 10 0 ACAERN Cc1cnc(NCC[S@@](C)=O)o1 1119407099 757753763 /nfs/dbraw/zinc/75/37/63/757753763.db2.gz ZQNKZWGMCDQSID-GFCCVEGCSA-N 0 0 188.252 0.773 10 0 ACAERN CC(=O)OC[C@@H]1C[C@@]12CCOC2 1119385111 757753996 /nfs/dbraw/zinc/75/39/96/757753996.db2.gz CWSNOWMXBMLODO-DTWKUNHWSA-N 0 0 170.208 0.976 10 0 ACAERN CC(C)OCCN(C)N 87980281 573032466 /nfs/dbraw/zinc/03/24/66/573032466.db2.gz LOTZFBNNSZAWQE-UHFFFAOYSA-N 0 0 132.207 0.217 10 0 ACAERN C[C@H](C(=O)[O-])[C@@]1(F)CCC[NH2+]C1 257930820 573032471 /nfs/dbraw/zinc/03/24/71/573032471.db2.gz SWPRPAYLZRJUIM-HTRCEHHLSA-N 0 0 175.203 0.799 10 0 ACAERN c1nc(CN2OC3CCC2CC3)n[nH]1 1119318534 757754600 /nfs/dbraw/zinc/75/46/00/757754600.db2.gz AHNSHQCTWPVUBY-UHFFFAOYSA-N 0 0 194.238 0.863 10 0 ACAERN CNc1ncc2c(n1)CCOC2 82442142 573039215 /nfs/dbraw/zinc/03/92/15/573039215.db2.gz MVUVRWAMIMFBKO-UHFFFAOYSA-N 0 0 165.196 0.591 10 0 ACAERN Nc1ccc2ccn(N)n12 104587143 573039221 /nfs/dbraw/zinc/03/92/21/573039221.db2.gz WCWBTCFLCBYEIR-UHFFFAOYSA-N 0 0 136.158 0.037 10 0 ACAERN COc1cnccc1CCO 113876922 573039254 /nfs/dbraw/zinc/03/92/54/573039254.db2.gz VWYFGHFGDOCUMJ-UHFFFAOYSA-N 0 0 153.181 0.625 10 0 ACAERN CC(=O)OC[C@@H]1C[C@]12CCOC2 1119385112 757757514 /nfs/dbraw/zinc/75/75/14/757757514.db2.gz CWSNOWMXBMLODO-IUCAKERBSA-N 0 0 170.208 0.976 10 0 ACAERN NCC(F)(F)[C@H](O)C1CCC1 258472467 573039277 /nfs/dbraw/zinc/03/92/77/573039277.db2.gz IIKUCTNBHQCMPZ-ZCFIWIBFSA-N 0 0 165.183 0.741 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+](C)[C@@H](C)C(=O)[O-] 687950756 573039291 /nfs/dbraw/zinc/03/92/91/573039291.db2.gz BZHHOZBDZIVPSQ-GJMOJQLCSA-N 0 0 187.239 0.426 10 0 ACAERN CC(=O)CC(=O)N1CCN(C)C[C@H]1C 235446741 573039292 /nfs/dbraw/zinc/03/92/92/573039292.db2.gz HZPCJGRWNWQLIX-MRVPVSSYSA-N 0 0 198.266 0.128 10 0 ACAERN CC[C@@H]1C[C@H]1C(N)=O 104585591 573039302 /nfs/dbraw/zinc/03/93/02/573039302.db2.gz VZOQNXFIGBRGDD-RFZPGFLSSA-N 0 0 113.160 0.518 10 0 ACAERN [NH3+]CCC/C=C(/F)C(=O)[O-] 104586345 573039308 /nfs/dbraw/zinc/03/93/08/573039308.db2.gz YRNMNQUYGWAAEZ-HWKANZROSA-N 0 0 147.149 0.663 10 0 ACAERN C[C@H]1C(=O)CC[C@@H]1Cc1nnn(C)n1 235447582 573039309 /nfs/dbraw/zinc/03/93/09/573039309.db2.gz DJKYRTYCXGQNSQ-RNFRBKRXSA-N 0 0 194.238 0.368 10 0 ACAERN OCc1cccc(O[C@@H]2CCOC2)n1 82455020 573041762 /nfs/dbraw/zinc/04/17/62/573041762.db2.gz ZYFLMNRIDZQXTK-SECBINFHSA-N 0 0 195.218 0.742 10 0 ACAERN CCC[C@]1(C(=O)[O-])COCCC[NH2+]1 257928016 573041763 /nfs/dbraw/zinc/04/17/63/573041763.db2.gz SJSAYTARTGPLGU-SECBINFHSA-N 0 0 187.239 0.620 10 0 ACAERN CON(C)c1nc(C)ccc1N 88034936 573041767 /nfs/dbraw/zinc/04/17/67/573041767.db2.gz DCHLRMQCAPCMKT-UHFFFAOYSA-N 0 0 167.212 0.970 10 0 ACAERN C[C@H]([NH3+])[C@@H](C)NC(=S)[S-] 141854912 573041821 /nfs/dbraw/zinc/04/18/21/573041821.db2.gz NBEYQCBCDXOERR-IUYQGCFVSA-N 0 0 164.299 0.526 10 0 ACAERN c1coc(-c2nc3c(o2)CCNC3)n1 113981876 573041883 /nfs/dbraw/zinc/04/18/83/573041883.db2.gz LCYOHAPOKLJSAB-UHFFFAOYSA-N 0 0 191.190 0.975 10 0 ACAERN CC1(C)C[C@H]1c1nnc([C@@H](N)CO)o1 238250452 573041888 /nfs/dbraw/zinc/04/18/88/573041888.db2.gz YJXIIWKWSZNQNZ-WDSKDSINSA-N 0 0 197.238 0.575 10 0 ACAERN OCc1cc(O[C@@H]2CCOC2)ccn1 82455052 573041898 /nfs/dbraw/zinc/04/18/98/573041898.db2.gz NKPXKKXCRKOXRY-SNVBAGLBSA-N 0 0 195.218 0.742 10 0 ACAERN CCOC(OCC)[C@@](C)(O)[C@@H](C)O 308237585 573041910 /nfs/dbraw/zinc/04/19/10/573041910.db2.gz WTNMXLDGQUGFDT-APPZFPTMSA-N 0 0 192.255 0.517 10 0 ACAERN CC(=O)CCO[C@H]1CCOC1 82454013 573041915 /nfs/dbraw/zinc/04/19/15/573041915.db2.gz WRNGZFIGVOMHMB-QMMMGPOBSA-N 0 0 158.197 0.771 10 0 ACAERN CC(C)C[C@@H](O)CN(C)N 257933991 573041938 /nfs/dbraw/zinc/04/19/38/573041938.db2.gz BAVTVBNGRHGKSK-SSDOTTSWSA-N 0 0 146.234 0.199 10 0 ACAERN CC1=C[C@@H]2O[C@H]1CC(=O)[C@@H]2CO 238250440 573041961 /nfs/dbraw/zinc/04/19/61/573041961.db2.gz QQMYVEWDWKLDTN-XVYDVKMFSA-N 0 0 168.192 0.281 10 0 ACAERN O=CN/C=C\c1ccco1 211940002 573041968 /nfs/dbraw/zinc/04/19/68/573041968.db2.gz FXBSPLWIRQUBMJ-ARJAWSKDSA-N 0 0 137.138 0.996 10 0 ACAERN CC(C)c1c(N)nc[nH]c1=O 82450931 573041977 /nfs/dbraw/zinc/04/19/77/573041977.db2.gz NEIHEVKXGSXGIJ-UHFFFAOYSA-N 0 0 153.185 0.476 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C2(CC2)C1 257933711 573041979 /nfs/dbraw/zinc/04/19/79/573041979.db2.gz AZUFMQXRCBYFTB-YFKPBYRVSA-N 0 0 141.170 0.213 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1CC[C@@](C)(O)C1 235446844 573041987 /nfs/dbraw/zinc/04/19/87/573041987.db2.gz SLOADOUXEYGGLR-VXNVDRBHSA-N 0 0 187.239 0.306 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1N1CNCC1=O 717067411 573041988 /nfs/dbraw/zinc/04/19/88/573041988.db2.gz PNHILZIHSLYPAX-XGEHTFHBSA-N 0 0 180.251 0.420 10 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0.701 10 0 ACAERN CCn1cnc2ncnc-2c1N 238279420 573106089 /nfs/dbraw/zinc/10/60/89/573106089.db2.gz OWKBVCFUBQHCRK-UHFFFAOYSA-N 0 0 163.184 0.259 10 0 ACAERN CC(C)(O)C(=O)NC[C@@H]1CCCC1=O 1138314597 757881370 /nfs/dbraw/zinc/88/13/70/757881370.db2.gz QKEFBGBPBUSEQH-ZETCQYMHSA-N 0 0 199.250 0.243 10 0 ACAERN CCN1CC[C@@H]1C(=O)N1CC(F)C1 1137780330 757881399 /nfs/dbraw/zinc/88/13/99/757881399.db2.gz UFFLNXNFMXCDPP-MRVPVSSYSA-N 0 0 186.230 0.261 10 0 ACAERN c1ncc(CN2CC3(COC3)C2)cn1 1137663868 757881431 /nfs/dbraw/zinc/88/14/31/757881431.db2.gz QAZIKOYCHSZQCG-UHFFFAOYSA-N 0 0 191.234 0.309 10 0 ACAERN CC1(CO)CN(Cc2cncnc2)C1 1137664062 757881768 /nfs/dbraw/zinc/88/17/68/757881768.db2.gz XBGKAPFDXDCMSK-UHFFFAOYSA-N 0 0 193.250 0.291 10 0 ACAERN CN(Cc1cncnc1)C1(C)COC1 1137669374 757881825 /nfs/dbraw/zinc/88/18/25/757881825.db2.gz QPHMNZOGNYEGKH-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN NC1=NO[C@H](C2CCC2)C1 258479303 573106827 /nfs/dbraw/zinc/10/68/27/573106827.db2.gz JAZPBJAMODCTSU-LURJTMIESA-N 0 0 140.186 0.848 10 0 ACAERN C=C/C=C/CC(=O)NC[C@@H](C)O 1137612734 757882049 /nfs/dbraw/zinc/88/20/49/757882049.db2.gz UTYSXMYRASXJEQ-WTSVBCDHSA-N 0 0 169.224 0.616 10 0 ACAERN COC1(C)CN(Cc2cncnc2)C1 1137663459 757882341 /nfs/dbraw/zinc/88/23/41/757882341.db2.gz DLHNPXINMBXLNO-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN CC(=O)CN(C)Cc1cncnc1 1137664025 757882377 /nfs/dbraw/zinc/88/23/77/757882377.db2.gz UJQHLTQWFZXURP-UHFFFAOYSA-N 0 0 179.223 0.497 10 0 ACAERN OC1CCN(Cc2cncnc2)CC1 1137663496 757882425 /nfs/dbraw/zinc/88/24/25/757882425.db2.gz FPAOPPZTZCKGSF-UHFFFAOYSA-N 0 0 193.250 0.433 10 0 ACAERN C[C@H](CO)CNC(=O)N[C@@H]1C[C@@H]1C 308262646 573106842 /nfs/dbraw/zinc/10/68/42/573106842.db2.gz OCTQNTFPBSTVPN-BIIVOSGPSA-N 0 0 186.255 0.322 10 0 ACAERN O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCO1 1137755965 757882563 /nfs/dbraw/zinc/88/25/63/757882563.db2.gz HCMJSTFXLIWHIA-HLTSFMKQSA-N 0 0 197.234 0.718 10 0 ACAERN C[C@H](N)C(=O)OCCc1ccco1 77270530 573106846 /nfs/dbraw/zinc/10/68/46/573106846.db2.gz VLHWSEZFVLAXLS-ZETCQYMHSA-N 0 0 183.207 0.713 10 0 ACAERN CN(Cc1cncnc1)C1COC1 1137668108 757882650 /nfs/dbraw/zinc/88/26/50/757882650.db2.gz WOQKYOFMRVKRCQ-UHFFFAOYSA-N 0 0 179.223 0.307 10 0 ACAERN c1ncc(CN2C[C@@H]3C[C@H](C2)O3)cn1 1137669451 757882730 /nfs/dbraw/zinc/88/27/30/757882730.db2.gz UQRVHOODUBWBJN-AOOOYVTPSA-N 0 0 191.234 0.450 10 0 ACAERN O=C(N[C@H]1CCOC1)c1n[nH]cc1F 1137744937 757882861 /nfs/dbraw/zinc/88/28/61/757882861.db2.gz UVQAHTILINULNB-YFKPBYRVSA-N 0 0 199.185 0.068 10 0 ACAERN C=C/C=C\CC(=O)NC[C@@H](C)O 1137612733 757882883 /nfs/dbraw/zinc/88/28/83/757882883.db2.gz UTYSXMYRASXJEQ-PULIVWKDSA-N 0 0 169.224 0.616 10 0 ACAERN O=C1CCN(Cc2cncnc2)CC1 1137664090 757882805 /nfs/dbraw/zinc/88/28/05/757882805.db2.gz ZGTLNDKIZKZBPP-UHFFFAOYSA-N 0 0 191.234 0.642 10 0 ACAERN O=C1CCCN(Cc2cncnc2)C1 1137667899 757882907 /nfs/dbraw/zinc/88/29/07/757882907.db2.gz HCXPNFVRFVHOEV-UHFFFAOYSA-N 0 0 191.234 0.642 10 0 ACAERN c1ncc(CN2CCCO2)cn1 1137663450 757883019 /nfs/dbraw/zinc/88/30/19/757883019.db2.gz COBXAKSXTQSDCJ-UHFFFAOYSA-N 0 0 165.196 0.614 10 0 ACAERN F[C@H]1CN(Cc2cncnc2)C[C@H]1F 1137663819 757883134 /nfs/dbraw/zinc/88/31/34/757883134.db2.gz MWYJQGFNOTWEHO-DTORHVGOSA-N 0 0 199.204 0.968 10 0 ACAERN CC(C)(O)C(=O)NC[C@H]1CCCC1=O 1138314596 757883249 /nfs/dbraw/zinc/88/32/49/757883249.db2.gz QKEFBGBPBUSEQH-SSDOTTSWSA-N 0 0 199.250 0.243 10 0 ACAERN CCN1CC[C@H]1C(=O)N1CC(F)C1 1137780331 757883350 /nfs/dbraw/zinc/88/33/50/757883350.db2.gz UFFLNXNFMXCDPP-QMMMGPOBSA-N 0 0 186.230 0.261 10 0 ACAERN CCN1CC[C@@H]1C(=O)N1CCCO1 1137756330 757883483 /nfs/dbraw/zinc/88/34/83/757883483.db2.gz SPCLHPPUMVZUHF-MRVPVSSYSA-N 0 0 184.239 0.245 10 0 ACAERN c1ncc(CN2CCC23COC3)cn1 1137667874 757883536 /nfs/dbraw/zinc/88/35/36/757883536.db2.gz FDKJYMCFBWZBAA-UHFFFAOYSA-N 0 0 191.234 0.451 10 0 ACAERN COc1cc(CO)c2c(c1)OCCO2 257953852 573106862 /nfs/dbraw/zinc/10/68/62/573106862.db2.gz BDJNYUVCFKUOBN-UHFFFAOYSA-N 0 0 196.202 0.959 10 0 ACAERN O=C1CC([C@H]2CCCOC2)CC(=O)N1 82582053 573109488 /nfs/dbraw/zinc/10/94/88/573109488.db2.gz PFGQQAFSUVLZRO-ZETCQYMHSA-N 0 0 197.234 0.466 10 0 ACAERN [NH3+]C/C=C/CCC(=O)[O-] 104641568 573109497 /nfs/dbraw/zinc/10/94/97/573109497.db2.gz ZGIRZMWCZGOTIS-HNQUOIGGSA-N 0 0 129.159 0.366 10 0 ACAERN Cc1nc([C@H]2CCCOC2)c(N)n1N 82580866 573109499 /nfs/dbraw/zinc/10/94/99/573109499.db2.gz YTZGEKMYKDTVBV-ZETCQYMHSA-N 0 0 196.254 0.382 10 0 ACAERN Cc1nccc2nc(N)nn12 104641958 573109509 /nfs/dbraw/zinc/10/95/09/573109509.db2.gz LQUDRQXUHHVMSM-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN Nc1ncc(CN2CCCO2)s1 1139225700 757885429 /nfs/dbraw/zinc/88/54/29/757885429.db2.gz GTVBNTFHRKMCPG-UHFFFAOYSA-N 0 0 185.252 0.863 10 0 ACAERN Cc1nocc1C(=O)Nc1cn[nH]n1 1138326683 757885475 /nfs/dbraw/zinc/88/54/75/757885475.db2.gz JKYBPRKPZCYIST-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN Cc1c[nH]nc1C(=O)Nc1cn[nH]n1 1138326631 757885566 /nfs/dbraw/zinc/88/55/66/757885566.db2.gz HZVJFDROMWUJOS-UHFFFAOYSA-N 0 0 192.182 0.089 10 0 ACAERN Cc1c[nH]c(CN2CCC2)n1 1138935269 757885648 /nfs/dbraw/zinc/88/56/48/757885648.db2.gz JGTDUKMDKRAMIQ-UHFFFAOYSA-N 0 0 151.213 0.924 10 0 ACAERN COC(=O)c1coc(CNN(C)C)c1 128715266 573109525 /nfs/dbraw/zinc/10/95/25/573109525.db2.gz KGNYLSRNGWNDNY-UHFFFAOYSA-N 0 0 198.222 0.632 10 0 ACAERN O=C(Nc1cn[nH]n1)c1nccs1 1138327398 757886005 /nfs/dbraw/zinc/88/60/05/757886005.db2.gz ZZFIKWIHFYFCTJ-UHFFFAOYSA-N 0 0 195.207 0.514 10 0 ACAERN CC=CC=CC(=O)Nc1cn[nH]n1 1138325500 757886201 /nfs/dbraw/zinc/88/62/01/757886201.db2.gz FLBOJZYVJLGEGK-IAROGAJJSA-N 0 0 178.195 0.876 10 0 ACAERN Cc1c[nH]c(CN2CCCO2)n1 1138935378 757886387 /nfs/dbraw/zinc/88/63/87/757886387.db2.gz MOZLMAZEMUJMOZ-UHFFFAOYSA-N 0 0 167.212 0.855 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)OCCCC(N)=O 308263523 573109548 /nfs/dbraw/zinc/10/95/48/573109548.db2.gz OOMPFFLZHBSLMA-BQBZGAKWSA-N 0 0 185.223 0.451 10 0 ACAERN CC=CC(=O)Nc1cn[nH]n1 1138326925 757886899 /nfs/dbraw/zinc/88/68/99/757886899.db2.gz OOTFQSYTLHCYGT-IHWYPQMZSA-N 0 0 152.157 0.319 10 0 ACAERN C/C=C(/C(=O)[O-])C(C)(C)[NH3+] 104642578 573109573 /nfs/dbraw/zinc/10/95/73/573109573.db2.gz FLRKBUOKCYCZDS-PLNGDYQASA-N 0 0 143.186 0.755 10 0 ACAERN CC=CC=CC(=O)Nc1cn[nH]n1 1138325501 757887373 /nfs/dbraw/zinc/88/73/73/757887373.db2.gz FLBOJZYVJLGEGK-MQQKCMAXSA-N 0 0 178.195 0.876 10 0 ACAERN CC(=O)CN(C)Cc1cc(C)n(C)n1 1138826599 757887524 /nfs/dbraw/zinc/88/75/24/757887524.db2.gz ILMRUFWFTZVXBY-UHFFFAOYSA-N 0 0 195.266 0.749 10 0 ACAERN CCOC(=O)[C@H](N)[C@H](C)F 104643262 573109593 /nfs/dbraw/zinc/10/95/93/573109593.db2.gz YSJKAOOYDJMDQL-CRCLSJGQSA-N 0 0 149.165 0.235 10 0 ACAERN COC(=O)[C@@H]1C[C@H](C2CC2)N1 258479320 573109599 /nfs/dbraw/zinc/10/95/99/573109599.db2.gz JBEDBSFKQZBJCP-RQJHMYQMSA-N 0 0 155.197 0.300 10 0 ACAERN O=CN[C@H]1C[C@@H]1C1CC1 717133486 573109605 /nfs/dbraw/zinc/10/96/05/573109605.db2.gz AQIOKHZPKZSUBK-RQJHMYQMSA-N 0 0 125.171 0.531 10 0 ACAERN CC=CC(=O)Nc1cn[nH]n1 1138326926 757887854 /nfs/dbraw/zinc/88/78/54/757887854.db2.gz OOTFQSYTLHCYGT-NSCUHMNNSA-N 0 0 152.157 0.319 10 0 ACAERN Nc1cnc([C@@H]2CCCOC2)nc1 82580485 573109616 /nfs/dbraw/zinc/10/96/16/573109616.db2.gz MYNMXMCNDAYCJX-SSDOTTSWSA-N 0 0 179.223 0.953 10 0 ACAERN CCc1cn2c(n1)C[C@@H](O)CC2 258529532 573109618 /nfs/dbraw/zinc/10/96/18/573109618.db2.gz SEQNHMSADRJQGB-QMMMGPOBSA-N 0 0 166.224 0.753 10 0 ACAERN CCC[C@@H]1O[C@H]1[C@@H](O)OC 238280235 573109622 /nfs/dbraw/zinc/10/96/22/573109622.db2.gz DGPWNWZSSCJICK-XVMARJQXSA-N 0 0 146.186 0.519 10 0 ACAERN CC[C@@H]1N=CNc2c1nnn2C 238286779 573112403 /nfs/dbraw/zinc/11/24/03/573112403.db2.gz UZQCHXOKLASICZ-YFKPBYRVSA-N 0 0 165.200 0.529 10 0 ACAERN CCc1cnnc(CNC)n1 258479249 573112425 /nfs/dbraw/zinc/11/24/25/573112425.db2.gz IZLHVBKPODOUMA-UHFFFAOYSA-N 0 0 152.201 0.153 10 0 ACAERN CN(Cc1cnc(N)s1)C1COC1 1139227133 757888947 /nfs/dbraw/zinc/88/89/47/757888947.db2.gz FHRQSXMZSPFONS-UHFFFAOYSA-N 0 0 199.279 0.556 10 0 ACAERN CC1(CO)CN(Cc2cccnn2)C1 1139970419 757889026 /nfs/dbraw/zinc/88/90/26/757889026.db2.gz SUMHRFJPMDJVFJ-UHFFFAOYSA-N 0 0 193.250 0.291 10 0 ACAERN C[NH+](C)C[C@@]1(C(=O)[O-])CCCOC1 82582406 573112435 /nfs/dbraw/zinc/11/24/35/573112435.db2.gz NZQMBXAARZXJCX-VIFPVBQESA-N 0 0 187.239 0.429 10 0 ACAERN C[C@H]1CN(Cc2cccnn2)CCO1 1139970487 757889142 /nfs/dbraw/zinc/88/91/42/757889142.db2.gz WDKLOWQAIFJDMF-VIFPVBQESA-N 0 0 193.250 0.697 10 0 ACAERN CC[C@@H](O)c1nnnn1CC 238285417 573112437 /nfs/dbraw/zinc/11/24/37/573112437.db2.gz KGFKYUIYMJVQSL-RXMQYKEDSA-N 0 0 156.189 0.136 10 0 ACAERN c1cnnc(CN2CC3(COC3)C2)c1 1139970451 757889373 /nfs/dbraw/zinc/88/93/73/757889373.db2.gz UVCZABBMDNRKNB-UHFFFAOYSA-N 0 0 191.234 0.309 10 0 ACAERN C1=CCN(Cc2cccnn2)C1 1139969877 757889378 /nfs/dbraw/zinc/88/93/78/757889378.db2.gz HREICYMUBCAYSM-UHFFFAOYSA-N 0 0 161.208 0.848 10 0 ACAERN FC1CN(Cc2cccnn2)C1 1139970631 757889403 /nfs/dbraw/zinc/88/94/03/757889403.db2.gz ZLNZBQUZHKUSHV-UHFFFAOYSA-N 0 0 167.187 0.630 10 0 ACAERN c1cnnc(CN2CCCO2)c1 1139970296 757889503 /nfs/dbraw/zinc/88/95/03/757889503.db2.gz RNYKZFVFBBVDGQ-UHFFFAOYSA-N 0 0 165.196 0.614 10 0 ACAERN Nc1ncc(CN2CC(CO)C2)s1 1139227906 757889693 /nfs/dbraw/zinc/88/96/93/757889693.db2.gz OIMIJWVKVSECAS-UHFFFAOYSA-N 0 0 199.279 0.149 10 0 ACAERN COC1CN(Cc2cccnn2)C1 1139970149 757889715 /nfs/dbraw/zinc/88/97/15/757889715.db2.gz MFOWZGKYLRNANX-UHFFFAOYSA-N 0 0 179.223 0.307 10 0 ACAERN c1cnnc(CN2CCC2)c1 1139968692 757890356 /nfs/dbraw/zinc/89/03/56/757890356.db2.gz VZSHPNKUQWBTGN-UHFFFAOYSA-N 0 0 149.197 0.682 10 0 ACAERN O=C(NCCF)c1ccc(O)cn1 1139555830 757890560 /nfs/dbraw/zinc/89/05/60/757890560.db2.gz BTFLZSBWKUYITE-UHFFFAOYSA-N 0 0 184.170 0.487 10 0 ACAERN CC(C)CN1C(=O)C[C@@H](CO)[C@@H]1C 259329970 573112505 /nfs/dbraw/zinc/11/25/05/573112505.db2.gz IVDBJLNVTPZRJZ-IUCAKERBSA-N 0 0 185.267 0.872 10 0 ACAERN F[C@@H]1CN(Cc2cccnn2)C[C@H]1F 1139970462 757890775 /nfs/dbraw/zinc/89/07/75/757890775.db2.gz VEQQZLZLTDFTER-RKDXNWHRSA-N 0 0 199.204 0.968 10 0 ACAERN C[C@@H]1CN(Cc2cccnn2)CCO1 1139970486 757890776 /nfs/dbraw/zinc/89/07/76/757890776.db2.gz WDKLOWQAIFJDMF-SECBINFHSA-N 0 0 193.250 0.697 10 0 ACAERN Cc1ccc(CN2CC(CO)C2)nc1 1139838511 757891298 /nfs/dbraw/zinc/89/12/98/757891298.db2.gz HWFIXUJOGLZCJK-UHFFFAOYSA-N 0 0 192.262 0.814 10 0 ACAERN F[C@H]1CN(Cc2cccnn2)C[C@H]1F 1139970461 757891566 /nfs/dbraw/zinc/89/15/66/757891566.db2.gz VEQQZLZLTDFTER-DTORHVGOSA-N 0 0 199.204 0.968 10 0 ACAERN NO[C@@H](CCO)C1CCC1 258528325 573112577 /nfs/dbraw/zinc/11/25/77/573112577.db2.gz NDCROKPRQRUABN-ZETCQYMHSA-N 0 0 145.202 0.428 10 0 ACAERN NC(=O)COc1ccc(NC=O)cc1 88190306 573112584 /nfs/dbraw/zinc/11/25/84/573112584.db2.gz MLBNMSIDGNJTEH-UHFFFAOYSA-N 0 0 194.190 0.119 10 0 ACAERN COCCN(C)Cc1ccnnc1 1139980570 757892788 /nfs/dbraw/zinc/89/27/88/757892788.db2.gz TZTSIWPTLROCJR-UHFFFAOYSA-N 0 0 181.239 0.555 10 0 ACAERN O=C1CCCN(Cc2ccnnc2)C1 1139983797 757892838 /nfs/dbraw/zinc/89/28/38/757892838.db2.gz LAKXRIABPIFAGF-UHFFFAOYSA-N 0 0 191.234 0.642 10 0 ACAERN C[C@H]1CCN1Cc1nccnc1N 1140008701 757892959 /nfs/dbraw/zinc/89/29/59/757892959.db2.gz UVOUSCVOVPYRAZ-ZETCQYMHSA-N 0 0 178.239 0.653 10 0 ACAERN c1cnnc(CN2C[C@@H]3C[C@H](C2)O3)c1 1139972474 757893068 /nfs/dbraw/zinc/89/30/68/757893068.db2.gz RMURGISQYUFKOJ-AOOOYVTPSA-N 0 0 191.234 0.450 10 0 ACAERN CC[C@H]1C=CC(=O)O[C@H]1O 238285620 573112618 /nfs/dbraw/zinc/11/26/18/573112618.db2.gz KQDAOCRORVOMCY-CAHLUQPWSA-N 0 0 142.154 0.444 10 0 ACAERN Nc1nccnc1CN1CCCCO1 1140007953 757893200 /nfs/dbraw/zinc/89/32/00/757893200.db2.gz IYKGBCNJPGZQFS-UHFFFAOYSA-N 0 0 194.238 0.586 10 0 ACAERN CN(CCF)Cc1ccnnc1 1139986866 757893263 /nfs/dbraw/zinc/89/32/63/757893263.db2.gz FTWDCYFBZBLFPS-UHFFFAOYSA-N 0 0 169.203 0.878 10 0 ACAERN F[C@H]1CN(Cc2ccnnc2)C[C@H]1F 1139981281 757893300 /nfs/dbraw/zinc/89/33/00/757893300.db2.gz HAUMQLSEPRLHMP-DTORHVGOSA-N 0 0 199.204 0.968 10 0 ACAERN c1cc(CN2CCCO2)cnn1 1139980599 757893309 /nfs/dbraw/zinc/89/33/09/757893309.db2.gz UNWCJIUSBZIDPG-UHFFFAOYSA-N 0 0 165.196 0.614 10 0 ACAERN CNc1nccc(CN(C)CCF)n1 1140044932 757893350 /nfs/dbraw/zinc/89/33/50/757893350.db2.gz XDDDILOTRQFAPI-UHFFFAOYSA-N 0 0 198.245 0.920 10 0 ACAERN C[C@H]1CN(Cc2ccnnc2)CCO1 1139981188 757893356 /nfs/dbraw/zinc/89/33/56/757893356.db2.gz CSSARWBRVPEZIJ-VIFPVBQESA-N 0 0 193.250 0.697 10 0 ACAERN CN(CCF)Cc1cccnn1 1139977690 757893390 /nfs/dbraw/zinc/89/33/90/757893390.db2.gz WETPGSKWECJSLO-UHFFFAOYSA-N 0 0 169.203 0.878 10 0 ACAERN c1cc(CN2CCO[C@H]3C[C@H]32)cnn1 1139986548 757893629 /nfs/dbraw/zinc/89/36/29/757893629.db2.gz OIRKHRFBOFMUDQ-ZJUUUORDSA-N 0 0 191.234 0.450 10 0 ACAERN C[C@@H]1COCCN1Cc1ccnnc1 1139980607 757893741 /nfs/dbraw/zinc/89/37/41/757893741.db2.gz UYSKXXKZTQKQFX-SECBINFHSA-N 0 0 193.250 0.697 10 0 ACAERN OC1CCN(Cc2ccnnc2)CC1 1139980422 757893767 /nfs/dbraw/zinc/89/37/67/757893767.db2.gz QDBZYRGVLMUWCL-UHFFFAOYSA-N 0 0 193.250 0.433 10 0 ACAERN CN(Cc1ccnnc1)[C@@H]1CCOC1 1139983574 757893796 /nfs/dbraw/zinc/89/37/96/757893796.db2.gz WUJHGDCSQDVSJV-SNVBAGLBSA-N 0 0 193.250 0.697 10 0 ACAERN c1cnnc(CN2CCC23COC3)c1 1139970886 757893814 /nfs/dbraw/zinc/89/38/14/757893814.db2.gz LVUHXOGPMWZXAN-UHFFFAOYSA-N 0 0 191.234 0.451 10 0 ACAERN CNc1nccc(CN2CC(F)C2)n1 1140039597 757893848 /nfs/dbraw/zinc/89/38/48/757893848.db2.gz GEVFYXHFMINRKW-UHFFFAOYSA-N 0 0 196.229 0.672 10 0 ACAERN c1cc(CN2CCC2)cnn1 1139980584 757893871 /nfs/dbraw/zinc/89/38/71/757893871.db2.gz UEMLRPPNESTFGT-UHFFFAOYSA-N 0 0 149.197 0.682 10 0 ACAERN FC1CN(Cc2ccnnc2)C1 1139980410 757893884 /nfs/dbraw/zinc/89/38/84/757893884.db2.gz PZLFAJSRMGQITL-UHFFFAOYSA-N 0 0 167.187 0.630 10 0 ACAERN O=C1CCN(Cc2ccnnc2)C1 1139983198 757893929 /nfs/dbraw/zinc/89/39/29/757893929.db2.gz PILUOTJJTZZIMI-UHFFFAOYSA-N 0 0 177.207 0.251 10 0 ACAERN Nc1nccnc1CN1CC[C@@H](F)C1 1140008248 757893965 /nfs/dbraw/zinc/89/39/65/757893965.db2.gz OKAWNSOVMCARQH-SSDOTTSWSA-N 0 0 196.229 0.603 10 0 ACAERN NC(=O)C[C@H]1CCCO1 88262077 573112654 /nfs/dbraw/zinc/11/26/54/573112654.db2.gz FOYUAJYLYQPTCU-RXMQYKEDSA-N 0 0 129.159 0.041 10 0 ACAERN CC(=O)CN(C)Cc1ccnnc1 1139980714 757894096 /nfs/dbraw/zinc/89/40/96/757894096.db2.gz XMORFQKEYUCAHV-UHFFFAOYSA-N 0 0 179.223 0.497 10 0 ACAERN COC(=O)CN(C)Cc1ccnnc1 1139985570 757894098 /nfs/dbraw/zinc/89/40/98/757894098.db2.gz UQWABXDQIYRHAJ-UHFFFAOYSA-N 0 0 195.222 0.081 10 0 ACAERN CN(Cc1ccnnc1)[C@H]1CCOC1 1139983573 757894180 /nfs/dbraw/zinc/89/41/80/757894180.db2.gz WUJHGDCSQDVSJV-JTQLQIEISA-N 0 0 193.250 0.697 10 0 ACAERN c1cnnc(CN2CCO[C@@H]3C[C@@H]32)c1 1139974012 757894282 /nfs/dbraw/zinc/89/42/82/757894282.db2.gz QRBXLRAWPDQCTF-VHSXEESVSA-N 0 0 191.234 0.450 10 0 ACAERN F[C@@H]1CN(Cc2ccnnc2)C[C@H]1F 1139980043 757894293 /nfs/dbraw/zinc/89/42/93/757894293.db2.gz HAUMQLSEPRLHMP-RKDXNWHRSA-N 0 0 199.204 0.968 10 0 ACAERN CN(Cc1cccnn1)C1COC1 1139970801 757894303 /nfs/dbraw/zinc/89/43/03/757894303.db2.gz HYQQRNDZUBITSV-UHFFFAOYSA-N 0 0 179.223 0.307 10 0 ACAERN C1=CCN(Cc2ccnnc2)C1 1139980638 757894333 /nfs/dbraw/zinc/89/43/33/757894333.db2.gz VLNKFTPJKJXLTD-UHFFFAOYSA-N 0 0 161.208 0.848 10 0 ACAERN Nc1nccnc1CN1CCCO1 1140008450 757894374 /nfs/dbraw/zinc/89/43/74/757894374.db2.gz QIIGFCZANRFYHD-UHFFFAOYSA-N 0 0 180.211 0.196 10 0 ACAERN CNc1nccc(CN2CCCO2)n1 1140039613 757894381 /nfs/dbraw/zinc/89/43/81/757894381.db2.gz HELABSOKNNMXBN-UHFFFAOYSA-N 0 0 194.238 0.656 10 0 ACAERN Nc1nccnc1CN1CC[C@H](F)C1 1140008249 757896007 /nfs/dbraw/zinc/89/60/07/757896007.db2.gz OKAWNSOVMCARQH-ZETCQYMHSA-N 0 0 196.229 0.603 10 0 ACAERN c1cnnc(CN2CC3(CCO3)C2)c1 1139972705 757896047 /nfs/dbraw/zinc/89/60/47/757896047.db2.gz YDXKKZHBENXRBR-UHFFFAOYSA-N 0 0 191.234 0.451 10 0 ACAERN c1cc(CN2CCO[C@@H]3C[C@@H]32)cnn1 1139986547 757894477 /nfs/dbraw/zinc/89/44/77/757894477.db2.gz OIRKHRFBOFMUDQ-VHSXEESVSA-N 0 0 191.234 0.450 10 0 ACAERN CC1(F)CN(Cc2nccnc2N)C1 1140010870 757896129 /nfs/dbraw/zinc/89/61/29/757896129.db2.gz AEUWPBLHORSBIE-UHFFFAOYSA-N 0 0 196.229 0.603 10 0 ACAERN C[C@H]1COCCN1Cc1ccnnc1 1139980608 757894490 /nfs/dbraw/zinc/89/44/90/757894490.db2.gz UYSKXXKZTQKQFX-VIFPVBQESA-N 0 0 193.250 0.697 10 0 ACAERN c1cc(CN2CCOCC2)cnn1 1139980238 757894522 /nfs/dbraw/zinc/89/45/22/757894522.db2.gz KQLGMLIANABKCH-UHFFFAOYSA-N 0 0 179.223 0.309 10 0 ACAERN COC1(C)CN(Cc2ccnnc2)C1 1139980025 757894655 /nfs/dbraw/zinc/89/46/55/757894655.db2.gz GCIPALPUNDIOPG-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN CCOC1CN(Cc2ccnnc2)C1 1139979892 757894607 /nfs/dbraw/zinc/89/46/07/757894607.db2.gz BQZHNWJVLLMDSY-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN Nc1nccnc1CN1CCC1 1140008034 757894752 /nfs/dbraw/zinc/89/47/52/757894752.db2.gz LGAKOCDAWSINOQ-UHFFFAOYSA-N 0 0 164.212 0.265 10 0 ACAERN CC1(CO)CN(Cc2ccnnc2)C1 1139980427 757894805 /nfs/dbraw/zinc/89/48/05/757894805.db2.gz QFSLPPAEVYCQNN-UHFFFAOYSA-N 0 0 193.250 0.291 10 0 ACAERN CC1CN(Cc2ccnnc2)C1 1139979865 757894819 /nfs/dbraw/zinc/89/48/19/757894819.db2.gz AVCQYGORHMFFHH-UHFFFAOYSA-N 0 0 163.224 0.928 10 0 ACAERN CN(Cc1ccnnc1)C1(C)COC1 1139984156 757894923 /nfs/dbraw/zinc/89/49/23/757894923.db2.gz WZNYAFWUZDWPEN-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN c1cc(CN2C[C@@H]3C[C@H](C2)O3)cnn1 1139984228 757894931 /nfs/dbraw/zinc/89/49/31/757894931.db2.gz YMNTYSUPSFYDDQ-AOOOYVTPSA-N 0 0 191.234 0.450 10 0 ACAERN C[C@@H]1CCN1Cc1nccnc1N 1140008700 757894955 /nfs/dbraw/zinc/89/49/55/757894955.db2.gz UVOUSCVOVPYRAZ-SSDOTTSWSA-N 0 0 178.239 0.653 10 0 ACAERN O=Cc1nc(-c2ncccn2)no1 82583237 573113611 /nfs/dbraw/zinc/11/36/11/573113611.db2.gz LPISDQVTZHSMGQ-UHFFFAOYSA-N 0 0 176.135 0.339 10 0 ACAERN FC1(F)CN(Cc2ccnnc2)C1 1139980055 757895005 /nfs/dbraw/zinc/89/50/05/757895005.db2.gz HGFSXYPVGDKMPA-UHFFFAOYSA-N 0 0 185.177 0.928 10 0 ACAERN COCC1CN(Cc2ccnnc2)C1 1139980534 757895095 /nfs/dbraw/zinc/89/50/95/757895095.db2.gz RTUKWHYVNVXXGF-UHFFFAOYSA-N 0 0 193.250 0.555 10 0 ACAERN CC1(O)CN(Cc2ccnnc2)C1 1139980090 757895100 /nfs/dbraw/zinc/89/51/00/757895100.db2.gz IHNISBHYKXYRCS-UHFFFAOYSA-N 0 0 179.223 0.043 10 0 ACAERN c1cc(CN2CC3(CCO3)C2)cnn1 1139983724 757895121 /nfs/dbraw/zinc/89/51/21/757895121.db2.gz HWQYSXBHQLDKMU-UHFFFAOYSA-N 0 0 191.234 0.451 10 0 ACAERN CN(Cc1cccnn1)C1(C)COC1 1139972612 757895129 /nfs/dbraw/zinc/89/51/29/757895129.db2.gz VXMDBAURLAMBTH-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN c1cnnc(CN2CCO[C@H]3C[C@H]32)c1 1139974013 757895251 /nfs/dbraw/zinc/89/52/51/757895251.db2.gz QRBXLRAWPDQCTF-ZJUUUORDSA-N 0 0 191.234 0.450 10 0 ACAERN c1cc(CN2CCC23COC3)cnn1 1139983279 757895349 /nfs/dbraw/zinc/89/53/49/757895349.db2.gz RGIMGKQKUNFUSQ-UHFFFAOYSA-N 0 0 191.234 0.451 10 0 ACAERN CCN(C)Cc1nccnc1N 1140008704 757895368 /nfs/dbraw/zinc/89/53/68/757895368.db2.gz VBLZRJQMOMMVMI-UHFFFAOYSA-N 0 0 166.228 0.511 10 0 ACAERN O=C1CCN(Cc2ccnnc2)CC1 1139979953 757895387 /nfs/dbraw/zinc/89/53/87/757895387.db2.gz DEXKYBNCRHFBMI-UHFFFAOYSA-N 0 0 191.234 0.642 10 0 ACAERN CN(Cc1nccnc1N)C1CC1 1140008736 757895558 /nfs/dbraw/zinc/89/55/58/757895558.db2.gz WJRWVXGCDIUJJX-UHFFFAOYSA-N 0 0 178.239 0.653 10 0 ACAERN CC1(C)CN(Cc2nccnc2N)C1 1140008962 757895614 /nfs/dbraw/zinc/89/56/14/757895614.db2.gz ZWNURLLWRAIJCZ-UHFFFAOYSA-N 0 0 192.266 0.901 10 0 ACAERN Nc1nccnc1CN1CC(F)C1 1140008448 757895669 /nfs/dbraw/zinc/89/56/69/757895669.db2.gz QFFUJHOYUSCPBG-UHFFFAOYSA-N 0 0 182.202 0.213 10 0 ACAERN COC1CN(Cc2ccnnc2)C1 1139980080 757895672 /nfs/dbraw/zinc/89/56/72/757895672.db2.gz IBVOUGAJOKAMJX-UHFFFAOYSA-N 0 0 179.223 0.307 10 0 ACAERN CC1CN(Cc2nccnc2N)C1 1140008075 757895683 /nfs/dbraw/zinc/89/56/83/757895683.db2.gz LXTSWMJAUJGQGF-UHFFFAOYSA-N 0 0 178.239 0.511 10 0 ACAERN CN(Cc1ccnnc1)C1COC1 1139982803 757895790 /nfs/dbraw/zinc/89/57/90/757895790.db2.gz BRZZJJZVLDKMMM-UHFFFAOYSA-N 0 0 179.223 0.307 10 0 ACAERN CCN(Cc1ccnnc1)C1COC1 1139983889 757895829 /nfs/dbraw/zinc/89/58/29/757895829.db2.gz OZVVKDLOUUXQHS-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN CN(C)Cc1nccnc1N 1140008673 757895911 /nfs/dbraw/zinc/89/59/11/757895911.db2.gz TXFWOXRQPXBDCL-UHFFFAOYSA-N 0 0 152.201 0.120 10 0 ACAERN COCCN(C)Cc1nccnc1N 1140008679 757896055 /nfs/dbraw/zinc/89/60/55/757896055.db2.gz UBSHGGNHUHMUGL-UHFFFAOYSA-N 0 0 196.254 0.137 10 0 ACAERN CN(CCF)Cc1nccnc1N 1140016482 757896174 /nfs/dbraw/zinc/89/61/74/757896174.db2.gz MDLSKVHXJWIAPQ-UHFFFAOYSA-N 0 0 184.218 0.460 10 0 ACAERN c1cc(CN2CCCOCC2)cnn1 1139980817 757896181 /nfs/dbraw/zinc/89/61/81/757896181.db2.gz YQUPWHUYYQWBOV-UHFFFAOYSA-N 0 0 193.250 0.699 10 0 ACAERN c1cc(CN2CC3(COC3)C2)cnn1 1139980309 757896198 /nfs/dbraw/zinc/89/61/98/757896198.db2.gz NOZHTBZQOWWVRW-UHFFFAOYSA-N 0 0 191.234 0.309 10 0 ACAERN Nc1c(N)c(F)c(F)c(N)c1F 142033712 573113644 /nfs/dbraw/zinc/11/36/44/573113644.db2.gz CLFRURBCTPGGIM-UHFFFAOYSA-N 0 0 177.129 0.851 10 0 ACAERN C[C@@H]1CN(Cc2ccnnc2)CCO1 1139981187 757896358 /nfs/dbraw/zinc/89/63/58/757896358.db2.gz CSSARWBRVPEZIJ-SECBINFHSA-N 0 0 193.250 0.697 10 0 ACAERN O[C@@H]1CCN(Cc2cccc(F)n2)C1 1140130927 757897048 /nfs/dbraw/zinc/89/70/48/757897048.db2.gz XZEQRXUHQBNOEN-SECBINFHSA-N 0 0 196.225 0.787 10 0 ACAERN Nc1ccc2c(c1)N[C@H]2O 104644134 573113675 /nfs/dbraw/zinc/11/36/75/573113675.db2.gz USKBZIYGDNAWFP-ZETCQYMHSA-N 0 0 136.154 0.685 10 0 ACAERN CN(Cc1ccncn1)C1(C)COC1 1140348464 757897126 /nfs/dbraw/zinc/89/71/26/757897126.db2.gz XEMGEROVCNUFGC-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN c1cc(CN2CC3(COC3)C2)ncn1 1140346969 757897361 /nfs/dbraw/zinc/89/73/61/757897361.db2.gz TWMGSXVKMUKTBF-UHFFFAOYSA-N 0 0 191.234 0.309 10 0 ACAERN c1cc(CN2C[C@@H]3C[C@H](C2)O3)ncn1 1140347942 757897479 /nfs/dbraw/zinc/89/74/79/757897479.db2.gz CCUSOWJEERTIRB-AOOOYVTPSA-N 0 0 191.234 0.450 10 0 ACAERN FC1CN(Cc2ccncn2)C1 1140347025 757897538 /nfs/dbraw/zinc/89/75/38/757897538.db2.gz VRBRNOMPQYDJHA-UHFFFAOYSA-N 0 0 167.187 0.630 10 0 ACAERN C[C@H]1CC[C@H]1NC(=O)[C@H]1C[C@H]1C(N)=O 1140221466 757897581 /nfs/dbraw/zinc/89/75/81/757897581.db2.gz AWPCYCCNZIAAOL-FKSUSPILSA-N 0 0 196.250 0.023 10 0 ACAERN OCC1CN(Cc2cccc(F)n2)C1 1140133334 757897826 /nfs/dbraw/zinc/89/78/26/757897826.db2.gz FYZYGZFYEPCYEF-UHFFFAOYSA-N 0 0 196.225 0.645 10 0 ACAERN COC1(C)CN(Cc2ccncn2)C1 1140344766 757897926 /nfs/dbraw/zinc/89/79/26/757897926.db2.gz DIBPEQIBUKZKOQ-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN C[C@@H]1CN(Cc2ccncn2)CCO1 1140345887 757897941 /nfs/dbraw/zinc/89/79/41/757897941.db2.gz MRKLTASZUFKVBU-SECBINFHSA-N 0 0 193.250 0.697 10 0 ACAERN CN(Cc1ccncn1)C1COC1 1140347299 757897969 /nfs/dbraw/zinc/89/79/69/757897969.db2.gz CXKNCJYYCBTPGD-UHFFFAOYSA-N 0 0 179.223 0.307 10 0 ACAERN COCC1CN(Cc2ccncn2)C1 1140346565 757897979 /nfs/dbraw/zinc/89/79/79/757897979.db2.gz SGEMTSDIBJNKCP-UHFFFAOYSA-N 0 0 193.250 0.555 10 0 ACAERN c1cc(CN2CCO[C@H]3C[C@H]32)ncn1 1140350335 757898010 /nfs/dbraw/zinc/89/80/10/757898010.db2.gz LZYMWMBMOOBGSR-ZJUUUORDSA-N 0 0 191.234 0.450 10 0 ACAERN C[C@@H]1CC[C@H]1NC(=O)[C@H]1C[C@H]1C(N)=O 1140221468 757898579 /nfs/dbraw/zinc/89/85/79/757898579.db2.gz AWPCYCCNZIAAOL-OOJXKGFFSA-N 0 0 196.250 0.023 10 0 ACAERN CC1(CO)CN(Cc2ccncn2)C1 1140346955 757898598 /nfs/dbraw/zinc/89/85/98/757898598.db2.gz SXZOHYYIYXOLJP-UHFFFAOYSA-N 0 0 193.250 0.291 10 0 ACAERN c1cc(CN2CCC23COC3)ncn1 1140347389 757898640 /nfs/dbraw/zinc/89/86/40/757898640.db2.gz HJPKTCVGCXQRBD-UHFFFAOYSA-N 0 0 191.234 0.451 10 0 ACAERN FC1(F)CN(Cc2ccncn2)C1 1140347169 757898699 /nfs/dbraw/zinc/89/86/99/757898699.db2.gz YUYJNRKJLZBFON-UHFFFAOYSA-N 0 0 185.177 0.928 10 0 ACAERN O=C(Cc1ccon1)N1CCCOC1 1140411321 757898800 /nfs/dbraw/zinc/89/88/00/757898800.db2.gz YWECKRUYENKOCL-UHFFFAOYSA-N 0 0 196.206 0.424 10 0 ACAERN CN(CCF)Cc1ccncn1 1140349677 757898955 /nfs/dbraw/zinc/89/89/55/757898955.db2.gz GYXQSGVLWXHUEY-UHFFFAOYSA-N 0 0 169.203 0.878 10 0 ACAERN F[C@H]1CN(Cc2ccncn2)C[C@H]1F 1140344757 757899171 /nfs/dbraw/zinc/89/91/71/757899171.db2.gz DHXVUIHMQVXNHS-DTORHVGOSA-N 0 0 199.204 0.968 10 0 ACAERN CC1(O)CN(Cc2cccc(F)n2)C1 1140130483 757899208 /nfs/dbraw/zinc/89/92/08/757899208.db2.gz OUEBTPHSECQWDT-UHFFFAOYSA-N 0 0 196.225 0.787 10 0 ACAERN c1cc(CN2CCO[C@@H]3C[C@@H]32)ncn1 1140350334 757899548 /nfs/dbraw/zinc/89/95/48/757899548.db2.gz LZYMWMBMOOBGSR-VHSXEESVSA-N 0 0 191.234 0.450 10 0 ACAERN Cc1cccc(-c2noc(CO)n2)n1 82583389 573113960 /nfs/dbraw/zinc/11/39/60/573113960.db2.gz NNOMHTNNDKKRLK-UHFFFAOYSA-N 0 0 191.190 0.932 10 0 ACAERN CNC(=O)COC(=O)C[C@@H]1C[C@@H]1C 308266487 573117685 /nfs/dbraw/zinc/11/76/85/573117685.db2.gz PVZZOPWMABHETA-BQBZGAKWSA-N 0 0 185.223 0.322 10 0 ACAERN C[C@@H]1CC[C@@H]1NC(=O)[C@H]1C[C@H]1C(N)=O 1140221467 757899800 /nfs/dbraw/zinc/89/98/00/757899800.db2.gz AWPCYCCNZIAAOL-NGJRWZKOSA-N 0 0 196.250 0.023 10 0 ACAERN c1cc(CN2CC3(CCO3)C2)ncn1 1140348481 757899940 /nfs/dbraw/zinc/89/99/40/757899940.db2.gz XSZMZYBPBJBIGM-UHFFFAOYSA-N 0 0 191.234 0.451 10 0 ACAERN OC1CN(Cc2cccc(F)n2)C1 1140130539 757899978 /nfs/dbraw/zinc/89/99/78/757899978.db2.gz QHIJSFMBULXJCC-UHFFFAOYSA-N 0 0 182.198 0.397 10 0 ACAERN c1cc(CN2CCC2)ncn1 1140342522 757900138 /nfs/dbraw/zinc/90/01/38/757900138.db2.gz NKFALXPPRWDQSY-UHFFFAOYSA-N 0 0 149.197 0.682 10 0 ACAERN COCC(=O)NC[C@@H]1C[C@@H]1C1CC1 308266459 573117707 /nfs/dbraw/zinc/11/77/07/573117707.db2.gz PVNBLQRMTVSRCO-DTWKUNHWSA-N 0 0 183.251 0.795 10 0 ACAERN CCOC1CN(Cc2ccncn2)C1 1140346159 757900390 /nfs/dbraw/zinc/90/03/90/757900390.db2.gz QDVNNDWJNVZUDF-UHFFFAOYSA-N 0 0 193.250 0.697 10 0 ACAERN OCC[C@H]1CO[C@@H](Cc2ccco2)O1 258529188 573117713 /nfs/dbraw/zinc/11/77/13/573117713.db2.gz GYAIWDOLFWFKKM-VHSXEESVSA-N 0 0 198.218 0.946 10 0 ACAERN F[C@@H]1CN(Cc2ccncn2)C[C@H]1F 1140344760 757900434 /nfs/dbraw/zinc/90/04/34/757900434.db2.gz DHXVUIHMQVXNHS-RKDXNWHRSA-N 0 0 199.204 0.968 10 0 ACAERN CC1CN(Cc2ccncn2)C1 1140346526 757900539 /nfs/dbraw/zinc/90/05/39/757900539.db2.gz RMLOBEKNNRDCOG-UHFFFAOYSA-N 0 0 163.224 0.928 10 0 ACAERN C[C@@H](CCO)CNC(=O)N(C)C 85696661 573117744 /nfs/dbraw/zinc/11/77/44/573117744.db2.gz RLQQAPWMZOROEA-ZETCQYMHSA-N 0 0 174.244 0.276 10 0 ACAERN C[C@@H]1CCCN1c1cncc(CO)n1 85695208 573117747 /nfs/dbraw/zinc/11/77/47/573117747.db2.gz FJYGQRSIRLDJCH-MRVPVSSYSA-N 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573146815 /nfs/dbraw/zinc/14/68/15/573146815.db2.gz YLQOZMQSZWIXJW-UHFFFAOYSA-N 0 0 155.161 0.485 10 0 ACAERN COc1ccc([C@@H](O)CO)cn1 114994753 573146878 /nfs/dbraw/zinc/14/68/78/573146878.db2.gz KSFMMZOUBVQHDM-ZETCQYMHSA-N 0 0 169.180 0.116 10 0 ACAERN CCC1(CC)N[C@H](C(=O)OC)CO1 215530099 573146901 /nfs/dbraw/zinc/14/69/01/573146901.db2.gz XJGBDIJNAVFRAY-ZETCQYMHSA-N 0 0 187.239 0.664 10 0 ACAERN CC(C)(CO)CC1CS(=O)(=O)C1 642827971 573125559 /nfs/dbraw/zinc/12/55/59/573125559.db2.gz MXUACFGRCBVHPG-UHFFFAOYSA-N 0 0 192.280 0.440 10 0 ACAERN CONC(=O)NC[C@H](C)C[C@H](C)O 308504517 573148116 /nfs/dbraw/zinc/14/81/16/573148116.db2.gz YNQONUSSIZXZPK-RQJHMYQMSA-N 0 0 190.243 0.254 10 0 ACAERN Cn1nc(C2CCOCC2)cc1CO 259342826 573148120 /nfs/dbraw/zinc/14/81/20/573148120.db2.gz TYKLJYDHSGXONH-UHFFFAOYSA-N 0 0 196.250 0.806 10 0 ACAERN CC(=O)[C@H]1CCCCN1[C@H](C)C(N)=O 82645162 573148157 /nfs/dbraw/zinc/14/81/57/573148157.db2.gz XXIUTUOPNOXGTN-VXNVDRBHSA-N 0 0 198.266 0.304 10 0 ACAERN 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WOJKIGWOGWKEAZ-MNOVXSKESA-N 0 0 199.294 0.868 10 0 ACAERN C[C@@]1(CC(=O)[O-])CCC[C@H]1[NH3+] 258541501 573148261 /nfs/dbraw/zinc/14/82/61/573148261.db2.gz OMFOELVFGWFNHD-SVRRBLITSA-N 0 0 157.213 0.979 10 0 ACAERN Cc1ccc2c(n1)N(C)C(=O)CO2 259342902 573148272 /nfs/dbraw/zinc/14/82/72/573148272.db2.gz YDTHKDJYPJRDEY-UHFFFAOYSA-N 0 0 178.191 0.745 10 0 ACAERN CCN(C(=O)NOC)[C@@H]1CCOC1 308504812 573148276 /nfs/dbraw/zinc/14/82/76/573148276.db2.gz YPFQYPCEQRIXIE-SSDOTTSWSA-N 0 0 188.227 0.368 10 0 ACAERN CCc1c(C)cc(O)n(CCO)c1=O 238290623 573148298 /nfs/dbraw/zinc/14/82/98/573148298.db2.gz ZLHOQYQONRIICI-UHFFFAOYSA-N 0 0 197.234 0.417 10 0 ACAERN CC[C@@H]1OC[C@@H](C(=O)OC)C1=O 238290915 573148310 /nfs/dbraw/zinc/14/83/10/573148310.db2.gz UWGINPYSAQZTCD-RITPCOANSA-N 0 0 172.180 0.154 10 0 ACAERN CCCC(=N)NC#N 82664229 573148322 /nfs/dbraw/zinc/14/83/22/573148322.db2.gz OJWSKUSDRDBIAY-UHFFFAOYSA-N 0 0 111.148 0.834 10 0 ACAERN COCC(=O)OCC1(O)CCCC1 308504953 573148326 /nfs/dbraw/zinc/14/83/26/573148326.db2.gz YTLVARAGDZEWPG-UHFFFAOYSA-N 0 0 188.223 0.481 10 0 ACAERN CC[C@](C)(O)C(=O)[C@H](C)OC 238290128 573148343 /nfs/dbraw/zinc/14/83/43/573148343.db2.gz KFIMOYZVZBGDSJ-XPUUQOCRSA-N 0 0 160.213 0.751 10 0 ACAERN Cc1nc2nc(N(C)C)ncc2[nH]1 238291045 573148356 /nfs/dbraw/zinc/14/83/56/573148356.db2.gz BVLSPTMBAOMVCL-UHFFFAOYSA-N 0 0 177.211 0.727 10 0 ACAERN C[C@H]1[C@@H](O)CCN1C(=O)C1CC=CC1 1140863243 757936839 /nfs/dbraw/zinc/93/68/39/757936839.db2.gz DZFOEOXQOPVDMG-WPRPVWTQSA-N 0 0 195.262 0.934 10 0 ACAERN CCCC(=O)COC(=O)CCOC 308288785 573148378 /nfs/dbraw/zinc/14/83/78/573148378.db2.gz FUQVXKSRNMMQIK-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccnc(F)c1 104666086 573148396 /nfs/dbraw/zinc/14/83/96/573148396.db2.gz UHAGJUITLDSRQW-LURJTMIESA-N 0 0 170.143 0.305 10 0 ACAERN CC[C@@H]1OC[C@H](C(=O)OC)C1=O 238290986 573148411 /nfs/dbraw/zinc/14/84/11/573148411.db2.gz UWGINPYSAQZTCD-WDSKDSINSA-N 0 0 172.180 0.154 10 0 ACAERN CCOC[C@H]1CNC(=O)C1 238292675 573150459 /nfs/dbraw/zinc/15/04/59/573150459.db2.gz GVYSQKKDZROOTP-ZCFIWIBFSA-N 0 0 143.186 0.159 10 0 ACAERN CC(C)c1cc(N)nnc1N 258540801 573150599 /nfs/dbraw/zinc/15/05/99/573150599.db2.gz IDMQKRBSHKIQIO-UHFFFAOYSA-N 0 0 152.201 0.764 10 0 ACAERN CCC(=O)[C@H]1CN(C)CCO1 85792570 573152561 /nfs/dbraw/zinc/15/25/61/573152561.db2.gz VEEVRRVTAMZSLH-MRVPVSSYSA-N 0 0 157.213 0.296 10 0 ACAERN CC[C@H](CO)NC(=O)C1(F)CCC1 308283876 573152582 /nfs/dbraw/zinc/15/25/82/573152582.db2.gz ZJLHJAUDLSYXOG-SSDOTTSWSA-N 0 0 189.230 0.766 10 0 ACAERN CN(C)c1nc(N)nc(C(C)(C)C)n1 82664997 573152590 /nfs/dbraw/zinc/15/25/90/573152590.db2.gz GRBDLLIXGIAWLE-UHFFFAOYSA-N 0 0 195.270 0.817 10 0 ACAERN CC[C@@H]1O[C@H]1C(=O)[C@@H]1OC1(C)C 238292368 573152591 /nfs/dbraw/zinc/15/25/91/573152591.db2.gz XAYLZBSQTZXLGD-ARDNSNSESA-N 0 0 170.208 0.910 10 0 ACAERN Cc1nccnc1CN1CCC1 1140935473 757939653 /nfs/dbraw/zinc/93/96/53/757939653.db2.gz SFXXMOQFNSELPY-UHFFFAOYSA-N 0 0 163.224 0.991 10 0 ACAERN CN(C)c1nn2cnnc2c(=S)[nH]1 238291840 573152610 /nfs/dbraw/zinc/15/26/10/573152610.db2.gz STJBWQCQCRDVBG-UHFFFAOYSA-N 0 0 196.239 0.248 10 0 ACAERN CCc1nc(N)nc(N2CCCC2)n1 82664671 573152627 /nfs/dbraw/zinc/15/26/27/573152627.db2.gz OTIJVHQHTCWJFR-UHFFFAOYSA-N 0 0 193.254 0.616 10 0 ACAERN C[NH2+][C@@H](c1ccccc1)[C@H](N)C(=O)[O-] 259346657 573152629 /nfs/dbraw/zinc/15/26/29/573152629.db2.gz KMVDTIWMTMVGGS-IUCAKERBSA-N 0 0 194.234 0.359 10 0 ACAERN CC(=O)CN(C)Cc1csnn1 1140992582 757940920 /nfs/dbraw/zinc/94/09/20/757940920.db2.gz LIDYYMZCXMXWFQ-UHFFFAOYSA-N 0 0 185.252 0.559 10 0 ACAERN CC1(CO)CN(Cc2csnn2)C1 1140992515 757941479 /nfs/dbraw/zinc/94/14/79/757941479.db2.gz HJFBJMHNOMAGTB-UHFFFAOYSA-N 0 0 199.279 0.352 10 0 ACAERN CN1CCO[C@@H]([C@@H](O)C(C)(C)C)C1 85793663 573153867 /nfs/dbraw/zinc/15/38/67/573153867.db2.gz VBJROCBJEXPXKU-RKDXNWHRSA-N 0 0 187.283 0.724 10 0 ACAERN Cc1nccnc1CN1CCCO1 1140935045 757945051 /nfs/dbraw/zinc/94/50/51/757945051.db2.gz KYCOPYCNECYXLY-UHFFFAOYSA-N 0 0 179.223 0.922 10 0 ACAERN CCO[C@H](O)[C@@]1(Cl)CCOC1=O 238291549 573153894 /nfs/dbraw/zinc/15/38/94/573153894.db2.gz JRPXPAUKKQJTSI-FSPLSTOPSA-N 0 0 194.614 0.266 10 0 ACAERN CC(=O)[C@H](N)c1ccncc1N 104666723 573153897 /nfs/dbraw/zinc/15/38/97/573153897.db2.gz HHMPTXOSFKJOSH-QMMMGPOBSA-N 0 0 165.196 0.253 10 0 ACAERN Cc1nccnc1CN(C)C1COC1 1140937616 757945783 /nfs/dbraw/zinc/94/57/83/757945783.db2.gz QJZVQDBQFDKURN-UHFFFAOYSA-N 0 0 193.250 0.616 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1nccc2[nH]ccc12 89220644 573148102 /nfs/dbraw/zinc/14/81/02/573148102.db2.gz RTHFTECWDIWDKW-SSDOTTSWSA-N 0 0 191.190 0.647 10 0 ACAERN CN(C)c1nc2cc[nH]c2c(=O)[nH]1 238290298 573148104 /nfs/dbraw/zinc/14/81/04/573148104.db2.gz HCIAIRPEZBRESR-UHFFFAOYSA-N 0 0 178.195 0.317 10 0 ACAERN CC(=O)[C@H](N)c1cccc(C=O)n1 104669557 573156998 /nfs/dbraw/zinc/15/69/98/573156998.db2.gz UESSCTORECDXLO-VIFPVBQESA-N 0 0 178.191 0.483 10 0 ACAERN O[C@H]([C@H]1CCCOC1)[C@@H]1CCOC1 82678404 573157008 /nfs/dbraw/zinc/15/70/08/573157008.db2.gz JXLZTRIAFPRMMX-IVZWLZJFSA-N 0 0 186.251 0.810 10 0 ACAERN CCn1cc([C@H](O)[C@@H]2CCOC2)cn1 82677281 573157043 /nfs/dbraw/zinc/15/70/43/573157043.db2.gz XBYDRIMROLUHNK-PSASIEDQSA-N 0 0 196.250 0.973 10 0 ACAERN [NH3+]CC[C@H]1CCCN1C(=O)[O-] 89223426 573157050 /nfs/dbraw/zinc/15/70/50/573157050.db2.gz KZDLERILEHMKCX-ZCFIWIBFSA-N 0 0 158.201 0.478 10 0 ACAERN O=C1CCN(Cc2ncco2)C1 1141007720 757948085 /nfs/dbraw/zinc/94/80/85/757948085.db2.gz YEOZZOKPKQZVMX-UHFFFAOYSA-N 0 0 166.180 0.449 10 0 ACAERN CNOC[C@@H]1CCCOC1 258542126 573157097 /nfs/dbraw/zinc/15/70/97/573157097.db2.gz OOSXUSGXWAENCF-SSDOTTSWSA-N 0 0 145.202 0.564 10 0 ACAERN O=Cc1ncc2c(n1)COC2 258554445 573157179 /nfs/dbraw/zinc/15/71/79/573157179.db2.gz PSIOEJLCAKLQRK-UHFFFAOYSA-N 0 0 150.137 0.319 10 0 ACAERN CCn1cc([C@@H](O)[C@@H]2CCOC2)cn1 82677283 573157180 /nfs/dbraw/zinc/15/71/80/573157180.db2.gz XBYDRIMROLUHNK-SCZZXKLOSA-N 0 0 196.250 0.973 10 0 ACAERN COC(=O)[C@]1(CC(C)C)CC(=O)N1 215531462 573157181 /nfs/dbraw/zinc/15/71/81/573157181.db2.gz HLONFMGEDHFNCL-VIFPVBQESA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)(C)CN1NCCC1=O 258543828 573157190 /nfs/dbraw/zinc/15/71/90/573157190.db2.gz OPULMINVAWPODV-UHFFFAOYSA-N 0 0 156.229 0.769 10 0 ACAERN C[C@@H](CF)NC(=O)[C@H](O)C(C)(C)C 308283635 573157192 /nfs/dbraw/zinc/15/71/92/573157192.db2.gz XYDYOEFFXAFLHZ-BQBZGAKWSA-N 0 0 191.246 0.868 10 0 ACAERN CO[C@@H](C)CCNc1cnc(N)cn1 308506839 573157198 /nfs/dbraw/zinc/15/71/98/573157198.db2.gz FZAIJZPLRBCCTG-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN Cc1nn2c(c1C=O)N(C)CCC2 238294486 573157202 /nfs/dbraw/zinc/15/72/02/573157202.db2.gz DIQLSQBRQNVNHR-UHFFFAOYSA-N 0 0 179.223 0.844 10 0 ACAERN CC[C@@H]1S[C@@H](CC)C(=O)NC1=O 238293816 573157213 /nfs/dbraw/zinc/15/72/13/573157213.db2.gz GZGXHQYEXDRXRL-WDSKDSINSA-N 0 0 187.264 0.933 10 0 ACAERN CC[N@@H+]1CC2CC(C2)[C@@H]1C(=O)[O-] 258543922 573157223 /nfs/dbraw/zinc/15/72/23/573157223.db2.gz OSQWKBXIDVKSIB-KAVNDROISA-N 0 0 169.224 0.801 10 0 ACAERN COc1cccnc1[C@@H](N)C(C)=O 104669523 573157246 /nfs/dbraw/zinc/15/72/46/573157246.db2.gz IAQGKXDFFAIZRF-QMMMGPOBSA-N 0 0 180.207 0.679 10 0 ACAERN CCc1onc2nc(C)[nH]c(=O)c12 238294469 573157251 /nfs/dbraw/zinc/15/72/51/573157251.db2.gz SFGGMNQJLUOMME-UHFFFAOYSA-N 0 0 179.179 0.782 10 0 ACAERN CC(F)(F)CN1CCOCC1 225551598 573158573 /nfs/dbraw/zinc/15/85/73/573158573.db2.gz DNLVQDJDCKRXNP-UHFFFAOYSA-N 0 0 165.183 0.974 10 0 ACAERN CCO[C@H]1CCC[C@@H](O)[C@@H]1O 238294481 573158574 /nfs/dbraw/zinc/15/85/74/573158574.db2.gz NMMNNOYPTLMFOZ-CSMHCCOUSA-N 0 0 160.213 0.297 10 0 ACAERN Cc1nc(CN(C)C)ncc1[C@H](C)O 85801953 573160010 /nfs/dbraw/zinc/16/00/10/573160010.db2.gz FKVFFGSHFYSYHA-QMMMGPOBSA-N 0 0 195.266 0.900 10 0 ACAERN Cn1cc(C[C@H](O)[C@H]2CCOC2)cn1 82677400 573160012 /nfs/dbraw/zinc/16/00/12/573160012.db2.gz LSICWYJOUBTEFP-UWVGGRQHSA-N 0 0 196.250 0.360 10 0 ACAERN CC(F)(F)C1(N)COC1 258560224 573160041 /nfs/dbraw/zinc/16/00/41/573160041.db2.gz QNEFQSXHZCQBFG-UHFFFAOYSA-N 0 0 137.129 0.369 10 0 ACAERN CNc1nc(CN(C)C)ns1 85803529 573160055 /nfs/dbraw/zinc/16/00/55/573160055.db2.gz VVONJDALWWZHHW-UHFFFAOYSA-N 0 0 172.257 0.641 10 0 ACAERN CN(Cc1csnn1)C1(C)COC1 1140996944 757955767 /nfs/dbraw/zinc/95/57/67/757955767.db2.gz LXKPJNVABPDVGE-UHFFFAOYSA-N 0 0 199.279 0.759 10 0 ACAERN O=C([O-])C[C@@H](F)[C@H]1CCC[NH2+]C1 257954641 573160079 /nfs/dbraw/zinc/16/00/79/573160079.db2.gz WPGFWCTVAKRCTC-NKWVEPMBSA-N 0 0 175.203 0.799 10 0 ACAERN c1snnc1CN1C[C@@H]2C[C@H](C1)O2 1140997085 757957201 /nfs/dbraw/zinc/95/72/01/757957201.db2.gz WFGIJTNVNOAVOC-OCAPTIKFSA-N 0 0 197.263 0.511 10 0 ACAERN Cn1cc([C@H](O)c2cncnc2)cn1 82676327 573160119 /nfs/dbraw/zinc/16/01/19/573160119.db2.gz JWTALSWMZQSQDB-SECBINFHSA-N 0 0 190.206 0.292 10 0 ACAERN C[C@@H](C1CC1)[C@@H](NN)c1cnn(C)c1 128905823 573162769 /nfs/dbraw/zinc/16/27/69/573162769.db2.gz XWQAJLOXNVYOMV-OIBJUYFYSA-N 0 0 194.282 0.971 10 0 ACAERN CC[C@H]1C(=O)N[C@@H]1[C@@H](C)CO 238296458 573162786 /nfs/dbraw/zinc/16/27/86/573162786.db2.gz WYIXGAGXBZAZIL-RRKCRQDMSA-N 0 0 157.213 0.139 10 0 ACAERN CC[C@H](O)C(=O)N[C@@H](C)[C@@H](C)OC 308284876 573162788 /nfs/dbraw/zinc/16/27/88/573162788.db2.gz BJDOCXFODGNRPB-RNJXMRFFSA-N 0 0 189.255 0.297 10 0 ACAERN CC(C)C[C@H]1NC(=O)C[C@@H]1CO 215089046 573162795 /nfs/dbraw/zinc/16/27/95/573162795.db2.gz GSSGYMGMHNIXCD-HTQZYQBOSA-N 0 0 171.240 0.530 10 0 ACAERN COc1cncc([C@H](N)C(C)=O)c1 104672703 573162796 /nfs/dbraw/zinc/16/27/96/573162796.db2.gz JSKJYVBZELGZAD-SECBINFHSA-N 0 0 180.207 0.679 10 0 ACAERN CC/C=C\C(=O)O[C@H]1CNC(=O)C1 308284766 573162800 /nfs/dbraw/zinc/16/28/00/573162800.db2.gz BEJYPWWBRXPGDK-KFOINNEUSA-N 0 0 183.207 0.384 10 0 ACAERN CC(=O)[C@@H](N)c1cncc(F)c1 104673482 573162814 /nfs/dbraw/zinc/16/28/14/573162814.db2.gz XCVPSQODAGPKDK-MRVPVSSYSA-N 0 0 168.171 0.810 10 0 ACAERN OCc1nnc2cc(Cl)ccn12 257954656 573162825 /nfs/dbraw/zinc/16/28/25/573162825.db2.gz WQTYDRHRUYPZDF-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN 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CCN1CCC[C@@H]1c1nc(CO)no1 257963000 573186663 /nfs/dbraw/zinc/18/66/63/573186663.db2.gz JMVMSIQVILPZPC-SSDOTTSWSA-N 0 0 197.238 0.719 10 0 ACAERN CC(=O)CCC(=O)N[C@H]1C[C@@](C)(O)C1 1142509822 757999016 /nfs/dbraw/zinc/99/90/16/757999016.db2.gz MSDIIJXOEYVZKO-WAAGHKOSSA-N 0 0 199.250 0.385 10 0 ACAERN COC(=O)[C@@H](F)[C@H]1CCOC1 258572368 573186691 /nfs/dbraw/zinc/18/66/91/573186691.db2.gz RSHDOWAUKJSHAZ-WDSKDSINSA-N 0 0 162.160 0.534 10 0 ACAERN NCC(=O)c1ccc2c(c1O)OCO2 257962602 573186700 /nfs/dbraw/zinc/18/67/00/573186700.db2.gz BYCJQEVWENOUOY-UHFFFAOYSA-N 0 0 195.174 0.262 10 0 ACAERN CNN(C)Cc1cccc(O)c1 238306481 573186717 /nfs/dbraw/zinc/18/67/17/573186717.db2.gz CBXYDVBNMNUCLP-UHFFFAOYSA-N 0 0 166.224 0.958 10 0 ACAERN Cc1ccc([C@@](C)([NH3+])C(=O)[O-])c(N)c1 104684514 573186731 /nfs/dbraw/zinc/18/67/31/573186731.db2.gz BHXZJCGBXCUPTI-SNVBAGLBSA-N 0 0 194.234 0.836 10 0 ACAERN COC(=O)[C@@H]1SC=C[C@H]1O 142170974 573186766 /nfs/dbraw/zinc/18/67/66/573186766.db2.gz WNWOJBBKHPIDFP-RFZPGFLSSA-N 0 0 160.194 0.149 10 0 ACAERN C[NH2+][C@H](O)c1ccc(OC)cc1OC 259362114 573186768 /nfs/dbraw/zinc/18/67/68/573186768.db2.gz LCKAMSIKWKQETD-SNVBAGLBSA-N 0 0 197.234 0.914 10 0 ACAERN C1CC2(C1)OCCO2 115383689 573186783 /nfs/dbraw/zinc/18/67/83/573186783.db2.gz ZHHDVIFQQNCJIO-UHFFFAOYSA-N 0 0 114.144 0.913 10 0 ACAERN c1ccc2c(c1)OC21NCCN1 142164949 573186789 /nfs/dbraw/zinc/18/67/89/573186789.db2.gz OMFUYFNNCZMFJM-UHFFFAOYSA-N 0 0 162.192 0.382 10 0 ACAERN COC(=O)[C@H](F)[C@H]1CCOC1 258572358 573186839 /nfs/dbraw/zinc/18/68/39/573186839.db2.gz RSHDOWAUKJSHAZ-NTSWFWBYSA-N 0 0 162.160 0.534 10 0 ACAERN CCO[C@]1(C(N)=O)CCC=CO1 238306259 573186861 /nfs/dbraw/zinc/18/68/61/573186861.db2.gz TZQKGKKCQKJCMQ-MRVPVSSYSA-N 0 0 171.196 0.529 10 0 ACAERN CN(C)C(=O)NC(=O)c1cnsc1 238306313 573186912 /nfs/dbraw/zinc/18/69/12/573186912.db2.gz MDOQRWQUBYDLDO-UHFFFAOYSA-N 0 0 199.235 0.555 10 0 ACAERN Cc1nn([C@@H](C[NH3+])C(=O)[O-])c(C)c1C 82775834 573186931 /nfs/dbraw/zinc/18/69/31/573186931.db2.gz UAHNENKHZCCKGQ-QMMMGPOBSA-N 0 0 197.238 0.393 10 0 ACAERN Nc1cc(C(=O)[O-])c([C@@H]2CC[NH2+]2)cn1 104682709 573186953 /nfs/dbraw/zinc/18/69/53/573186953.db2.gz GTNIACQMOWKVPI-ZETCQYMHSA-N 0 0 193.206 0.396 10 0 ACAERN CCON[C@@H]1CCN(C2CC2)C1=O 308298317 573187009 /nfs/dbraw/zinc/18/70/09/573187009.db2.gz JCXZTBDHJOAPQS-MRVPVSSYSA-N 0 0 184.239 0.291 10 0 ACAERN C/C=C/C(=O)NCC[C@@H](C)O 82776880 573187014 /nfs/dbraw/zinc/18/70/14/573187014.db2.gz NSOIRWIFRKDZTQ-KGGZQZJCSA-N 0 0 157.213 0.450 10 0 ACAERN CC[C@]1(C)NC(=O)N(C)C(=O)N1C 238306118 573187028 /nfs/dbraw/zinc/18/70/28/573187028.db2.gz DAMJXJXZIFQEPT-MRVPVSSYSA-N 0 0 185.227 0.819 10 0 ACAERN CCCNC(=O)N[C@@H](C)[C@@H](C)CO 125837792 573187036 /nfs/dbraw/zinc/18/70/36/573187036.db2.gz IMPVMZMVPSYROI-YUMQZZPRSA-N 0 0 188.271 0.713 10 0 ACAERN COC(=O)C/C=C/CCO 90196854 573187040 /nfs/dbraw/zinc/18/70/40/573187040.db2.gz GNRFEPGUEOTWOW-NSCUHMNNSA-N 0 0 144.170 0.488 10 0 ACAERN COCC(=O)CN1CCC[C@@H](F)C1 689838626 573187053 /nfs/dbraw/zinc/18/70/53/573187053.db2.gz ZGLRWOPUKZRNPS-MRVPVSSYSA-N 0 0 189.230 0.636 10 0 ACAERN CCO[C@]1(C)SCCO[C@H]1O 238306673 573187056 /nfs/dbraw/zinc/18/70/56/573187056.db2.gz HCWUTKKKYHKVTK-RNFRBKRXSA-N 0 0 178.253 0.821 10 0 ACAERN Cc1nc(C(=O)[O-])sc1C[NH3+] 259602483 573187090 /nfs/dbraw/zinc/18/70/90/573187090.db2.gz DDQUZUHYTAFFQW-UHFFFAOYSA-N 0 0 172.209 0.608 10 0 ACAERN c1ccc2c(c1)OC21NCCCN1 142159874 573187092 /nfs/dbraw/zinc/18/70/92/573187092.db2.gz CHZGDXSTZZVOEE-UHFFFAOYSA-N 0 0 176.219 0.772 10 0 ACAERN O=C([O-])[C@H](O)C[NH2+][C@@H]1[C@H]2CCCC[C@H]21 308515030 573187101 /nfs/dbraw/zinc/18/71/01/573187101.db2.gz MIVNHYXNHWAKBL-XAVMHZPKSA-N 0 0 199.250 0.210 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]([C@H]2CCCCO2)C[NH2+]1 258238240 573188957 /nfs/dbraw/zinc/18/89/57/573188957.db2.gz PXQWXASCMLPIJN-HRDYMLBCSA-N 0 0 199.250 0.618 10 0 ACAERN CCN1CCC[C@H]1c1nc(CO)no1 257963003 573188963 /nfs/dbraw/zinc/18/89/63/573188963.db2.gz JMVMSIQVILPZPC-ZETCQYMHSA-N 0 0 197.238 0.719 10 0 ACAERN COCCOCCO[C@H](C)C(C)=O 125847599 573188982 /nfs/dbraw/zinc/18/89/82/573188982.db2.gz VJCZQUHJYMUWJQ-SECBINFHSA-N 0 0 190.239 0.644 10 0 ACAERN O=C(NC[C@@H](O)CF)C1CC(F)C1 1142581151 758011471 /nfs/dbraw/zinc/01/14/71/758011471.db2.gz UWCNIICJEPEPND-AHXFUIDQSA-N 0 0 193.193 0.181 10 0 ACAERN COC(=O)CNC(=O)C1CC(F)C1 1142579143 758011555 /nfs/dbraw/zinc/01/15/55/758011555.db2.gz BKZCAFHCTKIWTE-UHFFFAOYSA-N 0 0 189.186 0.024 10 0 ACAERN O=C(NC[C@H](O)CF)C1CC(F)C1 1142581152 758013462 /nfs/dbraw/zinc/01/34/62/758013462.db2.gz UWCNIICJEPEPND-KPGICGJXSA-N 0 0 193.193 0.181 10 0 ACAERN O=C(NCc1cn[nH]c1)C1CC(F)C1 1142579871 758013541 /nfs/dbraw/zinc/01/35/41/758013541.db2.gz RUNMRVRAHZVPAC-UHFFFAOYSA-N 0 0 197.213 0.774 10 0 ACAERN CN1C(=O)CC[C@H]2CCNC(=O)C[C@H]21 238300346 573189070 /nfs/dbraw/zinc/18/90/70/573189070.db2.gz RPLDXQNNYQSTCT-JGVFFNPUSA-N 0 0 196.250 0.133 10 0 ACAERN CC1([NH2+]Cc2c[nH]nc2C(=O)[O-])CC1 308513540 573189076 /nfs/dbraw/zinc/18/90/76/573189076.db2.gz DBRPGPMCDNLKFZ-UHFFFAOYSA-N 0 0 195.222 0.750 10 0 ACAERN O=C(NCc1cn[nH]n1)C1CC(F)C1 1142580330 758014429 /nfs/dbraw/zinc/01/44/29/758014429.db2.gz LCTRDOTTYSVHHZ-UHFFFAOYSA-N 0 0 198.201 0.169 10 0 ACAERN CCNC=CC(=O)N(C)C 104688638 573189089 /nfs/dbraw/zinc/18/90/89/573189089.db2.gz PHHBZVHVOATDTP-WAYWQWQTSA-N 0 0 142.202 0.198 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]([C@@H]2CCCCO2)C[NH2+]1 258238241 573189097 /nfs/dbraw/zinc/18/90/97/573189097.db2.gz PXQWXASCMLPIJN-VGMNWLOBSA-N 0 0 199.250 0.618 10 0 ACAERN CNC1=CCN(NC)C=C1 104690656 573189105 /nfs/dbraw/zinc/18/91/05/573189105.db2.gz BWZHKRSSCFRVIE-UHFFFAOYSA-N 0 0 139.202 0.053 10 0 ACAERN CC[C@@]1(C(N)=O)CC[C@@H](C)O1 238306557 573189125 /nfs/dbraw/zinc/18/91/25/573189125.db2.gz BQTJFVNHTHATPV-SVRRBLITSA-N 0 0 157.213 0.819 10 0 ACAERN O=C(NCc1cc[nH]n1)C1CC(F)C1 1142579199 758015344 /nfs/dbraw/zinc/01/53/44/758015344.db2.gz DZTWQMSZSSUCRZ-UHFFFAOYSA-N 0 0 197.213 0.774 10 0 ACAERN CC(=O)CN(C)C(=O)C1CC(F)C1 1142571386 758015516 /nfs/dbraw/zinc/01/55/16/758015516.db2.gz OKSUXNVMKQVBKC-UHFFFAOYSA-N 0 0 187.214 0.782 10 0 ACAERN O=C1CC(NC(=O)C2CC(F)C2)C1 1142579595 758015964 /nfs/dbraw/zinc/01/59/64/758015964.db2.gz MFQHHQYCCXMCPZ-UHFFFAOYSA-N 0 0 185.198 0.582 10 0 ACAERN COC1CC(C(=O)N(C)CC(C)=O)C1 1142562760 758016148 /nfs/dbraw/zinc/01/61/48/758016148.db2.gz FWKSVJHITVRQRV-UHFFFAOYSA-N 0 0 199.250 0.459 10 0 ACAERN C[C@H](CO)C[C@H](C[NH3+])CC(=O)[O-] 78322613 573189164 /nfs/dbraw/zinc/18/91/64/573189164.db2.gz OJKUJPIRCGOCSG-BQBZGAKWSA-N 0 0 175.228 0.055 10 0 in-vitro ACAERN COc1nncc(N)c1Cl 142223941 573189169 /nfs/dbraw/zinc/18/91/69/573189169.db2.gz HVVCXTHIXDJMFK-UHFFFAOYSA-N 0 0 159.576 0.721 10 0 ACAERN O=C(NCc1c[nH]cn1)C1CC(F)C1 1142571034 758016857 /nfs/dbraw/zinc/01/68/57/758016857.db2.gz XOVBHFRKZWRLFR-UHFFFAOYSA-N 0 0 197.213 0.774 10 0 ACAERN O=C(C1CC(F)C1)N1CC(CO)C1 1142575196 758016920 /nfs/dbraw/zinc/01/69/20/758016920.db2.gz FOWKJSPKYSRDKM-UHFFFAOYSA-N 0 0 187.214 0.185 10 0 ACAERN O=C(NCc1nc[nH]n1)C1CC(F)C1 1142580212 758017443 /nfs/dbraw/zinc/01/74/43/758017443.db2.gz HCDMNQJHOHLSHD-UHFFFAOYSA-N 0 0 198.201 0.169 10 0 ACAERN CN(C)CC(=O)c1ccncc1N 104685388 573189212 /nfs/dbraw/zinc/18/92/12/573189212.db2.gz CQBICVOOQIMMSB-UHFFFAOYSA-N 0 0 179.223 0.408 10 0 ACAERN NC(=O)Cc1cc(O)cc(O)c1 115367756 573189242 /nfs/dbraw/zinc/18/92/42/573189242.db2.gz PGXUFOSNLJVHBH-UHFFFAOYSA-N 0 0 167.164 0.126 10 0 ACAERN O=C1N[C@@H]2CC=C[C@@H]12 104691188 573189260 /nfs/dbraw/zinc/18/92/60/573189260.db2.gz HKHFWDYFHFHYEU-RFZPGFLSSA-N 0 0 109.128 0.061 10 0 ACAERN CC1(c2ccnc(CO)c2)OCCO1 115377750 573189269 /nfs/dbraw/zinc/18/92/69/573189269.db2.gz GUVHIPVVOYWTBW-UHFFFAOYSA-N 0 0 195.218 0.793 10 0 ACAERN Cc1ncoc1COC(=O)[C@H](C)O 308298160 573189272 /nfs/dbraw/zinc/18/92/72/573189272.db2.gz YDDKSXPUXQIUGI-LURJTMIESA-N 0 0 185.179 0.407 10 0 ACAERN COC(=O)c1[nH]nc2c1OCCN2 257963160 573189273 /nfs/dbraw/zinc/18/92/73/573189273.db2.gz HDRCPVWHDYKEMS-UHFFFAOYSA-N 0 0 183.167 0.001 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](c2ccco2)CN1 258238232 573189311 /nfs/dbraw/zinc/18/93/11/573189311.db2.gz PXGREYCDNMUUAN-SFYZADRCSA-N 0 0 195.218 0.898 10 0 ACAERN O=C(Nc1nnco1)C1CC1 1142674122 758020274 /nfs/dbraw/zinc/02/02/74/758020274.db2.gz IQVBQYGGDXQWNR-UHFFFAOYSA-N 0 0 153.141 0.418 10 0 ACAERN CC(C)C1(C(=O)NCC(N)=O)CCC1 1142646307 758021148 /nfs/dbraw/zinc/02/11/48/758021148.db2.gz HBFVIMRAWFQOKY-UHFFFAOYSA-N 0 0 198.266 0.414 10 0 ACAERN C[C@H]1C[C@H](NC=O)C=CO1 104690287 573189337 /nfs/dbraw/zinc/18/93/37/573189337.db2.gz WTKKACIEJLZTEY-NKWVEPMBSA-N 0 0 141.170 0.424 10 0 ACAERN CNc1ccc2[nH]nnc2c1 104690644 573189383 /nfs/dbraw/zinc/18/93/83/573189383.db2.gz SATDYAIFVQXFAU-UHFFFAOYSA-N 0 0 148.169 1.000 10 0 ACAERN CC(C)C1(C(=O)NCCO)CCC1 1142646447 758022766 /nfs/dbraw/zinc/02/27/66/758022766.db2.gz NMYRPILPWNARPL-UHFFFAOYSA-N 0 0 185.267 0.921 10 0 ACAERN CN(C)CC(=O)c1ccncc1 104685385 573189400 /nfs/dbraw/zinc/18/94/00/573189400.db2.gz NOZUMVYKFYCDSS-UHFFFAOYSA-N 0 0 164.208 0.826 10 0 ACAERN COCC(=O)CN1CCC[C@H](F)C1 689838630 573189420 /nfs/dbraw/zinc/18/94/20/573189420.db2.gz ZGLRWOPUKZRNPS-QMMMGPOBSA-N 0 0 189.230 0.636 10 0 ACAERN CNc1cnc(=O)[nH]c1 104692675 573189437 /nfs/dbraw/zinc/18/94/37/573189437.db2.gz ZFFYFULJHGZFEL-UHFFFAOYSA-N 0 0 125.131 0.224 10 0 ACAERN NOCc1cccc(N2C=NCC2)c1 257962636 573189438 /nfs/dbraw/zinc/18/94/38/573189438.db2.gz BYOKTYHYKUQTDA-UHFFFAOYSA-N 0 0 191.234 0.925 10 0 ACAERN CC1=CC(=O)C[C@@H](O)N1 104691604 573189457 /nfs/dbraw/zinc/18/94/57/573189457.db2.gz RQZCMMZRANOEHB-ZCFIWIBFSA-N 0 0 127.143 0.254 10 0 ACAERN CC(=O)[C@@H]1CCCN1C(=O)C1CC1 1142677738 758024815 /nfs/dbraw/zinc/02/48/15/758024815.db2.gz NEZBFSZLDXFRGV-VIFPVBQESA-N 0 0 181.235 0.976 10 0 ACAERN C[C@@H](O)CN(C)C(=O)/C=C/C1CC1 308296628 573189462 /nfs/dbraw/zinc/18/94/62/573189462.db2.gz WGCVHNXLIPSKCY-HQZHTGGTSA-N 0 0 183.251 0.792 10 0 ACAERN 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/nfs/dbraw/zinc/16/36/24/758163624.db2.gz UTODDISNJAIEOZ-UHFFFAOYSA-N 0 0 192.178 0.563 10 0 ACAERN Cc1ccc(C(=O)NC#N)nc1 1147453761 758163688 /nfs/dbraw/zinc/16/36/88/758163688.db2.gz NLRVVOCBCKYDQO-UHFFFAOYSA-N 0 0 161.164 0.601 10 0 ACAERN CC[C@H](O)CN1C[C@H](C)OC1=O 238307633 573219226 /nfs/dbraw/zinc/21/92/26/573219226.db2.gz WGNANVIHVWJASQ-BQBZGAKWSA-N 0 0 173.212 0.598 10 0 ACAERN CC(=O)CN(C)C(=O)c1ccnn1C 1147331410 758164034 /nfs/dbraw/zinc/16/40/34/758164034.db2.gz OTTKXIUVQLYYKH-UHFFFAOYSA-N 0 0 195.222 0.081 10 0 ACAERN O=C(c1ccc[nH]c1=O)N1CC=CC1 1147174934 758164291 /nfs/dbraw/zinc/16/42/91/758164291.db2.gz QELLXKKLTRHSJB-UHFFFAOYSA-N 0 0 190.202 0.799 10 0 ACAERN CCN(C)C(=O)c1ccc(=O)oc1 1147581172 758164315 /nfs/dbraw/zinc/16/43/15/758164315.db2.gz ZHTFZVHWPHNPTH-UHFFFAOYSA-N 0 0 181.191 0.732 10 0 ACAERN CC(=O)CN(C)C(=O)c1c[nH]cn1 1147248946 758164318 /nfs/dbraw/zinc/16/43/18/758164318.db2.gz MLMSPCMWWILZPA-UHFFFAOYSA-N 0 0 181.195 0.071 10 0 ACAERN CC(=O)CN(C)C(=O)c1ccnnc1 1147193452 758164337 /nfs/dbraw/zinc/16/43/37/758164337.db2.gz RNZWZEHNFBGRQI-UHFFFAOYSA-N 0 0 193.206 0.138 10 0 ACAERN O=C(N[C@@H]1C[C@H]1F)c1ccc(=O)[nH]c1 1147153786 758164369 /nfs/dbraw/zinc/16/43/69/758164369.db2.gz OQKYJNDQBPWBFL-RNFRBKRXSA-N 0 0 196.181 0.627 10 0 ACAERN O=C(Nn1cccn1)c1ccncn1 1147302855 758164529 /nfs/dbraw/zinc/16/45/29/758164529.db2.gz QOLXIONAHXWOPC-UHFFFAOYSA-N 0 0 189.178 0.057 10 0 ACAERN CC[C@H](O)COCC[C@H](C)O 238307972 573219292 /nfs/dbraw/zinc/21/92/92/573219292.db2.gz FYFRDDSKFFFGCU-YUMQZZPRSA-N 0 0 162.229 0.545 10 0 ACAERN Cc1cc(-n2cncn2)ncc1N 86003270 573219296 /nfs/dbraw/zinc/21/92/96/573219296.db2.gz PWLCPANINIZTNT-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN O=C(c1ncccn1)N1C[C@H]2C[C@H]2C1 1147410008 758165597 /nfs/dbraw/zinc/16/55/97/758165597.db2.gz CIGAZXIVGSTDIB-OCAPTIKFSA-N 0 0 189.218 0.569 10 0 ACAERN O=C(c1ncccn1)N1CC=CC1 1147407400 758165704 /nfs/dbraw/zinc/16/57/04/758165704.db2.gz RXQJHXRSQYVINY-UHFFFAOYSA-N 0 0 175.191 0.489 10 0 ACAERN Cc1ccc(C(=O)NCCON)cn1 1147168364 758165811 /nfs/dbraw/zinc/16/58/11/758165811.db2.gz NGDVIPGFPRIWCN-UHFFFAOYSA-N 0 0 195.222 0.010 10 0 ACAERN Cc1nocc1C(=O)Nn1cccn1 1147301644 758165861 /nfs/dbraw/zinc/16/58/61/758165861.db2.gz BGELZYXGMCRMFV-UHFFFAOYSA-N 0 0 192.178 0.563 10 0 ACAERN O=C(NC[C@H](O)CF)c1ccco1 1147107039 758165874 /nfs/dbraw/zinc/16/58/74/758165874.db2.gz NAGBANBXFRLLOT-ZCFIWIBFSA-N 0 0 187.170 0.340 10 0 ACAERN O=C(c1ccnnc1)N1CC=CC1 1147193212 758165930 /nfs/dbraw/zinc/16/59/30/758165930.db2.gz NEGSMOVRCNXWAY-UHFFFAOYSA-N 0 0 175.191 0.489 10 0 ACAERN CCOC(=O)CC(=O)C[C@@H](C)OC 129079298 573219318 /nfs/dbraw/zinc/21/93/18/573219318.db2.gz BJXIDVQAZKXRNQ-SSDOTTSWSA-N 0 0 188.223 0.934 10 0 ACAERN CN(CCNN)C(=O)OC(C)(C)C 238307747 573219328 /nfs/dbraw/zinc/21/93/28/573219328.db2.gz MEPQUAYKPVDLKK-UHFFFAOYSA-N 0 0 189.259 0.317 10 0 ACAERN CC(=O)CN(C)C(=O)c1ccncn1 1148166422 758167131 /nfs/dbraw/zinc/16/71/31/758167131.db2.gz DKEAREYHXBGSOU-UHFFFAOYSA-N 0 0 193.206 0.138 10 0 ACAERN C=C/C=C\CC(=O)Nc1nnn(C)n1 1147973564 758167191 /nfs/dbraw/zinc/16/71/91/758167191.db2.gz CFIYBJZKYGCDLD-PLNGDYQASA-N 0 0 193.210 0.281 10 0 ACAERN C[C@@H]1CCN1C(=O)c1c[nH]c(=O)cn1 1147622713 758167443 /nfs/dbraw/zinc/16/74/43/758167443.db2.gz RWDUWHBCPYFPNQ-ZCFIWIBFSA-N 0 0 193.206 0.004 10 0 ACAERN O=C(c1ccncn1)N1CC=CC1 1148163769 758167523 /nfs/dbraw/zinc/16/75/23/758167523.db2.gz UWULPOVHDHRFQI-UHFFFAOYSA-N 0 0 175.191 0.489 10 0 ACAERN CCOC(=O)C1(c2ccc[nH]2)COC1 259378609 573219360 /nfs/dbraw/zinc/21/93/60/573219360.db2.gz VZQVUVCCAUJXIV-UHFFFAOYSA-N 0 0 195.218 0.846 10 0 ACAERN NC(=O)CNC/C(Cl)=C/Cl 85977359 573219372 /nfs/dbraw/zinc/21/93/72/573219372.db2.gz OBAUPEGIBFMXPC-RJRFIUFISA-N 0 0 183.038 0.380 10 0 ACAERN C=C/C=C/CC(=O)Nc1nnn(C)n1 1147973565 758168498 /nfs/dbraw/zinc/16/84/98/758168498.db2.gz CFIYBJZKYGCDLD-SNAWJCMRSA-N 0 0 193.210 0.281 10 0 ACAERN C[C@H]1CCN1C(=O)c1c[nH]c(=O)cn1 1147622712 758168923 /nfs/dbraw/zinc/16/89/23/758168923.db2.gz RWDUWHBCPYFPNQ-LURJTMIESA-N 0 0 193.206 0.004 10 0 ACAERN CNNCc1cccc(N)c1 238309458 573220528 /nfs/dbraw/zinc/22/05/28/573220528.db2.gz XJGGPAAULHCVHH-UHFFFAOYSA-N 0 0 151.213 0.493 10 0 ACAERN C[C@H](NC/C(Cl)=C/Cl)C(N)=O 85977702 573220546 /nfs/dbraw/zinc/22/05/46/573220546.db2.gz PPDLWDPYUMJQCU-RTDYNSIBSA-N 0 0 197.065 0.769 10 0 ACAERN CN(C)C(=O)N[C@@H](CO)C(C)(C)C 308317868 573220571 /nfs/dbraw/zinc/22/05/71/573220571.db2.gz YEZILBPGABGKBA-ZETCQYMHSA-N 0 0 188.271 0.665 10 0 ACAERN COc1ccc(OCCNC=O)cc1 219484693 573220574 /nfs/dbraw/zinc/22/05/74/573220574.db2.gz VFWQYVJZODDQAW-UHFFFAOYSA-N 0 0 195.218 0.820 10 0 ACAERN COC(=O)N[C@H]1C=CCC[C@H]1O 238320662 573220584 /nfs/dbraw/zinc/22/05/84/573220584.db2.gz DORAQLPAWANDCR-NKWVEPMBSA-N 0 0 171.196 0.422 10 0 ACAERN CC[C@@](C)(CO)CNC(=O)C1CC1 308318963 573220606 /nfs/dbraw/zinc/22/06/06/573220606.db2.gz XHYPJWUJFLXTHG-SNVBAGLBSA-N 0 0 185.267 0.921 10 0 ACAERN C[C@H]1OCC[C@@]1(C)C(=O)OCCO 308317798 573220622 /nfs/dbraw/zinc/22/06/22/573220622.db2.gz WSDDYTWOYVXTKP-VXNVDRBHSA-N 0 0 188.223 0.337 10 0 ACAERN CNNCC(=O)Nc1ccccc1 238309290 573220645 /nfs/dbraw/zinc/22/06/45/573220645.db2.gz STJUWSKECZCQTA-UHFFFAOYSA-N 0 0 179.223 0.349 10 0 ACAERN CO[C@H](C)CCNc1ccc(N)nn1 308519206 573220669 /nfs/dbraw/zinc/22/06/69/573220669.db2.gz QHOVXFVVQKGGOI-SSDOTTSWSA-N 0 0 196.254 0.896 10 0 ACAERN CC[C@@H](C)[N@H+](CCN)CCC(=O)[O-] 259384297 573220707 /nfs/dbraw/zinc/22/07/07/573220707.db2.gz LLDIWZVUXVCTSA-MRVPVSSYSA-N 0 0 188.271 0.520 10 0 ACAERN CN1C(=O)NC(C)(C)N(C)C1=O 238320759 573220721 /nfs/dbraw/zinc/22/07/21/573220721.db2.gz KVDLJFPYLNBZGW-UHFFFAOYSA-N 0 0 171.200 0.429 10 0 ACAERN O=CN[C@@H]1CC[C@@H]2C[C@@H]21 104733385 573220737 /nfs/dbraw/zinc/22/07/37/573220737.db2.gz RTDLXJUXUZOGAJ-DSYKOEDSSA-N 0 0 125.171 0.531 10 0 ACAERN O=c1nc2ccc(Cl)nc2c[nH]1 115842233 573220768 /nfs/dbraw/zinc/22/07/68/573220768.db2.gz PDIZBUNUDZHAPA-UHFFFAOYSA-N 0 0 181.582 0.972 10 0 ACAERN Cc1nc([C@H](COC(C)C)NN)co1 308519052 573220775 /nfs/dbraw/zinc/22/07/75/573220775.db2.gz GUPUSKGZTIFSFN-VIFPVBQESA-N 0 0 199.254 0.912 10 0 ACAERN C[NH2+][C@H](C(C)C)[C@H]1C[C@@H]1C(=O)[O-] 259380779 573220804 /nfs/dbraw/zinc/22/08/04/573220804.db2.gz LXXSLKCOCDTWIU-BIIVOSGPSA-N 0 0 171.240 0.951 10 0 ACAERN CCOC(NC#N)OCC 104733390 573220808 /nfs/dbraw/zinc/22/08/08/573220808.db2.gz FFSGEAHQTLCVSP-UHFFFAOYSA-N 0 0 144.174 0.414 10 0 ACAERN C[C@@H]1C[C@@H](C)CC(O)(C(N)=O)C1 82831959 573220821 /nfs/dbraw/zinc/22/08/21/573220821.db2.gz ZGICSTJBVZAKAP-RNFRBKRXSA-N 0 0 171.240 0.659 10 0 ACAERN CCOC(=O)/C=C\CN1CCOC1=O 308318710 573220849 /nfs/dbraw/zinc/22/08/49/573220849.db2.gz IHSRVAODRVGYKJ-ARJAWSKDSA-N 0 0 199.206 0.558 10 0 ACAERN O=C([O-])C[NH2+]C/C(Cl)=C/Cl 86000598 573220905 /nfs/dbraw/zinc/22/09/05/573220905.db2.gz BWUGTKPSZFBTJH-RJRFIUFISA-N 0 0 184.022 0.980 10 0 ACAERN CCO[C@@H]1C[C@H]1[C@@H](O)c1ccn(C)n1 689904105 573220954 /nfs/dbraw/zinc/22/09/54/573220954.db2.gz CJRMNOAPUNHDQB-SZEHBUNVSA-N 0 0 196.250 0.879 10 0 ACAERN C[C@H](F)[C@@H](C(=O)[O-])[NH+](C)C 104733520 573220966 /nfs/dbraw/zinc/22/09/66/573220966.db2.gz YHIDZEAAYBEDFN-WHFBIAKZSA-N 0 0 149.165 0.359 10 0 ACAERN CO[C@@H]1CCC[C@H]1OC(=O)[C@@H](C)O 308318554 573221000 /nfs/dbraw/zinc/22/10/00/573221000.db2.gz YUZPYYWIUGPVGB-BWZBUEFSSA-N 0 0 188.223 0.478 10 0 ACAERN C[C@@H](F)[C@@H](C(=O)[O-])[NH+](C)C 104733522 573221005 /nfs/dbraw/zinc/22/10/05/573221005.db2.gz YHIDZEAAYBEDFN-UHNVWZDZSA-N 0 0 149.165 0.359 10 0 ACAERN CC[C@](C)(CO)CNC(=O)C1CC1 308318957 573221007 /nfs/dbraw/zinc/22/10/07/573221007.db2.gz XHYPJWUJFLXTHG-JTQLQIEISA-N 0 0 185.267 0.921 10 0 ACAERN CS[C@@H]1NC=CN1C 104734810 573221015 /nfs/dbraw/zinc/22/10/15/573221015.db2.gz FPCYIGSAGZSKMW-RXMQYKEDSA-N 0 0 130.216 0.639 10 0 ACAERN C[C@@]1([C@@H]2CCC(=O)N2)CO1 104734863 573221049 /nfs/dbraw/zinc/22/10/49/573221049.db2.gz MPHDRLOXZVCMCV-FSPLSTOPSA-N 0 0 141.170 0.054 10 0 ACAERN CNNC(=S)NCc1ccccc1 238309113 573221050 /nfs/dbraw/zinc/22/10/50/573221050.db2.gz RRVANAUNQNSCAH-UHFFFAOYSA-N 0 0 195.291 0.785 10 0 ACAERN O=C1C[C@](CO)(C2CCC2)CN1 258590444 573223864 /nfs/dbraw/zinc/22/38/64/573223864.db2.gz UABDWDGAGMDZOP-VIFPVBQESA-N 0 0 169.224 0.285 10 0 ACAERN CC(N)=CC(=O)OC1CCC1 115843739 573223865 /nfs/dbraw/zinc/22/38/65/573223865.db2.gz CKEJZTNMQQKILN-WAYWQWQTSA-N 0 0 155.197 0.945 10 0 ACAERN CC[C@H](C)NC(=O)COc1cn[nH]c1 308518709 573223866 /nfs/dbraw/zinc/22/38/66/573223866.db2.gz GQVJXEPCLCBPQD-ZETCQYMHSA-N 0 0 197.238 0.703 10 0 ACAERN Cc1nc[nH]c1CNO 82836099 573223882 /nfs/dbraw/zinc/22/38/82/573223882.db2.gz BUSNGBBKAPLQTR-UHFFFAOYSA-N 0 0 127.147 0.197 10 0 ACAERN CN(C)c1nc(N)nc(=S)s1 238320512 573223891 /nfs/dbraw/zinc/22/38/91/573223891.db2.gz JKKBODZVWRYTEA-UHFFFAOYSA-N 0 0 188.281 0.916 10 0 ACAERN COc1ccc(C)c(O)c1C(=O)CN 257975058 573223900 /nfs/dbraw/zinc/22/39/00/573223900.db2.gz DGIBQVUSIGQAOA-UHFFFAOYSA-N 0 0 195.218 0.851 10 0 ACAERN CNC(=O)C(C)(C)C(=O)C(C)C 238320527 573223914 /nfs/dbraw/zinc/22/39/14/573223914.db2.gz YLQGZJJGMXUCIM-UHFFFAOYSA-N 0 0 171.240 0.984 10 0 ACAERN CC[C@@]([NH3+])(C(=O)[O-])[C@H](C)F 258592674 573223922 /nfs/dbraw/zinc/22/39/22/573223922.db2.gz UFOKGFBVQUZJCF-NJGYIYPDSA-N 0 0 149.165 0.537 10 0 ACAERN C1CC[C@@H]([C@@H]2[NH2+]CCO2)OC1 258239788 573223975 /nfs/dbraw/zinc/22/39/75/573223975.db2.gz ZPUHXPYOVHZRAS-JGVFFNPUSA-N 0 0 157.213 0.501 10 0 ACAERN CCSc1nn(CO)c(=O)s1 238309118 573223989 /nfs/dbraw/zinc/22/39/89/573223989.db2.gz FQRHBCRFFLQRHH-UHFFFAOYSA-N 0 0 192.265 0.367 10 0 ACAERN OCc1coc(N2CC[C@H](F)C2)n1 689935068 573223991 /nfs/dbraw/zinc/22/39/91/573223991.db2.gz FHVUGVAXSZONFF-LURJTMIESA-N 0 0 186.186 0.715 10 0 ACAERN CC[C@]([NH3+])(C(=O)[O-])[C@H](C)F 258592675 573224023 /nfs/dbraw/zinc/22/40/23/573224023.db2.gz UFOKGFBVQUZJCF-UJURSFKZSA-N 0 0 149.165 0.537 10 0 ACAERN CCOCc1noc(CCOC)n1 308319107 573224032 /nfs/dbraw/zinc/22/40/32/573224032.db2.gz ZDTUFZLYIQSBIT-UHFFFAOYSA-N 0 0 186.211 0.795 10 0 ACAERN CC(=O)COC(=O)c1ccc(N)cn1 308519310 573224040 /nfs/dbraw/zinc/22/40/40/573224040.db2.gz OCWQYURFWJASJD-UHFFFAOYSA-N 0 0 194.190 0.410 10 0 ACAERN CNNC(=S)NC1CCCCC1 238309090 573224086 /nfs/dbraw/zinc/22/40/86/573224086.db2.gz QHTONUCJNYZHBO-UHFFFAOYSA-N 0 0 187.312 0.918 10 0 ACAERN Cc1noc(C)c1CNO 82838782 573224119 /nfs/dbraw/zinc/22/41/19/573224119.db2.gz WSEBLOYBPXMCLQ-UHFFFAOYSA-N 0 0 142.158 0.770 10 0 ACAERN CC(C)n1cc(N)cc(N)c1=O 258592613 573224134 /nfs/dbraw/zinc/22/41/34/573224134.db2.gz UEOMLXLKIOSXMT-UHFFFAOYSA-N 0 0 167.212 0.594 10 0 ACAERN C[NH2+][C@H](CO)c1ccncc1O 238309240 573224137 /nfs/dbraw/zinc/22/41/37/573224137.db2.gz ZZLIQRZETBUMQT-SSDOTTSWSA-N 0 0 168.196 0.040 10 0 ACAERN CCOCCOC(=O)CC1COC1 308319106 573224207 /nfs/dbraw/zinc/22/42/07/573224207.db2.gz ZDPIUPDDKDYEAK-UHFFFAOYSA-N 0 0 188.223 0.603 10 0 ACAERN CC[C@H](C)[C@@H](C)NN[C@@H](C)C(N)=O 308318360 573224215 /nfs/dbraw/zinc/22/42/15/573224215.db2.gz XBRXAAWKKFGVDG-RNJXMRFFSA-N 0 0 187.287 0.389 10 0 ACAERN CN(O)Cc1ccns1 82839669 573224225 /nfs/dbraw/zinc/22/42/25/573224225.db2.gz GJDRHHDMGNBRKF-UHFFFAOYSA-N 0 0 144.199 0.964 10 0 ACAERN Nc1ncn2c1CCC2 82835748 573224238 /nfs/dbraw/zinc/22/42/38/573224238.db2.gz MTHUDZGBUJMMLE-UHFFFAOYSA-N 0 0 123.159 0.412 10 0 ACAERN CCC(=O)OC[C@@H]1CCCC(=O)N1 308317810 573224246 /nfs/dbraw/zinc/22/42/46/573224246.db2.gz WSNWTCRAPLZHQY-ZETCQYMHSA-N 0 0 185.223 0.608 10 0 ACAERN C1CC[C@H]([C@H]2[NH2+]CCO2)OC1 258239799 573224304 /nfs/dbraw/zinc/22/43/04/573224304.db2.gz ZPUHXPYOVHZRAS-SFYZADRCSA-N 0 0 157.213 0.501 10 0 ACAERN CN1CCO[C@@H](CNn2cccc2)C1 86005821 573224362 /nfs/dbraw/zinc/22/43/62/573224362.db2.gz PQYNQLVFRIBFQE-JTQLQIEISA-N 0 0 195.266 0.362 10 0 ACAERN C[C@H](ON)[C@H]1CCCCS1(=O)=O 259382282 573224601 /nfs/dbraw/zinc/22/46/01/573224601.db2.gz HDDNHCTUAMCWCF-NKWVEPMBSA-N 0 0 193.268 0.233 10 0 ACAERN COC(=O)N[C@H]1CC(=O)O[C@@H]1C 238320735 573224605 /nfs/dbraw/zinc/22/46/05/573224605.db2.gz GNSGDTGIHKRGHF-UHNVWZDZSA-N 0 0 173.168 0.046 10 0 ACAERN C[NH2+][C@H](C(C)C)[C@H]1C[C@H]1C(=O)[O-] 259380785 573224613 /nfs/dbraw/zinc/22/46/13/573224613.db2.gz LXXSLKCOCDTWIU-XLPZGREQSA-N 0 0 171.240 0.951 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]([C@@H]2CCOC2)C[NH2+]1 258239794 573224627 /nfs/dbraw/zinc/22/46/27/573224627.db2.gz PYXLAERLJJMATF-HLTSFMKQSA-N 0 0 199.250 0.174 10 0 ACAERN O=C([O-])[C@@H]1C[N@@H+](C2CCCC2)CCN1 107188762 573224630 /nfs/dbraw/zinc/22/46/30/573224630.db2.gz MKAAIOZRFPGSNT-VIFPVBQESA-N 0 0 198.266 0.287 10 0 ACAERN CCO[P@@](C)(=O)[C@H]1CC(=O)N1 238309372 573224636 /nfs/dbraw/zinc/22/46/36/573224636.db2.gz YQOHESQXNFIUIX-UPONEAKYSA-N 0 0 177.140 0.777 10 0 ACAERN C=C=CNC(=O)OC 104736553 573224669 /nfs/dbraw/zinc/22/46/69/573224669.db2.gz HKGLBLUTJUNFFA-UHFFFAOYSA-N 0 0 113.116 0.641 10 0 ACAERN CC(C)CN1CC[C@@H](O)CC1=O 259381634 573224689 /nfs/dbraw/zinc/22/46/89/573224689.db2.gz LGXHQDOCZMPARN-MRVPVSSYSA-N 0 0 171.240 0.626 10 0 ACAERN CCONCCCCC(=O)N(C)C 308319725 573224702 /nfs/dbraw/zinc/22/47/02/573224702.db2.gz ZRGOBGMJEZBCNL-UHFFFAOYSA-N 0 0 188.271 0.786 10 0 ACAERN C[C@H]1C[C@](O)(C(N)=O)CC[C@H]1C 82839149 573224712 /nfs/dbraw/zinc/22/47/12/573224712.db2.gz FUPGOPFBMOFQDI-FJXKBIBVSA-N 0 0 171.240 0.659 10 0 ACAERN COC(=O)[C@H]1C[C@@H](F)CN1CCF 308317883 573224713 /nfs/dbraw/zinc/22/47/13/573224713.db2.gz YGHWEHHXDLQYGV-RNFRBKRXSA-N 0 0 193.193 0.541 10 0 ACAERN OCc1cncnc1N1CC[C@@H](F)C1 689935384 573224721 /nfs/dbraw/zinc/22/47/21/573224721.db2.gz JUPHOVSPTBNSTP-MRVPVSSYSA-N 0 0 197.213 0.517 10 0 ACAERN Cc1ccn(C[C@@H]2CN(C)CCO2)n1 86007936 573226752 /nfs/dbraw/zinc/22/67/52/573226752.db2.gz HDXMVNTXOKNRAU-JTQLQIEISA-N 0 0 195.266 0.522 10 0 ACAERN CC[C@H](C)C(=O)COC(=O)[C@@H](C)O 308312253 573226775 /nfs/dbraw/zinc/22/67/75/573226775.db2.gz SECJQULJZKTDAJ-NKWVEPMBSA-N 0 0 188.223 0.526 10 0 ACAERN C=CC(=C)O[C@@H]1CC(=O)N1 104736517 573226779 /nfs/dbraw/zinc/22/67/79/573226779.db2.gz ZNEGFGTYBIKIRQ-SSDOTTSWSA-N 0 0 139.154 0.549 10 0 ACAERN CNc1cc(NC#N)ncn1 258597767 573226786 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573227827 /nfs/dbraw/zinc/22/78/27/573227827.db2.gz RWBMAWKBSSDNRY-UHFFFAOYSA-N 0 0 193.193 0.889 10 0 ACAERN CCCN(CCO)[C@H]1CCOC1=O 50106308 573227876 /nfs/dbraw/zinc/22/78/76/573227876.db2.gz GRGKCBKVQPCVNE-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN CC1(C)CC(=O)N1C(N)=O 104843679 573227930 /nfs/dbraw/zinc/22/79/30/573227930.db2.gz BRORIJZQJFEKHA-UHFFFAOYSA-N 0 0 142.158 0.076 10 0 ACAERN COc1ccccc1[C@H](N)NN 259386074 573227940 /nfs/dbraw/zinc/22/79/40/573227940.db2.gz LGGYCIHWHJWAET-MRVPVSSYSA-N 0 0 167.212 0.116 10 0 ACAERN Cc1ccc(CNO)nc1 82837116 573227947 /nfs/dbraw/zinc/22/79/47/573227947.db2.gz UAYWVBBECJZFND-UHFFFAOYSA-N 0 0 138.170 0.869 10 0 ACAERN Cc1ncoc1C(=O)CO 82838192 573227995 /nfs/dbraw/zinc/22/79/95/573227995.db2.gz YSRBRCWHLNBNSK-UHFFFAOYSA-N 0 0 141.126 0.158 10 0 ACAERN COc1cccc2n[nH]c(=O)n12 258598138 573228009 /nfs/dbraw/zinc/22/80/09/573228009.db2.gz URTJCNJCUGMEDD-UHFFFAOYSA-N 0 0 165.152 0.444 10 0 ACAERN CC(=O)NCC(=O)OC[C@@H]1C[C@H]1C 308311011 573228033 /nfs/dbraw/zinc/22/80/33/573228033.db2.gz RIXIULNQRLHVOU-SVRRBLITSA-N 0 0 185.223 0.322 10 0 ACAERN CCONCCCN1CCCC1=O 308311105 573228073 /nfs/dbraw/zinc/22/80/73/573228073.db2.gz RQCUPBATBCTGCK-UHFFFAOYSA-N 0 0 186.255 0.540 10 0 ACAERN NCc1noc([C@H](N)CC(F)F)n1 308520626 573228085 /nfs/dbraw/zinc/22/80/85/573228085.db2.gz OQFAJGWBGQBOTF-GSVOUGTGSA-N 0 0 192.169 0.183 10 0 ACAERN CCCn1nccc1[C@H]1COC[C@H]1O 687968234 573228097 /nfs/dbraw/zinc/22/80/97/573228097.db2.gz YUCJBYUZRCKXGP-PSASIEDQSA-N 0 0 196.250 0.768 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])[N@@H+]1C 104736782 573228125 /nfs/dbraw/zinc/22/81/25/573228125.db2.gz QREZADOEQQIXCM-UHNVWZDZSA-N 0 0 129.159 0.164 10 0 ACAERN CC[C@@H](C)NC(=O)[C@H](C)N(C)OC 308312551 573228126 /nfs/dbraw/zinc/22/81/26/573228126.db2.gz SIVCAKFSOBSGPM-SFYZADRCSA-N 0 0 188.271 0.783 10 0 ACAERN CNc1[nH]c(=S)[nH]c(=O)c1N 238321860 573229315 /nfs/dbraw/zinc/22/93/15/573229315.db2.gz ZBVUXSINCISUSN-UHFFFAOYSA-N 0 0 172.213 0.056 10 0 ACAERN 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/nfs/dbraw/zinc/22/96/00/573229600.db2.gz ZFXCMPDPTJAWKC-JGVFFNPUSA-N 0 0 160.213 0.420 10 0 ACAERN CCc1nnc2n1C[C@@H](O)CC2 258240093 573229603 /nfs/dbraw/zinc/22/96/03/573229603.db2.gz LWQPCLMENIFTCL-LURJTMIESA-N 0 0 167.212 0.148 10 0 ACAERN COC(=O)N[C@@H]1C(=O)O[C@@H]2C=CC[C@H]12 238322077 573229605 /nfs/dbraw/zinc/22/96/05/573229605.db2.gz LRMNSWYMHKPDFS-XVMARJQXSA-N 0 0 197.190 0.213 10 0 ACAERN Cc1cc(C)c(C(=O)CO)[nH]1 82842016 573229618 /nfs/dbraw/zinc/22/96/18/573229618.db2.gz BPKIOUQBWXHYSO-UHFFFAOYSA-N 0 0 153.181 0.807 10 0 ACAERN OCc1cncnc1N1CC[C@H](F)C1 689935386 573229643 /nfs/dbraw/zinc/22/96/43/573229643.db2.gz JUPHOVSPTBNSTP-QMMMGPOBSA-N 0 0 197.213 0.517 10 0 ACAERN O=C1CC2(CCC2)ON1CCCO 257975844 573229702 /nfs/dbraw/zinc/22/97/02/573229702.db2.gz ZDCMEMIHPUBUHP-UHFFFAOYSA-N 0 0 185.223 0.455 10 0 ACAERN COCCC[NH2+]C[C@@H](C)CC(=O)[O-] 258597770 573229741 /nfs/dbraw/zinc/22/97/41/573229741.db2.gz HDCRWJMFNNIXID-QMMMGPOBSA-N 0 0 189.255 0.723 10 0 ACAERN Brc1ncon1 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258605201 573235526 /nfs/dbraw/zinc/23/55/26/573235526.db2.gz HWRLOAROFDGZPG-MRVPVSSYSA-N 0 0 188.271 0.248 10 0 ACAERN CN1C[C@H](O)NC(=O)C12CCCCC2 238322783 573235528 /nfs/dbraw/zinc/23/55/28/573235528.db2.gz QCUJFHICBLPILB-QMMMGPOBSA-N 0 0 198.266 0.069 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H](N)c1ccccc1 259388154 573234994 /nfs/dbraw/zinc/23/49/94/573234994.db2.gz LHNMOMIDDLPJSR-BDAKNGLRSA-N 0 0 194.234 0.359 10 0 ACAERN C[C@H](O)[C@@H](C)N(C)Cc1cc[nH]n1 308323256 573235003 /nfs/dbraw/zinc/23/50/03/573235003.db2.gz CUMOKBQODCXVSU-SFYZADRCSA-N 0 0 183.255 0.611 10 0 ACAERN COC(=O)c1cnc2c(n1)CCS2 259604031 573235038 /nfs/dbraw/zinc/23/50/38/573235038.db2.gz DARWZABTOUMKHM-UHFFFAOYSA-N 0 0 196.231 0.911 10 0 ACAERN Cc1ncnc(C)c1C(=O)CN 82851403 573235053 /nfs/dbraw/zinc/23/50/53/573235053.db2.gz KWFRKZVFCGUDTF-UHFFFAOYSA-N 0 0 165.196 0.235 10 0 ACAERN O=C1CO[C@@H]([C@H]2CCCS2)CN1 258241543 573235064 /nfs/dbraw/zinc/23/50/64/573235064.db2.gz HHNYDQDIULZUBL-RNFRBKRXSA-N 0 0 187.264 0.397 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573235308 /nfs/dbraw/zinc/23/53/08/573235308.db2.gz KPNWGONNASTDKJ-MRVPVSSYSA-N 0 0 197.190 0.181 10 0 ACAERN C/C=C/C=C\C(=O)OCCN1CC1 308323169 573235363 /nfs/dbraw/zinc/23/53/63/573235363.db2.gz ZZSQMSAWXHBXBC-IAROGAJJSA-N 0 0 181.235 0.978 10 0 ACAERN O=C([O-])/C=C\C[N@@H+]1CC[C@H](F)C1 689937004 573235372 /nfs/dbraw/zinc/23/53/72/573235372.db2.gz YCIJUBLLWBOHNP-XRHZSYRXSA-N 0 0 173.187 0.671 10 0 ACAERN CNC(=O)[C@H](C)[C@@H](O)C(C)C 238322604 573235413 /nfs/dbraw/zinc/23/54/13/573235413.db2.gz RVBMTNZVZGUQLS-RQJHMYQMSA-N 0 0 159.229 0.385 10 0 ACAERN CC[C@H]1C[C@H](C(=O)OC)NC1=S 238323190 573235421 /nfs/dbraw/zinc/23/54/21/573235421.db2.gz ROCDYFWXOOKUJH-NTSWFWBYSA-N 0 0 187.264 0.875 10 0 ACAERN C[C@@H]1CCC[C@H](O)C1=O 116018021 573235431 /nfs/dbraw/zinc/23/54/31/573235431.db2.gz WZPYRYLJVNIBPQ-RITPCOANSA-N 0 0 128.171 0.736 10 0 ACAERN C[C@H]1CCC[C@H](O)C1=O 116018024 573235445 /nfs/dbraw/zinc/23/54/45/573235445.db2.gz WZPYRYLJVNIBPQ-WDSKDSINSA-N 0 0 128.171 0.736 10 0 ACAERN 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143.186 0.254 10 0 ACAERN CC[C@@H](C(=O)[O-])[C@H](C)[NH2+]C 259386673 573235652 /nfs/dbraw/zinc/23/56/52/573235652.db2.gz WBKPIUXQLXHCCX-NTSWFWBYSA-N 0 0 145.202 0.705 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])c1cn(C)cn1 308323522 573235710 /nfs/dbraw/zinc/23/57/10/573235710.db2.gz DBOMPLYFMNBABF-LURJTMIESA-N 0 0 183.211 0.155 10 0 ACAERN Cc1nc(Cl)ncc1CO 258488471 573235713 /nfs/dbraw/zinc/23/57/13/573235713.db2.gz JWEGJQRYDAUZJP-UHFFFAOYSA-N 0 0 158.588 0.931 10 0 ACAERN COCc1cc(C)[nH]c(=O)n1 238323239 573235719 /nfs/dbraw/zinc/23/57/19/573235719.db2.gz ZJBJFTVPQIDALZ-UHFFFAOYSA-N 0 0 154.169 0.225 10 0 ACAERN C/C=C1/COC(=O)C[C@H]1CCO 86041507 573235720 /nfs/dbraw/zinc/23/57/20/573235720.db2.gz YKAHIJVOBFAVKQ-VKWJFSHESA-N 0 0 170.208 0.878 10 0 ACAERN CCOC(=O)C(=O)N[C@H]1CCC1(C)C 308528772 573235731 /nfs/dbraw/zinc/23/57/31/573235731.db2.gz JZQPYEOINRVPAB-ZETCQYMHSA-N 0 0 199.250 0.854 10 0 ACAERN Nc1nnc2n1C[C@@H](F)CC2 258604017 573235759 /nfs/dbraw/zinc/23/57/59/573235759.db2.gz 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/nfs/dbraw/zinc/23/58/78/573235878.db2.gz MYHQXFOTGQKCDU-NKWVEPMBSA-N 0 0 182.227 0.784 10 0 ACAERN CC(=O)[C@@H](C)OC(=O)CC[C@H](C)O 308323227 573235901 /nfs/dbraw/zinc/23/59/01/573235901.db2.gz CTEMRWKQGPYQKA-POYBYMJQSA-N 0 0 188.223 0.668 10 0 ACAERN CC(C)[C@@H]1CNC(=O)N1CCO 258604967 573235947 /nfs/dbraw/zinc/23/59/47/573235947.db2.gz AMUSEGNXHWEQLB-ZETCQYMHSA-N 0 0 172.228 0.029 10 0 ACAERN CO[C@@H](C(=O)OCC(C)=O)C(C)C 308323756 573235951 /nfs/dbraw/zinc/23/59/51/573235951.db2.gz DEZPSRNBERNJDH-MRVPVSSYSA-N 0 0 188.223 0.790 10 0 ACAERN CCO[C@@H]1C[C@H](OC)C[C@@H](CO)O1 393578293 573235955 /nfs/dbraw/zinc/23/59/55/573235955.db2.gz BMYMRKGMCZBUHI-VGMNWLOBSA-N 0 0 190.239 0.535 10 0 ACAERN C[NH+](C)C[C@@H](F)CC(=O)[O-] 258605024 573235969 /nfs/dbraw/zinc/23/59/69/573235969.db2.gz VHUPSIZPZZQFGJ-YFKPBYRVSA-N 0 0 149.165 0.361 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@@H](N)c1ccccc1 259388162 573235983 /nfs/dbraw/zinc/23/59/83/573235983.db2.gz LHNMOMIDDLPJSR-IUCAKERBSA-N 0 0 194.234 0.359 10 0 ACAERN CONCc1cc(C)nc(C)n1 82853001 573235989 /nfs/dbraw/zinc/23/59/89/573235989.db2.gz MRIHIVYIPZADBI-UHFFFAOYSA-N 0 0 167.212 0.744 10 0 ACAERN CCONCc1nnnn1C1CC1 308316030 573235999 /nfs/dbraw/zinc/23/59/99/573235999.db2.gz WVOFXWVYFBLLFR-UHFFFAOYSA-N 0 0 183.215 0.049 10 0 ACAERN Cc1c(N)noc1-c1ccc(=O)[nH]n1 235742317 573236002 /nfs/dbraw/zinc/23/60/02/573236002.db2.gz XWPCTRLXZOJYNA-UHFFFAOYSA-N 0 0 192.178 0.316 10 0 ACAERN COC(=O)c1ccc(CNO)[nH]1 132162996 573236015 /nfs/dbraw/zinc/23/60/15/573236015.db2.gz YURXJHBGIUKXFD-UHFFFAOYSA-N 0 0 170.168 0.280 10 0 ACAERN Cc1nc(NC2CCOCC2)n[nH]1 115992595 573236027 /nfs/dbraw/zinc/23/60/27/573236027.db2.gz KNVRLCAHCJVSLX-UHFFFAOYSA-N 0 0 182.227 0.704 10 0 ACAERN O[C@H]1CCn2nc(C3CCC3)nc2C1 258603500 573236036 /nfs/dbraw/zinc/23/60/36/573236036.db2.gz VOWUSGYYQVRJFT-QMMMGPOBSA-N 0 0 193.250 0.853 10 0 ACAERN O[C@@H]1CCn2nc(C3CCC3)nc2C1 258603498 573235615 /nfs/dbraw/zinc/23/56/15/573235615.db2.gz VOWUSGYYQVRJFT-MRVPVSSYSA-N 0 0 193.250 0.853 10 0 ACAERN OCC[C@@H](CO)Nc1ccc(F)cc1 259042127 573238670 /nfs/dbraw/zinc/23/86/70/573238670.db2.gz VANCACNAIBIALC-JTQLQIEISA-N 0 0 199.225 0.981 10 0 ACAERN COC[C@H](O)CN1C(=O)CC[C@H]1C 308323794 573238704 /nfs/dbraw/zinc/23/87/04/573238704.db2.gz DHTSSYSUGDGFMW-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CNC(=O)CCC1=C[C@H](O)CC1 238323975 573238708 /nfs/dbraw/zinc/23/87/08/573238708.db2.gz PKWRZBDYTPGVJC-MRVPVSSYSA-N 0 0 169.224 0.594 10 0 ACAERN C[C@@H](O)C(=O)OC/C=C/c1ncc[nH]1 308526687 573238737 /nfs/dbraw/zinc/23/87/37/573238737.db2.gz BETNOCPSVYSTBC-TYWZFMJISA-N 0 0 196.206 0.347 10 0 ACAERN CC[C@H](O)[C@H]1CCCC(=O)N1 238314976 573238743 /nfs/dbraw/zinc/23/87/43/573238743.db2.gz XFRSKHHSQUEBSF-RQJHMYQMSA-N 0 0 157.213 0.426 10 0 ACAERN CC[C@H](O)[C@H]1CC(=O)O1 238314760 573238758 /nfs/dbraw/zinc/23/87/58/573238758.db2.gz ALPSXSROEJOHET-CRCLSJGQSA-N 0 0 130.143 0.073 10 0 ACAERN CC/C(=C/CN1CC[C@H]([NH3+])C1)C(=O)[O-] 216824070 573238778 /nfs/dbraw/zinc/23/87/78/573238778.db2.gz CHMMSFPDDJTYTE-CHDHTGKKSA-N 0 0 198.266 0.440 10 0 ACAERN CC[C@]12C[C@H]1C(=O)NC2=O 238314656 573238779 /nfs/dbraw/zinc/23/87/79/573238779.db2.gz GKCFEUHGXBOXRS-FFWSUHOLSA-N 0 0 139.154 0.059 10 0 ACAERN CC[C@H](C(=O)[O-])[C@H](C)[NH2+]C 259386682 573238790 /nfs/dbraw/zinc/23/87/90/573238790.db2.gz WBKPIUXQLXHCCX-WDSKDSINSA-N 0 0 145.202 0.705 10 0 ACAERN CC(C)[C@H]1CC[C@@](C)(O)[C@H](O)[C@@H]1O 86034470 573238807 /nfs/dbraw/zinc/23/88/07/573238807.db2.gz NVGQNYUHEDOFOJ-ZYUZMQFOSA-N 0 0 188.267 0.525 10 0 ACAERN [NH3+]CC[C@H](F)CCC(=O)[O-] 259388343 573238870 /nfs/dbraw/zinc/23/88/70/573238870.db2.gz RIMUAEWORUCVOY-RXMQYKEDSA-N 0 0 149.165 0.538 10 0 ACAERN C[NH2+][C@H](C1CCOCC1)N(C)C 259388853 573238883 /nfs/dbraw/zinc/23/88/83/573238883.db2.gz GXDXYMXUMNFVCJ-VIFPVBQESA-N 0 0 172.272 0.520 10 0 ACAERN C[C@@H]1OC(=O)[C@H](O)C1(C)C 105085400 573238891 /nfs/dbraw/zinc/23/88/91/573238891.db2.gz IVMDKUKDYHHIOS-WHFBIAKZSA-N 0 0 144.170 0.319 10 0 ACAERN CNC(=O)[C@@H]1CCCN1C(C)=S 238314285 573238938 /nfs/dbraw/zinc/23/89/38/573238938.db2.gz MQUHNBUSSWAFMW-ZETCQYMHSA-N 0 0 186.280 0.544 10 0 ACAERN C[C@H](CO)CNC(=O)C1=COCC1 308323819 573238947 /nfs/dbraw/zinc/23/89/47/573238947.db2.gz DIXPLVLJLJLJAH-ZETCQYMHSA-N 0 0 185.223 0.035 10 0 ACAERN CC(CO)(CO)Cc1ccoc1 132196057 573238954 /nfs/dbraw/zinc/23/89/54/573238954.db2.gz FRFOUQFMADLPBB-UHFFFAOYSA-N 0 0 170.208 0.813 10 0 ACAERN Cc1cncn2cc(CC(=O)[O-])nc12 258488563 573238967 /nfs/dbraw/zinc/23/89/67/573238967.db2.gz CBQUSCZXMBRNMW-UHFFFAOYSA-N 0 0 191.190 0.665 10 0 ACAERN CN1CCc2ncc(CO)cc21 238314368 573238980 /nfs/dbraw/zinc/23/89/80/573238980.db2.gz NSKCSVVIBSOANA-UHFFFAOYSA-N 0 0 164.208 0.566 10 0 ACAERN CN[C@H](c1ccc[nH]1)[C@H]([NH3+])CC(=O)[O-] 259389809 573238990 /nfs/dbraw/zinc/23/89/90/573238990.db2.gz MGJFXKWDNOGTSO-MUWHJKNJSA-N 0 0 197.238 0.077 10 0 ACAERN C/C=C/COC(=O)[C@@H](C)NC(C)=O 308316220 573238991 /nfs/dbraw/zinc/23/89/91/573238991.db2.gz VOEATUVXOGOTFT-SMMXGFFBSA-N 0 0 185.223 0.630 10 0 ACAERN COC(=O)[C@@H](O)c1ccc(O)c(N)c1 259388103 573239013 /nfs/dbraw/zinc/23/90/13/573239013.db2.gz KPNWGONNASTDKJ-QMMMGPOBSA-N 0 0 197.190 0.181 10 0 ACAERN CONC(=O)c1conc1C 402502360 573239077 /nfs/dbraw/zinc/23/90/77/573239077.db2.gz APPSKOPJTHTQIF-UHFFFAOYSA-N 0 0 156.141 0.274 10 0 ACAERN CC[C@H](O)[C@H](O)c1ccncc1 238314599 573239083 /nfs/dbraw/zinc/23/90/83/573239083.db2.gz HDRWMFKYFHGMKL-DTWKUNHWSA-N 0 0 167.208 0.886 10 0 ACAERN CC[C@@H](C)NC(=O)N(CCO)OC 308315626 573239115 /nfs/dbraw/zinc/23/91/15/573239115.db2.gz VGXMRVDEGSJJRD-SSDOTTSWSA-N 0 0 190.243 0.350 10 0 ACAERN CN(C)C(=O)c1cc(C=O)cn1C 238314263 573239121 /nfs/dbraw/zinc/23/91/21/573239121.db2.gz RINSYZPDCHRAOM-UHFFFAOYSA-N 0 0 180.207 0.539 10 0 ACAERN CC[C@H](C)NC(=O)N(CCO)OC 308315627 573239130 /nfs/dbraw/zinc/23/91/30/573239130.db2.gz VGXMRVDEGSJJRD-ZETCQYMHSA-N 0 0 190.243 0.350 10 0 ACAERN COCC(=O)[C@H]1C[C@@H](C)C(=O)O1 238324215 573239154 /nfs/dbraw/zinc/23/91/54/573239154.db2.gz NKQYHIWHZAXBFV-IYSWYEEDSA-N 0 0 172.180 0.154 10 0 ACAERN CCC(=O)[C@@H](O)[C@@H](O)CC 238314343 573239159 /nfs/dbraw/zinc/23/91/59/573239159.db2.gz BUTVXTZGHJRZGC-FSPLSTOPSA-N 0 0 146.186 0.097 10 0 ACAERN C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O 105093495 573239178 /nfs/dbraw/zinc/23/91/78/573239178.db2.gz HYOYQXZPKDHEAF-XZBKPIIZSA-N 0 0 174.196 0.244 10 0 ACAERN C[C@H](O)[C@H](C)N(C)Cc1cc[nH]n1 308323257 573239203 /nfs/dbraw/zinc/23/92/03/573239203.db2.gz CUMOKBQODCXVSU-YUMQZZPRSA-N 0 0 183.255 0.611 10 0 ACAERN C[C@](O)(CO)c1ccccc1O 258488512 573239219 /nfs/dbraw/zinc/23/92/19/573239219.db2.gz JWZRRGZLNKBWMW-VIFPVBQESA-N 0 0 168.192 0.592 10 0 ACAERN COCC(=O)[C@H]1N=CNC2=C1CCC2 238324245 573240511 /nfs/dbraw/zinc/24/05/11/573240511.db2.gz BHUKIALQXLIEKH-JTQLQIEISA-N 0 0 194.234 0.640 10 0 ACAERN CNC(=O)CCC1=C[C@H](O)CCC1 238323987 573240531 /nfs/dbraw/zinc/24/05/31/573240531.db2.gz DNEGOAUQTQMWEI-SECBINFHSA-N 0 0 183.251 0.984 10 0 ACAERN Cc1cc(C=O)c(N(C)C)nn1 238323947 573240556 /nfs/dbraw/zinc/24/05/56/573240556.db2.gz GILMCIFJWQRXBY-UHFFFAOYSA-N 0 0 165.196 0.664 10 0 ACAERN CNC=C(C)C(=O)N(C)C(C)=O 238314704 573240560 /nfs/dbraw/zinc/24/05/60/573240560.db2.gz FVUCCTBVANFLRQ-WAYWQWQTSA-N 0 0 170.212 0.115 10 0 ACAERN CCCOC(=O)Cc1ccnn1C 308324411 573240583 /nfs/dbraw/zinc/24/05/83/573240583.db2.gz DMGGPDAXPFMJDJ-UHFFFAOYSA-N 0 0 182.223 0.916 10 0 ACAERN CNC(=O)CCC1(C)OCCO1 238323908 573240598 /nfs/dbraw/zinc/24/05/98/573240598.db2.gz CIWXKMZKWGFXQT-UHFFFAOYSA-N 0 0 173.212 0.276 10 0 ACAERN CC[C@@H](O)[C@@H](O)c1cnccc1OC 308522217 573240629 /nfs/dbraw/zinc/24/06/29/573240629.db2.gz YQJKUXSDRDVHKL-SCZZXKLOSA-N 0 0 197.234 0.895 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+]2CCC[C@@H]2[C@H]1F 257977083 573240651 /nfs/dbraw/zinc/24/06/51/573240651.db2.gz ZHQPDDIEADVAIF-PRJMDXOYSA-N 0 0 187.214 0.893 10 0 ACAERN O=C([O-])/C=C\C[N@@H+]1CC[C@@H](F)C1 689937003 573240665 /nfs/dbraw/zinc/24/06/65/573240665.db2.gz YCIJUBLLWBOHNP-TWJVDONLSA-N 0 0 173.187 0.671 10 0 ACAERN C[C@@H](c1nccn1C)N(C)CCO 308324344 573240688 /nfs/dbraw/zinc/24/06/88/573240688.db2.gz DRMOEYMJXBPASK-QMMMGPOBSA-N 0 0 183.255 0.405 10 0 ACAERN C[C@@H](CC[NH2+]CCN(C)C)C(=O)[O-] 258605203 573240703 /nfs/dbraw/zinc/24/07/03/573240703.db2.gz HWRLOAROFDGZPG-QMMMGPOBSA-N 0 0 188.271 0.248 10 0 ACAERN CC[C@H]1CN[C@H](C)C(=O)N1C 238314800 573240774 /nfs/dbraw/zinc/24/07/74/573240774.db2.gz VHDGZVWSNXCHKE-RQJHMYQMSA-N 0 0 156.229 0.215 10 0 ACAERN COC(=O)[C@@H](C)N[C@H]1C[C@@H](OC)C1 308324445 573240817 /nfs/dbraw/zinc/24/08/17/573240817.db2.gz DNOXZIBMHKSZGL-PRJMDXOYSA-N 0 0 187.239 0.315 10 0 ACAERN C[N@H+](CCCC(=O)[O-])Cc1ccno1 42717105 573240866 /nfs/dbraw/zinc/24/08/66/573240866.db2.gz CTWKZOZVTSIGLQ-UHFFFAOYSA-N 0 0 198.222 0.971 10 0 ACAERN C[C@@H](O)c1cccc([C@@H](O)CO)c1 257976976 573240966 /nfs/dbraw/zinc/24/09/66/573240966.db2.gz DHROUZIERMRJEZ-XCBNKYQSSA-N 0 0 182.219 0.766 10 0 ACAERN CCO[C@H]1CNCC1(F)F 259046058 573240975 /nfs/dbraw/zinc/24/09/75/573240975.db2.gz ANNGORRATQBPLT-YFKPBYRVSA-N 0 0 151.156 0.630 10 0 ACAERN OCc1cnoc1[C@H]1CCOC1 259390248 573241034 /nfs/dbraw/zinc/24/10/34/573241034.db2.gz WRNDTOPNLNMCBN-LURJTMIESA-N 0 0 169.180 0.671 10 0 ACAERN CN1CN(C)c2c1nc[nH]c2=S 238315187 573241389 /nfs/dbraw/zinc/24/13/89/573241389.db2.gz FQYPOAZIRQDTAQ-UHFFFAOYSA-N 0 0 182.252 0.983 10 0 ACAERN C[NH2+][C@H](C)[C@H](C(=O)[O-])C(C)C 259389114 573241426 /nfs/dbraw/zinc/24/14/26/573241426.db2.gz WHDZNKVNZLOBOR-RNFRBKRXSA-N 0 0 159.229 0.951 10 0 ACAERN CN1CO[C@H](O)C(C)(C)C1 238315874 573241432 /nfs/dbraw/zinc/24/14/32/573241432.db2.gz NDHZFOYSJGJBEO-LURJTMIESA-N 0 0 145.202 0.251 10 0 ACAERN O=C([O-])[C@@H]1CC[N@@H+]2CCC[C@H]2[C@@H]1F 257977080 573241472 /nfs/dbraw/zinc/24/14/72/573241472.db2.gz ZHQPDDIEADVAIF-GJMOJQLCSA-N 0 0 187.214 0.893 10 0 ACAERN CN(C)C(=O)c1cnn2cc[nH]c12 238315942 573241486 /nfs/dbraw/zinc/24/14/86/573241486.db2.gz SQKCDDUMINDBQH-UHFFFAOYSA-N 0 0 178.195 0.364 10 0 ACAERN CC(C)N(CC(N)=O)[C@@H]1CCCC1=O 50147034 573241495 /nfs/dbraw/zinc/24/14/95/573241495.db2.gz LZGSXSDONUCFAR-MRVPVSSYSA-N 0 0 198.266 0.304 10 0 ACAERN CCc1nn2c(N)nnc2s1 238316199 573241498 /nfs/dbraw/zinc/24/14/98/573241498.db2.gz PDZKTBAHHQPKNB-UHFFFAOYSA-N 0 0 169.213 0.330 10 0 ACAERN COC(C)(C)c1ncc(N)cn1 86071168 573241508 /nfs/dbraw/zinc/24/15/08/573241508.db2.gz AAWGWBXHKFVMDN-UHFFFAOYSA-N 0 0 167.212 0.940 10 0 ACAERN C[C@H](O)c1cccc([C@H](O)CO)c1 257976973 573241534 /nfs/dbraw/zinc/24/15/34/573241534.db2.gz DHROUZIERMRJEZ-OIBJUYFYSA-N 0 0 182.219 0.766 10 0 ACAERN C[C@H](O)c1cccc([C@@H](O)CO)c1 257976979 573241553 /nfs/dbraw/zinc/24/15/53/573241553.db2.gz DHROUZIERMRJEZ-XVKPBYJWSA-N 0 0 182.219 0.766 10 0 ACAERN NC(=O)C(F)(F)C1CCC1 259046055 573241556 /nfs/dbraw/zinc/24/15/56/573241556.db2.gz ANKXLTYDDPVJJH-UHFFFAOYSA-N 0 0 149.140 0.907 10 0 ACAERN NC(=O)[C@@H]1NCc2ccccc21 116027308 573241595 /nfs/dbraw/zinc/24/15/95/573241595.db2.gz VKYTVITWNRXGGT-MRVPVSSYSA-N 0 0 162.192 0.316 10 0 ACAERN OCc1ncn2ccsc12 116089869 573242020 /nfs/dbraw/zinc/24/20/20/573242020.db2.gz DFEZHIYUMYQGKM-UHFFFAOYSA-N 0 0 154.194 0.888 10 0 ACAERN CC[C@@H](CO)C(=O)OCCCCO 308321164 573242025 /nfs/dbraw/zinc/24/20/25/573242025.db2.gz YRKSUAVLOKYDTO-QMMMGPOBSA-N 0 0 190.239 0.321 10 0 ACAERN CC[C@H](O)/C=C(/C)CO 238316284 573242061 /nfs/dbraw/zinc/24/20/61/573242061.db2.gz MOOPLMYWYUEBBW-NGAMADIESA-N 0 0 130.187 0.696 10 0 ACAERN NOCc1cccc([C@@H](O)CO)c1 257977058 573242103 /nfs/dbraw/zinc/24/21/03/573242103.db2.gz DILYVVYFZANMGS-VIFPVBQESA-N 0 0 183.207 0.103 10 0 ACAERN Cc1nnc(C(C)C)c(N)n1 259043953 573242148 /nfs/dbraw/zinc/24/21/48/573242148.db2.gz CKVRFYBFJJPPPD-UHFFFAOYSA-N 0 0 152.201 0.886 10 0 ACAERN COC(=O)c1cc([C@H](O)C(C)C)[nH]n1 259389052 573242157 /nfs/dbraw/zinc/24/21/57/573242157.db2.gz GHEFYKGXHIJJOW-MRVPVSSYSA-N 0 0 198.222 0.886 10 0 ACAERN C/C=C\COc1nc(NN)ncc1F 308320265 573242160 /nfs/dbraw/zinc/24/21/60/573242160.db2.gz MWWPXCGGLZJBHY-IHWYPQMZSA-N 0 0 198.201 0.856 10 0 ACAERN O=CC(=O)NCc1ccccc1F 258606385 573242179 /nfs/dbraw/zinc/24/21/79/573242179.db2.gz AFHHHOZWNSRGLK-UHFFFAOYSA-N 0 0 181.166 0.641 10 0 ACAERN CCC/C=C/C(=O)NC1(CO)CC1 308321385 573242185 /nfs/dbraw/zinc/24/21/85/573242185.db2.gz YSIMDJCXACKMJM-SNAWJCMRSA-N 0 0 183.251 0.984 10 0 ACAERN CN1C(=O)NC[C@@H]1C1CCC1 259046002 573242190 /nfs/dbraw/zinc/24/21/90/573242190.db2.gz LAUMLBBSXUOPLU-SSDOTTSWSA-N 0 0 154.213 0.810 10 0 ACAERN CN(CC(N)=O)CC(=O)C(C)(C)C 50133634 573242240 /nfs/dbraw/zinc/24/22/40/573242240.db2.gz TXYADFHHGNCCIH-UHFFFAOYSA-N 0 0 186.255 0.019 10 0 ACAERN C/C=C\[C@@H]1C[C@@H]1C(N)=O 211857518 573242540 /nfs/dbraw/zinc/24/25/40/573242540.db2.gz DHDVZWGFKMGORI-NNYACJNASA-N 0 0 125.171 0.684 10 0 ACAERN COC(=O)C1(C(=O)NC(C)(C)C)CC1 258605635 573242545 /nfs/dbraw/zinc/24/25/45/573242545.db2.gz AQNFLZZPRGVSJS-UHFFFAOYSA-N 0 0 199.250 0.854 10 0 ACAERN CC(=O)[C@H]1CC(C)=NN(C)C1 238316289 573242547 /nfs/dbraw/zinc/24/25/47/573242547.db2.gz SLQAZFFWWBCLNA-QMMMGPOBSA-N 0 0 154.213 0.903 10 0 ACAERN O=C(N1CCCC1)C1(CO)CC1 258605752 573242555 /nfs/dbraw/zinc/24/25/55/573242555.db2.gz ASPHLMCDPBCYEL-UHFFFAOYSA-N 0 0 169.224 0.381 10 0 ACAERN COC(C)(C)[C@H](O)[C@@H]1CCOC1 86072152 573242567 /nfs/dbraw/zinc/24/25/67/573242567.db2.gz BBUBAWZKWRGSNH-HTQZYQBOSA-N 0 0 174.240 0.809 10 0 ACAERN O=c1[nH]ccnc1N1CCC(F)CC1 689936890 573242581 /nfs/dbraw/zinc/24/25/81/573242581.db2.gz RKPNHTSDVSSJFG-UHFFFAOYSA-N 0 0 197.213 0.708 10 0 ACAERN CCN(OC)C(=O)c1c[nH]ccc1=O 308521587 573242583 /nfs/dbraw/zinc/24/25/83/573242583.db2.gz HXHLJJQJPNMYPF-UHFFFAOYSA-N 0 0 196.206 0.811 10 0 ACAERN COC(=O)[C@@H](F)[C@H]1C=CC[C@@H]1O 116121794 573242589 /nfs/dbraw/zinc/24/25/89/573242589.db2.gz OCNNRKXWVIXLPL-ACZMJKKPSA-N 0 0 174.171 0.435 10 0 ACAERN O[C@@H]1[C@@H](O)[C@@H]2CCCC[C@H]12 105185787 573242606 /nfs/dbraw/zinc/24/26/06/573242606.db2.gz XFMLLODQZCGFEU-YWIQKCBGSA-N 0 0 142.198 0.528 10 0 ACAERN CS(=O)(=O)c1ccc(N)cc1N 116109722 573243173 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SWTXLOYTKKNMBC-SSDOTTSWSA-N 0 0 186.255 0.160 10 0 ACAERN CC(C)[C@H]1CCNC(=O)[C@@H]1CO 215106401 573245745 /nfs/dbraw/zinc/24/57/45/573245745.db2.gz YRMQRIWASNXGJS-HTQZYQBOSA-N 0 0 171.240 0.387 10 0 ACAERN C[C@H](Nc1ccc(N)c(N)c1)C(N)=O 235554100 573245768 /nfs/dbraw/zinc/24/57/68/573245768.db2.gz HVHQMTNZKRWNIF-YFKPBYRVSA-N 0 0 194.238 0.137 10 0 ACAERN CCCn1nncc1C(=O)C[NH2+]CC 129162933 573245779 /nfs/dbraw/zinc/24/57/79/573245779.db2.gz VZWWKEJNKANMAD-UHFFFAOYSA-N 0 0 196.254 0.480 10 0 ACAERN O=C1C[C@@H](CO)C2(CCCCC2)N1 215108882 573245786 /nfs/dbraw/zinc/24/57/86/573245786.db2.gz JLEXIEKOVGNMCH-QMMMGPOBSA-N 0 0 183.251 0.818 10 0 ACAERN CC(C)CCN(C)CNN 259045944 573245818 /nfs/dbraw/zinc/24/58/18/573245818.db2.gz JOEVQKCNNVZEBU-UHFFFAOYSA-N 0 0 145.250 0.385 10 0 ACAERN COC(C)(C)[C@H](O)[C@H]1CCOC1 86072156 573245851 /nfs/dbraw/zinc/24/58/51/573245851.db2.gz BBUBAWZKWRGSNH-JGVFFNPUSA-N 0 0 174.240 0.809 10 0 ACAERN CCNC(=O)CN(C)[C@@H]1CCCC1=O 50148838 573245871 /nfs/dbraw/zinc/24/58/71/573245871.db2.gz KWCSVCWCWZYKHR-MRVPVSSYSA-N 0 0 198.266 0.176 10 0 ACAERN COC(C)(C)[C@H](O)c1nccn1C 86071947 573245899 /nfs/dbraw/zinc/24/58/99/573245899.db2.gz MOOQOKUAYKNWCJ-SSDOTTSWSA-N 0 0 184.239 0.879 10 0 ACAERN C/C=C\C(=O)OC[C@H]1CCC(=O)N1 308320410 573245921 /nfs/dbraw/zinc/24/59/21/573245921.db2.gz YECBIOXJQNRMFX-SKRYNEFJSA-N 0 0 183.207 0.384 10 0 ACAERN COC(C)(C)[C@H](O)c1ccnn1C 86072044 573245975 /nfs/dbraw/zinc/24/59/75/573245975.db2.gz AKYWPDWEMSMRRC-MRVPVSSYSA-N 0 0 184.239 0.879 10 0 ACAERN CC(C)(C)[C@@H]1C[C@@H](CO)C(=O)N1 215105242 573245976 /nfs/dbraw/zinc/24/59/76/573245976.db2.gz HYPHPVSSGKQHSR-BQBZGAKWSA-N 0 0 171.240 0.530 10 0 ACAERN CC[C@@H]([NH2+]C)C1(C(=O)[O-])COC1 259047336 573245991 /nfs/dbraw/zinc/24/59/91/573245991.db2.gz ACWWNSCPRCPHFD-ZCFIWIBFSA-N 0 0 173.212 0.086 10 0 ACAERN CC(C)(C)[C@H]1CNC(=O)[C@@H]1CO 215105402 573246014 /nfs/dbraw/zinc/24/60/14/573246014.db2.gz PJIYBKBQBLKAJI-RQJHMYQMSA-N 0 0 171.240 0.387 10 0 ACAERN CC[C@H](O)[C@](C)(Cl)C(=O)OC 238315796 573245431 /nfs/dbraw/zinc/24/54/31/573245431.db2.gz UMMJLNQXUCIPGO-FSPLSTOPSA-N 0 0 180.631 0.928 10 0 ACAERN CC(C)[C@H]1CNC(=O)C[C@H]1CO 215106092 573246492 /nfs/dbraw/zinc/24/64/92/573246492.db2.gz GDXSLGUCFVANAF-JGVFFNPUSA-N 0 0 171.240 0.387 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)C[C@H]1C(C)C 215504366 573246496 /nfs/dbraw/zinc/24/64/96/573246496.db2.gz RDGXCVUSCHWDFM-YUMQZZPRSA-N 0 0 199.250 0.710 10 0 ACAERN C[C@H](C(N)=O)N(C)C(=O)C(C)(C)C 308321868 573246517 /nfs/dbraw/zinc/24/65/17/573246517.db2.gz BQWHQOUWDFVYJI-ZCFIWIBFSA-N 0 0 186.255 0.365 10 0 ACAERN C[C@H](O)[C@H](O)CC1CCOCC1 235554758 573246547 /nfs/dbraw/zinc/24/65/47/573246547.db2.gz JCDTWESTFJKYFT-IONNQARKSA-N 0 0 174.240 0.545 10 0 ACAERN Cc1nc(N)sc1C(=O)NC#N 86076183 573246595 /nfs/dbraw/zinc/24/65/95/573246595.db2.gz PJRJQHUEUNNEMR-UHFFFAOYSA-N 0 0 182.208 0.245 10 0 ACAERN CC[NH2+][C@@H](C)c1cnnn1CC(=O)[O-] 308522548 573246616 /nfs/dbraw/zinc/24/66/16/573246616.db2.gz YVUITKFSHHJYSK-LURJTMIESA-N 0 0 198.226 0.033 10 0 ACAERN CNc1ccc2c(=O)oc(=O)[nH]c2c1 238317538 573246617 /nfs/dbraw/zinc/24/66/17/573246617.db2.gz PWDQZTOJYRKTAJ-UHFFFAOYSA-N 0 0 192.174 0.523 10 0 ACAERN C[C@H]1CC[C@@H](C)C[C@@]1(O)C(N)=O 82861904 573246629 /nfs/dbraw/zinc/24/66/29/573246629.db2.gz KRLOPYVWPDTESH-FJXKBIBVSA-N 0 0 171.240 0.659 10 0 ACAERN CN1CCN2CCCC=C2C1=O 238317220 573246633 /nfs/dbraw/zinc/24/66/33/573246633.db2.gz JXNYIFDDLBZZPW-UHFFFAOYSA-N 0 0 166.224 0.438 10 0 ACAERN CCC1(CC)NC(=O)C[C@@H]1CO 215105088 573246637 /nfs/dbraw/zinc/24/66/37/573246637.db2.gz MYIKJUFVLDPHSZ-SSDOTTSWSA-N 0 0 171.240 0.674 10 0 ACAERN N#C[N-]C(=O)C[C@@H]([NH3+])c1ccccc1 86075641 573246640 /nfs/dbraw/zinc/24/66/40/573246640.db2.gz CZDXTRNAEQWFJR-SECBINFHSA-N 0 0 189.218 0.674 10 0 ACAERN NC(=O)c1nc(-c2cccnc2)c[nH]1 259051003 573246647 /nfs/dbraw/zinc/24/66/47/573246647.db2.gz IOIPPHNICVXWQN-UHFFFAOYSA-N 0 0 188.190 0.571 10 0 ACAERN Nc1ncc2c(n1)CCOCC2 258609408 573246663 /nfs/dbraw/zinc/24/66/63/573246663.db2.gz VPNSKJFJQWHORF-UHFFFAOYSA-N 0 0 165.196 0.174 10 0 ACAERN COC(=O)C1=C[C@H]2CCC(=O)N2C1 238316628 573246664 /nfs/dbraw/zinc/24/66/64/573246664.db2.gz HPZKFEZRVLNKEN-SSDOTTSWSA-N 0 0 181.191 0.090 10 0 ACAERN COC(=O)[C@H]1CNC(=O)C[C@@H]1C1CC1 215502332 573246713 /nfs/dbraw/zinc/24/67/13/573246713.db2.gz NAKDQRJBXPZEFL-SFYZADRCSA-N 0 0 197.234 0.322 10 0 ACAERN CNC(=O)CN(C)CCCC(C)=O 50133789 573246719 /nfs/dbraw/zinc/24/67/19/573246719.db2.gz UAAYFULCMSRDFJ-UHFFFAOYSA-N 0 0 186.255 0.033 10 0 ACAERN CC(C)(C)[C@@H]1NC(=O)C[C@H]1CO 215105603 573246720 /nfs/dbraw/zinc/24/67/20/573246720.db2.gz PCTPYTHUJGDSGM-POYBYMJQSA-N 0 0 171.240 0.530 10 0 ACAERN C[C@@H]1CCC[C@@](O)(C(N)=O)[C@@H]1C 82861902 573246736 /nfs/dbraw/zinc/24/67/36/573246736.db2.gz GVOYKQPLQCIJBA-BHNWBGBOSA-N 0 0 171.240 0.659 10 0 ACAERN COC(C)(C)[C@@H](O)c1cncnc1 86072460 573246760 /nfs/dbraw/zinc/24/67/60/573246760.db2.gz NKMLXVJSSAEKNC-QMMMGPOBSA-N 0 0 182.223 0.935 10 0 ACAERN C[C@H](N)c1nc(C(=O)NC#N)cs1 86075793 573246777 /nfs/dbraw/zinc/24/67/77/573246777.db2.gz BJASFPOHZGKWOI-BYPYZUCNSA-N 0 0 196.235 0.374 10 0 ACAERN CC(F)(F)[C@@](C)(C[NH3+])C(=O)[O-] 258609660 573246782 /nfs/dbraw/zinc/24/67/82/573246782.db2.gz VTFKLCLDDXNWBS-YFKPBYRVSA-N 0 0 167.155 0.691 10 0 ACAERN COC(=O)N[C@@H]1C=CCC[C@@H]1O 238317051 573246804 /nfs/dbraw/zinc/24/68/04/573246804.db2.gz DORAQLPAWANDCR-RQJHMYQMSA-N 0 0 171.196 0.422 10 0 ACAERN C[NH2+][C@@H](C)[C@H](C(=O)[O-])C(C)C 259389113 573246820 /nfs/dbraw/zinc/24/68/20/573246820.db2.gz WHDZNKVNZLOBOR-NKWVEPMBSA-N 0 0 159.229 0.951 10 0 ACAERN COC(=O)[C@@H]1C(=O)NCC[C@@H]1C1CC1 215502639 573246823 /nfs/dbraw/zinc/24/68/23/573246823.db2.gz IDRSBBOJSWHEMQ-SFYZADRCSA-N 0 0 197.234 0.322 10 0 ACAERN COCCOc1cc(N)[nH]n1 116063039 573246835 /nfs/dbraw/zinc/24/68/35/573246835.db2.gz HMNNAFFUHCKIHT-UHFFFAOYSA-N 0 0 157.173 0.017 10 0 ACAERN C/C=C(\C)C(=O)NC[C@@H](O)C(F)F 308322322 573246840 /nfs/dbraw/zinc/24/68/40/573246840.db2.gz ZLECXDVVKLIEPE-MXTDHUQFSA-N 0 0 193.193 0.695 10 0 ACAERN CC(C)[C@H]1CC(=O)N[C@H]1CCO 215105891 573246854 /nfs/dbraw/zinc/24/68/54/573246854.db2.gz VVZLUODDSMKJOV-SFYZADRCSA-N 0 0 171.240 0.530 10 0 ACAERN N#CNC(=O)c1ccc2c(c1)CCN2 86076007 573246860 /nfs/dbraw/zinc/24/68/60/573246860.db2.gz IDHSKDONLPBKED-UHFFFAOYSA-N 0 0 187.202 0.865 10 0 ACAERN COC(=O)[C@](C)(O)c1ccns1 259604407 573246943 /nfs/dbraw/zinc/24/69/43/573246943.db2.gz DEZXHQJFUVSYTH-SSDOTTSWSA-N 0 0 187.220 0.524 10 0 ACAERN C[C@H](O)CN(C)c1cc(N)ns1 235551934 573246945 /nfs/dbraw/zinc/24/69/45/573246945.db2.gz TWFKTZHTYUTJQI-YFKPBYRVSA-N 0 0 187.268 0.542 10 0 ACAERN CO[C@H](C)CCNc1ncnc(N)n1 308522782 573246985 /nfs/dbraw/zinc/24/69/85/573246985.db2.gz UUVKTYFBWJKOOW-ZCFIWIBFSA-N 0 0 197.242 0.291 10 0 ACAERN NC(=O)[C@H]1NCc2ccccc21 116027311 573246986 /nfs/dbraw/zinc/24/69/86/573246986.db2.gz VKYTVITWNRXGGT-QMMMGPOBSA-N 0 0 162.192 0.316 10 0 ACAERN C[C@H](NNC[C@H](C)C1CC1)C(N)=O 308321905 573247005 /nfs/dbraw/zinc/24/70/05/573247005.db2.gz BTZDMVGOFHAJRY-BQBZGAKWSA-N 0 0 185.271 0.001 10 0 ACAERN CC(=O)OCSCCO 222958868 573247020 /nfs/dbraw/zinc/24/70/20/573247020.db2.gz XOSLPQNSAUDIOU-UHFFFAOYSA-N 0 0 150.199 0.233 10 0 ACAERN CC[C@]1(C(N)=O)Cc2ncccc2O1 238316507 573247027 /nfs/dbraw/zinc/24/70/27/573247027.db2.gz NXWXDNNCAXJAPP-SNVBAGLBSA-N 0 0 192.218 0.651 10 0 ACAERN C/C=C(\C)C(=O)NC[C@H](O)C(F)F 308322323 573247031 /nfs/dbraw/zinc/24/70/31/573247031.db2.gz ZLECXDVVKLIEPE-QVQDZQDPSA-N 0 0 193.193 0.695 10 0 ACAERN CN(C)CNC(=O)c1ccccc1O 238316760 573247060 /nfs/dbraw/zinc/24/70/60/573247060.db2.gz ZBMLCTQOQNGTBL-UHFFFAOYSA-N 0 0 194.234 0.641 10 0 ACAERN COC(=O)[C@H]1C[C@H](CC2CC2)NC1=O 215501725 573247079 /nfs/dbraw/zinc/24/70/79/573247079.db2.gz JLTVWGLXEZIQNS-YUMQZZPRSA-N 0 0 197.234 0.464 10 0 ACAERN CN(C)[C@H](NN)C1CCC1 259049408 573247093 /nfs/dbraw/zinc/24/70/93/573247093.db2.gz BSAQMOJBVAQTCP-ZETCQYMHSA-N 0 0 143.234 0.138 10 0 ACAERN Cn1ccnc1CNCc1cocn1 308523880 573249189 /nfs/dbraw/zinc/24/91/89/573249189.db2.gz WGNTXLPNDWFHNV-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN Nc1ncnnc1-c1ccc[nH]1 259049450 573249775 /nfs/dbraw/zinc/24/97/75/573249775.db2.gz CXLPDTWFLUWJFV-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN NNCNc1ccc2c(c1)OCCO2 258608925 573249210 /nfs/dbraw/zinc/24/92/10/573249210.db2.gz IITUJUVAKOVAEM-UHFFFAOYSA-N 0 0 195.222 0.291 10 0 ACAERN CN1CCN(Cc2coc(N)n2)CC1 258247726 573249241 /nfs/dbraw/zinc/24/92/41/573249241.db2.gz RAAYOUJMJTUGTC-UHFFFAOYSA-N 0 0 196.254 0.004 10 0 ACAERN CCOC(=O)c1nc2[nH]cnn2c1C 259604369 573249272 /nfs/dbraw/zinc/24/92/72/573249272.db2.gz DEHUWINLSFWNAD-UHFFFAOYSA-N 0 0 194.194 0.543 10 0 ACAERN c1nnc(CNC[C@H]2CCCO2)o1 308321953 573249273 /nfs/dbraw/zinc/24/92/73/573249273.db2.gz BWTVTKFPTKWIBU-SSDOTTSWSA-N 0 0 183.211 0.338 10 0 ACAERN Cc1nnc(C(=O)[C@H](C)N)c(C)n1 82872497 573249286 /nfs/dbraw/zinc/24/92/86/573249286.db2.gz OCTKCVNVHBXREJ-BYPYZUCNSA-N 0 0 180.211 0.018 10 0 ACAERN CC[C@@H](C)NC(=O)[C@H](C)N1CCC1 308322289 573249293 /nfs/dbraw/zinc/24/92/93/573249293.db2.gz ZKBIRFQXADSONA-BDAKNGLRSA-N 0 0 184.283 0.995 10 0 ACAERN C[C@H](O)[C@H](O)C1=CCCO1 235554572 573249330 /nfs/dbraw/zinc/24/93/30/573249330.db2.gz WSFMDMWKCWXVHS-FSPLSTOPSA-N 0 0 144.170 0.032 10 0 ACAERN COC(=O)[C@@H]1CC(=O)NC[C@H]1C(C)C 215504575 573249331 /nfs/dbraw/zinc/24/93/31/573249331.db2.gz ANCKOWQMVBNBQN-SFYZADRCSA-N 0 0 199.250 0.568 10 0 ACAERN CN1C(=O)C(=O)Cc2ccccc21 238316613 573249356 /nfs/dbraw/zinc/24/93/56/573249356.db2.gz IWMZSHVZVZYHPS-UHFFFAOYSA-N 0 0 175.187 0.775 10 0 ACAERN COC(=O)[C@@H]1CCCC(=O)NC1 215507387 573249361 /nfs/dbraw/zinc/24/93/61/573249361.db2.gz QARIJYFCCHSYBR-ZCFIWIBFSA-N 0 0 171.196 0.076 10 0 ACAERN CC(C)(C)[C@H]1C[C@@H](CO)C(=O)N1 215105286 573249369 /nfs/dbraw/zinc/24/93/69/573249369.db2.gz HYPHPVSSGKQHSR-NKWVEPMBSA-N 0 0 171.240 0.530 10 0 ACAERN COC(=O)C1(C(=O)C(C)C)COC1 259052083 573249377 /nfs/dbraw/zinc/24/93/77/573249377.db2.gz FBJNLKJKSCSSTI-UHFFFAOYSA-N 0 0 186.207 0.401 10 0 ACAERN CNc1nc(=S)n(C)c(=S)[nH]1 238317138 573249383 /nfs/dbraw/zinc/24/93/83/573249383.db2.gz BLVRWPPQIAVQEN-UHFFFAOYSA-N 0 0 188.281 0.671 10 0 ACAERN COC(C)(C)c1nc(CO)c[nH]1 86075316 573249389 /nfs/dbraw/zinc/24/93/89/573249389.db2.gz LORSHWKFGQWMKZ-UHFFFAOYSA-N 0 0 170.212 0.784 10 0 ACAERN COC(=O)N[C@@H]1CC(=O)O[C@H]1C 238317166 573249406 /nfs/dbraw/zinc/24/94/06/573249406.db2.gz GNSGDTGIHKRGHF-CRCLSJGQSA-N 0 0 173.168 0.046 10 0 ACAERN N#C[N-]C(=O)[C@@H]1CCCC[C@@H]1[NH3+] 86076036 573249425 /nfs/dbraw/zinc/24/94/25/573249425.db2.gz JAFIBTPSEHVGLT-RQJHMYQMSA-N 0 0 167.212 0.101 10 0 ACAERN COC(=O)[C@@H]1CNC(=O)C[C@@H]1C(C)C 215504829 573249442 /nfs/dbraw/zinc/24/94/42/573249442.db2.gz OZEWPIDDQAQJAT-HTQZYQBOSA-N 0 0 199.250 0.568 10 0 ACAERN NCC(=O)c1ccc2cnoc2c1 82868809 573249469 /nfs/dbraw/zinc/24/94/69/573249469.db2.gz UUVIGPZTMVMVIV-UHFFFAOYSA-N 0 0 176.175 0.969 10 0 ACAERN CN(C)CNC(=O)c1ccccn1 238316778 573249489 /nfs/dbraw/zinc/24/94/89/573249489.db2.gz BAIRAYJLACOBAN-UHFFFAOYSA-N 0 0 179.223 0.331 10 0 ACAERN CC(C)n1ccc(CNN)n1 82866341 573249492 /nfs/dbraw/zinc/24/94/92/573249492.db2.gz PEAMYINCZGHWIQ-UHFFFAOYSA-N 0 0 154.217 0.427 10 0 ACAERN O=C1C[C@H](CO)C2(CCCCC2)N1 215108928 573249498 /nfs/dbraw/zinc/24/94/98/573249498.db2.gz JLEXIEKOVGNMCH-MRVPVSSYSA-N 0 0 183.251 0.818 10 0 ACAERN C[C@@H](CO)CN(C)C(=O)C1(C)CC1 308326095 573249507 /nfs/dbraw/zinc/24/95/07/573249507.db2.gz GBAFTVYQYCCFTO-MRVPVSSYSA-N 0 0 185.267 0.873 10 0 ACAERN NNCc1ccn(C2CCCC2)n1 82867284 573249508 /nfs/dbraw/zinc/24/95/08/573249508.db2.gz WSPNQBDCWVVZGR-UHFFFAOYSA-N 0 0 180.255 0.962 10 0 ACAERN CCCCN(C)C(=O)C(F)(F)CN 308321882 573249517 /nfs/dbraw/zinc/24/95/17/573249517.db2.gz BSJYBVKMKUAIIL-UHFFFAOYSA-N 0 0 194.225 0.839 10 0 ACAERN CCCCN1CCO[C@@H](CO)C1=O 259392442 573249542 /nfs/dbraw/zinc/24/95/42/573249542.db2.gz QVSFVYTUCQIGOK-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN C[C@@H](NNC[C@H](C)C1CC1)C(N)=O 308321906 573249569 /nfs/dbraw/zinc/24/95/69/573249569.db2.gz BTZDMVGOFHAJRY-NKWVEPMBSA-N 0 0 185.271 0.001 10 0 ACAERN CNC(=O)[C@@H]1C[C@@H](C)CCC1=O 238316383 573249587 /nfs/dbraw/zinc/24/95/87/573249587.db2.gz WFHBBGPSXXRJRI-NKWVEPMBSA-N 0 0 169.224 0.738 10 0 ACAERN C[C@H](O)C[S@](=O)c1ccccc1N 235554818 573249608 /nfs/dbraw/zinc/24/96/08/573249608.db2.gz QIZLYFVHDNAMBC-CPFSXVBKSA-N 0 0 199.275 0.757 10 0 ACAERN CN[C@@H](NN)c1ccc2[nH]cnc2c1 259050941 573249614 /nfs/dbraw/zinc/24/96/14/573249614.db2.gz AKOSXGDEWPOCIU-VIFPVBQESA-N 0 0 191.238 0.244 10 0 ACAERN C[C@H](O)c1cnoc1 116198772 573249624 /nfs/dbraw/zinc/24/96/24/573249624.db2.gz PEGUOUGHXQZULO-BYPYZUCNSA-N 0 0 113.116 0.728 10 0 ACAERN COC(=O)c1cc2c([nH]1)c(C)nn2C 259604391 573249669 /nfs/dbraw/zinc/24/96/69/573249669.db2.gz DEKHWHPZJFKDCI-UHFFFAOYSA-N 0 0 193.206 0.996 10 0 ACAERN CC[C@H](C)NC(=O)[C@H](C)N1CCC1 308322292 573249670 /nfs/dbraw/zinc/24/96/70/573249670.db2.gz ZKBIRFQXADSONA-IUCAKERBSA-N 0 0 184.283 0.995 10 0 ACAERN COC(=O)N[C@@H]1C=CCC[C@H]1O 238317064 573249682 /nfs/dbraw/zinc/24/96/82/573249682.db2.gz DORAQLPAWANDCR-RNFRBKRXSA-N 0 0 171.196 0.422 10 0 ACAERN NNCNc1cc(F)ccc1F 259050682 573249736 /nfs/dbraw/zinc/24/97/36/573249736.db2.gz KDBKONDFXCCCKM-UHFFFAOYSA-N 0 0 173.166 0.798 10 0 ACAERN COC(C)(C)c1nc(C)nc(N)n1 86075577 573249762 /nfs/dbraw/zinc/24/97/62/573249762.db2.gz ZTBHABHEASGDOB-UHFFFAOYSA-N 0 0 182.227 0.644 10 0 ACAERN C[C@H](CNN[C@H](C)C(N)=O)C1CC1 308321907 573250850 /nfs/dbraw/zinc/25/08/50/573250850.db2.gz BTZDMVGOFHAJRY-RNFRBKRXSA-N 0 0 185.271 0.001 10 0 ACAERN COCCONCc1cn(C)cn1 308328270 573254006 /nfs/dbraw/zinc/25/40/06/573254006.db2.gz IJRMKOOTJKCRPH-UHFFFAOYSA-N 0 0 185.227 0.088 10 0 ACAERN C/C=C(C)/C=C\C(=O)N(C)CCO 308321763 573250859 /nfs/dbraw/zinc/25/08/59/573250859.db2.gz YZOGFNNDGDEGSH-CXBDEZGUSA-N 0 0 183.251 0.960 10 0 ACAERN CCc1nc(NN)cs1 259392927 573250864 /nfs/dbraw/zinc/25/08/64/573250864.db2.gz SLYURVKFHMXXHQ-UHFFFAOYSA-N 0 0 143.215 0.991 10 0 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573261278 /nfs/dbraw/zinc/26/12/78/573261278.db2.gz BCLLZYUJCATSSW-UHFFFAOYSA-N 0 0 170.241 0.695 10 0 ACAERN O=C(CCCO)Nc1cnoc1 86086250 573261280 /nfs/dbraw/zinc/26/12/80/573261280.db2.gz CGQILCVYKQSREB-UHFFFAOYSA-N 0 0 170.168 0.386 10 0 ACAERN CSCCSC[C@H]([NH3+])C(=O)[O-] 129222895 573261345 /nfs/dbraw/zinc/26/13/45/573261345.db2.gz MOMJUSKBLDRZSF-YFKPBYRVSA-N 0 0 195.309 0.495 10 0 ACAERN CO[C@@H]1CCON1N1CCCC1 238326769 573261363 /nfs/dbraw/zinc/26/13/63/573261363.db2.gz ZPMSGFPOAPSVMF-MRVPVSSYSA-N 0 0 172.228 0.607 10 0 ACAERN COC(=O)[C@@H](SC)[C@H](C)O 238326087 573261370 /nfs/dbraw/zinc/26/13/70/573261370.db2.gz QWBUUTOKSTXOAX-WHFBIAKZSA-N 0 0 164.226 0.272 10 0 ACAERN CNC(=O)[C@H](O)[C@H](C)c1ccccc1 238326244 573261405 /nfs/dbraw/zinc/26/14/05/573261405.db2.gz HLLIUMNBPHVBFO-PSASIEDQSA-N 0 0 193.246 0.897 10 0 ACAERN CC[C@@H](C)n1ncc(C(N)=O)c1N 116322550 573261419 /nfs/dbraw/zinc/26/14/19/573261419.db2.gz OCMIPRQJLGPVNO-RXMQYKEDSA-N 0 0 182.227 0.535 10 0 ACAERN 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/nfs/dbraw/zinc/27/03/12/573270312.db2.gz WDVPPYLPVFUXAH-RNFRBKRXSA-N 0 0 157.213 0.848 10 0 ACAERN CO[C@H](C)Cc1noc(CO)n1 129246965 573270326 /nfs/dbraw/zinc/27/03/26/573270326.db2.gz ZTWLRCJXFFVFRS-RXMQYKEDSA-N 0 0 172.184 0.139 10 0 ACAERN CC1=N[C@@H]2C[C@@H](O)CC[C@@H]2O1 257986212 573270327 /nfs/dbraw/zinc/27/03/27/573270327.db2.gz NVXDRLHKIJDSMP-RNJXMRFFSA-N 0 0 155.197 0.717 10 0 ACAERN CC[C@@H]1CC(=O)N(CC)N1 257986823 573270344 /nfs/dbraw/zinc/27/03/44/573270344.db2.gz BNQINHVSPOAJEP-ZCFIWIBFSA-N 0 0 142.202 0.522 10 0 ACAERN O=C([O-])C[C@H]1[NH2+]CCc2ncsc21 74238082 573270362 /nfs/dbraw/zinc/27/03/62/573270362.db2.gz PVYIYWMSNORQQX-ZCFIWIBFSA-N 0 0 198.247 0.805 10 0 ACAERN CC(C)[C@H](CO)N1C(=O)CCCC1=O 86131063 573270367 /nfs/dbraw/zinc/27/03/67/573270367.db2.gz WWSFNKASQTZPPN-QMMMGPOBSA-N 0 0 199.250 0.542 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]([C@@H]2CCOC2)CC[NH2+]1 74236009 573270369 /nfs/dbraw/zinc/27/03/69/573270369.db2.gz AWPJUENBWGYPMX-HLTSFMKQSA-N 0 0 199.250 0.476 10 0 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573272992 /nfs/dbraw/zinc/27/29/92/573272992.db2.gz AOTOBEILGCIHFO-SNVBAGLBSA-N 0 0 196.250 0.635 10 0 ACAERN C/C=C\CCNC(=O)C(F)(F)CN 308339407 573273142 /nfs/dbraw/zinc/27/31/42/573273142.db2.gz QELGBGOKYJNUKL-IHWYPQMZSA-N 0 0 192.209 0.663 10 0 ACAERN CO[C@H]1[C@@H](O)CC[C@H]1OC 238328992 573273143 /nfs/dbraw/zinc/27/31/43/573273143.db2.gz MFZDZUCJGUHZOO-XVMARJQXSA-N 0 0 146.186 0.171 10 0 ACAERN CO[P@](=O)(OCC(=O)[O-])[C@@H](C)[NH3+] 238429495 573273148 /nfs/dbraw/zinc/27/31/48/573273148.db2.gz WXHBOGPNTYMLRG-GPWCVORUSA-N 0 0 197.127 0.232 10 0 ACAERN CCC(=O)CN1CCC[C@H]1C(=O)NC 50180543 573273221 /nfs/dbraw/zinc/27/32/21/573273221.db2.gz GOWJOGKTRRYENZ-VIFPVBQESA-N 0 0 198.266 0.176 10 0 ACAERN CCC(=O)CN1CCCC[C@@H]1C(N)=O 50180408 573273242 /nfs/dbraw/zinc/27/32/42/573273242.db2.gz LFAILKIGDQBLFM-SECBINFHSA-N 0 0 198.266 0.305 10 0 ACAERN COC(=O)[C@@H]1C[C@H](C(C)C)N1 258617345 573273258 /nfs/dbraw/zinc/27/32/58/573273258.db2.gz WKKBWEWHAZAIDE-RQJHMYQMSA-N 0 0 157.213 0.546 10 0 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LNRIXXBSFDJLBN-UHFFFAOYSA-N 0 0 192.255 0.439 10 0 ACAERN CCc1nc2ncn(C)c(N)c-2n1 105591560 573275817 /nfs/dbraw/zinc/27/58/17/573275817.db2.gz GAKDVLIPLRKAHK-UHFFFAOYSA-N 0 0 177.211 0.460 10 0 ACAERN CN1C(=O)C=C(Br)[C@@H]1O 238330481 573275828 /nfs/dbraw/zinc/27/58/28/573275828.db2.gz BHZIQPNKDGLZKE-YFKPBYRVSA-N 0 0 192.012 0.056 10 0 ACAERN CCCc1nn(C)c2c1nc(N)n2C 86161185 573275829 /nfs/dbraw/zinc/27/58/29/573275829.db2.gz ASRIATKSCHDNCK-UHFFFAOYSA-N 0 0 193.254 0.842 10 0 ACAERN C[C@@H]1N[C@H](c2cnsc2)CNC1=O 74239561 573275862 /nfs/dbraw/zinc/27/58/62/573275862.db2.gz UKFUMCNOPGWPOA-FSPLSTOPSA-N 0 0 197.263 0.292 10 0 ACAERN COC(=O)[C@H]1[C@@H](O)C12CCCC2 259605673 573275866 /nfs/dbraw/zinc/27/58/66/573275866.db2.gz MLGWEIRXRVWMFB-RNFRBKRXSA-N 0 0 170.208 0.711 10 0 ACAERN Cn1cc(-c2nc(=O)[nH]cc2F)cn1 236099224 573275868 /nfs/dbraw/zinc/27/58/68/573275868.db2.gz WWAHWODYQDIULB-UHFFFAOYSA-N 0 0 194.169 0.310 10 0 ACAERN COC(=O)[C@@H]1CC=C[C@@H]2OC(=O)N[C@@H]21 238330518 573275875 /nfs/dbraw/zinc/27/58/75/573275875.db2.gz QTKISDJTWWRKGP-DSYKOEDSSA-N 0 0 197.190 0.213 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2ccon2)CC[NH2+]1 74242627 573275882 /nfs/dbraw/zinc/27/58/82/573275882.db2.gz IPADDBFZPKYKAL-POYBYMJQSA-N 0 0 196.206 0.595 10 0 ACAERN O=C1N[C@@H](C2CCCC2)CN1CCO 258618492 573275883 /nfs/dbraw/zinc/27/58/83/573275883.db2.gz BJESUAJMRUMTAS-SECBINFHSA-N 0 0 198.266 0.563 10 0 ACAERN O=c1[nH][n-]c(O)c1[C@@H]1CCCC[NH2+]1 105704773 573275930 /nfs/dbraw/zinc/27/59/30/573275930.db2.gz BMLMKAKJVQXFPX-YFKPBYRVSA-N 0 0 183.211 0.636 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2cnoc2)CC[NH2+]1 74242653 573275932 /nfs/dbraw/zinc/27/59/32/573275932.db2.gz QITARIGPXFOBEC-HTRCEHHLSA-N 0 0 196.206 0.595 10 0 ACAERN Cc1n[nH]cc1CCCNC(N)=S 50183023 573275946 /nfs/dbraw/zinc/27/59/46/573275946.db2.gz NEJNWAPFJXKLKI-UHFFFAOYSA-N 0 0 198.295 0.484 10 0 ACAERN Cn1cnc([C@@H](O)C2CC2)c1 236097829 573275949 /nfs/dbraw/zinc/27/59/49/573275949.db2.gz TZZWTNDTMBSYGW-QMMMGPOBSA-N 0 0 152.197 0.864 10 0 ACAERN COC(=O)[C@H]1[C@H](O)C12CCCC2 259605679 573275952 /nfs/dbraw/zinc/27/59/52/573275952.db2.gz MLGWEIRXRVWMFB-RQJHMYQMSA-N 0 0 170.208 0.711 10 0 ACAERN Cc1nnc([C@@H]2CNCCC2=O)s1 74239532 573275965 /nfs/dbraw/zinc/27/59/65/573275965.db2.gz QWEUBNSTOHRQKN-ZCFIWIBFSA-N 0 0 197.263 0.493 10 0 ACAERN CC(=O)NC(=O)N(C)Cl 238331335 573276014 /nfs/dbraw/zinc/27/60/14/573276014.db2.gz ANOLXZKMIULSIN-UHFFFAOYSA-N 0 0 150.565 0.328 10 0 ACAERN CNC(=O)[C@H]1C[C@@H]1c1ccncc1 238331370 573276037 /nfs/dbraw/zinc/27/60/37/573276037.db2.gz KZVCHBVCYOTLMY-BDAKNGLRSA-N 0 0 176.219 0.931 10 0 ACAERN Cn1nnc(CN[C@H]2CC=CCC2)n1 236098938 573276040 /nfs/dbraw/zinc/27/60/40/573276040.db2.gz AADPFLBUFDDTTB-QMMMGPOBSA-N 0 0 193.254 0.408 10 0 ACAERN Cn1ccnc1[C@H](O)[C@@H](O)C(C)(C)C 236076425 573276051 /nfs/dbraw/zinc/27/60/51/573276051.db2.gz FHLURTUBXWFRNY-HTQZYQBOSA-N 0 0 198.266 0.861 10 0 ACAERN COC(=O)[C@H]1CSCC(=O)C1 238335033 573276099 /nfs/dbraw/zinc/27/60/99/573276099.db2.gz STXHUPDJZBJSLQ-RXMQYKEDSA-N 0 0 174.221 0.482 10 0 ACAERN CCOCc1cc(N)on1 257992012 573276100 /nfs/dbraw/zinc/27/61/00/573276100.db2.gz YAAGBZLOWNQEBJ-UHFFFAOYSA-N 0 0 142.158 0.793 10 0 ACAERN CC[C@@H](O)COCCCOC 50182146 573276103 /nfs/dbraw/zinc/27/61/03/573276103.db2.gz KPOHWUQDTQTYHY-MRVPVSSYSA-N 0 0 162.229 0.810 10 0 ACAERN CCC[C@@H](C)NC(=O)COCCO 393579725 573276121 /nfs/dbraw/zinc/27/61/21/573276121.db2.gz CZPODSNSKDCVOC-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN CCN1C(=O)N[C@@H]2CCC[C@H]2C1=O 82919098 573276127 /nfs/dbraw/zinc/27/61/27/573276127.db2.gz VAXLAZQNYGGXLS-RNFRBKRXSA-N 0 0 182.223 0.727 10 0 ACAERN CN1[C@@H](O)NC(=O)C12CCCCC2 238331015 573276131 /nfs/dbraw/zinc/27/61/31/573276131.db2.gz VWOHXVNIESXSJW-QMMMGPOBSA-N 0 0 184.239 0.027 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2cnco2)CC[NH2+]1 74242646 573276132 /nfs/dbraw/zinc/27/61/32/573276132.db2.gz ZOEVHYZMXFFKSD-RNFRBKRXSA-N 0 0 196.206 0.595 10 0 ACAERN COC(=O)[C@H]1Cc2ncsc2CN1 259605683 573276162 /nfs/dbraw/zinc/27/61/62/573276162.db2.gz GUVDPYUDBSNXGM-ZCFIWIBFSA-N 0 0 198.247 0.330 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2cnco2)CC[NH2+]1 74242645 573276169 /nfs/dbraw/zinc/27/61/69/573276169.db2.gz ZOEVHYZMXFFKSD-BQBZGAKWSA-N 0 0 196.206 0.595 10 0 ACAERN CC1=CC[N@@H+](C)C[C@H]1C(=O)[O-] 238330731 573276179 /nfs/dbraw/zinc/27/61/79/573276179.db2.gz ORYHMPIVSUDWGO-SSDOTTSWSA-N 0 0 155.197 0.579 10 0 ACAERN CCn1nc(C)c2c1N[C@@H](C)C(=O)N2 86161267 573276182 /nfs/dbraw/zinc/27/61/82/573276182.db2.gz HUTKRZOUNUVAKD-LURJTMIESA-N 0 0 194.238 0.964 10 0 ACAERN COCc1cccnc1CO 238331242 573276207 /nfs/dbraw/zinc/27/62/07/573276207.db2.gz HJZIITZXTDMMKA-UHFFFAOYSA-N 0 0 153.181 0.720 10 0 ACAERN COC(=O)[C@@H]1CCCn2cncc21 258276513 573276213 /nfs/dbraw/zinc/27/62/13/573276213.db2.gz NBYSBTFFSXOSJU-SSDOTTSWSA-N 0 0 180.207 0.934 10 0 ACAERN CCc1nn(C)c2c1NC(=O)CN2C 86161145 573276221 /nfs/dbraw/zinc/27/62/21/573276221.db2.gz ZITUUTVEBQCYFI-UHFFFAOYSA-N 0 0 194.238 0.371 10 0 ACAERN COC(=O)c1cnc(F)c(N)c1 238331286 573276223 /nfs/dbraw/zinc/27/62/23/573276223.db2.gz PIXYJTRGYJGEFD-UHFFFAOYSA-N 0 0 170.143 0.590 10 0 ACAERN Cn1ccnc1[C@H](O)C1(O)CCCC1 236075963 573276224 /nfs/dbraw/zinc/27/62/24/573276224.db2.gz WQPZRLOYXAQKRO-QMMMGPOBSA-N 0 0 196.250 0.759 10 0 ACAERN Cc1nnc([C@H]2CNCCC2=O)s1 74239534 573276243 /nfs/dbraw/zinc/27/62/43/573276243.db2.gz QWEUBNSTOHRQKN-LURJTMIESA-N 0 0 197.263 0.493 10 0 ACAERN Cc1nn(C)c2c1NC(=O)[C@@H](C)CN2 86160399 573277282 /nfs/dbraw/zinc/27/72/82/573277282.db2.gz RCGVCVRAJHKDHI-YFKPBYRVSA-N 0 0 194.238 0.729 10 0 ACAERN C[C@H]([NH3+])CCc1cc(=O)n(C)[n-]1 105718208 573277303 /nfs/dbraw/zinc/27/73/03/573277303.db2.gz JYUOMFOGJUICCP-LURJTMIESA-N 0 0 169.228 0.406 10 0 ACAERN Cn1nccc1C(=O)CCCO 236100227 573279116 /nfs/dbraw/zinc/27/91/16/573279116.db2.gz OZOCCUCRQXKDKO-UHFFFAOYSA-N 0 0 168.196 0.375 10 0 ACAERN C[C@H]1N[C@@H](c2nccs2)CNC1=O 74239571 573279161 /nfs/dbraw/zinc/27/91/61/573279161.db2.gz RIOHDRMKFZSMIL-PHDIDXHHSA-N 0 0 197.263 0.292 10 0 ACAERN CC[C@@H](O)COC[C@H]1CCOC1 50182237 573279174 /nfs/dbraw/zinc/27/91/74/573279174.db2.gz INTCGFBZOMZGCS-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN C[C@H](O)Cc1ccc([C@@H](O)CO)cc1 257991394 573279175 /nfs/dbraw/zinc/27/91/75/573279175.db2.gz FPPNVWDOPLURMD-KWQFWETISA-N 0 0 196.246 0.636 10 0 ACAERN CN1CCN(N=c2[nH]ccs2)CC1 105776707 573279202 /nfs/dbraw/zinc/27/92/02/573279202.db2.gz AJOOWVQRVNOSJS-UHFFFAOYSA-N 0 0 198.295 0.717 10 0 ACAERN CCc1nn(C)c2c1NC(=O)[C@@H](C)N2 86161147 573279203 /nfs/dbraw/zinc/27/92/03/573279203.db2.gz MRBYWSXBTVKWMZ-RXMQYKEDSA-N 0 0 194.238 0.735 10 0 ACAERN Cn1ccnc1[C@H](O)C(C)(C)O 236075921 573279215 /nfs/dbraw/zinc/27/92/15/573279215.db2.gz ARYRBFDCZWTLCC-LURJTMIESA-N 0 0 170.212 0.224 10 0 ACAERN C[C@@H]1N[C@H](c2ccsn2)CNC1=O 74239569 573279228 /nfs/dbraw/zinc/27/92/28/573279228.db2.gz MWEKMGVTZQYTFK-FSPLSTOPSA-N 0 0 197.263 0.292 10 0 ACAERN Cc1cc([C@H]2COC[C@@H]2O)sn1 687969338 573279230 /nfs/dbraw/zinc/27/92/30/573279230.db2.gz HDYOECPRBWVCNC-BQBZGAKWSA-N 0 0 185.248 0.926 10 0 ACAERN CC1=C(N)NNN1c1ccccc1 105713279 573279238 /nfs/dbraw/zinc/27/92/38/573279238.db2.gz HUIQNZWVIDGUEN-UHFFFAOYSA-N 0 0 176.223 0.664 10 0 ACAERN Cn1cnc([C@@H](N)c2cnccn2)c1 236095474 573279252 /nfs/dbraw/zinc/27/92/52/573279252.db2.gz UJCZBMICJDIUOM-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN CC[C@@H](O)COC[C@@H]1CCOC1 50182235 573279276 /nfs/dbraw/zinc/27/92/76/573279276.db2.gz INTCGFBZOMZGCS-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN CO[C@@H]1COC(C)(C)C1=O 238330845 573279290 /nfs/dbraw/zinc/27/92/90/573279290.db2.gz FHPUGPYWFILPCF-RXMQYKEDSA-N 0 0 144.170 0.379 10 0 ACAERN CC[C@H](O)COC[C@@H]1CCCO1 50182166 573279293 /nfs/dbraw/zinc/27/92/93/573279293.db2.gz MGTIOKIUSZSOSZ-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN Cn1nnc(CNC2(C)CCCC2)n1 236095014 573279295 /nfs/dbraw/zinc/27/92/95/573279295.db2.gz STWQLVFTUQSDAG-UHFFFAOYSA-N 0 0 195.270 0.632 10 0 ACAERN Cc1nc2c(o1)[C@H](CC(=O)[O-])[NH2+]CC2 74242610 573279309 /nfs/dbraw/zinc/27/93/09/573279309.db2.gz NPCZRXQUJPMQGV-ZETCQYMHSA-N 0 0 196.206 0.645 10 0 ACAERN O=C1C2CCCC2=NN1CCO 116396533 573279321 /nfs/dbraw/zinc/27/93/21/573279321.db2.gz HSXUPOUKOVOOAH-UHFFFAOYSA-N 0 0 168.196 0.070 10 0 ACAERN O=C([O-])c1conc1C[C@@H]1CC[NH2+]C1 74242600 573279361 /nfs/dbraw/zinc/27/93/61/573279361.db2.gz WEJUGZWAEKLGSW-LURJTMIESA-N 0 0 196.206 0.525 10 0 ACAERN Cn1cnc([C@@H](N)c2ccnn2C)c1 236095371 573279362 /nfs/dbraw/zinc/27/93/62/573279362.db2.gz VOMOWOUKFROYDR-SECBINFHSA-N 0 0 191.238 0.202 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2ccon2)CC[NH2+]1 74242624 573279389 /nfs/dbraw/zinc/27/93/89/573279389.db2.gz IPADDBFZPKYKAL-XPUUQOCRSA-N 0 0 196.206 0.595 10 0 ACAERN Cn1ccnc1[C@H](O)[C@H](O)C1CC1 236076593 573279417 /nfs/dbraw/zinc/27/94/17/573279417.db2.gz DWLLEPZKVRHXMO-HTQZYQBOSA-N 0 0 182.223 0.224 10 0 ACAERN Cn1ccnc1N1CC[C@@](C)(O)C1 236078328 573279445 /nfs/dbraw/zinc/27/94/45/573279445.db2.gz XLGMYSSCFSXMPB-SECBINFHSA-N 0 0 181.239 0.381 10 0 ACAERN CCN1CC(=O)Nc2cccnc21 86160206 573279451 /nfs/dbraw/zinc/27/94/51/573279451.db2.gz CVBMETXATVVASD-UHFFFAOYSA-N 0 0 177.207 0.860 10 0 ACAERN Cc1onc(CN2CC[C@H](O)C2)c1C 74241801 573279462 /nfs/dbraw/zinc/27/94/62/573279462.db2.gz ABOBRIWSEGKATG-VIFPVBQESA-N 0 0 196.250 0.858 10 0 ACAERN C/C(OCCO)=C1\C=CC[N@@H+](C)C1 238330909 573279475 /nfs/dbraw/zinc/27/94/75/573279475.db2.gz MDSRBMOHQHQCFO-KTKRTIGZSA-N 0 0 183.251 0.771 10 0 ACAERN CCOC(=O)N[C@H]1CCOC1=O 197260860 573279482 /nfs/dbraw/zinc/27/94/82/573279482.db2.gz PFHMRVXACLJOMR-YFKPBYRVSA-N 0 0 173.168 0.048 10 0 ACAERN CCC1([C@@H](O)Cc2cnn(C)n2)CC1 308536531 573279489 /nfs/dbraw/zinc/27/94/89/573279489.db2.gz RZOQPOBLHWCUJB-VIFPVBQESA-N 0 0 195.266 0.909 10 0 ACAERN Cc1cc([C@@H]2COC[C@@H]2O)sn1 687969341 573279500 /nfs/dbraw/zinc/27/95/00/573279500.db2.gz HDYOECPRBWVCNC-RQJHMYQMSA-N 0 0 185.248 0.926 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2ncco2)CC[NH2+]1 74242632 573279513 /nfs/dbraw/zinc/27/95/13/573279513.db2.gz BXTBYJMMCMNALJ-RNFRBKRXSA-N 0 0 196.206 0.595 10 0 ACAERN CCc1onc(CNC)c1C(=O)OC 259605655 573279528 /nfs/dbraw/zinc/27/95/28/573279528.db2.gz GTRRLOHYAFVTLW-UHFFFAOYSA-N 0 0 198.222 0.743 10 0 ACAERN Cn1cc(C[C@H](O)C(F)(F)F)nn1 236076391 573279534 /nfs/dbraw/zinc/27/95/34/573279534.db2.gz NALIFCNZZCITRB-YFKPBYRVSA-N 0 0 195.144 0.281 10 0 ACAERN CC[C@@H](O)COC[C@H]1CCCO1 50182169 573280782 /nfs/dbraw/zinc/28/07/82/573280782.db2.gz MGTIOKIUSZSOSZ-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1n[nH]cc1[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 74244969 573280789 /nfs/dbraw/zinc/28/07/89/573280789.db2.gz YPSOTNCDQSBOKG-SFYZADRCSA-N 0 0 195.222 0.596 10 0 ACAERN Cn1nccc1[C@@H](O)C1(O)CCCC1 236082295 573280818 /nfs/dbraw/zinc/28/08/18/573280818.db2.gz CKNLBIXQBUSLJI-SECBINFHSA-N 0 0 196.250 0.759 10 0 ACAERN Cc1nc([C@@H]2CC(=O)CCN2)nn1C 74246462 573280841 /nfs/dbraw/zinc/28/08/41/573280841.db2.gz MONSMIQCJMHELH-QMMMGPOBSA-N 0 0 194.238 0.117 10 0 ACAERN CCN1C[C@H](CO)COC1=O 259401467 573280843 /nfs/dbraw/zinc/28/08/43/573280843.db2.gz RMSWPRKBIZGVNE-ZCFIWIBFSA-N 0 0 159.185 0.067 10 0 ACAERN O[C@H]1COC[C@H]1c1ccncc1F 687969073 573280870 /nfs/dbraw/zinc/28/08/70/573280870.db2.gz GAMQJOJUZJJFEA-CBAPKCEASA-N 0 0 183.182 0.695 10 0 ACAERN CN(N)C(=S)c1ccc(O)cc1 238332157 573280873 /nfs/dbraw/zinc/28/08/73/573280873.db2.gz KJEWZUSHHMSSMQ-UHFFFAOYSA-N 0 0 182.248 0.873 10 0 ACAERN Cc1oncc1[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1 74242762 573280903 /nfs/dbraw/zinc/28/09/03/573280903.db2.gz VOGFYKCPRIDSET-JGVFFNPUSA-N 0 0 196.206 0.861 10 0 ACAERN COCc1nc(C)c([C@@H](C)O)[nH]1 238332190 573280905 /nfs/dbraw/zinc/28/09/05/573280905.db2.gz OFSFAGBNNXHQOE-ZCFIWIBFSA-N 0 0 170.212 0.918 10 0 ACAERN CC[C@@H](O)C1CCS(=O)(=O)CC1 86166506 573280927 /nfs/dbraw/zinc/28/09/27/573280927.db2.gz AVKDIWRGGSEHJL-MRVPVSSYSA-N 0 0 192.280 0.582 10 0 ACAERN O[C@H]1CCOC[C@@]12CCCOC2 105715523 573280960 /nfs/dbraw/zinc/28/09/60/573280960.db2.gz NKPUTDFGQJRJQG-IUCAKERBSA-N 0 0 172.224 0.564 10 0 ACAERN Cc1nc(Cl)c(N)n1C 105726381 573280998 /nfs/dbraw/zinc/28/09/98/573280998.db2.gz KABHREJKLSSTHV-UHFFFAOYSA-N 0 0 145.593 0.964 10 0 ACAERN CCCC(=O)CN1CCOC1=O 50184829 573281002 /nfs/dbraw/zinc/28/10/02/573281002.db2.gz LUUBBKJXHYHQPV-UHFFFAOYSA-N 0 0 171.196 0.808 10 0 ACAERN Cc1nn(C)cc1-c1nsc(N)n1 74244408 573281043 /nfs/dbraw/zinc/28/10/43/573281043.db2.gz ROVYWZDLPAEVJA-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN CNc1ccc(C)c2c1C(=O)NC2=O 238332142 573281049 /nfs/dbraw/zinc/28/10/49/573281049.db2.gz PQPHTCOKSNJGTH-UHFFFAOYSA-N 0 0 190.202 0.920 10 0 ACAERN Cn1ncnc1C[C@@H](O)[C@H]1CC1(C)C 236082235 573281050 /nfs/dbraw/zinc/28/10/50/573281050.db2.gz YTCUKSWITWALLM-HTQZYQBOSA-N 0 0 195.266 0.765 10 0 ACAERN CC[C@H]1N[C@H](C(F)(F)F)CNC1=O 74242879 573281057 /nfs/dbraw/zinc/28/10/57/573281057.db2.gz GFMOARJUGXRBLN-UHNVWZDZSA-N 0 0 196.172 0.415 10 0 ACAERN COC(=O)[C@@H]1CCC=C[C@H]1CO 238331767 573281076 /nfs/dbraw/zinc/28/10/76/573281076.db2.gz BTQDOTJAIOWQNQ-JGVFFNPUSA-N 0 0 170.208 0.734 10 0 ACAERN CO[C@@H]1C[C@@H](NC(C)=O)C[C@@H](C)O1 238333001 573281087 /nfs/dbraw/zinc/28/10/87/573281087.db2.gz VEZXUNDSHWGPDV-YEPSODPASA-N 0 0 187.239 0.663 10 0 ACAERN O=Cc1ccc(CN2CC[C@H](O)C2)o1 74245141 573281109 /nfs/dbraw/zinc/28/11/09/573281109.db2.gz FFUQYMTXSLLXEZ-QMMMGPOBSA-N 0 0 195.218 0.659 10 0 ACAERN Cn1nccc1[C@@H](O)[C@@H](O)C(C)(C)C 236082884 573281111 /nfs/dbraw/zinc/28/11/11/573281111.db2.gz HDDOSUVBZVGCFQ-RKDXNWHRSA-N 0 0 198.266 0.861 10 0 ACAERN Nc1cc(C(=O)NCCCF)ccn1 308537905 573281116 /nfs/dbraw/zinc/28/11/16/573281116.db2.gz LTJHKHAQTMTIAR-UHFFFAOYSA-N 0 0 197.213 0.753 10 0 ACAERN CC[C@@H]1N[C@H](c2ncco2)CNC1=O 74244928 573281127 /nfs/dbraw/zinc/28/11/27/573281127.db2.gz HPGNBXCBRDAWKL-BQBZGAKWSA-N 0 0 195.222 0.214 10 0 ACAERN CON(CCO)Cc1ccnc(N)c1 308539853 573281129 /nfs/dbraw/zinc/28/11/29/573281129.db2.gz UGNLGPUGFBVRDW-UHFFFAOYSA-N 0 0 197.238 0.020 10 0 ACAERN Cc1ccc([C@H]2COC[C@H]2O)cn1 687969370 573281158 /nfs/dbraw/zinc/28/11/58/573281158.db2.gz HKVBHKACEFDVNS-NXEZZACHSA-N 0 0 179.219 0.865 10 0 ACAERN Cc1ncoc1[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1 74242755 573281172 /nfs/dbraw/zinc/28/11/72/573281172.db2.gz MBWAGQJECZVBPG-NKWVEPMBSA-N 0 0 196.206 0.861 10 0 ACAERN COC(=O)NC[C@](C)(O)c1ccco1 585206787 573281175 /nfs/dbraw/zinc/28/11/75/573281175.db2.gz KQDXQZGQXGBMQH-VIFPVBQESA-N 0 0 199.206 0.843 10 0 ACAERN CCn1[nH]c(=O)c2c1COCC2 258620201 573281185 /nfs/dbraw/zinc/28/11/85/573281185.db2.gz WQQJBEKLXKYJLP-UHFFFAOYSA-N 0 0 168.196 0.681 10 0 ACAERN Cn1cc(C[C@H]2CCC[C@@H](O)C2)nn1 236085647 573281225 /nfs/dbraw/zinc/28/12/25/573281225.db2.gz KIZUEURQQPRINO-PSASIEDQSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1cc(C[C@]2(C)CC[C@@H](O)C2)nn1 236089434 573281261 /nfs/dbraw/zinc/28/12/61/573281261.db2.gz CNJVFYHWUSWEOP-ZJUUUORDSA-N 0 0 195.266 0.909 10 0 ACAERN NNc1nc(C2CCC2)c[nH]1 259066207 573281290 /nfs/dbraw/zinc/28/12/90/573281290.db2.gz KEXUJUCPINUNBC-UHFFFAOYSA-N 0 0 152.201 0.963 10 0 ACAERN Cc1n[nH]cc1[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 74244964 573281292 /nfs/dbraw/zinc/28/12/92/573281292.db2.gz YPSOTNCDQSBOKG-HTQZYQBOSA-N 0 0 195.222 0.596 10 0 ACAERN CN1c2ccoc2NC[C@@H]1CC(N)=O 74244853 573281305 /nfs/dbraw/zinc/28/13/05/573281305.db2.gz HYBQTVRLTGDTME-LURJTMIESA-N 0 0 195.222 0.385 10 0 ACAERN [O-]C1=NC([C@H]2CCC[NH2+]2)N=C1 105864861 573281574 /nfs/dbraw/zinc/28/15/74/573281574.db2.gz MGDLZBZBXBTFLG-RXMQYKEDSA-N 0 0 153.185 0.540 10 0 ACAERN Cc1coc([C@@H]2CNC(=O)[C@H](C)N2)n1 74244911 573281581 /nfs/dbraw/zinc/28/15/81/573281581.db2.gz AGPFJNMBBLZUDV-BQBZGAKWSA-N 0 0 195.222 0.132 10 0 ACAERN CN(C)c1nccc(-n2ccnc2)n1 82924654 573281586 /nfs/dbraw/zinc/28/15/86/573281586.db2.gz IGYINNOYRSURLB-UHFFFAOYSA-N 0 0 189.222 0.728 10 0 ACAERN C[N@@H+]1CC[C@H](C2(C(=O)[O-])COC2)C1 259065904 573281590 /nfs/dbraw/zinc/28/15/90/573281590.db2.gz BUFILXVGZWDRMA-ZETCQYMHSA-N 0 0 185.223 0.039 10 0 ACAERN CC[C@@H]1N[C@@H](c2ncco2)CNC1=O 74244925 573281592 /nfs/dbraw/zinc/28/15/92/573281592.db2.gz HPGNBXCBRDAWKL-NKWVEPMBSA-N 0 0 195.222 0.214 10 0 ACAERN Cc1nn(C)cc1-c1nc(N)ns1 74244400 573281608 /nfs/dbraw/zinc/28/16/08/573281608.db2.gz BMXLYFYGHFSJOC-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN C[C@@H](CCO)[C@H]1CCCNC1=O 215130380 573281611 /nfs/dbraw/zinc/28/16/11/573281611.db2.gz HPVBDVLSUXFRLJ-JGVFFNPUSA-N 0 0 171.240 0.531 10 0 ACAERN Cn1nccc1[C@H](O)C1(O)CCCC1 236088649 573281673 /nfs/dbraw/zinc/28/16/73/573281673.db2.gz CKNLBIXQBUSLJI-VIFPVBQESA-N 0 0 196.250 0.759 10 0 ACAERN COC(=O)c1c(O)cc(C=O)cc1O 238332607 573281697 /nfs/dbraw/zinc/28/16/97/573281697.db2.gz SQKGGLVEVPTNTQ-UHFFFAOYSA-N 0 0 196.158 0.697 10 0 ACAERN Cc1cn(C)nc1-c1nc(N)ns1 74244403 573281712 /nfs/dbraw/zinc/28/17/12/573281712.db2.gz UGZYZEJPCJUVED-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN COC(=O)[C@@H]1CCCC[C@H]1NC#N 238332546 573281743 /nfs/dbraw/zinc/28/17/43/573281743.db2.gz YSDCNLULJSCNAB-HTQZYQBOSA-N 0 0 182.223 0.789 10 0 ACAERN Cn1ccc(C[C@@H]2COCCC2=O)n1 236087003 573281745 /nfs/dbraw/zinc/28/17/45/573281745.db2.gz UZVFGRPLHUYOOV-MRVPVSSYSA-N 0 0 194.234 0.568 10 0 ACAERN Cn1nncc1[C@H](O)[C@H](O)C(C)(C)C 236082292 573281769 /nfs/dbraw/zinc/28/17/69/573281769.db2.gz CLDYWSKVGATBKO-YUMQZZPRSA-N 0 0 199.254 0.256 10 0 ACAERN Cc1coc([C@H]2CNC(=O)[C@H](C)N2)n1 74244912 573281810 /nfs/dbraw/zinc/28/18/10/573281810.db2.gz AGPFJNMBBLZUDV-NKWVEPMBSA-N 0 0 195.222 0.132 10 0 ACAERN COC(=O)c1c(NN)cccc1OC 238331936 573281852 /nfs/dbraw/zinc/28/18/52/573281852.db2.gz AUONOWRSKPHKIV-UHFFFAOYSA-N 0 0 196.206 0.767 10 0 ACAERN Cc1cc([C@@H]2COC[C@H]2O)sn1 687969340 573281854 /nfs/dbraw/zinc/28/18/54/573281854.db2.gz HDYOECPRBWVCNC-RNFRBKRXSA-N 0 0 185.248 0.926 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2cn[nH]c2)CC[NH2+]1 74244880 573281885 /nfs/dbraw/zinc/28/18/85/573281885.db2.gz AXEPBQSTCYOPOD-HTRCEHHLSA-N 0 0 195.222 0.330 10 0 ACAERN CC(=O)OC[C@@H](C)O[C@H](C)CO 238435034 573281907 /nfs/dbraw/zinc/28/19/07/573281907.db2.gz AUPGELNVYRJHAA-RNFRBKRXSA-N 0 0 176.212 0.335 10 0 ACAERN CN[C@@H]1CCNCC1(F)F 238331841 573281950 /nfs/dbraw/zinc/28/19/50/573281950.db2.gz SUDTXEUYOBGYEY-RXMQYKEDSA-N 0 0 150.172 0.203 10 0 ACAERN CN1c2cccc(O)c2C[C@H]1CON 258276651 573281954 /nfs/dbraw/zinc/28/19/54/573281954.db2.gz SYENOYVYYIWRMV-ZETCQYMHSA-N 0 0 194.234 0.643 10 0 ACAERN Cc1cccc([C@H](O)[C@@H]([NH3+])C(=O)[O-])c1 74245105 573281966 /nfs/dbraw/zinc/28/19/66/573281966.db2.gz UDVGBKZBCONBER-BDAKNGLRSA-N 0 0 195.218 0.440 10 0 ACAERN Cc1nocc1[C@H]1CNC(=O)[C@@H](C)N1 74244909 573281983 /nfs/dbraw/zinc/28/19/83/573281983.db2.gz WZCHPSQHNLBWGH-HTRCEHHLSA-N 0 0 195.222 0.132 10 0 ACAERN COCc1coc(CO)c1 238331803 573281985 /nfs/dbraw/zinc/28/19/85/573281985.db2.gz MHNDYEOTAAPWJH-UHFFFAOYSA-N 0 0 142.154 0.918 10 0 ACAERN Cn1nccc1[C@H](O)[C@@H](O)C1CC1 236089112 573282012 /nfs/dbraw/zinc/28/20/12/573282012.db2.gz VFVUXDJQULUIGG-IUCAKERBSA-N 0 0 182.223 0.224 10 0 ACAERN CC1([C@H]2OC(=N)NC2=O)CCC1 686127925 573283562 /nfs/dbraw/zinc/28/35/62/573283562.db2.gz YQXANFYMDAKAPK-YFKPBYRVSA-N 0 0 168.196 0.626 10 0 ACAERN Cn1ccc([C@H](O)[C@@H](O)C(C)(C)C)n1 236081068 573283565 /nfs/dbraw/zinc/28/35/65/573283565.db2.gz MLFQRSCEFAPSPO-DTWKUNHWSA-N 0 0 198.266 0.861 10 0 ACAERN Cn1nncc1[C@H](O)[C@@H]1CC1(C)C 236082143 573283588 /nfs/dbraw/zinc/28/35/88/573283588.db2.gz HTTSVVNRSBBBEB-POYBYMJQSA-N 0 0 181.239 0.895 10 0 ACAERN Cn1cc2c(n1)[C@@H](CC(=O)[O-])[NH2+]CC2 74244856 573283593 /nfs/dbraw/zinc/28/35/93/573283593.db2.gz WALAEANLPVEFCF-SSDOTTSWSA-N 0 0 195.222 0.082 10 0 ACAERN Cn1cc(C[C@H]2CCCC[C@H]2O)nn1 236085544 573283595 /nfs/dbraw/zinc/28/35/95/573283595.db2.gz OJDYMONYFMGJEQ-PSASIEDQSA-N 0 0 195.266 0.909 10 0 ACAERN CC(=O)CN1C[C@H](C)N(C)C1=O 259403876 573283600 /nfs/dbraw/zinc/28/36/00/573283600.db2.gz KNAORMWBYPWLTL-LURJTMIESA-N 0 0 170.212 0.331 10 0 ACAERN CCCCN(C)C[C@@H]([NH3+])CC(=O)[O-] 258619234 573283638 /nfs/dbraw/zinc/28/36/38/573283638.db2.gz JIURYRNWDGXZLG-QMMMGPOBSA-N 0 0 188.271 0.520 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](c2cn[nH]c2)CC[NH2+]1 74244879 573283641 /nfs/dbraw/zinc/28/36/41/573283641.db2.gz AXEPBQSTCYOPOD-XPUUQOCRSA-N 0 0 195.222 0.330 10 0 ACAERN C[C@@H](CC(=O)[O-])C[NH+]1CCC1 259069923 573283643 /nfs/dbraw/zinc/28/36/43/573283643.db2.gz BXVLRMQAVWDWAX-ZETCQYMHSA-N 0 0 157.213 0.803 10 0 ACAERN CNC(=O)C1=NNC[C@H]1c1ccco1 238331867 573283648 /nfs/dbraw/zinc/28/36/48/573283648.db2.gz CZRYDSHTCUWEDR-XPUUQOCRSA-N 0 0 193.206 0.944 10 0 ACAERN Cn1ccc(C[C@H]2COCC[C@H]2O)n1 236090414 573283660 /nfs/dbraw/zinc/28/36/60/573283660.db2.gz HPNADHGRBCIYQF-WCBMZHEXSA-N 0 0 196.250 0.360 10 0 ACAERN Cn1cc(Cn2cnc(C=O)c2)cn1 236092806 573283667 /nfs/dbraw/zinc/28/36/67/573283667.db2.gz CTQCAGHSZMJAGX-UHFFFAOYSA-N 0 0 190.206 0.477 10 0 ACAERN Cn1ncc2c1CC[NH2+][C@@H]2CC(=O)[O-] 74244861 573283687 /nfs/dbraw/zinc/28/36/87/573283687.db2.gz MFKYTRBLMHUHED-SSDOTTSWSA-N 0 0 195.222 0.082 10 0 ACAERN C[N@H+]1[C@H]2CCC[C@@H]1C[C@H]2C(=O)[O-] 238332005 573283721 /nfs/dbraw/zinc/28/37/21/573283721.db2.gz HEBHFOMJSXBFOC-PRJMDXOYSA-N 0 0 169.224 0.944 10 0 ACAERN COC(=O)NC[C@@](C)(O)c1ccco1 585206786 573283728 /nfs/dbraw/zinc/28/37/28/573283728.db2.gz KQDXQZGQXGBMQH-SECBINFHSA-N 0 0 199.206 0.843 10 0 ACAERN Cn1nccc1[C@@H](O)C(C)(C)O 236082196 573283756 /nfs/dbraw/zinc/28/37/56/573283756.db2.gz RCRAGTOULOHWHI-SSDOTTSWSA-N 0 0 170.212 0.224 10 0 ACAERN Cn1ccc([C@@H](O)[C@@H](O)C(C)(C)C)n1 236080694 573283779 /nfs/dbraw/zinc/28/37/79/573283779.db2.gz MLFQRSCEFAPSPO-RKDXNWHRSA-N 0 0 198.266 0.861 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2cn[nH]c2)CC[NH2+]1 74244882 573283783 /nfs/dbraw/zinc/28/37/83/573283783.db2.gz AXEPBQSTCYOPOD-POYBYMJQSA-N 0 0 195.222 0.330 10 0 ACAERN Cc1nonc1CNCC(F)F 147585268 573283786 /nfs/dbraw/zinc/28/37/86/573283786.db2.gz JTIGDWHZWPPLFR-UHFFFAOYSA-N 0 0 177.154 0.733 10 0 ACAERN CN(C)c1ccc2c(nnn2C)c1N 238331804 573283794 /nfs/dbraw/zinc/28/37/94/573283794.db2.gz ZTFKZUVSXZJDRE-UHFFFAOYSA-N 0 0 191.238 0.617 10 0 ACAERN Cn1cc2c(n1)[C@H](CC(=O)[O-])[NH2+]CC2 74244855 573283816 /nfs/dbraw/zinc/28/38/16/573283816.db2.gz WALAEANLPVEFCF-ZETCQYMHSA-N 0 0 195.222 0.082 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2ncnn2C)N1 74246535 573283830 /nfs/dbraw/zinc/28/38/30/573283830.db2.gz ZDVVBUSJFWVCNT-XPUUQOCRSA-N 0 0 194.238 0.197 10 0 ACAERN COC[C@H]1C=C[C@H](O)CC1 238331665 573283832 /nfs/dbraw/zinc/28/38/32/573283832.db2.gz LUGAWDCLNXDBQI-YUMQZZPRSA-N 0 0 142.198 0.960 10 0 ACAERN CCOC(=O)NCC[S@](C)=O 123964216 573283878 /nfs/dbraw/zinc/28/38/78/573283878.db2.gz WKXKCCBYUQXAGW-LLVKDONJSA-N 0 0 179.241 0.111 10 0 ACAERN Cc1nocc1[C@@H]1CNC(=O)[C@H](C)N1 74244905 573283879 /nfs/dbraw/zinc/28/38/79/573283879.db2.gz WZCHPSQHNLBWGH-XPUUQOCRSA-N 0 0 195.222 0.132 10 0 ACAERN Cc1noc([C@H]2CC(=O)C[C@@H](C)N2)n1 74244989 573283945 /nfs/dbraw/zinc/28/39/45/573283945.db2.gz BHGQACHKGXXVLQ-SVGQVSJJSA-N 0 0 195.222 0.760 10 0 ACAERN Cc1nc2c([nH]1)[C@H](CC(=O)[O-])[NH2+]CC2 74244864 573283959 /nfs/dbraw/zinc/28/39/59/573283959.db2.gz MNLPHIORSXWWGQ-ZETCQYMHSA-N 0 0 195.222 0.380 10 0 ACAERN C[NH2+][C@@H]([C@@H](N)C(=O)[O-])C(C)(C)C 259403668 573283961 /nfs/dbraw/zinc/28/39/61/573283961.db2.gz MUVYRVUYQAMNEC-RITPCOANSA-N 0 0 174.244 0.032 10 0 ACAERN COC(=O)[C@H](C)NC1(CO)CCC1 129408995 573283969 /nfs/dbraw/zinc/28/39/69/573283969.db2.gz HYFFPSPHDJZQPG-ZETCQYMHSA-N 0 0 187.239 0.053 10 0 ACAERN CC(=O)C(=O)NCc1ccc[nH]1 259069347 573284010 /nfs/dbraw/zinc/28/40/10/573284010.db2.gz XAEQBICAMIPUKO-UHFFFAOYSA-N 0 0 166.180 0.220 10 0 ACAERN COC(=O)c1c(O)ccc(C=O)c1O 238332887 573284016 /nfs/dbraw/zinc/28/40/16/573284016.db2.gz ZPNFVMVRDKHYBK-UHFFFAOYSA-N 0 0 196.158 0.697 10 0 ACAERN C=C(C)[C@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 158899097 573284018 /nfs/dbraw/zinc/28/40/18/573284018.db2.gz PCJCTIJDDBWHHQ-BDAKNGLRSA-N 0 0 199.250 0.784 10 0 ACAERN Cn1nccc1NC(=O)n1ccnc1 236093712 573284037 /nfs/dbraw/zinc/28/40/37/573284037.db2.gz ROHBFMZGSOWCHS-UHFFFAOYSA-N 0 0 191.194 0.697 10 0 ACAERN Nc1oncc1C(=O)N1CCC1 258490323 573284048 /nfs/dbraw/zinc/28/40/48/573284048.db2.gz JYYQMBWGAMCZSD-UHFFFAOYSA-N 0 0 167.168 0.103 10 0 ACAERN CC[C@@H]1N[C@H](C(F)(F)F)CNC1=O 74242880 573284373 /nfs/dbraw/zinc/28/43/73/573284373.db2.gz GFMOARJUGXRBLN-WHFBIAKZSA-N 0 0 196.172 0.415 10 0 ACAERN COCc1nc(C)c([C@H](C)O)[nH]1 238332199 573284378 /nfs/dbraw/zinc/28/43/78/573284378.db2.gz OFSFAGBNNXHQOE-LURJTMIESA-N 0 0 170.212 0.918 10 0 ACAERN Cn1cc(Cc2cccnc2N)nn1 236091036 573284400 /nfs/dbraw/zinc/28/44/00/573284400.db2.gz OYWVNGKRVSONDH-UHFFFAOYSA-N 0 0 189.222 0.383 10 0 ACAERN Cc1nc([C@@H]2CC(=O)C[C@@H](C)N2)no1 74244993 573284420 /nfs/dbraw/zinc/28/44/20/573284420.db2.gz UVBQAXXULZQERM-XRGYYRRGSA-N 0 0 195.222 0.760 10 0 ACAERN Cn1cc(C[C@H]2CC[C@H](O)C2)nn1 236086072 573284425 /nfs/dbraw/zinc/28/44/25/573284425.db2.gz HQCGKCGTXUENNJ-APPZFPTMSA-N 0 0 181.239 0.519 10 0 ACAERN Cc1nc([C@@H]2CC[NH2+]C2)c(C(=O)[O-])o1 74242715 573284426 /nfs/dbraw/zinc/28/44/26/573284426.db2.gz KQLWICSBJZQBBC-ZCFIWIBFSA-N 0 0 196.206 0.758 10 0 ACAERN Cn1cc(C[C@H]2CC[C@@H](O)C2)nn1 236085952 573284442 /nfs/dbraw/zinc/28/44/42/573284442.db2.gz HQCGKCGTXUENNJ-VXNVDRBHSA-N 0 0 181.239 0.519 10 0 ACAERN Cc1noc([C@H]2CC(=O)C[C@H](C)N2)n1 74244985 573284446 /nfs/dbraw/zinc/28/44/46/573284446.db2.gz BHGQACHKGXXVLQ-YLWLKBPMSA-N 0 0 195.222 0.760 10 0 ACAERN CN(N)C(=S)c1ccccc1O 238332177 573284461 /nfs/dbraw/zinc/28/44/61/573284461.db2.gz PTJBPWICDDWYNY-UHFFFAOYSA-N 0 0 182.248 0.873 10 0 ACAERN Cn1nccc1[C@@H](O)[C@@H](O)C1CC1 236082901 573284469 /nfs/dbraw/zinc/28/44/69/573284469.db2.gz VFVUXDJQULUIGG-DTWKUNHWSA-N 0 0 182.223 0.224 10 0 ACAERN Cn1cc(C[C@H]2CCCC[C@@H]2O)nn1 236085434 573284483 /nfs/dbraw/zinc/28/44/83/573284483.db2.gz OJDYMONYFMGJEQ-SCZZXKLOSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1ccc([C@H](O)[C@H](O)C(C)(C)C)n1 236081073 573284496 /nfs/dbraw/zinc/28/44/96/573284496.db2.gz MLFQRSCEFAPSPO-IUCAKERBSA-N 0 0 198.266 0.861 10 0 ACAERN Cc1cccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])c1 74245106 573284506 /nfs/dbraw/zinc/28/45/06/573284506.db2.gz UDVGBKZBCONBER-RKDXNWHRSA-N 0 0 195.218 0.440 10 0 ACAERN CN1c2cocc2NC[C@@H]1CC(N)=O 74244852 573284554 /nfs/dbraw/zinc/28/45/54/573284554.db2.gz WPYKTDXAPLVSSJ-LURJTMIESA-N 0 0 195.222 0.385 10 0 ACAERN Nc1ccnc(N2CCC[C@@H](O)C2)n1 74246473 573284563 /nfs/dbraw/zinc/28/45/63/573284563.db2.gz BOFGOPNIJHNUNL-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN COC[C@H]1C=C[C@@H](O)CC1 238331821 573284584 /nfs/dbraw/zinc/28/45/84/573284584.db2.gz LUGAWDCLNXDBQI-JGVFFNPUSA-N 0 0 142.198 0.960 10 0 ACAERN Cn1ccc(C[C@H]2COCC[C@@H]2O)n1 236090376 573284631 /nfs/dbraw/zinc/28/46/31/573284631.db2.gz HPNADHGRBCIYQF-WPRPVWTQSA-N 0 0 196.250 0.360 10 0 ACAERN CC[C@@H](O)[C@@H]1CCCS(=O)(=O)C1 86166640 573284693 /nfs/dbraw/zinc/28/46/93/573284693.db2.gz HTUVDASAQNOKCC-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN Cn1ccc(C[C@H]2COCCC2=O)n1 236090339 573284713 /nfs/dbraw/zinc/28/47/13/573284713.db2.gz UZVFGRPLHUYOOV-QMMMGPOBSA-N 0 0 194.234 0.568 10 0 ACAERN CO[C@H]1C(=O)[C@H]2CC[C@@H]1O2 197270199 573284720 /nfs/dbraw/zinc/28/47/20/573284720.db2.gz ZGCIEDLJNPXDSA-JCGDXUMPSA-N 0 0 142.154 0.132 10 0 ACAERN CN1C(=O)[C@H](N)c2cccc(F)c21 105901668 573284747 /nfs/dbraw/zinc/28/47/47/573284747.db2.gz OPBUFDUGLJLALO-SSDOTTSWSA-N 0 0 180.182 0.802 10 0 ACAERN C[C@@H]1CC(=O)C[C@H](c2nncn2C)N1 74246536 573284753 /nfs/dbraw/zinc/28/47/53/573284753.db2.gz QNKLPUIYZRTORE-HTRCEHHLSA-N 0 0 194.238 0.197 10 0 ACAERN CN1c2cccc(O)c2C[C@@H]1CON 258276649 573284755 /nfs/dbraw/zinc/28/47/55/573284755.db2.gz SYENOYVYYIWRMV-SSDOTTSWSA-N 0 0 194.234 0.643 10 0 ACAERN Cn1cc([C@H]2CC[C@H](C(=O)[O-])[NH2+]2)cn1 74244971 573284785 /nfs/dbraw/zinc/28/47/85/573284785.db2.gz YGJITSHMOLFEAG-HTQZYQBOSA-N 0 0 195.222 0.298 10 0 ACAERN Cn1nccc1[C@H](O)[C@H](O)C1CC1 236089240 573284795 /nfs/dbraw/zinc/28/47/95/573284795.db2.gz VFVUXDJQULUIGG-BDAKNGLRSA-N 0 0 182.223 0.224 10 0 ACAERN Cc1nocc1[C@@H]1CNC(=O)[C@@H](C)N1 74244908 573284804 /nfs/dbraw/zinc/28/48/04/573284804.db2.gz WZCHPSQHNLBWGH-SVRRBLITSA-N 0 0 195.222 0.132 10 0 ACAERN COCCc1nc(N)nc(Cl)n1 238332883 573284806 /nfs/dbraw/zinc/28/48/06/573284806.db2.gz FGMVJBNLDIZOKY-UHFFFAOYSA-N 0 0 188.618 0.296 10 0 ACAERN CC1(C)N[C@H](C(F)(F)F)CNC1=O 74242875 573284812 /nfs/dbraw/zinc/28/48/12/573284812.db2.gz HIMSGZJNBSAWCB-BYPYZUCNSA-N 0 0 196.172 0.415 10 0 ACAERN COC(=O)c1c(OC)noc1N 238331715 573284816 /nfs/dbraw/zinc/28/48/16/573284816.db2.gz APEUVPXSEZTVHL-UHFFFAOYSA-N 0 0 172.140 0.052 10 0 ACAERN NOCCCC(F)F 688732337 573284856 /nfs/dbraw/zinc/28/48/56/573284856.db2.gz XZTVOAHGXLCFQC-UHFFFAOYSA-N 0 0 125.118 0.922 10 0 ACAERN Cn1cc2c(n1)CC[NH2+][C@H]2CC(=O)[O-] 74244870 573284869 /nfs/dbraw/zinc/28/48/69/573284869.db2.gz DMTATCFGIPVGNH-QMMMGPOBSA-N 0 0 195.222 0.082 10 0 ACAERN COCCCCC(=O)CO 238332405 573285022 /nfs/dbraw/zinc/28/50/22/573285022.db2.gz IPCLXDNPNAWOEV-UHFFFAOYSA-N 0 0 146.186 0.365 10 0 ACAERN CC(C)C[C@]1(CO)CCNC1=O 215130163 573285029 /nfs/dbraw/zinc/28/50/29/573285029.db2.gz NWZDQMRFTNDVIS-VIFPVBQESA-N 0 0 171.240 0.531 10 0 ACAERN CNC(=O)CSn1ccc(=O)cc1 238331921 573285030 /nfs/dbraw/zinc/28/50/30/573285030.db2.gz MAYHOZTVTAALTE-UHFFFAOYSA-N 0 0 198.247 0.091 10 0 ACAERN CNc1nnc(-c2cccnc2)n1C 116480080 573285032 /nfs/dbraw/zinc/28/50/32/573285032.db2.gz LGRVYISMFKTTPL-UHFFFAOYSA-N 0 0 189.222 0.919 10 0 ACAERN CCCC(=O)CN1C(=O)CCC1=O 50184669 573285037 /nfs/dbraw/zinc/28/50/37/573285037.db2.gz XHZQTOFMBPWDQJ-UHFFFAOYSA-N 0 0 183.207 0.505 10 0 ACAERN Cc1noc([C@@H]2CC(=O)C[C@@H](C)N2)n1 74244987 573285050 /nfs/dbraw/zinc/28/50/50/573285050.db2.gz BHGQACHKGXXVLQ-XRGYYRRGSA-N 0 0 195.222 0.760 10 0 ACAERN CCC(F)(F)CON 259067436 573285052 /nfs/dbraw/zinc/28/50/52/573285052.db2.gz BVWLBAHRQWTHRF-UHFFFAOYSA-N 0 0 125.118 0.922 10 0 ACAERN CO[C@@H](C)[C@@](C)(O)Cc1cnn(C)n1 308533622 573285057 /nfs/dbraw/zinc/28/50/57/573285057.db2.gz RFUJEBIWAGEYTH-CBAPKCEASA-N 0 0 199.254 0.144 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2cn[nH]c2)CC[NH2+]1 74244878 573285068 /nfs/dbraw/zinc/28/50/68/573285068.db2.gz AXEPBQSTCYOPOD-SVRRBLITSA-N 0 0 195.222 0.330 10 0 ACAERN CC[C@H]1N[C@H](c2cnco2)CNC1=O 74244920 573285080 /nfs/dbraw/zinc/28/50/80/573285080.db2.gz SWUWPEAYAWBCIC-RQJHMYQMSA-N 0 0 195.222 0.214 10 0 ACAERN COc1nc(CN)oc1-c1cnco1 74245422 573285087 /nfs/dbraw/zinc/28/50/87/573285087.db2.gz IAWRVEJWUPHGLB-UHFFFAOYSA-N 0 0 195.178 0.797 10 0 ACAERN C[C@@H](CCO)[C@@H]1CCCNC1=O 215130282 573285088 /nfs/dbraw/zinc/28/50/88/573285088.db2.gz HPVBDVLSUXFRLJ-YUMQZZPRSA-N 0 0 171.240 0.531 10 0 ACAERN Cc1oncc1[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 74242763 573285116 /nfs/dbraw/zinc/28/51/16/573285116.db2.gz VOGFYKCPRIDSET-HTQZYQBOSA-N 0 0 196.206 0.861 10 0 ACAERN O=C([O-])c1ccccc1C1=[NH+]CCN1 116438141 573285120 /nfs/dbraw/zinc/28/51/20/573285120.db2.gz HHCYLDWTHIPYMV-UHFFFAOYSA-N 0 0 190.202 0.735 10 0 ACAERN CN(C)Cc1cccc(C=O)n1 238332243 573285181 /nfs/dbraw/zinc/28/51/81/573285181.db2.gz SFBJWSFFYLALSA-UHFFFAOYSA-N 0 0 164.208 0.956 10 0 ACAERN CC(=O)C(=O)NC1CCC1 259069311 573285197 /nfs/dbraw/zinc/28/51/97/573285197.db2.gz WZMJJPMSIUGENG-UHFFFAOYSA-N 0 0 141.170 0.244 10 0 ACAERN CCCC(=O)Cn1cccnc1=O 50184693 573285200 /nfs/dbraw/zinc/28/52/00/573285200.db2.gz UDEUPXBBHKPWAZ-UHFFFAOYSA-N 0 0 180.207 0.613 10 0 ACAERN CCOC(=O)c1cnc(C)n1COC 308533874 573285229 /nfs/dbraw/zinc/28/52/29/573285229.db2.gz RJDWMNQQCQBJIW-UHFFFAOYSA-N 0 0 198.222 0.972 10 0 ACAERN Cc1coc([C@H]2CNC(=O)[C@@H](C)N2)n1 74244915 573285243 /nfs/dbraw/zinc/28/52/43/573285243.db2.gz AGPFJNMBBLZUDV-RNFRBKRXSA-N 0 0 195.222 0.132 10 0 ACAERN O=Cc1ccc(CN2CC[C@@H](O)C2)o1 74245143 573285247 /nfs/dbraw/zinc/28/52/47/573285247.db2.gz FFUQYMTXSLLXEZ-MRVPVSSYSA-N 0 0 195.218 0.659 10 0 ACAERN Cn1cc([C@H]2CC[C@@H](C(=O)[O-])[NH2+]2)cn1 74244975 573285261 /nfs/dbraw/zinc/28/52/61/573285261.db2.gz YGJITSHMOLFEAG-SFYZADRCSA-N 0 0 195.222 0.298 10 0 ACAERN Cn1cc([C@@H]2CC[C@@H](C(=O)[O-])[NH2+]2)cn1 74244973 573285283 /nfs/dbraw/zinc/28/52/83/573285283.db2.gz YGJITSHMOLFEAG-YUMQZZPRSA-N 0 0 195.222 0.298 10 0 ACAERN C[NH2+][C@@H]([C@H](N)C(=O)[O-])C(C)(C)C 259403673 573285309 /nfs/dbraw/zinc/28/53/09/573285309.db2.gz MUVYRVUYQAMNEC-WDSKDSINSA-N 0 0 174.244 0.032 10 0 ACAERN COC(=O)[C@H]1CCCCN1C(N)=O 105994464 573285310 /nfs/dbraw/zinc/28/53/10/573285310.db2.gz DWSQAIRZDIRDLE-ZCFIWIBFSA-N 0 0 186.211 0.093 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2nncn2C)N1 74246538 573285315 /nfs/dbraw/zinc/28/53/15/573285315.db2.gz QNKLPUIYZRTORE-SVRRBLITSA-N 0 0 194.238 0.197 10 0 ACAERN COc1cccc([C@H](NN)N(C)C)c1 259067145 573285319 /nfs/dbraw/zinc/28/53/19/573285319.db2.gz DGLKRZHCGDMXNJ-SNVBAGLBSA-N 0 0 195.266 0.719 10 0 ACAERN Cc1nc2c([nH]1)[C@@H](CC(=O)[O-])[NH2+]CC2 74244862 573285331 /nfs/dbraw/zinc/28/53/31/573285331.db2.gz MNLPHIORSXWWGQ-SSDOTTSWSA-N 0 0 195.222 0.380 10 0 ACAERN Cn1cc2c(n1)CC[NH2+][C@@H]2CC(=O)[O-] 74244869 573285366 /nfs/dbraw/zinc/28/53/66/573285366.db2.gz DMTATCFGIPVGNH-MRVPVSSYSA-N 0 0 195.222 0.082 10 0 ACAERN CC1(C)[C@H]2C[C@H](O)[C@H](O)[C@@H]1C2 116467653 573285375 /nfs/dbraw/zinc/28/53/75/573285375.db2.gz IOWDWNAUUOXDKM-VGRMVHKJSA-N 0 0 156.225 0.774 10 0 ACAERN Cn1cc(C(=O)[C@@H](O)C2CC2)cn1 236100314 573285390 /nfs/dbraw/zinc/28/53/90/573285390.db2.gz NHCLTOSNFJCETC-QMMMGPOBSA-N 0 0 180.207 0.374 10 0 ACAERN Cc1ncoc1[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 74242760 573285405 /nfs/dbraw/zinc/28/54/05/573285405.db2.gz MBWAGQJECZVBPG-RQJHMYQMSA-N 0 0 196.206 0.861 10 0 ACAERN Cc1nc([C@@H]2CC(=O)C[C@H](C)N2)no1 74244990 573285416 /nfs/dbraw/zinc/28/54/16/573285416.db2.gz UVBQAXXULZQERM-XNCJUZBTSA-N 0 0 195.222 0.760 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@]12CCCOC2 86191331 573285425 /nfs/dbraw/zinc/28/54/25/573285425.db2.gz WQCXEYZDJWSKQF-XCBNKYQSSA-N 0 0 197.234 0.466 10 0 ACAERN CC[C@@H]1N[C@@H](c2cnco2)CNC1=O 74244917 573285436 /nfs/dbraw/zinc/28/54/36/573285436.db2.gz SWUWPEAYAWBCIC-NKWVEPMBSA-N 0 0 195.222 0.214 10 0 ACAERN Cc1ccc(CCN(C)CNN)o1 259069116 573285437 /nfs/dbraw/zinc/28/54/37/573285437.db2.gz LPURUYMGGAGBDB-UHFFFAOYSA-N 0 0 183.255 0.483 10 0 ACAERN Cn1cnc([C@H](N)c2ccnn2C)c1 236102618 573285441 /nfs/dbraw/zinc/28/54/41/573285441.db2.gz VOMOWOUKFROYDR-VIFPVBQESA-N 0 0 191.238 0.202 10 0 ACAERN Oc1ccc2c(c1)OC[C@H](O)C2 258490412 573285462 /nfs/dbraw/zinc/28/54/62/573285462.db2.gz KCZYTFBLZYIDHI-MRVPVSSYSA-N 0 0 166.176 0.688 10 0 ACAERN Nc1cccc2no[n+]([O-])c12 258490419 573285469 /nfs/dbraw/zinc/28/54/69/573285469.db2.gz KDFPAAUAVFZOJJ-UHFFFAOYSA-N 0 0 151.125 0.043 10 0 ACAERN Cc1cccc([C@@H](O)[C@H]([NH3+])C(=O)[O-])c1 74245104 573285490 /nfs/dbraw/zinc/28/54/90/573285490.db2.gz UDVGBKZBCONBER-DTWKUNHWSA-N 0 0 195.218 0.440 10 0 ACAERN CO[C@@H]1C[C@@](C)(NC(C)=O)CCO1 238334903 573285524 /nfs/dbraw/zinc/28/55/24/573285524.db2.gz UNCNKPGPGIXJSN-IUCAKERBSA-N 0 0 187.239 0.664 10 0 ACAERN Cn1cnc([C@H](O)C2=CCCO2)c1 236103582 573285525 /nfs/dbraw/zinc/28/55/25/573285525.db2.gz CTHITKAPJULZHE-VIFPVBQESA-N 0 0 180.207 0.758 10 0 ACAERN c1csc(=NN2CCOCC2)[nH]1 105989402 573285536 /nfs/dbraw/zinc/28/55/36/573285536.db2.gz AJCHCJNINHUDPB-UHFFFAOYSA-N 0 0 185.252 0.802 10 0 ACAERN C[C@H]1C(=O)NC(=O)CC12CCC2 86191242 573285539 /nfs/dbraw/zinc/28/55/39/573285539.db2.gz DOOALUNPIFFWNZ-LURJTMIESA-N 0 0 167.208 0.839 10 0 ACAERN Cc1nc([C@H]2CC(=O)C[C@H](C)N2)no1 74244992 573285549 /nfs/dbraw/zinc/28/55/49/573285549.db2.gz UVBQAXXULZQERM-YLWLKBPMSA-N 0 0 195.222 0.760 10 0 ACAERN C[NH2+][C@@H](CNCc1ccco1)C(=O)[O-] 258620706 573285551 /nfs/dbraw/zinc/28/55/51/573285551.db2.gz JLUBEEHIYJMAKE-QMMMGPOBSA-N 0 0 198.222 0.042 10 0 ACAERN CC[C@]1(COC)CC(=O)NC(=O)[C@H]1C 86190919 573285576 /nfs/dbraw/zinc/28/55/76/573285576.db2.gz ONRFXDOZJOUZMS-GMSGAONNSA-N 0 0 199.250 0.712 10 0 ACAERN CC(=O)N1CC[C@@H](n2ccnn2)C1 585321622 573286095 /nfs/dbraw/zinc/28/60/95/573286095.db2.gz YVTUEZBDKMKMTP-MRVPVSSYSA-N 0 0 180.211 0.071 10 0 ACAERN COC(=O)[C@]12CCC(=O)[C@@H]1CC2 238324629 573286104 /nfs/dbraw/zinc/28/61/04/573286104.db2.gz ZCOSMIOLWWZTSH-IMTBSYHQSA-N 0 0 168.192 0.919 10 0 ACAERN NO[C@H](CO)c1ccccc1 116425203 573286106 /nfs/dbraw/zinc/28/61/06/573286106.db2.gz YKKNIHJQHDILIR-MRVPVSSYSA-N 0 0 153.181 0.610 10 0 ACAERN CCCC(=O)OCO 116463203 573286135 /nfs/dbraw/zinc/28/61/35/573286135.db2.gz ZFAVADMJZHASIM-UHFFFAOYSA-N 0 0 118.132 0.280 10 0 ACAERN Cc1noc([C@@H](N)c2ccnn2C)n1 402236555 573286170 /nfs/dbraw/zinc/28/61/70/573286170.db2.gz BZRMCVRQVBKYRX-ZETCQYMHSA-N 0 0 193.210 0.160 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@@H]1C1CC1 86190987 573286187 /nfs/dbraw/zinc/28/61/87/573286187.db2.gz DQZPQAPQXJJSTI-VDTYLAMSSA-N 0 0 167.208 0.695 10 0 ACAERN CC[C@@]1(COC)CC(=O)NC(=O)[C@H]1C 86190921 573286225 /nfs/dbraw/zinc/28/62/25/573286225.db2.gz ONRFXDOZJOUZMS-XCBNKYQSSA-N 0 0 199.250 0.712 10 0 ACAERN CN1C(=S)NC(C)(C)[C@@]1(C)O 238324550 573286228 /nfs/dbraw/zinc/28/62/28/573286228.db2.gz FXFSAFMLABNQLQ-SSDOTTSWSA-N 0 0 174.269 0.293 10 0 ACAERN Cn1ccc([C@@H](NN)[C@@H]2CC2(C)C)n1 236106618 573286275 /nfs/dbraw/zinc/28/62/75/573286275.db2.gz KIKFGRPQZBZRAO-CBAPKCEASA-N 0 0 194.282 0.971 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@@]12CCOC2 86190817 573286282 /nfs/dbraw/zinc/28/62/82/573286282.db2.gz OOAPPSQNHRSWET-HZGVNTEJSA-N 0 0 183.207 0.076 10 0 ACAERN C[C@@H](N[C@H](C)c1cncs1)C(N)=O 132273123 573286290 /nfs/dbraw/zinc/28/62/90/573286290.db2.gz WIJPVUNXLAYVLK-PHDIDXHHSA-N 0 0 199.279 0.668 10 0 ACAERN COC(=O)c1cncc(O)c1F 238334265 573286346 /nfs/dbraw/zinc/28/63/46/573286346.db2.gz JQQXPTGDXNLEJD-UHFFFAOYSA-N 0 0 171.127 0.713 10 0 ACAERN Cn1cnc(C(=O)c2ccnn2C)c1 236109831 573286383 /nfs/dbraw/zinc/28/63/83/573286383.db2.gz WNFBXPJTQXUOLO-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2nccn2C)N1 74248094 573286386 /nfs/dbraw/zinc/28/63/86/573286386.db2.gz JUFLHKWHZUIZPX-CBAPKCEASA-N 0 0 193.250 0.802 10 0 ACAERN CC[C@@H]1N[C@H](c2ccc[nH]2)CNC1=O 74248022 573286421 /nfs/dbraw/zinc/28/64/21/573286421.db2.gz GLHNEPNBYOQQFP-CBAPKCEASA-N 0 0 193.250 0.554 10 0 ACAERN Cn1cnc(C(=O)c2nccn2C)c1 236109981 573286443 /nfs/dbraw/zinc/28/64/43/573286443.db2.gz HVIDYWXKWKZECU-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN COC[C@@]1(C)CC(=O)NC(=O)[C@H]1C 86191096 573286444 /nfs/dbraw/zinc/28/64/44/573286444.db2.gz SXNJFKZJDQQNOS-HZGVNTEJSA-N 0 0 185.223 0.322 10 0 ACAERN O=C1C[C@H]2COCC[C@H]2O1 258620013 573286455 /nfs/dbraw/zinc/28/64/55/573286455.db2.gz WOVCFIKLFLSCDM-NTSWFWBYSA-N 0 0 142.154 0.338 10 0 ACAERN [NH3+]CC1(c2n[n-]c(=S)o2)CCC1 259069692 573286511 /nfs/dbraw/zinc/28/65/11/573286511.db2.gz BRPDFGQXCJZQEF-UHFFFAOYSA-N 0 0 185.252 0.739 10 0 ACAERN COCC[C@]1(C)CC(=O)NC(=O)[C@@H]1C 86191037 573286550 /nfs/dbraw/zinc/28/65/50/573286550.db2.gz HZEYXUTUOQESNZ-OIBJUYFYSA-N 0 0 199.250 0.712 10 0 ACAERN COC[C@]1(C)CC(=O)NC(=O)[C@H]1C 86191092 573288013 /nfs/dbraw/zinc/28/80/13/573288013.db2.gz SXNJFKZJDQQNOS-MUWHJKNJSA-N 0 0 185.223 0.322 10 0 ACAERN Cn1ccc([C@@H](O)[C@H](O)C2CC2)n1 236108000 573288016 /nfs/dbraw/zinc/28/80/16/573288016.db2.gz UMMLWOGEKOEMJL-RKDXNWHRSA-N 0 0 182.223 0.224 10 0 ACAERN C[C@H]1CC(=O)C[C@@H](c2cncn2C)N1 74248102 573288024 /nfs/dbraw/zinc/28/80/24/573288024.db2.gz ZENITDOYHVPANP-CBAPKCEASA-N 0 0 193.250 0.802 10 0 ACAERN Cn1cnc(C(=O)c2ccn(C)n2)c1 236109808 573288025 /nfs/dbraw/zinc/28/80/25/573288025.db2.gz UAYNMUDSWLZQJO-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN CCC1([C@@H](O)[C@@H]([NH3+])C(=O)[O-])CCC1 686127840 573288055 /nfs/dbraw/zinc/28/80/55/573288055.db2.gz XVELRFPMQNTTMD-RQJHMYQMSA-N 0 0 187.239 0.340 10 0 ACAERN CC[C@H]1N[C@@H](c2cc[nH]c2)CNC1=O 74248025 573288057 /nfs/dbraw/zinc/28/80/57/573288057.db2.gz NQHMECLOGGOUCT-RKDXNWHRSA-N 0 0 193.250 0.554 10 0 ACAERN CC[C@@H]1N[C@@H](c2cc[nH]c2)CNC1=O 74248026 573288066 /nfs/dbraw/zinc/28/80/66/573288066.db2.gz NQHMECLOGGOUCT-DTWKUNHWSA-N 0 0 193.250 0.554 10 0 ACAERN Cn1ccc([C@@H](O)CC2OCCO2)n1 236107567 573288067 /nfs/dbraw/zinc/28/80/67/573288067.db2.gz YFKDYGLLIUHRHW-QMMMGPOBSA-N 0 0 198.222 0.217 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@H]1[C@@H]1CCOC1 86191292 573288070 /nfs/dbraw/zinc/28/80/70/573288070.db2.gz ZOAWDWHBQWILMC-XLPZGREQSA-N 0 0 197.234 0.322 10 0 ACAERN C[C@@]1(c2nnc(CN)o2)CCSC1 257993859 573288082 /nfs/dbraw/zinc/28/80/82/573288082.db2.gz FQEPLJUHJODWFH-MRVPVSSYSA-N 0 0 199.279 0.923 10 0 ACAERN Cc1cnc(-n2[n-]c(C[NH3+])cc2=O)o1 74247127 573288091 /nfs/dbraw/zinc/28/80/91/573288091.db2.gz AWYOLDOMRMWZAM-UHFFFAOYSA-N 0 0 194.194 0.034 10 0 ACAERN C=Cc1cc(C(=O)OC)c[nH]c1=O 238334704 573288145 /nfs/dbraw/zinc/28/81/45/573288145.db2.gz FGFXRLQMPUMXBE-UHFFFAOYSA-N 0 0 179.175 0.805 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@@]12CCCOC2 86191328 573288202 /nfs/dbraw/zinc/28/82/02/573288202.db2.gz WQCXEYZDJWSKQF-OIBJUYFYSA-N 0 0 197.234 0.466 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)N[C@H](C)C(C)=O 689883141 573288216 /nfs/dbraw/zinc/28/82/16/573288216.db2.gz FEPLCEXLZPEOMK-MHSYXAOVSA-N 0 0 185.223 0.115 10 0 ACAERN CC(=O)[C@@]1(C)C[C@@H](C)OC1=O 197020605 573288263 /nfs/dbraw/zinc/28/82/63/573288263.db2.gz BRSXHJDPQNWLLO-SVGQVSJJSA-N 0 0 156.181 0.917 10 0 ACAERN CC[C@H](NOC)C(=O)OC 106003425 573288266 /nfs/dbraw/zinc/28/82/66/573288266.db2.gz RNEXUAQPHKTPNN-YFKPBYRVSA-N 0 0 147.174 0.089 10 0 ACAERN OCC1(NCc2ncccn2)CCC1 129432186 573288308 /nfs/dbraw/zinc/28/83/08/573288308.db2.gz GXESUPSCXULHRJ-UHFFFAOYSA-N 0 0 193.250 0.481 10 0 ACAERN Cn1cnc([C@H](NN)C2=CCCO2)c1 236102855 573288314 /nfs/dbraw/zinc/28/83/14/573288314.db2.gz QYXCCETUDNDQHJ-VIFPVBQESA-N 0 0 194.238 0.229 10 0 ACAERN CC(F)(F)CS(C)(=O)=O 259406369 573288315 /nfs/dbraw/zinc/28/83/15/573288315.db2.gz SCIXJRCAPLFBDS-UHFFFAOYSA-N 0 0 158.169 0.686 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2cncn2C)N1 74248100 573288361 /nfs/dbraw/zinc/28/83/61/573288361.db2.gz ZENITDOYHVPANP-IONNQARKSA-N 0 0 193.250 0.802 10 0 ACAERN COC(=O)c1cnccc1[C@@H](C)[NH3+] 238335079 573288369 /nfs/dbraw/zinc/28/83/69/573288369.db2.gz BGWZKEIZZVUDFU-ZCFIWIBFSA-N 0 0 180.207 0.888 10 0 ACAERN C=C(C)[C@@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 158898952 573288371 /nfs/dbraw/zinc/28/83/71/573288371.db2.gz PCJCTIJDDBWHHQ-DTWKUNHWSA-N 0 0 199.250 0.784 10 0 ACAERN Cn1cncc1-c1ocnc1CO 236101346 573288406 /nfs/dbraw/zinc/28/84/06/573288406.db2.gz SAMZUDFHPCTZJG-UHFFFAOYSA-N 0 0 179.179 0.567 10 0 ACAERN OCc1nnc2cccc(F)n12 258490403 573288421 /nfs/dbraw/zinc/28/84/21/573288421.db2.gz KCSYJRQFLYWGQN-UHFFFAOYSA-N 0 0 167.143 0.361 10 0 ACAERN Cn1cc(CC(=O)[C@H]2CC2(C)C)nn1 236109285 573288422 /nfs/dbraw/zinc/28/84/22/573288422.db2.gz YXSHIOFFPGLTLE-MRVPVSSYSA-N 0 0 193.250 0.973 10 0 ACAERN COc1cc(CNO)cc(OC)c1N 257994066 573288435 /nfs/dbraw/zinc/28/84/35/573288435.db2.gz FVLMBSDNZIVORW-UHFFFAOYSA-N 0 0 198.222 0.765 10 0 ACAERN CO[C@H](CN(C)N)C(C)C 258619888 573288458 /nfs/dbraw/zinc/28/84/58/573288458.db2.gz WOBLCAJXEGQMJE-SSDOTTSWSA-N 0 0 146.234 0.463 10 0 ACAERN C[C@H]1C(=O)NC(=O)C[C@]12CCOC2 86190822 573288477 /nfs/dbraw/zinc/28/84/77/573288477.db2.gz OOAPPSQNHRSWET-RCOVLWMOSA-N 0 0 183.207 0.076 10 0 ACAERN C[C@H](N[C@H](C)c1cncs1)C(N)=O 132272701 573288499 /nfs/dbraw/zinc/28/84/99/573288499.db2.gz WIJPVUNXLAYVLK-RITPCOANSA-N 0 0 199.279 0.668 10 0 ACAERN CN(C)C(=O)CCCCC(N)=O 115765304 573288011 /nfs/dbraw/zinc/28/80/11/573288011.db2.gz YFXUPDUNHHYEAW-UHFFFAOYSA-N 0 0 172.228 0.120 10 0 ACAERN CC(=O)[C@@]1(C)C[C@H](C)OC1=O 197020615 573290513 /nfs/dbraw/zinc/29/05/13/573290513.db2.gz BRSXHJDPQNWLLO-YLWLKBPMSA-N 0 0 156.181 0.917 10 0 ACAERN [NH3+]C1(CS(=O)(=O)[O-])CCCCC1 116508005 573290543 /nfs/dbraw/zinc/29/05/43/573290543.db2.gz YMHYEUPATTVWND-UHFFFAOYSA-N 0 0 193.268 0.536 10 0 ACAERN CC1COC(C)(CO)OC1 258278203 573290552 /nfs/dbraw/zinc/29/05/52/573290552.db2.gz RJOPDKGBZWLWFA-UHFFFAOYSA-N 0 0 146.186 0.378 10 0 ACAERN CCC[C@@H](O)CN1C(=O)CCC1=O 50193635 573290580 /nfs/dbraw/zinc/29/05/80/573290580.db2.gz ZUFQMNHNULWXQW-SSDOTTSWSA-N 0 0 185.223 0.296 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N[C@H](C)C(C)=O 689883139 573290583 /nfs/dbraw/zinc/29/05/83/573290583.db2.gz FEPLCEXLZPEOMK-LPBLVHEISA-N 0 0 185.223 0.115 10 0 ACAERN CC[C@@H]1N[C@@H](c2ccc[nH]2)CNC1=O 74248020 573290605 /nfs/dbraw/zinc/29/06/05/573290605.db2.gz GLHNEPNBYOQQFP-IONNQARKSA-N 0 0 193.250 0.554 10 0 ACAERN NOc1ccc2c(c1)OCC2 257994951 573290622 /nfs/dbraw/zinc/29/06/22/573290622.db2.gz LEDXOOIDDSAXKC-UHFFFAOYSA-N 0 0 151.165 0.874 10 0 ACAERN Cn1cnc([C@H](O)C2CC2)c1 236103603 573290634 /nfs/dbraw/zinc/29/06/34/573290634.db2.gz TZZWTNDTMBSYGW-MRVPVSSYSA-N 0 0 152.197 0.864 10 0 ACAERN CN(C)[C@@H](NN)c1cccs1 259071371 573290636 /nfs/dbraw/zinc/29/06/36/573290636.db2.gz DOQKSSDRARTGDA-SSDOTTSWSA-N 0 0 171.269 0.772 10 0 ACAERN CC[C@H]1CN(C)NC(=O)O1 258620107 573290642 /nfs/dbraw/zinc/29/06/42/573290642.db2.gz WPJMLTZRDAIEBP-YFKPBYRVSA-N 0 0 144.174 0.352 10 0 ACAERN Cc1coc([C@@H]2CNC(=O)[C@@H](C)N2)c1 74246751 573290663 /nfs/dbraw/zinc/29/06/63/573290663.db2.gz LHXFCADJXWGRRP-SFYZADRCSA-N 0 0 194.234 0.737 10 0 ACAERN CCC[C@H](O)CN1C(=O)CCC1=O 50193634 573290716 /nfs/dbraw/zinc/29/07/16/573290716.db2.gz ZUFQMNHNULWXQW-ZETCQYMHSA-N 0 0 185.223 0.296 10 0 ACAERN Cn1ccc([C@@H](O)C2(O)CCCC2)n1 236107438 573290750 /nfs/dbraw/zinc/29/07/50/573290750.db2.gz GBDGEIFSMAYWRL-SECBINFHSA-N 0 0 196.250 0.759 10 0 ACAERN Nc1cc2ncccc2[nH]c1=O 257994913 573290753 /nfs/dbraw/zinc/29/07/53/573290753.db2.gz LBOOLWIKPQWACY-UHFFFAOYSA-N 0 0 161.164 0.918 10 0 ACAERN COC(CN(C)c1cnccn1)OC 714669876 573290781 /nfs/dbraw/zinc/29/07/81/573290781.db2.gz PUIMIQOVVYQZLC-UHFFFAOYSA-N 0 0 197.238 0.532 10 0 ACAERN C[C@@H]1CC(=O)C[C@H](c2cn(C)cn2)N1 74248075 573290793 /nfs/dbraw/zinc/29/07/93/573290793.db2.gz VNIAFYPQRHTUCQ-VXNVDRBHSA-N 0 0 193.250 0.802 10 0 ACAERN CSCCCONC(C)=O 116528506 573290813 /nfs/dbraw/zinc/29/08/13/573290813.db2.gz GVYPQESUGSNSQJ-UHFFFAOYSA-N 0 0 163.242 0.807 10 0 ACAERN C[C@H]([NH2+]C[C@@H](O)C(=O)[O-])c1ccco1 308534883 573290830 /nfs/dbraw/zinc/29/08/30/573290830.db2.gz RNKAIBYANNNLOD-NKWVEPMBSA-N 0 0 199.206 0.376 10 0 ACAERN C[NH2+][C@H](CNCc1ccco1)C(=O)[O-] 258620697 573290843 /nfs/dbraw/zinc/29/08/43/573290843.db2.gz JLUBEEHIYJMAKE-MRVPVSSYSA-N 0 0 198.222 0.042 10 0 ACAERN Cc1cocc1[C@H]1CNC(=O)[C@H](C)N1 74246754 573290850 /nfs/dbraw/zinc/29/08/50/573290850.db2.gz YLBGXVZJYRUPSO-IONNQARKSA-N 0 0 194.234 0.737 10 0 ACAERN CCC[C@H]1CC(=O)NN1 214294937 573290859 /nfs/dbraw/zinc/29/08/59/573290859.db2.gz KUMWPKRIWUVMHV-YFKPBYRVSA-N 0 0 128.175 0.180 10 0 ACAERN Cc1nonc1CNC1(CO)CCC1 129452203 573290862 /nfs/dbraw/zinc/29/08/62/573290862.db2.gz VMKPDHVYTZAVFN-UHFFFAOYSA-N 0 0 197.238 0.383 10 0 ACAERN Cn1cnc(C2(O)CC2)c1 236110063 573290876 /nfs/dbraw/zinc/29/08/76/573290876.db2.gz BLWWFKGTSZCJIA-UHFFFAOYSA-N 0 0 138.170 0.402 10 0 ACAERN Cn1cc(C(=O)[C@H](O)C2CC2)cn1 236100930 573290883 /nfs/dbraw/zinc/29/08/83/573290883.db2.gz NHCLTOSNFJCETC-MRVPVSSYSA-N 0 0 180.207 0.374 10 0 ACAERN Cn1cnc([C@H](O)c2nccn2C)c1 236105067 573290890 /nfs/dbraw/zinc/29/08/90/573290890.db2.gz JMFOFPWKDYTZFU-QMMMGPOBSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1ccc([C@H](O)[C@H](O)C2CC2)n1 236112274 573293881 /nfs/dbraw/zinc/29/38/81/573293881.db2.gz UMMLWOGEKOEMJL-BDAKNGLRSA-N 0 0 182.223 0.224 10 0 ACAERN CN(C)c1cc(=O)c2ncccc2[nH]1 238324792 573293926 /nfs/dbraw/zinc/29/39/26/573293926.db2.gz VDWQGYHNYANLED-UHFFFAOYSA-N 0 0 189.218 0.989 10 0 ACAERN COC(=O)[C@@H]1CCN(C)C[C@@H]1F 238335335 573293946 /nfs/dbraw/zinc/29/39/46/573293946.db2.gz GZMOASZXPXCNIT-RQJHMYQMSA-N 0 0 175.203 0.449 10 0 ACAERN CNC(=O)CCN1CCCCC1=O 238325088 573293960 /nfs/dbraw/zinc/29/39/60/573293960.db2.gz BIMSAPBTSNVFGR-UHFFFAOYSA-N 0 0 184.239 0.135 10 0 ACAERN CC(O)=C(C)C(=O)[C@H]1CCCO1 258622551 573293991 /nfs/dbraw/zinc/29/39/91/573293991.db2.gz WWPVEGURIUHHEI-POYBYMJQSA-N 0 0 170.208 0.960 10 0 ACAERN Cn1ccc([C@H](O)CC2OCCO2)n1 236111890 573294016 /nfs/dbraw/zinc/29/40/16/573294016.db2.gz YFKDYGLLIUHRHW-MRVPVSSYSA-N 0 0 198.222 0.217 10 0 ACAERN O=C([O-])c1c[nH+]ccc1-n1ccnc1 74276620 573294061 /nfs/dbraw/zinc/29/40/61/573294061.db2.gz WEHJIXYBIKOTGW-UHFFFAOYSA-N 0 0 189.174 0.966 10 0 ACAERN Cc1ccc(NCNN)cc1 258622591 573294072 /nfs/dbraw/zinc/29/40/72/573294072.db2.gz JRLFDBSJQPMGTB-UHFFFAOYSA-N 0 0 151.213 0.828 10 0 ACAERN CC[S@@](=O)CCCCCO 238325535 573294162 /nfs/dbraw/zinc/29/41/62/573294162.db2.gz PVCPHWHXGVTTFN-SNVBAGLBSA-N 0 0 164.270 0.918 10 0 ACAERN Cn1cc(CC2(O)CCCC2)nn1 236114580 573294195 /nfs/dbraw/zinc/29/41/95/573294195.db2.gz BWVRILIRHBOFFZ-UHFFFAOYSA-N 0 0 181.239 0.663 10 0 ACAERN CC[S@](=O)CCNCC(F)F 217331354 573294197 /nfs/dbraw/zinc/29/41/97/573294197.db2.gz DNLGZWMIHPKOFQ-NSHDSACASA-N 0 0 185.239 0.610 10 0 ACAERN Cn1cc(C[C@@H](O)C2CCCC2)nn1 236113362 573294201 /nfs/dbraw/zinc/29/42/01/573294201.db2.gz VBTOCUAASGOROW-SNVBAGLBSA-N 0 0 195.266 0.909 10 0 ACAERN Cc1cc(C)n(-c2nccc(N)n2)n1 74275947 573294206 /nfs/dbraw/zinc/29/42/06/573294206.db2.gz XIBLVNDNIQQVOE-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[NH+]1CCC(C(=O)[S-])CC1 259071484 573294223 /nfs/dbraw/zinc/29/42/23/573294223.db2.gz DPWOAFLBVMMTFL-UHFFFAOYSA-N 0 0 159.254 0.785 10 0 ACAERN O[C@@H](CNCC(F)F)C(F)(F)F 147580475 573294224 /nfs/dbraw/zinc/29/42/24/573294224.db2.gz JDDMTKCFMMJZJD-VKHMYHEASA-N 0 0 193.115 0.764 10 0 ACAERN Cc1nn(C)cc1-c1cnnc(N)n1 74274574 573294227 /nfs/dbraw/zinc/29/42/27/573294227.db2.gz ADPGHTSXBOIWSF-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN C[C@@H]1N[C@@H](c2ccncc2)CNC1=O 74272751 573294234 /nfs/dbraw/zinc/29/42/34/573294234.db2.gz FVDQXCCUXXSCHQ-IONNQARKSA-N 0 0 191.234 0.231 10 0 ACAERN CC[P@](N)(=O)CCC(N)=O 238324788 573294236 /nfs/dbraw/zinc/29/42/36/573294236.db2.gz FFECSDUXXUFYNN-JTQLQIEISA-N 0 0 164.145 0.119 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H](C2CCOCC2)C[NH2+]1 258283903 573294237 /nfs/dbraw/zinc/29/42/37/573294237.db2.gz SRVIFZWXQFFTOX-BDAKNGLRSA-N 0 0 199.250 0.476 10 0 ACAERN O[C@@H]1CC[C@H](Oc2cnccn2)C1 259408786 573294257 /nfs/dbraw/zinc/29/42/57/573294257.db2.gz CLOHOGOTUZSGOH-SFYZADRCSA-N 0 0 180.207 0.769 10 0 ACAERN CC[S@@](=O)CCCCO 238325553 573294258 /nfs/dbraw/zinc/29/42/58/573294258.db2.gz HFJNRYLQSMKSIR-SECBINFHSA-N 0 0 150.243 0.528 10 0 ACAERN CSCC[C@@H]1N[C@@H](C)CNC1=O 74276739 573294274 /nfs/dbraw/zinc/29/42/74/573294274.db2.gz CBFXUWIJWILHSI-BQBZGAKWSA-N 0 0 188.296 0.216 10 0 ACAERN Nc1cnc(SC2COC2)nc1 86194817 573295492 /nfs/dbraw/zinc/29/54/92/573295492.db2.gz CUGJZBBKRIHAHG-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN C[C@H]1CC(=O)C[C@H](c2ccncn2)N1 74272807 573295507 /nfs/dbraw/zinc/29/55/07/573295507.db2.gz DXBVMTBQSUKQPB-OIBJUYFYSA-N 0 0 191.234 0.859 10 0 ACAERN COc1c(C(=O)CN)ccc(C)c1O 257996681 573295546 /nfs/dbraw/zinc/29/55/46/573295546.db2.gz GBXSOSOVRZVTOI-UHFFFAOYSA-N 0 0 195.218 0.851 10 0 ACAERN Cn1cc(CC2(CO)CCCC2)nn1 236114218 573296459 /nfs/dbraw/zinc/29/64/59/573296459.db2.gz PXAPLZNPHHVRKH-UHFFFAOYSA-N 0 0 195.266 0.910 10 0 ACAERN Cc1n[nH]cc1[C@@]1(O)C[C@@H]1C 86196777 573296460 /nfs/dbraw/zinc/29/64/60/573296460.db2.gz ZWBFOBNNUOCAKO-YLWLKBPMSA-N 0 0 152.197 0.946 10 0 ACAERN O=C1C=C2COCC(=O)N2C1 257997149 573296478 /nfs/dbraw/zinc/29/64/78/573296478.db2.gz LMNKZTYCKKLVFR-UHFFFAOYSA-N 0 0 153.137 0.364 10 0 ACAERN Cn1cc(C[C@@H]2CCC[C@@H](O)C2)nn1 236118369 573296496 /nfs/dbraw/zinc/29/64/96/573296496.db2.gz KIZUEURQQPRINO-WCBMZHEXSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1ccc(-c2cc(N)no2)cc1=O 236113822 573296501 /nfs/dbraw/zinc/29/65/01/573296501.db2.gz GOZRJHYQLBGPCR-UHFFFAOYSA-N 0 0 191.190 0.623 10 0 ACAERN CC(C)[N@@H+]1CCSC[C@@H]1C(=O)[O-] 74275508 573296514 /nfs/dbraw/zinc/29/65/14/573296514.db2.gz PDUCWZIWGFNJKP-SSDOTTSWSA-N 0 0 189.280 0.897 10 0 ACAERN C=C(C)[C@H]([NH2+]CCOC)C(=O)[O-] 158918126 573296537 /nfs/dbraw/zinc/29/65/37/573296537.db2.gz XYBDPWDJTJEYPB-ZETCQYMHSA-N 0 0 173.212 0.252 10 0 ACAERN COC(=O)c1cnn2c(C)ccnc12 238336000 573296547 /nfs/dbraw/zinc/29/65/47/573296547.db2.gz IFKKTNJSUSVSKM-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN CC(C)C[NH2+][C@@H]1C[C@@H]1C(=O)[O-] 259407396 573296552 /nfs/dbraw/zinc/29/65/52/573296552.db2.gz YENUCIIAYPUQQW-NKWVEPMBSA-N 0 0 157.213 0.705 10 0 ACAERN O=Cc1ccn2cc(CCO)nc2c1 257995076 573296560 /nfs/dbraw/zinc/29/65/60/573296560.db2.gz OWYSJKLAGIBHDY-UHFFFAOYSA-N 0 0 190.202 0.682 10 0 ACAERN O=Cc1ccccc1[C@H](O)CO 257996956 573296588 /nfs/dbraw/zinc/29/65/88/573296588.db2.gz LHQLNGDHKAXKJX-SECBINFHSA-N 0 0 166.176 0.525 10 0 ACAERN NOCc1ccc(F)c2c1OCCO2 257994998 573296605 /nfs/dbraw/zinc/29/66/05/573296605.db2.gz BOFCNUFVOBQLCN-UHFFFAOYSA-N 0 0 199.181 0.987 10 0 ACAERN O=c1cc([C@@H]2CCC[NH2+]2)[n-]o1 106168260 573296628 /nfs/dbraw/zinc/29/66/28/573296628.db2.gz LWWSUPSPNGDSTL-YFKPBYRVSA-N 0 0 154.169 0.392 10 0 ACAERN Cn1cc(C[C@@H]2CCCC[C@H]2O)nn1 236118218 573296629 /nfs/dbraw/zinc/29/66/29/573296629.db2.gz OJDYMONYFMGJEQ-WCBMZHEXSA-N 0 0 195.266 0.909 10 0 ACAERN CN(C)[C@H](NN)c1cccs1 259071375 573296643 /nfs/dbraw/zinc/29/66/43/573296643.db2.gz DOQKSSDRARTGDA-ZETCQYMHSA-N 0 0 171.269 0.772 10 0 ACAERN CC[C@@H]1CO[C@@H]1CO 116638158 573296668 /nfs/dbraw/zinc/29/66/68/573296668.db2.gz WFAVRLRQPVFVCG-PHDIDXHHSA-N 0 0 116.160 0.404 10 0 ACAERN Cn1cc(CC2(CO)CC2)nn1 236114171 573296709 /nfs/dbraw/zinc/29/67/09/573296709.db2.gz WLUJWMGKCWOTQD-UHFFFAOYSA-N 0 0 167.212 0.130 10 0 ACAERN Nc1c(-c2cc[nH]n2)nc2n1CCO2 74273178 573296716 /nfs/dbraw/zinc/29/67/16/573296716.db2.gz UWWAPCBXJWDSRM-UHFFFAOYSA-N 0 0 191.194 0.248 10 0 ACAERN C[C@@H]1N[C@H](c2ccncc2)CNC1=O 74272755 573296939 /nfs/dbraw/zinc/29/69/39/573296939.db2.gz FVDQXCCUXXSCHQ-CBAPKCEASA-N 0 0 191.234 0.231 10 0 ACAERN CNC(=O)c1[nH]c(Cl)nc1NC 238335483 573296958 /nfs/dbraw/zinc/29/69/58/573296958.db2.gz GVEBMYBVAHESSW-UHFFFAOYSA-N 0 0 188.618 0.464 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](C2CCOCC2)C[NH2+]1 258283908 573296986 /nfs/dbraw/zinc/29/69/86/573296986.db2.gz SRVIFZWXQFFTOX-IUCAKERBSA-N 0 0 199.250 0.476 10 0 ACAERN O[C@@H]1C=CC=C[C@@]1(O)Cl 116591940 573297005 /nfs/dbraw/zinc/29/70/05/573297005.db2.gz XNMWMBDFIURVIN-RITPCOANSA-N 0 0 146.573 0.401 10 0 ACAERN CC(C)(C)C[C@@H](O)[C@H]([NH3+])CC(=O)[O-] 74275781 573297018 /nfs/dbraw/zinc/29/70/18/573297018.db2.gz AXLORWJPQYIEAU-RNFRBKRXSA-N 0 0 189.255 0.586 10 0 ACAERN c1c[nH]c(CNCc2nnco2)n1 308342219 573297684 /nfs/dbraw/zinc/29/76/84/573297684.db2.gz RRAVOFJFBZUJNA-UHFFFAOYSA-N 0 0 179.183 0.083 10 0 ACAERN Cc1cc2c(cc1CNN)OCO2 259407276 573297691 /nfs/dbraw/zinc/29/76/91/573297691.db2.gz OKICOONVPWIBNS-UHFFFAOYSA-N 0 0 180.207 0.687 10 0 ACAERN CC(C)C[C@@H]1OC(N)=NC1=O 116642538 573297702 /nfs/dbraw/zinc/29/77/02/573297702.db2.gz FQUUHNJKLNLZEF-YFKPBYRVSA-N 0 0 156.185 0.273 10 0 ACAERN C[C@@H](C(N)=O)[C@H](O)C(F)(F)F 197286661 573297708 /nfs/dbraw/zinc/29/77/08/573297708.db2.gz SJEJCYHMWDBKCF-GBXIJSLDSA-N 0 0 171.118 0.031 10 0 ACAERN Cn1nnc(C[C@@H](O)[C@@H]2CC2(C)C)n1 236123639 573298178 /nfs/dbraw/zinc/29/81/78/573298178.db2.gz MMMQHNZVFVJMBH-NKWVEPMBSA-N 0 0 196.254 0.160 10 0 ACAERN Nc1nc(-c2ccco2)ncc1CO 258625972 573297728 /nfs/dbraw/zinc/29/77/28/573297728.db2.gz QQVWTXXJTIOCSB-UHFFFAOYSA-N 0 0 191.190 0.811 10 0 ACAERN COC(=O)/C=C\CCCO 116587778 573297737 /nfs/dbraw/zinc/29/77/37/573297737.db2.gz ATLBQTPBCVSZGU-HYXAFXHYSA-N 0 0 144.170 0.488 10 0 ACAERN CC(C)n1c(N)nc(=O)c2nc[nH]c21 223004736 573297738 /nfs/dbraw/zinc/29/77/38/573297738.db2.gz QLCGXMFFNVMGJX-UHFFFAOYSA-N 0 0 193.210 0.283 10 0 ACAERN COC(=O)[C@@H]1C[C@@]12CC[C@H](O)C2 258626019 573297793 /nfs/dbraw/zinc/29/77/93/573297793.db2.gz XEUDDBGXMBYEGK-ZKWXMUAHSA-N 0 0 170.208 0.711 10 0 ACAERN CNc1ccc([C@@H]([NH3+])C(=O)[O-])cn1 238336961 573297822 /nfs/dbraw/zinc/29/78/22/573297822.db2.gz HHHYDTHCIBPOLE-SSDOTTSWSA-N 0 0 181.195 0.208 10 0 ACAERN NCC(=O)c1ccc(OCCO)cc1 257998874 573297912 /nfs/dbraw/zinc/29/79/12/573297912.db2.gz GEVMDJDDEQVRGO-UHFFFAOYSA-N 0 0 195.218 0.199 10 0 ACAERN CN1CC[C@H]2CC[C@@H](C(=O)[O-])[N@@H+]2CC1 238336185 573297913 /nfs/dbraw/zinc/29/79/13/573297913.db2.gz MKWSNFOEHYPWNK-BDAKNGLRSA-N 0 0 198.266 0.240 10 0 ACAERN NNCNCCc1ccc(F)cc1 259074343 573297914 /nfs/dbraw/zinc/29/79/14/573297914.db2.gz MCQCQOBBQYFBBF-UHFFFAOYSA-N 0 0 183.230 0.379 10 0 ACAERN CC(C)C[NH2+][C@@H]1C[C@H]1C(=O)[O-] 259407397 573297952 /nfs/dbraw/zinc/29/79/52/573297952.db2.gz YENUCIIAYPUQQW-RNFRBKRXSA-N 0 0 157.213 0.705 10 0 ACAERN CO[C@H]([C@H](O)CO)C(C)(C)C 238336996 573297961 /nfs/dbraw/zinc/29/79/61/573297961.db2.gz PNULBUIURLAWIP-RNFRBKRXSA-N 0 0 162.229 0.401 10 0 ACAERN Cc1cc(-n2cnnn2)ccc1O 116568082 573298001 /nfs/dbraw/zinc/29/80/01/573298001.db2.gz LBYSRNFPFKBTHB-UHFFFAOYSA-N 0 0 176.179 0.676 10 0 ACAERN Cn1nnc(C[C@@H]2CCCC[C@H]2O)n1 236128711 573298057 /nfs/dbraw/zinc/29/80/57/573298057.db2.gz QWUFWWLCUKNGBN-JGVFFNPUSA-N 0 0 196.254 0.304 10 0 ACAERN C[C@H](O)C[C@@](O)(CO)C(F)(F)F 238448722 573298061 /nfs/dbraw/zinc/29/80/61/573298061.db2.gz MKBLIFUBEPONNO-CRCLSJGQSA-N 0 0 188.145 0.043 10 0 ACAERN Cc1oc(N2CCOCC2)nc1CO 223000575 573298066 /nfs/dbraw/zinc/29/80/66/573298066.db2.gz FRYMXKQIKOMSSI-UHFFFAOYSA-N 0 0 198.222 0.312 10 0 ACAERN CC#CCC[NH2+][C@@H](C)CC(=O)[O-] 125723901 573298112 /nfs/dbraw/zinc/29/81/12/573298112.db2.gz CSUUCQZPUPVMEN-QMMMGPOBSA-N 0 0 169.224 0.853 10 0 ACAERN COC(=O)[C@H]1OCCc2scnc21 259605750 573298126 /nfs/dbraw/zinc/29/81/26/573298126.db2.gz GVOGAGCYWQXBMW-ZETCQYMHSA-N 0 0 199.231 0.930 10 0 ACAERN CO[C@H]1CC(=O)C[C@@H](C)O1 238340800 573305805 /nfs/dbraw/zinc/30/58/05/573305805.db2.gz MWVZUAMDNPDBHN-IYSWYEEDSA-N 0 0 144.170 0.727 10 0 ACAERN C[C@@H](CNC(=O)[C@@H]1CCO1)C1CC1 308342945 573305807 /nfs/dbraw/zinc/30/58/07/573305807.db2.gz SAVUNNBSJSHYQM-CBAPKCEASA-N 0 0 183.251 0.938 10 0 ACAERN O=C1CCNC[C@@H]1c1cnsn1 74299378 573305814 /nfs/dbraw/zinc/30/58/14/573305814.db2.gz FQITXUNHEPFSNP-RXMQYKEDSA-N 0 0 183.236 0.184 10 0 ACAERN O=C(c1ncccn1)N1CCCO1 124024721 573305855 /nfs/dbraw/zinc/30/58/55/573305855.db2.gz YNJQXDDDTHXEQC-UHFFFAOYSA-N 0 0 179.179 0.254 10 0 ACAERN Cn1nnnc1[C@@H]1CCCCC[C@H]1O 687946548 573305858 /nfs/dbraw/zinc/30/58/58/573305858.db2.gz DAGBXRBZNNCXHJ-HTQZYQBOSA-N 0 0 196.254 0.619 10 0 ACAERN Cn1cnc2cc(NCNN)ccc21 259079623 573305873 /nfs/dbraw/zinc/30/58/73/573305873.db2.gz MNKJEXFNJYPPDM-UHFFFAOYSA-N 0 0 191.238 0.406 10 0 ACAERN Cc1ccn(C)c1[C@H]([NH3+])CN(C)C 74301360 573305959 /nfs/dbraw/zinc/30/59/59/573305959.db2.gz IYNBNZZZQIQNTF-SECBINFHSA-N 0 0 181.283 0.895 10 0 ACAERN C[N@@H+]1CC(=O)NCC12CCCCC2 74300365 573305977 /nfs/dbraw/zinc/30/59/77/573305977.db2.gz ADBVGZNOZXWUAA-UHFFFAOYSA-N 0 0 182.267 0.751 10 0 ACAERN CCOc1cnn(CC(=O)COC)c1 308544307 573306041 /nfs/dbraw/zinc/30/60/41/573306041.db2.gz NMSIEDLZQWHBKJ-UHFFFAOYSA-N 0 0 198.222 0.497 10 0 ACAERN Cc1ccn(C)c1[C@@H]([NH3+])CN(C)C 74301362 573306052 /nfs/dbraw/zinc/30/60/52/573306052.db2.gz IYNBNZZZQIQNTF-VIFPVBQESA-N 0 0 181.283 0.895 10 0 ACAERN CO[C@@H]1OCCC(C)(C)C1=O 238340966 573306057 /nfs/dbraw/zinc/30/60/57/573306057.db2.gz JQNAQRUIKJRQRI-SSDOTTSWSA-N 0 0 158.197 0.975 10 0 ACAERN O=C1CCNC[C@@H]1c1cscn1 74300522 573306160 /nfs/dbraw/zinc/30/61/60/573306160.db2.gz DIHJEONWLOUOHS-ZCFIWIBFSA-N 0 0 182.248 0.789 10 0 ACAERN CCOC(=O)c1noc2c1CCN2C 259606353 573306183 /nfs/dbraw/zinc/30/61/83/573306183.db2.gz DIOHILQFXDNUPM-UHFFFAOYSA-N 0 0 196.206 0.844 10 0 ACAERN CO[C@H]1CC(=O)C[C@H](C)O1 238340947 573306192 /nfs/dbraw/zinc/30/61/92/573306192.db2.gz MWVZUAMDNPDBHN-CAHLUQPWSA-N 0 0 144.170 0.727 10 0 ACAERN COCC(C)(C)[N@H+](C)[C@@H](C)C(=O)[O-] 308342545 573306199 /nfs/dbraw/zinc/30/61/99/573306199.db2.gz RUAWWKLAEQEDEV-ZETCQYMHSA-N 0 0 189.255 0.816 10 0 ACAERN COC(=O)[C@]1(O)CCc2oc(C)cc21 259606267 573306231 /nfs/dbraw/zinc/30/62/31/573306231.db2.gz DGHFRBRUFXDWRF-JTQLQIEISA-N 0 0 196.202 0.895 10 0 ACAERN CN1C(=O)O[C@H](C2CCC2)[C@H]1CO 258002274 573306246 /nfs/dbraw/zinc/30/62/46/573306246.db2.gz DZUJYGJTRQKPNW-HTQZYQBOSA-N 0 0 185.223 0.598 10 0 ACAERN OC[C@@H]1CO[C@H]([C@@H]2CCCOC2)O1 259409243 573306247 /nfs/dbraw/zinc/30/62/47/573306247.db2.gz XRKTWYQOVQXWGP-HLTSFMKQSA-N 0 0 188.223 0.147 10 0 ACAERN C[NH2+][C@H](c1cc[nH]c1)[C@H]1C[C@@H]1C(=O)[O-] 259410530 573306296 /nfs/dbraw/zinc/30/62/96/573306296.db2.gz MZXUYJHVXNACFK-XHNCKOQMSA-N 0 0 194.234 0.996 10 0 ACAERN 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306601820 573324101 /nfs/dbraw/zinc/32/41/01/573324101.db2.gz KIYLOHWSTSEQQB-RRKCRQDMSA-N 0 0 155.197 0.317 10 0 ACAERN CN1C[C@H]2CC(=O)C[C@@H]2CC1=O 238352614 573324121 /nfs/dbraw/zinc/32/41/21/573324121.db2.gz OJAISCWMJRQIFA-RNFRBKRXSA-N 0 0 167.208 0.444 10 0 ACAERN OCC(CO)c1ccccc1O 258004534 573324132 /nfs/dbraw/zinc/32/41/32/573324132.db2.gz DZXHERZAXHWXNC-UHFFFAOYSA-N 0 0 168.192 0.460 10 0 ACAERN COC[C@@]1(O)CCCC1=O 238341142 573324137 /nfs/dbraw/zinc/32/41/37/573324137.db2.gz XIPCHMQXMXHICM-ZETCQYMHSA-N 0 0 144.170 0.117 10 0 ACAERN CCO[C@@H]1C=C[C@H](C)[C@@H](CO)O1 143582716 573327844 /nfs/dbraw/zinc/32/78/44/573327844.db2.gz WYBPHWLBKKGAMM-YIZRAAEISA-N 0 0 172.224 0.932 10 0 ACAERN COC(=O)C1=C(NC(N)=O)CCC1 117211944 573327847 /nfs/dbraw/zinc/32/78/47/573327847.db2.gz SUBDOCMHBSQMEW-UHFFFAOYSA-N 0 0 184.195 0.266 10 0 ACAERN CNC(=O)N1CC[C@H]2OC(=O)C[C@]21C 238343050 573327851 /nfs/dbraw/zinc/32/78/51/573327851.db2.gz YBUMLRCIMBQWDC-HZGVNTEJSA-N 0 0 198.222 0.106 10 0 ACAERN 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ACAERN CCN1C(=O)[C@](C)(CC)NC(=O)[C@H]1C 82957867 573328119 /nfs/dbraw/zinc/32/81/19/573328119.db2.gz LGIORQJLJWEMNA-XCBNKYQSSA-N 0 0 198.266 0.522 10 0 ACAERN CCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]1C 82956157 573328127 /nfs/dbraw/zinc/32/81/27/573328127.db2.gz WUQVBFOWHYWAMT-SFYZADRCSA-N 0 0 198.266 0.378 10 0 ACAERN CC(C)(C)n1nc(CO)c(N)c1N 117164291 573328131 /nfs/dbraw/zinc/32/81/31/573328131.db2.gz UBJHAVNITJYHMB-UHFFFAOYSA-N 0 0 184.243 0.295 10 0 ACAERN CCN1C(=O)[C@H](C)NC(=O)[C@]1(C)CC 82956596 573328136 /nfs/dbraw/zinc/32/81/36/573328136.db2.gz XSUVTHJYTZGOLO-XVKPBYJWSA-N 0 0 198.266 0.522 10 0 ACAERN CC(C)[C@H]1C(=O)NC(C)(C)C(=O)N1C 82957062 573328145 /nfs/dbraw/zinc/32/81/45/573328145.db2.gz FNWIIMHBLQEMGA-ZETCQYMHSA-N 0 0 198.266 0.378 10 0 ACAERN CCN1C(=O)[C@H](C)NC(=O)[C@@H]1C(C)C 82956454 573328163 /nfs/dbraw/zinc/32/81/63/573328163.db2.gz YNAJUJPXCYKANJ-YUMQZZPRSA-N 0 0 198.266 0.378 10 0 ACAERN C[C@H]1NC(=O)[C@@H](C)N(CC2CC2)C1=O 82956244 573328169 /nfs/dbraw/zinc/32/81/69/573328169.db2.gz GHEPGUFEBXKBLL-RNFRBKRXSA-N 0 0 196.250 0.132 10 0 ACAERN CC[C@H]1C(=O)N[C@H](C)C(=O)N1CC 82956352 573328174 /nfs/dbraw/zinc/32/81/74/573328174.db2.gz YWYIBTQUPOAMIZ-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN CCC[C@H]1NC(=O)C(C)(C)N(C)C1=O 82956845 573328177 /nfs/dbraw/zinc/32/81/77/573328177.db2.gz YSOAWPMBHDZIBT-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@H]1NC(=O)[C@@H](C(C)C)N(C)C1=O 82957300 573328184 /nfs/dbraw/zinc/32/81/84/573328184.db2.gz SVEXNNBQQHMHGS-HTQZYQBOSA-N 0 0 198.266 0.378 10 0 ACAERN Nc1cnc(COC2CCC2)[nH]c1=O 714892773 573328231 /nfs/dbraw/zinc/32/82/31/573328231.db2.gz WWAHCATXLTVMRC-UHFFFAOYSA-N 0 0 195.222 0.834 10 0 ACAERN CC[C@H]1NC(=O)[C@@H](C)N(C(C)C)C1=O 82957192 573328244 /nfs/dbraw/zinc/32/82/44/573328244.db2.gz WOZPDOBYWDBJLE-HTQZYQBOSA-N 0 0 198.266 0.520 10 0 ACAERN Cc1cc(C)nc(C2(CO)COC2)n1 259085269 573328259 /nfs/dbraw/zinc/32/82/59/573328259.db2.gz MHCCGLZTIYFGOP-UHFFFAOYSA-N 0 0 194.234 0.354 10 0 ACAERN 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/nfs/dbraw/zinc/34/60/56/573346056.db2.gz QQJCXAYBKSTGAC-VDTYLAMSSA-N 0 0 174.196 0.557 10 0 ACAERN CC(C)N1CCO[C@H](CCO)C1=O 259422691 573346059 /nfs/dbraw/zinc/34/60/59/573346059.db2.gz TUDQYKRAMHYPOL-MRVPVSSYSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@]12C[C@H]1C(=S)NC2=O 143673713 573346069 /nfs/dbraw/zinc/34/60/69/573346069.db2.gz POMJBMKOVNZLFX-DZSWIPIPSA-N 0 0 141.195 0.470 10 0 ACAERN O=C1OC[C@H](CO)N1C1CCC1 258287226 573346093 /nfs/dbraw/zinc/34/60/93/573346093.db2.gz RSOZXNYRCKYLEF-ZETCQYMHSA-N 0 0 171.196 0.352 10 0 ACAERN COC(=O)[C@@H](F)[C@@H](O)C1CC1 258635007 573346109 /nfs/dbraw/zinc/34/61/09/573346109.db2.gz YETVVOAGAYBIIK-WDSKDSINSA-N 0 0 162.160 0.268 10 0 ACAERN COc1cccc2c1O[C@H](C(N)=O)C2 238363242 573346133 /nfs/dbraw/zinc/34/61/33/573346133.db2.gz WUQCYNICIDGXIB-QMMMGPOBSA-N 0 0 193.202 0.484 10 0 ACAERN COC(=O)c1nccc2nccnc12 238362970 573346169 /nfs/dbraw/zinc/34/61/69/573346169.db2.gz FZMXTZXGDFIPMY-UHFFFAOYSA-N 0 0 189.174 0.811 10 0 ACAERN C[C@]12COC(=O)N1CCC2=O 143693908 573346176 /nfs/dbraw/zinc/34/61/76/573346176.db2.gz YVLXGLGOAYIETF-SSDOTTSWSA-N 0 0 155.153 0.170 10 0 ACAERN CN[C@@H](C[NH2+]C(C)(C)C)C(=O)[O-] 258635421 573346238 /nfs/dbraw/zinc/34/62/38/573346238.db2.gz LFIBOHKAXTVKTI-LURJTMIESA-N 0 0 174.244 0.047 10 0 ACAERN O=C1OC[C@@H](CO)N1C1CCC1 258287224 573346246 /nfs/dbraw/zinc/34/62/46/573346246.db2.gz RSOZXNYRCKYLEF-SSDOTTSWSA-N 0 0 171.196 0.352 10 0 ACAERN O=C1C=NN(c2cccnc2)C1 258005788 573346260 /nfs/dbraw/zinc/34/62/60/573346260.db2.gz QOIJPCGPJMQAPF-UHFFFAOYSA-N 0 0 161.164 0.973 10 0 ACAERN CCN(CC)OCC1(CO)COC1 308360176 573346282 /nfs/dbraw/zinc/34/62/82/573346282.db2.gz LYPGPKLAPOHDTK-UHFFFAOYSA-N 0 0 189.255 0.269 10 0 ACAERN O=C([O-])[C@@]1([C@H]2CCCO2)CCC[NH2+]1 258287660 573346283 /nfs/dbraw/zinc/34/62/83/573346283.db2.gz VPXAPPMMYSWZNB-APPZFPTMSA-N 0 0 185.223 0.372 10 0 ACAERN CC(C)C(=O)CN1CCNC(=O)[C@H]1C 86276680 573346317 /nfs/dbraw/zinc/34/63/17/573346317.db2.gz BRWPHAHQSFSCDJ-MRVPVSSYSA-N 0 0 198.266 0.032 10 0 ACAERN C[C@@H]1Oc2[nH]c(N)cc2NC1=O 107102371 573346340 /nfs/dbraw/zinc/34/63/40/573346340.db2.gz SIUWPKDKCOOJFL-VKHMYHEASA-N 0 0 167.168 0.316 10 0 ACAERN CO[C@H]1C(=O)C[C@H]1OCC(F)F 132807459 573346341 /nfs/dbraw/zinc/34/63/41/573346341.db2.gz FOFGOPRKPOTZLG-VDTYLAMSSA-N 0 0 180.150 0.625 10 0 ACAERN O=C(C[C@@H]1CCCOC1)OCCO 308358438 573346358 /nfs/dbraw/zinc/34/63/58/573346358.db2.gz BSKMKRIBVPMNAT-QMMMGPOBSA-N 0 0 188.223 0.339 10 0 ACAERN Cc1coc([C@H](O)c2nc[nH]n2)c1 715777276 573346396 /nfs/dbraw/zinc/34/63/96/573346396.db2.gz GTJUIORDZOKXSL-ZETCQYMHSA-N 0 0 179.179 0.788 10 0 ACAERN O=C([O-])[C@]1([C@H]2CCCO2)CCC[NH2+]1 258289677 573345866 /nfs/dbraw/zinc/34/58/66/573345866.db2.gz VPXAPPMMYSWZNB-VXNVDRBHSA-N 0 0 185.223 0.372 10 0 ACAERN COC(=O)N(C)CC(C)(C)O 86273979 573346891 /nfs/dbraw/zinc/34/68/91/573346891.db2.gz CXAVMSMGXNNPBM-UHFFFAOYSA-N 0 0 161.201 0.456 10 0 ACAERN CO[C@@H]1CCc2nc(C)[nH]c(=O)c2C1 238362988 573346895 /nfs/dbraw/zinc/34/68/95/573346895.db2.gz 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/nfs/dbraw/zinc/34/69/68/573346968.db2.gz QQJCXAYBKSTGAC-FSPLSTOPSA-N 0 0 174.196 0.557 10 0 ACAERN C[C@H](O)C1(CCCO)CC1 235567984 573347003 /nfs/dbraw/zinc/34/70/03/573347003.db2.gz GMLIRNDHHUUXGV-ZETCQYMHSA-N 0 0 144.214 0.920 10 0 ACAERN Cc1nc2nc(=S)[nH]cc2[nH]1 143692864 573347028 /nfs/dbraw/zinc/34/70/28/573347028.db2.gz AVKFWUHHDGGLRN-UHFFFAOYSA-N 0 0 166.209 0.950 10 0 ACAERN Cc1cc(C)n(C[C@@H](C)O)n1 642815329 573347035 /nfs/dbraw/zinc/34/70/35/573347035.db2.gz ISTZAYDUVQPIPQ-MRVPVSSYSA-N 0 0 154.213 0.594 10 0 ACAERN COC1(OC)O[C@@](C)(CO)[C@@H]1C 238362987 573347054 /nfs/dbraw/zinc/34/70/54/573347054.db2.gz VLIGDGPTHIGCIE-BQBZGAKWSA-N 0 0 176.212 0.350 10 0 ACAERN COc1ccc(C(=O)[C@@H](O)OC)cc1 78036369 573347059 /nfs/dbraw/zinc/34/70/59/573347059.db2.gz ZMVFGQZYRKPETJ-JTQLQIEISA-N 0 0 196.202 0.843 10 0 ACAERN COc1ccc(N)c([C@@H]([NH3+])C(=O)[O-])c1 238363382 573347062 /nfs/dbraw/zinc/34/70/62/573347062.db2.gz AIAZGBNAPHXNFZ-MRVPVSSYSA-N 0 0 196.206 0.362 10 0 ACAERN 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167.212 0.659 10 0 ACAERN Cc1onc2c1NC(=O)CN2 107117462 573350705 /nfs/dbraw/zinc/35/07/05/573350705.db2.gz PMNAKTDEUITDGQ-UHFFFAOYSA-N 0 0 153.141 0.347 10 0 ACAERN COc1ccc2c(c1C)C(=O)NC2=O 238365856 573350706 /nfs/dbraw/zinc/35/07/06/573350706.db2.gz VABARHGZUZYEGQ-UHFFFAOYSA-N 0 0 191.186 0.887 10 0 ACAERN CCN(C)C(=O)NC1(CO)CCC1 129603742 573350754 /nfs/dbraw/zinc/35/07/54/573350754.db2.gz YGYCLBRNRFNQSE-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN COC(=O)[C@H]1CC(Cl)=NN1C 117513670 573350772 /nfs/dbraw/zinc/35/07/72/573350772.db2.gz JTZFGJRGEJCKEP-SCSAIBSYSA-N 0 0 176.603 0.416 10 0 ACAERN Nc1cc([C@@H]([NH3+])CO)cc(F)c1F 259424670 573350822 /nfs/dbraw/zinc/35/08/22/573350822.db2.gz KKVGVFKHDLYPIK-ZETCQYMHSA-N 0 0 188.177 0.539 10 0 ACAERN C[C@@H]1C(=O)NCC2(CC2)C1=O 107117471 573351728 /nfs/dbraw/zinc/35/17/28/573351728.db2.gz WVEYLXPFQOFCJP-YFKPBYRVSA-N 0 0 153.181 0.102 10 0 ACAERN O=C1[C@@H](O)C[C@H]2CCCCN12 107117942 573351741 /nfs/dbraw/zinc/35/17/41/573351741.db2.gz 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/nfs/dbraw/zinc/35/19/53/573351953.db2.gz AMGLXCOKFXLMND-UHFFFAOYSA-N 0 0 152.201 0.305 10 0 ACAERN CC1=C(C)C(=O)N(CC[C@@H](C)O)C1=O 82997845 573351954 /nfs/dbraw/zinc/35/19/54/573351954.db2.gz JYCKLPOCYPFMLD-ZCFIWIBFSA-N 0 0 197.234 0.463 10 0 ACAERN Cc1[nH+]c2ccc(C(=O)[O-])cn2c1N 74542713 573352001 /nfs/dbraw/zinc/35/20/01/573352001.db2.gz XNXNQZZUMFJVQJ-UHFFFAOYSA-N 0 0 191.190 0.923 10 0 ACAERN CC(C)(F)[C@H]1COCCN1 107116862 573352005 /nfs/dbraw/zinc/35/20/05/573352005.db2.gz JNSXCPJXWRANRL-ZCFIWIBFSA-N 0 0 147.193 0.723 10 0 ACAERN OC[C@@H](F)C1CSC1 258635305 573352036 /nfs/dbraw/zinc/35/20/36/573352036.db2.gz YFXBGEUQFDJOQB-RXMQYKEDSA-N 0 0 136.191 0.680 10 0 ACAERN O=C(NC12CC(C1)C2)n1ccnc1 117578904 573352054 /nfs/dbraw/zinc/35/20/54/573352054.db2.gz GMAIHOVPLNPYIA-UHFFFAOYSA-N 0 0 177.207 0.993 10 0 ACAERN CN(Cc1cc[nH]c1)C(=O)C=O 258636084 573352056 /nfs/dbraw/zinc/35/20/56/573352056.db2.gz FFSVWODVMOMMFO-UHFFFAOYSA-N 0 0 166.180 0.172 10 0 ACAERN 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/nfs/dbraw/zinc/35/21/89/573352189.db2.gz KAYIEWLMMRGSPE-VKHMYHEASA-N 0 0 155.226 0.890 10 0 ACAERN Cc1nc(N)c2c(n1)CCO2 107117164 573352220 /nfs/dbraw/zinc/35/22/20/573352220.db2.gz JFRQQRDCALQNSF-UHFFFAOYSA-N 0 0 151.169 0.302 10 0 ACAERN COC(=O)NCCc1ncc(C)o1 74553007 573352222 /nfs/dbraw/zinc/35/22/22/573352222.db2.gz XXCVMMHLSBGCLG-UHFFFAOYSA-N 0 0 184.195 0.882 10 0 ACAERN CC(C)[C@@H]1CS(=O)(=O)C[C@@H](C)N1 86276837 573352245 /nfs/dbraw/zinc/35/22/45/573352245.db2.gz NPRXCKRZOLJZJR-SFYZADRCSA-N 0 0 191.296 0.418 10 0 ACAERN Cc1nc([O-])c(C[NH3+])s1 107116330 573352262 /nfs/dbraw/zinc/35/22/62/573352262.db2.gz KKKRMSKVNOHYLF-UHFFFAOYSA-N 0 0 144.199 0.616 10 0 ACAERN CSCC[C@H]1N[C@@H](C)CNC1=O 238367649 573353268 /nfs/dbraw/zinc/35/32/68/573353268.db2.gz CBFXUWIJWILHSI-NKWVEPMBSA-N 0 0 188.296 0.216 10 0 ACAERN COC(=O)C1(c2nnns2)CCC1 259609275 573353279 /nfs/dbraw/zinc/35/32/79/573353279.db2.gz XAWBMZJDCDQIKS-UHFFFAOYSA-N 0 0 199.235 0.528 10 0 ACAERN NOCc1cccc(CCO)c1 259424755 573353284 /nfs/dbraw/zinc/35/32/84/573353284.db2.gz KMOCFTFWRDCLPY-UHFFFAOYSA-N 0 0 167.208 0.612 10 0 ACAERN CC(C)(C)Cc1nc([C@@H](N)CO)no1 129678238 573353287 /nfs/dbraw/zinc/35/32/87/573353287.db2.gz JZOHIFSMOBKXMP-LURJTMIESA-N 0 0 199.254 0.650 10 0 ACAERN O=C([O-])COCC[NH2+]C1CCCC1 129684466 573353302 /nfs/dbraw/zinc/35/33/02/573353302.db2.gz CPIVTJWAUDGJBN-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN NOCc1cc(F)c2c(c1)OCO2 258006188 573353332 /nfs/dbraw/zinc/35/33/32/573353332.db2.gz GZBRBQMSPLFBIU-UHFFFAOYSA-N 0 0 185.154 0.945 10 0 ACAERN CCOC(=O)[C@@H]1C[C@@H](O)C[C@@H]1C 117576601 573353346 /nfs/dbraw/zinc/35/33/46/573353346.db2.gz NETDRVVZJOZXPR-BIIVOSGPSA-N 0 0 172.224 0.957 10 0 ACAERN ONC1CCOCC1 117484364 573353351 /nfs/dbraw/zinc/35/33/51/573353351.db2.gz PPMSJQNDXPPCQM-UHFFFAOYSA-N 0 0 117.148 0.144 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[NH+]1CCNCC1 86293013 573353352 /nfs/dbraw/zinc/35/33/52/573353352.db2.gz XYOXPKPNQBABBU-HTQZYQBOSA-N 0 0 186.255 0.001 10 0 ACAERN CC(C)[C@@H]1NCC(=O)N1C1CCC1 124174801 573353373 /nfs/dbraw/zinc/35/33/73/573353373.db2.gz CMWCCPVTBSCBGQ-SNVBAGLBSA-N 0 0 182.267 0.953 10 0 ACAERN CCON[C@H](C)[C@H](C)C(=O)OC 86302327 573353398 /nfs/dbraw/zinc/35/33/98/573353398.db2.gz LLZRTVCTPZTFSA-NKWVEPMBSA-N 0 0 175.228 0.725 10 0 ACAERN CC(C)[C@H](C)c1nc([C@@H](N)CO)no1 129701312 573353402 /nfs/dbraw/zinc/35/34/02/573353402.db2.gz RDEDSAVBDBCAAD-BQBZGAKWSA-N 0 0 199.254 0.821 10 0 ACAERN O=c1[nH]c2cc(CO)ccc2o1 74536458 573353426 /nfs/dbraw/zinc/35/34/26/573353426.db2.gz MHIIKAZVKKQSEW-UHFFFAOYSA-N 0 0 165.148 0.613 10 0 ACAERN O=C1C[C@H]2CSCC[C@H]2N1 107118696 573353430 /nfs/dbraw/zinc/35/34/30/573353430.db2.gz MQFVXPLRVCOAHW-NTSWFWBYSA-N 0 0 157.238 0.628 10 0 ACAERN COC(=O)[C@@H]1CNc2ncccc2O1 238368283 573353440 /nfs/dbraw/zinc/35/34/40/573353440.db2.gz LAGTYHTZIRUFBJ-ZETCQYMHSA-N 0 0 194.190 0.428 10 0 ACAERN O=C1CC[C@H]2CSC[C@H]2N1 107118684 573353449 /nfs/dbraw/zinc/35/34/49/573353449.db2.gz QWTUNSIMDDIFCY-NTSWFWBYSA-N 0 0 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573353817 /nfs/dbraw/zinc/35/38/17/573353817.db2.gz MQFVXPLRVCOAHW-PHDIDXHHSA-N 0 0 157.238 0.628 10 0 ACAERN CC(C)C(=O)CN1CCN(C)C1=O 86276949 573353825 /nfs/dbraw/zinc/35/38/25/573353825.db2.gz JWUOAIBINBHOII-UHFFFAOYSA-N 0 0 184.239 0.579 10 0 ACAERN COc1ccc(N)cc1[C@@H]([NH3+])[C@@H](C)O 238367773 573353848 /nfs/dbraw/zinc/35/38/48/573353848.db2.gz DTHFSXGAKBABAF-LDWIPMOCSA-N 0 0 196.250 0.658 10 0 ACAERN CC(C)[C@@H]1CSC[C@H](C(=O)[O-])[NH2+]1 86276919 573353876 /nfs/dbraw/zinc/35/38/76/573353876.db2.gz OKUVQDAGRBYPPC-NKWVEPMBSA-N 0 0 189.280 0.801 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH+]1CCNCC1 86293012 573353897 /nfs/dbraw/zinc/35/38/97/573353897.db2.gz XYOXPKPNQBABBU-JGVFFNPUSA-N 0 0 186.255 0.001 10 0 ACAERN O=C([O-])C1=CC=CC2=[NH+]CCN12 107120308 573353899 /nfs/dbraw/zinc/35/38/99/573353899.db2.gz JYBFUGMYDWQXJW-UHFFFAOYSA-N 0 0 164.164 0.239 10 0 ACAERN CN1CCCn2ncc(C=O)c21 107120494 573353918 /nfs/dbraw/zinc/35/39/18/573353918.db2.gz FVZIRELJSUULFI-UHFFFAOYSA-N 0 0 165.196 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/nfs/dbraw/zinc/35/39/88/573353988.db2.gz GLMNBTJHRUQVSX-HTQZYQBOSA-N 0 0 191.296 0.418 10 0 ACAERN Nc1c(C2CC2)nn2c1NCC2 107120387 573353993 /nfs/dbraw/zinc/35/39/93/573353993.db2.gz WQLYBCWFGOHQJM-UHFFFAOYSA-N 0 0 164.212 0.768 10 0 ACAERN CC(C)[C@@H]1CS(=O)(=O)C[C@H](C)N1 86276838 573353995 /nfs/dbraw/zinc/35/39/95/573353995.db2.gz NPRXCKRZOLJZJR-YUMQZZPRSA-N 0 0 191.296 0.418 10 0 ACAERN C[N@@H+]1CC[C@@](C)(CC(=O)[O-])C1 107118639 573354020 /nfs/dbraw/zinc/35/40/20/573354020.db2.gz MLEQETDUPDCKSA-QMMMGPOBSA-N 0 0 157.213 0.803 10 0 ACAERN CC(C)CCc1nc([C@@H](N)CO)no1 129705641 573354025 /nfs/dbraw/zinc/35/40/25/573354025.db2.gz NIZNCXZRTSBHAM-ZETCQYMHSA-N 0 0 199.254 0.650 10 0 ACAERN C/C=C\c1nnc(C[C@@H]([NH3+])C(=O)[O-])o1 308361897 573354066 /nfs/dbraw/zinc/35/40/66/573354066.db2.gz HEXHYLFAYWLMFL-RLUJCOFPSA-N 0 0 197.194 0.057 10 0 ACAERN CSC(=O)c1n[nH]cc1N 258009836 573354067 /nfs/dbraw/zinc/35/40/67/573354067.db2.gz AXMPKDMPLVMJIP-UHFFFAOYSA-N 0 0 157.198 0.495 10 0 ACAERN 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GPBBBHTXFDSYBT-UHFFFAOYSA-N 0 0 166.228 0.614 10 0 ACAERN CC(C)OC[C@H](NN)c1cncnc1 129722481 573358786 /nfs/dbraw/zinc/35/87/86/573358786.db2.gz YMCKQZYSIHFDOE-VIFPVBQESA-N 0 0 196.254 0.406 10 0 ACAERN CSCOCCCO 238368923 573358789 /nfs/dbraw/zinc/35/87/89/573358789.db2.gz ZNDYEEQHMDAYIA-UHFFFAOYSA-N 0 0 136.216 0.706 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2CCC[C@H]2C1 107122020 573358796 /nfs/dbraw/zinc/35/87/96/573358796.db2.gz XVVLJMKKWDIQOL-BIIVOSGPSA-N 0 0 169.224 0.849 10 0 ACAERN CCC(=O)NCCc1c[nH]c(C)n1 74579662 573358803 /nfs/dbraw/zinc/35/88/03/573358803.db2.gz JGDFHIVBVJOGOF-UHFFFAOYSA-N 0 0 181.239 0.787 10 0 ACAERN CC(C)(O)CCN1CCNC1=O 107123864 573358816 /nfs/dbraw/zinc/35/88/16/573358816.db2.gz JKQAJVYHKGGVOZ-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN CNS(=O)(=O)N=c1[nH]ccs1 74625799 573358870 /nfs/dbraw/zinc/35/88/70/573358870.db2.gz ZHMKHXXSERCIRZ-UHFFFAOYSA-N 0 0 193.253 0.019 10 0 ACAERN CC(C)n1c(N)c(N=O)c(=O)[nH]c1=O 117609347 573358875 /nfs/dbraw/zinc/35/88/75/573358875.db2.gz ZTXWINIAZDSNBE-UHFFFAOYSA-N 0 0 198.182 0.098 10 0 ACAERN N[C@@H](CO)c1noc(CC2CC2)n1 129738536 573358902 /nfs/dbraw/zinc/35/89/02/573358902.db2.gz YZRPPEZJMITLFA-LURJTMIESA-N 0 0 183.211 0.014 10 0 ACAERN CCCN(C)C(=O)c1n[nH]c(C)c1N 50305580 573358918 /nfs/dbraw/zinc/35/89/18/573358918.db2.gz DUYMZMBGVWOOJF-UHFFFAOYSA-N 0 0 196.254 0.782 10 0 ACAERN C[C@H](Nc1nnc(N)o1)[C@H]1CCOC1 235573011 573358942 /nfs/dbraw/zinc/35/89/42/573358942.db2.gz RBEBMMCXEXMPBK-WDSKDSINSA-N 0 0 198.226 0.489 10 0 ACAERN CC(=O)c1nc2ncc(Cl)cn2n1 214861639 573358947 /nfs/dbraw/zinc/35/89/47/573358947.db2.gz AYUDQRVFISXYGQ-UHFFFAOYSA-N 0 0 196.597 0.980 10 0 ACAERN COCCc1ncc(CCO)s1 258299702 573358962 /nfs/dbraw/zinc/35/89/62/573358962.db2.gz ZPGAFFVPFXQPGM-UHFFFAOYSA-N 0 0 187.264 0.867 10 0 ACAERN OC[C@@H]1COc2cccnc2N1 107120699 573359013 /nfs/dbraw/zinc/35/90/13/573359013.db2.gz MLSBKRLMSBLCSD-ZCFIWIBFSA-N 0 0 166.180 0.247 10 0 ACAERN COC(=O)c1cc(F)ccc1C(N)=O 117638213 573359022 /nfs/dbraw/zinc/35/90/22/573359022.db2.gz SNENXONBQPJEHA-UHFFFAOYSA-N 0 0 197.165 0.711 10 0 ACAERN O=C1CCN(c2cncc(Cl)n2)C1 307131494 573359043 /nfs/dbraw/zinc/35/90/43/573359043.db2.gz TUEQKNDDUWEBHK-UHFFFAOYSA-N 0 0 197.625 0.909 10 0 ACAERN CC(=O)NCCc1c[nH]c(C)n1 74579659 573359044 /nfs/dbraw/zinc/35/90/44/573359044.db2.gz ICMBHJFLRIPAAJ-UHFFFAOYSA-N 0 0 167.212 0.397 10 0 ACAERN CC[C@H](C)NC(=O)NCOC 74626599 573359061 /nfs/dbraw/zinc/35/90/61/573359061.db2.gz SHVAOBYQVPXUNH-LURJTMIESA-N 0 0 160.217 0.688 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[NH+]1CCC(=O)CC1 86306746 573359076 /nfs/dbraw/zinc/35/90/76/573359076.db2.gz RFAJOJDVEQGMPR-HTQZYQBOSA-N 0 0 199.250 0.761 10 0 ACAERN C[C@H](Nc1nnc(N)o1)[C@@H]1CCCO1 235572928 573359078 /nfs/dbraw/zinc/35/90/78/573359078.db2.gz FXQPDMVVEINPCM-WDSKDSINSA-N 0 0 198.226 0.631 10 0 ACAERN COC(=O)[C@H]1[C@@H](O)C[C@@H]2CCC[C@@H]21 238369270 573359100 /nfs/dbraw/zinc/35/91/00/573359100.db2.gz RBNQWAHNNMJZJY-XSPKLOCKSA-N 0 0 184.235 0.957 10 0 ACAERN CC(C)N1C[C@@H](CCO)COC1=O 259427059 573359120 /nfs/dbraw/zinc/35/91/20/573359120.db2.gz UDFZQDZKKXXEJJ-MRVPVSSYSA-N 0 0 187.239 0.846 10 0 ACAERN C[C@@H]1NC(=O)c2sc(N)nc21 107121988 573359125 /nfs/dbraw/zinc/35/91/25/573359125.db2.gz XQDNTZVPNTVZGQ-REOHCLBHSA-N 0 0 169.209 0.530 10 0 ACAERN COCNC(=O)NCC(C)C 74626595 573359126 /nfs/dbraw/zinc/35/91/26/573359126.db2.gz GMEGHQBCCHQBHL-UHFFFAOYSA-N 0 0 160.217 0.546 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nnc([C@H](C)N)o1 689883268 573359136 /nfs/dbraw/zinc/35/91/36/573359136.db2.gz OIGBBUCZCJSKHF-HCWXCVPCSA-N 0 0 183.211 0.592 10 0 ACAERN C[C@@H]1C[C@@H](C(=O)[O-])C[NH2+][C@@H]1C 107118624 573357056 /nfs/dbraw/zinc/35/70/56/573357056.db2.gz LJLQCICAGPWEAI-FSDSQADBSA-N 0 0 157.213 0.705 10 0 ACAERN CC(C)CCc1nc([C@H](N)CO)no1 129705479 573357068 /nfs/dbraw/zinc/35/70/68/573357068.db2.gz NIZNCXZRTSBHAM-SSDOTTSWSA-N 0 0 199.254 0.650 10 0 ACAERN CNc1ccc(C(=O)CN)cc1 107120335 573357069 /nfs/dbraw/zinc/35/70/69/573357069.db2.gz QHILWQJAGRGIBQ-UHFFFAOYSA-N 0 0 164.208 0.870 10 0 ACAERN CC[C@@H](C)NC(=O)NCOC 74626598 573359187 /nfs/dbraw/zinc/35/91/87/573359187.db2.gz SHVAOBYQVPXUNH-ZCFIWIBFSA-N 0 0 160.217 0.688 10 0 ACAERN CN1CC(O)(c2cccs2)C1 107122266 573359189 /nfs/dbraw/zinc/35/91/89/573359189.db2.gz WTMYQMVBILVVKA-UHFFFAOYSA-N 0 0 169.249 0.881 10 0 ACAERN COC[C@H](C(=O)OC)C1CC1 258299509 573359193 /nfs/dbraw/zinc/35/91/93/573359193.db2.gz OFCLJDNWUJSDFZ-ZETCQYMHSA-N 0 0 158.197 0.832 10 0 ACAERN Cn1nc(N)c2c1CCSC2 107122289 573359196 /nfs/dbraw/zinc/35/91/96/573359196.db2.gz MNEXCMFIQGLQOA-UHFFFAOYSA-N 0 0 169.253 0.792 10 0 ACAERN CC1(C)C[C@H](ON)CCO1 259426906 573359217 /nfs/dbraw/zinc/35/92/17/573359217.db2.gz TWEMBCHKJHTPSK-ZCFIWIBFSA-N 0 0 145.202 0.834 10 0 ACAERN COCNC(=O)NCc1ccco1 74626649 573359232 /nfs/dbraw/zinc/35/92/32/573359232.db2.gz STYODORUMAZJNY-UHFFFAOYSA-N 0 0 184.195 0.683 10 0 ACAERN COCNC(=O)NC[C@H]1CCCO1 74626628 573359251 /nfs/dbraw/zinc/35/92/51/573359251.db2.gz XHSMXNAPTAQISB-SSDOTTSWSA-N 0 0 188.227 0.069 10 0 ACAERN Nc1nc(=S)[nH]c2c1CCN2 107121640 573359279 /nfs/dbraw/zinc/35/92/79/573359279.db2.gz GOOTZECDZUDEGL-UHFFFAOYSA-N 0 0 168.225 0.316 10 0 ACAERN CC(C)(C)C[C@H](O)CS(C)(=O)=O 258295013 573359284 /nfs/dbraw/zinc/35/92/84/573359284.db2.gz WBTLIPAIIYGPML-ZETCQYMHSA-N 0 0 194.296 0.828 10 0 ACAERN O=C(NCCF)[C@@H](O)C1CCCC1 308363099 573359294 /nfs/dbraw/zinc/35/92/94/573359294.db2.gz FRTLFWLUEALWJV-QMMMGPOBSA-N 0 0 189.230 0.623 10 0 ACAERN C[C@@H](O)Cc1cnc(CCO)s1 258297759 573359295 /nfs/dbraw/zinc/35/92/95/573359295.db2.gz ZLWNGMXNZWCWMM-ZCFIWIBFSA-N 0 0 187.264 0.601 10 0 ACAERN COC[C@@H](O)C(=O)OCC[C@@H](C)F 308363457 573359318 /nfs/dbraw/zinc/35/93/18/573359318.db2.gz MWZVWKDCTFAYAW-RNFRBKRXSA-N 0 0 194.202 0.285 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[NH+]1CC(C)(O)C1 86310776 573359344 /nfs/dbraw/zinc/35/93/44/573359344.db2.gz SEMOMAUQOQLNTK-RNFRBKRXSA-N 0 0 187.239 0.162 10 0 ACAERN CCCNN[C@@H]1C(=O)NCC[C@@H]1C 308364369 573359352 /nfs/dbraw/zinc/35/93/52/573359352.db2.gz NNKBQFXEFHKZPS-YUMQZZPRSA-N 0 0 185.271 0.015 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)N1CC[C@H](O)C1 124192456 573359355 /nfs/dbraw/zinc/35/93/55/573359355.db2.gz OAQYCZXHBRPXJP-XHNCKOQMSA-N 0 0 199.250 0.005 10 0 ACAERN CO[C@@H]1C[C@H]1c1nnc([C@@H](C)N)o1 689883288 573359391 /nfs/dbraw/zinc/35/93/91/573359391.db2.gz OIGBBUCZCJSKHF-HSUXUTPPSA-N 0 0 183.211 0.592 10 0 ACAERN Cc1cnn(-c2cnc(N)nc2)c1 117634136 573359411 /nfs/dbraw/zinc/35/94/11/573359411.db2.gz IHKQKTZXAPEVGQ-UHFFFAOYSA-N 0 0 175.195 0.553 10 0 ACAERN CSCNC(=O)N1CCOCC1 238368473 573359420 /nfs/dbraw/zinc/35/94/20/573359420.db2.gz OCDIQQAPBIUREV-UHFFFAOYSA-N 0 0 190.268 0.349 10 0 ACAERN C[C@H](O)C(=O)OC[C@]1(F)CCOC1 308364163 573359435 /nfs/dbraw/zinc/35/94/35/573359435.db2.gz GHBUIKOJBIDPAQ-XPUUQOCRSA-N 0 0 192.186 0.039 10 0 ACAERN Nc1cnnc([C@H]2CCOC2)c1 259426206 573359460 /nfs/dbraw/zinc/35/94/60/573359460.db2.gz JYEAKNCKMPXKNH-LURJTMIESA-N 0 0 165.196 0.563 10 0 ACAERN CCn1nc2c(c1N)COC2 258637457 573359469 /nfs/dbraw/zinc/35/94/69/573359469.db2.gz YIVDPRUFAOHXBV-UHFFFAOYSA-N 0 0 153.185 0.515 10 0 ACAERN COC(=O)/C(C)=C/CN1CC(OC)C1 308562737 573359472 /nfs/dbraw/zinc/35/94/72/573359472.db2.gz YLCMMIHZFDPSPL-XBXARRHUSA-N 0 0 199.250 0.436 10 0 ACAERN CCOC1CC(NC(=O)[C@H](C)O)C1 308365250 573359477 /nfs/dbraw/zinc/35/94/77/573359477.db2.gz NUMGHZAKWHVFBM-KKMMWDRVSA-N 0 0 187.239 0.051 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](C2CC2)CCN1 238368713 573359482 /nfs/dbraw/zinc/35/94/82/573359482.db2.gz HJQRRPSDQNWJQC-IUCAKERBSA-N 0 0 183.251 0.938 10 0 ACAERN CNC(=O)OCCOC(=O)C(C)C 308364296 573359498 /nfs/dbraw/zinc/35/94/98/573359498.db2.gz NKIUSAXLWREFPG-UHFFFAOYSA-N 0 0 189.211 0.542 10 0 ACAERN CCN[C@@H](CO)c1cscn1 107123914 573359502 /nfs/dbraw/zinc/35/95/02/573359502.db2.gz AWOREKOPOIYHIL-LURJTMIESA-N 0 0 172.253 0.786 10 0 ACAERN CON(C)C(=O)Cc1cncnc1 308363614 573359561 /nfs/dbraw/zinc/35/95/61/573359561.db2.gz MZQBFEVGNROVNL-UHFFFAOYSA-N 0 0 181.195 0.039 10 0 ACAERN COc1ccn2cnnc2c1F 238369129 573359563 /nfs/dbraw/zinc/35/95/63/573359563.db2.gz NSBIKBOTSHAIKN-UHFFFAOYSA-N 0 0 167.143 0.877 10 0 ACAERN COc1cc(N)cc2c1C(=O)OCC2 238368755 573359644 /nfs/dbraw/zinc/35/96/44/573359644.db2.gz UTBFTLANYHSMGE-UHFFFAOYSA-N 0 0 193.202 0.990 10 0 ACAERN C[C@@H](CO)C1=NOCC1 238369338 573359692 /nfs/dbraw/zinc/35/96/92/573359692.db2.gz AAHIUYDEYUAMBO-YFKPBYRVSA-N 0 0 129.159 0.391 10 0 ACAERN CC(=O)CC(=O)NC[C@](C)(O)C1CC1 308562135 573359737 /nfs/dbraw/zinc/35/97/37/573359737.db2.gz FWAFLVRCUUMJIK-JTQLQIEISA-N 0 0 199.250 0.243 10 0 ACAERN COC1(OC)CCCC(=O)[C@]1(C)N 238360674 573363914 /nfs/dbraw/zinc/36/39/14/573363914.db2.gz UKRMKUWOYAGCKE-QMMMGPOBSA-N 0 0 187.239 0.446 10 0 ACAERN Cc1nc([C@@]2(C)C[C@@H]2C)c(N)n1N 714683115 573363915 /nfs/dbraw/zinc/36/39/15/573363915.db2.gz ZQJSGAGVFVQTQN-CDUCUWFYSA-N 0 0 180.255 0.785 10 0 ACAERN CS(=O)(=O)C[C@@H]1CCCC[C@@H]1O 238360783 573363939 /nfs/dbraw/zinc/36/39/39/573363939.db2.gz LIDUXBFWKHAQJY-YUMQZZPRSA-N 0 0 192.280 0.582 10 0 ACAERN CNC(=S)NC[C@H](C)C(C)=O 238362303 573363942 /nfs/dbraw/zinc/36/39/42/573363942.db2.gz LZRWGARGCGLJCI-YFKPBYRVSA-N 0 0 174.269 0.305 10 0 ACAERN COc1cc(C(O)O)ccc1F 238362062 573363958 /nfs/dbraw/zinc/36/39/58/573363958.db2.gz PZBREFJDBGJAKN-UHFFFAOYSA-N 0 0 172.155 0.818 10 0 ACAERN COC(=O)C[C@@H]1CCCCNC1=O 201182867 573363963 /nfs/dbraw/zinc/36/39/63/573363963.db2.gz KCEMRKYPJSAIEY-ZETCQYMHSA-N 0 0 185.223 0.466 10 0 ACAERN COC1(OC)CC[C@@H]1CCO 238361431 573363964 /nfs/dbraw/zinc/36/39/64/573363964.db2.gz PIHZLVXPOBIDLT-SSDOTTSWSA-N 0 0 160.213 0.768 10 0 ACAERN Cc1[nH+]c(C(=O)[O-])c2cccc(N)n12 258316542 573363971 /nfs/dbraw/zinc/36/39/71/573363971.db2.gz PEJAHHHUPORBTF-UHFFFAOYSA-N 0 0 191.190 0.923 10 0 ACAERN C[C@@H]1C(=O)NCC2(CCCC2)C1=O 107128185 573363990 /nfs/dbraw/zinc/36/39/90/573363990.db2.gz JBTYQBFKSCKZON-ZETCQYMHSA-N 0 0 181.235 0.882 10 0 ACAERN COCSCCNC(C)=O 238361582 573364002 /nfs/dbraw/zinc/36/40/02/573364002.db2.gz OXUXIHRBCBURTC-UHFFFAOYSA-N 0 0 163.242 0.460 10 0 ACAERN CSCC[C@@]1(C)NC(=O)NC1=O 238361909 573364027 /nfs/dbraw/zinc/36/40/27/573364027.db2.gz RAYIFUFYNXUKQK-SSDOTTSWSA-N 0 0 188.252 0.338 10 0 ACAERN CO[C@@H]1CC(=O)C[C@@H]2CC(=O)[C@@H]21 238361166 573364032 /nfs/dbraw/zinc/36/40/32/573364032.db2.gz NAENHRQIPIOZHS-JISRMSBWSA-N 0 0 168.192 0.570 10 0 ACAERN CCc1nc2c(=O)[nH]cnc2[nH]1 117730667 573364077 /nfs/dbraw/zinc/36/40/77/573364077.db2.gz APORLFLUGRLJBM-UHFFFAOYSA-N 0 0 164.168 0.209 10 0 ACAERN Cc1ccc([C@]2(C)CNC(=O)CO2)o1 258312743 573364084 /nfs/dbraw/zinc/36/40/84/573364084.db2.gz JWYVFBPNPICETI-JTQLQIEISA-N 0 0 195.218 0.950 10 0 ACAERN CO[C@H](C)C(=O)O[C@H]1CCO[C@H]1C 308369345 573364087 /nfs/dbraw/zinc/36/40/87/573364087.db2.gz PNTDLZVLJIEJHX-RNJXMRFFSA-N 0 0 188.223 0.742 10 0 ACAERN OC[C@H]1COc2c(F)cccc2N1 107129150 573364090 /nfs/dbraw/zinc/36/40/90/573364090.db2.gz QKZIABWZIPYVCX-LURJTMIESA-N 0 0 183.182 0.991 10 0 ACAERN COc1ccc2c(c1F)C(=O)C(=O)N2 238362212 573364098 /nfs/dbraw/zinc/36/40/98/573364098.db2.gz AMEORFGEINBCEC-UHFFFAOYSA-N 0 0 195.149 0.969 10 0 ACAERN N#CN1C[C@H](C2CCOCC2)NC1=O 259428918 573364102 /nfs/dbraw/zinc/36/41/02/573364102.db2.gz LSOJIQMADFOWLS-MRVPVSSYSA-N 0 0 195.222 0.288 10 0 ACAERN CCn1c(N)c[nH]c1=S 258318058 573364106 /nfs/dbraw/zinc/36/41/06/573364106.db2.gz WHNZDKHDFZFKNU-UHFFFAOYSA-N 0 0 143.215 0.774 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)C(C)(F)F 308368957 573364121 /nfs/dbraw/zinc/36/41/21/573364121.db2.gz PKXANEOJFSIJCS-NTSWFWBYSA-N 0 0 193.193 0.935 10 0 ACAERN COc1ccc2c(c1)NC=N[C@H]2O 238361634 573364140 /nfs/dbraw/zinc/36/41/40/573364140.db2.gz NWGQYVPKLZYCOS-VIFPVBQESA-N 0 0 178.191 0.949 10 0 ACAERN COC(=O)c1ncc(O)cc1OC 238361233 573364183 /nfs/dbraw/zinc/36/41/83/573364183.db2.gz OIUPFFURSCLJTJ-UHFFFAOYSA-N 0 0 183.163 0.582 10 0 ACAERN COCCC[C@H]1COC(=O)N1 258638273 573364184 /nfs/dbraw/zinc/36/41/84/573364184.db2.gz WOVZSNJYIWEBDR-LURJTMIESA-N 0 0 159.185 0.521 10 0 ACAERN c1cc2c3c(cn2c1)CN=3 39077793 573364218 /nfs/dbraw/zinc/36/42/18/573364218.db2.gz KYZGVYRCVJCYMV-UHFFFAOYSA-N 0 0 130.150 0.791 10 0 ACAERN CCC[C@H]([NH2+][C@@H](C)CCO)C(=O)[O-] 132985934 573364229 /nfs/dbraw/zinc/36/42/29/573364229.db2.gz HTDGOJWDQZKIKB-YUMQZZPRSA-N 0 0 189.255 0.600 10 0 ACAERN CC[C@@](C)(O)c1cnnn1C 642815927 573364231 /nfs/dbraw/zinc/36/42/31/573364231.db2.gz VWNLQCVLYDNWNI-SSDOTTSWSA-N 0 0 155.201 0.066 10 0 ACAERN COC(=O)[C@@H]1[C@H](C)O[C@@H](O)C1(C)C 238362138 573364232 /nfs/dbraw/zinc/36/42/32/573364232.db2.gz VMUPZYYDVAJZFG-VMHSAVOQSA-N 0 0 188.223 0.539 10 0 ACAERN COCCNC(=O)Cc1ocnc1C 74645413 573364252 /nfs/dbraw/zinc/36/42/52/573364252.db2.gz PPSFORVGFGKKPT-UHFFFAOYSA-N 0 0 198.222 0.288 10 0 ACAERN O=C(/C=C\C1CCC1)N1CC(O)C1 308368168 573364260 /nfs/dbraw/zinc/36/42/60/573364260.db2.gz JCWLMADEGUWDHU-PLNGDYQASA-N 0 0 181.235 0.546 10 0 ACAERN CCOC1CC(OC(=O)[C@@H](C)O)C1 308368937 573364285 /nfs/dbraw/zinc/36/42/85/573364285.db2.gz PJRZMNKJVCSNPS-JECWYVHBSA-N 0 0 188.223 0.478 10 0 ACAERN C[C@@H](O)/C=C/CSCCO 238380016 573364307 /nfs/dbraw/zinc/36/43/07/573364307.db2.gz WCOLSCUWLKKMNE-TYWZFMJISA-N 0 0 162.254 0.649 10 0 ACAERN CCc1[nH]nc(C(=O)N(C)OC)c1N 50307200 573364311 /nfs/dbraw/zinc/36/43/11/573364311.db2.gz WYRJNXRGTXKUMG-UHFFFAOYSA-N 0 0 198.226 0.188 10 0 ACAERN CNC(=S)NC(=N)c1ccccn1 238361627 573364330 /nfs/dbraw/zinc/36/43/30/573364330.db2.gz VRSIWGUREQJEPZ-UHFFFAOYSA-N 0 0 194.263 0.501 10 0 ACAERN COC(=O)C(=O)c1cccc(N)c1 238360629 573364344 /nfs/dbraw/zinc/36/43/44/573364344.db2.gz YNEDNPPGOITFAT-UHFFFAOYSA-N 0 0 179.175 0.625 10 0 ACAERN CC(C)[C@@H]1NCN(C2CCC2)C1=O 124206813 573364382 /nfs/dbraw/zinc/36/43/82/573364382.db2.gz MQTWNXXPFHKTNU-VIFPVBQESA-N 0 0 182.267 0.953 10 0 ACAERN COC[C@@H](C(=O)OC)[C@@H]1CCOC1 258316817 573364392 /nfs/dbraw/zinc/36/43/92/573364392.db2.gz XLKGZKSUXCXONO-HTQZYQBOSA-N 0 0 188.223 0.459 10 0 ACAERN COCCc1nnc2n1CCC[C@@H]2O 258314473 573364432 /nfs/dbraw/zinc/36/44/32/573364432.db2.gz PHYPYXMDZLMYKH-ZETCQYMHSA-N 0 0 197.238 0.294 10 0 ACAERN Cc1ncc(NC(=O)C(C)(C)O)s1 642815534 573364436 /nfs/dbraw/zinc/36/44/36/573364436.db2.gz GWYCNHLDEUMVIM-UHFFFAOYSA-N 0 0 199.255 0.641 10 0 ACAERN CNC(=S)N1CCC[C@@H]1CCO 238361114 573365371 /nfs/dbraw/zinc/36/53/71/573365371.db2.gz ACESOFMHFUFJBW-SSDOTTSWSA-N 0 0 188.296 0.338 10 0 ACAERN CNC(=S)NC(=N)c1cccnc1 238361650 573365385 /nfs/dbraw/zinc/36/53/85/573365385.db2.gz RXTIKZNZWMWNFH-UHFFFAOYSA-N 0 0 194.263 0.501 10 0 ACAERN CN1CC(O)(c2cccc(F)c2)C1 107128124 573365401 /nfs/dbraw/zinc/36/54/01/573365401.db2.gz MQDMPVAIQJKZJJ-UHFFFAOYSA-N 0 0 181.210 0.959 10 0 ACAERN COC1(OC)CCC(=O)[C@]1(C)N 238360496 573365407 /nfs/dbraw/zinc/36/54/07/573365407.db2.gz FXAVICRHMIJILS-ZETCQYMHSA-N 0 0 173.212 0.056 10 0 ACAERN C[C@@H](CO)c1cccc([C@@H](O)CO)c1 258008440 573365415 /nfs/dbraw/zinc/36/54/15/573365415.db2.gz HCGPOPNYJGLXKC-KWQFWETISA-N 0 0 196.246 0.808 10 0 ACAERN C[NH+]1CCC(F)(CC(=O)[O-])CC1 107125127 573365430 /nfs/dbraw/zinc/36/54/30/573365430.db2.gz HBAZTYGKMVNWEP-UHFFFAOYSA-N 0 0 175.203 0.895 10 0 ACAERN CCOC(=O)C(C)(C)[S@](C)=O 149532397 573365445 /nfs/dbraw/zinc/36/54/45/573365445.db2.gz KYFUDRBZWRQTFE-LLVKDONJSA-N 0 0 178.253 0.707 10 0 ACAERN Cc1noc(CC(=O)NC(C)C)n1 74639073 573365448 /nfs/dbraw/zinc/36/54/48/573365448.db2.gz ZFHVSGKKDYKFTK-UHFFFAOYSA-N 0 0 183.211 0.445 10 0 ACAERN CC(C)(CO)CC1OCCO1 258492794 573365453 /nfs/dbraw/zinc/36/54/53/573365453.db2.gz KIFMMWSXRGZFSS-UHFFFAOYSA-N 0 0 160.213 0.768 10 0 ACAERN CCOC1CC(OC(=O)[C@H](C)O)C1 308368939 573365474 /nfs/dbraw/zinc/36/54/74/573365474.db2.gz PJRZMNKJVCSNPS-KKMMWDRVSA-N 0 0 188.223 0.478 10 0 ACAERN CNc1nnc2c(=S)[nH]ccn12 238361124 573365475 /nfs/dbraw/zinc/36/54/75/573365475.db2.gz UVPFCCVKEUYKIC-UHFFFAOYSA-N 0 0 181.224 0.829 10 0 ACAERN CCC[S@](=O)CCC(N)=O 113657552 573365486 /nfs/dbraw/zinc/36/54/86/573365486.db2.gz ZDVSAJBYRDKWFC-SNVBAGLBSA-N 0 0 163.242 0.021 10 0 ACAERN CCCN1C(=O)OCC[C@H]1CCO 259428863 573365496 /nfs/dbraw/zinc/36/54/96/573365496.db2.gz UJUAVYLDTQGMPM-MRVPVSSYSA-N 0 0 187.239 0.990 10 0 ACAERN COC[C@H](CO)c1ccccn1 258315085 573365525 /nfs/dbraw/zinc/36/55/25/573365525.db2.gz XISWPZVWYFEAEC-QMMMGPOBSA-N 0 0 167.208 0.804 10 0 ACAERN CSCC[C@@H]1CNC(=O)C1 238361183 573365538 /nfs/dbraw/zinc/36/55/38/573365538.db2.gz NHMUDVZLHSUBAD-LURJTMIESA-N 0 0 159.254 0.876 10 0 ACAERN CC(C)C[C@H](CO)CON 258492865 573365543 /nfs/dbraw/zinc/36/55/43/573365543.db2.gz KJSBWXDSFDDWBJ-SSDOTTSWSA-N 0 0 147.218 0.531 10 0 ACAERN CC(C)[C@H]1NCN(C2CCC2)C1=O 124206644 573365562 /nfs/dbraw/zinc/36/55/62/573365562.db2.gz MQTWNXXPFHKTNU-SECBINFHSA-N 0 0 182.267 0.953 10 0 ACAERN CC(C)C[C@@H](CO)CON 258492868 573365578 /nfs/dbraw/zinc/36/55/78/573365578.db2.gz KJSBWXDSFDDWBJ-ZETCQYMHSA-N 0 0 147.218 0.531 10 0 ACAERN CS(=O)(=O)C[C@@H]1CCCC1=O 238360756 573365594 /nfs/dbraw/zinc/36/55/94/573365594.db2.gz RAVCNSLXDADJJI-LURJTMIESA-N 0 0 176.237 0.400 10 0 ACAERN COc1cccc(C(=O)NC(C)=O)c1 238362204 573365598 /nfs/dbraw/zinc/36/55/98/573365598.db2.gz KDCZZMMCVHUAAP-UHFFFAOYSA-N 0 0 193.202 0.972 10 0 ACAERN CS(=O)(=O)C[C@H]1CCCC[C@H]1O 238361521 573365616 /nfs/dbraw/zinc/36/56/16/573365616.db2.gz LIDUXBFWKHAQJY-HTQZYQBOSA-N 0 0 192.280 0.582 10 0 ACAERN O=C(CCc1cocn1)NC1CC1 74643649 573365641 /nfs/dbraw/zinc/36/56/41/573365641.db2.gz GFKMPXKRSUFBEZ-UHFFFAOYSA-N 0 0 180.207 0.886 10 0 ACAERN COCCc1nnc2n1CCC[C@H]2O 258314471 573365661 /nfs/dbraw/zinc/36/56/61/573365661.db2.gz PHYPYXMDZLMYKH-SSDOTTSWSA-N 0 0 197.238 0.294 10 0 ACAERN OC[C@@H]1COc2ccc(F)cc2N1 107129143 573365666 /nfs/dbraw/zinc/36/56/66/573365666.db2.gz KHSHBLFFZWUAEN-SSDOTTSWSA-N 0 0 183.182 0.991 10 0 ACAERN CCCCN(C=O)CO 117742823 573365678 /nfs/dbraw/zinc/36/56/78/573365678.db2.gz XOVUKQFTEWWYCK-UHFFFAOYSA-N 0 0 131.175 0.195 10 0 ACAERN O=C(/C=C\C1CC1)N[C@@H]1CCOC1 308368814 573365692 /nfs/dbraw/zinc/36/56/92/573365692.db2.gz JLWXWKQFAMHQIN-ZBJFTSOASA-N 0 0 181.235 0.858 10 0 ACAERN COCc1ccc(C(=O)CN)cc1O 258008692 573365697 /nfs/dbraw/zinc/36/56/97/573365697.db2.gz HEIVXXBCVIGNDF-UHFFFAOYSA-N 0 0 195.218 0.680 10 0 ACAERN O=C([O-])C[C@@H]1[NH2+]Cc2ncncc21 107126668 573365746 /nfs/dbraw/zinc/36/57/46/573365746.db2.gz XLSODKUTXCVEHS-LURJTMIESA-N 0 0 179.179 0.096 10 0 ACAERN C[C@H]1NCC(=O)N1C1CCC1 124207257 573365765 /nfs/dbraw/zinc/36/57/65/573365765.db2.gz UHLCVALKEKIJNK-LURJTMIESA-N 0 0 154.213 0.317 10 0 ACAERN COC(=O)c1nccc(CO)c1F 238362152 573365794 /nfs/dbraw/zinc/36/57/94/573365794.db2.gz VOTOTRAZOUSROW-UHFFFAOYSA-N 0 0 185.154 0.500 10 0 ACAERN O=C1Cn2ccc(=O)cc2N1 258639768 573365805 /nfs/dbraw/zinc/36/58/05/573365805.db2.gz YQDFNRYNFNGFEE-UHFFFAOYSA-N 0 0 150.137 0.746 10 0 ACAERN Cc1cnn(CC(=O)OC2CC2)c1 308368824 573365858 /nfs/dbraw/zinc/36/58/58/573365858.db2.gz JNHNMHMJUIHBNW-UHFFFAOYSA-N 0 0 180.207 0.897 10 0 ACAERN CNC(=S)N1CCC[C@H]1CCO 238361151 573365859 /nfs/dbraw/zinc/36/58/59/573365859.db2.gz ACESOFMHFUFJBW-ZETCQYMHSA-N 0 0 188.296 0.338 10 0 ACAERN COC(=O)C[C@H]1CCCCNC1=O 201182902 573365910 /nfs/dbraw/zinc/36/59/10/573365910.db2.gz KCEMRKYPJSAIEY-SSDOTTSWSA-N 0 0 185.223 0.466 10 0 ACAERN C[N@@H+]1CCC[C@@](F)(CC(=O)[O-])C1 107125122 573365935 /nfs/dbraw/zinc/36/59/35/573365935.db2.gz LLLPZMGLGCMIHI-MRVPVSSYSA-N 0 0 175.203 0.895 10 0 ACAERN CC1=S=CC([C@@]2(O)CCCOC2)=N1 642815813 573365955 /nfs/dbraw/zinc/36/59/55/573365955.db2.gz OKWBYPMDLYFSRW-SECBINFHSA-N 0 0 199.275 0.299 10 0 ACAERN Cc1ccc(NC(=O)CON)cc1 86335212 573365369 /nfs/dbraw/zinc/36/53/69/573365369.db2.gz DSKQAQGWNKSGPR-UHFFFAOYSA-N 0 0 180.207 0.824 10 0 ACAERN COC(=O)C[C@H]1CC[C@@H](O)O1 238371848 573373095 /nfs/dbraw/zinc/37/30/95/573373095.db2.gz YTBZDWSJNVSAQU-RITPCOANSA-N 0 0 160.169 0.047 10 0 ACAERN C[C@@H](ON)C(=O)NC(C)(C)C 86335470 573373105 /nfs/dbraw/zinc/37/31/05/573373105.db2.gz KIUWDIABYMZPOE-RXMQYKEDSA-N 0 0 160.217 0.180 10 0 ACAERN CO[C@@H]1Oc2cccnc2NC1=O 238370729 573373119 /nfs/dbraw/zinc/37/31/19/573373119.db2.gz HKEMLAOBGYWVBS-MRVPVSSYSA-N 0 0 180.163 0.385 10 0 ACAERN COc1ccccc1C1(O)CN(C)C1 107136541 573373137 /nfs/dbraw/zinc/37/31/37/573373137.db2.gz QICXANHTGBDAPX-UHFFFAOYSA-N 0 0 193.246 0.828 10 0 ACAERN COC(=O)c1nc(C(C)=O)ccc1O 107137975 573373161 /nfs/dbraw/zinc/37/31/61/573373161.db2.gz DPIMBDKYBLQMEA-UHFFFAOYSA-N 0 0 195.174 0.776 10 0 ACAERN COc1ccc2c(c1)N[C@@H](CO)CO2 107138036 573373186 /nfs/dbraw/zinc/37/31/86/573373186.db2.gz IKXMMBMBARLDIK-ZETCQYMHSA-N 0 0 195.218 0.860 10 0 ACAERN COC(=O)[C@@H]1CCc2[nH][nH]c(=O)c2C1 259610215 573373199 /nfs/dbraw/zinc/37/31/99/573373199.db2.gz DUCRRIYPTDYGKC-RXMQYKEDSA-N 0 0 196.206 0.393 10 0 ACAERN CO[C@@H](C)[C@](C)(O)C(C)=O 238371220 573373222 /nfs/dbraw/zinc/37/32/22/573373222.db2.gz WBRBUAWSJMXQPL-NKWVEPMBSA-N 0 0 146.186 0.361 10 0 ACAERN CSC[C@@H](O)CSCCO 238371517 573373229 /nfs/dbraw/zinc/37/32/29/573373229.db2.gz SIUHYQMECNORSZ-ZCFIWIBFSA-N 0 0 182.310 0.436 10 0 ACAERN COc1cn2nccc2cn1 238371700 573373235 /nfs/dbraw/zinc/37/32/35/573373235.db2.gz GWSYJNJOHANSTI-UHFFFAOYSA-N 0 0 149.153 0.738 10 0 ACAERN COC(=O)c1cc(=O)c(C)c[nH]1 238371523 573373259 /nfs/dbraw/zinc/37/32/59/573373259.db2.gz KJSJYFKILLEWDY-UHFFFAOYSA-N 0 0 167.164 0.882 10 0 ACAERN NNc1nc(-c2ccncc2)c[nH]1 259099634 573373261 /nfs/dbraw/zinc/37/32/61/573373261.db2.gz NWCPXKZECSPGEO-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN C[C@H](CCO)[NH2+]C[C@@H](C)C(=O)[O-] 133071891 573373263 /nfs/dbraw/zinc/37/32/63/573373263.db2.gz AWSNIVACIOJEKH-RNFRBKRXSA-N 0 0 175.228 0.068 10 0 ACAERN CCOC(=O)[C@@H]1C=NN(CC)C1=O 133069741 573373268 /nfs/dbraw/zinc/37/32/68/573373268.db2.gz TURXQZLLIDBNAM-ZCFIWIBFSA-N 0 0 184.195 0.014 10 0 ACAERN NOCC[C@H]1CCCO1 86335450 573373281 /nfs/dbraw/zinc/37/32/81/573373281.db2.gz AVLBRATXXJXTLH-ZCFIWIBFSA-N 0 0 131.175 0.446 10 0 ACAERN COC(=O)C[C@H]1CCNCC1(F)F 238371525 573373292 /nfs/dbraw/zinc/37/32/92/573373292.db2.gz IOKKUKWKMCLWRM-ZCFIWIBFSA-N 0 0 193.193 0.794 10 0 ACAERN NOCC(=O)Nc1ccccc1 86335226 573373293 /nfs/dbraw/zinc/37/32/93/573373293.db2.gz UWGFBSKJHHYPHT-UHFFFAOYSA-N 0 0 166.180 0.515 10 0 ACAERN NOCCOCC(F)(F)F 86335410 573373298 /nfs/dbraw/zinc/37/32/98/573373298.db2.gz CGRKUOJDIGYSES-UHFFFAOYSA-N 0 0 159.107 0.456 10 0 ACAERN NOCCC[C@H]1CCCO1 86335260 573373305 /nfs/dbraw/zinc/37/33/05/573373305.db2.gz QISAVOVSMMLRRD-SSDOTTSWSA-N 0 0 145.202 0.836 10 0 ACAERN CC(C)c1nc(CON)no1 86335486 573373310 /nfs/dbraw/zinc/37/33/10/573373310.db2.gz XRSFMZBPERAXSY-UHFFFAOYSA-N 0 0 157.173 0.583 10 0 ACAERN COc1ccc(C=O)c(C(=O)CN)c1 258008912 573373312 /nfs/dbraw/zinc/37/33/12/573373312.db2.gz HGOIINNNHRSOHL-UHFFFAOYSA-N 0 0 193.202 0.649 10 0 ACAERN C[C@H](CCO)[NH2+][C@H](C)[C@@H](C)C(=O)[O-] 133067819 573373325 /nfs/dbraw/zinc/37/33/25/573373325.db2.gz VCQKJYMYFDRRFW-BWZBUEFSSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@@H](ON)C(=O)NC1CCCCC1 86335584 573373339 /nfs/dbraw/zinc/37/33/39/573373339.db2.gz XPSGGMGSSALYPQ-SSDOTTSWSA-N 0 0 186.255 0.714 10 0 ACAERN Nc1ccc2c(c1)CNC(=O)NC2 117917223 573373351 /nfs/dbraw/zinc/37/33/51/573373351.db2.gz YSCMJSIGOXXBHR-UHFFFAOYSA-N 0 0 177.207 0.582 10 0 ACAERN CCCc1nc(CON)no1 86335230 573373374 /nfs/dbraw/zinc/37/33/74/573373374.db2.gz CMCVZDVGJSBIRE-UHFFFAOYSA-N 0 0 157.173 0.412 10 0 ACAERN CO[C@H]1N=CNc2nccnc21 238371522 573373404 /nfs/dbraw/zinc/37/34/04/573373404.db2.gz MODKIRBYJUBQTF-SSDOTTSWSA-N 0 0 164.168 0.385 10 0 ACAERN CN(C)C(=O)NCCNCC(F)F 133073782 573373429 /nfs/dbraw/zinc/37/34/29/573373429.db2.gz XRGGRGTWAMEJSS-UHFFFAOYSA-N 0 0 195.213 0.112 10 0 ACAERN CCN(CC1CC1)C(=O)C1COC1 308376106 573373430 /nfs/dbraw/zinc/37/34/30/573373430.db2.gz SELIWROCCJMGNH-UHFFFAOYSA-N 0 0 183.251 0.891 10 0 ACAERN Nc1cc(F)cc2c1OCCNC2=O 117916035 573373445 /nfs/dbraw/zinc/37/34/45/573373445.db2.gz YNVNYRXGGPEZSH-UHFFFAOYSA-N 0 0 196.181 0.530 10 0 ACAERN COC(=O)[C@@H]1OC[C@@H]2CC[C@@H]21 238371890 573373449 /nfs/dbraw/zinc/37/34/49/573373449.db2.gz WRXKISWSAMJQBU-LYFYHCNISA-N 0 0 156.181 0.584 10 0 ACAERN C=COC(=O)[C@@H](C)NC(C)=O 238371642 573373464 /nfs/dbraw/zinc/37/34/64/573373464.db2.gz OXNLPJGLDSSGLU-RXMQYKEDSA-N 0 0 157.169 0.198 10 0 ACAERN COCCc1nc(CC(C)=O)co1 258015056 573373489 /nfs/dbraw/zinc/37/34/89/573373489.db2.gz NAUPCGOFKIIASW-UHFFFAOYSA-N 0 0 183.207 0.995 10 0 ACAERN COCCCCNC=O 78176022 573373510 /nfs/dbraw/zinc/37/35/10/573373510.db2.gz ZZAMAVOBNCVLPM-UHFFFAOYSA-N 0 0 131.175 0.159 10 0 ACAERN COC(=O)C[C@H]1Cc2cncnc2C1 259610244 573374107 /nfs/dbraw/zinc/37/41/07/573374107.db2.gz DUPQKSGWWIRLGD-ZETCQYMHSA-N 0 0 192.218 0.755 10 0 ACAERN COCC[C@H](C[NH2+]C1CC1)C(=O)[O-] 258329499 573374118 /nfs/dbraw/zinc/37/41/18/573374118.db2.gz YMIFQLLBOFYCSF-SSDOTTSWSA-N 0 0 187.239 0.476 10 0 ACAERN CC(=O)N[C@H](C)C1=NC(C)(C)C(=O)O1 238371842 573374146 /nfs/dbraw/zinc/37/41/46/573374146.db2.gz VOKNFUDFPANNAR-RXMQYKEDSA-N 0 0 198.222 0.245 10 0 ACAERN CC(C)(O)C[C@]1(C(=O)[O-])CC[NH2+]C1 86341572 573374149 /nfs/dbraw/zinc/37/41/49/573374149.db2.gz AWWGAQZKMSJKSH-SECBINFHSA-N 0 0 187.239 0.212 10 0 ACAERN O=c1cnc2c([nH]1)NCCC2 258493038 573374155 /nfs/dbraw/zinc/37/41/55/573374155.db2.gz KKIWSURIFSDULZ-UHFFFAOYSA-N 0 0 151.169 0.540 10 0 ACAERN COC(=O)[C@@H]1NC(=O)[C@@H]2CC=CC[C@@H]21 238371245 573374196 /nfs/dbraw/zinc/37/41/96/573374196.db2.gz GVWNFOGOPWMBNZ-XLPZGREQSA-N 0 0 195.218 0.240 10 0 ACAERN COCCN(C(=O)NOC)C1CC1 308375851 573374272 /nfs/dbraw/zinc/37/42/72/573374272.db2.gz SDDNENADVIZHLB-UHFFFAOYSA-N 0 0 188.227 0.368 10 0 ACAERN COC(=O)C1=C(O)[C@H]2CCCC[C@H]2N1 238371702 573374350 /nfs/dbraw/zinc/37/43/50/573374350.db2.gz DTJXHAYNLIVQPZ-XLPZGREQSA-N 0 0 197.234 0.259 10 0 ACAERN CO[C@@H](C)c1ncc(O)cn1 238372119 573374357 /nfs/dbraw/zinc/37/43/57/573374357.db2.gz VLJCNILTLKUHTJ-YFKPBYRVSA-N 0 0 154.169 0.890 10 0 ACAERN OCC[C@@H](O)COc1ccccc1O 258015190 573374363 /nfs/dbraw/zinc/37/43/63/573374363.db2.gz FQADILUOEKCAGK-MRVPVSSYSA-N 0 0 198.218 0.514 10 0 ACAERN CCCN1C[C@](C)(CO)OC1=O 258008929 573374392 /nfs/dbraw/zinc/37/43/92/573374392.db2.gz PGSGANCKUKRJBV-MRVPVSSYSA-N 0 0 173.212 0.600 10 0 ACAERN CCc1[nH]c2c(c1C(=O)[O-])C[NH2+]CC2 107137304 573374394 /nfs/dbraw/zinc/37/43/94/573374394.db2.gz ZFGPJLZBQNINMQ-UHFFFAOYSA-N 0 0 194.234 0.921 10 0 ACAERN Nc1cccc2c1C(=O)NCCN2 117922672 573374395 /nfs/dbraw/zinc/37/43/95/573374395.db2.gz YAXLNOWDSXYRBV-UHFFFAOYSA-N 0 0 177.207 0.424 10 0 ACAERN O=C([O-])Cc1nc([C@H]2CCC[NH2+]2)no1 258014807 573374410 /nfs/dbraw/zinc/37/44/10/573374410.db2.gz MYMJBVAATJVLSM-RXMQYKEDSA-N 0 0 197.194 0.121 10 0 ACAERN CCc1c[nH]c(C2(CO)COC2)n1 259099647 573374417 /nfs/dbraw/zinc/37/44/17/573374417.db2.gz NWIJGKVRWCQMIV-UHFFFAOYSA-N 0 0 182.223 0.232 10 0 ACAERN O=C([O-])[C@]1([C@H]2CCOC2)CC[NH2+]C1 86341452 573374446 /nfs/dbraw/zinc/37/44/46/573374446.db2.gz QNAGEWLTPKYGNL-IONNQARKSA-N 0 0 185.223 0.087 10 0 ACAERN CCN(C)C(=O)CC(=O)NC1CC1 308376963 573374460 /nfs/dbraw/zinc/37/44/60/573374460.db2.gz SUVBNVBVTBJVMI-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN CCCN1N=C[C@@H](C(=O)OCC)C1=O 133070979 573374510 /nfs/dbraw/zinc/37/45/10/573374510.db2.gz 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C[C@@H](CCO)[NH2+]C[C@@H](C)C(=O)[O-] 133071682 573374586 /nfs/dbraw/zinc/37/45/86/573374586.db2.gz AWSNIVACIOJEKH-RQJHMYQMSA-N 0 0 175.228 0.068 10 0 ACAERN Cc1ncc2c(n1)C[NH2+][C@@H]2CC(=O)[O-] 107136380 573374809 /nfs/dbraw/zinc/37/48/09/573374809.db2.gz QOJVHGADFMZFBU-SSDOTTSWSA-N 0 0 193.206 0.404 10 0 ACAERN COc1cc(N)c(C=O)cc1O 238372294 573374817 /nfs/dbraw/zinc/37/48/17/573374817.db2.gz SZHLKVXWBMDSQJ-UHFFFAOYSA-N 0 0 167.164 0.796 10 0 ACAERN CCOC(=O)[C@H]1C=NN(CC)C1=O 133069914 573374818 /nfs/dbraw/zinc/37/48/18/573374818.db2.gz TURXQZLLIDBNAM-LURJTMIESA-N 0 0 184.195 0.014 10 0 ACAERN CCc1ccnc(CCCO)n1 259099624 573374822 /nfs/dbraw/zinc/37/48/22/573374822.db2.gz NSOQRUPROFZMDT-UHFFFAOYSA-N 0 0 166.224 0.964 10 0 ACAERN C[C@@H]1C[C@]1(C)CNN1CCN(C)CC1 714685688 573374834 /nfs/dbraw/zinc/37/48/34/573374834.db2.gz GAHVZNRKXPHBDD-GHMZBOCLSA-N 0 0 197.326 0.785 10 0 ACAERN CO[C@H]1N=CNc2nc(C)ncc21 238371507 573374842 /nfs/dbraw/zinc/37/48/42/573374842.db2.gz 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/nfs/dbraw/zinc/37/85/54/573378554.db2.gz YPXSLDANURPVDZ-UHFFFAOYSA-N 0 0 190.202 0.535 10 0 ACAERN Cn1nncc1[C@@H](O)C1(O)CCCC1 236194453 573378555 /nfs/dbraw/zinc/37/85/55/573378555.db2.gz WQYSTWOEPMHOFK-MRVPVSSYSA-N 0 0 197.238 0.154 10 0 ACAERN COc1cnc2c(c1)COC2=O 238372569 573378557 /nfs/dbraw/zinc/37/85/57/573378557.db2.gz VXDLTAGOCBASNW-UHFFFAOYSA-N 0 0 165.148 0.761 10 0 ACAERN Cn1cc2c(=O)[nH]c(=S)[nH]c2n1 117960616 573378560 /nfs/dbraw/zinc/37/85/60/573378560.db2.gz AYFMQSOGTZITPI-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN [NH3+][C@@H]1CCCc2c(C(=O)[O-])ncn21 258018795 573378565 /nfs/dbraw/zinc/37/85/65/573378565.db2.gz AGPDAXBSSWFZNB-LURJTMIESA-N 0 0 181.195 0.375 10 0 ACAERN COc1cc(O)cc2c1O[C@H](CO)C2 238373574 573378576 /nfs/dbraw/zinc/37/85/76/573378576.db2.gz QAGRUBDXJCETPY-QMMMGPOBSA-N 0 0 196.202 0.697 10 0 ACAERN CNC(=O)c1cc(F)cc(F)c1N 117921816 573378582 /nfs/dbraw/zinc/37/85/82/573378582.db2.gz QPIDDQICCWLIKC-UHFFFAOYSA-N 0 0 186.161 0.907 10 0 ACAERN COC(=O)[C@@H]1NC[C@H]2[C@@H]1[C@@H]2C 258641156 573378592 /nfs/dbraw/zinc/37/85/92/573378592.db2.gz YSSQZPCNEPTPKO-MVIOUDGNSA-N 0 0 155.197 0.013 10 0 ACAERN COC(=O)c1ncc2cnc(C)n2n1 259610264 573378648 /nfs/dbraw/zinc/37/86/48/573378648.db2.gz DVQOFQNGVSCKGE-UHFFFAOYSA-N 0 0 192.178 0.219 10 0 ACAERN CO[C@H]1OCCC[C@@H]1c1cc(=O)[nH][nH]1 238373497 573378662 /nfs/dbraw/zinc/37/86/62/573378662.db2.gz ICNUNAUSXKHFTN-MUWHJKNJSA-N 0 0 198.222 0.261 10 0 ACAERN Cc1[n-]n(C(C)(C)C)c(=O)c1C[NH3+] 117914969 573378667 /nfs/dbraw/zinc/37/86/67/573378667.db2.gz MKMFVEAPCPGNEO-SSDOTTSWSA-N 0 0 183.255 0.578 10 0 ACAERN COC(=O)Cc1ncc(C(C)C)nn1 259610295 573378691 /nfs/dbraw/zinc/37/86/91/573378691.db2.gz DWXJGOPPCQFGRF-UHFFFAOYSA-N 0 0 195.222 0.711 10 0 ACAERN COc1cc(N)c(CO)cc1O 238372846 573378708 /nfs/dbraw/zinc/37/87/08/573378708.db2.gz WJEUWQGCQVHLOL-UHFFFAOYSA-N 0 0 169.180 0.475 10 0 ACAERN CC[C@@](O)(C(N)=O)C1CC1 83058942 573382831 /nfs/dbraw/zinc/38/28/31/573382831.db2.gz 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/nfs/dbraw/zinc/38/53/89/573385389.db2.gz LRJBNOBNOHWDQV-UHFFFAOYSA-N 0 0 166.180 0.672 10 0 ACAERN COc1cc(NCCC(N)=O)ccn1 133172795 573385395 /nfs/dbraw/zinc/38/53/95/573385395.db2.gz PTFRCALKICTMKT-UHFFFAOYSA-N 0 0 195.222 0.378 10 0 ACAERN COCCNC(=O)c1ccc(C)nn1 74751896 573385405 /nfs/dbraw/zinc/38/54/05/573385405.db2.gz MWROINBSKMAOOM-UHFFFAOYSA-N 0 0 195.222 0.161 10 0 ACAERN COC[C@@H](O)CC[C@@H](C)O 86358222 573385418 /nfs/dbraw/zinc/38/54/18/573385418.db2.gz ZTFHJNNJDRBOGK-RQJHMYQMSA-N 0 0 148.202 0.155 10 0 ACAERN C[C@H](O)CCc1ncccn1 86358205 573385425 /nfs/dbraw/zinc/38/54/25/573385425.db2.gz WTKPFCZPSQZNQE-ZETCQYMHSA-N 0 0 152.197 0.790 10 0 ACAERN CCOC(=O)/C=C/CCC(=O)N(C)C 308373795 573385484 /nfs/dbraw/zinc/38/54/84/573385484.db2.gz SDWDCUFOSWNBJA-SOFGYWHQSA-N 0 0 199.250 0.974 10 0 ACAERN COCCONCCOC(C)C 133196102 573385533 /nfs/dbraw/zinc/38/55/33/573385533.db2.gz DDAOKKCQLWNWRW-UHFFFAOYSA-N 0 0 177.244 0.579 10 0 ACAERN CCC[C@H](O)CCC(=O)NCCO 86358855 573385537 /nfs/dbraw/zinc/38/55/37/573385537.db2.gz VCCYPXVRZCEHBN-QMMMGPOBSA-N 0 0 189.255 0.036 10 0 ACAERN CCCNC(=O)NO[C@H]1CCOC1 308372429 573385550 /nfs/dbraw/zinc/38/55/50/573385550.db2.gz QSCAVLYVYAFKSU-ZETCQYMHSA-N 0 0 188.227 0.416 10 0 ACAERN COC(=O)N1CCN(C2CC2)CC1 74765991 573385559 /nfs/dbraw/zinc/38/55/59/573385559.db2.gz FBYMVUHSCOUXDM-UHFFFAOYSA-N 0 0 184.239 0.533 10 0 ACAERN CCOc1cc(N)nc(NC(N)=O)c1 117996867 573385560 /nfs/dbraw/zinc/38/55/60/573385560.db2.gz AQCOPDUDCDRNKP-UHFFFAOYSA-N 0 0 196.210 0.553 10 0 ACAERN CSCC[C@@H]1OC(C)(C)NC1=O 118041649 573385573 /nfs/dbraw/zinc/38/55/73/573385573.db2.gz CTTWBUQGUOUQIT-LURJTMIESA-N 0 0 189.280 0.991 10 0 ACAERN CSC[C@@H]1C(=O)CC[C@@H]1CO 238374969 573385584 /nfs/dbraw/zinc/38/55/84/573385584.db2.gz BXKBLYKTUXLLRA-RQJHMYQMSA-N 0 0 174.265 0.937 10 0 ACAERN C[C@@H]1[C@H](CC(=O)[O-])CC[N@@H+]1C 107158910 573385607 /nfs/dbraw/zinc/38/56/07/573385607.db2.gz KNSKTJWREKNJIF-RQJHMYQMSA-N 0 0 157.213 0.801 10 0 ACAERN COc1cc(N)c(N)c(N)c1N 238374523 573385635 /nfs/dbraw/zinc/38/56/35/573385635.db2.gz NMMWZDCLXWZXFN-UHFFFAOYSA-N 0 0 168.200 0.024 10 0 ACAERN C[NH2+]CC1(C(=O)[O-])CCCC1 107158884 573385643 /nfs/dbraw/zinc/38/56/43/573385643.db2.gz ZGHHWIISCLWYTQ-UHFFFAOYSA-N 0 0 157.213 0.851 10 0 ACAERN CC(C)C(=O)N1CCN(C)[C@@H](C)C1 74755138 573385647 /nfs/dbraw/zinc/38/56/47/573385647.db2.gz AUWGQTHYCUZYNK-VIFPVBQESA-N 0 0 184.283 0.805 10 0 ACAERN CCOCCNOCCOC 133201829 573385663 /nfs/dbraw/zinc/38/56/63/573385663.db2.gz WWHPBHCNVNILRB-UHFFFAOYSA-N 0 0 163.217 0.191 10 0 ACAERN CC(C)C[C@H](N)C(=O)c1cnn(C)n1 308568242 573385664 /nfs/dbraw/zinc/38/56/64/573385664.db2.gz IVZWUETZHJJSJE-ZETCQYMHSA-N 0 0 196.254 0.371 10 0 ACAERN CC[NH2+]CC(=O)[N-]OCC(C)C 133213318 573385679 /nfs/dbraw/zinc/38/56/79/573385679.db2.gz VXTQETWOMWLNAC-UHFFFAOYSA-N 0 0 174.244 0.300 10 0 ACAERN CSCC[C@H]1OC(C)(C)NC1=O 118041651 573385686 /nfs/dbraw/zinc/38/56/86/573385686.db2.gz CTTWBUQGUOUQIT-ZCFIWIBFSA-N 0 0 189.280 0.991 10 0 ACAERN CC[C@H](NOCC(C)C)C(N)=O 133169320 573385692 /nfs/dbraw/zinc/38/56/92/573385692.db2.gz YVFSENRXUVGHJE-ZETCQYMHSA-N 0 0 174.244 0.428 10 0 ACAERN C[C@H]1CCCCN1c1nnc(CN)o1 235581002 573389286 /nfs/dbraw/zinc/38/92/86/573389286.db2.gz JOGJQMPTDAGWMR-ZETCQYMHSA-N 0 0 196.254 0.907 10 0 ACAERN COc1cc(N)cc2[nH]c(=O)cnc12 238377567 573389323 /nfs/dbraw/zinc/38/93/23/573389323.db2.gz NLXORDYSVJEZSX-UHFFFAOYSA-N 0 0 191.190 0.514 10 0 ACAERN CC(=O)[C@H]1C[C@H]1CO 118252573 573389344 /nfs/dbraw/zinc/38/93/44/573389344.db2.gz UDEQWTRHJXJBOU-NTSWFWBYSA-N 0 0 114.144 0.204 10 0 ACAERN COc1cc(OC)c2[nH+]cc(N)n2c1 238376278 573389345 /nfs/dbraw/zinc/38/93/45/573389345.db2.gz JMDQTYSUHHIHEN-UHFFFAOYSA-N 0 0 193.206 0.934 10 0 ACAERN C[NH2+]CC(=O)c1cncc(C)n1 107160626 573389347 /nfs/dbraw/zinc/38/93/47/573389347.db2.gz VREJSBROTIUZHJ-UHFFFAOYSA-N 0 0 165.196 0.187 10 0 ACAERN CCCC1(O)CN(Cc2ncc[nH]2)C1 308580828 573389348 /nfs/dbraw/zinc/38/93/48/573389348.db2.gz PAPXBWPRVMJZOS-UHFFFAOYSA-N 0 0 195.266 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AGIZKQUMCIMQTC-RNFRBKRXSA-N 0 0 146.186 0.520 10 0 ACAERN C[C@H]1C(=O)NCC(=O)N1[C@@H]1CC1(C)C 83097842 573393628 /nfs/dbraw/zinc/39/36/28/573393628.db2.gz YFXQJXDXWOJJHT-NKWVEPMBSA-N 0 0 196.250 0.132 10 0 ACAERN C[C@H]1C[C@@H]1CN(C)c1nnc(N)o1 235582579 573393629 /nfs/dbraw/zinc/39/36/29/573393629.db2.gz GYTFVGYOKDHLRB-NTSWFWBYSA-N 0 0 182.227 0.744 10 0 ACAERN CCC(=O)NCCc1csc(N)n1 74801146 573393636 /nfs/dbraw/zinc/39/36/36/573393636.db2.gz HYEVSFOKCOBHBX-UHFFFAOYSA-N 0 0 199.279 0.794 10 0 ACAERN NC(=O)CCc1ccc[nH]1 78244420 573393640 /nfs/dbraw/zinc/39/36/40/573393640.db2.gz YFCGRNLETBTFLS-UHFFFAOYSA-N 0 0 138.170 0.433 10 0 ACAERN COCCON[C@H]1CCO[C@@H]1C 133244273 573393641 /nfs/dbraw/zinc/39/36/41/573393641.db2.gz QOBMIXSNMKBCQW-SFYZADRCSA-N 0 0 175.228 0.331 10 0 ACAERN CC[C@@H](C)[C@@H](C)N1CC(=O)NCC1=O 83094878 573393644 /nfs/dbraw/zinc/39/36/44/573393644.db2.gz GQQWSEKGVBAMMA-HTQZYQBOSA-N 0 0 198.266 0.379 10 0 ACAERN CC[C@@H](C)N1CCC(=O)N[C@H](C)C1=O 83095747 573393649 /nfs/dbraw/zinc/39/36/49/573393649.db2.gz RFIPOUDADGEPMX-HTQZYQBOSA-N 0 0 198.266 0.522 10 0 ACAERN CO[C@@]1(C)C[C@@H]1CO 238379567 573393669 /nfs/dbraw/zinc/39/36/69/573393669.db2.gz LECAYAMZWIGZFQ-RITPCOANSA-N 0 0 116.160 0.404 10 0 ACAERN NC(=O)[C@@H]1CCc2cc(O)ccc2N1 257810597 573393672 /nfs/dbraw/zinc/39/36/72/573393672.db2.gz ANZXTSJHRQGTGH-VIFPVBQESA-N 0 0 192.218 0.604 10 0 ACAERN CC[C@@H]1NC(=O)[C@@H](C)N(C2CC2)C1=O 83095930 573393699 /nfs/dbraw/zinc/39/36/99/573393699.db2.gz QXSDNEITITWDBT-SVRRBLITSA-N 0 0 196.250 0.274 10 0 ACAERN CCO[C@]1(C)OC[C@@H](O)O1 197335565 573393743 /nfs/dbraw/zinc/39/37/43/573393743.db2.gz DSQLOABZAIKUPV-NTSWFWBYSA-N 0 0 148.158 0.062 10 0 ACAERN Cc1nc(CNS(C)(=O)=O)co1 74791749 573393770 /nfs/dbraw/zinc/39/37/70/573393770.db2.gz ZGHZDRMPEPKDAJ-UHFFFAOYSA-N 0 0 190.224 0.032 10 0 ACAERN COc1cc(N)ccc1N(C)C(N)=O 238379072 573393818 /nfs/dbraw/zinc/39/38/18/573393818.db2.gz HBGJRKKNRARLSP-UHFFFAOYSA-N 0 0 195.222 0.792 10 0 ACAERN CC(C)[C@H](C)N1CCC(=O)NCC1=O 83096628 573393877 /nfs/dbraw/zinc/39/38/77/573393877.db2.gz ACQVOZUUTPRHSX-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN CC(C)[C@H](C)N1C(=O)CNC(=O)[C@@H]1C 83096518 573393884 /nfs/dbraw/zinc/39/38/84/573393884.db2.gz HNDQPJJEMBNFPI-YUMQZZPRSA-N 0 0 198.266 0.378 10 0 ACAERN CO[C@@H]1C[C@H]1[C@@H](O)c1cnn(C)c1 689949599 573393905 /nfs/dbraw/zinc/39/39/05/573393905.db2.gz ACEQQDGMIPJAGK-HLTSFMKQSA-N 0 0 182.223 0.488 10 0 ACAERN CC[C@@H](C)N1CCC(=O)NCC1=O 83095887 573393909 /nfs/dbraw/zinc/39/39/09/573393909.db2.gz VFJBSJQAYKBUGF-SSDOTTSWSA-N 0 0 184.239 0.133 10 0 ACAERN C[C@@H](NC=O)[C@H](O)c1cccs1 238379141 573393913 /nfs/dbraw/zinc/39/39/13/573393913.db2.gz FJHPUGMTZJHZOF-SVRRBLITSA-N 0 0 185.248 0.916 10 0 ACAERN CC(C)[C@@H]1C(=O)NCC(=O)N1C1CC1 83095979 573393958 /nfs/dbraw/zinc/39/39/58/573393958.db2.gz GGLIPMMYCJNKOA-SECBINFHSA-N 0 0 196.250 0.132 10 0 ACAERN COc1ccc(O)c([C@@H](O)CO)c1 238379445 573393964 /nfs/dbraw/zinc/39/39/64/573393964.db2.gz ZTDCSPLRUGOXNY-VIFPVBQESA-N 0 0 184.191 0.427 10 0 ACAERN CCC(C)(C)N1C(=O)CNC(=O)[C@H]1C 83096297 573393965 /nfs/dbraw/zinc/39/39/65/573393965.db2.gz UXRHXQRXUSLLSO-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN COC(=O)CCC(=O)N1CCC[C@@H]1C 74836085 573393991 /nfs/dbraw/zinc/39/39/91/573393991.db2.gz OXZNYQBXSKRBHR-QMMMGPOBSA-N 0 0 199.250 0.951 10 0 ACAERN C=COC[C@@H](O)COC 238378081 573393998 /nfs/dbraw/zinc/39/39/98/573393998.db2.gz ZJRLWJZEKSAOQT-LURJTMIESA-N 0 0 132.159 0.154 10 0 ACAERN CC(C)[C@H]1C(=O)NCC(=O)N1C1CC1 83095981 573394005 /nfs/dbraw/zinc/39/40/05/573394005.db2.gz GGLIPMMYCJNKOA-VIFPVBQESA-N 0 0 196.250 0.132 10 0 ACAERN CO[C@@H](C)[C@H](C)NCc1nc(C)no1 133265589 573394010 /nfs/dbraw/zinc/39/40/10/573394010.db2.gz XCSWEVPYLUPKND-BQBZGAKWSA-N 0 0 199.254 0.891 10 0 ACAERN C[C@@H]1CCC[C@H]1N1CC(=O)NCC1=O 83095074 573394022 /nfs/dbraw/zinc/39/40/22/573394022.db2.gz ULJBUVOEKBDOKZ-HTQZYQBOSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@H]1C(=O)NCC(=O)N1C1CCCC1 83096139 573394029 /nfs/dbraw/zinc/39/40/29/573394029.db2.gz VJSKRHBDOVYBBB-ZETCQYMHSA-N 0 0 196.250 0.276 10 0 ACAERN COC(=O)C1(c2nnns2)CC1 259439204 573394056 /nfs/dbraw/zinc/39/40/56/573394056.db2.gz MERZMZDEUSOIKM-UHFFFAOYSA-N 0 0 185.208 0.138 10 0 ACAERN C[C@@H]1NC(=O)CN(C(C)(C)C)C1=O 83095335 573394090 /nfs/dbraw/zinc/39/40/90/573394090.db2.gz ITVAGEXUMFTSIA-LURJTMIESA-N 0 0 184.239 0.132 10 0 ACAERN C[C@@H]1C(=O)NCC(=O)N1C(C)(C)C 83095237 573394096 /nfs/dbraw/zinc/39/40/96/573394096.db2.gz AGTGALGQQHVVNN-ZCFIWIBFSA-N 0 0 184.239 0.132 10 0 ACAERN C[C@@H](NC=O)[C@H](O)c1ccco1 238379119 573394099 /nfs/dbraw/zinc/39/40/99/573394099.db2.gz YBBDXFUVDSEXEF-SVRRBLITSA-N 0 0 169.180 0.448 10 0 ACAERN CC[C@H]1NC(=O)CCN(C2CC2)C1=O 83096077 573394102 /nfs/dbraw/zinc/39/41/02/573394102.db2.gz AIEPABWNEFBESD-MRVPVSSYSA-N 0 0 196.250 0.276 10 0 ACAERN CCC(C)(C)N1C(=O)CNC(=O)[C@@H]1C 83096300 573394104 /nfs/dbraw/zinc/39/41/04/573394104.db2.gz UXRHXQRXUSLLSO-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN COC(=O)N1CCn2c(C)nnc2C1 74815865 573394164 /nfs/dbraw/zinc/39/41/64/573394164.db2.gz HJSVNFZBMRBXSM-UHFFFAOYSA-N 0 0 196.210 0.169 10 0 ACAERN CC[C@H](C)N1C(=O)CNC(=O)[C@@H]1CC 83095822 573395145 /nfs/dbraw/zinc/39/51/45/573395145.db2.gz ZYQDGIKIBPFFNY-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN CC(C)COCc1ccnc(=NN)[nH]1 308570251 573395154 /nfs/dbraw/zinc/39/51/54/573395154.db2.gz DNHWOPUMYAMVSA-UHFFFAOYSA-N 0 0 196.254 0.935 10 0 ACAERN CC(C)C1=CC(=O)OC1O 118354324 573395178 /nfs/dbraw/zinc/39/51/78/573395178.db2.gz BVRJXSGSXCVOSY-SSDOTTSWSA-N 0 0 142.154 0.444 10 0 ACAERN CC[C@@]1(C)NC(=O)CN(C2CC2)C1=O 83096055 573395190 /nfs/dbraw/zinc/39/51/90/573395190.db2.gz KQZWOBJQRVFAMH-SNVBAGLBSA-N 0 0 196.250 0.276 10 0 ACAERN C[C@@]1(C(F)(F)F)NCC[C@H]1O 107162378 573395210 /nfs/dbraw/zinc/39/52/10/573395210.db2.gz RHFYTMKJPSPCMI-RFZPGFLSSA-N 0 0 169.146 0.662 10 0 ACAERN Cn1nnc2nc(Cl)ncc21 107162784 573395217 /nfs/dbraw/zinc/39/52/17/573395217.db2.gz FZNLMDNRBAWFFB-UHFFFAOYSA-N 0 0 169.575 0.412 10 0 ACAERN CC[NH2+][C@H](CC(=O)[O-])c1cn(C)cn1 308569954 573395225 /nfs/dbraw/zinc/39/52/25/573395225.db2.gz JPRNBVTXBBNDHZ-SSDOTTSWSA-N 0 0 197.238 0.545 10 0 ACAERN N[C@@H](COC1CCC1)c1ncon1 129858499 573395226 /nfs/dbraw/zinc/39/52/26/573395226.db2.gz JSMSZCACBMFYDO-ZETCQYMHSA-N 0 0 183.211 0.639 10 0 ACAERN O=C1[C@@H](O)CCN1Cc1ccco1 259438048 573395231 /nfs/dbraw/zinc/39/52/31/573395231.db2.gz OIRJLMDESSJIDA-QMMMGPOBSA-N 0 0 181.191 0.373 10 0 ACAERN O=C([O-])C[C@H]1CC[NH2+][C@@H]1C1CC1 107162492 573395237 /nfs/dbraw/zinc/39/52/37/573395237.db2.gz WHHLPTFVTJQFFP-VXNVDRBHSA-N 0 0 169.224 0.849 10 0 ACAERN CC[C@H](C)N1C(=O)CNC(=O)[C@H]1CC 83095819 573395277 /nfs/dbraw/zinc/39/52/77/573395277.db2.gz ZYQDGIKIBPFFNY-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN CO[C@@H](O)C(=O)c1ccc(F)cc1 238386860 573395282 /nfs/dbraw/zinc/39/52/82/573395282.db2.gz WOEAJOKLOMFSNU-SECBINFHSA-N 0 0 184.166 0.973 10 0 ACAERN CO[C@@H](O)C(=O)OC(C)(C)C 238386800 573395304 /nfs/dbraw/zinc/39/53/04/573395304.db2.gz HLXQXDCLOJRJRP-RXMQYKEDSA-N 0 0 162.185 0.293 10 0 ACAERN C[C@@H](O)CCOc1cccnc1N 133426683 573395310 /nfs/dbraw/zinc/39/53/10/573395310.db2.gz DTWHUBUDFFUBTM-SSDOTTSWSA-N 0 0 182.223 0.814 10 0 ACAERN CCOC[C@@H](N)c1noc(C2CC2)n1 129819486 573395322 /nfs/dbraw/zinc/39/53/22/573395322.db2.gz RZCRQORPNNLMPE-SSDOTTSWSA-N 0 0 197.238 0.983 10 0 ACAERN CC[C@H]1NC(=O)CN(C(C)(C)C)C1=O 83095342 573395358 /nfs/dbraw/zinc/39/53/58/573395358.db2.gz INPJDGDCNHMXQG-SSDOTTSWSA-N 0 0 198.266 0.522 10 0 ACAERN C[C@@H]1CCC[C@@H]1N1CC(=O)NCC1=O 83095070 573395365 /nfs/dbraw/zinc/39/53/65/573395365.db2.gz ULJBUVOEKBDOKZ-SFYZADRCSA-N 0 0 196.250 0.133 10 0 ACAERN C[C@@H]1NC(=O)CN(CC2CCC2)C1=O 83096678 573395368 /nfs/dbraw/zinc/39/53/68/573395368.db2.gz QTWLEDSJEIFCRG-ZETCQYMHSA-N 0 0 196.250 0.133 10 0 ACAERN CCc1cc(C(=O)[C@@H](C)N)no1 107162074 573395370 /nfs/dbraw/zinc/39/53/70/573395370.db2.gz AKXCHKCTGXKYHA-RXMQYKEDSA-N 0 0 168.196 0.767 10 0 ACAERN CCOC[C@@H](N)c1noc(C)n1 129810832 573395374 /nfs/dbraw/zinc/39/53/74/573395374.db2.gz LDKMPQOLCJZKNP-ZCFIWIBFSA-N 0 0 171.200 0.414 10 0 ACAERN CC(C)[C@H](C)N1CC(=O)N[C@@H](C)C1=O 83096588 573395376 /nfs/dbraw/zinc/39/53/76/573395376.db2.gz PYXBPOOHSIMWEW-YUMQZZPRSA-N 0 0 198.266 0.378 10 0 ACAERN CO[C@@H]1C=CC[C@@H]([C@@H](C)NC(C)=O)O1 238385852 573395384 /nfs/dbraw/zinc/39/53/84/573395384.db2.gz JEPGONAIMZHKNH-JEZHCXPESA-N 0 0 199.250 0.829 10 0 ACAERN C[C@@H]1NC(=O)CN([C@@H]2CC2(C)C)C1=O 83097953 573395388 /nfs/dbraw/zinc/39/53/88/573395388.db2.gz YMQPZOKVCQPOSO-NKWVEPMBSA-N 0 0 196.250 0.132 10 0 ACAERN C[N@@H+]1CCC[C@@]2(C[C@@H]2C(=O)[O-])C1 107162475 573395404 /nfs/dbraw/zinc/39/54/04/573395404.db2.gz POQXQBCJDFOLEU-VXNVDRBHSA-N 0 0 169.224 0.803 10 0 ACAERN Cn1cc([C@H](CC(C)(C)C)NN)nn1 308568725 573395409 /nfs/dbraw/zinc/39/54/09/573395409.db2.gz JEHFLPJCVNEMBX-ZETCQYMHSA-N 0 0 197.286 0.756 10 0 ACAERN C[C@@]1(CC(=O)[O-])CCC[NH2+]C1 259437402 573395410 /nfs/dbraw/zinc/39/54/10/573395410.db2.gz UKFPNCACGJQYBD-QMMMGPOBSA-N 0 0 157.213 0.851 10 0 ACAERN O=C([O-])C[C@@H]1CC[NH2+][C@@H]1C1CC1 107162486 573395415 /nfs/dbraw/zinc/39/54/15/573395415.db2.gz WHHLPTFVTJQFFP-IONNQARKSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@]1(C(F)(F)F)NCC[C@H]1O 107162381 573395457 /nfs/dbraw/zinc/39/54/57/573395457.db2.gz RHFYTMKJPSPCMI-UHNVWZDZSA-N 0 0 169.146 0.662 10 0 ACAERN CC(C)[C@@H](C)N1C(=O)CNC(=O)[C@@H]1C 83096521 573395468 /nfs/dbraw/zinc/39/54/68/573395468.db2.gz HNDQPJJEMBNFPI-SFYZADRCSA-N 0 0 198.266 0.378 10 0 ACAERN CC[C@H](C)N1CC(=O)N[C@H](CC)C1=O 83095839 573395479 /nfs/dbraw/zinc/39/54/79/573395479.db2.gz RJMGPMORHBDECO-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN CCC(CC)N1C(=O)CNC(=O)[C@@H]1C 83096217 573395516 /nfs/dbraw/zinc/39/55/16/573395516.db2.gz PEODHAXRSRKNCL-ZETCQYMHSA-N 0 0 198.266 0.522 10 0 ACAERN CC[C@@H](C)N1CC(=O)NC(C)(C)C1=O 83095808 573395524 /nfs/dbraw/zinc/39/55/24/573395524.db2.gz DAMUBEQFCRTYFC-SSDOTTSWSA-N 0 0 198.266 0.522 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/nfs/dbraw/zinc/39/61/20/573396120.db2.gz CORMBSUAIKVLFO-GSVOUGTGSA-N 0 0 144.001 0.977 10 0 ACAERN CC[C@@H]1C(=O)N[C@H](C)C(=O)N1C1CC1 83096102 573396121 /nfs/dbraw/zinc/39/61/21/573396121.db2.gz CPVDVJAHTJSIHA-HTRCEHHLSA-N 0 0 196.250 0.274 10 0 ACAERN CC[C@@H](C)[C@H](C)N1CC(=O)NCC1=O 83094883 573396153 /nfs/dbraw/zinc/39/61/53/573396153.db2.gz GQQWSEKGVBAMMA-SFYZADRCSA-N 0 0 198.266 0.379 10 0 ACAERN CCC(C)(C)N1CC(=O)NCC1=O 83094692 573396172 /nfs/dbraw/zinc/39/61/72/573396172.db2.gz URIMETKIDAICPC-UHFFFAOYSA-N 0 0 184.239 0.133 10 0 ACAERN CC1(N2CC(=O)NCC2=O)CCCC1 83095177 573396177 /nfs/dbraw/zinc/39/61/77/573396177.db2.gz WIZGLAAIJHIBKJ-UHFFFAOYSA-N 0 0 196.250 0.278 10 0 ACAERN Cc1nc(C)c([C@H](O)CON)s1 257810108 573396182 /nfs/dbraw/zinc/39/61/82/573396182.db2.gz AEJMKBIGPWXHPD-ZCFIWIBFSA-N 0 0 188.252 0.684 10 0 ACAERN C[C@@H]1C(=O)NCC(=O)N1CC1CCC1 83096638 573396193 /nfs/dbraw/zinc/39/61/93/573396193.db2.gz XRDYLPKOQJBAOU-SSDOTTSWSA-N 0 0 196.250 0.133 10 0 ACAERN CCC(=O)NCc1cccn(C)c1=O 74841360 573396194 /nfs/dbraw/zinc/39/61/94/573396194.db2.gz XTZRVWLLAQVUCZ-UHFFFAOYSA-N 0 0 194.234 0.412 10 0 ACAERN CC(=O)Nc1csnn1 118286593 573396195 /nfs/dbraw/zinc/39/61/95/573396195.db2.gz JBQFWBGRKPEKJZ-UHFFFAOYSA-N 0 0 143.171 0.497 10 0 ACAERN C[C@@H]1NC(=O)[C@H](C)N(C(C)(C)C)C1=O 83095322 573396200 /nfs/dbraw/zinc/39/62/00/573396200.db2.gz UZOBOLSTKKVLGD-BQBZGAKWSA-N 0 0 198.266 0.520 10 0 ACAERN COc1ccc(OC)c(CO)c1O 238386471 573396204 /nfs/dbraw/zinc/39/62/04/573396204.db2.gz VZJDROKEHUKBCG-UHFFFAOYSA-N 0 0 184.191 0.902 10 0 ACAERN C[C@H](O)[C@H](F)[C@H]1CCOC1 258644793 573396216 /nfs/dbraw/zinc/39/62/16/573396216.db2.gz ZBIQTQFLGJLQBV-ACZMJKKPSA-N 0 0 148.177 0.742 10 0 ACAERN CCOC(=O)NCCc1cc[nH]n1 74852075 573396229 /nfs/dbraw/zinc/39/62/29/573396229.db2.gz XPTZMJNEBHVCBZ-UHFFFAOYSA-N 0 0 183.211 0.698 10 0 ACAERN COc1cc(NC(N)=S)ccc1N 238386909 573396243 /nfs/dbraw/zinc/39/62/43/573396243.db2.gz GDYFBZUXDKEMRE-UHFFFAOYSA-N 0 0 197.263 0.933 10 0 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/nfs/dbraw/zinc/40/12/33/573401233.db2.gz QPMJVFFQXRKGAK-UHFFFAOYSA-N 0 0 164.208 0.994 10 0 ACAERN CC[C@H](C)N1C(=O)CNC(=O)C[C@@H]1C 86394858 573401241 /nfs/dbraw/zinc/40/12/41/573401241.db2.gz BFLHYASUTDBOON-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN CO[C@@H](O)[C@]1(Cl)CCCC1=O 238387879 573401261 /nfs/dbraw/zinc/40/12/61/573401261.db2.gz KTMSDSUTWKGJSM-RQJHMYQMSA-N 0 0 178.615 0.682 10 0 ACAERN CS[C@H]1C=CN(C)C(=O)N1 238388572 573401317 /nfs/dbraw/zinc/40/13/17/573401317.db2.gz KHSNQRCFGMLFSX-YFKPBYRVSA-N 0 0 158.226 0.844 10 0 ACAERN C[C@]1(C(=O)[O-])C[C@@H]([C@@H]2CCOC2)C[NH2+]1 258342611 573401318 /nfs/dbraw/zinc/40/13/18/573401318.db2.gz XVIXXGSFVHIZGS-NQMVMOMDSA-N 0 0 199.250 0.476 10 0 ACAERN CS[C@H]1CC(C)=NC(=O)N1 238388591 573401361 /nfs/dbraw/zinc/40/13/61/573401361.db2.gz LGAUFOPODXHZQN-YFKPBYRVSA-N 0 0 158.226 0.892 10 0 ACAERN C[C@H](C1CC1)[C@H](NN)c1cnn(C)n1 308571584 573401369 /nfs/dbraw/zinc/40/13/69/573401369.db2.gz KNFXYYJDLRDCBK-MUWHJKNJSA-N 0 0 195.270 0.366 10 0 ACAERN CS(=O)(=O)c1cccn2ccnc12 238387994 573401409 /nfs/dbraw/zinc/40/14/09/573401409.db2.gz USIJIGLNTBAUKN-UHFFFAOYSA-N 0 0 196.231 0.738 10 0 ACAERN COc1ccsc1[C@H]([NH3+])C(=O)[O-] 238388684 573401414 /nfs/dbraw/zinc/40/14/14/573401414.db2.gz HSWZROLDIGFCGB-YFKPBYRVSA-N 0 0 187.220 0.841 10 0 ACAERN COc1cc(C=O)cc(CO)c1N 238387416 573401432 /nfs/dbraw/zinc/40/14/32/573401432.db2.gz DFANDOVTRFOKHD-UHFFFAOYSA-N 0 0 181.191 0.582 10 0 ACAERN OC[C@@H](O)CNOCc1ccccc1 83116161 573401438 /nfs/dbraw/zinc/40/14/38/573401438.db2.gz HIMAJRUNAOUECX-JTQLQIEISA-N 0 0 197.234 0.061 10 0 ACAERN C[C@@H]1C(=O)C(C)(C)S1(=O)=O 238388494 573401446 /nfs/dbraw/zinc/40/14/46/573401446.db2.gz FXIUGXKQHIDSID-SCSAIBSYSA-N 0 0 162.210 0.151 10 0 ACAERN COc1ncnc2c1NCC2 238387668 573401470 /nfs/dbraw/zinc/40/14/70/573401470.db2.gz NJADLIQJBPPBES-UHFFFAOYSA-N 0 0 151.169 0.453 10 0 ACAERN CONCCc1cccnc1 83099531 573401473 /nfs/dbraw/zinc/40/14/73/573401473.db2.gz PVONAZZWCYVWNW-UHFFFAOYSA-N 0 0 152.197 0.775 10 0 ACAERN CCONC#N 83116236 573401479 /nfs/dbraw/zinc/40/14/79/573401479.db2.gz QXKFVWRFWXNKKB-UHFFFAOYSA-N 0 0 86.094 0.009 10 0 ACAERN CCO[C@H]1[C@@H](OCC2CC2)C[C@H]1O 133449294 573401489 /nfs/dbraw/zinc/40/14/89/573401489.db2.gz AGELKJQKMIIECZ-KXUCPTDWSA-N 0 0 186.251 0.951 10 0 ACAERN CCON[C@H]1CCOC1 83116204 573401508 /nfs/dbraw/zinc/40/15/08/573401508.db2.gz ZUJLAMTWGGVROI-LURJTMIESA-N 0 0 131.175 0.316 10 0 ACAERN CC[C@@H]1NC(=O)CN([C@@H]2C[C@@H]2C)C1=O 83098505 573401512 /nfs/dbraw/zinc/40/15/12/573401512.db2.gz APJHSMGMKFSLSW-BIIVOSGPSA-N 0 0 196.250 0.132 10 0 ACAERN CC[C@@H](CNCc1nonc1C)OC 308570861 573401518 /nfs/dbraw/zinc/40/15/18/573401518.db2.gz KHAGOCORXMTFLU-QMMMGPOBSA-N 0 0 199.254 0.893 10 0 ACAERN Cc1ccoc1C[N@H+](C)C[C@@H](O)CO 308572368 573401549 /nfs/dbraw/zinc/40/15/49/573401549.db2.gz LBDQXODNFIABCB-SECBINFHSA-N 0 0 199.250 0.373 10 0 ACAERN CCOC[C@H](C)CO 118450341 573401553 /nfs/dbraw/zinc/40/15/53/573401553.db2.gz DEGHSXFXNFUYKA-ZCFIWIBFSA-N 0 0 118.176 0.651 10 0 ACAERN CCONCc1ncccn1 83116199 573401558 /nfs/dbraw/zinc/40/15/58/573401558.db2.gz JENRLOXBDPZDDY-UHFFFAOYSA-N 0 0 153.185 0.518 10 0 ACAERN NN1CCO[C@H](c2ccccc2)C1=O 118449713 573401562 /nfs/dbraw/zinc/40/15/62/573401562.db2.gz APSGMSPBQUUQAT-SECBINFHSA-N 0 0 192.218 0.460 10 0 ACAERN CON[C@H]1CCCCC[C@@H]1O 83099564 573401564 /nfs/dbraw/zinc/40/15/64/573401564.db2.gz YKLOQTRYWHPQCA-YUMQZZPRSA-N 0 0 159.229 0.831 10 0 ACAERN CC[C@@H](C)C(=O)[C@@H]1CN(C)CCO1 86389353 573401567 /nfs/dbraw/zinc/40/15/67/573401567.db2.gz MDUUWPHQSHYPMA-BDAKNGLRSA-N 0 0 185.267 0.932 10 0 ACAERN COc1ncnc2c1CC(=O)CC2 238387650 573401591 /nfs/dbraw/zinc/40/15/91/573401591.db2.gz AWWMTKWDLTYHIF-UHFFFAOYSA-N 0 0 178.191 0.543 10 0 ACAERN CO[C@@H](O)c1cc(N)cnc1Cl 238388039 573401624 /nfs/dbraw/zinc/40/16/24/573401624.db2.gz ZQSSCKHDDBQQNE-SSDOTTSWSA-N 0 0 188.614 0.955 10 0 ACAERN CCN[C@@H](C(=O)OC)c1cn(C)cn1 308571228 573401629 /nfs/dbraw/zinc/40/16/29/573401629.db2.gz KISYURNSTGSUBI-MRVPVSSYSA-N 0 0 197.238 0.244 10 0 ACAERN COc1ccncc1[C@H]1CNC(=O)C1 238387791 573402715 /nfs/dbraw/zinc/40/27/15/573402715.db2.gz BLFRWSZSWOJDDX-SSDOTTSWSA-N 0 0 192.218 0.694 10 0 ACAERN [NH3+]C1(C(=O)NC[C@@H]2CC2(F)F)CC1 717398186 573402748 /nfs/dbraw/zinc/40/27/48/573402748.db2.gz AANMRCCXCAXXLL-YFKPBYRVSA-N 0 0 190.193 0.249 10 0 ACAERN C[C@H](O)C(=O)OC[C@H]1CCCCO1 308380513 573402780 /nfs/dbraw/zinc/40/27/80/573402780.db2.gz QCUAHOMORHFIHH-JGVFFNPUSA-N 0 0 188.223 0.480 10 0 ACAERN CCCO[C@@H]1C[C@H](O)[C@@H]1OCC 133457667 573402787 /nfs/dbraw/zinc/40/27/87/573402787.db2.gz SWNYBTGXMLBISR-YIZRAAEISA-N 0 0 174.240 0.951 10 0 ACAERN CONC[C@@H](O)C(F)(F)F 83099468 573402810 /nfs/dbraw/zinc/40/28/10/573402810.db2.gz OJEBFQBGEITQAE-GSVOUGTGSA-N 0 0 159.107 0.061 10 0 ACAERN CONCc1ncccn1 83099465 573402821 /nfs/dbraw/zinc/40/28/21/573402821.db2.gz USEJMSLGLBKZJD-UHFFFAOYSA-N 0 0 139.158 0.128 10 0 ACAERN COCC[C@H](C)OC(=O)C1COC1 308382716 573402822 /nfs/dbraw/zinc/40/28/22/573402822.db2.gz VJJZGFOAKRKIDY-ZETCQYMHSA-N 0 0 188.223 0.601 10 0 ACAERN CO[C@@H]1C[C@@H]1[C@@H](O)Cc1ccn(C)n1 689951422 573402826 /nfs/dbraw/zinc/40/28/26/573402826.db2.gz CFQAVSFSSFXRDJ-KXUCPTDWSA-N 0 0 196.250 0.358 10 0 ACAERN NNC[C@H](CO)c1ccccc1F 257810480 573402840 /nfs/dbraw/zinc/40/28/40/573402840.db2.gz ALMKMFDRBROMDM-SSDOTTSWSA-N 0 0 184.214 0.365 10 0 ACAERN COc1n[nH]c(-n2nc(C)cc2C)n1 238388423 573402880 /nfs/dbraw/zinc/40/28/80/573402880.db2.gz XQWOIMOSLBLGGT-UHFFFAOYSA-N 0 0 193.210 0.616 10 0 ACAERN CCN1N[C@@H](C(C)C)CC1=O 258643974 573402899 /nfs/dbraw/zinc/40/28/99/573402899.db2.gz YXPIRSWXNQHQCM-SSDOTTSWSA-N 0 0 156.229 0.768 10 0 ACAERN CCC(=O)NCc1ccc(C)nn1 74865708 573402911 /nfs/dbraw/zinc/40/29/11/573402911.db2.gz MSZGILVZHNBXDO-UHFFFAOYSA-N 0 0 179.223 0.811 10 0 ACAERN CCNc1ncnc2c1CNC2 258644078 573402915 /nfs/dbraw/zinc/40/29/15/573402915.db2.gz YXZQUQWYOWTADY-UHFFFAOYSA-N 0 0 164.212 0.512 10 0 ACAERN OC[C@@H]1CS[C@@H](CO)S1 118375411 573402917 /nfs/dbraw/zinc/40/29/17/573402917.db2.gz AYPNVUSGRVJCOO-RFZPGFLSSA-N 0 0 166.267 0.146 10 0 ACAERN CNc1cc(N(C)CC(C)=O)ncn1 258643828 573402925 /nfs/dbraw/zinc/40/29/25/573402925.db2.gz GAVYAPJTOPRPGD-UHFFFAOYSA-N 0 0 194.238 0.544 10 0 ACAERN COc1cccc(C(=O)[C@@H](N)CO)c1 259095916 573402928 /nfs/dbraw/zinc/40/29/28/573402928.db2.gz GSTKZROGOWENHU-VIFPVBQESA-N 0 0 195.218 0.198 10 0 ACAERN O=Cc1cnc2n(c1=O)CCCC2 257810981 573402957 /nfs/dbraw/zinc/40/29/57/573402957.db2.gz AUJMUFPKAQCTFK-UHFFFAOYSA-N 0 0 178.191 0.392 10 0 ACAERN CC(=O)CC(=O)N(C)C(C)(C)CO 133438181 573402993 /nfs/dbraw/zinc/40/29/93/573402993.db2.gz CEKDBVQZCAAWGL-UHFFFAOYSA-N 0 0 187.239 0.195 10 0 ACAERN COc1ccsc1[C@@H]([NH3+])C(=O)[O-] 238388539 573402996 /nfs/dbraw/zinc/40/29/96/573402996.db2.gz HSWZROLDIGFCGB-RXMQYKEDSA-N 0 0 187.220 0.841 10 0 ACAERN CON[C@@H]1CCCCC[C@@H]1O 83099563 573403001 /nfs/dbraw/zinc/40/30/01/573403001.db2.gz YKLOQTRYWHPQCA-SFYZADRCSA-N 0 0 159.229 0.831 10 0 ACAERN CCONS(=O)(=O)C1CC1 83099435 573403015 /nfs/dbraw/zinc/40/30/15/573403015.db2.gz YDNVJBAUDXAOMF-UHFFFAOYSA-N 0 0 165.214 0.020 10 0 ACAERN CC[C@@H]1C(=O)NCC(=O)N1[C@@H]1C[C@@H]1C 83098480 573403020 /nfs/dbraw/zinc/40/30/20/573403020.db2.gz OSTOAAFPJHPUFB-XLPZGREQSA-N 0 0 196.250 0.132 10 0 ACAERN OCCc1cn2c(n1)CCC[C@@H]2CO 258340331 573403026 /nfs/dbraw/zinc/40/30/26/573403026.db2.gz KYKGHOQRAJAWOR-SECBINFHSA-N 0 0 196.250 0.288 10 0 ACAERN CCO[C@@H]1[C@@H](O)C[C@@H]1OCCOC 133443229 573403045 /nfs/dbraw/zinc/40/30/45/573403045.db2.gz KPPSWKCSKNHAHS-XHNCKOQMSA-N 0 0 190.239 0.188 10 0 ACAERN CO[C@@H](O)c1cc(=O)ccn1C 238388000 573403420 /nfs/dbraw/zinc/40/34/20/573403420.db2.gz RGBLVKNMZAWADA-MRVPVSSYSA-N 0 0 169.180 0.023 10 0 ACAERN CO[C@@H](O)[C@@]1(Cl)CCCC1=O 238387619 573403427 /nfs/dbraw/zinc/40/34/27/573403427.db2.gz KTMSDSUTWKGJSM-RNFRBKRXSA-N 0 0 178.615 0.682 10 0 ACAERN C[C@@H](O)Cn1cccc1C(N)=S 124279713 573403436 /nfs/dbraw/zinc/40/34/36/573403436.db2.gz HJKSVZZYCABNEA-ZCFIWIBFSA-N 0 0 184.264 0.503 10 0 ACAERN CCCc1oc(=O)oc1CO 118387795 573403440 /nfs/dbraw/zinc/40/34/40/573403440.db2.gz VILWMTKMIYCWPA-UHFFFAOYSA-N 0 0 158.153 0.678 10 0 ACAERN CO[C@@H]1C[C@H]1[C@@H](O)Cc1ccn(C)n1 689951425 573403463 /nfs/dbraw/zinc/40/34/63/573403463.db2.gz CFQAVSFSSFXRDJ-LPEHRKFASA-N 0 0 196.250 0.358 10 0 ACAERN COc1cc(OC)c(OC)nc1C=O 214889581 573403465 /nfs/dbraw/zinc/40/34/65/573403465.db2.gz MFQPBFJYMJFSOV-UHFFFAOYSA-N 0 0 197.190 0.920 10 0 ACAERN [NH3+]C1(C(=O)NC[C@H]2CC2(F)F)CC1 717398177 573403466 /nfs/dbraw/zinc/40/34/66/573403466.db2.gz AANMRCCXCAXXLL-RXMQYKEDSA-N 0 0 190.193 0.249 10 0 ACAERN CC(=O)NCc1ccc(C)nn1 74865704 573403486 /nfs/dbraw/zinc/40/34/86/573403486.db2.gz QXBLTUYOHYVERI-UHFFFAOYSA-N 0 0 165.196 0.421 10 0 ACAERN CONS(=O)(=O)CC(C)C 83099349 573403523 /nfs/dbraw/zinc/40/35/23/573403523.db2.gz OLKYSLHLPHVEFT-UHFFFAOYSA-N 0 0 167.230 0.123 10 0 ACAERN CCn1cc(CNOC)cn1 83099503 573403567 /nfs/dbraw/zinc/40/35/67/573403567.db2.gz NSTHQJZSICCRCH-UHFFFAOYSA-N 0 0 155.201 0.554 10 0 ACAERN CC[C@](C)(OC)C(=O)c1cn(C)nn1 308574754 573403572 /nfs/dbraw/zinc/40/35/72/573403572.db2.gz LZTBNYHXYNWVJP-VIFPVBQESA-N 0 0 197.238 0.813 10 0 ACAERN C[NH2+][C@H](C)C(=O)[N-]OC(C)(C)C 133446884 573403582 /nfs/dbraw/zinc/40/35/82/573403582.db2.gz FBUAGLJMCNGUHU-ZCFIWIBFSA-N 0 0 174.244 0.441 10 0 ACAERN Nc1cc(CCCO)on1 259440854 573403602 /nfs/dbraw/zinc/40/36/02/573403602.db2.gz ZYPKRHVPNNEYPS-UHFFFAOYSA-N 0 0 142.158 0.182 10 0 ACAERN C[C@H]1C[C@@H]1N1CC(=O)NC(C)(C)C1=O 83098473 573403605 /nfs/dbraw/zinc/40/36/05/573403605.db2.gz UTMQRWZEZKHWDL-BQBZGAKWSA-N 0 0 196.250 0.132 10 0 ACAERN Cc1cn(C[C@H]2CNC(=O)C2)c(C)n1 715145969 573403609 /nfs/dbraw/zinc/40/36/09/573403609.db2.gz ITASCOAJHIDDIX-SECBINFHSA-N 0 0 193.250 0.636 10 0 ACAERN C[NH2+][C@H](C)Cc1nc(C(=O)[O-])c[nH]1 257810514 573403614 /nfs/dbraw/zinc/40/36/14/573403614.db2.gz ANHFEVPJLCUXHT-RXMQYKEDSA-N 0 0 183.211 0.258 10 0 ACAERN C[C@H](O)CCNc1ccc(CO)nn1 308574711 573404054 /nfs/dbraw/zinc/40/40/54/573404054.db2.gz DBIQVYJDYQCZQL-ZETCQYMHSA-N 0 0 197.238 0.152 10 0 ACAERN CC[C@H](CO)C(=O)N[C@H]1CC[C@H]1C 308380555 573404073 /nfs/dbraw/zinc/40/40/73/573404073.db2.gz UOHFHLDRMVXNSU-HLTSFMKQSA-N 0 0 185.267 0.920 10 0 ACAERN CCN1CC(n2cc(C=O)cn2)C1 257810461 573404119 /nfs/dbraw/zinc/40/41/19/573404119.db2.gz AKTRHTKTZLEJGN-UHFFFAOYSA-N 0 0 179.223 0.572 10 0 ACAERN COC(=O)[C@@H]1C=CC[C@H](O)[C@@H]1OC 238388564 573404145 /nfs/dbraw/zinc/40/41/45/573404145.db2.gz UUWNVAABQDPIBE-GJMOJQLCSA-N 0 0 186.207 0.111 10 0 ACAERN CCc1cnc(N2CCC(=O)C2)nc1 259096035 573404177 /nfs/dbraw/zinc/40/41/77/573404177.db2.gz AEZDPOFTGIZUGU-UHFFFAOYSA-N 0 0 191.234 0.818 10 0 ACAERN COc1ccoc1[C@@H](N)CO 238388152 573404183 /nfs/dbraw/zinc/40/41/83/573404183.db2.gz JELIQEBTFBYXJS-YFKPBYRVSA-N 0 0 157.169 0.280 10 0 ACAERN CC(C)CC(=O)N[C@@H]1CC[N@H+](C)C1 74864790 573404186 /nfs/dbraw/zinc/40/41/86/573404186.db2.gz BUSHFZZZLNSAAU-SECBINFHSA-N 0 0 184.283 0.853 10 0 ACAERN CCOC(=O)CNC[C@H]1[C@@H]2COC[C@H]12 308574680 573404197 /nfs/dbraw/zinc/40/41/97/573404197.db2.gz DALOYOYUHHBLEN-PSVAKVPMSA-N 0 0 199.250 0.032 10 0 ACAERN OC[C@H]1CS[C@@H](CO)S1 118375413 573404241 /nfs/dbraw/zinc/40/42/41/573404241.db2.gz AYPNVUSGRVJCOO-CRCLSJGQSA-N 0 0 166.267 0.146 10 0 ACAERN NNC[C@H](CO)c1ccc(F)cc1 257810520 573404247 /nfs/dbraw/zinc/40/42/47/573404247.db2.gz ANJVEHWTPPVNEA-MRVPVSSYSA-N 0 0 184.214 0.365 10 0 ACAERN COc1ncc([C@@H](NN)C2CC2)cn1 308576772 573404273 /nfs/dbraw/zinc/40/42/73/573404273.db2.gz HVAPLQJTPMPLKR-QMMMGPOBSA-N 0 0 194.238 0.400 10 0 ACAERN C[NH2+][C@H](C)c1nnc(C(=O)[O-])s1 257810965 573404321 /nfs/dbraw/zinc/40/43/21/573404321.db2.gz ATYYKXMNSUARRO-GSVOUGTGSA-N 0 0 187.224 0.517 10 0 ACAERN CCn1ncnc1[C@@](C)(O)[C@@H](C)OC 308574520 573404335 /nfs/dbraw/zinc/40/43/35/573404335.db2.gz GOYZKPVPFCENDM-APPZFPTMSA-N 0 0 199.254 0.540 10 0 ACAERN C[NH2+][C@@H](C)c1nnc(C(=O)[O-])s1 257810966 573404351 /nfs/dbraw/zinc/40/43/51/573404351.db2.gz ATYYKXMNSUARRO-VKHMYHEASA-N 0 0 187.224 0.517 10 0 ACAERN CC[C@@H]1NC(=O)CN([C@H]2C[C@@H]2C)C1=O 83098507 573404390 /nfs/dbraw/zinc/40/43/90/573404390.db2.gz APJHSMGMKFSLSW-FXQIFTODSA-N 0 0 196.250 0.132 10 0 ACAERN C[C@@H](O)CCNc1ccc(CO)nn1 308574710 573404429 /nfs/dbraw/zinc/40/44/29/573404429.db2.gz DBIQVYJDYQCZQL-SSDOTTSWSA-N 0 0 197.238 0.152 10 0 ACAERN C[C@H](CC(N)=S)NC(=O)C1CC1 50390224 573404456 /nfs/dbraw/zinc/40/44/56/573404456.db2.gz IBURRVOIMLKVGG-RXMQYKEDSA-N 0 0 186.280 0.577 10 0 ACAERN CONS(=O)(=O)CC(C)(C)C 83099383 573404535 /nfs/dbraw/zinc/40/45/35/573404535.db2.gz DJSQPFNOISRTPZ-UHFFFAOYSA-N 0 0 181.257 0.513 10 0 ACAERN COc1cn(C)c(C=O)cc1=O 238388935 573404863 /nfs/dbraw/zinc/40/48/63/573404863.db2.gz IPDPUKKQZKNBHE-UHFFFAOYSA-N 0 0 167.164 0.206 10 0 ACAERN CC(C)(C)c1cc([C@H]([NH3+])C(=O)[O-])[nH]n1 107187635 573404954 /nfs/dbraw/zinc/40/49/54/573404954.db2.gz LKIXMQHRKHIVKK-ZETCQYMHSA-N 0 0 197.238 0.792 10 0 ACAERN NNC[C@@H](CO)c1ccccc1F 257810481 573405004 /nfs/dbraw/zinc/40/50/04/573405004.db2.gz ALMKMFDRBROMDM-ZETCQYMHSA-N 0 0 184.214 0.365 10 0 ACAERN COc1ccc2[nH]c(=O)n(C)c2n1 118504202 573405017 /nfs/dbraw/zinc/40/50/17/573405017.db2.gz AGACHQOOYWLVHD-UHFFFAOYSA-N 0 0 179.179 0.270 10 0 ACAERN C[C@@H](CSC(N)=[NH2+])C(=O)[O-] 238389911 573405022 /nfs/dbraw/zinc/40/50/22/573405022.db2.gz BHLAEZKMXQLTFB-VKHMYHEASA-N 0 0 162.214 0.334 10 0 ACAERN C/C=C\C(=O)N1C[C@H](OC)C[C@@H]1CO 308576284 573405027 /nfs/dbraw/zinc/40/50/27/573405027.db2.gz MWBIJRZLNJJHPG-UREXNXCXSA-N 0 0 199.250 0.171 10 0 ACAERN CO[C@@]1(NC=O)Cc2ccccc2O1 238389677 573405036 /nfs/dbraw/zinc/40/50/36/573405036.db2.gz CWRZOICDNSFRDU-JTQLQIEISA-N 0 0 193.202 0.668 10 0 ACAERN OCC[C@](O)(/C=C/c1ccco1)CO 308575250 573405057 /nfs/dbraw/zinc/40/50/57/573405057.db2.gz GZKUWVVDKQVIIU-HMDXOVGESA-N 0 0 198.218 0.399 10 0 ACAERN CC(C)(O)[C@H](O)c1ccc(C=O)nc1 118568802 573405062 /nfs/dbraw/zinc/40/50/62/573405062.db2.gz ZTHNJURULUPGRK-SECBINFHSA-N 0 0 195.218 0.698 10 0 ACAERN Cc1[nH]c(=O)c(N)c(N)c1C 118555552 573405094 /nfs/dbraw/zinc/40/50/94/573405094.db2.gz RDVRFDQZQCDIMS-UHFFFAOYSA-N 0 0 153.185 0.568 10 0 ACAERN OCC[C@@](O)(/C=C/c1ccco1)CO 308575249 573405098 /nfs/dbraw/zinc/40/50/98/573405098.db2.gz GZKUWVVDKQVIIU-FSIBCCDJSA-N 0 0 198.218 0.399 10 0 ACAERN CO[C@@]1(C)OCC[C@@H]1O 238380558 573405103 /nfs/dbraw/zinc/40/51/03/573405103.db2.gz WPIRMFYDNWXXFE-WDSKDSINSA-N 0 0 132.159 0.130 10 0 ACAERN C[C@@H]([NH2+][C@@H](CO)C1CCC1)C(=O)[O-] 717628768 573405119 /nfs/dbraw/zinc/40/51/19/573405119.db2.gz LKHMUQXOVBJLAM-SVRRBLITSA-N 0 0 187.239 0.210 10 0 ACAERN Cc1ccc(CNC(=O)C2CC2)nn1 74865717 573405123 /nfs/dbraw/zinc/40/51/23/573405123.db2.gz PWYRBDBJVBAEQW-UHFFFAOYSA-N 0 0 191.234 0.811 10 0 ACAERN Cc1ccc2c(n1)[nH]c(=O)n2C 118485327 573405127 /nfs/dbraw/zinc/40/51/27/573405127.db2.gz SCRZWPWDQKTIAM-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN CC[C@@H]1NCN([C@@H]2C[C@@H]2C)C1=O 124285885 573405157 /nfs/dbraw/zinc/40/51/57/573405157.db2.gz 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OPNKRZKDXCMKBY-UHFFFAOYSA-N 0 0 164.212 0.232 10 0 ACAERN COC(OC)C(=O)Cc1ccccn1 86443660 573423341 /nfs/dbraw/zinc/42/33/41/573423341.db2.gz NELHVZGKVJKWMJ-UHFFFAOYSA-N 0 0 195.218 0.812 10 0 ACAERN CC[C@@H](CNC(=O)CC(C)=O)OC 308381216 573423343 /nfs/dbraw/zinc/42/33/43/573423343.db2.gz QORZQPOPLNWDEI-QMMMGPOBSA-N 0 0 187.239 0.507 10 0 ACAERN COC(=O)[C@@]1(C(C)C)CCC(=O)N1 238390209 573423364 /nfs/dbraw/zinc/42/33/64/573423364.db2.gz LRTNOTOXAINUMM-VIFPVBQESA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)n1nc([C@@H]2CCC[NH2+]2)[n-]c1=O 258025415 573423389 /nfs/dbraw/zinc/42/33/89/573423389.db2.gz IIEIKHYKDJZQRY-ZETCQYMHSA-N 0 0 196.254 0.989 10 0 ACAERN O=CNC(C1CC1)C1CC1 83145050 573423393 /nfs/dbraw/zinc/42/33/93/573423393.db2.gz SWDPJSKMHWDXHT-UHFFFAOYSA-N 0 0 139.198 0.921 10 0 ACAERN CCn1nccc1[C@H]([NH3+])CCC(=O)[O-] 214885848 573423411 /nfs/dbraw/zinc/42/34/11/573423411.db2.gz SMSWHFACQRWIGW-SSDOTTSWSA-N 0 0 197.238 0.768 10 0 ACAERN C[C@@H]1CCn2cnc(CO)c2C1 258025648 573423430 /nfs/dbraw/zinc/42/34/30/573423430.db2.gz AMPALGILWYSEDW-SSDOTTSWSA-N 0 0 166.224 0.958 10 0 ACAERN CN[C@@](C)(C(=O)[O-])c1nccs1 83143620 573423448 /nfs/dbraw/zinc/42/34/48/573423448.db2.gz KJOZZIOVLXKHNV-SSDOTTSWSA-N 0 0 186.236 0.662 10 0 ACAERN CC(=O)N[C@H](C)N1C[C@@H](C)OC1=O 238390899 573423463 /nfs/dbraw/zinc/42/34/63/573423463.db2.gz KRTDDTHSMNDWQI-RITPCOANSA-N 0 0 186.211 0.309 10 0 ACAERN O=CN1CCN(Cc2ccco2)CC1 83144941 573423492 /nfs/dbraw/zinc/42/34/92/573423492.db2.gz KZMWBBUAYOEJPY-UHFFFAOYSA-N 0 0 194.234 0.554 10 0 ACAERN O=CNCc1ccc2c(c1)OCCO2 83145036 573423515 /nfs/dbraw/zinc/42/35/15/573423515.db2.gz OZAJPIQVUWMVJU-UHFFFAOYSA-N 0 0 193.202 0.704 10 0 ACAERN [NH3+]CCCc1ocnc1C(=O)[O-] 258024496 573423521 /nfs/dbraw/zinc/42/35/21/573423521.db2.gz OLTYVTJVUMTJBR-UHFFFAOYSA-N 0 0 170.168 0.264 10 0 ACAERN CCCNC1=N[C@@H]([C@H](C)CC)C(=O)N1 133631107 573423529 /nfs/dbraw/zinc/42/35/29/573423529.db2.gz CZMPNNWZXWVSCT-SFYZADRCSA-N 0 0 197.282 0.887 10 0 ACAERN CCCc1nnc(CC(=O)OC)[nH]1 86436373 573423542 /nfs/dbraw/zinc/42/35/42/573423542.db2.gz WNTLRHUFDOOYIQ-UHFFFAOYSA-N 0 0 183.211 0.473 10 0 ACAERN O=CNCCc1nnc2ccccn12 83145046 573423546 /nfs/dbraw/zinc/42/35/46/573423546.db2.gz RDQYLVPQVZXAOJ-UHFFFAOYSA-N 0 0 190.206 0.018 10 0 ACAERN CO[C@H](C(N)=O)c1ccc(N)cc1 238391767 573423558 /nfs/dbraw/zinc/42/35/58/573423558.db2.gz WWNIQLCVBKCLOY-QMMMGPOBSA-N 0 0 180.207 0.442 10 0 ACAERN CC(C)[C@H]([NH3+])c1cc(=O)o[n-]1 107220368 573423580 /nfs/dbraw/zinc/42/35/80/573423580.db2.gz UPEHJXSJDABEPO-ZETCQYMHSA-N 0 0 156.185 0.624 10 0 ACAERN COc1nc(N)cc(C)c1NC(C)=O 238391735 573423582 /nfs/dbraw/zinc/42/35/82/573423582.db2.gz IWWNIFPMDYIWGK-UHFFFAOYSA-N 0 0 195.222 0.939 10 0 ACAERN C[C@@H]1C[C@@H](CC(=O)[O-])C[N@@H+]1C 107220634 573423603 /nfs/dbraw/zinc/42/36/03/573423603.db2.gz MQODHKVQLLWDJD-RQJHMYQMSA-N 0 0 157.213 0.801 10 0 ACAERN OCc1nc(C2CCC2)no1 83137048 573423604 /nfs/dbraw/zinc/42/36/04/573423604.db2.gz BLOUCAGYHVSFFG-UHFFFAOYSA-N 0 0 154.169 0.829 10 0 ACAERN COC(=O)N1C[C@@H](O)C[C@H]1C 107221119 573423617 /nfs/dbraw/zinc/42/36/17/573423617.db2.gz XKTZTZBTRYCXJH-RITPCOANSA-N 0 0 159.185 0.208 10 0 ACAERN COC(=O)[C@]1(C(C)=O)C=NCC1 238390171 573423659 /nfs/dbraw/zinc/42/36/59/573423659.db2.gz ZBJRRUZYHHDQBF-QMMMGPOBSA-N 0 0 169.180 0.209 10 0 ACAERN CC1=NC(CN(C)C)=CS1(=O)=O 258028995 573429713 /nfs/dbraw/zinc/42/97/13/573429713.db2.gz DOWYTRDVEHPQNK-UHFFFAOYSA-N 0 0 188.252 0.236 10 0 ACAERN C[C@@H]1CN=N[C@]12CCOC2=O 238393292 573429716 /nfs/dbraw/zinc/42/97/16/573429716.db2.gz SGFDMTISHKFYJH-IYSWYEEDSA-N 0 0 154.169 0.774 10 0 ACAERN C[C@H]1C[C@H](C(=O)[O-])C[N@@H+]1C1CC1 107224214 573429719 /nfs/dbraw/zinc/42/97/19/573429719.db2.gz DLOXKQIPOPKLQD-BQBZGAKWSA-N 0 0 169.224 0.944 10 0 ACAERN C[C@@H](NC=O)c1nnc2ccccn12 83145215 573429720 /nfs/dbraw/zinc/42/97/20/573429720.db2.gz OLWVGFLXOXJZKM-SSDOTTSWSA-N 0 0 190.206 0.536 10 0 ACAERN CCC[C@H]1N=C(NCC(C)C)NC1=O 133776040 573429739 /nfs/dbraw/zinc/42/97/39/573429739.db2.gz WEMCSFVHXWIJDU-MRVPVSSYSA-N 0 0 197.282 0.887 10 0 ACAERN C[C@H](Cn1ccnc1)NC=O 83145465 573429748 /nfs/dbraw/zinc/42/97/48/573429748.db2.gz AVPSWVPBVGLSRE-SSDOTTSWSA-N 0 0 153.185 0.018 10 0 ACAERN CNCc1cnsn1 86453998 573429774 /nfs/dbraw/zinc/42/97/74/573429774.db2.gz LUIVCDSATDVMRC-UHFFFAOYSA-N 0 0 129.188 0.258 10 0 ACAERN CC(C)[C@H](CO)[C@H]1CCC(=O)NC1 215210374 573436191 /nfs/dbraw/zinc/43/61/91/573436191.db2.gz WTYFEOFSAZTYBW-IUCAKERBSA-N 0 0 185.267 0.777 10 0 ACAERN C[C@@H](O)c1cc[n+]([O-])cc1 144212374 573436195 /nfs/dbraw/zinc/43/61/95/573436195.db2.gz JFVOZIKGNOVQKY-ZCFIWIBFSA-N 0 0 139.154 0.373 10 0 ACAERN Nc1nnnn1Cc1cccc(F)c1 86456693 573436198 /nfs/dbraw/zinc/43/61/98/573436198.db2.gz CDFLFXPNHYFATH-UHFFFAOYSA-N 0 0 193.185 0.443 10 0 ACAERN Cc1ccc(F)cc1-n1nnnc1N 86456707 573436272 /nfs/dbraw/zinc/43/62/72/573436272.db2.gz GCMFMWDNBTXEQW-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN Nc1nnnn1-c1cc(F)ccc1F 86456764 573436315 /nfs/dbraw/zinc/43/63/15/573436315.db2.gz LCSNCTXFEWZFBJ-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN O[C@@H]1Cc2nc3ccccc3n2C1 257813152 573436327 /nfs/dbraw/zinc/43/63/27/573436327.db2.gz BZDVRRBZBYPPBT-SSDOTTSWSA-N 0 0 174.203 0.953 10 0 ACAERN C[C@](F)(CC(=O)[O-])C[NH+]1CCC1 257813082 573436353 /nfs/dbraw/zinc/43/63/53/573436353.db2.gz BWABPFBZHXQPDR-QMMMGPOBSA-N 0 0 175.203 0.895 10 0 ACAERN Nc1c(O)cccc1C(=O)CCCO 257813297 573436370 /nfs/dbraw/zinc/43/63/70/573436370.db2.gz CBKBCLRQXWQADQ-UHFFFAOYSA-N 0 0 195.218 0.930 10 0 ACAERN Nc1nnnn1Cc1cccs1 86456792 573436378 /nfs/dbraw/zinc/43/63/78/573436378.db2.gz HHLPOOAKGCKFAD-UHFFFAOYSA-N 0 0 181.224 0.365 10 0 ACAERN C[S@](=O)c1cnc(N)s1 144268923 573436417 /nfs/dbraw/zinc/43/64/17/573436417.db2.gz SYNJIJRKFUNUFR-SECBINFHSA-N 0 0 162.239 0.463 10 0 ACAERN C[C@@H](c1ccccc1)n1nnnc1N 86456673 573436514 /nfs/dbraw/zinc/43/65/14/573436514.db2.gz YXSWJSCWHHTLML-ZETCQYMHSA-N 0 0 189.222 0.865 10 0 ACAERN COc1ccccc1[C@@H](O)CN(C)N 257813329 573436516 /nfs/dbraw/zinc/43/65/16/573436516.db2.gz CCEUFPXOPJQOOO-VIFPVBQESA-N 0 0 196.250 0.534 10 0 ACAERN COc1ccc(CO)c2c1OCO2 238395049 573436553 /nfs/dbraw/zinc/43/65/53/573436553.db2.gz UEENQVDCBQXSMM-UHFFFAOYSA-N 0 0 182.175 0.916 10 0 ACAERN CC(C)[C@@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107236733 573436556 /nfs/dbraw/zinc/43/65/56/573436556.db2.gz VOQSREVNNDHYMP-QMMMGPOBSA-N 0 0 195.266 0.969 10 0 ACAERN CCC1([C@@H](NN)c2cn(C)nn2)CC1 308581938 573436585 /nfs/dbraw/zinc/43/65/85/573436585.db2.gz PSZDIMVNINWDCU-QMMMGPOBSA-N 0 0 195.270 0.510 10 0 ACAERN CC1=C(O)CCC1=O 238395273 573436592 /nfs/dbraw/zinc/43/65/92/573436592.db2.gz FTPJGIXYRRAREA-UHFFFAOYSA-N 0 0 111.120 0.513 10 0 ACAERN CO[C@]1(CC(=O)[O-])CCC[N@H+](C)C1 257813124 573436843 /nfs/dbraw/zinc/43/68/43/573436843.db2.gz BXYFZAJDHIDJFP-VIFPVBQESA-N 0 0 187.239 0.572 10 0 ACAERN CON=C1CCCCN1 86455860 573436853 /nfs/dbraw/zinc/43/68/53/573436853.db2.gz FFYUDIFKRINKFC-UHFFFAOYSA-N 0 0 128.175 0.720 10 0 ACAERN COc1nc(C)c2c(n1)C[NH2+]C2 258652138 573436886 /nfs/dbraw/zinc/43/68/86/573436886.db2.gz ZNOFCQKYUAXYIR-UHFFFAOYSA-N 0 0 165.196 0.397 10 0 ACAERN [NH3+]C1(C(=O)[O-])CCN(C2CC2)CC1 107231039 573436902 /nfs/dbraw/zinc/43/69/02/573436902.db2.gz YSBLBORGKNIWSJ-UHFFFAOYSA-N 0 0 184.239 0.027 10 0 ACAERN COc1ccc2c(c1CO)COC2=O 238395337 573436903 /nfs/dbraw/zinc/43/69/03/573436903.db2.gz KYCNBTNNHFYZEW-UHFFFAOYSA-N 0 0 194.186 0.858 10 0 ACAERN CC(=O)c1cc(=O)n(C)cc1N 258652290 573436911 /nfs/dbraw/zinc/43/69/11/573436911.db2.gz ZPMHTTYEJHGPDV-UHFFFAOYSA-N 0 0 166.180 0.170 10 0 ACAERN C[C@@H](O)c1cc2c(cnn2C)c(=O)o1 238395288 573436933 /nfs/dbraw/zinc/43/69/33/573436933.db2.gz AGSRADQXRZBEIO-RXMQYKEDSA-N 0 0 194.190 0.580 10 0 ACAERN COc1cccc(C(=O)CN)c1O 258022018 573436992 /nfs/dbraw/zinc/43/69/92/573436992.db2.gz OEFRTGOTBYDYGP-UHFFFAOYSA-N 0 0 181.191 0.542 10 0 ACAERN Nc1cc(O)ccc1C(=O)CCO 257813156 573436995 /nfs/dbraw/zinc/43/69/95/573436995.db2.gz BZOIQICHVWCPRG-UHFFFAOYSA-N 0 0 181.191 0.540 10 0 ACAERN C[C@H]1C[C@H]1N1CNC2(CC2)C1=O 124356526 573437018 /nfs/dbraw/zinc/43/70/18/573437018.db2.gz HCRDOMDCSNFHJN-NKWVEPMBSA-N 0 0 166.224 0.317 10 0 ACAERN CN(N)C[C@H](CO)c1cccc(F)c1 257813226 573437021 /nfs/dbraw/zinc/43/70/21/573437021.db2.gz AUNUDOAXCXXXBV-SECBINFHSA-N 0 0 198.241 0.707 10 0 ACAERN CC[C@H]1OC[C@@H](O)[C@@H](C)O1 144285650 573437046 /nfs/dbraw/zinc/43/70/46/573437046.db2.gz NMUSGZLGOXSCIX-QYNIQEEDSA-N 0 0 146.186 0.519 10 0 ACAERN CCOCCN1CN[C@@H](CC)C1=O 137785396 573437050 /nfs/dbraw/zinc/43/70/50/573437050.db2.gz IKQMSWQOHJJWOM-QMMMGPOBSA-N 0 0 186.255 0.191 10 0 ACAERN CO[C@H](C)[C@@H](C(=O)[O-])[C@@H](C)[NH3+] 238396348 573437084 /nfs/dbraw/zinc/43/70/84/573437084.db2.gz YUSTXBCHGMKUAJ-PBXRRBTRSA-N 0 0 161.201 0.069 10 0 ACAERN Cc1c(N)[nH]n(CC(F)(F)F)c1=O 238396458 573437091 /nfs/dbraw/zinc/43/70/91/573437091.db2.gz PTHKEEQXCNPVAL-GSVOUGTGSA-N 0 0 195.144 0.299 10 0 ACAERN COC(=O)c1cc2nnccc2cn1 238395854 573437100 /nfs/dbraw/zinc/43/71/00/573437100.db2.gz XJAOLWBZVCXQQJ-UHFFFAOYSA-N 0 0 189.174 0.811 10 0 ACAERN CC(=O)[C@H](C)NC(=O)c1ccnn1C 83152346 573437135 /nfs/dbraw/zinc/43/71/35/573437135.db2.gz ZVKVPDZJALQJQY-LURJTMIESA-N 0 0 195.222 0.127 10 0 ACAERN CC(C)[C@H](CO)[C@H]1CCCNC1=O 215210780 573437172 /nfs/dbraw/zinc/43/71/72/573437172.db2.gz CUWHDUBCRCEYSO-BDAKNGLRSA-N 0 0 185.267 0.777 10 0 ACAERN CC1CC(=O)N([C@H](C)[C@H](C)O)C(=O)C1 86456636 573437173 /nfs/dbraw/zinc/43/71/73/573437173.db2.gz LEJOZDLPORXXDJ-SFYZADRCSA-N 0 0 199.250 0.541 10 0 ACAERN CCOC(=O)[C@@H](C(N)=O)C(C)(C)C 126202290 573437224 /nfs/dbraw/zinc/43/72/24/573437224.db2.gz HYZARDWRDYZMQY-ZCFIWIBFSA-N 0 0 187.239 0.697 10 0 ACAERN Cc1oc(=O)ccc1[C@H](O)C[C@@H](C)O 238395885 573437241 /nfs/dbraw/zinc/43/72/41/573437241.db2.gz KUEDDCNEUBPBTA-HZGVNTEJSA-N 0 0 198.218 0.753 10 0 ACAERN COc1cc(CNO)c(C=O)cc1O 258021505 573437242 /nfs/dbraw/zinc/43/72/42/573437242.db2.gz IDIQLIVMWKBUCZ-UHFFFAOYSA-N 0 0 197.190 0.692 10 0 ACAERN O=C1CCC(O)CC1 100464776 573437252 /nfs/dbraw/zinc/43/72/52/573437252.db2.gz QFAGLPRKJJLLME-LURJTMIESA-N 0 0 114.144 0.973 10 0 ACAERN CCOC(=O)N[C@H](C)C(C)=O 83153221 573437262 /nfs/dbraw/zinc/43/72/62/573437262.db2.gz WMRZHLQASMDCTA-RXMQYKEDSA-N 0 0 159.185 0.710 10 0 ACAERN CCC(C)(C)n1nnnc1N 86456701 573437264 /nfs/dbraw/zinc/43/72/64/573437264.db2.gz IIUSVRCCFYUBIM-UHFFFAOYSA-N 0 0 155.205 0.400 10 0 ACAERN COC(=O)c1cc2oncc2[nH]c1=O 238396310 573437266 /nfs/dbraw/zinc/43/72/66/573437266.db2.gz ZUIYZBRHZHKUKL-UHFFFAOYSA-N 0 0 194.146 0.303 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1ccoc1 83152409 573437273 /nfs/dbraw/zinc/43/72/73/573437273.db2.gz DOCQGDAEXGDPAW-ZCFIWIBFSA-N 0 0 181.191 0.987 10 0 ACAERN CC(C)[C@H]1[NH2+]CCc2c1[n-]n(C)c2=O 107236707 573437280 /nfs/dbraw/zinc/43/72/80/573437280.db2.gz QTLCNUCLJPMLRN-MRVPVSSYSA-N 0 0 195.266 0.556 10 0 ACAERN CC(C)[C@@H](CO)[C@@H]1CCNC(=O)C1 215210435 573437291 /nfs/dbraw/zinc/43/72/91/573437291.db2.gz DMNPCAKHKWIDEQ-RKDXNWHRSA-N 0 0 185.267 0.777 10 0 ACAERN Nc1nnnn1-c1c(F)cccc1F 86456747 573437293 /nfs/dbraw/zinc/43/72/93/573437293.db2.gz MTVJQKOKDNKITG-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN CC(=O)CNC(=O)OC(C)C 83153181 573437298 /nfs/dbraw/zinc/43/72/98/573437298.db2.gz VADNKRLWFDURCY-UHFFFAOYSA-N 0 0 159.185 0.710 10 0 ACAERN CC(=O)CCN1C(=O)CC(C)CC1=O 86456607 573437300 /nfs/dbraw/zinc/43/73/00/573437300.db2.gz LVSCLCFTXWCTPS-UHFFFAOYSA-N 0 0 197.234 0.751 10 0 ACAERN CC(=O)[C@H](C)NC(=O)NC1CC1 83153251 573437303 /nfs/dbraw/zinc/43/73/03/573437303.db2.gz PAPBBOZFYODUGF-YFKPBYRVSA-N 0 0 170.212 0.426 10 0 ACAERN Nc1ccnc(SCCCO)n1 126226847 573437312 /nfs/dbraw/zinc/43/73/12/573437312.db2.gz LHKZNCMMRUGSMU-UHFFFAOYSA-N 0 0 185.252 0.533 10 0 ACAERN COC(=O)c1ccc(N)c(N)c1C 118871532 573437316 /nfs/dbraw/zinc/43/73/16/573437316.db2.gz AKAMMPKTXZDRAN-UHFFFAOYSA-N 0 0 180.207 0.946 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)c1cnoc1C 83152678 573437322 /nfs/dbraw/zinc/43/73/22/573437322.db2.gz ODOPHHSFAKZPIT-RXMQYKEDSA-N 0 0 196.206 0.690 10 0 ACAERN COC1=CC[C@@H](OC)C[C@@H]1O 238396312 573440286 /nfs/dbraw/zinc/44/02/86/573440286.db2.gz QPKFJCCVTRBQGL-RQJHMYQMSA-N 0 0 158.197 0.686 10 0 ACAERN CC[C@@H](C)Cn1nnnc1N 86457106 573440779 /nfs/dbraw/zinc/44/07/79/573440779.db2.gz MNXPNLYTIHUNBO-RXMQYKEDSA-N 0 0 155.205 0.301 10 0 ACAERN C[C@H](c1ccsc1)n1nnnc1N 86457118 573440294 /nfs/dbraw/zinc/44/02/94/573440294.db2.gz OIVPFZXROMJBBK-RXMQYKEDSA-N 0 0 195.251 0.926 10 0 ACAERN CC(C)(C)Cn1nnnc1N 86456858 573440313 /nfs/dbraw/zinc/44/03/13/573440313.db2.gz ATSNMQZXQLNLEP-UHFFFAOYSA-N 0 0 155.205 0.301 10 0 ACAERN CC(C)[C@@H]1[NH2+]CCc2c1[n-][nH]c2=O 107228698 573440317 /nfs/dbraw/zinc/44/03/17/573440317.db2.gz FIPNIIJMVQVBBQ-ZETCQYMHSA-N 0 0 181.239 0.546 10 0 ACAERN COc1c(CO)cccc1CCO 258021813 573440336 /nfs/dbraw/zinc/44/03/36/573440336.db2.gz IKCMXYFINHMJKR-UHFFFAOYSA-N 0 0 182.219 0.722 10 0 ACAERN CC(=O)NCc1cc[nH]c1 74988897 573440337 /nfs/dbraw/zinc/44/03/37/573440337.db2.gz XMPNQTKFBZRIIK-UHFFFAOYSA-N 0 0 138.170 0.651 10 0 ACAERN CN(N)C[C@H](CO)C1CCCCC1 257813562 573440343 /nfs/dbraw/zinc/44/03/43/573440343.db2.gz CDUWFSSPHZWIKC-SNVBAGLBSA-N 0 0 186.299 0.981 10 0 ACAERN COC(=O)[C@@]1(Cl)SC=C[C@@H]1O 238396372 573440386 /nfs/dbraw/zinc/44/03/86/573440386.db2.gz CTDJOTZUKQDTHR-NJGYIYPDSA-N 0 0 194.639 0.716 10 0 ACAERN CC[C@H](C)[C@H](C)n1nnnc1N 86456872 573440399 /nfs/dbraw/zinc/44/03/99/573440399.db2.gz AMVYVEDOCDZZTH-WDSKDSINSA-N 0 0 169.232 0.862 10 0 ACAERN CC(C)[C@H]1[NH2+]CCc2c1[n-][nH]c2=O 107228949 573440403 /nfs/dbraw/zinc/44/04/03/573440403.db2.gz IULDJFDXUYBIQP-NKWVEPMBSA-N 0 0 181.239 0.106 10 0 ACAERN C[C@@H]1C[C@@H]1N1CNC2(CC2)C1=O 124355871 573440451 /nfs/dbraw/zinc/44/04/51/573440451.db2.gz HCRDOMDCSNFHJN-RQJHMYQMSA-N 0 0 166.224 0.317 10 0 ACAERN C[C@@H](CC1CC1)n1nnnc1N 86457181 573440476 /nfs/dbraw/zinc/44/04/76/573440476.db2.gz SMMFOUFAKABCOE-YFKPBYRVSA-N 0 0 167.216 0.616 10 0 ACAERN O=c1cnc2ccc[nH]c-2c1 135915649 573440482 /nfs/dbraw/zinc/44/04/82/573440482.db2.gz MYOATNAIWAGXAG-UHFFFAOYSA-N 0 0 146.149 0.875 10 0 in-vitro ACAERN CC1(Cn2nnnc2N)CCCC1 86457163 573440485 /nfs/dbraw/zinc/44/04/85/573440485.db2.gz VLXFXQGIYRZMPQ-UHFFFAOYSA-N 0 0 181.243 0.836 10 0 ACAERN Nc1nnnn1CCc1ccco1 86456892 573440494 /nfs/dbraw/zinc/44/04/94/573440494.db2.gz BVXFQAXNVPEFHB-UHFFFAOYSA-N 0 0 179.183 0.091 10 0 ACAERN CC(C)[C@@H]1[NH2+]CCc2c1[n-][nH]c2=O 107228952 573440505 /nfs/dbraw/zinc/44/05/05/573440505.db2.gz IULDJFDXUYBIQP-BQBZGAKWSA-N 0 0 181.239 0.106 10 0 ACAERN Cc1cc(C(=O)CN)cc(O)c1F 258021676 573440514 /nfs/dbraw/zinc/44/05/14/573440514.db2.gz IGZAPIGMGOETAZ-UHFFFAOYSA-N 0 0 183.182 0.981 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)C1CC1 83152526 573440518 /nfs/dbraw/zinc/44/05/18/573440518.db2.gz XPDNODRANMVOSB-RXMQYKEDSA-N 0 0 155.197 0.490 10 0 ACAERN C[C@H]1C=CCCC1(CO)CO 144246787 573440530 /nfs/dbraw/zinc/44/05/30/573440530.db2.gz SCPGOSVSKNEHLA-QMMMGPOBSA-N 0 0 156.225 0.944 10 0 ACAERN CS(=O)(=O)c1ccn2ccnc2c1 238395751 573440543 /nfs/dbraw/zinc/44/05/43/573440543.db2.gz REIVZWZOCDMAJG-UHFFFAOYSA-N 0 0 196.231 0.738 10 0 ACAERN COC1=C([C@H](O)C(C)C)C(=O)OC1 144263193 573440544 /nfs/dbraw/zinc/44/05/44/573440544.db2.gz QYXVETGILOJFCN-MRVPVSSYSA-N 0 0 186.207 0.461 10 0 ACAERN C[N@H+]1C[C@H](CCC(=O)[O-])[C@@H](F)C1 257813565 573440551 /nfs/dbraw/zinc/44/05/51/573440551.db2.gz CDWCJQAQHIENDA-BQBZGAKWSA-N 0 0 175.203 0.751 10 0 ACAERN Cc1ccc([C@H](C)n2nnnc2N)o1 86456911 573440559 /nfs/dbraw/zinc/44/05/59/573440559.db2.gz ZRVLQSLSFBGKSZ-LURJTMIESA-N 0 0 193.210 0.766 10 0 ACAERN COC(=O)[C@@](C)(N)COC1CCC1 50521702 573440560 /nfs/dbraw/zinc/44/05/60/573440560.db2.gz IFYKNQXCDWTMCA-VIFPVBQESA-N 0 0 187.239 0.446 10 0 ACAERN Nc1nnnn1C(C1CC1)C1CC1 86456916 573440576 /nfs/dbraw/zinc/44/05/76/573440576.db2.gz SXEZVUWBMWRSPI-UHFFFAOYSA-N 0 0 179.227 0.616 10 0 ACAERN CC(C)[C@@H](CO)[C@H]1CCCNC1=O 215210728 573440579 /nfs/dbraw/zinc/44/05/79/573440579.db2.gz CUWHDUBCRCEYSO-RKDXNWHRSA-N 0 0 185.267 0.777 10 0 ACAERN Cn1[n-]c(C[C@H]2CCCC[NH2+]2)cc1=O 107236473 573440581 /nfs/dbraw/zinc/44/05/81/573440581.db2.gz IDWIQKLXFYPXHB-MRVPVSSYSA-N 0 0 195.266 0.810 10 0 ACAERN COC(=O)c1cc2nocc2[nH]c1=O 238395897 573440588 /nfs/dbraw/zinc/44/05/88/573440588.db2.gz JAGBYZFFYPCMSJ-UHFFFAOYSA-N 0 0 194.146 0.303 10 0 ACAERN Cn1[n-]c2c(c1=O)C(C)(C)[NH2+]CC2 107228856 573440592 /nfs/dbraw/zinc/44/05/92/573440592.db2.gz RGEXDXCTFFZZIZ-UHFFFAOYSA-N 0 0 181.239 0.094 10 0 ACAERN Cc1c(F)cccc1-n1nnnc1N 86456993 573440624 /nfs/dbraw/zinc/44/06/24/573440624.db2.gz NEJZXVDRNCCIQT-UHFFFAOYSA-N 0 0 193.185 0.692 10 0 ACAERN CC(C)C[C@H](C)n1nnnc1N 86456802 573440666 /nfs/dbraw/zinc/44/06/66/573440666.db2.gz HDBXLIHKFNWFKH-LURJTMIESA-N 0 0 169.232 0.862 10 0 ACAERN CC1(n2nnnc2N)CCCC1 86457231 573440677 /nfs/dbraw/zinc/44/06/77/573440677.db2.gz IRVKLGWBJROKHH-UHFFFAOYSA-N 0 0 167.216 0.545 10 0 ACAERN CC(C)[C@H]1C[C@H](O)CC(=O)N1 210185362 573440683 /nfs/dbraw/zinc/44/06/83/573440683.db2.gz PTHHFRHPVDKOBQ-NKWVEPMBSA-N 0 0 157.213 0.282 10 0 ACAERN C[C@H]1C[C@](N)(C(=O)[O-])C[N@@H+]1C1CC1 107231024 573440708 /nfs/dbraw/zinc/44/07/08/573440708.db2.gz GGSFHQKTMNUILS-IMTBSYHQSA-N 0 0 184.239 0.025 10 0 ACAERN Cc1ccc(Cn2nnnc2N)o1 86457098 573440710 /nfs/dbraw/zinc/44/07/10/573440710.db2.gz UHMWHXWDUQTFKM-UHFFFAOYSA-N 0 0 179.183 0.205 10 0 ACAERN C[N@@H+]1C[C@H](F)[C@H](CCC(=O)[O-])C1 257813568 573440713 /nfs/dbraw/zinc/44/07/13/573440713.db2.gz CDWCJQAQHIENDA-RQJHMYQMSA-N 0 0 175.203 0.751 10 0 ACAERN CCn1nc2c(c1C=O)CN(C)C2 257813550 573440728 /nfs/dbraw/zinc/44/07/28/573440728.db2.gz CDLIVLYPNMCBAX-UHFFFAOYSA-N 0 0 179.223 0.661 10 0 ACAERN C[C@H](c1ccco1)n1nnnc1N 86456823 573440729 /nfs/dbraw/zinc/44/07/29/573440729.db2.gz HDWKJZLNACASJR-RXMQYKEDSA-N 0 0 179.183 0.458 10 0 ACAERN CC[C@H](C)Cn1nnnc1N 86457107 573440731 /nfs/dbraw/zinc/44/07/31/573440731.db2.gz MNXPNLYTIHUNBO-YFKPBYRVSA-N 0 0 155.205 0.301 10 0 ACAERN CC(C)C[C@@H]1[NH2+]CCc2c1[n-][nH]c2=O 107236781 573440743 /nfs/dbraw/zinc/44/07/43/573440743.db2.gz ALSZWMXMJFMMLJ-SFYZADRCSA-N 0 0 195.266 0.496 10 0 ACAERN CN1NC=C2C(=O)CCC[C@@H]21 118896163 573440750 /nfs/dbraw/zinc/44/07/50/573440750.db2.gz CJQNGRSHDFFRKC-RQJHMYQMSA-N 0 0 152.197 0.655 10 0 ACAERN C[C@H]([NH3+])c1nncc(C2CC2)n1 258652288 573440756 /nfs/dbraw/zinc/44/07/56/573440756.db2.gz ZPLJWSQVORRKGD-YFKPBYRVSA-N 0 0 164.212 0.769 10 0 ACAERN CCC(=O)[C@@H](C)NC(=O)OC 83153144 573440757 /nfs/dbraw/zinc/44/07/57/573440757.db2.gz WPPFKTQREZQZGC-RXMQYKEDSA-N 0 0 159.185 0.710 10 0 ACAERN C[C@@H]1CCCC[C@]1(O)C(=O)CO 238397145 573443084 /nfs/dbraw/zinc/44/30/84/573443084.db2.gz PCCBDBVNXDTXHT-VXNVDRBHSA-N 0 0 172.224 0.489 10 0 ACAERN C[C@@H](CO)CNc1ncccc1N 83219168 573443119 /nfs/dbraw/zinc/44/31/19/573443119.db2.gz LZMMETTYTPTCFK-SSDOTTSWSA-N 0 0 181.239 0.704 10 0 ACAERN FCc1cc[nH]n1 107255486 573443128 /nfs/dbraw/zinc/44/31/28/573443128.db2.gz ZZOBBUZBJUXLJV-UHFFFAOYSA-N 0 0 100.096 0.879 10 0 ACAERN Cc1ccc(Cn2nnnc2N)cn1 86457128 573443166 /nfs/dbraw/zinc/44/31/66/573443166.db2.gz YQTJEQHMTYFDGD-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN CC[C@H](C(C)C)n1nnnc1N 86456889 573443174 /nfs/dbraw/zinc/44/31/74/573443174.db2.gz YIQBZCRQOSPMNR-ZCFIWIBFSA-N 0 0 169.232 0.862 10 0 ACAERN CO[C@H](C)c1cc(=O)[nH]c(N)n1 238396938 573443241 /nfs/dbraw/zinc/44/32/41/573443241.db2.gz CNIZXFDFYOFTFQ-SCSAIBSYSA-N 0 0 169.184 0.472 10 0 ACAERN COc1cncc(-n2ccc(N)n2)c1 124365961 573443276 /nfs/dbraw/zinc/44/32/76/573443276.db2.gz IZZSKHFBEOZQQI-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN CO[C@@H]1CCC(=O)C[C@@H](O)C1 238396665 573443308 /nfs/dbraw/zinc/44/33/08/573443308.db2.gz BAIZSTXYGZJNEW-HTQZYQBOSA-N 0 0 158.197 0.505 10 0 ACAERN COCCc1noc(CCOC)n1 308390095 573443349 /nfs/dbraw/zinc/44/33/49/573443349.db2.gz ZCLHRKMVILRGMZ-UHFFFAOYSA-N 0 0 186.211 0.447 10 0 ACAERN Cc1ccc([C@@H](C)n2nnnc2N)o1 86456910 573443358 /nfs/dbraw/zinc/44/33/58/573443358.db2.gz ZRVLQSLSFBGKSZ-ZCFIWIBFSA-N 0 0 193.210 0.766 10 0 ACAERN C[C@H](c1nccs1)n1nnnc1N 86457218 573443366 /nfs/dbraw/zinc/44/33/66/573443366.db2.gz HKDCXVGSSGQWPJ-SCSAIBSYSA-N 0 0 196.239 0.321 10 0 ACAERN C[NH2+][C@](C)(COC1CCC1)C(=O)[O-] 50521691 573443390 /nfs/dbraw/zinc/44/33/90/573443390.db2.gz AAZJDYFBXIJLGT-SECBINFHSA-N 0 0 187.239 0.618 10 0 ACAERN CCCN(CC(N)=O)C(=O)NC1CC1 308585784 573443404 /nfs/dbraw/zinc/44/34/04/573443404.db2.gz RUOJPHZSFCJLKJ-UHFFFAOYSA-N 0 0 199.254 0.056 10 0 ACAERN CCOC(=O)[C@@H](CC)c1cn(C)nn1 308587163 573443410 /nfs/dbraw/zinc/44/34/10/573443410.db2.gz SOUBJMUYRODQIE-ZETCQYMHSA-N 0 0 197.238 0.872 10 0 ACAERN COC[C@@](O)(c1cnn(C)n1)C1CC1 308587160 573443418 /nfs/dbraw/zinc/44/34/18/573443418.db2.gz SOORKGZNDKEUIV-VIFPVBQESA-N 0 0 197.238 0.059 10 0 ACAERN C[NH2+][C@@](C)(COC1CCC1)C(=O)[O-] 50521692 573443449 /nfs/dbraw/zinc/44/34/49/573443449.db2.gz AAZJDYFBXIJLGT-VIFPVBQESA-N 0 0 187.239 0.618 10 0 ACAERN COC(=O)[C@](C)(N)COC1CCC1 50521701 573443458 /nfs/dbraw/zinc/44/34/58/573443458.db2.gz IFYKNQXCDWTMCA-SECBINFHSA-N 0 0 187.239 0.446 10 0 ACAERN CO[C@H](C)[C@](C)(O)C(C)=O 238396657 573443495 /nfs/dbraw/zinc/44/34/95/573443495.db2.gz WBRBUAWSJMXQPL-RNFRBKRXSA-N 0 0 146.186 0.361 10 0 ACAERN Nc1nnnn1-c1cccc(F)c1F 86456857 573443498 /nfs/dbraw/zinc/44/34/98/573443498.db2.gz RRZKIWGQKKVZHH-UHFFFAOYSA-N 0 0 197.148 0.523 10 0 ACAERN CC[C@@H](C(C)C)n1nnnc1N 86456888 573443508 /nfs/dbraw/zinc/44/35/08/573443508.db2.gz YIQBZCRQOSPMNR-LURJTMIESA-N 0 0 169.232 0.862 10 0 ACAERN COC(=O)[C@H](C)N[C@H](C)c1ccon1 308587220 573443524 /nfs/dbraw/zinc/44/35/24/573443524.db2.gz IUUBSYSVMROVPW-RQJHMYQMSA-N 0 0 198.222 0.887 10 0 ACAERN COC(=O)[C@](N)(C(C)C)C(F)F 257813509 573443525 /nfs/dbraw/zinc/44/35/25/573443525.db2.gz CCGDSFXJSDPOCB-ZETCQYMHSA-N 0 0 181.182 0.778 10 0 ACAERN Nc1nc([C@H]2CSCCN2)no1 257813575 573443549 /nfs/dbraw/zinc/44/35/49/573443549.db2.gz CEBBARGQLKHFGJ-SCSAIBSYSA-N 0 0 186.240 0.029 10 0 ACAERN COc1cccc2c1[C@H](O)N=CN2 238397459 573443551 /nfs/dbraw/zinc/44/35/51/573443551.db2.gz ABCZPKGXVRPMLO-VIFPVBQESA-N 0 0 178.191 0.949 10 0 ACAERN C[C@H]1CCC[C@H]1n1nnnc1N 86457145 573443584 /nfs/dbraw/zinc/44/35/84/573443584.db2.gz CSTLANRUDVFTGG-NTSWFWBYSA-N 0 0 167.216 0.616 10 0 ACAERN C[C@H](C1CC1)n1nnnc1N 86456815 573443595 /nfs/dbraw/zinc/44/35/95/573443595.db2.gz AVAHSSGRVXVECN-SCSAIBSYSA-N 0 0 153.189 0.226 10 0 ACAERN COC(=O)[C@@H](C)N[C@H](C)c1ccon1 308587219 573445781 /nfs/dbraw/zinc/44/57/81/573445781.db2.gz IUUBSYSVMROVPW-RNFRBKRXSA-N 0 0 198.222 0.887 10 0 ACAERN CCOC(=O)C1=CNN2CCCN=C12 136458914 573445787 /nfs/dbraw/zinc/44/57/87/573445787.db2.gz CYLIWINGVGTQNP-UHFFFAOYSA-N 0 0 195.222 0.056 10 0 ACAERN CCn1cnc([C@H](O)[C@H]2C[C@H]2OC)c1 689954734 573445862 /nfs/dbraw/zinc/44/58/62/573445862.db2.gz JDYDZBJSWWRXSS-FXBDTBDDSA-N 0 0 196.250 0.971 10 0 ACAERN Cc1cc(NC(CO)CO)ccc1F 258657131 573445868 /nfs/dbraw/zinc/44/58/68/573445868.db2.gz GYKMUIHXBYLJIO-UHFFFAOYSA-N 0 0 199.225 0.899 10 0 ACAERN Nc1oncc1C(=O)NC1CCCC1 257816399 573445874 /nfs/dbraw/zinc/44/58/74/573445874.db2.gz DKSALSSMYWCPPA-UHFFFAOYSA-N 0 0 195.222 0.929 10 0 ACAERN CCC[C@@H]1CO[C@@H](C(=O)[O-])C[NH2+]1 257816189 573445881 /nfs/dbraw/zinc/44/58/81/573445881.db2.gz DBCODDCXIRSKNK-RNFRBKRXSA-N 0 0 173.212 0.228 10 0 ACAERN C[C@H](CO)CN1C(=O)C[C@@H](C)C1=O 83220543 573445882 /nfs/dbraw/zinc/44/58/82/573445882.db2.gz FHMSSFIGLMVGDW-NKWVEPMBSA-N 0 0 185.223 0.010 10 0 ACAERN CC(=O)[C@@H]1C(=O)NC(C)=C[C@H]1C 238398414 573445893 /nfs/dbraw/zinc/44/58/93/573445893.db2.gz YPSXUQKWIBKIMF-SVGQVSJJSA-N 0 0 167.208 0.861 10 0 ACAERN Cc1ccn2nc(CCCO)nc2c1 258023184 573445905 /nfs/dbraw/zinc/44/59/05/573445905.db2.gz RCSVTJZJZBBSTK-UHFFFAOYSA-N 0 0 191.234 0.963 10 0 ACAERN C[C@H]1CCCc2nnc(CCO)n21 258022910 573445921 /nfs/dbraw/zinc/44/59/21/573445921.db2.gz BVQDDDRZBYKYLT-ZETCQYMHSA-N 0 0 181.239 0.710 10 0 ACAERN COCCN1C(=O)c2cocc2C1=O 224912491 573445924 /nfs/dbraw/zinc/44/59/24/573445924.db2.gz IMGXMFICPITQMG-UHFFFAOYSA-N 0 0 195.174 0.522 10 0 ACAERN COC(=O)[C@@](N)(C(C)C)[C@H](C)F 257816172 573445954 /nfs/dbraw/zinc/44/59/54/573445954.db2.gz DAEWVJRUSWBERS-POYBYMJQSA-N 0 0 177.219 0.871 10 0 ACAERN O=C(c1ccncc1)[C@@H]1COCCN1 259103384 573445955 /nfs/dbraw/zinc/44/59/55/573445955.db2.gz HHXPUUZTVDLPAF-VIFPVBQESA-N 0 0 192.218 0.253 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H](C)c1ccon1 308587218 573445963 /nfs/dbraw/zinc/44/59/63/573445963.db2.gz IUUBSYSVMROVPW-NKWVEPMBSA-N 0 0 198.222 0.887 10 0 ACAERN CCn1cnc([C@H](O)[C@H]2C[C@@H]2OC)c1 689954743 573445981 /nfs/dbraw/zinc/44/59/81/573445981.db2.gz JDYDZBJSWWRXSS-UJNFCWOMSA-N 0 0 196.250 0.971 10 0 ACAERN CC1CC(=O)N(C[C@H](C)CO)C(=O)C1 83220537 573445994 /nfs/dbraw/zinc/44/59/94/573445994.db2.gz DZIOODICSXGHKI-QMMMGPOBSA-N 0 0 199.250 0.400 10 0 ACAERN COC(=O)[C@@H](C)C[C@@H]1CCNC(=O)C1 215547484 573446003 /nfs/dbraw/zinc/44/60/03/573446003.db2.gz UBDRWNXXPYNSTL-YUMQZZPRSA-N 0 0 199.250 0.712 10 0 ACAERN Brc1cnc2cnnn2c1 257816644 573446118 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259456376 573455279 /nfs/dbraw/zinc/45/52/79/573455279.db2.gz NDTUFCMTEMLARY-LURJTMIESA-N 0 0 142.202 0.810 10 0 ACAERN COC(=O)C[C@@H](ON)C1CCCC1 257818002 573455293 /nfs/dbraw/zinc/45/52/93/573455293.db2.gz DXBNDRUFLNOFDC-MRVPVSSYSA-N 0 0 187.239 0.999 10 0 ACAERN Cc1cc(CN2CC(=O)CC2=O)on1 86475693 573455322 /nfs/dbraw/zinc/45/53/22/573455322.db2.gz ISARGELEMMOBNA-UHFFFAOYSA-N 0 0 194.190 0.284 10 0 ACAERN CC(C)(C)C(=O)NCc1c[nH]nc1N 86483326 573455344 /nfs/dbraw/zinc/45/53/44/573455344.db2.gz QKVYEIPVZRSUBG-UHFFFAOYSA-N 0 0 196.254 0.654 10 0 ACAERN CNC(=O)CNc1ccc(N)cc1F 37224884 571745729 /nfs/dbraw/zinc/74/57/29/571745729.db2.gz PSVHVGXUTSTDKB-UHFFFAOYSA-N 0 0 197.213 0.566 10 0 ACAERN CC(C)Cn1nnc(C2(O)CC2)n1 214303700 571745738 /nfs/dbraw/zinc/74/57/38/571745738.db2.gz OLWPDTRBCJAWMJ-UHFFFAOYSA-N 0 0 182.227 0.311 10 0 ACAERN CCc1nn[nH]c1[C@@H]1COCCN1 214304054 571745745 /nfs/dbraw/zinc/74/57/45/571745745.db2.gz APCREAJQEPWJMT-ZETCQYMHSA-N 0 0 182.227 0.028 10 0 ACAERN 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/nfs/dbraw/zinc/45/69/24/573456924.db2.gz GRMMRMJVSZDMQQ-UHFFFAOYSA-N 0 0 194.194 0.800 10 0 ACAERN CC[C@@](O)(c1ccccc1)[C@@H](O)CO 308591431 573456926 /nfs/dbraw/zinc/45/69/26/573456926.db2.gz PBPHSAGOQPLKQD-WDEREUQCSA-N 0 0 196.246 0.637 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)NCc1c[nH]nc1N 86483290 573456936 /nfs/dbraw/zinc/45/69/36/573456936.db2.gz IYWAHUAMYOWYHT-FSPLSTOPSA-N 0 0 194.238 0.264 10 0 ACAERN O=C1N[C@H]2CC=CC=C[C@@H]12 26277730 571763725 /nfs/dbraw/zinc/76/37/25/571763725.db2.gz BBFFKJZDHLADAC-RQJHMYQMSA-N 0 0 135.166 0.617 10 0 ACAERN COC[C@H](C)[C@H](O)c1cncn1C 687799435 571763732 /nfs/dbraw/zinc/76/37/32/571763732.db2.gz DKYPFKTYCKXWKX-CBAPKCEASA-N 0 0 184.239 0.736 10 0 ACAERN CCCCn1nc(N)nc1C 86475321 573456965 /nfs/dbraw/zinc/45/69/65/573456965.db2.gz BXUUQMQEYWLILP-UHFFFAOYSA-N 0 0 154.217 0.969 10 0 ACAERN Cc1cc(-n2nc(N)nc2C)ncn1 86475331 573456981 /nfs/dbraw/zinc/45/69/81/573456981.db2.gz SLVASUUGTHSLFL-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN 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ACAERN C[C@H]1CNC(=O)N(CCCO)C1 215216683 573457013 /nfs/dbraw/zinc/45/70/13/573457013.db2.gz QYJOTIHMAVTWFP-ZETCQYMHSA-N 0 0 172.228 0.030 10 0 ACAERN CCCCN1CCC(=O)CC1=O 86475917 573457014 /nfs/dbraw/zinc/45/70/14/573457014.db2.gz ZFLLFZXHMAZKJJ-UHFFFAOYSA-N 0 0 169.224 0.978 10 0 ACAERN CCOC1CN(Cc2[nH]cnc2C)C1 687726830 571873949 /nfs/dbraw/zinc/87/39/49/571873949.db2.gz LZUPZBCWNARJKC-UHFFFAOYSA-N 0 0 195.266 0.939 10 0 ACAERN COC(N)=NC(=O)NC(F)(F)F 142664062 573457026 /nfs/dbraw/zinc/45/70/26/573457026.db2.gz DCXJWEMIGLQOLH-UHFFFAOYSA-N 0 0 185.105 0.387 10 0 ACAERN COC(=N)NC(=O)NC1CC1 142673301 573457063 /nfs/dbraw/zinc/45/70/63/573457063.db2.gz RZIIVQXKXMYGTR-UHFFFAOYSA-N 0 0 157.173 0.029 10 0 ACAERN CC(C)(C)[C@@H]1C[C@@H](O)C(=O)O1 39168179 571906419 /nfs/dbraw/zinc/90/64/19/571906419.db2.gz ITNATTUFASOAMO-RITPCOANSA-N 0 0 158.197 0.709 10 0 ACAERN O=C1CC(=O)N(CCC2CC2)C1 86475877 573457091 /nfs/dbraw/zinc/45/70/91/573457091.db2.gz MKEKXJWIKMRFOI-UHFFFAOYSA-N 0 0 167.208 0.588 10 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ACAERN CNC(=O)/C=C\C1CCOCC1 379326148 571909212 /nfs/dbraw/zinc/90/92/12/571909212.db2.gz GMLRFLQZSHEEEL-IHWYPQMZSA-N 0 0 169.224 0.715 10 0 ACAERN CCOCCC[C@@H](O)[C@@H](O)CC 689387018 571909219 /nfs/dbraw/zinc/90/92/19/571909219.db2.gz ZZSMFOPKPNDYNO-DTWKUNHWSA-N 0 0 176.256 0.935 10 0 ACAERN C[NH+](C)Cc1nccc(C(=O)[O-])c1O 39207511 571909226 /nfs/dbraw/zinc/90/92/26/571909226.db2.gz FQTJKVDNGPYOMD-UHFFFAOYSA-N 0 0 196.206 0.547 10 0 ACAERN C[C@H](O)[C@@H](C)Sc1ncnn1C 126929777 571909240 /nfs/dbraw/zinc/90/92/40/571909240.db2.gz HQYNIJLYWIWBLO-NTSWFWBYSA-N 0 0 187.268 0.677 10 0 ACAERN C[C@H](CN(C)C)[NH2+]C/C=C/C(=O)[O-] 235436325 571909250 /nfs/dbraw/zinc/90/92/50/571909250.db2.gz RIBLAUYXRYMQHF-WTSVBCDHSA-N 0 0 186.255 0.167 10 0 ACAERN CSc1nnc(N(C)C)nn1 39215412 571909264 /nfs/dbraw/zinc/90/92/64/571909264.db2.gz BZWNZIOGIUKFOH-UHFFFAOYSA-N 0 0 171.229 0.055 10 0 ACAERN CCOC(=O)C1=C(C)C(=O)N[C@@H]1C 39213053 571909289 /nfs/dbraw/zinc/90/92/89/571909289.db2.gz KYTZISARGXUAFN-ZCFIWIBFSA-N 0 0 183.207 0.384 10 0 ACAERN O=CNC(NC=O)c1ccccc1 39204613 571909310 /nfs/dbraw/zinc/90/93/10/571909310.db2.gz MQMWMDLSBVLDMH-UHFFFAOYSA-N 0 0 178.191 0.177 10 0 ACAERN C/C=C/COC(=O)c1cnn(C)c1N 308590536 573457104 /nfs/dbraw/zinc/45/71/04/573457104.db2.gz UZZVPEVAAXJGFN-ONEGZZNKSA-N 0 0 195.222 0.735 10 0 ACAERN C[C@@H]1CCC[C@@H](O)[C@@H]1O 39233982 571912521 /nfs/dbraw/zinc/91/25/21/571912521.db2.gz VFRVYGUCOZPHEQ-FSDSQADBSA-N 0 0 130.187 0.528 10 0 ACAERN O=C(Cc1ncc[nH]1)C[C@H]1CCOC1 401293770 571912540 /nfs/dbraw/zinc/91/25/40/571912540.db2.gz OPKDKINRKNNJNT-MRVPVSSYSA-N 0 0 194.234 0.948 10 0 ACAERN Nc1ncc(C(F)(F)F)nc1N 687729056 571912553 /nfs/dbraw/zinc/91/25/53/571912553.db2.gz AAEGOFUAWIXVCF-UHFFFAOYSA-N 0 0 178.117 0.660 10 0 ACAERN CCCC1=N[C@@](C)(O)[C@@](C)(O)N1 39236934 571912567 /nfs/dbraw/zinc/91/25/67/571912567.db2.gz AIUVEVCFLKGILE-OCAPTIKFSA-N 0 0 172.228 0.205 10 0 ACAERN CCN1C(=O)C(C)=C(C)C1=O 39235056 571912576 /nfs/dbraw/zinc/91/25/76/571912576.db2.gz CJYXUTUOHLTFKA-UHFFFAOYSA-N 0 0 153.181 0.712 10 0 ACAERN Cc1c(Cl)c(=O)c1=O 39254659 571916696 /nfs/dbraw/zinc/91/66/96/571916696.db2.gz XKDCGZYORFZGCF-UHFFFAOYSA-N 0 0 130.530 0.244 10 0 ACAERN Cn1nc(CO)c2ccccc2c1=O 39259163 571916702 /nfs/dbraw/zinc/91/67/02/571916702.db2.gz WKHGLVOBFJYGKO-UHFFFAOYSA-N 0 0 190.202 0.426 10 0 ACAERN C[C@H](CO)C[NH2+][C@H]1CC[C@@H]1C(=O)[O-] 235460456 571916703 /nfs/dbraw/zinc/91/67/03/571916703.db2.gz LDQQAPKDVIRNGU-FXQIFTODSA-N 0 0 187.239 0.068 10 0 ACAERN COc1ccc2c(c1)C[C@@H](C(N)=O)C2 39124140 571943258 /nfs/dbraw/zinc/94/32/58/571943258.db2.gz UYLQKYBPQAEZEW-VIFPVBQESA-N 0 0 191.230 0.895 10 0 ACAERN CCOC[C@@H](C)N[S@](=O)CC 687813439 571943292 /nfs/dbraw/zinc/94/32/92/571943292.db2.gz FNPXEUJAJMPQRD-RDDDGLTNSA-N 0 0 179.285 0.685 10 0 ACAERN CC[C@](C)(OC)C(=O)c1nnnn1C 687901732 571943319 /nfs/dbraw/zinc/94/33/19/571943319.db2.gz PYVOGCVKCCIHJT-QMMMGPOBSA-N 0 0 198.226 0.208 10 0 ACAERN CC(C)N1C[C@@H]1C(=O)N(C)C 39140670 571943337 /nfs/dbraw/zinc/94/33/37/571943337.db2.gz YEIFGHXAFQZNBH-PVSHWOEXSA-N 0 0 156.229 0.167 10 0 ACAERN S=C1CN2C(=S)CC[C@H]2N1 39124690 571943345 /nfs/dbraw/zinc/94/33/45/571943345.db2.gz RZTLLNNTSVRGPW-BYPYZUCNSA-N 0 0 172.278 0.666 10 0 ACAERN O=S1(=O)CCc2ccc(CO)cc21 100983217 571943347 /nfs/dbraw/zinc/94/33/47/571943347.db2.gz INDODTBDSOAZSC-UHFFFAOYSA-N 0 0 198.243 0.509 10 0 ACAERN CC[C@H](O)[C@@H](O)C[C@H]1CCCO1 687685733 571943349 /nfs/dbraw/zinc/94/33/49/571943349.db2.gz KHZSCMMSUBLEIA-VGMNWLOBSA-N 0 0 174.240 0.687 10 0 ACAERN COC(=O)/C(C)=C\Cn1cncn1 214721858 571943352 /nfs/dbraw/zinc/94/33/52/571943352.db2.gz OZVSAAQHWKEZAE-CLTKARDFSA-N 0 0 181.195 0.397 10 0 ACAERN CCOC[C@H](C)N[S@@](=O)CC 687813437 571943366 /nfs/dbraw/zinc/94/33/66/571943366.db2.gz FNPXEUJAJMPQRD-CPCISQLKSA-N 0 0 179.285 0.685 10 0 ACAERN Cn1cc(N2CCC(=O)CC2=O)cn1 86476039 573459320 /nfs/dbraw/zinc/45/93/20/573459320.db2.gz RUVZBLDOSOULIK-UHFFFAOYSA-N 0 0 193.206 0.116 10 0 ACAERN CSc1cc(=O)c1=O 238402940 573459323 /nfs/dbraw/zinc/45/93/23/573459323.db2.gz MQZVXKDRAPOEPX-UHFFFAOYSA-N 0 0 128.152 0.005 10 0 ACAERN Cc1ccnc(-n2nc(N)nc2C)c1 86475329 573459325 /nfs/dbraw/zinc/45/93/25/573459325.db2.gz LUZXXIUCTUCOCK-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN CC(C)C(=O)NCc1cnn(C)c1N 86482986 573459346 /nfs/dbraw/zinc/45/93/46/573459346.db2.gz WANXLDIIXMJATB-UHFFFAOYSA-N 0 0 196.254 0.275 10 0 ACAERN O=C1CC(=O)N(CC2CC2)C1 86475380 573459372 /nfs/dbraw/zinc/45/93/72/573459372.db2.gz AXNMTXFVWZBAMN-UHFFFAOYSA-N 0 0 153.181 0.198 10 0 ACAERN C[C@@H]1OC(=O)C[C@H]1CCO 238402340 573459385 /nfs/dbraw/zinc/45/93/85/573459385.db2.gz KGJXZBVJGUJROE-NTSWFWBYSA-N 0 0 144.170 0.320 10 0 ACAERN CC[C@@H](C)[C@@H](CO)NC=O 142626499 573459390 /nfs/dbraw/zinc/45/93/90/573459390.db2.gz SUAWXIBRGNVZAR-RNFRBKRXSA-N 0 0 145.202 0.139 10 0 ACAERN CCn1cc(C[C@H](O)COC)cn1 50542165 573459394 /nfs/dbraw/zinc/45/93/94/573459394.db2.gz ZUQZOQOPDKSGIE-VIFPVBQESA-N 0 0 184.239 0.453 10 0 ACAERN Nc1ncn(-c2ccccc2)c(=O)n1 139315245 571917080 /nfs/dbraw/zinc/91/70/80/571917080.db2.gz NLLAEARKYSJHFN-UHFFFAOYSA-N 0 0 188.190 0.210 10 0 ACAERN C[C@H](C[NH2+]CCCCO)C(=O)[O-] 235453270 571917082 /nfs/dbraw/zinc/91/70/82/571917082.db2.gz XPJQOEBLLUXHCV-SSDOTTSWSA-N 0 0 175.228 0.069 10 0 ACAERN C[C@@H](O)CC[C@H]1CO1 39260230 571917087 /nfs/dbraw/zinc/91/70/87/571917087.db2.gz OYPVNGBBFLDVJH-RITPCOANSA-N 0 0 116.160 0.546 10 0 ACAERN C[C@H](CO)CSc1cnnn1C 300772868 571917092 /nfs/dbraw/zinc/91/70/92/571917092.db2.gz RBRCVBOBWQSYDJ-ZCFIWIBFSA-N 0 0 187.268 0.536 10 0 ACAERN CCCCC(=O)N1CCC(=O)C1 145489851 571917096 /nfs/dbraw/zinc/91/70/96/571917096.db2.gz JSGSZHFARUZJRS-UHFFFAOYSA-N 0 0 169.224 0.978 10 0 ACAERN C[C@H](CO)[C@H](C)NC(=O)C(F)F 235459937 571917113 /nfs/dbraw/zinc/91/71/13/571917113.db2.gz YJGCFBDLBFDGOU-UHNVWZDZSA-N 0 0 181.182 0.385 10 0 ACAERN CC(C)C[C@@H]([NH2+]CCN)C(=O)[O-] 36458942 571917123 /nfs/dbraw/zinc/91/71/23/571917123.db2.gz YEKLXHMLTANZMF-SSDOTTSWSA-N 0 0 174.244 0.034 10 0 ACAERN COc1ccc(NC(=O)CNO)cc1 39253965 571917188 /nfs/dbraw/zinc/91/71/88/571917188.db2.gz GOVRHJLLTSUCOF-UHFFFAOYSA-N 0 0 196.206 0.613 10 0 ACAERN C[C@H]1C[C@@H](CO)O1 39251950 571917197 /nfs/dbraw/zinc/91/71/97/571917197.db2.gz DNWUWIWZCXMQQF-WHFBIAKZSA-N 0 0 102.133 0.156 10 0 ACAERN NC(=O)c1cnn(-c2ccccn2)c1 39260542 571917200 /nfs/dbraw/zinc/91/72/00/571917200.db2.gz QVGXRFZGRDFKDS-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN C[C@H]([C@@H]1CCCO1)N1CC(=O)CC1=O 86475524 573459402 /nfs/dbraw/zinc/45/94/02/573459402.db2.gz IEYHQTAKNJKXBD-APPZFPTMSA-N 0 0 197.234 0.355 10 0 ACAERN CCCCNc1nnc(C)nn1 39270390 571919900 /nfs/dbraw/zinc/91/99/00/571919900.db2.gz BXWNNBXIVRFTCG-UHFFFAOYSA-N 0 0 167.216 0.787 10 0 ACAERN COc1n[nH]c(=O)n2cccc12 39277276 571919905 /nfs/dbraw/zinc/91/99/05/571919905.db2.gz ASUIWBYJPKRLDK-UHFFFAOYSA-N 0 0 165.152 0.444 10 0 ACAERN CC[C@H](O)C[C@@H](C)CO 39270347 571919907 /nfs/dbraw/zinc/91/99/07/571919907.db2.gz PIGIJFKGLQGMPY-RQJHMYQMSA-N 0 0 132.203 0.776 10 0 ACAERN C[C@H]1CCCO[C@@H]1O 39274535 571919930 /nfs/dbraw/zinc/91/99/30/571919930.db2.gz JWGPMVVASPXRLV-WDSKDSINSA-N 0 0 116.160 0.751 10 0 ACAERN O=C1CC(=O)N(C[C@H]2CCCOC2)C1 86475689 573459408 /nfs/dbraw/zinc/45/94/08/573459408.db2.gz PNBAGEXSUMFINZ-MRVPVSSYSA-N 0 0 197.234 0.214 10 0 ACAERN CO[C@@H]1C=C[C@H]2CC(=O)NC[C@@H]2C1 238403646 573459410 /nfs/dbraw/zinc/45/94/10/573459410.db2.gz DTEOTMAOYCFQIC-XHNCKOQMSA-N 0 0 181.235 0.714 10 0 ACAERN COC(=O)CCc1nn(C)cc1C 259612234 573459419 /nfs/dbraw/zinc/45/94/19/573459419.db2.gz DYHZGXDQTJJHBX-UHFFFAOYSA-N 0 0 182.223 0.834 10 0 ACAERN CC(C)=CC(=O)NCc1c[nH]nc1N 86483264 573459420 /nfs/dbraw/zinc/45/94/20/573459420.db2.gz IPEXGYUPMBDDTE-UHFFFAOYSA-N 0 0 194.238 0.574 10 0 ACAERN CONCc1cn(C(C)(C)C)nn1 234742271 571922602 /nfs/dbraw/zinc/92/26/02/571922602.db2.gz XFMCNHRNEYDCKG-UHFFFAOYSA-N 0 0 184.243 0.684 10 0 ACAERN CC[C@H](C(=O)[O-])[N@H+](CC)CCN 300780907 571922613 /nfs/dbraw/zinc/92/26/13/571922613.db2.gz UXXWXMIIHNGFIC-SSDOTTSWSA-N 0 0 174.244 0.130 10 0 ACAERN CCOC(=O)Cc1cnsn1 39336130 571922616 /nfs/dbraw/zinc/92/26/16/571922616.db2.gz KBUDYPMEWMBSHC-UHFFFAOYSA-N 0 0 172.209 0.644 10 0 ACAERN CC(=O)[C@]1(Cl)C[C@@H](C)OC1=O 39318940 571922623 /nfs/dbraw/zinc/92/26/23/571922623.db2.gz BNBZNJBAUQNLTR-CLZZGJSISA-N 0 0 176.599 0.888 10 0 ACAERN CC(C)(CCO)n1cnc(N)c1 142671752 573459425 /nfs/dbraw/zinc/45/94/25/573459425.db2.gz UEVIMWPYHRXUGH-UHFFFAOYSA-N 0 0 169.228 0.583 10 0 ACAERN CSC1=NC(=O)C(C)(C)N1 39377813 571923322 /nfs/dbraw/zinc/92/33/22/571923322.db2.gz SSUZHACRPBYYSF-UHFFFAOYSA-N 0 0 158.226 0.614 10 0 ACAERN COC(=O)[C@@H]1[C@@H](CO)C1(C)C 39377556 571923828 /nfs/dbraw/zinc/92/38/28/571923828.db2.gz DFJHWVYCBLACJY-RITPCOANSA-N 0 0 158.197 0.424 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Nc1nnc(N)s1 86476885 573459448 /nfs/dbraw/zinc/45/94/48/573459448.db2.gz JYOCOGHXNXRAMR-IMJSIDKUSA-N 0 0 198.251 0.715 10 0 ACAERN CC(C)[C@@H](C)N1CC(=O)CC1=O 86475493 573459464 /nfs/dbraw/zinc/45/94/64/573459464.db2.gz VWHVAOGIVSLQAJ-SSDOTTSWSA-N 0 0 169.224 0.832 10 0 ACAERN O=C1OC[C@@H](CO)N1c1cccnc1 258031895 573459476 /nfs/dbraw/zinc/45/94/76/573459476.db2.gz HLYBRRKHVFDVQI-MRVPVSSYSA-N 0 0 194.190 0.399 10 0 ACAERN COC[C@H](C)N1CCC(=O)CC1=O 86475925 573459480 /nfs/dbraw/zinc/45/94/80/573459480.db2.gz BGZPLVFYESPPKK-ZETCQYMHSA-N 0 0 185.223 0.213 10 0 ACAERN COC[C@H](C)[C@H](O)[C@@H]1COCCO1 687684477 571942552 /nfs/dbraw/zinc/94/25/52/571942552.db2.gz JIGBFVNCYASUNC-CIUDSAMLSA-N 0 0 190.239 0.045 10 0 ACAERN CCOCC[C@H](O)[C@@H]1CCCO1 687684626 571942564 /nfs/dbraw/zinc/94/25/64/571942564.db2.gz NVPJCLPMBHFCKP-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN CCOCC[C@@H](O)c1c[nH]nc1N 687684866 571942568 /nfs/dbraw/zinc/94/25/68/571942568.db2.gz VBRCZXSXRDXJIO-SSDOTTSWSA-N 0 0 185.227 0.452 10 0 ACAERN CN(C)C1OCCCO1 31319396 571942570 /nfs/dbraw/zinc/94/25/70/571942570.db2.gz SSGCBTSVDLLNIP-UHFFFAOYSA-N 0 0 131.175 0.269 10 0 ACAERN CCOCC[C@H](O)[C@@H](O)CC 687685144 571942571 /nfs/dbraw/zinc/94/25/71/571942571.db2.gz ZTQPDPFZHCISOF-YUMQZZPRSA-N 0 0 162.229 0.545 10 0 ACAERN Cc1ccoc1C(=O)c1nnnn1C 687901194 571942575 /nfs/dbraw/zinc/94/25/75/571942575.db2.gz NKIBRVRNNRPSKH-UHFFFAOYSA-N 0 0 192.178 0.343 10 0 ACAERN COC[C@H](C)[C@@H](O)[C@H](C)OC 687685069 571942576 /nfs/dbraw/zinc/94/25/76/571942576.db2.gz XSCRGWRVWDEGKC-BIIVOSGPSA-N 0 0 162.229 0.665 10 0 ACAERN CC[S@@](=O)NCC(C)(C)OC 687813395 571942844 /nfs/dbraw/zinc/94/28/44/571942844.db2.gz DIXLABIPELKKEG-LLVKDONJSA-N 0 0 179.285 0.685 10 0 ACAERN CC[S@](=O)NCc1ccn(C)n1 687813320 571942869 /nfs/dbraw/zinc/94/28/69/571942869.db2.gz XCSARMHXUDZBCS-LBPRGKRZSA-N 0 0 187.268 0.193 10 0 ACAERN CC[N@H+](CCN)[C@H](C)[C@H](C)C(=O)[O-] 300808506 571942872 /nfs/dbraw/zinc/94/28/72/571942872.db2.gz KMNWAIXRGFBIHD-JGVFFNPUSA-N 0 0 188.271 0.376 10 0 ACAERN CC[N@H+](CCN)[C@H](C)[C@@H](C)C(=O)[O-] 300808503 571942885 /nfs/dbraw/zinc/94/28/85/571942885.db2.gz KMNWAIXRGFBIHD-HTQZYQBOSA-N 0 0 188.271 0.376 10 0 ACAERN OCCc1ncc2n1[C@H](CO)CCC2 258381667 573459483 /nfs/dbraw/zinc/45/94/83/573459483.db2.gz TWSKJTDWFQTLMW-VIFPVBQESA-N 0 0 196.250 0.288 10 0 ACAERN CC(C)OCC[C@@H](O)c1cn[nH]n1 687685813 571943253 /nfs/dbraw/zinc/94/32/53/571943253.db2.gz PLCNBKNYDBMAAJ-MRVPVSSYSA-N 0 0 185.227 0.653 10 0 ACAERN CO[C@H]1CC[C@@H]([NH2+]CCC(=O)[O-])C1 234831010 571971271 /nfs/dbraw/zinc/97/12/71/571971271.db2.gz BZKGAHDJDJVDLY-SFYZADRCSA-N 0 0 187.239 0.618 10 0 ACAERN CN(C)C(=O)N1NC1(C)C 32219033 571971276 /nfs/dbraw/zinc/97/12/76/571971276.db2.gz BESJUXKXIQRTEP-UHFFFAOYSA-N 0 0 143.190 0.224 10 0 ACAERN COC(=O)c1cc2nccc(N)n2n1 257817675 573459494 /nfs/dbraw/zinc/45/94/94/573459494.db2.gz DWBKQGHZOWJVEI-UHFFFAOYSA-N 0 0 192.178 0.098 10 0 ACAERN CO[C@H](C1CC1)[C@H](O)c1cn(C)nn1 308592067 573459544 /nfs/dbraw/zinc/45/95/44/573459544.db2.gz WBBWSRYCTQRKPR-RKDXNWHRSA-N 0 0 197.238 0.274 10 0 ACAERN CC(C)c1nnc2n1CC[C@H](CO)C2 258383593 573460504 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/nfs/dbraw/zinc/97/81/26/571978126.db2.gz ZMOJRNYVBRGBDR-CSMHCCOUSA-N 0 0 186.255 0.177 10 0 ACAERN C[C@@H](NC[C@@H]([NH3+])C(=O)[O-])c1ccco1 81122515 571978133 /nfs/dbraw/zinc/97/81/33/571978133.db2.gz ZVICKCWLJKMZGA-RNFRBKRXSA-N 0 0 198.222 0.342 10 0 ACAERN CCC(=O)N(C)CC(N)=S 41167580 571978144 /nfs/dbraw/zinc/97/81/44/571978144.db2.gz QJRJUFYJJFINSO-UHFFFAOYSA-N 0 0 160.242 0.141 10 0 ACAERN CCCCC[NH2+]C[C@@H](N)C(=O)[O-] 81122106 571978146 /nfs/dbraw/zinc/97/81/46/571978146.db2.gz CUSGJGDEHBVOAH-SSDOTTSWSA-N 0 0 174.244 0.178 10 0 ACAERN C[C@](O)(CNN)c1cccs1 41168557 571978166 /nfs/dbraw/zinc/97/81/66/571978166.db2.gz GPUANHLLXWYTRT-ZETCQYMHSA-N 0 0 172.253 0.419 10 0 ACAERN CCOCC(=O)c1cnnn1CC 300834813 571978167 /nfs/dbraw/zinc/97/81/67/571978167.db2.gz IUXBSQORWUJVDK-UHFFFAOYSA-N 0 0 183.211 0.517 10 0 ACAERN CC(C)[C@H]1N[C@H]2CCCN2C1=O 196429740 571978175 /nfs/dbraw/zinc/97/81/75/571978175.db2.gz SNBQFPOZZCSWPT-HTQZYQBOSA-N 0 0 168.240 0.563 10 0 ACAERN C[C@@H]1CCC[C@H]1[NH2+]C[C@H](N)C(=O)[O-] 81124290 571978180 /nfs/dbraw/zinc/97/81/80/571978180.db2.gz ZMOJRNYVBRGBDR-GJMOJQLCSA-N 0 0 186.255 0.177 10 0 ACAERN CC(C)NC(=O)CCCO 41167034 571978189 /nfs/dbraw/zinc/97/81/89/571978189.db2.gz FYQIYOWNTFUISO-UHFFFAOYSA-N 0 0 145.202 0.284 10 0 ACAERN CC(=O)[C@@H](CCO)C[C@H](C)O 235543728 571978192 /nfs/dbraw/zinc/97/81/92/571978192.db2.gz HGZOZQOCFBWNQO-XPUUQOCRSA-N 0 0 160.213 0.345 10 0 ACAERN O=c1cc(C[C@@H]2CCC[NH2+]C2)o[n-]1 107282978 573472024 /nfs/dbraw/zinc/47/20/24/573472024.db2.gz VVIFDVKIGDLPOY-ZETCQYMHSA-N 0 0 182.223 0.510 10 0 ACAERN CCOCC(=O)[C@H]1CCCO1 86521848 573472049 /nfs/dbraw/zinc/47/20/49/573472049.db2.gz ZYAJEVVMIFSQGQ-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN Cc1nc(N2CC[C@@H](O)C2)c[nH]1 39133033 571997563 /nfs/dbraw/zinc/99/75/63/571997563.db2.gz XEJZPBIMMPEFTO-SSDOTTSWSA-N 0 0 167.212 0.289 10 0 ACAERN C[C@@H]1C[C@](O)([C@@H]2CCOC2)CO1 401850950 571997572 /nfs/dbraw/zinc/99/75/72/571997572.db2.gz 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/nfs/dbraw/zinc/47/78/32/573477832.db2.gz SMRTWRSNOOMZTN-MRVPVSSYSA-N 0 0 198.266 0.510 10 0 ACAERN CC(=O)CC[C@H]1CO[C@@H](C)C1=O 238414225 573477842 /nfs/dbraw/zinc/47/78/42/573477842.db2.gz KJYCGBLPQMIRKL-YUMQZZPRSA-N 0 0 170.208 0.960 10 0 ACAERN C[C@@H]1OC[C@@H](C(C)(C)CO)O1 238413604 573477858 /nfs/dbraw/zinc/47/78/58/573477858.db2.gz MKCDAOPAFOPNDH-RQJHMYQMSA-N 0 0 160.213 0.766 10 0 ACAERN COCCCC[C@@H](O)C(=O)OC 686323043 571988512 /nfs/dbraw/zinc/98/85/12/571988512.db2.gz HTITYXBIELZGLW-SSDOTTSWSA-N 0 0 176.212 0.337 10 0 ACAERN COc1cnn(C)c1C(=O)CCCO 234906543 571988545 /nfs/dbraw/zinc/98/85/45/571988545.db2.gz FXAZRHIJPZCMEX-UHFFFAOYSA-N 0 0 198.222 0.384 10 0 ACAERN COc1nccnc1C(=O)CCCO 234904252 571988550 /nfs/dbraw/zinc/98/85/50/571988550.db2.gz BQINXXLMPRCIEO-UHFFFAOYSA-N 0 0 196.206 0.440 10 0 ACAERN CSc1ncnc2[nH]c(=O)[nH]c12 13543092 571988553 /nfs/dbraw/zinc/98/85/53/571988553.db2.gz VJKDXUONBCRZAO-UHFFFAOYSA-N 0 0 182.208 0.368 10 0 ACAERN C[NH2+]C[C@H](C)O[C@H](C)C(=O)[O-] 300210176 571988559 /nfs/dbraw/zinc/98/85/59/571988559.db2.gz JNTDZJMTYXACTC-NTSWFWBYSA-N 0 0 161.201 0.084 10 0 ACAERN COCCCC[C@H](O)C(=O)OC 686323044 571988583 /nfs/dbraw/zinc/98/85/83/571988583.db2.gz HTITYXBIELZGLW-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN CCn1nncc1[C@@H](O)[C@@](C)(O)CC 300857355 571988622 /nfs/dbraw/zinc/98/86/22/571988622.db2.gz LTOKWLDOOGLHKM-BDAKNGLRSA-N 0 0 199.254 0.492 10 0 ACAERN CCCCNc1n[nH+][n-]c2ncnc1-2 196176001 571988627 /nfs/dbraw/zinc/98/86/27/571988627.db2.gz TWEBMCREODBWDP-UHFFFAOYSA-N 0 0 192.226 0.960 10 0 ACAERN COCCN(C)Cc1ccnc(N)n1 308585393 573477870 /nfs/dbraw/zinc/47/78/70/573477870.db2.gz LYXSDTIUKMUWLQ-UHFFFAOYSA-N 0 0 196.254 0.137 10 0 ACAERN OC[C@H]1SCC(=C(F)F)[C@H]1O 196173066 571989147 /nfs/dbraw/zinc/98/91/47/571989147.db2.gz MHWHOUZJITWABR-RFZPGFLSSA-N 0 0 182.191 0.606 10 0 ACAERN Cc1c2ccc(=O)[nH]c2cc[n+]1[O-] 13731291 571989206 /nfs/dbraw/zinc/98/92/06/571989206.db2.gz 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/nfs/dbraw/zinc/99/13/01/571991301.db2.gz WAXXHZUOARRNDY-CBAPKCEASA-N 0 0 167.208 0.804 10 0 ACAERN C[C@@H]1NC(=O)[C@@H](C)N1C 39120596 571997514 /nfs/dbraw/zinc/99/75/14/571997514.db2.gz KFIWMMDEPDZDHH-RFZPGFLSSA-N 0 0 128.175 0.623 10 0 ACAERN CN1C(=S)CCNC1=S 39124568 571997524 /nfs/dbraw/zinc/99/75/24/571997524.db2.gz JOCUIUIXMGTMIQ-UHFFFAOYSA-N 0 0 160.267 0.524 10 0 ACAERN CC(C)NN1C=CC(=O)C1N 39118196 571997525 /nfs/dbraw/zinc/99/75/25/571997525.db2.gz VUEUCWNYDAFAOT-UHFFFAOYSA-N 0 0 155.201 0.728 10 0 ACAERN Cc1nn(C)cc1NS(C)(=O)=O 14248782 572002535 /nfs/dbraw/zinc/00/25/35/572002535.db2.gz LNMBKFPCGDSQID-UHFFFAOYSA-N 0 0 189.240 0.100 10 0 ACAERN Cc1cc(-c2nnnn2C)ccc1N 42014878 572002564 /nfs/dbraw/zinc/00/25/64/572002564.db2.gz UQUYTWNSILVWME-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[N@@H+]1CC[C@@H](O)[C@@H](CC(=O)[O-])CC1 76632255 572002574 /nfs/dbraw/zinc/00/25/74/572002574.db2.gz IXEUDGRJINBAKU-HTQZYQBOSA-N 0 0 187.239 0.164 10 0 ACAERN C[NH2+][C@](CSC)(C(=O)[O-])C1CC1 68942884 572002601 /nfs/dbraw/zinc/00/26/01/572002601.db2.gz GVKDNXXMHOAZCU-QMMMGPOBSA-N 0 0 189.280 0.802 10 0 ACAERN [NH3+][C@@](COCC1CC1)(C(=O)[O-])C1CC1 68943630 572002629 /nfs/dbraw/zinc/00/26/29/572002629.db2.gz XBHRCMNEDDHSKK-SNVBAGLBSA-N 0 0 199.250 0.605 10 0 ACAERN C=CC[C@H](C)[NH2+]C[C@](C)(O)C(=O)[O-] 122208999 572002652 /nfs/dbraw/zinc/00/26/52/572002652.db2.gz GZQBEWIWBAZWEZ-CBAPKCEASA-N 0 0 187.239 0.376 10 0 ACAERN CC[C@@H]1C(=O)N[C@H]1OC 207099830 572002683 /nfs/dbraw/zinc/00/26/83/572002683.db2.gz USNMGANUCAXOAI-XINAWCOVSA-N 0 0 129.159 0.115 10 0 ACAERN COC(=O)[C@@H](ON)c1cccc(F)c1 257818456 573479111 /nfs/dbraw/zinc/47/91/11/573479111.db2.gz CQAWRNQSDSTEQY-QMMMGPOBSA-N 0 0 199.181 0.930 10 0 ACAERN C[C@]([NH3+])(Cc1cccnc1)C(=O)[O-] 39236311 572000287 /nfs/dbraw/zinc/00/02/87/572000287.db2.gz VDWOLGJJDKZKMF-VIFPVBQESA-N 0 0 180.207 0.426 10 0 ACAERN CC1=Nc2cnc(N)nc2N[C@H]1C 39114067 572000294 /nfs/dbraw/zinc/00/02/94/572000294.db2.gz QOHFGVVHPUHMPI-YFKPBYRVSA-N 0 0 177.211 0.007 10 0 ACAERN CP(C)(=O)COCCCO 238413254 573479145 /nfs/dbraw/zinc/47/91/45/573479145.db2.gz COWSBOIBCHKCJJ-UHFFFAOYSA-N 0 0 166.157 0.966 10 0 ACAERN CN1CCN[C@@H](C2=CCCC2)C1=O 39114206 572000316 /nfs/dbraw/zinc/00/03/16/572000316.db2.gz VIIWKCGTOSRCAF-VIFPVBQESA-N 0 0 180.251 0.527 10 0 ACAERN Cc1ccn2[nH]c(=O)cc2n1 39243870 572000327 /nfs/dbraw/zinc/00/03/27/572000327.db2.gz MPHXRPPEGGOUAX-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN CNC(=S)N1CCc2cccnc21 39213576 572000340 /nfs/dbraw/zinc/00/03/40/572000340.db2.gz VQAKKRCBJUPPFZ-UHFFFAOYSA-N 0 0 193.275 0.948 10 0 ACAERN CCO[C@@H]1OCCC[C@@H]1O 39204178 572000342 /nfs/dbraw/zinc/00/03/42/572000342.db2.gz ZFYFFMGCWSWSDR-NKWVEPMBSA-N 0 0 146.186 0.520 10 0 ACAERN CN[C@](COC)(C(=O)OC)C1CC1 68943771 572000619 /nfs/dbraw/zinc/00/06/19/572000619.db2.gz MEYFXSGXVSPQQB-VIFPVBQESA-N 0 0 187.239 0.174 10 0 ACAERN CCOC1N=NC(=O)S1 39140492 572000673 /nfs/dbraw/zinc/00/06/73/572000673.db2.gz OOEHOVUPRNYWTL-UHFFFAOYSA-N 0 0 146.171 0.642 10 0 ACAERN COC(=O)[C@@H](OC)N1CCCC1 33966115 572000710 /nfs/dbraw/zinc/00/07/10/572000710.db2.gz GLMBUNMSMKUDLO-SSDOTTSWSA-N 0 0 173.212 0.228 10 0 ACAERN CN(CCCO)CC(=O)c1ccco1 300878736 572000946 /nfs/dbraw/zinc/00/09/46/572000946.db2.gz YTWCZOVXDJMVCB-UHFFFAOYSA-N 0 0 197.234 0.777 10 0 ACAERN C[C@@H]1C[C@](O)(c2nccn2C)CO1 401917308 572000948 /nfs/dbraw/zinc/00/09/48/572000948.db2.gz XYIWXKFRHZOTRH-VXNVDRBHSA-N 0 0 182.223 0.417 10 0 ACAERN COC[C@]([NH2+]C1CC1)(C(=O)[O-])C1CC1 68943762 572000976 /nfs/dbraw/zinc/00/09/76/572000976.db2.gz LMELOTZIGMGAPA-SNVBAGLBSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@H](NS(C)(=O)=O)C(C)(C)C 14221656 572000980 /nfs/dbraw/zinc/00/09/80/572000980.db2.gz NPGJVNNJQYXTJH-LURJTMIESA-N 0 0 179.285 0.970 10 0 ACAERN CC(C)OC[C@]([NH3+])(C(=O)[O-])C1CC1 68943523 572000989 /nfs/dbraw/zinc/00/09/89/572000989.db2.gz WESDPMAOHLBXQV-SECBINFHSA-N 0 0 187.239 0.604 10 0 ACAERN COC(=O)C(=O)NC[C@H]1CC1(C)C 234507418 572001022 /nfs/dbraw/zinc/00/10/22/572001022.db2.gz HKPZVQLUKBXEHU-ZCFIWIBFSA-N 0 0 185.223 0.322 10 0 ACAERN C[C@H]1C[C@@](O)(c2nccn2C)CO1 401917306 572001062 /nfs/dbraw/zinc/00/10/62/572001062.db2.gz XYIWXKFRHZOTRH-CBAPKCEASA-N 0 0 182.223 0.417 10 0 ACAERN O=C1[C@H](/C=C\CCO)[C@@H]2CCCCN12 308596146 573479171 /nfs/dbraw/zinc/47/91/71/573479171.db2.gz RXBALDOVIYKKRW-WYCCQELTSA-N 0 0 195.262 0.936 10 0 ACAERN C[C@@H]1C[C@H]([NH2+][C@H](C)c2nnn[n-]2)CO1 401926663 572002519 /nfs/dbraw/zinc/00/25/19/572002519.db2.gz SAHNTFBUHNSINH-QYNIQEEDSA-N 0 0 197.242 0.028 10 0 ACAERN CC[NH2+][C@@](COC)(C(=O)[O-])C1CC1 68943699 572002520 /nfs/dbraw/zinc/00/25/20/572002520.db2.gz TWORIFZKKBJTPT-SECBINFHSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@@](F)(C[C@H]1CC[NH2+]C1)C(=O)[O-] 257819527 573481527 /nfs/dbraw/zinc/48/15/27/573481527.db2.gz FIBWEVGJCYHTRN-HTRCEHHLSA-N 0 0 175.203 0.799 10 0 ACAERN CC(=O)Cc1cc(C)nc(=O)[nH]1 107289772 573481533 /nfs/dbraw/zinc/48/15/33/573481533.db2.gz MVHRNANSRWKIAA-UHFFFAOYSA-N 0 0 166.180 0.622 10 0 ACAERN OCCc1n[nH]c2c1CCCC2 107291114 573481553 /nfs/dbraw/zinc/48/15/53/573481553.db2.gz UDSWCSIUXUJJPA-UHFFFAOYSA-N 0 0 166.224 0.823 10 0 ACAERN CCC(=O)Cc1cc(N)ncn1 107286393 573481563 /nfs/dbraw/zinc/48/15/63/573481563.db2.gz NKSSGEPMVNRWAY-UHFFFAOYSA-N 0 0 165.196 0.580 10 0 ACAERN CC(=O)CO[C@@]1(C)CO[C@@H](C)O1 238414632 573481612 /nfs/dbraw/zinc/48/16/12/573481612.db2.gz BTILYNMEIMDOHM-HTQZYQBOSA-N 0 0 174.196 0.701 10 0 ACAERN O=C1OCCN1CC[C@H]1CCC[C@@H]1O 86547643 573481616 /nfs/dbraw/zinc/48/16/16/573481616.db2.gz SJXRTPZBTNWZGM-BDAKNGLRSA-N 0 0 199.250 0.990 10 0 ACAERN CO[C@H](C(C)C)[C@@H](O)c1cnn(C)n1 308595302 573481661 /nfs/dbraw/zinc/48/16/61/573481661.db2.gz YJLGWVSYESJSKA-DTWKUNHWSA-N 0 0 199.254 0.520 10 0 ACAERN Cc1c([C@H](O)[C@H]2CCOC2)cnn1C 86552558 573481666 /nfs/dbraw/zinc/48/16/66/573481666.db2.gz WKNSEOHZZBFHLM-WCBMZHEXSA-N 0 0 196.250 0.798 10 0 ACAERN C[C@H]1[C@@H](O)C[C@@H]2CC(=O)OC[C@H]21 14557988 572006636 /nfs/dbraw/zinc/00/66/36/572006636.db2.gz 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/nfs/dbraw/zinc/00/67/44/572006744.db2.gz DTXZGZDPESODES-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN O[C@H](COC[C@@H]1CCCO1)C1CC1 68910829 572006748 /nfs/dbraw/zinc/00/67/48/572006748.db2.gz YAAHATKHJYQVDS-VHSXEESVSA-N 0 0 186.251 0.953 10 0 ACAERN O=C1C=C(c2ccccc2)C(O)O1 14503988 572006761 /nfs/dbraw/zinc/00/67/61/572006761.db2.gz XXWIUGNNANJILR-JTQLQIEISA-N 0 0 176.171 0.945 10 0 ACAERN O[C@@H](COC1CCOCC1)C1CC1 68911266 572006766 /nfs/dbraw/zinc/00/67/66/572006766.db2.gz DOCUFDQUJQLTFX-JTQLQIEISA-N 0 0 186.251 0.953 10 0 ACAERN COC[C@H](C)C(=O)c1cnn(C)c1N 687698244 572006770 /nfs/dbraw/zinc/00/67/70/572006770.db2.gz JWORZCLMFSPCBV-LURJTMIESA-N 0 0 197.238 0.468 10 0 ACAERN COC(=O)/C(C)=C/CNCC(F)F 234508598 572008540 /nfs/dbraw/zinc/00/85/40/572008540.db2.gz XPRXWTMCZOAPAL-ZZXKWVIFSA-N 0 0 193.193 0.960 10 0 ACAERN COCCOC[C@H](O)c1cnccn1 234961105 572008551 /nfs/dbraw/zinc/00/85/51/572008551.db2.gz AVIIWTSGRDXVCP-VIFPVBQESA-N 0 0 198.222 0.173 10 0 ACAERN C[PH]1(OCCO)OCCO1 238415778 573481683 /nfs/dbraw/zinc/48/16/83/573481683.db2.gz IMWBRRMNPUQGNI-UHFFFAOYSA-N 0 0 168.129 0.167 10 0 ACAERN COc1cccoc1=O 14507692 572008554 /nfs/dbraw/zinc/00/85/54/572008554.db2.gz ZOMRQKDCQLXWLC-UHFFFAOYSA-N 0 0 126.111 0.648 10 0 ACAERN CO[C@@H]1COCC[C@H]1NOC(C)C 393447729 572008606 /nfs/dbraw/zinc/00/86/06/572008606.db2.gz RUQSVFVTVSGTOT-RKDXNWHRSA-N 0 0 189.255 0.720 10 0 ACAERN CC[C@@H](O)C(=O)CCOCCOC 687697873 572008609 /nfs/dbraw/zinc/00/86/09/572008609.db2.gz NKUXRKYQHPGUEZ-MRVPVSSYSA-N 0 0 190.239 0.380 10 0 ACAERN C[C@@H]1CC(O)=C2C(=O)OC[C@H]21 238414905 573481707 /nfs/dbraw/zinc/48/17/07/573481707.db2.gz PVYDUYMJGJASKU-ZDLURKLDSA-N 0 0 154.165 0.385 10 0 ACAERN OC[C@@H](O)Cn1cc(C2CCC2)cn1 402014876 572008924 /nfs/dbraw/zinc/00/89/24/572008924.db2.gz MDLKDDHKCVZDIT-JTQLQIEISA-N 0 0 196.250 0.504 10 0 ACAERN CC[C@@H](C)O[C@@H]1C[NH2+][C@H](C(=O)[O-])C1 71340674 572008931 /nfs/dbraw/zinc/00/89/31/572008931.db2.gz KBUXPVYGPIRJDO-CSMHCCOUSA-N 0 0 187.239 0.617 10 0 ACAERN C=CC(=O)N1CC[C@@H](c2ncc[nH]2)C1 404428626 572008939 /nfs/dbraw/zinc/00/89/39/572008939.db2.gz JZSJYTFLMFDXLS-MRVPVSSYSA-N 0 0 191.234 0.912 10 0 ACAERN Cc1noc(CCO)c1C 107290451 573481740 /nfs/dbraw/zinc/48/17/40/573481740.db2.gz ZLAXMPRYWLHOHH-UHFFFAOYSA-N 0 0 141.170 0.826 10 0 ACAERN CCCC[C@@H](N)C(=O)c1cn(C)nn1 308596820 573481748 /nfs/dbraw/zinc/48/17/48/573481748.db2.gz ZDBPFZJLMGYAFA-SSDOTTSWSA-N 0 0 196.254 0.515 10 0 ACAERN CC[C@@H](C)[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 68949641 572014656 /nfs/dbraw/zinc/01/46/56/572014656.db2.gz XRIJTMBYPFYDRC-CSMHCCOUSA-N 0 0 171.240 0.953 10 0 ACAERN CC[C@H](NN)c1cc(OC)n(C)n1 300885674 572014695 /nfs/dbraw/zinc/01/46/95/572014695.db2.gz AUFDYXVPAFJJGU-LURJTMIESA-N 0 0 184.243 0.343 10 0 ACAERN C[C@H](C(=O)C(C)(C)O)C(C)(C)O 238414914 573481754 /nfs/dbraw/zinc/48/17/54/573481754.db2.gz LVDNWLLLVVEACW-ZCFIWIBFSA-N 0 0 174.240 0.733 10 0 ACAERN CCc1nnc([C@H]2COCCN2)s1 257819289 573481764 /nfs/dbraw/zinc/48/17/64/573481764.db2.gz CVZVRFFLYZWCPP-ZCFIWIBFSA-N 0 0 199.279 0.761 10 0 ACAERN C[C@H](C(=O)C1CC1)[S@](C)=O 238415078 573481775 /nfs/dbraw/zinc/48/17/75/573481775.db2.gz CJPYAIXYVYRCSD-FWOIEVBISA-N 0 0 160.238 0.733 10 0 ACAERN CCC(=O)NCCCc1ncc[nH]1 82058383 572015309 /nfs/dbraw/zinc/01/53/09/572015309.db2.gz SOIZQQCLMBBSHX-UHFFFAOYSA-N 0 0 181.239 0.869 10 0 ACAERN CSC[C@@H](C)C[NH2+]CC(=O)[O-] 69011311 572015312 /nfs/dbraw/zinc/01/53/12/572015312.db2.gz JUOWYGDYQLUAFQ-LURJTMIESA-N 0 0 177.269 0.660 10 0 ACAERN NO[C@@H]1CCCN(C(=O)C2CCC2)C1 219661963 572015314 /nfs/dbraw/zinc/01/53/14/572015314.db2.gz PJUMZFDVDINXNU-SECBINFHSA-N 0 0 198.266 0.668 10 0 ACAERN CCCNC(=O)N(C)CC(=O)OC 35164222 572015343 /nfs/dbraw/zinc/01/53/43/572015343.db2.gz MXWRSECUEYFVPB-UHFFFAOYSA-N 0 0 188.227 0.211 10 0 ACAERN COC(=O)[C@@H](C(=O)NC1CC1)C(C)C 258675628 573485080 /nfs/dbraw/zinc/48/50/80/573485080.db2.gz HYYVDBKYRXHKNX-MRVPVSSYSA-N 0 0 199.250 0.710 10 0 ACAERN O=C1NNC[C@@H](c2ccc(O)cc2)O1 257818887 573485105 /nfs/dbraw/zinc/48/51/05/573485105.db2.gz FFFJDCJPCAXYED-QMMMGPOBSA-N 0 0 194.190 0.678 10 0 ACAERN COC(=O)c1cc2c(nc(C)n2C)[nH]1 259471144 573485139 /nfs/dbraw/zinc/48/51/39/573485139.db2.gz BOIDPCJMIGWGCP-UHFFFAOYSA-N 0 0 193.206 0.996 10 0 ACAERN CN(C)C(=O)NCC(C)(C)CO 82255562 572017323 /nfs/dbraw/zinc/01/73/23/572017323.db2.gz AESIIOBTAAVWCX-UHFFFAOYSA-N 0 0 174.244 0.276 10 0 ACAERN CC[C@H](O)C(=O)C(F)F 687699017 572017325 /nfs/dbraw/zinc/01/73/25/572017325.db2.gz KWUPAHSJYAMRJW-VKHMYHEASA-N 0 0 138.113 0.592 10 0 ACAERN CCc1ccc(C(=O)NC[C@H](C)O)o1 35233577 572018435 /nfs/dbraw/zinc/01/84/35/572018435.db2.gz CVUWKFQLCQVAMJ-ZETCQYMHSA-N 0 0 197.234 0.953 10 0 ACAERN CCN(C)C(=O)NC[C@H](C)CO 82368014 572018450 /nfs/dbraw/zinc/01/84/50/572018450.db2.gz XZJFTTALKKRYQC-ZETCQYMHSA-N 0 0 174.244 0.276 10 0 ACAERN COC(=O)[C@H](C)NCCSC 69000635 572018453 /nfs/dbraw/zinc/01/84/53/572018453.db2.gz JMFXQHMMOCLAIE-LURJTMIESA-N 0 0 177.269 0.501 10 0 ACAERN C[C@H](CC(=O)[O-])[N@H+](C)[C@@H]1CCOC1 82250132 572018454 /nfs/dbraw/zinc/01/84/54/572018454.db2.gz CNAHFTKHCMVLIO-HTQZYQBOSA-N 0 0 187.239 0.570 10 0 ACAERN NC(=O)c1cccnc1SCCO 35232606 572018490 /nfs/dbraw/zinc/01/84/90/572018490.db2.gz NRRUCYWNRKUKMD-UHFFFAOYSA-N 0 0 198.247 0.265 10 0 ACAERN CCOC(=O)NCC1(CO)CCC1 82276722 572018502 /nfs/dbraw/zinc/01/85/02/572018502.db2.gz JTRSQDNKUVZJSD-UHFFFAOYSA-N 0 0 187.239 0.895 10 0 ACAERN CCC[C@H](O)OC(=O)[C@@H](O)CC 114267332 572018513 /nfs/dbraw/zinc/01/85/13/572018513.db2.gz FFIYQYJXMYUWBL-NKWVEPMBSA-N 0 0 176.212 0.419 10 0 ACAERN CCCNC(=O)N1CCC[C@H]1C(N)=O 82358347 572018527 /nfs/dbraw/zinc/01/85/27/572018527.db2.gz YVZLSXYIAUNEHO-ZETCQYMHSA-N 0 0 199.254 0.056 10 0 ACAERN CCOCCCNc1cncc(N)n1 82285565 572018557 /nfs/dbraw/zinc/01/85/57/572018557.db2.gz JLWFWRFQATUVLN-UHFFFAOYSA-N 0 0 196.254 0.897 10 0 ACAERN CCN(C)C(=O)NC[C@@H](C)CO 82368012 572018569 /nfs/dbraw/zinc/01/85/69/572018569.db2.gz XZJFTTALKKRYQC-SSDOTTSWSA-N 0 0 174.244 0.276 10 0 ACAERN CCCNCC(=O)O[C@H]1CCOC1 82454737 572021501 /nfs/dbraw/zinc/02/15/01/572021501.db2.gz WOZNKSGNWCCMFH-QMMMGPOBSA-N 0 0 187.239 0.318 10 0 ACAERN CCC[C@@H](CN1CCNC1=O)OC 393463988 572022701 /nfs/dbraw/zinc/02/27/01/572022701.db2.gz MYQHDDKPRQVNAJ-QMMMGPOBSA-N 0 0 186.255 0.827 10 0 ACAERN COCCC(=O)[C@@H](O)C(C)C 687699238 572022712 /nfs/dbraw/zinc/02/27/12/572022712.db2.gz DYAGNYWNAVFRQT-QMMMGPOBSA-N 0 0 160.213 0.609 10 0 ACAERN COCC[C@@H](O)c1c[nH]nc1N 687774303 572022726 /nfs/dbraw/zinc/02/27/26/572022726.db2.gz ROEDSVKGBZDMFZ-ZCFIWIBFSA-N 0 0 171.200 0.062 10 0 ACAERN CC[C@H](O)[C@H]1CC(OC)=CC(=O)O1 14828567 572022732 /nfs/dbraw/zinc/02/27/32/572022732.db2.gz KTLQLHDCMAICKQ-JGVFFNPUSA-N 0 0 186.207 0.603 10 0 ACAERN C[C@H](O)C(=O)C(F)F 687699055 572022738 /nfs/dbraw/zinc/02/27/38/572022738.db2.gz PSJWUQWQDOLCEQ-REOHCLBHSA-N 0 0 124.086 0.201 10 0 ACAERN C[C@@H]1CCC[C@@](NO)(C(N)=O)C1 238415017 573485175 /nfs/dbraw/zinc/48/51/75/573485175.db2.gz FTZXMYHBYPTPNW-SVRRBLITSA-N 0 0 172.228 0.399 10 0 ACAERN CCc1c[nH]c([C@@H]([NH3+])CC(=O)[O-])n1 259106538 573485180 /nfs/dbraw/zinc/48/51/80/573485180.db2.gz OPPUTVIVXBLXDW-LURJTMIESA-N 0 0 183.211 0.447 10 0 ACAERN CCc1nnc2c(N)cc(OC)nn12 258046004 573485197 /nfs/dbraw/zinc/48/51/97/573485197.db2.gz QQPHJLQPHODPSY-UHFFFAOYSA-N 0 0 193.210 0.278 10 0 ACAERN CC[C@@H](C(N)=O)n1ccnc1C[NH2+]C 82382978 572023756 /nfs/dbraw/zinc/02/37/56/572023756.db2.gz ZVTSLPNMIVYGDU-ZETCQYMHSA-N 0 0 196.254 0.039 10 0 ACAERN Cc1occ(C=O)c1S(C)(=O)=O 75482565 572023762 /nfs/dbraw/zinc/02/37/62/572023762.db2.gz AEXPWINYUPXHJE-UHFFFAOYSA-N 0 0 188.204 0.804 10 0 ACAERN CC(=O)c1c2ncnc(N)c2cn1C 75466976 572023766 /nfs/dbraw/zinc/02/37/66/572023766.db2.gz NWRFKWBBRHUUEQ-UHFFFAOYSA-N 0 0 190.206 0.753 10 0 ACAERN C[C@@H]1C[C@@H]([NH2+]C/C=C\C(=O)[O-])CO1 402148903 572023782 /nfs/dbraw/zinc/02/37/82/572023782.db2.gz OEIPGARHUCJMGN-OUZXLXBKSA-N 0 0 185.223 0.394 10 0 ACAERN C[NH+](C)CCc1nc(C[NH3+])cs1 82392527 572023804 /nfs/dbraw/zinc/02/38/04/572023804.db2.gz 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/nfs/dbraw/zinc/11/16/03/572111603.db2.gz GIEQZZDWEAEYPV-NRPADANISA-N 0 0 183.251 0.768 10 0 ACAERN C[C@H](NCc1c[nH]cn1)c1cc[nH]n1 82784164 572111636 /nfs/dbraw/zinc/11/16/36/572111636.db2.gz AEMXPTBGRIAERQ-ZETCQYMHSA-N 0 0 191.238 0.984 10 0 ACAERN CC[S@@](=O)NCc1cnn(C)c1 687784427 572111648 /nfs/dbraw/zinc/11/16/48/572111648.db2.gz TXZSZXHCVIGKDC-GFCCVEGCSA-N 0 0 187.268 0.193 10 0 ACAERN CCCS[C@H](CC[NH3+])C(=O)[O-] 82776139 572111649 /nfs/dbraw/zinc/11/16/49/572111649.db2.gz WRRLETQFOFSRLO-ZCFIWIBFSA-N 0 0 177.269 0.932 10 0 ACAERN CC[C@H](C)S[C@H](C[NH3+])C(=O)[O-] 82776131 572111660 /nfs/dbraw/zinc/11/16/60/572111660.db2.gz AEADYFUKRPQUMT-NTSWFWBYSA-N 0 0 177.269 0.930 10 0 ACAERN CC1(C)[C@@H]2CC[C@@]1(C(N)=O)[C@H](O)C2 34802176 572111690 /nfs/dbraw/zinc/11/16/90/572111690.db2.gz BPXZOEXYQTWEOX-XSSZXYGBSA-N 0 0 183.251 0.659 10 0 ACAERN O=[N+]([O-])/C=C\[C@@H]1CCOC1 204135246 572111737 /nfs/dbraw/zinc/11/17/37/572111737.db2.gz SGBDLWHEMFAWDA-FMGKZTHNSA-N 0 0 143.142 0.813 10 0 ACAERN CC[C@@H](C)S[C@@H](C[NH3+])C(=O)[O-] 82776128 572111748 /nfs/dbraw/zinc/11/17/48/572111748.db2.gz AEADYFUKRPQUMT-RITPCOANSA-N 0 0 177.269 0.930 10 0 ACAERN CC(C)c1nc2n(n1)CC[C@@H](CO)C2 258689126 573493907 /nfs/dbraw/zinc/49/39/07/573493907.db2.gz YAQLGCARHSDQKH-MRVPVSSYSA-N 0 0 195.266 0.956 10 0 ACAERN COc1ccc(C=O)c(CNO)c1 258044321 573493910 /nfs/dbraw/zinc/49/39/10/573493910.db2.gz QIVQWLSMPRUPML-UHFFFAOYSA-N 0 0 181.191 0.987 10 0 ACAERN CN1CCNc2oncc2C1 259474242 573493915 /nfs/dbraw/zinc/49/39/15/573493915.db2.gz WVNXARWEGRXQCQ-UHFFFAOYSA-N 0 0 153.185 0.532 10 0 ACAERN CO[C@@H](C)C1=NC(=O)C(C)C(=O)N1 86574281 573495113 /nfs/dbraw/zinc/49/51/13/573495113.db2.gz IAGIDCVWMDCFHR-YFKPBYRVSA-N 0 0 184.195 0.491 10 0 ACAERN CCCc1cc(N)n[nH]c1=O 258687125 573495150 /nfs/dbraw/zinc/49/51/50/573495150.db2.gz WTQFHWFVFVFVKL-UHFFFAOYSA-N 0 0 153.185 0.717 10 0 ACAERN CO[C@@H](C)C(=O)c1nccn1C 86574710 573495173 /nfs/dbraw/zinc/49/51/73/573495173.db2.gz CLNXTSZWHXGJSG-LURJTMIESA-N 0 0 168.196 0.638 10 0 ACAERN CCOC(=O)[C@@H](CO)NCC(C)C 130236678 573495194 /nfs/dbraw/zinc/49/51/94/573495194.db2.gz TZJUQFRIGKQXPM-MRVPVSSYSA-N 0 0 189.255 0.156 10 0 ACAERN CC(C)(C)N1C[C@H](CO)COC1=O 259476762 573495208 /nfs/dbraw/zinc/49/52/08/573495208.db2.gz YOTWKFFWVGOMLV-SSDOTTSWSA-N 0 0 187.239 0.846 10 0 ACAERN CO[C@@H](C)[C@@H](O)C1CCOCC1 86575204 573495211 /nfs/dbraw/zinc/49/52/11/573495211.db2.gz DXIFPJJUFMVHEO-IONNQARKSA-N 0 0 174.240 0.809 10 0 ACAERN NN[C@@H](N)c1ccccc1 259613084 573495223 /nfs/dbraw/zinc/49/52/23/573495223.db2.gz XNMKSCGMJGFHBB-SSDOTTSWSA-N 0 0 137.186 0.107 10 0 ACAERN CCC[C@@H]1C[C@@H]1NCC(=O)OC 300383765 572149426 /nfs/dbraw/zinc/14/94/26/572149426.db2.gz LUYFTHHRKMCSHH-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN O=C1CCn2cncc2C1 18542394 572161144 /nfs/dbraw/zinc/16/11/44/572161144.db2.gz BHURBYBYVGTCMD-UHFFFAOYSA-N 0 0 136.154 0.398 10 0 ACAERN COC[C@@](C)(O)Cc1ccnc(N)c1 69941765 572161150 /nfs/dbraw/zinc/16/11/50/572161150.db2.gz CBKMWWDTSYCRIA-JTQLQIEISA-N 0 0 196.250 0.604 10 0 ACAERN C[C@@H]1OCC[C@@H]1C[NH2+]CCC(=O)[O-] 300391062 572161153 /nfs/dbraw/zinc/16/11/53/572161153.db2.gz XETYNTZPAFPLMQ-JGVFFNPUSA-N 0 0 187.239 0.476 10 0 ACAERN COCC[C@@H](O)Cc1ccnc(N)c1 69942105 572161164 /nfs/dbraw/zinc/16/11/64/572161164.db2.gz UXLSRUPHIAEHIH-SECBINFHSA-N 0 0 196.250 0.604 10 0 ACAERN Cc1cccc(CCN=NC(N)N)c1 71506197 572161249 /nfs/dbraw/zinc/16/12/49/572161249.db2.gz WUVUXPXRKBSLQN-UHFFFAOYSA-N 0 0 192.266 0.525 10 0 ACAERN C[C@@H]([NH3+])c1cccnc1OCCO 235172493 572181408 /nfs/dbraw/zinc/18/14/08/572181408.db2.gz BHBINIRGTWXENR-SSDOTTSWSA-N 0 0 182.223 0.472 10 0 ACAERN Cc1ccc(-c2nc(N)n[nH]2)cn1 19272648 572181440 /nfs/dbraw/zinc/18/14/40/572181440.db2.gz JTESZHJAQSFWCH-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN c1ccn(CCn2cnnn2)c1 711919663 572187322 /nfs/dbraw/zinc/18/73/22/572187322.db2.gz NYVKGLFZBJTGEL-UHFFFAOYSA-N 0 0 163.184 0.175 10 0 ACAERN C[C@@H](O)c1ncccc1O 35904527 572187330 /nfs/dbraw/zinc/18/73/30/572187330.db2.gz YXIYEKBICGUQRH-RXMQYKEDSA-N 0 0 139.154 0.841 10 0 ACAERN COC(=O)C1=CCCC[C@H]1O 35854898 572187339 /nfs/dbraw/zinc/18/73/39/572187339.db2.gz HWLPTQRYNXLANA-SSDOTTSWSA-N 0 0 156.181 0.631 10 0 ACAERN COC(=O)[C@@]1(NC(C)=O)CC[C@@H]1C 35803460 572187356 /nfs/dbraw/zinc/18/73/56/572187356.db2.gz IPPOJWYYJWXJRB-IMTBSYHQSA-N 0 0 185.223 0.464 10 0 ACAERN C[C@@H]1CC=C[C@@](C)(O)[C@@H]1O 35854858 572187416 /nfs/dbraw/zinc/18/74/16/572187416.db2.gz RWBIPLGQWHLICN-BWZBUEFSSA-N 0 0 142.198 0.694 10 0 ACAERN C[C@H](CSCCC[NH3+])C(=O)[O-] 83051122 572189927 /nfs/dbraw/zinc/18/99/27/572189927.db2.gz OHESSSUPJDEHKG-ZCFIWIBFSA-N 0 0 177.269 0.789 10 0 ACAERN CC[C@H]1N=C([C@@]2(C)CCCO2)NC1=O 234083211 572189943 /nfs/dbraw/zinc/18/99/43/572189943.db2.gz GRUFUZSZEBGCJY-GMSGAONNSA-N 0 0 196.250 0.862 10 0 ACAERN CC[C@H](C)N1CC[C@@H](O)CC1=O 259478486 573495277 /nfs/dbraw/zinc/49/52/77/573495277.db2.gz RDZRVHAAOHFRJS-JGVFFNPUSA-N 0 0 171.240 0.768 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])Cc1cccc(=O)[nH]1 238638578 572343430 /nfs/dbraw/zinc/34/34/30/572343430.db2.gz MZVSXJNTPGMCGR-ZCFIWIBFSA-N 0 0 196.206 0.132 10 0 ACAERN CC[C@@H]1C(=O)NN[C@@]1(C)[C@@H](C)OC 714371545 572343431 /nfs/dbraw/zinc/34/34/31/572343431.db2.gz HFLVXUVOAQBEPO-BHNWBGBOSA-N 0 0 186.255 0.441 10 0 ACAERN CCC(=O)CCN1CCO[C@@H]2C[C@@H]21 308393680 573498256 /nfs/dbraw/zinc/49/82/56/573498256.db2.gz BZNCNKOBMKOVOZ-VHSXEESVSA-N 0 0 183.251 0.829 10 0 ACAERN Nc1cc(NC2CC2)n[nH]1 107305613 573498269 /nfs/dbraw/zinc/49/82/69/573498269.db2.gz NJSVEJCLUUMZBO-UHFFFAOYSA-N 0 0 138.174 0.566 10 0 ACAERN C[C@H]1CCC[C@](O)(C(N)=O)CC1 83434666 573498295 /nfs/dbraw/zinc/49/82/95/573498295.db2.gz IMRJVZUPKAUDEN-IONNQARKSA-N 0 0 171.240 0.803 10 0 ACAERN CCC(=O)N1C[C@H](O)CC1(C)C 259108372 573498328 /nfs/dbraw/zinc/49/83/28/573498328.db2.gz KQPVHFFTHLLXSC-SSDOTTSWSA-N 0 0 171.240 0.768 10 0 ACAERN O=C(OC1COC1)[C@@H]1C[C@@H]1C1CC1 308393035 573498334 /nfs/dbraw/zinc/49/83/34/573498334.db2.gz 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C[C@H](O)[C@H](C)CCS(C)(=O)=O 43658708 572208224 /nfs/dbraw/zinc/20/82/24/572208224.db2.gz YXTIODRJKDHKJO-RQJHMYQMSA-N 0 0 180.269 0.438 10 0 ACAERN COc1ccccc1NCNN 258701693 573499277 /nfs/dbraw/zinc/49/92/77/573499277.db2.gz RJUGURPHTWSLIH-UHFFFAOYSA-N 0 0 167.212 0.528 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]2[NH+]=CN[C@@H]2C1 107306577 573499285 /nfs/dbraw/zinc/49/92/85/573499285.db2.gz OQZBGCSLSXHVHJ-FSDSQADBSA-N 0 0 168.196 0.240 10 0 ACAERN C[C@@H]1NC(=O)c2ccccc2[C@@H]1O 238417403 573499314 /nfs/dbraw/zinc/49/93/14/573499314.db2.gz QOICNTQBMPRGPF-IMTBSYHQSA-N 0 0 177.203 0.852 10 0 ACAERN COC[C@H](O)CNc1ccc(C)cn1 70590135 572240062 /nfs/dbraw/zinc/24/00/62/572240062.db2.gz PXSHAXOLBBWKGK-SECBINFHSA-N 0 0 196.250 0.809 10 0 ACAERN C[C@@H](CO)CN(C)C(=O)c1c[nH]cn1 688719206 573499348 /nfs/dbraw/zinc/49/93/48/573499348.db2.gz GVZAGYGWAVXBPW-SSDOTTSWSA-N 0 0 197.238 0.110 10 0 ACAERN CC[C@@H](CO)CS(C)(=O)=O 258047518 573499352 /nfs/dbraw/zinc/49/93/52/573499352.db2.gz HKFWBMQHONVYDB-LURJTMIESA-N 0 0 166.242 0.050 10 0 ACAERN COC[C@@H](C)OCCCO 60316520 572343321 /nfs/dbraw/zinc/34/33/21/572343321.db2.gz HGVDMFJRVMZHPH-SSDOTTSWSA-N 0 0 148.202 0.420 10 0 ACAERN CCCOC[C@H](O)[C@@H](C)O 224186995 573499394 /nfs/dbraw/zinc/49/93/94/573499394.db2.gz RVZFSKJSVXYOOV-RQJHMYQMSA-N 0 0 148.202 0.155 10 0 ACAERN CCC[NH2+]CSC[C@H]([NH3+])C(=O)[O-] 238214101 572343372 /nfs/dbraw/zinc/34/33/72/572343372.db2.gz YQRIKLISVKMKLB-LURJTMIESA-N 0 0 192.284 0.089 10 0 ACAERN CC[C@@H]1C(=O)NN[C@]1(C)[C@H](C)OC 714371552 572343384 /nfs/dbraw/zinc/34/33/84/572343384.db2.gz HFLVXUVOAQBEPO-LKEWCRSYSA-N 0 0 186.255 0.441 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)N(C)C 307979551 572343408 /nfs/dbraw/zinc/34/34/08/572343408.db2.gz NXVWJODJMQZOPI-NKWVEPMBSA-N 0 0 172.228 0.435 10 0 ACAERN Cc1cnccc1/C=C\C(N)=O 44260540 572379740 /nfs/dbraw/zinc/37/97/40/572379740.db2.gz XQFIKIBGBOTVCZ-IHWYPQMZSA-N 0 0 162.192 0.889 10 0 ACAERN COC(=O)CCCn1cc(C)[nH]c1=O 259479321 573504834 /nfs/dbraw/zinc/50/48/34/573504834.db2.gz ACLWKFNERGMOQV-UHFFFAOYSA-N 0 0 198.222 0.850 10 0 ACAERN OC[C@H]1CCCn2ncnc21 258710344 573504859 /nfs/dbraw/zinc/50/48/59/573504859.db2.gz YPSKDFILAFYWFG-ZCFIWIBFSA-N 0 0 153.185 0.148 10 0 ACAERN COc1ncc(O)cc1C=O 238419924 573505978 /nfs/dbraw/zinc/50/59/78/573505978.db2.gz DJBIGOABNHRDPT-UHFFFAOYSA-N 0 0 153.137 0.608 10 0 ACAERN C[C@H]1C[C@@](C)(C(=O)[O-])CC[NH2+]1 258048672 573505980 /nfs/dbraw/zinc/50/59/80/573505980.db2.gz RDUKTJNCHKWQSQ-XPUUQOCRSA-N 0 0 157.213 0.849 10 0 ACAERN OCCc1cc(O)c2c(c1)OCO2 258050500 573505999 /nfs/dbraw/zinc/50/59/99/573505999.db2.gz KQPXPZKQZKBIOL-UHFFFAOYSA-N 0 0 182.175 0.656 10 0 ACAERN CCO[C@@H](C)CNC(=O)COC 126325454 573506021 /nfs/dbraw/zinc/50/60/21/573506021.db2.gz CLRJJJHGZCCBSG-ZETCQYMHSA-N 0 0 175.228 0.174 10 0 ACAERN Cn1ccc(NCC(C)(C)O)n1 78514272 573506023 /nfs/dbraw/zinc/50/60/23/573506023.db2.gz HTOZTOSNUQMNNX-UHFFFAOYSA-N 0 0 169.228 0.603 10 0 ACAERN CC(C)C[NH2+]C[C@H]1C[C@@H]1C(=O)[O-] 258717882 573506040 /nfs/dbraw/zinc/50/60/40/573506040.db2.gz TWCWDLILGNQZOB-SFYZADRCSA-N 0 0 171.240 0.953 10 0 ACAERN NCc1nc(C[C@H]2CCCOC2)no1 258049179 573506046 /nfs/dbraw/zinc/50/60/46/573506046.db2.gz OXAGBEDKNWJAOK-SSDOTTSWSA-N 0 0 197.238 0.497 10 0 ACAERN NNCNc1ccc2c(c1)OCO2 258707343 573506051 /nfs/dbraw/zinc/50/60/51/573506051.db2.gz SAHIXJWVLSTRMC-UHFFFAOYSA-N 0 0 181.195 0.248 10 0 ACAERN O=C(NCCCF)[C@@H]1[C@H]2CCO[C@H]21 308396090 573506058 /nfs/dbraw/zinc/50/60/58/573506058.db2.gz DOECHUMIRVCQSP-BWZBUEFSSA-N 0 0 187.214 0.497 10 0 ACAERN CO[C@H](C)c1noc([C@H](C)O)n1 86591622 573506060 /nfs/dbraw/zinc/50/60/60/573506060.db2.gz DYVQWYZRYSIKFP-CRCLSJGQSA-N 0 0 172.184 0.830 10 0 ACAERN COC(=O)Cc1csc(=O)[nH]1 75224388 573506068 /nfs/dbraw/zinc/50/60/68/573506068.db2.gz MMTQWMVQNCTPIV-UHFFFAOYSA-N 0 0 173.193 0.152 10 0 ACAERN CC(C)(C[N@@H+]1CC[C@@H](N)C1)C(=O)[O-] 86594908 573506086 /nfs/dbraw/zinc/50/60/86/573506086.db2.gz QIJLFPFYISABJU-SSDOTTSWSA-N 0 0 186.255 0.130 10 0 ACAERN CONC(=O)C[C@H](O)CC(C)(C)C 308399964 573506092 /nfs/dbraw/zinc/50/60/92/573506092.db2.gz GLZHMCPARPVKJG-ZETCQYMHSA-N 0 0 189.255 0.851 10 0 ACAERN CCOC(=O)C(=O)Nc1ccc[nH]1 258707718 573506103 /nfs/dbraw/zinc/50/61/03/573506103.db2.gz FNXZKEAXSUINNJ-UHFFFAOYSA-N 0 0 182.179 0.516 10 0 ACAERN O=C(NCCO)OCc1cccnc1 258708449 573506132 /nfs/dbraw/zinc/50/61/32/573506132.db2.gz YMPMVJJLVKXARJ-UHFFFAOYSA-N 0 0 196.206 0.300 10 0 ACAERN COCCCN1N[C@@H](CC2CC2)C1=O 713857534 572344420 /nfs/dbraw/zinc/34/44/20/572344420.db2.gz ZRZVBPZFQRZEIP-VIFPVBQESA-N 0 0 198.266 0.538 10 0 ACAERN CO[C@@H](C)c1ncc(CO)cn1 86591236 573506155 /nfs/dbraw/zinc/50/61/55/573506155.db2.gz NUTUEDGTSZNFEQ-LURJTMIESA-N 0 0 168.196 0.676 10 0 ACAERN CCCOC(=O)CCCO 78504687 573506164 /nfs/dbraw/zinc/50/61/64/573506164.db2.gz UXIZXWFVKFRDQY-UHFFFAOYSA-N 0 0 146.186 0.712 10 0 ACAERN COCC[C@@H](C)OC(=O)[C@@H](C)O 307984745 572346323 /nfs/dbraw/zinc/34/63/23/572346323.db2.gz QPKWMJIXOCXSJS-RNFRBKRXSA-N 0 0 176.212 0.335 10 0 ACAERN COCCN1C(=O)N=C(N)[C@H]1C(C)C 87010271 572346767 /nfs/dbraw/zinc/34/67/67/572346767.db2.gz YUUXXJAOTKFSLU-SSDOTTSWSA-N 0 0 199.254 0.660 10 0 ACAERN CCN(C)C(=O)NC1(CCO)CC1 308400111 573506204 /nfs/dbraw/zinc/50/62/04/573506204.db2.gz HVVGWEXEYVQBLC-UHFFFAOYSA-N 0 0 186.255 0.563 10 0 ACAERN CN(CCC1CC1)c1n[nH]c(N)n1 308400492 573506220 /nfs/dbraw/zinc/50/62/20/573506220.db2.gz ICJBOZNTMXMHGB-UHFFFAOYSA-N 0 0 181.243 0.623 10 0 ACAERN CC(C)OC(=O)NCC(N)=S 44240134 572377964 /nfs/dbraw/zinc/37/79/64/572377964.db2.gz KFZJGGAXLFSBQH-UHFFFAOYSA-N 0 0 176.241 0.407 10 0 ACAERN C[C@H](CCO)S[C@@H]1COC[C@@H]1O 308005403 572379513 /nfs/dbraw/zinc/37/95/13/572379513.db2.gz LFYFJYPELCSYFR-GJMOJQLCSA-N 0 0 192.280 0.250 10 0 ACAERN CCn1cncc1/C=C\C(N)=O 44279085 572379610 /nfs/dbraw/zinc/37/96/10/572379610.db2.gz BNQDVDZNTGEBPW-ARJAWSKDSA-N 0 0 165.196 0.402 10 0 ACAERN CC(C)(C)C[C@H]1NC(=O)C[C@H]1[NH3+] 76598227 572379623 /nfs/dbraw/zinc/37/96/23/572379623.db2.gz WODRXEYFSAZGMM-RNFRBKRXSA-N 0 0 170.256 0.638 10 0 ACAERN CN1C[C@@H]2[NH2+]C(C)(C)CO[C@@H]2C1 76598189 572379642 /nfs/dbraw/zinc/37/96/42/572379642.db2.gz HEFLRSFXHIAYCV-JGVFFNPUSA-N 0 0 170.256 0.067 10 0 ACAERN O[C@H]1CON(CCCCCF)C1 308005372 572379650 /nfs/dbraw/zinc/37/96/50/572379650.db2.gz LCFOZJMSVIMDDF-MRVPVSSYSA-N 0 0 177.219 0.734 10 0 ACAERN CCCCC(=O)CC(=O)NC(C)=O 238222920 572379673 /nfs/dbraw/zinc/37/96/73/572379673.db2.gz RERRWEHSKNKYDH-UHFFFAOYSA-N 0 0 185.223 0.799 10 0 ACAERN C[C@@H](CO)[C@H](CCC[NH3+])C(=O)[O-] 308005269 572379677 /nfs/dbraw/zinc/37/96/77/572379677.db2.gz KYVUGFITSVCBAS-BQBZGAKWSA-N 0 0 175.228 0.055 10 0 ACAERN C[C@@H](CO)[C@@H](CCC[NH3+])C(=O)[O-] 308005271 572379682 /nfs/dbraw/zinc/37/96/82/572379682.db2.gz KYVUGFITSVCBAS-NKWVEPMBSA-N 0 0 175.228 0.055 10 0 ACAERN C[C@H](CO)CN(C)C(=O)c1ccc[nH]1 688705677 572379686 /nfs/dbraw/zinc/37/96/86/572379686.db2.gz VWKHRUJYNFTESR-QMMMGPOBSA-N 0 0 196.250 0.715 10 0 ACAERN CC(C)(C)C[C@H]1NC(=O)C[C@@H]1[NH3+] 76598231 572379733 /nfs/dbraw/zinc/37/97/33/572379733.db2.gz WODRXEYFSAZGMM-NKWVEPMBSA-N 0 0 170.256 0.638 10 0 ACAERN CC[NH2+]C[C@H](C(=O)[O-])C(C)C 258707196 573506279 /nfs/dbraw/zinc/50/62/79/573506279.db2.gz RXWCRPMUIHTSSK-ZETCQYMHSA-N 0 0 159.229 0.953 10 0 ACAERN CCCN(C)C(=O)c1nn(C)cc1N 83744769 572387290 /nfs/dbraw/zinc/38/72/90/572387290.db2.gz DWDHJNBLEOTZKI-UHFFFAOYSA-N 0 0 196.254 0.484 10 0 ACAERN COC(=O)C[S@](=O)[C@H](C)C(C)C 234539560 572387295 /nfs/dbraw/zinc/38/72/95/572387295.db2.gz GXIMFQSZWOFUOU-KRTXAFLBSA-N 0 0 192.280 0.953 10 0 ACAERN O=CC(=O)NCC1CCC1 258710683 573506399 /nfs/dbraw/zinc/50/63/99/573506399.db2.gz OMJZPLBKVHPMCT-UHFFFAOYSA-N 0 0 141.170 0.102 10 0 ACAERN C[C@H]([NH3+])[C@@H]1C[C@@H]1C(=O)[O-] 211860436 573506403 /nfs/dbraw/zinc/50/64/03/573506403.db2.gz ZPVNRKAYTUFJPK-YUPRTTJUSA-N 0 0 129.159 0.054 10 0 ACAERN CCCNC(=O)C1(CO)CCC1 258710028 573506406 /nfs/dbraw/zinc/50/64/06/573506406.db2.gz KPZQFSWSRIQMDM-UHFFFAOYSA-N 0 0 171.240 0.675 10 0 ACAERN C[C@@H](O)C(=O)c1cccc2c1OCO2 238420008 573506412 /nfs/dbraw/zinc/50/64/12/573506412.db2.gz SUXRYWADTKIXHP-ZCFIWIBFSA-N 0 0 194.186 0.979 10 0 ACAERN CN[C@@H](c1ccc[nH]1)N(C)C 259613392 573506423 /nfs/dbraw/zinc/50/64/23/573506423.db2.gz QXIDBTWBMOWMOF-MRVPVSSYSA-N 0 0 153.229 0.794 10 0 ACAERN COCC[NH2+]CC(C)(C)C(=O)[O-] 86593766 573506436 /nfs/dbraw/zinc/50/64/36/573506436.db2.gz OWTQCRHZSKBEFD-UHFFFAOYSA-N 0 0 175.228 0.333 10 0 ACAERN CONC(=O)C[C@@H](O)CC(C)(C)C 308399962 573506448 /nfs/dbraw/zinc/50/64/48/573506448.db2.gz GLZHMCPARPVKJG-SSDOTTSWSA-N 0 0 189.255 0.851 10 0 ACAERN O=C1NCC[C@@]12CCCS2 258501024 573506481 /nfs/dbraw/zinc/50/64/81/573506481.db2.gz KVFAZQNOKCAJOQ-ZETCQYMHSA-N 0 0 157.238 0.772 10 0 ACAERN CC[C@@H](CC(C)(CO)CO)[C@H](C)O 308400434 573506482 /nfs/dbraw/zinc/50/64/82/573506482.db2.gz HXYQPFULLPDGEP-IUCAKERBSA-N 0 0 190.283 0.774 10 0 ACAERN Cc1cnc2ncc(N)cn12 107324681 573506529 /nfs/dbraw/zinc/50/65/29/573506529.db2.gz VTCOMAYKLIRKCN-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN C[C@@H]1NC[C@@H]2CCCCN2C1=O 238419849 573506543 /nfs/dbraw/zinc/50/65/43/573506543.db2.gz CCIUXWINBGKCRX-YUMQZZPRSA-N 0 0 168.240 0.359 10 0 ACAERN NOCc1cc(O)c(F)cc1O 258048426 573506552 /nfs/dbraw/zinc/50/65/52/573506552.db2.gz RANIEVHLRIMBRP-UHFFFAOYSA-N 0 0 173.143 0.627 10 0 ACAERN O=Cc1cc2cncnn2c1 107324561 573507199 /nfs/dbraw/zinc/50/71/99/573507199.db2.gz KBJMEQHWJFGICZ-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN CC[C@@H](CC(C)(CO)CO)[C@@H](C)O 308400430 573507202 /nfs/dbraw/zinc/50/72/02/573507202.db2.gz HXYQPFULLPDGEP-BDAKNGLRSA-N 0 0 190.283 0.774 10 0 ACAERN CC[C@H](F)CN(C)[C@@H](C)C(N)=O 308009642 572396163 /nfs/dbraw/zinc/39/61/63/572396163.db2.gz LHLKHBWDHRKLDF-BQBZGAKWSA-N 0 0 176.235 0.540 10 0 ACAERN CCCC(=O)COC[C@H](C)O 238228776 572396178 /nfs/dbraw/zinc/39/61/78/572396178.db2.gz HSRSTDVZQYOFKV-ZETCQYMHSA-N 0 0 160.213 0.753 10 0 ACAERN C[C@H]1CCC[C@@]1(O)Cc1nncn1C 689725868 572396192 /nfs/dbraw/zinc/39/61/92/572396192.db2.gz XTLLUSCUJGCAKY-WCBMZHEXSA-N 0 0 195.266 0.909 10 0 ACAERN c1cc2c(nn1)N1CCC[C@H]1CN2 76601502 572396204 /nfs/dbraw/zinc/39/62/04/572396204.db2.gz FIFSJFVIPJHKAW-ZETCQYMHSA-N 0 0 176.223 0.871 10 0 ACAERN O=C1Cc2sncc2N1 107324209 573507265 /nfs/dbraw/zinc/50/72/65/573507265.db2.gz IXIVOEJYAZISNG-UHFFFAOYSA-N 0 0 140.167 0.638 10 0 ACAERN CNC1C=NN(C)C1=O 107323756 573507286 /nfs/dbraw/zinc/50/72/86/573507286.db2.gz WSOZXJMAPVTVLJ-UHFFFAOYSA-N 0 0 127.147 0.167 10 0 ACAERN C[C@@H]1CC[N@H+](C)C[C@H](O)[C@@H]1C(=O)[O-] 76632207 572418779 /nfs/dbraw/zinc/41/87/79/572418779.db2.gz ZCVIOMVDFCIXOB-GJMOJQLCSA-N 0 0 187.239 0.020 10 0 ACAERN Cc1cn2c(n1)CC(=O)CC2 107324996 573507318 /nfs/dbraw/zinc/50/73/18/573507318.db2.gz GSPDCFRYVMVUOM-UHFFFAOYSA-N 0 0 150.181 0.707 10 0 ACAERN O[C@@H]1COC[C@H]1Oc1cncc(F)c1 687951466 573511985 /nfs/dbraw/zinc/51/19/85/573511985.db2.gz ZVSJWSBCKSDKMS-RKDXNWHRSA-N 0 0 199.181 0.359 10 0 ACAERN CC(=O)c1occc(=O)c1O 107326062 573511994 /nfs/dbraw/zinc/51/19/94/573511994.db2.gz CDKPTINNZGFVEO-UHFFFAOYSA-N 0 0 154.121 0.548 10 0 ACAERN O=C(NC[C@H]1CCCO1)C1(CO)CC1 258719095 573511997 /nfs/dbraw/zinc/51/19/97/573511997.db2.gz LROGLECJJNNVRC-MRVPVSSYSA-N 0 0 199.250 0.054 10 0 ACAERN C[C@@H](C1=CC=CC1)[C@H](O)CO 238423177 573512000 /nfs/dbraw/zinc/51/20/00/573512000.db2.gz HAYCJGDMNYWOFA-IONNQARKSA-N 0 0 154.209 0.862 10 0 ACAERN CN1CCCC(=O)N1CC(C)(C)O 257823982 573512016 /nfs/dbraw/zinc/51/20/16/573512016.db2.gz GNTIEXLMMNFYFQ-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN CCO[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1 86604981 573512032 /nfs/dbraw/zinc/51/20/32/573512032.db2.gz UDJFLWHUNRJUQK-VXNVDRBHSA-N 0 0 187.239 0.748 10 0 ACAERN CNc1nc(C2CC2)n(C)n1 107325760 573512036 /nfs/dbraw/zinc/51/20/36/573512036.db2.gz IILUDDDJVFEYEV-UHFFFAOYSA-N 0 0 152.201 0.734 10 0 ACAERN CC[C@H]1OC[C@@H](CCO)O1 258718579 573512037 /nfs/dbraw/zinc/51/20/37/573512037.db2.gz OADAQQKTSUSYBG-RQJHMYQMSA-N 0 0 146.186 0.520 10 0 ACAERN C[C@H](O)C1=C[C@@H](C)OC1=O 238422095 573512113 /nfs/dbraw/zinc/51/21/13/573512113.db2.gz LVNVMPXJQSBJDA-UHNVWZDZSA-N 0 0 142.154 0.239 10 0 ACAERN C[C@@H]1CCC[C@H]2NC=CC(=O)N21 238422833 573512119 /nfs/dbraw/zinc/51/21/19/573512119.db2.gz SLLZTMQAINUERF-SFYZADRCSA-N 0 0 166.224 0.830 10 0 ACAERN C[C@@H]([NH3+])C/C=C/C(=O)[O-] 211871825 573512145 /nfs/dbraw/zinc/51/21/45/573512145.db2.gz IDJLEPZZSIFZGI-XWCPEMDWSA-N 0 0 129.159 0.365 10 0 ACAERN CCO[C@H](C)CNC(=O)[C@@H](C)OC 126335819 573512152 /nfs/dbraw/zinc/51/21/52/573512152.db2.gz SPOAXXMKFHDHQE-HTQZYQBOSA-N 0 0 189.255 0.563 10 0 ACAERN COc1cc([C@H]([NH3+])C(=O)[O-])c[nH]1 238423220 573512168 /nfs/dbraw/zinc/51/21/68/573512168.db2.gz GNIRSAGHVLJRNS-LURJTMIESA-N 0 0 170.168 0.108 10 0 ACAERN COC(=O)[C@H](N)COCC(C)(C)C 238800198 572437291 /nfs/dbraw/zinc/43/72/91/572437291.db2.gz HRUJPSACYMOLHQ-SSDOTTSWSA-N 0 0 189.255 0.549 10 0 ACAERN CN1C[C@@H]2C[NH2+]CCN2c2occc21 76635822 572437307 /nfs/dbraw/zinc/43/73/07/572437307.db2.gz HZXPHCKNAJSWLL-QMMMGPOBSA-N 0 0 193.250 0.508 10 0 ACAERN CC(C)C(C(C)C)[C@H](O)C(N)=O 308026097 572437317 /nfs/dbraw/zinc/43/73/17/572437317.db2.gz XEQASYDCUBQVGO-QMMMGPOBSA-N 0 0 173.256 0.761 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])C1CCSCC1 76633691 572437331 /nfs/dbraw/zinc/43/73/31/572437331.db2.gz TWJQUTVZZRPWCJ-ZETCQYMHSA-N 0 0 189.280 0.802 10 0 ACAERN Cn1ccc(-c2nc(N)ncc2N)c1 76633519 572437401 /nfs/dbraw/zinc/43/74/01/572437401.db2.gz AGFDABIGXUDWLT-UHFFFAOYSA-N 0 0 189.222 0.647 10 0 ACAERN C[C@@](CO)(Cc1ccccc1)NC=O 238803815 572438062 /nfs/dbraw/zinc/43/80/62/572438062.db2.gz SYTAFZQWRYXVLJ-NSHDSACASA-N 0 0 193.246 0.726 10 0 ACAERN CC[NH2+][C@@H](C)[C@@H](C)OS(=O)(=O)[O-] 238239956 572438089 /nfs/dbraw/zinc/43/80/89/572438089.db2.gz DFMZRAGGCHIJAJ-NTSWFWBYSA-N 0 0 197.256 0.192 10 0 ACAERN Cc1cc(N2CCC[C@@H]([NH3+])C2=O)no1 76636373 572438102 /nfs/dbraw/zinc/43/81/02/572438102.db2.gz AMLCBTFFQDYJKH-SSDOTTSWSA-N 0 0 195.222 0.437 10 0 ACAERN C[NH2+][C@H](CO)c1cccc(CO)c1 238801719 572438114 /nfs/dbraw/zinc/43/81/14/572438114.db2.gz ALRSERMFGPARFT-SNVBAGLBSA-N 0 0 181.235 0.432 10 0 ACAERN CN(C)C(=O)COC(=O)C1=CCC1 308396542 573512198 /nfs/dbraw/zinc/51/21/98/573512198.db2.gz DNTKLBDHRGVLJN-UHFFFAOYSA-N 0 0 183.207 0.338 10 0 ACAERN CC(=O)C(C)(C)[N@@H+]1CCC[C@H]1C(=O)[O-] 74236072 572438130 /nfs/dbraw/zinc/43/81/30/572438130.db2.gz NIVPMZDGAILLCM-QMMMGPOBSA-N 0 0 199.250 0.903 10 0 ACAERN COc1cc([C@H]([NH3+])C(=O)[O-])cs1 238423371 573512207 /nfs/dbraw/zinc/51/22/07/573512207.db2.gz ZZISQKCGDKJOSB-LURJTMIESA-N 0 0 187.220 0.841 10 0 ACAERN C[C@@]1(c2ccco2)OC[C@@H](CO)O1 258727751 573512215 /nfs/dbraw/zinc/51/22/15/573512215.db2.gz OGXCQISEFWGYDA-VXNVDRBHSA-N 0 0 184.191 0.860 10 0 ACAERN CCO[C@H](C)CNC(=O)[C@H](C)OC 126336327 573512263 /nfs/dbraw/zinc/51/22/63/573512263.db2.gz SPOAXXMKFHDHQE-SFYZADRCSA-N 0 0 189.255 0.563 10 0 ACAERN CCOC(=O)Cc1[nH]ccc1C=O 238256573 572465409 /nfs/dbraw/zinc/46/54/09/572465409.db2.gz CUBXVSLGCXAZOF-UHFFFAOYSA-N 0 0 181.191 0.933 10 0 ACAERN C[C@@H](O)C1([C@@H](C)O)CCCC1=O 238423305 573512290 /nfs/dbraw/zinc/51/22/90/573512290.db2.gz OMUZCBOOVJDKGD-RNFRBKRXSA-N 0 0 172.224 0.487 10 0 ACAERN COCCCc1nnc(CN)o1 87438320 572481453 /nfs/dbraw/zinc/48/14/53/572481453.db2.gz ZHUHQAQDQOYNGS-UHFFFAOYSA-N 0 0 171.200 0.107 10 0 ACAERN NC(=O)N[C@H](CO)CC1CCCC1 308396602 573512305 /nfs/dbraw/zinc/51/23/05/573512305.db2.gz FBMIWDMVDJCXAI-QMMMGPOBSA-N 0 0 186.255 0.596 10 0 ACAERN COC(=O)c1nc2cnccn2c1C 238422685 573512319 /nfs/dbraw/zinc/51/23/19/573512319.db2.gz QHYTUYGNLJTGFD-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN C[C@]1(c2cc(C(=O)[O-])no2)CC[NH2+]C1 258050728 573512411 /nfs/dbraw/zinc/51/24/11/573512411.db2.gz KBEJNXAUXUTJIK-VIFPVBQESA-N 0 0 196.206 0.624 10 0 ACAERN COCCC(C)(C)ON 259481528 573512429 /nfs/dbraw/zinc/51/24/29/573512429.db2.gz ORVXJBSQNUYEDP-UHFFFAOYSA-N 0 0 133.191 0.692 10 0 ACAERN CC(C)[C@@H](C)[C@@H](NN)c1cnn(C)n1 308610485 573512431 /nfs/dbraw/zinc/51/24/31/573512431.db2.gz LZHFOZUUBLNWGT-VXNVDRBHSA-N 0 0 197.286 0.612 10 0 ACAERN O=C1NNC[C@@H](c2cccc(O)c2)O1 257821954 573512441 /nfs/dbraw/zinc/51/24/41/573512441.db2.gz GEZFQQXJNDQGSR-QMMMGPOBSA-N 0 0 194.190 0.678 10 0 ACAERN CC(C)Oc1nnc(C[NH3+])[n-]1 107326645 573512445 /nfs/dbraw/zinc/51/24/45/573512445.db2.gz NFHQXWDELZISDV-UHFFFAOYSA-N 0 0 156.189 0.051 10 0 ACAERN C[C@@H]1CCC[C@@H]2C(=O)C(=O)O[C@@H]21 238423017 573512488 /nfs/dbraw/zinc/51/24/88/573512488.db2.gz DOPFQYMMWCAMTG-ATRFCDNQSA-N 0 0 168.192 0.917 10 0 ACAERN CC[C@@H](C)CNC(=O)c1nnc[nH]1 87444002 572491031 /nfs/dbraw/zinc/49/10/31/572491031.db2.gz HMOFZZRKXUEIMA-ZCFIWIBFSA-N 0 0 182.227 0.581 10 0 ACAERN CC[C@H](CNCC(F)(F)CN)OC 308397266 573512525 /nfs/dbraw/zinc/51/25/25/573512525.db2.gz FOELKYUZAAEEFG-SSDOTTSWSA-N 0 0 196.241 0.595 10 0 ACAERN CCC[C@H](OC)[C@H](O)C(OC)OC 238267858 572493734 /nfs/dbraw/zinc/49/37/34/572493734.db2.gz PBZQKQMPTXMCAQ-YUMQZZPRSA-N 0 0 192.255 0.781 10 0 ACAERN CCNC(=O)[C@@H](C(=O)OC)C(C)C 258728988 573512538 /nfs/dbraw/zinc/51/25/38/573512538.db2.gz MIXZFLIWBODODN-ZETCQYMHSA-N 0 0 187.239 0.568 10 0 ACAERN CCC[C@@H](OC)C(=O)c1cnn(C)n1 308602213 573512553 /nfs/dbraw/zinc/51/25/53/573512553.db2.gz FAXWTFUTORZQOT-MRVPVSSYSA-N 0 0 197.238 0.813 10 0 ACAERN CN[C@H]1CCc2snnc21 107326580 573512570 /nfs/dbraw/zinc/51/25/70/573512570.db2.gz AONBYLAQPCBYDF-BYPYZUCNSA-N 0 0 155.226 0.745 10 0 ACAERN C[C@@H](C(N)=O)[N@H+](C)CCC1CCC1 688696714 572498191 /nfs/dbraw/zinc/49/81/91/572498191.db2.gz ABRHKUCYMWWJMY-QMMMGPOBSA-N 0 0 184.283 0.982 10 0 ACAERN CC[S@](=O)[C@H](C(=O)OC)C1CC1 84092074 572498195 /nfs/dbraw/zinc/49/81/95/572498195.db2.gz JDTKTKACBUHGFF-JVXZTZIISA-N 0 0 190.264 0.707 10 0 ACAERN COC(=O)[C@H](N)CO[C@H](C)C(C)C 87470043 572504647 /nfs/dbraw/zinc/50/46/47/572504647.db2.gz PXWFYBCHUOMHPP-HTQZYQBOSA-N 0 0 189.255 0.548 10 0 ACAERN CC(=O)OC[C@H]1CC=C[C@@H]1CO 308042446 572504681 /nfs/dbraw/zinc/50/46/81/572504681.db2.gz NXWFEDMANQEDMW-RKDXNWHRSA-N 0 0 170.208 0.734 10 0 ACAERN CN[C@H](C)c1nnc(COC)s1 84119748 572504694 /nfs/dbraw/zinc/50/46/94/572504694.db2.gz UTWMYIPOSSQTDT-RXMQYKEDSA-N 0 0 187.268 0.965 10 0 ACAERN CNC(=O)CCNc1nc(C)cs1 44996015 572504844 /nfs/dbraw/zinc/50/48/44/572504844.db2.gz HMWDTRYAJUNJNR-UHFFFAOYSA-N 0 0 199.279 1.000 10 0 ACAERN CC(=O)c1coc(N(C)C)n1 107326113 573512612 /nfs/dbraw/zinc/51/26/12/573512612.db2.gz RLNOVYJREGVVGM-UHFFFAOYSA-N 0 0 154.169 0.943 10 0 ACAERN CS(=O)(=O)c1ncncc1CF 257823778 573512622 /nfs/dbraw/zinc/51/26/22/573512622.db2.gz GRLTZPKQHMPTOJ-UHFFFAOYSA-N 0 0 190.199 0.350 10 0 ACAERN Nc1ncc(N)c(-c2ccsn2)n1 74248300 572505454 /nfs/dbraw/zinc/50/54/54/572505454.db2.gz MOGADZVRIPAJPT-UHFFFAOYSA-N 0 0 193.235 0.765 10 0 ACAERN CCOC[C@]1(C)C[C@@H](C(=O)[O-])C[NH2+]1 238293381 572532767 /nfs/dbraw/zinc/53/27/67/572532767.db2.gz GOGWLSBBXRTCAE-APPZFPTMSA-N 0 0 187.239 0.476 10 0 ACAERN C[NH2+][C@](COC)(CC(=O)[O-])C(C)C 87500326 572532794 /nfs/dbraw/zinc/53/27/94/572532794.db2.gz LJAUYMOSPIQJMF-VIFPVBQESA-N 0 0 189.255 0.722 10 0 ACAERN C=C/C(=C/CO)CO 307780867 572505540 /nfs/dbraw/zinc/50/55/40/572505540.db2.gz LEXGAEGNPKOMJA-UTCJRWHESA-N 0 0 114.144 0.083 10 0 ACAERN C[C@@H]1CCO[C@@H]1OCCO 196485494 572507262 /nfs/dbraw/zinc/50/72/62/572507262.db2.gz HWHCRSJNYAETLO-RNFRBKRXSA-N 0 0 146.186 0.378 10 0 ACAERN CN(Cc1ccoc1)[C@H](C[NH3+])C(=O)[O-] 84179888 572507266 /nfs/dbraw/zinc/50/72/66/572507266.db2.gz RELGQNRPPDLIJT-MRVPVSSYSA-N 0 0 198.222 0.123 10 0 ACAERN COC(=O)[C@H](NC1(CO)CC1)C1CC1 234549004 572507270 /nfs/dbraw/zinc/50/72/70/572507270.db2.gz JQIHFUDSJIUQCQ-MRVPVSSYSA-N 0 0 199.250 0.053 10 0 ACAERN CC(C)OCCNc1ncnc(N)n1 308602493 573513211 /nfs/dbraw/zinc/51/32/11/573513211.db2.gz VILXWHLTPXPHNL-UHFFFAOYSA-N 0 0 197.242 0.291 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](OC)C1 86604916 573513212 /nfs/dbraw/zinc/51/32/12/573513212.db2.gz SJUZQOZKDMFQMC-APPZFPTMSA-N 0 0 187.239 0.618 10 0 ACAERN COc1cccc([C@H]2NC(=O)[C@H]2N)c1 74270238 572521391 /nfs/dbraw/zinc/52/13/91/572521391.db2.gz XRKILNHRUCNHCR-DTWKUNHWSA-N 0 0 192.218 0.193 10 0 ACAERN CCO[C@H]1C[C@H]1C(=O)OC1COC1 308397177 573513217 /nfs/dbraw/zinc/51/32/17/573513217.db2.gz FAGZWMAVWLNUTG-SFYZADRCSA-N 0 0 186.207 0.353 10 0 ACAERN C[N@@H+]1C[C@H](CC(=O)[O-])[C@@H]2COCC[C@@H]21 250665211 572521399 /nfs/dbraw/zinc/52/13/99/572521399.db2.gz ZOPVPVYPAIUBNS-CIUDSAMLSA-N 0 0 199.250 0.428 10 0 ACAERN CN[C@H]1C(=O)c2ccc(N)cc2[C@H]1O 74270136 572521401 /nfs/dbraw/zinc/52/14/01/572521401.db2.gz HVHSAFQLLFDDPD-WCBMZHEXSA-N 0 0 192.218 0.087 10 0 ACAERN CN1CC[C@H]([NH2+]C2CC2)[C@@H](C(=O)[O-])C1 250658624 572521412 /nfs/dbraw/zinc/52/14/12/572521412.db2.gz YGTXKEFMJOTJFM-IUCAKERBSA-N 0 0 198.266 0.143 10 0 ACAERN CCn1ncnc1[C@@H](NN)C1(C)CC1 308602481 573513229 /nfs/dbraw/zinc/51/32/29/573513229.db2.gz VHTVGSOKFURPIT-SSDOTTSWSA-N 0 0 195.270 0.603 10 0 ACAERN Cc1nnc(CNC[C@H](O)C2CC2)o1 235951711 572521448 /nfs/dbraw/zinc/52/14/48/572521448.db2.gz TWHYOFGWFQRRLU-QMMMGPOBSA-N 0 0 197.238 0.239 10 0 ACAERN CO[C@@H](C1=N[C@H](C)C(=O)N1)C1CC1 234761070 572521629 /nfs/dbraw/zinc/52/16/29/572521629.db2.gz JFPRPRVGMRUGQG-IYSWYEEDSA-N 0 0 182.223 0.328 10 0 ACAERN CN1c2cc(C=O)[nH]c2[C@@H]2COC[C@@H]21 74270348 572521665 /nfs/dbraw/zinc/52/16/65/572521665.db2.gz SWTGGIHZDHWXJN-APPZFPTMSA-N 0 0 192.218 0.759 10 0 ACAERN CCSC[C@H](C(=O)OC)[C@H](C)O 238284933 572521749 /nfs/dbraw/zinc/52/17/49/572521749.db2.gz RPMCXYLXKAXILX-BQBZGAKWSA-N 0 0 192.280 0.910 10 0 ACAERN CN(CC1CCC1)C(=O)C=O 258719403 573513289 /nfs/dbraw/zinc/51/32/89/573513289.db2.gz PMIFDPRWRNXUKW-UHFFFAOYSA-N 0 0 155.197 0.444 10 0 ACAERN C[C@H]([NH3+])c1cc(N)cc(C(=O)[O-])c1 238422540 573513302 /nfs/dbraw/zinc/51/33/02/573513302.db2.gz NYAFQZJPPDGESP-YFKPBYRVSA-N 0 0 180.207 0.987 10 0 ACAERN Cc1cc(N)nc(-n2nccc2C)n1 74275934 572524439 /nfs/dbraw/zinc/52/44/39/572524439.db2.gz YRZKYBFEFCYIGD-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cn1cnc([C@@H](CC2CC2)NN)c1 236090857 572615615 /nfs/dbraw/zinc/61/56/15/572615615.db2.gz BSDOAPKMJTWYJK-MRVPVSSYSA-N 0 0 180.255 0.725 10 0 ACAERN CCOC(=O)/C(C)=C\[C@H]1CC(=O)N1 308075588 572615616 /nfs/dbraw/zinc/61/56/16/572615616.db2.gz KPUWORSEOHZRDL-NGAMADIESA-N 0 0 183.207 0.384 10 0 ACAERN COC(=O)c1ncc2c(n1)NCCO2 238423296 573513767 /nfs/dbraw/zinc/51/37/67/573513767.db2.gz DAILCSXCOVMIDD-UHFFFAOYSA-N 0 0 195.178 0.068 10 0 ACAERN CC(C)[C@H](CO)C(=O)NC1CCC1 258725977 573513771 /nfs/dbraw/zinc/51/37/71/573513771.db2.gz IIBHWIYWRNMWQB-VIFPVBQESA-N 0 0 185.267 0.920 10 0 ACAERN CC(CO)(CO)CC[C@H](O)C1CC1 308396363 573513821 /nfs/dbraw/zinc/51/38/21/573513821.db2.gz DULINMUULBDPNO-VIFPVBQESA-N 0 0 188.267 0.528 10 0 ACAERN C=CC(=O)NC[C@](C)(O)CC 83464066 573513823 /nfs/dbraw/zinc/51/38/23/573513823.db2.gz ONMOPWKPGKQTKM-MRVPVSSYSA-N 0 0 157.213 0.450 10 0 ACAERN O=Cc1nnc(NC2CC2)o1 107325816 573513834 /nfs/dbraw/zinc/51/38/34/573513834.db2.gz HLLGJZMAVRIYLW-UHFFFAOYSA-N 0 0 153.141 0.456 10 0 ACAERN Cc1nc(-c2ccn(C)n2)[nH]c1C=O 74274839 572535347 /nfs/dbraw/zinc/53/53/47/572535347.db2.gz JBIIYLGEOLISCR-UHFFFAOYSA-N 0 0 190.206 0.931 10 0 ACAERN NC(=O)NOC/C=C\Cl 307793839 572535354 /nfs/dbraw/zinc/53/53/54/572535354.db2.gz CLUWAUDVZWXNNH-UPHRSURJSA-N 0 0 150.565 0.339 10 0 ACAERN C/C=C/C[N@@H+]1CCOC[C@@H]1CC(=O)[O-] 87507433 572535357 /nfs/dbraw/zinc/53/53/57/572535357.db2.gz PFESWDVARRIWIS-HPOULIHZSA-N 0 0 199.250 0.738 10 0 ACAERN Cc1c(-c2ncncc2N)nnn1C 74274571 572535393 /nfs/dbraw/zinc/53/53/93/572535393.db2.gz SFFZPKYYHMBCRD-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN CC(=O)c1cc2c(nc1N)CN(C)C2 257821949 573513923 /nfs/dbraw/zinc/51/39/23/573513923.db2.gz GEMIYRPJTQKKMP-UHFFFAOYSA-N 0 0 191.234 0.812 10 0 ACAERN CC(C)n1[n-]cc(C[NH3+])c1=O 107326483 573513933 /nfs/dbraw/zinc/51/39/33/573513933.db2.gz QOJBEEQJQXDDEF-UHFFFAOYSA-N 0 0 155.201 0.216 10 0 ACAERN COC[C@H](C(C)C)[C@H](O)C(=O)OC 87501668 572535768 /nfs/dbraw/zinc/53/57/68/572535768.db2.gz GIKRNWVUMLHHOW-SFYZADRCSA-N 0 0 190.239 0.439 10 0 ACAERN COC[C@@H](C(C)C)[C@@H](O)C(=O)OC 87501678 572535784 /nfs/dbraw/zinc/53/57/84/572535784.db2.gz GIKRNWVUMLHHOW-JGVFFNPUSA-N 0 0 190.239 0.439 10 0 ACAERN CC(C)C/C=C\[C@@H](O)CO 307791720 572535815 /nfs/dbraw/zinc/53/58/15/572535815.db2.gz RKUIBPGHSDCYOW-QIUOEGRZSA-N 0 0 144.214 0.942 10 0 ACAERN O=C([O-])[C@]12CCC[NH2+][C@@H]1C[C@@H](O)CC2 250974367 572535842 /nfs/dbraw/zinc/53/58/42/572535842.db2.gz AMZFDJLFUZZDOA-XKSSXDPKSA-N 0 0 199.250 0.354 10 0 ACAERN Cc1nn(C)nc1-c1ncncc1N 74274568 572537203 /nfs/dbraw/zinc/53/72/03/572537203.db2.gz NPFRHLCZJKBCAQ-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN Nc1c[nH]c(-c2nc3n(n2)CCN3)c1 74274611 572537210 /nfs/dbraw/zinc/53/72/10/572537210.db2.gz YYZATTSYEDLCTF-UHFFFAOYSA-N 0 0 190.210 0.281 10 0 ACAERN CCn1cnnc1-c1nccnc1N 63216324 572537228 /nfs/dbraw/zinc/53/72/28/572537228.db2.gz NAJOVIVZKPAYIS-UHFFFAOYSA-N 0 0 190.210 0.337 10 0 ACAERN C/C=C/C[N@@H+]1CCOC[C@H]1CC(=O)[O-] 87507435 572537472 /nfs/dbraw/zinc/53/74/72/572537472.db2.gz PFESWDVARRIWIS-GKQMSVHHSA-N 0 0 199.250 0.738 10 0 ACAERN CCc1cnc(C=O)n1-c1ncc[nH]1 74274746 572537509 /nfs/dbraw/zinc/53/75/09/572537509.db2.gz RYBZYVLHBLITEL-UHFFFAOYSA-N 0 0 190.206 0.970 10 0 ACAERN O[C@H]1CCC[C@H](n2cncn2)C1 86602945 573513964 /nfs/dbraw/zinc/51/39/64/573513964.db2.gz PDPLMWGHLMQJJI-YUMQZZPRSA-N 0 0 167.212 0.754 10 0 ACAERN CCC[C@H](OC)C(=O)c1cnn(C)n1 308602214 573513968 /nfs/dbraw/zinc/51/39/68/573513968.db2.gz FAXWTFUTORZQOT-QMMMGPOBSA-N 0 0 197.238 0.813 10 0 ACAERN Cc1nc2n(n1)CCC[C@@H]2CO 258724523 573513972 /nfs/dbraw/zinc/51/39/72/573513972.db2.gz YYFLECBQWMXQAM-SSDOTTSWSA-N 0 0 167.212 0.456 10 0 ACAERN O=C1CC[C@H](C(=O)OCC2CC2)O1 308396970 573513980 /nfs/dbraw/zinc/51/39/80/573513980.db2.gz FLIXKEZTBWMDTD-SSDOTTSWSA-N 0 0 184.191 0.645 10 0 ACAERN CCCN(CC)C(=O)CN(C)OC 308396851 573513986 /nfs/dbraw/zinc/51/39/86/573513986.db2.gz DSDANHJKZDZZHB-UHFFFAOYSA-N 0 0 188.271 0.738 10 0 ACAERN C[C@H](O)[C@H]1C=C[C@@H](CCO)C1=O 238422632 573514004 /nfs/dbraw/zinc/51/40/04/573514004.db2.gz KCZKEOFMFDDKTG-BIIVOSGPSA-N 0 0 170.208 0.121 10 0 ACAERN Cn1c(N)nnc1C1CCC1 107325758 573514030 /nfs/dbraw/zinc/51/40/30/573514030.db2.gz NLUHPKBJFGDTNX-UHFFFAOYSA-N 0 0 152.201 0.665 10 0 ACAERN CCCCOCC[C@](C)([NH3+])C(=O)[O-] 45543802 572555306 /nfs/dbraw/zinc/55/53/06/572555306.db2.gz XURAOCHFZVDZRQ-VIFPVBQESA-N 0 0 189.255 0.995 10 0 ACAERN O=C1O[C@@H](CO)CN1c1ccco1 258051250 573514031 /nfs/dbraw/zinc/51/40/31/573514031.db2.gz GWBWOAJCRKUQHH-ZCFIWIBFSA-N 0 0 183.163 0.597 10 0 ACAERN CC[C@@H](CNCC(F)(F)CN)OC 308397268 573514035 /nfs/dbraw/zinc/51/40/35/573514035.db2.gz FOELKYUZAAEEFG-ZETCQYMHSA-N 0 0 196.241 0.595 10 0 ACAERN CC(=O)N1CCc2nc[nH]c(=O)c2C1 257821942 573514061 /nfs/dbraw/zinc/51/40/61/573514061.db2.gz GEDYJZOKBLIDBV-UHFFFAOYSA-N 0 0 193.206 0.087 10 0 ACAERN CCOc1ncncc1C=O 107325402 573514068 /nfs/dbraw/zinc/51/40/68/573514068.db2.gz JJTOYRYIVXWMBR-UHFFFAOYSA-N 0 0 152.153 0.688 10 0 ACAERN Cn1cnc(CNCCC(C)(C)O)n1 236087901 572615502 /nfs/dbraw/zinc/61/55/02/572615502.db2.gz LOUNXGXNZQSIRZ-UHFFFAOYSA-N 0 0 198.270 0.066 10 0 ACAERN CC(=O)[C@H]1CCc2cnnn2C1 107328795 573519080 /nfs/dbraw/zinc/51/90/80/573519080.db2.gz OXQKETYLSNTEBF-ZETCQYMHSA-N 0 0 165.196 0.430 10 0 ACAERN O=C1CCc2c1nnn2C1CC1 107327845 573518699 /nfs/dbraw/zinc/51/86/99/573518699.db2.gz BSWCTYBOCDBTGK-UHFFFAOYSA-N 0 0 163.180 0.742 10 0 ACAERN C[C@@H](CO)CN1OC2(CCC2)CC1=O 257822399 573518703 /nfs/dbraw/zinc/51/87/03/573518703.db2.gz DRRXYUARBSJNEP-MRVPVSSYSA-N 0 0 199.250 0.701 10 0 ACAERN CCC[C@H](O)[C@@](O)(CC)CO 33606764 573518714 /nfs/dbraw/zinc/51/87/14/573518714.db2.gz REWWIIBUGWWCGY-JGVFFNPUSA-N 0 0 162.229 0.281 10 0 ACAERN C[C@@H](C[C@@H]1CCCO1)ON 259484346 573518720 /nfs/dbraw/zinc/51/87/20/573518720.db2.gz OXGGEIAHWHJMCH-BQBZGAKWSA-N 0 0 145.202 0.834 10 0 ACAERN C[C@H](O)[C@@H](F)[C@H]1CCS(=O)(=O)C1 257822602 573518722 /nfs/dbraw/zinc/51/87/22/573518722.db2.gz GJDYTPIKOGGQFN-LYFYHCNISA-N 0 0 196.243 0.140 10 0 ACAERN [NH3+]Cc1cncn(C2CC2)c1=O 107328772 573518737 /nfs/dbraw/zinc/51/87/37/573518737.db2.gz UFCXFVQVRDARHH-UHFFFAOYSA-N 0 0 165.196 0.037 10 0 ACAERN C[C@@H](O)C1=CCCC[C@H]1O 238424373 573518745 /nfs/dbraw/zinc/51/87/45/573518745.db2.gz NEILHYBISPTAIA-HTRCEHHLSA-N 0 0 142.198 0.838 10 0 ACAERN [NH3+]Cc1ncc2cc(F)ccn12 107328604 573518755 /nfs/dbraw/zinc/51/87/55/573518755.db2.gz ZKAZPLYJWIEBAR-UHFFFAOYSA-N 0 0 165.171 0.932 10 0 ACAERN Nc1ccccc1[C@@H]1NC(=O)CC1=O 257823116 573518759 /nfs/dbraw/zinc/51/87/59/573518759.db2.gz GMDXZIQNXUBKOD-JTQLQIEISA-N 0 0 190.202 0.399 10 0 ACAERN Cn1nc(C(=O)[O-])cc1[C@H]1CCC[NH2+]1 258046574 573518768 /nfs/dbraw/zinc/51/87/68/573518768.db2.gz JRYSUPNNHUTPKK-ZCFIWIBFSA-N 0 0 195.222 0.543 10 0 ACAERN CCC[C@@H](O)[C@@](O)(CC)CO 33606762 573518780 /nfs/dbraw/zinc/51/87/80/573518780.db2.gz REWWIIBUGWWCGY-HTQZYQBOSA-N 0 0 162.229 0.281 10 0 ACAERN CC[C@@]1(C(=O)[O-])COCCC[NH2+]1 257822713 573518809 /nfs/dbraw/zinc/51/88/09/573518809.db2.gz GGFFRPLZDOWCMS-QMMMGPOBSA-N 0 0 173.212 0.230 10 0 ACAERN [NH3+][C@H]1CCc2c1nnn2C1CC1 107328466 573518810 /nfs/dbraw/zinc/51/88/10/573518810.db2.gz PXEZGABVQKQUFD-LURJTMIESA-N 0 0 164.212 0.559 10 0 ACAERN CC(C)(CNC(=O)CO)c1ccc[nH]1 258731731 573518814 /nfs/dbraw/zinc/51/88/14/573518814.db2.gz FCQKJPSQDOFBLD-UHFFFAOYSA-N 0 0 196.250 0.401 10 0 ACAERN Clc1nc2n(n1)CCCN2 107326945 573518818 /nfs/dbraw/zinc/51/88/18/573518818.db2.gz PWEOPNJZWRBYFM-UHFFFAOYSA-N 0 0 158.592 0.747 10 0 ACAERN C[C@@H]1CCC[C@](O)(C(=O)CO)C1 238424170 573518836 /nfs/dbraw/zinc/51/88/36/573518836.db2.gz FPBCMVVEVPYWIR-VXNVDRBHSA-N 0 0 172.224 0.489 10 0 ACAERN CC(=O)c1ccn2nncc2c1 107327207 573518837 /nfs/dbraw/zinc/51/88/37/573518837.db2.gz TWMOEKLUYVJHFU-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN CC(=O)c1cccc2ncnn12 107327211 573518845 /nfs/dbraw/zinc/51/88/45/573518845.db2.gz SSEVEJQAOJQZNF-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN NC(=O)NCCc1ccc[nH]1 258740581 573518865 /nfs/dbraw/zinc/51/88/65/573518865.db2.gz SEBZAUGWRCGSIE-UHFFFAOYSA-N 0 0 153.185 0.226 10 0 ACAERN O=C1CN[C@H](c2ccc(O)cc2)C1 258733423 573518875 /nfs/dbraw/zinc/51/88/75/573518875.db2.gz BVHODLXGZWPMND-JTQLQIEISA-N 0 0 177.203 0.996 10 0 ACAERN CC(=O)[C@H]1CCCn2nncc21 107328805 573518894 /nfs/dbraw/zinc/51/88/94/573518894.db2.gz ZXXJAQJTYACMHD-SSDOTTSWSA-N 0 0 165.196 0.745 10 0 ACAERN C[C@H](O)/C=C\n1cnc2ncnc-2c1 308603044 573518899 /nfs/dbraw/zinc/51/88/99/573518899.db2.gz VODBKSBNLFOUIX-XDVGHUOJSA-N 0 0 190.206 0.629 10 0 ACAERN C[C@@H]1CCC[C@]1(O)CCO 238424743 573518920 /nfs/dbraw/zinc/51/89/20/573518920.db2.gz WMGFAZSGFBDBGL-SFYZADRCSA-N 0 0 144.214 0.920 10 0 ACAERN CC(=O)c1cnn2cccnc12 107327165 573518928 /nfs/dbraw/zinc/51/89/28/573518928.db2.gz XOJYYEGGUDNEAH-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN NN1C[C@@H](CO)Oc2ccccc21 140889164 572615651 /nfs/dbraw/zinc/61/56/51/572615651.db2.gz PXFRBHMJVDMOHG-ZETCQYMHSA-N 0 0 180.207 0.120 10 0 ACAERN COC(=O)[C@@H](N)C(F)(F)C(C)C 238361378 572619085 /nfs/dbraw/zinc/61/90/85/572619085.db2.gz PECMPQPMTQZNOI-RXMQYKEDSA-N 0 0 181.182 0.778 10 0 ACAERN COC(=O)[C@H]1C(=O)N[C@@H]1CC(C)C 238359554 572619104 /nfs/dbraw/zinc/61/91/04/572619104.db2.gz VCWVDSAGQFWOLW-RNFRBKRXSA-N 0 0 185.223 0.320 10 0 ACAERN Nc1ccc2c(c1)C[C@H](CO)CO2 257822734 573518979 /nfs/dbraw/zinc/51/89/79/573518979.db2.gz GHAUXRIFSQFKGL-SSDOTTSWSA-N 0 0 179.219 0.812 10 0 ACAERN CC(=O)[C@@H]1CCc2cnnn2C1 107328792 573518982 /nfs/dbraw/zinc/51/89/82/573518982.db2.gz OXQKETYLSNTEBF-SSDOTTSWSA-N 0 0 165.196 0.430 10 0 ACAERN Cc1ccc([C@H](N)C[NH3+])c(C(=O)[O-])c1 72200401 572637110 /nfs/dbraw/zinc/63/71/10/572637110.db2.gz GXOOCCDOBJSNIM-SECBINFHSA-N 0 0 194.234 0.652 10 0 ACAERN CO[C@@H](CCO)C(C)(OC)OC 238377403 572637121 /nfs/dbraw/zinc/63/71/21/572637121.db2.gz YJHZVFZNMVWMGS-ZETCQYMHSA-N 0 0 178.228 0.393 10 0 ACAERN COc1cc2c(cc1N)C(=O)CO2 714116290 572637125 /nfs/dbraw/zinc/63/71/25/572637125.db2.gz WNOZMJOYEVFQEB-UHFFFAOYSA-N 0 0 179.175 0.853 10 0 ACAERN CC(=O)[C@H]1CCn2ncnc2C1 107328830 573518994 /nfs/dbraw/zinc/51/89/94/573518994.db2.gz GUZYTNJGGCOYJH-ZETCQYMHSA-N 0 0 165.196 0.430 10 0 ACAERN CCCN(C)C(=O)CCO 258734900 573518999 /nfs/dbraw/zinc/51/89/99/573518999.db2.gz FFNXKANQSWKNTL-UHFFFAOYSA-N 0 0 145.202 0.237 10 0 ACAERN O=C1CCN([C@H]2CCC(=O)C2)CC1 86618103 573519003 /nfs/dbraw/zinc/51/90/03/573519003.db2.gz KXDNYKGWLZDSHR-QMMMGPOBSA-N 0 0 181.235 0.773 10 0 ACAERN O=c1ccc2c3c([nH]c2[nH]1)CC[NH2+]C3 257822633 573519013 /nfs/dbraw/zinc/51/90/13/573519013.db2.gz GJUGTJKUURPHRV-UHFFFAOYSA-N 0 0 189.218 0.914 10 0 ACAERN C[NH2+][C@H]1CCc2cnc(C)nc21 107328013 573519032 /nfs/dbraw/zinc/51/90/32/573519032.db2.gz RDKKWRAGJYLMAZ-QMMMGPOBSA-N 0 0 163.224 0.992 10 0 ACAERN CN1Cc2nn(C3CC3)c(N)c2C1 257822709 573519044 /nfs/dbraw/zinc/51/90/44/573519044.db2.gz GFWPLNXHICWPFU-UHFFFAOYSA-N 0 0 178.239 0.746 10 0 ACAERN C[C@H]1C[C@@H]1C1=NCC(=O)N1 235614442 573519050 /nfs/dbraw/zinc/51/90/50/573519050.db2.gz RIEBIVAMPGZPLY-WHFBIAKZSA-N 0 0 138.170 0.171 10 0 ACAERN Cc1nnc(-c2nonc2N)o1 74336964 572662560 /nfs/dbraw/zinc/66/25/60/572662560.db2.gz ALAVDRHMJNKMAL-UHFFFAOYSA-N 0 0 167.128 0.010 10 0 ACAERN Cc1nc(N)n2ncc(Cl)c2n1 211870314 573519061 /nfs/dbraw/zinc/51/90/61/573519061.db2.gz RBNQZISIOZNAIC-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN C[C@H](O)[C@H]1CCC1=O 238423532 573519064 /nfs/dbraw/zinc/51/90/64/573519064.db2.gz RSRUGMGSMVNGTQ-CRCLSJGQSA-N 0 0 114.144 0.346 10 0 ACAERN CC(=O)c1ccc2cnnn2c1 107327205 573519066 /nfs/dbraw/zinc/51/90/66/573519066.db2.gz PPZSVGLJLKEJOI-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN COc1ccc(CC(C)=O)nn1 107329420 573523454 /nfs/dbraw/zinc/52/34/54/573523454.db2.gz DDERQOCGCLUOQT-UHFFFAOYSA-N 0 0 166.180 0.617 10 0 ACAERN CC[C@@](C)(O)CNC(=O)OC 83467784 573523470 /nfs/dbraw/zinc/52/34/70/573523470.db2.gz GTHVGKPAVOJEBU-SSDOTTSWSA-N 0 0 161.201 0.503 10 0 ACAERN Nc1cc(=O)n2c(n1)CCCC2 107328957 573523499 /nfs/dbraw/zinc/52/34/99/573523499.db2.gz XQMRGIDFCFQWEF-UHFFFAOYSA-N 0 0 165.196 0.162 10 0 ACAERN CC[C@@](C)(O)CN1C(=O)[C@H]2C[C@H]2C1=O 83468153 573523501 /nfs/dbraw/zinc/52/35/01/573523501.db2.gz WRSHLBCHUUQTIO-MATHAZKKSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@H](O)[C@H]1C[C@@H](CC(N)=O)C1(C)C 238425120 573523507 /nfs/dbraw/zinc/52/35/07/573523507.db2.gz MHYAXFGKPIUEGF-BIIVOSGPSA-N 0 0 185.267 0.905 10 0 ACAERN CC[C@@](C)(O)CN1C(=O)C[C@@H](C)C1=O 83468141 573523510 /nfs/dbraw/zinc/52/35/10/573523510.db2.gz VIVYMHJJJVIWCX-GMSGAONNSA-N 0 0 199.250 0.542 10 0 ACAERN COC(=O)[C@H](CON)C(C)(C)C 257823324 573523519 /nfs/dbraw/zinc/52/35/19/573523519.db2.gz GJUQEYSFXJVEMF-LURJTMIESA-N 0 0 175.228 0.712 10 0 ACAERN CC[C@@](C)(O)CNC#N 83465718 573523541 /nfs/dbraw/zinc/52/35/41/573523541.db2.gz OCTMOLLNXUAXCT-ZCFIWIBFSA-N 0 0 128.175 0.218 10 0 ACAERN CC[C@](C)(O)CN1C(=O)C=CC1=O 83468148 573523556 /nfs/dbraw/zinc/52/35/56/573523556.db2.gz DDAIVBUGHZLQFP-VIFPVBQESA-N 0 0 183.207 0.072 10 0 ACAERN COc1ccc(OC)c(NCNN)c1 258748440 573526476 /nfs/dbraw/zinc/52/64/76/573526476.db2.gz WUIBPDIQMXQVPI-UHFFFAOYSA-N 0 0 197.238 0.537 10 0 ACAERN [NH3+]Cc1ncc([C@H]2CCCOC2)cn1 258058267 573530497 /nfs/dbraw/zinc/53/04/97/573530497.db2.gz PRWFDYBZKZNECZ-QMMMGPOBSA-N 0 0 193.250 0.829 10 0 ACAERN CCO[C@H]1CC[C@]([NH3+])(C(=O)[O-])C1 86628541 573530506 /nfs/dbraw/zinc/53/05/06/573530506.db2.gz NKPBZOXVAINMOE-POYBYMJQSA-N 0 0 173.212 0.358 10 0 ACAERN O=C([O-])/C=C/NCC12CC[NH+](CC1)C2 715857892 573530544 /nfs/dbraw/zinc/53/05/44/573530544.db2.gz SEISPACTKLHBLC-DAFODLJHSA-N 0 0 196.250 0.270 10 0 ACAERN Cc1ccc(CNC(=O)CO)cc1C 258759962 573530559 /nfs/dbraw/zinc/53/05/59/573530559.db2.gz HCQGHKRDTYEBCE-UHFFFAOYSA-N 0 0 193.246 0.912 10 0 ACAERN Nc1cnc2c(C3CCC3)nnn2c1 257828045 573530566 /nfs/dbraw/zinc/53/05/66/573530566.db2.gz IEIWOEAJUIEVMP-UHFFFAOYSA-N 0 0 189.222 0.974 10 0 ACAERN CC(C)Oc1nc(C=O)n(C)n1 107331724 573530578 /nfs/dbraw/zinc/53/05/78/573530578.db2.gz NTWVFGOVTJAHAB-UHFFFAOYSA-N 0 0 169.184 0.415 10 0 ACAERN C[C@@H]1CCN=C1/C=C/C(N)=O 238429794 573530589 /nfs/dbraw/zinc/53/05/89/573530589.db2.gz MCCNLKUIDHUDRN-YRFDSLTASA-N 0 0 152.197 0.509 10 0 ACAERN CC[C@H](F)COC(=O)[C@H](C)O 307863605 572663106 /nfs/dbraw/zinc/66/31/06/572663106.db2.gz IKDNYXBIPNBDAA-WDSKDSINSA-N 0 0 164.176 0.659 10 0 ACAERN CNc1nnc(C=O)n1C(C)C 107331233 573530628 /nfs/dbraw/zinc/53/06/28/573530628.db2.gz OOGXCGPAFKPUND-UHFFFAOYSA-N 0 0 168.200 0.713 10 0 ACAERN COC(=O)[C@@H](CO)c1ccc(O)cc1 258051499 573530633 /nfs/dbraw/zinc/53/06/33/573530633.db2.gz BODCHFXTFJMOIA-VIFPVBQESA-N 0 0 196.202 0.641 10 0 ACAERN CS[C@H]1CC[C@@]([NH3+])(C(N)=O)C1 86630960 573530642 /nfs/dbraw/zinc/53/06/42/573530642.db2.gz ZWGHHCNNTREMMZ-FSPLSTOPSA-N 0 0 174.269 0.085 10 0 ACAERN NC(=[NH2+])c1c[nH]c(=O)c(Cl)c1 107333138 573530657 /nfs/dbraw/zinc/53/06/57/573530657.db2.gz DPIIDJRPIUJQJF-UHFFFAOYSA-N 0 0 171.587 0.725 10 0 ACAERN C[C@](C[NH3+])(CC(=O)[O-])c1cccnc1 85113869 572663329 /nfs/dbraw/zinc/66/33/29/572663329.db2.gz HNKCFBXKMIVAON-SNVBAGLBSA-N 0 0 194.234 0.773 10 0 ACAERN CCc1c(C)c(N)cc(=O)n1C 74337834 572663352 /nfs/dbraw/zinc/66/33/52/572663352.db2.gz REQNIUFIYVFMSW-UHFFFAOYSA-N 0 0 166.224 0.838 10 0 ACAERN COc1ccc(OC(=O)C=O)cc1 238383739 572663361 /nfs/dbraw/zinc/66/33/61/572663361.db2.gz HSVWDAVCRSLIKG-UHFFFAOYSA-N 0 0 180.159 0.800 10 0 ACAERN C[C@@H]1Oc2[nH]ccc2C(=O)[C@H]1N 74338075 572663393 /nfs/dbraw/zinc/66/33/93/572663393.db2.gz BMMQWCBBVYQIRO-NJGYIYPDSA-N 0 0 166.180 0.306 10 0 ACAERN C[C@@](C[NH3+])(CC(=O)[O-])c1ccncc1 85114006 572663411 /nfs/dbraw/zinc/66/34/11/572663411.db2.gz CWBFACDFBHMIDQ-JTQLQIEISA-N 0 0 194.234 0.773 10 0 ACAERN CCON[C@@H](C)C(=O)OC 70267932 572673952 /nfs/dbraw/zinc/67/39/52/572673952.db2.gz OQKKXINWKDTWEU-YFKPBYRVSA-N 0 0 147.174 0.089 10 0 ACAERN C[C@@H](CCCO)OC=O 238430349 573530669 /nfs/dbraw/zinc/53/06/69/573530669.db2.gz AIIDYJSPYLCBAU-LURJTMIESA-N 0 0 132.159 0.320 10 0 ACAERN CCOC(=O)c1nnc(OC)s1 87686654 572676633 /nfs/dbraw/zinc/67/66/33/572676633.db2.gz GFYHYUIESOUFJF-UHFFFAOYSA-N 0 0 188.208 0.723 10 0 ACAERN O=C1NC[C@@H]([C@@H]2CCCS2)O1 258059449 573530725 /nfs/dbraw/zinc/53/07/25/573530725.db2.gz AOTHZLZMZVMOSX-WDSKDSINSA-N 0 0 173.237 0.990 10 0 ACAERN COC[C@H](O)CSC[C@H](C)CO 85138465 572678093 /nfs/dbraw/zinc/67/80/93/572678093.db2.gz SXRKDROPPJBZAZ-SFYZADRCSA-N 0 0 194.296 0.355 10 0 ACAERN CC[C@@H](O)C(OC)[C@H](O)CC 307866833 572678126 /nfs/dbraw/zinc/67/81/26/572678126.db2.gz GPPQWGSEFDWFCL-RNFRBKRXSA-N 0 0 162.229 0.543 10 0 ACAERN CC(=O)NCCSC[C@@H](C)CO 85139292 572678128 /nfs/dbraw/zinc/67/81/28/572678128.db2.gz CIHQJRKLWMXXMT-ZETCQYMHSA-N 0 0 191.296 0.484 10 0 ACAERN C[C@H](C1CC1)n1[nH]c(=O)cc1N 48611117 572678136 /nfs/dbraw/zinc/67/81/36/572678136.db2.gz NXTZGUYXMNWTBT-RXMQYKEDSA-N 0 0 167.212 0.730 10 0 ACAERN CC[C@H](CCOC)NC(C)=O 307866394 572678142 /nfs/dbraw/zinc/67/81/42/572678142.db2.gz JKKXCUOWAMELAX-MRVPVSSYSA-N 0 0 159.229 0.938 10 0 ACAERN CCn1ncc([C@@H]([NH3+])CO)c1C 107331936 573531358 /nfs/dbraw/zinc/53/13/58/573531358.db2.gz RTCBOSIGAKASSI-QMMMGPOBSA-N 0 0 169.228 0.204 10 0 ACAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H]([NH+](C)C)C1 86625550 573531390 /nfs/dbraw/zinc/53/13/90/573531390.db2.gz SVUTWPPAGUYRTR-APPZFPTMSA-N 0 0 186.255 0.143 10 0 ACAERN [NH3+][C@@]1(C(=O)[O-])CC[C@@H](OC2CCC2)C1 86629074 573531412 /nfs/dbraw/zinc/53/14/12/573531412.db2.gz HNXYPYJUEIHJMP-SCZZXKLOSA-N 0 0 199.250 0.890 10 0 ACAERN C[C@H](O)[C@](C)(O)c1ccccn1 238429355 573531416 /nfs/dbraw/zinc/53/14/16/573531416.db2.gz MXPAXMXVYSBSAV-CBAPKCEASA-N 0 0 167.208 0.670 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CC[C@H](OC2CCC2)C1 86629073 573531436 /nfs/dbraw/zinc/53/14/36/573531436.db2.gz HNXYPYJUEIHJMP-WCBMZHEXSA-N 0 0 199.250 0.890 10 0 ACAERN C[NH2+]Cc1oc(N(C)C)nc1C 107331788 573531467 /nfs/dbraw/zinc/53/14/67/573531467.db2.gz BZMRVRNOLCBQFQ-UHFFFAOYSA-N 0 0 169.228 0.768 10 0 ACAERN C=C1OC(=O)C(=O)C1OC 238430217 573531470 /nfs/dbraw/zinc/53/14/70/573531470.db2.gz YTQUSOLIMPYGHC-UHFFFAOYSA-N 0 0 142.110 0.473 10 0 ACAERN COC(=O)[C@]1([NH3+])CC[C@@H](SC)C1 86630917 573531478 /nfs/dbraw/zinc/53/14/78/573531478.db2.gz FRZQZOYXNMLUMN-SVRRBLITSA-N 0 0 189.280 0.772 10 0 ACAERN NOC[C@@H]1Cc2c(O)cccc2N1 258052388 573531491 /nfs/dbraw/zinc/53/14/91/573531491.db2.gz FULHGONICSBGKJ-LURJTMIESA-N 0 0 180.207 0.619 10 0 ACAERN C[C@@]1([C@@H]2CCCCO2)CNC(=O)CO1 258754543 573531492 /nfs/dbraw/zinc/53/14/92/573531492.db2.gz ZTHRKXCYXGQNND-WPRPVWTQSA-N 0 0 199.250 0.461 10 0 ACAERN O=C1CC[C@]2(CO)CCCCN12 258052297 573531571 /nfs/dbraw/zinc/53/15/71/573531571.db2.gz RLOVMKSLKIXSHS-VIFPVBQESA-N 0 0 169.224 0.524 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](OC)C1 86628099 573531607 /nfs/dbraw/zinc/53/16/07/573531607.db2.gz IMONCTOLCOQULV-POYBYMJQSA-N 0 0 173.212 0.228 10 0 ACAERN COC(=O)[C@@](C)(O)c1cncc(F)c1 234534734 572680585 /nfs/dbraw/zinc/68/05/85/572680585.db2.gz CPLAJMYWYVZKHC-VIFPVBQESA-N 0 0 199.181 0.601 10 0 ACAERN COC(=O)/C=C\[C@H](C)[C@H](C)O 307868002 572680589 /nfs/dbraw/zinc/68/05/89/572680589.db2.gz HJBOJEYYMMHPKM-WDBURRJTSA-N 0 0 158.197 0.733 10 0 ACAERN COCCOCc1nnc(N)s1 87692670 572680599 /nfs/dbraw/zinc/68/05/99/572680599.db2.gz NFMNNZYAXHUXMZ-UHFFFAOYSA-N 0 0 189.240 0.283 10 0 ACAERN CCC(=O)N[C@H]1C[C@H]2CC[C@@H]1O2 87689836 572680607 /nfs/dbraw/zinc/68/06/07/572680607.db2.gz ISQVUKQSGVTVCP-CSMHCCOUSA-N 0 0 169.224 0.833 10 0 ACAERN O=C([O-])CCCC[NH2+]C1COC1 236416724 572680611 /nfs/dbraw/zinc/68/06/11/572680611.db2.gz JJPWONSHFDRZKA-UHFFFAOYSA-N 0 0 173.212 0.230 10 0 ACAERN Cc1nnc([C@@H]2CCOC2)[nH]1 48628218 572680616 /nfs/dbraw/zinc/68/06/16/572680616.db2.gz XTJXFVJYGNCNJE-ZCFIWIBFSA-N 0 0 153.185 0.617 10 0 ACAERN O=C(Cc1ccon1)OCCF 308093883 572680629 /nfs/dbraw/zinc/68/06/29/572680629.db2.gz WHFPGNUMBZUPSQ-UHFFFAOYSA-N 0 0 173.143 0.730 10 0 ACAERN O=C(NCc1cn[nH]c1)[C@H]1CCOC1 48628451 572680702 /nfs/dbraw/zinc/68/07/02/572680702.db2.gz SFIMWDOIOSCKFE-QMMMGPOBSA-N 0 0 195.222 0.062 10 0 ACAERN CC(=O)O[C@H](C)/C=C/CCO 238407712 572680713 /nfs/dbraw/zinc/68/07/13/572680713.db2.gz SWHAKHHVHQYYRP-OHCKJTPYSA-N 0 0 158.197 0.877 10 0 ACAERN C/C=C/C(=O)N[C@H]1C[C@H]2CC[C@@H]1O2 87689834 572680749 /nfs/dbraw/zinc/68/07/49/572680749.db2.gz HFSOGYPHGKQZJQ-OHLWLDQVSA-N 0 0 181.235 0.999 10 0 ACAERN CCc1nnc([C@@H]2C[C@@H](OC)C[NH2+]2)[nH]1 48630939 572680763 /nfs/dbraw/zinc/68/07/63/572680763.db2.gz BXTWTZNJEIADRE-RQJHMYQMSA-N 0 0 196.254 0.417 10 0 ACAERN CCc1nnc([C@H]2C[C@@H](OC)C[NH2+]2)[nH]1 48630940 572680791 /nfs/dbraw/zinc/68/07/91/572680791.db2.gz BXTWTZNJEIADRE-RNFRBKRXSA-N 0 0 196.254 0.417 10 0 ACAERN S=C1N=NC([C@@H]2CCOC2)N1 48628234 572680801 /nfs/dbraw/zinc/68/08/01/572680801.db2.gz PVJLJPGNJONDOX-SCSAIBSYSA-N 0 0 171.225 0.597 10 0 ACAERN O=C1O[C@H]2CCC[C@@H]2CN1CCCO 257828776 573531651 /nfs/dbraw/zinc/53/16/51/573531651.db2.gz GPRWNDODLBIFOY-BDAKNGLRSA-N 0 0 199.250 0.990 10 0 ACAERN C[C@H](CSC[C@H](C)CO)C(N)=O 85138613 572680844 /nfs/dbraw/zinc/68/08/44/572680844.db2.gz OOEKNLVQYCGEHO-RNFRBKRXSA-N 0 0 191.296 0.469 10 0 ACAERN Cc1nnc(C[NH2+]C2CC2)[nH]1 48630611 572680855 /nfs/dbraw/zinc/68/08/55/572680855.db2.gz VZEFCJOWJLEFKL-UHFFFAOYSA-N 0 0 152.201 0.365 10 0 ACAERN O=C(NCc1cn[nH]c1)[C@@H]1CCOC1 48628449 572680877 /nfs/dbraw/zinc/68/08/77/572680877.db2.gz SFIMWDOIOSCKFE-MRVPVSSYSA-N 0 0 195.222 0.062 10 0 ACAERN C[C@H](C1C=CC=C1)[C@H](O)CO 238429374 573531674 /nfs/dbraw/zinc/53/16/74/573531674.db2.gz AQINVPOIOGABMA-VXNVDRBHSA-N 0 0 154.209 0.718 10 0 ACAERN Cc1cc(O)cc([C@@H]([NH3+])CO)c1F 258059247 573531701 /nfs/dbraw/zinc/53/17/01/573531701.db2.gz LFXVKODNPJFDED-QMMMGPOBSA-N 0 0 185.198 0.832 10 0 ACAERN Cn1nncc1[C@H](O)C1=COCCC1 307623506 572700498 /nfs/dbraw/zinc/70/04/98/572700498.db2.gz DYUOEKZBEYKGTB-SECBINFHSA-N 0 0 195.222 0.543 10 0 ACAERN CC(=O)[C@@H](C)CNC(=S)N(C)C 238419487 572700505 /nfs/dbraw/zinc/70/05/05/572700505.db2.gz PPFGOVCJDFHXQJ-LURJTMIESA-N 0 0 188.296 0.648 10 0 ACAERN CC1(C)OCC[C@@H](CCO)O1 196860634 572700512 /nfs/dbraw/zinc/70/05/12/572700512.db2.gz WIBQXQZIIZKUBT-SSDOTTSWSA-N 0 0 160.213 0.910 10 0 ACAERN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])c1cncn1C 85182814 572700513 /nfs/dbraw/zinc/70/05/13/572700513.db2.gz JEKVISYGHHPLSG-RNFRBKRXSA-N 0 0 197.238 0.326 10 0 ACAERN Cc1oc(CCO)nc1[C@H]1CCC[NH2+]1 258058402 573531932 /nfs/dbraw/zinc/53/19/32/573531932.db2.gz KMWYYVCSJCLSCA-MRVPVSSYSA-N 0 0 196.250 0.942 10 0 ACAERN Cn1cnc2cccc(CON)c21 258052286 573531944 /nfs/dbraw/zinc/53/19/44/573531944.db2.gz RLKAOXRNYAQFMR-UHFFFAOYSA-N 0 0 177.207 0.964 10 0 ACAERN CN(CC1(C)CC1)S(C)(=O)=O 220430464 573531956 /nfs/dbraw/zinc/53/19/56/573531956.db2.gz HVSFPPNDXRGXRJ-UHFFFAOYSA-N 0 0 177.269 0.678 10 0 ACAERN COC(=O)[C@@]1([NH3+])CC[C@@H](SC)C1 86630920 573535369 /nfs/dbraw/zinc/53/53/69/573535369.db2.gz FRZQZOYXNMLUMN-HTRCEHHLSA-N 0 0 189.280 0.772 10 0 ACAERN C[C@H]([NH3+])c1cccc(C(=O)[O-])c1N 238430677 573535393 /nfs/dbraw/zinc/53/53/93/573535393.db2.gz SDVUOLYPSTZXHC-YFKPBYRVSA-N 0 0 180.207 0.987 10 0 ACAERN C[C@@H]1CCC(=O)N2[C@H]1CC[C@@H]2CO 238434092 573535400 /nfs/dbraw/zinc/53/54/00/573535400.db2.gz SVPLGJYALLTQGO-HLTSFMKQSA-N 0 0 183.251 0.768 10 0 ACAERN CCCN1C(=O)CCN1CCCO 257828619 573535419 /nfs/dbraw/zinc/53/54/19/573535419.db2.gz IMLGMNRFEAZXSY-UHFFFAOYSA-N 0 0 186.255 0.228 10 0 ACAERN CN(C)[C@@H](c1ccc[nH]1)[C@@H]([NH3+])C(=O)[O-] 259494123 573535481 /nfs/dbraw/zinc/53/54/81/573535481.db2.gz LIUOZXBCIDXORN-SFYZADRCSA-N 0 0 197.238 0.029 10 0 ACAERN CCCS[C@H]([NH3+])CO 259104303 573535485 /nfs/dbraw/zinc/53/54/85/573535485.db2.gz ACVLCXSJDREEKB-YFKPBYRVSA-N 0 0 135.232 0.407 10 0 ACAERN CC(C)SC[C@@](C)([NH3+])C(=O)[O-] 45594490 573535494 /nfs/dbraw/zinc/53/54/94/573535494.db2.gz ZRBBFADVPJQXFF-SSDOTTSWSA-N 0 0 177.269 0.930 10 0 ACAERN C[C@@H]1S[C@@H]1C[C@@H]([NH3+])C(=O)[O-] 238430474 573535506 /nfs/dbraw/zinc/53/55/06/573535506.db2.gz KUYNDOOSKGGDRI-VPENINKCSA-N 0 0 161.226 0.292 10 0 ACAERN NOCCOc1cccnc1 258055381 573535507 /nfs/dbraw/zinc/53/55/07/573535507.db2.gz UWXHVSVZMGXCPW-UHFFFAOYSA-N 0 0 154.169 0.351 10 0 ACAERN CCO[C@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 86628549 573535509 /nfs/dbraw/zinc/53/55/09/573535509.db2.gz NKPBZOXVAINMOE-XPUUQOCRSA-N 0 0 173.212 0.358 10 0 ACAERN C[C@@H]1CC[C@@H]([C@@H](C)O)C1=O 238434169 573535511 /nfs/dbraw/zinc/53/55/11/573535511.db2.gz INDQFDLIDGAPRG-QYNIQEEDSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@H]([NH2+]C1(CO)CC1)[C@H](C)C(=O)[O-] 126417329 573535513 /nfs/dbraw/zinc/53/55/13/573535513.db2.gz SECFRBLGQUYPLX-BQBZGAKWSA-N 0 0 187.239 0.210 10 0 ACAERN CC(=O)CN1O[C@H](C2CCC2)CC1=O 257828920 573535530 /nfs/dbraw/zinc/53/55/30/573535530.db2.gz IMLPZKMRCNIBAS-VIFPVBQESA-N 0 0 197.234 0.908 10 0 ACAERN CN(C)[C@H](c1ccc[nH]1)[C@@H]([NH3+])C(=O)[O-] 259494121 573535538 /nfs/dbraw/zinc/53/55/38/573535538.db2.gz LIUOZXBCIDXORN-HTQZYQBOSA-N 0 0 197.238 0.029 10 0 ACAERN C[C@@H]([NH3+])Cc1cc(N)ccc1C(=O)[O-] 238430484 573535547 /nfs/dbraw/zinc/53/55/47/573535547.db2.gz FATZLXYOCPEMIV-ZCFIWIBFSA-N 0 0 194.234 0.857 10 0 ACAERN CNC(NC)c1ccc[nH]1 259104582 573535554 /nfs/dbraw/zinc/53/55/54/573535554.db2.gz ALTMLJYAFYZGIS-UHFFFAOYSA-N 0 0 139.202 0.452 10 0 ACAERN CCc1nn(C)c(OC)c1CO 258055195 573535589 /nfs/dbraw/zinc/53/55/89/573535589.db2.gz UUKLWBJMSLIXCJ-UHFFFAOYSA-N 0 0 170.212 0.483 10 0 ACAERN Cc1ncc(CO)c([C@H](C)O)c1O 238434035 573535598 /nfs/dbraw/zinc/53/55/98/573535598.db2.gz FVEOGYNAPBXVEW-LURJTMIESA-N 0 0 183.207 0.641 10 0 ACAERN CCCO[C@@H]1CC[C@]([NH3+])(C(=O)[O-])C1 86628766 573535605 /nfs/dbraw/zinc/53/56/05/573535605.db2.gz AJAUAWPFJJWTHH-VXNVDRBHSA-N 0 0 187.239 0.748 10 0 ACAERN NC(=O)[C@]1([NH3+])CC[C@@H](OC2CCC2)C1 86629011 573535611 /nfs/dbraw/zinc/53/56/11/573535611.db2.gz GZPXDGZADUTJOS-SCZZXKLOSA-N 0 0 198.266 0.291 10 0 ACAERN O=C1O[C@@H]2CCC[C@H]2CN1CCCO 257828777 573535632 /nfs/dbraw/zinc/53/56/32/573535632.db2.gz GPRWNDODLBIFOY-DTWKUNHWSA-N 0 0 199.250 0.990 10 0 ACAERN C[C@H](CCO)C(=O)[C@H](C)CCO 238433181 572703612 /nfs/dbraw/zinc/70/36/12/572703612.db2.gz ZCLCSYWWZAXPMH-HTQZYQBOSA-N 0 0 174.240 0.593 10 0 ACAERN O=Cc1cn(CC[C@H]2CCCO2)nn1 85271610 572720124 /nfs/dbraw/zinc/72/01/24/572720124.db2.gz ACNRSAGEVJJAJU-SECBINFHSA-N 0 0 195.222 0.660 10 0 ACAERN C[C@H]([NH2+]C1(CO)CC1)[C@@H](C)C(=O)[O-] 126417569 573535671 /nfs/dbraw/zinc/53/56/71/573535671.db2.gz SECFRBLGQUYPLX-RQJHMYQMSA-N 0 0 187.239 0.210 10 0 ACAERN CC(=O)CC(=O)SC[C@H](C)O 238445900 572721655 /nfs/dbraw/zinc/72/16/55/572721655.db2.gz QVSLDHRFWSIQLP-LURJTMIESA-N 0 0 176.237 0.606 10 0 ACAERN C[C@@H]([NH3+])CSC/C=C/C(=O)[O-] 85309094 572721684 /nfs/dbraw/zinc/72/16/84/572721684.db2.gz VDHTWOVFKFTMPX-YRFDSLTASA-N 0 0 175.253 0.708 10 0 ACAERN CCCC[C@@H](C)n1nnnc1C[NH3+] 54746487 572721702 /nfs/dbraw/zinc/72/17/02/572721702.db2.gz OJCQJPAWMFSVIB-SSDOTTSWSA-N 0 0 183.259 0.883 10 0 ACAERN CCOc1nc(C)ncc1C(N)=[NH2+] 107340495 573535682 /nfs/dbraw/zinc/53/56/82/573535682.db2.gz APCAQBNIYAODMO-UHFFFAOYSA-N 0 0 180.211 0.468 10 0 ACAERN C[C@@H]1C[C@@H](O)N=C2SCCN21 238430957 573535683 /nfs/dbraw/zinc/53/56/83/573535683.db2.gz NMOPEJJCSLZKLO-PHDIDXHHSA-N 0 0 172.253 0.502 10 0 ACAERN Cn1[nH]c2c(C=O)cccc2c1=O 257828622 573535705 /nfs/dbraw/zinc/53/57/05/573535705.db2.gz IMNFNSBGHPNNNK-UHFFFAOYSA-N 0 0 176.175 0.679 10 0 ACAERN C[C@H](O)CN(C)c1ncc(C=O)cn1 126407040 573535713 /nfs/dbraw/zinc/53/57/13/573535713.db2.gz QTNLVGHFPXEBPC-ZETCQYMHSA-N 0 0 195.222 0.106 10 0 ACAERN CCCC[C@@]1(O)CCS(=O)(=O)C1 83504083 573535727 /nfs/dbraw/zinc/53/57/27/573535727.db2.gz YPCZHHRCKYWGIF-MRVPVSSYSA-N 0 0 192.280 0.726 10 0 ACAERN CNOCCc1ccncc1 258053223 573535741 /nfs/dbraw/zinc/53/57/41/573535741.db2.gz URLPCHZOKYFUSS-UHFFFAOYSA-N 0 0 152.197 0.775 10 0 ACAERN C[C@H](CO)Cc1ccn(C)n1 124597960 573535754 /nfs/dbraw/zinc/53/57/54/573535754.db2.gz CPLMOQBGXJMTSO-ZETCQYMHSA-N 0 0 154.213 0.591 10 0 ACAERN COc1ccncc1[C@H]([NH3+])C(=O)[O-] 107343739 573536195 /nfs/dbraw/zinc/53/61/95/573536195.db2.gz ANZPDVUJZPDDDG-ZETCQYMHSA-N 0 0 182.179 0.175 10 0 ACAERN O=c1cc(C2CC2)nc2n1CCN2 107336194 573536229 /nfs/dbraw/zinc/53/62/29/573536229.db2.gz FKGWSZGTMPBCSG-UHFFFAOYSA-N 0 0 177.207 0.546 10 0 ACAERN C[C@@H]([NH2+]C1(CO)CC1)[C@@H](C)C(=O)[O-] 126417115 573536245 /nfs/dbraw/zinc/53/62/45/573536245.db2.gz SECFRBLGQUYPLX-RNFRBKRXSA-N 0 0 187.239 0.210 10 0 ACAERN CCCS(=O)(=O)[C@H](CC)C[NH2+]C 259104260 573536248 /nfs/dbraw/zinc/53/62/48/573536248.db2.gz ABZVQAYRUIVKRL-MRVPVSSYSA-N 0 0 193.312 0.809 10 0 ACAERN CONCc1ccc(F)c(CO)c1 258053769 573536303 /nfs/dbraw/zinc/53/63/03/573536303.db2.gz KWQYLSUKYYSUGK-UHFFFAOYSA-N 0 0 185.198 0.969 10 0 ACAERN CC(C)Oc1nccc(C(N)=[NH2+])n1 107340467 573536329 /nfs/dbraw/zinc/53/63/29/573536329.db2.gz QUVRIGABKOASAN-UHFFFAOYSA-N 0 0 180.211 0.548 10 0 ACAERN CC1(C)CN=C(NC#N)NC1 224259593 573536343 /nfs/dbraw/zinc/53/63/43/573536343.db2.gz PQYQSBAPSZBOPJ-UHFFFAOYSA-N 0 0 152.201 0.042 10 0 ACAERN CCc1cnn(-c2cc(N)ncn2)c1 402070200 573536348 /nfs/dbraw/zinc/53/63/48/573536348.db2.gz OHPDSFGLBQBFCR-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN Cn1nc(C(F)(F)F)nc1C[NH3+] 107339840 573536374 /nfs/dbraw/zinc/53/63/74/573536374.db2.gz SKNITZFAADHFDK-UHFFFAOYSA-N 0 0 180.133 0.293 10 0 ACAERN CC(C)C(=O)[C@H]1CN(C)CCN1C 86640700 573536377 /nfs/dbraw/zinc/53/63/77/573536377.db2.gz IKIFIBBODXMQEN-SECBINFHSA-N 0 0 184.283 0.457 10 0 ACAERN CCC[C@H](C)[NH2+]C[C@@](C)(O)C(=O)[O-] 130313416 573536394 /nfs/dbraw/zinc/53/63/94/573536394.db2.gz VJYGQCBZPMBDQN-IONNQARKSA-N 0 0 189.255 0.600 10 0 ACAERN CNCS(=O)(=O)C1CCCCC1 259104439 573536395 /nfs/dbraw/zinc/53/63/95/573536395.db2.gz AFURTHRMRAADGG-UHFFFAOYSA-N 0 0 191.296 0.911 10 0 ACAERN CCCS(=O)(=O)[C@@H](CO)C(C)C 259104202 573536444 /nfs/dbraw/zinc/53/64/44/573536444.db2.gz AABHKQPFNILKEF-QMMMGPOBSA-N 0 0 194.296 0.828 10 0 ACAERN C[C@@H](O)[C@@H]1CCCCNC1=O 238433776 573536451 /nfs/dbraw/zinc/53/64/51/573536451.db2.gz QSVHXDCJASEGPW-RQJHMYQMSA-N 0 0 157.213 0.284 10 0 ACAERN CNOCC[C@@H]1CCCS1(=O)=O 257829661 573536563 /nfs/dbraw/zinc/53/65/63/573536563.db2.gz ISHOESLMNMGNGT-ZETCQYMHSA-N 0 0 193.268 0.105 10 0 ACAERN CC[C@@H](C)C(=O)[C@H]1CN(C)CCN1C 86640717 573536565 /nfs/dbraw/zinc/53/65/65/573536565.db2.gz KDLOFDSWNUDAQQ-NXEZZACHSA-N 0 0 198.310 0.847 10 0 ACAERN OCCCc1ncc(CCO)o1 258055542 573536568 /nfs/dbraw/zinc/53/65/68/573536568.db2.gz LDFPFOSHPZYYSD-UHFFFAOYSA-N 0 0 171.196 0.134 10 0 ACAERN NC(=O)[C@H]1C[C@@H](CC2CC2)CC[NH2+]1 236286743 573536574 /nfs/dbraw/zinc/53/65/74/573536574.db2.gz ONOHDNVKVMMJGK-RKDXNWHRSA-N 0 0 182.267 0.640 10 0 ACAERN C[C@H]([NH3+])Cc1ccc(C(=O)[O-])c(O)c1 238431357 573536637 /nfs/dbraw/zinc/53/66/37/573536637.db2.gz NTUIYOITJOEJHN-LURJTMIESA-N 0 0 195.218 0.980 10 0 ACAERN CCc1nc(OC)cc(C(N)=[NH2+])n1 107340479 573536638 /nfs/dbraw/zinc/53/66/38/573536638.db2.gz ATCMCGONCKIKBK-UHFFFAOYSA-N 0 0 180.211 0.332 10 0 ACAERN CO[P@]1(=O)CC[C@@](C)(O)[C@@H]1O 238430494 573536661 /nfs/dbraw/zinc/53/66/61/573536661.db2.gz WDOJMNHGSLVUTK-WHHMAUIRSA-N 0 0 180.140 0.384 10 0 ACAERN COC(=O)[C@@H](C)N[C@@H](C)C[NH+](C)C 130327307 573536684 /nfs/dbraw/zinc/53/66/84/573536684.db2.gz YOWIWBDWUCYMFX-JGVFFNPUSA-N 0 0 188.271 0.088 10 0 ACAERN OC[C@]1(O)CCc2ccc(O)cc2C1 257829262 573536696 /nfs/dbraw/zinc/53/66/96/573536696.db2.gz IRPWDUKBQUKACI-NSHDSACASA-N 0 0 194.230 0.604 10 0 ACAERN C[C@H](CO)COC(=O)C1CC1 307902116 572747402 /nfs/dbraw/zinc/74/74/02/572747402.db2.gz OCINKJOWTMATNM-ZCFIWIBFSA-N 0 0 158.197 0.568 10 0 ACAERN CC[C@H]1CN[C@H](C(=O)OC)CS1 83534319 573541497 /nfs/dbraw/zinc/54/14/97/573541497.db2.gz BVJSDPJZJRFPNB-BQBZGAKWSA-N 0 0 189.280 0.643 10 0 ACAERN NOCCc1ccc2c[nH]nc2c1 258056436 573541506 /nfs/dbraw/zinc/54/15/06/573541506.db2.gz SBOJAQIKYPYDQG-UHFFFAOYSA-N 0 0 177.207 0.996 10 0 ACAERN CCN1CCO[C@H](c2noc(N)n2)C1 86653637 573541565 /nfs/dbraw/zinc/54/15/65/573541565.db2.gz QDNDQDODWVMNDW-LURJTMIESA-N 0 0 198.226 0.045 10 0 ACAERN C[C@@H]1CCC(=O)[C@@H](O)[C@@H]1C 238434647 573541568 /nfs/dbraw/zinc/54/15/68/573541568.db2.gz AWXQUYFJBCJRCJ-JKMUOGBPSA-N 0 0 142.198 0.982 10 0 ACAERN NC(=O)[C@H](NC1CC1)c1cscn1 126464426 573541588 /nfs/dbraw/zinc/54/15/88/573541588.db2.gz WPPDUIGFWCAYSF-SSDOTTSWSA-N 0 0 197.263 0.422 10 0 ACAERN CCO[C@H](CC)C(=O)c1cn(C)nn1 308619650 573541617 /nfs/dbraw/zinc/54/16/17/573541617.db2.gz URCNZCDOSOKYJF-MRVPVSSYSA-N 0 0 197.238 0.813 10 0 ACAERN Nc1nsc(C[C@H]2CCCO2)n1 83525752 573541637 /nfs/dbraw/zinc/54/16/37/573541637.db2.gz RBHFXGHQMMGIBB-RXMQYKEDSA-N 0 0 185.252 0.842 10 0 ACAERN COC(=O)C[C@@H]1CO[C@H](C)C[C@@H]1O 259501194 573541720 /nfs/dbraw/zinc/54/17/20/573541720.db2.gz ATHIKLYLTWERQZ-PRJMDXOYSA-N 0 0 188.223 0.335 10 0 ACAERN C[C@H]1C[NH2+][C@@H](C(=O)[O-])CS1 83533666 573541728 /nfs/dbraw/zinc/54/17/28/573541728.db2.gz RATGEBOQZXMXJA-CRCLSJGQSA-N 0 0 161.226 0.165 10 0 ACAERN CN(C)c1ccn2c(C[NH3+])ncc2c1 107351821 573541738 /nfs/dbraw/zinc/54/17/38/573541738.db2.gz VIQQFURECCIEHU-UHFFFAOYSA-N 0 0 190.250 0.859 10 0 ACAERN CONCC[C@H]1CCCO1 83526882 573541749 /nfs/dbraw/zinc/54/17/49/573541749.db2.gz CKMQWEDHSFLHPW-SSDOTTSWSA-N 0 0 145.202 0.707 10 0 ACAERN Nc1nsc(C[C@@H]2CCCO2)n1 83525753 573541757 /nfs/dbraw/zinc/54/17/57/573541757.db2.gz RBHFXGHQMMGIBB-YFKPBYRVSA-N 0 0 185.252 0.842 10 0 ACAERN C[NH2+][C@H](C)C1(C(=O)[O-])CC1 259500416 573541783 /nfs/dbraw/zinc/54/17/83/573541783.db2.gz RYTKPQUWNNGXCT-RXMQYKEDSA-N 0 0 143.186 0.459 10 0 ACAERN CCOC(=O)/C=C\NC/C=C\CO 717476716 573541789 /nfs/dbraw/zinc/54/17/89/573541789.db2.gz OZUXPSSWHXGKNF-MRWCJKGFSA-N 0 0 185.223 0.201 10 0 ACAERN CSc1nc(=O)n(C)c(=S)[nH]1 238435340 573544210 /nfs/dbraw/zinc/54/42/10/573544210.db2.gz SIFLGWSXXJAVFK-UHFFFAOYSA-N 0 0 189.265 0.560 10 0 ACAERN CSc1nc(C)ncc1CO 238436449 573545547 /nfs/dbraw/zinc/54/55/47/573545547.db2.gz NCMSIFQPTHLSAM-UHFFFAOYSA-N 0 0 170.237 0.999 10 0 ACAERN O=C1CCC(N2CCCNC2=O)CC1 86662581 573545551 /nfs/dbraw/zinc/54/55/51/573545551.db2.gz SPZMRMBNEHHUEL-UHFFFAOYSA-N 0 0 196.250 0.913 10 0 ACAERN C[C@H](O)c1cc(C(N)=S)ccn1 238435602 573545555 /nfs/dbraw/zinc/54/55/55/573545555.db2.gz MQOOLGHNMOFSSV-YFKPBYRVSA-N 0 0 182.248 0.769 10 0 ACAERN C[C@H](NC=O)[C@H](O)c1ccoc1 238435612 573545563 /nfs/dbraw/zinc/54/55/63/573545563.db2.gz VWXFNQDFDOCROK-XPUUQOCRSA-N 0 0 169.180 0.448 10 0 ACAERN C[C@H](CO)[C@@H](O)C1=CCCOC1 238435803 573545582 /nfs/dbraw/zinc/54/55/82/573545582.db2.gz MJSIJCNCQUUYNA-VXNVDRBHSA-N 0 0 172.224 0.322 10 0 ACAERN Cc1ccc(N(CC(N)=O)N=O)cc1 238507547 572751716 /nfs/dbraw/zinc/75/17/16/572751716.db2.gz NUSZPDKMMXYOPR-UHFFFAOYSA-N 0 0 193.206 0.968 10 0 ACAERN CC[N@@H+]1CCC[C@](OC)(C(=O)[O-])C1 257824384 573545597 /nfs/dbraw/zinc/54/55/97/573545597.db2.gz GRWBYFKLVWKAMC-SECBINFHSA-N 0 0 187.239 0.572 10 0 ACAERN CC12CC(C1)NC2=O 257825472 573545612 /nfs/dbraw/zinc/54/56/12/573545612.db2.gz GOBSGZFGJCGGPB-UHFFFAOYSA-N 0 0 111.144 0.285 10 0 ACAERN COC(=O)C=CNC[C@@H]1CC[C@H](O)C1 308626989 573545613 /nfs/dbraw/zinc/54/56/13/573545613.db2.gz OCAQAGKNJYSKTN-KHTCFXRASA-N 0 0 199.250 0.424 10 0 ACAERN CC[C@@](C)(CO)N1C(=O)C=CC1=O 70889619 572754297 /nfs/dbraw/zinc/75/42/97/572754297.db2.gz JFJQJGLLOUXPKF-VIFPVBQESA-N 0 0 183.207 0.072 10 0 ACAERN C[C@@H](C[NH3+])[C@H](O)c1occc1C(=O)[O-] 308618681 573545662 /nfs/dbraw/zinc/54/56/62/573545662.db2.gz TXZPHBFZRXZIMD-FSPLSTOPSA-N 0 0 199.206 0.606 10 0 ACAERN Cc1nnc([C@@H]2CSCCN2)o1 257825518 573545879 /nfs/dbraw/zinc/54/58/79/573545879.db2.gz HCFXEELLNSUTSP-LURJTMIESA-N 0 0 185.252 0.756 10 0 ACAERN C[C@H](ON)[C@H]1CCCOC1 259500477 573545922 /nfs/dbraw/zinc/54/59/22/573545922.db2.gz QOUSBAYUDZVQQD-BQBZGAKWSA-N 0 0 145.202 0.692 10 0 ACAERN O=C([O-])[C@@H]1COC[C@@H]1[NH+]1CCCC1 86658701 573545952 /nfs/dbraw/zinc/54/59/52/573545952.db2.gz VBSFSLSLRBBSKU-SFYZADRCSA-N 0 0 185.223 0.182 10 0 ACAERN COC(=O)C[C@@H]1CO[C@@H](C)C[C@@H]1O 259501196 573545975 /nfs/dbraw/zinc/54/59/75/573545975.db2.gz ATHIKLYLTWERQZ-RNJXMRFFSA-N 0 0 188.223 0.335 10 0 ACAERN OC[C@H](O)CSC/C=C/Cl 86660735 573546007 /nfs/dbraw/zinc/54/60/07/573546007.db2.gz QEMAWVAZZOKZMJ-IPWVHJGXSA-N 0 0 182.672 0.825 10 0 ACAERN CCOC(=O)/C=C/NC/C=C\CO 717476717 573546025 /nfs/dbraw/zinc/54/60/25/573546025.db2.gz OZUXPSSWHXGKNF-QVXLNCAUSA-N 0 0 185.223 0.201 10 0 ACAERN Cn1c2c(cc(N)c1=O)CSCC2 257825262 573546062 /nfs/dbraw/zinc/54/60/62/573546062.db2.gz HCNXUGZTPLBYCP-UHFFFAOYSA-N 0 0 196.275 0.757 10 0 ACAERN Cc1nnc(CCNC(=O)N(C)C)o1 75358892 573546067 /nfs/dbraw/zinc/54/60/67/573546067.db2.gz YGKNLHAOIZEYFT-UHFFFAOYSA-N 0 0 198.226 0.192 10 0 ACAERN C[C@]1(C(=O)[O-])COC[C@H]1[NH+]1CCCC1 86658704 573546111 /nfs/dbraw/zinc/54/61/11/573546111.db2.gz UBDPAFBGJBWKJE-SCZZXKLOSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@@H](O)c1noc(-c2cncn2C)n1 235252280 572757908 /nfs/dbraw/zinc/75/79/08/572757908.db2.gz RPOQRTIRFZVJCN-RXMQYKEDSA-N 0 0 194.194 0.523 10 0 ACAERN CC[C@@H](CO)NC(=O)c1oncc1C 85502427 572757933 /nfs/dbraw/zinc/75/79/33/572757933.db2.gz BONSZTBHTMJZJS-ZETCQYMHSA-N 0 0 198.222 0.484 10 0 ACAERN CN(C(=O)CCO)C(C)(C)C 258766256 573546128 /nfs/dbraw/zinc/54/61/28/573546128.db2.gz HJKNJPJFPGBOKZ-UHFFFAOYSA-N 0 0 159.229 0.626 10 0 ACAERN O=c1[nH]c(Cl)ccc1O 198264846 573546131 /nfs/dbraw/zinc/54/61/31/573546131.db2.gz NSCKQMGUZSJNII-UHFFFAOYSA-N 0 0 145.545 0.734 10 0 ACAERN Cc1cnoc1C(=O)NC[C@H](C)CO 85502481 572757943 /nfs/dbraw/zinc/75/79/43/572757943.db2.gz MTKLBAMHJUMJLT-LURJTMIESA-N 0 0 198.222 0.341 10 0 ACAERN Cn1c(=S)[nH]c(N)c(N=O)c1=O 238523874 572757961 /nfs/dbraw/zinc/75/79/61/572757961.db2.gz AZMUCFFCAOYORC-UHFFFAOYSA-N 0 0 186.196 0.423 10 0 ACAERN CC[C@@H](C)NS(=O)(=O)CCF 393478379 572757965 /nfs/dbraw/zinc/75/79/65/572757965.db2.gz IJOVOIRQHWIJPQ-ZCFIWIBFSA-N 0 0 183.248 0.674 10 0 ACAERN C[C@H]1C(=O)NC(=O)C(Cl)=C1Cl 238436003 573546135 /nfs/dbraw/zinc/54/61/35/573546135.db2.gz IGYZZSXGGCANHS-UWTATZPHSA-N 0 0 194.017 0.968 10 0 ACAERN CC(C)C[C@@H](CO)[NH2+]CCC(=O)[O-] 40778234 573546160 /nfs/dbraw/zinc/54/61/60/573546160.db2.gz PZRYCSIVNFKSSW-QMMMGPOBSA-N 0 0 189.255 0.458 10 0 ACAERN CSCCOC(=O)C1COC1 307921450 572760173 /nfs/dbraw/zinc/76/01/73/572760173.db2.gz LNTFBBWEXMGAHO-UHFFFAOYSA-N 0 0 176.237 0.539 10 0 ACAERN COc1coc([C@@H]([NH3+])CC(=O)[O-])c1 308111238 572760226 /nfs/dbraw/zinc/76/02/26/572760226.db2.gz XLEYLMZFSMWPOO-LURJTMIESA-N 0 0 185.179 0.763 10 0 ACAERN CC/C(=C\C[NH2+][C@H](C)CO)C(=O)[O-] 308116042 572760243 /nfs/dbraw/zinc/76/02/43/572760243.db2.gz STROPVKEUJXZDP-VKDKVYATSA-N 0 0 187.239 0.378 10 0 ACAERN C/C=C/COC(=O)[C@@H](O)CC 307921458 572760268 /nfs/dbraw/zinc/76/02/68/572760268.db2.gz LOZMVENGPBTPIM-MZTFZBDOSA-N 0 0 158.197 0.877 10 0 ACAERN C/C=C\COC(=O)[C@H](O)CC 307921460 572760271 /nfs/dbraw/zinc/76/02/71/572760271.db2.gz LOZMVENGPBTPIM-YSCPKTQFSA-N 0 0 158.197 0.877 10 0 ACAERN COCCCOC1CC(=O)C1 85506102 572760273 /nfs/dbraw/zinc/76/02/73/572760273.db2.gz YPLUCOMTKJAXDQ-UHFFFAOYSA-N 0 0 158.197 0.771 10 0 ACAERN C/C=C/COC(=O)[C@H](O)CC 307921459 572760318 /nfs/dbraw/zinc/76/03/18/572760318.db2.gz LOZMVENGPBTPIM-OHCKJTPYSA-N 0 0 158.197 0.877 10 0 ACAERN Cc1cnoc1C(=O)NCC[C@@H](C)O 85502478 572760340 /nfs/dbraw/zinc/76/03/40/572760340.db2.gz PIGUYUILDLHGJR-SSDOTTSWSA-N 0 0 198.222 0.484 10 0 ACAERN COCC(=O)OC[C@H]1C[C@@H]1C 307921716 572760349 /nfs/dbraw/zinc/76/03/49/572760349.db2.gz LVITYHHTTZMWLG-NKWVEPMBSA-N 0 0 158.197 0.832 10 0 ACAERN NC(=S)CC(=O)NCCCF 307923219 572760354 /nfs/dbraw/zinc/76/03/54/572760354.db2.gz NPEOWRNGPOFERP-UHFFFAOYSA-N 0 0 178.232 0.138 10 0 ACAERN COCC(=O)OC[C@H]1C[C@H]1C 307921717 572760376 /nfs/dbraw/zinc/76/03/76/572760376.db2.gz LVITYHHTTZMWLG-RNFRBKRXSA-N 0 0 158.197 0.832 10 0 ACAERN C[C@H]1CCCC[C@H]1N1CCNCC1=O 70936790 572760377 /nfs/dbraw/zinc/76/03/77/572760377.db2.gz SKFIUDAFKYEVJX-VHSXEESVSA-N 0 0 196.294 0.997 10 0 ACAERN CO[C@H]1CCCC[C@@]12NC(=O)N=C2N 234829165 572760389 /nfs/dbraw/zinc/76/03/89/572760389.db2.gz XJIUEKSHMFJKBZ-IMTBSYHQSA-N 0 0 197.238 0.395 10 0 ACAERN OCCc1cnn(CC(F)(F)F)c1 307923264 572760390 /nfs/dbraw/zinc/76/03/90/572760390.db2.gz NUCJBLUCEGXUTE-UHFFFAOYSA-N 0 0 194.156 0.980 10 0 ACAERN CC[C@H](C(=O)OC)N(C)OC 307923186 572760402 /nfs/dbraw/zinc/76/04/02/572760402.db2.gz NKHBKEURBLCAGV-ZCFIWIBFSA-N 0 0 161.201 0.431 10 0 ACAERN OCCCc1nncc(C2CC2)n1 257830139 573554695 /nfs/dbraw/zinc/55/46/95/573554695.db2.gz JBYWHGJVNUXGAX-UHFFFAOYSA-N 0 0 179.223 0.674 10 0 ACAERN CCC[C@H](O)C[C@H](O)COC(C)=O 238262709 573549160 /nfs/dbraw/zinc/54/91/60/573549160.db2.gz AYQXSHNIUDVPLD-IUCAKERBSA-N 0 0 190.239 0.462 10 0 ACAERN O=C(c1ccc[nH]1)C1(CO)COC1 259119195 573549164 /nfs/dbraw/zinc/54/91/64/573549164.db2.gz LPBFZRLFZKUIGF-UHFFFAOYSA-N 0 0 181.191 0.206 10 0 ACAERN CN(C)c1ncccc1[C@@H]([NH3+])C(=O)[O-] 107361685 573549181 /nfs/dbraw/zinc/54/91/81/573549181.db2.gz GQNLSGAJOYMFPR-SSDOTTSWSA-N 0 0 195.222 0.232 10 0 ACAERN COc1ccccc1N(C)C(=O)C=O 258770862 573549215 /nfs/dbraw/zinc/54/92/15/573549215.db2.gz XDKBIVSMFKTIFN-UHFFFAOYSA-N 0 0 193.202 0.857 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H](F)C1CCCC1 257825612 573549287 /nfs/dbraw/zinc/54/92/87/573549287.db2.gz HEQJKACCKJJGAG-RNFRBKRXSA-N 0 0 175.203 0.927 10 0 ACAERN CCC[C@@H](OC)[C@@H]([NH3+])C(=O)[O-] 238262784 573549407 /nfs/dbraw/zinc/54/94/07/573549407.db2.gz QDWNZGOFERJDQK-PHDIDXHHSA-N 0 0 161.201 0.213 10 0 ACAERN C[C@]1(N)CS(=O)(=O)CCC1(F)F 257825711 573549409 /nfs/dbraw/zinc/54/94/09/573549409.db2.gz FQFVUEUMEOUSHK-YFKPBYRVSA-N 0 0 199.222 0.158 10 0 ACAERN COCCc1cnc(CN)o1 83554464 573549417 /nfs/dbraw/zinc/54/94/17/573549417.db2.gz XMJISNZFRPAXNR-UHFFFAOYSA-N 0 0 156.185 0.322 10 0 ACAERN COC(=O)C=CNC[C@@H](C)CCO 308111246 572761313 /nfs/dbraw/zinc/76/13/13/572761313.db2.gz XQAKJWZWLHTQNV-NHLYECAPSA-N 0 0 187.239 0.281 10 0 ACAERN C[C@@H](O)[C@@H](C)Sc1cncc(N)n1 235339031 572761319 /nfs/dbraw/zinc/76/13/19/572761319.db2.gz HUTLOZBWTXRBQG-PHDIDXHHSA-N 0 0 199.279 0.920 10 0 ACAERN COC(C)(C)[C@@H](O)Cc1cn(C)nn1 234570800 572761322 /nfs/dbraw/zinc/76/13/22/572761322.db2.gz JUJUBZZXLVETNW-QMMMGPOBSA-N 0 0 199.254 0.144 10 0 ACAERN C[C@@H]([NH2+]Cc1ccccc1N)C(=O)[O-] 85573273 572761324 /nfs/dbraw/zinc/76/13/24/572761324.db2.gz HTKQPWHHIAEJDO-SSDOTTSWSA-N 0 0 194.234 0.832 10 0 ACAERN COC[C@H](C)C[NH2+]C/C=C\C(=O)[O-] 308116018 572761337 /nfs/dbraw/zinc/76/13/37/572761337.db2.gz SNHDULHKUPQGCB-TUUFMJSCSA-N 0 0 187.239 0.499 10 0 ACAERN Nc1ccn(CCCn2cccn2)n1 70943966 572761345 /nfs/dbraw/zinc/76/13/45/572761345.db2.gz KMECBYRDYJGZQT-UHFFFAOYSA-N 0 0 191.238 0.752 10 0 ACAERN C[C@H]1CCC[C@@H](N2CCNCC2=O)C1 70936809 572761347 /nfs/dbraw/zinc/76/13/47/572761347.db2.gz ZKFXSMGXKPCOPB-VHSXEESVSA-N 0 0 196.294 0.997 10 0 ACAERN COC(C)(C)C1=N[C@@H](C(C)C)C(=O)N1 234568114 572761630 /nfs/dbraw/zinc/76/16/30/572761630.db2.gz DPRRMOWJFNEFBL-ZETCQYMHSA-N 0 0 198.266 0.964 10 0 ACAERN CCOC(=O)[C@H]1CNCc2ocnc21 259503263 573549435 /nfs/dbraw/zinc/54/94/35/573549435.db2.gz BAYGIGDASQQTDF-LURJTMIESA-N 0 0 196.206 0.425 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@H](F)C1CCCC1 257825614 573549444 /nfs/dbraw/zinc/54/94/44/573549444.db2.gz HEQJKACCKJJGAG-RQJHMYQMSA-N 0 0 175.203 0.927 10 0 ACAERN CNC(=O)CCn1ccc(CO)c1 85589467 572771795 /nfs/dbraw/zinc/77/17/95/572771795.db2.gz VFTSZXLTEKQZOD-UHFFFAOYSA-N 0 0 182.223 0.117 10 0 ACAERN CC(=O)c1ccnn1CCCO 308118713 572776692 /nfs/dbraw/zinc/77/66/92/572776692.db2.gz NUPVYESIKCKXEC-UHFFFAOYSA-N 0 0 168.196 0.468 10 0 ACAERN C[N@H+](/C=C\C(=O)[O-])[C@@H]1CCOC1 307927483 572776699 /nfs/dbraw/zinc/77/66/99/572776699.db2.gz RFFGAPRTWIRTAY-DQZUBPPWSA-N 0 0 171.196 0.305 10 0 ACAERN CCCN1C(=O)C[C@@H](CO)[C@@H]1C 259507023 573554673 /nfs/dbraw/zinc/55/46/73/573554673.db2.gz UFDOUZHTHMILET-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CCCN1C(=O)C[C@@H](CO)[C@H]1C 259507021 573554677 /nfs/dbraw/zinc/55/46/77/573554677.db2.gz UFDOUZHTHMILET-SFYZADRCSA-N 0 0 171.240 0.626 10 0 ACAERN O=C1NCO[C@@H]2CCC[C@@H]12 211908332 573554679 /nfs/dbraw/zinc/55/46/79/573554679.db2.gz ZAXPSCIJGITCPB-PHDIDXHHSA-N 0 0 141.170 0.259 10 0 ACAERN C/C=C\C(=O)N[C@H](C)[C@H](C)CO 307930424 572777903 /nfs/dbraw/zinc/77/79/03/572777903.db2.gz NNDNBRZUZDTGJL-ILFIBXKGSA-N 0 0 171.240 0.696 10 0 ACAERN CNO[C@@H]1CCCS1 258060686 573556926 /nfs/dbraw/zinc/55/69/26/573556926.db2.gz VFCSJMCGMNHVSX-YFKPBYRVSA-N 0 0 133.216 0.991 10 0 ACAERN Cn1ccc([C@@H](N)c2nccn2C)n1 83573527 573556928 /nfs/dbraw/zinc/55/69/28/573556928.db2.gz MKBREKFTZYLHFD-MRVPVSSYSA-N 0 0 191.238 0.202 10 0 ACAERN Cn1ccc([C@H](O)[C@H]2CCOC2)n1 83572267 573556944 /nfs/dbraw/zinc/55/69/44/573556944.db2.gz JZMFBVFYXZIJNE-IONNQARKSA-N 0 0 182.223 0.490 10 0 ACAERN C[C@@]12CCC(=O)[C@]1(O)CCC2=O 198298864 573556963 /nfs/dbraw/zinc/55/69/63/573556963.db2.gz CIEBSYMCCSNMFX-DTWKUNHWSA-N 0 0 168.192 0.450 10 0 ACAERN Cn1ccc(-c2ncc(C=O)cn2)n1 83574707 573556965 /nfs/dbraw/zinc/55/69/65/573556965.db2.gz CXCZATGYYHBBBE-UHFFFAOYSA-N 0 0 188.190 0.690 10 0 ACAERN C[C@@](C[NH3+])(C(=O)[O-])C1CC1 107396876 573556970 /nfs/dbraw/zinc/55/69/70/573556970.db2.gz ZLYQMTLUJDKUEG-ZETCQYMHSA-N 0 0 143.186 0.446 10 0 ACAERN Cn1cc(C(=O)c2nccn2C)cn1 83571678 573556973 /nfs/dbraw/zinc/55/69/73/573556973.db2.gz LMGCDVBYKFXTSL-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN CSc1nc(N)nc(CC(C)=O)n1 238438461 573556991 /nfs/dbraw/zinc/55/69/91/573556991.db2.gz FGGJSKYQYYOYFJ-UHFFFAOYSA-N 0 0 198.251 0.307 10 0 ACAERN Cc1ccc([C@H]2C[NH2+]CCN2)o1 95691648 573557000 /nfs/dbraw/zinc/55/70/00/573557000.db2.gz KJTVAWUYLVTDSC-MRVPVSSYSA-N 0 0 166.224 0.822 10 0 ACAERN Cc1nc(-c2snnc2C)n[nH]1 83575527 573557012 /nfs/dbraw/zinc/55/70/12/573557012.db2.gz ZMABUEQKABEQSO-UHFFFAOYSA-N 0 0 181.224 0.940 10 0 ACAERN C[C@H](CO)c1ccc(CO)cc1O 238438657 573557020 /nfs/dbraw/zinc/55/70/20/573557020.db2.gz QOHXGIFTUIWUKS-SSDOTTSWSA-N 0 0 182.219 0.980 10 0 ACAERN NOC[C@H](O)COCc1ccccc1 236314514 573557040 /nfs/dbraw/zinc/55/70/40/573557040.db2.gz QQRVGYUEQFOKEQ-SNVBAGLBSA-N 0 0 197.234 0.454 10 0 ACAERN Cn1ccc([C@@H](N)c2cnccn2)n1 83573225 573557045 /nfs/dbraw/zinc/55/70/45/573557045.db2.gz HTBWVBFMAZUYNT-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN NN[C@@H](N)c1ccc2ncoc2c1 259506823 573557068 /nfs/dbraw/zinc/55/70/68/573557068.db2.gz RHDYDBGGMKCSNS-MRVPVSSYSA-N 0 0 178.195 0.248 10 0 ACAERN NO[C@H]1CCc2ccccc2NC1=O 236315430 573557127 /nfs/dbraw/zinc/55/71/27/573557127.db2.gz OWYMYGYCWPBJHI-VIFPVBQESA-N 0 0 192.218 0.830 10 0 ACAERN C[C@H](O)c1nc(-c2ccn(C)n2)no1 83574966 573557155 /nfs/dbraw/zinc/55/71/55/573557155.db2.gz JMJKVEFOXDIWCE-YFKPBYRVSA-N 0 0 194.194 0.523 10 0 ACAERN CN(C)C(=O)c1ccc(C=O)cc1O 95711505 573557170 /nfs/dbraw/zinc/55/71/70/573557170.db2.gz LFPJNYGNOIDOIP-UHFFFAOYSA-N 0 0 193.202 0.907 10 0 ACAERN COc1c(O)cncc1C=O 238438892 573557191 /nfs/dbraw/zinc/55/71/91/573557191.db2.gz KGQORMRYKDUKBU-UHFFFAOYSA-N 0 0 153.137 0.608 10 0 ACAERN C[C@H]1CNC(=O)C2(CCOCC2)C1 238439107 573557218 /nfs/dbraw/zinc/55/72/18/573557218.db2.gz UPARFSNXGRBPQH-MRVPVSSYSA-N 0 0 183.251 0.939 10 0 ACAERN C[C@H](CO)n1cc(C=O)cn1 238439170 573557247 /nfs/dbraw/zinc/55/72/47/573557247.db2.gz TXKPZYMNCWOTSZ-ZCFIWIBFSA-N 0 0 154.169 0.249 10 0 ACAERN O=c1ccncn1CCCCCCO 236479963 572776881 /nfs/dbraw/zinc/77/68/81/572776881.db2.gz WODJXEBBLURGCJ-UHFFFAOYSA-N 0 0 196.250 0.796 10 0 ACAERN CC[C@H]1CC[N@H+](C[C@H](O)C(=O)[O-])C1 308118341 572776900 /nfs/dbraw/zinc/77/69/00/572776900.db2.gz BCDQNEOZCZFFHJ-YUMQZZPRSA-N 0 0 187.239 0.164 10 0 ACAERN C[C@H](O)c1nc(-c2cnn(C)c2)no1 83574991 573557249 /nfs/dbraw/zinc/55/72/49/573557249.db2.gz FJQXEBFIVGUDKB-YFKPBYRVSA-N 0 0 194.194 0.523 10 0 ACAERN CCCOC(=O)NCC(N)=S 307927300 572776929 /nfs/dbraw/zinc/77/69/29/572776929.db2.gz SICBLUVEPVMMOY-UHFFFAOYSA-N 0 0 176.241 0.409 10 0 ACAERN CCC[S@](=O)C[C@H]1C[NH2+]CCO1 307927998 572776942 /nfs/dbraw/zinc/77/69/42/572776942.db2.gz AASYZHNBFUKDLA-PELKAZGASA-N 0 0 191.296 0.134 10 0 ACAERN OCC(F)(F)CNCc1ccc[nH]1 236478136 572776987 /nfs/dbraw/zinc/77/69/87/572776987.db2.gz YBYDATKQRBXMBD-UHFFFAOYSA-N 0 0 190.193 0.732 10 0 ACAERN CS[C@@H](C)[C@H](C)OC(=O)CO 307928238 572776992 /nfs/dbraw/zinc/77/69/92/572776992.db2.gz SWZGLWXOVHDLJG-WDSKDSINSA-N 0 0 178.253 0.662 10 0 ACAERN C/C=C\CCNC(=O)C(=O)OC 307927472 572777048 /nfs/dbraw/zinc/77/70/48/572777048.db2.gz RASOVHHITXPXFT-ARJAWSKDSA-N 0 0 171.196 0.242 10 0 ACAERN CC[C@@H](O)CC[NH2+]C/C=C\C(=O)[O-] 308118287 572777056 /nfs/dbraw/zinc/77/70/56/572777056.db2.gz XNSYGJVAHNJUFW-TUUFMJSCSA-N 0 0 187.239 0.378 10 0 ACAERN Cn1ccc([C@H](N)c2cnccn2)n1 83573223 573557272 /nfs/dbraw/zinc/55/72/72/573557272.db2.gz HTBWVBFMAZUYNT-VIFPVBQESA-N 0 0 189.222 0.258 10 0 ACAERN C/C=C/COC(=O)CC(=O)NC 307930323 572777781 /nfs/dbraw/zinc/77/77/81/572777781.db2.gz FWNXDMJKXOJDNO-ONEGZZNKSA-N 0 0 171.196 0.242 10 0 ACAERN COCCOC[C@@H]1CC[C@H](CO)O1 308118856 572777819 /nfs/dbraw/zinc/77/78/19/572777819.db2.gz BVZZWTYZHLBZHR-BDAKNGLRSA-N 0 0 190.239 0.189 10 0 ACAERN CCCc1c(N)cnn1CC[NH+](C)C 85654736 572777832 /nfs/dbraw/zinc/77/78/32/572777832.db2.gz SSYKPBXYQGQKPM-UHFFFAOYSA-N 0 0 196.298 0.979 10 0 ACAERN COCCOC[C@H]1CC[C@@H](CO)O1 308118857 572777835 /nfs/dbraw/zinc/77/78/35/572777835.db2.gz BVZZWTYZHLBZHR-DTWKUNHWSA-N 0 0 190.239 0.189 10 0 ACAERN C/C=C\COC(=O)CC(=O)NC 307930314 572777851 /nfs/dbraw/zinc/77/78/51/572777851.db2.gz FWNXDMJKXOJDNO-ARJAWSKDSA-N 0 0 171.196 0.242 10 0 ACAERN O=C(NCC1(CCO)CC1)C(F)F 236473760 572777854 /nfs/dbraw/zinc/77/78/54/572777854.db2.gz XCZCAEDCUXXNDY-UHFFFAOYSA-N 0 0 193.193 0.530 10 0 ACAERN CCCOC(=O)N[C@@H](C)C(N)=S 307929210 572777866 /nfs/dbraw/zinc/77/78/66/572777866.db2.gz BABLVABRUKAGQJ-YFKPBYRVSA-N 0 0 190.268 0.797 10 0 ACAERN C[C@@H]1CC(=O)[C@@H](CO)C1 238439129 573557285 /nfs/dbraw/zinc/55/72/85/573557285.db2.gz YXHJXULYHNRRCP-NTSWFWBYSA-N 0 0 128.171 0.594 10 0 ACAERN Cn1nc([C@H](O)C(F)(F)F)cc1N 145143992 573559516 /nfs/dbraw/zinc/55/95/16/573559516.db2.gz XWUPTHRJCQKHBA-YFKPBYRVSA-N 0 0 195.144 0.598 10 0 ACAERN CC(=O)O[C@H]1CC=CC[C@H]1O 145099714 573559551 /nfs/dbraw/zinc/55/95/51/573559551.db2.gz UOUJCVKIIZOCII-SFYZADRCSA-N 0 0 156.181 0.629 10 0 ACAERN Cn1ccc(C(=O)c2cnccn2)n1 83572013 573559579 /nfs/dbraw/zinc/55/95/79/573559579.db2.gz FIUDTMYIACSKIL-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN Cn1ccc([C@@H](O)[C@H]2CCOC2)n1 83572268 573559588 /nfs/dbraw/zinc/55/95/88/573559588.db2.gz JZMFBVFYXZIJNE-CBAPKCEASA-N 0 0 182.223 0.490 10 0 ACAERN OCCOc1ccc(F)cc1O 145195162 573559626 /nfs/dbraw/zinc/55/96/26/573559626.db2.gz ZTRYWPPYCLKJFH-UHFFFAOYSA-N 0 0 172.155 0.902 10 0 ACAERN Nc1noc(Cc2cccc(O)c2)n1 258060953 573559635 /nfs/dbraw/zinc/55/96/35/573559635.db2.gz PQXHJSCPFJQUQU-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN C[C@H](O)CN1C[C@@H](C)OC(=O)[C@@H]1C 238440147 573559710 /nfs/dbraw/zinc/55/97/10/573559710.db2.gz SRIJIDVEPYJHND-RNJXMRFFSA-N 0 0 187.239 0.003 10 0 ACAERN Cn1ccc(-c2noc(C=O)n2)n1 83574941 573559721 /nfs/dbraw/zinc/55/97/21/573559721.db2.gz UBLHHDYCCGFWJF-UHFFFAOYSA-N 0 0 178.151 0.283 10 0 ACAERN Cn1cc([C@@H](O)c2ccn(C)n2)cn1 83572374 573559736 /nfs/dbraw/zinc/55/97/36/573559736.db2.gz GADCZHMUSWOFKP-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1cc(C(=O)c2ccnn2C)cn1 83571783 573559748 /nfs/dbraw/zinc/55/97/48/573559748.db2.gz QMYWXHMZMYGDKR-UHFFFAOYSA-N 0 0 190.206 0.385 10 0 ACAERN CC(C)[C@](C)(C[NH3+])C(=O)[O-] 107397188 573559750 /nfs/dbraw/zinc/55/97/50/573559750.db2.gz OXNFOQBNDKLYHM-ZETCQYMHSA-N 0 0 145.202 0.692 10 0 ACAERN CC(C)S(=O)(=O)Cc1cocn1 258060711 573559775 /nfs/dbraw/zinc/55/97/75/573559775.db2.gz GICGBLSCNBQGCK-UHFFFAOYSA-N 0 0 189.236 0.998 10 0 ACAERN CC(C)C[C@H](CO)N1C(=O)CCC1=O 40798004 573559784 /nfs/dbraw/zinc/55/97/84/573559784.db2.gz WUDXJBZYNYUFCF-MRVPVSSYSA-N 0 0 199.250 0.542 10 0 ACAERN NC(=O)CCNc1ccc(N)cc1N 141528710 572782949 /nfs/dbraw/zinc/78/29/49/572782949.db2.gz DGRRLKVPTSVSPQ-UHFFFAOYSA-N 0 0 194.238 0.138 10 0 ACAERN O=C1C2CCN(CC2)C1CO 141582135 572785292 /nfs/dbraw/zinc/78/52/92/572785292.db2.gz RSZTWEDMNPPKMQ-UHFFFAOYSA-N 0 0 155.197 0.474 10 0 ACAERN OCCC[C@@H](O)C1CCOCC1 236489206 572785405 /nfs/dbraw/zinc/78/54/05/572785405.db2.gz CHYZSOWEOVQHOB-SECBINFHSA-N 0 0 174.240 0.546 10 0 ACAERN CC(C)([NH2+]Cc1cc[nH]c1)C(=O)[O-] 258774545 573559878 /nfs/dbraw/zinc/55/98/78/573559878.db2.gz KSCVDDWYKZLTFL-UHFFFAOYSA-N 0 0 182.223 0.968 10 0 ACAERN CC[C@H](O)[C@@H](O)[C@H](CC)CCO 307932274 572785528 /nfs/dbraw/zinc/78/55/28/572785528.db2.gz CROQLJFWKTWTKZ-VGMNWLOBSA-N 0 0 176.256 0.527 10 0 ACAERN CC1(C)OC[C@H](/C=C(\F)CO)O1 307933142 572785552 /nfs/dbraw/zinc/78/55/52/572785552.db2.gz DNSSELPTWMXRBT-NFNQMPKISA-N 0 0 176.187 0.984 10 0 ACAERN C[NH2+][C@H](c1cc[nH]c1)[C@@H](C)C(=O)[O-] 259509235 573559893 /nfs/dbraw/zinc/55/98/93/573559893.db2.gz SOQNAVCLBDVNJI-SVRRBLITSA-N 0 0 182.223 0.996 10 0 ACAERN Cn1ccc(C(=O)c2cncnc2)n1 83571978 573559895 /nfs/dbraw/zinc/55/98/95/573559895.db2.gz VXMDDEMPDPYKDL-UHFFFAOYSA-N 0 0 188.190 0.441 10 0 ACAERN NC1=NO[C@@H](C2CC2)C1 257830502 573559920 /nfs/dbraw/zinc/55/99/20/573559920.db2.gz JRBVQHJMWGLKMG-RXMQYKEDSA-N 0 0 126.159 0.458 10 0 ACAERN C[C@H](N)c1nc(-c2ccn(C)n2)no1 83571474 573559921 /nfs/dbraw/zinc/55/99/21/573559921.db2.gz WALHFMJLGPVIQK-YFKPBYRVSA-N 0 0 193.210 0.490 10 0 ACAERN COC(=O)[C@H]1SC(C)=C[C@H]1O 141618867 572787105 /nfs/dbraw/zinc/78/71/05/572787105.db2.gz DSNSROODLGCFSR-RITPCOANSA-N 0 0 174.221 0.540 10 0 ACAERN CS(=O)(=O)C[C@@H](O)CCCCF 308131072 572787109 /nfs/dbraw/zinc/78/71/09/572787109.db2.gz XNXZGDHHKVVKAS-ZETCQYMHSA-N 0 0 198.259 0.532 10 0 ACAERN O=C1C2C3C1C23 141626871 572787115 /nfs/dbraw/zinc/78/71/15/572787115.db2.gz HXXUWKGGJUAORX-UHFFFAOYSA-N 0 0 80.086 0.061 10 0 ACAERN [NH3+][C@H](CCCCF)c1nnc[nH]1 308131086 572787116 /nfs/dbraw/zinc/78/71/16/572787116.db2.gz XOSSVRZXJIYGET-ZCFIWIBFSA-N 0 0 172.207 0.944 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH2+]C1(CO)CCC1 236487880 572787147 /nfs/dbraw/zinc/78/71/47/572787147.db2.gz QVUZUOFIWVLYHZ-JGVFFNPUSA-N 0 0 199.250 0.354 10 0 ACAERN OCCC[C@@H](O)C1=COCCC1 236489182 572787154 /nfs/dbraw/zinc/78/71/54/572787154.db2.gz CEXSSLZBNJYRMB-SECBINFHSA-N 0 0 172.224 0.814 10 0 ACAERN COCC(COC)O[C@@H](C)[C@@H](C)O 308135240 572817738 /nfs/dbraw/zinc/81/77/38/572817738.db2.gz HSOZBOAJLPRABR-SFYZADRCSA-N 0 0 192.255 0.434 10 0 ACAERN COC(=O)CC[C@H]1OCC[C@H]1O 259508679 573561117 /nfs/dbraw/zinc/56/11/17/573561117.db2.gz BSGBXGRHQOYYIP-RNFRBKRXSA-N 0 0 174.196 0.089 10 0 ACAERN COC(=O)[C@H]1c2ocnc2CN1C 259614229 573561121 /nfs/dbraw/zinc/56/11/21/573561121.db2.gz FHDBRHKVUMMQSA-ZCFIWIBFSA-N 0 0 182.179 0.334 10 0 ACAERN CCC[C@@H]([NH3+])/C=C/C(=O)[O-] 259509812 573561142 /nfs/dbraw/zinc/56/11/42/573561142.db2.gz RMOASOMRTGUYEU-BMMSZFGTSA-N 0 0 143.186 0.755 10 0 ACAERN COC(=O)c1cn2cccc(O)c2n1 257830689 573561150 /nfs/dbraw/zinc/56/11/50/573561150.db2.gz JCODTNZWMMRSQJ-UHFFFAOYSA-N 0 0 192.174 0.827 10 0 ACAERN C[C@H](C1CC1)[C@@H]([NH3+])CC(=O)[O-] 107399662 573561176 /nfs/dbraw/zinc/56/11/76/573561176.db2.gz SWPZRWPZRQZIJV-VDTYLAMSSA-N 0 0 157.213 0.835 10 0 ACAERN Cn1ccc([C@H](N)c2cncnc2)n1 83573426 573561182 /nfs/dbraw/zinc/56/11/82/573561182.db2.gz VASGPEFZTQHMLR-SECBINFHSA-N 0 0 189.222 0.258 10 0 ACAERN CCOCC[C@H](NC)c1ncn(C)n1 714713513 573561188 /nfs/dbraw/zinc/56/11/88/573561188.db2.gz RTLNTAYRQGJUFD-QMMMGPOBSA-N 0 0 198.270 0.502 10 0 ACAERN O=C([O-])[C@H]1CC[C@H]1[NH2+]CCCCO 236503999 572795285 /nfs/dbraw/zinc/79/52/85/572795285.db2.gz DPYAJQFGISHCHK-JGVFFNPUSA-N 0 0 187.239 0.212 10 0 ACAERN COC(=O)CCCO[N+](=O)[O-] 117779325 572795287 /nfs/dbraw/zinc/79/52/87/572795287.db2.gz PRUBVGKSQKYDHR-UHFFFAOYSA-N 0 0 163.129 0.148 10 0 ACAERN CC(C)[C@@H](C)N1CCC(=O)C1=O 49646913 572795320 /nfs/dbraw/zinc/79/53/20/572795320.db2.gz KXEXSBQAUPNGHY-SSDOTTSWSA-N 0 0 169.224 0.832 10 0 ACAERN OCC(CO)COCC(F)(F)F 236508657 572795322 /nfs/dbraw/zinc/79/53/22/572795322.db2.gz IHZHDEJPHYNKGF-UHFFFAOYSA-N 0 0 188.145 0.166 10 0 ACAERN CCCCCN1CCC(=O)C1=O 49646793 572795336 /nfs/dbraw/zinc/79/53/36/572795336.db2.gz NHMPEVFAPVHYFM-UHFFFAOYSA-N 0 0 169.224 0.978 10 0 ACAERN ONC[C@@H]1CCCCO1 198635733 572795349 /nfs/dbraw/zinc/79/53/49/572795349.db2.gz AEBBJEWBPWUFJN-LURJTMIESA-N 0 0 131.175 0.534 10 0 ACAERN O=C([O-])[C@H](CO)CC1CC[NH2+]CC1 107132694 572795370 /nfs/dbraw/zinc/79/53/70/572795370.db2.gz ZOMVCDXULVPYGY-QMMMGPOBSA-N 0 0 187.239 0.069 10 0 ACAERN C[C@H](O)c1nn2ccccc2c1N 141697844 572795427 /nfs/dbraw/zinc/79/54/27/572795427.db2.gz FKQSTXFROIHSJJ-LURJTMIESA-N 0 0 177.207 0.970 10 0 ACAERN OCCCC[C@@H]1COCC[C@@H]1O 236511140 572795432 /nfs/dbraw/zinc/79/54/32/572795432.db2.gz LXRYSKBQJFNYHS-BDAKNGLRSA-N 0 0 174.240 0.546 10 0 ACAERN Cn1cc(C[NH+]2CCC2)cc1C(=O)[O-] 257830734 573561252 /nfs/dbraw/zinc/56/12/52/573561252.db2.gz JEGIXYXRPLVYPA-UHFFFAOYSA-N 0 0 194.234 0.929 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H]1[NH2+]CCCCO 236504007 572796119 /nfs/dbraw/zinc/79/61/19/572796119.db2.gz DPYAJQFGISHCHK-HTQZYQBOSA-N 0 0 187.239 0.212 10 0 ACAERN N=c1nc(Cl)cc2n1CCN2 145158958 573561260 /nfs/dbraw/zinc/56/12/60/573561260.db2.gz JADINFOUKZEBBP-UHFFFAOYSA-N 0 0 170.603 0.109 10 0 ACAERN NOC[C@@H](F)C1CC1 259509478 573561278 /nfs/dbraw/zinc/56/12/78/573561278.db2.gz ZISZQHFOYHGCFR-RXMQYKEDSA-N 0 0 119.139 0.625 10 0 ACAERN COc1ccc2c(c1)C[C@H](O)[C@H]2O 145196684 573561293 /nfs/dbraw/zinc/56/12/93/573561293.db2.gz KQPYZPKLDYAWMI-UWVGGRQHSA-N 0 0 180.203 0.646 10 0 ACAERN NOCC1(CCO)CC1 257831005 573561299 /nfs/dbraw/zinc/56/12/99/573561299.db2.gz JVVKLCWZJCTFQM-UHFFFAOYSA-N 0 0 131.175 0.039 10 0 ACAERN O[C@@H]1CCCC[C@H]1C1OCCO1 145148019 573561314 /nfs/dbraw/zinc/56/13/14/573561314.db2.gz XIOVVSKIBGHZDH-HTQZYQBOSA-N 0 0 172.224 0.910 10 0 ACAERN CC(C)C[C@@H](CO)N1C(=O)C=CC1=O 40797914 573561315 /nfs/dbraw/zinc/56/13/15/573561315.db2.gz BGZBQSCWACVROJ-QMMMGPOBSA-N 0 0 197.234 0.318 10 0 ACAERN CNc1nc(-c2ccn(C)n2)no1 83574666 573561379 /nfs/dbraw/zinc/56/13/79/573561379.db2.gz GKEWJDSIOGVXPT-UHFFFAOYSA-N 0 0 179.183 0.512 10 0 ACAERN O=Cc1cncc2c1C[S@@](=O)CC2 75122310 572817288 /nfs/dbraw/zinc/81/72/88/572817288.db2.gz COGQRNAAGZETMX-CYBMUJFWSA-N 0 0 195.243 0.699 10 0 ACAERN CCCC[NH2+][C@H](C(=O)[O-])[C@H](C)O 75437647 572839721 /nfs/dbraw/zinc/83/97/21/572839721.db2.gz XORUMOMPQZQHLK-BQBZGAKWSA-N 0 0 175.228 0.210 10 0 ACAERN COc1cccc(O[C@@H](C)CNN)c1 71507349 572839775 /nfs/dbraw/zinc/83/97/75/572839775.db2.gz BVXAIRFNQCYKSW-QMMMGPOBSA-N 0 0 196.250 0.926 10 0 ACAERN COc1ccc(N[C@@H](C)C(N)=O)nc1 234872418 572839781 /nfs/dbraw/zinc/83/97/81/572839781.db2.gz KFAKZIKZVRCETG-LURJTMIESA-N 0 0 195.222 0.376 10 0 ACAERN CC(C)CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)O 75437873 572839800 /nfs/dbraw/zinc/83/98/00/572839800.db2.gz QJVWQSZDOHVZAY-HTQZYQBOSA-N 0 0 189.255 0.456 10 0 ACAERN C[N@@H+](/C=C\C(=O)[O-])CCCCCO 308148499 572839808 /nfs/dbraw/zinc/83/98/08/572839808.db2.gz FKPROUAMAXSKCX-ALCCZGGFSA-N 0 0 187.239 0.679 10 0 ACAERN CON(C)S(=O)(=O)CCC1CC1 307957756 572839834 /nfs/dbraw/zinc/83/98/34/572839834.db2.gz HHMXYAMALPSCCR-UHFFFAOYSA-N 0 0 193.268 0.610 10 0 ACAERN Cc1nnsc1C1N=NC(=O)O1 83576411 573561659 /nfs/dbraw/zinc/56/16/59/573561659.db2.gz JNIYWZXWCBJZGU-UHFFFAOYSA-N 0 0 184.180 0.602 10 0 ACAERN Cn1cc([C@@H](N)c2ccn(C)n2)cn1 83573331 573561680 /nfs/dbraw/zinc/56/16/80/573561680.db2.gz JLVDCAXCDNGQSE-SECBINFHSA-N 0 0 191.238 0.202 10 0 ACAERN COCC/C=C\[C@H](C)O 214669361 573561686 /nfs/dbraw/zinc/56/16/86/573561686.db2.gz HJBUEVJZXUOLAH-GLCRXLCDSA-N 0 0 130.187 0.960 10 0 ACAERN CCC(CC)CCNC(=O)CO 307951174 572828753 /nfs/dbraw/zinc/82/87/53/572828753.db2.gz OFUAFQSEJZQOML-UHFFFAOYSA-N 0 0 173.256 0.921 10 0 ACAERN OC[C@@H]1CCCN(Cc2ncon2)C1 49934013 572828762 /nfs/dbraw/zinc/82/87/62/572828762.db2.gz CKUHHDGMAJXFPS-MRVPVSSYSA-N 0 0 197.238 0.274 10 0 ACAERN O=Cc1cnoc1[C@H]1CC[S@](=O)C1 75124907 572828765 /nfs/dbraw/zinc/82/87/65/572828765.db2.gz ROIFRJPBQSUHKU-DAZKTRTLSA-N 0 0 199.231 0.723 10 0 ACAERN Cn1ccc([C@H](O)c2nccn2C)n1 83572131 573561701 /nfs/dbraw/zinc/56/17/01/573561701.db2.gz CPYIFVPSUWHDIB-QMMMGPOBSA-N 0 0 192.222 0.235 10 0 ACAERN Cn1ccc(-c2ncc(N)cn2)n1 83571572 573561708 /nfs/dbraw/zinc/56/17/08/573561708.db2.gz CYKRGUAYFMSYKQ-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN C[NH2+][C@H](C)C(=O)N(CC(C)C)OC 308142520 572834881 /nfs/dbraw/zinc/83/48/81/572834881.db2.gz MEJGKRHBPOKFEE-MRVPVSSYSA-N 0 0 188.271 0.640 10 0 ACAERN COc1cccn(CCC(C)=O)c1=O 71502474 572835705 /nfs/dbraw/zinc/83/57/05/572835705.db2.gz ASFRUHGIXSGKTJ-UHFFFAOYSA-N 0 0 195.218 0.836 10 0 ACAERN CSC[C@H]1CC[N@H+](CC(=O)[O-])C1 308143011 572835709 /nfs/dbraw/zinc/83/57/09/572835709.db2.gz IHMNSFVILWWDMK-ZETCQYMHSA-N 0 0 189.280 0.756 10 0 ACAERN CCCOC(=O)Cn1cccnc1=O 85908076 572835804 /nfs/dbraw/zinc/83/58/04/572835804.db2.gz BWHQRBYOXRCQFO-UHFFFAOYSA-N 0 0 196.206 0.197 10 0 ACAERN CCOC(=O)CC[C@H](O)COC 118440923 572835805 /nfs/dbraw/zinc/83/58/05/572835805.db2.gz WKQBXFCRLVTYMN-ZETCQYMHSA-N 0 0 176.212 0.337 10 0 ACAERN C[C@@H]1CCN([C@H]2CCOC2=O)C[C@H]1O 299891094 572835813 /nfs/dbraw/zinc/83/58/13/572835813.db2.gz GURJJKNMXZCADG-HRDYMLBCSA-N 0 0 199.250 0.005 10 0 ACAERN CC(C)CC(=O)O[C@@H]1CCNC1=O 308142945 572835853 /nfs/dbraw/zinc/83/58/53/572835853.db2.gz JULKZIBIWQGRFH-SSDOTTSWSA-N 0 0 185.223 0.464 10 0 ACAERN CC[C@H](C)C[C@@H]([NH3+])S(=O)(=O)[O-] 145168802 573561755 /nfs/dbraw/zinc/56/17/55/573561755.db2.gz HCEKVKULIANNRR-WDSKDSINSA-N 0 0 181.257 0.595 10 0 ACAERN O=C1C[C@@H](O)C2=CCCO[C@@H]2C1 145132776 573561768 /nfs/dbraw/zinc/56/17/68/573561768.db2.gz CPWJFCBJPRUARU-RKDXNWHRSA-N 0 0 168.192 0.426 10 0 ACAERN CC(=O)c1nccn1-c1cc[nH]n1 75394770 572838245 /nfs/dbraw/zinc/83/82/45/572838245.db2.gz VYEYUDQWVUTCQL-UHFFFAOYSA-N 0 0 176.179 0.798 10 0 ACAERN CCCC[NH2+][C@H](C(=O)[O-])[C@@H](C)O 75437644 572838255 /nfs/dbraw/zinc/83/82/55/572838255.db2.gz XORUMOMPQZQHLK-RQJHMYQMSA-N 0 0 175.228 0.210 10 0 ACAERN CCN(C)C(=O)N[C@@](C)(CC)CO 85967934 572838262 /nfs/dbraw/zinc/83/82/62/572838262.db2.gz XZEXCFGAGIEOQE-VIFPVBQESA-N 0 0 188.271 0.809 10 0 ACAERN CCN(C)C(=O)N(CC)CCO 85967389 572838279 /nfs/dbraw/zinc/83/82/79/572838279.db2.gz KTZFWOTZQMBMKY-UHFFFAOYSA-N 0 0 174.244 0.372 10 0 ACAERN CCCOC(=O)Cn1ccnc1 199137253 572839711 /nfs/dbraw/zinc/83/97/11/572839711.db2.gz YWWHJOPORZPSAR-UHFFFAOYSA-N 0 0 168.196 0.836 10 0 ACAERN CCc1nnsc1C=O 83582598 573562816 /nfs/dbraw/zinc/56/28/16/573562816.db2.gz TXEGRXZLNVTBNS-UHFFFAOYSA-N 0 0 142.183 0.913 10 0 ACAERN CCCc1nnsc1CO 83581898 573562845 /nfs/dbraw/zinc/56/28/45/573562845.db2.gz MFERYUGAEYDEKP-UHFFFAOYSA-N 0 0 158.226 0.983 10 0 ACAERN CCc1nnsc1-c1nc(N)no1 83582459 573562853 /nfs/dbraw/zinc/56/28/53/573562853.db2.gz YVUAPRXTOONBCS-UHFFFAOYSA-N 0 0 197.223 0.733 10 0 ACAERN C[N@@H+]1CC[C@@H]2C[C@]2(C(=O)[O-])C1 75421727 573562893 /nfs/dbraw/zinc/56/28/93/573562893.db2.gz SFRKQLPAAVPCKG-SVRRBLITSA-N 0 0 155.197 0.413 10 0 ACAERN CC[C@@H](C)C[C@@H]([NH3+])S(=O)(=O)[O-] 145168595 573562917 /nfs/dbraw/zinc/56/29/17/573562917.db2.gz HCEKVKULIANNRR-RITPCOANSA-N 0 0 181.257 0.595 10 0 ACAERN C[C@]1(C2CCC2)CC(=O)N(CCO)N1 257831311 573562923 /nfs/dbraw/zinc/56/29/23/573562923.db2.gz HMELXNZDFKPIHD-SNVBAGLBSA-N 0 0 198.266 0.274 10 0 ACAERN CC[C@@H](C)OC(=O)[C@H](C)NCCO 75413277 572843879 /nfs/dbraw/zinc/84/38/79/572843879.db2.gz JCBJAOOGPZZYBM-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN COC(=O)[C@H](C)n1ccc(C)cc1=O 71513564 572843892 /nfs/dbraw/zinc/84/38/92/572843892.db2.gz PFKSFCQYMKZGRC-QMMMGPOBSA-N 0 0 195.218 0.891 10 0 ACAERN COc1cnn(CCC(N)=S)c1 307958735 572843894 /nfs/dbraw/zinc/84/38/94/572843894.db2.gz IFZHRSJEQKOBPG-UHFFFAOYSA-N 0 0 185.252 0.568 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H](C)NCCO 75413275 572844035 /nfs/dbraw/zinc/84/40/35/572844035.db2.gz JCBJAOOGPZZYBM-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@H](O)C(=O)N[C@H](C)CC(F)F 307963414 572844038 /nfs/dbraw/zinc/84/40/38/572844038.db2.gz ZEFRWTDVNBZWPJ-UHNVWZDZSA-N 0 0 181.182 0.527 10 0 ACAERN CCCOC(=O)[C@H](C)c1nonc1N 75412694 572844050 /nfs/dbraw/zinc/84/40/50/572844050.db2.gz GOXOBITXMJYDSW-RXMQYKEDSA-N 0 0 199.210 0.709 10 0 ACAERN CCC[C@H]1OC[C@@H](OCCO)CO1 308150082 572844054 /nfs/dbraw/zinc/84/40/54/572844054.db2.gz HHMRMTUDQLSHPY-DTORHVGOSA-N 0 0 190.239 0.537 10 0 ACAERN COC(=O)[C@@H](C)n1ccc(C)cc1=O 71513565 572844058 /nfs/dbraw/zinc/84/40/58/572844058.db2.gz PFKSFCQYMKZGRC-MRVPVSSYSA-N 0 0 195.218 0.891 10 0 ACAERN [NH3+]C[C@@H]1C=CCCN1CCCC(=O)[O-] 75414541 572844074 /nfs/dbraw/zinc/84/40/74/572844074.db2.gz BDNAFSJXMYGSIZ-VIFPVBQESA-N 0 0 198.266 0.440 10 0 ACAERN COCCNCc1ncoc1C 85941934 572844102 /nfs/dbraw/zinc/84/41/02/572844102.db2.gz QQKNSLLLZRBNRS-UHFFFAOYSA-N 0 0 170.212 0.719 10 0 ACAERN COC[C@@H](O)C(=O)c1ccncc1 308150010 572844125 /nfs/dbraw/zinc/84/41/25/572844125.db2.gz GQDWGFBOJLSDBC-MRVPVSSYSA-N 0 0 181.191 0.272 10 0 ACAERN CC(=O)c1cn(C[C@@H](C)CO)nn1 308150812 572844139 /nfs/dbraw/zinc/84/41/39/572844139.db2.gz QTPQDZNHWGSRCD-ZCFIWIBFSA-N 0 0 183.211 0.109 10 0 ACAERN CC(=O)CC[N@@H+]1CCC=C(C(=O)[O-])C1 75420137 572844152 /nfs/dbraw/zinc/84/41/52/572844152.db2.gz OXDQJPAXEDQQOH-UHFFFAOYSA-N 0 0 197.234 0.682 10 0 ACAERN CC1(C)OC[C@@H](/C=C(\F)CO)O1 307954771 572844406 /nfs/dbraw/zinc/84/44/06/572844406.db2.gz DNSSELPTWMXRBT-FXHNIGACSA-N 0 0 176.187 0.984 10 0 ACAERN COC(=O)NCCN[C@H](C)C(F)F 308150459 572844438 /nfs/dbraw/zinc/84/44/38/572844438.db2.gz OBFVREMTPVWTOM-RXMQYKEDSA-N 0 0 196.197 0.586 10 0 ACAERN COCCONC[C@H](O)C(C)(C)C 308153803 572844453 /nfs/dbraw/zinc/84/44/53/572844453.db2.gz SEKFYSXTKUIHIA-QMMMGPOBSA-N 0 0 191.271 0.561 10 0 ACAERN O=C(NCCCCF)C1COC1 308151041 572844484 /nfs/dbraw/zinc/84/44/84/572844484.db2.gz MTUWZCXRZZOAQM-UHFFFAOYSA-N 0 0 175.203 0.499 10 0 ACAERN CCN(CC)C(=O)N(C)C[C@@H](C)O 85959033 572844650 /nfs/dbraw/zinc/84/46/50/572844650.db2.gz ZNPWYCUVRNQEML-MRVPVSSYSA-N 0 0 188.271 0.761 10 0 ACAERN CCCOC(=O)[C@@H]1[C@H]2CCO[C@H]21 307958663 572844651 /nfs/dbraw/zinc/84/46/51/572844651.db2.gz UCFSHEZMRRLGJC-BWZBUEFSSA-N 0 0 170.208 0.975 10 0 ACAERN CN(C(=O)NCCO)C1CCC1 308150990 572844658 /nfs/dbraw/zinc/84/46/58/572844658.db2.gz MSOMLOOMZRAPFX-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN CCN(CC)C(=O)NCc1nc[nH]n1 85959296 572844677 /nfs/dbraw/zinc/84/46/77/572844677.db2.gz FYVIKRBQHINGIA-UHFFFAOYSA-N 0 0 197.242 0.356 10 0 ACAERN Nc1[nH]c(C=O)cc1Cc1cn[nH]c1 75426077 572844782 /nfs/dbraw/zinc/84/47/82/572844782.db2.gz YGORDJUYODNQNM-UHFFFAOYSA-N 0 0 190.206 0.723 10 0 ACAERN CCCOC(=O)c1cnoc1N 75422842 572844793 /nfs/dbraw/zinc/84/47/93/572844793.db2.gz WKQSCAMTMFQLRC-UHFFFAOYSA-N 0 0 170.168 0.824 10 0 ACAERN CC(C)[C@@H](O)COc1cn[nH]c1 307958509 572844802 /nfs/dbraw/zinc/84/48/02/572844802.db2.gz IEFOQRKXZSHGMF-QMMMGPOBSA-N 0 0 170.212 0.805 10 0 ACAERN O=CC(=O)Nc1cc[nH]c1 258776077 573562986 /nfs/dbraw/zinc/56/29/86/573562986.db2.gz XUTFNCRIEJUTMC-UHFFFAOYSA-N 0 0 138.126 0.152 10 0 ACAERN CC[C@H](C)C[C@H]([NH3+])S(=O)(=O)[O-] 145169199 573562990 /nfs/dbraw/zinc/56/29/90/573562990.db2.gz HCEKVKULIANNRR-NTSWFWBYSA-N 0 0 181.257 0.595 10 0 ACAERN C[C@H](CNC(=O)N(C)C)C(N)=S 85956494 572844849 /nfs/dbraw/zinc/84/48/49/572844849.db2.gz URILNLITLWSHFU-RXMQYKEDSA-N 0 0 189.284 0.180 10 0 ACAERN CCc1cc(C=O)[nH]c1N 75426007 572844851 /nfs/dbraw/zinc/84/48/51/572844851.db2.gz NXYKKPBEUUIVOH-UHFFFAOYSA-N 0 0 138.170 0.972 10 0 ACAERN CCN(CC)C(=O)N(CC)CCO 85958981 572844882 /nfs/dbraw/zinc/84/48/82/572844882.db2.gz ALNDNYVBQWDJKD-UHFFFAOYSA-N 0 0 188.271 0.762 10 0 ACAERN CCOC(=O)C(=O)N1C[C@H](C)[C@@H](C)C1 86016237 572844891 /nfs/dbraw/zinc/84/48/91/572844891.db2.gz YNPLBWLBTXIPKR-YUMQZZPRSA-N 0 0 199.250 0.664 10 0 ACAERN CO[C@H](C)C(=O)N(C)CC(C)=O 308149588 572844912 /nfs/dbraw/zinc/84/49/12/572844912.db2.gz MDCTVRDUCQIVJQ-SSDOTTSWSA-N 0 0 173.212 0.069 10 0 ACAERN CCOC(=O)C(=O)N1C[C@@H](C)[C@@H](C)C1 86016231 572844947 /nfs/dbraw/zinc/84/49/47/572844947.db2.gz YNPLBWLBTXIPKR-OCAPTIKFSA-N 0 0 199.250 0.664 10 0 ACAERN Nc1[nH]c(C=O)cc1Cc1cnoc1 75426074 572844948 /nfs/dbraw/zinc/84/49/48/572844948.db2.gz UFVXVHXMZHZIMO-UHFFFAOYSA-N 0 0 191.190 0.988 10 0 ACAERN C[C@@H](CC(N)=S)NC(=O)N(C)C 85956480 572844959 /nfs/dbraw/zinc/84/49/59/572844959.db2.gz OPWSFAJKCMVHRD-YFKPBYRVSA-N 0 0 189.284 0.322 10 0 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/nfs/dbraw/zinc/56/37/64/573563764.db2.gz IYZYAAQANVWMDR-BYPYZUCNSA-N 0 0 199.235 0.245 10 0 ACAERN Cc1nc2c(o1)C(=O)CNC2 75512862 572851527 /nfs/dbraw/zinc/85/15/27/572851527.db2.gz FRHFKWSXUPGCFP-UHFFFAOYSA-N 0 0 152.153 0.269 10 0 ACAERN CCc1nc(-c2cnns2)n[nH]1 83592737 573563806 /nfs/dbraw/zinc/56/38/06/573563806.db2.gz KMKXDGHSNADMNS-UHFFFAOYSA-N 0 0 181.224 0.886 10 0 ACAERN CC(=O)c1cncn1-c1cc[nH]n1 75517995 572852318 /nfs/dbraw/zinc/85/23/18/572852318.db2.gz XNQSXWLRXHTHFO-UHFFFAOYSA-N 0 0 176.179 0.798 10 0 ACAERN CS(=O)(=O)c1cc2[nH]cccc-2n1 75467887 572856984 /nfs/dbraw/zinc/85/69/84/572856984.db2.gz JVSTWGMYJKDOLX-UHFFFAOYSA-N 0 0 196.231 0.966 10 0 ACAERN O=C(OCCO)[C@H]1[C@H]2CCCC[C@H]21 308147472 572856987 /nfs/dbraw/zinc/85/69/87/572856987.db2.gz DCZDZJUOJZVENZ-AYMMMOKOSA-N 0 0 184.235 0.958 10 0 ACAERN C[C@H](CO)[NH+]1CCC(C(=O)[O-])CC1 238432867 573565275 /nfs/dbraw/zinc/56/52/75/573565275.db2.gz WGHIDVRLQDXSNK-SSDOTTSWSA-N 0 0 187.239 0.164 10 0 ACAERN OC/C=C\COCOC/C=C/CO 308147536 572857087 /nfs/dbraw/zinc/85/70/87/572857087.db2.gz DNHRWLFLRGFYAE-HSFFGMMNSA-N 0 0 188.223 0.074 10 0 ACAERN COc1cncc(C(=O)N(C)OC)n1 118598588 572857090 /nfs/dbraw/zinc/85/70/90/572857090.db2.gz ICOGLZBFFRZPIJ-UHFFFAOYSA-N 0 0 197.194 0.119 10 0 ACAERN CC[C@H](O)C(=O)N(C)C1CCC1 307962503 572857098 /nfs/dbraw/zinc/85/70/98/572857098.db2.gz YCGKURKICYYDAI-QMMMGPOBSA-N 0 0 171.240 0.768 10 0 ACAERN C[C@@H]1NC(N=N)Nc2ccccc21 75566684 572867443 /nfs/dbraw/zinc/86/74/43/572867443.db2.gz UDSWERJRZYLGBQ-LURJTMIESA-N 0 0 176.223 0.802 10 0 ACAERN COC(=O)[C@H](C)N[C@@H](CO)C(C)C 86121921 572867444 /nfs/dbraw/zinc/86/74/44/572867444.db2.gz DCOLUKVCEODSEP-YUMQZZPRSA-N 0 0 189.255 0.154 10 0 ACAERN CC(C)C[C@@H](O)C(=O)NC1CC1 77264462 572867447 /nfs/dbraw/zinc/86/74/47/572867447.db2.gz WOOPXVIQYKGCRZ-MRVPVSSYSA-N 0 0 171.240 0.672 10 0 ACAERN COC1CC(N2C[C@H](CO)CC2=O)C1 234619409 572867456 /nfs/dbraw/zinc/86/74/56/572867456.db2.gz QAMZSQUWQJIDIB-AFPNSQJFSA-N 0 0 199.250 0.005 10 0 ACAERN CC(C)[C@H](CO)[NH2+]CCC(=O)[O-] 86123262 572867459 /nfs/dbraw/zinc/86/74/59/572867459.db2.gz JKMXISJLOGMOFV-ZETCQYMHSA-N 0 0 175.228 0.068 10 0 ACAERN COC(C)(C)[C@@H](C(=O)[O-])[C@H](C)[NH3+] 75565386 572867484 /nfs/dbraw/zinc/86/74/84/572867484.db2.gz WDOGBXATZNZLGJ-NTSWFWBYSA-N 0 0 175.228 0.459 10 0 ACAERN C[C@@H](O)C[N@@H+]1C[C@H](C(=O)[O-])C2(CC2)C1 714578384 572867495 /nfs/dbraw/zinc/86/74/95/572867495.db2.gz LVPDCJKYQRNMHZ-HTQZYQBOSA-N 0 0 199.250 0.164 10 0 ACAERN COC(C)(C)[C@@H](C(=O)[O-])[C@@H](C)[NH3+] 75565390 572867502 /nfs/dbraw/zinc/86/75/02/572867502.db2.gz WDOGBXATZNZLGJ-PHDIDXHHSA-N 0 0 175.228 0.459 10 0 ACAERN CCc1cnn(-c2n[nH]cc2N)c1 75567458 572867515 /nfs/dbraw/zinc/86/75/15/572867515.db2.gz TWLDUARMACLFMX-UHFFFAOYSA-N 0 0 177.211 0.740 10 0 ACAERN CONC(=O)CCOCC1CC1 307966708 572868572 /nfs/dbraw/zinc/86/85/72/572868572.db2.gz CKDKNQFBGIXEKG-UHFFFAOYSA-N 0 0 173.212 0.481 10 0 ACAERN CNC(=O)CC(=O)OCCC1CC1 308154981 572868574 /nfs/dbraw/zinc/86/85/74/572868574.db2.gz AEBHWCJZSRDEDA-UHFFFAOYSA-N 0 0 185.223 0.466 10 0 ACAERN COC(=O)N1CC(C(C)=O)C1 107399647 573565295 /nfs/dbraw/zinc/56/52/95/573565295.db2.gz IWXWPGPACGMHPL-UHFFFAOYSA-N 0 0 157.169 0.274 10 0 ACAERN Nc1nnc(-c2cnns2)o1 83592541 573565298 /nfs/dbraw/zinc/56/52/98/573565298.db2.gz PZOBIOIFVBHBCZ-UHFFFAOYSA-N 0 0 169.169 0.170 10 0 ACAERN COc1cc(=O)[nH]c(CCCO)n1 257831123 573565300 /nfs/dbraw/zinc/56/53/00/573565300.db2.gz JMQWVYMZGHOFDJ-UHFFFAOYSA-N 0 0 184.195 0.116 10 0 ACAERN CCO[C@H]1C[C@@H]1NCc1cnc(N)o1 308622511 573565303 /nfs/dbraw/zinc/56/53/03/573565303.db2.gz XAZCPMYIPAXWHV-YUMQZZPRSA-N 0 0 197.238 0.524 10 0 ACAERN CC(C)[C@H](CO)[NH2+]CCCC(=O)[O-] 86124691 572868879 /nfs/dbraw/zinc/86/88/79/572868879.db2.gz MWJFWYMUNXIMOH-QMMMGPOBSA-N 0 0 189.255 0.458 10 0 ACAERN C[C@H]1C(=O)C(C)(C)S1(=O)=O 238432684 573565308 /nfs/dbraw/zinc/56/53/08/573565308.db2.gz FXIUGXKQHIDSID-BYPYZUCNSA-N 0 0 162.210 0.151 10 0 ACAERN OC1(c2csnn2)CC1 83592420 573565320 /nfs/dbraw/zinc/56/53/20/573565320.db2.gz XHFXIHPUFXGFKO-UHFFFAOYSA-N 0 0 142.183 0.520 10 0 ACAERN CS[C@@H](C)C(=O)O[C@@H](C)C(N)=O 308156870 572871428 /nfs/dbraw/zinc/87/14/28/572871428.db2.gz PHKLNQQKXMVLMU-WHFBIAKZSA-N 0 0 191.252 0.155 10 0 ACAERN CC(C)CCC(=O)N[C@H]1C[C@@H]1CO 308156374 572871432 /nfs/dbraw/zinc/87/14/32/572871432.db2.gz RRIUBLOHJGWOSG-BDAKNGLRSA-N 0 0 185.267 0.920 10 0 ACAERN C/C=C/C[NH2+][C@@](C)(CC)C(N)=O 307967300 572871500 /nfs/dbraw/zinc/87/15/00/572871500.db2.gz SKSLUKQAEWFHFS-DNQSNQRASA-N 0 0 170.256 0.806 10 0 ACAERN CC[C@@H]1CC(=O)OC[C@]1(C)CO 145239156 573565324 /nfs/dbraw/zinc/56/53/24/573565324.db2.gz MQLSJQQMCWNWNC-APPZFPTMSA-N 0 0 172.224 0.958 10 0 ACAERN C[C@H]1Oc2ccoc2NC1=O 75595222 572892119 /nfs/dbraw/zinc/89/21/19/572892119.db2.gz ZHNGBXNLRJLDFK-SCSAIBSYSA-N 0 0 153.137 0.999 10 0 ACAERN C/C(=C/Cl)CNN1CCOCC1 307978897 572892124 /nfs/dbraw/zinc/89/21/24/572892124.db2.gz LSUXXQYWPJWTCM-VURMDHGXSA-N 0 0 190.674 0.966 10 0 ACAERN O=Cc1cnnn1-c1ccc(O)cc1 75422576 573568161 /nfs/dbraw/zinc/56/81/61/573568161.db2.gz DYPXDTHODXISFF-UHFFFAOYSA-N 0 0 189.174 0.785 10 0 ACAERN CCc1cc(C=O)n(C)c1N 75426105 573568171 /nfs/dbraw/zinc/56/81/71/573568171.db2.gz MPWYLTOLZKUYGX-UHFFFAOYSA-N 0 0 152.197 0.982 10 0 ACAERN C[C@H]1C[C@@](C)(CO)COC1=O 145235985 573568193 /nfs/dbraw/zinc/56/81/93/573568193.db2.gz NQKFUESYDGXJJJ-XPUUQOCRSA-N 0 0 158.197 0.568 10 0 ACAERN CCOC(=O)[C@H]1[C@@H](O)[C@@H]1C 259512613 573568196 /nfs/dbraw/zinc/56/81/96/573568196.db2.gz CDJWVFBPFXPDIL-PBXRRBTRSA-N 0 0 144.170 0.176 10 0 ACAERN C[C@H]1C(=O)Nc2ccn(C)c2N1C 75599695 572880139 /nfs/dbraw/zinc/88/01/39/572880139.db2.gz LLRACGJYRSVHBY-LURJTMIESA-N 0 0 179.223 0.802 10 0 ACAERN Cc1nc(-c2n[nH]nc2C=O)cn1C 75616733 572889005 /nfs/dbraw/zinc/88/90/05/572889005.db2.gz AHOJERREXNIAJC-UHFFFAOYSA-N 0 0 191.194 0.326 10 0 ACAERN COC(=O)[C@@H](CF)NCC1CC1 307970400 572889018 /nfs/dbraw/zinc/88/90/18/572889018.db2.gz GRSXOJPBICHPCW-SSDOTTSWSA-N 0 0 175.203 0.497 10 0 ACAERN C[C@H]1CC[N@@H+]1CCC(=O)[O-] 86683116 573568240 /nfs/dbraw/zinc/56/82/40/573568240.db2.gz JAJFSMHGCXGCSU-LURJTMIESA-N 0 0 143.186 0.555 10 0 ACAERN Cc1ncoc1-c1n[nH]nc1C=O 75616800 572889866 /nfs/dbraw/zinc/88/98/66/572889866.db2.gz MUQXTFAGFAHVDE-UHFFFAOYSA-N 0 0 178.151 0.581 10 0 ACAERN C[C@@H]1COC(CCO)=N1 258064417 573568247 /nfs/dbraw/zinc/56/82/47/573568247.db2.gz SZYHLBRDAOGQKI-RXMQYKEDSA-N 0 0 129.159 0.186 10 0 ACAERN CCN1CCC[C@@H]1[C@@H]1[NH2+][C@H](C)CO1 258502819 573568251 /nfs/dbraw/zinc/56/82/51/573568251.db2.gz MBXFVYXUVXADPT-OPRDCNLKSA-N 0 0 184.283 0.805 10 0 ACAERN C[NH2+][C@@H](CC(=O)[O-])[C@H]1CCOC1 83611606 573568254 /nfs/dbraw/zinc/56/82/54/573568254.db2.gz QKGHKPILDQDTSG-BQBZGAKWSA-N 0 0 173.212 0.086 10 0 ACAERN CC(=O)c1n[nH]nc1-c1cnc(C)o1 75615294 572889947 /nfs/dbraw/zinc/88/99/47/572889947.db2.gz QOZTYNQTJHNBAZ-UHFFFAOYSA-N 0 0 192.178 0.971 10 0 ACAERN Cc1c[nH]nc1-c1nc(N)cn1C 75620674 572890028 /nfs/dbraw/zinc/89/00/28/572890028.db2.gz IUAFMZJJOGSDOR-UHFFFAOYSA-N 0 0 177.211 0.701 10 0 ACAERN O=Cc1n[nH]nc1-c1ncns1 75616834 572890045 /nfs/dbraw/zinc/89/00/45/572890045.db2.gz DFOYJOJGVJSBDV-UHFFFAOYSA-N 0 0 181.180 0.136 10 0 ACAERN O=Cc1n[nH]nc1-c1nccs1 75616745 572890057 /nfs/dbraw/zinc/89/00/57/572890057.db2.gz WQBOKHZDVITVFB-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN CCC[C@H]1C[C@H]1C(=O)NC[C@H](C)O 308169444 572890059 /nfs/dbraw/zinc/89/00/59/572890059.db2.gz AWJNRLNRACFNJV-XHNCKOQMSA-N 0 0 185.267 0.920 10 0 ACAERN CCON(C)C(=O)c1ccon1 308168431 572890069 /nfs/dbraw/zinc/89/00/69/572890069.db2.gz VNEDPXVNQUWAFX-UHFFFAOYSA-N 0 0 170.168 0.698 10 0 ACAERN Cc1cncc(-c2n[nH]nc2C=O)c1 75616956 572890090 /nfs/dbraw/zinc/89/00/90/572890090.db2.gz WEPIAXFAKKAVLI-UHFFFAOYSA-N 0 0 188.190 0.988 10 0 ACAERN CO[N-]C(=O)C[N@H+](C)CC1CC1 307970124 572890094 /nfs/dbraw/zinc/89/00/94/572890094.db2.gz GMCQUIYJYITQLW-UHFFFAOYSA-N 0 0 172.228 0.006 10 0 ACAERN Cc1nccnc1-c1n[nH]nc1C=O 75617019 572890104 /nfs/dbraw/zinc/89/01/04/572890104.db2.gz CMRAFTYHPRXBMI-UHFFFAOYSA-N 0 0 189.178 0.383 10 0 ACAERN O=C1CCCC(=O)N1C/C=C\CO 308168864 572890114 /nfs/dbraw/zinc/89/01/14/572890114.db2.gz SXNZGHIHEPSGAH-UPHRSURJSA-N 0 0 183.207 0.074 10 0 ACAERN Cc1c[nH]nc1C(=O)OCCF 308170669 572890142 /nfs/dbraw/zinc/89/01/42/572890142.db2.gz WPXDJVWGVJLEOY-UHFFFAOYSA-N 0 0 172.159 0.844 10 0 ACAERN COC(=O)[C@@H](C)CN1CC(OC)C1 308163042 572891846 /nfs/dbraw/zinc/89/18/46/572891846.db2.gz XTMWRZOUSUULMK-ZETCQYMHSA-N 0 0 187.239 0.126 10 0 ACAERN C[C@@H]1CC[N@@H+]1Cc1cnn(C)c1N 86680563 573568311 /nfs/dbraw/zinc/56/83/11/573568311.db2.gz IKFTZONJGUSVLP-SSDOTTSWSA-N 0 0 180.255 0.597 10 0 ACAERN CCO[C@@H](C)C(=O)N(C)OCC 307978080 572892008 /nfs/dbraw/zinc/89/20/08/572892008.db2.gz MRKIJSCBRKNZKK-ZETCQYMHSA-N 0 0 175.228 0.821 10 0 ACAERN CC(C)[C@H](C)[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 118823689 572892009 /nfs/dbraw/zinc/89/20/09/572892009.db2.gz NKKOLEVZZNJNRE-RRKCRQDMSA-N 0 0 175.228 0.051 10 0 ACAERN O=C(N1CCCC1)N(CCO)C1CC1 86218170 572892042 /nfs/dbraw/zinc/89/20/42/572892042.db2.gz INXBRGUVFZDYMB-UHFFFAOYSA-N 0 0 198.266 0.659 10 0 ACAERN CC(C)[C@@H](CO)C(=O)OC[C@@H](C)O 308172124 572892051 /nfs/dbraw/zinc/89/20/51/572892051.db2.gz ZWWCYVXMGVYELD-HTQZYQBOSA-N 0 0 190.239 0.175 10 0 ACAERN C/C=C/C(=O)N[C@@H]1C[C@H]1OCC 307973089 572892058 /nfs/dbraw/zinc/89/20/58/572892058.db2.gz INLFVQLZQCKREX-LFHXBRCSSA-N 0 0 169.224 0.856 10 0 ACAERN C=C/C=C\N 118821166 572892060 /nfs/dbraw/zinc/89/20/60/572892060.db2.gz BUNYBPVXEKRSGY-ARJAWSKDSA-N 0 0 69.107 0.645 10 0 ACAERN CC(C)[C@@H](C)[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 118823688 572892109 /nfs/dbraw/zinc/89/21/09/572892109.db2.gz NKKOLEVZZNJNRE-FSDSQADBSA-N 0 0 175.228 0.051 10 0 ACAERN C/C(=C/CN1CCOCC1)CO 307978906 572892112 /nfs/dbraw/zinc/89/21/12/572892112.db2.gz LVJXOQMYFNZBBV-MBXJOHMKSA-N 0 0 171.240 0.257 10 0 ACAERN CC1=CSC2(CNC(=O)NC2)N1C 72230962 572915460 /nfs/dbraw/zinc/91/54/60/572915460.db2.gz LVXIGBPKVZASBI-UHFFFAOYSA-N 0 0 199.279 0.535 10 0 ACAERN Cn1nnc(N)c1-c1ccccc1O 257831937 573569531 /nfs/dbraw/zinc/56/95/31/573569531.db2.gz JPNGJLFERRKPOJ-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN CN[C@H](C[NH2+]CCC(C)C)C(=O)[O-] 258778905 573569580 /nfs/dbraw/zinc/56/95/80/573569580.db2.gz ZLUFWXQRXJSQJD-MRVPVSSYSA-N 0 0 188.271 0.295 10 0 ACAERN C[NH2+][C@@]1(CC(=O)[O-])CCCOC1 83611913 573569617 /nfs/dbraw/zinc/56/96/17/573569617.db2.gz NQCMURARFBZOOP-MRVPVSSYSA-N 0 0 173.212 0.230 10 0 ACAERN CC[NH2+][C@H](CC)CC(=O)[O-] 83613455 573569622 /nfs/dbraw/zinc/56/96/22/573569622.db2.gz FABKSFHMEPYVNP-ZCFIWIBFSA-N 0 0 145.202 0.849 10 0 ACAERN CC[NH2+][C@@H](CC)CC(=O)[O-] 83613454 573569671 /nfs/dbraw/zinc/56/96/71/573569671.db2.gz FABKSFHMEPYVNP-LURJTMIESA-N 0 0 145.202 0.849 10 0 ACAERN CCCOC[C@@H](O)[C@@H](O)C1CC1 233229935 573569678 /nfs/dbraw/zinc/56/96/78/573569678.db2.gz GHMTYKJBSQFNFD-BDAKNGLRSA-N 0 0 174.240 0.545 10 0 ACAERN C[C@H]1[C@@H](CCO)SCN1C 238444217 573569688 /nfs/dbraw/zinc/56/96/88/573569688.db2.gz FJCPZIHSSRXXHN-NKWVEPMBSA-N 0 0 161.270 0.762 10 0 ACAERN C[NH2+][C@]1(CC(=O)[O-])CCCOC1 83611911 573569721 /nfs/dbraw/zinc/56/97/21/573569721.db2.gz NQCMURARFBZOOP-QMMMGPOBSA-N 0 0 173.212 0.230 10 0 ACAERN CCN1CCC[C@@H]1[C@H]1[NH2+][C@H](C)CO1 258502811 573569727 /nfs/dbraw/zinc/56/97/27/573569727.db2.gz MBXFVYXUVXADPT-BBBLOLIVSA-N 0 0 184.283 0.805 10 0 ACAERN C[C@H]([NH3+])CCS[C@@H](F)C(=O)[O-] 86242746 572898367 /nfs/dbraw/zinc/89/83/67/572898367.db2.gz UQCJYISHMIACHQ-CRCLSJGQSA-N 0 0 181.232 0.837 10 0 ACAERN CC[C@](COC)(CC(=O)[O-])[NH2+]C 83611759 573569749 /nfs/dbraw/zinc/56/97/49/573569749.db2.gz RHUXQERUMZTUOY-MRVPVSSYSA-N 0 0 175.228 0.476 10 0 ACAERN CCOCCOC(=O)C[C@@H](C)OC 308178589 572903619 /nfs/dbraw/zinc/90/36/19/572903619.db2.gz DYCHORSQQUTDAS-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN COc1ccc([C@@H](CO)ON)cc1 257832024 573569751 /nfs/dbraw/zinc/56/97/51/573569751.db2.gz JYFVENIXLSBFHJ-SECBINFHSA-N 0 0 183.207 0.619 10 0 ACAERN CC(C)C(=O)c1c(N)cnn1C 75854715 572903692 /nfs/dbraw/zinc/90/36/92/572903692.db2.gz FUPIXBIZWIAAHO-UHFFFAOYSA-N 0 0 167.212 0.841 10 0 ACAERN CCONCC(=O)Nc1ccon1 308178171 572903711 /nfs/dbraw/zinc/90/37/11/572903711.db2.gz DSKKWRNTNPGJKV-UHFFFAOYSA-N 0 0 185.183 0.154 10 0 ACAERN CCNC(=O)[C@@H](C)Oc1cn[nH]c1 308178493 572903722 /nfs/dbraw/zinc/90/37/22/572903722.db2.gz GHLFHUSCRWZWDZ-ZCFIWIBFSA-N 0 0 183.211 0.313 10 0 ACAERN CCCCOC(=O)c1cn(C)nn1 308178396 572903807 /nfs/dbraw/zinc/90/38/07/572903807.db2.gz GECJNWZZKANVED-UHFFFAOYSA-N 0 0 183.211 0.772 10 0 ACAERN CCN(CC(C)(C)O)C(=O)OC 86273992 572903824 /nfs/dbraw/zinc/90/38/24/572903824.db2.gz LQMFTSKVQDSDIZ-UHFFFAOYSA-N 0 0 175.228 0.846 10 0 ACAERN COC(=O)CC[C@@H]1C=C[C@H](O)CO1 308185924 572913548 /nfs/dbraw/zinc/91/35/48/572913548.db2.gz FNOYXXAIEUBPTK-YUMQZZPRSA-N 0 0 186.207 0.256 10 0 ACAERN CCC(CC)NC(=O)[C@@H](C)ON 86335532 572915409 /nfs/dbraw/zinc/91/54/09/572915409.db2.gz JEUXVLICEADODE-ZCFIWIBFSA-N 0 0 174.244 0.570 10 0 ACAERN C[C@@]1(N2C[C@@H](O)CC2=O)CCCOC1 235402816 572915420 /nfs/dbraw/zinc/91/54/20/572915420.db2.gz MBKXOPJSDBXWKR-WCBMZHEXSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@@](C[NH3+])(CC1CC1)C(=O)[O-] 235402917 572915426 /nfs/dbraw/zinc/91/54/26/572915426.db2.gz XKJODVXHFWTUJA-QMMMGPOBSA-N 0 0 157.213 0.836 10 0 ACAERN CCOC(=O)[C@](C)(CO)NC1CC1 308188592 572915428 /nfs/dbraw/zinc/91/54/28/572915428.db2.gz LSUBMDPIZKSQSZ-VIFPVBQESA-N 0 0 187.239 0.053 10 0 ACAERN COC[C@H](O)C[C@H]1CCCC[C@@H]1O 86359862 572925567 /nfs/dbraw/zinc/92/55/67/572925567.db2.gz ACFMDNHUNCHTJD-BBBLOLIVSA-N 0 0 188.267 0.935 10 0 ACAERN CC1C[NH+]([C@@H]2COC[C@H]2C(=O)[O-])C1 86686794 573572930 /nfs/dbraw/zinc/57/29/30/573572930.db2.gz CERDSOLMUGZDLU-HTQZYQBOSA-N 0 0 185.223 0.038 10 0 ACAERN CCC1C[NH+]([C@H]2COC[C@H]2C(=O)[O-])C1 86686822 573572961 /nfs/dbraw/zinc/57/29/61/573572961.db2.gz GOWJOHNIWJCPDE-BDAKNGLRSA-N 0 0 199.250 0.428 10 0 ACAERN O=C([O-])[C@H]1COC[C@@H]1[NH+]1CC2(CC2)C1 86686867 573572972 /nfs/dbraw/zinc/57/29/72/573572972.db2.gz YHVSCNVAMDHTIT-YUMQZZPRSA-N 0 0 197.234 0.182 10 0 ACAERN Cn1nnc(-c2ccccc2O)c1N 257829730 573573041 /nfs/dbraw/zinc/57/30/41/573573041.db2.gz IVALHSHAUXRGCL-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN NOCCc1ccc(O)cc1O 258064536 573573048 /nfs/dbraw/zinc/57/30/48/573573048.db2.gz TVABDLRJEBUTRY-UHFFFAOYSA-N 0 0 169.180 0.531 10 0 ACAERN Nc1ncccc1C(=O)[C@H](O)C1CC1 236368767 573573069 /nfs/dbraw/zinc/57/30/69/573573069.db2.gz ZCKICPPBRWNUEI-MRVPVSSYSA-N 0 0 192.218 0.617 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1CC2(CCOCC2)C1 86683405 573573070 /nfs/dbraw/zinc/57/30/70/573573070.db2.gz SEEBTDIAAWOVQU-MRVPVSSYSA-N 0 0 199.250 0.572 10 0 ACAERN CC(C)[NH2+][C@H]1COC[C@@H]1C(=O)[O-] 86686769 573573079 /nfs/dbraw/zinc/57/30/79/573573079.db2.gz BMUVEHJEXAISSV-BQBZGAKWSA-N 0 0 173.212 0.084 10 0 ACAERN CC1(C)C[NH+](C[C@](C)(O)C(=O)[O-])C1 86686701 573573109 /nfs/dbraw/zinc/57/31/09/573573109.db2.gz GQGOCODVQCPVRX-VIFPVBQESA-N 0 0 187.239 0.164 10 0 ACAERN CC1(C)C[NH+]([C@]2(C(=O)[O-])CCOC2)C1 86685766 573573132 /nfs/dbraw/zinc/57/31/32/573573132.db2.gz WNEXHZHLXONEMY-SNVBAGLBSA-N 0 0 199.250 0.572 10 0 ACAERN CC1(C)NC(=O)N=C1N1CCOCC1 197416009 573573143 /nfs/dbraw/zinc/57/31/43/573573143.db2.gz VQLSFCDDJWCXML-UHFFFAOYSA-N 0 0 197.238 0.219 10 0 ACAERN CC1C[NH+]([C@H]2COC[C@]2(C)C(=O)[O-])C1 86686922 573573145 /nfs/dbraw/zinc/57/31/45/573573145.db2.gz DKWICHYRUZVNFW-WPRPVWTQSA-N 0 0 199.250 0.428 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1CC2(CCC2)C1 86683409 573573159 /nfs/dbraw/zinc/57/31/59/573573159.db2.gz UWPBVCNUWPSNNZ-SSDOTTSWSA-N 0 0 169.224 0.945 10 0 ACAERN CCn1cc([C@@H]2C[C@@H](O)[C@@H]2C)nn1 715931949 573573196 /nfs/dbraw/zinc/57/31/96/573573196.db2.gz HKKPATFTVBUAFW-ZXFLCMHBSA-N 0 0 181.239 0.782 10 0 ACAERN OCNc1ccccn1 72230864 572917099 /nfs/dbraw/zinc/91/70/99/572917099.db2.gz BLDYITQHSAMBEN-UHFFFAOYSA-N 0 0 124.143 0.443 10 0 ACAERN COC[C@H](N)c1nncn1CC(C)C 88001894 572917103 /nfs/dbraw/zinc/91/71/03/572917103.db2.gz KWAHDMOEXDICSK-QMMMGPOBSA-N 0 0 198.270 0.580 10 0 ACAERN CC1C[NH+]([C@@]2(C(=O)[O-])CCOC2)C1 86685778 573573200 /nfs/dbraw/zinc/57/32/00/573573200.db2.gz MVUVAVSMKACINS-VIFPVBQESA-N 0 0 185.223 0.182 10 0 ACAERN CCCCCNC(=O)[C@@H](C)ON 86335422 572917198 /nfs/dbraw/zinc/91/71/98/572917198.db2.gz VKVWCYPWIIYATM-SSDOTTSWSA-N 0 0 174.244 0.572 10 0 ACAERN CCCCCNC(=O)[C@H](C)ON 86335423 572917200 /nfs/dbraw/zinc/91/72/00/572917200.db2.gz VKVWCYPWIIYATM-ZETCQYMHSA-N 0 0 174.244 0.572 10 0 ACAERN OC[C@]1(COCc2ccccc2)CO1 196965835 572917204 /nfs/dbraw/zinc/91/72/04/572917204.db2.gz QGWCXPWDITYCRJ-NSHDSACASA-N 0 0 194.230 0.965 10 0 ACAERN CC1=NO[C@H](C)[C@@H]1CO 196968814 572917237 /nfs/dbraw/zinc/91/72/37/572917237.db2.gz ZCMGMRBVQVNRHP-PHDIDXHHSA-N 0 0 129.159 0.390 10 0 ACAERN Cn1ccnc1N1CCC[C@@H](O)C1 50607087 572917240 /nfs/dbraw/zinc/91/72/40/572917240.db2.gz ZSUOCBOWCPXHGC-MRVPVSSYSA-N 0 0 181.239 0.381 10 0 ACAERN C[C@@H]1CC([O-])=C[N+](=O)C1 72231243 572917259 /nfs/dbraw/zinc/91/72/59/572917259.db2.gz FPLJQTRRXQNSGV-RXMQYKEDSA-N 0 0 127.143 0.176 10 0 ACAERN CCOC(=O)[C@@](C)(CO)NC1CC1 308188591 572917265 /nfs/dbraw/zinc/91/72/65/572917265.db2.gz LSUBMDPIZKSQSZ-SECBINFHSA-N 0 0 187.239 0.053 10 0 ACAERN CCC(CC)NC(=O)[C@H](C)ON 86335534 572917266 /nfs/dbraw/zinc/91/72/66/572917266.db2.gz JEUXVLICEADODE-LURJTMIESA-N 0 0 174.244 0.570 10 0 ACAERN C[C@H]1CC([O-])=C[N+](=O)C1 72231244 572917274 /nfs/dbraw/zinc/91/72/74/572917274.db2.gz FPLJQTRRXQNSGV-YFKPBYRVSA-N 0 0 127.143 0.176 10 0 ACAERN CC(=O)N1CCC[C@H]1CCC(N)=O 238046020 572917276 /nfs/dbraw/zinc/91/72/76/572917276.db2.gz GQJSCYCPXNOADC-QMMMGPOBSA-N 0 0 184.239 0.263 10 0 ACAERN CC[C@H](C)CNC(=O)[C@H]([NH3+])COC 88004148 572917288 /nfs/dbraw/zinc/91/72/88/572917288.db2.gz HDGDOYLDVQOIFB-JGVFFNPUSA-N 0 0 188.271 0.122 10 0 ACAERN Nc1ncccc1C(=O)[C@@H](O)C1CC1 236368569 573573255 /nfs/dbraw/zinc/57/32/55/573573255.db2.gz ZCKICPPBRWNUEI-QMMMGPOBSA-N 0 0 192.218 0.617 10 0 ACAERN OCCCc1nc2cncnc2[nH]1 141116089 572925488 /nfs/dbraw/zinc/92/54/88/572925488.db2.gz VQKZLWPCOFHORC-UHFFFAOYSA-N 0 0 178.195 0.278 10 0 ACAERN CO[C@H]1Cc2cnn(C)c2C[C@@H]1OC 75945112 572925496 /nfs/dbraw/zinc/92/54/96/572925496.db2.gz QRYBXIOMVNNRMW-UWVGGRQHSA-N 0 0 196.250 0.549 10 0 ACAERN CC[NH2+]CC(=O)c1cn(CC)cn1 308191031 572925499 /nfs/dbraw/zinc/92/54/99/572925499.db2.gz NRGYAGZQXYOKBS-UHFFFAOYSA-N 0 0 181.239 0.695 10 0 ACAERN O=C(Cn1ccnn1)OCC(F)F 308194813 572925505 /nfs/dbraw/zinc/92/55/05/572925505.db2.gz RIMGEXOMXFVFDX-UHFFFAOYSA-N 0 0 191.137 0.086 10 0 ACAERN CCOC(=O)[C@]1(C)O[C@H]1C 141207482 572925506 /nfs/dbraw/zinc/92/55/06/572925506.db2.gz FVKGAEBXCPNLHF-CAHLUQPWSA-N 0 0 144.170 0.727 10 0 ACAERN OCCOCC[C@H]1CCCC[C@H]1O 86359651 572925507 /nfs/dbraw/zinc/92/55/07/572925507.db2.gz OIIZFYQHGFGJGW-NXEZZACHSA-N 0 0 188.267 0.937 10 0 ACAERN CCn1nc(C)cc1CC(CO)CO 86370406 572925540 /nfs/dbraw/zinc/92/55/40/572925540.db2.gz FPJGPNXUCCUJFD-UHFFFAOYSA-N 0 0 198.266 0.355 10 0 ACAERN CCON(C)C(=O)[C@](C)(O)C1CC1 308194828 572925550 /nfs/dbraw/zinc/92/55/50/572925550.db2.gz RJSMBKJNJGJNIR-SECBINFHSA-N 0 0 187.239 0.557 10 0 ACAERN CCc1noc(CC(=O)OC)n1 86436116 572937778 /nfs/dbraw/zinc/93/77/78/572937778.db2.gz SDHDSJZWVRSSTH-UHFFFAOYSA-N 0 0 170.168 0.348 10 0 ACAERN CCOC[C@](C)(O)c1ncnn1C 308196289 572937802 /nfs/dbraw/zinc/93/78/02/572937802.db2.gz MUSODAHZWPGWRX-QMMMGPOBSA-N 0 0 185.227 0.059 10 0 ACAERN CCOC(=O)[C@H](C)c1nncn1CC 86436561 572937805 /nfs/dbraw/zinc/93/78/05/572937805.db2.gz GBMBVTLNILBQQZ-SSDOTTSWSA-N 0 0 197.238 0.965 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])c1ccccn1 57936284 572937824 /nfs/dbraw/zinc/93/78/24/572937824.db2.gz ZMVIMEIXRPYVMS-XPUUQOCRSA-N 0 0 180.207 0.802 10 0 ACAERN CCOC(=O)C1(c2nncn2C)CC1 86436880 572937825 /nfs/dbraw/zinc/93/78/25/572937825.db2.gz CKLKQLBDIWCBDB-UHFFFAOYSA-N 0 0 195.222 0.410 10 0 ACAERN CC[C@H]([NH3+])C(=O)O[C@@H](C)C[NH+](C)C 308195459 572937829 /nfs/dbraw/zinc/93/78/29/572937829.db2.gz MIGGCBHUGBVFDB-YUMQZZPRSA-N 0 0 188.271 0.217 10 0 ACAERN Cc1oc(C)c([C@H](N)C[NH3+])c1C(=O)[O-] 713782277 572937834 /nfs/dbraw/zinc/93/78/34/572937834.db2.gz ZSMQRCLWTCHKSG-ZCFIWIBFSA-N 0 0 198.222 0.553 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])c1ccccn1 57936296 572937872 /nfs/dbraw/zinc/93/78/72/572937872.db2.gz ZMVIMEIXRPYVMS-POYBYMJQSA-N 0 0 180.207 0.802 10 0 ACAERN CCCOC[C@@H](O)c1cnn(C)n1 308196125 572937901 /nfs/dbraw/zinc/93/79/01/572937901.db2.gz RBFMNIVDQUXUPA-MRVPVSSYSA-N 0 0 185.227 0.275 10 0 ACAERN CC(=O)CCCCN1CCOCC1=O 86433336 572937922 /nfs/dbraw/zinc/93/79/22/572937922.db2.gz JNPKTUJPWNHBHA-UHFFFAOYSA-N 0 0 199.250 0.605 10 0 ACAERN COC(=O)Cc1nc([C@H]2C[C@H]2C)no1 86436296 572937941 /nfs/dbraw/zinc/93/79/41/572937941.db2.gz FTBGEHJSFMXMRX-RITPCOANSA-N 0 0 196.206 0.909 10 0 ACAERN COC(=O)Cc1nc(C(C)C)nn1C 86436705 572937944 /nfs/dbraw/zinc/93/79/44/572937944.db2.gz NIHDHPSVQCDMRU-UHFFFAOYSA-N 0 0 197.238 0.654 10 0 ACAERN CC(C)CC[C@@H]([NH3+])[C@H](O)C(=O)[O-] 238114752 572937950 /nfs/dbraw/zinc/93/79/50/572937950.db2.gz SALSALVPADKXPF-RQJHMYQMSA-N 0 0 175.228 0.195 10 0 ACAERN CC1C[NH+]([C@@H](C(=O)[O-])C2CC2)C1 86684751 573574852 /nfs/dbraw/zinc/57/48/52/573574852.db2.gz AZCXHYNJRHHZFC-MRVPVSSYSA-N 0 0 169.224 0.801 10 0 ACAERN CCOCCC[N@H+](C)[C@@H](C)C(N)=O 308191167 572925943 /nfs/dbraw/zinc/92/59/43/572925943.db2.gz OCVWEERQXUZOJK-QMMMGPOBSA-N 0 0 188.271 0.219 10 0 ACAERN CNC(=O)CC(=O)OCCC(C)C 308191438 572925971 /nfs/dbraw/zinc/92/59/71/572925971.db2.gz OICBDOCMTRVQIZ-UHFFFAOYSA-N 0 0 187.239 0.712 10 0 ACAERN CCON(C)C(=O)[C@@](C)(O)C1CC1 308194829 572925983 /nfs/dbraw/zinc/92/59/83/572925983.db2.gz RJSMBKJNJGJNIR-VIFPVBQESA-N 0 0 187.239 0.557 10 0 ACAERN CCOC[C@H](O)CCC(C)=O 86352523 572926008 /nfs/dbraw/zinc/92/60/08/572926008.db2.gz REPZPRHEIURKOM-MRVPVSSYSA-N 0 0 160.213 0.753 10 0 ACAERN CCOC[C@@H](O)CCC(C)=O 86352525 572926018 /nfs/dbraw/zinc/92/60/18/572926018.db2.gz REPZPRHEIURKOM-QMMMGPOBSA-N 0 0 160.213 0.753 10 0 ACAERN CCCC(CO)(CO)CCOC 86370830 572926029 /nfs/dbraw/zinc/92/60/29/572926029.db2.gz VDLZCNAPUPCJSX-UHFFFAOYSA-N 0 0 176.256 0.794 10 0 ACAERN CCOCCCCOC(=O)[C@H](C)O 308191102 572926065 /nfs/dbraw/zinc/92/60/65/572926065.db2.gz NYHBOBNNQGHQPE-QMMMGPOBSA-N 0 0 190.239 0.727 10 0 ACAERN O=Cc1ccc2c(n1)CCO2 141164050 572926098 /nfs/dbraw/zinc/92/60/98/572926098.db2.gz WIYKHZRYISKDML-UHFFFAOYSA-N 0 0 149.149 0.829 10 0 ACAERN CCC[C@H](C)OC(=O)[C@@H](N)[C@H](C)O 299982246 572926106 /nfs/dbraw/zinc/92/61/06/572926106.db2.gz RLPLLKXMWGVGHN-FXQIFTODSA-N 0 0 189.255 0.426 10 0 ACAERN CC(=O)O[C@H](CO)[C@@H](O)C(C)(C)C 238087181 572926131 /nfs/dbraw/zinc/92/61/31/572926131.db2.gz HAMGJUQETNWFMW-HTQZYQBOSA-N 0 0 190.239 0.317 10 0 ACAERN CC[C@H]([NH2+]CC(=O)[O-])[C@@H]1CCOC1 308191619 572926132 /nfs/dbraw/zinc/92/61/32/572926132.db2.gz ODNOLBNSHBGDTI-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@H](CC(=O)[O-])[NH+]1CC2(CC2)C1 86683690 573574861 /nfs/dbraw/zinc/57/48/61/573574861.db2.gz TVWSMWSBRDHLAF-SSDOTTSWSA-N 0 0 169.224 0.945 10 0 ACAERN O=C([O-])c1coc([C@H]2C[NH2+]CCO2)n1 257832492 573574879 /nfs/dbraw/zinc/57/48/79/573574879.db2.gz JVLQUDMBBSTTOQ-ZCFIWIBFSA-N 0 0 198.178 0.034 10 0 ACAERN C[C@@H]1[C@@H](O)C[C@@H]([NH3+])c2nccn21 238445244 573574883 /nfs/dbraw/zinc/57/48/83/573574883.db2.gz NBJUJBJTDYQHKL-QYNIQEEDSA-N 0 0 167.212 0.209 10 0 ACAERN C[C@H](O)c1nc(Cl)n[nH]1 238445009 573574898 /nfs/dbraw/zinc/57/48/98/573574898.db2.gz YNRMFGXMLXCVBP-REOHCLBHSA-N 0 0 147.565 0.511 10 0 ACAERN CC1C[NH+]([C@H](C(=O)[O-])C2CC2)C1 86684749 573574906 /nfs/dbraw/zinc/57/49/06/573574906.db2.gz AZCXHYNJRHHZFC-QMMMGPOBSA-N 0 0 169.224 0.801 10 0 ACAERN COCCOCc1nnsc1N 50831318 572934735 /nfs/dbraw/zinc/93/47/35/572934735.db2.gz VHYFVPUKVZBPJL-UHFFFAOYSA-N 0 0 189.240 0.283 10 0 ACAERN CCOC(=O)[C@H](C)c1ncnn1C 86436614 572937697 /nfs/dbraw/zinc/93/76/97/572937697.db2.gz MMJXIGSTIVFOQW-ZCFIWIBFSA-N 0 0 183.211 0.482 10 0 ACAERN C[C@H](CCO)NC(=O)/C=C/C1CC1 308195691 572937703 /nfs/dbraw/zinc/93/77/03/572937703.db2.gz SAVPKOJOEXJZRQ-WTSVBCDHSA-N 0 0 183.251 0.840 10 0 ACAERN CCSCC(=O)Cc1cnn(C)n1 308195881 572937722 /nfs/dbraw/zinc/93/77/22/572937722.db2.gz MLOLSSURTSDEES-UHFFFAOYSA-N 0 0 199.279 0.680 10 0 ACAERN CCOC(=O)C(C)(C)c1nc[nH]n1 86436816 572937724 /nfs/dbraw/zinc/93/77/24/572937724.db2.gz USTYDQIUQZKGOL-UHFFFAOYSA-N 0 0 183.211 0.645 10 0 ACAERN CCCC(=O)CN1CCOCC1=O 86433338 572937767 /nfs/dbraw/zinc/93/77/67/572937767.db2.gz PSVHLEQTNDJTLV-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN CC[C@H]([NH3+])C(=O)O[C@H](C)C[NH+](C)C 308195458 572937773 /nfs/dbraw/zinc/93/77/73/572937773.db2.gz MIGGCBHUGBVFDB-SFYZADRCSA-N 0 0 188.271 0.217 10 0 ACAERN O=C(OCCF)[C@@H]1[C@@H]2CCCO[C@@H]21 308400993 573576913 /nfs/dbraw/zinc/57/69/13/573576913.db2.gz IMBIGRQAKKROPD-RNJXMRFFSA-N 0 0 188.198 0.924 10 0 ACAERN O=C(CO)C[C@H](O)c1ccccc1F 308636771 573576683 /nfs/dbraw/zinc/57/66/83/573576683.db2.gz ZLLWHESEWXQROA-JTQLQIEISA-N 0 0 198.193 0.811 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)[C@@H](O)CC 308401215 573576748 /nfs/dbraw/zinc/57/67/48/573576748.db2.gz HCCOUJYGOJRTHD-GJMOJQLCSA-N 0 0 187.239 0.051 10 0 ACAERN CC(C)C[C@H](O)CCC(N)=O 238141097 572940184 /nfs/dbraw/zinc/94/01/84/572940184.db2.gz XQLFGDAJTIGGMQ-SSDOTTSWSA-N 0 0 159.229 0.659 10 0 ACAERN COCC(=O)N[C@H](C)[C@@H](C)COC 308197350 572940233 /nfs/dbraw/zinc/94/02/33/572940233.db2.gz NKRDEFXDQUQLJT-JGVFFNPUSA-N 0 0 189.255 0.420 10 0 ACAERN Nn1c(CO)nc2cc(F)ccc21 76047117 572940250 /nfs/dbraw/zinc/94/02/50/572940250.db2.gz LQEJQCGYHAWGFW-UHFFFAOYSA-N 0 0 181.170 0.382 10 0 ACAERN COCCOCc1ncc[nH]c1=O 308197667 572940256 /nfs/dbraw/zinc/94/02/56/572940256.db2.gz NROWQOBNNJHHBL-UHFFFAOYSA-N 0 0 184.195 0.345 10 0 ACAERN C[C@H](CO)Oc1ccc(C[NH3+])nc1 308197471 572940289 /nfs/dbraw/zinc/94/02/89/572940289.db2.gz SALVLPFIEQDBPH-SSDOTTSWSA-N 0 0 182.223 0.300 10 0 ACAERN C[C@@H](O)C(=O)N(C)CCc1cc[nH]c1 258796295 573576773 /nfs/dbraw/zinc/57/67/73/573576773.db2.gz LYNWAZNIPMSFJJ-MRVPVSSYSA-N 0 0 196.250 0.396 10 0 ACAERN CC(C)[C@H]1NCN(CCCF)C1=O 308197226 572940365 /nfs/dbraw/zinc/94/03/65/572940365.db2.gz RZFAXNARTLQCBD-MRVPVSSYSA-N 0 0 188.246 0.760 10 0 ACAERN CC(C)C[C@@H](N)c1nnc(C=O)o1 238141221 572940369 /nfs/dbraw/zinc/94/03/69/572940369.db2.gz URBCCJNEQYQRSG-ZCFIWIBFSA-N 0 0 183.211 0.928 10 0 ACAERN Cn1ccnc1CNCc1ccon1 86452629 572940595 /nfs/dbraw/zinc/94/05/95/572940595.db2.gz QUIMELTVIJMDBZ-UHFFFAOYSA-N 0 0 192.222 0.698 10 0 ACAERN C[C@H](O)c1nc(N)nc(Cl)n1 238445052 573576792 /nfs/dbraw/zinc/57/67/92/573576792.db2.gz AFACODDSCUTSMS-REOHCLBHSA-N 0 0 174.591 0.161 10 0 ACAERN C[C@H](CO)[C@@H](O)C[C@H](O)C(C)(C)C 308209108 572941399 /nfs/dbraw/zinc/94/13/99/572941399.db2.gz VMVLRNNOWYGMQD-VGMNWLOBSA-N 0 0 190.283 0.773 10 0 ACAERN CCC[C@H]1C[C@H]1C(=O)N(C)CCO 308210307 572941401 /nfs/dbraw/zinc/94/14/01/572941401.db2.gz GBGGPFWQZIFYEM-DTWKUNHWSA-N 0 0 185.267 0.873 10 0 ACAERN Nn1c(CO)nc2cccc(F)c21 76047113 572941409 /nfs/dbraw/zinc/94/14/09/572941409.db2.gz DKSYSYOHWONIKQ-UHFFFAOYSA-N 0 0 181.170 0.382 10 0 ACAERN Nc1nnnn1CCOC1CCCC1 86457166 572941416 /nfs/dbraw/zinc/94/14/16/572941416.db2.gz ZVHNLTTUYFYXBK-UHFFFAOYSA-N 0 0 197.242 0.215 10 0 ACAERN CCCC(=O)N(C)CC(C)=O 168744697 572941436 /nfs/dbraw/zinc/94/14/36/572941436.db2.gz SKSJMUYXROUNTG-UHFFFAOYSA-N 0 0 157.213 0.834 10 0 ACAERN CC(C)C[C@@H]([NH3+])[C@@](C)(O)C(=O)[O-] 238139549 572941454 /nfs/dbraw/zinc/94/14/54/572941454.db2.gz HVPRFWQDZPEGCU-HTRCEHHLSA-N 0 0 175.228 0.195 10 0 ACAERN O=C(CSc1nc[nH]n1)OC1CC1 308209929 572941467 /nfs/dbraw/zinc/94/14/67/572941467.db2.gz FWXGRAFNWARORX-UHFFFAOYSA-N 0 0 199.235 0.602 10 0 ACAERN CC(=O)OCC(=O)[C@H](O)C(C)(C)C 238140168 572941468 /nfs/dbraw/zinc/94/14/68/572941468.db2.gz ATLXXAQMQJQQMW-QMMMGPOBSA-N 0 0 188.223 0.526 10 0 ACAERN C[C@H](OC(=O)N(C)C)[C@@H](C)O 238444591 573576799 /nfs/dbraw/zinc/57/67/99/573576799.db2.gz FNLNDSPKTMJKCN-RITPCOANSA-N 0 0 161.201 0.454 10 0 ACAERN CCC=CC(=O)NCc1nc[nH]n1 308210323 572941492 /nfs/dbraw/zinc/94/14/92/572941492.db2.gz GBRSZDHUSSAITL-ARJAWSKDSA-N 0 0 180.211 0.387 10 0 ACAERN Cc1n[nH]c(C)c1/C=C\C(N)=O 211678027 572945822 /nfs/dbraw/zinc/94/58/22/572945822.db2.gz ABHHUUMDRCBNFS-ARJAWSKDSA-N 0 0 165.196 0.525 10 0 ACAERN CCOC(=O)C[C@H](O)[C@@H](CC)OC 308208679 572947825 /nfs/dbraw/zinc/94/78/25/572947825.db2.gz JVLMGUQYGZVUPZ-JGVFFNPUSA-N 0 0 190.239 0.726 10 0 ACAERN COC(=O)C[C@@H](C)NCc1ccon1 88053891 572947826 /nfs/dbraw/zinc/94/78/26/572947826.db2.gz XOWOFONIGQIEFG-SSDOTTSWSA-N 0 0 198.222 0.716 10 0 ACAERN c1cc([C@@H]2COCCN2)n(C2CC2)n1 76137095 572947873 /nfs/dbraw/zinc/94/78/73/572947873.db2.gz CIXMSTRQWHQCDW-VIFPVBQESA-N 0 0 193.250 0.879 10 0 ACAERN [NH3+]C[C@H](Cc1nccs1)C(=O)[O-] 76137295 572947877 /nfs/dbraw/zinc/94/78/77/572947877.db2.gz KIBLTDFKRMKCTI-YFKPBYRVSA-N 0 0 186.236 0.345 10 0 ACAERN CCN[C@H](COC)c1nc[nH]n1 86525883 572947887 /nfs/dbraw/zinc/94/78/87/572947887.db2.gz YWFAXMVPYGIKDU-ZCFIWIBFSA-N 0 0 170.216 0.102 10 0 ACAERN CCCOC[C@@H](NCC)c1nc[nH]n1 86525889 572947924 /nfs/dbraw/zinc/94/79/24/572947924.db2.gz PFLFOCOVZOQMQH-MRVPVSSYSA-N 0 0 198.270 0.882 10 0 ACAERN CCOC(=O)CCNCc1ccon1 88053513 572947927 /nfs/dbraw/zinc/94/79/27/572947927.db2.gz UONUQFOSYIHDOZ-UHFFFAOYSA-N 0 0 198.222 0.717 10 0 ACAERN [NH3+]C[C@@H](O)Cc1ccc(C(=O)[O-])cc1 76165737 572947938 /nfs/dbraw/zinc/94/79/38/572947938.db2.gz MEFRMVRTZIQYER-VIFPVBQESA-N 0 0 195.218 0.247 10 0 ACAERN [NH3+]C[C@H](O)Cc1cccc(C(=O)[O-])c1 76165740 572947943 /nfs/dbraw/zinc/94/79/43/572947943.db2.gz KBZNCVQSWKGQSN-SECBINFHSA-N 0 0 195.218 0.247 10 0 ACAERN Nc1ccccc1C[C@@H](C[NH3+])C(=O)[O-] 76137301 572947948 /nfs/dbraw/zinc/94/79/48/572947948.db2.gz CLUQRYPLVYXGKW-QMMMGPOBSA-N 0 0 194.234 0.471 10 0 ACAERN CCOC[C@H](NC)c1nc[nH]n1 86525878 572947949 /nfs/dbraw/zinc/94/79/49/572947949.db2.gz VYKROIVGVQYUIM-LURJTMIESA-N 0 0 170.216 0.102 10 0 ACAERN CCCOC[C@H](N)c1nc[nH]n1 86525872 572947955 /nfs/dbraw/zinc/94/79/55/572947955.db2.gz UNKBDSAAMDVPTH-LURJTMIESA-N 0 0 170.216 0.231 10 0 ACAERN CC(C)NCc1nnns1 259517648 573576811 /nfs/dbraw/zinc/57/68/11/573576811.db2.gz RIPFMSIQPNMGIH-UHFFFAOYSA-N 0 0 158.230 0.431 10 0 ACAERN CC(=O)O[C@H](C)C(=O)N1CCCC1 308220786 572949696 /nfs/dbraw/zinc/94/96/96/572949696.db2.gz CBFBRGQVZQNLEV-SSDOTTSWSA-N 0 0 185.223 0.560 10 0 ACAERN CC(=O)OCCCn1ccnc1C=O 238145822 572949698 /nfs/dbraw/zinc/94/96/98/572949698.db2.gz OHDNGKAOLJXRTC-UHFFFAOYSA-N 0 0 196.206 0.649 10 0 ACAERN CC(=O)[C@H]1C[C@@H](C)CNC1=O 144317952 573576879 /nfs/dbraw/zinc/57/68/79/573576879.db2.gz XJPMPSDTSDFHIW-IYSWYEEDSA-N 0 0 155.197 0.348 10 0 ACAERN COCC(=O)Cc1cccnc1 86521493 572952628 /nfs/dbraw/zinc/95/26/28/572952628.db2.gz RPASEOVMIIGJLY-UHFFFAOYSA-N 0 0 165.192 0.840 10 0 ACAERN CCCOC[C@@](C)(O)COC 86518781 572952631 /nfs/dbraw/zinc/95/26/31/572952631.db2.gz DHIVHWBBPYHKGR-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN COC[C@](C)(O)COC(C)C 86518789 572952633 /nfs/dbraw/zinc/95/26/33/572952633.db2.gz QAZOWWIAECIZSZ-QMMMGPOBSA-N 0 0 162.229 0.809 10 0 ACAERN CCOC[C@@H](O)[C@@H]1CCCOC1 86519773 572952781 /nfs/dbraw/zinc/95/27/81/572952781.db2.gz QDPRXLDDDUFMOD-RKDXNWHRSA-N 0 0 174.240 0.810 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccccc1N 76171566 572952782 /nfs/dbraw/zinc/95/27/82/572952782.db2.gz ODVKQJKFRLUSFE-QMMMGPOBSA-N 0 0 180.207 0.614 10 0 ACAERN COC[C@H](O)c1cncn1C1CC1 86521284 572952794 /nfs/dbraw/zinc/95/27/94/572952794.db2.gz GGQVDHSAUNTJNO-VIFPVBQESA-N 0 0 182.223 0.898 10 0 ACAERN CCOC[C@](O)(CC)COC 86520282 572952822 /nfs/dbraw/zinc/95/28/22/572952822.db2.gz DQVVDXRYCRGGRK-QMMMGPOBSA-N 0 0 162.229 0.810 10 0 ACAERN C[NH2+][C@@H](Cc1nc(C)c(C)o1)C(=O)[O-] 76171106 572952825 /nfs/dbraw/zinc/95/28/25/572952825.db2.gz UQDFMXDAWUQGIW-ZETCQYMHSA-N 0 0 198.222 0.507 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccccc1N 76171569 572952837 /nfs/dbraw/zinc/95/28/37/572952837.db2.gz ODVKQJKFRLUSFE-MRVPVSSYSA-N 0 0 180.207 0.614 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cc(N)ccc1C 76171598 572952849 /nfs/dbraw/zinc/95/28/49/572952849.db2.gz PXJCPSWPEQQJGV-VIFPVBQESA-N 0 0 194.234 0.922 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(N)cc1 76171558 572952851 /nfs/dbraw/zinc/95/28/51/572952851.db2.gz FGVXUULFXMSPIP-MRVPVSSYSA-N 0 0 180.207 0.614 10 0 ACAERN C[NH2+][C@@H](Cc1nc(C)co1)C(=O)[O-] 76171103 572952853 /nfs/dbraw/zinc/95/28/53/572952853.db2.gz PIOCZVYNACIEMW-LURJTMIESA-N 0 0 184.195 0.198 10 0 ACAERN CC(=O)OCCCCC[C@H](O)CO 238144380 572952865 /nfs/dbraw/zinc/95/28/65/572952865.db2.gz DGKYWEYCTTZEQY-VIFPVBQESA-N 0 0 190.239 0.463 10 0 ACAERN C[C@@H](O)CCC(=O)NCc1ccon1 88061472 572952866 /nfs/dbraw/zinc/95/28/66/572952866.db2.gz JGJMQEQBBFAMGV-SSDOTTSWSA-N 0 0 198.222 0.452 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1ccc(N)nc1 76171576 572952882 /nfs/dbraw/zinc/95/28/82/572952882.db2.gz HJOVPUCABCHUGU-ZETCQYMHSA-N 0 0 181.195 0.009 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])c1cccc(N)c1 76171560 572952888 /nfs/dbraw/zinc/95/28/88/572952888.db2.gz CUPSJUBMDALOLM-QMMMGPOBSA-N 0 0 180.207 0.614 10 0 ACAERN CC(C)OC[C@@H](O)c1ncccn1 86522519 572953595 /nfs/dbraw/zinc/95/35/95/572953595.db2.gz UASLVMYPBQARNI-MRVPVSSYSA-N 0 0 182.223 0.935 10 0 ACAERN COc1c[nH]c([C@@H]([NH3+])C(=O)[O-])c1 238442559 573583610 /nfs/dbraw/zinc/58/36/10/573583610.db2.gz YJWZOCYGDVFTKR-ZCFIWIBFSA-N 0 0 170.168 0.108 10 0 ACAERN C[C@@H]1C[C@@](C)(COC(N)=O)CO1 238442783 573583620 /nfs/dbraw/zinc/58/36/20/573583620.db2.gz OLBIOLLEEZJGCZ-HTRCEHHLSA-N 0 0 173.212 0.897 10 0 ACAERN CN(CC[C@H]([NH3+])C(=O)[O-])c1cc[nH]c1 258807403 573583625 /nfs/dbraw/zinc/58/36/25/573583625.db2.gz BEAUHFCEXVAAHL-QMMMGPOBSA-N 0 0 197.238 0.253 10 0 ACAERN COC[C@](C)(O)[C@H]1CCCOC1 224952592 573583628 /nfs/dbraw/zinc/58/36/28/573583628.db2.gz LVHZRSYECDSTLQ-IUCAKERBSA-N 0 0 174.240 0.810 10 0 ACAERN c1cn(-c2ncns2)cn1 83675977 573585721 /nfs/dbraw/zinc/58/57/21/573585721.db2.gz DRJLPZWOQGESQZ-UHFFFAOYSA-N 0 0 152.182 0.724 10 0 ACAERN C[C@@H]1C[C@@]2(C)C[C@@](O)(C1)NC(=O)N2 238445683 573583632 /nfs/dbraw/zinc/58/36/32/573583632.db2.gz MKHNXKJDNGRYER-YEPSODPASA-N 0 0 184.239 0.567 10 0 ACAERN Nc1ncnnc1-c1ccccn1 259116229 573583636 /nfs/dbraw/zinc/58/36/36/573583636.db2.gz IHAMMJHHDMSZKF-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Cc1noc(CNc2ncns2)n1 83653692 573585493 /nfs/dbraw/zinc/58/54/93/573585493.db2.gz PGZKQWQRFPIDGZ-UHFFFAOYSA-N 0 0 197.223 0.842 10 0 ACAERN C[C@@H]1[C@@H]2NC(=S)NC(=O)[C@@H]2C1(C)C 238442484 573585496 /nfs/dbraw/zinc/58/54/96/573585496.db2.gz ANPMDIXPUDNZCX-PBXRRBTRSA-N 0 0 198.291 0.651 10 0 ACAERN COC(=O)C1(c2ncnn2C)CC1 86712458 573585513 /nfs/dbraw/zinc/58/55/13/573585513.db2.gz MTELENWFFHITRI-UHFFFAOYSA-N 0 0 181.195 0.020 10 0 ACAERN COC(=O)[C@H]1CCC[S@@](=O)CC1 259516355 573585525 /nfs/dbraw/zinc/58/55/25/573585525.db2.gz CPOQHOBWFLEIAD-JVXZTZIISA-N 0 0 190.264 0.708 10 0 ACAERN C[C@@H]1C(=O)O[C@](C)(C(N)=O)[C@@H]1C 238442062 573585535 /nfs/dbraw/zinc/58/55/35/573585535.db2.gz YYNVOYAHUUMZCH-UUEMRFSQSA-N 0 0 171.196 0.059 10 0 ACAERN NC(=O)c1cccn1[C@@H]1C=C[C@@H](O)C1 208284350 572957361 /nfs/dbraw/zinc/95/73/61/572957361.db2.gz GOQJRBGYNVYAAB-HTQZYQBOSA-N 0 0 192.218 0.449 10 0 ACAERN CCOC(=O)[C@H](CC)N(C)C(C)=O 308403872 573585584 /nfs/dbraw/zinc/58/55/84/573585584.db2.gz INEZFLBPPKISOT-QMMMGPOBSA-N 0 0 187.239 0.806 10 0 ACAERN c1c[nH]c(CNc2ncns2)n1 83669362 573585596 /nfs/dbraw/zinc/58/55/96/573585596.db2.gz APXXDGLHDIEUDO-UHFFFAOYSA-N 0 0 181.224 0.873 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])c1cnn(C)c1C 86553303 572960991 /nfs/dbraw/zinc/96/09/91/572960991.db2.gz QQTPTTFQSRJNPI-MRVPVSSYSA-N 0 0 197.238 0.464 10 0 ACAERN CC[S@@](=O)CC(C)(C)C(=O)OC 86595545 572961014 /nfs/dbraw/zinc/96/10/14/572961014.db2.gz FIEKCYAGNZJBFO-LBPRGKRZSA-N 0 0 192.280 0.954 10 0 ACAERN CN(C)CC[NH2+]CC(C)(C)C(=O)[O-] 86593859 572966674 /nfs/dbraw/zinc/96/66/74/572966674.db2.gz AHOUCEFWMJYAFO-UHFFFAOYSA-N 0 0 188.271 0.248 10 0 ACAERN CC(C)OC(=O)C[C@@](C)(O)CCO 238173896 572966692 /nfs/dbraw/zinc/96/66/92/572966692.db2.gz KQJAWBOYFDPHDR-VIFPVBQESA-N 0 0 190.239 0.462 10 0 ACAERN CCOCC[NH2+]CC(C)(C)C(=O)[O-] 86593983 572966726 /nfs/dbraw/zinc/96/67/26/572966726.db2.gz DPZNZNBWPUSKDO-UHFFFAOYSA-N 0 0 189.255 0.723 10 0 ACAERN COCCOc1cc(C)ncc1CO 88110453 572966777 /nfs/dbraw/zinc/96/67/77/572966777.db2.gz MLWZIKYHMWRIAD-UHFFFAOYSA-N 0 0 197.234 0.908 10 0 ACAERN C[C@@H](O)[C@@]12O[C@@H]1CCCCC2=O 238442845 573585644 /nfs/dbraw/zinc/58/56/44/573585644.db2.gz VMZXHKQTXJVCOZ-VDAHYXPESA-N 0 0 170.208 0.648 10 0 ACAERN CC(=O)SC[C@@H](C)CO 59163840 572966837 /nfs/dbraw/zinc/96/68/37/572966837.db2.gz JNGNZQLMUAAVQY-YFKPBYRVSA-N 0 0 148.227 0.895 10 0 ACAERN CC(C)OC(=O)C[C@](C)(O)CCO 238174315 572966851 /nfs/dbraw/zinc/96/68/51/572966851.db2.gz KQJAWBOYFDPHDR-SECBINFHSA-N 0 0 190.239 0.462 10 0 ACAERN COCCCOc1ccncc1CO 88110409 572966853 /nfs/dbraw/zinc/96/68/53/572966853.db2.gz QFPXMNLWPYRZET-UHFFFAOYSA-N 0 0 197.234 0.989 10 0 ACAERN CN(C)C(=O)CN(C)[C@@H]1CCC(=O)C1 86618078 572966857 /nfs/dbraw/zinc/96/68/57/572966857.db2.gz OJCMJGBMRRQLSH-MRVPVSSYSA-N 0 0 198.266 0.128 10 0 ACAERN c1nsc(NCc2nc[nH]n2)n1 83653602 573585655 /nfs/dbraw/zinc/58/56/55/573585655.db2.gz MRDHRCOZHNFAAB-UHFFFAOYSA-N 0 0 182.212 0.268 10 0 ACAERN CCOCCO[C@@H]1CC[C@@H](O)C1 86621495 572967831 /nfs/dbraw/zinc/96/78/31/572967831.db2.gz LGTZRNMTOZILQG-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN N[C@@H](C[NH2+]C[C@H]1CC=CCC1)C(=O)[O-] 236292467 572967836 /nfs/dbraw/zinc/96/78/36/572967836.db2.gz SIVYKIHXZLHDNB-IUCAKERBSA-N 0 0 198.266 0.344 10 0 ACAERN CC(=O)C(=O)Nc1cc[nH]c1 258807898 573585681 /nfs/dbraw/zinc/58/56/81/573585681.db2.gz AKGBDIHYUQRUQY-UHFFFAOYSA-N 0 0 152.153 0.542 10 0 ACAERN CCOCCO[C@@H]1CC[C@H](O)C1 86621493 572967895 /nfs/dbraw/zinc/96/78/95/572967895.db2.gz LGTZRNMTOZILQG-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1ccc(N(C)C(=O)CO)o1 258806880 573585689 /nfs/dbraw/zinc/58/56/89/573585689.db2.gz KNFVOJGNIKMVQA-UHFFFAOYSA-N 0 0 169.180 0.543 10 0 ACAERN COC[C@H](C)N(C)C(=O)n1ccnc1 88121072 572968069 /nfs/dbraw/zinc/96/80/69/572968069.db2.gz VKWXJXVGCLACEW-QMMMGPOBSA-N 0 0 197.238 0.818 10 0 ACAERN N[C@@H](C[NH2+]C[C@@H]1CC=CCC1)C(=O)[O-] 236292744 572968077 /nfs/dbraw/zinc/96/80/77/572968077.db2.gz SIVYKIHXZLHDNB-BDAKNGLRSA-N 0 0 198.266 0.344 10 0 ACAERN CC(C)OC(=O)[C@@H]1C[C@H]1C(N)=O 238179117 572968083 /nfs/dbraw/zinc/96/80/83/572968083.db2.gz XUOXPCACGODQEF-PHDIDXHHSA-N 0 0 171.196 0.059 10 0 ACAERN C[C@H](O)CN(C)C(=O)n1ccnc1 88121122 572968086 /nfs/dbraw/zinc/96/80/86/572968086.db2.gz PHNMCDQYDKFADS-ZETCQYMHSA-N 0 0 183.211 0.164 10 0 ACAERN CC(C)[C@H](CO)NC(=O)n1ccnc1 88121200 572968156 /nfs/dbraw/zinc/96/81/56/572968156.db2.gz VKUCBUISMGDOJM-QMMMGPOBSA-N 0 0 197.238 0.458 10 0 ACAERN CC(C)N(CCO)C(=O)n1ccnc1 88121114 572968161 /nfs/dbraw/zinc/96/81/61/572968161.db2.gz OTQMBRWELDIYAN-UHFFFAOYSA-N 0 0 197.238 0.554 10 0 ACAERN C[C@@H](O)CN(C)C(=O)n1ccnc1 88121123 572968173 /nfs/dbraw/zinc/96/81/73/572968173.db2.gz PHNMCDQYDKFADS-SSDOTTSWSA-N 0 0 183.211 0.164 10 0 ACAERN CC[C@@](C)(CO)NC(=O)n1ccnc1 88121175 572968176 /nfs/dbraw/zinc/96/81/76/572968176.db2.gz SUWFPVBHEKYBKB-VIFPVBQESA-N 0 0 197.238 0.602 10 0 ACAERN COCCCO[C@@H]1CC[C@H](O)C1 86621315 572968201 /nfs/dbraw/zinc/96/82/01/572968201.db2.gz XCVQMJVLYUYKED-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN C=CO[C@@H](C)O[C@@H](C)O 113289480 572998850 /nfs/dbraw/zinc/99/88/50/572998850.db2.gz RKJVVDKBQXKHIN-NTSWFWBYSA-N 0 0 132.159 0.847 10 0 ACAERN CCCCC(=O)N[C@@H](CO)CCO 308219002 572998854 /nfs/dbraw/zinc/99/88/54/572998854.db2.gz KIUXWUSOWDSXCK-MRVPVSSYSA-N 0 0 189.255 0.036 10 0 ACAERN CC(C)(C)N1C(=O)COC[C@H]1CO 258211841 572998871 /nfs/dbraw/zinc/99/88/71/572998871.db2.gz QKMCQUCWOCBPQU-SSDOTTSWSA-N 0 0 187.239 0.005 10 0 ACAERN CCCC(=O)[C@@H]1CNC(=O)C1 238241893 572998882 /nfs/dbraw/zinc/99/88/82/572998882.db2.gz CDGPGNZKVZJKNO-LURJTMIESA-N 0 0 155.197 0.492 10 0 ACAERN CSC(=O)c1cnn(C)c1N 257919674 572998896 /nfs/dbraw/zinc/99/88/96/572998896.db2.gz NKBTYTJARILQHR-UHFFFAOYSA-N 0 0 171.225 0.506 10 0 ACAERN Nc1cnoc1C(=O)NC1CCC1 258209451 572998906 /nfs/dbraw/zinc/99/89/06/572998906.db2.gz WCBRCZSSOGHLDU-UHFFFAOYSA-N 0 0 181.195 0.539 10 0 ACAERN CC(C)C[C@@H]1COC[C@H](C(=O)[O-])[NH2+]1 257922272 572998914 /nfs/dbraw/zinc/99/89/14/572998914.db2.gz RPRSSWOLQRBZCM-HTQZYQBOSA-N 0 0 187.239 0.474 10 0 ACAERN C[C@@H](CO)CNC(=O)n1ccnc1 88121184 572968521 /nfs/dbraw/zinc/96/85/21/572968521.db2.gz VNPFNWMXRATZSF-SSDOTTSWSA-N 0 0 183.211 0.069 10 0 ACAERN COC[C@@H](C)N(C)C(=O)n1ccnc1 88121073 572968524 /nfs/dbraw/zinc/96/85/24/572968524.db2.gz VKWXJXVGCLACEW-MRVPVSSYSA-N 0 0 197.238 0.818 10 0 ACAERN C[C@H](CO)CNC(=O)n1ccnc1 88121183 572968559 /nfs/dbraw/zinc/96/85/59/572968559.db2.gz VNPFNWMXRATZSF-ZETCQYMHSA-N 0 0 183.211 0.069 10 0 ACAERN CCOC(=O)[C@@H](F)n1ccccc1=O 88126723 572968566 /nfs/dbraw/zinc/96/85/66/572968566.db2.gz JPKOPCPDZCBPTR-QMMMGPOBSA-N 0 0 199.181 0.880 10 0 ACAERN O=C([O-])COCC[NH+]1CCCC1 86658712 572969757 /nfs/dbraw/zinc/96/97/57/572969757.db2.gz LJRCICJPJZVYCQ-UHFFFAOYSA-N 0 0 173.212 0.183 10 0 ACAERN O=C1CC[C@@H](SC[C@@H](O)CO)C1 86661061 572970202 /nfs/dbraw/zinc/97/02/02/572970202.db2.gz FFYNTIHVNKMEPR-JGVFFNPUSA-N 0 0 190.264 0.194 10 0 ACAERN CCOC(=O)[C@@H](F)n1ccc(=O)cc1 88127382 572970203 /nfs/dbraw/zinc/97/02/03/572970203.db2.gz LXQGUZZVVVHYJM-QMMMGPOBSA-N 0 0 199.181 0.880 10 0 ACAERN O=C1CCC[C@H]1SC[C@@H](O)CO 86661058 572970218 /nfs/dbraw/zinc/97/02/18/572970218.db2.gz ZLIXYBHLTJPIEM-POYBYMJQSA-N 0 0 190.264 0.194 10 0 ACAERN CC[S@@](=O)Cc1cccnc1C[NH3+] 88144190 572970236 /nfs/dbraw/zinc/97/02/36/572970236.db2.gz KZQUTAYIELRLGP-ZDUSSCGKSA-N 0 0 198.291 0.809 10 0 ACAERN CCC(=O)[C@@H](C)SC[C@@H](O)CO 86661101 572970238 /nfs/dbraw/zinc/97/02/38/572970238.db2.gz WFVZCISUFBLZDX-RQJHMYQMSA-N 0 0 192.280 0.440 10 0 ACAERN [NH3+][C@H](c1cccc(F)c1)[C@H](O)CO 713804773 572970246 /nfs/dbraw/zinc/97/02/46/572970246.db2.gz UKQYTGDFULDOMO-RKDXNWHRSA-N 0 0 185.198 0.179 10 0 ACAERN CC(=O)CCCSC[C@@H](O)CO 86660990 572970252 /nfs/dbraw/zinc/97/02/52/572970252.db2.gz MBOWBOGMJWOCPK-QMMMGPOBSA-N 0 0 192.280 0.442 10 0 ACAERN CC(=O)CCCSC[C@H](O)CO 86660989 572970261 /nfs/dbraw/zinc/97/02/61/572970261.db2.gz MBOWBOGMJWOCPK-MRVPVSSYSA-N 0 0 192.280 0.442 10 0 ACAERN CC(C)CO 199957147 572974379 /nfs/dbraw/zinc/97/43/79/572974379.db2.gz HEOSSJZGTKYIGL-BYPYZUCNSA-N 0 0 73.115 0.449 10 0 ACAERN COC(C)(C)C[C@H]1CNC(=O)C1 234654732 572974867 /nfs/dbraw/zinc/97/48/67/572974867.db2.gz WDCOKMPQKPBSRK-ZETCQYMHSA-N 0 0 171.240 0.938 10 0 ACAERN CC(=O)CS(=O)(=O)C1CCCC1 59528075 572974886 /nfs/dbraw/zinc/97/48/86/572974886.db2.gz QWEWZNRVMONKPC-UHFFFAOYSA-N 0 0 190.264 0.933 10 0 ACAERN CC(C)[C@@H](C)ON 59534487 572974898 /nfs/dbraw/zinc/97/48/98/572974898.db2.gz RABQKJIIPCWRLL-RXMQYKEDSA-N 0 0 103.165 0.921 10 0 ACAERN CCO[C@@]1(CC(=O)[O-])CC[NH2+]C1 257919550 572999011 /nfs/dbraw/zinc/99/90/11/572999011.db2.gz 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JUNJUIRWQUVVPB-ZETCQYMHSA-N 0 0 154.121 0.439 10 0 ACAERN COCOC(=O)[C@H](C)[C@H](O)C(C)C 308224977 573014397 /nfs/dbraw/zinc/01/43/97/573014397.db2.gz QHMVEVNXSZMMRL-HTQZYQBOSA-N 0 0 190.239 0.787 10 0 ACAERN CN(C(N)=O)c1ccc(NN)cc1 104564439 573014433 /nfs/dbraw/zinc/01/44/33/573014433.db2.gz YHBFATPPBMIPCU-UHFFFAOYSA-N 0 0 180.211 0.487 10 0 ACAERN CC1=C[C@H](CCO)OC1=O 238253393 573014452 /nfs/dbraw/zinc/01/44/52/573014452.db2.gz KVOKTXYFHPPXDQ-LURJTMIESA-N 0 0 142.154 0.241 10 0 ACAERN CC(=O)CCn1ncccc1=O 82381953 573014464 /nfs/dbraw/zinc/01/44/64/573014464.db2.gz CNCGYKYPAQANFM-UHFFFAOYSA-N 0 0 166.180 0.222 10 0 ACAERN CCOC(=O)[C@H](O)C/C=C/CCO 308223170 573014524 /nfs/dbraw/zinc/01/45/24/573014524.db2.gz PEHHCCBFPWVZAE-MPJRPATESA-N 0 0 188.223 0.239 10 0 ACAERN NNc1ccc2[nH]c(=O)ccc2c1 104558733 573014528 /nfs/dbraw/zinc/01/45/28/573014528.db2.gz JXQVKMXMYJVHAU-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN COC(=O)c1ccsc1NN 104562134 573014537 /nfs/dbraw/zinc/01/45/37/573014537.db2.gz LYRFPVSOFCJUBR-UHFFFAOYSA-N 0 0 172.209 0.820 10 0 ACAERN C[C@@H](P)CO 141700857 573014543 /nfs/dbraw/zinc/01/45/43/573014543.db2.gz ALMQRYWLQQXMHR-GSVOUGTGSA-N 0 0 92.078 0.242 10 0 ACAERN CN1C(=O)CNc2cccc(N)c21 259310902 573014568 /nfs/dbraw/zinc/01/45/68/573014568.db2.gz RHLXDJHMSMESSM-UHFFFAOYSA-N 0 0 177.207 0.657 10 0 ACAERN C[C@@H](CCCO)Nc1ccn(C)n1 308223667 573014571 /nfs/dbraw/zinc/01/45/71/573014571.db2.gz DAUHAMUPDYGDEM-QMMMGPOBSA-N 0 0 183.255 0.993 10 0 ACAERN COc1nc(Cl)cc(NN)n1 104560000 573014603 /nfs/dbraw/zinc/01/46/03/573014603.db2.gz NBFWZOFDKWPGEL-UHFFFAOYSA-N 0 0 174.591 0.424 10 0 ACAERN COC(=O)c1csc(NN)n1 104558742 573014613 /nfs/dbraw/zinc/01/46/13/573014613.db2.gz NWFJPKIPBDUPIY-UHFFFAOYSA-N 0 0 173.197 0.215 10 0 ACAERN C[C@H](Nc1[nH]cc[nH+]1)C(=O)[O-] 141702382 573014615 /nfs/dbraw/zinc/01/46/15/573014615.db2.gz YZSOPZXHDQUUJP-BYPYZUCNSA-N 0 0 155.157 0.295 10 0 ACAERN CCCO[C@H]1OCCC[C@H]1O 238252428 573014620 /nfs/dbraw/zinc/01/46/20/573014620.db2.gz XQWQIVGEXQVEKI-SFYZADRCSA-N 0 0 160.213 0.910 10 0 ACAERN COCCCc1cc(N)no1 259311263 573014624 /nfs/dbraw/zinc/01/46/24/573014624.db2.gz RIRGQWHBGGRHPY-UHFFFAOYSA-N 0 0 156.185 0.836 10 0 ACAERN NNC(=S)c1cccc(F)c1 104564451 573014631 /nfs/dbraw/zinc/01/46/31/573014631.db2.gz DYFMGUSPDZSGPO-UHFFFAOYSA-N 0 0 170.212 0.965 10 0 ACAERN NC(=O)C(=O)C1CCCC1 104560608 573014638 /nfs/dbraw/zinc/01/46/38/573014638.db2.gz CZOPKIVSIZQECK-UHFFFAOYSA-N 0 0 141.170 0.231 10 0 ACAERN COC(=O)[C@H](c1nnc(C)[nH]1)C1CC1 259595392 573014645 /nfs/dbraw/zinc/01/46/45/573014645.db2.gz CGABLLPCLWIMOO-ZETCQYMHSA-N 0 0 195.222 0.780 10 0 ACAERN CNOc1cccc(O)c1 258063472 573588215 /nfs/dbraw/zinc/58/82/15/573588215.db2.gz VILYJEMYWHEBET-UHFFFAOYSA-N 0 0 139.154 0.905 10 0 ACAERN C[C@@H](O)CN(C)c1ncns1 83671582 573588218 /nfs/dbraw/zinc/58/82/18/573588218.db2.gz TTWPLTDSOPPGFZ-RXMQYKEDSA-N 0 0 173.241 0.355 10 0 ACAERN COC(=O)c1nccc(F)n1 113639631 573015459 /nfs/dbraw/zinc/01/54/59/573015459.db2.gz JDXUQMDISMSCHX-UHFFFAOYSA-N 0 0 156.116 0.402 10 0 ACAERN C[C@H]1CCNC(=O)N1C 113660645 573015467 /nfs/dbraw/zinc/01/54/67/573015467.db2.gz JUWXVIUUWSKTCB-YFKPBYRVSA-N 0 0 128.175 0.420 10 0 ACAERN CC[C@H](O)CCNC(=O)[C@@H](O)CC 308224855 573015478 /nfs/dbraw/zinc/01/54/78/573015478.db2.gz MOAHVLVPBYBXHS-YUMQZZPRSA-N 0 0 189.255 0.035 10 0 ACAERN CCC[C@H](NC(C)=O)C(=O)N(C)C 308404534 573588228 /nfs/dbraw/zinc/58/82/28/573588228.db2.gz IWYKGXMPPNGODQ-QMMMGPOBSA-N 0 0 186.255 0.379 10 0 ACAERN CC(=O)N1C[C@@H](C)C[C@H](O)C1 238443686 573588230 /nfs/dbraw/zinc/58/82/30/573588230.db2.gz PFDSJGBYZAERNZ-XPUUQOCRSA-N 0 0 157.213 0.236 10 0 ACAERN CC[C@@H](C)N(C)c1n[nH]c(N)n1 85420327 573015533 /nfs/dbraw/zinc/01/55/33/573015533.db2.gz WJOQBFLFADDYCZ-RXMQYKEDSA-N 0 0 169.232 0.622 10 0 ACAERN C[C@H]1C(=O)OC(C)(C)[C@@H]1O 238443644 573588252 /nfs/dbraw/zinc/58/82/52/573588252.db2.gz UTUCFVPOIPOGBD-RFZPGFLSSA-N 0 0 144.170 0.319 10 0 ACAERN CC(=O)CN1NC(C)(C)CC1=O 258503922 573588254 /nfs/dbraw/zinc/58/82/54/573588254.db2.gz KZFFOCOUPZOECZ-UHFFFAOYSA-N 0 0 170.212 0.091 10 0 ACAERN CC[C@@H](C)CNc1n[nH]c(N)n1 85420441 573019369 /nfs/dbraw/zinc/01/93/69/573019369.db2.gz WCAMLEJDHJIOTB-RXMQYKEDSA-N 0 0 169.232 0.845 10 0 ACAERN CC(=O)C(=O)N(C)CCc1ccc[nH]1 258807938 573588283 /nfs/dbraw/zinc/58/82/83/573588283.db2.gz AKWXMJVHARIOKA-UHFFFAOYSA-N 0 0 194.234 0.605 10 0 ACAERN CNC(=O)CCNc1ncns1 83654979 573588288 /nfs/dbraw/zinc/58/82/88/573588288.db2.gz JDUFYMGQYXUUPN-UHFFFAOYSA-N 0 0 186.240 0.086 10 0 ACAERN Nc1nc(N[C@@H]2CCCC[C@H]2O)n[nH]1 85420419 573019969 /nfs/dbraw/zinc/01/99/69/573019969.db2.gz LZTOTSZXPPCZMB-PHDIDXHHSA-N 0 0 197.242 0.102 10 0 ACAERN COc1cncnc1NC[C@@H](C)CO 308478541 573024885 /nfs/dbraw/zinc/02/48/85/573024885.db2.gz FRYAXDHEBRTFKF-SSDOTTSWSA-N 0 0 197.238 0.526 10 0 ACAERN COC[C@@H](C)Nc1nc(N)ns1 85427473 573024906 /nfs/dbraw/zinc/02/49/06/573024906.db2.gz DWJDDVWCQDYUAK-SCSAIBSYSA-N 0 0 188.256 0.567 10 0 ACAERN Cc1cnccc1[C@@](C)([NH3+])C(=O)[O-] 104575828 573024907 /nfs/dbraw/zinc/02/49/07/573024907.db2.gz KKSLDGNFADAVBX-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN C1C[NH2+][C@H]([C@@H]2CCCO2)OC1 258228651 573024915 /nfs/dbraw/zinc/02/49/15/573024915.db2.gz YFKPRFHIQSMWQF-YUMQZZPRSA-N 0 0 157.213 0.501 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1cncc(O)c1 104574653 573024922 /nfs/dbraw/zinc/02/49/22/573024922.db2.gz SBSKDPLUVDFPLW-MRVPVSSYSA-N 0 0 182.179 0.046 10 0 ACAERN CC1=C[C@H](O)[C@H](O)CC1 238254259 573024935 /nfs/dbraw/zinc/02/49/35/573024935.db2.gz XBJFJPIPUOYABO-RQJHMYQMSA-N 0 0 128.171 0.448 10 0 ACAERN C[C@H]1C[C@@H]1Nc1nc(N)ns1 85428467 573024949 /nfs/dbraw/zinc/02/49/49/573024949.db2.gz ZDIRLBKJYBQKLE-IMJSIDKUSA-N 0 0 170.241 0.941 10 0 ACAERN Nc1ccc(F)c([C@@H]([NH3+])C(=O)[O-])c1 104573844 573024952 /nfs/dbraw/zinc/02/49/52/573024952.db2.gz FCTRYQQZIKHGAB-SSDOTTSWSA-N 0 0 184.170 0.492 10 0 ACAERN CC1=C[C@H](O)C[C@H]1O 238253945 573020032 /nfs/dbraw/zinc/02/00/32/573020032.db2.gz RSSYMIFMUFBEAL-NTSWFWBYSA-N 0 0 114.144 0.058 10 0 ACAERN Cc1nc(Cl)nc(NN)n1 104571131 573020040 /nfs/dbraw/zinc/02/00/40/573020040.db2.gz FJEAPYOPIQQONV-UHFFFAOYSA-N 0 0 159.580 0.119 10 0 ACAERN C[C@H]1CCC[C@H]1Nc1n[nH]c(N)n1 85420502 573020082 /nfs/dbraw/zinc/02/00/82/573020082.db2.gz ATMLVZRLPWZJEX-NTSWFWBYSA-N 0 0 181.243 0.987 10 0 ACAERN CCN(CC)OCCCO 238253858 573020224 /nfs/dbraw/zinc/02/02/24/573020224.db2.gz WRHJCCGLGBBCLP-UHFFFAOYSA-N 0 0 147.218 0.642 10 0 ACAERN COC1CCN(c2n[nH]c(N)n2)CC1 85420350 573020232 /nfs/dbraw/zinc/02/02/32/573020232.db2.gz REGKQOHVXYGQLR-UHFFFAOYSA-N 0 0 197.242 0.002 10 0 ACAERN CCCO[P@H](=O)OCCO 238254142 573020245 /nfs/dbraw/zinc/02/02/45/573020245.db2.gz IRBKYNAXDMQJSZ-UHFFFAOYSA-N 0 0 168.129 0.812 10 0 ACAERN CC1(C)N=N[C@@](C)(C(N)=O)C1=O 238255742 573024981 /nfs/dbraw/zinc/02/49/81/573024981.db2.gz YMGBITZWCWFGAY-SSDOTTSWSA-N 0 0 169.184 0.044 10 0 ACAERN CC(=O)OCc1csc(N)n1 113645275 573020258 /nfs/dbraw/zinc/02/02/58/573020258.db2.gz JGDZQIUCRTYLSR-UHFFFAOYSA-N 0 0 172.209 0.788 10 0 ACAERN CCO[C@@H](C)[C@H](O)C(C)=O 238253621 573020263 /nfs/dbraw/zinc/02/02/63/573020263.db2.gz ZROOAYHHOSHRDT-NKWVEPMBSA-N 0 0 146.186 0.361 10 0 ACAERN CC(=O)Nc1cn(C)cn1 141727361 573020264 /nfs/dbraw/zinc/02/02/64/573020264.db2.gz STKIRQNADXEBES-UHFFFAOYSA-N 0 0 139.158 0.379 10 0 ACAERN NC(=O)C1C=CC=CC=C1 104566996 573020269 /nfs/dbraw/zinc/02/02/69/573020269.db2.gz RFWCRHDSCPXYMF-UHFFFAOYSA-N 0 0 135.166 0.770 10 0 ACAERN CC1(C)N=N[C@](C)(C(N)=O)C1=O 238255776 573023577 /nfs/dbraw/zinc/02/35/77/573023577.db2.gz YMGBITZWCWFGAY-ZETCQYMHSA-N 0 0 169.184 0.044 10 0 ACAERN CO[C@@H](C)CN(C)C(=O)[C@@H]1CCO1 308483741 573023594 /nfs/dbraw/zinc/02/35/94/573023594.db2.gz OFGMCZILVHHMTD-YUMQZZPRSA-N 0 0 187.239 0.269 10 0 ACAERN CCCOC(=O)CCn1cnnc1 308482991 573023601 /nfs/dbraw/zinc/02/36/01/573023601.db2.gz NYKCIGCAUNKYOD-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN CCCC[C@H](NN)c1ncnn1CC 308484635 573023609 /nfs/dbraw/zinc/02/36/09/573023609.db2.gz OHKOFULPLMZMRX-QMMMGPOBSA-N 0 0 197.286 0.993 10 0 ACAERN CC[C@@H]([NH3+])/C=C/C(=O)[O-] 113706463 573023610 /nfs/dbraw/zinc/02/36/10/573023610.db2.gz SXHSRDKALKSXIZ-QLSVQJPWSA-N 0 0 129.159 0.365 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cncc(N)n1 82403738 573023617 /nfs/dbraw/zinc/02/36/17/573023617.db2.gz YOADXVIJVVDPGV-RITPCOANSA-N 0 0 164.212 0.879 10 0 ACAERN CCCOc1cc(=O)c1=O 238255716 573023637 /nfs/dbraw/zinc/02/36/37/573023637.db2.gz NLTXKHAWUQWAIJ-UHFFFAOYSA-N 0 0 140.138 0.071 10 0 ACAERN Fc1ccc([C@@H]2COCCN2)cn1 104575248 573023643 /nfs/dbraw/zinc/02/36/43/573023643.db2.gz WUYKVTLVIWNGFI-QMMMGPOBSA-N 0 0 182.198 0.882 10 0 ACAERN CC1=C[C@@H]2C(=O)NC(=N)N[C@@H]2S1 238255626 573023660 /nfs/dbraw/zinc/02/36/60/573023660.db2.gz PGONZWTZWRASDQ-INEUFUBQSA-N 0 0 183.236 0.024 10 0 ACAERN CCC(=O)N[C@@H]1C[C@H]1C 82400093 573023666 /nfs/dbraw/zinc/02/36/66/573023666.db2.gz ZEWMPNGHEWAXGL-PHDIDXHHSA-N 0 0 127.187 0.921 10 0 ACAERN Cn1[nH]c(=O)c2ccc(N)cc21 258473224 573023676 /nfs/dbraw/zinc/02/36/76/573023676.db2.gz INUYYWAOXPDOKG-UHFFFAOYSA-N 0 0 163.180 0.449 10 0 ACAERN C[C@H]1C[C@@H]1Nc1cncc(N)n1 82403739 573023740 /nfs/dbraw/zinc/02/37/40/573023740.db2.gz YOADXVIJVVDPGV-WDSKDSINSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H](C1CCCC1)[C@@H]([NH3+])C(N)=O 215289041 573591377 /nfs/dbraw/zinc/59/13/77/573591377.db2.gz TVTCVTSCYVHIAP-HTRCEHHLSA-N 0 0 170.256 0.625 10 0 ACAERN CCC[C@H](C(=O)[O-])C1=[NH+]CCN1C 82393296 573024596 /nfs/dbraw/zinc/02/45/96/573024596.db2.gz VAXMTRNGNXZNDX-ZETCQYMHSA-N 0 0 184.239 0.831 10 0 ACAERN CC[C@@H](OC)[C@@H](O)Cc1cnn(C)n1 308477600 573024600 /nfs/dbraw/zinc/02/46/00/573024600.db2.gz KBIZGEPINZRADT-DTWKUNHWSA-N 0 0 199.254 0.144 10 0 ACAERN CN[C@@H](C[C@@H](C)O)C(F)(F)F 104573917 573024634 /nfs/dbraw/zinc/02/46/34/573024634.db2.gz FCODZDSNGTZFBJ-UHNVWZDZSA-N 0 0 171.162 0.908 10 0 ACAERN CCCc1nnc(-c2[nH]cnc2N)o1 238254822 573024658 /nfs/dbraw/zinc/02/46/58/573024658.db2.gz ZZKCGOSAQXKUCH-UHFFFAOYSA-N 0 0 193.210 0.994 10 0 ACAERN O=C(Nc1ncc[nH]1)[C@@H]1CCCOC1 82403805 573024669 /nfs/dbraw/zinc/02/46/69/573024669.db2.gz SBDHHSAVWFFDQR-SSDOTTSWSA-N 0 0 195.222 0.197 10 0 ACAERN COc1ccc2c(c1)[C@](C)(N)C(=O)O2 113689913 573024674 /nfs/dbraw/zinc/02/46/74/573024674.db2.gz ZMWVBYAOLSQZHR-JTQLQIEISA-N 0 0 193.202 0.788 10 0 ACAERN C[C@@H]([NH3+])C/C=C\C(=O)[O-] 211871740 573024691 /nfs/dbraw/zinc/02/46/91/573024691.db2.gz IDJLEPZZSIFZGI-DWFCDSDJSA-N 0 0 129.159 0.365 10 0 ACAERN CCCn1ncnc1[C@H](O)[C@H](O)CC 308478347 573024693 /nfs/dbraw/zinc/02/46/93/573024693.db2.gz LUIRJUPCXFZDGD-HTQZYQBOSA-N 0 0 199.254 0.492 10 0 ACAERN CC1=C[C@H]2CC(=O)[C@@H](CO)[C@@H]1O2 238254659 573024697 /nfs/dbraw/zinc/02/46/97/573024697.db2.gz GOEPNSGWQDFOHR-LKEWCRSYSA-N 0 0 168.192 0.281 10 0 ACAERN [NH3+][C@@H]1c2ccccc2O[C@@H]1C(=O)[O-] 113689444 573024745 /nfs/dbraw/zinc/02/47/45/573024745.db2.gz HUIVRCNWABHQSV-SFYZADRCSA-N 0 0 179.175 0.532 10 0 ACAERN CCCn1ncnc1[C@@H](O)COC 308232334 573024760 /nfs/dbraw/zinc/02/47/60/573024760.db2.gz UBRRRWURXMDTAG-ZETCQYMHSA-N 0 0 185.227 0.368 10 0 ACAERN CC[C@H]1CN(C#N)C(=O)N1C 259312885 573024782 /nfs/dbraw/zinc/02/47/82/573024782.db2.gz GSRZKIIIHZEQGO-LURJTMIESA-N 0 0 153.185 0.613 10 0 ACAERN C[C@H](O)COC(=O)[C@@H]1CC[C@@H](C)O1 308229370 573024787 /nfs/dbraw/zinc/02/47/87/573024787.db2.gz FZLWRZSHINOEHM-RNJXMRFFSA-N 0 0 188.223 0.478 10 0 ACAERN C[C@@H](CO)CNc1nc(N)ns1 85428828 573024803 /nfs/dbraw/zinc/02/48/03/573024803.db2.gz UDLGMGULPRULRH-SCSAIBSYSA-N 0 0 188.256 0.161 10 0 ACAERN Cc1nc(N)n(C2CC2)n1 23849886 573024806 /nfs/dbraw/zinc/02/48/06/573024806.db2.gz OEEGXOGBIBHARC-UHFFFAOYSA-N 0 0 138.174 0.504 10 0 ACAERN CCc1cc(Cl)nnc1NN 104572103 573024815 /nfs/dbraw/zinc/02/48/15/573024815.db2.gz NZIDLKCKGFOYFI-UHFFFAOYSA-N 0 0 172.619 0.978 10 0 ACAERN C[C@H]1CCN(c2nc(N)ns2)C1 85437452 573024834 /nfs/dbraw/zinc/02/48/34/573024834.db2.gz OLUBDARLVVLHLI-YFKPBYRVSA-N 0 0 184.268 0.967 10 0 ACAERN Cn1cnc([C@H](O)[C@H]2CC2(C)C)n1 714791055 573024839 /nfs/dbraw/zinc/02/48/39/573024839.db2.gz VTVJGMKTYYPSOM-RNFRBKRXSA-N 0 0 181.239 0.895 10 0 ACAERN CCOC1=N[C@@H](C)C(=O)N[C@@H]1C(C)C 238255573 573024844 /nfs/dbraw/zinc/02/48/44/573024844.db2.gz UFTYIIDMVQWMFD-JGVFFNPUSA-N 0 0 198.266 0.964 10 0 ACAERN Cc1cc(NCCCO)on1 113686628 573024869 /nfs/dbraw/zinc/02/48/69/573024869.db2.gz DZIQOALHIXDNKR-UHFFFAOYSA-N 0 0 156.185 0.777 10 0 ACAERN CCCN(C)C(=O)NCC[C@H](C)O 308229244 573027638 /nfs/dbraw/zinc/02/76/38/573027638.db2.gz OCGLLSXGWXXRGU-QMMMGPOBSA-N 0 0 188.271 0.809 10 0 ACAERN COC[C@H](O)c1ncnn1C(C)C 308227838 573027644 /nfs/dbraw/zinc/02/76/44/573027644.db2.gz RNQQDALRFIESHE-ZETCQYMHSA-N 0 0 185.227 0.539 10 0 ACAERN Cn1nc(C[C@H]2CCCO2)cc1C=O 259315648 573027657 /nfs/dbraw/zinc/02/76/57/573027657.db2.gz RNRSWDNXSGGRDK-SNVBAGLBSA-N 0 0 194.234 0.954 10 0 ACAERN COC(C)(C)[C@H](O)Cc1cnn(C)n1 308476843 573025031 /nfs/dbraw/zinc/02/50/31/573025031.db2.gz JVTUCPLFDKNCIO-MRVPVSSYSA-N 0 0 199.254 0.144 10 0 ACAERN COC[C@H](C)Nc1nc(N)ns1 85427472 573025046 /nfs/dbraw/zinc/02/50/46/573025046.db2.gz DWJDDVWCQDYUAK-BYPYZUCNSA-N 0 0 188.256 0.567 10 0 ACAERN c1ncc2nc(-c3cn[nH]n3)[nH]c2n1 113699974 573025116 /nfs/dbraw/zinc/02/51/16/573025116.db2.gz KTZSGWHJWJTXSB-UHFFFAOYSA-N 0 0 187.166 0.138 10 0 ACAERN NNc1nc(F)c(F)c(F)c1F 104572009 573025166 /nfs/dbraw/zinc/02/51/66/573025166.db2.gz YUQBUKYXWHENIT-UHFFFAOYSA-N 0 0 181.092 0.924 10 0 ACAERN CCCCCNC(=O)[C@H](O)COC 308478032 573025177 /nfs/dbraw/zinc/02/51/77/573025177.db2.gz MJPHJHYGOKUORN-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN Cc1c([C@H]([NH3+])C(=O)[O-])nn(C)c1C 82394356 573591460 /nfs/dbraw/zinc/59/14/60/573591460.db2.gz MFMBDRWVDAVQFB-LURJTMIESA-N 0 0 183.211 0.121 10 0 ACAERN CC(=O)c1cc(N)c2n1CCO2 82403111 573026904 /nfs/dbraw/zinc/02/69/04/573026904.db2.gz GOINMSZVSPUWFW-UHFFFAOYSA-N 0 0 166.180 0.665 10 0 ACAERN Cc1cnc(S(C)(=O)=O)c(N)c1 85426573 573026910 /nfs/dbraw/zinc/02/69/10/573026910.db2.gz ZCFISJJNUUULTO-UHFFFAOYSA-N 0 0 186.236 0.376 10 0 ACAERN CC[C@H](OC)[C@H](O)Cc1cnn(C)n1 308477598 573027121 /nfs/dbraw/zinc/02/71/21/573027121.db2.gz KBIZGEPINZRADT-BDAKNGLRSA-N 0 0 199.254 0.144 10 0 ACAERN Cc1cc([C@@](C)([NH3+])C(=O)[O-])ccn1 104576672 573027128 /nfs/dbraw/zinc/02/71/28/573027128.db2.gz CNEGZHLGOJCWPY-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN C[NH+](C)CCNc1nc(N)ns1 85427436 573027171 /nfs/dbraw/zinc/02/71/71/573027171.db2.gz RUUYHJWBZRNAII-UHFFFAOYSA-N 0 0 187.272 0.094 10 0 ACAERN O=C1C[NH2+]CCCN1c1cccnc1 258229067 573027194 /nfs/dbraw/zinc/02/71/94/573027194.db2.gz RPFVTBDYSJCMOH-UHFFFAOYSA-N 0 0 191.234 0.408 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H](c2ccc[nH]2)[NH2+]1 104573534 573027196 /nfs/dbraw/zinc/02/71/96/573027196.db2.gz JLNYAPTZUYLINW-SFYZADRCSA-N 0 0 180.207 0.892 10 0 ACAERN Nc1nsc(NCC2CC2)n1 85427441 573027206 /nfs/dbraw/zinc/02/72/06/573027206.db2.gz ZYENSOJREXYJEL-UHFFFAOYSA-N 0 0 170.241 0.942 10 0 ACAERN Cc1ccc(O)cc1[C@@H]([NH3+])C(=O)[O-] 104576805 573027228 /nfs/dbraw/zinc/02/72/28/573027228.db2.gz RKIROOVFEUHWEU-MRVPVSSYSA-N 0 0 181.191 0.785 10 0 ACAERN Cn1cnc([C@@H](O)[C@H]2CC2(C)C)n1 714791057 573027229 /nfs/dbraw/zinc/02/72/29/573027229.db2.gz VTVJGMKTYYPSOM-RQJHMYQMSA-N 0 0 181.239 0.895 10 0 ACAERN O=C([O-])[C@@H](O)C[N@H+](CC1CC1)C1CC1 308478261 573027241 /nfs/dbraw/zinc/02/72/41/573027241.db2.gz KIBCTYDFIBMNKL-VIFPVBQESA-N 0 0 199.250 0.306 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccncc1F 104576749 573027258 /nfs/dbraw/zinc/02/72/58/573027258.db2.gz OAUVKCBQMUCKMC-QMMMGPOBSA-N 0 0 184.170 0.479 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@H]1Nc1n[nH]c(N)n1 717062025 573027272 /nfs/dbraw/zinc/02/72/72/573027272.db2.gz GPDBAHLCJFUSDC-XZBKPIIZSA-N 0 0 193.254 0.843 10 0 ACAERN COC[C@@H](C(=O)OC)c1ccncc1 258229282 573027310 /nfs/dbraw/zinc/02/73/10/573027310.db2.gz KWWHAFWTXXXPDL-SECBINFHSA-N 0 0 195.218 0.985 10 0 ACAERN COCCCOc1ncc(CO)cn1 308477561 573027323 /nfs/dbraw/zinc/02/73/23/573027323.db2.gz FMRYRDJTMSHTBM-UHFFFAOYSA-N 0 0 198.222 0.384 10 0 ACAERN CON(C)c1ncc(C)cc1N 85425379 573027342 /nfs/dbraw/zinc/02/73/42/573027342.db2.gz CUBFZDZSTLURCG-UHFFFAOYSA-N 0 0 167.212 0.970 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccoc1 104575251 573027343 /nfs/dbraw/zinc/02/73/43/573027343.db2.gz DJYBSOUOKPMROX-MRVPVSSYSA-N 0 0 169.180 0.928 10 0 ACAERN CC(=O)N[C@@H]1C[C@@H]1C 82400147 573027371 /nfs/dbraw/zinc/02/73/71/573027371.db2.gz IMELVFLWYKHCSM-UJURSFKZSA-N 0 0 113.160 0.531 10 0 ACAERN CC(=O)N1CC(C)C1 113791820 573027376 /nfs/dbraw/zinc/02/73/76/573027376.db2.gz UBSDEIGSDJATFD-UHFFFAOYSA-N 0 0 113.160 0.485 10 0 ACAERN CCCCO[C@@H]1C[C@@H](O)[C@@H](CO)O1 308229827 573027394 /nfs/dbraw/zinc/02/73/94/573027394.db2.gz SIYUWVDYRJUECE-HLTSFMKQSA-N 0 0 190.239 0.271 10 0 ACAERN O=C([O-])[C@]1(C2CCC2)COCC[NH2+]1 257924786 573027406 /nfs/dbraw/zinc/02/74/06/573027406.db2.gz RYTSGNINFMKHSV-SECBINFHSA-N 0 0 185.223 0.230 10 0 ACAERN O=c1[nH]cnn2c(C3CCC3)ncc12 113738736 573027422 /nfs/dbraw/zinc/02/74/22/573027422.db2.gz FAHSLWDARDDDLJ-UHFFFAOYSA-N 0 0 190.206 0.685 10 0 ACAERN CC(C)(CO)Nc1nc(N)ns1 85427647 573027424 /nfs/dbraw/zinc/02/74/24/573027424.db2.gz PJIDVGZIEWBAQQ-UHFFFAOYSA-N 0 0 188.256 0.303 10 0 ACAERN CCCn1ncnc1[C@@H](O)[C@H](O)CC 308478350 573027464 /nfs/dbraw/zinc/02/74/64/573027464.db2.gz LUIRJUPCXFZDGD-SFYZADRCSA-N 0 0 199.254 0.492 10 0 ACAERN CC(C)[C@@]1(C)NCC(=O)N1C 197976746 573027493 /nfs/dbraw/zinc/02/74/93/573027493.db2.gz CVXULQKHRRTKOG-QMMMGPOBSA-N 0 0 156.229 0.420 10 0 ACAERN C[C@@](O)(CO)Cc1cccc(O)c1 257924590 573027526 /nfs/dbraw/zinc/02/75/26/573027526.db2.gz RXISFKHSHGNWSK-JTQLQIEISA-N 0 0 182.219 0.678 10 0 ACAERN CCCCO[C@@H]1C[C@@H](O)[C@H](CO)O1 308229831 573027530 /nfs/dbraw/zinc/02/75/30/573027530.db2.gz SIYUWVDYRJUECE-VGMNWLOBSA-N 0 0 190.239 0.271 10 0 ACAERN C[C@H](O)CNC(=O)CCC[C@@H](C)O 308227964 573027540 /nfs/dbraw/zinc/02/75/40/573027540.db2.gz FPKAHKGOSBDEMG-SFYZADRCSA-N 0 0 189.255 0.035 10 0 ACAERN Cc1cc(C)n(C(=S)NN)n1 104572023 573027553 /nfs/dbraw/zinc/02/75/53/573027553.db2.gz HPWGJNNUVWJXMK-UHFFFAOYSA-N 0 0 170.241 0.096 10 0 ACAERN CC[C@@H](F)COC(=O)c1cn[nH]n1 308229260 573027574 /nfs/dbraw/zinc/02/75/74/573027574.db2.gz OCNOVGNEMOXDSJ-RXMQYKEDSA-N 0 0 187.174 0.710 10 0 ACAERN O=C([O-])[C@@]1(C2CCC2)COCC[NH2+]1 257924791 573027599 /nfs/dbraw/zinc/02/75/99/573027599.db2.gz RYTSGNINFMKHSV-VIFPVBQESA-N 0 0 185.223 0.230 10 0 ACAERN C[C@@H](O)C1CCN(C#N)CC1 113712252 573027600 /nfs/dbraw/zinc/02/76/00/573027600.db2.gz GHDOUZPHUYKCIP-SSDOTTSWSA-N 0 0 154.213 0.560 10 0 ACAERN CC(C)Nc1nc(N)ns1 85427416 573027622 /nfs/dbraw/zinc/02/76/22/573027622.db2.gz SKZHFHJESDWBPE-UHFFFAOYSA-N 0 0 158.230 0.941 10 0 ACAERN C[C@H](O)[C@@H](CO)O[C@@H]1CCCCO1 308229772 573028152 /nfs/dbraw/zinc/02/81/52/573028152.db2.gz SHYISEUFUGOYJZ-DJLDLDEBSA-N 0 0 190.239 0.271 10 0 ACAERN COC(=O)C[C@H]1Cc2[nH][nH]c(=O)c2C1 259597741 573028391 /nfs/dbraw/zinc/02/83/91/573028391.db2.gz CLSOCVXYAANHGE-RXMQYKEDSA-N 0 0 196.206 0.393 10 0 ACAERN COc1ccc(O)cc1[C@@H]([NH3+])CO 104577493 573029963 /nfs/dbraw/zinc/02/99/63/573029963.db2.gz XRNVPANERNBCEA-QMMMGPOBSA-N 0 0 183.207 0.393 10 0 ACAERN Cc1c(O)cccc1[C@H]([NH3+])C(=O)[O-] 104579066 573028586 /nfs/dbraw/zinc/02/85/86/573028586.db2.gz WRPGPNSWYXPZHS-QMMMGPOBSA-N 0 0 181.191 0.785 10 0 ACAERN CCCCCNC(=O)[C@@H](O)COC 308478033 573028603 /nfs/dbraw/zinc/02/86/03/573028603.db2.gz MJPHJHYGOKUORN-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN N[C@H](c1c[nH]cn1)C(F)(F)F 104580224 573028609 /nfs/dbraw/zinc/02/86/09/573028609.db2.gz XLDOKZBWCBOXRZ-SCSAIBSYSA-N 0 0 165.118 0.972 10 0 ACAERN CC[C@H](OC)[C@@H](O)Cc1cnn(C)n1 308477602 573028639 /nfs/dbraw/zinc/02/86/39/573028639.db2.gz KBIZGEPINZRADT-IUCAKERBSA-N 0 0 199.254 0.144 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1ccccc1CO 104578716 573028642 /nfs/dbraw/zinc/02/86/42/573028642.db2.gz UFLVTNSTOWITHS-MRVPVSSYSA-N 0 0 181.191 0.263 10 0 ACAERN CCN1C(=O)N(C)C(=O)C1(C)C 113791289 573028646 /nfs/dbraw/zinc/02/86/46/573028646.db2.gz BDZBJPUAWCEINB-UHFFFAOYSA-N 0 0 170.212 0.679 10 0 ACAERN CCNC(=O)c1c(O)cc(O)cc1O 238256454 573028652 /nfs/dbraw/zinc/02/86/52/573028652.db2.gz SLWFAGHYQVFYOI-UHFFFAOYSA-N 0 0 197.190 0.553 10 0 ACAERN CCOC[C@](C)(O)c1cnc(C)n1C 308477021 573028682 /nfs/dbraw/zinc/02/86/82/573028682.db2.gz LKLMUHZKLFAUBO-JTQLQIEISA-N 0 0 198.266 0.973 10 0 ACAERN CC(=O)CCn1ccsc1=O 82425401 573028704 /nfs/dbraw/zinc/02/87/04/573028704.db2.gz XZPIMBZPVLRNDE-UHFFFAOYSA-N 0 0 171.221 0.889 10 0 ACAERN CCNC(=O)c1c(OC)noc1C 238256358 573028779 /nfs/dbraw/zinc/02/87/79/573028779.db2.gz SIQPLUSPLMTHHV-UHFFFAOYSA-N 0 0 184.195 0.741 10 0 ACAERN CC1(C)NC(=O)N(P(=O)=O)C1=O 238256419 573028791 /nfs/dbraw/zinc/02/87/91/573028791.db2.gz MDVBMLDAAOUNLW-UHFFFAOYSA-N 0 0 190.095 0.405 10 0 ACAERN CCNc1nc(=O)n(C)cc1C 238256847 573028796 /nfs/dbraw/zinc/02/87/96/573028796.db2.gz UKDLMYNFIRTYRF-UHFFFAOYSA-N 0 0 167.212 0.521 10 0 ACAERN OC/C=C1\CCCOC1 259314334 573028804 /nfs/dbraw/zinc/02/88/04/573028804.db2.gz NWIXDSQANLFMIU-XVNBXDOJSA-N 0 0 128.171 0.716 10 0 ACAERN CONCCC(=O)N1CC[C@H](C)C1 308478148 573028809 /nfs/dbraw/zinc/02/88/09/573028809.db2.gz MMPMSBCNKJFQKA-QMMMGPOBSA-N 0 0 186.255 0.396 10 0 ACAERN [NH3+][C@H](Cc1ccnc(F)c1)C(=O)[O-] 104577321 573028850 /nfs/dbraw/zinc/02/88/50/573028850.db2.gz AEAJWSPHEXXKSO-ZCFIWIBFSA-N 0 0 184.170 0.175 10 0 ACAERN CC1=C[C@@H](O)CC[C@@H]1O 238248344 573028866 /nfs/dbraw/zinc/02/88/66/573028866.db2.gz XEDJURNSHAMGQW-BQBZGAKWSA-N 0 0 128.171 0.448 10 0 ACAERN O=C1C=C(O)[C@@H]2CC[C@@H]12 113805618 573028867 /nfs/dbraw/zinc/02/88/67/573028867.db2.gz RUSUJAKXQJRXRZ-RFZPGFLSSA-N 0 0 124.139 0.555 10 0 ACAERN CC1=CC2(CC2)NC1=O 238256838 573028879 /nfs/dbraw/zinc/02/88/79/573028879.db2.gz BJVPJVHZCOHZPT-UHFFFAOYSA-N 0 0 123.155 0.595 10 0 ACAERN O=C1CCC(c2n[nH]c(=O)o2)CC1 104579308 573028916 /nfs/dbraw/zinc/02/89/16/573028916.db2.gz XMVHDAUTKHSMJA-UHFFFAOYSA-N 0 0 182.179 0.590 10 0 ACAERN CC1(C)NC(=O)N2N1C(=O)NC2(C)C 238256441 573028966 /nfs/dbraw/zinc/02/89/66/573028966.db2.gz PEVRIJAJWBPLMF-UHFFFAOYSA-N 0 0 198.226 0.424 10 0 ACAERN CCCC[C@H]1OCC(=O)NC1=O 238248403 573028973 /nfs/dbraw/zinc/02/89/73/573028973.db2.gz MKJKFJBPJKPOMJ-ZCFIWIBFSA-N 0 0 171.196 0.218 10 0 ACAERN C[C@H](O)[C@@H]([NH3+])c1ccnc(F)c1 104577297 573028979 /nfs/dbraw/zinc/02/89/79/573028979.db2.gz AUPDDSAMVCPPGS-YLWLKBPMSA-N 0 0 170.187 0.601 10 0 ACAERN O=C1C=C(O)[C@H]2CC[C@H]12 113805625 573029016 /nfs/dbraw/zinc/02/90/16/573029016.db2.gz RUSUJAKXQJRXRZ-WHFBIAKZSA-N 0 0 124.139 0.555 10 0 ACAERN O=C1CC(=O)N2CCC1CC2 82407473 573029029 /nfs/dbraw/zinc/02/90/29/573029029.db2.gz XRILKZKKLVFYBN-UHFFFAOYSA-N 0 0 153.181 0.198 10 0 ACAERN C[C@@H](O)C[C@H](N)C(F)(F)F 104579686 573029031 /nfs/dbraw/zinc/02/90/31/573029031.db2.gz RGJMKYZMOYWDHO-DMTCNVIQSA-N 0 0 157.135 0.647 10 0 ACAERN C[C@H]1C[C@@H](C(=O)[O-])C[N@@H+]1C 82409494 573029036 /nfs/dbraw/zinc/02/90/36/573029036.db2.gz WRRKYLYFPBCVRR-NTSWFWBYSA-N 0 0 143.186 0.411 10 0 ACAERN CC1(C)C=C(CO)[C@@H](O)C1 238248446 573029042 /nfs/dbraw/zinc/02/90/42/573029042.db2.gz AHRSQWIEGYJXII-ZETCQYMHSA-N 0 0 142.198 0.696 10 0 ACAERN CCC[C@@H](O)N(C)OC 238256431 573029045 /nfs/dbraw/zinc/02/90/45/573029045.db2.gz ARVILKCKKNPFLP-ZCFIWIBFSA-N 0 0 133.191 0.598 10 0 ACAERN CCCn1ncnc1[C@@H](O)[C@@H](O)CC 308478352 573029046 /nfs/dbraw/zinc/02/90/46/573029046.db2.gz LUIRJUPCXFZDGD-YUMQZZPRSA-N 0 0 199.254 0.492 10 0 ACAERN CC1(C)C[C@H](O)C2=C(O1)C(=O)OC2 238248485 573029068 /nfs/dbraw/zinc/02/90/68/573029068.db2.gz CAUIKDYBGCVWGC-LURJTMIESA-N 0 0 184.191 0.357 10 0 ACAERN CC[C@@](C)(O)Cn1nncc1[C@H](C)O 308479064 573029093 /nfs/dbraw/zinc/02/90/93/573029093.db2.gz LRKFDFSSZOCMOC-IONNQARKSA-N 0 0 199.254 0.492 10 0 ACAERN CC(=O)[C@@H](C)OC(=O)C1=COCC1 308229981 573029566 /nfs/dbraw/zinc/02/95/66/573029566.db2.gz GEMYOPXIQGNBJN-SSDOTTSWSA-N 0 0 184.191 0.811 10 0 ACAERN CC1=CC(C)(C)S[C@@H]2[C@@H](N)C(=O)N12 238256474 573029796 /nfs/dbraw/zinc/02/97/96/573029796.db2.gz CBEOXSQFOCHTNT-POYBYMJQSA-N 0 0 198.291 0.911 10 0 ACAERN CC1=CC(C)(C)S[C@H]2[C@H](N)C(=O)N12 238256504 573029833 /nfs/dbraw/zinc/02/98/33/573029833.db2.gz CBEOXSQFOCHTNT-SVRRBLITSA-N 0 0 198.291 0.911 10 0 ACAERN C[C@H](O)C[C@@H](N)C(F)(F)F 104579688 573029835 /nfs/dbraw/zinc/02/98/35/573029835.db2.gz RGJMKYZMOYWDHO-IUYQGCFVSA-N 0 0 157.135 0.647 10 0 ACAERN CCOC(=O)[C@H](C)c1nc(N)n(C)n1 128398530 573029845 /nfs/dbraw/zinc/02/98/45/573029845.db2.gz CMNRICCTHUDZIJ-RXMQYKEDSA-N 0 0 198.226 0.064 10 0 ACAERN O=C([O-])[C@H]1CC(O)[N@@H+](C2CC2)C1 642813569 573029912 /nfs/dbraw/zinc/02/99/12/573029912.db2.gz ZWDSPSNRBACJBW-YFKPBYRVSA-N 0 0 170.188 0.417 10 0 ACAERN NC(c1c[nH]cn1)c1c[nH]cn1 104578893 573029936 /nfs/dbraw/zinc/02/99/36/573029936.db2.gz GYGMKUBXOVXJTI-UHFFFAOYSA-N 0 0 163.184 0.181 10 0 ACAERN CC(C)OC(=O)c1c[nH]c(=O)cn1 82425303 573029948 /nfs/dbraw/zinc/02/99/48/573029948.db2.gz JIVQPISVORMPNX-UHFFFAOYSA-N 0 0 182.179 0.335 10 0 ACAERN CC(C)C(=O)OC[C@H]1CCOCO1 308230324 573030032 /nfs/dbraw/zinc/03/00/32/573030032.db2.gz GHPNXPWICSMKOV-MRVPVSSYSA-N 0 0 188.223 0.949 10 0 ACAERN COc1ccc([C@H]([NH3+])CC(=O)[O-])[nH]1 308230504 573030071 /nfs/dbraw/zinc/03/00/71/573030071.db2.gz SNTWKWKWCSGMPZ-RXMQYKEDSA-N 0 0 184.195 0.498 10 0 ACAERN CCN[S@](=O)C(C)(C)C(C)=O 238248059 573030082 /nfs/dbraw/zinc/03/00/82/573030082.db2.gz CZUKVZABOPOSMO-LLVKDONJSA-N 0 0 177.269 0.627 10 0 ACAERN CC1(C)NC(=O)C(C)(C)N1N=O 238255969 573030087 /nfs/dbraw/zinc/03/00/87/573030087.db2.gz MXHOWBXIKVJHQK-UHFFFAOYSA-N 0 0 171.200 0.614 10 0 ACAERN COC(=O)c1c(C)c(C)n[nH]c1=O 82425264 573030102 /nfs/dbraw/zinc/03/01/02/573030102.db2.gz HMEUADZBNGUCOF-UHFFFAOYSA-N 0 0 182.179 0.173 10 0 ACAERN CCNC(=O)c1[nH]c(=O)oc1C 238256268 573030114 /nfs/dbraw/zinc/03/01/14/573030114.db2.gz HZBPFPHJKVBLQR-UHFFFAOYSA-N 0 0 170.168 0.026 10 0 ACAERN CCNc1nc(=O)[nH]c(C)c1N 238256748 573030126 /nfs/dbraw/zinc/03/01/26/573030126.db2.gz BXRKPUALOTYRGZ-UHFFFAOYSA-N 0 0 168.200 0.092 10 0 ACAERN O[C@]1([C@H]2CCCOC2)CCOC1 224954019 573592103 /nfs/dbraw/zinc/59/21/03/573592103.db2.gz YBGSQNWQSYDFGF-DTWKUNHWSA-N 0 0 172.224 0.564 10 0 ACAERN COc1ccc(O)cc1[C@H](N)C[NH3+] 104577496 573030152 /nfs/dbraw/zinc/03/01/52/573030152.db2.gz PAYQTXUDPVPABG-MRVPVSSYSA-N 0 0 182.223 0.359 10 0 ACAERN CC1=C[C@](C)(O)C(=O)[C@@](C)(O)C1 238256623 573030167 /nfs/dbraw/zinc/03/01/67/573030167.db2.gz CPPGOARAKVAYMZ-IUCAKERBSA-N 0 0 170.208 0.408 10 0 ACAERN C[C@H](NC(=O)CCC(F)F)[C@@H](C)O 308230293 573030188 /nfs/dbraw/zinc/03/01/88/573030188.db2.gz GHCIYOCQKOSMBF-NTSWFWBYSA-N 0 0 195.209 0.917 10 0 ACAERN CCNC(=O)c1cc(F)ccn1 238256914 573030189 /nfs/dbraw/zinc/03/01/89/573030189.db2.gz WLABVPRLPBHGIH-UHFFFAOYSA-N 0 0 168.171 0.970 10 0 ACAERN C[C@@H](OC(=O)CO)c1ccccn1 308230422 573030205 /nfs/dbraw/zinc/03/02/05/573030205.db2.gz GIBWHIINDNJJEN-SSDOTTSWSA-N 0 0 181.191 0.678 10 0 ACAERN CC(=O)[C@H](C)OC(=O)C1=COCC1 308229983 573030208 /nfs/dbraw/zinc/03/02/08/573030208.db2.gz GEMYOPXIQGNBJN-ZETCQYMHSA-N 0 0 184.191 0.811 10 0 ACAERN COC(=O)[C@@H](O)c1cnccc1C 85440578 573030214 /nfs/dbraw/zinc/03/02/14/573030214.db2.gz WITYDVOCKUGAJG-QMMMGPOBSA-N 0 0 181.191 0.596 10 0 ACAERN C[C@@H](SCC1C[NH2+]C1)C(=O)[O-] 85443938 573030221 /nfs/dbraw/zinc/03/02/21/573030221.db2.gz DMSLUFWKGQYHKD-RXMQYKEDSA-N 0 0 175.253 0.412 10 0 ACAERN CCO[C@@H]1C[C@@H]1NCc1cc[nH]n1 308405393 573592106 /nfs/dbraw/zinc/59/21/06/573592106.db2.gz JJOIOAXGDYOXTP-DTWKUNHWSA-N 0 0 181.239 0.677 10 0 ACAERN CCNC(=O)c1cc(C)cc(N)c1N 238256672 573030239 /nfs/dbraw/zinc/03/02/39/573030239.db2.gz NHUACAJOKUNUEG-UHFFFAOYSA-N 0 0 193.250 0.909 10 0 ACAERN CCOC(=O)C1=CN(C)[C@H](O)CC1 238248372 573030276 /nfs/dbraw/zinc/03/02/76/573030276.db2.gz LHHRNJOFTYPPEQ-MRVPVSSYSA-N 0 0 185.223 0.477 10 0 ACAERN CC[C@H](C)C[C@H](O)CO 113772071 573030319 /nfs/dbraw/zinc/03/03/19/573030319.db2.gz IMHLMIRSHNHXBC-BQBZGAKWSA-N 0 0 132.203 0.776 10 0 ACAERN Nc1noc(-c2cc[nH]n2)n1 82408251 573030322 /nfs/dbraw/zinc/03/03/22/573030322.db2.gz YQCDPGLHPBHJKF-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN CCNc1nc(=O)[nH]cc1C 238256765 573030337 /nfs/dbraw/zinc/03/03/37/573030337.db2.gz OUKDQSISGYRNSJ-UHFFFAOYSA-N 0 0 153.185 0.510 10 0 ACAERN C[C@H](O)[C@@H](C)NC(=O)CCC(F)F 308230299 573030346 /nfs/dbraw/zinc/03/03/46/573030346.db2.gz GHCIYOCQKOSMBF-RITPCOANSA-N 0 0 195.209 0.917 10 0 ACAERN Cc1ccncc1[C@H](N)c1nc[nH]n1 85441761 573030358 /nfs/dbraw/zinc/03/03/58/573030358.db2.gz GNMXBANLZRMZQP-QMMMGPOBSA-N 0 0 189.222 0.556 10 0 ACAERN Nc1cnnc([C@H]2CCCO2)c1 259313400 573030365 /nfs/dbraw/zinc/03/03/65/573030365.db2.gz DFGUYVCHYZFYJF-MRVPVSSYSA-N 0 0 165.196 0.910 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1ccnc(F)c1 104577294 573030384 /nfs/dbraw/zinc/03/03/84/573030384.db2.gz AUPDDSAMVCPPGS-XRGYYRRGSA-N 0 0 170.187 0.601 10 0 ACAERN CC[C@H](C)C[C@@H](O)CO 113772069 573031642 /nfs/dbraw/zinc/03/16/42/573031642.db2.gz IMHLMIRSHNHXBC-NKWVEPMBSA-N 0 0 132.203 0.776 10 0 ACAERN Nc1nnc(NCc2ccncn2)o1 236378530 573592007 /nfs/dbraw/zinc/59/20/07/573592007.db2.gz OCFPIRZGZKNRFM-UHFFFAOYSA-N 0 0 192.182 0.054 10 0 ACAERN CCC[C@](C)(O)C(=O)C=O 238256749 573031670 /nfs/dbraw/zinc/03/16/70/573031670.db2.gz FGRNQIQHVRUSRS-ZETCQYMHSA-N 0 0 144.170 0.306 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1cccc(C=O)n1 104577396 573031673 /nfs/dbraw/zinc/03/16/73/573031673.db2.gz XVSNTZCCTVAWJS-HZGVNTEJSA-N 0 0 180.207 0.275 10 0 ACAERN CC[C@@H](O)C(=O)OCC1(C)COC1 308405816 573592012 /nfs/dbraw/zinc/59/20/12/573592012.db2.gz JPRJHMKUAYZBPL-SSDOTTSWSA-N 0 0 188.223 0.337 10 0 ACAERN Cc1nc(N)ccc1[C@H]([NH3+])[C@H](C)O 104577887 573031777 /nfs/dbraw/zinc/03/17/77/573031777.db2.gz JYQNRUWNVPKEKB-IMTBSYHQSA-N 0 0 181.239 0.353 10 0 ACAERN C[C@H](C(=O)[O-])[C@]1(F)CCC[NH2+]C1 257930824 573031788 /nfs/dbraw/zinc/03/17/88/573031788.db2.gz SWPRPAYLZRJUIM-SVRRBLITSA-N 0 0 175.203 0.799 10 0 ACAERN COC(=O)[C@H](O)C1CCSCC1 85445486 573031800 /nfs/dbraw/zinc/03/18/00/573031800.db2.gz DVUBZDOPRZKRHQ-SSDOTTSWSA-N 0 0 190.264 0.664 10 0 ACAERN C[C@@H]1C[C@@](O)(C(=O)[O-])CC(C)(C)[NH2+]1 238443633 573592022 /nfs/dbraw/zinc/59/20/22/573592022.db2.gz FYJVGNIJVZKFDN-MUWHJKNJSA-N 0 0 187.239 0.353 10 0 ACAERN NOCCC[C@@H]1CCS(=O)(=O)C1 257925580 573035115 /nfs/dbraw/zinc/03/51/15/573035115.db2.gz KHOBTGCBSHGQMS-SSDOTTSWSA-N 0 0 193.268 0.092 10 0 ACAERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])cc1N 104581813 573035159 /nfs/dbraw/zinc/03/51/59/573035159.db2.gz YARFBCWSVCVKGL-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN CNC(=O)CN(OC)C1CCCC1 308235919 573035282 /nfs/dbraw/zinc/03/52/82/573035282.db2.gz QWUNFKCFIMEGQG-UHFFFAOYSA-N 0 0 186.255 0.538 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1cc(N)ncn1 82426797 573035368 /nfs/dbraw/zinc/03/53/68/573035368.db2.gz RZDHKHLWWGIRRF-RITPCOANSA-N 0 0 164.212 0.879 10 0 ACAERN CSc1ncc2[nH]c(=O)oc2n1 82394509 573592035 /nfs/dbraw/zinc/59/20/35/573592035.db2.gz CNRUAUGBRQSTKJ-UHFFFAOYSA-N 0 0 183.192 0.633 10 0 ACAERN NC(=O)N[C@H]1CC12CC2 104586430 573037823 /nfs/dbraw/zinc/03/78/23/573037823.db2.gz WBFXEDNQNRAVBT-BYPYZUCNSA-N 0 0 126.159 0.207 10 0 ACAERN COCc1cnc(N)nc1C 82442072 573037832 /nfs/dbraw/zinc/03/78/32/573037832.db2.gz BSLTVQIIRHWRTO-UHFFFAOYSA-N 0 0 153.185 0.514 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1N1CC(=O)NC1=O 717063519 573038028 /nfs/dbraw/zinc/03/80/28/573038028.db2.gz BIDIZLVIOYHWJG-VGRMVHKJSA-N 0 0 194.234 0.583 10 0 ACAERN C[C@@H](O)c1nc(C[C@@H]2CCCO2)no1 82430310 573038303 /nfs/dbraw/zinc/03/83/03/573038303.db2.gz MELHSIHEVZYUCU-RQJHMYQMSA-N 0 0 198.222 0.844 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]C2(CC2)C[C@@H]2C[C@@H]21 258472562 573039558 /nfs/dbraw/zinc/03/95/58/573039558.db2.gz IIUIYYQWDLSFTJ-LYFYHCNISA-N 0 0 167.208 0.602 10 0 ACAERN C[C@@](O)(CO)c1ccnc(Cl)c1 224370591 573592072 /nfs/dbraw/zinc/59/20/72/573592072.db2.gz MGRBGJCLZSORMR-MRVPVSSYSA-N 0 0 187.626 0.935 10 0 ACAERN C[C@@H]1CC[C@@H](C[C@@H](O)CO)OC1=O 238443353 573592073 /nfs/dbraw/zinc/59/20/73/573592073.db2.gz JIIVWDPACIHKDJ-PRJMDXOYSA-N 0 0 188.223 0.071 10 0 ACAERN CCC[C@@H](O)[C@H](C)C(N)=O 104585750 573040288 /nfs/dbraw/zinc/04/02/88/573040288.db2.gz NGTCWHXHICULBE-NTSWFWBYSA-N 0 0 145.202 0.269 10 0 ACAERN Cn1ccc(NC[C@@H]2CCOCO2)n1 88007943 573040326 /nfs/dbraw/zinc/04/03/26/573040326.db2.gz QOXBAYROALJEFV-QMMMGPOBSA-N 0 0 197.238 0.595 10 0 ACAERN C[C@@H](C1CCCC1)[C@@H]([NH3+])C(N)=O 215289001 573592085 /nfs/dbraw/zinc/59/20/85/573592085.db2.gz TVTCVTSCYVHIAP-POYBYMJQSA-N 0 0 170.256 0.625 10 0 ACAERN CCn1c(N)c(C(C)C)c(=O)[nH]c1=O 113788177 573030014 /nfs/dbraw/zinc/03/00/14/573030014.db2.gz ODWHWFFBMZDIKQ-UHFFFAOYSA-N 0 0 197.238 0.262 10 0 ACAERN OCc1ccc(C2OCCO2)cn1 113993244 573051811 /nfs/dbraw/zinc/05/18/11/573051811.db2.gz RKCNOGHLUZWKAV-UHFFFAOYSA-N 0 0 181.191 0.619 10 0 ACAERN Cc1cnoc1C(=O)Nc1ncc[nH]1 85502518 573051814 /nfs/dbraw/zinc/05/18/14/573051814.db2.gz JXZCKXLJNJBMIY-UHFFFAOYSA-N 0 0 192.178 0.380 10 0 ACAERN CC(=O)NCC[C@@H](O)C(C)(C)C 77108836 573051847 /nfs/dbraw/zinc/05/18/47/573051847.db2.gz ZFQZORMDYFFOLP-MRVPVSSYSA-N 0 0 173.256 0.920 10 0 ACAERN N[C@@H]1NC[C@H](c2ccccc2)O1 114049543 573051855 /nfs/dbraw/zinc/05/18/55/573051855.db2.gz ZMADPCSVOQCMBO-RKDXNWHRSA-N 0 0 164.208 0.590 10 0 ACAERN CC(C)NCc1nnsc1N 257937925 573051916 /nfs/dbraw/zinc/05/19/16/573051916.db2.gz QIFNVYUKEQIETQ-UHFFFAOYSA-N 0 0 172.257 0.618 10 0 ACAERN OCc1cc(F)c(CO)c(F)c1 114019392 573051917 /nfs/dbraw/zinc/05/19/17/573051917.db2.gz FQSVRJCAGFJNEU-UHFFFAOYSA-N 0 0 174.146 0.949 10 0 ACAERN CC[NH+](CC)[C@@H](CCO)C(=O)[O-] 257937281 573051928 /nfs/dbraw/zinc/05/19/28/573051928.db2.gz ULWNXESDCPOWIT-ZETCQYMHSA-N 0 0 175.228 0.164 10 0 ACAERN CCNc1nc(N)ns1 78724415 573593855 /nfs/dbraw/zinc/59/38/55/573593855.db2.gz CJWMEIISLUCKAO-UHFFFAOYSA-N 0 0 144.203 0.552 10 0 ACAERN C[C@@H]1CC[C@@H](NO)CO1 401939022 573047335 /nfs/dbraw/zinc/04/73/35/573047335.db2.gz NVXSELQSRXEYCF-PHDIDXHHSA-N 0 0 131.175 0.533 10 0 ACAERN CCNc1nc(NC#N)nc(OC)n1 238258446 573047339 /nfs/dbraw/zinc/04/73/39/573047339.db2.gz DLNSXTKBEOVTIH-UHFFFAOYSA-N 0 0 194.198 0.205 10 0 ACAERN Cc1ncc([C@@H]([NH3+])C(=O)[O-])nc1C 257935986 573047443 /nfs/dbraw/zinc/04/74/43/573047443.db2.gz UGTMPVVMPOISKS-SSDOTTSWSA-N 0 0 181.195 0.178 10 0 ACAERN CC1(C)CC(=O)N(C[C@H]2CO2)C1=O 83687148 573593869 /nfs/dbraw/zinc/59/38/69/573593869.db2.gz UMZDNJPBODROHO-LURJTMIESA-N 0 0 183.207 0.170 10 0 ACAERN C[C@@]1(CO)[C@H]2[C@H](O)CCC[C@H]21 238456017 573593877 /nfs/dbraw/zinc/59/38/77/573593877.db2.gz QXWYOMMNMWNNHB-BGZDPUMWSA-N 0 0 156.225 0.776 10 0 ACAERN CC1=NN(CCC(N)=O)C(C)(C)C1 238259896 573050868 /nfs/dbraw/zinc/05/08/68/573050868.db2.gz RPPVYLYJIUFQBY-UHFFFAOYSA-N 0 0 183.255 0.722 10 0 ACAERN NC(=O)C[C@@H]1CCCS1 104592223 573050934 /nfs/dbraw/zinc/05/09/34/573050934.db2.gz DFNYVEOSGGUJKE-YFKPBYRVSA-N 0 0 145.227 0.757 10 0 ACAERN Cc1cnc2nc(CO)cn2c1 257832714 573593893 /nfs/dbraw/zinc/59/38/93/573593893.db2.gz ADXJSYKXQJRNNK-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN CO[C@@H](C(=O)[O-])[C@H]1CCC[NH2+]C1 257937134 573050968 /nfs/dbraw/zinc/05/09/68/573050968.db2.gz UISJXNYMPXIDAT-NKWVEPMBSA-N 0 0 173.212 0.086 10 0 ACAERN Cc1oncc1C(=O)Nc1ncc[nH]1 82457636 573051044 /nfs/dbraw/zinc/05/10/44/573051044.db2.gz QMBNMMKAHDEBFC-UHFFFAOYSA-N 0 0 192.178 0.380 10 0 ACAERN NC(=S)Nc1ccon1 104595676 573051087 /nfs/dbraw/zinc/05/10/87/573051087.db2.gz NMXPXDCYKAMCAG-UHFFFAOYSA-N 0 0 143.171 0.330 10 0 ACAERN CN1C(=O)CCc2cc(N)cc(O)c21 257936416 573051097 /nfs/dbraw/zinc/05/10/97/573051097.db2.gz PZAFSJKIBBDEDC-UHFFFAOYSA-N 0 0 192.218 0.883 10 0 ACAERN CCC(O)=C1C[C@@H](C)OC1=O 114045498 573051137 /nfs/dbraw/zinc/05/11/37/573051137.db2.gz WKMHKSPVOLTWAT-RITPCOANSA-N 0 0 156.181 0.917 10 0 ACAERN O=C([O-])C[C@H]1CCC[N@@H+]1[C@@H]1CCOC1 82456106 573051332 /nfs/dbraw/zinc/05/13/32/573051332.db2.gz BMMDMKDHQPDAEM-RKDXNWHRSA-N 0 0 199.250 0.714 10 0 ACAERN COCCc1nc(C=O)co1 257937873 573051333 /nfs/dbraw/zinc/05/13/33/573051333.db2.gz HSWWBPPWEMCMJT-UHFFFAOYSA-N 0 0 155.153 0.676 10 0 ACAERN O=C1CCCN([C@@H]2CCOC2)CC1 257937228 573051370 /nfs/dbraw/zinc/05/13/70/573051370.db2.gz ULIOLUTWYUIWGK-SECBINFHSA-N 0 0 183.251 0.830 10 0 ACAERN CCC[C@@H](O)[C@@H]1CNC(=O)C1 114020526 573051380 /nfs/dbraw/zinc/05/13/80/573051380.db2.gz IIABKUGLMPBUNL-NKWVEPMBSA-N 0 0 157.213 0.284 10 0 ACAERN CC(C)(C)C(O)=CC(N)=O 104592875 573051386 /nfs/dbraw/zinc/05/13/86/573051386.db2.gz YGYVDHMKANFUQH-PLNGDYQASA-N 0 0 143.186 0.960 10 0 ACAERN C[C@H](O)C(=O)OCc1ccccn1 308250141 573051407 /nfs/dbraw/zinc/05/14/07/573051407.db2.gz HBOOGFBQYVFLFD-ZETCQYMHSA-N 0 0 181.191 0.506 10 0 ACAERN C[C@@H]1CN(CCC[NH+](C)C)CCC1=O 49693716 573051419 /nfs/dbraw/zinc/05/14/19/573051419.db2.gz BHGLYNXAXNBTFR-SNVBAGLBSA-N 0 0 198.310 0.849 10 0 ACAERN OCc1ccc(O[C@H]2CCOC2)nn1 82455067 573051426 /nfs/dbraw/zinc/05/14/26/573051426.db2.gz IPYVUVDUUDZCRJ-QMMMGPOBSA-N 0 0 196.206 0.137 10 0 ACAERN CON(C)C(=O)c1oncc1C 85502667 573051438 /nfs/dbraw/zinc/05/14/38/573051438.db2.gz LTASOVQLGLLELE-UHFFFAOYSA-N 0 0 170.168 0.616 10 0 ACAERN 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0.451 10 0 ACAERN CC[C@H]1OC(=O)[C@@H](N)[C@@H]1C 104600334 573058231 /nfs/dbraw/zinc/05/82/31/573058231.db2.gz HZSYFRXJBSIHMC-PBXRRBTRSA-N 0 0 143.186 0.285 10 0 ACAERN CCCCc1nc2n[nH]nc2c(=O)[nH]1 238274460 573058233 /nfs/dbraw/zinc/05/82/33/573058233.db2.gz HMMQJAZISSIQGM-UHFFFAOYSA-N 0 0 193.210 0.384 10 0 ACAERN CCC[C@H](O)N(C)OC 238262907 573058277 /nfs/dbraw/zinc/05/82/77/573058277.db2.gz ARVILKCKKNPFLP-LURJTMIESA-N 0 0 133.191 0.598 10 0 ACAERN NC1=CC(=O)CN1O 104601524 573058292 /nfs/dbraw/zinc/05/82/92/573058292.db2.gz IEIROYHBPFWHSU-UHFFFAOYSA-N 0 0 114.104 0.013 10 0 ACAERN CC(C)[C@@H](C)NC(=O)COCCO 308250163 573058301 /nfs/dbraw/zinc/05/83/01/573058301.db2.gz HCCCOWPYOBLVPC-MRVPVSSYSA-N 0 0 189.255 0.156 10 0 ACAERN Cc1ccn(C[C@@H]([NH3+])C(=O)[O-])c1C 82395374 573595094 /nfs/dbraw/zinc/59/50/94/573595094.db2.gz IWOXQQPQWRRPLE-MRVPVSSYSA-N 0 0 182.223 0.517 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@](O)(C[NH+]2CCC2)C1 257832813 573595107 /nfs/dbraw/zinc/59/51/07/573595107.db2.gz HXDOBEUXFLCLNO-SCZZXKLOSA-N 0 0 199.250 0.308 10 0 ACAERN COC(OC)[C@H](O)Cc1ccoc1 130467623 573595110 /nfs/dbraw/zinc/59/51/10/573595110.db2.gz DRWLJIHZLZUOFK-MRVPVSSYSA-N 0 0 186.207 0.802 10 0 ACAERN CCO[C@@H]1C[C@H]1NCc1cc[nH]n1 308405395 573595116 /nfs/dbraw/zinc/59/51/16/573595116.db2.gz JJOIOAXGDYOXTP-RKDXNWHRSA-N 0 0 181.239 0.677 10 0 ACAERN C[C@@]1(C(=O)NC(N)=O)CC=CCC1 238455136 573595119 /nfs/dbraw/zinc/59/51/19/573595119.db2.gz RGFNHYUWMIXRGM-SECBINFHSA-N 0 0 182.223 0.928 10 0 ACAERN C[C@@]([NH3+])(Cc1cnccc1N)C(=O)[O-] 238456250 573595191 /nfs/dbraw/zinc/59/51/91/573595191.db2.gz VKPPLXHNCMUZNN-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN COc1ccc(NC(N)=S)nc1 198356186 573595209 /nfs/dbraw/zinc/59/52/09/573595209.db2.gz PXFZLLAFGPRCNK-UHFFFAOYSA-N 0 0 183.236 0.746 10 0 ACAERN C[C@@]([NH3+])(Cc1cccnc1N)C(=O)[O-] 238455787 573595232 /nfs/dbraw/zinc/59/52/32/573595232.db2.gz MWKQDPYWGNPONQ-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN CCOc1nc(N)ncc1N 238263800 573062997 /nfs/dbraw/zinc/06/29/97/573062997.db2.gz BHCDXFWIVUSHDN-UHFFFAOYSA-N 0 0 154.173 0.040 10 0 ACAERN COC/C=C/C(=O)OC[C@H](C)CO 308492485 573063000 /nfs/dbraw/zinc/06/30/00/573063000.db2.gz RTTKHURTZQADBE-MPJRPATESA-N 0 0 188.223 0.361 10 0 ACAERN CCOC(=O)N(C(C)=O)C(=O)CC 238263733 573063010 /nfs/dbraw/zinc/06/30/10/573063010.db2.gz CIVIRUAIYZIZCG-UHFFFAOYSA-N 0 0 187.195 0.928 10 0 ACAERN c1c[nH]c(C[C@@H]2CO2)n1 104606677 573063014 /nfs/dbraw/zinc/06/30/14/573063014.db2.gz OEVGZRDJQXPUOU-RXMQYKEDSA-N 0 0 124.143 0.351 10 0 ACAERN CNC(=O)O[C@H](C)[C@@H](C)O 104602828 573063035 /nfs/dbraw/zinc/06/30/35/573063035.db2.gz HUZDJPIICAVWQJ-RFZPGFLSSA-N 0 0 147.174 0.112 10 0 ACAERN CCC[C@H](O)[C@@](C)(O)C(C)=O 238264113 573063039 /nfs/dbraw/zinc/06/30/39/573063039.db2.gz ZVVKNSOQIYERNY-YUMQZZPRSA-N 0 0 160.213 0.487 10 0 ACAERN CC[C@H](O)CNC(=O)C[C@H]1C[C@@H]1C 308244413 573063057 /nfs/dbraw/zinc/06/30/57/573063057.db2.gz UNNLQWVRPJZHFW-YIZRAAEISA-N 0 0 185.267 0.920 10 0 ACAERN CCCN(CCC(N)=O)CC(F)F 308244252 573063065 /nfs/dbraw/zinc/06/30/65/573063065.db2.gz UKJDSAPHSZWBFG-UHFFFAOYSA-N 0 0 194.225 0.839 10 0 ACAERN c1cn2ccoc2n1 114187769 573063082 /nfs/dbraw/zinc/06/30/82/573063082.db2.gz JYDSAONLTGCYCW-UHFFFAOYSA-N 0 0 108.100 0.927 10 0 ACAERN C[C@@H](O)OC(=O)c1ccccc1O 114079771 573063091 /nfs/dbraw/zinc/06/30/91/573063091.db2.gz BJPNXSAZVVZIOG-LURJTMIESA-N 0 0 182.175 0.887 10 0 ACAERN CCC[S@](=O)CCCO 238265389 573063101 /nfs/dbraw/zinc/06/31/01/573063101.db2.gz OJPGNKMOCZJWDK-VIFPVBQESA-N 0 0 150.243 0.528 10 0 ACAERN OCC[C@H](O)[C@H](O)c1ccccc1 308242675 573063162 /nfs/dbraw/zinc/06/31/62/573063162.db2.gz ZNDMMCRZMPBBDL-VHSXEESVSA-N 0 0 182.219 0.463 10 0 ACAERN O=C1NCO[C@@H]2CCC[C@H]12 104604211 573063229 /nfs/dbraw/zinc/06/32/29/573063229.db2.gz ZAXPSCIJGITCPB-NTSWFWBYSA-N 0 0 141.170 0.259 10 0 ACAERN CCOCNC(=O)CF 104605427 573063252 /nfs/dbraw/zinc/06/32/52/573063252.db2.gz YBGSMNXWFPUOMM-UHFFFAOYSA-N 0 0 135.138 0.066 10 0 ACAERN [NH3+][C@@H]1c2ccccc2OC[C@@H]1C(=O)[O-] 85527265 573063274 /nfs/dbraw/zinc/06/32/74/573063274.db2.gz FYAHHPXUSNEPAU-IONNQARKSA-N 0 0 193.202 0.780 10 0 ACAERN CCCN1CCN[C@@H](CC)C1=O 82476978 573063289 /nfs/dbraw/zinc/06/32/89/573063289.db2.gz BIDOUYBHPQQVCK-QMMMGPOBSA-N 0 0 170.256 0.607 10 0 ACAERN Cc1ccccc1CCNCNN 259034626 573063316 /nfs/dbraw/zinc/06/33/16/573063316.db2.gz ILUOJALQBKDTBS-UHFFFAOYSA-N 0 0 179.267 0.548 10 0 ACAERN CC[C@@H](C)CN1CCN[C@H](C)C1=O 82476292 573063320 /nfs/dbraw/zinc/06/33/20/573063320.db2.gz OJSZVDCJSJHUHM-RKDXNWHRSA-N 0 0 184.283 0.853 10 0 ACAERN CCOC(=O)[C@H]1CCOCC[C@@H]1O 238264180 573063351 /nfs/dbraw/zinc/06/33/51/573063351.db2.gz UGKMITQSSHPWDI-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN C[C@@H]1CNC(=S)C1 104603860 573063370 /nfs/dbraw/zinc/06/33/70/573063370.db2.gz IGFBKHUIXUZQKL-BYPYZUCNSA-N 0 0 115.201 0.943 10 0 ACAERN CC(=O)CCNC(C)=S 104605402 573063382 /nfs/dbraw/zinc/06/33/82/573063382.db2.gz UYWZSPCWTLOHNU-UHFFFAOYSA-N 0 0 145.227 0.902 10 0 ACAERN CCO[C@@H]1C[C@@H](C)[C@@H](C(C)=O)C(=O)N1 238265171 573063383 /nfs/dbraw/zinc/06/33/83/573063383.db2.gz FOPQLPFDSWQBQR-VDAHYXPESA-N 0 0 199.250 0.710 10 0 ACAERN CCN1C[C@H](C)NC1=O 104604718 573063435 /nfs/dbraw/zinc/06/34/35/573063435.db2.gz ZKGHYXQQRGTVDD-YFKPBYRVSA-N 0 0 128.175 0.420 10 0 ACAERN Cn1ncc([C@H](CC2CCC2)NN)n1 308492590 573063457 /nfs/dbraw/zinc/06/34/57/573063457.db2.gz RMKRZIVYXAAEII-QMMMGPOBSA-N 0 0 195.270 0.510 10 0 ACAERN CCCn1nc(N)sc1=O 238265045 573063477 /nfs/dbraw/zinc/06/34/77/573063477.db2.gz GPTFKQIKXHQSOH-UHFFFAOYSA-N 0 0 159.214 0.297 10 0 ACAERN COC(=O)NCSC 104603169 573063487 /nfs/dbraw/zinc/06/34/87/573063487.db2.gz HNEGFTRFCSXYLX-UHFFFAOYSA-N 0 0 135.188 0.663 10 0 ACAERN OCC[C@@H](O)[C@@H](O)c1ccccc1 308242676 573063506 /nfs/dbraw/zinc/06/35/06/573063506.db2.gz ZNDMMCRZMPBBDL-ZJUUUORDSA-N 0 0 182.219 0.463 10 0 ACAERN CC(C)S[C@H]([NH3+])CC(=O)[O-] 259320857 573063512 /nfs/dbraw/zinc/06/35/12/573063512.db2.gz WFFGXEDGCTUFGK-YFKPBYRVSA-N 0 0 163.242 0.888 10 0 ACAERN COc1ncc([C@H](O)[C@H](C)OC)cn1 308488814 573065470 /nfs/dbraw/zinc/06/54/70/573065470.db2.gz OFULQAQUFSUATJ-POYBYMJQSA-N 0 0 198.222 0.554 10 0 ACAERN CCO[C@@H]1CC[C@H](CO)CO1 238264589 573065473 /nfs/dbraw/zinc/06/54/73/573065473.db2.gz DFOJARWTBLCYHX-SFYZADRCSA-N 0 0 160.213 0.768 10 0 ACAERN NC(=O)NCC1CCC(CO)CC1 215059475 573065475 /nfs/dbraw/zinc/06/54/75/573065475.db2.gz XEMNOJZLUXIXTH-UHFFFAOYSA-N 0 0 186.255 0.453 10 0 ACAERN Cc1cc(N)ccc1OCC(N)=O 88077710 573065477 /nfs/dbraw/zinc/06/54/77/573065477.db2.gz GRKZKYXTUURWPA-UHFFFAOYSA-N 0 0 180.207 0.441 10 0 ACAERN COc1c(N)ncnc1OC(C)C 88077691 573065582 /nfs/dbraw/zinc/06/55/82/573065582.db2.gz IFLZBDWKZMQQJF-UHFFFAOYSA-N 0 0 183.211 0.855 10 0 ACAERN C[C@@H]1C[C@H](O)[C@@H]2C(=O)CC[C@@H]12 238456455 573595261 /nfs/dbraw/zinc/59/52/61/573595261.db2.gz MUJFGROOWHRWCA-OVLTXKMTSA-N 0 0 154.209 0.982 10 0 ACAERN C[C@@H](CCO)C(=O)N1CCCC1 78285960 573081296 /nfs/dbraw/zinc/08/12/96/573081296.db2.gz JCUPBTPFJNVVJQ-QMMMGPOBSA-N 0 0 171.240 0.627 10 0 ACAERN CCC(CCO)CCO 114461326 573081313 /nfs/dbraw/zinc/08/13/13/573081313.db2.gz FDSDHQKRZOBZLX-UHFFFAOYSA-N 0 0 132.203 0.777 10 0 ACAERN CC[C@@H](C)C[C@@H](NN)c1cnn(C)n1 308490789 573081359 /nfs/dbraw/zinc/08/13/59/573081359.db2.gz QPNDCDSRGGZITA-HTQZYQBOSA-N 0 0 197.286 0.756 10 0 ACAERN CCCC[N@H+](CCN)CC(=O)[O-] 259323811 573081367 /nfs/dbraw/zinc/08/13/67/573081367.db2.gz IMTPZANJZIOBLA-UHFFFAOYSA-N 0 0 174.244 0.132 10 0 ACAERN [NH3+]Cc1cccn1CCCO 85581314 573081389 /nfs/dbraw/zinc/08/13/89/573081389.db2.gz NBTUNVKJRXGZCG-UHFFFAOYSA-N 0 0 154.213 0.329 10 0 ACAERN CCC[C@@H](C)NC(=O)C(=O)NCC 308247137 573069093 /nfs/dbraw/zinc/06/90/93/573069093.db2.gz XCXJBMJHWGEFTI-SSDOTTSWSA-N 0 0 186.255 0.427 10 0 ACAERN O=C1CCCCCNC1=O 104608206 573069121 /nfs/dbraw/zinc/06/91/21/573069121.db2.gz FZWDUOPAPJOPAN-UHFFFAOYSA-N 0 0 141.170 0.246 10 0 ACAERN NC(=O)NC[C@@H]1CC[C@@H](CO)C1 215059318 573069131 /nfs/dbraw/zinc/06/91/31/573069131.db2.gz QOXFQRNQVUGVQQ-RNFRBKRXSA-N 0 0 172.228 0.063 10 0 ACAERN CNC(=O)c1cnc(C)cc1NN 88113376 573069138 /nfs/dbraw/zinc/06/91/38/573069138.db2.gz NRPXLXLZANHRQV-UHFFFAOYSA-N 0 0 180.211 0.035 10 0 ACAERN CCC[C@@H]1C[C@@H]1C(=O)N[C@@H](C)CO 308246837 573069139 /nfs/dbraw/zinc/06/91/39/573069139.db2.gz WQGHPTQCHUMTRH-YIZRAAEISA-N 0 0 185.267 0.920 10 0 ACAERN CCC1=NO[C@H](C)N1 104610238 573069145 /nfs/dbraw/zinc/06/91/45/573069145.db2.gz PWQHHDOOESHLAH-SCSAIBSYSA-N 0 0 114.148 0.676 10 0 ACAERN NC1=C2C=NSN2C=CC1 114262056 573069182 /nfs/dbraw/zinc/06/91/82/573069182.db2.gz QVPNXHGKVUPALO-UHFFFAOYSA-N 0 0 153.210 0.666 10 0 ACAERN CCC(CC)C(=O)N[C@H]1C[C@H]1CO 308246305 573069194 /nfs/dbraw/zinc/06/91/94/573069194.db2.gz WCTOCSYUPYEKGM-IUCAKERBSA-N 0 0 185.267 0.920 10 0 ACAERN COCC1(CN2CCNC2=O)CCC1 308495274 573069195 /nfs/dbraw/zinc/06/91/95/573069195.db2.gz BTCLPALZEDZMJJ-UHFFFAOYSA-N 0 0 198.266 0.828 10 0 ACAERN C=C[C@H](OC)C(=O)OC 114228694 573069203 /nfs/dbraw/zinc/06/92/03/573069203.db2.gz IXKOMDFVTNEXJC-YFKPBYRVSA-N 0 0 130.143 0.360 10 0 ACAERN CCn1ccc(C(N)=O)c1N 257939499 573069206 /nfs/dbraw/zinc/06/92/06/573069206.db2.gz QMPQOZJDLQEMNU-UHFFFAOYSA-N 0 0 153.185 0.189 10 0 ACAERN Nc1cn(C2CCC2)cnc1=O 257939243 573069221 /nfs/dbraw/zinc/06/92/21/573069221.db2.gz QQXBVKPDRSVUJY-UHFFFAOYSA-N 0 0 165.196 0.551 10 0 ACAERN CC[C@@H](O)C(=O)N(C)[C@H](C)COC 308245152 573069223 /nfs/dbraw/zinc/06/92/23/573069223.db2.gz UZEHBXWIOGTYAI-HTQZYQBOSA-N 0 0 189.255 0.251 10 0 ACAERN CC(C)NC(=O)[C@@H](O)c1ccc[nH]1 141891487 573072104 /nfs/dbraw/zinc/07/21/04/573072104.db2.gz SLWYEXZIMJNBFJ-QMMMGPOBSA-N 0 0 182.223 0.573 10 0 ACAERN CCC[C@@H]1CCC[C@@H]([NH3+])C(=O)N1 238267848 573072124 /nfs/dbraw/zinc/07/21/24/573072124.db2.gz CCXXEKNYAPFPGL-HTQZYQBOSA-N 0 0 170.256 0.783 10 0 ACAERN C[C@@H]1C[C@H]([NH2+]C/C=C\C(=O)[O-])CCO1 308489656 573072140 /nfs/dbraw/zinc/07/21/40/573072140.db2.gz PEWHIVLUEHEZSN-BNEREYBLSA-N 0 0 199.250 0.784 10 0 ACAERN CCO[C@@H]1OCCC(=O)[C@H]1C 238267973 573072141 /nfs/dbraw/zinc/07/21/41/573072141.db2.gz PSEUUNXTOUXJFB-HTRCEHHLSA-N 0 0 158.197 0.975 10 0 ACAERN CCOC(=O)c1c[nH]c(=O)n1CC 259323850 573081400 /nfs/dbraw/zinc/08/14/00/573081400.db2.gz KLUJDILDYHXRNO-UHFFFAOYSA-N 0 0 184.195 0.373 10 0 ACAERN CCOC(=O)[C@H]1C[C@@]1(C)CO 238268251 573072154 /nfs/dbraw/zinc/07/21/54/573072154.db2.gz LDYJQBMYYHQBCO-SVRRBLITSA-N 0 0 158.197 0.568 10 0 ACAERN COC[C@@H](C)N(C)C(=O)[C@@H]1CCO1 308250535 573072166 /nfs/dbraw/zinc/07/21/66/573072166.db2.gz BJHAUQOCNFBOOC-SFYZADRCSA-N 0 0 187.239 0.269 10 0 ACAERN CCCC1(CCO)OCCO1 114443890 573081403 /nfs/dbraw/zinc/08/14/03/573081403.db2.gz YNFBVALHBNOMPQ-UHFFFAOYSA-N 0 0 160.213 0.912 10 0 ACAERN CCc1ccc(C2(NN)COC2)cc1 258475284 573072168 /nfs/dbraw/zinc/07/21/68/573072168.db2.gz BBFDJBPQLVKEBG-UHFFFAOYSA-N 0 0 192.262 0.938 10 0 ACAERN CCN1C(=O)NC[C@H](C)[C@]1(C)O 238268416 573072195 /nfs/dbraw/zinc/07/21/95/573072195.db2.gz JZTBHLRJMXEPSD-XPUUQOCRSA-N 0 0 172.228 0.376 10 0 ACAERN O=C1N[C@@H]2C=CCC[C@@H]2O1 104614663 573072218 /nfs/dbraw/zinc/07/22/18/573072218.db2.gz IICLABZRJZLGBX-RITPCOANSA-N 0 0 139.154 0.813 10 0 ACAERN CC(=O)[C@H](C)N1CCN(C)C(C)(C)C1 82484204 573072248 /nfs/dbraw/zinc/07/22/48/573072248.db2.gz NVSJMWIZIGSEFH-VIFPVBQESA-N 0 0 198.310 0.990 10 0 ACAERN C[C@H](NNC(C)(C)C1CC1)C(N)=O 308253897 573072255 /nfs/dbraw/zinc/07/22/55/573072255.db2.gz JGYWDSWJZKTJIT-LURJTMIESA-N 0 0 185.271 0.143 10 0 ACAERN O=C1C[C@H]([C@@H]2CCCOCC2)C(=O)N1 114411586 573072287 /nfs/dbraw/zinc/07/22/87/573072287.db2.gz BEGAUQQMBHXZSR-HTQZYQBOSA-N 0 0 197.234 0.466 10 0 ACAERN CC(C)(C)c1cnc(C(N)=O)cn1 143923323 573072301 /nfs/dbraw/zinc/07/23/01/573072301.db2.gz XGDDKUROPJBETE-UHFFFAOYSA-N 0 0 179.223 0.873 10 0 ACAERN CC[C@@H]1CNC(=O)CCC1=O 238268646 573072324 /nfs/dbraw/zinc/07/23/24/573072324.db2.gz AHRSQFFXVPXTTE-ZCFIWIBFSA-N 0 0 155.197 0.492 10 0 ACAERN COC(=O)/C=C\NC[C@](C)(O)C1CC1 308495347 573072352 /nfs/dbraw/zinc/07/23/52/573072352.db2.gz 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/nfs/dbraw/zinc/08/11/41/573081141.db2.gz ICLJBMDVVDTLEU-SSDOTTSWSA-N 0 0 191.190 0.271 10 0 ACAERN C[C@@H]1NC(=O)[C@@H]2C=C[C@H]12 104617475 573081142 /nfs/dbraw/zinc/08/11/42/573081142.db2.gz CQJLBDKBLCSZOV-KVQBGUIXSA-N 0 0 123.155 0.307 10 0 ACAERN CC[C@H](C)O[C@H](C)[C@H]([NH3+])C(=O)[O-] 224921802 573081154 /nfs/dbraw/zinc/08/11/54/573081154.db2.gz SNJHAFLMGWUQDR-XVMARJQXSA-N 0 0 175.228 0.602 10 0 ACAERN C1=CNC2(CCCC2)N1 104618491 573081156 /nfs/dbraw/zinc/08/11/56/573081156.db2.gz SZJJDMNVVVRCGX-UHFFFAOYSA-N 0 0 124.187 0.921 10 0 ACAERN COCCc1nc(C)c[nH]1 104618856 573081195 /nfs/dbraw/zinc/08/11/95/573081195.db2.gz DOJNTOBPZZRIQV-UHFFFAOYSA-N 0 0 140.186 0.907 10 0 ACAERN CC(=O)N[C@H](C)N(C)C 104618731 573081238 /nfs/dbraw/zinc/08/12/38/573081238.db2.gz WGRDITNYSHGAOP-YFKPBYRVSA-N 0 0 130.191 0.030 10 0 ACAERN C=COCCNC(=O)OC 104626731 573087996 /nfs/dbraw/zinc/08/79/96/573087996.db2.gz CKLKCTGVHQBSFC-UHFFFAOYSA-N 0 0 145.158 0.503 10 0 ACAERN C[C@H]1NC(=O)NC(=O)S1 104624746 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/nfs/dbraw/zinc/09/25/98/573092598.db2.gz WTFHPRBOBHMBBP-UHFFFAOYSA-N 0 0 161.226 0.402 10 0 ACAERN COC[C@H](C(C)C)N1CNCC1=O 128640175 573092611 /nfs/dbraw/zinc/09/26/11/573092611.db2.gz SGLBFEMBRXJYBE-MRVPVSSYSA-N 0 0 186.255 0.047 10 0 ACAERN C[C@H](c1ccoc1)N(C)CC(N)=O 308259758 573092615 /nfs/dbraw/zinc/09/26/15/573092615.db2.gz MVOUBXOMEMFMNO-SSDOTTSWSA-N 0 0 182.223 0.758 10 0 ACAERN C[C@H]1C[C@@H]1c1nc(N)no1 82539163 573092626 /nfs/dbraw/zinc/09/26/26/573092626.db2.gz JUEIPKSNZLARKX-IMJSIDKUSA-N 0 0 139.158 0.775 10 0 ACAERN CC(C)O[C@@H]1CC(=O)N1 104629502 573092637 /nfs/dbraw/zinc/09/26/37/573092637.db2.gz CAEGETFZQCDGHD-ZCFIWIBFSA-N 0 0 129.159 0.257 10 0 ACAERN CC1=CC=NC(=O)NC1 104631751 573092648 /nfs/dbraw/zinc/09/26/48/573092648.db2.gz ALTNMNOYLZYHKE-UHFFFAOYSA-N 0 0 124.143 0.717 10 0 ACAERN CNC(=O)/C=C(\C)OC 104631610 573092680 /nfs/dbraw/zinc/09/26/80/573092680.db2.gz RUKZWESLZWQGMH-SNAWJCMRSA-N 0 0 129.159 0.283 10 0 ACAERN CC[C@H](C)NC(=S)C(N)=S 238275494 573092683 /nfs/dbraw/zinc/09/26/83/573092683.db2.gz LKHATFADIBQYEY-BYPYZUCNSA-N 0 0 176.310 0.988 10 0 ACAERN CCSC(=O)NC(C)=O 238275750 573092701 /nfs/dbraw/zinc/09/27/01/573092701.db2.gz NRVMQEOINHBSQB-UHFFFAOYSA-N 0 0 147.199 0.996 10 0 ACAERN C=C=CC(=C=C)[C@@H]1CC(=O)N1 104628469 573092735 /nfs/dbraw/zinc/09/27/35/573092735.db2.gz GQSZALGTQVTNNU-QMMMGPOBSA-N 0 0 147.177 0.927 10 0 ACAERN O=S1(=O)CCC[C@@]2(C[C@H]2CO)C1 88158304 573092737 /nfs/dbraw/zinc/09/27/37/573092737.db2.gz NGSGGUZJXSTPBQ-JGVFFNPUSA-N 0 0 190.264 0.194 10 0 ACAERN [O-][n+]1cccc2c1NCC2 104630187 573092758 /nfs/dbraw/zinc/09/27/58/573092758.db2.gz XVXCUNYXWLTUHY-UHFFFAOYSA-N 0 0 136.154 0.288 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H](F)c1ccccc1O 257835785 573597838 /nfs/dbraw/zinc/59/78/38/573597838.db2.gz INYLUMIIQCKJAW-YUMQZZPRSA-N 0 0 199.181 0.815 10 0 ACAERN Cn1nccc1[C@H](O)[C@H]1CCCO1 83711208 573597839 /nfs/dbraw/zinc/59/78/39/573597839.db2.gz HJYIAEURWMXVTG-BDAKNGLRSA-N 0 0 182.223 0.633 10 0 ACAERN CO[C@@]1(C)C=CNC1=O 104628003 573094215 /nfs/dbraw/zinc/09/42/15/573094215.db2.gz DCHBTIKHHKGOOE-LURJTMIESA-N 0 0 127.143 0.035 10 0 ACAERN OC[C@@H]1C[C@@]12CCCOC2 88158607 573094216 /nfs/dbraw/zinc/09/42/16/573094216.db2.gz WOCGUEWZRXUMCH-JGVFFNPUSA-N 0 0 142.198 0.795 10 0 ACAERN CCC(=O)[C@@H](O)SC 114637957 573094220 /nfs/dbraw/zinc/09/42/20/573094220.db2.gz HPNRCABPKXHKHB-YFKPBYRVSA-N 0 0 134.200 0.647 10 0 ACAERN OC[C@@H]1C[C@@H]1c1ccncn1 88159026 573094294 /nfs/dbraw/zinc/09/42/94/573094294.db2.gz YFNCBKXUUQSQBR-BQBZGAKWSA-N 0 0 150.181 0.572 10 0 ACAERN C=CN1CCCNC1=O 104628669 573094303 /nfs/dbraw/zinc/09/43/03/573094303.db2.gz PUDIQOCXFUMWKK-UHFFFAOYSA-N 0 0 126.159 0.545 10 0 ACAERN C=C=CC[C@@H](N)C(=O)OC 104635775 573101573 /nfs/dbraw/zinc/10/15/73/573101573.db2.gz WMVVIHWFTYRAHM-ZCFIWIBFSA-N 0 0 141.170 0.218 10 0 ACAERN CO[C@@H]1CC[C@@H](OC(=O)[C@H](C)O)C1 308257684 573101575 /nfs/dbraw/zinc/10/15/75/573101575.db2.gz KQSJQXRZQNCIKU-XLPZGREQSA-N 0 0 188.223 0.478 10 0 ACAERN COCCCc1cc(CO)n(C)n1 259329032 573101586 /nfs/dbraw/zinc/10/15/86/573101586.db2.gz SJTQJUJHUIIDBF-UHFFFAOYSA-N 0 0 184.239 0.491 10 0 ACAERN C[C@H](O)CCNC(=O)C1(F)CCC1 308257791 573103009 /nfs/dbraw/zinc/10/30/09/573103009.db2.gz LWQKTJVXNKHFAN-ZETCQYMHSA-N 0 0 189.230 0.766 10 0 ACAERN CCC[C@@H]1OCC[C@H](O)[C@@H]1O 238279319 573103028 /nfs/dbraw/zinc/10/30/28/573103028.db2.gz DMZZBENORQBVBE-FXQIFTODSA-N 0 0 160.213 0.297 10 0 ACAERN CCCCOC(=N)C(N)=O 104637018 573103029 /nfs/dbraw/zinc/10/30/29/573103029.db2.gz CRCLCDHNBUQXMZ-UHFFFAOYSA-N 0 0 144.174 0.266 10 0 ACAERN Cc1nn(C)c2c1NC(=O)CN2 82564853 573103032 /nfs/dbraw/zinc/10/30/32/573103032.db2.gz ZBZKDQZAQMDMOG-UHFFFAOYSA-N 0 0 166.184 0.093 10 0 ACAERN CC[C@](C)([NH3+])CC(=O)[O-] 77260154 573103056 /nfs/dbraw/zinc/10/30/56/573103056.db2.gz WCYAXBNGDLLWRW-LURJTMIESA-N 0 0 131.175 0.589 10 0 ACAERN CCC[C@@H]1CNC(=O)O1 78730905 573597902 /nfs/dbraw/zinc/59/79/02/573597902.db2.gz QRDLRQBHRVUZJE-RXMQYKEDSA-N 0 0 129.159 0.895 10 0 ACAERN C[C@H]1CC(=O)[C@@](C)(CO)C1 238456937 573597907 /nfs/dbraw/zinc/59/79/07/573597907.db2.gz AIXQJXQREZYHCK-POYBYMJQSA-N 0 0 142.198 0.984 10 0 ACAERN CCC[C@@H]1OC(=O)N[C@H]1CO 238278816 573103067 /nfs/dbraw/zinc/10/30/67/573103067.db2.gz FUZZZQRDELNCPF-WDSKDSINSA-N 0 0 159.185 0.256 10 0 ACAERN CO[C@@H]1CC[C@H](OC(=O)[C@@H](C)O)C1 308257680 573103140 /nfs/dbraw/zinc/10/31/40/573103140.db2.gz KQSJQXRZQNCIKU-PRJMDXOYSA-N 0 0 188.223 0.478 10 0 ACAERN CCC[C@@H]1CN(C#N)C(=O)N1 259326630 573103164 /nfs/dbraw/zinc/10/31/64/573103164.db2.gz HFESRUUOZJOZPB-ZCFIWIBFSA-N 0 0 153.185 0.661 10 0 ACAERN C[C@H]1CN=N[C@]1(C)C(N)=O 104636511 573103178 /nfs/dbraw/zinc/10/31/78/573103178.db2.gz QGFDNGTWAWARRE-NJGYIYPDSA-N 0 0 141.174 0.332 10 0 ACAERN O=C(c1cc[nH]c1)[C@H]1COCCO1 82564169 573103183 /nfs/dbraw/zinc/10/31/83/573103183.db2.gz DKGPYSBTTXMZDT-MRVPVSSYSA-N 0 0 181.191 0.613 10 0 ACAERN COCC[C@H](C)[C@@H](O)c1cn(C)nn1 308495695 573103218 /nfs/dbraw/zinc/10/32/18/573103218.db2.gz SUFKBFVUBNNDNT-IONNQARKSA-N 0 0 199.254 0.521 10 0 ACAERN CCC[C@@H]1OC(C)(C)[C@H](O)C1=O 238279004 573103248 /nfs/dbraw/zinc/10/32/48/573103248.db2.gz RCRBSMWXSYNEOV-POYBYMJQSA-N 0 0 172.224 0.894 10 0 ACAERN CN1CCN(N)[C@H](c2ccccc2)C1 114687647 573103261 /nfs/dbraw/zinc/10/32/61/573103261.db2.gz UCRQPGFOVHOLQZ-NSHDSACASA-N 0 0 191.278 0.849 10 0 ACAERN CC[C@@]1(O)CCC1=O 238279093 573103262 /nfs/dbraw/zinc/10/32/62/573103262.db2.gz NUDSBKBQLBSBNN-ZCFIWIBFSA-N 0 0 114.144 0.490 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CCc2ccc(O)cc21 114661554 573103292 /nfs/dbraw/zinc/10/32/92/573103292.db2.gz YTWPGUQMZQRYGM-SECBINFHSA-N 0 0 193.202 0.664 10 0 ACAERN CC[C@@H](O)[C@H](O)c1ccc(=O)oc1C 238279824 573106875 /nfs/dbraw/zinc/10/68/75/573106875.db2.gz YJFDIJSXZSMWBG-PSASIEDQSA-N 0 0 198.218 0.753 10 0 ACAERN CC(C)NC(=O)C=Cc1c[nH]cn1 141981967 573106881 /nfs/dbraw/zinc/10/68/81/573106881.db2.gz SIYAUNVNLGHMOK-ONEGZZNKSA-N 0 0 179.223 0.948 10 0 ACAERN C[C@H]1CCCN(C(=O)NCCO)C1 88255678 573106891 /nfs/dbraw/zinc/10/68/91/573106891.db2.gz DLNBBSQQPXGALE-QMMMGPOBSA-N 0 0 186.255 0.420 10 0 ACAERN C[C@H](O)CCN1OCCCC1=O 257942154 573106934 /nfs/dbraw/zinc/10/69/34/573106934.db2.gz VFQRPAFGZDAFCJ-ZETCQYMHSA-N 0 0 173.212 0.311 10 0 ACAERN CC[C@H](C)CN1C(=O)CN[C@H]1C 123634844 573106951 /nfs/dbraw/zinc/10/69/51/573106951.db2.gz CIWDTJIKGNAGGH-JGVFFNPUSA-N 0 0 170.256 0.810 10 0 ACAERN COc1nc(CO)c2n1CCCC2 259326592 573106956 /nfs/dbraw/zinc/10/69/56/573106956.db2.gz HFCGGTZCOKHJFC-UHFFFAOYSA-N 0 0 182.223 0.720 10 0 ACAERN CCCO[C@@H](C)NC(N)=O 104640616 573106958 /nfs/dbraw/zinc/10/69/58/573106958.db2.gz GEQUSYNUHLCZKI-YFKPBYRVSA-N 0 0 146.190 0.427 10 0 ACAERN CC[C@H]1C(=O)Nc2nc(=O)cc(C)n21 238284722 573106967 /nfs/dbraw/zinc/10/69/67/573106967.db2.gz ICVMKIZFBMWYBD-LURJTMIESA-N 0 0 193.206 0.455 10 0 ACAERN CCOC(=O)[C@]1(C)CCC(=O)N[C@H]1C 238284943 573106979 /nfs/dbraw/zinc/10/69/79/573106979.db2.gz NMMAIKRTUAWZMN-OIBJUYFYSA-N 0 0 199.250 0.854 10 0 ACAERN O=C([O-])[C@H]1CC[C@H](F)CC[NH2+]1 258528292 573106988 /nfs/dbraw/zinc/10/69/88/573106988.db2.gz NCDOFKVDKGYGOY-NTSWFWBYSA-N 0 0 161.176 0.551 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H](F)CC[NH2+]1 258528297 573106995 /nfs/dbraw/zinc/10/69/95/573106995.db2.gz NCDOFKVDKGYGOY-WDSKDSINSA-N 0 0 161.176 0.551 10 0 ACAERN CC[C@H]1C(=O)CC(=O)N1C 238284743 573106998 /nfs/dbraw/zinc/10/69/98/573106998.db2.gz YZDZDHJXAAEZBI-YFKPBYRVSA-N 0 0 141.170 0.196 10 0 ACAERN C[C@H](CO)CNc1cc(N)ns1 235461719 573107000 /nfs/dbraw/zinc/10/70/00/573107000.db2.gz HOXDOMOEEABPIP-YFKPBYRVSA-N 0 0 187.268 0.766 10 0 ACAERN CCC[C@@H]1OC[C@@H](CCO)O1 238279398 573107012 /nfs/dbraw/zinc/10/70/12/573107012.db2.gz XBNLHDNUSSYXMM-HTQZYQBOSA-N 0 0 160.213 0.910 10 0 ACAERN NC(=O)C(F)(F)CF 104650919 573121473 /nfs/dbraw/zinc/12/14/73/573121473.db2.gz YFOWWZRYHFOJDR-UHFFFAOYSA-N 0 0 127.065 0.077 10 0 ACAERN CC(=O)CCn1c(C)nc(C)cc1=O 82599125 573121476 /nfs/dbraw/zinc/12/14/76/573121476.db2.gz YSKAQSNKZWJRGB-UHFFFAOYSA-N 0 0 194.234 0.839 10 0 ACAERN O=CN[C@@H]1C[C@@H]1C1CC1 717133484 573112756 /nfs/dbraw/zinc/11/27/56/573112756.db2.gz AQIOKHZPKZSUBK-RNFRBKRXSA-N 0 0 125.171 0.531 10 0 ACAERN CC[C@H](CCC[NH3+])C(=O)[O-] 104645227 573112762 /nfs/dbraw/zinc/11/27/62/573112762.db2.gz MNEGCHZAKQMXCP-ZCFIWIBFSA-N 0 0 145.202 0.836 10 0 ACAERN CC(C)[C@@H](C)C(=O)C(N)=O 104650850 573121499 /nfs/dbraw/zinc/12/14/99/573121499.db2.gz YOLOTZANBWSCKI-RXMQYKEDSA-N 0 0 143.186 0.333 10 0 ACAERN Cc1ccn(-c2cncc(C[NH3+])n2)n1 85694679 573114060 /nfs/dbraw/zinc/11/40/60/573114060.db2.gz LCZGWTQZBCZGBT-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN O=Cc1nc(-c2ccncc2)no1 82583214 573114891 /nfs/dbraw/zinc/11/48/91/573114891.db2.gz QHDZMXWCJDTSEA-UHFFFAOYSA-N 0 0 175.147 0.944 10 0 ACAERN C[C@@H]1CCC=N[C@H]1N 104646503 573114901 /nfs/dbraw/zinc/11/49/01/573114901.db2.gz HMQBKWQEHOEKFG-PHDIDXHHSA-N 0 0 112.176 0.772 10 0 ACAERN CCOC(=O)N[C@H]1CC=C[C@H]1O 238285306 573114915 /nfs/dbraw/zinc/11/49/15/573114915.db2.gz KHVDFVKJTISTAC-NKWVEPMBSA-N 0 0 171.196 0.422 10 0 ACAERN COC(=O)[C@@H]1C[C@@H]2[C@@H](O)CCC[C@@H]21 257944669 573114931 /nfs/dbraw/zinc/11/49/31/573114931.db2.gz VNALQWZJLVDRPB-MAUMQABQSA-N 0 0 184.235 0.957 10 0 ACAERN OC[C@H]1CC(F)(F)[C@@H]1F 142070702 573114937 /nfs/dbraw/zinc/11/49/37/573114937.db2.gz ICKNSHDMMUCLHB-QWWZWVQMSA-N 0 0 140.104 0.972 10 0 ACAERN CCCOCC(=O)NCC(C)=O 88386236 573114958 /nfs/dbraw/zinc/11/49/58/573114958.db2.gz OOCIAPKQYRIRSA-UHFFFAOYSA-N 0 0 173.212 0.118 10 0 ACAERN C[C@H](O)Cc1noc([C@@H]2CCCO2)n1 257943901 573114996 /nfs/dbraw/zinc/11/49/96/573114996.db2.gz IDVOWEYZAACHAD-BQBZGAKWSA-N 0 0 198.222 0.844 10 0 ACAERN C[C@]1(C(N)=O)CCC=CO1 104646447 573115005 /nfs/dbraw/zinc/11/50/05/573115005.db2.gz OJOOWCVCCMLZRP-SSDOTTSWSA-N 0 0 141.170 0.555 10 0 ACAERN O=C([O-])[C@@]1([C@H]2CCC[NH2+]2)CCCC[NH2+]1 258233609 573121527 /nfs/dbraw/zinc/12/15/27/573121527.db2.gz RVZOEJUFCGKUDU-SCZZXKLOSA-N 0 0 198.266 0.335 10 0 ACAERN O=Cc1ccc[n+]([O-])c1Cl 142072240 573115015 /nfs/dbraw/zinc/11/50/15/573115015.db2.gz LZDCAHMTFUVQKM-UHFFFAOYSA-N 0 0 157.556 0.786 10 0 ACAERN CCOC(=O)N[C@H]1CCCO[C@@H]1O 238285825 573115024 /nfs/dbraw/zinc/11/50/24/573115024.db2.gz SSDPYDYFDGMVGF-BQBZGAKWSA-N 0 0 189.211 0.230 10 0 ACAERN CCOC(=O)N[C@H]1CC=CC[C@@H]1O 238285265 573115032 /nfs/dbraw/zinc/11/50/32/573115032.db2.gz DHMJASLNZAEAGR-YUMQZZPRSA-N 0 0 185.223 0.812 10 0 ACAERN CCOC(=O)N[C@@H]1C=C(C)ON1 238286882 573115046 /nfs/dbraw/zinc/11/50/46/573115046.db2.gz JEVCMBBOWOPMEZ-LURJTMIESA-N 0 0 172.184 0.497 10 0 ACAERN OCc1cncc(N2CCCCC2)n1 85695258 573115052 /nfs/dbraw/zinc/11/50/52/573115052.db2.gz CHGQKSCDYDYQMG-UHFFFAOYSA-N 0 0 193.250 0.959 10 0 ACAERN CCOC(=O)N[C@H]1CSC[C@@H]1O 238286471 573115069 /nfs/dbraw/zinc/11/50/69/573115069.db2.gz CQQXNRWPVQUDKR-WDSKDSINSA-N 0 0 191.252 0.209 10 0 ACAERN Nc1nc(CC2CCOCC2)no1 257943961 573115070 /nfs/dbraw/zinc/11/50/70/573115070.db2.gz IEWFBBQTMSGHJE-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN CCOC(=O)[C@@]1(C)C(=O)NCC[C@@H]1C 238285749 573115084 /nfs/dbraw/zinc/11/50/84/573115084.db2.gz YIEKRYXWQLSFIL-OIBJUYFYSA-N 0 0 199.250 0.712 10 0 ACAERN CCOC(=O)N[C@H]1CC=CC[C@H]1O 238285285 573115093 /nfs/dbraw/zinc/11/50/93/573115093.db2.gz DHMJASLNZAEAGR-JGVFFNPUSA-N 0 0 185.223 0.812 10 0 ACAERN C[NH2+]Cc1cncc(-n2cccn2)n1 85694586 573115102 /nfs/dbraw/zinc/11/51/02/573115102.db2.gz DINWHLUEBMIWNG-UHFFFAOYSA-N 0 0 189.222 0.382 10 0 ACAERN COC[C@@H](C(N)=O)C(C)C 104643761 573115117 /nfs/dbraw/zinc/11/51/17/573115117.db2.gz QNTHKWWSMRCXAE-ZCFIWIBFSA-N 0 0 145.202 0.390 10 0 ACAERN CC[C@H]1C=CC(=O)O[C@@H]1O 238285611 573115124 /nfs/dbraw/zinc/11/51/24/573115124.db2.gz KQDAOCRORVOMCY-FSPLSTOPSA-N 0 0 142.154 0.444 10 0 ACAERN CC(C)(O)CN1C(=O)CCCCC1=O 88282608 573115142 /nfs/dbraw/zinc/11/51/42/573115142.db2.gz CNKZATNCWQZISR-UHFFFAOYSA-N 0 0 199.250 0.687 10 0 ACAERN OCc1nc(CC(F)(F)F)no1 82583374 573115144 /nfs/dbraw/zinc/11/51/44/573115144.db2.gz AGSUYIHPIVQTKB-UHFFFAOYSA-N 0 0 182.101 0.667 10 0 ACAERN CC[C@H]1CC(=O)C(=O)O1 238286432 573115152 /nfs/dbraw/zinc/11/51/52/573115152.db2.gz NGEABPIXROYXEY-BYPYZUCNSA-N 0 0 128.127 0.281 10 0 ACAERN NC1=NO[C@@H]2CCCC[C@@H]12 104645994 573115166 /nfs/dbraw/zinc/11/51/66/573115166.db2.gz OBHJTAQSJUJVML-PHDIDXHHSA-N 0 0 140.186 0.848 10 0 ACAERN CCOC(=O)N[C@H]1CCC(=O)O1 238285336 573115170 /nfs/dbraw/zinc/11/51/70/573115170.db2.gz IPFLCJSPDMDWHH-RXMQYKEDSA-N 0 0 173.168 0.396 10 0 ACAERN COC(=O)C[C@@H](ON)C(C)(C)C 257944389 573115172 /nfs/dbraw/zinc/11/51/72/573115172.db2.gz VKNMTQRNISGTFB-ZCFIWIBFSA-N 0 0 175.228 0.855 10 0 ACAERN OC[C@@H]1CC(F)(F)[C@@H]1F 142070490 573115197 /nfs/dbraw/zinc/11/51/97/573115197.db2.gz ICKNSHDMMUCLHB-IUYQGCFVSA-N 0 0 140.104 0.972 10 0 ACAERN C[C@@H]1CCCN1c1cncc(C[NH3+])n1 85693621 573115200 /nfs/dbraw/zinc/11/52/00/573115200.db2.gz SAZXOBGUWQAIKK-MRVPVSSYSA-N 0 0 192.266 0.924 10 0 ACAERN CC(C)[C@@H](O)[C@H](C)C(N)=O 104645699 573115204 /nfs/dbraw/zinc/11/52/04/573115204.db2.gz INLHIWDROMGPPJ-NTSWFWBYSA-N 0 0 145.202 0.125 10 0 ACAERN CN(c1cncc(C[NH3+])n1)C1CC1 85693862 573115216 /nfs/dbraw/zinc/11/52/16/573115216.db2.gz LHCCLIPNBMHDIN-UHFFFAOYSA-N 0 0 178.239 0.534 10 0 ACAERN CCC[C@@H](F)C(N)=O 104648998 573121542 /nfs/dbraw/zinc/12/15/42/573121542.db2.gz HZCNIWRUOWKQKA-SCSAIBSYSA-N 0 0 119.139 0.610 10 0 ACAERN O[C@@H]1COC[C@@H]1c1cnsc1 687982865 573118383 /nfs/dbraw/zinc/11/83/83/573118383.db2.gz LOAKHUQYHXDYEN-RNFRBKRXSA-N 0 0 171.221 0.618 10 0 ACAERN C[C@H]1CCN(c2cncc(CO)n2)C1 85695364 573118490 /nfs/dbraw/zinc/11/84/90/573118490.db2.gz CKSXMUXRANNTKC-QMMMGPOBSA-N 0 0 193.250 0.815 10 0 ACAERN C[C@H]1NCCN(c2ccco2)C1=O 257947593 573121553 /nfs/dbraw/zinc/12/15/53/573121553.db2.gz CBMMBKXCCSCVNU-SSDOTTSWSA-N 0 0 180.207 0.604 10 0 ACAERN CCO[C@H](C)[C@H](O)c1cn(C)nn1 308268049 573118651 /nfs/dbraw/zinc/11/86/51/573118651.db2.gz QPIBTJIWOODMGV-SVRRBLITSA-N 0 0 185.227 0.274 10 0 ACAERN CC(C)c1noc([C@@H](N)CCO)n1 40710569 573121565 /nfs/dbraw/zinc/12/15/65/573121565.db2.gz RQTWEWINQGLGNL-LURJTMIESA-N 0 0 185.227 0.575 10 0 ACAERN COC(=O)/C=C/c1[nH]ccc1CO 225152045 573119312 /nfs/dbraw/zinc/11/93/12/573119312.db2.gz GIXBQLLJPTXXGE-NSCUHMNNSA-N 0 0 181.191 0.693 10 0 ACAERN Cc1noc(OC[C@@H](C)[NH+](C)C)n1 308268505 573121580 /nfs/dbraw/zinc/12/15/80/573121580.db2.gz QYESMZMMTHFKSV-ZCFIWIBFSA-N 0 0 185.227 0.707 10 0 ACAERN CO[C@@H]1C[C@@H]1c1nc2cncnc2[nH]1 689918347 573120611 /nfs/dbraw/zinc/12/06/11/573120611.db2.gz LACGXENIZGYXTF-CAHLUQPWSA-N 0 0 190.206 0.855 10 0 ACAERN CCC(CC)C(=O)C(N)=O 104650854 573120655 /nfs/dbraw/zinc/12/06/55/573120655.db2.gz VHFNYXPRTBZCLR-UHFFFAOYSA-N 0 0 143.186 0.477 10 0 ACAERN Cc1cnnc(NCC[S@](C)=O)c1 235718320 573120698 /nfs/dbraw/zinc/12/06/98/573120698.db2.gz HISUYYGHCCUJTO-ZDUSSCGKSA-N 0 0 199.279 0.575 10 0 ACAERN CN(N)[C@]1(C)CCC[C@@]1(C)O 642846908 573121391 /nfs/dbraw/zinc/12/13/91/573121391.db2.gz DJIVHEBJCRTKCM-HTQZYQBOSA-N 0 0 158.245 0.486 10 0 ACAERN CCOC(=O)N[C@@H]1CCCO[C@H]1O 238281094 573121418 /nfs/dbraw/zinc/12/14/18/573121418.db2.gz SSDPYDYFDGMVGF-RNFRBKRXSA-N 0 0 189.211 0.230 10 0 ACAERN NC(=O)NC(=O)c1ccncc1Cl 85705087 573121438 /nfs/dbraw/zinc/12/14/38/573121438.db2.gz WKJRPVUSPWQJQF-UHFFFAOYSA-N 0 0 199.597 0.544 10 0 ACAERN CCNc1nnc(N)o1 104649596 573121440 /nfs/dbraw/zinc/12/14/40/573121440.db2.gz MBDBTGXTCCJUMD-UHFFFAOYSA-N 0 0 128.135 0.084 10 0 ACAERN CC[C@H](C)Nc1ncn(CC)c(=O)n1 238284588 573135213 /nfs/dbraw/zinc/13/52/13/573135213.db2.gz ULMSCMQKQWDXJT-ZETCQYMHSA-N 0 0 196.254 0.869 10 0 ACAERN COC[C@@H]([NH3+])c1ccnc(F)c1 104660301 573135223 /nfs/dbraw/zinc/13/52/23/573135223.db2.gz NGUPAZNKCRJLFU-SSDOTTSWSA-N 0 0 170.187 0.867 10 0 ACAERN C[C@H](C1CC1)n1cc(C(N)=O)c(N)n1 123696367 573135238 /nfs/dbraw/zinc/13/52/38/573135238.db2.gz NLJWXYPJHVMVNS-RXMQYKEDSA-N 0 0 194.238 0.535 10 0 ACAERN CCCn1[n-]c(CC[NH3+])cc1=O 123669281 573122285 /nfs/dbraw/zinc/12/22/85/573122285.db2.gz JSYUONKBXFVWMB-UHFFFAOYSA-N 0 0 169.228 0.334 10 0 ACAERN O=C1CCCN1CCC1OCCCO1 85705842 573122286 /nfs/dbraw/zinc/12/22/86/573122286.db2.gz AYALAESUQTUICQ-UHFFFAOYSA-N 0 0 199.250 0.762 10 0 ACAERN COCCc1nnc2cccc(N)n12 257947265 573122301 /nfs/dbraw/zinc/12/23/01/573122301.db2.gz KSHUCIHFWNCXDE-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN Cc1cc(=O)n(CC(N)=S)c(C)n1 82599046 573122304 /nfs/dbraw/zinc/12/23/04/573122304.db2.gz CBOKEHCYUWADJA-UHFFFAOYSA-N 0 0 197.263 0.146 10 0 ACAERN C[C@@H](C[NH3+])c1cc(=O)[n-]o1 104649367 573122305 /nfs/dbraw/zinc/12/23/05/573122305.db2.gz WXXWZVFICIPXOB-BYPYZUCNSA-N 0 0 142.158 0.442 10 0 ACAERN C[C@@]1(CO)COC(=O)N1C1CCC1 258234850 573122320 /nfs/dbraw/zinc/12/23/20/573122320.db2.gz PLORBCNXMAFBNU-SECBINFHSA-N 0 0 185.223 0.742 10 0 ACAERN Nc1cccc(N2CCOCC2)c1N 114816356 573122321 /nfs/dbraw/zinc/12/23/21/573122321.db2.gz QUCOGUNHJVLNNP-UHFFFAOYSA-N 0 0 193.250 0.688 10 0 ACAERN C[C@H]1Nc2c(N)cccc2OC1=O 259336001 573122338 /nfs/dbraw/zinc/12/23/38/573122338.db2.gz SRQLVFCDVNKZTN-RXMQYKEDSA-N 0 0 178.191 0.988 10 0 ACAERN CC(=O)[C@H]1CC[C@@H]1C(N)=O 104651230 573122359 /nfs/dbraw/zinc/12/23/59/573122359.db2.gz OIGTYKFSOSSOCJ-RITPCOANSA-N 0 0 141.170 0.087 10 0 ACAERN CC[C@@H](N)N(C)[C@H]([NH3+])CC 104648278 573122398 /nfs/dbraw/zinc/12/23/98/573122398.db2.gz SMWNUFYPKXXMSS-BQBZGAKWSA-N 0 0 145.250 0.308 10 0 ACAERN CCC(=O)Cn1c(C)nc(C)cc1=O 82599119 573122407 /nfs/dbraw/zinc/12/24/07/573122407.db2.gz DPFPPACNWHMSSI-UHFFFAOYSA-N 0 0 194.234 0.839 10 0 ACAERN NC(=O)C[C@H]1CCC[C@H]1O 104647995 573122411 /nfs/dbraw/zinc/12/24/11/573122411.db2.gz OQQDVGTTWRLBPI-PHDIDXHHSA-N 0 0 143.186 0.023 10 0 ACAERN CCCCN(N)C(N)=S 104651130 573122420 /nfs/dbraw/zinc/12/24/20/573122420.db2.gz GZSZKEHPLROTFR-UHFFFAOYSA-N 0 0 147.247 0.206 10 0 ACAERN COC(=O)CCc1ncc(N)cn1 257950486 573128464 /nfs/dbraw/zinc/12/84/64/573128464.db2.gz WCPRSEHHMKWTLG-UHFFFAOYSA-N 0 0 181.195 0.164 10 0 ACAERN Cc1nccn1-c1cccnn1 82615615 573128469 /nfs/dbraw/zinc/12/84/69/573128469.db2.gz WQWKASKXCRVAPU-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN OCC1(Cc2cc[nH]c2)COC1 259334793 573128487 /nfs/dbraw/zinc/12/84/87/573128487.db2.gz LIOLQJBVTWYEQT-UHFFFAOYSA-N 0 0 167.208 0.566 10 0 ACAERN CC[C@H](C)C1=N/C(=C\N(C)C)C(=O)N1 238282661 573128500 /nfs/dbraw/zinc/12/85/00/573128500.db2.gz QALSXIKGPUMQAQ-VQKCLUMFSA-N 0 0 195.266 0.964 10 0 ACAERN Cn1cc(CNc2nccs2)nn1 85733677 573128503 /nfs/dbraw/zinc/12/85/03/573128503.db2.gz WOFCEDATFJVXNB-UHFFFAOYSA-N 0 0 195.251 0.884 10 0 ACAERN c1cc(-n2cncn2)ncn1 82615659 573129008 /nfs/dbraw/zinc/12/90/08/573129008.db2.gz QOVPXEPACQZNBP-UHFFFAOYSA-N 0 0 147.141 0.057 10 0 ACAERN C[C@@](F)(CC(=O)[O-])[C@H]1CC[NH2+]C1 257835704 573597977 /nfs/dbraw/zinc/59/79/77/573597977.db2.gz KXTZLHRWDVEJNT-POYBYMJQSA-N 0 0 175.203 0.799 10 0 ACAERN c1ccc(-n2cncn2)nc1 82615653 573129140 /nfs/dbraw/zinc/12/91/40/573129140.db2.gz BRGYJZBEPFPCGE-UHFFFAOYSA-N 0 0 146.153 0.662 10 0 ACAERN O=C([O-])c1nn(C2CC2)c2c1C[NH2+]C2 257835968 573597985 /nfs/dbraw/zinc/59/79/85/573597985.db2.gz KRNFGOYNGQTTBN-UHFFFAOYSA-N 0 0 193.206 0.519 10 0 ACAERN NC(=S)c1csnn1 104658633 573131256 /nfs/dbraw/zinc/13/12/56/573131256.db2.gz SHTGFVVKSMPPRH-UHFFFAOYSA-N 0 0 145.212 0.172 10 0 ACAERN C[C@H](Cc1cccnc1)C(N)=O 114872180 573134150 /nfs/dbraw/zinc/13/41/50/573134150.db2.gz RAZMBJQPBSXPRM-SSDOTTSWSA-N 0 0 164.208 0.746 10 0 ACAERN C[C@H]1CC(=O)[C@H](C)CN1O 238457620 573598004 /nfs/dbraw/zinc/59/80/04/573598004.db2.gz PPBNUVQXFOIIRV-RITPCOANSA-N 0 0 143.186 0.675 10 0 ACAERN O=C([C@@H]1CCCO1)[C@@H]1CCOC1 83710677 573598020 /nfs/dbraw/zinc/59/80/20/573598020.db2.gz AUERGFMZBMLTGC-SFYZADRCSA-N 0 0 170.208 0.771 10 0 ACAERN C[C@H](NC=O)C1CC1 78737966 573598021 /nfs/dbraw/zinc/59/80/21/573598021.db2.gz AIHMHTQLUUFCRY-YFKPBYRVSA-N 0 0 113.160 0.531 10 0 ACAERN CCS(=O)(=O)Nc1cc(C)n[nH]1 82617713 573134925 /nfs/dbraw/zinc/13/49/25/573134925.db2.gz SMLXAHLVYZGKGP-UHFFFAOYSA-N 0 0 189.240 0.480 10 0 ACAERN CCC1([C@H]([NH2+]C)C(=O)[O-])COC1 258535661 573134942 /nfs/dbraw/zinc/13/49/42/573134942.db2.gz IVTCGCWHKOWWBX-ZCFIWIBFSA-N 0 0 173.212 0.086 10 0 ACAERN CCc1ncc(Cl)nc1C(N)=O 238284295 573134978 /nfs/dbraw/zinc/13/49/78/573134978.db2.gz WHYOPIYDKSBGGA-UHFFFAOYSA-N 0 0 185.614 0.791 10 0 ACAERN COCC[N@@H+]1CC/C(=C/C(=O)[O-])C1 259340103 573135030 /nfs/dbraw/zinc/13/50/30/573135030.db2.gz XYVOUMGHKRPCCM-VURMDHGXSA-N 0 0 185.223 0.350 10 0 ACAERN [NH3+][C@H](CC(=O)[O-])c1ccc(=O)[nH]c1 104660775 573135031 /nfs/dbraw/zinc/13/50/31/573135031.db2.gz XMMIAPDTLRFLED-ZCFIWIBFSA-N 0 0 182.179 0.262 10 0 ACAERN CCOC(=O)[C@H](O)/C=C/c1ccc[nH]1 308278307 573135033 /nfs/dbraw/zinc/13/50/33/573135033.db2.gz SLJJLEDQHQFKAI-VUHVRTRXSA-N 0 0 195.218 0.952 10 0 ACAERN O=C1NC2(CC2)CC12CCOCC2 257951808 573135036 /nfs/dbraw/zinc/13/50/36/573135036.db2.gz WHDSDCHWCOBROY-UHFFFAOYSA-N 0 0 181.235 0.836 10 0 ACAERN COc1c(O)ccc2c1OC[C@@H]2[NH3+] 104661064 573135042 /nfs/dbraw/zinc/13/50/42/573135042.db2.gz VXDQDOCHULAKQS-LURJTMIESA-N 0 0 181.191 0.793 10 0 ACAERN COc1ccc(O)cc1CNO 257952128 573135048 /nfs/dbraw/zinc/13/50/48/573135048.db2.gz FUKAMGZBRIQWHH-UHFFFAOYSA-N 0 0 169.180 0.880 10 0 ACAERN COC(=O)C1(C(=O)OC2CC2)CC1 308279314 573135075 /nfs/dbraw/zinc/13/50/75/573135075.db2.gz XBBKULYFRKNDBJ-UHFFFAOYSA-N 0 0 184.191 0.645 10 0 ACAERN Cc1cnc(N)c([C@H]([NH3+])CCO)c1 104661219 573135078 /nfs/dbraw/zinc/13/50/78/573135078.db2.gz MZSOWIWBHRUYSC-MRVPVSSYSA-N 0 0 181.239 0.354 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1ccc(F)cn1 104661675 573135105 /nfs/dbraw/zinc/13/51/05/573135105.db2.gz PHCXJCVLNBJQOZ-XNCJUZBTSA-N 0 0 170.187 0.601 10 0 ACAERN CCc1ncc(CNC=S)c(N)n1 238283804 573135175 /nfs/dbraw/zinc/13/51/75/573135175.db2.gz UDGRRVLZUIDZEN-UHFFFAOYSA-N 0 0 196.279 0.668 10 0 ACAERN CCn1ccc2nc(N)[nH]c(=O)c21 238299239 573135182 /nfs/dbraw/zinc/13/51/82/573135182.db2.gz YNLZOJJSWMGWKX-UHFFFAOYSA-N 0 0 178.195 0.327 10 0 ACAERN CC1=CNC(=O)S1(=O)=O 257952286 573135184 /nfs/dbraw/zinc/13/51/84/573135184.db2.gz XBPVFVFYDCBXPA-UHFFFAOYSA-N 0 0 147.155 0.190 10 0 ACAERN CC(C)(C)OC(=O)[C@@H]1CCCC(=O)N1 114857292 573135201 /nfs/dbraw/zinc/13/52/01/573135201.db2.gz VBGWLMQABAJEAR-ZETCQYMHSA-N 0 0 199.250 0.997 10 0 ACAERN CC[C@@H]1C(=O)N[C@@H]1SC(C)=O 238284495 573135203 /nfs/dbraw/zinc/13/52/03/573135203.db2.gz RISPIKXPVKFTAM-IYSWYEEDSA-N 0 0 173.237 0.748 10 0 ACAERN [NH3+][C@@H](CO)c1ccncc1F 104660206 573135210 /nfs/dbraw/zinc/13/52/10/573135210.db2.gz YRLHQSBSPRVYTR-ZETCQYMHSA-N 0 0 156.160 0.213 10 0 ACAERN COCc1nc(N)nc(C2CC2)n1 82664920 573150994 /nfs/dbraw/zinc/15/09/94/573150994.db2.gz YMPSUUJRYKHHMI-UHFFFAOYSA-N 0 0 180.211 0.478 10 0 ACAERN CC[C@@H]1O[C@]1(C)[C@@H](C)O 238292687 573151006 /nfs/dbraw/zinc/15/10/06/573151006.db2.gz GKWAXOQNCCENFQ-DSYKOEDSSA-N 0 0 130.187 0.935 10 0 ACAERN CON(CCO)Cc1cnoc1C 308287785 573151007 /nfs/dbraw/zinc/15/10/07/573151007.db2.gz CTBUQUGPZCPZDM-UHFFFAOYSA-N 0 0 186.211 0.339 10 0 ACAERN C[C@@H](O)CN(C)C(=O)C1=CCCO1 308288555 573151019 /nfs/dbraw/zinc/15/10/19/573151019.db2.gz BWCGBSHCOOLYFM-SSDOTTSWSA-N 0 0 185.223 0.130 10 0 ACAERN CN1CCO[C@H](C(=O)CC2CC2)C1 85792867 573151024 /nfs/dbraw/zinc/15/10/24/573151024.db2.gz QYFVJEOSMYADAJ-JTQLQIEISA-N 0 0 183.251 0.686 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(N)cn1 104666684 573151025 /nfs/dbraw/zinc/15/10/25/573151025.db2.gz LBEXQJJJBQXQHX-MRVPVSSYSA-N 0 0 165.196 0.253 10 0 ACAERN CCOC[C@H](NN)[C@@H]1C[C@H]1OCC 689881952 573137597 /nfs/dbraw/zinc/13/75/97/573137597.db2.gz CGYAUTOKVXKTRE-XHNCKOQMSA-N 0 0 188.271 0.280 10 0 ACAERN C[C@@H](O)[C@@H]([NH3+])c1ccc(N)c(F)c1 104660911 573137604 /nfs/dbraw/zinc/13/76/04/573137604.db2.gz HJOPAJFUCLJNAH-MLUIRONXSA-N 0 0 184.214 0.789 10 0 ACAERN OC1([C@@H]2CCOC2)CCC1 85754277 573137609 /nfs/dbraw/zinc/13/76/09/573137609.db2.gz KOGHKTDFSXKQFQ-SSDOTTSWSA-N 0 0 142.198 0.938 10 0 ACAERN C[C@@H]([NH3+])c1cnc(C(=O)[O-])c(F)c1 104662540 573137614 /nfs/dbraw/zinc/13/76/14/573137614.db2.gz FUOVLDXRNZJJME-SCSAIBSYSA-N 0 0 184.170 0.939 10 0 ACAERN Cc1cnc(N)c([C@@H]([NH3+])CCO)c1 104661221 573137629 /nfs/dbraw/zinc/13/76/29/573137629.db2.gz MZSOWIWBHRUYSC-QMMMGPOBSA-N 0 0 181.239 0.354 10 0 ACAERN COC(=O)c1occc1CNO 131994583 573137651 /nfs/dbraw/zinc/13/76/51/573137651.db2.gz JEHFAOMQKHAEHW-UHFFFAOYSA-N 0 0 171.152 0.545 10 0 ACAERN C[C@H](CF)N[C@H](C)c1nncn1C 308280823 573137742 /nfs/dbraw/zinc/13/77/42/573137742.db2.gz WXIOSVLJGHZVJW-RNFRBKRXSA-N 0 0 186.234 0.824 10 0 ACAERN C[C@@]1(CCCO)OC[C@@H](CCO)O1 258535608 573137776 /nfs/dbraw/zinc/13/77/76/573137776.db2.gz HGCFFXSTUQQFIO-RKDXNWHRSA-N 0 0 190.239 0.273 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1ccc(N)c(F)c1 104660903 573137806 /nfs/dbraw/zinc/13/78/06/573137806.db2.gz HJOPAJFUCLJNAH-ANLVUFKYSA-N 0 0 184.214 0.789 10 0 ACAERN CCOC[C@H](NN)[C@H]1C[C@H]1OCC 689881949 573137810 /nfs/dbraw/zinc/13/78/10/573137810.db2.gz CGYAUTOKVXKTRE-HRDYMLBCSA-N 0 0 188.271 0.280 10 0 ACAERN Cc1cc([C@H]([NH3+])CCO)cnc1F 104661984 573137820 /nfs/dbraw/zinc/13/78/20/573137820.db2.gz BTMSKWMACCADEO-MRVPVSSYSA-N 0 0 184.214 0.911 10 0 ACAERN C[N@@H+]1CCC[C@H]1Cc1nc(=O)o[n-]1 257956778 573137835 /nfs/dbraw/zinc/13/78/35/573137835.db2.gz IXGRTHNCLDVBJV-LURJTMIESA-N 0 0 183.211 0.412 10 0 ACAERN COc1cc2c(cc1O)OC[C@H]2[NH3+] 104661061 573137856 /nfs/dbraw/zinc/13/78/56/573137856.db2.gz QUWYHALJSUBOJG-ZCFIWIBFSA-N 0 0 181.191 0.793 10 0 ACAERN CCOCC(=O)N[C@@H]1C[C@H]1OCC 308288516 573151053 /nfs/dbraw/zinc/15/10/53/573151053.db2.gz BYLAJIAQRMKJLS-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN COCc1nc(N)nc(C(C)(C)C)n1 82664981 573151063 /nfs/dbraw/zinc/15/10/63/573151063.db2.gz XMBLMINXRLQONC-UHFFFAOYSA-N 0 0 196.254 0.898 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1cncc(F)c1 104664542 573144859 /nfs/dbraw/zinc/14/48/59/573144859.db2.gz PXCPMYUXUGWFKL-MRVPVSSYSA-N 0 0 184.170 0.479 10 0 ACAERN CC(=O)N(C)c1cc(N)cc(N)c1 238292775 573151081 /nfs/dbraw/zinc/15/10/81/573151081.db2.gz OFEJYFYGXDGGDK-UHFFFAOYSA-N 0 0 179.223 0.834 10 0 ACAERN CN1CCO[C@@H]([C@H](O)C(C)(C)C)C1 85793666 573146903 /nfs/dbraw/zinc/14/69/03/573146903.db2.gz VBJROCBJEXPXKU-BDAKNGLRSA-N 0 0 187.283 0.724 10 0 ACAERN CCOC(=O)Nc1nonc1C 238290205 573146919 /nfs/dbraw/zinc/14/69/19/573146919.db2.gz GUVBUMQXZYLMAO-UHFFFAOYSA-N 0 0 171.156 0.946 10 0 ACAERN CC(=O)[C@H](N)c1cc(CO)ccn1 104664170 573146942 /nfs/dbraw/zinc/14/69/42/573146942.db2.gz AFGFWPCYNYLDQV-VIFPVBQESA-N 0 0 180.207 0.163 10 0 ACAERN CN(C)Cc1nc(C2CC2)cc(=O)[nH]1 85792229 573147023 /nfs/dbraw/zinc/14/70/23/573147023.db2.gz HLJIJMQHVREYOW-UHFFFAOYSA-N 0 0 193.250 0.709 10 0 ACAERN c1ncc(CNCc2cocn2)cn1 308502519 573147026 /nfs/dbraw/zinc/14/70/26/573147026.db2.gz HGZNYBHPLVTLPJ-UHFFFAOYSA-N 0 0 190.206 0.754 10 0 ACAERN CON(CCO)Cc1ccncc1 308287772 573147474 /nfs/dbraw/zinc/14/74/74/573147474.db2.gz CSOWGCVOJOOKFM-UHFFFAOYSA-N 0 0 182.223 0.437 10 0 ACAERN O=S1(=O)CCC[C@@H]1c1cccnn1 259343167 573147476 /nfs/dbraw/zinc/14/74/76/573147476.db2.gz FXVHGXUTQABQIY-MRVPVSSYSA-N 0 0 198.247 0.726 10 0 ACAERN CC/C=C\C(=O)NCC(=O)N(C)C 308503920 573148555 /nfs/dbraw/zinc/14/85/55/573148555.db2.gz YEHBAIIELCSKHS-WAYWQWQTSA-N 0 0 184.239 0.157 10 0 ACAERN COC(=O)[C@H](O)C(C)(C)Cl 225295494 573148556 /nfs/dbraw/zinc/14/85/56/573148556.db2.gz HIBUNUWQTNFZER-BYPYZUCNSA-N 0 0 166.604 0.538 10 0 ACAERN O=C1COc2ccc(=O)[nH]c2N1 258552523 573151117 /nfs/dbraw/zinc/15/11/17/573151117.db2.gz PMWCBOKPJXDMCQ-UHFFFAOYSA-N 0 0 166.136 0.118 10 0 ACAERN C[C@@H](CCO)[C@@H]1CCO1 115026868 573150815 /nfs/dbraw/zinc/15/08/15/573150815.db2.gz YMPDOZGCYMJIRI-BQBZGAKWSA-N 0 0 130.187 0.794 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@H]([NH3+])C(=O)[O-] 104667748 573150832 /nfs/dbraw/zinc/15/08/32/573150832.db2.gz HETRUNOUFDWVBZ-ZETCQYMHSA-N 0 0 182.179 0.180 10 0 ACAERN Cc1cccc(=O)c(N(C)N)c1 238291267 573150840 /nfs/dbraw/zinc/15/08/40/573150840.db2.gz WISLTYZAOQJGDH-UHFFFAOYSA-N 0 0 164.208 0.665 10 0 ACAERN CCO[C@H](O)[C@]1(Cl)CCOC1=O 238291704 573150879 /nfs/dbraw/zinc/15/08/79/573150879.db2.gz JRPXPAUKKQJTSI-CAHLUQPWSA-N 0 0 194.614 0.266 10 0 ACAERN CN(N)c1nc(C=O)cs1 238292132 573150920 /nfs/dbraw/zinc/15/09/20/573150920.db2.gz CKUXIYHWGITZDH-UHFFFAOYSA-N 0 0 157.198 0.266 10 0 ACAERN C[C@]1(CC(=O)[O-])CCC[C@H]1[NH3+] 258541476 573150935 /nfs/dbraw/zinc/15/09/35/573150935.db2.gz OMFOELVFGWFNHD-HTRCEHHLSA-N 0 0 157.213 0.979 10 0 ACAERN CCc1nnc2n1C[C@H](CO)C2 238291336 573150942 /nfs/dbraw/zinc/15/09/42/573150942.db2.gz RLUGSELKDGEITL-ZCFIWIBFSA-N 0 0 167.212 0.005 10 0 ACAERN CC[C@H](O)C1=CC(=O)OC(C)(C)O1 238305340 573183311 /nfs/dbraw/zinc/18/33/11/573183311.db2.gz DCHDGYLVOSFQLS-LURJTMIESA-N 0 0 186.207 0.951 10 0 ACAERN CCON(C)C(=O)Cc1ccc[nH]1 308294822 573183320 /nfs/dbraw/zinc/18/33/20/573183320.db2.gz HLKQULZOFUSQTG-UHFFFAOYSA-N 0 0 182.223 0.967 10 0 ACAERN Cc1cc(-c2ccnc(N)n2)n[nH]1 74308694 573183325 /nfs/dbraw/zinc/18/33/25/573183325.db2.gz NCQFLHCWAUDJES-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN [NH3+]Cc1ncsc1C(=O)[O-] 257961765 573183365 /nfs/dbraw/zinc/18/33/65/573183365.db2.gz UIYKVCNXTLMSFQ-UHFFFAOYSA-N 0 0 158.182 0.300 10 0 ACAERN COc1cc(F)c(C(N)N)cc1F 259356796 573183368 /nfs/dbraw/zinc/18/33/68/573183368.db2.gz MFJZAGZQTJEDCJ-UHFFFAOYSA-N 0 0 188.177 0.889 10 0 ACAERN C[C@@]1([P@@](C)(=O)[O-])[NH2+]CCS1 115053055 573153231 /nfs/dbraw/zinc/15/32/31/573153231.db2.gz XGAGVGSMWMFFHR-YFKPBYRVSA-N 0 0 181.197 0.897 10 0 ACAERN C[C@H](O)CNC(=O)N1CC[C@H](C)C1 306570171 573183381 /nfs/dbraw/zinc/18/33/81/573183381.db2.gz MRQOPYUWNFOUBK-YUMQZZPRSA-N 0 0 186.255 0.419 10 0 ACAERN CN1CC[C@@H](CCO)CC1=O 238305160 573183382 /nfs/dbraw/zinc/18/33/82/573183382.db2.gz YKPMZPNFFWZZQC-ZETCQYMHSA-N 0 0 157.213 0.237 10 0 ACAERN C[C@]12CCC(=O)[C@@]1(O)CCCC2=O 98091474 573183389 /nfs/dbraw/zinc/18/33/89/573183389.db2.gz CAYWOGVLFCOLCK-ZJUUUORDSA-N 0 0 182.219 0.840 10 0 ACAERN CC(=O)[C@H](N)c1cc(C)ccn1 104667843 573154951 /nfs/dbraw/zinc/15/49/51/573154951.db2.gz KJNOTQBSTGIKBD-VIFPVBQESA-N 0 0 164.208 0.979 10 0 ACAERN CNN1CCCCCC1 115062045 573154954 /nfs/dbraw/zinc/15/49/54/573154954.db2.gz KJQBETZNYWESCI-UHFFFAOYSA-N 0 0 128.219 0.997 10 0 ACAERN COC[C@@H]1C[NH2+][C@@](C)(C(=O)[O-])C1 258238135 573183402 /nfs/dbraw/zinc/18/34/02/573183402.db2.gz PUJMEDAJOUDPQC-POYBYMJQSA-N 0 0 173.212 0.086 10 0 ACAERN COC[C@H]1C[NH2+][C@@](C)(C(=O)[O-])C1 258238133 573183413 /nfs/dbraw/zinc/18/34/13/573183413.db2.gz PUJMEDAJOUDPQC-HTRCEHHLSA-N 0 0 173.212 0.086 10 0 ACAERN CC[C@H](O)C1=C[C@@H]1C(=O)OC 238305537 573183416 /nfs/dbraw/zinc/18/34/16/573183416.db2.gz IGGYRWGYLSRDAS-BQBZGAKWSA-N 0 0 156.181 0.487 10 0 ACAERN [NH3+][C@@H]1COc2cc(C(=O)[O-])ccc21 104670318 573161349 /nfs/dbraw/zinc/16/13/49/573161349.db2.gz JEFZULWYWAAJLI-SSDOTTSWSA-N 0 0 179.175 0.777 10 0 ACAERN CC(=O)[C@@H](N)c1cccc(N)c1N 104670154 573161361 /nfs/dbraw/zinc/16/13/61/573161361.db2.gz OKJRODRGQATCFW-MRVPVSSYSA-N 0 0 179.223 0.440 10 0 ACAERN CCn1nc2c(c1N)CNC2 258562167 573161371 /nfs/dbraw/zinc/16/13/71/573161371.db2.gz QQCKAJIOXVDOLL-UHFFFAOYSA-N 0 0 152.201 0.088 10 0 ACAERN Cn1cc([C@H](O)[C@@H]2CCCOC2)cn1 82678225 573161385 /nfs/dbraw/zinc/16/13/85/573161385.db2.gz XUFZEBUQKNBBJA-PSASIEDQSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(N)c1 104671100 573161423 /nfs/dbraw/zinc/16/14/23/573161423.db2.gz MFGXQQOABXYGAU-VIFPVBQESA-N 0 0 180.207 0.527 10 0 ACAERN CC[C@@H](CO)C(=O)NOCC(C)C 308285090 573161460 /nfs/dbraw/zinc/16/14/60/573161460.db2.gz AOHJOBSPFXZTEJ-QMMMGPOBSA-N 0 0 189.255 0.709 10 0 ACAERN CCC(=O)O[C@H]1CCN(C(C)=O)C1 308285813 573161490 /nfs/dbraw/zinc/16/14/90/573161490.db2.gz DHGQZCMYQLBZAQ-QMMMGPOBSA-N 0 0 185.223 0.560 10 0 ACAERN O=C([O-])C[C@@H](F)[C@@H]1CCC[NH2+]C1 257954642 573161492 /nfs/dbraw/zinc/16/14/92/573161492.db2.gz WPGFWCTVAKRCTC-RNFRBKRXSA-N 0 0 175.203 0.799 10 0 ACAERN Nc1oncc1C(=O)NC1CC1 258562261 573161508 /nfs/dbraw/zinc/16/15/08/573161508.db2.gz QRZHXXOTWNYKJQ-UHFFFAOYSA-N 0 0 167.168 0.149 10 0 ACAERN OCCc1nc2c(o1)CCC2 259349932 573161513 /nfs/dbraw/zinc/16/15/13/573161513.db2.gz PMOLKDRDXLXFOD-UHFFFAOYSA-N 0 0 153.181 0.698 10 0 ACAERN Cn1cc([C@H](O)[C@H]2CCCOC2)cn1 82678227 573161556 /nfs/dbraw/zinc/16/15/56/573161556.db2.gz XUFZEBUQKNBBJA-WCBMZHEXSA-N 0 0 196.250 0.880 10 0 ACAERN [NH3+][C@@H](CC(=O)[O-])c1cccnc1F 104671536 573161557 /nfs/dbraw/zinc/16/15/57/573161557.db2.gz QXQUFWGOWUVMPW-LURJTMIESA-N 0 0 184.170 0.695 10 0 ACAERN CCOC[C@@H](N)c1ncnn1C(C)C 308507409 573161582 /nfs/dbraw/zinc/16/15/82/573161582.db2.gz ZTFYHOFZMNDZBL-MRVPVSSYSA-N 0 0 198.270 0.895 10 0 ACAERN CC[C@H](C)CN(C)N[C@H](C)C(N)=O 308284853 573161585 /nfs/dbraw/zinc/16/15/85/573161585.db2.gz CVQVGFXIUFQLMV-JGVFFNPUSA-N 0 0 187.287 0.343 10 0 ACAERN CC(=O)[C@@H](N)c1ccc(N)nc1C 104671944 573161603 /nfs/dbraw/zinc/16/16/03/573161603.db2.gz FDONHYHXGGWFCN-SECBINFHSA-N 0 0 179.223 0.561 10 0 ACAERN O=Cc1nncc(C2CC2)n1 258560029 573161860 /nfs/dbraw/zinc/16/18/60/573161860.db2.gz QIXNKIPEHJFQSX-UHFFFAOYSA-N 0 0 149.153 0.562 10 0 ACAERN COC[C@@H](C)[C@H]([NH3+])c1ccn(C)n1 686241014 573164280 /nfs/dbraw/zinc/16/42/80/573164280.db2.gz BLRFIWVRXHGPKJ-APPZFPTMSA-N 0 0 183.255 0.702 10 0 ACAERN O=C1N[C@H](O)c2cc(F)c(F)cc21 115189899 573170348 /nfs/dbraw/zinc/17/03/48/573170348.db2.gz IWELDUGCUOLGSM-SSDOTTSWSA-N 0 0 185.129 0.699 10 0 ACAERN CO[C@H](C)CCN1C[C@H](O)CC1=O 308294832 573183477 /nfs/dbraw/zinc/18/34/77/573183477.db2.gz RYCSRUTXVTZDHY-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN CCOCCC(=O)O[C@H](C)C(C)=O 308293628 573179546 /nfs/dbraw/zinc/17/95/46/573179546.db2.gz GSWGIWVGLKUWLS-MRVPVSSYSA-N 0 0 188.223 0.934 10 0 ACAERN Cn1nccc1NO 104684724 573183035 /nfs/dbraw/zinc/18/30/35/573183035.db2.gz CAJZHHMKWORNRG-UHFFFAOYSA-N 0 0 113.120 0.221 10 0 ACAERN C[N@@H+]1CCCn2cccc2[C@H]1C(=O)[O-] 238306652 573183042 /nfs/dbraw/zinc/18/30/42/573183042.db2.gz OFUJZUUDXLCQMK-VIFPVBQESA-N 0 0 194.234 0.949 10 0 ACAERN C[C@H](ON)C(F)F 259356828 573183052 /nfs/dbraw/zinc/18/30/52/573183052.db2.gz FPHREQBMWYILOU-REOHCLBHSA-N 0 0 111.091 0.530 10 0 ACAERN O=C([O-])c1c[nH]c([C@@H]2CC[NH2+]C2)n1 257960972 573183053 /nfs/dbraw/zinc/18/30/53/573183053.db2.gz XJKUMIDENNRYLY-RXMQYKEDSA-N 0 0 181.195 0.185 10 0 ACAERN C[N@@H+]1CCC[C@@H](/C=C/C(=O)[O-])C1 259355857 573183060 /nfs/dbraw/zinc/18/30/60/573183060.db2.gz PYWNDUUYOYGZBP-ZJELKQJVSA-N 0 0 169.224 0.969 10 0 ACAERN CO[C@@H](C)CCN1C[C@H](O)CC1=O 308294836 573183072 /nfs/dbraw/zinc/18/30/72/573183072.db2.gz RYCSRUTXVTZDHY-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@H](O)C1 689882567 573183123 /nfs/dbraw/zinc/18/31/23/573183123.db2.gz GSWNBSKZNUICBU-DJLDLDEBSA-N 0 0 199.250 0.005 10 0 ACAERN CC[C@@]1(C)C(=O)NC(=O)N1N=O 238305919 573183126 /nfs/dbraw/zinc/18/31/26/573183126.db2.gz WCLKASGNGXPLCP-LURJTMIESA-N 0 0 171.156 0.388 10 0 ACAERN NCC(=O)c1ccc2ccncn12 74308800 573183131 /nfs/dbraw/zinc/18/31/31/573183131.db2.gz CGGXDTXFWJEEHV-UHFFFAOYSA-N 0 0 175.191 0.476 10 0 ACAERN CC[C@@H]1CC[C@H](O)[C@@H](O)C1 115330701 573183132 /nfs/dbraw/zinc/18/31/32/573183132.db2.gz DUPUTQKALWBSNT-CSMHCCOUSA-N 0 0 144.214 0.918 10 0 ACAERN [NH3+][C@H](c1ccncc1)[C@@H]1C[C@H]1C(=O)[O-] 259356543 573183172 /nfs/dbraw/zinc/18/31/72/573183172.db2.gz MDADOPYDVXLKNO-IWSPIJDZSA-N 0 0 192.218 0.802 10 0 ACAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1N 104684024 573183177 /nfs/dbraw/zinc/18/31/77/573183177.db2.gz XTPMCKCZKBCJDM-VIFPVBQESA-N 0 0 194.234 0.532 10 0 ACAERN CC[C@H](O)OC(C)=O 115310828 573183180 /nfs/dbraw/zinc/18/31/80/573183180.db2.gz VEGXEWGKYMMJKP-RXMQYKEDSA-N 0 0 118.132 0.278 10 0 ACAERN CC[C@@H](C)N(OC)C(=O)CC(N)=O 308295322 573183196 /nfs/dbraw/zinc/18/31/96/573183196.db2.gz JTBZBLHZBVEHOD-ZCFIWIBFSA-N 0 0 188.227 0.050 10 0 ACAERN Cc1ccc(C(=O)[O-])c([C@@H](N)C[NH3+])c1 104684008 573183221 /nfs/dbraw/zinc/18/32/21/573183221.db2.gz RRQHOCVQQGGONK-VIFPVBQESA-N 0 0 194.234 0.652 10 0 ACAERN COCCc1nc(C(C)=O)no1 257960617 573183250 /nfs/dbraw/zinc/18/32/50/573183250.db2.gz JGLTVXGAPNXUMS-UHFFFAOYSA-N 0 0 170.168 0.461 10 0 ACAERN CC(C)N(O)CCO 115305275 573183259 /nfs/dbraw/zinc/18/32/59/573183259.db2.gz GHXQDWRIYNGNHB-UHFFFAOYSA-N 0 0 119.164 0.078 10 0 ACAERN COc1cccc2c1C(=O)C(=O)N2C 115316785 573183269 /nfs/dbraw/zinc/18/32/69/573183269.db2.gz LTZHLYKKMPDGTK-UHFFFAOYSA-N 0 0 191.186 0.854 10 0 ACAERN C[C@@H](CO)Cc1cnn(C)c1 82764564 573183285 /nfs/dbraw/zinc/18/32/85/573183285.db2.gz ZYTBEPVMZONBBM-SSDOTTSWSA-N 0 0 154.213 0.591 10 0 ACAERN COc1ccc2nnc(C=O)n2c1 257963841 573183288 /nfs/dbraw/zinc/18/32/88/573183288.db2.gz XRPLWALNFRVEDS-UHFFFAOYSA-N 0 0 177.163 0.550 10 0 ACAERN CCC(=S)NCCO 104693822 573195274 /nfs/dbraw/zinc/19/52/74/573195274.db2.gz ASMUNOVJGAOKSM-UHFFFAOYSA-N 0 0 133.216 0.306 10 0 ACAERN C[C@H]1C[C@@H](O)CCC(=O)N1 104693723 573195311 /nfs/dbraw/zinc/19/53/11/573195311.db2.gz DBLLPWQZBISQOR-WDSKDSINSA-N 0 0 143.186 0.036 10 0 ACAERN Cc1cn2cc[nH]c(=O)c2n1 104695163 573195327 /nfs/dbraw/zinc/19/53/27/573195327.db2.gz UAQWKMOVWDTOSB-UHFFFAOYSA-N 0 0 149.153 0.331 10 0 ACAERN C1=CNCOC1 104693934 573195332 /nfs/dbraw/zinc/19/53/32/573195332.db2.gz 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0 0 168.221 0.488 10 0 ACAERN Cn1cc(C2=NNC(=N)CC2)cn1 82786749 573195531 /nfs/dbraw/zinc/19/55/31/573195531.db2.gz PNKNPCWKCKPRON-UHFFFAOYSA-N 0 0 177.211 0.275 10 0 ACAERN O=C1N=CC=CCO1 104695241 573195543 /nfs/dbraw/zinc/19/55/43/573195543.db2.gz CGTLSAOVHOFNQB-UHFFFAOYSA-N 0 0 111.100 0.754 10 0 ACAERN COc1ccnc2[nH]cnc12 104693564 573195563 /nfs/dbraw/zinc/19/55/63/573195563.db2.gz WWRIJTNGWBOXHA-UHFFFAOYSA-N 0 0 149.153 0.967 10 0 ACAERN OC[C@@H]1CO[C@@H](C[C@H]2CCCO2)O1 259366387 573195619 /nfs/dbraw/zinc/19/56/19/573195619.db2.gz VDSFEOFMNXIEEP-IWSPIJDZSA-N 0 0 188.223 0.289 10 0 ACAERN C[C@@H]1C[C@@H](O)CCC(=O)N1 104693720 573195622 /nfs/dbraw/zinc/19/56/22/573195622.db2.gz DBLLPWQZBISQOR-RITPCOANSA-N 0 0 143.186 0.036 10 0 ACAERN CCC(=O)O[C@H](C(=O)OC)C1CC1 308303394 573195624 /nfs/dbraw/zinc/19/56/24/573195624.db2.gz NEAVRSCMRKJEJN-QMMMGPOBSA-N 0 0 186.207 0.891 10 0 ACAERN C[C@H]1CC(=N)NN=C1c1ccncn1 82786951 573195674 /nfs/dbraw/zinc/19/56/74/573195674.db2.gz 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/nfs/dbraw/zinc/19/59/05/573195905.db2.gz YDYNWJPHXAPOKI-SECBINFHSA-N 0 0 183.207 0.706 10 0 ACAERN Cc1cc2nnc(N)n2nc1Cl 115492833 573195925 /nfs/dbraw/zinc/19/59/25/573195925.db2.gz PPYVRTRZLFBRMU-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN CC(C)(O)CCN1C[C@H]2C[C@H]2C1=O 715629547 573195941 /nfs/dbraw/zinc/19/59/41/573195941.db2.gz VZPMZWKVIUDCTA-HTQZYQBOSA-N 0 0 183.251 0.626 10 0 ACAERN CC(C)(O)CCN1C[C@@H]2C[C@@H]2C1=O 715629568 573195960 /nfs/dbraw/zinc/19/59/60/573195960.db2.gz VZPMZWKVIUDCTA-YUMQZZPRSA-N 0 0 183.251 0.626 10 0 ACAERN CC[C@@H](O)CC(C)(C)O 115454709 573195988 /nfs/dbraw/zinc/19/59/88/573195988.db2.gz XCTVTCALBXLITL-ZCFIWIBFSA-N 0 0 132.203 0.918 10 0 ACAERN CN1CCO[C@H](O)[C@@H]1c1ccco1 238302874 573196038 /nfs/dbraw/zinc/19/60/38/573196038.db2.gz DDYWLXKZIRQXKH-IUCAKERBSA-N 0 0 183.207 0.601 10 0 ACAERN COC(=O)[C@H]1CC[C@H](F)N1 104696124 573196064 /nfs/dbraw/zinc/19/60/64/573196064.db2.gz UKTUINFHQNENMI-RFZPGFLSSA-N 0 0 147.149 0.207 10 0 ACAERN COc1cc(CCO)cc(O)c1OC 257967008 573196067 /nfs/dbraw/zinc/19/60/67/573196067.db2.gz CIBIRHKLEVXQQH-UHFFFAOYSA-N 0 0 198.218 0.944 10 0 ACAERN CCc1nc2c[nH]ccn-2c1=O 238309782 573196072 /nfs/dbraw/zinc/19/60/72/573196072.db2.gz XFOPJJQISMTDPD-UHFFFAOYSA-N 0 0 163.180 0.561 10 0 ACAERN C[C@H]1OCC[C@@H]1NCc1ncn(C)n1 222756397 573196078 /nfs/dbraw/zinc/19/60/78/573196078.db2.gz BMLIXOCEAJLDFY-SFYZADRCSA-N 0 0 196.254 0.082 10 0 ACAERN CC(C)[C@H]1CN(C)C(=O)N1 104695944 573196083 /nfs/dbraw/zinc/19/60/83/573196083.db2.gz YEDAYDNOFMDESS-ZCFIWIBFSA-N 0 0 142.202 0.666 10 0 ACAERN CCCOCNC=O 104694600 573196127 /nfs/dbraw/zinc/19/61/27/573196127.db2.gz KMAWQABZKQDUIB-UHFFFAOYSA-N 0 0 117.148 0.117 10 0 ACAERN C[C@H]1C[C@H](O)CCC(=O)N1 104693717 573196143 /nfs/dbraw/zinc/19/61/43/573196143.db2.gz DBLLPWQZBISQOR-NTSWFWBYSA-N 0 0 143.186 0.036 10 0 ACAERN C[C@H]1C=C(F)C(=O)N1 104694739 573196159 /nfs/dbraw/zinc/19/61/59/573196159.db2.gz VDJUILOYOYKMIA-VKHMYHEASA-N 0 0 115.107 0.358 10 0 ACAERN O=C1NCCSCCN1 104692814 573196172 /nfs/dbraw/zinc/19/61/72/573196172.db2.gz UNLXXYKAJJMZFL-UHFFFAOYSA-N 0 0 146.215 0.032 10 0 ACAERN C[NH2+][C@@H]1COc2sccc2[C@H]1O 74281385 573196174 /nfs/dbraw/zinc/19/61/74/573196174.db2.gz KCPPQGFQJREOTJ-RNFRBKRXSA-N 0 0 185.248 0.762 10 0 ACAERN CCO[P@@](=O)([O-])CC(C)(C)[NH3+] 238309855 573196189 /nfs/dbraw/zinc/19/61/89/573196189.db2.gz ZDDZASNYNJNNIH-UHFFFAOYSA-N 0 0 181.172 0.946 10 0 ACAERN CCOCC(=O)N(CC)C[C@@H](C)O 308304885 573196219 /nfs/dbraw/zinc/19/62/19/573196219.db2.gz NDWMYXZFYVFUSU-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN C1=NCNN=C1 104693931 573196226 /nfs/dbraw/zinc/19/62/26/573196226.db2.gz CCVRDKFBCDVQBY-UHFFFAOYSA-N 0 0 83.094 0.471 10 0 ACAERN CNN1Cc2cccc(F)c2C1=O 238307067 573212484 /nfs/dbraw/zinc/21/24/84/573212484.db2.gz IWLMHNFJPQLEQI-UHFFFAOYSA-N 0 0 180.182 0.916 10 0 ACAERN Cc1nnc(CN(C)C(=O)N(C)C)[nH]1 85956801 573212491 /nfs/dbraw/zinc/21/24/91/573212491.db2.gz YYEKGMQYHURPQV-UHFFFAOYSA-N 0 0 197.242 0.227 10 0 ACAERN C[C@@H]1C[C@H]1CC(=O)OCCC(N)=O 308308848 573212514 /nfs/dbraw/zinc/21/25/14/573212514.db2.gz PWIUHBKUIKQSBX-RQJHMYQMSA-N 0 0 185.223 0.451 10 0 ACAERN O=C(Nc1nc[nH]n1)N1CCCC1 85961155 573212528 /nfs/dbraw/zinc/21/25/28/573212528.db2.gz SWHUAUTWWRZLFU-UHFFFAOYSA-N 0 0 181.199 0.432 10 0 ACAERN CCONC(=O)CCOCC1CC1 308308935 573212529 /nfs/dbraw/zinc/21/25/29/573212529.db2.gz PULMTAPMBXWKSI-UHFFFAOYSA-N 0 0 187.239 0.871 10 0 ACAERN COC1(CN(C)N)CCCC1 258586826 573211627 /nfs/dbraw/zinc/21/16/27/573211627.db2.gz SUJOFIJNUIDWSW-UHFFFAOYSA-N 0 0 158.245 0.751 10 0 ACAERN CC1(C)C[NH2+][C@](C)(C(=O)[O-])C1 115709648 573211631 /nfs/dbraw/zinc/21/16/31/573211631.db2.gz SLSIEFZGSRHRNI-QMMMGPOBSA-N 0 0 157.213 0.849 10 0 ACAERN CC[C@]1(C)OCO[C@@H]1O 238307336 573211641 /nfs/dbraw/zinc/21/16/41/573211641.db2.gz YUIDSYFRUHVJRM-WDSKDSINSA-N 0 0 132.159 0.478 10 0 ACAERN Cc1cnnc(N2CC[C@H](CO)C2)c1 235974060 573211647 /nfs/dbraw/zinc/21/16/47/573211647.db2.gz XKXCOYMKZTZHAO-VIFPVBQESA-N 0 0 193.250 0.604 10 0 ACAERN C=CNCNC=C 104710124 573211654 /nfs/dbraw/zinc/21/16/54/573211654.db2.gz WDNXBMPWMRRNEE-UHFFFAOYSA-N 0 0 98.149 0.410 10 0 ACAERN O=C1N[C@@H]2CC=CC[C@@H]2O1 104717189 573211687 /nfs/dbraw/zinc/21/16/87/573211687.db2.gz RNSQTZOLYLEKKQ-RITPCOANSA-N 0 0 139.154 0.813 10 0 ACAERN Cc1cnnc(NC[C@@H](O)C2CC2)c1 235976480 573211699 /nfs/dbraw/zinc/21/16/99/573211699.db2.gz FWDOEJJSTZDXQU-SECBINFHSA-N 0 0 193.250 0.968 10 0 ACAERN CC[C@@](C)(CO)NC(=O)[C@H]1CCO1 308308521 573211729 /nfs/dbraw/zinc/21/17/29/573211729.db2.gz PPVUAJSTKGLVPE-APPZFPTMSA-N 0 0 187.239 0.053 10 0 ACAERN Cc1nc(C)c(N(C)C)c(N)n1 238306958 573211736 /nfs/dbraw/zinc/21/17/36/573211736.db2.gz GMKDYZIXJVBWOB-UHFFFAOYSA-N 0 0 166.228 0.742 10 0 ACAERN CC[C@](C)(CO)NC(=O)[C@@H]1CCO1 308308523 573211761 /nfs/dbraw/zinc/21/17/61/573211761.db2.gz PPVUAJSTKGLVPE-IONNQARKSA-N 0 0 187.239 0.053 10 0 ACAERN Cc1nc(CN(C)C)c[nH]1 104709747 573211766 /nfs/dbraw/zinc/21/17/66/573211766.db2.gz IZIRYHOAJOKFOY-UHFFFAOYSA-N 0 0 139.202 0.780 10 0 ACAERN C[C@@H]([C@@H](C)O)N1CCCC(=O)N1C 257971948 573211807 /nfs/dbraw/zinc/21/18/07/573211807.db2.gz YRNPRIIFWKATQR-JGVFFNPUSA-N 0 0 186.255 0.225 10 0 ACAERN C[C@H](O[C@H]1CCC[C@@H]([NH3+])C1)C(=O)[O-] 235537931 573211872 /nfs/dbraw/zinc/21/18/72/573211872.db2.gz UHCKFIDPKDTLCU-RNJXMRFFSA-N 0 0 187.239 0.746 10 0 ACAERN CNC(=O)[C@@H]1CCCC[C@H]1NC(C)=O 238313700 573211873 /nfs/dbraw/zinc/21/18/73/573211873.db2.gz RRDQKZJLIZPCOM-RKDXNWHRSA-N 0 0 198.266 0.427 10 0 ACAERN COc1nc(N)nc2c1COCC2 257972001 573211896 /nfs/dbraw/zinc/21/18/96/573211896.db2.gz YSGQYUCCIVTHGJ-UHFFFAOYSA-N 0 0 181.195 0.140 10 0 ACAERN CN1CCc2ccc(C=O)nc21 238313746 573211897 /nfs/dbraw/zinc/21/18/97/573211897.db2.gz ZUJICJDBVLEKPS-UHFFFAOYSA-N 0 0 162.192 0.886 10 0 ACAERN C[C@H](NC(=O)C(F)F)[C@@H]1CCCO1 235524347 573211928 /nfs/dbraw/zinc/21/19/28/573211928.db2.gz FFCNZXXYIQCPPX-WDSKDSINSA-N 0 0 193.193 0.935 10 0 ACAERN C/C=C\C(=O)NC[C@H](CO)C1CC1 308309141 573211957 /nfs/dbraw/zinc/21/19/57/573211957.db2.gz QBITXNBAZUVGTF-PKRMOACSSA-N 0 0 183.251 0.697 10 0 ACAERN Cc1nc(CC2=NCC(=O)N2)cs1 235965764 573211985 /nfs/dbraw/zinc/21/19/85/573211985.db2.gz XXFHXOKJEVHOOR-UHFFFAOYSA-N 0 0 195.247 0.522 10 0 ACAERN Cn1nc(C(C)(C)CO)cc1N 115680361 573211996 /nfs/dbraw/zinc/21/19/96/573211996.db2.gz FGYGDRCWRRJIPR-UHFFFAOYSA-N 0 0 169.228 0.272 10 0 ACAERN C[C@@]12CC[C@@H]1NC(=O)N2 104717201 573212029 /nfs/dbraw/zinc/21/20/29/573212029.db2.gz WSKDVPLAZANWDP-UJURSFKZSA-N 0 0 126.159 0.220 10 0 ACAERN O=C1C[C@]2(CO)CCC[C@@H]2N1 258587087 573212035 /nfs/dbraw/zinc/21/20/35/573212035.db2.gz SWGIDVDXZDJHIZ-XPUUQOCRSA-N 0 0 155.197 0.038 10 0 ACAERN Cc1noc(N[C@H]2CCC(=O)NC2)n1 235967959 573212051 /nfs/dbraw/zinc/21/20/51/573212051.db2.gz XWMOCWWFGSURJO-LURJTMIESA-N 0 0 196.210 0.069 10 0 ACAERN CNC(C)(F)F 104710059 573212091 /nfs/dbraw/zinc/21/20/91/573212091.db2.gz OUWWMRKWTNVJRC-UHFFFAOYSA-N 0 0 95.092 0.819 10 0 ACAERN CSC1=NC(=O)NC1 104713576 573212119 /nfs/dbraw/zinc/21/21/19/573212119.db2.gz AHACBDHGKIIUNK-UHFFFAOYSA-N 0 0 130.172 0.471 10 0 ACAERN c1ccc(C2=NOCN2)cc1 104709749 573212133 /nfs/dbraw/zinc/21/21/33/573212133.db2.gz SVUVETHJHQSBEE-UHFFFAOYSA-N 0 0 148.165 0.926 10 0 ACAERN CC1=C[C@@H](C)CNC1=O 104710617 573212138 /nfs/dbraw/zinc/21/21/38/573212138.db2.gz NJQBPZUTHCXHRP-RXMQYKEDSA-N 0 0 125.171 0.699 10 0 ACAERN C=C[N@H+]1CCC[C@@H]1C(=O)[O-] 104714120 573212163 /nfs/dbraw/zinc/21/21/63/573212163.db2.gz XOTIFFOSEYHBBR-ZCFIWIBFSA-N 0 0 141.170 0.679 10 0 ACAERN CC[C@H]1CCOc2nc(N)nn21 238306906 573212169 /nfs/dbraw/zinc/21/21/69/573212169.db2.gz IJNNQCJIXNETQB-YFKPBYRVSA-N 0 0 168.200 0.594 10 0 ACAERN Cc1nccc(-c2nc(O)c[nH]2)n1 235976995 573212188 /nfs/dbraw/zinc/21/21/88/573212188.db2.gz GXFOPBFKKQQAPJ-UHFFFAOYSA-N 0 0 176.179 0.881 10 0 ACAERN C=COCCC(=O)NC 104710538 573212191 /nfs/dbraw/zinc/21/21/91/573212191.db2.gz HPJTWJLSZNBUCT-UHFFFAOYSA-N 0 0 129.159 0.283 10 0 ACAERN CCOC[C@@H](C)NC(=O)[C@H]1CCO1 308309250 573212194 /nfs/dbraw/zinc/21/21/94/573212194.db2.gz QCHQJDQNRDTHGR-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN COC(=O)CN(CCO)C(C)(C)C 308309197 573212201 /nfs/dbraw/zinc/21/22/01/573212201.db2.gz QAWAAOQYLNVOBY-UHFFFAOYSA-N 0 0 189.255 0.252 10 0 ACAERN O=C1C[C@@]2(CO)CCC[C@@H]2N1 258587075 573212203 /nfs/dbraw/zinc/21/22/03/573212203.db2.gz SWGIDVDXZDJHIZ-POYBYMJQSA-N 0 0 155.197 0.038 10 0 ACAERN CC(=O)N[C@H]1CCCc2nccnc21 115701791 573212214 /nfs/dbraw/zinc/21/22/14/573212214.db2.gz KLSVTSWCLGPUKQ-VIFPVBQESA-N 0 0 191.234 0.990 10 0 ACAERN Oc1ccc[nH]c1=S 104711712 573212219 /nfs/dbraw/zinc/21/22/19/573212219.db2.gz OADIRIRSFFDQAI-UHFFFAOYSA-N 0 0 127.168 0.390 10 0 ACAERN O=C1C[NH2+]C[C@@H]1C[C@H]1CCCC[C@H]1O 714652054 573212234 /nfs/dbraw/zinc/21/22/34/573212234.db2.gz AWVUZNJPYQATCO-KXUCPTDWSA-N 0 0 197.278 0.716 10 0 ACAERN C=CC(=O)N[C@H](O)CC 104710764 573212245 /nfs/dbraw/zinc/21/22/45/573212245.db2.gz AADPGYDUTSGSMI-ZCFIWIBFSA-N 0 0 129.159 0.017 10 0 ACAERN Cn1nc(CO)c2c1NCCC2 257971328 573212277 /nfs/dbraw/zinc/21/22/77/573212277.db2.gz IGDTTZBONQUSGF-UHFFFAOYSA-N 0 0 167.212 0.271 10 0 ACAERN CC(=O)N[C@H]1CC[C@H]2C[C@H]21 104711692 573212281 /nfs/dbraw/zinc/21/22/81/573212281.db2.gz DSLSJOQGKAOAJH-RNJXMRFFSA-N 0 0 139.198 0.921 10 0 ACAERN CC(=O)N1C2CCC1(CO)CC2 642878203 573212319 /nfs/dbraw/zinc/21/23/19/573212319.db2.gz BFYKEQYWQIQHBN-UHFFFAOYSA-N 0 0 169.224 0.522 10 0 ACAERN O=C1C[NH2+]C[C@@H]1C[C@@H]1CCCC[C@@H]1O 714652051 573212323 /nfs/dbraw/zinc/21/23/23/573212323.db2.gz AWVUZNJPYQATCO-GUBZILKMSA-N 0 0 197.278 0.716 10 0 ACAERN O=C1CC(c2ccc[nH]2)=NN1 104710796 573212326 /nfs/dbraw/zinc/21/23/26/573212326.db2.gz UUYYATWPJITSRC-UHFFFAOYSA-N 0 0 149.153 0.239 10 0 ACAERN OC[C@@H]1CO[C@@H](C2CCCC2)O1 259372971 573212337 /nfs/dbraw/zinc/21/23/37/573212337.db2.gz VODMRHVKWBBYHH-RKDXNWHRSA-N 0 0 172.224 0.910 10 0 ACAERN C/C=C(\C)C[NH2+]CC(=O)[O-] 104710772 573212340 /nfs/dbraw/zinc/21/23/40/573212340.db2.gz YUVKKQBQRIQLFY-ZZXKWVIFSA-N 0 0 143.186 0.627 10 0 ACAERN CC1(OCC(=O)[O-])CC[NH2+]CC1 257971347 573212343 /nfs/dbraw/zinc/21/23/43/573212343.db2.gz IGLVKTGSVASZNR-UHFFFAOYSA-N 0 0 173.212 0.230 10 0 ACAERN O=C([O-])[C@]1([C@@H]2CCCCO2)CCC[NH2+]1 257972616 573212349 /nfs/dbraw/zinc/21/23/49/573212349.db2.gz DMQWKOOANANVJM-WCBMZHEXSA-N 0 0 199.250 0.762 10 0 ACAERN Cc1cn2[nH]c(=O)c(N)c2s1 257972667 573212358 /nfs/dbraw/zinc/21/23/58/573212358.db2.gz IMSJVEXVPQFFQD-UHFFFAOYSA-N 0 0 169.209 0.580 10 0 ACAERN C[C@H](O[C@@H]1CCC[C@@H]([NH3+])C1)C(=O)[O-] 235535558 573212367 /nfs/dbraw/zinc/21/23/67/573212367.db2.gz UHCKFIDPKDTLCU-XLPZGREQSA-N 0 0 187.239 0.746 10 0 ACAERN CC(C)n1cc(C[NH3+])nc1C(=O)[O-] 257971674 573212399 /nfs/dbraw/zinc/21/23/99/573212399.db2.gz ADEMKBHONFOEHI-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN Nc1scnc1CO 257971284 573212407 /nfs/dbraw/zinc/21/24/07/573212407.db2.gz VUJZEJGLVGYHCD-UHFFFAOYSA-N 0 0 130.172 0.218 10 0 ACAERN CCOC[C@H](C)NC(=O)[C@H]1CCO1 308309251 573212436 /nfs/dbraw/zinc/21/24/36/573212436.db2.gz QCHQJDQNRDTHGR-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN C/C=C\C(=O)N(C)Cc1cc[nH]n1 308316273 573215595 /nfs/dbraw/zinc/21/55/95/573215595.db2.gz VQJCPMABCMPCQK-ARJAWSKDSA-N 0 0 179.223 0.944 10 0 ACAERN C[C@H]1CSC=CNC1=O 104717280 573215615 /nfs/dbraw/zinc/21/56/15/573215615.db2.gz HUKKMMWOZXABLZ-YFKPBYRVSA-N 0 0 143.211 0.957 10 0 ACAERN Cc1csc(CC2=NCC(=O)N2)n1 235971626 573215627 /nfs/dbraw/zinc/21/56/27/573215627.db2.gz BGEGGYCURMKPRH-UHFFFAOYSA-N 0 0 195.247 0.522 10 0 ACAERN CNOCCOC(C)C 257973195 573214878 /nfs/dbraw/zinc/21/48/78/573214878.db2.gz OBVAJPNKGCFCER-UHFFFAOYSA-N 0 0 133.191 0.562 10 0 ACAERN CONCc1cccc([C@@H](O)CO)c1 257972941 573214885 /nfs/dbraw/zinc/21/48/85/573214885.db2.gz DCAIBHQTTITPDV-JTQLQIEISA-N 0 0 197.234 0.363 10 0 ACAERN O=C(Nc1ncc[nH]1)N1CCCCC1 85962505 573214891 /nfs/dbraw/zinc/21/48/91/573214891.db2.gz NRWVQHRNBFHQSM-UHFFFAOYSA-N 0 0 194.238 0.849 10 0 ACAERN NC(=S)CNC(=O)N1CCCC1 85960796 573214909 /nfs/dbraw/zinc/21/49/09/573214909.db2.gz PNFPIMZADHPTKY-UHFFFAOYSA-N 0 0 187.268 0.078 10 0 ACAERN CS(=O)(=O)[C@@H]1CCC(=O)C1 82819907 573214915 /nfs/dbraw/zinc/21/49/15/573214915.db2.gz BZTANLMBSJZGFK-ZCFIWIBFSA-N 0 0 162.210 0.153 10 0 ACAERN Cc1cnnc(N2CCC[C@H]2CO)c1 235973313 573214940 /nfs/dbraw/zinc/21/49/40/573214940.db2.gz YSYVKOWLYYBOQA-VIFPVBQESA-N 0 0 193.250 0.746 10 0 ACAERN C/C=C\C(=O)N(C)c1ccnn1C 308316436 573214942 /nfs/dbraw/zinc/21/49/42/573214942.db2.gz VTPWXQLKBHXKNN-PLNGDYQASA-N 0 0 179.223 0.959 10 0 ACAERN Cc1noc(NC[C@@H]2CCC[C@@H]2O)n1 235964943 573214959 /nfs/dbraw/zinc/21/49/59/573214959.db2.gz BXBCYIHDKAUGSC-YUMQZZPRSA-N 0 0 197.238 0.951 10 0 ACAERN Cc1noc(NC[C@@H]2CCC(=O)N2)n1 235964816 573214970 /nfs/dbraw/zinc/21/49/70/573214970.db2.gz PYNOLTLEERUZKO-LURJTMIESA-N 0 0 196.210 0.069 10 0 ACAERN CCn1nc(CCO)nc1C 238307200 573214973 /nfs/dbraw/zinc/21/49/73/573214973.db2.gz SQQMBQMYFXXTRL-UHFFFAOYSA-N 0 0 155.201 0.141 10 0 ACAERN O=c1ncccn1Cc1nccs1 123843756 573214980 /nfs/dbraw/zinc/21/49/80/573214980.db2.gz BNNPYWVFFSTNCC-UHFFFAOYSA-N 0 0 193.231 0.748 10 0 ACAERN Cc1noc(NC[C@@H]2COCCO2)n1 235965015 573214995 /nfs/dbraw/zinc/21/49/95/573214995.db2.gz UCRGSXYDPIEMKI-SSDOTTSWSA-N 0 0 199.210 0.205 10 0 ACAERN Nc1ccc2c(c1)[C@@H]1NC(=O)O[C@@H]1C2 115769033 573215010 /nfs/dbraw/zinc/21/50/10/573215010.db2.gz BIEVVIGHPZGULZ-BDAKNGLRSA-N 0 0 190.202 0.974 10 0 ACAERN CC(C)(C)NC(=O)c1cnoc1N 257973260 573215026 /nfs/dbraw/zinc/21/50/26/573215026.db2.gz YWOJEINRMLPQHC-UHFFFAOYSA-N 0 0 183.211 0.785 10 0 ACAERN Cc1noc(NC[C@H]2COCCO2)n1 235965308 573215038 /nfs/dbraw/zinc/21/50/38/573215038.db2.gz UCRGSXYDPIEMKI-ZETCQYMHSA-N 0 0 199.210 0.205 10 0 ACAERN CC[C@]1(C)OC(=O)N[C@]1(C)C(N)=O 238306973 573215089 /nfs/dbraw/zinc/21/50/89/573215089.db2.gz RIDRNCFZGSYVGK-JGVFFNPUSA-N 0 0 186.211 0.139 10 0 ACAERN CCON(C)C(=O)C1(O)CCCC1 308316308 573215092 /nfs/dbraw/zinc/21/50/92/573215092.db2.gz XAIDEVJDUAQEBZ-UHFFFAOYSA-N 0 0 187.239 0.701 10 0 ACAERN Cc1nc(N)nc(C)c1N(C)C 238306978 573215102 /nfs/dbraw/zinc/21/51/02/573215102.db2.gz FLQHTBXKWFVFSL-UHFFFAOYSA-N 0 0 166.228 0.742 10 0 ACAERN Nc1cccc([C@@H]2CNC(=O)N2)c1 257973127 573215104 /nfs/dbraw/zinc/21/51/04/573215104.db2.gz YVAAJPDRQCAPMV-QMMMGPOBSA-N 0 0 177.207 0.623 10 0 ACAERN Cc1cc(CC(=O)[C@H](C)O)n(C)n1 235541846 573215120 /nfs/dbraw/zinc/21/51/20/573215120.db2.gz XXOWPZOTBIDREB-ZETCQYMHSA-N 0 0 182.223 0.221 10 0 ACAERN CC[C@H](O)[C@H](CO)COC 238313866 573215144 /nfs/dbraw/zinc/21/51/44/573215144.db2.gz PGIXSOYFCYWGSZ-RQJHMYQMSA-N 0 0 148.202 0.012 10 0 ACAERN CC(C)CNC(=O)CC(=O)NC1CC1 243080743 573215165 /nfs/dbraw/zinc/21/51/65/573215165.db2.gz IQPKCBNMZQZHGI-UHFFFAOYSA-N 0 0 198.266 0.427 10 0 ACAERN C[C@H]1CCCN(C(=O)N2CC(O)C2)C1 85967815 573215169 /nfs/dbraw/zinc/21/51/69/573215169.db2.gz RJACQTPSBTUIGS-QMMMGPOBSA-N 0 0 198.266 0.515 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)N(C)C 85956571 573215187 /nfs/dbraw/zinc/21/51/87/573215187.db2.gz WPLKQAVNEUEJSR-RXMQYKEDSA-N 0 0 158.201 0.235 10 0 ACAERN Cc1cc(=O)c(O)c(C(=O)N(C)C)[nH]1 238313698 573215208 /nfs/dbraw/zinc/21/52/08/573215208.db2.gz VDALGASBQUQQLS-UHFFFAOYSA-N 0 0 196.206 0.091 10 0 ACAERN CCCC1(O)CN(C(=O)N(C)C)C1 85956730 573215251 /nfs/dbraw/zinc/21/52/51/573215251.db2.gz YAELANUDGMHCPZ-UHFFFAOYSA-N 0 0 186.255 0.515 10 0 ACAERN Cc1noc(NC[C@H]2CCC[C@H]2O)n1 235965266 573215254 /nfs/dbraw/zinc/21/52/54/573215254.db2.gz BXBCYIHDKAUGSC-HTQZYQBOSA-N 0 0 197.238 0.951 10 0 ACAERN CCN(CC)C(=O)Nc1nc[nH]n1 85959313 573215268 /nfs/dbraw/zinc/21/52/68/573215268.db2.gz FQCIMIRRSXSURI-UHFFFAOYSA-N 0 0 183.215 0.678 10 0 ACAERN C[C@@H](C[NH3+])Oc1ncccc1C(=O)[O-] 259378575 573215270 /nfs/dbraw/zinc/21/52/70/573215270.db2.gz HCNUYIXWVJAVCN-LURJTMIESA-N 0 0 196.206 0.506 10 0 ACAERN CCC1([C@@H]2NC(=N)NC2=O)CCC1 686127767 573215283 /nfs/dbraw/zinc/21/52/83/573215283.db2.gz GRTPXVKIYGLQHU-ZCFIWIBFSA-N 0 0 181.239 0.589 10 0 ACAERN CC(C)Oc1ncnc2c1CNC2 257974551 573215292 /nfs/dbraw/zinc/21/52/92/573215292.db2.gz YXGBSGYJHSAWED-UHFFFAOYSA-N 0 0 179.223 0.867 10 0 ACAERN O=C(NC1CC(O)C1)N1CCCCC1 85962473 573215296 /nfs/dbraw/zinc/21/52/96/573215296.db2.gz ULNFEQHXZXOYJC-UHFFFAOYSA-N 0 0 198.266 0.705 10 0 ACAERN O=[S@@](CCO)c1ccc(F)cc1 82818189 573215298 /nfs/dbraw/zinc/21/52/98/573215298.db2.gz FVQQHCOCNOJEHA-GFCCVEGCSA-N 0 0 188.223 0.926 10 0 ACAERN Cc1csc(CC(=O)[C@H](C)O)n1 235542928 573215315 /nfs/dbraw/zinc/21/53/15/573215315.db2.gz MVPUTRXRTDBKMA-LURJTMIESA-N 0 0 185.248 0.944 10 0 ACAERN COCC(=O)[C@@H](OC)C1CC1 132104273 573215317 /nfs/dbraw/zinc/21/53/17/573215317.db2.gz OKQFGONOSQYNQF-QMMMGPOBSA-N 0 0 158.197 0.627 10 0 ACAERN O=C(N1CCCCCC1)N1CC(O)C1 85964074 573215366 /nfs/dbraw/zinc/21/53/66/573215366.db2.gz QKGUHACIUPTDPJ-UHFFFAOYSA-N 0 0 198.266 0.659 10 0 ACAERN O=C(NC1CC(O)C1)N1CCCC1 85961109 573215382 /nfs/dbraw/zinc/21/53/82/573215382.db2.gz YVXPJWQEUFRQBP-UHFFFAOYSA-N 0 0 184.239 0.315 10 0 ACAERN Cc1noc(NC[C@H]2CCC(=O)N2)n1 235965127 573215402 /nfs/dbraw/zinc/21/54/02/573215402.db2.gz PYNOLTLEERUZKO-ZCFIWIBFSA-N 0 0 196.210 0.069 10 0 ACAERN O=[S@](CCO)c1ccccc1F 82817979 573215406 /nfs/dbraw/zinc/21/54/06/573215406.db2.gz SFQOTZZVXFTUTN-LBPRGKRZSA-N 0 0 188.223 0.926 10 0 ACAERN C[S@@](=O)[C@@H]1CCC(=O)C1 82821660 573215414 /nfs/dbraw/zinc/21/54/14/573215414.db2.gz XQLVTIWITHMVSA-MUWHJKNJSA-N 0 0 146.211 0.487 10 0 ACAERN CN(C)C(=O)N1CCCC[C@H]1CO 85956635 573215421 /nfs/dbraw/zinc/21/54/21/573215421.db2.gz UVRLBBMNZYAEED-QMMMGPOBSA-N 0 0 186.255 0.515 10 0 ACAERN CCN(C)C(=O)NC[C@H](O)C1CC1 85967831 573215442 /nfs/dbraw/zinc/21/54/42/573215442.db2.gz KSWJBWRUBURGDQ-QMMMGPOBSA-N 0 0 186.255 0.419 10 0 ACAERN CC[S@@](=O)[C@H]1CCC(=O)C1 82821602 573215465 /nfs/dbraw/zinc/21/54/65/573215465.db2.gz HGZGROSNAPDYNF-XVKPBYJWSA-N 0 0 160.238 0.877 10 0 ACAERN Cc1n[nH]c(C(=O)NCC2(C)CC2)n1 235966785 573215469 /nfs/dbraw/zinc/21/54/69/573215469.db2.gz QJIDXCRRPYAHKE-UHFFFAOYSA-N 0 0 194.238 0.643 10 0 ACAERN CN[C@H](C(C)=O)c1ccncc1 259378465 573215483 /nfs/dbraw/zinc/21/54/83/573215483.db2.gz LUZCHKPYGKLARH-SECBINFHSA-N 0 0 164.208 0.931 10 0 ACAERN CCN(C)C(=O)NC1CC(O)C1 85968271 573215501 /nfs/dbraw/zinc/21/55/01/573215501.db2.gz KTUPKAQARBYZEX-UHFFFAOYSA-N 0 0 172.228 0.171 10 0 ACAERN Cc1nnc(NC(=O)n2ccnc2)o1 235971714 573215506 /nfs/dbraw/zinc/21/55/06/573215506.db2.gz PMLKVFWRDLMJSN-UHFFFAOYSA-N 0 0 193.166 0.655 10 0 ACAERN CCC[N@@H+]1C2CC(C2)[C@@H]1C(=O)[O-] 258586856 573215528 /nfs/dbraw/zinc/21/55/28/573215528.db2.gz SUMBXFAWURYEIG-KAVNDROISA-N 0 0 169.224 0.944 10 0 ACAERN CCOCC[C@@H](O)Cn1cnnc1 308316347 573217390 /nfs/dbraw/zinc/21/73/90/573217390.db2.gz XCRDZTIHIJWTRN-MRVPVSSYSA-N 0 0 185.227 0.066 10 0 ACAERN C[C@H]1C[C@H](Nc2ccn(C)n2)CO1 401830223 573217401 /nfs/dbraw/zinc/21/74/01/573217401.db2.gz IBDUTHGDMDKGRE-YUMQZZPRSA-N 0 0 181.239 1.009 10 0 ACAERN CCc1nc2n(c1C=O)CCN[C@H]2C 238308061 573217412 /nfs/dbraw/zinc/21/74/12/573217412.db2.gz UQFZSMVQCQJBNL-ZETCQYMHSA-N 0 0 193.250 0.922 10 0 ACAERN C[C@@H]1C=CCOC(=O)N1 104717308 573217422 /nfs/dbraw/zinc/21/74/22/573217422.db2.gz IANXCJNVOGQWSX-RXMQYKEDSA-N 0 0 127.143 0.671 10 0 ACAERN O=C([O-])c1ncc(C[NH+]2CCCC2)o1 257974150 573217468 /nfs/dbraw/zinc/21/74/68/573217468.db2.gz AGNNLYYNSNWCQK-UHFFFAOYSA-N 0 0 196.206 0.969 10 0 ACAERN CC1=C[N@@H+](C)[C@H](C(=O)[O-])C1 104717333 573216758 /nfs/dbraw/zinc/21/67/58/573216758.db2.gz GACRLYMKXUTBJO-LURJTMIESA-N 0 0 141.170 0.679 10 0 ACAERN Cc1noc(NCc2c[nH]nc2N)n1 235965634 573216770 /nfs/dbraw/zinc/21/67/70/573216770.db2.gz BJSOEKMJCBAPGH-UHFFFAOYSA-N 0 0 194.198 0.295 10 0 ACAERN CCS(=O)(=O)[C@H]1CCC(=O)C1 82821475 573216800 /nfs/dbraw/zinc/21/68/00/573216800.db2.gz PDZJWKJYAJXAHM-ZETCQYMHSA-N 0 0 176.237 0.543 10 0 ACAERN NOCC1(CO)CCCC1 258586803 573216834 /nfs/dbraw/zinc/21/68/34/573216834.db2.gz SUDNZPQBTKVARF-UHFFFAOYSA-N 0 0 145.202 0.429 10 0 ACAERN NC(=O)Nc1ccccc1CCO 257974522 573216845 /nfs/dbraw/zinc/21/68/45/573216845.db2.gz IVJMFQUFWRKJKE-UHFFFAOYSA-N 0 0 180.207 0.712 10 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/nfs/dbraw/zinc/21/70/41/573217041.db2.gz PPDLWDPYUMJQCU-PLSQTASKSA-N 0 0 197.065 0.769 10 0 ACAERN CCON(C)C(=O)C1=COCCO1 308316303 573217054 /nfs/dbraw/zinc/21/70/54/573217054.db2.gz WZUCPYSFYVBXOO-UHFFFAOYSA-N 0 0 187.195 0.285 10 0 ACAERN CONCc1cccc([C@H](O)CO)c1 257972943 573217059 /nfs/dbraw/zinc/21/70/59/573217059.db2.gz DCAIBHQTTITPDV-SNVBAGLBSA-N 0 0 197.234 0.363 10 0 ACAERN C[C@H]1NCC(C)(C)OC1=O 104723166 573217072 /nfs/dbraw/zinc/21/70/72/573217072.db2.gz VNUSCLCUUIXKGF-RXMQYKEDSA-N 0 0 143.186 0.300 10 0 ACAERN CO[C@H]1N=CNC1(C)C 104717227 573217079 /nfs/dbraw/zinc/21/70/79/573217079.db2.gz VEMJOMPJRIGMOO-RXMQYKEDSA-N 0 0 128.175 0.369 10 0 ACAERN CC[C@]1(C)O[C@](C)(C(C)=O)NC1=O 238307817 573217081 /nfs/dbraw/zinc/21/70/81/573217081.db2.gz TUSSFXFTWBHEAI-DTWKUNHWSA-N 0 0 185.223 0.607 10 0 ACAERN CCCC(=O)NCOC 104727232 573217096 /nfs/dbraw/zinc/21/70/96/573217096.db2.gz CXJFXCQKSZTGSM-UHFFFAOYSA-N 0 0 131.175 0.507 10 0 ACAERN CN(C)c1cc(=S)c1=O 238307782 573217169 /nfs/dbraw/zinc/21/71/69/573217169.db2.gz AHZIAHWHCMEVLK-UHFFFAOYSA-N 0 0 141.195 0.718 10 0 ACAERN CN1CC(=O)Nc2c(CO)cccc21 259380481 573217209 /nfs/dbraw/zinc/21/72/09/573217209.db2.gz WDMVKQVAQBGUII-UHFFFAOYSA-N 0 0 192.218 0.567 10 0 ACAERN CC(C)N1C(=O)C[C@@H](CCO)C1=O 257974587 573217228 /nfs/dbraw/zinc/21/72/28/573217228.db2.gz YXYGYIUQUSFXPF-SSDOTTSWSA-N 0 0 185.223 0.152 10 0 ACAERN CCOC(Cl)(Cl)C(N)=O 238308919 573217233 /nfs/dbraw/zinc/21/72/33/573217233.db2.gz PWFAJODVWPEIJX-UHFFFAOYSA-N 0 0 172.011 0.640 10 0 ACAERN CC[C@@H](O)C(=O)OCc1ccon1 308316403 573217234 /nfs/dbraw/zinc/21/72/34/573217234.db2.gz VRPXGUDDYABYNQ-SSDOTTSWSA-N 0 0 185.179 0.489 10 0 ACAERN C[C@H](CO)[C@@H]1CC[C@@](C)([C@@H]2CO2)O1 85996939 573217269 /nfs/dbraw/zinc/21/72/69/573217269.db2.gz XZDUDSXRVQCEKT-KATARQTJSA-N 0 0 186.251 0.951 10 0 ACAERN C/C=C/C(=O)N(C)Cc1cc[nH]n1 308316274 573217299 /nfs/dbraw/zinc/21/72/99/573217299.db2.gz VQJCPMABCMPCQK-ONEGZZNKSA-N 0 0 179.223 0.944 10 0 ACAERN CN1CC[C@H](CCCCO)O1 238308712 573217305 /nfs/dbraw/zinc/21/73/05/573217305.db2.gz HVPNCIUZXXPGLA-QMMMGPOBSA-N 0 0 159.229 0.785 10 0 ACAERN NC(=O)[C@@H]1O[C@H]1C(=O)c1ccccc1 197209239 573217330 /nfs/dbraw/zinc/21/73/30/573217330.db2.gz QEXFYQKPZMEVPJ-DTWKUNHWSA-N 0 0 191.186 0.122 10 0 ACAERN C[C@H]1C[C@H](C)CC(O)(C(N)=O)C1 82831958 573217356 /nfs/dbraw/zinc/21/73/56/573217356.db2.gz ZGICSTJBVZAKAP-BQBZGAKWSA-N 0 0 171.240 0.659 10 0 ACAERN O=C1OCC[C@H]1NCCC1(O)CCC1 308519304 573223210 /nfs/dbraw/zinc/22/32/10/573223210.db2.gz QOJRZOGNSUDOFA-MRVPVSSYSA-N 0 0 199.250 0.197 10 0 ACAERN COC(=O)[C@@H]1C[C@H]([C@@H]2CCOC2)C[NH2+]1 258239797 573223224 /nfs/dbraw/zinc/22/32/24/573223224.db2.gz PYXLAERLJJMATF-VGMNWLOBSA-N 0 0 199.250 0.174 10 0 ACAERN CNC(=O)C(C)(C)SCCO 238320810 573223240 /nfs/dbraw/zinc/22/32/40/573223240.db2.gz DHVGWYNOHLSHHI-UHFFFAOYSA-N 0 0 177.269 0.237 10 0 ACAERN CC(=O)[C@@H]1CC(C)=NN(C)C1 238320942 573223253 /nfs/dbraw/zinc/22/32/53/573223253.db2.gz SLQAZFFWWBCLNA-MRVPVSSYSA-N 0 0 154.213 0.903 10 0 ACAERN C[C@H]1[C@@H](C)SCCN1C=O 123875305 573223270 /nfs/dbraw/zinc/22/32/70/573223270.db2.gz MNBQDDYTJUQZDE-NKWVEPMBSA-N 0 0 159.254 0.969 10 0 ACAERN Cc1c(CNO)cnn1C 82838334 573223292 /nfs/dbraw/zinc/22/32/92/573223292.db2.gz YUQUDWHWTXIGPP-UHFFFAOYSA-N 0 0 141.174 0.207 10 0 ACAERN CC=CCNc1nc[nH]n1 104728818 573223300 /nfs/dbraw/zinc/22/33/00/573223300.db2.gz OQIGLPXEOJKJCT-NSCUHMNNSA-N 0 0 138.174 0.793 10 0 ACAERN CNNC1=CC(=S)NC(C)(C)C1 238309253 573223301 /nfs/dbraw/zinc/22/33/01/573223301.db2.gz VJFKXHBDXNCVRD-UHFFFAOYSA-N 0 0 185.296 0.694 10 0 ACAERN OCc1coc(N2CC[C@@H](F)C2)n1 689935069 573222430 /nfs/dbraw/zinc/22/24/30/573222430.db2.gz FHVUGVAXSZONFF-ZCFIWIBFSA-N 0 0 186.186 0.715 10 0 ACAERN CC[C@H](C)[C@@H](C)NN[C@H](C)C(N)=O 308318361 573222448 /nfs/dbraw/zinc/22/24/48/573222448.db2.gz XBRXAAWKKFGVDG-XLPZGREQSA-N 0 0 187.287 0.389 10 0 ACAERN COC(=O)N[C@H]1CCCCN1N=O 238320939 573222528 /nfs/dbraw/zinc/22/25/28/573222528.db2.gz DBMNESMUBIGHNR-ZCFIWIBFSA-N 0 0 187.199 0.836 10 0 ACAERN CNNCc1ccc(NC(N)=O)cc1 238309429 573222564 /nfs/dbraw/zinc/22/25/64/573222564.db2.gz NQNPUWQJZOGPFM-UHFFFAOYSA-N 0 0 194.238 0.401 10 0 ACAERN CO[C@H](NC(C)=O)C(C)C 104728857 573222580 /nfs/dbraw/zinc/22/25/80/573222580.db2.gz UFGYBEMXVOMLCI-ZETCQYMHSA-N 0 0 145.202 0.751 10 0 ACAERN CC(C)(C)OCCn1cnnc1CO 308519260 573222596 /nfs/dbraw/zinc/22/25/96/573222596.db2.gz QMMPRWKJPCDXIG-UHFFFAOYSA-N 0 0 199.254 0.586 10 0 ACAERN COC(=O)CC(=S)OC 238320950 573222624 /nfs/dbraw/zinc/22/26/24/573222624.db2.gz PSCGQSQXDQMWMQ-UHFFFAOYSA-N 0 0 148.183 0.523 10 0 ACAERN Cc1cccc(N(C)C(CO)CO)c1 258593286 573222632 /nfs/dbraw/zinc/22/26/32/573222632.db2.gz AKIRTXRRKMCHNL-UHFFFAOYSA-N 0 0 195.262 0.784 10 0 ACAERN [NH3+]CCC(=O)c1cc([O-])ccc1C=O 257975032 573222642 /nfs/dbraw/zinc/22/26/42/573222642.db2.gz DFYRTKKAENCBRW-UHFFFAOYSA-N 0 0 193.202 0.736 10 0 ACAERN C[C@H](F)[C@H](C(=O)[O-])[NH+](C)C 104733524 573222653 /nfs/dbraw/zinc/22/26/53/573222653.db2.gz YHIDZEAAYBEDFN-CRCLSJGQSA-N 0 0 149.165 0.359 10 0 ACAERN CNNCc1ccccc1NC(C)=O 238309520 573222665 /nfs/dbraw/zinc/22/26/65/573222665.db2.gz KEYQJJQEFLORFY-UHFFFAOYSA-N 0 0 193.250 0.869 10 0 ACAERN CN1C(=O)NCc2[nH]cnc21 238320883 573222672 /nfs/dbraw/zinc/22/26/72/573222672.db2.gz MYLDZDVBIMWMNX-UHFFFAOYSA-N 0 0 152.157 0.069 10 0 ACAERN O=C([O-])CCN1CC([NH+]2CCCC2)C1 107188768 573222677 /nfs/dbraw/zinc/22/26/77/573222677.db2.gz PGNNLJFYXUJAFL-UHFFFAOYSA-N 0 0 198.266 0.241 10 0 ACAERN CC[C@H](C)[C@H](C)NN[C@@H](C)C(N)=O 308318359 573222700 /nfs/dbraw/zinc/22/27/00/573222700.db2.gz XBRXAAWKKFGVDG-FXQIFTODSA-N 0 0 187.287 0.389 10 0 ACAERN O=C1C[C@@](CO)(C2CCC2)CN1 258590434 573222747 /nfs/dbraw/zinc/22/27/47/573222747.db2.gz UABDWDGAGMDZOP-SECBINFHSA-N 0 0 169.224 0.285 10 0 ACAERN CS[C@@H]1NC=CCN1 104731886 573222761 /nfs/dbraw/zinc/22/27/61/573222761.db2.gz JRFZWDKXKIRUDM-RXMQYKEDSA-N 0 0 130.216 0.340 10 0 ACAERN Cc1ccc(O)c(C[C@@H]([NH3+])C(=O)[O-])n1 85971914 573222767 /nfs/dbraw/zinc/22/27/67/573222767.db2.gz XUQOYIGQUKSSDM-ZCFIWIBFSA-N 0 0 196.206 0.050 10 0 ACAERN CC[C@H](C)O[N-]C(=O)[C@@H]1CCC[NH2+]1 308518412 573222769 /nfs/dbraw/zinc/22/27/69/573222769.db2.gz PSRLUPVKFYLKIO-YUMQZZPRSA-N 0 0 186.255 0.585 10 0 ACAERN C[C@H](ON)[C@@H]1CCCCS1(=O)=O 259382278 573222783 /nfs/dbraw/zinc/22/27/83/573222783.db2.gz HDDNHCTUAMCWCF-BQBZGAKWSA-N 0 0 193.268 0.233 10 0 ACAERN COC[C@](O)(c1cn(C)cn1)C(C)C 308519385 573222820 /nfs/dbraw/zinc/22/28/20/573222820.db2.gz GXMPYWSFMPTFJT-SNVBAGLBSA-N 0 0 198.266 0.910 10 0 ACAERN CC(C)c1cn(CCO)nn1 259384416 573222828 /nfs/dbraw/zinc/22/28/28/573222828.db2.gz RAPQUBIDZTUPNK-UHFFFAOYSA-N 0 0 155.201 0.394 10 0 ACAERN OCc1nnnn1-c1cccs1 258590535 573222831 /nfs/dbraw/zinc/22/28/31/573222831.db2.gz NESWAHGUHBVFIS-UHFFFAOYSA-N 0 0 182.208 0.216 10 0 ACAERN C[NH2+]CCc1cc(=O)[n-]o1 104730273 573222834 /nfs/dbraw/zinc/22/28/34/573222834.db2.gz DJSNQAOCRYLGAE-UHFFFAOYSA-N 0 0 142.158 0.142 10 0 ACAERN Cc1ccc(O[C@H](C)CO)c(C=O)n1 308519034 573222912 /nfs/dbraw/zinc/22/29/12/573222912.db2.gz GTYRNPAERPFWCE-MRVPVSSYSA-N 0 0 195.218 0.962 10 0 ACAERN CCO[P@@](C)(=O)[C@@H]1CC(=O)N1 238309274 573222917 /nfs/dbraw/zinc/22/29/17/573222917.db2.gz YQOHESQXNFIUIX-KSBSHMNSSA-N 0 0 177.140 0.777 10 0 ACAERN C[C@@H]1SCCN(C=O)[C@@H]1C 123874584 573222968 /nfs/dbraw/zinc/22/29/68/573222968.db2.gz MNBQDDYTJUQZDE-RQJHMYQMSA-N 0 0 159.254 0.969 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)C(=O)OCCO 308317797 573223001 /nfs/dbraw/zinc/22/30/01/573223001.db2.gz WSDDYTWOYVXTKP-IONNQARKSA-N 0 0 188.223 0.337 10 0 ACAERN CO[C@@H](C)CCNc1ccc(N)nn1 308519208 573223003 /nfs/dbraw/zinc/22/30/03/573223003.db2.gz QHOVXFVVQKGGOI-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN CC1(C)COC(=O)C=CN1 104734829 573223077 /nfs/dbraw/zinc/22/30/77/573223077.db2.gz WDTJMKAEJHIXJM-UHFFFAOYSA-N 0 0 141.170 0.425 10 0 ACAERN OCc1cnc(N2CC[C@H](F)C2)cn1 689935358 573223088 /nfs/dbraw/zinc/22/30/88/573223088.db2.gz IVSURIVVZCGCQX-ZETCQYMHSA-N 0 0 197.213 0.517 10 0 ACAERN CC[C@H](C)[C@@H](NC=O)OC 104727284 573223128 /nfs/dbraw/zinc/22/31/28/573223128.db2.gz XQEOKXBNTPQFRA-BQBZGAKWSA-N 0 0 145.202 0.751 10 0 ACAERN Cc1nnc2ncc(C=O)cn12 258590532 573223143 /nfs/dbraw/zinc/22/31/43/573223143.db2.gz UAHSZTBWBLABPV-UHFFFAOYSA-N 0 0 162.152 0.245 10 0 ACAERN CNC(=O)C1(C(=O)NC)CCCCC1 238321326 573229174 /nfs/dbraw/zinc/22/91/74/573229174.db2.gz XIGSUCIEPHKTKA-UHFFFAOYSA-N 0 0 198.266 0.429 10 0 ACAERN CC(C)N(CCO)[C@H]1CCOC1=O 50103718 573229177 /nfs/dbraw/zinc/22/91/77/573229177.db2.gz MMEPDYXXYZUIKU-QMMMGPOBSA-N 0 0 187.239 0.005 10 0 ACAERN C/C=C\C(=O)N[C@@H]1CO[C@H](C)C1 402203684 573229206 /nfs/dbraw/zinc/22/92/06/573229206.db2.gz HIIPCQNKKJMXHE-WLFSLNMXSA-N 0 0 169.224 0.856 10 0 ACAERN CC[C@]1(c2ccccn2)O[C@H]1C(N)=O 238321526 573229215 /nfs/dbraw/zinc/22/92/15/573229215.db2.gz AIHJBERXBDLZNA-WCBMZHEXSA-N 0 0 192.218 0.571 10 0 ACAERN C[C@@H]1C[C@@H]2COC[C@@H]2[C@H](O)[C@@H]1O 104832665 573228610 /nfs/dbraw/zinc/22/86/10/573228610.db2.gz DVVMQXGBAFEHTI-ZEBDFXRSSA-N 0 0 172.224 0.011 10 0 ACAERN C[C@@H](CO)OC1CC1 642829427 573228626 /nfs/dbraw/zinc/22/86/26/573228626.db2.gz BSTYXWLMCWRMHP-YFKPBYRVSA-N 0 0 116.160 0.546 10 0 ACAERN O[C@H](C1CCOCC1)[C@@H]1CCCO1 83711681 573600497 /nfs/dbraw/zinc/60/04/97/573600497.db2.gz JZJPVUSJSMDONF-VHSXEESVSA-N 0 0 186.251 0.953 10 0 ACAERN CC1(C)C[C@H]1[NH2+]C[C@@](C)(O)C(=O)[O-] 130491719 573600498 /nfs/dbraw/zinc/60/04/98/573600498.db2.gz VPDYUOUDVOYTBY-HZGVNTEJSA-N 0 0 187.239 0.210 10 0 ACAERN CC[C@H](O)CN(CC)CC(=O)OC 50066198 573228631 /nfs/dbraw/zinc/22/86/31/573228631.db2.gz WRRQOVDHRKLDNE-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN Cc1c(N)c(C)n(C)c(=O)c1N 258599864 573228650 /nfs/dbraw/zinc/22/86/50/573228650.db2.gz UXGFGNJBEVJQOL-UHFFFAOYSA-N 0 0 167.212 0.167 10 0 ACAERN CC[C@@H](C)NC(=O)[C@@H](C)N(C)OC 308312549 573228654 /nfs/dbraw/zinc/22/86/54/573228654.db2.gz SIVCAKFSOBSGPM-HTQZYQBOSA-N 0 0 188.271 0.783 10 0 ACAERN CC[C@]1(c2ccccn2)O[C@@H]1C(N)=O 238321516 573228659 /nfs/dbraw/zinc/22/86/59/573228659.db2.gz AIHJBERXBDLZNA-PSASIEDQSA-N 0 0 192.218 0.571 10 0 ACAERN CCOCCN(CC)C(=O)NOC 308312637 573228669 /nfs/dbraw/zinc/22/86/69/573228669.db2.gz SYTZIHXOQDDHSR-UHFFFAOYSA-N 0 0 190.243 0.616 10 0 ACAERN CCCC[C@]1(O)CCOC1=O 104832840 573228683 /nfs/dbraw/zinc/22/86/83/573228683.db2.gz YBFUWSDRISDIQN-QMMMGPOBSA-N 0 0 158.197 0.855 10 0 ACAERN C[C@H](O)Cc1ccc(O)c(N)c1 259385302 573228689 /nfs/dbraw/zinc/22/86/89/573228689.db2.gz IFKPGTQLEKMKEJ-LURJTMIESA-N 0 0 167.208 0.898 10 0 ACAERN C[C@]1(C(=O)[O-])C[C@@H](CCO)CC[NH2+]1 258597272 573228732 /nfs/dbraw/zinc/22/87/32/573228732.db2.gz SDJXNYMPSCPLAF-VXNVDRBHSA-N 0 0 187.239 0.212 10 0 ACAERN CCc1nc(CCN(C)C=O)no1 308312154 573228766 /nfs/dbraw/zinc/22/87/66/573228766.db2.gz SKPXDRCVKGDCCN-UHFFFAOYSA-N 0 0 183.211 0.263 10 0 ACAERN CC[C@H](C)N1CCN(C)S1(=O)=O 259387301 573228793 /nfs/dbraw/zinc/22/87/93/573228793.db2.gz WNFASBXZBZDPSA-ZETCQYMHSA-N 0 0 192.284 0.277 10 0 ACAERN CCc1ccnc([C@@H]2COCCN2)n1 259038672 573228848 /nfs/dbraw/zinc/22/88/48/573228848.db2.gz HYJDKGBNTBRJNJ-VIFPVBQESA-N 0 0 193.250 0.700 10 0 ACAERN CC(=O)NCC(=O)OC[C@@H]1C[C@@H]1C 308311013 573228877 /nfs/dbraw/zinc/22/88/77/573228877.db2.gz RIXIULNQRLHVOU-XPUUQOCRSA-N 0 0 185.223 0.322 10 0 ACAERN COC(=O)N[C@@H]1C(=O)O[C@H]2C=CC[C@@H]21 238322065 573228886 /nfs/dbraw/zinc/22/88/86/573228886.db2.gz LRMNSWYMHKPDFS-ACZMJKKPSA-N 0 0 197.190 0.213 10 0 ACAERN COC(=O)[C@H]1CCC(=O)NC12CC2 257975862 573228911 /nfs/dbraw/zinc/22/89/11/573228911.db2.gz ZDIDDOXNWOXQPL-ZCFIWIBFSA-N 0 0 183.207 0.218 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H](C)F 104736523 573228924 /nfs/dbraw/zinc/22/89/24/573228924.db2.gz YEOKWQVGONYQBJ-IMJSIDKUSA-N 0 0 135.138 0.017 10 0 ACAERN CNc1cnc2cncnc2n1 238321284 573229014 /nfs/dbraw/zinc/22/90/14/573229014.db2.gz LBGIGGMVIMAJJX-UHFFFAOYSA-N 0 0 161.168 0.462 10 0 ACAERN COCc1cccc2c1NC(=O)[C@@H]2O 104816210 573229028 /nfs/dbraw/zinc/22/90/28/573229028.db2.gz QUGCSKKBDVCBTB-SECBINFHSA-N 0 0 193.202 0.819 10 0 ACAERN CC[C@H]1CN(C=O)CCS1 123875770 573229053 /nfs/dbraw/zinc/22/90/53/573229053.db2.gz AXEDGKLMANSSBD-ZETCQYMHSA-N 0 0 159.254 0.970 10 0 ACAERN CCON(C)C(=O)N[C@H](C)CCO 308312453 573229070 /nfs/dbraw/zinc/22/90/70/573229070.db2.gz SSXBFGHMYUXIFE-SSDOTTSWSA-N 0 0 190.243 0.350 10 0 ACAERN C[NH+](C)C[C@@]1(C(=O)[O-])CCC[C@@H]1O 238322170 573229082 /nfs/dbraw/zinc/22/90/82/573229082.db2.gz JCKKXMWCWQSDIB-CBAPKCEASA-N 0 0 187.239 0.164 10 0 ACAERN COCCc1cc(N)cnn1 259385867 573229101 /nfs/dbraw/zinc/22/91/01/573229101.db2.gz HJGMBAREAOKBLV-UHFFFAOYSA-N 0 0 153.185 0.248 10 0 ACAERN CCc1cnc(NC(C)=O)cn1 238324318 573236931 /nfs/dbraw/zinc/23/69/31/573236931.db2.gz KXTPVFXNTPOBRK-UHFFFAOYSA-N 0 0 165.196 0.997 10 0 ACAERN Cc1nnc(C(C)(C)N(C)O)[nH]1 82855070 573236933 /nfs/dbraw/zinc/23/69/33/573236933.db2.gz CUHAJVXUEQHZBR-UHFFFAOYSA-N 0 0 170.216 0.669 10 0 ACAERN Cn1cnn(C[C@@H]2CC=CCC2)c1=O 402212960 573236185 /nfs/dbraw/zinc/23/61/85/573236185.db2.gz MUVWEZLGTVOKNI-SECBINFHSA-N 0 0 193.250 0.938 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])c1cn(C)cn1 308323523 573236186 /nfs/dbraw/zinc/23/61/86/573236186.db2.gz DBOMPLYFMNBABF-ZCFIWIBFSA-N 0 0 183.211 0.155 10 0 ACAERN Nc1n[nH]c2c1[C@@H](F)CC2 258488537 573236211 /nfs/dbraw/zinc/23/62/11/573236211.db2.gz JXONVOJPGLIADO-VKHMYHEASA-N 0 0 141.149 0.949 10 0 ACAERN CCC(=O)OCC[C@H]1CNC(=O)C1 308316242 573236212 /nfs/dbraw/zinc/23/62/12/573236212.db2.gz VPFLCHYEVWUIPF-SSDOTTSWSA-N 0 0 185.223 0.466 10 0 ACAERN C=CC(=O)O[C@@H](C)[C@H](C)O 116000271 573236213 /nfs/dbraw/zinc/23/62/13/573236213.db2.gz QXIQCNFSNJEMOD-WDSKDSINSA-N 0 0 144.170 0.485 10 0 ACAERN Nc1ccccc1CC(=O)NCCF 308528954 573236216 /nfs/dbraw/zinc/23/62/16/573236216.db2.gz JOHIFUMQBGEONT-UHFFFAOYSA-N 0 0 196.225 0.897 10 0 ACAERN CCONC(=O)NOCCCOC 308315707 573236219 /nfs/dbraw/zinc/23/62/19/573236219.db2.gz WORCMSSDMADLPV-UHFFFAOYSA-N 0 0 192.215 0.205 10 0 ACAERN C[C@H](CC(=O)[O-])[N@@H+]1CC[C@H](F)C1 689937065 573236288 /nfs/dbraw/zinc/23/62/88/573236288.db2.gz YZAVDUYMXIWRKI-RQJHMYQMSA-N 0 0 175.203 0.893 10 0 ACAERN CCON(C)C(=O)CCCC(N)=O 308315399 573236345 /nfs/dbraw/zinc/23/63/45/573236345.db2.gz WEQZAHBGPUKQGZ-UHFFFAOYSA-N 0 0 188.227 0.052 10 0 ACAERN CO[C@@H](C)CN(C)c1nccc(N)n1 308527498 573236355 /nfs/dbraw/zinc/23/63/55/573236355.db2.gz BMJQGHYSYHTKNS-ZETCQYMHSA-N 0 0 196.254 0.530 10 0 ACAERN Cc1noc(C2(N)CCC2)n1 82849206 573236363 /nfs/dbraw/zinc/23/63/63/573236363.db2.gz KNOMCLXFCSGSLF-UHFFFAOYSA-N 0 0 153.185 0.716 10 0 ACAERN CO[C@@H](C)CN(C)c1cnc(N)cn1 308528454 573236368 /nfs/dbraw/zinc/23/63/68/573236368.db2.gz BRPLTJSCPMLMRY-ZETCQYMHSA-N 0 0 196.254 0.530 10 0 ACAERN CC[C@H]1CN[C@@H](C)C(=O)N1C 238314233 573236391 /nfs/dbraw/zinc/23/63/91/573236391.db2.gz VHDGZVWSNXCHKE-BQBZGAKWSA-N 0 0 156.229 0.215 10 0 ACAERN COC[C@H](O)CN1C(=O)CC[C@@H]1C 308323795 573236457 /nfs/dbraw/zinc/23/64/57/573236457.db2.gz DHTSSYSUGDGFMW-JGVFFNPUSA-N 0 0 187.239 0.005 10 0 ACAERN CN1CCc2ncc(C=O)cc21 238314313 573236471 /nfs/dbraw/zinc/23/64/71/573236471.db2.gz YPSJMCQLECHQAH-UHFFFAOYSA-N 0 0 162.192 0.886 10 0 ACAERN CC[P@@](=O)([O-])[C@@H](C)NC(N)=[NH2+] 238323891 573236480 /nfs/dbraw/zinc/23/64/80/573236480.db2.gz BIIUKHJXFQCXED-BYPYZUCNSA-N 0 0 179.160 0.106 10 0 ACAERN CC(C)=C[C@@H](O)CO 115969695 573236494 /nfs/dbraw/zinc/23/64/94/573236494.db2.gz DHMLLSHDCXRZEK-ZCFIWIBFSA-N 0 0 116.160 0.306 10 0 ACAERN O=C1CO[C@H]([C@@H]2CCCS2)CN1 258241541 573236499 /nfs/dbraw/zinc/23/64/99/573236499.db2.gz HHNYDQDIULZUBL-BQBZGAKWSA-N 0 0 187.264 0.397 10 0 ACAERN CCn1cnc([C@@H](CCOC)NN)c1 308527411 573236514 /nfs/dbraw/zinc/23/65/14/573236514.db2.gz JHRWSHCRNFOXNG-MRVPVSSYSA-N 0 0 198.270 0.444 10 0 ACAERN CN[C@H](c1cnn(C)n1)[C@H](C)OC 393578265 573236515 /nfs/dbraw/zinc/23/65/15/573236515.db2.gz BKLFCJXCBKBJIO-XPUUQOCRSA-N 0 0 184.243 0.111 10 0 ACAERN CN1C(=S)NC(=S)C1(C)C 238324434 573236565 /nfs/dbraw/zinc/23/65/65/573236565.db2.gz YYOLHNOYGDMABO-UHFFFAOYSA-N 0 0 174.294 0.912 10 0 ACAERN Cc1nc(N2CCOCC2)ncc1O 82320733 573236572 /nfs/dbraw/zinc/23/65/72/573236572.db2.gz GMCQSHDVUMWHBF-UHFFFAOYSA-N 0 0 195.222 0.327 10 0 ACAERN CN[C@@H](C)c1cccc[n+]1[O-] 258604300 573236588 /nfs/dbraw/zinc/23/65/88/573236588.db2.gz VFAMOTMKNSXBNN-ZETCQYMHSA-N 0 0 152.197 0.600 10 0 ACAERN Cc1cnn(C)c1[C@H]1COC[C@@H]1O 687968679 573236590 /nfs/dbraw/zinc/23/65/90/573236590.db2.gz CJQNKJKPHBKFSH-YUMQZZPRSA-N 0 0 182.223 0.203 10 0 ACAERN CN(C(=O)C(C)(C)O)c1cc[nH]c1 259042216 573236597 /nfs/dbraw/zinc/23/65/97/573236597.db2.gz VCZFEBKVAHKYNU-UHFFFAOYSA-N 0 0 182.223 0.748 10 0 ACAERN CC[C@H](O)[C@H](O)c1ccc(=O)oc1C 238314560 573236613 /nfs/dbraw/zinc/23/66/13/573236613.db2.gz YJFDIJSXZSMWBG-WCBMZHEXSA-N 0 0 198.218 0.753 10 0 ACAERN O=C([O-])c1ncc(C[NH2+]C2CC2)[nH]1 258242557 573236614 /nfs/dbraw/zinc/23/66/14/573236614.db2.gz QTPYPTAMXBZUPZ-UHFFFAOYSA-N 0 0 181.195 0.360 10 0 ACAERN CN(CNN)CC1CCCCC1 259043234 573236635 /nfs/dbraw/zinc/23/66/35/573236635.db2.gz JFIGFJOKQYRHEF-UHFFFAOYSA-N 0 0 171.288 0.919 10 0 ACAERN O=C1CO[C@H]([C@H]2CCCS2)CN1 258241542 573236638 /nfs/dbraw/zinc/23/66/38/573236638.db2.gz HHNYDQDIULZUBL-NKWVEPMBSA-N 0 0 187.264 0.397 10 0 ACAERN CC(=O)[C@H](C)OC(=O)CC[C@H](C)O 308323229 573236708 /nfs/dbraw/zinc/23/67/08/573236708.db2.gz CTEMRWKQGPYQKA-XPUUQOCRSA-N 0 0 188.223 0.668 10 0 ACAERN COCc1cc(N)c(C)nn1 238324171 573236709 /nfs/dbraw/zinc/23/67/09/573236709.db2.gz OIBRAYGVGMNFQH-UHFFFAOYSA-N 0 0 153.185 0.514 10 0 ACAERN NNCNCc1ccc(F)c(F)c1 259041132 573236755 /nfs/dbraw/zinc/23/67/55/573236755.db2.gz JBCMPGXWXILIFB-UHFFFAOYSA-N 0 0 187.193 0.475 10 0 ACAERN C/C=C\CN[C@@H](C)c1nnnn1C 308315874 573236763 /nfs/dbraw/zinc/23/67/63/573236763.db2.gz VJAHFMYEJICKPN-MJSGSUOKSA-N 0 0 181.243 0.437 10 0 ACAERN Cc1c(N)noc1-c1cccc(=O)[nH]1 235742848 573236787 /nfs/dbraw/zinc/23/67/87/573236787.db2.gz LQICAHSWGMLXMP-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN CSCCOC(=O)c1ncccn1 308319984 573244556 /nfs/dbraw/zinc/24/45/56/573244556.db2.gz ZVORWPCFCTZUCK-UHFFFAOYSA-N 0 0 198.247 0.996 10 0 ACAERN CC(C)(C)CC(=O)NC(N)=S 116077862 573244599 /nfs/dbraw/zinc/24/45/99/573244599.db2.gz LONGJDDMNNOHBK-UHFFFAOYSA-N 0 0 174.269 0.782 10 0 ACAERN C[C@H](CO)NC(=O)NOC(C)(C)C 308320172 573244630 /nfs/dbraw/zinc/24/46/30/573244630.db2.gz ANORTCUSZXSGQL-ZCFIWIBFSA-N 0 0 190.243 0.397 10 0 ACAERN CCOC(=O)c1onc2ncoc12 259604214 573244651 /nfs/dbraw/zinc/24/46/51/573244651.db2.gz DCUZFVVPRSHRIP-UHFFFAOYSA-N 0 0 182.135 0.993 10 0 ACAERN COCC[C@H](C)N1C(=O)CN[C@@H]1C 129151081 573244660 /nfs/dbraw/zinc/24/46/60/573244660.db2.gz WEEIZFPDPVGKAU-YUMQZZPRSA-N 0 0 186.255 0.189 10 0 ACAERN C[C@@H]1N[C@H](C)N(C[C@@H]2CCOC2)C1=O 123901863 573244673 /nfs/dbraw/zinc/24/46/73/573244673.db2.gz PKQUKORYWPWEQQ-CIUDSAMLSA-N 0 0 198.266 0.189 10 0 ACAERN Nc1cc(-c2ccncc2)nnc1N 259390826 573244675 /nfs/dbraw/zinc/24/46/75/573244675.db2.gz IOJSJKVVHMUQTO-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN C[C@@H]1CC[C@@]([NH3+])(c2nnn[n-]2)[C@H](C)C1 82861854 573244010 /nfs/dbraw/zinc/24/40/10/573244010.db2.gz RRKDAFQOVJEYKM-BHNWBGBOSA-N 0 0 195.270 0.810 10 0 ACAERN COC(=O)C1=C2CCC(=O)N2CCC1 238315741 573244013 /nfs/dbraw/zinc/24/40/13/573244013.db2.gz BVDHKCHIIHYIJL-UHFFFAOYSA-N 0 0 195.218 0.830 10 0 ACAERN CCOC1(OC)CC(=O)C1 238315746 573244021 /nfs/dbraw/zinc/24/40/21/573244021.db2.gz DXYGJXRFMLXLJP-UHFFFAOYSA-N 0 0 144.170 0.729 10 0 ACAERN O=C1CC[C@@H]2CCC[C@H]2NN1 258607398 573244049 /nfs/dbraw/zinc/24/40/49/573244049.db2.gz VNIXIWFKNKPAQW-NKWVEPMBSA-N 0 0 154.213 0.570 10 0 ACAERN CCOCC[C@H](O)c1cnn(C)n1 308320593 573244113 /nfs/dbraw/zinc/24/41/13/573244113.db2.gz AVLLSLHWUJWODZ-QMMMGPOBSA-N 0 0 185.227 0.275 10 0 ACAERN COC(=O)c1c(Cl)ccn1N 116063106 573244123 /nfs/dbraw/zinc/24/41/23/573244123.db2.gz LAOMYLHEZPLKPV-UHFFFAOYSA-N 0 0 174.587 0.642 10 0 ACAERN Nc1n[nH]c2c1C[C@H](F)CC2 258606885 573244142 /nfs/dbraw/zinc/24/41/42/573244142.db2.gz VJSZFPKUTAAQKA-SCSAIBSYSA-N 0 0 155.176 0.819 10 0 ACAERN Nc1ccccc1[C@@H](O)CCO 77950025 573244145 /nfs/dbraw/zinc/24/41/45/573244145.db2.gz FEUQMYOTNBRNIK-VIFPVBQESA-N 0 0 167.208 0.685 10 0 ACAERN C[C@@H](CO)N(C)c1ccc(N)cn1 123896593 573244158 /nfs/dbraw/zinc/24/41/58/573244158.db2.gz CFKGSIKCRYJTQL-ZETCQYMHSA-N 0 0 181.239 0.481 10 0 ACAERN COCC[C@@H](C)N1C(=O)CN[C@H]1C 129151299 573244159 /nfs/dbraw/zinc/24/41/59/573244159.db2.gz WEEIZFPDPVGKAU-HTQZYQBOSA-N 0 0 186.255 0.189 10 0 ACAERN C[C@@H]1CC[C@](O)(C(N)=O)[C@H](C)C1 82861896 573244190 /nfs/dbraw/zinc/24/41/90/573244190.db2.gz KBQRVSVAMPQPJC-ZXFLCMHBSA-N 0 0 171.240 0.659 10 0 ACAERN C[C@@H]1CCC[C@](O)(C(N)=O)[C@@H]1C 82861900 573244710 /nfs/dbraw/zinc/24/47/10/573244710.db2.gz GVOYKQPLQCIJBA-ZXFLCMHBSA-N 0 0 171.240 0.659 10 0 ACAERN CCn1nc2c(c1N)CCOC2 258607198 573244208 /nfs/dbraw/zinc/24/42/08/573244208.db2.gz VKVBSSCBBCSIDN-UHFFFAOYSA-N 0 0 167.212 0.558 10 0 ACAERN CCNC(=O)CN(C)[C@@H](C)C(C)=O 50148792 573244221 /nfs/dbraw/zinc/24/42/21/573244221.db2.gz YTOOIRGRVQCVBB-ZETCQYMHSA-N 0 0 186.255 0.032 10 0 ACAERN CC[C@H](O)[C@@H]1N=C(C(C)C)C(=O)O1 238315487 573244258 /nfs/dbraw/zinc/24/42/58/573244258.db2.gz NHAPXDABGXDIAL-POYBYMJQSA-N 0 0 185.223 0.737 10 0 ACAERN CN1CO[C@@H](O)C(C)(C)C1 238315853 573244268 /nfs/dbraw/zinc/24/42/68/573244268.db2.gz NDHZFOYSJGJBEO-ZCFIWIBFSA-N 0 0 145.202 0.251 10 0 ACAERN OCc1cnoc1[C@@H]1CCOC1 259390258 573244300 /nfs/dbraw/zinc/24/43/00/573244300.db2.gz WRNDTOPNLNMCBN-ZCFIWIBFSA-N 0 0 169.180 0.671 10 0 ACAERN Cn1nc(CO)c(C(F)(F)F)n1 116107823 573244305 /nfs/dbraw/zinc/24/43/05/573244305.db2.gz DUAKDXNNLCUIRZ-UHFFFAOYSA-N 0 0 181.117 0.326 10 0 ACAERN CC[C@@]1(C)C[C@@H]1C(=O)OCC(N)=O 308321155 573244355 /nfs/dbraw/zinc/24/43/55/573244355.db2.gz YRJLRDACWBUBEN-MUWHJKNJSA-N 0 0 185.223 0.451 10 0 ACAERN COC(=O)CC1(CON)CC1 258606986 573244364 /nfs/dbraw/zinc/24/43/64/573244364.db2.gz VJYJAVFGBIVTMH-UHFFFAOYSA-N 0 0 159.185 0.220 10 0 ACAERN CN(c1cccnc1)[C@H](CO)CCO 258608774 573244370 /nfs/dbraw/zinc/24/43/70/573244370.db2.gz BZDMQIKHWBMAIW-JTQLQIEISA-N 0 0 196.250 0.261 10 0 ACAERN C/C=C\COc1nc(N)nc(OC)n1 308319819 573244393 /nfs/dbraw/zinc/24/43/93/573244393.db2.gz MQVYRTNCMCFMGG-ARJAWSKDSA-N 0 0 196.210 0.417 10 0 ACAERN COC(C)(C)[C@@H](O)[C@H]1CCOC1 86072158 573244420 /nfs/dbraw/zinc/24/44/20/573244420.db2.gz BBUBAWZKWRGSNH-YUMQZZPRSA-N 0 0 174.240 0.809 10 0 ACAERN CN1CCC(Cl)=N1 211609785 573244483 /nfs/dbraw/zinc/24/44/83/573244483.db2.gz WKHLYCQCGQDGEQ-UHFFFAOYSA-N 0 0 118.567 0.874 10 0 ACAERN CC[C@@H](O)[C@H](O)c1cnccc1OC 308522215 573244501 /nfs/dbraw/zinc/24/45/01/573244501.db2.gz YQJKUXSDRDVHKL-PSASIEDQSA-N 0 0 197.234 0.895 10 0 ACAERN CC(C)N(CC(N)=O)[C@H]1CCCC1=O 50147035 573244539 /nfs/dbraw/zinc/24/45/39/573244539.db2.gz LZGSXSDONUCFAR-QMMMGPOBSA-N 0 0 198.266 0.304 10 0 ACAERN C[C@@H]1CCCC(=O)N1[C@@H]1COC[C@@H]1O 687968847 573244540 /nfs/dbraw/zinc/24/45/40/573244540.db2.gz XMSJCUPLTTWPFZ-HLTSFMKQSA-N 0 0 199.250 0.147 10 0 ACAERN C/C=C/CN(C)Cc1nnnn1C 308323009 573250701 /nfs/dbraw/zinc/25/07/01/573250701.db2.gz ZVYVLBQHFQEYLD-SNAWJCMRSA-N 0 0 181.243 0.218 10 0 ACAERN C[C@@]([NH3+])(C(=O)[N-]C#N)c1ccccc1 86076198 573250702 /nfs/dbraw/zinc/25/07/02/573250702.db2.gz FBRLFYLNUBJKDP-JTQLQIEISA-N 0 0 189.218 0.458 10 0 ACAERN CCC1(CC)NC(=O)C[C@H]1C(=O)OC 215503529 573250720 /nfs/dbraw/zinc/25/07/20/573250720.db2.gz CRVWHIOFADAMRM-ZETCQYMHSA-N 0 0 199.250 0.854 10 0 ACAERN CSC(=O)c1cnccn1 198023787 573250729 /nfs/dbraw/zinc/25/07/29/573250729.db2.gz AEXNRRZVLUPPOA-UHFFFAOYSA-N 0 0 154.194 0.980 10 0 ACAERN O=C1N[C@H](C2CCCC2)C[C@H]1CO 215109095 573250732 /nfs/dbraw/zinc/25/07/32/573250732.db2.gz GQFZDTQLRQGRAA-IUCAKERBSA-N 0 0 183.251 0.674 10 0 ACAERN CCCC1(C(=O)[N-]C#N)CC[NH2+]CC1 86075773 573250734 /nfs/dbraw/zinc/25/07/34/573250734.db2.gz QNOILDRVSFJDLQ-UHFFFAOYSA-N 0 0 195.266 0.754 10 0 ACAERN CC(F)(F)[C@](C)(C[NH3+])C(=O)[O-] 258609655 573250735 /nfs/dbraw/zinc/25/07/35/573250735.db2.gz VTFKLCLDDXNWBS-RXMQYKEDSA-N 0 0 167.155 0.691 10 0 ACAERN Cc1c(C=O)cnn1-c1cccnn1 235746857 573250738 /nfs/dbraw/zinc/25/07/38/573250738.db2.gz PGGCWSTWLLLFCR-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN CCC(=O)C[C@H](O)C(C)=O 116198215 573250752 /nfs/dbraw/zinc/25/07/52/573250752.db2.gz SUAOXERUOLNODJ-ZETCQYMHSA-N 0 0 144.170 0.306 10 0 ACAERN C[C@@]1(C2CC2)CNC(=O)O1 78730923 573600525 /nfs/dbraw/zinc/60/05/25/573600525.db2.gz JKIHEJBMHDDVKK-ZETCQYMHSA-N 0 0 141.170 0.895 10 0 ACAERN Cc1cc(=O)[nH]c(=O)n1C1CCCC1 238445874 573600537 /nfs/dbraw/zinc/60/05/37/573600537.db2.gz FGHVAOVXWGJKFA-UHFFFAOYSA-N 0 0 194.234 0.960 10 0 ACAERN O[C@@H](c1cnccn1)[C@@H]1CCCO1 83711760 573600551 /nfs/dbraw/zinc/60/05/51/573600551.db2.gz QPYKHFOCWVVUHD-IUCAKERBSA-N 0 0 180.207 0.689 10 0 ACAERN Cc1cc(N)nc2[nH]nc(N)c12 238456754 573600601 /nfs/dbraw/zinc/60/06/01/573600601.db2.gz NZNGVPCBSIHDHA-UHFFFAOYSA-N 0 0 163.184 0.431 10 0 ACAERN CC[C@@H]1CC(=O)N[C@H]1C 78730664 573600611 /nfs/dbraw/zinc/60/06/11/573600611.db2.gz OEJKSMPYHSRFFY-NTSWFWBYSA-N 0 0 127.187 0.921 10 0 ACAERN CC(=O)N(C)Cc1cc[nH]c1 258816291 573600615 /nfs/dbraw/zinc/60/06/15/573600615.db2.gz QMAZCPYGFUPHMD-UHFFFAOYSA-N 0 0 152.197 0.993 10 0 ACAERN CCCN1CCO[C@@H](CCO)C1=O 259392758 573250209 /nfs/dbraw/zinc/25/02/09/573250209.db2.gz QYBADFQZWGQLKG-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN CN(C)CNC(=O)c1ccco1 238316793 573250225 /nfs/dbraw/zinc/25/02/25/573250225.db2.gz QAKFYLNBXGFMDY-UHFFFAOYSA-N 0 0 168.196 0.529 10 0 ACAERN COC(=O)[C@H]1CNC(=O)C[C@H]1C(C)C 215504686 573250226 /nfs/dbraw/zinc/25/02/26/573250226.db2.gz OZEWPIDDQAQJAT-YUMQZZPRSA-N 0 0 199.250 0.568 10 0 ACAERN CCN1CC(=O)NC[C@H]1C(F)(F)F 258246238 573250232 /nfs/dbraw/zinc/25/02/32/573250232.db2.gz SPYKGXSXOBUSPJ-YFKPBYRVSA-N 0 0 196.172 0.369 10 0 ACAERN CC(C)(CCO)[C@H]1CCC(=O)NC1=O 215120523 573250233 /nfs/dbraw/zinc/25/02/33/573250233.db2.gz MRZQDKVESIQELD-ZETCQYMHSA-N 0 0 199.250 0.448 10 0 ACAERN CN(CCC1CCC1)CNN 259050673 573250242 /nfs/dbraw/zinc/25/02/42/573250242.db2.gz KCWZSGHXYMKXAX-UHFFFAOYSA-N 0 0 157.261 0.529 10 0 ACAERN C[C@H]([NH3+])c1ccc(C[NH3+])o1 258609505 573250244 /nfs/dbraw/zinc/25/02/44/573250244.db2.gz VQVVZRSUJRAXSR-YFKPBYRVSA-N 0 0 140.186 0.758 10 0 ACAERN CC[C@H]1COCO[C@H]1O 238317162 573250264 /nfs/dbraw/zinc/25/02/64/573250264.db2.gz HCZUQZIXFCWCSP-NTSWFWBYSA-N 0 0 132.159 0.335 10 0 ACAERN CN1CC[N@@H+]2[C@@H](CCC[C@@H]2C(=O)[O-])C1 238317547 573250286 /nfs/dbraw/zinc/25/02/86/573250286.db2.gz VTTKNDXCHGFPCP-DTWKUNHWSA-N 0 0 198.266 0.240 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1[NH2+]Cc1ccccn1 259391672 573250290 /nfs/dbraw/zinc/25/02/90/573250290.db2.gz WYERVBDUXRYETG-IUCAKERBSA-N 0 0 192.218 0.644 10 0 ACAERN [NH3+][C@@H]1CCC[C@@H]2[C@@H](C(=O)[O-])C[C@@H]21 258609420 573250297 /nfs/dbraw/zinc/25/02/97/573250297.db2.gz VPZDOFYGFGTRLN-DKXJUACHSA-N 0 0 169.224 0.835 10 0 ACAERN CCc1nnc(NC2=NCCN2)s1 238316691 573250334 /nfs/dbraw/zinc/25/03/34/573250334.db2.gz ZGFWAUJQFNVQFO-UHFFFAOYSA-N 0 0 197.267 0.472 10 0 ACAERN CC(C)[C@@H]1CSCC(=O)N1 258609615 573250359 /nfs/dbraw/zinc/25/03/59/573250359.db2.gz VSXGGPKOBLGSKC-LURJTMIESA-N 0 0 159.254 0.874 10 0 ACAERN NOCCc1ccc(F)cc1O 257984622 573250366 /nfs/dbraw/zinc/25/03/66/573250366.db2.gz JZBZOOKYHIBBCL-UHFFFAOYSA-N 0 0 171.171 0.964 10 0 ACAERN CNc1cc(=O)[nH]c(=S)[nH]1 197244990 573250385 /nfs/dbraw/zinc/25/03/85/573250385.db2.gz ZIQOCQGHKWRXJT-UHFFFAOYSA-N 0 0 157.198 0.474 10 0 ACAERN Cc1ccc(C(=O)NC#N)cc1N 86075639 573250424 /nfs/dbraw/zinc/25/04/24/573250424.db2.gz ZDJJQDZFLUODQG-UHFFFAOYSA-N 0 0 175.191 0.788 10 0 ACAERN C/C=C(C)/C=C/C(=O)N(C)CCO 308321761 573250432 /nfs/dbraw/zinc/25/04/32/573250432.db2.gz YZOGFNNDGDEGSH-BZNITXMSSA-N 0 0 183.251 0.960 10 0 ACAERN COC(=O)[C@H](ON)C1CCC1 257983612 573250446 /nfs/dbraw/zinc/25/04/46/573250446.db2.gz BEPCUJXAYFSNGQ-ZCFIWIBFSA-N 0 0 159.185 0.218 10 0 ACAERN CC[C@@H](C(C)=O)n1cncn1 238317319 573250459 /nfs/dbraw/zinc/25/04/59/573250459.db2.gz QHAFNMNEKDXJQV-ZETCQYMHSA-N 0 0 153.185 0.818 10 0 ACAERN COC(=O)[C@H]1C[C@H](C(C)(C)C)NC1=O 215503691 573250480 /nfs/dbraw/zinc/25/04/80/573250480.db2.gz ZTZRLKODUMPYJD-NKWVEPMBSA-N 0 0 199.250 0.710 10 0 ACAERN Cc1nn(C)c2c1C(=O)[C@@H](O)CC2 82872369 573250522 /nfs/dbraw/zinc/25/05/22/573250522.db2.gz FFTWNMPERVMPCQ-ZETCQYMHSA-N 0 0 180.207 0.218 10 0 ACAERN CCc1cc(C(N)=O)cc(=O)[nH]1 238317561 573250525 /nfs/dbraw/zinc/25/05/25/573250525.db2.gz GZMIXRFNHHAKOB-UHFFFAOYSA-N 0 0 166.180 0.036 10 0 ACAERN CCC[C@H](C)N(C)N[C@H](C)C(N)=O 308322057 573250529 /nfs/dbraw/zinc/25/05/29/573250529.db2.gz ZIZASVDIAUSUIA-JGVFFNPUSA-N 0 0 187.287 0.485 10 0 ACAERN CNC(=O)[C@@H]1C[C@@H]1c1ccncc1 238316591 573250554 /nfs/dbraw/zinc/25/05/54/573250554.db2.gz KZVCHBVCYOTLMY-RKDXNWHRSA-N 0 0 176.219 0.931 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]1C1CCC1 258609582 573250556 /nfs/dbraw/zinc/25/05/56/573250556.db2.gz VSKSKOACBHRTLM-SFYZADRCSA-N 0 0 169.224 0.849 10 0 ACAERN COC(C)(C)c1ncc(CO)cn1 86075244 573250568 /nfs/dbraw/zinc/25/05/68/573250568.db2.gz BREJIMBDVVETNE-UHFFFAOYSA-N 0 0 182.223 0.850 10 0 ACAERN COC(=O)[C@@H]1CC(=O)N[C@H]1C(C)(C)C 215504095 573250575 /nfs/dbraw/zinc/25/05/75/573250575.db2.gz VDHAEPIUMYYBET-HTRCEHHLSA-N 0 0 199.250 0.710 10 0 ACAERN O=C1N[C@@H](C2CCCC2)C[C@H]1CO 215109141 573250583 /nfs/dbraw/zinc/25/05/83/573250583.db2.gz GQFZDTQLRQGRAA-DTWKUNHWSA-N 0 0 183.251 0.674 10 0 ACAERN CC(C)Oc1cnc(=O)[nH]c1 258610275 573250584 /nfs/dbraw/zinc/25/05/84/573250584.db2.gz QYIHWDGTUXLBJE-UHFFFAOYSA-N 0 0 154.169 0.969 10 0 ACAERN Cc1cc(C(=O)NC(N)=O)ccc1N 86076307 573250599 /nfs/dbraw/zinc/25/05/99/573250599.db2.gz DVHYPCZLRZFQHP-UHFFFAOYSA-N 0 0 193.206 0.386 10 0 ACAERN COC(=O)[C@@H]1CNC(=O)C[C@H]1C1CC1 215502383 573250609 /nfs/dbraw/zinc/25/06/09/573250609.db2.gz NAKDQRJBXPZEFL-JGVFFNPUSA-N 0 0 197.234 0.322 10 0 ACAERN CCNc1[nH+]cc(C(=O)[O-])n1C 257983663 573250610 /nfs/dbraw/zinc/25/06/10/573250610.db2.gz AZEBEYQNMUBIOQ-UHFFFAOYSA-N 0 0 169.184 0.550 10 0 ACAERN CCCN1CCO[C@H](CCO)C1=O 259392755 573250614 /nfs/dbraw/zinc/25/06/14/573250614.db2.gz QYBADFQZWGQLKG-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN ONCc1ccc2c(c1)OCCO2 82873216 573250621 /nfs/dbraw/zinc/25/06/21/573250621.db2.gz CPKMXXATKIISIV-UHFFFAOYSA-N 0 0 181.191 0.937 10 0 ACAERN N#C[N-]C(=O)C1CCC([NH3+])CC1 86075666 573250628 /nfs/dbraw/zinc/25/06/28/573250628.db2.gz HVEIBXRYFRMDRQ-UHFFFAOYSA-N 0 0 167.212 0.101 10 0 ACAERN C/C=C(/CC)C(=O)NC1(CO)CC1 308322998 573250634 /nfs/dbraw/zinc/25/06/34/573250634.db2.gz ZVXYDJYVVKTHPP-BAQGIRSFSA-N 0 0 183.251 0.984 10 0 ACAERN C[NH2+][C@]12CCCC[C@@H]1S(=O)(=O)C2 238316479 573250639 /nfs/dbraw/zinc/25/06/39/573250639.db2.gz QOZGEQMZVWZETR-YUMQZZPRSA-N 0 0 189.280 0.316 10 0 ACAERN O=C1N[C@H](C2CCCC2)C[C@@H]1CO 215108999 573250641 /nfs/dbraw/zinc/25/06/41/573250641.db2.gz GQFZDTQLRQGRAA-BDAKNGLRSA-N 0 0 183.251 0.674 10 0 ACAERN COCNc1ccc2[nH]c(=O)[nH]c2c1 259050560 573250669 /nfs/dbraw/zinc/25/06/69/573250669.db2.gz KAUYVZHVUHHIQO-UHFFFAOYSA-N 0 0 193.206 0.872 10 0 ACAERN COC(=O)[C@H]1C(=O)NCC[C@@H]1C(C)C 215504941 573250674 /nfs/dbraw/zinc/25/06/74/573250674.db2.gz SXNMNSXRVNINSJ-HTQZYQBOSA-N 0 0 199.250 0.568 10 0 ACAERN COC(=O)[C@@H](ON)C1CCC1 257983586 573250692 /nfs/dbraw/zinc/25/06/92/573250692.db2.gz BEPCUJXAYFSNGQ-LURJTMIESA-N 0 0 159.185 0.218 10 0 ACAERN CON(C)C(=O)CC[C@H](C)O 86086143 573258529 /nfs/dbraw/zinc/25/85/29/573258529.db2.gz PQKOEIHQLZFSOQ-LURJTMIESA-N 0 0 161.201 0.167 10 0 ACAERN Nc1cc2[nH]c(=O)oc2cc1N 116322807 573258547 /nfs/dbraw/zinc/25/85/47/573258547.db2.gz QDDJHZNAFKFDQF-UHFFFAOYSA-N 0 0 165.152 0.286 10 0 ACAERN O=C1NC[C@H](C2CCCCC2)[C@@H]1CO 215116694 573258563 /nfs/dbraw/zinc/25/85/63/573258563.db2.gz ZNAOUMPPIHXILZ-ZJUUUORDSA-N 0 0 197.278 0.921 10 0 ACAERN COC/C=C\C(=O)N1CCOCC1 308329624 573258564 /nfs/dbraw/zinc/25/85/64/573258564.db2.gz IFFAOJCQMNUVTJ-IHWYPQMZSA-N 0 0 185.223 0.048 10 0 ACAERN O=C1CCN(c2ccccc2)N1CO 142346006 573258569 /nfs/dbraw/zinc/25/85/69/573258569.db2.gz RCNYEGYCDMWANI-UHFFFAOYSA-N 0 0 192.218 0.590 10 0 ACAERN CON(C)C(=O)N[C@H]1C[C@@H](OC)C1 308329243 573258571 /nfs/dbraw/zinc/25/85/71/573258571.db2.gz HTSITEBPGFPERM-KNVOCYPGSA-N 0 0 188.227 0.367 10 0 ACAERN Cn1ccnc1[C@@H](O)C(C)(C)O 236066851 573258590 /nfs/dbraw/zinc/25/85/90/573258590.db2.gz ARYRBFDCZWTLCC-ZCFIWIBFSA-N 0 0 170.212 0.224 10 0 ACAERN C[C@@H](O)CCC(=O)Nc1ccn(C)n1 86086153 573258606 /nfs/dbraw/zinc/25/86/06/573258606.db2.gz HALSQCZTCKTKOU-SSDOTTSWSA-N 0 0 197.238 0.520 10 0 ACAERN C[C@H](O)[C@@H](C)S(=O)(=O)C(C)(C)C 238456608 573600683 /nfs/dbraw/zinc/60/06/83/573600683.db2.gz CKEVGFTZSYLRLH-NKWVEPMBSA-N 0 0 194.296 0.969 10 0 ACAERN C[C@@H](N)S(=O)(=O)c1cccs1 259138115 573600722 /nfs/dbraw/zinc/60/07/22/573600722.db2.gz DKYPZDAGGSOCIT-YFKPBYRVSA-N 0 0 191.277 0.827 10 0 ACAERN C[C@H]1CC(=O)[C@H](C)CN1N(C)C 238457589 573600732 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573258177 /nfs/dbraw/zinc/25/81/77/573258177.db2.gz WZXMJIZYAOWJBJ-UHFFFAOYSA-N 0 0 167.212 0.987 10 0 ACAERN CCc1cc2nnc(N)n2c(CC)n1 238319462 573258197 /nfs/dbraw/zinc/25/81/97/573258197.db2.gz UFJVICHZEVYJNY-UHFFFAOYSA-N 0 0 191.238 0.831 10 0 ACAERN C=CSCCN(C)C(N)=O 238319213 573258205 /nfs/dbraw/zinc/25/82/05/573258205.db2.gz HZPUAYPCDYXKKQ-UHFFFAOYSA-N 0 0 160.242 0.874 10 0 ACAERN Cc1nc(N(C)C)nc(C)c1C=O 238319398 573258215 /nfs/dbraw/zinc/25/82/15/573258215.db2.gz ABAGMUXECMOGOC-UHFFFAOYSA-N 0 0 179.223 0.972 10 0 ACAERN Cc1nc(C)c(C(=O)NC#N)s1 86085175 573258226 /nfs/dbraw/zinc/25/82/26/573258226.db2.gz KGGNHVVJDFUOOR-UHFFFAOYSA-N 0 0 181.220 0.971 10 0 ACAERN OCCCCC1N=NC(=S)N1 86086824 573258269 /nfs/dbraw/zinc/25/82/69/573258269.db2.gz YBNICRKPQVVLJY-UHFFFAOYSA-N 0 0 173.241 0.408 10 0 ACAERN Cc1cc(NC(=O)CCCO)no1 86086165 573258275 /nfs/dbraw/zinc/25/82/75/573258275.db2.gz PALRAWGPLBOSEO-UHFFFAOYSA-N 0 0 184.195 0.694 10 0 ACAERN Cc1ccc([C@@H](O)CO)o1 257980496 573258279 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573258389 /nfs/dbraw/zinc/25/83/89/573258389.db2.gz RWEKLSTURIZQMU-UHFFFAOYSA-N 0 0 156.185 0.557 10 0 ACAERN COCC[C@@](C)([NH3+])c1cnn(C)n1 308329650 573258398 /nfs/dbraw/zinc/25/83/98/573258398.db2.gz JPSSJHBTQALOIB-MRVPVSSYSA-N 0 0 184.243 0.026 10 0 ACAERN Nc1cc(C[C@H]2CCCO2)on1 259397101 573258405 /nfs/dbraw/zinc/25/84/05/573258405.db2.gz XCWVSXMJBSIPMS-ZCFIWIBFSA-N 0 0 168.196 0.978 10 0 ACAERN OCc1[nH]nc2c1C(F)(F)CC2 257980765 573258407 /nfs/dbraw/zinc/25/84/07/573258407.db2.gz ZRNHWGIBWLWPIJ-UHFFFAOYSA-N 0 0 174.150 0.940 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)CCCO 86086267 573258422 /nfs/dbraw/zinc/25/84/22/573258422.db2.gz MGEFKIHVGNYIHT-NKWVEPMBSA-N 0 0 157.213 0.284 10 0 ACAERN Cn1ccc(NC(=O)CCCO)n1 86086151 573258454 /nfs/dbraw/zinc/25/84/54/573258454.db2.gz DMYFBRNTBQDHNK-UHFFFAOYSA-N 0 0 183.211 0.131 10 0 ACAERN C[C@@H](O)CCC(=O)Nc1cnn(C)c1 86086061 573258491 /nfs/dbraw/zinc/25/84/91/573258491.db2.gz UYGJCJVLESIFGV-SSDOTTSWSA-N 0 0 197.238 0.520 10 0 ACAERN CCc1n[nH]c(CCCO)n1 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/nfs/dbraw/zinc/26/31/87/573263187.db2.gz DCRNDPDFAZQRLS-UHFFFAOYSA-N 0 0 163.184 0.582 10 0 ACAERN CN1CCC[C@@H]1C(F)(F)CN 258613564 573262423 /nfs/dbraw/zinc/26/24/23/573262423.db2.gz WARQVNKYCQMRDR-ZCFIWIBFSA-N 0 0 164.199 0.675 10 0 ACAERN CN1NCC(=O)c2ccccc21 238326915 573262433 /nfs/dbraw/zinc/26/24/33/573262433.db2.gz GTMSKWGZPFNLFW-UHFFFAOYSA-N 0 0 162.192 0.824 10 0 ACAERN Cn1ccnc1C(=O)[C@@H](O)C1CC1 236066102 573262437 /nfs/dbraw/zinc/26/24/37/573262437.db2.gz DGDQLKIMEBQVJJ-ZETCQYMHSA-N 0 0 180.207 0.374 10 0 ACAERN CCCCOC(=O)C(=N)N 142343795 573262472 /nfs/dbraw/zinc/26/24/72/573262472.db2.gz BQXGUWHZOVBWGW-UHFFFAOYSA-N 0 0 144.174 0.266 10 0 ACAERN CN1C=CCC(=O)C(C)(C)C1=O 238326775 573262497 /nfs/dbraw/zinc/26/24/97/573262497.db2.gz HJZIQHYQLHZQDE-UHFFFAOYSA-N 0 0 167.208 0.958 10 0 ACAERN CC[S@@](=O)c1nnc(NC)s1 238326025 573262515 /nfs/dbraw/zinc/26/25/15/573262515.db2.gz MJFGTVBMHCJFPT-LLVKDONJSA-N 0 0 191.281 0.707 10 0 ACAERN CC[S@](=O)CCCCCO 238326381 573262529 /nfs/dbraw/zinc/26/25/29/573262529.db2.gz PVCPHWHXGVTTFN-JTQLQIEISA-N 0 0 164.270 0.918 10 0 ACAERN CCCCNC(=O)c1cnc(N)nc1 308531427 573262601 /nfs/dbraw/zinc/26/26/01/573262601.db2.gz KWVGPMHLEVTUAZ-UHFFFAOYSA-N 0 0 194.238 0.589 10 0 ACAERN CO[C@@H](C)Cn1ccc(=O)cc1 123923106 573262616 /nfs/dbraw/zinc/26/26/16/573262616.db2.gz PZDNBGKRBHBJNR-QMMMGPOBSA-N 0 0 167.208 0.883 10 0 ACAERN O=C1CN2C(O)=CC=CC2=N1 257983296 573262619 /nfs/dbraw/zinc/26/26/19/573262619.db2.gz BCWRQHFGPMWZFT-UHFFFAOYSA-N 0 0 150.137 0.746 10 0 ACAERN CCC[C@H](O)[C@@H](O)c1cn(C)nn1 308332232 573262628 /nfs/dbraw/zinc/26/26/28/573262628.db2.gz LMGBLDRSWYQDNX-YUMQZZPRSA-N 0 0 185.227 0.010 10 0 ACAERN O=c1ccn(CCn2cccn2)cc1 123927859 573262633 /nfs/dbraw/zinc/26/26/33/573262633.db2.gz XWWKCDNURQMBMH-UHFFFAOYSA-N 0 0 189.218 0.745 10 0 ACAERN CC1=NN(C)[C@@H]2N=C(Cl)C=C(N)[C@@H]12 238325854 573262645 /nfs/dbraw/zinc/26/26/45/573262645.db2.gz WKWNCKXZTFIDFY-SFYZADRCSA-N 0 0 198.657 0.744 10 0 ACAERN COC(=O)CC[C@@H]1CCCNC1=O 215510330 573262668 /nfs/dbraw/zinc/26/26/68/573262668.db2.gz GCSBXDKUUSLKCJ-ZETCQYMHSA-N 0 0 185.223 0.466 10 0 ACAERN CN1CCCC[C@@H]1c1noc(CO)n1 258135741 573262703 /nfs/dbraw/zinc/26/27/03/573262703.db2.gz VBYOIHRMAJLQMF-SSDOTTSWSA-N 0 0 197.238 0.719 10 0 ACAERN Cn1cc(O)c(=O)c(Cl)c1 222968711 573262724 /nfs/dbraw/zinc/26/27/24/573262724.db2.gz XHVOPMSXVMOQBR-UHFFFAOYSA-N 0 0 159.572 0.744 10 0 ACAERN O=C1N[C@H](C[C@H]2CCCO2)CO1 258264147 573262738 /nfs/dbraw/zinc/26/27/38/573262738.db2.gz ICJJLOAHMDQWEH-RNFRBKRXSA-N 0 0 171.196 0.664 10 0 ACAERN CC[C@@H]1CC(=O)N(CC[C@@H](C)O)O1 257983092 573262739 /nfs/dbraw/zinc/26/27/39/573262739.db2.gz ZXKALLBWFSVLPA-HTQZYQBOSA-N 0 0 187.239 0.700 10 0 ACAERN COC(=S)SCCC(N)=O 238326401 573262743 /nfs/dbraw/zinc/26/27/43/573262743.db2.gz OZBMMTBJPBDWIC-UHFFFAOYSA-N 0 0 179.266 0.526 10 0 ACAERN Cc1ccsc1C(=O)[C@@H](N)CO 259058867 573262849 /nfs/dbraw/zinc/26/28/49/573262849.db2.gz CNYWMDDTQIAWJH-LURJTMIESA-N 0 0 185.248 0.559 10 0 ACAERN [NH3+][C@H]1COCC[C@@H]1CCC(=O)[O-] 257983119 573262864 /nfs/dbraw/zinc/26/28/64/573262864.db2.gz ZXPFMDOWEANXKM-BQBZGAKWSA-N 0 0 173.212 0.215 10 0 ACAERN COCCOCCn1occc1=O 308332047 573262878 /nfs/dbraw/zinc/26/28/78/573262878.db2.gz JECUGOJKDSQVIC-UHFFFAOYSA-N 0 0 187.195 0.104 10 0 ACAERN NOCc1cccc2[nH]cnc12 257982931 573262909 /nfs/dbraw/zinc/26/29/09/573262909.db2.gz JYOUXJSIMXTOAK-UHFFFAOYSA-N 0 0 163.180 0.953 10 0 ACAERN O=C1NCC[C@H](C2CCCC2)[C@@H]1CO 215117749 573262924 /nfs/dbraw/zinc/26/29/24/573262924.db2.gz YSWSHGQUVKHOMM-ZJUUUORDSA-N 0 0 197.278 0.921 10 0 ACAERN CCC[C@@H](O)[C@H](O)c1cn(C)nn1 308332229 573262974 /nfs/dbraw/zinc/26/29/74/573262974.db2.gz LMGBLDRSWYQDNX-HTQZYQBOSA-N 0 0 185.227 0.010 10 0 ACAERN NNCNCc1ccc(Cl)cc1 259053105 573262994 /nfs/dbraw/zinc/26/29/94/573262994.db2.gz KHZHAIOTLKUWCB-UHFFFAOYSA-N 0 0 185.658 0.850 10 0 ACAERN C[C@]1(CC(=O)[O-])CCCC[NH2+]1 259057556 573263037 /nfs/dbraw/zinc/26/30/37/573263037.db2.gz BEWRCQZMRKGUPA-MRVPVSSYSA-N 0 0 157.213 0.993 10 0 ACAERN CC[C@@H]1NCC(=O)N1C[C@@H]1CCOC1 123934099 573263038 /nfs/dbraw/zinc/26/30/38/573263038.db2.gz FPHSAGHZDYJDKM-DTWKUNHWSA-N 0 0 198.266 0.191 10 0 ACAERN CC[C@@H]1CC(=O)N(CC[C@H](C)O)O1 257983093 573263071 /nfs/dbraw/zinc/26/30/71/573263071.db2.gz ZXKALLBWFSVLPA-JGVFFNPUSA-N 0 0 187.239 0.700 10 0 ACAERN O=C1C=C2CS(=O)(=O)CCN2C1 257991283 573278027 /nfs/dbraw/zinc/27/80/27/573278027.db2.gz KSWVJLBJXUZXHL-UHFFFAOYSA-N 0 0 187.220 0.122 10 0 ACAERN CN1C(=S)SC[C@@H]1O 238330855 573278032 /nfs/dbraw/zinc/27/80/32/573278032.db2.gz LBRPRFBIIKBDEN-VKHMYHEASA-N 0 0 149.240 0.268 10 0 ACAERN CSC[C@H](C(=O)[O-])[C@H]1CC[NH2+]C1 257991626 573278037 /nfs/dbraw/zinc/27/80/37/573278037.db2.gz DHUFWBUSKXBQHT-BQBZGAKWSA-N 0 0 189.280 0.660 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2cnco2)CC[NH2+]1 74242649 573278045 /nfs/dbraw/zinc/27/80/45/573278045.db2.gz ZOEVHYZMXFFKSD-NKWVEPMBSA-N 0 0 196.206 0.595 10 0 ACAERN CNC(=O)[C@H]1C[C@H](C)CCC1=O 238331509 573278047 /nfs/dbraw/zinc/27/80/47/573278047.db2.gz WFHBBGPSXXRJRI-RQJHMYQMSA-N 0 0 169.224 0.738 10 0 ACAERN CCc1nc(C)cc2nnc(N)n12 238330584 573278055 /nfs/dbraw/zinc/27/80/55/573278055.db2.gz OGHWXNGDZNTMNR-UHFFFAOYSA-N 0 0 177.211 0.577 10 0 ACAERN O=C1N[C@@H]2CCC[C@@H]2C(=O)N1C1CC1 82919105 573277313 /nfs/dbraw/zinc/27/73/13/573277313.db2.gz ZTAAAHODEFFHSK-JGVFFNPUSA-N 0 0 194.234 0.869 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2ncco2)CC[NH2+]1 74242634 573277317 /nfs/dbraw/zinc/27/73/17/573277317.db2.gz BXTBYJMMCMNALJ-NKWVEPMBSA-N 0 0 196.206 0.595 10 0 ACAERN Cn1cnc([C@@H](O)c2cnccn2)c1 236100187 573277318 /nfs/dbraw/zinc/27/73/18/573277318.db2.gz XLCHVLSTIXFSGH-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN [NH3+][C@H]1CCCC[C@@H]1c1n[nH]c(=O)[n-]1 82919224 573277326 /nfs/dbraw/zinc/27/73/26/573277326.db2.gz BXPURNCZJFZUQR-WDSKDSINSA-N 0 0 182.227 0.083 10 0 ACAERN Cn1cc([C@H](O)[C@H](O)C2CC2)cn1 236096082 573277338 /nfs/dbraw/zinc/27/73/38/573277338.db2.gz VUOUPDRLZLNDOK-BDAKNGLRSA-N 0 0 182.223 0.224 10 0 ACAERN CCCc1nn(C)c2c1NC(=O)CN2 86161200 573277349 /nfs/dbraw/zinc/27/73/49/573277349.db2.gz AHWCHFXPUKSONE-UHFFFAOYSA-N 0 0 194.238 0.737 10 0 ACAERN Cc1nn(C)c2c1NC(=O)CN2C 86160369 573277357 /nfs/dbraw/zinc/27/73/57/573277357.db2.gz BZQHUNBHYICCIN-UHFFFAOYSA-N 0 0 180.211 0.117 10 0 ACAERN CNC(=O)CO[C@H]1C[C@H]2CC[C@@H]1C2 238330821 573277358 /nfs/dbraw/zinc/27/73/58/573277358.db2.gz OPYFFAUZKPYBQN-YIZRAAEISA-N 0 0 183.251 0.938 10 0 ACAERN Cn1cnc([C@@H](O)[C@@H]2CCCOC2)c1 236099317 573277397 /nfs/dbraw/zinc/27/73/97/573277397.db2.gz PAILWBRQUCYIRQ-SCZZXKLOSA-N 0 0 196.250 0.880 10 0 ACAERN CC(C)CC[NH2+]CCOCC(=O)[O-] 308339934 573277406 /nfs/dbraw/zinc/27/74/06/573277406.db2.gz QKJAELQQSDYBCL-UHFFFAOYSA-N 0 0 189.255 0.723 10 0 ACAERN COC(=O)[C@@H]1Cc2ncsc2CN1 259605678 573277407 /nfs/dbraw/zinc/27/74/07/573277407.db2.gz GUVDPYUDBSNXGM-LURJTMIESA-N 0 0 198.247 0.330 10 0 ACAERN CCOCc1oncc1N 257992092 573277408 /nfs/dbraw/zinc/27/74/08/573277408.db2.gz YBAGSJAFCPODFH-UHFFFAOYSA-N 0 0 142.158 0.793 10 0 ACAERN CCc1[nH]n(C)c2nc(N)nc1-2 86161131 573277409 /nfs/dbraw/zinc/27/74/09/573277409.db2.gz DRNQIUCFGWJJGL-UHFFFAOYSA-N 0 0 165.200 0.441 10 0 ACAERN Cn1ccc(CC(=O)C(C)(C)O)n1 236075490 573277453 /nfs/dbraw/zinc/27/74/53/573277453.db2.gz XBJFZSRVHKVZAK-UHFFFAOYSA-N 0 0 182.223 0.303 10 0 ACAERN [NH3+][C@@H]1CCCC[C@@H]1c1n[nH]c(=O)[n-]1 82919225 573277466 /nfs/dbraw/zinc/27/74/66/573277466.db2.gz BXPURNCZJFZUQR-NTSWFWBYSA-N 0 0 182.227 0.083 10 0 ACAERN Cc1nn(C)c2c1NC(=O)[C@H](C)N2C 86160398 573277493 /nfs/dbraw/zinc/27/74/93/573277493.db2.gz RXIQJJJBFHWUGQ-LURJTMIESA-N 0 0 194.238 0.505 10 0 ACAERN Cn1cnc([C@@H](NN)C(C)(C)C)c1 236096971 573277542 /nfs/dbraw/zinc/27/75/42/573277542.db2.gz NGONXBAZNKXRNY-MRVPVSSYSA-N 0 0 182.271 0.971 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2cocn2)CC[NH2+]1 74242640 573277586 /nfs/dbraw/zinc/27/75/86/573277586.db2.gz ROQANSNCZNJFDA-RNFRBKRXSA-N 0 0 196.206 0.595 10 0 ACAERN COCCn1c(N)nc2cccnc21 86159983 573277601 /nfs/dbraw/zinc/27/76/01/573277601.db2.gz KVNPKDKJPARQHA-UHFFFAOYSA-N 0 0 192.222 0.660 10 0 ACAERN Cn1cnc([C@@H](O)c2nccn2C)c1 236100255 573277605 /nfs/dbraw/zinc/27/76/05/573277605.db2.gz JMFOFPWKDYTZFU-MRVPVSSYSA-N 0 0 192.222 0.235 10 0 ACAERN COCc1ccnc(=S)[nH]1 238331372 573277621 /nfs/dbraw/zinc/27/76/21/573277621.db2.gz FXZKICWRGITKAT-UHFFFAOYSA-N 0 0 156.210 0.912 10 0 ACAERN CC[C@H](N)c1nn2c(C)nnc2s1 74239512 573277635 /nfs/dbraw/zinc/27/76/35/573277635.db2.gz HNQDEZNJJDATNB-YFKPBYRVSA-N 0 0 197.267 0.904 10 0 ACAERN Cc1ccc([C@H]2COC[C@@H]2O)cn1 687969374 573277655 /nfs/dbraw/zinc/27/76/55/573277655.db2.gz HKVBHKACEFDVNS-ZJUUUORDSA-N 0 0 179.219 0.865 10 0 ACAERN Cc1nn(C)c2c1NC(=O)C(C)(C)N2 86160421 573277656 /nfs/dbraw/zinc/27/76/56/573277656.db2.gz PKGMVEOVVXTGQN-UHFFFAOYSA-N 0 0 194.238 0.871 10 0 ACAERN CSC[C@@H](C(=O)[O-])[C@@H]1CC[NH2+]C1 257991630 573277665 /nfs/dbraw/zinc/27/76/65/573277665.db2.gz DHUFWBUSKXBQHT-RNFRBKRXSA-N 0 0 189.280 0.660 10 0 ACAERN CCCC(=O)CN(CCO)C1CC1 50184576 573277685 /nfs/dbraw/zinc/27/76/85/573277685.db2.gz WIXXWXQBTXGDLX-UHFFFAOYSA-N 0 0 185.267 0.812 10 0 ACAERN CO[C@@H]1CN[C@@H](C(F)(F)F)CN1 238330570 573277735 /nfs/dbraw/zinc/27/77/35/573277735.db2.gz GTGUKWFVJMVMKS-RFZPGFLSSA-N 0 0 184.161 0.083 10 0 ACAERN Cc1ccc([C@@H]2COC[C@@H]2O)cn1 687969372 573277743 /nfs/dbraw/zinc/27/77/43/573277743.db2.gz HKVBHKACEFDVNS-UWVGGRQHSA-N 0 0 179.219 0.865 10 0 ACAERN C[N@@H+]1CC[C@H](C2CC2)[C@@H]1C(=O)[O-] 238330223 573277773 /nfs/dbraw/zinc/27/77/73/573277773.db2.gz QSVIEAGEYGOCKH-HTQZYQBOSA-N 0 0 169.224 0.801 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2ccno2)CC[NH2+]1 74242530 573277805 /nfs/dbraw/zinc/27/78/05/573277805.db2.gz QIDIQRNQNKTPDV-RNFRBKRXSA-N 0 0 196.206 0.595 10 0 ACAERN C[C@@H]1C(=O)Nc2cccnc2N1C 86160178 573277807 /nfs/dbraw/zinc/27/78/07/573277807.db2.gz DYULUIQBKZFJEH-ZCFIWIBFSA-N 0 0 177.207 0.858 10 0 ACAERN CCn1[nH]c(C)c2nc(N)nc1-2 86161251 573277828 /nfs/dbraw/zinc/27/78/28/573277828.db2.gz ZARYPMYHQCSQTE-UHFFFAOYSA-N 0 0 165.200 0.670 10 0 ACAERN CC=CC(=O)NC1=NO[C@H](C)C1 388461005 573277860 /nfs/dbraw/zinc/27/78/60/573277860.db2.gz GOHDDYQALAKVGH-KGJQDRRLSA-N 0 0 168.196 0.801 10 0 ACAERN Cn1cnc2c(NCCO)nccc21 236099059 573277869 /nfs/dbraw/zinc/27/78/69/573277869.db2.gz ZAVBDPYOTVXXPY-UHFFFAOYSA-N 0 0 192.222 0.373 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2cocn2)CC[NH2+]1 74242636 573277887 /nfs/dbraw/zinc/27/78/87/573277887.db2.gz ROQANSNCZNJFDA-RQJHMYQMSA-N 0 0 196.206 0.595 10 0 ACAERN O=C([O-])[C@]1(O)CC[N@@H+](C2CCCC2)C1 258202512 573277897 /nfs/dbraw/zinc/27/78/97/573277897.db2.gz WWUZTHORMBRUDK-JTQLQIEISA-N 0 0 199.250 0.450 10 0 ACAERN C[C@@H](N)c1nc([C@@H]2CCCN2C)no1 257992528 573277900 /nfs/dbraw/zinc/27/79/00/573277900.db2.gz LPVOHSVBKHSPCJ-RQJHMYQMSA-N 0 0 196.254 0.856 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2ccon2)CC[NH2+]1 74242625 573277909 /nfs/dbraw/zinc/27/79/09/573277909.db2.gz IPADDBFZPKYKAL-HTRCEHHLSA-N 0 0 196.206 0.595 10 0 ACAERN CCn1nc(C)c2c1NCC(=O)N2 86161271 573277917 /nfs/dbraw/zinc/27/79/17/573277917.db2.gz NTIBDSDYFQLOER-UHFFFAOYSA-N 0 0 180.211 0.575 10 0 ACAERN CCc1nn(C)c2c1NC(=O)CCN2 86161146 573277936 /nfs/dbraw/zinc/27/79/36/573277936.db2.gz YNDPIAVJTOLRPX-UHFFFAOYSA-N 0 0 194.238 0.737 10 0 ACAERN CCc1nc(C)cc2nc(N)nn12 238330512 573277948 /nfs/dbraw/zinc/27/79/48/573277948.db2.gz QQUILKKIESRXNW-UHFFFAOYSA-N 0 0 177.211 0.577 10 0 ACAERN CCOC(=O)N[C@@H]1CCOC1=O 197260847 573278019 /nfs/dbraw/zinc/27/80/19/573278019.db2.gz PFHMRVXACLJOMR-RXMQYKEDSA-N 0 0 173.168 0.048 10 0 ACAERN Cn1c(=O)[nH]c2cc(CON)ccc21 257994094 573290166 /nfs/dbraw/zinc/29/01/66/573290166.db2.gz FWJYQUJTXXZCJX-UHFFFAOYSA-N 0 0 193.206 0.669 10 0 ACAERN Cn1cc(CC(=O)[C@@H]2CCCO2)nn1 236107935 573290206 /nfs/dbraw/zinc/29/02/06/573290206.db2.gz AIXFOJWXSDLRKS-VIFPVBQESA-N 0 0 195.222 0.106 10 0 ACAERN C[NH+]1CCC2(CC1)CO[C@@H](C(=O)[O-])C2 238334798 573290254 /nfs/dbraw/zinc/29/02/54/573290254.db2.gz SEVAWLPXFUXPCE-MRVPVSSYSA-N 0 0 199.250 0.572 10 0 ACAERN Cn1cc(CC(=O)[C@H]2CCCO2)nn1 236109505 573289604 /nfs/dbraw/zinc/28/96/04/573289604.db2.gz AIXFOJWXSDLRKS-SECBINFHSA-N 0 0 195.222 0.106 10 0 ACAERN C[C@@H]1C(=O)NC(=O)CC12CCC2 86191241 573289628 /nfs/dbraw/zinc/28/96/28/573289628.db2.gz DOOALUNPIFFWNZ-ZCFIWIBFSA-N 0 0 167.208 0.839 10 0 ACAERN CC[C@@H]1N[C@H](c2cc[nH]c2)CNC1=O 74248028 573289647 /nfs/dbraw/zinc/28/96/47/573289647.db2.gz NQHMECLOGGOUCT-IUCAKERBSA-N 0 0 193.250 0.554 10 0 ACAERN Cc1nc([C@@H]2CNCCC2=O)c(C)o1 74246619 573289664 /nfs/dbraw/zinc/28/96/64/573289664.db2.gz MUHRCEOZFJLYHU-MRVPVSSYSA-N 0 0 194.234 0.937 10 0 ACAERN CCC[C@H](C)[C@@H](NN)c1nc[nH]n1 233352277 573289665 /nfs/dbraw/zinc/28/96/65/573289665.db2.gz OSAXOYAUXJWLJK-NKWVEPMBSA-N 0 0 183.259 0.745 10 0 ACAERN NOCCc1cc(O)c2c(c1)OCO2 257994141 573289687 /nfs/dbraw/zinc/28/96/87/573289687.db2.gz FXXROICERMTKJO-UHFFFAOYSA-N 0 0 197.190 0.554 10 0 ACAERN Cc1n[nH]c(C)c1-n1[nH]c(N)cc1=O 74248525 573289727 /nfs/dbraw/zinc/28/97/27/573289727.db2.gz NZBQDJXDISWGLC-UHFFFAOYSA-N 0 0 193.210 0.035 10 0 ACAERN C[C@]1(c2nnc(CN)o2)CCSC1 257993862 573289745 /nfs/dbraw/zinc/28/97/45/573289745.db2.gz FQEPLJUHJODWFH-QMMMGPOBSA-N 0 0 199.279 0.923 10 0 ACAERN Cn1cnc(-c2nncn2C)c1 236106566 573289751 /nfs/dbraw/zinc/28/97/51/573289751.db2.gz SSKFSUWSQJPKMW-UHFFFAOYSA-N 0 0 163.184 0.216 10 0 ACAERN Cc1nc([C@H]2CNCCC2=O)oc1C 74246624 573289773 /nfs/dbraw/zinc/28/97/73/573289773.db2.gz PGACVEMNSDECIP-QMMMGPOBSA-N 0 0 194.234 0.937 10 0 ACAERN O=Cc1nnc2cc(F)ccn12 258620119 573289778 /nfs/dbraw/zinc/28/97/78/573289778.db2.gz WPKOJKAYWQDIEQ-UHFFFAOYSA-N 0 0 165.127 0.681 10 0 ACAERN COCc1cc2c[nH]c(=O)nc2[nH]1 238334690 573289784 /nfs/dbraw/zinc/28/97/84/573289784.db2.gz XNTWBWBFLIHNMN-UHFFFAOYSA-N 0 0 179.179 0.398 10 0 ACAERN NNc1ccc(C=O)cc1 77868098 573289803 /nfs/dbraw/zinc/28/98/03/573289803.db2.gz IGLIKMSGDVEFTD-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN C[C@@H]1C(=O)NC(=O)C[C@@]12CCSC2 86191234 573289811 /nfs/dbraw/zinc/28/98/11/573289811.db2.gz SFBQTPRSHFKLDQ-HZGVNTEJSA-N 0 0 199.275 0.792 10 0 ACAERN CC[C@]1(COC)CC(=O)NC(=O)[C@@H]1C 86190916 573289818 /nfs/dbraw/zinc/28/98/18/573289818.db2.gz ONRFXDOZJOUZMS-OIBJUYFYSA-N 0 0 199.250 0.712 10 0 ACAERN C[N@@H+]1CCC[C@@H]1c1cnc(C(=O)[O-])[nH]1 257993855 573289825 /nfs/dbraw/zinc/28/98/25/573289825.db2.gz FQCGDYQQWYWYLT-SSDOTTSWSA-N 0 0 195.222 0.875 10 0 ACAERN CCNC(=O)COc1nccc(C)n1 585207136 573289828 /nfs/dbraw/zinc/28/98/28/573289828.db2.gz BSKNQEJSSJRNFJ-UHFFFAOYSA-N 0 0 195.222 0.300 10 0 ACAERN O=C1C[C@H]2COCC[C@@H]2O1 258620059 573289877 /nfs/dbraw/zinc/28/98/77/573289877.db2.gz WOVCFIKLFLSCDM-WDSKDSINSA-N 0 0 142.154 0.338 10 0 ACAERN Cc1ccc(N2C(=O)OC[C@@H]2CO)o1 258281899 573289904 /nfs/dbraw/zinc/28/99/04/573289904.db2.gz VFBKGPDQXSUQDT-ZETCQYMHSA-N 0 0 197.190 0.906 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H](c2cncn2C)N1 74248101 573289934 /nfs/dbraw/zinc/28/99/34/573289934.db2.gz ZENITDOYHVPANP-APPZFPTMSA-N 0 0 193.250 0.802 10 0 ACAERN OCc1cn2cc(O)ccc2n1 258490356 573289945 /nfs/dbraw/zinc/28/99/45/573289945.db2.gz KAOXZPKVMGQOAS-UHFFFAOYSA-N 0 0 164.164 0.532 10 0 ACAERN CCCC[C@H]1N[C@H](CC)C(=O)NC1=O 308541608 573289949 /nfs/dbraw/zinc/28/99/49/573289949.db2.gz UKYIOZJTSDPCQR-HTQZYQBOSA-N 0 0 198.266 0.570 10 0 ACAERN COCC[C@@]1(C)CC(=O)NC(=O)[C@@H]1C 86191042 573289956 /nfs/dbraw/zinc/28/99/56/573289956.db2.gz HZEYXUTUOQESNZ-XVKPBYJWSA-N 0 0 199.250 0.712 10 0 ACAERN C[C@H](N[C@@H](C)c1cncs1)C(N)=O 132272494 573289959 /nfs/dbraw/zinc/28/99/59/573289959.db2.gz WIJPVUNXLAYVLK-WDSKDSINSA-N 0 0 199.279 0.668 10 0 ACAERN Cn1cnc([C@H](NN)C2CC2)c1 236102875 573289997 /nfs/dbraw/zinc/28/99/97/573289997.db2.gz LQFSFHRIMWJECS-MRVPVSSYSA-N 0 0 166.228 0.335 10 0 ACAERN C[C@]1(c2nc(CN)no2)CCSC1 257993843 573290000 /nfs/dbraw/zinc/29/00/00/573290000.db2.gz FPYZYFCRFOYFMD-QMMMGPOBSA-N 0 0 199.279 0.923 10 0 ACAERN CO[C@@H]1C[C@@H](OC)C(=O)[C@@H](C)O1 238333698 573290050 /nfs/dbraw/zinc/29/00/50/573290050.db2.gz LSRKMLGZLHFVEM-QYNIQEEDSA-N 0 0 174.196 0.352 10 0 ACAERN Cn1cc(CC(=O)C2CC2)nn1 236105289 573290080 /nfs/dbraw/zinc/29/00/80/573290080.db2.gz HHSGGYFRVCADGR-UHFFFAOYSA-N 0 0 165.196 0.337 10 0 ACAERN C[N@@H+]1CCC[C@H]1c1cnc(C(=O)[O-])[nH]1 257993858 573290089 /nfs/dbraw/zinc/29/00/89/573290089.db2.gz FQCGDYQQWYWYLT-ZETCQYMHSA-N 0 0 195.222 0.875 10 0 ACAERN Cn1cnc([C@H](O)C2CCOCC2)c1 236103655 573290095 /nfs/dbraw/zinc/29/00/95/573290095.db2.gz ILVMTFGDKNCVED-SNVBAGLBSA-N 0 0 196.250 0.880 10 0 ACAERN C[C@@H]1CC(=O)N(CC2CC(O)C2)C1=O 116544154 573290126 /nfs/dbraw/zinc/29/01/26/573290126.db2.gz XFMYRLPWGYQTNT-JECWYVHBSA-N 0 0 197.234 0.152 10 0 ACAERN Cc1coc([C@H]2CNC(=O)[C@@H](C)N2)c1 74246752 573290147 /nfs/dbraw/zinc/29/01/47/573290147.db2.gz LHXFCADJXWGRRP-HTQZYQBOSA-N 0 0 194.234 0.737 10 0 ACAERN C[C@@H]1N[C@@H](c2cccn2C)CNC1=O 74248023 573290157 /nfs/dbraw/zinc/29/01/57/573290157.db2.gz GHBJCFNYJFCRCW-JGVFFNPUSA-N 0 0 193.250 0.174 10 0 ACAERN COC(=O)[C@@H]1C[C@@H](F)CCO1 238344970 573312197 /nfs/dbraw/zinc/31/21/97/573312197.db2.gz LBMDWIPBGKOEPK-WDSKDSINSA-N 0 0 162.160 0.677 10 0 ACAERN O=C([O-])/C=C\[C@@H]1CCC[NH2+]1 258360712 573312236 /nfs/dbraw/zinc/31/22/36/573312236.db2.gz ZHPCWUQDQZWMRS-SYDCGGLASA-N 0 0 141.170 0.379 10 0 ACAERN O=C([O-])C1(C[NH2+]C2CCC2)COC1 259082379 573312249 /nfs/dbraw/zinc/31/22/49/573312249.db2.gz VGWIMISTHYSCIF-UHFFFAOYSA-N 0 0 185.223 0.230 10 0 ACAERN Cc1ocnc1[C@H]1CNCCC1=O 74303830 573312287 /nfs/dbraw/zinc/31/22/87/573312287.db2.gz XZEWPMZAAHIGCR-ZETCQYMHSA-N 0 0 180.207 0.629 10 0 ACAERN Nc1cccnc1C(=O)OCCCO 308547188 573312342 /nfs/dbraw/zinc/31/23/42/573312342.db2.gz WBRLQGNGLOXGQZ-UHFFFAOYSA-N 0 0 196.206 0.203 10 0 ACAERN COCc1cnc2ncc(N)n2c1 74306431 573312343 /nfs/dbraw/zinc/31/23/43/573312343.db2.gz QHRZPSWAHWDHJL-UHFFFAOYSA-N 0 0 178.195 0.458 10 0 ACAERN C/C=C/[C@@H]1C[C@@H](C(=O)OC)NC(=O)O1 238346030 573312395 /nfs/dbraw/zinc/31/23/95/573312395.db2.gz BRNCYXZKXSLDFF-OHUBKANTSA-N 0 0 199.206 0.603 10 0 ACAERN CCc1nc(N)c2c(n1)CCOC2 74305101 573312428 /nfs/dbraw/zinc/31/24/28/573312428.db2.gz LXCLXMZDFRXTDT-UHFFFAOYSA-N 0 0 179.223 0.694 10 0 ACAERN CNC(=O)NC(=O)c1cccc(N)c1 238346743 573312462 /nfs/dbraw/zinc/31/24/62/573312462.db2.gz BHAVYAJSANUWFH-UHFFFAOYSA-N 0 0 193.206 0.338 10 0 ACAERN COc1ccc(C(=O)C=O)cc1O 238345027 573311829 /nfs/dbraw/zinc/31/18/29/573311829.db2.gz KUPRTNMQDCULGR-UHFFFAOYSA-N 0 0 180.159 0.782 10 0 ACAERN Cn1cc([C@@H]2CC(=O)CCN2)cn1 74305062 573311842 /nfs/dbraw/zinc/31/18/42/573311842.db2.gz LLVOHYYKSWXXOA-VIFPVBQESA-N 0 0 179.223 0.414 10 0 ACAERN CN1C[C@@H]2CCCC(=O)[C@@H]21 238346885 573311859 /nfs/dbraw/zinc/31/18/59/573311859.db2.gz DRPGWNBJUKSFOU-POYBYMJQSA-N 0 0 139.198 0.670 10 0 ACAERN CO[C@@H]1O[C@@H](CO)CC=C1C 238346256 573311882 /nfs/dbraw/zinc/31/18/82/573311882.db2.gz BECBQPPZQSZHKL-HTQZYQBOSA-N 0 0 158.197 0.686 10 0 ACAERN NC(=O)c1cc(NCCCF)ccn1 308546629 573311885 /nfs/dbraw/zinc/31/18/85/573311885.db2.gz ODFZYBKLVXGTAC-UHFFFAOYSA-N 0 0 197.213 0.952 10 0 ACAERN CN[C@H](NN)c1ccc2ncoc2c1 259413085 573311896 /nfs/dbraw/zinc/31/18/96/573311896.db2.gz XTEPBMFTJNIGRH-SECBINFHSA-N 0 0 192.222 0.509 10 0 ACAERN Nc1c(Cc2cocn2)o[nH]c1=O 74302849 573311922 /nfs/dbraw/zinc/31/19/22/573311922.db2.gz NAUPGIVCCVYCIB-UHFFFAOYSA-N 0 0 181.151 0.541 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)N2CCC[C@@H]12 238346247 573311946 /nfs/dbraw/zinc/31/19/46/573311946.db2.gz MZUVPTMIOXVVPG-BQBZGAKWSA-N 0 0 198.222 0.106 10 0 ACAERN COCc1oncc1N 258001117 573312041 /nfs/dbraw/zinc/31/20/41/573312041.db2.gz ZCMCVSWNAXTMFR-UHFFFAOYSA-N 0 0 128.131 0.403 10 0 ACAERN Cc1ccccc1N(C)C(CO)CO 258626817 573312076 /nfs/dbraw/zinc/31/20/76/573312076.db2.gz DJXRFNFDVXGHTI-UHFFFAOYSA-N 0 0 195.262 0.784 10 0 ACAERN C[C@@]1(C(=O)[O-])CC[NH2+]C12CC2 258627665 573312101 /nfs/dbraw/zinc/31/21/01/573312101.db2.gz XKDDBPYNRPNFDU-ZETCQYMHSA-N 0 0 155.197 0.603 10 0 ACAERN CNc1ccnc(N[C@@H](C)COC)n1 238344732 573312118 /nfs/dbraw/zinc/31/21/18/573312118.db2.gz JAJROGZWMGOXNQ-ZETCQYMHSA-N 0 0 196.254 0.965 10 0 ACAERN CC[C@@H](N[C@@H](C)CCO)C(=O)OC 132450937 573313118 /nfs/dbraw/zinc/31/31/18/573313118.db2.gz LBUIQRGVWJNLCR-JGVFFNPUSA-N 0 0 189.255 0.299 10 0 ACAERN COC(=O)[C@H]1NCCC[C@@H]1C1CC1 238346640 573313131 /nfs/dbraw/zinc/31/31/31/573313131.db2.gz KCNMKFWEBJPBDB-BDAKNGLRSA-N 0 0 183.251 0.938 10 0 ACAERN Cc1coc([C@@H]2CNCCC2=O)n1 74303840 573313132 /nfs/dbraw/zinc/31/31/32/573313132.db2.gz JIRDZTVXARYZAY-SSDOTTSWSA-N 0 0 180.207 0.629 10 0 ACAERN COCCCc1nn(C)cc1N 259415514 573313135 /nfs/dbraw/zinc/31/31/35/573313135.db2.gz XZUPTVAFDGLAHI-UHFFFAOYSA-N 0 0 169.228 0.581 10 0 ACAERN OC[C@H]1CCN(c2cccnc2)C1 82946540 573313138 /nfs/dbraw/zinc/31/31/38/573313138.db2.gz HCBRMEJSZLOGDJ-VIFPVBQESA-N 0 0 178.235 0.900 10 0 ACAERN C[C@@H]1CC[C@@H](C)[C@@H](O)C1=O 198097322 573313161 /nfs/dbraw/zinc/31/31/61/573313161.db2.gz ATWWFYSKQNEJNZ-FSDSQADBSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@H]1CC[C@@H](C)C(=O)[C@@H]1O 198097334 573313173 /nfs/dbraw/zinc/31/31/73/573313173.db2.gz ATWWFYSKQNEJNZ-RRKCRQDMSA-N 0 0 142.198 0.982 10 0 ACAERN CCn1c(C[NH2+]C)cnc1C(=O)[O-] 258253597 573313182 /nfs/dbraw/zinc/31/31/82/573313182.db2.gz RJSOPVSXEWDKSF-UHFFFAOYSA-N 0 0 183.211 0.321 10 0 ACAERN O=C([C@H]1CCOC1)[C@@H]1CCOC1 83716017 573601726 /nfs/dbraw/zinc/60/17/26/573601726.db2.gz WEZRXDSQHGOJPD-OCAPTIKFSA-N 0 0 170.208 0.629 10 0 ACAERN Nc1ncnc([C@H]2CCCO2)n1 83715409 573601729 /nfs/dbraw/zinc/60/17/29/573601729.db2.gz LZBJBVWXWADVBR-RXMQYKEDSA-N 0 0 166.184 0.305 10 0 ACAERN CCc1nc(N)nc([C@@H]2CCOC2)n1 83718853 573601756 /nfs/dbraw/zinc/60/17/56/573601756.db2.gz LZHQPBVYSAXNAD-ZCFIWIBFSA-N 0 0 194.238 0.520 10 0 ACAERN Cc1c(N)nc([C@@H]2CCOC2)[nH]c1=O 83715968 573601766 /nfs/dbraw/zinc/60/17/66/573601766.db2.gz KMRJCJLUCGVSHP-ZCFIWIBFSA-N 0 0 195.222 0.164 10 0 ACAERN Cn1ccnc1C/C=C/C(=O)[O-] 86749105 573601769 /nfs/dbraw/zinc/60/17/69/573601769.db2.gz OFZHYYLKXYPSAU-DUXPYHPUSA-N 0 0 166.180 0.603 10 0 ACAERN Nc1ncccc1[C@@H]([NH3+])[C@H]1CCOC1 83716927 573601807 /nfs/dbraw/zinc/60/18/07/573601807.db2.gz UTPFEILYESGJFE-CBAPKCEASA-N 0 0 193.250 0.700 10 0 ACAERN COC(=O)c1onc(C2CC2)c1N 259525571 573601835 /nfs/dbraw/zinc/60/18/35/573601835.db2.gz XUPWFOCRFJMPII-UHFFFAOYSA-N 0 0 182.179 0.921 10 0 ACAERN Cn1ccnc1C(=O)[C@@H]1CCOC1 83716099 573601851 /nfs/dbraw/zinc/60/18/51/573601851.db2.gz YGOBRPADAGYNCO-SSDOTTSWSA-N 0 0 180.207 0.639 10 0 ACAERN Cc1cc(C[NH3+])nc([C@@H]2CCOC2)n1 83718110 573601857 /nfs/dbraw/zinc/60/18/57/573601857.db2.gz NNQSBYXZDINSAI-MRVPVSSYSA-N 0 0 193.250 0.748 10 0 ACAERN C[C@H](O)c1nc([C@@H]2CCCO2)no1 83715194 573601870 /nfs/dbraw/zinc/60/18/70/573601870.db2.gz RHPAQGKGUPBRCA-WDSKDSINSA-N 0 0 184.195 0.974 10 0 ACAERN CNC(=O)OC1CCC1 117002517 573312684 /nfs/dbraw/zinc/31/26/84/573312684.db2.gz CABRJTLLVAWFBN-UHFFFAOYSA-N 0 0 129.159 0.895 10 0 ACAERN COc1cccc(CN(C)CNN)c1 259082152 573312686 /nfs/dbraw/zinc/31/26/86/573312686.db2.gz MTSIJXSVDBIOOE-UHFFFAOYSA-N 0 0 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74383649 573336967 /nfs/dbraw/zinc/33/69/67/573336967.db2.gz PHTHKLHRNZOPEQ-UHFFFAOYSA-N 0 0 181.239 0.742 10 0 ACAERN Cn1nncc1C(=O)[C@H](O)C(C)(C)C 236176847 573337001 /nfs/dbraw/zinc/33/70/01/573337001.db2.gz OVQAUOZYPUOHNA-QMMMGPOBSA-N 0 0 197.238 0.405 10 0 ACAERN Cn1ccc(CC(=O)[C@@H]2CCOC2)n1 124137002 573337016 /nfs/dbraw/zinc/33/70/16/573337016.db2.gz BQJHNDSQTCWEKT-MRVPVSSYSA-N 0 0 194.234 0.568 10 0 ACAERN CC[C@H](C)N1C[C@H](O)CCC1=O 259426251 573356619 /nfs/dbraw/zinc/35/66/19/573356619.db2.gz NSGZOYNNVWBDPU-JGVFFNPUSA-N 0 0 171.240 0.768 10 0 ACAERN COC(=O)c1nnn2cc(F)ccc12 238367228 573356622 /nfs/dbraw/zinc/35/66/22/573356622.db2.gz XDIWHWFHWZFQHZ-UHFFFAOYSA-N 0 0 195.153 0.655 10 0 ACAERN CO[C@@H]1C[C@H]2C(=O)CC[C@@H]2CO1 238367157 573356630 /nfs/dbraw/zinc/35/66/30/573356630.db2.gz DLBZRETVSNGOPJ-BHNWBGBOSA-N 0 0 170.208 0.975 10 0 ACAERN CSCC[C@H]1CNC(=O)C1 238367331 573356644 /nfs/dbraw/zinc/35/66/44/573356644.db2.gz NHMUDVZLHSUBAD-ZCFIWIBFSA-N 0 0 159.254 0.876 10 0 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190.243 0.206 10 0 ACAERN COCNC(=O)N1CCCCC1 74626607 573356791 /nfs/dbraw/zinc/35/67/91/573356791.db2.gz FSBPZDGRQWGDNJ-UHFFFAOYSA-N 0 0 172.228 0.786 10 0 ACAERN O=C(NCCF)[C@H](O)C1CCCC1 308363098 573356822 /nfs/dbraw/zinc/35/68/22/573356822.db2.gz FRTLFWLUEALWJV-MRVPVSSYSA-N 0 0 189.230 0.623 10 0 ACAERN CC[C@](C)(CNC(=O)[C@H](C)[NH3+])OC 323101443 573356836 /nfs/dbraw/zinc/35/68/36/573356836.db2.gz BZTMJSHQHAUYFH-IONNQARKSA-N 0 0 188.271 0.265 10 0 ACAERN COC(=O)C[C@H](O)CSC 238367502 573356117 /nfs/dbraw/zinc/35/61/17/573356117.db2.gz SCIAJIUZCNQMCN-YFKPBYRVSA-N 0 0 164.226 0.273 10 0 ACAERN COc1ccc(N)c2nccn12 107120202 573356118 /nfs/dbraw/zinc/35/61/18/573356118.db2.gz DACZBIZPBDCQDH-UHFFFAOYSA-N 0 0 163.180 0.925 10 0 ACAERN Cc1nsc(N)c1-c1n[nH]c(=O)[n-]1 86292929 573356155 /nfs/dbraw/zinc/35/61/55/573356155.db2.gz PHEZQTBNEVPVMA-UHFFFAOYSA-N 0 0 197.223 0.112 10 0 ACAERN CC(C)[C@H]1CS(=O)(=O)C[C@H](C)N1 86276836 573356167 /nfs/dbraw/zinc/35/61/67/573356167.db2.gz 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/nfs/dbraw/zinc/35/63/56/573356356.db2.gz XRIWLUUVKRTKRF-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN COC[C@H](O)CC1CC1 82999827 573356413 /nfs/dbraw/zinc/35/64/13/573356413.db2.gz NGGBMDNXRBHJEE-SSDOTTSWSA-N 0 0 130.187 0.794 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+]C1(CO)CCC1 129468223 573356423 /nfs/dbraw/zinc/35/64/23/573356423.db2.gz NAXKFYAQMHIULR-SSDOTTSWSA-N 0 0 187.239 0.354 10 0 ACAERN CC(C)(O)[C@H]1COCCC1=O 107119028 573356477 /nfs/dbraw/zinc/35/64/77/573356477.db2.gz YBMROOBZOVEWAC-LURJTMIESA-N 0 0 158.197 0.363 10 0 ACAERN CN1CC(O)(c2ccncc2)C1 107120375 573356498 /nfs/dbraw/zinc/35/64/98/573356498.db2.gz UPUDTRNUHPNAQJ-UHFFFAOYSA-N 0 0 164.208 0.215 10 0 ACAERN CC(C)n1c(=O)[nH]c(N)c(N=O)c1=O 117614194 573356522 /nfs/dbraw/zinc/35/65/22/573356522.db2.gz DNXYZZOFTCPFFI-UHFFFAOYSA-N 0 0 198.182 0.098 10 0 ACAERN C[N@@H+]1CC[C@](C)(CC(=O)[O-])C1 107118636 573356527 /nfs/dbraw/zinc/35/65/27/573356527.db2.gz MLEQETDUPDCKSA-MRVPVSSYSA-N 0 0 157.213 0.803 10 0 ACAERN 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199.250 0.603 10 0 ACAERN CCOC(=O)C(C)(C)[S@@](C)=O 149532234 573361356 /nfs/dbraw/zinc/36/13/56/573361356.db2.gz KYFUDRBZWRQTFE-NSHDSACASA-N 0 0 178.253 0.707 10 0 ACAERN COC(=O)[C@H](C)n1cc(C=O)cn1 238799041 573361367 /nfs/dbraw/zinc/36/13/67/573361367.db2.gz GOIPNCARIMPUEK-LURJTMIESA-N 0 0 182.179 0.430 10 0 ACAERN Cc1nc(CN(C)[C@H](C)CO)c[nH]1 308364910 573361387 /nfs/dbraw/zinc/36/13/87/573361387.db2.gz HAITUIWPFHIVTF-SSDOTTSWSA-N 0 0 183.255 0.531 10 0 ACAERN Cc1ccoc1CNC(=O)CCCO 308563253 573361398 /nfs/dbraw/zinc/36/13/98/573361398.db2.gz GLWSFDVCPXAAGV-UHFFFAOYSA-N 0 0 197.234 0.977 10 0 ACAERN CCCc1nc([C@H](N)COC)no1 129759790 573361421 /nfs/dbraw/zinc/36/14/21/573361421.db2.gz OUYJJVVINSDUFI-ZCFIWIBFSA-N 0 0 185.227 0.668 10 0 ACAERN CCCC[C@@H](N)C(=O)c1cnn(C)n1 308562947 573361440 /nfs/dbraw/zinc/36/14/40/573361440.db2.gz GICSVMDPKFDZOO-SSDOTTSWSA-N 0 0 196.254 0.515 10 0 ACAERN CCn1cc(N)cc(N)c1=O 258492692 573361454 /nfs/dbraw/zinc/36/14/54/573361454.db2.gz KEZWIUACCHSLBO-UHFFFAOYSA-N 0 0 153.185 0.033 10 0 ACAERN Cc1nc2cc([C@H](N)NN)ccc2[nH]1 259427523 573361484 /nfs/dbraw/zinc/36/14/84/573361484.db2.gz MZQHDPCBXPDIBU-SECBINFHSA-N 0 0 191.238 0.292 10 0 ACAERN CC(C)(O)CCNc1cn[nH]c1 107122252 573360819 /nfs/dbraw/zinc/36/08/19/573360819.db2.gz WAWBSPKCJPLSDN-UHFFFAOYSA-N 0 0 169.228 0.983 10 0 ACAERN CCC(C)(C)c1nc([C@H](N)CO)no1 129739201 573360827 /nfs/dbraw/zinc/36/08/27/573360827.db2.gz KMSHUFPRWAPBDX-ZCFIWIBFSA-N 0 0 199.254 0.749 10 0 ACAERN CCOC(=O)/C=C/C(=O)OCOC 308364274 573360834 /nfs/dbraw/zinc/36/08/34/573360834.db2.gz NIZQTLKKWUJEBM-SNAWJCMRSA-N 0 0 188.179 0.253 10 0 ACAERN CC(C)(C(=O)[O-])[N@H+]1C[C@H]2C[C@H]2C1 107122167 573360853 /nfs/dbraw/zinc/36/08/53/573360853.db2.gz MSVZQOGAJPOVFI-KNVOCYPGSA-N 0 0 169.224 0.801 10 0 ACAERN CCCNC(=O)NCOC 74626584 573360855 /nfs/dbraw/zinc/36/08/55/573360855.db2.gz LRRIQDYDGYXDQF-UHFFFAOYSA-N 0 0 146.190 0.300 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]CC[C@@H]1C1CC1 107122014 573360862 /nfs/dbraw/zinc/36/08/62/573360862.db2.gz DEWWVYVSAKTVFP-HTQZYQBOSA-N 0 0 169.224 0.707 10 0 ACAERN C[C@@H]1[C@H](O)CCCN1C(=O)N(C)C 307131462 573360863 /nfs/dbraw/zinc/36/08/63/573360863.db2.gz GOFPHVSSCHVJPA-HTQZYQBOSA-N 0 0 186.255 0.513 10 0 ACAERN COC[C@@H](O)C(=O)OCC[C@H](C)F 308363453 573360864 /nfs/dbraw/zinc/36/08/64/573360864.db2.gz MWZVWKDCTFAYAW-NKWVEPMBSA-N 0 0 194.202 0.285 10 0 ACAERN CC(C)N[C@@H](CO)C(F)(F)F 107123059 573360875 /nfs/dbraw/zinc/36/08/75/573360875.db2.gz COHBRWUBYKDNPE-YFKPBYRVSA-N 0 0 171.162 0.908 10 0 ACAERN CCCc1nc([C@@H](N)COC)no1 129760016 573360894 /nfs/dbraw/zinc/36/08/94/573360894.db2.gz OUYJJVVINSDUFI-LURJTMIESA-N 0 0 185.227 0.668 10 0 ACAERN OC[C@@H]1CNc2ncccc2O1 107120692 573360898 /nfs/dbraw/zinc/36/08/98/573360898.db2.gz YWMQYACGJMITPM-LURJTMIESA-N 0 0 166.180 0.247 10 0 ACAERN Cc1c2c(nn1C)NCC(=O)N2 107120773 573360912 /nfs/dbraw/zinc/36/09/12/573360912.db2.gz ZZWBRINAAVPSBJ-UHFFFAOYSA-N 0 0 166.184 0.093 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]2CCC[C@@H]2C1 107122017 573360956 /nfs/dbraw/zinc/36/09/56/573360956.db2.gz XVVLJMKKWDIQOL-GJMOJQLCSA-N 0 0 169.224 0.849 10 0 ACAERN Cn1ccc(C[C@H](O)c2ncc[nH]2)n1 124182871 573360998 /nfs/dbraw/zinc/36/09/98/573360998.db2.gz BMZBFPWOEDQYJN-QMMMGPOBSA-N 0 0 192.222 0.419 10 0 ACAERN C[C@@H](CC(=O)[O-])[N@H+]1C[C@H]2C[C@H]2C1 107122137 573361005 /nfs/dbraw/zinc/36/10/05/573361005.db2.gz KQRNQTYORVHFBM-BIIVOSGPSA-N 0 0 169.224 0.801 10 0 ACAERN C/C(=C\CO)[C@@H](C)CO 238368741 573361052 /nfs/dbraw/zinc/36/10/52/573361052.db2.gz KHYFJLXLVHVEFG-ZAXDUSRUSA-N 0 0 130.187 0.553 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](C)[NH+]1CCOCC1 86305756 573361085 /nfs/dbraw/zinc/36/10/85/573361085.db2.gz WRVDCDCVDWSMIK-YUMQZZPRSA-N 0 0 187.239 0.428 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]1C[NH2+]C[C@H]1CCOC1 715278063 573361098 /nfs/dbraw/zinc/36/10/98/573361098.db2.gz NRVHHGLNMUKZBW-IWSPIJDZSA-N 0 0 199.250 0.333 10 0 ACAERN CO[C@H]1C[C@H]2CC[C@@H]1NC2=O 238368930 573361110 /nfs/dbraw/zinc/36/11/10/573361110.db2.gz PUSHKMBRXYUWNH-VQVTYTSYSA-N 0 0 155.197 0.300 10 0 ACAERN C[C@H](c1nc([C@H](N)CO)no1)C1CC1 129745228 573361119 /nfs/dbraw/zinc/36/11/19/573361119.db2.gz GZIZLVDAUYUGEQ-CAHLUQPWSA-N 0 0 197.238 0.575 10 0 ACAERN COc1ccn2ncc(C=O)c2n1 238369414 573361138 /nfs/dbraw/zinc/36/11/38/573361138.db2.gz HUTUHHSKJKTNKE-UHFFFAOYSA-N 0 0 177.163 0.550 10 0 ACAERN C[C@@H]1CCO[C@H]1C(=O)N1CC[C@H](O)C1 124192209 573361164 /nfs/dbraw/zinc/36/11/64/573361164.db2.gz OAQYCZXHBRPXJP-HRDYMLBCSA-N 0 0 199.250 0.005 10 0 ACAERN COC(=O)/C(C)=C\CN1CC(OC)C1 308562738 573361169 /nfs/dbraw/zinc/36/11/69/573361169.db2.gz YLCMMIHZFDPSPL-YWEYNIOJSA-N 0 0 199.250 0.436 10 0 ACAERN O=CNc1cc[nH]c1 117737658 573361189 /nfs/dbraw/zinc/36/11/89/573361189.db2.gz CBIOFCABMQPRBC-UHFFFAOYSA-N 0 0 110.116 0.583 10 0 ACAERN C[C@H](C(=O)[O-])[C@H](C)[N@@H+]1CC[C@H](O)C1 86307672 573361220 /nfs/dbraw/zinc/36/12/20/573361220.db2.gz QMPVMMGVQLNISW-FXQIFTODSA-N 0 0 187.239 0.162 10 0 ACAERN CN1CCCNc2cnn(C)c21 107120914 573361244 /nfs/dbraw/zinc/36/12/44/573361244.db2.gz IGWMMHQAMMEXHC-UHFFFAOYSA-N 0 0 166.228 0.672 10 0 ACAERN CCCNN[C@H]1C(=O)NCC[C@H]1C 308364366 573361248 /nfs/dbraw/zinc/36/12/48/573361248.db2.gz NNKBQFXEFHKZPS-HTQZYQBOSA-N 0 0 185.271 0.015 10 0 ACAERN OC[C@H]1CNc2ncccc2O1 107120690 573361266 /nfs/dbraw/zinc/36/12/66/573361266.db2.gz YWMQYACGJMITPM-ZCFIWIBFSA-N 0 0 166.180 0.247 10 0 ACAERN COCNC(=O)NCc1ccncc1 74626694 573361277 /nfs/dbraw/zinc/36/12/77/573361277.db2.gz XJHDGVRLKHATIZ-UHFFFAOYSA-N 0 0 195.222 0.485 10 0 ACAERN C=CC(=O)NC(C(=O)OC)=C(C)C 238368940 573361278 /nfs/dbraw/zinc/36/12/78/573361278.db2.gz TZPUFZMWYUZQIH-UHFFFAOYSA-N 0 0 183.207 0.756 10 0 ACAERN O=C1NCCN1C[C@H]1CC[C@@H](CO)C1 215177512 573361281 /nfs/dbraw/zinc/36/12/81/573361281.db2.gz AOAWCKDVMNBPRY-DTWKUNHWSA-N 0 0 198.266 0.420 10 0 ACAERN C[C@@H]1CCO[C@H]1C(=O)N1CC(C)(O)C1 124203671 573363702 /nfs/dbraw/zinc/36/37/02/573363702.db2.gz GRJVOTDNUWLZFE-HTQZYQBOSA-N 0 0 199.250 0.005 10 0 ACAERN COC1(OC)CO[C@]1(C)C(C)=O 238361859 573363716 /nfs/dbraw/zinc/36/37/16/573363716.db2.gz BRNKPZXHRXVDAG-SSDOTTSWSA-N 0 0 174.196 0.353 10 0 ACAERN O=C1CO[C@@](O)(C(F)(F)F)C1 117694889 573363732 /nfs/dbraw/zinc/36/37/32/573363732.db2.gz NTGVPULMKNFTSL-SCSAIBSYSA-N 0 0 170.086 0.227 10 0 ACAERN [NH3+]Cc1cc2cnc(C(=O)[O-])cn2c1 258007830 573363733 /nfs/dbraw/zinc/36/37/33/573363733.db2.gz MMMGVJWOHUPSPK-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN O=c1[nH]c2cscc2[nH]1 117709014 573363759 /nfs/dbraw/zinc/36/37/59/573363759.db2.gz LIKMRBJSBUADIU-UHFFFAOYSA-N 0 0 140.167 0.918 10 0 ACAERN C[NH+](C)CCn1cncc1C(=O)[O-] 82326574 573363776 /nfs/dbraw/zinc/36/37/76/573363776.db2.gz RPHZIEDRBRZWHT-UHFFFAOYSA-N 0 0 183.211 0.143 10 0 ACAERN Nc1nccc(C(=O)NC2CCC2)n1 258007682 573363793 /nfs/dbraw/zinc/36/37/93/573363793.db2.gz ZVMTUEZPTHAKBU-UHFFFAOYSA-N 0 0 192.222 0.341 10 0 ACAERN COC1(OC)CCC(=O)[C@@]1(C)N 238360479 573363796 /nfs/dbraw/zinc/36/37/96/573363796.db2.gz FXAVICRHMIJILS-SSDOTTSWSA-N 0 0 173.212 0.056 10 0 ACAERN CSc1ncc(CO)c(C=O)n1 238362311 573363810 /nfs/dbraw/zinc/36/38/10/573363810.db2.gz UNADNINDFSBGJM-UHFFFAOYSA-N 0 0 184.220 0.503 10 0 ACAERN C[C@@H]([C@@H](C)C(=O)[O-])[NH+]1CCC(=O)CC1 86306751 573363067 /nfs/dbraw/zinc/36/30/67/573363067.db2.gz RFAJOJDVEQGMPR-SFYZADRCSA-N 0 0 199.250 0.761 10 0 ACAERN OC[C@H]1COc2ccc(F)cc2N1 107129146 573363075 /nfs/dbraw/zinc/36/30/75/573363075.db2.gz KHSHBLFFZWUAEN-ZETCQYMHSA-N 0 0 183.182 0.991 10 0 ACAERN CCO[C@@H](C)C(=O)Nn1cccc1 308368579 573363077 /nfs/dbraw/zinc/36/30/77/573363077.db2.gz PEGGANPPYIASFN-QMMMGPOBSA-N 0 0 182.223 0.983 10 0 ACAERN CO[C@@H]1C=CC2=N[C@@H](C)C(=O)NC2=C1 238361045 573363106 /nfs/dbraw/zinc/36/31/06/573363106.db2.gz JNLXGWPJHOILCQ-NKWVEPMBSA-N 0 0 192.218 0.414 10 0 ACAERN C[C@@H](ON)C(=O)NCC1CC=CC1 717374222 573363114 /nfs/dbraw/zinc/36/31/14/573363114.db2.gz IUFONCZVAQRITQ-SSDOTTSWSA-N 0 0 184.239 0.348 10 0 ACAERN O=C1CO[C@@H]([C@@H]2CCSC2)CN1 258315000 573363121 /nfs/dbraw/zinc/36/31/21/573363121.db2.gz JYTVPNHJKLWGDN-RNFRBKRXSA-N 0 0 187.264 0.255 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH+]1CCC(=O)CC1 86306745 573363134 /nfs/dbraw/zinc/36/31/34/573363134.db2.gz RFAJOJDVEQGMPR-JGVFFNPUSA-N 0 0 199.250 0.761 10 0 ACAERN CNC(=S)NC(=N)c1ccncc1 238361675 573363135 /nfs/dbraw/zinc/36/31/35/573363135.db2.gz OOYQCCKSAXRUKI-UHFFFAOYSA-N 0 0 194.263 0.501 10 0 ACAERN C[C@@H]([C@@H](C)C(=O)[O-])[N@@H+]1CC[C@H](O)C1 86307673 573363151 /nfs/dbraw/zinc/36/31/51/573363151.db2.gz QMPVMMGVQLNISW-CSMHCCOUSA-N 0 0 187.239 0.162 10 0 ACAERN Cc1nc2cc([C@@H](N)NN)ccc2[nH]1 259427525 573363154 /nfs/dbraw/zinc/36/31/54/573363154.db2.gz MZQHDPCBXPDIBU-VIFPVBQESA-N 0 0 191.238 0.292 10 0 ACAERN COc1ccc2c(c1)C(=O)N[C@H]2O 238361618 573363202 /nfs/dbraw/zinc/36/32/02/573363202.db2.gz PXSPCXNBSIRDPB-QMMMGPOBSA-N 0 0 179.175 0.430 10 0 ACAERN CC[C@H](C)NC(=O)Cc1nc(C)no1 74639083 573363239 /nfs/dbraw/zinc/36/32/39/573363239.db2.gz ICMNEFLYLCTHEU-LURJTMIESA-N 0 0 197.238 0.835 10 0 ACAERN COC(=O)[C@H]1COCc2oc(C)nc21 259609566 573363253 /nfs/dbraw/zinc/36/32/53/573363253.db2.gz MRNODHGDTGVUBF-LURJTMIESA-N 0 0 197.190 0.770 10 0 ACAERN N[C@H](CO)c1noc(CC2CC2)n1 129738341 573363263 /nfs/dbraw/zinc/36/32/63/573363263.db2.gz YZRPPEZJMITLFA-ZCFIWIBFSA-N 0 0 183.211 0.014 10 0 ACAERN COCCCC(=O)OCCC(C)=O 308368977 573363275 /nfs/dbraw/zinc/36/32/75/573363275.db2.gz PLNSFASODXREHW-UHFFFAOYSA-N 0 0 188.223 0.935 10 0 ACAERN COC1(OC)CO[C@@]1(C)C(C)=O 238361816 573363278 /nfs/dbraw/zinc/36/32/78/573363278.db2.gz BRNKPZXHRXVDAG-ZETCQYMHSA-N 0 0 174.196 0.353 10 0 ACAERN C[C@H]1C(=O)NCC2(CCCC2)C1=O 107128182 573363281 /nfs/dbraw/zinc/36/32/81/573363281.db2.gz JBTYQBFKSCKZON-SSDOTTSWSA-N 0 0 181.235 0.882 10 0 ACAERN C[C@@H](C(=O)[O-])[C@@H](C)[N@@H+]1CC[C@@H](O)C1 86310835 573363307 /nfs/dbraw/zinc/36/33/07/573363307.db2.gz QMPVMMGVQLNISW-BWZBUEFSSA-N 0 0 187.239 0.162 10 0 ACAERN CCCNC(=O)NCC(C)=O 83021782 573363341 /nfs/dbraw/zinc/36/33/41/573363341.db2.gz HHWGWQQMNVCNOY-UHFFFAOYSA-N 0 0 158.201 0.285 10 0 ACAERN CCSC(=O)c1ccnc(N)n1 258007578 573363400 /nfs/dbraw/zinc/36/34/00/573363400.db2.gz ZTFAWQQUWKYLRP-UHFFFAOYSA-N 0 0 183.236 0.952 10 0 ACAERN CO[C@H]1C(=O)C2CC1C2 238360947 573363438 /nfs/dbraw/zinc/36/34/38/573363438.db2.gz NEXOSYXMXBSETF-KGMSYRRLSA-N 0 0 126.155 0.610 10 0 ACAERN CC/C=C/C(=O)N(C)[C@@H](C)C(N)=O 308368523 573363476 /nfs/dbraw/zinc/36/34/76/573363476.db2.gz PCWORNPULOAJKN-XPPMVYLVSA-N 0 0 184.239 0.285 10 0 ACAERN NC(=O)c1ccc2ocnc2c1 117754362 573363494 /nfs/dbraw/zinc/36/34/94/573363494.db2.gz DEYNNQVBVKSMPV-UHFFFAOYSA-N 0 0 162.148 0.927 10 0 ACAERN CCC[C@H](C)c1nc([C@@H](N)CO)no1 129749502 573363525 /nfs/dbraw/zinc/36/35/25/573363525.db2.gz FHUDCKOIZCOISK-BQBZGAKWSA-N 0 0 199.254 0.965 10 0 ACAERN O=C(COCCO)Nc1ccccc1 74641871 573363553 /nfs/dbraw/zinc/36/35/53/573363553.db2.gz WVRKMVVWHWBCHU-UHFFFAOYSA-N 0 0 195.218 0.634 10 0 ACAERN CCC(C)(C)c1nc([C@@H](N)CO)no1 129739384 573363554 /nfs/dbraw/zinc/36/35/54/573363554.db2.gz KMSHUFPRWAPBDX-LURJTMIESA-N 0 0 199.254 0.749 10 0 ACAERN COC(=O)[C@H]1[C@@H](O)CC[C@H]1C 238361938 573363555 /nfs/dbraw/zinc/36/35/55/573363555.db2.gz OJXGQWMKYPAPQJ-DSYKOEDSSA-N 0 0 158.197 0.566 10 0 ACAERN Cc1noc(CC(=O)N2CCCC2)n1 74639085 573363578 /nfs/dbraw/zinc/36/35/78/573363578.db2.gz RPXKVVNMAGFVQU-UHFFFAOYSA-N 0 0 195.222 0.543 10 0 ACAERN CCO[C@@H]1C[C@H]1NC(=O)C(C)(F)F 308368959 573363600 /nfs/dbraw/zinc/36/36/00/573363600.db2.gz PKXANEOJFSIJCS-PHDIDXHHSA-N 0 0 193.193 0.935 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH+](C)C 86306082 573363614 /nfs/dbraw/zinc/36/36/14/573363614.db2.gz NJMVABACDZSIAD-NTSWFWBYSA-N 0 0 145.202 0.657 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H](C)[NH+]1CC(C)(O)C1 86310774 573363641 /nfs/dbraw/zinc/36/36/41/573363641.db2.gz SEMOMAUQOQLNTK-NKWVEPMBSA-N 0 0 187.239 0.162 10 0 ACAERN COC(=O)c1ncc(N)c(C)n1 238360550 573363642 /nfs/dbraw/zinc/36/36/42/573363642.db2.gz VSABRXVQBDUWRL-UHFFFAOYSA-N 0 0 167.168 0.154 10 0 ACAERN COc1cccnc1CNC#N 238380062 573363688 /nfs/dbraw/zinc/36/36/88/573363688.db2.gz CVPYYZSYGCFPQP-UHFFFAOYSA-N 0 0 163.180 0.661 10 0 ACAERN CSc1ncc(CO)c(CO)n1 238362330 573363695 /nfs/dbraw/zinc/36/36/95/573363695.db2.gz LYHQKGNYTBKTTL-UHFFFAOYSA-N 0 0 186.236 0.183 10 0 ACAERN O=C1CC(=O)N[C@H](c2ccccn2)C1 107134321 573368902 /nfs/dbraw/zinc/36/89/02/573368902.db2.gz XLESBFLCCZKXJG-VIFPVBQESA-N 0 0 190.202 0.602 10 0 ACAERN CO[C@@]1(C)NC(=O)N=NC1C 238380195 573368923 /nfs/dbraw/zinc/36/89/23/573368923.db2.gz ZXBJYOHGKYHBRW-ZCFIWIBFSA-N 0 0 157.173 0.038 10 0 ACAERN C/C=C(\C)[C@@H](O)[C@@H](C)CO 220070195 573368935 /nfs/dbraw/zinc/36/89/35/573368935.db2.gz IUZSAJIBNRPCKJ-VJYOWIMYSA-N 0 0 144.214 0.942 10 0 ACAERN COC(=O)[C@@H](C)NOCC(C)C 133112876 573368940 /nfs/dbraw/zinc/36/89/40/573368940.db2.gz ONYCSNVOUYXXPM-SSDOTTSWSA-N 0 0 175.228 0.725 10 0 ACAERN COC[C@@H]([NH2+]CCC(F)F)C(=O)[O-] 308374347 573369023 /nfs/dbraw/zinc/36/90/23/573369023.db2.gz MOQOFGRFILZXGW-RXMQYKEDSA-N 0 0 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/nfs/dbraw/zinc/40/95/77/573409577.db2.gz XDXOCLRLMYKTEG-SSDOTTSWSA-N 0 0 172.228 0.784 10 0 ACAERN COC(=O)C1=CN(C)[C@H](O)CC1 238381998 573409583 /nfs/dbraw/zinc/40/95/83/573409583.db2.gz VVLOSHWNKHCHRD-SSDOTTSWSA-N 0 0 171.196 0.087 10 0 ACAERN CCn1ccnc1C(F)(F)CN 259527777 573606525 /nfs/dbraw/zinc/60/65/25/573606525.db2.gz AWDJSFZGLAZELM-UHFFFAOYSA-N 0 0 175.182 0.954 10 0 ACAERN N[C@@]1(C(=O)[O-])CCC[N@@H+]2CCCC[C@H]21 107434625 573606532 /nfs/dbraw/zinc/60/65/32/573606532.db2.gz FCZLFVQKJVFOHM-WPRPVWTQSA-N 0 0 198.266 0.417 10 0 ACAERN CCSCC[NH2+]C1(C(=O)[O-])CC1 129888759 573408971 /nfs/dbraw/zinc/40/89/71/573408971.db2.gz RUKUCUPKVHNNLB-UHFFFAOYSA-N 0 0 189.280 0.946 10 0 ACAERN CCO[N-]C(=O)[C@]1(C)CCC[NH2+]1 83116612 573408988 /nfs/dbraw/zinc/40/89/88/573408988.db2.gz ONRMHFXPDVOOCG-QMMMGPOBSA-N 0 0 172.228 0.196 10 0 ACAERN C[C@@H]1[NH2+]CCCC[C@H]1C(=O)[O-] 238389343 573409005 /nfs/dbraw/zinc/40/90/05/573409005.db2.gz WQYUZUGDIHQHAR-NKWVEPMBSA-N 0 0 157.213 0.849 10 0 ACAERN Cc1ccc2nnc(CCO)n2c1 257811124 573409085 /nfs/dbraw/zinc/40/90/85/573409085.db2.gz AWAHXCWWRZABJM-UHFFFAOYSA-N 0 0 177.207 0.573 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CCC[C@@H]1N1CCCC1 107188735 573409091 /nfs/dbraw/zinc/40/90/91/573409091.db2.gz CCICOSSUKKJNBU-DTWKUNHWSA-N 0 0 198.266 0.287 10 0 ACAERN CC(C)NC(=O)Nc1ccc[nH]c1=O 74903833 573409092 /nfs/dbraw/zinc/40/90/92/573409092.db2.gz LSVLYXYZISLPKL-UHFFFAOYSA-N 0 0 195.222 0.905 10 0 ACAERN Cc1ccnc([C@H]2CN(C)CCN2)n1 259097040 573409132 /nfs/dbraw/zinc/40/91/32/573409132.db2.gz NIXBTHVKMIQNQZ-SECBINFHSA-N 0 0 192.266 0.361 10 0 ACAERN CCCNC(=O)NCCc1cocn1 74903382 573409154 /nfs/dbraw/zinc/40/91/54/573409154.db2.gz RXIOWBAQBKIBGR-UHFFFAOYSA-N 0 0 197.238 0.926 10 0 ACAERN CCCNC(=O)NCCc1cc[nH]n1 74904437 573409167 /nfs/dbraw/zinc/40/91/67/573409167.db2.gz OJSJAMWANPJUIZ-UHFFFAOYSA-N 0 0 196.254 0.661 10 0 ACAERN CC(C)CC1=CC(=O)OC1O 118527047 573409209 /nfs/dbraw/zinc/40/92/09/573409209.db2.gz LFQXPPGKRWDDIS-MRVPVSSYSA-N 0 0 156.181 0.834 10 0 ACAERN CC(C)NC(=O)Nc1ccc(=O)[nH]c1 74903640 573409222 /nfs/dbraw/zinc/40/92/22/573409222.db2.gz MKCFSDMNHWAUPB-UHFFFAOYSA-N 0 0 195.222 0.905 10 0 ACAERN C[C@H](CC[NH+]1CC=CC1)C(=O)[O-] 129889041 573409224 /nfs/dbraw/zinc/40/92/24/573409224.db2.gz BGTNDLPLFXRKPQ-MRVPVSSYSA-N 0 0 169.224 0.969 10 0 ACAERN C[C@@H](CO)NC(=O)C1[C@H]2CCCC[C@@H]12 133481990 573409249 /nfs/dbraw/zinc/40/92/49/573409249.db2.gz LUHYLCVJOLWYOV-IZJGZUANSA-N 0 0 197.278 0.920 10 0 ACAERN CCCNC(=O)N1CCN(C)[C@@H](C)C1 74901733 573409257 /nfs/dbraw/zinc/40/92/57/573409257.db2.gz LKSPXLXGTYTJRJ-VIFPVBQESA-N 0 0 199.298 0.742 10 0 ACAERN CCc1[nH]oc(=O)c1C 107217262 573409259 /nfs/dbraw/zinc/40/92/59/573409259.db2.gz UUMHYHWMAKMUIA-UHFFFAOYSA-N 0 0 127.143 0.839 10 0 ACAERN NC(=O)Cc1cncc2ccoc12 118472585 573409319 /nfs/dbraw/zinc/40/93/19/573409319.db2.gz XKKZXNZQYIDJDS-UHFFFAOYSA-N 0 0 176.175 0.856 10 0 ACAERN COC(=O)[C@@H]1C(=O)CC[C@H]1/C=C/CO 308577684 573409386 /nfs/dbraw/zinc/40/93/86/573409386.db2.gz 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573410900 /nfs/dbraw/zinc/41/09/00/573410900.db2.gz DCDLMKAPKVVBEZ-RFZPGFLSSA-N 0 0 188.054 0.992 10 0 ACAERN C[C@@H]1OCCN1C(=O)c1cnccn1 74901249 573410909 /nfs/dbraw/zinc/41/09/09/573410909.db2.gz HSWQSBQMFMHWNJ-ZETCQYMHSA-N 0 0 193.206 0.295 10 0 ACAERN CO[C@@H]1C=C[C@H](O)[C@@H](C)O1 238382794 573410926 /nfs/dbraw/zinc/41/09/26/573410926.db2.gz BPAHQTJCFQUBHC-VQVTYTSYSA-N 0 0 144.170 0.295 10 0 ACAERN O=C([O-])[C@H]1CC[C@H](N2CCCC2)C[NH2+]1 107188724 573410935 /nfs/dbraw/zinc/41/09/35/573410935.db2.gz AMZKLNZYBADSNU-DTWKUNHWSA-N 0 0 198.266 0.287 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CCC[C@@H]1N1CCCC1 107188731 573410950 /nfs/dbraw/zinc/41/09/50/573410950.db2.gz CCICOSSUKKJNBU-IUCAKERBSA-N 0 0 198.266 0.287 10 0 ACAERN C[C@@H](CO)c1ccc(CO)cc1O 238382328 573410951 /nfs/dbraw/zinc/41/09/51/573410951.db2.gz QOHXGIFTUIWUKS-ZETCQYMHSA-N 0 0 182.219 0.980 10 0 ACAERN C[C@H](O)NC(=O)OC(C)(C)C 78279012 573410954 /nfs/dbraw/zinc/41/09/54/573410954.db2.gz FZMZNAWBMQKJRL-YFKPBYRVSA-N 0 0 161.201 0.849 10 0 ACAERN CCN(CC)C(=O)c1nc(C)no1 308385608 573410225 /nfs/dbraw/zinc/41/02/25/573410225.db2.gz WTFBDTNZYDRQRP-UHFFFAOYSA-N 0 0 183.211 0.860 10 0 ACAERN CCN1C(=O)[C@H]2CCC(=O)C[C@@H]2C1=O 257811094 573410259 /nfs/dbraw/zinc/41/02/59/573410259.db2.gz AYEPFADIAZJXTE-YUMQZZPRSA-N 0 0 195.218 0.361 10 0 ACAERN CSc1cc(C=O)nn1C 118563804 573410263 /nfs/dbraw/zinc/41/02/63/573410263.db2.gz KFQARAGCHSPJAF-UHFFFAOYSA-N 0 0 156.210 0.955 10 0 ACAERN Cc1nc2c(N)c(C)[nH]n2n1 118496110 573410295 /nfs/dbraw/zinc/41/02/95/573410295.db2.gz SPDMLMRNVKOPFP-UHFFFAOYSA-N 0 0 151.173 0.256 10 0 ACAERN CO[N-]C(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1 83116432 573410297 /nfs/dbraw/zinc/41/02/97/573410297.db2.gz MBECZKNVMUNNFS-VGMNWLOBSA-N 0 0 198.266 0.585 10 0 ACAERN CO[C@]1(CC(C)=O)C=CC(=O)O1 238382061 573410298 /nfs/dbraw/zinc/41/02/98/573410298.db2.gz CLXMOCYUWJVAOQ-MRVPVSSYSA-N 0 0 170.164 0.421 10 0 ACAERN C[C@@H]1OCCN1C(=O)c1ccccn1 74901247 573410348 /nfs/dbraw/zinc/41/03/48/573410348.db2.gz 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/nfs/dbraw/zinc/41/04/23/573410423.db2.gz GFPRBIKGJJRCKO-CSMHCCOUSA-N 0 0 186.255 0.142 10 0 ACAERN Cc1nc2cc[nH]n2n1 118503831 573410527 /nfs/dbraw/zinc/41/05/27/573410527.db2.gz PJAKDGBANXXCFX-UHFFFAOYSA-N 0 0 122.131 0.366 10 0 ACAERN CO[N-]C(=O)[C@@]1([NH3+])CCC[C@@H](C)C1 83116486 573410546 /nfs/dbraw/zinc/41/05/46/573410546.db2.gz KHKSNHWOANLPGS-VXNVDRBHSA-N 0 0 186.255 0.572 10 0 ACAERN C[C@@H](O)CC[C@H]1CCOC1=O 238381060 573410569 /nfs/dbraw/zinc/41/05/69/573410569.db2.gz CWHVTSVQPSLHDL-RQJHMYQMSA-N 0 0 158.197 0.711 10 0 ACAERN COC(=O)[C@H](N)c1c(C)n[nH]c1C 83116970 573410614 /nfs/dbraw/zinc/41/06/14/573410614.db2.gz PTHTXJCXTJKKQD-SSDOTTSWSA-N 0 0 183.211 0.199 10 0 ACAERN CC[S@](=O)C(F)F 114572158 573410633 /nfs/dbraw/zinc/41/06/33/573410633.db2.gz LQVDOERJNHLFHX-SSDOTTSWSA-N 0 0 128.143 0.978 10 0 ACAERN COC(=O)[C@@H]1C(=O)CC[C@H]1/C=C\CO 308577685 573410636 /nfs/dbraw/zinc/41/06/36/573410636.db2.gz IILTZRUNVHWBCO-WKOZCWFTSA-N 0 0 198.218 0.303 10 0 ACAERN CN1CC2=NOC(=O)C2C1 107217842 573410694 /nfs/dbraw/zinc/41/06/94/573410694.db2.gz HONWGGDNTAKDBV-UHFFFAOYSA-N 0 0 140.142 0.326 10 0 ACAERN COc1nc2c(c(OC)n1)CCCN2 238381418 573410699 /nfs/dbraw/zinc/41/06/99/573410699.db2.gz VCRVWPDPFLXOKC-UHFFFAOYSA-N 0 0 195.222 0.852 10 0 ACAERN C[C@@H](CO)[C@H]1OC(C)(C)[NH2+][C@@H]1C 238381389 573410705 /nfs/dbraw/zinc/41/07/05/573410705.db2.gz GMSXZDYCJOHCIS-XLPZGREQSA-N 0 0 173.256 0.728 10 0 ACAERN CCOC(=O)NCc1cncnc1N 308578502 573410706 /nfs/dbraw/zinc/41/07/06/573410706.db2.gz OAEOOHWPGLGVLK-UHFFFAOYSA-N 0 0 196.210 0.305 10 0 ACAERN CCn1ncnc1[C@H](O)C[C@@H](C)OC 308577628 573410719 /nfs/dbraw/zinc/41/07/19/573410719.db2.gz IGBDTWFTVYAUDH-HTQZYQBOSA-N 0 0 199.254 0.756 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccccc1N 238382676 573410727 /nfs/dbraw/zinc/41/07/27/573410727.db2.gz PUSRMSFOPMIUDH-JTQLQIEISA-N 0 0 194.234 0.616 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](N2CCCC2)C[NH2+]1 107188726 573410734 /nfs/dbraw/zinc/41/07/34/573410734.db2.gz AMZKLNZYBADSNU-BDAKNGLRSA-N 0 0 198.266 0.287 10 0 ACAERN C[C@H]1OCCN1C(=O)c1ccccn1 74901246 573410740 /nfs/dbraw/zinc/41/07/40/573410740.db2.gz ZVIKEFJLLXJLTK-MRVPVSSYSA-N 0 0 192.218 0.900 10 0 ACAERN C[C@H]1NCc2c1noc2N 107217651 573410772 /nfs/dbraw/zinc/41/07/72/573410772.db2.gz IJXIWENNRGASAT-GSVOUGTGSA-N 0 0 139.158 0.421 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccc(N)nc1 238381220 573410779 /nfs/dbraw/zinc/41/07/79/573410779.db2.gz CIIBNNSBSXCMBW-VIFPVBQESA-N 0 0 195.222 0.011 10 0 ACAERN O=C([O-])[C@H]1CC[C@@H](N2CCCC2)C[NH2+]1 107188722 573410781 /nfs/dbraw/zinc/41/07/81/573410781.db2.gz AMZKLNZYBADSNU-RKDXNWHRSA-N 0 0 198.266 0.287 10 0 ACAERN CCCNC(=O)N1CCOC1 74905228 573410792 /nfs/dbraw/zinc/41/07/92/573410792.db2.gz YOPGOQFZUAQKKI-UHFFFAOYSA-N 0 0 158.201 0.396 10 0 ACAERN C[C@@H](CO)NC(=O)C1[C@H]2CCC[C@@H]12 133482774 573410794 /nfs/dbraw/zinc/41/07/94/573410794.db2.gz TZZPHARCVQEJBS-VTBDLZGYSA-N 0 0 183.251 0.530 10 0 ACAERN CSCn1c(=O)cc(C)[nH]c1=O 238381419 573410815 /nfs/dbraw/zinc/41/08/15/573410815.db2.gz MYGTZRICAAIUTP-UHFFFAOYSA-N 0 0 186.236 0.166 10 0 ACAERN C[NH2+][C@H](CNc1cccnc1)C(=O)[O-] 259102344 573410832 /nfs/dbraw/zinc/41/08/32/573410832.db2.gz OIRLPLJUVBOPIW-MRVPVSSYSA-N 0 0 195.222 0.166 10 0 ACAERN COCCCN(C)CC(F)(F)CO 308387722 573418049 /nfs/dbraw/zinc/41/80/49/573418049.db2.gz XVZFKFBFECBCEM-UHFFFAOYSA-N 0 0 197.225 0.582 10 0 ACAERN Cc1ccc(OCCC(N)=O)c(N)n1 50441018 573418055 /nfs/dbraw/zinc/41/80/55/573418055.db2.gz KSJTUDXRYOZXNQ-UHFFFAOYSA-N 0 0 195.222 0.226 10 0 ACAERN CCC[C@H](OC)[C@@H](O)c1ncnn1C 308580593 573418062 /nfs/dbraw/zinc/41/80/62/573418062.db2.gz JQVJJPIFOYKSSI-JGVFFNPUSA-N 0 0 199.254 0.664 10 0 ACAERN CC[C@@H]1[NH2+]Cc2c1[n-][nH]c2=O 107219201 573418069 /nfs/dbraw/zinc/41/80/69/573418069.db2.gz YXGDVQVKCOSOOD-YFKPBYRVSA-N 0 0 153.185 0.257 10 0 ACAERN CC[C@]1(C)NCN([C@H]2C[C@@H]2C)C1=O 124311970 573418072 /nfs/dbraw/zinc/41/80/72/573418072.db2.gz MTXLODZVZSLPPA-NRPADANISA-N 0 0 182.267 0.953 10 0 ACAERN CC(=O)[C@H](C)c1cc(N)n[nH]1 107219106 573418088 /nfs/dbraw/zinc/41/80/88/573418088.db2.gz RXMFRWJYGWDUPV-BYPYZUCNSA-N 0 0 153.185 0.684 10 0 ACAERN C[C@@H](C[NH3+])c1cc(=O)n(C)[n-]1 107220211 573418095 /nfs/dbraw/zinc/41/80/95/573418095.db2.gz QMIHQINAQSPUFN-YFKPBYRVSA-N 0 0 155.201 0.188 10 0 ACAERN CCNC1=N[C@@H](C(CC)CC)C(=O)N1 133585975 573417293 /nfs/dbraw/zinc/41/72/93/573417293.db2.gz JEIWZXQLSCLNDR-QMMMGPOBSA-N 0 0 197.282 0.887 10 0 ACAERN CS[C@@H](C)[C@@H](O)CO 238384209 573417322 /nfs/dbraw/zinc/41/73/22/573417322.db2.gz QSNKUALDVDOWAR-WHFBIAKZSA-N 0 0 136.216 0.091 10 0 ACAERN NOCc1cc(F)c2c(c1)CC(=O)N2 258019121 573417324 /nfs/dbraw/zinc/41/73/24/573417324.db2.gz IAERIHRLWPMBSW-UHFFFAOYSA-N 0 0 196.181 0.711 10 0 ACAERN CC(=O)CCc1cc(N)on1 107219482 573417340 /nfs/dbraw/zinc/41/73/40/573417340.db2.gz IOWQWKVGUUGEGA-UHFFFAOYSA-N 0 0 154.169 0.778 10 0 ACAERN COCCC(=O)C1(O)CCCC1 686243525 573417343 /nfs/dbraw/zinc/41/73/43/573417343.db2.gz WVVZEWCNQLOKSI-UHFFFAOYSA-N 0 0 172.224 0.897 10 0 ACAERN CC(C)C[C@H]1NC(=O)N[C@H]1CO 215193437 573417385 /nfs/dbraw/zinc/41/73/85/573417385.db2.gz QKKFYMZFHJRCII-RQJHMYQMSA-N 0 0 172.228 0.075 10 0 ACAERN Cc1nc2c(c(=O)[nH]1)COC2 107218771 573417390 /nfs/dbraw/zinc/41/73/90/573417390.db2.gz HQBJWFQKIWWGEM-UHFFFAOYSA-N 0 0 152.153 0.521 10 0 ACAERN COC(=O)[C@@](C)(N)c1ncccc1F 238383988 573417414 /nfs/dbraw/zinc/41/74/14/573417414.db2.gz LWQKXNHIFGQJGK-VIFPVBQESA-N 0 0 198.197 0.568 10 0 ACAERN CO[C@H]1C[NH2+]C[C@@H]1CCC(=O)[O-] 257810735 573417445 /nfs/dbraw/zinc/41/74/45/573417445.db2.gz ARDKVYDTKLXJKH-BQBZGAKWSA-N 0 0 173.212 0.086 10 0 ACAERN OCC[C@@H](CO)Nc1ccccn1 258646332 573417462 /nfs/dbraw/zinc/41/74/62/573417462.db2.gz GDQRXYZDVICWOT-QMMMGPOBSA-N 0 0 182.223 0.237 10 0 ACAERN Cc1nnc([C@@H](C)NCC(C)(C)O)o1 308580545 573417488 /nfs/dbraw/zinc/41/74/88/573417488.db2.gz OXAWKJPJPCWEHJ-ZCFIWIBFSA-N 0 0 199.254 0.800 10 0 ACAERN CC[C@H]1[NH2+]Cc2c1[n-][nH]c2=O 107219198 573417490 /nfs/dbraw/zinc/41/74/90/573417490.db2.gz YXGDVQVKCOSOOD-RXMQYKEDSA-N 0 0 153.185 0.257 10 0 ACAERN C/C=C\CN1CCO[C@@H](C(=O)OC)C1 308386663 573417505 /nfs/dbraw/zinc/41/75/05/573417505.db2.gz DXFDJWNDLKPRDG-ZBJFTSOASA-N 0 0 199.250 0.436 10 0 ACAERN CC(C)[C@H]1[C@H](CO)NC(=O)N1C 215193288 573417516 /nfs/dbraw/zinc/41/75/16/573417516.db2.gz JSHCXAWREVTHPN-BQBZGAKWSA-N 0 0 172.228 0.027 10 0 ACAERN COC1(OC)C=CC2=NC[C@@H](O)C2=C1 238384030 573417517 /nfs/dbraw/zinc/41/75/17/573417517.db2.gz HHBUZBBNGLNWRQ-SECBINFHSA-N 0 0 195.218 0.287 10 0 ACAERN CCc1c2c(nn1C)CNC2 107218729 573417534 /nfs/dbraw/zinc/41/75/34/573417534.db2.gz RYNHMNYJRZTEJD-UHFFFAOYSA-N 0 0 151.213 0.586 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1C[NH2+]CCCCO 715279699 573417538 /nfs/dbraw/zinc/41/75/38/573417538.db2.gz XRRORLGISHKFNX-YUMQZZPRSA-N 0 0 187.239 0.069 10 0 ACAERN COC1(OC)CC[C@H]2C[C@]21CO 238384282 573417583 /nfs/dbraw/zinc/41/75/83/573417583.db2.gz QIBUJUUTCUCOCK-YUMQZZPRSA-N 0 0 172.224 0.768 10 0 ACAERN COC[C@H](C)C(=O)O[C@@H]1CCOC1 308388169 573417648 /nfs/dbraw/zinc/41/76/48/573417648.db2.gz YHKMNTBSKYBOAI-JGVFFNPUSA-N 0 0 188.223 0.601 10 0 ACAERN CC(=O)[C@H](C)c1cc(=O)[nH][nH]1 107219510 573417660 /nfs/dbraw/zinc/41/76/60/573417660.db2.gz QIGCXGYGSHMTSZ-BYPYZUCNSA-N 0 0 154.169 0.396 10 0 ACAERN CCC[C@@H](O)CNc1ncnc(N)n1 308579631 573417693 /nfs/dbraw/zinc/41/76/93/573417693.db2.gz JENDVXABVRBJQB-ZCFIWIBFSA-N 0 0 197.242 0.027 10 0 ACAERN C[NH2+]Cc1ncc2ccc(O)cn12 258335694 573417710 /nfs/dbraw/zinc/41/77/10/573417710.db2.gz QDBQERVTSUSJNH-UHFFFAOYSA-N 0 0 177.207 0.759 10 0 ACAERN Cc1nnc([C@H](C)NCC(C)(C)O)o1 308580543 573417716 /nfs/dbraw/zinc/41/77/16/573417716.db2.gz OXAWKJPJPCWEHJ-LURJTMIESA-N 0 0 199.254 0.800 10 0 ACAERN C[C@@H](CO)n1cc(C=O)cn1 238383005 573417717 /nfs/dbraw/zinc/41/77/17/573417717.db2.gz TXKPZYMNCWOTSZ-LURJTMIESA-N 0 0 154.169 0.249 10 0 ACAERN COC(=O)[C@@](C)(N)c1ccnc(F)c1 238383090 573417723 /nfs/dbraw/zinc/41/77/23/573417723.db2.gz AJERTOVNSDCNEC-VIFPVBQESA-N 0 0 198.197 0.568 10 0 ACAERN O=C1N[C@H](CO)[C@@H](C2CCCCC2)N1 215200001 573417744 /nfs/dbraw/zinc/41/77/44/573417744.db2.gz QPPWFRXNCOWQDG-RKDXNWHRSA-N 0 0 198.266 0.609 10 0 ACAERN C[C@H]1OCC[C@H]1CN1CCC(=O)C1=O 235593229 573417764 /nfs/dbraw/zinc/41/77/64/573417764.db2.gz RTAHSKGJKIJFFW-SFYZADRCSA-N 0 0 197.234 0.213 10 0 ACAERN COc1cc(N)cnc1-n1ccnc1 238383003 573417766 /nfs/dbraw/zinc/41/77/66/573417766.db2.gz MTKQLRNHRLVMGF-UHFFFAOYSA-N 0 0 190.206 0.858 10 0 ACAERN COCCN(C1CC1)[S@](C)(=N)=O 404815739 573417795 /nfs/dbraw/zinc/41/77/95/573417795.db2.gz BDCOASALFRIDKC-LBPRGKRZSA-N 0 0 192.284 0.689 10 0 ACAERN CCOC(=O)C(=O)NC[C@@H](C)C1CC1 133582012 573417816 /nfs/dbraw/zinc/41/78/16/573417816.db2.gz RRIWIXROUHOFMH-SSDOTTSWSA-N 0 0 199.250 0.712 10 0 ACAERN O=C1N[C@H](CO)[C@H](C2CCCC2)N1 215195926 573417817 /nfs/dbraw/zinc/41/78/17/573417817.db2.gz OCVZBJGMAVIKOK-SFYZADRCSA-N 0 0 184.239 0.219 10 0 ACAERN CCO[C@H]1C[C@@H]1NC(=O)NC1CC1 308388186 573417819 /nfs/dbraw/zinc/41/78/19/573417819.db2.gz YHTYSHLZDCMTLT-YUMQZZPRSA-N 0 0 184.239 0.625 10 0 ACAERN Cc1nc(CCO)cc(=O)[nH]1 107219526 573417832 /nfs/dbraw/zinc/41/78/32/573417832.db2.gz KAEBXARFSFPCFT-UHFFFAOYSA-N 0 0 154.169 0.025 10 0 ACAERN CN(C)[C@H](c1cc[nH]c1)[C@@H]([NH3+])C(=O)[O-] 259444915 573417869 /nfs/dbraw/zinc/41/78/69/573417869.db2.gz IYTDYEAQBVZHTC-HTQZYQBOSA-N 0 0 197.238 0.029 10 0 ACAERN C/C=C/C=C\[C@H](O)[C@@H]1C(=O)OC[C@H]1O 308579559 573417871 /nfs/dbraw/zinc/41/78/71/573417871.db2.gz JABWKWPIORXWPH-DYBMOJKOSA-N 0 0 198.218 0.014 10 0 ACAERN C[C@@H](O)C(=O)OCC1(O)CCCC1 308388444 573417876 /nfs/dbraw/zinc/41/78/76/573417876.db2.gz WKNMKEPFXFJCEB-SSDOTTSWSA-N 0 0 188.223 0.216 10 0 ACAERN COC(=O)C(=O)NC[C@H](C)C1CC1 133580820 573417884 /nfs/dbraw/zinc/41/78/84/573417884.db2.gz GRVGECROTASZJJ-LURJTMIESA-N 0 0 185.223 0.322 10 0 ACAERN CN(C)[C@H](c1cc[nH]c1)[C@H]([NH3+])C(=O)[O-] 259444920 573417939 /nfs/dbraw/zinc/41/79/39/573417939.db2.gz IYTDYEAQBVZHTC-JGVFFNPUSA-N 0 0 197.238 0.029 10 0 ACAERN CC1(C)[C@@H](O)CC[N@@H+]1C/C=C\C(=O)[O-] 308579327 573417952 /nfs/dbraw/zinc/41/79/52/573417952.db2.gz OIIMFIMDNPHYHI-VEMNSZJBSA-N 0 0 199.250 0.472 10 0 ACAERN CC(C)(C)C[C@@H]1NC(=O)N[C@@H]1CO 215197223 573417997 /nfs/dbraw/zinc/41/79/97/573417997.db2.gz CVDAAVYWZJQNIY-NKWVEPMBSA-N 0 0 186.255 0.465 10 0 ACAERN [NH3+]CCCNc1ccc(C(=O)[O-])nc1 129985008 573417998 /nfs/dbraw/zinc/41/79/98/573417998.db2.gz BLOVVMMGZGVPKV-UHFFFAOYSA-N 0 0 195.222 0.541 10 0 ACAERN COC(=O)C1=CSCCC(=O)N1 238383705 573418018 /nfs/dbraw/zinc/41/80/18/573418018.db2.gz UHENEYXKSGYIIN-UHFFFAOYSA-N 0 0 187.220 0.254 10 0 ACAERN CC(=O)[C@@H](C)c1ccnc(N)n1 107221524 573421987 /nfs/dbraw/zinc/42/19/87/573421987.db2.gz DEIOFHMKYKZZPV-RXMQYKEDSA-N 0 0 165.196 0.751 10 0 ACAERN C/C=C\[C@@H](F)CO 78070999 573422048 /nfs/dbraw/zinc/42/20/48/573422048.db2.gz QAFHAKDFQSKUAA-RLUJCOFPSA-N 0 0 104.124 0.893 10 0 ACAERN COC(=O)[C@H]1CCCCN1C=O 83144962 573422073 /nfs/dbraw/zinc/42/20/73/573422073.db2.gz OLVHXMSNOHLEIQ-SSDOTTSWSA-N 0 0 171.196 0.170 10 0 ACAERN OCc1noc([C@@H]2CCCCN2)n1 258025771 573422074 /nfs/dbraw/zinc/42/20/74/573422074.db2.gz NOACDWMMJIJPCB-LURJTMIESA-N 0 0 183.211 0.377 10 0 ACAERN CC(C)(C)OC(=O)NC1COC1 83138020 573422079 /nfs/dbraw/zinc/42/20/79/573422079.db2.gz ODLDDTXEZWURGE-UHFFFAOYSA-N 0 0 173.212 0.910 10 0 ACAERN C[C@](N)(C(=O)[O-])c1nccs1 83143615 573421416 /nfs/dbraw/zinc/42/14/16/573421416.db2.gz DMSVGDIWEWBOGO-ZCFIWIBFSA-N 0 0 172.209 0.402 10 0 ACAERN COC1(OC)C(=O)[C@@H]2CCC[C@@H]21 238385494 573421417 /nfs/dbraw/zinc/42/14/17/573421417.db2.gz ATPQWHCQSBRKQI-RQJHMYQMSA-N 0 0 170.208 0.975 10 0 ACAERN C[C@H]1c2c(N)nn(C)c2CN1C 107222145 573421462 /nfs/dbraw/zinc/42/14/62/573421462.db2.gz LIMGMXNBLHQFRS-YFKPBYRVSA-N 0 0 166.228 0.509 10 0 ACAERN COC(=O)[C@@H](C)[C@H]1CCCC(=O)N1 215545310 573421465 /nfs/dbraw/zinc/42/14/65/573421465.db2.gz RJRYOGKZFOXECM-NKWVEPMBSA-N 0 0 185.223 0.464 10 0 ACAERN COCCONC(=O)/C=C\C(C)C 308382224 573421475 /nfs/dbraw/zinc/42/14/75/573421475.db2.gz VDKUTLAAQMNDHB-PLNGDYQASA-N 0 0 187.239 0.893 10 0 ACAERN CCn1nccc1[C@@H]([NH3+])CCC(=O)[O-] 214885895 573421518 /nfs/dbraw/zinc/42/15/18/573421518.db2.gz SMSWHFACQRWIGW-ZETCQYMHSA-N 0 0 197.238 0.768 10 0 ACAERN C[C@@H]1SC[C@@H](C(=O)[O-])[C@H]1[NH3+] 107221214 573422126 /nfs/dbraw/zinc/42/21/26/573422126.db2.gz CHQNLUOQZJEHFI-LMVFSUKVSA-N 0 0 161.226 0.150 10 0 ACAERN COc1nn(C)c2c1[C@H](C)NC2 107222491 573421532 /nfs/dbraw/zinc/42/15/32/573421532.db2.gz YBJAXOFBVVZBJU-YFKPBYRVSA-N 0 0 167.212 0.593 10 0 ACAERN C[C@H](NN)c1nccs1 83143611 573421549 /nfs/dbraw/zinc/42/15/49/573421549.db2.gz QKSKILORVFWEOU-BYPYZUCNSA-N 0 0 143.215 0.667 10 0 ACAERN CCCNC1=N[C@@H]([C@@H](C)CC)C(=O)N1 133630659 573421562 /nfs/dbraw/zinc/42/15/62/573421562.db2.gz CZMPNNWZXWVSCT-YUMQZZPRSA-N 0 0 197.282 0.887 10 0 ACAERN OC1(C2CCCC2)C[NH2+]C1 83141972 573421575 /nfs/dbraw/zinc/42/15/75/573421575.db2.gz LTNFTYHWETWZNW-UHFFFAOYSA-N 0 0 141.214 0.511 10 0 ACAERN CC(C)=C1C(=O)NC(=O)[C@H]1C 238391594 573422133 /nfs/dbraw/zinc/42/21/33/573422133.db2.gz OJQLQKDRACVFIM-YFKPBYRVSA-N 0 0 153.181 0.615 10 0 ACAERN CC(C)(C)C(=O)CN1CCOCC1=O 86433317 573421589 /nfs/dbraw/zinc/42/15/89/573421589.db2.gz WHAHYTHSGBKUPI-UHFFFAOYSA-N 0 0 199.250 0.460 10 0 ACAERN Nc1cn(-c2ccccc2)cnc1=O 258024648 573421591 /nfs/dbraw/zinc/42/15/91/573421591.db2.gz YUMTZDUSOMLUDU-UHFFFAOYSA-N 0 0 187.202 0.815 10 0 ACAERN C[C@H]1c2c(nn(C)c2N)CN1C 107222223 573421615 /nfs/dbraw/zinc/42/16/15/573421615.db2.gz LPKZJODBFAIEND-YFKPBYRVSA-N 0 0 166.228 0.509 10 0 ACAERN CO[C@H]1[C@H](C)NC(=O)C1(C)C 238390388 573422172 /nfs/dbraw/zinc/42/21/72/573422172.db2.gz TVXWJAZUSWNDJM-WDSKDSINSA-N 0 0 157.213 0.546 10 0 ACAERN NOCc1cccc(-n2ccnn2)c1 258024607 573421642 /nfs/dbraw/zinc/42/16/42/573421642.db2.gz IKUJQIKLSLKQRT-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN CC(=O)Cc1cc(=O)[nH]c(C)n1 107221765 573421657 /nfs/dbraw/zinc/42/16/57/573421657.db2.gz MOEXEAYPJKPIEL-UHFFFAOYSA-N 0 0 166.180 0.622 10 0 ACAERN C[C@@H]1C[N@H+](C)[C@H](C)[C@@H]1C(=O)[O-] 107220678 573422178 /nfs/dbraw/zinc/42/21/78/573422178.db2.gz KFHPRLTXLUOALJ-FSDSQADBSA-N 0 0 157.213 0.657 10 0 ACAERN C[C@@H]1c2c(N)nn(C)c2CN1C 107222141 573421720 /nfs/dbraw/zinc/42/17/20/573421720.db2.gz LIMGMXNBLHQFRS-RXMQYKEDSA-N 0 0 166.228 0.509 10 0 ACAERN COC(=O)[C@@]1([NH3+])CC[C@H](OC)C1 83141810 573421722 /nfs/dbraw/zinc/42/17/22/573421722.db2.gz KSAGWRZKMIEFAD-POYBYMJQSA-N 0 0 173.212 0.056 10 0 ACAERN O=NN1CCCC[C@H]1CO 118698187 573421748 /nfs/dbraw/zinc/42/17/48/573421748.db2.gz ADSDZFMVJUXKQY-LURJTMIESA-N 0 0 144.174 0.515 10 0 ACAERN C[C@@H](NN)c1nccs1 83143613 573421774 /nfs/dbraw/zinc/42/17/74/573421774.db2.gz QKSKILORVFWEOU-SCSAIBSYSA-N 0 0 143.215 0.667 10 0 ACAERN CCC(=O)C[C@H](O)[C@@H](C)OC(C)=O 238202434 573421788 /nfs/dbraw/zinc/42/17/88/573421788.db2.gz ZEBDDGNHPUDWND-MUWHJKNJSA-N 0 0 188.223 0.668 10 0 ACAERN Nc1cncc(NCc2ccon2)n1 86443429 573421866 /nfs/dbraw/zinc/42/18/66/573421866.db2.gz KADSTVIAXJTYIG-UHFFFAOYSA-N 0 0 191.194 0.659 10 0 ACAERN C[C@H]1c2c(N)ncnc2CN1C 107221423 573421879 /nfs/dbraw/zinc/42/18/79/573421879.db2.gz PFGWTNLFZZRDRF-YFKPBYRVSA-N 0 0 164.212 0.565 10 0 ACAERN COCCCN1CCC[C@H](O)C1=O 259444340 573421936 /nfs/dbraw/zinc/42/19/36/573421936.db2.gz ORZSYIWKEDIPFC-QMMMGPOBSA-N 0 0 187.239 0.006 10 0 ACAERN COc1nc(N)c2c(n1)CCC2 107221501 573421951 /nfs/dbraw/zinc/42/19/51/573421951.db2.gz KIWWWGKUIJWGCZ-UHFFFAOYSA-N 0 0 165.196 0.556 10 0 ACAERN CN[C@@](C)(C(N)=O)c1nccs1 83143672 573421952 /nfs/dbraw/zinc/42/19/52/573421952.db2.gz MHGAQTWERGQBNV-ZETCQYMHSA-N 0 0 185.252 0.063 10 0 ACAERN CO[C@H](C)/C=C/[C@H](C)O 238392103 573427044 /nfs/dbraw/zinc/42/70/44/573427044.db2.gz BHYPCHJBRJXMIB-LYNIJRAASA-N 0 0 130.187 0.958 10 0 ACAERN Cn1cnnc1[C@@H]1CCCN(C=O)C1 83145527 573427047 /nfs/dbraw/zinc/42/70/47/573427047.db2.gz VFGXZGDKYORHNQ-MRVPVSSYSA-N 0 0 194.238 0.151 10 0 ACAERN Cc1cccc(C[S@@](=O)CCO)n1 308389614 573427059 /nfs/dbraw/zinc/42/70/59/573427059.db2.gz XIADUVONTVHWJH-ZDUSSCGKSA-N 0 0 199.275 0.631 10 0 ACAERN COC[C@]1(C)C[C@@H](C(=O)[O-])C[NH2+]1 238392488 573427081 /nfs/dbraw/zinc/42/70/81/573427081.db2.gz BXUVDHSKEHJTCD-SVRRBLITSA-N 0 0 173.212 0.086 10 0 ACAERN Cc1cc(C(N)=O)ccc1NC=O 83145128 573426290 /nfs/dbraw/zinc/42/62/90/573426290.db2.gz KLYNKZOGHQVZRT-UHFFFAOYSA-N 0 0 178.191 0.662 10 0 ACAERN COC(=O)N1CCC(=O)[C@@H]1C 107220611 573426292 /nfs/dbraw/zinc/42/62/92/573426292.db2.gz CJUZHHRKYLOPDB-YFKPBYRVSA-N 0 0 157.169 0.416 10 0 ACAERN CSc1nc2nc(=O)n(C)cc2[nH]1 238390411 573426326 /nfs/dbraw/zinc/42/63/26/573426326.db2.gz IDTSQDKCBAUWJR-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN C[C@@H]1CN(O)C[C@@H](C)C1=O 238390654 573426341 /nfs/dbraw/zinc/42/63/41/573426341.db2.gz LLXFNNJEQLZWQQ-PHDIDXHHSA-N 0 0 143.186 0.533 10 0 ACAERN Cc1nc2c(c(=O)[nH]1)CN(C)C2 107221537 573426344 /nfs/dbraw/zinc/42/63/44/573426344.db2.gz WVRNDBJDDUAMKK-UHFFFAOYSA-N 0 0 165.196 0.436 10 0 ACAERN CC(C)[C@@H]([NH3+])c1cc(=O)o[n-]1 107220370 573426380 /nfs/dbraw/zinc/42/63/80/573426380.db2.gz 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/nfs/dbraw/zinc/45/82/77/573458277.db2.gz OJGIASBGSHRHCO-SSDOTTSWSA-N 0 0 181.235 0.976 10 0 ACAERN C[C@H](ON)[C@@H]1CCCS(=O)(=O)C1 259454423 573458313 /nfs/dbraw/zinc/45/83/13/573458313.db2.gz MHQWUVREDYPKNC-NKWVEPMBSA-N 0 0 193.268 0.090 10 0 ACAERN Cc1csc([C@@H]2C[C@@H](O)C[NH2+]2)n1 107266852 573458315 /nfs/dbraw/zinc/45/83/15/573458315.db2.gz QRRKGOWQKRFUMN-RQJHMYQMSA-N 0 0 184.264 0.847 10 0 ACAERN O=C([O-])[C@@]1(CF)CC[NH2+]C1 107263828 573458327 /nfs/dbraw/zinc/45/83/27/573458327.db2.gz KBRVKMHENNBCIY-ZCFIWIBFSA-N 0 0 147.149 0.020 10 0 ACAERN Cc1ccnc(N(C)C(CO)CO)c1 393665607 573458328 /nfs/dbraw/zinc/45/83/28/573458328.db2.gz ABGJCGRPKGHAMP-UHFFFAOYSA-N 0 0 196.250 0.179 10 0 ACAERN C[C@@](O)(CON)C1CCCC1 258497908 573458331 /nfs/dbraw/zinc/45/83/31/573458331.db2.gz KPLUOGFTECLZMU-MRVPVSSYSA-N 0 0 159.229 0.818 10 0 ACAERN CC[C@H](C)[C@H](CO)NC=O 142626892 573458339 /nfs/dbraw/zinc/45/83/39/573458339.db2.gz SUAWXIBRGNVZAR-BQBZGAKWSA-N 0 0 145.202 0.139 10 0 ACAERN Nc1nnc2n1CC(F)(F)CC2 257817939 573458357 /nfs/dbraw/zinc/45/83/57/573458357.db2.gz DVUREJKTLHFWNC-UHFFFAOYSA-N 0 0 174.154 0.442 10 0 ACAERN Cc1nc(N)nn1[C@@H]1CCCC[C@@H]1O 86475339 573458360 /nfs/dbraw/zinc/45/83/60/573458360.db2.gz VTWQSPOFRCHOTR-SFYZADRCSA-N 0 0 196.254 0.645 10 0 ACAERN C[C@@H]1C=CC[C@@H]2C(=O)N(CO)C(=O)[C@@H]21 238402444 573458369 /nfs/dbraw/zinc/45/83/69/573458369.db2.gz OJDVOZSAUINMCR-GJMOJQLCSA-N 0 0 195.218 0.133 10 0 ACAERN Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1N 142674457 573458370 /nfs/dbraw/zinc/45/83/70/573458370.db2.gz HLSFOMUNDVNCDM-UHFFFAOYSA-N 0 0 192.178 0.205 10 0 ACAERN O[C@@H]1CCCn2c(C3CC3)nnc21 258359038 573458393 /nfs/dbraw/zinc/45/83/93/573458393.db2.gz LRTDPFUZSBATRD-SSDOTTSWSA-N 0 0 179.223 0.983 10 0 ACAERN COC(=O)[C@@H](N)C[C@H](F)C(C)C 257817819 573458402 /nfs/dbraw/zinc/45/84/02/573458402.db2.gz DUDWEPADDWVICH-BQBZGAKWSA-N 0 0 177.219 0.871 10 0 ACAERN C[C@@H]1C[NH2+]C[C@H](CC(=O)[O-])S1 238402648 573458405 /nfs/dbraw/zinc/45/84/05/573458405.db2.gz HSWOTKZELLNMPZ-RITPCOANSA-N 0 0 175.253 0.555 10 0 ACAERN O=C1CC(=O)N(CC2CCOCC2)C1 86475778 573458418 /nfs/dbraw/zinc/45/84/18/573458418.db2.gz JCKUYXQCYRNCJL-UHFFFAOYSA-N 0 0 197.234 0.214 10 0 ACAERN CC(C)[C@@H]1COC(=O)[C@@H]1CO 213669698 573458444 /nfs/dbraw/zinc/45/84/44/573458444.db2.gz COACMLXZJFLTOR-RQJHMYQMSA-N 0 0 158.197 0.424 10 0 ACAERN C[C@H](C(=O)[O-])N(C)C1=[NH+]CCC1 212826592 573458452 /nfs/dbraw/zinc/45/84/52/573458452.db2.gz KBHJQONLZQHOGC-ZCFIWIBFSA-N 0 0 170.212 0.584 10 0 ACAERN CCCc1nc2n(n1)C[C@H](O)CC2 258366101 573458455 /nfs/dbraw/zinc/45/84/55/573458455.db2.gz MAFVOQFVNXYXNO-SSDOTTSWSA-N 0 0 181.239 0.538 10 0 ACAERN O=C([O-])[C@]1(CF)CC[NH2+]C1 107263832 573458463 /nfs/dbraw/zinc/45/84/63/573458463.db2.gz KBRVKMHENNBCIY-LURJTMIESA-N 0 0 147.149 0.020 10 0 ACAERN CCCN1CCC(=O)CC1=O 86475960 573458464 /nfs/dbraw/zinc/45/84/64/573458464.db2.gz DLGGXLMOOVJDEI-UHFFFAOYSA-N 0 0 155.197 0.588 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)Nc1nnc(N)s1 86476883 573458467 /nfs/dbraw/zinc/45/84/67/573458467.db2.gz JYOCOGHXNXRAMR-DMTCNVIQSA-N 0 0 198.251 0.715 10 0 ACAERN CN1CC(=O)CN(C)C1=O 142618890 573458469 /nfs/dbraw/zinc/45/84/69/573458469.db2.gz AAIUIRRASMXGLX-UHFFFAOYSA-N 0 0 142.158 0.383 10 0 ACAERN C[C@H](O)N1C(=O)C(C)(C)NC1(C)C 142648517 573458477 /nfs/dbraw/zinc/45/84/77/573458477.db2.gz OTFBHVVWTOCZCY-LURJTMIESA-N 0 0 186.255 0.271 10 0 ACAERN C[C@H](N)C(=O)c1nnc2n1CCCC2 83279607 573458536 /nfs/dbraw/zinc/45/85/36/573458536.db2.gz OQOCFXRRFFZVBW-LURJTMIESA-N 0 0 194.238 0.144 10 0 ACAERN Cc1ncccc1N1CC(=O)CC1=O 86475891 573458541 /nfs/dbraw/zinc/45/85/41/573458541.db2.gz LNNXIHDFLRDTBD-UHFFFAOYSA-N 0 0 190.202 0.696 10 0 ACAERN CC1=N[C@H](CF)CO1 142616750 573458553 /nfs/dbraw/zinc/45/85/53/573458553.db2.gz WISQIPDHELFZCF-RXMQYKEDSA-N 0 0 117.123 0.773 10 0 ACAERN C[C@@](O)(CCCO)c1cc[nH]c1 259454899 573458559 /nfs/dbraw/zinc/45/85/59/573458559.db2.gz WICBBARUQKZZAQ-SECBINFHSA-N 0 0 169.224 0.995 10 0 ACAERN CCO[C@]1(C(=O)[O-])CC[N@@H+](C2CC2)C1 257814325 573458570 /nfs/dbraw/zinc/45/85/70/573458570.db2.gz BCXFSTLRCTVRAQ-SNVBAGLBSA-N 0 0 199.250 0.714 10 0 ACAERN Cc1ccncc1N1CC(=O)CC1=O 86475772 573458590 /nfs/dbraw/zinc/45/85/90/573458590.db2.gz WZBIPCVJYKQQRL-UHFFFAOYSA-N 0 0 190.202 0.696 10 0 ACAERN CNC(=O)Nc1ncnc2[nH]cnc12 142676775 573458592 /nfs/dbraw/zinc/45/85/92/573458592.db2.gz GQZDZJWHNGGDQJ-UHFFFAOYSA-N 0 0 192.182 0.104 10 0 ACAERN Cc1nc(N)nn1[C@@H]1CCCC[C@H]1O 86475341 573458623 /nfs/dbraw/zinc/45/86/23/573458623.db2.gz VTWQSPOFRCHOTR-HTQZYQBOSA-N 0 0 196.254 0.645 10 0 ACAERN NN[C@H](CC1CCCC1)c1cn[nH]n1 129953452 573458655 /nfs/dbraw/zinc/45/86/55/573458655.db2.gz SAKUHAUFWFPFKK-MRVPVSSYSA-N 0 0 195.270 0.889 10 0 ACAERN CCc1nnc([C@H]2CNCCO2)s1 257817885 573458657 /nfs/dbraw/zinc/45/86/57/573458657.db2.gz CLODIMBBIVFKJV-ZCFIWIBFSA-N 0 0 199.279 0.761 10 0 ACAERN Cc1ccc(-n2nc(N)nc2C)nn1 86475332 573458686 /nfs/dbraw/zinc/45/86/86/573458686.db2.gz JEUZVKKAIWRIHV-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN CCOCc1cnc(N)o1 258352527 573458719 /nfs/dbraw/zinc/45/87/19/573458719.db2.gz YRDXYZOYCFRSTL-UHFFFAOYSA-N 0 0 142.158 0.793 10 0 ACAERN C/C=C(/CCC)C(=O)NC(N)=O 212618031 573458754 /nfs/dbraw/zinc/45/87/54/573458754.db2.gz JCXRJAHEVLHYQV-XQRVVYSFSA-N 0 0 170.212 0.928 10 0 ACAERN CO[C@H]1COc2cccc(N)c2C1=O 238401939 573458755 /nfs/dbraw/zinc/45/87/55/573458755.db2.gz DZEFGUGTTHJJTC-QMMMGPOBSA-N 0 0 193.202 0.859 10 0 ACAERN C[C@@H]1C[C@@H]1N1CC(=O)CC1=O 86475725 573458765 /nfs/dbraw/zinc/45/87/65/573458765.db2.gz NMNGPQOAAHGSRA-VDTYLAMSSA-N 0 0 153.181 0.196 10 0 ACAERN CC(=O)CN1CCC(=O)N1C(C)C 257813994 573458772 /nfs/dbraw/zinc/45/87/72/573458772.db2.gz CHDXIQLLTAIPDN-UHFFFAOYSA-N 0 0 184.239 0.433 10 0 ACAERN C[C@@H](C1CC1)N1CC(=O)CC1=O 86475521 573458780 /nfs/dbraw/zinc/45/87/80/573458780.db2.gz FMPZYAOQMNJFHQ-LURJTMIESA-N 0 0 167.208 0.586 10 0 ACAERN C[C@@H]1OC(=O)N2CCCC(=O)[C@@H]12 238402855 573458796 /nfs/dbraw/zinc/45/87/96/573458796.db2.gz QYYKQRFSQKZXEP-CAHLUQPWSA-N 0 0 169.180 0.559 10 0 ACAERN [NH3+][C@H]1CCC/C1=C/C(=O)[O-] 211900131 573458802 /nfs/dbraw/zinc/45/88/02/573458802.db2.gz UUYFJBXQUUEFMQ-XSIKTDMUSA-N 0 0 141.170 0.509 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)NCc1c[nH]nc1N 86483293 573458826 /nfs/dbraw/zinc/45/88/26/573458826.db2.gz IYWAHUAMYOWYHT-IYSWYEEDSA-N 0 0 194.238 0.264 10 0 ACAERN C[C@@H]1C[C@@H]1C(=O)NCc1c[nH]nc1N 86483288 573458837 /nfs/dbraw/zinc/45/88/37/573458837.db2.gz IYWAHUAMYOWYHT-VDTYLAMSSA-N 0 0 194.238 0.264 10 0 ACAERN O=C1CC(=O)N(Cc2cscn2)C1 86475781 573458849 /nfs/dbraw/zinc/45/88/49/573458849.db2.gz HFAPSZVAWXQOGU-UHFFFAOYSA-N 0 0 196.231 0.445 10 0 ACAERN CCC[C@@H]([C@H]([NH3+])CC(=O)[O-])N(C)C 259458575 573458858 /nfs/dbraw/zinc/45/88/58/573458858.db2.gz JNOLNGTVENVCJJ-SFYZADRCSA-N 0 0 188.271 0.519 10 0 ACAERN NOCc1cc(CO)ccc1F 258033186 573459629 /nfs/dbraw/zinc/45/96/29/573459629.db2.gz PKEVJVCFRULPJC-UHFFFAOYSA-N 0 0 171.171 0.708 10 0 ACAERN CCONC1CC1 83304696 573459659 /nfs/dbraw/zinc/45/96/59/573459659.db2.gz VJIDVPDTFBMNET-UHFFFAOYSA-N 0 0 101.149 0.690 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](CF)[NH2+]1 107264418 573459684 /nfs/dbraw/zinc/45/96/84/573459684.db2.gz QGPQBDSRTCVAOM-WHFBIAKZSA-N 0 0 147.149 0.161 10 0 ACAERN CN1CCOC[C@@H]1CF 107264140 573459740 /nfs/dbraw/zinc/45/97/40/573459740.db2.gz FKDFOJMOONVEHY-LURJTMIESA-N 0 0 133.166 0.287 10 0 ACAERN COC(=O)[C@H]1C[C@H](F)CCN1 107262227 573459753 /nfs/dbraw/zinc/45/97/53/573459753.db2.gz BOWAXZMKMBPYMB-PHDIDXHHSA-N 0 0 161.176 0.250 10 0 ACAERN C1C[NH2+][C@H](c2nnns2)C1 259458848 573459803 /nfs/dbraw/zinc/45/98/03/573459803.db2.gz NFSCALUFVCIBGW-BYPYZUCNSA-N 0 0 156.214 0.358 10 0 ACAERN C[C@@H]1OC(=O)N2CCC(=O)[C@@H]12 238402828 573459806 /nfs/dbraw/zinc/45/98/06/573459806.db2.gz DUIGGCSBSVIBSB-UJURSFKZSA-N 0 0 155.153 0.169 10 0 ACAERN C[C@@H]1OC(=O)N[C@@H]1C(C)(C)O 238403040 573459820 /nfs/dbraw/zinc/45/98/20/573459820.db2.gz MMVRRQMERGNLGL-WHFBIAKZSA-N 0 0 159.185 0.254 10 0 ACAERN COC(=O)[C@H](C)CF 107263594 573459827 /nfs/dbraw/zinc/45/98/27/573459827.db2.gz MVSLCGCLCBQSAE-SCSAIBSYSA-N 0 0 120.123 0.765 10 0 ACAERN O=C1N[C@H](CO)[C@H](c2ccncc2)O1 107264751 573459860 /nfs/dbraw/zinc/45/98/60/573459860.db2.gz GYNLJUWFIWUYHH-SFYZADRCSA-N 0 0 194.190 0.223 10 0 ACAERN CC(C)(C)c1nnc2n1C[C@H](O)CC2 258367312 573459872 /nfs/dbraw/zinc/45/98/72/573459872.db2.gz SGDPRQZXYUGWML-SSDOTTSWSA-N 0 0 195.266 0.883 10 0 ACAERN Cc1csc([C@H]2C[C@H](O)C[NH2+]2)n1 107266849 573459899 /nfs/dbraw/zinc/45/98/99/573459899.db2.gz QRRKGOWQKRFUMN-NKWVEPMBSA-N 0 0 184.264 0.847 10 0 ACAERN Nc1nccc(CF)n1 107262661 573459910 /nfs/dbraw/zinc/45/99/10/573459910.db2.gz WQLQJKZBUVMNFA-UHFFFAOYSA-N 0 0 127.122 0.528 10 0 ACAERN COC(=O)[C@H]1CCn2c(cnc2C)C1 258379297 573459917 /nfs/dbraw/zinc/45/99/17/573459917.db2.gz SRLVIYHHBUDZFV-QMMMGPOBSA-N 0 0 194.234 0.927 10 0 ACAERN C[C@@H](O)N1C(=O)C(C)(C)NC1(C)C 142648316 573459933 /nfs/dbraw/zinc/45/99/33/573459933.db2.gz OTFBHVVWTOCZCY-ZCFIWIBFSA-N 0 0 186.255 0.271 10 0 ACAERN C[C@@H]1OC(=O)C[C@H]2CC(=O)C[C@H]12 238402401 573459935 /nfs/dbraw/zinc/45/99/35/573459935.db2.gz GLTVNPVAMKARPD-SHYZEUOFSA-N 0 0 168.192 0.917 10 0 ACAERN CSC1=C(SC)C(=O)NC1=O 238402646 573459949 /nfs/dbraw/zinc/45/99/49/573459949.db2.gz LEEOTYOIQYCMMW-UHFFFAOYSA-N 0 0 189.261 0.580 10 0 ACAERN CCCn1nnc(N)c1C 86491989 573459975 /nfs/dbraw/zinc/45/99/75/573459975.db2.gz PCRNQBSAOPPICB-UHFFFAOYSA-N 0 0 140.190 0.579 10 0 ACAERN CO[C@@H](C1CC1)[C@H](O)c1cn(C)nn1 308592064 573459981 /nfs/dbraw/zinc/45/99/81/573459981.db2.gz WBBWSRYCTQRKPR-BDAKNGLRSA-N 0 0 197.238 0.274 10 0 ACAERN Nc1n[nH]cc1CNc1cccnn1 86490947 573460003 /nfs/dbraw/zinc/46/00/03/573460003.db2.gz HEPOLUXMPHNOSJ-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Cc1oc(=O)[nH]c1NC[C@H]1CCOC1 238402963 573460007 /nfs/dbraw/zinc/46/00/07/573460007.db2.gz RBDCDZAYMIUGDY-NKWVEPMBSA-N 0 0 198.222 0.550 10 0 ACAERN Nc1n[nH]cc1Cn1cccc1 86491024 573460012 /nfs/dbraw/zinc/46/00/12/573460012.db2.gz UUZAVMVRRYOYFZ-UHFFFAOYSA-N 0 0 162.196 0.842 10 0 ACAERN Cc1c(N)cc2[nH]c(=O)[nH]c2c1N 138126709 573460050 /nfs/dbraw/zinc/46/00/50/573460050.db2.gz LKUUQPUWMASRIN-UHFFFAOYSA-N 0 0 178.195 0.329 10 0 ACAERN C[C@@H](O)Cc1ncccc1C(N)=O 238402843 573460053 /nfs/dbraw/zinc/46/00/53/573460053.db2.gz CMUJTFSKWFXECQ-ZCFIWIBFSA-N 0 0 180.207 0.104 10 0 ACAERN CCc1nnc2c(N)ccnn12 258033154 573460054 /nfs/dbraw/zinc/46/00/54/573460054.db2.gz PJZQTNYFRLHMJL-UHFFFAOYSA-N 0 0 163.184 0.269 10 0 ACAERN CC(C)=CCN1C(=O)C=CC1=O 142675207 573460058 /nfs/dbraw/zinc/46/00/58/573460058.db2.gz AMDHFUGRXUEHEV-UHFFFAOYSA-N 0 0 165.192 0.878 10 0 ACAERN C[NH2+][C@H](/C=C/C(=O)[O-])c1ccccn1 259459405 573460062 /nfs/dbraw/zinc/46/00/62/573460062.db2.gz PLYOYTUGWNHUQY-HQZHTGGTSA-N 0 0 192.218 0.983 10 0 ACAERN O=C1OC[C@H](CO)N1c1cccnc1 258031896 573460066 /nfs/dbraw/zinc/46/00/66/573460066.db2.gz HLYBRRKHVFDVQI-QMMMGPOBSA-N 0 0 194.190 0.399 10 0 ACAERN CCCc1ccnc(=NN)[nH]1 259458666 573460078 /nfs/dbraw/zinc/46/00/78/573460078.db2.gz JOGOWDCBKWZZME-UHFFFAOYSA-N 0 0 152.201 0.715 10 0 ACAERN C[C@@H](C(=O)[O-])C1C[NH+](CCCC#N)C1 130178383 573460083 /nfs/dbraw/zinc/46/00/83/573460083.db2.gz QZWBTKJNMPOZIE-MRVPVSSYSA-N 0 0 196.250 0.943 10 0 ACAERN OCC[C@@H](O)COc1ccc(O)cc1 258033283 573460097 /nfs/dbraw/zinc/46/00/97/573460097.db2.gz GPFZGJNHXNQDFS-SECBINFHSA-N 0 0 198.218 0.514 10 0 ACAERN O=C1NCCNc2cnc(Cl)cc21 259459288 573460128 /nfs/dbraw/zinc/46/01/28/573460128.db2.gz MVMVVJMTUHOMHC-UHFFFAOYSA-N 0 0 197.625 0.890 10 0 ACAERN CC1(C)OC[C@H]([C@@H](O)C(C)(C)O)O1 142665575 573460143 /nfs/dbraw/zinc/46/01/43/573460143.db2.gz HNFAUWRTWOWEJZ-RNFRBKRXSA-N 0 0 190.239 0.270 10 0 ACAERN C[C@@H]1OC(=O)N2CCC(=O)[C@H]12 238402840 573460163 /nfs/dbraw/zinc/46/01/63/573460163.db2.gz DUIGGCSBSVIBSB-NJGYIYPDSA-N 0 0 155.153 0.169 10 0 ACAERN COC(=O)c1n[nH]c2c1CCOC2 259612216 573460186 /nfs/dbraw/zinc/46/01/86/573460186.db2.gz DYBQOZSMEIDFHK-UHFFFAOYSA-N 0 0 182.179 0.269 10 0 ACAERN CSc1cc(=N)n(C)c(N)n1 238402845 573460190 /nfs/dbraw/zinc/46/01/90/573460190.db2.gz MXFVGQDWAOSLJK-UHFFFAOYSA-N 0 0 170.241 0.204 10 0 ACAERN CC(=O)CNC(=O)NCc1ccco1 258033177 573460221 /nfs/dbraw/zinc/46/02/21/573460221.db2.gz GOQNNNVDQZRYGZ-UHFFFAOYSA-N 0 0 196.206 0.668 10 0 ACAERN Cc1oc(=O)[nH]c1NC[C@@H]1CCOC1 238402950 573460233 /nfs/dbraw/zinc/46/02/33/573460233.db2.gz RBDCDZAYMIUGDY-BQBZGAKWSA-N 0 0 198.222 0.550 10 0 ACAERN CC[C@H](C(=O)OC)C1COC1 259460815 573460246 /nfs/dbraw/zinc/46/02/46/573460246.db2.gz NJTBWUBDSUEYSN-ZETCQYMHSA-N 0 0 158.197 0.832 10 0 ACAERN CCCCn1nnc(N)c1C 86491657 573460248 /nfs/dbraw/zinc/46/02/48/573460248.db2.gz GWLPGANXNULFTA-UHFFFAOYSA-N 0 0 154.217 0.969 10 0 ACAERN COC(=O)c1cccc(F)c1NN 238403112 573460252 /nfs/dbraw/zinc/46/02/52/573460252.db2.gz NNXZGKUMJCXVCB-UHFFFAOYSA-N 0 0 184.170 0.898 10 0 ACAERN C[C@@H]1CCCN1C#N 138976159 573460284 /nfs/dbraw/zinc/46/02/84/573460284.db2.gz XQOPUMVIPGTSNN-ZCFIWIBFSA-N 0 0 110.160 0.952 10 0 ACAERN CC(=O)C[C@@H]1CCCCN1C(N)=O 86498901 573460291 /nfs/dbraw/zinc/46/02/91/573460291.db2.gz OCYGPGVUYJBVCM-QMMMGPOBSA-N 0 0 184.239 0.899 10 0 ACAERN C[C@@H]1OC(=O)N2CCCC(=O)[C@H]12 238402867 573460325 /nfs/dbraw/zinc/46/03/25/573460325.db2.gz QYYKQRFSQKZXEP-FSPLSTOPSA-N 0 0 169.180 0.559 10 0 ACAERN Cc1cc(C)n(O)c(=N)c1 137963924 573460331 /nfs/dbraw/zinc/46/03/31/573460331.db2.gz YLLKTVHQEXZWMD-UHFFFAOYSA-N 0 0 138.170 0.822 10 0 ACAERN O=C([O-])[C@@H](C[NH+]1CCOCC1)C1CC1 258368521 573460335 /nfs/dbraw/zinc/46/03/35/573460335.db2.gz RZBCWLPVYFCBLV-VIFPVBQESA-N 0 0 199.250 0.429 10 0 ACAERN NC(=O)N1CCC[C@H]1[C@H]1CCCC1=O 86493752 573460340 /nfs/dbraw/zinc/46/03/40/573460340.db2.gz WFRLHGPITKHLMV-SFYZADRCSA-N 0 0 196.250 0.899 10 0 ACAERN COC(=O)c1[nH]c(=S)n(C)c1C 258034017 573460351 /nfs/dbraw/zinc/46/03/51/573460351.db2.gz CZMCZNDUFXKEEU-UHFFFAOYSA-N 0 0 186.236 0.804 10 0 ACAERN O=C([O-])C(F)(F)C[C@H]1CC[NH2+]C1 257814519 573460352 /nfs/dbraw/zinc/46/03/52/573460352.db2.gz CKDOSDYMNGIIKN-RXMQYKEDSA-N 0 0 179.166 0.706 10 0 ACAERN OCc1nnc2ccc(F)cn12 258497978 573460446 /nfs/dbraw/zinc/46/04/46/573460446.db2.gz KQTNVOIQDQFISI-UHFFFAOYSA-N 0 0 167.143 0.361 10 0 ACAERN COC(=O)Cc1ncn2ccoc12 238401830 573460365 /nfs/dbraw/zinc/46/03/65/573460365.db2.gz ARDZKVQQWZMZME-UHFFFAOYSA-N 0 0 180.163 0.643 10 0 ACAERN OCCc1nc(-c2ccncc2)no1 258034123 573460384 /nfs/dbraw/zinc/46/03/84/573460384.db2.gz OCFFZRHVFWTOCN-UHFFFAOYSA-N 0 0 191.190 0.666 10 0 ACAERN O=C([O-])[C@H](C[NH+]1CCOCC1)C1CC1 258368518 573460412 /nfs/dbraw/zinc/46/04/12/573460412.db2.gz RZBCWLPVYFCBLV-SECBINFHSA-N 0 0 199.250 0.429 10 0 ACAERN CC(C)Cc1cnnc(CCCO)n1 257815118 573460417 /nfs/dbraw/zinc/46/04/17/573460417.db2.gz CUJIJGLQLQNSFY-UHFFFAOYSA-N 0 0 195.266 0.995 10 0 ACAERN C[C@@](O)(CON)c1cccc(F)c1 257814576 573460423 /nfs/dbraw/zinc/46/04/23/573460423.db2.gz CMMXXONRJMFQRD-SECBINFHSA-N 0 0 185.198 0.924 10 0 ACAERN C[C@@H]1C=CC[C@H]2C(=O)N(CO)C(=O)[C@H]12 238401880 573460435 /nfs/dbraw/zinc/46/04/35/573460435.db2.gz OJDVOZSAUINMCR-BWZBUEFSSA-N 0 0 195.218 0.133 10 0 ACAERN O=C1N[C@H](CO)[C@@H](c2ccncc2)O1 107264748 573459628 /nfs/dbraw/zinc/45/96/28/573459628.db2.gz GYNLJUWFIWUYHH-HTQZYQBOSA-N 0 0 194.190 0.223 10 0 ACAERN CNc1nc([S@](C)=O)ncc1C 142638670 573460714 /nfs/dbraw/zinc/46/07/14/573460714.db2.gz YFDVKRMAYKUCDK-GFCCVEGCSA-N 0 0 185.252 0.564 10 0 ACAERN Nc1nnn([C@H]2CCOC2)c1C1CC1 86492917 573460723 /nfs/dbraw/zinc/46/07/23/573460723.db2.gz PLESWSBKUWGHHH-ZETCQYMHSA-N 0 0 194.238 0.699 10 0 ACAERN NC(=O)c1cccn1[C@H]1C=C[C@H](O)C1 142672700 573460724 /nfs/dbraw/zinc/46/07/24/573460724.db2.gz GOQJRBGYNVYAAB-YUMQZZPRSA-N 0 0 192.218 0.449 10 0 ACAERN COc1cnn(CCO)c1Cl 258377645 573460725 /nfs/dbraw/zinc/46/07/25/573460725.db2.gz HBWUQRAANDBMRC-UHFFFAOYSA-N 0 0 176.603 0.537 10 0 ACAERN O=C1NO[C@@H]2CCCC[C@@H]2N1 258497920 573460741 /nfs/dbraw/zinc/46/07/41/573460741.db2.gz KQKNUMJUGGXVCZ-NTSWFWBYSA-N 0 0 156.185 0.542 10 0 ACAERN Cc1noc(C(=O)[O-])c1[C@H]1CC[NH2+]C1 257814743 573460743 /nfs/dbraw/zinc/46/07/43/573460743.db2.gz CQMYVMZSOFOJBZ-LURJTMIESA-N 0 0 196.206 0.758 10 0 ACAERN O=C([O-])c1ccncc1C[NH+]1CCC1 257815203 573460758 /nfs/dbraw/zinc/46/07/58/573460758.db2.gz CWKLTUMPLHYKMQ-UHFFFAOYSA-N 0 0 192.218 0.986 10 0 ACAERN CCn1cc(CNCC(=O)OC)cn1 50539341 573460782 /nfs/dbraw/zinc/46/07/82/573460782.db2.gz BJWDBVXZJZPKRX-UHFFFAOYSA-N 0 0 197.238 0.166 10 0 ACAERN NOCc1cccc2c1COCO2 258032923 573460795 /nfs/dbraw/zinc/46/07/95/573460795.db2.gz PHPBPHUEPUBZDL-UHFFFAOYSA-N 0 0 181.191 0.943 10 0 ACAERN CC(C)CN1C(=O)OC[C@H]1CCO 258378604 573460812 /nfs/dbraw/zinc/46/08/12/573460812.db2.gz XQOHENCBCCUBEB-MRVPVSSYSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)c1cccc(N)c1C=O 238403329 573460821 /nfs/dbraw/zinc/46/08/21/573460821.db2.gz QFHJVQDWENZIEL-UHFFFAOYSA-N 0 0 179.175 0.868 10 0 ACAERN NC(=[NH2+])c1ccncc1[O-] 86498444 573460823 /nfs/dbraw/zinc/46/08/23/573460823.db2.gz QTWVRSHNKRCQGE-UHFFFAOYSA-N 0 0 137.142 0.071 10 0 ACAERN C[C@@H](O)Cc1nc(Cl)n[nH]1 238402770 573460901 /nfs/dbraw/zinc/46/09/01/573460901.db2.gz YMOPMCBYNCBMCQ-GSVOUGTGSA-N 0 0 161.592 0.381 10 0 ACAERN Cc1c(N)nnn1C[C@H]1CCCO1 86491601 573460904 /nfs/dbraw/zinc/46/09/04/573460904.db2.gz URZBCLDXFHFTND-SSDOTTSWSA-N 0 0 182.227 0.348 10 0 ACAERN CCOC(=O)[C@H]1CCC(F)(F)CN1 107271273 573460916 /nfs/dbraw/zinc/46/09/16/573460916.db2.gz MMZRADRAEPWEGD-ZCFIWIBFSA-N 0 0 193.193 0.937 10 0 ACAERN COCCCN1C[C@H](O)CCC1=O 259459243 573460922 /nfs/dbraw/zinc/46/09/22/573460922.db2.gz PWYZSMCIPUIAJJ-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN Cc1c(N)nnn1C[C@@H]1CCCO1 86491599 573460940 /nfs/dbraw/zinc/46/09/40/573460940.db2.gz URZBCLDXFHFTND-ZETCQYMHSA-N 0 0 182.227 0.348 10 0 ACAERN NN=c1[nH]c2cccc(O)c2o1 258378465 573460951 /nfs/dbraw/zinc/46/09/51/573460951.db2.gz XORNGRRRABVNCU-UHFFFAOYSA-N 0 0 165.152 0.819 10 0 ACAERN [NH3+][C@H]1[C@@H](C(=O)[O-])CCCC1(F)F 107270815 573460953 /nfs/dbraw/zinc/46/09/53/573460953.db2.gz ZALHAMORGHYEQI-WHFBIAKZSA-N 0 0 179.166 0.834 10 0 ACAERN CCc1c(N)nnn1C[C@H]1CCOC1 86492095 573460968 /nfs/dbraw/zinc/46/09/68/573460968.db2.gz ROWHSXILVFEULH-SSDOTTSWSA-N 0 0 196.254 0.459 10 0 ACAERN C[NH2+]C[C@@H](C(=O)[O-])c1ccc(O)cc1 258379428 573461002 /nfs/dbraw/zinc/46/10/02/573461002.db2.gz SUDFDBBFCCXZRX-SECBINFHSA-N 0 0 195.218 0.780 10 0 ACAERN [NH3+][C@@H]1[C@@H](C(=O)[O-])CCCC1(F)F 107270823 573461018 /nfs/dbraw/zinc/46/10/18/573461018.db2.gz ZALHAMORGHYEQI-CRCLSJGQSA-N 0 0 179.166 0.834 10 0 ACAERN O=C1C[C@@](CO)(C2CCCC2)CN1 257814524 573461028 /nfs/dbraw/zinc/46/10/28/573461028.db2.gz CKGJSEANHQWUPE-SNVBAGLBSA-N 0 0 183.251 0.675 10 0 ACAERN CC(C)c1c(N)nnn1[C@H]1CCOC1 86492425 573461052 /nfs/dbraw/zinc/46/10/52/573461052.db2.gz CWIVYFVZNBVHPV-ZETCQYMHSA-N 0 0 196.254 0.945 10 0 ACAERN CO[C@]1(C(=O)[O-])CC[N@@H+](C2CC2)C1 257814567 573461054 /nfs/dbraw/zinc/46/10/54/573461054.db2.gz CMCVOVCKCFYHAI-SECBINFHSA-N 0 0 185.223 0.324 10 0 ACAERN CO[C@H](C1CC1)[C@@H](O)c1cn(C)nn1 308592065 573461079 /nfs/dbraw/zinc/46/10/79/573461079.db2.gz WBBWSRYCTQRKPR-DTWKUNHWSA-N 0 0 197.238 0.274 10 0 ACAERN OCc1nc(CO)n2c1CCCC2 259458942 573461109 /nfs/dbraw/zinc/46/11/09/573461109.db2.gz NGUPWQAHBOYQCH-UHFFFAOYSA-N 0 0 182.223 0.204 10 0 ACAERN CCc1c(N)nnn1C1CCOCC1 86492293 573461114 /nfs/dbraw/zinc/46/11/14/573461114.db2.gz RSOIYUTVVZAWJB-UHFFFAOYSA-N 0 0 196.254 0.774 10 0 ACAERN NC(=O)c1n[nH]c2c1CC[C@@H](F)C2 107268810 573461126 /nfs/dbraw/zinc/46/11/26/573461126.db2.gz OGLOLQVGYQDEMX-SCSAIBSYSA-N 0 0 183.186 0.335 10 0 ACAERN OCCc1cn2c(n1)[C@@H](CO)CCC2 258376012 573461147 /nfs/dbraw/zinc/46/11/47/573461147.db2.gz MMEWJSQEPNGHME-MRVPVSSYSA-N 0 0 196.250 0.288 10 0 ACAERN Cc1c(N)nnn1Cc1ccccn1 86491616 573461156 /nfs/dbraw/zinc/46/11/56/573461156.db2.gz OVMFGXYUBXPMMK-UHFFFAOYSA-N 0 0 189.222 0.612 10 0 ACAERN O=C1NC(=O)[C@@H]2CC(F)(F)C[C@@H]12 107270030 573461180 /nfs/dbraw/zinc/46/11/80/573461180.db2.gz KUMYDBSZMYURJJ-QWWZWVQMSA-N 0 0 175.134 0.304 10 0 ACAERN O=C([O-])c1nnc(C2CC[NH2+]CC2)o1 257814768 573461189 /nfs/dbraw/zinc/46/11/89/573461189.db2.gz CRWOLUVGTRUNBU-UHFFFAOYSA-N 0 0 197.194 0.235 10 0 ACAERN COC(=O)[C@@H]1NCC(F)(F)C1(C)C 107270642 573461190 /nfs/dbraw/zinc/46/11/90/573461190.db2.gz GRKLJERCYDYYIA-YFKPBYRVSA-N 0 0 193.193 0.793 10 0 ACAERN S=C1N=CN=N1 101162238 573461196 /nfs/dbraw/zinc/46/11/96/573461196.db2.gz PYRFHJUXDGQZPM-UHFFFAOYSA-N 0 0 99.118 0.765 10 0 ACAERN CCCc1c(N)nnn1[C@@H]1CCOC1 86492612 573461232 /nfs/dbraw/zinc/46/12/32/573461232.db2.gz FZNJMZIRYXYLHM-SSDOTTSWSA-N 0 0 196.254 0.774 10 0 ACAERN Cc1nnc2n1CCC[C@H]2CO 258373760 573461246 /nfs/dbraw/zinc/46/12/46/573461246.db2.gz SRJQJDAESONUSD-ZETCQYMHSA-N 0 0 167.212 0.456 10 0 ACAERN FC(F)C1=NO[C@@H]2COC[C@H]12 107268001 573461250 /nfs/dbraw/zinc/46/12/50/573461250.db2.gz KGSXQCGTWZRHEU-IUYQGCFVSA-N 0 0 163.123 0.653 10 0 ACAERN C[C@H]1CCn2c(CCCO)nnc2C1 258371797 573461259 /nfs/dbraw/zinc/46/12/59/573461259.db2.gz SLEYUHPQAGKGJH-QMMMGPOBSA-N 0 0 195.266 0.785 10 0 ACAERN O=C1NNC[C@H](C(F)(F)F)O1 258498474 573461284 /nfs/dbraw/zinc/46/12/84/573461284.db2.gz KSFKPBORKQQRFS-UWTATZPHSA-N 0 0 170.090 0.162 10 0 ACAERN O=C([O-])c1c(O)cnn1[C@H]1CCC[NH2+]1 258375534 573461300 /nfs/dbraw/zinc/46/13/00/573461300.db2.gz HANJFSGFRDOEGW-LURJTMIESA-N 0 0 197.194 0.169 10 0 ACAERN CSC(=O)[C@@H]1NC(=O)O[C@H]1C 238405079 573461301 /nfs/dbraw/zinc/46/13/01/573461301.db2.gz QTTRWUNLUICBSS-IUYQGCFVSA-N 0 0 175.209 0.373 10 0 ACAERN Cn1nnnc1[C@H](O)[C@H]1C[C@@H]2C[C@@H]2C1 687947006 573461320 /nfs/dbraw/zinc/46/13/20/573461320.db2.gz GOCXETMNYJFKAC-ULAWRXDQSA-N 0 0 194.238 0.290 10 0 ACAERN CCc1c(N)nnn1C[C@H]1CCCO1 86492032 573461324 /nfs/dbraw/zinc/46/13/24/573461324.db2.gz PBKGHYHLZXUBOQ-SSDOTTSWSA-N 0 0 196.254 0.602 10 0 ACAERN O=C([O-])[C@@]12CC[NH2+][C@H]1CCSC2 257814945 573461337 /nfs/dbraw/zinc/46/13/37/573461337.db2.gz CPBFNZXGTZXNTO-POYBYMJQSA-N 0 0 187.264 0.556 10 0 ACAERN CC(=O)C[C@@H]1CCCN1C=O 86496846 573461417 /nfs/dbraw/zinc/46/14/17/573461417.db2.gz VGQHTCWRBLVJSM-QMMMGPOBSA-N 0 0 155.197 0.586 10 0 ACAERN C[NH2+]C[C@H](C(=O)[O-])c1ccc(O)cc1 258379432 573461419 /nfs/dbraw/zinc/46/14/19/573461419.db2.gz SUDFDBBFCCXZRX-VIFPVBQESA-N 0 0 195.218 0.780 10 0 ACAERN Cc1n[nH]c(C)c1CCCO 258497910 573461427 /nfs/dbraw/zinc/46/14/27/573461427.db2.gz KPSLMMMHDPNHFH-UHFFFAOYSA-N 0 0 154.213 0.951 10 0 ACAERN Cc1cc(O)c(CON)cc1O 258033008 573461428 /nfs/dbraw/zinc/46/14/28/573461428.db2.gz PITOOHGEZADMJX-UHFFFAOYSA-N 0 0 169.180 0.797 10 0 ACAERN CO[C@@]1(C(=O)[O-])CC[N@@H+](C2CC2)C1 257814568 573461444 /nfs/dbraw/zinc/46/14/44/573461444.db2.gz CMCVOVCKCFYHAI-VIFPVBQESA-N 0 0 185.223 0.324 10 0 ACAERN CC(=O)C[C@H]1CCCN1C=O 86496848 573461447 /nfs/dbraw/zinc/46/14/47/573461447.db2.gz VGQHTCWRBLVJSM-MRVPVSSYSA-N 0 0 155.197 0.586 10 0 ACAERN [NH3+][C@@H]([C@@H]1CCCOC1)C1(C(=O)[O-])CC1 258035395 573467632 /nfs/dbraw/zinc/46/76/32/573467632.db2.gz IYAPMYAMTKMHEN-SFYZADRCSA-N 0 0 199.250 0.605 10 0 ACAERN COC(=O)[C@H](NC/C=C/CO)C1CC1 717443025 573467690 /nfs/dbraw/zinc/46/76/90/573467690.db2.gz SGJPBNQWNANKNB-GKQMSVHHSA-N 0 0 199.250 0.076 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)N1CCC(=O)CC1 689885632 573467695 /nfs/dbraw/zinc/46/76/95/573467695.db2.gz IUZIDQNDMNMDPH-BDAKNGLRSA-N 0 0 197.234 0.213 10 0 ACAERN COc1c(O)ccc(CON)c1F 258036261 573467729 /nfs/dbraw/zinc/46/77/29/573467729.db2.gz JNNPXXJVEAQWEB-UHFFFAOYSA-N 0 0 187.170 0.930 10 0 ACAERN CCOC[C@@](C)(O)COC 86518785 573467738 /nfs/dbraw/zinc/46/77/38/573467738.db2.gz YPRDFAQYDSCXRP-ZETCQYMHSA-N 0 0 148.202 0.420 10 0 ACAERN O[C@H]1CCc2nc(C3CC3)nn2C1 258356836 573467775 /nfs/dbraw/zinc/46/77/75/573467775.db2.gz LPJNTNZZIXSEBG-ZETCQYMHSA-N 0 0 179.223 0.463 10 0 ACAERN O=C1COC[C@H](CO)N1c1ccco1 258035237 573467785 /nfs/dbraw/zinc/46/77/85/573467785.db2.gz HPGGTVBYOXMJCN-ZETCQYMHSA-N 0 0 197.190 0.004 10 0 ACAERN COC(=O)[C@H](C)Cc1cc[nH]n1 259612348 573467796 /nfs/dbraw/zinc/46/77/96/573467796.db2.gz FBJRJGPKYLTIKM-ZCFIWIBFSA-N 0 0 168.196 0.761 10 0 ACAERN [NH3+][C@H]([C@@H]1CCCOC1)C1(C(=O)[O-])CC1 258035385 573467797 /nfs/dbraw/zinc/46/77/97/573467797.db2.gz IYAPMYAMTKMHEN-HTQZYQBOSA-N 0 0 199.250 0.605 10 0 ACAERN O=c1c2c([n-]n1[C@H]1CC[NH2+]C1)COC2 257815637 573467104 /nfs/dbraw/zinc/46/71/04/573467104.db2.gz DCRYNNUXVFVBHS-LURJTMIESA-N 0 0 195.222 0.153 10 0 ACAERN CC(C)(C)[C@@](F)(C[NH3+])C(=O)[O-] 107273996 573467846 /nfs/dbraw/zinc/46/78/46/573467846.db2.gz ZZDLOOQUBNFMEU-SSDOTTSWSA-N 0 0 163.192 0.784 10 0 ACAERN [NH3+][C@@H]([C@H]1CCCOC1)C1(C(=O)[O-])CC1 258035399 573467138 /nfs/dbraw/zinc/46/71/38/573467138.db2.gz IYAPMYAMTKMHEN-YUMQZZPRSA-N 0 0 199.250 0.605 10 0 ACAERN CCOC[C@]1(O)CCOC1 86518894 573467145 /nfs/dbraw/zinc/46/71/45/573467145.db2.gz JGHHPLCGRFTAEE-SSDOTTSWSA-N 0 0 146.186 0.174 10 0 ACAERN COC(=O)C(F)(F)[C@@H]1CCCO1 257815804 573467164 /nfs/dbraw/zinc/46/71/64/573467164.db2.gz CYYYZRPANUGQKY-YFKPBYRVSA-N 0 0 180.150 0.974 10 0 ACAERN CCCC[C@@H](NN)[C@H]1COCCO1 130099051 573467212 /nfs/dbraw/zinc/46/72/12/573467212.db2.gz OJJVZBFEESSEIA-RKDXNWHRSA-N 0 0 188.271 0.424 10 0 ACAERN COC1(CO)CSC1 257815848 573467215 /nfs/dbraw/zinc/46/72/15/573467215.db2.gz BJGDXVIPBKHMKS-UHFFFAOYSA-N 0 0 134.200 0.111 10 0 ACAERN [NH3+][C@H]([C@H]1CCCOC1)C1(C(=O)[O-])CC1 258035389 573467227 /nfs/dbraw/zinc/46/72/27/573467227.db2.gz IYAPMYAMTKMHEN-JGVFFNPUSA-N 0 0 199.250 0.605 10 0 ACAERN Cc1ccc([C@H]2CNC(=O)CO2)o1 258387417 573467228 /nfs/dbraw/zinc/46/72/28/573467228.db2.gz NBDDFNGTDHYBNC-MRVPVSSYSA-N 0 0 181.191 0.776 10 0 ACAERN c1nnc([C@H]2CSCCN2)s1 257815937 573467276 /nfs/dbraw/zinc/46/72/76/573467276.db2.gz DDCVOGQWMZXABC-RXMQYKEDSA-N 0 0 187.293 0.916 10 0 ACAERN COC[C@H](C)[NH2+]C1(C(=O)[O-])CC1 126278036 573467279 /nfs/dbraw/zinc/46/72/79/573467279.db2.gz CBGZNHSOUVWYPI-LURJTMIESA-N 0 0 173.212 0.228 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])C1=CCSCC1 238409961 573467283 /nfs/dbraw/zinc/46/72/83/573467283.db2.gz LDFDLBFMYPFNKP-QMMMGPOBSA-N 0 0 187.264 0.852 10 0 ACAERN COCCCc1nn(C)cc1CO 258393200 573467288 /nfs/dbraw/zinc/46/72/88/573467288.db2.gz BGMAGZVJLCTAMN-UHFFFAOYSA-N 0 0 184.239 0.491 10 0 ACAERN [NH3+][C@](CF)(C(=O)[O-])C1CCCC1 257815758 573467290 /nfs/dbraw/zinc/46/72/90/573467290.db2.gz CXISHBMCAGGZSM-QMMMGPOBSA-N 0 0 175.203 0.928 10 0 ACAERN CN1CC(=O)Nc2cccc(O)c21 258393171 573467291 /nfs/dbraw/zinc/46/72/91/573467291.db2.gz BFGUQCDQZVVBTD-UHFFFAOYSA-N 0 0 178.191 0.781 10 0 ACAERN COCC(=O)C1(C(=O)OC)CCC1 86502258 573467297 /nfs/dbraw/zinc/46/72/97/573467297.db2.gz ONCTYBPWLABKQV-UHFFFAOYSA-N 0 0 186.207 0.545 10 0 ACAERN CCOC(=O)[C@@H]1Cc2ocnc2CN1 258034914 573467312 /nfs/dbraw/zinc/46/73/12/573467312.db2.gz PLVOOUHKGVOXHP-LURJTMIESA-N 0 0 196.206 0.252 10 0 ACAERN COCCc1cc(Cl)c(N)nn1 259461925 573467317 /nfs/dbraw/zinc/46/73/17/573467317.db2.gz MZCIDYHYQAWMDJ-UHFFFAOYSA-N 0 0 187.630 0.901 10 0 ACAERN CC(=O)c1csc(CCO)n1 258036770 573467319 /nfs/dbraw/zinc/46/73/19/573467319.db2.gz KEKNICCVIIGAGK-UHFFFAOYSA-N 0 0 171.221 0.881 10 0 ACAERN CN1C[C@H](c2ccc(N)cc2)NC1=O 257815975 573467325 /nfs/dbraw/zinc/46/73/25/573467325.db2.gz DETXILDJMXAGHO-SECBINFHSA-N 0 0 191.234 0.965 10 0 ACAERN C[C@@H]1OCC(C)(C)[C@H](CO)O1 238409586 573467339 /nfs/dbraw/zinc/46/73/39/573467339.db2.gz LBJYGPPXOBTUMQ-RQJHMYQMSA-N 0 0 160.213 0.766 10 0 ACAERN C[C@@H]1OCC(C)(C)[C@@H](CO)O1 238409561 573467352 /nfs/dbraw/zinc/46/73/52/573467352.db2.gz LBJYGPPXOBTUMQ-RNFRBKRXSA-N 0 0 160.213 0.766 10 0 ACAERN CN[C@H]1Oc2ccccc2NC1=O 259612413 573467362 /nfs/dbraw/zinc/46/73/62/573467362.db2.gz VRHJTDYZTCJLBW-VIFPVBQESA-N 0 0 178.191 0.563 10 0 ACAERN CN1C[C@@H](c2ccc(N)cc2)NC1=O 257815976 573467376 /nfs/dbraw/zinc/46/73/76/573467376.db2.gz DETXILDJMXAGHO-VIFPVBQESA-N 0 0 191.234 0.965 10 0 ACAERN O=C1C[C@@H](O)[C@@H](c2cccc(O)c2)N1 257815550 573467403 /nfs/dbraw/zinc/46/74/03/573467403.db2.gz CYIVEIXAAHPOMT-PSASIEDQSA-N 0 0 193.202 0.314 10 0 ACAERN COc1cc(CO)nnc1C 238409812 573467408 /nfs/dbraw/zinc/46/74/08/573467408.db2.gz FNVMGNAXZSVSJW-UHFFFAOYSA-N 0 0 154.169 0.286 10 0 ACAERN COC(=O)C=C1COCCCN1 258034857 573467431 /nfs/dbraw/zinc/46/74/31/573467431.db2.gz PKQPWOBOTBAXID-FNORWQNLSA-N 0 0 171.196 0.053 10 0 ACAERN C[C@@H]1CC(=O)C[C@@H]2NC(=O)CC[C@H]21 238409822 573467454 /nfs/dbraw/zinc/46/74/54/573467454.db2.gz VBVPJUHJVSHHNF-YEPSODPASA-N 0 0 181.235 0.880 10 0 ACAERN Cc1nc2n(n1)CC[C@H](CO)C2 258391421 573467459 /nfs/dbraw/zinc/46/74/59/573467459.db2.gz NEACDKWOTHPEPY-ZETCQYMHSA-N 0 0 167.212 0.141 10 0 ACAERN C[C@@H]1OC(=O)C2=C(O)CC[C@H]21 238405717 573467508 /nfs/dbraw/zinc/46/75/08/573467508.db2.gz KAUOWACGUDPWBT-VPLCAKHXSA-N 0 0 154.165 0.527 10 0 ACAERN OC[C@@H]1CCCc2nncn21 258393784 573467529 /nfs/dbraw/zinc/46/75/29/573467529.db2.gz UMPJDSNZIKMTBV-LURJTMIESA-N 0 0 153.185 0.148 10 0 ACAERN CC[C@@H](C)NC(=O)C=O 258663425 573467544 /nfs/dbraw/zinc/46/75/44/573467544.db2.gz GZTHYKALRHVHKC-RXMQYKEDSA-N 0 0 129.159 0.100 10 0 ACAERN [NH3+]CCC[P@@](=O)([O-])C1(O)CCC1 138439378 573467573 /nfs/dbraw/zinc/46/75/73/573467573.db2.gz SEYNPTKHXORWNI-UHFFFAOYSA-N 0 0 193.183 0.478 10 0 ACAERN C[C@H]1C[C@H]1CN(C)c1nnc(N)o1 235600974 573467581 /nfs/dbraw/zinc/46/75/81/573467581.db2.gz GYTFVGYOKDHLRB-WDSKDSINSA-N 0 0 182.227 0.744 10 0 ACAERN CC[C@H](CN1C(=O)C=C(C)C1=O)OC 308593132 573472069 /nfs/dbraw/zinc/47/20/69/573472069.db2.gz WUKWXIVPTIKRTK-MRVPVSSYSA-N 0 0 197.234 0.727 10 0 ACAERN C[C@@H](O)[C@@H](CO)C1=CCC=C1 238410054 573472074 /nfs/dbraw/zinc/47/20/74/573472074.db2.gz DQNXIWZBCQFOMG-VXNVDRBHSA-N 0 0 154.209 0.862 10 0 ACAERN CCOCC(=O)COC 86521436 573472081 /nfs/dbraw/zinc/47/20/81/573472081.db2.gz LKZMRUHOEPRRIT-UHFFFAOYSA-N 0 0 132.159 0.238 10 0 ACAERN O=C1C[C@@H]2CC[C@H](C1)C2CO 259465801 573472094 /nfs/dbraw/zinc/47/20/94/573472094.db2.gz WIEBBHGEGFDDCS-AVSFMBPQSA-N 0 0 154.209 0.984 10 0 ACAERN COC(=O)[C@@H](N)c1ncoc1C 259465617 573472104 /nfs/dbraw/zinc/47/21/04/573472104.db2.gz ARPBDGWNXZTELN-YFKPBYRVSA-N 0 0 170.168 0.156 10 0 ACAERN COC[C@@H](O)C(C)(C)OC 86524006 573472113 /nfs/dbraw/zinc/47/21/13/573472113.db2.gz JQUAYGJGPUBINX-ZCFIWIBFSA-N 0 0 148.202 0.419 10 0 ACAERN CC[C@@H]1C[C@@](O)(COC)CCO1 86520070 573472143 /nfs/dbraw/zinc/47/21/43/573472143.db2.gz VLSUTHQQYVEOLZ-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN CCC(O)(COC)COC 86520288 573472164 /nfs/dbraw/zinc/47/21/64/573472164.db2.gz HQWOMPWRABUJKJ-UHFFFAOYSA-N 0 0 148.202 0.420 10 0 ACAERN COC[C@@H](O)[C@@H]1CCCO1 86523117 573472174 /nfs/dbraw/zinc/47/21/74/573472174.db2.gz PLXIOILMQANHOK-RQJHMYQMSA-N 0 0 146.186 0.173 10 0 ACAERN COC[C@@H]1C(=O)[C@@H]2C[C@@H]2[C@@]1(C)CCO 308582980 573472187 /nfs/dbraw/zinc/47/21/87/573472187.db2.gz KTTPHFDLNSEIFC-PKIKSRDPSA-N 0 0 198.262 0.857 10 0 ACAERN COC[C@@]1(O)CCO[C@H](C)C1 86520043 573472188 /nfs/dbraw/zinc/47/21/88/573472188.db2.gz BQUQVLWSERADJS-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN Cc1cc(=O)c(C(N)=S)c[nH]1 83339914 573472197 /nfs/dbraw/zinc/47/21/97/573472197.db2.gz RWOVQOSOSZCELU-UHFFFAOYSA-N 0 0 168.221 0.318 10 0 ACAERN COCC(=O)C(C)(C)OC 86522429 573472198 /nfs/dbraw/zinc/47/21/98/573472198.db2.gz IDSBJYSPDLTEQC-UHFFFAOYSA-N 0 0 146.186 0.627 10 0 ACAERN NC(=O)c1ccc(/C=C\CO)cc1 211968926 573472242 /nfs/dbraw/zinc/47/22/42/573472242.db2.gz VEVZGWFTXONLAT-UPHRSURJSA-N 0 0 177.203 0.791 10 0 ACAERN CCC(=O)Cc1[nH][nH]c(=O)c1C 107284372 573472271 /nfs/dbraw/zinc/47/22/71/573472271.db2.gz BNYBFPGMQZILFK-UHFFFAOYSA-N 0 0 168.196 0.945 10 0 ACAERN CCOC(=O)[C@@H]1CC(=O)C[C@H](C)N1C 259464191 573472296 /nfs/dbraw/zinc/47/22/96/573472296.db2.gz AOKJSODCVGMHIM-CBAPKCEASA-N 0 0 199.250 0.601 10 0 ACAERN CONCc1c[nH]nc1C 75067527 573472321 /nfs/dbraw/zinc/47/23/21/573472321.db2.gz VOYAAPQTVUFNAL-UHFFFAOYSA-N 0 0 141.174 0.369 10 0 ACAERN CCO[C@@H](C)[C@H](O)COC 86522939 573472327 /nfs/dbraw/zinc/47/23/27/573472327.db2.gz XDFXYCUJTJVJBA-NKWVEPMBSA-N 0 0 148.202 0.419 10 0 ACAERN C[C@@H](O)[C@@H](CO)C1=CC=CC1 238410036 573472331 /nfs/dbraw/zinc/47/23/31/573472331.db2.gz NXBNZMQFQKVSJZ-VXNVDRBHSA-N 0 0 154.209 0.862 10 0 ACAERN COC[C@H](O)C1CCC1 86523006 573472358 /nfs/dbraw/zinc/47/23/58/573472358.db2.gz UPAVUQIVHMQOJV-ZETCQYMHSA-N 0 0 130.187 0.794 10 0 ACAERN Cc1c(C2CC[NH2+]CC2)[n-]n(C)c1=O 107285170 573472359 /nfs/dbraw/zinc/47/23/59/573472359.db2.gz IJKBBUGNPNBADZ-UHFFFAOYSA-N 0 0 195.266 0.489 10 0 ACAERN COC(=O)c1ccc(NCNN)cc1 258664982 573472373 /nfs/dbraw/zinc/47/23/73/573472373.db2.gz NWKYNCJJEYYMMO-UHFFFAOYSA-N 0 0 195.222 0.306 10 0 ACAERN CCOC(=O)[C@H]1NCCc2cnoc21 259462573 573472377 /nfs/dbraw/zinc/47/23/77/573472377.db2.gz AFEBUQDYWSAVPL-ZETCQYMHSA-N 0 0 196.206 0.425 10 0 ACAERN COC(=O)c1cc(=O)[nH]c2c1OCC2 259465625 573472399 /nfs/dbraw/zinc/47/23/99/573472399.db2.gz ARRUYEXXTRMJKJ-UHFFFAOYSA-N 0 0 195.174 0.509 10 0 ACAERN COc1cc([C@@H]2COCCN2)on1 75067845 573472430 /nfs/dbraw/zinc/47/24/30/573472430.db2.gz SOLZXKLUAJEALA-LURJTMIESA-N 0 0 184.195 0.344 10 0 ACAERN COCC(=O)c1ccn(C)n1 86521831 573472445 /nfs/dbraw/zinc/47/24/45/573472445.db2.gz YCEUOJKGZRQDAQ-UHFFFAOYSA-N 0 0 154.169 0.249 10 0 ACAERN COC(=O)c1cccnc1[C@H](C)[NH3+] 238410196 573472471 /nfs/dbraw/zinc/47/24/71/573472471.db2.gz JQWRXFWYCDOZDH-LURJTMIESA-N 0 0 180.207 0.888 10 0 ACAERN CCCOCC(=O)CN(C)C 86522413 573472474 /nfs/dbraw/zinc/47/24/74/573472474.db2.gz CZFQRWBSCGNMDW-UHFFFAOYSA-N 0 0 159.229 0.544 10 0 ACAERN COC(=O)C(=O)N(C)c1ccc(C)o1 258663172 573472478 /nfs/dbraw/zinc/47/24/78/573472478.db2.gz BTWHMLZPWCOHFS-UHFFFAOYSA-N 0 0 197.190 0.724 10 0 ACAERN CCn1cncc1[C@@H](O)COC 86521241 573472505 /nfs/dbraw/zinc/47/25/05/573472505.db2.gz OIIFFONPBSBOHV-QMMMGPOBSA-N 0 0 170.212 0.583 10 0 ACAERN C[C@@H](O)[C@@H](CO)C1C=CC=C1 238410077 573472511 /nfs/dbraw/zinc/47/25/11/573472511.db2.gz SPQNTFSCPMHTJH-VXNVDRBHSA-N 0 0 154.209 0.718 10 0 ACAERN CC(=O)C[C@H]1CC(=O)C[C@@H](C)[NH2+]1 238410046 573472519 /nfs/dbraw/zinc/47/25/19/573472519.db2.gz JYBVWOWJTYQKIV-SVRRBLITSA-N 0 0 169.224 0.675 10 0 ACAERN COCCC[C@@H]1OC[C@H](CO)O1 258398994 573472533 /nfs/dbraw/zinc/47/25/33/573472533.db2.gz BZFFTZYAYSPAPQ-JGVFFNPUSA-N 0 0 176.212 0.147 10 0 ACAERN Cc1c(C(C)(C)[NH3+])[n-]n(C)c1=O 107284556 573472549 /nfs/dbraw/zinc/47/25/49/573472549.db2.gz JJYYOXMBDNKBSG-UHFFFAOYSA-N 0 0 169.228 0.628 10 0 ACAERN CO[C@](C)(C(N)=O)C(F)(F)F 238410169 573472577 /nfs/dbraw/zinc/47/25/77/573472577.db2.gz BBJXLWZQXUKRPQ-SCSAIBSYSA-N 0 0 171.118 0.439 10 0 ACAERN CC(C)(C)N1C(=O)OCC[C@H]1CO 259465386 573472580 /nfs/dbraw/zinc/47/25/80/573472580.db2.gz XMJRCPIACJQAEF-ZETCQYMHSA-N 0 0 187.239 0.988 10 0 ACAERN COC[C@H](O)[C@@H]1CCCOC1 86519787 573472581 /nfs/dbraw/zinc/47/25/81/573472581.db2.gz UBSGKSODCGIFLG-SFYZADRCSA-N 0 0 160.213 0.420 10 0 ACAERN CCOC(=O)Cc1nc2n(n1)CCC2 259462846 573472588 /nfs/dbraw/zinc/47/25/88/573472588.db2.gz AIQLIPQVZWNAET-UHFFFAOYSA-N 0 0 195.222 0.330 10 0 ACAERN C[C@@H]1Cc2ncccc2C(=O)N1 238410214 573472590 /nfs/dbraw/zinc/47/25/90/573472590.db2.gz NYCNFCYVVPOGJM-ZCFIWIBFSA-N 0 0 162.192 0.756 10 0 ACAERN CC[C@H]1C[C@@](O)(COC)CCO1 86520071 573472591 /nfs/dbraw/zinc/47/25/91/573472591.db2.gz VLSUTHQQYVEOLZ-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2OCCC[C@H]2N1 259465664 573472610 /nfs/dbraw/zinc/47/26/10/573472610.db2.gz ASFIXALPPDLOAQ-GJMOJQLCSA-N 0 0 185.223 0.069 10 0 ACAERN O=c1cc(C[C@@H]2CCC[NH2+]2)o[n-]1 107282989 573472612 /nfs/dbraw/zinc/47/26/12/573472612.db2.gz VMXWQOLMOOHENS-LURJTMIESA-N 0 0 168.196 0.262 10 0 ACAERN CCOC(=O)c1nc2c([nH]1)CCN2C 259464124 573472624 /nfs/dbraw/zinc/47/26/24/573472624.db2.gz ANEKRPNIMZFNOD-UHFFFAOYSA-N 0 0 195.222 0.579 10 0 ACAERN COC(=O)[C@@H]1C[C@H]2OCCC[C@@H]2N1 259465654 573472641 /nfs/dbraw/zinc/47/26/41/573472641.db2.gz ASFIXALPPDLOAQ-BIIVOSGPSA-N 0 0 185.223 0.069 10 0 ACAERN COC[C@H](C)Nc1cncc(OC)n1 308593117 573472650 /nfs/dbraw/zinc/47/26/50/573472650.db2.gz LCZQMDCUKJDSBS-ZETCQYMHSA-N 0 0 197.238 0.932 10 0 ACAERN C[C@@H]1OCC[C@@H](CCO)O1 238410218 573472662 /nfs/dbraw/zinc/47/26/62/573472662.db2.gz SGBCOTFBJQURAN-RNFRBKRXSA-N 0 0 146.186 0.520 10 0 ACAERN Cc1c(C2CC[NH2+]CC2)[n-]n(C)c1=O 107284582 573472712 /nfs/dbraw/zinc/47/27/12/573472712.db2.gz KEMIKPOBAPEYIY-UHFFFAOYSA-N 0 0 195.266 0.901 10 0 ACAERN CCOC[C@@]1(O)CCO[C@@H](C)C1 86520030 573472767 /nfs/dbraw/zinc/47/27/67/573472767.db2.gz RPJLVWWBSLDSEE-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN O=Cc1nnc([C@H]2CCCCN2)o1 83340536 573472775 /nfs/dbraw/zinc/47/27/75/573472775.db2.gz BYHQKWQMNIUMHG-ZCFIWIBFSA-N 0 0 181.195 0.697 10 0 ACAERN COCCn1ccc(NC2COC2)n1 308583223 573472783 /nfs/dbraw/zinc/47/27/83/573472783.db2.gz HKASQZWZKIIOLA-UHFFFAOYSA-N 0 0 197.238 0.340 10 0 ACAERN CCOCC(=O)CSC 86521518 573472790 /nfs/dbraw/zinc/47/27/90/573472790.db2.gz INZOBUZXHXTRCR-UHFFFAOYSA-N 0 0 148.227 0.955 10 0 ACAERN COC(=O)C[C@H]1Cc2[nH]nc(C)c2C1 259465634 573472802 /nfs/dbraw/zinc/47/28/02/573472802.db2.gz ARZXLEMBAAMHJF-SSDOTTSWSA-N 0 0 194.234 0.996 10 0 ACAERN C/C=C\C[C@@H](CO)NC(=O)NOC 308391812 573472805 /nfs/dbraw/zinc/47/28/05/573472805.db2.gz ZZBRFPRJWSPHSF-AVALRIAPSA-N 0 0 188.227 0.174 10 0 ACAERN C[C@H]1Oc2c(CO)cccc2NC1=O 258398843 573472808 /nfs/dbraw/zinc/47/28/08/573472808.db2.gz BWTKDUFPYLMXMR-ZCFIWIBFSA-N 0 0 193.202 0.898 10 0 ACAERN CCNC(=O)/C=C\CC(=O)NCC 308391819 573472809 /nfs/dbraw/zinc/47/28/09/573472809.db2.gz ZZBZNYNZGOPZJZ-WAYWQWQTSA-N 0 0 184.239 0.205 10 0 ACAERN Cc1c([C@H]2CCC[NH2+]C2)[n-]n(C)c1=O 107284821 573472810 /nfs/dbraw/zinc/47/28/10/573472810.db2.gz UQGUAXVRSCBBLU-YUMQZZPRSA-N 0 0 195.266 0.450 10 0 ACAERN COC[C@H](O)c1ccn(C)n1 86523102 573472813 /nfs/dbraw/zinc/47/28/13/573472813.db2.gz UADMPRATPWACRL-ZETCQYMHSA-N 0 0 156.185 0.100 10 0 ACAERN COCC(=O)[C@@H]1C[C@H]1C 86522082 573472843 /nfs/dbraw/zinc/47/28/43/573472843.db2.gz QTDUFYAOKOLFEU-PHDIDXHHSA-N 0 0 128.171 0.858 10 0 ACAERN CCN(C)C(=O)C[C@@H](C)C(=O)OC 308391634 573472857 /nfs/dbraw/zinc/47/28/57/573472857.db2.gz ZXTGRBKYVKSGAY-SSDOTTSWSA-N 0 0 187.239 0.664 10 0 ACAERN COC[C@](O)(c1cn(C)nn1)C(C)C 308595034 573481357 /nfs/dbraw/zinc/48/13/57/573481357.db2.gz 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/nfs/dbraw/zinc/50/34/22/573503422.db2.gz FHTKKWOURJWRQZ-CIUDSAMLSA-N 0 0 198.266 0.286 10 0 ACAERN C[C@@H]1C[C@@](C)(C(=O)[O-])CC[NH2+]1 258048668 573503466 /nfs/dbraw/zinc/50/34/66/573503466.db2.gz RDUKTJNCHKWQSQ-SVRRBLITSA-N 0 0 157.213 0.849 10 0 ACAERN CC(C)CCCN(C)C(=O)C(N)=O 258715119 573503503 /nfs/dbraw/zinc/50/35/03/573503503.db2.gz IHBGAQPMWMSZSG-UHFFFAOYSA-N 0 0 186.255 0.366 10 0 ACAERN OCCN1CCNc2c(O)cccc21 258049390 573503525 /nfs/dbraw/zinc/50/35/25/573503525.db2.gz HLKYWLCQVVHVLU-UHFFFAOYSA-N 0 0 194.234 0.616 10 0 ACAERN C[C@H]1C[C@](C)(C(=O)[O-])CC[NH2+]1 258048664 573503551 /nfs/dbraw/zinc/50/35/51/573503551.db2.gz RDUKTJNCHKWQSQ-POYBYMJQSA-N 0 0 157.213 0.849 10 0 ACAERN COc1n[nH]c(N)c1Cl 107317255 573503569 /nfs/dbraw/zinc/50/35/69/573503569.db2.gz GMGGUSFUZVYSMP-UHFFFAOYSA-N 0 0 147.565 0.654 10 0 ACAERN COc1ncc(O)c(N(C)C)n1 238419677 573503585 /nfs/dbraw/zinc/50/35/85/573503585.db2.gz FDDZGEOZXQGGCI-UHFFFAOYSA-N 0 0 169.184 0.257 10 0 ACAERN COC(=O)COC(=O)C[C@@H]1C[C@@H]1C 308398617 573503595 /nfs/dbraw/zinc/50/35/95/573503595.db2.gz FZJYRJZHDGERKW-BQBZGAKWSA-N 0 0 186.207 0.749 10 0 ACAERN COC(=O)c1noc(C(C)=O)c1C 211866643 573503597 /nfs/dbraw/zinc/50/35/97/573503597.db2.gz ONUXVZYWKIRKEE-UHFFFAOYSA-N 0 0 183.163 0.972 10 0 ACAERN C=C=C[C@@H](O)[C@H](C)O 238419971 573503604 /nfs/dbraw/zinc/50/36/04/573503604.db2.gz AUNNHCAKQWSVNY-NTSWFWBYSA-N 0 0 114.144 0.069 10 0 ACAERN N#CN1C[C@H](c2cccnc2)NC1=O 259480835 573503614 /nfs/dbraw/zinc/50/36/14/573503614.db2.gz OPYKNYYZHHWAAB-MRVPVSSYSA-N 0 0 188.190 0.629 10 0 ACAERN Cn1nc(C=O)c2c1CSC2 107322302 573505547 /nfs/dbraw/zinc/50/55/47/573505547.db2.gz OTVCVGRSPGLGPX-UHFFFAOYSA-N 0 0 168.221 0.979 10 0 ACAERN CC[C@H](OC)C(=O)N1CCCN1 308399491 573505560 /nfs/dbraw/zinc/50/55/60/573505560.db2.gz HFYUPJJFWWCFMT-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN C[C@H](O)[C@H](C)Sc1cncc(N)n1 235610299 573505562 /nfs/dbraw/zinc/50/55/62/573505562.db2.gz HUTLOZBWTXRBQG-WDSKDSINSA-N 0 0 199.279 0.920 10 0 ACAERN NC(=O)CCCCC(=O)NCCF 308400011 573505574 /nfs/dbraw/zinc/50/55/74/573505574.db2.gz HRWKIHBGMZHTMJ-UHFFFAOYSA-N 0 0 190.218 0.118 10 0 ACAERN CC(C)C[NH2+]C[C@@H]1C[C@H]1C(=O)[O-] 258717880 573505583 /nfs/dbraw/zinc/50/55/83/573505583.db2.gz TWCWDLILGNQZOB-JGVFFNPUSA-N 0 0 171.240 0.953 10 0 ACAERN CO[C@@H](C)c1ncnc(N)n1 86591898 573505588 /nfs/dbraw/zinc/50/55/88/573505588.db2.gz SUZSNPFBMDIKGA-BYPYZUCNSA-N 0 0 154.173 0.161 10 0 ACAERN COC(=O)NCC(=O)OCCCF 308396170 573504893 /nfs/dbraw/zinc/50/48/93/573504893.db2.gz DHIUEURQNUYZPE-UHFFFAOYSA-N 0 0 193.174 0.245 10 0 ACAERN CO[C@H](C)c1ncnc(N)n1 86591899 573504919 /nfs/dbraw/zinc/50/49/19/573504919.db2.gz SUZSNPFBMDIKGA-SCSAIBSYSA-N 0 0 154.173 0.161 10 0 ACAERN C[C@@H]1CC(C)(C)NC(=O)C1=N 238419974 573504940 /nfs/dbraw/zinc/50/49/40/573504940.db2.gz YXPCHAQSIMTWQI-RXMQYKEDSA-N 0 0 154.213 0.941 10 0 ACAERN COCCCCN1CCO[C@H]2C[C@H]21 308396028 573504946 /nfs/dbraw/zinc/50/49/46/573504946.db2.gz DKAQIDFTOWGDPV-ZJUUUORDSA-N 0 0 185.267 0.886 10 0 ACAERN Cc1ccc(CON)cc1N 259480997 573504973 /nfs/dbraw/zinc/50/49/73/573504973.db2.gz PBKIELDSSSTWES-UHFFFAOYSA-N 0 0 152.197 0.968 10 0 ACAERN C[C@H](O)C(=O)N(C)c1ccccn1 258714226 573505010 /nfs/dbraw/zinc/50/50/10/573505010.db2.gz GATYVRFIPZJZHU-ZETCQYMHSA-N 0 0 180.207 0.425 10 0 ACAERN CNc1nn(C)c(N)c1Cl 107317198 573505049 /nfs/dbraw/zinc/50/50/49/573505049.db2.gz ROITYKOJKCNIJH-UHFFFAOYSA-N 0 0 160.608 0.697 10 0 ACAERN C[C@@H]1CCc2cn(C(N)=O)nc2C1 238419004 573505099 /nfs/dbraw/zinc/50/50/99/573505099.db2.gz LBTITMYCEAOGIB-ZCFIWIBFSA-N 0 0 179.223 0.935 10 0 ACAERN C[C@@H]1CC(C)(C)N(C)C(=O)C1=O 238419748 573505135 /nfs/dbraw/zinc/50/51/35/573505135.db2.gz IACVTXRTXKFPRE-ZCFIWIBFSA-N 0 0 169.224 0.832 10 0 ACAERN C[C@@H]1CCc2nn(C(N)=O)cc2C1 238419372 573505142 /nfs/dbraw/zinc/50/51/42/573505142.db2.gz AWTRFUNEFFFABP-ZCFIWIBFSA-N 0 0 179.223 0.935 10 0 ACAERN COC(=O)C(C)(C)C[S@](C)=O 86595636 573505150 /nfs/dbraw/zinc/50/51/50/573505150.db2.gz RUFKDGCQCFTZRG-LLVKDONJSA-N 0 0 178.253 0.564 10 0 ACAERN Nc1cc(-c2ccncc2)c(N)nn1 258708550 573505181 /nfs/dbraw/zinc/50/51/81/573505181.db2.gz YPPWTQXYYWXHOI-UHFFFAOYSA-N 0 0 187.206 0.703 10 0 ACAERN COC(=O)[C@H](CO)[C@H]1CCSC1 258049385 573505188 /nfs/dbraw/zinc/50/51/88/573505188.db2.gz HLKNJXXKBQPFSJ-NKWVEPMBSA-N 0 0 190.264 0.521 10 0 ACAERN N#CN1C[C@@H](c2cccnc2)NC1=O 259480836 573505189 /nfs/dbraw/zinc/50/51/89/573505189.db2.gz OPYKNYYZHHWAAB-QMMMGPOBSA-N 0 0 188.190 0.629 10 0 ACAERN Nc1cc(-c2ccco2)c(=O)[nH]n1 258718170 573505193 /nfs/dbraw/zinc/50/51/93/573505193.db2.gz ZJOSHHHVGUXUJV-UHFFFAOYSA-N 0 0 177.163 0.612 10 0 ACAERN COC[C@@H](C)C[N@H+](C)/C=C/C(=O)[O-] 308400088 573505267 /nfs/dbraw/zinc/50/52/67/573505267.db2.gz HUFUNHKMCXEJFI-ZJELKQJVSA-N 0 0 187.239 0.799 10 0 ACAERN O=C([O-])C[NH2+]C/C=C\c1ccco1 308400426 573505280 /nfs/dbraw/zinc/50/52/80/573505280.db2.gz HXQVGFCYXQBOCO-IWQZZHSRSA-N 0 0 181.191 0.967 10 0 ACAERN OCCc1cccc(-n2cncn2)c1 258047881 573505299 /nfs/dbraw/zinc/50/52/99/573505299.db2.gz KLMLBRZHBBRSOX-UHFFFAOYSA-N 0 0 189.218 0.802 10 0 ACAERN CC[C@H](F)C[C@@H]([NH3+])C(=O)[O-] 211860951 573505305 /nfs/dbraw/zinc/50/53/05/573505305.db2.gz QCHAWRHWVSBYPG-CRCLSJGQSA-N 0 0 149.165 0.537 10 0 ACAERN CNc1c(Cl)c(N)nn1C 107317564 573505347 /nfs/dbraw/zinc/50/53/47/573505347.db2.gz BPGCTXLKYZTJRX-UHFFFAOYSA-N 0 0 160.608 0.697 10 0 ACAERN Nc1ccn2nc(Cl)nc2c1 107320089 573505388 /nfs/dbraw/zinc/50/53/88/573505388.db2.gz YRRMZJZSDYKOAH-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN Cc1ccsc1NC(CO)CO 258711719 573505398 /nfs/dbraw/zinc/50/53/98/573505398.db2.gz LGJFYFCHIDENFI-UHFFFAOYSA-N 0 0 187.264 0.822 10 0 ACAERN Cc1noc(NC/C=C\CO)n1 717459756 573505404 /nfs/dbraw/zinc/50/54/04/573505404.db2.gz MXEWNNQUHPQIGQ-IHWYPQMZSA-N 0 0 169.184 0.338 10 0 ACAERN CC(C)[N@@H+]1CCc2[nH]oc(=O)c2C1 107229378 573505415 /nfs/dbraw/zinc/50/54/15/573505415.db2.gz LBHQNJSLKNVFAQ-UHFFFAOYSA-N 0 0 182.223 0.734 10 0 ACAERN CCc1nc2cc(N)ccn2n1 107313434 573505430 /nfs/dbraw/zinc/50/54/30/573505430.db2.gz HPQNNUBDYNBOBG-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN CCCc1c[nH]c([C@@H]([NH3+])CC(=O)[O-])n1 259108587 573505458 /nfs/dbraw/zinc/50/54/58/573505458.db2.gz OSTLQWQGYKCHCD-ZETCQYMHSA-N 0 0 197.238 0.837 10 0 ACAERN Cc1ccc(C=O)c([C@H]([NH3+])C(=O)[O-])c1 258050482 573505496 /nfs/dbraw/zinc/50/54/96/573505496.db2.gz KQDJLNBLKVAANB-VIFPVBQESA-N 0 0 193.202 0.892 10 0 ACAERN Nc1cccc2nnc(Cl)n12 107320697 573505504 /nfs/dbraw/zinc/50/55/04/573505504.db2.gz ABDMDDQDHGETEO-UHFFFAOYSA-N 0 0 168.587 0.965 10 0 ACAERN CO[C@@H](C)c1ncc(C=O)cn1 86591115 573505510 /nfs/dbraw/zinc/50/55/10/573505510.db2.gz WDNHPGVEBLYOSA-LURJTMIESA-N 0 0 166.180 0.997 10 0 ACAERN CSCCC(=C=O)NC(C)=O 238418918 573505526 /nfs/dbraw/zinc/50/55/26/573505526.db2.gz ORONBNHEPIWYLD-UHFFFAOYSA-N 0 0 173.237 0.591 10 0 ACAERN CS[C@](C)(C[NH3+])C(=O)[O-] 211862254 573505533 /nfs/dbraw/zinc/50/55/33/573505533.db2.gz HPKQILOHLNRLSX-RXMQYKEDSA-N 0 0 149.215 0.151 10 0 ACAERN CNCc1noc([C@@H]2CCO[C@@H]2C)n1 86761028 573606581 /nfs/dbraw/zinc/60/65/81/573606581.db2.gz SDOQSSWIGYXVSU-RNFRBKRXSA-N 0 0 197.238 0.681 10 0 ACAERN C1=CO[C@H](CNCc2nnco2)CC1 308647314 573606606 /nfs/dbraw/zinc/60/66/06/573606606.db2.gz IIGNSEABTTZGMY-QMMMGPOBSA-N 0 0 195.222 0.852 10 0 ACAERN NN1CCN(c2nccs2)CC1 96308173 573606628 /nfs/dbraw/zinc/60/66/28/573606628.db2.gz XSZHEAQOPJKRKI-UHFFFAOYSA-N 0 0 184.268 0.139 10 0 ACAERN CC(=O)[C@H](C)NC(=O)[C@H]1CCO[C@@H]1C 86757878 573606637 /nfs/dbraw/zinc/60/66/37/573606637.db2.gz QOKPIBAUQHBXBD-ZQARSLAVSA-N 0 0 199.250 0.505 10 0 ACAERN Cc1cnn(C[C@H](C)[NH2+]CC(=O)[O-])c1 308647897 573606647 /nfs/dbraw/zinc/60/66/47/573606647.db2.gz IPVKHBUBACGFIQ-QMMMGPOBSA-N 0 0 197.238 0.254 10 0 ACAERN C[C@@H]1OCC[C@H]1C(=O)Cc1ncc[nH]1 86756581 573606664 /nfs/dbraw/zinc/60/66/64/573606664.db2.gz KZMUFFBMJAVUIJ-JGVFFNPUSA-N 0 0 194.234 0.946 10 0 ACAERN Cc1cc(CNCc2ncon2)on1 308647174 573606698 /nfs/dbraw/zinc/60/66/98/573606698.db2.gz HWJOBRDRBFZRBL-UHFFFAOYSA-N 0 0 194.194 0.656 10 0 ACAERN CNc1nc(Cl)c2c(n1)CNC2 259524683 573606705 /nfs/dbraw/zinc/60/67/05/573606705.db2.gz SZTMMIZTXCNYIT-UHFFFAOYSA-N 0 0 184.630 0.775 10 0 ACAERN CC(=O)[C@H](F)[C@@H]1CCCS1(=O)=O 257837332 573606743 /nfs/dbraw/zinc/60/67/43/573606743.db2.gz KZSXTXHFKKQDSZ-BQBZGAKWSA-N 0 0 194.227 0.491 10 0 ACAERN CCC(CC)CN1CNCC1=O 130580306 573606747 /nfs/dbraw/zinc/60/67/47/573606747.db2.gz XQDAQKSOWUNMRP-UHFFFAOYSA-N 0 0 170.256 0.812 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1CC[NH+](C2CC2)CC1 107434557 573606749 /nfs/dbraw/zinc/60/67/49/573606749.db2.gz CLGRZMDVOKEYIC-SECBINFHSA-N 0 0 198.266 0.273 10 0 ACAERN COC(=O)c1noc2c(=O)[nH]cnc12 259527642 573606788 /nfs/dbraw/zinc/60/67/88/573606788.db2.gz YDZJUXRDEQGIBE-UHFFFAOYSA-N 0 0 195.134 0.110 10 0 ACAERN COC(=O)[C@@H](c1ccccn1)N(C)C 259124143 573606791 /nfs/dbraw/zinc/60/67/91/573606791.db2.gz RXSDPQRCCQAKBC-SECBINFHSA-N 0 0 194.234 0.857 10 0 ACAERN Cc1ccnn1-c1n[nH]cc1N 75545685 573606794 /nfs/dbraw/zinc/60/67/94/573606794.db2.gz WPBCVYUQELRWJU-UHFFFAOYSA-N 0 0 163.184 0.486 10 0 ACAERN COC(=O)C(C)(C)C[S@@](C)=O 86595638 573506603 /nfs/dbraw/zinc/50/66/03/573506603.db2.gz RUFKDGCQCFTZRG-NSHDSACASA-N 0 0 178.253 0.564 10 0 ACAERN COCCC[C@]1(C)CNC(=O)O1 258049724 573506652 /nfs/dbraw/zinc/50/66/52/573506652.db2.gz AJVADVDUXRXADN-MRVPVSSYSA-N 0 0 173.212 0.912 10 0 ACAERN CO[C@@H](C)c1noc(CO)n1 86591570 573506678 /nfs/dbraw/zinc/50/66/78/573506678.db2.gz MOLVMKYHSIPOPE-BYPYZUCNSA-N 0 0 158.157 0.269 10 0 ACAERN CN(C(=O)CCO)c1cc[nH]c1 258712001 573506707 /nfs/dbraw/zinc/50/67/07/573506707.db2.gz CULIQUWAHCHCSM-UHFFFAOYSA-N 0 0 168.196 0.360 10 0 ACAERN O=C([O-])C[NH2+]C/C=C/c1ccco1 308400424 573506715 /nfs/dbraw/zinc/50/67/15/573506715.db2.gz HXQVGFCYXQBOCO-HNQUOIGGSA-N 0 0 181.191 0.967 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])c1ccc[nH]1 259477873 573506745 /nfs/dbraw/zinc/50/67/45/573506745.db2.gz SFMQGSJSTGBHDZ-CAHLUQPWSA-N 0 0 168.196 0.735 10 0 ACAERN COCCCCN1CCO[C@@H]2C[C@@H]21 308396027 573506748 /nfs/dbraw/zinc/50/67/48/573506748.db2.gz DKAQIDFTOWGDPV-VHSXEESVSA-N 0 0 185.267 0.886 10 0 ACAERN O=C1OC[C@H](CO)CN1C1CCCC1 259478109 573506752 /nfs/dbraw/zinc/50/67/52/573506752.db2.gz YQIVBFZWDURLPW-QMMMGPOBSA-N 0 0 199.250 0.990 10 0 ACAERN Nc1ccc2ncc(=O)[nH]c2c1N 259481392 573506760 /nfs/dbraw/zinc/50/67/60/573506760.db2.gz OQNFUYGQISDUGJ-UHFFFAOYSA-N 0 0 176.179 0.500 10 0 ACAERN Cn1cnc2c1CCC2=O 107323924 573506783 /nfs/dbraw/zinc/50/67/83/573506783.db2.gz AUSXWPUZAUAQDH-UHFFFAOYSA-N 0 0 136.154 0.549 10 0 ACAERN COC[C@@H](C)NC(=O)c1ccno1 308396160 573506808 /nfs/dbraw/zinc/50/68/08/573506808.db2.gz DHDOAIHBIQRLCH-ZCFIWIBFSA-N 0 0 184.195 0.439 10 0 ACAERN CO[C@]12CCCC(=O)[C@@H]1CC2=O 238418877 573506855 /nfs/dbraw/zinc/50/68/55/573506855.db2.gz UUFBINOQYLXTFP-IMTBSYHQSA-N 0 0 168.192 0.714 10 0 ACAERN C[C@H](C(=O)[O-])[C@H]([NH3+])c1ccc[nH]1 259477877 573506859 /nfs/dbraw/zinc/50/68/59/573506859.db2.gz SFMQGSJSTGBHDZ-FSPLSTOPSA-N 0 0 168.196 0.735 10 0 ACAERN CCC[C@@H](C(=O)[N-]OCC)[NH+](C)C 308399569 573506888 /nfs/dbraw/zinc/50/68/88/573506888.db2.gz GJXCGDDSYKYFPF-QMMMGPOBSA-N 0 0 188.271 0.784 10 0 ACAERN C[C@@H]1C[C@](C)(C(=O)[O-])CC[NH2+]1 258048659 573506957 /nfs/dbraw/zinc/50/69/57/573506957.db2.gz RDUKTJNCHKWQSQ-HTRCEHHLSA-N 0 0 157.213 0.849 10 0 ACAERN C[C@@H]1CCc2ncc(=O)[nH]c2C1 238419245 573506965 /nfs/dbraw/zinc/50/69/65/573506965.db2.gz SHEWXDHTWBBFJM-ZCFIWIBFSA-N 0 0 164.208 0.895 10 0 ACAERN C[N@H+](CCO)[C@H]1CCCC(=O)C1 86600732 573506992 /nfs/dbraw/zinc/50/69/92/573506992.db2.gz BHADHDDDOHUXEN-QMMMGPOBSA-N 0 0 171.240 0.422 10 0 ACAERN COc1ncc(O)cc1O 238419958 573506998 /nfs/dbraw/zinc/50/69/98/573506998.db2.gz BDRGXTGPBVJUHC-UHFFFAOYSA-N 0 0 141.126 0.501 10 0 ACAERN CO[C@H](C)c1n[nH]c(CO)n1 86592013 573508406 /nfs/dbraw/zinc/50/84/06/573508406.db2.gz LCVYEVIHICLINB-SCSAIBSYSA-N 0 0 157.173 0.004 10 0 ACAERN CC(C)C[NH2+]C[C@H]1C[C@H]1C(=O)[O-] 258717874 573508427 /nfs/dbraw/zinc/50/84/27/573508427.db2.gz TWCWDLILGNQZOB-HTQZYQBOSA-N 0 0 171.240 0.953 10 0 ACAERN C[C@@]1(C(=O)[O-])CC[C@H]1[NH3+] 211873374 573508453 /nfs/dbraw/zinc/50/84/53/573508453.db2.gz DTZTWMCVMWRVOF-INEUFUBQSA-N 0 0 129.159 0.198 10 0 ACAERN COCCCc1nc(C)cc(N)n1 83440653 573508478 /nfs/dbraw/zinc/50/84/78/573508478.db2.gz BLQPHWLFJYPDGI-UHFFFAOYSA-N 0 0 181.239 0.946 10 0 ACAERN CN1N[C@H](C2CCCC2)CC1=O 258501022 573508483 /nfs/dbraw/zinc/50/84/83/573508483.db2.gz KVDGAEDFCWBQPS-QMMMGPOBSA-N 0 0 168.240 0.912 10 0 ACAERN CC[C@H](CC(C)(CO)CO)[C@@H](C)O 308400437 573508487 /nfs/dbraw/zinc/50/84/87/573508487.db2.gz HXYQPFULLPDGEP-RKDXNWHRSA-N 0 0 190.283 0.774 10 0 ACAERN CCN(C)C(=O)C1(C(=O)OC)CCC1 258715294 573508489 /nfs/dbraw/zinc/50/84/89/573508489.db2.gz HNMIFZQSYCRGPT-UHFFFAOYSA-N 0 0 199.250 0.808 10 0 ACAERN CCc1nc2n(n1)C[C@@H](O)CC2 258710171 573508546 /nfs/dbraw/zinc/50/85/46/573508546.db2.gz YNVAPJSEGXXDRR-LURJTMIESA-N 0 0 167.212 0.148 10 0 ACAERN O=C(CCCO)NCCc1ccc[nH]1 258707478 573507894 /nfs/dbraw/zinc/50/78/94/573507894.db2.gz MAKXGJVISWZTAY-UHFFFAOYSA-N 0 0 196.250 0.446 10 0 ACAERN CC(C)=CC(=O)NN1CCN(C)CC1 75244041 573507906 /nfs/dbraw/zinc/50/79/06/573507906.db2.gz RMZZZONNZSKYEO-UHFFFAOYSA-N 0 0 197.282 0.231 10 0 ACAERN [NH3+][C@H]1CCc2conc21 107323638 573507912 /nfs/dbraw/zinc/50/79/12/573507912.db2.gz YIOSOBQTYWSAHY-YFKPBYRVSA-N 0 0 124.143 0.621 10 0 ACAERN CO[C@H](C)c1noc(C=O)n1 86591511 573507961 /nfs/dbraw/zinc/50/79/61/573507961.db2.gz LUNFGRVKFVQXLQ-SCSAIBSYSA-N 0 0 156.141 0.590 10 0 ACAERN COC(=O)[C@H](CO)[C@@H]1CCSC1 258049387 573508006 /nfs/dbraw/zinc/50/80/06/573508006.db2.gz HLKNJXXKBQPFSJ-RNFRBKRXSA-N 0 0 190.264 0.521 10 0 ACAERN CC(C)C[NH2+]C[C@@H]1C[C@@H]1C(=O)[O-] 258717887 573508628 /nfs/dbraw/zinc/50/86/28/573508628.db2.gz TWCWDLILGNQZOB-YUMQZZPRSA-N 0 0 171.240 0.953 10 0 ACAERN O=Cc1ccc2cnnn2c1 107324563 573508037 /nfs/dbraw/zinc/50/80/37/573508037.db2.gz SKQBASDBOMWQSS-UHFFFAOYSA-N 0 0 147.137 0.542 10 0 ACAERN CCOC(=O)COC(=O)CCOC 308396165 573508055 /nfs/dbraw/zinc/50/80/55/573508055.db2.gz DHFUJUBWHIEPEO-UHFFFAOYSA-N 0 0 190.195 0.129 10 0 ACAERN Nc1ccccc1[S@@](=O)CCCO 130273377 573508067 /nfs/dbraw/zinc/50/80/67/573508067.db2.gz RMDXTXWLASKAQZ-CYBMUJFWSA-N 0 0 199.275 0.759 10 0 ACAERN Cn1cnc2c1C(=O)CC2 107323921 573508090 /nfs/dbraw/zinc/50/80/90/573508090.db2.gz FBENROPKELLTRU-UHFFFAOYSA-N 0 0 136.154 0.549 10 0 ACAERN CNc1nc(C=O)cs1 107324364 573508093 /nfs/dbraw/zinc/50/80/93/573508093.db2.gz LTTUKHRIVAJCJW-UHFFFAOYSA-N 0 0 142.183 0.997 10 0 ACAERN CCc1nc(N)nc([C@H](C)OC)n1 86591903 573508117 /nfs/dbraw/zinc/50/81/17/573508117.db2.gz DQZABIBFQUGARM-YFKPBYRVSA-N 0 0 182.227 0.724 10 0 ACAERN CO[C@H](C)c1nc(C)cc(CO)n1 86591238 573508124 /nfs/dbraw/zinc/50/81/24/573508124.db2.gz UZVCNJOBTKMKHM-SSDOTTSWSA-N 0 0 182.223 0.985 10 0 ACAERN CO[C@@H](C)c1noc(C(C)=O)n1 86591512 573508161 /nfs/dbraw/zinc/50/81/61/573508161.db2.gz SQLWVVUSSJEWBG-YFKPBYRVSA-N 0 0 170.168 0.980 10 0 ACAERN Nc1cccc([S@@](=O)CCCO)c1 130277050 573508168 /nfs/dbraw/zinc/50/81/68/573508168.db2.gz KNQCDEQPRAUYNC-CYBMUJFWSA-N 0 0 199.275 0.759 10 0 ACAERN Cc1ncc2n1CC(=O)CC2 107324990 573508181 /nfs/dbraw/zinc/50/81/81/573508181.db2.gz MIUZTUASTXWWGI-UHFFFAOYSA-N 0 0 150.181 0.707 10 0 ACAERN CCc1nc2n(n1)C[C@H](O)CC2 258710174 573508189 /nfs/dbraw/zinc/50/81/89/573508189.db2.gz YNVAPJSEGXXDRR-ZCFIWIBFSA-N 0 0 167.212 0.148 10 0 ACAERN Cc1ncc2c(n1)C(=O)CC2 107324672 573508227 /nfs/dbraw/zinc/50/82/27/573508227.db2.gz PBBVZYOESXJOHA-UHFFFAOYSA-N 0 0 148.165 0.914 10 0 ACAERN Nc1ccccc1[S@](=O)CCCO 130273560 573508228 /nfs/dbraw/zinc/50/82/28/573508228.db2.gz RMDXTXWLASKAQZ-ZDUSSCGKSA-N 0 0 199.275 0.759 10 0 ACAERN [NH3+][C@@H]1CCc2conc21 107323636 573508230 /nfs/dbraw/zinc/50/82/30/573508230.db2.gz YIOSOBQTYWSAHY-RXMQYKEDSA-N 0 0 124.143 0.621 10 0 ACAERN Cc1ncn2c1CC(=O)CC2 107324988 573508238 /nfs/dbraw/zinc/50/82/38/573508238.db2.gz SZZBLCBYOVVHMK-UHFFFAOYSA-N 0 0 150.181 0.707 10 0 ACAERN CO[C@H](C)c1ncc(C=O)cn1 86591117 573508339 /nfs/dbraw/zinc/50/83/39/573508339.db2.gz WDNHPGVEBLYOSA-ZCFIWIBFSA-N 0 0 166.180 0.997 10 0 ACAERN Cn1cc2c(n1)C(=O)CCC2 107325001 573508356 /nfs/dbraw/zinc/50/83/56/573508356.db2.gz FYZTUJZLRJVLCU-UHFFFAOYSA-N 0 0 150.181 0.939 10 0 ACAERN COC(=O)CCCc1[nH][nH]c(=O)c1C 259482457 573508359 /nfs/dbraw/zinc/50/83/59/573508359.db2.gz ANSDVEMRQOWMKC-UHFFFAOYSA-N 0 0 198.222 0.507 10 0 ACAERN CN(C)c1cc(C=O)ncn1 107325113 573508392 /nfs/dbraw/zinc/50/83/92/573508392.db2.gz KHWPJKQKQXTTEO-UHFFFAOYSA-N 0 0 151.169 0.355 10 0 ACAERN CCC[C@H](O)[C@](O)(CC)CO 33606768 573514744 /nfs/dbraw/zinc/51/47/44/573514744.db2.gz REWWIIBUGWWCGY-YUMQZZPRSA-N 0 0 162.229 0.281 10 0 ACAERN CC(C)(O)CNc1ccc(N)nc1 83461486 573514750 /nfs/dbraw/zinc/51/47/50/573514750.db2.gz AMDNLVZIDHEJRH-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN C[C@H]([NH3+])C1=NCC([O-])=C1 238423042 573514767 /nfs/dbraw/zinc/51/47/67/573514767.db2.gz NZAZWYQOIKIWGK-BYPYZUCNSA-N 0 0 126.159 0.740 10 0 ACAERN O[C@@H]1CCC[C@H](n2cncn2)C1 86602950 573514788 /nfs/dbraw/zinc/51/47/88/573514788.db2.gz PDPLMWGHLMQJJI-JGVFFNPUSA-N 0 0 167.212 0.754 10 0 ACAERN Cc1nc(N(C)C)oc1C=O 107326126 573514810 /nfs/dbraw/zinc/51/48/10/573514810.db2.gz SBFUNGNLHHZIFW-UHFFFAOYSA-N 0 0 154.169 0.862 10 0 ACAERN NCc1nnc(NC2CC2)o1 107326246 573514839 /nfs/dbraw/zinc/51/48/39/573514839.db2.gz YJBITNAENZYPLS-UHFFFAOYSA-N 0 0 154.173 0.103 10 0 ACAERN Cc1nnc(NC2CC2)n1C 107325756 573514885 /nfs/dbraw/zinc/51/48/85/573514885.db2.gz LSQFOBVMKLSIDM-UHFFFAOYSA-N 0 0 152.201 0.698 10 0 ACAERN CC[C@@H]1OC[C@@H](CCO)O1 258718578 573514100 /nfs/dbraw/zinc/51/41/00/573514100.db2.gz OADAQQKTSUSYBG-RNFRBKRXSA-N 0 0 146.186 0.520 10 0 ACAERN C[C@@H]1O[C@H]1C(=O)[C@@H]1OC1(C)C 238422975 573514129 /nfs/dbraw/zinc/51/41/29/573514129.db2.gz DFAWRQKTPUBWDQ-JHYUDYDFSA-N 0 0 156.181 0.520 10 0 ACAERN CO[C@]12CNC(=O)[C@@H]1[C@@H]1CCC[C@@H]12 238422779 573514153 /nfs/dbraw/zinc/51/41/53/573514153.db2.gz QIIJFSLKWJXFIQ-VEVYYDQMSA-N 0 0 181.235 0.548 10 0 ACAERN OCC[C@@H]1CO[C@@H](c2ccncc2)O1 258727197 573514154 /nfs/dbraw/zinc/51/41/54/573514154.db2.gz OGOMDLCQNAUVRQ-NXEZZACHSA-N 0 0 195.218 0.878 10 0 ACAERN CC(C)Nc1n[nH]c(C=O)n1 107326252 573514157 /nfs/dbraw/zinc/51/41/57/573514157.db2.gz AEPZJYNHOAPVMQ-UHFFFAOYSA-N 0 0 154.173 0.438 10 0 ACAERN COC(=O)c1nc2cccc(C)n2n1 238422234 573514204 /nfs/dbraw/zinc/51/42/04/573514204.db2.gz IYANPNCINDPNDL-UHFFFAOYSA-N 0 0 191.190 0.824 10 0 ACAERN CCC(C)(C)[NH2+]C[C@@](C)(O)C(=O)[O-] 130301340 573514210 /nfs/dbraw/zinc/51/42/10/573514210.db2.gz ITVYOMHTPUHMBL-SECBINFHSA-N 0 0 189.255 0.600 10 0 ACAERN CSc1cc(=O)n(C)cn1 107326674 573514244 /nfs/dbraw/zinc/51/42/44/573514244.db2.gz WBIWQNNNDYMYDO-UHFFFAOYSA-N 0 0 156.210 0.502 10 0 ACAERN CC(=O)c1c[nH]nc1F 259484201 573514272 /nfs/dbraw/zinc/51/42/72/573514272.db2.gz XMWQDASOKPGSPB-UHFFFAOYSA-N 0 0 128.106 0.751 10 0 ACAERN CCC(C)(C)[NH2+]C[C@](C)(O)C(=O)[O-] 130301164 573514286 /nfs/dbraw/zinc/51/42/86/573514286.db2.gz ITVYOMHTPUHMBL-VIFPVBQESA-N 0 0 189.255 0.600 10 0 ACAERN CCCN(C)C(=O)[C@H](CC)CO 258721473 573514341 /nfs/dbraw/zinc/51/43/41/573514341.db2.gz HZTGNFUZRQSCOA-MRVPVSSYSA-N 0 0 173.256 0.873 10 0 ACAERN COC(=O)c1ncc2c(n1)NCC2 238423201 573514345 /nfs/dbraw/zinc/51/43/45/573514345.db2.gz DHVVXMNJKRSORO-UHFFFAOYSA-N 0 0 179.179 0.231 10 0 ACAERN OCC[C@@H]1CO[C@H](c2ccncc2)O1 258727281 573514347 /nfs/dbraw/zinc/51/43/47/573514347.db2.gz OGOMDLCQNAUVRQ-ZJUUUORDSA-N 0 0 195.218 0.878 10 0 ACAERN CNc1nc(C(C)C)n(C)n1 107326300 573514375 /nfs/dbraw/zinc/51/43/75/573514375.db2.gz NRSSBPBETVRUOT-UHFFFAOYSA-N 0 0 154.217 0.980 10 0 ACAERN CCOc1ccnc(C=O)n1 107325397 573514379 /nfs/dbraw/zinc/51/43/79/573514379.db2.gz HETORSZAZKYLMW-UHFFFAOYSA-N 0 0 152.153 0.688 10 0 ACAERN COC(=O)c1ncc2n[nH]cc2c1O 238423335 573514413 /nfs/dbraw/zinc/51/44/13/573514413.db2.gz JJUBAHKDYMWVMU-UHFFFAOYSA-N 0 0 193.162 0.450 10 0 ACAERN C[C@@H](C(=O)[O-])c1ccnn1C1C[NH2+]C1 257823764 573514422 /nfs/dbraw/zinc/51/44/22/573514422.db2.gz GRAIGHOBMWMMGK-ZCFIWIBFSA-N 0 0 195.222 0.216 10 0 ACAERN C=CC(=O)NCC(C)(C)O 83464030 573514425 /nfs/dbraw/zinc/51/44/25/573514425.db2.gz QIAUSBQUCQLSJA-UHFFFAOYSA-N 0 0 143.186 0.060 10 0 ACAERN CC(C)Nc1nnc(C=O)o1 107326391 573514433 /nfs/dbraw/zinc/51/44/33/573514433.db2.gz WISSVHIRKADFLG-UHFFFAOYSA-N 0 0 155.157 0.702 10 0 ACAERN C[NH2+][C@]1(C(=O)[O-])CCC[C@H](OC)C1 86604913 573514434 /nfs/dbraw/zinc/51/44/34/573514434.db2.gz SJUZQOZKDMFQMC-IONNQARKSA-N 0 0 187.239 0.618 10 0 ACAERN CCOC(=O)CC(=O)Nc1ncco1 238255343 573514453 /nfs/dbraw/zinc/51/44/53/573514453.db2.gz TWVOMSUYKOETPM-UHFFFAOYSA-N 0 0 198.178 0.566 10 0 ACAERN COCC1(CONC(N)=O)CCC1 308396908 573514548 /nfs/dbraw/zinc/51/45/48/573514548.db2.gz DUOUHIDOJLDRCJ-UHFFFAOYSA-N 0 0 188.227 0.403 10 0 ACAERN CC(C)[C@@H](CO)C(=O)NC1CCC1 258724419 573514589 /nfs/dbraw/zinc/51/45/89/573514589.db2.gz IIBHWIYWRNMWQB-SECBINFHSA-N 0 0 185.267 0.920 10 0 ACAERN Nc1nc2c(s1)NC(=O)C2 107326411 573514666 /nfs/dbraw/zinc/51/46/66/573514666.db2.gz LRWVYYZTULQFCT-UHFFFAOYSA-N 0 0 155.182 0.220 10 0 ACAERN CC(C)(O)CNc1ncc(N)cn1 83461449 573514670 /nfs/dbraw/zinc/51/46/70/573514670.db2.gz FXUUUPQWZZIQKH-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN CN[C@@H]1CCc2snnc21 107326577 573514688 /nfs/dbraw/zinc/51/46/88/573514688.db2.gz AONBYLAQPCBYDF-SCSAIBSYSA-N 0 0 155.226 0.745 10 0 ACAERN C[C@@H](c1ccccc1)[C@H](O)N(C)N 238423345 573514691 /nfs/dbraw/zinc/51/46/91/573514691.db2.gz QXJBHJOZJKLADI-WPRPVWTQSA-N 0 0 180.251 0.914 10 0 ACAERN Cc1nc2c(s1)CC(=O)N2 107326277 573514708 /nfs/dbraw/zinc/51/47/08/573514708.db2.gz WQONLZDUAVQWSC-UHFFFAOYSA-N 0 0 154.194 0.946 10 0 ACAERN Cc1nc2n(n1)CCC[C@H]2CO 258724526 573514710 /nfs/dbraw/zinc/51/47/10/573514710.db2.gz YYFLECBQWMXQAM-ZETCQYMHSA-N 0 0 167.212 0.456 10 0 ACAERN C[C@@H](O)C(=O)NCc1cc[nH]c1 258720302 573514729 /nfs/dbraw/zinc/51/47/29/573514729.db2.gz GIIFWGVURUBAQP-ZCFIWIBFSA-N 0 0 168.196 0.012 10 0 ACAERN CC(C)(O)CNc1ccncn1 83466560 573522091 /nfs/dbraw/zinc/52/20/91/573522091.db2.gz BQTGGMHZRCTOIX-UHFFFAOYSA-N 0 0 167.212 0.659 10 0 ACAERN C[C@@H]1CCC[C@@](O)(CNC#N)C1 83469832 573522096 /nfs/dbraw/zinc/52/20/96/573522096.db2.gz JPVLAWFFVYMOAJ-BDAKNGLRSA-N 0 0 168.240 0.998 10 0 ACAERN CC(C)(C)N1C(=O)CCN1CCO 257823358 573522114 /nfs/dbraw/zinc/52/21/14/573522114.db2.gz GLBGJGCXTXAWQG-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN O=C1CC[C@@H](n2cncn2)C1 86618815 573522118 /nfs/dbraw/zinc/52/21/18/573522118.db2.gz OSLVTSXIUUGHFQ-ZCFIWIBFSA-N 0 0 151.169 0.572 10 0 ACAERN Cc1oncc1C(=O)NCC(C)(C)O 83466979 573522126 /nfs/dbraw/zinc/52/21/26/573522126.db2.gz VKYQUNKTJVVAKZ-UHFFFAOYSA-N 0 0 198.222 0.484 10 0 ACAERN Nc1cc([C@@H]2CCCOC2)n[nH]c1=O 259489431 573522187 /nfs/dbraw/zinc/52/21/87/573522187.db2.gz PUIDMCPQSQNSFB-ZCFIWIBFSA-N 0 0 195.222 0.658 10 0 ACAERN Cc1ccsc1CCNC(=O)C=O 258752594 573522190 /nfs/dbraw/zinc/52/21/90/573522190.db2.gz UOBJFAFNBIXDTI-UHFFFAOYSA-N 0 0 197.259 0.914 10 0 ACAERN C[N@@H+]1CCC[C@H](n2cc([O-])cn2)C1 258057976 573521410 /nfs/dbraw/zinc/52/14/10/573521410.db2.gz VAWXQGHGEPOURH-QMMMGPOBSA-N 0 0 181.239 0.855 10 0 ACAERN CO[C@]1(C)Nc2ncncc2NC1=O 238424008 573521412 /nfs/dbraw/zinc/52/14/12/573521412.db2.gz VXHWNZDIGYXOES-QMMMGPOBSA-N 0 0 194.194 0.853 10 0 ACAERN C[C@@H]1CCc2nc(C=O)nn2C1 107328869 573521444 /nfs/dbraw/zinc/52/14/44/573521444.db2.gz NOZIAJPDKKXFFE-ZCFIWIBFSA-N 0 0 165.196 0.673 10 0 ACAERN CCN1C(=O)CCCN1[C@H](C)CO 257826976 573521462 /nfs/dbraw/zinc/52/14/62/573521462.db2.gz HQALXYCMRSRQOA-MRVPVSSYSA-N 0 0 186.255 0.227 10 0 ACAERN CN(Cc1cc[nH]c1)C(N)=O 258731214 573521484 /nfs/dbraw/zinc/52/14/84/573521484.db2.gz QZMAEMWIMHRXOJ-UHFFFAOYSA-N 0 0 153.185 0.525 10 0 ACAERN CC(=O)[C@@H]1CCc2ncnn2C1 107328818 573521498 /nfs/dbraw/zinc/52/14/98/573521498.db2.gz XFBNPZOMFOMSOW-SSDOTTSWSA-N 0 0 165.196 0.430 10 0 ACAERN O=C1CO[C@@H](Cc2ccco2)CN1 258734828 573521514 /nfs/dbraw/zinc/52/15/14/573521514.db2.gz ZEPYFRYCMBITRL-QMMMGPOBSA-N 0 0 181.191 0.337 10 0 ACAERN C[C@H]1CCc2nc(C=O)nn2C1 107328871 573521521 /nfs/dbraw/zinc/52/15/21/573521521.db2.gz NOZIAJPDKKXFFE-LURJTMIESA-N 0 0 165.196 0.673 10 0 ACAERN CC(C)(O)CNCC(F)F 83464761 573521522 /nfs/dbraw/zinc/52/15/22/573521522.db2.gz XBZVJIWOKJRCDL-UHFFFAOYSA-N 0 0 153.172 0.612 10 0 ACAERN COc1ccc(N)c(C(=O)CCO)c1 257827089 573522212 /nfs/dbraw/zinc/52/22/12/573522212.db2.gz HTYSQJQSZHVWGP-UHFFFAOYSA-N 0 0 195.218 0.843 10 0 ACAERN C[C@@H]1CCn2nc(C=O)nc2C1 107328865 573521534 /nfs/dbraw/zinc/52/15/34/573521534.db2.gz WMHLSPNNWARGRJ-ZCFIWIBFSA-N 0 0 165.196 0.673 10 0 ACAERN O=Cc1cncn(C2CC2)c1=O 107328086 573521562 /nfs/dbraw/zinc/52/15/62/573521562.db2.gz MSSAFSVGJYIIJS-UHFFFAOYSA-N 0 0 164.164 0.391 10 0 ACAERN C[C@@H]1C=C([C@@H](C)O)C(=O)O1 238424645 573521570 /nfs/dbraw/zinc/52/15/70/573521570.db2.gz LVNVMPXJQSBJDA-RFZPGFLSSA-N 0 0 142.154 0.239 10 0 ACAERN C[NH2+][C@H]1CCc2cnc(N)nc21 107328460 573521615 /nfs/dbraw/zinc/52/16/15/573521615.db2.gz XYYCQNYDDBOUCB-LURJTMIESA-N 0 0 164.212 0.266 10 0 ACAERN N#CNCC1(O)CCCC1 83466325 573521624 /nfs/dbraw/zinc/52/16/24/573521624.db2.gz MAJUUFPZACSQBG-UHFFFAOYSA-N 0 0 140.186 0.362 10 0 ACAERN CCc1nnc([C@@H](C)NCCOC)o1 308612496 573521638 /nfs/dbraw/zinc/52/16/38/573521638.db2.gz QZYKBYLNTAWGSV-SSDOTTSWSA-N 0 0 199.254 0.929 10 0 ACAERN CNOC[C@H]1CCCO1 257823579 573521648 /nfs/dbraw/zinc/52/16/48/573521648.db2.gz FONVIEBDEISVGV-ZCFIWIBFSA-N 0 0 131.175 0.316 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])C1(C(C)C)COC1 258741247 573521725 /nfs/dbraw/zinc/52/17/25/573521725.db2.gz QFVJCZSHCLDZBC-ZETCQYMHSA-N 0 0 187.239 0.332 10 0 ACAERN OCC[C@@H]1CO[C@@H]([C@H]2CCOC2)O1 258735731 573521755 /nfs/dbraw/zinc/52/17/55/573521755.db2.gz OMFJUJMQUBEQKX-DJLDLDEBSA-N 0 0 188.223 0.147 10 0 ACAERN CN(Cc1ccccc1F)C(=O)C=O 258736688 573521765 /nfs/dbraw/zinc/52/17/65/573521765.db2.gz RUOYGBJRROUKDT-UHFFFAOYSA-N 0 0 195.193 0.983 10 0 ACAERN O=CNCC1(O)CCCC1 83466848 573521786 /nfs/dbraw/zinc/52/17/86/573521786.db2.gz QRLJCQQNLSDZIM-UHFFFAOYSA-N 0 0 143.186 0.038 10 0 ACAERN C[C@H]1CCC[C@](O)(CNC#N)C1 83469830 573521795 /nfs/dbraw/zinc/52/17/95/573521795.db2.gz JPVLAWFFVYMOAJ-DTWKUNHWSA-N 0 0 168.240 0.998 10 0 ACAERN CC[C@@H]([NH2+][C@H](C)CN(C)C)C(=O)[O-] 130389160 573521827 /nfs/dbraw/zinc/52/18/27/573521827.db2.gz IQNIWOHATQYLLR-HTQZYQBOSA-N 0 0 188.271 0.389 10 0 ACAERN CCC(O)(CC)CNC=O 83466839 573521845 /nfs/dbraw/zinc/52/18/45/573521845.db2.gz MQONKRLIMWRJNA-UHFFFAOYSA-N 0 0 145.202 0.284 10 0 ACAERN CC1CCC(O)(CNC=O)CC1 83470041 573521866 /nfs/dbraw/zinc/52/18/66/573521866.db2.gz PWBIGZNZSMYJSJ-UHFFFAOYSA-N 0 0 171.240 0.674 10 0 ACAERN OC1(CCn2ccnc2)CC1 211881485 573521867 /nfs/dbraw/zinc/52/18/67/573521867.db2.gz CQAYSCWBVFGHDD-UHFFFAOYSA-N 0 0 152.197 0.798 10 0 ACAERN CC[C@H](OC)[C@H](O)c1ncnn1CC 308612578 573521893 /nfs/dbraw/zinc/52/18/93/573521893.db2.gz YSRUVBVUXAHAKX-YUMQZZPRSA-N 0 0 199.254 0.756 10 0 ACAERN [NH3+][C@@H](C1CCC1)C1(C(=O)[O-])COC1 259487620 573521900 /nfs/dbraw/zinc/52/19/00/573521900.db2.gz QAGFYSYILWRKDK-ZETCQYMHSA-N 0 0 185.223 0.215 10 0 ACAERN COC(=O)C[C@H](C)Nc1ccnn1C 308613065 573521906 /nfs/dbraw/zinc/52/19/06/573521906.db2.gz RCXWMXAKWUAKRU-ZETCQYMHSA-N 0 0 197.238 0.784 10 0 ACAERN CCCc1noc(CNCCCO)n1 308613135 573522013 /nfs/dbraw/zinc/52/20/13/573522013.db2.gz REKRJYMIDGMLNR-UHFFFAOYSA-N 0 0 199.254 0.494 10 0 ACAERN CNC(=O)N(C)c1ccc[nH]1 258750859 573522342 /nfs/dbraw/zinc/52/23/42/573522342.db2.gz ULNNUAAFWZTJHT-UHFFFAOYSA-N 0 0 153.185 0.790 10 0 ACAERN Cn1c(C=O)nnc1NC1CC1 107329581 573522377 /nfs/dbraw/zinc/52/23/77/573522377.db2.gz VDYZPQSMXALRJD-UHFFFAOYSA-N 0 0 166.184 0.202 10 0 ACAERN CC[C@](C)(O)CN1C(=O)C[C@@H](C)C1=O 83468139 573522381 /nfs/dbraw/zinc/52/23/81/573522381.db2.gz VIVYMHJJJVIWCX-XCBNKYQSSA-N 0 0 199.250 0.542 10 0 ACAERN CNOC1CCOCC1 257823611 573522421 /nfs/dbraw/zinc/52/24/21/573522421.db2.gz FQZPVRJOJOIWEC-UHFFFAOYSA-N 0 0 131.175 0.316 10 0 ACAERN O=C1CCN([C@@H]2CCC(=O)C2)CC1 86618102 573522480 /nfs/dbraw/zinc/52/24/80/573522480.db2.gz KXDNYKGWLZDSHR-MRVPVSSYSA-N 0 0 181.235 0.773 10 0 ACAERN CCN1C[C@H](C)N(C)C1=O 259485359 573522489 /nfs/dbraw/zinc/52/24/89/573522489.db2.gz OZACAQQZOKRHFM-LURJTMIESA-N 0 0 142.202 0.762 10 0 ACAERN C[C@@H]1CCO[C@@H]1[C@H](O)Cc1ncc[nH]1 124563958 573522544 /nfs/dbraw/zinc/52/25/44/573522544.db2.gz ROGUVAJMBSGFNW-MRTMQBJTSA-N 0 0 196.250 0.738 10 0 ACAERN CC(=O)[C@@H]1CCCc2nncn21 107328904 573522554 /nfs/dbraw/zinc/52/25/54/573522554.db2.gz HFOGPBUDVDKCTE-ZETCQYMHSA-N 0 0 165.196 0.745 10 0 ACAERN CC(C)(O)CNc1nncs1 83466543 573522646 /nfs/dbraw/zinc/52/26/46/573522646.db2.gz FRVIPRTVAKPWSF-UHFFFAOYSA-N 0 0 173.241 0.721 10 0 ACAERN O=C([O-])[C@H]1CNc2[nH+]ccn2C1 107330207 573522647 /nfs/dbraw/zinc/52/26/47/573522647.db2.gz HDQFDWAZIAYNPX-YFKPBYRVSA-N 0 0 167.168 0.009 10 0 ACAERN CC[C@](C)(O)CN1C(=O)[C@H]2C[C@H]2C1=O 83468152 573522699 /nfs/dbraw/zinc/52/26/99/573522699.db2.gz WRSHLBCHUUQTIO-PJKMHFRUSA-N 0 0 197.234 0.152 10 0 ACAERN C[C@@H]1SC(C)(C)[NH2+][C@@H]1C(=O)[O-] 238425551 573522726 /nfs/dbraw/zinc/52/27/26/573522726.db2.gz DJCKULSQWCYDCN-WHFBIAKZSA-N 0 0 175.253 0.901 10 0 ACAERN COC(=O)[C@H](N)C(F)(F)C1CC1 257827047 573522736 /nfs/dbraw/zinc/52/27/36/573522736.db2.gz HTRSERJIVXYVJM-YFKPBYRVSA-N 0 0 179.166 0.532 10 0 ACAERN CC(=O)COc1cnc(=S)[nH]c1 258743191 573522752 /nfs/dbraw/zinc/52/27/52/573522752.db2.gz WFMXMTWOLXPNNP-UHFFFAOYSA-N 0 0 184.220 0.733 10 0 ACAERN C[C@H]1CCC[C@@](O)(CNC#N)C1 83469834 573522764 /nfs/dbraw/zinc/52/27/64/573522764.db2.gz JPVLAWFFVYMOAJ-IUCAKERBSA-N 0 0 168.240 0.998 10 0 ACAERN COCCO[C@@H]1CCC(=O)C1 86619331 573522767 /nfs/dbraw/zinc/52/27/67/573522767.db2.gz LXZSLOZOMYMZPS-MRVPVSSYSA-N 0 0 158.197 0.771 10 0 ACAERN COc1c(N)ccc(C=O)c1N 238425285 573522769 /nfs/dbraw/zinc/52/27/69/573522769.db2.gz GXJGBAWYMXJNJK-UHFFFAOYSA-N 0 0 166.180 0.672 10 0 ACAERN CNCc1noc(C(C)(C)COC)n1 308868861 573522836 /nfs/dbraw/zinc/52/28/36/573522836.db2.gz IAYBOXTTYHTUSD-UHFFFAOYSA-N 0 0 199.254 0.713 10 0 ACAERN CCOc1cc(C)nc(C=O)n1 107329478 573522855 /nfs/dbraw/zinc/52/28/55/573522855.db2.gz KQDPCPBHFRUDOW-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN CCN1C[C@@H](C)N(C)C1=O 259485360 573522856 /nfs/dbraw/zinc/52/28/56/573522856.db2.gz OZACAQQZOKRHFM-ZCFIWIBFSA-N 0 0 142.202 0.762 10 0 ACAERN CC(=O)[C@H]1CCCn2cnnc21 107328882 573522860 /nfs/dbraw/zinc/52/28/60/573522860.db2.gz AHKHWMOMINWDDB-SSDOTTSWSA-N 0 0 165.196 0.745 10 0 ACAERN CC[C@@H](O)C(=O)c1cnc(OC)nc1 308612601 573522890 /nfs/dbraw/zinc/52/28/90/573522890.db2.gz YSZWQHOJGMWMQM-SSDOTTSWSA-N 0 0 196.206 0.439 10 0 ACAERN CC[C@@]1(C)OC[C@H](CCO)O1 258742763 573522904 /nfs/dbraw/zinc/52/29/04/573522904.db2.gz OSFBHSZHGCPPJP-YUMQZZPRSA-N 0 0 160.213 0.910 10 0 ACAERN CO[C@]1(NC=O)Cc2ccccc2O1 238424916 573522905 /nfs/dbraw/zinc/52/29/05/573522905.db2.gz CWRZOICDNSFRDU-SNVBAGLBSA-N 0 0 193.202 0.668 10 0 ACAERN CC(C)n1nnc2c1CCC2=O 107328946 573522924 /nfs/dbraw/zinc/52/29/24/573522924.db2.gz BIAUOLWPGNIBJU-UHFFFAOYSA-N 0 0 165.196 0.988 10 0 ACAERN CCn1[n-]c2c(c1=O)C[N@H+](C)CC2 257823352 573522927 /nfs/dbraw/zinc/52/29/27/573522927.db2.gz GKSDRUMOOZKDQQ-UHFFFAOYSA-N 0 0 181.239 0.597 10 0 ACAERN OC[C@H](c1cc[nH]c1)N1CCOCC1 259489841 573522940 /nfs/dbraw/zinc/52/29/40/573522940.db2.gz YUUFTLWMCJLDSR-SNVBAGLBSA-N 0 0 196.250 0.380 10 0 ACAERN CC[C@@](C)(O)CN1C(=O)C=CC1=O 83468150 573522950 /nfs/dbraw/zinc/52/29/50/573522950.db2.gz DDAIVBUGHZLQFP-SECBINFHSA-N 0 0 183.207 0.072 10 0 ACAERN CC(=O)C1(c2cccnc2)COC1 258750141 573523019 /nfs/dbraw/zinc/52/30/19/573523019.db2.gz REEZTXBIJIOPDH-UHFFFAOYSA-N 0 0 177.203 0.939 10 0 ACAERN CC(=O)c1cnc(C)n(C)c1=O 107329431 573523028 /nfs/dbraw/zinc/52/30/28/573523028.db2.gz FCGKGESVHHLFOK-UHFFFAOYSA-N 0 0 166.180 0.291 10 0 ACAERN C[C@H]1CCC[C@@](O)(CNC=O)C1 83470330 573524307 /nfs/dbraw/zinc/52/43/07/573524307.db2.gz CWYKDYGCTJZMFG-IUCAKERBSA-N 0 0 171.240 0.674 10 0 ACAERN CNOC[C@@H]1CCCO1 257823578 573524308 /nfs/dbraw/zinc/52/43/08/573524308.db2.gz FONVIEBDEISVGV-LURJTMIESA-N 0 0 131.175 0.316 10 0 ACAERN O=CNCC1(O)CCCCC1 83466849 573524316 /nfs/dbraw/zinc/52/43/16/573524316.db2.gz UJMLAVQASVIFDZ-UHFFFAOYSA-N 0 0 157.213 0.428 10 0 ACAERN CN[C@@H](N)c1ccncc1 259487745 573524329 /nfs/dbraw/zinc/52/43/29/573524329.db2.gz QBKOTAGFEOYJQC-SSDOTTSWSA-N 0 0 137.186 0.258 10 0 ACAERN Cc1cc(C(=O)[O-])ncc1C[NH3+] 107329441 573524344 /nfs/dbraw/zinc/52/43/44/573524344.db2.gz TYGUMCRQCXDYEE-UHFFFAOYSA-N 0 0 166.180 0.547 10 0 ACAERN C[C@H](O)C[C@@H](O)CF 238447397 573609764 /nfs/dbraw/zinc/60/97/64/573609764.db2.gz BQQKMXWUVBBFSB-CRCLSJGQSA-N 0 0 122.139 0.088 10 0 ACAERN CNCc1noc([C@H]2CCO[C@@H]2C)n1 86761032 573609770 /nfs/dbraw/zinc/60/97/70/573609770.db2.gz SDOQSSWIGYXVSU-RQJHMYQMSA-N 0 0 197.238 0.681 10 0 ACAERN COc1cccc2c1C[C@@H](CON)O2 258069456 573609771 /nfs/dbraw/zinc/60/97/71/573609771.db2.gz GUHVJJVEWNPMAL-ZETCQYMHSA-N 0 0 195.218 0.889 10 0 ACAERN C[C@H](CNO)NC(=O)OC(C)(C)C 238425691 573523599 /nfs/dbraw/zinc/52/35/99/573523599.db2.gz SXFWEQYWMPPUCM-ZCFIWIBFSA-N 0 0 190.243 0.878 10 0 ACAERN CC[C@@](C)(O)CN1C(=O)CCCC1=O 83468129 573523628 /nfs/dbraw/zinc/52/36/28/573523628.db2.gz HBQYNQJZHZDTQB-SNVBAGLBSA-N 0 0 199.250 0.687 10 0 ACAERN CC[C@@]1(C)OC[C@@H](CCO)O1 258742760 573523648 /nfs/dbraw/zinc/52/36/48/573523648.db2.gz OSFBHSZHGCPPJP-SFYZADRCSA-N 0 0 160.213 0.910 10 0 ACAERN c1nocc1O[C@H]1CCOC1 258751276 573523712 /nfs/dbraw/zinc/52/37/12/573523712.db2.gz WKXKGNBAPDZZSB-LURJTMIESA-N 0 0 155.153 0.842 10 0 ACAERN C[C@H](O)CC(=O)CC1(C)OCCO1 238424886 573523713 /nfs/dbraw/zinc/52/37/13/573523713.db2.gz XTWMCJZJLKWTFE-ZETCQYMHSA-N 0 0 188.223 0.480 10 0 ACAERN C[C@H](CO)C1=NO[C@H](C)C1 238425355 573523734 /nfs/dbraw/zinc/52/37/34/573523734.db2.gz CUNWKWBAGVOAAA-PHDIDXHHSA-N 0 0 143.186 0.780 10 0 ACAERN O=CNCC1(O)CCCCCC1 83470861 573523751 /nfs/dbraw/zinc/52/37/51/573523751.db2.gz ZNXKYLBLKIKGJY-UHFFFAOYSA-N 0 0 171.240 0.818 10 0 ACAERN COC(=O)C1(Cc2ccc[nH]2)COC1 259486917 573523760 /nfs/dbraw/zinc/52/37/60/573523760.db2.gz SQBFSTIOHBWWCY-UHFFFAOYSA-N 0 0 195.218 0.747 10 0 ACAERN C[C@H](O)[C@H]1CS(=O)(=O)C=C1Cl 238424891 573523769 /nfs/dbraw/zinc/52/37/69/573523769.db2.gz BGPCHBJJDUCKQV-CRCLSJGQSA-N 0 0 196.655 0.492 10 0 ACAERN CC[C@H](C(=O)OC)n1cc(N)nc1C 259486788 573523778 /nfs/dbraw/zinc/52/37/78/573523778.db2.gz AUYYDNPNQRHBHX-SSDOTTSWSA-N 0 0 197.238 0.898 10 0 ACAERN CCOC(=O)C[C@](C)(CC)C(N)=O 238255524 573523789 /nfs/dbraw/zinc/52/37/89/573523789.db2.gz ALRMEQLKYONMCH-VIFPVBQESA-N 0 0 187.239 0.841 10 0 ACAERN Cn1cc(C(=O)[C@@H]2CCC(=O)C2)cn1 86622471 573523817 /nfs/dbraw/zinc/52/38/17/573523817.db2.gz JIKDNBWATJJARN-SSDOTTSWSA-N 0 0 192.218 0.972 10 0 ACAERN CC[C@@H](C(=O)OC)n1cc(N)nc1C 259486796 573523905 /nfs/dbraw/zinc/52/39/05/573523905.db2.gz AUYYDNPNQRHBHX-ZETCQYMHSA-N 0 0 197.238 0.898 10 0 ACAERN COc1nc(=O)[nH]c2c1COCC2 257823423 573523929 /nfs/dbraw/zinc/52/39/29/573523929.db2.gz GNDYHSNFIJCWHC-UHFFFAOYSA-N 0 0 182.179 0.264 10 0 ACAERN CSc1nnc2ncccn12 107329613 573523951 /nfs/dbraw/zinc/52/39/51/573523951.db2.gz VJKQVHUNNUBISV-UHFFFAOYSA-N 0 0 166.209 0.846 10 0 ACAERN CCOc1nc(C)ncc1C=O 107329490 573523998 /nfs/dbraw/zinc/52/39/98/573523998.db2.gz PBPFRFWKUOHBJI-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN Cn1cncc1C(=O)[C@@H]1CCC(=O)C1 86622427 573523999 /nfs/dbraw/zinc/52/39/99/573523999.db2.gz RIUYVULMFDFJHY-SSDOTTSWSA-N 0 0 192.218 0.972 10 0 ACAERN CCO[C@H]1CC[C@@H](O)C1 86621341 573524046 /nfs/dbraw/zinc/52/40/46/573524046.db2.gz DAYGNYJGXKDLJD-RQJHMYQMSA-N 0 0 130.187 0.936 10 0 ACAERN Cc1cc(C(=O)[O-])[nH]c1C(N)=[NH2+] 107330148 573524078 /nfs/dbraw/zinc/52/40/78/573524078.db2.gz XOBFAIQHEJDAEA-UHFFFAOYSA-N 0 0 167.168 0.305 10 0 ACAERN OC1(Cn2cnnc2)CCCCC1 83468229 573524086 /nfs/dbraw/zinc/52/40/86/573524086.db2.gz HOGNLYJDFASEMZ-UHFFFAOYSA-N 0 0 181.239 0.973 10 0 ACAERN CN(Cc1ccc[nH]1)C(=O)C=O 258742963 573524105 /nfs/dbraw/zinc/52/41/05/573524105.db2.gz SNYXMDONCOVDEX-UHFFFAOYSA-N 0 0 166.180 0.172 10 0 ACAERN CCOc1cc(C=O)nc(C)n1 107329485 573524106 /nfs/dbraw/zinc/52/41/06/573524106.db2.gz XESOTLARLNKNPA-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN COCC[NH2+]CC[C@H](C)C(=O)[O-] 258742561 573524112 /nfs/dbraw/zinc/52/41/12/573524112.db2.gz WGXAWZIJUPPASL-ZETCQYMHSA-N 0 0 175.228 0.333 10 0 ACAERN O[C@H]1CC[C@@H](n2cncn2)C1 86621071 573524120 /nfs/dbraw/zinc/52/41/20/573524120.db2.gz SETMYNGQFVYWKF-RQJHMYQMSA-N 0 0 153.185 0.364 10 0 ACAERN CC(C)CCN(C)C(=O)C=O 258748548 573524135 /nfs/dbraw/zinc/52/41/35/573524135.db2.gz TYXXBYQSUUQJJH-UHFFFAOYSA-N 0 0 157.213 0.690 10 0 ACAERN CCc1ccc(C=O)n(C)c1=O 75546666 573609782 /nfs/dbraw/zinc/60/97/82/573609782.db2.gz KIFSJAJOWUZDDU-UHFFFAOYSA-N 0 0 165.192 0.760 10 0 ACAERN CCOc1ccc(N[C@H](C)CO)nn1 308613458 573524173 /nfs/dbraw/zinc/52/41/73/573524173.db2.gz RFNUWGCBACBRSG-SSDOTTSWSA-N 0 0 197.238 0.668 10 0 ACAERN O=c1oc2cccnc2n1CCF 75313041 573524203 /nfs/dbraw/zinc/52/42/03/573524203.db2.gz CZOYKFGHBVKOKY-UHFFFAOYSA-N 0 0 182.154 0.959 10 0 ACAERN NC(=O)NCCc1cc[nH]c1 258750805 573524204 /nfs/dbraw/zinc/52/42/04/573524204.db2.gz UKLPTROKPSPMIU-UHFFFAOYSA-N 0 0 153.185 0.226 10 0 ACAERN CC[C@@](C)(O)CN1C(=O)C=C(C)C1=O 83468126 573524220 /nfs/dbraw/zinc/52/42/20/573524220.db2.gz PTHZKRWJIAOVDT-SNVBAGLBSA-N 0 0 197.234 0.463 10 0 ACAERN C[C@@]1(c2ccco2)CNC(=O)CO1 258748163 573524278 /nfs/dbraw/zinc/52/42/78/573524278.db2.gz ZNGBTFQVKLPCDE-VIFPVBQESA-N 0 0 181.191 0.641 10 0 ACAERN Cc1nc(C)n([C@H]2CC[C@H](O)C2)n1 86621120 573524282 /nfs/dbraw/zinc/52/42/82/573524282.db2.gz JUNSUUSPLFEFHR-IUCAKERBSA-N 0 0 181.239 0.981 10 0 ACAERN O[C@@H]1CC[C@@H](n2ccnc2)C1 86621025 573527337 /nfs/dbraw/zinc/52/73/37/573527337.db2.gz FKUFMPBDDDXTQC-HTQZYQBOSA-N 0 0 152.197 0.969 10 0 ACAERN C[C@H]([NH3+])c1ccc(C(=O)[O-])cc1N 238425098 573526526 /nfs/dbraw/zinc/52/65/26/573526526.db2.gz ZXIABTFXIKBJBS-YFKPBYRVSA-N 0 0 180.207 0.987 10 0 ACAERN CCN1C(=O)CCCN1[C@@H](C)CO 257826977 573526552 /nfs/dbraw/zinc/52/65/52/573526552.db2.gz HQALXYCMRSRQOA-QMMMGPOBSA-N 0 0 186.255 0.227 10 0 ACAERN CCOc1ncc(C=O)c(C)n1 107329471 573526575 /nfs/dbraw/zinc/52/65/75/573526575.db2.gz IXFJDIWJIYBTMP-UHFFFAOYSA-N 0 0 166.180 0.996 10 0 ACAERN Nc1ncc2scnc2n1 211880168 573526679 /nfs/dbraw/zinc/52/66/79/573526679.db2.gz MAFWRIQIDGOOKI-UHFFFAOYSA-N 0 0 152.182 0.669 10 0 ACAERN COc1c(N)cc(O)cc1N 238425111 573526703 /nfs/dbraw/zinc/52/67/03/573526703.db2.gz JDESGDXBPCVTCM-UHFFFAOYSA-N 0 0 154.169 0.565 10 0 ACAERN CCO[C@H]1CC[C@H](O)C1 86621339 573526729 /nfs/dbraw/zinc/52/67/29/573526729.db2.gz DAYGNYJGXKDLJD-BQBZGAKWSA-N 0 0 130.187 0.936 10 0 ACAERN C[C@](O)(CON)c1ccccc1F 257826967 573526734 /nfs/dbraw/zinc/52/67/34/573526734.db2.gz HPUGGKRZUJSKAZ-VIFPVBQESA-N 0 0 185.198 0.924 10 0 ACAERN Cc1cc2n(n1)C[C@H](CO)CN2 107330376 573526741 /nfs/dbraw/zinc/52/67/41/573526741.db2.gz YLJPNBILPDDYIV-SSDOTTSWSA-N 0 0 167.212 0.226 10 0 ACAERN CC(=O)[C@@H]1CCCc2nnnn21 107329547 573526766 /nfs/dbraw/zinc/52/67/66/573526766.db2.gz LCPCPFGEFYNISL-LURJTMIESA-N 0 0 166.184 0.140 10 0 ACAERN C[C@@H](C[C@@H](C)[NH3+])[P@@](=O)([O-])O 238426235 573526776 /nfs/dbraw/zinc/52/67/76/573526776.db2.gz KWKUXBVEHXXXCR-UHNVWZDZSA-N 0 0 167.145 0.290 10 0 ACAERN C[C@H]1CC(=O)[C@H](CO)C1 238425303 573526815 /nfs/dbraw/zinc/52/68/15/573526815.db2.gz YXHJXULYHNRRCP-RITPCOANSA-N 0 0 128.171 0.594 10 0 ACAERN C[C@@H](O)C1(C2(C)OCCO2)CC1 238425105 573526820 /nfs/dbraw/zinc/52/68/20/573526820.db2.gz DSEINJUVNIPBFE-SSDOTTSWSA-N 0 0 172.224 0.910 10 0 ACAERN C[C@@]12CCCC(=O)[C@@H]1C(=O)NC(=O)C2 238425664 573526847 /nfs/dbraw/zinc/52/68/47/573526847.db2.gz KXWDOUAKXVARKJ-SCZZXKLOSA-N 0 0 195.218 0.408 10 0 ACAERN C[C@H]([NH3+])c1ccc(C(=O)[O-])c(N)c1 238425008 573526852 /nfs/dbraw/zinc/52/68/52/573526852.db2.gz WUVOVDDUYBFLDU-YFKPBYRVSA-N 0 0 180.207 0.987 10 0 ACAERN CCc1nnc(NC2CC2)n1C 107330051 573526881 /nfs/dbraw/zinc/52/68/81/573526881.db2.gz BGCHNWYFMFLOFL-UHFFFAOYSA-N 0 0 166.228 0.952 10 0 ACAERN C[C@H](O)CC(=O)N1CC=CC1 238424999 573526898 /nfs/dbraw/zinc/52/68/98/573526898.db2.gz UXGNDWZBSZHUEN-ZETCQYMHSA-N 0 0 155.197 0.156 10 0 ACAERN COc1c(N)cc(N)c(OC)c1N 238425003 573526915 /nfs/dbraw/zinc/52/69/15/573526915.db2.gz HRXLTHNQZPIQIT-UHFFFAOYSA-N 0 0 183.211 0.450 10 0 ACAERN C[C@H]([NH3+])c1ccc(CC(=O)[O-])nc1 238425643 573526930 /nfs/dbraw/zinc/52/69/30/573526930.db2.gz HEPLIGWVFQAISA-LURJTMIESA-N 0 0 180.207 0.728 10 0 ACAERN Cn1nc([C@H]2CCOC2)cc1CO 258402358 573526933 /nfs/dbraw/zinc/52/69/33/573526933.db2.gz CJOLCYLGZBRBKY-ZETCQYMHSA-N 0 0 182.223 0.416 10 0 ACAERN CC[C@]1(C)OC[C@H](CCO)O1 258742758 573526946 /nfs/dbraw/zinc/52/69/46/573526946.db2.gz OSFBHSZHGCPPJP-JGVFFNPUSA-N 0 0 160.213 0.910 10 0 ACAERN COC(=O)C[C@@H](C)Nc1ccnn1C 308613064 573526950 /nfs/dbraw/zinc/52/69/50/573526950.db2.gz RCXWMXAKWUAKRU-SSDOTTSWSA-N 0 0 197.238 0.784 10 0 ACAERN OCC[C@H]1CO[C@@H](c2cccnc2)O1 258746032 573526965 /nfs/dbraw/zinc/52/69/65/573526965.db2.gz OWDDHHYYXLTDSP-VHSXEESVSA-N 0 0 195.218 0.878 10 0 ACAERN Cc1nc(C)n([C@@H]2CC[C@@H](O)C2)n1 86621121 573526973 /nfs/dbraw/zinc/52/69/73/573526973.db2.gz JUNSUUSPLFEFHR-RKDXNWHRSA-N 0 0 181.239 0.981 10 0 ACAERN COCCO[C@@H]1CC[C@@H](O)C1 86621515 573526979 /nfs/dbraw/zinc/52/69/79/573526979.db2.gz AEAGNWDVTAVVDZ-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN Cc1cc(=O)n(C2COC2)cn1 107329446 573526982 /nfs/dbraw/zinc/52/69/82/573526982.db2.gz KBBKWYDGGULCIR-UHFFFAOYSA-N 0 0 166.180 0.123 10 0 ACAERN CC(=O)[C@H]1CCCc2nnnn21 107329549 573527004 /nfs/dbraw/zinc/52/70/04/573527004.db2.gz LCPCPFGEFYNISL-ZCFIWIBFSA-N 0 0 166.184 0.140 10 0 ACAERN O[C@@H]1CC[C@H](n2cccn2)C1 86621066 573527049 /nfs/dbraw/zinc/52/70/49/573527049.db2.gz CLWOGKLJNSKVDP-JGVFFNPUSA-N 0 0 152.197 0.969 10 0 ACAERN CCc1cc(OC)nc(C=O)n1 107329480 573527058 /nfs/dbraw/zinc/52/70/58/573527058.db2.gz ZYZIXTMHFHTUOF-UHFFFAOYSA-N 0 0 166.180 0.860 10 0 ACAERN CCN(CNN)Cc1ccccc1 258744297 573527140 /nfs/dbraw/zinc/52/71/40/573527140.db2.gz WIXRGNDXQUIIIO-UHFFFAOYSA-N 0 0 179.267 0.929 10 0 ACAERN CNc1nnc(C=O)n1C1CC1 107329579 573527167 /nfs/dbraw/zinc/52/71/67/573527167.db2.gz DRNHWUQMYGWUCE-UHFFFAOYSA-N 0 0 166.184 0.467 10 0 ACAERN CC(=O)[C@H]1CCn2cnnc2C1 107328889 573527198 /nfs/dbraw/zinc/52/71/98/573527198.db2.gz MIGQSYRTTABZOL-ZETCQYMHSA-N 0 0 165.196 0.430 10 0 ACAERN C[C@H]([NH3+])C[C@H](C)[P@@](=O)([O-])O 238425152 573527205 /nfs/dbraw/zinc/52/72/05/573527205.db2.gz KWKUXBVEHXXXCR-WHFBIAKZSA-N 0 0 167.145 0.290 10 0 ACAERN COCCc1ncc2n1CCC[C@H]2[NH3+] 258404758 573527221 /nfs/dbraw/zinc/52/72/21/573527221.db2.gz VEJKDHSAVIJWIW-MRVPVSSYSA-N 0 0 195.266 0.866 10 0 ACAERN Cn1cncc1C(=O)[C@H]1CCC(=O)C1 86622428 573527267 /nfs/dbraw/zinc/52/72/67/573527267.db2.gz RIUYVULMFDFJHY-ZETCQYMHSA-N 0 0 192.218 0.972 10 0 ACAERN COc1ccc2c(c1)C[NH2+][C@@H](CO)C2 107356660 573542660 /nfs/dbraw/zinc/54/26/60/573542660.db2.gz WQKHTVBODAWROI-SNVBAGLBSA-N 0 0 193.246 0.702 10 0 ACAERN CONC(=O)OCC(F)(F)F 83533619 573542668 /nfs/dbraw/zinc/54/26/68/573542668.db2.gz XNXDHCOWQYOMJY-UHFFFAOYSA-N 0 0 173.090 0.836 10 0 ACAERN CONCC[C@@H]1CCCO1 83526881 573542674 /nfs/dbraw/zinc/54/26/74/573542674.db2.gz CKMQWEDHSFLHPW-ZETCQYMHSA-N 0 0 145.202 0.707 10 0 ACAERN O=C1[C@H](O)CCN1C1CCCC1 259499825 573542677 /nfs/dbraw/zinc/54/26/77/573542677.db2.gz SVASPNFROOGPJW-MRVPVSSYSA-N 0 0 169.224 0.522 10 0 ACAERN NCc1nnc(C[C@@H]2CCCO2)o1 83525361 573542691 /nfs/dbraw/zinc/54/26/91/573542691.db2.gz MLVRCEJAPWVTDE-LURJTMIESA-N 0 0 183.211 0.250 10 0 ACAERN NC(=[NH2+])c1cncnc1N1CCCC1 107353344 573542712 /nfs/dbraw/zinc/54/27/12/573542712.db2.gz HNXPAQUOHYDNDA-UHFFFAOYSA-N 0 0 191.238 0.361 10 0 ACAERN [NH3+][C@@H](CC[C@@H]1CCCO1)C(=O)[O-] 83527102 573542751 /nfs/dbraw/zinc/54/27/51/573542751.db2.gz BSKPHYAWZGBFBE-BQBZGAKWSA-N 0 0 173.212 0.358 10 0 ACAERN CCC(=O)[C@H]1CN(C)CCN1C 86640697 573542753 /nfs/dbraw/zinc/54/27/53/573542753.db2.gz HLLLZFWZOCMELV-MRVPVSSYSA-N 0 0 170.256 0.211 10 0 ACAERN O=C1C[C@@]2(CN1)Cc1ccccc1N2 107348971 573542773 /nfs/dbraw/zinc/54/27/73/573542773.db2.gz SCJHDJXEGZBINX-LLVKDONJSA-N 0 0 188.230 0.913 10 0 ACAERN C[C@H]1[C@H](CO)CC(=O)[C@@H]1C 238434916 573541884 /nfs/dbraw/zinc/54/18/84/573541884.db2.gz QQOMPVYEMSHITF-QYNIQEEDSA-N 0 0 142.198 0.840 10 0 ACAERN [NH3+][C@@H](CO)c1cnnc2ccccc12 107349535 573541886 /nfs/dbraw/zinc/54/18/86/573541886.db2.gz QNLPKMIIJWAGJZ-VIFPVBQESA-N 0 0 189.218 0.622 10 0 ACAERN O=[S@@]1CCN[C@H](C(F)(F)F)C1 83534264 573542782 /nfs/dbraw/zinc/54/27/82/573542782.db2.gz RYAJHTWGQZGBAQ-AUIPBDMJSA-N 0 0 187.186 0.269 10 0 ACAERN Cn1ccc(C[C@@]2(CO)CCOC2)n1 124602141 573541921 /nfs/dbraw/zinc/54/19/21/573541921.db2.gz LLDCEGFWORXGEB-SNVBAGLBSA-N 0 0 196.250 0.362 10 0 ACAERN O=[S@]1CCN[C@@H](C(F)(F)F)C1 83534263 573541926 /nfs/dbraw/zinc/54/19/26/573541926.db2.gz RYAJHTWGQZGBAQ-IOHHNLJHSA-N 0 0 187.186 0.269 10 0 ACAERN O=C([O-])[C@H]1CSC[C@H](C2CC2)[NH2+]1 83533748 573542790 /nfs/dbraw/zinc/54/27/90/573542790.db2.gz PYDXWDHDXYZFMX-RNFRBKRXSA-N 0 0 187.264 0.555 10 0 ACAERN COc1ncccc1[C@H]1CNC(=O)C1 238434343 573541990 /nfs/dbraw/zinc/54/19/90/573541990.db2.gz ZQVQIZBASAERCD-SSDOTTSWSA-N 0 0 192.218 0.694 10 0 ACAERN C[C@H](C(N)=O)[C@H](O)c1ccco1 238435503 573541997 /nfs/dbraw/zinc/54/19/97/573541997.db2.gz FDFQOKZFWSLZKE-FSPLSTOPSA-N 0 0 169.180 0.434 10 0 ACAERN CS[C@@H](C(=O)[O-])C1CC[NH2+]CC1 107350533 573542044 /nfs/dbraw/zinc/54/20/44/573542044.db2.gz XGORGQWRHKSNHK-SSDOTTSWSA-N 0 0 189.280 0.802 10 0 ACAERN CCC(=O)[C@@H]1CN(C)CCN1C 86640695 573542793 /nfs/dbraw/zinc/54/27/93/573542793.db2.gz HLLLZFWZOCMELV-QMMMGPOBSA-N 0 0 170.256 0.211 10 0 ACAERN NCc1nnc(C[C@H]2CCCO2)o1 83525360 573542110 /nfs/dbraw/zinc/54/21/10/573542110.db2.gz MLVRCEJAPWVTDE-ZCFIWIBFSA-N 0 0 183.211 0.250 10 0 ACAERN COC[C@H](C)Nc1ccc(CO)nn1 308617581 573542127 /nfs/dbraw/zinc/54/21/27/573542127.db2.gz SETHDVVZJBHMKB-ZETCQYMHSA-N 0 0 197.238 0.416 10 0 ACAERN Cn1ncc([C@@H](CC(C)(C)C)NN)n1 308615817 573542174 /nfs/dbraw/zinc/54/21/74/573542174.db2.gz QHELEMDKMCMYDA-SSDOTTSWSA-N 0 0 197.286 0.756 10 0 ACAERN COC(=O)[C@@H]1CS[C@@H](C)CN1 83534327 573542185 /nfs/dbraw/zinc/54/21/85/573542185.db2.gz AFHKVYGZJVLHCY-WDSKDSINSA-N 0 0 175.253 0.253 10 0 ACAERN CC[C@H](COC)Nc1ncnc(N)n1 308615526 573542225 /nfs/dbraw/zinc/54/22/25/573542225.db2.gz ZXYIELICVSFCEW-ZCFIWIBFSA-N 0 0 197.242 0.291 10 0 ACAERN COC[C@H](C)Oc1ncc(CO)cn1 308615551 573542239 /nfs/dbraw/zinc/54/22/39/573542239.db2.gz RRSHYDHHTXTUCP-ZETCQYMHSA-N 0 0 198.222 0.383 10 0 ACAERN CC[C@@H](C)C(=O)[C@@H]1CN(C)CCN1C 86640714 573542250 /nfs/dbraw/zinc/54/22/50/573542250.db2.gz KDLOFDSWNUDAQQ-ZJUUUORDSA-N 0 0 198.310 0.847 10 0 ACAERN [NH3+]C[C@@H](O)c1cc(F)c(F)cc1O 107349421 573542251 /nfs/dbraw/zinc/54/22/51/573542251.db2.gz IZHKJHHNPDMIDI-MRVPVSSYSA-N 0 0 189.161 0.663 10 0 ACAERN Cc1nnc([C@H]2CSCCN2)o1 257825520 573542270 /nfs/dbraw/zinc/54/22/70/573542270.db2.gz HCFXEELLNSUTSP-ZCFIWIBFSA-N 0 0 185.252 0.756 10 0 ACAERN CC[C@H]1C[NH2+][C@H](C(=O)[O-])CS1 83533660 573542279 /nfs/dbraw/zinc/54/22/79/573542279.db2.gz PHKCRQLHVIEHMP-WDSKDSINSA-N 0 0 175.253 0.555 10 0 ACAERN CC(C)CC(=O)[C@H]1CN(C)CCN1C 86640673 573542299 /nfs/dbraw/zinc/54/22/99/573542299.db2.gz NCXUBQTXQBQXNL-SNVBAGLBSA-N 0 0 198.310 0.847 10 0 ACAERN COC(=O)c1cnc(C)cc1CO 257825054 573542329 /nfs/dbraw/zinc/54/23/29/573542329.db2.gz GZARCEHYTFSRLY-UHFFFAOYSA-N 0 0 181.191 0.669 10 0 ACAERN COc1cccc2c1C[C@H](CO)[NH2+]C2 107356669 573542337 /nfs/dbraw/zinc/54/23/37/573542337.db2.gz SURAUMCKWQDQCL-SECBINFHSA-N 0 0 193.246 0.702 10 0 ACAERN C[C@@H]1C[C@@H]([C@@H](C)O)C(=O)O1 238434726 573542338 /nfs/dbraw/zinc/54/23/38/573542338.db2.gz OCNOHFHACUWPMR-PBXRRBTRSA-N 0 0 144.170 0.319 10 0 ACAERN O=C([O-])c1nnc([C@@H]2CCC[NH2+]C2)o1 257824375 573542369 /nfs/dbraw/zinc/54/23/69/573542369.db2.gz GWKLXJLAPZMEFY-RXMQYKEDSA-N 0 0 197.194 0.235 10 0 ACAERN CCC[C@H](C)[NH2+]C[C@](C)(O)C(=O)[O-] 130313005 573542385 /nfs/dbraw/zinc/54/23/85/573542385.db2.gz VJYGQCBZPMBDQN-CBAPKCEASA-N 0 0 189.255 0.600 10 0 ACAERN CCc1nc(C(N)=[NH2+])cc(N(C)C)n1 107357206 573542403 /nfs/dbraw/zinc/54/24/03/573542403.db2.gz JCAQPMYPUQSXHF-UHFFFAOYSA-N 0 0 193.254 0.389 10 0 ACAERN O=C([O-])c1oncc1[C@@H]1CC[NH2+]C1 257825006 573542405 /nfs/dbraw/zinc/54/24/05/573542405.db2.gz GWUZEHKAQVOFHO-RXMQYKEDSA-N 0 0 182.179 0.450 10 0 ACAERN CC(C)N[C@H](C(N)=O)c1cscn1 126455864 573542440 /nfs/dbraw/zinc/54/24/40/573542440.db2.gz DNDWLJBMZZZPBZ-ZETCQYMHSA-N 0 0 199.279 0.668 10 0 ACAERN CC(C)n1cnc2c(c1=O)CC[NH2+]C2 107357149 573542452 /nfs/dbraw/zinc/54/24/52/573542452.db2.gz NCIQTNYJXWLGSI-UHFFFAOYSA-N 0 0 193.250 0.470 10 0 ACAERN C[C@H]([NH3+])c1ncc2c(n1)COCC2 257825033 573542473 /nfs/dbraw/zinc/54/24/73/573542473.db2.gz GYFTXDWBRNBUCL-LURJTMIESA-N 0 0 179.223 0.569 10 0 ACAERN CCC[C@@H](C)[NH2+]C[C@@](C)(O)C(=O)[O-] 130313243 573542477 /nfs/dbraw/zinc/54/24/77/573542477.db2.gz VJYGQCBZPMBDQN-VXNVDRBHSA-N 0 0 189.255 0.600 10 0 ACAERN O=[S@]1CCN[C@H](C(F)(F)F)C1 83534265 573542482 /nfs/dbraw/zinc/54/24/82/573542482.db2.gz RYAJHTWGQZGBAQ-AQPAIEDISA-N 0 0 187.186 0.269 10 0 ACAERN O=C([O-])[C@@H]1CSC[C@H](C2CC2)[NH2+]1 83533750 573542492 /nfs/dbraw/zinc/54/24/92/573542492.db2.gz PYDXWDHDXYZFMX-RQJHMYQMSA-N 0 0 187.264 0.555 10 0 ACAERN COc1ccc2c(c1)C[C@@H](CO)[NH2+]C2 107356665 573542514 /nfs/dbraw/zinc/54/25/14/573542514.db2.gz BQXMXIUUVWBEJR-JTQLQIEISA-N 0 0 193.246 0.702 10 0 ACAERN COC[C@@H](C)Nc1ccn(CCO)n1 308618367 573542526 /nfs/dbraw/zinc/54/25/26/573542526.db2.gz SHICULFCVUSVQL-MRVPVSSYSA-N 0 0 199.254 0.322 10 0 ACAERN O=C1C[C@H](C2CC2)ON1 257825496 573542570 /nfs/dbraw/zinc/54/25/70/573542570.db2.gz GPGIALRLKURYRE-RXMQYKEDSA-N 0 0 127.143 0.217 10 0 ACAERN COC(=O)[C@H]1CS[C@H](C)CN1 83534328 573542571 /nfs/dbraw/zinc/54/25/71/573542571.db2.gz AFHKVYGZJVLHCY-PHDIDXHHSA-N 0 0 175.253 0.253 10 0 ACAERN C[C@@H]1[C@@H](C2CC2)NCCS1(=O)=O 83534288 573542578 /nfs/dbraw/zinc/54/25/78/573542578.db2.gz LUOMZUPJTMRIQP-SVRRBLITSA-N 0 0 189.280 0.172 10 0 ACAERN CC[C@H]1CSC[C@@H](C(=O)OC)N1 83534074 573542619 /nfs/dbraw/zinc/54/26/19/573542619.db2.gz QFKBONLMLJVQKW-BQBZGAKWSA-N 0 0 189.280 0.643 10 0 ACAERN NC(=O)NC(=O)CC[C@H]1CCCO1 83525726 573542649 /nfs/dbraw/zinc/54/26/49/573542649.db2.gz WCPXJKWZAXKBGD-ZCFIWIBFSA-N 0 0 186.211 0.141 10 0 ACAERN O=C([O-])[C@H]1CCC(F)(F)CC[NH2+]1 257825493 573542650 /nfs/dbraw/zinc/54/26/50/573542650.db2.gz HBGKOSLMRCWOFN-RXMQYKEDSA-N 0 0 179.166 0.848 10 0 ACAERN C[C@H](O)CN1OC2(CCCC2)CC1=O 257824577 573544864 /nfs/dbraw/zinc/54/48/64/573544864.db2.gz FJOVOJNNCKHALP-QMMMGPOBSA-N 0 0 199.250 0.844 10 0 ACAERN CCc1nc([C@H]2COCCN2)[nH]c1C 257824367 573544895 /nfs/dbraw/zinc/54/48/95/573544895.db2.gz GVOIJOPLNJWIHH-SECBINFHSA-N 0 0 195.266 0.941 10 0 ACAERN CC1=CC=NN[C@@H]([C@H](C)C(N)=O)C1 238435778 573544896 /nfs/dbraw/zinc/54/48/96/573544896.db2.gz GELTXBCPZBTNOT-JGVFFNPUSA-N 0 0 181.239 0.402 10 0 ACAERN Cn1cnc2cc(CNN)ccc21 259497596 573544912 /nfs/dbraw/zinc/54/49/12/573544912.db2.gz UGFVMQNTMKQZHE-UHFFFAOYSA-N 0 0 176.223 0.537 10 0 ACAERN C1=CC2(OCCO2)c2conc21 39113189 573544922 /nfs/dbraw/zinc/54/49/22/573544922.db2.gz WUZAHMFGUHOZBK-UHFFFAOYSA-N 0 0 165.148 0.901 10 0 ACAERN CC(C)(C)n1nc2c(c1N)CC[NH2+]C2 257825303 573544930 /nfs/dbraw/zinc/54/49/30/573544930.db2.gz HDRNGVHGWOEGSU-UHFFFAOYSA-N 0 0 194.282 0.866 10 0 ACAERN C[C@@H]1C(=O)C[C@@H]2C(=O)OC[C@@H]12 238436362 573544945 /nfs/dbraw/zinc/54/49/45/573544945.db2.gz DMQOTDKPHGKZQN-ZLUOBGJFSA-N 0 0 154.165 0.385 10 0 ACAERN CSc1ccc([C@H](N)NN)cc1 259119339 573544951 /nfs/dbraw/zinc/54/49/51/573544951.db2.gz AIYOXANWTKKBOL-MRVPVSSYSA-N 0 0 183.280 0.829 10 0 ACAERN [NH3+]C[C@H](O)c1cc(F)c(F)cc1O 107349423 573544226 /nfs/dbraw/zinc/54/42/26/573544226.db2.gz IZHKJHHNPDMIDI-QMMMGPOBSA-N 0 0 189.161 0.663 10 0 ACAERN Cc1cc(C)n2c(CO)cnc2n1 257824450 573544237 /nfs/dbraw/zinc/54/42/37/573544237.db2.gz GUWWYWFQKXLEMP-UHFFFAOYSA-N 0 0 177.207 0.838 10 0 ACAERN C/C=C(/OC)C(=O)NC(=O)C(C)C 238434972 573544244 /nfs/dbraw/zinc/54/42/44/573544244.db2.gz UKSZBKBQGSQFKK-FNORWQNLSA-N 0 0 185.223 0.835 10 0 ACAERN O=C([O-])c1oncc1[C@H]1CC[NH2+]C1 257825007 573544246 /nfs/dbraw/zinc/54/42/46/573544246.db2.gz GWUZEHKAQVOFHO-YFKPBYRVSA-N 0 0 182.179 0.450 10 0 ACAERN NOCC[C@@H]1CCCS(=O)(=O)C1 257824749 573544955 /nfs/dbraw/zinc/54/49/55/573544955.db2.gz GXQCKCKRSSGETO-ZETCQYMHSA-N 0 0 193.268 0.092 10 0 ACAERN C[C@H](ON)[C@@H]1CCCOC1 259500479 573544269 /nfs/dbraw/zinc/54/42/69/573544269.db2.gz QOUSBAYUDZVQQD-NKWVEPMBSA-N 0 0 145.202 0.692 10 0 ACAERN Nc1nc(CO)c(Cl)cc1F 224283715 573544278 /nfs/dbraw/zinc/54/42/78/573544278.db2.gz ANBGWQABABDRSR-UHFFFAOYSA-N 0 0 176.578 0.949 10 0 ACAERN C[C@H](O)CC[C@@H]1CCC(=O)O1 238434772 573544290 /nfs/dbraw/zinc/54/42/90/573544290.db2.gz IINOAUXZUJPOJB-NKWVEPMBSA-N 0 0 158.197 0.853 10 0 ACAERN [NH3+]C[C@@H](O)c1cc(F)cc(F)c1O 107349428 573544301 /nfs/dbraw/zinc/54/43/01/573544301.db2.gz CNVUPVKIMLGWQP-SSDOTTSWSA-N 0 0 189.161 0.663 10 0 ACAERN C[C@H](C[NH3+])[C@@H](O)c1occc1C(=O)[O-] 308618682 573544304 /nfs/dbraw/zinc/54/43/04/573544304.db2.gz TXZPHBFZRXZIMD-IYSWYEEDSA-N 0 0 199.206 0.606 10 0 ACAERN CS[C@H](C(=O)[O-])C1CC[NH2+]CC1 107350530 573544311 /nfs/dbraw/zinc/54/43/11/573544311.db2.gz XGORGQWRHKSNHK-ZETCQYMHSA-N 0 0 189.280 0.802 10 0 ACAERN COC(=O)C[C@@H]1CO[C@H](C)C[C@H]1O 259501192 573544327 /nfs/dbraw/zinc/54/43/27/573544327.db2.gz ATHIKLYLTWERQZ-BWZBUEFSSA-N 0 0 188.223 0.335 10 0 ACAERN Cn1ccc(C[C@]2(CO)CCOC2)n1 124601931 573544346 /nfs/dbraw/zinc/54/43/46/573544346.db2.gz LLDCEGFWORXGEB-JTQLQIEISA-N 0 0 196.250 0.362 10 0 ACAERN COC(=O)c1n[n-]c2nc[nH+]cc12 259497670 573544376 /nfs/dbraw/zinc/54/43/76/573544376.db2.gz AHYIERQCASHMBF-UHFFFAOYSA-N 0 0 178.151 0.140 10 0 ACAERN C[C@@H]([NH3+])Cc1cccc(O)c1C(=O)[O-] 238434800 573544389 /nfs/dbraw/zinc/54/43/89/573544389.db2.gz SOKDIRALFIGYCD-ZCFIWIBFSA-N 0 0 195.218 0.980 10 0 ACAERN COc1c(O)cc(O)c2c1OCC2=O 238434788 573544425 /nfs/dbraw/zinc/54/44/25/573544425.db2.gz MXHFQYUKFTVBSY-UHFFFAOYSA-N 0 0 196.158 0.682 10 0 ACAERN COC(=O)[C@H]1CS[C@@H](C)CN1 83534329 573544469 /nfs/dbraw/zinc/54/44/69/573544469.db2.gz AFHKVYGZJVLHCY-NTSWFWBYSA-N 0 0 175.253 0.253 10 0 ACAERN C[C@H](C[NH3+])[C@H](O)c1occc1C(=O)[O-] 308618684 573544480 /nfs/dbraw/zinc/54/44/80/573544480.db2.gz TXZPHBFZRXZIMD-VDTYLAMSSA-N 0 0 199.206 0.606 10 0 ACAERN O=C1CN(CC[C@@H]2CCCO2)C(=O)N1 83531510 573544489 /nfs/dbraw/zinc/54/44/89/573544489.db2.gz UHJIUNFLYXKFSN-ZETCQYMHSA-N 0 0 198.222 0.107 10 0 ACAERN C[C@H](O)CC[C@@H]1C[C@@H]2C(=O)C[C@@H]2[C@@H]1O 238435000 573544495 /nfs/dbraw/zinc/54/44/95/573544495.db2.gz SIAJSAZXNGIEJH-KHWQERMQSA-N 0 0 198.262 0.733 10 0 ACAERN CC[C@@H]1CSC[C@H](C(=O)OC)N1 83534071 573544502 /nfs/dbraw/zinc/54/45/02/573544502.db2.gz QFKBONLMLJVQKW-RNFRBKRXSA-N 0 0 189.280 0.643 10 0 ACAERN C[C@@H]1C[NH2+][C@@H](C(=O)[O-])CS1 83533665 573544524 /nfs/dbraw/zinc/54/45/24/573544524.db2.gz RATGEBOQZXMXJA-RFZPGFLSSA-N 0 0 161.226 0.165 10 0 ACAERN Cc1nnc(CCNC(=O)C(C)C)o1 75358886 573544539 /nfs/dbraw/zinc/54/45/39/573544539.db2.gz VALSPZRDDZTFCY-UHFFFAOYSA-N 0 0 197.238 0.693 10 0 ACAERN CC(=O)c1csc(-n2cnnc2)n1 86662555 573544541 /nfs/dbraw/zinc/54/45/41/573544541.db2.gz BMYADTNYENRGRM-UHFFFAOYSA-N 0 0 194.219 0.926 10 0 ACAERN O=c1[nH]c2c(F)cc(F)cc2n1O 95575355 573544590 /nfs/dbraw/zinc/54/45/90/573544590.db2.gz SIXWFQDVMSRKGD-UHFFFAOYSA-N 0 0 186.117 0.845 10 0 ACAERN O=C1CCC(N2CCOC2=O)CC1 86662571 573544611 /nfs/dbraw/zinc/54/46/11/573544611.db2.gz RYJXFYUXEUGBPC-UHFFFAOYSA-N 0 0 183.207 0.950 10 0 ACAERN CC(C)[C@@H]1[NH2+][C@@H](CO)Cc2nc[nH]c21 257825287 573544636 /nfs/dbraw/zinc/54/46/36/573544636.db2.gz HDGUSPVZKUOCLY-APPZFPTMSA-N 0 0 195.266 0.613 10 0 ACAERN CC(=O)c1n[nH]c2c1CCOCC2 257824452 573544644 /nfs/dbraw/zinc/54/46/44/573544644.db2.gz GVAOYCXRFSHYIC-UHFFFAOYSA-N 0 0 180.207 0.728 10 0 ACAERN CC(C)[C@@H]1[NH2+][C@H](CO)Cc2nc[nH]c21 257825288 573544664 /nfs/dbraw/zinc/54/46/64/573544664.db2.gz HDGUSPVZKUOCLY-CBAPKCEASA-N 0 0 195.266 0.613 10 0 ACAERN CC[C@H](C)N1CC[C@@H](O)C1=O 259501509 573544695 /nfs/dbraw/zinc/54/46/95/573544695.db2.gz SXZOOJFLNPTTNN-NKWVEPMBSA-N 0 0 157.213 0.378 10 0 ACAERN Cc1nn(C)c2[nH]c(=O)c(N)cc12 257824389 573544716 /nfs/dbraw/zinc/54/47/16/573544716.db2.gz GSCOPKYHTFHQKN-UHFFFAOYSA-N 0 0 178.195 0.565 10 0 ACAERN CC[C@H](C)N1CC[C@H](O)C1=O 259501508 573544722 /nfs/dbraw/zinc/54/47/22/573544722.db2.gz SXZOOJFLNPTTNN-BQBZGAKWSA-N 0 0 157.213 0.378 10 0 ACAERN COC(=O)c1ccoc1CNCCO 308626357 573544725 /nfs/dbraw/zinc/54/47/25/573544725.db2.gz WQEGKJOVBSFRSS-UHFFFAOYSA-N 0 0 199.206 0.148 10 0 ACAERN CCCN(CC(N)=O)[C@@H]1CCCC1=O 308611542 573544735 /nfs/dbraw/zinc/54/47/35/573544735.db2.gz NPSVYZMUIGSEFG-MRVPVSSYSA-N 0 0 198.266 0.305 10 0 ACAERN COc1ccc(CCON)cc1N 259500035 573544750 /nfs/dbraw/zinc/54/47/50/573544750.db2.gz QUQCCRLVSGNOEF-UHFFFAOYSA-N 0 0 182.223 0.710 10 0 ACAERN CCN(CCO)c1nccnc1C 214521366 573544785 /nfs/dbraw/zinc/54/47/85/573544785.db2.gz PSMDKSCSRXBODO-UHFFFAOYSA-N 0 0 181.239 0.604 10 0 ACAERN CCNc1cncc(N[C@H](C)CO)n1 86662488 573544830 /nfs/dbraw/zinc/54/48/30/573544830.db2.gz KYIHEPAUANOUJK-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN CNC(=O)[C@H](C)N[C@H](C)c1ccon1 308626282 573544834 /nfs/dbraw/zinc/54/48/34/573544834.db2.gz WOFZTBPJBLXRJD-RQJHMYQMSA-N 0 0 197.238 0.460 10 0 ACAERN O=C([O-])c1nnc([C@H]2CCC[NH2+]C2)o1 257824376 573544846 /nfs/dbraw/zinc/54/48/46/573544846.db2.gz GWKLXJLAPZMEFY-YFKPBYRVSA-N 0 0 197.194 0.235 10 0 ACAERN O=C1C[C@@H](C2CC2)ON1 257825498 573544853 /nfs/dbraw/zinc/54/48/53/573544853.db2.gz GPGIALRLKURYRE-YFKPBYRVSA-N 0 0 127.143 0.217 10 0 ACAERN COC1(C[NH2+]C/C=C\C(=O)[O-])CCC1 308626960 573544859 /nfs/dbraw/zinc/54/48/59/573544859.db2.gz NXWMCOGOFGPOFZ-RQOWECAXSA-N 0 0 199.250 0.786 10 0 ACAERN NNCc1ccc2[nH]c(=O)oc2c1 259505903 573556385 /nfs/dbraw/zinc/55/63/85/573556385.db2.gz UUPPMTZSDSXTOG-UHFFFAOYSA-N 0 0 179.179 0.084 10 0 ACAERN Cn1ccc(C(=N)N2CCOCC2)n1 83574932 573556388 /nfs/dbraw/zinc/55/63/88/573556388.db2.gz UHQOOGIJJXDIJB-UHFFFAOYSA-N 0 0 194.238 0.078 10 0 ACAERN CS(=O)(=O)c1cnn2cccnc12 82385261 573556391 /nfs/dbraw/zinc/55/63/91/573556391.db2.gz FVUJVEHOGHTATQ-UHFFFAOYSA-N 0 0 197.219 0.133 10 0 ACAERN CSc1nc(O)c(C=O)c(O)n1 238439166 573556403 /nfs/dbraw/zinc/55/64/03/573556403.db2.gz BSEBETDGIWZNNT-UHFFFAOYSA-N 0 0 186.192 0.422 10 0 ACAERN O=C1N[C@@H](c2ccccc2)[C@H](CO)O1 197046002 573556435 /nfs/dbraw/zinc/55/64/35/573556435.db2.gz KNHNEIAGGFUIFW-IUCAKERBSA-N 0 0 193.202 0.828 10 0 ACAERN C[C@H]1CN=C(c2ccncn2)N1 238438843 573556437 /nfs/dbraw/zinc/55/64/37/573556437.db2.gz DBQDQIHQDFCDKY-LURJTMIESA-N 0 0 162.196 0.215 10 0 ACAERN CNC(=O)c1ccc(O)c(NC)c1 95713319 573556448 /nfs/dbraw/zinc/55/64/48/573556448.db2.gz PTDVRDJYUBKNPU-UHFFFAOYSA-N 0 0 180.207 0.794 10 0 ACAERN COc1c(CO)cnn1C1CC1 258060078 573555718 /nfs/dbraw/zinc/55/57/18/573555718.db2.gz SAEYNUYBRHEGLQ-UHFFFAOYSA-N 0 0 168.196 0.719 10 0 ACAERN CCn1cnc(CS(C)(=O)=O)c1 258060664 573555835 /nfs/dbraw/zinc/55/58/35/573555835.db2.gz GHKNZNCNYODHDR-UHFFFAOYSA-N 0 0 188.252 0.448 10 0 ACAERN COc1nnc(NC(C)=O)cc1N 238438713 573555836 /nfs/dbraw/zinc/55/58/36/573555836.db2.gz KCXFSPBPWSNKMC-UHFFFAOYSA-N 0 0 182.183 0.026 10 0 ACAERN COCc1cc(N)c(OC)nn1 259505117 573555852 /nfs/dbraw/zinc/55/58/52/573555852.db2.gz RCIVXPLUXULNPO-UHFFFAOYSA-N 0 0 169.184 0.214 10 0 ACAERN C[C@@](CO)(CON)c1ccccc1 257830230 573555860 /nfs/dbraw/zinc/55/58/60/573555860.db2.gz JEHURBPLVXKLST-SNVBAGLBSA-N 0 0 181.235 0.827 10 0 ACAERN CCCC1(C[C@H]([NH3+])C(=O)[O-])COC1 258774136 573555873 /nfs/dbraw/zinc/55/58/73/573555873.db2.gz UBKDVCNABDZWEJ-ZETCQYMHSA-N 0 0 187.239 0.605 10 0 ACAERN C[C@H]1CN(C#N)C(=O)N1C 259506132 573555886 /nfs/dbraw/zinc/55/58/86/573555886.db2.gz QPNRSNQPSCHRKE-YFKPBYRVSA-N 0 0 139.158 0.223 10 0 ACAERN Nc1cc(CNO)ccc1O 259506985 573555960 /nfs/dbraw/zinc/55/59/60/573555960.db2.gz RNALJVSDJGTHMF-UHFFFAOYSA-N 0 0 154.169 0.453 10 0 ACAERN C[C@H]1CC[C@@H](c2ncn(C)n2)NC1 714713104 573555984 /nfs/dbraw/zinc/55/59/84/573555984.db2.gz NOQWHYYIEIKHMH-YUMQZZPRSA-N 0 0 180.255 0.876 10 0 ACAERN CCc1cnc2nnc(C=O)n2c1 257830196 573555996 /nfs/dbraw/zinc/55/59/96/573555996.db2.gz JDCRCMDHMROCHV-UHFFFAOYSA-N 0 0 176.179 0.499 10 0 ACAERN CO[C@H]1[C@@H](C)[C@H](O)C(=O)C[C@H]1C 223140453 573556040 /nfs/dbraw/zinc/55/60/40/573556040.db2.gz LWZGESJPSZQLPB-CRYJXSNHSA-N 0 0 172.224 0.607 10 0 ACAERN C[C@H]1C[C@@H]1[NH2+]C/C=C/C(=O)[O-] 235619945 573556053 /nfs/dbraw/zinc/55/60/53/573556053.db2.gz YBRKRKUWFWOUOX-VHJVCUAWSA-N 0 0 155.197 0.625 10 0 ACAERN NO[C@@H]1CCCCC[C@@H]1O 236315233 573556085 /nfs/dbraw/zinc/55/60/85/573556085.db2.gz VPRAFNYKSSRGLG-NKWVEPMBSA-N 0 0 145.202 0.570 10 0 ACAERN CNC(=O)CC(=O)C(C)(C)C 197045575 573556086 /nfs/dbraw/zinc/55/60/86/573556086.db2.gz ZFRVGFQBASEUSG-UHFFFAOYSA-N 0 0 157.213 0.738 10 0 ACAERN CN[C@H](CCOC)c1ncn(C)n1 714712506 573556113 /nfs/dbraw/zinc/55/61/13/573556113.db2.gz NQCFSSJRIRYNDC-SSDOTTSWSA-N 0 0 184.243 0.112 10 0 ACAERN C[C@@H]1[C@@H](CCO)SCN1C 238438879 573556133 /nfs/dbraw/zinc/55/61/33/573556133.db2.gz FJCPZIHSSRXXHN-RNFRBKRXSA-N 0 0 161.270 0.762 10 0 ACAERN CN1CCc2ccccc2[C@H]1NN 259508258 573556164 /nfs/dbraw/zinc/55/61/64/573556164.db2.gz OQTQHPZXQBHYFV-JTQLQIEISA-N 0 0 177.251 0.636 10 0 ACAERN C[C@@H]1C(=O)CO[C@@H]2CCCO[C@@H]12 238438447 573556169 /nfs/dbraw/zinc/55/61/69/573556169.db2.gz SKCAUBCAVRCNFO-VDAHYXPESA-N 0 0 170.208 0.769 10 0 ACAERN Cc1nc(C(=O)NC(N)=O)cs1 83576416 573556176 /nfs/dbraw/zinc/55/61/76/573556176.db2.gz MTMNERAAHCYNMP-UHFFFAOYSA-N 0 0 185.208 0.260 10 0 ACAERN C[C@H]1CNC(=O)C2(CCCC2)C1=O 238439055 573556235 /nfs/dbraw/zinc/55/62/35/573556235.db2.gz XCZSHIBMAPNWDO-ZETCQYMHSA-N 0 0 181.235 0.882 10 0 ACAERN Cn1cc([C@H](N)c2ccn(C)n2)cn1 83573333 573556238 /nfs/dbraw/zinc/55/62/38/573556238.db2.gz JLVDCAXCDNGQSE-VIFPVBQESA-N 0 0 191.238 0.202 10 0 ACAERN CC(C)C[C@@H]([C@@H](N)C(=O)[O-])[NH+](C)C 259507605 573556239 /nfs/dbraw/zinc/55/62/39/573556239.db2.gz MBOWDECODLLQDL-JGVFFNPUSA-N 0 0 188.271 0.375 10 0 ACAERN CCCN1C(=O)C[C@H](CO)[C@@H]1C 259507019 573556257 /nfs/dbraw/zinc/55/62/57/573556257.db2.gz UFDOUZHTHMILET-JGVFFNPUSA-N 0 0 171.240 0.626 10 0 ACAERN CCC[C@H](O)[C@H](O)CCOC 238264843 573556264 /nfs/dbraw/zinc/55/62/64/573556264.db2.gz YCHHPMXKMWYKOB-JGVFFNPUSA-N 0 0 162.229 0.545 10 0 ACAERN CCOC(=O)C[C@@H]1C(=O)CCN1C 259506662 573556298 /nfs/dbraw/zinc/55/62/98/573556298.db2.gz BKNFHXONDZBJPK-SSDOTTSWSA-N 0 0 185.223 0.213 10 0 ACAERN C[C@@H](O)[C@@H]1CC[C@@H]2CCC(=O)N12 238438960 573556320 /nfs/dbraw/zinc/55/63/20/573556320.db2.gz KUVOQHORKMJZHS-PRJMDXOYSA-N 0 0 169.224 0.521 10 0 ACAERN O=C1N[C@H]2CCCC[C@H]2N1CCO 257826506 573556337 /nfs/dbraw/zinc/55/63/37/573556337.db2.gz HOPDLAWNEDBBHF-JGVFFNPUSA-N 0 0 184.239 0.315 10 0 ACAERN OCCc1nc(C[C@H]2CCCO2)no1 258061093 573556345 /nfs/dbraw/zinc/55/63/45/573556345.db2.gz PSOPQTXJXXYZNE-SSDOTTSWSA-N 0 0 198.222 0.326 10 0 ACAERN Cn1ccc([C@@H](O)c2cncnc2)n1 83572120 573556346 /nfs/dbraw/zinc/55/63/46/573556346.db2.gz JCYSXZZZKMKTBG-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN CNC(=O)[C@@H]1CN(C)c2ccccc21 145201814 573567593 /nfs/dbraw/zinc/56/75/93/573567593.db2.gz IGCFJTMCQHDNCA-SECBINFHSA-N 0 0 190.246 0.966 10 0 ACAERN C[C@H](CO)Cc1cocn1 238432619 573567616 /nfs/dbraw/zinc/56/76/16/573567616.db2.gz BXOZPNXYGXMPKA-LURJTMIESA-N 0 0 141.170 0.846 10 0 ACAERN COCC[C@H]1OC[C@H](CCO)O1 258777906 573567624 /nfs/dbraw/zinc/56/76/24/573567624.db2.gz PXYLGAFHSTYIBK-YUMQZZPRSA-N 0 0 176.212 0.147 10 0 ACAERN COC(=O)[C@@]1(C)COCC(C)(C)N1 215533121 573567627 /nfs/dbraw/zinc/56/76/27/573567627.db2.gz WRBKGGYTDJIHGW-SECBINFHSA-N 0 0 187.239 0.317 10 0 ACAERN C[C@@H]1C[C@](C)(CO)COC1=O 145236176 573567680 /nfs/dbraw/zinc/56/76/80/573567680.db2.gz NQKFUESYDGXJJJ-HTRCEHHLSA-N 0 0 158.197 0.568 10 0 ACAERN CC(C)[C@@H]1C(=O)N[C@H]1CCO 145241142 573567699 /nfs/dbraw/zinc/56/76/99/573567699.db2.gz QKFABPUOJMTLQR-BQBZGAKWSA-N 0 0 157.213 0.139 10 0 ACAERN C[NH2+][C@H](CC(=O)[O-])C(C)C 83611639 573567700 /nfs/dbraw/zinc/56/77/00/573567700.db2.gz CXLPKVYJLITGLF-ZCFIWIBFSA-N 0 0 145.202 0.705 10 0 ACAERN CC1CN(Cc2c[nH]nc2N)C1 86680596 573567726 /nfs/dbraw/zinc/56/77/26/573567726.db2.gz QURBEADVOOYVKA-UHFFFAOYSA-N 0 0 166.228 0.444 10 0 ACAERN CN[C@@H](C[NH2+]CCC(C)C)C(=O)[O-] 258778906 573567746 /nfs/dbraw/zinc/56/77/46/573567746.db2.gz ZLUFWXQRXJSQJD-QMMMGPOBSA-N 0 0 188.271 0.295 10 0 ACAERN CC(=O)N[C@@H]1C(=O)OCC[C@H]1C 238432713 573567758 /nfs/dbraw/zinc/56/77/58/573567758.db2.gz DSPRLYZGVWJPCV-VDTYLAMSSA-N 0 0 171.196 0.074 10 0 ACAERN CC(C)C1C[NH+](CC(=O)[O-])C1 86683063 573567761 /nfs/dbraw/zinc/56/77/61/573567761.db2.gz PPALVCUSZLTTKU-UHFFFAOYSA-N 0 0 157.213 0.659 10 0 ACAERN CCC1C[NH+](CCC(=O)[O-])C1 86683106 573567780 /nfs/dbraw/zinc/56/77/80/573567780.db2.gz WDWSIWNQISZJMQ-UHFFFAOYSA-N 0 0 157.213 0.803 10 0 ACAERN CC(=O)N[C@H]1C(=O)OCC[C@H]1C 238432618 573567113 /nfs/dbraw/zinc/56/71/13/573567113.db2.gz DSPRLYZGVWJPCV-IYSWYEEDSA-N 0 0 171.196 0.074 10 0 ACAERN C[C@H](CO)Cc1nnn2c1CCCC2 238432651 573567192 /nfs/dbraw/zinc/56/71/92/573567192.db2.gz PBIPWWLUHHNXQK-QMMMGPOBSA-N 0 0 195.266 0.785 10 0 ACAERN CC(O)=C1C(=O)OCC[C@H]1C 238432685 573567222 /nfs/dbraw/zinc/56/72/22/573567222.db2.gz CGFWZFUOKPGCOI-IYSWYEEDSA-N 0 0 156.181 0.775 10 0 ACAERN CC1CN(Cc2cnn(C)c2N)C1 86680559 573567271 /nfs/dbraw/zinc/56/72/71/573567271.db2.gz MAEJHEJTRPULCW-UHFFFAOYSA-N 0 0 180.255 0.454 10 0 ACAERN CCC[C@H](CO)ON 257831572 573567305 /nfs/dbraw/zinc/56/73/05/573567305.db2.gz KCHOPHMYEDEESW-RXMQYKEDSA-N 0 0 119.164 0.038 10 0 ACAERN Cc1ncc(C[NH2+][C@@H](C)[C@H](C)O)cn1 308633400 573567372 /nfs/dbraw/zinc/56/73/72/573567372.db2.gz ZWRTVAFZHAEYBP-YUMQZZPRSA-N 0 0 195.266 0.644 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1C[NH2+]C1CCOCC1 258780579 573567392 /nfs/dbraw/zinc/56/73/92/573567392.db2.gz BNNAKCWDQKOPFT-CBAPKCEASA-N 0 0 199.250 0.476 10 0 ACAERN CC[C@H]1NC(=O)[C@@H](C)O1 211915562 573567407 /nfs/dbraw/zinc/56/74/07/573567407.db2.gz MALYEHCLBYHMPV-UHNVWZDZSA-N 0 0 129.159 0.257 10 0 ACAERN O=C([O-])C[NH+]1CC2(CCCC2)C1 86683041 573567418 /nfs/dbraw/zinc/56/74/18/573567418.db2.gz HTFFVJLMCYIYOY-UHFFFAOYSA-N 0 0 169.224 0.947 10 0 ACAERN C[C@@H](C[C@@H]1CCCS1(=O)=O)ON 259511353 573567450 /nfs/dbraw/zinc/56/74/50/573567450.db2.gz RUUWMAOVIJRPLS-BQBZGAKWSA-N 0 0 193.268 0.233 10 0 ACAERN Nc1ccc(O)c2ccn(CCO)c12 145236535 573567467 /nfs/dbraw/zinc/56/74/67/573567467.db2.gz ATRGHRJKHUWXMT-UHFFFAOYSA-N 0 0 192.218 0.921 10 0 ACAERN CC[C@H]1NC(=O)[C@H](C)O1 211915482 573567473 /nfs/dbraw/zinc/56/74/73/573567473.db2.gz MALYEHCLBYHMPV-WHFBIAKZSA-N 0 0 129.159 0.257 10 0 ACAERN CCOC(=O)[C@@H]1[C@H](C)[C@@H]1O 259512611 573567821 /nfs/dbraw/zinc/56/78/21/573567821.db2.gz CDJWVFBPFXPDIL-JKUQZMGJSA-N 0 0 144.170 0.176 10 0 ACAERN C[C@H]1CC[N@@H+]1Cc1cnn(C)c1N 86680565 573567582 /nfs/dbraw/zinc/56/75/82/573567582.db2.gz IKFTZONJGUSVLP-ZETCQYMHSA-N 0 0 180.255 0.597 10 0 ACAERN [NH3+][C@H](C(=O)[O-])[C@@H]1CCC[C@H]2C[C@H]21 107404618 573575573 /nfs/dbraw/zinc/57/55/73/573575573.db2.gz PJSLTIZAUYVEPI-OSMVPFSASA-N 0 0 169.224 0.835 10 0 ACAERN COCCN1Cc2cncnc2C1 585332281 573575612 /nfs/dbraw/zinc/57/56/12/573575612.db2.gz PWAPTAJSKFUXNM-UHFFFAOYSA-N 0 0 179.223 0.439 10 0 ACAERN CC(C)C[C@@H]1[NH2+]C[C@H]1C(=O)[O-] 257832603 573574943 /nfs/dbraw/zinc/57/49/43/573574943.db2.gz ABWKDKUIZNWJGW-RQJHMYQMSA-N 0 0 157.213 0.705 10 0 ACAERN C[C@@]1(CO)CCC(=O)NC12CC2 257832570 573574959 /nfs/dbraw/zinc/57/49/59/573574959.db2.gz AASUWAXWIQJCEU-QMMMGPOBSA-N 0 0 169.224 0.428 10 0 ACAERN O=C([O-])[C@H]1COC[C@@H]1[NH+]1CCCCC1 86686806 573574968 /nfs/dbraw/zinc/57/49/68/573574968.db2.gz PEMWHJNOOWHNOS-IUCAKERBSA-N 0 0 199.250 0.572 10 0 ACAERN CCC[C@@](C)(O)CON 257832635 573574995 /nfs/dbraw/zinc/57/49/95/573574995.db2.gz KRLMQEBKOHNECH-ZCFIWIBFSA-N 0 0 133.191 0.428 10 0 ACAERN C[C@@](O)(C[NH+]1CC2(CCC2)C1)C(=O)[O-] 86686716 573574996 /nfs/dbraw/zinc/57/49/96/573574996.db2.gz XRDXALQSKKWBHB-SECBINFHSA-N 0 0 199.250 0.308 10 0 ACAERN COCC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C 86684596 573575022 /nfs/dbraw/zinc/57/50/22/573575022.db2.gz PGEKUSHINMAWFB-YUMQZZPRSA-N 0 0 187.239 0.570 10 0 ACAERN CC1C[NH+]([C@]2(C(=O)[O-])CCOC2)C1 86685776 573575030 /nfs/dbraw/zinc/57/50/30/573575030.db2.gz MVUVAVSMKACINS-SECBINFHSA-N 0 0 185.223 0.182 10 0 ACAERN CN1CC[C@H]([NH2+]C[C@@H]2C[C@H]2C(=O)[O-])C1 258789072 573575034 /nfs/dbraw/zinc/57/50/34/573575034.db2.gz CEKWDPZGPXBMOB-XHNCKOQMSA-N 0 0 198.266 0.001 10 0 ACAERN CC(C)[NH2+][C@@H]1COC[C@@H]1C(=O)[O-] 86686767 573575036 /nfs/dbraw/zinc/57/50/36/573575036.db2.gz BMUVEHJEXAISSV-NKWVEPMBSA-N 0 0 173.212 0.084 10 0 ACAERN C[C@@H]1CC[N@@H+]1[C@@H]1COC[C@@H]1C(=O)[O-] 86686824 573575042 /nfs/dbraw/zinc/57/50/42/573575042.db2.gz ZLXCLCZYIHZELE-GJMOJQLCSA-N 0 0 185.223 0.180 10 0 ACAERN C[C@H](O)CON1CCCCC1 238445100 573575053 /nfs/dbraw/zinc/57/50/53/573575053.db2.gz MJTOOWULACCXQC-QMMMGPOBSA-N 0 0 159.229 0.785 10 0 ACAERN O=C([O-])[C@H](C1CC1)[NH+]1CC2(CC2)C1 86684776 573575062 /nfs/dbraw/zinc/57/50/62/573575062.db2.gz BQYPWORBZPYZHB-QMMMGPOBSA-N 0 0 181.235 0.945 10 0 ACAERN Nc1[nH+]c2c(c(C(=O)[O-])c1N)CCC2 82388390 573575068 /nfs/dbraw/zinc/57/50/68/573575068.db2.gz BJWDPSLASMGCGW-UHFFFAOYSA-N 0 0 193.206 0.433 10 0 ACAERN CC1C[NH+](C(C)(C)C(=O)[O-])C1 86684316 573575073 /nfs/dbraw/zinc/57/50/73/573575073.db2.gz MNCPIWQCLPDUNF-UHFFFAOYSA-N 0 0 157.213 0.801 10 0 ACAERN COC(=O)c1cncn1[C@@H](C)CO 259515126 573575079 /nfs/dbraw/zinc/57/50/79/573575079.db2.gz CKPWQNDDJVZMTM-LURJTMIESA-N 0 0 184.195 0.223 10 0 ACAERN OCCn1cnc(-c2cccnc2)n1 145277059 573575101 /nfs/dbraw/zinc/57/51/01/573575101.db2.gz PVGDEKQIWCHJJC-UHFFFAOYSA-N 0 0 190.206 0.332 10 0 ACAERN O=C([O-])[C@H](O)C[NH+]1CC2(CCCC2)C1 86686668 573575104 /nfs/dbraw/zinc/57/51/04/573575104.db2.gz PBJGXOLQKDKSEY-MRVPVSSYSA-N 0 0 199.250 0.308 10 0 ACAERN CC1C[NH+]([C@H]2COC[C@H]2C(=O)[O-])C1 86686796 573575121 /nfs/dbraw/zinc/57/51/21/573575121.db2.gz CERDSOLMUGZDLU-SFYZADRCSA-N 0 0 185.223 0.038 10 0 ACAERN CC[NH+](CC)C1(C(=O)[O-])CC1 86686198 573575134 /nfs/dbraw/zinc/57/51/34/573575134.db2.gz FMUHMOBTEPGTBA-UHFFFAOYSA-N 0 0 157.213 0.945 10 0 ACAERN C[C@@]12CC[C@@H](C1)[C@@H](O)C2=O 238444977 573575139 /nfs/dbraw/zinc/57/51/39/573575139.db2.gz ORADSRGMRNEENK-SHYZEUOFSA-N 0 0 140.182 0.736 10 0 ACAERN CC1(C)C[NH+]([C@H]2COC[C@@H]2C(=O)[O-])C1 86686762 573575141 /nfs/dbraw/zinc/57/51/41/573575141.db2.gz OPSGGVDUMKKVBW-YUMQZZPRSA-N 0 0 199.250 0.428 10 0 ACAERN [NH3+]C[C@]1(CC(=O)[O-])CC[C@H]2C[C@H]21 107404623 573575224 /nfs/dbraw/zinc/57/52/24/573575224.db2.gz LEKQUDBVQFBMTG-LKEWCRSYSA-N 0 0 169.224 0.836 10 0 ACAERN O=C([O-])[C@@H](CO)[NH+]1CC2(CCCC2)C1 86686605 573575238 /nfs/dbraw/zinc/57/52/38/573575238.db2.gz OUKRWJIYEXQUEW-MRVPVSSYSA-N 0 0 199.250 0.308 10 0 ACAERN CCCNN1CCN(C)CC1 75437614 573575265 /nfs/dbraw/zinc/57/52/65/573575265.db2.gz RNCZYXSETBGJPQ-UHFFFAOYSA-N 0 0 157.261 0.148 10 0 ACAERN Nc1cc(N)c(=O)n(C(F)(F)F)c1 257832425 573575332 /nfs/dbraw/zinc/57/53/32/573575332.db2.gz JSTBRTMOKQJTRP-UHFFFAOYSA-N 0 0 193.128 0.489 10 0 ACAERN COc1cc(O)ccc1CCON 258065084 573575334 /nfs/dbraw/zinc/57/53/34/573575334.db2.gz LWBPXHGKCAMXBT-UHFFFAOYSA-N 0 0 183.207 0.834 10 0 ACAERN [NH3+]C1(C(=O)[O-])C[C@H]2CCC[C@@H]2C1 107404649 573575380 /nfs/dbraw/zinc/57/53/80/573575380.db2.gz YHQAUJLIROYTGF-RNFRBKRXSA-N 0 0 169.224 0.979 10 0 ACAERN COC(=O)[C@@H]1CCC(=O)N[C@@H]1C(C)C 215535888 573575389 /nfs/dbraw/zinc/57/53/89/573575389.db2.gz WQXQNRLGZAFMCG-VXNVDRBHSA-N 0 0 199.250 0.710 10 0 ACAERN Nc1nnc(NCC[C@@H]2CCOC2)o1 236377517 573575395 /nfs/dbraw/zinc/57/53/95/573575395.db2.gz LUVWIDILFVGLON-ZCFIWIBFSA-N 0 0 198.226 0.490 10 0 ACAERN O=C([O-])C[C@H](O)CNc1cc[nH+]cc1 258790096 573575494 /nfs/dbraw/zinc/57/54/94/573575494.db2.gz BSMVYIBVXNTOQM-QMMMGPOBSA-N 0 0 196.206 0.329 10 0 ACAERN CCCc1noc(CCO)n1 258063532 573589323 /nfs/dbraw/zinc/58/93/23/573589323.db2.gz PVTULFNLLJDYGQ-UHFFFAOYSA-N 0 0 156.185 0.557 10 0 ACAERN CO[C@H](C)CNc1ncc(N)cn1 223666842 573589352 /nfs/dbraw/zinc/58/93/52/573589352.db2.gz HLGKVNZHBSSSKF-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN [NH3+][C@H](CCNc1ccc[nH]1)C(=O)[O-] 258811565 573589370 /nfs/dbraw/zinc/58/93/70/573589370.db2.gz BNINPHIBNSVVAK-ZCFIWIBFSA-N 0 0 183.211 0.229 10 0 ACAERN C[C@H]1CCCN1NC(N)=S 238443634 573589372 /nfs/dbraw/zinc/58/93/72/573589372.db2.gz DGUDFTILKQFTHT-YFKPBYRVSA-N 0 0 159.258 0.219 10 0 ACAERN C[C@H](O)Cc1noc([C@H]2CCOC2)n1 258063611 573589375 /nfs/dbraw/zinc/58/93/75/573589375.db2.gz PWUCYGNFMXWPMJ-BQBZGAKWSA-N 0 0 198.222 0.497 10 0 ACAERN O=C(OCCO)N1C[C@H]2CCC[C@@H]2C1 126626212 573588734 /nfs/dbraw/zinc/58/87/34/573588734.db2.gz NUNCGVABTSBNEL-RKDXNWHRSA-N 0 0 199.250 0.847 10 0 ACAERN O=C1CCNN1C1CCCC1 258503931 573588743 /nfs/dbraw/zinc/58/87/43/573588743.db2.gz KZHVWFHPQKMUGB-UHFFFAOYSA-N 0 0 154.213 0.666 10 0 ACAERN O=C(OCc1ccoc1)C1COC1 308404402 573588782 /nfs/dbraw/zinc/58/87/82/573588782.db2.gz KUEVOFGTOPFRSE-UHFFFAOYSA-N 0 0 182.175 0.969 10 0 ACAERN CC(=O)O[C@@H]1C=C[C@@H](O)C[C@@H]1C 238443402 573588790 /nfs/dbraw/zinc/58/87/90/573588790.db2.gz RQXFMYOPFKYBIY-NBEYISGCSA-N 0 0 170.208 0.875 10 0 ACAERN Cc1nc(C(=O)[O-])[nH]c1[C@@H](C)[NH3+] 259520870 573588823 /nfs/dbraw/zinc/58/88/23/573588823.db2.gz AFLDOOSANYUJNK-GSVOUGTGSA-N 0 0 169.184 0.436 10 0 ACAERN C[C@@H]1C[C@@](C)(O)N(C)C(=S)N1 238443057 573588824 /nfs/dbraw/zinc/58/88/24/573588824.db2.gz WNTJIOPVUNEWSV-IYSWYEEDSA-N 0 0 174.269 0.293 10 0 ACAERN C[C@H](F)[C@](C[NH3+])(C(=O)[O-])C1CC1 257833561 573588896 /nfs/dbraw/zinc/58/88/96/573588896.db2.gz KHPLTOZGLZJSGK-XNCJUZBTSA-N 0 0 175.203 0.784 10 0 ACAERN Cc1ccc(C(CO)CO)nc1 238445757 573588941 /nfs/dbraw/zinc/58/89/41/573588941.db2.gz PPLBKPWSXANMTD-UHFFFAOYSA-N 0 0 167.208 0.458 10 0 ACAERN C[C@H](F)[C@@](C[NH3+])(C(=O)[O-])C1CC1 257833564 573588943 /nfs/dbraw/zinc/58/89/43/573588943.db2.gz KHPLTOZGLZJSGK-YLWLKBPMSA-N 0 0 175.203 0.784 10 0 ACAERN O=C1OC[C@@H]2CCC[C@H]2N1CCCO 257833724 573588957 /nfs/dbraw/zinc/58/89/57/573588957.db2.gz IAPONFSDJIIEGJ-DTWKUNHWSA-N 0 0 199.250 0.990 10 0 ACAERN C[C@](O)(CCO)CCF 238443718 573589057 /nfs/dbraw/zinc/58/90/57/573589057.db2.gz KUXKLQRHXAHZRV-ZCFIWIBFSA-N 0 0 136.166 0.479 10 0 ACAERN O[C@]1([C@@H]2CCCOC2)CCOC1 224953937 573589065 /nfs/dbraw/zinc/58/90/65/573589065.db2.gz YBGSQNWQSYDFGF-RKDXNWHRSA-N 0 0 172.224 0.564 10 0 ACAERN COC[C@@H](NC1CCC1)C(=O)OC 308404292 573589103 /nfs/dbraw/zinc/58/91/03/573589103.db2.gz ITJXDJOBEQGBAQ-MRVPVSSYSA-N 0 0 187.239 0.317 10 0 ACAERN COc1c[nH]cc1[C@H]([NH3+])C(=O)[O-] 238443139 573589111 /nfs/dbraw/zinc/58/91/11/573589111.db2.gz ZLSDWGJDFWEYSE-LURJTMIESA-N 0 0 170.168 0.108 10 0 ACAERN COC(=O)[C@H](O)Cc1ccoc1 130466766 573589148 /nfs/dbraw/zinc/58/91/48/573589148.db2.gz PQDCQVKFQRFJNR-SSDOTTSWSA-N 0 0 170.164 0.356 10 0 ACAERN CCC1(c2nc([C@H](N)CO)no2)CC1 308631528 573589150 /nfs/dbraw/zinc/58/91/50/573589150.db2.gz ZDSUTJLRHLYHMC-ZCFIWIBFSA-N 0 0 197.238 0.503 10 0 ACAERN C[C@@H]([C@@H](C)O)C1(C)OCCO1 238443642 573589158 /nfs/dbraw/zinc/58/91/58/573589158.db2.gz GUNCEJQMTAVMII-NKWVEPMBSA-N 0 0 160.213 0.766 10 0 ACAERN C[C@@H](CO)CN1NC2(CCC2)CC1=O 257833767 573589233 /nfs/dbraw/zinc/58/92/33/573589233.db2.gz IBLIBSPHQFCEKW-MRVPVSSYSA-N 0 0 198.266 0.274 10 0 ACAERN C[C@@H]1C(=O)C[C@H](CO)[C@@H]1C 238454948 573589235 /nfs/dbraw/zinc/58/92/35/573589235.db2.gz QQOMPVYEMSHITF-DSYKOEDSSA-N 0 0 142.198 0.840 10 0 ACAERN O=C1CNCN1CCOC1CCCC1 126589345 573589237 /nfs/dbraw/zinc/58/92/37/573589237.db2.gz PCJJGLIECXVMJM-UHFFFAOYSA-N 0 0 198.266 0.335 10 0 ACAERN CCO[C@@H](C)[C@H](NC)c1ncn(C)n1 714717849 573589249 /nfs/dbraw/zinc/58/92/49/573589249.db2.gz BDPLRKVBIQPOCQ-YUMQZZPRSA-N 0 0 198.270 0.501 10 0 ACAERN CN(C)C(=O)C1(CO)CCC1 258787880 573589261 /nfs/dbraw/zinc/58/92/61/573589261.db2.gz RKNMMKRUQZJMIQ-UHFFFAOYSA-N 0 0 157.213 0.237 10 0 ACAERN C[C@H]1CC(=O)[C@@H](C)N1C 238456038 573593486 /nfs/dbraw/zinc/59/34/86/573593486.db2.gz LQVMDZVXCQKFIX-NTSWFWBYSA-N 0 0 127.187 0.668 10 0 ACAERN CC[C@@H](CO)N1C(=O)CC(C)(C)C1=O 83686145 573593508 /nfs/dbraw/zinc/59/35/08/573593508.db2.gz FFJVSWBVDSTUQB-ZETCQYMHSA-N 0 0 199.250 0.542 10 0 ACAERN C[C@@]([NH3+])(Cc1ccnc(F)c1)C(=O)[O-] 238455893 573593513 /nfs/dbraw/zinc/59/35/13/573593513.db2.gz BWDBJKAEVDIMIY-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN C[C@H]1C[C@](C)(COC(N)=O)CO1 238455024 573593521 /nfs/dbraw/zinc/59/35/21/573593521.db2.gz OLBIOLLEEZJGCZ-XPUUQOCRSA-N 0 0 173.212 0.897 10 0 ACAERN CC1(C)CC(=O)N(c2ncc[nH]2)C1=O 83686104 573593534 /nfs/dbraw/zinc/59/35/34/573593534.db2.gz MADIKXUBMSJODE-UHFFFAOYSA-N 0 0 193.206 0.699 10 0 ACAERN C[C@H]1C[C@](O)(C(=O)[O-])CC(C)(C)[NH2+]1 238455696 573593549 /nfs/dbraw/zinc/59/35/49/573593549.db2.gz FYJVGNIJVZKFDN-IMTBSYHQSA-N 0 0 187.239 0.353 10 0 ACAERN CC[C@H](O)Cc1cnsn1 642817537 573593603 /nfs/dbraw/zinc/59/36/03/573593603.db2.gz JOVLQEYQNMKROP-LURJTMIESA-N 0 0 158.226 0.867 10 0 ACAERN Nc1n[nH]c(-c2cc(O)cc(O)c2)n1 236382134 573592836 /nfs/dbraw/zinc/59/28/36/573592836.db2.gz ZRLXHLXBZMZMBN-UHFFFAOYSA-N 0 0 192.178 0.465 10 0 ACAERN C[C@@]12C[C@H](O)[C@@H](CC1=O)C2 238456077 573592847 /nfs/dbraw/zinc/59/28/47/573592847.db2.gz IVQGHLVPAJANST-VMHSAVOQSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@@](N)(F)C1=CCOCC1 257832793 573592854 /nfs/dbraw/zinc/59/28/54/573592854.db2.gz AFMCWGQBXCNSLY-ZETCQYMHSA-N 0 0 145.177 0.978 10 0 ACAERN CC1(C)CC(=O)N(C[C@@H]2CO2)C1=O 83687145 573592873 /nfs/dbraw/zinc/59/28/73/573592873.db2.gz UMZDNJPBODROHO-ZCFIWIBFSA-N 0 0 183.207 0.170 10 0 ACAERN C[C@@]1(CO)C(=O)[C@H]2CC[C@@H]1C2 238456044 573592890 /nfs/dbraw/zinc/59/28/90/573592890.db2.gz QOKBIFRBEOVKAN-OOZYFLPDSA-N 0 0 154.209 0.984 10 0 ACAERN C[C@]1(CO)C[C@@H]2CCCN2O1 238455517 573592896 /nfs/dbraw/zinc/59/28/96/573592896.db2.gz LTXIIFUTLYUUAD-JGVFFNPUSA-N 0 0 157.213 0.537 10 0 ACAERN C[C@H](O)[C@@H](C)C1(C)OCCO1 238455390 573592913 /nfs/dbraw/zinc/59/29/13/573592913.db2.gz GUNCEJQMTAVMII-RQJHMYQMSA-N 0 0 160.213 0.766 10 0 ACAERN CCSCCN1CCNCC1=O 130473454 573592930 /nfs/dbraw/zinc/59/29/30/573592930.db2.gz SYIDQTGSIAFWRN-UHFFFAOYSA-N 0 0 188.296 0.171 10 0 ACAERN C[C@@H]1C[C@H](O)OCO1 238455296 573592954 /nfs/dbraw/zinc/59/29/54/573592954.db2.gz CEDGINRTEVONQT-RFZPGFLSSA-N 0 0 118.132 0.088 10 0 ACAERN CSCCCN1CCNCC1=O 130473901 573592960 /nfs/dbraw/zinc/59/29/60/573592960.db2.gz ZFEDYNHRMYZSPU-UHFFFAOYSA-N 0 0 188.296 0.171 10 0 ACAERN CC(O)=C1C(=O)SC(=O)[C@H]1C 238456467 573592967 /nfs/dbraw/zinc/59/29/67/573592967.db2.gz WQDDCMZXKYTTLE-WVZVXSGGSA-N 0 0 172.205 0.628 10 0 ACAERN O=Cc1c[nH]c(C=O)c1 75520475 573593005 /nfs/dbraw/zinc/59/30/05/573593005.db2.gz AQGHRKDJMJXRLK-UHFFFAOYSA-N 0 0 123.111 0.640 10 0 ACAERN C[C@]1(C(F)(F)F)OC(N)=NC1=O 238456451 573593044 /nfs/dbraw/zinc/59/30/44/573593044.db2.gz DYXRGCHAZMUWLP-BYPYZUCNSA-N 0 0 182.101 0.179 10 0 ACAERN C[C@]1(CO)C[C@H]2CCCCN2O1 238455608 573593066 /nfs/dbraw/zinc/59/30/66/573593066.db2.gz RZWAJVARBLGEOX-RKDXNWHRSA-N 0 0 171.240 0.927 10 0 ACAERN C[C@@]12CC(=O)C[C@@](C)(O1)[C@@H](O)C2 238456141 573593078 /nfs/dbraw/zinc/59/30/78/573593078.db2.gz ACBJNAZCXVNDLL-XHNCKOQMSA-N 0 0 170.208 0.648 10 0 ACAERN COC(=O)c1cnc(C)n1C[C@@H](C)O 83677188 573593080 /nfs/dbraw/zinc/59/30/80/573593080.db2.gz WABUWMZFLLXUGQ-ZCFIWIBFSA-N 0 0 198.222 0.359 10 0 ACAERN C[C@]1(CO)COC(N2CCCCC2)=N1 238455137 573593085 /nfs/dbraw/zinc/59/30/85/573593085.db2.gz VYKBORUAYNABCY-JTQLQIEISA-N 0 0 198.266 0.610 10 0 ACAERN CCC([NH3+])(CC)CC(=O)[O-] 78724637 573593098 /nfs/dbraw/zinc/59/30/98/573593098.db2.gz BVPIQIILEQCYTL-UHFFFAOYSA-N 0 0 145.202 0.979 10 0 ACAERN CCc1cc(C(N)=O)c(C)n1C 259136994 573593170 /nfs/dbraw/zinc/59/31/70/573593170.db2.gz JNVWVYXBCZSEKW-UHFFFAOYSA-N 0 0 166.224 0.995 10 0 ACAERN Cn1ccc(C=O)c1N 75511762 573593192 /nfs/dbraw/zinc/59/31/92/573593192.db2.gz RAROPGQEAXXSEK-UHFFFAOYSA-N 0 0 124.143 0.420 10 0 ACAERN O=C(OCCO)N1C[C@H]2CCC[C@H]2C1 126625728 573593194 /nfs/dbraw/zinc/59/31/94/573593194.db2.gz NUNCGVABTSBNEL-DTORHVGOSA-N 0 0 199.250 0.847 10 0 ACAERN CCCc1c[nH]nc1CO 257835541 573593197 /nfs/dbraw/zinc/59/31/97/573593197.db2.gz LRNIHCHHCHJTQF-UHFFFAOYSA-N 0 0 140.186 0.855 10 0 ACAERN [NH3+][C@@H](CCNc1ccc[nH]1)C(=O)[O-] 258811564 573593205 /nfs/dbraw/zinc/59/32/05/573593205.db2.gz BNINPHIBNSVVAK-LURJTMIESA-N 0 0 183.211 0.229 10 0 ACAERN CC(=O)C1=C(O)C[C@H](C)O[C@@H]1C 238455658 573593217 /nfs/dbraw/zinc/59/32/17/573593217.db2.gz LSIRKRLEWMROEQ-KWPFTWCOSA-N 0 0 170.208 0.958 10 0 ACAERN CC(=O)CN1C(=O)CC(C)(C)C1=O 83687167 573593233 /nfs/dbraw/zinc/59/32/33/573593233.db2.gz RARZOUYUOUYSPL-UHFFFAOYSA-N 0 0 183.207 0.361 10 0 ACAERN CC(C)OC(=O)NC1(CO)CC1 126642588 573593288 /nfs/dbraw/zinc/59/32/88/573593288.db2.gz BFRSNCKOEYMTJL-UHFFFAOYSA-N 0 0 173.212 0.646 10 0 ACAERN COC(=O)[C@@](N)(CF)C(C)C 257832696 573593292 /nfs/dbraw/zinc/59/32/92/573593292.db2.gz ADLBVXQAWXVSFR-SSDOTTSWSA-N 0 0 163.192 0.482 10 0 ACAERN Cc1coc(=NN)[nH]1 75518442 573593308 /nfs/dbraw/zinc/59/33/08/573593308.db2.gz ZVTDJSZQXXXIJT-UHFFFAOYSA-N 0 0 113.120 0.269 10 0 ACAERN COC(=O)c1ccnc2c1CN(C)C2 259616156 573593342 /nfs/dbraw/zinc/59/33/42/573593342.db2.gz FKLDINZQWGSGBU-UHFFFAOYSA-N 0 0 192.218 0.814 10 0 ACAERN C[C@]12CC(=O)[C@H](C1)[C@@H](O)C2 238456019 573593350 /nfs/dbraw/zinc/59/33/50/573593350.db2.gz XLBIOKZQNBCOHE-CHKWXVPMSA-N 0 0 140.182 0.736 10 0 ACAERN C[C@]1(C(=O)NC(N)=O)C[C@H]2C=C[C@@H]1C2 238455173 573593386 /nfs/dbraw/zinc/59/33/86/573593386.db2.gz MMILASVVKOYOHC-PJKMHFRUSA-N 0 0 194.234 0.784 10 0 ACAERN Cc1cc(N)nc(C=O)c1 238455779 573593394 /nfs/dbraw/zinc/59/33/94/573593394.db2.gz BQVLHIJQDWHNBA-UHFFFAOYSA-N 0 0 136.154 0.785 10 0 ACAERN CCc1ccnc(CCO)n1 259136294 573593402 /nfs/dbraw/zinc/59/34/02/573593402.db2.gz QRFJQKMTQRSGHY-UHFFFAOYSA-N 0 0 152.197 0.574 10 0 ACAERN CC1(C)CC(=O)N(CCCCO)C1=O 83687183 573593406 /nfs/dbraw/zinc/59/34/06/573593406.db2.gz WYBJKPCLIPINGX-UHFFFAOYSA-N 0 0 199.250 0.544 10 0 ACAERN CCN1CCC[C@@H]1[C@@H]1[NH2+]C[C@@H](C)O1 258813092 573593410 /nfs/dbraw/zinc/59/34/10/573593410.db2.gz YKUSKTVLLIIFIJ-OPRDCNLKSA-N 0 0 184.283 0.805 10 0 ACAERN CCC[C@@]1(C)COC(N)=N1 78724786 573593412 /nfs/dbraw/zinc/59/34/12/573593412.db2.gz VRGNZAHFJWZYPM-ZETCQYMHSA-N 0 0 142.202 0.890 10 0 ACAERN C[C@@H](C[NH3+])c1n[n-]c(=S)o1 259134688 573593424 /nfs/dbraw/zinc/59/34/24/573593424.db2.gz ICNUPYVWEUTSOY-VKHMYHEASA-N 0 0 159.214 0.421 10 0 ACAERN C[C@@H]1C[C@H](O)C[C@@](C)(CO)C1=O 238455051 573593457 /nfs/dbraw/zinc/59/34/57/573593457.db2.gz NOJCXFZLIVJMIT-FJXKBIBVSA-N 0 0 172.224 0.345 10 0 ACAERN Nc1ccn(CCOCC(F)F)n1 130470873 573593460 /nfs/dbraw/zinc/59/34/60/573593460.db2.gz WUNDKDPXFDMUPZ-UHFFFAOYSA-N 0 0 191.181 0.747 10 0 ACAERN CCC[C@@H]1C[C@@H](COC)NC1=O 238274408 573593461 /nfs/dbraw/zinc/59/34/61/573593461.db2.gz DTURARGOBNTBSD-SFYZADRCSA-N 0 0 171.240 0.938 10 0 ACAERN C[C@](F)(CC(=O)[O-])[C@@H]1CC[NH2+]C1 257835705 573597418 /nfs/dbraw/zinc/59/74/18/573597418.db2.gz KXTZLHRWDVEJNT-SVRRBLITSA-N 0 0 175.203 0.799 10 0 ACAERN C[C@@H]1C=C[C@@](C)(O)[C@@H](O)C1 238445865 573597454 /nfs/dbraw/zinc/59/74/54/573597454.db2.gz QBCFIMIIGJVKNJ-GJMOJQLCSA-N 0 0 142.198 0.694 10 0 ACAERN Nc1cnnn1-c1ccc(O)cc1 257836186 573597479 /nfs/dbraw/zinc/59/74/79/573597479.db2.gz KZBBGYRLIBNOOQ-UHFFFAOYSA-N 0 0 176.179 0.555 10 0 ACAERN O=C([C@@H]1CCOC1)[C@H]1CCCO1 83710676 573597491 /nfs/dbraw/zinc/59/74/91/573597491.db2.gz AUERGFMZBMLTGC-HTQZYQBOSA-N 0 0 170.208 0.771 10 0 ACAERN C[C@@H](c1cccc(O)c1)[C@H]([NH3+])C(=O)[O-] 107428632 573597503 /nfs/dbraw/zinc/59/75/03/573597503.db2.gz OJRWBXVDDMATOX-RCOVLWMOSA-N 0 0 195.218 0.908 10 0 ACAERN CC(=O)C(=O)N(C)CCc1cc[nH]c1 258816749 573597530 /nfs/dbraw/zinc/59/75/30/573597530.db2.gz BBYAPSIXUIKTOT-UHFFFAOYSA-N 0 0 194.234 0.605 10 0 ACAERN Cn1cc(C[C@H](O)[C@H]2CCCO2)cn1 83711041 573597537 /nfs/dbraw/zinc/59/75/37/573597537.db2.gz WSHKBGBMYGLNSQ-VHSXEESVSA-N 0 0 196.250 0.503 10 0 ACAERN C[C@H]1C(=O)C[C@H](C)N(C)C1=O 238457401 573597544 /nfs/dbraw/zinc/59/75/44/573597544.db2.gz DXYGEESTUPAKOW-WDSKDSINSA-N 0 0 155.197 0.442 10 0 ACAERN Nc1cnc([C@H]2CCCO2)nc1 83710568 573596914 /nfs/dbraw/zinc/59/69/14/573596914.db2.gz ZMFPPQBDSRLLMP-SSDOTTSWSA-N 0 0 165.196 0.910 10 0 ACAERN CC(C)[C@H](O)CCNc1nnnn1C 308646560 573596920 /nfs/dbraw/zinc/59/69/20/573596920.db2.gz HXXLDFJKQDFWHW-SSDOTTSWSA-N 0 0 199.258 0.029 10 0 ACAERN C[C@H](C[NH2+]Cc1cc[nH]c1)C(=O)[O-] 258814941 573596927 /nfs/dbraw/zinc/59/69/27/573596927.db2.gz FSHNEBLGCGJPKO-SSDOTTSWSA-N 0 0 182.223 0.825 10 0 ACAERN [NH3+]C[C@H]1CSCC[C@H]1C(=O)[O-] 259138530 573597000 /nfs/dbraw/zinc/59/70/00/573597000.db2.gz GMFFBPUQFCBMEP-NTSWFWBYSA-N 0 0 175.253 0.399 10 0 ACAERN Cc1c(N)nc([C@@H]2CCCO2)[nH]c1=O 83710557 573597001 /nfs/dbraw/zinc/59/70/01/573597001.db2.gz ISEGDKMWOBQMDB-LURJTMIESA-N 0 0 195.222 0.512 10 0 ACAERN O=CNCC1CCCC1 78731235 573597029 /nfs/dbraw/zinc/59/70/29/573597029.db2.gz RVIMJVVOEKHSFA-UHFFFAOYSA-N 0 0 127.187 0.923 10 0 ACAERN O=C1C[C@@H](C2CCCC2)ON1CCO 257835804 573597064 /nfs/dbraw/zinc/59/70/64/573597064.db2.gz IOYBGKVNRCPMEJ-VIFPVBQESA-N 0 0 199.250 0.701 10 0 ACAERN CN(C)[C@H](O)c1ccc[nH]1 259522729 573597137 /nfs/dbraw/zinc/59/71/37/573597137.db2.gz MVKWJRPLYFSWRO-SSDOTTSWSA-N 0 0 140.186 0.567 10 0 ACAERN O[C@@H](C1CCOCC1)[C@@H]1CCCO1 83711685 573597148 /nfs/dbraw/zinc/59/71/48/573597148.db2.gz JZJPVUSJSMDONF-UWVGGRQHSA-N 0 0 186.251 0.953 10 0 ACAERN CNC(=O)C[C@@H](N)c1ccc(C)o1 259139749 573597156 /nfs/dbraw/zinc/59/71/56/573597156.db2.gz TWZCLAQOIFDTHV-SSDOTTSWSA-N 0 0 182.223 0.724 10 0 ACAERN Nc1ncccc1[C@H](O)[C@H]1CCCO1 83711596 573597169 /nfs/dbraw/zinc/59/71/69/573597169.db2.gz GZZFQLKMJOJLDT-BDAKNGLRSA-N 0 0 194.234 0.876 10 0 ACAERN Cn1nccc1C(=O)[C@@H]1CCCO1 83710979 573597183 /nfs/dbraw/zinc/59/71/83/573597183.db2.gz BFRBNLJUYKSWGL-QMMMGPOBSA-N 0 0 180.207 0.782 10 0 ACAERN C[C@@H](c1ccccc1O)[C@@H]([NH3+])C(=O)[O-] 107428626 573597206 /nfs/dbraw/zinc/59/72/06/573597206.db2.gz ZOXAQNZEWPNLSV-IMTBSYHQSA-N 0 0 195.218 0.908 10 0 ACAERN NN[C@H](N)c1ccccc1F 259139200 573597253 /nfs/dbraw/zinc/59/72/53/573597253.db2.gz BAPKGKDGRKKJBD-ZETCQYMHSA-N 0 0 155.176 0.246 10 0 ACAERN Cn1cc(CC(=O)[C@@H]2CCCO2)cn1 83710773 573597290 /nfs/dbraw/zinc/59/72/90/573597290.db2.gz YCUWSQGZKVELGM-JTQLQIEISA-N 0 0 194.234 0.711 10 0 ACAERN Nc1nnc(N2C[C@@H]3CCC[C@H]3C2)o1 236395656 573597300 /nfs/dbraw/zinc/59/73/00/573597300.db2.gz YANMOONXAZBCPZ-BQBZGAKWSA-N 0 0 194.238 0.888 10 0 ACAERN CC[C@@H](C)[C@H]1CC(=O)N1 78737643 573597316 /nfs/dbraw/zinc/59/73/16/573597316.db2.gz YSKDIPNVHFJQQM-PHDIDXHHSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@@H]1CC[C@@](C)(C(=O)[O-])[NH2+]1 75529060 573597321 /nfs/dbraw/zinc/59/73/21/573597321.db2.gz XOCWZNBWQYUVTO-VDTYLAMSSA-N 0 0 143.186 0.602 10 0 ACAERN C[C@@]1(C2CCOCC2)CCNC(=O)N1 257835775 573597333 /nfs/dbraw/zinc/59/73/33/573597333.db2.gz INRDHLWLONAYSU-JTQLQIEISA-N 0 0 198.266 0.875 10 0 ACAERN C[C@@H](O)COc1cnsc1 258817556 573597349 /nfs/dbraw/zinc/59/73/49/573597349.db2.gz YPJPVPBEMPOEHO-RXMQYKEDSA-N 0 0 159.210 0.903 10 0 ACAERN CNC(=O)C[C@H](N)c1ccc(C)o1 259139753 573597366 /nfs/dbraw/zinc/59/73/66/573597366.db2.gz TWZCLAQOIFDTHV-ZETCQYMHSA-N 0 0 182.223 0.724 10 0 ACAERN O[C@@H](C1CCOCC1)[C@H]1CCCO1 83711683 573599787 /nfs/dbraw/zinc/59/97/87/573599787.db2.gz JZJPVUSJSMDONF-ZJUUUORDSA-N 0 0 186.251 0.953 10 0 ACAERN C[C@]1(Cc2ccccc2)O[C@@H]1C(N)=O 238457001 573599799 /nfs/dbraw/zinc/59/97/99/573599799.db2.gz GHAHWGFMOQYSCI-MWLCHTKSSA-N 0 0 191.230 0.872 10 0 ACAERN CC1NC(=O)C(=O)N1 142742933 573611043 /nfs/dbraw/zinc/61/10/43/573611043.db2.gz AQNOBGXONXRILU-UHFFFAOYSA-N 0 0 114.104 0.129 10 0 ACAERN CCC(=O)CNC(=O)[C@@H]1COC[C@@H]1C 716737126 573611044 /nfs/dbraw/zinc/61/10/44/573611044.db2.gz RIDHKUADMYJIEX-IONNQARKSA-N 0 0 199.250 0.364 10 0 ACAERN CCC(=O)CNC(=O)[C@H]1COC[C@@H]1C 716737121 573611067 /nfs/dbraw/zinc/61/10/67/573611067.db2.gz RIDHKUADMYJIEX-CBAPKCEASA-N 0 0 199.250 0.364 10 0 ACAERN CN(C)[C@H](NN)c1cc[nH]c1 259130965 573611073 /nfs/dbraw/zinc/61/10/73/573611073.db2.gz JJTSHSDYPZVPFJ-ZETCQYMHSA-N 0 0 154.217 0.038 10 0 ACAERN O=c1[nH]ccnc1OCC1CC1 236416822 573611085 /nfs/dbraw/zinc/61/10/85/573611085.db2.gz WGGXKSFXZRGEPQ-UHFFFAOYSA-N 0 0 166.180 0.559 10 0 ACAERN CC1(C)C[C@H]1[NH2+]C[C@](C)(O)C(=O)[O-] 130491300 573599157 /nfs/dbraw/zinc/59/91/57/573599157.db2.gz VPDYUOUDVOYTBY-MUWHJKNJSA-N 0 0 187.239 0.210 10 0 ACAERN O[C@@H](C1CC1)[C@@H]1CCCO1 83711240 573599168 /nfs/dbraw/zinc/59/91/68/573599168.db2.gz FDVDQUAULGJFHI-YUMQZZPRSA-N 0 0 142.198 0.936 10 0 ACAERN CCc1nnc2n1[C@H](CO)CCC2 258070894 573599199 /nfs/dbraw/zinc/59/91/99/573599199.db2.gz DNAMGJXZLNFBLA-ZETCQYMHSA-N 0 0 181.239 0.710 10 0 ACAERN CCC(=O)CNC(=O)c1cnoc1 393540003 573599206 /nfs/dbraw/zinc/59/92/06/573599206.db2.gz VRGYEWUYXKMKPE-UHFFFAOYSA-N 0 0 182.179 0.384 10 0 ACAERN O[C@H]([C@@H]1CCOC1)[C@H]1CCCO1 83711475 573599248 /nfs/dbraw/zinc/59/92/48/573599248.db2.gz PICSDHVLHJGFTP-IWSPIJDZSA-N 0 0 172.224 0.563 10 0 ACAERN N[S@@](=O)CCc1cccc(O)c1 259523470 573599265 /nfs/dbraw/zinc/59/92/65/573599265.db2.gz AMJMETFZFIKVHI-LBPRGKRZSA-N 0 0 185.248 0.557 10 0 ACAERN C[C@H](c1ccccc1O)[C@H]([NH3+])C(=O)[O-] 107428622 573599270 /nfs/dbraw/zinc/59/92/70/573599270.db2.gz ZOXAQNZEWPNLSV-MUWHJKNJSA-N 0 0 195.218 0.908 10 0 ACAERN COC[C@]1(CC(=O)[O-])CCC[NH2+]C1 259523509 573599276 /nfs/dbraw/zinc/59/92/76/573599276.db2.gz ANFCKCDJWZSRSP-VIFPVBQESA-N 0 0 187.239 0.477 10 0 ACAERN C[C@@H](c1ccccc1O)[C@H]([NH3+])C(=O)[O-] 107428619 573599278 /nfs/dbraw/zinc/59/92/78/573599278.db2.gz ZOXAQNZEWPNLSV-RCOVLWMOSA-N 0 0 195.218 0.908 10 0 ACAERN COC(=O)[C@@](N)(CF)C(C)(C)C 257835737 573599293 /nfs/dbraw/zinc/59/92/93/573599293.db2.gz KYIPWAPDMPQCQQ-QMMMGPOBSA-N 0 0 177.219 0.873 10 0 ACAERN Nc1cc(=O)[nH]c([C@@H]2CCCO2)n1 83710555 573599295 /nfs/dbraw/zinc/59/92/95/573599295.db2.gz HPEOYXNWFNQUHM-YFKPBYRVSA-N 0 0 181.195 0.204 10 0 ACAERN O[C@@H](c1cncnc1)[C@@H]1CCCO1 83711044 573599313 /nfs/dbraw/zinc/59/93/13/573599313.db2.gz DKXJTXWXMRVHND-IUCAKERBSA-N 0 0 180.207 0.689 10 0 ACAERN C[C@]1(C(N)=O)N=C1c1ccccc1 238457195 573599315 /nfs/dbraw/zinc/59/93/15/573599315.db2.gz PVOLKKUUAMEJBB-JTQLQIEISA-N 0 0 174.203 0.733 10 0 ACAERN C[C@]1(C2CC2)CNC(=O)O1 78730921 573599334 /nfs/dbraw/zinc/59/93/34/573599334.db2.gz JKIHEJBMHDDVKK-SSDOTTSWSA-N 0 0 141.170 0.895 10 0 ACAERN O[C@H](C1CCOCC1)[C@H]1CCCO1 83711680 573599358 /nfs/dbraw/zinc/59/93/58/573599358.db2.gz JZJPVUSJSMDONF-NXEZZACHSA-N 0 0 186.251 0.953 10 0 ACAERN Nc1nc(NCC2(C3CC3)CC2)n[nH]1 236395865 573599359 /nfs/dbraw/zinc/59/93/59/573599359.db2.gz MMTKJAXMEFPISI-UHFFFAOYSA-N 0 0 193.254 0.989 10 0 ACAERN Cc1cc(=O)[nH]c([C@@H]2CCCO2)n1 83710575 573599382 /nfs/dbraw/zinc/59/93/82/573599382.db2.gz LIFQDWNXKUUXOU-ZETCQYMHSA-N 0 0 180.207 0.930 10 0 ACAERN C[C@H]1OCC[C@@H]1CN1CCCNC1=O 235622233 573599390 /nfs/dbraw/zinc/59/93/90/573599390.db2.gz PRLDTJKZTFCZBX-RKDXNWHRSA-N 0 0 198.266 0.827 10 0 ACAERN CC(C)(C)N(N)CCCO 689974981 573599429 /nfs/dbraw/zinc/59/94/29/573599429.db2.gz WBJTVEGPCYAYTF-UHFFFAOYSA-N 0 0 146.234 0.343 10 0 ACAERN C[C@H](c1ccccc1O)[C@@H]([NH3+])C(=O)[O-] 107428628 573599442 /nfs/dbraw/zinc/59/94/42/573599442.db2.gz ZOXAQNZEWPNLSV-HZGVNTEJSA-N 0 0 195.218 0.908 10 0 ACAERN C[C@@H](NC=O)C1CC1 78737970 573599443 /nfs/dbraw/zinc/59/94/43/573599443.db2.gz AIHMHTQLUUFCRY-RXMQYKEDSA-N 0 0 113.160 0.531 10 0 ACAERN Nc1cc(N)cc(-c2nc(N)no2)c1 236386457 573599470 /nfs/dbraw/zinc/59/94/70/573599470.db2.gz XPJQJJOULCVFSW-UHFFFAOYSA-N 0 0 191.194 0.483 10 0 ACAERN C[C@H]1CC(=O)[C@H](C)C[N@@H+]1CC(=O)[O-] 238457499 573599485 /nfs/dbraw/zinc/59/94/85/573599485.db2.gz NAEQVASNUKCBSY-RQJHMYQMSA-N 0 0 185.223 0.370 10 0 ACAERN O[C@@H]([C@@H]1CCCO1)[C@@H]1CCOC1 83711476 573599527 /nfs/dbraw/zinc/59/95/27/573599527.db2.gz PICSDHVLHJGFTP-HRDYMLBCSA-N 0 0 172.224 0.563 10 0 ACAERN Cc1ccc([C@H](C[NH3+])C(=O)[O-])nc1 82396635 573599543 /nfs/dbraw/zinc/59/95/43/573599543.db2.gz QVQHVIUKWJFKFG-ZETCQYMHSA-N 0 0 180.207 0.517 10 0 ACAERN CC(C)(C)n1[n-]c2c(c1=O)C[NH2+]CC2 257835948 573599595 /nfs/dbraw/zinc/59/95/95/573599595.db2.gz KRBFMYMCRBTNSY-UHFFFAOYSA-N 0 0 195.266 0.989 10 0 ACAERN CC(C)n1cnnc1CNC1COC1 308645347 573599598 /nfs/dbraw/zinc/59/95/98/573599598.db2.gz HFIVFKLODMKODG-UHFFFAOYSA-N 0 0 196.254 0.347 10 0 ACAERN Nc1cn(-c2cncs2)cn1 96135390 573599640 /nfs/dbraw/zinc/59/96/40/573599640.db2.gz LVXLIMSGWBSOMT-UHFFFAOYSA-N 0 0 166.209 0.911 10 0 ACAERN C[C@H](O)COc1cnsc1 258817567 573599687 /nfs/dbraw/zinc/59/96/87/573599687.db2.gz YPJPVPBEMPOEHO-YFKPBYRVSA-N 0 0 159.210 0.903 10 0 ACAERN CC[C@H](C)[C@H]1CC(=O)N1 78737647 573599701 /nfs/dbraw/zinc/59/97/01/573599701.db2.gz YSKDIPNVHFJQQM-NTSWFWBYSA-N 0 0 127.187 0.921 10 0 ACAERN CC(=O)CNC(=O)Nc1cccnc1 258817068 573599744 /nfs/dbraw/zinc/59/97/44/573599744.db2.gz YNGODSJCDAIWKU-UHFFFAOYSA-N 0 0 193.206 0.792 10 0 ACAERN O=C1CN=C(c2ccoc2)N1 236405096 573613584 /nfs/dbraw/zinc/61/35/84/573613584.db2.gz DEVQHUXVXUQJJT-UHFFFAOYSA-N 0 0 150.137 0.156 10 0 ACAERN O=c1cc(OC[C@H]2CCCO2)nc[nH]1 236412104 573613639 /nfs/dbraw/zinc/61/36/39/573613639.db2.gz CJJABQMYTBRXKX-SSDOTTSWSA-N 0 0 196.206 0.328 10 0 ACAERN CC[C@H](CO)N1CCOC1=O 96378954 573613677 /nfs/dbraw/zinc/61/36/77/573613677.db2.gz QPQRDFKJRDGMSD-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)c1ccco1 83747545 573613680 /nfs/dbraw/zinc/61/36/80/573613680.db2.gz JAVYSLPJUZSENU-SSDOTTSWSA-N 0 0 179.179 0.667 10 0 ACAERN Cc1oncc1C(=O)NC/C=C/CO 717507582 573612950 /nfs/dbraw/zinc/61/29/50/573612950.db2.gz AGRHCQLSOJCRAV-NSCUHMNNSA-N 0 0 196.206 0.261 10 0 ACAERN [NH3+][C@H](c1cccnc1)[C@@H]1C[C@@H]1C(=O)[O-] 259130182 573612952 /nfs/dbraw/zinc/61/29/52/573612952.db2.gz CKAWGMGTRFXJLR-HRDYMLBCSA-N 0 0 192.218 0.802 10 0 ACAERN Cn1ncc([C@H](O)c2ccco2)c1N 83747291 573613691 /nfs/dbraw/zinc/61/36/91/573613691.db2.gz OQVTWKLQYWJMBT-QMMMGPOBSA-N 0 0 193.206 0.677 10 0 ACAERN Cn1ccc(N[C@@H]2CCC[C@@H]2O)n1 86780309 573613694 /nfs/dbraw/zinc/61/36/94/573613694.db2.gz GZCBECNIJXFWGB-SFYZADRCSA-N 0 0 181.239 0.745 10 0 ACAERN CONC(=O)Cc1cccc(N)c1 83739442 573612969 /nfs/dbraw/zinc/61/29/69/573612969.db2.gz UYTMDHHSYSVJJA-UHFFFAOYSA-N 0 0 180.207 0.489 10 0 ACAERN NN=c1[nH]cc(Cn2cccn2)s1 86768236 573612995 /nfs/dbraw/zinc/61/29/95/573612995.db2.gz VBVBFDJOCXZHOL-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CN[C@@H](NN)c1ccc(F)c(C)c1 259130884 573613018 /nfs/dbraw/zinc/61/30/18/573613018.db2.gz GYAVDMNZZRRTIA-VIFPVBQESA-N 0 0 183.230 0.815 10 0 ACAERN O[C@@H]1COCCC1(F)F 259527261 573613056 /nfs/dbraw/zinc/61/30/56/573613056.db2.gz APCYMDTYOOILOY-SCSAIBSYSA-N 0 0 138.113 0.403 10 0 ACAERN CC(C)n1nccc1CNCC(N)=O 308649589 573613109 /nfs/dbraw/zinc/61/31/09/573613109.db2.gz JNJANGDSECESCA-UHFFFAOYSA-N 0 0 196.254 0.039 10 0 ACAERN NN=c1[nH]cc(Cn2ccnc2)s1 86768240 573613116 /nfs/dbraw/zinc/61/31/16/573613116.db2.gz GYCYUBGJDIUJAU-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN Cn1ccc(Nc2ncc(N)cn2)n1 86778917 573613127 /nfs/dbraw/zinc/61/31/27/573613127.db2.gz DDSPSFMBGCTAAT-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CNc1nc(N)c2c([nH+]1)CCC2 83740253 573613136 /nfs/dbraw/zinc/61/31/36/573613136.db2.gz BRWZNJKPFCSIBL-UHFFFAOYSA-N 0 0 164.212 0.589 10 0 ACAERN CC[C@@H]([NH2+]C)[C@@H](C)C(=O)[O-] 259616383 573613138 /nfs/dbraw/zinc/61/31/38/573613138.db2.gz YQVQHMSHDQICTI-PHDIDXHHSA-N 0 0 145.202 0.705 10 0 ACAERN Cn1cc(NC#N)cn1 86779572 573613700 /nfs/dbraw/zinc/61/37/00/573613700.db2.gz WCLMFTNOSMWTRK-UHFFFAOYSA-N 0 0 122.131 0.313 10 0 ACAERN NCC(=O)c1cccc(CCO)c1 259528043 573613154 /nfs/dbraw/zinc/61/31/54/573613154.db2.gz TZDQUDCINGMCKO-UHFFFAOYSA-N 0 0 179.219 0.363 10 0 ACAERN C[C@](O)(CO)[C@H]1CCCC[C@@H]1O 238448889 573613158 /nfs/dbraw/zinc/61/31/58/573613158.db2.gz UZPGCDODHIRJIC-CIUDSAMLSA-N 0 0 174.240 0.281 10 0 ACAERN CC(C)NC(=O)CNc1ccn(C)n1 86780574 573613160 /nfs/dbraw/zinc/61/31/60/573613160.db2.gz YOAGMZITDGKDFA-UHFFFAOYSA-N 0 0 196.254 0.357 10 0 ACAERN C[C@H](O)CNc1ccn(C)n1 86780637 573613165 /nfs/dbraw/zinc/61/31/65/573613165.db2.gz GOCWHZXWEOEMJF-LURJTMIESA-N 0 0 155.201 0.213 10 0 ACAERN Nc1c2c(nn1CCO)CCCC2 83740262 573613167 /nfs/dbraw/zinc/61/31/67/573613167.db2.gz BZSWFEUSHWYAOF-UHFFFAOYSA-N 0 0 181.239 0.336 10 0 ACAERN COc1ccc(CO)cc1C(N)=S 83730349 573613176 /nfs/dbraw/zinc/61/31/76/573613176.db2.gz CJGVURARXCCYAQ-UHFFFAOYSA-N 0 0 197.259 0.822 10 0 ACAERN CC[C@@H]([NH2+]C)[C@H](C)C(=O)[O-] 259616381 573613207 /nfs/dbraw/zinc/61/32/07/573613207.db2.gz YQVQHMSHDQICTI-NTSWFWBYSA-N 0 0 145.202 0.705 10 0 ACAERN CN[C@@H](c1cccnc1)c1nc[nH]n1 83746658 573613709 /nfs/dbraw/zinc/61/37/09/573613709.db2.gz QAYRCDMCEUQVNN-QMMMGPOBSA-N 0 0 189.222 0.509 10 0 ACAERN NC(=O)COC(=O)[C@@H]1CC[C@@H](F)C1 308406087 573613229 /nfs/dbraw/zinc/61/32/29/573613229.db2.gz LVWAEYHMYNGYQN-PHDIDXHHSA-N 0 0 189.186 0.153 10 0 ACAERN CCNC(=O)[C@H](C)Nc1cnn(C)c1 86779336 573613232 /nfs/dbraw/zinc/61/32/32/573613232.db2.gz MXWRUBJFLUGZNG-ZETCQYMHSA-N 0 0 196.254 0.357 10 0 ACAERN COc1c(O)cc(O)c2c1OC(=O)C2 238449717 573613235 /nfs/dbraw/zinc/61/32/35/573613235.db2.gz UDBSTRUQMSOAKR-UHFFFAOYSA-N 0 0 196.158 0.568 10 0 ACAERN COC[C@H](C)Nc1cncc(N)n1 86778126 573613240 /nfs/dbraw/zinc/61/32/40/573613240.db2.gz MQZPTSOOGCYBGK-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN C[C@H]1CC(=O)C(C)(C)OC1=O 238449300 573613262 /nfs/dbraw/zinc/61/32/62/573613262.db2.gz JRXCYAUHGGPBTP-YFKPBYRVSA-N 0 0 156.181 0.917 10 0 ACAERN C[C@](O)(CO)[C@]12CCC(=O)[C@H]1C2 238448927 573613273 /nfs/dbraw/zinc/61/32/73/573613273.db2.gz DKLPTIMTIMBYQJ-YEPSODPASA-N 0 0 170.208 0.099 10 0 ACAERN C[C@@H]1[C@@H]2CC[C@@]1(C)C(=O)NC2=O 238449216 573613283 /nfs/dbraw/zinc/61/32/83/573613283.db2.gz FMZXUODQOYGHOA-QIOHGKGESA-N 0 0 167.208 0.695 10 0 ACAERN Cc1cc(N)cc2c1NC(=O)C2=O 238449489 573613291 /nfs/dbraw/zinc/61/32/91/573613291.db2.gz FHZHUFLXVPDQNV-UHFFFAOYSA-N 0 0 176.175 0.712 10 0 ACAERN O=C1CCN(CC[C@@H]2CCOC2)C1 236405941 573613306 /nfs/dbraw/zinc/61/33/06/573613306.db2.gz XBVSHEZNIDTCES-SECBINFHSA-N 0 0 183.251 0.688 10 0 ACAERN C[C@]1(C2CC2)CC(=O)O[C@@H]1O 238448809 573613307 /nfs/dbraw/zinc/61/33/07/573613307.db2.gz GVLNXISHQACVCO-JGVFFNPUSA-N 0 0 156.181 0.668 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nnc(CN)s1 86762454 573613720 /nfs/dbraw/zinc/61/37/20/573613720.db2.gz ZQVQBMADLFLIAV-RITPCOANSA-N 0 0 199.279 0.889 10 0 ACAERN CO[C@]1(CNC(C)=O)CCSC1 96364227 573613323 /nfs/dbraw/zinc/61/33/23/573613323.db2.gz WXQOUEBGTIJMSB-QMMMGPOBSA-N 0 0 189.280 0.645 10 0 ACAERN C[C@H]1[C@@H](O)CCCC12OCCO2 238449034 573613353 /nfs/dbraw/zinc/61/33/53/573613353.db2.gz NAPAUJLPNDZSCF-YUMQZZPRSA-N 0 0 172.224 0.910 10 0 ACAERN CCCCn1ccc(N)nc1=O 75555387 573613354 /nfs/dbraw/zinc/61/33/54/573613354.db2.gz BETPJXFOHAFNQJ-UHFFFAOYSA-N 0 0 167.212 0.626 10 0 ACAERN C[C@H]1CC(=O)C(C)(C)C(=O)O1 238449213 573613364 /nfs/dbraw/zinc/61/33/64/573613364.db2.gz QBXSXMMQMJGBQO-YFKPBYRVSA-N 0 0 156.181 0.917 10 0 ACAERN Cc1cc(=O)c(O)c(C=O)n1C 238449130 573613367 /nfs/dbraw/zinc/61/33/67/573613367.db2.gz FATBCDQHKUKVKZ-UHFFFAOYSA-N 0 0 167.164 0.212 10 0 ACAERN C[C@@H]1OCC[C@@H]1c1nnc(CN)s1 86762456 573613368 /nfs/dbraw/zinc/61/33/68/573613368.db2.gz ZQVQBMADLFLIAV-WDSKDSINSA-N 0 0 199.279 0.889 10 0 ACAERN O=c1cc(OC[C@@H]2CCCO2)nc[nH]1 236412065 573613390 /nfs/dbraw/zinc/61/33/90/573613390.db2.gz CJJABQMYTBRXKX-ZETCQYMHSA-N 0 0 196.206 0.328 10 0 ACAERN C/C=C\[C@@H](C(=O)OC)[C@H](C)O 393542033 573613403 /nfs/dbraw/zinc/61/34/03/573613403.db2.gz ZRVQDJUUFIIKBL-SXGPTOSISA-N 0 0 158.197 0.733 10 0 ACAERN O=c1cc(OC[C@@H]2CCOC2)cn[nH]1 236412076 573613408 /nfs/dbraw/zinc/61/34/08/573613408.db2.gz WCFJGOMQTSSGPH-SSDOTTSWSA-N 0 0 196.206 0.185 10 0 ACAERN CC[C@H](O)CNc1ccn(C)n1 86780515 573613419 /nfs/dbraw/zinc/61/34/19/573613419.db2.gz BSQAOGGRWOKGNN-ZETCQYMHSA-N 0 0 169.228 0.603 10 0 ACAERN Cn1cc(NCCn2cccn2)cn1 86779738 573613422 /nfs/dbraw/zinc/61/34/22/573613422.db2.gz OXBIDQDXEADADA-UHFFFAOYSA-N 0 0 191.238 0.729 10 0 ACAERN Cn1cc(N[C@H]2CCC[C@H]2O)cn1 86779172 573613428 /nfs/dbraw/zinc/61/34/28/573613428.db2.gz HYAIJHBDDOCXTN-DTWKUNHWSA-N 0 0 181.239 0.745 10 0 ACAERN CC[C@H](CO)N1CCCOC1=O 96378952 573613437 /nfs/dbraw/zinc/61/34/37/573613437.db2.gz GEZCLDICAOCCMF-SSDOTTSWSA-N 0 0 173.212 0.600 10 0 ACAERN Cn1cc(N[C@@H]2CCC[C@H]2O)cn1 86779169 573613451 /nfs/dbraw/zinc/61/34/51/573613451.db2.gz HYAIJHBDDOCXTN-RKDXNWHRSA-N 0 0 181.239 0.745 10 0 ACAERN CC(C)NC(=O)CNc1cnn(C)c1 86779443 573613455 /nfs/dbraw/zinc/61/34/55/573613455.db2.gz URTZLUDEPOFQRI-UHFFFAOYSA-N 0 0 196.254 0.357 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](C2CC2)C1 107457348 573613485 /nfs/dbraw/zinc/61/34/85/573613485.db2.gz ZRGQDUQPOTTXHC-JGVFFNPUSA-N 0 0 169.224 0.707 10 0 ACAERN CC[C@H]([NH2+]C)[C@@H](C)C(=O)[O-] 259616387 573613490 /nfs/dbraw/zinc/61/34/90/573613490.db2.gz YQVQHMSHDQICTI-RITPCOANSA-N 0 0 145.202 0.705 10 0 ACAERN CN(C)c1ccc([C@@H]([NH3+])CC(=O)[O-])o1 308406572 573613498 /nfs/dbraw/zinc/61/34/98/573613498.db2.gz RNFBLEYNJBQGCM-LURJTMIESA-N 0 0 198.222 0.820 10 0 ACAERN CCn1ccnc1[C@@H](N)c1nc[nH]n1 83746288 573613509 /nfs/dbraw/zinc/61/35/09/573613509.db2.gz JAUZUQCYBVSIQN-LURJTMIESA-N 0 0 192.226 0.069 10 0 ACAERN Cn1cc(Nc2ncc(N)cn2)cn1 86778581 573613511 /nfs/dbraw/zinc/61/35/11/573613511.db2.gz LZFPKNPUYYGDQB-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN NC(=O)COC(=O)[C@@H]1CC[C@H](F)C1 308406088 573613543 /nfs/dbraw/zinc/61/35/43/573613543.db2.gz LVWAEYHMYNGYQN-RITPCOANSA-N 0 0 189.186 0.153 10 0 ACAERN C[C@@H]1CN2CCSC2=N[C@@H]1O 238449988 573613930 /nfs/dbraw/zinc/61/39/30/573613930.db2.gz OEIOILLFHZOZDH-PHDIDXHHSA-N 0 0 172.253 0.359 10 0 ACAERN C[C@H]1OCC[C@H]1c1nnc(CN)o1 86761258 573613937 /nfs/dbraw/zinc/61/39/37/573613937.db2.gz XYHDFTKSOUQCFZ-PHDIDXHHSA-N 0 0 183.211 0.421 10 0 ACAERN CC[C@H](C)NC(=O)C(=O)OC 96373315 573613945 /nfs/dbraw/zinc/61/39/45/573613945.db2.gz ROCXQLCUTWSLLV-YFKPBYRVSA-N 0 0 159.185 0.074 10 0 ACAERN C[C@](O)(C[NH2+][C@@H]1CC=CCC1)C(=O)[O-] 130609651 573613951 /nfs/dbraw/zinc/61/39/51/573613951.db2.gz BUGHBQOKTSPQGR-SCZZXKLOSA-N 0 0 199.250 0.520 10 0 ACAERN C[C@H]1C[C@@H](C)CN(CCCO)C1=O 238449155 573613965 /nfs/dbraw/zinc/61/39/65/573613965.db2.gz VLQCIAOTYJFGTJ-BDAKNGLRSA-N 0 0 185.267 0.873 10 0 ACAERN Nc1n[nH]cc1[C@H](O)c1ccoc1 83747544 573613970 /nfs/dbraw/zinc/61/39/70/573613970.db2.gz VJJMNVIWGFBNRH-SSDOTTSWSA-N 0 0 179.179 0.667 10 0 ACAERN C[C@H]1OCC[C@H]1c1nnc(CN)s1 86762451 573613975 /nfs/dbraw/zinc/61/39/75/573613975.db2.gz ZQVQBMADLFLIAV-PHDIDXHHSA-N 0 0 199.279 0.889 10 0 ACAERN C[C@@H]1C[NH2+][C@@H](C)[C@H](C(=O)[O-])C1 107455867 573614516 /nfs/dbraw/zinc/61/45/16/573614516.db2.gz NOBNXSLDANFNKN-LYFYHCNISA-N 0 0 157.213 0.705 10 0 ACAERN Cc1cc(=O)cc(C)c(=N)oc1=N 238449449 573614521 /nfs/dbraw/zinc/61/45/21/573614521.db2.gz HLAAFLNXHOMDBC-UHFFFAOYSA-N 0 0 178.191 0.216 10 0 ACAERN O=c1cc(OC2CCOCC2)cn[nH]1 236411909 573614534 /nfs/dbraw/zinc/61/45/34/573614534.db2.gz IBGBZIPQGJVDAP-UHFFFAOYSA-N 0 0 196.206 0.328 10 0 ACAERN CC[C@@H](O)c1c[nH]nc1N 83747358 573614555 /nfs/dbraw/zinc/61/45/55/573614555.db2.gz MKOJHIPAMNHFDS-RXMQYKEDSA-N 0 0 141.174 0.435 10 0 ACAERN N[C@H](c1cncc(F)c1)c1nc[nH]n1 83746386 573614565 /nfs/dbraw/zinc/61/45/65/573614565.db2.gz CDVONTXJKIMORF-SSDOTTSWSA-N 0 0 193.185 0.387 10 0 ACAERN Cn1ccc(N2CCC(=O)C2)n1 86780836 573614585 /nfs/dbraw/zinc/61/45/85/573614585.db2.gz BETJODJXMQCJJQ-UHFFFAOYSA-N 0 0 165.196 0.199 10 0 ACAERN Nc1n[nH]cc1[C@H](O)C1CCOCC1 83747399 573614590 /nfs/dbraw/zinc/61/45/90/573614590.db2.gz LJPNHUFMPXUYMX-MRVPVSSYSA-N 0 0 197.238 0.452 10 0 ACAERN C[C@](O)(C[NH2+]CCC1CC1)C(=O)[O-] 130607060 573614626 /nfs/dbraw/zinc/61/46/26/573614626.db2.gz ITKRFZVJTCCURJ-VIFPVBQESA-N 0 0 187.239 0.212 10 0 ACAERN C[Si](C)(C)[C@H]1CNC(=O)O1 238449778 573614645 /nfs/dbraw/zinc/61/46/45/573614645.db2.gz IZMKNPVNNBFPCC-YFKPBYRVSA-N 0 0 159.261 0.972 10 0 ACAERN CCn1cc([C@H](N)c2nc[nH]n2)cn1 83746239 573614659 /nfs/dbraw/zinc/61/46/59/573614659.db2.gz VXGSUDSUOFPQHD-ZETCQYMHSA-N 0 0 192.226 0.069 10 0 ACAERN C[C@H](Nc1cnn(C)c1)C(=O)N(C)C 86779903 573613991 /nfs/dbraw/zinc/61/39/91/573613991.db2.gz VPSRPNWAUJGISK-ZETCQYMHSA-N 0 0 196.254 0.309 10 0 ACAERN O=C(Cc1ccccc1)C[C@@H](O)CO 308406539 573613995 /nfs/dbraw/zinc/61/39/95/573613995.db2.gz QOQXXZSBQRDJQL-LLVKDONJSA-N 0 0 194.230 0.542 10 0 ACAERN C[Si](C)(C)[C@H]1C[C@@H](N)C(=O)O1 238449803 573613997 /nfs/dbraw/zinc/61/39/97/573613997.db2.gz KDMJYEVKUWQVGN-RITPCOANSA-N 0 0 173.288 0.507 10 0 ACAERN O=C1CN=C(C[C@H]2CCCCO2)N1 236404907 573614009 /nfs/dbraw/zinc/61/40/09/573614009.db2.gz UIFJCGNPGBYGKR-SSDOTTSWSA-N 0 0 182.223 0.474 10 0 ACAERN C[C@@H]1C[C@H](C(=O)[O-])[C@@H](C)[NH2+]1 238448744 573614013 /nfs/dbraw/zinc/61/40/13/573614013.db2.gz GRQXIULZFCBQKO-PBXRRBTRSA-N 0 0 143.186 0.458 10 0 ACAERN C[C@H]1OCC[C@@H]1C1(O)CC1 86761435 573614021 /nfs/dbraw/zinc/61/40/21/573614021.db2.gz NWJXKVMFMCCXHW-RQJHMYQMSA-N 0 0 142.198 0.936 10 0 ACAERN Cn1ncc(C(=O)CC2CC2)c1N 83746940 573614022 /nfs/dbraw/zinc/61/40/22/573614022.db2.gz WUPZXAREHIIXIQ-UHFFFAOYSA-N 0 0 179.223 0.985 10 0 ACAERN O=C(CCCO)n1cccc1 224418825 573614026 /nfs/dbraw/zinc/61/40/26/573614026.db2.gz FDQFTHCAJXDYFQ-UHFFFAOYSA-N 0 0 153.181 0.901 10 0 ACAERN NC(=O)COC(=O)[C@H]1CC[C@@H](F)C1 308406086 573614037 /nfs/dbraw/zinc/61/40/37/573614037.db2.gz LVWAEYHMYNGYQN-NTSWFWBYSA-N 0 0 189.186 0.153 10 0 ACAERN Nc1nc([C@@H]2COCCO2)cs1 96378827 573614050 /nfs/dbraw/zinc/61/40/50/573614050.db2.gz DVMHNENDBVCNQQ-LURJTMIESA-N 0 0 186.236 0.813 10 0 ACAERN C[C@H](N)c1nnc([C@H]2CCC(=O)N2)o1 238449967 573614079 /nfs/dbraw/zinc/61/40/79/573614079.db2.gz WVHCVPBPETYHQC-CRCLSJGQSA-N 0 0 196.210 0.040 10 0 ACAERN C[C@H]1OCC[C@@H]1c1nnc(CN)o1 86761262 573614080 /nfs/dbraw/zinc/61/40/80/573614080.db2.gz XYHDFTKSOUQCFZ-RITPCOANSA-N 0 0 183.211 0.421 10 0 ACAERN CC[C@@H](CO)N1CCCNC1=O 96378949 573614090 /nfs/dbraw/zinc/61/40/90/573614090.db2.gz KDDHPBXRWKZFKB-ZETCQYMHSA-N 0 0 172.228 0.173 10 0 ACAERN C[C@@H](O)c1cnc(CCO)s1 258070442 573614110 /nfs/dbraw/zinc/61/41/10/573614110.db2.gz LYIWHYDIYNTYCK-RXMQYKEDSA-N 0 0 173.237 0.731 10 0 ACAERN CN(C)c1cc(N)n(C)c1C=O 75560230 573614160 /nfs/dbraw/zinc/61/41/60/573614160.db2.gz OTFCTFHCPQPLLV-UHFFFAOYSA-N 0 0 167.212 0.486 10 0 ACAERN O=C1C[C@@H]2CSC[C@H](C1)C2O 259530752 573614199 /nfs/dbraw/zinc/61/41/99/573614199.db2.gz BCOARBDEFIBPSB-OFWQXNEASA-N 0 0 172.249 0.689 10 0 ACAERN CCN1Cc2c(N)nn(C)c2C1 107456960 573614205 /nfs/dbraw/zinc/61/42/05/573614205.db2.gz SZXZCYPTRDNYGL-UHFFFAOYSA-N 0 0 166.228 0.338 10 0 ACAERN C[C@H]1C=C[C@H](CCO)CO1 211954914 573614220 /nfs/dbraw/zinc/61/42/20/573614220.db2.gz HEYYVKDIZRCCLT-JGVFFNPUSA-N 0 0 142.198 0.960 10 0 ACAERN CC(=O)c1cc(N)n(C)c1N(C)C 75557562 573614226 /nfs/dbraw/zinc/61/42/26/573614226.db2.gz VYFXTUXJMQYDIS-UHFFFAOYSA-N 0 0 181.239 0.876 10 0 ACAERN COC[C@@H](C)Nc1cncc(N)n1 86778129 573614253 /nfs/dbraw/zinc/61/42/53/573614253.db2.gz MQZPTSOOGCYBGK-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN CC(C)(CO)N1CCCCC1=O 96378964 573614258 /nfs/dbraw/zinc/61/42/58/573614258.db2.gz BHZXFIWHDUYOFE-UHFFFAOYSA-N 0 0 171.240 0.770 10 0 ACAERN CNCc1nnc([C@H]2CCO[C@H]2C)o1 86761296 573614323 /nfs/dbraw/zinc/61/43/23/573614323.db2.gz NOWUGGYAXJSJAH-BQBZGAKWSA-N 0 0 197.238 0.681 10 0 ACAERN CCN1Cc2[nH]nc(N)c2C1 107455332 573614325 /nfs/dbraw/zinc/61/43/25/573614325.db2.gz JGNBWSCXYUPFOR-UHFFFAOYSA-N 0 0 152.201 0.327 10 0 ACAERN CC(C)CN1CCNC1=O 96373529 573614344 /nfs/dbraw/zinc/61/43/44/573614344.db2.gz SCUNLHZXPOZZJQ-UHFFFAOYSA-N 0 0 142.202 0.668 10 0 ACAERN Nc1ncc(CSCCO)s1 86767174 573614371 /nfs/dbraw/zinc/61/43/71/573614371.db2.gz YILUVIBOFUUULH-UHFFFAOYSA-N 0 0 190.293 0.951 10 0 ACAERN C[C@@H]1OCC[C@@H]1C1(O)CC1 86761437 573614401 /nfs/dbraw/zinc/61/44/01/573614401.db2.gz NWJXKVMFMCCXHW-BQBZGAKWSA-N 0 0 142.198 0.936 10 0 ACAERN CCOCCN1CCNC1=O 96373525 573614407 /nfs/dbraw/zinc/61/44/07/573614407.db2.gz RADMWBUOKGJXNE-UHFFFAOYSA-N 0 0 158.201 0.048 10 0 ACAERN C[C@@](O)(C[NH2+][C@H]1CC=CCC1)C(=O)[O-] 130608986 573614426 /nfs/dbraw/zinc/61/44/26/573614426.db2.gz BUGHBQOKTSPQGR-WCBMZHEXSA-N 0 0 199.250 0.520 10 0 ACAERN CC[C@@H](CO)N1CCCCC1=O 96378945 573614430 /nfs/dbraw/zinc/61/44/30/573614430.db2.gz ZWDAOQXLCMGJCR-QMMMGPOBSA-N 0 0 171.240 0.770 10 0 ACAERN O=c1cc(OCC2CC2)nc[nH]1 236411940 573614439 /nfs/dbraw/zinc/61/44/39/573614439.db2.gz LELQLHMUWXUMBG-UHFFFAOYSA-N 0 0 166.180 0.559 10 0 ACAERN C[C@@H]1OCC[C@H]1C1(O)CC1 86761434 573614446 /nfs/dbraw/zinc/61/44/46/573614446.db2.gz NWJXKVMFMCCXHW-NKWVEPMBSA-N 0 0 142.198 0.936 10 0 ACAERN Cn1ccc(NC2COC2)n1 86780086 573614455 /nfs/dbraw/zinc/61/44/55/573614455.db2.gz DTIGECINYBSEBR-UHFFFAOYSA-N 0 0 153.185 0.231 10 0 ACAERN CNCc1nnc([C@@H]2CCO[C@H]2C)o1 86761291 573614470 /nfs/dbraw/zinc/61/44/70/573614470.db2.gz NOWUGGYAXJSJAH-NKWVEPMBSA-N 0 0 197.238 0.681 10 0 ACAERN CN(C)Cc1cncc(C=O)c1 107456688 573614478 /nfs/dbraw/zinc/61/44/78/573614478.db2.gz YILPZJZPZOYLAM-UHFFFAOYSA-N 0 0 164.208 0.956 10 0 ACAERN Nc1cc([C@H]2CCCO2)nnc1N 259530054 573614488 /nfs/dbraw/zinc/61/44/88/573614488.db2.gz UEFXJQJKZZPNJZ-SSDOTTSWSA-N 0 0 180.211 0.493 10 0 ACAERN Nc1n[nH]cc1C(=O)CC1CC1 83747022 573614492 /nfs/dbraw/zinc/61/44/92/573614492.db2.gz LANBDFKCQDAYHL-UHFFFAOYSA-N 0 0 165.196 0.975 10 0 ACAERN C[Si](C)(C)[C@]1(CO)CO1 238451241 573615679 /nfs/dbraw/zinc/61/56/79/573615679.db2.gz JTSDMACAQIMVIS-ZCFIWIBFSA-N 0 0 146.262 0.625 10 0 ACAERN N[C@H](c1cccc(F)c1)c1nc[nH]n1 83746169 573615682 /nfs/dbraw/zinc/61/56/82/573615682.db2.gz XZWWOBQANFXTGL-MRVPVSSYSA-N 0 0 192.197 0.992 10 0 ACAERN CCCC(=O)c1c[nH]nc1N 83747081 573616288 /nfs/dbraw/zinc/61/62/88/573616288.db2.gz OWQQARZBZWJYSH-UHFFFAOYSA-N 0 0 153.185 0.975 10 0 ACAERN Cn1ncc(C(=O)[C@H]2CCOC2)c1N 83746948 573616320 /nfs/dbraw/zinc/61/63/20/573616320.db2.gz QPKPLNQTSGWYBP-LURJTMIESA-N 0 0 195.222 0.222 10 0 ACAERN Cc1cc(=O)n(CC(C)(C)C)c(=O)[nH]1 238450810 573616322 /nfs/dbraw/zinc/61/63/22/573616322.db2.gz KJDOUQUKMIUSRG-UHFFFAOYSA-N 0 0 196.250 0.891 10 0 ACAERN ONCc1cc(O)cc2c1OCO2 258070235 573616327 /nfs/dbraw/zinc/61/63/27/573616327.db2.gz MEYRTRUMVWVVND-UHFFFAOYSA-N 0 0 183.163 0.600 10 0 ACAERN O=C1CN=C(Cc2cccnc2)N1 236404927 573616341 /nfs/dbraw/zinc/61/63/41/573616341.db2.gz GFZAEHKHTZVBCU-UHFFFAOYSA-N 0 0 175.191 0.152 10 0 ACAERN CCO[C@H](C)CNC(=O)[C@H]1CCO1 308410166 573616345 /nfs/dbraw/zinc/61/63/45/573616345.db2.gz LFXZVPDQBTXKIF-HTQZYQBOSA-N 0 0 187.239 0.317 10 0 ACAERN O=c1cc(Cc2cccnc2)nc[nH]1 236411007 573616385 /nfs/dbraw/zinc/61/63/85/573616385.db2.gz UJBXHAVRBLEVPM-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN COCCCC[C@@H](NN)c1cn[nH]c1 308643439 573616394 /nfs/dbraw/zinc/61/63/94/573616394.db2.gz FKOFREJHEDYIEZ-SECBINFHSA-N 0 0 198.270 0.731 10 0 ACAERN O=Cc1nnn(-c2ccccc2)n1 75564173 573616414 /nfs/dbraw/zinc/61/64/14/573616414.db2.gz LNVWIOZEQVFOPE-UHFFFAOYSA-N 0 0 174.163 0.475 10 0 ACAERN C[C@@H]1CN2CCSC2=N[C@H]1O 238450007 573616417 /nfs/dbraw/zinc/61/64/17/573616417.db2.gz OEIOILLFHZOZDH-RITPCOANSA-N 0 0 172.253 0.359 10 0 ACAERN O=c1cc(Oc2cccnc2)cn[nH]1 236412174 573616453 /nfs/dbraw/zinc/61/64/53/573616453.db2.gz XQJXIROPRBXRSU-UHFFFAOYSA-N 0 0 189.174 0.957 10 0 ACAERN CC[C@H](CO)N1CCCNC1=O 96378950 573616460 /nfs/dbraw/zinc/61/64/60/573616460.db2.gz KDDHPBXRWKZFKB-SSDOTTSWSA-N 0 0 172.228 0.173 10 0 ACAERN O=c1cc(Cc2cccnc2)cn[nH]1 236410996 573615729 /nfs/dbraw/zinc/61/57/29/573615729.db2.gz ZWHTZFXRCAHASH-UHFFFAOYSA-N 0 0 187.202 0.756 10 0 ACAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H]2CCC[C@@H]21 107457307 573615771 /nfs/dbraw/zinc/61/57/71/573615771.db2.gz DXGZMZACROYXFC-CSMHCCOUSA-N 0 0 169.224 0.801 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCO1 308408098 573615773 /nfs/dbraw/zinc/61/57/73/573615773.db2.gz KRCKLDFYUHYCCA-BIIVOSGPSA-N 0 0 185.223 0.069 10 0 ACAERN Nc1n[nH]cc1C(=O)c1cnccn1 83747119 573615774 /nfs/dbraw/zinc/61/57/74/573615774.db2.gz SYGIMKXQNCFMEK-UHFFFAOYSA-N 0 0 189.178 0.013 10 0 ACAERN O=C1CN=C(C2CCCC2)N1 236404825 573615778 /nfs/dbraw/zinc/61/57/78/573615778.db2.gz DQBLJQKLOHFRTE-UHFFFAOYSA-N 0 0 152.197 0.705 10 0 ACAERN Nc1ncc(Cn2ccnc2)s1 86766433 573615852 /nfs/dbraw/zinc/61/58/52/573615852.db2.gz SLOFXVXJLXYVPQ-UHFFFAOYSA-N 0 0 180.236 0.970 10 0 ACAERN CC(=O)C[C@@H](C)N1CCCNC(=O)C1 83747936 573615864 /nfs/dbraw/zinc/61/58/64/573615864.db2.gz RDFRPYYENHCTRR-MRVPVSSYSA-N 0 0 198.266 0.176 10 0 ACAERN O=C1NCCCN1CC[C@H]1CCOC1 236407085 573615916 /nfs/dbraw/zinc/61/59/16/573615916.db2.gz SDWHGUHUKCESSP-VIFPVBQESA-N 0 0 198.266 0.828 10 0 ACAERN CCn1nccc1[C@@H](N)c1nc[nH]n1 83746221 573615925 /nfs/dbraw/zinc/61/59/25/573615925.db2.gz YTKCACURTSMLAI-SSDOTTSWSA-N 0 0 192.226 0.069 10 0 ACAERN C[C@H](O)C[C@H](O)[C@@H]1CCCC[C@@H]1O 238450226 573615930 /nfs/dbraw/zinc/61/59/30/573615930.db2.gz KHCUHMURXKDSCT-JXUBOQSCSA-N 0 0 188.267 0.669 10 0 ACAERN OC[C@H]1Cc2c(O)cccc2N1 107456809 573615940 /nfs/dbraw/zinc/61/59/40/573615940.db2.gz XPJHVOVAOUWFFQ-ZCFIWIBFSA-N 0 0 165.192 0.721 10 0 ACAERN Cc1cc2c(N)ncnc2[nH]c1=O 75566228 573615960 /nfs/dbraw/zinc/61/59/60/573615960.db2.gz LIEBQDLZQRTDGM-UHFFFAOYSA-N 0 0 176.179 0.209 10 0 ACAERN CCn1nccc1[C@H](N)c1nc[nH]n1 83746220 573615975 /nfs/dbraw/zinc/61/59/75/573615975.db2.gz YTKCACURTSMLAI-ZETCQYMHSA-N 0 0 192.226 0.069 10 0 ACAERN CC(=O)CCc1nnns1 259530527 573615977 /nfs/dbraw/zinc/61/59/77/573615977.db2.gz SEUQYZYXBIYBRS-UHFFFAOYSA-N 0 0 157.198 0.455 10 0 ACAERN CC(=O)C[C@H](O)[C@@H]1C[C@@H]1C 238451084 573615993 /nfs/dbraw/zinc/61/59/93/573615993.db2.gz BTFXNBVURZBSJQ-ARDNSNSESA-N 0 0 142.198 0.982 10 0 ACAERN COC[S@](=O)c1ccncc1N 83749434 573616018 /nfs/dbraw/zinc/61/60/18/573616018.db2.gz YRFJGSLNXAWECK-GFCCVEGCSA-N 0 0 186.236 0.375 10 0 ACAERN C[C@H]1C(=O)CCc2c(N)n[nH]c21 107456842 573616030 /nfs/dbraw/zinc/61/60/30/573616030.db2.gz QTGRJGBFQYHEGV-BYPYZUCNSA-N 0 0 165.196 0.611 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)CC1CC1 83747563 573616046 /nfs/dbraw/zinc/61/60/46/573616046.db2.gz AKXRJBVTDMXRKI-ZETCQYMHSA-N 0 0 167.212 0.825 10 0 ACAERN c1nc2n(n1)C[C@@H](C1CC1)CN2 107456707 573616058 /nfs/dbraw/zinc/61/60/58/573616058.db2.gz JMXDUUSOXRNAEH-ZETCQYMHSA-N 0 0 164.212 0.730 10 0 ACAERN CC[C@H]1CSC[C@H](C(=O)[O-])[NH2+]1 75565617 573616070 /nfs/dbraw/zinc/61/60/70/573616070.db2.gz YPFLRYPPTFHUKX-NTSWFWBYSA-N 0 0 175.253 0.555 10 0 ACAERN CC(=O)[C@H]1CCCCS1(=O)=O 96378920 573616075 /nfs/dbraw/zinc/61/60/75/573616075.db2.gz SECSAYHFAOSNKG-SSDOTTSWSA-N 0 0 176.237 0.543 10 0 ACAERN CO[C@H](CC(=O)[O-])C1CC[NH2+]CC1 259530151 573616095 /nfs/dbraw/zinc/61/60/95/573616095.db2.gz AZLIEMCGIYEHFW-MRVPVSSYSA-N 0 0 187.239 0.476 10 0 ACAERN CN[C@@H](c1nc[nH]n1)c1ccco1 83746458 573616106 /nfs/dbraw/zinc/61/61/06/573616106.db2.gz VFTFQBOVDDTXLQ-SSDOTTSWSA-N 0 0 178.195 0.707 10 0 ACAERN CC/C=C/C(=O)OCCOCCO 308407346 573616121 /nfs/dbraw/zinc/61/61/21/573616121.db2.gz KEAZDKIIOUYDCR-ONEGZZNKSA-N 0 0 188.223 0.505 10 0 ACAERN Nc1n[nH]cc1[C@@H](O)c1ccoc1 83747543 573616123 /nfs/dbraw/zinc/61/61/23/573616123.db2.gz VJJMNVIWGFBNRH-ZETCQYMHSA-N 0 0 179.179 0.667 10 0 ACAERN O=C1NCCCN1Cc1ccncn1 236407205 573616152 /nfs/dbraw/zinc/61/61/52/573616152.db2.gz VBOWDNUOFQPOHD-UHFFFAOYSA-N 0 0 192.222 0.392 10 0 ACAERN N[C@H](c1ccoc1)c1nc[nH]n1 83746362 573616158 /nfs/dbraw/zinc/61/61/58/573616158.db2.gz VMVHLXMMWHSJQT-ZCFIWIBFSA-N 0 0 164.168 0.446 10 0 ACAERN C[C@@]12CC[C@H]1COC(=O)N2 238450575 573616166 /nfs/dbraw/zinc/61/61/66/573616166.db2.gz VUEPCXMXEVDYNL-CAHLUQPWSA-N 0 0 141.170 0.895 10 0 ACAERN CCCN1Cc2noc(N)c2C1 107457098 573616181 /nfs/dbraw/zinc/61/61/81/573616181.db2.gz RDDIAKFWAFXJMZ-UHFFFAOYSA-N 0 0 167.212 0.982 10 0 ACAERN Cn1ncc([C@@H](O)[C@H]2CCOC2)c1N 83747206 573616201 /nfs/dbraw/zinc/61/62/01/573616201.db2.gz SOYXWFHWFSUECV-XPUUQOCRSA-N 0 0 197.238 0.072 10 0 ACAERN Nc1nc([C@H]2COCCO2)cs1 96378828 573616215 /nfs/dbraw/zinc/61/62/15/573616215.db2.gz DVMHNENDBVCNQQ-ZCFIWIBFSA-N 0 0 186.236 0.813 10 0 ACAERN COC(=O)C(=O)NC(C)(C)C 96373593 573616222 /nfs/dbraw/zinc/61/62/22/573616222.db2.gz XTHMQUQHJUERBR-UHFFFAOYSA-N 0 0 159.185 0.074 10 0 ACAERN C[C@@H](O)CN1CCCOC1=O 96378976 573616229 /nfs/dbraw/zinc/61/62/29/573616229.db2.gz HRHJKHHJPYQVCR-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN C[C@H]1CN(CC2CCC2)C(=O)NC1=O 86785404 573616559 /nfs/dbraw/zinc/61/65/59/573616559.db2.gz LNLSXPVQMXHDLU-ZETCQYMHSA-N 0 0 196.250 0.974 10 0 ACAERN C[C@H]1CN(C(C)(C)C)C(=O)NC1=O 86784765 573617291 /nfs/dbraw/zinc/61/72/91/573617291.db2.gz YHNPKOZHNOBGTB-LURJTMIESA-N 0 0 184.239 0.973 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](C2CC2)C1 107457344 573617328 /nfs/dbraw/zinc/61/73/28/573617328.db2.gz ZRGQDUQPOTTXHC-YUMQZZPRSA-N 0 0 169.224 0.707 10 0 ACAERN C[C@@H]1[C@H]2NC(=S)NC(=O)[C@@H]2C1(C)C 238450475 573617346 /nfs/dbraw/zinc/61/73/46/573617346.db2.gz ANPMDIXPUDNZCX-HSUXUTPPSA-N 0 0 198.291 0.651 10 0 ACAERN O=C1CN=C(Cc2cccs2)N1 236404932 573617352 /nfs/dbraw/zinc/61/73/52/573617352.db2.gz XUTJWMBAHAATGR-UHFFFAOYSA-N 0 0 180.232 0.819 10 0 ACAERN C[C@@H](CC1CC1)N1CC(=O)NC1=O 86786268 573617371 /nfs/dbraw/zinc/61/73/71/573617371.db2.gz XCDCOLPAPZCYBK-LURJTMIESA-N 0 0 182.223 0.727 10 0 ACAERN CC(C)(CO)N1CCOC1=O 96378969 573616564 /nfs/dbraw/zinc/61/65/64/573616564.db2.gz NGSGIUQQJODNSQ-UHFFFAOYSA-N 0 0 159.185 0.210 10 0 ACAERN CN[C@H](c1ccoc1)c1nc[nH]n1 83746635 573616572 /nfs/dbraw/zinc/61/65/72/573616572.db2.gz IEGOZGMMTCZKCB-SSDOTTSWSA-N 0 0 178.195 0.707 10 0 ACAERN C[C@@H](CO)N1CCCCC1=O 96378979 573616575 /nfs/dbraw/zinc/61/65/75/573616575.db2.gz UXADIEOZMYHMRS-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN CC[C@H](CO)N1CCCCC1=O 96378946 573616592 /nfs/dbraw/zinc/61/65/92/573616592.db2.gz ZWDAOQXLCMGJCR-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN Cc1cc(=O)ccn1CCO 238450379 573616594 /nfs/dbraw/zinc/61/65/94/573616594.db2.gz VTYNNNREZCHEHW-UHFFFAOYSA-N 0 0 153.181 0.149 10 0 ACAERN Cn1ncc([C@H](O)C2CC2)c1N 83747185 573616614 /nfs/dbraw/zinc/61/66/14/573616614.db2.gz OZTIWQNDHMLDNH-SSDOTTSWSA-N 0 0 167.212 0.446 10 0 ACAERN O=C1CCN(Cc2ccncn2)CC1 236406527 573616630 /nfs/dbraw/zinc/61/66/30/573616630.db2.gz JYTZOHBAEYWELG-UHFFFAOYSA-N 0 0 191.234 0.642 10 0 ACAERN CC[C@@H](C)N1C[C@@H](C)C(=O)NC1=O 86784969 573617388 /nfs/dbraw/zinc/61/73/88/573617388.db2.gz KSFQREFKAJWQDE-RNFRBKRXSA-N 0 0 184.239 0.973 10 0 ACAERN NC(=O)CCCCC(=O)OC1CC1 308407586 573617389 /nfs/dbraw/zinc/61/73/89/573617389.db2.gz MSSLGSDQCHOEHQ-UHFFFAOYSA-N 0 0 185.223 0.738 10 0 ACAERN COC(=O)CC(=O)Nc1cc[nH]c1 258822553 573617390 /nfs/dbraw/zinc/61/73/90/573617390.db2.gz BNFOWXCPBONYGU-UHFFFAOYSA-N 0 0 182.179 0.516 10 0 ACAERN Cc1ncccc1N1CC(=O)NC1=O 86788031 573616694 /nfs/dbraw/zinc/61/66/94/573616694.db2.gz NJQZKRUHBFNNDO-UHFFFAOYSA-N 0 0 191.190 0.446 10 0 ACAERN Cc1ccc([C@@H](N)c2nc[nH]n2)cn1 83746278 573616736 /nfs/dbraw/zinc/61/67/36/573616736.db2.gz BXUHDRDUDSPBJY-MRVPVSSYSA-N 0 0 189.222 0.556 10 0 ACAERN O=C1CCOC[C@@H]1Cc1ncccn1 236413020 573616746 /nfs/dbraw/zinc/61/67/46/573616746.db2.gz MLBWBHRTCFUXHD-QMMMGPOBSA-N 0 0 192.218 0.625 10 0 ACAERN C[C@H]([C@@H]1CCCO1)N1CC(=O)NC1=O 86785631 573616749 /nfs/dbraw/zinc/61/67/49/573616749.db2.gz NVHFDGDDSYEDNA-RQJHMYQMSA-N 0 0 198.222 0.106 10 0 ACAERN COCOc1ccc(C)nc1N 83748400 573616772 /nfs/dbraw/zinc/61/67/72/573616772.db2.gz JNUOUKXBFGXHJF-UHFFFAOYSA-N 0 0 168.196 0.955 10 0 ACAERN O=C(NCC1CC1)c1c[nH]ccc1=O 236405660 573616793 /nfs/dbraw/zinc/61/67/93/573616793.db2.gz XAOBXFKAROBFPW-UHFFFAOYSA-N 0 0 192.218 0.515 10 0 ACAERN CO[C@@]1(CNC(C)=O)CCSC1 96364226 573616794 /nfs/dbraw/zinc/61/67/94/573616794.db2.gz WXQOUEBGTIJMSB-MRVPVSSYSA-N 0 0 189.280 0.645 10 0 ACAERN COC[S@@](=O)c1ncccc1N 83749429 573616816 /nfs/dbraw/zinc/61/68/16/573616816.db2.gz WTCSWBWWEDCNNM-LBPRGKRZSA-N 0 0 186.236 0.375 10 0 ACAERN CC[S@@](=O)[C@@H](C)CO 78773959 573616822 /nfs/dbraw/zinc/61/68/22/573616822.db2.gz CAMZLKYBZSWIDC-XNCJUZBTSA-N 0 0 136.216 0.136 10 0 ACAERN O=c1cc(OC[C@H]2CCOC2)cn[nH]1 236412114 573616823 /nfs/dbraw/zinc/61/68/23/573616823.db2.gz WCFJGOMQTSSGPH-ZETCQYMHSA-N 0 0 196.206 0.185 10 0 ACAERN O=C1CN=C(c2cncs2)N1 236405113 573616830 /nfs/dbraw/zinc/61/68/30/573616830.db2.gz NXCVVPAUZZSRMJ-UHFFFAOYSA-N 0 0 167.193 0.020 10 0 ACAERN Cc1cc(N)ccc(=O)c1O 238450051 573616854 /nfs/dbraw/zinc/61/68/54/573616854.db2.gz HUKKVTYAUSWSAQ-UHFFFAOYSA-N 0 0 151.165 0.643 10 0 ACAERN Cn1ncc(C(=O)c2ccco2)c1N 83746992 573616911 /nfs/dbraw/zinc/61/69/11/573616911.db2.gz NSUHPFYOFYGDQA-UHFFFAOYSA-N 0 0 191.190 0.826 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H](C2CC2)C1 107457346 573616915 /nfs/dbraw/zinc/61/69/15/573616915.db2.gz ZRGQDUQPOTTXHC-HTQZYQBOSA-N 0 0 169.224 0.707 10 0 ACAERN O=Cc1ccc2c(c1)NC(=O)C2=O 75565038 573616934 /nfs/dbraw/zinc/61/69/34/573616934.db2.gz VAWUEFSAMKXCBU-UHFFFAOYSA-N 0 0 175.143 0.634 10 0 ACAERN Cc1oc(=O)ccc1[C@@H](O)C[C@H](C)O 238450242 573616953 /nfs/dbraw/zinc/61/69/53/573616953.db2.gz KUEDDCNEUBPBTA-RCOVLWMOSA-N 0 0 198.218 0.753 10 0 ACAERN C[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])[C@@H]1C 107455818 573616957 /nfs/dbraw/zinc/61/69/57/573616957.db2.gz GQGZIPVWJIDWSA-FSDSQADBSA-N 0 0 157.213 0.563 10 0 ACAERN C[C@H](CO)N1CCCOC1=O 96378984 573616981 /nfs/dbraw/zinc/61/69/81/573616981.db2.gz AFSDZNAEDQMUTD-ZCFIWIBFSA-N 0 0 159.185 0.210 10 0 ACAERN CC(C)[C@H](O)c1c[nH]nc1N 83747385 573616985 /nfs/dbraw/zinc/61/69/85/573616985.db2.gz NCLRAVJCAIIULC-LURJTMIESA-N 0 0 155.201 0.681 10 0 ACAERN C[C@@H](CO)N1CCCOC1=O 96378983 573616990 /nfs/dbraw/zinc/61/69/90/573616990.db2.gz AFSDZNAEDQMUTD-LURJTMIESA-N 0 0 159.185 0.210 10 0 ACAERN O=Cc1c[nH]c(N2CCC(O)CC2)n1 75561378 573617002 /nfs/dbraw/zinc/61/70/02/573617002.db2.gz WAAQWVPWMZVOGP-UHFFFAOYSA-N 0 0 195.222 0.183 10 0 ACAERN C[C@@H]1C[NH2+]C[C@H](C(=O)[O-])[C@@H]1C 107455814 573617005 /nfs/dbraw/zinc/61/70/05/573617005.db2.gz GQGZIPVWJIDWSA-QYNIQEEDSA-N 0 0 157.213 0.563 10 0 ACAERN C[Si](C)(C)[C@H]1C[C@H](N)C(=O)O1 238450047 573617017 /nfs/dbraw/zinc/61/70/17/573617017.db2.gz KDMJYEVKUWQVGN-WDSKDSINSA-N 0 0 173.288 0.507 10 0 ACAERN O=C1CN=C([C@@H]2CCCCS2)N1 236404950 573617029 /nfs/dbraw/zinc/61/70/29/573617029.db2.gz FTOVCWPPSNAPKW-LURJTMIESA-N 0 0 184.264 0.800 10 0 ACAERN C[C@@H]([C@@H]1CCCO1)N1CC(=O)NC1=O 86785628 573617043 /nfs/dbraw/zinc/61/70/43/573617043.db2.gz NVHFDGDDSYEDNA-BQBZGAKWSA-N 0 0 198.222 0.106 10 0 ACAERN CC(C)(CO)N1CCCOC1=O 96378968 573617050 /nfs/dbraw/zinc/61/70/50/573617050.db2.gz QLYMSDPKOLLKTI-UHFFFAOYSA-N 0 0 173.212 0.600 10 0 ACAERN Nc1n[nH]cc1C(=O)[C@H]1CCOC1 83747036 573617051 /nfs/dbraw/zinc/61/70/51/573617051.db2.gz IUOKIKXBOGWDRU-YFKPBYRVSA-N 0 0 181.195 0.211 10 0 ACAERN C[C@@H]1CCC[C@H]1N1CC(=O)NC1=O 86786306 573617056 /nfs/dbraw/zinc/61/70/56/573617056.db2.gz ILSYORONTNXLJK-RNFRBKRXSA-N 0 0 182.223 0.727 10 0 ACAERN CCO[C@@H]1C[C@@H]1NC(=O)[C@H]1CCO1 308408103 573617064 /nfs/dbraw/zinc/61/70/64/573617064.db2.gz KRCKLDFYUHYCCA-XLPZGREQSA-N 0 0 185.223 0.069 10 0 ACAERN CN[C@@H](c1ccoc1)c1nc[nH]n1 83746634 573617089 /nfs/dbraw/zinc/61/70/89/573617089.db2.gz IEGOZGMMTCZKCB-ZETCQYMHSA-N 0 0 178.195 0.707 10 0 ACAERN O=C1CCN(CC[C@H]2CCOC2)C1 236406001 573617108 /nfs/dbraw/zinc/61/71/08/573617108.db2.gz XBVSHEZNIDTCES-VIFPVBQESA-N 0 0 183.251 0.688 10 0 ACAERN Nc1n[nH]cc1[C@H](O)c1ccco1 83747546 573617119 /nfs/dbraw/zinc/61/71/19/573617119.db2.gz JAVYSLPJUZSENU-ZETCQYMHSA-N 0 0 179.179 0.667 10 0 ACAERN N[C@@H](c1cccc(F)c1)c1nc[nH]n1 83746168 573617135 /nfs/dbraw/zinc/61/71/35/573617135.db2.gz XZWWOBQANFXTGL-QMMMGPOBSA-N 0 0 192.197 0.992 10 0 ACAERN CC(C)=CCN[C@H](C)c1nnnn1C 308643014 573617144 /nfs/dbraw/zinc/61/71/44/573617144.db2.gz FVSJEJCCJXOIKO-MRVPVSSYSA-N 0 0 195.270 0.827 10 0 ACAERN O=C1CN=C([C@H]2Cc3ccccc32)N1 236408986 573617149 /nfs/dbraw/zinc/61/71/49/573617149.db2.gz UADGUPHBICMZHH-VIFPVBQESA-N 0 0 186.214 0.855 10 0 ACAERN Cn1ccc(-n2cnnc2Cl)n1 86782279 573617151 /nfs/dbraw/zinc/61/71/51/573617151.db2.gz UXXCHEISGIJRED-UHFFFAOYSA-N 0 0 183.602 0.654 10 0 ACAERN C[C@]12CC[C@@]1(C)NC2=O 238451016 573617172 /nfs/dbraw/zinc/61/71/72/573617172.db2.gz YRHVORCTWYXLIN-RNFRBKRXSA-N 0 0 125.171 0.675 10 0 ACAERN Cc1ccncc1N1CC(=O)NC1=O 86786147 573617205 /nfs/dbraw/zinc/61/72/05/573617205.db2.gz BGDHSCOAXZCJOD-UHFFFAOYSA-N 0 0 191.190 0.446 10 0 ACAERN CC(C)C(=O)c1cnn(C)c1N 83746938 573617209 /nfs/dbraw/zinc/61/72/09/573617209.db2.gz DIIYZOJQKPZPPP-UHFFFAOYSA-N 0 0 167.212 0.841 10 0 ACAERN N[C@H](c1ccsc1)c1nc[nH]n1 83746300 573617235 /nfs/dbraw/zinc/61/72/35/573617235.db2.gz UXMFHNDGOIOQNA-ZCFIWIBFSA-N 0 0 180.236 0.914 10 0 ACAERN Cn1c(C=O)cnc1N1CCCC1 75561290 573617241 /nfs/dbraw/zinc/61/72/41/573617241.db2.gz SCRXPBSVLWODIC-UHFFFAOYSA-N 0 0 179.223 0.833 10 0 ACAERN O=C1CCC2(CC1)CO2 224402099 573617269 /nfs/dbraw/zinc/61/72/69/573617269.db2.gz QJCQWTOIVUFIHC-UHFFFAOYSA-N 0 0 126.155 0.899 10 0 ACAERN CCC(CC)N1CC(=O)NC1=O 86785060 573621494 /nfs/dbraw/zinc/62/14/94/573621494.db2.gz JBFLVXXHHKQYDN-UHFFFAOYSA-N 0 0 170.212 0.727 10 0 ACAERN COC(=O)[C@H]1CCC(F)(F)[C@H]1N 142876420 573621499 /nfs/dbraw/zinc/62/14/99/573621499.db2.gz JNQCXERDANLFKN-WHFBIAKZSA-N 0 0 179.166 0.532 10 0 ACAERN Cn1ccc(N2CN=NC2=S)n1 86781330 573621525 /nfs/dbraw/zinc/62/15/25/573621525.db2.gz AMFQDVMMYIIUHW-UHFFFAOYSA-N 0 0 181.224 0.290 10 0 ACAERN CCOC[C@@H](O)CNc1ccccn1 308658986 573621536 /nfs/dbraw/zinc/62/15/36/573621536.db2.gz OVLXGCKXFXTGHE-VIFPVBQESA-N 0 0 196.250 0.891 10 0 ACAERN C[C@@H]1CN([C@H]2CC2(C)C)C(=O)NC1=O 86786919 573621562 /nfs/dbraw/zinc/62/15/62/573621562.db2.gz CPKDMOLPZUUKKW-RQJHMYQMSA-N 0 0 196.250 0.973 10 0 ACAERN Nc1ncc(C2CCOCC2)cn1 107459406 573621609 /nfs/dbraw/zinc/62/16/09/573621609.db2.gz QKYCORLQGGSPAN-UHFFFAOYSA-N 0 0 179.223 0.953 10 0 ACAERN O=C1CN(CCc2ccco2)C(=O)N1 86786983 573621632 /nfs/dbraw/zinc/62/16/32/573621632.db2.gz SJWNZCJGHSVFRR-UHFFFAOYSA-N 0 0 194.190 0.374 10 0 ACAERN O=C1CCN(CC(F)(F)F)C(=O)N1 86784951 573621705 /nfs/dbraw/zinc/62/17/05/573621705.db2.gz XEILHGMINQBMQP-UHFFFAOYSA-N 0 0 196.128 0.491 10 0 ACAERN C[C@H]1CO[C@@H](O)C(C)(C)O1 142810487 573621708 /nfs/dbraw/zinc/62/17/08/573621708.db2.gz BDVFSARWTNAQLZ-NTSWFWBYSA-N 0 0 146.186 0.519 10 0 ACAERN C[C@H]1CN(CC2CC2)C(=O)NC1=O 86784758 573621712 /nfs/dbraw/zinc/62/17/12/573621712.db2.gz KZOFTPKKOHAPJY-LURJTMIESA-N 0 0 182.223 0.584 10 0 ACAERN CCC[C@H](C)N1CC(=O)NC1=O 86784910 573621721 /nfs/dbraw/zinc/62/17/21/573621721.db2.gz IVQIIUUQQVEWOP-LURJTMIESA-N 0 0 170.212 0.727 10 0 ACAERN C[C@H]1CC[C@]([NH3+])(C(=O)[O-])CC1 238452151 573621747 /nfs/dbraw/zinc/62/17/47/573621747.db2.gz YUYUWXWDMRXHHN-WRXNHJIOSA-N 0 0 157.213 0.979 10 0 ACAERN O=C(CCc1ccco1)OCCO 258504271 573621793 /nfs/dbraw/zinc/62/17/93/573621793.db2.gz CKUMEKZLFZFACI-UHFFFAOYSA-N 0 0 184.191 0.748 10 0 ACAERN CC[C@H](C)[C@@H](C)N1CC(=O)NC1=O 86786886 573621796 /nfs/dbraw/zinc/62/17/96/573621796.db2.gz PVTNHQYXPVTDJZ-NKWVEPMBSA-N 0 0 184.239 0.973 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CCOC[C@@H]21 107461049 573621806 /nfs/dbraw/zinc/62/18/06/573621806.db2.gz GOGNMVWCGSVBPG-BWZBUEFSSA-N 0 0 185.223 0.086 10 0 ACAERN Cn1ccc(N2CC[C@@H](CO)C2)n1 86782322 573621811 /nfs/dbraw/zinc/62/18/11/573621811.db2.gz AVETVJMUAZUNBE-MRVPVSSYSA-N 0 0 181.239 0.239 10 0 ACAERN O=CC(=O)NC1CCCCC1 142826692 573621813 /nfs/dbraw/zinc/62/18/13/573621813.db2.gz VFJMMOOOAHQPMN-UHFFFAOYSA-N 0 0 155.197 0.634 10 0 ACAERN COC(=O)CC[C@H]1SCC[C@@H]1O 259532304 573621819 /nfs/dbraw/zinc/62/18/19/573621819.db2.gz FKLXOGZYUNCMIX-NKWVEPMBSA-N 0 0 190.264 0.806 10 0 ACAERN CC(C)[C@@H](C)CN1CC(=O)NC1=O 86787788 573621855 /nfs/dbraw/zinc/62/18/55/573621855.db2.gz ABAVRCZNKXNMDS-ZETCQYMHSA-N 0 0 184.239 0.830 10 0 ACAERN Cc1cc(=O)cc(C[C@H](C)O)o1 238451722 573621862 /nfs/dbraw/zinc/62/18/62/573621862.db2.gz NIABVMQDWVZUQF-LURJTMIESA-N 0 0 168.192 0.872 10 0 ACAERN CO[C@H]1CCC[C@@H]1N1CC(=O)NC1=O 86785914 573621873 /nfs/dbraw/zinc/62/18/73/573621873.db2.gz TXTUECHBVFWCBR-BQBZGAKWSA-N 0 0 198.222 0.106 10 0 ACAERN OCc1cc(C[C@H]2CCCO2)on1 259131735 573621884 /nfs/dbraw/zinc/62/18/84/573621884.db2.gz GUUZBQQEYNRDFU-MRVPVSSYSA-N 0 0 183.207 0.888 10 0 ACAERN C[C@@H]1CN(C2CCC2)C(=O)NC1=O 86786044 573621888 /nfs/dbraw/zinc/62/18/88/573621888.db2.gz CNZUTKSZIAMAKN-ZCFIWIBFSA-N 0 0 182.223 0.727 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2COCC[C@@H]21 107461023 573621898 /nfs/dbraw/zinc/62/18/98/573621898.db2.gz DJLXQLDRNMAFDP-BWZBUEFSSA-N 0 0 185.223 0.086 10 0 ACAERN O=C1CN(C[C@@H]2CC=CCC2)C(=O)N1 86787248 573621935 /nfs/dbraw/zinc/62/19/35/573621935.db2.gz KPNDDENICMVTSB-MRVPVSSYSA-N 0 0 194.234 0.895 10 0 ACAERN Cc1ccn2nc3c(c2n1)CNC3 142879164 573621952 /nfs/dbraw/zinc/62/19/52/573621952.db2.gz YKAPETZGTCVEMG-UHFFFAOYSA-N 0 0 174.207 0.641 10 0 ACAERN CC1(C)C[C@@H]1N1CC(=O)NC1=O 86786930 573621964 /nfs/dbraw/zinc/62/19/64/573621964.db2.gz PQJZOHJPASQGMP-YFKPBYRVSA-N 0 0 168.196 0.337 10 0 ACAERN C[C@@H](C1CC1)N1C[C@@H](C)C(=O)NC1=O 86785581 573621975 /nfs/dbraw/zinc/62/19/75/573621975.db2.gz DKQIJURZSNXXDN-RQJHMYQMSA-N 0 0 196.250 0.973 10 0 ACAERN CCCN1C[C@H](C)C(=O)NC1=O 86785064 573621982 /nfs/dbraw/zinc/62/19/82/573621982.db2.gz FMIPSIKTUUUXMT-LURJTMIESA-N 0 0 170.212 0.584 10 0 ACAERN C[C@H](O)c1cnn(-c2ncccn2)c1 238452916 573621991 /nfs/dbraw/zinc/62/19/91/573621991.db2.gz MQCUIMHRMNNNIS-ZETCQYMHSA-N 0 0 190.206 0.716 10 0 ACAERN O=C1CN(C[C@H]2CCCCO2)C(=O)N1 86786768 573622006 /nfs/dbraw/zinc/62/20/06/573622006.db2.gz PVMGCORZHUUFFU-SSDOTTSWSA-N 0 0 198.222 0.107 10 0 ACAERN CC(C)[C@H](C)N1CC(=O)NC1=O 86784693 573622032 /nfs/dbraw/zinc/62/20/32/573622032.db2.gz NHVJHBRDWGKALI-LURJTMIESA-N 0 0 170.212 0.583 10 0 ACAERN C[C@@H]1CNC(c2ccco2)=NN1 238452335 573622037 /nfs/dbraw/zinc/62/20/37/573622037.db2.gz OHVDARDPMSNBSE-ZCFIWIBFSA-N 0 0 165.196 0.523 10 0 ACAERN Nc1ccc([C@H]2CC[C@H](CO)O2)cn1 142880360 573622047 /nfs/dbraw/zinc/62/20/47/573622047.db2.gz MYOWSGRMXINCEP-RKDXNWHRSA-N 0 0 194.234 0.876 10 0 ACAERN COc1c(C(N)=O)ccc2c1OCO2 238451814 573622048 /nfs/dbraw/zinc/62/20/48/573622048.db2.gz SYUBEPIKUKGGRM-UHFFFAOYSA-N 0 0 195.174 0.523 10 0 ACAERN COC(=O)CNCc1ccc(O)cn1 86789975 573622067 /nfs/dbraw/zinc/62/20/67/573622067.db2.gz KLEIQRANYTZRAC-UHFFFAOYSA-N 0 0 196.206 0.050 10 0 ACAERN CCC[C@@H](C)N1CC(=O)NC1=O 86784907 573622086 /nfs/dbraw/zinc/62/20/86/573622086.db2.gz IVQIIUUQQVEWOP-ZCFIWIBFSA-N 0 0 170.212 0.727 10 0 ACAERN C[C@H](O)C[n+]1ccc(C(=O)[O-])cc1 238451503 573622099 /nfs/dbraw/zinc/62/20/99/573622099.db2.gz JWXOWEHVIDKVQT-ZETCQYMHSA-O 0 0 182.199 0.053 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2CSC[C@@H]21 107461748 573622102 /nfs/dbraw/zinc/62/21/02/573622102.db2.gz FVFCAFHSYSVQQP-QYNIQEEDSA-N 0 0 187.264 0.412 10 0 ACAERN C[C@H]1CO[C@H](O)C(C)(C)O1 142810904 573622112 /nfs/dbraw/zinc/62/21/12/573622112.db2.gz BDVFSARWTNAQLZ-WDSKDSINSA-N 0 0 146.186 0.519 10 0 ACAERN Cn1cc(-n2ccc(CO)n2)cn1 86782686 573622154 /nfs/dbraw/zinc/62/21/54/573622154.db2.gz MHJNGFBKOAZWGT-UHFFFAOYSA-N 0 0 178.195 0.098 10 0 ACAERN O=C1CCN([C@H]2CCCOC2)C(=O)N1 86786339 573622171 /nfs/dbraw/zinc/62/21/71/573622171.db2.gz XQXOIANJZJSUJE-ZETCQYMHSA-N 0 0 198.222 0.107 10 0 ACAERN CNC(=O)c1nc(C)c(C)nc1N 75570007 573622189 /nfs/dbraw/zinc/62/21/89/573622189.db2.gz GVAHDYKXSQWEPC-UHFFFAOYSA-N 0 0 180.211 0.035 10 0 ACAERN CC[C@@H](C)[C@@H](C)N1CC(=O)NC1=O 86786883 573622199 /nfs/dbraw/zinc/62/21/99/573622199.db2.gz PVTNHQYXPVTDJZ-RNFRBKRXSA-N 0 0 184.239 0.973 10 0 ACAERN C[C@]1(CCO)C[C@H]2CCCN2O1 238452572 573622201 /nfs/dbraw/zinc/62/22/01/573622201.db2.gz LOAGGHOSJWZNTE-BDAKNGLRSA-N 0 0 171.240 0.927 10 0 ACAERN CC(C)[C@H](C)N1CCC(=O)NC1=O 86784686 573622213 /nfs/dbraw/zinc/62/22/13/573622213.db2.gz ODFIRYPEWZRZBT-ZETCQYMHSA-N 0 0 184.239 0.973 10 0 ACAERN O=C1CCN(C2CCCC2)C(=O)N1 86785049 573622239 /nfs/dbraw/zinc/62/22/39/573622239.db2.gz SFAMCCFXMIDCEZ-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN COc1cc(=O)n2c(n1)CCCC2 238452641 573622276 /nfs/dbraw/zinc/62/22/76/573622276.db2.gz YUUNRKFMNXTELB-UHFFFAOYSA-N 0 0 180.207 0.588 10 0 ACAERN Oc1ccc2c(c1)C[C@H](O)[C@@H](O)C2 75569838 573625237 /nfs/dbraw/zinc/62/52/37/573625237.db2.gz OBQVSLWEWFREPQ-UWVGGRQHSA-N 0 0 180.203 0.213 10 0 ACAERN CCCCn1nc(OC)n(C)c1=O 308408834 573625242 /nfs/dbraw/zinc/62/52/42/573625242.db2.gz KWLIKIKTWPTDLS-UHFFFAOYSA-N 0 0 185.227 0.391 10 0 ACAERN CCC(CC)C[NH2+]C[C@@H](N)C(=O)[O-] 130546978 573625280 /nfs/dbraw/zinc/62/52/80/573625280.db2.gz OJTBBBGKVBXVRF-MRVPVSSYSA-N 0 0 188.271 0.424 10 0 ACAERN Cn1nnc(N)c1-c1cccc(O)c1 257834131 573625291 /nfs/dbraw/zinc/62/52/91/573625291.db2.gz KHHIPPDSPQIDKW-UHFFFAOYSA-N 0 0 190.206 0.770 10 0 ACAERN OCN1CCC(F)(F)C1 259531000 573625336 /nfs/dbraw/zinc/62/53/36/573625336.db2.gz QGLYAMTYWRPMOI-UHFFFAOYSA-N 0 0 137.129 0.277 10 0 ACAERN Cc1ccc2nc(C=O)cn2n1 82405173 573625340 /nfs/dbraw/zinc/62/53/40/573625340.db2.gz PSIJGTKCKQXWJG-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN CC[C@]1(C)C[C@H]1C(=O)NC[C@@H](C)O 308408672 573625402 /nfs/dbraw/zinc/62/54/02/573625402.db2.gz KTFBZOKDBQBGHC-KHQFGBGNSA-N 0 0 185.267 0.920 10 0 ACAERN CC1(C)Cc2nc(N)ncc2CO1 75569392 573625407 /nfs/dbraw/zinc/62/54/07/573625407.db2.gz ZQVCJGREUDCFJO-UHFFFAOYSA-N 0 0 179.223 0.910 10 0 ACAERN FC(F)(F)[C@@H]1C[N@@H+]2CCC[C@H]2CN1 107463338 573625432 /nfs/dbraw/zinc/62/54/32/573625432.db2.gz YTWPHJHMOHDISD-BQBZGAKWSA-N 0 0 194.200 0.985 10 0 ACAERN O=C([O-])[C@@H]1CC[C@H](c2cn[nH]c2)[NH2+]C1 107463604 573625524 /nfs/dbraw/zinc/62/55/24/573625524.db2.gz UXWGMIDOHMXQJI-HTRCEHHLSA-N 0 0 195.222 0.535 10 0 ACAERN CCC(CC)C[NH2+]C[C@H](N)C(=O)[O-] 130546751 573625590 /nfs/dbraw/zinc/62/55/90/573625590.db2.gz OJTBBBGKVBXVRF-QMMMGPOBSA-N 0 0 188.271 0.424 10 0 ACAERN C[C@@]([NH3+])(Cc1ccc(N)nc1)C(=O)[O-] 238454280 573625601 /nfs/dbraw/zinc/62/56/01/573625601.db2.gz FHWODSAIUZGDOB-SECBINFHSA-N 0 0 195.222 0.008 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])CO[P@@]1(=O)[O-] 238453400 573625613 /nfs/dbraw/zinc/62/56/13/573625613.db2.gz SLPZUKGKUOUSBS-UHNVWZDZSA-N 0 0 165.129 0.308 10 0 ACAERN C[C@@]12C[C@@H](CC[C@@H]1O)OC2=O 238453394 573625622 /nfs/dbraw/zinc/62/56/22/573625622.db2.gz ZXMDFLIXXGWYQZ-GKROBHDKSA-N 0 0 156.181 0.463 10 0 ACAERN CC(=O)C(=C(C)O)n1ccccc1=O 96547364 573625625 /nfs/dbraw/zinc/62/56/25/573625625.db2.gz HNUJBXZBTPCZHG-UHFFFAOYSA-N 0 0 193.202 0.567 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@@H]2CCOCC[C@H]21 107465478 573625630 /nfs/dbraw/zinc/62/56/30/573625630.db2.gz CUTWYYWBELMWHT-DJLDLDEBSA-N 0 0 199.250 0.476 10 0 ACAERN Cc1c(C=O)c(C=O)c(C=O)n1C 75569063 573625637 /nfs/dbraw/zinc/62/56/37/573625637.db2.gz HFJFBJCTADPMAS-UHFFFAOYSA-N 0 0 179.175 0.771 10 0 ACAERN CCOC(=O)S(=O)(=O)C(C)C 259133406 573625655 /nfs/dbraw/zinc/62/56/55/573625655.db2.gz DDCHCYDGXVCOPL-UHFFFAOYSA-N 0 0 180.225 0.966 10 0 ACAERN C[C@@]1(CO)CN(C2CCC2)C(=O)O1 258072077 573625659 /nfs/dbraw/zinc/62/56/59/573625659.db2.gz SQHQDYXFQDXASR-VIFPVBQESA-N 0 0 185.223 0.742 10 0 ACAERN [NH3+][C@@H](/C=C/c1ccccc1O)C(=O)[O-] 257837919 573625663 /nfs/dbraw/zinc/62/56/63/573625663.db2.gz LDOXJHNMHSKEMC-GJIOHYHPSA-N 0 0 193.202 0.817 10 0 ACAERN C[C@@]12C[C@@H](C[C@@H]1CCO)C2=O 238453615 573625682 /nfs/dbraw/zinc/62/56/82/573625682.db2.gz URBFBUWGNZPFPM-BKPPORCPSA-N 0 0 154.209 0.984 10 0 ACAERN CC[C@H](C(=O)OC)n1ccccc1=O 96547320 573625691 /nfs/dbraw/zinc/62/56/91/573625691.db2.gz FQZQHMIBQJGKRU-MRVPVSSYSA-N 0 0 195.218 0.972 10 0 ACAERN Nc1nc2ncc3ccccc3n2n1 257834188 573625694 /nfs/dbraw/zinc/62/56/94/573625694.db2.gz KPWILGJSEPOADJ-UHFFFAOYSA-N 0 0 185.190 0.860 10 0 ACAERN CNC(=O)[C@@](C)(N)C(F)(F)F 86800803 573625731 /nfs/dbraw/zinc/62/57/31/573625731.db2.gz YSTDCBVTCBTPEJ-SCSAIBSYSA-N 0 0 170.134 0.012 10 0 ACAERN C[C@H](O)N1C=NN2C=CS[C@@H]21 238453547 573625751 /nfs/dbraw/zinc/62/57/51/573625751.db2.gz BWUXBCKGIIOFGZ-NTSWFWBYSA-N 0 0 171.225 0.387 10 0 ACAERN Nc1cccc2c1C[C@@H](CO)CO2 257834212 573625753 /nfs/dbraw/zinc/62/57/53/573625753.db2.gz KQDAKRAWNFTORA-ZETCQYMHSA-N 0 0 179.219 0.812 10 0 ACAERN Cc1n[nH]cc1[C@H]1C[C@@H](CO)CC[NH2+]1 107463717 573625761 /nfs/dbraw/zinc/62/57/61/573625761.db2.gz MBRXOYJGWNTHMP-WCBMZHEXSA-N 0 0 195.266 0.751 10 0 ACAERN C[C@@](N)(c1nc(N)n[nH]1)C(F)(F)F 86800212 573625792 /nfs/dbraw/zinc/62/57/92/573625792.db2.gz QZOVGHKPLOMDHX-SCSAIBSYSA-N 0 0 195.148 0.123 10 0 ACAERN CC[C@@](C)([NH3+])c1nnc2n1CCC2 86797954 573625811 /nfs/dbraw/zinc/62/58/11/573625811.db2.gz GHQAOHNOSOQROC-SECBINFHSA-N 0 0 180.255 0.808 10 0 ACAERN O=C(N[C@@H]1CCCC1=O)c1ccon1 716025764 573625851 /nfs/dbraw/zinc/62/58/51/573625851.db2.gz HLOYIBQWLRSCGY-ZCFIWIBFSA-N 0 0 194.190 0.526 10 0 ACAERN Cc1onc2c1N(C)CCN2 74343133 573625858 /nfs/dbraw/zinc/62/58/58/573625858.db2.gz RJPDDZVXDDBCHE-UHFFFAOYSA-N 0 0 153.185 0.845 10 0 ACAERN Cc1n[nH]cc1[C@H]1CC[C@@H](CO)C[NH2+]1 107463700 573625864 /nfs/dbraw/zinc/62/58/64/573625864.db2.gz YASATYRVDRGFAO-PSASIEDQSA-N 0 0 195.266 0.751 10 0 ACAERN C[C@@]12C[C@@H](O)C[C@@H](CC1=O)O2 238453843 573625867 /nfs/dbraw/zinc/62/58/67/573625867.db2.gz QRYDSMCYLHCFDE-VMHSAVOQSA-N 0 0 156.181 0.258 10 0 ACAERN CC[C@@]1(C)C[C@H]1C(=O)NC[C@@H](C)O 308408685 573625903 /nfs/dbraw/zinc/62/59/03/573625903.db2.gz KTFBZOKDBQBGHC-WEDXCCLWSA-N 0 0 185.267 0.920 10 0 ACAERN Cc1ccc(C)c(CNC=O)n1 238453713 573625905 /nfs/dbraw/zinc/62/59/05/573625905.db2.gz NXUJKADMRBXGGU-UHFFFAOYSA-N 0 0 164.208 0.944 10 0 ACAERN O=Cc1nnnn1C1CCCCC1 75570014 573625907 /nfs/dbraw/zinc/62/59/07/573625907.db2.gz BGZIDIBNGQYRHN-UHFFFAOYSA-N 0 0 180.211 0.991 10 0 ACAERN C[Si](C)(C)c1cccnc1C(N)=O 238453830 573627756 /nfs/dbraw/zinc/62/77/56/573627756.db2.gz PGPGLROPLGVXGD-UHFFFAOYSA-N 0 0 194.310 0.726 10 0 ACAERN COc1ccc2c(n1)N(C)CC(=O)N2 96551167 573627066 /nfs/dbraw/zinc/62/70/66/573627066.db2.gz VWJJKPGHCOPSGC-UHFFFAOYSA-N 0 0 193.206 0.479 10 0 ACAERN CC[C@@H](C(N)=O)n1cc(C)ccc1=O 96547464 573627099 /nfs/dbraw/zinc/62/70/99/573627099.db2.gz RXNZTMOYVFUIOB-QMMMGPOBSA-N 0 0 194.234 0.593 10 0 ACAERN CCOC(=O)C(C)C1=C2C=C[C@@H]2N1 224434364 573627119 /nfs/dbraw/zinc/62/71/19/573627119.db2.gz XOTKKRSWNBKIIU-HWSTVNFDSA-N 0 0 179.219 0.981 10 0 ACAERN CCn1c(=O)cc(N)c2ncccc21 75579187 573627168 /nfs/dbraw/zinc/62/71/68/573627168.db2.gz BGUOVFDDIAPYOZ-UHFFFAOYSA-N 0 0 189.218 0.999 10 0 ACAERN O=C([O-])[C@@H]1CC[NH2+][C@H]2CCOCC[C@H]21 107465480 573627177 /nfs/dbraw/zinc/62/71/77/573627177.db2.gz CUTWYYWBELMWHT-YIZRAAEISA-N 0 0 199.250 0.476 10 0 ACAERN CCNC(=O)[C@@H](CO)C(C)C 258825554 573627190 /nfs/dbraw/zinc/62/71/90/573627190.db2.gz VIIXEEDTPHFKGA-ZETCQYMHSA-N 0 0 159.229 0.387 10 0 ACAERN CCSc1nc(N)nc(NC)n1 75576950 573627195 /nfs/dbraw/zinc/62/71/95/573627195.db2.gz OPPXOKJJADUGHD-UHFFFAOYSA-N 0 0 185.256 0.608 10 0 ACAERN C[C@](N)(C(=O)NC1CC1)C(F)(F)F 86800775 573627202 /nfs/dbraw/zinc/62/72/02/573627202.db2.gz MVTNQRKDAUSRPJ-LURJTMIESA-N 0 0 196.172 0.545 10 0 ACAERN OC[C@H]1CCN[C@H](c2ncns2)C1 107465578 573627206 /nfs/dbraw/zinc/62/72/06/573627206.db2.gz HKEFQHPZGZPRQE-BQBZGAKWSA-N 0 0 199.279 0.571 10 0 ACAERN CCc1cnc2c(NN)cnnc2c1 75579204 573627221 /nfs/dbraw/zinc/62/72/21/573627221.db2.gz DPXODQFLYJJDDU-UHFFFAOYSA-N 0 0 189.222 0.873 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])[C@@H](C(=O)[O-])C1 238453526 573627223 /nfs/dbraw/zinc/62/72/23/573627223.db2.gz NGIKJWMSQWWTGK-ZLUOBGJFSA-N 0 0 143.186 0.444 10 0 ACAERN C[C@@]([NH3+])(Cc1ccc[nH]1)C(=O)[O-] 238454432 573627256 /nfs/dbraw/zinc/62/72/56/573627256.db2.gz STFVIVWXQQUPFN-MRVPVSSYSA-N 0 0 168.196 0.359 10 0 ACAERN CC[C@@](C)([NH3+])c1nnc2ncccn12 86797978 573627281 /nfs/dbraw/zinc/62/72/81/573627281.db2.gz HSGONKZSBIPBJB-SECBINFHSA-N 0 0 191.238 0.708 10 0 ACAERN C[C@@H](O)P(=O)([C@@H](C)O)[C@H](C)O 238454288 573627293 /nfs/dbraw/zinc/62/72/93/573627293.db2.gz BJRBBIDHOYSMCN-HCWXCVPCSA-N 0 0 182.156 0.364 10 0 ACAERN COc1ccc(CNO)c(C=O)c1 258072594 573627302 /nfs/dbraw/zinc/62/73/02/573627302.db2.gz URFRQDPTOPOYEK-UHFFFAOYSA-N 0 0 181.191 0.987 10 0 ACAERN CC[C@@H](C(=O)OC)n1ccccc1=O 96547319 573627345 /nfs/dbraw/zinc/62/73/45/573627345.db2.gz FQZQHMIBQJGKRU-QMMMGPOBSA-N 0 0 195.218 0.972 10 0 ACAERN NN[C@H](N)c1ccc(Cl)cc1 259132123 573627349 /nfs/dbraw/zinc/62/73/49/573627349.db2.gz AXASICAIOULKII-ZETCQYMHSA-N 0 0 171.631 0.761 10 0 ACAERN Cc1nc(C(=O)CN)oc1C 82407125 573627354 /nfs/dbraw/zinc/62/73/54/573627354.db2.gz LKTLFODUACCMCB-UHFFFAOYSA-N 0 0 154.169 0.433 10 0 ACAERN CCO[N-]C(=O)[C@@](C)([NH3+])CC 86807746 573627355 /nfs/dbraw/zinc/62/73/55/573627355.db2.gz JFLAAKOZZRSISK-ZETCQYMHSA-N 0 0 160.217 0.182 10 0 ACAERN C[C@@]12C[C@@H](C[C@@H]1O)[C@@H]1C(=O)OC[C@@H]12 238453716 573627375 /nfs/dbraw/zinc/62/73/75/573627375.db2.gz RKCRIUSGSDBAMV-FVAYPZGXSA-N 0 0 182.219 0.566 10 0 ACAERN O[C@H]1COC[C@@H]1Cc1nccs1 687970895 573627437 /nfs/dbraw/zinc/62/74/37/573627437.db2.gz WARJDYDRWHFABC-BQBZGAKWSA-N 0 0 185.248 0.693 10 0 ACAERN Cc1nc(N(C)C)oc(=O)c1C=O 75575867 573627463 /nfs/dbraw/zinc/62/74/63/573627463.db2.gz YNNHMCCNKVMQAD-UHFFFAOYSA-N 0 0 182.179 0.222 10 0 ACAERN C[C@H](O)N1C[C@@H](C)C(=O)C[C@@H]1C 238453464 573627484 /nfs/dbraw/zinc/62/74/84/573627484.db2.gz IFWHQZRINBPVQA-CSMHCCOUSA-N 0 0 171.240 0.624 10 0 ACAERN FC(F)(F)[C@H]1C[N@@H+]2CCC[C@H]2CN1 107463341 573627511 /nfs/dbraw/zinc/62/75/11/573627511.db2.gz YTWPHJHMOHDISD-NKWVEPMBSA-N 0 0 194.200 0.985 10 0 ACAERN C[C@H]1CC(=O)NCCCCC(=O)O1 238454043 573627522 /nfs/dbraw/zinc/62/75/22/573627522.db2.gz FJWORWSATIVPOG-ZETCQYMHSA-N 0 0 185.223 0.608 10 0 ACAERN C[C@@](N)(C(=O)NC1CC1)C(F)(F)F 86800774 573627570 /nfs/dbraw/zinc/62/75/70/573627570.db2.gz MVTNQRKDAUSRPJ-ZCFIWIBFSA-N 0 0 196.172 0.545 10 0 ACAERN Cn1cnnc1[C@@](C)(N)C(F)(F)F 86800310 573627577 /nfs/dbraw/zinc/62/75/77/573627577.db2.gz XJJOHAHBKQPREC-RXMQYKEDSA-N 0 0 194.160 0.551 10 0 ACAERN CCc1cc(CO)c(CO)cc1O 75575894 573627665 /nfs/dbraw/zinc/62/76/65/573627665.db2.gz MCXLNJBQFGVALV-UHFFFAOYSA-N 0 0 182.219 0.939 10 0 ACAERN Cc1[n-]n(C(C)(C)C)c(=O)c1CC[NH3+] 96484204 573627670 /nfs/dbraw/zinc/62/76/70/573627670.db2.gz IZIKQDQZTWZHTB-MRVPVSSYSA-N 0 0 197.282 0.968 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@H](c2cn[nH]c2)[NH2+]C1 107463602 573627735 /nfs/dbraw/zinc/62/77/35/573627735.db2.gz UXWGMIDOHMXQJI-SVRRBLITSA-N 0 0 195.222 0.535 10 0 ACAERN CC[C@@](C)([NH3+])c1nc(CN(C)C)no1 86798321 573627736 /nfs/dbraw/zinc/62/77/36/573627736.db2.gz JLECGLOATBQZFX-SECBINFHSA-N 0 0 198.270 0.715 10 0 ACAERN Cc1n[nH]cc1[C@@H]1CC[C@H](CO)C[NH2+]1 107463694 573627043 /nfs/dbraw/zinc/62/70/43/573627043.db2.gz YASATYRVDRGFAO-WPRPVWTQSA-N 0 0 195.266 0.751 10 0 ACAERN O=C(NC1CCCC1)C1(CO)CC1 258825566 573628082 /nfs/dbraw/zinc/62/80/82/573628082.db2.gz VIMWQGUYBOQNHL-UHFFFAOYSA-N 0 0 183.251 0.818 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccc(F)cn1 96554471 573628088 /nfs/dbraw/zinc/62/80/88/573628088.db2.gz CZXLFZUAAHTXQI-SECBINFHSA-N 0 0 198.197 0.869 10 0 ACAERN CC1=CC=C[C@H]2N[C@@H](C)CC(=O)N12 238453527 573628746 /nfs/dbraw/zinc/62/87/46/573628746.db2.gz VSTVJJWHCASRIS-CBAPKCEASA-N 0 0 178.235 0.997 10 0 ACAERN CCO[C@H](NN(C)C)C(C)=O 238291089 573628754 /nfs/dbraw/zinc/62/87/54/573628754.db2.gz PEAXAZFXUAZJLR-ZETCQYMHSA-N 0 0 160.217 0.004 10 0 ACAERN C[C@@H]1CNCc2nnc(C3CC3)n21 238454357 573628772 /nfs/dbraw/zinc/62/87/72/573628772.db2.gz SMYLQRRULOEDCK-ZCFIWIBFSA-N 0 0 178.239 0.820 10 0 ACAERN CC[C@H](C(N)=O)n1ccccc1=O 96547443 573628777 /nfs/dbraw/zinc/62/87/77/573628777.db2.gz BSATWYFNRIIJAP-SSDOTTSWSA-N 0 0 180.207 0.285 10 0 ACAERN [NH3+][C@@H]1CC[C@@H](F)C[C@H]1C(=O)[O-] 257834257 573628783 /nfs/dbraw/zinc/62/87/83/573628783.db2.gz KKMOVTHXMZVWPN-HSUXUTPPSA-N 0 0 161.176 0.537 10 0 ACAERN C[C@H]1CC(=O)NC(=N)S1 238453612 573628113 /nfs/dbraw/zinc/62/81/13/573628113.db2.gz RQIFSOUPOQQJKB-VKHMYHEASA-N 0 0 144.199 0.563 10 0 ACAERN CC(C)c1cnc(N)nc1N 82407579 573628119 /nfs/dbraw/zinc/62/81/19/573628119.db2.gz OHDCSRIEOHPUOI-UHFFFAOYSA-N 0 0 152.201 0.764 10 0 ACAERN C[C@H](O)N1OC1(C)C 238453496 573628122 /nfs/dbraw/zinc/62/81/22/573628122.db2.gz GZJLLMICPKMQPW-VKZKZBKNSA-N 0 0 117.148 0.308 10 0 ACAERN Cc1nnc([C@](C)(N)C(F)(F)F)[nH]1 86800197 573628135 /nfs/dbraw/zinc/62/81/35/573628135.db2.gz GFAOTWQLIBFCHG-YFKPBYRVSA-N 0 0 194.160 0.849 10 0 ACAERN C[C@H]1CC(=O)NCCC[C@H](C)C(=O)O1 238454066 573628169 /nfs/dbraw/zinc/62/81/69/573628169.db2.gz HMZXMONHNBQIPG-YUMQZZPRSA-N 0 0 199.250 0.854 10 0 ACAERN C[C@]1(CO)CN(C2CCC2)C(=O)O1 258072071 573628228 /nfs/dbraw/zinc/62/82/28/573628228.db2.gz SQHQDYXFQDXASR-SECBINFHSA-N 0 0 185.223 0.742 10 0 ACAERN Cc1nc(N)nc(-c2ccncc2)n1 75577623 573628238 /nfs/dbraw/zinc/62/82/38/573628238.db2.gz VADOYTOXKLIIBL-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CC[C@](C)([NH3+])c1nnc2cnccn12 86797964 573628245 /nfs/dbraw/zinc/62/82/45/573628245.db2.gz LTPPVWNCAMSYNA-VIFPVBQESA-N 0 0 191.238 0.708 10 0 ACAERN C[C@@]1(c2nc(N)no2)CCCOC1 259533330 573628246 /nfs/dbraw/zinc/62/82/46/573628246.db2.gz BGYRVZMKXDUUOI-MRVPVSSYSA-N 0 0 183.211 0.720 10 0 ACAERN CC[C@@](C)([NH3+])c1nc(N)no1 86798304 573628260 /nfs/dbraw/zinc/62/82/60/573628260.db2.gz UVPYMUCGGWGNAX-ZCFIWIBFSA-N 0 0 156.189 0.236 10 0 ACAERN COC(=O)C[C@]1(O)CCCOCC1 259533083 573628287 /nfs/dbraw/zinc/62/82/87/573628287.db2.gz BEGVJXSRDDAHBD-VIFPVBQESA-N 0 0 188.223 0.481 10 0 ACAERN Cc1cccc2c(N)n[nH]c(=O)c12 238454402 573628365 /nfs/dbraw/zinc/62/83/65/573628365.db2.gz YAUSWFDJUURBAJ-UHFFFAOYSA-N 0 0 175.191 0.814 10 0 ACAERN Cc1ccc(-n2nnc(C=O)n2)cc1 75578411 573628367 /nfs/dbraw/zinc/62/83/67/573628367.db2.gz NYAUZRGCOAPMOM-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN C/C=C/C(=O)N(C)CC1(CO)CC1 393544421 573628369 /nfs/dbraw/zinc/62/83/69/573628369.db2.gz BVOXIHMWJRCPQK-ONEGZZNKSA-N 0 0 183.251 0.793 10 0 ACAERN O=C1CSC=CN1CCO 96540418 573628407 /nfs/dbraw/zinc/62/84/07/573628407.db2.gz OWVWVCOZFWTEFP-UHFFFAOYSA-N 0 0 159.210 0.025 10 0 ACAERN O[C@@H]1COC[C@@H]1c1cccnc1 687963796 573628428 /nfs/dbraw/zinc/62/84/28/573628428.db2.gz BOTMTGLJFCMKRI-RKDXNWHRSA-N 0 0 165.192 0.556 10 0 ACAERN C[Si](C)(C)c1cnccc1C(N)=O 238454091 573628439 /nfs/dbraw/zinc/62/84/39/573628439.db2.gz OWFHHPZKTYZXCP-UHFFFAOYSA-N 0 0 194.310 0.726 10 0 ACAERN FC(F)(F)[C@H]1C[N@@H+]2CCC[C@@H]2CN1 107463339 573628478 /nfs/dbraw/zinc/62/84/78/573628478.db2.gz YTWPHJHMOHDISD-RNFRBKRXSA-N 0 0 194.200 0.985 10 0 ACAERN C[N@@H+]1CC[C@@H]2[NH2+]C[C@@H](C(=O)[O-])C[C@@H]2C1 107465086 573628566 /nfs/dbraw/zinc/62/85/66/573628566.db2.gz DNQJNJYWVHPEHX-YIZRAAEISA-N 0 0 198.266 0.001 10 0 ACAERN C[C@@](N)(c1nc[nH]n1)C(F)(F)F 86800303 573628592 /nfs/dbraw/zinc/62/85/92/573628592.db2.gz VNNWHPFVVCTLTH-SCSAIBSYSA-N 0 0 180.133 0.541 10 0 ACAERN OC[C@@H]1CCN[C@H](c2ncns2)C1 107465574 573628607 /nfs/dbraw/zinc/62/86/07/573628607.db2.gz HKEFQHPZGZPRQE-RQJHMYQMSA-N 0 0 199.279 0.571 10 0 ACAERN Cc1cc(=O)oc2nc[nH]c(=O)c12 238453036 573628608 /nfs/dbraw/zinc/62/86/08/573628608.db2.gz WOSBPJXCEWKPCO-UHFFFAOYSA-N 0 0 178.147 0.185 10 0 ACAERN COC(=O)COCc1nc(C)no1 308409512 573628621 /nfs/dbraw/zinc/62/86/21/573628621.db2.gz LCBCRZJNYUOLOR-UHFFFAOYSA-N 0 0 186.167 0.068 10 0 ACAERN O=C([O-])[C@H]1CC[C@H](c2cn[nH]c2)[NH2+]C1 107463600 573628628 /nfs/dbraw/zinc/62/86/28/573628628.db2.gz UXWGMIDOHMXQJI-POYBYMJQSA-N 0 0 195.222 0.535 10 0 ACAERN CN(c1cncc(N)n1)[C@@H]1CCOC1 96523303 573628639 /nfs/dbraw/zinc/62/86/39/573628639.db2.gz KTXYXOHVDSAKDC-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN CN[C@@H](NN)c1sccc1C 259133357 573628675 /nfs/dbraw/zinc/62/86/75/573628675.db2.gz HBAMAGNYTBKHOW-ZETCQYMHSA-N 0 0 171.269 0.738 10 0 ACAERN CC(=O)N[C@@H]1C=CO[C@H](C)C1 238454074 573628677 /nfs/dbraw/zinc/62/86/77/573628677.db2.gz XVSJLPIHAMNKQS-HTRCEHHLSA-N 0 0 155.197 0.814 10 0 ACAERN C[C@H]1CCC[C@@H]2NC=CC(=O)N12 238453709 573628703 /nfs/dbraw/zinc/62/87/03/573628703.db2.gz SLLZTMQAINUERF-JGVFFNPUSA-N 0 0 166.224 0.830 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccc(F)cn1 96554474 573628719 /nfs/dbraw/zinc/62/87/19/573628719.db2.gz CZXLFZUAAHTXQI-VIFPVBQESA-N 0 0 198.197 0.869 10 0 ACAERN O[C@@H]1COC[C@H]1c1cccnc1 687963777 573629743 /nfs/dbraw/zinc/62/97/43/573629743.db2.gz BOTMTGLJFCMKRI-DTWKUNHWSA-N 0 0 165.192 0.556 10 0 ACAERN NC(=O)CCCSc1ncc[nH]1 96551782 573629783 /nfs/dbraw/zinc/62/97/83/573629783.db2.gz RCUGDQRULNPKBP-UHFFFAOYSA-N 0 0 185.252 0.767 10 0 ACAERN C[C@@H](O)[C@H](N)c1nnc(C(C)(C)C)o1 238460074 573629818 /nfs/dbraw/zinc/62/98/18/573629818.db2.gz JLBSOLLIRCKXQT-RITPCOANSA-N 0 0 199.254 0.748 10 0 ACAERN Cc1ccc(C(=O)CN)n1C 82407737 573629869 /nfs/dbraw/zinc/62/98/69/573629869.db2.gz NFOXTYLRACDLIW-UHFFFAOYSA-N 0 0 152.197 0.475 10 0 ACAERN Nc1cnn(C(=O)Cc2cc[nH]n2)c1 170020243 573629937 /nfs/dbraw/zinc/62/99/37/573629937.db2.gz UIWALBBCHBBDKJ-UHFFFAOYSA-N 0 0 191.194 0.071 10 0 ACAERN C[Si](C)(C)n1c(N)cc(N)nc1=O 238454821 573630016 /nfs/dbraw/zinc/63/00/16/573630016.db2.gz SPEBSVUURLOAIY-UHFFFAOYSA-N 0 0 198.302 0.091 10 0 ACAERN C[C@@H](O)C(=O)Oc1ccc(N)cc1F 259533561 573630049 /nfs/dbraw/zinc/63/00/49/573630049.db2.gz LXPNUPZIOHHGBQ-RXMQYKEDSA-N 0 0 199.181 0.694 10 0 ACAERN CO[C@@H]1CCC[C@H]1NCc1ncon1 308649821 573630072 /nfs/dbraw/zinc/63/00/72/573630072.db2.gz JLJVOMVMKHSITG-HTQZYQBOSA-N 0 0 197.238 0.727 10 0 ACAERN CC(=O)[C@@H](C)n1ccccc1=O 96547366 573630075 /nfs/dbraw/zinc/63/00/75/573630075.db2.gz AIZKDJDDKQEYAM-SSDOTTSWSA-N 0 0 165.192 0.998 10 0 ACAERN C[C@H]1CCC[C@@](O)(C(=O)CO)C1 238454768 573630117 /nfs/dbraw/zinc/63/01/17/573630117.db2.gz FPBCMVVEVPYWIR-CBAPKCEASA-N 0 0 172.224 0.489 10 0 ACAERN O=C1CSC=CN1CCCO 96540475 573630126 /nfs/dbraw/zinc/63/01/26/573630126.db2.gz UXJZAWSNDUHLPY-UHFFFAOYSA-N 0 0 173.237 0.415 10 0 ACAERN C[C@H]1CC(C)(C)C(=O)N1CCO 238460063 573630133 /nfs/dbraw/zinc/63/01/33/573630133.db2.gz OWFIEUJSWMPINM-ZETCQYMHSA-N 0 0 171.240 0.626 10 0 ACAERN COC(=O)C1CC2(CCC2=O)C1 687963576 573630178 /nfs/dbraw/zinc/63/01/78/573630178.db2.gz QHPZKECBUYGCMW-UHFFFAOYSA-N 0 0 168.192 0.919 10 0 ACAERN C[C@H]1CN(C(=S)[S-])C[C@H](C)[NH2+]1 238460103 573630207 /nfs/dbraw/zinc/63/02/07/573630207.db2.gz XCDVUFABMVXQAQ-WDSKDSINSA-N 0 0 190.337 0.883 10 0 ACAERN CCCCNC(=O)N[C@H](C)[C@H](C)O 393543886 573630228 /nfs/dbraw/zinc/63/02/28/573630228.db2.gz ADGIIDFIIBXEAP-SFYZADRCSA-N 0 0 188.271 0.855 10 0 ACAERN C[C@@]([NH3+])(Cc1cccc(F)n1)C(=O)[O-] 238454886 573630249 /nfs/dbraw/zinc/63/02/49/573630249.db2.gz MGKGQYQTSPDYCU-SECBINFHSA-N 0 0 198.197 0.565 10 0 ACAERN C[C@H]1CN(C(=S)[S-])C[C@@H](C)[NH2+]1 238460084 573630268 /nfs/dbraw/zinc/63/02/68/573630268.db2.gz XCDVUFABMVXQAQ-OLQVQODUSA-N 0 0 190.337 0.883 10 0 ACAERN C[C@H]1CC(C(N)=O)=NC1(C)C 238459708 573630286 /nfs/dbraw/zinc/63/02/86/573630286.db2.gz LJCMQQATXZWXRV-YFKPBYRVSA-N 0 0 154.213 0.731 10 0 ACAERN Cc1nc2c(O)cccn2n1 258071888 573630290 /nfs/dbraw/zinc/63/02/90/573630290.db2.gz VIUGEDIFEUJKBM-UHFFFAOYSA-N 0 0 149.153 0.743 10 0 ACAERN N[S@](=O)CCc1cccc(F)c1 259535335 573630373 /nfs/dbraw/zinc/63/03/73/573630373.db2.gz BIOVMHNYSIIMSW-GFCCVEGCSA-N 0 0 187.239 0.991 10 0 ACAERN Cc1nnc([C@H]2CC[C@@H](CO)C[NH2+]2)[nH]1 107463916 573630375 /nfs/dbraw/zinc/63/03/75/573630375.db2.gz MLLCDPXPJGUARN-HTQZYQBOSA-N 0 0 196.254 0.146 10 0 ACAERN COC(=O)[C@H](C)n1ccccc1=O 96547311 573630377 /nfs/dbraw/zinc/63/03/77/573630377.db2.gz GLCMITCHVBCEIO-ZETCQYMHSA-N 0 0 181.191 0.582 10 0 ACAERN Cc1nnc([C@H]2C[C@H](CO)CC[NH2+]2)[nH]1 107463919 573630397 /nfs/dbraw/zinc/63/03/97/573630397.db2.gz JSOIFPVJDPEJSK-HTQZYQBOSA-N 0 0 196.254 0.146 10 0 ACAERN CCC[C@H](O)C[C@@H](O)[C@H](O)C(C)C 215518698 573630409 /nfs/dbraw/zinc/63/04/09/573630409.db2.gz OJFSVFOUXRWNTR-IVZWLZJFSA-N 0 0 190.283 0.915 10 0 ACAERN Cc1cscc1C(=O)NC(N)=O 86825990 573630418 /nfs/dbraw/zinc/63/04/18/573630418.db2.gz AFYZZNXQILKVND-UHFFFAOYSA-N 0 0 184.220 0.865 10 0 ACAERN CC1=NNC(=O)[C@@]1(N)c1ccccc1 75579150 573630425 /nfs/dbraw/zinc/63/04/25/573630425.db2.gz YUZKIQDNDPYHHF-JTQLQIEISA-N 0 0 189.218 0.346 10 0 ACAERN C[C@@H](O)c1ccccc1C(=O)CN 259534354 573630437 /nfs/dbraw/zinc/63/04/37/573630437.db2.gz ULIQYURGXRMKQY-SSDOTTSWSA-N 0 0 179.219 0.881 10 0 ACAERN C[C@]1(O)CC(=O)c2cccnc21 238460152 573630460 /nfs/dbraw/zinc/63/04/60/573630460.db2.gz DZWNGPWMTGRFQH-VIFPVBQESA-N 0 0 163.176 0.876 10 0 ACAERN Nc1cccc2c1OCC(=O)O2 258074515 573632047 /nfs/dbraw/zinc/63/20/47/573632047.db2.gz UUNDFEWSPKVBSF-UHFFFAOYSA-N 0 0 165.148 0.567 10 0 ACAERN CCOC(C)(C)C[C@H]([NH2+]C)C(=O)[O-] 259143843 573632055 /nfs/dbraw/zinc/63/20/55/573632055.db2.gz VXJTVXONFZULNA-ZETCQYMHSA-N 0 0 189.255 0.864 10 0 ACAERN CC[C@@H]1COC[C@@H]1[N@H+](C)CC(=O)[O-] 687970038 573632095 /nfs/dbraw/zinc/63/20/95/573632095.db2.gz ANYNHDLTYCZVEP-SFYZADRCSA-N 0 0 187.239 0.428 10 0 ACAERN COc1ccc(CNC(=O)NO)cc1 198407914 573632128 /nfs/dbraw/zinc/63/21/28/573632128.db2.gz WEFBAOPSMONZGZ-UHFFFAOYSA-N 0 0 196.206 0.884 10 0 ACAERN CC(=O)CCNC(=O)c1ccoc1 716036265 573632130 /nfs/dbraw/zinc/63/21/30/573632130.db2.gz DYMPVPOUWYZBIB-UHFFFAOYSA-N 0 0 181.191 0.989 10 0 ACAERN C[C@@H]1COCC2(COCOC2)[C@@H]1O 238459097 573631362 /nfs/dbraw/zinc/63/13/62/573631362.db2.gz XYDQSGJYCGVMEZ-HTQZYQBOSA-N 0 0 188.223 0.004 10 0 ACAERN NOC/C=C\c1cccnc1 146089497 573631380 /nfs/dbraw/zinc/63/13/80/573631380.db2.gz WULLUBMFLPXPSS-RQOWECAXSA-N 0 0 150.181 0.985 10 0 ACAERN C[NH2+][C@@H]1CCC[C@H]1n1c(=O)[n-][nH]c1=O 716028455 573631406 /nfs/dbraw/zinc/63/14/06/573631406.db2.gz SUKKLDXTODWNSC-PHDIDXHHSA-N 0 0 198.226 0.002 10 0 ACAERN COC(=O)[C@H](C(=O)N(C)C)C(C)C 258825929 573631407 /nfs/dbraw/zinc/63/14/07/573631407.db2.gz VMIAXWRVMHVQKC-ZETCQYMHSA-N 0 0 187.239 0.520 10 0 ACAERN C[C@@H]1[C@H]([NH3+])CO[P@@](=O)([O-])[C@@H]1F 238460072 573631426 /nfs/dbraw/zinc/63/14/26/573631426.db2.gz DYXRVMDAHQNLIH-WDCZJNDASA-N 0 0 183.119 0.461 10 0 ACAERN O=Cc1ncccc1OCCCO 308409637 573631434 /nfs/dbraw/zinc/63/14/34/573631434.db2.gz NQMVQEYFIAYVBW-UHFFFAOYSA-N 0 0 181.191 0.655 10 0 ACAERN COCCC(=O)C1=C(O)CCC1 43651281 573631435 /nfs/dbraw/zinc/63/14/35/573631435.db2.gz QWDOYTQSURQHEY-ZETCQYMHSA-N 0 0 170.208 0.961 10 0 ACAERN COC(=O)C[C@@H]1CS[C@@H](C)[C@@H]1O 259535159 573631441 /nfs/dbraw/zinc/63/14/41/573631441.db2.gz FRRXBMGFMQEURB-BBVRLYRLSA-N 0 0 190.264 0.662 10 0 ACAERN C[C@H]1CCC[C@@](NO)(C(N)=O)C1 238454722 573631465 /nfs/dbraw/zinc/63/14/65/573631465.db2.gz FTZXMYHBYPTPNW-XPUUQOCRSA-N 0 0 172.228 0.399 10 0 ACAERN C[C@@H]1C[C@H](O)CC[S@@]1=O 238454800 573631478 /nfs/dbraw/zinc/63/14/78/573631478.db2.gz QVDQSBLRGUFCIC-KCRUCZTKSA-N 0 0 148.227 0.278 10 0 ACAERN CC(=O)C1=NN(C(C)=O)C[C@@H]1C 238459587 573631484 /nfs/dbraw/zinc/63/14/84/573631484.db2.gz YYKFGIXORUHTOC-YFKPBYRVSA-N 0 0 168.196 0.430 10 0 ACAERN COCO[C@H]1CCCO[C@H]1CCO 393544281 573631488 /nfs/dbraw/zinc/63/14/88/573631488.db2.gz DYHJKTJCDZQIGY-IUCAKERBSA-N 0 0 190.239 0.537 10 0 ACAERN CCOC(C)(C)C[C@@H]([NH2+]C)C(=O)[O-] 259143841 573631505 /nfs/dbraw/zinc/63/15/05/573631505.db2.gz VXJTVXONFZULNA-SSDOTTSWSA-N 0 0 189.255 0.864 10 0 ACAERN C[C@@H](O)[C@H]([NH3+])c1cc(N)ccc1N 238454635 573631518 /nfs/dbraw/zinc/63/15/18/573631518.db2.gz RGLQYEOCFPLYEG-ANLVUFKYSA-N 0 0 181.239 0.232 10 0 ACAERN [NH3+][C@@H]1CCC[C@@]2(C1)C[C@H]2C(=O)[O-] 258504687 573631562 /nfs/dbraw/zinc/63/15/62/573631562.db2.gz LAELWUKMSHQEJB-BKPPORCPSA-N 0 0 169.224 0.979 10 0 ACAERN CN1CCC[C@H]1c1nc(N)no1 258073822 573631567 /nfs/dbraw/zinc/63/15/67/573631567.db2.gz QMMSYFYMIZRLDP-YFKPBYRVSA-N 0 0 168.200 0.419 10 0 ACAERN CN1C(=O)CCCN1CC(C)(C)O 257834231 573631577 /nfs/dbraw/zinc/63/15/77/573631577.db2.gz KQNMBOXUPXKVTJ-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN COC(=O)c1cc2c(o1)CNC[C@H]2O 259533528 573631672 /nfs/dbraw/zinc/63/16/72/573631672.db2.gz FNGBBCMSATYXRB-ZCFIWIBFSA-N 0 0 197.190 0.203 10 0 ACAERN CCN(CC)C(=O)Cn1nncc1C 96573659 573631675 /nfs/dbraw/zinc/63/16/75/573631675.db2.gz PEFLWLLLHVCVGA-UHFFFAOYSA-N 0 0 196.254 0.455 10 0 ACAERN C[C@H]1CC(C)(C)C(=O)NC1=O 238460070 573631691 /nfs/dbraw/zinc/63/16/91/573631691.db2.gz DOOBBUHMPJSSRA-YFKPBYRVSA-N 0 0 155.197 0.695 10 0 ACAERN O[C@]1(Cc2nccs2)CCOC1 86826601 573631754 /nfs/dbraw/zinc/63/17/54/573631754.db2.gz FLSSCKIYBUNHDB-QMMMGPOBSA-N 0 0 185.248 0.837 10 0 ACAERN Cc1c(Cl)c(=O)[nH]c2[nH]c(=O)[nH]c12 238459928 573631763 /nfs/dbraw/zinc/63/17/63/573631763.db2.gz JKNYLOHNNAVOTB-UHFFFAOYSA-N 0 0 199.597 0.506 10 0 ACAERN CC(=O)COC(=O)C1(CCO)CC1 393544059 573631776 /nfs/dbraw/zinc/63/17/76/573631776.db2.gz AVMITTPKGZBMJW-UHFFFAOYSA-N 0 0 186.207 0.281 10 0 ACAERN Cc1c[nH]c(=O)n1C 96578172 573631786 /nfs/dbraw/zinc/63/17/86/573631786.db2.gz XPCSTLGFZSTVNZ-UHFFFAOYSA-N 0 0 112.132 0.022 10 0 ACAERN Cc1cc(CCO)nc(CCO)c1 238477680 573631793 /nfs/dbraw/zinc/63/17/93/573631793.db2.gz DGIGSXMAEVQZAR-UHFFFAOYSA-N 0 0 181.235 0.460 10 0 ACAERN CC[C@@H]1COC[C@H]1[N@H+](C)CC(=O)[O-] 687970034 573631804 /nfs/dbraw/zinc/63/18/04/573631804.db2.gz ANYNHDLTYCZVEP-HTQZYQBOSA-N 0 0 187.239 0.428 10 0 ACAERN C/C=C/C(=O)O[C@H](C(N)=O)C(C)C 393586108 573631813 /nfs/dbraw/zinc/63/18/13/573631813.db2.gz SQZAYBYMGAESSJ-ZJELKQJVSA-N 0 0 185.223 0.616 10 0 ACAERN CC(C)=Cc1nnc([C@@H](N)[C@@H](C)O)o1 238460109 573631829 /nfs/dbraw/zinc/63/18/29/573631829.db2.gz YYKFOWQMPFVMFH-SVRRBLITSA-N 0 0 197.238 0.873 10 0 ACAERN COC(=O)[C@@H](O)c1cc(O)ccc1O 258072764 573631838 /nfs/dbraw/zinc/63/18/38/573631838.db2.gz MJPZYWHGWWXJOA-QMMMGPOBSA-N 0 0 198.174 0.304 10 0 ACAERN CC[C@H](C[NH2+][C@H](CC)C(=O)[O-])OC 393544105 573631874 /nfs/dbraw/zinc/63/18/74/573631874.db2.gz CCDLHHHGSAHZLA-HTQZYQBOSA-N 0 0 189.255 0.864 10 0 ACAERN OCC/C=C\[C@H]1CCOC1 258073570 573631900 /nfs/dbraw/zinc/63/19/00/573631900.db2.gz FLEKHJOXXTWVQK-CJKINAQCSA-N 0 0 142.198 0.962 10 0 ACAERN CC1=CNC(=O)[C@]12C[C@@H](C)CC(=O)N2 238454772 573631933 /nfs/dbraw/zinc/63/19/33/573631933.db2.gz OPTQLCCWWKBGLV-WKEGUHRASA-N 0 0 194.234 0.305 10 0 ACAERN C[C@@H]1CO[C@@]2(OCC(C)(C)[C@@H]2O)O1 238459629 573631947 /nfs/dbraw/zinc/63/19/47/573631947.db2.gz XXUWXAXNBADCMQ-FJXKBIBVSA-N 0 0 188.223 0.493 10 0 ACAERN CCO[N-]C(=O)C([NH3+])(CC)CC 86814079 573631976 /nfs/dbraw/zinc/63/19/76/573631976.db2.gz XTULYGPVVRSFTF-UHFFFAOYSA-N 0 0 174.244 0.572 10 0 ACAERN CC(C)n1nccc1[C@@H]1COC[C@@H]1O 687963965 573631981 /nfs/dbraw/zinc/63/19/81/573631981.db2.gz BWCZVBODHNNVKP-WPRPVWTQSA-N 0 0 196.250 0.939 10 0 ACAERN Cc1nnc(-c2ccncc2)c(N)n1 259143965 573631983 /nfs/dbraw/zinc/63/19/83/573631983.db2.gz KBEHNICVWWLCSX-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CO[C@@H]1OCCC[C@@H]1O 107505097 573631988 /nfs/dbraw/zinc/63/19/88/573631988.db2.gz YLRJHOZUCLPMAY-NTSWFWBYSA-N 0 0 132.159 0.130 10 0 ACAERN CCOC(=O)SC[C@@H]([NH3+])C(=O)[O-] 238293125 573635113 /nfs/dbraw/zinc/63/51/13/573635113.db2.gz GDYRVOLPHUETCH-SCSAIBSYSA-N 0 0 193.224 0.288 10 0 ACAERN C[C@@H]1[C@H](O)C=CC(C)(C)[C@@H]1O 238461296 573634359 /nfs/dbraw/zinc/63/43/59/573634359.db2.gz WAWQTRYTBGRIKT-BWZBUEFSSA-N 0 0 156.225 0.940 10 0 ACAERN O=C1NC[C@H]2CC[C@H]2N1 257834820 573634365 /nfs/dbraw/zinc/63/43/65/573634365.db2.gz LOOYJSCPDBISIP-RFZPGFLSSA-N 0 0 126.159 0.078 10 0 ACAERN C[C@@H](O)[C@H](N)c1nnc(C2CC2)o1 238461206 573634396 /nfs/dbraw/zinc/63/43/96/573634396.db2.gz MOGXUUFLJMAYDM-XINAWCOVSA-N 0 0 183.211 0.328 10 0 ACAERN C[C@@H](O)CN1N[C@](C)(C2CC2)CC1=O 257834463 573634415 /nfs/dbraw/zinc/63/44/15/573634415.db2.gz IIKGHKGCCUEICG-XCBNKYQSSA-N 0 0 198.266 0.273 10 0 ACAERN CO[C@@H]1Oc2cccnc2N(C)C1=O 259535796 573634433 /nfs/dbraw/zinc/63/44/33/573634433.db2.gz QQVHEJKHTCVXOK-SECBINFHSA-N 0 0 194.190 0.409 10 0 ACAERN COC(=O)c1c(C)nn2cc[nH]c12 259616778 573634445 /nfs/dbraw/zinc/63/44/45/573634445.db2.gz FMRRPVDFCZXXGR-UHFFFAOYSA-N 0 0 179.179 0.757 10 0 ACAERN CCOC[C@H]1CCCN1C(N)=O 238292595 573634463 /nfs/dbraw/zinc/63/44/63/573634463.db2.gz ZRHBOWICALWORL-SSDOTTSWSA-N 0 0 172.228 0.566 10 0 ACAERN C[C@]1(O)CC[C@@]2(CCCNC2=O)O1 238460864 573634469 /nfs/dbraw/zinc/63/44/69/573634469.db2.gz XNATVVASEJTGQW-RKDXNWHRSA-N 0 0 185.223 0.154 10 0 ACAERN CC(C)(C)[C@@H]1CC(=O)N(CCO)N1 257834908 573634485 /nfs/dbraw/zinc/63/44/85/573634485.db2.gz KTHILTVBJGRTII-ZETCQYMHSA-N 0 0 186.255 0.130 10 0 ACAERN O=C1OCc2cnoc21 257834855 573634508 /nfs/dbraw/zinc/63/45/08/573634508.db2.gz LQVBEPGSFOCJJO-UHFFFAOYSA-N 0 0 125.083 0.345 10 0 ACAERN O=C1NC[C@@H](C[C@H]2CCCOC2)O1 258073390 573634534 /nfs/dbraw/zinc/63/45/34/573634534.db2.gz AZUCUQVVTMRPDC-HTQZYQBOSA-N 0 0 185.223 0.912 10 0 ACAERN O[C@H]1COC[C@H]1C1CC1 687964596 573635121 /nfs/dbraw/zinc/63/51/21/573635121.db2.gz DGSMXHAIGYAGEK-BQBZGAKWSA-N 0 0 128.171 0.404 10 0 ACAERN C[C@]1(O)CC[C@]2(CCCNC2=O)O1 238460999 573634584 /nfs/dbraw/zinc/63/45/84/573634584.db2.gz XNATVVASEJTGQW-BDAKNGLRSA-N 0 0 185.223 0.154 10 0 ACAERN CC(C)n1nccc1[C@@H]1COC[C@H]1O 687963963 573634608 /nfs/dbraw/zinc/63/46/08/573634608.db2.gz BWCZVBODHNNVKP-WCBMZHEXSA-N 0 0 196.250 0.939 10 0 ACAERN OCC/C=C\[C@@H]1CCOC1 258073572 573634663 /nfs/dbraw/zinc/63/46/63/573634663.db2.gz FLEKHJOXXTWVQK-XKKRXVNHSA-N 0 0 142.198 0.962 10 0 ACAERN C[N@@H+]1CC[C@H](CC(F)F)[C@H](O)C1 259535745 573634678 /nfs/dbraw/zinc/63/46/78/573634678.db2.gz BLJIKYVZJXAMOP-RNFRBKRXSA-N 0 0 179.210 0.954 10 0 ACAERN Nc1nnc2n1CCC(F)(F)C2 257834899 573634701 /nfs/dbraw/zinc/63/47/01/573634701.db2.gz KSSPUCSVUGHOEU-UHFFFAOYSA-N 0 0 174.154 0.442 10 0 ACAERN C[C@H](O)c1ccccc1[C@@H]([NH3+])C(=O)[O-] 259538421 573634771 /nfs/dbraw/zinc/63/47/71/573634771.db2.gz UTZRIZVOMRRORB-IMTBSYHQSA-N 0 0 195.218 0.824 10 0 ACAERN C[C@H]1OCC[C@@H]1CN1CC(=O)CC1=O 235621417 573634776 /nfs/dbraw/zinc/63/47/76/573634776.db2.gz OFPMTOXJXQRIJJ-HTQZYQBOSA-N 0 0 197.234 0.213 10 0 ACAERN COC[C@H]1CCN1C(=O)NCCF 308409741 573634784 /nfs/dbraw/zinc/63/47/84/573634784.db2.gz NXCBSJAGSIPBRS-SSDOTTSWSA-N 0 0 190.218 0.386 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(F)cn1 96554695 573634809 /nfs/dbraw/zinc/63/48/09/573634809.db2.gz CKRBICSUOGUFGL-MRVPVSSYSA-N 0 0 184.170 0.479 10 0 ACAERN OCCCc1ncc2c(n1)CCOC2 257835012 573634912 /nfs/dbraw/zinc/63/49/12/573634912.db2.gz KMAJJXMBOHMRJX-UHFFFAOYSA-N 0 0 194.234 0.474 10 0 ACAERN C[C@H]1C(=O)OC(C)(C)[C@H]1O 238461094 573634918 /nfs/dbraw/zinc/63/49/18/573634918.db2.gz UTUCFVPOIPOGBD-UHNVWZDZSA-N 0 0 144.170 0.319 10 0 ACAERN CCn1nc2c(c1N)CN(C)CC2 257834862 573634955 /nfs/dbraw/zinc/63/49/55/573634955.db2.gz KRQWVQWOSHGEHR-UHFFFAOYSA-N 0 0 180.255 0.473 10 0 ACAERN C[C@]1(C(=O)[O-])CC[NH2+]C[C@@H]1F 238460510 573634964 /nfs/dbraw/zinc/63/49/64/573634964.db2.gz IBQYFZXBBRPEOM-FSPLSTOPSA-N 0 0 161.176 0.409 10 0 ACAERN CS[C@@H](C)CC[NH2+]CC(=O)[O-] 130642480 573634970 /nfs/dbraw/zinc/63/49/70/573634970.db2.gz AWIMWQDBNWKUJZ-LURJTMIESA-N 0 0 177.269 0.802 10 0 ACAERN C[C@H](O)CN1N[C@](C)(C2CC2)CC1=O 257834464 573634978 /nfs/dbraw/zinc/63/49/78/573634978.db2.gz IIKGHKGCCUEICG-XVKPBYJWSA-N 0 0 198.266 0.273 10 0 ACAERN O=C1NC[C@@H]2CC[C@H]2N1 257834819 573634986 /nfs/dbraw/zinc/63/49/86/573634986.db2.gz LOOYJSCPDBISIP-CRCLSJGQSA-N 0 0 126.159 0.078 10 0 ACAERN O=C1NC[C@@H]2CC[C@@H]2N1 257834822 573634996 /nfs/dbraw/zinc/63/49/96/573634996.db2.gz LOOYJSCPDBISIP-WHFBIAKZSA-N 0 0 126.159 0.078 10 0 ACAERN OCc1cc(CC2CCOCC2)n[nH]1 259145880 573634998 /nfs/dbraw/zinc/63/49/98/573634998.db2.gz HPBUBRHZXZYEQI-UHFFFAOYSA-N 0 0 196.250 0.871 10 0 ACAERN C[C@H](O)CN1N[C@@](C)(C2CC2)CC1=O 257834462 573635045 /nfs/dbraw/zinc/63/50/45/573635045.db2.gz IIKGHKGCCUEICG-OIBJUYFYSA-N 0 0 198.266 0.273 10 0 ACAERN COC(=O)c1coc(CNC(C)C)n1 35744357 573635058 /nfs/dbraw/zinc/63/50/58/573635058.db2.gz NUWWGAXMUJFVSE-UHFFFAOYSA-N 0 0 198.222 0.959 10 0 ACAERN O=C1NC[C@H]2CC[C@@H]2N1 257834821 573635095 /nfs/dbraw/zinc/63/50/95/573635095.db2.gz LOOYJSCPDBISIP-UHNVWZDZSA-N 0 0 126.159 0.078 10 0 ACAERN C[N@@H+]1CC[C@H](CC(F)F)[C@@H](O)C1 259535752 573635107 /nfs/dbraw/zinc/63/51/07/573635107.db2.gz BLJIKYVZJXAMOP-RQJHMYQMSA-N 0 0 179.210 0.954 10 0 ACAERN CCOn1nnc2cc(C=O)ccc21 75580079 573635111 /nfs/dbraw/zinc/63/51/11/573635111.db2.gz CNAKXHLUHRFZJE-UHFFFAOYSA-N 0 0 191.190 0.692 10 0 ACAERN O[C@@H](Cc1nccs1)c1nc[nH]n1 86827293 573636555 /nfs/dbraw/zinc/63/65/55/573636555.db2.gz QMMJLBDTUVBVAG-YFKPBYRVSA-N 0 0 196.235 0.537 10 0 ACAERN C[Si]1(C)C[C@H]([NH3+])[C@H](C(=O)[O-])C1 238460690 573636595 /nfs/dbraw/zinc/63/65/95/573636595.db2.gz YYVMUVMMAUQTFR-RITPCOANSA-N 0 0 173.288 0.737 10 0 ACAERN COCO[C@H]1CCCO[C@@H]1CCO 393544277 573636614 /nfs/dbraw/zinc/63/66/14/573636614.db2.gz DYHJKTJCDZQIGY-DTWKUNHWSA-N 0 0 190.239 0.537 10 0 ACAERN N[C@H](F)C1=CCOCC1 257834823 573636636 /nfs/dbraw/zinc/63/66/36/573636636.db2.gz LOPOQIKYWVIMKB-LURJTMIESA-N 0 0 131.150 0.587 10 0 ACAERN CN(C)c1ccc2[nH]c(CO)nc2n1 86830559 573636640 /nfs/dbraw/zinc/63/66/40/573636640.db2.gz ITJSQGFITLFWLF-UHFFFAOYSA-N 0 0 192.222 0.516 10 0 ACAERN CC[C@@H](C[NH2+][C@@H](CC)C(=O)[O-])OC 393544110 573635879 /nfs/dbraw/zinc/63/58/79/573635879.db2.gz CCDLHHHGSAHZLA-YUMQZZPRSA-N 0 0 189.255 0.864 10 0 ACAERN C[C@@H]1C[C@H]1OCCO 238461180 573635880 /nfs/dbraw/zinc/63/58/80/573635880.db2.gz GAUCVTNYVVPFFM-PHDIDXHHSA-N 0 0 116.160 0.404 10 0 ACAERN CO/C=C1\CN2C(=O)NC[C@@]2(C)C1 393544155 573635945 /nfs/dbraw/zinc/63/59/45/573635945.db2.gz CJFLCWPMLKXEEU-WILPJHFFSA-N 0 0 182.223 0.704 10 0 ACAERN C[NH2+][C@H]1CCC[C@H]1n1c(=O)[n-][nH]c1=O 716028453 573636009 /nfs/dbraw/zinc/63/60/09/573636009.db2.gz SUKKLDXTODWNSC-NTSWFWBYSA-N 0 0 198.226 0.002 10 0 ACAERN c1ccc(CCc2cn[nH]n2)nc1 107549946 573636047 /nfs/dbraw/zinc/63/60/47/573636047.db2.gz LODJUOSEFATXIR-UHFFFAOYSA-N 0 0 174.207 0.985 10 0 ACAERN CCCCNC(=O)Cn1nncc1C 96567294 573636087 /nfs/dbraw/zinc/63/60/87/573636087.db2.gz LEDUEEOFYKLJQS-UHFFFAOYSA-N 0 0 196.254 0.503 10 0 ACAERN C[Si]1(C)C[C@@H]([NH3+])[C@@H](C(=O)[O-])C1 238460511 573636162 /nfs/dbraw/zinc/63/61/62/573636162.db2.gz YYVMUVMMAUQTFR-NTSWFWBYSA-N 0 0 173.288 0.737 10 0 ACAERN Nc1ncnc2c1nc1n2CCS1 75581221 573636169 /nfs/dbraw/zinc/63/61/69/573636169.db2.gz OSRFOAFYPXWGCW-UHFFFAOYSA-N 0 0 193.235 0.514 10 0 ACAERN CC(C)n1nccc1[C@H]1COC[C@H]1O 687963956 573636199 /nfs/dbraw/zinc/63/61/99/573636199.db2.gz BWCZVBODHNNVKP-PSASIEDQSA-N 0 0 196.250 0.939 10 0 ACAERN Cc1nn(-c2ccncn2)c(N)c1C 86829403 573636211 /nfs/dbraw/zinc/63/62/11/573636211.db2.gz XOXLDDSEAZIIFF-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@@H]1C(=O)CCC(=O)N1C 238461247 573636230 /nfs/dbraw/zinc/63/62/30/573636230.db2.gz FARCGISCEKXPEP-RXMQYKEDSA-N 0 0 141.170 0.196 10 0 ACAERN COCCc1nc(C[C@H](C)O)co1 258073694 573636288 /nfs/dbraw/zinc/63/62/88/573636288.db2.gz QKXXZLPKPYOZEO-ZETCQYMHSA-N 0 0 185.223 0.787 10 0 ACAERN COC(=O)[C@@H](CO)c1cccc(O)c1 258074368 573636302 /nfs/dbraw/zinc/63/63/02/573636302.db2.gz IVDQDMIXTUDNID-VIFPVBQESA-N 0 0 196.202 0.641 10 0 ACAERN C[C@]1(C(=O)[O-])C[NH2+]CC[C@H]1F 238461170 573636356 /nfs/dbraw/zinc/63/63/56/573636356.db2.gz GMDHJLQRFGHHJO-VDTYLAMSSA-N 0 0 161.176 0.409 10 0 ACAERN O[C@H]1COC[C@@H]1C1CC1 687964651 573636365 /nfs/dbraw/zinc/63/63/65/573636365.db2.gz DGSMXHAIGYAGEK-RQJHMYQMSA-N 0 0 128.171 0.404 10 0 ACAERN CCN1CCC(=O)N1CC(C)(C)O 257834936 573636432 /nfs/dbraw/zinc/63/64/32/573636432.db2.gz KUQNVLAPLJKUKH-UHFFFAOYSA-N 0 0 186.255 0.227 10 0 ACAERN COc1ccn2cc(CCO)nc2c1 259535836 573636433 /nfs/dbraw/zinc/63/64/33/573636433.db2.gz BLVIPNVTHFQBKC-UHFFFAOYSA-N 0 0 192.218 0.878 10 0 ACAERN NOCc1ccccc1OC1COC1 258072772 573636440 /nfs/dbraw/zinc/63/64/40/573636440.db2.gz MJQZXJIEAGBSLU-UHFFFAOYSA-N 0 0 195.218 0.855 10 0 ACAERN CC(C)(C)n1nc2c(c1N)CNC2 257834935 573636442 /nfs/dbraw/zinc/63/64/42/573636442.db2.gz KUNRYBVYEPBGQS-UHFFFAOYSA-N 0 0 180.255 0.824 10 0 ACAERN Cc1cnn(-c2ccncn2)c1 86829411 573636451 /nfs/dbraw/zinc/63/64/51/573636451.db2.gz DZGJZEZPJUSOJU-UHFFFAOYSA-N 0 0 160.180 0.971 10 0 ACAERN CCOC(=O)c1onc(C=O)c1C 259616856 573636476 /nfs/dbraw/zinc/63/64/76/573636476.db2.gz FMYBYUCUOJSHNG-UHFFFAOYSA-N 0 0 183.163 0.972 10 0 ACAERN O[C@H](Cc1nccs1)c1nc[nH]n1 86827294 573636481 /nfs/dbraw/zinc/63/64/81/573636481.db2.gz QMMJLBDTUVBVAG-RXMQYKEDSA-N 0 0 196.235 0.537 10 0 ACAERN C[N@@H+]1CC[C@@H](CC(F)F)[C@@H](O)C1 259535729 573636534 /nfs/dbraw/zinc/63/65/34/573636534.db2.gz BLJIKYVZJXAMOP-BQBZGAKWSA-N 0 0 179.210 0.954 10 0 ACAERN Cn1c(C(=O)[O-])cc2oc(C[NH3+])cc21 257844993 573637910 /nfs/dbraw/zinc/63/79/10/573637910.db2.gz NJUQYBYKFCXUJT-UHFFFAOYSA-N 0 0 194.190 0.928 10 0 ACAERN Cc1cccc[n+]1/C=C/C(=O)[O-] 238461115 573637922 /nfs/dbraw/zinc/63/79/22/573637922.db2.gz ZKPGKHZQAXTJMG-FNORWQNLSA-O 0 0 164.184 0.838 10 0 ACAERN Cc1cc(-n2nccc2N)nc(C)n1 86829381 573637216 /nfs/dbraw/zinc/63/72/16/573637216.db2.gz ALBLQKXOXZSRRN-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN C[C@@]1(O)C=C2CCC(=O)N2CC1 238460575 573637235 /nfs/dbraw/zinc/63/72/35/573637235.db2.gz FGCOADZEZNWPAG-VIFPVBQESA-N 0 0 167.208 0.647 10 0 ACAERN O[C@@H]1CCc2ncsc2C1 211970700 573637257 /nfs/dbraw/zinc/63/72/57/573637257.db2.gz KVDKTHMRKCIHHS-RXMQYKEDSA-N 0 0 155.222 0.993 10 0 ACAERN Nc1ccnn1-c1ccncn1 86829379 573637277 /nfs/dbraw/zinc/63/72/77/573637277.db2.gz SQBFKEYJNXUENH-UHFFFAOYSA-N 0 0 161.168 0.245 10 0 ACAERN C[C@H](c1ccc(N)cc1)[C@@H]([NH3+])C(=O)[O-] 75596528 573637287 /nfs/dbraw/zinc/63/72/87/573637287.db2.gz GDONYMSSHOXKOE-HZGVNTEJSA-N 0 0 194.234 0.784 10 0 ACAERN C[C@@](N)(F)C1CCS(=O)(=O)CC1 257845091 573637376 /nfs/dbraw/zinc/63/73/76/573637376.db2.gz NLQVCCYYYUYZAC-ZETCQYMHSA-N 0 0 195.259 0.456 10 0 ACAERN COc1cccc(CNCNN)c1 259148381 573637435 /nfs/dbraw/zinc/63/74/35/573637435.db2.gz SBSGOKFQXPCULJ-UHFFFAOYSA-N 0 0 181.239 0.206 10 0 ACAERN Cc1c(C=O)cnn1-c1ccncn1 86829362 573637457 /nfs/dbraw/zinc/63/74/57/573637457.db2.gz DKVXLQSYGGXLLJ-UHFFFAOYSA-N 0 0 188.190 0.783 10 0 ACAERN CCn1ncnc1[C@H](NC)C(F)F 393545531 573637469 /nfs/dbraw/zinc/63/74/69/573637469.db2.gz DSVGQIINSSNZEL-RXMQYKEDSA-N 0 0 190.197 0.824 10 0 ACAERN C[C@H]1CCC[C@H]1C(=O)CO 238460848 573637475 /nfs/dbraw/zinc/63/74/75/573637475.db2.gz UKXWVOPQUHMVFC-NKWVEPMBSA-N 0 0 142.198 0.984 10 0 ACAERN NS(=O)(=O)CC1CCSCC1 257844990 573637580 /nfs/dbraw/zinc/63/75/80/573637580.db2.gz CURCSTCRZGZRJS-UHFFFAOYSA-N 0 0 195.309 0.418 10 0 ACAERN Cc1cc(-n2ncnc2N)nc(C)n1 86829460 573637604 /nfs/dbraw/zinc/63/76/04/573637604.db2.gz KNEBIGGWKKBJTM-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN C/C=C/CN1CCO[C@@H](CO)C1 86831805 573637673 /nfs/dbraw/zinc/63/76/73/573637673.db2.gz SAQDXIYFZSQDLB-GKQMSVHHSA-N 0 0 171.240 0.256 10 0 ACAERN CC[C@@](C)(O)C(=O)[C@](C)(O)CC 224919511 573637686 /nfs/dbraw/zinc/63/76/86/573637686.db2.gz QEFJXRCRDXVKKJ-RKDXNWHRSA-N 0 0 174.240 0.878 10 0 ACAERN CC(C)=CCCNN[C@H](C)C(N)=O 393586198 573637687 /nfs/dbraw/zinc/63/76/87/573637687.db2.gz TURWJVHCXJDZIT-MRVPVSSYSA-N 0 0 185.271 0.311 10 0 ACAERN CON(C)c1ccc(N)c(N)n1 86829756 573637718 /nfs/dbraw/zinc/63/77/18/573637718.db2.gz RYXUKEWRUHKCSL-UHFFFAOYSA-N 0 0 168.200 0.244 10 0 ACAERN Nc1ccc(=S)[nH]c1N 86830253 573637727 /nfs/dbraw/zinc/63/77/27/573637727.db2.gz ZROZQWDWKAZOSE-UHFFFAOYSA-N 0 0 141.199 0.909 10 0 ACAERN Cc1cccnc1[C@@H]1CNC(=O)C1 238461130 573637747 /nfs/dbraw/zinc/63/77/47/573637747.db2.gz ZTQRRWZZEGMJSF-QMMMGPOBSA-N 0 0 176.219 0.994 10 0 ACAERN CNNc1ccncn1 221764031 573637758 /nfs/dbraw/zinc/63/77/58/573637758.db2.gz QUMUOQYSVQTRPS-UHFFFAOYSA-N 0 0 124.147 0.023 10 0 ACAERN CC(=O)C1(F)CCS(=O)(=O)CC1 257845078 573637770 /nfs/dbraw/zinc/63/77/70/573637770.db2.gz NLKPBHBOKALBSU-UHFFFAOYSA-N 0 0 194.227 0.492 10 0 ACAERN CC1=CS(=O)(=O)[C@H](C)[C@@H]1O 238461165 573637781 /nfs/dbraw/zinc/63/77/81/573637781.db2.gz PCFJPILETGVDNR-PHDIDXHHSA-N 0 0 162.210 0.068 10 0 ACAERN C[Si]1(C)C[C@@H]([NH3+])[C@H](C(=O)[O-])C1 238460533 573637805 /nfs/dbraw/zinc/63/78/05/573637805.db2.gz YYVMUVMMAUQTFR-PHDIDXHHSA-N 0 0 173.288 0.737 10 0 ACAERN CCc1cc(N)nn1-c1ccncn1 86829464 573637820 /nfs/dbraw/zinc/63/78/20/573637820.db2.gz PBZVVBXKVZSKFI-UHFFFAOYSA-N 0 0 189.222 0.807 10 0 ACAERN C[C@@H]1[C@H](O)C(=O)CC1(C)C 238460938 573637832 /nfs/dbraw/zinc/63/78/32/573637832.db2.gz LUFABYJQLHGTKS-VDTYLAMSSA-N 0 0 142.198 0.982 10 0 ACAERN CNC(=O)Nc1cc(C)[nH]n1 96715510 573637849 /nfs/dbraw/zinc/63/78/49/573637849.db2.gz WMGKLUCJEYOMTQ-UHFFFAOYSA-N 0 0 154.173 0.469 10 0 ACAERN C[Si]1(C)C[C@H](C(=O)[O-])[C@@H]([NH3+])C1 238460660 573637866 /nfs/dbraw/zinc/63/78/66/573637866.db2.gz YYVMUVMMAUQTFR-WDSKDSINSA-N 0 0 173.288 0.737 10 0 ACAERN CCNC(=O)c1nccn1C 83794725 573637869 /nfs/dbraw/zinc/63/78/69/573637869.db2.gz CXKJFNZJMZOTPU-UHFFFAOYSA-N 0 0 153.185 0.170 10 0 ACAERN CCC(CC)N(O)C(N)=O 82408958 573640097 /nfs/dbraw/zinc/64/00/97/573640097.db2.gz GFXXWGLUQLCETJ-UHFFFAOYSA-N 0 0 146.190 0.945 10 0 ACAERN Nc1nc2c(Cl)nnnc2s1 259538629 573640110 /nfs/dbraw/zinc/64/01/10/573640110.db2.gz BQDIRSWFTGREJF-UHFFFAOYSA-N 0 0 187.615 0.717 10 0 ACAERN C[C@@H]1Oc2nc(=O)n(C)c(N)c2[C@H]1C 75597930 573640162 /nfs/dbraw/zinc/64/01/62/573640162.db2.gz GGUYHWGXCSUQDD-WHFBIAKZSA-N 0 0 195.222 0.247 10 0 ACAERN C[C@]1(O)N=C(c2ccccc2)C[C@H]1O 238462020 573640255 /nfs/dbraw/zinc/64/02/55/573640255.db2.gz SFJBIWNGSAVAKW-GHMZBOCLSA-N 0 0 191.230 0.949 10 0 ACAERN Cc1ccnc2nc(=S)[nH]n12 148947495 573640292 /nfs/dbraw/zinc/64/02/92/573640292.db2.gz YJRRWJRVQFNMQK-UHFFFAOYSA-N 0 0 166.209 0.721 10 0 ACAERN C[C@@]12CC(=O)[C@@](C)(O1)[C@@H]1O[C@@H]12 238461602 573640304 /nfs/dbraw/zinc/64/03/04/573640304.db2.gz HFFYGGGEQCPORQ-FKSUSPILSA-N 0 0 154.165 0.274 10 0 ACAERN c1noc2c1CNC2 82411857 573640343 /nfs/dbraw/zinc/64/03/43/573640343.db2.gz HAZALSHZRRFSQT-UHFFFAOYSA-N 0 0 110.116 0.278 10 0 ACAERN CNc1ccc2[nH]c(CO)nc2n1 86830945 573640369 /nfs/dbraw/zinc/64/03/69/573640369.db2.gz RBEAHEHGINKSHH-UHFFFAOYSA-N 0 0 178.195 0.492 10 0 ACAERN O=C1CCCN[C@]12CCSC2 257844998 573640393 /nfs/dbraw/zinc/64/03/93/573640393.db2.gz CUYRFAYIWFYLEA-QMMMGPOBSA-N 0 0 171.265 0.815 10 0 ACAERN C[C@H]1CN(C)[C@@H](C)C1=O 238461912 573640450 /nfs/dbraw/zinc/64/04/50/573640450.db2.gz LWKBNDUQVZPXBZ-WDSKDSINSA-N 0 0 127.187 0.526 10 0 ACAERN C[C@@H]1Oc2nc(=O)n(C)c(N)c2[C@@H]1C 75597931 573640451 /nfs/dbraw/zinc/64/04/51/573640451.db2.gz GGUYHWGXCSUQDD-UHNVWZDZSA-N 0 0 195.222 0.247 10 0 ACAERN C[C@@H](c1ccc(N)cc1)[C@@H]([NH3+])C(=O)[O-] 75596527 573640458 /nfs/dbraw/zinc/64/04/58/573640458.db2.gz GDONYMSSHOXKOE-IMTBSYHQSA-N 0 0 194.234 0.784 10 0 ACAERN C[C@@H](O)c1nc2nc(N)ccc2[nH]1 86830805 573640473 /nfs/dbraw/zinc/64/04/73/573640473.db2.gz RLZNHEFYKPEXJD-SCSAIBSYSA-N 0 0 178.195 0.593 10 0 ACAERN Nc1ccc2[nH]c(C=O)nc2n1 86830960 573640483 /nfs/dbraw/zinc/64/04/83/573640483.db2.gz WQNVKUQIHVTFQQ-UHFFFAOYSA-N 0 0 162.152 0.353 10 0 ACAERN CCOC(=O)C(C)(C)CNC=O 238294271 573640586 /nfs/dbraw/zinc/64/05/86/573640586.db2.gz FKCGKSNFGYMDTD-UHFFFAOYSA-N 0 0 173.212 0.322 10 0 ACAERN CCOc1ccc2[nH]c(=O)[nH]c2n1 86830502 573640609 /nfs/dbraw/zinc/64/06/09/573640609.db2.gz KGOIJLLECSQNTH-UHFFFAOYSA-N 0 0 179.179 0.650 10 0 ACAERN CC(C)(CO)c1ccc(N)cn1 224470358 573640617 /nfs/dbraw/zinc/64/06/17/573640617.db2.gz VMGTVUPHYQWBGW-UHFFFAOYSA-N 0 0 166.224 0.934 10 0 ACAERN C[C@@H]1CCCC[C@@]1(O)C(=O)CO 238461774 573640633 /nfs/dbraw/zinc/64/06/33/573640633.db2.gz PCCBDBVNXDTXHT-APPZFPTMSA-N 0 0 172.224 0.489 10 0 ACAERN Nc1ccc2c(c1)S(=O)(=O)CCN2 259145723 573640769 /nfs/dbraw/zinc/64/07/69/573640769.db2.gz HLKJLCAAPKMQFI-UHFFFAOYSA-N 0 0 198.247 0.468 10 0 ACAERN COC(=O)CCCNc1ccncn1 259538637 573640795 /nfs/dbraw/zinc/64/07/95/573640795.db2.gz SJMLYNNDRYBGRZ-UHFFFAOYSA-N 0 0 195.222 0.842 10 0 ACAERN Cc1cnn(-c2ccc(N)c(N)n2)c1 86830113 573640822 /nfs/dbraw/zinc/64/08/22/573640822.db2.gz MWWDYHPROKHGTJ-UHFFFAOYSA-N 0 0 189.222 0.740 10 0 ACAERN O=Cc1cc2c([nH]1)C(=O)NC2 82408542 573640864 /nfs/dbraw/zinc/64/08/64/573640864.db2.gz WYHSUPTUTAFBES-UHFFFAOYSA-N 0 0 150.137 0.071 10 0 ACAERN Nc1cncc(CN2CCOC2=O)c1 257838551 573643580 /nfs/dbraw/zinc/64/35/80/573643580.db2.gz LISZECHUAHIUDB-UHFFFAOYSA-N 0 0 193.206 0.616 10 0 ACAERN CCON(C)C(=O)c1cncnc1N 308653320 573643584 /nfs/dbraw/zinc/64/35/84/573643584.db2.gz MJCLVLDCNPFTOR-UHFFFAOYSA-N 0 0 196.210 0.082 10 0 ACAERN C[C@]1(O)O[C@@H]2CCC[C@@H]2C1=O 238462538 573642909 /nfs/dbraw/zinc/64/29/09/573642909.db2.gz SKGJZPRGLRVTQR-BBVRLYRLSA-N 0 0 156.181 0.463 10 0 ACAERN COC(=O)CC[C@@H]1CCC1=O 259536463 573642937 /nfs/dbraw/zinc/64/29/37/573642937.db2.gz FWPZAQXZJRSUDD-LURJTMIESA-N 0 0 156.181 0.919 10 0 ACAERN C[C@@H]1C[C@H]1c1noc([C@H](N)CO)n1 83805642 573643009 /nfs/dbraw/zinc/64/30/09/573643009.db2.gz VKAPNDXBCRGIGK-HSUXUTPPSA-N 0 0 183.211 0.185 10 0 ACAERN Cc1c(N)nc([C@H]2C[C@@H]2C)[nH]c1=O 83805911 573643034 /nfs/dbraw/zinc/64/30/34/573643034.db2.gz ZGHZHOWUENLFKJ-NJGYIYPDSA-N 0 0 179.223 0.784 10 0 ACAERN NNc1nc2ccc(Cl)cn2n1 259537835 573643066 /nfs/dbraw/zinc/64/30/66/573643066.db2.gz QSYCNRQKUBEGNG-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN C=C=C[C@@H](O)[C@@H](C)O 238463874 573643096 /nfs/dbraw/zinc/64/30/96/573643096.db2.gz AUNNHCAKQWSVNY-PHDIDXHHSA-N 0 0 114.144 0.069 10 0 ACAERN C[C@@](CO)(CON)c1cccc(F)c1 257838322 573643097 /nfs/dbraw/zinc/64/30/97/573643097.db2.gz JFHRIEPOBAHSOP-SNVBAGLBSA-N 0 0 199.225 0.966 10 0 ACAERN Cc1nc(CN[C@H]2C[C@@H]2C)no1 235624307 573643103 /nfs/dbraw/zinc/64/31/03/573643103.db2.gz FFLXBVMUXCOFNX-FSPLSTOPSA-N 0 0 167.212 0.876 10 0 ACAERN C[S@](=O)c1nc(N)c2c(n1)CCC2 75600025 573643123 /nfs/dbraw/zinc/64/31/23/573643123.db2.gz XJOQJYSFYXTWLL-CYBMUJFWSA-N 0 0 197.263 0.285 10 0 ACAERN CC1(C)CO[C@H](F)CN1 257838593 573643131 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/nfs/dbraw/zinc/65/90/27/573659027.db2.gz IKZQPHRARCXBJP-POYBYMJQSA-N 0 0 194.238 0.384 10 0 ACAERN COc1ncnc(C)c1CCO 78135434 573659035 /nfs/dbraw/zinc/65/90/35/573659035.db2.gz YRGIIMSDOYREQH-UHFFFAOYSA-N 0 0 168.196 0.328 10 0 ACAERN CC1=CC[C@H](C(=O)[O-])[C@@H](C)[NH2+]1 238471648 573659037 /nfs/dbraw/zinc/65/90/37/573659037.db2.gz OKIZXGSDPLXYOX-RQJHMYQMSA-N 0 0 155.197 0.973 10 0 ACAERN O=C([O-])[C@]1(O)CCCC[N@@H+]2CCC[C@@H]21 257843465 573659046 /nfs/dbraw/zinc/65/90/46/573659046.db2.gz KUVDJTXUQRMRRG-SCZZXKLOSA-N 0 0 199.250 0.450 10 0 ACAERN O=C1CN=C2[C@@H](O)CCCN12 258509270 573659062 /nfs/dbraw/zinc/65/90/62/573659062.db2.gz LEYNFHWDDZSWOX-YFKPBYRVSA-N 0 0 154.169 0.416 10 0 ACAERN CNc1ncnnc1-c1ccccn1 259153563 573659077 /nfs/dbraw/zinc/65/90/77/573659077.db2.gz KOJMDUHBQDTBTC-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN CNc1cc(N2CCC(=O)C2)ncn1 258846813 573659084 /nfs/dbraw/zinc/65/90/84/573659084.db2.gz BCMFUHVVNBERKH-UHFFFAOYSA-N 0 0 192.222 0.298 10 0 ACAERN Nc1noc(Cc2csc(N)n2)n1 83812109 573659159 /nfs/dbraw/zinc/65/91/59/573659159.db2.gz MLONEYXCFGQSQX-UHFFFAOYSA-N 0 0 197.223 0.281 10 0 ACAERN NOCC(=O)OC1CCCC1 107834002 573659182 /nfs/dbraw/zinc/65/91/82/573659182.db2.gz ZKVBKBQPOBQLMU-UHFFFAOYSA-N 0 0 159.185 0.363 10 0 ACAERN C[C@H]1C(=O)[C@H]2CCCCN2C1=O 238471999 573659195 /nfs/dbraw/zinc/65/91/95/573659195.db2.gz SDCCTFHXSKLYKR-NKWVEPMBSA-N 0 0 167.208 0.586 10 0 ACAERN C[C@H](F)[C@@H](C[NH3+])C(=O)[O-] 257842290 573659200 /nfs/dbraw/zinc/65/92/00/573659200.db2.gz OOOLDBVVPIIOOI-IUYQGCFVSA-N 0 0 135.138 0.004 10 0 ACAERN CCN1N=CC(=O)C1C 257843136 573659219 /nfs/dbraw/zinc/65/92/19/573659219.db2.gz OZKILHDBRBRMEQ-UHFFFAOYSA-N 0 0 126.159 0.917 10 0 ACAERN C[C@H]1C[C@@H](C)N(C)C1=O 149636520 573659258 /nfs/dbraw/zinc/65/92/58/573659258.db2.gz ZBLCKMSVDNMPLC-NTSWFWBYSA-N 0 0 127.187 0.873 10 0 ACAERN CN1CC(=O)c2cc(N)sc2C1 75639629 573659267 /nfs/dbraw/zinc/65/92/67/573659267.db2.gz GYNUOCRCXYNDMX-UHFFFAOYSA-N 0 0 182.248 0.958 10 0 ACAERN C[C@H]1[C@H]([NH3+])CCc2nc(C(=O)[O-])cn21 107825685 573659336 /nfs/dbraw/zinc/65/93/36/573659336.db2.gz SJYZLXXSXOPENG-NTSWFWBYSA-N 0 0 195.222 0.416 10 0 ACAERN CC(=O)c1nn(C)c2c1CCOCC2 257842827 573659339 /nfs/dbraw/zinc/65/93/39/573659339.db2.gz MUDBKPVXCIXJKK-UHFFFAOYSA-N 0 0 194.234 0.738 10 0 ACAERN C[C@H]1NCC(=O)N2CCCC[C@H]12 258509149 573659343 /nfs/dbraw/zinc/65/93/43/573659343.db2.gz CZDLQVIUQSPJAC-HTQZYQBOSA-N 0 0 168.240 0.359 10 0 ACAERN CC(C)(Cn1cnnc1)OCCO 393546443 573659354 /nfs/dbraw/zinc/65/93/54/573659354.db2.gz HKMMEWIOJXWCGP-UHFFFAOYSA-N 0 0 185.227 0.066 10 0 ACAERN C[C@@H](F)[C@@H](C[NH3+])C(=O)[O-] 257842291 573659362 /nfs/dbraw/zinc/65/93/62/573659362.db2.gz OOOLDBVVPIIOOI-QWWZWVQMSA-N 0 0 135.138 0.004 10 0 ACAERN CN(c1ccccc1F)C(CO)CO 258849870 573659397 /nfs/dbraw/zinc/65/93/97/573659397.db2.gz YPXORKXKMIGHOQ-UHFFFAOYSA-N 0 0 199.225 0.615 10 0 ACAERN C[C@@](O)(c1nnc(N)o1)C(F)(F)F 238471640 573659403 /nfs/dbraw/zinc/65/94/03/573659403.db2.gz SBQISEQIXURYJS-SCSAIBSYSA-N 0 0 197.116 0.422 10 0 ACAERN O=C([O-])[C@@]1(O)CCCC[N@@H+]2CCC[C@H]21 257843466 573659422 /nfs/dbraw/zinc/65/94/22/573659422.db2.gz KUVDJTXUQRMRRG-WCBMZHEXSA-N 0 0 199.250 0.450 10 0 ACAERN CCCOC(=O)[C@@H]1NCCS1 144589087 573659429 /nfs/dbraw/zinc/65/94/29/573659429.db2.gz FDEOGTDKAICKAC-ZCFIWIBFSA-N 0 0 175.253 0.602 10 0 ACAERN CC[C@H]1CC(=O)N(CCC(C)=O)N1C 257842485 573659451 /nfs/dbraw/zinc/65/94/51/573659451.db2.gz KPBCFSIMKRTTCB-VIFPVBQESA-N 0 0 198.266 0.823 10 0 ACAERN [NH3+][C@H]1C[C@@H](F)Cn2cc(C(=O)[O-])nc21 107823157 573659461 /nfs/dbraw/zinc/65/94/61/573659461.db2.gz ISIZFEIRYMQLCU-UHNVWZDZSA-N 0 0 199.185 0.323 10 0 ACAERN CC(=O)[C@@H](C)[NH+]1CCC(C(=O)[O-])CC1 107840242 573659475 /nfs/dbraw/zinc/65/94/75/573659475.db2.gz SFZXZJAHDXEUPZ-SSDOTTSWSA-N 0 0 199.250 0.761 10 0 ACAERN Cc1[nH]nc2ncc(CO)cc12 238472870 573659479 /nfs/dbraw/zinc/65/94/79/573659479.db2.gz GMKULCBHEPDBGZ-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN NCc1nc2ccc(F)cn2n1 107829819 573659503 /nfs/dbraw/zinc/65/95/03/573659503.db2.gz CWDRXPLOPVSULU-UHFFFAOYSA-N 0 0 166.159 0.327 10 0 ACAERN CC[C@H](C(=O)[O-])[N@@H+]1CCN[C@H](C)C1 83814758 573659507 /nfs/dbraw/zinc/65/95/07/573659507.db2.gz MWKRFKHBRZBPER-HTQZYQBOSA-N 0 0 186.255 0.143 10 0 ACAERN CC1=CCC[C@H](C(=O)NCCO)C1 224505870 573659510 /nfs/dbraw/zinc/65/95/10/573659510.db2.gz YCLVXZQPNWQVKA-VIFPVBQESA-N 0 0 183.251 0.841 10 0 ACAERN Cc1ccc(CO)c([C@@H]([NH3+])C(=O)[O-])c1 238472006 573659549 /nfs/dbraw/zinc/65/95/49/573659549.db2.gz PTBGPDOHTNKSDO-SECBINFHSA-N 0 0 195.218 0.572 10 0 ACAERN Cc1ccc2nn(CCO)nc2c1 107839166 573659577 /nfs/dbraw/zinc/65/95/77/573659577.db2.gz VLRNKDDECRQMGF-UHFFFAOYSA-N 0 0 177.207 0.732 10 0 ACAERN [NH3+]Cc1nn(C2CCCC2)c(=O)[n-]1 259617599 573659618 /nfs/dbraw/zinc/65/96/18/573659618.db2.gz FBAWZIWXWRWUDG-UHFFFAOYSA-N 0 0 182.227 0.558 10 0 ACAERN CCN(C)C(=O)[C@H](CO)C(C)C 258850640 573659620 /nfs/dbraw/zinc/65/96/20/573659620.db2.gz UNOZWIBCALQXIZ-MRVPVSSYSA-N 0 0 173.256 0.729 10 0 ACAERN C[C@@H](F)[C@H](C[NH3+])C(=O)[O-] 257842287 573659622 /nfs/dbraw/zinc/65/96/22/573659622.db2.gz OOOLDBVVPIIOOI-DMTCNVIQSA-N 0 0 135.138 0.004 10 0 ACAERN C[C@]12CC(=O)[C@@H]3O[C@@]31CC[C@@H]2O 238471625 573659668 /nfs/dbraw/zinc/65/96/68/573659668.db2.gz IVTQLXIADWRIGH-MAUMQABQSA-N 0 0 168.192 0.258 10 0 ACAERN O=c1cc([O-])nc(Br)[n-]1 257842830 573659670 /nfs/dbraw/zinc/65/96/70/573659670.db2.gz MUKNAMAGJPUWNB-UHFFFAOYSA-N 0 0 190.984 0.650 10 0 ACAERN C[C@]12CC[C@@H]3NC(=O)O[C@@]31CCC2=O 238472938 573659690 /nfs/dbraw/zinc/65/96/90/573659690.db2.gz AFFAZOQDONLLRI-QUNWWBBNSA-N 0 0 195.218 0.997 10 0 ACAERN O=Cc1cnc2c(C3CC3)nnn2c1 257842771 573658974 /nfs/dbraw/zinc/65/89/74/573658974.db2.gz MROVDPGJTRDHQQ-UHFFFAOYSA-N 0 0 188.190 0.814 10 0 ACAERN CCCCN1C[C@@H](CO)COC1=O 259153685 573662626 /nfs/dbraw/zinc/66/26/26/573662626.db2.gz BVDLLBQAIXAMPB-QMMMGPOBSA-N 0 0 187.239 0.847 10 0 ACAERN COC(=O)[C@@H]1[C@@H](OC)[C@@H]1C1CC1 259544038 573662640 /nfs/dbraw/zinc/66/26/40/573662640.db2.gz GQVOKHQCEZUWGN-CSMHCCOUSA-N 0 0 170.208 0.830 10 0 ACAERN C[C@H](O)[C@@H](O)CNc1ccccc1 238471419 573662652 /nfs/dbraw/zinc/66/26/52/573662652.db2.gz IDGRPVTWCDVVAT-WPRPVWTQSA-N 0 0 181.235 0.840 10 0 ACAERN [NH3+][C@@H]1C[C@H](F)Cn2cc(C(=O)[O-])nc21 107823166 573662658 /nfs/dbraw/zinc/66/26/58/573662658.db2.gz ISIZFEIRYMQLCU-CRCLSJGQSA-N 0 0 199.185 0.323 10 0 ACAERN C[C@H](O)CN(O)C(=O)OC(C)(C)C 257842772 573662674 /nfs/dbraw/zinc/66/26/74/573662674.db2.gz MRSUTUUYNBIFJW-LURJTMIESA-N 0 0 191.227 0.994 10 0 ACAERN C[C@H]1C=CCO[C@H]1CO 144619353 573662706 /nfs/dbraw/zinc/66/27/06/573662706.db2.gz DKQILNMBYZPNCG-BQBZGAKWSA-N 0 0 128.171 0.570 10 0 ACAERN CC1=C(C)C(=O)NC(=O)[C@H](C)[C@@H](C)N1 238471577 573662721 /nfs/dbraw/zinc/66/27/21/573662721.db2.gz MWOAGWAKAFPPOX-IYSWYEEDSA-N 0 0 196.250 0.551 10 0 ACAERN OCCn1nc2ccc(F)cc2n1 107839038 573662731 /nfs/dbraw/zinc/66/27/31/573662731.db2.gz YZXOPGQCZWXBBF-UHFFFAOYSA-N 0 0 181.170 0.563 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]CC[C@H]1CCF 259543096 573662761 /nfs/dbraw/zinc/66/27/61/573662761.db2.gz BWJWHMJGRYZXIS-RNFRBKRXSA-N 0 0 175.203 0.656 10 0 ACAERN C[C@H]1C2CC[NH+](CC2)[C@H]1C(=O)[O-] 238472930 573662785 /nfs/dbraw/zinc/66/27/85/573662785.db2.gz OPIZXUSJRBVJLA-POYBYMJQSA-N 0 0 169.224 0.801 10 0 ACAERN CC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])C1 107840306 573662789 /nfs/dbraw/zinc/66/27/89/573662789.db2.gz HZELWFZTZJIQGC-APPZFPTMSA-N 0 0 199.250 0.761 10 0 ACAERN CC1=CC[C@@H](C(=O)[O-])[C@@H](C)[NH2+]1 238471666 573662796 /nfs/dbraw/zinc/66/27/96/573662796.db2.gz OKIZXGSDPLXYOX-RNFRBKRXSA-N 0 0 155.197 0.973 10 0 ACAERN CC(C)OCCc1nc(CN)no1 308665370 573662878 /nfs/dbraw/zinc/66/28/78/573662878.db2.gz SDYIDOFSRQVPMI-UHFFFAOYSA-N 0 0 185.227 0.496 10 0 ACAERN CNC(=O)CC1=CC[N@H+](C)CC1 144517797 573662964 /nfs/dbraw/zinc/66/29/64/573662964.db2.gz IAAJUXRYNVHZMH-UHFFFAOYSA-N 0 0 168.240 0.384 10 0 ACAERN Cc1cnc(C)c(NCCC(N)=O)n1 83812789 573662966 /nfs/dbraw/zinc/66/29/66/573662966.db2.gz IIJLSWAECGVUHP-UHFFFAOYSA-N 0 0 194.238 0.381 10 0 ACAERN Cc1cc(N)c2c(=O)[nH]nc-2[nH]1 238472989 573663528 /nfs/dbraw/zinc/66/35/28/573663528.db2.gz PEGTXTVEEUHPKV-UHFFFAOYSA-N 0 0 164.168 0.093 10 0 ACAERN C[C@@H]1[C@@H]([NH3+])CCc2nc(C(=O)[O-])cn21 107825693 573662983 /nfs/dbraw/zinc/66/29/83/573662983.db2.gz SJYZLXXSXOPENG-RITPCOANSA-N 0 0 195.222 0.416 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]CC[C@H]1CCF 259543100 573662995 /nfs/dbraw/zinc/66/29/95/573662995.db2.gz BWJWHMJGRYZXIS-RQJHMYQMSA-N 0 0 175.203 0.656 10 0 ACAERN COC(=O)c1cc(C)nn1C1COC1 259544059 573663037 /nfs/dbraw/zinc/66/30/37/573663037.db2.gz GREIBIGYYDTLCV-UHFFFAOYSA-N 0 0 196.206 0.549 10 0 ACAERN C[C@@H](O)CN1O[C@@](C)(C2CC2)CC1=O 257842940 573663045 /nfs/dbraw/zinc/66/30/45/573663045.db2.gz KUDFDVIERCBUDO-GMSGAONNSA-N 0 0 199.250 0.700 10 0 ACAERN COC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 107840293 573663081 /nfs/dbraw/zinc/66/30/81/573663081.db2.gz DYEXYPWBVWLZCI-SSDOTTSWSA-N 0 0 173.212 0.387 10 0 ACAERN CCc1nc2ncccn2c1N 107842049 573663116 /nfs/dbraw/zinc/66/31/16/573663116.db2.gz PNKMKAIIWBHPQP-UHFFFAOYSA-N 0 0 162.196 0.874 10 0 ACAERN O=c1[nH]c2cccc(O)c2n1CCO 258084135 573663120 /nfs/dbraw/zinc/66/31/20/573663120.db2.gz MYTZXJQPIUTVDZ-UHFFFAOYSA-N 0 0 194.190 0.028 10 0 ACAERN C[C@@H]1C[C@H]([NH3+])c2nc(C(=O)[O-])cn2C1 107827142 573663152 /nfs/dbraw/zinc/66/31/52/573663152.db2.gz FGUZLBSJBFUUHA-RITPCOANSA-N 0 0 195.222 0.621 10 0 ACAERN Cc1cnc(C)c(N[C@H](C)C(N)=O)n1 83812786 573663156 /nfs/dbraw/zinc/66/31/56/573663156.db2.gz CHXKLMJDXOVGEG-ZCFIWIBFSA-N 0 0 194.238 0.379 10 0 ACAERN CO[C@H]1CCCn2nc(CN)nc21 107829287 573663165 /nfs/dbraw/zinc/66/31/65/573663165.db2.gz RNQZGJLYQMEHCX-LURJTMIESA-N 0 0 182.227 0.218 10 0 ACAERN C[C@H]1C[N@H+](C[C@@H](C)C(=O)[O-])CCN1 83814504 573663177 /nfs/dbraw/zinc/66/31/77/573663177.db2.gz KWLKRVFSTINKEZ-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN C[C@@H]1Nc2nc(N)nc(N)c2N[C@@H]1C 144619294 573663223 /nfs/dbraw/zinc/66/32/23/573663223.db2.gz JSCPIPXAKRECOM-DMTCNVIQSA-N 0 0 194.242 0.255 10 0 ACAERN Nc1ccc(-c2nc(N)no2)c(O)c1 83812116 573663317 /nfs/dbraw/zinc/66/33/17/573663317.db2.gz LPSGLFQAPISUTH-UHFFFAOYSA-N 0 0 192.178 0.607 10 0 ACAERN COC(=O)CCn1cnc(C)c1 215577418 573663400 /nfs/dbraw/zinc/66/34/00/573663400.db2.gz BXAKIVVMPUHZHY-UHFFFAOYSA-N 0 0 168.196 0.755 10 0 ACAERN COCCOC(=O)[C@@H]1CCC[C@@H]1O 308416494 573663470 /nfs/dbraw/zinc/66/34/70/573663470.db2.gz NJPVVTMYUGORIH-SFYZADRCSA-N 0 0 188.223 0.337 10 0 ACAERN Cn1ccc(CNc2ccncn2)n1 124828869 573663512 /nfs/dbraw/zinc/66/35/12/573663512.db2.gz FPGWSWGRVMLMNO-UHFFFAOYSA-N 0 0 189.222 0.822 10 0 ACAERN COc1cccc(C(=O)N(C)C)c1N 83824742 573665138 /nfs/dbraw/zinc/66/51/38/573665138.db2.gz XUPZPHRBWSYRKS-UHFFFAOYSA-N 0 0 194.234 0.979 10 0 ACAERN CC(C)Oc1cc(N)ncn1 83824665 573665201 /nfs/dbraw/zinc/66/52/01/573665201.db2.gz RZQZQGKGRZQCNR-UHFFFAOYSA-N 0 0 153.185 0.846 10 0 ACAERN CNc1cc(N(C)C)nc(N)n1 83823879 573665207 /nfs/dbraw/zinc/66/52/07/573665207.db2.gz BZNCVTVRCUWEKN-UHFFFAOYSA-N 0 0 167.216 0.167 10 0 ACAERN Cc1ccnc2[nH]cc(CC(N)=O)c12 238474384 573665209 /nfs/dbraw/zinc/66/52/09/573665209.db2.gz NOLBAQZOHPJXLX-UHFFFAOYSA-N 0 0 189.218 0.899 10 0 ACAERN O=C1OCCN1[C@H]1CCCC[C@@H]1O 144506940 573665269 /nfs/dbraw/zinc/66/52/69/573665269.db2.gz UNYBMCAGQXTKIQ-YUMQZZPRSA-N 0 0 185.223 0.742 10 0 ACAERN C[C@@]1(C(F)(F)F)OC(N)=NC1=O 238475402 573665275 /nfs/dbraw/zinc/66/52/75/573665275.db2.gz DYXRGCHAZMUWLP-SCSAIBSYSA-N 0 0 182.101 0.179 10 0 ACAERN NS(=O)(=O)CC(=O)C1CCCC1 259546014 573665310 /nfs/dbraw/zinc/66/53/10/573665310.db2.gz CDVYLOHGZSJKIS-UHFFFAOYSA-N 0 0 191.252 0.034 10 0 ACAERN OC/C=C/c1ccncn1 78885481 573665339 /nfs/dbraw/zinc/66/53/39/573665339.db2.gz FSTKBDCCNONHDS-OWOJBTEDSA-N 0 0 136.154 0.482 10 0 ACAERN CC(C)Nc1cc(N)ncn1 83823761 573665365 /nfs/dbraw/zinc/66/53/65/573665365.db2.gz ROEHWJIWUAUADO-UHFFFAOYSA-N 0 0 152.201 0.879 10 0 ACAERN C[NH+]1CC(CC(F)F)(C(=O)[O-])C1 259546071 573665386 /nfs/dbraw/zinc/66/53/86/573665386.db2.gz CEEPDCFZQJJAAI-UHFFFAOYSA-N 0 0 179.166 0.658 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@H]1Cc2ccccc21 144563276 573665415 /nfs/dbraw/zinc/66/54/15/573665415.db2.gz QCGRIZXEUQDXOQ-DTWKUNHWSA-N 0 0 177.203 0.738 10 0 ACAERN CCC[C@H]1CN(C)C(=O)C(=O)N1C 258859511 573665430 /nfs/dbraw/zinc/66/54/30/573665430.db2.gz RDGGZSRPQMIOBB-ZETCQYMHSA-N 0 0 184.239 0.086 10 0 ACAERN CCOC(=O)CC[C@H]1OCC[C@@H]1O 259546047 573665433 /nfs/dbraw/zinc/66/54/33/573665433.db2.gz GWKHWZOUGLPQLT-JGVFFNPUSA-N 0 0 188.223 0.480 10 0 ACAERN CCCCCn1nnnc1N 83824651 573665435 /nfs/dbraw/zinc/66/54/35/573665435.db2.gz ZASACYUOFWMFOK-UHFFFAOYSA-N 0 0 155.205 0.446 10 0 ACAERN Cc1cc(N(C)CCO)cnc1N 107846387 573665448 /nfs/dbraw/zinc/66/54/48/573665448.db2.gz NGXYAEBLYVNMGR-UHFFFAOYSA-N 0 0 181.239 0.401 10 0 ACAERN CCC[NH2+]C[C@H](O)CCC(=O)[O-] 258855392 573665450 /nfs/dbraw/zinc/66/54/50/573665450.db2.gz BQYRKHIPOQPAAS-SSDOTTSWSA-N 0 0 175.228 0.212 10 0 ACAERN CNc1ncc(F)c(NC)n1 83823862 573665475 /nfs/dbraw/zinc/66/54/75/573665475.db2.gz YSDCXPJZGUNYNN-UHFFFAOYSA-N 0 0 156.164 0.699 10 0 ACAERN Nc1nnnn1-c1cccc(F)c1 83824434 573665479 /nfs/dbraw/zinc/66/54/79/573665479.db2.gz XQHFQQUFNFBQTI-UHFFFAOYSA-N 0 0 179.158 0.384 10 0 ACAERN CNc1nc(N)n(-c2ccccc2)n1 83824284 573665494 /nfs/dbraw/zinc/66/54/94/573665494.db2.gz QLGBWJHRQSPZAA-UHFFFAOYSA-N 0 0 189.222 0.891 10 0 ACAERN C[C@H](O)[C@@H]1CCCCOC1=O 238474622 573665519 /nfs/dbraw/zinc/66/55/19/573665519.db2.gz GYHRDUQYTHMRJW-BQBZGAKWSA-N 0 0 158.197 0.711 10 0 ACAERN OCCC1(c2ccncc2)COC1 258859207 573665525 /nfs/dbraw/zinc/66/55/25/573665525.db2.gz RBPMVUSSWFTYSL-UHFFFAOYSA-N 0 0 179.219 0.732 10 0 ACAERN CO[C@]12C[C@@H](CO)C=C[C@H]1COC2=O 144508827 573665549 /nfs/dbraw/zinc/66/55/49/573665549.db2.gz HFGLIENLLAUQEO-OYNCUSHFSA-N 0 0 198.218 0.113 10 0 ACAERN NN[C@H](N)c1cccc(F)c1 259546183 573665557 /nfs/dbraw/zinc/66/55/57/573665557.db2.gz UIROPSOZZBUIOW-ZETCQYMHSA-N 0 0 155.176 0.246 10 0 ACAERN C=COCCN1CC[NH2+][C@@H]1C 238474274 573665592 /nfs/dbraw/zinc/66/55/92/573665592.db2.gz SRJDBQJKGLEJQB-QMMMGPOBSA-N 0 0 156.229 0.398 10 0 ACAERN COc1ccc(N)c(NCCO)c1 83823509 573665622 /nfs/dbraw/zinc/66/56/22/573665622.db2.gz KHCSEHFQANHPRA-UHFFFAOYSA-N 0 0 182.223 0.682 10 0 ACAERN Cc1cc(N)[nH+]cc1N(C)CC(=O)[O-] 107846122 573665631 /nfs/dbraw/zinc/66/56/31/573665631.db2.gz UASHWTDCJDDBAY-UHFFFAOYSA-N 0 0 195.222 0.493 10 0 ACAERN O=C1CCN(CCCO)N1C1CCC1 257844670 573665660 /nfs/dbraw/zinc/66/56/60/573665660.db2.gz LFAWWLNFHFQTPR-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN CC(=O)[C@H]1OCC[C@H](C)O1 238474234 573665666 /nfs/dbraw/zinc/66/56/66/573665666.db2.gz KXSKZEFIRUCUNI-FSPLSTOPSA-N 0 0 144.170 0.727 10 0 ACAERN NC(=O)CC[C@H]1CCCCCC(=O)N1 215316213 573665668 /nfs/dbraw/zinc/66/56/68/573665668.db2.gz QREASPHNVOWVBF-MRVPVSSYSA-N 0 0 198.266 0.701 10 0 ACAERN C[C@H]1CCC(=O)C[S@@]1=O 238474720 573665673 /nfs/dbraw/zinc/66/56/73/573665673.db2.gz JRHWDUNITWTKSC-CDUCUWFYSA-N 0 0 146.211 0.487 10 0 ACAERN O=C1CON=C(c2cccs2)N1 144602619 573667536 /nfs/dbraw/zinc/66/75/36/573667536.db2.gz RORUZVBIRGZTOL-UHFFFAOYSA-N 0 0 182.204 0.556 10 0 ACAERN CCOc1nc(NC)nc(N(C)C)n1 83823775 573667538 /nfs/dbraw/zinc/66/75/38/573667538.db2.gz XKARAULXJNAVCV-UHFFFAOYSA-N 0 0 197.242 0.378 10 0 ACAERN CCONC(=O)N1CC[C@H]1COC 308416328 573667547 /nfs/dbraw/zinc/66/75/47/573667547.db2.gz QZERKVCCHUUMOX-ZETCQYMHSA-N 0 0 188.227 0.368 10 0 ACAERN COc1ccc2c(N)ccc(=O)n2c1 259546131 573667567 /nfs/dbraw/zinc/66/75/67/573667567.db2.gz CERAITMVVNODIV-UHFFFAOYSA-N 0 0 190.202 0.890 10 0 ACAERN O[C@@H]1CC[C@@H]2OC=N[C@@H]2C1 257844274 573667605 /nfs/dbraw/zinc/66/76/05/573667605.db2.gz AFXTYHQMXNLONV-QYNIQEEDSA-N 0 0 141.170 0.327 10 0 ACAERN C[C@H](O)C(=O)Nc1cc[nH]c1 258859664 573667620 /nfs/dbraw/zinc/66/76/20/573667620.db2.gz OJMLCUAIFPGTLP-YFKPBYRVSA-N 0 0 154.169 0.334 10 0 ACAERN CC[C@H]1C(=O)N=C(NC)NC1=O 83824000 573667621 /nfs/dbraw/zinc/66/76/21/573667621.db2.gz LQLARNNIPSJFBU-UHFFFAOYSA-N 0 0 169.184 0.085 10 0 ACAERN Nc1nc(N)n(-c2ccc(F)cc2)n1 83824663 573667653 /nfs/dbraw/zinc/66/76/53/573667653.db2.gz LEKVZXNQWZRWPS-UHFFFAOYSA-N 0 0 193.185 0.571 10 0 ACAERN CNc1cc(OC)nc(N)n1 83823851 573667675 /nfs/dbraw/zinc/66/76/75/573667675.db2.gz QIPHXCYAHUWWLX-UHFFFAOYSA-N 0 0 154.173 0.109 10 0 ACAERN CCNCc1ncn(CCOCC)n1 126743979 573667693 /nfs/dbraw/zinc/66/76/93/573667693.db2.gz HOIYIZVOBSPPAU-UHFFFAOYSA-N 0 0 198.270 0.424 10 0 ACAERN Cc1nc(=O)c2ns[nH]c-2c1C 238475290 573667073 /nfs/dbraw/zinc/66/70/73/573667073.db2.gz NNPXQAPEMVKOMO-UHFFFAOYSA-N 0 0 181.220 0.996 10 0 ACAERN c1cnc(NCc2c[nH]cn2)cn1 83824179 573667081 /nfs/dbraw/zinc/66/70/81/573667081.db2.gz FRCIXMCGIWWQDJ-UHFFFAOYSA-N 0 0 175.195 0.812 10 0 ACAERN CCCNc1nc(N)ns1 83823539 573667131 /nfs/dbraw/zinc/66/71/31/573667131.db2.gz KUFJNLDVQZICPK-UHFFFAOYSA-N 0 0 158.230 0.942 10 0 ACAERN CC(=O)O[C@H]1CCC(=O)N[C@H]1C 238474306 573667133 /nfs/dbraw/zinc/66/71/33/573667133.db2.gz WEADQYSKEMOQMJ-FSPLSTOPSA-N 0 0 171.196 0.217 10 0 ACAERN O=C1N[C@H](CO)[C@H]2CC3(CC3)C[C@@H]12 144500483 573667258 /nfs/dbraw/zinc/66/72/58/573667258.db2.gz KXAKLWJWYMPRRS-XLPZGREQSA-N 0 0 181.235 0.284 10 0 ACAERN COC(=O)[C@]1(O)CCCSCC1 259545868 573667291 /nfs/dbraw/zinc/66/72/91/573667291.db2.gz CDANSNBBICPJAK-QMMMGPOBSA-N 0 0 190.264 0.808 10 0 ACAERN OCc1cccc(CC2(O)CC2)c1O 258075648 573667300 /nfs/dbraw/zinc/66/73/00/573667300.db2.gz MOKPRRJGPQJQNQ-UHFFFAOYSA-N 0 0 194.230 0.952 10 0 ACAERN CC(C)[N@H+](CCO)Cc1cnc(N)o1 308660894 573667340 /nfs/dbraw/zinc/66/73/40/573667340.db2.gz PUKZNRUABCAKCQ-UHFFFAOYSA-N 0 0 199.254 0.460 10 0 ACAERN Nc1ccc(N[C@@H]2CCOC2)nc1 83824159 573667353 /nfs/dbraw/zinc/66/73/53/573667353.db2.gz MZZAJIWNAITONI-MRVPVSSYSA-N 0 0 179.223 0.865 10 0 ACAERN CCC[NH2+]C[C@@H](O)CCC(=O)[O-] 258855399 573667356 /nfs/dbraw/zinc/66/73/56/573667356.db2.gz BQYRKHIPOQPAAS-ZETCQYMHSA-N 0 0 175.228 0.212 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)C[C@H]2[C@H](C)O 238476174 573667379 /nfs/dbraw/zinc/66/73/79/573667379.db2.gz QLQBEQFUHDEPJN-BQBZGAKWSA-N 0 0 179.219 0.704 10 0 ACAERN COc1nc(C)nc(N)c1C 83824672 573667388 /nfs/dbraw/zinc/66/73/88/573667388.db2.gz WVPOPXDNRGABBK-UHFFFAOYSA-N 0 0 153.185 0.684 10 0 ACAERN Cn1c(C[NH+]2CCC2)ccc1C(=O)[O-] 257846570 573667414 /nfs/dbraw/zinc/66/74/14/573667414.db2.gz NTHLDIFPCCDYPR-UHFFFAOYSA-N 0 0 194.234 0.929 10 0 ACAERN CC1(C)CCc2c1[nH]c(=O)[nH]c2=O 86869165 573667416 /nfs/dbraw/zinc/66/74/16/573667416.db2.gz YBBPGOZRSOUIOO-UHFFFAOYSA-N 0 0 180.207 0.287 10 0 ACAERN C=CCn1cnc2ncnc(N)c21 144608547 573667428 /nfs/dbraw/zinc/66/74/28/573667428.db2.gz JIZGQRRYTLKKDH-UHFFFAOYSA-N 0 0 175.195 0.595 10 0 ACAERN CCOc1nc(NC)nc(NC)n1 83823774 573667435 /nfs/dbraw/zinc/66/74/35/573667435.db2.gz YCOKTOFAUPOPLS-UHFFFAOYSA-N 0 0 183.215 0.354 10 0 ACAERN Nc1cc([C@H](C[NH3+])C(=O)[O-])ccc1F 259545326 573667443 /nfs/dbraw/zinc/66/74/43/573667443.db2.gz VKPWFHXBXHBPDA-LURJTMIESA-N 0 0 198.197 0.535 10 0 ACAERN CCn1nc(C)c(N)c1NCCO 83823708 573667505 /nfs/dbraw/zinc/66/75/05/573667505.db2.gz OZXUMZUHNOLBDC-UHFFFAOYSA-N 0 0 184.243 0.198 10 0 ACAERN C[C@@]1(C(=O)CN)CCCC[NH2+]1 259154434 573667799 /nfs/dbraw/zinc/66/77/99/573667799.db2.gz HACYMCZRCNATFZ-QMMMGPOBSA-N 0 0 156.229 0.046 10 0 ACAERN Nc1cn(-c2ccncc2)cnc1=O 257844095 573667825 /nfs/dbraw/zinc/66/78/25/573667825.db2.gz CTALLVPQVUUQOW-UHFFFAOYSA-N 0 0 188.190 0.210 10 0 ACAERN C[C@@H]1C[C@@H]2OCCCN2C(=S)N1 238474628 573667838 /nfs/dbraw/zinc/66/78/38/573667838.db2.gz XWPJJRBMOWHVNR-RQJHMYQMSA-N 0 0 186.280 0.702 10 0 ACAERN Cc1ccc(CS(C)(=O)=O)[nH]1 238475226 573667889 /nfs/dbraw/zinc/66/78/89/573667889.db2.gz ROSJJKAMJAPOLE-UHFFFAOYSA-N 0 0 173.237 0.868 10 0 ACAERN O=C1CON=C(c2ccsc2)N1 144602417 573667928 /nfs/dbraw/zinc/66/79/28/573667928.db2.gz WJGCLTATQOKXEL-UHFFFAOYSA-N 0 0 182.204 0.556 10 0 ACAERN O[C@@H]1CC[C@H]2OC=N[C@@H]2C1 257844273 573668093 /nfs/dbraw/zinc/66/80/93/573668093.db2.gz AFXTYHQMXNLONV-FSDSQADBSA-N 0 0 141.170 0.327 10 0 ACAERN CCOc1ccc(NC(N)=O)cn1 83824658 573668110 /nfs/dbraw/zinc/66/81/10/573668110.db2.gz RUEOAJICSKZLDM-UHFFFAOYSA-N 0 0 181.195 0.971 10 0 ACAERN CC(=O)[C@@]1(F)CCCS(=O)(=O)C1 257844403 573668112 /nfs/dbraw/zinc/66/81/12/573668112.db2.gz NCYBZAZAXKZOPK-SSDOTTSWSA-N 0 0 194.227 0.492 10 0 ACAERN C[C@@H](O)[C@](C)(O)C(F)(F)F 238474624 573668133 /nfs/dbraw/zinc/66/81/33/573668133.db2.gz XWUYXCJSDRUXHC-DMTCNVIQSA-N 0 0 158.119 0.681 10 0 ACAERN CCn1c(C(=O)[O-])cnc1C[NH3+] 257846627 573668151 /nfs/dbraw/zinc/66/81/51/573668151.db2.gz AJUYWOSXNFFXJO-UHFFFAOYSA-N 0 0 169.184 0.060 10 0 ACAERN COCCOC(=O)[C@H]1CCC[C@@H]1O 308416495 573668198 /nfs/dbraw/zinc/66/81/98/573668198.db2.gz NJPVVTMYUGORIH-YUMQZZPRSA-N 0 0 188.223 0.337 10 0 ACAERN CCCNc1nc(N)nc(OC)n1 83823542 573668199 /nfs/dbraw/zinc/66/81/99/573668199.db2.gz LLTFFNPJWLTCHU-UHFFFAOYSA-N 0 0 183.215 0.284 10 0 ACAERN CCOC(=O)CC[C@H]1OCC[C@H]1O 259546043 573668228 /nfs/dbraw/zinc/66/82/28/573668228.db2.gz GWKHWZOUGLPQLT-HTQZYQBOSA-N 0 0 188.223 0.480 10 0 ACAERN OC[C@H](F)[C@H]1CCCO1 257844547 573668261 /nfs/dbraw/zinc/66/82/61/573668261.db2.gz PNODHLOJPPXHTB-NTSWFWBYSA-N 0 0 134.150 0.496 10 0 ACAERN C[C@H]1CCC(=O)C[S@]1=O 238474735 573668273 /nfs/dbraw/zinc/66/82/73/573668273.db2.gz JRHWDUNITWTKSC-SSDLBLMSSA-N 0 0 146.211 0.487 10 0 ACAERN C[C@@H](O)[C@](C)(O)c1ccncc1 238475007 573668307 /nfs/dbraw/zinc/66/83/07/573668307.db2.gz LPBNEPYMKYPURT-APPZFPTMSA-N 0 0 167.208 0.670 10 0 ACAERN Nc1ccc(N[C@H]2CCOC2)nc1 83824160 573668309 /nfs/dbraw/zinc/66/83/09/573668309.db2.gz MZZAJIWNAITONI-QMMMGPOBSA-N 0 0 179.223 0.865 10 0 ACAERN CC(C)C[C@H]1NC(=O)C[C@@H]1CC(N)=O 215316327 573668317 /nfs/dbraw/zinc/66/83/17/573668317.db2.gz GERWSIXVKYGISC-JGVFFNPUSA-N 0 0 198.266 0.413 10 0 ACAERN CC(C)[C@H]1NC(=O)CC[C@@H]1CC(N)=O 215316391 573668332 /nfs/dbraw/zinc/66/83/32/573668332.db2.gz VDJFBWZJHUYBMT-GMSGAONNSA-N 0 0 198.266 0.413 10 0 ACAERN COCCOC(=O)[C@@H]1CCC[C@H]1O 308416492 573668381 /nfs/dbraw/zinc/66/83/81/573668381.db2.gz NJPVVTMYUGORIH-HTQZYQBOSA-N 0 0 188.223 0.337 10 0 ACAERN O[C@@H]1CC[C@@H]2OC=N[C@H]2C1 257844275 573668406 /nfs/dbraw/zinc/66/84/06/573668406.db2.gz AFXTYHQMXNLONV-VQVTYTSYSA-N 0 0 141.170 0.327 10 0 ACAERN CC(C)n1c(C(=O)[O-])cnc1C[NH3+] 257846579 573668420 /nfs/dbraw/zinc/66/84/20/573668420.db2.gz AIQLFEIKPHBZME-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN CN1C[C@H](c2cccc(N)c2)NC1=O 257844484 573668434 /nfs/dbraw/zinc/66/84/34/573668434.db2.gz NHBVOUBUXKPOFN-SECBINFHSA-N 0 0 191.234 0.965 10 0 ACAERN NC(=O)C[C@H]1CCC(=O)N[C@@H]1C1CC1 215319224 573668455 /nfs/dbraw/zinc/66/84/55/573668455.db2.gz RLUROFNAYHQFFL-GMSGAONNSA-N 0 0 196.250 0.167 10 0 ACAERN O=C1OCCN1[C@@H]1CCCC[C@@H]1O 144508060 573668504 /nfs/dbraw/zinc/66/85/04/573668504.db2.gz UNYBMCAGQXTKIQ-SFYZADRCSA-N 0 0 185.223 0.742 10 0 ACAERN C[C@H]1CC[C@@H]([C@H](C)O)O1 238475106 573668507 /nfs/dbraw/zinc/66/85/07/573668507.db2.gz ILGOHXFJQHOQRL-ACZMJKKPSA-N 0 0 130.187 0.935 10 0 ACAERN C[C@@H](O)C(=O)Nc1cc[nH]c1 258859663 573668508 /nfs/dbraw/zinc/66/85/08/573668508.db2.gz OJMLCUAIFPGTLP-RXMQYKEDSA-N 0 0 154.169 0.334 10 0 ACAERN CCn1cc(-c2c[nH]c(=S)[nH]2)nn1 714989586 573668513 /nfs/dbraw/zinc/66/85/13/573668513.db2.gz AEHNCIDRHVYUNE-UHFFFAOYSA-N 0 0 195.251 0.977 10 0 ACAERN C[C@H](O)[C@@H]1CC[C@@H](C)C1=O 238474977 573668514 /nfs/dbraw/zinc/66/85/14/573668514.db2.gz INDQFDLIDGAPRG-VQVTYTSYSA-N 0 0 142.198 0.982 10 0 ACAERN C[C@H]1CCOc2nc(N)nn21 238474911 573668535 /nfs/dbraw/zinc/66/85/35/573668535.db2.gz SRFAJBHMYLNAMW-BYPYZUCNSA-N 0 0 154.173 0.204 10 0 ACAERN CC[C@@H](O)[C@H](C)CC(=O)OC 43370055 573675499 /nfs/dbraw/zinc/67/54/99/573675499.db2.gz UBHFKBNYXIWEDP-RNFRBKRXSA-N 0 0 160.213 0.957 10 0 ACAERN C[C@H]1CNC(=O)[C@@H]1C1(C)OCCO1 238468206 573675603 /nfs/dbraw/zinc/67/56/03/573675603.db2.gz XCBFJFVVJHWAEB-NKWVEPMBSA-N 0 0 185.223 0.132 10 0 ACAERN C[C@@H](O)[C@H]1CCCCN1N=O 238467894 573676179 /nfs/dbraw/zinc/67/61/79/573676179.db2.gz BDPKZHMMABXIPL-RNFRBKRXSA-N 0 0 158.201 0.903 10 0 ACAERN C[C@H]1CC=C(C(N)=O)[C@@H](C)O1 238468063 573675629 /nfs/dbraw/zinc/67/56/29/573675629.db2.gz IPKVITPIKCLBGV-NTSWFWBYSA-N 0 0 155.197 0.595 10 0 ACAERN C[C@H]1CNC(=O)[C@H]1C1(C)OCCO1 238468397 573675670 /nfs/dbraw/zinc/67/56/70/573675670.db2.gz XCBFJFVVJHWAEB-BQBZGAKWSA-N 0 0 185.223 0.132 10 0 ACAERN CCO[C@@H](C)CNC(=O)C1COC1 308414250 573675703 /nfs/dbraw/zinc/67/57/03/573675703.db2.gz MOHXNTYXXZHUIM-ZETCQYMHSA-N 0 0 187.239 0.174 10 0 ACAERN Cc1ccnc(C(N)=O)c1O 238467448 573675725 /nfs/dbraw/zinc/67/57/25/573675725.db2.gz GHDBDZVCGQYWRV-UHFFFAOYSA-N 0 0 152.153 0.195 10 0 ACAERN C[C@H]1CNC(=O)CC(C)(C)N1N=O 238467723 573675737 /nfs/dbraw/zinc/67/57/37/573675737.db2.gz QCWHOXCXKZJBED-LURJTMIESA-N 0 0 185.227 0.657 10 0 ACAERN OC[C@@H]1NCCc2c(O)ccc(F)c21 75707304 573675789 /nfs/dbraw/zinc/67/57/89/573675789.db2.gz SJPLSTVHFGLLMR-QMMMGPOBSA-N 0 0 197.209 0.710 10 0 ACAERN O=C(/C=C/C1CC1)NCCCCO 308414343 573675882 /nfs/dbraw/zinc/67/58/82/573675882.db2.gz PZAJEDXTCWQICQ-AATRIKPKSA-N 0 0 183.251 0.841 10 0 ACAERN OC[C@H]1NCCc2c(O)ccc(F)c21 75707302 573675904 /nfs/dbraw/zinc/67/59/04/573675904.db2.gz SJPLSTVHFGLLMR-MRVPVSSYSA-N 0 0 197.209 0.710 10 0 ACAERN CC(=O)OC[C@@H]1CCCCN1C(C)=O 308413294 573675918 /nfs/dbraw/zinc/67/59/18/573675918.db2.gz LMIAUJNYQGRXLT-JTQLQIEISA-N 0 0 199.250 0.951 10 0 ACAERN COC(=O)[C@H]1CCN2CCOC[C@H]2C1 259550706 573675919 /nfs/dbraw/zinc/67/59/19/573675919.db2.gz BPZJNUDQIKLGQQ-DTWKUNHWSA-N 0 0 199.250 0.270 10 0 ACAERN COC(=O)[C@H](N)CCCC(F)F 688730313 573675946 /nfs/dbraw/zinc/67/59/46/573675946.db2.gz WFCLLIOVLJZVCR-RXMQYKEDSA-N 0 0 181.182 0.922 10 0 ACAERN CCN(CC)C(=O)[C@@H](O)[C@@H](C)OC 308414508 573675975 /nfs/dbraw/zinc/67/59/75/573675975.db2.gz QCQBCMCLRKYBGW-SFYZADRCSA-N 0 0 189.255 0.251 10 0 ACAERN C[C@H]1CNC(=O)[C@H](C)CS1 238468340 573676048 /nfs/dbraw/zinc/67/60/48/573676048.db2.gz VBALKOVGGDUINE-RITPCOANSA-N 0 0 159.254 0.874 10 0 ACAERN COC(=O)[C@@H]1CCN2CCOC[C@H]2C1 259550710 573676167 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/nfs/dbraw/zinc/69/21/62/573692162.db2.gz OZPCTLUKHJVYNG-RXMQYKEDSA-N 0 0 162.258 0.796 10 0 ACAERN c1ccc2c(c1)N=NC1NCCN21 237992046 573692167 /nfs/dbraw/zinc/69/21/67/573692167.db2.gz VGVVGYKOQLBCSC-UHFFFAOYSA-N 0 0 174.207 0.793 10 0 ACAERN Nc1cncnc1N1CCC(O)CC1 86918920 573692176 /nfs/dbraw/zinc/69/21/76/573692176.db2.gz OJTNLROBIRDKIK-UHFFFAOYSA-N 0 0 194.238 0.020 10 0 ACAERN CSCCNc1ncncc1N 86920899 573692194 /nfs/dbraw/zinc/69/21/94/573692194.db2.gz VJKCARIAJSREHA-UHFFFAOYSA-N 0 0 184.268 0.834 10 0 ACAERN CC[C@@H]1CN(C)C(=O)N1CCO 258880675 573692240 /nfs/dbraw/zinc/69/22/40/573692240.db2.gz SQOBNDQJXMQYEE-SSDOTTSWSA-N 0 0 172.228 0.125 10 0 ACAERN CC[C@H]1CN(CCO)C(=O)N1C 258883178 573692248 /nfs/dbraw/zinc/69/22/48/573692248.db2.gz SUZFRHXQOSIHQX-ZETCQYMHSA-N 0 0 172.228 0.125 10 0 ACAERN CC[C@H]1CN(C)C(=O)N1CCO 258880676 573692254 /nfs/dbraw/zinc/69/22/54/573692254.db2.gz SQOBNDQJXMQYEE-ZETCQYMHSA-N 0 0 172.228 0.125 10 0 ACAERN COC(=O)Nc1ccnn1C 122093805 573692297 /nfs/dbraw/zinc/69/22/97/573692297.db2.gz LCBXDHUMXLQDRG-UHFFFAOYSA-N 0 0 155.157 0.598 10 0 ACAERN NC(=O)CCOC(=O)C1(F)CCC1 308418682 573692306 /nfs/dbraw/zinc/69/23/06/573692306.db2.gz RPSAXXZNHWSSJO-UHFFFAOYSA-N 0 0 189.186 0.297 10 0 ACAERN CC(C)c1nnc([C@H]2COCCN2)[nH]1 83876971 573692310 /nfs/dbraw/zinc/69/23/10/573692310.db2.gz MHBJQRFNNQUOHC-SSDOTTSWSA-N 0 0 196.254 0.589 10 0 ACAERN CC[C@@H]1CN(CCO)C(=O)N1C 258883176 573692326 /nfs/dbraw/zinc/69/23/26/573692326.db2.gz SUZFRHXQOSIHQX-SSDOTTSWSA-N 0 0 172.228 0.125 10 0 ACAERN CC[C@@H](CO)Nc1ncncc1N 86919434 573692334 /nfs/dbraw/zinc/69/23/34/573692334.db2.gz DLTHJKXIPZUKQL-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN c1nnc([C@@H]2COCCN2)n1C1CC1 83877061 573692339 /nfs/dbraw/zinc/69/23/39/573692339.db2.gz PXRVTVDXRROEMS-QMMMGPOBSA-N 0 0 194.238 0.274 10 0 ACAERN CC(C)c1nnc([C@@H]2COCCN2)[nH]1 83876968 573692368 /nfs/dbraw/zinc/69/23/68/573692368.db2.gz MHBJQRFNNQUOHC-ZETCQYMHSA-N 0 0 196.254 0.589 10 0 ACAERN COC[C@@H](C)Nc1ncncc1N 86919040 573692371 /nfs/dbraw/zinc/69/23/71/573692371.db2.gz KFOYQKHSPYGXQY-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN C[C@H](O)Cn1c(=O)oc2cccnc21 83878349 573692990 /nfs/dbraw/zinc/69/29/90/573692990.db2.gz RFEJZSXPLGHNQK-LURJTMIESA-N 0 0 194.190 0.370 10 0 ACAERN CC[C@@H](OCC(F)F)C(N)=O 130744724 573692994 /nfs/dbraw/zinc/69/29/94/573692994.db2.gz HODPVUHESWTYIX-SCSAIBSYSA-N 0 0 167.155 0.532 10 0 ACAERN CN(CC1CC1)c1ncncc1N 86919712 573693005 /nfs/dbraw/zinc/69/30/05/573693005.db2.gz WIFVFQFEQRQMLW-UHFFFAOYSA-N 0 0 178.239 0.905 10 0 ACAERN CNc1cncc(NCC(=O)OC)c1 122078238 573693012 /nfs/dbraw/zinc/69/30/12/573693012.db2.gz MUCANHOWMSCILP-UHFFFAOYSA-N 0 0 195.222 0.708 10 0 ACAERN C[C@H]1COCCN1c1ncncc1N 86919512 573693622 /nfs/dbraw/zinc/69/36/22/573693622.db2.gz HQPAZPFWCIUPQB-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN c1coc(-c2nnc3n2CCN3)c1 237992220 573693640 /nfs/dbraw/zinc/69/36/40/573693640.db2.gz QWYSZCSCSLGHCX-UHFFFAOYSA-N 0 0 176.179 0.964 10 0 ACAERN C[C@@H]1Nc2cccc(CO)c2OC1=O 257847134 573693656 /nfs/dbraw/zinc/69/36/56/573693656.db2.gz AKILUEUYPBGOHD-LURJTMIESA-N 0 0 193.202 0.898 10 0 ACAERN COC(=O)[C@@]1(F)CSCCC1=O 257851268 573693673 /nfs/dbraw/zinc/69/36/73/573693673.db2.gz OYZJQJODNLPHLG-SSDOTTSWSA-N 0 0 192.211 0.574 10 0 ACAERN OCCC[C@@H](O)C1CCC1 236489189 573693680 /nfs/dbraw/zinc/69/36/80/573693680.db2.gz QTSPMVIGGPGYOE-MRVPVSSYSA-N 0 0 144.214 0.920 10 0 ACAERN CSc1ncccc1[C@H]([NH3+])C(=O)[O-] 214940759 573693709 /nfs/dbraw/zinc/69/37/09/573693709.db2.gz GRASIUUOVDKHHF-LURJTMIESA-N 0 0 198.247 0.888 10 0 ACAERN CCc1noc(CN(C)C(N)=O)n1 308419723 573693728 /nfs/dbraw/zinc/69/37/28/573693728.db2.gz OIBYEDHUZCWZCM-UHFFFAOYSA-N 0 0 184.199 0.143 10 0 ACAERN Nc1cncnc1N1CCC[C@H]1CO 86919782 573693030 /nfs/dbraw/zinc/69/30/30/573693030.db2.gz IMQRFTISHZVNOM-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN CC[N@H+](CCO)C/C(C)=C\C(=O)[O-] 215629908 573693047 /nfs/dbraw/zinc/69/30/47/573693047.db2.gz FLCMINSXPXVJFD-VURMDHGXSA-N 0 0 187.239 0.332 10 0 ACAERN CCNC(=O)C[C@](C)(O)C(F)(F)F 308418562 573693747 /nfs/dbraw/zinc/69/37/47/573693747.db2.gz NXICFTOFXYYUCP-LURJTMIESA-N 0 0 199.172 0.826 10 0 ACAERN C1=CCn2cnc3ncnc(c32)NC1 238000587 573693075 /nfs/dbraw/zinc/69/30/75/573693075.db2.gz OFLUETQRUCZXEB-UHFFFAOYSA-N 0 0 187.206 0.808 10 0 ACAERN NOCCc1ccc2n[nH]nc2c1 258094053 573693231 /nfs/dbraw/zinc/69/32/31/573693231.db2.gz XCSDUUBEFGFBNV-UHFFFAOYSA-N 0 0 178.195 0.391 10 0 ACAERN c1cncc(-c2nnc3n2CCN3)c1 237992181 573693243 /nfs/dbraw/zinc/69/32/43/573693243.db2.gz YCSAJNAGHRSKCD-UHFFFAOYSA-N 0 0 187.206 0.766 10 0 ACAERN C[C@@H]1CC2(CC2)C(=O)N1 238481685 573693250 /nfs/dbraw/zinc/69/32/50/573693250.db2.gz XRYQFVMQBKGYFJ-RXMQYKEDSA-N 0 0 125.171 0.675 10 0 ACAERN CCn1nccc1-c1cnc(N)cn1 83891412 573693252 /nfs/dbraw/zinc/69/32/52/573693252.db2.gz NIPORHUCCVIOQL-UHFFFAOYSA-N 0 0 189.222 0.942 10 0 ACAERN C[C@H]1CC[C@H](Cn2cnc(CO)c2)O1 235638124 573693262 /nfs/dbraw/zinc/69/32/62/573693262.db2.gz MVLVAORRPJSFOA-WCBMZHEXSA-N 0 0 196.250 0.943 10 0 ACAERN C[C@@H]([NH2+]CC1CCC1)c1nnnn1C 308676306 573693299 /nfs/dbraw/zinc/69/32/99/573693299.db2.gz WHIKAWQXPJPHOT-SSDOTTSWSA-N 0 0 195.270 0.661 10 0 ACAERN COCc1cnoc1N 257851118 573693333 /nfs/dbraw/zinc/69/33/33/573693333.db2.gz RRJMUSNCISZZTB-UHFFFAOYSA-N 0 0 128.131 0.403 10 0 ACAERN O=C(CCc1cccnc1)N1CC1 308419425 573693361 /nfs/dbraw/zinc/69/33/61/573693361.db2.gz SBEZCWJHNMUKND-UHFFFAOYSA-N 0 0 176.219 0.856 10 0 ACAERN COC(=O)CNc1ccc(N)c(C)n1 122060790 573693376 /nfs/dbraw/zinc/69/33/76/573693376.db2.gz ZEDZFKLRSFQRIY-UHFFFAOYSA-N 0 0 195.222 0.557 10 0 ACAERN CCn1c(C)nnc1[C@@H]1COCCN1 83876994 573693403 /nfs/dbraw/zinc/69/34/03/573693403.db2.gz OZFDYBVDNCDCRD-QMMMGPOBSA-N 0 0 196.254 0.267 10 0 ACAERN CCCCN1CCC[C@@H](O)C1=O 259164837 573693407 /nfs/dbraw/zinc/69/34/07/573693407.db2.gz AJOSTVBMCCNXEW-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN COC(=O)[C@@H](N)CCc1cc[nH]c1 259165419 573693416 /nfs/dbraw/zinc/69/34/16/573693416.db2.gz VYIGOEDCUURYAM-QMMMGPOBSA-N 0 0 182.223 0.448 10 0 ACAERN CC(=O)[C@@]1(F)CCOC1 257851148 573693427 /nfs/dbraw/zinc/69/34/27/573693427.db2.gz RSBRBAMSSSDDMJ-ZCFIWIBFSA-N 0 0 132.134 0.704 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH+]1CCN(C)CC1 215634573 573693449 /nfs/dbraw/zinc/69/34/49/573693449.db2.gz GHLWEOPOBLHFAD-CLFYSBASSA-N 0 0 198.266 0.265 10 0 ACAERN O=c1ccon1CCC1(O)CC1 306434086 573693463 /nfs/dbraw/zinc/69/34/63/573693463.db2.gz YXMLTDPYHAKJGS-UHFFFAOYSA-N 0 0 169.180 0.356 10 0 ACAERN CC(C)[C@@H](O)CCC(C)(CO)CO 308418747 573693497 /nfs/dbraw/zinc/69/34/97/573693497.db2.gz RSRBXIXZLAARBR-VIFPVBQESA-N 0 0 190.283 0.774 10 0 ACAERN CC[C@H](O)C(=O)OCCC[C@@H](C)O 308418351 573693511 /nfs/dbraw/zinc/69/35/11/573693511.db2.gz NUMLJCAYECPIJE-SFYZADRCSA-N 0 0 190.239 0.462 10 0 ACAERN CN[C@@H](NN)c1ccc(F)cc1 259160731 573693519 /nfs/dbraw/zinc/69/35/19/573693519.db2.gz IPWHZCOEMVWWOE-QMMMGPOBSA-N 0 0 169.203 0.507 10 0 ACAERN CSc1ncccc1[C@@H]([NH3+])C(=O)[O-] 214940808 573693525 /nfs/dbraw/zinc/69/35/25/573693525.db2.gz GRASIUUOVDKHHF-ZCFIWIBFSA-N 0 0 198.247 0.888 10 0 ACAERN CC(=O)[C@]1(C)N[C@H](C)[C@@H](C)O1 238481834 573693531 /nfs/dbraw/zinc/69/35/31/573693531.db2.gz KNMWKVXPKRUOMM-ATRFCDNQSA-N 0 0 157.213 0.688 10 0 ACAERN Nc1cncnc1N1CCC[C@@H]1CO 86919780 573693568 /nfs/dbraw/zinc/69/35/68/573693568.db2.gz IMQRFTISHZVNOM-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN O=C(CCCO)[C@@H]1CCOC1 236485476 573693576 /nfs/dbraw/zinc/69/35/76/573693576.db2.gz FSHTWPUXYFISOY-SSDOTTSWSA-N 0 0 158.197 0.365 10 0 ACAERN C[C@H]1C[C@H]1Nc1ncncc1N 86920539 573693583 /nfs/dbraw/zinc/69/35/83/573693583.db2.gz MJJCLPAMBQNFOP-CAHLUQPWSA-N 0 0 164.212 0.879 10 0 ACAERN COC(=O)[C@H](CCO)c1cccnc1 308419392 573693607 /nfs/dbraw/zinc/69/36/07/573693607.db2.gz TZWBBQCORZHTSQ-SECBINFHSA-N 0 0 195.218 0.721 10 0 ACAERN O=C(COC[C@@H]1CCCO1)N1CC1 308419363 573695006 /nfs/dbraw/zinc/69/50/06/573695006.db2.gz SADRNCICSGVMRB-QMMMGPOBSA-N 0 0 185.223 0.024 10 0 ACAERN c1ccc(-c2nnc3n2CCN3)nc1 237992135 573695012 /nfs/dbraw/zinc/69/50/12/573695012.db2.gz QPPCKPRIFKVLHR-UHFFFAOYSA-N 0 0 187.206 0.766 10 0 ACAERN C[C@@]1(CO)C(=O)C[C@H]2C=C[C@@H]1O2 238481698 573695041 /nfs/dbraw/zinc/69/50/41/573695041.db2.gz IJCISDPHRCUSBJ-BWVDBABLSA-N 0 0 168.192 0.281 10 0 ACAERN CCCN(C)c1ncncc1N 86919354 573695066 /nfs/dbraw/zinc/69/50/66/573695066.db2.gz NFGYQCOLQTZYTQ-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN C[C@@H]1COCCN1c1ncncc1N 86919508 573695074 /nfs/dbraw/zinc/69/50/74/573695074.db2.gz HQPAZPFWCIUPQB-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN Nc1cncnc1N1CCC[C@@H](O)C1 86919454 573695079 /nfs/dbraw/zinc/69/50/79/573695079.db2.gz NXFPBIFFBADFJF-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN COc1ccccc1[C@@H](CO)CNN 257851129 573695097 /nfs/dbraw/zinc/69/50/97/573695097.db2.gz OXDBGIWZVXGFSW-MRVPVSSYSA-N 0 0 196.250 0.234 10 0 ACAERN COC(=O)C[C@H]1CCC(=O)N(C)[C@@H]1C 259556694 573695125 /nfs/dbraw/zinc/69/51/25/573695125.db2.gz CACUAIMJMJGGPV-HTQZYQBOSA-N 0 0 199.250 0.806 10 0 ACAERN CC(=O)CN1CCCN(C)[C@@H](C)C1=O 258087033 573695146 /nfs/dbraw/zinc/69/51/46/573695146.db2.gz JYLBZFGHKBWFRX-VIFPVBQESA-N 0 0 198.266 0.128 10 0 ACAERN CN(CCO)c1cncc(N)c1 122091287 573694512 /nfs/dbraw/zinc/69/45/12/573694512.db2.gz DUAJKLPJANYJJL-UHFFFAOYSA-N 0 0 167.212 0.092 10 0 ACAERN C[C@H]1Nc2cccc(CO)c2OC1=O 257847135 573694583 /nfs/dbraw/zinc/69/45/83/573694583.db2.gz AKILUEUYPBGOHD-ZCFIWIBFSA-N 0 0 193.202 0.898 10 0 ACAERN C[N@@H+]1CC[C@H](Nc2ncncc2N)C1 86919878 573694587 /nfs/dbraw/zinc/69/45/87/573694587.db2.gz SAQAUDRZWZPBHR-ZETCQYMHSA-N 0 0 193.254 0.175 10 0 ACAERN Nc1cncc(NCCCO)c1 122090260 573694598 /nfs/dbraw/zinc/69/45/98/573694598.db2.gz VXDGNVPEPIKXFK-UHFFFAOYSA-N 0 0 167.212 0.458 10 0 ACAERN CC(C)(C)N1CC[C@@H](CO)OC1=O 259162474 573694623 /nfs/dbraw/zinc/69/46/23/573694623.db2.gz CKNIFTUVVNIYEE-ZETCQYMHSA-N 0 0 187.239 0.988 10 0 ACAERN COC(=O)[C@H](C)Nc1ncncc1N 86920019 573694681 /nfs/dbraw/zinc/69/46/81/573694681.db2.gz WABMPAKYXLKVMV-YFKPBYRVSA-N 0 0 196.210 0.032 10 0 ACAERN CC(C)[C@H](O)CCC(C)(CO)CO 308418746 573694684 /nfs/dbraw/zinc/69/46/84/573694684.db2.gz RSRBXIXZLAARBR-SECBINFHSA-N 0 0 190.283 0.774 10 0 ACAERN Nc1cncnc1NC[C@H]1CCOC1 86920605 573694689 /nfs/dbraw/zinc/69/46/89/573694689.db2.gz PFUTZGVEUOSNIS-SSDOTTSWSA-N 0 0 194.238 0.507 10 0 ACAERN CC(C)S(=O)(=O)[C@H]1CCCCN1 259160375 573694692 /nfs/dbraw/zinc/69/46/92/573694692.db2.gz GNVQGMUTSBNJQO-QMMMGPOBSA-N 0 0 191.296 0.909 10 0 ACAERN Nc1cncnc1NC[C@@H](O)C1CC1 86920746 573694748 /nfs/dbraw/zinc/69/47/48/573694748.db2.gz VIYWSFBFPYDYKV-MRVPVSSYSA-N 0 0 194.238 0.242 10 0 ACAERN CC[C@H](CO)Nc1ncncc1N 86919437 573694768 /nfs/dbraw/zinc/69/47/68/573694768.db2.gz DLTHJKXIPZUKQL-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN Nc1cncnc1NCc1cn[nH]c1 86920071 573694788 /nfs/dbraw/zinc/69/47/88/573694788.db2.gz WDLZXENRYGSFLB-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[C@@]1(CO)C(=O)CCCC[C@@H]1O 238481041 573694817 /nfs/dbraw/zinc/69/48/17/573694817.db2.gz KPXWFYXXRPQWLG-CBAPKCEASA-N 0 0 172.224 0.489 10 0 ACAERN Nc1cncnc1NC[C@@H]1CCOC1 86920602 573694831 /nfs/dbraw/zinc/69/48/31/573694831.db2.gz PFUTZGVEUOSNIS-ZETCQYMHSA-N 0 0 194.238 0.507 10 0 ACAERN COc1ccccc1CNC=O 78975371 573694873 /nfs/dbraw/zinc/69/48/73/573694873.db2.gz ZFWAEYLTYRUVAF-UHFFFAOYSA-N 0 0 165.192 0.941 10 0 ACAERN C[C@@H]1CCN(c2ncncc2N)C1 86919735 573694877 /nfs/dbraw/zinc/69/48/77/573694877.db2.gz YAVWMBVHAUWIEG-SSDOTTSWSA-N 0 0 178.239 0.905 10 0 ACAERN COC(=O)c1[nH]nc2c1NCCN2 258086286 573694897 /nfs/dbraw/zinc/69/48/97/573694897.db2.gz WDXWAQDVUPVSIK-UHFFFAOYSA-N 0 0 182.183 0.034 10 0 ACAERN NC(=O)C(=O)c1ccc2[nH]cnc2c1 259161050 573694901 /nfs/dbraw/zinc/69/49/01/573694901.db2.gz OSEJOKXSCSLIML-UHFFFAOYSA-N 0 0 189.174 0.231 10 0 ACAERN O=C(CN1CCC1)NCC(F)(F)F 308418772 573694904 /nfs/dbraw/zinc/69/49/04/573694904.db2.gz RUJTVCUCZIZDGX-UHFFFAOYSA-N 0 0 196.172 0.371 10 0 ACAERN C[C@H]1C[C@@H]1Nc1ncncc1N 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/nfs/dbraw/zinc/70/39/05/573703905.db2.gz VUIBVDRKVJNTEK-MRVPVSSYSA-N 0 0 188.246 0.904 10 0 ACAERN CN1C[C@@H](CON)c2c(O)cccc21 258099874 573703927 /nfs/dbraw/zinc/70/39/27/573703927.db2.gz NUVKODGXCZRNCS-ZETCQYMHSA-N 0 0 194.234 0.816 10 0 ACAERN C[C@H]1CC[C@@H](CO)CC1=O 238483673 573703939 /nfs/dbraw/zinc/70/39/39/573703939.db2.gz OFLXXXCSPIISCL-NKWVEPMBSA-N 0 0 142.198 0.984 10 0 ACAERN Nc1ccc2oc(=O)n3c2c1CC3 258099784 573703943 /nfs/dbraw/zinc/70/39/43/573703943.db2.gz XOWXALVWGPWHQZ-UHFFFAOYSA-N 0 0 176.175 0.733 10 0 ACAERN Cc1cc2c(c(=O)n1C)NC(=O)CN2 238483474 573703951 /nfs/dbraw/zinc/70/39/51/573703951.db2.gz BEIDEDZOMWDEAM-UHFFFAOYSA-N 0 0 193.206 0.058 10 0 ACAERN CC(C)N(C)C[C@@H]([NH3+])CC(=O)[O-] 258886806 573704001 /nfs/dbraw/zinc/70/40/01/573704001.db2.gz JPQTZJLMGAUVOH-ZETCQYMHSA-N 0 0 174.244 0.129 10 0 ACAERN CS(=O)(=O)C1CCC(CO)CC1 108247001 573704006 /nfs/dbraw/zinc/70/40/06/573704006.db2.gz SSRPHCOXXSJKIS-UHFFFAOYSA-N 0 0 192.280 0.582 10 0 ACAERN COC(=O)[C@@]1(N)CS[C@H](C)C1 86937324 573704030 /nfs/dbraw/zinc/70/40/30/573704030.db2.gz NVQBICYUEUAAKI-VDTYLAMSSA-N 0 0 175.253 0.382 10 0 ACAERN CCN(C)Cc1nnc(N(C)C)o1 393552750 573704041 /nfs/dbraw/zinc/70/40/41/573704041.db2.gz FBVYMXNTVMPORU-UHFFFAOYSA-N 0 0 184.243 0.587 10 0 ACAERN Cc1cc2c(cc1O)C[C@H](N)C(=O)O2 238484033 573704098 /nfs/dbraw/zinc/70/40/98/573704098.db2.gz GPXTUWLEZRXFTC-ZETCQYMHSA-N 0 0 193.202 0.489 10 0 ACAERN O[C@@H](C1CC1)[C@H](O)c1cncnc1 236523637 573704117 /nfs/dbraw/zinc/70/41/17/573704117.db2.gz DKNAMQUWKGMJGM-DTWKUNHWSA-N 0 0 180.207 0.281 10 0 ACAERN O[C@@H](CNc1nncs1)C(F)F 236525291 573704130 /nfs/dbraw/zinc/70/41/30/573704130.db2.gz CGODDGQRVBBLQV-VKHMYHEASA-N 0 0 195.194 0.576 10 0 ACAERN C[C@@H](CO)NC(=O)NC(C)(C)CF 393552703 573704187 /nfs/dbraw/zinc/70/41/87/573704187.db2.gz DYNCCDVLXVMORI-LURJTMIESA-N 0 0 192.234 0.415 10 0 ACAERN Nc1nc(NC2CCSCC2)n[nH]1 122152080 573704190 /nfs/dbraw/zinc/70/41/90/573704190.db2.gz ODSLEYLZIDEQCB-UHFFFAOYSA-N 0 0 199.283 0.694 10 0 ACAERN C[C@H]1C[C@@]2(CS1)CC(=O)NC2=O 86934653 573704201 /nfs/dbraw/zinc/70/42/01/573704201.db2.gz WKTCOIGVEGOKFX-XNCJUZBTSA-N 0 0 185.248 0.545 10 0 ACAERN C[C@H]1NCC(=O)N1CCC(F)(F)F 124913564 573704204 /nfs/dbraw/zinc/70/42/04/573704204.db2.gz PHCJZJJMQALRTP-YFKPBYRVSA-N 0 0 196.172 0.717 10 0 ACAERN CN1C[C@H](CON)c2c(O)cccc21 258099872 573704206 /nfs/dbraw/zinc/70/42/06/573704206.db2.gz NUVKODGXCZRNCS-SSDOTTSWSA-N 0 0 194.234 0.816 10 0 ACAERN C[C@@H]1C[C@]2(CS1)NC(=O)NC2=O 86936511 573704230 /nfs/dbraw/zinc/70/42/30/573704230.db2.gz OIQWSGMUDGFQTK-CLZZGJSISA-N 0 0 186.236 0.090 10 0 ACAERN Cn1nccc1[C@@]1(O)CCSC1 86938054 573704244 /nfs/dbraw/zinc/70/42/44/573704244.db2.gz QEDGKEUOSICEMV-MRVPVSSYSA-N 0 0 184.264 0.745 10 0 ACAERN CCNC(=O)CNc1cncc(N)c1 122148394 573704247 /nfs/dbraw/zinc/70/42/47/573704247.db2.gz GIWAUHGJNVGHSK-UHFFFAOYSA-N 0 0 194.238 0.212 10 0 ACAERN [NH3+]CC(=O)C1CC=CC1 108263541 573704298 /nfs/dbraw/zinc/70/42/98/573704298.db2.gz LGLDRCMYBNJTFC-UHFFFAOYSA-N 0 0 125.171 0.480 10 0 ACAERN C[C@H]1Cc2ccc(O)c(=O)n2[C@H]1O 238483473 573704318 /nfs/dbraw/zinc/70/43/18/573704318.db2.gz DSFCMLFKIDGJOF-XNCJUZBTSA-N 0 0 181.191 0.237 10 0 ACAERN CC(C)C(=O)Nc1nc(C[NH3+])co1 108255948 573704347 /nfs/dbraw/zinc/70/43/47/573704347.db2.gz PBGXUEGCNXOSBA-UHFFFAOYSA-N 0 0 183.211 0.728 10 0 ACAERN C[C@@H](ON)[C@@H]1CCCO1 259560125 573705743 /nfs/dbraw/zinc/70/57/43/573705743.db2.gz WWWLJHMBETUKAB-RITPCOANSA-N 0 0 131.175 0.444 10 0 ACAERN Nc1cnc(CN2CCOCC2)o1 257849311 573705779 /nfs/dbraw/zinc/70/57/79/573705779.db2.gz BBWGBMYVZIGQAT-UHFFFAOYSA-N 0 0 183.211 0.089 10 0 ACAERN CC[NH2+][C@@]1(C(=O)[O-])CS[C@H](C)C1 86937268 573705800 /nfs/dbraw/zinc/70/58/00/573705800.db2.gz QZBSGMUELMPXEC-HTRCEHHLSA-N 0 0 189.280 0.945 10 0 ACAERN COCC1=C(C(=O)OC)CN=C1[O-] 14488354 573705822 /nfs/dbraw/zinc/70/58/22/573705822.db2.gz OGLXEAWGIBMKHR-UHFFFAOYSA-N 0 0 185.179 0.653 10 0 ACAERN Nc1cc([C@H]2CCOC2)n[nH]c1=O 259560150 573705896 /nfs/dbraw/zinc/70/58/96/573705896.db2.gz WXMUBAZWWWZMGV-YFKPBYRVSA-N 0 0 181.195 0.268 10 0 ACAERN Cc1cn(CC2CC2)c(=O)[nH]c1=O 83940593 573705940 /nfs/dbraw/zinc/70/59/40/573705940.db2.gz DGWINFDFTWNKMM-UHFFFAOYSA-N 0 0 180.207 0.255 10 0 ACAERN C[C@H](O)[C@H](F)C(F)F 238484734 573705960 /nfs/dbraw/zinc/70/59/60/573705960.db2.gz ZZZJXJQAJUZRIY-HRFVKAFMSA-N 0 0 128.093 0.970 10 0 ACAERN C[C@@H]1COCCN1c1cncc(N)c1 122139456 573705972 /nfs/dbraw/zinc/70/59/72/573705972.db2.gz RYHLNGXLOFZMLT-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN CC(=O)CN1CCCC(=O)N1C(C)C 257849234 573705973 /nfs/dbraw/zinc/70/59/73/573705973.db2.gz MDWVVRMUUUZSHH-UHFFFAOYSA-N 0 0 198.266 0.823 10 0 ACAERN CC(C)(O)c1nnc2ccccn12 75846065 573706006 /nfs/dbraw/zinc/70/60/06/573706006.db2.gz BERAUMKQOMNCMH-UHFFFAOYSA-N 0 0 177.207 0.957 10 0 ACAERN CN[C@@]1(C(=O)OC)CS[C@H](C)C1 86937298 573706020 /nfs/dbraw/zinc/70/60/20/573706020.db2.gz YKGFZOYOBUNBCH-HTRCEHHLSA-N 0 0 189.280 0.643 10 0 ACAERN Nc1ccc2c(c1N)C(=O)NCC2 108240556 573706021 /nfs/dbraw/zinc/70/60/21/573706021.db2.gz PXXLANVERBLVDG-UHFFFAOYSA-N 0 0 177.207 0.137 10 0 ACAERN C[C@H]1CC[C@@H](NC(N)=O)C(=O)C1 238484690 573706025 /nfs/dbraw/zinc/70/60/25/573706025.db2.gz DYVUSLPCYFTLOS-NTSWFWBYSA-N 0 0 170.212 0.412 10 0 ACAERN Nc1nc(N[C@H]2CCCSC2)n[nH]1 122151650 573706031 /nfs/dbraw/zinc/70/60/31/573706031.db2.gz TVLIKXQKJSFZOJ-YFKPBYRVSA-N 0 0 199.283 0.694 10 0 ACAERN Cc1cn(CCC2CC2)c(=O)[nH]c1=O 83940587 573706036 /nfs/dbraw/zinc/70/60/36/573706036.db2.gz PDQXWTDFPGPRSE-UHFFFAOYSA-N 0 0 194.234 0.645 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])C1=CCSCC1 238484646 573706072 /nfs/dbraw/zinc/70/60/72/573706072.db2.gz LDFDLBFMYPFNKP-MRVPVSSYSA-N 0 0 187.264 0.852 10 0 ACAERN C[C@H]1COCC[C@H](O)O1 238484634 573706076 /nfs/dbraw/zinc/70/60/76/573706076.db2.gz UUBAYFHWOMWEMT-NTSWFWBYSA-N 0 0 132.159 0.130 10 0 ACAERN C[C@H](O)C(=O)[C@]1(O)CCCC[C@@H]1C 238484726 573706101 /nfs/dbraw/zinc/70/61/01/573706101.db2.gz NCIIWWAUWQHBNH-NRPADANISA-N 0 0 186.251 0.878 10 0 ACAERN Cn1nccc1[C@]1(O)CCSC1 86938053 573706109 /nfs/dbraw/zinc/70/61/09/573706109.db2.gz QEDGKEUOSICEMV-QMMMGPOBSA-N 0 0 184.264 0.745 10 0 ACAERN Nc1cncnc1CF 257849332 573706121 /nfs/dbraw/zinc/70/61/21/573706121.db2.gz REAMNTXOVRUULR-UHFFFAOYSA-N 0 0 127.122 0.528 10 0 ACAERN C[C@H](ON)[C@@H]1CCCO1 259560126 573706124 /nfs/dbraw/zinc/70/61/24/573706124.db2.gz WWWLJHMBETUKAB-WDSKDSINSA-N 0 0 131.175 0.444 10 0 ACAERN C[C@H]([NH3+])c1noc(CCCO)n1 258100543 573706130 /nfs/dbraw/zinc/70/61/30/573706130.db2.gz SAORDMSDHIRWLI-YFKPBYRVSA-N 0 0 171.200 0.014 10 0 ACAERN O[C@@]1(c2cnccn2)CCSC1 86938101 573706176 /nfs/dbraw/zinc/70/61/76/573706176.db2.gz QKEKEUPTUVNGAR-QMMMGPOBSA-N 0 0 182.248 0.801 10 0 ACAERN CN1CCc2sc(C[NH3+])nc2C1 75844852 573706185 /nfs/dbraw/zinc/70/61/85/573706185.db2.gz HQIKKEDVSDKGJZ-UHFFFAOYSA-N 0 0 183.280 0.590 10 0 ACAERN C[C@H](C(=O)C1CCC1)S(C)(=O)=O 122150163 573706186 /nfs/dbraw/zinc/70/61/86/573706186.db2.gz IDQSUKPSPVPUFU-ZCFIWIBFSA-N 0 0 190.264 0.789 10 0 ACAERN Cn1ncnc1C[C@]1(O)CCSC1 86938309 573706217 /nfs/dbraw/zinc/70/62/17/573706217.db2.gz HFJHKQADDYAKBT-MRVPVSSYSA-N 0 0 199.279 0.226 10 0 ACAERN C[C@H]1C[C@@H](NN)CS1 86937257 573706243 /nfs/dbraw/zinc/70/62/43/573706243.db2.gz RWEUCLMLTMAQGA-CRCLSJGQSA-N 0 0 132.232 0.344 10 0 ACAERN C[C@H]1C[C@H](NN)CS1 86937255 573706299 /nfs/dbraw/zinc/70/62/99/573706299.db2.gz RWEUCLMLTMAQGA-WHFBIAKZSA-N 0 0 132.232 0.344 10 0 ACAERN COC(=O)[C@@H](C)[C@H](C)OC(C)=O 14488999 573706315 /nfs/dbraw/zinc/70/63/15/573706315.db2.gz UYUNIPJXXCRQBO-WDSKDSINSA-N 0 0 174.196 0.747 10 0 ACAERN CC[C@@H](C)Cn1cc(C)c(=O)[nH]c1=O 83940574 573706349 /nfs/dbraw/zinc/70/63/49/573706349.db2.gz AYLVVAIFTOWHPH-SSDOTTSWSA-N 0 0 196.250 0.891 10 0 ACAERN O=c1nncc(-c2ccccc2O)[nH]1 257849025 573706376 /nfs/dbraw/zinc/70/63/76/573706376.db2.gz OKFKGZFLCUWYEB-UHFFFAOYSA-N 0 0 189.174 0.950 10 0 ACAERN COC(=O)[C@@]1(N)CS[C@@H](C)C1 86937325 573706417 /nfs/dbraw/zinc/70/64/17/573706417.db2.gz NVQBICYUEUAAKI-FSPLSTOPSA-N 0 0 175.253 0.382 10 0 ACAERN Nc1cc([C@@H]2CCOC2)n[nH]c1=O 259560147 573706418 /nfs/dbraw/zinc/70/64/18/573706418.db2.gz WXMUBAZWWWZMGV-RXMQYKEDSA-N 0 0 181.195 0.268 10 0 ACAERN Cn1ccnc1C[C@]1(O)CCSC1 86937902 573706468 /nfs/dbraw/zinc/70/64/68/573706468.db2.gz KZYZOXQSZJLQQE-SECBINFHSA-N 0 0 198.291 0.831 10 0 ACAERN Cc1nnc(C=O)n1C1CC1 75844265 573706471 /nfs/dbraw/zinc/70/64/71/573706471.db2.gz CHDWKWVRLNWLGT-UHFFFAOYSA-N 0 0 151.169 0.734 10 0 ACAERN COCCc1nc(CO)cs1 83942639 573706495 /nfs/dbraw/zinc/70/64/95/573706495.db2.gz XZGWERMQTJJJTB-UHFFFAOYSA-N 0 0 173.237 0.824 10 0 ACAERN Cc1c[nH]c(=O)n1C[C@H](C)O 108264491 573711339 /nfs/dbraw/zinc/71/13/39/573711339.db2.gz SOAISDDKFAQEJB-LURJTMIESA-N 0 0 156.185 0.278 10 0 ACAERN CC(C)N1C[C@@](C)(CO)OC1=O 257849936 573711344 /nfs/dbraw/zinc/71/13/44/573711344.db2.gz AYXDDSLUAIOZRZ-QMMMGPOBSA-N 0 0 173.212 0.598 10 0 ACAERN C[C@@H]1C[C@]2(COC(N)=N2)CS1 86941514 573711345 /nfs/dbraw/zinc/71/13/45/573711345.db2.gz CIEGTAPPSCORAD-VDTYLAMSSA-N 0 0 172.253 0.596 10 0 ACAERN COC(=O)[C@]1(O)CS[C@@H](C)C1 86940603 573711372 /nfs/dbraw/zinc/71/13/72/573711372.db2.gz ORZJQXVIDLVGMX-CAHLUQPWSA-N 0 0 176.237 0.416 10 0 ACAERN CN1CCC[C@@H]1c1coc(CCO)n1 258095472 573711390 /nfs/dbraw/zinc/71/13/90/573711390.db2.gz NMDGOAJTPFOUPK-SECBINFHSA-N 0 0 196.250 0.976 10 0 ACAERN [NH3+][C@H](Cc1ccccn1)c1nnc[nH]1 83951695 573711401 /nfs/dbraw/zinc/71/14/01/573711401.db2.gz LZHHPOMUZFNJCH-MRVPVSSYSA-N 0 0 189.222 0.442 10 0 ACAERN NN1CC(=O)Nc2cc(F)ccc21 108266646 573710676 /nfs/dbraw/zinc/71/06/76/573710676.db2.gz DXKXMCVKBDGYGX-UHFFFAOYSA-N 0 0 181.170 0.458 10 0 ACAERN COC(C)(C)C(=O)C=O 79018931 573710705 /nfs/dbraw/zinc/71/07/05/573710705.db2.gz AEWITPUQCBXQLF-UHFFFAOYSA-N 0 0 130.143 0.179 10 0 ACAERN NC1=N[C@@H](C2CCOCC2)CO1 83952555 573710734 /nfs/dbraw/zinc/71/07/34/573710734.db2.gz WHVMVNROINAYBB-SSDOTTSWSA-N 0 0 170.212 0.127 10 0 ACAERN Cc1nnc(C(N)=S)n1C1CC1 75851940 573710737 /nfs/dbraw/zinc/71/07/37/573710737.db2.gz MAQPVCYICXZBPY-UHFFFAOYSA-N 0 0 182.252 0.556 10 0 ACAERN COC[C@]1(O)CS[C@@H](C)C1 86939617 573710744 /nfs/dbraw/zinc/71/07/44/573710744.db2.gz DOMMTWKTZYOTQX-BQBZGAKWSA-N 0 0 162.254 0.889 10 0 ACAERN C/C=C/Cc1oc(CO)cc(=O)c1O 238022893 573710763 /nfs/dbraw/zinc/71/07/63/573710763.db2.gz FZVVERJYOZATQR-NSCUHMNNSA-N 0 0 196.202 0.956 10 0 ACAERN NC(=O)NCCc1cccc(N)c1 108266390 573710815 /nfs/dbraw/zinc/71/08/15/573710815.db2.gz FYUBMFZYIQEQIJ-UHFFFAOYSA-N 0 0 179.223 0.480 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])C1CC=CC1 108264324 573710820 /nfs/dbraw/zinc/71/08/20/573710820.db2.gz IBLAHYIFZQIXOH-SSDOTTSWSA-N 0 0 155.197 0.612 10 0 ACAERN Cc1n[nH]cc1C(=N)NO 75848059 573710847 /nfs/dbraw/zinc/71/08/47/573710847.db2.gz YFSDMPJHTIXGJJ-UHFFFAOYSA-N 0 0 140.146 0.022 10 0 ACAERN C[C@@H]1C[C@@]2(COC(N)=N2)CS1 86941508 573710855 /nfs/dbraw/zinc/71/08/55/573710855.db2.gz CIEGTAPPSCORAD-IYSWYEEDSA-N 0 0 172.253 0.596 10 0 ACAERN Cc1cnc2c(N)[nH]c(=S)nc2n1 238490635 573710865 /nfs/dbraw/zinc/71/08/65/573710865.db2.gz PVKGRGKECXSPBC-UHFFFAOYSA-N 0 0 193.235 0.599 10 0 ACAERN C[C@@H]1C[C@H]([N@H+](C)CC(=O)[O-])CS1 86940993 573710877 /nfs/dbraw/zinc/71/08/77/573710877.db2.gz NFVDSHLPDBRPQA-RQJHMYQMSA-N 0 0 189.280 0.897 10 0 ACAERN C[C@@H]1C[C@](C(=O)[O-])([NH+](C)C)CS1 86940157 573710911 /nfs/dbraw/zinc/71/09/11/573710911.db2.gz VPYYWHBTWCKECQ-SVRRBLITSA-N 0 0 189.280 0.897 10 0 ACAERN CCOC(=O)[C@@]1(O)CS[C@@H](C)C1 86940609 573710935 /nfs/dbraw/zinc/71/09/35/573710935.db2.gz VPOVGFNSGKPAGM-XPUUQOCRSA-N 0 0 190.264 0.806 10 0 ACAERN O=C1Nc2ccccc2[C@]12C[C@@H]2CO 198516070 573710941 /nfs/dbraw/zinc/71/09/41/573710941.db2.gz AOQJDLJZJRPEPJ-RDDDGLTNSA-N 0 0 189.214 0.889 10 0 ACAERN COC(=O)[C@H]1CO[C@H](C(C)C)N1 198501827 573710962 /nfs/dbraw/zinc/71/09/62/573710962.db2.gz HMXHQHKLJLEOJM-RNFRBKRXSA-N 0 0 173.212 0.130 10 0 ACAERN C[C@H](O)c1nnc2ccccn12 75853085 573710978 /nfs/dbraw/zinc/71/09/78/573710978.db2.gz FCIBLFLVKVOZCC-LURJTMIESA-N 0 0 163.180 0.783 10 0 ACAERN CC(C)(C(=O)[O-])C1=[NH+]CCN1 108264530 573710989 /nfs/dbraw/zinc/71/09/89/573710989.db2.gz FUGURQUXQSMUHW-UHFFFAOYSA-N 0 0 156.185 0.099 10 0 ACAERN C[C@@]1(CO)CC[C@](C)(O)O1 238490647 573710999 /nfs/dbraw/zinc/71/09/99/573710999.db2.gz HMXRZXLTUKMPCI-NKWVEPMBSA-N 0 0 146.186 0.256 10 0 ACAERN O[C@@H](Cc1ccccn1)c1nc[nH]n1 83951438 573711000 /nfs/dbraw/zinc/71/10/00/573711000.db2.gz OQRYVDMBTNWMRC-QMMMGPOBSA-N 0 0 190.206 0.476 10 0 ACAERN Cc1cc2c(N)c(C)nn2c(N)n1 258101983 573711021 /nfs/dbraw/zinc/71/10/21/573711021.db2.gz XVQYPXLQHKKDCZ-UHFFFAOYSA-N 0 0 177.211 0.511 10 0 ACAERN O=C1CCCCC[C@@H]1C[C@@H](O)CO 122182485 573711026 /nfs/dbraw/zinc/71/10/26/573711026.db2.gz VYDRNKDFDUVUCQ-RKDXNWHRSA-N 0 0 186.251 0.879 10 0 ACAERN C[C@H]1SCCC[C@H]1[NH2+]CC(=O)[O-] 86943216 573711056 /nfs/dbraw/zinc/71/10/56/573711056.db2.gz UNUVOBVDRJNPSD-RNFRBKRXSA-N 0 0 189.280 0.945 10 0 ACAERN NOCC[C@H]1CCCCS1(=O)=O 257854141 573711072 /nfs/dbraw/zinc/71/10/72/573711072.db2.gz POPMKBBYUYXKEN-SSDOTTSWSA-N 0 0 193.268 0.234 10 0 ACAERN c1cc2c([nH]1)CC[C@@H]2NC1=NCCO1 238011943 573711080 /nfs/dbraw/zinc/71/10/80/573711080.db2.gz FMGVJOOVHXENRX-VIFPVBQESA-N 0 0 191.234 0.978 10 0 ACAERN C[C@@H]1C[C@@](C(=O)[O-])([NH+](C)C)CS1 86940153 573711091 /nfs/dbraw/zinc/71/10/91/573711091.db2.gz VPYYWHBTWCKECQ-HTRCEHHLSA-N 0 0 189.280 0.897 10 0 ACAERN CN1CCc2sc(C(=N)N)nc2C1 75847742 573711099 /nfs/dbraw/zinc/71/10/99/573711099.db2.gz FRPWDKKOTSYJBA-UHFFFAOYSA-N 0 0 196.279 0.415 10 0 ACAERN Cc1ccc2[nH]c(=O)n(N)c2c1 108264667 573711137 /nfs/dbraw/zinc/71/11/37/573711137.db2.gz UAUANLHSJQHOGT-UHFFFAOYSA-N 0 0 163.180 0.764 10 0 ACAERN CN1CCc2[nH]c(C=O)cc2C1 108264767 573711151 /nfs/dbraw/zinc/71/11/51/573711151.db2.gz FTDHMLQSLUJLLQ-UHFFFAOYSA-N 0 0 164.208 0.815 10 0 ACAERN O=C1NCCCN1C[C@@H](O)C(F)F 236555130 573711198 /nfs/dbraw/zinc/71/11/98/573711198.db2.gz CESCIZYMCDOHHT-RXMQYKEDSA-N 0 0 194.181 0.028 10 0 ACAERN CC[C@@H]1C[C@H](O)[C@@H](C(=O)OC)CO1 259559982 573711199 /nfs/dbraw/zinc/71/11/99/573711199.db2.gz IHAAUAVJUPWLND-CSMHCCOUSA-N 0 0 188.223 0.335 10 0 ACAERN COC(=O)[C@]1(O)CS[C@H](C)C1 86940601 573711228 /nfs/dbraw/zinc/71/12/28/573711228.db2.gz ORZJQXVIDLVGMX-IYSWYEEDSA-N 0 0 176.237 0.416 10 0 ACAERN c1cc2c([nH]1)[C@@H](NC1=NCCO1)CO2 238012169 573711251 /nfs/dbraw/zinc/71/12/51/573711251.db2.gz KBOARIMIEAPYGS-LURJTMIESA-N 0 0 193.206 0.424 10 0 ACAERN Cc1cnc2cc(CO)nn2c1 238490899 573711260 /nfs/dbraw/zinc/71/12/60/573711260.db2.gz IRHXABRRMOCGNY-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN C[C@H]1CC2(CS1)CC(=O)NC(=O)C2 86940913 573711287 /nfs/dbraw/zinc/71/12/87/573711287.db2.gz NNKNKYUZSOBNNM-LURJTMIESA-N 0 0 199.275 0.935 10 0 ACAERN C[N@@H+]1CC[C@](O)(Cc2ccccn2)C1 83950636 573711296 /nfs/dbraw/zinc/71/12/96/573711296.db2.gz VRNMTEXTTCIEIN-NSHDSACASA-N 0 0 192.262 0.691 10 0 ACAERN CC(C)(O)Cn1cc[nH]c1=O 108264507 573711319 /nfs/dbraw/zinc/71/13/19/573711319.db2.gz NZZPODPKOYZJPM-UHFFFAOYSA-N 0 0 156.185 0.360 10 0 ACAERN O=C1CCOC(=O)CCCCN1 197510295 573713933 /nfs/dbraw/zinc/71/39/33/573713933.db2.gz LWMDWJWKIXNEON-UHFFFAOYSA-N 0 0 171.196 0.220 10 0 ACAERN COc1ccc(OC)c(ON)c1 258102008 573713263 /nfs/dbraw/zinc/71/32/63/573713263.db2.gz XWMQUFLAVWELDA-UHFFFAOYSA-N 0 0 169.180 0.956 10 0 ACAERN CC[C@H]1C[C@]2(CCO1)COC(N)=N2 83964335 573713267 /nfs/dbraw/zinc/71/32/67/573713267.db2.gz YVUXLGAIKPKDKH-IONNQARKSA-N 0 0 184.239 0.659 10 0 ACAERN COCCc1nc2ccc(N)cn2n1 258096434 573713940 /nfs/dbraw/zinc/71/39/40/573713940.db2.gz XSAGOUDMFKGUQS-UHFFFAOYSA-N 0 0 192.222 0.500 10 0 ACAERN CC(=O)CCN1O[C@H](C2CC2)CC1=O 257855100 573713976 /nfs/dbraw/zinc/71/39/76/573713976.db2.gz PUSLRPPAWYJFGA-VIFPVBQESA-N 0 0 197.234 0.908 10 0 ACAERN O=S1(=O)CCC[C@H]1C[C@H](F)CO 257855045 573713987 /nfs/dbraw/zinc/71/39/87/573713987.db2.gz PTVDZNFOGNVTBK-BQBZGAKWSA-N 0 0 196.243 0.284 10 0 ACAERN O[C@H](CNc1ncns1)C(F)F 236559227 573714006 /nfs/dbraw/zinc/71/40/06/573714006.db2.gz BSJDLSOZAVIOGV-GSVOUGTGSA-N 0 0 195.194 0.576 10 0 ACAERN CC(=O)CN1CC(C)C1 108280232 573714007 /nfs/dbraw/zinc/71/40/07/573714007.db2.gz KBJMFRMQCDSLFJ-UHFFFAOYSA-N 0 0 127.187 0.527 10 0 ACAERN Cc1[nH]ccc1[C@H]([NH3+])C(=O)[O-] 238493370 573713283 /nfs/dbraw/zinc/71/32/83/573713283.db2.gz ZVOYPKGNORLURS-LURJTMIESA-N 0 0 154.169 0.408 10 0 ACAERN CC(=O)CN1CCC1 108279834 573713284 /nfs/dbraw/zinc/71/32/84/573713284.db2.gz SEBUQGAVVNSOTE-UHFFFAOYSA-N 0 0 113.160 0.281 10 0 ACAERN Cc1cc(C[C@@](C)([NH3+])C(=O)[O-])ccn1 238492951 573713292 /nfs/dbraw/zinc/71/32/92/573713292.db2.gz WVEFEQDIPKNLFL-SNVBAGLBSA-N 0 0 194.234 0.735 10 0 ACAERN CC[C@]1(C2CC2)COC(N)=N1 83964753 573713297 /nfs/dbraw/zinc/71/32/97/573713297.db2.gz BKBOLDFZDDDGJE-MRVPVSSYSA-N 0 0 154.213 0.890 10 0 ACAERN CN(CCC1CCCC1)CNN 259172433 573713304 /nfs/dbraw/zinc/71/33/04/573713304.db2.gz UOTVKJMBEADGNP-UHFFFAOYSA-N 0 0 171.288 0.919 10 0 ACAERN CC[C@@H]1C[C@]2(CCO1)COC(N)=N2 83964333 573713346 /nfs/dbraw/zinc/71/33/46/573713346.db2.gz YVUXLGAIKPKDKH-VXNVDRBHSA-N 0 0 184.239 0.659 10 0 ACAERN CC1(c2nnc(CN)o2)CCOCC1 258095294 573713348 /nfs/dbraw/zinc/71/33/48/573713348.db2.gz NJPWXDKLNQPOBW-UHFFFAOYSA-N 0 0 197.238 0.596 10 0 ACAERN Cc1[nH]ccc1[C@@H]([NH3+])CO 238493270 573713355 /nfs/dbraw/zinc/71/33/55/573713355.db2.gz SGIQTBYJFOYBAB-ZETCQYMHSA-N 0 0 140.186 0.315 10 0 ACAERN Cc1c[nH]c2nc(=O)c3cn[nH]c3n12 238492516 573713394 /nfs/dbraw/zinc/71/33/94/573713394.db2.gz RRSWNOGZWCMNRR-UHFFFAOYSA-N 0 0 189.178 0.207 10 0 ACAERN CC(C)[C@@]1(C)COC(N)=N1 83964781 573713395 /nfs/dbraw/zinc/71/33/95/573713395.db2.gz LVFZZDTXWVIAHV-SSDOTTSWSA-N 0 0 142.202 0.746 10 0 ACAERN CC(C)[NH2+]Cc1[nH]cnc1C(=O)[O-] 257854400 573713400 /nfs/dbraw/zinc/71/34/00/573713400.db2.gz AKRJAIRAVQKPMB-UHFFFAOYSA-N 0 0 183.211 0.606 10 0 ACAERN CC1C[C@@H]2C(=O)N(CCO)C(=O)[C@H]2C1 124947979 573713422 /nfs/dbraw/zinc/71/34/22/573713422.db2.gz XGWAAQRTCTUEBN-YUMQZZPRSA-N 0 0 197.234 0.010 10 0 ACAERN NOCCc1ccc2c(c1F)OCO2 258094786 573713427 /nfs/dbraw/zinc/71/34/27/573713427.db2.gz JZWRHOXXEPGQEA-UHFFFAOYSA-N 0 0 199.181 0.987 10 0 ACAERN NC1=N[C@H]([C@@H]2CCCOC2)CO1 83964963 573713428 /nfs/dbraw/zinc/71/34/28/573713428.db2.gz IPIIBBSFDABAEL-RQJHMYQMSA-N 0 0 170.212 0.127 10 0 ACAERN CC(C)[C@H]1C[C@]2(CCO1)COC(N)=N2 83964796 573713437 /nfs/dbraw/zinc/71/34/37/573713437.db2.gz BLTIHCKBNVPKJV-PSASIEDQSA-N 0 0 198.266 0.905 10 0 ACAERN O[C@H]1CCOC[C@H]1CCF 236561208 573713438 /nfs/dbraw/zinc/71/34/38/573713438.db2.gz AMFGTNNEFZRGLZ-RQJHMYQMSA-N 0 0 148.177 0.743 10 0 ACAERN O[C@@H](c1cnccn1)C1(O)CCCC1 236546467 573713478 /nfs/dbraw/zinc/71/34/78/573713478.db2.gz OPRYKWKXOWMNCY-VIFPVBQESA-N 0 0 194.234 0.815 10 0 ACAERN OCCc1ncc2sccn12 75864268 573713484 /nfs/dbraw/zinc/71/34/84/573713484.db2.gz JSXUFNKBASFYJM-UHFFFAOYSA-N 0 0 168.221 0.931 10 0 ACAERN O[C@H](CNc1cnccn1)C(F)F 236556554 573713485 /nfs/dbraw/zinc/71/34/85/573713485.db2.gz MKOQHSOHRTWKLQ-RXMQYKEDSA-N 0 0 189.165 0.515 10 0 ACAERN O=C([O-])Cc1coc([C@@H]2CC[NH2+]C2)n1 258101915 573713495 /nfs/dbraw/zinc/71/34/95/573713495.db2.gz NPMJLSVPVTYRBE-ZCFIWIBFSA-N 0 0 196.206 0.379 10 0 ACAERN CCc1ccnc([C@@H](N)CO)n1 259173393 573713518 /nfs/dbraw/zinc/71/35/18/573713518.db2.gz UGXVTRIZMZMHDG-ZETCQYMHSA-N 0 0 167.212 0.031 10 0 ACAERN C[C@]1(c2nccs2)COC(=N)N1 83964748 573713529 /nfs/dbraw/zinc/71/35/29/573713529.db2.gz OVJOTUBLNBHRCD-SSDOTTSWSA-N 0 0 183.236 0.703 10 0 ACAERN C[C@H]1SCCC[C@]1([NH3+])C(=O)[O-] 86946853 573713536 /nfs/dbraw/zinc/71/35/36/573713536.db2.gz MUQYMYYPMJUIDX-IYSWYEEDSA-N 0 0 175.253 0.684 10 0 ACAERN COc1cccc(C[C@@](C)(O)CO)c1 257854263 573713538 /nfs/dbraw/zinc/71/35/38/573713538.db2.gz PRDYGHBFPLVXOG-LLVKDONJSA-N 0 0 196.246 0.981 10 0 ACAERN CNC(=S)c1cnn(C)c1 75856499 573713560 /nfs/dbraw/zinc/71/35/60/573713560.db2.gz SPIVRVJJJNJIBD-UHFFFAOYSA-N 0 0 155.226 0.315 10 0 ACAERN Cn1c2c(cnc1=O)CCCN2 258101972 573713599 /nfs/dbraw/zinc/71/35/99/573713599.db2.gz XVIZRCXDEBVJFS-UHFFFAOYSA-N 0 0 165.196 0.138 10 0 ACAERN Cc1nc2c([O-])cncn2n1 238493017 573713656 /nfs/dbraw/zinc/71/36/56/573713656.db2.gz FSMBRTNOQYBFGI-UHFFFAOYSA-N 0 0 150.141 0.138 10 0 ACAERN O=c1[nH]c2c(F)cccc2n1CCO 108269772 573713657 /nfs/dbraw/zinc/71/36/57/573713657.db2.gz PUEOXFUOGSWXLZ-UHFFFAOYSA-N 0 0 196.181 0.873 10 0 ACAERN NC1=N[C@@H]2CCCC[C@H]2C(=O)N1 108276132 573713662 /nfs/dbraw/zinc/71/36/62/573713662.db2.gz NNFFFVFLFDDXRM-PHDIDXHHSA-N 0 0 167.212 0.830 10 0 ACAERN CSC(=O)c1nccc(N)n1 257854456 573713682 /nfs/dbraw/zinc/71/36/82/573713682.db2.gz ANEVGLUORSQEQS-UHFFFAOYSA-N 0 0 169.209 0.562 10 0 ACAERN Cc1cc2nc[nH]c2c(=O)n1C 238493244 573713703 /nfs/dbraw/zinc/71/37/03/573713703.db2.gz DAACDLXLINSVIF-UHFFFAOYSA-N 0 0 163.180 0.570 10 0 ACAERN NOCCC[C@H]1CCCS1(=O)=O 258096410 573713705 /nfs/dbraw/zinc/71/37/05/573713705.db2.gz XROZRHVUFYIUGP-ZETCQYMHSA-N 0 0 193.268 0.234 10 0 ACAERN CC(C)(C)[C@@H]1COC(N)=N1 83964914 573713708 /nfs/dbraw/zinc/71/37/08/573713708.db2.gz JLLRSOPEKYHMCN-YFKPBYRVSA-N 0 0 142.202 0.746 10 0 ACAERN CCS(=O)(=O)c1ncc(C)n1C 257855305 573713734 /nfs/dbraw/zinc/71/37/34/573713734.db2.gz CZDIEFYTXDOFGF-UHFFFAOYSA-N 0 0 188.252 0.522 10 0 ACAERN O[C@H]1CCOC[C@H]1C1CCOCC1 236560815 573713752 /nfs/dbraw/zinc/71/37/52/573713752.db2.gz CQKQEUUDYXFORS-UWVGGRQHSA-N 0 0 186.251 0.810 10 0 ACAERN Cc1nc2c(N)nc(N)nc2s1 238492431 573713785 /nfs/dbraw/zinc/71/37/85/573713785.db2.gz UIVCWPPLMUDDQK-UHFFFAOYSA-N 0 0 181.224 0.559 10 0 ACAERN C[C@H]1CC[C@@]2(COC(N)=N2)C1 83964586 573713786 /nfs/dbraw/zinc/71/37/86/573713786.db2.gz LSETXKFSWASQNK-XPUUQOCRSA-N 0 0 154.213 0.890 10 0 ACAERN O=C([O-])c1cn[nH]c1C[NH2+]C1CC1 257854392 573713787 /nfs/dbraw/zinc/71/37/87/573713787.db2.gz AKFRXUVMLBIWJH-UHFFFAOYSA-N 0 0 181.195 0.360 10 0 ACAERN CC(C)Cc1nnn(C)c1N 83962573 573713819 /nfs/dbraw/zinc/71/38/19/573713819.db2.gz BREYVXLFMGEIFX-UHFFFAOYSA-N 0 0 154.217 0.596 10 0 ACAERN Cn1ccn(-c2ccccc2O)c1=O 108268081 573713822 /nfs/dbraw/zinc/71/38/22/573713822.db2.gz OUYKGEBTDBVPOS-UHFFFAOYSA-N 0 0 190.202 0.882 10 0 ACAERN C[C@H]1NC(=O)[C@@H](c2ccccc2)C1=O 238492485 573713838 /nfs/dbraw/zinc/71/38/38/573713838.db2.gz ORHCEBRVFQBUCA-APPZFPTMSA-N 0 0 189.214 0.858 10 0 ACAERN C[C@H]1NC(=O)c2ccccc2[C@@H]1O 238493314 573713860 /nfs/dbraw/zinc/71/38/60/573713860.db2.gz QOICNTQBMPRGPF-HZGVNTEJSA-N 0 0 177.203 0.852 10 0 ACAERN COc1cccc(C[C@](C)(O)CO)c1 257854265 573713871 /nfs/dbraw/zinc/71/38/71/573713871.db2.gz PRDYGHBFPLVXOG-NSHDSACASA-N 0 0 196.246 0.981 10 0 ACAERN CN1CCC[C@H]1c1coc(CCO)n1 258095477 573713877 /nfs/dbraw/zinc/71/38/77/573713877.db2.gz NMDGOAJTPFOUPK-VIFPVBQESA-N 0 0 196.250 0.976 10 0 ACAERN CC(C)C(=O)c1nncn1C 75854674 573713881 /nfs/dbraw/zinc/71/38/81/573713881.db2.gz DRCJBGZPMHYXFC-UHFFFAOYSA-N 0 0 153.185 0.654 10 0 ACAERN C[C@@H]([NH3+])CC1=N[C@@H](C(=O)[O-])CS1 257854185 573713905 /nfs/dbraw/zinc/71/39/05/573713905.db2.gz PPLJSXOABGKMSY-RFZPGFLSSA-N 0 0 188.252 0.322 10 0 ACAERN Cc1c(O)ccc(CON)c1O 258096083 573713914 /nfs/dbraw/zinc/71/39/14/573713914.db2.gz XHVFTVZASQGMNE-UHFFFAOYSA-N 0 0 169.180 0.797 10 0 ACAERN CCOCC(C)(C)C[NH2+]CC(=O)[O-] 393554930 573713925 /nfs/dbraw/zinc/71/39/25/573713925.db2.gz LAZBRDRZWUHHHD-UHFFFAOYSA-N 0 0 189.255 0.723 10 0 ACAERN Cc1n[nH]c(C)c1-c1noc(CN)n1 75878948 573719466 /nfs/dbraw/zinc/71/94/66/573719466.db2.gz PONRQPUGLHVXCH-UHFFFAOYSA-N 0 0 193.210 0.535 10 0 ACAERN Cc1cnn(-c2cc(C)[nH]c(=O)n2)c1 238494873 573719483 /nfs/dbraw/zinc/71/94/83/573719483.db2.gz ONJUXYSGYAULDU-UHFFFAOYSA-N 0 0 190.206 0.985 10 0 ACAERN CC(=O)[C@H](C)c1nc(N)n[nH]1 108282639 573719487 /nfs/dbraw/zinc/71/94/87/573719487.db2.gz VGTMKLMREDENTK-VKHMYHEASA-N 0 0 154.173 0.079 10 0 ACAERN C[C@@H]1CCC[C@@]12COC(N)=N2 83965123 573719492 /nfs/dbraw/zinc/71/94/92/573719492.db2.gz XFNATYRLMUPTPZ-HTRCEHHLSA-N 0 0 154.213 0.890 10 0 ACAERN C[C@@H]1NC2(CCC2)CNC1=O 108282729 573719507 /nfs/dbraw/zinc/71/95/07/573719507.db2.gz JQUQEKMGJRWDBI-LURJTMIESA-N 0 0 154.213 0.017 10 0 ACAERN Nc1cc(Cl)no1 257856166 573719515 /nfs/dbraw/zinc/71/95/15/573719515.db2.gz UBTDSVAYNBZOIS-UHFFFAOYSA-N 0 0 118.523 0.910 10 0 ACAERN Cc1cncc(-c2cncc(N)n2)n1 238494207 573719524 /nfs/dbraw/zinc/71/95/24/573719524.db2.gz IIEYPEFHTFDSFW-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CC(=O)[C@H](C)c1nc[nH]n1 108280861 573719528 /nfs/dbraw/zinc/71/95/28/573719528.db2.gz CQQSVLVNSJZNRQ-BYPYZUCNSA-N 0 0 139.158 0.497 10 0 ACAERN O=C1N[C@@]2(CCCOC2)CO1 83965457 573719538 /nfs/dbraw/zinc/71/95/38/573719538.db2.gz HFWQQQDDYQUANG-SSDOTTSWSA-N 0 0 157.169 0.275 10 0 ACAERN C[C@H]1OC2=C(C(=O)NCCCN2)[C@H]1C 238494923 573719539 /nfs/dbraw/zinc/71/95/39/573719539.db2.gz VWRJBHCONVKFKI-NKWVEPMBSA-N 0 0 196.250 0.362 10 0 ACAERN C[C@H](O)c1ccc(-n2cncn2)nc1 124953398 573719555 /nfs/dbraw/zinc/71/95/55/573719555.db2.gz RFPVGNHBIUDODU-ZETCQYMHSA-N 0 0 190.206 0.716 10 0 ACAERN C1CS/C(=C2\NCCS2)N1 238029204 573719557 /nfs/dbraw/zinc/71/95/57/573719557.db2.gz LXQQDELXIRJFAM-AATRIKPKSA-N 0 0 174.294 0.786 10 0 ACAERN CCCOCCC[NH2+][C@@H](C)C(N)=O 130947607 573718859 /nfs/dbraw/zinc/71/88/59/573718859.db2.gz ZXSVGDOQISLSCS-QMMMGPOBSA-N 0 0 188.271 0.267 10 0 ACAERN C/C=C/[C@@H](N)C(=O)OC(C)C 238029792 573718871 /nfs/dbraw/zinc/71/88/71/573718871.db2.gz FCJIDYKTZLMASH-SMMXGFFBSA-N 0 0 157.213 0.841 10 0 ACAERN C[NH+]1CCC2(CC1)COC(=O)N2 83965918 573718873 /nfs/dbraw/zinc/71/88/73/573718873.db2.gz IMCGNXBJTWWKMH-UHFFFAOYSA-N 0 0 170.212 0.191 10 0 ACAERN O[C@@H]1CC[C@@H](n2ccnn2)C1 108282404 573718878 /nfs/dbraw/zinc/71/88/78/573718878.db2.gz KBVHXHYIBWOFPS-RNFRBKRXSA-N 0 0 153.185 0.364 10 0 ACAERN O=Cc1[nH]c(=O)[nH]c1Cl 108281799 573718902 /nfs/dbraw/zinc/71/89/02/573718902.db2.gz IYPDKTZXHRFREO-UHFFFAOYSA-N 0 0 146.533 0.169 10 0 ACAERN O[C@H]1CC[C@H](n2ccnn2)C1 108282402 573718930 /nfs/dbraw/zinc/71/89/30/573718930.db2.gz KBVHXHYIBWOFPS-BQBZGAKWSA-N 0 0 153.185 0.364 10 0 ACAERN Cc1cncc([C@H]2COCC(=O)N2)c1 238493881 573718943 /nfs/dbraw/zinc/71/89/43/573718943.db2.gz LUSFEXPGRKOUEI-SECBINFHSA-N 0 0 192.218 0.578 10 0 ACAERN Cc1ncc2c(N)n[nH]c2n1 108281897 573718953 /nfs/dbraw/zinc/71/89/53/573718953.db2.gz CMVSJXDBBVOGKK-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN Oc1c[nH]c(-c2ncccn2)n1 236576452 573718974 /nfs/dbraw/zinc/71/89/74/573718974.db2.gz XBCAAMZYHXDEDE-UHFFFAOYSA-N 0 0 162.152 0.572 10 0 ACAERN CC(C)C[C@H]1NC(=O)C[C@@H]1C(N)=O 215323583 573718991 /nfs/dbraw/zinc/71/89/91/573718991.db2.gz DYPOHOYVXRKOJJ-NKWVEPMBSA-N 0 0 184.239 0.023 10 0 ACAERN COCC[C@]1(C(=O)[O-])CCC[NH2+]1 215728719 573718997 /nfs/dbraw/zinc/71/89/97/573718997.db2.gz SEQWSUPYCXYDSH-QMMMGPOBSA-N 0 0 173.212 0.230 10 0 ACAERN O[C@@H]1CCC[C@@H]1n1nccn1 108282455 573719020 /nfs/dbraw/zinc/71/90/20/573719020.db2.gz ZXLLCTQSJZESPJ-NKWVEPMBSA-N 0 0 153.185 0.364 10 0 ACAERN CC(=O)C[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1C 223291014 573719039 /nfs/dbraw/zinc/71/90/39/573719039.db2.gz NACGKNMWLDEFBP-JGVFFNPUSA-N 0 0 185.223 0.513 10 0 ACAERN COc1ccnc2c(C=O)c(C)nn12 257856873 573719051 /nfs/dbraw/zinc/71/90/51/573719051.db2.gz QCKHKLQKKVQSHV-UHFFFAOYSA-N 0 0 191.190 0.859 10 0 ACAERN CC[C@H](C)OC(=O)[C@@H]1CNC(=O)C1 393555860 573719054 /nfs/dbraw/zinc/71/90/54/573719054.db2.gz RYGWKYHFYWEBFZ-BQBZGAKWSA-N 0 0 185.223 0.464 10 0 ACAERN Cn1cc([C@@H]2COC(=O)N2)cn1 83966082 573719055 /nfs/dbraw/zinc/71/90/55/573719055.db2.gz YORRRAXPLMSHBV-LURJTMIESA-N 0 0 167.168 0.201 10 0 ACAERN CC(=N)NC(=O)C1=COCC1 238030358 573719063 /nfs/dbraw/zinc/71/90/63/573719063.db2.gz ZVDOBTZSWUQHCZ-UHFFFAOYSA-N 0 0 154.169 0.404 10 0 ACAERN CC[C@H]1C[C@@]2(CCO1)C[NH+]=C(N)O2 83966427 573719083 /nfs/dbraw/zinc/71/90/83/573719083.db2.gz PSZHFGZLYUSUJI-CBAPKCEASA-N 0 0 184.239 0.659 10 0 ACAERN C[C@H]1CC(=O)C[C@@H]1CO 197538471 573719088 /nfs/dbraw/zinc/71/90/88/573719088.db2.gz YHBJDVGHCSXKGD-NTSWFWBYSA-N 0 0 128.171 0.594 10 0 ACAERN C[C@H]1NC([C@H](O)c2ccccc2)=NO1 238493855 573719091 /nfs/dbraw/zinc/71/90/91/573719091.db2.gz XPXWLJCGCMKDMM-IONNQARKSA-N 0 0 192.218 0.999 10 0 ACAERN C[C@H]1CC(=O)C[C@H]1CO 197538497 573719094 /nfs/dbraw/zinc/71/90/94/573719094.db2.gz YHBJDVGHCSXKGD-WDSKDSINSA-N 0 0 128.171 0.594 10 0 ACAERN NC1=[NH+]C[C@@H](C2CCOCC2)O1 83966309 573719126 /nfs/dbraw/zinc/71/91/26/573719126.db2.gz DWYJIYBROTXOJU-ZETCQYMHSA-N 0 0 170.212 0.127 10 0 ACAERN O[C@@H]1CCC[C@H]1n1ccnn1 108282439 573719134 /nfs/dbraw/zinc/71/91/34/573719134.db2.gz UXMVORLVANTHDT-RNFRBKRXSA-N 0 0 153.185 0.364 10 0 ACAERN CC(C)OCC1=CN=CS1(=O)=O 258098014 573719144 /nfs/dbraw/zinc/71/91/44/573719144.db2.gz IKTOQFYZNKSOTK-UHFFFAOYSA-N 0 0 189.236 0.710 10 0 ACAERN Oc1c[nH]c([C@@H]2CCCO2)n1 236575297 573719147 /nfs/dbraw/zinc/71/91/47/573719147.db2.gz OUQWIAKKQJBWDL-YFKPBYRVSA-N 0 0 154.169 0.967 10 0 ACAERN C/C=C/[C@@H](CO)CCO 238028981 573719153 /nfs/dbraw/zinc/71/91/53/573719153.db2.gz CHZXOIINZZQEPV-TYWZFMJISA-N 0 0 130.187 0.553 10 0 ACAERN C[C@@H](O)CCn1nccn1 108281115 573719155 /nfs/dbraw/zinc/71/91/55/573719155.db2.gz BOFRVLQXLXXHKS-ZCFIWIBFSA-N 0 0 141.174 0.049 10 0 ACAERN O=Cc1cnc2nnc(C3CC3)n2c1 257855882 573719156 /nfs/dbraw/zinc/71/91/56/573719156.db2.gz PWTTZSPVJJGWDG-UHFFFAOYSA-N 0 0 188.190 0.814 10 0 ACAERN Cc1nn(C)c(C)c1[C@H]1CNC(=[NH2+])O1 83966401 573719161 /nfs/dbraw/zinc/71/91/61/573719161.db2.gz NJPASWRJCMHBFT-SSDOTTSWSA-N 0 0 194.238 0.423 10 0 ACAERN COC(=O)CC[C@H]1CCOC[C@H]1O 257856852 573719188 /nfs/dbraw/zinc/71/91/88/573719188.db2.gz QCFIINNJDYKTOT-JGVFFNPUSA-N 0 0 188.223 0.337 10 0 ACAERN CC(C)C[C@H]1C[NH+]=C(N)O1 83966281 573719206 /nfs/dbraw/zinc/71/92/06/573719206.db2.gz HWQBCRBKQOGYHQ-LURJTMIESA-N 0 0 142.202 0.746 10 0 ACAERN C[C@@]1(NC(N)=O)[C@H]2CC=C[C@H]21 238494586 573719208 /nfs/dbraw/zinc/71/92/08/573719208.db2.gz PPGUMIVXPYIBKO-CHKWXVPMSA-N 0 0 152.197 0.619 10 0 ACAERN O[C@H]1CCC[C@H]1n1ccnn1 108282434 573719212 /nfs/dbraw/zinc/71/92/12/573719212.db2.gz UXMVORLVANTHDT-RQJHMYQMSA-N 0 0 153.185 0.364 10 0 ACAERN CC(=O)C[C@@H]1CC[C@@H](C(=O)[O-])[N@@H+]1C 223291130 573719237 /nfs/dbraw/zinc/71/92/37/573719237.db2.gz NACGKNMWLDEFBP-YUMQZZPRSA-N 0 0 185.223 0.513 10 0 ACAERN NC1=[NH+]C[C@@H]([C@@H]2CCCOC2)O1 83966286 573719263 /nfs/dbraw/zinc/71/92/63/573719263.db2.gz DDRTXWHNZRWZGC-RQJHMYQMSA-N 0 0 170.212 0.127 10 0 ACAERN Cn1cc([C@H]2COC(=O)N2)cn1 83966083 573719277 /nfs/dbraw/zinc/71/92/77/573719277.db2.gz YORRRAXPLMSHBV-ZCFIWIBFSA-N 0 0 167.168 0.201 10 0 ACAERN O=C([O-])c1oncc1C1CC[NH2+]CC1 257855941 573719323 /nfs/dbraw/zinc/71/93/23/573719323.db2.gz PZEPOFWVWZQSGP-UHFFFAOYSA-N 0 0 196.206 0.840 10 0 ACAERN CC[N@H+](C)C[C@@H](O)CCC(=O)[O-] 258889940 573719343 /nfs/dbraw/zinc/71/93/43/573719343.db2.gz GZOPDBNADCFHAO-ZETCQYMHSA-N 0 0 175.228 0.164 10 0 ACAERN COC(=O)[C@@H](N)C(F)(F)C1CCC1 257856903 573719350 /nfs/dbraw/zinc/71/93/50/573719350.db2.gz QDUSPRFHULEOTA-ZCFIWIBFSA-N 0 0 193.193 0.922 10 0 ACAERN Oc1c[nH]c(-c2cnccn2)n1 236576278 573719382 /nfs/dbraw/zinc/71/93/82/573719382.db2.gz JLCLDRWVMCWTAN-UHFFFAOYSA-N 0 0 162.152 0.572 10 0 ACAERN Cc1cc2c(=O)[nH]c(=O)[nH]c2o1 238494099 573719391 /nfs/dbraw/zinc/71/93/91/573719391.db2.gz UFAJESCWSRJJLI-UHFFFAOYSA-N 0 0 166.136 0.118 10 0 ACAERN Cc1ncccc1[C@@H](O)CCO 238494808 573719403 /nfs/dbraw/zinc/71/94/03/573719403.db2.gz IMPTXJWVCIHZHJ-VIFPVBQESA-N 0 0 167.208 0.806 10 0 ACAERN CC(C)(C)N1N=C([O-])C(CC[NH3+])C1=O 257855762 573719406 /nfs/dbraw/zinc/71/94/06/573719406.db2.gz FUNFWUKSTHAGQM-UHFFFAOYSA-N 0 0 199.254 0.551 10 0 ACAERN C[C@H](O)CC(C)(C)CN[S@@](C)=O 393555568 573719427 /nfs/dbraw/zinc/71/94/27/573719427.db2.gz MNBSIPVGFUSPSX-JVXZTZIISA-N 0 0 193.312 0.667 10 0 ACAERN C[NH+](C)C[C@@H]1CC[C@@H](CC(=O)[O-])C1=O 238320543 573719443 /nfs/dbraw/zinc/71/94/43/573719443.db2.gz DVBNAIAXYBMJCQ-YUMQZZPRSA-N 0 0 199.250 0.618 10 0 ACAERN C[C@H]1CCC[C@]12COC(N)=N2 83965128 573719444 /nfs/dbraw/zinc/71/94/44/573719444.db2.gz XFNATYRLMUPTPZ-XPUUQOCRSA-N 0 0 154.213 0.890 10 0 ACAERN OCCn1nccc1Cl 108281805 573719446 /nfs/dbraw/zinc/71/94/46/573719446.db2.gz PXZPAHMBAJOSEB-UHFFFAOYSA-N 0 0 146.577 0.529 10 0 ACAERN O=Cc1ccc2c(n1)OCC2 108281876 573719451 /nfs/dbraw/zinc/71/94/51/573719451.db2.gz XDAARZCHRKVMRE-UHFFFAOYSA-N 0 0 149.149 0.829 10 0 ACAERN Cc1ccc([C@]([NH3+])(CO)C(=O)[O-])cc1 238493914 573719455 /nfs/dbraw/zinc/71/94/55/573719455.db2.gz RYELNFVBSGADQH-SNVBAGLBSA-N 0 0 195.218 0.226 10 0 ACAERN C/C(=C/c1cc(CO)ccn1)CO 238042839 573721451 /nfs/dbraw/zinc/72/14/51/573721451.db2.gz LYSPZXYUXMWKDA-YWEYNIOJSA-N 0 0 179.219 0.970 10 0 ACAERN CC(C)[C@H]1C[C@@]2(CCO1)C[NH+]=C(N)O2 83966435 573721452 /nfs/dbraw/zinc/72/14/52/573721452.db2.gz PPRFCZSHOKASJD-SCZZXKLOSA-N 0 0 198.266 0.905 10 0 ACAERN NC1=[NH+]C[C@@H]([C@H]2CCCOC2)O1 83966283 573721473 /nfs/dbraw/zinc/72/14/73/573721473.db2.gz DDRTXWHNZRWZGC-BQBZGAKWSA-N 0 0 170.212 0.127 10 0 ACAERN O[C@H]1CC[C@@H](n2cnnc2)C1 108282386 573721485 /nfs/dbraw/zinc/72/14/85/573721485.db2.gz SFAIYMLBYQAUOP-RQJHMYQMSA-N 0 0 153.185 0.364 10 0 ACAERN CCOC(=O)[C@H](N)CC1(C)COC1 258106044 573721500 /nfs/dbraw/zinc/72/15/00/573721500.db2.gz YMDGFZVYPIYUET-SSDOTTSWSA-N 0 0 187.239 0.303 10 0 ACAERN [O-]c1cnn([C@H]2CCCC[NH2+]2)c1 257856714 573720792 /nfs/dbraw/zinc/72/07/92/573720792.db2.gz APSZHFAQTYKAQN-QMMMGPOBSA-N 0 0 167.212 0.861 10 0 ACAERN CC(C)(C)NC(=O)C(=O)N1CCCC1 146104870 573720801 /nfs/dbraw/zinc/72/08/01/573720801.db2.gz ZAYYAJZZSUROCK-UHFFFAOYSA-N 0 0 198.266 0.524 10 0 ACAERN Cn1nccc1[C@@H](F)CO 108281544 573720806 /nfs/dbraw/zinc/72/08/06/573720806.db2.gz RGQMSBSJDNCYRP-YFKPBYRVSA-N 0 0 144.149 0.423 10 0 ACAERN C[C@H]1Cc2conc2NC1=O 108282180 573720814 /nfs/dbraw/zinc/72/08/14/573720814.db2.gz KQOCSRLNPSDSGH-BYPYZUCNSA-N 0 0 152.153 0.805 10 0 ACAERN CC(C)(C)OCCCONC(N)=O 393556102 573720825 /nfs/dbraw/zinc/72/08/25/573720825.db2.gz NSQWDYNAAQPGNR-UHFFFAOYSA-N 0 0 190.243 0.792 10 0 ACAERN CC(=O)[C@@]1(C)SCC[S@]1=O 223301820 573720832 /nfs/dbraw/zinc/72/08/32/573720832.db2.gz MSRUDPGKTJHIEK-QUBYGPBYSA-N 0 0 178.278 0.787 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573725041 /nfs/dbraw/zinc/72/50/41/573725041.db2.gz OEIOILLFHZOZDH-NTSWFWBYSA-N 0 0 172.253 0.359 10 0 ACAERN CN(C)I 142933873 573725063 /nfs/dbraw/zinc/72/50/63/573725063.db2.gz XTMWXULZPRKUTG-UHFFFAOYSA-N 0 0 170.981 0.898 10 0 ACAERN Cc1cnc2c(c1)C(=O)N(C)C2=O 142961795 573725071 /nfs/dbraw/zinc/72/50/71/573725071.db2.gz BNJKPTRBXVFZNZ-UHFFFAOYSA-N 0 0 176.175 0.616 10 0 ACAERN O=C1NC[C@H]([C@@H]2CCCOC2)O1 83967577 573725128 /nfs/dbraw/zinc/72/51/28/573725128.db2.gz MIPXFTWTVIDIMK-RNFRBKRXSA-N 0 0 171.196 0.521 10 0 ACAERN NC(=O)[C@@H]1CCC[C@@H]1F 257857229 573725137 /nfs/dbraw/zinc/72/51/37/573725137.db2.gz UHHUHVQIBAMYJQ-UHNVWZDZSA-N 0 0 131.150 0.610 10 0 ACAERN Cc1cnn(CCO)c1Cl 108284855 573725175 /nfs/dbraw/zinc/72/51/75/573725175.db2.gz XUAAKUWIMUAMKC-UHFFFAOYSA-N 0 0 160.604 0.837 10 0 ACAERN C[C@]1(CO)C(=O)CCCC[C@@H]1O 238495048 573725189 /nfs/dbraw/zinc/72/51/89/573725189.db2.gz KPXWFYXXRPQWLG-IONNQARKSA-N 0 0 172.224 0.489 10 0 ACAERN O=C1NC[C@@H]([C@@H]2CCOC2)O1 83967480 573725200 /nfs/dbraw/zinc/72/52/00/573725200.db2.gz FGDUUODZHLXPLJ-RITPCOANSA-N 0 0 157.169 0.131 10 0 ACAERN C[C@@]1(CO)COC[C@@H]1F 257857248 573725217 /nfs/dbraw/zinc/72/52/17/573725217.db2.gz UHXUFXTVFYZQIF-NTSWFWBYSA-N 0 0 134.150 0.353 10 0 ACAERN CC(=O)N[C@@H]1CC=CO[C@@H]1C 238495197 573725227 /nfs/dbraw/zinc/72/52/27/573725227.db2.gz VDYVQSZSEVRNAT-HTRCEHHLSA-N 0 0 155.197 0.814 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1=CCCCO1 108283887 573725246 /nfs/dbraw/zinc/72/52/46/573725246.db2.gz MLIPCUQDFFCYQX-ZCFIWIBFSA-N 0 0 157.169 0.093 10 0 ACAERN O=C1NCCN=C1c1cccs1 143017299 573725247 /nfs/dbraw/zinc/72/52/47/573725247.db2.gz UXJHQIUBXZCLNA-SSDOTTSWSA-N 0 0 180.232 0.990 10 0 ACAERN COCc1cccc([C@H]([NH3+])C(=O)[O-])c1 83968673 573725254 /nfs/dbraw/zinc/72/52/54/573725254.db2.gz DCYIHLWBTZEINZ-VIFPVBQESA-N 0 0 195.218 0.917 10 0 ACAERN C[S@@](=O)CC[C@@H]1CCC(=O)N1 238496090 573725256 /nfs/dbraw/zinc/72/52/56/573725256.db2.gz YYWPVDBWIMRCHB-UPONEAKYSA-N 0 0 175.253 0.034 10 0 ACAERN OCCCc1nnc2cccc(F)n12 257857820 573725273 /nfs/dbraw/zinc/72/52/73/573725273.db2.gz QINKIMMAGMSDTN-UHFFFAOYSA-N 0 0 195.197 0.793 10 0 ACAERN C[C@@H]([NH3+])c1cc(C(=O)[O-])no1 108283477 573725274 /nfs/dbraw/zinc/72/52/74/573725274.db2.gz YURTXZXBNYHVID-GSVOUGTGSA-N 0 0 156.141 0.393 10 0 ACAERN O=C1C[C@@H](O)CN1CC[C@@H]1CCOC1 236588547 573725279 /nfs/dbraw/zinc/72/52/79/573725279.db2.gz QXEGYTBQYYHZOV-RKDXNWHRSA-N 0 0 199.250 0.006 10 0 ACAERN NC(=O)C1=CCc2ccccc2N=N1 142908719 573725354 /nfs/dbraw/zinc/72/53/54/573725354.db2.gz VUMCYGBPHCVIAY-UHFFFAOYSA-N 0 0 187.202 0.967 10 0 ACAERN OC[C@H](O)C[C@H]1CCCCO1 142945646 573725372 /nfs/dbraw/zinc/72/53/72/573725372.db2.gz FSYXQXXPXYIIAQ-HTQZYQBOSA-N 0 0 160.213 0.299 10 0 ACAERN Cc1cc2c(=O)n(C)c(N)nc2n1C 238495186 573725377 /nfs/dbraw/zinc/72/53/77/573725377.db2.gz DKXZIJWDKGOZPL-UHFFFAOYSA-N 0 0 192.222 0.163 10 0 ACAERN CNCc1noc([C@H]2OCC[C@H]2C)n1 124963475 573725382 /nfs/dbraw/zinc/72/53/82/573725382.db2.gz IIGBIFAVNRUGHD-SVRRBLITSA-N 0 0 197.238 0.887 10 0 ACAERN C[C@H]1OC=NN1N1CCCC1 238495690 573725406 /nfs/dbraw/zinc/72/54/06/573725406.db2.gz MGWFHGDYQUDBJD-SSDOTTSWSA-N 0 0 155.201 0.619 10 0 ACAERN CO[C@H]1NC(=O)c2ccccc2[C@H]1O 142920526 573725407 /nfs/dbraw/zinc/72/54/07/573725407.db2.gz TWBWRSUCCPEASI-PSASIEDQSA-N 0 0 193.202 0.436 10 0 ACAERN C[C@H]1C[C@@]2(CCO1)CNC(=O)O2 83967552 573725409 /nfs/dbraw/zinc/72/54/09/573725409.db2.gz BFUWOXIZDOYFMK-XPUUQOCRSA-N 0 0 171.196 0.664 10 0 ACAERN COc1ccccc1[C@@H](CO)CON 257857785 573725418 /nfs/dbraw/zinc/72/54/18/573725418.db2.gz QICDJFPHWWBANP-QMMMGPOBSA-N 0 0 197.234 0.661 10 0 ACAERN CN1C[C@](C)(CCO)OC1=O 257857501 573725434 /nfs/dbraw/zinc/72/54/34/573725434.db2.gz CBCDEHPCHUYYJG-ZETCQYMHSA-N 0 0 159.185 0.210 10 0 ACAERN C[S@@](=O)CC[C@H]1CCC(=O)N1 238496298 573725446 /nfs/dbraw/zinc/72/54/46/573725446.db2.gz YYWPVDBWIMRCHB-KSBSHMNSSA-N 0 0 175.253 0.034 10 0 ACAERN O=C1NC[C@H]([C@H]2CCOC2)O1 83967483 573725460 /nfs/dbraw/zinc/72/54/60/573725460.db2.gz FGDUUODZHLXPLJ-NTSWFWBYSA-N 0 0 157.169 0.131 10 0 ACAERN CC(=O)CC(C)(C)n1cnnn1 143022166 573725461 /nfs/dbraw/zinc/72/54/61/573725461.db2.gz OPYRNGHWVVRDBN-UHFFFAOYSA-N 0 0 168.200 0.387 10 0 ACAERN C[C@H](O)CN1C(=O)CS[C@@H]1C 142908610 573725468 /nfs/dbraw/zinc/72/54/68/573725468.db2.gz WPXOOXWSEWIWCU-NTSWFWBYSA-N 0 0 175.253 0.289 10 0 ACAERN CN1CCN(Cc2ncco2)CC1 257857434 573725479 /nfs/dbraw/zinc/72/54/79/573725479.db2.gz DLMCQRQBEXUNHC-UHFFFAOYSA-N 0 0 181.239 0.422 10 0 ACAERN CC(=O)CCc1ncnn1C 83971793 573725482 /nfs/dbraw/zinc/72/54/82/573725482.db2.gz DTAYJKDDNQTMTD-UHFFFAOYSA-N 0 0 153.185 0.337 10 0 ACAERN C[S@@](=O)CC(=O)C1CCC1 238495065 573725484 /nfs/dbraw/zinc/72/54/84/573725484.db2.gz BOBKCIGRCOJKHG-SNVBAGLBSA-N 0 0 160.238 0.734 10 0 ACAERN C[C@@]1(Cl)C(=O)COC1=O 238495942 573725499 /nfs/dbraw/zinc/72/54/99/573725499.db2.gz SZODPKKVASCKDL-RXMQYKEDSA-N 0 0 148.545 0.110 10 0 ACAERN COC[C@@H](O)[C@H]1CSCCS1 86983677 573725507 /nfs/dbraw/zinc/72/55/07/573725507.db2.gz HXLDUTZLYGZDIA-RNFRBKRXSA-N 0 0 194.321 0.842 10 0 ACAERN O=c1ccnc([C@H]2CSCCO2)[nH]1 86985644 573725514 /nfs/dbraw/zinc/72/55/14/573725514.db2.gz ZMMYNUSCFPKOQL-ZCFIWIBFSA-N 0 0 198.247 0.574 10 0 ACAERN CC[C@H](CC1CC1)N1CNCC1=O 126944009 573725541 /nfs/dbraw/zinc/72/55/41/573725541.db2.gz KBDSJWQSNROUCX-SECBINFHSA-N 0 0 182.267 0.954 10 0 ACAERN CC(=O)N[C@@H]1C(=O)O[C@@H]2CCCC[C@H]12 238057696 573725577 /nfs/dbraw/zinc/72/55/77/573725577.db2.gz JMWPAYSDBVGEHY-YIZRAAEISA-N 0 0 197.234 0.607 10 0 ACAERN Cc1cc2c(=O)n(C)c(=O)[nH]c2o1 238495093 573725581 /nfs/dbraw/zinc/72/55/81/573725581.db2.gz HUBHHRJYCKDKJC-UHFFFAOYSA-N 0 0 180.163 0.128 10 0 ACAERN O=c1cc2sccn2c(=O)[nH]1 142932828 573725596 /nfs/dbraw/zinc/72/55/96/573725596.db2.gz PAFDIRLMHIGRDZ-UHFFFAOYSA-N 0 0 168.177 0.049 10 0 ACAERN CNCc1noc([C@@H]2OCC[C@@H]2C)n1 124964114 573724823 /nfs/dbraw/zinc/72/48/23/573724823.db2.gz IIGBIFAVNRUGHD-POYBYMJQSA-N 0 0 197.238 0.887 10 0 ACAERN [NH3+]Cc1ccc2cnc(C(=O)[O-])cn12 258107632 573728425 /nfs/dbraw/zinc/72/84/25/573728425.db2.gz YNHJUXWMYJOOCO-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN Nc1ncc2nc(N)sc2n1 108286486 573728454 /nfs/dbraw/zinc/72/84/54/573728454.db2.gz NYBDFCWPHIFDER-UHFFFAOYSA-N 0 0 167.197 0.251 10 0 ACAERN O=C([O-])[C@]1([C@H]2CCCOC2)CCC[NH2+]1 258108478 573728455 /nfs/dbraw/zinc/72/84/55/573728455.db2.gz LCGQOQCFPUIYLQ-WCBMZHEXSA-N 0 0 199.250 0.620 10 0 ACAERN Nc1nc(C2CC2)ncc1C=O 108285067 573728461 /nfs/dbraw/zinc/72/84/61/573728461.db2.gz LSVNGXSYGCNBIM-UHFFFAOYSA-N 0 0 163.180 0.749 10 0 ACAERN C/C=C(/CO)[C@H](C)O 223338257 573728473 /nfs/dbraw/zinc/72/84/73/573728473.db2.gz KJPWLRVHNRGDOZ-LPHWOVDOSA-N 0 0 116.160 0.306 10 0 ACAERN O=C1C[C@H](C(=O)OCC2CC2)CN1 308426774 573728477 /nfs/dbraw/zinc/72/84/77/573728477.db2.gz XIDVXADVPMDLMJ-ZETCQYMHSA-N 0 0 183.207 0.076 10 0 ACAERN CC(C)CC(=O)[C@@H]1CN2CCN1CC2 86991030 573728481 /nfs/dbraw/zinc/72/84/81/573728481.db2.gz POOGQEGINSRLDK-JTQLQIEISA-N 0 0 196.294 0.601 10 0 ACAERN O=C(CO[C@@H]1CCOC1)OC1CC1 308426441 573728482 /nfs/dbraw/zinc/72/84/82/573728482.db2.gz XBGDILGRYCDTJU-MRVPVSSYSA-N 0 0 186.207 0.498 10 0 ACAERN O[C@H]1CCCC[C@@H]1n1ccnn1 108286580 573728483 /nfs/dbraw/zinc/72/84/83/573728483.db2.gz YDWVZCISGZJUDK-YUMQZZPRSA-N 0 0 167.212 0.754 10 0 ACAERN C[C@H]1CO[C@@](C)(CCO)O1 238487524 573727719 /nfs/dbraw/zinc/72/77/19/573727719.db2.gz JTEHCYGCYFILOE-NKWVEPMBSA-N 0 0 146.186 0.520 10 0 ACAERN C/C=C/[C@@H](O)C[C@H](C)O 144830109 573727802 /nfs/dbraw/zinc/72/78/02/573727802.db2.gz JKGIUUVWGCXXKS-HKFDCFJWSA-N 0 0 130.187 0.694 10 0 ACAERN O=C1NC[C@]2(CCCOCC2)O1 83967265 573727818 /nfs/dbraw/zinc/72/78/18/573727818.db2.gz LKIAWUYXRAKOTI-MRVPVSSYSA-N 0 0 171.196 0.666 10 0 ACAERN NOC[C@@H](CO)C1CCC1 258418605 573727832 /nfs/dbraw/zinc/72/78/32/573727832.db2.gz BTXBJCISLKXZPF-SSDOTTSWSA-N 0 0 145.202 0.285 10 0 ACAERN CC[C@H]1CC(=O)N(C)N1 257858329 573727834 /nfs/dbraw/zinc/72/78/34/573727834.db2.gz USWCTKDWXQRNIY-YFKPBYRVSA-N 0 0 128.175 0.132 10 0 ACAERN OC[C@@H](O)c1ccc(CNO)cc1 258108659 573727838 /nfs/dbraw/zinc/72/78/38/573727838.db2.gz PKEDFTVHXAUNDY-SECBINFHSA-N 0 0 183.207 0.191 10 0 ACAERN OC[C@H]1CCCc2ncnn21 258109149 573727863 /nfs/dbraw/zinc/72/78/63/573727863.db2.gz CBAHQLDXVJXLFP-ZCFIWIBFSA-N 0 0 153.185 0.148 10 0 ACAERN Cc1ccc2c(n1)NCCNC2=O 238487569 573727875 /nfs/dbraw/zinc/72/78/75/573727875.db2.gz BBLRRLRUOUSZOX-UHFFFAOYSA-N 0 0 177.207 0.545 10 0 ACAERN Cc1nc2cnc(N)nc2n1C 108285089 573727877 /nfs/dbraw/zinc/72/78/77/573727877.db2.gz REPGBNLCKYSOBL-UHFFFAOYSA-N 0 0 163.184 0.254 10 0 ACAERN OCN1C=CC=CC=C1 143098732 573727878 /nfs/dbraw/zinc/72/78/78/573727878.db2.gz KETJRQDERAGSIR-UHFFFAOYSA-N 0 0 123.155 0.835 10 0 ACAERN C[C@H]1CCO[C@@H]1c1nc(N)no1 124975269 573727897 /nfs/dbraw/zinc/72/78/97/573727897.db2.gz PKCPVHUPMNUDOA-WHFBIAKZSA-N 0 0 169.184 0.749 10 0 ACAERN CC(C)[C@](C)(O)Cc1ncnn1C 83972680 573727912 /nfs/dbraw/zinc/72/79/12/573727912.db2.gz GJWVVVZUCKOHRB-SECBINFHSA-N 0 0 183.255 0.765 10 0 ACAERN C/C=C/[C@H](O)[C@H]1C[C@@H](C)OC(=O)N1 238059575 573727931 /nfs/dbraw/zinc/72/79/31/573727931.db2.gz DPQQGMLNRUCOAE-UAENDNOJSA-N 0 0 185.223 0.810 10 0 ACAERN CC(=O)CCN1C[C@@H]2C[C@@H]2C1=O 108286497 573727945 /nfs/dbraw/zinc/72/79/45/573727945.db2.gz OCVLOLNMKGVDJM-YUMQZZPRSA-N 0 0 167.208 0.444 10 0 ACAERN O[C@H]1CCC[C@@H](n2ccnn2)C1 108286551 573727956 /nfs/dbraw/zinc/72/79/56/573727956.db2.gz MJIFHNZHKMZCCI-SFYZADRCSA-N 0 0 167.212 0.754 10 0 ACAERN CC[C@@](C)(O)Cc1ncnn1C 83972677 573727963 /nfs/dbraw/zinc/72/79/63/573727963.db2.gz SPCHIMMYYNBEGQ-MRVPVSSYSA-N 0 0 169.228 0.519 10 0 ACAERN C[C@H]1OC(=O)N[C@@H]1C(C)(C)O 238487339 573727965 /nfs/dbraw/zinc/72/79/65/573727965.db2.gz MMVRRQMERGNLGL-UHNVWZDZSA-N 0 0 159.185 0.254 10 0 ACAERN CC(=O)[C@@H](C)Cc1ncnn1C 83971806 573727968 /nfs/dbraw/zinc/72/79/68/573727968.db2.gz LKBKZABARMEZRD-LURJTMIESA-N 0 0 167.212 0.583 10 0 ACAERN O[C@H](CF)CO[C@@H]1CCCCO1 238706144 573727971 /nfs/dbraw/zinc/72/79/71/573727971.db2.gz HUXZYHTUSCQUJI-HTQZYQBOSA-N 0 0 178.203 0.860 10 0 ACAERN CC(=O)[C@H]1CSCCO1 86985792 573727986 /nfs/dbraw/zinc/72/79/86/573727986.db2.gz LGJGBIKXKIFIQB-ZCFIWIBFSA-N 0 0 146.211 0.707 10 0 ACAERN CC(C)c1cc(=O)[nH]c(=O)n1C 108287060 573728003 /nfs/dbraw/zinc/72/80/03/573728003.db2.gz NKRJKOFLPQAEJY-UHFFFAOYSA-N 0 0 168.196 0.197 10 0 ACAERN COC[C@H](O)[C@H]1CSCCO1 86986763 573728026 /nfs/dbraw/zinc/72/80/26/573728026.db2.gz SFTMFLNXHIHSQQ-NKWVEPMBSA-N 0 0 178.253 0.126 10 0 ACAERN O[C@@H]1CCCC[C@@H]1n1nccn1 108286601 573728066 /nfs/dbraw/zinc/72/80/66/573728066.db2.gz GERRREJXHLDGHU-JGVFFNPUSA-N 0 0 167.212 0.754 10 0 ACAERN Cn1c(=O)[nH]c2cccc(N)c21 108285058 573728070 /nfs/dbraw/zinc/72/80/70/573728070.db2.gz HURLDMSOLJJDGK-UHFFFAOYSA-N 0 0 163.180 0.861 10 0 ACAERN Cc1nn2c(=O)ncc(C)c2[nH]1 238488245 573728072 /nfs/dbraw/zinc/72/80/72/573728072.db2.gz GJVKPGLPXFYBQV-UHFFFAOYSA-N 0 0 164.168 0.034 10 0 ACAERN Cn1ncnc1C[C@@H](O)c1ccco1 83972774 573728075 /nfs/dbraw/zinc/72/80/75/573728075.db2.gz QLVQBEULZHHUOT-SSDOTTSWSA-N 0 0 193.206 0.684 10 0 ACAERN NC(=S)[C@@H]1CSCCO1 86985952 573728085 /nfs/dbraw/zinc/72/80/85/573728085.db2.gz IWGQAZBPWUIJEI-BYPYZUCNSA-N 0 0 163.267 0.405 10 0 ACAERN NC(=O)Nc1ccc(C=O)cc1 108285243 573728107 /nfs/dbraw/zinc/72/81/07/573728107.db2.gz SPZRNCQPMVSCEM-UHFFFAOYSA-N 0 0 164.164 0.990 10 0 ACAERN NC(=S)[C@H]1CSCCO1 86985951 573728109 /nfs/dbraw/zinc/72/81/09/573728109.db2.gz IWGQAZBPWUIJEI-SCSAIBSYSA-N 0 0 163.267 0.405 10 0 ACAERN CC(C)[C@]1(O)CC[C@@H]1O 144835227 573728118 /nfs/dbraw/zinc/72/81/18/573728118.db2.gz YMQBYIZMIOBDOD-NKWVEPMBSA-N 0 0 130.187 0.528 10 0 ACAERN COC[C@H](O)[C@H]1CSCCS1 86983676 573728138 /nfs/dbraw/zinc/72/81/38/573728138.db2.gz HXLDUTZLYGZDIA-NKWVEPMBSA-N 0 0 194.321 0.842 10 0 ACAERN O=C([O-])[C@H]1CCNc2[nH+]ccn21 108286433 573728151 /nfs/dbraw/zinc/72/81/51/573728151.db2.gz YJYUNHNPURCWKT-RXMQYKEDSA-N 0 0 167.168 0.324 10 0 ACAERN CCN(C)C(=O)c1ccnc(CO)c1 258892614 573728153 /nfs/dbraw/zinc/72/81/53/573728153.db2.gz HCDGFQHDOKAYFY-UHFFFAOYSA-N 0 0 194.234 0.666 10 0 ACAERN CC1=Nc2cncnc2NC(=O)C1 143046985 573728158 /nfs/dbraw/zinc/72/81/58/573728158.db2.gz QTPKGKIMZMCSNO-UHFFFAOYSA-N 0 0 176.179 0.911 10 0 ACAERN O=C(CC1CC1)[C@H]1CN2CCN1CC2 86991185 573728184 /nfs/dbraw/zinc/72/81/84/573728184.db2.gz PRJPDQFSVZYVFA-SNVBAGLBSA-N 0 0 194.278 0.355 10 0 ACAERN O=c1ccnc([C@@H]2CSCCO2)[nH]1 86985643 573728194 /nfs/dbraw/zinc/72/81/94/573728194.db2.gz ZMMYNUSCFPKOQL-LURJTMIESA-N 0 0 198.247 0.574 10 0 ACAERN CCCc1ccnc([C@@H](N)CO)n1 259173583 573728198 /nfs/dbraw/zinc/72/81/98/573728198.db2.gz ULECQFHVSTWOQI-QMMMGPOBSA-N 0 0 181.239 0.421 10 0 ACAERN CC(=O)N1CCC[C@H]2NC(=O)C=C21 238057208 573728207 /nfs/dbraw/zinc/72/82/07/573728207.db2.gz AAIHYATVZGTWCV-SSDOTTSWSA-N 0 0 180.207 0.011 10 0 ACAERN C[C@@H]1C[C@H]2C[C@@](C)(C1=O)[C@@H](O)O2 238487741 573728225 /nfs/dbraw/zinc/72/82/25/573728225.db2.gz ZRWVXZUIZHWSRY-OVLTXKMTSA-N 0 0 170.208 0.709 10 0 ACAERN CCCC(=O)[C@@H]1CN2CCN1CC2 86991081 573728244 /nfs/dbraw/zinc/72/82/44/573728244.db2.gz FIGHABWAOWTBBV-VIFPVBQESA-N 0 0 182.267 0.355 10 0 ACAERN CC1(C)COCO[C@@H]1O 143062696 573728260 /nfs/dbraw/zinc/72/82/60/573728260.db2.gz SMPHSVKGZHFAKW-YFKPBYRVSA-N 0 0 132.159 0.335 10 0 ACAERN COC(=N)[C@H]1CSCCO1 86989754 573728346 /nfs/dbraw/zinc/72/83/46/573728346.db2.gz SBXNHEUFSVYHOQ-RXMQYKEDSA-N 0 0 161.226 0.742 10 0 ACAERN C/C=C/[C@H](O)[C@H](C)CCO 238058700 573728351 /nfs/dbraw/zinc/72/83/51/573728351.db2.gz WOFMYXVCRHEEHW-ZGNIKFQOSA-N 0 0 144.214 0.942 10 0 ACAERN O[C@@H](CC1CC1)[C@@H]1CN2CCN1CC2 86991593 573728369 /nfs/dbraw/zinc/72/83/69/573728369.db2.gz FNBVDDSAZNXBQV-QWRGUYRKSA-N 0 0 196.294 0.147 10 0 ACAERN Cc1snc2ncnc(N)c12 108285842 573728381 /nfs/dbraw/zinc/72/83/81/573728381.db2.gz POQFQCRMELPBCI-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN C[N@@H+]1CC[C@H](Cc2noc(CN)n2)C1 258108209 573728383 /nfs/dbraw/zinc/72/83/83/573728383.db2.gz SLWPGXHYOYYJGO-SSDOTTSWSA-N 0 0 196.254 0.023 10 0 ACAERN COC(=O)C[C@H]1SCC1=O 259563734 573728389 /nfs/dbraw/zinc/72/83/89/573728389.db2.gz IODVWMHHNQLNGT-RXMQYKEDSA-N 0 0 160.194 0.234 10 0 ACAERN O[C@@H]1CCC[C@H](n2ccnn2)C1 108286562 573728393 /nfs/dbraw/zinc/72/83/93/573728393.db2.gz MJIFHNZHKMZCCI-JGVFFNPUSA-N 0 0 167.212 0.754 10 0 ACAERN NO[C@H](CCO)C1CC1 257852899 573728409 /nfs/dbraw/zinc/72/84/09/573728409.db2.gz SKAOZSFLIBKSHK-ZCFIWIBFSA-N 0 0 131.175 0.038 10 0 ACAERN C[C@@H]1Cc2c(noc2N)NC1=O 108286439 573730350 /nfs/dbraw/zinc/73/03/50/573730350.db2.gz PCLYEMDFFAYKPL-GSVOUGTGSA-N 0 0 167.168 0.388 10 0 ACAERN C[C@@H]1C[C@H]1[C@H](O)Cc1ncnn1C 83973733 573730375 /nfs/dbraw/zinc/73/03/75/573730375.db2.gz DPGCIXRUZHLRKG-BWZBUEFSSA-N 0 0 181.239 0.375 10 0 ACAERN CC(=O)[C@]1(C)OC[C@H](C)O1 238487424 573730379 /nfs/dbraw/zinc/73/03/79/573730379.db2.gz DOUBIIDOZGUOGV-CAHLUQPWSA-N 0 0 144.170 0.727 10 0 ACAERN C[C@H]1CC2(CCOCC2)C(=O)N1 238487576 573730382 /nfs/dbraw/zinc/73/03/82/573730382.db2.gz MDHARQBSWYJQTL-ZETCQYMHSA-N 0 0 169.224 0.692 10 0 ACAERN C[C@@H]1Cc2cncnc2NC1=O 108285070 573730391 /nfs/dbraw/zinc/73/03/91/573730391.db2.gz ACHFEBOBBBCWFS-RXMQYKEDSA-N 0 0 163.180 0.607 10 0 ACAERN CC(=O)N1Cc2[nH]cnc2N=C1Cl 238060115 573730441 /nfs/dbraw/zinc/73/04/41/573730441.db2.gz VLYDPSIJRPGRMC-UHFFFAOYSA-N 0 0 198.613 0.998 10 0 ACAERN CC[C@H](C)C(=O)[C@@H]1CN2CCN1CC2 86991147 573730467 /nfs/dbraw/zinc/73/04/67/573730467.db2.gz YMDZEURWMIMOKM-UWVGGRQHSA-N 0 0 196.294 0.601 10 0 ACAERN CCn1nc(N)c2c1COCC2 258417450 573730469 /nfs/dbraw/zinc/73/04/69/573730469.db2.gz BOKHSEQTIRPDRM-UHFFFAOYSA-N 0 0 167.212 0.558 10 0 ACAERN O=c1cc(CCCO)[nH]c(=S)[nH]1 144818717 573730502 /nfs/dbraw/zinc/73/05/02/573730502.db2.gz FKHWRFXPHSRWHT-UHFFFAOYSA-N 0 0 186.236 0.396 10 0 ACAERN C/C=C/[C@H](O)[C@H]1CCCOC1=O 238059544 573730573 /nfs/dbraw/zinc/73/05/73/573730573.db2.gz IRLAOLCILWILDW-KHMYBQILSA-N 0 0 170.208 0.877 10 0 ACAERN C[C@@H]1CNc2c(c(N)nn2C)C1 108285882 573730575 /nfs/dbraw/zinc/73/05/75/573730575.db2.gz KZYKAUJHYCSPJE-YFKPBYRVSA-N 0 0 166.228 0.606 10 0 ACAERN CC(=O)[C@@]1(C)OC[C@H](C)O1 238488376 573730576 /nfs/dbraw/zinc/73/05/76/573730576.db2.gz DOUBIIDOZGUOGV-FSPLSTOPSA-N 0 0 144.170 0.727 10 0 ACAERN COc1c(CO)cccc1C(=O)CN 258110874 573730594 /nfs/dbraw/zinc/73/05/94/573730594.db2.gz POPBHWLIVAXILY-UHFFFAOYSA-N 0 0 195.218 0.329 10 0 ACAERN Cn1ncnc1C[C@@H](O)c1ccoc1 83972901 573730605 /nfs/dbraw/zinc/73/06/05/573730605.db2.gz MBQHFUXBWWRACX-MRVPVSSYSA-N 0 0 193.206 0.684 10 0 ACAERN OC1CCC(n2ccnn2)CC1 108286527 573730640 /nfs/dbraw/zinc/73/06/40/573730640.db2.gz ULODYWPPNXORCJ-UHFFFAOYSA-N 0 0 167.212 0.754 10 0 ACAERN O[C@H]1CCCC[C@H]1n1nccn1 108286592 573730647 /nfs/dbraw/zinc/73/06/47/573730647.db2.gz GERRREJXHLDGHU-SFYZADRCSA-N 0 0 167.212 0.754 10 0 ACAERN CC(C)(O)CN1CC(C)(C)OC1=O 220479497 573730657 /nfs/dbraw/zinc/73/06/57/573730657.db2.gz YWYQKLDZAXDJMQ-UHFFFAOYSA-N 0 0 187.239 0.988 10 0 ACAERN O[C@@H]1CCC[C@@H](n2nccn2)C1 108286570 573730662 /nfs/dbraw/zinc/73/06/62/573730662.db2.gz JENDBKYQYIKTFN-HTQZYQBOSA-N 0 0 167.212 0.754 10 0 ACAERN CCn1ncnc1CC(N)=S 83978468 573730663 /nfs/dbraw/zinc/73/06/63/573730663.db2.gz SHIWHGXEMQQGAK-UHFFFAOYSA-N 0 0 170.241 0.127 10 0 ACAERN CCCn1[n-]cc(CC[NH3+])c1=O 258112375 573730672 /nfs/dbraw/zinc/73/06/72/573730672.db2.gz VQYFNJSSHPBMIE-UHFFFAOYSA-N 0 0 169.228 0.500 10 0 ACAERN Cn1ncnc1C[C@@H](O)C(F)(F)F 83973607 573730685 /nfs/dbraw/zinc/73/06/85/573730685.db2.gz NCPNJLLRHQQRLQ-SCSAIBSYSA-N 0 0 195.144 0.281 10 0 ACAERN CC(C)(C)C(=O)[C@H]1CN2CCN1CC2 86991094 573730690 /nfs/dbraw/zinc/73/06/90/573730690.db2.gz OXSWLBDKKBPSGC-SECBINFHSA-N 0 0 196.294 0.601 10 0 ACAERN Nc1ccnc([C@@H]2CSCCO2)n1 86990071 573730702 /nfs/dbraw/zinc/73/07/02/573730702.db2.gz BZOSKXIWNVYHHI-LURJTMIESA-N 0 0 197.263 0.863 10 0 ACAERN C[C@H](O)[C@@H]1CSCCO1 86986174 573730709 /nfs/dbraw/zinc/73/07/09/573730709.db2.gz KFGPYDXWWQJFKV-WDSKDSINSA-N 0 0 148.227 0.499 10 0 ACAERN Cc1cc([C@@H]([NH3+])[C@H](C)O)cc(O)c1N 238487319 573730723 /nfs/dbraw/zinc/73/07/23/573730723.db2.gz OPXNQQUYCNMCFK-WKEGUHRASA-N 0 0 196.250 0.663 10 0 ACAERN Cc1cc(C)c([C@H]2COCC(=O)N2)[nH]1 238488457 573730741 /nfs/dbraw/zinc/73/07/41/573730741.db2.gz ONNQOJUPFVYJME-MRVPVSSYSA-N 0 0 194.234 0.819 10 0 ACAERN C[C@@H]1CC[C@](O)(Cc2ncnn2C)C1 83973034 573730764 /nfs/dbraw/zinc/73/07/64/573730764.db2.gz MGFOEILWHIUDHH-PSASIEDQSA-N 0 0 195.266 0.909 10 0 ACAERN Cn1ncnc1C[C@H]1CCCC[C@@H]1O 83974893 573730769 /nfs/dbraw/zinc/73/07/69/573730769.db2.gz WZUNRILJLVYNHZ-BDAKNGLRSA-N 0 0 195.266 0.909 10 0 ACAERN NN[C@H](C1CC1)[C@H]1CCCCO1 97747866 573730780 /nfs/dbraw/zinc/73/07/80/573730780.db2.gz JDNARMZWEFOSCZ-RKDXNWHRSA-N 0 0 170.256 0.797 10 0 ACAERN c1[nH]c([C@H]2COCCN2)nc1C1CC1 257851916 573730781 /nfs/dbraw/zinc/73/07/81/573730781.db2.gz PEUXPFCZHFEBAD-SECBINFHSA-N 0 0 193.250 0.948 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@@H]1c1cccnc1 83982421 573730783 /nfs/dbraw/zinc/73/07/83/573730783.db2.gz VIBYPKFGPUNBCQ-RKDXNWHRSA-N 0 0 192.218 0.612 10 0 ACAERN C[NH2+]C[C@@H](C(=O)[O-])[C@H]1CCSC1 258110096 573730796 /nfs/dbraw/zinc/73/07/96/573730796.db2.gz KTSRBMIMSWHPFW-NKWVEPMBSA-N 0 0 189.280 0.660 10 0 ACAERN Cn1ncnc1C[C@@H]1CCC[C@H](O)C1 83976495 573730809 /nfs/dbraw/zinc/73/08/09/573730809.db2.gz IMRANFSLIUZAGF-BDAKNGLRSA-N 0 0 195.266 0.909 10 0 ACAERN CCn1ncnc1C[C@@H](C)[C@@H](C)O 83994698 573730842 /nfs/dbraw/zinc/73/08/42/573730842.db2.gz ZSVQUYIBZXWLBO-HTQZYQBOSA-N 0 0 183.255 0.857 10 0 ACAERN Cc1cnc2c(c1)CC(=O)CO2 238488487 573730846 /nfs/dbraw/zinc/73/08/46/573730846.db2.gz QBFTWNLWAUFZHP-UHFFFAOYSA-N 0 0 163.176 0.894 10 0 ACAERN O=C([O-])[C@@H]1CCNc2[nH+]ccn21 108286437 573730847 /nfs/dbraw/zinc/73/08/47/573730847.db2.gz YJYUNHNPURCWKT-YFKPBYRVSA-N 0 0 167.168 0.324 10 0 ACAERN O=C1OC[C@@H](CCO)N1C1CC1 258417157 573730853 /nfs/dbraw/zinc/73/08/53/573730853.db2.gz ZXAPZZFRXFHKKU-SSDOTTSWSA-N 0 0 171.196 0.352 10 0 ACAERN O=C1CCc2cnc(=O)[nH]c2N1 108285419 573730867 /nfs/dbraw/zinc/73/08/67/573730867.db2.gz SPMIJJPKXMHNFJ-UHFFFAOYSA-N 0 0 165.152 0.067 10 0 ACAERN Cn1nccc1CC[C@H]1COC[C@H]1O 687965991 573730876 /nfs/dbraw/zinc/73/08/76/573730876.db2.gz HPSOEPULVUWAMY-WCBMZHEXSA-N 0 0 196.250 0.360 10 0 ACAERN Nc1ncnc([C@@H]2CSCCO2)n1 86990765 573730890 /nfs/dbraw/zinc/73/08/90/573730890.db2.gz FGTFQGFDJJFJHT-YFKPBYRVSA-N 0 0 198.251 0.258 10 0 ACAERN Cn1ncnc1C[C@@H]1CCC[C@@H](O)C1 83976498 573730904 /nfs/dbraw/zinc/73/09/04/573730904.db2.gz IMRANFSLIUZAGF-RKDXNWHRSA-N 0 0 195.266 0.909 10 0 ACAERN O[C@@H]1CCCC[C@H]1n1nccn1 108286598 573730925 /nfs/dbraw/zinc/73/09/25/573730925.db2.gz GERRREJXHLDGHU-HTQZYQBOSA-N 0 0 167.212 0.754 10 0 ACAERN Cc1nc(N)nc2scnc12 108285845 573730943 /nfs/dbraw/zinc/73/09/43/573730943.db2.gz HMGXELPPJDEQTR-UHFFFAOYSA-N 0 0 166.209 0.977 10 0 ACAERN CC[C@H](C)C(=O)[C@H]1CN2CCN1CC2 86991151 573730949 /nfs/dbraw/zinc/73/09/49/573730949.db2.gz YMDZEURWMIMOKM-VHSXEESVSA-N 0 0 196.294 0.601 10 0 ACAERN C[C@@H]1C[C@@H]2C(=O)OC[C@@H]2C[C@@H]1O 238488464 573730960 /nfs/dbraw/zinc/73/09/60/573730960.db2.gz GSRNXDQKWBSBTD-KVPKETBZSA-N 0 0 170.208 0.566 10 0 ACAERN Nc1cc2c(cn1)CCC(=O)N2 108285064 573730961 /nfs/dbraw/zinc/73/09/61/573730961.db2.gz JSJCRVUOBIEWEK-UHFFFAOYSA-N 0 0 163.180 0.549 10 0 ACAERN NO[C@@H](CCO)C1CC1 257852898 573730963 /nfs/dbraw/zinc/73/09/63/573730963.db2.gz SKAOZSFLIBKSHK-LURJTMIESA-N 0 0 131.175 0.038 10 0 ACAERN Cn1ncnc1C[C@H](O)C(F)(F)F 83973605 573730982 /nfs/dbraw/zinc/73/09/82/573730982.db2.gz NCPNJLLRHQQRLQ-BYPYZUCNSA-N 0 0 195.144 0.281 10 0 ACAERN O[C@H]1CCC[C@H](n2ccnn2)C1 108286556 573730987 /nfs/dbraw/zinc/73/09/87/573730987.db2.gz MJIFHNZHKMZCCI-YUMQZZPRSA-N 0 0 167.212 0.754 10 0 ACAERN OC[C@H]1C[C@H]2C[C@@H]1CC21OCCO1 223371972 573730997 /nfs/dbraw/zinc/73/09/97/573730997.db2.gz PWDZHUDNBQRZPA-IWSPIJDZSA-N 0 0 184.235 0.768 10 0 ACAERN Cn1ncnc1C[C@H](O)C1CCCC1 83972912 573731007 /nfs/dbraw/zinc/73/10/07/573731007.db2.gz JXMCOGWEYJAFCB-VIFPVBQESA-N 0 0 195.266 0.909 10 0 ACAERN COCC(=O)[C@H]1CSCCO1 86986053 573731015 /nfs/dbraw/zinc/73/10/15/573731015.db2.gz BUDHTXFRVGSICS-SSDOTTSWSA-N 0 0 176.237 0.334 10 0 ACAERN Cn1ncnc1C[C@@H](O)C1CC1 83972898 573731018 /nfs/dbraw/zinc/73/10/18/573731018.db2.gz QSCLPWOTALWBOU-SSDOTTSWSA-N 0 0 167.212 0.129 10 0 ACAERN Nc1snnc1COCC(F)F 130904109 573731035 /nfs/dbraw/zinc/73/10/35/573731035.db2.gz QUHDINLJFNSENW-UHFFFAOYSA-N 0 0 195.194 0.902 10 0 ACAERN CC[C@H](O)[C@H]1CSCCO1 86986360 573731052 /nfs/dbraw/zinc/73/10/52/573731052.db2.gz SICSPVGFBDCGBZ-NKWVEPMBSA-N 0 0 162.254 0.889 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CC[C@@H]1c1cccnc1 83982419 573731073 /nfs/dbraw/zinc/73/10/73/573731073.db2.gz VIBYPKFGPUNBCQ-BDAKNGLRSA-N 0 0 192.218 0.612 10 0 ACAERN CC(C)n1ncnc1CN1CC([NH3+])C1 83980559 573731087 /nfs/dbraw/zinc/73/10/87/573731087.db2.gz GTUDZVOQGITIMJ-UHFFFAOYSA-N 0 0 195.270 0.002 10 0 ACAERN CC(C)(C)n1ncc(CCO)c1N 257852523 573731092 /nfs/dbraw/zinc/73/10/92/573731092.db2.gz BKXWYEPQWZKPRB-UHFFFAOYSA-N 0 0 183.255 0.755 10 0 ACAERN COC(=N)[C@@H]1CSCCO1 86989752 573731093 /nfs/dbraw/zinc/73/10/93/573731093.db2.gz SBXNHEUFSVYHOQ-YFKPBYRVSA-N 0 0 161.226 0.742 10 0 ACAERN Cn1ncnc1CC(=O)C1CC1 83973329 573731099 /nfs/dbraw/zinc/73/10/99/573731099.db2.gz JEDBHLSVVLCZLF-UHFFFAOYSA-N 0 0 165.196 0.337 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)Cc1ncnn1C 83973506 573731107 /nfs/dbraw/zinc/73/11/07/573731107.db2.gz JLGFDKIGFSENGV-BQBZGAKWSA-N 0 0 179.223 0.583 10 0 ACAERN CCN1CC(F)(F)C[C@@H]1C(N)=O 223361690 573731117 /nfs/dbraw/zinc/73/11/17/573731117.db2.gz WDRNCFFHVNSEFC-RXMQYKEDSA-N 0 0 178.182 0.201 10 0 ACAERN CC(=O)CCN1C[C@H]2C[C@H]2C1=O 108286505 573731124 /nfs/dbraw/zinc/73/11/24/573731124.db2.gz OCVLOLNMKGVDJM-HTQZYQBOSA-N 0 0 167.208 0.444 10 0 ACAERN Cc1ccc(NCC[C@@H]([NH3+])C(=O)[O-])o1 258895106 573734891 /nfs/dbraw/zinc/73/48/91/573734891.db2.gz KMINXSMJAVZDMN-SSDOTTSWSA-N 0 0 198.222 0.802 10 0 ACAERN Cc1noc(-c2nnc(N)o2)n1 238489121 573734893 /nfs/dbraw/zinc/73/48/93/573734893.db2.gz DOQZNGNCJAJDIU-UHFFFAOYSA-N 0 0 167.128 0.010 10 0 ACAERN CC[C@@]1(C2CC2)NC(=O)N=C1N 86994456 573734907 /nfs/dbraw/zinc/73/49/07/573734907.db2.gz NXLKHRVWKPDYCU-QMMMGPOBSA-N 0 0 167.212 0.835 10 0 ACAERN C[C@@H]1CCC[C@]12NC(=O)N=C2N 86994390 573735718 /nfs/dbraw/zinc/73/57/18/573735718.db2.gz WRBUBAATTZYTLF-XRGYYRRGSA-N 0 0 167.212 0.835 10 0 ACAERN Cc1noc(C)c1NC(N)=S 144756251 573734922 /nfs/dbraw/zinc/73/49/22/573734922.db2.gz AENXHRZPYNMFFJ-UHFFFAOYSA-N 0 0 171.225 0.947 10 0 ACAERN C[C@@H]1CC[C@]2(C1)NC(=O)N=C2N 86995053 573734940 /nfs/dbraw/zinc/73/49/40/573734940.db2.gz MUBWRXUXORRWGV-SVGQVSJJSA-N 0 0 167.212 0.835 10 0 ACAERN CC[C@@H]1C(N)=NC(=O)N1C1CC1 87007622 573734947 /nfs/dbraw/zinc/73/49/47/573734947.db2.gz KUHUCKQACNCMKT-ZCFIWIBFSA-N 0 0 167.212 0.930 10 0 ACAERN Nc1[nH]c(=O)[nH]c1[C@@H]1CCCOC1 86994628 573734954 /nfs/dbraw/zinc/73/49/54/573734954.db2.gz NRSIQBPTRRMFBD-PHDIDXHHSA-N 0 0 183.211 0.072 10 0 ACAERN C[C@H]1CN2C(=O)CC[C@]2(C)[NH2+]1 238489702 573734958 /nfs/dbraw/zinc/73/49/58/573734958.db2.gz KNYUBCXBIWMHFR-POYBYMJQSA-N 0 0 154.213 0.317 10 0 ACAERN NC1=NC(=O)N(C2CC2)[C@@H]1C1CC1 87007919 573734966 /nfs/dbraw/zinc/73/49/66/573734966.db2.gz BJVCTYDQTQVMFL-SSDOTTSWSA-N 0 0 179.223 0.930 10 0 ACAERN C[C@@H]1C[C@]2(CCO1)C(N)=NC(=O)N2C 87009111 573734982 /nfs/dbraw/zinc/73/49/82/573734982.db2.gz SKNQVAPXTVVRGM-HZGVNTEJSA-N 0 0 197.238 0.347 10 0 ACAERN CC[C@@H]([NH2+]C[C@@H](O)C(=O)[O-])C(C)C 393558008 573735004 /nfs/dbraw/zinc/73/50/04/573735004.db2.gz TVBNFONLYQVBGF-HTQZYQBOSA-N 0 0 189.255 0.456 10 0 ACAERN [NH3+]CCn1[n-]c2c(c1=O)CCSC2 257853682 573735006 /nfs/dbraw/zinc/73/50/06/573735006.db2.gz NEJAWMMOHRSBHA-UHFFFAOYSA-N 0 0 199.279 0.337 10 0 ACAERN C[NH+]1CCC(Cn2cc([O-])cn2)CC1 257853504 573735031 /nfs/dbraw/zinc/73/50/31/573735031.db2.gz ADNBDHMNZNBPMS-UHFFFAOYSA-N 0 0 195.266 0.931 10 0 ACAERN Cn1nccc1CC(=O)NCCF 393557540 573735046 /nfs/dbraw/zinc/73/50/46/573735046.db2.gz XAOZXMMIHARVDZ-UHFFFAOYSA-N 0 0 185.202 0.048 10 0 ACAERN C[C@@]1(CO)CS(=O)(=O)CC[C@H]1F 257858481 573735072 /nfs/dbraw/zinc/73/50/72/573735072.db2.gz QKXOVSVKAZKLFN-RNFRBKRXSA-N 0 0 196.243 0.142 10 0 ACAERN NC1=NC(=O)N[C@@H]1c1ccc(O)cc1 86994727 573735076 /nfs/dbraw/zinc/73/50/76/573735076.db2.gz WOXBJTIGHQOUHR-SSDOTTSWSA-N 0 0 191.190 0.723 10 0 ACAERN Cc1nccc(C(N)=S)c1O 238488751 573735081 /nfs/dbraw/zinc/73/50/81/573735081.db2.gz YEEMAZJAJURUFC-UHFFFAOYSA-N 0 0 168.221 0.730 10 0 ACAERN C[C@H]1C[C@@]2(CS1)NC(=O)N=C2N 86995206 573735084 /nfs/dbraw/zinc/73/50/84/573735084.db2.gz RYMPGETUKRTOSO-FFWSUHOLSA-N 0 0 185.252 0.541 10 0 ACAERN C[P@H](=O)OCCO 238489818 573735101 /nfs/dbraw/zinc/73/51/01/573735101.db2.gz JMXAAOVAPDLIQX-UHFFFAOYSA-N 0 0 124.076 0.100 10 0 ACAERN NC1=NC(=O)N[C@H]1C1CCOCC1 87007594 573735104 /nfs/dbraw/zinc/73/51/04/573735104.db2.gz IMGMNNKTDWSEQK-LURJTMIESA-N 0 0 183.211 0.072 10 0 ACAERN Cc1[nH]c2nc(N)nn2c1C 238489289 573735128 /nfs/dbraw/zinc/73/51/28/573735128.db2.gz QQAJBAFJDXVKEQ-UHFFFAOYSA-N 0 0 151.173 0.256 10 0 ACAERN CCC[C@H]1NC(=O)N=C1N 87007066 573735132 /nfs/dbraw/zinc/73/51/32/573735132.db2.gz POTJHDDRUYBCBU-SCSAIBSYSA-N 0 0 141.174 0.445 10 0 ACAERN CO[C@H]1CC[C@H](CO)CO1 144731237 573735141 /nfs/dbraw/zinc/73/51/41/573735141.db2.gz RBDVMBCBAOKINI-RNFRBKRXSA-N 0 0 146.186 0.378 10 0 ACAERN C[C@@H]1C[C@@]2(CS1)NC(=O)N=C2N 86995202 573735149 /nfs/dbraw/zinc/73/51/49/573735149.db2.gz RYMPGETUKRTOSO-FBCQKBJTSA-N 0 0 185.252 0.541 10 0 ACAERN O=c1nc([C@@H]2CCCCN2)o[nH]1 258113097 573735165 /nfs/dbraw/zinc/73/51/65/573735165.db2.gz SUOVQLGRUGQZGN-YFKPBYRVSA-N 0 0 169.184 0.590 10 0 ACAERN CC[C@@H]1C[C@@]2(CCO1)NC(=O)N=C2N 87006998 573735166 /nfs/dbraw/zinc/73/51/66/573735166.db2.gz DLSBWEPOCRGZFH-HZGVNTEJSA-N 0 0 197.238 0.604 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)NC(=O)N=C2N 86995128 573735172 /nfs/dbraw/zinc/73/51/72/573735172.db2.gz XGVIJUQTEIHQHF-SVGQVSJJSA-N 0 0 183.211 0.214 10 0 ACAERN CCN1C[C@H]2COC[C@@H](C1)C2=O 108287929 573735174 /nfs/dbraw/zinc/73/51/74/573735174.db2.gz NCGVQDADDUSVCH-OCAPTIKFSA-N 0 0 169.224 0.154 10 0 ACAERN Cc1cnc2c(n1)NC=N[C@H]2O 238488854 573735191 /nfs/dbraw/zinc/73/51/91/573735191.db2.gz XIVBIOOSBOGQFH-ZETCQYMHSA-N 0 0 164.168 0.039 10 0 ACAERN CC(C)(C(N)=S)C(N)=S 144756138 573735256 /nfs/dbraw/zinc/73/52/56/573735256.db2.gz NTTISTGYYLYXQL-UHFFFAOYSA-N 0 0 162.283 0.585 10 0 ACAERN C[C@@H](O)CCNc1cncc(N)c1 122386508 573735272 /nfs/dbraw/zinc/73/52/72/573735272.db2.gz GGTFIBRNZTZMBS-SSDOTTSWSA-N 0 0 181.239 0.847 10 0 ACAERN CSCCc1c(N)[nH]c(=O)n1C 87009154 573735282 /nfs/dbraw/zinc/73/52/82/573735282.db2.gz OLBFRPQLUWSEGQ-RXMQYKEDSA-N 0 0 187.268 0.531 10 0 ACAERN CN1C(=O)N=C(N)[C@]1(C)C1CC1 87008740 573735291 /nfs/dbraw/zinc/73/52/91/573735291.db2.gz UOICCGDCZKDLGO-QMMMGPOBSA-N 0 0 167.212 0.787 10 0 ACAERN NC1=NC(=O)N[C@@]12CCSC2 87007100 573735303 /nfs/dbraw/zinc/73/53/03/573735303.db2.gz QBBJIDSKRZMZKI-ZCFIWIBFSA-N 0 0 171.225 0.152 10 0 ACAERN C[C@H]1CN2C(=O)CC[C@@]2(C)[NH2+]1 238489681 573735306 /nfs/dbraw/zinc/73/53/06/573735306.db2.gz KNYUBCXBIWMHFR-XPUUQOCRSA-N 0 0 154.213 0.317 10 0 ACAERN OCc1ncnn1CC(F)(F)F 84000774 573735356 /nfs/dbraw/zinc/73/53/56/573735356.db2.gz UIYSAVPQHKFWQT-UHFFFAOYSA-N 0 0 181.117 0.333 10 0 ACAERN NOCCOc1cccc(O)c1 257853404 573735362 /nfs/dbraw/zinc/73/53/62/573735362.db2.gz ACLCZQTWLQDABY-UHFFFAOYSA-N 0 0 169.180 0.661 10 0 ACAERN NC1=NC(=O)N[C@]12CCCOCC2 86994677 573735363 /nfs/dbraw/zinc/73/53/63/573735363.db2.gz GAMXLVGPOBNIOW-QMMMGPOBSA-N 0 0 183.211 0.216 10 0 ACAERN C/C=C(\C)C(=O)O[C@H]1CNC(=O)C1 393558101 573735395 /nfs/dbraw/zinc/73/53/95/573735395.db2.gz UHBURZITCLTJMP-XUTFHDRNSA-N 0 0 183.207 0.384 10 0 ACAERN COC[C@@]1(C)C(N)=NC(=O)N1C1CC1 87007955 573735397 /nfs/dbraw/zinc/73/53/97/573735397.db2.gz OGPMRSWIENFGNE-VIFPVBQESA-N 0 0 197.238 0.556 10 0 ACAERN Cc1cc(=O)c([C@@H]2CNC(=O)C2)c[nH]1 238489453 573735399 /nfs/dbraw/zinc/73/53/99/573735399.db2.gz ZJZZHZNUVOLWAC-ZETCQYMHSA-N 0 0 192.218 0.699 10 0 ACAERN OCCCc1cccc([C@H](O)CO)c1 258113356 573735405 /nfs/dbraw/zinc/73/54/05/573735405.db2.gz PUNPLNMZWNUJER-LLVKDONJSA-N 0 0 196.246 0.637 10 0 ACAERN COCC1=NC(C)=CS1(=O)=O 257858503 573735407 /nfs/dbraw/zinc/73/54/07/573735407.db2.gz DVHCGEBLAZASJB-UHFFFAOYSA-N 0 0 175.209 0.321 10 0 ACAERN O=C1C[C@H](c2cn3ccccc3n2)N1 83999678 573735410 /nfs/dbraw/zinc/73/54/10/573735410.db2.gz AIMWVIXHEQZKMM-SSDOTTSWSA-N 0 0 187.202 0.895 10 0 ACAERN C[C@@H]1C[C@@]2(CCO1)C(N)=NC(=O)N2C 87009104 573735420 /nfs/dbraw/zinc/73/54/20/573735420.db2.gz SKNQVAPXTVVRGM-MUWHJKNJSA-N 0 0 197.238 0.347 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cc(N)cc(F)c1 238489342 573735427 /nfs/dbraw/zinc/73/54/27/573735427.db2.gz IDKNVDHNEGUDQY-CDUCUWFYSA-N 0 0 184.214 0.789 10 0 ACAERN Cc1nc2c(C)[nH]n(C)c-2n1 238488983 573735443 /nfs/dbraw/zinc/73/54/43/573735443.db2.gz QQPJKGRNZUMRLX-UHFFFAOYSA-N 0 0 150.185 0.913 10 0 ACAERN C[C@@H]1CCC[C@@]12NC(=O)N=C2N 86994396 573735467 /nfs/dbraw/zinc/73/54/67/573735467.db2.gz WRBUBAATTZYTLF-SVGQVSJJSA-N 0 0 167.212 0.835 10 0 ACAERN O=C([O-])[C@H]1CCC[C@H]1[NH+]1CCC1 108287993 573735473 /nfs/dbraw/zinc/73/54/73/573735473.db2.gz QNSHDEOXOXBTSV-JGVFFNPUSA-N 0 0 169.224 0.945 10 0 ACAERN CC[C@H]1C(N)=NC(=O)N1C1CC1 87007623 573735474 /nfs/dbraw/zinc/73/54/74/573735474.db2.gz KUHUCKQACNCMKT-LURJTMIESA-N 0 0 167.212 0.930 10 0 ACAERN CN1C(=O)N=C(N)[C@]12CCCOCC2 87008891 573735490 /nfs/dbraw/zinc/73/54/90/573735490.db2.gz AEIADAZMFKJQDP-SECBINFHSA-N 0 0 197.238 0.348 10 0 ACAERN CC[C@H]1C[C@@]2(CCO1)NC(=O)N=C2N 87007000 573735499 /nfs/dbraw/zinc/73/54/99/573735499.db2.gz DLSBWEPOCRGZFH-IMTBSYHQSA-N 0 0 197.238 0.604 10 0 ACAERN OCc1ncnn1CC1CCOCC1 84000743 573735506 /nfs/dbraw/zinc/73/55/06/573735506.db2.gz JNWKAXJMMBTFEY-UHFFFAOYSA-N 0 0 197.238 0.197 10 0 ACAERN Nc1ccccc1[C@H]1NC(=O)C[C@@H]1O 257853092 573735532 /nfs/dbraw/zinc/73/55/32/573735532.db2.gz PKDDXXKETWEKFC-WCBMZHEXSA-N 0 0 192.218 0.191 10 0 ACAERN NC1=NC(=O)N[C@@H]1C1CCOCC1 87007592 573735533 /nfs/dbraw/zinc/73/55/33/573735533.db2.gz IMGMNNKTDWSEQK-ZCFIWIBFSA-N 0 0 183.211 0.072 10 0 ACAERN Cn1nccc1CC[C@H]1COC[C@@H]1O 687965992 573735536 /nfs/dbraw/zinc/73/55/36/573735536.db2.gz HPSOEPULVUWAMY-WPRPVWTQSA-N 0 0 196.250 0.360 10 0 ACAERN NC1=NC(=O)N[C@@H]1Cc1ccccc1 87007487 573735554 /nfs/dbraw/zinc/73/55/54/573735554.db2.gz OSYCMWRBRIWPLZ-MRVPVSSYSA-N 0 0 189.218 0.888 10 0 ACAERN C[C@@]1(CO)CCCc2nc[nH]c21 238489092 573735556 /nfs/dbraw/zinc/73/55/56/573735556.db2.gz XOFVKMQVJSYFDC-VIFPVBQESA-N 0 0 166.224 0.996 10 0 ACAERN S=C1N=NCN1CC[C@H]1CCOC1 236648190 573735558 /nfs/dbraw/zinc/73/55/58/573735558.db2.gz NJNHMNLSWXVHAY-ZETCQYMHSA-N 0 0 199.279 0.993 10 0 ACAERN CCn1ccnc1CONC(N)=O 308429933 573735569 /nfs/dbraw/zinc/73/55/69/573735569.db2.gz SSIJCKUQKMYOLS-UHFFFAOYSA-N 0 0 184.199 0.003 10 0 ACAERN C[C@H]1C[C@@]2(CCO1)C(N)=NC(=O)N2C 87009106 573735602 /nfs/dbraw/zinc/73/56/02/573735602.db2.gz SKNQVAPXTVVRGM-RCOVLWMOSA-N 0 0 197.238 0.347 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1c1cccnc1 87009209 573735612 /nfs/dbraw/zinc/73/56/12/573735612.db2.gz JNONXZAMXYGENW-ZETCQYMHSA-N 0 0 190.206 0.545 10 0 ACAERN OCCCc1cccc([C@@H](O)CO)c1 258113357 573735625 /nfs/dbraw/zinc/73/56/25/573735625.db2.gz PUNPLNMZWNUJER-NSHDSACASA-N 0 0 196.246 0.637 10 0 ACAERN CC[C@]1(C)NC(=O)N=C1N 86994331 573735651 /nfs/dbraw/zinc/73/56/51/573735651.db2.gz ZEXFBTZDUUDWFV-LURJTMIESA-N 0 0 141.174 0.445 10 0 ACAERN Cc1cccc(NC(CO)CO)c1 258898671 573736684 /nfs/dbraw/zinc/73/66/84/573736684.db2.gz GGUCNEQROJYLDG-UHFFFAOYSA-N 0 0 181.235 0.760 10 0 ACAERN O=C1C[C@@H](c2cn3ccccc3n2)N1 83999676 573736689 /nfs/dbraw/zinc/73/66/89/573736689.db2.gz AIMWVIXHEQZKMM-ZETCQYMHSA-N 0 0 187.202 0.895 10 0 ACAERN Cc1cnc2[nH]c(=O)cnc2c1 238489001 573736711 /nfs/dbraw/zinc/73/67/11/573736711.db2.gz PUZBRQPVCMNXTA-UHFFFAOYSA-N 0 0 161.164 0.627 10 0 ACAERN C[C@]1(O)C(=O)NC[C@@H]1c1ccccc1 143267253 573736714 /nfs/dbraw/zinc/73/67/14/573736714.db2.gz AZJQDLHWXVXQMG-MWLCHTKSSA-N 0 0 191.230 0.651 10 0 ACAERN CCn1cncc1[C@H]1NC(=O)N=C1N 86994716 573736042 /nfs/dbraw/zinc/73/60/42/573736042.db2.gz GTWQOPOOGJJRGJ-ZCFIWIBFSA-N 0 0 193.210 0.025 10 0 ACAERN COC(=O)[C@H]1CC(=O)N(C(C)C)[C@@H]1C 259563287 573736057 /nfs/dbraw/zinc/73/60/57/573736057.db2.gz XYTSUJHDGZUDGD-SFYZADRCSA-N 0 0 199.250 0.805 10 0 ACAERN C/C(=C\CN1CCC[C@@H]([NH3+])C1)C(=O)[O-] 84002565 573736077 /nfs/dbraw/zinc/73/60/77/573736077.db2.gz BGBCSFCVMMWQED-VGANXODHSA-N 0 0 198.266 0.440 10 0 ACAERN C[C@@H]1C[C@H](C[NH3+])C[N@@H+]1CCC(=O)[O-] 126901876 573736106 /nfs/dbraw/zinc/73/61/06/573736106.db2.gz FSZACDDBIHAUDY-HTQZYQBOSA-N 0 0 186.255 0.130 10 0 ACAERN Cc1ccc([C@H]([NH3+])CO)c(N)c1C 238489319 573736118 /nfs/dbraw/zinc/73/61/18/573736118.db2.gz MXTVBFIMUBYOLE-SECBINFHSA-N 0 0 180.251 0.878 10 0 ACAERN COC/C=C(/C)C(=O)OC 84000965 573736213 /nfs/dbraw/zinc/73/62/13/573736213.db2.gz CXOUKNICFTVGPD-XQRVVYSFSA-N 0 0 144.170 0.752 10 0 ACAERN Cc1cc2c(c(Cl)n1)C(=O)N[C@@H]2O 238488868 573736222 /nfs/dbraw/zinc/73/62/22/573736222.db2.gz SADQBBPLLMKPLK-SSDOTTSWSA-N 0 0 198.609 0.778 10 0 ACAERN CN1C(=O)Cc2c(F)cc(N)cc21 258114972 573736234 /nfs/dbraw/zinc/73/62/34/573736234.db2.gz ZLLXKHHFGOUQKJ-UHFFFAOYSA-N 0 0 180.182 0.927 10 0 ACAERN Cc1ccc([C@H]([NH3+])CO)c(=O)[nH]1 238489346 573736240 /nfs/dbraw/zinc/73/62/40/573736240.db2.gz VVGLNXRZHSZEGU-SSDOTTSWSA-N 0 0 168.196 0.088 10 0 ACAERN OCCc1coc(C[C@H]2CCOC2)n1 258113262 573736251 /nfs/dbraw/zinc/73/62/51/573736251.db2.gz OGJGDSFHDUJTOW-MRVPVSSYSA-N 0 0 197.234 0.788 10 0 ACAERN C[C@@H]1O[C@@]2(C[C@@H]1O)C[NH+]1CCC2CC1 144723347 573736290 /nfs/dbraw/zinc/73/62/90/573736290.db2.gz ULCGADZQVWJLGP-LSJOCFKGSA-N 0 0 197.278 0.621 10 0 ACAERN Cc1cc(=O)[nH]cc1S(C)(=O)=O 238489213 573736305 /nfs/dbraw/zinc/73/63/05/573736305.db2.gz FEMPDBBPNMSJJA-UHFFFAOYSA-N 0 0 187.220 0.499 10 0 ACAERN C[C@@H]1COC[C@H](C(F)(F)F)N1 108287697 573736308 /nfs/dbraw/zinc/73/63/08/573736308.db2.gz FEYPZLFWUWSQRM-RFZPGFLSSA-N 0 0 169.146 0.926 10 0 ACAERN CC(=O)N1C[C@@H]2C=C[C@H]1C2 238051479 573736331 /nfs/dbraw/zinc/73/63/31/573736331.db2.gz JFTBWSCRDQEFEU-SFYZADRCSA-N 0 0 137.182 0.793 10 0 ACAERN C[C@H](O)CCNc1cncc(N)c1 122386289 573736338 /nfs/dbraw/zinc/73/63/38/573736338.db2.gz GGTFIBRNZTZMBS-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN O=C1OC[C@@H](CCCO)O1 144773635 573736348 /nfs/dbraw/zinc/73/63/48/573736348.db2.gz DQRGHASKJMHEPJ-RXMQYKEDSA-N 0 0 146.142 0.294 10 0 ACAERN OCCc1coc(C[C@@H]2CCOC2)n1 258113264 573736360 /nfs/dbraw/zinc/73/63/60/573736360.db2.gz OGJGDSFHDUJTOW-QMMMGPOBSA-N 0 0 197.234 0.788 10 0 ACAERN CSc1nc(=O)[nH]c(C)c1N 108289419 573736406 /nfs/dbraw/zinc/73/64/06/573736406.db2.gz UDLFDMYBCAZOOM-UHFFFAOYSA-N 0 0 171.225 0.795 10 0 ACAERN C[C@H]1C[N@H+](C)[C@H](CC(=O)[O-])CO1 108290342 573736461 /nfs/dbraw/zinc/73/64/61/573736461.db2.gz NACQOWPKMKEHSB-NKWVEPMBSA-N 0 0 173.212 0.180 10 0 ACAERN C[C@@]1(CO)C[C@H]2CCCCN2O1 238489850 573736471 /nfs/dbraw/zinc/73/64/71/573736471.db2.gz RZWAJVARBLGEOX-BDAKNGLRSA-N 0 0 171.240 0.927 10 0 ACAERN C[C@@]1(CO)C[C@@H]2CCCCN2O1 238489708 573736517 /nfs/dbraw/zinc/73/65/17/573736517.db2.gz RZWAJVARBLGEOX-IUCAKERBSA-N 0 0 171.240 0.927 10 0 ACAERN C[C@H]1C[C@H](C[NH3+])C[N@@H+]1CCC(=O)[O-] 126902138 573736519 /nfs/dbraw/zinc/73/65/19/573736519.db2.gz FSZACDDBIHAUDY-JGVFFNPUSA-N 0 0 186.255 0.130 10 0 ACAERN OCc1ncnn1C[C@@H]1CCCCO1 84000710 573736545 /nfs/dbraw/zinc/73/65/45/573736545.db2.gz RXVJNIBMBGVCCI-QMMMGPOBSA-N 0 0 197.238 0.340 10 0 ACAERN CC1=NC=C(CN(C)C)S1(=O)=O 258113877 573736548 /nfs/dbraw/zinc/73/65/48/573736548.db2.gz JFBUDJJGIBFLTG-UHFFFAOYSA-N 0 0 188.252 0.236 10 0 ACAERN C/C(=C\CN1CCC[NH2+]CC1)C(=O)[O-] 84002552 573736559 /nfs/dbraw/zinc/73/65/59/573736559.db2.gz JONPYAOOXHFPGM-YCRREMRBSA-N 0 0 198.266 0.313 10 0 ACAERN OCCCc1nnc2n1[C@H](O)CCC2 258114349 573736597 /nfs/dbraw/zinc/73/65/97/573736597.db2.gz GITAKNVGZKEKPO-SECBINFHSA-N 0 0 197.238 0.030 10 0 ACAERN Cc1cc(CO)cc(CO)c(=O)c1O 238488935 573736613 /nfs/dbraw/zinc/73/66/13/573736613.db2.gz GTOTZQMTMMFOJL-UHFFFAOYSA-N 0 0 196.202 0.045 10 0 ACAERN C[C@H]1COC[C@@H](C(F)(F)F)N1 108287704 573736628 /nfs/dbraw/zinc/73/66/28/573736628.db2.gz FEYPZLFWUWSQRM-WHFBIAKZSA-N 0 0 169.146 0.926 10 0 ACAERN COC[C@@]1(C)C(N)=NC(=O)N1C(C)C 87010604 573736661 /nfs/dbraw/zinc/73/66/61/573736661.db2.gz PPXDMDLDXHSVPU-VIFPVBQESA-N 0 0 199.254 0.802 10 0 ACAERN O=C([O-])C[C@H]1CCNc2[nH+]ccn21 108293560 573738282 /nfs/dbraw/zinc/73/82/82/573738282.db2.gz NOFQMKXHRPHUJA-ZCFIWIBFSA-N 0 0 181.195 0.715 10 0 ACAERN [NH3+]CC[C@H]1C[C@H]1C(=O)[O-] 257861029 573744373 /nfs/dbraw/zinc/74/43/73/573744373.db2.gz VJKYXMYGVKDGTL-CRCLSJGQSA-N 0 0 129.159 0.056 10 0 ACAERN COC(=O)C1(OC(=O)C2CC2)CC1 308427854 573738300 /nfs/dbraw/zinc/73/83/00/573738300.db2.gz RZSDPNXMGPCEKY-UHFFFAOYSA-N 0 0 184.191 0.645 10 0 ACAERN [NH3+]Cc1ccc2c(C(=O)[O-])nccn12 258114709 573738315 /nfs/dbraw/zinc/73/83/15/573738315.db2.gz ZGCJKIMVYYMJMS-UHFFFAOYSA-N 0 0 191.190 0.491 10 0 ACAERN C/C=C1\C(=N)NC(=O)[C@H]1C 238075060 573738339 /nfs/dbraw/zinc/73/83/39/573738339.db2.gz QVCQGPXXRDJCLS-BNWFAOCJSA-N 0 0 138.170 0.676 10 0 ACAERN C[C@H]1C[C@@H](COC(N)=O)CO1 238500069 573738343 /nfs/dbraw/zinc/73/83/43/573738343.db2.gz QDCUQNGLJHYNPQ-NTSWFWBYSA-N 0 0 159.185 0.507 10 0 ACAERN C[C@@]1(O)CCCC[C@@H]1NC(N)=O 238500363 573738391 /nfs/dbraw/zinc/73/83/91/573738391.db2.gz XYUJQFIRYHZEPY-POYBYMJQSA-N 0 0 172.228 0.348 10 0 ACAERN C/C=C1/NC(=O)[C@@H](CC(C)C)NC1=O 238072405 573738402 /nfs/dbraw/zinc/73/84/02/573738402.db2.gz CDXFTKSORZACFG-RXLGXGPVSA-N 0 0 196.250 0.551 10 0 ACAERN O=C1CCN[C@H](C(F)(F)F)CN1 108294262 573738418 /nfs/dbraw/zinc/73/84/18/573738418.db2.gz KQICDSMBWBWUKV-BYPYZUCNSA-N 0 0 182.145 0.027 10 0 ACAERN CCN1C(=O)N=C(N)[C@@H]1C 87009737 573738464 /nfs/dbraw/zinc/73/84/64/573738464.db2.gz NVPMIFAOUWIVIL-BYPYZUCNSA-N 0 0 141.174 0.397 10 0 ACAERN C[C@@H](O)[C@@]1(C)OCCS1 143233591 573738471 /nfs/dbraw/zinc/73/84/71/573738471.db2.gz FMGBQTKRLNQMEF-RITPCOANSA-N 0 0 148.227 0.847 10 0 ACAERN Cn1c(=NN)[nH]c2ccc(F)cc21 75948924 573738472 /nfs/dbraw/zinc/73/84/72/573738472.db2.gz KKWFSVSQIDYFRH-UHFFFAOYSA-N 0 0 180.186 0.998 10 0 ACAERN CCn1ncnc1CC1=C[C@H](O)CC1 83997728 573738480 /nfs/dbraw/zinc/73/84/80/573738480.db2.gz XNYJNRZWHUZXBC-SECBINFHSA-N 0 0 193.250 0.922 10 0 ACAERN CN(C)C(=O)Cc1cc(O)ccc1O 143201787 573738511 /nfs/dbraw/zinc/73/85/11/573738511.db2.gz ZRCVOPBREPGSLJ-UHFFFAOYSA-N 0 0 195.218 0.729 10 0 ACAERN CN1c2ccc(O)cc2C[C@@H]1CON 258113775 573738522 /nfs/dbraw/zinc/73/85/22/573738522.db2.gz ORJCTKDYQVBASV-MRVPVSSYSA-N 0 0 194.234 0.643 10 0 ACAERN CC(=O)[C@H]1CCC=C[C@@H]1O 238072865 573738538 /nfs/dbraw/zinc/73/85/38/573738538.db2.gz PSOPKVKYEDTMCS-SFYZADRCSA-N 0 0 140.182 0.903 10 0 ACAERN CC[NH2+]Cc1sncc1C(=O)[O-] 257858739 573738549 /nfs/dbraw/zinc/73/85/49/573738549.db2.gz BLGOLVLEWPOICF-UHFFFAOYSA-N 0 0 186.236 0.951 10 0 ACAERN CC(=O)C1=NO[C@@H]([C@@H]2CO2)C1 238074090 573738579 /nfs/dbraw/zinc/73/85/79/573738579.db2.gz DKDJCRXRVCSZOF-RQJHMYQMSA-N 0 0 155.153 0.119 10 0 ACAERN C[S@@](=O)c1ccnc2c1CCN2 238502436 573738583 /nfs/dbraw/zinc/73/85/83/573738583.db2.gz KURVQIPIEHLCQG-GFCCVEGCSA-N 0 0 182.248 0.787 10 0 ACAERN C/C=C1\N=C(C)NC1=O 143271968 573738604 /nfs/dbraw/zinc/73/86/04/573738604.db2.gz ZEHNTLWUJOQAIZ-HYXAFXHYSA-N 0 0 124.143 0.438 10 0 ACAERN NC(=O)[C@@H]1CNc2c(O)cccc2C1 257859142 573738626 /nfs/dbraw/zinc/73/86/26/573738626.db2.gz QNPSIZNETXICAD-ZETCQYMHSA-N 0 0 192.218 0.462 10 0 ACAERN COC(=O)[C@@](C)(O)c1[nH]c(C)nc1C 259619390 573738628 /nfs/dbraw/zinc/73/86/28/573738628.db2.gz HUMHMPFUCMOHIA-VIFPVBQESA-N 0 0 198.222 0.407 10 0 ACAERN CCCCn1ncnc1CO 84000672 573738679 /nfs/dbraw/zinc/73/86/79/573738679.db2.gz TXPMIMTWDGQQJH-UHFFFAOYSA-N 0 0 155.201 0.571 10 0 ACAERN CC(=O)CC[C@@H]1[C@@H](O)CO[C@@H]1C 238499941 573738684 /nfs/dbraw/zinc/73/86/84/573738684.db2.gz WYHROXKQTDKNCN-VGMNWLOBSA-N 0 0 172.224 0.751 10 0 ACAERN O=C1CCN[C@@H](C(F)(F)F)CN1 108294264 573738688 /nfs/dbraw/zinc/73/86/88/573738688.db2.gz KQICDSMBWBWUKV-SCSAIBSYSA-N 0 0 182.145 0.027 10 0 ACAERN CC(C)N1C(=O)N=C(N)[C@@H]1C 87010461 573738725 /nfs/dbraw/zinc/73/87/25/573738725.db2.gz QPKORVDVSNQJSM-YFKPBYRVSA-N 0 0 155.201 0.786 10 0 ACAERN [NH3+]CC[C@@H](OCC(F)F)C(=O)[O-] 131026092 573738741 /nfs/dbraw/zinc/73/87/41/573738741.db2.gz HAKGKXJMLOMXMW-SCSAIBSYSA-N 0 0 183.154 0.070 10 0 ACAERN Cc1nc2ccc(CO)nc2[nH]1 238500377 573738744 /nfs/dbraw/zinc/73/87/44/573738744.db2.gz FMGHMZUCOQOYIN-UHFFFAOYSA-N 0 0 163.180 0.759 10 0 ACAERN C/C(=C\C[N@@H+]1CC[C@@H](O)C1)C(=O)[O-] 84002983 573738760 /nfs/dbraw/zinc/73/87/60/573738760.db2.gz WIJLRDNUTJJFBD-LPJHWYKZSA-N 0 0 185.223 0.084 10 0 ACAERN CN1C(=O)N=C(N)[C@@]12CCSC2 87009278 573738795 /nfs/dbraw/zinc/73/87/95/573738795.db2.gz WANNVGPDQUUROW-ZETCQYMHSA-N 0 0 185.252 0.285 10 0 ACAERN O=c1[nH]c2ccc(F)cc2n1CCO 75946317 573738828 /nfs/dbraw/zinc/73/88/28/573738828.db2.gz OYAQURHGSKWLHQ-UHFFFAOYSA-N 0 0 196.181 0.461 10 0 ACAERN CC(=O)Cn1cc(NC(C)=O)cn1 108293623 573738838 /nfs/dbraw/zinc/73/88/38/573738838.db2.gz YGSKHQLKRLVXLZ-UHFFFAOYSA-N 0 0 181.195 0.431 10 0 ACAERN O=C([O-])c1cc(C[NH2+]C2CCC2)[nH]n1 257858650 573738843 /nfs/dbraw/zinc/73/88/43/573738843.db2.gz BHMYKYSJCDGYFR-UHFFFAOYSA-N 0 0 195.222 0.750 10 0 ACAERN C[N@@H+]1CCCC[C@@](F)(C(=O)[O-])C1 108291002 573738855 /nfs/dbraw/zinc/73/88/55/573738855.db2.gz SLHKSOPFAJFCFM-QMMMGPOBSA-N 0 0 175.203 0.895 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1C1CC1 87009287 573738858 /nfs/dbraw/zinc/73/88/58/573738858.db2.gz ATRQEGHJPIPCEF-RXMQYKEDSA-N 0 0 153.185 0.397 10 0 ACAERN CC(=O)NCNOCc1ccccc1 224984132 573738870 /nfs/dbraw/zinc/73/88/70/573738870.db2.gz PVNQGVJVHRGJTE-UHFFFAOYSA-N 0 0 194.234 0.801 10 0 ACAERN CC(C)c1nnc2c(N)ccnn12 258112941 573738891 /nfs/dbraw/zinc/73/88/91/573738891.db2.gz ZEOZDEPHSHYIRJ-UHFFFAOYSA-N 0 0 177.211 0.830 10 0 ACAERN CNCc1nnc([C@@H]2OCC[C@H]2C)o1 125011059 573738895 /nfs/dbraw/zinc/73/88/95/573738895.db2.gz SWLHZORYBKKBAY-HTRCEHHLSA-N 0 0 197.238 0.887 10 0 ACAERN COCCN1C(=O)N=C(N)[C@H]1C 87010205 573738905 /nfs/dbraw/zinc/73/89/05/573738905.db2.gz YSLSXHZATSLKJC-RXMQYKEDSA-N 0 0 171.200 0.024 10 0 ACAERN Cn1cnc2ccc(CON)cc21 258114865 573738907 /nfs/dbraw/zinc/73/89/07/573738907.db2.gz ZJEALZZHJCTPFM-UHFFFAOYSA-N 0 0 177.207 0.964 10 0 ACAERN Cc1nc2n(c1C(=O)CN)CCC2 108292341 573738916 /nfs/dbraw/zinc/73/89/16/573738916.db2.gz KRCZYDALAMYBFG-UHFFFAOYSA-N 0 0 179.223 0.279 10 0 ACAERN CCOC(=O)/C=C/C(=O)N1CCC1 308427840 573738919 /nfs/dbraw/zinc/73/89/19/573738919.db2.gz RYXCJCOACUILSZ-SNAWJCMRSA-N 0 0 183.207 0.338 10 0 ACAERN C[C@H]1C(N)=NC(=O)N1CC1CC1 87011487 573738920 /nfs/dbraw/zinc/73/89/20/573738920.db2.gz WBZNZPPGYGUIFC-YFKPBYRVSA-N 0 0 167.212 0.787 10 0 ACAERN Nc1cccc(C[C@@]2(O)CCOC2)c1 257859159 573738928 /nfs/dbraw/zinc/73/89/28/573738928.db2.gz QNWLJWDBONNLDT-NSHDSACASA-N 0 0 193.246 0.963 10 0 ACAERN Cc1nccc([C@@H]2CC(=O)N2)n1 125000244 573738954 /nfs/dbraw/zinc/73/89/54/573738954.db2.gz YJFAMHBAQLWMHF-ZETCQYMHSA-N 0 0 163.180 0.346 10 0 ACAERN COCCN1C(=O)N=C(N)C12CCC2 87010212 573738959 /nfs/dbraw/zinc/73/89/59/573738959.db2.gz WYTRGSAWOGKVTE-UHFFFAOYSA-N 0 0 197.238 0.558 10 0 ACAERN OCCc1cnc([C@@H]2CCOC2)o1 258115436 573743153 /nfs/dbraw/zinc/74/31/53/573743153.db2.gz OHOPPONNRFREPZ-SSDOTTSWSA-N 0 0 183.207 0.713 10 0 ACAERN Cc1cccc(C(=O)NCO)n1 238501686 573743178 /nfs/dbraw/zinc/74/31/78/573743178.db2.gz NDATUGWKTBCQTC-UHFFFAOYSA-N 0 0 166.180 0.070 10 0 ACAERN CC(C)Cc1cc(N)c(=O)[nH]n1 258115041 573742467 /nfs/dbraw/zinc/74/24/67/573742467.db2.gz YZVVJHTZZMKBJB-UHFFFAOYSA-N 0 0 167.212 0.551 10 0 ACAERN C[C@@](O)(CON)C1CCC1 258420142 573742497 /nfs/dbraw/zinc/74/24/97/573742497.db2.gz BXJYXYCUGUIGKV-SSDOTTSWSA-N 0 0 145.202 0.428 10 0 ACAERN O[C@@H]([C@@H]1CCCO1)[C@@H]1CCCOC1 224986808 573742499 /nfs/dbraw/zinc/74/24/99/573742499.db2.gz 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/nfs/dbraw/zinc/76/38/73/573763873.db2.gz VKCCYYLQKSZNLY-UHFFFAOYSA-N 0 0 179.175 0.711 10 0 ACAERN C[C@H](O)CCN1CC[C@H](C)C1=O 108333743 573763888 /nfs/dbraw/zinc/76/38/88/573763888.db2.gz QZIVGDKDLQNIHE-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN C[S@](=O)c1ccsc1C(N)=O 238508024 573763905 /nfs/dbraw/zinc/76/39/05/573763905.db2.gz SBWBUNXPSAWEGR-NSHDSACASA-N 0 0 189.261 0.584 10 0 ACAERN O=C1C[C@H](O)CN1[C@H]1CC=CCC1 84080621 573763951 /nfs/dbraw/zinc/76/39/51/573763951.db2.gz SCUWMOKKNKYOOG-IUCAKERBSA-N 0 0 181.235 0.688 10 0 ACAERN O=C([O-])C[NH2+][C@@H]1CCCCC[C@@H]1O 84082565 573763959 /nfs/dbraw/zinc/76/39/59/573763959.db2.gz MGNAEHYJOSPINX-SFYZADRCSA-N 0 0 187.239 0.354 10 0 ACAERN CC(=O)CN1CCN(C)C[C@@H]1C 108333297 573763988 /nfs/dbraw/zinc/76/39/88/573763988.db2.gz FTBHBVMZXDUFNC-QMMMGPOBSA-N 0 0 170.256 0.211 10 0 ACAERN CCSC(=O)c1c(N)cnn1C 257868962 573763992 /nfs/dbraw/zinc/76/39/92/573763992.db2.gz AGWANUBUSZIXPK-UHFFFAOYSA-N 0 0 185.252 0.896 10 0 ACAERN C[C@]12C[C@H]3CCN(C(=O)NC1=O)[C@@H]32 238507381 573764028 /nfs/dbraw/zinc/76/40/28/573764028.db2.gz BUKPXYZTZJXALB-QIOHGKGESA-N 0 0 180.207 0.337 10 0 ACAERN Nc1ccc(NCc2c[nH]cn2)cn1 84080809 573764134 /nfs/dbraw/zinc/76/41/34/573764134.db2.gz FSPSMKKMQCYHTR-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN CC(=O)CCN1CC[C@H](C)C1=O 108332819 573764136 /nfs/dbraw/zinc/76/41/36/573764136.db2.gz YSMPBVNFISYVTK-ZETCQYMHSA-N 0 0 169.224 0.834 10 0 ACAERN CC(C)[NH2+]Cc1[nH]ncc1C(=O)[O-] 257868485 573764165 /nfs/dbraw/zinc/76/41/65/573764165.db2.gz DQIWWPMKIXEXRR-UHFFFAOYSA-N 0 0 183.211 0.606 10 0 ACAERN C[N@@H+]1C[C@@H](C(=O)[O-])C[C@@H]1C1CC1 108332750 573764168 /nfs/dbraw/zinc/76/41/68/573764168.db2.gz ZUBSFJMXTAPAMO-JGVFFNPUSA-N 0 0 169.224 0.801 10 0 ACAERN CC(=O)Nc1ccc([S@@](N)=O)cc1 238087243 573764176 /nfs/dbraw/zinc/76/41/76/573764176.db2.gz RYRCESJMACOFCF-ZDUSSCGKSA-N 0 0 198.247 0.626 10 0 ACAERN C[C@]1(CCO)CN(C2CC2)C(=O)CO1 257869296 573764193 /nfs/dbraw/zinc/76/41/93/573764193.db2.gz DLZBOUGPDONWDO-JTQLQIEISA-N 0 0 199.250 0.149 10 0 ACAERN Cc1ncsc1C[C@@H](O)CO 238508107 573764234 /nfs/dbraw/zinc/76/42/34/573764234.db2.gz KIXIEMQYSFIFDQ-ZCFIWIBFSA-N 0 0 173.237 0.347 10 0 ACAERN CC(C)(C)N(CC(N)=O)N=O 238087308 573764267 /nfs/dbraw/zinc/76/42/67/573764267.db2.gz KVUQIPDMSJTTAF-UHFFFAOYSA-N 0 0 159.189 0.254 10 0 ACAERN CCCOCCCNCC(=O)OC 131001948 573764294 /nfs/dbraw/zinc/76/42/94/573764294.db2.gz FUPLPNFUNNKNAF-UHFFFAOYSA-N 0 0 189.255 0.566 10 0 ACAERN COCCC[C@@H]1CNC(=O)O1 258122511 573764309 /nfs/dbraw/zinc/76/43/09/573764309.db2.gz CNSDTMPACZZEQX-ZCFIWIBFSA-N 0 0 159.185 0.521 10 0 ACAERN C[C@@H](O)CCN1CCOCCC1=O 108340144 573767955 /nfs/dbraw/zinc/76/79/55/573767955.db2.gz NSTWAMGWCDLKFM-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN CC1=C(C)[C@H]2C(=O)NC=N[C@@H]2N1 100049808 573767112 /nfs/dbraw/zinc/76/71/12/573767112.db2.gz KSPHPBNDAHKCSK-RNFRBKRXSA-N 0 0 165.196 0.824 10 0 ACAERN CC[C@H](C)[NH2+]C[C@H](O)CCC(=O)[O-] 258926557 573767119 /nfs/dbraw/zinc/76/71/19/573767119.db2.gz JGAQHDPSZRFZIJ-JGVFFNPUSA-N 0 0 189.255 0.600 10 0 ACAERN CC(=O)Nc1cccc2nnn(C)c12 238092743 573767148 /nfs/dbraw/zinc/76/71/48/573767148.db2.gz AYOSEGOOSMDDDA-UHFFFAOYSA-N 0 0 190.206 0.927 10 0 ACAERN O=C([O-])C1(C[NH2+]Cc2ccc[nH]2)CC1 258926930 573767165 /nfs/dbraw/zinc/76/71/65/573767165.db2.gz NZNNEWMFZOTCTC-UHFFFAOYSA-N 0 0 194.234 0.969 10 0 ACAERN CC(=O)O[C@H]1CCC(=O)[C@@H](O)C1 238091873 573767205 /nfs/dbraw/zinc/76/72/05/573767205.db2.gz OBSXVXKQTRDKRC-XPUUQOCRSA-N 0 0 172.180 0.032 10 0 ACAERN Cc1nc2n(c1C=O)CCNC2(C)C 238509818 573767208 /nfs/dbraw/zinc/76/72/08/573767208.db2.gz IFBSVCRBPMXTJO-UHFFFAOYSA-N 0 0 193.250 0.842 10 0 ACAERN C[N@@H+]1CCCC[C@H]1[C@]1(C)CNC(=O)O1 258125246 573767241 /nfs/dbraw/zinc/76/72/41/573767241.db2.gz COKKVJWPEJQWCF-WPRPVWTQSA-N 0 0 198.266 0.969 10 0 ACAERN Cc1nc2cnc(=O)n(C)c2nc1C 238508715 573767253 /nfs/dbraw/zinc/76/72/53/573767253.db2.gz URCMNHYIARQMHB-UHFFFAOYSA-N 0 0 190.206 0.340 10 0 ACAERN c1n[nH]cc1OC1CC1 238093432 573767272 /nfs/dbraw/zinc/76/72/72/573767272.db2.gz SLIBEYAUNCHJQL-UHFFFAOYSA-N 0 0 124.143 0.951 10 0 ACAERN Cc1cc(C)n([C@]2(O)CCC[C@@H]2O)n1 238509843 573767298 /nfs/dbraw/zinc/76/72/98/573767298.db2.gz FLBPYXFVQGELGE-UWVGGRQHSA-N 0 0 196.250 0.690 10 0 ACAERN Cc1cnc(C(N)=[NH2+])c(C(=O)[O-])c1 238509931 573767318 /nfs/dbraw/zinc/76/73/18/573767318.db2.gz CKXYCBQBIWJOMJ-UHFFFAOYSA-N 0 0 179.179 0.372 10 0 ACAERN CNCc1nc([C@@H]2CCCN2C)no1 257871462 573767332 /nfs/dbraw/zinc/76/73/32/573767332.db2.gz AHAPRNNUQKZSKE-ZETCQYMHSA-N 0 0 196.254 0.556 10 0 ACAERN CC(C)(CC(N)=O)[C@@H]1CCNC1=O 215362438 573767340 /nfs/dbraw/zinc/76/73/40/573767340.db2.gz WXRVCQDGWHJZAS-ZCFIWIBFSA-N 0 0 184.239 0.024 10 0 ACAERN CC[C@@]([NH3+])(CF)C(=O)[O-] 257870448 573767352 /nfs/dbraw/zinc/76/73/52/573767352.db2.gz XYFUGQMIGXCWOS-RXMQYKEDSA-N 0 0 135.138 0.148 10 0 ACAERN CC[C@]([NH3+])(CF)C(=O)[O-] 257870449 573767360 /nfs/dbraw/zinc/76/73/60/573767360.db2.gz XYFUGQMIGXCWOS-YFKPBYRVSA-N 0 0 135.138 0.148 10 0 ACAERN NCc1nnc(C[C@@H]2CCCO2)s1 84099603 573767365 /nfs/dbraw/zinc/76/73/65/573767365.db2.gz DCZZKIDRPOJVEJ-LURJTMIESA-N 0 0 199.279 0.718 10 0 ACAERN Cc1nccc([C@@H]2CC(=O)N[C@H]2C)n1 125062017 573767380 /nfs/dbraw/zinc/76/73/80/573767380.db2.gz SNKWIJCCMWGVDZ-POYBYMJQSA-N 0 0 191.234 0.777 10 0 ACAERN CC[C@](C)(CO)CON 257870518 573767393 /nfs/dbraw/zinc/76/73/93/573767393.db2.gz YBVYLGRGZLYVNU-ZCFIWIBFSA-N 0 0 133.191 0.285 10 0 ACAERN c1c[nH]c(CCNc2nnns2)c1 258927002 573767431 /nfs/dbraw/zinc/76/74/31/573767431.db2.gz JDPVYVJJVONBTB-UHFFFAOYSA-N 0 0 195.251 0.916 10 0 ACAERN C[C@H](CC(N)=O)[C@H]1CCCNC1=O 215362378 573767441 /nfs/dbraw/zinc/76/74/41/573767441.db2.gz BEDBVDIMDUQTSJ-RNFRBKRXSA-N 0 0 184.239 0.024 10 0 ACAERN CC(C)c1nc(S(C)(=O)=O)n[nH]1 108340486 573767449 /nfs/dbraw/zinc/76/74/49/573767449.db2.gz VQRVNMMJWHPXHO-UHFFFAOYSA-N 0 0 189.240 0.332 10 0 ACAERN C[C@H](NCc1nc[nH]n1)[C@@H]1CCCO1 308711146 573767472 /nfs/dbraw/zinc/76/74/72/573767472.db2.gz YURDHIYDEMYYGI-YUMQZZPRSA-N 0 0 196.254 0.462 10 0 ACAERN C[C@@H](CC(=O)N(C)C)NC(=O)C1CC1 308712622 573767501 /nfs/dbraw/zinc/76/75/01/573767501.db2.gz ZOZYJFHGBTWPAI-ZETCQYMHSA-N 0 0 198.266 0.379 10 0 ACAERN C[S@](=O)c1ccnc2c1CCN2 238509718 573767510 /nfs/dbraw/zinc/76/75/10/573767510.db2.gz KURVQIPIEHLCQG-LBPRGKRZSA-N 0 0 182.248 0.787 10 0 ACAERN C[C@H]1CN(C)CCN1[C@@H]1CCCC1=O 235643620 573767548 /nfs/dbraw/zinc/76/75/48/573767548.db2.gz OVRDHKRSQDAHCV-VHSXEESVSA-N 0 0 196.294 0.744 10 0 ACAERN C[S@](=O)c1cnc2c(c1)CCN2 238509750 573767551 /nfs/dbraw/zinc/76/75/51/573767551.db2.gz FCXXEZKLUWOCTD-LBPRGKRZSA-N 0 0 182.248 0.787 10 0 ACAERN C[C@H](O)Cc1coc(CCO)n1 258124602 573767561 /nfs/dbraw/zinc/76/75/61/573767561.db2.gz UIBZGYOVPQYJOM-LURJTMIESA-N 0 0 171.196 0.133 10 0 ACAERN c1c[nH]c(OC2CC2)n1 238093734 573767573 /nfs/dbraw/zinc/76/75/73/573767573.db2.gz OOAXWDMVJLASMZ-UHFFFAOYSA-N 0 0 124.143 0.951 10 0 ACAERN O=C(NC1CCOCC1)C1(CO)CC1 258926993 573767587 /nfs/dbraw/zinc/76/75/87/573767587.db2.gz KXNGYQWUZKDSLL-UHFFFAOYSA-N 0 0 199.250 0.054 10 0 ACAERN O=C([O-])c1oncc1C[NH2+]C1CC1 257871128 573767650 /nfs/dbraw/zinc/76/76/50/573767650.db2.gz FJGNCKWBFLHPOF-UHFFFAOYSA-N 0 0 182.179 0.625 10 0 ACAERN CC1=C(C)[C@@H]2C(=O)NC=N[C@@H]2N1 100049813 573767665 /nfs/dbraw/zinc/76/76/65/573767665.db2.gz KSPHPBNDAHKCSK-NKWVEPMBSA-N 0 0 165.196 0.824 10 0 ACAERN Nc1cnsc1CO 257871045 573767668 /nfs/dbraw/zinc/76/76/68/573767668.db2.gz FHGHHVIZZJHQQG-UHFFFAOYSA-N 0 0 130.172 0.218 10 0 ACAERN COc1ccc([C@@](C)(O)CON)cc1 257871337 573767731 /nfs/dbraw/zinc/76/77/31/573767731.db2.gz SZYLTEDVGFFFFV-JTQLQIEISA-N 0 0 197.234 0.793 10 0 ACAERN C[C@@H]1CN(C)CC[N@@H+]1CCC(=O)[O-] 108339646 573767745 /nfs/dbraw/zinc/76/77/45/573767745.db2.gz ROWAUBCZKUWAJV-MRVPVSSYSA-N 0 0 186.255 0.097 10 0 ACAERN C[N@@H+]1CC[C@H](Cc2nc(=O)o[n-]2)C1 258124420 573767762 /nfs/dbraw/zinc/76/77/62/573767762.db2.gz UFDJNOFBORVANV-ZCFIWIBFSA-N 0 0 183.211 0.269 10 0 ACAERN Cc1nccc([C@H]2CNC(=O)C2)n1 125061208 573767770 /nfs/dbraw/zinc/76/77/70/573767770.db2.gz DPIVIABLIWRKFV-SSDOTTSWSA-N 0 0 177.207 0.389 10 0 ACAERN CN(C/C=C/C(=O)[O-])[C@@H]1CC[N@H+](C)C1 258928577 573767771 /nfs/dbraw/zinc/76/77/71/573767771.db2.gz OFUQQOVGNJMUJK-CDAZIORVSA-N 0 0 198.266 0.263 10 0 ACAERN CC[N@H+](C)[C@H](C(=O)[O-])C1CC1 84093147 573767785 /nfs/dbraw/zinc/76/77/85/573767785.db2.gz UGFSXKFBJGUBEP-ZETCQYMHSA-N 0 0 157.213 0.801 10 0 ACAERN CC[C@@H](C)[NH2+]C[C@@H](O)CCC(=O)[O-] 258926558 573767805 /nfs/dbraw/zinc/76/78/05/573767805.db2.gz JGAQHDPSZRFZIJ-SFYZADRCSA-N 0 0 189.255 0.600 10 0 ACAERN C[S@](=O)c1ccnc2c1NCC2 238509700 573767830 /nfs/dbraw/zinc/76/78/30/573767830.db2.gz RVQAGQVABORLJO-LBPRGKRZSA-N 0 0 182.248 0.787 10 0 ACAERN O=C1CC[NH+]([C@H](C(=O)[O-])C2CC2)CC1 84093813 573767851 /nfs/dbraw/zinc/76/78/51/573767851.db2.gz ZURZJLGJOOTWDS-VIFPVBQESA-N 0 0 197.234 0.515 10 0 ACAERN CC(C)[C@@H]1CC(=O)N(C[C@@H](C)O)C1 108338367 573767885 /nfs/dbraw/zinc/76/78/85/573767885.db2.gz PLCWHCOQIYMQBX-RKDXNWHRSA-N 0 0 185.267 0.872 10 0 ACAERN O=C([O-])c1nc(C[C@H]2CCC[NH2+]2)no1 257871487 573767900 /nfs/dbraw/zinc/76/79/00/573767900.db2.gz AHIRLQWQKFBOSL-RXMQYKEDSA-N 0 0 197.194 0.062 10 0 ACAERN Nc1ccc(NCCOC2CC2)nn1 715009778 573767942 /nfs/dbraw/zinc/76/79/42/573767942.db2.gz QIKPVCUHVWRVQF-UHFFFAOYSA-N 0 0 194.238 0.650 10 0 ACAERN C[N@H+](C[C@H](N)C(=O)[O-])C(C)(C)C 258933358 573770216 /nfs/dbraw/zinc/77/02/16/573770216.db2.gz OVMQNQJWTRYANH-LURJTMIESA-N 0 0 174.244 0.129 10 0 ACAERN C[N@H+](C[C@@H](N)C(=O)[O-])C(C)(C)C 258933361 573770233 /nfs/dbraw/zinc/77/02/33/573770233.db2.gz OVMQNQJWTRYANH-ZCFIWIBFSA-N 0 0 174.244 0.129 10 0 ACAERN CN1C(=O)O[C@H](C(C)(C)C)[C@H]1CO 258124565 573770236 /nfs/dbraw/zinc/77/02/36/573770236.db2.gz KCPAYHFCNAFKQI-RQJHMYQMSA-N 0 0 187.239 0.844 10 0 ACAERN C[C@@H]1C(=O)N(C(C)(C)CO)C(=O)[C@H]1C 235646937 573770273 /nfs/dbraw/zinc/77/02/73/573770273.db2.gz UPVZHLSBGCHCFU-BQBZGAKWSA-N 0 0 199.250 0.398 10 0 ACAERN CCn1cc(N)[nH]c1=S 257870955 573770316 /nfs/dbraw/zinc/77/03/16/573770316.db2.gz IALJXUSFFCKKAS-UHFFFAOYSA-N 0 0 143.215 0.774 10 0 ACAERN Nc1nn[nH]c1CN1CCCCC1 257870922 573770354 /nfs/dbraw/zinc/77/03/54/573770354.db2.gz FETVXOQLODLHOM-UHFFFAOYSA-N 0 0 181.243 0.373 10 0 ACAERN CCCN1NCCC1=O 257871809 573770375 /nfs/dbraw/zinc/77/03/75/573770375.db2.gz YGUVOCSOGOYVDS-UHFFFAOYSA-N 0 0 128.175 0.133 10 0 ACAERN CC(=O)[C@](C)(Cl)CCC(N)=O 238097198 573770386 /nfs/dbraw/zinc/77/03/86/573770386.db2.gz ZJSUZIHATSAUTC-SSDOTTSWSA-N 0 0 177.631 0.838 10 0 ACAERN COC(=O)[C@H](C1CC1)[S@](C)=O 84092302 573770405 /nfs/dbraw/zinc/77/04/05/573770405.db2.gz PBUBWHOPCIJPNR-UPONEAKYSA-N 0 0 176.237 0.317 10 0 ACAERN CN1C(=O)C[C@@H](n2cccc2)C1=O 84084564 573770439 /nfs/dbraw/zinc/77/04/39/573770439.db2.gz RCNQIZYVOHDROC-SSDOTTSWSA-N 0 0 178.191 0.418 10 0 ACAERN OCCN(c1ccncn1)C1CC1 40863612 573770449 /nfs/dbraw/zinc/77/04/49/573770449.db2.gz SJGLANHOYLIRBA-UHFFFAOYSA-N 0 0 179.223 0.438 10 0 ACAERN C[C@@H](O)CCN1CCCN(C)C1=O 108339663 573770451 /nfs/dbraw/zinc/77/04/51/573770451.db2.gz SKCYTJORNFTORW-MRVPVSSYSA-N 0 0 186.255 0.515 10 0 ACAERN CC(=O)Nc1ccn(C(C)=O)c(=O)c1 238097094 573770460 /nfs/dbraw/zinc/77/04/60/573770460.db2.gz ZVBYAQNFSJTYSZ-UHFFFAOYSA-N 0 0 194.190 0.467 10 0 ACAERN C[N@@H+]1CCC[C@H](C(=O)CCC(=O)[O-])C1 259177874 573770462 /nfs/dbraw/zinc/77/04/62/573770462.db2.gz MZGSJYGYUZLSQT-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN CC(=O)O[C@H]1CC[C@H](O)OC1 238097376 573770488 /nfs/dbraw/zinc/77/04/88/573770488.db2.gz AAQKKLQDHCKQJB-NKWVEPMBSA-N 0 0 160.169 0.047 10 0 ACAERN COC(=O)C(=O)Nc1ccc(C)o1 258932590 573770490 /nfs/dbraw/zinc/77/04/90/573770490.db2.gz XPGKAKWKMIGTSA-UHFFFAOYSA-N 0 0 183.163 0.700 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]2C[NH2+]CC[C@@H]21 258422539 573770512 /nfs/dbraw/zinc/77/05/12/573770512.db2.gz CCZSHGSPLQHZFE-LYFYHCNISA-N 0 0 155.197 0.317 10 0 ACAERN Cc1ccc(N2C(=O)COC2=O)cn1 238508489 573770517 /nfs/dbraw/zinc/77/05/17/573770517.db2.gz GOIMOJLGBQPJKL-UHFFFAOYSA-N 0 0 192.174 0.873 10 0 ACAERN COC(=O)CC[C@@H](C)n1nccc1N 238346051 573770581 /nfs/dbraw/zinc/77/05/81/573770581.db2.gz HBMKFSBUIAXIED-SSDOTTSWSA-N 0 0 197.238 0.980 10 0 ACAERN CCCNC(=O)CNc1ccncn1 40863147 573770597 /nfs/dbraw/zinc/77/05/97/573770597.db2.gz DMEQLEVBGMNMBF-UHFFFAOYSA-N 0 0 194.238 0.415 10 0 ACAERN CC(C)(C)[C@H]1C[C@H](O)C(=O)O1 238097212 573770600 /nfs/dbraw/zinc/77/06/00/573770600.db2.gz ITNATTUFASOAMO-NTSWFWBYSA-N 0 0 158.197 0.709 10 0 ACAERN CC(=O)O[C@H]1CC[C@H](O)C(=O)C1 238097321 573770606 /nfs/dbraw/zinc/77/06/06/573770606.db2.gz IYRSPPWKRAJFHA-BQBZGAKWSA-N 0 0 172.180 0.032 10 0 ACAERN CCC[C@H](C(=O)[O-])n1cc(C[NH3+])cn1 308713169 573770610 /nfs/dbraw/zinc/77/06/10/573770610.db2.gz ZWPGCKUOBZGELW-MRVPVSSYSA-N 0 0 197.238 0.768 10 0 ACAERN C[C@H]1C[C@@]([NH3+])(C(=O)[O-])C1 100079517 573770641 /nfs/dbraw/zinc/77/06/41/573770641.db2.gz KYEVJUNRHIMXRP-DTXYKFKXSA-N 0 0 129.159 0.198 10 0 ACAERN CC(=O)O[C@H]1CC[C@@H](O)C(=O)C1 238096373 573770654 /nfs/dbraw/zinc/77/06/54/573770654.db2.gz IYRSPPWKRAJFHA-NKWVEPMBSA-N 0 0 172.180 0.032 10 0 ACAERN CC1=C2CCCC2=NS(=O)(=O)N1 100093557 573770657 /nfs/dbraw/zinc/77/06/57/573770657.db2.gz GDUWPTLDDBDMPY-UHFFFAOYSA-N 0 0 186.236 0.733 10 0 ACAERN CC[C@@H](OCC(C)(C)OC)C(N)=O 393650340 573770684 /nfs/dbraw/zinc/77/06/84/573770684.db2.gz BEFSPZQWQLTRIA-SSDOTTSWSA-N 0 0 189.255 0.692 10 0 ACAERN O=C1CC[NH+]([C@@H](C(=O)[O-])C2CC2)CC1 84093815 573770686 /nfs/dbraw/zinc/77/06/86/573770686.db2.gz ZURZJLGJOOTWDS-SECBINFHSA-N 0 0 197.234 0.515 10 0 ACAERN CC[C@@H]1CN(CCC(C)=O)C(=O)N1 259185009 573770697 /nfs/dbraw/zinc/77/06/97/573770697.db2.gz AKFDPRGPRYAMRZ-MRVPVSSYSA-N 0 0 184.239 0.769 10 0 ACAERN COC(=O)c1cncc(CCO)c1C 257872552 573770779 /nfs/dbraw/zinc/77/07/79/573770779.db2.gz TZVYDEHTAZDDMV-UHFFFAOYSA-N 0 0 195.218 0.711 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]2C[NH2+]CC[C@@H]21 258422512 573770780 /nfs/dbraw/zinc/77/07/80/573770780.db2.gz CCZSHGSPLQHZFE-DSYKOEDSSA-N 0 0 155.197 0.317 10 0 ACAERN NCc1nnc(-c2cn[nH]c2)s1 84099648 573770787 /nfs/dbraw/zinc/77/07/87/573770787.db2.gz DWKHZYRMGRBMCJ-UHFFFAOYSA-N 0 0 181.224 0.387 10 0 ACAERN Cc1[nH]c2ccnn2c(=O)c1N 238508576 573770789 /nfs/dbraw/zinc/77/07/89/573770789.db2.gz HJJQFDQXIWGROE-UHFFFAOYSA-N 0 0 164.168 0.326 10 0 ACAERN Cn1ncc(C2CC2)c(N)c1=O 258125446 573770820 /nfs/dbraw/zinc/77/08/20/573770820.db2.gz ZVBAKMZANMDCSJ-UHFFFAOYSA-N 0 0 165.196 0.240 10 0 ACAERN CC(=O)CCN1CCOCCC1=O 108337846 573770847 /nfs/dbraw/zinc/77/08/47/573770847.db2.gz NUBBZGIKJGLUKQ-UHFFFAOYSA-N 0 0 185.223 0.214 10 0 ACAERN CCN(CCO)c1ccncn1 40863630 573770848 /nfs/dbraw/zinc/77/08/48/573770848.db2.gz ABGLBOUKQFMRLB-UHFFFAOYSA-N 0 0 167.212 0.295 10 0 ACAERN CC(=O)CC(=O)N=c1ccccn1C 585145600 573770859 /nfs/dbraw/zinc/77/08/59/573770859.db2.gz FEBCUAXEIBMJPQ-UHFFFAOYSA-N 0 0 192.218 0.432 10 0 ACAERN Cc1nc2nc(C=O)ccn2n1 238510189 573770874 /nfs/dbraw/zinc/77/08/74/573770874.db2.gz NGRYGFGHZYPLQQ-UHFFFAOYSA-N 0 0 162.152 0.245 10 0 ACAERN Cc1nc2c([nH]c(=S)n2C)c(=O)[nH]1 238509468 573770887 /nfs/dbraw/zinc/77/08/87/573770887.db2.gz OSKCXTMQEWWZQD-UHFFFAOYSA-N 0 0 196.235 0.628 10 0 ACAERN CC(=O)c1noc([C@@H]2CCOC2)n1 257871348 573770892 /nfs/dbraw/zinc/77/08/92/573770892.db2.gz AFLKKRXHXATUMK-ZCFIWIBFSA-N 0 0 182.179 0.776 10 0 ACAERN OC1CN(Cc2ccncc2Cl)C1 84087803 573770902 /nfs/dbraw/zinc/77/09/02/573770902.db2.gz WZZBCMOEWWBKPQ-UHFFFAOYSA-N 0 0 198.653 0.912 10 0 ACAERN Cn1cccc1CC(N)=S 238509788 573770912 /nfs/dbraw/zinc/77/09/12/573770912.db2.gz PPYLMXKBRFNPGS-UHFFFAOYSA-N 0 0 154.238 0.854 10 0 ACAERN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1CO 689891675 573770954 /nfs/dbraw/zinc/77/09/54/573770954.db2.gz MSHHUROIACBIHJ-DJLDLDEBSA-N 0 0 199.250 0.005 10 0 ACAERN C[C@@H](CC(N)=O)[C@@H]1CCCNC1=O 215362255 573770994 /nfs/dbraw/zinc/77/09/94/573770994.db2.gz BEDBVDIMDUQTSJ-BQBZGAKWSA-N 0 0 184.239 0.024 10 0 ACAERN COC(=O)[C@@H](C1CC1)[S@](C)=O 84092299 573771006 /nfs/dbraw/zinc/77/10/06/573771006.db2.gz PBUBWHOPCIJPNR-KSBSHMNSSA-N 0 0 176.237 0.317 10 0 ACAERN Cc1nc2c([nH]c1=O)c(C)nn2C 238509689 573771021 /nfs/dbraw/zinc/77/10/21/573771021.db2.gz PFDWBVQASXVYRT-UHFFFAOYSA-N 0 0 178.195 0.273 10 0 ACAERN COC(=O)c1ccnc(N(C)C)c1N 84095394 573771028 /nfs/dbraw/zinc/77/10/28/573771028.db2.gz OWYNJYKBFKBLGJ-UHFFFAOYSA-N 0 0 195.222 0.516 10 0 ACAERN C[S@](=O)c1ccc2c(n1)NCC2 238508994 573771079 /nfs/dbraw/zinc/77/10/79/573771079.db2.gz IRYZHXGSWXJGNY-LBPRGKRZSA-N 0 0 182.248 0.787 10 0 ACAERN C[C@H](CC(=O)N(C)C)NC(=O)C1CC1 308712619 573771080 /nfs/dbraw/zinc/77/10/80/573771080.db2.gz ZOZYJFHGBTWPAI-SSDOTTSWSA-N 0 0 198.266 0.379 10 0 ACAERN Cn1cccc1C[C@](C)([NH3+])C(=O)[O-] 238510601 573772392 /nfs/dbraw/zinc/77/23/92/573772392.db2.gz JAYINJMSBLLUJR-VIFPVBQESA-N 0 0 182.223 0.370 10 0 ACAERN CC(=O)Nc1cnccc1C(N)=S 238099554 573772431 /nfs/dbraw/zinc/77/24/31/573772431.db2.gz CRMGBICBPLZZKM-UHFFFAOYSA-N 0 0 195.247 0.674 10 0 ACAERN CCCN(C)c1ccc(CO)nn1 40865244 573772434 /nfs/dbraw/zinc/77/24/34/573772434.db2.gz SVVCOEPIIZROSX-UHFFFAOYSA-N 0 0 181.239 0.815 10 0 ACAERN Nc1nc(Cc2ccccc2O)no1 258126675 573772458 /nfs/dbraw/zinc/77/24/58/573772458.db2.gz UJBGNJLPWLEJOC-UHFFFAOYSA-N 0 0 191.190 0.948 10 0 ACAERN CC(=O)[C@]1(C)C[C@](C)(O)C(=O)O1 238101535 573772461 /nfs/dbraw/zinc/77/24/61/573772461.db2.gz KKOFGSYUELJWRQ-YUMQZZPRSA-N 0 0 172.180 0.032 10 0 ACAERN COCC(C)(C)NC(=O)C1COC1 308436369 573772477 /nfs/dbraw/zinc/77/24/77/573772477.db2.gz WSQRYLRJGKBVCB-UHFFFAOYSA-N 0 0 187.239 0.174 10 0 ACAERN Cc1ccc2[nH]c([C@H](O)CO)nc2c1 238510365 573772523 /nfs/dbraw/zinc/77/25/23/573772523.db2.gz PPHOUGYIJAXXJZ-SECBINFHSA-N 0 0 192.218 0.897 10 0 ACAERN Cc1cc2n(n1)CC(=O)CO2 108366504 573772526 /nfs/dbraw/zinc/77/25/26/573772526.db2.gz MNBSYAGTTYSOIF-UHFFFAOYSA-N 0 0 152.153 0.153 10 0 ACAERN CCN(CC)C(=O)N[C@H](C)[C@H](C)O 308435896 573772544 /nfs/dbraw/zinc/77/25/44/573772544.db2.gz WKDSTISWMQOWEC-SFYZADRCSA-N 0 0 188.271 0.807 10 0 ACAERN Cc1cccc([C@@H]2COCC(=O)N2)n1 238511074 573772549 /nfs/dbraw/zinc/77/25/49/573772549.db2.gz WIKAIWZOOQQUSF-VIFPVBQESA-N 0 0 192.218 0.578 10 0 ACAERN CN1CSCC[C@@H]1CO 108366455 573772554 /nfs/dbraw/zinc/77/25/54/573772554.db2.gz OFUPQXGJPFQHMM-ZCFIWIBFSA-N 0 0 147.243 0.374 10 0 ACAERN O=Cc1cnnn1CCCF 212019403 573772566 /nfs/dbraw/zinc/77/25/66/573772566.db2.gz VABVADALKDSKOR-UHFFFAOYSA-N 0 0 157.148 0.450 10 0 ACAERN CC(C)N1C[C@@H](O)CCC1=O 259178775 573772571 /nfs/dbraw/zinc/77/25/71/573772571.db2.gz AYWKTEQNBOUYOT-ZETCQYMHSA-N 0 0 157.213 0.378 10 0 ACAERN CCOC(=O)c1cc(N)ns1 258128303 573772581 /nfs/dbraw/zinc/77/25/81/573772581.db2.gz NNFXIEDISZDWEN-UHFFFAOYSA-N 0 0 172.209 0.902 10 0 ACAERN CC(=O)NCc1cccc(CO)n1 238101933 573772615 /nfs/dbraw/zinc/77/26/15/573772615.db2.gz RODSVYWYSUQMND-UHFFFAOYSA-N 0 0 180.207 0.210 10 0 ACAERN C[C@H](O)c1ccccc1[C@H](O)CO 258126524 573772616 /nfs/dbraw/zinc/77/26/16/573772616.db2.gz RCZHFUUDMADXHK-OIBJUYFYSA-N 0 0 182.219 0.766 10 0 ACAERN CN1N(CCCO)C(=O)CC12CCC2 257875076 573772617 /nfs/dbraw/zinc/77/26/17/573772617.db2.gz RCOWNILHADTWKZ-UHFFFAOYSA-N 0 0 198.266 0.371 10 0 ACAERN CC[C@H](CO)C(=O)OC[C@H](C)CO 308435511 573772622 /nfs/dbraw/zinc/77/26/22/573772622.db2.gz WBMCLIOKEUXECQ-HTQZYQBOSA-N 0 0 190.239 0.177 10 0 ACAERN CC(F)(F)CNC/C=C/CO 717555524 573772628 /nfs/dbraw/zinc/77/26/28/573772628.db2.gz JHWQDOXOPIJPSH-NSCUHMNNSA-N 0 0 165.183 0.780 10 0 ACAERN Cc1c[nH]c(C(N)=O)cc1=O 238510471 573772644 /nfs/dbraw/zinc/77/26/44/573772644.db2.gz BXZAAEYMBIOSMF-UHFFFAOYSA-N 0 0 152.153 0.195 10 0 ACAERN Cn1cccc1C[C@@](C)([NH3+])C(=O)[O-] 238510534 573772673 /nfs/dbraw/zinc/77/26/73/573772673.db2.gz JAYINJMSBLLUJR-SECBINFHSA-N 0 0 182.223 0.370 10 0 ACAERN COCCCOc1cc(CO)ccn1 40882514 573772697 /nfs/dbraw/zinc/77/26/97/573772697.db2.gz SRGZLBBCVAWFQP-UHFFFAOYSA-N 0 0 197.234 0.989 10 0 ACAERN OCCc1nc([C@H]2CCCCN2)no1 257875376 573772724 /nfs/dbraw/zinc/77/27/24/573772724.db2.gz ARTFTUSCAJYUAM-SSDOTTSWSA-N 0 0 197.238 0.419 10 0 ACAERN OCc1cocc1F 108365431 573772780 /nfs/dbraw/zinc/77/27/80/573772780.db2.gz XUQXOHRLSFIVGK-UHFFFAOYSA-N 0 0 116.091 0.911 10 0 ACAERN Cc1n[nH]cc1-c1nnc(CN)s1 84117085 573772788 /nfs/dbraw/zinc/77/27/88/573772788.db2.gz FFYYFKRFIGQDCW-UHFFFAOYSA-N 0 0 195.251 0.695 10 0 ACAERN Nc1cnsc1C(=O)NC1CC1 258128108 573772796 /nfs/dbraw/zinc/77/27/96/573772796.db2.gz NKZGOMQLZDWAIA-UHFFFAOYSA-N 0 0 183.236 0.618 10 0 ACAERN CNCc1noc(C[C@H]2CCOC2)n1 258126666 573772812 /nfs/dbraw/zinc/77/28/12/573772812.db2.gz UIOUOTSTNULPKO-SSDOTTSWSA-N 0 0 197.238 0.368 10 0 ACAERN Cc1nc2ncccn2c1[C@@H](O)CO 238511888 573772825 /nfs/dbraw/zinc/77/28/25/573772825.db2.gz YEVLJERFYCJLNP-ZETCQYMHSA-N 0 0 193.206 0.063 10 0 ACAERN C[C@]12CCCC[C@@]1(O)NC(=O)[C@@H](O)C2 238510386 573772833 /nfs/dbraw/zinc/77/28/33/573772833.db2.gz ZFQMRFJOACAUPO-SFGNSQDASA-N 0 0 199.250 0.136 10 0 ACAERN C[C@H]1O[C@]12CCCC2=O 238511562 573772878 /nfs/dbraw/zinc/77/28/78/573772878.db2.gz GDBJXZJZCDOWDF-IYSWYEEDSA-N 0 0 126.155 0.897 10 0 ACAERN O=c1ccc(C[C@@H]2CCCO2)n[nH]1 259566905 573772937 /nfs/dbraw/zinc/77/29/37/573772937.db2.gz WXVSBLLAKMEIPP-QMMMGPOBSA-N 0 0 180.207 0.904 10 0 ACAERN CC(C)n1ncnc1C(F)(F)CN 259620743 573772942 /nfs/dbraw/zinc/77/29/42/573772942.db2.gz FGSQTGKHJGVZJE-UHFFFAOYSA-N 0 0 190.197 0.910 10 0 ACAERN CN(CCO)c1ccc(CO)cn1 40879182 573772984 /nfs/dbraw/zinc/77/29/84/573772984.db2.gz NWPSHDDQJCUGOJ-UHFFFAOYSA-N 0 0 182.223 0.002 10 0 ACAERN C[C@@H]1CC(c2ncn(C)n2)=C[C@H](O)C1 714745117 573773017 /nfs/dbraw/zinc/77/30/17/573773017.db2.gz LVYSFAKEEXWTNO-VXNVDRBHSA-N 0 0 193.250 0.989 10 0 ACAERN Cn1c(C[NH3+])ccc1C(=O)[O-] 108366564 573773052 /nfs/dbraw/zinc/77/30/52/573773052.db2.gz ZXRAYQMGMLKZGL-UHFFFAOYSA-N 0 0 154.169 0.182 10 0 ACAERN O=C1C2CCCCC2=NN1CCCO 257874490 573773069 /nfs/dbraw/zinc/77/30/69/573773069.db2.gz UICJZIBZGFFMKJ-UHFFFAOYSA-N 0 0 196.250 0.850 10 0 ACAERN CN(CCO)c1ccc2[nH]cnc2c1 258934599 573773111 /nfs/dbraw/zinc/77/31/11/573773111.db2.gz HHUJQDKGRJLPOX-UHFFFAOYSA-N 0 0 191.234 0.991 10 0 ACAERN CCC[NH2+][C@H]1C=CS(=O)(=O)C1 84128469 573773122 /nfs/dbraw/zinc/77/31/22/573773122.db2.gz YSTDFQFOHGTFAF-ZETCQYMHSA-N 0 0 175.253 0.297 10 0 ACAERN CC(CO)(CO)C[C@@H]1CCCC1=O 393562446 573773189 /nfs/dbraw/zinc/77/31/89/573773189.db2.gz HFEIRNCXERZDBT-QMMMGPOBSA-N 0 0 186.251 0.737 10 0 ACAERN COc1nc(C)c(F)c(OC)n1 108365834 573773195 /nfs/dbraw/zinc/77/31/95/573773195.db2.gz CHTYVMJYEAURCR-UHFFFAOYSA-N 0 0 172.159 0.941 10 0 ACAERN CCN(CCO)c1ncccc1CO 40879125 573773235 /nfs/dbraw/zinc/77/32/35/573773235.db2.gz ZLDLOTWIPLZLMF-UHFFFAOYSA-N 0 0 196.250 0.393 10 0 ACAERN COC(=O)c1c[nH]cc1F 108365476 573774148 /nfs/dbraw/zinc/77/41/48/573774148.db2.gz JKTSMRFERISECA-UHFFFAOYSA-N 0 0 143.117 0.940 10 0 ACAERN C[C@@H]1CC(c2ncn(C)n2)=C[C@@H](O)C1 714745108 573774173 /nfs/dbraw/zinc/77/41/73/573774173.db2.gz LVYSFAKEEXWTNO-APPZFPTMSA-N 0 0 193.250 0.989 10 0 ACAERN C[C@@]1(C2CC2)CC(=O)N(CCCO)N1 257874966 573774189 /nfs/dbraw/zinc/77/41/89/573774189.db2.gz QZCCVYPNMLPOSW-JTQLQIEISA-N 0 0 198.266 0.274 10 0 ACAERN O=S1(=O)C=C[C@H]([NH2+]CC2CC2)C1 84129465 573774221 /nfs/dbraw/zinc/77/42/21/573774221.db2.gz AXXZPXFFPOQRGS-QMMMGPOBSA-N 0 0 187.264 0.297 10 0 ACAERN OCc1ccc(OCC2CC2)nn1 40884031 573774234 /nfs/dbraw/zinc/77/42/34/573774234.db2.gz IOVIHKKARCIKLF-UHFFFAOYSA-N 0 0 180.207 0.758 10 0 ACAERN CC(=O)[C@]1(C)C[C@@](C)(O)C(=O)O1 238101230 573774237 /nfs/dbraw/zinc/77/42/37/573774237.db2.gz KKOFGSYUELJWRQ-SFYZADRCSA-N 0 0 172.180 0.032 10 0 ACAERN CCN(CC)C(=O)N[C@@H](C)[C@H](C)O 308435897 573774251 /nfs/dbraw/zinc/77/42/51/573774251.db2.gz WKDSTISWMQOWEC-YUMQZZPRSA-N 0 0 188.271 0.807 10 0 ACAERN CN1C[C@H](c2cc[nH]c2)NC1=O 259178895 573774279 /nfs/dbraw/zinc/77/42/79/573774279.db2.gz ABVLEHBXLVYFQT-SSDOTTSWSA-N 0 0 165.196 0.711 10 0 ACAERN CC(=O)Nc1nc(C)c(C)nc1N 238101465 573774308 /nfs/dbraw/zinc/77/43/08/573774308.db2.gz GPWJRWPGIVSZST-UHFFFAOYSA-N 0 0 180.211 0.634 10 0 ACAERN O=C1CN=C2C=CC=CN2C1 108366462 573774330 /nfs/dbraw/zinc/77/43/30/573774330.db2.gz YIKGMASQPZRGRX-UHFFFAOYSA-N 0 0 148.165 0.353 10 0 ACAERN CC(=O)O[C@H]1C[C@@H]1C(C)=O 238099896 573774333 /nfs/dbraw/zinc/77/43/33/573774333.db2.gz NEVRALZNLLLYBK-RQJHMYQMSA-N 0 0 142.154 0.527 10 0 ACAERN CC(C)(C)NC(=S)NC(N)=S 238101991 573774393 /nfs/dbraw/zinc/77/43/93/573774393.db2.gz DQBALXWLDGEFMS-UHFFFAOYSA-N 0 0 191.325 0.493 10 0 ACAERN Cc1cc(C)n2cc(C(N)=O)nc2n1 238511840 573774416 /nfs/dbraw/zinc/77/44/16/573774416.db2.gz WUKYJPWMCZMOSS-UHFFFAOYSA-N 0 0 190.206 0.445 10 0 ACAERN OCCc1noc(-c2ccncc2)n1 258126916 573774422 /nfs/dbraw/zinc/77/44/22/573774422.db2.gz UMIJJQLWAQDNTK-UHFFFAOYSA-N 0 0 191.190 0.666 10 0 ACAERN COC(=O)C=CN[C@H](C)[C@@H]1CCCO1 308436482 573774459 /nfs/dbraw/zinc/77/44/59/573774459.db2.gz PTYJIYBWPNHMAX-CDLGPUQVSA-N 0 0 199.250 0.830 10 0 ACAERN CC(C)(C(=O)[O-])[C@@H]([NH3+])c1ncc[nH]1 238101690 573774470 /nfs/dbraw/zinc/77/44/70/573774470.db2.gz JSRWVGGLCNVYII-YFKPBYRVSA-N 0 0 183.211 0.520 10 0 ACAERN Cc1cc2c(n1C)C(=O)NC(=O)C2 108365522 573774475 /nfs/dbraw/zinc/77/44/75/573774475.db2.gz MXOUIZAZIGUDRQ-UHFFFAOYSA-N 0 0 178.191 0.146 10 0 ACAERN Cc1nc(C)c(C=O)nc1C=O 238510928 573774495 /nfs/dbraw/zinc/77/44/95/573774495.db2.gz BPJSHXFSVYYPLD-UHFFFAOYSA-N 0 0 164.164 0.718 10 0 ACAERN Cc1nc2nc(N)cnc2[nH]1 238511549 573774520 /nfs/dbraw/zinc/77/45/20/573774520.db2.gz WTSAFTNPHHWKRN-UHFFFAOYSA-N 0 0 149.157 0.244 10 0 ACAERN C[C@H]1C[C@@H](C)Cc2[nH]c(=O)[nH]c(=O)c21 84123072 573774523 /nfs/dbraw/zinc/77/45/23/573774523.db2.gz JVPMDUJJENQAKL-RITPCOANSA-N 0 0 194.234 0.749 10 0 ACAERN Cc1cc(C)n(C2N=NC(=S)N2)n1 238511301 573774528 /nfs/dbraw/zinc/77/45/28/573774528.db2.gz VQDSVOWRZJWAPJ-UHFFFAOYSA-N 0 0 195.251 0.896 10 0 ACAERN C[C@H](N)c1nnc(-c2cc[nH]n2)s1 84117419 573774533 /nfs/dbraw/zinc/77/45/33/573774533.db2.gz ZGOZXCDWEYNSMG-BYPYZUCNSA-N 0 0 195.251 0.948 10 0 ACAERN C[C@@H](O)c1ccccc1[C@H](O)CO 258126521 573774573 /nfs/dbraw/zinc/77/45/73/573774573.db2.gz RCZHFUUDMADXHK-GMSGAONNSA-N 0 0 182.219 0.766 10 0 ACAERN CC(C)(C)NC(=S)NO 238102199 573774578 /nfs/dbraw/zinc/77/45/78/573774578.db2.gz AHQIUPZDQFZCSE-UHFFFAOYSA-N 0 0 148.231 0.638 10 0 ACAERN CCCCCCNC(=O)CNOC 308436385 573774607 /nfs/dbraw/zinc/77/46/07/573774607.db2.gz WTZYMSDVMTVUDB-UHFFFAOYSA-N 0 0 188.271 0.834 10 0 ACAERN Cc1ccc(N)cc1C(=O)NC(N)=O 238511293 573774624 /nfs/dbraw/zinc/77/46/24/573774624.db2.gz KVCDHCNDRZPAJX-UHFFFAOYSA-N 0 0 193.206 0.386 10 0 ACAERN CC[C@@H](O)C(=O)NCc1ccno1 308435816 573774636 /nfs/dbraw/zinc/77/46/36/573774636.db2.gz WFWPPXPLOSLYSC-SSDOTTSWSA-N 0 0 184.195 0.062 10 0 ACAERN CC(=O)CC[C@H]1OCCC[C@H]1O 238105801 573774665 /nfs/dbraw/zinc/77/46/65/573774665.db2.gz CASFIHXRRUIZBA-RKDXNWHRSA-N 0 0 172.224 0.896 10 0 ACAERN CN(C)Cc1cn(C)cn1 258126137 573774674 /nfs/dbraw/zinc/77/46/74/573774674.db2.gz JTXNSHRCSHXMLN-UHFFFAOYSA-N 0 0 139.202 0.482 10 0 ACAERN Nc1nnsc1C(=O)NC1CCC1 257874833 573774676 /nfs/dbraw/zinc/77/46/76/573774676.db2.gz GCASESCJRLADLF-UHFFFAOYSA-N 0 0 198.251 0.403 10 0 ACAERN CCN(c1ccc(CO)nn1)C1CC1 40877517 573774692 /nfs/dbraw/zinc/77/46/92/573774692.db2.gz KMDLWZKTPILQQT-UHFFFAOYSA-N 0 0 193.250 0.958 10 0 ACAERN O=S1(=O)C=C[C@H]([NH2+]C2CCC2)C1 84128550 573774736 /nfs/dbraw/zinc/77/47/36/573774736.db2.gz XSPRLBDJQSONJN-QMMMGPOBSA-N 0 0 187.264 0.439 10 0 ACAERN CNCc1noc(C[C@@H]2CCOC2)n1 258126668 573774765 /nfs/dbraw/zinc/77/47/65/573774765.db2.gz UIOUOTSTNULPKO-ZETCQYMHSA-N 0 0 197.238 0.368 10 0 ACAERN C[C@@H](O)c1ccccc1[C@@H](O)CO 258126526 573774844 /nfs/dbraw/zinc/77/48/44/573774844.db2.gz RCZHFUUDMADXHK-XCBNKYQSSA-N 0 0 182.219 0.766 10 0 ACAERN Cc1cc([C@@H]([NH3+])CC(=O)[O-])cnc1N 238510589 573774920 /nfs/dbraw/zinc/77/49/20/573774920.db2.gz RIILEDJAPUUULN-ZETCQYMHSA-N 0 0 195.222 0.447 10 0 ACAERN O=c1[nH]c(=S)[nH]c2c1COCC2 84122982 573776288 /nfs/dbraw/zinc/77/62/88/573776288.db2.gz NEYDPSRCHWGVGE-UHFFFAOYSA-N 0 0 184.220 0.505 10 0 ACAERN CC[C@H](C)[NH2+][C@@H]1C=CS(=O)(=O)C1 84128746 573776314 /nfs/dbraw/zinc/77/63/14/573776314.db2.gz CNBRQJMHCTVJRQ-JGVFFNPUSA-N 0 0 189.280 0.685 10 0 ACAERN CC(C)C[NH2+][C@H]1C=CS(=O)(=O)C1 84129404 573776396 /nfs/dbraw/zinc/77/63/96/573776396.db2.gz RSVIKOHDHHOLEI-QMMMGPOBSA-N 0 0 189.280 0.543 10 0 ACAERN Cn1cccc1[C@H]1CCC(=O)N1 238513124 573776417 /nfs/dbraw/zinc/77/64/17/573776417.db2.gz VYKRZKTWFHTTSL-SSDOTTSWSA-N 0 0 164.208 0.976 10 0 ACAERN C[C@@H]1C[C@@H](NO)CO1 401901217 573776463 /nfs/dbraw/zinc/77/64/63/573776463.db2.gz OQHDEKLOYIURJW-RFZPGFLSSA-N 0 0 117.148 0.143 10 0 ACAERN CCN(CC)c1nn(C)cc1C[NH3+] 127140040 573776471 /nfs/dbraw/zinc/77/64/71/573776471.db2.gz SUOKKDWODZNFBS-UHFFFAOYSA-N 0 0 182.271 0.725 10 0 ACAERN C[C@H]1C[C@@H]2ON1CCC2=O 238512954 573776484 /nfs/dbraw/zinc/77/64/84/573776484.db2.gz JWMNFUSHMRUDQM-FSPLSTOPSA-N 0 0 141.170 0.354 10 0 ACAERN Cc1ccc(N)c([C@@H]([NH3+])C(=O)[O-])c1 76135420 573776489 /nfs/dbraw/zinc/77/64/89/573776489.db2.gz HEKMFUVRYXMXHJ-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN C[C@@](CO)(CON)c1ccccc1O 257875438 573776498 /nfs/dbraw/zinc/77/64/98/573776498.db2.gz ULSQBUCUVGZOSF-SNVBAGLBSA-N 0 0 197.234 0.533 10 0 ACAERN C[C@H]1Sc2nc[nH]c(=O)c2NC1=O 238511926 573776532 /nfs/dbraw/zinc/77/65/32/573776532.db2.gz GCPQWLCVBXEIKE-GSVOUGTGSA-N 0 0 197.219 0.615 10 0 ACAERN NCc1nnc(C(F)F)s1 84117000 573776580 /nfs/dbraw/zinc/77/65/80/573776580.db2.gz QXUFMMNBPWXZCX-UHFFFAOYSA-N 0 0 165.168 0.934 10 0 ACAERN CC(C)c1nc(C[NH3+])[n-]c(=O)c1F 108370353 573776581 /nfs/dbraw/zinc/77/65/81/573776581.db2.gz NFJYUTSCMNNNHC-UHFFFAOYSA-N 0 0 185.202 0.903 10 0 ACAERN CC[C@@]1(C)COCC[N@@H+]1[C@H](C)CO 687944938 573776584 /nfs/dbraw/zinc/77/65/84/573776584.db2.gz PUXZHBIYEJQWSW-ZJUUUORDSA-N 0 0 187.283 0.868 10 0 ACAERN NCc1nnc(-c2cnns2)s1 84116985 573776589 /nfs/dbraw/zinc/77/65/89/573776589.db2.gz RVDKQSZPFWYYGR-UHFFFAOYSA-N 0 0 199.264 0.515 10 0 ACAERN Cc1nc(C)nc(SCCO)n1 238513494 573776678 /nfs/dbraw/zinc/77/66/78/573776678.db2.gz VUOVLUQMLAANFL-UHFFFAOYSA-N 0 0 185.252 0.573 10 0 ACAERN CC[N@H+](C)C[C@H]1C[C@@H]1C(=O)[O-] 258937077 573776696 /nfs/dbraw/zinc/77/66/96/573776696.db2.gz SNMZBHVDTKCIKT-RQJHMYQMSA-N 0 0 157.213 0.659 10 0 ACAERN CC[C@@H](O)C(=O)NCCOC(C)C 308436706 573776711 /nfs/dbraw/zinc/77/67/11/573776711.db2.gz WYFLVNMCHDAOHY-MRVPVSSYSA-N 0 0 189.255 0.299 10 0 ACAERN CC1=C(N)C(=O)O[C@@H]1C 100181133 573776786 /nfs/dbraw/zinc/77/67/86/573776786.db2.gz AFXUOKDSKBJSRH-SCSAIBSYSA-N 0 0 127.143 0.164 10 0 ACAERN Cc1cc([C@@H]2CNC(=O)C2)no1 238513644 573776822 /nfs/dbraw/zinc/77/68/22/573776822.db2.gz HVTILMCSEJHVKO-LURJTMIESA-N 0 0 166.180 0.587 10 0 ACAERN O=S1(=O)C=C[C@@H]([NH2+]C2CCC2)C1 84128552 573776825 /nfs/dbraw/zinc/77/68/25/573776825.db2.gz XSPRLBDJQSONJN-MRVPVSSYSA-N 0 0 187.264 0.439 10 0 ACAERN Cc1cc([C@@H]2CNC(=O)C2)c[nH]c1=O 238513613 573776849 /nfs/dbraw/zinc/77/68/49/573776849.db2.gz KZQPMLQRTOFMBM-QMMMGPOBSA-N 0 0 192.218 0.699 10 0 ACAERN COC(=O)C1(Cc2cc[nH]c2)COC1 259569914 573776851 /nfs/dbraw/zinc/77/68/51/573776851.db2.gz YMJSVXAVBAKUDM-UHFFFAOYSA-N 0 0 195.218 0.747 10 0 ACAERN Cc1nc2ncnn2c(C)c1CCO 238512203 573776881 /nfs/dbraw/zinc/77/68/81/573776881.db2.gz IOXPKPGSAWVYJJ-UHFFFAOYSA-N 0 0 192.222 0.276 10 0 ACAERN C[C@@H]1Cc2[nH]c(=O)[nH]c(=O)c2[C@@H](C)C1 84123070 573776914 /nfs/dbraw/zinc/77/69/14/573776914.db2.gz JVPMDUJJENQAKL-WDSKDSINSA-N 0 0 194.234 0.749 10 0 ACAERN Cc1csc(N)c1S(N)(=O)=O 100193657 573776966 /nfs/dbraw/zinc/77/69/66/573776966.db2.gz YZMFWPAKLUTEOM-UHFFFAOYSA-N 0 0 192.265 0.286 10 0 ACAERN COCC[C@@H]([NH2+]C(C)(C)C)C(=O)[O-] 257875486 573776979 /nfs/dbraw/zinc/77/69/79/573776979.db2.gz UMBQCMBPWZLFJU-SSDOTTSWSA-N 0 0 189.255 0.864 10 0 ACAERN CC[N@H+](C)C[C@@H]1C[C@H]1C(=O)[O-] 258937074 573776989 /nfs/dbraw/zinc/77/69/89/573776989.db2.gz SNMZBHVDTKCIKT-NKWVEPMBSA-N 0 0 157.213 0.659 10 0 ACAERN CC(=O)O[C@]1(C)C[C@H]1C(C)=O 238108435 573776992 /nfs/dbraw/zinc/77/69/92/573776992.db2.gz NYUULKQZBMXRJQ-JGVFFNPUSA-N 0 0 156.181 0.917 10 0 ACAERN CC[C@@H](C)[NH2+][C@H]1C=CS(=O)(=O)C1 84128739 573777027 /nfs/dbraw/zinc/77/70/27/573777027.db2.gz CNBRQJMHCTVJRQ-SFYZADRCSA-N 0 0 189.280 0.685 10 0 ACAERN Cc1ccc2c(=O)c(CO)cnc-2[nH]1 238512870 573777047 /nfs/dbraw/zinc/77/70/47/573777047.db2.gz MVUOJPIQDQRIMK-UHFFFAOYSA-N 0 0 190.202 0.724 10 0 ACAERN CCOc1nc(C)nc2c1CC[NH2+]C2 257875557 573777073 /nfs/dbraw/zinc/77/70/73/573777073.db2.gz UMPFXSIFZLMWMH-UHFFFAOYSA-N 0 0 193.250 0.829 10 0 ACAERN CC[C@H](C)[NH2+][C@H]1C=CS(=O)(=O)C1 84128742 573777074 /nfs/dbraw/zinc/77/70/74/573777074.db2.gz CNBRQJMHCTVJRQ-YUMQZZPRSA-N 0 0 189.280 0.685 10 0 ACAERN [NH3+]Cc1coc(CC(=O)[O-])c1 108366630 573779054 /nfs/dbraw/zinc/77/90/54/573779054.db2.gz NSAOWRSHKGREQV-UHFFFAOYSA-N 0 0 155.153 0.365 10 0 ACAERN CCO[C@@H]1CCCN(N)C1 87100885 573778297 /nfs/dbraw/zinc/77/82/97/573778297.db2.gz NVGJAQOLGGCGJF-SSDOTTSWSA-N 0 0 144.218 0.361 10 0 ACAERN O=C1CC[C@@H]2C[C@@H](O)CCN12 108366655 573779071 /nfs/dbraw/zinc/77/90/71/573779071.db2.gz STJZDQPLOKWGDM-RQJHMYQMSA-N 0 0 155.197 0.132 10 0 ACAERN CCn1ccnc1[C@H]1COCCN1 76136848 573779072 /nfs/dbraw/zinc/77/90/72/573779072.db2.gz INDZMXHNDSVJDQ-MRVPVSSYSA-N 0 0 181.239 0.564 10 0 ACAERN CC(=O)CCc1nnco1 238107945 573779089 /nfs/dbraw/zinc/77/90/89/573779089.db2.gz WYSHEQHGKPUBCW-UHFFFAOYSA-N 0 0 140.142 0.591 10 0 ACAERN Cc1nc(CC[NH3+])[n-]c(=O)c1F 108367882 573779092 /nfs/dbraw/zinc/77/90/92/573779092.db2.gz CAIOOGCJNLAHBP-UHFFFAOYSA-N 0 0 171.175 0.131 10 0 ACAERN CC(C)(C)[C@](C)(O)[C@H](O)CO 238106349 573779100 /nfs/dbraw/zinc/77/91/00/573779100.db2.gz BTCDHMGLFCPAOY-HTRCEHHLSA-N 0 0 162.229 0.137 10 0 ACAERN CC(=O)CN1C(=O)C[C@@H](C(C)C)N1C 257875960 573778303 /nfs/dbraw/zinc/77/83/03/573778303.db2.gz RDMDCFRYEMCHOC-VIFPVBQESA-N 0 0 198.266 0.679 10 0 ACAERN Cc1nc(C2(N)COC2)ccc1O 238512557 573778305 /nfs/dbraw/zinc/77/83/05/573778305.db2.gz NWRORQSGXJDGFD-UHFFFAOYSA-N 0 0 180.207 0.280 10 0 ACAERN C[C@H]1Cc2[nH]c(=O)[nH]c(=O)c2[C@H](C)C1 84123068 573778307 /nfs/dbraw/zinc/77/83/07/573778307.db2.gz JVPMDUJJENQAKL-PHDIDXHHSA-N 0 0 194.234 0.749 10 0 ACAERN Cc1nc2ncnn2c(N)c1Cl 238512409 573778328 /nfs/dbraw/zinc/77/83/28/573778328.db2.gz NXSNMHUBLVCIBO-UHFFFAOYSA-N 0 0 183.602 0.668 10 0 ACAERN CC(=O)CC[C@]1(O)CCCO1 238106556 573778354 /nfs/dbraw/zinc/77/83/54/573778354.db2.gz AQWONCKMMSLOGK-QMMMGPOBSA-N 0 0 158.197 0.855 10 0 ACAERN Cc1ccc([C@H](N)[C@@H]([NH3+])CC(=O)[O-])o1 259569897 573778364 /nfs/dbraw/zinc/77/83/64/573778364.db2.gz VMJODHCDTIGZER-IMTBSYHQSA-N 0 0 198.222 0.390 10 0 ACAERN CCOC1CCN(N)CC1 87100671 573778365 /nfs/dbraw/zinc/77/83/65/573778365.db2.gz NCWRUVOTCSTIPK-UHFFFAOYSA-N 0 0 144.218 0.361 10 0 ACAERN Cc1nc(C)n2nc(N)nc2c1C 238512294 573778387 /nfs/dbraw/zinc/77/83/87/573778387.db2.gz AYPWDHVGQGEERS-UHFFFAOYSA-N 0 0 177.211 0.632 10 0 ACAERN CC(=O)CC[C@H]1O[C@]1(C)CO 238105850 573778442 /nfs/dbraw/zinc/77/84/42/573778442.db2.gz SNGXHRBEBWKWJW-HTQZYQBOSA-N 0 0 158.197 0.505 10 0 ACAERN CCN(N)CC1CC1 87100659 573778496 /nfs/dbraw/zinc/77/84/96/573778496.db2.gz CGMFHGJLGMQKOJ-UHFFFAOYSA-N 0 0 114.192 0.592 10 0 ACAERN Cc1nc(C(=O)[O-])c2n1CC[C@@H](O)C2 257875587 573778502 /nfs/dbraw/zinc/77/85/02/573778502.db2.gz UNCWHXIGIUVLNG-ZCFIWIBFSA-N 0 0 196.206 0.197 10 0 ACAERN CC(=O)NC[C@@H]1CCC[C@H](CO)C1 108370508 573778505 /nfs/dbraw/zinc/77/85/05/573778505.db2.gz OKTROJOKEHZARB-ZJUUUORDSA-N 0 0 185.267 0.921 10 0 ACAERN CCn1c(=O)c2cccc(N)c2n1C 257876236 573779110 /nfs/dbraw/zinc/77/91/10/573779110.db2.gz UNDLENNRRZUCMA-UHFFFAOYSA-N 0 0 191.234 0.942 10 0 ACAERN Cc1ccc(N[C@@H](CO)CCO)nc1 308736372 573779111 /nfs/dbraw/zinc/77/91/11/573779111.db2.gz LPODQLLIIJDUMF-SECBINFHSA-N 0 0 196.250 0.545 10 0 ACAERN COC(=O)N1CCC(=O)[C@@H]2C[C@@H]21 108367662 573778516 /nfs/dbraw/zinc/77/85/16/573778516.db2.gz AYQHBZALFHEEDS-RITPCOANSA-N 0 0 169.180 0.416 10 0 ACAERN CC(=O)CC[C@]1(O)CCCCNC1=O 238106536 573778520 /nfs/dbraw/zinc/77/85/20/573778520.db2.gz HVBGNVGLMLTEEN-SNVBAGLBSA-N 0 0 199.250 0.387 10 0 ACAERN C[C@@]1(C2CC2)NC(=O)[C@@H]2CCCN21 238511941 573778539 /nfs/dbraw/zinc/77/85/39/573778539.db2.gz OIWVLQJLTLJNMW-WCBMZHEXSA-N 0 0 180.251 0.707 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@@H](CO)C1 108367973 573779117 /nfs/dbraw/zinc/77/91/17/573779117.db2.gz ZJURKECLGIZENB-RKDXNWHRSA-N 0 0 171.240 0.674 10 0 ACAERN COCCc1nnc(CN)s1 84117054 573778546 /nfs/dbraw/zinc/77/85/46/573778546.db2.gz MBDJJKHHFJRMGJ-UHFFFAOYSA-N 0 0 173.241 0.186 10 0 ACAERN Cc1ccc(N)cc1[C@H]([NH3+])C(=O)[O-] 76135421 573778557 /nfs/dbraw/zinc/77/85/57/573778557.db2.gz IBOOFYBPYFGQED-QMMMGPOBSA-N 0 0 180.207 0.662 10 0 ACAERN CC(=O)NC[C@H]1CCC[C@H](CO)C1 108370509 573778558 /nfs/dbraw/zinc/77/85/58/573778558.db2.gz OKTROJOKEHZARB-UWVGGRQHSA-N 0 0 185.267 0.921 10 0 ACAERN C1CCn2c(nnc2C2COC2)NC1 238108775 573778577 /nfs/dbraw/zinc/77/85/77/573778577.db2.gz YVEGNQLEXCVPIE-UHFFFAOYSA-N 0 0 194.238 0.598 10 0 ACAERN CC(=O)c1noc(C[C@@H]2CCCO2)n1 257875613 573778594 /nfs/dbraw/zinc/77/85/94/573778594.db2.gz AVGHNHLKOKIPHY-ZETCQYMHSA-N 0 0 196.206 0.994 10 0 ACAERN CC(=O)O[C@@H]1C(=O)[C@@H]2CC=C[C@H]12 238106846 573778601 /nfs/dbraw/zinc/77/86/01/573778601.db2.gz PNVCNBLZIBQVIU-FJXKBIBVSA-N 0 0 166.176 0.693 10 0 ACAERN C[C@H]1CN(N)CC(C)(C)O1 87100805 573778605 /nfs/dbraw/zinc/77/86/05/573778605.db2.gz IGIZUYGZLQXSQN-LURJTMIESA-N 0 0 144.218 0.359 10 0 ACAERN C[C@@H]1C[C@H]1CN(C)N 87100648 573778659 /nfs/dbraw/zinc/77/86/59/573778659.db2.gz DEDQSLPNILYKKK-RITPCOANSA-N 0 0 114.192 0.448 10 0 ACAERN C[C@@H]1C(=O)O[C@]2(CCCCO2)[C@@H]1O 238513325 573778671 /nfs/dbraw/zinc/77/86/71/573778671.db2.gz XNPFQBQXOOQWMF-LKEWCRSYSA-N 0 0 186.207 0.437 10 0 ACAERN N[C@H](F)C1CCOCC1 257875559 573778677 /nfs/dbraw/zinc/77/86/77/573778677.db2.gz ZHEVISZWQUFJSW-LURJTMIESA-N 0 0 133.166 0.667 10 0 ACAERN Cc1nc2ncccn2c1[C@H](O)CO 238511907 573778699 /nfs/dbraw/zinc/77/86/99/573778699.db2.gz YEVLJERFYCJLNP-SSDOTTSWSA-N 0 0 193.206 0.063 10 0 ACAERN CC(C)N1C[C@](C)(CCO)OC1=O 257875666 573778707 /nfs/dbraw/zinc/77/87/07/573778707.db2.gz FAXAVMUVTURESL-VIFPVBQESA-N 0 0 187.239 0.988 10 0 ACAERN C[C@@H]1CCCN(N)CC1 87100616 573778709 /nfs/dbraw/zinc/77/87/09/573778709.db2.gz DNYKDHCUIVHBQB-SSDOTTSWSA-N 0 0 128.219 0.982 10 0 ACAERN OC[C@H]1Cc2cccc(O)c2O1 108367475 573778736 /nfs/dbraw/zinc/77/87/36/573778736.db2.gz YQNYQUCGCWQKAB-SSDOTTSWSA-N 0 0 166.176 0.688 10 0 ACAERN O=C([O-])[C@@H]1CCN2CCCC[C@H]2C[NH2+]1 257876173 573778769 /nfs/dbraw/zinc/77/87/69/573778769.db2.gz RHMGRSNCRAZIQJ-IUCAKERBSA-N 0 0 198.266 0.287 10 0 ACAERN Cc1cn2c(=O)c3nc[nH]c3nc2[nH]1 238511916 573778780 /nfs/dbraw/zinc/77/87/80/573778780.db2.gz STABROBYDPGMLF-UHFFFAOYSA-N 0 0 189.178 0.207 10 0 ACAERN CC(C)(C(N)=O)[C@H]1CC[C@@H](C(N)=O)C1 238106390 573778812 /nfs/dbraw/zinc/77/88/12/573778812.db2.gz VUMLIPOYCDTGCM-RQJHMYQMSA-N 0 0 198.266 0.400 10 0 ACAERN O=C([O-])[C@H]1CCN2CCCC[C@H]2C[NH2+]1 257876170 573778823 /nfs/dbraw/zinc/77/88/23/573778823.db2.gz RHMGRSNCRAZIQJ-DTWKUNHWSA-N 0 0 198.266 0.287 10 0 ACAERN C[C@H]1SC(C)(C)[NH2+][C@H]1C(=O)[O-] 238512560 573778859 /nfs/dbraw/zinc/77/88/59/573778859.db2.gz DJCKULSQWCYDCN-RFZPGFLSSA-N 0 0 175.253 0.901 10 0 ACAERN C[NH2+]Cc1sncc1C(=O)[O-] 257876208 573778879 /nfs/dbraw/zinc/77/88/79/573778879.db2.gz GIZGOFPXYVMEKU-UHFFFAOYSA-N 0 0 172.209 0.561 10 0 ACAERN OCc1noc(C[C@@H]2CCCOC2)n1 257876802 573778892 /nfs/dbraw/zinc/77/88/92/573778892.db2.gz AYJRFBKDGWMEOM-ZETCQYMHSA-N 0 0 198.222 0.531 10 0 ACAERN C[C@@H]1CCN(N)[C@H](C)C1 87100567 573778903 /nfs/dbraw/zinc/77/89/03/573778903.db2.gz HGNHHOGTAZWQCD-RNFRBKRXSA-N 0 0 128.219 0.981 10 0 ACAERN CN(N)C1CCCC1 87100488 573778911 /nfs/dbraw/zinc/77/89/11/573778911.db2.gz PEQSQJFTWAAFNR-UHFFFAOYSA-N 0 0 114.192 0.735 10 0 ACAERN O=S1(=O)C=C[C@@H]([NH2+]CC2CC2)C1 84129468 573778938 /nfs/dbraw/zinc/77/89/38/573778938.db2.gz AXXZPXFFPOQRGS-MRVPVSSYSA-N 0 0 187.264 0.297 10 0 ACAERN COC(=O)N1CCC(=O)[C@H]2C[C@H]21 108367665 573778949 /nfs/dbraw/zinc/77/89/49/573778949.db2.gz AYQHBZALFHEEDS-NTSWFWBYSA-N 0 0 169.180 0.416 10 0 ACAERN Cc1nc2ncnn2c(N)c1CF 238512384 573778950 /nfs/dbraw/zinc/77/89/50/573778950.db2.gz WUFLUWUMEGTQCH-UHFFFAOYSA-N 0 0 181.174 0.484 10 0 ACAERN O=C([O-])[C@@H]1CCN2CCCC[C@@H]2C[NH2+]1 257876167 573778953 /nfs/dbraw/zinc/77/89/53/573778953.db2.gz RHMGRSNCRAZIQJ-BDAKNGLRSA-N 0 0 198.266 0.287 10 0 ACAERN CC(=O)O[C@@H]1C(=O)[C@H]2CC[C@@H]1C2 238106626 573778957 /nfs/dbraw/zinc/77/89/57/573778957.db2.gz TYPNBBWPAXWGBH-OOZYFLPDSA-N 0 0 168.192 0.917 10 0 ACAERN NN(CCO)C1CCCCC1 87100807 573778973 /nfs/dbraw/zinc/77/89/73/573778973.db2.gz IXZCSTYRTPOOCX-UHFFFAOYSA-N 0 0 158.245 0.487 10 0 ACAERN NOCc1cc2c(cc1F)OCCO2 258129273 573778992 /nfs/dbraw/zinc/77/89/92/573778992.db2.gz MWQJDSHJKHLDGL-UHFFFAOYSA-N 0 0 199.181 0.987 10 0 ACAERN Cc1ccc(N)cc1[C@@H]([NH3+])C(=O)[O-] 76135422 573781000 /nfs/dbraw/zinc/78/10/00/573781000.db2.gz IBOOFYBPYFGQED-MRVPVSSYSA-N 0 0 180.207 0.662 10 0 ACAERN CC[C@H](O)C(=O)NCCOC(C)C 308436707 573781019 /nfs/dbraw/zinc/78/10/19/573781019.db2.gz WYFLVNMCHDAOHY-QMMMGPOBSA-N 0 0 189.255 0.299 10 0 ACAERN Nc1ccccc1N1CCC(=O)N1 108369041 573781020 /nfs/dbraw/zinc/78/10/20/573781020.db2.gz FFMOSBPKGHIHLP-UHFFFAOYSA-N 0 0 177.207 0.510 10 0 ACAERN OCCn1c2c([nH]c1=S)CCCN2 76131788 573781025 /nfs/dbraw/zinc/78/10/25/573781025.db2.gz TXJMYOCOTBYCIK-UHFFFAOYSA-N 0 0 199.279 0.896 10 0 ACAERN OCCNc1nc2ccc(F)cn2n1 87101839 573781033 /nfs/dbraw/zinc/78/10/33/573781033.db2.gz NEAPDFMLAUYSPC-UHFFFAOYSA-N 0 0 196.185 0.273 10 0 ACAERN CCCN(N)C1CC1 87100493 573781042 /nfs/dbraw/zinc/78/10/42/573781042.db2.gz ICZGNVXAOGHBCS-UHFFFAOYSA-N 0 0 114.192 0.735 10 0 ACAERN C[C@H]1C[C@@H](NO)CO1 401901211 573781043 /nfs/dbraw/zinc/78/10/43/573781043.db2.gz OQHDEKLOYIURJW-CRCLSJGQSA-N 0 0 117.148 0.143 10 0 ACAERN C[C@@H]1CC[C@@H](C)N(N)C1 87100935 573781067 /nfs/dbraw/zinc/78/10/67/573781067.db2.gz JXCRXLXRZJWWAJ-RNFRBKRXSA-N 0 0 128.219 0.981 10 0 ACAERN c1cc(CNc2nnns2)ccn1 258939648 573781080 /nfs/dbraw/zinc/78/10/80/573781080.db2.gz KNEJTAKCKOKWOT-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN CCOC(=O)CNCC1(O)CCC1 131184845 573781128 /nfs/dbraw/zinc/78/11/28/573781128.db2.gz DDIRVLQJQGKZSG-UHFFFAOYSA-N 0 0 187.239 0.054 10 0 ACAERN CN(N)CC1CCC1 87100600 573781136 /nfs/dbraw/zinc/78/11/36/573781136.db2.gz HNGZWSJOHHIIIE-UHFFFAOYSA-N 0 0 114.192 0.592 10 0 ACAERN CC(=O)N[C@@H]1CCC[C@H](CO)C1 108367968 573781137 /nfs/dbraw/zinc/78/11/37/573781137.db2.gz ZJURKECLGIZENB-DTWKUNHWSA-N 0 0 171.240 0.674 10 0 ACAERN [NH3+]CCn1[n-]c(C2CC2)c(F)c1=O 108370350 573781148 /nfs/dbraw/zinc/78/11/48/573781148.db2.gz QMPLGQJSCCMQOQ-UHFFFAOYSA-N 0 0 185.202 0.564 10 0 ACAERN CC[C@@H](C)N(N)CCOC 87100837 573781174 /nfs/dbraw/zinc/78/11/74/573781174.db2.gz CVBQCAXDLHBWQS-SSDOTTSWSA-N 0 0 146.234 0.607 10 0 ACAERN O=C1NC[C@H](c2ccco2)N1CCO 258937801 573781177 /nfs/dbraw/zinc/78/11/77/573781177.db2.gz XYFWMSZASTVDAN-SSDOTTSWSA-N 0 0 196.206 0.338 10 0 ACAERN c1cc2n3c4nc(c-2n1)CN43 100230095 573781215 /nfs/dbraw/zinc/78/12/15/573781215.db2.gz VSJRCRNZCHIJKX-UHFFFAOYSA-N 0 0 144.137 0.480 10 0 ACAERN C[C@H]1CN(N)C[C@@H]1C 87100579 573781222 /nfs/dbraw/zinc/78/12/22/573781222.db2.gz LXCSJZBJNNSJLE-WDSKDSINSA-N 0 0 114.192 0.448 10 0 ACAERN O=c1nc(CC[NH+]2CCCC2)[n-]o1 258117582 573781245 /nfs/dbraw/zinc/78/12/45/573781245.db2.gz TUUTZLOUQVPQRZ-UHFFFAOYSA-N 0 0 183.211 0.414 10 0 ACAERN C[C@]1(C2CC2)CC(=O)N(CCCO)O1 257876896 573781256 /nfs/dbraw/zinc/78/12/56/573781256.db2.gz RILFQZNPJQCCDP-SNVBAGLBSA-N 0 0 199.250 0.701 10 0 ACAERN C[C@@H]1CN(N)C[C@H]1C 87100581 573781276 /nfs/dbraw/zinc/78/12/76/573781276.db2.gz LXCSJZBJNNSJLE-PHDIDXHHSA-N 0 0 114.192 0.448 10 0 ACAERN COCC[C@@H](O)COc1cccnc1 258129887 573781318 /nfs/dbraw/zinc/78/13/18/573781318.db2.gz LTUFMNCXZWBFCH-SECBINFHSA-N 0 0 197.234 0.858 10 0 ACAERN CCC(CC)N(N)CCO 87100830 573781396 /nfs/dbraw/zinc/78/13/96/573781396.db2.gz QKMWQXSKUHJHMR-UHFFFAOYSA-N 0 0 146.234 0.343 10 0 ACAERN CC(=O)O[C@@H]1C=C[C@H](O)C[C@@H]1C 238502604 573781403 /nfs/dbraw/zinc/78/14/03/573781403.db2.gz RQXFMYOPFKYBIY-CNUIFLNQSA-N 0 0 170.208 0.875 10 0 ACAERN Cc1ncncc1CCNC=O 238503561 573781411 /nfs/dbraw/zinc/78/14/11/573781411.db2.gz BWSNHKGANJUWCG-UHFFFAOYSA-N 0 0 165.196 0.074 10 0 ACAERN ONCc1cccc(-n2cncn2)c1 258118783 573781421 /nfs/dbraw/zinc/78/14/21/573781421.db2.gz QLIXWBLJNNQTAV-UHFFFAOYSA-N 0 0 190.206 0.746 10 0 ACAERN CCN1CC(NCc2nccs2)C1 393651229 573781441 /nfs/dbraw/zinc/78/14/41/573781441.db2.gz DBIDLGCMUHQBKB-UHFFFAOYSA-N 0 0 197.307 0.937 10 0 ACAERN NN1CCN(CC(F)(F)F)CC1 87100695 573781444 /nfs/dbraw/zinc/78/14/44/573781444.db2.gz VDEYPLWBCCBZAB-UHFFFAOYSA-N 0 0 183.177 0.040 10 0 ACAERN CCCCCN(C)N 87100502 573781449 /nfs/dbraw/zinc/78/14/49/573781449.db2.gz ODGQBTNDOGTTEM-UHFFFAOYSA-N 0 0 116.208 0.982 10 0 ACAERN O=C([O-])[C@H]1CCN2CCCC[C@@H]2C[NH2+]1 257876175 573781454 /nfs/dbraw/zinc/78/14/54/573781454.db2.gz RHMGRSNCRAZIQJ-RKDXNWHRSA-N 0 0 198.266 0.287 10 0 ACAERN CCCN(N)C(C)C 87100482 573781461 /nfs/dbraw/zinc/78/14/61/573781461.db2.gz OOWYORTTYGWECX-UHFFFAOYSA-N 0 0 116.208 0.981 10 0 ACAERN CC(=O)NC[C@H]1CC(C(C)C)=NO1 238112278 573781478 /nfs/dbraw/zinc/78/14/78/573781478.db2.gz ZOUGSDVVBSKDLO-MRVPVSSYSA-N 0 0 184.239 0.923 10 0 ACAERN CC[C@H]1CO[C@H](C)CN1N 87100513 573781480 /nfs/dbraw/zinc/78/14/80/573781480.db2.gz AGAYKMRVEPIVDH-RQJHMYQMSA-N 0 0 144.218 0.359 10 0 ACAERN CCO[C@H]1CCCN(N)C1 87100886 573781492 /nfs/dbraw/zinc/78/14/92/573781492.db2.gz NVGJAQOLGGCGJF-ZETCQYMHSA-N 0 0 144.218 0.361 10 0 ACAERN CC(=O)[C@]1(C)NC(=O)C2(CCCC2)O1 238111004 573781524 /nfs/dbraw/zinc/78/15/24/573781524.db2.gz LFOBVBXMOMUQOF-SECBINFHSA-N 0 0 197.234 0.751 10 0 ACAERN CC(=O)CN1C(=O)C[C@H](C(C)C)N1C 257875958 573781533 /nfs/dbraw/zinc/78/15/33/573781533.db2.gz RDMDCFRYEMCHOC-SECBINFHSA-N 0 0 198.266 0.679 10 0 ACAERN c1nn2cnnc2c2c1CCCN2 238111980 573781552 /nfs/dbraw/zinc/78/15/52/573781552.db2.gz LPHVMPXYBQASTE-UHFFFAOYSA-N 0 0 175.195 0.482 10 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257877570 573783274 /nfs/dbraw/zinc/78/32/74/573783274.db2.gz GPZMZDSWQPFHTH-UHFFFAOYSA-N 0 0 193.202 0.920 10 0 ACAERN COc1n[nH]c(C2CC2)n1 87117100 573783304 /nfs/dbraw/zinc/78/33/04/573783304.db2.gz YFBUHCWMDHZNLX-UHFFFAOYSA-N 0 0 139.158 0.691 10 0 ACAERN C[C@@]1(c2ccccn2)O[C@H]1C(N)=O 238504309 573783346 /nfs/dbraw/zinc/78/33/46/573783346.db2.gz BQYPRYJDDWZGRF-CBAPKCEASA-N 0 0 178.191 0.181 10 0 ACAERN CC(C)(CO)C1OCC=CCO1 238111467 573783348 /nfs/dbraw/zinc/78/33/48/573783348.db2.gz YZBUDRBRLRTILY-UHFFFAOYSA-N 0 0 172.224 0.934 10 0 ACAERN Nc1ccccc1[C@H]1COCC(=O)N1 108372957 573783381 /nfs/dbraw/zinc/78/33/81/573783381.db2.gz TVAKHOKBEMEIET-SECBINFHSA-N 0 0 192.218 0.456 10 0 ACAERN C[C@]12CCC(=O)[C@@H]1C[C@@H]2CO 238503953 573783382 /nfs/dbraw/zinc/78/33/82/573783382.db2.gz LZIPAIVIYUUOIM-BKPPORCPSA-N 0 0 154.209 0.984 10 0 ACAERN Cc1ncccc1C(=O)NC(N)=O 87123776 573783387 /nfs/dbraw/zinc/78/33/87/573783387.db2.gz KXNXQMSTEHKXAO-UHFFFAOYSA-N 0 0 179.179 0.199 10 0 ACAERN 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/nfs/dbraw/zinc/78/69/62/573786962.db2.gz KNVZVLKHVWUPEC-UHFFFAOYSA-N 0 0 141.174 0.766 10 0 ACAERN C[C@@H]1C(=O)[C@H]2CC[C@@H]1O2 238517125 573786988 /nfs/dbraw/zinc/78/69/88/573786988.db2.gz DVPVXGGQBSOSQS-HCWXCVPCSA-N 0 0 126.155 0.753 10 0 ACAERN CC(C)(CO)N1CCC(=O)CC1 238114665 573786993 /nfs/dbraw/zinc/78/69/93/573786993.db2.gz MBGGPLGEYUHSBU-UHFFFAOYSA-N 0 0 171.240 0.422 10 0 ACAERN C[C@H](O)[C@@H](C)C(N)=S 87130836 573792099 /nfs/dbraw/zinc/79/20/99/573792099.db2.gz OBWFLKHRRZSMFM-DMTCNVIQSA-N 0 0 133.216 0.289 10 0 ACAERN CC(C)(C)OC(=O)CNC=S 238119545 573792140 /nfs/dbraw/zinc/79/21/40/573792140.db2.gz KMWBUYRIQPANEJ-UHFFFAOYSA-N 0 0 175.253 0.875 10 0 ACAERN C[C@H](C(N)=S)[C@@H](C)O 87130831 573792153 /nfs/dbraw/zinc/79/21/53/573792153.db2.gz OBWFLKHRRZSMFM-IUYQGCFVSA-N 0 0 133.216 0.289 10 0 ACAERN CCCCCOC(=O)[C@H](N)CCO 40954416 573792174 /nfs/dbraw/zinc/79/21/74/573792174.db2.gz JAIXKOXZIXVCIF-MRVPVSSYSA-N 0 0 189.255 0.430 10 0 ACAERN C[C@H](O)[C@@H](C)Nn1cccc1 87130701 573792202 /nfs/dbraw/zinc/79/22/02/573792202.db2.gz WDXOIOLIMSUWQM-SFYZADRCSA-N 0 0 154.213 0.801 10 0 ACAERN CON[C@H]1CC[C@@H](C)OC1 401907807 573792221 /nfs/dbraw/zinc/79/22/21/573792221.db2.gz ICTMXWPXUXUCEL-RQJHMYQMSA-N 0 0 145.202 0.705 10 0 ACAERN CC(C)(C(N)=O)[C@@H]1CC[C@@H](C(N)=O)C1 238103267 573792223 /nfs/dbraw/zinc/79/22/23/573792223.db2.gz VUMLIPOYCDTGCM-RNFRBKRXSA-N 0 0 198.266 0.400 10 0 ACAERN CC(C)(C)C(=O)N1C[C@@H]2C(=O)C[C@H]21 100294628 573792234 /nfs/dbraw/zinc/79/22/34/573792234.db2.gz LZVXDVJWWRKGJL-NKWVEPMBSA-N 0 0 181.235 0.832 10 0 ACAERN COC(=O)CCCc1nnc[nH]1 259569430 573792237 /nfs/dbraw/zinc/79/22/37/573792237.db2.gz WBNHHIAGLLFZBK-UHFFFAOYSA-N 0 0 169.184 0.300 10 0 ACAERN C[C@H](O)[C@@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] 87131796 573792272 /nfs/dbraw/zinc/79/22/72/573792272.db2.gz MRKDYJGQTYJOKF-GJMOJQLCSA-N 0 0 187.239 0.305 10 0 ACAERN CC(=O)Nc1nc(O)cc(=O)s1 238102741 573792303 /nfs/dbraw/zinc/79/23/03/573792303.db2.gz QHGSMHZCANSOIG-UHFFFAOYSA-N 0 0 186.192 0.167 10 0 ACAERN CC(C)N1CC([NH2+]C/C=C/C(=O)[O-])C1 393590256 573792331 /nfs/dbraw/zinc/79/23/31/573792331.db2.gz HZDIPKLPOZBPQQ-ONEGZZNKSA-N 0 0 198.266 0.309 10 0 ACAERN CC[C@@H](O)C(=O)NCCCCOC 308433969 573792339 /nfs/dbraw/zinc/79/23/39/573792339.db2.gz VBPQGLOZVAGGDM-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN C[C@H](Nn1cccc1)[C@@H](C)O 87130695 573792380 /nfs/dbraw/zinc/79/23/80/573792380.db2.gz WDXOIOLIMSUWQM-JGVFFNPUSA-N 0 0 154.213 0.801 10 0 ACAERN CO[C@@H]1C[C@@H]1C(=O)c1cnn(C)c1 689990546 573792383 /nfs/dbraw/zinc/79/23/83/573792383.db2.gz OITWACPUPFLUMB-JGVFFNPUSA-N 0 0 180.207 0.638 10 0 ACAERN Cc1ncc2c(n1)N[C@H](O)C(=O)N2 238520987 573792416 /nfs/dbraw/zinc/79/24/16/573792416.db2.gz UCYNVWSOUDEJEB-SSDOTTSWSA-N 0 0 180.167 0.117 10 0 ACAERN CC(=O)CC[C@@H]1CCO[C@@H]1O 238102713 573792419 /nfs/dbraw/zinc/79/24/19/573792419.db2.gz ABAAYAMEHLYFCA-SFYZADRCSA-N 0 0 158.197 0.711 10 0 ACAERN CCCCCCOC(=O)[C@@H](N)CO 40952831 573792426 /nfs/dbraw/zinc/79/24/26/573792426.db2.gz 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/nfs/dbraw/zinc/79/25/69/573792569.db2.gz RLUUGRUIJIFPPY-UHFFFAOYSA-N 0 0 193.206 0.490 10 0 ACAERN CCCCCOC(=O)[C@@H](N)[C@@H](C)O 40954220 573792618 /nfs/dbraw/zinc/79/26/18/573792618.db2.gz ZCCXTLMKNIADIP-SFYZADRCSA-N 0 0 189.255 0.428 10 0 ACAERN CCOC(=O)C[C@H]1C[C@H]1O 259569029 573792637 /nfs/dbraw/zinc/79/26/37/573792637.db2.gz JBIFRINCRMUJGM-PHDIDXHHSA-N 0 0 144.170 0.320 10 0 ACAERN CCON[C@@H](C)[C@@H](C)O 87130327 573792661 /nfs/dbraw/zinc/79/26/61/573792661.db2.gz QGUWQKCGHNOMRX-NTSWFWBYSA-N 0 0 133.191 0.297 10 0 ACAERN C[C@H](CCc1ccncc1)NN 127215390 573792682 /nfs/dbraw/zinc/79/26/82/573792682.db2.gz NLYDJHIKUZTROC-MRVPVSSYSA-N 0 0 165.240 0.866 10 0 ACAERN Cc1ccccc1N[C@H](C[NH3+])C(=O)[O-] 84180630 573792688 /nfs/dbraw/zinc/79/26/88/573792688.db2.gz LCASERQKXUJTPD-SECBINFHSA-N 0 0 194.234 0.819 10 0 ACAERN CN1NC(=O)Nc2c(Cl)ncnc21 238520298 573792694 /nfs/dbraw/zinc/79/26/94/573792694.db2.gz ZKINTWFWWOEZKR-UHFFFAOYSA-N 0 0 199.601 0.616 10 0 ACAERN CC(=O)CC[C@@H]1OCCC[C@@H]1O 238103161 573792697 /nfs/dbraw/zinc/79/26/97/573792697.db2.gz CASFIHXRRUIZBA-IUCAKERBSA-N 0 0 172.224 0.896 10 0 ACAERN C[C@H](Nc1ccn(C)n1)[C@@H](C)O 87130807 573792714 /nfs/dbraw/zinc/79/27/14/573792714.db2.gz XHECMZJTWVOJAF-NKWVEPMBSA-N 0 0 169.228 0.601 10 0 ACAERN Cc1coc([C@H]2CN(C)CCN2)n1 76188175 573792737 /nfs/dbraw/zinc/79/27/37/573792737.db2.gz YPWLRMLJIUEFTR-MRVPVSSYSA-N 0 0 181.239 0.559 10 0 ACAERN CC(C)C1(C(C)C)O[C@@H](O)NC1=O 238102388 573792764 /nfs/dbraw/zinc/79/27/64/573792764.db2.gz BEJGLISRNIRFPW-MRVPVSSYSA-N 0 0 187.239 0.460 10 0 ACAERN Cc1ncc2c(n1)CC[C@H](CO)C2 238520884 573792769 /nfs/dbraw/zinc/79/27/69/573792769.db2.gz JHCJYTDJSRZHFD-QMMMGPOBSA-N 0 0 178.235 0.882 10 0 ACAERN CC(C)CC(=O)C(=N)NO 238119457 573792795 /nfs/dbraw/zinc/79/27/95/573792795.db2.gz FNGNITNKEMLRCP-UHFFFAOYSA-N 0 0 144.174 0.558 10 0 ACAERN CC(=O)CC[C@@]1(O)CCCCNC1=O 238104270 573792804 /nfs/dbraw/zinc/79/28/04/573792804.db2.gz HVBGNVGLMLTEEN-JTQLQIEISA-N 0 0 199.250 0.387 10 0 ACAERN COc1cccc(OC(=O)CO)c1 308441494 573792812 /nfs/dbraw/zinc/79/28/12/573792812.db2.gz ZAUDPFMXVCWUOQ-UHFFFAOYSA-N 0 0 182.175 0.593 10 0 ACAERN CC(=O)NCc1ncc(Cl)cn1 238102463 573792834 /nfs/dbraw/zinc/79/28/34/573792834.db2.gz CBJICKROGJOYOZ-UHFFFAOYSA-N 0 0 185.614 0.766 10 0 ACAERN CCON[C@@H](C)[C@H](C)O 87130331 573792838 /nfs/dbraw/zinc/79/28/38/573792838.db2.gz QGUWQKCGHNOMRX-WDSKDSINSA-N 0 0 133.191 0.297 10 0 ACAERN C[C@]12CCOC(=O)C1=C(O)C2 238520521 573792881 /nfs/dbraw/zinc/79/28/81/573792881.db2.gz VFCGEYIVGNEZBH-POYBYMJQSA-N 0 0 154.165 0.529 10 0 ACAERN C[C@@H](O)[C@@H](C)N1CCC(=O)CC1 87130971 573792889 /nfs/dbraw/zinc/79/28/89/573792889.db2.gz CPTQSDFNWFSXNO-HTQZYQBOSA-N 0 0 171.240 0.421 10 0 ACAERN COc1ccc(C2(NN)COC2)cc1 258514872 573792908 /nfs/dbraw/zinc/79/29/08/573792908.db2.gz GMBRKLMEOGLFOM-UHFFFAOYSA-N 0 0 194.234 0.384 10 0 ACAERN O=S1(=O)C=NC=C1Br 258430735 573792927 /nfs/dbraw/zinc/79/29/27/573792927.db2.gz DLUKSXWNLAOLEB-UHFFFAOYSA-N 0 0 196.025 0.637 10 0 ACAERN c1nc2cc[nH]cc-2n1 100304346 573792965 /nfs/dbraw/zinc/79/29/65/573792965.db2.gz DKMFCUPVMZECFY-UHFFFAOYSA-N 0 0 119.127 0.910 10 0 ACAERN O=C([O-])c1oncc1[C@@H]1CCC[NH2+]C1 257878417 573792966 /nfs/dbraw/zinc/79/29/66/573792966.db2.gz VAQQEPCTNNZHLF-ZCFIWIBFSA-N 0 0 196.206 0.840 10 0 ACAERN Cc1c[nH]nc1CNCc1nnco1 308730962 573792968 /nfs/dbraw/zinc/79/29/68/573792968.db2.gz JLMNAFHDXCUBED-UHFFFAOYSA-N 0 0 193.210 0.391 10 0 ACAERN Cc1ccc(N)cc1C[C@H]([NH3+])C(=O)[O-] 76160856 573792088 /nfs/dbraw/zinc/79/20/88/573792088.db2.gz XIQZLXAKQBWHGM-VIFPVBQESA-N 0 0 194.234 0.532 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])[C@H]1C=CCC1 238520125 573793372 /nfs/dbraw/zinc/79/33/72/573793372.db2.gz BUDXJLITDQPLKE-XPUUQOCRSA-N 0 0 155.197 0.755 10 0 ACAERN CC(=O)NN1C(=O)NC(C)(C)C=C1C 238103419 573794115 /nfs/dbraw/zinc/79/41/15/573794115.db2.gz ORNYGCJNIJIFAC-UHFFFAOYSA-N 0 0 197.238 0.745 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])[C@@H]1C=CCC1 238520306 573794117 /nfs/dbraw/zinc/79/41/17/573794117.db2.gz BUDXJLITDQPLKE-SVRRBLITSA-N 0 0 155.197 0.755 10 0 ACAERN Cc1ncc2c(c1O)[C@@H](O)O[C@@H]2O 238521115 573793395 /nfs/dbraw/zinc/79/33/95/573793395.db2.gz HMARCGRMJMSIGK-YUMQZZPRSA-N 0 0 183.163 0.108 10 0 ACAERN CN1C(=O)NC[C@@H]1c1ccc[nH]1 259188078 573793396 /nfs/dbraw/zinc/79/33/96/573793396.db2.gz XRKOVDJYCIQRAJ-SSDOTTSWSA-N 0 0 165.196 0.711 10 0 ACAERN CC(=O)C[C@H](C)[C@H](C)O 87131703 573793406 /nfs/dbraw/zinc/79/34/06/573793406.db2.gz JXXNGUYHZPNXHL-FSPLSTOPSA-N 0 0 130.187 0.982 10 0 ACAERN CC(=O)CC[C@@H]1O[C@@]1(C)CO 238103231 573793407 /nfs/dbraw/zinc/79/34/07/573793407.db2.gz SNGXHRBEBWKWJW-YUMQZZPRSA-N 0 0 158.197 0.505 10 0 ACAERN C[C@H](O)[C@H](C)Nc1ccn(C)n1 87130811 573793433 /nfs/dbraw/zinc/79/34/33/573793433.db2.gz XHECMZJTWVOJAF-BQBZGAKWSA-N 0 0 169.228 0.601 10 0 ACAERN C=C1C=Cc2c([nH]c(=O)[nH]c2=O)N1C 238520707 573793490 /nfs/dbraw/zinc/79/34/90/573793490.db2.gz APDRWRTZOWJJFU-UHFFFAOYSA-N 0 0 191.190 0.040 10 0 ACAERN CNC(=O)NCc1cccc(N)c1 125120709 573793510 /nfs/dbraw/zinc/79/35/10/573793510.db2.gz VPZLQLCTCRXHGC-UHFFFAOYSA-N 0 0 179.223 0.698 10 0 ACAERN CC(=O)Nc1ncnc2nccnc12 238104340 573793520 /nfs/dbraw/zinc/79/35/20/573793520.db2.gz JQIAQQPCXOVULG-UHFFFAOYSA-N 0 0 189.178 0.378 10 0 ACAERN CN1CCN[C@@H](c2cccnc2F)C1 76187789 573793523 /nfs/dbraw/zinc/79/35/23/573793523.db2.gz VYSCTKKBNKKPOW-SECBINFHSA-N 0 0 195.241 0.797 10 0 ACAERN CC(C)C1(C(C)C)O[C@H](O)NC1=O 238102468 573793528 /nfs/dbraw/zinc/79/35/28/573793528.db2.gz BEJGLISRNIRFPW-QMMMGPOBSA-N 0 0 187.239 0.460 10 0 ACAERN CC(C)N1CC([NH2+]C/C=C\C(=O)[O-])C1 393590253 573793600 /nfs/dbraw/zinc/79/36/00/573793600.db2.gz HZDIPKLPOZBPQQ-ARJAWSKDSA-N 0 0 198.266 0.309 10 0 ACAERN COc1nccnc1NCC[C@H](C)O 308725261 573793625 /nfs/dbraw/zinc/79/36/25/573793625.db2.gz GCGQCBGMRBOBCK-ZETCQYMHSA-N 0 0 197.238 0.668 10 0 ACAERN CCCCCOC(=O)CNC 40954264 573793628 /nfs/dbraw/zinc/79/36/28/573793628.db2.gz YHJPSWZQJNOIJA-UHFFFAOYSA-N 0 0 159.229 0.939 10 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/nfs/dbraw/zinc/79/38/66/573793866.db2.gz IPDGJWNUDLZTNQ-YRNVUSSQSA-N 0 0 195.251 0.301 10 0 ACAERN CC(C)c1nc(=O)n(C)cc1C(N)=O 258948873 573793891 /nfs/dbraw/zinc/79/38/91/573793891.db2.gz ATMDUXOBRVJISG-UHFFFAOYSA-N 0 0 195.222 0.003 10 0 ACAERN Cc1ccc(N[C@H](C[NH3+])C(=O)[O-])cc1 84180595 573793924 /nfs/dbraw/zinc/79/39/24/573793924.db2.gz UQZPYGXSAOVCRR-SECBINFHSA-N 0 0 194.234 0.819 10 0 ACAERN Cc1nnc(NN=O)s1 238521536 573793928 /nfs/dbraw/zinc/79/39/28/573793928.db2.gz DLHPHKRSIJSZMS-UHFFFAOYSA-N 0 0 144.159 0.940 10 0 ACAERN Cn1ccnc1SCO 238520337 573793966 /nfs/dbraw/zinc/79/39/66/573793966.db2.gz FKUNRZJSOICDTC-UHFFFAOYSA-N 0 0 144.199 0.462 10 0 ACAERN CCCCOCCOC(=O)CNC 40950909 573793972 /nfs/dbraw/zinc/79/39/72/573793972.db2.gz JBCSCCJQFVDEPO-UHFFFAOYSA-N 0 0 189.255 0.566 10 0 ACAERN C[C@@H]1OCC[C@@]1(C)[NH2+]C/C=C\C(=O)[O-] 308440836 573793978 /nfs/dbraw/zinc/79/39/78/573793978.db2.gz XPDJUQTYVVCKHP-GVGBKSHOSA-N 0 0 199.250 0.784 10 0 ACAERN C[C@]12CCOC(=O)[C@@H]1CC2=O 238520539 573793979 /nfs/dbraw/zinc/79/39/79/573793979.db2.gz OVRKWTFSEVJCEV-XNCJUZBTSA-N 0 0 154.165 0.529 10 0 ACAERN CN1CCN[C@@H](c2ncccc2F)C1 76187787 573794011 /nfs/dbraw/zinc/79/40/11/573794011.db2.gz YYEBJBGYMRQQBH-SECBINFHSA-N 0 0 195.241 0.797 10 0 ACAERN Cc1ncc2c(n1)CC[C@@H](CO)C2 238520925 573794021 /nfs/dbraw/zinc/79/40/21/573794021.db2.gz JHCJYTDJSRZHFD-MRVPVSSYSA-N 0 0 178.235 0.882 10 0 ACAERN C[C@]12CCO[C@H]1[C@H](O)C2 238521107 573794028 /nfs/dbraw/zinc/79/40/28/573794028.db2.gz VDYLNNFQTDYJGK-DSYKOEDSSA-N 0 0 128.171 0.546 10 0 ACAERN [NH3+]C[C@@H](Nc1ccccc1F)C(=O)[O-] 84180579 573794037 /nfs/dbraw/zinc/79/40/37/573794037.db2.gz OULQTDAHRPLERQ-MRVPVSSYSA-N 0 0 198.197 0.650 10 0 ACAERN CC(C)=C[C@@H]1OC(=O)/C(=C/CO)[C@H]1O 214975981 573798859 /nfs/dbraw/zinc/79/88/59/573798859.db2.gz WCBZDDLHCVJMJH-GPEYXKODSA-N 0 0 198.218 0.158 10 0 ACAERN CC(C)(O)c1ccc([C@@H](O)CO)cc1 258130969 573798882 /nfs/dbraw/zinc/79/88/82/573798882.db2.gz RKXNYWFCSUABRC-JTQLQIEISA-N 0 0 196.246 0.940 10 0 ACAERN CC(C)CC(=O)[C@H]1CNC(=O)C1 238125356 573798908 /nfs/dbraw/zinc/79/89/08/573798908.db2.gz YZSHCJRKDSMMTC-SSDOTTSWSA-N 0 0 169.224 0.738 10 0 ACAERN CC(=O)Cc1ccccc1[C@@H](O)CO 258128625 573798930 /nfs/dbraw/zinc/79/89/30/573798930.db2.gz RFJOTCFEYBZSDA-NSHDSACASA-N 0 0 194.230 0.844 10 0 ACAERN C[C@@H]1C(=O)N[C@]2(C)C=C[C@@H]12 238514839 573798948 /nfs/dbraw/zinc/79/89/48/573798948.db2.gz KDJJDSGNYDQJGT-VMHSAVOQSA-N 0 0 137.182 0.697 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](c2cccc(O)c2)[NH2+]1 257878421 573798952 /nfs/dbraw/zinc/79/89/52/573798952.db2.gz VAVJQNDPTZSRHN-BDAKNGLRSA-N 0 0 193.202 0.880 10 0 ACAERN CS[C@H]1C[C@@H]1CO 78643952 573798961 /nfs/dbraw/zinc/79/89/61/573798961.db2.gz IHRWGYPTCLGPEK-UHNVWZDZSA-N 0 0 118.201 0.730 10 0 ACAERN O=C([O-])c1cc(C[C@@H]2CC[NH2+]C2)on1 259191589 573799025 /nfs/dbraw/zinc/79/90/25/573799025.db2.gz KFQAXFJKDSUODO-LURJTMIESA-N 0 0 196.206 0.525 10 0 ACAERN Nc1cc(C(=O)CC[NH3+])ccc1O 259569593 573799028 /nfs/dbraw/zinc/79/90/28/573799028.db2.gz WHIOUFFZLJHARP-UHFFFAOYSA-N 0 0 180.207 0.506 10 0 ACAERN Cc1nc(S[C@@H](C)[C@H](C)O)n[nH]1 87139976 573799037 /nfs/dbraw/zinc/79/90/37/573799037.db2.gz VEJRMLHYNBIANQ-WHFBIAKZSA-N 0 0 187.268 0.975 10 0 ACAERN CC(=O)c1c[nH]c(=O)cc1C 238125671 573799039 /nfs/dbraw/zinc/79/90/39/573799039.db2.gz AKJFMOGUQNAUOJ-UHFFFAOYSA-N 0 0 151.165 0.886 10 0 ACAERN CCn1c(C(=O)[O-])cnc1CN(C)C 257878656 573799068 /nfs/dbraw/zinc/79/90/68/573799068.db2.gz JPPDNJIKHVTMRY-UHFFFAOYSA-N 0 0 197.238 0.663 10 0 ACAERN Nc1nc(Cl)c2c(n1)C[NH2+]CC2 84227101 573799071 /nfs/dbraw/zinc/79/90/71/573799071.db2.gz SACIZPIFXFNPMN-UHFFFAOYSA-N 0 0 184.630 0.358 10 0 ACAERN CNC(=O)[C@H](N)c1ccc(C)o1 258952336 573799100 /nfs/dbraw/zinc/79/91/00/573799100.db2.gz BDYSPQQYZYKJJL-SSDOTTSWSA-N 0 0 168.196 0.334 10 0 ACAERN C[C@H](CO)[C@@H](O)[C@@H](O)c1ccccc1 308438895 573799101 /nfs/dbraw/zinc/79/91/01/573799101.db2.gz AXZKQQMGSHGLHM-IEBDPFPHSA-N 0 0 196.246 0.709 10 0 ACAERN CC(=O)O[C@H]1CCC[C@@H]2CC(=O)N[C@H]12 238105391 573799106 /nfs/dbraw/zinc/79/91/06/573799106.db2.gz RHTYBNCVCJWTTD-WEDXCCLWSA-N 0 0 197.234 0.607 10 0 ACAERN OCCc1coc([C@@H]2CCOC2)n1 258131286 573799107 /nfs/dbraw/zinc/79/91/07/573799107.db2.gz PGVLTKWCDNQGSK-SSDOTTSWSA-N 0 0 183.207 0.713 10 0 ACAERN Cn1cccc1-c1nc(CO)c[nH]1 238514901 573799148 /nfs/dbraw/zinc/79/91/48/573799148.db2.gz NYWUFRVROGUUIQ-UHFFFAOYSA-N 0 0 177.207 0.908 10 0 ACAERN CC(=O)c1c(O)ccn(C)c1=O 238125333 573799155 /nfs/dbraw/zinc/79/91/55/573799155.db2.gz MIHYYDRKOZYYIP-UHFFFAOYSA-N 0 0 167.164 0.294 10 0 ACAERN COc1nc(N)nc2c1COC2 84227261 573799161 /nfs/dbraw/zinc/79/91/61/573799161.db2.gz PFWJKJRCFGWXDI-UHFFFAOYSA-N 0 0 167.168 0.098 10 0 ACAERN CN[C@@](C)(c1cn(C)nn1)C(F)F 715012904 573799188 /nfs/dbraw/zinc/79/91/88/573799188.db2.gz XXHMINGXQLEPSG-ZETCQYMHSA-N 0 0 190.197 0.515 10 0 ACAERN CC(C)(C)CNC(=O)CCO 258954092 573799195 /nfs/dbraw/zinc/79/91/95/573799195.db2.gz XDEZXTGVPFBTBO-UHFFFAOYSA-N 0 0 159.229 0.531 10 0 ACAERN Cn1nc(C2CC2)c2c(N)ncnc21 257878455 573799197 /nfs/dbraw/zinc/79/91/97/573799197.db2.gz VBKXBGKPUGMAEI-UHFFFAOYSA-N 0 0 189.222 0.823 10 0 ACAERN Cc1cnc(C=O)c2c1OCO2 238514714 573799200 /nfs/dbraw/zinc/79/92/00/573799200.db2.gz LRSNSFGWPGIKNV-UHFFFAOYSA-N 0 0 165.148 0.931 10 0 ACAERN C/C=C(\C)C(=O)O[C@H](C)C(=O)NC 308438962 573799218 /nfs/dbraw/zinc/79/92/18/573799218.db2.gz XYKNRHYTESUYQE-WEWAHIQMSA-N 0 0 185.223 0.630 10 0 ACAERN CN(CCc1cc[nH]c1)C(=O)CCO 258951808 573799248 /nfs/dbraw/zinc/79/92/48/573799248.db2.gz XAIHNTWZKNVPJT-UHFFFAOYSA-N 0 0 196.250 0.398 10 0 ACAERN CCOC(=O)[C@@H](O)[C@@](C)(CC)CO 393563031 573799281 /nfs/dbraw/zinc/79/92/81/573799281.db2.gz IWZMWBFZBBBQED-APPZFPTMSA-N 0 0 190.239 0.319 10 0 ACAERN OCCc1ccc([C@@H](O)CO)cc1 258128736 573799323 /nfs/dbraw/zinc/79/93/23/573799323.db2.gz RHGMYOBVQIFYFD-JTQLQIEISA-N 0 0 182.219 0.247 10 0 ACAERN C[C@H]1C[C@@](C)(O)C1=O 238514472 573799339 /nfs/dbraw/zinc/79/93/39/573799339.db2.gz WFYFOKRKDAIVTH-UJURSFKZSA-N 0 0 114.144 0.346 10 0 ACAERN [NH3+][C@@H](CNc1cc[nH]c1)CC(=O)[O-] 258952319 573799395 /nfs/dbraw/zinc/79/93/95/573799395.db2.gz QVTHBSWMVHEAMB-ZCFIWIBFSA-N 0 0 183.211 0.229 10 0 ACAERN Cc1ccc(N)cc1[C@](C)([NH3+])C(=O)[O-] 238514563 573799411 /nfs/dbraw/zinc/79/94/11/573799411.db2.gz PUWOBISQTBZAQM-JTQLQIEISA-N 0 0 194.234 0.836 10 0 ACAERN CC(C)(CO)[C@H]1OCCC[C@H]1O 238124935 573799433 /nfs/dbraw/zinc/79/94/33/573799433.db2.gz MKNFHYGUPIQXJJ-SFYZADRCSA-N 0 0 174.240 0.545 10 0 ACAERN O=C([O-])[C@H]1C[C@H](c2cccc(O)c2)[NH2+]1 257878427 573799444 /nfs/dbraw/zinc/79/94/44/573799444.db2.gz VAVJQNDPTZSRHN-RKDXNWHRSA-N 0 0 193.202 0.880 10 0 ACAERN C[C@H]1OCC[C@@]1(C)Nc1nnc(N)o1 235649484 573799453 /nfs/dbraw/zinc/79/94/53/573799453.db2.gz QHAWQRQQERAYLA-SVGQVSJJSA-N 0 0 198.226 0.631 10 0 ACAERN CC(=O)c1c([O-])oc2cccc[n+]12 238125424 573799464 /nfs/dbraw/zinc/79/94/64/573799464.db2.gz LTECJNAMNWPWSA-UHFFFAOYSA-O 0 0 178.167 0.927 10 0 ACAERN Cn1nnc2cc(CCON)ccc21 258128605 573799508 /nfs/dbraw/zinc/79/95/08/573799508.db2.gz REWFRHHKQLNECF-UHFFFAOYSA-N 0 0 192.222 0.401 10 0 ACAERN CC(C)(C)Sc1c(N)c(=O)c1=O 100336809 573799514 /nfs/dbraw/zinc/79/95/14/573799514.db2.gz WTBZZWUQNAVSKG-UHFFFAOYSA-N 0 0 185.248 0.755 10 0 ACAERN CC(=O)Nc1nc2cncnc2[nH]1 238125822 573799524 /nfs/dbraw/zinc/79/95/24/573799524.db2.gz HZRBWYKTINFIQI-UHFFFAOYSA-N 0 0 177.167 0.311 10 0 ACAERN C[C@H]1C[C@@](C)(COC(N)=O)CO1 238514343 573799547 /nfs/dbraw/zinc/79/95/47/573799547.db2.gz OLBIOLLEEZJGCZ-POYBYMJQSA-N 0 0 173.212 0.897 10 0 ACAERN O=C([O-])[C@@]1([NH+]2CCC2)CCCOCC1 214980251 573799577 /nfs/dbraw/zinc/79/95/77/573799577.db2.gz MBBVNKCWYWTYBO-SNVBAGLBSA-N 0 0 199.250 0.716 10 0 ACAERN CC(C)(CO)Nc1cccnc1N 122700761 573799587 /nfs/dbraw/zinc/79/95/87/573799587.db2.gz HDMONZKIOVSGMC-UHFFFAOYSA-N 0 0 181.239 0.847 10 0 ACAERN CS[C@@H]1C[C@H]1CO 78643955 573799641 /nfs/dbraw/zinc/79/96/41/573799641.db2.gz IHRWGYPTCLGPEK-CRCLSJGQSA-N 0 0 118.201 0.730 10 0 ACAERN C[C@@H](CO)[C@@H](O)[C@@H](O)c1ccccc1 308438019 573799658 /nfs/dbraw/zinc/79/96/58/573799658.db2.gz AXZKQQMGSHGLHM-GDPRMGEGSA-N 0 0 196.246 0.709 10 0 ACAERN CC(C)CC[C@H]1C(=O)NC(=O)[C@@]1(C)O 238124793 573800447 /nfs/dbraw/zinc/80/04/47/573800447.db2.gz XETZKSHGMYZAGG-XVKPBYJWSA-N 0 0 199.250 0.446 10 0 ACAERN Cc1nc2sccn2c1[C@H](O)CO 238514049 573800450 /nfs/dbraw/zinc/80/04/50/573800450.db2.gz VYCVTYFJHUCMOO-ZCFIWIBFSA-N 0 0 198.247 0.730 10 0 ACAERN CC(=O)Nc1nnc2c(C)nccn12 238105079 573799696 /nfs/dbraw/zinc/79/96/96/573799696.db2.gz AYSFTHHRSBBATM-UHFFFAOYSA-N 0 0 191.194 0.391 10 0 ACAERN COC(=O)N1CCc2[nH]nc(N)c2C1 107237018 573799703 /nfs/dbraw/zinc/79/97/03/573799703.db2.gz FAQYKSJCHPZAJB-UHFFFAOYSA-N 0 0 196.210 0.116 10 0 ACAERN OCCc1ccc([C@H](O)CO)cc1 258128740 573799746 /nfs/dbraw/zinc/79/97/46/573799746.db2.gz RHGMYOBVQIFYFD-SNVBAGLBSA-N 0 0 182.219 0.247 10 0 ACAERN CCC[C@H](C)C[NH2+]Cc1n[nH]c(=O)[n-]1 308745911 573799766 /nfs/dbraw/zinc/79/97/66/573799766.db2.gz RFNFFTYNQWAPRE-ZETCQYMHSA-N 0 0 198.270 0.624 10 0 ACAERN COC(OC)[C@H](C[C@@H](C)O)OC 238350763 573799786 /nfs/dbraw/zinc/79/97/86/573799786.db2.gz WIGNULLGJAUPLW-RQJHMYQMSA-N 0 0 178.228 0.391 10 0 ACAERN CC(=O)CC[C@H]1OCCC[C@@H]1O 238105779 573799802 /nfs/dbraw/zinc/79/98/02/573799802.db2.gz CASFIHXRRUIZBA-DTWKUNHWSA-N 0 0 172.224 0.896 10 0 ACAERN Cn1ccc(C(=O)c2cc[nH]n2)n1 238514336 573799811 /nfs/dbraw/zinc/79/98/11/573799811.db2.gz ANSYOKQBUIZMOG-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN Cc1nn(C)c(N)c1-c1ncno1 238514993 573799834 /nfs/dbraw/zinc/79/98/34/573799834.db2.gz OMLHQDGNXYZYTP-UHFFFAOYSA-N 0 0 179.183 0.361 10 0 ACAERN OCc1ccc2c(c1O)OCCO2 258128862 573799881 /nfs/dbraw/zinc/79/98/81/573799881.db2.gz RJIHMRTULSQVQR-UHFFFAOYSA-N 0 0 182.175 0.656 10 0 ACAERN CCCc1nc2n(n1)CC[C@H](CO)C2 258515410 573799890 /nfs/dbraw/zinc/79/98/90/573799890.db2.gz RRRDXHRYZMVMDD-QMMMGPOBSA-N 0 0 195.266 0.785 10 0 ACAERN [NH3+]C[C@H]1CCSCC[C@H]1C(=O)[O-] 259188786 573799912 /nfs/dbraw/zinc/79/99/12/573799912.db2.gz INMWYJDIFOGKGU-RNFRBKRXSA-N 0 0 189.280 0.789 10 0 ACAERN COC(=O)C=CNC[C@H](C)CCO 234572981 573799918 /nfs/dbraw/zinc/79/99/18/573799918.db2.gz XQAKJWZWLHTQNV-RYEJSQLPSA-N 0 0 187.239 0.281 10 0 ACAERN Cn1ccnc1C[NH2+]C/C=C\C(=O)[O-] 308443368 573799920 /nfs/dbraw/zinc/79/99/20/573799920.db2.gz LQWSDDOMUUAXMA-IHWYPQMZSA-N 0 0 195.222 0.151 10 0 ACAERN COC(=O)[C@H](CC(C)C)NCCO 43434859 573799928 /nfs/dbraw/zinc/79/99/28/573799928.db2.gz NFCUDHARWWPULQ-QMMMGPOBSA-N 0 0 189.255 0.156 10 0 ACAERN CCCC1([C@H](O)c2nnnn2C)CC1 687948260 573799931 /nfs/dbraw/zinc/79/99/31/573799931.db2.gz MKYNSKBGBPMSOO-SSDOTTSWSA-N 0 0 196.254 0.824 10 0 ACAERN CCOC(=O)CC[C@H](C)CO 78643942 573799939 /nfs/dbraw/zinc/79/99/39/573799939.db2.gz PWYOAXZOULOEQY-ZETCQYMHSA-N 0 0 160.213 0.958 10 0 ACAERN O=C1OC[C@H]2[C@@H](O)C=CCCCN12 221900611 573799944 /nfs/dbraw/zinc/79/99/44/573799944.db2.gz ZOZQWRYTKCINPK-YUMQZZPRSA-N 0 0 183.207 0.518 10 0 ACAERN CC(=O)[C@]12CCCC(=O)[C@H]1O2 238105302 573799963 /nfs/dbraw/zinc/79/99/63/573799963.db2.gz BPVIVTOKGXVXHA-HTQZYQBOSA-N 0 0 154.165 0.466 10 0 ACAERN CC(=O)Nc1ncc2ncccc2n1 238126468 573799974 /nfs/dbraw/zinc/79/99/74/573799974.db2.gz UBZQPEQSSGSSSH-UHFFFAOYSA-N 0 0 188.190 0.983 10 0 ACAERN CC(=O)C[C@H](O)[C@@H]1CCOC1 238126531 573799981 /nfs/dbraw/zinc/79/99/81/573799981.db2.gz XMAAXWMDQJIFIM-SFYZADRCSA-N 0 0 158.197 0.363 10 0 ACAERN C[C@H](CO)[C@H](O)[C@@H](O)c1ccccc1 308438021 573800043 /nfs/dbraw/zinc/80/00/43/573800043.db2.gz AXZKQQMGSHGLHM-MIMYLULJSA-N 0 0 196.246 0.709 10 0 ACAERN CON(C[C@H](O)C(C)C)N=O 238351254 573800058 /nfs/dbraw/zinc/80/00/58/573800058.db2.gz ALDZWFUROMEZAZ-LURJTMIESA-N 0 0 162.189 0.548 10 0 ACAERN CN[C@@H](NN)c1ccccc1 259189383 573800086 /nfs/dbraw/zinc/80/00/86/573800086.db2.gz KGQYHCVLFJJHAS-QMMMGPOBSA-N 0 0 151.213 0.368 10 0 ACAERN C=CC(=O)NC[C@@H]1CCC[C@H]1O 84225588 573800099 /nfs/dbraw/zinc/80/00/99/573800099.db2.gz GTALRHRSULXOMD-JGVFFNPUSA-N 0 0 169.224 0.450 10 0 ACAERN C[C@@H]1C(=O)O[C@@H]2CCC(=O)C[C@@H]12 238515145 573800109 /nfs/dbraw/zinc/80/01/09/573800109.db2.gz NESNCZXVTREWIU-APQOSEDMSA-N 0 0 168.192 0.917 10 0 ACAERN Cc1nc(C[C@@H](C)O)n(C)n1 84286493 573800181 /nfs/dbraw/zinc/80/01/81/573800181.db2.gz NVFLWYLKCHADJH-RXMQYKEDSA-N 0 0 155.201 0.047 10 0 ACAERN COc1ccc(O)cc1CCON 258131209 573800197 /nfs/dbraw/zinc/80/01/97/573800197.db2.gz RMPMUGQPFYAOBQ-UHFFFAOYSA-N 0 0 183.207 0.834 10 0 ACAERN COC(=O)N1Cc2ncnc(N)c2C1 107234977 573800201 /nfs/dbraw/zinc/80/02/01/573800201.db2.gz PIFOZPRPKJFGOY-UHFFFAOYSA-N 0 0 194.194 0.141 10 0 ACAERN CC(=O)C(=O)N(C)Cc1ccc[nH]1 258950679 573800202 /nfs/dbraw/zinc/80/02/02/573800202.db2.gz NEDAHOQJBSNQIM-UHFFFAOYSA-N 0 0 180.207 0.562 10 0 ACAERN NOCc1c(O)ccc2c1OCCO2 258131143 573800230 /nfs/dbraw/zinc/80/02/30/573800230.db2.gz RMDGTLGUKNUJSI-UHFFFAOYSA-N 0 0 197.190 0.554 10 0 ACAERN C[C@H](O)CC1CCS(=O)(=O)CC1 84286760 573800233 /nfs/dbraw/zinc/80/02/33/573800233.db2.gz ZLEOPFNPUQVONT-ZETCQYMHSA-N 0 0 192.280 0.582 10 0 ACAERN CS[C@H]1C[C@H]1CO 78643958 573800261 /nfs/dbraw/zinc/80/02/61/573800261.db2.gz IHRWGYPTCLGPEK-WHFBIAKZSA-N 0 0 118.201 0.730 10 0 ACAERN O=C([O-])[C@H]([C@H]1CCCOC1)[NH+]1CCC1 214979917 573800273 /nfs/dbraw/zinc/80/02/73/573800273.db2.gz GIQLLZJMQVSIMZ-IUCAKERBSA-N 0 0 199.250 0.572 10 0 ACAERN C[C@@H]1C(=O)N[C@@]2(C)C=C[C@@H]12 238514977 573800278 /nfs/dbraw/zinc/80/02/78/573800278.db2.gz KDJJDSGNYDQJGT-HAFWLYHUSA-N 0 0 137.182 0.697 10 0 ACAERN COc1nc(N)c2c(n1)[C@H](C)N(C)C2 107235207 573800304 /nfs/dbraw/zinc/80/03/04/573800304.db2.gz GQVMFZSVTVYDSW-YFKPBYRVSA-N 0 0 194.238 0.574 10 0 ACAERN Cc1cc(CNCc2cocn2)[nH]n1 308746809 573800305 /nfs/dbraw/zinc/80/03/05/573800305.db2.gz RNARSWCDRFJTOO-UHFFFAOYSA-N 0 0 192.222 0.996 10 0 ACAERN CC(=O)Nc1nnc(SN)s1 238105037 573800318 /nfs/dbraw/zinc/80/03/18/573800318.db2.gz VXMBCJZBFGTYQU-UHFFFAOYSA-N 0 0 190.253 0.462 10 0 ACAERN C[C@H]1CCCn2nc(CCO)nc21 258426764 573800336 /nfs/dbraw/zinc/80/03/36/573800336.db2.gz OOWHCJICZRKEMH-ZETCQYMHSA-N 0 0 181.239 0.710 10 0 ACAERN CC(=O)O[C@H]1CC[C@@H]2CC(=O)N[C@H]12 238105456 573800352 /nfs/dbraw/zinc/80/03/52/573800352.db2.gz HYOIBEFJONLSIV-FJXKBIBVSA-N 0 0 183.207 0.217 10 0 ACAERN Cc1ccc(N)c(NC[C@@H](O)CO)c1 87150417 573800357 /nfs/dbraw/zinc/80/03/57/573800357.db2.gz DYGLILFHIUGOCA-MRVPVSSYSA-N 0 0 196.250 0.342 10 0 ACAERN C[C@@H]1CCCn2nc(CCO)nc21 258426761 573800364 /nfs/dbraw/zinc/80/03/64/573800364.db2.gz OOWHCJICZRKEMH-SSDOTTSWSA-N 0 0 181.239 0.710 10 0 ACAERN CON(C)C(=O)C1(OC)CCCC1 308443464 573800381 /nfs/dbraw/zinc/80/03/81/573800381.db2.gz AATKKNZAFBYAFT-UHFFFAOYSA-N 0 0 187.239 0.965 10 0 ACAERN CSCc1[nH+]cc(N)n1C 257878603 573800412 /nfs/dbraw/zinc/80/04/12/573800412.db2.gz JNVDGANQBMYGBV-UHFFFAOYSA-N 0 0 157.242 0.865 10 0 ACAERN C/C=C(/C)C(=O)O[C@@H](C)C(=O)NC 308438961 573800421 /nfs/dbraw/zinc/80/04/21/573800421.db2.gz XYKNRHYTESUYQE-RBSILHGTSA-N 0 0 185.223 0.630 10 0 ACAERN C[C@H]1OCC[C@@]1(C)Nc1nnnn1C 235649674 573800429 /nfs/dbraw/zinc/80/04/29/573800429.db2.gz KOQURBNWDAPZRI-HTRCEHHLSA-N 0 0 197.242 0.190 10 0 ACAERN Cc1ccc(N)c(N[C@H](C)C(N)=O)c1 87149703 573800435 /nfs/dbraw/zinc/80/04/35/573800435.db2.gz DQSNNOGHXZNHMU-SSDOTTSWSA-N 0 0 193.250 0.863 10 0 ACAERN CC(C)=C1NC(=O)C(C)(C)C(=O)O1 238125126 573800815 /nfs/dbraw/zinc/80/08/15/573800815.db2.gz DIYDCSSLDRFHSJ-UHFFFAOYSA-N 0 0 183.207 0.937 10 0 ACAERN Cc1ncc2c(c1O)[C@@H](O)O[C@H]2O 238521209 573800866 /nfs/dbraw/zinc/80/08/66/573800866.db2.gz HMARCGRMJMSIGK-SFYZADRCSA-N 0 0 183.163 0.108 10 0 ACAERN CC1(N2C[C@H](O)CC2=O)CCCC1 84234688 573800874 /nfs/dbraw/zinc/80/08/74/573800874.db2.gz BHMQIXZLJGLPJD-MRVPVSSYSA-N 0 0 183.251 0.912 10 0 ACAERN Cc1ccc([C@H]([NH3+])C(=O)[O-])c(C=O)c1 258128706 573800883 /nfs/dbraw/zinc/80/08/83/573800883.db2.gz RGTHYUZSSSFHNQ-VIFPVBQESA-N 0 0 193.202 0.892 10 0 ACAERN CO[C@H](C)c1nc(CN(C)C)no1 308442918 573800899 /nfs/dbraw/zinc/80/08/99/573800899.db2.gz ZRIGAJVZNJTOLM-ZCFIWIBFSA-N 0 0 185.227 0.839 10 0 ACAERN Cc1cc(CC(N)=S)n(C)n1 84244862 573800914 /nfs/dbraw/zinc/80/09/14/573800914.db2.gz LROXSFFTHLUGFF-UHFFFAOYSA-N 0 0 169.253 0.557 10 0 ACAERN CC(=O)C[C@H](O)[C@H]1CCOC1 238126812 573800917 /nfs/dbraw/zinc/80/09/17/573800917.db2.gz XMAAXWMDQJIFIM-YUMQZZPRSA-N 0 0 158.197 0.363 10 0 ACAERN CC(C)CC[C@H]1C(=O)NC(=O)[C@]1(C)O 238124826 573800926 /nfs/dbraw/zinc/80/09/26/573800926.db2.gz XETZKSHGMYZAGG-OIBJUYFYSA-N 0 0 199.250 0.446 10 0 ACAERN CC(=O)C[C@H](O)[C@H]1CCCCO1 238126758 573800964 /nfs/dbraw/zinc/80/09/64/573800964.db2.gz NGDADEQGAHQMJC-DTWKUNHWSA-N 0 0 172.224 0.896 10 0 ACAERN Cc1cc(C)nc(-n2cnnc2N)c1 238514914 573800976 /nfs/dbraw/zinc/80/09/76/573800976.db2.gz XAHZLXFISQCLIQ-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN O=C1CCNC[C@@H]1C(F)(F)F 84239349 573800981 /nfs/dbraw/zinc/80/09/81/573800981.db2.gz DHCNDZXEUNHNLB-BYPYZUCNSA-N 0 0 167.130 0.727 10 0 ACAERN CC/C(=C\C[NH2+]C1(CO)CC1)C(=O)[O-] 308443280 573801016 /nfs/dbraw/zinc/80/10/16/573801016.db2.gz KYUDQNIBSLTVFH-FPYGCLRLSA-N 0 0 199.250 0.522 10 0 ACAERN O=C([O-])/C=C\C[NH2+]CC1CCOCC1 308438290 573801103 /nfs/dbraw/zinc/80/11/03/573801103.db2.gz UZKVLQXXTGIAIA-UPHRSURJSA-N 0 0 199.250 0.643 10 0 ACAERN OCCc1coc([C@H]2CCOC2)n1 258131289 573801112 /nfs/dbraw/zinc/80/11/12/573801112.db2.gz PGVLTKWCDNQGSK-ZETCQYMHSA-N 0 0 183.207 0.713 10 0 ACAERN C[C@H]1OCC[C@@]1(C)Nc1n[nH]c(N)n1 235649444 573801113 /nfs/dbraw/zinc/80/11/13/573801113.db2.gz CCNYNFZEYAJPTM-SVGQVSJJSA-N 0 0 197.242 0.366 10 0 ACAERN CC(=O)SCCSCCO 238127125 573801124 /nfs/dbraw/zinc/80/11/24/573801124.db2.gz PYFUCXKVOXIIKZ-UHFFFAOYSA-N 0 0 180.294 0.992 10 0 ACAERN CC(C)C[C@@H]([NH2+][C@H](C)CO)C(=O)[O-] 393591085 573801146 /nfs/dbraw/zinc/80/11/46/573801146.db2.gz PACBQXKNRFIOHU-HTQZYQBOSA-N 0 0 189.255 0.456 10 0 ACAERN C[C@H]1C[C@@](C)(O)N(C)C(=S)N1 238514590 573801148 /nfs/dbraw/zinc/80/11/48/573801148.db2.gz WNTJIOPVUNEWSV-CAHLUQPWSA-N 0 0 174.269 0.293 10 0 ACAERN CC(=O)Cc1ccccc1[C@H](O)CO 258128624 573801150 /nfs/dbraw/zinc/80/11/50/573801150.db2.gz RFJOTCFEYBZSDA-LLVKDONJSA-N 0 0 194.230 0.844 10 0 ACAERN O=C([O-])[C@H]1C[C@@H](c2cccc(O)c2)[NH2+]1 257878423 573801152 /nfs/dbraw/zinc/80/11/52/573801152.db2.gz VAVJQNDPTZSRHN-DTWKUNHWSA-N 0 0 193.202 0.880 10 0 ACAERN O=C([O-])[C@@H](C1CCOCC1)[NH+]1CCC1 214980181 573801170 /nfs/dbraw/zinc/80/11/70/573801170.db2.gz QLSLDFXUQNPRBL-SECBINFHSA-N 0 0 199.250 0.572 10 0 ACAERN C/C=C/[C@H](O)[C@@]1(C)C[NH2+]CCO1 642820172 573801180 /nfs/dbraw/zinc/80/11/80/573801180.db2.gz PNADWQSEPFBRCH-DXMIZCBPSA-N 0 0 171.240 0.302 10 0 ACAERN CCS(=O)(=O)[C@H](C)C[C@@H](C)O 405110841 573801206 /nfs/dbraw/zinc/80/12/06/573801206.db2.gz SHZFQNQUPNEAKZ-RNFRBKRXSA-N 0 0 180.269 0.581 10 0 ACAERN OCCc1cc2c(cc1O)OCCO2 258128726 573801224 /nfs/dbraw/zinc/80/12/24/573801224.db2.gz RHEIPYDXWKBIAE-UHFFFAOYSA-N 0 0 196.202 0.698 10 0 ACAERN CCCC1([C@@H](O)c2nnnn2C)CC1 687948261 573801285 /nfs/dbraw/zinc/80/12/85/573801285.db2.gz MKYNSKBGBPMSOO-ZETCQYMHSA-N 0 0 196.254 0.824 10 0 ACAERN CCn1cncc1CS(C)(=O)=O 258128577 573801316 /nfs/dbraw/zinc/80/13/16/573801316.db2.gz KACCELHVMPAGMF-UHFFFAOYSA-N 0 0 188.252 0.448 10 0 ACAERN CC(C)C[C@@H]([NH2+]CCCO)C(=O)[O-] 43443422 573801345 /nfs/dbraw/zinc/80/13/45/573801345.db2.gz QNYXRGJKVAFMAU-MRVPVSSYSA-N 0 0 189.255 0.458 10 0 ACAERN NOCc1ccccc1-n1cncn1 258128784 573801348 /nfs/dbraw/zinc/80/13/48/573801348.db2.gz RHUUQMXVXQIPDW-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN C[C@@]1(C(=O)[O-])C[NH2+]Cc2cnoc21 84234700 573801357 /nfs/dbraw/zinc/80/13/57/573801357.db2.gz GYMLTMBVNGKVRQ-MRVPVSSYSA-N 0 0 182.179 0.120 10 0 ACAERN CC[C@](C)(NCc1ccon1)C(N)=O 308747281 573801450 /nfs/dbraw/zinc/80/14/50/573801450.db2.gz RVIPSJLDFIGIDU-VIFPVBQESA-N 0 0 197.238 0.418 10 0 ACAERN Cn1cc(N)cc1C(=O)OCCCO 43444864 573801461 /nfs/dbraw/zinc/80/14/61/573801461.db2.gz DPHFHSNISLCKTI-UHFFFAOYSA-N 0 0 198.222 0.147 10 0 ACAERN CC(C)(O)c1ccc([C@H](O)CO)cc1 258130974 573801462 /nfs/dbraw/zinc/80/14/62/573801462.db2.gz RKXNYWFCSUABRC-SNVBAGLBSA-N 0 0 196.246 0.940 10 0 ACAERN Cc1n[nH]c(CNC(=O)N(C)C)c1C 716791624 573801466 /nfs/dbraw/zinc/80/14/66/573801466.db2.gz BNBXSWOMTMEUFG-UHFFFAOYSA-N 0 0 196.254 0.798 10 0 ACAERN O=C([O-])[C@]1([NH+]2CCC2)CCCOCC1 214980295 573801482 /nfs/dbraw/zinc/80/14/82/573801482.db2.gz MBBVNKCWYWTYBO-JTQLQIEISA-N 0 0 199.250 0.716 10 0 ACAERN [NH3+][C@@H]1COCC[C@@]1(CC1CC1)C(=O)[O-] 214980719 573801513 /nfs/dbraw/zinc/80/15/13/573801513.db2.gz WDPNPDPMELHVAY-SCZZXKLOSA-N 0 0 199.250 0.605 10 0 ACAERN C[C@H]1C(=O)NCCS[C@@H]1C 238514787 573801522 /nfs/dbraw/zinc/80/15/22/573801522.db2.gz HUPIEYZJVZCOOJ-PHDIDXHHSA-N 0 0 159.254 0.874 10 0 ACAERN Cc1ccc([C@@H]2CNC(=O)C2)c(=O)[nH]1 238521243 573801537 /nfs/dbraw/zinc/80/15/37/573801537.db2.gz VLRYOWLYBJACAQ-ZETCQYMHSA-N 0 0 192.218 0.699 10 0 ACAERN Cc1c(N)c(N)c(O)c(N)c1O 238515262 573801541 /nfs/dbraw/zinc/80/15/41/573801541.db2.gz VLYSIFMNEPGJEI-UHFFFAOYSA-N 0 0 169.184 0.153 10 0 ACAERN Cc1cnc(C=O)c(N)n1 238514474 573801549 /nfs/dbraw/zinc/80/15/49/573801549.db2.gz DYFVWOOFYHOEHX-UHFFFAOYSA-N 0 0 137.142 0.180 10 0 ACAERN O=C1C[C@H](O)CCN1C1CC1 259193766 573801555 /nfs/dbraw/zinc/80/15/55/573801555.db2.gz BSGVCICNLKYQMI-SSDOTTSWSA-N 0 0 155.197 0.132 10 0 ACAERN O=C([O-])[C@@H]([C@H]1CCCOC1)[NH+]1CCC1 214980011 573801571 /nfs/dbraw/zinc/80/15/71/573801571.db2.gz GIQLLZJMQVSIMZ-DTWKUNHWSA-N 0 0 199.250 0.572 10 0 ACAERN Cc1ccc(N)c(NCCO)c1 87149522 573801572 /nfs/dbraw/zinc/80/15/72/573801572.db2.gz UKZPJMONNYQCLT-UHFFFAOYSA-N 0 0 166.224 0.981 10 0 ACAERN C[C@@]1(Cc2ccco2)OC[C@@H](CO)O1 258428762 573802820 /nfs/dbraw/zinc/80/28/20/573802820.db2.gz CDAUIMIGQKMYIQ-NXEZZACHSA-N 0 0 198.218 0.946 10 0 ACAERN OCCc1cc(Cl)cnn1 259570972 573802822 /nfs/dbraw/zinc/80/28/22/573802822.db2.gz XWCFMUGZDCEAGQ-UHFFFAOYSA-N 0 0 158.588 0.665 10 0 ACAERN COc1ccc2nc(N)oc2n1 84238186 573802832 /nfs/dbraw/zinc/80/28/32/573802832.db2.gz XTOIVSIPBJYJJC-UHFFFAOYSA-N 0 0 165.152 0.814 10 0 ACAERN Cc1ccc(N)c(NCCC(N)=O)c1 87149710 573802834 /nfs/dbraw/zinc/80/28/34/573802834.db2.gz PJKFAQHNTRHCBX-UHFFFAOYSA-N 0 0 193.250 0.865 10 0 ACAERN CC[C@H]([NH3+])C[C@@H](C)C(=O)[O-] 259571365 573802861 /nfs/dbraw/zinc/80/28/61/573802861.db2.gz YOJJJRFKOJCNMN-RITPCOANSA-N 0 0 145.202 0.835 10 0 ACAERN CC1(O)CN(Cc2ccc(N)cn2)C1 221965628 573802092 /nfs/dbraw/zinc/80/20/92/573802092.db2.gz ABPCOZWJIIQUOZ-UHFFFAOYSA-N 0 0 193.250 0.230 10 0 ACAERN [NH3+][C@H]1COCC[C@]1(CC1CC1)C(=O)[O-] 214980575 573802093 /nfs/dbraw/zinc/80/20/93/573802093.db2.gz WDPNPDPMELHVAY-WCBMZHEXSA-N 0 0 199.250 0.605 10 0 ACAERN Nc1ncnc2c1CC[C@@H]2O 224683521 573802105 /nfs/dbraw/zinc/80/21/05/573802105.db2.gz RGGQBEBRAFMDBJ-YFKPBYRVSA-N 0 0 151.169 0.038 10 0 ACAERN Cc1nn(C)c2oc(N)c(C(N)=[NH2+])c12 76207934 573802126 /nfs/dbraw/zinc/80/21/26/573802126.db2.gz ZLIYYXLWAHGLLC-UHFFFAOYSA-N 0 0 193.210 0.341 10 0 ACAERN 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YHYARXSRFOZGDE-RKDXNWHRSA-N 0 0 188.271 0.280 10 0 ACAERN C[C@H](O)[C@@H](C)n1cc(C=O)nn1 87149295 573803693 /nfs/dbraw/zinc/80/36/93/573803693.db2.gz XSMAWGJJGSAHFW-RITPCOANSA-N 0 0 169.184 0.032 10 0 ACAERN C[C@@H]1C(=O)O[C@H]2C(=O)CCC[C@@H]12 238515711 573803702 /nfs/dbraw/zinc/80/37/02/573803702.db2.gz NVWGYKXZTFRZTA-VMHSAVOQSA-N 0 0 168.192 0.917 10 0 ACAERN O=C1NCCN2c3ccccc3C[C@@H]12 258132337 573803724 /nfs/dbraw/zinc/80/37/24/573803724.db2.gz MHHVFNMJLLFGMC-JTQLQIEISA-N 0 0 188.230 0.548 10 0 ACAERN Cn1ccn2ncc(C=O)c12 238516084 573803740 /nfs/dbraw/zinc/80/37/40/573803740.db2.gz SWXJBYKSSBIELK-UHFFFAOYSA-N 0 0 149.153 0.485 10 0 ACAERN Cn1ccn2c(CO)cnc12 238515760 573803748 /nfs/dbraw/zinc/80/37/48/573803748.db2.gz KWIRGTHDAZNQQI-UHFFFAOYSA-N 0 0 151.169 0.165 10 0 ACAERN Cc1cc[nH]c1[C@@H]([NH3+])C(=O)[O-] 238528186 573803757 /nfs/dbraw/zinc/80/37/57/573803757.db2.gz APXZJNLVWPPKDG-RXMQYKEDSA-N 0 0 154.169 0.408 10 0 ACAERN O[C@@H]1CC[C@H]2N=CO[C@@H]2C1 258132769 573803763 /nfs/dbraw/zinc/80/37/63/573803763.db2.gz WWPLVWURYURJOH-FSDSQADBSA-N 0 0 141.170 0.327 10 0 ACAERN Cc1cc([C@H]2NCCCO2)no1 238528219 573806714 /nfs/dbraw/zinc/80/67/14/573806714.db2.gz IXFRTJNMXYIMJA-QMMMGPOBSA-N 0 0 168.196 0.992 10 0 ACAERN CC(C)C[C@@H]([NH2+]CCO)C(=O)[O-] 43442649 573805807 /nfs/dbraw/zinc/80/58/07/573805807.db2.gz KUXUBBMAJSBLOR-SSDOTTSWSA-N 0 0 175.228 0.068 10 0 ACAERN O=C([O-])/C=C\C[NH2+][C@@H]1CCC[C@@H]1CO 308439174 573805824 /nfs/dbraw/zinc/80/58/24/573805824.db2.gz CFRXYJIROIZIMN-GSPJQOMYSA-N 0 0 199.250 0.378 10 0 ACAERN COC(=O)CC[C@]1(CO)CCCO1 238353711 573805834 /nfs/dbraw/zinc/80/58/34/573805834.db2.gz DRRSUXDHIZAHGP-VIFPVBQESA-N 0 0 188.223 0.481 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+]CC1(CO)CC1 308439353 573805838 /nfs/dbraw/zinc/80/58/38/573805838.db2.gz XLGYGICTRQGYJX-YWEYNIOJSA-N 0 0 199.250 0.379 10 0 ACAERN CC(=O)Oc1cn(C(N)=O)nc1C 238120793 573805899 /nfs/dbraw/zinc/80/58/99/573805899.db2.gz KNEXKYKKOKBSNV-UHFFFAOYSA-N 0 0 183.167 0.044 10 0 ACAERN COC(=O)CC[C@@H]1C(=O)NC[C@@H]1C 238353409 573805910 /nfs/dbraw/zinc/80/59/10/573805910.db2.gz WKQRYQNGGPUEJM-BQBZGAKWSA-N 0 0 185.223 0.322 10 0 ACAERN Cc1nn(CCCCO)c(C)c1CO 43444784 573805938 /nfs/dbraw/zinc/80/59/38/573805938.db2.gz DQDAYFMLGCRYQW-UHFFFAOYSA-N 0 0 198.266 0.765 10 0 ACAERN C[N@@H+]1CCC[C@H](SCC(=O)[O-])C1 258959375 573805946 /nfs/dbraw/zinc/80/59/46/573805946.db2.gz BVNHPJSLAXFCSZ-ZETCQYMHSA-N 0 0 189.280 0.898 10 0 ACAERN Cn1c(=O)c2ccc(N)cc2n1C 257878816 573805972 /nfs/dbraw/zinc/80/59/72/573805972.db2.gz LQAHYAJFAJQPJA-UHFFFAOYSA-N 0 0 177.207 0.459 10 0 ACAERN CC[C@@H](CO)C(=O)O[C@@H](C)C(C)=O 308439666 573805977 /nfs/dbraw/zinc/80/59/77/573805977.db2.gz YJUZTIDKCSHFBY-YUMQZZPRSA-N 0 0 188.223 0.526 10 0 ACAERN OCCc1nc(Br)no1 258135731 573805987 /nfs/dbraw/zinc/80/59/87/573805987.db2.gz VBOCDGSSEDFEHI-UHFFFAOYSA-N 0 0 193.000 0.367 10 0 ACAERN CC(=O)C[C@H]1C=C[C@H](CO)CO1 238120828 573806026 /nfs/dbraw/zinc/80/60/26/573806026.db2.gz MVWPJAJQUJOVNH-RKDXNWHRSA-N 0 0 170.208 0.529 10 0 ACAERN C[C@H](O)CN1C(=O)C[C@H](C2CC2)N1C 257878019 573806070 /nfs/dbraw/zinc/80/60/70/573806070.db2.gz RPDIUMIFAKODDM-IONNQARKSA-N 0 0 198.266 0.225 10 0 ACAERN COC(=O)C[C@@H]1CCCN(C)CC1=O 259570888 573806104 /nfs/dbraw/zinc/80/61/04/573806104.db2.gz JGZAJPVLWRVWIJ-QMMMGPOBSA-N 0 0 199.250 0.460 10 0 ACAERN CC[C@H](F)CN(C)[C@H]1CCNC1=O 308439427 573806124 /nfs/dbraw/zinc/80/61/24/573806124.db2.gz YGBFBZSMFJBEDD-YUMQZZPRSA-N 0 0 188.246 0.555 10 0 ACAERN CCSC(=O)CCO 224695290 573806131 /nfs/dbraw/zinc/80/61/31/573806131.db2.gz GDJQRWKAPUZCMN-UHFFFAOYSA-N 0 0 134.200 0.649 10 0 ACAERN CO[C@@H]1C[C@H]1[C@H](O)c1nnc(C)n1C 689991799 573806165 /nfs/dbraw/zinc/80/61/65/573806165.db2.gz MHDNHPYRJDSHBX-PRJMDXOYSA-N 0 0 197.238 0.192 10 0 ACAERN CCC[C@H]([NH2+]CCCCO)C(=O)[O-] 43444716 573806195 /nfs/dbraw/zinc/80/61/95/573806195.db2.gz GLYVCXIUZIIDKM-QMMMGPOBSA-N 0 0 189.255 0.602 10 0 ACAERN O=C1C[C@H](O)CCN1C[C@@H]1CCCO1 259571277 573806205 /nfs/dbraw/zinc/80/62/05/573806205.db2.gz YQOMYHFILXBYLB-BDAKNGLRSA-N 0 0 199.250 0.149 10 0 ACAERN CC(C)(CO)[C@@H]1CNC(=O)C1 238120489 573806212 /nfs/dbraw/zinc/80/62/12/573806212.db2.gz HPDRPHWSRDQFLJ-LURJTMIESA-N 0 0 157.213 0.141 10 0 ACAERN CC[C@@H](F)CN(C)[C@@H]1CCNC1=O 308439422 573806220 /nfs/dbraw/zinc/80/62/20/573806220.db2.gz YGBFBZSMFJBEDD-HTQZYQBOSA-N 0 0 188.246 0.555 10 0 ACAERN [NH3+][C@]1(C(=O)[O-])CCNc2occc2C1 84256677 573806248 /nfs/dbraw/zinc/80/62/48/573806248.db2.gz LKKQICJCXOTEPL-SECBINFHSA-N 0 0 196.206 0.420 10 0 ACAERN CO[C@@H]1C[C@H]1[C@@H](O)c1nnc(C)n1C 689991796 573806281 /nfs/dbraw/zinc/80/62/81/573806281.db2.gz MHDNHPYRJDSHBX-BWZBUEFSSA-N 0 0 197.238 0.192 10 0 ACAERN O=C(CC[C@H](O)CO)C1CCCC1 127270283 573806285 /nfs/dbraw/zinc/80/62/85/573806285.db2.gz DQCHALGFGATTDK-VIFPVBQESA-N 0 0 186.251 0.879 10 0 ACAERN CCC[C@@H]([NH2+]CCCCO)C(=O)[O-] 43444717 573806290 /nfs/dbraw/zinc/80/62/90/573806290.db2.gz GLYVCXIUZIIDKM-MRVPVSSYSA-N 0 0 189.255 0.602 10 0 ACAERN O=C([O-])[C@@H]1CC[C@@](O)(C[NH2+]C2CC2)C1 257878007 573806327 /nfs/dbraw/zinc/80/63/27/573806327.db2.gz RPCLBRAHJVNNAW-XCBNKYQSSA-N 0 0 199.250 0.354 10 0 ACAERN CON(C)c1cccnc1N 122719482 573806377 /nfs/dbraw/zinc/80/63/77/573806377.db2.gz WRUWXABDQMWDQD-UHFFFAOYSA-N 0 0 153.185 0.661 10 0 ACAERN C[C@@H](O)C(=O)N(C)c1ccc[nH]1 258957073 573806388 /nfs/dbraw/zinc/80/63/88/573806388.db2.gz XLVVCTNPPRANKY-ZCFIWIBFSA-N 0 0 168.196 0.358 10 0 ACAERN CCn1nc(C)cc1Cn1cncn1 84268567 573806402 /nfs/dbraw/zinc/80/64/02/573806402.db2.gz CSPVTCMBAZGAMR-UHFFFAOYSA-N 0 0 191.238 0.851 10 0 ACAERN CC(=O)C[C@@H]1OCCC1=O 238120775 573806416 /nfs/dbraw/zinc/80/64/16/573806416.db2.gz VWTWMKDHLGBIQR-ZETCQYMHSA-N 0 0 142.154 0.324 10 0 ACAERN CCCN1C[C@@H](O)CCC1=O 259571261 573806423 /nfs/dbraw/zinc/80/64/23/573806423.db2.gz YQIKPZKJCOVRBR-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN O=C([O-])[C@H]1CC[C@](O)(C[NH2+]C2CC2)C1 257878004 573806452 /nfs/dbraw/zinc/80/64/52/573806452.db2.gz RPCLBRAHJVNNAW-OIBJUYFYSA-N 0 0 199.250 0.354 10 0 ACAERN CC[C@@H](CO)C(=O)O[C@H](C)C(C)=O 308439665 573806476 /nfs/dbraw/zinc/80/64/76/573806476.db2.gz YJUZTIDKCSHFBY-SFYZADRCSA-N 0 0 188.223 0.526 10 0 ACAERN C[C@@H]1C(=O)C(=O)N2CCCC[C@@H]12 238515813 573806486 /nfs/dbraw/zinc/80/64/86/573806486.db2.gz WGWSYMFSYIDTIZ-BQBZGAKWSA-N 0 0 167.208 0.586 10 0 ACAERN CCOC(=O)CC[C@@H]1C[C@@H]1O 259570590 573806487 /nfs/dbraw/zinc/80/64/87/573806487.db2.gz JDSUQLIEAKKNEQ-RQJHMYQMSA-N 0 0 158.197 0.711 10 0 ACAERN CCOC(=O)/C=C/[C@H](O)CC 33843473 573806517 /nfs/dbraw/zinc/80/65/17/573806517.db2.gz PLKJBIKBHWNOFH-WEWAHIQMSA-N 0 0 158.197 0.877 10 0 ACAERN COC(=O)[C@@](C)(N)[C@H](C)F 258430402 573806527 /nfs/dbraw/zinc/80/65/27/573806527.db2.gz CVSADNFKSWEJBL-NJGYIYPDSA-N 0 0 149.165 0.235 10 0 ACAERN CCOC(=O)/C=C/[C@@H](O)CC 33843472 573806543 /nfs/dbraw/zinc/80/65/43/573806543.db2.gz PLKJBIKBHWNOFH-XPPMVYLVSA-N 0 0 158.197 0.877 10 0 ACAERN CC(C)(C)C(=O)C(=O)N=O 238120589 573806545 /nfs/dbraw/zinc/80/65/45/573806545.db2.gz HKGZNYOYKFSDDZ-UHFFFAOYSA-N 0 0 143.142 0.895 10 0 ACAERN C[NH+](C)CCN1CC/C(=C/C(=O)[O-])C1 259195625 573806546 /nfs/dbraw/zinc/80/65/46/573806546.db2.gz MSALGTNPQCLSAI-CLFYSBASSA-N 0 0 198.266 0.265 10 0 ACAERN CC(C)(C)C(=O)C(=N)NO 238120451 573806569 /nfs/dbraw/zinc/80/65/69/573806569.db2.gz FJPYVCXYSBRNOX-UHFFFAOYSA-N 0 0 144.174 0.558 10 0 ACAERN Cn1ccc([C@@H]2COCC(=O)N2)c1 238516353 573806654 /nfs/dbraw/zinc/80/66/54/573806654.db2.gz KQSBMQTWADJJHW-QMMMGPOBSA-N 0 0 180.207 0.213 10 0 ACAERN CC[C@H]([NH3+])[C@@H]1C[C@H]1C(=O)[O-] 259196047 573806675 /nfs/dbraw/zinc/80/66/75/573806675.db2.gz FWCTZRREYVULQR-PBXRRBTRSA-N 0 0 143.186 0.444 10 0 ACAERN Cc1c[nH]nc1CNC(=O)NC(C)C 716791835 573806687 /nfs/dbraw/zinc/80/66/87/573806687.db2.gz OWWUCTWFSFLNSC-UHFFFAOYSA-N 0 0 196.254 0.926 10 0 ACAERN CC(C)S(=O)(=O)C1(CO)CC1 259196024 573806700 /nfs/dbraw/zinc/80/67/00/573806700.db2.gz JYPSNMCBQWNDTC-UHFFFAOYSA-N 0 0 178.253 0.335 10 0 ACAERN C=Cc1c[nH]c(=O)c(N)c1C 209746156 573806705 /nfs/dbraw/zinc/80/67/05/573806705.db2.gz BDHABILIERBYAO-UHFFFAOYSA-N 0 0 150.181 0.909 10 0 ACAERN CC[C@H]1OC(=O)N(C)[C@H]1CO 258138274 573810212 /nfs/dbraw/zinc/81/02/12/573810212.db2.gz KSUBGSBQXMSMPD-NTSWFWBYSA-N 0 0 159.185 0.208 10 0 ACAERN OC[C@H]1CO[C@@H](c2ccccc2O)O1 259194637 573809262 /nfs/dbraw/zinc/80/92/62/573809262.db2.gz KHHYRNCFNHBESN-OIBJUYFYSA-N 0 0 196.202 0.799 10 0 ACAERN COCCCC[C@@H]1CCC(=O)NC1=O 131271104 573809269 /nfs/dbraw/zinc/80/92/69/573809269.db2.gz DCFOOFYFEZLZSR-MRVPVSSYSA-N 0 0 199.250 0.856 10 0 ACAERN COC(=O)CC[C@H]1C[C@H](C)C(=O)N1 238353130 573809298 /nfs/dbraw/zinc/80/92/98/573809298.db2.gz PCMZFYLXULKNDQ-BQBZGAKWSA-N 0 0 185.223 0.464 10 0 ACAERN O=C1OC[C@H]2CCCC[C@@H]2N1CCO 257882338 573809303 /nfs/dbraw/zinc/80/93/03/573809303.db2.gz SDRZHMFCPQFURW-BDAKNGLRSA-N 0 0 199.250 0.990 10 0 ACAERN OC[C@H]1CCc2nnc(C3CC3)n2C1 258136457 573809341 /nfs/dbraw/zinc/80/93/41/573809341.db2.gz HDVLTXWLNMODAB-ZETCQYMHSA-N 0 0 193.250 0.710 10 0 ACAERN Cc1[n-]n(C(C)C)c(=O)c1C[NH3+] 84251640 573809388 /nfs/dbraw/zinc/80/93/88/573809388.db2.gz ZCQUCZYJGAJPGQ-ZETCQYMHSA-N 0 0 169.228 0.188 10 0 ACAERN CCc1nnc(C)nc1NC 259194373 573809390 /nfs/dbraw/zinc/80/93/90/573809390.db2.gz MTULFPGACRYHQO-UHFFFAOYSA-N 0 0 152.201 0.784 10 0 ACAERN CC(C)(F)C1(C(=O)[O-])C[NH2+]C1 258430246 573809411 /nfs/dbraw/zinc/80/94/11/573809411.db2.gz CTQMUMAMKBNDKG-UHFFFAOYSA-N 0 0 161.176 0.409 10 0 ACAERN CCc1cc(CCO)n(C)n1 84263012 573809436 /nfs/dbraw/zinc/80/94/36/573809436.db2.gz LHLZACLUEIAPOI-UHFFFAOYSA-N 0 0 154.213 0.517 10 0 ACAERN C[C@H](CO)c1ccccc1[C@@H](O)CO 258136119 573809459 /nfs/dbraw/zinc/80/94/59/573809459.db2.gz RXDXEYQAPQXYLV-KCJUWKMLSA-N 0 0 196.246 0.808 10 0 ACAERN CC(C)(CO)[C@@H]1OCCC[C@H]1O 238120946 573809462 /nfs/dbraw/zinc/80/94/62/573809462.db2.gz MKNFHYGUPIQXJJ-HTQZYQBOSA-N 0 0 174.240 0.545 10 0 ACAERN CCCCOC(=O)C[S@@](C)=O 43447765 573809469 /nfs/dbraw/zinc/80/94/69/573809469.db2.gz YTYVIQYVQWIELR-NSHDSACASA-N 0 0 178.253 0.708 10 0 ACAERN Nc1cccnc1CN1CCCC1=O 257879307 573809483 /nfs/dbraw/zinc/80/94/83/573809483.db2.gz VCUGUJNMGIDEJW-UHFFFAOYSA-N 0 0 191.234 0.786 10 0 ACAERN CC(C)(C)C(=O)C[C@@H](O)CO 238122356 573809527 /nfs/dbraw/zinc/80/95/27/573809527.db2.gz HOSOMDGAOOLGAA-ZCFIWIBFSA-N 0 0 160.213 0.345 10 0 ACAERN CC[NH2+]Cc1ncsc1N 257879027 573809533 /nfs/dbraw/zinc/80/95/33/573809533.db2.gz GXCUPKGSMQVWCG-UHFFFAOYSA-N 0 0 157.242 0.835 10 0 ACAERN CC(C)C[C@H]([NH2+][C@@H](C)CO)C(=O)[O-] 393591088 573809536 /nfs/dbraw/zinc/80/95/36/573809536.db2.gz PACBQXKNRFIOHU-YUMQZZPRSA-N 0 0 189.255 0.456 10 0 ACAERN O=C([O-])[C@@H]1C/C=C/CCC[NH2+]1 100500406 573809589 /nfs/dbraw/zinc/80/95/89/573809589.db2.gz YLVUMNXDKDMZAB-RMKMGNDCSA-N 0 0 155.197 0.769 10 0 ACAERN Cc1noc(CNCCCCO)n1 43445552 573809668 /nfs/dbraw/zinc/80/96/68/573809668.db2.gz AWTZULOTXVQDBV-UHFFFAOYSA-N 0 0 185.227 0.240 10 0 ACAERN CCn1ncc(N)c1COC 257879020 573809676 /nfs/dbraw/zinc/80/96/76/573809676.db2.gz GWVCKFJFJPDZBE-UHFFFAOYSA-N 0 0 155.201 0.632 10 0 ACAERN COC(=O)[C@@](C)(N)[C@@H](C)F 258430414 573809691 /nfs/dbraw/zinc/80/96/91/573809691.db2.gz CVSADNFKSWEJBL-XINAWCOVSA-N 0 0 149.165 0.235 10 0 ACAERN C[NH2+][C@@H](C1CCC1)C1(C(=O)[O-])COC1 259196780 573809705 /nfs/dbraw/zinc/80/97/05/573809705.db2.gz KSPRWCZMFFJBIT-QMMMGPOBSA-N 0 0 199.250 0.476 10 0 ACAERN Cc1cc(C[C@]2(O)CCOC2)n(C)n1 84262126 573809707 /nfs/dbraw/zinc/80/97/07/573809707.db2.gz VWQLGWUAMFUTHE-SNVBAGLBSA-N 0 0 196.250 0.422 10 0 ACAERN COC(=O)C=CNC[C@@H](O)C(C)C 234570142 573809717 /nfs/dbraw/zinc/80/97/17/573809717.db2.gz GPZGVGBARJUQIV-WTSVBCDHSA-N 0 0 187.239 0.280 10 0 ACAERN C[C@H]1OCC[C@@]1(C)N1C(=O)C=CC1=O 235652337 573809720 /nfs/dbraw/zinc/80/97/20/573809720.db2.gz SYMNPUKSUFAROR-GMSGAONNSA-N 0 0 195.218 0.479 10 0 ACAERN CC1(C)CNC(=O)CN1C1CC1 259196539 573809721 /nfs/dbraw/zinc/80/97/21/573809721.db2.gz IOEOASOTKHIHPE-UHFFFAOYSA-N 0 0 168.240 0.359 10 0 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AARIBAAPWFETDB-NKWVEPMBSA-N 0 0 196.254 0.331 10 0 ACAERN CC[C@@](C)(OC)[C@H](COC)NN 125180301 573819364 /nfs/dbraw/zinc/81/93/64/573819364.db2.gz ITCDDETUTYAZDU-JGVFFNPUSA-N 0 0 176.260 0.280 10 0 ACAERN C[C@]12CC[C@@]1(C)C(=O)NC2=N 238524091 573819394 /nfs/dbraw/zinc/81/93/94/573819394.db2.gz KBKHODMRAZMDHZ-SFYZADRCSA-N 0 0 152.197 0.900 10 0 ACAERN [NH3+]C[C@H]1CCCC[C@H]1c1n[nH]c(=O)[n-]1 84300549 573819403 /nfs/dbraw/zinc/81/94/03/573819403.db2.gz AARIBAAPWFETDB-RNFRBKRXSA-N 0 0 196.254 0.331 10 0 ACAERN CC(C)C[C@@H]([NH3+])C[P@@](=O)([O-])O 238137881 573819415 /nfs/dbraw/zinc/81/94/15/573819415.db2.gz KWOGQNGIHJVCDT-ZCFIWIBFSA-N 0 0 181.172 0.538 10 0 ACAERN OC[C@H]1CNc2cc(O)ccc2C1 257883296 573819419 /nfs/dbraw/zinc/81/94/19/573819419.db2.gz MIGQTBFXXCBPRN-SSDOTTSWSA-N 0 0 179.219 0.969 10 0 ACAERN CC(=O)Cc1cccc(=O)n1C 238137685 573819434 /nfs/dbraw/zinc/81/94/34/573819434.db2.gz AKJIJPBDLOZUEA-UHFFFAOYSA-N 0 0 165.192 0.517 10 0 ACAERN COCC/C=C\CCO 258146493 573819441 /nfs/dbraw/zinc/81/94/41/573819441.db2.gz KASBWAXITMENTQ-IHWYPQMZSA-N 0 0 130.187 0.962 10 0 ACAERN O=CNC[C@H]1CCC[C@H]1CO 84313319 573819449 /nfs/dbraw/zinc/81/94/49/573819449.db2.gz ZIYKGNCKXNYUMD-SFYZADRCSA-N 0 0 157.213 0.141 10 0 ACAERN C[C@@H]1CC[C@H](O)CC1=O 84310214 573819462 /nfs/dbraw/zinc/81/94/62/573819462.db2.gz IXVISWTWGFRZDM-RITPCOANSA-N 0 0 128.171 0.736 10 0 ACAERN OC[C@@H]1CCC[C@@H]1Cn1cnnc1 84315638 573819478 /nfs/dbraw/zinc/81/94/78/573819478.db2.gz DUASCFFBOCAZBO-BDAKNGLRSA-N 0 0 181.239 0.687 10 0 ACAERN C[N@@H+]1CCCC[C@H]1Cc1nc(=O)o[n-]1 258146545 573819485 /nfs/dbraw/zinc/81/94/85/573819485.db2.gz VSXDQNMHJGVWIR-ZETCQYMHSA-N 0 0 197.238 0.802 10 0 ACAERN [NH3+]C[C@H]1CCCC[C@@H]1c1n[nH]c(=O)[n-]1 84300545 573819487 /nfs/dbraw/zinc/81/94/87/573819487.db2.gz AARIBAAPWFETDB-RQJHMYQMSA-N 0 0 196.254 0.331 10 0 ACAERN C[C@]12CC[C@@]1(C)C(=O)N2 238524068 573819512 /nfs/dbraw/zinc/81/95/12/573819512.db2.gz YRHVORCTWYXLIN-BQBZGAKWSA-N 0 0 125.171 0.675 10 0 ACAERN C[C@@H](C(=O)[O-])[C@]1(F)CC[NH2+]C1 258435410 573821371 /nfs/dbraw/zinc/82/13/71/573821371.db2.gz DMUXDGNTPACROO-FSPLSTOPSA-N 0 0 161.176 0.409 10 0 ACAERN O=C([O-])C(F)(F)[C@@]1(F)CC[NH2+]C1 257883318 573821393 /nfs/dbraw/zinc/82/13/93/573821393.db2.gz MJRAGCPBMYMQEI-RXMQYKEDSA-N 0 0 183.129 0.408 10 0 ACAERN Cn1cnc(=S)c2c1[nH]c(=O)n2C 238524464 573821394 /nfs/dbraw/zinc/82/13/94/573821394.db2.gz DTIBCXMKPYRTPA-UHFFFAOYSA-N 0 0 196.235 0.330 10 0 ACAERN C[C@@]1(C[C@H]2CCOC2)CNC(=O)CO1 258435508 573820696 /nfs/dbraw/zinc/82/06/96/573820696.db2.gz OVOTZRZOXSUZBH-PSASIEDQSA-N 0 0 199.250 0.318 10 0 ACAERN COC(=O)CC(F)CC(=O)OC 257883320 573820726 /nfs/dbraw/zinc/82/07/26/573820726.db2.gz MJRCCUBOSIBMAE-UHFFFAOYSA-N 0 0 178.159 0.451 10 0 ACAERN CC(=O)[C@@H](F)[C@@](C)(O)CF 238139129 573820731 /nfs/dbraw/zinc/82/07/31/573820731.db2.gz FUBRZWCOKXWDFN-RITPCOANSA-N 0 0 152.140 0.634 10 0 ACAERN COC(=O)CC1(COC(C)=O)CC1 308446944 573820752 /nfs/dbraw/zinc/82/07/52/573820752.db2.gz BQDHFVKOIOMYBZ-UHFFFAOYSA-N 0 0 186.207 0.893 10 0 ACAERN Cn1nc([C@@H]2CC[NH2+]C2)cc1C(=O)[O-] 259204507 573820762 /nfs/dbraw/zinc/82/07/62/573820762.db2.gz KVXFIICALSIBDN-ZCFIWIBFSA-N 0 0 195.222 0.195 10 0 ACAERN Nc1cncc(CN2CCCC2=O)c1 257885384 573820768 /nfs/dbraw/zinc/82/07/68/573820768.db2.gz WEWJTZXCQRZEAD-UHFFFAOYSA-N 0 0 191.234 0.786 10 0 ACAERN N#CNC[C@H]1CCC[C@H]1CO 84315984 573820776 /nfs/dbraw/zinc/82/07/76/573820776.db2.gz NTQSHIALZPJHBC-SFYZADRCSA-N 0 0 154.213 0.466 10 0 ACAERN CC(=O)Cc1c(O)cc(C)[nH]c1=O 238136084 573820799 /nfs/dbraw/zinc/82/07/99/573820799.db2.gz YRANRQRHBWUWAC-UHFFFAOYSA-N 0 0 181.191 0.520 10 0 ACAERN CN(CNN)Cc1cccs1 259204177 573820807 /nfs/dbraw/zinc/82/08/07/573820807.db2.gz WRSQVWBSUALBGJ-UHFFFAOYSA-N 0 0 171.269 0.601 10 0 ACAERN CC(C)(F)CC[C@@H]([NH3+])C(=O)[O-] 238135159 573820824 /nfs/dbraw/zinc/82/08/24/573820824.db2.gz QVRPHODCFFGNIE-RXMQYKEDSA-N 0 0 163.192 0.927 10 0 ACAERN C[C@]1(C[C@@H]2CCCO2)CNC(=O)CO1 258435722 573820834 /nfs/dbraw/zinc/82/08/34/573820834.db2.gz OYGBMITVOVIUHF-WPRPVWTQSA-N 0 0 199.250 0.461 10 0 ACAERN C[C@@H]1CC[C@@H](O)CC1=O 84310220 573820842 /nfs/dbraw/zinc/82/08/42/573820842.db2.gz IXVISWTWGFRZDM-PHDIDXHHSA-N 0 0 128.171 0.736 10 0 ACAERN COC(=O)[C@H](c1cccnc1)N(C)C 259203229 573820848 /nfs/dbraw/zinc/82/08/48/573820848.db2.gz YZBNTTDBBCSRJE-VIFPVBQESA-N 0 0 194.234 0.857 10 0 ACAERN CC(C)(C)C1=C[C@@H](O)NC1=O 238138290 573820885 /nfs/dbraw/zinc/82/08/85/573820885.db2.gz VSAFJQGCNSRUPC-ZCFIWIBFSA-N 0 0 155.197 0.407 10 0 ACAERN CC(C)(F)CC[C@H]([NH3+])C(=O)[O-] 238135189 573820892 /nfs/dbraw/zinc/82/08/92/573820892.db2.gz QVRPHODCFFGNIE-YFKPBYRVSA-N 0 0 163.192 0.927 10 0 ACAERN Cc1nc(CF)c(C)c(=O)[nH]1 238523886 573820912 /nfs/dbraw/zinc/82/09/12/573820912.db2.gz NREVKCABLDFSCC-UHFFFAOYSA-N 0 0 156.160 0.856 10 0 ACAERN Cn1c(=N)c2cc(N)ccc2n1C 238523585 573820955 /nfs/dbraw/zinc/82/09/55/573820955.db2.gz PWTJLMWZUOKOSD-UHFFFAOYSA-N 0 0 176.223 0.578 10 0 ACAERN CCN(C)C(=O)Cc1nnc(C)o1 308447378 573821026 /nfs/dbraw/zinc/82/10/26/573821026.db2.gz BXXCQNOKJXNYIF-UHFFFAOYSA-N 0 0 183.211 0.399 10 0 ACAERN CCc1nc(C[C@H](C)O)no1 257885412 573821075 /nfs/dbraw/zinc/82/10/75/573821075.db2.gz BVEOGMJHZGHCLD-YFKPBYRVSA-N 0 0 156.185 0.555 10 0 ACAERN OC[C@@H]1CNc2cc(O)ccc2C1 257883297 573821085 /nfs/dbraw/zinc/82/10/85/573821085.db2.gz MIGQTBFXXCBPRN-ZETCQYMHSA-N 0 0 179.219 0.969 10 0 ACAERN NOCc1cccc(-n2cncn2)c1 258147887 573821127 /nfs/dbraw/zinc/82/11/27/573821127.db2.gz TVZMGTYOYNEUFK-UHFFFAOYSA-N 0 0 190.206 0.658 10 0 ACAERN CC(C)(F)[C@@H](O)CO 238135602 573821159 /nfs/dbraw/zinc/82/11/59/573821159.db2.gz IDHSYWWXZDXBNA-BYPYZUCNSA-N 0 0 122.139 0.088 10 0 ACAERN CC(=O)c1cc2c(nc1N)CCOC2 257883425 573821188 /nfs/dbraw/zinc/82/11/88/573821188.db2.gz VVEMEMNEZQUUEO-UHFFFAOYSA-N 0 0 192.218 0.939 10 0 ACAERN Cc1ccc([C@@H]2COCC(=O)N2)nc1 238523329 573821225 /nfs/dbraw/zinc/82/12/25/573821225.db2.gz SMGAQYNLWGWCDL-VIFPVBQESA-N 0 0 192.218 0.578 10 0 ACAERN C/C=C/[C@H]1C[NH2+][C@@H](C(=O)[O-])C1 79377248 573821268 /nfs/dbraw/zinc/82/12/68/573821268.db2.gz YBQHMMDMTXCKCE-WUCZRCLBSA-N 0 0 155.197 0.625 10 0 ACAERN COC(=O)CNC(=O)/C=C\C1CC1 308447233 573821283 /nfs/dbraw/zinc/82/12/83/573821283.db2.gz BVOYJTMTGACNGW-PLNGDYQASA-N 0 0 183.207 0.242 10 0 ACAERN COC(=O)C[C@@H]1CC(=O)N2CCC[C@H]12 259622543 573821293 /nfs/dbraw/zinc/82/12/93/573821293.db2.gz HXDZUIQCRWAQOO-JGVFFNPUSA-N 0 0 197.234 0.560 10 0 ACAERN OC[C@H]1CCC[C@H]1Cn1cnnc1 84315633 573821307 /nfs/dbraw/zinc/82/13/07/573821307.db2.gz DUASCFFBOCAZBO-DTWKUNHWSA-N 0 0 181.239 0.687 10 0 ACAERN C[C@]12CC[C@@]1(C)[C@@H](CO)O2 238524140 573822375 /nfs/dbraw/zinc/82/23/75/573822375.db2.gz NQYDYWVKFQDVSV-CSMHCCOUSA-N 0 0 142.198 0.936 10 0 ACAERN CCC[C@H](C)[C@H](NN)c1ncn(C)n1 714752867 573822439 /nfs/dbraw/zinc/82/24/39/573822439.db2.gz HJVKFAISTYOFRG-YUMQZZPRSA-N 0 0 197.286 0.756 10 0 ACAERN C/C(=C/C(=O)[O-])C[NH2+][C@@H]1CCN(C)C1 308447176 573822488 /nfs/dbraw/zinc/82/24/88/573822488.db2.gz PYNJAUIFEONLTB-BZJXQOFCSA-N 0 0 198.266 0.311 10 0 ACAERN C[C@]1(c2ccccn2)NCCO1 258435551 573822513 /nfs/dbraw/zinc/82/25/13/573822513.db2.gz JPWLDLSRBSOSIM-VIFPVBQESA-N 0 0 164.208 0.874 10 0 ACAERN O[C@H]1CCCc2nncn21 258436491 573822524 /nfs/dbraw/zinc/82/25/24/573822524.db2.gz WMFGYPGBIWVNIZ-LURJTMIESA-N 0 0 139.158 0.105 10 0 ACAERN CCOC(=O)NC1COC1 87196109 573822528 /nfs/dbraw/zinc/82/25/28/573822528.db2.gz UFSWWXXMCVCEGE-UHFFFAOYSA-N 0 0 145.158 0.131 10 0 ACAERN C[C@H]1C[C@@H]1CNC(=O)c1c[nH]nc1N 122798811 573822550 /nfs/dbraw/zinc/82/25/50/573822550.db2.gz KPWYRCJKCHEYES-NTSWFWBYSA-N 0 0 194.238 0.378 10 0 ACAERN C[C@@H](O)c1nc(-c2nccn2C)no1 122790064 573822572 /nfs/dbraw/zinc/82/25/72/573822572.db2.gz WDBFBRJDJLCHQL-RXMQYKEDSA-N 0 0 194.194 0.523 10 0 ACAERN Cc1cnc2nc(N)cn2c1 258435355 573822577 /nfs/dbraw/zinc/82/25/77/573822577.db2.gz DJXYWDIGTKHXJE-UHFFFAOYSA-N 0 0 148.169 0.620 10 0 ACAERN C[C@@H]1C[C@H](O)C=CCC(=O)CC(=O)O1 308446712 573822579 /nfs/dbraw/zinc/82/25/79/573822579.db2.gz MVKKKYNXENCTKJ-HTQZYQBOSA-N 0 0 198.218 0.588 10 0 ACAERN CN1C(=O)CC[C@H](CO)C12CC2 258435360 573822605 /nfs/dbraw/zinc/82/26/05/573822605.db2.gz DKDHMVNAWPBXOT-SSDOTTSWSA-N 0 0 169.224 0.380 10 0 ACAERN OC[C@H]1CCC[C@@H]1Cn1cnnc1 84315635 573822621 /nfs/dbraw/zinc/82/26/21/573822621.db2.gz DUASCFFBOCAZBO-RKDXNWHRSA-N 0 0 181.239 0.687 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](F)c1cccc(O)c1 257883569 573822628 /nfs/dbraw/zinc/82/26/28/573822628.db2.gz SJYWPLFHTCJUAR-JGVFFNPUSA-N 0 0 199.181 0.815 10 0 ACAERN Nc1ccccc1C(=O)NC1COC1 87195908 573822659 /nfs/dbraw/zinc/82/26/59/573822659.db2.gz WSAGEYZXXFYSEI-UHFFFAOYSA-N 0 0 192.218 0.397 10 0 ACAERN Cc1cnc(CNC2(CO)CC2)n1C 308755165 573822745 /nfs/dbraw/zinc/82/27/45/573822745.db2.gz WBPWRYYABIQXPX-UHFFFAOYSA-N 0 0 195.266 0.343 10 0 ACAERN COC[C@H](C(=O)[O-])[C@H]1CC[N@H+](C)C1 258148798 573822786 /nfs/dbraw/zinc/82/27/86/573822786.db2.gz MVXZIYXQOXQBJS-YUMQZZPRSA-N 0 0 187.239 0.285 10 0 ACAERN CSc1cnn(C)c1N 87196118 573822787 /nfs/dbraw/zinc/82/27/87/573822787.db2.gz MDBKHTSVXMBYTD-UHFFFAOYSA-N 0 0 143.215 0.724 10 0 ACAERN CC(=O)SCc1[nH]c(=O)[nH]c1C 238129616 573822799 /nfs/dbraw/zinc/82/27/99/573822799.db2.gz WVPIHKTUTXBJAS-UHFFFAOYSA-N 0 0 186.236 0.791 10 0 ACAERN Cn1cnc(=S)c2[nH]c(=O)[nH]c21 238524427 573822814 /nfs/dbraw/zinc/82/28/14/573822814.db2.gz FQPVPCIJNKHOPJ-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN Cn1ncc2[nH]c(=S)[nH]c2c1=O 84312573 573822815 /nfs/dbraw/zinc/82/28/15/573822815.db2.gz MSFDDCCDTNPENE-UHFFFAOYSA-N 0 0 182.208 0.319 10 0 ACAERN O=CNC[C@H]1CCC[C@@H]1CO 84313323 573822830 /nfs/dbraw/zinc/82/28/30/573822830.db2.gz ZIYKGNCKXNYUMD-HTQZYQBOSA-N 0 0 157.213 0.141 10 0 ACAERN COC[C@H](O)CNc1nc(C)co1 308447353 573822841 /nfs/dbraw/zinc/82/28/41/573822841.db2.gz BXHZJLQGIHAQMF-SSDOTTSWSA-N 0 0 186.211 0.402 10 0 ACAERN C[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84307900 573822858 /nfs/dbraw/zinc/82/28/58/573822858.db2.gz 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573840380 /nfs/dbraw/zinc/84/03/80/573840380.db2.gz GBZISPHVUJGNFS-JGVFFNPUSA-N 0 0 187.239 0.988 10 0 ACAERN COC(=O)c1ncc(CO)cc1OC 238358926 573840387 /nfs/dbraw/zinc/84/03/87/573840387.db2.gz AQBAYDRCFNZPIN-UHFFFAOYSA-N 0 0 197.190 0.369 10 0 ACAERN CONC(=O)N(C)Cc1ccco1 308450459 573840397 /nfs/dbraw/zinc/84/03/97/573840397.db2.gz DDLBKAHEVNPGDE-UHFFFAOYSA-N 0 0 184.195 0.982 10 0 ACAERN CC(=O)CC(=O)N(C)c1cc[nH]c1 258967842 573840415 /nfs/dbraw/zinc/84/04/15/573840415.db2.gz OQGHAJBHMGYZKS-UHFFFAOYSA-N 0 0 180.207 0.957 10 0 ACAERN CC(C)[C@H](O)Cn1nncc1[C@H](C)O 308450158 573840418 /nfs/dbraw/zinc/84/04/18/573840418.db2.gz BCRCRPYTZGSRTJ-IONNQARKSA-N 0 0 199.254 0.348 10 0 ACAERN Cc1cccc([O-])c1C(N)=[NH2+] 238534921 573840421 /nfs/dbraw/zinc/84/04/21/573840421.db2.gz ONKNJXSVRSHHDM-UHFFFAOYSA-N 0 0 150.181 0.985 10 0 ACAERN CC(=O)[C@@H](C)NC(=O)[C@]1(C)CCCO1 87230183 573840431 /nfs/dbraw/zinc/84/04/31/573840431.db2.gz BSJHSPRANXTIKX-XCBNKYQSSA-N 0 0 199.250 0.649 10 0 ACAERN C[C@H](CCO)C[C@H](C[NH3+])CC(=O)[O-] 78684434 573840439 /nfs/dbraw/zinc/84/04/39/573840439.db2.gz WGDYBZSHIFLGMT-SFYZADRCSA-N 0 0 189.255 0.445 10 0 ACAERN NC(=O)[C@H]1NC(=O)O[C@@H]1C1CCCC1 215428239 573840470 /nfs/dbraw/zinc/84/04/70/573840470.db2.gz OOAHKVRUXUCJLA-NKWVEPMBSA-N 0 0 198.222 0.139 10 0 ACAERN C[C@]1(c2nccc(CO)n2)CCCO1 87229291 573840489 /nfs/dbraw/zinc/84/04/89/573840489.db2.gz GCURPXZOPIPRLM-SNVBAGLBSA-N 0 0 194.234 0.995 10 0 ACAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1[C@@H]1CCOC1 79487136 573840503 /nfs/dbraw/zinc/84/05/03/573840503.db2.gz SRBWOIBQJSTWNI-PSASIEDQSA-N 0 0 199.250 0.714 10 0 ACAERN F[C@@H]1COC[C@@H]1NCc1ccncc1 585297464 573840526 /nfs/dbraw/zinc/84/05/26/573840526.db2.gz DQWLWIWNZZFRQV-ZJUUUORDSA-N 0 0 196.225 0.908 10 0 ACAERN C[C@H](CC(N)=O)[C@H]1CCNC(=O)C1 215436020 573843959 /nfs/dbraw/zinc/84/39/59/573843959.db2.gz FNNCRHSIEZQTDE-RQJHMYQMSA-N 0 0 184.239 0.024 10 0 ACAERN CC[NH2+]Cc1[nH]cnc1C(=O)[O-] 257886042 573843975 /nfs/dbraw/zinc/84/39/75/573843975.db2.gz IFKRZOKUVNKCKY-UHFFFAOYSA-N 0 0 169.184 0.217 10 0 ACAERN C[C@@]12C=C[C@@H](O1)C(F)(F)[C@@]2(O)CO 238536706 573843987 /nfs/dbraw/zinc/84/39/87/573843987.db2.gz YPYQZKRDOHLMFT-DSYKOEDSSA-N 0 0 192.161 0.072 10 0 ACAERN F[C@H]1COC[C@H]1NCc1ccncc1 585297463 573844056 /nfs/dbraw/zinc/84/40/56/573844056.db2.gz DQWLWIWNZZFRQV-VHSXEESVSA-N 0 0 196.225 0.908 10 0 ACAERN COCCCCn1nncc1[C@H](C)O 308450106 573844067 /nfs/dbraw/zinc/84/40/67/573844067.db2.gz BARMOEPOLDHVBE-QMMMGPOBSA-N 0 0 199.254 0.758 10 0 ACAERN C[C@H]1CC[NH2+]C[C@@]1(C)C(=O)[O-] 84311028 573844075 /nfs/dbraw/zinc/84/40/75/573844075.db2.gz SWCCDCALRXEYBR-POYBYMJQSA-N 0 0 157.213 0.707 10 0 ACAERN Cc1ccc(N(C)[C@@H]2CC[C@H]2O)nn1 585297441 573844086 /nfs/dbraw/zinc/84/40/86/573844086.db2.gz DHYPPSKUSCUGLU-RKDXNWHRSA-N 0 0 193.250 0.745 10 0 ACAERN CC[C@@H]1CC(=O)N(C[C@@H]2CO2)C1 87232004 573844109 /nfs/dbraw/zinc/84/41/09/573844109.db2.gz FXMNKNCBCNUZGA-HTQZYQBOSA-N 0 0 169.224 0.644 10 0 ACAERN CC(C)CNC(=O)[C@H](C)CO 238160492 573844126 /nfs/dbraw/zinc/84/41/26/573844126.db2.gz GXJCWKCRSWMNKU-SSDOTTSWSA-N 0 0 159.229 0.387 10 0 ACAERN C[C@@]12C=C[C@@H](O1)C1=C(O)CC(O)=C12 238536774 573844128 /nfs/dbraw/zinc/84/41/28/573844128.db2.gz HGBYBLQSPDGIKJ-KATARQTJSA-N 0 0 178.187 0.488 10 0 ACAERN CC(C)OC(=O)c1nccc(N)n1 257886055 573844132 /nfs/dbraw/zinc/84/41/32/573844132.db2.gz IFVRDTHWNDCCEG-UHFFFAOYSA-N 0 0 181.195 0.624 10 0 ACAERN CCCC(=O)OCCOC(=O)NC 308450485 573844139 /nfs/dbraw/zinc/84/41/39/573844139.db2.gz DETHSRAFBKVIDC-UHFFFAOYSA-N 0 0 189.211 0.686 10 0 ACAERN Cc1nccc(N[C@@H]2COC[C@H]2F)n1 585297638 573844155 /nfs/dbraw/zinc/84/41/55/573844155.db2.gz HVIPAMICSDOPCT-HTQZYQBOSA-N 0 0 197.213 0.934 10 0 ACAERN Cc1nccc(-c2noc(CO)n2)n1 125241631 573844224 /nfs/dbraw/zinc/84/42/24/573844224.db2.gz WSACKLDGGWEENJ-UHFFFAOYSA-N 0 0 192.178 0.327 10 0 ACAERN Cn1c(N)nc2ccc(=O)ccc21 238537365 573844250 /nfs/dbraw/zinc/84/42/50/573844250.db2.gz ARBAVYKAOYKZAJ-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/84/44/86/573844486.db2.gz VLKDJSGSKVLOKT-UHFFFAOYSA-N 0 0 165.196 0.806 10 0 ACAERN CNC(=S)N(C)CCOC(C)C 131334420 573844519 /nfs/dbraw/zinc/84/45/19/573844519.db2.gz NJMWNXSZVQNTTP-UHFFFAOYSA-N 0 0 190.312 0.848 10 0 ACAERN CCOC(=O)CCCc1nc(N)n[nH]1 259574066 573844521 /nfs/dbraw/zinc/84/45/21/573844521.db2.gz WRNRSGGQGFKTIJ-UHFFFAOYSA-N 0 0 198.226 0.273 10 0 ACAERN CC(C)C[C@@H]1C[C@H](O)C(=O)N1 238159327 573844526 /nfs/dbraw/zinc/84/45/26/573844526.db2.gz ITGYRYZLWKCITB-RQJHMYQMSA-N 0 0 157.213 0.282 10 0 ACAERN CN1C(=O)CC2(CCCC2)NC1=O 125240401 573844547 /nfs/dbraw/zinc/84/45/47/573844547.db2.gz BYPKTWMUVOORLH-UHFFFAOYSA-N 0 0 182.223 0.871 10 0 ACAERN CN1CCC[C@@H]1[C@@]1(C(=O)[O-])CCC[NH2+]1 258160450 573844556 /nfs/dbraw/zinc/84/45/56/573844556.db2.gz NROIJQHYCUQKNR-PSASIEDQSA-N 0 0 198.266 0.287 10 0 ACAERN CC(C)C[C@@H]1C[C@H](CO)OC1=O 238159219 573844586 /nfs/dbraw/zinc/84/45/86/573844586.db2.gz RIBVBGRSDWTQET-HTQZYQBOSA-N 0 0 172.224 0.957 10 0 ACAERN COCC[N@H+](/C=C/C(=O)[O-])C(C)C 131342569 573844614 /nfs/dbraw/zinc/84/46/14/573844614.db2.gz VGNJBVCOFMMNTB-SNAWJCMRSA-N 0 0 187.239 0.942 10 0 ACAERN CC[C@@H]1CNC(=O)N(C)C1=O 125242151 573844645 /nfs/dbraw/zinc/84/46/45/573844645.db2.gz KHTAFBZJENOKRF-RXMQYKEDSA-N 0 0 156.185 0.194 10 0 ACAERN Cc1ccc(N(C)[C@H]2CC[C@H]2O)nn1 585297439 573844653 /nfs/dbraw/zinc/84/46/53/573844653.db2.gz DHYPPSKUSCUGLU-DTWKUNHWSA-N 0 0 193.250 0.745 10 0 ACAERN CN[C@@H](C(=O)OC)c1cc[nH]c1 259210043 573844684 /nfs/dbraw/zinc/84/46/84/573844684.db2.gz ZMJRKSHCEAHWBW-SSDOTTSWSA-N 0 0 168.196 0.448 10 0 ACAERN CC[C@H]1CC(=O)N(C[C@H](C)O)C1 87232141 573844686 /nfs/dbraw/zinc/84/46/86/573844686.db2.gz ZVTZCMKUXNYUGS-YUMQZZPRSA-N 0 0 171.240 0.626 10 0 ACAERN CN1C(=O)[C@@H]2CCCCCN2C1=O 125239613 573844689 /nfs/dbraw/zinc/84/46/89/573844689.db2.gz HAWAPQIJQDNJMR-ZETCQYMHSA-N 0 0 182.223 0.823 10 0 ACAERN COCC[N@H+](C(C)C)[C@H](C)C(=O)[O-] 131338311 573844693 /nfs/dbraw/zinc/84/46/93/573844693.db2.gz 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Cc1nn2ncccc2c1CO 238540086 573850756 /nfs/dbraw/zinc/85/07/56/573850756.db2.gz WKYQJHVGWFOTLD-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN C[C@]1(CN2C(=O)C=CC2=O)CCCO1 87254978 573850765 /nfs/dbraw/zinc/85/07/65/573850765.db2.gz QXDYHFCFIGVWCW-SNVBAGLBSA-N 0 0 195.218 0.481 10 0 ACAERN COC(=O)C[C@@H](NN)c1ccccc1 308454342 573850777 /nfs/dbraw/zinc/85/07/77/573850777.db2.gz JKXOIOJSPYYUSX-SECBINFHSA-N 0 0 194.234 0.754 10 0 ACAERN CCNC(=O)N1CC(O)(CC)C1 84358590 573850784 /nfs/dbraw/zinc/85/07/84/573850784.db2.gz IWZQXTPLRQEJRN-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN C/C=C/C(=O)N(C)[C@@H](C)C(=O)OC 308451737 573851364 /nfs/dbraw/zinc/85/13/64/573851364.db2.gz DRGKPSIMQWYDHE-XPPMVYLVSA-N 0 0 185.223 0.582 10 0 ACAERN COC(=O)[C@H](C)OC[C@H]1CCOC1 43626301 573850823 /nfs/dbraw/zinc/85/08/23/573850823.db2.gz RBTXQKXVZHKVMK-YUMQZZPRSA-N 0 0 188.223 0.601 10 0 ACAERN CC(C)C[C@@H]1CN(C#N)C(=O)N1 259212151 573850829 /nfs/dbraw/zinc/85/08/29/573850829.db2.gz BOVDFRBONJTYBJ-SSDOTTSWSA-N 0 0 167.212 0.907 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@@H]1c1cccc(O)c1 257888691 573850844 /nfs/dbraw/zinc/85/08/44/573850844.db2.gz WSLILXDDRVANDK-RKDXNWHRSA-N 0 0 193.202 0.737 10 0 ACAERN CC(C)C[C@H]1C[C@@H](CO)OC1=O 238151184 573850846 /nfs/dbraw/zinc/85/08/46/573850846.db2.gz RIBVBGRSDWTQET-YUMQZZPRSA-N 0 0 172.224 0.957 10 0 ACAERN O=C1Nc2ncccc2O[C@H]1F 238530815 573850865 /nfs/dbraw/zinc/85/08/65/573850865.db2.gz TVQMKDZWXPEWGV-RXMQYKEDSA-N 0 0 168.127 0.708 10 0 ACAERN CCS(=O)(=O)Cc1nc(N)co1 257888951 573851371 /nfs/dbraw/zinc/85/13/71/573851371.db2.gz LXJFZFWNMOQGPS-UHFFFAOYSA-N 0 0 190.224 0.192 10 0 ACAERN CS(=O)(=O)C[C@@H](CO)C1CCC1 258153815 573850898 /nfs/dbraw/zinc/85/08/98/573850898.db2.gz HJOIPUAJKPGLLX-MRVPVSSYSA-N 0 0 192.280 0.440 10 0 ACAERN CC(=O)c1ccnc2ccnn12 238151886 573850920 /nfs/dbraw/zinc/85/09/20/573850920.db2.gz BASQHZXCWWCCEQ-UHFFFAOYSA-N 0 0 161.164 0.932 10 0 ACAERN CNC(=O)Nc1ccc(CCO)cc1 125260480 573850936 /nfs/dbraw/zinc/85/09/36/573850936.db2.gz ZQYGGFUEOSUDHJ-UHFFFAOYSA-N 0 0 194.234 0.973 10 0 ACAERN CC[N@@H+]1CCC[C@H]1Cc1nc(=O)o[n-]1 257889865 573850964 /nfs/dbraw/zinc/85/09/64/573850964.db2.gz CJPDOLVFNFXNCO-ZETCQYMHSA-N 0 0 197.238 0.802 10 0 ACAERN O=C1[C@H](O)CCCN1Cc1ccco1 259212687 573850979 /nfs/dbraw/zinc/85/09/79/573850979.db2.gz CPKLMKCGWFEZBP-SECBINFHSA-N 0 0 195.218 0.763 10 0 ACAERN O[C@@H]1CC[C@@H]1NCc1cocn1 585297882 573851038 /nfs/dbraw/zinc/85/10/38/573851038.db2.gz LPWLIFHHPDPGLZ-JGVFFNPUSA-N 0 0 168.196 0.288 10 0 ACAERN C[C@]1(Cn2cncc2C[NH3+])CCCO1 87260253 573851041 /nfs/dbraw/zinc/85/10/41/573851041.db2.gz JXRYZGLWYDPFEZ-SNVBAGLBSA-N 0 0 195.266 0.911 10 0 ACAERN COC(=O)[C@@H](C)OCCOC(C)C 43625721 573851062 /nfs/dbraw/zinc/85/10/62/573851062.db2.gz XPBBEULHWFZJIZ-MRVPVSSYSA-N 0 0 190.239 0.990 10 0 ACAERN Cn1ccc(CN[C@H]2COC[C@H]2F)n1 585297991 573851072 /nfs/dbraw/zinc/85/10/72/573851072.db2.gz NPGNGGIBAVWOHN-BDAKNGLRSA-N 0 0 199.229 0.247 10 0 ACAERN NCC(=O)c1c(F)ccc2c1CCO2 258163132 573851094 /nfs/dbraw/zinc/85/10/94/573851094.db2.gz VGQHKMDKEFTVPY-UHFFFAOYSA-N 0 0 195.193 0.902 10 0 ACAERN C[C@@]1(CNC#N)CCCO1 87252892 573851112 /nfs/dbraw/zinc/85/11/12/573851112.db2.gz SOIDZROOPIGHSW-ZETCQYMHSA-N 0 0 140.186 0.626 10 0 ACAERN CCC1(O)CN([C@@H]2CCOC2)C1 84359623 573851116 /nfs/dbraw/zinc/85/11/16/573851116.db2.gz JYJCRCOHICMBJN-MRVPVSSYSA-N 0 0 171.240 0.232 10 0 ACAERN CC(C)C[C@@H](CO)[NH2+][C@@H](C)C(=O)[O-] 43627619 573851134 /nfs/dbraw/zinc/85/11/34/573851134.db2.gz VIRCZMCJYUBONM-YUMQZZPRSA-N 0 0 189.255 0.456 10 0 ACAERN [NH3+]CC[C@H]1CC[C@H]1C(=O)[O-] 258437126 573851135 /nfs/dbraw/zinc/85/11/35/573851135.db2.gz DRQRQOZXQBUAHD-PHDIDXHHSA-N 0 0 143.186 0.446 10 0 ACAERN CC=Cc1n[nH]c(=O)n1C 79515923 573851140 /nfs/dbraw/zinc/85/11/40/573851140.db2.gz XOPCWRFFCDVUHJ-ARJAWSKDSA-N 0 0 139.158 0.142 10 0 ACAERN COc1ncnc2c1NCCN2 87260567 573851145 /nfs/dbraw/zinc/85/11/45/573851145.db2.gz CNASXPCLVDYBNJ-UHFFFAOYSA-N 0 0 166.184 0.323 10 0 ACAERN CCn1ccc(C(=O)OC)c1N 257888859 573851146 /nfs/dbraw/zinc/85/11/46/573851146.db2.gz ISBFLMCXVNOCPY-UHFFFAOYSA-N 0 0 168.196 0.877 10 0 ACAERN C[C@@]1(CNC=O)CCCO1 87259723 573851151 /nfs/dbraw/zinc/85/11/51/573851151.db2.gz YICNEZGBJBVUMC-ZETCQYMHSA-N 0 0 143.186 0.302 10 0 ACAERN C[C@]1(Cn2cncc2CO)CCCO1 87260259 573851158 /nfs/dbraw/zinc/85/11/58/573851158.db2.gz APTSIKWECYCNKA-SNVBAGLBSA-N 0 0 196.250 0.945 10 0 ACAERN CC(C)(O)CCNC(=O)n1ccnc1 308454025 573851185 /nfs/dbraw/zinc/85/11/85/573851185.db2.gz CPLQOLCGMLDKPF-UHFFFAOYSA-N 0 0 197.238 0.602 10 0 ACAERN CCn1ccnc1N1CC(O)(CC)C1 84359076 573851192 /nfs/dbraw/zinc/85/11/92/573851192.db2.gz KXJRDMLSMYOGMI-UHFFFAOYSA-N 0 0 195.266 0.864 10 0 ACAERN CCNC(=O)C(F)(F)C(=O)C(C)C 308454106 573851219 /nfs/dbraw/zinc/85/12/19/573851219.db2.gz FMMYCSYIOJDSHM-UHFFFAOYSA-N 0 0 193.193 0.983 10 0 ACAERN CC1(O)CN(c2ccc(Cl)nn2)C1 84355856 573851227 /nfs/dbraw/zinc/85/12/27/573851227.db2.gz JZLPCADFPXGSSY-UHFFFAOYSA-N 0 0 199.641 0.701 10 0 ACAERN COCCOCn1cc(C(C)=O)cn1 308453887 573852696 /nfs/dbraw/zinc/85/26/96/573852696.db2.gz CNBDXKLDUIYPAI-UHFFFAOYSA-N 0 0 198.222 0.706 10 0 ACAERN COC[C@@H](C)[C@@H](C)C(=O)N(C)OC 308453825 573852714 /nfs/dbraw/zinc/85/27/14/573852714.db2.gz FHJMFUAHLROMDW-HTQZYQBOSA-N 0 0 189.255 0.925 10 0 ACAERN CC1(O)CN(C[C@@H]2CCCCO2)C1 84357217 573852715 /nfs/dbraw/zinc/85/27/15/573852715.db2.gz IOJGCVGROUWKBA-VIFPVBQESA-N 0 0 185.267 0.622 10 0 ACAERN CCn1cc(CCN(C)OC)cn1 308454414 573852721 /nfs/dbraw/zinc/85/27/21/573852721.db2.gz FMXDVYYYHJBMIM-UHFFFAOYSA-N 0 0 183.255 0.939 10 0 ACAERN Cc1nn(C)c2c1NCCCN2 87260470 573853380 /nfs/dbraw/zinc/85/33/80/573853380.db2.gz SOKWRUZDUIWXIH-UHFFFAOYSA-N 0 0 166.228 0.956 10 0 ACAERN COc1ncnc2c1NCCCN2 87260479 573853410 /nfs/dbraw/zinc/85/34/10/573853410.db2.gz JAFQJWTZBMRVPZ-UHFFFAOYSA-N 0 0 180.211 0.713 10 0 ACAERN CC(C)Nc1nc(N)nc(N)c1N 238166568 573852744 /nfs/dbraw/zinc/85/27/44/573852744.db2.gz ZOFRJPWLWMLKLL-UHFFFAOYSA-N 0 0 182.231 0.044 10 0 ACAERN CNC(=O)Nc1ccccc1CO 125260697 573852750 /nfs/dbraw/zinc/85/27/50/573852750.db2.gz ORAAVTXAOLGZCU-UHFFFAOYSA-N 0 0 180.207 0.930 10 0 ACAERN CSC(=O)c1cc(N)n(C)n1 257888728 573852770 /nfs/dbraw/zinc/85/27/70/573852770.db2.gz IMLJAUMNGUDFKG-UHFFFAOYSA-N 0 0 171.225 0.506 10 0 ACAERN Nc1nc[nH]c1COc1cccnc1 257888755 573852778 /nfs/dbraw/zinc/85/27/78/573852778.db2.gz IMZJFGIHHWXPCA-UHFFFAOYSA-N 0 0 190.206 0.966 10 0 ACAERN NC(=O)[C@@H]1NCS[C@@H]1c1ccco1 238539419 573852813 /nfs/dbraw/zinc/85/28/13/573852813.db2.gz JONHLRLZQVGPGM-RNFRBKRXSA-N 0 0 198.247 0.469 10 0 ACAERN CN1C(=O)NCC2(CCC2)C1=O 125258556 573852840 /nfs/dbraw/zinc/85/28/40/573852840.db2.gz AXBARGCZLURRNX-UHFFFAOYSA-N 0 0 168.196 0.338 10 0 ACAERN Oc1cccc2c1C[C@@H]2O 258437018 573852846 /nfs/dbraw/zinc/85/28/46/573852846.db2.gz DQERGUWGXXAORK-QMMMGPOBSA-N 0 0 136.150 0.982 10 0 ACAERN NC(=O)CC[C@]1(O)CCCCC1=O 238539479 573852852 /nfs/dbraw/zinc/85/28/52/573852852.db2.gz BRGILBCOCSDYBP-SECBINFHSA-N 0 0 185.223 0.126 10 0 ACAERN CCC1(O)CN(Cc2ccno2)C1 84359517 573852863 /nfs/dbraw/zinc/85/28/63/573852863.db2.gz OGEZRZHAIGZFKN-UHFFFAOYSA-N 0 0 182.223 0.631 10 0 ACAERN C[C@]1(CNC#N)CCCO1 87252890 573852878 /nfs/dbraw/zinc/85/28/78/573852878.db2.gz SOIDZROOPIGHSW-SSDOTTSWSA-N 0 0 140.186 0.626 10 0 ACAERN CC1(O)CN(C[C@H]2CCCCO2)C1 84357219 573852880 /nfs/dbraw/zinc/85/28/80/573852880.db2.gz IOJGCVGROUWKBA-SECBINFHSA-N 0 0 185.267 0.622 10 0 ACAERN COCCCc1nc(=O)[nH]o1 258161727 573852887 /nfs/dbraw/zinc/85/28/87/573852887.db2.gz WWDOCSVPNYSTPG-UHFFFAOYSA-N 0 0 158.157 0.354 10 0 ACAERN F[C@H]1COC[C@@H]1Nc1cnsn1 585297959 573852968 /nfs/dbraw/zinc/85/29/68/573852968.db2.gz NEOXGNCGPUDONZ-WHFBIAKZSA-N 0 0 189.215 0.687 10 0 ACAERN O=C1CN2c3ccccc3C[C@@H]2CN1 258154283 573853001 /nfs/dbraw/zinc/85/30/01/573853001.db2.gz NKGUXPKMRGVYCH-SECBINFHSA-N 0 0 188.230 0.548 10 0 ACAERN Nc1ccccc1[C@@H]1NCCC1=O 257889309 573853018 /nfs/dbraw/zinc/85/30/18/573853018.db2.gz NCGYRRYCUBKZHM-JTQLQIEISA-N 0 0 176.219 0.872 10 0 ACAERN COCCO[C@H](C)C(=O)OC 43625660 573853034 /nfs/dbraw/zinc/85/30/34/573853034.db2.gz HADWKQHUEYQKIO-ZCFIWIBFSA-N 0 0 162.185 0.211 10 0 ACAERN OCCCCCCn1nncc1CO 393653193 573853049 /nfs/dbraw/zinc/85/30/49/573853049.db2.gz BOCAGZVFHJQYOT-UHFFFAOYSA-N 0 0 199.254 0.323 10 0 ACAERN CC(C)(C)[C@@]1(O)C[C@H]1CO 238165983 573853066 /nfs/dbraw/zinc/85/30/66/573853066.db2.gz CHVWBNQCMQTHIY-POYBYMJQSA-N 0 0 144.214 0.776 10 0 ACAERN CC(C)C[C@@H](C)OCC(N)=O 43639390 573853075 /nfs/dbraw/zinc/85/30/75/573853075.db2.gz ZWSUIQDKHLHJEB-SSDOTTSWSA-N 0 0 159.229 0.923 10 0 ACAERN COC(=O)C(=O)c1c[nH]c(C=O)c1 238360136 573853096 /nfs/dbraw/zinc/85/30/96/573853096.db2.gz VWZOWKFCSZDXBP-UHFFFAOYSA-N 0 0 181.147 0.183 10 0 ACAERN CC(=O)OC[C@H]1CC[C@H](O)O1 238166379 573853097 /nfs/dbraw/zinc/85/30/97/573853097.db2.gz IHUMPBUOGQXQKT-RNFRBKRXSA-N 0 0 160.169 0.047 10 0 ACAERN COc1cccc([C@@H](N)NN)c1 259211797 573853102 /nfs/dbraw/zinc/85/31/02/573853102.db2.gz DWRMGMOMWULCMG-QMMMGPOBSA-N 0 0 167.212 0.116 10 0 ACAERN Cc1noc2c1C(=O)C[C@H](CO)C2 238530903 573853126 /nfs/dbraw/zinc/85/31/26/573853126.db2.gz DBIQVWJHXHAAPB-LURJTMIESA-N 0 0 181.191 0.720 10 0 ACAERN Cn1nc(Cl)nc1-n1ccnc1 238541416 573853159 /nfs/dbraw/zinc/85/31/59/573853159.db2.gz MGCHXNXSLOZGJY-UHFFFAOYSA-N 0 0 183.602 0.654 10 0 ACAERN CCCc1nncnc1NC 259212384 573853169 /nfs/dbraw/zinc/85/31/69/573853169.db2.gz NVHBIVAAMZLVHV-UHFFFAOYSA-N 0 0 152.201 0.866 10 0 ACAERN CNC(=O)NC[C@H]1CCC[C@H]1CO 125265403 573853175 /nfs/dbraw/zinc/85/31/75/573853175.db2.gz MQEXPUXRZJFBKH-SFYZADRCSA-N 0 0 186.255 0.324 10 0 ACAERN O=C1CC2(CCCC2)ON1CCCO 257887655 573853180 /nfs/dbraw/zinc/85/31/80/573853180.db2.gz SYDBMDGLCFLGED-UHFFFAOYSA-N 0 0 199.250 0.846 10 0 ACAERN Cc1ncc(CS(C)(=O)=O)n1C 258154012 573853184 /nfs/dbraw/zinc/85/31/84/573853184.db2.gz LJJNUVSJECWFFU-UHFFFAOYSA-N 0 0 188.252 0.273 10 0 ACAERN C[C@H](Oc1ccccc1C[NH3+])C(=O)[O-] 43623353 573853186 /nfs/dbraw/zinc/85/31/86/573853186.db2.gz RBBHXZJLMRYABK-ZETCQYMHSA-N 0 0 195.218 0.997 10 0 ACAERN CCCC1(O)CN(C(=O)NC)C1 125267088 573853193 /nfs/dbraw/zinc/85/31/93/573853193.db2.gz BNLYPEWGFRUCEC-UHFFFAOYSA-N 0 0 172.228 0.173 10 0 ACAERN O=S1(=O)CCC([C@@H](F)CO)CC1 257887540 573853194 /nfs/dbraw/zinc/85/31/94/573853194.db2.gz WNZBWXFKYXEDMV-ZETCQYMHSA-N 0 0 196.243 0.142 10 0 ACAERN CC(C)S(=O)(=O)CCCCCO 78219541 573853222 /nfs/dbraw/zinc/85/32/22/573853222.db2.gz FRENPPDBSKVNSH-UHFFFAOYSA-N 0 0 194.296 0.972 10 0 ACAERN CC1(C)OC(=O)C[C@H]1CCC(N)=O 238166245 573853247 /nfs/dbraw/zinc/85/32/47/573853247.db2.gz NPZDVLRRIMTMRS-ZCFIWIBFSA-N 0 0 185.223 0.594 10 0 ACAERN [NH3+]CC[C@@H]1CC[C@H]1C(=O)[O-] 258437125 573853277 /nfs/dbraw/zinc/85/32/77/573853277.db2.gz DRQRQOZXQBUAHD-NTSWFWBYSA-N 0 0 143.186 0.446 10 0 ACAERN NNc1c2c(cc3c1OCC3)OCC2 259212453 573853297 /nfs/dbraw/zinc/85/32/97/573853297.db2.gz BQFPTSFNBOTNOB-UHFFFAOYSA-N 0 0 192.218 0.842 10 0 ACAERN NC(=O)[C@@H]1OC(=O)Cc2ccccc21 238539726 573853306 /nfs/dbraw/zinc/85/33/06/573853306.db2.gz UJOZCYQEFVUWHD-SECBINFHSA-N 0 0 191.186 0.312 10 0 ACAERN C[C@]1(CN2CC(=O)CC2=O)CCCO1 87254417 573853308 /nfs/dbraw/zinc/85/33/08/573853308.db2.gz AKZDUFXHLXBCMB-SNVBAGLBSA-N 0 0 197.234 0.357 10 0 ACAERN CC[C@@H](C)Cc1nnc2n1CCNC2 101218785 573853309 /nfs/dbraw/zinc/85/33/09/573853309.db2.gz BCUMDUVTHVYBMW-MRVPVSSYSA-N 0 0 194.282 0.970 10 0 ACAERN CC/C=C(\C)C(=O)N[C@@H](C)C(N)=O 308454525 573853330 /nfs/dbraw/zinc/85/33/30/573853330.db2.gz FRNGRHWACMKRRB-XPPMVYLVSA-N 0 0 184.239 0.333 10 0 ACAERN Cn1ccc(CN[C@@H]2COC[C@@H]2F)n1 585297992 573853345 /nfs/dbraw/zinc/85/33/45/573853345.db2.gz NPGNGGIBAVWOHN-DTWKUNHWSA-N 0 0 199.229 0.247 10 0 ACAERN CC1(O)CN(c2nncs2)C1 84355470 573855180 /nfs/dbraw/zinc/85/51/80/573855180.db2.gz BMOQOGQIUMTMPD-UHFFFAOYSA-N 0 0 171.225 0.109 10 0 ACAERN COC(=O)[C@@H](C)OC[C@@H]1CCOC1 43626300 573855191 /nfs/dbraw/zinc/85/51/91/573855191.db2.gz RBTXQKXVZHKVMK-HTQZYQBOSA-N 0 0 188.223 0.601 10 0 ACAERN COCCC(=O)C1=C(O)CCC1 43651279 573855197 /nfs/dbraw/zinc/85/51/97/573855197.db2.gz QWDOYTQSURQHEY-SSDOTTSWSA-N 0 0 170.208 0.961 10 0 ACAERN CCOC(=O)/C=C\c1nnc(C)n1C 308455009 573855208 /nfs/dbraw/zinc/85/52/08/573855208.db2.gz VWXAEFWGYVYCHZ-WAYWQWQTSA-N 0 0 195.222 0.700 10 0 ACAERN CC(C)[C@H]1CN=NC(=S)N1 238167008 573854555 /nfs/dbraw/zinc/85/45/55/573854555.db2.gz PLEXFZNCBGBWDR-RXMQYKEDSA-N 0 0 157.242 0.475 10 0 ACAERN CC1(C)OC(=O)C[C@H]1CO 238166280 573854581 /nfs/dbraw/zinc/85/45/81/573854581.db2.gz TUENLDGUZAHCSH-YFKPBYRVSA-N 0 0 144.170 0.320 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cc(F)ccc1C=O 258155368 573854590 /nfs/dbraw/zinc/85/45/90/573854590.db2.gz UMCOTXYUBDPQME-MRVPVSSYSA-N 0 0 197.165 0.723 10 0 ACAERN CCC1(O)CN(Cc2nnc(C)o2)C1 84359289 573854591 /nfs/dbraw/zinc/85/45/91/573854591.db2.gz SOTINTHNXQNODI-UHFFFAOYSA-N 0 0 197.238 0.335 10 0 ACAERN O=S1(=O)CCC([C@H](F)CO)CC1 257887539 573854600 /nfs/dbraw/zinc/85/46/00/573854600.db2.gz WNZBWXFKYXEDMV-SSDOTTSWSA-N 0 0 196.243 0.142 10 0 ACAERN CC1(O)CN(C[C@H]2CCCO2)C1 84356058 573854601 /nfs/dbraw/zinc/85/46/01/573854601.db2.gz AJOCKPDREPOIQT-MRVPVSSYSA-N 0 0 171.240 0.232 10 0 ACAERN O=C([O-])c1c[nH]c(C[NH2+]C2CCC2)n1 257887565 573854612 /nfs/dbraw/zinc/85/46/12/573854612.db2.gz LLKNBJVZFMKGHF-UHFFFAOYSA-N 0 0 195.222 0.750 10 0 ACAERN CC/C=C(/C)C(=O)N[C@@H](C)C(N)=O 308454522 573854642 /nfs/dbraw/zinc/85/46/42/573854642.db2.gz FRNGRHWACMKRRB-RBSILHGTSA-N 0 0 184.239 0.333 10 0 ACAERN CC(C)C[C@H]1CN(C#N)C(=O)N1 259212153 573854663 /nfs/dbraw/zinc/85/46/63/573854663.db2.gz BOVDFRBONJTYBJ-ZETCQYMHSA-N 0 0 167.212 0.907 10 0 ACAERN Cc1nccnc1N(C)[C@H]1CC[C@H]1O 585297890 573855248 /nfs/dbraw/zinc/85/52/48/573855248.db2.gz LTKXIEDCRHBGPY-DTWKUNHWSA-N 0 0 193.250 0.745 10 0 ACAERN Cc1nc2nccc-2c2nn[nH]n12 238542738 573854679 /nfs/dbraw/zinc/85/46/79/573854679.db2.gz MATYKSLVFAATSC-UHFFFAOYSA-N 0 0 174.167 0.309 10 0 ACAERN COC(=O)[C@@H](C)OC1CCOCC1 43626276 573854700 /nfs/dbraw/zinc/85/47/00/573854700.db2.gz LUOQOWYODJHPIH-SSDOTTSWSA-N 0 0 188.223 0.744 10 0 ACAERN Cc1cc2c(c(=O)[nH]1)NC(=O)CC2 238541783 573854748 /nfs/dbraw/zinc/85/47/48/573854748.db2.gz WYVWLONGLJUCEX-UHFFFAOYSA-N 0 0 178.191 0.568 10 0 ACAERN CCC1(O)CN(C(=O)NC(C)C)C1 84358624 573854803 /nfs/dbraw/zinc/85/48/03/573854803.db2.gz RFELIXTZVNFWDG-UHFFFAOYSA-N 0 0 186.255 0.561 10 0 ACAERN NC(=O)CN(Cc1ccccc1)N=O 238542268 573854815 /nfs/dbraw/zinc/85/48/15/573854815.db2.gz UWTDCPDFQSMICY-UHFFFAOYSA-N 0 0 193.206 0.655 10 0 ACAERN F[C@H]1COC[C@@H]1NCc1cocn1 585298057 573854827 /nfs/dbraw/zinc/85/48/27/573854827.db2.gz OOYMURHWUZQATQ-YUMQZZPRSA-N 0 0 186.186 0.501 10 0 ACAERN COCCCO[C@H](C)C(=O)OC 43626235 573854934 /nfs/dbraw/zinc/85/49/34/573854934.db2.gz BAYDVULHFMINRV-SSDOTTSWSA-N 0 0 176.212 0.601 10 0 ACAERN COc1ncnc2c1NC[C@@H](C)N2 87260527 573854935 /nfs/dbraw/zinc/85/49/35/573854935.db2.gz OENPGMKDZZWSOO-RXMQYKEDSA-N 0 0 180.211 0.711 10 0 ACAERN CCC1(O)CN(c2ccncn2)C1 84358922 573854981 /nfs/dbraw/zinc/85/49/81/573854981.db2.gz JTRRPAAQXAPXPF-UHFFFAOYSA-N 0 0 179.223 0.438 10 0 ACAERN CCOC[C@H](O)CCCO 101241538 573854985 /nfs/dbraw/zinc/85/49/85/573854985.db2.gz QTEJNUXNRFQNAO-SSDOTTSWSA-N 0 0 148.202 0.156 10 0 ACAERN Cc1ccn([C@@H]2CC[C@@H]2O)n1 585298830 573855045 /nfs/dbraw/zinc/85/50/45/573855045.db2.gz MHSYIUHDEOAYBG-SFYZADRCSA-N 0 0 152.197 0.887 10 0 ACAERN C/C=C/C(=O)N1CC(O)(CC)C1 84358065 573855048 /nfs/dbraw/zinc/85/50/48/573855048.db2.gz FMDROLAFBVFQGT-HWKANZROSA-N 0 0 169.224 0.546 10 0 ACAERN CCC1(O)CN([C@H]2CCOC2)C1 84359627 573855077 /nfs/dbraw/zinc/85/50/77/573855077.db2.gz JYJCRCOHICMBJN-QMMMGPOBSA-N 0 0 171.240 0.232 10 0 ACAERN COC(=O)[C@@H](C)OC[C@H]1CCOC1 43626303 573855082 /nfs/dbraw/zinc/85/50/82/573855082.db2.gz RBTXQKXVZHKVMK-SFYZADRCSA-N 0 0 188.223 0.601 10 0 ACAERN CC(C)[C@H]1C[C@@H](C)C(=O)NC1=O 238166307 573855133 /nfs/dbraw/zinc/85/51/33/573855133.db2.gz OLIDTFMQIFAQTB-RNFRBKRXSA-N 0 0 169.224 0.941 10 0 ACAERN Cn1[nH]c(N)c(CC(C)(C)O)c1=O 238542211 573855140 /nfs/dbraw/zinc/85/51/40/573855140.db2.gz YYGVYNHMXIWPBK-UHFFFAOYSA-N 0 0 185.227 0.021 10 0 ACAERN C[C@@H](Oc1cccc(C[NH3+])c1)C(=O)[O-] 43623368 573855166 /nfs/dbraw/zinc/85/51/66/573855166.db2.gz ZWRPEZGHLBNPBE-SSDOTTSWSA-N 0 0 195.218 0.997 10 0 ACAERN CCCN1CC[C@H](O)CC1=O 259575025 573855169 /nfs/dbraw/zinc/85/51/69/573855169.db2.gz YVGOTNHHAPJSME-ZETCQYMHSA-N 0 0 157.213 0.380 10 0 ACAERN C[C@]1(CN2CC(=O)NC2=O)CCCO1 87260290 573855170 /nfs/dbraw/zinc/85/51/70/573855170.db2.gz MRSNNABDPJIINH-SECBINFHSA-N 0 0 198.222 0.107 10 0 ACAERN CC(C)C[C@H]1NC(=O)[C@]1(C)O 238153916 573856276 /nfs/dbraw/zinc/85/62/76/573856276.db2.gz KZAPCZVLBPMQLI-HTRCEHHLSA-N 0 0 157.213 0.282 10 0 ACAERN CC1(C)CC[N@H+](C[C@H]2COCCN2)C1 87255132 573856277 /nfs/dbraw/zinc/85/62/77/573856277.db2.gz ZOFJQBHMMDAURS-JTQLQIEISA-N 0 0 198.310 0.707 10 0 ACAERN CC(=O)c1c[nH]c(=O)cc1O 238153890 573856298 /nfs/dbraw/zinc/85/62/98/573856298.db2.gz PDVGUCOJESCEIX-UHFFFAOYSA-N 0 0 153.137 0.695 10 0 ACAERN O=C1N[C@H](C[C@@H]2CCOC2)CO1 258155808 573856307 /nfs/dbraw/zinc/85/63/07/573856307.db2.gz DMFFHZBDVVQNHL-NKWVEPMBSA-N 0 0 171.196 0.521 10 0 ACAERN CCCC1(O)CN(c2nncs2)C1 84362958 573856317 /nfs/dbraw/zinc/85/63/17/573856317.db2.gz OXORUWBBHVKMQO-UHFFFAOYSA-N 0 0 199.279 0.889 10 0 ACAERN Cc1nc2ncnc-2c(N)n1C 238542890 573856327 /nfs/dbraw/zinc/85/63/27/573856327.db2.gz VHSHUHBFSGQDDX-UHFFFAOYSA-N 0 0 163.184 0.084 10 0 ACAERN CCOC(CC[C@H](O)CO)OCC 205340729 573856336 /nfs/dbraw/zinc/85/63/36/573856336.db2.gz QNORZCDESUNJJY-QMMMGPOBSA-N 0 0 192.255 0.519 10 0 ACAERN COc1ncnc2c1NC[C@H](C)N2 87260530 573856338 /nfs/dbraw/zinc/85/63/38/573856338.db2.gz OENPGMKDZZWSOO-YFKPBYRVSA-N 0 0 180.211 0.711 10 0 ACAERN CC(C)(C)[C@@]1(O)C[C@@H]1CO 238165957 573856962 /nfs/dbraw/zinc/85/69/62/573856962.db2.gz CHVWBNQCMQTHIY-HTRCEHHLSA-N 0 0 144.214 0.776 10 0 ACAERN C[C@]1(CN2C[C@@H](O)CC2=O)CCCO1 87259582 573856365 /nfs/dbraw/zinc/85/63/65/573856365.db2.gz ZNCUJGWVZSISOA-WCBMZHEXSA-N 0 0 199.250 0.149 10 0 ACAERN NNCNc1ccc2c(c1)CCO2 258969295 573856372 /nfs/dbraw/zinc/85/63/72/573856372.db2.gz BLMMXJJJGGKTBC-UHFFFAOYSA-N 0 0 179.223 0.454 10 0 ACAERN CC[C@H](O)C(=O)N[C@H](C)CCOC 308456884 573856373 /nfs/dbraw/zinc/85/63/73/573856373.db2.gz GFUYLAFHEKEWRF-SFYZADRCSA-N 0 0 189.255 0.299 10 0 ACAERN CC[C@@H](C)C1(O)COC1 84327332 573856399 /nfs/dbraw/zinc/85/63/99/573856399.db2.gz MYKRPMQLNXDPPM-ZCFIWIBFSA-N 0 0 130.187 0.794 10 0 ACAERN CC(=O)N(C)c1ccc(N)nc1 259213384 573856411 /nfs/dbraw/zinc/85/64/11/573856411.db2.gz QJOWHZHQONOSGO-UHFFFAOYSA-N 0 0 165.196 0.647 10 0 ACAERN Cc1cncc(N)c1C(N)=O 238542181 573856427 /nfs/dbraw/zinc/85/64/27/573856427.db2.gz ANXYZFBWDUZMCN-UHFFFAOYSA-N 0 0 151.169 0.071 10 0 ACAERN CCO[C@H](C)n1ccc(N)nc1=O 224728792 573856448 /nfs/dbraw/zinc/85/64/48/573856448.db2.gz UEELHBDYBLYVFN-ZCFIWIBFSA-N 0 0 183.211 0.381 10 0 ACAERN CC[C@H](CCS(C)(=O)=O)[C@@H](C)O 43657173 573856474 /nfs/dbraw/zinc/85/64/74/573856474.db2.gz WDCZKFXRBARMTM-HTQZYQBOSA-N 0 0 194.296 0.828 10 0 ACAERN C[C@]1(CNc2n[nH]c(N)n2)CCCO1 87260270 573856520 /nfs/dbraw/zinc/85/65/20/573856520.db2.gz YLFZZNRBJYOAQV-MRVPVSSYSA-N 0 0 197.242 0.368 10 0 ACAERN Nc1sncc1CO 257890067 573856621 /nfs/dbraw/zinc/85/66/21/573856621.db2.gz IVXYLDODVZLJDR-UHFFFAOYSA-N 0 0 130.172 0.218 10 0 ACAERN O=C([O-])[C@H]1C[C@H](C2CC2)CC[NH2+]1 258156948 573856632 /nfs/dbraw/zinc/85/66/32/573856632.db2.gz BGFZQHRJXFUKJE-HTQZYQBOSA-N 0 0 169.224 0.849 10 0 ACAERN CCCN1CC[C@@H](O)CC1=O 259575024 573856652 /nfs/dbraw/zinc/85/66/52/573856652.db2.gz YVGOTNHHAPJSME-SSDOTTSWSA-N 0 0 157.213 0.380 10 0 ACAERN CC(C)Nc1ncc(C(N)=O)c(=O)[nH]1 238166896 573856656 /nfs/dbraw/zinc/85/66/56/573856656.db2.gz NRONXQQYFAXFME-UHFFFAOYSA-N 0 0 196.210 0.101 10 0 ACAERN NC(=O)C1=NNN(c2ccccc2)C1 238542946 573856689 /nfs/dbraw/zinc/85/66/89/573856689.db2.gz YXTLKTLFIGFMLT-QMMMGPOBSA-N 0 0 190.206 0.728 10 0 ACAERN CCC1(O)CN(Cc2cnn(C)c2)C1 84360095 573856713 /nfs/dbraw/zinc/85/67/13/573856713.db2.gz ONXCVJUMVDHFJF-UHFFFAOYSA-N 0 0 195.266 0.377 10 0 ACAERN CC[C@H](OC)[NH+](C)C 79558026 573856717 /nfs/dbraw/zinc/85/67/17/573856717.db2.gz MCAWHDASPIOXKO-LURJTMIESA-N 0 0 117.192 0.931 10 0 ACAERN O=Cc1nc2c(cc1F)OCCO2 238543007 573856730 /nfs/dbraw/zinc/85/67/30/573856730.db2.gz COCMWAIPPYZTLR-UHFFFAOYSA-N 0 0 183.138 0.804 10 0 ACAERN CC(=O)OC[C@H]1CC[C@H]1CO 238166424 573856751 /nfs/dbraw/zinc/85/67/51/573856751.db2.gz ULMCYJQQTKKLOY-JGVFFNPUSA-N 0 0 158.197 0.568 10 0 ACAERN CC[C@@](O)(COC)Cc1cnn(C)n1 308456579 573856755 /nfs/dbraw/zinc/85/67/55/573856755.db2.gz BXXBSELQGAOLTK-VIFPVBQESA-N 0 0 199.254 0.145 10 0 ACAERN CC(=O)[C@@H]1CC[C@@]2(C)OC(=O)[C@@H]12 238166559 573856782 /nfs/dbraw/zinc/85/67/82/573856782.db2.gz SETIUMZBHPRLQX-LKEWCRSYSA-N 0 0 168.192 0.917 10 0 ACAERN O=C1N[C@@H](C[C@H]2CCOC2)CO1 258155814 573856847 /nfs/dbraw/zinc/85/68/47/573856847.db2.gz DMFFHZBDVVQNHL-RQJHMYQMSA-N 0 0 171.196 0.521 10 0 ACAERN OCCc1ccc2c(c1O)OCO2 258155593 573856866 /nfs/dbraw/zinc/85/68/66/573856866.db2.gz UQXXCMUBYPOSDV-UHFFFAOYSA-N 0 0 182.175 0.656 10 0 ACAERN CC(C)CN1C[C@@H]([C@@H]2CO2)CC1=O 238154569 573856895 /nfs/dbraw/zinc/85/68/95/573856895.db2.gz IIJNLGYYGHKBSB-IUCAKERBSA-N 0 0 183.251 0.890 10 0 ACAERN CC1=N[C@H](C(C)C)C(=O)NC1 238172708 573856921 /nfs/dbraw/zinc/85/69/21/573856921.db2.gz ZZMARLRFGLFJTB-SSDOTTSWSA-N 0 0 154.213 0.602 10 0 ACAERN COCCCc1nn(C)c(=O)[nH]1 257889946 573856923 /nfs/dbraw/zinc/85/69/23/573856923.db2.gz CKUWYRPBCRMGJS-UHFFFAOYSA-N 0 0 171.200 0.100 10 0 ACAERN COC[C@H](CO)[C@@H]1CCSC1 258156221 573856926 /nfs/dbraw/zinc/85/69/26/573856926.db2.gz NHHKWAWTPDQCGU-SFYZADRCSA-N 0 0 176.281 0.994 10 0 ACAERN CCC1(O)CN(Cc2cnccn2)C1 84360946 573856928 /nfs/dbraw/zinc/85/69/28/573856928.db2.gz UUBMTVRJLLNTBU-UHFFFAOYSA-N 0 0 193.250 0.433 10 0 ACAERN CC(=O)OC[C@@H](O)C(C)(C)C 238153580 573856929 /nfs/dbraw/zinc/85/69/29/573856929.db2.gz CANFFPFTDVQEHU-SSDOTTSWSA-N 0 0 160.213 0.957 10 0 ACAERN CCS(=O)(=O)CC[C@@H](C)[C@H](C)O 43658715 573856944 /nfs/dbraw/zinc/85/69/44/573856944.db2.gz FWYJSEDHKSHCGE-SFYZADRCSA-N 0 0 194.296 0.828 10 0 ACAERN Cc1cc([C@H](O)C[NH3+])cc(O)c1F 258157967 573856946 /nfs/dbraw/zinc/85/69/46/573856946.db2.gz UTLCZYDDGLUHDM-MRVPVSSYSA-N 0 0 185.198 0.832 10 0 ACAERN F[C@H]1COC[C@H]1NCc1cocn1 585298055 573856254 /nfs/dbraw/zinc/85/62/54/573856254.db2.gz OOYMURHWUZQATQ-JGVFFNPUSA-N 0 0 186.186 0.501 10 0 ACAERN CN1CCC2(C=CC(O)C=C2)CC1=O 197073235 573857057 /nfs/dbraw/zinc/85/70/57/573857057.db2.gz VWYKZEVUUWRUSW-UHFFFAOYSA-N 0 0 193.246 0.712 10 0 ACAERN Cc1nn(C)c2c1NCCCN2C 87262002 573857735 /nfs/dbraw/zinc/85/77/35/573857735.db2.gz KJIWWJAIRAIZQL-UHFFFAOYSA-N 0 0 180.255 0.980 10 0 ACAERN COCCNC(=O)[C@H]1OCC[C@H]1C 308456967 573857763 /nfs/dbraw/zinc/85/77/63/573857763.db2.gz GHURJZFBCNVXBU-SFYZADRCSA-N 0 0 187.239 0.174 10 0 ACAERN Cc1cnccc1C[C@@](C)([NH3+])C(=O)[O-] 238544279 573857108 /nfs/dbraw/zinc/85/71/08/573857108.db2.gz XZWBZUBMAXPDBS-SNVBAGLBSA-N 0 0 194.234 0.735 10 0 ACAERN CCCC1(O)CN(c2ncns2)C1 84362917 573857129 /nfs/dbraw/zinc/85/71/29/573857129.db2.gz LYUAQPMHYBEQFF-UHFFFAOYSA-N 0 0 199.279 0.889 10 0 ACAERN COCC(=O)OC[C@]1(F)CCOC1 308456852 573857130 /nfs/dbraw/zinc/85/71/30/573857130.db2.gz GDWCTARNRZMKSE-QMMMGPOBSA-N 0 0 192.186 0.305 10 0 ACAERN CCCC1(O)CN(c2cccnn2)C1 84363024 573857186 /nfs/dbraw/zinc/85/71/86/573857186.db2.gz ALTGZCFXYKYRRG-UHFFFAOYSA-N 0 0 193.250 0.828 10 0 ACAERN CCCC1(O)CN([C@H]2CCOC2=O)C1 84364020 573857201 /nfs/dbraw/zinc/85/72/01/573857201.db2.gz STRZXYZESCJGSF-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN OC1(Cc2ccccc2)COC1 84330156 573857273 /nfs/dbraw/zinc/85/72/73/573857273.db2.gz APBPZOHMGLJCCG-UHFFFAOYSA-N 0 0 164.204 0.990 10 0 ACAERN COC(=O)[C@@H]1CN(C(C)=O)C[C@@H]1C 87263277 573857285 /nfs/dbraw/zinc/85/72/85/573857285.db2.gz NQBQJHAMLQJKPC-POYBYMJQSA-N 0 0 185.223 0.274 10 0 ACAERN C[C@@H]([C@@H]1CCS(=O)(=O)C1)[C@@H](C)O 43658709 573857298 /nfs/dbraw/zinc/85/72/98/573857298.db2.gz QVSWXVVNJZWKKE-BWZBUEFSSA-N 0 0 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573864820 /nfs/dbraw/zinc/86/48/20/573864820.db2.gz XLKKQIJFIZSBOY-UHFFFAOYSA-N 0 0 194.234 0.299 10 0 ACAERN CCOC(=O)[C@@H](O)c1ccc(C)nc1 84379578 573864824 /nfs/dbraw/zinc/86/48/24/573864824.db2.gz ZBECKHCSSDELGP-VIFPVBQESA-N 0 0 195.218 0.987 10 0 ACAERN CC(C)CO[C@H]1C=CC(=O)N1 80059347 573871045 /nfs/dbraw/zinc/87/10/45/573871045.db2.gz QIIASOYEOLIZMQ-QMMMGPOBSA-N 0 0 155.197 0.671 10 0 ACAERN OCCCO[C@H]1CCCOC1 80020276 573871063 /nfs/dbraw/zinc/87/10/63/573871063.db2.gz SVZJESFYVLFNPU-QMMMGPOBSA-N 0 0 160.213 0.564 10 0 ACAERN Cc1ccc(NCO)o1 258978103 573871084 /nfs/dbraw/zinc/87/10/84/573871084.db2.gz WAHDVODXPNXGIM-UHFFFAOYSA-N 0 0 127.143 0.950 10 0 ACAERN CC(C)=C[C@@H]1NC(=O)O[C@@H]1CCO 238165072 573871149 /nfs/dbraw/zinc/87/11/49/573871149.db2.gz HCLXLOKRYSWTSY-JGVFFNPUSA-N 0 0 185.223 0.812 10 0 ACAERN COCC(=O)N[C@H](C)c1cc[nH]n1 308459362 573871158 /nfs/dbraw/zinc/87/11/58/573871158.db2.gz GZIOJJUJUBRWGK-ZCFIWIBFSA-N 0 0 183.211 0.233 10 0 ACAERN Cc1cc(NC(=O)OCCO)on1 235758836 573871225 /nfs/dbraw/zinc/87/12/25/573871225.db2.gz CPYKRGGIKROSRU-UHFFFAOYSA-N 0 0 186.167 0.524 10 0 ACAERN FC(F)(F)C1=NCCCN1 238555562 573871288 /nfs/dbraw/zinc/87/12/88/573871288.db2.gz JSLYYCRYSCTNKY-UHFFFAOYSA-N 0 0 152.119 0.941 10 0 ACAERN CC(C)[C@@H]1NC(=O)CCC1=O 238164952 573871309 /nfs/dbraw/zinc/87/13/09/573871309.db2.gz HLLIYPSVLLKLGK-QMMMGPOBSA-N 0 0 155.197 0.490 10 0 ACAERN C[C@H]1CN([C@H]2CC23CC3)C(=O)NC1=O 715364904 573871312 /nfs/dbraw/zinc/87/13/12/573871312.db2.gz RHMYHWFZPQQHRQ-BQBZGAKWSA-N 0 0 194.234 0.727 10 0 ACAERN CSc1nnc(CCCO)o1 259217143 573871339 /nfs/dbraw/zinc/87/13/39/573871339.db2.gz OCBKUEZSRCGYTP-UHFFFAOYSA-N 0 0 174.225 0.716 10 0 ACAERN Cn1nccc1C(=O)c1cc[nH]n1 238549742 573871353 /nfs/dbraw/zinc/87/13/53/573871353.db2.gz UNAJWVUVLUWVBR-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN NOC[C@@H](CO)c1cccc(F)c1 257889382 573871358 /nfs/dbraw/zinc/87/13/58/573871358.db2.gz NEQNDUJQYPRKII-MRVPVSSYSA-N 0 0 185.198 0.792 10 0 ACAERN 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/nfs/dbraw/zinc/87/22/37/573872237.db2.gz FCOKMOKANARSJR-GMSGAONNSA-N 0 0 194.234 0.946 10 0 ACAERN CCn1c(=O)c2cc(N)ccc2n1C 257889614 573872263 /nfs/dbraw/zinc/87/22/63/573872263.db2.gz WVBLYOBAKUTQGT-UHFFFAOYSA-N 0 0 191.234 0.942 10 0 ACAERN Cn1nc(Cl)cc1NC=O 238541370 573872284 /nfs/dbraw/zinc/87/22/84/573872284.db2.gz ABISWUXEKBPYPV-UHFFFAOYSA-N 0 0 159.576 0.642 10 0 ACAERN O=C1CC[C@@H](n2cccc2)C(=O)N1 84406168 573872321 /nfs/dbraw/zinc/87/23/21/573872321.db2.gz NMNDSRDTNZQUNR-SSDOTTSWSA-N 0 0 178.191 0.466 10 0 ACAERN Cn1c(C(F)(F)F)cc(N)cc1=O 257889651 573872322 /nfs/dbraw/zinc/87/23/22/573872322.db2.gz WVMPPNBLCMMGTN-UHFFFAOYSA-N 0 0 192.140 0.986 10 0 ACAERN C[C@H](c1ccoc1)N1CC([NH3+])C1 87290754 573872323 /nfs/dbraw/zinc/87/23/23/573872323.db2.gz YLFKWJSSPJWSNE-SSDOTTSWSA-N 0 0 166.224 0.984 10 0 ACAERN NC(=O)c1cccc2c1N[C@@H](CO)C2 238555641 573872392 /nfs/dbraw/zinc/87/23/92/573872392.db2.gz IKHSRHCDVHLIAV-SSDOTTSWSA-N 0 0 192.218 0.114 10 0 ACAERN CC(C)(NNc1ccccc1)C(N)=O 238165412 573872516 /nfs/dbraw/zinc/87/25/16/573872516.db2.gz ZXBJUGBKNBRJAV-UHFFFAOYSA-N 0 0 193.250 0.867 10 0 ACAERN CC(C)=C[C@]1(C)NC(=O)NC1=O 238172544 573872525 /nfs/dbraw/zinc/87/25/25/573872525.db2.gz HRMZUJSTKYVMKQ-QMMMGPOBSA-N 0 0 168.196 0.551 10 0 ACAERN CC(=O)[C@@H]1CCC[C@@](C)(O)O1 238164936 573872615 /nfs/dbraw/zinc/87/26/15/573872615.db2.gz VPKDWNALKWBTLX-YUMQZZPRSA-N 0 0 158.197 0.853 10 0 ACAERN COCCOC[C@H]1C[C@@H](O)CCO1 393567227 573872686 /nfs/dbraw/zinc/87/26/86/573872686.db2.gz VOAZSBQWSHFKTB-DTWKUNHWSA-N 0 0 190.239 0.189 10 0 ACAERN Cc1nc2c(nc1C)[C@H](O)NC(=O)N2 238541111 573872732 /nfs/dbraw/zinc/87/27/32/573872732.db2.gz DAQJEEMIDSNMBM-ZETCQYMHSA-N 0 0 194.194 0.219 10 0 ACAERN CC(C)=C[C@@H]1NC(=O)O[C@H]1CCO 238165101 573872750 /nfs/dbraw/zinc/87/27/50/573872750.db2.gz HCLXLOKRYSWTSY-YUMQZZPRSA-N 0 0 185.223 0.812 10 0 ACAERN CC(C)=C[C@@H]1NC(=O)[C@]1(C)O 238165203 573872758 /nfs/dbraw/zinc/87/27/58/573872758.db2.gz CXVURYSTVGHZAR-POYBYMJQSA-N 0 0 155.197 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VLPMKSACROANPK-QMMMGPOBSA-N 0 0 192.218 0.114 10 0 ACAERN COCCOC[C@H]1C[C@H](O)CCO1 393567232 573875402 /nfs/dbraw/zinc/87/54/02/573875402.db2.gz VOAZSBQWSHFKTB-RKDXNWHRSA-N 0 0 190.239 0.189 10 0 ACAERN NC(=O)[C@H](CF)NCc1ccccc1 238552502 573875404 /nfs/dbraw/zinc/87/54/04/573875404.db2.gz HKTLNSAOGSRDNJ-VIFPVBQESA-N 0 0 196.225 0.600 10 0 ACAERN CC(C)C[C@]1(C)NC(=O)N(N)C1=O 238164805 573875409 /nfs/dbraw/zinc/87/54/09/573875409.db2.gz UUAXCQAETZAFLN-QMMMGPOBSA-N 0 0 185.227 0.217 10 0 ACAERN COCC[C@H](C)NC(=O)[C@@H]1CCO1 308460843 573875421 /nfs/dbraw/zinc/87/54/21/573875421.db2.gz HKPRHINHQJURJL-YUMQZZPRSA-N 0 0 187.239 0.317 10 0 ACAERN CCC[C@@H](C(=O)[O-])n1cnc(C[NH3+])n1 211743329 573875523 /nfs/dbraw/zinc/87/55/23/573875523.db2.gz BTOYUIZXSDYJIF-LURJTMIESA-N 0 0 198.226 0.163 10 0 ACAERN CC(C)N(CO)N(C)C 238165200 573875527 /nfs/dbraw/zinc/87/55/27/573875527.db2.gz YFDNMDMQAJKDNX-UHFFFAOYSA-N 0 0 132.207 0.123 10 0 ACAERN Cn1cnc([C@@H](O)c2ccsn2)n1 714766784 573875541 /nfs/dbraw/zinc/87/55/41/573875541.db2.gz PMAOQCFEGKSCHT-LURJTMIESA-N 0 0 196.235 0.353 10 0 ACAERN CC1(O)CN(C(=O)NC2CCCC2)C1 87313383 573875559 /nfs/dbraw/zinc/87/55/59/573875559.db2.gz GCKYGLNEGYCAAV-UHFFFAOYSA-N 0 0 198.266 0.705 10 0 ACAERN CC1=NSC(C)(C)[C@H](O)N1 238172499 573875562 /nfs/dbraw/zinc/87/55/62/573875562.db2.gz YRMQYWKKBFUWJL-YFKPBYRVSA-N 0 0 160.242 0.753 10 0 ACAERN Cn1cc(-c2cncc(Cl)n2)nn1 92906024 573875629 /nfs/dbraw/zinc/87/56/29/573875629.db2.gz IXHAIXPPBACGID-UHFFFAOYSA-N 0 0 195.613 0.926 10 0 ACAERN C[C@H]1CCO[C@H]1C(=O)Cc1ncc[nH]1 122970857 573875642 /nfs/dbraw/zinc/87/56/42/573875642.db2.gz FCOKMOKANARSJR-OIBJUYFYSA-N 0 0 194.234 0.946 10 0 ACAERN Nc1n[nH]cc1C(=O)[C@H]1CCCOC1 225022161 573875654 /nfs/dbraw/zinc/87/56/54/573875654.db2.gz KDYOMZKRQFEHPW-LURJTMIESA-N 0 0 195.222 0.601 10 0 ACAERN CC(=O)[C@@H]1C[C@@H]2CC(=O)O[C@@H]2O1 238176043 573877178 /nfs/dbraw/zinc/87/71/78/573877178.db2.gz MTVNKZYSSSOQJV-CHKWXVPMSA-N 0 0 170.164 0.254 10 0 ACAERN CC(C)OCC[C@H](O)c1ncn(C)n1 714766647 573877185 /nfs/dbraw/zinc/87/71/85/573877185.db2.gz UXNYVAVHPHNPJW-QMMMGPOBSA-N 0 0 199.254 0.664 10 0 ACAERN CN[C@H](COC(C)C)c1cn(C)nn1 308460635 573877282 /nfs/dbraw/zinc/87/72/82/573877282.db2.gz GDFNEJSJFZLTKO-SECBINFHSA-N 0 0 198.270 0.501 10 0 ACAERN CC1(C)OC(=O)C[C@@H]1CCC(N)=O 238165812 573877283 /nfs/dbraw/zinc/87/72/83/573877283.db2.gz NPZDVLRRIMTMRS-LURJTMIESA-N 0 0 185.223 0.594 10 0 ACAERN CC1(C)CC(=O)CN1C(=O)NC1CC1 258980505 573877286 /nfs/dbraw/zinc/87/72/86/573877286.db2.gz AOVMDUTXBBRKOJ-UHFFFAOYSA-N 0 0 196.250 0.912 10 0 ACAERN CC[C@@](O)(c1ncn(C)n1)C1CC1 714764677 573877296 /nfs/dbraw/zinc/87/72/96/573877296.db2.gz HTJDHQOBXCFXNT-VIFPVBQESA-N 0 0 181.239 0.823 10 0 ACAERN O=C(NCCO)Oc1cccc(F)c1 258981516 573877302 /nfs/dbraw/zinc/87/73/02/573877302.db2.gz DWGIJOQJQQOGLM-UHFFFAOYSA-N 0 0 199.181 0.906 10 0 ACAERN CC(C)[N@H+](C)Cc1cc(N)n[nH]1 259218128 573877303 /nfs/dbraw/zinc/87/73/03/573877303.db2.gz MCZYEOQTLBRXRS-UHFFFAOYSA-N 0 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NRKFIMVUOFZDAZ-PHDIDXHHSA-N 0 0 132.159 0.130 10 0 ACAERN NC(=O)c1cccc2c1C[C@@H](CO)N2 238555803 573877482 /nfs/dbraw/zinc/87/74/82/573877482.db2.gz YOFDDXNZSHBYTM-LURJTMIESA-N 0 0 192.218 0.114 10 0 ACAERN Cc1ccnc(NC[C@@H](C)CO)n1 80118213 573877489 /nfs/dbraw/zinc/87/74/89/573877489.db2.gz SKNUGQYNWUHNMW-SSDOTTSWSA-N 0 0 181.239 0.825 10 0 ACAERN Cc1nc(N)cnc1F 238552106 573877492 /nfs/dbraw/zinc/87/74/92/573877492.db2.gz DAKAFMUYNHPPOX-UHFFFAOYSA-N 0 0 127.122 0.506 10 0 ACAERN CCO[C@H]1C[C@H]1c1nnc(NC)n1C 689998182 573877494 /nfs/dbraw/zinc/87/74/94/573877494.db2.gz CTPODATUTHZLQV-RQJHMYQMSA-N 0 0 196.254 0.749 10 0 ACAERN COC(=O)[C@H](C)CC(=O)N(C)OC 308460241 573877499 /nfs/dbraw/zinc/87/74/99/573877499.db2.gz HDBVYPRVESFXFZ-ZCFIWIBFSA-N 0 0 189.211 0.205 10 0 ACAERN NC(=O)c1ccc2c(c1)C[C@H](CO)N2 238551919 573877516 /nfs/dbraw/zinc/87/75/16/573877516.db2.gz POEKCDVSSRFZHJ-MRVPVSSYSA-N 0 0 192.218 0.114 10 0 ACAERN CC1=CS[C@@H]2CC(=O)N2[C@H]1C(N)=O 238175891 573877522 /nfs/dbraw/zinc/87/75/22/573877522.db2.gz WWONSSXAZAYUOE-RNFRBKRXSA-N 0 0 198.247 0.049 10 0 ACAERN CC(C)N1N=C([O-])C(C[NH3+])C1=O 257891769 573877563 /nfs/dbraw/zinc/87/75/63/573877563.db2.gz LGYKQVPZTDTJHQ-UHFFFAOYSA-N 0 0 171.200 0.334 10 0 ACAERN COCC[C@@H](C)NC(=O)[C@@H]1CCO1 308460842 573877574 /nfs/dbraw/zinc/87/75/74/573877574.db2.gz HKPRHINHQJURJL-SFYZADRCSA-N 0 0 187.239 0.317 10 0 ACAERN CC(C)(C)[NH2+][C@@H](CN)CC(=O)[O-] 257895701 573877581 /nfs/dbraw/zinc/87/75/81/573877581.db2.gz OBRNHIOPLNAEOZ-ZCFIWIBFSA-N 0 0 174.244 0.177 10 0 ACAERN NC(=O)c1ccc2c(c1)NCCC2=O 238551286 573877582 /nfs/dbraw/zinc/87/75/82/573877582.db2.gz NMZMSJDQQMEKBR-UHFFFAOYSA-N 0 0 190.202 0.784 10 0 ACAERN C[C@H]1[C@H](CO)CCN1C(=O)N(C)C 306348414 573877590 /nfs/dbraw/zinc/87/75/90/573877590.db2.gz TUPNKROAWJXLEE-YUMQZZPRSA-N 0 0 186.255 0.371 10 0 ACAERN O=C([O-])[C@H]1C[C@@H]1C[NH2+]Cc1ccc[nH]1 258980419 573877607 /nfs/dbraw/zinc/87/76/07/573877607.db2.gz XZNFCZHNQJDRPJ-APPZFPTMSA-N 0 0 194.234 0.825 10 0 ACAERN NC(=O)C[C@H]1C=CCC[C@H]1O 238555810 573877620 /nfs/dbraw/zinc/87/76/20/573877620.db2.gz XHRJHFWJKBYYAM-RNFRBKRXSA-N 0 0 155.197 0.189 10 0 ACAERN Cc1cscc1Cn1nnnc1N 87311610 573877623 /nfs/dbraw/zinc/87/76/23/573877623.db2.gz IKWSGCWVEBVZLR-UHFFFAOYSA-N 0 0 195.251 0.674 10 0 ACAERN CCO[C@H]1C[C@@H]1c1nnc(NC)n1C 689998176 573877624 /nfs/dbraw/zinc/87/76/24/573877624.db2.gz CTPODATUTHZLQV-BQBZGAKWSA-N 0 0 196.254 0.749 10 0 ACAERN NC(=O)c1ccc2c(c1)C=NC2 101704390 573877638 /nfs/dbraw/zinc/87/76/38/573877638.db2.gz AOHRVAMBSVMNPI-UHFFFAOYSA-N 0 0 160.176 0.718 10 0 ACAERN O=C1O[C@H]2CCC[C@H]2N1CCCO 257895831 573877641 /nfs/dbraw/zinc/87/76/41/573877641.db2.gz ODNKRGQBIZTOBQ-SFYZADRCSA-N 0 0 185.223 0.742 10 0 ACAERN CC(C)(C)[C@@]1(O)C=CNC1=O 238165734 573877651 /nfs/dbraw/zinc/87/76/51/573877651.db2.gz ZUXGRIJUUSSMHF-MRVPVSSYSA-N 0 0 155.197 0.407 10 0 ACAERN O=C([O-])[C@H]1C[C@H]1C[NH2+]Cc1ccc[nH]1 258980421 573877659 /nfs/dbraw/zinc/87/76/59/573877659.db2.gz XZNFCZHNQJDRPJ-CBAPKCEASA-N 0 0 194.234 0.825 10 0 ACAERN NC(=O)c1ccc2c(c1)C(=O)COC2 238551692 573877677 /nfs/dbraw/zinc/87/76/77/573877677.db2.gz XAGCSLRISUCLAQ-UHFFFAOYSA-N 0 0 191.186 0.498 10 0 ACAERN CC(C)(C)[C@]1(O)CC(=O)C(=O)O1 101726134 573877702 /nfs/dbraw/zinc/87/77/02/573877702.db2.gz LUUCVUYIHUNBJR-QMMMGPOBSA-N 0 0 172.180 0.237 10 0 ACAERN C[C@H](CO)CN1OC(C)(C)CC1=O 257895846 573877763 /nfs/dbraw/zinc/87/77/63/573877763.db2.gz ODRGGNZNSXAQEZ-ZETCQYMHSA-N 0 0 187.239 0.557 10 0 ACAERN O=CN(CO)OCc1ccccc1 101769442 573877767 /nfs/dbraw/zinc/87/77/67/573877767.db2.gz UHJQGINIPMPGOO-UHFFFAOYSA-N 0 0 181.191 0.526 10 0 ACAERN O=[S@@]1CCN[C@@H](c2ccoc2)C1 87307698 573877772 /nfs/dbraw/zinc/87/77/72/573877772.db2.gz XURBNIYBFVOQMN-PELKAZGASA-N 0 0 185.248 0.673 10 0 ACAERN CC1(C)CNC(=O)CC[C@H]1O 223700093 573877779 /nfs/dbraw/zinc/87/77/79/573877779.db2.gz MBVHUFDETLVHNE-ZCFIWIBFSA-N 0 0 157.213 0.284 10 0 ACAERN CC1(C)OC[C@@](C)(CO)N1O 238176528 573877791 /nfs/dbraw/zinc/87/77/91/573877791.db2.gz DYZBGRLNYKMPFQ-SSDOTTSWSA-N 0 0 161.201 0.195 10 0 ACAERN C[C@@]1(c2ccoc2)C[NH2+]C[C@H]1C(=O)[O-] 87307660 573877837 /nfs/dbraw/zinc/87/78/37/573877837.db2.gz YBZXYKDEVDQCBW-WPRPVWTQSA-N 0 0 195.218 0.841 10 0 ACAERN Cc1c(-c2c[nH]ccc2=O)noc1N 235759810 573877857 /nfs/dbraw/zinc/87/78/57/573877857.db2.gz HYQYDQQEJLOUPL-UHFFFAOYSA-N 0 0 191.190 0.921 10 0 ACAERN OCc1n[nH]nc1-c1ccc(O)cc1 258982169 573877861 /nfs/dbraw/zinc/87/78/61/573877861.db2.gz YRNXNMANENUPBS-UHFFFAOYSA-N 0 0 191.190 0.670 10 0 ACAERN Cc1c[nH]c(CS(C)(=O)=O)n1 257895685 573877867 /nfs/dbraw/zinc/87/78/67/573877867.db2.gz NGQZNFVMCJNMIW-UHFFFAOYSA-N 0 0 174.225 0.263 10 0 ACAERN NC(=O)c1ccc2c(c1)COCC2 238551540 573877901 /nfs/dbraw/zinc/87/79/01/573877901.db2.gz KWLODWHUZCZTPZ-UHFFFAOYSA-N 0 0 177.203 0.858 10 0 ACAERN O=C1CC[C@H]2CC(=O)[C@H]2C1 224723537 573877919 /nfs/dbraw/zinc/87/79/19/573877919.db2.gz MXBPHJXPFYFNAD-FSPLSTOPSA-N 0 0 138.166 0.945 10 0 ACAERN Cc1ccc([C@]2(CO)O[C@H]2O)c(O)c1 238551592 573877936 /nfs/dbraw/zinc/87/79/36/573877936.db2.gz XUGWTWPHVIUPKC-ZJUUUORDSA-N 0 0 196.202 0.237 10 0 ACAERN C[C@]1(c2ccoc2)C[NH2+]C[C@@H]1C(=O)[O-] 87307656 573877975 /nfs/dbraw/zinc/87/79/75/573877975.db2.gz YBZXYKDEVDQCBW-PSASIEDQSA-N 0 0 195.218 0.841 10 0 ACAERN Cn1cccc1C(=O)CCO 238552847 573879909 /nfs/dbraw/zinc/87/99/09/573879909.db2.gz NAOKOCYMBBUCNY-UHFFFAOYSA-N 0 0 153.181 0.590 10 0 ACAERN CN1CCn2nc(C=O)cc21 76578195 573879919 /nfs/dbraw/zinc/87/99/19/573879919.db2.gz RBQJQBXIPNTOLA-UHFFFAOYSA-N 0 0 151.169 0.145 10 0 ACAERN CCc1ncncc1C=O 76573416 573879937 /nfs/dbraw/zinc/87/99/37/573879937.db2.gz QUCOLBARSNWNFM-UHFFFAOYSA-N 0 0 136.154 0.852 10 0 ACAERN COCCCCC(C)(CO)CO 131453992 573879243 /nfs/dbraw/zinc/87/92/43/573879243.db2.gz MIVCQHVOYDSKEE-UHFFFAOYSA-N 0 0 176.256 0.794 10 0 ACAERN C=C=C[C@H](C)O 80170621 573879279 /nfs/dbraw/zinc/87/92/79/573879279.db2.gz PLGVAYDOTBLTET-YFKPBYRVSA-N 0 0 84.118 0.708 10 0 ACAERN Cc1cn2c(=O)[nH]c(=O)c(C)c2o1 238552702 573879321 /nfs/dbraw/zinc/87/93/21/573879321.db2.gz LKEBIYODEURALJ-UHFFFAOYSA-N 0 0 180.163 0.198 10 0 ACAERN Cc1cnc(=O)n2cc[nH]c12 238553545 573879369 /nfs/dbraw/zinc/87/93/69/573879369.db2.gz DTJYGLMMWFWYKP-UHFFFAOYSA-N 0 0 149.153 0.331 10 0 ACAERN c1ncc2nnoc2n1 45787364 573879370 /nfs/dbraw/zinc/87/93/70/573879370.db2.gz POSWMWNNGRNENE-UHFFFAOYSA-N 0 0 122.087 0.013 10 0 ACAERN CC(C)[C@]1(C)CC(=O)N(CCO)O1 257892472 573879371 /nfs/dbraw/zinc/87/93/71/573879371.db2.gz NOPYFFNGXNDCCQ-VIFPVBQESA-N 0 0 187.239 0.557 10 0 ACAERN CC1(C)C(=O)CC(C)(C)[C@@H](O)C1=O 238176230 573879372 /nfs/dbraw/zinc/87/93/72/573879372.db2.gz BKVCXCWYRTVTTP-ZETCQYMHSA-N 0 0 184.235 0.942 10 0 ACAERN CC(C)Cc1nc(CCO)no1 258171307 573879386 /nfs/dbraw/zinc/87/93/86/573879386.db2.gz XMUJKOQFOMFBFB-UHFFFAOYSA-N 0 0 170.212 0.803 10 0 ACAERN O=c1ncn(-c2cc(Cl)ncn2)[n-]1 238552610 573879389 /nfs/dbraw/zinc/87/93/89/573879389.db2.gz LZLWGCMYHRZCNE-UHFFFAOYSA-N 0 0 197.585 0.004 10 0 ACAERN Cc1ncnc2c(C)[nH]nc12 45787235 573879419 /nfs/dbraw/zinc/87/94/19/573879419.db2.gz LIEMSUXHRXSXSO-UHFFFAOYSA-N 0 0 148.169 0.970 10 0 ACAERN C/C=C/C(=O)NC[C@@H](O)COCC 393570068 573879423 /nfs/dbraw/zinc/87/94/23/573879423.db2.gz UZRSQPMVZHFLOD-RYEJSQLPSA-N 0 0 187.239 0.076 10 0 ACAERN C1=CN[C@@H]([C@H]2C=NC=CN2)C=N1 238553106 573879467 /nfs/dbraw/zinc/87/94/67/573879467.db2.gz BSJPTSMJTJYZHK-HTQZYQBOSA-N 0 0 162.196 0.014 10 0 ACAERN CO[C@@H](C)CNc1cnc(N)cn1 224722533 573879468 /nfs/dbraw/zinc/87/94/68/573879468.db2.gz XYXXFUUPEORVLI-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN CC(=O)[C@@H]1C[C@H]2CC(=O)O[C@@H]2O1 238176495 573879490 /nfs/dbraw/zinc/87/94/90/573879490.db2.gz MTVNKZYSSSOQJV-HAFWLYHUSA-N 0 0 170.164 0.254 10 0 ACAERN COC(=O)NCC[C@@H](C)O 80115596 573879527 /nfs/dbraw/zinc/87/95/27/573879527.db2.gz FDDDKQNGUHYMSN-RXMQYKEDSA-N 0 0 147.174 0.113 10 0 ACAERN COc1ccc(C)cc1CNCNN 258982062 573879561 /nfs/dbraw/zinc/87/95/61/573879561.db2.gz CNJJVNOIMCNCDN-UHFFFAOYSA-N 0 0 195.266 0.514 10 0 ACAERN CC(=O)N(C)[C@@H]1CO[C@H](C)C1 402119913 573879573 /nfs/dbraw/zinc/87/95/73/573879573.db2.gz GMZWKAXPZGYINY-SVRRBLITSA-N 0 0 157.213 0.642 10 0 ACAERN O=C1CC[C@@H]2CC(=O)[C@@H]2C1 224723582 573879595 /nfs/dbraw/zinc/87/95/95/573879595.db2.gz MXBPHJXPFYFNAD-IYSWYEEDSA-N 0 0 138.166 0.945 10 0 ACAERN CO[C@H](C)CNc1cncc(N)n1 224722790 573879600 /nfs/dbraw/zinc/87/96/00/573879600.db2.gz XKKDZYYLJJSERV-ZCFIWIBFSA-N 0 0 182.227 0.506 10 0 ACAERN Cc1nc(N)ncc1CC(N)=S 238553668 573879602 /nfs/dbraw/zinc/87/96/02/573879602.db2.gz FUKJNESUHFTJME-UHFFFAOYSA-N 0 0 182.252 0.196 10 0 ACAERN Nc1ccc([C@H]2NCCC2=O)cc1 257892439 573879608 /nfs/dbraw/zinc/87/96/08/573879608.db2.gz NNTGOHONAZBNSB-SNVBAGLBSA-N 0 0 176.219 0.872 10 0 ACAERN COC(=O)NCC[C@H](C)O 80115593 573879611 /nfs/dbraw/zinc/87/96/11/573879611.db2.gz FDDDKQNGUHYMSN-YFKPBYRVSA-N 0 0 147.174 0.113 10 0 ACAERN CC1=CS[C@@H]2CC(=O)N2[C@@H]1C(N)=O 238175840 573879613 /nfs/dbraw/zinc/87/96/13/573879613.db2.gz WWONSSXAZAYUOE-RQJHMYQMSA-N 0 0 198.247 0.049 10 0 ACAERN NC(=O)c1ccc2ncccc2c1N 238552767 573879622 /nfs/dbraw/zinc/87/96/22/573879622.db2.gz CFNLJCBZCMWIFP-UHFFFAOYSA-N 0 0 187.202 0.916 10 0 ACAERN Cc1c[nH]c(=O)n([Si](C)(C)C)c1=O 238553444 573879686 /nfs/dbraw/zinc/87/96/86/573879686.db2.gz FDBIVKLXZNLRTG-UHFFFAOYSA-N 0 0 198.298 0.528 10 0 ACAERN CCO[C@@H]1C[C@@H]1c1nnc(NC)n1C 689998178 573879721 /nfs/dbraw/zinc/87/97/21/573879721.db2.gz CTPODATUTHZLQV-NKWVEPMBSA-N 0 0 196.254 0.749 10 0 ACAERN CN1CCN(Cc2ncc(N)o2)CC1 257892567 573879740 /nfs/dbraw/zinc/87/97/40/573879740.db2.gz MMTOZGUPXSQVBK-UHFFFAOYSA-N 0 0 196.254 0.004 10 0 ACAERN Cc1nc(N)nc2snnc12 238553604 573879741 /nfs/dbraw/zinc/87/97/41/573879741.db2.gz ODXMPHLIRQQJMO-UHFFFAOYSA-N 0 0 167.197 0.372 10 0 ACAERN NC(=O)c1cccc(OC2CC2)n1 238553636 573879746 /nfs/dbraw/zinc/87/97/46/573879746.db2.gz YNAVHUDJVDWABN-UHFFFAOYSA-N 0 0 178.191 0.722 10 0 ACAERN Cc1cn2c(N)nnc2c(C)n1 238553665 573879771 /nfs/dbraw/zinc/87/97/71/573879771.db2.gz GNEJPDNKHIUDTF-UHFFFAOYSA-N 0 0 163.184 0.323 10 0 ACAERN c1nnc([C@H]2COCCN2)s1 257892509 573879792 /nfs/dbraw/zinc/87/97/92/573879792.db2.gz NQLOJOJJTCNEDE-RXMQYKEDSA-N 0 0 171.225 0.199 10 0 ACAERN Cc1nn(CCCCO)c(C)c1N 43445726 573879887 /nfs/dbraw/zinc/87/98/87/573879887.db2.gz KSLQFGHXMFRLDW-UHFFFAOYSA-N 0 0 183.255 0.855 10 0 ACAERN Cc1ccn([C@@H](C)CO)n1 76574333 573879896 /nfs/dbraw/zinc/87/98/96/573879896.db2.gz KRGMFLNXBFQVEQ-ZETCQYMHSA-N 0 0 140.186 0.745 10 0 ACAERN O=C([O-])[C@]1(CC2CC2)COCCC[NH2+]1 257891939 573880371 /nfs/dbraw/zinc/88/03/71/573880371.db2.gz UMQFQRQEMBYDJU-JTQLQIEISA-N 0 0 199.250 0.620 10 0 ACAERN OC[C@@H]1COC[C@H]1CCF 259218164 573880390 /nfs/dbraw/zinc/88/03/90/573880390.db2.gz JTWGRLRXFWOWGE-RNFRBKRXSA-N 0 0 148.177 0.601 10 0 ACAERN Cc1cccc(CN(C)C(N)=O)n1 87331078 573880433 /nfs/dbraw/zinc/88/04/33/573880433.db2.gz DUSNJBPAKLJASI-UHFFFAOYSA-N 0 0 179.223 0.901 10 0 ACAERN C1=CN2C=Nc3nc[nH]c3[C@H]2N1 238553550 573880446 /nfs/dbraw/zinc/88/04/46/573880446.db2.gz FNVOQDDZUYMSSJ-ZETCQYMHSA-N 0 0 161.168 0.458 10 0 ACAERN CC1CCC(NO)(C(N)=O)CC1 101688490 573880450 /nfs/dbraw/zinc/88/04/50/573880450.db2.gz ZNKZCHAMNIACML-UHFFFAOYSA-N 0 0 172.228 0.399 10 0 ACAERN C[C@H]1CCN(C)CC1=O 76571822 573880484 /nfs/dbraw/zinc/88/04/84/573880484.db2.gz GDLWONGRBLNGBJ-LURJTMIESA-N 0 0 127.187 0.527 10 0 ACAERN CC1CCC(C(N)=O)(C(N)=O)CC1 238177423 573880499 /nfs/dbraw/zinc/88/04/99/573880499.db2.gz TXWDNEKUHXFYAX-UHFFFAOYSA-N 0 0 184.239 0.154 10 0 ACAERN Cc1c[nH]c(=O)c(C)cc1=O 238552907 573880500 /nfs/dbraw/zinc/88/05/00/573880500.db2.gz AWNGVIZCSUMYGU-UHFFFAOYSA-N 0 0 151.165 0.352 10 0 ACAERN c1ncc(NC2COC2)o1 76574135 573880593 /nfs/dbraw/zinc/88/05/93/573880593.db2.gz STYFEHFFCHQCFP-UHFFFAOYSA-N 0 0 140.142 0.485 10 0 ACAERN CCCOCCC(=O)c1cn(C)nn1 393653556 573880605 /nfs/dbraw/zinc/88/06/05/573880605.db2.gz BSXSFTMTTSXVRV-UHFFFAOYSA-N 0 0 197.238 0.815 10 0 ACAERN CC(C)[C@H]1OC12C(=O)CCC2=O 238178525 573880612 /nfs/dbraw/zinc/88/06/12/573880612.db2.gz JWBMYXSESICHLZ-MRVPVSSYSA-N 0 0 168.192 0.712 10 0 ACAERN Nc1ccc([C@@H]2NCCC2=O)cc1 257892438 573880619 /nfs/dbraw/zinc/88/06/19/573880619.db2.gz NNTGOHONAZBNSB-JTQLQIEISA-N 0 0 176.219 0.872 10 0 ACAERN CC[NH2+]C1(C(=O)[O-])CC1 101768893 573880639 /nfs/dbraw/zinc/88/06/39/573880639.db2.gz ZLUYGIUXINVVHU-UHFFFAOYSA-N 0 0 129.159 0.213 10 0 ACAERN NCC(=O)c1cccc2oc(=O)[nH]c12 258171089 573880646 /nfs/dbraw/zinc/88/06/46/573880646.db2.gz VVADQUMXPNLSEQ-UHFFFAOYSA-N 0 0 192.174 0.675 10 0 ACAERN OC[C@@H]1COC[C@@H]1CCF 259218160 573880653 /nfs/dbraw/zinc/88/06/53/573880653.db2.gz JTWGRLRXFWOWGE-NKWVEPMBSA-N 0 0 148.177 0.601 10 0 ACAERN O=C1OCc2ccccc2C1=O 80086666 573880661 /nfs/dbraw/zinc/88/06/61/573880661.db2.gz MKEMRJQPBSGHQK-UHFFFAOYSA-N 0 0 162.144 0.926 10 0 ACAERN CC(C)On1ccnc1 238178318 573880673 /nfs/dbraw/zinc/88/06/73/573880673.db2.gz MZUMRJBMLPELFJ-UHFFFAOYSA-N 0 0 126.159 0.720 10 0 ACAERN C[C@@H]1[C@H](CO)CCN1C(=O)N(C)C 306348413 573880737 /nfs/dbraw/zinc/88/07/37/573880737.db2.gz TUPNKROAWJXLEE-SFYZADRCSA-N 0 0 186.255 0.371 10 0 ACAERN Cn1ncnc1-c1ncsc1N 238553439 573880761 /nfs/dbraw/zinc/88/07/61/573880761.db2.gz REWJQURZLDOKIG-UHFFFAOYSA-N 0 0 181.224 0.521 10 0 ACAERN Cc1ccnc(NCC[C@@H](C)O)n1 80119600 573880764 /nfs/dbraw/zinc/88/07/64/573880764.db2.gz YSQRKAPBVFFWIL-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN Cn1c(=O)oc2cc(CNN)ccc21 259579275 573880775 /nfs/dbraw/zinc/88/07/75/573880775.db2.gz ZCFQOEKICSJHBQ-UHFFFAOYSA-N 0 0 193.206 0.095 10 0 ACAERN C/C=C/[C@@H](C)C(N)=O 80126041 573880801 /nfs/dbraw/zinc/88/08/01/573880801.db2.gz CKDDMXSSWVFPGO-QLSVQJPWSA-N 0 0 113.160 0.684 10 0 ACAERN C[C@H](O)CC(C)(C)Cn1cnc(N)n1 393567634 573880815 /nfs/dbraw/zinc/88/08/15/573880815.db2.gz WVWWDNYSKLSIIH-ZETCQYMHSA-N 0 0 198.270 0.488 10 0 ACAERN CC(=O)[C@@H]1C=CC=N1 101707381 573880829 /nfs/dbraw/zinc/88/08/29/573880829.db2.gz XQYMJBBWSCHGOM-LURJTMIESA-N 0 0 109.128 0.585 10 0 ACAERN Cc1ccc(CCNCNN)cc1 258981929 573880851 /nfs/dbraw/zinc/88/08/51/573880851.db2.gz CLSCNFNHLKDCEB-UHFFFAOYSA-N 0 0 179.267 0.548 10 0 ACAERN Cc1nnn(C2CC2)c1N 258518861 573880862 /nfs/dbraw/zinc/88/08/62/573880862.db2.gz LZLYBPNLNZVUQQ-UHFFFAOYSA-N 0 0 138.174 0.504 10 0 ACAERN Cc1c(CO)cnn1-c1cccnn1 235759112 573880885 /nfs/dbraw/zinc/88/08/85/573880885.db2.gz FVBYAISKXLTVAE-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN NC(=O)[C@H](F)OC(F)(F)F 238553546 573880952 /nfs/dbraw/zinc/88/09/52/573880952.db2.gz BNSHNXJUQSPOAJ-PVQJCKRUSA-N 0 0 161.054 0.304 10 0 ACAERN [O-][n+]1onc2c(F)cccc21 258518977 573880980 /nfs/dbraw/zinc/88/09/80/573880980.db2.gz MAHFWOPMEHMBMG-UHFFFAOYSA-N 0 0 154.100 0.600 10 0 ACAERN O=C(c1cn[nH]n1)[C@@H]1CCCOC1 225029988 573880986 /nfs/dbraw/zinc/88/09/86/573880986.db2.gz AXYAVEYOMPEAHR-ZCFIWIBFSA-N 0 0 181.195 0.414 10 0 ACAERN CO[C@@]1(CC(=O)[O-])CC[N@@H+](C2CC2)C1 257891814 573881005 /nfs/dbraw/zinc/88/10/05/573881005.db2.gz UJQJSDNTAYRJBL-SNVBAGLBSA-N 0 0 199.250 0.714 10 0 ACAERN CCc1nc(C=O)cn1C 76573653 573881045 /nfs/dbraw/zinc/88/10/45/573881045.db2.gz SWFDEDYUWMBQDD-UHFFFAOYSA-N 0 0 138.170 0.795 10 0 ACAERN c1ccc(NC2COC2)nc1 76577995 573881051 /nfs/dbraw/zinc/88/10/51/573881051.db2.gz NRQCMTZJDLAXGD-UHFFFAOYSA-N 0 0 150.181 0.892 10 0 ACAERN C[C@@H](O)CC(C)(C)Cn1cnc(N)n1 393567632 573881059 /nfs/dbraw/zinc/88/10/59/573881059.db2.gz WVWWDNYSKLSIIH-SSDOTTSWSA-N 0 0 198.270 0.488 10 0 ACAERN OCc1cn2cc(Cl)cnc2n1 257895860 573881109 /nfs/dbraw/zinc/88/11/09/573881109.db2.gz ODXUMFZJABUQII-UHFFFAOYSA-N 0 0 183.598 0.875 10 0 ACAERN O=C([O-])c1cccc(NC2C[NH2+]C2)c1 84416781 573881123 /nfs/dbraw/zinc/88/11/23/573881123.db2.gz PEMHAJMRUHDVIG-UHFFFAOYSA-N 0 0 192.218 0.769 10 0 ACAERN CC(C)[C@@H]1N=C(CO)CO1 238178671 573883858 /nfs/dbraw/zinc/88/38/58/573883858.db2.gz KEZOSDLYINCYQK-SSDOTTSWSA-N 0 0 143.186 0.432 10 0 ACAERN O=C(NC1CC(O)C1)C1CC1 84423037 573883873 /nfs/dbraw/zinc/88/38/73/573883873.db2.gz NTYLOVFWIFSVIQ-UHFFFAOYSA-N 0 0 155.197 0.036 10 0 ACAERN COC(=O)[C@H](CO)c1ccccn1 258171920 573883902 /nfs/dbraw/zinc/88/39/02/573883902.db2.gz OCBYTAGZVLSHRC-SSDOTTSWSA-N 0 0 181.191 0.331 10 0 ACAERN NC(=O)C[C@@H]1CC[C@H]2CCC(=O)N21 238554228 573883909 /nfs/dbraw/zinc/88/39/09/573883909.db2.gz VQFSROSCXXXBSQ-BQBZGAKWSA-N 0 0 182.223 0.015 10 0 ACAERN O=Cc1n[nH]nc1-c1ccccc1O 257892861 573883921 /nfs/dbraw/zinc/88/39/21/573883921.db2.gz XLBJNHUBHLJAER-UHFFFAOYSA-N 0 0 189.174 0.990 10 0 ACAERN [NH3+]C[C@@H]1CCC[C@@H]1CC(=O)[O-] 238560748 573883930 /nfs/dbraw/zinc/88/39/30/573883930.db2.gz TUNLBPHJMOSJHU-RQJHMYQMSA-N 0 0 157.213 0.836 10 0 ACAERN Cc1cccc(C(N)=[NH2+])c1[O-] 80267214 573883932 /nfs/dbraw/zinc/88/39/32/573883932.db2.gz SIRMUEUGHQNIKB-UHFFFAOYSA-N 0 0 150.181 0.985 10 0 ACAERN O=C1NC[C@@H]2CCC[C@@H]2N1CCO 257893698 573883939 /nfs/dbraw/zinc/88/39/39/573883939.db2.gz NWKQSRKCPXCNIH-YUMQZZPRSA-N 0 0 184.239 0.173 10 0 ACAERN CCOc1cccc(C2(O)C[NH2+]C2)c1 87334113 573883242 /nfs/dbraw/zinc/88/32/42/573883242.db2.gz WPZUHNIPETZMIB-UHFFFAOYSA-N 0 0 193.246 0.876 10 0 ACAERN O=C(C[C@@H]1C=CCC1)NC1CC(O)C1 84422663 573883276 /nfs/dbraw/zinc/88/32/76/573883276.db2.gz YVMUKCCWHBPEKU-XNWIYYODSA-N 0 0 195.262 0.982 10 0 ACAERN Cc1ccc(C(=O)NC(N)=O)c(F)c1 87333248 573883295 /nfs/dbraw/zinc/88/32/95/573883295.db2.gz MBYFLKPVCUAEGB-UHFFFAOYSA-N 0 0 196.181 0.943 10 0 ACAERN C[C@H]1C[C@H]1NC(=O)c1ccncc1N 157980030 573883319 /nfs/dbraw/zinc/88/33/19/573883319.db2.gz AQDUBQLOXMIODK-IMTBSYHQSA-N 0 0 191.234 0.802 10 0 ACAERN Cc1ccc(C(=O)N(C)C)c(NN)c1 87332764 573883360 /nfs/dbraw/zinc/88/33/60/573883360.db2.gz IPVNHXLBTNSZLF-UHFFFAOYSA-N 0 0 193.250 0.982 10 0 ACAERN CC[C@@]1(C)CC(=O)N(CCO)O1 257892526 573883361 /nfs/dbraw/zinc/88/33/61/573883361.db2.gz NQSILVSLVOLNIK-QMMMGPOBSA-N 0 0 173.212 0.311 10 0 ACAERN CC(C)[C@@H]1[C@H](O)C[C@@H]([NH3+])c2nccn21 238177639 573883370 /nfs/dbraw/zinc/88/33/70/573883370.db2.gz JSNMDTNQDOUNCO-IWSPIJDZSA-N 0 0 195.266 0.845 10 0 ACAERN Cn1[nH]c(=O)c2ccc(C=O)cc21 257892440 573883430 /nfs/dbraw/zinc/88/34/30/573883430.db2.gz NNWCSNXCEWPEAW-UHFFFAOYSA-N 0 0 176.175 0.679 10 0 ACAERN O=C([O-])[C@@]1(CC2CC2)COCCC[NH2+]1 257891940 573883447 /nfs/dbraw/zinc/88/34/47/573883447.db2.gz UMQFQRQEMBYDJU-SNVBAGLBSA-N 0 0 199.250 0.620 10 0 ACAERN CC(C)N1CCCC(=O)C1=O 238177322 573883495 /nfs/dbraw/zinc/88/34/95/573883495.db2.gz VEKSHGWGKIOXNI-UHFFFAOYSA-N 0 0 155.197 0.586 10 0 ACAERN O=C(NC1CC(O)C1)c1cscn1 84423282 573883511 /nfs/dbraw/zinc/88/35/11/573883511.db2.gz WXWCOPDRDQPMBE-UHFFFAOYSA-N 0 0 198.247 0.396 10 0 ACAERN Cc1ccc(C(=O)NC2CC(O)C2)o1 84423014 573883538 /nfs/dbraw/zinc/88/35/38/573883538.db2.gz RSSWRQQOQYUPKY-UHFFFAOYSA-N 0 0 195.218 0.841 10 0 ACAERN CC(C)n1c(=O)[nH]c(=O)c2conc21 238177582 573883586 /nfs/dbraw/zinc/88/35/86/573883586.db2.gz WCKNPFMGKQDTQF-UHFFFAOYSA-N 0 0 195.178 0.259 10 0 ACAERN CC1(C)OC[C@H](O)[C@H](F)CO1 238178374 573883604 /nfs/dbraw/zinc/88/36/04/573883604.db2.gz VQSASEUNHAADDE-RITPCOANSA-N 0 0 164.176 0.468 10 0 ACAERN CC1=NC(C(C)C)C(=O)C(=O)N1 238178622 573883676 /nfs/dbraw/zinc/88/36/76/573883676.db2.gz QBLPACCYQYLTHF-UHFFFAOYSA-N 0 0 168.196 0.907 10 0 ACAERN CC(=O)[C@@H]1CCCCNC1=O 101948858 573883701 /nfs/dbraw/zinc/88/37/01/573883701.db2.gz ASTAFWNFKJWCLV-ZETCQYMHSA-N 0 0 155.197 0.492 10 0 ACAERN O=C(NC1CC(O)C1)[C@@H]1CCCOC1 84422716 573883705 /nfs/dbraw/zinc/88/37/05/573883705.db2.gz IIBGGXSUBROVNP-AFPNSQJFSA-N 0 0 199.250 0.053 10 0 ACAERN Cn1nnnc1-c1ccc(CO)s1 687948855 573883706 /nfs/dbraw/zinc/88/37/06/573883706.db2.gz MKFWOAQYPYBGHT-UHFFFAOYSA-N 0 0 196.235 0.431 10 0 ACAERN CCCC(=O)NC1CC(O)C1 84422234 573883710 /nfs/dbraw/zinc/88/37/10/573883710.db2.gz KZSSXNBBMSTVIM-UHFFFAOYSA-N 0 0 157.213 0.426 10 0 ACAERN CC(=O)O[C@@H]1C(=O)CC[C@@H]1C 80219467 573883714 /nfs/dbraw/zinc/88/37/14/573883714.db2.gz HOKQUDAEGNKOGB-XNCJUZBTSA-N 0 0 156.181 0.917 10 0 ACAERN CSCCCNc1n[nH]cc1C#N 393568154 573883728 /nfs/dbraw/zinc/88/37/28/573883728.db2.gz QHBVPMATCAQQTB-UHFFFAOYSA-N 0 0 196.279 0.868 10 0 ACAERN Cc1cccc(CN(C)C=O)n1 87333584 573883743 /nfs/dbraw/zinc/88/37/43/573883743.db2.gz YSFSQHSHTGCVGR-UHFFFAOYSA-N 0 0 164.208 0.978 10 0 ACAERN C[N@@H+]1CCC/C(=C\C(=O)[O-])C1 84426921 573883758 /nfs/dbraw/zinc/88/37/58/573883758.db2.gz UCGSWIOXSGIGFB-FNORWQNLSA-N 0 0 155.197 0.723 10 0 ACAERN C/C=C/C(=O)Nc1cnccn1 87333667 573883760 /nfs/dbraw/zinc/88/37/60/573883760.db2.gz PQUTVEPPFYJYPA-NSCUHMNNSA-N 0 0 163.180 0.991 10 0 ACAERN COc1ccccc1CN(C)CNN 259218771 573883773 /nfs/dbraw/zinc/88/37/73/573883773.db2.gz XQXWVBBUSFDPSQ-UHFFFAOYSA-N 0 0 195.266 0.548 10 0 ACAERN NC(=O)C[C@@H]1Cc2ccccc2[C@H]1O 238554311 573885214 /nfs/dbraw/zinc/88/52/14/573885214.db2.gz GTDCDMYHMONLCE-KWQFWETISA-N 0 0 191.230 0.768 10 0 ACAERN N#CNC(=N)NC1CCCC1 238555075 573885225 /nfs/dbraw/zinc/88/52/25/573885225.db2.gz SVTDEZFGJHRFAZ-UHFFFAOYSA-N 0 0 152.201 0.524 10 0 ACAERN CC(C)(C)NC(=O)C(=O)C(C)(C)O 225038924 573885265 /nfs/dbraw/zinc/88/52/65/573885265.db2.gz IHTVONCKAQKMTI-UHFFFAOYSA-N 0 0 187.239 0.241 10 0 ACAERN CCOC1CC(n2cnnc2CO)C1 233775067 573885269 /nfs/dbraw/zinc/88/52/69/573885269.db2.gz GQYHIWFUCFCDIJ-UHFFFAOYSA-N 0 0 197.238 0.510 10 0 ACAERN OC1CC(NCc2csnn2)C1 84421924 573885276 /nfs/dbraw/zinc/88/52/76/573885276.db2.gz KEPIAHXZODZFPR-UHFFFAOYSA-N 0 0 185.252 0.151 10 0 ACAERN CC(=O)N[C@H](CO)c1cccs1 259220810 573885286 /nfs/dbraw/zinc/88/52/86/573885286.db2.gz JHZTVCNWMLJKTI-SSDOTTSWSA-N 0 0 185.248 0.918 10 0 ACAERN CN(C)S(=O)(=O)c1ccc(N)o1 257892908 573885296 /nfs/dbraw/zinc/88/52/96/573885296.db2.gz XMKDZNWBCWUXJE-UHFFFAOYSA-N 0 0 190.224 0.112 10 0 ACAERN OCCCc1cn2c(n1)[C@@H](O)CCC2 258172675 573885306 /nfs/dbraw/zinc/88/53/06/573885306.db2.gz DZFDDVMTOVIHBG-VIFPVBQESA-N 0 0 196.250 0.635 10 0 ACAERN CC(C)=C1C=C(CO)C(=O)O1 238180243 573885307 /nfs/dbraw/zinc/88/53/07/573885307.db2.gz RDSSOICSQWDNHF-UHFFFAOYSA-N 0 0 154.165 0.756 10 0 ACAERN CC(C)OC(=O)[C@H](C)NC=O 238180359 573885320 /nfs/dbraw/zinc/88/53/20/573885320.db2.gz JHAVXXZRJMVJSV-LURJTMIESA-N 0 0 159.185 0.073 10 0 ACAERN Nc1nnc(C2CC(O)C2)s1 84421254 573885322 /nfs/dbraw/zinc/88/53/22/573885322.db2.gz KUMAVCANTVGHSD-UHFFFAOYSA-N 0 0 171.225 0.359 10 0 ACAERN Nc1cccnc1NC1CC(O)C1 84422061 573885358 /nfs/dbraw/zinc/88/53/58/573885358.db2.gz BVHBJADVVNNHDX-UHFFFAOYSA-N 0 0 179.223 0.599 10 0 ACAERN CC(=O)N[C@@H](CO)c1cccs1 259220813 573885359 /nfs/dbraw/zinc/88/53/59/573885359.db2.gz JHZTVCNWMLJKTI-ZETCQYMHSA-N 0 0 185.248 0.918 10 0 ACAERN CC(=O)[C@H]1CCCCNC1=O 101948863 573885361 /nfs/dbraw/zinc/88/53/61/573885361.db2.gz ASTAFWNFKJWCLV-SSDOTTSWSA-N 0 0 155.197 0.492 10 0 ACAERN O[C@H]1CCn2ncc(Cl)c2C1 257893473 573885363 /nfs/dbraw/zinc/88/53/63/573885363.db2.gz NSANFFLVPZOBAJ-YFKPBYRVSA-N 0 0 172.615 0.844 10 0 ACAERN [NH3+]Cc1nccn1-c1nccs1 87343359 573885365 /nfs/dbraw/zinc/88/53/65/573885365.db2.gz HBPXECIBNKDPHB-UHFFFAOYSA-N 0 0 180.236 0.788 10 0 ACAERN N#CNc1ncc2c(n1)OCC2 238554866 573885375 /nfs/dbraw/zinc/88/53/75/573885375.db2.gz PLDFMTLVFUGOSW-UHFFFAOYSA-N 0 0 162.152 0.304 10 0 ACAERN C=C1N[C@@H](C(F)(F)F)OC1=O 238555236 573885386 /nfs/dbraw/zinc/88/53/86/573885386.db2.gz CLNDQQTWTIEOMM-SCSAIBSYSA-N 0 0 167.086 0.535 10 0 ACAERN O=C(NC1CC(O)C1)[C@H]1CCCOC1 84422714 573885387 /nfs/dbraw/zinc/88/53/87/573885387.db2.gz IIBGGXSUBROVNP-UEJVZZJDSA-N 0 0 199.250 0.053 10 0 ACAERN O=c1ccnc(-c2ncc[nH]2)[nH]1 87339156 573885395 /nfs/dbraw/zinc/88/53/95/573885395.db2.gz CQASDVXTHGHOEU-UHFFFAOYSA-N 0 0 162.152 0.572 10 0 ACAERN Cc1cc(NC2COC2)n[nH]1 76589563 573885400 /nfs/dbraw/zinc/88/54/00/573885400.db2.gz YUXJXHIVXOWCLR-UHFFFAOYSA-N 0 0 153.185 0.529 10 0 ACAERN Cn1nnnc1[C@@H]1CCC[C@H](O)C1 687948849 573885432 /nfs/dbraw/zinc/88/54/32/573885432.db2.gz QCOCQZMXAPIGEF-RQJHMYQMSA-N 0 0 182.227 0.229 10 0 ACAERN Cc1nc2c(o1)CNC[C@@H]2O 76590005 573885441 /nfs/dbraw/zinc/88/54/41/573885441.db2.gz WSTBTBRHDJDWGZ-YFKPBYRVSA-N 0 0 154.169 0.120 10 0 ACAERN CC1(C)CC(=O)CCNC(=O)C1 238179690 573885446 /nfs/dbraw/zinc/88/54/46/573885446.db2.gz QFVNHQFRNIUBGU-UHFFFAOYSA-N 0 0 169.224 0.882 10 0 ACAERN [NH3+]Cc1cnc(-c2ncc[nH]2)s1 87342441 573885449 /nfs/dbraw/zinc/88/54/49/573885449.db2.gz BVRUKIFVJXITFA-UHFFFAOYSA-N 0 0 180.236 0.992 10 0 ACAERN Cc1nc(C2CC(O)C2)n[nH]1 84421316 573885451 /nfs/dbraw/zinc/88/54/51/573885451.db2.gz WVBHHUQFHWZWCR-UHFFFAOYSA-N 0 0 153.185 0.351 10 0 ACAERN CC1=C[C@@H]2NC(=O)NC(=O)[C@]12C 238179338 573885476 /nfs/dbraw/zinc/88/54/76/573885476.db2.gz RHJAHDYUIOGBBM-YLWLKBPMSA-N 0 0 166.180 0.161 10 0 ACAERN CCc1cc(N)nnc1C 84426107 573885483 /nfs/dbraw/zinc/88/54/83/573885483.db2.gz AIZZDGWEOFIDRK-UHFFFAOYSA-N 0 0 137.186 0.930 10 0 ACAERN NC(=O)C[C@@H]1CC[C@@H]2CCC(=O)N12 238554197 573885484 /nfs/dbraw/zinc/88/54/84/573885484.db2.gz VQFSROSCXXXBSQ-RQJHMYQMSA-N 0 0 182.223 0.015 10 0 ACAERN Cn1ccnc1[C@H](N)c1ncc[nH]1 87340576 573885916 /nfs/dbraw/zinc/88/59/16/573885916.db2.gz MBBLKUAGKVUXLL-ZCFIWIBFSA-N 0 0 177.211 0.191 10 0 ACAERN Cc1nc(=O)[nH]c(C)c1C=O 76589280 573885921 /nfs/dbraw/zinc/88/59/21/573885921.db2.gz KIHAIKJZUMYBSM-UHFFFAOYSA-N 0 0 152.153 0.199 10 0 ACAERN C[C@H](O)/C=C\c1cncnc1 394138636 573885511 /nfs/dbraw/zinc/88/55/11/573885511.db2.gz WDFADWQRDCOFQP-XDVGHUOJSA-N 0 0 150.181 0.871 10 0 ACAERN CCn1ccnc1[C@@H](N)c1ncc[nH]1 87340783 573885527 /nfs/dbraw/zinc/88/55/27/573885527.db2.gz PRYGTYLNEYOUIM-ZETCQYMHSA-N 0 0 191.238 0.674 10 0 ACAERN CO[C@H]1C[C@H]1C(=O)NC1(CO)CCC1 689894060 573885530 /nfs/dbraw/zinc/88/55/30/573885530.db2.gz RFYOBLICEOLVID-SFYZADRCSA-N 0 0 199.250 0.053 10 0 ACAERN CCCc1n[nH]c(C2CC(O)C2)n1 84421330 573885557 /nfs/dbraw/zinc/88/55/57/573885557.db2.gz MGIMFQBKTCLQHA-UHFFFAOYSA-N 0 0 181.239 0.996 10 0 ACAERN C[C@@H](O)/C=C\c1cncnc1 394138634 573885570 /nfs/dbraw/zinc/88/55/70/573885570.db2.gz WDFADWQRDCOFQP-SKRYNEFJSA-N 0 0 150.181 0.871 10 0 ACAERN CC(=O)O[C@@H]1C(=O)CC[C@H]1C 80219461 573885572 /nfs/dbraw/zinc/88/55/72/573885572.db2.gz HOKQUDAEGNKOGB-XRGYYRRGSA-N 0 0 156.181 0.917 10 0 ACAERN Cc1cc(=O)[nH]c(-c2ncc[nH]2)n1 87339147 573885580 /nfs/dbraw/zinc/88/55/80/573885580.db2.gz KQLFWHMLULJXNH-UHFFFAOYSA-N 0 0 176.179 0.881 10 0 ACAERN CC1(C)CC(=O)C[C@@H]1O 238180155 573885581 /nfs/dbraw/zinc/88/55/81/573885581.db2.gz QBXKCIPEJOWTGI-LURJTMIESA-N 0 0 128.171 0.736 10 0 ACAERN CC(=O)O[C@@H](CO)C(C)(C)C 238180333 573885602 /nfs/dbraw/zinc/88/56/02/573885602.db2.gz ICCMEEKUXPCEPM-ZETCQYMHSA-N 0 0 160.213 0.957 10 0 ACAERN O=Cc1noc(C[C@H]2CCCCO2)n1 257893039 573885610 /nfs/dbraw/zinc/88/56/10/573885610.db2.gz CQPNUQDESVPOSL-SSDOTTSWSA-N 0 0 196.206 0.994 10 0 ACAERN CCCNC(=O)NCC[C@@H](O)CC 131588912 573885612 /nfs/dbraw/zinc/88/56/12/573885612.db2.gz DZEGWBJOQPWJBX-QMMMGPOBSA-N 0 0 188.271 0.857 10 0 ACAERN CCCN1C(=O)CN[C@@H]1C 84426351 573885635 /nfs/dbraw/zinc/88/56/35/573885635.db2.gz VTYJOCCZURYQGR-LURJTMIESA-N 0 0 142.202 0.174 10 0 ACAERN N[C@H](c1cnccn1)c1ncc[nH]1 87340645 573885653 /nfs/dbraw/zinc/88/56/53/573885653.db2.gz NIWBVNQXVOYYKE-SSDOTTSWSA-N 0 0 175.195 0.248 10 0 ACAERN Cc1[nH]c(=O)ccc1[C@H]1CNC(=O)C1 238560757 573885661 /nfs/dbraw/zinc/88/56/61/573885661.db2.gz HYQWRTJLNIPWHC-SSDOTTSWSA-N 0 0 192.218 0.699 10 0 ACAERN CCOC(=O)C[C@@H](C)N(C)C=O 259577096 573885665 /nfs/dbraw/zinc/88/56/65/573885665.db2.gz FDFKDTNAUGZILI-SSDOTTSWSA-N 0 0 173.212 0.416 10 0 ACAERN O[C@H](c1ncc[nH]1)[C@H]1CCOC1 87339718 573885728 /nfs/dbraw/zinc/88/57/28/573885728.db2.gz VISPOTDKAWPFML-BQBZGAKWSA-N 0 0 168.196 0.480 10 0 ACAERN NC(=O)c1cccc2c1COCC2 238555317 573885733 /nfs/dbraw/zinc/88/57/33/573885733.db2.gz LOCKTSGIBXWBQG-UHFFFAOYSA-N 0 0 177.203 0.858 10 0 ACAERN CC[C@H]1[C@@H]2c3[nH]nc(C(N)=O)c3C[C@@H]21 144908849 573885739 /nfs/dbraw/zinc/88/57/39/573885739.db2.gz ZFIQNXWRHMFBCA-XAHCXIQSSA-N 0 0 191.234 0.804 10 0 ACAERN CC1(C)CNC(=O)CC[C@@H]1O 223700033 573885745 /nfs/dbraw/zinc/88/57/45/573885745.db2.gz MBVHUFDETLVHNE-LURJTMIESA-N 0 0 157.213 0.284 10 0 ACAERN CCn1nccc1[C@@H](N)c1ncc[nH]1 87340504 573885763 /nfs/dbraw/zinc/88/57/63/573885763.db2.gz DROFCBOHJMLQFS-MRVPVSSYSA-N 0 0 191.238 0.674 10 0 ACAERN Cn1cc(CC(=O)c2ncc[nH]2)cn1 87339548 573885815 /nfs/dbraw/zinc/88/58/15/573885815.db2.gz ZPSKPKMMFIVEQV-UHFFFAOYSA-N 0 0 190.206 0.569 10 0 ACAERN NC(=O)c1cccc2c1C(=O)COC2 238555504 573885821 /nfs/dbraw/zinc/88/58/21/573885821.db2.gz AOHQBQLKUJMWHJ-UHFFFAOYSA-N 0 0 191.186 0.498 10 0 ACAERN Cc1c[nH]c([C@@H]([NH3+])C(=O)[O-])c1 238554974 573885836 /nfs/dbraw/zinc/88/58/36/573885836.db2.gz NNWNZXZEIPKLQU-ZCFIWIBFSA-N 0 0 154.169 0.408 10 0 ACAERN O[C@H](c1ncc[nH]1)[C@@H]1CCOC1 87339713 573885837 /nfs/dbraw/zinc/88/58/37/573885837.db2.gz VISPOTDKAWPFML-RQJHMYQMSA-N 0 0 168.196 0.480 10 0 ACAERN C[C@@]1(CO)CN(C2CCC2)C(=O)CO1 258173341 573885839 /nfs/dbraw/zinc/88/58/39/573885839.db2.gz ZCPNBTFKRWOHDL-JTQLQIEISA-N 0 0 199.250 0.149 10 0 ACAERN CC1=C[C@@H]2NC(=O)NC(=O)[C@@]12C 238179357 573885848 /nfs/dbraw/zinc/88/58/48/573885848.db2.gz RHJAHDYUIOGBBM-XNCJUZBTSA-N 0 0 166.180 0.161 10 0 ACAERN CCCN1CN[C@H](C)C1=O 84426354 573885873 /nfs/dbraw/zinc/88/58/73/573885873.db2.gz MWPJBHJCXHEZNI-ZCFIWIBFSA-N 0 0 142.202 0.174 10 0 ACAERN Nc1c(C(=O)[O-])cnc2c1C[NH2+]CC2 257893940 573885889 /nfs/dbraw/zinc/88/58/89/573885889.db2.gz XSAUZRBNUSLONN-UHFFFAOYSA-N 0 0 193.206 0.008 10 0 ACAERN CC[C@H](C)N1C(=O)CN[C@H]1C 84427147 573890027 /nfs/dbraw/zinc/89/00/27/573890027.db2.gz OGKSCGOKIZGGBO-NKWVEPMBSA-N 0 0 156.229 0.563 10 0 ACAERN C[NH2+][C@@H](C)c1ncc[nH]1 87341617 573890028 /nfs/dbraw/zinc/89/00/28/573890028.db2.gz VRYSSZZYJHQDDA-YFKPBYRVSA-N 0 0 125.175 0.690 10 0 ACAERN CC(C)(C)[C@H](O)CC(N)=O 144965784 573890049 /nfs/dbraw/zinc/89/00/49/573890049.db2.gz SLDXJZYSZWTECX-RXMQYKEDSA-N 0 0 145.202 0.269 10 0 ACAERN NCC(=O)c1ccc(F)cc1C(=O)[O-] 258173783 573890054 /nfs/dbraw/zinc/89/00/54/573890054.db2.gz WBQYOHLLAJXXCN-UHFFFAOYSA-N 0 0 197.165 0.665 10 0 ACAERN [NH3+]C[C@@](CF)(C(=O)[O-])C1CCC1 257894783 573890058 /nfs/dbraw/zinc/89/00/58/573890058.db2.gz OAJLQBOGFFMHBG-MRVPVSSYSA-N 0 0 175.203 0.786 10 0 ACAERN O=C1NC(=O)[C@@H](c2ccsc2)N1 102132551 573890073 /nfs/dbraw/zinc/89/00/73/573890073.db2.gz XDHYEWMZMZUJDA-RXMQYKEDSA-N 0 0 182.204 0.629 10 0 ACAERN Cn1ccnc1CC(=O)c1ncc[nH]1 87339523 573890077 /nfs/dbraw/zinc/89/00/77/573890077.db2.gz SJTQEYHOBOYFOT-UHFFFAOYSA-N 0 0 190.206 0.569 10 0 ACAERN C[C@H](O)Cc1nc(-c2ncc[nH]2)no1 87344367 573890090 /nfs/dbraw/zinc/89/00/90/573890090.db2.gz SELPXVTWSTZYGV-YFKPBYRVSA-N 0 0 194.194 0.383 10 0 ACAERN CCC[NH2+][C@@H]1C[C@@H]1C(=O)[O-] 259223309 573890097 /nfs/dbraw/zinc/89/00/97/573890097.db2.gz KNKSOOUZTMFEDI-NTSWFWBYSA-N 0 0 143.186 0.459 10 0 ACAERN CC[C@]1(C)C[NH2+]C[C@@]1(F)C(=O)OC 642836147 573890098 /nfs/dbraw/zinc/89/00/98/573890098.db2.gz ZHMDAIVDYZIAAR-RKDXNWHRSA-N 0 0 189.230 0.887 10 0 ACAERN CN(N)C[C@@H](O)c1ccc(O)cc1 257894730 573890110 /nfs/dbraw/zinc/89/01/10/573890110.db2.gz NYBLVKDOHOESLR-SECBINFHSA-N 0 0 182.223 0.231 10 0 ACAERN CC(C)[C@H](O)C[C@@H](O)[C@H](O)C(C)C 215518522 573890113 /nfs/dbraw/zinc/89/01/13/573890113.db2.gz ZWSLQVYMFUDODX-OPRDCNLKSA-N 0 0 190.283 0.771 10 0 ACAERN C[C@@H]1NCC(=O)N1C1CCCC1 84429308 573890116 /nfs/dbraw/zinc/89/01/16/573890116.db2.gz JFNUVLOEBWCTIT-SSDOTTSWSA-N 0 0 168.240 0.707 10 0 ACAERN OC1CC(Nc2ccncn2)C1 84443624 573889415 /nfs/dbraw/zinc/88/94/15/573889415.db2.gz LWRYMDBORNQTBB-UHFFFAOYSA-N 0 0 165.196 0.412 10 0 ACAERN CCN(C)c1cc(NC#N)ncn1 258987041 573889441 /nfs/dbraw/zinc/88/94/41/573889441.db2.gz CYSXGGOBXDCCRO-UHFFFAOYSA-N 0 0 177.211 0.826 10 0 ACAERN CC(C)CN1CN[C@@H](C)C1=O 84427155 573889456 /nfs/dbraw/zinc/88/94/56/573889456.db2.gz BIJMYNZZWODKLQ-ZETCQYMHSA-N 0 0 156.229 0.420 10 0 ACAERN Cc1nccc(-n2ccnc2C[NH3+])n1 87343417 573889476 /nfs/dbraw/zinc/88/94/76/573889476.db2.gz HMYNGBBWYIYFND-UHFFFAOYSA-N 0 0 189.222 0.429 10 0 ACAERN O=C(CC1CC1)NC1CC(O)C1 84442803 573889510 /nfs/dbraw/zinc/88/95/10/573889510.db2.gz VXBPTKSGZKBRCX-UHFFFAOYSA-N 0 0 169.224 0.426 10 0 ACAERN C[C@@H](O)c1nc(-c2ncc[nH]2)no1 87344430 573889524 /nfs/dbraw/zinc/88/95/24/573889524.db2.gz MORJIVAQKYSGIE-SCSAIBSYSA-N 0 0 180.167 0.513 10 0 ACAERN O=C[C@@H](O)C(O)Cc1ccccc1 102224600 573889525 /nfs/dbraw/zinc/88/95/25/573889525.db2.gz FSDPQZPRLPFVLK-ABRRARGCSA-N 0 0 180.203 0.939 10 0 ACAERN CCC[NH2+][C@@H]1C[C@H]1C(=O)[O-] 259223311 573889536 /nfs/dbraw/zinc/88/95/36/573889536.db2.gz KNKSOOUZTMFEDI-PHDIDXHHSA-N 0 0 143.186 0.459 10 0 ACAERN CC1(C)OC[C@@H]([C@H](O)c2cocn2)O1 238181211 573889567 /nfs/dbraw/zinc/88/95/67/573889567.db2.gz RZOOFRLRXJRFDF-JGVFFNPUSA-N 0 0 199.206 0.860 10 0 ACAERN CC[C@@H](C)N1C(=O)CN[C@@H]1C 84427148 573889596 /nfs/dbraw/zinc/88/95/96/573889596.db2.gz OGKSCGOKIZGGBO-RQJHMYQMSA-N 0 0 156.229 0.563 10 0 ACAERN O=Cc1nc(-c2ncc[nH]2)no1 87344342 573889597 /nfs/dbraw/zinc/88/95/97/573889597.db2.gz KSRYGUMXTZDLQJ-UHFFFAOYSA-N 0 0 164.124 0.272 10 0 ACAERN O=C(NC1CC(O)C1)c1ccoc1 84442533 573889606 /nfs/dbraw/zinc/88/96/06/573889606.db2.gz SBDPBHXDRXSSKX-UHFFFAOYSA-N 0 0 181.191 0.533 10 0 ACAERN C[C@H](C(=O)[O-])[C@@H]([NH3+])c1cc[nH]c1 259221744 573889611 /nfs/dbraw/zinc/88/96/11/573889611.db2.gz GWMSYSXOLYLXPU-CAHLUQPWSA-N 0 0 168.196 0.735 10 0 ACAERN O=C1COCC1=O 102220413 573889616 /nfs/dbraw/zinc/88/96/16/573889616.db2.gz ULYSABNRLLVZCE-UHFFFAOYSA-N 0 0 100.073 0.691 10 0 ACAERN CC(C)CNC(=O)C[S@](C)=O 197116627 573889624 /nfs/dbraw/zinc/88/96/24/573889624.db2.gz WAFSYZLLMFJAFJ-NSHDSACASA-N 0 0 177.269 0.137 10 0 ACAERN C[C@@H](O)[C@@H]1C(=O)N2[C@@H]1CCOC2(C)C 102096745 573889640 /nfs/dbraw/zinc/88/96/40/573889640.db2.gz YKIORMQJUHPDNW-PRJMDXOYSA-N 0 0 199.250 0.351 10 0 ACAERN CC(=O)c1nc(-c2ncc[nH]2)no1 87344361 573889643 /nfs/dbraw/zinc/88/96/43/573889643.db2.gz XCDMUKIRNNEMQE-UHFFFAOYSA-N 0 0 178.151 0.662 10 0 ACAERN [NH3+]Cc1nccn1-c1cccnn1 87343419 573889661 /nfs/dbraw/zinc/88/96/61/573889661.db2.gz WYKKXZRSVMNQLE-UHFFFAOYSA-N 0 0 175.195 0.121 10 0 ACAERN N#CN1C[C@@H](C2CCC2)NC1=O 259221074 573889666 /nfs/dbraw/zinc/88/96/66/573889666.db2.gz BXPLHZDZDKSZMA-ZETCQYMHSA-N 0 0 165.196 0.661 10 0 ACAERN CCOCCO[C@H]1COCC[C@H]1O 44217009 573889686 /nfs/dbraw/zinc/88/96/86/573889686.db2.gz LGKDWCHHAGCXKF-BDAKNGLRSA-N 0 0 190.239 0.189 10 0 ACAERN Clc1n[nH]c(-n2ccnc2)n1 238561221 573889687 /nfs/dbraw/zinc/88/96/87/573889687.db2.gz QUDOSMNGALYGEN-UHFFFAOYSA-N 0 0 169.575 0.644 10 0 ACAERN Cc1cc(C(=O)NC2CC(O)C2)on1 84442320 573889691 /nfs/dbraw/zinc/88/96/91/573889691.db2.gz SHENOIQYGRJFHW-UHFFFAOYSA-N 0 0 196.206 0.236 10 0 ACAERN C[C@H]1COCCN1C(=O)n1ccnc1 84435026 573889713 /nfs/dbraw/zinc/88/97/13/573889713.db2.gz UTTHTJYIAVOTSP-QMMMGPOBSA-N 0 0 195.222 0.572 10 0 ACAERN CC1(C)OC[C@@H]([C@@H]2CC(C=O)=NO2)O1 238180431 573889714 /nfs/dbraw/zinc/88/97/14/573889714.db2.gz JPEIOYMMLCWDIF-YUMQZZPRSA-N 0 0 199.206 0.482 10 0 ACAERN N[C@H](c1cncnc1)c1ncc[nH]1 87340533 573889725 /nfs/dbraw/zinc/88/97/25/573889725.db2.gz FIRGAVPZOANFQN-SSDOTTSWSA-N 0 0 175.195 0.248 10 0 ACAERN OC1CC(Nc2cnccn2)C1 84443462 573889760 /nfs/dbraw/zinc/88/97/60/573889760.db2.gz DDOGZDAKSKZRJJ-UHFFFAOYSA-N 0 0 165.196 0.412 10 0 ACAERN CCn1cc([C@H](N)c2ncc[nH]2)cn1 87341011 573889788 /nfs/dbraw/zinc/88/97/88/573889788.db2.gz WDFYCDIAOGFYSV-QMMMGPOBSA-N 0 0 191.238 0.674 10 0 ACAERN Cn1c(CO)nnc1C1(C)CCC1 642820781 573889791 /nfs/dbraw/zinc/88/97/91/573889791.db2.gz AJFYQEGPVQWROT-UHFFFAOYSA-N 0 0 181.239 0.749 10 0 ACAERN NC1(c2cc(F)c(O)cn2)COC1 238561652 573889817 /nfs/dbraw/zinc/88/98/17/573889817.db2.gz GUGOWICEEMDFFY-UHFFFAOYSA-N 0 0 184.170 0.111 10 0 ACAERN Cn1cc(C(=O)c2ncc[nH]2)cn1 87339544 573889819 /nfs/dbraw/zinc/88/98/19/573889819.db2.gz BNKPKKFWTRFNAJ-UHFFFAOYSA-N 0 0 176.179 0.374 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])C1C=CSC1=O 238562476 573889838 /nfs/dbraw/zinc/88/98/38/573889838.db2.gz GDQMTTCDVQMNDB-SCSAIBSYSA-N 0 0 173.193 0.538 10 0 ACAERN CCCNC(=O)NC1CC(O)C1 84443045 573889846 /nfs/dbraw/zinc/88/98/46/573889846.db2.gz XCXNIOSVYDIHOV-UHFFFAOYSA-N 0 0 172.228 0.219 10 0 ACAERN COC(=O)[C@@H]1CCc2cnc(C)n2C1 258174191 573889848 /nfs/dbraw/zinc/88/98/48/573889848.db2.gz IGBGKZVVOXMOHO-MRVPVSSYSA-N 0 0 194.234 0.927 10 0 ACAERN O[C@H](c1ncc[nH]1)C1CCOCC1 87339886 573889869 /nfs/dbraw/zinc/88/98/69/573889869.db2.gz SECZLVFTUUDYBP-QMMMGPOBSA-N 0 0 182.223 0.870 10 0 ACAERN CC(C)(C)[C@H](O)C[C@H](O)CO 144966403 573889905 /nfs/dbraw/zinc/88/99/05/573889905.db2.gz QLSOOCKESYOANY-NKWVEPMBSA-N 0 0 162.229 0.137 10 0 ACAERN C[C@]1(C2CCOCC2)CNC(=O)N1 257894806 573889924 /nfs/dbraw/zinc/88/99/24/573889924.db2.gz OBLHVJWKJBJCJX-SECBINFHSA-N 0 0 184.239 0.485 10 0 ACAERN CC(=O)C[C@@H](O)C[C@@H](C)O 80351038 573889948 /nfs/dbraw/zinc/88/99/48/573889948.db2.gz IQRNXLBRONKDBA-VDTYLAMSSA-N 0 0 146.186 0.097 10 0 ACAERN Cc1nsc(-n2ccnc2C[NH3+])n1 87343344 573889954 /nfs/dbraw/zinc/88/99/54/573889954.db2.gz DHLRJYBERBBKAU-UHFFFAOYSA-N 0 0 195.251 0.491 10 0 ACAERN N=C1CNC(=O)c2ccsc2N1 238562030 573889977 /nfs/dbraw/zinc/88/99/77/573889977.db2.gz PNLXNSADVACNFF-UHFFFAOYSA-N 0 0 181.220 0.881 10 0 ACAERN C[C@H](O)CCOC[C@H]1CCOC1 44237664 573889979 /nfs/dbraw/zinc/88/99/79/573889979.db2.gz HMSKPQCGXVPHDP-DTWKUNHWSA-N 0 0 174.240 0.810 10 0 ACAERN Cc1noc(C)c1CCON 76591587 573889986 /nfs/dbraw/zinc/88/99/86/573889986.db2.gz VKMSZZMBWHDYGW-UHFFFAOYSA-N 0 0 156.185 0.724 10 0 ACAERN Nc1nc(-c2ncc[nH]2)ns1 87339145 573890009 /nfs/dbraw/zinc/89/00/09/573890009.db2.gz JJRMPQKKKODYGG-UHFFFAOYSA-N 0 0 167.197 0.510 10 0 ACAERN O=C1C[C@@H](O)CCN1Cc1ccco1 259577447 573893187 /nfs/dbraw/zinc/89/31/87/573893187.db2.gz YZANTFUSHODCLE-QMMMGPOBSA-N 0 0 195.218 0.763 10 0 ACAERN CC(C)OC(=O)N[C@H](C)C(N)=S 44240142 573893824 /nfs/dbraw/zinc/89/38/24/573893824.db2.gz LWXKMCVZTTUFNS-RXMQYKEDSA-N 0 0 190.268 0.796 10 0 ACAERN CNc1nc(OC)c2ncn(C)c2n1 144980609 573893861 /nfs/dbraw/zinc/89/38/61/573893861.db2.gz SBQKTQWEFXUCFT-UHFFFAOYSA-N 0 0 193.210 0.414 10 0 ACAERN O=Cc1nc(CO)c2n1CCCC2 259221533 573893885 /nfs/dbraw/zinc/89/38/85/573893885.db2.gz BZXGGPBFBXUPQV-UHFFFAOYSA-N 0 0 180.207 0.524 10 0 ACAERN O=C1O[C@H](O)[C@@H]2CCCC[C@@H]12 144933823 573893896 /nfs/dbraw/zinc/89/38/96/573893896.db2.gz WSOHLYNFOKPDQS-QYNIQEEDSA-N 0 0 156.181 0.668 10 0 ACAERN CC(C)C[C@@]1(C)CNC(=O)C(=O)N1 258986320 573893221 /nfs/dbraw/zinc/89/32/21/573893221.db2.gz FLIBMUHZZFAOPG-VIFPVBQESA-N 0 0 184.239 0.037 10 0 ACAERN CCOC(=O)NCC1OCCCO1 716343722 573893227 /nfs/dbraw/zinc/89/32/27/573893227.db2.gz YQNGYMJVWRMYDF-UHFFFAOYSA-N 0 0 189.211 0.496 10 0 ACAERN O=C1CCCC(=O)N1CC1CC(O)C1 84449040 573893230 /nfs/dbraw/zinc/89/32/30/573893230.db2.gz BTSWGKSCKGIGBK-UHFFFAOYSA-N 0 0 197.234 0.296 10 0 ACAERN NC1=N[C@@H]2CCC[C@H]2O1 197105426 573893233 /nfs/dbraw/zinc/89/32/33/573893233.db2.gz XXMWNMWHCRLLAM-RFZPGFLSSA-N 0 0 126.159 0.252 10 0 ACAERN Cc1ccnc(NC2CC(O)C2)n1 84443845 573893267 /nfs/dbraw/zinc/89/32/67/573893267.db2.gz YJIVWJRDXFKVSE-UHFFFAOYSA-N 0 0 179.223 0.720 10 0 ACAERN O[C@H]1CCC[C@H]1OC[C@@H]1CCOC1 44238198 573893300 /nfs/dbraw/zinc/89/33/00/573893300.db2.gz GXVWLACYAVWWDL-KXUCPTDWSA-N 0 0 186.251 0.953 10 0 ACAERN OC1CCN(c2cnco2)CC1 76596488 573893304 /nfs/dbraw/zinc/89/33/04/573893304.db2.gz DEHZPJUSJBRBPO-UHFFFAOYSA-N 0 0 168.196 0.636 10 0 ACAERN c1ncc(N[C@@H]2CCOC2)cn1 76595078 573893357 /nfs/dbraw/zinc/89/33/57/573893357.db2.gz BZDRTEGCFMVIFI-SSDOTTSWSA-N 0 0 165.196 0.677 10 0 ACAERN COC(OC)[C@@H]([NH3+])Cc1ccoc1 131602185 573893359 /nfs/dbraw/zinc/89/33/59/573893359.db2.gz XJYLVQMKWRYXJH-QMMMGPOBSA-N 0 0 185.223 0.768 10 0 ACAERN CS[C@@H](C)C[C@@H]([NH3+])CC(=O)[O-] 44215230 573893362 /nfs/dbraw/zinc/89/33/62/573893362.db2.gz NMEAEBLBRUGLGJ-NTSWFWBYSA-N 0 0 177.269 0.930 10 0 ACAERN COC1(c2ccc[nH]2)COC1 258987382 573893364 /nfs/dbraw/zinc/89/33/64/573893364.db2.gz AQNOYMZZYZZZHB-UHFFFAOYSA-N 0 0 153.181 0.887 10 0 ACAERN O=c1nc([C@@H]2CCCO2)o[nH]1 258173883 573893410 /nfs/dbraw/zinc/89/34/10/573893410.db2.gz XPHLKBUCBFKPGD-BYPYZUCNSA-N 0 0 156.141 0.627 10 0 ACAERN CCOCCO[C@@H]1COCC[C@@H]1O 44217000 573893411 /nfs/dbraw/zinc/89/34/11/573893411.db2.gz LGKDWCHHAGCXKF-DTWKUNHWSA-N 0 0 190.239 0.189 10 0 ACAERN N=C1NCN(c2ccccc2)C1=O 238563115 573893415 /nfs/dbraw/zinc/89/34/15/573893415.db2.gz FYIKAXYUSUJEHQ-UHFFFAOYSA-N 0 0 175.191 0.558 10 0 ACAERN CC[C@@H](C)[NH2+]CC(C)=O 144943688 573893418 /nfs/dbraw/zinc/89/34/18/573893418.db2.gz BHFZNZPYQSZEDV-ZCFIWIBFSA-N 0 0 129.203 0.964 10 0 ACAERN C[C@H](O)[C@@H](C)OC[C@@H]1CCCO1 44215803 573893454 /nfs/dbraw/zinc/89/34/54/573893454.db2.gz CIIZQXMGBYUTOF-YIZRAAEISA-N 0 0 174.240 0.951 10 0 ACAERN OC(O)C1CCC1 80357041 573893472 /nfs/dbraw/zinc/89/34/72/573893472.db2.gz JSRXZSGZVHBOQC-UHFFFAOYSA-N 0 0 102.133 0.097 10 0 ACAERN Nc1cccc2c1[C@H]([NH3+])CC2=O 238563070 573893480 /nfs/dbraw/zinc/89/34/80/573893480.db2.gz CLGSLOMVXPKVOK-SSDOTTSWSA-N 0 0 162.192 0.855 10 0 ACAERN C[C@@H](O)[C@@H](C)OC[C@@H]1CCCO1 44215806 573893488 /nfs/dbraw/zinc/89/34/88/573893488.db2.gz CIIZQXMGBYUTOF-HLTSFMKQSA-N 0 0 174.240 0.951 10 0 ACAERN CN(CNN)c1cc(F)ccc1F 258989933 573893489 /nfs/dbraw/zinc/89/34/89/573893489.db2.gz DFBQVIDHQYZTPJ-UHFFFAOYSA-N 0 0 187.193 0.822 10 0 ACAERN C[NH+](C)CCN1CC=C(C(=O)[O-])CC1 259222986 573893525 /nfs/dbraw/zinc/89/35/25/573893525.db2.gz OQWNNTOFYZXNRZ-UHFFFAOYSA-N 0 0 198.266 0.265 10 0 ACAERN CCN(C)c1nnns1 258988200 573893535 /nfs/dbraw/zinc/89/35/35/573893535.db2.gz MLZNIYWZTJBDSW-UHFFFAOYSA-N 0 0 144.203 0.389 10 0 ACAERN CC1([C@]2(C)CC(=O)NC2=O)CC1 87365126 573893553 /nfs/dbraw/zinc/89/35/53/573893553.db2.gz JCNZXRWVCBZFSA-SECBINFHSA-N 0 0 167.208 0.839 10 0 ACAERN CC(C)OC(=O)[C@H](N)[C@@H](C)F 238181023 573893584 /nfs/dbraw/zinc/89/35/84/573893584.db2.gz SCXHEGDTZRKFSO-PHDIDXHHSA-N 0 0 163.192 0.623 10 0 ACAERN CC[C@H](O)CCNC(=O)N(C)C 131595917 573893586 /nfs/dbraw/zinc/89/35/86/573893586.db2.gz JPGWTZWJNRIRKJ-ZETCQYMHSA-N 0 0 174.244 0.419 10 0 ACAERN CC1CCC2(CC1)NC(=O)CNC2=O 238180508 573893599 /nfs/dbraw/zinc/89/35/99/573893599.db2.gz IHBFAWHOFJQEHG-UHFFFAOYSA-N 0 0 196.250 0.181 10 0 ACAERN CCOCCO[C@@H](C)[C@@H](C)O 44217025 573893604 /nfs/dbraw/zinc/89/36/04/573893604.db2.gz LKGIDHKKWANSBZ-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN Cn1cc(-n2cnnc2)cc1N 76594512 573893611 /nfs/dbraw/zinc/89/36/11/573893611.db2.gz DVYWCCSWJJKRFW-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN Cc1nnc2sc(C=O)nn12 76596412 573893641 /nfs/dbraw/zinc/89/36/41/573893641.db2.gz KNSXCHDPSYXCQA-UHFFFAOYSA-N 0 0 168.181 0.307 10 0 ACAERN CC(C)(C)[C@@H](O)C[C@H](O)CO 144966218 573893656 /nfs/dbraw/zinc/89/36/56/573893656.db2.gz QLSOOCKESYOANY-BQBZGAKWSA-N 0 0 162.229 0.137 10 0 ACAERN OCCc1nc2cccc(Cl)n2n1 257894257 573893661 /nfs/dbraw/zinc/89/36/61/573893661.db2.gz HCJPODMAVFXTDJ-UHFFFAOYSA-N 0 0 197.625 0.918 10 0 ACAERN CCC[NH2+][C@H]1C[C@H]1C(=O)[O-] 259223314 573893672 /nfs/dbraw/zinc/89/36/72/573893672.db2.gz KNKSOOUZTMFEDI-RITPCOANSA-N 0 0 143.186 0.459 10 0 ACAERN NOCC(=O)Nc1ccccc1O 257816686 573893686 /nfs/dbraw/zinc/89/36/86/573893686.db2.gz DHHUILDSYNMABG-UHFFFAOYSA-N 0 0 182.179 0.221 10 0 ACAERN OC1CC(Cn2cnnc2)C1 84449027 573893700 /nfs/dbraw/zinc/89/37/00/573893700.db2.gz XPFVPOSFVFNNIV-UHFFFAOYSA-N 0 0 153.185 0.049 10 0 ACAERN O=C(NCC1CC(O)C1)C1CC1 84446618 573893716 /nfs/dbraw/zinc/89/37/16/573893716.db2.gz UJKYBNDHIDJMNW-UHFFFAOYSA-N 0 0 169.224 0.284 10 0 ACAERN CC[C@@H](CO)NC(=O)OC(C)C 44240362 573893736 /nfs/dbraw/zinc/89/37/36/573893736.db2.gz ATLHNPRGBZFOEL-ZETCQYMHSA-N 0 0 175.228 0.892 10 0 ACAERN NC(=S)C(=O)N1CCCCC1 238563709 573893763 /nfs/dbraw/zinc/89/37/63/573893763.db2.gz DMKGCZKSKVNINJ-UHFFFAOYSA-N 0 0 172.253 0.285 10 0 ACAERN CC[C@H](O)CCNc1cncc(N)n1 131627622 573893802 /nfs/dbraw/zinc/89/38/02/573893802.db2.gz YPXGFVMGSXSSQO-ZETCQYMHSA-N 0 0 196.254 0.632 10 0 ACAERN CC(C)c1nnc2n1C[C@@H](CO)C2 238174557 573894971 /nfs/dbraw/zinc/89/49/71/573894971.db2.gz SSNPCSAKDCWANX-ZETCQYMHSA-N 0 0 181.239 0.566 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnccc1F 238563654 573894990 /nfs/dbraw/zinc/89/49/90/573894990.db2.gz GRJSKXJYVFCLJF-ZCFIWIBFSA-N 0 0 170.143 0.305 10 0 ACAERN NC1=N[C@H]2CCC[C@H]2O1 197105438 573895036 /nfs/dbraw/zinc/89/50/36/573895036.db2.gz XXMWNMWHCRLLAM-CRCLSJGQSA-N 0 0 126.159 0.252 10 0 ACAERN NC(=O)N(O)C(=O)Nc1ccccc1 238563463 573895044 /nfs/dbraw/zinc/89/50/44/573895044.db2.gz WENKFQFXQYTHMB-UHFFFAOYSA-N 0 0 195.178 0.988 10 0 ACAERN [NH3+][C@@H]1CC(=O)c2cccc(CO)c21 238562984 573895058 /nfs/dbraw/zinc/89/50/58/573895058.db2.gz KOGOWKCECIQKKU-MRVPVSSYSA-N 0 0 177.203 0.765 10 0 ACAERN C[C@@H]([NH3+])CCCC(=O)[N-]C#N 123022729 573895098 /nfs/dbraw/zinc/89/50/98/573895098.db2.gz YTLNAQBXRQJHEB-ZCFIWIBFSA-N 0 0 155.201 0.101 10 0 ACAERN CC1(C)OC[C@H](F)[C@H](O)CO1 238173883 573895777 /nfs/dbraw/zinc/89/57/77/573895777.db2.gz VQSASEUNHAADDE-NTSWFWBYSA-N 0 0 164.176 0.468 10 0 ACAERN CNc1nccc(NCCOC)n1 84447348 573895144 /nfs/dbraw/zinc/89/51/44/573895144.db2.gz PRBMLCYULUFXPA-UHFFFAOYSA-N 0 0 182.227 0.577 10 0 ACAERN CC(C)C(=O)N1CCNC1=O 197105760 573895165 /nfs/dbraw/zinc/89/51/65/573895165.db2.gz ZTYRYKRGTLSPOS-UHFFFAOYSA-N 0 0 156.185 0.194 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])c1cnc2c[nH]ccc1-2 238563357 573895193 /nfs/dbraw/zinc/89/51/93/573895193.db2.gz XKEVXGFXYVPDCN-MRVPVSSYSA-N 0 0 191.190 0.599 10 0 ACAERN C/C=C/C(=O)NCC1CC(O)C1 84446450 573895197 /nfs/dbraw/zinc/89/51/97/573895197.db2.gz DZYFKMYLBDCCAM-NSCUHMNNSA-N 0 0 169.224 0.450 10 0 ACAERN OC1CC(Nc2cccnn2)C1 84443920 573895238 /nfs/dbraw/zinc/89/52/38/573895238.db2.gz SWPBQWDJKPSQFT-UHFFFAOYSA-N 0 0 165.196 0.412 10 0 ACAERN OC1CC(NCc2ncccn2)C1 84443968 573895244 /nfs/dbraw/zinc/89/52/44/573895244.db2.gz USMVWGMKJIWILD-UHFFFAOYSA-N 0 0 179.223 0.090 10 0 ACAERN CC1=CC(=O)N(CC2CC(O)C2)C1=O 84449038 573895287 /nfs/dbraw/zinc/89/52/87/573895287.db2.gz ZMQIUPPCURHVCU-UHFFFAOYSA-N 0 0 195.218 0.072 10 0 ACAERN Nc1cccnc1NCC1CC(O)C1 84446156 573895294 /nfs/dbraw/zinc/89/52/94/573895294.db2.gz QXSNJGFQYCJNBY-UHFFFAOYSA-N 0 0 193.250 0.847 10 0 ACAERN CC(C)[C@@H]1CN=NC(=S)N1 238174917 573895301 /nfs/dbraw/zinc/89/53/01/573895301.db2.gz PLEXFZNCBGBWDR-YFKPBYRVSA-N 0 0 157.242 0.475 10 0 ACAERN CC1(C)C=C[C@H](O)O[C@@H]1O 238174268 573895326 /nfs/dbraw/zinc/89/53/26/573895326.db2.gz VVXHQSZESRJVRS-RITPCOANSA-N 0 0 144.170 0.236 10 0 ACAERN CC1(C/C=C/CO)OCCO1 238174869 573895337 /nfs/dbraw/zinc/89/53/37/573895337.db2.gz ZQDOVQAJMQWPTB-NSCUHMNNSA-N 0 0 158.197 0.688 10 0 ACAERN C=CC(=O)N1CCC(C)(CO)CC1 401673367 573895358 /nfs/dbraw/zinc/89/53/58/573895358.db2.gz MUKFOEOTSHYCRI-UHFFFAOYSA-N 0 0 183.251 0.793 10 0 ACAERN CN[C@@H](C)c1noc(CCOC)n1 257902427 573895361 /nfs/dbraw/zinc/89/53/61/573895361.db2.gz DPZRPLYNBYEAQT-LURJTMIESA-N 0 0 185.227 0.539 10 0 ACAERN CNc1[nH+]c(C(=O)[O-])c2n1CCCC2 259578541 573895369 /nfs/dbraw/zinc/89/53/69/573895369.db2.gz VLSQOJQVXAGSEO-UHFFFAOYSA-N 0 0 195.222 0.959 10 0 ACAERN CC(C)(O)C1=NC2=NC=C[C@H]2N=C1 238174549 573895406 /nfs/dbraw/zinc/89/54/06/573895406.db2.gz HVVORBICHSONCA-ZCFIWIBFSA-N 0 0 177.207 0.577 10 0 ACAERN CCC[C@H]([C@H](N)C(=O)[O-])[NH+](C)C 259228397 573895494 /nfs/dbraw/zinc/89/54/94/573895494.db2.gz ASADYHSUESDAKE-RQJHMYQMSA-N 0 0 174.244 0.129 10 0 ACAERN O=C1C=C2C(=O)NC=CN2C1 258445713 573895508 /nfs/dbraw/zinc/89/55/08/573895508.db2.gz FMFJRXAJTULAFT-UHFFFAOYSA-N 0 0 150.137 0.746 10 0 ACAERN CCCC[C@@H](C)N1C(=O)CNCC1=O 308460871 573895510 /nfs/dbraw/zinc/89/55/10/573895510.db2.gz FLUVZCRJEUJGFB-MRVPVSSYSA-N 0 0 198.266 0.524 10 0 ACAERN S=c1[n-]nc([C@@H]2C[NH2+]CCO2)o1 259228454 573895517 /nfs/dbraw/zinc/89/55/17/573895517.db2.gz OYHPSAVIOOLDRI-BYPYZUCNSA-N 0 0 187.224 0.019 10 0 ACAERN CC1=C(C)C(=O)N(C2CC(O)C2)C1=O 84444100 573895632 /nfs/dbraw/zinc/89/56/32/573895632.db2.gz HOTBLCZRIQXTEK-UHFFFAOYSA-N 0 0 195.218 0.215 10 0 ACAERN O=C(NCC1CC(O)C1)NC1CC1 84448148 573895638 /nfs/dbraw/zinc/89/56/38/573895638.db2.gz GBQFZUAEOAEWBO-UHFFFAOYSA-N 0 0 184.239 0.219 10 0 ACAERN COC(=O)c1ncc2n1CCC(=O)C2 257894954 573895648 /nfs/dbraw/zinc/89/56/48/573895648.db2.gz XVLRFSUEBAMIMJ-UHFFFAOYSA-N 0 0 194.190 0.185 10 0 ACAERN CCOCCO[C@@H]1CCC[C@H]1O 44217402 573895660 /nfs/dbraw/zinc/89/56/60/573895660.db2.gz PUZBWRLWFYBZTR-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN O=C1CCCCC(=O)N1C1CC(O)C1 84444119 573895730 /nfs/dbraw/zinc/89/57/30/573895730.db2.gz VSGBWFAVYKNUDR-UHFFFAOYSA-N 0 0 197.234 0.439 10 0 ACAERN C[C@@H](CCCO)NC#N 87359747 573895752 /nfs/dbraw/zinc/89/57/52/573895752.db2.gz SPLMORDYBMCINW-LURJTMIESA-N 0 0 128.175 0.218 10 0 ACAERN Cn1c(C(=O)[O-])cc2c1C[NH2+]CC2 76603958 573895819 /nfs/dbraw/zinc/89/58/19/573895819.db2.gz LHWGYTQTESPUCV-UHFFFAOYSA-N 0 0 180.207 0.369 10 0 ACAERN OC1CC(CNc2ncns2)C1 84448730 573896702 /nfs/dbraw/zinc/89/67/02/573896702.db2.gz MYAUCBDOMZXRFS-UHFFFAOYSA-N 0 0 185.252 0.721 10 0 ACAERN Cc1nccc(NC2CC(O)C2)n1 84443848 573896708 /nfs/dbraw/zinc/89/67/08/573896708.db2.gz MPBGXKHFMOMGFX-UHFFFAOYSA-N 0 0 179.223 0.720 10 0 ACAERN O[C@@H]1COC[C@H]1C1CCOCC1 687967208 573896750 /nfs/dbraw/zinc/89/67/50/573896750.db2.gz RNRJADRNDGUTCX-DTWKUNHWSA-N 0 0 172.224 0.420 10 0 ACAERN NO[C@@H]1CCCS1 257902238 573896762 /nfs/dbraw/zinc/89/67/62/573896762.db2.gz HWZVNUSZOWWWMX-BYPYZUCNSA-N 0 0 119.189 0.730 10 0 ACAERN O[C@H]1COC[C@H]1C1CCOCC1 687967209 573895857 /nfs/dbraw/zinc/89/58/57/573895857.db2.gz RNRJADRNDGUTCX-IUCAKERBSA-N 0 0 172.224 0.420 10 0 ACAERN O=C(NCC1CC(O)C1)[C@H]1CCCO1 84446745 573895889 /nfs/dbraw/zinc/89/58/89/573895889.db2.gz ANFSXLJINNHLTK-AMDVSUOASA-N 0 0 199.250 0.053 10 0 ACAERN CC(C)Oc1ccc2nnnn2c1 238174127 573895925 /nfs/dbraw/zinc/89/59/25/573895925.db2.gz JEQZRKXQQQGZJR-UHFFFAOYSA-N 0 0 178.195 0.912 10 0 ACAERN O[C@@H]1COC[C@@H]1C1CCOCC1 687967210 573895953 /nfs/dbraw/zinc/89/59/53/573895953.db2.gz RNRJADRNDGUTCX-RKDXNWHRSA-N 0 0 172.224 0.420 10 0 ACAERN CC(=O)OCc1nccnc1N 238174516 573895956 /nfs/dbraw/zinc/89/59/56/573895956.db2.gz WIAUAIISHVBIPT-UHFFFAOYSA-N 0 0 167.168 0.122 10 0 ACAERN Cc1cc(C)nc([C@H]([NH3+])CC(=O)[O-])n1 258991647 573895964 /nfs/dbraw/zinc/89/59/64/573895964.db2.gz CFKNFFHUHFOYGW-SSDOTTSWSA-N 0 0 195.222 0.568 10 0 ACAERN CC[C@@H](O)CCNC(=O)N(C)C 131596105 573895984 /nfs/dbraw/zinc/89/59/84/573895984.db2.gz JPGWTZWJNRIRKJ-SSDOTTSWSA-N 0 0 174.244 0.419 10 0 ACAERN CC(C)c1nnc2n1C[C@H](CO)C2 238174388 573896001 /nfs/dbraw/zinc/89/60/01/573896001.db2.gz SSNPCSAKDCWANX-SSDOTTSWSA-N 0 0 181.239 0.566 10 0 ACAERN CC(C)(C)NC(=O)C(C)(C)NN 84443899 573896075 /nfs/dbraw/zinc/89/60/75/573896075.db2.gz VAGGHMQVBTTXSR-UHFFFAOYSA-N 0 0 173.260 0.143 10 0 ACAERN C[C@H](O)CCCN(C)S(C)(=O)=O 223640460 573896138 /nfs/dbraw/zinc/89/61/38/573896138.db2.gz RDDBIPHBHSBQGZ-ZETCQYMHSA-N 0 0 195.284 0.039 10 0 ACAERN Nc1ccc(NCC2CC(O)C2)nc1 84446054 573896160 /nfs/dbraw/zinc/89/61/60/573896160.db2.gz OOGAZOGUYQYBLG-UHFFFAOYSA-N 0 0 193.250 0.847 10 0 ACAERN CC[C@H](O)F 80483333 573896201 /nfs/dbraw/zinc/89/62/01/573896201.db2.gz MPAGPTVGKNCYOW-VKHMYHEASA-N 0 0 78.086 0.684 10 0 ACAERN CC(=O)OCc1ncnc2[nH]cnc12 238174552 573896233 /nfs/dbraw/zinc/89/62/33/573896233.db2.gz SHSIPZGAYFSZAR-UHFFFAOYSA-N 0 0 192.178 0.416 10 0 ACAERN Cc1ccc([C@H](N)NN)cc1 259228296 573896246 /nfs/dbraw/zinc/89/62/46/573896246.db2.gz FLJXCRSSDUXISX-MRVPVSSYSA-N 0 0 151.213 0.416 10 0 ACAERN OCCc1ncc2c(n1)CCSC2 257894952 573896265 /nfs/dbraw/zinc/89/62/65/573896265.db2.gz XVHHGSKPLYHJEQ-UHFFFAOYSA-N 0 0 196.275 0.801 10 0 ACAERN CC(C)[C@H]1NC(=O)O[C@H]1C(C)(C)O 238173958 573896309 /nfs/dbraw/zinc/89/63/09/573896309.db2.gz BODOBRPXFNDJOE-RNFRBKRXSA-N 0 0 187.239 0.890 10 0 ACAERN CC(C)N1C=CO[C@H](O)C1=O 238174952 573896317 /nfs/dbraw/zinc/89/63/17/573896317.db2.gz OGMQDOOSBXQGBF-ZETCQYMHSA-N 0 0 157.169 0.043 10 0 ACAERN CCOCCO[C@H]1CCC[C@H]1O 44217404 573896351 /nfs/dbraw/zinc/89/63/51/573896351.db2.gz PUZBWRLWFYBZTR-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CC(C)OC(=O)N1C(=O)C=C[C@@H]1O 238174849 573896397 /nfs/dbraw/zinc/89/63/97/573896397.db2.gz IICRYAMGXDYDIQ-LURJTMIESA-N 0 0 185.179 0.248 10 0 ACAERN O=C1COC[C@H]1Cc1ccccn1 76601937 573896400 /nfs/dbraw/zinc/89/64/00/573896400.db2.gz PEPCKLHMNLHJGL-MRVPVSSYSA-N 0 0 177.203 0.840 10 0 ACAERN Nc1cn2cc(O)ccc2n1 258445701 573896456 /nfs/dbraw/zinc/89/64/56/573896456.db2.gz FMALCXBHSVNPCT-UHFFFAOYSA-N 0 0 149.153 0.622 10 0 ACAERN Cc1cc2c(o1)C[NH2+]C[C@@H]2C(=O)[O-] 76604857 573896467 /nfs/dbraw/zinc/89/64/67/573896467.db2.gz PLFSUNXBPPPAMH-ZETCQYMHSA-N 0 0 181.191 0.859 10 0 ACAERN O=CS(=O)(=O)c1ccc(F)cc1 259228136 573896471 /nfs/dbraw/zinc/89/64/71/573896471.db2.gz NAJWEDUVSBXEOH-UHFFFAOYSA-N 0 0 188.179 0.790 10 0 ACAERN CN1CC[C@@H](c2nncc(Cl)n2)C1 259224481 573896480 /nfs/dbraw/zinc/89/64/80/573896480.db2.gz ONSZKRKVKVRPKW-ZCFIWIBFSA-N 0 0 198.657 0.944 10 0 ACAERN Cc1c(N)n[nH]c1-c1cccc(=O)[nH]1 235764897 573896594 /nfs/dbraw/zinc/89/65/94/573896594.db2.gz GVMRNNPMRZCDJI-UHFFFAOYSA-N 0 0 190.206 0.656 10 0 ACAERN C[C@@H]1SCC[C@@H]1[C@H]([NH3+])C(=O)[O-] 76600865 573896600 /nfs/dbraw/zinc/89/66/00/573896600.db2.gz INKJGIRKVBPHOC-ZLUOBGJFSA-N 0 0 175.253 0.540 10 0 ACAERN CC[C@H](O)[C@@H](C)OCCOC 44222259 573896643 /nfs/dbraw/zinc/89/66/43/573896643.db2.gz NEGUNDVEQLHUKP-SFYZADRCSA-N 0 0 162.229 0.809 10 0 ACAERN OC1CC(NCC(F)(F)F)C1 84444017 573896660 /nfs/dbraw/zinc/89/66/60/573896660.db2.gz UCOSDXHCQHTPHK-UHFFFAOYSA-N 0 0 169.146 0.662 10 0 ACAERN CC(C)C1(CO)OCCO1 80444986 573896682 /nfs/dbraw/zinc/89/66/82/573896682.db2.gz GSPNVSBCAAAEAD-UHFFFAOYSA-N 0 0 146.186 0.378 10 0 ACAERN C=CC(=O)NCC1CC(O)C1 84446702 573896684 /nfs/dbraw/zinc/89/66/84/573896684.db2.gz ZLXQUIXAOQRRIQ-UHFFFAOYSA-N 0 0 155.197 0.060 10 0 ACAERN COCCCc1cc(C=O)n[nH]1 259223947 573897747 /nfs/dbraw/zinc/89/77/47/573897747.db2.gz LZHDCRYGFLYMEN-UHFFFAOYSA-N 0 0 168.196 0.801 10 0 ACAERN CN(CC1CC(O)C1)c1nncs1 84453515 573898644 /nfs/dbraw/zinc/89/86/44/573898644.db2.gz SYFZGGXBECIQTA-UHFFFAOYSA-N 0 0 199.279 0.745 10 0 ACAERN CCCC[C@H](C)N1C(=O)CNCC1=O 308460873 573897759 /nfs/dbraw/zinc/89/77/59/573897759.db2.gz FLUVZCRJEUJGFB-QMMMGPOBSA-N 0 0 198.266 0.524 10 0 ACAERN CC(C)OC(=O)N1C(=O)C=C[C@H]1O 238174925 573897778 /nfs/dbraw/zinc/89/77/78/573897778.db2.gz IICRYAMGXDYDIQ-ZCFIWIBFSA-N 0 0 185.179 0.248 10 0 ACAERN CC1([C@]2(C)NCCNC2=O)CC1 87367208 573897784 /nfs/dbraw/zinc/89/77/84/573897784.db2.gz QDFGIUDMUACLRX-SECBINFHSA-N 0 0 168.240 0.265 10 0 ACAERN CC1(F)CCN(C=O)CC1 238175113 573897816 /nfs/dbraw/zinc/89/78/16/573897816.db2.gz GQKIZPMBSZMAHE-UHFFFAOYSA-N 0 0 145.177 0.967 10 0 ACAERN O[C@H]1CNCc2oc(C3CC3)nc21 76603875 573897824 /nfs/dbraw/zinc/89/78/24/573897824.db2.gz ITDKYTDPCSQXLP-LURJTMIESA-N 0 0 180.207 0.689 10 0 ACAERN CC[C@H](CCO)CNC#N 87367098 573897847 /nfs/dbraw/zinc/89/78/47/573897847.db2.gz VKPRXVPCDGEBKY-SSDOTTSWSA-N 0 0 142.202 0.466 10 0 ACAERN CC1(C)CC(=O)C(C(C)(C)O)=N1 238173804 573897864 /nfs/dbraw/zinc/89/78/64/573897864.db2.gz PDGMSMGRPPHRAF-UHFFFAOYSA-N 0 0 169.224 0.950 10 0 ACAERN CC(C)OC(=O)N1CC(=O)C1 238174704 573897877 /nfs/dbraw/zinc/89/78/77/573897877.db2.gz XAPYKXSGCKFIIQ-UHFFFAOYSA-N 0 0 157.169 0.416 10 0 ACAERN CCCc1nc(C[C@@H](C)O)no1 257902461 573897888 /nfs/dbraw/zinc/89/78/88/573897888.db2.gz DRJYNTPOXQTJOW-ZCFIWIBFSA-N 0 0 170.212 0.945 10 0 ACAERN CC1(C)C=C[C@@H](O)O[C@H]1O 238173799 573897894 /nfs/dbraw/zinc/89/78/94/573897894.db2.gz VVXHQSZESRJVRS-NTSWFWBYSA-N 0 0 144.170 0.236 10 0 ACAERN CONCc1c[nH]c(=S)[nH]c1=O 102279871 573897951 /nfs/dbraw/zinc/89/79/51/573897951.db2.gz WPYRHVXCOQLYLY-UHFFFAOYSA-N 0 0 187.224 0.083 10 0 ACAERN NC(=O)c1nc(-c2ccc[nH]2)c[nH]1 258989304 573897964 /nfs/dbraw/zinc/89/79/64/573897964.db2.gz AXJWPFVZFZISAU-UHFFFAOYSA-N 0 0 176.179 0.504 10 0 ACAERN CC(C)c1nnc2n1C[C@@H](O)C2 238174607 573897971 /nfs/dbraw/zinc/89/79/71/573897971.db2.gz CIUTYYXYNSWMNW-LURJTMIESA-N 0 0 167.212 0.319 10 0 ACAERN COC(=O)[C@](C)(O)C1(C)CC1 87366776 573898056 /nfs/dbraw/zinc/89/80/56/573898056.db2.gz HHKJVHQCVQXSRP-QMMMGPOBSA-N 0 0 158.197 0.711 10 0 ACAERN CC[C@@H](CCO)CNC(=O)N(C)C 87372180 573898066 /nfs/dbraw/zinc/89/80/66/573898066.db2.gz CWSUGNOWESOKAD-QMMMGPOBSA-N 0 0 188.271 0.666 10 0 ACAERN CCCCNC(=O)NC1CN(C)C1 393653577 573898081 /nfs/dbraw/zinc/89/80/81/573898081.db2.gz RMNXGRCLBZRUFO-UHFFFAOYSA-N 0 0 185.271 0.400 10 0 ACAERN CC1=N[C@@](C)(CO)CS1 238173919 573898153 /nfs/dbraw/zinc/89/81/53/573898153.db2.gz DSGZZWZPUNNJHG-LURJTMIESA-N 0 0 145.227 0.903 10 0 ACAERN C[C@H]1Oc2c(ccn2C)C(=O)[C@H]1N 76603967 573898163 /nfs/dbraw/zinc/89/81/63/573898163.db2.gz CIXDGCFUHMJMLW-VDTYLAMSSA-N 0 0 180.207 0.316 10 0 ACAERN O=C([O-])/C=C1\CC[N@@H+](C2CC2)C1 84428599 573898189 /nfs/dbraw/zinc/89/81/89/573898189.db2.gz XICVBNDNZKPFIS-FNORWQNLSA-N 0 0 167.208 0.866 10 0 ACAERN CCCc1nc(C[C@H](C)O)no1 257902460 573898237 /nfs/dbraw/zinc/89/82/37/573898237.db2.gz DRJYNTPOXQTJOW-LURJTMIESA-N 0 0 170.212 0.945 10 0 ACAERN CC1([C@@]2(C)NCCNC2=O)CC1 87367205 573898240 /nfs/dbraw/zinc/89/82/40/573898240.db2.gz QDFGIUDMUACLRX-VIFPVBQESA-N 0 0 168.240 0.265 10 0 ACAERN Cc1ccc([C@@H](N)NN)cc1 259228300 573898245 /nfs/dbraw/zinc/89/82/45/573898245.db2.gz FLJXCRSSDUXISX-QMMMGPOBSA-N 0 0 151.213 0.416 10 0 ACAERN CCc1ccc(OC)c([C@H](N)NN)c1 259578274 573898257 /nfs/dbraw/zinc/89/82/57/573898257.db2.gz VZAJKEOGFXQWNM-SNVBAGLBSA-N 0 0 195.266 0.678 10 0 ACAERN O=C([O-])[C@@H]1C[C@@H]([C@H]2CCOC2)C[NH2+]1 258175021 573898277 /nfs/dbraw/zinc/89/82/77/573898277.db2.gz LRSJWITZICKFDW-RNJXMRFFSA-N 0 0 185.223 0.086 10 0 ACAERN CC(C)[NH2+]Cc1nc(C(=O)[O-])cn1C 257901837 573898333 /nfs/dbraw/zinc/89/83/33/573898333.db2.gz OEAKNFUNYQVJBE-UHFFFAOYSA-N 0 0 197.238 0.616 10 0 ACAERN CC[C@@H](O)[C@@H](C)OCCOC 44222263 573898354 /nfs/dbraw/zinc/89/83/54/573898354.db2.gz NEGUNDVEQLHUKP-HTQZYQBOSA-N 0 0 162.229 0.809 10 0 ACAERN CC1([C@](C)(O)C(N)=O)CC1 87366781 573898372 /nfs/dbraw/zinc/89/83/72/573898372.db2.gz RMPIXFQNSCSDLE-SSDOTTSWSA-N 0 0 143.186 0.023 10 0 ACAERN CN(CC1CC(O)C1)c1ncns1 84453505 573898407 /nfs/dbraw/zinc/89/84/07/573898407.db2.gz JHPWVTYEGTVDQK-UHFFFAOYSA-N 0 0 199.279 0.745 10 0 ACAERN CC[C@@H](O)F 80483330 573898416 /nfs/dbraw/zinc/89/84/16/573898416.db2.gz MPAGPTVGKNCYOW-GSVOUGTGSA-N 0 0 78.086 0.684 10 0 ACAERN O=C([O-])[C@H](CO)[NH+]1CCCCCC1 84450409 573898468 /nfs/dbraw/zinc/89/84/68/573898468.db2.gz PNCMLMHTKUNNEG-QMMMGPOBSA-N 0 0 187.239 0.308 10 0 ACAERN CC[C@H](O)[C@H](C)OCCOC 44222267 573898483 /nfs/dbraw/zinc/89/84/83/573898483.db2.gz NEGUNDVEQLHUKP-YUMQZZPRSA-N 0 0 162.229 0.809 10 0 ACAERN CN(CC1CC(O)C1)c1cccnn1 84453536 573898495 /nfs/dbraw/zinc/89/84/95/573898495.db2.gz OCSYOHVHVHAJEN-UHFFFAOYSA-N 0 0 193.250 0.684 10 0 ACAERN CCCn1cc([C@@H]2COC[C@@H]2O)cn1 687967176 573898512 /nfs/dbraw/zinc/89/85/12/573898512.db2.gz REKWGOGWGHHCEJ-UWVGGRQHSA-N 0 0 196.250 0.768 10 0 ACAERN Nc1cc2c(cc1O)NC(=O)CN2 76603018 573898530 /nfs/dbraw/zinc/89/85/30/573898530.db2.gz SDIAYRVMQMQHKG-UHFFFAOYSA-N 0 0 179.179 0.338 10 0 ACAERN CCc1ccc(C[C@@H]([NH3+])C(=O)[O-])o1 44283736 573898531 /nfs/dbraw/zinc/89/85/31/573898531.db2.gz QYSUPOYADLZKAY-MRVPVSSYSA-N 0 0 183.207 0.796 10 0 ACAERN Cc1cc(C)nc([C@@H]([NH3+])CC(=O)[O-])n1 258991650 573898542 /nfs/dbraw/zinc/89/85/42/573898542.db2.gz CFKNFFHUHFOYGW-ZETCQYMHSA-N 0 0 195.222 0.568 10 0 ACAERN CC[C@@H](O)[C@H](C)OCCOC 44222271 573898548 /nfs/dbraw/zinc/89/85/48/573898548.db2.gz NEGUNDVEQLHUKP-JGVFFNPUSA-N 0 0 162.229 0.809 10 0 ACAERN O[C@H]1COC[C@@H]1C1CCOCC1 687967207 573898553 /nfs/dbraw/zinc/89/85/53/573898553.db2.gz RNRJADRNDGUTCX-BDAKNGLRSA-N 0 0 172.224 0.420 10 0 ACAERN NC(=O)C1(C2CCC2)COC1 258989063 573898567 /nfs/dbraw/zinc/89/85/67/573898567.db2.gz ASFFVGFRMOQCSS-UHFFFAOYSA-N 0 0 155.197 0.288 10 0 ACAERN Nc1cnc(CO)s1 257901825 573898572 /nfs/dbraw/zinc/89/85/72/573898572.db2.gz ODYVGGASXCUQSJ-UHFFFAOYSA-N 0 0 130.172 0.218 10 0 ACAERN CN1CC[C@H](c2nncc(Cl)n2)C1 259224479 573898601 /nfs/dbraw/zinc/89/86/01/573898601.db2.gz ONSZKRKVKVRPKW-LURJTMIESA-N 0 0 198.657 0.944 10 0 ACAERN Cc1c(C(=O)[O-])c2c(n1C)C[NH2+]C2 76603962 573898616 /nfs/dbraw/zinc/89/86/16/573898616.db2.gz FYBDGURHQXSBLM-UHFFFAOYSA-N 0 0 180.207 0.635 10 0 ACAERN CC[C@@H]1CC(=O)[C@H](CCO)CO1 76599120 573898630 /nfs/dbraw/zinc/89/86/30/573898630.db2.gz BNOHMCLIIUHTDY-HTQZYQBOSA-N 0 0 172.224 0.753 10 0 ACAERN CN(CC1CC(O)C1)c1ncccn1 84453541 573900211 /nfs/dbraw/zinc/90/02/11/573900211.db2.gz QPCXDFLCRGREGG-UHFFFAOYSA-N 0 0 193.250 0.684 10 0 ACAERN CC1([C@@H]2CS(=O)(=O)CCN2)CC1 87367839 573900214 /nfs/dbraw/zinc/90/02/14/573900214.db2.gz MONZUPQHLABJBW-ZETCQYMHSA-N 0 0 189.280 0.173 10 0 ACAERN COC(=O)C=CNCC[C@@H]1CCOC1 308461256 573900233 /nfs/dbraw/zinc/90/02/33/573900233.db2.gz BTHKGJUCVDRRHJ-JVBZPZKUSA-N 0 0 199.250 0.689 10 0 ACAERN CC[C@H](CCO)CNC=O 87371693 573900243 /nfs/dbraw/zinc/90/02/43/573900243.db2.gz JFDVPEGACKZJKO-SSDOTTSWSA-N 0 0 145.202 0.141 10 0 ACAERN C[C@H]([NH3+])Cc1nnc(C(=O)[O-])s1 257902737 573900258 /nfs/dbraw/zinc/90/02/58/573900258.db2.gz PEMWVDDUAYILJN-VKHMYHEASA-N 0 0 187.224 0.126 10 0 ACAERN CC1(C)O[C@H]1/C=C/CO 238190663 573900263 /nfs/dbraw/zinc/90/02/63/573900263.db2.gz WXUBHSXLLHLYJZ-YUDCMIJISA-N 0 0 128.171 0.712 10 0 ACAERN CC[C@@H](CCO)CNC=O 87371692 573900302 /nfs/dbraw/zinc/90/03/02/573900302.db2.gz JFDVPEGACKZJKO-ZETCQYMHSA-N 0 0 145.202 0.141 10 0 ACAERN CC(C)(C)OC(=O)[C@H](N)CF 257903407 573900343 /nfs/dbraw/zinc/90/03/43/573900343.db2.gz WDACCOPPORUQCP-RXMQYKEDSA-N 0 0 163.192 0.625 10 0 ACAERN CC(C)CN1CC[C@H](CO)OC1=O 259231615 573900345 /nfs/dbraw/zinc/90/03/45/573900345.db2.gz HJLSFYMQOKSRBW-MRVPVSSYSA-N 0 0 187.239 0.846 10 0 ACAERN CC(C)c1nc2c([nH]1)C[NH2+]C[C@H]2O 76605622 573900363 /nfs/dbraw/zinc/90/03/63/573900363.db2.gz JOWXXDAZZDPIDI-SSDOTTSWSA-N 0 0 181.239 0.670 10 0 ACAERN Cn1ncnc1C[C@](C)(O)C1(C)CC1 87365844 573900415 /nfs/dbraw/zinc/90/04/15/573900415.db2.gz YKGOAGGCUWKDQD-JTQLQIEISA-N 0 0 195.266 0.909 10 0 ACAERN CC1([C@]2(C)NC(=O)N=C2N)CC1 87369605 573900430 /nfs/dbraw/zinc/90/04/30/573900430.db2.gz NGSJDICXSGCUBA-MRVPVSSYSA-N 0 0 167.212 0.835 10 0 ACAERN Cn1nc(C[C@@H]2CCOC2)cc1CO 259229577 573900476 /nfs/dbraw/zinc/90/04/76/573900476.db2.gz MIFCRCQTTPQRSQ-QMMMGPOBSA-N 0 0 196.250 0.491 10 0 ACAERN CC(C)c1nc2c([nH]1)C[NH2+]C[C@@H]2O 76605625 573900483 /nfs/dbraw/zinc/90/04/83/573900483.db2.gz JOWXXDAZZDPIDI-ZETCQYMHSA-N 0 0 181.239 0.670 10 0 ACAERN O=CNCCc1nccs1 80403230 573900506 /nfs/dbraw/zinc/90/05/06/573900506.db2.gz YGVPIKHNZPBZMF-UHFFFAOYSA-N 0 0 156.210 0.432 10 0 ACAERN CN(C)c1ccc2c(c1)NC(=O)[C@H]2O 102453002 573900519 /nfs/dbraw/zinc/90/05/19/573900519.db2.gz YANRARWJWJIPSQ-VIFPVBQESA-N 0 0 192.218 0.738 10 0 ACAERN O=C([O-])[C@@H]1C[C@H](OCC2CC2)C[NH2+]1 257902715 573900521 /nfs/dbraw/zinc/90/05/21/573900521.db2.gz PDECTBIIBURRLC-YUMQZZPRSA-N 0 0 185.223 0.228 10 0 ACAERN CC(=O)CN1N[C@@](C)(C2CC2)CC1=O 257902852 573900527 /nfs/dbraw/zinc/90/05/27/573900527.db2.gz YZVGKKJETTXJFN-SNVBAGLBSA-N 0 0 196.250 0.481 10 0 ACAERN CCn1ncnc1[C@H](NC)[C@@H](C)OC 308465219 573900537 /nfs/dbraw/zinc/90/05/37/573900537.db2.gz HOUFWCUYYZLRPX-HTQZYQBOSA-N 0 0 198.270 0.593 10 0 ACAERN O=C([O-])[C@H](O)C[NH+]1CCCCCC1 84450424 573900544 /nfs/dbraw/zinc/90/05/44/573900544.db2.gz PSCAIQASJUHDSM-MRVPVSSYSA-N 0 0 187.239 0.308 10 0 ACAERN CC1=CN=CN([C@H]2CC[C@H](CO)O2)C1 238175658 573900545 /nfs/dbraw/zinc/90/05/45/573900545.db2.gz JSOUPGWPJKRTSA-NXEZZACHSA-N 0 0 196.250 0.732 10 0 ACAERN C[C@H]1[C@H](C)CC(=O)N1[C@@H]1COC[C@H]1O 687967038 573900586 /nfs/dbraw/zinc/90/05/86/573900586.db2.gz PYEPVWSYBZGHHM-BZNPZCIMSA-N 0 0 199.250 0.003 10 0 ACAERN CC(C)(O)[C@H](O)[C@@H]1CCCO1 238189643 573900601 /nfs/dbraw/zinc/90/06/01/573900601.db2.gz PHYNJANWGNGJNO-NKWVEPMBSA-N 0 0 160.213 0.297 10 0 ACAERN C[C@H]1[C@H](C)CC(=O)N1[C@@H]1COC[C@@H]1O 687967040 573900612 /nfs/dbraw/zinc/90/06/12/573900612.db2.gz PYEPVWSYBZGHHM-XAVMHZPKSA-N 0 0 199.250 0.003 10 0 ACAERN CCCc1cnnc(C=O)n1 258443443 573900617 /nfs/dbraw/zinc/90/06/17/573900617.db2.gz FGQNJWAAHLKGTP-UHFFFAOYSA-N 0 0 151.169 0.637 10 0 ACAERN CC1=C(C(N)=O)CCC(=O)CC1 238189757 573900618 /nfs/dbraw/zinc/90/06/18/573900618.db2.gz VAUSJLXAHKGLKE-UHFFFAOYSA-N 0 0 167.208 0.931 10 0 ACAERN CNc1cncc(N2CCOCC2)c1 84453947 573900682 /nfs/dbraw/zinc/90/06/82/573900682.db2.gz STFACKJPANHIBQ-UHFFFAOYSA-N 0 0 193.250 0.960 10 0 ACAERN C[C@@]1(C2CCC2)CNC(=O)N1 258443437 573900698 /nfs/dbraw/zinc/90/06/98/573900698.db2.gz FGNYRKTWKGNGLI-QMMMGPOBSA-N 0 0 154.213 0.858 10 0 ACAERN CC1([C@@]2(C)COC(N)=N2)CC1 87368844 573900710 /nfs/dbraw/zinc/90/07/10/573900710.db2.gz YSIMRKQWRYJYLR-MRVPVSSYSA-N 0 0 154.213 0.890 10 0 ACAERN CC1CC[NH+]([C@@H](CO)C(=O)[O-])CC1 84450406 573900738 /nfs/dbraw/zinc/90/07/38/573900738.db2.gz PHQJZCDHFUDZNI-QMMMGPOBSA-N 0 0 187.239 0.164 10 0 ACAERN Nc1c2c(nn1C1CCC1)CNC2 257902764 573900768 /nfs/dbraw/zinc/90/07/68/573900768.db2.gz PFYSQKCJQMOAKR-UHFFFAOYSA-N 0 0 178.239 0.794 10 0 ACAERN CC(C)(O)[C@H]1CCNC(=O)C1 238190465 573900793 /nfs/dbraw/zinc/90/07/93/573900793.db2.gz DLBMFRYZLYAMDZ-LURJTMIESA-N 0 0 157.213 0.284 10 0 ACAERN CC(C)c1nnc([C@@H](N)[C@H](C)O)o1 238190138 573900801 /nfs/dbraw/zinc/90/08/01/573900801.db2.gz GXHHAWGWGRSKAK-WDSKDSINSA-N 0 0 185.227 0.574 10 0 ACAERN C[C@@H]1CC(=O)N([C@@H]2COC[C@H]2O)[C@@H]1C 687967039 573900847 /nfs/dbraw/zinc/90/08/47/573900847.db2.gz PYEPVWSYBZGHHM-FNCVBFRFSA-N 0 0 199.250 0.003 10 0 ACAERN CC1(C)C=NC(C)(C)[C@@H](O)O1 238189416 573900869 /nfs/dbraw/zinc/90/08/69/573900869.db2.gz XIHFTROONYMYBW-LURJTMIESA-N 0 0 157.213 0.963 10 0 ACAERN CC(C)S(=O)(=O)C1(CO)CCC1 259225390 573900873 /nfs/dbraw/zinc/90/08/73/573900873.db2.gz MSBAERNQBNXJKN-UHFFFAOYSA-N 0 0 192.280 0.725 10 0 ACAERN C[C@@H]1CC(=O)N([C@@H]2COC[C@@H]2O)[C@@H]1C 687967037 573900903 /nfs/dbraw/zinc/90/09/03/573900903.db2.gz PYEPVWSYBZGHHM-BGZDPUMWSA-N 0 0 199.250 0.003 10 0 ACAERN CCS(=O)(=O)C1(C(=O)OC)CC1 259225372 573900919 /nfs/dbraw/zinc/90/09/19/573900919.db2.gz MRSUUJZSHXALIO-UHFFFAOYSA-N 0 0 192.236 0.127 10 0 ACAERN OCCCCOCCCO 80483010 573900923 /nfs/dbraw/zinc/90/09/23/573900923.db2.gz PMQVYMYYAIMSRP-UHFFFAOYSA-N 0 0 148.202 0.158 10 0 ACAERN NNc1nc(-c2ccc[nH]2)c[nH]1 259226351 573900935 /nfs/dbraw/zinc/90/09/35/573900935.db2.gz ZUNNUJAGHADZGP-UHFFFAOYSA-N 0 0 163.184 0.690 10 0 ACAERN CC[NH2+]Cc1cnc(C(=O)[O-])n1C 258175456 573900942 /nfs/dbraw/zinc/90/09/42/573900942.db2.gz MNICREWWEKIHFD-UHFFFAOYSA-N 0 0 183.211 0.228 10 0 ACAERN Cc1cc(N2CCC(O)CC2)n[nH]1 76605472 573900955 /nfs/dbraw/zinc/90/09/55/573900955.db2.gz IRSHEQRBTFCAEO-UHFFFAOYSA-N 0 0 181.239 0.679 10 0 ACAERN C[C@@](F)(C(=O)[O-])C1=CC[NH2+]CC1 257902733 573900959 /nfs/dbraw/zinc/90/09/59/573900959.db2.gz PECJQDRYKUBJOI-QMMMGPOBSA-N 0 0 173.187 0.719 10 0 ACAERN CC1(C)O[C@H]1C(=O)[C@H]1CO1 238189866 573900189 /nfs/dbraw/zinc/90/01/89/573900189.db2.gz UXBRXJPWSFHKMV-XINAWCOVSA-N 0 0 142.154 0.132 10 0 ACAERN COc1ccn2c(N)nnc2c1 258443580 573902524 /nfs/dbraw/zinc/90/25/24/573902524.db2.gz FHPMAAPVNDSJMM-UHFFFAOYSA-N 0 0 164.168 0.320 10 0 ACAERN NNCNc1ccc(F)cc1F 258997897 573902526 /nfs/dbraw/zinc/90/25/26/573902526.db2.gz DVNMZGWPOWNPTK-UHFFFAOYSA-N 0 0 173.166 0.798 10 0 ACAERN C[C@@H](OCCC(F)(F)F)C(N)=O 131691161 573902537 /nfs/dbraw/zinc/90/25/37/573902537.db2.gz PCYWBLZIARHJJN-SCSAIBSYSA-N 0 0 185.145 0.829 10 0 ACAERN CCOC(=O)CN[C@@H](C)CSC 127432009 573902546 /nfs/dbraw/zinc/90/25/46/573902546.db2.gz CUQITHFBXXVHMJ-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN C[C@](F)(C(=O)[O-])C1=CC[NH2+]CC1 257902732 573901854 /nfs/dbraw/zinc/90/18/54/573901854.db2.gz PECJQDRYKUBJOI-MRVPVSSYSA-N 0 0 173.187 0.719 10 0 ACAERN CCOC(=O)[C@@H](C(C)C)N(C)C=O 259583849 573901896 /nfs/dbraw/zinc/90/18/96/573901896.db2.gz FYGQLFRIFNSNBZ-MRVPVSSYSA-N 0 0 187.239 0.662 10 0 ACAERN CC(=O)CN1N[C@](C)(C2CC2)CC1=O 257902850 573901951 /nfs/dbraw/zinc/90/19/51/573901951.db2.gz YZVGKKJETTXJFN-JTQLQIEISA-N 0 0 196.250 0.481 10 0 ACAERN O=c1[nH]c(CCO)nc2c1CSC2 257903244 573902609 /nfs/dbraw/zinc/90/26/09/573902609.db2.gz WADMLSBRNYCTFB-UHFFFAOYSA-N 0 0 198.247 0.464 10 0 ACAERN CN(CNN)CC1CCC1 258998000 573902041 /nfs/dbraw/zinc/90/20/41/573902041.db2.gz DXISKULJTRMTPS-UHFFFAOYSA-N 0 0 143.234 0.139 10 0 ACAERN CC(C)c1nc2c(o1)CNC[C@@H]2O 76606604 573902056 /nfs/dbraw/zinc/90/20/56/573902056.db2.gz RRTHSUWWYDHJPV-LURJTMIESA-N 0 0 182.223 0.935 10 0 ACAERN CC1=CN=CN([C@@H]2CC[C@@H](CO)O2)C1 238175583 573902087 /nfs/dbraw/zinc/90/20/87/573902087.db2.gz JSOUPGWPJKRTSA-UWVGGRQHSA-N 0 0 196.250 0.732 10 0 ACAERN CC(C)(O)[C@H](O)/C=C/CCO 238189747 573902156 /nfs/dbraw/zinc/90/21/56/573902156.db2.gz SIVJLTHOECLLRO-OHCKJTPYSA-N 0 0 160.213 0.057 10 0 ACAERN C[C@@]1(Cl)OC(=O)O[C@@]1(O)Cl 306774380 573902161 /nfs/dbraw/zinc/90/21/61/573902161.db2.gz JYLAIHIILPVGOA-QWWZWVQMSA-N 0 0 186.978 0.993 10 0 ACAERN C[NH2+][C@@H](/C=C/C(=O)[O-])c1cc[nH]c1 259230321 573902178 /nfs/dbraw/zinc/90/21/78/573902178.db2.gz GLJUNPSMPYGCFH-SGJFDWMWSA-N 0 0 180.207 0.916 10 0 ACAERN CC1=C(C(N)=O)C(=O)OC1(C)C 238189661 573902185 /nfs/dbraw/zinc/90/21/85/573902185.db2.gz HXUVJTNBJCLGBK-UHFFFAOYSA-N 0 0 169.180 0.124 10 0 ACAERN CC1(C)O[C@@H]2C[C@@H]2C1=O 238189936 573902208 /nfs/dbraw/zinc/90/22/08/573902208.db2.gz RVHDIIAHUPRSSG-CRCLSJGQSA-N 0 0 126.155 0.753 10 0 ACAERN CCC[N@@H+]1CCC[C@@](N)(C(=O)[O-])C1 259226599 573902224 /nfs/dbraw/zinc/90/22/24/573902224.db2.gz HAEQXRZDHSRSDF-VIFPVBQESA-N 0 0 186.255 0.274 10 0 ACAERN CC1(C)O[C@H](O)C(C)(C)[C@H](O)C1=O 238189453 573902227 /nfs/dbraw/zinc/90/22/27/573902227.db2.gz SMLGSWGTYZVHBZ-VDTYLAMSSA-N 0 0 188.223 0.070 10 0 ACAERN NCC(=O)c1ccc(O)c(N)c1 259583574 573902235 /nfs/dbraw/zinc/90/22/35/573902235.db2.gz YKBZWENRTFCEMR-UHFFFAOYSA-N 0 0 166.180 0.116 10 0 ACAERN COc1ccc(CNN)c(OC)n1 393569228 573902244 /nfs/dbraw/zinc/90/22/44/573902244.db2.gz SNIWNBYDBQVDOE-UHFFFAOYSA-N 0 0 183.211 0.062 10 0 ACAERN CC(C)(O)[C@H](O)[C@H]1CCCO1 238189712 573902261 /nfs/dbraw/zinc/90/22/61/573902261.db2.gz PHYNJANWGNGJNO-RNFRBKRXSA-N 0 0 160.213 0.297 10 0 ACAERN CC[C@@H]1C[C@]2(CCC[C@@H]2O)C(=O)N1 76608017 573902626 /nfs/dbraw/zinc/90/26/26/573902626.db2.gz ADIGREZZGIDWSH-WEDXCCLWSA-N 0 0 183.251 0.816 10 0 ACAERN CC1(C)O[C@H]2C[C@@H]1CC[C@@]2(O)CO 238190710 573902294 /nfs/dbraw/zinc/90/22/94/573902294.db2.gz MPZOQLKJUGDEHA-OYNCUSHFSA-N 0 0 186.251 0.687 10 0 ACAERN Nc1ccc2c(c1)no[n+]2[O-] 258520992 573902628 /nfs/dbraw/zinc/90/26/28/573902628.db2.gz MFQDDZIVMDFZAX-UHFFFAOYSA-N 0 0 151.125 0.043 10 0 ACAERN COC(=O)C[C@@H]1CS[C@H](C)C1=O 259583782 573902316 /nfs/dbraw/zinc/90/23/16/573902316.db2.gz KNYNCMKJRCDBOB-PHDIDXHHSA-N 0 0 188.248 0.870 10 0 ACAERN CN(C#N)CCc1cc[nH]c1 259231461 573902633 /nfs/dbraw/zinc/90/26/33/573902633.db2.gz BNMQFDGXFBWIQU-UHFFFAOYSA-N 0 0 149.197 0.970 10 0 ACAERN CCOC(=O)CN[C@H](C)CSC 127432250 573902338 /nfs/dbraw/zinc/90/23/38/573902338.db2.gz CUQITHFBXXVHMJ-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN COC(=O)C[C@@H]1CS[C@@H](C)C1=O 259583779 573902341 /nfs/dbraw/zinc/90/23/41/573902341.db2.gz KNYNCMKJRCDBOB-NTSWFWBYSA-N 0 0 188.248 0.870 10 0 ACAERN CC(C)(O)[C@H](O)c1ccncc1 238189836 573902351 /nfs/dbraw/zinc/90/23/51/573902351.db2.gz ZIKUTBBIJUJKEI-MRVPVSSYSA-N 0 0 167.208 0.886 10 0 ACAERN CCNC(=O)[C@@H](C)SCCOC 41366648 573902353 /nfs/dbraw/zinc/90/23/53/573902353.db2.gz KBPWDFQPDNICHI-SSDOTTSWSA-N 0 0 191.296 0.891 10 0 ACAERN Cc1csc(CS(N)(=O)=O)n1 87397339 573902359 /nfs/dbraw/zinc/90/23/59/573902359.db2.gz VIQFAADAPSZFSM-UHFFFAOYSA-N 0 0 192.265 0.240 10 0 ACAERN NC(=O)CCOCCC(F)(F)F 131690711 573902404 /nfs/dbraw/zinc/90/24/04/573902404.db2.gz ZYCPYOROOZOJGG-UHFFFAOYSA-N 0 0 185.145 0.831 10 0 ACAERN NNCc1ccc2nc(N)sc2c1 259225101 573902498 /nfs/dbraw/zinc/90/24/98/573902498.db2.gz OQXCNAWOWSTGDK-UHFFFAOYSA-N 0 0 194.263 0.842 10 0 ACAERN CC(C)(O)c1c(N)cccc1CO 238193124 573904165 /nfs/dbraw/zinc/90/41/65/573904165.db2.gz SELJMBOUGMSKGI-UHFFFAOYSA-N 0 0 181.235 0.989 10 0 ACAERN C[C@@H]([NH3+])c1noc([C@H]2CCCN2C)n1 257904075 573904211 /nfs/dbraw/zinc/90/42/11/573904211.db2.gz DUNIPSKIEBFIGJ-RNFRBKRXSA-N 0 0 196.254 0.856 10 0 ACAERN Cc1ccc(C(=O)NCCF)c(N)n1 688752065 573904252 /nfs/dbraw/zinc/90/42/52/573904252.db2.gz OPXCISZXSSGTGP-UHFFFAOYSA-N 0 0 197.213 0.672 10 0 ACAERN CC(C)C[C@H]([NH3+])C[P@@](=O)([O-])O 238191747 573904303 /nfs/dbraw/zinc/90/43/03/573904303.db2.gz KWOGQNGIHJVCDT-LURJTMIESA-N 0 0 181.172 0.538 10 0 ACAERN CC(C)(C)C1(NN)COC1 259226359 573904310 /nfs/dbraw/zinc/90/43/10/573904310.db2.gz ZUVQXJGPFIUJMV-UHFFFAOYSA-N 0 0 144.218 0.265 10 0 ACAERN O=C([O-])C1=C(C2CC2)CC[NH2+]C1 258450261 573904331 /nfs/dbraw/zinc/90/43/31/573904331.db2.gz FXMGCPOMWLUSDR-UHFFFAOYSA-N 0 0 167.208 0.771 10 0 ACAERN Cc1cc(C)c(OCC(N)=O)cc1N 235788364 573904351 /nfs/dbraw/zinc/90/43/51/573904351.db2.gz LVDPWRVTVCIHPD-UHFFFAOYSA-N 0 0 194.234 0.750 10 0 ACAERN COCC(=O)OC[C@H]1CC[C@@H](C)O1 308461657 573904358 /nfs/dbraw/zinc/90/43/58/573904358.db2.gz HSOBNEWAYQDOKB-HTQZYQBOSA-N 0 0 188.223 0.744 10 0 ACAERN CC1(C)C[C@H](O)CN1C(=O)C1CC1 258997738 573904386 /nfs/dbraw/zinc/90/43/86/573904386.db2.gz BXCHQNFMCGQUFW-QMMMGPOBSA-N 0 0 183.251 0.768 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](F)C1CC1 258450249 573904398 /nfs/dbraw/zinc/90/43/98/573904398.db2.gz FWIUXOUXWYOVNU-CRCLSJGQSA-N 0 0 147.149 0.146 10 0 ACAERN C[C@]1(O)CCN(c2ncccc2N)C1 235783473 573904401 /nfs/dbraw/zinc/90/44/01/573904401.db2.gz LLQZLOFXIVNDJP-JTQLQIEISA-N 0 0 193.250 0.625 10 0 ACAERN NOCc1nccs1 87391960 573904408 /nfs/dbraw/zinc/90/44/08/573904408.db2.gz UUWQJQKAADVHSA-UHFFFAOYSA-N 0 0 130.172 0.533 10 0 ACAERN O=C([O-])c1cnoc1C[NH2+]C1CC1 257896037 573904490 /nfs/dbraw/zinc/90/44/90/573904490.db2.gz JUSFDXZSNCSPCF-UHFFFAOYSA-N 0 0 182.179 0.625 10 0 ACAERN Cc1ccccc1[C@H](CO)CNN 257903754 573904501 /nfs/dbraw/zinc/90/45/01/573904501.db2.gz PHFWDHDXKFJNQA-VIFPVBQESA-N 0 0 180.251 0.534 10 0 ACAERN Nc1nc[nH]c1C[NH+]1CCCC1 257904072 573904518 /nfs/dbraw/zinc/90/45/18/573904518.db2.gz LCDUFYYJKJTMHG-UHFFFAOYSA-N 0 0 166.228 0.588 10 0 ACAERN COC(=O)C(C)(C)Nc1cnccn1 259224864 573904526 /nfs/dbraw/zinc/90/45/26/573904526.db2.gz BCBVGFQNRKINSZ-UHFFFAOYSA-N 0 0 195.222 0.840 10 0 ACAERN Cc1nc2nc(F)nc(N)c2[nH]1 45821110 573904527 /nfs/dbraw/zinc/90/45/27/573904527.db2.gz CRVNOVGUCKJTIS-UHFFFAOYSA-N 0 0 167.147 0.383 10 0 ACAERN OCc1nccn1Cc1nccs1 87393919 573904547 /nfs/dbraw/zinc/90/45/47/573904547.db2.gz WCOIBGMDYVSMAT-UHFFFAOYSA-N 0 0 195.247 0.880 10 0 ACAERN CCc1ccc(C[C@@H](N)C(=O)OC)o1 44327280 573904550 /nfs/dbraw/zinc/90/45/50/573904550.db2.gz JIAWXLIXNCZBSW-SECBINFHSA-N 0 0 197.234 0.885 10 0 ACAERN CC1=N[C@@H]2[C@H](O)CC[C@@H]2C1 238193106 573904582 /nfs/dbraw/zinc/90/45/82/573904582.db2.gz AEANZZXWDWNPBX-PRJMDXOYSA-N 0 0 139.198 0.991 10 0 ACAERN CC(C)(O)[C@]1(O)CCCC[C@H]1O 238192729 573904594 /nfs/dbraw/zinc/90/45/94/573904594.db2.gz GSJJJCSYEUBUNS-APPZFPTMSA-N 0 0 174.240 0.423 10 0 ACAERN COC(=O)c1noc(N)c1C1CC1 257903773 573904604 /nfs/dbraw/zinc/90/46/04/573904604.db2.gz PHPYSIQUYGIBMS-UHFFFAOYSA-N 0 0 182.179 0.921 10 0 ACAERN CCn1ncnc1[C@@H](NC)[C@H](C)OC 308465227 573904613 /nfs/dbraw/zinc/90/46/13/573904613.db2.gz HOUFWCUYYZLRPX-YUMQZZPRSA-N 0 0 198.270 0.593 10 0 ACAERN O=C([O-])Cc1nc([C@@H]2CCC[NH2+]2)co1 258178232 573904618 /nfs/dbraw/zinc/90/46/18/573904618.db2.gz UUNPRDJTHHKTKV-LURJTMIESA-N 0 0 196.206 0.726 10 0 ACAERN CN(CNN)Cc1ccccc1F 259225564 573904626 /nfs/dbraw/zinc/90/46/26/573904626.db2.gz XZJBTWQZUZEYNE-UHFFFAOYSA-N 0 0 183.230 0.678 10 0 ACAERN CC[C@H](C)CNC=O 80675345 573904647 /nfs/dbraw/zinc/90/46/47/573904647.db2.gz KEEBWWNHBWULBD-LURJTMIESA-N 0 0 115.176 0.779 10 0 ACAERN Cc1nc(N)c2nc(C)c(C)nc2n1 45814605 573904661 /nfs/dbraw/zinc/90/46/61/573904661.db2.gz QXWGPARPVUBAEX-UHFFFAOYSA-N 0 0 189.222 0.927 10 0 ACAERN CC(C)OCC(=O)Cc1cnn(C)n1 308461848 573904675 /nfs/dbraw/zinc/90/46/75/573904675.db2.gz DPHZVGXOUISFFG-UHFFFAOYSA-N 0 0 197.238 0.352 10 0 ACAERN NOCC1(CCO)CCSCC1 257896064 573904683 /nfs/dbraw/zinc/90/46/83/573904683.db2.gz XYGIVFMNFKNRCP-UHFFFAOYSA-N 0 0 191.296 0.773 10 0 ACAERN C/C(=C\C(=O)[O-])C[N@@H+]1CC[C@](C)(O)C1 235780407 573904706 /nfs/dbraw/zinc/90/47/06/573904706.db2.gz SPHXMQRBWBEZEW-YVFTVSHDSA-N 0 0 199.250 0.474 10 0 ACAERN NCc1nc2c(o1)CSCC2=O 76628406 573904713 /nfs/dbraw/zinc/90/47/13/573904713.db2.gz VSCBKPWDZNFUNQ-UHFFFAOYSA-N 0 0 184.220 0.563 10 0 ACAERN CC(C)C[C@@H]1OC(=O)N(C)[C@@H]1CO 258177464 573904747 /nfs/dbraw/zinc/90/47/47/573904747.db2.gz MMQGYPAXPMVNJZ-SFYZADRCSA-N 0 0 187.239 0.844 10 0 ACAERN Cn1cc([C@@H](CCC2CC2)NN)nn1 308461992 573904748 /nfs/dbraw/zinc/90/47/48/573904748.db2.gz GPHCBMUCDVTPPT-MRVPVSSYSA-N 0 0 195.270 0.510 10 0 ACAERN CCNC(=O)c1ccn(C)c1N 257904018 573904757 /nfs/dbraw/zinc/90/47/57/573904757.db2.gz LBMFNYMBPCKOCA-UHFFFAOYSA-N 0 0 167.212 0.357 10 0 ACAERN CC(C)C[C@@H]1OC(=O)N(C)[C@H]1CO 258177466 573904762 /nfs/dbraw/zinc/90/47/62/573904762.db2.gz MMQGYPAXPMVNJZ-YUMQZZPRSA-N 0 0 187.239 0.844 10 0 ACAERN NC(=O)[C@H]1CCNc2ccc(O)cc21 257904103 573904967 /nfs/dbraw/zinc/90/49/67/573904967.db2.gz ZDNJXZWJOCONBN-ZETCQYMHSA-N 0 0 192.218 0.777 10 0 ACAERN CC(C)c1noc(NC(=N)N)n1 238191185 573904801 /nfs/dbraw/zinc/90/48/01/573904801.db2.gz UYYUTXFJDMDUTM-UHFFFAOYSA-N 0 0 169.188 0.498 10 0 ACAERN CC(C)NCS(=O)(=O)C(C)C 259230435 573904823 /nfs/dbraw/zinc/90/48/23/573904823.db2.gz NBCCCMYNSWAQDS-UHFFFAOYSA-N 0 0 179.285 0.765 10 0 ACAERN CONCc1nnc(C2CC2)n1C 308461692 573904856 /nfs/dbraw/zinc/90/48/56/573904856.db2.gz HTQNETSBPYAOLV-UHFFFAOYSA-N 0 0 182.227 0.344 10 0 ACAERN NCc1noc(-c2cccc(O)c2)n1 257896137 573904896 /nfs/dbraw/zinc/90/48/96/573904896.db2.gz CYDQENZPOFACKF-UHFFFAOYSA-N 0 0 191.190 0.901 10 0 ACAERN Cc1ccnn1Cc1cn(C)nn1 235789945 573904905 /nfs/dbraw/zinc/90/49/05/573904905.db2.gz VNKXAALMCMYVHW-UHFFFAOYSA-N 0 0 177.211 0.368 10 0 ACAERN CC(C)c1snc(N)c1C(N)=O 238192619 573904931 /nfs/dbraw/zinc/90/49/31/573904931.db2.gz VSZCPUOMXRWUFT-UHFFFAOYSA-N 0 0 185.252 0.948 10 0 ACAERN O=Cc1cc([C@@H]2CCOC2)no1 45814239 573904953 /nfs/dbraw/zinc/90/49/53/573904953.db2.gz ISRDMSCRHFEPCF-ZCFIWIBFSA-N 0 0 167.164 0.991 10 0 ACAERN C[C@]1(O)CCN(c2nccc(N)n2)C1 235783160 573904963 /nfs/dbraw/zinc/90/49/63/573904963.db2.gz RCEIBUIKYJVPLU-VIFPVBQESA-N 0 0 194.238 0.020 10 0 ACAERN NNC[C@H](O)C1CCCC1 258450258 573906058 /nfs/dbraw/zinc/90/60/58/573906058.db2.gz FXASTJFEWRVEBV-ZETCQYMHSA-N 0 0 144.218 0.001 10 0 ACAERN O=Cc1ccc2nc(CCO)nn2c1 257903855 573906067 /nfs/dbraw/zinc/90/60/67/573906067.db2.gz IBZWMONXJVPRAY-UHFFFAOYSA-N 0 0 191.190 0.077 10 0 ACAERN COCc1nnc2ccccn12 258450852 573906105 /nfs/dbraw/zinc/90/61/05/573906105.db2.gz GCEJPGLUANBTLC-UHFFFAOYSA-N 0 0 163.180 0.876 10 0 ACAERN C[C@H](OCCC(F)(F)F)C(N)=O 131690959 573906109 /nfs/dbraw/zinc/90/61/09/573906109.db2.gz PCYWBLZIARHJJN-BYPYZUCNSA-N 0 0 185.145 0.829 10 0 ACAERN Cc1[nH]c(=O)n(CC(C)C)c(=O)c1C 238191055 573906177 /nfs/dbraw/zinc/90/61/77/573906177.db2.gz WCGJBOQWELZCOZ-UHFFFAOYSA-N 0 0 196.250 0.809 10 0 ACAERN COCC(=O)OC[C@H]1CC[C@H](C)O1 308461659 573906190 /nfs/dbraw/zinc/90/61/90/573906190.db2.gz HSOBNEWAYQDOKB-JGVFFNPUSA-N 0 0 188.223 0.744 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/nfs/dbraw/zinc/90/84/35/573908435.db2.gz YWGOHMFBGDLNSJ-UHFFFAOYSA-N 0 0 140.186 0.396 10 0 ACAERN CONCc1cccnc1OC 87414997 573908436 /nfs/dbraw/zinc/90/84/36/573908436.db2.gz QHFBCCMHTJIPPG-UHFFFAOYSA-N 0 0 168.196 0.741 10 0 ACAERN CC(C)(C)[C@H]1CC(=O)N(CCO)O1 257896681 573908468 /nfs/dbraw/zinc/90/84/68/573908468.db2.gz OGOOFGQWIPALRO-SSDOTTSWSA-N 0 0 187.239 0.557 10 0 ACAERN CC(C)[C@H](CN(C)C)[NH2+]CC(=O)[O-] 44386851 573908472 /nfs/dbraw/zinc/90/84/72/573908472.db2.gz ILJFLRARYCRNJU-QMMMGPOBSA-N 0 0 188.271 0.247 10 0 ACAERN CC(C)OCN1C(=O)NC(=O)[C@H]1C 238195277 573908485 /nfs/dbraw/zinc/90/84/85/573908485.db2.gz MXDXDMKOSUZFHG-ZCFIWIBFSA-N 0 0 186.211 0.309 10 0 ACAERN COC(=O)[C@@H]1C[C@H](C(C)C)NC1=O 215500276 573908505 /nfs/dbraw/zinc/90/85/05/573908505.db2.gz FDYRUKQSVREGJV-RNFRBKRXSA-N 0 0 185.223 0.320 10 0 ACAERN COc1n[nH]c(Cl)n1 80729627 573908509 /nfs/dbraw/zinc/90/85/09/573908509.db2.gz WISHSJZPHZENIX-UHFFFAOYSA-N 0 0 133.538 0.467 10 0 ACAERN 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/nfs/dbraw/zinc/91/10/25/573911025.db2.gz YBTTZKHBZYTDFN-UHFFFAOYSA-N 0 0 189.174 0.950 10 0 ACAERN CC(C)OC(=O)/C=C/CO 238183082 573911060 /nfs/dbraw/zinc/91/10/60/573911060.db2.gz FYWTXNWPBVFFTF-ONEGZZNKSA-N 0 0 144.170 0.487 10 0 ACAERN CC[C@@H]1[C@H](C[NH3+])[C@H]1C(=O)[O-] 258521238 573911111 /nfs/dbraw/zinc/91/11/11/573911111.db2.gz MHNNDQNTXUHWJD-SRQIZXRXSA-N 0 0 143.186 0.302 10 0 ACAERN CCOc1ncnc(Cl)n1 80821501 573911117 /nfs/dbraw/zinc/91/11/17/573911117.db2.gz WRKBZGPVDGLEKX-UHFFFAOYSA-N 0 0 159.576 0.924 10 0 ACAERN CC1(C)C=NC(C)(C)[C@H](O)O1 238182981 573911172 /nfs/dbraw/zinc/91/11/72/573911172.db2.gz XIHFTROONYMYBW-ZCFIWIBFSA-N 0 0 157.213 0.963 10 0 ACAERN C[C@@H](O)CN1O[C@@H](C2CC2)CC1=O 257896685 573911178 /nfs/dbraw/zinc/91/11/78/573911178.db2.gz OGOOITPERQVVCQ-HTRCEHHLSA-N 0 0 185.223 0.310 10 0 ACAERN CCNCc1nnns1 259580635 573911181 /nfs/dbraw/zinc/91/11/81/573911181.db2.gz VQQICKYRPQCAFD-UHFFFAOYSA-N 0 0 144.203 0.043 10 0 ACAERN C[C@@H](O)COC[C@@H]1CCCCO1 44473700 573911185 /nfs/dbraw/zinc/91/11/85/573911185.db2.gz CNMLYDDZOZCYGU-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN CN1CC(C(=O)[O-])([NH+]2CCCCC2)C1 257896284 573911277 /nfs/dbraw/zinc/91/12/77/573911277.db2.gz VDZOVZLJYANWGF-UHFFFAOYSA-N 0 0 198.266 0.241 10 0 ACAERN CC[C@H]1CCNC(=O)[C@@H]1C(=O)OC 215500597 573911298 /nfs/dbraw/zinc/91/12/98/573911298.db2.gz NOBDSJCCFVCUOJ-NKWVEPMBSA-N 0 0 185.223 0.322 10 0 ACAERN O[C@@H](C1CC1)[C@@H]1CCOC1 84686825 573911367 /nfs/dbraw/zinc/91/13/67/573911367.db2.gz QEMWESUQHRUZIX-SFYZADRCSA-N 0 0 142.198 0.794 10 0 ACAERN C[C@@H]1CCc2cnc(CO)n2C1 258454962 573911372 /nfs/dbraw/zinc/91/13/72/573911372.db2.gz GLCVAZYQPQRPLP-SSDOTTSWSA-N 0 0 166.224 0.958 10 0 ACAERN COC[C@@H](N)c1nnc(C2CC2)o1 238383511 573911400 /nfs/dbraw/zinc/91/14/00/573911400.db2.gz CVFIBWWPANNKOT-ZCFIWIBFSA-N 0 0 183.211 0.593 10 0 ACAERN CC(=O)O[C@@H]1CCC(=O)[C@@H](O)C1 238183451 573911418 /nfs/dbraw/zinc/91/14/18/573911418.db2.gz OBSXVXKQTRDKRC-SVRRBLITSA-N 0 0 172.180 0.032 10 0 ACAERN CC1(C)O[C@@H]1C(=O)[C@H]1CO1 238183644 573911429 /nfs/dbraw/zinc/91/14/29/573911429.db2.gz UXBRXJPWSFHKMV-INEUFUBQSA-N 0 0 142.154 0.132 10 0 ACAERN CCn1nc(C(=O)OC)c(C)c1N 257896820 573911458 /nfs/dbraw/zinc/91/14/58/573911458.db2.gz OIJXJFFLGBKWLH-UHFFFAOYSA-N 0 0 183.211 0.580 10 0 ACAERN CCOCCOCC(=O)OC1CC1 393570701 573911464 /nfs/dbraw/zinc/91/14/64/573911464.db2.gz XCHXVOSVDZRHSH-UHFFFAOYSA-N 0 0 188.223 0.745 10 0 ACAERN O=CC(=O)c1cscn1 80815112 573911506 /nfs/dbraw/zinc/91/15/06/573911506.db2.gz SYOBCINFXXRWOW-UHFFFAOYSA-N 0 0 141.151 0.525 10 0 ACAERN CCc1noc([C@H](C)O)n1 84672628 573910750 /nfs/dbraw/zinc/91/07/50/573910750.db2.gz QQTBBDLINPXZJX-BYPYZUCNSA-N 0 0 142.158 0.685 10 0 ACAERN [NH3+][C@@H]1CSC[C@H](C(=O)[O-])C1 258454975 573913480 /nfs/dbraw/zinc/91/34/80/573913480.db2.gz GLLVCURZVVKTEX-UHNVWZDZSA-N 0 0 161.226 0.151 10 0 ACAERN Cc1cc(C[NH2+][C@@H](C)CC(=O)[O-])no1 44724748 573913482 /nfs/dbraw/zinc/91/34/82/573913482.db2.gz ASYXRLFUKYXNGX-LURJTMIESA-N 0 0 198.222 0.936 10 0 ACAERN CC(C)n1cc(C(N)=O)ccc1=O 238182476 573913500 /nfs/dbraw/zinc/91/35/00/573913500.db2.gz XZLQZODZHFJECM-UHFFFAOYSA-N 0 0 180.207 0.528 10 0 ACAERN CC(C)OC(=O)Nc1n[nH]cc1N 87419538 573913510 /nfs/dbraw/zinc/91/35/10/573913510.db2.gz VAQLVKIUXFMXAZ-UHFFFAOYSA-N 0 0 184.199 0.949 10 0 ACAERN CN1CC[C@@H](CCO)C(F)(F)C1 257898125 573913519 /nfs/dbraw/zinc/91/35/19/573913519.db2.gz ONIVMGMHWWBJRC-ZETCQYMHSA-N 0 0 179.210 0.956 10 0 ACAERN CCN(C)C(=O)Nc1c(N)cnn1C 87419554 573913520 /nfs/dbraw/zinc/91/35/20/573913520.db2.gz VCUZQUFQMVWFBO-UHFFFAOYSA-N 0 0 197.242 0.486 10 0 ACAERN CC(C)[C@@H]1CN(C)NC(=O)O1 258454910 573913522 /nfs/dbraw/zinc/91/35/22/573913522.db2.gz GKEUPUPTUXRYIF-LURJTMIESA-N 0 0 158.201 0.598 10 0 ACAERN COCC[C@@H](O)[C@@H]1CCOC1 84686828 573913535 /nfs/dbraw/zinc/91/35/35/573913535.db2.gz OJHKANQJZLDKBU-HTQZYQBOSA-N 0 0 160.213 0.420 10 0 ACAERN CC1(C)O[C@@H](O)C(C)(C)[C@H](O)C1=O 238183040 573912847 /nfs/dbraw/zinc/91/28/47/573912847.db2.gz SMLGSWGTYZVHBZ-IYSWYEEDSA-N 0 0 188.223 0.070 10 0 ACAERN C[C@H](O)C(=O)Nc1ncc(F)s1 642823396 573912848 /nfs/dbraw/zinc/91/28/48/573912848.db2.gz PTTRZTJUOJQGIN-VKHMYHEASA-N 0 0 189.191 0.158 10 0 ACAERN CC(C)[C@H]1SCN[C@@H]1C(N)=O 238182464 573912866 /nfs/dbraw/zinc/91/28/66/573912866.db2.gz CRYIPTFMVCIMSD-NTSWFWBYSA-N 0 0 174.269 0.159 10 0 ACAERN CC(C)N1C(=O)OCC[C@@H]1CCO 259236472 573912870 /nfs/dbraw/zinc/91/28/70/573912870.db2.gz HRWMWYCBTOLFIK-QMMMGPOBSA-N 0 0 187.239 0.988 10 0 ACAERN O=C1CN2CCC[C@H](O)C2=N1 258451578 573912904 /nfs/dbraw/zinc/91/29/04/573912904.db2.gz FYKHJEACXOVFLB-YFKPBYRVSA-N 0 0 154.169 0.416 10 0 ACAERN CS(=O)(=O)Cc1cncc(N)c1 257897645 573912913 /nfs/dbraw/zinc/91/29/13/573912913.db2.gz KBZSSGKEQSOJIS-UHFFFAOYSA-N 0 0 186.236 0.208 10 0 ACAERN Nc1noc(C[C@@H]2CCCCO2)n1 87420030 573912916 /nfs/dbraw/zinc/91/29/16/573912916.db2.gz IIDDIBCVUJPVTH-LURJTMIESA-N 0 0 183.211 0.763 10 0 ACAERN CC[C@@H](C)C(=O)Nc1c(N)cnn1C 87419228 573912923 /nfs/dbraw/zinc/91/29/23/573912923.db2.gz FJACWCJSPSAUOW-ZCFIWIBFSA-N 0 0 196.254 0.987 10 0 ACAERN O=C1CN2CCC[C@@H](O)C2=N1 258451573 573912950 /nfs/dbraw/zinc/91/29/50/573912950.db2.gz FYKHJEACXOVFLB-RXMQYKEDSA-N 0 0 154.169 0.416 10 0 ACAERN CCCn1nncc1C(=O)C(=O)OC 716392336 573912964 /nfs/dbraw/zinc/91/29/64/573912964.db2.gz JPMAVSSTXOSACN-UHFFFAOYSA-N 0 0 197.194 0.044 10 0 ACAERN CC1=C[C@H]2NC(=O)NC(=O)[C@@]12C 238184118 573912965 /nfs/dbraw/zinc/91/29/65/573912965.db2.gz RHJAHDYUIOGBBM-XRGYYRRGSA-N 0 0 166.180 0.161 10 0 ACAERN COCCCc1ocnc1CO 87439505 573912985 /nfs/dbraw/zinc/91/29/85/573912985.db2.gz RLKDXUMLPHIALR-UHFFFAOYSA-N 0 0 171.196 0.746 10 0 ACAERN Cc1ccc(=O)n(CC(=O)C(C)C)n1 84717746 573912997 /nfs/dbraw/zinc/91/29/97/573912997.db2.gz AOQVVAXEDCUQIR-UHFFFAOYSA-N 0 0 194.234 0.777 10 0 ACAERN COC(=O)Nc1c(N)cnn1C 87419563 573913001 /nfs/dbraw/zinc/91/30/01/573913001.db2.gz DUNLGNDSDXKAHC-UHFFFAOYSA-N 0 0 170.172 0.181 10 0 ACAERN CN(C)c1nc(N)co1 257897452 573913022 /nfs/dbraw/zinc/91/30/22/573913022.db2.gz NOJLRSPATLIKAN-UHFFFAOYSA-N 0 0 127.147 0.323 10 0 ACAERN Cc1cccc(NC[C@@H](O)CO)c1N 235786833 573913028 /nfs/dbraw/zinc/91/30/28/573913028.db2.gz BGXKKUZFFUBETD-MRVPVSSYSA-N 0 0 196.250 0.342 10 0 ACAERN CC(C)(C)[C@@]([NH3+])(CF)C(=O)[O-] 258453435 573913029 /nfs/dbraw/zinc/91/30/29/573913029.db2.gz GIFVXMULFXXPDF-SSDOTTSWSA-N 0 0 163.192 0.784 10 0 ACAERN CC1(C)OC[C@H](Cc2c[nH]nc2N)O1 238183471 573913055 /nfs/dbraw/zinc/91/30/55/573913055.db2.gz POLINEREECECCJ-ZETCQYMHSA-N 0 0 197.238 0.686 10 0 ACAERN COCCCC1N=NC(=O)O1 87438955 573913059 /nfs/dbraw/zinc/91/30/59/573913059.db2.gz GLSCDICCDSPYDF-UHFFFAOYSA-N 0 0 158.157 0.354 10 0 ACAERN Cc1[nH]nc(NC(=O)C(C)C)c1N 87419322 573913080 /nfs/dbraw/zinc/91/30/80/573913080.db2.gz WHBLQTQHVXCACG-UHFFFAOYSA-N 0 0 182.227 0.895 10 0 ACAERN [NH3+]C[C@](CF)(C(=O)[O-])c1ccccc1 257898193 573913091 /nfs/dbraw/zinc/91/30/91/573913091.db2.gz YIGVIXRWTWOCOH-JTQLQIEISA-N 0 0 197.209 0.937 10 0 ACAERN Cn1ccnc1[C@H]1C[C@@H]1CO 306521902 573913100 /nfs/dbraw/zinc/91/31/00/573913100.db2.gz NZPPBYYKWPROSH-RQJHMYQMSA-N 0 0 152.197 0.516 10 0 ACAERN CC1(C)CC(=O)[C@@H](O)CO1 238182496 573913110 /nfs/dbraw/zinc/91/31/10/573913110.db2.gz TXGQNONASBNKBM-LURJTMIESA-N 0 0 144.170 0.115 10 0 ACAERN Nc1cc(N)c(=O)n(C2CC2)c1 258455030 573913141 /nfs/dbraw/zinc/91/31/41/573913141.db2.gz GMJSUJOTTNCGKY-UHFFFAOYSA-N 0 0 165.196 0.348 10 0 ACAERN COC(=O)[C@@](C)(NC=O)C1CCCC1 238384980 573913149 /nfs/dbraw/zinc/91/31/49/573913149.db2.gz SGYKITCXGCQKTB-JTQLQIEISA-N 0 0 199.250 0.854 10 0 ACAERN CC[C@H](C)C(=O)Nc1c(N)cnn1C 87419229 573913170 /nfs/dbraw/zinc/91/31/70/573913170.db2.gz FJACWCJSPSAUOW-LURJTMIESA-N 0 0 196.254 0.987 10 0 ACAERN CC(C)NC(=O)Nc1n[nH]cc1N 87419536 573913193 /nfs/dbraw/zinc/91/31/93/573913193.db2.gz MFQUNAYMDHOYDD-UHFFFAOYSA-N 0 0 183.215 0.522 10 0 ACAERN COCCCC1(O)CC1 87438552 573913203 /nfs/dbraw/zinc/91/32/03/573913203.db2.gz BOZWNTVMKKUDDF-UHFFFAOYSA-N 0 0 130.187 0.938 10 0 ACAERN Cn1ncc(N)c1NC(=O)C1CC1 87419183 573913244 /nfs/dbraw/zinc/91/32/44/573913244.db2.gz MZSOCRRSADOCLK-UHFFFAOYSA-N 0 0 180.211 0.351 10 0 ACAERN CC(C)C(=O)Nc1n[nH]cc1N 87419116 573913273 /nfs/dbraw/zinc/91/32/73/573913273.db2.gz FLLCUZUVAJDTHZ-UHFFFAOYSA-N 0 0 168.200 0.586 10 0 ACAERN CC(C)OC(=O)Nc1c(N)cnn1C 87419560 573913280 /nfs/dbraw/zinc/91/32/80/573913280.db2.gz WFGIYCSPVKJXHH-UHFFFAOYSA-N 0 0 198.226 0.959 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)Nc1c(N)cnn1C 87419162 573913292 /nfs/dbraw/zinc/91/32/92/573913292.db2.gz GBGBKZJCCNHBBP-PHDIDXHHSA-N 0 0 194.238 0.597 10 0 ACAERN CC1(C)O[C@@H]1C(=O)[C@@H]1CO1 238183624 573913300 /nfs/dbraw/zinc/91/33/00/573913300.db2.gz UXBRXJPWSFHKMV-UJURSFKZSA-N 0 0 142.154 0.132 10 0 ACAERN COC1=NC=C(Cl)S1(=O)=O 258453639 573913319 /nfs/dbraw/zinc/91/33/19/573913319.db2.gz GLVNACXRATZJCD-UHFFFAOYSA-N 0 0 181.600 0.455 10 0 ACAERN OCCCc1ncc2c(n1)COC2 257898056 573913331 /nfs/dbraw/zinc/91/33/31/573913331.db2.gz OLADNSISZONWCL-UHFFFAOYSA-N 0 0 180.207 0.432 10 0 ACAERN Cc1ncccc1N1C(=O)CNC1=O 235797684 573913352 /nfs/dbraw/zinc/91/33/52/573913352.db2.gz SMCHXZAGEJJWDI-UHFFFAOYSA-N 0 0 191.190 0.446 10 0 ACAERN NCC(F)(F)[C@@H]1CCCS1(=O)=O 257897186 573913354 /nfs/dbraw/zinc/91/33/54/573913354.db2.gz VHYUOARHTMZEOX-YFKPBYRVSA-N 0 0 199.222 0.158 10 0 ACAERN CC(=O)C[C@@H]1CCOC[C@@H]1O 259235954 573913359 /nfs/dbraw/zinc/91/33/59/573913359.db2.gz KJPYLAMXJBWNTG-YUMQZZPRSA-N 0 0 158.197 0.363 10 0 ACAERN CC(C)CC(=O)Nc1c(N)cnn1C 87419167 573913367 /nfs/dbraw/zinc/91/33/67/573913367.db2.gz NEKQGRJUYWONFZ-UHFFFAOYSA-N 0 0 196.254 0.987 10 0 ACAERN Cc1[nH]nc(NC(=O)NC(C)C)c1N 87419578 573913380 /nfs/dbraw/zinc/91/33/80/573913380.db2.gz UKLAFCVXUZZZOB-UHFFFAOYSA-N 0 0 197.242 0.830 10 0 ACAERN [NH3+]C[C@@](CF)(C(=O)[O-])c1ccccc1 257898194 573913400 /nfs/dbraw/zinc/91/34/00/573913400.db2.gz YIGVIXRWTWOCOH-SNVBAGLBSA-N 0 0 197.209 0.937 10 0 ACAERN CN(CO)Cc1cccnc1 259004308 573913440 /nfs/dbraw/zinc/91/34/40/573913440.db2.gz ZFPJBMQRIZECCI-UHFFFAOYSA-N 0 0 152.197 0.463 10 0 ACAERN Nc1c[nH]nc1NC(=O)C1CCC1 87419098 573913443 /nfs/dbraw/zinc/91/34/43/573913443.db2.gz DBNNQXYLGQLQMR-UHFFFAOYSA-N 0 0 180.211 0.731 10 0 ACAERN Nc1noc(C[C@H]2CCCCO2)n1 87420031 573913449 /nfs/dbraw/zinc/91/34/49/573913449.db2.gz IIDDIBCVUJPVTH-ZCFIWIBFSA-N 0 0 183.211 0.763 10 0 ACAERN CC(=O)C[C@H]1CCOC[C@@H]1O 259235946 573913461 /nfs/dbraw/zinc/91/34/61/573913461.db2.gz KJPYLAMXJBWNTG-SFYZADRCSA-N 0 0 158.197 0.363 10 0 ACAERN O=C([O-])[C@@]12CCC[NH2+][C@H]1CSC2 257899356 573916438 /nfs/dbraw/zinc/91/64/38/573916438.db2.gz ORCPAZXNRKTZJX-POYBYMJQSA-N 0 0 187.264 0.556 10 0 ACAERN CC(=O)[C@@]1(O)CCCC[C@@]1(C)O 238185492 573916452 /nfs/dbraw/zinc/91/64/52/573916452.db2.gz LFRMBEVFHJVHRN-BDAKNGLRSA-N 0 0 172.224 0.632 10 0 ACAERN CO[C@@H](C)CCNC(=O)[C@H]1CCO1 308462790 573916457 /nfs/dbraw/zinc/91/64/57/573916457.db2.gz ICKXNPSYXFCMQE-JGVFFNPUSA-N 0 0 187.239 0.317 10 0 ACAERN CC(=O)[C@@]1(O)CCC=C[C@@H]1O 238185347 573916485 /nfs/dbraw/zinc/91/64/85/573916485.db2.gz WVMXHQSQCLCXFX-YUMQZZPRSA-N 0 0 156.181 0.017 10 0 ACAERN OCc1cnc(C[C@@H]2CCCO2)o1 258181757 573916505 /nfs/dbraw/zinc/91/65/05/573916505.db2.gz RZXGXQCXLJIQCD-ZETCQYMHSA-N 0 0 183.207 0.888 10 0 ACAERN Nc1cc2c([nH]c1=O)COCC2 258455164 573916512 /nfs/dbraw/zinc/91/65/12/573916512.db2.gz GNPCKTGGWDJUIL-UHFFFAOYSA-N 0 0 166.180 0.442 10 0 ACAERN O=C([O-])c1n[nH]cc1C[NH+]1CCCC1 257899135 573916518 /nfs/dbraw/zinc/91/65/18/573916518.db2.gz KHFKHXMXUJAUCX-UHFFFAOYSA-N 0 0 195.222 0.704 10 0 ACAERN CC(=O)[C@]1(O)C=CCC1 238185281 573916531 /nfs/dbraw/zinc/91/65/31/573916531.db2.gz IGUDOHAAFIOHMB-ZETCQYMHSA-N 0 0 126.155 0.657 10 0 ACAERN CNC(=O)c1nc(C(C)C)n[nH]1 87445635 573916546 /nfs/dbraw/zinc/91/65/46/573916546.db2.gz IENNPIGFISAHMH-UHFFFAOYSA-N 0 0 168.200 0.288 10 0 ACAERN O=Cc1cnc(CCO)s1 257899883 573917317 /nfs/dbraw/zinc/91/73/17/573917317.db2.gz BQQYCFUNEPLUEL-UHFFFAOYSA-N 0 0 157.194 0.490 10 0 ACAERN O[C@@H]1CCCc2nc(C3CC3)nn21 258180371 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/nfs/dbraw/zinc/92/08/45/573920845.db2.gz OQWCXHXNRIJQSG-ZETCQYMHSA-N 0 0 196.250 0.276 10 0 ACAERN CCNC(=O)c1nc(C(C)(C)C)n[nH]1 87445648 573920846 /nfs/dbraw/zinc/92/08/46/573920846.db2.gz CULJVSBDJJPFKA-UHFFFAOYSA-N 0 0 196.254 0.852 10 0 ACAERN Cc1nc(N)ncc1-n1ccnc1C 74275908 573920874 /nfs/dbraw/zinc/92/08/74/573920874.db2.gz OCDMIVRUBODFGG-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1n[nH]c(C(=O)NC(C)(C)C)n1 87445697 573920950 /nfs/dbraw/zinc/92/09/50/573920950.db2.gz SIGQLZXVAYTATK-UHFFFAOYSA-N 0 0 182.227 0.641 10 0 ACAERN COc1ccc(CNC=O)c(OC)c1 84889053 573920954 /nfs/dbraw/zinc/92/09/54/573920954.db2.gz FFHGXZMINVNKQO-UHFFFAOYSA-N 0 0 195.218 0.950 10 0 ACAERN Cc1c[nH]c(=O)nc1-c1cncnc1 235800672 573920999 /nfs/dbraw/zinc/92/09/99/573920999.db2.gz IUKKOVZVWUIRIJ-UHFFFAOYSA-N 0 0 188.190 0.535 10 0 ACAERN CCOC(=O)CNCCCCOC 44658772 573921025 /nfs/dbraw/zinc/92/10/25/573921025.db2.gz JQJOPLKWYHPMGY-UHFFFAOYSA-N 0 0 189.255 0.566 10 0 ACAERN O=C([O-])/C=C/C[NH2+]CCc1ccc[nH]1 259007820 573921031 /nfs/dbraw/zinc/92/10/31/573921031.db2.gz XBASCMMPTXOSFL-DUXPYHPUSA-N 0 0 194.234 0.788 10 0 ACAERN COC(=O)[C@H](N)CC1=CCCCO1 215486545 573921058 /nfs/dbraw/zinc/92/10/58/573921058.db2.gz QNZSHMSHMQDRAT-MRVPVSSYSA-N 0 0 185.223 0.571 10 0 ACAERN OCCC1(O)Cc2ccccc2C1 145071692 573922024 /nfs/dbraw/zinc/92/20/24/573922024.db2.gz CUXVFQOXASFGBH-UHFFFAOYSA-N 0 0 178.231 0.899 10 0 ACAERN CCC[C@@H](C)N1CC(=O)N[C@H](C)C1=O 84882563 573922033 /nfs/dbraw/zinc/92/20/33/573922033.db2.gz MDGFZHCKZJSDLA-HTQZYQBOSA-N 0 0 198.266 0.522 10 0 ACAERN Cc1ncc(N)c(-c2cncn2C)n1 74275901 573922072 /nfs/dbraw/zinc/92/20/72/573922072.db2.gz SXFBWMXHFAVMAZ-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@@H]1C(=O)NCC(=O)N1[C@H](C)C1CC1 84882675 573922110 /nfs/dbraw/zinc/92/21/10/573922110.db2.gz LCSDSBIRTHROKV-RNFRBKRXSA-N 0 0 196.250 0.132 10 0 ACAERN Cc1n[nH]c(C(=O)NC2CCCC2)n1 87445711 573922137 /nfs/dbraw/zinc/92/21/37/573922137.db2.gz QTLUOJMPYJGCHC-UHFFFAOYSA-N 0 0 194.238 0.786 10 0 ACAERN CCCCN1C(=O)[C@H](C)NC(=O)[C@H]1C 84864444 573922158 /nfs/dbraw/zinc/92/21/58/573922158.db2.gz HIEVFDPLVATZBY-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN COC(=O)/C=C/N1CC[C@@](C)(OC)C1 308464086 573922184 /nfs/dbraw/zinc/92/21/84/573922184.db2.gz FLCIYTCDLJLXBU-DFVUYQKZSA-N 0 0 199.250 0.784 10 0 ACAERN Oc1ccc2c(c1)C[C@H](O)O2 145082951 573922192 /nfs/dbraw/zinc/92/21/92/573922192.db2.gz YUCRSZRXMVBLJD-MRVPVSSYSA-N 0 0 152.149 0.646 10 0 ACAERN CCCOCC(=O)[C@H](C)C(=O)OC 44654732 573922214 /nfs/dbraw/zinc/92/22/14/573922214.db2.gz BKAYABQPSPYPAP-ZETCQYMHSA-N 0 0 188.223 0.791 10 0 ACAERN CC[C@@]1(C(=O)OC)NCCS1 145079284 573922220 /nfs/dbraw/zinc/92/22/20/573922220.db2.gz GTUDXRQDUASHFT-SSDOTTSWSA-N 0 0 175.253 0.602 10 0 ACAERN CCNC(=O)c1nc(C2CC2)n[nH]1 87445654 573922232 /nfs/dbraw/zinc/92/22/32/573922232.db2.gz NFOWLAOTLKKTEL-UHFFFAOYSA-N 0 0 180.211 0.432 10 0 ACAERN c1cc2[nH]cnn2c1 80927417 573922235 /nfs/dbraw/zinc/92/22/35/573922235.db2.gz APHMACMOTRFPDW-UHFFFAOYSA-N 0 0 107.116 0.662 10 0 ACAERN CC(=O)[C@@]12CCCC(=O)[C@@H]1O2 238186069 573922254 /nfs/dbraw/zinc/92/22/54/573922254.db2.gz BPVIVTOKGXVXHA-YUMQZZPRSA-N 0 0 154.165 0.466 10 0 ACAERN COCCCCN[C@H](C)C(=O)OC 44658591 573922262 /nfs/dbraw/zinc/92/22/62/573922262.db2.gz DHOVYNXVTKIQTG-MRVPVSSYSA-N 0 0 189.255 0.564 10 0 ACAERN CC[C@H](NC)c1nc(CCOC)no1 44626185 573922282 /nfs/dbraw/zinc/92/22/82/573922282.db2.gz UHOTTYYJUMOYQN-ZETCQYMHSA-N 0 0 199.254 0.929 10 0 ACAERN COc1ccc(CNC=O)cn1 84889009 573922293 /nfs/dbraw/zinc/92/22/93/573922293.db2.gz QPTZHELNRNTOSJ-UHFFFAOYSA-N 0 0 166.180 0.336 10 0 ACAERN COC(C)(C)[C@H](NN)c1cnn(C)c1 127581655 573922315 /nfs/dbraw/zinc/92/23/15/573922315.db2.gz PTUNJLZXMFRRFO-MRVPVSSYSA-N 0 0 198.270 0.350 10 0 ACAERN CCO[C@@H](C)CNC(=O)NC1CC1 127579517 573922935 /nfs/dbraw/zinc/92/29/35/573922935.db2.gz AHSLJYLKBSGVDX-ZETCQYMHSA-N 0 0 186.255 0.873 10 0 ACAERN C[C@H]1NC(=O)C2(CCCC2)N(C)C1=O 84864517 573922332 /nfs/dbraw/zinc/92/23/32/573922332.db2.gz 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/nfs/dbraw/zinc/92/24/43/573922443.db2.gz TULVXJBTDVUBMU-QMMMGPOBSA-N 0 0 157.213 0.501 10 0 ACAERN O=CN1CCO[C@H]2CCCC[C@@H]21 84889029 573922448 /nfs/dbraw/zinc/92/24/48/573922448.db2.gz NYKNQCACFHBJMV-IUCAKERBSA-N 0 0 169.224 0.786 10 0 ACAERN NC(=O)c1ccc(F)c(NC=O)c1 84889020 573922471 /nfs/dbraw/zinc/92/24/71/573922471.db2.gz QSHXOAFRXGLNAS-UHFFFAOYSA-N 0 0 182.154 0.493 10 0 ACAERN Cc1ccncc1C1=NCC(=O)N1 235803649 573922502 /nfs/dbraw/zinc/92/25/02/573922502.db2.gz BVYAJRJJSWKVKA-UHFFFAOYSA-N 0 0 175.191 0.266 10 0 ACAERN CC[C@@H](C)N1CC(=O)N[C@@H](C)C1=O 84882589 573922507 /nfs/dbraw/zinc/92/25/07/573922507.db2.gz GXNWQMGXAFAPDG-RQJHMYQMSA-N 0 0 184.239 0.132 10 0 ACAERN CC[C@H](C)NC(=O)c1nc(C)n[nH]1 87445793 573922533 /nfs/dbraw/zinc/92/25/33/573922533.db2.gz OTQYRULTRSKSSJ-YFKPBYRVSA-N 0 0 182.227 0.641 10 0 ACAERN Cn1ccnc1CC[C@@H]1COC[C@@H]1O 687967678 573922558 /nfs/dbraw/zinc/92/25/58/573922558.db2.gz UCUNWPQAWVPKCB-BDAKNGLRSA-N 0 0 196.250 0.360 10 0 ACAERN C[C@](CC[NH3+])(C(=O)[O-])C(F)F 258459099 573922570 /nfs/dbraw/zinc/92/25/70/573922570.db2.gz GXLDOCQEXHSTAC-ZCFIWIBFSA-N 0 0 167.155 0.691 10 0 ACAERN COCCCC[NH2+]CC(=O)[O-] 44658940 573922580 /nfs/dbraw/zinc/92/25/80/573922580.db2.gz UWUUAXBWCSCSTJ-UHFFFAOYSA-N 0 0 161.201 0.087 10 0 ACAERN c1c[nH]c(-c2nnc3n2CCNC3)c1 103306550 573922596 /nfs/dbraw/zinc/92/25/96/573922596.db2.gz WUFMVGYTWNKGGV-UHFFFAOYSA-N 0 0 189.222 0.376 10 0 ACAERN CCCCN1C(=O)[C@H](C)NC(=O)[C@@H]1C 84864448 573922606 /nfs/dbraw/zinc/92/26/06/573922606.db2.gz HIEVFDPLVATZBY-YUMQZZPRSA-N 0 0 198.266 0.522 10 0 ACAERN COC(=O)[C@H](N)CC1=CCCO1 215486206 573922624 /nfs/dbraw/zinc/92/26/24/573922624.db2.gz RWKNCRWYASOVLF-SSDOTTSWSA-N 0 0 171.196 0.181 10 0 ACAERN COC(=O)CC[C@@H]1CCCC(=O)N1 215493729 573922634 /nfs/dbraw/zinc/92/26/34/573922634.db2.gz ZJISDBIOKCQMED-ZETCQYMHSA-N 0 0 185.223 0.608 10 0 ACAERN Cc1nc(C(=O)Nc2ccon2)n[nH]1 87448986 573922646 /nfs/dbraw/zinc/92/26/46/573922646.db2.gz CSGWGOBNTUYIRT-UHFFFAOYSA-N 0 0 193.166 0.353 10 0 ACAERN COC(=O)[C@@H](N)C[C@H]1CCSC1 215472891 573922654 /nfs/dbraw/zinc/92/26/54/573922654.db2.gz WCPUNNBRKFARBG-RQJHMYQMSA-N 0 0 189.280 0.630 10 0 ACAERN CCN=C1NC=C(C)S1(=O)=O 257900126 573922673 /nfs/dbraw/zinc/92/26/73/573922673.db2.gz NWNJKWSPUVXMGB-UHFFFAOYSA-N 0 0 174.225 0.242 10 0 ACAERN CC[C@H](O)C[N@H+](C)[C@@H](CC)C(=O)[O-] 44623594 573922683 /nfs/dbraw/zinc/92/26/83/573922683.db2.gz BLSLLNCZNLHCFQ-YUMQZZPRSA-N 0 0 189.255 0.552 10 0 ACAERN CCC[C@@H]1NC(=O)[C@@H](C)N(CC)C1=O 84864576 573922689 /nfs/dbraw/zinc/92/26/89/573922689.db2.gz TXVBFKMCWBYKEY-SFYZADRCSA-N 0 0 198.266 0.522 10 0 ACAERN O=c1[n-]c([C@H]2CCCCC[NH2+]2)n[nH]1 80989943 573922753 /nfs/dbraw/zinc/92/27/53/573922753.db2.gz ICTGGCLEXDOJFV-ZCFIWIBFSA-N 0 0 182.227 0.303 10 0 ACAERN COC(=O)/C=C\N1CC[C@@](C)(OC)C1 308464085 573922770 /nfs/dbraw/zinc/92/27/70/573922770.db2.gz FLCIYTCDLJLXBU-AYYIZTPMSA-N 0 0 199.250 0.784 10 0 ACAERN CCc1nc(C(=O)N(C)C)n[nH]1 87445731 573922779 /nfs/dbraw/zinc/92/27/79/573922779.db2.gz DBXVLDVWZHEKDA-UHFFFAOYSA-N 0 0 168.200 0.069 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@@H](C)C2CC2)n1 87446587 573922813 /nfs/dbraw/zinc/92/28/13/573922813.db2.gz MQQNWRDRPSUBAE-YFKPBYRVSA-N 0 0 194.238 0.641 10 0 ACAERN CCn1nc(C=O)c2c1CCOC2 257900372 573922815 /nfs/dbraw/zinc/92/28/15/573922815.db2.gz OUUANIFVGFIOMT-UHFFFAOYSA-N 0 0 180.207 0.788 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(N)cc1 44713517 573922842 /nfs/dbraw/zinc/92/28/42/573922842.db2.gz JQYPYTDIMPRLAY-VIFPVBQESA-N 0 0 180.207 0.527 10 0 ACAERN Cc1n[nH]c(C(=O)NCCC(C)C)n1 87446809 573922858 /nfs/dbraw/zinc/92/28/58/573922858.db2.gz VRDQWPAEKXDHMP-UHFFFAOYSA-N 0 0 196.254 0.889 10 0 ACAERN CCCCN1C(=O)[C@@H](C)NC(=O)[C@H]1C 84864441 573922870 /nfs/dbraw/zinc/92/28/70/573922870.db2.gz HIEVFDPLVATZBY-HTQZYQBOSA-N 0 0 198.266 0.522 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])C1(C)CCC1 686132207 573922880 /nfs/dbraw/zinc/92/28/80/573922880.db2.gz ZEFGFXOFHHJOJH-ZCFIWIBFSA-N 0 0 157.213 0.849 10 0 ACAERN Cc1c(C[C@H](O)C(C)(C)O)cnn1C 689898156 573922908 /nfs/dbraw/zinc/92/29/08/573922908.db2.gz YOWQBNXBBAFBHQ-VIFPVBQESA-N 0 0 198.266 0.403 10 0 ACAERN COCC(=O)Nc1ccc(CO)cc1 84844343 573922916 /nfs/dbraw/zinc/92/29/16/573922916.db2.gz RVOKNGPQHNWYME-UHFFFAOYSA-N 0 0 195.218 0.764 10 0 ACAERN Cc1cc(C)nc(C[C@@H]([NH3+])C(=O)[O-])n1 259010140 573926415 /nfs/dbraw/zinc/92/64/15/573926415.db2.gz FBLVYKYHKFZFHH-SSDOTTSWSA-N 0 0 195.222 0.048 10 0 ACAERN CC(C)[C@H]1[C@H](O)CCC(=O)N1C 238187222 573923466 /nfs/dbraw/zinc/92/34/66/573923466.db2.gz VNVWTXZPERCAQN-APPZFPTMSA-N 0 0 171.240 0.624 10 0 ACAERN CC[C@H](C)N1CC(=O)N[C@@H](C)C1=O 84882591 573923483 /nfs/dbraw/zinc/92/34/83/573923483.db2.gz GXNWQMGXAFAPDG-BQBZGAKWSA-N 0 0 184.239 0.132 10 0 ACAERN Cc1nc(C(=O)N2CCC[C@H]2C)n[nH]1 87447443 573923503 /nfs/dbraw/zinc/92/35/03/573923503.db2.gz PTWOEEQMBKWSHC-ZCFIWIBFSA-N 0 0 194.238 0.738 10 0 ACAERN COc1ncccc1CNC=O 84889050 573923506 /nfs/dbraw/zinc/92/35/06/573923506.db2.gz UKEPQZDQSCGVQE-UHFFFAOYSA-N 0 0 166.180 0.336 10 0 ACAERN CC(C)NC(=O)c1cnoc1N 258457457 573923540 /nfs/dbraw/zinc/92/35/40/573923540.db2.gz GTGOBPSYWLETHR-UHFFFAOYSA-N 0 0 169.184 0.395 10 0 ACAERN Cc1cccc([C@](C)(O)CNN)c1 257900565 573923545 /nfs/dbraw/zinc/92/35/45/573923545.db2.gz OWLCKJGNCLAGML-SNVBAGLBSA-N 0 0 180.251 0.666 10 0 ACAERN O=CN1CCO[C@@H]2CCCC[C@H]21 84889026 573923546 /nfs/dbraw/zinc/92/35/46/573923546.db2.gz NYKNQCACFHBJMV-RKDXNWHRSA-N 0 0 169.224 0.786 10 0 ACAERN CC1(C)CC(C)(C)[C@@H](O)C(O)[C@@H]1O 238187647 573923556 /nfs/dbraw/zinc/92/35/56/573923556.db2.gz LGKPNEJISXMAEC-YUMQZZPRSA-N 0 0 188.267 0.525 10 0 ACAERN Cc1n[nH]c(C(=O)NCC(C)C)n1 87445836 573923560 /nfs/dbraw/zinc/92/35/60/573923560.db2.gz GDNIWDJPTXVUMN-UHFFFAOYSA-N 0 0 182.227 0.499 10 0 ACAERN Cc1noc(NC(=O)CCCO)n1 235803749 573923584 /nfs/dbraw/zinc/92/35/84/573923584.db2.gz XWMTTYOPROWLCW-UHFFFAOYSA-N 0 0 185.183 0.089 10 0 ACAERN CNC(=O)c1nc(C(C)(C)C)n[nH]1 87445637 573923586 /nfs/dbraw/zinc/92/35/86/573923586.db2.gz RUQWMBVZDTZNLI-UHFFFAOYSA-N 0 0 182.227 0.462 10 0 ACAERN CCNC(=O)NC[C@@H](C)OCC 127579993 573923590 /nfs/dbraw/zinc/92/35/90/573923590.db2.gz MTJDGQQIHUPCIW-SSDOTTSWSA-N 0 0 174.244 0.731 10 0 ACAERN [NH3+][C@H](CNc1cccnc1)CC(=O)[O-] 259011712 573923609 /nfs/dbraw/zinc/92/36/09/573923609.db2.gz XLUGGRSVYGKVSJ-ZETCQYMHSA-N 0 0 195.222 0.296 10 0 ACAERN CC(C)(O)[C@@]1(O)CCCC[C@H]1O 238188325 573923637 /nfs/dbraw/zinc/92/36/37/573923637.db2.gz GSJJJCSYEUBUNS-VXNVDRBHSA-N 0 0 174.240 0.423 10 0 ACAERN C=CC(=O)NC[C@H]1CCCC[C@H]1O 84869830 573923663 /nfs/dbraw/zinc/92/36/63/573923663.db2.gz PGBPRXWFZLSJGD-RKDXNWHRSA-N 0 0 183.251 0.840 10 0 ACAERN Cn1nnnc1CC1=CCCC1 687949160 573923689 /nfs/dbraw/zinc/92/36/89/573923689.db2.gz OCEIUAOPCKDOEN-UHFFFAOYSA-N 0 0 164.212 0.863 10 0 ACAERN COc1ccc(C(=O)C(N)=O)cc1F 259239462 573923782 /nfs/dbraw/zinc/92/37/82/573923782.db2.gz VPOHRCDEHLHOAI-UHFFFAOYSA-N 0 0 197.165 0.502 10 0 ACAERN CC(C)c1nn(C)c2nc[nH]c(=O)c12 238187637 573923799 /nfs/dbraw/zinc/92/37/99/573923799.db2.gz UJLLLAQINJHECO-UHFFFAOYSA-N 0 0 192.222 0.780 10 0 ACAERN CC(C)NC(=O)c1scnc1N 257900647 573923818 /nfs/dbraw/zinc/92/38/18/573923818.db2.gz KLRBJCXCBBMXGO-UHFFFAOYSA-N 0 0 185.252 0.864 10 0 ACAERN Cc1nc(C(=O)N2CC[C@H](C)C2)n[nH]1 87447512 573923821 /nfs/dbraw/zinc/92/38/21/573923821.db2.gz GJZAKMBJEQLFDP-LURJTMIESA-N 0 0 194.238 0.595 10 0 ACAERN CCCNCC(=O)OCCCOC 44626763 573923845 /nfs/dbraw/zinc/92/38/45/573923845.db2.gz XIOSVFCNOJFZHI-UHFFFAOYSA-N 0 0 189.255 0.566 10 0 ACAERN NOCc1c(F)c(O)cc(O)c1F 258181907 573923884 /nfs/dbraw/zinc/92/38/84/573923884.db2.gz WQVNQVUTVZGZPX-UHFFFAOYSA-N 0 0 191.133 0.766 10 0 ACAERN CC[C@H](C)N1CC(=O)N[C@H](C)C1=O 84882588 573923905 /nfs/dbraw/zinc/92/39/05/573923905.db2.gz GXNWQMGXAFAPDG-NKWVEPMBSA-N 0 0 184.239 0.132 10 0 ACAERN Cn1ncc(CC(C)(C)C)c(N)c1=O 257900783 573923926 /nfs/dbraw/zinc/92/39/26/573923926.db2.gz HUEIJTYMAJLDSL-UHFFFAOYSA-N 0 0 195.266 0.951 10 0 ACAERN Cc1c[nH]c(=O)nc1-c1cnn(C)c1 235800696 573923930 /nfs/dbraw/zinc/92/39/30/573923930.db2.gz PHIKUVRPZIOTGJ-UHFFFAOYSA-N 0 0 190.206 0.479 10 0 ACAERN CCCCCCN1CNCC1=O 127574184 573923931 /nfs/dbraw/zinc/92/39/31/573923931.db2.gz TUGGFWKYCYCDRY-UHFFFAOYSA-N 0 0 170.256 0.956 10 0 ACAERN Cc1nc(N)nc(-n2ccnc2)c1C 74275920 573923968 /nfs/dbraw/zinc/92/39/68/573923968.db2.gz KLWASCDIFPBZHD-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@H](C)C2CC2)n1 87446588 573923973 /nfs/dbraw/zinc/92/39/73/573923973.db2.gz MQQNWRDRPSUBAE-RXMQYKEDSA-N 0 0 194.238 0.641 10 0 ACAERN CCNCC(=O)OC1CCOCC1 44627151 573924003 /nfs/dbraw/zinc/92/40/03/573924003.db2.gz FRXAQPKXQFUIEQ-UHFFFAOYSA-N 0 0 187.239 0.318 10 0 ACAERN Cc1nc(C(=O)Nc2cn[nH]c2)n[nH]1 87446598 573924033 /nfs/dbraw/zinc/92/40/33/573924033.db2.gz DHBCWKULCMOPNA-UHFFFAOYSA-N 0 0 192.182 0.089 10 0 ACAERN NCC[N@@H+]1CCCCC[C@H]1C(=O)[O-] 80992742 573924035 /nfs/dbraw/zinc/92/40/35/573924035.db2.gz KUXIPWOXSGKFKA-QMMMGPOBSA-N 0 0 186.255 0.274 10 0 ACAERN CC[C@H](NC)C(=O)OCC1CC1 44626757 573924037 /nfs/dbraw/zinc/92/40/37/573924037.db2.gz FTTFPIKYGQPAOB-QMMMGPOBSA-N 0 0 171.240 0.938 10 0 ACAERN Cc1n[nH]c(C(=O)N[C@H]2C[C@@H]2C)n1 87448876 573924047 /nfs/dbraw/zinc/92/40/47/573924047.db2.gz HHTYHGBEVJVDHX-NJGYIYPDSA-N 0 0 180.211 0.251 10 0 ACAERN CCn1[nH]c(=O)c2c1CC[N@H+](C)C2 257900262 573924120 /nfs/dbraw/zinc/92/41/20/573924120.db2.gz OUAHOLBHNXDWQU-UHFFFAOYSA-N 0 0 181.239 0.597 10 0 ACAERN OCc1ccc(-n2cnnc2)cc1 84844374 573924127 /nfs/dbraw/zinc/92/41/27/573924127.db2.gz XKHVBBNXYNUSEA-UHFFFAOYSA-N 0 0 175.191 0.760 10 0 ACAERN CC1(C)O[C@H]2C[C@H](CO)OC[C@H]2O1 238189168 573924146 /nfs/dbraw/zinc/92/41/46/573924146.db2.gz WHOHLUKHFQEYCU-GJMOJQLCSA-N 0 0 188.223 0.288 10 0 ACAERN CC(=O)C1(c2ccc[nH]2)COC1 259238897 573924150 /nfs/dbraw/zinc/92/41/50/573924150.db2.gz MUBIPNFKGSUNDL-UHFFFAOYSA-N 0 0 165.192 0.872 10 0 ACAERN COC(=O)[C@H](N)C[C@H](C)F 258459110 573924164 /nfs/dbraw/zinc/92/41/64/573924164.db2.gz GXUPYHPOYXXSEV-CRCLSJGQSA-N 0 0 149.165 0.235 10 0 ACAERN C[C@@H]1CN(C=O)[C@H](C)CO1 84889064 573924200 /nfs/dbraw/zinc/92/42/00/573924200.db2.gz JTBDKMNRNFNZOI-RNFRBKRXSA-N 0 0 143.186 0.252 10 0 ACAERN O=c1[n-]c([C@@H]2CCCCC[NH2+]2)n[nH]1 80989944 573924221 /nfs/dbraw/zinc/92/42/21/573924221.db2.gz ICTGGCLEXDOJFV-LURJTMIESA-N 0 0 182.227 0.303 10 0 ACAERN O=CNc1ccccc1-n1cnnn1 84889021 573924231 /nfs/dbraw/zinc/92/42/31/573924231.db2.gz ZNIYASLKDDQIDO-UHFFFAOYSA-N 0 0 189.178 0.231 10 0 ACAERN C[C@H](NC=O)C(=O)N1CCCCC1 84889035 573924249 /nfs/dbraw/zinc/92/42/49/573924249.db2.gz NLXNLBUSSQZEGI-QMMMGPOBSA-N 0 0 184.239 0.133 10 0 ACAERN CCC[C@H](C)N1CC(=O)N[C@H](C)C1=O 84882565 573924263 /nfs/dbraw/zinc/92/42/63/573924263.db2.gz MDGFZHCKZJSDLA-JGVFFNPUSA-N 0 0 198.266 0.522 10 0 ACAERN Cc1ncn(CCC[C@@H](O)CO)c1C 308464158 573924270 /nfs/dbraw/zinc/92/42/70/573924270.db2.gz FNYNMWWQWMJQKC-SNVBAGLBSA-N 0 0 198.266 0.633 10 0 ACAERN O=C([O-])[C@@H]1COC2(CCCCC2)C[NH2+]1 87505878 573930612 /nfs/dbraw/zinc/93/06/12/573930612.db2.gz QBCQKSOOSDNYEZ-QMMMGPOBSA-N 0 0 199.250 0.762 10 0 ACAERN Cc1nonc1Cn1cnc(C=O)c1 235814805 573930639 /nfs/dbraw/zinc/93/06/39/573930639.db2.gz UTILUJGQGHPQFS-UHFFFAOYSA-N 0 0 192.178 0.435 10 0 ACAERN COC[C@]1(C(C)C)C(N)=NC(=O)N1C 87502580 573930640 /nfs/dbraw/zinc/93/06/40/573930640.db2.gz OAMXWVCKFKTDGW-VIFPVBQESA-N 0 0 199.254 0.450 10 0 ACAERN CC(C)[C@@H](C)CNC(=S)NN 81071000 573930679 /nfs/dbraw/zinc/93/06/79/573930679.db2.gz MTQNVLCQTQPPQY-LURJTMIESA-N 0 0 175.301 0.616 10 0 ACAERN CCC[C@H](C(=O)NCC)C(N)=S 44828787 573930686 /nfs/dbraw/zinc/93/06/86/573930686.db2.gz YABKUUJIBDCSGX-LURJTMIESA-N 0 0 188.296 0.825 10 0 ACAERN COC[C@@]1(C(C)C)CC(=O)N1 87499635 573929958 /nfs/dbraw/zinc/92/99/58/573929958.db2.gz RGAFYFNWOCIHLY-MRVPVSSYSA-N 0 0 157.213 0.548 10 0 ACAERN CC1(C)CC(=O)N2CCC[C@@H]2C(=O)N1 238200153 573929985 /nfs/dbraw/zinc/92/99/85/573929985.db2.gz KYLMVTRBPMDCDU-SSDOTTSWSA-N 0 0 196.250 0.276 10 0 ACAERN CC[C@@H]1OC[C@@H](C(=O)[O-])[NH2+][C@H]1C 87505461 573930038 /nfs/dbraw/zinc/93/00/38/573930038.db2.gz METKPMQNJDVZQE-ACZMJKKPSA-N 0 0 173.212 0.227 10 0 ACAERN CCC(=O)C[C@@H](C)OC=O 238200028 573930044 /nfs/dbraw/zinc/93/00/44/573930044.db2.gz PHMODRBWOWKHTJ-ZCFIWIBFSA-N 0 0 144.170 0.917 10 0 ACAERN CC(C)C(=O)O[C@@H]1CC(=O)N1 238199272 573930049 /nfs/dbraw/zinc/93/00/49/573930049.db2.gz UGSRFXUWDMDHNL-ZCFIWIBFSA-N 0 0 157.169 0.032 10 0 ACAERN CC1(C)CCCC(=O)[C@@H]1[C@@H](O)CO 238199723 573930095 /nfs/dbraw/zinc/93/00/95/573930095.db2.gz LURSAKRAODJJGB-DTWKUNHWSA-N 0 0 186.251 0.735 10 0 ACAERN CN(CNN)C1CCCCC1 259014910 573930109 /nfs/dbraw/zinc/93/01/09/573930109.db2.gz GNTAUMJSABTDLU-UHFFFAOYSA-N 0 0 157.261 0.672 10 0 ACAERN C[C@H]1OC(C)(C)C[NH2+][C@H]1C(=O)[O-] 87506067 573930137 /nfs/dbraw/zinc/93/01/37/573930137.db2.gz ZPIGCHNEKCFZNV-PHDIDXHHSA-N 0 0 173.212 0.227 10 0 ACAERN OCC1(CNc2ccc[nH]2)COC1 259015845 573930157 /nfs/dbraw/zinc/93/01/57/573930157.db2.gz PFGSFYWILXKKNL-UHFFFAOYSA-N 0 0 182.223 0.436 10 0 ACAERN CO[C@@H](C)CN1CCCNC1=O 224753033 573930170 /nfs/dbraw/zinc/93/01/70/573930170.db2.gz MMTRGLJJDWFLDL-ZETCQYMHSA-N 0 0 172.228 0.437 10 0 ACAERN COC[C@]1(C(C)C)CNC(=O)C1 87501539 573930181 /nfs/dbraw/zinc/93/01/81/573930181.db2.gz LVLJOGZDKXYJAA-SECBINFHSA-N 0 0 171.240 0.795 10 0 ACAERN COCC[C@H](C)[C@@H]1COC[C@@H]1O 687967780 573930203 /nfs/dbraw/zinc/93/02/03/573930203.db2.gz VGWGMWLGKGRETO-CIUDSAMLSA-N 0 0 174.240 0.666 10 0 ACAERN CCc1nc(C)cn1CC[C@H](O)CO 715063864 573930206 /nfs/dbraw/zinc/93/02/06/573930206.db2.gz BLWDUNAKNLUWHT-VIFPVBQESA-N 0 0 198.266 0.497 10 0 ACAERN CCn1nc(C)cc1[C@H](O)C1CC1 642824595 573930208 /nfs/dbraw/zinc/93/02/08/573930208.db2.gz MYQBUFMIIWRALW-SNVBAGLBSA-N 0 0 180.251 0.984 10 0 ACAERN O=C([O-])[C@H]1COC2(CCCC2)C[NH2+]1 87505898 573930247 /nfs/dbraw/zinc/93/02/47/573930247.db2.gz BQXZKTJAHLOMAR-SSDOTTSWSA-N 0 0 185.223 0.372 10 0 ACAERN COC(=O)c1cnc(F)n1C 258459012 573930252 /nfs/dbraw/zinc/93/02/52/573930252.db2.gz GVJDFPYGIMWELW-UHFFFAOYSA-N 0 0 158.132 0.346 10 0 ACAERN COC[C@@]1(C2CC2)C(N)=NC(=O)N1C 87502574 573930270 /nfs/dbraw/zinc/93/02/70/573930270.db2.gz YMGOHORHELHQEF-SECBINFHSA-N 0 0 197.238 0.204 10 0 ACAERN C=CS(=O)(=O)c1cc(C)cnn1 235809484 573930283 /nfs/dbraw/zinc/93/02/83/573930283.db2.gz KZKSMHBWGBZASA-UHFFFAOYSA-N 0 0 184.220 0.702 10 0 ACAERN c1nnc(CNC[C@@H]2CCCCO2)o1 393654001 573930295 /nfs/dbraw/zinc/93/02/95/573930295.db2.gz CUIMBFIXDAWRIR-QMMMGPOBSA-N 0 0 197.238 0.728 10 0 ACAERN CN1CCCC[C@H]1c1noc(CN)n1 257953316 573930302 /nfs/dbraw/zinc/93/03/02/573930302.db2.gz ITQWXFSMCBBQQS-ZETCQYMHSA-N 0 0 196.254 0.685 10 0 ACAERN COC[C@]1(C(C)C)CNC(=O)O1 87500540 573930310 /nfs/dbraw/zinc/93/03/10/573930310.db2.gz MOQZXMAXXIVORL-QMMMGPOBSA-N 0 0 173.212 0.767 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+]1CC[C@H](C(=O)[O-])C1 687954698 573930334 /nfs/dbraw/zinc/93/03/34/573930334.db2.gz TURHPISXPMQWON-HRDYMLBCSA-N 0 0 199.250 0.428 10 0 ACAERN [NH3+]Cc1nc(C(=O)[S-])cs1 224752962 573930376 /nfs/dbraw/zinc/93/03/76/573930376.db2.gz AFBUZYNMQGTKIA-UHFFFAOYSA-N 0 0 174.250 0.672 10 0 ACAERN CCC(=O)N(C)C(C)(C)CO 123100088 573930385 /nfs/dbraw/zinc/93/03/85/573930385.db2.gz ZUBAKUCMRGEHGV-UHFFFAOYSA-N 0 0 159.229 0.626 10 0 ACAERN COC[C@@]1(C(C)C)C(N)=NC(=O)N1C 87502578 573930409 /nfs/dbraw/zinc/93/04/09/573930409.db2.gz OAMXWVCKFKTDGW-SECBINFHSA-N 0 0 199.254 0.450 10 0 ACAERN C[C@H]1OC(C)(C)C[NH2+][C@@H]1C(=O)[O-] 87506075 573930413 /nfs/dbraw/zinc/93/04/13/573930413.db2.gz ZPIGCHNEKCFZNV-RITPCOANSA-N 0 0 173.212 0.227 10 0 ACAERN Nc1nc(C[C@H]2CCSC2)no1 258005080 573930441 /nfs/dbraw/zinc/93/04/41/573930441.db2.gz MJAGSKLJWOTPTK-RXMQYKEDSA-N 0 0 185.252 0.947 10 0 ACAERN C[N@@H+]1CC[C@@H](C/C=C\C(=O)[O-])C1 258182847 573930474 /nfs/dbraw/zinc/93/04/74/573930474.db2.gz MDRCJSXEFIXDTF-DLRBJTRDSA-N 0 0 169.224 0.969 10 0 ACAERN CC(=O)CC(=O)SC[C@@H](C)O 238393494 573930498 /nfs/dbraw/zinc/93/04/98/573930498.db2.gz QVSLDHRFWSIQLP-ZCFIWIBFSA-N 0 0 176.237 0.606 10 0 ACAERN CC(C)[C@H](C(=O)N(C)C)C(N)=S 44832887 573930503 /nfs/dbraw/zinc/93/05/03/573930503.db2.gz KPRGEYLJUHXOGZ-LURJTMIESA-N 0 0 188.296 0.633 10 0 ACAERN COCC1(C2CC2)CC(=O)NC(=O)C1 87499157 573930506 /nfs/dbraw/zinc/93/05/06/573930506.db2.gz BGYWHUMFFMOMQB-UHFFFAOYSA-N 0 0 197.234 0.466 10 0 ACAERN COC[C@H]1CCN(C(N)=S)C1 81050056 573930509 /nfs/dbraw/zinc/93/05/09/573930509.db2.gz CNYHQJNAFLGFNE-LURJTMIESA-N 0 0 174.269 0.198 10 0 ACAERN C/C=C\N 103531965 573930510 /nfs/dbraw/zinc/93/05/10/573930510.db2.gz AMLFJZRZIOZGPW-IHWYPQMZSA-N 0 0 57.096 0.479 10 0 in-vitro ACAERN CC(C)NO[C@H](C)CO 238198581 573930520 /nfs/dbraw/zinc/93/05/20/573930520.db2.gz DBHSCQVDEQJOIF-ZCFIWIBFSA-N 0 0 133.191 0.297 10 0 ACAERN CC(C)[C@@]1(C(=O)[O-])CC[NH2+]1 238200136 573930589 /nfs/dbraw/zinc/93/05/89/573930589.db2.gz QWHSSBBXWJKBQE-SSDOTTSWSA-N 0 0 143.186 0.459 10 0 ACAERN Cn1cc(N)nc1N1CCCCC1 257908135 573930592 /nfs/dbraw/zinc/93/05/92/573930592.db2.gz PJRSAEIFVIWDDX-UHFFFAOYSA-N 0 0 180.255 0.993 10 0 ACAERN COC(=O)[C@H](N)C[C@@H](C)F 258460235 573931841 /nfs/dbraw/zinc/93/18/41/573931841.db2.gz GXUPYHPOYXXSEV-RFZPGFLSSA-N 0 0 149.165 0.235 10 0 ACAERN CC[C@H](C(=O)NC1CC1)C(N)=S 44828685 573931850 /nfs/dbraw/zinc/93/18/50/573931850.db2.gz GZYZBEMIPQTMQH-LURJTMIESA-N 0 0 186.280 0.577 10 0 ACAERN C[N@@H+]1C[C@H](C(F)(F)F)C[C@H]1C(=O)[O-] 257905390 573932610 /nfs/dbraw/zinc/93/26/10/573932610.db2.gz ZKZDAGQJOCQRIL-UHNVWZDZSA-N 0 0 197.156 0.954 10 0 ACAERN COC[C@@]1(C2CC2)CC(=O)NC1=O 87495753 573932614 /nfs/dbraw/zinc/93/26/14/573932614.db2.gz JICJNLSVKYTWOD-SECBINFHSA-N 0 0 183.207 0.076 10 0 ACAERN CCCCNC(=O)[C@H](C)C(N)=S 44829771 573931885 /nfs/dbraw/zinc/93/18/85/573931885.db2.gz PKSFHAXJYCARBS-ZCFIWIBFSA-N 0 0 188.296 0.825 10 0 ACAERN COC[C@@]1(C2CC2)C[C@@H](O)CCO1 87499285 573931929 /nfs/dbraw/zinc/93/19/29/573931929.db2.gz ZUKZRYUBOROYSR-VHSXEESVSA-N 0 0 186.251 0.953 10 0 ACAERN O=C1C[C@H](O)[C@H](C2CCCCC2)N1 81138109 573931948 /nfs/dbraw/zinc/93/19/48/573931948.db2.gz OEQCGGALHDXNEV-WPRPVWTQSA-N 0 0 183.251 0.816 10 0 ACAERN COC(OC)[C@@H](NN)c1ccccc1 127612375 573931949 /nfs/dbraw/zinc/93/19/49/573931949.db2.gz SAWYQASLAZQOJY-VIFPVBQESA-N 0 0 196.250 0.810 10 0 ACAERN C[C@@](O)(CNN)c1cccc(F)c1 257905156 573931959 /nfs/dbraw/zinc/93/19/59/573931959.db2.gz POZJQUVVAKQGGQ-SECBINFHSA-N 0 0 184.214 0.497 10 0 ACAERN CN[C@@]1(C(=O)OC2CCC2)CCOC1 308465304 573931972 /nfs/dbraw/zinc/93/19/72/573931972.db2.gz GXVNEIRYTBVJLP-JTQLQIEISA-N 0 0 199.250 0.461 10 0 ACAERN CCNC(=O)[C@H](C(N)=S)C(C)C 44828790 573931980 /nfs/dbraw/zinc/93/19/80/573931980.db2.gz WWODNORLMXAWRJ-LURJTMIESA-N 0 0 188.296 0.681 10 0 ACAERN COC/C(=C1/CC(=O)NC1=O)C1CC1 87499527 573931995 /nfs/dbraw/zinc/93/19/95/573931995.db2.gz GTSYNIXVFQDTBI-BQYQJAHWSA-N 0 0 195.218 0.386 10 0 ACAERN CC[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H](C)O1 87506132 573932008 /nfs/dbraw/zinc/93/20/08/573932008.db2.gz JTEMUIUGNDVLLJ-XVMARJQXSA-N 0 0 173.212 0.227 10 0 ACAERN C[C@@]1(C(F)(F)F)[C@H](C(=O)[O-])[C@H]1[NH3+] 257905163 573932629 /nfs/dbraw/zinc/93/26/29/573932629.db2.gz POZPWKFXBKUAQR-GDGKWOGESA-N 0 0 183.129 0.597 10 0 ACAERN CCC1(CC)[C@H]2[C@H](CO)NC(=O)[C@H]21 238196266 573932014 /nfs/dbraw/zinc/93/20/14/573932014.db2.gz JZVSOBIDNSAOJM-FXQIFTODSA-N 0 0 183.251 0.530 10 0 ACAERN COC/C(=C1/CC(=O)NC1=O)C(C)C 87499524 573932018 /nfs/dbraw/zinc/93/20/18/573932018.db2.gz ILDOPBWUZAGKEG-BQYQJAHWSA-N 0 0 197.234 0.632 10 0 ACAERN CC(C)(C)[C@@H]1C[NH2+][C@@H](C(=O)[O-])CO1 87505773 573932025 /nfs/dbraw/zinc/93/20/25/573932025.db2.gz XCPIPJCZWWLAGX-RQJHMYQMSA-N 0 0 187.239 0.474 10 0 ACAERN CC[C@@H]1OC[C@@H](C(=O)[O-])[NH2+][C@@H]1C 87505468 573932034 /nfs/dbraw/zinc/93/20/34/573932034.db2.gz METKPMQNJDVZQE-VQVTYTSYSA-N 0 0 173.212 0.227 10 0 ACAERN C[C@H](C(=O)NCC1CC1)C(N)=S 44828992 573932052 /nfs/dbraw/zinc/93/20/52/573932052.db2.gz NEJAGJQNJNIKTA-YFKPBYRVSA-N 0 0 186.280 0.435 10 0 ACAERN C[C@@H](C(=O)N(C)C1CC1)C(N)=S 44834962 573932062 /nfs/dbraw/zinc/93/20/62/573932062.db2.gz GSFIZMBWXJSFFB-RXMQYKEDSA-N 0 0 186.280 0.529 10 0 ACAERN CC(C)N1CC(=O)N(C)C1=O 81140672 573932082 /nfs/dbraw/zinc/93/20/82/573932082.db2.gz HMYCQYQYDJVIDF-UHFFFAOYSA-N 0 0 156.185 0.289 10 0 ACAERN CCN(CC)C(=O)[C@H](C)C(N)=S 44828519 573932107 /nfs/dbraw/zinc/93/21/07/573932107.db2.gz LSQJITWKBLTXED-ZCFIWIBFSA-N 0 0 188.296 0.777 10 0 ACAERN CC(C)(C)[C@H]1C[NH2+][C@H](C(=O)[O-])CO1 87505769 573932118 /nfs/dbraw/zinc/93/21/18/573932118.db2.gz XCPIPJCZWWLAGX-NKWVEPMBSA-N 0 0 187.239 0.474 10 0 ACAERN CCO[C@@H]1C[C@H]1C(=O)COC 690076602 573932129 /nfs/dbraw/zinc/93/21/29/573932129.db2.gz OQNURMUUEMBLIA-POYBYMJQSA-N 0 0 158.197 0.627 10 0 ACAERN C[C@@H](O)CCCCn1ccncc1=O 308465636 573932136 /nfs/dbraw/zinc/93/21/36/573932136.db2.gz GHADVHGVQXNQPC-SECBINFHSA-N 0 0 196.250 0.794 10 0 ACAERN COC[C@]1(C(C)C)COC(N)=N1 87500506 573932148 /nfs/dbraw/zinc/93/21/48/573932148.db2.gz LNACKQLGHXCSEG-MRVPVSSYSA-N 0 0 172.228 0.373 10 0 ACAERN CCN(CC)C(=O)[C@@H](C)C(N)=S 44828517 573932163 /nfs/dbraw/zinc/93/21/63/573932163.db2.gz LSQJITWKBLTXED-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN C[C@H](C(=O)N(C)C1CC1)C(N)=S 44834959 573932170 /nfs/dbraw/zinc/93/21/70/573932170.db2.gz GSFIZMBWXJSFFB-YFKPBYRVSA-N 0 0 186.280 0.529 10 0 ACAERN O=C([O-])[C@@H]1CO[C@H](c2ccoc2)C[NH2+]1 87505834 573932173 /nfs/dbraw/zinc/93/21/73/573932173.db2.gz LIWTWMKVTNXMSH-YUMQZZPRSA-N 0 0 197.190 0.394 10 0 ACAERN CC[C@@H](C)NC(=O)[C@H](C)C(N)=S 44828653 573932227 /nfs/dbraw/zinc/93/22/27/573932227.db2.gz UCRRXAXLYSSOKT-PHDIDXHHSA-N 0 0 188.296 0.823 10 0 ACAERN CC[C@H](C(=O)N(C)CC)C(N)=S 44834900 573932279 /nfs/dbraw/zinc/93/22/79/573932279.db2.gz IUKMKMPBBSKHEU-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN COCC1(C(C)C)CC(=O)NC(=O)C1 87499154 573932283 /nfs/dbraw/zinc/93/22/83/573932283.db2.gz PEHYQQLDDXGBRX-UHFFFAOYSA-N 0 0 199.250 0.712 10 0 ACAERN COC[C@@]1(C2CC2)NC(=O)N=C1N 87502540 573932323 /nfs/dbraw/zinc/93/23/23/573932323.db2.gz XIQYWJMKLWONLM-QMMMGPOBSA-N 0 0 183.211 0.072 10 0 ACAERN COCC(=O)CN1CC[C@@H](F)C1 689898831 573932344 /nfs/dbraw/zinc/93/23/44/573932344.db2.gz PVBARCRUHZNQBP-SSDOTTSWSA-N 0 0 175.203 0.246 10 0 ACAERN CC[C@@H](C(=O)NC1CC1)C(N)=S 44828686 573932372 /nfs/dbraw/zinc/93/23/72/573932372.db2.gz GZYZBEMIPQTMQH-ZCFIWIBFSA-N 0 0 186.280 0.577 10 0 ACAERN CCS(=O)(=O)Cc1cnoc1N 257909015 573932410 /nfs/dbraw/zinc/93/24/10/573932410.db2.gz LUZQNIUCXFTJLH-UHFFFAOYSA-N 0 0 190.224 0.192 10 0 ACAERN COC[C@]1(C(C)C)COC(=O)N1 87500512 573932411 /nfs/dbraw/zinc/93/24/11/573932411.db2.gz OUOVAPVMRMQBPY-MRVPVSSYSA-N 0 0 173.212 0.767 10 0 ACAERN CO/C(C)=C/C(N)=O 81171777 573932421 /nfs/dbraw/zinc/93/24/21/573932421.db2.gz QSBDRCYMAZSHPD-ONEGZZNKSA-N 0 0 115.132 0.022 10 0 ACAERN COC(OC)[C@@H](CC1CC1)NN 127611277 573932458 /nfs/dbraw/zinc/93/24/58/573932458.db2.gz AITALAVOMYDYNT-SSDOTTSWSA-N 0 0 174.244 0.237 10 0 ACAERN CCC[C@@H](C(=O)N(C)C)C(N)=S 44832886 573932477 /nfs/dbraw/zinc/93/24/77/573932477.db2.gz ZEKDWGUHOHNQSF-ZCFIWIBFSA-N 0 0 188.296 0.777 10 0 ACAERN CCC(CC)(C(=O)NC)C(N)=S 44767626 573932539 /nfs/dbraw/zinc/93/25/39/573932539.db2.gz MZUZALCWRLNPAG-UHFFFAOYSA-N 0 0 188.296 0.825 10 0 ACAERN NC(=O)Nc1ccc2n[nH]nc2c1 81137775 573932542 /nfs/dbraw/zinc/93/25/42/573932542.db2.gz CIJUXZAARBQNOH-UHFFFAOYSA-N 0 0 177.167 0.449 10 0 ACAERN CC[C@H](C)NC(=O)[C@@H](C)C(N)=S 44828652 573932555 /nfs/dbraw/zinc/93/25/55/573932555.db2.gz UCRRXAXLYSSOKT-WDSKDSINSA-N 0 0 188.296 0.823 10 0 ACAERN C[C@]1(c2ccccc2N)CNC(=O)N1 257905345 573932564 /nfs/dbraw/zinc/93/25/64/573932564.db2.gz ZJMKBABSENEVOQ-SNVBAGLBSA-N 0 0 191.234 0.797 10 0 ACAERN CCn1ncc(OC)c1C=O 123107746 573932596 /nfs/dbraw/zinc/93/25/96/573932596.db2.gz RLBDIRBZZBXUGI-UHFFFAOYSA-N 0 0 154.169 0.724 10 0 ACAERN COC(=O)[C@@H](N)C[C@@H](C)F 258460237 573932601 /nfs/dbraw/zinc/93/26/01/573932601.db2.gz GXUPYHPOYXXSEV-UHNVWZDZSA-N 0 0 149.165 0.235 10 0 ACAERN CCN1C(=O)CCN1CC(C)=O 258460262 573933765 /nfs/dbraw/zinc/93/37/65/573933765.db2.gz GXZQHNCCKHQSIM-UHFFFAOYSA-N 0 0 170.212 0.045 10 0 ACAERN COC(=O)C1(CON)CCCC1 257905128 573933766 /nfs/dbraw/zinc/93/37/66/573933766.db2.gz POOSXWBWHXQJRK-UHFFFAOYSA-N 0 0 173.212 0.610 10 0 ACAERN COC[C@]1(C2CC2)CNC(=O)C1 87501551 573933784 /nfs/dbraw/zinc/93/37/84/573933784.db2.gz CVEIYJWKUXFUNG-SECBINFHSA-N 0 0 169.224 0.549 10 0 ACAERN CN(CCc1ccsc1)CC(N)=O 308465720 573933796 /nfs/dbraw/zinc/93/37/96/573933796.db2.gz JAECKPSFTCMZHJ-UHFFFAOYSA-N 0 0 198.291 0.708 10 0 ACAERN C[C@@H]1COC[C@H]1[N@@H+]1CC[C@@H](C(=O)[O-])C1 687954705 573933801 /nfs/dbraw/zinc/93/38/01/573933801.db2.gz TURHPISXPMQWON-IWSPIJDZSA-N 0 0 199.250 0.428 10 0 ACAERN CC(C)N(C)C(=O)[C@@H](C)C(N)=S 44831145 573933817 /nfs/dbraw/zinc/93/38/17/573933817.db2.gz HRAHQXQZQSACCH-LURJTMIESA-N 0 0 188.296 0.775 10 0 ACAERN C[C@@H](O)C(=O)Oc1ccncc1 259586277 573933009 /nfs/dbraw/zinc/93/30/09/573933009.db2.gz PCMOJAVBWZLSQX-ZCFIWIBFSA-N 0 0 167.164 0.368 10 0 ACAERN Cc1cc(C[C@H]2COC[C@@H]2O)n(C)n1 687967985 573933028 /nfs/dbraw/zinc/93/30/28/573933028.db2.gz WEVCNEIQBDLCHL-WPRPVWTQSA-N 0 0 196.250 0.278 10 0 ACAERN CC(C)[C@@](C)(O)[C@]1(O)CCC1=O 238196621 573933076 /nfs/dbraw/zinc/93/30/76/573933076.db2.gz ZGVLWFYEDYLRFF-BDAKNGLRSA-N 0 0 172.224 0.487 10 0 ACAERN CC(C)n1ncnc1[C@H]1COC[C@@H]1O 687968041 573933088 /nfs/dbraw/zinc/93/30/88/573933088.db2.gz WSMBDCJRHSZWLW-YUMQZZPRSA-N 0 0 197.238 0.334 10 0 ACAERN COC[C@@]1(C2CC2)CNC(=O)C1 87501544 573933117 /nfs/dbraw/zinc/93/31/17/573933117.db2.gz CVEIYJWKUXFUNG-VIFPVBQESA-N 0 0 169.224 0.549 10 0 ACAERN [NH3+]CCC(=O)CCCC(=O)[O-] 238551067 573933840 /nfs/dbraw/zinc/93/38/40/573933840.db2.gz FTYIVQDUQURQQF-UHFFFAOYSA-N 0 0 159.185 0.159 10 0 ACAERN COC[C@@]1(C(C)C)CC(=O)NC1=O 87495756 573933162 /nfs/dbraw/zinc/93/31/62/573933162.db2.gz PIRHIBFXYDLPCK-SECBINFHSA-N 0 0 185.223 0.322 10 0 ACAERN CCCN(C)C(=O)[C@@H](C)C(N)=S 44835221 573933184 /nfs/dbraw/zinc/93/31/84/573933184.db2.gz NMNPLRUGZYFTJS-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN COC(=O)C=CNC[C@@H]1CCO[C@@H]1C 308465653 573933186 /nfs/dbraw/zinc/93/31/86/573933186.db2.gz GJQSUFJJRNHXMU-DEEBLQPQSA-N 0 0 199.250 0.688 10 0 ACAERN COC[C@@]1(C2CC2)CC(=O)N[C@H]1C 87501574 573933189 /nfs/dbraw/zinc/93/31/89/573933189.db2.gz JEVPHRZSBAIUGY-XVKPBYJWSA-N 0 0 183.251 0.938 10 0 ACAERN CCCC1(CC)C(=O)NC1=O 238196796 573933232 /nfs/dbraw/zinc/93/32/32/573933232.db2.gz UJBMNDUUKNLLKM-UHFFFAOYSA-N 0 0 155.197 0.839 10 0 ACAERN CCC[C@H](C(=O)N(C)C)C(N)=S 44832884 573933267 /nfs/dbraw/zinc/93/32/67/573933267.db2.gz ZEKDWGUHOHNQSF-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN C[C@]1(C(F)(F)F)[C@@H]([NH3+])[C@H]1C(=O)[O-] 257905171 573933328 /nfs/dbraw/zinc/93/33/28/573933328.db2.gz POZPWKFXBKUAQR-TXQLHFEISA-N 0 0 183.129 0.597 10 0 ACAERN CCCC1(CCC)C(=O)NN=C1N 238197306 573933333 /nfs/dbraw/zinc/93/33/33/573933333.db2.gz VXEGRDFOJLXNLJ-UHFFFAOYSA-N 0 0 183.255 0.975 10 0 ACAERN OC[C@]1(O)CCc2ccc(F)cc21 257905033 573933347 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CCN[C@@](C)(CCOC)C(=O)OC 45044122 573944542 /nfs/dbraw/zinc/94/45/42/573944542.db2.gz OQEIYRRCHLDXTO-VIFPVBQESA-N 0 0 189.255 0.564 10 0 ACAERN COc1ccc(C)cc1[C@H](N)NN 259247340 573944551 /nfs/dbraw/zinc/94/45/51/573944551.db2.gz GFKXOOKXJJTXSA-SECBINFHSA-N 0 0 181.239 0.424 10 0 ACAERN CCCC1=C[C@H]2C(=O)NC(=O)N[C@@H]12 238202276 573944600 /nfs/dbraw/zinc/94/46/00/573944600.db2.gz FROQWUMUCRRJEN-RQJHMYQMSA-N 0 0 180.207 0.551 10 0 ACAERN COC(=O)C[C@H](C)Nc1ncccn1 308470139 573945204 /nfs/dbraw/zinc/94/52/04/573945204.db2.gz IYLLMNZYJBRPBW-ZETCQYMHSA-N 0 0 195.222 0.840 10 0 ACAERN CN(C[C@H](O)C1CC1)c1ncns1 308470815 573944620 /nfs/dbraw/zinc/94/46/20/573944620.db2.gz KJWFXVWBXZFSFQ-ZETCQYMHSA-N 0 0 199.279 0.745 10 0 ACAERN Nc1cc(C[C@@H]2CCCO2)[nH]n1 259247096 573944655 /nfs/dbraw/zinc/94/46/55/573944655.db2.gz NNISBYQEKRHZJD-ZETCQYMHSA-N 0 0 167.212 0.713 10 0 ACAERN N[C@@H](C(=O)[O-])[C@@H]([NH3+])c1cccc(F)c1 259247557 573944674 /nfs/dbraw/zinc/94/46/74/573944674.db2.gz GGISHENEBQRBRR-JGVFFNPUSA-N 0 0 198.197 0.237 10 0 ACAERN CC[C@H](Nc1nccn1C)C(=O)OC 308470141 573944737 /nfs/dbraw/zinc/94/47/37/573944737.db2.gz IYLVUQBWGXPUSO-ZETCQYMHSA-N 0 0 197.238 0.784 10 0 ACAERN CCCC1=C[C@H]2C(=O)NC(=O)N[C@H]12 238202251 573944777 /nfs/dbraw/zinc/94/47/77/573944777.db2.gz FROQWUMUCRRJEN-RNFRBKRXSA-N 0 0 180.207 0.551 10 0 ACAERN O=C([O-])Cc1cnoc1[C@@H]1CCC[NH2+]1 257907609 573944781 /nfs/dbraw/zinc/94/47/81/573944781.db2.gz ZQKSRNQMJYBFNL-ZETCQYMHSA-N 0 0 196.206 0.726 10 0 ACAERN CC(=O)[C@H](N)c1ccc(CO)cn1 238202025 573944782 /nfs/dbraw/zinc/94/47/82/573944782.db2.gz UUIVIBKPQHESOW-VIFPVBQESA-N 0 0 180.207 0.163 10 0 ACAERN CC(C)O[C@H](C)C(=O)C=O 238202662 573944792 /nfs/dbraw/zinc/94/47/92/573944792.db2.gz FWTKFHJLEUETTM-ZCFIWIBFSA-N 0 0 144.170 0.568 10 0 ACAERN CONCc1occc1C(=O)OC 308469206 573944807 /nfs/dbraw/zinc/94/48/07/573944807.db2.gz KALNXHFDXIUELV-UHFFFAOYSA-N 0 0 185.179 0.717 10 0 ACAERN CCC1=NO[C@H]2[C@H]1C(=O)C[C@H]2O 238202580 573944824 /nfs/dbraw/zinc/94/48/24/573944824.db2.gz DXGYDYBBEJZEBB-BWZBUEFSSA-N 0 0 169.180 0.101 10 0 ACAERN CN[C@](C)(CCOC)C(=O)OC 45044130 573944907 /nfs/dbraw/zinc/94/49/07/573944907.db2.gz YLEXEZUHHPMXCL-MRVPVSSYSA-N 0 0 175.228 0.174 10 0 ACAERN CC(CO)(CO)c1cccnc1 238203479 573944920 /nfs/dbraw/zinc/94/49/20/573944920.db2.gz ZHQYBVGRIGKVIQ-UHFFFAOYSA-N 0 0 167.208 0.324 10 0 ACAERN Nc1cc(CC[NH+]2CCCC2)on1 259246855 573944923 /nfs/dbraw/zinc/94/49/23/573944923.db2.gz NLAQDLMXGSVLPI-UHFFFAOYSA-N 0 0 181.239 0.895 10 0 ACAERN C[C@@H]1CC(=O)N(CC(C)(C)CO)N1 257907532 573944950 /nfs/dbraw/zinc/94/49/50/573944950.db2.gz PUMKMWOKXOEVNN-SSDOTTSWSA-N 0 0 186.255 0.130 10 0 ACAERN C[NH2+][C@@H](CNc1cc[nH]c1)C(=O)[O-] 259024890 573944956 /nfs/dbraw/zinc/94/49/56/573944956.db2.gz HOTBYTMCZMFBNA-ZETCQYMHSA-N 0 0 183.211 0.099 10 0 ACAERN CCN(CC(F)F)C(=O)[C@H]1CCO1 308469846 573944958 /nfs/dbraw/zinc/94/49/58/573944958.db2.gz KBWYRAOVNKCTMS-ZCFIWIBFSA-N 0 0 193.193 0.889 10 0 ACAERN CC1(C)CCCC[C@@]1(O)C(=O)CO 238203174 573944961 /nfs/dbraw/zinc/94/49/61/573944961.db2.gz ADFVEHFUXWNZJW-SNVBAGLBSA-N 0 0 186.251 0.879 10 0 ACAERN CCC1=C[C@H](O)/C1=C/C(=O)OC 216143746 573944975 /nfs/dbraw/zinc/94/49/75/573944975.db2.gz OSTUVPRCXQCFMZ-IVGLGHLBSA-N 0 0 168.192 0.797 10 0 ACAERN CCC(=O)C[C@H](C)OC=O 238201928 573945084 /nfs/dbraw/zinc/94/50/84/573945084.db2.gz PHMODRBWOWKHTJ-LURJTMIESA-N 0 0 144.170 0.917 10 0 ACAERN Cc1nccnc1-c1c[nH]c(CO)n1 235833003 573945112 /nfs/dbraw/zinc/94/51/12/573945112.db2.gz AWWFIDHREPIVIQ-UHFFFAOYSA-N 0 0 190.206 0.667 10 0 ACAERN c1nnc([C@H]2CNCCO2)s1 257907550 573945365 /nfs/dbraw/zinc/94/53/65/573945365.db2.gz PUOGIYBPKKXJOM-RXMQYKEDSA-N 0 0 171.225 0.199 10 0 ACAERN CC(C)(C)C[NH2+]CNN 259247889 573946028 /nfs/dbraw/zinc/94/60/28/573946028.db2.gz ZPMWKXLMEZWYAA-UHFFFAOYSA-N 0 0 131.223 0.043 10 0 ACAERN COC(=O)C(OC(=O)C1CC1)=C(C)N 308470816 573946038 /nfs/dbraw/zinc/94/60/38/573946038.db2.gz HYPIKKXOGMGRAB-ALCCZGGFSA-N 0 0 199.206 0.303 10 0 ACAERN CCn1ncnc1[C@H](O)C(C)(C)OC 308469725 573945438 /nfs/dbraw/zinc/94/54/38/573945438.db2.gz IVYCSEBCMPBQPF-ZETCQYMHSA-N 0 0 199.254 0.756 10 0 ACAERN CCCC1=NN(C(N)=O)CC1 238202780 573945442 /nfs/dbraw/zinc/94/54/42/573945442.db2.gz RJDSJTCVSSXMEB-UHFFFAOYSA-N 0 0 155.201 0.927 10 0 ACAERN CCC(F)(F)CNCCO 238201905 573945467 /nfs/dbraw/zinc/94/54/67/573945467.db2.gz RWUUNQSPKZGOQK-UHFFFAOYSA-N 0 0 153.172 0.614 10 0 ACAERN Cn1cnc(OCC(C)(C)CO)n1 714774100 573945477 /nfs/dbraw/zinc/94/54/77/573945477.db2.gz REFCAILBMCIQBR-UHFFFAOYSA-N 0 0 185.227 0.212 10 0 ACAERN CC1(C)CC(=O)n2nc(N)nc2N1 238203290 573945481 /nfs/dbraw/zinc/94/54/81/573945481.db2.gz BISFWOHBWAGUIG-UHFFFAOYSA-N 0 0 181.199 0.095 10 0 ACAERN O=C([O-])Cc1cnoc1[C@H]1CCC[NH2+]1 257907607 573945484 /nfs/dbraw/zinc/94/54/84/573945484.db2.gz ZQKSRNQMJYBFNL-SSDOTTSWSA-N 0 0 196.206 0.726 10 0 ACAERN CC[C@H]1CC(=O)N(CCC(C)=O)O1 257907517 573945538 /nfs/dbraw/zinc/94/55/38/573945538.db2.gz PTWZZQUHAMVBRU-QMMMGPOBSA-N 0 0 185.223 0.908 10 0 ACAERN CNO[C@H]1CCCO1 257907188 573945560 /nfs/dbraw/zinc/94/55/60/573945560.db2.gz IKPLVBWIAHAEQC-YFKPBYRVSA-N 0 0 117.148 0.274 10 0 ACAERN CC1(C)CC(=O)[C@]2(CO)O[C@]2(C)C1 238202133 573945583 /nfs/dbraw/zinc/94/55/83/573945583.db2.gz FKTRIRXXVAQULF-ZJUUUORDSA-N 0 0 184.235 0.896 10 0 ACAERN CC[C@@H](C)[NH2+]CC(=O)Nc1cc[nH]n1 42414831 573945584 /nfs/dbraw/zinc/94/55/84/573945584.db2.gz BHWPKJVJWJWVGH-SSDOTTSWSA-N 0 0 196.254 0.736 10 0 ACAERN CC(C)C(=O)[C@H]1C[C@@H]1CO 238202950 573945588 /nfs/dbraw/zinc/94/55/88/573945588.db2.gz PAUUQMMPVHYQMH-RQJHMYQMSA-N 0 0 142.198 0.840 10 0 ACAERN CCC(=O)Cn1c(C)nc(N)cc1=O 238203429 573945591 /nfs/dbraw/zinc/94/55/91/573945591.db2.gz HOGMJEWKBZUVTN-UHFFFAOYSA-N 0 0 195.222 0.113 10 0 ACAERN CC(C)[C@@]1(C)NC(=O)NN=C1N(C)C 238203513 573945602 /nfs/dbraw/zinc/94/56/02/573945602.db2.gz PCKACORLNSSAHD-SECBINFHSA-N 0 0 198.270 0.589 10 0 ACAERN COC(=O)C(OC(=O)C1CC1)=C(C)N 308470818 573945627 /nfs/dbraw/zinc/94/56/27/573945627.db2.gz HYPIKKXOGMGRAB-FNORWQNLSA-N 0 0 199.206 0.303 10 0 ACAERN N[C@H](C(=O)[O-])[C@H]([NH3+])c1cccc(F)c1 259247561 573945648 /nfs/dbraw/zinc/94/56/48/573945648.db2.gz GGISHENEBQRBRR-SFYZADRCSA-N 0 0 198.197 0.237 10 0 ACAERN CCN(CC(F)F)C(=O)[C@@H]1CCO1 308469845 573945675 /nfs/dbraw/zinc/94/56/75/573945675.db2.gz KBWYRAOVNKCTMS-LURJTMIESA-N 0 0 193.193 0.889 10 0 ACAERN N[C@@H](C(=O)[O-])[C@H]([NH3+])c1cccc(F)c1 259247553 573945676 /nfs/dbraw/zinc/94/56/76/573945676.db2.gz GGISHENEBQRBRR-HTQZYQBOSA-N 0 0 198.197 0.237 10 0 ACAERN Cc1cn([C@@H]2COC[C@H]2O)c(C)n1 715076349 573945678 /nfs/dbraw/zinc/94/56/78/573945678.db2.gz LYSKVYPHDYSSEK-RKDXNWHRSA-N 0 0 182.223 0.432 10 0 ACAERN c1nnc([C@@H]2CNCCO2)s1 257907552 573945683 /nfs/dbraw/zinc/94/56/83/573945683.db2.gz PUOGIYBPKKXJOM-YFKPBYRVSA-N 0 0 171.225 0.199 10 0 ACAERN CC(C)O[C@H]1C[C@H](C)NC(=O)N1 238203783 573945722 /nfs/dbraw/zinc/94/57/22/573945722.db2.gz DJWPMWCZUKHENR-BQBZGAKWSA-N 0 0 172.228 0.829 10 0 ACAERN CCCC1=C[C@@H]2C(=O)NC(=O)N[C@H]12 238202483 573945743 /nfs/dbraw/zinc/94/57/43/573945743.db2.gz FROQWUMUCRRJEN-NKWVEPMBSA-N 0 0 180.207 0.551 10 0 ACAERN CC(CO)(CO)c1ccoc1 238203504 573945757 /nfs/dbraw/zinc/94/57/57/573945757.db2.gz FZGQMVQCXPKPSF-UHFFFAOYSA-N 0 0 156.181 0.522 10 0 ACAERN Cc1[nH]c([C@@H]2CCOC2)nc1O 235833677 573946094 /nfs/dbraw/zinc/94/60/94/573946094.db2.gz AJPFJYLVJOLYMI-ZCFIWIBFSA-N 0 0 168.196 0.928 10 0 ACAERN CCC(=O)C[C@H](O)OC 238202420 573945809 /nfs/dbraw/zinc/94/58/09/573945809.db2.gz QQRFIQNSLILCQX-ZCFIWIBFSA-N 0 0 132.159 0.320 10 0 ACAERN Cn1ncnc1C[C@H](O)C1(C)CC1 87550134 573945810 /nfs/dbraw/zinc/94/58/10/573945810.db2.gz WEQCVKJQVQPSPA-ZETCQYMHSA-N 0 0 181.239 0.519 10 0 ACAERN O=C([O-])CCc1ccnn1C1C[NH2+]C1 257907660 573945820 /nfs/dbraw/zinc/94/58/20/573945820.db2.gz ZQZVNKJREIUMCX-UHFFFAOYSA-N 0 0 195.222 0.045 10 0 ACAERN COCCCCn1ccnc(C)c1=O 308470313 573945839 /nfs/dbraw/zinc/94/58/39/573945839.db2.gz IONIBUSKNDBHFF-UHFFFAOYSA-N 0 0 196.250 0.978 10 0 ACAERN C[C@H](CO)Cc1ccnc(CCO)c1 308469288 573945855 /nfs/dbraw/zinc/94/58/55/573945855.db2.gz HLQXZDPFXQNABW-VIFPVBQESA-N 0 0 195.262 0.787 10 0 ACAERN C[NH2+][C@H](CNc1cc[nH]c1)C(=O)[O-] 259024885 573945923 /nfs/dbraw/zinc/94/59/23/573945923.db2.gz HOTBYTMCZMFBNA-SSDOTTSWSA-N 0 0 183.211 0.099 10 0 ACAERN COC[C@H](C)[C@H]([NH3+])CC(=O)[O-] 127663318 573945927 /nfs/dbraw/zinc/94/59/27/573945927.db2.gz WHDULLHGFQMNDD-NTSWFWBYSA-N 0 0 161.201 0.071 10 0 ACAERN c1ccc(CNc2nnns2)nc1 259025781 573945929 /nfs/dbraw/zinc/94/59/29/573945929.db2.gz SKOHYVYYCKNFFB-UHFFFAOYSA-N 0 0 193.235 0.940 10 0 ACAERN O=C([O-])c1cnc(CC2C[NH2+]C2)o1 257907634 573945986 /nfs/dbraw/zinc/94/59/86/573945986.db2.gz PWRNTNGLLZENBV-UHFFFAOYSA-N 0 0 182.179 0.135 10 0 ACAERN CC(C)O[C@H](C)n1ccc(N)nc1=O 238202960 573945987 /nfs/dbraw/zinc/94/59/87/573945987.db2.gz LRHXAZDTAJGDBC-SSDOTTSWSA-N 0 0 197.238 0.769 10 0 ACAERN CC(=O)C(=O)NCC1CCC1 259025902 573947406 /nfs/dbraw/zinc/94/74/06/573947406.db2.gz TXSJBMJQXYLNPA-UHFFFAOYSA-N 0 0 155.197 0.492 10 0 ACAERN CCSCc1[nH]nnc1N 257914846 573947456 /nfs/dbraw/zinc/94/74/56/573947456.db2.gz MQWKTUKKAYBKSD-UHFFFAOYSA-N 0 0 158.230 0.640 10 0 ACAERN NO[C@H](CCO)c1cccc(O)c1 257907722 573947458 /nfs/dbraw/zinc/94/74/58/573947458.db2.gz PXXYTQZPHFNJTB-SECBINFHSA-N 0 0 183.207 0.706 10 0 ACAERN CC1(C)[C@@H](C[NH3+])C[C@@H]1C(=O)[O-] 238206351 573947480 /nfs/dbraw/zinc/94/74/80/573947480.db2.gz XVMWBKKXLGUGAG-PHDIDXHHSA-N 0 0 157.213 0.692 10 0 ACAERN C[C@H]1N=C(C[C@H]2CCCCO2)NC1=O 235673481 573947486 /nfs/dbraw/zinc/94/74/86/573947486.db2.gz MQBXDRGGZCERIP-HTQZYQBOSA-N 0 0 196.250 0.862 10 0 ACAERN O=C1OC[C@@H]2CCC[C@@H]2N1CCO 257913999 573947507 /nfs/dbraw/zinc/94/75/07/573947507.db2.gz QQXFRFKLKKWHSU-YUMQZZPRSA-N 0 0 185.223 0.600 10 0 ACAERN O=C1OC[C@H](CO)N1c1ccco1 257915223 573947511 /nfs/dbraw/zinc/94/75/11/573947511.db2.gz AATNDYAEGKGZEK-LURJTMIESA-N 0 0 183.163 0.597 10 0 ACAERN NOC[C@@H](O)c1ccccc1O 258522778 573947517 /nfs/dbraw/zinc/94/75/17/573947517.db2.gz MLALDLOXZIYOOP-MRVPVSSYSA-N 0 0 169.180 0.316 10 0 ACAERN Cc1nc(N)nc(C2(C)CC2)n1 87554258 573947528 /nfs/dbraw/zinc/94/75/28/573947528.db2.gz XXARNPINQRUAOX-UHFFFAOYSA-N 0 0 164.212 0.814 10 0 ACAERN CCC(O)(CC)C(=O)CO 238205829 573947535 /nfs/dbraw/zinc/94/75/35/573947535.db2.gz GOVRMWCLNPOPTP-UHFFFAOYSA-N 0 0 146.186 0.099 10 0 ACAERN CC(C)n1nnc2c1CCNC2 85004561 573947546 /nfs/dbraw/zinc/94/75/46/573947546.db2.gz PGFDLDUPQFWXHT-UHFFFAOYSA-N 0 0 166.228 0.505 10 0 ACAERN COC[C@H](O)C1(C)CC1 87550350 573946874 /nfs/dbraw/zinc/94/68/74/573946874.db2.gz BMQHAWAJRQOLPX-LURJTMIESA-N 0 0 130.187 0.794 10 0 ACAERN CC1=C(C(=O)NC(C)C)CCC(=O)N1 238206107 573946895 /nfs/dbraw/zinc/94/68/95/573946895.db2.gz ABFUMUBMTNFNBA-UHFFFAOYSA-N 0 0 196.250 0.695 10 0 ACAERN COCc1nc(C)c(F)c(NN)n1 85006054 573946918 /nfs/dbraw/zinc/94/69/18/573946918.db2.gz DDFRMVXJWVIAOW-UHFFFAOYSA-N 0 0 186.190 0.356 10 0 ACAERN CC1=C(C)[C@@]2(C)C(=O)NC(=O)N[C@H]12 238204045 573946922 /nfs/dbraw/zinc/94/69/22/573946922.db2.gz BHDXNKQOIJEEJI-HZGVNTEJSA-N 0 0 180.207 0.551 10 0 ACAERN CCN(CC)C[C@H]([NH3+])CC(=O)[O-] 257915643 573947007 /nfs/dbraw/zinc/94/70/07/573947007.db2.gz QTQCHMBVYWPXTN-SSDOTTSWSA-N 0 0 174.244 0.130 10 0 ACAERN O[C@@H]1CC[C@H]1NN1C[C@H]2CCC[C@@H]2C1 725237072 573947016 /nfs/dbraw/zinc/94/70/16/573947016.db2.gz UKGRMWWKEUMELT-GWOFURMSSA-N 0 0 196.294 0.746 10 0 ACAERN COCC[C@@H](C(=O)OC)N1CCC1 257914080 573947020 /nfs/dbraw/zinc/94/70/20/573947020.db2.gz QRJPSUSONVIACH-QMMMGPOBSA-N 0 0 187.239 0.270 10 0 ACAERN NN[C@@H](N)c1coc2ccccc12 259587202 573947021 /nfs/dbraw/zinc/94/70/21/573947021.db2.gz WKVMWENLXHQCNA-SECBINFHSA-N 0 0 177.207 0.853 10 0 ACAERN CC1(C)[C@@H](C[NH3+])C[C@H]1C(=O)[O-] 238206392 573947031 /nfs/dbraw/zinc/94/70/31/573947031.db2.gz XVMWBKKXLGUGAG-RITPCOANSA-N 0 0 157.213 0.692 10 0 ACAERN CC(=O)CN1N[C@H](C(C)(C)C)CC1=O 257907865 573947034 /nfs/dbraw/zinc/94/70/34/573947034.db2.gz WRMGXCDNVPCJGP-QMMMGPOBSA-N 0 0 198.266 0.727 10 0 ACAERN COCC[C@H](C(=O)OC)N1CCC1 257914077 573947056 /nfs/dbraw/zinc/94/70/56/573947056.db2.gz QRJPSUSONVIACH-MRVPVSSYSA-N 0 0 187.239 0.270 10 0 ACAERN Cc1nc(-c2nc[nH]n2)nc(N)c1F 85005487 573947079 /nfs/dbraw/zinc/94/70/79/573947079.db2.gz LKKJMINDGPXQIY-UHFFFAOYSA-N 0 0 194.173 0.291 10 0 ACAERN Cc1[nH]cnc(=NN)c1F 85006125 573947134 /nfs/dbraw/zinc/94/71/34/573947134.db2.gz LNHBEAHDCODLBY-UHFFFAOYSA-N 0 0 142.137 0.210 10 0 ACAERN CC(C)[C@](C)(O)[C@@]1(O)CCC1=O 238204907 573947137 /nfs/dbraw/zinc/94/71/37/573947137.db2.gz ZGVLWFYEDYLRFF-DTWKUNHWSA-N 0 0 172.224 0.487 10 0 ACAERN Cn1ccnc1[C@H](O)c1cncs1 87572959 573947185 /nfs/dbraw/zinc/94/71/85/573947185.db2.gz WVTOSTHQASJJPT-SSDOTTSWSA-N 0 0 195.247 0.958 10 0 ACAERN CCNCC1=NC(C)=CS1(=O)=O 257914943 573947189 /nfs/dbraw/zinc/94/71/89/573947189.db2.gz QJSPZBOBUPXOLA-UHFFFAOYSA-N 0 0 188.252 0.284 10 0 ACAERN COCc1nc(C)c(F)c(N)n1 85005409 573947197 /nfs/dbraw/zinc/94/71/97/573947197.db2.gz WRLHTDBQDYWBLZ-UHFFFAOYSA-N 0 0 171.175 0.653 10 0 ACAERN COC[C@@H](C)n1nnc2c1CCNC2 85004570 573947216 /nfs/dbraw/zinc/94/72/16/573947216.db2.gz VLWJLGNMEZCDQG-SSDOTTSWSA-N 0 0 196.254 0.131 10 0 ACAERN Cc1nc(N(C)C)nc(N)c1F 85005339 573947248 /nfs/dbraw/zinc/94/72/48/573947248.db2.gz MSIRROOIMCPQNU-UHFFFAOYSA-N 0 0 170.191 0.572 10 0 ACAERN CC(C)O[C@H]1NC(=O)C[C@H]1C 238203980 573947263 /nfs/dbraw/zinc/94/72/63/573947263.db2.gz HXMABJWGIPGFLX-HTRCEHHLSA-N 0 0 157.213 0.894 10 0 ACAERN CNC(=O)c1cc(N)ns1 257914536 573947275 /nfs/dbraw/zinc/94/72/75/573947275.db2.gz MMHSGYPTKWZLGR-UHFFFAOYSA-N 0 0 157.198 0.085 10 0 ACAERN CC1(c2noc(C=O)n2)CC1 87554109 573947278 /nfs/dbraw/zinc/94/72/78/573947278.db2.gz YRNQDCRMLJIWJH-UHFFFAOYSA-N 0 0 152.153 0.934 10 0 ACAERN CNc1cnnc(-c2ccccn2)n1 259025895 573947280 /nfs/dbraw/zinc/94/72/80/573947280.db2.gz AXCFQNUCXCWJDV-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN CCC(=O)N/C=C(/C)N(C)C 238204521 573947297 /nfs/dbraw/zinc/94/72/97/573947297.db2.gz ZZFBVTUMVQRFIU-SREVYHEPSA-N 0 0 156.229 0.936 10 0 ACAERN CCC(=O)N1[C@@H](C)CC[C@H]1O 238206197 573947333 /nfs/dbraw/zinc/94/73/33/573947333.db2.gz MFWNVNZRPWEAAW-POYBYMJQSA-N 0 0 157.213 0.726 10 0 ACAERN COC[C@H](C)[C@@H]([NH3+])CC(=O)[O-] 127665854 573947349 /nfs/dbraw/zinc/94/73/49/573947349.db2.gz WHDULLHGFQMNDD-WDSKDSINSA-N 0 0 161.201 0.071 10 0 ACAERN C[N@H+](C[C@H](N)C(=O)[O-])CC(C)(C)C 45087019 573947350 /nfs/dbraw/zinc/94/73/50/573947350.db2.gz QWNBPFPTLAPNCM-ZETCQYMHSA-N 0 0 188.271 0.376 10 0 ACAERN CCc1nn(C)c(-n2cccn2)c1N 85021199 573951695 /nfs/dbraw/zinc/95/16/95/573951695.db2.gz SHVWIKXSBKKQAE-UHFFFAOYSA-N 0 0 191.238 0.750 10 0 ACAERN C[C@H]1N=C(Cc2ccncc2)NC1=O 235674243 573951765 /nfs/dbraw/zinc/95/17/65/573951765.db2.gz YGFSWWZAFZOAIZ-SSDOTTSWSA-N 0 0 189.218 0.541 10 0 ACAERN C[C@@H]1C[C@H]1C(=O)N(C)CC(N)=S 45060033 573951784 /nfs/dbraw/zinc/95/17/84/573951784.db2.gz RONPSZLHEZSSON-PHDIDXHHSA-N 0 0 186.280 0.387 10 0 ACAERN CC1(c2n[nH]c(CO)n2)CC1 87563520 573950983 /nfs/dbraw/zinc/95/09/83/573950983.db2.gz RIVBXZNSGOCLND-UHFFFAOYSA-N 0 0 153.185 0.349 10 0 ACAERN COC[C@@H](O)c1cncs1 87573637 573950997 /nfs/dbraw/zinc/95/09/97/573950997.db2.gz UCEZSOWZUSPBCI-RXMQYKEDSA-N 0 0 159.210 0.823 10 0 ACAERN CCCN1C[C@](C)(CCO)OC1=O 257909920 573951021 /nfs/dbraw/zinc/95/10/21/573951021.db2.gz IFDOHQUEXJPKRA-VIFPVBQESA-N 0 0 187.239 0.990 10 0 ACAERN CCn1nc(C)c(N)c1N(C)C 85022257 573951027 /nfs/dbraw/zinc/95/10/27/573951027.db2.gz KGQABQUMHQTHRU-UHFFFAOYSA-N 0 0 168.244 0.860 10 0 ACAERN CC(=O)[C@H](O)COC(C)(C)C 238206773 573951048 /nfs/dbraw/zinc/95/10/48/573951048.db2.gz NRFOXWDVWFKRSL-SSDOTTSWSA-N 0 0 160.213 0.751 10 0 ACAERN CCc1nc(C)cn1CCON 715080578 573951049 /nfs/dbraw/zinc/95/10/49/573951049.db2.gz FYPKKZGKNKEPDR-UHFFFAOYSA-N 0 0 169.228 0.644 10 0 ACAERN CCC(O)(CC)[C@@H]1CCC(=O)N1 238207190 573951055 /nfs/dbraw/zinc/95/10/55/573951055.db2.gz GRURPTPHYYPJAF-ZETCQYMHSA-N 0 0 171.240 0.816 10 0 ACAERN Cc1ccc([C@@H](N)C(N)=O)o1 259025362 573951098 /nfs/dbraw/zinc/95/10/98/573951098.db2.gz JCSFTBLJSBHUCF-ZCFIWIBFSA-N 0 0 154.169 0.073 10 0 ACAERN O=C1C[C@H](c2ccccc2O)ON1 257910264 573951117 /nfs/dbraw/zinc/95/11/17/573951117.db2.gz QFMDJZCOMFUWGA-MRVPVSSYSA-N 0 0 179.175 0.885 10 0 ACAERN OCc1c[nH]c(CC2CC2)n1 87583870 573951808 /nfs/dbraw/zinc/95/18/08/573951808.db2.gz BOUVPYDKHFEKKU-UHFFFAOYSA-N 0 0 152.197 0.855 10 0 ACAERN CCCc1nn(C)c(NCCO)c1N 85021552 573951125 /nfs/dbraw/zinc/95/11/25/573951125.db2.gz USOJAPOMEKDXIT-UHFFFAOYSA-N 0 0 198.270 0.359 10 0 ACAERN CC(=O)[C@H](F)[C@@H]1CCOC1 258522877 573951128 /nfs/dbraw/zinc/95/11/28/573951128.db2.gz MNBAUOFAGAZCCB-RQJHMYQMSA-N 0 0 146.161 0.950 10 0 ACAERN CCOC(=O)[C@@H](NC)C1CSC1 259587306 573951158 /nfs/dbraw/zinc/95/11/58/573951158.db2.gz KWVRZJFKRFQNMX-ZETCQYMHSA-N 0 0 189.280 0.501 10 0 ACAERN CCc1[nH]n(C)c(=S)c1N 85021431 573951188 /nfs/dbraw/zinc/95/11/88/573951188.db2.gz BLHWFVSFLNKXKT-UHFFFAOYSA-N 0 0 157.242 0.853 10 0 ACAERN CC[C@H](C)CNS(C)(=O)=O 81570481 573951189 /nfs/dbraw/zinc/95/11/89/573951189.db2.gz AQFSEEQDZIASMJ-LURJTMIESA-N 0 0 165.258 0.582 10 0 ACAERN CC[C@@](N)(C(=O)OC)[C@@H](C)F 258461952 573951230 /nfs/dbraw/zinc/95/12/30/573951230.db2.gz HDHLOTSQFGYYKV-VDTYLAMSSA-N 0 0 163.192 0.625 10 0 ACAERN CCOC1(CC(=O)[O-])CC[NH2+]CC1 257915595 573951241 /nfs/dbraw/zinc/95/12/41/573951241.db2.gz QSJJLXCDOQZRKC-UHFFFAOYSA-N 0 0 187.239 0.620 10 0 ACAERN NC(=O)c1cccc(-n2ccnc2)n1 81598993 573951276 /nfs/dbraw/zinc/95/12/76/573951276.db2.gz NYPWDLBHCQPNAM-UHFFFAOYSA-N 0 0 188.190 0.366 10 0 ACAERN Nc1coc(CNC2CC2)n1 257909649 573951281 /nfs/dbraw/zinc/95/12/81/573951281.db2.gz PNNRESLQRHVPTG-UHFFFAOYSA-N 0 0 153.185 0.509 10 0 ACAERN CCc1nn(C)c(N[C@H](C)CO)c1N 85020829 573951288 /nfs/dbraw/zinc/95/12/88/573951288.db2.gz YBXYVBCFRNUTOI-ZCFIWIBFSA-N 0 0 198.270 0.357 10 0 ACAERN OCCc1nc(C2CCC2)no1 257910960 573951315 /nfs/dbraw/zinc/95/13/15/573951315.db2.gz FJDJUWRFHBWOJG-UHFFFAOYSA-N 0 0 168.196 0.872 10 0 ACAERN C[C@H]1N=C([C@H]2CCCO2)NC1=O 235674699 573951326 /nfs/dbraw/zinc/95/13/26/573951326.db2.gz PLMGASFHOWRPJS-PHDIDXHHSA-N 0 0 168.196 0.082 10 0 ACAERN COC(/C=C\[C@@H](C)O)OC 216363709 573951356 /nfs/dbraw/zinc/95/13/56/573951356.db2.gz JSBWIKWBIQHLEI-WWVFMHICSA-N 0 0 146.186 0.542 10 0 ACAERN CCCC1=C[C@@H]2CCCN2[C@@H](N)N1 238207214 573951358 /nfs/dbraw/zinc/95/13/58/573951358.db2.gz QBGNNRZBXQMPQU-UWVGGRQHSA-N 0 0 181.283 0.980 10 0 ACAERN CCC(=O)N1C(=S)NC(=O)[C@H]1C 238206648 573951373 /nfs/dbraw/zinc/95/13/73/573951373.db2.gz OABXOGZWUQTSEB-SCSAIBSYSA-N 0 0 186.236 0.028 10 0 ACAERN O=C1C[C@@H](c2ccccc2O)ON1 257910268 573951410 /nfs/dbraw/zinc/95/14/10/573951410.db2.gz QFMDJZCOMFUWGA-QMMMGPOBSA-N 0 0 179.175 0.885 10 0 ACAERN CC(=O)[C@H](O)C1CCC1 238206465 573951422 /nfs/dbraw/zinc/95/14/22/573951422.db2.gz NTLGZYDRWGMONI-ZETCQYMHSA-N 0 0 128.171 0.736 10 0 ACAERN Cc1cc(OC(C)C)nc(=O)[nH]1 238208050 573951428 /nfs/dbraw/zinc/95/14/28/573951428.db2.gz SUNQFVRGMMFBFU-UHFFFAOYSA-N 0 0 168.196 0.866 10 0 ACAERN C[C@H]1C[C@H]1C(=O)N(C)CC(N)=S 45060035 573951432 /nfs/dbraw/zinc/95/14/32/573951432.db2.gz RONPSZLHEZSSON-NTSWFWBYSA-N 0 0 186.280 0.387 10 0 ACAERN CC[C@H]1Oc2ccc(N)nc2NC1=O 76750259 573951441 /nfs/dbraw/zinc/95/14/41/573951441.db2.gz ZBDLMBRUGYAWHR-RXMQYKEDSA-N 0 0 193.206 0.773 10 0 ACAERN CC1=N[C@H](C)[C@](C(N)=O)(C(C)C)O1 238206911 573951442 /nfs/dbraw/zinc/95/14/42/573951442.db2.gz LFKWUHJFBXNTRL-MUWHJKNJSA-N 0 0 184.239 0.704 10 0 ACAERN CN[C@H](C)c1ncc(C(=O)OC)o1 257910211 573951467 /nfs/dbraw/zinc/95/14/67/573951467.db2.gz QEWWTPOWSFUOBH-RXMQYKEDSA-N 0 0 184.195 0.742 10 0 ACAERN Cc1cnc(CNC(=O)C2CC2)cn1 81561372 573951488 /nfs/dbraw/zinc/95/14/88/573951488.db2.gz QCFHPDCVLQMENJ-UHFFFAOYSA-N 0 0 191.234 0.811 10 0 ACAERN Cc1nn(C)cc1-c1cnc(N)cn1 85017712 573951537 /nfs/dbraw/zinc/95/15/37/573951537.db2.gz YSUTVJOCJAWGBF-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@H]1N=C([C@@H]2CC2(C)C)NC1=O 235674315 573951577 /nfs/dbraw/zinc/95/15/77/573951577.db2.gz HLDZUZJQYCRXTP-RITPCOANSA-N 0 0 166.224 0.949 10 0 ACAERN Cn1ncc(C(F)(F)F)c(N)c1=O 257911125 573951589 /nfs/dbraw/zinc/95/15/89/573951589.db2.gz IVSRPQHJHWHHRW-UHFFFAOYSA-N 0 0 193.128 0.381 10 0 ACAERN CC1=N[C@@H](C)[C@](C(N)=O)(C(C)C)O1 238206925 573951616 /nfs/dbraw/zinc/95/16/16/573951616.db2.gz LFKWUHJFBXNTRL-RCOVLWMOSA-N 0 0 184.239 0.704 10 0 ACAERN C[C@H]1OCC[C@@H]1CNc1n[nH]c(N)n1 235674827 573951627 /nfs/dbraw/zinc/95/16/27/573951627.db2.gz XGZZRTLOZWRJHO-PHDIDXHHSA-N 0 0 197.242 0.224 10 0 ACAERN CC[C@@](N)(C(=O)OC)[C@H](C)F 258461949 573951656 /nfs/dbraw/zinc/95/16/56/573951656.db2.gz HDHLOTSQFGYYKV-FSPLSTOPSA-N 0 0 163.192 0.625 10 0 ACAERN C[NH2+]CCc1ncc(C(=O)[O-])s1 257910342 573951684 /nfs/dbraw/zinc/95/16/84/573951684.db2.gz QGOLUYYJWNGSHK-UHFFFAOYSA-N 0 0 186.236 0.603 10 0 ACAERN CCc1nn(C)c(N(C)C)c1N 85020634 573953195 /nfs/dbraw/zinc/95/31/95/573953195.db2.gz AWAYCOXASGSYKH-UHFFFAOYSA-N 0 0 168.244 0.631 10 0 ACAERN CCN(C[C@H](C)C(N)=S)C(C)=O 42442480 573953202 /nfs/dbraw/zinc/95/32/02/573953202.db2.gz AMJHFBKPKJQCFM-LURJTMIESA-N 0 0 188.296 0.777 10 0 ACAERN CCOC(=O)[C@H](NC)C1CSC1 259587305 573953232 /nfs/dbraw/zinc/95/32/32/573953232.db2.gz KWVRZJFKRFQNMX-SSDOTTSWSA-N 0 0 189.280 0.501 10 0 ACAERN CCC(O)(CC)[C@H](O)OC 238207692 573953268 /nfs/dbraw/zinc/95/32/68/573953268.db2.gz HYRXCBKHMANSKB-ZCFIWIBFSA-N 0 0 148.202 0.502 10 0 ACAERN CC1(C)C(CO)=CC[C@@H]1CO 238206670 573953297 /nfs/dbraw/zinc/95/32/97/573953297.db2.gz DMLGHBDLIROHFE-MRVPVSSYSA-N 0 0 156.225 0.944 10 0 ACAERN CN(O)C[C@@H]1CCCCO1 257909716 573953301 /nfs/dbraw/zinc/95/33/01/573953301.db2.gz AGRXZWHOACNCFI-ZETCQYMHSA-N 0 0 145.202 0.877 10 0 ACAERN CCC(=O)N/C(C)=C/C(=O)NC 238207694 573953333 /nfs/dbraw/zinc/95/33/33/573953333.db2.gz GOHTVAJDQOGWCT-AATRIKPKSA-N 0 0 170.212 0.162 10 0 ACAERN CC[C@](N)(C(=O)OC)[C@H](C)F 258461947 573953336 /nfs/dbraw/zinc/95/33/36/573953336.db2.gz HDHLOTSQFGYYKV-CAHLUQPWSA-N 0 0 163.192 0.625 10 0 ACAERN O=Cc1ccnc(CF)n1 257909659 573953454 /nfs/dbraw/zinc/95/34/54/573953454.db2.gz AGMFCPAGMJHLLG-UHFFFAOYSA-N 0 0 140.117 0.759 10 0 ACAERN CC(C)NC(=O)N(C)CC(N)=S 45062356 573953480 /nfs/dbraw/zinc/95/34/80/573953480.db2.gz AOWGIVAOADDACA-UHFFFAOYSA-N 0 0 189.284 0.322 10 0 ACAERN CCC(=O)N1[C@H](C)CC[C@H]1O 238206690 573953504 /nfs/dbraw/zinc/95/35/04/573953504.db2.gz MFWNVNZRPWEAAW-HTRCEHHLSA-N 0 0 157.213 0.726 10 0 ACAERN CN[C@@H](C)c1ncc(C(=O)OC)o1 257910215 573953526 /nfs/dbraw/zinc/95/35/26/573953526.db2.gz QEWWTPOWSFUOBH-YFKPBYRVSA-N 0 0 184.195 0.742 10 0 ACAERN CCc1nn(C)c(-n2cncn2)c1N 85021197 573953532 /nfs/dbraw/zinc/95/35/32/573953532.db2.gz ALAFGGRPOUNGNF-UHFFFAOYSA-N 0 0 192.226 0.145 10 0 ACAERN CCc1nn(C)c(N(C)OC)c1N 85020871 573953562 /nfs/dbraw/zinc/95/35/62/573953562.db2.gz HEXZZXBBAGXZOG-UHFFFAOYSA-N 0 0 184.243 0.562 10 0 ACAERN NNc1ccccc1O 104086538 573953622 /nfs/dbraw/zinc/95/36/22/573953622.db2.gz GCGNGYPZEHFOAN-UHFFFAOYSA-N 0 0 124.143 0.678 10 0 ACAERN CC(=O)c1nc(CCCO)no1 257911098 573953634 /nfs/dbraw/zinc/95/36/34/573953634.db2.gz FKSQAWQMAPCNHY-UHFFFAOYSA-N 0 0 170.168 0.197 10 0 ACAERN O=C1NNCC2(CCCCC2)O1 258461970 573953640 /nfs/dbraw/zinc/95/36/40/573953640.db2.gz HDWQEBVBYZUNGH-UHFFFAOYSA-N 0 0 170.212 0.934 10 0 ACAERN OCc1nc(-c2cncs2)no1 87575380 573953660 /nfs/dbraw/zinc/95/36/60/573953660.db2.gz DYULGQAEXQSBKN-UHFFFAOYSA-N 0 0 183.192 0.685 10 0 ACAERN OCc1nc(CC2CC2)no1 87584016 573953694 /nfs/dbraw/zinc/95/36/94/573953694.db2.gz SFVKANPZLVCILS-UHFFFAOYSA-N 0 0 154.169 0.514 10 0 ACAERN Nc1ncnc(-c2cncs2)n1 87575470 573953718 /nfs/dbraw/zinc/95/37/18/573953718.db2.gz KJEXMCBJXHVBFE-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN CC(C)Cc1nc(=O)[nH]o1 257910930 573953733 /nfs/dbraw/zinc/95/37/33/573953733.db2.gz FITNZPHXUDHXBZ-UHFFFAOYSA-N 0 0 142.158 0.974 10 0 ACAERN CCc1nn(C)c(-n2ccnc2)c1N 85021195 573953786 /nfs/dbraw/zinc/95/37/86/573953786.db2.gz ZDNOERQAYQHVQZ-UHFFFAOYSA-N 0 0 191.238 0.750 10 0 ACAERN Nc1cc(=O)[nH]c(CC2CC2)n1 87580469 573953791 /nfs/dbraw/zinc/95/37/91/573953791.db2.gz XGSCDQNMOKSPEA-UHFFFAOYSA-N 0 0 165.196 0.305 10 0 ACAERN CCO[C@H]1C[C@H]1C(=O)c1ncn(C)n1 714777690 573953809 /nfs/dbraw/zinc/95/38/09/573953809.db2.gz GQBSWLLQWRFLRZ-RQJHMYQMSA-N 0 0 195.222 0.423 10 0 ACAERN COC(=O)C(=O)N(C)C1CCC1 127679856 573953833 /nfs/dbraw/zinc/95/38/33/573953833.db2.gz PUVFKMGBGLSKNB-UHFFFAOYSA-N 0 0 171.196 0.170 10 0 ACAERN Nc1ncnc(CC2CC2)n1 87584184 573953834 /nfs/dbraw/zinc/95/38/34/573953834.db2.gz KNLYKTSRANUJJP-UHFFFAOYSA-N 0 0 150.185 0.406 10 0 ACAERN CC(C)c1nn(C)c(NCCO)c1N 85021907 573953838 /nfs/dbraw/zinc/95/38/38/573953838.db2.gz FJNBMDWPXKJSBQ-UHFFFAOYSA-N 0 0 198.270 0.530 10 0 ACAERN C[N@@H+]1CC[C@H](CCO)[C@H](F)C1 257909695 573953894 /nfs/dbraw/zinc/95/38/94/573953894.db2.gz AGRLWRNCVDIYMA-HTQZYQBOSA-N 0 0 161.220 0.659 10 0 ACAERN C[C@H]1OCC[C@@H]1CNc1nnnn1C 235675016 573953912 /nfs/dbraw/zinc/95/39/12/573953912.db2.gz SYNJEWTWZQHGRU-RNFRBKRXSA-N 0 0 197.242 0.047 10 0 ACAERN C[C@H]1N=C([C@H]2CC2(C)C)NC1=O 235674644 573953915 /nfs/dbraw/zinc/95/39/15/573953915.db2.gz HLDZUZJQYCRXTP-PHDIDXHHSA-N 0 0 166.224 0.949 10 0 ACAERN CNCc1nc2c(c(OC)n1)CCC2 257909518 573953922 /nfs/dbraw/zinc/95/39/22/573953922.db2.gz ZZZZBLPEIOKIFH-UHFFFAOYSA-N 0 0 193.250 0.693 10 0 ACAERN [NH3+]CCNCc1cc(C(=O)[O-])co1 128594422 573953950 /nfs/dbraw/zinc/95/39/50/573953950.db2.gz UNLNPQKYMHIKPJ-UHFFFAOYSA-N 0 0 184.195 0.026 10 0 ACAERN Nc1c(C(=O)[O-])c[nH+]c2c1CCC2 257910236 573953971 /nfs/dbraw/zinc/95/39/71/573953971.db2.gz QFFIGXFHVAOZLJ-UHFFFAOYSA-N 0 0 178.191 0.851 10 0 ACAERN CCCOCCCNC(=O)NC 127676632 573953977 /nfs/dbraw/zinc/95/39/77/573953977.db2.gz DOMLKNWAQHGQQB-UHFFFAOYSA-N 0 0 174.244 0.732 10 0 ACAERN NNCC1(CO)CCCCCC1 257910313 573953996 /nfs/dbraw/zinc/95/39/96/573953996.db2.gz QGHJTPKVXBIXTC-UHFFFAOYSA-N 0 0 172.272 0.783 10 0 ACAERN FC1(F)CCN[C@]12CCOC2 258188621 573954000 /nfs/dbraw/zinc/95/40/00/573954000.db2.gz VQXCOTMPMNWXGS-LURJTMIESA-N 0 0 163.167 0.774 10 0 ACAERN CCCN1C[C@@](C)(CCO)OC1=O 257909919 573954009 /nfs/dbraw/zinc/95/40/09/573954009.db2.gz IFDOHQUEXJPKRA-SECBINFHSA-N 0 0 187.239 0.990 10 0 ACAERN C[C@H]1N=C([C@]2(C)CCCCO2)NC1=O 235674950 573954011 /nfs/dbraw/zinc/95/40/11/573954011.db2.gz ROUVSQPTTVGXPM-XCBNKYQSSA-N 0 0 196.250 0.862 10 0 ACAERN OCc1nc(-c2cncs2)n[nH]1 87575528 573954015 /nfs/dbraw/zinc/95/40/15/573954015.db2.gz BQAMOGFSXQXFCY-UHFFFAOYSA-N 0 0 182.208 0.421 10 0 ACAERN CCN(C[C@H](C)C(N)=S)C(N)=O 42443745 573954023 /nfs/dbraw/zinc/95/40/23/573954023.db2.gz SIERUKAVLJOVDC-YFKPBYRVSA-N 0 0 189.284 0.309 10 0 ACAERN Cn1ncc(C[NH2+]C2CC2)c1C(=O)[O-] 257910897 573954031 /nfs/dbraw/zinc/95/40/31/573954031.db2.gz LZSSEQJLWMEULN-UHFFFAOYSA-N 0 0 195.222 0.370 10 0 ACAERN C[C@H]1SCC[C@]1(O)CO 235675126 573954052 /nfs/dbraw/zinc/95/40/52/573954052.db2.gz PYGVYFFMXBHUKJ-RITPCOANSA-N 0 0 148.227 0.235 10 0 ACAERN CC(O)(O)C(=O)Nc1ccccc1 238209285 573954060 /nfs/dbraw/zinc/95/40/60/573954060.db2.gz ITGFRTKYMVBSIY-UHFFFAOYSA-N 0 0 181.191 0.326 10 0 ACAERN CCC[C@@H](ON)C(=O)OC 258462067 573955321 /nfs/dbraw/zinc/95/53/21/573955321.db2.gz HGIFGZCHJZYZOT-RXMQYKEDSA-N 0 0 147.174 0.218 10 0 ACAERN C[C@H]1N=C(c2cccc(O)c2)NC1=O 235675870 573955335 /nfs/dbraw/zinc/95/53/35/573955335.db2.gz KPIBZBULWQYBGK-ZCFIWIBFSA-N 0 0 190.202 0.657 10 0 ACAERN CC(=C/[C@@H]1CC(=O)N1)/C=C/CO 238210672 573955352 /nfs/dbraw/zinc/95/53/52/573955352.db2.gz BYKWKFCSHXTKLY-ATKSESKBSA-N 0 0 167.208 0.370 10 0 ACAERN Cc1ncc(N)c(CF)n1 258462021 573955357 /nfs/dbraw/zinc/95/53/57/573955357.db2.gz HEPYWTSXNNZJGI-UHFFFAOYSA-N 0 0 141.149 0.837 10 0 ACAERN C[C@H]1CCC(=C2CCOC2=O)N1 217576892 573954485 /nfs/dbraw/zinc/95/44/85/573954485.db2.gz BZMRGVZSPBVFNN-KRHCVIHDSA-N 0 0 167.208 0.959 10 0 ACAERN CC(=O)N[C@@H](CO)c1ccncc1 259250616 573954488 /nfs/dbraw/zinc/95/44/88/573954488.db2.gz KQYXYUQVWZUKMQ-VIFPVBQESA-N 0 0 180.207 0.251 10 0 ACAERN CCn1nc(C)c(N)c1-n1cccn1 85022880 573954500 /nfs/dbraw/zinc/95/45/00/573954500.db2.gz LZYMFIUQCIKGMG-UHFFFAOYSA-N 0 0 191.238 0.979 10 0 ACAERN Cn1nccc1[C@@H](N)c1cncs1 87574131 573954538 /nfs/dbraw/zinc/95/45/38/573954538.db2.gz JGBPAQHUFQOXNP-MRVPVSSYSA-N 0 0 194.263 0.925 10 0 ACAERN O=c1o[nH]c2ccc(O)cc12 258462147 573954559 /nfs/dbraw/zinc/95/45/59/573954559.db2.gz HIJOSKQYJJKMMC-UHFFFAOYSA-N 0 0 151.121 0.827 10 0 ACAERN CC(C)[C@]1(C)NC(=O)NN=C1N(C)C 238208682 573954612 /nfs/dbraw/zinc/95/46/12/573954612.db2.gz PCKACORLNSSAHD-VIFPVBQESA-N 0 0 198.270 0.589 10 0 ACAERN CCn1nc(C)c(N)c1-n1ccnc1 85022876 573954677 /nfs/dbraw/zinc/95/46/77/573954677.db2.gz KCJXQZLJQPBZLP-UHFFFAOYSA-N 0 0 191.238 0.979 10 0 ACAERN CCn1nc(C)c(N)c1NC[C@H](C)O 85022430 573954714 /nfs/dbraw/zinc/95/47/14/573954714.db2.gz CZEVOARYBPLSCW-LURJTMIESA-N 0 0 198.270 0.586 10 0 ACAERN CCN(C[C@@H](C)C(N)=S)C(N)=O 42443743 573954731 /nfs/dbraw/zinc/95/47/31/573954731.db2.gz SIERUKAVLJOVDC-RXMQYKEDSA-N 0 0 189.284 0.309 10 0 ACAERN CSc1cc(N)n(CCO)n1 87584217 573954753 /nfs/dbraw/zinc/95/47/53/573954753.db2.gz OZOOVHPSJXNUJI-UHFFFAOYSA-N 0 0 173.241 0.180 10 0 ACAERN CCn1nc(C)c(N)c1-n1cncn1 85022878 573954837 /nfs/dbraw/zinc/95/48/37/573954837.db2.gz JIZXVIOLWYAXNK-UHFFFAOYSA-N 0 0 192.226 0.374 10 0 ACAERN CCC[C@H](ON)C(=O)OC 258462068 573954861 /nfs/dbraw/zinc/95/48/61/573954861.db2.gz HGIFGZCHJZYZOT-YFKPBYRVSA-N 0 0 147.174 0.218 10 0 ACAERN COC(=O)[C@H]1CCCC(=S)N1 211342353 573954877 /nfs/dbraw/zinc/95/48/77/573954877.db2.gz LATYIWUHWGSRCS-RXMQYKEDSA-N 0 0 173.237 0.629 10 0 ACAERN CCNC(=S)NOC 104084515 573954892 /nfs/dbraw/zinc/95/48/92/573954892.db2.gz HXPRJWJLOWKIOX-UHFFFAOYSA-N 0 0 134.204 0.032 10 0 ACAERN Nc1nc(CC2CC2)no1 87580079 573954893 /nfs/dbraw/zinc/95/48/93/573954893.db2.gz XDWYGCZGXQERBG-UHFFFAOYSA-N 0 0 139.158 0.604 10 0 ACAERN CCc1c(N)nc(CC2CC2)[nH]c1=O 87580473 573954901 /nfs/dbraw/zinc/95/49/01/573954901.db2.gz CFXHQEDSFMQMPZ-UHFFFAOYSA-N 0 0 193.250 0.867 10 0 ACAERN CC1(C)C(=O)[C@H](O)C1(C)C 238209023 573954929 /nfs/dbraw/zinc/95/49/29/573954929.db2.gz ZSYYXCVOIAVVGJ-YFKPBYRVSA-N 0 0 142.198 0.982 10 0 ACAERN COC(=O)C[C@@H](CO)C1CCC1 257912725 573954941 /nfs/dbraw/zinc/95/49/41/573954941.db2.gz QLNNUSWESQKMOP-QMMMGPOBSA-N 0 0 172.224 0.958 10 0 ACAERN CONCc1ncnn1C(C)(C)C 308471843 573954987 /nfs/dbraw/zinc/95/49/87/573954987.db2.gz KSKCACCHXUEKEO-UHFFFAOYSA-N 0 0 184.243 0.684 10 0 ACAERN [NH3+][C@H](C[C@H](F)C1CC1)C(=O)[O-] 257911811 573954995 /nfs/dbraw/zinc/95/49/95/573954995.db2.gz APIRHZDKVNEPNY-NTSWFWBYSA-N 0 0 161.176 0.537 10 0 ACAERN CCn1nc(C)c(N)c1N[C@@H](C)CO 85022431 573955000 /nfs/dbraw/zinc/95/50/00/573955000.db2.gz TWTKLMHLSJBTBV-LURJTMIESA-N 0 0 198.270 0.586 10 0 ACAERN CCNC(=O)N(C)[C@H](C)C(N)=S 45146790 573955025 /nfs/dbraw/zinc/95/50/25/573955025.db2.gz BGQNXBQJDSAFLC-RXMQYKEDSA-N 0 0 189.284 0.322 10 0 ACAERN CC(C)[C@]1(O)CC=C(CO)[C@@H](O)C1 238210800 573955058 /nfs/dbraw/zinc/95/50/58/573955058.db2.gz GNBOXCBYXQBJQZ-UWVGGRQHSA-N 0 0 186.251 0.447 10 0 ACAERN CCc1c[nH]c(CC(=O)OC)n1 259026366 573955070 /nfs/dbraw/zinc/95/50/70/573955070.db2.gz FYWPWEXKABVHAN-UHFFFAOYSA-N 0 0 168.196 0.688 10 0 ACAERN NC(=O)[C@@]1(O)CCC[C@H](C2CC2)C1 81648654 573955118 /nfs/dbraw/zinc/95/51/18/573955118.db2.gz UWLAMLNHRRJNOR-WCBMZHEXSA-N 0 0 183.251 0.803 10 0 ACAERN Cc1nc(N)nc(-c2cncs2)n1 87575469 573955156 /nfs/dbraw/zinc/95/51/56/573955156.db2.gz WSLNOKUYSWYEBB-UHFFFAOYSA-N 0 0 193.235 0.886 10 0 ACAERN CCOC(=O)Cn1ccnc(C)c1=O 308471687 573955203 /nfs/dbraw/zinc/95/52/03/573955203.db2.gz IYYAXOWELKTPIO-UHFFFAOYSA-N 0 0 196.206 0.115 10 0 ACAERN C[C@H](CO)CN1C(=O)C[C@H](C)N1C 257911458 573955227 /nfs/dbraw/zinc/95/52/27/573955227.db2.gz QIHSBBIXJDRUQM-YUMQZZPRSA-N 0 0 186.255 0.082 10 0 ACAERN CCN(C[C@@H](C)C(N)=S)C(C)=O 42442478 573955237 /nfs/dbraw/zinc/95/52/37/573955237.db2.gz AMJHFBKPKJQCFM-ZCFIWIBFSA-N 0 0 188.296 0.777 10 0 ACAERN CC(C)[C@]1(O)CC=C(CO)[C@H](O)C1 238210815 573955254 /nfs/dbraw/zinc/95/52/54/573955254.db2.gz GNBOXCBYXQBJQZ-ZJUUUORDSA-N 0 0 186.251 0.447 10 0 ACAERN NCC(=O)c1cc(F)ccc1C=O 257911561 573955263 /nfs/dbraw/zinc/95/52/63/573955263.db2.gz ASWWUSQHRNGBGR-UHFFFAOYSA-N 0 0 181.166 0.780 10 0 ACAERN Cn1[n-]c2c(c1=O)C[N@H+](C)CC2 258462073 573955291 /nfs/dbraw/zinc/95/52/91/573955291.db2.gz HGLOXLNYGQIWQV-UHFFFAOYSA-N 0 0 167.212 0.114 10 0 ACAERN CCC[N@H+](CCO)[C@H](CC)C(=O)[O-] 42453015 573957158 /nfs/dbraw/zinc/95/71/58/573957158.db2.gz NLWDGIFVSRRBEV-MRVPVSSYSA-N 0 0 189.255 0.554 10 0 ACAERN O=C([O-])[C@@H](C1CCC1)[NH+]1CCNCC1 87585409 573957166 /nfs/dbraw/zinc/95/71/66/573957166.db2.gz WMDUSVBCMFGYQY-SECBINFHSA-N 0 0 198.266 0.145 10 0 ACAERN [NH3+]C[C@@H](C(=O)[O-])n1cccc1 258463893 573957181 /nfs/dbraw/zinc/95/71/81/573957181.db2.gz HMQNRUUQKULJNJ-LURJTMIESA-N 0 0 154.169 0.073 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1C1CCC1 87586211 573957188 /nfs/dbraw/zinc/95/71/88/573957188.db2.gz QOPQRVBZRQTVNE-YUMQZZPRSA-N 0 0 169.224 0.707 10 0 ACAERN NC1=N[C@H](C2CCC2)CO1 87586385 573957196 /nfs/dbraw/zinc/95/71/96/573957196.db2.gz ZFVKTPSHFZBHKK-LURJTMIESA-N 0 0 140.186 0.500 10 0 ACAERN C/C=C\C(=O)N[C@@H]1C=C[C@@H](CO)C1 686251502 573957218 /nfs/dbraw/zinc/95/72/18/573957218.db2.gz LRRPFQDPUCJWCP-BNEREYBLSA-N 0 0 181.235 0.616 10 0 ACAERN Cc1cccc([C@@H](CO)ON)c1 258463899 573957260 /nfs/dbraw/zinc/95/72/60/573957260.db2.gz HMWHXGOYRYVOLG-SECBINFHSA-N 0 0 167.208 0.919 10 0 ACAERN O=C([O-])[C@H](C1CCC1)[NH+]1CCNCC1 87585408 573957263 /nfs/dbraw/zinc/95/72/63/573957263.db2.gz WMDUSVBCMFGYQY-VIFPVBQESA-N 0 0 198.266 0.145 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1C1CCC1 87586213 573957308 /nfs/dbraw/zinc/95/73/08/573957308.db2.gz QOPQRVBZRQTVNE-JGVFFNPUSA-N 0 0 169.224 0.707 10 0 ACAERN O=C([O-])[C@H]1CS[C@@H](C2CCC2)[NH2+]1 87585523 573957361 /nfs/dbraw/zinc/95/73/61/573957361.db2.gz SUUDFMRHAWRFBR-RQJHMYQMSA-N 0 0 187.264 0.902 10 0 ACAERN CCC(=O)N(CC)CCC(N)=S 42451774 573957363 /nfs/dbraw/zinc/95/73/63/573957363.db2.gz PXGJELSUFWWNQJ-UHFFFAOYSA-N 0 0 188.296 0.921 10 0 ACAERN CCC[N@H+](CCO)[C@@H](C)CC(=O)[O-] 42452999 573957400 /nfs/dbraw/zinc/95/74/00/573957400.db2.gz ARUWCIDXNKYDEV-QMMMGPOBSA-N 0 0 189.255 0.554 10 0 ACAERN OC[C@]1(C[C@H]2CCCO2)CCOC1 85042013 573957405 /nfs/dbraw/zinc/95/74/05/573957405.db2.gz PLRGLGIYCBRQOR-NXEZZACHSA-N 0 0 186.251 0.955 10 0 ACAERN CN(C)c1cccc(C(N)=S)n1 81614480 573957407 /nfs/dbraw/zinc/95/74/07/573957407.db2.gz KKCFRRMGVCAXNB-UHFFFAOYSA-N 0 0 181.264 0.782 10 0 ACAERN Cc1occc1C1=N[C@H](C)C(=O)N1 235676030 573957415 /nfs/dbraw/zinc/95/74/15/573957415.db2.gz CROGKNPGGXTLEO-RXMQYKEDSA-N 0 0 178.191 0.853 10 0 ACAERN CN1C(=O)N=C(N)[C@@H]1C1CCC1 87586812 573957450 /nfs/dbraw/zinc/95/74/50/573957450.db2.gz HQNZOUOKLHVEEP-LURJTMIESA-N 0 0 167.212 0.787 10 0 ACAERN C[C@H]1N=C(c2ccc(F)cn2)NC1=O 235675577 573957459 /nfs/dbraw/zinc/95/74/59/573957459.db2.gz XVJYDKJIWGNCBP-RXMQYKEDSA-N 0 0 193.181 0.486 10 0 ACAERN O=C1CC(C2CCC2)CC(=O)N1 87586197 573957476 /nfs/dbraw/zinc/95/74/76/573957476.db2.gz VUURFTUKLMZFPU-UHFFFAOYSA-N 0 0 167.208 0.839 10 0 ACAERN CC1=C(CO)CC[C@H]1CO 238209923 573957497 /nfs/dbraw/zinc/95/74/97/573957497.db2.gz IBTYHXAPJVPFGL-ZETCQYMHSA-N 0 0 142.198 0.698 10 0 ACAERN C[NH+](C)[C@H](C(=O)[O-])C1CCC1 87585752 573957503 /nfs/dbraw/zinc/95/75/03/573957503.db2.gz GJUOQKBHTVQQHR-ZETCQYMHSA-N 0 0 157.213 0.801 10 0 ACAERN Cc1nc2cc([C@H]([NH3+])O)ccc2[nH]1 259249973 573957524 /nfs/dbraw/zinc/95/75/24/573957524.db2.gz GJHYUCWKBPKHDQ-SECBINFHSA-N 0 0 177.207 0.821 10 0 ACAERN CCOC(=O)N(C)[C@H](C)C(N)=S 45146770 573957554 /nfs/dbraw/zinc/95/75/54/573957554.db2.gz MKBYIHHFSGXNCP-RXMQYKEDSA-N 0 0 190.268 0.749 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])C1CCC1 87585335 573957567 /nfs/dbraw/zinc/95/75/67/573957567.db2.gz OFDXRPWXXXBGEZ-SSDOTTSWSA-N 0 0 157.213 0.849 10 0 ACAERN Cc1ccncc1C1=N[C@H](C)C(=O)N1 235676110 573957591 /nfs/dbraw/zinc/95/75/91/573957591.db2.gz JMBPBFUEMOGBTI-SSDOTTSWSA-N 0 0 189.218 0.655 10 0 ACAERN CCCN1C[C@@H](CCO)OCC1=O 257912006 573957638 /nfs/dbraw/zinc/95/76/38/573957638.db2.gz IKVUYORHNNGVLQ-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN O=C([O-])[C@@H]1[NH2+]CC[C@@H]1C1CCC1 87586682 573957679 /nfs/dbraw/zinc/95/76/79/573957679.db2.gz HKUHZEFAAADQQZ-HTQZYQBOSA-N 0 0 169.224 0.849 10 0 ACAERN Cc1cccc(C2=N[C@H](C)C(=O)N2)n1 235675797 573957684 /nfs/dbraw/zinc/95/76/84/573957684.db2.gz PZPQQQSITYBLGC-SSDOTTSWSA-N 0 0 189.218 0.655 10 0 ACAERN Cc1nccc(C2=N[C@H](C)C(=O)N2)n1 235675938 573957697 /nfs/dbraw/zinc/95/76/97/573957697.db2.gz IYFYLVDBGQQYFK-RXMQYKEDSA-N 0 0 190.206 0.050 10 0 ACAERN Cc1nc2cccnn2c1C=O 257911678 573957724 /nfs/dbraw/zinc/95/77/24/573957724.db2.gz AUOOJQYAVOZNMG-UHFFFAOYSA-N 0 0 161.164 0.850 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1C1CCC1 87586214 573957740 /nfs/dbraw/zinc/95/77/40/573957740.db2.gz QOPQRVBZRQTVNE-HTQZYQBOSA-N 0 0 169.224 0.707 10 0 ACAERN C[NH+](C)[C@@H](C(=O)[O-])C1CCC1 87585753 573957764 /nfs/dbraw/zinc/95/77/64/573957764.db2.gz GJUOQKBHTVQQHR-SSDOTTSWSA-N 0 0 157.213 0.801 10 0 ACAERN Nc1c(C2CCC2)ncn1N 87586007 573957783 /nfs/dbraw/zinc/95/77/83/573957783.db2.gz OMGMKZKUFDHXBD-UHFFFAOYSA-N 0 0 152.201 0.447 10 0 ACAERN [NH3+]C[C@H](CC1CCC1)C(=O)[O-] 87585560 573957798 /nfs/dbraw/zinc/95/77/98/573957798.db2.gz PTDLMHZREOGRTB-ZETCQYMHSA-N 0 0 157.213 0.836 10 0 ACAERN C[C@@H](C1CC1)[C@H](O)c1nnnn1C 687949575 573957819 /nfs/dbraw/zinc/95/78/19/573957819.db2.gz UXHHAHWFGWTJPE-FSPLSTOPSA-N 0 0 182.227 0.290 10 0 ACAERN COC(=O)C[C@H](CO)C1CCC1 257912720 573957820 /nfs/dbraw/zinc/95/78/20/573957820.db2.gz QLNNUSWESQKMOP-MRVPVSSYSA-N 0 0 172.224 0.958 10 0 ACAERN C[N@H+]1CC=C([C@@H](F)C(=O)[O-])CC1 257912760 573957889 /nfs/dbraw/zinc/95/78/89/573957889.db2.gz QLUAAFRQGXGFCU-SSDOTTSWSA-N 0 0 173.187 0.671 10 0 ACAERN Nc1nc(N)n(C2CCCCC2)n1 87586885 573957915 /nfs/dbraw/zinc/95/79/15/573957915.db2.gz SILVUVAKMZOSDF-UHFFFAOYSA-N 0 0 181.243 0.948 10 0 ACAERN O=C([O-])[C@]1(O)CCC[N@@H+](C2CCC2)C1 258190474 573957928 /nfs/dbraw/zinc/95/79/28/573957928.db2.gz VUQZFTIZJQVNTE-JTQLQIEISA-N 0 0 199.250 0.450 10 0 ACAERN CCOC1=NC(C)=CS1(=O)=O 257911837 573957962 /nfs/dbraw/zinc/95/79/62/573957962.db2.gz PXYOPSSLZPJMPH-UHFFFAOYSA-N 0 0 175.209 0.669 10 0 ACAERN O=Cc1nnc2c(n1)CCCCC2 257920242 573959484 /nfs/dbraw/zinc/95/94/84/573959484.db2.gz RIWHZOABBFBQTI-UHFFFAOYSA-N 0 0 177.207 0.953 10 0 ACAERN C[C@@H](CO)[C@@H]1OC(=O)C[C@@H]1C 197154857 573959510 /nfs/dbraw/zinc/95/95/10/573959510.db2.gz VKYHYYVFFNAHAE-VMHSAVOQSA-N 0 0 158.197 0.566 10 0 ACAERN C[C@H]1COC(=O)C[C@@H](C)C1=O 197154879 573959516 /nfs/dbraw/zinc/95/95/16/573959516.db2.gz GLXGLRIWPOVBFZ-RITPCOANSA-N 0 0 156.181 0.775 10 0 ACAERN CN1C(=O)N=C(N)[C@H]1C1CCC1 87586811 573959543 /nfs/dbraw/zinc/95/95/43/573959543.db2.gz HQNZOUOKLHVEEP-ZCFIWIBFSA-N 0 0 167.212 0.787 10 0 ACAERN CC(C)C[N@H+](C)C[C@](C)(N)C(=O)[O-] 45263414 573959544 /nfs/dbraw/zinc/95/95/44/573959544.db2.gz LRKQRKWXKOQCJF-VIFPVBQESA-N 0 0 188.271 0.376 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CC[C@H]1C1CCC1 87586679 573958583 /nfs/dbraw/zinc/95/85/83/573958583.db2.gz HKUHZEFAAADQQZ-YUMQZZPRSA-N 0 0 169.224 0.849 10 0 ACAERN CC[N@H+](CCOC)[C@@H](C)CC(=O)[O-] 42493667 573958586 /nfs/dbraw/zinc/95/85/86/573958586.db2.gz CWRNZFNNQLRQNX-QMMMGPOBSA-N 0 0 189.255 0.818 10 0 ACAERN Nc1nc(N)n(C2CCCC2)n1 87586883 573958612 /nfs/dbraw/zinc/95/86/12/573958612.db2.gz NPLMURFOEYHUFV-UHFFFAOYSA-N 0 0 167.216 0.558 10 0 ACAERN CC1(C)[C@H]2[C@@H](O)C(=O)C[C@H]21 238211028 573958650 /nfs/dbraw/zinc/95/86/50/573958650.db2.gz APRKAWFSGGEKOR-QXRNQMCJSA-N 0 0 140.182 0.592 10 0 ACAERN COC(=O)[C@@H](ON)c1ccc(F)cc1 257912119 573958659 /nfs/dbraw/zinc/95/86/59/573958659.db2.gz WZWHXBFJUKRLMP-QMMMGPOBSA-N 0 0 199.181 0.930 10 0 ACAERN C/C=C(\CC)[C@H](N)C(=O)OC 238212209 573958663 /nfs/dbraw/zinc/95/86/63/573958663.db2.gz IOWBVIJGPLVTQG-KNIZRNDPSA-N 0 0 157.213 0.843 10 0 ACAERN CC[NH2+][C@H](C(=O)[O-])C1CCC1 87585334 573958665 /nfs/dbraw/zinc/95/86/65/573958665.db2.gz OFDXRPWXXXBGEZ-ZETCQYMHSA-N 0 0 157.213 0.849 10 0 ACAERN CCCC(=O)N(C)[C@H](C)C(N)=S 45146212 573958732 /nfs/dbraw/zinc/95/87/32/573958732.db2.gz JGOASNZCYSLYCD-ZCFIWIBFSA-N 0 0 188.296 0.920 10 0 ACAERN C[C@H]1COC(=O)C[C@H](C)C1=O 197154881 573958733 /nfs/dbraw/zinc/95/87/33/573958733.db2.gz GLXGLRIWPOVBFZ-WDSKDSINSA-N 0 0 156.181 0.775 10 0 ACAERN Nc1ncc([C@H]2CCOC2)o1 259249994 573958735 /nfs/dbraw/zinc/95/87/35/573958735.db2.gz LDCOUQSGZMYWEU-YFKPBYRVSA-N 0 0 154.169 0.761 10 0 ACAERN COCC[C@H](C)NC(N)=S 81709122 573958753 /nfs/dbraw/zinc/95/87/53/573958753.db2.gz RMJDXHXLMQBQJQ-YFKPBYRVSA-N 0 0 162.258 0.245 10 0 ACAERN Nc1nc(N)n(-c2ccccc2F)n1 87586843 573958754 /nfs/dbraw/zinc/95/87/54/573958754.db2.gz OEEZOAGENNAYPZ-UHFFFAOYSA-N 0 0 193.185 0.571 10 0 ACAERN NC1=NC(=O)N[C@H]1C1CCC1 87586804 573958819 /nfs/dbraw/zinc/95/88/19/573958819.db2.gz VTHPAMXXLDZYPC-YFKPBYRVSA-N 0 0 153.185 0.445 10 0 ACAERN CCn1nc(SC)nc1N 87586881 573958832 /nfs/dbraw/zinc/95/88/32/573958832.db2.gz QJMVWOBCLJVSIL-UHFFFAOYSA-N 0 0 158.230 0.602 10 0 ACAERN CCCN(C)C(=O)C(C)=O 238212024 573958846 /nfs/dbraw/zinc/95/88/46/573958846.db2.gz SMWWILSZARNVQI-UHFFFAOYSA-N 0 0 143.186 0.444 10 0 ACAERN CC(C)[C@H](O)CN(O)N=O 238212558 573958866 /nfs/dbraw/zinc/95/88/66/573958866.db2.gz ZAYAUVQUNCKOJK-RXMQYKEDSA-N 0 0 148.162 0.376 10 0 ACAERN O=C1C[C@H](CC2CCC2)C(=O)N1 87586327 573958872 /nfs/dbraw/zinc/95/88/72/573958872.db2.gz QPANDOHREQMHLM-ZETCQYMHSA-N 0 0 167.208 0.839 10 0 ACAERN [NH3+]C[C@H](C(=O)[O-])n1cccc1 258463895 573958895 /nfs/dbraw/zinc/95/88/95/573958895.db2.gz HMQNRUUQKULJNJ-ZCFIWIBFSA-N 0 0 154.169 0.073 10 0 ACAERN O=C([O-])CC1C[NH+](C2CCOCC2)C1 81743523 573958899 /nfs/dbraw/zinc/95/88/99/573958899.db2.gz ISJBJCIXJVZRPR-UHFFFAOYSA-N 0 0 199.250 0.572 10 0 ACAERN CN[C@H](NN)c1cc(F)ccc1OC 259250317 573958905 /nfs/dbraw/zinc/95/89/05/573958905.db2.gz NPVNQWICJKYDKR-SECBINFHSA-N 0 0 199.229 0.516 10 0 ACAERN COCCC[C@]1(C)OC[C@@H](CO)O1 258463999 573958907 /nfs/dbraw/zinc/95/89/07/573958907.db2.gz DNRWEYNUUVWSOP-RKDXNWHRSA-N 0 0 190.239 0.537 10 0 ACAERN COCC[C@@]1(CO)CCOC1 85041739 573958919 /nfs/dbraw/zinc/95/89/19/573958919.db2.gz KFYVLTZYPUSHGB-QMMMGPOBSA-N 0 0 160.213 0.422 10 0 ACAERN COCCC[C@]1(C)OC[C@H](CO)O1 258463995 573958967 /nfs/dbraw/zinc/95/89/67/573958967.db2.gz DNRWEYNUUVWSOP-DTWKUNHWSA-N 0 0 190.239 0.537 10 0 ACAERN O[C@@H]1COC[C@@H]1Cc1ccns1 687949741 573959017 /nfs/dbraw/zinc/95/90/17/573959017.db2.gz MDBAYMJZDWRPIL-POYBYMJQSA-N 0 0 185.248 0.693 10 0 ACAERN CC(C)[C@]1(O)CC[C@](C)(O)[C@@H]1O 238211191 573959037 /nfs/dbraw/zinc/95/90/37/573959037.db2.gz JKQVSYYACKGPKE-XHNCKOQMSA-N 0 0 174.240 0.279 10 0 ACAERN CCCC(=O)N(C)C[C@H](O)COC 42498896 573959054 /nfs/dbraw/zinc/95/90/54/573959054.db2.gz GJVXLERPPNQPLI-QMMMGPOBSA-N 0 0 189.255 0.252 10 0 ACAERN Cn1cc(C[C@]2(CO)CCOC2)cn1 85041726 573959064 /nfs/dbraw/zinc/95/90/64/573959064.db2.gz PZXZIXGPKOEQDU-JTQLQIEISA-N 0 0 196.250 0.362 10 0 ACAERN COc1ccc(OC)c(=O)[nH]1 258463816 573959098 /nfs/dbraw/zinc/95/90/98/573959098.db2.gz HLDYYOYGXQWYJO-UHFFFAOYSA-N 0 0 155.153 0.804 10 0 ACAERN COC(=O)/C=C/Sc1ncnn1C 127857369 573959121 /nfs/dbraw/zinc/95/91/21/573959121.db2.gz LQTHJOLCACFHSU-ONEGZZNKSA-N 0 0 199.235 0.594 10 0 ACAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1C1CCC1 87586212 573959128 /nfs/dbraw/zinc/95/91/28/573959128.db2.gz QOPQRVBZRQTVNE-SFYZADRCSA-N 0 0 169.224 0.707 10 0 ACAERN O=C([O-])CC1CN(c2cc[nH+]cc2)C1 81741622 573959170 /nfs/dbraw/zinc/95/91/70/573959170.db2.gz PXPVHCVPKKZJNE-UHFFFAOYSA-N 0 0 192.218 0.993 10 0 ACAERN O[C@H]1COC[C@H]1Cc1ccns1 687949742 573959189 /nfs/dbraw/zinc/95/91/89/573959189.db2.gz MDBAYMJZDWRPIL-SVRRBLITSA-N 0 0 185.248 0.693 10 0 ACAERN CCCCc1cc(=O)c1=O 197157211 573959197 /nfs/dbraw/zinc/95/91/97/573959197.db2.gz BIKFZZNOPIRBIC-UHFFFAOYSA-N 0 0 138.166 0.625 10 0 ACAERN C[C@H](C1CC1)[C@H](O)c1nnnn1C 687949577 573959214 /nfs/dbraw/zinc/95/92/14/573959214.db2.gz UXHHAHWFGWTJPE-VDTYLAMSSA-N 0 0 182.227 0.290 10 0 ACAERN CCC[C@@H](O)CCc1nnnn1C 687949629 573959228 /nfs/dbraw/zinc/95/92/28/573959228.db2.gz WCTPZKAPTRVTCJ-SSDOTTSWSA-N 0 0 184.243 0.304 10 0 ACAERN O=C([O-])[C@H]1[NH2+]CC[C@@H]1C1CCC1 87586680 573959284 /nfs/dbraw/zinc/95/92/84/573959284.db2.gz HKUHZEFAAADQQZ-SFYZADRCSA-N 0 0 169.224 0.849 10 0 ACAERN C[C@H](C1CC1)[C@@H](O)c1nnnn1C 687949576 573959294 /nfs/dbraw/zinc/95/92/94/573959294.db2.gz UXHHAHWFGWTJPE-IYSWYEEDSA-N 0 0 182.227 0.290 10 0 ACAERN O=C1N[C@@H](C2CCC2)CO1 87586388 573959309 /nfs/dbraw/zinc/95/93/09/573959309.db2.gz FYWUHTNUSOLBGJ-ZCFIWIBFSA-N 0 0 141.170 0.895 10 0 ACAERN CC(C)[C@]1(C(=O)[O-])COCC[NH2+]1 257920062 573959315 /nfs/dbraw/zinc/95/93/15/573959315.db2.gz RHSAVJIRUDSHEN-QMMMGPOBSA-N 0 0 173.212 0.086 10 0 ACAERN [NH3+]C[C@@H](CC1CCC1)C(=O)[O-] 87585561 573959417 /nfs/dbraw/zinc/95/94/17/573959417.db2.gz PTDLMHZREOGRTB-SSDOTTSWSA-N 0 0 157.213 0.836 10 0 ACAERN CC(C)[N@H+](C)C[C@@](C)(N)C(=O)[O-] 45229298 573959427 /nfs/dbraw/zinc/95/94/27/573959427.db2.gz FYIIEFJWPZRSCN-MRVPVSSYSA-N 0 0 174.244 0.129 10 0 ACAERN NC1=N[C@@H](C2CCC2)CO1 87586386 573959438 /nfs/dbraw/zinc/95/94/38/573959438.db2.gz ZFVKTPSHFZBHKK-ZCFIWIBFSA-N 0 0 140.186 0.500 10 0 ACAERN CC(C)[C@H](O)C1=COCCO1 238210979 573959456 /nfs/dbraw/zinc/95/94/56/573959456.db2.gz PWFSNWNIXAUPLX-QMMMGPOBSA-N 0 0 158.197 0.892 10 0 ACAERN CC[N@H+](CCOC)C[C@H](C)C(=O)[O-] 42493672 573959459 /nfs/dbraw/zinc/95/94/59/573959459.db2.gz UTFONLQQHIBDBF-QMMMGPOBSA-N 0 0 189.255 0.675 10 0 ACAERN CC[C@H](C[C@@H](C)O)N1CCOC1=O 716873393 573959466 /nfs/dbraw/zinc/95/94/66/573959466.db2.gz QUIICOGQVQZEOF-HTQZYQBOSA-N 0 0 187.239 0.988 10 0 ACAERN CNc1nc(N)n([C@H](C)C2CC2)n1 87587168 573962237 /nfs/dbraw/zinc/96/22/37/573962237.db2.gz AJSSLFXDRPOQRN-RXMQYKEDSA-N 0 0 181.243 0.873 10 0 ACAERN COC[C@H](C(=O)[O-])C1CC[NH2+]CC1 258191246 573962240 /nfs/dbraw/zinc/96/22/40/573962240.db2.gz PBINJTZJNXIHBM-QMMMGPOBSA-N 0 0 187.239 0.333 10 0 ACAERN CO[C@H](C)CC(=O)Cc1nccn1C 127900681 573962249 /nfs/dbraw/zinc/96/22/49/573962249.db2.gz BJPMHBOYQRFOKI-MRVPVSSYSA-N 0 0 196.250 0.957 10 0 ACAERN CCCNc1noc(N)n1 87587056 573962280 /nfs/dbraw/zinc/96/22/80/573962280.db2.gz IUCKBOWOCWAUHR-UHFFFAOYSA-N 0 0 142.162 0.474 10 0 ACAERN CCCCOC(=O)Cn1cnnc1 238215904 573962281 /nfs/dbraw/zinc/96/22/81/573962281.db2.gz DSLIRGYISRNVFP-UHFFFAOYSA-N 0 0 183.211 0.621 10 0 ACAERN COc1ccc(CON)c(O)c1 257913341 573962299 /nfs/dbraw/zinc/96/22/99/573962299.db2.gz BBIOFJHJDYIOTO-UHFFFAOYSA-N 0 0 169.180 0.791 10 0 ACAERN CC(C)OCc1[nH]cnc1N 257921108 573962306 /nfs/dbraw/zinc/96/23/06/573962306.db2.gz NOMOZKXJAFDGKB-UHFFFAOYSA-N 0 0 155.201 0.917 10 0 ACAERN Cc1ccoc1-c1nnc(N)n1N 87587989 573962325 /nfs/dbraw/zinc/96/23/25/573962325.db2.gz LQFDREWQVANMPR-UHFFFAOYSA-N 0 0 179.183 0.143 10 0 ACAERN Nc1nc(N2CCCC2)no1 87587843 573962374 /nfs/dbraw/zinc/96/23/74/573962374.db2.gz XGFRKFRLGHSDDR-UHFFFAOYSA-N 0 0 154.173 0.252 10 0 ACAERN O=C([O-])c1cnoc1[C@H]1CCC[NH2+]1 257920947 573962387 /nfs/dbraw/zinc/96/23/87/573962387.db2.gz RLSSTCWESHTOKM-ZCFIWIBFSA-N 0 0 182.179 0.797 10 0 ACAERN CNc1ncnnc1-c1cccnc1 259028552 573962401 /nfs/dbraw/zinc/96/24/01/573962401.db2.gz BBRVYMLJSQIQOI-UHFFFAOYSA-N 0 0 187.206 0.975 10 0 ACAERN OCc1nc(-c2ccccc2O)no1 257920539 573962403 /nfs/dbraw/zinc/96/24/03/573962403.db2.gz GEHXHFNOEITFKR-UHFFFAOYSA-N 0 0 192.174 0.935 10 0 ACAERN CC(C)[NH2+][C@](C)(CN(C)C)C(=O)[O-] 45232296 573962469 /nfs/dbraw/zinc/96/24/69/573962469.db2.gz BUBQEWDGYYQRSO-SECBINFHSA-N 0 0 188.271 0.389 10 0 ACAERN [NH3+][C@H]1CC(F)(F)CC[C@@H]1C(=O)[O-] 257920821 573962512 /nfs/dbraw/zinc/96/25/12/573962512.db2.gz RJSKEJGXEWLVSB-WHFBIAKZSA-N 0 0 179.166 0.834 10 0 ACAERN Cn1nc(NC(C)(C)C)nc1N 87587002 573962524 /nfs/dbraw/zinc/96/25/24/573962524.db2.gz VIAKGVHCVDMAPC-UHFFFAOYSA-N 0 0 169.232 0.608 10 0 ACAERN Nc1nnsc1C(=O)NC1CC1 257921193 573962544 /nfs/dbraw/zinc/96/25/44/573962544.db2.gz NQDBKYBDKSVHDS-UHFFFAOYSA-N 0 0 184.224 0.013 10 0 ACAERN C[C@H](F)C1(C(=O)[O-])C[NH2+]C1 257913270 573962578 /nfs/dbraw/zinc/96/25/78/573962578.db2.gz ATGBHNRGOHZAKO-BYPYZUCNSA-N 0 0 147.149 0.019 10 0 ACAERN CC(C)OCCOC(=O)[C@@H](C)N 42462869 573962610 /nfs/dbraw/zinc/96/26/10/573962610.db2.gz LZSIETCSKAHWMU-SSDOTTSWSA-N 0 0 175.228 0.302 10 0 ACAERN COC[C@@H](C(=O)[O-])C1CC[NH2+]CC1 258191242 573962611 /nfs/dbraw/zinc/96/26/11/573962611.db2.gz PBINJTZJNXIHBM-MRVPVSSYSA-N 0 0 187.239 0.333 10 0 ACAERN CCC[N@H+](C)C[C@@](C)(N)C(=O)[O-] 45264265 573962647 /nfs/dbraw/zinc/96/26/47/573962647.db2.gz MPKOTNDSPGFOCT-MRVPVSSYSA-N 0 0 174.244 0.130 10 0 ACAERN [NH3+][C@H](CC(F)(F)C1CC1)C(=O)[O-] 257920254 573962651 /nfs/dbraw/zinc/96/26/51/573962651.db2.gz RJDZFDOYUXTTPO-RXMQYKEDSA-N 0 0 179.166 0.834 10 0 ACAERN O=C([O-])CC1C[NH+](CC2CC2)C1 81743490 573962661 /nfs/dbraw/zinc/96/26/61/573962661.db2.gz CTDDKLAVOHNFLR-UHFFFAOYSA-N 0 0 169.224 0.803 10 0 ACAERN CCCC(=O)N(C)C[C@@H](O)COC 42498898 573962665 /nfs/dbraw/zinc/96/26/65/573962665.db2.gz GJVXLERPPNQPLI-MRVPVSSYSA-N 0 0 189.255 0.252 10 0 ACAERN Nc1nnc(CC2CCCC2)n1N 87587941 573962686 /nfs/dbraw/zinc/96/26/86/573962686.db2.gz BZVGESZXYJGSTI-UHFFFAOYSA-N 0 0 181.243 0.307 10 0 ACAERN Cc1cc(-c2nnc(N)n2N)c(C)o1 87588144 573962699 /nfs/dbraw/zinc/96/26/99/573962699.db2.gz QEOVXDHMGRVXMN-UHFFFAOYSA-N 0 0 193.210 0.451 10 0 ACAERN CCN1CC[NH+]([C@H]2C[C@@H]2C(=O)[O-])CC1 259251251 573962738 /nfs/dbraw/zinc/96/27/38/573962738.db2.gz PBKSDNKZCLODEF-IUCAKERBSA-N 0 0 198.266 0.097 10 0 ACAERN CCC[C@H]1C[C@H](C(=O)OC)N1 257913068 573962755 /nfs/dbraw/zinc/96/27/55/573962755.db2.gz ARVJPKKPCUCINY-NKWVEPMBSA-N 0 0 157.213 0.690 10 0 ACAERN C[NH2+][C@](C)(CN(C)C(C)C)C(=O)[O-] 45229418 573962757 /nfs/dbraw/zinc/96/27/57/573962757.db2.gz ZLZRTRSMJOOANR-SECBINFHSA-N 0 0 188.271 0.389 10 0 ACAERN C[C@@H]1COC(=O)C[C@@H](C)C1=O 197154898 573962784 /nfs/dbraw/zinc/96/27/84/573962784.db2.gz GLXGLRIWPOVBFZ-PHDIDXHHSA-N 0 0 156.181 0.775 10 0 ACAERN CC(C)[C@@]1(C(=O)[O-])COCC[NH2+]1 257920058 573962786 /nfs/dbraw/zinc/96/27/86/573962786.db2.gz RHSAVJIRUDSHEN-MRVPVSSYSA-N 0 0 173.212 0.086 10 0 ACAERN NO[C@H](CCO)C1CCCC1 257913531 573962801 /nfs/dbraw/zinc/96/28/01/573962801.db2.gz AVFYUMXRYQSSKL-MRVPVSSYSA-N 0 0 159.229 0.818 10 0 ACAERN CC[C@H](C)N1CCO[C@@H](CO)C1=O 259251296 573962830 /nfs/dbraw/zinc/96/28/30/573962830.db2.gz IQRABHVDMQJXHZ-YUMQZZPRSA-N 0 0 187.239 0.005 10 0 ACAERN CC(C)CNc1nc(N)n(C)n1 87587001 573962844 /nfs/dbraw/zinc/96/28/44/573962844.db2.gz OKKCCTAZZCUREW-UHFFFAOYSA-N 0 0 169.232 0.465 10 0 ACAERN CC1(C)CCNC(=O)c2c[nH]nc21 238216341 573962875 /nfs/dbraw/zinc/96/28/75/573962875.db2.gz WCHKDTJXIVTEKI-UHFFFAOYSA-N 0 0 179.223 0.821 10 0 ACAERN C[C@]1(O)CCC[C@@H]1[C@H](O)/C=C\CO 216452688 573962887 /nfs/dbraw/zinc/96/28/87/573962887.db2.gz GWWWSZXNGRDTAU-CRCMTOATSA-N 0 0 186.251 0.447 10 0 ACAERN CC(C)Nc1noc(N)n1 87587058 573962903 /nfs/dbraw/zinc/96/29/03/573962903.db2.gz SENAJXMZMYSXAT-UHFFFAOYSA-N 0 0 142.162 0.472 10 0 ACAERN O=C([O-])CC1C[NH+]([C@@H]2CCC[C@@H]2O)C1 81744043 573962931 /nfs/dbraw/zinc/96/29/31/573962931.db2.gz MLHSSKPALYRHOF-BDAKNGLRSA-N 0 0 199.250 0.306 10 0 ACAERN Nc1nnc([C@H]2CCCS2)n1N 87588211 573963015 /nfs/dbraw/zinc/96/30/15/573963015.db2.gz IMEUKRSXIMJZHC-SCSAIBSYSA-N 0 0 185.256 0.142 10 0 ACAERN CCC[C@H](C)c1nnc(N)n1N 87588137 573963018 /nfs/dbraw/zinc/96/30/18/573963018.db2.gz COSQSXLTVVRSSY-YFKPBYRVSA-N 0 0 169.232 0.478 10 0 ACAERN CNc1nc(N)n(C(C)C)n1 87587090 573963043 /nfs/dbraw/zinc/96/30/43/573963043.db2.gz DJUBFQXRXCIQLG-UHFFFAOYSA-N 0 0 155.205 0.483 10 0 ACAERN NOCCc1c(O)ccc2c1COC2 258189570 573963085 /nfs/dbraw/zinc/96/30/85/573963085.db2.gz XFZRCVKHDUIXLM-UHFFFAOYSA-N 0 0 195.218 0.855 10 0 ACAERN O=C([S-])CC1=CC[NH2+]CC1 257913320 573963092 /nfs/dbraw/zinc/96/30/92/573963092.db2.gz JEIMUXFFQMUVJK-UHFFFAOYSA-N 0 0 157.238 0.753 10 0 ACAERN C[C@@H](Cc1nnc(N)n1N)C(C)(C)C 87588082 573963096 /nfs/dbraw/zinc/96/30/96/573963096.db2.gz XROBBHFOGUXTEQ-LURJTMIESA-N 0 0 197.286 0.799 10 0 ACAERN Nc1nc(N)n(-c2cccc(F)c2)n1 87586898 573963101 /nfs/dbraw/zinc/96/31/01/573963101.db2.gz LYQMRFHNLNZRNW-UHFFFAOYSA-N 0 0 193.185 0.571 10 0 ACAERN CCC[N@H+](CC)C[C@](C)(N)C(=O)[O-] 45267389 573963137 /nfs/dbraw/zinc/96/31/37/573963137.db2.gz OEICDBOUXLXMFJ-VIFPVBQESA-N 0 0 188.271 0.520 10 0 ACAERN NOCc1cccc(F)c1O 257913238 573963171 /nfs/dbraw/zinc/96/31/71/573963171.db2.gz BAWYMWHAGGDJDX-UHFFFAOYSA-N 0 0 157.144 0.922 10 0 ACAERN Nc1nnc(-c2ccccc2F)n1N 87588069 573963190 /nfs/dbraw/zinc/96/31/90/573963190.db2.gz BRDIJIVAAVMKQN-UHFFFAOYSA-N 0 0 193.185 0.380 10 0 ACAERN CC(C)N(CCC(N)=S)C(N)=O 42528906 573963198 /nfs/dbraw/zinc/96/31/98/573963198.db2.gz ZUMVYEUIAJNAFV-UHFFFAOYSA-N 0 0 189.284 0.452 10 0 ACAERN O[C@@H](c1cn[nH]n1)c1ccco1 87599157 573967298 /nfs/dbraw/zinc/96/72/98/573967298.db2.gz YSIJGPGANQWWLE-ZETCQYMHSA-N 0 0 165.152 0.479 10 0 ACAERN O=C(Cc1ccncc1)c1cn[nH]n1 87598420 573967321 /nfs/dbraw/zinc/96/73/21/573967321.db2.gz WXGQOPOJZPRLRW-UHFFFAOYSA-N 0 0 188.190 0.625 10 0 ACAERN CCCCN1C=CO[C@H](O)C1=O 238219499 573967339 /nfs/dbraw/zinc/96/73/39/573967339.db2.gz LSNOWBGFNSZBHX-QMMMGPOBSA-N 0 0 171.196 0.435 10 0 ACAERN OCc1nc(-c2cscn2)n[nH]1 87596563 573967356 /nfs/dbraw/zinc/96/73/56/573967356.db2.gz DNLURHSQPIRFET-UHFFFAOYSA-N 0 0 182.208 0.421 10 0 ACAERN CCCCN1CC(=O)[C@@H](C)C1=O 238219575 573967365 /nfs/dbraw/zinc/96/73/65/573967365.db2.gz YMLRTFIMDUCTBK-SSDOTTSWSA-N 0 0 169.224 0.834 10 0 ACAERN Cc1ccncc1[C@H](O)c1cn[nH]n1 87599274 573967427 /nfs/dbraw/zinc/96/74/27/573967427.db2.gz WQYSGPWESOTSMW-VIFPVBQESA-N 0 0 190.206 0.590 10 0 ACAERN CC1(C)CC[C@@H]2C[C@H](CO)ON21 238218400 573967444 /nfs/dbraw/zinc/96/74/44/573967444.db2.gz YPCFKKKLLHIDIH-HTQZYQBOSA-N 0 0 171.240 0.926 10 0 ACAERN CC(C)[C@H](O)[C@H](O)C(C)(C)O 238218873 573967453 /nfs/dbraw/zinc/96/74/53/573967453.db2.gz TVYCATGIYJONPX-BQBZGAKWSA-N 0 0 162.229 0.135 10 0 ACAERN CN(C)[C@H](O)c1cc[nH]c1 259588207 573967500 /nfs/dbraw/zinc/96/75/00/573967500.db2.gz QBTUJJXBGNSZJY-SSDOTTSWSA-N 0 0 140.186 0.567 10 0 ACAERN CC[C@@H](O)c1cn[nH]n1 87598978 573967535 /nfs/dbraw/zinc/96/75/35/573967535.db2.gz RUBSXXRWGDIHLV-RXMQYKEDSA-N 0 0 127.147 0.248 10 0 ACAERN O[C@H](CC1CC1)c1cn[nH]n1 87599044 573967542 /nfs/dbraw/zinc/96/75/42/573967542.db2.gz NEALNGZADRXTJL-SSDOTTSWSA-N 0 0 153.185 0.638 10 0 ACAERN CC(C)[C@@H](O)c1cn[nH]n1 87598855 573967550 /nfs/dbraw/zinc/96/75/50/573967550.db2.gz ZTFNGELZHCHNKP-ZCFIWIBFSA-N 0 0 141.174 0.494 10 0 ACAERN COC[C@H](C)N(C)CC(C)=O 42518879 573967556 /nfs/dbraw/zinc/96/75/56/573967556.db2.gz VKNZNWYBOYYWJP-ZETCQYMHSA-N 0 0 159.229 0.542 10 0 ACAERN O[C@@H](c1ccoc1)c1cn[nH]n1 87599240 573967569 /nfs/dbraw/zinc/96/75/69/573967569.db2.gz MTYKUDSOAQGBEE-ZETCQYMHSA-N 0 0 165.152 0.479 10 0 ACAERN COC[C@@H](C)[N@H+](C)CCCC(=O)[O-] 42518645 573967572 /nfs/dbraw/zinc/96/75/72/573967572.db2.gz GXZDITNYNNWZTO-MRVPVSSYSA-N 0 0 189.255 0.818 10 0 ACAERN O[C@@H](c1cn[nH]n1)C1CC1 87598898 573967593 /nfs/dbraw/zinc/96/75/93/573967593.db2.gz HRFUTIJAUHHUIB-ZCFIWIBFSA-N 0 0 139.158 0.248 10 0 ACAERN CCn1ccnc1C(=O)c1cn[nH]n1 87598701 573967601 /nfs/dbraw/zinc/96/76/01/573967601.db2.gz OXRFSUSWBGOPLI-UHFFFAOYSA-N 0 0 191.194 0.252 10 0 ACAERN CCC(=O)OCSCCO 238218685 573967613 /nfs/dbraw/zinc/96/76/13/573967613.db2.gz HXNBODTYGSMPEY-UHFFFAOYSA-N 0 0 164.226 0.623 10 0 ACAERN CC1(C)CC[C@@H]2C[C@H](C(N)=O)ON21 238218380 573967621 /nfs/dbraw/zinc/96/76/21/573967621.db2.gz PGIUVFMLSMLMKS-RNFRBKRXSA-N 0 0 184.239 0.419 10 0 ACAERN O=C([O-])[C@H]1NCC[NH2+][C@H]1C1CCCC1 259253041 573967624 /nfs/dbraw/zinc/96/76/24/573967624.db2.gz PWYZARSDUCAZIG-IUCAKERBSA-N 0 0 198.266 0.191 10 0 ACAERN CC(C)[C@H](O)[C@H]1O[C@@H]1C 238219659 573967643 /nfs/dbraw/zinc/96/76/43/573967643.db2.gz VSOLSZMKRAEPJX-VQVTYTSYSA-N 0 0 130.187 0.791 10 0 ACAERN O=Cc1csc(-c2cn[nH]n2)n1 87598239 573967653 /nfs/dbraw/zinc/96/76/53/573967653.db2.gz RPFKAAHRVUNDHI-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN O[C@H](c1cn[nH]n1)c1cccs1 87599022 573967712 /nfs/dbraw/zinc/96/77/12/573967712.db2.gz HQHGCPJTFWRJIX-SSDOTTSWSA-N 0 0 181.220 0.948 10 0 ACAERN CC1=C[C@@H]([C@@H](O)C(C)C)OC1=O 238219597 573967729 /nfs/dbraw/zinc/96/77/29/573967729.db2.gz MBPMJCYXIRYXDN-YUMQZZPRSA-N 0 0 170.208 0.875 10 0 ACAERN Cn1cc([C@H](N)c2cscn2)cn1 87589478 573967746 /nfs/dbraw/zinc/96/77/46/573967746.db2.gz VIWCUKCXRCREDZ-QMMMGPOBSA-N 0 0 194.263 0.925 10 0 ACAERN O=C1N=NC(c2cscn2)N1 87596529 573967786 /nfs/dbraw/zinc/96/77/86/573967786.db2.gz UGJAXQSQNPLMET-UHFFFAOYSA-N 0 0 168.181 0.634 10 0 ACAERN O=C(CC1CCOCC1)c1cn[nH]n1 87598636 573967789 /nfs/dbraw/zinc/96/77/89/573967789.db2.gz XLFLIXWUVJRGNS-UHFFFAOYSA-N 0 0 195.222 0.804 10 0 ACAERN CC[C@H](C(=O)[O-])[N@H+](C)[C@@H](C)COC 42518663 573967821 /nfs/dbraw/zinc/96/78/21/573967821.db2.gz OTUWVAPDZAHTCS-JGVFFNPUSA-N 0 0 189.255 0.816 10 0 ACAERN O[C@@H](c1ccsc1)c1cn[nH]n1 87599088 573967844 /nfs/dbraw/zinc/96/78/44/573967844.db2.gz KJPZWVSCEUJDKB-ZETCQYMHSA-N 0 0 181.220 0.948 10 0 ACAERN CC1(C)CC[C@@H]2C[C@@H](CO)ON21 238218359 573967847 /nfs/dbraw/zinc/96/78/47/573967847.db2.gz YPCFKKKLLHIDIH-SFYZADRCSA-N 0 0 171.240 0.926 10 0 ACAERN CCCN1C(=S)NCC[C@@H]1O 238219942 573967857 /nfs/dbraw/zinc/96/78/57/573967857.db2.gz PUGPWRSDNWGBCI-LURJTMIESA-N 0 0 174.269 0.295 10 0 ACAERN Cn1cc([C@H](O)c2cscn2)cn1 87589442 573967858 /nfs/dbraw/zinc/96/78/58/573967858.db2.gz JLJVDEZPZLDHPG-QMMMGPOBSA-N 0 0 195.247 0.958 10 0 ACAERN CN(C)c1ccc(NC2COC2)cn1 87596857 573967865 /nfs/dbraw/zinc/96/78/65/573967865.db2.gz LYLJGMKHYQCRSC-UHFFFAOYSA-N 0 0 193.250 0.958 10 0 ACAERN CC(C)[N@H+](CCCO)[C@@H](C)C(=O)[O-] 42510318 573967866 /nfs/dbraw/zinc/96/78/66/573967866.db2.gz XTSKCACMGMYJTJ-QMMMGPOBSA-N 0 0 189.255 0.552 10 0 ACAERN CCC(=O)c1cn[nH]n1 87598655 573967942 /nfs/dbraw/zinc/96/79/42/573967942.db2.gz MVQMLVAJRDIAOQ-UHFFFAOYSA-N 0 0 125.131 0.397 10 0 ACAERN O=c1ccnc(-c2cscn2)[nH]1 87588816 573967985 /nfs/dbraw/zinc/96/79/85/573967985.db2.gz JODWSIKHWDXKMN-UHFFFAOYSA-N 0 0 179.204 0.893 10 0 ACAERN Cn1cc([C@@H](O)c2cscn2)cn1 87589443 573968002 /nfs/dbraw/zinc/96/80/02/573968002.db2.gz JLJVDEZPZLDHPG-MRVPVSSYSA-N 0 0 195.247 0.958 10 0 ACAERN CC(C)[C@H](O)[C@H]1COC(=O)N1 238219425 573968062 /nfs/dbraw/zinc/96/80/62/573968062.db2.gz NPIOSYJMLBOUHS-RITPCOANSA-N 0 0 159.185 0.112 10 0 ACAERN Nc1cc(=O)[nH]c(-c2cscn2)n1 87588798 573968100 /nfs/dbraw/zinc/96/81/00/573968100.db2.gz ZBKKOMMCTYIDRV-UHFFFAOYSA-N 0 0 194.219 0.476 10 0 ACAERN Nc1ncnc(-c2cscn2)n1 87596516 573968104 /nfs/dbraw/zinc/96/81/04/573968104.db2.gz RUTQDMMRZJZLRE-UHFFFAOYSA-N 0 0 179.208 0.577 10 0 ACAERN CC[C@@H](N)c1nc(-c2cn[nH]n2)no1 87598175 573969217 /nfs/dbraw/zinc/96/92/17/573969217.db2.gz IYRUQUQZXCQWBN-SCSAIBSYSA-N 0 0 194.198 0.265 10 0 ACAERN CC1=CCC(=O)N1CCO 238227513 573970122 /nfs/dbraw/zinc/97/01/22/573970122.db2.gz NJWNWCWUWTVQJO-UHFFFAOYSA-N 0 0 141.170 0.115 10 0 ACAERN CCN1CCCC2=C1NCCNC2=O 238228159 573969431 /nfs/dbraw/zinc/96/94/31/573969431.db2.gz QQUHYNGGJMARGY-UHFFFAOYSA-N 0 0 195.266 0.033 10 0 ACAERN OCc1cccc(NC2COC2)c1 87596926 573969444 /nfs/dbraw/zinc/96/94/44/573969444.db2.gz BGVYNBLKLWZGKB-UHFFFAOYSA-N 0 0 179.219 0.990 10 0 ACAERN O[C@@H](Cc1nccs1)c1cn[nH]n1 87598969 573969471 /nfs/dbraw/zinc/96/94/71/573969471.db2.gz OOIBZDHXTLRMIY-LURJTMIESA-N 0 0 196.235 0.537 10 0 ACAERN N=C(c1cscn1)N1CCOCC1 87596316 573969518 /nfs/dbraw/zinc/96/95/18/573969518.db2.gz HWBYMMZGESMDMU-UHFFFAOYSA-N 0 0 197.263 0.801 10 0 ACAERN CC1(C)COC2(OCCO2)C1=O 238228805 573969520 /nfs/dbraw/zinc/96/95/20/573969520.db2.gz IEPGIYMXLRCJTF-UHFFFAOYSA-N 0 0 172.180 0.313 10 0 ACAERN O=C(c1cccnc1)c1cn[nH]n1 87598652 573969530 /nfs/dbraw/zinc/96/95/30/573969530.db2.gz HTQGWTJJELQDFL-UHFFFAOYSA-N 0 0 174.163 0.431 10 0 ACAERN CC1(C(F)(F)F)NCCN1 238228450 573969550 /nfs/dbraw/zinc/96/95/50/573969550.db2.gz AIKKQMJTZIKJCK-UHFFFAOYSA-N 0 0 154.135 0.458 10 0 ACAERN CC(C)C[C@@H](O)c1cn[nH]n1 87598871 573969579 /nfs/dbraw/zinc/96/95/79/573969579.db2.gz SMZQSLMGCGIASK-SSDOTTSWSA-N 0 0 155.201 0.884 10 0 ACAERN CC[C@H](N)c1nc(-c2cn[nH]n2)no1 87598173 573969604 /nfs/dbraw/zinc/96/96/04/573969604.db2.gz IYRUQUQZXCQWBN-BYPYZUCNSA-N 0 0 194.198 0.265 10 0 ACAERN CC1(C(=O)[O-])C=CC(C[NH3+])C=C1 238228621 573969635 /nfs/dbraw/zinc/96/96/35/573969635.db2.gz ZXBYNXOBLQKWPK-UHFFFAOYSA-N 0 0 167.208 0.778 10 0 ACAERN CC(C)[C@H](O)c1cn[nH]n1 87598853 573969667 /nfs/dbraw/zinc/96/96/67/573969667.db2.gz ZTFNGELZHCHNKP-LURJTMIESA-N 0 0 141.174 0.494 10 0 ACAERN NC(=O)C1(Nc2ccccc2)COC1 87597527 573969704 /nfs/dbraw/zinc/96/97/04/573969704.db2.gz KFHGNYKVBNLVFX-UHFFFAOYSA-N 0 0 192.218 0.353 10 0 ACAERN O[C@@H](c1cn[nH]n1)c1cccs1 87599023 573969712 /nfs/dbraw/zinc/96/97/12/573969712.db2.gz HQHGCPJTFWRJIX-ZETCQYMHSA-N 0 0 181.220 0.948 10 0 ACAERN O=C([O-])[C@@H]1NCC[NH2+][C@@H]1C1CCCC1 259253043 573969742 /nfs/dbraw/zinc/96/97/42/573969742.db2.gz PWYZARSDUCAZIG-RKDXNWHRSA-N 0 0 198.266 0.191 10 0 ACAERN [NH3+][C@H](CO)c1ccc(F)c2c1OCO2 258193084 573969793 /nfs/dbraw/zinc/96/97/93/573969793.db2.gz 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151.125 0.321 10 0 ACAERN O=C1CNCC(=O)N1CC1CCCC1 85086706 573972522 /nfs/dbraw/zinc/97/25/22/573972522.db2.gz SYNUQRXVPFPZGU-UHFFFAOYSA-N 0 0 196.250 0.135 10 0 ACAERN CC[C@H](C)S(=O)(=O)CC(C)=O 81907930 573972538 /nfs/dbraw/zinc/97/25/38/573972538.db2.gz PVMILEYFVMPLPP-ZETCQYMHSA-N 0 0 178.253 0.789 10 0 ACAERN Nc1cc(-c2cn[nH]n2)no1 87601703 573972539 /nfs/dbraw/zinc/97/25/39/573972539.db2.gz GSHGVDLMSSDMRN-UHFFFAOYSA-N 0 0 151.129 0.042 10 0 ACAERN CCC1(CC)SC[C@@H](O)NC1=O 238230046 573972557 /nfs/dbraw/zinc/97/25/57/573972557.db2.gz FFGDPQCZXPATSZ-ZCFIWIBFSA-N 0 0 189.280 0.727 10 0 ACAERN CCCNC(N)=NC(=O)OC 238229069 573972576 /nfs/dbraw/zinc/97/25/76/573972576.db2.gz NEDDMUCNJTUCQZ-UHFFFAOYSA-N 0 0 159.189 0.277 10 0 ACAERN Cc1nccn1[C@H](C(=O)[O-])[C@@H](C)O 104398626 573972595 /nfs/dbraw/zinc/97/25/95/573972595.db2.gz XMTYMHHNRCIJCD-VDTYLAMSSA-N 0 0 184.195 0.198 10 0 ACAERN CCCN1C(=O)CN[C@@H](CC)C1=O 85089763 573972598 /nfs/dbraw/zinc/97/25/98/573972598.db2.gz 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81915465 573972096 /nfs/dbraw/zinc/97/20/96/573972096.db2.gz SOZXLLYDRJGVCI-UHFFFAOYSA-N 0 0 101.149 0.485 10 0 ACAERN CCCN(C)C[C@@H]([NH2+]CC)C(=O)[O-] 45381930 573974710 /nfs/dbraw/zinc/97/47/10/573974710.db2.gz RTVUWQHEYYBQLI-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN [NH3+]C[C@](O)(c1cnccn1)C1CC1 123266406 573974735 /nfs/dbraw/zinc/97/47/35/573974735.db2.gz KIFVFLMFNNESSN-SECBINFHSA-N 0 0 179.223 0.033 10 0 ACAERN CO[C@@H](C)[C@@H](CC(C)C)NN 127820875 573974741 /nfs/dbraw/zinc/97/47/41/573974741.db2.gz WHTPCXOIOHWRPC-JGVFFNPUSA-N 0 0 160.261 0.899 10 0 ACAERN CCn1ccnc1[C@H](N)c1cn[nH]n1 87600215 573974750 /nfs/dbraw/zinc/97/47/50/573974750.db2.gz RWSCZPDKBSJDJX-SSDOTTSWSA-N 0 0 192.226 0.069 10 0 ACAERN COC(=O)[C@@H](C)c1ccon1 104394776 573974761 /nfs/dbraw/zinc/97/47/61/573974761.db2.gz KTVGTORPKHVFEQ-YFKPBYRVSA-N 0 0 155.153 0.951 10 0 ACAERN COc1cc(OC)on1 104396596 573974777 /nfs/dbraw/zinc/97/47/77/573974777.db2.gz GVGLNSGGSOSGPC-UHFFFAOYSA-N 0 0 129.115 0.692 10 0 ACAERN CCCc1nc(-c2cn[nH]n2)n[nH]1 87601730 573974790 /nfs/dbraw/zinc/97/47/90/573974790.db2.gz KRXQMRISTPBXEO-UHFFFAOYSA-N 0 0 178.199 0.542 10 0 ACAERN CNc1nc(-c2cn[nH]n2)ns1 87601678 573974794 /nfs/dbraw/zinc/97/47/94/573974794.db2.gz CQWJOQRIGMKGNV-UHFFFAOYSA-N 0 0 182.212 0.365 10 0 ACAERN CCC1(CC)O[C@H]1CO 238229787 573974805 /nfs/dbraw/zinc/97/48/05/573974805.db2.gz MJBIZMKFHGTETG-LURJTMIESA-N 0 0 130.187 0.936 10 0 ACAERN CN[C@H](c1ccoc1)c1cn[nH]n1 87600719 573974841 /nfs/dbraw/zinc/97/48/41/573974841.db2.gz MRJQCNQXCOKVFQ-MRVPVSSYSA-N 0 0 178.195 0.707 10 0 ACAERN CCO[C@H]1CCCC[C@]1([NH3+])C(=O)[O-] 104396346 573974849 /nfs/dbraw/zinc/97/48/49/573974849.db2.gz JGGRPHFGXASAFG-IONNQARKSA-N 0 0 187.239 0.748 10 0 ACAERN CCCCNC(=O)NC1=CCOC1=O 238229749 573974851 /nfs/dbraw/zinc/97/48/51/573974851.db2.gz VEVHUVQSSOOYOK-UHFFFAOYSA-N 0 0 198.222 0.526 10 0 ACAERN CC(C)CCN1C(=O)CN[C@@H](C)C1=O 85088201 573974852 /nfs/dbraw/zinc/97/48/52/573974852.db2.gz YLTFJKRIZUYRHL-QMMMGPOBSA-N 0 0 198.266 0.379 10 0 ACAERN Nc1nnc2n1CCC[C@@H]2F 258463613 573974877 /nfs/dbraw/zinc/97/48/77/573974877.db2.gz HISIJYUFIZUDFE-BYPYZUCNSA-N 0 0 156.164 0.665 10 0 ACAERN C[C@@H]1C[C@H](O)CC1=O 81914908 573974925 /nfs/dbraw/zinc/97/49/25/573974925.db2.gz GEOZDNPZYQSGLG-UHNVWZDZSA-N 0 0 114.144 0.346 10 0 ACAERN CO[C@@H]1CC[C@H](O)OC1 81915187 573974933 /nfs/dbraw/zinc/97/49/33/573974933.db2.gz FMIWAROZCAREOB-PHDIDXHHSA-N 0 0 132.159 0.130 10 0 ACAERN CSc1nc(C)nc(N)c1C=O 104398427 573974946 /nfs/dbraw/zinc/97/49/46/573974946.db2.gz JHDYERKGKSIPKE-UHFFFAOYSA-N 0 0 183.236 0.902 10 0 ACAERN CCCN(C)C[C@H]([NH2+]C)C(=O)[O-] 45381918 573974969 /nfs/dbraw/zinc/97/49/69/573974969.db2.gz MGBLHODZHJVERU-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN C=CS(=O)(=O)[N-]c1ncccn1 104395971 573974972 /nfs/dbraw/zinc/97/49/72/573974972.db2.gz MXPQCXVJCHKBJU-UHFFFAOYSA-N 0 0 185.208 0.362 10 0 ACAERN CC[C@H](O)[C@H](O)C1CC1 81915004 573975009 /nfs/dbraw/zinc/97/50/09/573975009.db2.gz KGMLYPNLEPQUSW-NKWVEPMBSA-N 0 0 130.187 0.528 10 0 ACAERN CC(=O)c1nc(C(N)=O)ccc1F 104395922 573975023 /nfs/dbraw/zinc/97/50/23/573975023.db2.gz LJZYJQUZJAMXHJ-UHFFFAOYSA-N 0 0 182.154 0.522 10 0 ACAERN Nc1noc(-c2cn[nH]n2)c1Cl 87602139 573975054 /nfs/dbraw/zinc/97/50/54/573975054.db2.gz XQCZVMXNTBNLHH-UHFFFAOYSA-N 0 0 185.574 0.695 10 0 ACAERN CN[C@@H](c1cccnc1)c1cn[nH]n1 87600756 573975071 /nfs/dbraw/zinc/97/50/71/573975071.db2.gz QNWJUDDBSFDZEF-VIFPVBQESA-N 0 0 189.222 0.509 10 0 ACAERN CC[C@H](C)[C@H](O)c1cn[nH]n1 87599398 573975102 /nfs/dbraw/zinc/97/51/02/573975102.db2.gz JVZDJIHKEYHFTG-FSPLSTOPSA-N 0 0 155.201 0.884 10 0 ACAERN C[NH2+][C@@H](c1cnn[n-]1)C1CCOCC1 87600660 573975110 /nfs/dbraw/zinc/97/51/10/573975110.db2.gz WWMZDRDPKTZGSI-SECBINFHSA-N 0 0 196.254 0.492 10 0 ACAERN CC[S@](=O)[C@@H](C)C(C)=O 81915607 573975119 /nfs/dbraw/zinc/97/51/19/573975119.db2.gz WLKASGBFFDYJOM-IMTBSYHQSA-N 0 0 148.227 0.733 10 0 ACAERN CO[C@@H]1CCCC[C@]1([NH3+])C(=O)[O-] 104391230 573975140 /nfs/dbraw/zinc/97/51/40/573975140.db2.gz BCDOIFOFXGNYKY-HTRCEHHLSA-N 0 0 173.212 0.358 10 0 ACAERN N[C@H](c1cccc(F)c1)c1cn[nH]n1 87600155 573975146 /nfs/dbraw/zinc/97/51/46/573975146.db2.gz SLSJVBUKOWYETC-SECBINFHSA-N 0 0 192.197 0.992 10 0 ACAERN CC[C@@H]1CNC1=O 81914343 573975180 /nfs/dbraw/zinc/97/51/80/573975180.db2.gz QKYJNCKFUWTGFK-SCSAIBSYSA-N 0 0 99.133 0.142 10 0 ACAERN COc1nc(N)c(N)cc1C 104392659 573975199 /nfs/dbraw/zinc/97/51/99/573975199.db2.gz KYANIVKLPLPJGA-UHFFFAOYSA-N 0 0 153.185 0.563 10 0 ACAERN CC(C)CNC(=[NH2+])c1cnn[n-]1 87601489 573975200 /nfs/dbraw/zinc/97/52/00/573975200.db2.gz DKEFNKSHTJAHEZ-UHFFFAOYSA-N 0 0 167.216 0.376 10 0 ACAERN CCC[C@H]1C[C@H](C(N)=O)OC1=O 238229361 573975223 /nfs/dbraw/zinc/97/52/23/573975223.db2.gz RQNZOHHFDVPLKU-NTSWFWBYSA-N 0 0 171.196 0.204 10 0 ACAERN Cn1cnc(Cl)c1CO 81915431 573975229 /nfs/dbraw/zinc/97/52/29/573975229.db2.gz IGPUDBXSRWICAD-UHFFFAOYSA-N 0 0 146.577 0.566 10 0 ACAERN CCC1(CC)SC[C@H](O)NC1=O 238230073 573975247 /nfs/dbraw/zinc/97/52/47/573975247.db2.gz FFGDPQCZXPATSZ-LURJTMIESA-N 0 0 189.280 0.727 10 0 ACAERN CCS(=O)(=O)[C@@H]1CCCC1=O 81907205 573975256 /nfs/dbraw/zinc/97/52/56/573975256.db2.gz OOFGPUAHHZJEHI-SSDOTTSWSA-N 0 0 176.237 0.543 10 0 ACAERN CO[C@H]1CCCC[C@]1([NH3+])C(=O)[O-] 104391235 573975287 /nfs/dbraw/zinc/97/52/87/573975287.db2.gz BCDOIFOFXGNYKY-POYBYMJQSA-N 0 0 173.212 0.358 10 0 ACAERN C[C@@H]1C[C@@H](O)C[C@H]1O 81915189 573975320 /nfs/dbraw/zinc/97/53/20/573975320.db2.gz DNVXWBJCNGBJOE-HSUXUTPPSA-N 0 0 116.160 0.138 10 0 ACAERN O=Cc1cnc(-c2cn[nH]n2)s1 87601278 573975327 /nfs/dbraw/zinc/97/53/27/573975327.db2.gz BRBLBRUKTBGQJZ-UHFFFAOYSA-N 0 0 180.192 0.741 10 0 ACAERN CCC[NH2+][C@H](CN(C)C)C(=O)[O-] 45379976 573975329 /nfs/dbraw/zinc/97/53/29/573975329.db2.gz AIOGVWKDROXXNR-SSDOTTSWSA-N 0 0 174.244 0.001 10 0 ACAERN CCc1nc(-c2cn[nH]n2)n[nH]1 87601728 573975337 /nfs/dbraw/zinc/97/53/37/573975337.db2.gz OXWIAJXDZWNPKY-UHFFFAOYSA-N 0 0 164.172 0.152 10 0 ACAERN Nc1n[nH]c(N)c1Cc1ccco1 104393496 573975339 /nfs/dbraw/zinc/97/53/39/573975339.db2.gz MAQPQCDCKJJOHN-UHFFFAOYSA-N 0 0 178.195 0.758 10 0 ACAERN CC(=O)c1nc(-c2cn[nH]n2)no1 87601522 573975343 /nfs/dbraw/zinc/97/53/43/573975343.db2.gz PKEUBCJNFGNSAF-UHFFFAOYSA-N 0 0 179.139 0.057 10 0 ACAERN CC[S@@](=O)[C@@H](C)C(C)=O 81915606 573975349 /nfs/dbraw/zinc/97/53/49/573975349.db2.gz WLKASGBFFDYJOM-RCOVLWMOSA-N 0 0 148.227 0.733 10 0 ACAERN CCC1(CC)O[C@@H](OC)NC1=O 238229425 573975350 /nfs/dbraw/zinc/97/53/50/573975350.db2.gz YATPHOXEBDYSOL-SSDOTTSWSA-N 0 0 173.212 0.622 10 0 ACAERN CNc1c[nH][nH]c1=O 81914208 573975355 /nfs/dbraw/zinc/97/53/55/573975355.db2.gz PGDHEKWYRTZHQB-UHFFFAOYSA-N 0 0 113.120 0.157 10 0 ACAERN C=C(F)C(=O)NCCC 238229957 573975356 /nfs/dbraw/zinc/97/53/56/573975356.db2.gz OFZJETAGSDWOJM-UHFFFAOYSA-N 0 0 131.150 0.996 10 0 ACAERN CCCCN(C)C[C@@H]([NH2+]C)C(=O)[O-] 45368027 573975376 /nfs/dbraw/zinc/97/53/76/573975376.db2.gz JADGXNKAIJYXLJ-MRVPVSSYSA-N 0 0 188.271 0.391 10 0 ACAERN CO[C@@H](C)[C@H](CC(C)C)NN 127820636 573975395 /nfs/dbraw/zinc/97/53/95/573975395.db2.gz WHTPCXOIOHWRPC-YUMQZZPRSA-N 0 0 160.261 0.899 10 0 ACAERN CN[C@@H](c1ccoc1)c1cn[nH]n1 87600718 573975399 /nfs/dbraw/zinc/97/53/99/573975399.db2.gz MRJQCNQXCOKVFQ-QMMMGPOBSA-N 0 0 178.195 0.707 10 0 ACAERN CCC[C@H]1C[C@H](CO)C(=O)O1 238229972 573975423 /nfs/dbraw/zinc/97/54/23/573975423.db2.gz HHQAULQCXVNYAK-RQJHMYQMSA-N 0 0 158.197 0.711 10 0 ACAERN CC1(C)CC[C@H]2C[C@H](C(N)=O)ON21 238220656 573976354 /nfs/dbraw/zinc/97/63/54/573976354.db2.gz PGIUVFMLSMLMKS-NKWVEPMBSA-N 0 0 184.239 0.419 10 0 ACAERN CCC(=O)[C@@]1(O)CCCC[C@H]1O 238229443 573975617 /nfs/dbraw/zinc/97/56/17/573975617.db2.gz GBMIGNGOELUPSC-BDAKNGLRSA-N 0 0 172.224 0.632 10 0 ACAERN N[C@H](c1ccoc1)c1cn[nH]n1 87600171 573975619 /nfs/dbraw/zinc/97/56/19/573975619.db2.gz NNXRBPCQMHNKBA-SSDOTTSWSA-N 0 0 164.168 0.446 10 0 ACAERN C[NH2+][C@H](c1cnn[n-]1)C(C)C 87600648 573975650 /nfs/dbraw/zinc/97/56/50/573975650.db2.gz UZISSDGVTVVENI-ZETCQYMHSA-N 0 0 154.217 0.721 10 0 ACAERN [NH3+]C[C@@](O)(c1cnccn1)C1CC1 123266669 573975666 /nfs/dbraw/zinc/97/56/66/573975666.db2.gz KIFVFLMFNNESSN-VIFPVBQESA-N 0 0 179.223 0.033 10 0 ACAERN CN[C@@H](c1cn[nH]n1)c1ccco1 87600809 573975677 /nfs/dbraw/zinc/97/56/77/573975677.db2.gz RUQOIDUAMVLYEI-QMMMGPOBSA-N 0 0 178.195 0.707 10 0 ACAERN C[C@@H](O)F 81914783 573975688 /nfs/dbraw/zinc/97/56/88/573975688.db2.gz OGBOTYGRYZDLMG-UWTATZPHSA-N 0 0 64.059 0.294 10 0 ACAERN CCC(=O)[C@@]1(O)CCCC(=O)O1 238229370 573975695 /nfs/dbraw/zinc/97/56/95/573975695.db2.gz FWESLVHEFHAWTR-MRVPVSSYSA-N 0 0 172.180 0.381 10 0 ACAERN N[C@@H](c1ccoc1)c1cn[nH]n1 87600169 573975717 /nfs/dbraw/zinc/97/57/17/573975717.db2.gz NNXRBPCQMHNKBA-ZETCQYMHSA-N 0 0 164.168 0.446 10 0 ACAERN CC1(C)CN2C(=O)NC(C)(C)[C@@H]2O1 238228940 573975727 /nfs/dbraw/zinc/97/57/27/573975727.db2.gz MJHAJSWLSWDBRE-LURJTMIESA-N 0 0 184.239 0.925 10 0 ACAERN CCc1c(N)n[nH]c1-c1c[nH]nn1 87601694 573975733 /nfs/dbraw/zinc/97/57/33/573975733.db2.gz QXWZAVLZFOIJRJ-UHFFFAOYSA-N 0 0 178.199 0.339 10 0 ACAERN N[C@@H](c1cn[nH]n1)c1ccco1 87600417 573975739 /nfs/dbraw/zinc/97/57/39/573975739.db2.gz RAWFOENRJMEMGX-ZETCQYMHSA-N 0 0 164.168 0.446 10 0 ACAERN N[C@H](c1cn[nH]n1)c1ccccc1F 87600336 573975746 /nfs/dbraw/zinc/97/57/46/573975746.db2.gz FUNJBXIMVJMEBR-VIFPVBQESA-N 0 0 192.197 0.992 10 0 ACAERN CCC(=O)[C@@]1(O)CCCC[C@@H]1O 238229421 573975754 /nfs/dbraw/zinc/97/57/54/573975754.db2.gz GBMIGNGOELUPSC-IUCAKERBSA-N 0 0 172.224 0.632 10 0 ACAERN CCC[NH2+][C@@H](CN(C)C)C(=O)[O-] 45379974 573975773 /nfs/dbraw/zinc/97/57/73/573975773.db2.gz AIOGVWKDROXXNR-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN CCCOC([O-])=NC(=O)CF 238229187 573975784 /nfs/dbraw/zinc/97/57/84/573975784.db2.gz LYYSEVIESZWUTR-UHFFFAOYSA-N 0 0 163.148 0.619 10 0 ACAERN CCCNC(=[NH2+])c1cnn[n-]1 87601484 573975821 /nfs/dbraw/zinc/97/58/21/573975821.db2.gz IZMSVFDWALPBHD-UHFFFAOYSA-N 0 0 153.189 0.130 10 0 ACAERN C[NH2+][C@H](c1cnn[n-]1)C1CCOCC1 87600661 573975834 /nfs/dbraw/zinc/97/58/34/573975834.db2.gz WWMZDRDPKTZGSI-VIFPVBQESA-N 0 0 196.254 0.492 10 0 ACAERN CCC(=O)[C@@]1(O)CCC=C1CO 238229353 573975835 /nfs/dbraw/zinc/97/58/35/573975835.db2.gz CRQJVBSEYDNTDC-SECBINFHSA-N 0 0 170.208 0.409 10 0 ACAERN CCCOC(=O)N=C(N)OC 238229115 573975844 /nfs/dbraw/zinc/97/58/44/573975844.db2.gz RGKFTFKGZAEJHB-UHFFFAOYSA-N 0 0 160.173 0.704 10 0 ACAERN CCC1(CC)OCC(=O)NC1=O 238228867 573975862 /nfs/dbraw/zinc/97/58/62/573975862.db2.gz GZZSFVNUNHTKKW-UHFFFAOYSA-N 0 0 171.196 0.218 10 0 ACAERN N[C@@H](c1ccsc1)c1cn[nH]n1 87600374 573975876 /nfs/dbraw/zinc/97/58/76/573975876.db2.gz OSPOUVQNYQVPBP-ZETCQYMHSA-N 0 0 180.236 0.914 10 0 ACAERN CC[NH2+][C@@H](CN1CCCC1)C(=O)[O-] 45375073 573975882 /nfs/dbraw/zinc/97/58/82/573975882.db2.gz NMSMVHFCAWTBFN-QMMMGPOBSA-N 0 0 186.255 0.145 10 0 ACAERN CC[NH2+][C@H](CN(C)C(C)C)C(=O)[O-] 45377845 573975886 /nfs/dbraw/zinc/97/58/86/573975886.db2.gz MJPXGUNSQXRKPC-MRVPVSSYSA-N 0 0 188.271 0.389 10 0 ACAERN O[C@@H](c1cccnc1)c1cn[nH]n1 87599332 573975894 /nfs/dbraw/zinc/97/58/94/573975894.db2.gz BVKFJWWDTLYHLN-QMMMGPOBSA-N 0 0 176.179 0.281 10 0 ACAERN CC[S@@](=O)CC(=O)C1CC1 81915725 573975956 /nfs/dbraw/zinc/97/59/56/573975956.db2.gz NCHBQGVHKRQDGV-JTQLQIEISA-N 0 0 160.238 0.734 10 0 ACAERN Cc1c(N)n[nH]c1-c1c[nH]nn1 87601687 573975974 /nfs/dbraw/zinc/97/59/74/573975974.db2.gz GTGBUTBYTTZIOS-UHFFFAOYSA-N 0 0 164.172 0.085 10 0 ACAERN c1n[nH]nc1-c1n[nH]c(C2CC2)n1 87601731 573976009 /nfs/dbraw/zinc/97/60/09/573976009.db2.gz GXZHTHDGTLEDPZ-UHFFFAOYSA-N 0 0 176.183 0.467 10 0 ACAERN C[C@@H](O)c1cnc(CCO)o1 258193521 573976034 /nfs/dbraw/zinc/97/60/34/573976034.db2.gz SRDOQSVNSSQDRU-RXMQYKEDSA-N 0 0 157.169 0.263 10 0 ACAERN OCCCCc1ncc[nH]1 104399655 573976048 /nfs/dbraw/zinc/97/60/48/573976048.db2.gz WMUCLXZTFRAFKB-UHFFFAOYSA-N 0 0 140.186 0.725 10 0 ACAERN N[C@H](c1cn[nH]n1)c1cccs1 87600476 573976131 /nfs/dbraw/zinc/97/61/31/573976131.db2.gz ALTMKMLDZUGOPY-SSDOTTSWSA-N 0 0 180.236 0.914 10 0 ACAERN CC1(C)CCO[C@H](O)[C@H]1O 238220671 573976142 /nfs/dbraw/zinc/97/61/42/573976142.db2.gz AKBYLJFXTNUONT-RITPCOANSA-N 0 0 146.186 0.112 10 0 ACAERN CCn1cc([C@@H](N)c2cn[nH]n2)cn1 87600489 573976196 /nfs/dbraw/zinc/97/61/96/573976196.db2.gz RZEFGXUEKIMKFQ-MRVPVSSYSA-N 0 0 192.226 0.069 10 0 ACAERN CCN(CC)C[C@H]([NH2+]C)C(=O)[O-] 45375711 573976211 /nfs/dbraw/zinc/97/62/11/573976211.db2.gz FNGHBWHGKIUVNK-ZETCQYMHSA-N 0 0 174.244 0.001 10 0 ACAERN Cc1ccncc1[C@H](N)c1cn[nH]n1 87599859 573976219 /nfs/dbraw/zinc/97/62/19/573976219.db2.gz WUXXNBKQLQMEPW-VIFPVBQESA-N 0 0 189.222 0.556 10 0 ACAERN CCCN1CC2(CC2)NC1=O 238221864 573976260 /nfs/dbraw/zinc/97/62/60/573976260.db2.gz AJCGVEFPSKBJNK-UHFFFAOYSA-N 0 0 154.213 0.954 10 0 ACAERN CC[NH2+][C@@H](CN(C)C(C)C)C(=O)[O-] 45377843 573976270 /nfs/dbraw/zinc/97/62/70/573976270.db2.gz MJPXGUNSQXRKPC-QMMMGPOBSA-N 0 0 188.271 0.389 10 0 ACAERN CC(=O)CCC[S@](C)=O 81918937 573976290 /nfs/dbraw/zinc/97/62/90/573976290.db2.gz NSWDBPSUFOCUFM-SECBINFHSA-N 0 0 148.227 0.734 10 0 ACAERN CC(C)(C(N)=O)n1ccnc1 81950034 573976336 /nfs/dbraw/zinc/97/63/36/573976336.db2.gz VIFHCNFQTWSIIY-UHFFFAOYSA-N 0 0 153.185 0.104 10 0 ACAERN Clc1nnc(-c2cn[nH]n2)s1 87601998 573976341 /nfs/dbraw/zinc/97/63/41/573976341.db2.gz SVVIBTVWOHYKGK-UHFFFAOYSA-N 0 0 187.615 0.977 10 0 ACAERN COC(=O)[C@H]1NC[C@@H](C)S1 87602663 573978681 /nfs/dbraw/zinc/97/86/81/573978681.db2.gz DSXPUNHISRSEAZ-UHNVWZDZSA-N 0 0 161.226 0.210 10 0 ACAERN COC(=O)[C@H]1N[C@H](C)CS1 87603180 573977825 /nfs/dbraw/zinc/97/78/25/573977825.db2.gz GKWKHZXCCRRQDS-UHNVWZDZSA-N 0 0 161.226 0.210 10 0 ACAERN CCC[C@@H]1NC(=O)C2=CCCN2C1=O 238220651 573977828 /nfs/dbraw/zinc/97/78/28/573977828.db2.gz VEAYDNVMHNPYTB-ZETCQYMHSA-N 0 0 194.234 0.401 10 0 ACAERN Cc1cc(-c2n[nH]c(=O)[n-]2)c(N)s1 110778418 573978706 /nfs/dbraw/zinc/97/87/06/573978706.db2.gz HJVRUDZNMVOSTP-UHFFFAOYSA-N 0 0 196.235 0.717 10 0 ACAERN CCC(=O)C[S@@](=O)CC 81915781 573978728 /nfs/dbraw/zinc/97/87/28/573978728.db2.gz DNGKLEVJLBATLN-SECBINFHSA-N 0 0 148.227 0.734 10 0 ACAERN COC(=O)[C@@H]1NCCCS1 87603643 573977854 /nfs/dbraw/zinc/97/78/54/573977854.db2.gz WOTVOFZVNFXAHQ-RXMQYKEDSA-N 0 0 161.226 0.212 10 0 ACAERN C[C@@]([NH3+])(CCOCC1CC1)C(N)=O 45504662 573977882 /nfs/dbraw/zinc/97/78/82/573977882.db2.gz SVQLWTFMRUIQPP-SECBINFHSA-N 0 0 186.255 0.006 10 0 ACAERN CC(C)CCCOC[C@@H]([NH3+])C(N)=O 45474986 573977913 /nfs/dbraw/zinc/97/79/13/573977913.db2.gz VTAPLGKQYHCRLX-MRVPVSSYSA-N 0 0 188.271 0.252 10 0 ACAERN CC[S@](=O)[C@H](C)C(C)=O 81915609 573977938 /nfs/dbraw/zinc/97/79/38/573977938.db2.gz WLKASGBFFDYJOM-HZGVNTEJSA-N 0 0 148.227 0.733 10 0 ACAERN CCOC(C)(O)OCC 81953913 573977944 /nfs/dbraw/zinc/97/79/44/573977944.db2.gz CWXAYEQCHXOEIW-UHFFFAOYSA-N 0 0 134.175 0.725 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(O)c(F)c1 104400584 573977956 /nfs/dbraw/zinc/97/79/56/573977956.db2.gz ULTHYCRQUPFCCM-SECBINFHSA-N 0 0 199.181 0.790 10 0 ACAERN CCc1ccc(NCC(=O)OC)nn1 259255780 573978034 /nfs/dbraw/zinc/97/80/34/573978034.db2.gz LQNWHSDHNLXYCT-UHFFFAOYSA-N 0 0 195.222 0.624 10 0 ACAERN CC1(C)CC[C@H]2C[C@@H](CO)ON21 238220639 573978053 /nfs/dbraw/zinc/97/80/53/573978053.db2.gz YPCFKKKLLHIDIH-YUMQZZPRSA-N 0 0 171.240 0.926 10 0 ACAERN OCC1(Cc2ccncc2)COC1 259588793 573978083 /nfs/dbraw/zinc/97/80/83/573978083.db2.gz ZQMJJDDQWVRYOH-UHFFFAOYSA-N 0 0 179.219 0.633 10 0 ACAERN CC[S@@](=O)C1=C(O)CCC1 81915747 573978084 /nfs/dbraw/zinc/97/80/84/573978084.db2.gz ZYWFSTSXVSRHKP-XVKPBYJWSA-N 0 0 160.238 0.877 10 0 ACAERN C[C@]([NH3+])(COC1CCCC1)C(N)=O 45505381 573978092 /nfs/dbraw/zinc/97/80/92/573978092.db2.gz OWSSTGDIAPZGFN-VIFPVBQESA-N 0 0 186.255 0.148 10 0 ACAERN CCC[C@@H](F)[C@H](O)CO 238221877 573978110 /nfs/dbraw/zinc/97/81/10/573978110.db2.gz XLBRFPJBQFDNCU-PHDIDXHHSA-N 0 0 136.166 0.478 10 0 ACAERN CC(C)C[C@H](C)OC[C@H]([NH3+])C(N)=O 45503935 573978120 /nfs/dbraw/zinc/97/81/20/573978120.db2.gz UIDOJOSPYRFJBC-YUMQZZPRSA-N 0 0 188.271 0.250 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H]1C[C@@H]2C=C[C@H]1C2 104403310 573978127 /nfs/dbraw/zinc/97/81/27/573978127.db2.gz IHDSFYHRZSBSGS-ULAWRXDQSA-N 0 0 167.208 0.611 10 0 ACAERN CC1(C)CCO[C@@H](O)[C@@H]1O 238220541 573978155 /nfs/dbraw/zinc/97/81/55/573978155.db2.gz AKBYLJFXTNUONT-NTSWFWBYSA-N 0 0 146.186 0.112 10 0 ACAERN CNC(=O)[C@H](C)N[C@@H](C)c1cc[nH]n1 42562137 573978177 /nfs/dbraw/zinc/97/81/77/573978177.db2.gz NAPNYBDWUQIKLE-BQBZGAKWSA-N 0 0 196.254 0.195 10 0 ACAERN CC1(C)CC[C@H]2C[C@@H](C(N)=O)ON21 238220623 573978198 /nfs/dbraw/zinc/97/81/98/573978198.db2.gz PGIUVFMLSMLMKS-BQBZGAKWSA-N 0 0 184.239 0.419 10 0 ACAERN CC(=O)C[S@@](=O)C(C)C 81918656 573978221 /nfs/dbraw/zinc/97/82/21/573978221.db2.gz BUNKQNOVVXBIJW-VIFPVBQESA-N 0 0 148.227 0.733 10 0 ACAERN CC(C)COC[C@@](C)([NH3+])C(=O)[O-] 45501740 573978247 /nfs/dbraw/zinc/97/82/47/573978247.db2.gz YVFDIULSZUBARW-MRVPVSSYSA-N 0 0 175.228 0.461 10 0 ACAERN CC(C)CCOC[C@@](C)([NH3+])C(N)=O 45478281 573978271 /nfs/dbraw/zinc/97/82/71/573978271.db2.gz ZMKFARRUVCLWLT-SECBINFHSA-N 0 0 188.271 0.252 10 0 ACAERN CC(=O)C[S@@](=O)CC(C)C 81917300 573978333 /nfs/dbraw/zinc/97/83/33/573978333.db2.gz CVDBELWOQRYAME-SNVBAGLBSA-N 0 0 162.254 0.980 10 0 ACAERN CC(=O)CCC[S@@](C)=O 81918938 573978356 /nfs/dbraw/zinc/97/83/56/573978356.db2.gz NSWDBPSUFOCUFM-VIFPVBQESA-N 0 0 148.227 0.734 10 0 ACAERN CC(C)OCC[C@@](C)([NH3+])C(N)=O 45502126 573978396 /nfs/dbraw/zinc/97/83/96/573978396.db2.gz MCRWIXBDDNRRGJ-MRVPVSSYSA-N 0 0 174.244 0.004 10 0 ACAERN C[C@H](C[NH2+][C@H]1CCN(C)C1)C(=O)[O-] 42546812 573978418 /nfs/dbraw/zinc/97/84/18/573978418.db2.gz JJGUHNGCTZHWGN-SFYZADRCSA-N 0 0 186.255 0.001 10 0 ACAERN Cc1cccc(OC[C@H]([NH3+])C(=O)[O-])c1 45516382 573978463 /nfs/dbraw/zinc/97/84/63/573978463.db2.gz WYGFNZRCMZKYRI-VIFPVBQESA-N 0 0 195.218 0.786 10 0 ACAERN CCC(=O)O[C@H]1CCC(=O)N1 238220785 573978490 /nfs/dbraw/zinc/97/84/90/573978490.db2.gz QFKBRPPNHFKHQX-LURJTMIESA-N 0 0 157.169 0.176 10 0 ACAERN C[S@@](=O)CC(=O)C1CC1 81918935 573978519 /nfs/dbraw/zinc/97/85/19/573978519.db2.gz IKWIQRMSKZTITH-VIFPVBQESA-N 0 0 146.211 0.344 10 0 ACAERN CCCC(=O)C[S@](C)=O 81918961 573978532 /nfs/dbraw/zinc/97/85/32/573978532.db2.gz NCFYACADHYYZAK-SECBINFHSA-N 0 0 148.227 0.734 10 0 ACAERN C[C@]1(C(=O)C[NH3+])CCCOC1 259257075 573978599 /nfs/dbraw/zinc/97/85/99/573978599.db2.gz LIELSBRZYNQHGQ-QMMMGPOBSA-N 0 0 157.213 0.331 10 0 ACAERN CCC(C)(C)OC[C@@](C)([NH3+])C(N)=O 45475014 573978626 /nfs/dbraw/zinc/97/86/26/573978626.db2.gz GSMCSRVRDDRDSM-SECBINFHSA-N 0 0 188.271 0.394 10 0 ACAERN CCOc1c(C)c(C)nn1CO 104401552 573978628 /nfs/dbraw/zinc/97/86/28/573978628.db2.gz XPSMDHVCUFAHET-UHFFFAOYSA-N 0 0 170.212 0.848 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(O)cc1F 104400107 573978643 /nfs/dbraw/zinc/97/86/43/573978643.db2.gz LUVLXXRWRSDVCU-SECBINFHSA-N 0 0 199.181 0.790 10 0 ACAERN C/C(=C\N)C1OCCO1 104402163 573978676 /nfs/dbraw/zinc/97/86/76/573978676.db2.gz UKBHKCZENKXXHV-SNAWJCMRSA-N 0 0 129.159 0.222 10 0 ACAERN CC(C)OC[C@@H]([NH2+]C1CC1)C(N)=O 45502237 573978679 /nfs/dbraw/zinc/97/86/79/573978679.db2.gz LMSOKUFCSKGYFY-MRVPVSSYSA-N 0 0 186.255 0.017 10 0 ACAERN CCC(=O)C[S@@](C)=O 81918984 573980345 /nfs/dbraw/zinc/98/03/45/573980345.db2.gz KOMQZGBFNZKJNI-QMMMGPOBSA-N 0 0 134.200 0.344 10 0 ACAERN CNC(=O)[C@@H](C)N[C@@H](C)c1cc[nH]n1 42562141 573980353 /nfs/dbraw/zinc/98/03/53/573980353.db2.gz NAPNYBDWUQIKLE-NKWVEPMBSA-N 0 0 196.254 0.195 10 0 ACAERN CCCc1cnc(=O)[nH]c1SN 238223274 573980376 /nfs/dbraw/zinc/98/03/76/573980376.db2.gz DEUFGRNCBNEYAD-UHFFFAOYSA-N 0 0 185.252 0.688 10 0 ACAERN O=CC(c1ccncn1)C1OCCO1 104402160 573979501 /nfs/dbraw/zinc/97/95/01/573979501.db2.gz YBRTWIBAHNIEQW-FNORWQNLSA-N 0 0 194.190 0.748 10 0 ACAERN CCC[NH2+][C@@](C)(COC)C(=O)[O-] 45506710 573979571 /nfs/dbraw/zinc/97/95/71/573979571.db2.gz OGNMYPSVDUKENK-QMMMGPOBSA-N 0 0 175.228 0.476 10 0 ACAERN CCc1nc([C@@H](N)COC)no1 127965768 573979588 /nfs/dbraw/zinc/97/95/88/573979588.db2.gz RHCDMLPEKOMUPU-YFKPBYRVSA-N 0 0 171.200 0.278 10 0 ACAERN CCC[NH2+][C@@](C)(COCC)C(N)=O 45507180 573979603 /nfs/dbraw/zinc/97/96/03/573979603.db2.gz PJGNCAWOOJUTOR-VIFPVBQESA-N 0 0 188.271 0.267 10 0 ACAERN C[C@@](C[NH3+])(CC(=O)[O-])C1CC1 85113798 573979623 /nfs/dbraw/zinc/97/96/23/573979623.db2.gz QPNAUUKZEPLHNI-QMMMGPOBSA-N 0 0 157.213 0.836 10 0 ACAERN CC(=O)C[S@@](=O)C1CCOCC1 81919491 573979624 /nfs/dbraw/zinc/97/96/24/573979624.db2.gz ZIHBRSFCFWZOLO-LBPRGKRZSA-N 0 0 190.264 0.503 10 0 ACAERN CCC[NH2+][C@@H](COC(C)C)C(=O)[O-] 45502380 573979681 /nfs/dbraw/zinc/97/96/81/573979681.db2.gz OLGJZOJKKABDTR-QMMMGPOBSA-N 0 0 189.255 0.864 10 0 ACAERN C[C@]([NH3+])(COC1CCCC1)C(=O)[O-] 45505585 573979689 /nfs/dbraw/zinc/97/96/89/573979689.db2.gz ITWJYAXWIGBNMJ-VIFPVBQESA-N 0 0 187.239 0.748 10 0 ACAERN NC(=O)[C@H](COCC1CC1)[NH2+]C1CC1 45504712 573979714 /nfs/dbraw/zinc/97/97/14/573979714.db2.gz PKALRODKTMVDRD-VIFPVBQESA-N 0 0 198.266 0.019 10 0 ACAERN C[C@H]1CNC2(COC2)S1 87602726 573979715 /nfs/dbraw/zinc/97/97/15/573979715.db2.gz FRNRWXPQIDKMLY-YFKPBYRVSA-N 0 0 145.227 0.438 10 0 ACAERN C/C=C\C(=O)N[C@@H]1CCCC[C@@H]1O 220682969 573979725 /nfs/dbraw/zinc/97/97/25/573979725.db2.gz REVQQRKHLVTLGO-LCEQUYJCSA-N 0 0 183.251 0.982 10 0 ACAERN CC(C)C[C@@H](C)OC[C@@H]([NH3+])C(N)=O 45503936 573979739 /nfs/dbraw/zinc/97/97/39/573979739.db2.gz UIDOJOSPYRFJBC-HTQZYQBOSA-N 0 0 188.271 0.250 10 0 ACAERN CCCC(=O)C[S@@](C)=O 81918962 573979769 /nfs/dbraw/zinc/97/97/69/573979769.db2.gz NCFYACADHYYZAK-VIFPVBQESA-N 0 0 148.227 0.734 10 0 ACAERN COC(=O)[C@@H]1NC[C@@H](C)S1 87602665 573979774 /nfs/dbraw/zinc/97/97/74/573979774.db2.gz DSXPUNHISRSEAZ-RFZPGFLSSA-N 0 0 161.226 0.210 10 0 ACAERN COC(=O)[C@@H]1NC[C@H](C)S1 87602666 573979808 /nfs/dbraw/zinc/97/98/08/573979808.db2.gz DSXPUNHISRSEAZ-CRCLSJGQSA-N 0 0 161.226 0.210 10 0 ACAERN CCC1(CC)C(=O)CC(=O)NC1=O 238223904 573979835 /nfs/dbraw/zinc/97/98/35/573979835.db2.gz JBXPFGCNIIZQJM-UHFFFAOYSA-N 0 0 183.207 0.891 10 0 ACAERN CCC1(CC)C(=O)N=C(OC)NC1=O 238223373 573979953 /nfs/dbraw/zinc/97/99/53/573979953.db2.gz KEQSKVQURRLKRY-UHFFFAOYSA-N 0 0 198.222 0.452 10 0 ACAERN Cc1ccc(OC[C@@H]([NH3+])C(N)=O)cc1 45476709 573980000 /nfs/dbraw/zinc/98/00/00/573980000.db2.gz XDQYFYZYQHMCJV-SECBINFHSA-N 0 0 194.234 0.186 10 0 ACAERN CC(=O)C[S@](=O)CC(C)C 81917299 573980045 /nfs/dbraw/zinc/98/00/45/573980045.db2.gz CVDBELWOQRYAME-JTQLQIEISA-N 0 0 162.254 0.980 10 0 ACAERN CC(C)CCCOC[C@H]([NH3+])C(N)=O 45474985 573980050 /nfs/dbraw/zinc/98/00/50/573980050.db2.gz VTAPLGKQYHCRLX-QMMMGPOBSA-N 0 0 188.271 0.252 10 0 ACAERN O=C1CCCN(c2ncc[nH]2)C1 104400989 573980108 /nfs/dbraw/zinc/98/01/08/573980108.db2.gz SBIYSBKBZOUBSV-UHFFFAOYSA-N 0 0 165.196 0.579 10 0 ACAERN O=C1CCN(Cc2ncc[nH]2)CC1 104401674 573980131 /nfs/dbraw/zinc/98/01/31/573980131.db2.gz LUIUIHMFPVCVCS-UHFFFAOYSA-N 0 0 179.223 0.575 10 0 ACAERN CCC[S@@](=O)CC(C)=O 81916087 573980141 /nfs/dbraw/zinc/98/01/41/573980141.db2.gz XSORINHUWDDRHK-VIFPVBQESA-N 0 0 148.227 0.734 10 0 ACAERN COCCCc1cc(CO)no1 259256101 573980153 /nfs/dbraw/zinc/98/01/53/573980153.db2.gz OBPQRVAPGAJKPN-UHFFFAOYSA-N 0 0 171.196 0.746 10 0 ACAERN OC[C@H]1CC[C@@H](C(F)(F)F)NC1 107460196 573980157 /nfs/dbraw/zinc/98/01/57/573980157.db2.gz YOBHLDWPCVVZPC-WDSKDSINSA-N 0 0 183.173 0.909 10 0 ACAERN C[C@@H](NC=O)C1CCC1 81951250 573980159 /nfs/dbraw/zinc/98/01/59/573980159.db2.gz UPZLLYGNNRZYSL-ZCFIWIBFSA-N 0 0 127.187 0.921 10 0 ACAERN C[C@H](N)S(=O)(=O)C1CCCC1 259256099 573980175 /nfs/dbraw/zinc/98/01/75/573980175.db2.gz PHVQQMCXCYHTRS-ZCFIWIBFSA-N 0 0 177.269 0.649 10 0 ACAERN COC(=O)[C@H]1N[C@@H](C)CS1 87603181 573980176 /nfs/dbraw/zinc/98/01/76/573980176.db2.gz GKWKHZXCCRRQDS-WHFBIAKZSA-N 0 0 161.226 0.210 10 0 ACAERN CC1(C)CC[C@@H](CO)N1O 238223567 573980182 /nfs/dbraw/zinc/98/01/82/573980182.db2.gz FRRCNFJIDJYGRY-LURJTMIESA-N 0 0 145.202 0.611 10 0 ACAERN CC(C)OCCC[C@](C)([NH3+])C(N)=O 45502298 573980187 /nfs/dbraw/zinc/98/01/87/573980187.db2.gz ICNDNUWULBKYHF-VIFPVBQESA-N 0 0 188.271 0.394 10 0 ACAERN CCC(C)(C)OC[C@@](C)([NH3+])C(=O)[O-] 45475218 573980228 /nfs/dbraw/zinc/98/02/28/573980228.db2.gz QDRLTEQUIRTTIE-SECBINFHSA-N 0 0 189.255 0.994 10 0 ACAERN CCC(C)(C)OC[C@H]([NH3+])C(N)=O 45475259 573980235 /nfs/dbraw/zinc/98/02/35/573980235.db2.gz POMRMHXBMBVBKY-LURJTMIESA-N 0 0 174.244 0.004 10 0 ACAERN [S-]C1=[NH+]CCC=CN1 81947030 573980241 /nfs/dbraw/zinc/98/02/41/573980241.db2.gz FTOUKIDJSVNLSO-UHFFFAOYSA-N 0 0 128.200 0.368 10 0 ACAERN CCCCCCOC[C@@H]([NH3+])C(N)=O 45470422 573980289 /nfs/dbraw/zinc/98/02/89/573980289.db2.gz ILVORDOYBSLEDJ-MRVPVSSYSA-N 0 0 188.271 0.396 10 0 ACAERN CC[C@H](C)OCC[C@](C)([NH3+])C(=O)[O-] 45546144 573983857 /nfs/dbraw/zinc/98/38/57/573983857.db2.gz VBRSYNGGBCVGNY-CBAPKCEASA-N 0 0 189.255 0.994 10 0 ACAERN CCCCCOC[C@@H]([NH3+])C(=O)[O-] 45543963 573983888 /nfs/dbraw/zinc/98/38/88/573983888.db2.gz GOYTVERVXWPYKH-SSDOTTSWSA-N 0 0 175.228 0.605 10 0 ACAERN Cc1cc(=O)[nH]c(S)c1C(N)=O 238225821 573983909 /nfs/dbraw/zinc/98/39/09/573983909.db2.gz ZGVVROGTJHNFBA-YFKPBYRVSA-N 0 0 184.220 0.332 10 0 ACAERN CC[C@@H]([NH3+])[C@@H](C)CC(=O)[O-] 85117401 573983923 /nfs/dbraw/zinc/98/39/23/573983923.db2.gz SIKFPSLGLITBKD-NTSWFWBYSA-N 0 0 145.202 0.835 10 0 ACAERN CCOC(=O)[C@H](CSCC)NC 45553516 573983943 /nfs/dbraw/zinc/98/39/43/573983943.db2.gz POYBPMNZJYFNOS-ZETCQYMHSA-N 0 0 191.296 0.891 10 0 ACAERN C[C@H](C(N)=O)c1ccccc1O 82050768 573983948 /nfs/dbraw/zinc/98/39/48/573983948.db2.gz KUTHOBXXBUZGTB-LURJTMIESA-N 0 0 165.192 0.981 10 0 ACAERN COC(=O)[C@H]1NCC[C@@H](C)S1 87604961 573983967 /nfs/dbraw/zinc/98/39/67/573983967.db2.gz MJZUQMZXVOFQMY-RITPCOANSA-N 0 0 175.253 0.601 10 0 ACAERN COC(=O)[C@H]1NCC[C@H](C)S1 87604962 573984000 /nfs/dbraw/zinc/98/40/00/573984000.db2.gz MJZUQMZXVOFQMY-WDSKDSINSA-N 0 0 175.253 0.601 10 0 ACAERN COC[C@H](O)C1(O)CCCCC1 82099741 573984006 /nfs/dbraw/zinc/98/40/06/573984006.db2.gz IMDYKASHRXJMGJ-QMMMGPOBSA-N 0 0 174.240 0.689 10 0 ACAERN COCCSC[C@](C)([NH3+])C(=O)[O-] 45550634 573984011 /nfs/dbraw/zinc/98/40/11/573984011.db2.gz BLEFBCPYDPPMQV-ZETCQYMHSA-N 0 0 193.268 0.168 10 0 ACAERN CC[NH2+][C@H](CO[C@@H](C)CC)C(=O)[O-] 45546328 573983285 /nfs/dbraw/zinc/98/32/85/573983285.db2.gz IMCVJTRKHUFAJL-JGVFFNPUSA-N 0 0 189.255 0.864 10 0 ACAERN COC(=O)c1csc(=O)[nH]1 82058516 573983313 /nfs/dbraw/zinc/98/33/13/573983313.db2.gz GVZCXBBGXHCZTG-UHFFFAOYSA-N 0 0 159.166 0.223 10 0 ACAERN CCCCOC[C@@H](N)C(=O)OC 45543890 573983314 /nfs/dbraw/zinc/98/33/14/573983314.db2.gz SDXPCGIFORYHCW-SSDOTTSWSA-N 0 0 175.228 0.303 10 0 ACAERN O=CNc1c(O)cccc1O 82103818 573983327 /nfs/dbraw/zinc/98/33/27/573983327.db2.gz FVYPNBVKBVLCAO-UHFFFAOYSA-N 0 0 153.137 0.666 10 0 ACAERN CCCOCC[C@@](C)([NH3+])C(=O)[O-] 45543278 573983335 /nfs/dbraw/zinc/98/33/35/573983335.db2.gz JHOWZWDVGFIMRM-MRVPVSSYSA-N 0 0 175.228 0.605 10 0 ACAERN CCCOC[C@H]([NH2+]C1CC1)C(=O)[O-] 45543372 573983345 /nfs/dbraw/zinc/98/33/45/573983345.db2.gz UPAMJBIINIAKTA-QMMMGPOBSA-N 0 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/nfs/dbraw/zinc/99/81/04/573998104.db2.gz HQSXYLIXANYHPG-SSDOTTSWSA-N 0 0 195.222 0.772 10 0 ACAERN CCC1=C(C)[C@H](CO)NC1=O 238236905 573998111 /nfs/dbraw/zinc/99/81/11/573998111.db2.gz LPOLVGJOCCQBJX-ZETCQYMHSA-N 0 0 155.197 0.204 10 0 ACAERN CC(C)(O)CSCCCO 85163002 573998124 /nfs/dbraw/zinc/99/81/24/573998124.db2.gz JIZSODPHHPUHHZ-UHFFFAOYSA-N 0 0 164.270 0.873 10 0 ACAERN COC(=O)NCC(C)(C)CO 82265039 573998140 /nfs/dbraw/zinc/99/81/40/573998140.db2.gz NMKZPKUFNXHETN-UHFFFAOYSA-N 0 0 161.201 0.361 10 0 ACAERN Cn1cnc2ccc(C(N)=O)cc21 82272658 573998151 /nfs/dbraw/zinc/99/81/51/573998151.db2.gz UJXRWKLQGBPKDE-UHFFFAOYSA-N 0 0 175.191 0.672 10 0 ACAERN CCC[C@@]1(C)NC(=O)[C@@]1(C)O 238236636 573998152 /nfs/dbraw/zinc/99/81/52/573998152.db2.gz ICURQVXATZFHQM-HTQZYQBOSA-N 0 0 157.213 0.426 10 0 ACAERN O=C1C[C@H]2CCOC[C@@H]2O1 258465401 573998161 /nfs/dbraw/zinc/99/81/61/573998161.db2.gz HRZDANRJLRKOJI-RITPCOANSA-N 0 0 142.154 0.338 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cncc(C(=O)[O-])c1 104475787 573998173 /nfs/dbraw/zinc/99/81/73/573998173.db2.gz GOCDUHSVRJOXKK-XNCJUZBTSA-N 0 0 196.206 0.160 10 0 ACAERN CC[C@H]([NH3+])c1cc(C(=O)[O-])cnc1N 104481786 573998184 /nfs/dbraw/zinc/99/81/84/573998184.db2.gz REBQKMNEULJWKU-ZETCQYMHSA-N 0 0 195.222 0.772 10 0 ACAERN CN(C)C(=O)Nc1cn[nH]c1 82275870 573998197 /nfs/dbraw/zinc/99/81/97/573998197.db2.gz SVKQEAHSVPSGGJ-UHFFFAOYSA-N 0 0 154.173 0.503 10 0 ACAERN Cc1ccc(O)cc1C[C@H]([NH3+])C(=O)[O-] 104477710 573998212 /nfs/dbraw/zinc/99/82/12/573998212.db2.gz SPJQYZBNWVPMDM-VIFPVBQESA-N 0 0 195.218 0.655 10 0 ACAERN COc1cncc([C@](C)([NH3+])C(=O)[O-])c1 104478050 573998243 /nfs/dbraw/zinc/99/82/43/573998243.db2.gz OJEDWHPIQCOTDB-VIFPVBQESA-N 0 0 196.206 0.349 10 0 ACAERN CC1(CCc2nnc(N)o2)OCCO1 238236043 573998258 /nfs/dbraw/zinc/99/82/58/573998258.db2.gz GMVHAKXKJDXPAF-UHFFFAOYSA-N 0 0 199.210 0.347 10 0 ACAERN C/C=C/C(=O)NCc1ccnn1C 82275344 573998286 /nfs/dbraw/zinc/99/82/86/573998286.db2.gz VGVUQMMDWOOEMJ-ONEGZZNKSA-N 0 0 179.223 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/nfs/dbraw/zinc/00/09/94/574000994.db2.gz OJEDWHPIQCOTDB-SECBINFHSA-N 0 0 196.206 0.349 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(CO)cc1 104479406 574000343 /nfs/dbraw/zinc/00/03/43/574000343.db2.gz OOWMNYGSXOZSQZ-JTQLQIEISA-N 0 0 195.218 0.437 10 0 ACAERN CCC1=C(C)N[C@H](C(=O)OC)OC1=O 238236293 574000356 /nfs/dbraw/zinc/00/03/56/574000356.db2.gz ZWRGNOXOUYZUBO-ZETCQYMHSA-N 0 0 199.206 0.316 10 0 ACAERN Cn1cncc1[C@@H](N)C(F)(F)F 85182475 574000375 /nfs/dbraw/zinc/00/03/75/574000375.db2.gz GNGXYVTXTSNOBW-RXMQYKEDSA-N 0 0 179.145 0.982 10 0 ACAERN CC1=CC[C@@H](C(=O)CO)C1 238235780 574000376 /nfs/dbraw/zinc/00/03/76/574000376.db2.gz NGHLCASQPWSVFH-SSDOTTSWSA-N 0 0 140.182 0.904 10 0 ACAERN Cc1ccc(C(=O)C(N)=O)cc1C 259266601 574000377 /nfs/dbraw/zinc/00/03/77/574000377.db2.gz XXUNIEJKSUCPGU-UHFFFAOYSA-N 0 0 177.203 0.971 10 0 ACAERN C[C@@H]1Nc2cc(N)nc(=S)n2N1 104481393 574000378 /nfs/dbraw/zinc/00/03/78/574000378.db2.gz BWDSMSVRXZLHIW-GSVOUGTGSA-N 0 0 183.240 0.510 10 0 ACAERN CC1(C)CSC[C@@H](C(=O)[O-])[NH2+]1 238236016 574000381 /nfs/dbraw/zinc/00/03/81/574000381.db2.gz MRFDSJRDVPZVQI-YFKPBYRVSA-N 0 0 175.253 0.555 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccc[nH]c1=O 104477419 574000392 /nfs/dbraw/zinc/00/03/92/574000392.db2.gz HGLCIPBACXEGFS-SECBINFHSA-N 0 0 196.206 0.436 10 0 ACAERN C[C@H](O)[C@H]([NH3+])c1cccc(C(=O)[O-])c1 104476339 574000407 /nfs/dbraw/zinc/00/04/07/574000407.db2.gz MVRZQNTVBPQDDA-RCOVLWMOSA-N 0 0 195.218 0.765 10 0 ACAERN Nc1cncc(NC2CC2)n1 82285558 574000417 /nfs/dbraw/zinc/00/04/17/574000417.db2.gz SJDBQBKBXPXEQU-UHFFFAOYSA-N 0 0 150.185 0.633 10 0 ACAERN COC(=O)Cn1ccc(=O)cc1C 259591212 574000427 /nfs/dbraw/zinc/00/04/27/574000427.db2.gz LHVMUTMWJDLCAC-UHFFFAOYSA-N 0 0 181.191 0.330 10 0 ACAERN Cc1ncnc(C)c1C(=O)NC1CC1 82299220 574000440 /nfs/dbraw/zinc/00/04/40/574000440.db2.gz UNFRPJRYEJAPTR-UHFFFAOYSA-N 0 0 191.234 0.986 10 0 ACAERN CCC(=O)[C@]1(Cl)CCOC1=O 238236783 574000450 /nfs/dbraw/zinc/00/04/50/574000450.db2.gz 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/nfs/dbraw/zinc/00/04/92/574000492.db2.gz UZCYBYPNJFTKRP-VIFPVBQESA-N 0 0 195.222 0.231 10 0 ACAERN Nc1cncc(NC[C@H]2CCOC2)n1 82285658 574000518 /nfs/dbraw/zinc/00/05/18/574000518.db2.gz VBOBTDKYMHMPEJ-SSDOTTSWSA-N 0 0 194.238 0.507 10 0 ACAERN CCC(=O)[C@]1(C)CCOC1=O 238236520 574000536 /nfs/dbraw/zinc/00/05/36/574000536.db2.gz KCGIXNCJQAEQJN-QMMMGPOBSA-N 0 0 156.181 0.919 10 0 ACAERN COC(=N)c1cncn1C 85168207 574000552 /nfs/dbraw/zinc/00/05/52/574000552.db2.gz NZMUNYMPMIRZKQ-UHFFFAOYSA-N 0 0 139.158 0.392 10 0 ACAERN Cn1cncc1-c1nccc(=O)[nH]1 85168048 574000556 /nfs/dbraw/zinc/00/05/56/574000556.db2.gz QYEORAOROQPEAO-UHFFFAOYSA-N 0 0 176.179 0.583 10 0 ACAERN COc1ccc([C@@H]([NH3+])C(=O)[O-])cc1N 104478198 574000559 /nfs/dbraw/zinc/00/05/59/574000559.db2.gz WCQVJDZNSANVNS-MRVPVSSYSA-N 0 0 196.206 0.362 10 0 ACAERN CC(C)c1cn[nH]c(=O)c1 104481662 574000571 /nfs/dbraw/zinc/00/05/71/574000571.db2.gz CEPTYYHFMYEZJW-UHFFFAOYSA-N 0 0 138.170 0.893 10 0 ACAERN Cc1nc(N)ccc1[C@@H]([NH3+])CC(=O)[O-] 104480170 574000576 /nfs/dbraw/zinc/00/05/76/574000576.db2.gz GLJQFNSUOYSMSB-ZETCQYMHSA-N 0 0 195.222 0.447 10 0 ACAERN N[C@H](C[NH3+])c1ccc(C(=O)[O-])c(O)c1 104479588 574000590 /nfs/dbraw/zinc/00/05/90/574000590.db2.gz VUHZRRRFGRMNIS-SSDOTTSWSA-N 0 0 196.206 0.049 10 0 ACAERN CCNc1cncc(N)n1 82285587 574000608 /nfs/dbraw/zinc/00/06/08/574000608.db2.gz PNXJBZNICYDIKG-UHFFFAOYSA-N 0 0 138.174 0.491 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1cccc(CO)c1 104480151 574000650 /nfs/dbraw/zinc/00/06/50/574000650.db2.gz CCDYZZRBBDIDRW-JTQLQIEISA-N 0 0 195.218 0.437 10 0 ACAERN C[C@@]([NH3+])(CC(=O)[O-])c1ncccc1O 104477414 574000678 /nfs/dbraw/zinc/00/06/78/574000678.db2.gz OUJYXQIQBLUAOK-SECBINFHSA-N 0 0 196.206 0.436 10 0 ACAERN CCOC(=O)N[C@@H]1CCC(=O)NC1 82276716 574000692 /nfs/dbraw/zinc/00/06/92/574000692.db2.gz PTXLKJFJZZFAMT-ZCFIWIBFSA-N 0 0 186.211 0.011 10 0 ACAERN Cc1nn(C)c(C2N=NC(=O)O2)c1N 85167029 574000696 /nfs/dbraw/zinc/00/06/96/574000696.db2.gz HODJSVVTAJXOAO-UHFFFAOYSA-N 0 0 195.182 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/nfs/dbraw/zinc/00/07/66/574000766.db2.gz OETGQZGYEWEVHG-SECBINFHSA-N 0 0 196.206 0.349 10 0 ACAERN COC(=O)Cc1nnc(SC)o1 259262726 574000776 /nfs/dbraw/zinc/00/07/76/574000776.db2.gz RLIFDIICCPEAQH-UHFFFAOYSA-N 0 0 188.208 0.507 10 0 ACAERN Cc1cc(-c2n[nH]c(C)n2)n(C)n1 85165646 574000780 /nfs/dbraw/zinc/00/07/80/574000780.db2.gz VMXUYABBRHXMEQ-UHFFFAOYSA-N 0 0 177.211 0.822 10 0 ACAERN CCCS(=O)(=O)C1(C[NH3+])CCC1 259262851 574000787 /nfs/dbraw/zinc/00/07/87/574000787.db2.gz PYWJHHZOQICJCN-UHFFFAOYSA-N 0 0 191.296 0.693 10 0 ACAERN C[C@H]1NC(=O)C[C@H]1c1cncn1C 85182875 574000809 /nfs/dbraw/zinc/00/08/09/574000809.db2.gz BAELEZVBVLCBFF-RNFRBKRXSA-N 0 0 179.223 0.412 10 0 ACAERN Cc1cc(-c2nc(N)ns2)n(C)n1 85165975 574000821 /nfs/dbraw/zinc/00/08/21/574000821.db2.gz VFPALKWBTGSPOH-UHFFFAOYSA-N 0 0 195.251 0.829 10 0 ACAERN Cc1c(O)cccc1[C@@](C)([NH3+])C(=O)[O-] 104477726 574000826 /nfs/dbraw/zinc/00/08/26/574000826.db2.gz WSTTWYGUDPJQTG-SNVBAGLBSA-N 0 0 195.218 0.959 10 0 ACAERN CCc1cc(C(=O)NC)n(CC)n1 85166608 574000842 /nfs/dbraw/zinc/00/08/42/574000842.db2.gz NZVVCRRHTGYWMK-UHFFFAOYSA-N 0 0 181.239 0.825 10 0 ACAERN CCC[NH2+][C@@H](C(=O)[O-])[C@@H](C)OC 82291772 574000846 /nfs/dbraw/zinc/00/08/46/574000846.db2.gz LSNJGLKYIRONNT-RNFRBKRXSA-N 0 0 175.228 0.474 10 0 ACAERN O=C(CN1CCCOC1=O)NC1CC1 82299206 574000864 /nfs/dbraw/zinc/00/08/64/574000864.db2.gz QORRMKMMGQQUGA-UHFFFAOYSA-N 0 0 198.222 0.107 10 0 ACAERN Cc1nc([C@@H](N)c2cncn2C)no1 85171026 574000879 /nfs/dbraw/zinc/00/08/79/574000879.db2.gz YDNDEWJLHKNEOC-ZETCQYMHSA-N 0 0 193.210 0.160 10 0 ACAERN Cn1cncc1[C@@H](O)c1ccnn1C 85171611 574000906 /nfs/dbraw/zinc/00/09/06/574000906.db2.gz DRDRYRSRTAMXSP-VIFPVBQESA-N 0 0 192.222 0.235 10 0 ACAERN Cn1cncc1[C@H](O)c1ccnn1C 85171608 574002380 /nfs/dbraw/zinc/00/23/80/574002380.db2.gz DRDRYRSRTAMXSP-SECBINFHSA-N 0 0 192.222 0.235 10 0 ACAERN C[C@H]1CC(c2cncn2C)=NN=C1N 85169404 574002388 /nfs/dbraw/zinc/00/23/88/574002388.db2.gz STAFMFGBSBQGHI-LURJTMIESA-N 0 0 191.238 0.521 10 0 ACAERN Cn1cncc1[C@@H](O)[C@@H]1CCOC1 85171502 574002406 /nfs/dbraw/zinc/00/24/06/574002406.db2.gz GWIQSECTMPKAES-APPZFPTMSA-N 0 0 182.223 0.490 10 0 ACAERN Cc1nn(C)c(C(=O)NC(C)C)c1N 85166733 574002416 /nfs/dbraw/zinc/00/24/16/574002416.db2.gz OLARLSGPWJSRHE-UHFFFAOYSA-N 0 0 196.254 0.449 10 0 ACAERN CCCC[C@H](OC(=O)C=O)C(C)=O 238237586 574002418 /nfs/dbraw/zinc/00/24/18/574002418.db2.gz XJFJHHILHWLLRO-QMMMGPOBSA-N 0 0 186.207 0.876 10 0 ACAERN CCC1=C(CC)[C@H]2C(=O)NC(=O)N[C@@H]12 238237920 574002430 /nfs/dbraw/zinc/00/24/30/574002430.db2.gz XCOQEDVCSZKYQY-SFYZADRCSA-N 0 0 194.234 0.941 10 0 ACAERN O=C([O-])CC[NH2+]CCc1ccc[nH]1 82291789 574002433 /nfs/dbraw/zinc/00/24/33/574002433.db2.gz SLIPRPJSJKDFDR-UHFFFAOYSA-N 0 0 182.223 0.622 10 0 ACAERN Cn1cncc1[C@H](O)c1cccnc1 85171551 574002444 /nfs/dbraw/zinc/00/24/44/574002444.db2.gz FHAWXVPAHUXJGT-SNVBAGLBSA-N 0 0 189.218 0.897 10 0 ACAERN CCC[NH2+][C@H](C(=O)[O-])[C@@H](C)OC 82291769 574002449 /nfs/dbraw/zinc/00/24/49/574002449.db2.gz LSNJGLKYIRONNT-RQJHMYQMSA-N 0 0 175.228 0.474 10 0 ACAERN CC(C)NC(=O)c1coc(N)n1 82298858 574002458 /nfs/dbraw/zinc/00/24/58/574002458.db2.gz YTGFJGNVURORNT-UHFFFAOYSA-N 0 0 169.184 0.395 10 0 ACAERN CC[NH2+][C@@H](C)C[P@@](=O)([O-])O 238238380 574002466 /nfs/dbraw/zinc/00/24/66/574002466.db2.gz JIURRTUGQMCCKO-YFKPBYRVSA-N 0 0 167.145 0.162 10 0 ACAERN CCC1=C(CC)[C@H]2C(=O)NC(=O)N[C@H]12 238237881 574002497 /nfs/dbraw/zinc/00/24/97/574002497.db2.gz XCOQEDVCSZKYQY-HTQZYQBOSA-N 0 0 194.234 0.941 10 0 ACAERN CCC1=C(CC)[C@@H]2NC(=O)NC(=O)[C@@H]12 238238121 574002515 /nfs/dbraw/zinc/00/25/15/574002515.db2.gz XCOQEDVCSZKYQY-YUMQZZPRSA-N 0 0 194.234 0.941 10 0 ACAERN Cn1cncc1[C@H]1CC(=O)CCO1 85182502 574002553 /nfs/dbraw/zinc/00/25/53/574002553.db2.gz WBWIUPQINMSOOI-SECBINFHSA-N 0 0 180.207 0.841 10 0 ACAERN Cc1cc([C@@H]2NC(=O)[C@@H]2N)ccc1F 74246957 574002555 /nfs/dbraw/zinc/00/25/55/574002555.db2.gz DMYFSOWGENVYRG-BDAKNGLRSA-N 0 0 194.209 0.632 10 0 ACAERN Cn1cncc1[C@@H]1COC(=O)N1 85182768 574002561 /nfs/dbraw/zinc/00/25/61/574002561.db2.gz DNGQJKAAZBZSOA-YFKPBYRVSA-N 0 0 167.168 0.201 10 0 ACAERN CCCNC(=O)c1cnoc1 82298393 574002575 /nfs/dbraw/zinc/00/25/75/574002575.db2.gz OVOLDEYIEXFLCS-UHFFFAOYSA-N 0 0 154.169 0.814 10 0 ACAERN CCN(CC)[C@H](C[NH2+]C)C(=O)[O-] 82291767 574002578 /nfs/dbraw/zinc/00/25/78/574002578.db2.gz LKSCAGYRWSRCIG-SSDOTTSWSA-N 0 0 174.244 0.001 10 0 ACAERN Cn1cncc1-c1ncc(N)cn1 85167986 574002587 /nfs/dbraw/zinc/00/25/87/574002587.db2.gz AFZIXHZTAVEUPR-UHFFFAOYSA-N 0 0 175.195 0.459 10 0 ACAERN COCCNc1cncc(N)n1 82285544 574002590 /nfs/dbraw/zinc/00/25/90/574002590.db2.gz OYPXMPAITWUBII-UHFFFAOYSA-N 0 0 168.200 0.117 10 0 ACAERN Cn1cncc1[C@@H]1CNC(=O)O1 85182776 574002603 /nfs/dbraw/zinc/00/26/03/574002603.db2.gz LHQGYSGKIGEKSZ-LURJTMIESA-N 0 0 167.168 0.201 10 0 ACAERN CCC[NH2+][C@@H](C(=O)[O-])[C@H](C)OC 82291776 574002627 /nfs/dbraw/zinc/00/26/27/574002627.db2.gz LSNJGLKYIRONNT-NKWVEPMBSA-N 0 0 175.228 0.474 10 0 ACAERN C[C@H](O)c1cncn1C 85171631 574002646 /nfs/dbraw/zinc/00/26/46/574002646.db2.gz DBBKCUGGTZSDJD-YFKPBYRVSA-N 0 0 126.159 0.473 10 0 ACAERN CCN1CCCc2c1[nH]c(N)nc2=O 238237359 574002655 /nfs/dbraw/zinc/00/26/55/574002655.db2.gz HCGFYRQUVAVUCH-UHFFFAOYSA-N 0 0 194.238 0.537 10 0 ACAERN CCOC(=O)c1c(N)c(CC)nn1C 85167529 574002674 /nfs/dbraw/zinc/00/26/74/574002674.db2.gz PWJZHCZBWVZSPO-UHFFFAOYSA-N 0 0 197.238 0.741 10 0 ACAERN CCc1cc(-c2nc(N)no2)n(C)n1 85166488 574002681 /nfs/dbraw/zinc/00/26/81/574002681.db2.gz YLQSTDXLAFHLOY-UHFFFAOYSA-N 0 0 193.210 0.615 10 0 ACAERN COc1ncc([C@H](C)[NH3+])cc1C(=O)[O-] 104484683 574002729 /nfs/dbraw/zinc/00/27/29/574002729.db2.gz YXYJKQWQSHVOSD-YFKPBYRVSA-N 0 0 196.206 0.808 10 0 ACAERN Cn1cncc1-c1cc(CO)on1 85169259 574002736 /nfs/dbraw/zinc/00/27/36/574002736.db2.gz JERCWGJLSXWASV-UHFFFAOYSA-N 0 0 179.179 0.567 10 0 ACAERN FC1(F)CN(CCn2ccnc2)C1 585380418 574002737 /nfs/dbraw/zinc/00/27/37/574002737.db2.gz OEMSBUNNUUEXLZ-UHFFFAOYSA-N 0 0 187.193 0.834 10 0 ACAERN CCCSc1cc(=O)c1=O 238238552 574002747 /nfs/dbraw/zinc/00/27/47/574002747.db2.gz DRHTYLBFGVPHSV-UHFFFAOYSA-N 0 0 156.206 0.785 10 0 ACAERN Cc1cc(N)n(Cc2cncn2C)n1 85169771 574002763 /nfs/dbraw/zinc/00/27/63/574002763.db2.gz DPDWVVNVEVNTRA-UHFFFAOYSA-N 0 0 191.238 0.556 10 0 ACAERN CC(C)NC(=O)c1ccncc1O 82298866 574002770 /nfs/dbraw/zinc/00/27/70/574002770.db2.gz AVHZXGLMFQSSIN-UHFFFAOYSA-N 0 0 180.207 0.925 10 0 ACAERN FC1(F)CCN(Cc2ncon2)C1 585380262 574002776 /nfs/dbraw/zinc/00/27/76/574002776.db2.gz LAXSXBSPTXRFJU-UHFFFAOYSA-N 0 0 189.165 0.911 10 0 ACAERN COc1ncc([C@@H](C)[NH3+])cc1C(=O)[O-] 104484688 574002790 /nfs/dbraw/zinc/00/27/90/574002790.db2.gz YXYJKQWQSHVOSD-RXMQYKEDSA-N 0 0 196.206 0.808 10 0 ACAERN CCc1cc(-c2nnc(N)o2)n(C)n1 85166307 574002797 /nfs/dbraw/zinc/00/27/97/574002797.db2.gz IWCVRBPXLOSXLU-UHFFFAOYSA-N 0 0 193.210 0.615 10 0 ACAERN Cn1cncc1[C@H]1CC(=O)NC1(C)C 85182883 574002819 /nfs/dbraw/zinc/00/28/19/574002819.db2.gz MEZRRRJPFQHCGV-SSDOTTSWSA-N 0 0 193.250 0.802 10 0 ACAERN CCc1cc(C(N)=O)n(CC)n1 85166606 574002830 /nfs/dbraw/zinc/00/28/30/574002830.db2.gz GUWALVSUKVIZOF-UHFFFAOYSA-N 0 0 167.212 0.564 10 0 ACAERN COc1ccc(O)cc1[C@@H](N)C(C)=O 104484554 574002851 /nfs/dbraw/zinc/00/28/51/574002851.db2.gz YVQGUIWARXACHI-JTQLQIEISA-N 0 0 195.218 0.990 10 0 ACAERN CC1(C)C[C@@H](CCO)C(=O)O1 238237795 574002879 /nfs/dbraw/zinc/00/28/79/574002879.db2.gz CIRWWPMFZIABDS-ZCFIWIBFSA-N 0 0 158.197 0.711 10 0 ACAERN CC(C)CNC(=O)c1coc(N)n1 82299871 574002884 /nfs/dbraw/zinc/00/28/84/574002884.db2.gz VGYIJRMJHYULFU-UHFFFAOYSA-N 0 0 183.211 0.643 10 0 ACAERN C[C@@H](O)c1cncn1C 85171633 574002887 /nfs/dbraw/zinc/00/28/87/574002887.db2.gz DBBKCUGGTZSDJD-RXMQYKEDSA-N 0 0 126.159 0.473 10 0 ACAERN C[C@@H]1CN(c2cncc(N)n2)CCO1 82285539 574002893 /nfs/dbraw/zinc/00/28/93/574002893.db2.gz LOMMPOLRFHHLCL-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@H]1NC(=O)C[C@@H]1c1cncn1C 85182878 574002901 /nfs/dbraw/zinc/00/29/01/574002901.db2.gz BAELEZVBVLCBFF-RQJHMYQMSA-N 0 0 179.223 0.412 10 0 ACAERN Cn1cncc1-c1nccc(NN)n1 85168819 574002909 /nfs/dbraw/zinc/00/29/09/574002909.db2.gz XKRNFNFAGZDBIM-UHFFFAOYSA-N 0 0 190.210 0.163 10 0 ACAERN CC1=CC[C@@H](O)N1C=O 238238034 574002929 /nfs/dbraw/zinc/00/29/29/574002929.db2.gz RWABLGKZAJTZAZ-ZCFIWIBFSA-N 0 0 127.143 0.071 10 0 ACAERN CCn1nc(C)cc1C(=O)NC(N)=O 85166239 574002938 /nfs/dbraw/zinc/00/29/38/574002938.db2.gz SEQCOPXWEIYLKE-UHFFFAOYSA-N 0 0 196.210 0.020 10 0 ACAERN C[N@@H+]1CC[C@@H](n2ccnn2)C1 585379987 574002945 /nfs/dbraw/zinc/00/29/45/574002945.db2.gz RYPLTWJHAPQXQR-SSDOTTSWSA-N 0 0 152.201 0.155 10 0 ACAERN CCC1=C(CC)[C@@H]2C(=O)NC(=O)N[C@H]12 238238086 574002959 /nfs/dbraw/zinc/00/29/59/574002959.db2.gz XCOQEDVCSZKYQY-JGVFFNPUSA-N 0 0 194.234 0.941 10 0 ACAERN CO[C@H](C)[C@H]([NH2+]CC(C)C)C(=O)[O-] 82291830 574002978 /nfs/dbraw/zinc/00/29/78/574002978.db2.gz UKHFFHYGXBKURC-SFYZADRCSA-N 0 0 189.255 0.720 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1cc(F)ccc1N 104487530 574002993 /nfs/dbraw/zinc/00/29/93/574002993.db2.gz XGJPKPABOWFILB-SECBINFHSA-N 0 0 198.197 0.666 10 0 ACAERN Cc1nn(C)c(-c2ncco2)c1N 85167187 574003017 /nfs/dbraw/zinc/00/30/17/574003017.db2.gz VZBZWPYACGWHRL-UHFFFAOYSA-N 0 0 178.195 0.966 10 0 ACAERN CCCNC(=O)N[C@H]1CC(C)=NO1 238239015 574003031 /nfs/dbraw/zinc/00/30/31/574003031.db2.gz QYXWFDCTOVECNW-SSDOTTSWSA-N 0 0 185.227 0.818 10 0 ACAERN Cn1cncc1[C@H](O)[C@H]1CCOC1 85171505 574003744 /nfs/dbraw/zinc/00/37/44/574003744.db2.gz GWIQSECTMPKAES-IONNQARKSA-N 0 0 182.223 0.490 10 0 ACAERN Cn1cncc1[C@H]1COC(=O)N1 85182771 574003751 /nfs/dbraw/zinc/00/37/51/574003751.db2.gz DNGQJKAAZBZSOA-RXMQYKEDSA-N 0 0 167.168 0.201 10 0 ACAERN CC(=O)Cn1ccn(C2CC2)c1=O 87666630 574003754 /nfs/dbraw/zinc/00/37/54/574003754.db2.gz YUJRIBARBKRLLH-UHFFFAOYSA-N 0 0 180.207 0.574 10 0 ACAERN COCCN1CC(F)(F)C1 585380400 574003764 /nfs/dbraw/zinc/00/37/64/574003764.db2.gz OCSCIRNXDKPIKN-UHFFFAOYSA-N 0 0 151.156 0.584 10 0 ACAERN Cn1cncc1C1=NNC(=N)CC1 85169386 574003768 /nfs/dbraw/zinc/00/37/68/574003768.db2.gz DGMLLIPQCJOBCE-UHFFFAOYSA-N 0 0 177.211 0.275 10 0 ACAERN FC1(F)CN(c2cnccn2)C1 585380013 574003783 /nfs/dbraw/zinc/00/37/83/574003783.db2.gz HPDBTRXRVIKAGN-UHFFFAOYSA-N 0 0 171.150 0.932 10 0 ACAERN C[C@@H]1NC(=O)C[C@H]1c1cncn1C 85182876 574003787 /nfs/dbraw/zinc/00/37/87/574003787.db2.gz BAELEZVBVLCBFF-NKWVEPMBSA-N 0 0 179.223 0.412 10 0 ACAERN Cn1cncc1[C@H](O)c1nccn1C 85171291 574003796 /nfs/dbraw/zinc/00/37/96/574003796.db2.gz CPGIQKJRCXEEKD-QMMMGPOBSA-N 0 0 192.222 0.235 10 0 ACAERN CCNC(=O)c1c(N)c(C)nn1C 85166754 574003807 /nfs/dbraw/zinc/00/38/07/574003807.db2.gz YIBBVKYXVPKACA-UHFFFAOYSA-N 0 0 182.227 0.060 10 0 ACAERN NC(=O)[C@H](O)c1ccccc1NO 223721898 574003828 /nfs/dbraw/zinc/00/38/28/574003828.db2.gz URKXMAZOBGJWJT-SSDOTTSWSA-N 0 0 182.179 0.006 10 0 ACAERN Cn1cncc1-c1cc(CCO)on1 85169261 574003848 /nfs/dbraw/zinc/00/38/48/574003848.db2.gz GAKGSUFKTURSFW-UHFFFAOYSA-N 0 0 193.206 0.610 10 0 ACAERN CN[C@@H](N)c1ccc2[nH]cnc2c1 259271347 574003851 /nfs/dbraw/zinc/00/38/51/574003851.db2.gz IWFNLQFXFPWDKK-SECBINFHSA-N 0 0 176.223 0.740 10 0 ACAERN CC(=O)CNC(=O)c1cc(C)nn1C 85165630 574003880 /nfs/dbraw/zinc/00/38/80/574003880.db2.gz RNINMNQEAQFWTP-UHFFFAOYSA-N 0 0 195.222 0.047 10 0 ACAERN CC(=O)CCc1cncn1C 85169445 574003889 /nfs/dbraw/zinc/00/38/89/574003889.db2.gz VNHXVECKBMXQKU-UHFFFAOYSA-N 0 0 152.197 0.942 10 0 ACAERN Cn1cncc1[C@@H](O)c1cncnc1 85171590 574003912 /nfs/dbraw/zinc/00/39/12/574003912.db2.gz ATVVNNHUNSXEAI-VIFPVBQESA-N 0 0 190.206 0.292 10 0 ACAERN CCC1=C(COC(C)=O)CNC1=O 238238322 574003926 /nfs/dbraw/zinc/00/39/26/574003926.db2.gz PXMSPBGTKAWUCT-UHFFFAOYSA-N 0 0 183.207 0.386 10 0 ACAERN CCC1=C(CC)[C@](C)(O)NC1=O 238238136 574003928 /nfs/dbraw/zinc/00/39/28/574003928.db2.gz WJTZGRGKLSSKSL-VIFPVBQESA-N 0 0 169.224 0.941 10 0 ACAERN CCCNC(=O)N[C@@H]1CC(C)=NO1 238238936 574003931 /nfs/dbraw/zinc/00/39/31/574003931.db2.gz QYXWFDCTOVECNW-ZETCQYMHSA-N 0 0 185.227 0.818 10 0 ACAERN CC(C)n1ccn(CCO)c1=O 87666694 574003943 /nfs/dbraw/zinc/00/39/43/574003943.db2.gz DZVMJHSTTXUFRA-UHFFFAOYSA-N 0 0 170.212 0.223 10 0 ACAERN CC(=O)[C@@H](N)c1ccc2nccn2c1 104486931 574003944 /nfs/dbraw/zinc/00/39/44/574003944.db2.gz YRPNZMZOGUDBDO-SNVBAGLBSA-N 0 0 189.218 0.923 10 0 ACAERN Cn1cncc1[C@H]1CNC(=O)O1 85182778 574003954 /nfs/dbraw/zinc/00/39/54/574003954.db2.gz LHQGYSGKIGEKSZ-ZCFIWIBFSA-N 0 0 167.168 0.201 10 0 ACAERN N[C@@H](C[NH3+])c1ccsc1C(=O)[O-] 104488035 574004012 /nfs/dbraw/zinc/00/40/12/574004012.db2.gz STMLRAHBCWPJRC-YFKPBYRVSA-N 0 0 186.236 0.405 10 0 ACAERN CC1(C)CC(=C2NCCN2)C(=O)O1 238238646 574004018 /nfs/dbraw/zinc/00/40/18/574004018.db2.gz IVTPCKLVPUETDP-ZCFIWIBFSA-N 0 0 182.223 0.330 10 0 ACAERN Cc1occ(CN2CC(O)C2)c1C=O 74245146 574004025 /nfs/dbraw/zinc/00/40/25/574004025.db2.gz YVSWPRNSCKOQOZ-UHFFFAOYSA-N 0 0 195.218 0.577 10 0 ACAERN CCCNC(=O)NC(=S)OC 238238537 574004028 /nfs/dbraw/zinc/00/40/28/574004028.db2.gz CXDFUQKAVVYIAF-UHFFFAOYSA-N 0 0 176.241 0.627 10 0 ACAERN Cc1cc(F)ncc1C[C@H]([NH3+])C(=O)[O-] 104488917 574004064 /nfs/dbraw/zinc/00/40/64/574004064.db2.gz SVTDNBYIJVNHDP-ZETCQYMHSA-N 0 0 198.197 0.484 10 0 ACAERN CCCN1CC(n2ccnn2)C1 585379377 574004068 /nfs/dbraw/zinc/00/40/68/574004068.db2.gz KKTMXLBZINHAFZ-UHFFFAOYSA-N 0 0 166.228 0.545 10 0 ACAERN Cc1nc(CN2CC(CF)C2)no1 585381093 574004089 /nfs/dbraw/zinc/00/40/89/574004089.db2.gz FQFDEMJSMYKQLW-UHFFFAOYSA-N 0 0 185.202 0.779 10 0 ACAERN FC1(F)CN(Cc2ncon2)C1 585379979 574004109 /nfs/dbraw/zinc/00/41/09/574004109.db2.gz HCFREWRLJXVQMW-UHFFFAOYSA-N 0 0 175.138 0.521 10 0 ACAERN CC(C)n1ccn(C[C@@H](C)O)c1=O 87666697 574004118 /nfs/dbraw/zinc/00/41/18/574004118.db2.gz ISNSPHLJWUFMDR-MRVPVSSYSA-N 0 0 184.239 0.612 10 0 ACAERN CCC(=O)c1c(O)cc[nH]c1=O 238238960 574004122 /nfs/dbraw/zinc/00/41/22/574004122.db2.gz LPUBLJDNACAISX-UHFFFAOYSA-N 0 0 167.164 0.673 10 0 ACAERN 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574011836 /nfs/dbraw/zinc/01/18/36/574011836.db2.gz ICDPFURZCQJFCV-LURJTMIESA-N 0 0 175.182 0.946 10 0 ACAERN CCn1cncc1Cn1cncn1 85192504 574011837 /nfs/dbraw/zinc/01/18/37/574011837.db2.gz ZOEVBZKNDUPVNQ-UHFFFAOYSA-N 0 0 177.211 0.543 10 0 ACAERN O[C@@H](c1ccncn1)C(F)F 87687056 574011842 /nfs/dbraw/zinc/01/18/42/574011842.db2.gz HVELVOKWWYJQQL-YFKPBYRVSA-N 0 0 160.123 0.775 10 0 ACAERN O=Cc1cncn1C[C@H]1CCOC1 85194835 574011883 /nfs/dbraw/zinc/01/18/83/574011883.db2.gz CHIAYJPATGYANP-MRVPVSSYSA-N 0 0 180.207 0.732 10 0 ACAERN CC(=O)[C@H](N)c1ncc(Cl)cc1N 104495469 574011890 /nfs/dbraw/zinc/01/18/90/574011890.db2.gz GEHZFWFGYOGQAX-ZETCQYMHSA-N 0 0 199.641 0.906 10 0 ACAERN [NH3+]Cc1cncn1C[C@H]1CCCOC1 85198220 574011895 /nfs/dbraw/zinc/01/18/95/574011895.db2.gz OEEASAZMVCNEQW-SECBINFHSA-N 0 0 195.266 0.768 10 0 ACAERN CNC(=O)[C@@H](C)n1cncc1C=O 85194348 574011901 /nfs/dbraw/zinc/01/19/01/574011901.db2.gz UYALKFUPEJYCRX-ZCFIWIBFSA-N 0 0 181.195 0.003 10 0 ACAERN O=C1N[C@H](c2cncn2C2CC2)CO1 85191250 574011904 /nfs/dbraw/zinc/01/19/04/574011904.db2.gz DKMXYKHHKGMRHT-ZETCQYMHSA-N 0 0 193.206 0.999 10 0 ACAERN CC[C@@H]1COC[C@@H]1[NH2+]CCC(=O)[O-] 687975197 574011949 /nfs/dbraw/zinc/01/19/49/574011949.db2.gz QTNGSLKFHHQPQA-SFYZADRCSA-N 0 0 187.239 0.476 10 0 ACAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(CO)o1 104497808 574011961 /nfs/dbraw/zinc/01/19/61/574011961.db2.gz PIZXMRJTWKNBNM-MRVPVSSYSA-N 0 0 185.179 0.030 10 0 ACAERN CC1(C)C[C@H](CO)C[C@H]1O 238247854 574011964 /nfs/dbraw/zinc/01/19/64/574011964.db2.gz XTDGLCQWWAPRFQ-RNFRBKRXSA-N 0 0 144.214 0.776 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ccncc1F 104497554 574011974 /nfs/dbraw/zinc/01/19/74/574011974.db2.gz PODLPYNCGNXABL-VIFPVBQESA-N 0 0 198.197 0.869 10 0 ACAERN CCC[C@@H](N)C(=O)OCCCOC 48631934 574011985 /nfs/dbraw/zinc/01/19/85/574011985.db2.gz OGCPMTJRDSSUPI-MRVPVSSYSA-N 0 0 189.255 0.694 10 0 ACAERN COC(OC)[C@](C)(O)C(F)F 87687212 574011995 /nfs/dbraw/zinc/01/19/95/574011995.db2.gz WKQMBVGVUTWESB-ZCFIWIBFSA-N 0 0 170.155 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CC1(C)C[C@H](CO)C[C@@H]1O 238247840 574012907 /nfs/dbraw/zinc/01/29/07/574012907.db2.gz XTDGLCQWWAPRFQ-RQJHMYQMSA-N 0 0 144.214 0.776 10 0 ACAERN COCC(=O)N(CCCO)C(C)C 48631698 574012917 /nfs/dbraw/zinc/01/29/17/574012917.db2.gz PYVMFWUCOSPHFB-UHFFFAOYSA-N 0 0 189.255 0.252 10 0 ACAERN Cc1cc(F)ncc1C[C@@H]([NH3+])C(=O)[O-] 104495148 574012973 /nfs/dbraw/zinc/01/29/73/574012973.db2.gz SVTDNBYIJVNHDP-SSDOTTSWSA-N 0 0 198.197 0.484 10 0 ACAERN CC1(C)CC(=O)[C@@H](CO)C1 238247767 574012982 /nfs/dbraw/zinc/01/29/82/574012982.db2.gz WXPQDZFEZHIZIH-ZCFIWIBFSA-N 0 0 142.198 0.984 10 0 ACAERN O=Cc1cncn1[C@@H]1CCCNC1=O 85194751 574012999 /nfs/dbraw/zinc/01/29/99/574012999.db2.gz VVIWONNNSKSFKY-MRVPVSSYSA-N 0 0 193.206 0.147 10 0 ACAERN CCOC(=O)/C=C\S(=O)(=O)CC 111376344 574013041 /nfs/dbraw/zinc/01/30/41/574013041.db2.gz SRVCCYWDCDXZFY-WAYWQWQTSA-N 0 0 192.236 0.498 10 0 ACAERN Cc1noc(CN2CC(CF)C2)n1 585381702 574013058 /nfs/dbraw/zinc/01/30/58/574013058.db2.gz VYCSVPDEGYSSRW-UHFFFAOYSA-N 0 0 185.202 0.779 10 0 ACAERN O=C1C[C@H](c2cncn2C2CC2)CN1 85191316 574013063 /nfs/dbraw/zinc/01/30/63/574013063.db2.gz OHCFIWVHXJDNDT-ZETCQYMHSA-N 0 0 191.234 0.822 10 0 ACAERN CC1=C[C@@H](CCO)OC1=O 238247631 574013066 /nfs/dbraw/zinc/01/30/66/574013066.db2.gz KVOKTXYFHPPXDQ-ZCFIWIBFSA-N 0 0 142.154 0.241 10 0 ACAERN c1ncn(Cc2cncn2C2CC2)n1 85193042 574013094 /nfs/dbraw/zinc/01/30/94/574013094.db2.gz XKNXUMALDNQPMX-UHFFFAOYSA-N 0 0 189.222 0.858 10 0 ACAERN FCC1CN(Cc2ncon2)C1 585381691 574013095 /nfs/dbraw/zinc/01/30/95/574013095.db2.gz VNLMVALJBSIGJD-UHFFFAOYSA-N 0 0 171.175 0.471 10 0 ACAERN NC(=O)NC(=O)[C@H]1CCCCS1 87682465 574013114 /nfs/dbraw/zinc/01/31/14/574013114.db2.gz XMJHTXUXJOWRKU-RXMQYKEDSA-N 0 0 188.252 0.467 10 0 ACAERN O=C1NC[C@@H](c2cncn2C2CC2)O1 85191258 574013135 /nfs/dbraw/zinc/01/31/35/574013135.db2.gz NCYYWKDJIKHEBV-QMMMGPOBSA-N 0 0 193.206 0.999 10 0 ACAERN CCOC(=O)[C@H](O)C(F)F 87687202 574013137 /nfs/dbraw/zinc/01/31/37/574013137.db2.gz VXIGGQBJVRJJDP-GSVOUGTGSA-N 0 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/nfs/dbraw/zinc/01/34/73/574013473.db2.gz ASEDIIUQXCZXDN-JTQLQIEISA-N 0 0 195.266 0.911 10 0 ACAERN CC(=O)[C@@H](N)c1cc(Cl)cnc1N 104495484 574013484 /nfs/dbraw/zinc/01/34/84/574013484.db2.gz OBZNUDGOUHYCMQ-SSDOTTSWSA-N 0 0 199.641 0.906 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1ccc(F)nc1F 104496919 574013521 /nfs/dbraw/zinc/01/35/21/574013521.db2.gz MDVCJPAUTDCIKH-YFKPBYRVSA-N 0 0 188.133 0.444 10 0 ACAERN [NH3+]Cc1ccc(-c2n[n-]c(=O)o2)cc1 104497269 574013542 /nfs/dbraw/zinc/01/35/42/574013542.db2.gz QRWLRSNNAQYJCD-UHFFFAOYSA-N 0 0 191.190 0.489 10 0 ACAERN Nc1ncnnc1-c1ccncc1 259273872 574013551 /nfs/dbraw/zinc/01/35/51/574013551.db2.gz QZKPJBUYIQSLTC-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1ccc(F)cc1[C@H]([NH3+])CC(=O)[O-] 104498775 574013552 /nfs/dbraw/zinc/01/35/52/574013552.db2.gz UIORDMFJVUTOKC-MRVPVSSYSA-N 0 0 198.197 0.882 10 0 ACAERN CO[C@H](C)C[C@H](O)c1cnccn1 128070963 574014284 /nfs/dbraw/zinc/01/42/84/574014284.db2.gz LPNOAWAPSLOONL-APPZFPTMSA-N 0 0 182.223 0.935 10 0 ACAERN Cc1nc(F)ccc1C[C@@H]([NH3+])C(=O)[O-] 104496430 574014297 /nfs/dbraw/zinc/01/42/97/574014297.db2.gz XNAWFZLBPKWJPO-SSDOTTSWSA-N 0 0 198.197 0.484 10 0 ACAERN C[NH2+]C[C@H](C(=O)[O-])C1CCC1 258466023 574014304 /nfs/dbraw/zinc/01/43/04/574014304.db2.gz YDBMFNCMJJVPMX-ZETCQYMHSA-N 0 0 157.213 0.707 10 0 ACAERN CN[C@@](C)(COC)C(F)F 87688777 574014305 /nfs/dbraw/zinc/01/43/05/574014305.db2.gz JZMBYWHVKSYVEP-LURJTMIESA-N 0 0 153.172 0.876 10 0 ACAERN C[C@H](N)C(=O)OC[C@@H]1CCCO1 48636882 574014325 /nfs/dbraw/zinc/01/43/25/574014325.db2.gz JCWZBURBPWVWKO-BQBZGAKWSA-N 0 0 173.212 0.056 10 0 ACAERN CCCc1cn2c(N)nnc2c(C)n1 238247795 574014338 /nfs/dbraw/zinc/01/43/38/574014338.db2.gz NTQYRFAYRQGIGR-UHFFFAOYSA-N 0 0 191.238 0.967 10 0 ACAERN CNCc1noc(-c2cc(C)on2)n1 85222589 574014341 /nfs/dbraw/zinc/01/43/41/574014341.db2.gz ROZUEGMCNIBWMG-UHFFFAOYSA-N 0 0 194.194 0.752 10 0 ACAERN Cn1cc(Cn2cncc2CO)cn1 85200690 574014369 /nfs/dbraw/zinc/01/43/69/574014369.db2.gz FOBVMTVXKQLYBO-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/01/45/51/574014551.db2.gz CBMKFPWOCVOSGG-UHFFFAOYSA-N 0 0 180.167 0.463 10 0 ACAERN [NH3+][C@H](C(=O)[O-])c1cnc2[nH]ccc2c1 104494757 574014585 /nfs/dbraw/zinc/01/45/85/574014585.db2.gz BHDWZXIUTIQTKA-ZETCQYMHSA-N 0 0 191.190 0.647 10 0 ACAERN COC(=O)N[C@@H](C)CCO 123375281 574014607 /nfs/dbraw/zinc/01/46/07/574014607.db2.gz SXIHALMUNQKHQE-YFKPBYRVSA-N 0 0 147.174 0.113 10 0 ACAERN C[C@H](N)C(=O)OC[C@@H]1CCCCO1 48632817 574014632 /nfs/dbraw/zinc/01/46/32/574014632.db2.gz IATQNBBUTWITLG-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN C[C@]([NH3+])(CC(=O)[O-])c1ncccc1F 104497547 574014648 /nfs/dbraw/zinc/01/46/48/574014648.db2.gz FJTXYESOSVYNMW-VIFPVBQESA-N 0 0 198.197 0.869 10 0 ACAERN O=C(c1c[nH]cn1)N1CC(CF)C1 585381767 574014668 /nfs/dbraw/zinc/01/46/68/574014668.db2.gz YNBUISXLTYVOSH-UHFFFAOYSA-N 0 0 183.186 0.451 10 0 ACAERN Cc1nc(C[C@@H]([NH3+])C(=O)[O-])ccc1F 104495130 574014673 /nfs/dbraw/zinc/01/46/73/574014673.db2.gz APDTWQMVWGDGBF-MRVPVSSYSA-N 0 0 198.197 0.484 10 0 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585383758 574020082 /nfs/dbraw/zinc/02/00/82/574020082.db2.gz FCZMLDNIORJYQJ-MRVPVSSYSA-N 0 0 192.218 0.846 10 0 ACAERN CC(C)Cn1nncc1N 258524244 574020086 /nfs/dbraw/zinc/02/00/86/574020086.db2.gz MPRMCOCAOSJGFI-UHFFFAOYSA-N 0 0 140.190 0.516 10 0 ACAERN CO[C@H](C)C[C@@H](O)c1cnn(C)c1 128133542 574020088 /nfs/dbraw/zinc/02/00/88/574020088.db2.gz YUZRPSHEPDPZRV-VXNVDRBHSA-N 0 0 184.239 0.879 10 0 ACAERN CC[C@@H]([NH2+]C(C)(C)[C@@H](C)O)C(=O)[O-] 128138347 574020095 /nfs/dbraw/zinc/02/00/95/574020095.db2.gz JERHEQLQXRXDRE-RNFRBKRXSA-N 0 0 189.255 0.599 10 0 ACAERN CO[C@@H](C)C[C@H](O)c1cnn(C)c1 128132900 574020113 /nfs/dbraw/zinc/02/01/13/574020113.db2.gz YUZRPSHEPDPZRV-CBAPKCEASA-N 0 0 184.239 0.879 10 0 ACAERN Nc1cnc(Cl)c([C@H]([NH3+])CO)c1 104508496 574020124 /nfs/dbraw/zinc/02/01/24/574020124.db2.gz REFWASRXCWARKD-ZCFIWIBFSA-N 0 0 187.630 0.309 10 0 ACAERN Cc1ccc(NC[C@H](O)CO)cc1N 85247057 574020133 /nfs/dbraw/zinc/02/01/33/574020133.db2.gz XSBMPPHKBYGTRD-VIFPVBQESA-N 0 0 196.250 0.342 10 0 ACAERN Cn1cnnc1CN[C@@H]1CCC[C@@H]1F 585385993 574020149 /nfs/dbraw/zinc/02/01/49/574020149.db2.gz NXFYWIIYTUVXOW-JGVFFNPUSA-N 0 0 198.245 0.795 10 0 ACAERN O=C1CC[C@H](n2cnccc2=O)C1 585385157 574020184 /nfs/dbraw/zinc/02/01/84/574020184.db2.gz QIDCCQBMKXSQQL-ZETCQYMHSA-N 0 0 178.191 0.537 10 0 ACAERN Cc1cccnc1NC[C@@](C)(O)CO 85253141 574020329 /nfs/dbraw/zinc/02/03/29/574020329.db2.gz YREHLFCFJDQPNT-SNVBAGLBSA-N 0 0 196.250 0.545 10 0 ACAERN CO[C@@]1(CCO)CCOC1 258524201 574020342 /nfs/dbraw/zinc/02/03/42/574020342.db2.gz MOPMGQZKZVWSIB-ZETCQYMHSA-N 0 0 146.186 0.174 10 0 ACAERN Cc1cc(N)ncc1[C@](C)([NH3+])CO 104507144 574020354 /nfs/dbraw/zinc/02/03/54/574020354.db2.gz UXYNXOCJKUKRQL-SECBINFHSA-N 0 0 181.239 0.138 10 0 ACAERN CC(C)C[C@@](C)(O)CNC#N 85230530 574020359 /nfs/dbraw/zinc/02/03/59/574020359.db2.gz SZEIBBRJZGIFIF-MRVPVSSYSA-N 0 0 156.229 0.854 10 0 ACAERN CO[C@H](C)C[C@H](O)c1cnn(C)c1 128133128 574020369 /nfs/dbraw/zinc/02/03/69/574020369.db2.gz YUZRPSHEPDPZRV-APPZFPTMSA-N 0 0 184.239 0.879 10 0 ACAERN O[C@H]1C=Cc2cccnc2[C@H]1O 111462611 574019584 /nfs/dbraw/zinc/01/95/84/574019584.db2.gz GFWXLEUSCRYCJU-CBAPKCEASA-N 0 0 163.176 0.503 10 0 ACAERN Clc1ccnc([C@@H]2C[NH2+]CCN2)c1 104515180 574021396 /nfs/dbraw/zinc/02/13/96/574021396.db2.gz JPGAEBPHUZDLHY-VIFPVBQESA-N 0 0 197.669 0.969 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(C=O)nc1 104511390 574021401 /nfs/dbraw/zinc/02/14/01/574021401.db2.gz MAWBJZIVEFYLMX-VIFPVBQESA-N 0 0 194.190 0.153 10 0 ACAERN C[C@H]([NH2+]C(C)(C)[C@H](C)O)C(=O)[O-] 128152922 574021425 /nfs/dbraw/zinc/02/14/25/574021425.db2.gz IPXHPXTWRSANGM-WDSKDSINSA-N 0 0 175.228 0.209 10 0 ACAERN C[C@@H]([NH3+])c1cncc(C(N)=O)c1 104516347 574021509 /nfs/dbraw/zinc/02/15/09/574021509.db2.gz GLHOLYNSSKFOPO-RXMQYKEDSA-N 0 0 165.196 0.200 10 0 ACAERN O=C1CCC[C@]12NCCS2 104511273 574021524 /nfs/dbraw/zinc/02/15/24/574021524.db2.gz OJUWTBPWQGWWNE-SSDOTTSWSA-N 0 0 157.238 0.772 10 0 ACAERN CC(=O)N1CC(CF)C1 585390428 574021525 /nfs/dbraw/zinc/02/15/25/574021525.db2.gz SIXCFUKBYPOOMP-UHFFFAOYSA-N 0 0 131.150 0.434 10 0 ACAERN COCCC(=O)N1CC(CF)C1 585390229 574021561 /nfs/dbraw/zinc/02/15/61/574021561.db2.gz IROICTWGNHYIAI-UHFFFAOYSA-N 0 0 175.203 0.451 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]2CCOCC[C@H]21 107461035 574021572 /nfs/dbraw/zinc/02/15/72/574021572.db2.gz BVAPONBOKZIYDP-RNJXMRFFSA-N 0 0 185.223 0.086 10 0 ACAERN O=C1CCC[C@@]12NCCS2 104511266 574021575 /nfs/dbraw/zinc/02/15/75/574021575.db2.gz OJUWTBPWQGWWNE-ZETCQYMHSA-N 0 0 157.238 0.772 10 0 ACAERN CCCCCN1CC[C@@H](O)C1=O 259277691 574021656 /nfs/dbraw/zinc/02/16/56/574021656.db2.gz GJKDNOUSANPXSY-MRVPVSSYSA-N 0 0 171.240 0.770 10 0 ACAERN Nc1cccc(N2CC[C@@H](O)C2)[nH+]1 87727407 574021666 /nfs/dbraw/zinc/02/16/66/574021666.db2.gz PVRABEMROXGPLC-SSDOTTSWSA-N 0 0 179.223 0.235 10 0 ACAERN Nc1cccc(N2CC[C@H](O)C2)[nH+]1 87727405 574021676 /nfs/dbraw/zinc/02/16/76/574021676.db2.gz PVRABEMROXGPLC-ZETCQYMHSA-N 0 0 179.223 0.235 10 0 ACAERN CN[C@H](NN)c1ccc(F)c(F)c1 259278442 574021711 /nfs/dbraw/zinc/02/17/11/574021711.db2.gz PEDIHTCJYMGOSV-MRVPVSSYSA-N 0 0 187.193 0.646 10 0 ACAERN CNC(=O)N1CC(CF)C1 585390253 574021722 /nfs/dbraw/zinc/02/17/22/574021722.db2.gz KDVGBAJORRTUAM-UHFFFAOYSA-N 0 0 146.165 0.227 10 0 ACAERN Nc1c2c(nn1C1CC1)COC2 258524336 574021735 /nfs/dbraw/zinc/02/17/35/574021735.db2.gz MTDPJAYHHPZGOO-UHFFFAOYSA-N 0 0 165.196 0.830 10 0 ACAERN CCON[C@H]1COC[C@H]1C 687975286 574021738 /nfs/dbraw/zinc/02/17/38/574021738.db2.gz UKJKJKKFEZRMLL-RQJHMYQMSA-N 0 0 145.202 0.562 10 0 ACAERN Nc1ncn(C2C3(CC3)C23CC3)n1 715223176 574021762 /nfs/dbraw/zinc/02/17/62/574021762.db2.gz LUFLGCAZXSTULX-UHFFFAOYSA-N 0 0 176.223 0.975 10 0 ACAERN C[C@@H](O)CNc1cccc(N)[nH+]1 87725885 574021774 /nfs/dbraw/zinc/02/17/74/574021774.db2.gz HBTXRINFFSBUMF-ZCFIWIBFSA-N 0 0 167.212 0.457 10 0 ACAERN COC(=O)[C@H](C)Nc1cncc(N)n1 87724183 574021812 /nfs/dbraw/zinc/02/18/12/574021812.db2.gz NKUSFDCRLCUJGW-YFKPBYRVSA-N 0 0 196.210 0.032 10 0 ACAERN O=C1C[C@@H](O)CCN1C1CCCC1 259277700 574021813 /nfs/dbraw/zinc/02/18/13/574021813.db2.gz GJLMKWHXTOEWJI-VIFPVBQESA-N 0 0 183.251 0.912 10 0 ACAERN C[C@@H]([NH3+])c1ccc(N)cc1C(=O)[O-] 104510036 574021831 /nfs/dbraw/zinc/02/18/31/574021831.db2.gz NNRKALZJFYWIGA-RXMQYKEDSA-N 0 0 180.207 0.987 10 0 ACAERN Cc1nc(N)ccc1[C@@H]1COCCN1 104510157 574021834 /nfs/dbraw/zinc/02/18/34/574021834.db2.gz IOKKQIKCMZKLBI-VIFPVBQESA-N 0 0 193.250 0.633 10 0 ACAERN Nc1cccc(NC2CC(O)C2)[nH+]1 87726653 574021872 /nfs/dbraw/zinc/02/18/72/574021872.db2.gz VGVXHERDMUDQRP-UHFFFAOYSA-N 0 0 179.223 0.599 10 0 ACAERN CCCn1c(=O)[nH]cc(C(C)=O)c1=O 87723522 574021885 /nfs/dbraw/zinc/02/18/85/574021885.db2.gz LKOIKODSQAZFAC-UHFFFAOYSA-N 0 0 196.206 0.149 10 0 ACAERN Nc1cncc(OC[C@H]2CCOC2)n1 87725365 574021909 /nfs/dbraw/zinc/02/19/09/574021909.db2.gz ZVFJLFKIFJQHDQ-ZETCQYMHSA-N 0 0 195.222 0.474 10 0 ACAERN Cc1cc([C@@H]2COCC[NH2+]2)c[nH]c1=O 104515948 574021929 /nfs/dbraw/zinc/02/19/29/574021929.db2.gz LSVAAYRDECPRCF-VIFPVBQESA-N 0 0 194.234 0.757 10 0 ACAERN Oc1cncc([C@@H]2COCCN2)c1 104513097 574021959 /nfs/dbraw/zinc/02/19/59/574021959.db2.gz CLONVKLYRFUGHM-VIFPVBQESA-N 0 0 180.207 0.448 10 0 ACAERN C[C@@H](O)CCNc1cccc(N)[nH+]1 87726555 574021972 /nfs/dbraw/zinc/02/19/72/574021972.db2.gz NVJKLJYPMZMJOV-SSDOTTSWSA-N 0 0 181.239 0.847 10 0 ACAERN O=Cc1ccc([C@@H]2COCCN2)cn1 104513688 574022011 /nfs/dbraw/zinc/02/20/11/574022011.db2.gz QGLHTTXBQJSGMH-JTQLQIEISA-N 0 0 192.218 0.555 10 0 ACAERN [NH3+]CC1(c2n[n-]c(=S)o2)CC1 259278940 574022012 /nfs/dbraw/zinc/02/20/12/574022012.db2.gz SWLTXIQPTIFJDB-UHFFFAOYSA-N 0 0 171.225 0.349 10 0 ACAERN Cc1cc([C@@H]2COCCN2)cnc1N 104510165 574022043 /nfs/dbraw/zinc/02/20/43/574022043.db2.gz SRLUUYXUPCKAJZ-VIFPVBQESA-N 0 0 193.250 0.633 10 0 ACAERN Nc1cncc(OCC2CC2)n1 87725300 574022051 /nfs/dbraw/zinc/02/20/51/574022051.db2.gz YTBPMUJXKMVCTR-UHFFFAOYSA-N 0 0 165.196 0.848 10 0 ACAERN C[C@H]1S[C@@H]1C[C@H]([NH3+])C(=O)[O-] 87722868 574022060 /nfs/dbraw/zinc/02/20/60/574022060.db2.gz KUYNDOOSKGGDRI-MROZADKFSA-N 0 0 161.226 0.292 10 0 ACAERN Nc1cccc(N2CCC[C@@H](O)C2)[nH+]1 87727291 574022069 /nfs/dbraw/zinc/02/20/69/574022069.db2.gz YTULCWNSXFWNTN-MRVPVSSYSA-N 0 0 193.250 0.625 10 0 ACAERN Nc1cccc(N2CCC(O)CC2)[nH+]1 87726868 574022087 /nfs/dbraw/zinc/02/20/87/574022087.db2.gz KFVBTUNXKBNEAW-UHFFFAOYSA-N 0 0 193.250 0.625 10 0 ACAERN CC(=O)c1c[nH]c(=O)n(C2CC2)c1=O 87723510 574022108 /nfs/dbraw/zinc/02/21/08/574022108.db2.gz SDGWLDVRYNFLIW-UHFFFAOYSA-N 0 0 194.190 0.074 10 0 ACAERN CC(C)[C@H](CO)Nc1cncc(N)n1 87724548 574022114 /nfs/dbraw/zinc/02/21/14/574022114.db2.gz MQTUTNZWVFINJZ-ZETCQYMHSA-N 0 0 196.254 0.488 10 0 ACAERN Nc1cccc(N2CCCOCC2)[nH+]1 87731396 574022124 /nfs/dbraw/zinc/02/21/24/574022124.db2.gz XTQRHHCDXYELFK-UHFFFAOYSA-N 0 0 193.250 0.891 10 0 ACAERN CO[C@H](C)C[C@H](O)Cc1nccn1C 128148673 574022133 /nfs/dbraw/zinc/02/21/33/574022133.db2.gz SWVDFGYQJQNHGM-BDAKNGLRSA-N 0 0 198.266 0.749 10 0 ACAERN CNC(=O)[C@H](C)Nc1cccc(N)[nH+]1 87726183 574022227 /nfs/dbraw/zinc/02/22/27/574022227.db2.gz RSLBOLYZAXSNSL-LURJTMIESA-N 0 0 194.238 0.210 10 0 ACAERN CO[C@H](C)C[C@@H](O)Cc1nccn1C 128149165 574022248 /nfs/dbraw/zinc/02/22/48/574022248.db2.gz SWVDFGYQJQNHGM-RKDXNWHRSA-N 0 0 198.266 0.749 10 0 ACAERN C[C@H](F)[C@]([NH3+])(C(=O)[O-])C1CC1 258524291 574022282 /nfs/dbraw/zinc/02/22/82/574022282.db2.gz MRQBNUKQQLFRQI-MHTLYPKNSA-N 0 0 161.176 0.537 10 0 ACAERN CC(=O)N1C[C@@H](O)CC1(C)C 259278883 574022319 /nfs/dbraw/zinc/02/23/19/574022319.db2.gz UYFOEGNRGUQHEL-ZETCQYMHSA-N 0 0 157.213 0.378 10 0 ACAERN Cc1nc(C)n(-c2cncc(N)n2)n1 87725491 574022358 /nfs/dbraw/zinc/02/23/58/574022358.db2.gz WFCMTWBWPHCSCV-UHFFFAOYSA-N 0 0 190.210 0.256 10 0 ACAERN C[C@H](O)CN(C)c1cccc(N)[nH+]1 87727378 574022371 /nfs/dbraw/zinc/02/23/71/574022371.db2.gz FSTZESCPFJRZNO-ZETCQYMHSA-N 0 0 181.239 0.481 10 0 ACAERN O=C1C[C@H](O)CCN1C1CCCC1 259277696 574022379 /nfs/dbraw/zinc/02/23/79/574022379.db2.gz GJLMKWHXTOEWJI-SECBINFHSA-N 0 0 183.251 0.912 10 0 ACAERN C[C@@H](CO)Nc1cccc(N)[nH+]1 87725887 574022396 /nfs/dbraw/zinc/02/23/96/574022396.db2.gz AGEBFGZTRBVSRG-LURJTMIESA-N 0 0 167.212 0.457 10 0 ACAERN Nc1cncc(Sc2nc[nH]n2)n1 87725553 574022417 /nfs/dbraw/zinc/02/24/17/574022417.db2.gz VGXPZLBISOBUND-UHFFFAOYSA-N 0 0 194.223 0.328 10 0 ACAERN C[C@@H](F)[C@@]([NH3+])(C(=O)[O-])C1CC1 258524287 574022438 /nfs/dbraw/zinc/02/24/38/574022438.db2.gz MRQBNUKQQLFRQI-FBCQKBJTSA-N 0 0 161.176 0.537 10 0 ACAERN COC(=O)[C@@H](C)Nc1cncc(N)n1 87724184 574022454 /nfs/dbraw/zinc/02/24/54/574022454.db2.gz NKUSFDCRLCUJGW-RXMQYKEDSA-N 0 0 196.210 0.032 10 0 ACAERN Nc1cccc(N2CCC[C@H](O)C2)[nH+]1 87727290 574022458 /nfs/dbraw/zinc/02/24/58/574022458.db2.gz YTULCWNSXFWNTN-QMMMGPOBSA-N 0 0 193.250 0.625 10 0 ACAERN CC(C)Nc1cncc(N)n1 87724141 574022465 /nfs/dbraw/zinc/02/24/65/574022465.db2.gz JUAMJYROLOEIJO-UHFFFAOYSA-N 0 0 152.201 0.879 10 0 ACAERN CCCNc1cncc(N)n1 87724138 574022529 /nfs/dbraw/zinc/02/25/29/574022529.db2.gz ZOZBQYZFGRXIQI-UHFFFAOYSA-N 0 0 152.201 0.881 10 0 ACAERN Fc1cccnc1[C@H]1C[NH2+]CCN1 104514424 574022567 /nfs/dbraw/zinc/02/25/67/574022567.db2.gz PPCGAZDXXNWYEH-MRVPVSSYSA-N 0 0 181.214 0.455 10 0 ACAERN C[C@@H](F)[C@]([NH3+])(C(=O)[O-])C1CC1 258524286 574022596 /nfs/dbraw/zinc/02/25/96/574022596.db2.gz MRQBNUKQQLFRQI-CLZZGJSISA-N 0 0 161.176 0.537 10 0 ACAERN Cc1cc(N)ncc1[C@@H]1COCCN1 104511773 574022600 /nfs/dbraw/zinc/02/26/00/574022600.db2.gz CESRKILLUBGOLY-VIFPVBQESA-N 0 0 193.250 0.633 10 0 ACAERN O=C(Cn1ccnc1)N1CC(CF)C1 585390243 574022604 /nfs/dbraw/zinc/02/26/04/574022604.db2.gz JHNUPHDSLYEPHM-UHFFFAOYSA-N 0 0 197.213 0.311 10 0 ACAERN Nc1cncc(Nn2cccc2)n1 87724528 574022620 /nfs/dbraw/zinc/02/26/20/574022620.db2.gz VMXOOSIHIIDOEO-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN Nc1cccc(NCc2cn[nH]c2)[nH+]1 87725994 574022632 /nfs/dbraw/zinc/02/26/32/574022632.db2.gz YGPCWQRJVIZQPA-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN O=C(Cn1cccc1)N1CC(CF)C1 585390252 574022657 /nfs/dbraw/zinc/02/26/57/574022657.db2.gz KDUDCBQQIFHHDU-UHFFFAOYSA-N 0 0 196.225 0.916 10 0 ACAERN CCCN(CCO)c1cncc(N)n1 87724861 574022664 /nfs/dbraw/zinc/02/26/64/574022664.db2.gz IEXIKPVVENWXAP-UHFFFAOYSA-N 0 0 196.254 0.268 10 0 ACAERN CN(CC(C)(C)O)c1cccc(N)[nH+]1 87731560 574022668 /nfs/dbraw/zinc/02/26/68/574022668.db2.gz WUHBLKPGTGKXRL-UHFFFAOYSA-N 0 0 195.266 0.871 10 0 ACAERN C[NH+](C)CCSc1cncc(N)n1 87725717 574022680 /nfs/dbraw/zinc/02/26/80/574022680.db2.gz IUZRTCQSCXYZQG-UHFFFAOYSA-N 0 0 198.295 0.713 10 0 ACAERN C[N@@H+]1CC[C@@H](C/C=C/C(=O)[O-])C1 259279795 574022681 /nfs/dbraw/zinc/02/26/81/574022681.db2.gz MDRCJSXEFIXDTF-BYDTYLDUSA-N 0 0 169.224 0.969 10 0 ACAERN O=C(Cn1cccn1)N1CC(CF)C1 585390569 574022689 /nfs/dbraw/zinc/02/26/89/574022689.db2.gz ZSAIBUQIXHQXHI-UHFFFAOYSA-N 0 0 197.213 0.311 10 0 ACAERN Nc1cccc(NCc2cc[nH]n2)[nH+]1 87726067 574022692 /nfs/dbraw/zinc/02/26/92/574022692.db2.gz GVIQZJPAJWRUIV-UHFFFAOYSA-N 0 0 189.222 0.999 10 0 ACAERN Nc1cccc(NC[C@@H](O)C2CC2)[nH+]1 87726405 574022699 /nfs/dbraw/zinc/02/26/99/574022699.db2.gz ULQJLQQABRKISG-MRVPVSSYSA-N 0 0 193.250 0.847 10 0 ACAERN CCN(CCO)CC(=O)c1ccco1 49136393 574022718 /nfs/dbraw/zinc/02/27/18/574022718.db2.gz KGMHGZDWVYMYOG-UHFFFAOYSA-N 0 0 197.234 0.777 10 0 ACAERN C[C@H](CO)CNc1cccc(N)[nH+]1 87726518 574022724 /nfs/dbraw/zinc/02/27/24/574022724.db2.gz JKGIHEIVKVIGTC-ZETCQYMHSA-N 0 0 181.239 0.704 10 0 ACAERN CC[C@@H](CO)Nc1cccc(N)[nH+]1 87725879 574022809 /nfs/dbraw/zinc/02/28/09/574022809.db2.gz DJVASJISNUASDX-ZETCQYMHSA-N 0 0 181.239 0.847 10 0 ACAERN Cc1cc(CO)cnc1-n1cncn1 87718510 574022853 /nfs/dbraw/zinc/02/28/53/574022853.db2.gz DHIQUCFVTSRMCI-UHFFFAOYSA-N 0 0 190.206 0.463 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]1[NH2+]C1CCCC1 259277741 574022871 /nfs/dbraw/zinc/02/28/71/574022871.db2.gz OAVGTFZCDOAYMD-HTQZYQBOSA-N 0 0 169.224 0.992 10 0 ACAERN C[C@H](O)C(C)(C)[NH2+][C@H](C)C(=O)[O-] 128153123 574022882 /nfs/dbraw/zinc/02/28/82/574022882.db2.gz IPXHPXTWRSANGM-RITPCOANSA-N 0 0 175.228 0.209 10 0 ACAERN Cn1nccc1C(=O)N1CC(CF)C1 585390378 574022893 /nfs/dbraw/zinc/02/28/93/574022893.db2.gz PLAWWRDOOZKLSZ-UHFFFAOYSA-N 0 0 197.213 0.462 10 0 ACAERN CN(CCO)c1cccc(N)[nH+]1 87727063 574022909 /nfs/dbraw/zinc/02/29/09/574022909.db2.gz SKNXGJKIOKQNOG-UHFFFAOYSA-N 0 0 167.212 0.092 10 0 ACAERN C[C@@H]1CN(c2cccc(N)[nH+]2)CCO1 87726749 574022995 /nfs/dbraw/zinc/02/29/95/574022995.db2.gz PKDSXYKWHUWSTB-MRVPVSSYSA-N 0 0 193.250 0.889 10 0 ACAERN Nc1cncc([C@@H]2COCCN2)c1 104513683 574022998 /nfs/dbraw/zinc/02/29/98/574022998.db2.gz UFQPNBCBWGXTLP-VIFPVBQESA-N 0 0 179.223 0.325 10 0 ACAERN C[C@H](F)[C@@]([NH3+])(C(=O)[O-])C1CC1 258524289 574023003 /nfs/dbraw/zinc/02/30/03/574023003.db2.gz MRQBNUKQQLFRQI-FFWSUHOLSA-N 0 0 161.176 0.537 10 0 ACAERN CC(C)[C@H](CO)Nc1cnc(N)cn1 87733131 574024900 /nfs/dbraw/zinc/02/49/00/574024900.db2.gz RBVWJMATGZISRH-ZETCQYMHSA-N 0 0 196.254 0.488 10 0 ACAERN CSCCNc1cnc(N)cn1 87732827 574024917 /nfs/dbraw/zinc/02/49/17/574024917.db2.gz VGKIHPZWYHKZKI-UHFFFAOYSA-N 0 0 184.268 0.834 10 0 ACAERN C[C@H]1COCCN1c1cnc(N)cn1 87733461 574024931 /nfs/dbraw/zinc/02/49/31/574024931.db2.gz HCOHBBHCMNQUPP-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN O=Cc1cn(CC(F)F)nn1 85271580 574024932 /nfs/dbraw/zinc/02/49/32/574024932.db2.gz FNUYAYBTXKYZHC-UHFFFAOYSA-N 0 0 161.111 0.356 10 0 ACAERN CC(C)(CO)Nc1cnc(N)cn1 87732341 574024934 /nfs/dbraw/zinc/02/49/34/574024934.db2.gz ZPWCHDRVJFQQDR-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN [NH3+]C[C@@H]1CSC[C@H]1C(=O)[O-] 259280166 574024937 /nfs/dbraw/zinc/02/49/37/574024937.db2.gz MGYVDUKLMSSLCA-RFZPGFLSSA-N 0 0 161.226 0.009 10 0 ACAERN C[C@H]1C[C@H]1Nc1cnc(N)cn1 87732779 574024947 /nfs/dbraw/zinc/02/49/47/574024947.db2.gz GGCSHYNFSXLOPI-NTSWFWBYSA-N 0 0 164.212 0.879 10 0 ACAERN C[C@H](O)/C=C\c1cnn(C)n1 393606701 574024957 /nfs/dbraw/zinc/02/49/57/574024957.db2.gz BSKRCGFKFMFCAO-SYDCGGLASA-N 0 0 153.185 0.209 10 0 ACAERN C/C=C(\N)C(=O)OCC 104520504 574024997 /nfs/dbraw/zinc/02/49/97/574024997.db2.gz KAOHYMHKNXJUFY-HYXAFXHYSA-N 0 0 129.159 0.412 10 0 ACAERN Cc1ccnc([C@@](C)([NH3+])C(=O)[O-])c1 104517054 574025005 /nfs/dbraw/zinc/02/50/05/574025005.db2.gz URITXGMGJHCPML-SECBINFHSA-N 0 0 180.207 0.649 10 0 ACAERN Cc1c(N)noc1-c1cn[nH]c1 85278095 574025006 /nfs/dbraw/zinc/02/50/06/574025006.db2.gz NQQLIJPOWKQBQX-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN CCOC(=O)[C@H](N)[C@@H](O)c1ccco1 85274781 574025011 /nfs/dbraw/zinc/02/50/11/574025011.db2.gz QSPHATSUUUCGQA-SFYZADRCSA-N 0 0 199.206 0.203 10 0 ACAERN Nc1cnc(O[C@H]2CCOC2)cn1 87734375 574025016 /nfs/dbraw/zinc/02/50/16/574025016.db2.gz FULZSYBMIZMXLS-LURJTMIESA-N 0 0 181.195 0.227 10 0 ACAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(O)cn1 104518452 574025026 /nfs/dbraw/zinc/02/50/26/574025026.db2.gz ZKPJIVOKVNMZNO-QMMMGPOBSA-N 0 0 182.179 0.046 10 0 ACAERN O=C([C@@H]1CCCO1)N1CC(CF)C1 585390101 574025037 /nfs/dbraw/zinc/02/50/37/574025037.db2.gz DCJYUHVROMCRFA-QMMMGPOBSA-N 0 0 187.214 0.593 10 0 ACAERN O=Cc1cn([C@H]2CCC[C@H]2O)nn1 85272096 574025039 /nfs/dbraw/zinc/02/50/39/574025039.db2.gz BBNCUMROQNSABR-JGVFFNPUSA-N 0 0 181.195 0.177 10 0 ACAERN Nc1cnc(N2CCC[C@@H](O)C2)cn1 87733751 574025049 /nfs/dbraw/zinc/02/50/49/574025049.db2.gz QFZOVSAJPWRTCV-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN CCNC(=O)[C@H](C)NCC(F)F 49200735 574025051 /nfs/dbraw/zinc/02/50/51/574025051.db2.gz QMODUDNASCFITG-YFKPBYRVSA-N 0 0 180.198 0.366 10 0 ACAERN COC[C@H](C)Nc1cnc(N)cn1 87732217 574025064 /nfs/dbraw/zinc/02/50/64/574025064.db2.gz PSEVMMNXKBQBBR-LURJTMIESA-N 0 0 182.227 0.506 10 0 ACAERN Nc1cnc(OC2CCOCC2)cn1 87734320 574025068 /nfs/dbraw/zinc/02/50/68/574025068.db2.gz ACCWIARVYPFBHA-UHFFFAOYSA-N 0 0 195.222 0.617 10 0 ACAERN Nc1cnc(NC[C@H]2CCOC2)cn1 87732485 574025078 /nfs/dbraw/zinc/02/50/78/574025078.db2.gz SOIALKXRXDMBAX-SSDOTTSWSA-N 0 0 194.238 0.507 10 0 ACAERN CC[C@@](C)(CO)Nc1cnc(N)cn1 87732979 574025082 /nfs/dbraw/zinc/02/50/82/574025082.db2.gz VLKODTFUABBUAU-VIFPVBQESA-N 0 0 196.254 0.632 10 0 ACAERN O=C1NCCCn2cncc21 104522640 574025098 /nfs/dbraw/zinc/02/50/98/574025098.db2.gz XTFYDLXXNBDUTF-UHFFFAOYSA-N 0 0 151.169 0.017 10 0 ACAERN COC[C@@H](O)[C@]1(C)CCCCO1 87762410 574025103 /nfs/dbraw/zinc/02/51/03/574025103.db2.gz BXPNCBVROWDIGB-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN COC[C@H](O)[C@@]1(C)CCCCO1 87762411 574025116 /nfs/dbraw/zinc/02/51/16/574025116.db2.gz BXPNCBVROWDIGB-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN CC[C@@H](CO)Nc1cnc(N)cn1 87732330 574025143 /nfs/dbraw/zinc/02/51/43/574025143.db2.gz GEBWBZPOQUFMTI-LURJTMIESA-N 0 0 182.227 0.242 10 0 ACAERN COC[C@H](O)[C@]1(C)CCCCO1 87762412 574025155 /nfs/dbraw/zinc/02/51/55/574025155.db2.gz BXPNCBVROWDIGB-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN Cc1cc(N)nc(Cn2cncn2)n1 87735414 574025177 /nfs/dbraw/zinc/02/51/77/574025177.db2.gz MPDHZUYLGHRPQK-UHFFFAOYSA-N 0 0 190.210 0.007 10 0 ACAERN Nc1cnc(NCc2ncc[nH]2)cn1 87733033 574025185 /nfs/dbraw/zinc/02/51/85/574025185.db2.gz LWMXYNSWJCKCMH-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN C[C@H]1CN(c2cnc(N)cn2)CCO1 87733211 574025210 /nfs/dbraw/zinc/02/52/10/574025210.db2.gz PROHVFBEDKVAPR-ZETCQYMHSA-N 0 0 194.238 0.284 10 0 ACAERN C[C@H]1CCN(c2cnc(N)cn2)C1 87733542 574025237 /nfs/dbraw/zinc/02/52/37/574025237.db2.gz GZVVFKZCIVRGGO-ZETCQYMHSA-N 0 0 178.239 0.905 10 0 ACAERN C[C@@H]1CCN(c2cnc(N)cn2)C1 87733539 574025255 /nfs/dbraw/zinc/02/52/55/574025255.db2.gz GZVVFKZCIVRGGO-SSDOTTSWSA-N 0 0 178.239 0.905 10 0 ACAERN Cc1cc(N)nc(CN2CCCC2)n1 87735274 574025266 /nfs/dbraw/zinc/02/52/66/574025266.db2.gz ZGXYLLIUMKKHLZ-UHFFFAOYSA-N 0 0 192.266 0.963 10 0 ACAERN Nc1cnc(OC[C@H]2CCOC2)cn1 87734326 574025302 /nfs/dbraw/zinc/02/53/02/574025302.db2.gz IRUKSMNXQRDVTN-ZETCQYMHSA-N 0 0 195.222 0.474 10 0 ACAERN O=Cc1cn([C@H]2CCCC[C@H]2O)nn1 85271767 574025307 /nfs/dbraw/zinc/02/53/07/574025307.db2.gz WHTZDQAVUGIQJW-DTWKUNHWSA-N 0 0 195.222 0.567 10 0 ACAERN CCCNc1cnc(N)cn1 87732174 574025313 /nfs/dbraw/zinc/02/53/13/574025313.db2.gz YNWXHOUPTOCDEA-UHFFFAOYSA-N 0 0 152.201 0.881 10 0 ACAERN O=Cc1cn([C@@H]2CCC[C@H]2O)nn1 85272095 574025319 /nfs/dbraw/zinc/02/53/19/574025319.db2.gz BBNCUMROQNSABR-HTQZYQBOSA-N 0 0 181.195 0.177 10 0 ACAERN CC[C@@H]([NH3+])c1cc(CO)ccn1 104521237 574025321 /nfs/dbraw/zinc/02/53/21/574025321.db2.gz NUBJOCGWTSBNCV-MRVPVSSYSA-N 0 0 166.224 0.984 10 0 ACAERN CCN(C)Cc1nc(C)cc(N)n1 87735308 574025323 /nfs/dbraw/zinc/02/53/23/574025323.db2.gz JMIJKSZQCTURCW-UHFFFAOYSA-N 0 0 180.255 0.819 10 0 ACAERN CCCN(C)c1cnc(N)cn1 87733394 574025347 /nfs/dbraw/zinc/02/53/47/574025347.db2.gz NEVYEIMDFHOUQJ-UHFFFAOYSA-N 0 0 166.228 0.905 10 0 ACAERN Cc1ccncc1[C@](C)([NH3+])CO 104520686 574025352 /nfs/dbraw/zinc/02/53/52/574025352.db2.gz ADIHVUZWAVAEJK-SECBINFHSA-N 0 0 166.224 0.556 10 0 ACAERN Nc1cnc(NC[C@@H]2CCOC2)cn1 87732482 574025364 /nfs/dbraw/zinc/02/53/64/574025364.db2.gz SOIALKXRXDMBAX-ZETCQYMHSA-N 0 0 194.238 0.507 10 0 ACAERN CC[NH2+][C@@H](C(=O)[O-])c1cn(C)nc1C 128159354 574025367 /nfs/dbraw/zinc/02/53/67/574025367.db2.gz FBTFIZCTRDSHPT-MRVPVSSYSA-N 0 0 197.238 0.464 10 0 ACAERN Cc1ncn(-c2cnc(N)cn2)c1C 87734467 574025368 /nfs/dbraw/zinc/02/53/68/574025368.db2.gz VQYYYJVXIKPABM-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Nc1cnc(N2CCC[C@@H]2CO)cn1 87733704 574025373 /nfs/dbraw/zinc/02/53/73/574025373.db2.gz BBZGUQQSDFHFRP-SSDOTTSWSA-N 0 0 194.238 0.020 10 0 ACAERN CN[C@@H](C(=O)OC)c1cn(C)nc1C 128166288 574025379 /nfs/dbraw/zinc/02/53/79/574025379.db2.gz FYDSQPPQFCGXCP-MRVPVSSYSA-N 0 0 197.238 0.162 10 0 ACAERN O=C1CO[C@@H](c2ccsc2)CN1 104523797 574025407 /nfs/dbraw/zinc/02/54/07/574025407.db2.gz HQKYIUJPIPYVFI-SSDOTTSWSA-N 0 0 183.232 0.936 10 0 ACAERN CN[C@@]1(C(F)(F)F)CCOC1 85276758 574025415 /nfs/dbraw/zinc/02/54/15/574025415.db2.gz SXXLYWDIRVQJHY-YFKPBYRVSA-N 0 0 169.146 0.927 10 0 ACAERN Nc1cnc(NC2CC2)cn1 87732186 574025451 /nfs/dbraw/zinc/02/54/51/574025451.db2.gz YTMRMVQKQIRIDX-UHFFFAOYSA-N 0 0 150.185 0.633 10 0 ACAERN O=Cc1cn(Cc2cscn2)nn1 85271774 574025467 /nfs/dbraw/zinc/02/54/67/574025467.db2.gz INHMRWVEQTYQCE-UHFFFAOYSA-N 0 0 194.219 0.595 10 0 ACAERN C[NH2+][C@H](CO)c1ccoc1 104523752 574025487 /nfs/dbraw/zinc/02/54/87/574025487.db2.gz OAFCYZUWFXNXHJ-SSDOTTSWSA-N 0 0 141.170 0.532 10 0 ACAERN CC[C@H](CO)Nc1cnc(N)cn1 87732332 574025496 /nfs/dbraw/zinc/02/54/96/574025496.db2.gz GEBWBZPOQUFMTI-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN Cc1n[nH]cc1-c1cc(N)no1 85278409 574025516 /nfs/dbraw/zinc/02/55/16/574025516.db2.gz XMQPFMRUBXCCSO-UHFFFAOYSA-N 0 0 164.168 0.955 10 0 ACAERN CCCCOCC[C@@H]([NH3+])C(=O)[O-] 49262418 574025520 /nfs/dbraw/zinc/02/55/20/574025520.db2.gz MNWJQZSYVCOGQD-SSDOTTSWSA-N 0 0 175.228 0.605 10 0 ACAERN Cc1ccc([C@](C)([NH3+])CO)cn1 104520692 574025531 /nfs/dbraw/zinc/02/55/31/574025531.db2.gz SXNAUJPEORKNRT-SECBINFHSA-N 0 0 166.224 0.556 10 0 ACAERN Nc1cnc(N2CCSCC2)cn1 87733357 574025559 /nfs/dbraw/zinc/02/55/59/574025559.db2.gz KGWPPJZRPQUJJM-UHFFFAOYSA-N 0 0 196.279 0.612 10 0 ACAERN Nc1cnc(NCc2cn[nH]c2)cn1 87732448 574025563 /nfs/dbraw/zinc/02/55/63/574025563.db2.gz XZLIQQFWQMBQPC-UHFFFAOYSA-N 0 0 190.210 0.394 10 0 ACAERN Cc1nc(C)n(-c2cccc(N)n2)n1 87731937 574025584 /nfs/dbraw/zinc/02/55/84/574025584.db2.gz SPDTYSHSKOVYGY-UHFFFAOYSA-N 0 0 189.222 0.861 10 0 ACAERN Nc1cnc(Nn2cccc2)cn1 87733098 574025588 /nfs/dbraw/zinc/02/55/88/574025588.db2.gz SLBQUSWUHNCADZ-UHFFFAOYSA-N 0 0 175.195 0.736 10 0 ACAERN Cn1cc(Nc2cnc(N)cn2)cn1 87732391 574025592 /nfs/dbraw/zinc/02/55/92/574025592.db2.gz CKYQSWDMYXECNR-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN C[C@@H]1COCCN1c1cnc(N)cn1 87733459 574025594 /nfs/dbraw/zinc/02/55/94/574025594.db2.gz HCOHBBHCMNQUPP-SSDOTTSWSA-N 0 0 194.238 0.284 10 0 ACAERN Oc1cncc([C@@H]2CC[NH2+]2)c1 104521291 574025608 /nfs/dbraw/zinc/02/56/08/574025608.db2.gz KGXUKRSRNHSFOO-QMMMGPOBSA-N 0 0 150.181 0.822 10 0 ACAERN CCO[C@@H](C)C(=O)c1cnnn1C 128108417 574027603 /nfs/dbraw/zinc/02/76/03/574027603.db2.gz JLENGLAADBNZNC-LURJTMIESA-N 0 0 183.211 0.423 10 0 ACAERN [O-]c1cnc([C@@H]2CCC[NH2+]2)nc1 258524717 574027628 /nfs/dbraw/zinc/02/76/28/574027628.db2.gz NHIMPIQBPINOGT-ZETCQYMHSA-N 0 0 165.196 0.607 10 0 ACAERN C[C@]1(c2ncnc(N)n2)CCCCO1 87764895 574027715 /nfs/dbraw/zinc/02/77/15/574027715.db2.gz CVQIBXRFDYAUGV-SECBINFHSA-N 0 0 194.238 0.870 10 0 ACAERN CC[C@@H](O)CCNC(=O)OC 131810694 574027751 /nfs/dbraw/zinc/02/77/51/574027751.db2.gz FSKSIXAOPPNZFN-ZCFIWIBFSA-N 0 0 161.201 0.503 10 0 ACAERN CC(C)CCOCC[C@@H]([NH3+])C(=O)[O-] 49266250 574027765 /nfs/dbraw/zinc/02/77/65/574027765.db2.gz UAVJTWUVAWTAHE-MRVPVSSYSA-N 0 0 189.255 0.851 10 0 ACAERN C[C@H](CN1CCCC1)[NH2+]CC(=O)[O-] 49180174 574027808 /nfs/dbraw/zinc/02/78/08/574027808.db2.gz IZVCVYMOEGBTPB-MRVPVSSYSA-N 0 0 186.255 0.145 10 0 ACAERN CSC[C@@H](C)NC(=O)OCCO 128102778 574027910 /nfs/dbraw/zinc/02/79/10/574027910.db2.gz RWCYOCMNZDISLQ-ZCFIWIBFSA-N 0 0 193.268 0.456 10 0 ACAERN CC(C)CCOCC[C@H]([NH3+])C(=O)[O-] 49266247 574027955 /nfs/dbraw/zinc/02/79/55/574027955.db2.gz UAVJTWUVAWTAHE-QMMMGPOBSA-N 0 0 189.255 0.851 10 0 ACAERN CC(C)CCOCC[NH2+]CC(=O)[O-] 49267483 574027996 /nfs/dbraw/zinc/02/79/96/574027996.db2.gz PTKSWNAEDJIJOW-UHFFFAOYSA-N 0 0 189.255 0.723 10 0 ACAERN O=C([O-])[C@@H]1C2CC(C2)[N@@H+]1C1CC1 258467016 574028049 /nfs/dbraw/zinc/02/80/49/574028049.db2.gz HTFYBALYVWVMSQ-PSZVVPIUSA-N 0 0 167.208 0.696 10 0 ACAERN [O-]c1cnc([C@H]2CCC[NH2+]2)nc1 258524704 574028065 /nfs/dbraw/zinc/02/80/65/574028065.db2.gz NHIMPIQBPINOGT-SSDOTTSWSA-N 0 0 165.196 0.607 10 0 ACAERN C[C@@]1(c2noc(CO)n2)CCCCO1 87764879 574028092 /nfs/dbraw/zinc/02/80/92/574028092.db2.gz GZZYBVMTDFWIRV-VIFPVBQESA-N 0 0 198.222 0.978 10 0 ACAERN C[C@@]1(c2n[nH]c(CO)n2)CCCCO1 87764962 574028094 /nfs/dbraw/zinc/02/80/94/574028094.db2.gz BMDYBCIUBQNJLI-VIFPVBQESA-N 0 0 197.238 0.713 10 0 ACAERN CCOC(=O)[C@@H](N)c1cn(C)nc1C 128171869 574028177 /nfs/dbraw/zinc/02/81/77/574028177.db2.gz PCHXMKHRYIRWLV-QMMMGPOBSA-N 0 0 197.238 0.291 10 0 ACAERN C[NH2+][C@H](C)c1nc(C(=O)[O-])c[nH]1 258467084 574028262 /nfs/dbraw/zinc/02/82/62/574028262.db2.gz HUJVDAYCPAWORM-SCSAIBSYSA-N 0 0 169.184 0.388 10 0 ACAERN C[C@]1(c2noc(CO)n2)CCCCO1 87764877 574028303 /nfs/dbraw/zinc/02/83/03/574028303.db2.gz GZZYBVMTDFWIRV-SECBINFHSA-N 0 0 198.222 0.978 10 0 ACAERN CC[C@H](O)CCNC(=O)OC 131810514 574028351 /nfs/dbraw/zinc/02/83/51/574028351.db2.gz FSKSIXAOPPNZFN-LURJTMIESA-N 0 0 161.201 0.503 10 0 ACAERN C[C@@H](O)C(C)(C)NCc1ncccn1 128170138 574028380 /nfs/dbraw/zinc/02/83/80/574028380.db2.gz YOEHRXBLZIVYFJ-MRVPVSSYSA-N 0 0 195.266 0.726 10 0 ACAERN C[C@@]1(c2ncnc(N)n2)CCCCO1 87764897 574028391 /nfs/dbraw/zinc/02/83/91/574028391.db2.gz CVQIBXRFDYAUGV-VIFPVBQESA-N 0 0 194.238 0.870 10 0 ACAERN C[NH2+][C@H](C(=O)[O-])[C@H](C(C)C)N(C)C 259284728 574028425 /nfs/dbraw/zinc/02/84/25/574028425.db2.gz VGLMKAQWRPYGRK-YUMQZZPRSA-N 0 0 188.271 0.245 10 0 ACAERN Cc1ccc2nnc(CO)n2c1 258466996 574028467 /nfs/dbraw/zinc/02/84/67/574028467.db2.gz HTEZGKOUDOHPSZ-UHFFFAOYSA-N 0 0 163.180 0.530 10 0 ACAERN CC[C@@H](COC)N1CN[C@H](C)C1=O 128119003 574029897 /nfs/dbraw/zinc/02/98/97/574029897.db2.gz BVIWSTRZRCRBFZ-SFYZADRCSA-N 0 0 186.255 0.189 10 0 ACAERN C/C=C/[C@H]1O[C@H]1C(=O)N(C)C 111910206 574029034 /nfs/dbraw/zinc/02/90/34/574029034.db2.gz IHYOLUFJCROMGJ-XIMOZBJHSA-N 0 0 155.197 0.418 10 0 ACAERN C[NH2+][C@@H](C(=O)[O-])[C@H](C(C)C)N(C)C 259284724 574029079 /nfs/dbraw/zinc/02/90/79/574029079.db2.gz VGLMKAQWRPYGRK-SFYZADRCSA-N 0 0 188.271 0.245 10 0 ACAERN C[C@@H](C[NH3+])SCC(=O)[O-] 85300233 574029092 /nfs/dbraw/zinc/02/90/92/574029092.db2.gz WTNOLYXFSHVQQO-BYPYZUCNSA-N 0 0 149.215 0.151 10 0 ACAERN CC[C@@H]1CS(=O)(=O)[C@@H](C)CN1 85305327 574029108 /nfs/dbraw/zinc/02/91/08/574029108.db2.gz APQMTWXMAADCNY-NKWVEPMBSA-N 0 0 177.269 0.172 10 0 ACAERN C/C=C/[C@@H]1O[C@H]1C(=O)N(C)C 111910208 574029201 /nfs/dbraw/zinc/02/92/01/574029201.db2.gz IHYOLUFJCROMGJ-LYNIJRAASA-N 0 0 155.197 0.418 10 0 ACAERN CC1(C)CC[C@](O)(C(N)=O)C1 87773446 574029211 /nfs/dbraw/zinc/02/92/11/574029211.db2.gz UMZOUQJKMYZPTI-MRVPVSSYSA-N 0 0 157.213 0.413 10 0 ACAERN CN1CC2(CC2)OC(=O)N1 258467142 574029224 /nfs/dbraw/zinc/02/92/24/574029224.db2.gz HVAMSVRYGZZXQX-UHFFFAOYSA-N 0 0 142.158 0.106 10 0 ACAERN CC[C@H](O)c1ncc2c(n1)OCCO2 223762792 574029275 /nfs/dbraw/zinc/02/92/75/574029275.db2.gz WUIOTSDNMMFMDL-LURJTMIESA-N 0 0 196.206 0.691 10 0 ACAERN C[C@@H](C[NH3+])S[C@H](C)C(=O)[O-] 85300227 574029310 /nfs/dbraw/zinc/02/93/10/574029310.db2.gz LFZRKEHJRGNROI-CRCLSJGQSA-N 0 0 163.242 0.540 10 0 ACAERN COCc1ccc(OC)nn1 259284065 574029332 /nfs/dbraw/zinc/02/93/32/574029332.db2.gz ALQWGOJJXOFDIG-UHFFFAOYSA-N 0 0 154.169 0.632 10 0 ACAERN CN(C(=O)Cn1ccc(N)n1)C1CC1 49305444 574029361 /nfs/dbraw/zinc/02/93/61/574029361.db2.gz VKRDUAKOQYXMSI-UHFFFAOYSA-N 0 0 194.238 0.086 10 0 ACAERN COC(=O)c1nnc(SC)o1 259284335 574029365 /nfs/dbraw/zinc/02/93/65/574029365.db2.gz TYEQNZHCHKBNDP-UHFFFAOYSA-N 0 0 174.181 0.578 10 0 ACAERN C/C=C/[C@@H]1O[C@H]1C(=O)NCC 111910442 574029485 /nfs/dbraw/zinc/02/94/85/574029485.db2.gz IIMOYWJZLHXECK-FXWAVASWSA-N 0 0 155.197 0.466 10 0 ACAERN C[C@H](S[C@H](C)C[NH3+])C(=O)[O-] 85300224 574029511 /nfs/dbraw/zinc/02/95/11/574029511.db2.gz LFZRKEHJRGNROI-UHNVWZDZSA-N 0 0 163.242 0.540 10 0 ACAERN CC[C@@H](O)c1ncc2c(n1)OCCO2 223762856 574029512 /nfs/dbraw/zinc/02/95/12/574029512.db2.gz WUIOTSDNMMFMDL-ZCFIWIBFSA-N 0 0 196.206 0.691 10 0 ACAERN Cn1ccnc1C(=O)COC1CC1 716948932 574029578 /nfs/dbraw/zinc/02/95/78/574029578.db2.gz UXUPESKRKNOKIU-UHFFFAOYSA-N 0 0 180.207 0.782 10 0 ACAERN CCc1nnc(C)nc1N 259284415 574029593 /nfs/dbraw/zinc/02/95/93/574029593.db2.gz RPIYRJPWNMLRJZ-UHFFFAOYSA-N 0 0 138.174 0.325 10 0 ACAERN C/C=C/[C@H]1O[C@H]1C(=O)OC 111910265 574029597 /nfs/dbraw/zinc/02/95/97/574029597.db2.gz OABIHRYCORZCOW-BYVKAKODSA-N 0 0 142.154 0.503 10 0 ACAERN Cc1nnn2cc(N)cnc12 258467118 574029630 /nfs/dbraw/zinc/02/96/30/574029630.db2.gz HUVQZGDPAZFULQ-UHFFFAOYSA-N 0 0 149.157 0.015 10 0 ACAERN [NH3+][C@@H](C(=O)[O-])[C@@H](F)C1CCC1 258467101 574029648 /nfs/dbraw/zinc/02/96/48/574029648.db2.gz HUOPFOCBMQPIAS-NTSWFWBYSA-N 0 0 161.176 0.537 10 0 ACAERN C/C=C/[C@@H]1O[C@@H]1C(=O)NCC 111910440 574029658 /nfs/dbraw/zinc/02/96/58/574029658.db2.gz IIMOYWJZLHXECK-LFROJCBFSA-N 0 0 155.197 0.466 10 0 ACAERN C[C@@H]1Nc2cc(CO)ccc2OC1=O 259283470 574029696 /nfs/dbraw/zinc/02/96/96/574029696.db2.gz PRWGKXNKMYAVLT-LURJTMIESA-N 0 0 193.202 0.898 10 0 ACAERN C/C=C/[C@@H]1O[C@H]1C(=O)OC 111910267 574029699 /nfs/dbraw/zinc/02/96/99/574029699.db2.gz OABIHRYCORZCOW-NBZFHMRBSA-N 0 0 142.154 0.503 10 0 ACAERN CCC[C@H]1CS(=O)(=O)[C@@H](C)CN1 85305369 574029735 /nfs/dbraw/zinc/02/97/35/574029735.db2.gz GBCJXGRNYDUEQA-YUMQZZPRSA-N 0 0 191.296 0.562 10 0 ACAERN C[C@@H](C[NH3+])SCCC(=O)[O-] 85300327 574029766 /nfs/dbraw/zinc/02/97/66/574029766.db2.gz FAMJALMNHQZUOF-YFKPBYRVSA-N 0 0 163.242 0.542 10 0 ACAERN CCC[C@@H]1CS(=O)(=O)[C@@H](C)CN1 85305366 574029788 /nfs/dbraw/zinc/02/97/88/574029788.db2.gz GBCJXGRNYDUEQA-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN CN[C@H](NN)c1cccs1 259283713 574029872 /nfs/dbraw/zinc/02/98/72/574029872.db2.gz PNTCVKQWQNFWKJ-ZCFIWIBFSA-N 0 0 157.242 0.429 10 0 ACAERN Nc1cccnc1N[C@@H]1CCOC1 87783165 574032479 /nfs/dbraw/zinc/03/24/79/574032479.db2.gz KZBKNIARZJPINL-SSDOTTSWSA-N 0 0 179.223 0.865 10 0 ACAERN CONCCF 87775274 574031587 /nfs/dbraw/zinc/03/15/87/574031587.db2.gz VMRAVKRBJKINJM-UHFFFAOYSA-N 0 0 93.101 0.107 10 0 ACAERN [NH3+]C1(c2ccc[nH]2)COC1 259286579 574031598 /nfs/dbraw/zinc/03/15/98/574031598.db2.gz PRPGRRDIZJIJFY-UHFFFAOYSA-N 0 0 138.170 0.199 10 0 ACAERN C[C@H]([NH3+])CSCC(=O)[O-] 85309038 574031613 /nfs/dbraw/zinc/03/16/13/574031613.db2.gz DTQHHOLRBVGAIZ-BYPYZUCNSA-N 0 0 149.215 0.151 10 0 ACAERN COCCCc1c(CO)cnn1C 259286557 574031618 /nfs/dbraw/zinc/03/16/18/574031618.db2.gz PVXBWILUSIBAMY-UHFFFAOYSA-N 0 0 184.239 0.491 10 0 ACAERN CCN1C[C@@H](CCCO)OCC1=O 259286256 574031654 /nfs/dbraw/zinc/03/16/54/574031654.db2.gz KQIFARRTMZETMG-MRVPVSSYSA-N 0 0 187.239 0.006 10 0 ACAERN O=C([O-])CCC[NH2+]CCF 87776265 574031724 /nfs/dbraw/zinc/03/17/24/574031724.db2.gz WBPMISPCTQSKJA-UHFFFAOYSA-N 0 0 149.165 0.410 10 0 ACAERN C[C@H]([NH3+])CSCCC(=O)[O-] 85309091 574031750 /nfs/dbraw/zinc/03/17/50/574031750.db2.gz AOKJQWOEBLAJMW-YFKPBYRVSA-N 0 0 163.242 0.542 10 0 ACAERN O=C1CCN(CCF)CC1 87775525 574031810 /nfs/dbraw/zinc/03/18/10/574031810.db2.gz WLIKSPZTZNRTRZ-UHFFFAOYSA-N 0 0 145.177 0.621 10 0 ACAERN [NH3+][C@H](CSCCF)C(=O)[O-] 87775631 574031822 /nfs/dbraw/zinc/03/18/22/574031822.db2.gz KYRATRJNCYQUDD-SCSAIBSYSA-N 0 0 167.205 0.101 10 0 ACAERN C[C@H]([NH2+]CCF)C(=O)[O-] 87776261 574031823 /nfs/dbraw/zinc/03/18/23/574031823.db2.gz KAYLGQUSCMDKLC-BYPYZUCNSA-N 0 0 135.138 0.019 10 0 ACAERN NC(=S)CCF 87775412 574031850 /nfs/dbraw/zinc/03/18/50/574031850.db2.gz FPAKGBIBMXDGNC-UHFFFAOYSA-N 0 0 107.153 0.632 10 0 ACAERN C[C@H]1CS(=O)(=O)C[C@@H](C2CC2)N1 85312134 574031855 /nfs/dbraw/zinc/03/18/55/574031855.db2.gz HGLFSAKDCUDENY-XPUUQOCRSA-N 0 0 189.280 0.172 10 0 ACAERN C[C@@H]1CS(=O)(=O)[C@H]2CCC[C@@H]2N1 85312162 574031859 /nfs/dbraw/zinc/03/18/59/574031859.db2.gz POQPIHJIJHFWFL-CSMHCCOUSA-N 0 0 189.280 0.314 10 0 ACAERN C[C@H]([NH3+])CS[C@H](C)C(=O)[O-] 85309032 574031901 /nfs/dbraw/zinc/03/19/01/574031901.db2.gz HCGHYHAFHLFQJB-CRCLSJGQSA-N 0 0 163.242 0.540 10 0 ACAERN Cc1nc(=O)[nH]c2c1COCC2 258468916 574031915 /nfs/dbraw/zinc/03/19/15/574031915.db2.gz HXDBFGAITFDPAM-UHFFFAOYSA-N 0 0 166.180 0.563 10 0 ACAERN CC[C@@H]1CN[C@H](C)CS1(=O)=O 85312329 574031949 /nfs/dbraw/zinc/03/19/49/574031949.db2.gz FCXRJCADXXVKHP-RNFRBKRXSA-N 0 0 177.269 0.172 10 0 ACAERN COc1c(C(C)(C)C)c(=O)c1=O 143732992 574032056 /nfs/dbraw/zinc/03/20/56/574032056.db2.gz QGBXLGKASSBHGD-UHFFFAOYSA-N 0 0 168.192 0.589 10 0 ACAERN CCC[C@@H]1CS(=O)(=O)C[C@H](C)N1 85312322 574032059 /nfs/dbraw/zinc/03/20/59/574032059.db2.gz PXZLCAPCEABQOR-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN C[C@@H]([NH3+])CS[C@H](C)C(=O)[O-] 85309035 574032082 /nfs/dbraw/zinc/03/20/82/574032082.db2.gz HCGHYHAFHLFQJB-RFZPGFLSSA-N 0 0 163.242 0.540 10 0 ACAERN C[C@@H]1N[C@H](C)CS(=O)(=O)[C@@H]1C 85312207 574032129 /nfs/dbraw/zinc/03/21/29/574032129.db2.gz WVFKWPUEDOUXKQ-DSYKOEDSSA-N 0 0 177.269 0.170 10 0 ACAERN C[C@@H]([NH3+])CSCC(=O)[O-] 85309040 574032142 /nfs/dbraw/zinc/03/21/42/574032142.db2.gz DTQHHOLRBVGAIZ-SCSAIBSYSA-N 0 0 149.215 0.151 10 0 ACAERN O=C1CC=C2C(=O)OCC[C@@H]2C1 143721325 574032144 /nfs/dbraw/zinc/03/21/44/574032144.db2.gz UDPYIHMTLBVEOC-ZCFIWIBFSA-N 0 0 166.176 0.839 10 0 ACAERN O=C([O-])[C@@]1(CCF)CCC[NH2+]C1 87776521 574032154 /nfs/dbraw/zinc/03/21/54/574032154.db2.gz OKUMPISMBQLFOV-MRVPVSSYSA-N 0 0 175.203 0.800 10 0 ACAERN COC(=O)O[C@H]1C=C[C@@H](O)C1 143793876 574032171 /nfs/dbraw/zinc/03/21/71/574032171.db2.gz HBEYYLVIXAPDMT-RITPCOANSA-N 0 0 158.153 0.459 10 0 ACAERN CC[C@H]1CN[C@H](C)CS1(=O)=O 85312331 574032186 /nfs/dbraw/zinc/03/21/86/574032186.db2.gz FCXRJCADXXVKHP-RQJHMYQMSA-N 0 0 177.269 0.172 10 0 ACAERN Cc1noc(CNCCF)n1 87774832 574032193 /nfs/dbraw/zinc/03/21/93/574032193.db2.gz JKTPZMGOXPFGGG-UHFFFAOYSA-N 0 0 159.164 0.437 10 0 ACAERN CC[C@H]1CS(=O)(=O)C[C@@H](C)N1 85312320 574032205 /nfs/dbraw/zinc/03/22/05/574032205.db2.gz FWRJJOQYSMGWHT-RQJHMYQMSA-N 0 0 177.269 0.172 10 0 ACAERN CCOC(=O)CNCCF 87774792 574032214 /nfs/dbraw/zinc/03/22/14/574032214.db2.gz RCPODRPHBVFOKK-UHFFFAOYSA-N 0 0 149.165 0.109 10 0 ACAERN C[C@@H]1CS(=O)(=O)C[C@@H](C2CC2)N1 85312132 574032226 /nfs/dbraw/zinc/03/22/26/574032226.db2.gz HGLFSAKDCUDENY-SVRRBLITSA-N 0 0 189.280 0.172 10 0 ACAERN CC(=O)c1c[n+]([O-])ccc1C 143739627 574032242 /nfs/dbraw/zinc/03/22/42/574032242.db2.gz DPBNEUHSNNJSDN-UHFFFAOYSA-N 0 0 151.165 0.831 10 0 ACAERN CCOc1ccc(C(N)=O)c(O)c1 143789674 574032252 /nfs/dbraw/zinc/03/22/52/574032252.db2.gz JEEUXCDMPVHXAH-UHFFFAOYSA-N 0 0 181.191 0.890 10 0 ACAERN C[C@H]1CS(=O)(=O)C[C@H](C2CC2)N1 85312129 574032264 /nfs/dbraw/zinc/03/22/64/574032264.db2.gz HGLFSAKDCUDENY-POYBYMJQSA-N 0 0 189.280 0.172 10 0 ACAERN CC[C@@H]1CN[C@@H](C)CS1(=O)=O 85312333 574032270 /nfs/dbraw/zinc/03/22/70/574032270.db2.gz FCXRJCADXXVKHP-NKWVEPMBSA-N 0 0 177.269 0.172 10 0 ACAERN COc1ccccc1C(=O)[C@H](N)CO 259286902 574032279 /nfs/dbraw/zinc/03/22/79/574032279.db2.gz VIUPMAATFLMHAA-MRVPVSSYSA-N 0 0 195.218 0.198 10 0 ACAERN C[C@@H]([NH3+])CSCCC(=O)[O-] 85309092 574032294 /nfs/dbraw/zinc/03/22/94/574032294.db2.gz AOKJQWOEBLAJMW-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN C[C@@H]1CS(=O)(=O)[C@@H]2CCC[C@@H]2N1 85312158 574032303 /nfs/dbraw/zinc/03/23/03/574032303.db2.gz POQPIHJIJHFWFL-GJMOJQLCSA-N 0 0 189.280 0.314 10 0 ACAERN C[C@H]([NH3+])CS[C@@H](C)C(=O)[O-] 85309029 574032340 /nfs/dbraw/zinc/03/23/40/574032340.db2.gz HCGHYHAFHLFQJB-WHFBIAKZSA-N 0 0 163.242 0.540 10 0 ACAERN COc1ccccc1C(=O)[C@@H](N)CO 259286907 574032410 /nfs/dbraw/zinc/03/24/10/574032410.db2.gz VIUPMAATFLMHAA-QMMMGPOBSA-N 0 0 195.218 0.198 10 0 ACAERN CC(C)OCCN(C)C(N)=O 87781983 574032464 /nfs/dbraw/zinc/03/24/64/574032464.db2.gz ORZNQDNRTSRZPV-UHFFFAOYSA-N 0 0 160.217 0.422 10 0 ACAERN CNc1cn2ccnc2c(N(C)C)n1 87806420 574037221 /nfs/dbraw/zinc/03/72/21/574037221.db2.gz CPNAKKDAYFICBK-UHFFFAOYSA-N 0 0 191.238 0.837 10 0 ACAERN Nc1ncc(Cl)c(NCCO)n1 87806565 574037224 /nfs/dbraw/zinc/03/72/24/574037224.db2.gz CTHLVZVWILRDMG-UHFFFAOYSA-N 0 0 188.618 0.116 10 0 ACAERN CCSC[C@@H](O)c1cnnn1C 128200792 574036356 /nfs/dbraw/zinc/03/63/56/574036356.db2.gz QZIAMLQZJUTDNX-SSDOTTSWSA-N 0 0 187.268 0.602 10 0 ACAERN Nc1cnc(N[C@H]2CCOC2)cn1 87790250 574036366 /nfs/dbraw/zinc/03/63/66/574036366.db2.gz FWSZNIYYEQOEQF-LURJTMIESA-N 0 0 180.211 0.260 10 0 ACAERN C[NH+](C)CC[C@@](C)(O)[C@H](F)C(=O)[O-] 715226148 574036390 /nfs/dbraw/zinc/03/63/90/574036390.db2.gz VAUHHSLBMBCNOI-HTRCEHHLSA-N 0 0 193.218 0.112 10 0 ACAERN Cc1ccc([C@H](N)O)o1 259289400 574036393 /nfs/dbraw/zinc/03/63/93/574036393.db2.gz HRBXQRYABCGZGA-ZCFIWIBFSA-N 0 0 127.143 0.538 10 0 ACAERN C[NH+](C)CC[C@](C)(O)[C@@H](F)C(=O)[O-] 715226151 574036399 /nfs/dbraw/zinc/03/63/99/574036399.db2.gz VAUHHSLBMBCNOI-XPUUQOCRSA-N 0 0 193.218 0.112 10 0 ACAERN C[C@H]1CCS(=O)(=O)[C@H](C)CN1 85318393 574036400 /nfs/dbraw/zinc/03/64/00/574036400.db2.gz VRLBFGCOAXEMLR-NKWVEPMBSA-N 0 0 177.269 0.172 10 0 ACAERN C[NH+](C)CC[C@@](C)(O)[C@@H](F)C(=O)[O-] 715226149 574036423 /nfs/dbraw/zinc/03/64/23/574036423.db2.gz VAUHHSLBMBCNOI-POYBYMJQSA-N 0 0 193.218 0.112 10 0 ACAERN CO[C@@H](C)C[C@@H](O)Cc1ccn(C)n1 128188563 574036433 /nfs/dbraw/zinc/03/64/33/574036433.db2.gz PTSYNLLKPWMWNV-WCBMZHEXSA-N 0 0 198.266 0.749 10 0 ACAERN CO[C@H](C)C[C@H](O)Cc1cnn(C)c1 128203742 574036442 /nfs/dbraw/zinc/03/64/42/574036442.db2.gz JCWFUABYVCNNMJ-SCZZXKLOSA-N 0 0 198.266 0.749 10 0 ACAERN CNc1ncnc(NCCOC)c1C 87806871 574036460 /nfs/dbraw/zinc/03/64/60/574036460.db2.gz OPRYKMSRMJSAHY-UHFFFAOYSA-N 0 0 196.254 0.885 10 0 ACAERN CC(C)(C)Nc1cc(N)nc(N)n1 87801759 574036485 /nfs/dbraw/zinc/03/64/85/574036485.db2.gz FJMCDHBYIJLPKB-UHFFFAOYSA-N 0 0 181.243 0.851 10 0 ACAERN CO[C@H](C)C[C@@H](O)Cc1ccn(C)n1 128188821 574036497 /nfs/dbraw/zinc/03/64/97/574036497.db2.gz PTSYNLLKPWMWNV-PSASIEDQSA-N 0 0 198.266 0.749 10 0 ACAERN CNOCC[C@H]1CCCO1 258469008 574036506 /nfs/dbraw/zinc/03/65/06/574036506.db2.gz HZYXWRVANFJSFO-SSDOTTSWSA-N 0 0 145.202 0.707 10 0 ACAERN CC(C)N(C)c1cc(N)nc(N)n1 87806154 574036527 /nfs/dbraw/zinc/03/65/27/574036527.db2.gz YWBIFMFLSCVWKB-UHFFFAOYSA-N 0 0 181.243 0.486 10 0 ACAERN O=C([O-])[C@@H]1C[NH2+][C@H]1C1CCCC1 258469036 574036562 /nfs/dbraw/zinc/03/65/62/574036562.db2.gz IAYWQZBIKYFFEQ-SFYZADRCSA-N 0 0 169.224 0.849 10 0 ACAERN Cc1cnc(N)nc1NC1CC1 87807092 574036581 /nfs/dbraw/zinc/03/65/81/574036581.db2.gz MLQWEJGPBQCKRU-UHFFFAOYSA-N 0 0 164.212 0.942 10 0 ACAERN CO[C@H](C)C[C@@H](O)Cc1cnn(C)c1 128204241 574036589 /nfs/dbraw/zinc/03/65/89/574036589.db2.gz JCWFUABYVCNNMJ-PSASIEDQSA-N 0 0 198.266 0.749 10 0 ACAERN C[C@H]1CCS(=O)(=O)[C@@H](C)CN1 85318395 574036591 /nfs/dbraw/zinc/03/65/91/574036591.db2.gz VRLBFGCOAXEMLR-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN O=Cc1cc(CCO)on1 259290845 574036602 /nfs/dbraw/zinc/03/66/02/574036602.db2.gz QFFDKIHLAYKCDK-UHFFFAOYSA-N 0 0 141.126 0.022 10 0 ACAERN CCc1c(N)ncnc1N(C)C 87806422 574036610 /nfs/dbraw/zinc/03/66/10/574036610.db2.gz ZYACCIPLKVAIKF-UHFFFAOYSA-N 0 0 166.228 0.687 10 0 ACAERN CNc1ncc(C)c(NCCOC)n1 87806862 574036686 /nfs/dbraw/zinc/03/66/86/574036686.db2.gz XALINRAFOMHSEO-UHFFFAOYSA-N 0 0 196.254 0.885 10 0 ACAERN CNOCCC1CCOCC1 258469047 574036692 /nfs/dbraw/zinc/03/66/92/574036692.db2.gz IBGUIKVCGBNLRC-UHFFFAOYSA-N 0 0 159.229 0.954 10 0 ACAERN CCNc1nccc(NCCO)n1 87806569 574036696 /nfs/dbraw/zinc/03/66/96/574036696.db2.gz PYIRLJYFMZARBA-UHFFFAOYSA-N 0 0 182.227 0.313 10 0 ACAERN C[C@@H]1CCS(=O)(=O)C[C@@H](C)N1 85318280 574036716 /nfs/dbraw/zinc/03/67/16/574036716.db2.gz UNYVRLOCTYEZSX-RNFRBKRXSA-N 0 0 177.269 0.172 10 0 ACAERN CO[C@@H](C)C[C@H](O)Cc1cnn(C)c1 128203498 574036740 /nfs/dbraw/zinc/03/67/40/574036740.db2.gz JCWFUABYVCNNMJ-WPRPVWTQSA-N 0 0 198.266 0.749 10 0 ACAERN C[C@@H](C[NH3+])CSCC(=O)[O-] 85319525 574036774 /nfs/dbraw/zinc/03/67/74/574036774.db2.gz UZJXDUMBPZZXMI-YFKPBYRVSA-N 0 0 163.242 0.399 10 0 ACAERN Nc1nc(Cl)cc(-n2cncn2)n1 87795917 574036784 /nfs/dbraw/zinc/03/67/84/574036784.db2.gz QDOFLGAOPGSWNM-UHFFFAOYSA-N 0 0 196.601 0.293 10 0 ACAERN COCCNc1nc(N)ncc1C 87806867 574036792 /nfs/dbraw/zinc/03/67/92/574036792.db2.gz SVIRMEOFPNMBMR-UHFFFAOYSA-N 0 0 182.227 0.426 10 0 ACAERN CC(C)N(C)c1ccnc(N)n1 87806185 574036825 /nfs/dbraw/zinc/03/68/25/574036825.db2.gz CSOBXTZQWRFHFN-UHFFFAOYSA-N 0 0 166.228 0.903 10 0 ACAERN Cc1c(N)ncnc1N1CCOCC1 87805771 574036834 /nfs/dbraw/zinc/03/68/34/574036834.db2.gz PQDNJRTUUFZVMR-UHFFFAOYSA-N 0 0 194.238 0.204 10 0 ACAERN Nc1cc(-c2nc[nH]n2)ccn1 112496177 574036890 /nfs/dbraw/zinc/03/68/90/574036890.db2.gz COADSEKPXJZZHP-UHFFFAOYSA-N 0 0 161.168 0.449 10 0 ACAERN CCNc1cc(NCCO)ncn1 87806544 574036894 /nfs/dbraw/zinc/03/68/94/574036894.db2.gz AACPAAAZVNERMQ-UHFFFAOYSA-N 0 0 182.227 0.313 10 0 ACAERN CNc1ncnc(NCCO)c1C 87806568 574036904 /nfs/dbraw/zinc/03/69/04/574036904.db2.gz PCBMEBMIHFZHEF-UHFFFAOYSA-N 0 0 182.227 0.231 10 0 ACAERN CNc1ncc(C)c(NCCO)n1 87806559 574036916 /nfs/dbraw/zinc/03/69/16/574036916.db2.gz AGFZTNSOLXHZRT-UHFFFAOYSA-N 0 0 182.227 0.231 10 0 ACAERN CCc1c(N)ncnc1NCCO 87806521 574036935 /nfs/dbraw/zinc/03/69/35/574036935.db2.gz QPARDBNCSWSVOG-UHFFFAOYSA-N 0 0 182.227 0.025 10 0 ACAERN Nc1ncc(F)c(NC2CC2)n1 87807035 574036971 /nfs/dbraw/zinc/03/69/71/574036971.db2.gz SXPRNABWNFEQIA-UHFFFAOYSA-N 0 0 168.175 0.772 10 0 ACAERN CNc1cncc(NCCOC)n1 87806858 574036988 /nfs/dbraw/zinc/03/69/88/574036988.db2.gz BRBXIGHJZRDUBH-UHFFFAOYSA-N 0 0 182.227 0.577 10 0 ACAERN CNc1ncnc(N(C)C)c1C 87806462 574037007 /nfs/dbraw/zinc/03/70/07/574037007.db2.gz RAXCCRXIYPCYOJ-UHFFFAOYSA-N 0 0 166.228 0.893 10 0 ACAERN CC(C)N(C)c1cc(N)ncn1 87806110 574037026 /nfs/dbraw/zinc/03/70/26/574037026.db2.gz VHRKWCGEKNCULO-UHFFFAOYSA-N 0 0 166.228 0.903 10 0 ACAERN CCc1c(NC)ncnc1NCCO 87806536 574037031 /nfs/dbraw/zinc/03/70/31/574037031.db2.gz AZGQIMUNDLBSLJ-UHFFFAOYSA-N 0 0 196.254 0.485 10 0 ACAERN C[C@H]1C[C@@H](O)CN(C(=O)N(C)C)C1 306973025 574037078 /nfs/dbraw/zinc/03/70/78/574037078.db2.gz VDLHXBZUBCFUBA-JGVFFNPUSA-N 0 0 186.255 0.371 10 0 ACAERN CN(C)c1nc(N)cn2ccnc12 87806408 574037081 /nfs/dbraw/zinc/03/70/81/574037081.db2.gz NIXJQVYJTZSQHS-UHFFFAOYSA-N 0 0 177.211 0.378 10 0 ACAERN COCCNc1nc(N)ncc1F 87806815 574037115 /nfs/dbraw/zinc/03/71/15/574037115.db2.gz LKCFETBLRHHPJC-UHFFFAOYSA-N 0 0 186.190 0.256 10 0 ACAERN C[C@H]1CN[C@@H](C)CS(=O)(=O)C1 85340053 574037123 /nfs/dbraw/zinc/03/71/23/574037123.db2.gz TXYJIUOHMLMMAW-BQBZGAKWSA-N 0 0 177.269 0.029 10 0 ACAERN CCN(CC)c1cc(NC)nc(N)n1 87805855 574037127 /nfs/dbraw/zinc/03/71/27/574037127.db2.gz NYKPDZSTXYSAGI-UHFFFAOYSA-N 0 0 195.270 0.947 10 0 ACAERN CNc1cc(NC(C)C)nc(N)n1 87806778 574037161 /nfs/dbraw/zinc/03/71/61/574037161.db2.gz LNYIWHKLRIULJO-UHFFFAOYSA-N 0 0 181.243 0.921 10 0 ACAERN CCNc1nccc(N(C)C)n1 87806464 574037170 /nfs/dbraw/zinc/03/71/70/574037170.db2.gz GFUWLWJRKXTTRZ-UHFFFAOYSA-N 0 0 166.228 0.974 10 0 ACAERN C[C@@H]1CN[C@H](C)CS(=O)(=O)C1 85340048 574037179 /nfs/dbraw/zinc/03/71/79/574037179.db2.gz TXYJIUOHMLMMAW-RNFRBKRXSA-N 0 0 177.269 0.029 10 0 ACAERN CCNc1nc(OC)nc(N(C)C)n1 87806451 574037199 /nfs/dbraw/zinc/03/71/99/574037199.db2.gz MHKRIVXMPKILAU-UHFFFAOYSA-N 0 0 197.242 0.378 10 0 ACAERN CC(C)Nc1cc(N)nc(N)n1 87806748 574037205 /nfs/dbraw/zinc/03/72/05/574037205.db2.gz QKIHIMWFTHNULI-UHFFFAOYSA-N 0 0 167.216 0.461 10 0 ACAERN CCN(C)c1nc(N)ncc1F 87808695 574039115 /nfs/dbraw/zinc/03/91/15/574039115.db2.gz JNOOTJLWFIBFNP-UHFFFAOYSA-N 0 0 170.191 0.654 10 0 ACAERN COC(=O)[C@H](C)C[C@H]1CCCNC1=O 215514147 574039136 /nfs/dbraw/zinc/03/91/36/574039136.db2.gz SJXVONBSMINWRW-HTQZYQBOSA-N 0 0 199.250 0.712 10 0 ACAERN CN[C@H](C(=O)OC)[C@H]1CCSC1 215520807 574038300 /nfs/dbraw/zinc/03/83/00/574038300.db2.gz NHFDIHZSGULJJS-BQBZGAKWSA-N 0 0 189.280 0.501 10 0 ACAERN Nc1ncc(F)c(N2CCCC2)n1 87805694 574038306 /nfs/dbraw/zinc/03/83/06/574038306.db2.gz YLXYJSZQMXRWIE-UHFFFAOYSA-N 0 0 182.202 0.798 10 0 ACAERN CC(C)CNc1cc(N)nc(N)n1 87807159 574038317 /nfs/dbraw/zinc/03/83/17/574038317.db2.gz DRKGKINXAIGADO-UHFFFAOYSA-N 0 0 181.243 0.709 10 0 ACAERN CN(C)c1nc(N)ncc1F 87806406 574038330 /nfs/dbraw/zinc/03/83/30/574038330.db2.gz PYQQOAXPDJXEJW-UHFFFAOYSA-N 0 0 156.164 0.264 10 0 ACAERN O=C1C[C@H](CC2CCOCC2)C(=O)N1 112557248 574038333 /nfs/dbraw/zinc/03/83/33/574038333.db2.gz OOOGUAVSPUKXKT-QMMMGPOBSA-N 0 0 197.234 0.466 10 0 ACAERN C[C@]1(Cn2nnnc2N)CCCS1 87794176 574038351 /nfs/dbraw/zinc/03/83/51/574038351.db2.gz GGHNXGNRBDKORP-SSDOTTSWSA-N 0 0 199.283 0.541 10 0 ACAERN O=C1C[C@H](C[C@H]2CCCOC2)C(=O)N1 112557396 574038365 /nfs/dbraw/zinc/03/83/65/574038365.db2.gz OXJBWTUIWSGQNF-SFYZADRCSA-N 0 0 197.234 0.466 10 0 ACAERN C[C@@H](C1CC1)[C@@H]1CC(=O)NC1=O 112557531 574038372 /nfs/dbraw/zinc/03/83/72/574038372.db2.gz MAILNIAYEFFWKM-FSPLSTOPSA-N 0 0 167.208 0.695 10 0 ACAERN O=C1C[C@H](C2CCOCC2)C(=O)N1 112557388 574038375 /nfs/dbraw/zinc/03/83/75/574038375.db2.gz GORWFWGKVKBKNS-SSDOTTSWSA-N 0 0 183.207 0.076 10 0 ACAERN COC(=O)C[C@@H](C)[C@@H]1CCCNC1=O 215514265 574038388 /nfs/dbraw/zinc/03/83/88/574038388.db2.gz PTMGAEQWZRQPSF-SFYZADRCSA-N 0 0 199.250 0.712 10 0 ACAERN C[C@H]1[C@@H](C)NC[C@@H](C)CS1(=O)=O 85339954 574038390 /nfs/dbraw/zinc/03/83/90/574038390.db2.gz LHSJBPNEHBLQSF-PRJMDXOYSA-N 0 0 191.296 0.418 10 0 ACAERN Cc1c(N)ncnc1N(C)C 87806441 574038392 /nfs/dbraw/zinc/03/83/92/574038392.db2.gz INSHHESTGQZDGD-UHFFFAOYSA-N 0 0 152.201 0.433 10 0 ACAERN CCCNc1nc(NC)nc(OC)n1 87806627 574038399 /nfs/dbraw/zinc/03/83/99/574038399.db2.gz MKRCEOYAERXGQT-UHFFFAOYSA-N 0 0 197.242 0.744 10 0 ACAERN CC(C)Oc1nc(N)nc(N(C)C)n1 87806409 574038405 /nfs/dbraw/zinc/03/84/05/574038405.db2.gz VORPRACFJMFFRY-UHFFFAOYSA-N 0 0 197.242 0.307 10 0 ACAERN NC(=O)S(=O)(=O)C1CCCC1 259293115 574038415 /nfs/dbraw/zinc/03/84/15/574038415.db2.gz SXMPJEFKSOMOKP-UHFFFAOYSA-N 0 0 177.225 0.423 10 0 ACAERN CCOc1nc(N)nc(NC(C)C)n1 87806709 574038426 /nfs/dbraw/zinc/03/84/26/574038426.db2.gz UCEWQACPHAPBGI-UHFFFAOYSA-N 0 0 197.242 0.673 10 0 ACAERN Cc1cnc(N)nc1N1CCOCC1 87805781 574038441 /nfs/dbraw/zinc/03/84/41/574038441.db2.gz UDEMUJCFLJFJFQ-UHFFFAOYSA-N 0 0 194.238 0.204 10 0 ACAERN COc1c(C=O)ccc(=O)n1C 258470523 574038463 /nfs/dbraw/zinc/03/84/63/574038463.db2.gz IDPBQXMKAMZCGT-UHFFFAOYSA-N 0 0 167.164 0.206 10 0 ACAERN CC(C)[C@@H](C)[C@H]1CC(=O)NC1=O 112557418 574038472 /nfs/dbraw/zinc/03/84/72/574038472.db2.gz PBRNSUMDSXFWBR-RNFRBKRXSA-N 0 0 169.224 0.941 10 0 ACAERN CO[C@H](C)C[C@@H](O)Cc1ncnn1C 128216268 574038478 /nfs/dbraw/zinc/03/84/78/574038478.db2.gz PZFWYKJZZVNOLK-HTQZYQBOSA-N 0 0 199.254 0.144 10 0 ACAERN C[C@H](CC[NH3+])SCC(=O)[O-] 85341123 574038497 /nfs/dbraw/zinc/03/84/97/574038497.db2.gz UVYQBRINONJWPU-RXMQYKEDSA-N 0 0 163.242 0.542 10 0 ACAERN C[C@@H](C[NH2+]C(C)(C)[C@@H](C)O)C(=O)[O-] 128229477 574038522 /nfs/dbraw/zinc/03/85/22/574038522.db2.gz QIOFWZJNHHSGBO-NKWVEPMBSA-N 0 0 189.255 0.456 10 0 ACAERN CCNc1cc(N(C)C)ncn1 87806442 574038546 /nfs/dbraw/zinc/03/85/46/574038546.db2.gz IFOWFERWZOZBCN-UHFFFAOYSA-N 0 0 166.228 0.974 10 0 ACAERN C[C@H]1CN[C@H](C)CS(=O)(=O)C1 85340050 574038562 /nfs/dbraw/zinc/03/85/62/574038562.db2.gz TXYJIUOHMLMMAW-NKWVEPMBSA-N 0 0 177.269 0.029 10 0 ACAERN CNC(=O)CN1CCC[C@H]1CF 306980591 574038576 /nfs/dbraw/zinc/03/85/76/574038576.db2.gz FVPADKOKVWZVMI-ZETCQYMHSA-N 0 0 174.219 0.166 10 0 ACAERN CC[C@H]1CS(=O)(=O)C[C@H](C)CN1 85340012 574038580 /nfs/dbraw/zinc/03/85/80/574038580.db2.gz YIFUFDJQTYZSJO-SFYZADRCSA-N 0 0 191.296 0.419 10 0 ACAERN C[C@H]1CS(=O)(=O)C[C@H](C)CN1 85340052 574038617 /nfs/dbraw/zinc/03/86/17/574038617.db2.gz TXYJIUOHMLMMAW-RQJHMYQMSA-N 0 0 177.269 0.029 10 0 ACAERN COC(=O)[C@@H]1NC(=O)CC12CCC2 215518216 574038628 /nfs/dbraw/zinc/03/86/28/574038628.db2.gz XTOSGFHUNXDSBU-ZETCQYMHSA-N 0 0 183.207 0.218 10 0 ACAERN CCC[C@H](O)C[C@H](O)[C@H](O)C(C)C 215518610 574038659 /nfs/dbraw/zinc/03/86/59/574038659.db2.gz OJFSVFOUXRWNTR-LPEHRKFASA-N 0 0 190.283 0.915 10 0 ACAERN NC(=O)NC(=O)Cc1ccccc1O 87797924 574038679 /nfs/dbraw/zinc/03/86/79/574038679.db2.gz JATHXVPCGWEITI-UHFFFAOYSA-N 0 0 194.190 0.130 10 0 ACAERN CCCN1C[C@@H](CCO)COC1=O 259294249 574038681 /nfs/dbraw/zinc/03/86/81/574038681.db2.gz LEMTWOYNPMYJNN-MRVPVSSYSA-N 0 0 187.239 0.847 10 0 ACAERN CCCNc1cc(N)nc(N)n1 87806664 574038693 /nfs/dbraw/zinc/03/86/93/574038693.db2.gz BAGHSAAVOMRZFS-UHFFFAOYSA-N 0 0 167.216 0.463 10 0 ACAERN CC(C)c1c(N)ncnc1NCCO 87806507 574038722 /nfs/dbraw/zinc/03/87/22/574038722.db2.gz MXXWYGQULFIOQO-UHFFFAOYSA-N 0 0 196.254 0.586 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1CN1CNCC1=O 716979174 574038740 /nfs/dbraw/zinc/03/87/40/574038740.db2.gz MQOYKWHATHQQJY-XFWSIPNHSA-N 0 0 194.278 0.668 10 0 ACAERN C[C@H]1CNC[C@H](C)S(=O)(=O)C1 85339891 574038741 /nfs/dbraw/zinc/03/87/41/574038741.db2.gz BMQMEROCKPDZQJ-BQBZGAKWSA-N 0 0 177.269 0.029 10 0 ACAERN C[C@H](C[NH2+]C(C)(C)[C@@H](C)O)C(=O)[O-] 128229714 574038825 /nfs/dbraw/zinc/03/88/25/574038825.db2.gz QIOFWZJNHHSGBO-RNFRBKRXSA-N 0 0 189.255 0.456 10 0 ACAERN COC(=O)C[C@@H]1NC(=O)CC1(C)C 215519499 574038840 /nfs/dbraw/zinc/03/88/40/574038840.db2.gz BSAJRJWABMDJME-LURJTMIESA-N 0 0 185.223 0.464 10 0 ACAERN CC(C)[C@H]1CC(=O)NC1=O 112557569 574038843 /nfs/dbraw/zinc/03/88/43/574038843.db2.gz JBSUHIQTOCAYPR-RXMQYKEDSA-N 0 0 141.170 0.305 10 0 ACAERN COC(=O)C1(c2cccnc2)COC1 258470478 574038886 /nfs/dbraw/zinc/03/88/86/574038886.db2.gz ALXYBEOYINPTRI-UHFFFAOYSA-N 0 0 193.202 0.523 10 0 ACAERN CC(C)[C@H](O)C[C@H](O)[C@H](O)C(C)C 215518435 574038909 /nfs/dbraw/zinc/03/89/09/574038909.db2.gz ZWSLQVYMFUDODX-KXUCPTDWSA-N 0 0 190.283 0.771 10 0 ACAERN O=C1C[C@H](C[C@@H]2CCOC2)C(=O)N1 112557348 574038960 /nfs/dbraw/zinc/03/89/60/574038960.db2.gz FWZUFBVWJRHYKK-BQBZGAKWSA-N 0 0 183.207 0.076 10 0 ACAERN CO[C@H](C)C[C@H](O)Cc1ncnn1C 128215800 574038963 /nfs/dbraw/zinc/03/89/63/574038963.db2.gz PZFWYKJZZVNOLK-SFYZADRCSA-N 0 0 199.254 0.144 10 0 ACAERN CC(C)C[C@H]1CC(=O)NC1=O 112557443 574038975 /nfs/dbraw/zinc/03/89/75/574038975.db2.gz VDLCHRONYAACTR-LURJTMIESA-N 0 0 155.197 0.695 10 0 ACAERN CC(C)(CO)Nc1ccnc(N)n1 87810957 574038990 /nfs/dbraw/zinc/03/89/90/574038990.db2.gz XUUWVAVBPCZSOR-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN O=C1C[C@H]([C@@H]2CCCOC2)C(=O)N1 112557285 574038992 /nfs/dbraw/zinc/03/89/92/574038992.db2.gz FTWAJKVBIRZWRN-RNFRBKRXSA-N 0 0 183.207 0.076 10 0 ACAERN Cc1c(N)ncnc1NC[C@@H](C)O 87811101 574038999 /nfs/dbraw/zinc/03/89/99/574038999.db2.gz ZUTFEAKCALBLGJ-RXMQYKEDSA-N 0 0 182.227 0.160 10 0 ACAERN CNC(=O)CN1CCC[C@@H]1CF 306980590 574039029 /nfs/dbraw/zinc/03/90/29/574039029.db2.gz FVPADKOKVWZVMI-SSDOTTSWSA-N 0 0 174.219 0.166 10 0 ACAERN Cc1c(N)ncnc1NC[C@H](C)O 87811103 574039037 /nfs/dbraw/zinc/03/90/37/574039037.db2.gz ZUTFEAKCALBLGJ-YFKPBYRVSA-N 0 0 182.227 0.160 10 0 ACAERN CO[C@@H](C)C[C@@H](O)Cc1ncnn1C 128216017 574039089 /nfs/dbraw/zinc/03/90/89/574039089.db2.gz PZFWYKJZZVNOLK-JGVFFNPUSA-N 0 0 199.254 0.144 10 0 ACAERN CC[C@H]1CS(=O)(=O)[C@@H](C)CCN1 85344275 574041150 /nfs/dbraw/zinc/04/11/50/574041150.db2.gz CBWLELKQYDTLLH-YUMQZZPRSA-N 0 0 191.296 0.562 10 0 ACAERN CC[C@@H](CO)Nc1ccnc(NC)n1 87810834 574041157 /nfs/dbraw/zinc/04/11/57/574041157.db2.gz ROSHCARYSUQNKP-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN C[C@@H](SCC(C)(C)[NH3+])C(=O)[O-] 85349444 574041168 /nfs/dbraw/zinc/04/11/68/574041168.db2.gz TWOYFUUHKVYSDE-RXMQYKEDSA-N 0 0 177.269 0.930 10 0 ACAERN CC[C@@H]1CS(=O)(=O)[C@@H](C)CCN1 85344271 574042234 /nfs/dbraw/zinc/04/22/34/574042234.db2.gz CBWLELKQYDTLLH-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN CC[C@@H](CO)Nc1nc(N)ncc1C 87810787 574041191 /nfs/dbraw/zinc/04/11/91/574041191.db2.gz BOJRSDMGPWPUBL-ZETCQYMHSA-N 0 0 196.254 0.550 10 0 ACAERN Cc1cnc(N)nc1NC[C@H](C)O 87811174 574041207 /nfs/dbraw/zinc/04/12/07/574041207.db2.gz XYIMZRUEKVUHAZ-LURJTMIESA-N 0 0 182.227 0.160 10 0 ACAERN CCNc1nc(N)ncc1C 87807448 574041240 /nfs/dbraw/zinc/04/12/40/574041240.db2.gz LYKFAVJZRBLBRG-UHFFFAOYSA-N 0 0 152.201 0.799 10 0 ACAERN Cc1cnc(N)nc1N[C@H](C)CO 87811490 574041263 /nfs/dbraw/zinc/04/12/63/574041263.db2.gz WKFOAOBTMTZEPC-ZCFIWIBFSA-N 0 0 182.227 0.160 10 0 ACAERN C[C@H]1CS(=O)(=O)[C@@H](C)CCN1 85344325 574041312 /nfs/dbraw/zinc/04/13/12/574041312.db2.gz FCOYMZBZRYDZPP-BQBZGAKWSA-N 0 0 177.269 0.172 10 0 ACAERN C[C@H]1CNCC[C@@H](C)S1(=O)=O 85344135 574041332 /nfs/dbraw/zinc/04/13/32/574041332.db2.gz PDIPVOHNFGLGPP-RQJHMYQMSA-N 0 0 177.269 0.172 10 0 ACAERN Nc1cc(NCC2CC2)nc(N)n1 87807590 574041359 /nfs/dbraw/zinc/04/13/59/574041359.db2.gz PGQPMZDHTFUKPG-UHFFFAOYSA-N 0 0 179.227 0.463 10 0 ACAERN CC[C@H]([NH3+])CSCC(=O)[O-] 85346553 574041363 /nfs/dbraw/zinc/04/13/63/574041363.db2.gz DLDLEXAOKLFAKW-YFKPBYRVSA-N 0 0 163.242 0.542 10 0 ACAERN CNc1cncc(NC[C@@H](C)O)n1 87811138 574041378 /nfs/dbraw/zinc/04/13/78/574041378.db2.gz IAEZTYCJVRUODP-ZCFIWIBFSA-N 0 0 182.227 0.311 10 0 ACAERN CNc1cncc(N[C@H](C)COC)n1 87807840 574041381 /nfs/dbraw/zinc/04/13/81/574041381.db2.gz QDGYPAYWHVMQSL-SSDOTTSWSA-N 0 0 196.254 0.965 10 0 ACAERN CNc1nccc(N[C@H](C)COC)n1 87807874 574041410 /nfs/dbraw/zinc/04/14/10/574041410.db2.gz IRGUGKRTOGETMW-SSDOTTSWSA-N 0 0 196.254 0.965 10 0 ACAERN CC[C@H](NCc1c[nH]c(C)n1)C(N)=O 393612464 574041412 /nfs/dbraw/zinc/04/14/12/574041412.db2.gz GPDOLNJWAQXWMK-QMMMGPOBSA-N 0 0 196.254 0.072 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]C(C)(C)[C@@H](C)O 128233948 574041437 /nfs/dbraw/zinc/04/14/37/574041437.db2.gz GVUPAFYTGDIOCY-NKWVEPMBSA-N 0 0 189.255 0.599 10 0 ACAERN CNc1ncnc(N)c1C 87807326 574041445 /nfs/dbraw/zinc/04/14/45/574041445.db2.gz YDFUFZNCXMHFLY-UHFFFAOYSA-N 0 0 138.174 0.409 10 0 ACAERN O=C(CC1=NCCO1)C1CCOCC1 259295768 574041490 /nfs/dbraw/zinc/04/14/90/574041490.db2.gz SEHPEJWSKMPIRZ-UHFFFAOYSA-N 0 0 197.234 0.801 10 0 ACAERN CCNc1nc(N)nc(OC(C)C)n1 87807422 574041503 /nfs/dbraw/zinc/04/15/03/574041503.db2.gz JJYWRDWMXRASOC-UHFFFAOYSA-N 0 0 197.242 0.673 10 0 ACAERN Cc1cnc(N)nc1N[C@@H](C)CO 87811489 574041513 /nfs/dbraw/zinc/04/15/13/574041513.db2.gz WKFOAOBTMTZEPC-LURJTMIESA-N 0 0 182.227 0.160 10 0 ACAERN CNc1nccc(NCC(=O)OC)n1 87808193 574041530 /nfs/dbraw/zinc/04/15/30/574041530.db2.gz OTDXKPFMDUJWRT-UHFFFAOYSA-N 0 0 196.210 0.103 10 0 ACAERN CN(c1nc(N)nc(Cl)n1)C1CC1 87808868 574041537 /nfs/dbraw/zinc/04/15/37/574041537.db2.gz JKBHVZUTJZLOLN-UHFFFAOYSA-N 0 0 199.645 0.706 10 0 ACAERN CCCN(C)c1cc(N)nc(N)n1 87809212 574041548 /nfs/dbraw/zinc/04/15/48/574041548.db2.gz MUIQETJVBGKVTO-UHFFFAOYSA-N 0 0 181.243 0.487 10 0 ACAERN CNc1ncc(C)c(NCCCO)n1 87808543 574041555 /nfs/dbraw/zinc/04/15/55/574041555.db2.gz FIGKCXNMCBASJF-UHFFFAOYSA-N 0 0 196.254 0.621 10 0 ACAERN COC[C@H](C)Nc1nc(N)ncc1C 87807849 574041562 /nfs/dbraw/zinc/04/15/62/574041562.db2.gz SRMWAONCIULSRG-ZETCQYMHSA-N 0 0 196.254 0.814 10 0 ACAERN CC[C@@H]1CNCC[C@H](C)S1(=O)=O 85344289 574041572 /nfs/dbraw/zinc/04/15/72/574041572.db2.gz KCFKEYQCYWOJGZ-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN CC[C@H]1CS(=O)(=O)[C@H](CC)CN1 85348393 574041589 /nfs/dbraw/zinc/04/15/89/574041589.db2.gz HDLBAASRPYDEAW-JGVFFNPUSA-N 0 0 191.296 0.562 10 0 ACAERN CC(C)(CO)Nc1cc(N)ncn1 87810858 574041623 /nfs/dbraw/zinc/04/16/23/574041623.db2.gz XOXXJHZKUNQAJI-UHFFFAOYSA-N 0 0 182.227 0.242 10 0 ACAERN C[C@@H](CC(=O)[O-])[NH2+]C(C)(C)[C@H](C)O 128234424 574041661 /nfs/dbraw/zinc/04/16/61/574041661.db2.gz GVUPAFYTGDIOCY-BQBZGAKWSA-N 0 0 189.255 0.599 10 0 ACAERN CC[C@@H](C(=O)OC)c1nnns1 259295077 574041687 /nfs/dbraw/zinc/04/16/87/574041687.db2.gz FZJNMXNLPRGPBV-SCSAIBSYSA-N 0 0 187.224 0.600 10 0 ACAERN Cc1c(N)ncnc1N(C)C1CC1 87808888 574041706 /nfs/dbraw/zinc/04/17/06/574041706.db2.gz RFDINAUPHDYCOB-UHFFFAOYSA-N 0 0 178.239 0.966 10 0 ACAERN CNc1nccc(NC(C)(C)CO)n1 87810954 574041714 /nfs/dbraw/zinc/04/17/14/574041714.db2.gz AAMOBGRSURKTMK-UHFFFAOYSA-N 0 0 196.254 0.701 10 0 ACAERN CNc1ncc(C)c(N(C)CCO)n1 87808621 574041755 /nfs/dbraw/zinc/04/17/55/574041755.db2.gz FQCSWNWSDMPQJK-UHFFFAOYSA-N 0 0 196.254 0.255 10 0 ACAERN CCc1c(N)ncnc1NC[C@H](C)O 87811034 574041770 /nfs/dbraw/zinc/04/17/70/574041770.db2.gz HBJXKSSPHVVXLC-LURJTMIESA-N 0 0 196.254 0.414 10 0 ACAERN CCNc1nccc(N[C@@H](C)CO)n1 87811507 574041816 /nfs/dbraw/zinc/04/18/16/574041816.db2.gz JOWGSSIKIRPQSK-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN CN1CC(=O)Nc2c(O)cccc21 259294439 574041820 /nfs/dbraw/zinc/04/18/20/574041820.db2.gz QKPLYJVGEUNUAL-UHFFFAOYSA-N 0 0 178.191 0.781 10 0 ACAERN CC[C@H]1CN[C@H](CC)CS1(=O)=O 85348392 574041826 /nfs/dbraw/zinc/04/18/26/574041826.db2.gz HDLBAASRPYDEAW-SFYZADRCSA-N 0 0 191.296 0.562 10 0 ACAERN COC(=O)c1[nH]nc2cncnc12 259297120 574041829 /nfs/dbraw/zinc/04/18/29/574041829.db2.gz BLWHGZJLGADZTL-UHFFFAOYSA-N 0 0 178.151 0.140 10 0 ACAERN CC[C@@H](COC)N1C(=O)CN[C@@H]1C 128236272 574041834 /nfs/dbraw/zinc/04/18/34/574041834.db2.gz XGCFTNWRYZUGIN-YUMQZZPRSA-N 0 0 186.255 0.189 10 0 ACAERN CCCCNc1cc(N)nc(N)n1 87807923 574041840 /nfs/dbraw/zinc/04/18/40/574041840.db2.gz WNLAMKWLHKXPCT-UHFFFAOYSA-N 0 0 181.243 0.853 10 0 ACAERN COC[C@@H](C)Nc1ncnc(N)c1C 87807824 574041851 /nfs/dbraw/zinc/04/18/51/574041851.db2.gz AMZJNRPPEZISQB-ZCFIWIBFSA-N 0 0 196.254 0.814 10 0 ACAERN CCc1cn(CCCO)nn1 259295394 574041852 /nfs/dbraw/zinc/04/18/52/574041852.db2.gz MWMJCIBSEHTNII-UHFFFAOYSA-N 0 0 155.201 0.223 10 0 ACAERN CCCOc1nc(NC)nc(NC)n1 87807299 574041862 /nfs/dbraw/zinc/04/18/62/574041862.db2.gz OQKVIOQUVGZZSK-UHFFFAOYSA-N 0 0 197.242 0.744 10 0 ACAERN C[C@@H]1NCC[C@H](C)S(=O)(=O)[C@H]1C 85344215 574041870 /nfs/dbraw/zinc/04/18/70/574041870.db2.gz FDIZKHGQLKMSOH-FXQIFTODSA-N 0 0 191.296 0.560 10 0 ACAERN CC[C@@H](C)N(C)c1cc(N)nc(N)n1 87809368 574041931 /nfs/dbraw/zinc/04/19/31/574041931.db2.gz MONPQPSNFXOQNU-ZCFIWIBFSA-N 0 0 195.270 0.876 10 0 ACAERN C[C@H]1CCNC[C@@H](C)S1(=O)=O 85344142 574041958 /nfs/dbraw/zinc/04/19/58/574041958.db2.gz PDIPVOHNFGLGPP-NKWVEPMBSA-N 0 0 177.269 0.172 10 0 ACAERN CNc1ncnc(N[C@@H](C)CO)c1C 87811504 574041967 /nfs/dbraw/zinc/04/19/67/574041967.db2.gz VFEIDIJBRNPYIS-LURJTMIESA-N 0 0 196.254 0.619 10 0 ACAERN C[C@H](CC(=O)[O-])[NH2+]C(C)(C)[C@@H](C)O 128234176 574041974 /nfs/dbraw/zinc/04/19/74/574041974.db2.gz GVUPAFYTGDIOCY-RNFRBKRXSA-N 0 0 189.255 0.599 10 0 ACAERN C[C@@H]1CCNC[C@@H](C)S1(=O)=O 85344140 574041987 /nfs/dbraw/zinc/04/19/87/574041987.db2.gz PDIPVOHNFGLGPP-RNFRBKRXSA-N 0 0 177.269 0.172 10 0 ACAERN Cc1c(N)ncnc1NC(C)(C)CO 87810904 574041996 /nfs/dbraw/zinc/04/19/96/574041996.db2.gz DKKAAMOUYSWATD-UHFFFAOYSA-N 0 0 196.254 0.550 10 0 ACAERN COC[C@H](C)Nc1ncnc(N)c1C 87807823 574042005 /nfs/dbraw/zinc/04/20/05/574042005.db2.gz AMZJNRPPEZISQB-LURJTMIESA-N 0 0 196.254 0.814 10 0 ACAERN CC[C@H](COC)N1C(=O)CN[C@H]1C 128236067 574042050 /nfs/dbraw/zinc/04/20/50/574042050.db2.gz XGCFTNWRYZUGIN-HTQZYQBOSA-N 0 0 186.255 0.189 10 0 ACAERN Cc1c(N)ncnc1N[C@@H](C)CO 87811420 574042054 /nfs/dbraw/zinc/04/20/54/574042054.db2.gz SXBYPAVBFOKGND-YFKPBYRVSA-N 0 0 182.227 0.160 10 0 ACAERN COC[C@@H](C)Nc1cc(N)nc(N)n1 87807836 574042063 /nfs/dbraw/zinc/04/20/63/574042063.db2.gz CSVNAFRNGACURR-RXMQYKEDSA-N 0 0 197.242 0.088 10 0 ACAERN CCN(C)c1cncc(NC)n1 87808751 574042071 /nfs/dbraw/zinc/04/20/71/574042071.db2.gz XEJCMLMWWQVOIE-UHFFFAOYSA-N 0 0 166.228 0.974 10 0 ACAERN COC[C@@H](C)Nc1nc(N)ncc1C 87807850 574042075 /nfs/dbraw/zinc/04/20/75/574042075.db2.gz SRMWAONCIULSRG-SSDOTTSWSA-N 0 0 196.254 0.814 10 0 ACAERN C[C@H](O)C(C)(C)[NH2+][C@H](C)CC(=O)[O-] 128234674 574042125 /nfs/dbraw/zinc/04/21/25/574042125.db2.gz GVUPAFYTGDIOCY-RQJHMYQMSA-N 0 0 189.255 0.599 10 0 ACAERN CCN(C)c1ccnc(NC)n1 87808781 574042127 /nfs/dbraw/zinc/04/21/27/574042127.db2.gz KEEQYEWCQVYFEH-UHFFFAOYSA-N 0 0 166.228 0.974 10 0 ACAERN CC[C@@H](NCc1c[nH]c(C)n1)C(N)=O 393612459 574042141 /nfs/dbraw/zinc/04/21/41/574042141.db2.gz GPDOLNJWAQXWMK-MRVPVSSYSA-N 0 0 196.254 0.072 10 0 ACAERN C[C@H](SCC(C)(C)[NH3+])C(=O)[O-] 85349443 574042143 /nfs/dbraw/zinc/04/21/43/574042143.db2.gz TWOYFUUHKVYSDE-YFKPBYRVSA-N 0 0 177.269 0.930 10 0 ACAERN CCN(C)c1ncnc(N)c1C 87808741 574042157 /nfs/dbraw/zinc/04/21/57/574042157.db2.gz ILPXDAZETUTTHR-UHFFFAOYSA-N 0 0 166.228 0.823 10 0 ACAERN CC(=CC1=S=CC(C)=N1)CO 642825824 574042170 /nfs/dbraw/zinc/04/21/70/574042170.db2.gz OZNVLKIDEBFRSG-ZZXKWVIFSA-N 0 0 169.249 0.696 10 0 ACAERN CC[C@@H]1CS(=O)(=O)[C@H](C)CCN1 85344267 574042183 /nfs/dbraw/zinc/04/21/83/574042183.db2.gz CBWLELKQYDTLLH-HTQZYQBOSA-N 0 0 191.296 0.562 10 0 ACAERN CCc1c(N)ncnc1NC 87807310 574042218 /nfs/dbraw/zinc/04/22/18/574042218.db2.gz KMXUOQUDGYGINP-UHFFFAOYSA-N 0 0 152.201 0.663 10 0 ACAERN C[C@H]1CCN(c2cc(N)nc(N)n2)C1 87820883 574043912 /nfs/dbraw/zinc/04/39/12/574043912.db2.gz FTEHDSGSBJZGAW-LURJTMIESA-N 0 0 193.254 0.487 10 0 ACAERN C[C@@H]1C[C@@H]1Nc1nc(N)nc(Cl)n1 87827300 574043236 /nfs/dbraw/zinc/04/32/36/574043236.db2.gz RMJISCMQWROJEA-DMTCNVIQSA-N 0 0 199.645 0.928 10 0 ACAERN COC(=O)c1noc2c(C)ncnc12 259297043 574043250 /nfs/dbraw/zinc/04/32/50/574043250.db2.gz BJSYTCVBWQINOW-UHFFFAOYSA-N 0 0 193.162 0.713 10 0 ACAERN Nc1nccc(N[C@@H]2CCCOC2)n1 87830051 574043263 /nfs/dbraw/zinc/04/32/63/574043263.db2.gz BCYUCUHYCKXCIM-SSDOTTSWSA-N 0 0 194.238 0.650 10 0 ACAERN Cc1cnc(N)nc1N(C)C[C@H](C)O 87826850 574043281 /nfs/dbraw/zinc/04/32/81/574043281.db2.gz RCVDIVRDWCCYQN-ZETCQYMHSA-N 0 0 196.254 0.184 10 0 ACAERN CC1(C)C[C@H]1Nc1cc(N)nc(N)n1 87825780 574043294 /nfs/dbraw/zinc/04/32/94/574043294.db2.gz ZUWVLYIMDZRTAJ-RXMQYKEDSA-N 0 0 193.254 0.851 10 0 ACAERN Nc1nccc(N[C@H]2CCCOC2)n1 87830052 574043301 /nfs/dbraw/zinc/04/33/01/574043301.db2.gz BCYUCUHYCKXCIM-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN CC[C@@H]1CS(=O)(=O)CC(C)(C)N1 85350391 574043333 /nfs/dbraw/zinc/04/33/33/574043333.db2.gz ZQPKEFQTZFGWIW-SSDOTTSWSA-N 0 0 191.296 0.562 10 0 ACAERN C[C@H]1[C@@H](C)NC(C)(C)CS1(=O)=O 85350315 574043369 /nfs/dbraw/zinc/04/33/69/574043369.db2.gz CDGUYPFGAXRMEL-RQJHMYQMSA-N 0 0 191.296 0.560 10 0 ACAERN CC(C)([NH3+])CSCC(=O)[O-] 85349445 574043392 /nfs/dbraw/zinc/04/33/92/574043392.db2.gz PBFJUUYUBPKXCQ-UHFFFAOYSA-N 0 0 163.242 0.542 10 0 ACAERN CCC[C@H](O)[C@H]1O[C@@H]1C 113000053 574043927 /nfs/dbraw/zinc/04/39/27/574043927.db2.gz UCYZBXDNYBOOGT-VQVTYTSYSA-N 0 0 130.187 0.935 10 0 ACAERN Cc1c(N)ncnc1NC[C@@H](C)CO 87831958 574043445 /nfs/dbraw/zinc/04/34/45/574043445.db2.gz YWOGWGRWSTZFRA-ZCFIWIBFSA-N 0 0 196.254 0.408 10 0 ACAERN CC(C)c1c(N)ncnc1N 87821046 574043467 /nfs/dbraw/zinc/04/34/67/574043467.db2.gz XKXPLRRTCYNHPU-UHFFFAOYSA-N 0 0 152.201 0.764 10 0 ACAERN CC[C@H]1CNC(C)(C)CS1(=O)=O 85350396 574043468 /nfs/dbraw/zinc/04/34/68/574043468.db2.gz SVZUSOXSPGGGHJ-ZETCQYMHSA-N 0 0 191.296 0.562 10 0 ACAERN Nc1cc(N[C@H]2CCCOC2)ncn1 87829946 574043475 /nfs/dbraw/zinc/04/34/75/574043475.db2.gz LRRUCMKHEMZVLW-ZETCQYMHSA-N 0 0 194.238 0.650 10 0 ACAERN CCOCCCc1nc(N)n(C)n1 128250788 574043561 /nfs/dbraw/zinc/04/35/61/574043561.db2.gz BWSXCQXHYAYBAE-UHFFFAOYSA-N 0 0 184.243 0.366 10 0 ACAERN Nc1ncc2nc3c(nc2n1)CC=CC3 238597714 574043562 /nfs/dbraw/zinc/04/35/62/574043562.db2.gz BXZKRZOFZXJNOZ-UHFFFAOYSA-N 0 0 199.217 0.657 10 0 ACAERN CCOC[C@H](C)Nc1ccnc(N)n1 87825067 574043575 /nfs/dbraw/zinc/04/35/75/574043575.db2.gz GOZAUIAEZIUYFH-ZETCQYMHSA-N 0 0 196.254 0.896 10 0 ACAERN C[C@@H]1CNC(C)(C)CS1(=O)=O 85350309 574043593 /nfs/dbraw/zinc/04/35/93/574043593.db2.gz NUYBXNVTJJUINP-ZCFIWIBFSA-N 0 0 177.269 0.172 10 0 ACAERN CN(CC1CC1)c1cc(N)nc(N)n1 87820478 574043645 /nfs/dbraw/zinc/04/36/45/574043645.db2.gz KDVNJRZTOLKKRS-UHFFFAOYSA-N 0 0 193.254 0.487 10 0 ACAERN Cc1cnc(N)nc1NCC[C@H](C)O 87831807 574043666 /nfs/dbraw/zinc/04/36/66/574043666.db2.gz APVRUWWBKCEVFJ-ZETCQYMHSA-N 0 0 196.254 0.550 10 0 ACAERN COC(COC[C@@H]1CCOC1)OC 85351197 574043679 /nfs/dbraw/zinc/04/36/79/574043679.db2.gz KGMGVTYQUFUMFF-MRVPVSSYSA-N 0 0 190.239 0.658 10 0 ACAERN C[C@@H]1CCCN1c1cc(N)nc(N)n1 87820188 574043704 /nfs/dbraw/zinc/04/37/04/574043704.db2.gz YOCAUJJYDKTCFO-ZCFIWIBFSA-N 0 0 193.254 0.630 10 0 ACAERN Cc1c(N)ncnc1NCC[C@@H](C)O 87831780 574043711 /nfs/dbraw/zinc/04/37/11/574043711.db2.gz DUKCIECLLSUYMY-ZCFIWIBFSA-N 0 0 196.254 0.550 10 0 ACAERN CNc1cncc(N2CC[C@@H](O)C2)n1 87828695 574043740 /nfs/dbraw/zinc/04/37/40/574043740.db2.gz XQZLOVCGXSZABV-SSDOTTSWSA-N 0 0 194.238 0.089 10 0 ACAERN C[C@H]1CCCN1c1cc(N)nc(N)n1 87820190 574043783 /nfs/dbraw/zinc/04/37/83/574043783.db2.gz YOCAUJJYDKTCFO-LURJTMIESA-N 0 0 193.254 0.630 10 0 ACAERN C[C@@H](O)CCNc1cc(N)ncn1 87831731 574043799 /nfs/dbraw/zinc/04/37/99/574043799.db2.gz LGXLLLHVPWTBFX-ZCFIWIBFSA-N 0 0 182.227 0.242 10 0 ACAERN CNc1cc(N[C@@H]2C[C@@H]2C)nc(N)n1 87827743 574043840 /nfs/dbraw/zinc/04/38/40/574043840.db2.gz JMMPOJNEBPUBHB-NTSWFWBYSA-N 0 0 193.254 0.921 10 0 ACAERN Nc1cc(N2CCC[C@H]2CO)ncn1 87821211 574043848 /nfs/dbraw/zinc/04/38/48/574043848.db2.gz FPGHZNUSBTYEOS-ZETCQYMHSA-N 0 0 194.238 0.020 10 0 ACAERN C[C@@H]1NC(C)(C)CS(=O)(=O)[C@H]1C 85350316 574043858 /nfs/dbraw/zinc/04/38/58/574043858.db2.gz CDGUYPFGAXRMEL-BQBZGAKWSA-N 0 0 191.296 0.560 10 0 ACAERN CC(C)(C(=O)[O-])[NH+]1CC=CC1 113215431 574047443 /nfs/dbraw/zinc/04/74/43/574047443.db2.gz LUMGPZIRQPGNOU-UHFFFAOYSA-N 0 0 155.197 0.721 10 0 ACAERN Cc1cc(O[C@@H]2CCOC2)nc(N)n1 87848822 574047478 /nfs/dbraw/zinc/04/74/78/574047478.db2.gz WINZXKLEPCVPHG-SSDOTTSWSA-N 0 0 195.222 0.535 10 0 ACAERN C[C@@H]1CCCN1c1cncc(=NN)[nH]1 87863635 574047480 /nfs/dbraw/zinc/04/74/80/574047480.db2.gz UVUAGOANNWTPPV-SSDOTTSWSA-N 0 0 193.254 0.751 10 0 ACAERN Nc1nccc(OC2CCC2)n1 87842989 574047501 /nfs/dbraw/zinc/04/75/01/574047501.db2.gz ZUJMJRDKDGBQPK-UHFFFAOYSA-N 0 0 165.196 0.990 10 0 ACAERN Nc1cc(OC2CCC2)nc(N)n1 87842977 574047505 /nfs/dbraw/zinc/04/75/05/574047505.db2.gz OXFYOMKXUMZRCN-UHFFFAOYSA-N 0 0 180.211 0.572 10 0 ACAERN CCSc1cncc(NN)n1 87889798 574048182 /nfs/dbraw/zinc/04/81/82/574048182.db2.gz LEMVIFQCOMXDRI-UHFFFAOYSA-N 0 0 170.241 0.874 10 0 ACAERN CNc1cc(SCCO)ncn1 87850650 574047521 /nfs/dbraw/zinc/04/75/21/574047521.db2.gz UHYQBIINWNIZEQ-UHFFFAOYSA-N 0 0 185.252 0.603 10 0 ACAERN CN(CC1CC1)c1cncc(=NN)[nH]1 87863728 574047524 /nfs/dbraw/zinc/04/75/24/574047524.db2.gz GCTPXIUFOSXGQB-UHFFFAOYSA-N 0 0 193.254 0.608 10 0 ACAERN CNc1nccc(O[C@H]2CCOC2)n1 87848883 574047542 /nfs/dbraw/zinc/04/75/42/574047542.db2.gz IXHAQLHQIDAOBB-ZETCQYMHSA-N 0 0 195.222 0.686 10 0 ACAERN C[C@@H](Nc1cncc(=NN)[nH]1)C1CC1 87853657 574047552 /nfs/dbraw/zinc/04/75/52/574047552.db2.gz RJWPEFOMZPSNKN-ZCFIWIBFSA-N 0 0 193.254 0.973 10 0 ACAERN CO[C@H](C)O[C@H](C)O 113220114 574047556 /nfs/dbraw/zinc/04/75/56/574047556.db2.gz IQBKLLMXTSRNJB-UHNVWZDZSA-N 0 0 120.148 0.334 10 0 ACAERN OC[C@@H]1CO[C@H](Cc2ccco2)O1 259301633 574047560 /nfs/dbraw/zinc/04/75/60/574047560.db2.gz QVBHJIIIIRHPID-BDAKNGLRSA-N 0 0 184.191 0.556 10 0 ACAERN COc1ccc(N)c(N[C@@H](C)O)n1 113224962 574047573 /nfs/dbraw/zinc/04/75/73/574047573.db2.gz BCJJENHYFGXMLV-RXMQYKEDSA-N 0 0 183.211 0.423 10 0 ACAERN CC[C@H](OC)[C@@H](C)O 113196737 574047582 /nfs/dbraw/zinc/04/75/82/574047582.db2.gz KDOAUFCGWZGCFP-RITPCOANSA-N 0 0 118.176 0.792 10 0 ACAERN Nc1cc([C@@H]2CCC[NH2+]2)on1 259300676 574047584 /nfs/dbraw/zinc/04/75/84/574047584.db2.gz QQVMGAISQBTYMR-YFKPBYRVSA-N 0 0 153.185 0.681 10 0 ACAERN O=C1CCCN(C(=O)C2CC2)CC1 113235902 574047596 /nfs/dbraw/zinc/04/75/96/574047596.db2.gz KBJFODXPSAJIBX-UHFFFAOYSA-N 0 0 181.235 0.978 10 0 ACAERN Cc1cc(O[C@H]2CCOC2)nc(N)n1 87848823 574047616 /nfs/dbraw/zinc/04/76/16/574047616.db2.gz WINZXKLEPCVPHG-ZETCQYMHSA-N 0 0 195.222 0.535 10 0 ACAERN O=C([O-])CC[NH+]1CC=CC1 113215265 574047617 /nfs/dbraw/zinc/04/76/17/574047617.db2.gz PVWNNYGBGPHVKX-UHFFFAOYSA-N 0 0 141.170 0.333 10 0 ACAERN C[C@H](CC(=O)[O-])[NH+]1CC=CC1 113215333 574047621 /nfs/dbraw/zinc/04/76/21/574047621.db2.gz HJDKRYIWYJAXDO-SSDOTTSWSA-N 0 0 155.197 0.721 10 0 ACAERN Cc1ccc2n1CC[NH2+][C@H]2CO 113186412 574047627 /nfs/dbraw/zinc/04/76/27/574047627.db2.gz PDDSXIMSRCERPU-QMMMGPOBSA-N 0 0 166.224 0.433 10 0 ACAERN C[C@@H](C(=O)[O-])[NH+]1CC=CC1 113215304 574047633 /nfs/dbraw/zinc/04/76/33/574047633.db2.gz IPUXPJKCMJZTCP-LURJTMIESA-N 0 0 141.170 0.331 10 0 ACAERN CNc1nccc(SCCO)n1 87850603 574047636 /nfs/dbraw/zinc/04/76/36/574047636.db2.gz FUQOWUPWOSAILJ-UHFFFAOYSA-N 0 0 185.252 0.603 10 0 ACAERN Nc1cc(SCCO)ncn1 87850614 574047641 /nfs/dbraw/zinc/04/76/41/574047641.db2.gz BBZNWRSLAVRHFA-UHFFFAOYSA-N 0 0 171.225 0.143 10 0 ACAERN C[C@H]1CCN(c2cncc(=NN)[nH]2)C1 87863894 574047652 /nfs/dbraw/zinc/04/76/52/574047652.db2.gz YBFSJKUFQYGFCP-ZETCQYMHSA-N 0 0 193.254 0.608 10 0 ACAERN COc1nc(N)nc(OC2CCC2)n1 87842954 574047665 /nfs/dbraw/zinc/04/76/65/574047665.db2.gz QXXPMHXXRRTLQW-UHFFFAOYSA-N 0 0 196.210 0.394 10 0 ACAERN Cc1cc(SC2COC2)nc(N)n1 87852104 574047677 /nfs/dbraw/zinc/04/76/77/574047677.db2.gz RUQQPRSAWMTSRG-UHFFFAOYSA-N 0 0 197.263 0.858 10 0 ACAERN Cc1c(N)ncnc1SC1COC1 87852112 574047683 /nfs/dbraw/zinc/04/76/83/574047683.db2.gz PITLRIWCYIGCCU-UHFFFAOYSA-N 0 0 197.263 0.858 10 0 ACAERN Nc1nccc(OC[C@@H]2CCOC2)n1 87842793 574047687 /nfs/dbraw/zinc/04/76/87/574047687.db2.gz FLCMVNLVYWWIOH-SSDOTTSWSA-N 0 0 195.222 0.474 10 0 ACAERN CNc1ncnc(SCCO)c1C 87850666 574047694 /nfs/dbraw/zinc/04/76/94/574047694.db2.gz UDOPDQBCKBDMFG-UHFFFAOYSA-N 0 0 199.279 0.911 10 0 ACAERN Nc1cc(SC2COC2)ncn1 87852118 574047696 /nfs/dbraw/zinc/04/76/96/574047696.db2.gz SIXGSLLLVFYTNA-UHFFFAOYSA-N 0 0 183.236 0.550 10 0 ACAERN C[C@H](Nc1cncc(=NN)[nH]1)C1CC1 87853656 574047702 /nfs/dbraw/zinc/04/77/02/574047702.db2.gz RJWPEFOMZPSNKN-LURJTMIESA-N 0 0 193.254 0.973 10 0 ACAERN OCC/C=C(\F)CO 224213261 574047705 /nfs/dbraw/zinc/04/77/05/574047705.db2.gz MJGGPHSPDCOBOB-DJWKRKHSSA-N 0 0 120.123 0.215 10 0 ACAERN Cc1nn2c(C)cc(N)nc2c1N 113180956 574047708 /nfs/dbraw/zinc/04/77/08/574047708.db2.gz LGZOJZFHAJJLCF-UHFFFAOYSA-N 0 0 177.211 0.511 10 0 ACAERN Cc1c(N)ncnc1O[C@H]1CCOC1 87848835 574047709 /nfs/dbraw/zinc/04/77/09/574047709.db2.gz LNMJNMWWTPKHTJ-ZETCQYMHSA-N 0 0 195.222 0.535 10 0 ACAERN O=C([O-])[C@@H]1C[C@H]2C(=O)CCCC[C@H]2[NH2+]1 220997402 574047739 /nfs/dbraw/zinc/04/77/39/574047739.db2.gz BFNMYWGGLKWBGS-PRJMDXOYSA-N 0 0 197.234 0.561 10 0 ACAERN C=C/C(=C/C(=O)OCC)CO 224214462 574047757 /nfs/dbraw/zinc/04/77/57/574047757.db2.gz SYCBFIWJRWSBPH-ALCCZGGFSA-N 0 0 156.181 0.654 10 0 ACAERN CN1C(=O)C[C@H]1c1cccnc1 113224536 574047758 /nfs/dbraw/zinc/04/77/58/574047758.db2.gz CDNDVTGALBNSLW-QMMMGPOBSA-N 0 0 162.192 0.985 10 0 ACAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CC=CC1 113215298 574047760 /nfs/dbraw/zinc/04/77/60/574047760.db2.gz AJAHRDHOQZEJEB-QMMMGPOBSA-N 0 0 169.224 0.967 10 0 ACAERN COc1ccc(N)c(N[C@H](C)O)n1 113224964 574047777 /nfs/dbraw/zinc/04/77/77/574047777.db2.gz BCJJENHYFGXMLV-YFKPBYRVSA-N 0 0 183.211 0.423 10 0 ACAERN OCc1cnn2ccc3c(c12)CCO3 113179017 574047797 /nfs/dbraw/zinc/04/77/97/574047797.db2.gz ATMHARYYGDEMEC-UHFFFAOYSA-N 0 0 190.202 0.762 10 0 ACAERN C[C@H](C[NH+]1CC=CC1)C(=O)[O-] 113215520 574047798 /nfs/dbraw/zinc/04/77/98/574047798.db2.gz ZIQWLZXWKWHBGR-SSDOTTSWSA-N 0 0 155.197 0.579 10 0 ACAERN OC[C@H]1CO[C@@H](Cc2ccco2)O1 259301634 574047800 /nfs/dbraw/zinc/04/78/00/574047800.db2.gz QVBHJIIIIRHPID-DTWKUNHWSA-N 0 0 184.191 0.556 10 0 ACAERN NC(=O)CCc1nccc2c1CCO2 113177275 574047818 /nfs/dbraw/zinc/04/78/18/574047818.db2.gz BUPIRLVAXUHIGT-UHFFFAOYSA-N 0 0 192.218 0.434 10 0 ACAERN CN(C)c1nc(NN)cn2ccnc12 87897748 574047829 /nfs/dbraw/zinc/04/78/29/574047829.db2.gz NEIMFXYCDRCBJK-UHFFFAOYSA-N 0 0 192.226 0.081 10 0 ACAERN CO[C@@H](C)CN(C)C=O 197940903 574047836 /nfs/dbraw/zinc/04/78/36/574047836.db2.gz WJEVWBOLWYICDJ-LURJTMIESA-N 0 0 131.175 0.110 10 0 ACAERN CC[C@@H](C(=O)[O-])[NH+]1CC=CC1 113215338 574047838 /nfs/dbraw/zinc/04/78/38/574047838.db2.gz AZWIBNQMOHXAPJ-ZETCQYMHSA-N 0 0 155.197 0.721 10 0 ACAERN OC[C@H]1CO[C@H](Cc2ccco2)O1 259301635 574047843 /nfs/dbraw/zinc/04/78/43/574047843.db2.gz QVBHJIIIIRHPID-IUCAKERBSA-N 0 0 184.191 0.556 10 0 ACAERN O=C([O-])CCC[NH+]1CC=CC1 113215269 574047856 /nfs/dbraw/zinc/04/78/56/574047856.db2.gz PAOYLRFWYGXCRU-UHFFFAOYSA-N 0 0 155.197 0.723 10 0 ACAERN C[C@H](C(=O)[O-])[NH+]1CC=CC1 113215308 574047913 /nfs/dbraw/zinc/04/79/13/574047913.db2.gz IPUXPJKCMJZTCP-ZCFIWIBFSA-N 0 0 141.170 0.331 10 0 ACAERN Nc1ccc(O)c(CCO)c1 113208434 574047915 /nfs/dbraw/zinc/04/79/15/574047915.db2.gz NZMFZUGEOCZRAX-UHFFFAOYSA-N 0 0 153.181 0.509 10 0 ACAERN CC(C)Oc1nc(NN)ncc1F 87878359 574047951 /nfs/dbraw/zinc/04/79/51/574047951.db2.gz BSJLWXFLKPCTNL-UHFFFAOYSA-N 0 0 186.190 0.689 10 0 ACAERN CCOC(=O)C(=O)[C@@H](C)CCOC 224191841 574047959 /nfs/dbraw/zinc/04/79/59/574047959.db2.gz GFCNAZIRJXOLEG-ZETCQYMHSA-N 0 0 188.223 0.791 10 0 ACAERN CSc1cncc(NN)n1 87892474 574047967 /nfs/dbraw/zinc/04/79/67/574047967.db2.gz DWBXPKXFEHDTMT-UHFFFAOYSA-N 0 0 156.214 0.484 10 0 ACAERN CCN(CC)c1cncc(=NN)[nH]1 87897263 574047976 /nfs/dbraw/zinc/04/79/76/574047976.db2.gz YRTFYURCAQCXTG-UHFFFAOYSA-N 0 0 181.243 0.608 10 0 ACAERN COc1nc(=NN)[nH]c2ccccc12 87877681 574047996 /nfs/dbraw/zinc/04/79/96/574047996.db2.gz ORTYYURBNAXQFL-UHFFFAOYSA-N 0 0 190.206 0.924 10 0 ACAERN S=c1[n-]nc(C[C@@H]2CCC[NH2+]2)o1 259300510 574048006 /nfs/dbraw/zinc/04/80/06/574048006.db2.gz VGGSVHJWAQGFPT-YFKPBYRVSA-N 0 0 185.252 0.653 10 0 ACAERN O=C([O-])[C@H](C1CC1)[NH+]1CC=CC1 113215523 574048022 /nfs/dbraw/zinc/04/80/22/574048022.db2.gz MWXBCHIZZAAXIF-QMMMGPOBSA-N 0 0 167.208 0.721 10 0 ACAERN Nc1nnnc(Cl)c1Cl 113228931 574048032 /nfs/dbraw/zinc/04/80/32/574048032.db2.gz WHQPYSGKCFYLGC-UHFFFAOYSA-N 0 0 164.983 0.761 10 0 ACAERN CC[C@@H](C)Oc1cncc(NN)n1 87880234 574048033 /nfs/dbraw/zinc/04/80/33/574048033.db2.gz XYXBUAUTMXUZLV-ZCFIWIBFSA-N 0 0 182.227 0.940 10 0 ACAERN CO[C@@H](C)O[C@H](C)O 113220113 574048034 /nfs/dbraw/zinc/04/80/34/574048034.db2.gz IQBKLLMXTSRNJB-RFZPGFLSSA-N 0 0 120.148 0.334 10 0 ACAERN Cc1cnc2c(N)c(C)nn2c1N 113181480 574048070 /nfs/dbraw/zinc/04/80/70/574048070.db2.gz VFFKUMJVZWLOQM-UHFFFAOYSA-N 0 0 177.211 0.511 10 0 ACAERN CSc1nc(NN)cn2ccnc12 87892450 574048071 /nfs/dbraw/zinc/04/80/71/574048071.db2.gz NSQLHASLCFJDBB-UHFFFAOYSA-N 0 0 195.251 0.737 10 0 ACAERN CC[C@H](C(=O)[O-])[NH+]1CC=CC1 113215341 574048096 /nfs/dbraw/zinc/04/80/96/574048096.db2.gz AZWIBNQMOHXAPJ-SSDOTTSWSA-N 0 0 155.197 0.721 10 0 ACAERN COC(=O)[C@H](N)[C@H](F)C1CC1 258526110 574048098 /nfs/dbraw/zinc/04/80/98/574048098.db2.gz MUMCWJQHEADAOM-PHDIDXHHSA-N 0 0 161.176 0.235 10 0 ACAERN CCC1([C@@H]2NC(=S)NC2=O)CCC1 686130448 574048145 /nfs/dbraw/zinc/04/81/45/574048145.db2.gz CFYQZVOIZMTUGB-ZCFIWIBFSA-N 0 0 198.291 0.940 10 0 ACAERN COC(=O)[C@@H](N)[C@@H](F)C1CC1 258526122 574048149 /nfs/dbraw/zinc/04/81/49/574048149.db2.gz MUMCWJQHEADAOM-WDSKDSINSA-N 0 0 161.176 0.235 10 0 ACAERN NNc1cncc(SC2COC2)n1 87895295 574048173 /nfs/dbraw/zinc/04/81/73/574048173.db2.gz MLGOLRJJJMIUTH-UHFFFAOYSA-N 0 0 198.251 0.253 10 0 ACAERN CC[C@@H](C)N(C)c1cncc(=NN)[nH]1 87852625 574047427 /nfs/dbraw/zinc/04/74/27/574047427.db2.gz ACOKWVHVQZWWQL-SSDOTTSWSA-N 0 0 195.270 0.997 10 0 ACAERN CCO/C=C\C(=O)NCc1ccon1 1148611438 760663852 /nfs/dbraw/zinc/66/38/52/760663852.db2.gz ZHTYGOJXCGFYJC-PLNGDYQASA-N 0 0 196.206 0.841 10 0 ACAERN O=C(CO)N1CC[C@@H]2[C@H](C1)C2(F)F 1148407087 760664260 /nfs/dbraw/zinc/66/42/60/760664260.db2.gz LXXZBHXOKSHRMK-RITPCOANSA-N 0 0 191.177 0.092 10 0 ACAERN CCC(=O)CNC(=O)[C@H]1CCN1CC 1151228577 760666482 /nfs/dbraw/zinc/66/64/82/760666482.db2.gz CICJYWOLTQLPMA-SECBINFHSA-N 0 0 198.266 0.176 10 0 ACAERN O=C(c1ccc(O)cn1)N1CCCO1 1152064681 760667716 /nfs/dbraw/zinc/66/77/16/760667716.db2.gz WFVLVQLVPKHHLH-UHFFFAOYSA-N 0 0 194.190 0.565 10 0 ACAERN N#CNC(=O)c1cccn2ccnc12 1151479190 760668100 /nfs/dbraw/zinc/66/81/00/760668100.db2.gz PHWMHSZOHOTYND-UHFFFAOYSA-N 0 0 186.174 0.545 10 0 ACAERN CCC(=O)CNC(=O)[C@@H]1CCN1CC 1151228578 760668174 /nfs/dbraw/zinc/66/81/74/760668174.db2.gz CICJYWOLTQLPMA-VIFPVBQESA-N 0 0 198.266 0.176 10 0 ACAERN CC1(CNC(=O)C2(O)COC2)CCC1 1148773219 760669196 /nfs/dbraw/zinc/66/91/96/760669196.db2.gz NFKMRKCQCWAHJU-UHFFFAOYSA-N 0 0 199.250 0.054 10 0 ACAERN CCO/C=C/C(=O)NCc1ccon1 1148611439 760670313 /nfs/dbraw/zinc/67/03/13/760670313.db2.gz ZHTYGOJXCGFYJC-SNAWJCMRSA-N 0 0 196.206 0.841 10 0 ACAERN Cc1cc(CC(=O)N[C@@H](C)CO)on1 1151412564 760670332 /nfs/dbraw/zinc/67/03/32/760670332.db2.gz AHYZSGRHTPGDTO-ZETCQYMHSA-N 0 0 198.222 0.023 10 0 ACAERN C[C@H](O)C(=O)Nc1cccc(F)c1O 1151779732 760672485 /nfs/dbraw/zinc/67/24/85/760672485.db2.gz LCZREEIOUZNRRA-YFKPBYRVSA-N 0 0 199.181 0.851 10 0 ACAERN O=C(CO)N1CC[C@H]2[C@@H](C1)C2(F)F 1148407085 760673085 /nfs/dbraw/zinc/67/30/85/760673085.db2.gz LXXZBHXOKSHRMK-NTSWFWBYSA-N 0 0 191.177 0.092 10 0 ACAERN C[C@@H]1CCN1C(=O)c1ns[nH]c1=O 1154240370 760674746 /nfs/dbraw/zinc/67/47/46/760674746.db2.gz IKXDMPZVOMWCJP-SCSAIBSYSA-N 0 0 199.235 0.066 10 0 ACAERN C[C@H]1CCN1C(=O)c1ns[nH]c1=O 1154240369 760674917 /nfs/dbraw/zinc/67/49/17/760674917.db2.gz IKXDMPZVOMWCJP-BYPYZUCNSA-N 0 0 199.235 0.066 10 0 ACAERN C=C/C=C\CC(=O)N[C@@H]1CNC(=O)C1 1153324815 760674993 /nfs/dbraw/zinc/67/49/93/760674993.db2.gz KQVKPHIZUHIMNJ-VEMNSZJBSA-N 0 0 194.234 0.123 10 0 ACAERN C/C=C(/C)C(=O)NCCOC(N)=O 1152772530 760675021 /nfs/dbraw/zinc/67/50/21/760675021.db2.gz SJZJWLRKLJYOEB-UTCJRWHESA-N 0 0 186.211 0.578 10 0 ACAERN CC(C(=O)N1CC(CO)C1)=C1CCC1 1152358904 760675988 /nfs/dbraw/zinc/67/59/88/760675988.db2.gz ZEZKFPFFJMEKHH-UHFFFAOYSA-N 0 0 195.262 0.938 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@H](C)[C@@H](O)C1 1152879860 760676058 /nfs/dbraw/zinc/67/60/58/760676058.db2.gz BRVKLGXNYQJYSW-XKNYDFJKSA-N 0 0 197.278 0.872 10 0 ACAERN COCC(=O)N1[C@H](C)CC[C@@H]1CO 1153406614 760676255 /nfs/dbraw/zinc/67/62/55/760676255.db2.gz PZHMVDBSSKNOEL-HTQZYQBOSA-N 0 0 187.239 0.005 10 0 ACAERN C=C/C=C/CC(=O)N[C@H]1CNC(=O)C1 1153324607 760677216 /nfs/dbraw/zinc/67/72/16/760677216.db2.gz KQVKPHIZUHIMNJ-MPJRPATESA-N 0 0 194.234 0.123 10 0 ACAERN C/C(=C/C(=O)Nn1cnnc1)C1CC1 1152541682 760677326 /nfs/dbraw/zinc/67/73/26/760677326.db2.gz TXFFOUWBZJYOBF-DAXSKMNVSA-N 0 0 192.222 0.705 10 0 ACAERN C/C=C\C(=O)N1[C@H](C)CC[C@@H]1CO 1153413388 760677428 /nfs/dbraw/zinc/67/74/28/760677428.db2.gz YBSYWDQKXKGVKT-UREXNXCXSA-N 0 0 183.251 0.934 10 0 ACAERN CN(C)C(=O)c1ccc2ncnn2c1 1152848500 760677444 /nfs/dbraw/zinc/67/74/44/760677444.db2.gz HAHNACIFKCBMFE-UHFFFAOYSA-N 0 0 190.206 0.431 10 0 ACAERN C[C@H]1C[C@@H]1C(=O)N1CC[C@@H](C)[C@H](O)C1 1152879857 760677698 /nfs/dbraw/zinc/67/76/98/760677698.db2.gz BRVKLGXNYQJYSW-XFWSIPNHSA-N 0 0 197.278 0.872 10 0 ACAERN C[C@@H](CC(N)=O)C(=O)N1CC=CCC1 1152519306 760677927 /nfs/dbraw/zinc/67/79/27/760677927.db2.gz YVSGTDHOYXNLJC-QMMMGPOBSA-N 0 0 196.250 0.286 10 0 ACAERN C[C@@H](O)C(=O)Nc1ccsn1 1152974904 760678154 /nfs/dbraw/zinc/67/81/54/760678154.db2.gz XKVSFSDLEBEITL-SCSAIBSYSA-N 0 0 172.209 0.462 10 0 ACAERN C=C/C=C\CC(=O)N[C@H]1CNC(=O)C1 1153324814 760678319 /nfs/dbraw/zinc/67/83/19/760678319.db2.gz KQVKPHIZUHIMNJ-TUUFMJSCSA-N 0 0 194.234 0.123 10 0 ACAERN C/C=C(\C)C(=O)NCCOC(N)=O 1152772531 760678399 /nfs/dbraw/zinc/67/83/99/760678399.db2.gz SJZJWLRKLJYOEB-ZZXKWVIFSA-N 0 0 186.211 0.578 10 0 ACAERN C=C/C=C/CC(=O)N[C@@H]1CNC(=O)C1 1153324608 760678762 /nfs/dbraw/zinc/67/87/62/760678762.db2.gz KQVKPHIZUHIMNJ-RTMURIBGSA-N 0 0 194.234 0.123 10 0 ACAERN C[C@H](O)C(=O)Nc1ccsn1 1152974903 760679033 /nfs/dbraw/zinc/67/90/33/760679033.db2.gz XKVSFSDLEBEITL-BYPYZUCNSA-N 0 0 172.209 0.462 10 0 ACAERN COCC(=O)Nc1ccc(O)cc1O 1153757932 760679078 /nfs/dbraw/zinc/67/90/78/760679078.db2.gz OWCNRDNVYBWRHR-UHFFFAOYSA-N 0 0 197.190 0.683 10 0 ACAERN C/C=C/C(=O)N1[C@H](C)CC[C@@H]1CO 1153413387 760679148 /nfs/dbraw/zinc/67/91/48/760679148.db2.gz YBSYWDQKXKGVKT-HUGTUPKYSA-N 0 0 183.251 0.934 10 0 ACAERN C[C@H]1CCN(C(=O)[C@H]2C[C@@H]2C)C[C@H]1O 1152879854 760679272 /nfs/dbraw/zinc/67/92/72/760679272.db2.gz BRVKLGXNYQJYSW-AATLWQCWSA-N 0 0 197.278 0.872 10 0 ACAERN CCC(=O)C1(C(=O)N2CC(F)C2)CC1 1152197724 760679386 /nfs/dbraw/zinc/67/93/86/760679386.db2.gz RKPLHKOZKMCPQS-UHFFFAOYSA-N 0 0 199.225 0.926 10 0 ACAERN C[C@H](CC(N)=O)C(=O)N1CC=CCC1 1152519305 760679606 /nfs/dbraw/zinc/67/96/06/760679606.db2.gz YVSGTDHOYXNLJC-MRVPVSSYSA-N 0 0 196.250 0.286 10 0 ACAERN CC(C)=CCNC(=O)[C@@H](C)CC(N)=O 1154271110 760680030 /nfs/dbraw/zinc/68/00/30/760680030.db2.gz LAPBQSSOCMUGLW-QMMMGPOBSA-N 0 0 198.266 0.580 10 0 ACAERN CC(C)=CCNC(=O)[C@H](C)CC(N)=O 1154271109 760680317 /nfs/dbraw/zinc/68/03/17/760680317.db2.gz LAPBQSSOCMUGLW-MRVPVSSYSA-N 0 0 198.266 0.580 10 0 ACAERN Nc1cc(NCC2COC2)ncn1 1154634670 760681538 /nfs/dbraw/zinc/68/15/38/760681538.db2.gz YKHWPSYDZKAYNO-UHFFFAOYSA-N 0 0 180.211 0.117 10 0 ACAERN O=C(Nc1cn[nH]n1)c1cnco1 1154597971 760681594 /nfs/dbraw/zinc/68/15/94/760681594.db2.gz SWXFVSOPNKXQKG-UHFFFAOYSA-N 0 0 179.139 0.045 10 0 ACAERN Fc1ccc(NCc2ncon2)nn1 1154895746 760682993 /nfs/dbraw/zinc/68/29/93/760682993.db2.gz FPDSQXDJSUMLLL-UHFFFAOYSA-N 0 0 195.157 0.611 10 0 ACAERN Cn1ccc(C(=O)Nc2cn[nH]n2)c1 1154597882 760683316 /nfs/dbraw/zinc/68/33/16/760683316.db2.gz POTJUDCULPMGFJ-UHFFFAOYSA-N 0 0 191.194 0.396 10 0 ACAERN N#CNC(=O)c1cccc2nccn12 1154526389 760683777 /nfs/dbraw/zinc/68/37/77/760683777.db2.gz QQWSDHBRRSJDEP-UHFFFAOYSA-N 0 0 186.174 0.545 10 0 ACAERN c1cc(NCC2COC2)ncn1 1154632247 760684279 /nfs/dbraw/zinc/68/42/79/760684279.db2.gz PUYHTQGXUFYTKO-UHFFFAOYSA-N 0 0 165.196 0.535 10 0 ACAERN COc1nccnc1NCC1COC1 1154632565 760684878 /nfs/dbraw/zinc/68/48/78/760684878.db2.gz VLXCSFJEOIQNRS-UHFFFAOYSA-N 0 0 195.222 0.544 10 0 ACAERN COc1cncnc1NCC1COC1 1154633702 760685211 /nfs/dbraw/zinc/68/52/11/760685211.db2.gz BDHCKXRLZFFTCO-UHFFFAOYSA-N 0 0 195.222 0.544 10 0 ACAERN Cc1ccnnc1NCC1COC1 1154634383 760685583 /nfs/dbraw/zinc/68/55/83/760685583.db2.gz QAXRWMAHRGLQRM-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN Nc1cccnc1NCC1COC1 1154634449 760685755 /nfs/dbraw/zinc/68/57/55/760685755.db2.gz UVSBCWYEHJOOBB-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Cc1cnnc(NCC2COC2)c1 1154632771 760685818 /nfs/dbraw/zinc/68/58/18/760685818.db2.gz ZXLTWUIZTOTFDC-UHFFFAOYSA-N 0 0 179.223 0.843 10 0 ACAERN Nc1ccc(NCC2COC2)nc1 1154632069 760686402 /nfs/dbraw/zinc/68/64/02/760686402.db2.gz MTOGPKWFUQWRNR-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Cc1cncc(NCc2ncon2)n1 1154893681 760686489 /nfs/dbraw/zinc/68/64/89/760686489.db2.gz MMYOHHSIOXELKH-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Nc1cc(NC2CC(F)C2)ncn1 1154843886 760686898 /nfs/dbraw/zinc/68/68/98/760686898.db2.gz PBGAXOUADHCWKG-UHFFFAOYSA-N 0 0 182.202 0.971 10 0 ACAERN COC(=O)CNc1cncc(C)n1 1156338450 760696268 /nfs/dbraw/zinc/69/62/68/760696268.db2.gz NEPWOWDBQJAROT-UHFFFAOYSA-N 0 0 181.195 0.370 10 0 ACAERN Cc1ccnnc1N[C@@H](C)CCO 1156448137 760697209 /nfs/dbraw/zinc/69/72/09/760697209.db2.gz AGYJEEPLHGZRDS-QMMMGPOBSA-N 0 0 181.239 0.968 10 0 ACAERN COC(=O)CNc1nc(C)ncc1C 1156339953 760698818 /nfs/dbraw/zinc/69/88/18/760698818.db2.gz JVUHAEQJBUQWAX-UHFFFAOYSA-N 0 0 195.222 0.678 10 0 ACAERN c1cc(NCc2cncnc2)ncn1 1156570003 760699092 /nfs/dbraw/zinc/69/90/92/760699092.db2.gz IKPZPEKMIJNGGX-UHFFFAOYSA-N 0 0 187.206 0.879 10 0 ACAERN Cc1ccnnc1N[C@H](C)CCO 1156448136 760700189 /nfs/dbraw/zinc/70/01/89/760700189.db2.gz AGYJEEPLHGZRDS-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN COC(=O)CNc1ncc(C)nc1C 1156338306 760701596 /nfs/dbraw/zinc/70/15/96/760701596.db2.gz MGRUXWCBHOPJOY-UHFFFAOYSA-N 0 0 195.222 0.678 10 0 ACAERN COC(=O)CNc1ccc(F)nn1 1156340156 760701813 /nfs/dbraw/zinc/70/18/13/760701813.db2.gz MLRQUUBISTXMAK-UHFFFAOYSA-N 0 0 185.158 0.201 10 0 ACAERN C=C/C=C\CC(=O)N(C)CCC(N)=O 1157065933 760712383 /nfs/dbraw/zinc/71/23/83/760712383.db2.gz SHJULYCQKABRIL-PLNGDYQASA-N 0 0 196.250 0.453 10 0 ACAERN C=C/C=C/CC(=O)N(C)CCC(N)=O 1157065935 760717553 /nfs/dbraw/zinc/71/75/53/760717553.db2.gz SHJULYCQKABRIL-SNAWJCMRSA-N 0 0 196.250 0.453 10 0 ACAERN Cn1nncc1NC(=O)C1CSC1 1157100328 760728246 /nfs/dbraw/zinc/72/82/46/760728246.db2.gz UBYBJTNSIGOSNB-UHFFFAOYSA-N 0 0 198.251 0.117 10 0 ACAERN C/C=C\C(=O)Nc1cnnn1C 1157100309 760728945 /nfs/dbraw/zinc/72/89/45/760728945.db2.gz SQXDZSDVMOXLCK-ARJAWSKDSA-N 0 0 166.184 0.330 10 0 ACAERN CN(CCO)c1ccnc2ccnn12 1157383196 760733831 /nfs/dbraw/zinc/73/38/31/760733831.db2.gz CXBXKQCCVXNKFD-UHFFFAOYSA-N 0 0 192.222 0.158 10 0 ACAERN COCc1ccnc(N(C)CCO)c1 1157387034 760733944 /nfs/dbraw/zinc/73/39/44/760733944.db2.gz RZSSLOUIVJVAFP-UHFFFAOYSA-N 0 0 196.250 0.657 10 0 ACAERN Cc1ccnc(NC2(CO)COC2)c1 1157392305 760735175 /nfs/dbraw/zinc/73/51/75/760735175.db2.gz QHYCCFNKONJEFB-UHFFFAOYSA-N 0 0 194.234 0.563 10 0 ACAERN Cc1cncc(N[C@H]2C[C@@H](CO)C2)n1 1157458352 760735639 /nfs/dbraw/zinc/73/56/39/760735639.db2.gz ZYTRYIGKFYFPAL-DTORHVGOSA-N 0 0 193.250 0.968 10 0 ACAERN OCC1(Nc2ncccc2F)COC1 1157392556 760736604 /nfs/dbraw/zinc/73/66/04/760736604.db2.gz YXXILFXOTMSHEZ-UHFFFAOYSA-N 0 0 198.197 0.394 10 0 ACAERN Cc1ncc(C)c(N(C)CCO)n1 1157387032 760737400 /nfs/dbraw/zinc/73/74/00/760737400.db2.gz RYYUCPCQEITCTN-UHFFFAOYSA-N 0 0 181.239 0.522 10 0 ACAERN CN(CCO)c1ncc(C2CC2)cn1 1157386397 760739300 /nfs/dbraw/zinc/73/93/00/760739300.db2.gz WTBMMXIQPZZGHT-UHFFFAOYSA-N 0 0 193.250 0.783 10 0 ACAERN Cc1cc(F)cnc1N(C)CCO 1157386681 760740065 /nfs/dbraw/zinc/74/00/65/760740065.db2.gz JPWIEWPODHUREA-UHFFFAOYSA-N 0 0 184.214 0.958 10 0 ACAERN COc1ncnc(N(C)CCO)c1C 1157385643 760740352 /nfs/dbraw/zinc/74/03/52/760740352.db2.gz IVWOPIPTCZPRFW-UHFFFAOYSA-N 0 0 197.238 0.222 10 0 ACAERN Cc1cnc(N(C)CCO)c(C)n1 1157386723 760740937 /nfs/dbraw/zinc/74/09/37/760740937.db2.gz LJFYYSFKMKSBCT-UHFFFAOYSA-N 0 0 181.239 0.522 10 0 ACAERN Cc1cnc(N(C)CCO)c(F)c1 1157386221 760742908 /nfs/dbraw/zinc/74/29/08/760742908.db2.gz ASXUAEPBNVRJIB-UHFFFAOYSA-N 0 0 184.214 0.958 10 0 ACAERN COCc1ccc(N(C)CCO)nc1 1157390238 760742939 /nfs/dbraw/zinc/74/29/39/760742939.db2.gz FOUZDJMLILDWNK-UHFFFAOYSA-N 0 0 196.250 0.657 10 0 ACAERN N#CNc1ccncn1 1157819855 760768458 /nfs/dbraw/zinc/76/84/58/760768458.db2.gz HNMCCUHLUSGYKZ-UHFFFAOYSA-N 0 0 120.115 0.370 10 0 ACAERN CC1(C2(NC(=O)CC(N)=O)CC2)CC1 1157766230 760775039 /nfs/dbraw/zinc/77/50/39/760775039.db2.gz FOJJLIZJPMPCDR-UHFFFAOYSA-N 0 0 196.250 0.311 10 0 ACAERN COc1cncnc1NC#N 1157820305 760786993 /nfs/dbraw/zinc/78/69/93/760786993.db2.gz YUHKLVPUSBCOPZ-UHFFFAOYSA-N 0 0 150.141 0.378 10 0 ACAERN Cc1cnc(NCCC(N)=O)c(C)n1 1158105353 760790368 /nfs/dbraw/zinc/79/03/68/760790368.db2.gz CEVBSZKEHOVYMF-UHFFFAOYSA-N 0 0 194.238 0.381 10 0 ACAERN Cc1cc(F)cnc1NCCC(N)=O 1158105320 760794685 /nfs/dbraw/zinc/79/46/85/760794685.db2.gz BRUUCLHNXCVRKW-UHFFFAOYSA-N 0 0 197.213 0.816 10 0 ACAERN Cc1cnc(NCCC(N)=O)c(F)c1 1158105701 760795379 /nfs/dbraw/zinc/79/53/79/760795379.db2.gz KOENEYCJLIQILJ-UHFFFAOYSA-N 0 0 197.213 0.816 10 0 ACAERN CCc1cnc(NCCC(N)=O)nc1 1158106042 760796286 /nfs/dbraw/zinc/79/62/86/760796286.db2.gz RKLFIBIZXRSZFT-UHFFFAOYSA-N 0 0 194.238 0.326 10 0 ACAERN Cc1cncc(NCCC(N)=O)n1 1158106402 760797014 /nfs/dbraw/zinc/79/70/14/760797014.db2.gz ZIBNTWFNZRHNIU-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN Cc1ncc(C)c(NCCC(N)=O)n1 1158106804 760797517 /nfs/dbraw/zinc/79/75/17/760797517.db2.gz FJFYHMQYYKPTGQ-UHFFFAOYSA-N 0 0 194.238 0.381 10 0 ACAERN Cc1ccnc(NCCC(N)=O)c1F 1158106841 760797769 /nfs/dbraw/zinc/79/77/69/760797769.db2.gz GZLDXGUFAJTSLB-UHFFFAOYSA-N 0 0 197.213 0.816 10 0 ACAERN Cc1ncnc(NCCC(N)=O)c1C 1158107055 760799152 /nfs/dbraw/zinc/79/91/52/760799152.db2.gz SHLOFTYEUKETSQ-UHFFFAOYSA-N 0 0 194.238 0.381 10 0 ACAERN c1cnc(NCC2OCCO2)nc1 1158196180 760800630 /nfs/dbraw/zinc/80/06/30/760800630.db2.gz FAOHTFKTXDAURT-UHFFFAOYSA-N 0 0 181.195 0.261 10 0 ACAERN C[C@H]1[C@@H](O)CCN1C(=O)C12CC(C1)C2 1158184321 760800687 /nfs/dbraw/zinc/80/06/87/760800687.db2.gz UNOLTGHTMQEVIF-MKOUOCNOSA-N 0 0 195.262 0.768 10 0 ACAERN Cc1cncc(NCC2OCCO2)n1 1158196562 760801028 /nfs/dbraw/zinc/80/10/28/760801028.db2.gz OZFOZWAVKGGQJB-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN Cc1ccnnc1NCC1OCCO1 1158196729 760801040 /nfs/dbraw/zinc/80/10/40/760801040.db2.gz SHRFXVZVJSCKCF-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN c1cc(NCC2OCCO2)ncn1 1158196977 760801090 /nfs/dbraw/zinc/80/10/90/760801090.db2.gz ZZDFRVPSRCQTAX-UHFFFAOYSA-N 0 0 181.195 0.261 10 0 ACAERN c1cnc(NCC2OCCO2)cn1 1158196893 760801113 /nfs/dbraw/zinc/80/11/13/760801113.db2.gz WDAYOOMOPATAEJ-UHFFFAOYSA-N 0 0 181.195 0.261 10 0 ACAERN c1cnnc(NCC2OCCO2)c1 1158196101 760801368 /nfs/dbraw/zinc/80/13/68/760801368.db2.gz AXLAQBVEFATFES-UHFFFAOYSA-N 0 0 181.195 0.261 10 0 ACAERN Nc1ccc(NCC2OCCO2)nc1 1158196473 760801472 /nfs/dbraw/zinc/80/14/72/760801472.db2.gz MZBRGVWTXQSSST-UHFFFAOYSA-N 0 0 195.222 0.449 10 0 ACAERN Cc1cnnc(NCC2OCCO2)c1 1158196127 760801564 /nfs/dbraw/zinc/80/15/64/760801564.db2.gz BUTRYCSSJMARKN-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN CN(CC1CCC1)C(=O)C1(O)COC1 1158173144 760802077 /nfs/dbraw/zinc/80/20/77/760802077.db2.gz MSCHDTKZGBCKCS-UHFFFAOYSA-N 0 0 199.250 0.006 10 0 ACAERN C=C/C=C\CC(=O)NC1CC(=O)C1 1159166081 760802637 /nfs/dbraw/zinc/80/26/37/760802637.db2.gz IBJCPVWYIUWFDA-ARJAWSKDSA-N 0 0 179.219 0.966 10 0 ACAERN CCC1(C)CN(C(=O)C2(O)COC2)C1 1159118701 760802706 /nfs/dbraw/zinc/80/27/06/760802706.db2.gz FZQSHLHKHKKKEI-UHFFFAOYSA-N 0 0 199.250 0.006 10 0 ACAERN C=C/C=C/CC(=O)NC1CC(=O)C1 1159166086 760802811 /nfs/dbraw/zinc/80/28/11/760802811.db2.gz IBJCPVWYIUWFDA-ONEGZZNKSA-N 0 0 179.219 0.966 10 0 ACAERN C=C=CCNC(=O)c1n[nH]cc1F 1159338180 760802981 /nfs/dbraw/zinc/80/29/81/760802981.db2.gz ZQIRPVKIEKTAFW-UHFFFAOYSA-N 0 0 181.170 0.620 10 0 ACAERN C=C/C=C/CC(=O)NC[C@H](O)COC 1158924000 760803338 /nfs/dbraw/zinc/80/33/38/760803338.db2.gz ZMMMTZCNPCNPOQ-MOVJSRMASA-N 0 0 199.250 0.242 10 0 ACAERN C=C=CCNC(=O)c1cc(C=O)c[nH]1 1159337041 760803846 /nfs/dbraw/zinc/80/38/46/760803846.db2.gz DKDQNWJRKXBCSX-UHFFFAOYSA-N 0 0 190.202 0.898 10 0 ACAERN C=C=CCNC(=O)c1ccc(C=O)[nH]1 1159331352 760803969 /nfs/dbraw/zinc/80/39/69/760803969.db2.gz FDPIIAGBGCPNSC-UHFFFAOYSA-N 0 0 190.202 0.898 10 0 ACAERN C=C/C=C\CC(=O)NC[C@H](O)COC 1158924001 760804247 /nfs/dbraw/zinc/80/42/47/760804247.db2.gz ZMMMTZCNPCNPOQ-WBSSQXGSSA-N 0 0 199.250 0.242 10 0 ACAERN CCC=CCNC(=O)c1[nH]nnc1C 1159566106 760805122 /nfs/dbraw/zinc/80/51/22/760805122.db2.gz MRCAMRRTNBTPGY-PLNGDYQASA-N 0 0 194.238 0.809 10 0 ACAERN CC[N@@H+]1CC[C@H]1C(=O)[N-]OC(C)C 1159691319 760805607 /nfs/dbraw/zinc/80/56/07/760805607.db2.gz KOPRIDIXIKETNQ-QMMMGPOBSA-N 0 0 186.255 0.537 10 0 ACAERN CCC=CCNC(=O)c1[nH]nnc1C 1159566107 760805708 /nfs/dbraw/zinc/80/57/08/760805708.db2.gz MRCAMRRTNBTPGY-SNAWJCMRSA-N 0 0 194.238 0.809 10 0 ACAERN CC[N@@H+]1CC[C@@H]1C(=O)[N-]OC(C)C 1159691318 760806207 /nfs/dbraw/zinc/80/62/07/760806207.db2.gz KOPRIDIXIKETNQ-MRVPVSSYSA-N 0 0 186.255 0.537 10 0 ACAERN CC(=O)N1CC(Nc2cccnn2)C1 1159928706 760807278 /nfs/dbraw/zinc/80/72/78/760807278.db2.gz RWZGRQUEQXMRLV-UHFFFAOYSA-N 0 0 192.222 0.119 10 0 ACAERN CC(=O)N1CC(Nc2ccncn2)C1 1159928525 760807931 /nfs/dbraw/zinc/80/79/31/760807931.db2.gz LOWNDEFZJBPQQC-UHFFFAOYSA-N 0 0 192.222 0.119 10 0 ACAERN CC(=O)N1CC(Nc2cnccn2)C1 1159928376 760808359 /nfs/dbraw/zinc/80/83/59/760808359.db2.gz JDMFVXVPOBQDNU-UHFFFAOYSA-N 0 0 192.222 0.119 10 0 ACAERN C=C/C=C/CC(=O)N[C@@H](C)C(=O)NC 1160593739 760808812 /nfs/dbraw/zinc/80/88/12/760808812.db2.gz FBJIGPZQNGLZGU-GJIOHYHPSA-N 0 0 196.250 0.369 10 0 ACAERN C=C/C=C\CC(=O)N[C@@H](C)C(=O)NC 1160593740 760809617 /nfs/dbraw/zinc/80/96/17/760809617.db2.gz FBJIGPZQNGLZGU-SLGIHZDVSA-N 0 0 196.250 0.369 10 0 ACAERN CN(CCO)C(=O)CC(F)F 1161109324 760814369 /nfs/dbraw/zinc/81/43/69/760814369.db2.gz XRBKMNVFAGYEGH-UHFFFAOYSA-N 0 0 167.155 0.092 10 0 ACAERN Cc1ccc(C(=O)N(C)CCO)[nH]1 1161114409 760814515 /nfs/dbraw/zinc/81/45/15/760814515.db2.gz WNGXGVNNJJRKIZ-UHFFFAOYSA-N 0 0 182.223 0.387 10 0 ACAERN CN(CCO)C(=O)C1CC(F)C1 1161105185 760814530 /nfs/dbraw/zinc/81/45/30/760814530.db2.gz IOKYXGGIACWJJB-UHFFFAOYSA-N 0 0 175.203 0.185 10 0 ACAERN C[C@H](NC(=O)c1ccn[nH]1)C(F)F 1161304370 760815998 /nfs/dbraw/zinc/81/59/98/760815998.db2.gz QVGYHHCQTCABSI-BYPYZUCNSA-N 0 0 189.165 0.793 10 0 ACAERN C[C@H](NC(=O)CC1COC1)C(F)F 1161303983 760816226 /nfs/dbraw/zinc/81/62/26/760816226.db2.gz MFWQCESLLMTFPS-YFKPBYRVSA-N 0 0 193.193 0.793 10 0 ACAERN CN(C(=O)CC(N)=O)C1CC(C)(C)C1 1161242491 760817651 /nfs/dbraw/zinc/81/76/51/760817651.db2.gz HPXMWAZHCOCKNS-UHFFFAOYSA-N 0 0 198.266 0.509 10 0 ACAERN C[C@@H](NC(=O)c1ccn[nH]1)C(F)F 1161304371 760817753 /nfs/dbraw/zinc/81/77/53/760817753.db2.gz QVGYHHCQTCABSI-SCSAIBSYSA-N 0 0 189.165 0.793 10 0 ACAERN C[C@@H](NC(=O)CC1COC1)C(F)F 1161303981 760817955 /nfs/dbraw/zinc/81/79/55/760817955.db2.gz MFWQCESLLMTFPS-RXMQYKEDSA-N 0 0 193.193 0.793 10 0 ACAERN O=C(CC(F)F)N1CCC(O)CC1 1161182232 760817986 /nfs/dbraw/zinc/81/79/86/760817986.db2.gz IEKCCHPOQGBKRU-UHFFFAOYSA-N 0 0 193.193 0.625 10 0 ACAERN CC(C)CNc1nnc(Cl)nn1 1161644665 760818913 /nfs/dbraw/zinc/81/89/13/760818913.db2.gz DYNNYWAHQKXCMM-UHFFFAOYSA-N 0 0 187.634 0.988 10 0 ACAERN Nc1ccc(=O)n(CC(F)(F)F)n1 1161700160 760821033 /nfs/dbraw/zinc/82/10/33/760821033.db2.gz KIKAVRWTPCTHPV-UHFFFAOYSA-N 0 0 193.128 0.388 10 0 ACAERN Cc1nc(N)c2ccn(C)c2n1 1161694293 760821191 /nfs/dbraw/zinc/82/11/91/760821191.db2.gz WEOSLHBCPVONNK-UHFFFAOYSA-N 0 0 162.196 0.859 10 0 ACAERN COC(=O)c1nnc(Cl)cc1N 1161689166 760821484 /nfs/dbraw/zinc/82/14/84/760821484.db2.gz KDXXDOCRTXITNL-UHFFFAOYSA-N 0 0 187.586 0.499 10 0 ACAERN FC(F)CNc1nnc(Cl)nn1 1161809096 760823451 /nfs/dbraw/zinc/82/34/51/760823451.db2.gz DNCIFWJCVFIVFD-UHFFFAOYSA-N 0 0 195.560 0.597 10 0 ACAERN C[C@@H](O)[C@@H](CO)Nc1cccc(N)c1 1161778255 760824099 /nfs/dbraw/zinc/82/40/99/760824099.db2.gz PPKCIEKPLQAJEU-GMSGAONNSA-N 0 0 196.250 0.422 10 0 ACAERN CC(C)n1cc(NCC(N)=O)cn1 1161840055 760824349 /nfs/dbraw/zinc/82/43/49/760824349.db2.gz DRBFQDWUAJHYOY-UHFFFAOYSA-N 0 0 182.227 0.361 10 0 ACAERN NC(=O)CNc1nccc(Cl)n1 1161845634 760825405 /nfs/dbraw/zinc/82/54/05/760825405.db2.gz MBBDKMPMZBAPLT-UHFFFAOYSA-N 0 0 186.602 0.027 10 0 ACAERN Nc1cncc(NCC2COC2)c1 1161949357 760825497 /nfs/dbraw/zinc/82/54/97/760825497.db2.gz MQAMFWBOCCNWSK-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN Cn1ccc(NCC2COC2)cc1=O 1161947146 760825616 /nfs/dbraw/zinc/82/56/16/760825616.db2.gz AOJGVKZMGFIDQC-UHFFFAOYSA-N 0 0 194.234 0.444 10 0 ACAERN Nc1ccc(NCC2COC2)nn1 1161946576 760825895 /nfs/dbraw/zinc/82/58/95/760825895.db2.gz VJVGVQGPWCWZMW-UHFFFAOYSA-N 0 0 180.211 0.117 10 0 ACAERN Nc1cnc(NCC2COC2)nc1 1161951303 760825943 /nfs/dbraw/zinc/82/59/43/760825943.db2.gz JBSDZSLHFZNUTR-UHFFFAOYSA-N 0 0 180.211 0.117 10 0 ACAERN CNc1ccnc(NCC2COC2)n1 1161942885 760826402 /nfs/dbraw/zinc/82/64/02/760826402.db2.gz CDMQEEGGAQPPAZ-UHFFFAOYSA-N 0 0 194.238 0.577 10 0 ACAERN COc1cnc(NCC2COC2)nc1 1161943354 760826419 /nfs/dbraw/zinc/82/64/19/760826419.db2.gz MXTCSJHBILAGKC-UHFFFAOYSA-N 0 0 195.222 0.544 10 0 ACAERN Nc1ccc(NCC2COC2)cn1 1161949581 760826465 /nfs/dbraw/zinc/82/64/65/760826465.db2.gz YIUKRNXAQZJRHV-UHFFFAOYSA-N 0 0 179.223 0.722 10 0 ACAERN O=C(CNc1cccnc1)NC1CC1 1161893702 760827171 /nfs/dbraw/zinc/82/71/71/760827171.db2.gz IJVBBHVFHBMAJZ-UHFFFAOYSA-N 0 0 191.234 0.772 10 0 ACAERN CCc1cccc(NCC(N)=O)n1 1161845002 760827316 /nfs/dbraw/zinc/82/73/16/760827316.db2.gz BGOMDXDTYNEPRL-UHFFFAOYSA-N 0 0 179.223 0.541 10 0 ACAERN Nc1ccc(NC2CC(F)C2)nn1 1162209571 760828159 /nfs/dbraw/zinc/82/81/59/760828159.db2.gz JMADNTCNNNSMJK-UHFFFAOYSA-N 0 0 182.202 0.971 10 0 ACAERN Nc1cnc(NC2CC(F)C2)nc1 1162213963 760829555 /nfs/dbraw/zinc/82/95/55/760829555.db2.gz JQJYRZAEIJLREX-UHFFFAOYSA-N 0 0 182.202 0.971 10 0 ACAERN Cc1cncnc1NCc1ncon1 1162282795 760830030 /nfs/dbraw/zinc/83/00/30/760830030.db2.gz SWUMKGRDZCCXHU-UHFFFAOYSA-N 0 0 191.194 0.780 10 0 ACAERN Cc1cncnc1NC1(C(N)=O)CC1 1162547395 760831473 /nfs/dbraw/zinc/83/14/73/760831473.db2.gz BPNWCKYHEBXZJJ-UHFFFAOYSA-N 0 0 192.222 0.215 10 0 ACAERN CCCONC(=O)c1ccc(O)cn1 1163234225 760835960 /nfs/dbraw/zinc/83/59/60/760835960.db2.gz PBLXQSVFNVMOHN-UHFFFAOYSA-N 0 0 196.206 0.859 10 0 ACAERN CCc1cccc(NC[C@@H](O)CO)n1 1163356160 760836267 /nfs/dbraw/zinc/83/62/67/760836267.db2.gz LJBOESTUZPGXJP-SECBINFHSA-N 0 0 196.250 0.409 10 0 ACAERN CC(C)n1cc(NC[C@@H](O)CO)cn1 1163352164 760836293 /nfs/dbraw/zinc/83/62/93/760836293.db2.gz ARRJFCVNUGBGKX-SECBINFHSA-N 0 0 199.254 0.229 10 0 ACAERN OC[C@H](O)CNc1ccc(CF)cc1 1163353613 760837062 /nfs/dbraw/zinc/83/70/62/760837062.db2.gz ZISLQBLTNDETIU-SNVBAGLBSA-N 0 0 199.225 0.921 10 0 ACAERN Fc1ccc(N2CCC2)nn1 1163537223 760842964 /nfs/dbraw/zinc/84/29/64/760842964.db2.gz HHDYUSMPTGLOSC-UHFFFAOYSA-N 0 0 153.160 0.826 10 0 ACAERN OC1CC2(C1)CN(c1cnccn1)C2 1163733999 760847726 /nfs/dbraw/zinc/84/77/26/760847726.db2.gz CRGQYMZZKHKYHC-UHFFFAOYSA-N 0 0 191.234 0.438 10 0 ACAERN COCC1CN(c2ccnc(N)n2)C1 1163732870 760847777 /nfs/dbraw/zinc/84/77/77/760847777.db2.gz XDCHBYVLBUJZMN-UHFFFAOYSA-N 0 0 194.238 0.141 10 0 ACAERN OC1CC2(C1)CN(c1ncccn1)C2 1163734389 760847797 /nfs/dbraw/zinc/84/77/97/760847797.db2.gz IQPRGJVHUBHIRN-UHFFFAOYSA-N 0 0 191.234 0.438 10 0 ACAERN COCC1CN(c2ccc(N)cn2)C1 1163730749 760848091 /nfs/dbraw/zinc/84/80/91/760848091.db2.gz SMZVKZXLZUQULR-UHFFFAOYSA-N 0 0 193.250 0.746 10 0 ACAERN COCC1CN(c2ncccc2N)C1 1163730051 760848270 /nfs/dbraw/zinc/84/82/70/760848270.db2.gz INBHIQDUPOZLER-UHFFFAOYSA-N 0 0 193.250 0.746 10 0 ACAERN COCC1CN(c2ccc(F)nn2)C1 1163730570 760848578 /nfs/dbraw/zinc/84/85/78/760848578.db2.gz SQDHFFDAUFKZEQ-UHFFFAOYSA-N 0 0 197.213 0.698 10 0 ACAERN OC1CC2(C1)CN(c1cccnn1)C2 1163734645 760848590 /nfs/dbraw/zinc/84/85/90/760848590.db2.gz OBGAJWWSCKRVTI-UHFFFAOYSA-N 0 0 191.234 0.438 10 0 ACAERN OC1CC2(C1)CN(c1ccncn1)C2 1163733918 760848881 /nfs/dbraw/zinc/84/88/81/760848881.db2.gz ARHLBLIKIDDLHC-UHFFFAOYSA-N 0 0 191.234 0.438 10 0 ACAERN Nc1nccc(N2CCCCO2)n1 1163931120 760850035 /nfs/dbraw/zinc/85/00/35/760850035.db2.gz DBJQDMMCDQAZSS-UHFFFAOYSA-N 0 0 180.211 0.591 10 0 ACAERN C1=CCN(c2cccnn2)C1 1163915752 760850744 /nfs/dbraw/zinc/85/07/44/760850744.db2.gz MHFIWSPFPGHHNP-UHFFFAOYSA-N 0 0 147.181 0.853 10 0 ACAERN Nc1cc(N2CCCCO2)ncn1 1163931838 760851106 /nfs/dbraw/zinc/85/11/06/760851106.db2.gz VYRIQFQSHLNSTL-UHFFFAOYSA-N 0 0 180.211 0.591 10 0 ACAERN Fc1ccc(N2CC=CC2)nn1 1163917039 760851315 /nfs/dbraw/zinc/85/13/15/760851315.db2.gz KLKMMLSRFNIZOS-UHFFFAOYSA-N 0 0 165.171 0.992 10 0 ACAERN C=C/C=C\CC(=O)NCCN(C)OC 1163999792 760851514 /nfs/dbraw/zinc/85/15/14/760851514.db2.gz KOTMGYIJXKONQU-WAYWQWQTSA-N 0 0 198.266 0.728 10 0 ACAERN Cc1cnnc(N2C[C@H](F)[C@H](O)C2)c1 1164104420 760851649 /nfs/dbraw/zinc/85/16/49/760851649.db2.gz YXWVOMMCOMQEAO-JGVFFNPUSA-N 0 0 197.213 0.304 10 0 ACAERN Nc1cccnc1N1C[C@H](F)[C@H](O)C1 1164113036 760851959 /nfs/dbraw/zinc/85/19/59/760851959.db2.gz PMLFUSUWEHPYTP-POYBYMJQSA-N 0 0 197.213 0.183 10 0 ACAERN C=C/C=C/CC(=O)NCCN(C)OC 1163999791 760852056 /nfs/dbraw/zinc/85/20/56/760852056.db2.gz KOTMGYIJXKONQU-AATRIKPKSA-N 0 0 198.266 0.728 10 0 ACAERN Nc1ccc(N2C[C@H](F)[C@H](O)C2)nc1 1164104258 760852224 /nfs/dbraw/zinc/85/22/24/760852224.db2.gz QGFIBBARNREAMC-JGVFFNPUSA-N 0 0 197.213 0.183 10 0 ACAERN Cc1ccnnc1N1C[C@H](F)[C@H](O)C1 1164113352 760852370 /nfs/dbraw/zinc/85/23/70/760852370.db2.gz UZXPQKDVULBFOK-JGVFFNPUSA-N 0 0 197.213 0.304 10 0 ACAERN Cc1cncc(N2C[C@H](F)[C@H](O)C2)n1 1164112689 760852525 /nfs/dbraw/zinc/85/25/25/760852525.db2.gz FIOPALYFWSMKMR-JGVFFNPUSA-N 0 0 197.213 0.304 10 0 ACAERN Cc1ccnc(N2C[C@H](F)[C@H](O)C2)c1 1164104337 760852965 /nfs/dbraw/zinc/85/29/65/760852965.db2.gz ULKIOJZMFAEDII-DTWKUNHWSA-N 0 0 196.225 0.909 10 0 ACAERN Cn1ccc(NCC2(CO)CCC2)n1 1164363852 760854042 /nfs/dbraw/zinc/85/40/42/760854042.db2.gz QAMNVYMEDNAVGM-UHFFFAOYSA-N 0 0 195.266 0.995 10 0 ACAERN Cn1cnc(NCC2(CO)CCC2)c1 1164363652 760854668 /nfs/dbraw/zinc/85/46/68/760854668.db2.gz DTFBLELECZVMSV-UHFFFAOYSA-N 0 0 195.266 0.995 10 0 ACAERN CC1(F)CN(c2cc(N)ncn2)C1 1164589253 760855713 /nfs/dbraw/zinc/85/57/13/760855713.db2.gz VPCUPANPAZMLLK-UHFFFAOYSA-N 0 0 182.202 0.607 10 0 ACAERN COC(=O)CNc1ncncc1C 1164562724 760855734 /nfs/dbraw/zinc/85/57/34/760855734.db2.gz YFWBFKUHUYXYPQ-UHFFFAOYSA-N 0 0 181.195 0.370 10 0 ACAERN CC1(F)CN(c2ccnc(N)n2)C1 1164589098 760855805 /nfs/dbraw/zinc/85/58/05/760855805.db2.gz NFUSFPFVHGYGPU-UHFFFAOYSA-N 0 0 182.202 0.607 10 0 ACAERN [NH3+]CCON=c1nccc(Cl)[n-]1 1164435905 760855984 /nfs/dbraw/zinc/85/59/84/760855984.db2.gz QUCVESZBOLHHCO-UHFFFAOYSA-N 0 0 188.618 0.432 10 0 ACAERN CNc1ccnc(NCC(=O)OC)n1 1164552022 760857162 /nfs/dbraw/zinc/85/71/62/760857162.db2.gz WNOQJRYOXLKHHM-UHFFFAOYSA-N 0 0 196.210 0.103 10 0 ACAERN CNc1ccnc(N[C@H](C)CCO)n1 1165865687 760857582 /nfs/dbraw/zinc/85/75/82/760857582.db2.gz ALPIQHLITOJSHG-SSDOTTSWSA-N 0 0 196.254 0.701 10 0 ACAERN C[C@@H](CCO)Nc1ccc(=O)n(C)c1 1165904375 760857609 /nfs/dbraw/zinc/85/76/09/760857609.db2.gz IHCXFOLZKSPKKJ-QMMMGPOBSA-N 0 0 196.250 0.568 10 0 ACAERN C[C@H](CCO)Nc1cncnc1 1165894118 760858091 /nfs/dbraw/zinc/85/80/91/760858091.db2.gz PAUFOCNPZNSSEM-SSDOTTSWSA-N 0 0 167.212 0.659 10 0 ACAERN C[C@H](CCO)Nc1cn(C)cn1 1165892760 760858112 /nfs/dbraw/zinc/85/81/12/760858112.db2.gz BKBCOJJRDOPAQD-SSDOTTSWSA-N 0 0 169.228 0.603 10 0 ACAERN Cc1ncc(C)c(N2CC(O)C2)n1 1166937045 760862501 /nfs/dbraw/zinc/86/25/01/760862501.db2.gz FVYSHRVJMIIZTO-UHFFFAOYSA-N 0 0 179.223 0.274 10 0 ACAERN COCc1ccc(N2CC(=O)C2)nc1 1166738623 760861717 /nfs/dbraw/zinc/86/17/17/760861717.db2.gz STJBLIPMWCBXOP-UHFFFAOYSA-N 0 0 192.218 0.617 10 0 ACAERN C[C@H](CCO)Nc1ccc(=O)n(C)c1 1165904374 760858451 /nfs/dbraw/zinc/85/84/51/760858451.db2.gz IHCXFOLZKSPKKJ-MRVPVSSYSA-N 0 0 196.250 0.568 10 0 ACAERN C[C@@H](CCO)Nc1cn(C)cn1 1165892762 760858457 /nfs/dbraw/zinc/85/84/57/760858457.db2.gz BKBCOJJRDOPAQD-ZETCQYMHSA-N 0 0 169.228 0.603 10 0 ACAERN C[C@@H](CCO)Nc1cncnc1 1165894122 760858560 /nfs/dbraw/zinc/85/85/60/760858560.db2.gz PAUFOCNPZNSSEM-ZETCQYMHSA-N 0 0 167.212 0.659 10 0 ACAERN CNc1ccnc(N[C@@H](C)CCO)n1 1165865688 760858970 /nfs/dbraw/zinc/85/89/70/760858970.db2.gz ALPIQHLITOJSHG-ZETCQYMHSA-N 0 0 196.254 0.701 10 0 ACAERN CSc1nccc(N2CC(=O)C2)n1 1166735007 760860194 /nfs/dbraw/zinc/86/01/94/760860194.db2.gz WFBWBZLNGNOAML-UHFFFAOYSA-N 0 0 195.247 0.588 10 0 ACAERN Cc1ccnc(N2CC(=O)C2)c1 1166734440 760860212 /nfs/dbraw/zinc/86/02/12/760860212.db2.gz NWFDSBBAXIEXEF-UHFFFAOYSA-N 0 0 162.192 0.779 10 0 ACAERN COCc1ccnc(N2CC(=O)C2)c1 1166734437 760860215 /nfs/dbraw/zinc/86/02/15/760860215.db2.gz NPKNQSBBAVGGIP-UHFFFAOYSA-N 0 0 192.218 0.617 10 0 ACAERN O=C1CN(c2nccc(C(F)F)n2)C1 1166737990 760860255 /nfs/dbraw/zinc/86/02/55/760860255.db2.gz GLHYNANUBPHZPD-UHFFFAOYSA-N 0 0 199.160 0.803 10 0 ACAERN CCc1cc(N2CC(=O)C2)ncn1 1166738584 760860280 /nfs/dbraw/zinc/86/02/80/760860280.db2.gz QWCHHZPPBHCZEB-UHFFFAOYSA-N 0 0 177.207 0.428 10 0 ACAERN CCc1cn(Cc2cnn(C)n2)cn1 1166823510 760860379 /nfs/dbraw/zinc/86/03/79/760860379.db2.gz VHZGRQJKEHTMJK-UHFFFAOYSA-N 0 0 191.238 0.622 10 0 ACAERN COc1cccnc1N1CC(=O)C1 1166734946 760860484 /nfs/dbraw/zinc/86/04/84/760860484.db2.gz UZEAFKPUSILONC-UHFFFAOYSA-N 0 0 178.191 0.479 10 0 ACAERN CCOc1cnc(N2CC(=O)C2)nc1 1166734468 760860656 /nfs/dbraw/zinc/86/06/56/760860656.db2.gz PKIONPHLIDWYMJ-UHFFFAOYSA-N 0 0 193.206 0.264 10 0 ACAERN COc1ccnc(N2CC(=O)C2)c1 1166735025 760860704 /nfs/dbraw/zinc/86/07/04/760860704.db2.gz WRCJBONNVOLULJ-UHFFFAOYSA-N 0 0 178.191 0.479 10 0 ACAERN Cc1cc(F)cnc1N1CC(=O)C1 1166734449 760860722 /nfs/dbraw/zinc/86/07/22/760860722.db2.gz OFGFUPTXLPNLLN-UHFFFAOYSA-N 0 0 180.182 0.918 10 0 ACAERN CCOc1cc(N2CC(=O)C2)ncn1 1166738365 760860728 /nfs/dbraw/zinc/86/07/28/760860728.db2.gz PMMKWQBAVLJPLQ-UHFFFAOYSA-N 0 0 193.206 0.264 10 0 ACAERN COc1cccc(N2CC(=O)C2)n1 1166734501 760860805 /nfs/dbraw/zinc/86/08/05/760860805.db2.gz REXYBMLXFFQARW-UHFFFAOYSA-N 0 0 178.191 0.479 10 0 ACAERN O=C1CN(c2cc(C3CC3)ncn2)C1 1166738610 760860844 /nfs/dbraw/zinc/86/08/44/760860844.db2.gz RYDPPGBJDXJMNQ-UHFFFAOYSA-N 0 0 189.218 0.743 10 0 ACAERN Fc1ccc(N2C[C@@H]3C[C@H]2CO3)nn1 1166756676 760861008 /nfs/dbraw/zinc/86/10/08/760861008.db2.gz LWNSQRFDUIFEOR-BQBZGAKWSA-N 0 0 195.197 0.593 10 0 ACAERN CCCc1nccnc1N1CC(=O)C1 1166739786 760861138 /nfs/dbraw/zinc/86/11/38/760861138.db2.gz MNFIZFCXOHUYKN-UHFFFAOYSA-N 0 0 191.234 0.818 10 0 ACAERN CCOc1cccnc1N1CC(=O)C1 1166740024 760861150 /nfs/dbraw/zinc/86/11/50/760861150.db2.gz UGIWBHRHDFVOJJ-UHFFFAOYSA-N 0 0 192.218 0.869 10 0 ACAERN Cc1ccc(C=O)c(OCC(N)=O)c1 1166769205 760861304 /nfs/dbraw/zinc/86/13/04/760861304.db2.gz IOWQUBYNFMHOJR-UHFFFAOYSA-N 0 0 193.202 0.672 10 0 ACAERN CCOc1nccnc1N1CC(=O)C1 1166740023 760861430 /nfs/dbraw/zinc/86/14/30/760861430.db2.gz UGHWSGQZCVGHCC-UHFFFAOYSA-N 0 0 193.206 0.264 10 0 ACAERN Cc1cnnc(N2CC(=O)C2)c1 1166735271 760861522 /nfs/dbraw/zinc/86/15/22/760861522.db2.gz YVDKDUSUHUEWBE-UHFFFAOYSA-N 0 0 163.180 0.174 10 0 ACAERN Cc1cnc(N2CC(=O)C2)c(F)c1 1166735301 760861535 /nfs/dbraw/zinc/86/15/35/760861535.db2.gz ZOTSMWLDZBFFBI-UHFFFAOYSA-N 0 0 180.182 0.918 10 0 ACAERN Cc1cnc(N2CC(=O)C2)c(C)n1 1166735268 760861653 /nfs/dbraw/zinc/86/16/53/760861653.db2.gz YTDOCPDEQSJUDU-UHFFFAOYSA-N 0 0 177.207 0.483 10 0 ACAERN CCc1nc(C)cc(N2CC(=O)C2)n1 1166738629 760861723 /nfs/dbraw/zinc/86/17/23/760861723.db2.gz TVNLXYNZILKGFD-UHFFFAOYSA-N 0 0 191.234 0.737 10 0 ACAERN Cc1cncc(N2CC(=O)C2)n1 1166734494 760861849 /nfs/dbraw/zinc/86/18/49/760861849.db2.gz QTJQAFRTEFQYTL-UHFFFAOYSA-N 0 0 163.180 0.174 10 0 ACAERN CCc1cn(Cc2cnnn2C)cn1 1166823476 760861872 /nfs/dbraw/zinc/86/18/72/760861872.db2.gz TXEGPIQMWIKHJN-UHFFFAOYSA-N 0 0 191.238 0.622 10 0 ACAERN CCN(c1cc(N)ncn1)C1COC1 1166943242 760862146 /nfs/dbraw/zinc/86/21/46/760862146.db2.gz CXFHFKMOWVDEHK-UHFFFAOYSA-N 0 0 194.238 0.284 10 0 ACAERN CCN(c1ccc(N)cn1)C1COC1 1166941608 760862196 /nfs/dbraw/zinc/86/21/96/760862196.db2.gz AFUKIGUARBYLAY-UHFFFAOYSA-N 0 0 193.250 0.889 10 0 ACAERN COCc1ccc(N2CC(O)C2)nc1 1166938888 760862206 /nfs/dbraw/zinc/86/22/06/760862206.db2.gz OMQUIVNPDPRHHT-UHFFFAOYSA-N 0 0 194.234 0.409 10 0 ACAERN CCN(c1ccc(F)nn1)C1COC1 1166943074 760862241 /nfs/dbraw/zinc/86/22/41/760862241.db2.gz ZPHVXINLPKEYTP-UHFFFAOYSA-N 0 0 197.213 0.841 10 0 ACAERN Cc1cc(Cl)nc(N2CC(O)C2)n1 1166935668 760862343 /nfs/dbraw/zinc/86/23/43/760862343.db2.gz GIELHBRICWBIJA-UHFFFAOYSA-N 0 0 199.641 0.619 10 0 ACAERN CCN(c1ccnc(N)n1)C1COC1 1166942221 760862492 /nfs/dbraw/zinc/86/24/92/760862492.db2.gz JQQJNWIYWHBXHD-UHFFFAOYSA-N 0 0 194.238 0.284 10 0 ACAERN CN(c1ccc(N)cn1)C1(C)COC1 1166984456 760862602 /nfs/dbraw/zinc/86/26/02/760862602.db2.gz LUSJATZXVZEZKQ-UHFFFAOYSA-N 0 0 193.250 0.889 10 0 ACAERN CC(=O)[C@H](C)Sc1ncnc(N)n1 1166956461 760862700 /nfs/dbraw/zinc/86/27/00/760862700.db2.gz MVQVBJANAGQQGY-YFKPBYRVSA-N 0 0 198.251 0.523 10 0 ACAERN CN(c1ccc(F)nn1)C1(C)COC1 1166985054 760862765 /nfs/dbraw/zinc/86/27/65/760862765.db2.gz NRDYKZVXEKQMSE-UHFFFAOYSA-N 0 0 197.213 0.841 10 0 ACAERN Cc1cnc(N2CC(O)C2)c(F)c1 1166935832 760862795 /nfs/dbraw/zinc/86/27/95/760862795.db2.gz QLHASCLLVUZXLF-UHFFFAOYSA-N 0 0 182.198 0.710 10 0 ACAERN CCN(c1ncccc1N)C1COC1 1166942960 760862907 /nfs/dbraw/zinc/86/29/07/760862907.db2.gz YTRQLLSOEPFRHR-UHFFFAOYSA-N 0 0 193.250 0.889 10 0 ACAERN Cc1cc(F)cnc1N1CC(O)C1 1166937754 760862921 /nfs/dbraw/zinc/86/29/21/760862921.db2.gz TYMBEDWUAFYCCX-UHFFFAOYSA-N 0 0 182.198 0.710 10 0 ACAERN CN(c1ncccc1N)C1(C)COC1 1166984892 760863008 /nfs/dbraw/zinc/86/30/08/760863008.db2.gz KRXNAGSPNVJFJY-UHFFFAOYSA-N 0 0 193.250 0.889 10 0 ACAERN COCc1ccnc(N2CC(O)C2)c1 1166937366 760863197 /nfs/dbraw/zinc/86/31/97/760863197.db2.gz OHVBKSKTWMKPMI-UHFFFAOYSA-N 0 0 194.234 0.409 10 0 ACAERN OC1CN(c2ncc(C3CC3)cn2)C1 1166937043 760863505 /nfs/dbraw/zinc/86/35/05/760863505.db2.gz FSOSTKVWTVCYGM-UHFFFAOYSA-N 0 0 191.234 0.535 10 0 ACAERN CC(=O)[C@@H](C)Sc1ncnc(N)n1 1166956460 760863807 /nfs/dbraw/zinc/86/38/07/760863807.db2.gz MVQVBJANAGQQGY-RXMQYKEDSA-N 0 0 198.251 0.523 10 0 ACAERN CN(c1cc(N)ncn1)C1(C)COC1 1166985678 760863886 /nfs/dbraw/zinc/86/38/86/760863886.db2.gz GESIZKRBGGMZEB-UHFFFAOYSA-N 0 0 194.238 0.284 10 0 ACAERN Cc1cnc(N2CC(O)C2)c(C)n1 1166935703 760863901 /nfs/dbraw/zinc/86/39/01/760863901.db2.gz IVJNKPXFMKZEHJ-UHFFFAOYSA-N 0 0 179.223 0.274 10 0 ACAERN CN(CC1=NOCC1)Cc1cc[nH]n1 1167387034 760864849 /nfs/dbraw/zinc/86/48/49/760864849.db2.gz OBNFZTHUKRFNCN-UHFFFAOYSA-N 0 0 194.238 0.618 10 0 ACAERN c1nc(CN[C@@H]2C[C@@H]3C[C@@H]3C2)no1 1167891985 760876324 /nfs/dbraw/zinc/87/63/24/760876324.db2.gz QUBTUNZKKCROQB-JIGDXULJSA-N 0 0 179.223 0.958 10 0 ACAERN c1nc(CN[C@H]2C[C@@H]3C[C@@H]3C2)no1 1167891989 760877279 /nfs/dbraw/zinc/87/72/79/760877279.db2.gz QUBTUNZKKCROQB-RNLVFQAGSA-N 0 0 179.223 0.958 10 0 ACAERN COC(=O)[C@H](C)N[C@@H]1C[C@@H]2C[C@@H]2C1 1167896210 760879206 /nfs/dbraw/zinc/87/92/06/760879206.db2.gz AGEVWERKVGINDF-RBXMUDONSA-N 0 0 183.251 0.936 10 0 ACAERN COC(=O)CN[C@@H]1C[C@@H]2C[C@@H]2C1 1167897221 760879548 /nfs/dbraw/zinc/87/95/48/760879548.db2.gz IMAPUBDCUPDOJB-JIGDXULJSA-N 0 0 169.224 0.548 10 0 ACAERN N#CN[C@@H]1C[C@@H]2C[C@@H]2C1 1167902004 760879664 /nfs/dbraw/zinc/87/96/64/760879664.db2.gz JDGXLRLCHOXPRK-ZMONIFLSSA-N 0 0 122.171 0.856 10 0 ACAERN CCOC(=O)CN[C@@H]1C[C@@H]2C[C@@H]2C1 1167905947 760880406 /nfs/dbraw/zinc/88/04/06/760880406.db2.gz PYIAVTPRXMXTJU-BRPSZJMVSA-N 0 0 183.251 0.938 10 0 ACAERN CCCNc1nnc(Cl)nn1 1168132530 760894780 /nfs/dbraw/zinc/89/47/80/760894780.db2.gz LSBHUUONUJFBQD-UHFFFAOYSA-N 0 0 173.607 0.742 10 0 ACAERN OCC1(Nc2ccc(F)cn2)COC1 1168173443 760897241 /nfs/dbraw/zinc/89/72/41/760897241.db2.gz BMVHHQJXQUKATM-UHFFFAOYSA-N 0 0 198.197 0.394 10 0 ACAERN Cc1ccc(NC2(CO)COC2)nc1 1168173293 760897254 /nfs/dbraw/zinc/89/72/54/760897254.db2.gz TWMJWXJFQCUTLC-UHFFFAOYSA-N 0 0 194.234 0.563 10 0 ACAERN Cc1cccnc1NC1(CO)COC1 1168172380 760897605 /nfs/dbraw/zinc/89/76/05/760897605.db2.gz KNDFDORXIAQCLS-UHFFFAOYSA-N 0 0 194.234 0.563 10 0 ACAERN OCC1(Nc2cccc(F)n2)COC1 1168175077 760897612 /nfs/dbraw/zinc/89/76/12/760897612.db2.gz XEDDJTYVWQTHOE-UHFFFAOYSA-N 0 0 198.197 0.394 10 0 ACAERN OCC1(Nc2ccccn2)COC1 1168172458 760897992 /nfs/dbraw/zinc/89/79/92/760897992.db2.gz OPQODPGFFNFGSX-UHFFFAOYSA-N 0 0 180.207 0.255 10 0 ACAERN C[C@H]1OCCN(CC2=NOCC2)[C@@H]1C 1168317147 760898826 /nfs/dbraw/zinc/89/88/26/760898826.db2.gz JIFSAJDPKDMDTM-RKDXNWHRSA-N 0 0 198.266 0.872 10 0 ACAERN Nc1cccc(NC2(CO)COC2)c1 1168179209 760898336 /nfs/dbraw/zinc/89/83/36/760898336.db2.gz DWTWLLGAOAQUNH-UHFFFAOYSA-N 0 0 194.234 0.442 10 0 ACAERN C[C@@H]1OCCN(CC2=NOCC2)[C@@H]1C 1168317144 760899460 /nfs/dbraw/zinc/89/94/60/760899460.db2.gz JIFSAJDPKDMDTM-BDAKNGLRSA-N 0 0 198.266 0.872 10 0 ACAERN c1cncc(NC[C@H]2COCCO2)c1 1168267398 760899588 /nfs/dbraw/zinc/89/95/88/760899588.db2.gz LRBQPKAJKFTYCM-JTQLQIEISA-N 0 0 194.234 0.909 10 0 ACAERN c1ncc(NC[C@H]2COCCO2)cn1 1168266998 760899655 /nfs/dbraw/zinc/89/96/55/760899655.db2.gz GZTBKJAUDHQITO-VIFPVBQESA-N 0 0 195.222 0.304 10 0 ACAERN C[C@@H]1OCCN(CC2=NOCC2)[C@H]1C 1168317146 760899796 /nfs/dbraw/zinc/89/97/96/760899796.db2.gz JIFSAJDPKDMDTM-IUCAKERBSA-N 0 0 198.266 0.872 10 0 ACAERN C[C@H]1[C@@H](C)OCCN1CC1=NOCC1 1168317145 760901701 /nfs/dbraw/zinc/90/17/01/760901701.db2.gz JIFSAJDPKDMDTM-DTWKUNHWSA-N 0 0 198.266 0.872 10 0 ACAERN CCc1ncncc1NC#N 1168631940 760914467 /nfs/dbraw/zinc/91/44/67/760914467.db2.gz HLUAFWZRWSFXMY-UHFFFAOYSA-N 0 0 148.169 0.932 10 0 ACAERN Cc1cc(NC#N)ncn1 1168631350 760916464 /nfs/dbraw/zinc/91/64/64/760916464.db2.gz QAFZNJOSUPGNIO-UHFFFAOYSA-N 0 0 134.142 0.678 10 0 ACAERN Cc1cncnc1NCC1OCCO1 1169067853 760925113 /nfs/dbraw/zinc/92/51/13/760925113.db2.gz XCAUUZBWWNOYEN-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN Cc1ccnc(NCC2OCCO2)n1 1169066677 760926353 /nfs/dbraw/zinc/92/63/53/760926353.db2.gz JCIGZQUWYVSJMT-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN Fc1cnc(NCC2OCCO2)nc1 1169066916 760926528 /nfs/dbraw/zinc/92/65/28/760926528.db2.gz KVGLQSATCHZRGI-UHFFFAOYSA-N 0 0 199.185 0.401 10 0 ACAERN Cc1ccc(NCC2OCCO2)nn1 1169064721 760927703 /nfs/dbraw/zinc/92/77/03/760927703.db2.gz SEZZJSNKNULYMS-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN Cc1cc(NCCC(N)=O)cnc1C 1168954439 760928608 /nfs/dbraw/zinc/92/86/08/760928608.db2.gz OOQIYMUBMVTACI-UHFFFAOYSA-N 0 0 193.250 0.986 10 0 ACAERN Nc1cncc(NCC2OCCO2)c1 1169064944 760930159 /nfs/dbraw/zinc/93/01/59/760930159.db2.gz WXHSRHCPDCLKPE-UHFFFAOYSA-N 0 0 195.222 0.449 10 0 ACAERN Cc1cnc(NCC2OCCO2)nc1 1169067903 760932725 /nfs/dbraw/zinc/93/27/25/760932725.db2.gz ZEAOQWIPHABSLS-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN c1ccc(NCC2OCCO2)nc1 1169060214 760933849 /nfs/dbraw/zinc/93/38/49/760933849.db2.gz OOILVWHWKCHVHO-UHFFFAOYSA-N 0 0 180.207 0.866 10 0 ACAERN Cc1nccnc1NCC1OCCO1 1169067000 760933918 /nfs/dbraw/zinc/93/39/18/760933918.db2.gz PJALXXDBSXENAY-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN Nc1ccc(NCC2OCCO2)cn1 1169066688 760934562 /nfs/dbraw/zinc/93/45/62/760934562.db2.gz JPAYTHKQQLPINI-UHFFFAOYSA-N 0 0 195.222 0.449 10 0 ACAERN Cc1cncnc1NCCC(N)=O 1168954833 760934532 /nfs/dbraw/zinc/93/45/32/760934532.db2.gz TUYVYQZGHMTAPP-UHFFFAOYSA-N 0 0 180.211 0.072 10 0 ACAERN Fc1cnccc1NCC1OCCO1 1169064160 760935285 /nfs/dbraw/zinc/93/52/85/760935285.db2.gz HKTORCWERCHRGH-UHFFFAOYSA-N 0 0 198.197 0.427 10 0 ACAERN CCc1cccc(NCCC(N)=O)n1 1168960914 760937833 /nfs/dbraw/zinc/93/78/33/760937833.db2.gz CDBOBAOBTQZAFV-UHFFFAOYSA-N 0 0 193.250 0.931 10 0 ACAERN Cc1nccc(NCC2OCCO2)n1 1169066586 760937877 /nfs/dbraw/zinc/93/78/77/760937877.db2.gz GJXDOKWOGXJJQF-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN Cc1cc(NCC2OCCO2)ncn1 1169066661 760938137 /nfs/dbraw/zinc/93/81/37/760938137.db2.gz ILVHDPVGAKBUFH-UHFFFAOYSA-N 0 0 195.222 0.570 10 0 ACAERN CNc1ccnc(NC[C@H](C)OC)n1 1169773240 760992901 /nfs/dbraw/zinc/99/29/01/760992901.db2.gz VEYUZFKYWULPCD-ZETCQYMHSA-N 0 0 196.254 0.965 10 0 ACAERN CNC(=O)[C@H](C)Nc1ncncc1C 1169984397 761002418 /nfs/dbraw/zinc/00/24/18/761002418.db2.gz WMTFTJYFHALDPE-ZETCQYMHSA-N 0 0 194.238 0.331 10 0 ACAERN OC[C@H]1C[C@@H](O)CN1c1ccccc1 1170285860 761045514 /nfs/dbraw/zinc/04/55/14/761045514.db2.gz GPAZXOBBTWZJOL-GHMZBOCLSA-N 0 0 193.246 0.619 10 0 ACAERN OC[C@H]1C[C@@H](O)CN1c1cccnc1 1170286223 761048378 /nfs/dbraw/zinc/04/83/78/761048378.db2.gz UOZHVGFQZNBDIU-NXEZZACHSA-N 0 0 194.234 0.014 10 0 ACAERN Cc1cc(CN2NC(=O)C[C@@H]2C)no1 1170958801 761077445 /nfs/dbraw/zinc/07/74/45/761077445.db2.gz MJXMYDHLWYFJOA-LURJTMIESA-N 0 0 195.222 0.608 10 0 ACAERN C[C@@H]1CC(=O)NN1CC1CC1 1170958073 761075654 /nfs/dbraw/zinc/07/56/54/761075654.db2.gz IHBIDWSQXBYXCZ-ZCFIWIBFSA-N 0 0 154.213 0.522 10 0 ACAERN CCOCCN1NC(=O)C[C@H]1C 1170960627 761076387 /nfs/dbraw/zinc/07/63/87/761076387.db2.gz ZPFONMRPXKQJSB-SSDOTTSWSA-N 0 0 172.228 0.148 10 0 ACAERN Cc1conc1CN1NC(=O)C[C@H]1C 1170959132 761076597 /nfs/dbraw/zinc/07/65/97/761076597.db2.gz OQZFUQPLUSCYLO-SSDOTTSWSA-N 0 0 195.222 0.608 10 0 ACAERN C[C@H]1CC(=O)NN1CC1CC1 1170958072 761077220 /nfs/dbraw/zinc/07/72/20/761077220.db2.gz IHBIDWSQXBYXCZ-LURJTMIESA-N 0 0 154.213 0.522 10 0 ACAERN CCOCCN1NC(=O)C[C@@H]1C 1170960628 761077681 /nfs/dbraw/zinc/07/76/81/761077681.db2.gz ZPFONMRPXKQJSB-ZETCQYMHSA-N 0 0 172.228 0.148 10 0 ACAERN C[C@H]1CC(=O)NN1Cc1cncs1 1170958806 761078056 /nfs/dbraw/zinc/07/80/56/761078056.db2.gz MNELHHLVSWUIMV-LURJTMIESA-N 0 0 197.263 0.769 10 0 ACAERN Cc1conc1CN1NC(=O)C[C@@H]1C 1170959133 761078778 /nfs/dbraw/zinc/07/87/78/761078778.db2.gz OQZFUQPLUSCYLO-ZETCQYMHSA-N 0 0 195.222 0.608 10 0 ACAERN Cc1cc(CN2NC(=O)C[C@H]2C)no1 1170958802 761078851 /nfs/dbraw/zinc/07/88/51/761078851.db2.gz MJXMYDHLWYFJOA-ZCFIWIBFSA-N 0 0 195.222 0.608 10 0 ACAERN C[C@@H]1CC(=O)NN1Cc1cncs1 1170958808 761078877 /nfs/dbraw/zinc/07/88/77/761078877.db2.gz MNELHHLVSWUIMV-ZCFIWIBFSA-N 0 0 197.263 0.769 10 0 ACAERN CC[C@@H]1OCC[C@H]1N[C@@H]1CCOC1=O 1171025631 761080390 /nfs/dbraw/zinc/08/03/90/761080390.db2.gz GHYIPRFKWOKTRZ-HLTSFMKQSA-N 0 0 199.250 0.459 10 0 ACAERN Cc1nc([C@@H]2CCN(CCF)C2)n[nH]1 1171227771 761080401 /nfs/dbraw/zinc/08/04/01/761080401.db2.gz CZOACVLYTOUFPH-MRVPVSSYSA-N 0 0 198.245 0.872 10 0 ACAERN Cc1nc([C@H]2CCN(CCF)C2)n[nH]1 1171227772 761081102 /nfs/dbraw/zinc/08/11/02/761081102.db2.gz CZOACVLYTOUFPH-QMMMGPOBSA-N 0 0 198.245 0.872 10 0 ACAERN CC(=O)N1CC(Nc2ccccn2)C1 1171075138 761081179 /nfs/dbraw/zinc/08/11/79/761081179.db2.gz PEQZACQTJSGDBU-UHFFFAOYSA-N 0 0 191.234 0.724 10 0 ACAERN FCCN1CC[C@]12CCOC2 1171277547 761081650 /nfs/dbraw/zinc/08/16/50/761081650.db2.gz OYRVVHLXJHEJHZ-MRVPVSSYSA-N 0 0 159.204 0.821 10 0 ACAERN CC[C@@H]1OCC[C@H]1N[C@H]1CCOC1=O 1171025633 761082493 /nfs/dbraw/zinc/08/24/93/761082493.db2.gz GHYIPRFKWOKTRZ-VGMNWLOBSA-N 0 0 199.250 0.459 10 0 ACAERN FCCN1CC[C@@]12CCOC2 1171277562 761082885 /nfs/dbraw/zinc/08/28/85/761082885.db2.gz OYRVVHLXJHEJHZ-QMMMGPOBSA-N 0 0 159.204 0.821 10 0 ACAERN C[C@@H](O)C(=O)Nc1cccc(F)c1O 1171632697 761086503 /nfs/dbraw/zinc/08/65/03/761086503.db2.gz LCZREEIOUZNRRA-RXMQYKEDSA-N 0 0 199.181 0.851 10 0 ACAERN N#CNC1C[C@@H]2CC[C@H](C1)O2 1172218852 761092781 /nfs/dbraw/zinc/09/27/81/761092781.db2.gz FGRKKUSNAJCSQC-IEESLHIDSA-N 0 0 152.197 0.767 10 0 ACAERN COC(=O)CNC1C[C@@H]2CC[C@H](C1)O2 1172217579 761092813 /nfs/dbraw/zinc/09/28/13/761092813.db2.gz FIXCOBOOMHWBES-CBLAIPOGSA-N 0 0 199.250 0.459 10 0 ACAERN CC1(C)C[C@@H](n2cnc(CN)n2)CO1 1172275700 761094030 /nfs/dbraw/zinc/09/40/30/761094030.db2.gz ZYDVBFBHEZZBTC-SSDOTTSWSA-N 0 0 196.254 0.477 10 0 ACAERN CC1(C)C[C@@H](N2CC(O)C2)CO1 1172283744 761098552 /nfs/dbraw/zinc/09/85/52/761098552.db2.gz LUSBZPYNHXTVOB-SSDOTTSWSA-N 0 0 171.240 0.230 10 0 ACAERN CC1(C)C[C@H](n2cnc(CN)n2)CO1 1172275701 761098998 /nfs/dbraw/zinc/09/89/98/761098998.db2.gz ZYDVBFBHEZZBTC-ZETCQYMHSA-N 0 0 196.254 0.477 10 0 ACAERN COC1CN([C@@H]2COC(C)(C)C2)C1 1172279064 761104681 /nfs/dbraw/zinc/10/46/81/761104681.db2.gz DPWXXBBVDZQGCL-QMMMGPOBSA-N 0 0 185.267 0.885 10 0 ACAERN CC1(O)CN([C@H]2COC(C)(C)C2)C1 1172284650 761099955 /nfs/dbraw/zinc/09/99/55/761099955.db2.gz WQBCPZCSOOGOLU-MRVPVSSYSA-N 0 0 185.267 0.621 10 0 ACAERN CC1(C)C[C@@H](N2CC(=O)C2)CO1 1172286317 761100259 /nfs/dbraw/zinc/10/02/59/761100259.db2.gz HJEWQFVEMKSWEN-SSDOTTSWSA-N 0 0 169.224 0.439 10 0 ACAERN CC1(C)C[C@H](N2CC(=O)C2)CO1 1172286325 761100848 /nfs/dbraw/zinc/10/08/48/761100848.db2.gz HJEWQFVEMKSWEN-ZETCQYMHSA-N 0 0 169.224 0.439 10 0 ACAERN CN(C1COC1)[C@@H]1COC(C)(C)C1 1172287100 761100896 /nfs/dbraw/zinc/10/08/96/761100896.db2.gz QEWUNUFWWLMEPN-QMMMGPOBSA-N 0 0 185.267 0.885 10 0 ACAERN CN(C1COC1)[C@H]1COC(C)(C)C1 1172287099 761103277 /nfs/dbraw/zinc/10/32/77/761103277.db2.gz QEWUNUFWWLMEPN-MRVPVSSYSA-N 0 0 185.267 0.885 10 0 ACAERN CC1(C)C[C@H](N2CC(O)C2)CO1 1172283745 761106871 /nfs/dbraw/zinc/10/68/71/761106871.db2.gz LUSBZPYNHXTVOB-ZETCQYMHSA-N 0 0 171.240 0.230 10 0 ACAERN CC1(O)CN([C@@H]2COC(C)(C)C2)C1 1172284652 761106924 /nfs/dbraw/zinc/10/69/24/761106924.db2.gz WQBCPZCSOOGOLU-QMMMGPOBSA-N 0 0 185.267 0.621 10 0 ACAERN COC1CN([C@H]2COC(C)(C)C2)C1 1172279060 761109849 /nfs/dbraw/zinc/10/98/49/761109849.db2.gz DPWXXBBVDZQGCL-MRVPVSSYSA-N 0 0 185.267 0.885 10 0 ACAERN Cn1cc(-n2cc(N)cn2)cn1 1174327932 761331584 /nfs/dbraw/zinc/33/15/84/761331584.db2.gz GTHTVJZNYYIVLN-UHFFFAOYSA-N 0 0 163.184 0.188 10 0 ACAERN Cn1cc(Nc2c(N)cnn2C)cn1 1174329232 761333473 /nfs/dbraw/zinc/33/34/73/761333473.db2.gz KBIJOYHAXWMIJH-UHFFFAOYSA-N 0 0 192.226 0.479 10 0 ACAERN Cn1ncc(N)c1Nc1cncnc1 1174383816 761337607 /nfs/dbraw/zinc/33/76/07/761337607.db2.gz PLHPWIFAJVZMBC-UHFFFAOYSA-N 0 0 190.210 0.536 10 0 ACAERN CCOCCN1CCn2nccc2C1 1174863472 761394957 /nfs/dbraw/zinc/39/49/57/761394957.db2.gz OOFQUTODPSHUJV-UHFFFAOYSA-N 0 0 195.266 0.735 10 0 ACAERN O=C(Cc1cc[nH]n1)N1CC=CC1 1175693377 761412024 /nfs/dbraw/zinc/41/20/24/761412024.db2.gz HHEIEDYIGVRSDW-UHFFFAOYSA-N 0 0 177.207 0.351 10 0 ACAERN O=C(CCc1cn[nH]c1)N[C@@H]1C[C@H]1F 1175964858 761427701 /nfs/dbraw/zinc/42/77/01/761427701.db2.gz VYQSXHWGPAZJJI-HTQZYQBOSA-N 0 0 197.213 0.569 10 0 ACAERN CN(C)C(=O)CCc1cnoc1 1178400224 761458258 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/nfs/dbraw/zinc/49/91/14/761499114.db2.gz FINQVPRGXOELLJ-LURJTMIESA-N 0 0 183.211 0.428 10 0 ACAERN C[C@H](O)CC(=O)N1CCC(=O)C[C@@H]1C 1181349759 761499129 /nfs/dbraw/zinc/49/91/29/761499129.db2.gz ILRXMNYUDBLJOS-YUMQZZPRSA-N 0 0 199.250 0.337 10 0 ACAERN Cc1cc(CNC(=O)C[C@@H](C)O)no1 1181347376 761499170 /nfs/dbraw/zinc/49/91/70/761499170.db2.gz UTHWRDJZNNLXSK-ZCFIWIBFSA-N 0 0 198.222 0.370 10 0 ACAERN C[C@@H](O)CC(=O)NCC(C)(F)F 1181344833 761499239 /nfs/dbraw/zinc/49/92/39/761499239.db2.gz BLFSTWXYOGARNB-RXMQYKEDSA-N 0 0 181.182 0.529 10 0 ACAERN C[C@H](O)CC(=O)N(C)CC(F)(F)F 1181344111 761499368 /nfs/dbraw/zinc/49/93/68/761499368.db2.gz WIBRMHSNAZSBAT-YFKPBYRVSA-N 0 0 199.172 0.778 10 0 ACAERN CC1(C)C[C@@H]1C(=O)NC[C@@H](O)CF 1181303800 761499433 /nfs/dbraw/zinc/49/94/33/761499433.db2.gz WITSRKGNVIBXLY-NKWVEPMBSA-N 0 0 189.230 0.479 10 0 ACAERN C[C@@H](O)CC(=O)Nc1ccnnc1 1181343940 761499488 /nfs/dbraw/zinc/49/94/88/761499488.db2.gz UDWYBJUNCJISFV-ZCFIWIBFSA-N 0 0 181.195 0.186 10 0 ACAERN C[C@@H](O)CC(=O)Nc1cnoc1 1181344040 761499590 /nfs/dbraw/zinc/49/95/90/761499590.db2.gz UYSMMGQSNLDALM-RXMQYKEDSA-N 0 0 170.168 0.384 10 0 ACAERN CC(C)[C@H](C)NC(=O)C[C@H](C)O 1181346271 761499719 /nfs/dbraw/zinc/49/97/19/761499719.db2.gz JFLIUVAQIBXZBM-YUMQZZPRSA-N 0 0 173.256 0.918 10 0 ACAERN C[C@H](O)CC(=O)Nc1ccn(C)n1 1181346279 761499928 /nfs/dbraw/zinc/49/99/28/761499928.db2.gz JLVMUKXLVWJEIE-LURJTMIESA-N 0 0 183.211 0.130 10 0 ACAERN C[C@@H](O)CC(=O)Nc1cccnc1F 1181342608 761499950 /nfs/dbraw/zinc/49/99/50/761499950.db2.gz HINPYCJXEMZOQE-ZCFIWIBFSA-N 0 0 198.197 0.930 10 0 ACAERN CCn1cc(NC(=O)C[C@@H](C)O)cn1 1181343200 761500358 /nfs/dbraw/zinc/50/03/58/761500358.db2.gz LAEIUMPNGLYZBJ-SSDOTTSWSA-N 0 0 197.238 0.612 10 0 ACAERN CC1(C)C[C@@H]1C(=O)NCCON 1181300700 761500415 /nfs/dbraw/zinc/50/04/15/761500415.db2.gz XACARFSXGBJFSG-ZCFIWIBFSA-N 0 0 172.228 0.039 10 0 ACAERN C[C@@H](O)CC(=O)NCC(F)(F)F 1181347246 761500600 /nfs/dbraw/zinc/50/06/00/761500600.db2.gz RTIDVWQOTOKCPR-SCSAIBSYSA-N 0 0 185.145 0.436 10 0 ACAERN C[C@H](O)CC(=O)Nc1ccnnc1 1181343938 761500732 /nfs/dbraw/zinc/50/07/32/761500732.db2.gz UDWYBJUNCJISFV-LURJTMIESA-N 0 0 181.195 0.186 10 0 ACAERN C[C@H](O)CC(=O)N1CCCCO1 1181344488 761500722 /nfs/dbraw/zinc/50/07/22/761500722.db2.gz YMWSXZDUEMKWRB-ZETCQYMHSA-N 0 0 173.212 0.311 10 0 ACAERN CC(C)OCCNC(=O)C[C@H](C)O 1181346242 761500750 /nfs/dbraw/zinc/50/07/50/761500750.db2.gz ILRKDVXAGWIVPX-QMMMGPOBSA-N 0 0 189.255 0.299 10 0 ACAERN C[C@H](O)CC(=O)Nc1cnoc1 1181344041 761500776 /nfs/dbraw/zinc/50/07/76/761500776.db2.gz UYSMMGQSNLDALM-YFKPBYRVSA-N 0 0 170.168 0.384 10 0 ACAERN CC(C)[C@H](C)NC(=O)C[C@@H](C)O 1181346270 761500897 /nfs/dbraw/zinc/50/08/97/761500897.db2.gz JFLIUVAQIBXZBM-SFYZADRCSA-N 0 0 173.256 0.918 10 0 ACAERN Cc1ncc(NC(=O)C[C@@H](C)O)cn1 1181344518 761501154 /nfs/dbraw/zinc/50/11/54/761501154.db2.gz ZCZZWMOQMVLLJW-ZCFIWIBFSA-N 0 0 195.222 0.494 10 0 ACAERN C[C@@H](O)CC(=O)NCC(F)F 1181345608 761501375 /nfs/dbraw/zinc/50/13/75/761501375.db2.gz FPFWXRCCDICCKH-SCSAIBSYSA-N 0 0 167.155 0.139 10 0 ACAERN CC(C)[C@@H](C)NC(=O)C[C@H](C)O 1181346269 761501410 /nfs/dbraw/zinc/50/14/10/761501410.db2.gz JFLIUVAQIBXZBM-JGVFFNPUSA-N 0 0 173.256 0.918 10 0 ACAERN CC1(C)C[C@@H]1C(=O)NC[C@H](O)CF 1181303801 761501461 /nfs/dbraw/zinc/50/14/61/761501461.db2.gz WITSRKGNVIBXLY-RNFRBKRXSA-N 0 0 189.230 0.479 10 0 ACAERN C[C@@H](O)CC(=O)N(C)CC(F)(F)F 1181344110 761501485 /nfs/dbraw/zinc/50/14/85/761501485.db2.gz WIBRMHSNAZSBAT-RXMQYKEDSA-N 0 0 199.172 0.778 10 0 ACAERN CCn1cc(NC(=O)C[C@H](C)O)cn1 1181343204 761501539 /nfs/dbraw/zinc/50/15/39/761501539.db2.gz LAEIUMPNGLYZBJ-ZETCQYMHSA-N 0 0 197.238 0.612 10 0 ACAERN CC(C)N(C)C(=O)C[C@H](C)O 1181341530 761501559 /nfs/dbraw/zinc/50/15/59/761501559.db2.gz ADCRKTHGISCTGP-ZETCQYMHSA-N 0 0 159.229 0.624 10 0 ACAERN C[C@@H](O)CC(=O)Nc1ccn(C)n1 1181346280 761501580 /nfs/dbraw/zinc/50/15/80/761501580.db2.gz JLVMUKXLVWJEIE-ZCFIWIBFSA-N 0 0 183.211 0.130 10 0 ACAERN C[C@H](O)CC(=O)NCC(F)(F)F 1181347245 761501679 /nfs/dbraw/zinc/50/16/79/761501679.db2.gz RTIDVWQOTOKCPR-BYPYZUCNSA-N 0 0 185.145 0.436 10 0 ACAERN CCN(C)C(=O)C[C@H](C)O 1181343860 761501721 /nfs/dbraw/zinc/50/17/21/761501721.db2.gz SAAPOSIRNAYGEN-LURJTMIESA-N 0 0 145.202 0.236 10 0 ACAERN C[C@H](O)CC(=O)Nc1nccn1C 1181347434 761501737 /nfs/dbraw/zinc/50/17/37/761501737.db2.gz WSFGJWIGNXPQFR-LURJTMIESA-N 0 0 183.211 0.130 10 0 ACAERN C[C@@H](O)CC(=O)N1CCCCO1 1181344481 761501807 /nfs/dbraw/zinc/50/18/07/761501807.db2.gz YMWSXZDUEMKWRB-SSDOTTSWSA-N 0 0 173.212 0.311 10 0 ACAERN C[C@H]1CC(=O)CCN1C(=O)C[C@@H](C)O 1181349758 761501870 /nfs/dbraw/zinc/50/18/70/761501870.db2.gz ILRXMNYUDBLJOS-JGVFFNPUSA-N 0 0 199.250 0.337 10 0 ACAERN CC(C)N(C)C(=O)C[C@@H](C)O 1181341529 761501931 /nfs/dbraw/zinc/50/19/31/761501931.db2.gz ADCRKTHGISCTGP-SSDOTTSWSA-N 0 0 159.229 0.624 10 0 ACAERN C[C@H](O)CC(=O)Nc1cccnn1 1181343019 761501950 /nfs/dbraw/zinc/50/19/50/761501950.db2.gz JQEBZAJRBVLGHK-LURJTMIESA-N 0 0 181.195 0.186 10 0 ACAERN C[C@@H](O)CC(=O)Nc1cccnn1 1181343021 761502020 /nfs/dbraw/zinc/50/20/20/761502020.db2.gz JQEBZAJRBVLGHK-ZCFIWIBFSA-N 0 0 181.195 0.186 10 0 ACAERN C[C@H](O)CC(=O)N1CCC2(COC2)C1 1181351072 761502236 /nfs/dbraw/zinc/50/22/36/761502236.db2.gz PIHRRPUKCHYMPG-QMMMGPOBSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@@H](O)CC(=O)N[C@H]1CC12CCC2 1181358274 761502355 /nfs/dbraw/zinc/50/23/55/761502355.db2.gz UFLWMEHAAOEUTK-SFYZADRCSA-N 0 0 183.251 0.816 10 0 ACAERN C[C@H](O)CC(=O)N1C[C@H]2C[C@H]2C1 1181351175 761502398 /nfs/dbraw/zinc/50/23/98/761502398.db2.gz QIBVPOZUDUAYEP-BIIVOSGPSA-N 0 0 169.224 0.236 10 0 ACAERN C[C@H](O)CC(=O)N[C@@H]1CC=CCC1 1181355296 761502655 /nfs/dbraw/zinc/50/26/55/761502655.db2.gz DWYDTAGXCAIBKE-DTWKUNHWSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@H](O)CC(=O)N[C@@H](C)C1CC1 1181352806 761502726 /nfs/dbraw/zinc/50/27/26/761502726.db2.gz IAXMYXYQJDAACQ-BQBZGAKWSA-N 0 0 171.240 0.672 10 0 ACAERN C[C@H](O)CC(=O)NC[C@H]1C[C@H](F)C1 1181356095 761502907 /nfs/dbraw/zinc/50/29/07/761502907.db2.gz IYWWJAYFVTZFNT-FXQIFTODSA-N 0 0 189.230 0.622 10 0 ACAERN C[C@@H](O)CC(=O)N1CCCC(=O)CC1 1181352815 761502942 /nfs/dbraw/zinc/50/29/42/761502942.db2.gz ZICJYWAGJHYBGM-MRVPVSSYSA-N 0 0 199.250 0.339 10 0 ACAERN C[C@@H](O)CC(=O)N(C)Cc1ccon1 1181351059 761502971 /nfs/dbraw/zinc/50/29/71/761502971.db2.gz RZOMEZAQUOXLAY-SSDOTTSWSA-N 0 0 198.222 0.404 10 0 ACAERN C[C@H](O)CC(=O)NCCn1cccc1 1181356699 761502992 /nfs/dbraw/zinc/50/29/92/761502992.db2.gz MKEFCSNWYWTSQS-VIFPVBQESA-N 0 0 196.250 0.375 10 0 ACAERN C[C@@H](O)CC(=O)NCc1cccn1C 1181355528 761503026 /nfs/dbraw/zinc/50/30/26/761503026.db2.gz YVPHWIZVZOHWHW-MRVPVSSYSA-N 0 0 196.250 0.412 10 0 ACAERN CCCOCCNC(=O)C[C@H](C)O 1181353844 761503051 /nfs/dbraw/zinc/50/30/51/761503051.db2.gz AXAGJYCQPMRBKA-QMMMGPOBSA-N 0 0 189.255 0.300 10 0 ACAERN C[C@H]1CCN1C(=O)C[C@@H](C)O 1181352812 761503064 /nfs/dbraw/zinc/50/30/64/761503064.db2.gz ZEIDCBAKHCQZRM-NKWVEPMBSA-N 0 0 157.213 0.378 10 0 ACAERN C[C@@H](O)CC(=O)N1CC2(CCCO2)C1 1181350774 761503158 /nfs/dbraw/zinc/50/31/58/761503158.db2.gz OHFXSDQNJNMRIT-MRVPVSSYSA-N 0 0 199.250 0.149 10 0 ACAERN Cc1nocc1CNC(=O)C[C@@H](C)O 1181355139 761503305 /nfs/dbraw/zinc/50/33/05/761503305.db2.gz XDUCTRJVIFEBMD-ZCFIWIBFSA-N 0 0 198.222 0.370 10 0 ACAERN C[C@@H](O)CC(=O)N1C[C@H]2C[C@H]2C1 1181351178 761503330 /nfs/dbraw/zinc/50/33/30/761503330.db2.gz QIBVPOZUDUAYEP-PRJMDXOYSA-N 0 0 169.224 0.236 10 0 ACAERN C[C@H](O)CC(=O)N[C@@H]1CC12CCC2 1181358273 761503370 /nfs/dbraw/zinc/50/33/70/761503370.db2.gz UFLWMEHAAOEUTK-JGVFFNPUSA-N 0 0 183.251 0.816 10 0 ACAERN CC[C@H](COC)NC(=O)C[C@@H](C)O 1181358963 761503383 /nfs/dbraw/zinc/50/33/83/761503383.db2.gz YDMNPEOYOSACSC-HTQZYQBOSA-N 0 0 189.255 0.299 10 0 ACAERN CC(=O)[C@H]1CCN(C(=O)C[C@H](C)O)C1 1181350937 761503397 /nfs/dbraw/zinc/50/33/97/761503397.db2.gz ATBXRQJRFURIDZ-CBAPKCEASA-N 0 0 199.250 0.195 10 0 ACAERN CC(=O)[C@@H]1CCN(C(=O)C[C@@H](C)O)C1 1181350940 761503412 /nfs/dbraw/zinc/50/34/12/761503412.db2.gz ATBXRQJRFURIDZ-VXNVDRBHSA-N 0 0 199.250 0.195 10 0 ACAERN C[C@@H](O)CC(=O)NCc1cc[nH]c1 1181357494 761503584 /nfs/dbraw/zinc/50/35/84/761503584.db2.gz PSJDDNFSRRUCFW-SSDOTTSWSA-N 0 0 182.223 0.402 10 0 ACAERN C[C@@H](O)CC(=O)N1CCC2(COC2)C1 1181351071 761503565 /nfs/dbraw/zinc/50/35/65/761503565.db2.gz PIHRRPUKCHYMPG-MRVPVSSYSA-N 0 0 199.250 0.006 10 0 ACAERN C[C@@H](O)CC(=O)N[C@H]1CC=CCC1 1181355295 761503672 /nfs/dbraw/zinc/50/36/72/761503672.db2.gz DWYDTAGXCAIBKE-BDAKNGLRSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@H](O)CC(=O)N1CCCC(=O)CC1 1181352817 761506508 /nfs/dbraw/zinc/50/65/08/761506508.db2.gz ZICJYWAGJHYBGM-QMMMGPOBSA-N 0 0 199.250 0.339 10 0 ACAERN C[C@H](O)CC(=O)N(C)Cc1ccon1 1181351062 761503907 /nfs/dbraw/zinc/50/39/07/761503907.db2.gz RZOMEZAQUOXLAY-ZETCQYMHSA-N 0 0 198.222 0.404 10 0 ACAERN CCCOCCNC(=O)C[C@@H](C)O 1181353840 761503999 /nfs/dbraw/zinc/50/39/99/761503999.db2.gz AXAGJYCQPMRBKA-MRVPVSSYSA-N 0 0 189.255 0.300 10 0 ACAERN C[C@H](O)CC(=O)N1C2CCC1CC2 1181354147 761504127 /nfs/dbraw/zinc/50/41/27/761504127.db2.gz VVNKJVAAUFRESC-UEJVZZJDSA-N 0 0 183.251 0.911 10 0 ACAERN C[C@H](O)CC(=O)N1CC[C@@H]1C 1181352811 761504194 /nfs/dbraw/zinc/50/41/94/761504194.db2.gz ZEIDCBAKHCQZRM-BQBZGAKWSA-N 0 0 157.213 0.378 10 0 ACAERN C[C@H](O)CC(=O)N1CC2(CCCO2)C1 1181350777 761504251 /nfs/dbraw/zinc/50/42/51/761504251.db2.gz OHFXSDQNJNMRIT-QMMMGPOBSA-N 0 0 199.250 0.149 10 0 ACAERN C[C@H](O)CC(=O)N(C)C1(C)COC1 1181351896 761504259 /nfs/dbraw/zinc/50/42/59/761504259.db2.gz WICUWGLFMJUKBU-ZETCQYMHSA-N 0 0 187.239 0.005 10 0 ACAERN C[C@@H](O)CC(=O)N[C@@H]1CC=CCC1 1181355298 761504331 /nfs/dbraw/zinc/50/43/31/761504331.db2.gz DWYDTAGXCAIBKE-RKDXNWHRSA-N 0 0 183.251 0.982 10 0 ACAERN C[C@H](NC(=O)C[C@@H](C)O)C1CC1 1181352808 761504347 /nfs/dbraw/zinc/50/43/47/761504347.db2.gz IAXMYXYQJDAACQ-RQJHMYQMSA-N 0 0 171.240 0.672 10 0 ACAERN C[C@H](O)CC(=O)N[C@@H]1C[C@@H]1C1CC1 1181356480 761504396 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/nfs/dbraw/zinc/64/05/23/761640523.db2.gz DXDPTCDENMJWJX-UHFFFAOYSA-N 0 0 167.168 0.963 10 0 ACAERN COC(=O)NCc1ncco1 1193875011 761640638 /nfs/dbraw/zinc/64/06/38/761640638.db2.gz XEDICIVPCCITSJ-UHFFFAOYSA-N 0 0 156.141 0.531 10 0 ACAERN CC(C)COC(=O)NC[C@H](O)CF 1193873296 761641057 /nfs/dbraw/zinc/64/10/57/761641057.db2.gz ZWSSPSWRBTWOQV-SSDOTTSWSA-N 0 0 193.218 0.699 10 0 ACAERN COC(=O)NC1CC(F)C1 1193874961 761641743 /nfs/dbraw/zinc/64/17/43/761641743.db2.gz KOIHLXMAINSTHE-UHFFFAOYSA-N 0 0 147.149 0.843 10 0 ACAERN COC(=O)N1CC(C)(CO)C1 1193883670 761641845 /nfs/dbraw/zinc/64/18/45/761641845.db2.gz NGRJMQBLHVZWEH-UHFFFAOYSA-N 0 0 159.185 0.067 10 0 ACAERN COC(=O)Nc1c(C)ncn1C 1193882186 761641852 /nfs/dbraw/zinc/64/18/52/761641852.db2.gz CNHQGGDYTUGOEB-UHFFFAOYSA-N 0 0 169.184 0.907 10 0 ACAERN COC(=O)N1CC[C@@]12CCOC2 1193902715 761643240 /nfs/dbraw/zinc/64/32/40/761643240.db2.gz KENRJZKGTNBUHP-QMMMGPOBSA-N 0 0 171.196 0.618 10 0 ACAERN COC(=O)N1CC2(CSC2)C1 1193902883 761644259 /nfs/dbraw/zinc/64/42/59/761644259.db2.gz NOJSZMURFIDVEL-UHFFFAOYSA-N 0 0 173.237 0.802 10 0 ACAERN COC(=O)N1CC[C@@H](C)[C@@](C)(O)C1 1193883973 761644553 /nfs/dbraw/zinc/64/45/53/761644553.db2.gz WPSRNSTZDCGBOS-APPZFPTMSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)CNC(=O)c1ccc(C)[nH]1 1193910858 761645251 /nfs/dbraw/zinc/64/52/51/761645251.db2.gz IKYHRMSGZUYXFW-UHFFFAOYSA-N 0 0 196.206 0.226 10 0 ACAERN COC(=O)N(C1CC1)C1COC1 1193894702 761645299 /nfs/dbraw/zinc/64/52/99/761645299.db2.gz VDNSQBDYACJYGK-UHFFFAOYSA-N 0 0 171.196 0.616 10 0 ACAERN COC(=O)N1CC[C@@H](C)[C@](C)(O)C1 1193886858 761646022 /nfs/dbraw/zinc/64/60/22/761646022.db2.gz WPSRNSTZDCGBOS-VXNVDRBHSA-N 0 0 187.239 0.846 10 0 ACAERN COC(=O)N1CCC12COC2 1193894994 761646080 /nfs/dbraw/zinc/64/60/80/761646080.db2.gz PYGWKJVSGKRUIA-UHFFFAOYSA-N 0 0 157.169 0.228 10 0 ACAERN COC(=O)N1C[C@H](F)[C@H](OC)C1 1193886260 761646170 /nfs/dbraw/zinc/64/61/70/761646170.db2.gz BRUAROOCUNRTCG-NTSWFWBYSA-N 0 0 177.175 0.422 10 0 ACAERN CCN(C(=O)OC)C1CN(C)C1 1193902930 761646703 /nfs/dbraw/zinc/64/67/03/761646703.db2.gz PZJDTLRRIZUCCT-UHFFFAOYSA-N 0 0 172.228 0.389 10 0 ACAERN COC(=O)N(C)C1(C)COC1 1193894589 761646952 /nfs/dbraw/zinc/64/69/52/761646952.db2.gz PFXLGBMYXFCQEA-UHFFFAOYSA-N 0 0 159.185 0.474 10 0 ACAERN Cc1ccc(C(=O)NCCO)[nH]1 1193900410 761647472 /nfs/dbraw/zinc/64/74/72/761647472.db2.gz IXCDQCZJWITTFU-UHFFFAOYSA-N 0 0 168.196 0.045 10 0 ACAERN COC(=O)N1CC[C@]12CCOC2 1193902714 761647482 /nfs/dbraw/zinc/64/74/82/761647482.db2.gz KENRJZKGTNBUHP-MRVPVSSYSA-N 0 0 171.196 0.618 10 0 ACAERN COC(=O)N(C)Cc1cc(C)nn1C 1193894885 761647558 /nfs/dbraw/zinc/64/75/58/761647558.db2.gz IBAFGALCPNRVEI-UHFFFAOYSA-N 0 0 197.238 0.927 10 0 ACAERN COC(=O)N(C)Cc1cncnc1 1193902266 761647614 /nfs/dbraw/zinc/64/76/14/761647614.db2.gz VETFZRSXOQPGFE-UHFFFAOYSA-N 0 0 181.195 0.675 10 0 ACAERN COC(=O)N1C[C@@H]2CCO[C@@H]2C1 1193894704 761647728 /nfs/dbraw/zinc/64/77/28/761647728.db2.gz VFICRDKBSRLZKQ-NKWVEPMBSA-N 0 0 171.196 0.474 10 0 ACAERN COC(=O)N(C)Cc1ccno1 1193902563 761648194 /nfs/dbraw/zinc/64/81/94/761648194.db2.gz FPGPQBUWSFXEHP-UHFFFAOYSA-N 0 0 170.168 0.873 10 0 ACAERN COC(=O)N1CC2(CN(C)C2)C1 1193901865 761648214 /nfs/dbraw/zinc/64/82/14/761648214.db2.gz JTQIJKWAHJVFLL-UHFFFAOYSA-N 0 0 170.212 0.000 10 0 ACAERN COC(=O)N(C)CCC(=O)N(C)C 1193894564 761648311 /nfs/dbraw/zinc/64/83/11/761648311.db2.gz MQCBZQXYBDDVSX-UHFFFAOYSA-N 0 0 188.227 0.163 10 0 ACAERN COC(=O)N1CCc2nccn2CC1 1193895130 761648432 /nfs/dbraw/zinc/64/84/32/761648432.db2.gz AZIYMIVHGWRLEI-UHFFFAOYSA-N 0 0 195.222 0.508 10 0 ACAERN CCN(C(=O)OC)C1COC1 1193894426 761648470 /nfs/dbraw/zinc/64/84/70/761648470.db2.gz CACWXHNXGDCCCN-UHFFFAOYSA-N 0 0 159.185 0.474 10 0 ACAERN COC(=O)N1C[C@@H]2C[C@H](C1)O2 1193894658 761648580 /nfs/dbraw/zinc/64/85/80/761648580.db2.gz SVEXDVHFQCVBHT-OLQVQODUSA-N 0 0 157.169 0.226 10 0 ACAERN COC(=O)N1C[C@@H]2[C@@H](CF)[C@@H]2C1 1193895477 761648594 /nfs/dbraw/zinc/64/85/94/761648594.db2.gz QPGUMEZJPQFJSY-POBXSPIYSA-N 0 0 173.187 0.900 10 0 ACAERN COC(=O)N1CC[C@@H]2CCO[C@H]2C1 1193886656 761648905 /nfs/dbraw/zinc/64/89/05/761648905.db2.gz NIMAQZPPPVORBH-SFYZADRCSA-N 0 0 185.223 0.864 10 0 ACAERN COC(=O)N[C@@H]1CCOC[C@H]1F 1193927891 761649717 /nfs/dbraw/zinc/64/97/17/761649717.db2.gz DIKDNKQBVQAPGA-PHDIDXHHSA-N 0 0 177.175 0.469 10 0 ACAERN COC(=O)N[C@H]1COC[C@@H]1F 1193942902 761649840 /nfs/dbraw/zinc/64/98/40/761649840.db2.gz XUTLGJHXWZGAGO-WHFBIAKZSA-N 0 0 163.148 0.079 10 0 ACAERN COC(=O)N[C@H]1C[C@]12CCCOC2 1193942272 761650056 /nfs/dbraw/zinc/65/00/56/761650056.db2.gz FLTPQKXCNVBSIG-CBAPKCEASA-N 0 0 185.223 0.912 10 0 ACAERN COC(=O)NCc1cncnc1C 1193942988 761650161 /nfs/dbraw/zinc/65/01/61/761650161.db2.gz MSUVSVINYJVEQV-UHFFFAOYSA-N 0 0 181.195 0.641 10 0 ACAERN COC(=O)N[C@@H]1CC1(F)F 1193918551 761650198 /nfs/dbraw/zinc/65/01/98/761650198.db2.gz OBKFFWUHDHLFPN-GSVOUGTGSA-N 0 0 151.112 0.750 10 0 ACAERN COC(=O)N[C@H]1C[C@@](C)(O)C1 1193926186 761650258 /nfs/dbraw/zinc/65/02/58/761650258.db2.gz DOZGIHIBZKCESL-IAQIWYKVSA-N 0 0 159.185 0.256 10 0 ACAERN COC(=O)NC[C@H]1CCO1 1193926296 761650740 /nfs/dbraw/zinc/65/07/40/761650740.db2.gz NKICBRPUVMGWLI-RXMQYKEDSA-N 0 0 145.158 0.131 10 0 ACAERN COC(=O)N[C@@H](CO)C(F)(F)F 1193929204 761650781 /nfs/dbraw/zinc/65/07/81/761650781.db2.gz GODONVFYTYILKH-VKHMYHEASA-N 0 0 187.117 0.266 10 0 ACAERN COC(=O)NC[C@@H]1CC(C)(C)O1 1193927896 761650830 /nfs/dbraw/zinc/65/08/30/761650830.db2.gz DQTXZLHSWUXIQC-LURJTMIESA-N 0 0 173.212 0.910 10 0 ACAERN COC(=O)NCCc1nncs1 1193935694 761650906 /nfs/dbraw/zinc/65/09/06/761650906.db2.gz SMNUIAAHKSSVFT-UHFFFAOYSA-N 0 0 187.224 0.437 10 0 ACAERN COC(=O)N[C@H]1CCOC[C@H]1F 1193927892 761650916 /nfs/dbraw/zinc/65/09/16/761650916.db2.gz DIKDNKQBVQAPGA-RITPCOANSA-N 0 0 177.175 0.469 10 0 ACAERN COC(=O)N[C@@H]1COC[C@@H]1F 1193942901 761650991 /nfs/dbraw/zinc/65/09/91/761650991.db2.gz XUTLGJHXWZGAGO-CRCLSJGQSA-N 0 0 163.148 0.079 10 0 ACAERN COC(=O)N[C@H]1CC1(F)F 1193918552 761651518 /nfs/dbraw/zinc/65/15/18/761651518.db2.gz OBKFFWUHDHLFPN-VKHMYHEASA-N 0 0 151.112 0.750 10 0 ACAERN COC(=O)N[C@H]1C[C@@H](F)C1 1193926271 761651704 /nfs/dbraw/zinc/65/17/04/761651704.db2.gz KOIHLXMAINSTHE-SYDPRGILSA-N 0 0 147.149 0.843 10 0 ACAERN COC(=O)N[C@H](CO)C(F)(F)F 1193929197 761651774 /nfs/dbraw/zinc/65/17/74/761651774.db2.gz GODONVFYTYILKH-GSVOUGTGSA-N 0 0 187.117 0.266 10 0 ACAERN COC(=O)NC[C@@H]1CCO1 1193926297 761651882 /nfs/dbraw/zinc/65/18/82/761651882.db2.gz NKICBRPUVMGWLI-YFKPBYRVSA-N 0 0 145.158 0.131 10 0 ACAERN COC(=O)N[C@@H]1C[C@H]1F 1193927946 761651888 /nfs/dbraw/zinc/65/18/88/761651888.db2.gz HXQLPVPJWSACMS-QWWZWVQMSA-N 0 0 133.122 0.453 10 0 ACAERN COC(=O)NC1(C(F)(F)F)COC1 1193941910 761651916 /nfs/dbraw/zinc/65/19/16/761651916.db2.gz AZXHMGSZXFMZAT-UHFFFAOYSA-N 0 0 199.128 0.674 10 0 ACAERN COC(=O)NC[C@H]1CC(C)(C)O1 1193927897 761651952 /nfs/dbraw/zinc/65/19/52/761651952.db2.gz DQTXZLHSWUXIQC-ZCFIWIBFSA-N 0 0 173.212 0.910 10 0 ACAERN COC(=O)N[C@@H]1C[C@@]12CCCOC2 1193942274 761652074 /nfs/dbraw/zinc/65/20/74/761652074.db2.gz FLTPQKXCNVBSIG-VXNVDRBHSA-N 0 0 185.223 0.912 10 0 ACAERN COC(=O)N[C@H]1C[C@@]12CCCOC2 1193942273 761652586 /nfs/dbraw/zinc/65/25/86/761652586.db2.gz FLTPQKXCNVBSIG-IONNQARKSA-N 0 0 185.223 0.912 10 0 ACAERN COC(=O)N[C@@H]1CCOC[C@@H]1F 1193927890 761652751 /nfs/dbraw/zinc/65/27/51/761652751.db2.gz DIKDNKQBVQAPGA-NTSWFWBYSA-N 0 0 177.175 0.469 10 0 ACAERN COC(=O)N[C@H]1C[C@H](CO)C1 1193926209 761652876 /nfs/dbraw/zinc/65/28/76/761652876.db2.gz GBARRKRHYBAEOM-IZLXSQMJSA-N 0 0 159.185 0.113 10 0 ACAERN COC(=O)NCc1cccc(OC)n1 1193934063 761653057 /nfs/dbraw/zinc/65/30/57/761653057.db2.gz GAEDJRWMRXLABS-UHFFFAOYSA-N 0 0 196.206 0.946 10 0 ACAERN COC(=O)NCc1ccc(OC)nn1 1193928029 761653081 /nfs/dbraw/zinc/65/30/81/761653081.db2.gz PMIBXNXOXAPDAC-UHFFFAOYSA-N 0 0 197.194 0.341 10 0 ACAERN COC(=O)N[C@@H]1C[C@]12CCCOC2 1193942270 761653784 /nfs/dbraw/zinc/65/37/84/761653784.db2.gz FLTPQKXCNVBSIG-APPZFPTMSA-N 0 0 185.223 0.912 10 0 ACAERN COC(=O)N[C@H]1CCOC[C@@H]1F 1193927893 761653928 /nfs/dbraw/zinc/65/39/28/761653928.db2.gz DIKDNKQBVQAPGA-WDSKDSINSA-N 0 0 177.175 0.469 10 0 ACAERN COC(=O)NC1CC2(COC2)C1 1193926174 761653990 /nfs/dbraw/zinc/65/39/90/761653990.db2.gz BYVNHIGFGJYSJQ-UHFFFAOYSA-N 0 0 171.196 0.521 10 0 ACAERN CCCOC(=O)NC[C@H](O)CF 1194149701 761656001 /nfs/dbraw/zinc/65/60/01/761656001.db2.gz DTFIPSXUNXLUNQ-ZCFIWIBFSA-N 0 0 179.191 0.453 10 0 ACAERN CCCOC(=O)N1C[C@H](F)[C@H](O)C1 1194093904 761656418 /nfs/dbraw/zinc/65/64/18/761656418.db2.gz JRQKDZAYNVZIBE-NKWVEPMBSA-N 0 0 191.202 0.548 10 0 ACAERN CCCOC(=O)N1CC2(CC(O)C2)C1 1194085411 761657030 /nfs/dbraw/zinc/65/70/30/761657030.db2.gz VRTINKBPMGKAGD-UHFFFAOYSA-N 0 0 199.250 0.990 10 0 ACAERN Cc1nc(C(=O)N(C)C)c(=O)[nH]c1C 1193953915 761658262 /nfs/dbraw/zinc/65/82/62/761658262.db2.gz BUDWXZKQSBIYHN-UHFFFAOYSA-N 0 0 195.222 0.089 10 0 ACAERN CCCOC(=O)NC[C@@H](O)CF 1194149697 761658347 /nfs/dbraw/zinc/65/83/47/761658347.db2.gz DTFIPSXUNXLUNQ-LURJTMIESA-N 0 0 179.191 0.453 10 0 ACAERN CCCOC(=O)NCC1OCCO1 1194139494 761659282 /nfs/dbraw/zinc/65/92/82/761659282.db2.gz OFJNDEZUQQGFGI-UHFFFAOYSA-N 0 0 189.211 0.496 10 0 ACAERN CC(C)(C)COC(=O)NCC(N)=O 1194350220 761667622 /nfs/dbraw/zinc/66/76/22/761667622.db2.gz FEQZVRIHFSNVFY-UHFFFAOYSA-N 0 0 188.227 0.244 10 0 ACAERN CCN(C#N)CC[N@@H+]1CC[C@H](O)[C@@H]1C 1194384300 761673217 /nfs/dbraw/zinc/67/32/17/761673217.db2.gz KLACDZHPNMAHJN-UWVGGRQHSA-N 0 0 197.282 0.244 10 0 ACAERN CC(C)(C)COC(=O)N1CC(O)C1 1194354143 761673436 /nfs/dbraw/zinc/67/34/36/761673436.db2.gz UORYPTSQTSPLCI-UHFFFAOYSA-N 0 0 187.239 0.846 10 0 ACAERN CC(C)(C)COC(=O)NCCO 1194351392 761674052 /nfs/dbraw/zinc/67/40/52/761674052.db2.gz ZIIAIEBYEAOSOA-UHFFFAOYSA-N 0 0 175.228 0.751 10 0 ACAERN O=C(NC1CC1)OCCF 1194929474 761679523 /nfs/dbraw/zinc/67/95/23/761679523.db2.gz JVZNGJQEOORFCB-UHFFFAOYSA-N 0 0 147.149 0.845 10 0 ACAERN Cc1c[nH]nc1CN1NC(=O)C[C@H]1C 1194963301 761681076 /nfs/dbraw/zinc/68/10/76/761681076.db2.gz JHFDSBYMBUVIMB-SSDOTTSWSA-N 0 0 194.238 0.344 10 0 ACAERN CC[C@@H](C)OC(=O)N1CC(C)(O)C1 1195076854 761682203 /nfs/dbraw/zinc/68/22/03/761682203.db2.gz OYTUDIVQCLAYAS-SSDOTTSWSA-N 0 0 187.239 0.988 10 0 ACAERN CCCN1NC(=O)C[C@H]1C 1194963896 761683163 /nfs/dbraw/zinc/68/31/63/761683163.db2.gz MHRMBGAYVIFQPC-ZCFIWIBFSA-N 0 0 142.202 0.522 10 0 ACAERN C[C@@H]1CC(=O)NN1Cc1cnsn1 1194962982 761683448 /nfs/dbraw/zinc/68/34/48/761683448.db2.gz HXMBGLIPCXJJCA-RXMQYKEDSA-N 0 0 198.251 0.164 10 0 ACAERN C[C@@H](O)[C@@H]1CN(CCCF)CCO1 1195066288 761683591 /nfs/dbraw/zinc/68/35/91/761683591.db2.gz XLHZZNNBWMVQNY-BDAKNGLRSA-N 0 0 191.246 0.428 10 0 ACAERN C[C@@H](O)[C@H]1CN(CCCF)CCO1 1195066291 761683840 /nfs/dbraw/zinc/68/38/40/761683840.db2.gz XLHZZNNBWMVQNY-RKDXNWHRSA-N 0 0 191.246 0.428 10 0 ACAERN C[C@@H](CO)CNC(=O)OCCF 1194980226 761684103 /nfs/dbraw/zinc/68/41/03/761684103.db2.gz KJBRXHQZNCQIAH-ZCFIWIBFSA-N 0 0 179.191 0.311 10 0 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/nfs/dbraw/zinc/89/66/26/763896626.db2.gz HTRQSPRWVKSTHD-UHFFFAOYSA-N 0 0 172.224 0.564 10 0 ACAERN OC1CC(OCCF)C1 1217851404 763897912 /nfs/dbraw/zinc/89/79/12/763897912.db2.gz ZEZXUXSUEIMSKS-UHFFFAOYSA-N 0 0 134.150 0.496 10 0 ACAERN OC1CC(OCCn2ccnc2)C1 1217849173 763898042 /nfs/dbraw/zinc/89/80/42/763898042.db2.gz HTGKLAIOIYAKAL-UHFFFAOYSA-N 0 0 182.223 0.423 10 0 ACAERN OCCOC1CC2(COC2)C1 1217852820 763898171 /nfs/dbraw/zinc/89/81/71/763898171.db2.gz IXSYAJWWAYXHPZ-UHFFFAOYSA-N 0 0 158.197 0.174 10 0 ACAERN COCCCCOC1CC(O)C1 1217851881 763898592 /nfs/dbraw/zinc/89/85/92/763898592.db2.gz QFKVZKORJBOZRR-UHFFFAOYSA-N 0 0 174.240 0.953 10 0 ACAERN OCCO[C@H]1C=CCC1 1217886317 763909376 /nfs/dbraw/zinc/90/93/76/763909376.db2.gz CMLQVYKXNPDXTI-ZETCQYMHSA-N 0 0 128.171 0.714 10 0 ACAERN OCCO[C@@H]1C=CCC1 1217886315 763911028 /nfs/dbraw/zinc/91/10/28/763911028.db2.gz CMLQVYKXNPDXTI-SSDOTTSWSA-N 0 0 128.171 0.714 10 0 ACAERN C[C@H]1C[C@H](OCCCO)CCO1 1217906098 763919146 /nfs/dbraw/zinc/91/91/46/763919146.db2.gz DHXAAMYFLPFWLA-DTWKUNHWSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@@H]1C[C@@H](OCCCO)CCO1 1217906097 763919677 /nfs/dbraw/zinc/91/96/77/763919677.db2.gz DHXAAMYFLPFWLA-BDAKNGLRSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@H]1C[C@@H](OCCCO)CCO1 1217906099 763920153 /nfs/dbraw/zinc/92/01/53/763920153.db2.gz DHXAAMYFLPFWLA-IUCAKERBSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@@H]1C[C@H](OCCCO)CCO1 1217906100 763920163 /nfs/dbraw/zinc/92/01/63/763920163.db2.gz DHXAAMYFLPFWLA-RKDXNWHRSA-N 0 0 174.240 0.953 10 0 ACAERN C[C@H]1C[C@H](OCCO)CCO1 1217912663 763921932 /nfs/dbraw/zinc/92/19/32/763921932.db2.gz YTFYJIADKWYVGI-JGVFFNPUSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@@H]1C[C@H](OCCO)CCO1 1217912648 763922001 /nfs/dbraw/zinc/92/20/01/763922001.db2.gz YTFYJIADKWYVGI-HTQZYQBOSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@H]1C[C@@H](OCCO)CCO1 1217912688 763922875 /nfs/dbraw/zinc/92/28/75/763922875.db2.gz YTFYJIADKWYVGI-YUMQZZPRSA-N 0 0 160.213 0.563 10 0 ACAERN C[C@@H]1C[C@@H](OCCO)CCO1 1217912676 763924352 /nfs/dbraw/zinc/92/43/52/763924352.db2.gz YTFYJIADKWYVGI-SFYZADRCSA-N 0 0 160.213 0.563 10 0 ACAERN OCCCO[C@@H]1CCOC[C@H]1F 1217935484 763937523 /nfs/dbraw/zinc/93/75/23/763937523.db2.gz CVFNTZMCLUYVPI-HTQZYQBOSA-N 0 0 178.203 0.512 10 0 ACAERN OCCO[C@@H]1CCOC[C@H]1F 1217936783 763938258 /nfs/dbraw/zinc/93/82/58/763938258.db2.gz QGIOTYZMGHJNQX-RNFRBKRXSA-N 0 0 164.176 0.122 10 0 ACAERN OCCCO[C@H]1CCOC[C@H]1F 1217935487 763938807 /nfs/dbraw/zinc/93/88/07/763938807.db2.gz CVFNTZMCLUYVPI-SFYZADRCSA-N 0 0 178.203 0.512 10 0 ACAERN OCCO[C@H]1CCOC[C@H]1F 1217936784 763939485 /nfs/dbraw/zinc/93/94/85/763939485.db2.gz QGIOTYZMGHJNQX-RQJHMYQMSA-N 0 0 164.176 0.122 10 0 ACAERN OCCCO[C@H]1CCOC[C@@H]1F 1217935488 763939706 /nfs/dbraw/zinc/93/97/06/763939706.db2.gz CVFNTZMCLUYVPI-YUMQZZPRSA-N 0 0 178.203 0.512 10 0 ACAERN OCCO[C@H]1CCOC[C@@H]1F 1217936781 763940512 /nfs/dbraw/zinc/94/05/12/763940512.db2.gz QGIOTYZMGHJNQX-BQBZGAKWSA-N 0 0 164.176 0.122 10 0 ACAERN OCCCO[C@@H]1CCOC[C@@H]1F 1217935486 763941288 /nfs/dbraw/zinc/94/12/88/763941288.db2.gz CVFNTZMCLUYVPI-JGVFFNPUSA-N 0 0 178.203 0.512 10 0 ACAERN OCCO[C@@H]1CCOC[C@@H]1F 1217936782 763941449 /nfs/dbraw/zinc/94/14/49/763941449.db2.gz QGIOTYZMGHJNQX-NKWVEPMBSA-N 0 0 164.176 0.122 10 0 ACAERN O[C@H]1C[C@@H](COc2cn[nH]c2)C1 1218432463 763957864 /nfs/dbraw/zinc/95/78/64/763957864.db2.gz AFHGDSAXJYIDJR-KNVOCYPGSA-N 0 0 168.196 0.559 10 0 ACAERN O[C@H]1C[C@H](COc2cn[nH]c2)C1 1218426469 763958655 /nfs/dbraw/zinc/95/86/55/763958655.db2.gz AFHGDSAXJYIDJR-LJGSYFOKSA-N 0 0 168.196 0.559 10 0 ACAERN Cn1cc(OC[C@H]2C[C@H](O)C2)cn1 1218430098 763959003 /nfs/dbraw/zinc/95/90/03/763959003.db2.gz DRPOTIKJNMMJMS-ZKCHVHJHSA-N 0 0 182.223 0.570 10 0 ACAERN Nc1ncccc1OC[C@H]1C[C@H](O)C1 1218426911 763959403 /nfs/dbraw/zinc/95/94/03/763959403.db2.gz MIJHFAZXGYAUOZ-ZKCHVHJHSA-N 0 0 194.234 0.814 10 0 ACAERN Nc1ncccc1OC[C@H]1C[C@@H](O)C1 1218432781 763963625 /nfs/dbraw/zinc/96/36/25/763963625.db2.gz MIJHFAZXGYAUOZ-OCAPTIKFSA-N 0 0 194.234 0.814 10 0 ACAERN O=C(CCO)Nc1ccc(CO)cc1 1219051118 763976686 /nfs/dbraw/zinc/97/66/86/763976686.db2.gz QARHDBWYXPMNFG-UHFFFAOYSA-N 0 0 195.218 0.500 10 0 ACAERN C[C@H](O)CC(=O)Nc1cccc(N)c1 1218824667 763977999 /nfs/dbraw/zinc/97/79/99/763977999.db2.gz GPJPDHNUJVVUNY-ZETCQYMHSA-N 0 0 194.234 0.978 10 0 ACAERN C[C@@H](O)CC(=O)Nc1cccc(N)c1 1218824664 763980286 /nfs/dbraw/zinc/98/02/86/763980286.db2.gz GPJPDHNUJVVUNY-SSDOTTSWSA-N 0 0 194.234 0.978 10 0 ACAERN C[C@H]1CC[N@H+](CCc2nnn[n-]2)C1 95267882 1423224502 /nfs/dbraw/zinc/22/45/02/1423224502.db2.gz TYCAZTFMRSMCRQ-ZETCQYMHSA-N 0 0 181.243 0.084 10 0 ACAERN Nc1cccc(NC(=O)C2COC2)c1 1218825355 763985410 /nfs/dbraw/zinc/98/54/10/763985410.db2.gz YVYLODSGVXNFLY-UHFFFAOYSA-N 0 0 192.218 0.854 10 0 ACAERN C(CCc1nn[n-]n1)C[NH2+]CC1CC1 95107856 1423236466 /nfs/dbraw/zinc/23/64/66/1423236466.db2.gz SAIQGLIXPGBXMF-UHFFFAOYSA-N 0 0 195.270 0.522 10 0 ACAERN C[C@H]1CCC[C@H]1[NH2+]CCc1nnn[n-]1 95254786 1423250115 /nfs/dbraw/zinc/25/01/15/1423250115.db2.gz IDWJCKDCCWIRNI-JGVFFNPUSA-N 0 0 195.270 0.520 10 0 ACAERN CC[N@@H+]1CCC=C(c2nnn[n-]2)C1 75439348 1423251595 /nfs/dbraw/zinc/25/15/95/1423251595.db2.gz SNFBCSUKLPMRNG-UHFFFAOYSA-N 0 0 179.227 0.309 10 0 ACAERN CCCC[C@H](C)[NH2+]Cc1nnn[n-]1 44928891 1423251769 /nfs/dbraw/zinc/25/17/69/1423251769.db2.gz HNJHWHZAENQSQD-ZETCQYMHSA-N 0 0 183.259 0.868 10 0 ACAERN CC[C@H](C)[C@H](C)[NH2+]CCc1nnn[n-]1 95274609 1423255521 /nfs/dbraw/zinc/25/55/21/1423255521.db2.gz BIADCICVSDIUPI-YUMQZZPRSA-N 0 0 197.286 0.766 10 0 ACAERN CC(C)C[C@@H](C[NH3+])Cc1nn[n-]n1 7669 1423257867 /nfs/dbraw/zinc/25/78/67/1423257867.db2.gz CWSXPZYRFGYVBO-SSDOTTSWSA-N 0 0 183.259 0.363 10 0 ACAERN [NH3+]C[C@H](c1nnn[n-]1)C1CCC1 83963154 1423258064 /nfs/dbraw/zinc/25/80/64/1423258064.db2.gz RTHUIBFNUNQCSI-LURJTMIESA-N 0 0 167.216 0.042 10 0 ACAERN CC(C)(C)[C@H](C[NH3+])c1nnn[n-]1 83963293 1423259910 /nfs/dbraw/zinc/25/99/10/1423259910.db2.gz GPUDDWDRFQGLDZ-RXMQYKEDSA-N 0 0 169.232 0.288 10 0 ACAERN CCC[C@](C)([NH3+])c1nnn[n-]1 40397001 1423264266 /nfs/dbraw/zinc/26/42/66/1423264266.db2.gz HTICMVPCHSWJNA-LURJTMIESA-N 0 0 155.205 0.174 10 0 ACAERN C[C@H]([NH2+][C@H]1CCCOC1)c1nnn[n-]1 70014070 1423264534 /nfs/dbraw/zinc/26/45/34/1423264534.db2.gz WDBVKZFCWJEXQL-BQBZGAKWSA-N 0 0 197.242 0.029 10 0 ACAERN CCOC[C@H](C)[NH2+][C@H](C)c1nnn[n-]1 95302905 1423265522 /nfs/dbraw/zinc/26/55/22/1423265522.db2.gz KTZXDOSPMBUXLC-NKWVEPMBSA-N 0 0 199.258 0.275 10 0 ACAERN C[C@H](O)CC(=O)NCCCCCO 1221281643 764030389 /nfs/dbraw/zinc/03/03/89/764030389.db2.gz XMZFHKYXADTSCS-QMMMGPOBSA-N 0 0 189.255 0.036 10 0 ACAERN O=C(CC(F)F)NCCCCCO 1221283649 764031502 /nfs/dbraw/zinc/03/15/02/764031502.db2.gz ZKNXZXKYLGEQCM-UHFFFAOYSA-N 0 0 195.209 0.920 10 0 ACAERN c1ncc(CNc2nnn[n-]2)s1 307594639 1423268907 /nfs/dbraw/zinc/26/89/07/1423268907.db2.gz KLAKUIUGSXDOTL-UHFFFAOYSA-N 0 0 182.212 0.268 10 0 ACAERN C[C@@H](O)CC(=O)NCCCCCO 1221281642 764033964 /nfs/dbraw/zinc/03/39/64/764033964.db2.gz XMZFHKYXADTSCS-MRVPVSSYSA-N 0 0 189.255 0.036 10 0 ACAERN CC[C@@H](COC)[NH2+][C@@H](C)c1nnn[n-]1 70624323 1423269952 /nfs/dbraw/zinc/26/99/52/1423269952.db2.gz DCKXLRYSPOPNHC-BQBZGAKWSA-N 0 0 199.258 0.275 10 0 ACAERN C[N@H+](CCc1nnn[n-]1)CC1CC1 95326543 1423270879 /nfs/dbraw/zinc/27/08/79/1423270879.db2.gz FHAILSMFSPSMJV-UHFFFAOYSA-N 0 0 181.243 0.084 10 0 ACAERN CC(=O)[C@H](C)OCCn1ccnc1 1222134873 764036211 /nfs/dbraw/zinc/03/62/11/764036211.db2.gz QXEMQMPTBXVKJB-VIFPVBQESA-N 0 0 182.223 0.877 10 0 ACAERN CC(=O)[C@@H](C)OCCn1ccnc1 1222134872 764038390 /nfs/dbraw/zinc/03/83/90/764038390.db2.gz QXEMQMPTBXVKJB-SECBINFHSA-N 0 0 182.223 0.877 10 0 ACAERN CC(C)C[C@@H](C)[NH2+]CCc1nnn[n-]1 95241828 1423273437 /nfs/dbraw/zinc/27/34/37/1423273437.db2.gz ZYEDABLBDJAJJK-MRVPVSSYSA-N 0 0 197.286 0.766 10 0 ACAERN COC(=O)[C@@H](C)OCCn1ccnc1 1222134463 764039837 /nfs/dbraw/zinc/03/98/37/764039837.db2.gz CUBRICNSNRONNN-MRVPVSSYSA-N 0 0 198.222 0.461 10 0 ACAERN O=C1CC(OCCn2ccnc2)C1 1222139477 764041173 /nfs/dbraw/zinc/04/11/73/764041173.db2.gz UBHFIUXKILWTIE-UHFFFAOYSA-N 0 0 180.207 0.631 10 0 ACAERN COCCC[N@H+](C)[C@H](C)c1nnn[n-]1 95137792 1423275587 /nfs/dbraw/zinc/27/55/87/1423275587.db2.gz IGNJAFZTEGSYHD-SSDOTTSWSA-N 0 0 199.258 0.229 10 0 ACAERN C[C@]1([C@H]([NH3+])c2nnn[n-]2)CCCS1 306645187 1423278478 /nfs/dbraw/zinc/27/84/78/1423278478.db2.gz BGPHHLWNRINPDD-IYSWYEEDSA-N 0 0 199.283 0.485 10 0 ACAERN CC[C@H]1CCC[C@@]1([NH3+])c1nnn[n-]1 229664954 1423279949 /nfs/dbraw/zinc/27/99/49/1423279949.db2.gz DORCRKFFQBKFDW-XPUUQOCRSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@@H]([C@@H]([NH3+])c1nnn[n-]1)C(C)(C)C 307139229 1423282447 /nfs/dbraw/zinc/28/24/47/1423282447.db2.gz CKOZWFMNWPEMMQ-NTSWFWBYSA-N 0 0 183.259 0.882 10 0 ACAERN CC1(C)CCC[C@]([NH3+])(c2nnn[n-]2)C1 70629178 1423283336 /nfs/dbraw/zinc/28/33/36/1423283336.db2.gz IDRDHQJEINLLKK-SECBINFHSA-N 0 0 195.270 0.954 10 0 ACAERN CC(=O)[C@@H](C)OCCS(C)(=O)=O 1222383670 764051207 /nfs/dbraw/zinc/05/12/07/764051207.db2.gz CVJNMCFREOXBCZ-SSDOTTSWSA-N 0 0 194.252 0.025 10 0 ACAERN CC(=O)[C@H](C)OCCS(C)(=O)=O 1222383671 764053099 /nfs/dbraw/zinc/05/30/99/764053099.db2.gz CVJNMCFREOXBCZ-ZETCQYMHSA-N 0 0 194.252 0.025 10 0 ACAERN CC[C@@H]1CCC[C@]([NH3+])(c2nnn[n-]2)C1 70563738 1423287990 /nfs/dbraw/zinc/28/79/90/1423287990.db2.gz MYOJPBBVSIQTJK-VXNVDRBHSA-N 0 0 195.270 0.954 10 0 ACAERN COCC[C@@H](C)[NH2+][C@H](C)c1nnn[n-]1 45039052 1423288309 /nfs/dbraw/zinc/28/83/09/1423288309.db2.gz YVWRCHGBDSVJSL-RNFRBKRXSA-N 0 0 199.258 0.275 10 0 ACAERN C1C[C@H](C[NH2+]Cc2nnn[n-]2)CS1 224407410 1423290779 /nfs/dbraw/zinc/29/07/79/1423290779.db2.gz RODYGKPNVLWOLE-ZCFIWIBFSA-N 0 0 199.283 0.042 10 0 ACAERN COC[C@@H](C)C[NH2+][C@@H](C)c1nnn[n-]1 95244610 1423290895 /nfs/dbraw/zinc/29/08/95/1423290895.db2.gz HBFCFAKXZRBAFA-BQBZGAKWSA-N 0 0 199.258 0.133 10 0 ACAERN [NH3+][C@@H](c1nnn[n-]1)c1cccs1 19729430 1423292998 /nfs/dbraw/zinc/29/29/98/1423292998.db2.gz YRITVIFJOIXJTR-RXMQYKEDSA-N 0 0 181.224 0.309 10 0 ACAERN CC[C@H]([NH2+]Cc1nnn[n-]1)[C@@H]1C[C@@H]1C 321027658 1423297753 /nfs/dbraw/zinc/29/77/53/1423297753.db2.gz CIKMXVLKSQIZNF-RNJXMRFFSA-N 0 0 195.270 0.724 10 0 ACAERN C=C=CCNC(=O)NCc1cc[nH]n1 1222591853 764071470 /nfs/dbraw/zinc/07/14/70/764071470.db2.gz DNPKCPKOHJXAPW-UHFFFAOYSA-N 0 0 192.222 0.550 10 0 ACAERN C[C@H]1CSC[C@H]1[NH2+]Cc1nnn[n-]1 306314149 1423305623 /nfs/dbraw/zinc/30/56/23/1423305623.db2.gz VRHGUVWMQHCPEW-NTSWFWBYSA-N 0 0 199.283 0.041 10 0 ACAERN COC(=O)C[C@@H](C)OC1COC1 1222680632 764079298 /nfs/dbraw/zinc/07/92/98/764079298.db2.gz IKOHJKSQILGJJQ-ZCFIWIBFSA-N 0 0 174.196 0.353 10 0 ACAERN CC(C)C1CC([NH3+])(c2nnn[n-]2)C1 232535348 1423309574 /nfs/dbraw/zinc/30/95/74/1423309574.db2.gz UDPHWEXWAKFXDE-UHFFFAOYSA-N 0 0 181.243 0.420 10 0 ACAERN CC[N@@H+]1CCC[C@H]1Cc1nnn[n-]1 306235515 1423314065 /nfs/dbraw/zinc/31/40/65/1423314065.db2.gz NRPGSYIFWVDFSH-ZETCQYMHSA-N 0 0 181.243 0.227 10 0 ACAERN CC(C)[C@@H](C)[NH2+]Cc1nnn[n-]1 44927595 1423317088 /nfs/dbraw/zinc/31/70/88/1423317088.db2.gz UMJWMYXJUUJEEV-ZCFIWIBFSA-N 0 0 169.232 0.334 10 0 ACAERN CC[NH+](CC)C[C@@H](C)Nc1nnn[n-]1 95282581 1423318146 /nfs/dbraw/zinc/31/81/46/1423318146.db2.gz LLOJVBMTCYZENT-SSDOTTSWSA-N 0 0 198.274 0.342 10 0 ACAERN C[C@@H]1CC[C@@H]1[NH2+]Cc1nnn[n-]1 306508701 1423318763 /nfs/dbraw/zinc/31/87/63/1423318763.db2.gz IPGDVPAOKFPIMK-RITPCOANSA-N 0 0 167.216 0.088 10 0 ACAERN CC(C)[C@H](C)[NH2+]CCCc1nnn[n-]1 95203572 1423319119 /nfs/dbraw/zinc/31/91/19/1423319119.db2.gz DFDCWYJAOMDJPQ-QMMMGPOBSA-N 0 0 197.286 0.766 10 0 ACAERN C(C[NH2+]CC1CC1)Cc1nnn[n-]1 95122774 1423320033 /nfs/dbraw/zinc/32/00/33/1423320033.db2.gz CGCYHMVEJOHFGF-UHFFFAOYSA-N 0 0 181.243 0.132 10 0 ACAERN CC(C)CC[NH2+]C1(c2nnn[n-]2)CC1 308506315 1423320544 /nfs/dbraw/zinc/32/05/44/1423320544.db2.gz ITXJMLHETCQKCW-UHFFFAOYSA-N 0 0 195.270 0.825 10 0 ACAERN CSC1([C@H]([NH3+])c2nnn[n-]2)CC1 307490382 1423322998 /nfs/dbraw/zinc/32/29/98/1423322998.db2.gz FUAZWFSBVUCUSH-SCSAIBSYSA-N 0 0 185.256 0.095 10 0 ACAERN C1CCC([NH2+]CCc2nnn[n-]2)CC1 42191794 1423324963 /nfs/dbraw/zinc/32/49/63/1423324963.db2.gz CTWSSCKNFDGURS-UHFFFAOYSA-N 0 0 195.270 0.665 10 0 ACAERN CC(C)[C@H](C)C[NH2+]Cc1nnn[n-]1 308297182 1423328869 /nfs/dbraw/zinc/32/88/69/1423328869.db2.gz WXVQWWOCQRPTJO-SSDOTTSWSA-N 0 0 183.259 0.581 10 0 ACAERN C[C@H]1C[C@H]1C[NH2+]CCCc1nnn[n-]1 705219944 1423329857 /nfs/dbraw/zinc/32/98/57/1423329857.db2.gz WQNXVOUIYMDAAJ-YUMQZZPRSA-N 0 0 195.270 0.378 10 0 ACAERN CC[C@](C)(OC)[C@H]([NH3+])c1nnn[n-]1 320313577 1423332061 /nfs/dbraw/zinc/33/20/61/1423332061.db2.gz RHVQXXQKAKYGFU-VDTYLAMSSA-N 0 0 185.231 0.015 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C)[NH2+]CCc1nnn[n-]1 321613990 1423335233 /nfs/dbraw/zinc/33/52/33/1423335233.db2.gz ZOSDCFCVMFWTJU-PRJMDXOYSA-N 0 0 195.270 0.376 10 0 ACAERN CC[C@H]1CC[C@@H]([NH2+]Cc2nnn[n-]2)C1 70643777 1423335272 /nfs/dbraw/zinc/33/52/72/1423335272.db2.gz YOEULSSOUSHNOH-JGVFFNPUSA-N 0 0 195.270 0.868 10 0 ACAERN CC[C@H](C)[N@H+](C)Cc1nnn[n-]1 95274801 1423335835 /nfs/dbraw/zinc/33/58/35/1423335835.db2.gz WBOCDLMGDXALEB-LURJTMIESA-N 0 0 169.232 0.430 10 0 ACAERN C1CC(C[NH2+]CCc2nnn[n-]2)C1 95107243 1423336102 /nfs/dbraw/zinc/33/61/02/1423336102.db2.gz ZGGRPCJWGICIOB-UHFFFAOYSA-N 0 0 181.243 0.132 10 0 ACAERN COc1ccc(Nc2nnn[n-]2)cn1 95299373 1423337863 /nfs/dbraw/zinc/33/78/63/1423337863.db2.gz KVTMNWBOWXESSN-UHFFFAOYSA-N 0 0 192.182 0.347 10 0 ACAERN C[C@H]([NH2+]Cc1nnn[n-]1)C1CCCC1 54081382 1423340301 /nfs/dbraw/zinc/34/03/01/1423340301.db2.gz MNTCGKHXZSZBSX-ZETCQYMHSA-N 0 0 195.270 0.868 10 0 ACAERN C[C@@H]([NH2+][C@H](C)C(C)(C)O)c1nnn[n-]1 83727705 1423340352 /nfs/dbraw/zinc/34/03/52/1423340352.db2.gz ZTBJUIRZHVLRFL-PHDIDXHHSA-N 0 0 199.258 0.010 10 0 ACAERN C[C@H]([NH3+])c1ccccc1-c1nnn[n-]1 306428526 1423340394 /nfs/dbraw/zinc/34/03/94/1423340394.db2.gz MTXFBOAIAGBNGO-LURJTMIESA-N 0 0 189.222 0.886 10 0 ACAERN C[C@H]([NH2+][C@H](C)C(C)(C)O)c1nnn[n-]1 83727703 1423343686 /nfs/dbraw/zinc/34/36/86/1423343686.db2.gz ZTBJUIRZHVLRFL-NTSWFWBYSA-N 0 0 199.258 0.010 10 0 ACAERN C[C@@H](C[NH2+]CC1CCC1)c1nnn[n-]1 95246647 1423352699 /nfs/dbraw/zinc/35/26/99/1423352699.db2.gz NVVMJEJSCYOJLX-ZETCQYMHSA-N 0 0 195.270 0.693 10 0 ACAERN CC[C@@]([NH3+])(c1nnn[n-]1)C1CCC1 306493516 1423354622 /nfs/dbraw/zinc/35/46/22/1423354622.db2.gz SAOAZNOFXLHZOO-QMMMGPOBSA-N 0 0 181.243 0.564 10 0 ACAERN CC1(C)CC[C@]1([NH3+])c1nnn[n-]1 306159844 1423357097 /nfs/dbraw/zinc/35/70/97/1423357097.db2.gz RCQOBIQHHVTKSK-ZETCQYMHSA-N 0 0 167.216 0.174 10 0 ACAERN Cc1ccc([C@H]([NH3+])c2nnn[n-]2)s1 41677430 1423358727 /nfs/dbraw/zinc/35/87/27/1423358727.db2.gz SFOSXQCFILOIGX-LURJTMIESA-N 0 0 195.251 0.618 10 0 ACAERN CCC[N@@H+]1CCC=C(c2nnn[n-]2)C1 75439314 1423380412 /nfs/dbraw/zinc/38/04/12/1423380412.db2.gz TUJOIMSIQFWANN-UHFFFAOYSA-N 0 0 193.254 0.699 10 0 ACAERN CC[C@@H]1CCCC[C@]1([NH3+])c1nnn[n-]1 70568938 1423380677 /nfs/dbraw/zinc/38/06/77/1423380677.db2.gz ITSWQGCMLLWUBZ-VXNVDRBHSA-N 0 0 195.270 0.954 10 0 ACAERN CCC[N@H+](C)[C@H](C)c1nnn[n-]1 95289228 1423380954 /nfs/dbraw/zinc/38/09/54/1423380954.db2.gz HTNQIZVNKFLHCC-ZCFIWIBFSA-N 0 0 169.232 0.603 10 0 ACAERN CC(C)[C@H](C)[NH2+]C[C@H](C)c1nnn[n-]1 95246498 1423382123 /nfs/dbraw/zinc/38/21/23/1423382123.db2.gz GBHVWUAKVAJJTK-YUMQZZPRSA-N 0 0 197.286 0.937 10 0 ACAERN C[C@@H]1CC[C@H]([NH2+]Cc2nnn[n-]2)C1 70643778 1423386703 /nfs/dbraw/zinc/38/67/03/1423386703.db2.gz DTZLTJUBOGFBCM-RQJHMYQMSA-N 0 0 181.243 0.478 10 0 ACAERN C[C@@H]1CC[C@@]([NH3+])(c2nnn[n-]2)C1 70645258 1423388123 /nfs/dbraw/zinc/38/81/23/1423388123.db2.gz XOJLTJWSTPXDBQ-VDTYLAMSSA-N 0 0 167.216 0.174 10 0 ACAERN CC[C@@H]1CCC[C@]1([NH3+])c1nnn[n-]1 229664960 1423389941 /nfs/dbraw/zinc/38/99/41/1423389941.db2.gz DORCRKFFQBKFDW-HTRCEHHLSA-N 0 0 181.243 0.564 10 0 ACAERN CCC[C@@H](C)[NH2+]CCc1nnn[n-]1 95288294 1423390182 /nfs/dbraw/zinc/39/01/82/1423390182.db2.gz PKNUXKBMEYYSJE-SSDOTTSWSA-N 0 0 183.259 0.520 10 0 ACAERN CC(C)C(=[NH2+])N[C@@H](C)c1nnn[n-]1 62992452 1423394050 /nfs/dbraw/zinc/39/40/50/1423394050.db2.gz GJCYPKDNCPCJGG-YFKPBYRVSA-N 0 0 182.231 0.484 10 0 ACAERN C[C@@H]1CC[C@@H]([NH2+]Cc2nnn[n-]2)C1 70643782 1423394119 /nfs/dbraw/zinc/39/41/19/1423394119.db2.gz DTZLTJUBOGFBCM-RNFRBKRXSA-N 0 0 181.243 0.478 10 0 ACAERN C[C@@H](NC(=[NH2+])C1CC1)c1nnn[n-]1 62992455 1423394130 /nfs/dbraw/zinc/39/41/30/1423394130.db2.gz ZVOMYRLOXVAITQ-SCSAIBSYSA-N 0 0 180.215 0.238 10 0 ACAERN C[C@H]([NH2+][C@H](C)c1nnn[n-]1)C(C)(C)O 83727700 1423394967 /nfs/dbraw/zinc/39/49/67/1423394967.db2.gz ZTBJUIRZHVLRFL-RITPCOANSA-N 0 0 199.258 0.010 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)[C@H]1C[C@@H]1C 306488368 1423394991 /nfs/dbraw/zinc/39/49/91/1423394991.db2.gz RAEUNZCLVXTAKT-VMHSAVOQSA-N 0 0 181.243 0.420 10 0 ACAERN C[NH+](C)CCCCc1nn[n-]n1 95193144 1423398949 /nfs/dbraw/zinc/39/89/49/1423398949.db2.gz CXBKWWAJOWVFGG-UHFFFAOYSA-N 0 0 169.232 0.084 10 0 ACAERN C[C@H]1SCCC[C@]1([NH3+])c1nnn[n-]1 86968937 1423399042 /nfs/dbraw/zinc/39/90/42/1423399042.db2.gz RQRAMTJQHCYDES-IYSWYEEDSA-N 0 0 199.283 0.269 10 0 ACAERN C[C@@H](CSc1nnn[n-]1)[NH+](C)C 308056578 1423399344 /nfs/dbraw/zinc/39/93/44/1423399344.db2.gz UVQJQAMSNPWJAJ-YFKPBYRVSA-N 0 0 187.272 0.242 10 0 ACAERN COCCCCO[C@H](C)C(=O)OC 1224320279 764189086 /nfs/dbraw/zinc/18/90/86/764189086.db2.gz PMANTLGGAAGONB-MRVPVSSYSA-N 0 0 190.239 0.991 10 0 ACAERN C1C[C@@H]2CCCN(c3nnn[n-]3)[C@@H]2C1 693691824 1423402018 /nfs/dbraw/zinc/40/20/18/1423402018.db2.gz KYLZZPLKSGZQIS-HTQZYQBOSA-N 0 0 193.254 0.969 10 0 ACAERN CCCC[NH2+]Cc1nnn[n-]1 44927995 1423402802 /nfs/dbraw/zinc/40/28/02/1423402802.db2.gz OOYCYMIFDQGGRT-UHFFFAOYSA-N 0 0 155.205 0.089 10 0 ACAERN CC(C)[NH2+]C[C@H](C)c1nnn[n-]1 95246500 1423403402 /nfs/dbraw/zinc/40/34/02/1423403402.db2.gz XDDJQJAQHZXMDQ-LURJTMIESA-N 0 0 169.232 0.301 10 0 ACAERN Cc1ccsc1[C@@H]([NH3+])c1nnn[n-]1 41675092 1423404117 /nfs/dbraw/zinc/40/41/17/1423404117.db2.gz WBAOBJPHCJFDEI-RXMQYKEDSA-N 0 0 195.251 0.618 10 0 ACAERN [NH3+][C@H](CC1CCCC1)c1nnn[n-]1 306856627 1423405083 /nfs/dbraw/zinc/40/50/83/1423405083.db2.gz XIJJNMKQALFXFV-SSDOTTSWSA-N 0 0 181.243 0.780 10 0 ACAERN CC(C)[C@@H](C)[C@@H]([NH3+])c1nnn[n-]1 306993549 1423407667 /nfs/dbraw/zinc/40/76/67/1423407667.db2.gz ZSXIDPCXLAHGEQ-PHDIDXHHSA-N 0 0 169.232 0.492 10 0 ACAERN C1CC([NH2+]Cc2nnn[n-]2)CCS1 44928505 1423407881 /nfs/dbraw/zinc/40/78/81/1423407881.db2.gz XMZGGAAFVOGYSG-UHFFFAOYSA-N 0 0 199.283 0.185 10 0 ACAERN C[C@@H]([NH2+]Cc1nnn[n-]1)C1CC1 44927857 1423415396 /nfs/dbraw/zinc/41/53/96/1423415396.db2.gz IDEJWZXAKAUSHN-RXMQYKEDSA-N 0 0 167.216 0.088 10 0 ACAERN C[C@H]1CC[C@]([NH3+])(c2nnn[n-]2)[C@@H](C)C1 222383452 1423420139 /nfs/dbraw/zinc/42/01/39/1423420139.db2.gz RRKDAFQOVJEYKM-ACLDMZEESA-N 0 0 195.270 0.810 10 0 ACAERN CC[NH+](CC)Cc1nnn[n-]1 95172295 1423420988 /nfs/dbraw/zinc/42/09/88/1423420988.db2.gz PPGUJAWRBCYNAE-UHFFFAOYSA-N 0 0 155.205 0.042 10 0 ACAERN [NH3+]Cc1cccc(Cc2nnn[n-]2)c1 82636252 1423421454 /nfs/dbraw/zinc/42/14/54/1423421454.db2.gz GKATUCIGLHNCGZ-UHFFFAOYSA-N 0 0 189.222 0.249 10 0 ACAERN CCOC[C@H](C)[NH2+][C@@H](C)c1nnn[n-]1 95302903 1423423073 /nfs/dbraw/zinc/42/30/73/1423423073.db2.gz KTZXDOSPMBUXLC-BQBZGAKWSA-N 0 0 199.258 0.275 10 0 ACAERN C1CC[NH+](CCCNc2nnn[n-]2)C1 95125584 1423423382 /nfs/dbraw/zinc/42/33/82/1423423382.db2.gz FRIBYNXSVCFBCB-UHFFFAOYSA-N 0 0 196.258 0.098 10 0 ACAERN CC(C)[C@@H](C)[C@H]([NH3+])c1nnn[n-]1 306993550 1423424201 /nfs/dbraw/zinc/42/42/01/1423424201.db2.gz ZSXIDPCXLAHGEQ-RITPCOANSA-N 0 0 169.232 0.492 10 0 ACAERN CO[C@H](C)COCCC1OCCO1 1224500190 764216253 /nfs/dbraw/zinc/21/62/53/764216253.db2.gz XUWGWTBXHNFEDU-MRVPVSSYSA-N 0 0 190.239 0.801 10 0 ACAERN COC(=O)/C=C/COC[C@@H](C)OC 1224492656 764218140 /nfs/dbraw/zinc/21/81/40/764218140.db2.gz OUGBUAWYRPGKAL-WTSVBCDHSA-N 0 0 188.223 0.767 10 0 ACAERN C[NH2+][C@H](c1nnn[n-]1)C1CCCC1 84446839 1423426494 /nfs/dbraw/zinc/42/64/94/1423426494.db2.gz LUDPQIRJIRFMOF-ZETCQYMHSA-N 0 0 181.243 0.650 10 0 ACAERN COCC[C@H](C)[NH2+][C@H](C)c1nnn[n-]1 45039048 1423427321 /nfs/dbraw/zinc/42/73/21/1423427321.db2.gz YVWRCHGBDSVJSL-NKWVEPMBSA-N 0 0 199.258 0.275 10 0 ACAERN C[NH+](C)CC(C)(C)CNc1nnn[n-]1 95197271 1423427490 /nfs/dbraw/zinc/42/74/90/1423427490.db2.gz IVNIGYJJGLCCKN-UHFFFAOYSA-N 0 0 198.274 0.199 10 0 ACAERN C[C@@H]1C[C@H]([NH2+]Cc2nnn[n-]2)CS1 86935706 1423428354 /nfs/dbraw/zinc/42/83/54/1423428354.db2.gz LZCFWLDJXYMYTQ-RITPCOANSA-N 0 0 199.283 0.183 10 0 ACAERN C[C@@H](Nc1[nH+]ccn1C)c1nnn[n-]1 50606615 1423433843 /nfs/dbraw/zinc/43/38/43/1423433843.db2.gz BTRWVLAMFCZYMH-RXMQYKEDSA-N 0 0 193.214 0.106 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)[C@@H]1CC1(C)C 307719227 1423434122 /nfs/dbraw/zinc/43/41/22/1423434122.db2.gz QUMXKCXQJBYPDD-HZGVNTEJSA-N 0 0 195.270 0.810 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1[NH2+]CCc1nnn[n-]1 308566498 1423437830 /nfs/dbraw/zinc/43/78/30/1423437830.db2.gz HYLVXSSUWBHBEC-GJMOJQLCSA-N 0 0 195.270 0.376 10 0 ACAERN CC[C@H]1CC[C@]([NH3+])(c2nnn[n-]2)C1 70645253 1423438626 /nfs/dbraw/zinc/43/86/26/1423438626.db2.gz BQWWXJQJLXGTDN-POYBYMJQSA-N 0 0 181.243 0.564 10 0 ACAERN O=C1CC(OCCF)C1 1224671112 764240691 /nfs/dbraw/zinc/24/06/91/764240691.db2.gz GXMGRJSKAOIOLC-UHFFFAOYSA-N 0 0 132.134 0.704 10 0 ACAERN CC(=O)[C@@H](C)OCCF 1224673740 764242307 /nfs/dbraw/zinc/24/23/07/764242307.db2.gz HOLMBVIMJOPJFP-ZCFIWIBFSA-N 0 0 134.150 0.950 10 0 ACAERN CC[C@@H](OCCF)C(=O)OC 1224672979 764243397 /nfs/dbraw/zinc/24/33/97/764243397.db2.gz XBRJNBAYVZWKBL-ZCFIWIBFSA-N 0 0 164.176 0.924 10 0 ACAERN C[C@@H](O)CC(=O)OCCF 1224673246 764243404 /nfs/dbraw/zinc/24/34/04/764243404.db2.gz AJXQHRYZPWBFAZ-RXMQYKEDSA-N 0 0 150.149 0.270 10 0 ACAERN CC(=O)[C@H](C)OCCF 1224673739 764243646 /nfs/dbraw/zinc/24/36/46/764243646.db2.gz HOLMBVIMJOPJFP-LURJTMIESA-N 0 0 134.150 0.950 10 0 ACAERN COC(=O)C[C@@H](C)OCCF 1224674559 764246795 /nfs/dbraw/zinc/24/67/95/764246795.db2.gz PYRHHTVPNUWRAM-ZCFIWIBFSA-N 0 0 164.176 0.924 10 0 ACAERN CC(C)OC(=O)COCCF 1224675439 764247250 /nfs/dbraw/zinc/24/72/50/764247250.db2.gz WKJFHFXMGMUFNY-UHFFFAOYSA-N 0 0 164.176 0.924 10 0 ACAERN C[C@H](Nc1cc[nH+]cc1)c1nnn[n-]1 44931466 1423453106 /nfs/dbraw/zinc/45/31/06/1423453106.db2.gz AKGWXBVHDYFFKG-LURJTMIESA-N 0 0 190.210 0.768 10 0 ACAERN Cc1ccc(NCc2nn[n-]n2)nc1 44931664 1423461669 /nfs/dbraw/zinc/46/16/69/1423461669.db2.gz QGYZAKOLBKTNHO-UHFFFAOYSA-N 0 0 190.210 0.515 10 0 ACAERN CC(C)(C)[NH2+]Cc1nnn[n-]1 84426939 1423464556 /nfs/dbraw/zinc/46/45/56/1423464556.db2.gz QCHRKNPBFDZMMN-UHFFFAOYSA-N 0 0 155.205 0.088 10 0 ACAERN C[C@H]1C[C@H]([NH2+]Cc2nnn[n-]2)CS1 86935707 1423467555 /nfs/dbraw/zinc/46/75/55/1423467555.db2.gz LZCFWLDJXYMYTQ-WDSKDSINSA-N 0 0 199.283 0.183 10 0 ACAERN NC(=O)CCOC1CC=CC1 1224811289 764267381 /nfs/dbraw/zinc/26/73/81/764267381.db2.gz OAAZFOUOEOADIO-UHFFFAOYSA-N 0 0 155.197 0.597 10 0 ACAERN C[C@@H]1C[C@H](OCCC(N)=O)CCO1 1224818056 764267945 /nfs/dbraw/zinc/26/79/45/764267945.db2.gz HGQVJGMMJWVNSI-HTQZYQBOSA-N 0 0 187.239 0.446 10 0 ACAERN NC(=O)CCO[C@H]1C=CCC1 1224815982 764268403 /nfs/dbraw/zinc/26/84/03/764268403.db2.gz WYXXDLKOSHRLQH-ZETCQYMHSA-N 0 0 155.197 0.597 10 0 ACAERN C[C@@H]1C[C@@H](OCCC(N)=O)CCO1 1224818060 764269399 /nfs/dbraw/zinc/26/93/99/764269399.db2.gz HGQVJGMMJWVNSI-SFYZADRCSA-N 0 0 187.239 0.446 10 0 ACAERN NC(=O)CCOC1CC2(COC2)C1 1224813907 764270348 /nfs/dbraw/zinc/27/03/48/764270348.db2.gz KTDXIYGKSFCMIB-UHFFFAOYSA-N 0 0 185.223 0.057 10 0 ACAERN C[C@H]1C[C@H](OCCC(N)=O)CCO1 1224818059 764270552 /nfs/dbraw/zinc/27/05/52/764270552.db2.gz HGQVJGMMJWVNSI-JGVFFNPUSA-N 0 0 187.239 0.446 10 0 ACAERN C[C@H]1C[C@@H](OCCC(N)=O)CCO1 1224818061 764270604 /nfs/dbraw/zinc/27/06/04/764270604.db2.gz HGQVJGMMJWVNSI-YUMQZZPRSA-N 0 0 187.239 0.446 10 0 ACAERN NC(=O)CCO[C@@H]1C=CCC1 1224815980 764270786 /nfs/dbraw/zinc/27/07/86/764270786.db2.gz WYXXDLKOSHRLQH-SSDOTTSWSA-N 0 0 155.197 0.597 10 0 ACAERN CC[C@@H](C)C[N@H+](C)CCc1nnn[n-]1 95274746 1423471075 /nfs/dbraw/zinc/47/10/75/1423471075.db2.gz LCULBPWGHOQSLL-MRVPVSSYSA-N 0 0 197.286 0.720 10 0 ACAERN NC(=O)CCO[C@@H]1CCOC[C@@H]1F 1224820843 764272286 /nfs/dbraw/zinc/27/22/86/764272286.db2.gz WYYSHERMIWVWNO-NKWVEPMBSA-N 0 0 191.202 0.005 10 0 ACAERN NC(=O)CCO[C@@H]1CCOC[C@H]1F 1224820844 764272573 /nfs/dbraw/zinc/27/25/73/764272573.db2.gz WYYSHERMIWVWNO-RNFRBKRXSA-N 0 0 191.202 0.005 10 0 ACAERN NC(=O)CCO[C@H]1CCOC[C@H]1F 1224820845 764273141 /nfs/dbraw/zinc/27/31/41/764273141.db2.gz WYYSHERMIWVWNO-RQJHMYQMSA-N 0 0 191.202 0.005 10 0 ACAERN NC(=O)CCO[C@H]1CCOC[C@@H]1F 1224820842 764273640 /nfs/dbraw/zinc/27/36/40/764273640.db2.gz WYYSHERMIWVWNO-BQBZGAKWSA-N 0 0 191.202 0.005 10 0 ACAERN CC[C@@H](C)[NH2+]C[C@@H](C)c1nnn[n-]1 95275690 1423480413 /nfs/dbraw/zinc/48/04/13/1423480413.db2.gz AWGKRMHNBOSHPI-RNFRBKRXSA-N 0 0 183.259 0.691 10 0 ACAERN CSCCC[C@@H]([NH3+])c1nnn[n-]1 231741423 1423483087 /nfs/dbraw/zinc/48/30/87/1423483087.db2.gz AXVLPMADOVEHOG-RXMQYKEDSA-N 0 0 187.272 0.343 10 0 ACAERN CC[NH+](CC)CCc1nnn[n-]1 20074813 1423483629 /nfs/dbraw/zinc/48/36/29/1423483629.db2.gz URPKMTUEPGXADU-UHFFFAOYSA-N 0 0 169.232 0.084 10 0 ACAERN CC(C)OC[C@H]1COC(=O)N1 1225143590 764286526 /nfs/dbraw/zinc/28/65/26/764286526.db2.gz ZNBCBTLLUMTICQ-LURJTMIESA-N 0 0 159.185 0.520 10 0 ACAERN C[C@]([NH3+])(c1nnn[n-]1)C1CCC1 306807465 1423490335 /nfs/dbraw/zinc/49/03/35/1423490335.db2.gz MLELCBCZPIHFPI-SSDOTTSWSA-N 0 0 167.216 0.174 10 0 ACAERN C[C@H]([NH2+]Cc1nnn[n-]1)[C@H]1C[C@H]1C 322143569 1423491528 /nfs/dbraw/zinc/49/15/28/1423491528.db2.gz HESCTAROYCNYNN-VQVTYTSYSA-N 0 0 181.243 0.334 10 0 ACAERN CCC[C@H](C)[NH2+]Cc1nnn[n-]1 44927394 1423491791 /nfs/dbraw/zinc/49/17/91/1423491791.db2.gz GTWHSRXIUFRXEC-LURJTMIESA-N 0 0 169.232 0.478 10 0 ACAERN CC[C@H]([NH2+]CCc1nnn[n-]1)C(C)C 95273711 1423501534 /nfs/dbraw/zinc/50/15/34/1423501534.db2.gz QWSKTTQIOIPDHV-QMMMGPOBSA-N 0 0 197.286 0.766 10 0 ACAERN CC[C@@H](C)[C@@H](C)[NH2+]CCc1nnn[n-]1 95274606 1423505632 /nfs/dbraw/zinc/50/56/32/1423505632.db2.gz BIADCICVSDIUPI-HTQZYQBOSA-N 0 0 197.286 0.766 10 0 ACAERN [NH3+][C@H](c1ccc(F)cc1)c1nnn[n-]1 19729446 1423511486 /nfs/dbraw/zinc/51/14/86/1423511486.db2.gz HDXDTAPUUWXEFG-SSDOTTSWSA-N 0 0 193.185 0.387 10 0 ACAERN CCC[C@H](C)[N@H+](C)Cc1nnn[n-]1 95288197 1423513900 /nfs/dbraw/zinc/51/39/00/1423513900.db2.gz GZTYUUOAOBFPLP-ZETCQYMHSA-N 0 0 183.259 0.820 10 0 ACAERN C[C@H]([NH2+]C[C@@H](C)c1nnn[n-]1)C1CC1 95246502 1423516160 /nfs/dbraw/zinc/51/61/60/1423516160.db2.gz VAZDRWVQDDSCQF-RQJHMYQMSA-N 0 0 195.270 0.691 10 0 ACAERN CC(C)(C)C(=[NH2+])NCc1nnn[n-]1 62992524 1423518269 /nfs/dbraw/zinc/51/82/69/1423518269.db2.gz ZXCJCVTXEQATQR-UHFFFAOYSA-N 0 0 182.231 0.313 10 0 ACAERN CC(C)[C@H](C)[NH2+]CCc1nnn[n-]1 95115626 1423519551 /nfs/dbraw/zinc/51/95/51/1423519551.db2.gz SNJNVCAXUFNWAZ-ZETCQYMHSA-N 0 0 183.259 0.376 10 0 ACAERN CC(C)[C@@H](C)C[NH2+]CCc1nnn[n-]1 95228946 1423525080 /nfs/dbraw/zinc/52/50/80/1423525080.db2.gz DLKPXTYKYHBNTH-QMMMGPOBSA-N 0 0 197.286 0.624 10 0 ACAERN CC(C)(C)[C@H]1C[C@@H]1Cn1[n-]nnc1=[NH2+] 699885286 1423527869 /nfs/dbraw/zinc/52/78/69/1423527869.db2.gz DBQHIJZGWVAMPZ-RQJHMYQMSA-N 0 0 195.270 0.768 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)C[C@H]2CC[C@@H]1C2 158977743 1423529206 /nfs/dbraw/zinc/52/92/06/1423529206.db2.gz DPXACDLLJLKMAG-SHYZEUOFSA-N 0 0 179.227 0.174 10 0 ACAERN C[N@@H+]1CCCC[C@@H]1CNc1nnn[n-]1 95308684 1423534698 /nfs/dbraw/zinc/53/46/98/1423534698.db2.gz NIXHSRNGLHOQML-SSDOTTSWSA-N 0 0 196.258 0.096 10 0 ACAERN C[C@@H](Nc1nnn[n-]1)c1nccs1 95230831 1423535193 /nfs/dbraw/zinc/53/51/93/1423535193.db2.gz MNFSGULASDILPK-SCSAIBSYSA-N 0 0 196.239 0.829 10 0 ACAERN Cc1[nH]n2nnnc2c1Cl 118493143 1423539622 /nfs/dbraw/zinc/53/96/22/1423539622.db2.gz ZIVLDLPFVRSXJZ-UHFFFAOYSA-N 0 0 157.564 0.414 10 0 ACAERN CC[C@@H](C)[C@@H](C)[NH2+]Cc1nnn[n-]1 44928134 1423540612 /nfs/dbraw/zinc/54/06/12/1423540612.db2.gz QCRCLHGROFSZRB-RNFRBKRXSA-N 0 0 183.259 0.724 10 0 ACAERN C[N@@H+]1CCCC[C@H]1CNc1nnn[n-]1 95308685 1423542112 /nfs/dbraw/zinc/54/21/12/1423542112.db2.gz NIXHSRNGLHOQML-ZETCQYMHSA-N 0 0 196.258 0.096 10 0 ACAERN CO[C@H](C)COc1cc(=O)[nH]c(C)n1 1226510757 764362144 /nfs/dbraw/zinc/36/21/44/764362144.db2.gz PLKUCNSPKVKLDX-ZCFIWIBFSA-N 0 0 198.222 0.904 10 0 ACAERN CCONC(=O)NC1CSC1 1226638335 764365407 /nfs/dbraw/zinc/36/54/07/764365407.db2.gz XGYUWSXWHUOHHJ-UHFFFAOYSA-N 0 0 176.241 0.353 10 0 ACAERN CC[C@@H](C)C[C@H](C[NH3+])c1nnn[n-]1 38523432 1423551108 /nfs/dbraw/zinc/55/11/08/1423551108.db2.gz XZTNSYTXLIHCOV-RNFRBKRXSA-N 0 0 183.259 0.678 10 0 ACAERN [NH3+]Cc1ccc(-c2nnn[n-]2)c(F)c1 95219400 1423552842 /nfs/dbraw/zinc/55/28/42/1423552842.db2.gz QUUPRABZQQGEKX-UHFFFAOYSA-N 0 0 193.185 0.465 10 0 ACAERN C[C@H]1[C@H](C)C[C@H]1[NH2+]Cc1nnn[n-]1 307750575 1423552852 /nfs/dbraw/zinc/55/28/52/1423552852.db2.gz KMTNYBPUBIOKOH-DSYKOEDSSA-N 0 0 181.243 0.334 10 0 ACAERN C[C@H]1CC[C@@]([NH3+])(c2nnn[n-]2)[C@@H](C)C1 222383343 1423553329 /nfs/dbraw/zinc/55/33/29/1423553329.db2.gz RRKDAFQOVJEYKM-ZKWXMUAHSA-N 0 0 195.270 0.810 10 0 ACAERN CC(C)(C)[NH2+]CCc1nnn[n-]1 84442425 1423553666 /nfs/dbraw/zinc/55/36/66/1423553666.db2.gz QVUWUEHTFKMXSP-UHFFFAOYSA-N 0 0 169.232 0.130 10 0 ACAERN CCC[C@@]([NH3+])(CC)c1nnn[n-]1 233315692 1423561137 /nfs/dbraw/zinc/56/11/37/1423561137.db2.gz CMCFKZFMGNFJRM-ZETCQYMHSA-N 0 0 169.232 0.564 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)C1CCCCC1 40397099 1423565350 /nfs/dbraw/zinc/56/53/50/1423565350.db2.gz AYMZZIJOBIMVCJ-ZETCQYMHSA-N 0 0 181.243 0.780 10 0 ACAERN CCCC[N@H+](C)CCc1nnn[n-]1 95289098 1423567547 /nfs/dbraw/zinc/56/75/47/1423567547.db2.gz HTCUEBAKEOODTD-UHFFFAOYSA-N 0 0 183.259 0.474 10 0 ACAERN CCC[C@@H](C)[NH2+]Cc1nnn[n-]1 44927392 1423568812 /nfs/dbraw/zinc/56/88/12/1423568812.db2.gz GTWHSRXIUFRXEC-ZCFIWIBFSA-N 0 0 169.232 0.478 10 0 ACAERN COC(C)(C)C[C@H]([NH3+])c1nnn[n-]1 234641160 1423572638 /nfs/dbraw/zinc/57/26/38/1423572638.db2.gz OTLPITMYXXBHGS-YFKPBYRVSA-N 0 0 185.231 0.015 10 0 ACAERN CC[C@H]1CCC[C@H]1[NH2+]Cc1nnn[n-]1 229634928 1423575450 /nfs/dbraw/zinc/57/54/50/1423575450.db2.gz VSXONVHJZFNEOR-JGVFFNPUSA-N 0 0 195.270 0.868 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)c1ccccc1F 19729444 1423579040 /nfs/dbraw/zinc/57/90/40/1423579040.db2.gz RZPTYPONGSRDAA-ZETCQYMHSA-N 0 0 193.185 0.387 10 0 ACAERN CO[C@H](C)COc1cc(=O)[nH]cn1 1226945177 764397702 /nfs/dbraw/zinc/39/77/02/764397702.db2.gz QGJLXDLVWXXHGG-ZCFIWIBFSA-N 0 0 184.195 0.596 10 0 ACAERN [NH3+][C@@H](c1nnn[n-]1)[C@H]1CCCSC1 307491758 1423584321 /nfs/dbraw/zinc/58/43/21/1423584321.db2.gz IICAQDLJOXLGSW-NTSWFWBYSA-N 0 0 199.283 0.343 10 0 ACAERN CC(C)CC[NH2+]C[C@H](C)c1nnn[n-]1 95246712 1423585521 /nfs/dbraw/zinc/58/55/21/1423585521.db2.gz BLWHEWWGFYWDOU-QMMMGPOBSA-N 0 0 197.286 0.939 10 0 ACAERN C1CC(Sc2nnn[n-]2)CC[NH2+]1 213203304 1423585689 /nfs/dbraw/zinc/58/56/89/1423585689.db2.gz DLAIUYWYTHTUHD-UHFFFAOYSA-N 0 0 185.256 0.044 10 0 ACAERN C[C@@H]1SCC[C@@H]1[NH2+]Cc1nnn[n-]1 235309734 1423586774 /nfs/dbraw/zinc/58/67/74/1423586774.db2.gz HGAINQHHQVJZQN-WDSKDSINSA-N 0 0 199.283 0.183 10 0 ACAERN CCC[N@@H+]1CCC[C@H](c2nnn[n-]2)C1 95278459 1423587136 /nfs/dbraw/zinc/58/71/36/1423587136.db2.gz VNAMQEHKCYEQFH-QMMMGPOBSA-N 0 0 195.270 0.789 10 0 ACAERN C[C@@H](C[NH2+]C1CC1)c1nnn[n-]1 95155363 1423590215 /nfs/dbraw/zinc/59/02/15/1423590215.db2.gz WJQAEKYAMPXUOF-YFKPBYRVSA-N 0 0 167.216 0.055 10 0 ACAERN CCC[NH2+]C[C@@H](C)c1nnn[n-]1 95290821 1423597744 /nfs/dbraw/zinc/59/77/44/1423597744.db2.gz JJEQFNWTADAOJT-ZCFIWIBFSA-N 0 0 169.232 0.303 10 0 ACAERN CC[C@@H](C)[NH2+]C[C@H](C)c1nnn[n-]1 95275692 1423597875 /nfs/dbraw/zinc/59/78/75/1423597875.db2.gz AWGKRMHNBOSHPI-NKWVEPMBSA-N 0 0 183.259 0.691 10 0 ACAERN FC(F)(F)CC[NH2+]Cc1nnn[n-]1 95122315 1423600870 /nfs/dbraw/zinc/60/08/70/1423600870.db2.gz FJBZWKTZIOVUNY-UHFFFAOYSA-N 0 0 195.148 0.242 10 0 ACAERN [NH3+]C[C@@H](c1nnn[n-]1)c1cccs1 71507065 1423607666 /nfs/dbraw/zinc/60/76/66/1423607666.db2.gz BQTKNQCQTQHDBN-RXMQYKEDSA-N 0 0 195.251 0.352 10 0 ACAERN CC[N@@H+]1CCC[C@@H]1c1nnn[n-]1 95280195 1423607824 /nfs/dbraw/zinc/60/78/24/1423607824.db2.gz JUBDRUZHWSYRSL-ZCFIWIBFSA-N 0 0 167.216 0.357 10 0 ACAERN COCCONC(=O)NOC(C)C 1227567584 764433948 /nfs/dbraw/zinc/43/39/48/764433948.db2.gz HGALDQCPAANWSJ-UHFFFAOYSA-N 0 0 192.215 0.204 10 0 ACAERN C[C@H]1CC[C@H]([NH2+]Cc2nnn[n-]2)C1 70643781 1423615655 /nfs/dbraw/zinc/61/56/55/1423615655.db2.gz DTZLTJUBOGFBCM-BQBZGAKWSA-N 0 0 181.243 0.478 10 0 ACAERN [NH3+]C1CCC(c2nn[n-]n2)CC1 82529081 1423617407 /nfs/dbraw/zinc/61/74/07/1423617407.db2.gz HSCRAKZSVKGUTK-UHFFFAOYSA-N 0 0 167.216 0.185 10 0 ACAERN CC[C@H](C)C[C@H](C[NH3+])c1nnn[n-]1 38523433 1423620329 /nfs/dbraw/zinc/62/03/29/1423620329.db2.gz XZTNSYTXLIHCOV-NKWVEPMBSA-N 0 0 183.259 0.678 10 0 ACAERN C[C@H]1CC[C@H]1[NH2+]Cc1nnn[n-]1 306508699 1423620719 /nfs/dbraw/zinc/62/07/19/1423620719.db2.gz IPGDVPAOKFPIMK-NTSWFWBYSA-N 0 0 167.216 0.088 10 0 ACAERN C([NH2+][C@@H]1C[C@H]2CC[C@@H]1C2)c1nnn[n-]1 218515867 1423621981 /nfs/dbraw/zinc/62/19/81/1423621981.db2.gz CWABLMPOIPZWFY-XLPZGREQSA-N 0 0 193.254 0.478 10 0 ACAERN CC(C)C[C@H](C)[NH2+]CCc1nnn[n-]1 95241829 1423628770 /nfs/dbraw/zinc/62/87/70/1423628770.db2.gz ZYEDABLBDJAJJK-QMMMGPOBSA-N 0 0 197.286 0.766 10 0 ACAERN [NH3+][C@@H](c1nnn[n-]1)C1CCCCC1 40397101 1423629001 /nfs/dbraw/zinc/62/90/01/1423629001.db2.gz AYMZZIJOBIMVCJ-SSDOTTSWSA-N 0 0 181.243 0.780 10 0 ACAERN CC[C@H](C)[NH2+]Cc1nnn[n-]1 44927380 1423632042 /nfs/dbraw/zinc/63/20/42/1423632042.db2.gz KBZCBYOZSDKGSU-YFKPBYRVSA-N 0 0 155.205 0.088 10 0 ACAERN C([NH2+][C@@H]1CC[C@@H]2C[C@@H]21)c1nnn[n-]1 306343526 1423633042 /nfs/dbraw/zinc/63/30/42/1423633042.db2.gz MRCCYEGBZBMBGM-DSYKOEDSSA-N 0 0 179.227 0.088 10 0 ACAERN [NH3+]CC1(Cc2nn[n-]n2)CCCCC1 23838 1423634586 /nfs/dbraw/zinc/63/45/86/1423634586.db2.gz OHNKRFQIDUFFNJ-UHFFFAOYSA-N 0 0 195.270 0.651 10 0 ACAERN C[C@@H]([NH2+][C@H]1CCSC1)c1nnn[n-]1 44888789 1423639444 /nfs/dbraw/zinc/63/94/44/1423639444.db2.gz BSSNJXINMGOSFU-RITPCOANSA-N 0 0 199.283 0.356 10 0 ACAERN C[C@@H](C[NH2+][C@H](C)C1CC1)c1nnn[n-]1 95246503 1423639817 /nfs/dbraw/zinc/63/98/17/1423639817.db2.gz VAZDRWVQDDSCQF-NKWVEPMBSA-N 0 0 195.270 0.691 10 0 ACAERN C[C@H](C[NH+]1CCCC1)Nc1nnn[n-]1 95228623 1423639839 /nfs/dbraw/zinc/63/98/39/1423639839.db2.gz YLVLBMANCIKMLS-SSDOTTSWSA-N 0 0 196.258 0.096 10 0 ACAERN C1C[NH2+]CC[C@H](c2nnn[n-]2)C1 95119575 1423639847 /nfs/dbraw/zinc/63/98/47/1423639847.db2.gz UOHZVJHNVJRLSC-ZCFIWIBFSA-N 0 0 167.216 0.057 10 0 ACAERN C1CC[NH+](CCNc2nnn[n-]2)CC1 95125719 1423640820 /nfs/dbraw/zinc/64/08/20/1423640820.db2.gz AVULOVOIVLWMFB-UHFFFAOYSA-N 0 0 196.258 0.098 10 0 ACAERN C[C@H](C[NH2+][C@H](C)C1CC1)c1nnn[n-]1 95246504 1423641212 /nfs/dbraw/zinc/64/12/12/1423641212.db2.gz VAZDRWVQDDSCQF-RNFRBKRXSA-N 0 0 195.270 0.691 10 0 ACAERN C[C@@H]1C[C@@]([NH3+])(c2nnn[n-]2)[C@@H]1C 307365732 1423644770 /nfs/dbraw/zinc/64/47/70/1423644770.db2.gz MFSTXVHYVQQJJW-XAHCXIQSSA-N 0 0 167.216 0.030 10 0 ACAERN CC(C)C1(C[NH2+]Cc2nnn[n-]2)CC1 687534720 1423648024 /nfs/dbraw/zinc/64/80/24/1423648024.db2.gz STUKWUIDMIUBNO-UHFFFAOYSA-N 0 0 195.270 0.726 10 0 ACAERN CCC1(CNC(=O)NOC)COC1 1228525773 764478719 /nfs/dbraw/zinc/47/87/19/764478719.db2.gz GZEXPVYPQBNGED-UHFFFAOYSA-N 0 0 188.227 0.274 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CCCO1)c1nnn[n-]1 95139662 1423651195 /nfs/dbraw/zinc/65/11/95/1423651195.db2.gz VVIUUWJNNWGZRO-NKWVEPMBSA-N 0 0 197.242 0.029 10 0 ACAERN C1=CC[C@@H](C[NH2+]Cc2nnn[n-]2)CC1 44928178 1423651461 /nfs/dbraw/zinc/65/14/61/1423651461.db2.gz GCCRXDJRIMDHKZ-MRVPVSSYSA-N 0 0 193.254 0.646 10 0 ACAERN CC(C)C([NH2+]Cc1nnn[n-]1)C(C)C 308500426 1423653364 /nfs/dbraw/zinc/65/33/64/1423653364.db2.gz VZJRHMOQJDYWHP-UHFFFAOYSA-N 0 0 197.286 0.970 10 0 ACAERN CC[C@@H](C)[NH2+]Cc1nnn[n-]1 44927378 1423653510 /nfs/dbraw/zinc/65/35/10/1423653510.db2.gz KBZCBYOZSDKGSU-RXMQYKEDSA-N 0 0 155.205 0.088 10 0 ACAERN COC(=O)c1cnc(OC2CC2)nc1 1228774599 764485769 /nfs/dbraw/zinc/48/57/69/764485769.db2.gz ZTIVNCWHPBQREY-UHFFFAOYSA-N 0 0 194.190 0.804 10 0 ACAERN C1CCC(CC[NH2+]Cc2nnn[n-]2)C1 95106835 1423664926 /nfs/dbraw/zinc/66/49/26/1423664926.db2.gz LEANHMHLJMVSPG-UHFFFAOYSA-N 0 0 195.270 0.870 10 0 ACAERN CC(C)[C@@H](C)[NH2+]C[C@H](C)c1nnn[n-]1 95246497 1423665367 /nfs/dbraw/zinc/66/53/67/1423665367.db2.gz GBHVWUAKVAJJTK-JGVFFNPUSA-N 0 0 197.286 0.937 10 0 ACAERN C[C@H]1CC[C@@H]([NH2+]CCc2nnn[n-]2)C1 95253673 1423667074 /nfs/dbraw/zinc/66/70/74/1423667074.db2.gz AJXSMAJAFSGBHW-JGVFFNPUSA-N 0 0 195.270 0.520 10 0 ACAERN C[C@H]([NH2+]CCc1nnn[n-]1)[C@H]1C[C@H]1C 321613987 1423669414 /nfs/dbraw/zinc/66/94/14/1423669414.db2.gz ZOSDCFCVMFWTJU-CSMHCCOUSA-N 0 0 195.270 0.376 10 0 ACAERN CC1(C)CC[C@H]1[NH2+]CCc1nnn[n-]1 308449570 1423670190 /nfs/dbraw/zinc/67/01/90/1423670190.db2.gz ASMVCKOJRCUEFG-SSDOTTSWSA-N 0 0 195.270 0.520 10 0 ACAERN c1cc2c(c(-c3nnn[n-]3)c1)C[NH2+]C2 95236084 1423670242 /nfs/dbraw/zinc/67/02/42/1423670242.db2.gz WUKGJAXSZPAPBQ-UHFFFAOYSA-N 0 0 187.206 0.470 10 0 ACAERN CC(=O)[C@@H](C)Oc1c[nH]ccc1=O 1229510591 764503247 /nfs/dbraw/zinc/50/32/47/764503247.db2.gz UYZXMHMYVPAKCT-SSDOTTSWSA-N 0 0 181.191 0.731 10 0 ACAERN CC(=O)[C@H](C)Oc1c[nH]ccc1=O 1229510594 764504426 /nfs/dbraw/zinc/50/44/26/764504426.db2.gz UYZXMHMYVPAKCT-ZETCQYMHSA-N 0 0 181.191 0.731 10 0 ACAERN COC(=O)[C@@H](C)Oc1c[nH]ccc1=O 1229509836 764505639 /nfs/dbraw/zinc/50/56/39/764505639.db2.gz OPBYOWKYJWIIGT-ZCFIWIBFSA-N 0 0 197.190 0.315 10 0 ACAERN O=c1cc[nH]cc1OC1CCOCC1 1229504930 764506412 /nfs/dbraw/zinc/50/64/12/764506412.db2.gz FYPNWPXMEWHMEH-UHFFFAOYSA-N 0 0 195.218 0.933 10 0 ACAERN Cc1cc([C@H]([NH3+])c2nnn[n-]2)cs1 306311784 1423679041 /nfs/dbraw/zinc/67/90/41/1423679041.db2.gz RUFKFGYODWMZSG-LURJTMIESA-N 0 0 195.251 0.618 10 0 ACAERN CC[C@H]1CCC[C@]([NH3+])(c2nnn[n-]2)C1 70563739 1423680449 /nfs/dbraw/zinc/68/04/49/1423680449.db2.gz MYOJPBBVSIQTJK-IONNQARKSA-N 0 0 195.270 0.954 10 0 ACAERN C[C@H]1C[C@@H]([NH2+]Cc2nnn[n-]2)CS1 86935709 1423684100 /nfs/dbraw/zinc/68/41/00/1423684100.db2.gz LZCFWLDJXYMYTQ-NTSWFWBYSA-N 0 0 199.283 0.183 10 0 ACAERN C[N@@H+]1CCC[C@@H](c2nnn[n-]2)C1 95193401 1423684897 /nfs/dbraw/zinc/68/48/97/1423684897.db2.gz DZWDRKXJTRQWHU-ZCFIWIBFSA-N 0 0 167.216 0.009 10 0 ACAERN CCCCC[N@H+](C)Cc1nnn[n-]1 95288749 1423685109 /nfs/dbraw/zinc/68/51/09/1423685109.db2.gz CNYPLSFGWPUVOT-UHFFFAOYSA-N 0 0 183.259 0.822 10 0 ACAERN CC1([C@@H]([NH3+])c2nnn[n-]2)CCCC1 307050652 1423688671 /nfs/dbraw/zinc/68/86/71/1423688671.db2.gz RNPANNNGUINZIM-LURJTMIESA-N 0 0 181.243 0.780 10 0 ACAERN Cn1cc(OC[C@@H]2CCO2)cn1 1231180797 764524469 /nfs/dbraw/zinc/52/44/69/764524469.db2.gz WDCFDHHUBVHZFB-ZETCQYMHSA-N 0 0 168.196 0.588 10 0 ACAERN COC(=O)C[C@@H](C)Oc1cnn(C)c1 1231179046 764524955 /nfs/dbraw/zinc/52/49/55/764524955.db2.gz BPBKFAIOLQJETJ-SSDOTTSWSA-N 0 0 198.222 0.751 10 0 ACAERN CCC(C)(C)[NH2+]Cc1nnn[n-]1 95274086 1423692752 /nfs/dbraw/zinc/69/27/52/1423692752.db2.gz JIJSRZLVWQZJCD-UHFFFAOYSA-N 0 0 169.232 0.478 10 0 ACAERN C[C@@H]1C[C@@H]([NH2+]Cc2nnn[n-]2)CS1 86935708 1423693488 /nfs/dbraw/zinc/69/34/88/1423693488.db2.gz LZCFWLDJXYMYTQ-PHDIDXHHSA-N 0 0 199.283 0.183 10 0 ACAERN C[C@H]([NH2+][C@H]1CCSC1)c1nnn[n-]1 44888788 1423695526 /nfs/dbraw/zinc/69/55/26/1423695526.db2.gz BSSNJXINMGOSFU-WDSKDSINSA-N 0 0 199.283 0.356 10 0 ACAERN Nc1ccc(CN2CC(F)C2)cn1 1232363838 764537072 /nfs/dbraw/zinc/53/70/72/764537072.db2.gz ALEUDNVQIVYNIJ-UHFFFAOYSA-N 0 0 181.214 0.818 10 0 ACAERN C1=C[C@H]2[C@@H]([NH2+]Cc3nnn[n-]3)C[C@H]2C1 70125490 1423701063 /nfs/dbraw/zinc/70/10/63/1423701063.db2.gz VMESNWSIDRSTDK-PRJMDXOYSA-N 0 0 191.238 0.254 10 0 ACAERN c1nscc1CN1CC2(COC2)C1 1232223130 764537742 /nfs/dbraw/zinc/53/77/42/764537742.db2.gz CZBJCTKZGPDOGN-UHFFFAOYSA-N 0 0 196.275 0.975 10 0 ACAERN CCC[N@H+](C)CCc1nnn[n-]1 95290667 1423701248 /nfs/dbraw/zinc/70/12/48/1423701248.db2.gz JGZMPNACYLTXDZ-UHFFFAOYSA-N 0 0 169.232 0.084 10 0 ACAERN CN(Cc1cnsc1)C1COC1 1232226239 764538829 /nfs/dbraw/zinc/53/88/29/764538829.db2.gz BPCWPPCXNABPFR-UHFFFAOYSA-N 0 0 184.264 0.974 10 0 ACAERN CN(Cc1ccns1)C1COC1 1232191872 764539434 /nfs/dbraw/zinc/53/94/34/764539434.db2.gz KZPPMNBJLYGEJM-UHFFFAOYSA-N 0 0 184.264 0.974 10 0 ACAERN COC1CN(Cc2cnsc2)C1 1232224279 764541348 /nfs/dbraw/zinc/54/13/48/764541348.db2.gz JGOILNMBCCKWMA-UHFFFAOYSA-N 0 0 184.264 0.974 10 0 ACAERN C[C@H]([NH2+][C@@H](C)C(C)(C)O)c1nnn[n-]1 83727696 1423704290 /nfs/dbraw/zinc/70/42/90/1423704290.db2.gz ZTBJUIRZHVLRFL-WDSKDSINSA-N 0 0 199.258 0.010 10 0 ACAERN NC(=O)C1CN(Cc2cnsc2)C1 1232230515 764542431 /nfs/dbraw/zinc/54/24/31/764542431.db2.gz LYUZZRXZHUTUIA-UHFFFAOYSA-N 0 0 197.263 0.060 10 0 ACAERN CC[N@@H+]1CCC[C@@H](c2nnn[n-]2)C1 95282728 1423708489 /nfs/dbraw/zinc/70/84/89/1423708489.db2.gz DNLQCWXTSSGIQR-SSDOTTSWSA-N 0 0 181.243 0.399 10 0 ACAERN CN(Cc1ccc(N)nc1)C1COC1 1232368383 764549130 /nfs/dbraw/zinc/54/91/30/764549130.db2.gz 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189.222 0.509 10 0 ACAERN C[C@H]1CCC[C@H]1[NH2+]Cc1nnn[n-]1 83391018 1423756480 /nfs/dbraw/zinc/75/64/80/1423756480.db2.gz BGWKATUNVGYSER-NKWVEPMBSA-N 0 0 181.243 0.478 10 0 ACAERN Cc1ncn(C)c1CN1CC(=O)C1 1235553908 764601531 /nfs/dbraw/zinc/60/15/31/764601531.db2.gz VDBREIGPESGPHP-UHFFFAOYSA-N 0 0 179.223 0.113 10 0 ACAERN Cc1ncn(C)c1CN1CCC(=O)C1 1235552872 764601640 /nfs/dbraw/zinc/60/16/40/764601640.db2.gz MAMQUWZLRQIRIG-UHFFFAOYSA-N 0 0 193.250 0.503 10 0 ACAERN Cc1ncn(C)c1CN1CC(F)C1 1235541208 764602326 /nfs/dbraw/zinc/60/23/26/764602326.db2.gz RHTFUSBEMREDSZ-UHFFFAOYSA-N 0 0 183.230 0.882 10 0 ACAERN CC(=O)CN(C)Cc1c(C)ncn1C 1235538097 764602367 /nfs/dbraw/zinc/60/23/67/764602367.db2.gz LHFMPBTWSXOTFV-UHFFFAOYSA-N 0 0 195.266 0.749 10 0 ACAERN COCCN(C)Cc1c(C)ncn1C 1235540385 764602490 /nfs/dbraw/zinc/60/24/90/764602490.db2.gz LGMZNSZFCSZDKK-UHFFFAOYSA-N 0 0 197.282 0.807 10 0 ACAERN Cc1ncn(C)c1CN1CC(CO)C1 1235540275 764602926 /nfs/dbraw/zinc/60/29/26/764602926.db2.gz BMPBWWBXSGZJEW-UHFFFAOYSA-N 0 0 195.266 0.153 10 0 ACAERN Cc1ncn(C)c1CN1CC(C)(O)C1 1235541694 764603237 /nfs/dbraw/zinc/60/32/37/764603237.db2.gz WWTGORGETSIWLS-UHFFFAOYSA-N 0 0 195.266 0.295 10 0 ACAERN Cc1ncn(C)c1CN1CCOCC1 1235541753 764603900 /nfs/dbraw/zinc/60/39/00/764603900.db2.gz XEYHNTMWYHXNKE-UHFFFAOYSA-N 0 0 195.266 0.561 10 0 ACAERN COC1CN(Cc2c(C)ncn2C)C1 1235540370 764604012 /nfs/dbraw/zinc/60/40/12/764604012.db2.gz KOFZWYIXOPWDQZ-UHFFFAOYSA-N 0 0 195.266 0.559 10 0 ACAERN Cc1ncn(C)c1CN(C)C1COC1 1235545135 764604372 /nfs/dbraw/zinc/60/43/72/764604372.db2.gz WYADDJFQJSEMIZ-UHFFFAOYSA-N 0 0 195.266 0.559 10 0 ACAERN Cc1ncn(C)c1CN1CCCO1 1235540213 764604438 /nfs/dbraw/zinc/60/44/38/764604438.db2.gz IYSYJTKWGRFJCV-UHFFFAOYSA-N 0 0 181.239 0.866 10 0 ACAERN CC[C@H](C)C[C@@H](C[NH3+])c1nnn[n-]1 38523431 1423761989 /nfs/dbraw/zinc/76/19/89/1423761989.db2.gz XZTNSYTXLIHCOV-BQBZGAKWSA-N 0 0 183.259 0.678 10 0 ACAERN C[C@H]1CC[C@@H]([NH2+]Cc2nnn[n-]2)C1 70643784 1423767520 /nfs/dbraw/zinc/76/75/20/1423767520.db2.gz DTZLTJUBOGFBCM-NKWVEPMBSA-N 0 0 181.243 0.478 10 0 ACAERN CC[C@@]([NH3+])(c1nnn[n-]1)[C@@H]1CC1(C)C 307719229 1423767743 /nfs/dbraw/zinc/76/77/43/1423767743.db2.gz QUMXKCXQJBYPDD-MUWHJKNJSA-N 0 0 195.270 0.810 10 0 ACAERN CSCCC[NH2+]Cc1nnn[n-]1 44928253 1423768674 /nfs/dbraw/zinc/76/86/74/1423768674.db2.gz WOUZRWQQGUFWBI-UHFFFAOYSA-N 0 0 187.272 0.042 10 0 ACAERN C[C@@H]1CC[C@H]1[NH2+]Cc1nnn[n-]1 306508700 1423771356 /nfs/dbraw/zinc/77/13/56/1423771356.db2.gz IPGDVPAOKFPIMK-PHDIDXHHSA-N 0 0 167.216 0.088 10 0 ACAERN C1CCC(C[NH2+]Cc2nnn[n-]2)CC1 44927790 1423773464 /nfs/dbraw/zinc/77/34/64/1423773464.db2.gz NIQXVOJOOUZLQM-UHFFFAOYSA-N 0 0 195.270 0.870 10 0 ACAERN CCSCC[C@@H]([NH3+])c1nnn[n-]1 95282424 1423775233 /nfs/dbraw/zinc/77/52/33/1423775233.db2.gz GSFZEFBVVQIKOP-RXMQYKEDSA-N 0 0 187.272 0.343 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CCC[C@@H]2C[C@@H]21 306598398 1423776571 /nfs/dbraw/zinc/77/65/71/1423776571.db2.gz XPKAZEQTEMPNLA-GKROBHDKSA-N 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/nfs/dbraw/zinc/78/58/86/1423785886.db2.gz BZZCUFXBEQTMAE-UHFFFAOYSA-N 0 0 183.259 0.522 10 0 ACAERN CC[C@@H](C)[C@H]([NH3+])c1nnn[n-]1 41050607 1423789107 /nfs/dbraw/zinc/78/91/07/1423789107.db2.gz MBPGSKUSSWDBFL-UHNVWZDZSA-N 0 0 155.205 0.246 10 0 in-vitro ACAERN Cc1ncncc1CN(C)CCO 1236258965 764642052 /nfs/dbraw/zinc/64/20/52/764642052.db2.gz KVKNZAPDJCACKT-UHFFFAOYSA-N 0 0 181.239 0.209 10 0 ACAERN C1CCC(C[NH2+]CCc2nnn[n-]2)C1 95107250 1423792734 /nfs/dbraw/zinc/79/27/34/1423792734.db2.gz YDTKGRCUIRTJGD-UHFFFAOYSA-N 0 0 195.270 0.522 10 0 ACAERN CN(CCO)Cc1ncco1 1236256035 764643260 /nfs/dbraw/zinc/64/32/60/764643260.db2.gz WVTVEPUDASCCIE-UHFFFAOYSA-N 0 0 156.185 0.099 10 0 ACAERN C[C@@H]([NH2+]C[C@H]1CCCO1)c1nnn[n-]1 95139664 1423793784 /nfs/dbraw/zinc/79/37/84/1423793784.db2.gz VVIUUWJNNWGZRO-RNFRBKRXSA-N 0 0 197.242 0.029 10 0 ACAERN C[C@H]1CC(C)(C)C[C@@]1([NH3+])c1nnn[n-]1 235559821 1423796172 /nfs/dbraw/zinc/79/61/72/1423796172.db2.gz PGMIVJZVIODADT-RCOVLWMOSA-N 0 0 195.270 0.810 10 0 ACAERN Cc1sccc1[C@@H]([NH3+])c1nnn[n-]1 306162242 1423802462 /nfs/dbraw/zinc/80/24/62/1423802462.db2.gz SEJLSIIMMOSIQV-ZCFIWIBFSA-N 0 0 195.251 0.618 10 0 ACAERN CC[C@H]1CCC[C@@]([NH3+])(c2nnn[n-]2)C1 70563741 1423804447 /nfs/dbraw/zinc/80/44/47/1423804447.db2.gz MYOJPBBVSIQTJK-CBAPKCEASA-N 0 0 195.270 0.954 10 0 ACAERN Cc1nc2c(s1)CN(CCO)C2 1236422991 764656662 /nfs/dbraw/zinc/65/66/62/764656662.db2.gz LIPAMUYXHCDZQK-UHFFFAOYSA-N 0 0 184.264 0.759 10 0 ACAERN CC[C@@H]([NH2+]Cc1nnn[n-]1)C1CCC1 322390542 1423805728 /nfs/dbraw/zinc/80/57/28/1423805728.db2.gz OGWCKSLJOFJUOE-MRVPVSSYSA-N 0 0 195.270 0.868 10 0 ACAERN OCCCCN1CCn2nccc2C1 1236434031 764661011 /nfs/dbraw/zinc/66/10/11/764661011.db2.gz NEQZLPOTCGUDGR-UHFFFAOYSA-N 0 0 195.266 0.471 10 0 ACAERN Nc1cnc(-c2cncc(O)c2)nc1 1236581617 764663255 /nfs/dbraw/zinc/66/32/55/764663255.db2.gz DYKHAMAZSIZTSU-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN C[C@H]([NH2+]Cc1nnn[n-]1)C1(C)CC1 44928385 1423820809 /nfs/dbraw/zinc/82/08/09/1423820809.db2.gz SCZLHOODXWPUHO-LURJTMIESA-N 0 0 181.243 0.478 10 0 ACAERN CCc1nc(C)cn1Cc1nn[n-]n1 95177151 1423824247 /nfs/dbraw/zinc/82/42/47/1423824247.db2.gz CCTIKBLBTZINBK-UHFFFAOYSA-N 0 0 192.226 0.315 10 0 ACAERN [NH3+]Cc1ccc(Cc2nnn[n-]2)cc1 82636236 1423825380 /nfs/dbraw/zinc/82/53/80/1423825380.db2.gz UBTZBCLYRWTIGD-UHFFFAOYSA-N 0 0 189.222 0.249 10 0 ACAERN CN(Cc1ccon1)Cc1nc[nH]n1 1237602600 764681930 /nfs/dbraw/zinc/68/19/30/764681930.db2.gz VJVAXZVONLXCCF-UHFFFAOYSA-N 0 0 193.210 0.425 10 0 ACAERN CC[C@@H](C)C[NH2+]Cc1nnn[n-]1 44928260 1423826656 /nfs/dbraw/zinc/82/66/56/1423826656.db2.gz RQXKEXHWTYTBPO-ZCFIWIBFSA-N 0 0 169.232 0.335 10 0 ACAERN F[C@@H]1CN(Cc2nc[nH]n2)C[C@H]1F 1237602372 764682616 /nfs/dbraw/zinc/68/26/16/764682616.db2.gz UNABXKNFQGPZFF-PHDIDXHHSA-N 0 0 188.181 0.297 10 0 ACAERN c1nc(CN2CCC3(CC3)C2)n[nH]1 1237598944 764683089 /nfs/dbraw/zinc/68/30/89/764683089.db2.gz GESVUIOKTBDXTA-UHFFFAOYSA-N 0 0 178.239 0.791 10 0 ACAERN c1nc(CN2CC3(CCCO3)C2)n[nH]1 1237601375 764683110 /nfs/dbraw/zinc/68/31/10/764683110.db2.gz KZTQWPPRPCCCGN-UHFFFAOYSA-N 0 0 194.238 0.170 10 0 ACAERN C[C@@H]1CN(Cc2nc[nH]n2)C[C@@H](C)O1 1237601632 764684069 /nfs/dbraw/zinc/68/40/69/764684069.db2.gz IEXWYKBYNZQCTF-HTQZYQBOSA-N 0 0 196.254 0.414 10 0 ACAERN CC1(F)CN(Cc2nc[nH]n2)C1 1237602278 764684330 /nfs/dbraw/zinc/68/43/30/764684330.db2.gz RMYIUXGKBSZDKS-UHFFFAOYSA-N 0 0 170.191 0.349 10 0 ACAERN C[C@H]1CCN1Cc1nc[nH]n1 1237602143 764684532 /nfs/dbraw/zinc/68/45/32/764684532.db2.gz QIUPEYMWZLEOKS-LURJTMIESA-N 0 0 152.201 0.399 10 0 ACAERN CC1(C)CN(Cc2nc[nH]n2)C1 1237600673 764685008 /nfs/dbraw/zinc/68/50/08/764685008.db2.gz AACHYHANPACWEP-UHFFFAOYSA-N 0 0 166.228 0.647 10 0 ACAERN c1nc(CN2CC3(CCC3)C2)n[nH]1 1237601658 764685161 /nfs/dbraw/zinc/68/51/61/764685161.db2.gz MSHZHZTUZBVVPE-UHFFFAOYSA-N 0 0 178.239 0.791 10 0 ACAERN F[C@H]1CN(Cc2nc[nH]n2)C[C@H]1F 1237602365 764686522 /nfs/dbraw/zinc/68/65/22/764686522.db2.gz UNABXKNFQGPZFF-OLQVQODUSA-N 0 0 188.181 0.297 10 0 ACAERN CCn1cncc1CN(C)C1COC1 1237591370 764687086 /nfs/dbraw/zinc/68/70/86/764687086.db2.gz VJZLQHHFZZFEGE-UHFFFAOYSA-N 0 0 195.266 0.734 10 0 ACAERN CC[C@H](C)C[NH2+]CCc1nnn[n-]1 95274755 1423831301 /nfs/dbraw/zinc/83/13/01/1423831301.db2.gz ABFNIOBAWQSRMF-ZETCQYMHSA-N 0 0 183.259 0.378 10 0 ACAERN CC1CN(Cc2nc[nH]n2)C1 1237598299 764687958 /nfs/dbraw/zinc/68/79/58/764687958.db2.gz BPQTWQVHKDGJMS-UHFFFAOYSA-N 0 0 152.201 0.256 10 0 ACAERN FC1(F)CN(Cc2nc[nH]n2)C1 1237600889 764688267 /nfs/dbraw/zinc/68/82/67/764688267.db2.gz CJXGPKLYZONCKI-UHFFFAOYSA-N 0 0 174.154 0.256 10 0 ACAERN COC1(C)CN(Cc2nc[nH]n2)C1 1237602402 764688447 /nfs/dbraw/zinc/68/84/47/764688447.db2.gz VEUSKBDOXTUVFW-UHFFFAOYSA-N 0 0 182.227 0.025 10 0 ACAERN c1nc(CN2CC3(CCOC3)C2)n[nH]1 1237601475 764689626 /nfs/dbraw/zinc/68/96/26/764689626.db2.gz GPJSFZGNSYGGSB-UHFFFAOYSA-N 0 0 194.238 0.027 10 0 ACAERN C1=CCN(Cc2nc[nH]n2)C1 1237602341 764690300 /nfs/dbraw/zinc/69/03/00/764690300.db2.gz SZUHWGWPFRGFQR-UHFFFAOYSA-N 0 0 150.185 0.177 10 0 ACAERN CCOC1CN(Cc2nc[nH]n2)C1 1237599083 764690535 /nfs/dbraw/zinc/69/05/35/764690535.db2.gz GXYHYJKVJKWVCW-UHFFFAOYSA-N 0 0 182.227 0.025 10 0 ACAERN C[C@@H]1CCN1Cc1nc[nH]n1 1237602145 764690625 /nfs/dbraw/zinc/69/06/25/764690625.db2.gz QIUPEYMWZLEOKS-ZCFIWIBFSA-N 0 0 152.201 0.399 10 0 ACAERN c1nc(CN2C[C@@H]3CC[C@H](C2)O3)n[nH]1 1237601765 764690764 /nfs/dbraw/zinc/69/07/64/764690764.db2.gz NFELPGAIQIOZBD-OCAPTIKFSA-N 0 0 194.238 0.168 10 0 ACAERN C[C@@H]1C[C@@H](F)CN1Cc1nc[nH]n1 1237602405 764690722 /nfs/dbraw/zinc/69/07/22/764690722.db2.gz VJOQEMQENRECRW-RNFRBKRXSA-N 0 0 184.218 0.737 10 0 ACAERN FC1(C2CC2)CN(Cc2nc[nH]n2)C1 1237602304 764690823 /nfs/dbraw/zinc/69/08/23/764690823.db2.gz SBFIQOJYASFWKX-UHFFFAOYSA-N 0 0 196.229 0.739 10 0 ACAERN c1nc(CN2C[C@@H]3CCO[C@@H]3C2)n[nH]1 1237602248 764691627 /nfs/dbraw/zinc/69/16/27/764691627.db2.gz QQZZMKCACBAMPV-JGVFFNPUSA-N 0 0 194.238 0.025 10 0 ACAERN C[C@H]1CN(Cc2nc[nH]n2)C[C@H](C)O1 1237601637 764693071 /nfs/dbraw/zinc/69/30/71/764693071.db2.gz IEXWYKBYNZQCTF-YUMQZZPRSA-N 0 0 196.254 0.414 10 0 ACAERN C[C@@H]1C[C@H](F)CN1Cc1nc[nH]n1 1237602406 764693476 /nfs/dbraw/zinc/69/34/76/764693476.db2.gz VJOQEMQENRECRW-RQJHMYQMSA-N 0 0 184.218 0.737 10 0 ACAERN c1nc(CN2CCC3(COC3)C2)n[nH]1 1237598701 764693513 /nfs/dbraw/zinc/69/35/13/764693513.db2.gz DXPLBDLAZCFZBN-UHFFFAOYSA-N 0 0 194.238 0.027 10 0 ACAERN C[C@@H]1CN(Cc2nc[nH]n2)C[C@@H]1F 1237601321 764694130 /nfs/dbraw/zinc/69/41/30/764694130.db2.gz JZKBYCYRPCIATI-RQJHMYQMSA-N 0 0 184.218 0.595 10 0 ACAERN CCCC(=[NH2+])NCc1nnn[n-]1 62992521 1423835907 /nfs/dbraw/zinc/83/59/07/1423835907.db2.gz ZDFICQVMOUEHSF-UHFFFAOYSA-N 0 0 168.204 0.067 10 0 ACAERN Cc1ccsc1[C@H]([NH3+])c1nnn[n-]1 41675088 1423837532 /nfs/dbraw/zinc/83/75/32/1423837532.db2.gz WBAOBJPHCJFDEI-YFKPBYRVSA-N 0 0 195.251 0.618 10 0 ACAERN FC(F)C1CN(Cc2nc[nH]n2)C1 1237603128 764697753 /nfs/dbraw/zinc/69/77/53/764697753.db2.gz IGVQSXLESQDRLI-UHFFFAOYSA-N 0 0 188.181 0.502 10 0 ACAERN CN(Cc1nc[nH]n1)C1(C)COC1 1237609563 764699519 /nfs/dbraw/zinc/69/95/19/764699519.db2.gz YMQFKNKIFFMSJE-UHFFFAOYSA-N 0 0 182.227 0.025 10 0 ACAERN c1nc(CN2CC3(CSC3)C2)n[nH]1 1237610235 764699730 /nfs/dbraw/zinc/69/97/30/764699730.db2.gz GGRGRHYLCWMJDH-UHFFFAOYSA-N 0 0 196.279 0.354 10 0 ACAERN COCCN(Cc1nc[nH]n1)C(C)C 1237607313 764700101 /nfs/dbraw/zinc/70/01/01/764700101.db2.gz WFXBDCBCZNZALQ-UHFFFAOYSA-N 0 0 198.270 0.662 10 0 ACAERN C[C@@H]1CCN(Cc2nc[nH]n2)C[C@H]1F 1237602867 764700498 /nfs/dbraw/zinc/70/04/98/764700498.db2.gz ZUJFTKVUKIKBDV-HTQZYQBOSA-N 0 0 198.245 0.985 10 0 ACAERN c1nc(CN2CCC2)n[nH]1 1237603580 764701017 /nfs/dbraw/zinc/70/10/17/764701017.db2.gz TXIMKYDEKWPROJ-UHFFFAOYSA-N 0 0 138.174 0.010 10 0 ACAERN [NH2+]=c1nn[n-]n1C1CC(C2CC2)C1 642875029 1423842149 /nfs/dbraw/zinc/84/21/49/1423842149.db2.gz FZMZYVIRNFIXDH-UHFFFAOYSA-N 0 0 179.227 0.447 10 0 ACAERN c1nc(CN2CCOC3(CC3)C2)n[nH]1 1237610777 764701504 /nfs/dbraw/zinc/70/15/04/764701504.db2.gz JTPWSECHODKXAL-UHFFFAOYSA-N 0 0 194.238 0.170 10 0 ACAERN CC(C)[N@H+](C)[C@H](C)c1nnn[n-]1 95137161 1423842728 /nfs/dbraw/zinc/84/27/28/1423842728.db2.gz GQMCIJRWVAPMQN-ZCFIWIBFSA-N 0 0 169.232 0.601 10 0 ACAERN FC[C@H]1CCCN1Cc1nc[nH]n1 1237603978 764703573 /nfs/dbraw/zinc/70/35/73/764703573.db2.gz KSHZZHDDZNDQJF-SSDOTTSWSA-N 0 0 184.218 0.739 10 0 ACAERN CCO[C@@H]1CCN(Cc2nc[nH]n2)C1 1237610318 764703660 /nfs/dbraw/zinc/70/36/60/764703660.db2.gz HZMXRVLZMRAWNH-MRVPVSSYSA-N 0 0 196.254 0.416 10 0 ACAERN CC(C)OC1CN(Cc2nc[nH]n2)C1 1237607507 764704380 /nfs/dbraw/zinc/70/43/80/764704380.db2.gz ADEHPDWEMSUXBE-UHFFFAOYSA-N 0 0 196.254 0.414 10 0 ACAERN CCCN(CCOC)Cc1nc[nH]n1 1237602940 764704416 /nfs/dbraw/zinc/70/44/16/764704416.db2.gz NQDBQGFIJKRROZ-UHFFFAOYSA-N 0 0 198.270 0.663 10 0 ACAERN c1nc(CN2CCCCO2)n[nH]1 1237602878 764704736 /nfs/dbraw/zinc/70/47/36/764704736.db2.gz ZZWCSUPEVGBCSO-UHFFFAOYSA-N 0 0 168.200 0.332 10 0 ACAERN CCCOC1CN(Cc2nc[nH]n2)C1 1237606752 764705195 /nfs/dbraw/zinc/70/51/95/764705195.db2.gz RILIVAUDWFRFHP-UHFFFAOYSA-N 0 0 196.254 0.416 10 0 ACAERN c1nc(CN2CC[C@]23CCOC3)n[nH]1 1237610968 764705382 /nfs/dbraw/zinc/70/53/82/764705382.db2.gz LKYGXVHWVSRWTJ-SECBINFHSA-N 0 0 194.238 0.170 10 0 ACAERN c1nc(CN2CC[C@@]23CCOC3)n[nH]1 1237610971 764706152 /nfs/dbraw/zinc/70/61/52/764706152.db2.gz LKYGXVHWVSRWTJ-VIFPVBQESA-N 0 0 194.238 0.170 10 0 ACAERN CC(C)[NH2+]C[C@@H](C)c1nnn[n-]1 95246499 1423847741 /nfs/dbraw/zinc/84/77/41/1423847741.db2.gz XDDJQJAQHZXMDQ-ZCFIWIBFSA-N 0 0 169.232 0.301 10 0 ACAERN CC1(C)CCC[C@@]([NH3+])(c2nnn[n-]2)C1 70629179 1423851189 /nfs/dbraw/zinc/85/11/89/1423851189.db2.gz IDRDHQJEINLLKK-VIFPVBQESA-N 0 0 195.270 0.954 10 0 ACAERN [NH3+]C1(c2nnn[n-]2)CC2CCC1C2 226507134 1423854484 /nfs/dbraw/zinc/85/44/84/1423854484.db2.gz DPXACDLLJLKMAG-BBVRLYRLSA-N 0 0 179.227 0.174 10 0 ACAERN Cc1ncncc1CN1CCC1 1238169257 764719071 /nfs/dbraw/zinc/71/90/71/764719071.db2.gz WZEPHDRRAINUBU-UHFFFAOYSA-N 0 0 163.224 0.991 10 0 ACAERN Cc1ncncc1CN(C)C1COC1 1238163060 764722471 /nfs/dbraw/zinc/72/24/71/764722471.db2.gz CFUWGCJRLZFKSS-UHFFFAOYSA-N 0 0 193.250 0.616 10 0 ACAERN Cc1ncncc1CN1CCC(=O)C1 1238171032 764722535 /nfs/dbraw/zinc/72/25/35/764722535.db2.gz SPBQPQGTLJCSGY-UHFFFAOYSA-N 0 0 191.234 0.560 10 0 ACAERN C1CC[NH+](CCCc2nnn[n-]2)CC1 95127822 1423861554 /nfs/dbraw/zinc/86/15/54/1423861554.db2.gz OTAZJAVDSXFRHT-UHFFFAOYSA-N 0 0 195.270 0.618 10 0 ACAERN COCCN(C)Cc1cncnc1C 1238169263 764723599 /nfs/dbraw/zinc/72/35/99/764723599.db2.gz WZEWZHQTHIQTJY-UHFFFAOYSA-N 0 0 195.266 0.863 10 0 ACAERN Cc1ncncc1CN1CC(F)C1 1238163275 764723664 /nfs/dbraw/zinc/72/36/64/764723664.db2.gz FPBIKOKGHSPJAL-UHFFFAOYSA-N 0 0 181.214 0.939 10 0 ACAERN COC1CN(Cc2cncnc2C)C1 1238162396 764724242 /nfs/dbraw/zinc/72/42/42/764724242.db2.gz AFMRHPDOXXWAOI-UHFFFAOYSA-N 0 0 193.250 0.616 10 0 ACAERN CC[C@H](C)[C@@H](C)[NH2+]Cc1nnn[n-]1 44928135 1423862567 /nfs/dbraw/zinc/86/25/67/1423862567.db2.gz QCRCLHGROFSZRB-NKWVEPMBSA-N 0 0 183.259 0.724 10 0 ACAERN CC(C)(C)C[NH2+]CCCc1nnn[n-]1 95204719 1423862701 /nfs/dbraw/zinc/86/27/01/1423862701.db2.gz ARSBFMASBIUCQA-UHFFFAOYSA-N 0 0 197.286 0.768 10 0 ACAERN Cc1ncncc1CN1CCCO1 1238165111 764724290 /nfs/dbraw/zinc/72/42/90/764724290.db2.gz RDFOBMKDJKIFFW-UHFFFAOYSA-N 0 0 179.223 0.922 10 0 ACAERN CC(=O)CN(C)Cc1cncnc1C 1238166191 764724589 /nfs/dbraw/zinc/72/45/89/764724589.db2.gz WNMBUAYOBOLBGF-UHFFFAOYSA-N 0 0 193.250 0.806 10 0 ACAERN C[C@@H](CNc1nnn[n-]1)[NH+]1CCCC1 693691806 1423862985 /nfs/dbraw/zinc/86/29/85/1423862985.db2.gz JYBWFTMLQYQLPI-ZETCQYMHSA-N 0 0 196.258 0.096 10 0 ACAERN Cc1ncncc1CN1CC(=O)C1 1238163096 764726190 /nfs/dbraw/zinc/72/61/90/764726190.db2.gz DDBGWCRSVRKKNO-UHFFFAOYSA-N 0 0 177.207 0.170 10 0 ACAERN Cc1ncncc1CN1CC(C)(O)C1 1238164632 764726770 /nfs/dbraw/zinc/72/67/70/764726770.db2.gz MSURDKHVNJDHIG-UHFFFAOYSA-N 0 0 193.250 0.352 10 0 ACAERN Cc1ncncc1CN1CC(CO)C1 1238171474 764727155 /nfs/dbraw/zinc/72/71/55/764727155.db2.gz WSOGLCWILZZDAH-UHFFFAOYSA-N 0 0 193.250 0.209 10 0 ACAERN CC[C@H](C)[NH2+][C@H](C)c1nnn[n-]1 44887733 1423867507 /nfs/dbraw/zinc/86/75/07/1423867507.db2.gz WBFHATMSSFALFY-NTSWFWBYSA-N 0 0 169.232 0.649 10 0 ACAERN CC(C)CCC[NH2+]Cc1nnn[n-]1 95206789 1423868039 /nfs/dbraw/zinc/86/80/39/1423868039.db2.gz XIWHPGPWUSGUBL-UHFFFAOYSA-N 0 0 183.259 0.726 10 0 ACAERN C[C@H](CC1CCC1)[NH2+]Cc1nnn[n-]1 229694059 1423869023 /nfs/dbraw/zinc/86/90/23/1423869023.db2.gz NKRNBEGIZAXYIU-SSDOTTSWSA-N 0 0 195.270 0.868 10 0 ACAERN C[C@@H]1CC[C@@]([NH3+])(c2nnn[n-]2)C[C@H]1C 251762174 1423873793 /nfs/dbraw/zinc/87/37/93/1423873793.db2.gz KGFIKQZJVZIAKG-BHNWBGBOSA-N 0 0 195.270 0.810 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CC2CCC1CC2 306756940 1423875253 /nfs/dbraw/zinc/87/52/53/1423875253.db2.gz RXUZJJDBTOIDCT-QXUHLLMWSA-N 0 0 193.254 0.564 10 0 ACAERN CC(C)C[C@H](C)[C@@H]([NH3+])c1nnn[n-]1 301003622 1423876707 /nfs/dbraw/zinc/87/67/07/1423876707.db2.gz XMKZEUDDCNTGRI-NKWVEPMBSA-N 0 0 183.259 0.882 10 0 ACAERN C1CC(C[NH2+]Cc2nnn[n-]2)C1 87584649 1423881287 /nfs/dbraw/zinc/88/12/87/1423881287.db2.gz KBZBWVJNSHACIP-UHFFFAOYSA-N 0 0 167.216 0.089 10 0 ACAERN Cc1cc(NCc2nnn[n-]2)cc[nH+]1 229565732 1423888217 /nfs/dbraw/zinc/88/82/17/1423888217.db2.gz XDCZCQCFVPAHEW-UHFFFAOYSA-N 0 0 190.210 0.515 10 0 ACAERN C[C@H](Nc1[nH+]ccn1C)c1nnn[n-]1 50606612 1423888481 /nfs/dbraw/zinc/88/84/81/1423888481.db2.gz BTRWVLAMFCZYMH-YFKPBYRVSA-N 0 0 193.214 0.106 10 0 ACAERN CC1(C)C[C@@H]1[C@](C)([NH3+])c1nnn[n-]1 306860772 1423889974 /nfs/dbraw/zinc/88/99/74/1423889974.db2.gz GKWDASOZUMFFOD-XNCJUZBTSA-N 0 0 181.243 0.420 10 0 ACAERN [NH3+]C1(c2nnn[n-]2)CCCCC1 40397326 1423895846 /nfs/dbraw/zinc/89/58/46/1423895846.db2.gz IGQNWIFTUUZURC-UHFFFAOYSA-N 0 0 167.216 0.318 10 0 ACAERN CC[C@@H]([NH3+])CSCc1nn[n-]n1 308037421 1423897933 /nfs/dbraw/zinc/89/79/33/1423897933.db2.gz LJSSBPJERBWIEW-RXMQYKEDSA-N 0 0 187.272 0.170 10 0 ACAERN C[C@@H](C[NH2+]CC(C)(C)C)c1nnn[n-]1 95246635 1423898735 /nfs/dbraw/zinc/89/87/35/1423898735.db2.gz XGRPOTTVUZNYBS-ZETCQYMHSA-N 0 0 197.286 0.939 10 0 ACAERN CC(C)(C)CC[NH2+]CCc1nnn[n-]1 95196516 1423899315 /nfs/dbraw/zinc/89/93/15/1423899315.db2.gz FKSXAXGSTBWWEK-UHFFFAOYSA-N 0 0 197.286 0.768 10 0 ACAERN [NH3+][C@H](c1ccsc1)c1nnn[n-]1 40397041 1423900875 /nfs/dbraw/zinc/90/08/75/1423900875.db2.gz YZIRNSSTWMJCEY-RXMQYKEDSA-N 0 0 181.224 0.309 10 0 ACAERN Cc1cc([C@@H]([NH3+])c2nnn[n-]2)cs1 306311786 1423904579 /nfs/dbraw/zinc/90/45/79/1423904579.db2.gz RUFKFGYODWMZSG-ZCFIWIBFSA-N 0 0 195.251 0.618 10 0 ACAERN CC(C)[N@H+](C)CCc1nnn[n-]1 95151283 1423905037 /nfs/dbraw/zinc/90/50/37/1423905037.db2.gz RMUOLIWGUWHNOF-UHFFFAOYSA-N 0 0 169.232 0.082 10 0 ACAERN C[C@@]1([C@H]([NH3+])c2nnn[n-]2)CCCS1 306645194 1423906229 /nfs/dbraw/zinc/90/62/29/1423906229.db2.gz BGPHHLWNRINPDD-VDTYLAMSSA-N 0 0 199.283 0.485 10 0 ACAERN CC[C@@H](C)[C@@H]([NH3+])c1nnn[n-]1 41050608 1423910180 /nfs/dbraw/zinc/91/01/80/1423910180.db2.gz MBPGSKUSSWDBFL-RFZPGFLSSA-N 0 0 155.205 0.246 10 0 in-vitro ACAERN C[C@]1([C@@H]([NH3+])c2nnn[n-]2)CCCS1 306645173 1423911478 /nfs/dbraw/zinc/91/14/78/1423911478.db2.gz BGPHHLWNRINPDD-CAHLUQPWSA-N 0 0 199.283 0.485 10 0 ACAERN CC(C)[N@@H+]1CC[C@H](c2nnn[n-]2)C1 95208025 1423911938 /nfs/dbraw/zinc/91/19/38/1423911938.db2.gz MZSBVNIWZZDBOC-ZETCQYMHSA-N 0 0 181.243 0.397 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](C)[NH2+]Cc1nnn[n-]1 322143566 1423915982 /nfs/dbraw/zinc/91/59/82/1423915982.db2.gz HESCTAROYCNYNN-FSDSQADBSA-N 0 0 181.243 0.334 10 0 ACAERN CC[C@@H]([NH2+]CCc1nnn[n-]1)C(C)C 95273712 1423918279 /nfs/dbraw/zinc/91/82/79/1423918279.db2.gz QWSKTTQIOIPDHV-MRVPVSSYSA-N 0 0 197.286 0.766 10 0 ACAERN CCC(CC)[C@@H]([NH3+])c1nnn[n-]1 41049974 1423919052 /nfs/dbraw/zinc/91/90/52/1423919052.db2.gz PAOXLQMFXOTSTP-ZCFIWIBFSA-N 0 0 169.232 0.636 10 0 ACAERN CC[C@H]([NH2+]Cc1nnn[n-]1)[C@H]1C[C@H]1C 321027655 1423922563 /nfs/dbraw/zinc/92/25/63/1423922563.db2.gz CIKMXVLKSQIZNF-CSMHCCOUSA-N 0 0 195.270 0.724 10 0 ACAERN COC[C@H](C)C[NH2+][C@H](C)c1nnn[n-]1 95244613 1423924813 /nfs/dbraw/zinc/92/48/13/1423924813.db2.gz HBFCFAKXZRBAFA-RNFRBKRXSA-N 0 0 199.258 0.133 10 0 ACAERN C[C@H](CSc1nnn[n-]1)[NH+](C)C 308056572 1423925074 /nfs/dbraw/zinc/92/50/74/1423925074.db2.gz UVQJQAMSNPWJAJ-RXMQYKEDSA-N 0 0 187.272 0.242 10 0 ACAERN CC[C@H]([NH3+])CSCc1nn[n-]n1 308037426 1423931570 /nfs/dbraw/zinc/93/15/70/1423931570.db2.gz LJSSBPJERBWIEW-YFKPBYRVSA-N 0 0 187.272 0.170 10 0 ACAERN C[C@H]1[C@H](C)C[C@]1([NH3+])c1nnn[n-]1 307365730 1423934274 /nfs/dbraw/zinc/93/42/74/1423934274.db2.gz MFSTXVHYVQQJJW-JCGDXUMPSA-N 0 0 167.216 0.030 10 0 ACAERN C[C@@H]([NH2+]CCc1nnn[n-]1)C1(C)CC1 95237882 1423934489 /nfs/dbraw/zinc/93/44/89/1423934489.db2.gz PCFKXMVCQJYVPN-SSDOTTSWSA-N 0 0 195.270 0.520 10 0 ACAERN CSC1([C@@H]([NH3+])c2nnn[n-]2)CC1 307490381 1423936520 /nfs/dbraw/zinc/93/65/20/1423936520.db2.gz FUAZWFSBVUCUSH-BYPYZUCNSA-N 0 0 185.256 0.095 10 0 ACAERN CC(C)[N@H+](C)[C@@H](C)c1nnn[n-]1 95137158 1423937893 /nfs/dbraw/zinc/93/78/93/1423937893.db2.gz GQMCIJRWVAPMQN-LURJTMIESA-N 0 0 169.232 0.601 10 0 ACAERN CCCC(=[NH2+])N[C@@H](C)c1nnn[n-]1 62992450 1423941692 /nfs/dbraw/zinc/94/16/92/1423941692.db2.gz HCNFIJOCAOUNDN-YFKPBYRVSA-N 0 0 182.231 0.628 10 0 ACAERN COC1([C@@H]([NH3+])c2nnn[n-]2)CCCC1 306244749 1423945342 /nfs/dbraw/zinc/94/53/42/1423945342.db2.gz PQHQHILOPCGXEM-LURJTMIESA-N 0 0 197.242 0.159 10 0 ACAERN C[C@@]1([C@@H]([NH3+])c2nnn[n-]2)CCCS1 306645179 1423947539 /nfs/dbraw/zinc/94/75/39/1423947539.db2.gz BGPHHLWNRINPDD-FSPLSTOPSA-N 0 0 199.283 0.485 10 0 ACAERN CC1CC([NH2+]Cc2nnn[n-]2)C1 232836230 1423948667 /nfs/dbraw/zinc/94/86/67/1423948667.db2.gz NYGLYFROGYLGEJ-UHFFFAOYSA-N 0 0 167.216 0.088 10 0 ACAERN COC[C@H](C)C[NH2+][C@@H](C)c1nnn[n-]1 95244611 1423951920 /nfs/dbraw/zinc/95/19/20/1423951920.db2.gz HBFCFAKXZRBAFA-RQJHMYQMSA-N 0 0 199.258 0.133 10 0 ACAERN C1=C[C@@H]2[C@@H](C1)C[C@H]2[NH2+]Cc1nnn[n-]1 218514245 1423953447 /nfs/dbraw/zinc/95/34/47/1423953447.db2.gz VMESNWSIDRSTDK-XLPZGREQSA-N 0 0 191.238 0.254 10 0 ACAERN CC1(C)CC[C@@]1([NH3+])c1nnn[n-]1 306159842 1423953775 /nfs/dbraw/zinc/95/37/75/1423953775.db2.gz RCQOBIQHHVTKSK-SSDOTTSWSA-N 0 0 167.216 0.174 10 0 ACAERN CCC[C@]([NH3+])(CC)c1nnn[n-]1 233360854 1423953926 /nfs/dbraw/zinc/95/39/26/1423953926.db2.gz CMCFKZFMGNFJRM-SSDOTTSWSA-N 0 0 169.232 0.564 10 0 ACAERN C[C@H](C[NH2+]C1CC1)c1nnn[n-]1 95155365 1423959272 /nfs/dbraw/zinc/95/92/72/1423959272.db2.gz WJQAEKYAMPXUOF-RXMQYKEDSA-N 0 0 167.216 0.055 10 0 ACAERN NC(=O)c1ccc(-c2cn[nH]c2)cn1 1240241513 764842540 /nfs/dbraw/zinc/84/25/40/764842540.db2.gz SKCOPHJEOFHLNI-UHFFFAOYSA-N 0 0 188.190 0.571 10 0 ACAERN CN(C)c1ncc(-c2cn[nH]c2)cn1 1240241118 764843171 /nfs/dbraw/zinc/84/31/71/764843171.db2.gz HOKGGZNYAGZMEU-UHFFFAOYSA-N 0 0 189.222 0.933 10 0 ACAERN CCC[C@H](C[NH3+])c1nnn[n-]1 38916003 1423965332 /nfs/dbraw/zinc/96/53/32/1423965332.db2.gz PEGBCERQRFJTMN-RXMQYKEDSA-N 0 0 155.205 0.042 10 0 ACAERN Cn1cncc1-c1cn[nH]c1 1240242128 764844905 /nfs/dbraw/zinc/84/49/05/764844905.db2.gz HUBOXMFPCWZTOI-UHFFFAOYSA-N 0 0 148.169 0.810 10 0 ACAERN CCC[C@@]([NH3+])(c1nnn[n-]1)C1CC1 308204825 1423967255 /nfs/dbraw/zinc/96/72/55/1423967255.db2.gz XWUGHXAQVJWXGI-QMMMGPOBSA-N 0 0 181.243 0.564 10 0 ACAERN Cn1cnc(-c2cn[nH]c2)c1 1240242690 764846637 /nfs/dbraw/zinc/84/66/37/764846637.db2.gz UVWKUJIACFJNOZ-UHFFFAOYSA-N 0 0 148.169 0.810 10 0 ACAERN Cn1cc(-c2cn[nH]c2)ccc1=O 1240242674 764846655 /nfs/dbraw/zinc/84/66/55/764846655.db2.gz UAXWTMFFMGFYPP-UHFFFAOYSA-N 0 0 175.191 0.775 10 0 ACAERN CC1(C)C[C@@H]1[C@@](C)([NH3+])c1nnn[n-]1 306860774 1423968308 /nfs/dbraw/zinc/96/83/08/1423968308.db2.gz GKWDASOZUMFFOD-YLWLKBPMSA-N 0 0 181.243 0.420 10 0 ACAERN [NH3+]CC1CCC(c2nn[n-]n2)CC1 78446709 1423968535 /nfs/dbraw/zinc/96/85/35/1423968535.db2.gz OEFZUVNVAFJABY-UHFFFAOYSA-N 0 0 181.243 0.432 10 0 ACAERN CCCC[NH2+]C[C@H](C)c1nnn[n-]1 95277566 1423969298 /nfs/dbraw/zinc/96/92/98/1423969298.db2.gz AMDPLLLVZUUFDX-ZETCQYMHSA-N 0 0 183.259 0.693 10 0 ACAERN Cc1nn(C)cc1-c1cnc(N)nc1 1240302305 764848474 /nfs/dbraw/zinc/84/84/74/764848474.db2.gz FXHAJTLSYBIUOI-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN [NH2+]=C(NCc1nnn[n-]1)C1CCCC1 62992525 1423971514 /nfs/dbraw/zinc/97/15/14/1423971514.db2.gz IQPIFNWGKDOFRC-UHFFFAOYSA-N 0 0 194.242 0.457 10 0 ACAERN CCC[C@@H](C)C[NH2+]Cc1nnn[n-]1 44928082 1423972856 /nfs/dbraw/zinc/97/28/56/1423972856.db2.gz OMTJSPCWHLLEBM-SSDOTTSWSA-N 0 0 183.259 0.726 10 0 ACAERN [NH3+]C[C@@H](c1nnn[n-]1)C1CCCCC1 13977851 1423974182 /nfs/dbraw/zinc/97/41/82/1423974182.db2.gz LWKWVEBYSVTKEZ-MRVPVSSYSA-N 0 0 195.270 0.822 10 0 ACAERN C[C@@H]1[C@@H]([NH2+]Cc2nnn[n-]2)C[C@H]1C 307750578 1423975667 /nfs/dbraw/zinc/97/56/67/1423975667.db2.gz KMTNYBPUBIOKOH-VQVTYTSYSA-N 0 0 181.243 0.334 10 0 ACAERN CC(C)(C)C[C@H](C[NH3+])c1nnn[n-]1 38916431 1423976059 /nfs/dbraw/zinc/97/60/59/1423976059.db2.gz NIAFYYRJRTUUMY-ZCFIWIBFSA-N 0 0 183.259 0.678 10 0 ACAERN Cc1n[nH]cc1-c1cc(N)ncn1 1240519711 764857480 /nfs/dbraw/zinc/85/74/80/764857480.db2.gz UARLCFLNEDFNIT-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1n[nH]cc1-c1ccnc(N)n1 1240516952 764859562 /nfs/dbraw/zinc/85/95/62/764859562.db2.gz MXAPKYJCXKMVDA-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1n[nH]cc1-c1ccc(N)nn1 1240516553 764859943 /nfs/dbraw/zinc/85/99/43/764859943.db2.gz IRHAPYFTLAIQOU-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CC(C)C[C@H](C[NH3+])Cc1nn[n-]n1 13913688 1423979251 /nfs/dbraw/zinc/97/92/51/1423979251.db2.gz CWSXPZYRFGYVBO-ZETCQYMHSA-N 0 0 183.259 0.363 10 0 ACAERN Cc1n[nH]cc1-c1cnc(N)cn1 1240521535 764862127 /nfs/dbraw/zinc/86/21/27/764862127.db2.gz SJEYHNIYJJJXHF-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN Cc1n[nH]cc1-c1ncc(N)cn1 1240521218 764862442 /nfs/dbraw/zinc/86/24/42/764862442.db2.gz DIJRZXHLQFGGBT-UHFFFAOYSA-N 0 0 175.195 0.757 10 0 ACAERN CC(C)C[C@@H](C)C[NH2+]Cc1nnn[n-]1 300738967 1423985127 /nfs/dbraw/zinc/98/51/27/1423985127.db2.gz AOVGNSSNUNTKNM-MRVPVSSYSA-N 0 0 197.286 0.972 10 0 ACAERN CCC(=[NH2+])N[C@H](C)c1nnn[n-]1 62992449 1423989982 /nfs/dbraw/zinc/98/99/82/1423989982.db2.gz YQQMJLGULAGQKM-SCSAIBSYSA-N 0 0 168.204 0.238 10 0 ACAERN CCC[NH2+]CCCc1nnn[n-]1 95290825 1423996643 /nfs/dbraw/zinc/99/66/43/1423996643.db2.gz CLJQYHBPTZYPDB-UHFFFAOYSA-N 0 0 169.232 0.132 10 0 ACAERN C[C@@H]1CC[C@@H]([NH2+]CCc2nnn[n-]2)C1 95253672 1423997995 /nfs/dbraw/zinc/99/79/95/1423997995.db2.gz AJXSMAJAFSGBHW-HTQZYQBOSA-N 0 0 195.270 0.520 10 0 ACAERN CCC(CC)[C@H]([NH3+])c1nnn[n-]1 41049973 1424001433 /nfs/dbraw/zinc/00/14/33/1424001433.db2.gz PAOXLQMFXOTSTP-LURJTMIESA-N 0 0 169.232 0.636 10 0 ACAERN C[C@H]([NH2+]CCCc1nnn[n-]1)C1CC1 95238238 1424001839 /nfs/dbraw/zinc/00/18/39/1424001839.db2.gz DCEGKCSHFCCPLK-ZETCQYMHSA-N 0 0 195.270 0.520 10 0 ACAERN C[C@@H]1CSC[C@H]1[NH2+]Cc1nnn[n-]1 306314154 1424002173 /nfs/dbraw/zinc/00/21/73/1424002173.db2.gz VRHGUVWMQHCPEW-PHDIDXHHSA-N 0 0 199.283 0.041 10 0 ACAERN C=Cc1cnc2n[nH]nc2c1 1240829851 764890991 /nfs/dbraw/zinc/89/09/91/764890991.db2.gz CVWNDHIEVJJWKZ-UHFFFAOYSA-N 0 0 146.153 0.996 10 0 ACAERN C[N@@H+]1CCC[C@H](Cc2nnn[n-]2)C1 95308558 1424009120 /nfs/dbraw/zinc/00/91/20/1424009120.db2.gz LYLIHBAFTGKTFL-SSDOTTSWSA-N 0 0 181.243 0.084 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CCCOC1)c1nnn[n-]1 70014063 1424015814 /nfs/dbraw/zinc/01/58/14/1424015814.db2.gz WDBVKZFCWJEXQL-RNFRBKRXSA-N 0 0 197.242 0.029 10 0 ACAERN CC[C@@H](C)CCn1[n-]nnc1=[NH2+] 696214102 1424020271 /nfs/dbraw/zinc/02/02/71/1424020271.db2.gz KFHRZLUJWRJONT-ZCFIWIBFSA-N 0 0 169.232 0.522 10 0 ACAERN C[C@H](NC(=[NH2+])C1CC1)c1nnn[n-]1 62992454 1424022491 /nfs/dbraw/zinc/02/24/91/1424022491.db2.gz ZVOMYRLOXVAITQ-BYPYZUCNSA-N 0 0 180.215 0.238 10 0 ACAERN CC(C)[C@@H](C)C[NH2+]Cc1nnn[n-]1 308297183 1424023230 /nfs/dbraw/zinc/02/32/30/1424023230.db2.gz WXVQWWOCQRPTJO-ZETCQYMHSA-N 0 0 183.259 0.581 10 0 ACAERN C[C@@H]([NH2+]Cc1nnn[n-]1)C1(C)CC1 44928386 1424023953 /nfs/dbraw/zinc/02/39/53/1424023953.db2.gz SCZLHOODXWPUHO-ZCFIWIBFSA-N 0 0 181.243 0.478 10 0 ACAERN CC[C@@H]1CCC[C@@H]1[NH2+]Cc1nnn[n-]1 229634902 1424027063 /nfs/dbraw/zinc/02/70/63/1424027063.db2.gz VSXONVHJZFNEOR-SFYZADRCSA-N 0 0 195.270 0.868 10 0 ACAERN CCC[C@]([NH3+])(c1nnn[n-]1)C1CCC1 322422551 1424028164 /nfs/dbraw/zinc/02/81/64/1424028164.db2.gz ZOPJKUXULKVGOH-SECBINFHSA-N 0 0 195.270 0.954 10 0 ACAERN [NH3+]C[C@@H](c1nnn[n-]1)C1CCC1 83963153 1424030998 /nfs/dbraw/zinc/03/09/98/1424030998.db2.gz RTHUIBFNUNQCSI-ZCFIWIBFSA-N 0 0 167.216 0.042 10 0 ACAERN C[C@H]1CCC[C@@H](CNc2nnn[n-]2)O1 693744048 1424036668 /nfs/dbraw/zinc/03/66/68/1424036668.db2.gz CNWIWONQZXUSTK-BQBZGAKWSA-N 0 0 197.242 0.569 10 0 ACAERN C[NH2+]Cc1ccccc1-c1nnn[n-]1 42191830 1424038608 /nfs/dbraw/zinc/03/86/08/1424038608.db2.gz YSDRFLYGZJIDCB-UHFFFAOYSA-N 0 0 189.222 0.586 10 0 ACAERN CC(C)[NH+]1CCC(c2nnn[n-]2)CC1 95209002 1424038783 /nfs/dbraw/zinc/03/87/83/1424038783.db2.gz NRGUMKWHPXXGMT-UHFFFAOYSA-N 0 0 195.270 0.788 10 0 ACAERN CCCC[C@@H](C)[NH2+]CCc1nnn[n-]1 308453094 1424041605 /nfs/dbraw/zinc/04/16/05/1424041605.db2.gz CGSMYKPOYHOBOY-MRVPVSSYSA-N 0 0 197.286 0.911 10 0 ACAERN CC(C)(C)C[C@@](C)([NH3+])c1nnn[n-]1 307215620 1424042066 /nfs/dbraw/zinc/04/20/66/1424042066.db2.gz BDUISJURXPDUFH-MRVPVSSYSA-N 0 0 183.259 0.810 10 0 ACAERN CN(Cc1ccccc1)c1nnn[n-]1 95188867 1424042366 /nfs/dbraw/zinc/04/23/66/1424042366.db2.gz ZVWZBNOSIZAFGZ-UHFFFAOYSA-N 0 0 189.222 0.836 10 0 ACAERN CCC(C)(C)[C@H]([NH3+])c1nnn[n-]1 306819346 1424044246 /nfs/dbraw/zinc/04/42/46/1424044246.db2.gz CPRVGOCERFOKHN-RXMQYKEDSA-N 0 0 169.232 0.636 10 0 ACAERN Cc1ccccc1[C@@H]([NH3+])c1nnn[n-]1 19729437 1424047274 /nfs/dbraw/zinc/04/72/74/1424047274.db2.gz CLRZLHZHOFMQHN-MRVPVSSYSA-N 0 0 189.222 0.556 10 0 ACAERN Cc1cncc(Nc2nnn[n-]2)c1 95211081 1424048175 /nfs/dbraw/zinc/04/81/75/1424048175.db2.gz VPYDCDYMRFLMQN-UHFFFAOYSA-N 0 0 176.183 0.647 10 0 ACAERN CC[C@H](C)[NH2+]C[C@H](C)c1nnn[n-]1 95275693 1424050414 /nfs/dbraw/zinc/05/04/14/1424050414.db2.gz AWGKRMHNBOSHPI-BQBZGAKWSA-N 0 0 183.259 0.691 10 0 ACAERN C[N@@H+]1CCC[C@@H](Cc2nnn[n-]2)C1 95308559 1424051246 /nfs/dbraw/zinc/05/12/46/1424051246.db2.gz LYLIHBAFTGKTFL-ZETCQYMHSA-N 0 0 181.243 0.084 10 0 ACAERN c1cc(NCCc2nnn[n-]2)cc[nH+]1 307124720 1424052338 /nfs/dbraw/zinc/05/23/38/1424052338.db2.gz ZBCBWWHZNIDXFT-UHFFFAOYSA-N 0 0 190.210 0.249 10 0 ACAERN C[C@@H]1C[C@]([NH3+])(c2nnn[n-]2)[C@@H]1C 307365731 1424052794 /nfs/dbraw/zinc/05/27/94/1424052794.db2.gz MFSTXVHYVQQJJW-WYDQCIBASA-N 0 0 167.216 0.030 10 0 ACAERN CC[NH+]1CCC(c2nnn[n-]2)CC1 95177005 1424054593 /nfs/dbraw/zinc/05/45/93/1424054593.db2.gz DXEXRAJUNWLFKQ-UHFFFAOYSA-N 0 0 181.243 0.399 10 0 ACAERN C[C@@H]([NH2+]Cc1nnn[n-]1)C1CCCC1 54081385 1424055456 /nfs/dbraw/zinc/05/54/56/1424055456.db2.gz MNTCGKHXZSZBSX-SSDOTTSWSA-N 0 0 195.270 0.868 10 0 ACAERN [NH3+][C@@]1(c2nnn[n-]2)CC2CCC1CC2 306756939 1424057107 /nfs/dbraw/zinc/05/71/07/1424057107.db2.gz RXUZJJDBTOIDCT-IEIXJENWSA-N 0 0 193.254 0.564 10 0 ACAERN C[C@H]([NH2+]CCc1nnn[n-]1)C1(C)CC1 95237880 1424058373 /nfs/dbraw/zinc/05/83/73/1424058373.db2.gz PCFKXMVCQJYVPN-ZETCQYMHSA-N 0 0 195.270 0.520 10 0 ACAERN C[C@@H]([C@H]([NH3+])c1nnn[n-]1)C(C)(C)C 307139237 1424059837 /nfs/dbraw/zinc/05/98/37/1424059837.db2.gz CKOZWFMNWPEMMQ-WDSKDSINSA-N 0 0 183.259 0.882 10 0 ACAERN Nc1ncc(-c2ccc[nH]c2=O)cn1 1241119897 764955009 /nfs/dbraw/zinc/95/50/09/764955009.db2.gz XNWHGOWMZHUORI-UHFFFAOYSA-N 0 0 188.190 0.826 10 0 ACAERN CCC[N@H+](C)[C@@H](C)c1nnn[n-]1 95289227 1424064207 /nfs/dbraw/zinc/06/42/07/1424064207.db2.gz HTNQIZVNKFLHCC-LURJTMIESA-N 0 0 169.232 0.603 10 0 ACAERN CC[C@H]1CCC[C@]1([NH3+])c1nnn[n-]1 229664966 1424064989 /nfs/dbraw/zinc/06/49/89/1424064989.db2.gz DORCRKFFQBKFDW-POYBYMJQSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@@H]1CSC[C@@H]1[NH2+]Cc1nnn[n-]1 306314159 1424068485 /nfs/dbraw/zinc/06/84/85/1424068485.db2.gz VRHGUVWMQHCPEW-RITPCOANSA-N 0 0 199.283 0.041 10 0 ACAERN CC(C)C[C@@H](C)[C@@H]([NH3+])c1nnn[n-]1 301003623 1424068972 /nfs/dbraw/zinc/06/89/72/1424068972.db2.gz XMKZEUDDCNTGRI-RNFRBKRXSA-N 0 0 183.259 0.882 10 0 ACAERN [NH3+]Cc1ccc(-c2nnn[n-]2)cc1F 71010527 1424074302 /nfs/dbraw/zinc/07/43/02/1424074302.db2.gz OYPYEPBEHANTCC-UHFFFAOYSA-N 0 0 193.185 0.465 10 0 ACAERN CC(C)[C@H](C)[C@@H]([NH3+])c1nnn[n-]1 306993548 1424075195 /nfs/dbraw/zinc/07/51/95/1424075195.db2.gz ZSXIDPCXLAHGEQ-NTSWFWBYSA-N 0 0 169.232 0.492 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCSC1)c1nnn[n-]1 44888786 1424079524 /nfs/dbraw/zinc/07/95/24/1424079524.db2.gz BSSNJXINMGOSFU-NTSWFWBYSA-N 0 0 199.283 0.356 10 0 ACAERN Cc1nc(N)ncc1-c1ccnnc1 1241646480 764978594 /nfs/dbraw/zinc/97/85/94/764978594.db2.gz DVSPYCRMJWBCIC-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Cc1nc(N)ncc1-c1cn(C)cn1 1241645186 764981342 /nfs/dbraw/zinc/98/13/42/764981342.db2.gz GQHMIQWZQXJAMK-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN Cc1nc(N)ncc1-c1ccn(C)n1 1241644942 764982562 /nfs/dbraw/zinc/98/25/62/764982562.db2.gz FEIYQAKECSYAOB-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN C[C@H](C[NH2+]C1CCCC1)c1nnn[n-]1 95246604 1424086897 /nfs/dbraw/zinc/08/68/97/1424086897.db2.gz IGWIRHIELTVRIW-SSDOTTSWSA-N 0 0 195.270 0.835 10 0 ACAERN Cc1nc(N)ncc1-c1cccnn1 1241643221 764984702 /nfs/dbraw/zinc/98/47/02/764984702.db2.gz FIVVGZNFRANUMJ-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Cc1nc(N)ncc1-c1cncn1C 1241644889 764985331 /nfs/dbraw/zinc/98/53/31/764985331.db2.gz BLKVWYPDZFKFEN-UHFFFAOYSA-N 0 0 189.222 0.768 10 0 ACAERN [NH3+][C@@H](c1ccsc1)c1nnn[n-]1 40397039 1424092933 /nfs/dbraw/zinc/09/29/33/1424092933.db2.gz YZIRNSSTWMJCEY-YFKPBYRVSA-N 0 0 181.224 0.309 10 0 ACAERN CC[N@H+](C)[C@@H](C)c1nnn[n-]1 95291045 1424095349 /nfs/dbraw/zinc/09/53/49/1424095349.db2.gz BCQMOLNHOVDSTG-YFKPBYRVSA-N 0 0 155.205 0.212 10 0 ACAERN [NH3+]Cc1ccccc1-c1nnn[n-]1 34484468 1424096365 /nfs/dbraw/zinc/09/63/65/1424096365.db2.gz INJYVGABDAIVAP-UHFFFAOYSA-N 0 0 175.195 0.325 10 0 ACAERN CC(C)C[NH2+]C1(c2nnn[n-]2)CC1 308136639 1424096530 /nfs/dbraw/zinc/09/65/30/1424096530.db2.gz FSPGHYWEXHUUFI-UHFFFAOYSA-N 0 0 181.243 0.434 10 0 ACAERN C(C[NH2+]C1CCCC1)Cc1nnn[n-]1 95124810 1424096836 /nfs/dbraw/zinc/09/68/36/1424096836.db2.gz BRXBMHBHTNKQIE-UHFFFAOYSA-N 0 0 195.270 0.665 10 0 ACAERN C[C@@H]1C[C@@H]([NH2+]Cc2nnn[n-]2)[C@@H]1C 307750576 1424102817 /nfs/dbraw/zinc/10/28/17/1424102817.db2.gz KMTNYBPUBIOKOH-FSDSQADBSA-N 0 0 181.243 0.334 10 0 ACAERN Nc1nccc(-c2ccnnc2)n1 1242045622 765008261 /nfs/dbraw/zinc/00/82/61/765008261.db2.gz DIVMUZGDNVUOOX-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN Nc1cnc(-c2ccnnc2)nc1 1242058581 765012403 /nfs/dbraw/zinc/01/24/03/765012403.db2.gz GFGXKAPHFWZKPZ-UHFFFAOYSA-N 0 0 173.179 0.516 10 0 ACAERN CC(C)C[C@H](C)[C@H]([NH3+])c1nnn[n-]1 301003621 1424113374 /nfs/dbraw/zinc/11/33/74/1424113374.db2.gz XMKZEUDDCNTGRI-BQBZGAKWSA-N 0 0 183.259 0.882 10 0 ACAERN C1=C(c2cnnnc2)CCOC1 1242076221 765017756 /nfs/dbraw/zinc/01/77/56/765017756.db2.gz ZYNMWNOLJUJSND-UHFFFAOYSA-N 0 0 163.180 0.675 10 0 ACAERN C[C@H]([NH2+]C1CCOCC1)c1nnn[n-]1 44925246 1424117075 /nfs/dbraw/zinc/11/70/75/1424117075.db2.gz RBXHWWMFUKYZJH-LURJTMIESA-N 0 0 197.242 0.029 10 0 ACAERN Cn1ccc(-c2cncn2C)n1 1242458866 765030608 /nfs/dbraw/zinc/03/06/08/765030608.db2.gz IDZPHBRKHIFTFY-UHFFFAOYSA-N 0 0 162.196 0.821 10 0 ACAERN CC(C)C[C@H](C[NH3+])c1nnn[n-]1 29041574 1424128274 /nfs/dbraw/zinc/12/82/74/1424128274.db2.gz GLDMUCZFXZKUPF-ZCFIWIBFSA-N 0 0 169.232 0.288 10 0 ACAERN C[C@H]([NH2+]CCc1nnn[n-]1)[C@@H]1C[C@H]1C 321613988 1424133482 /nfs/dbraw/zinc/13/34/82/1424133482.db2.gz ZOSDCFCVMFWTJU-GJMOJQLCSA-N 0 0 195.270 0.376 10 0 ACAERN CC[C@@]([NH3+])(c1nnn[n-]1)[C@H]1CC1(C)C 307719230 1424134749 /nfs/dbraw/zinc/13/47/49/1424134749.db2.gz QUMXKCXQJBYPDD-RCOVLWMOSA-N 0 0 195.270 0.810 10 0 ACAERN C1C[NH2+]CC[C@@H](c2nnn[n-]2)C1 95119574 1424135477 /nfs/dbraw/zinc/13/54/77/1424135477.db2.gz UOHZVJHNVJRLSC-LURJTMIESA-N 0 0 167.216 0.057 10 0 ACAERN CO[C@@H]1CCC[C@@H]1Nc1nnn[n-]1 95297545 1424137622 /nfs/dbraw/zinc/13/76/22/1424137622.db2.gz RCEVZBQLSHAOOJ-NTSWFWBYSA-N 0 0 183.215 0.179 10 0 ACAERN CC[C@@H](C)C[NH2+]C[C@@H](C)c1nnn[n-]1 95259594 1424138761 /nfs/dbraw/zinc/13/87/61/1424138761.db2.gz LOVYURPQKVTKQU-HTQZYQBOSA-N 0 0 197.286 0.939 10 0 ACAERN C[C@H]([NH2+]Cc1nnn[n-]1)[C@@H]1C[C@H]1C 322143564 1424148246 /nfs/dbraw/zinc/14/82/46/1424148246.db2.gz HESCTAROYCNYNN-DSYKOEDSSA-N 0 0 181.243 0.334 10 0 ACAERN CC[C@H](C)C[N@H+](C)CCc1nnn[n-]1 95274747 1424142737 /nfs/dbraw/zinc/14/27/37/1424142737.db2.gz LCULBPWGHOQSLL-QMMMGPOBSA-N 0 0 197.286 0.720 10 0 ACAERN C([NH2+][C@H]1CC[C@@H]2C[C@H]12)c1nnn[n-]1 306343527 1424144982 /nfs/dbraw/zinc/14/49/82/1424144982.db2.gz MRCCYEGBZBMBGM-VQVTYTSYSA-N 0 0 179.227 0.088 10 0 ACAERN CC[C@H]([NH2+]Cc1nnn[n-]1)[C@@H]1C[C@H]1C 321027657 1424146187 /nfs/dbraw/zinc/14/61/87/1424146187.db2.gz CIKMXVLKSQIZNF-PRJMDXOYSA-N 0 0 195.270 0.724 10 0 ACAERN C1C[C@@H]2C[C@@H]2[C@H]([NH2+]Cc2nnn[n-]2)C1 306821275 1424150414 /nfs/dbraw/zinc/15/04/14/1424150414.db2.gz KHEOUSJXPHCCMU-GJMOJQLCSA-N 0 0 193.254 0.478 10 0 ACAERN CC[C@H]1CC[C@H]([NH2+]Cc2nnn[n-]2)C1 70643773 1424153254 /nfs/dbraw/zinc/15/32/54/1424153254.db2.gz YOEULSSOUSHNOH-YUMQZZPRSA-N 0 0 195.270 0.868 10 0 ACAERN C[C@@H]([NH2+]Cc1ccc[nH]1)c1nnn[n-]1 51789686 1424154104 /nfs/dbraw/zinc/15/41/04/1424154104.db2.gz YVVVACYDLMGTCK-ZCFIWIBFSA-N 0 0 192.226 0.379 10 0 ACAERN COC[C@@H](C)C[NH2+][C@H](C)c1nnn[n-]1 95244612 1424155913 /nfs/dbraw/zinc/15/59/13/1424155913.db2.gz HBFCFAKXZRBAFA-NKWVEPMBSA-N 0 0 199.258 0.133 10 0 ACAERN C[C@@H]1CC[N@H+](CCc2nnn[n-]2)C1 95267881 1424157810 /nfs/dbraw/zinc/15/78/10/1424157810.db2.gz TYCAZTFMRSMCRQ-SSDOTTSWSA-N 0 0 181.243 0.084 10 0 ACAERN Cn1cncc1-c1cncn1C 1243066599 765067493 /nfs/dbraw/zinc/06/74/93/765067493.db2.gz KQTZYCDUNMRIRL-UHFFFAOYSA-N 0 0 162.196 0.821 10 0 ACAERN Cn1cnc(-c2cncn2C)c1 1243066955 765068152 /nfs/dbraw/zinc/06/81/52/765068152.db2.gz PKYGLPDKADBIHX-UHFFFAOYSA-N 0 0 162.196 0.821 10 0 ACAERN C[C@@H](NC(=[NH2+])C(C)(C)C)c1nnn[n-]1 62992457 1424168963 /nfs/dbraw/zinc/16/89/63/1424168963.db2.gz NZVVKQZWLKLQAP-RXMQYKEDSA-N 0 0 196.258 0.874 10 0 ACAERN CCC[N@@H+]1CCC[C@@H](c2nnn[n-]2)C1 95278460 1424169048 /nfs/dbraw/zinc/16/90/48/1424169048.db2.gz VNAMQEHKCYEQFH-MRVPVSSYSA-N 0 0 195.270 0.789 10 0 ACAERN C[C@@H](CC1CC1)[NH2+]CCc1nnn[n-]1 95224839 1424173027 /nfs/dbraw/zinc/17/30/27/1424173027.db2.gz OMXWOPSLOWOACV-ZETCQYMHSA-N 0 0 195.270 0.520 10 0 ACAERN C[C@H]1CC(C)(C)C[C@]1([NH3+])c1nnn[n-]1 235604236 1424174824 /nfs/dbraw/zinc/17/48/24/1424174824.db2.gz PGMIVJZVIODADT-IMTBSYHQSA-N 0 0 195.270 0.810 10 0 ACAERN Cc1cncnc1-c1cnc(N)nc1 1243870780 765092452 /nfs/dbraw/zinc/09/24/52/765092452.db2.gz XQJPELZECBFZFM-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN C([NH2+]C[C@H]1CC12CC2)c1nnn[n-]1 705248277 1424182054 /nfs/dbraw/zinc/18/20/54/1424182054.db2.gz QQZJWGICNIKLKV-ZCFIWIBFSA-N 0 0 179.227 0.089 10 0 ACAERN Cc1cncc(-c2cnc(N)nc2)n1 1243869989 765092493 /nfs/dbraw/zinc/09/24/93/765092493.db2.gz RERRRJZEJSDTQM-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN C[C@@H]([NH2+]Cc1cc[nH]c1)c1nnn[n-]1 85579663 1424183413 /nfs/dbraw/zinc/18/34/13/1424183413.db2.gz HIPTUZBOWWYONR-ZCFIWIBFSA-N 0 0 192.226 0.379 10 0 ACAERN CCCNC(=S)N[C@@H]1C[C@H]1F 1244905943 765099253 /nfs/dbraw/zinc/09/92/53/765099253.db2.gz QJYBNQWRKUMYTI-PHDIDXHHSA-N 0 0 176.260 0.971 10 0 ACAERN CCCNC(=S)NC[C@H]1CCO1 1244898557 765100299 /nfs/dbraw/zinc/10/02/99/765100299.db2.gz ANOBIZIGMCIWNY-SSDOTTSWSA-N 0 0 188.296 0.649 10 0 ACAERN CCCNC(=S)N(C)C1COC1 1244867536 765101154 /nfs/dbraw/zinc/10/11/54/765101154.db2.gz RAMRADVXCZVNNT-UHFFFAOYSA-N 0 0 188.296 0.602 10 0 ACAERN CC(C)[C@H](C)[NH2+]Cc1nnn[n-]1 44927596 1424189838 /nfs/dbraw/zinc/18/98/38/1424189838.db2.gz UMJWMYXJUUJEEV-LURJTMIESA-N 0 0 169.232 0.334 10 0 ACAERN CCCNC(=S)NC[C@@H]1CCO1 1244898560 765102065 /nfs/dbraw/zinc/10/20/65/765102065.db2.gz ANOBIZIGMCIWNY-ZETCQYMHSA-N 0 0 188.296 0.649 10 0 ACAERN CC[N@@H+]1CCC[C@@H]1CNc1nnn[n-]1 95282743 1424191637 /nfs/dbraw/zinc/19/16/37/1424191637.db2.gz PTDGUGCBUXXAPJ-SSDOTTSWSA-N 0 0 196.258 0.096 10 0 ACAERN CC(C)[C@@H](C)[NH2+]CCc1nnn[n-]1 95115625 1424191732 /nfs/dbraw/zinc/19/17/32/1424191732.db2.gz SNJNVCAXUFNWAZ-SSDOTTSWSA-N 0 0 183.259 0.376 10 0 ACAERN C[C@@]([NH3+])(c1nnn[n-]1)C1CCC1 306807466 1424192812 /nfs/dbraw/zinc/19/28/12/1424192812.db2.gz MLELCBCZPIHFPI-ZETCQYMHSA-N 0 0 167.216 0.174 10 0 ACAERN C1CSC[C@@H]([NH2+]Cc2nnn[n-]2)C1 61589360 1424196225 /nfs/dbraw/zinc/19/62/25/1424196225.db2.gz STRLFFOKLRHTKR-LURJTMIESA-N 0 0 199.283 0.185 10 0 ACAERN C[C@@]([NH3+])(CC1CC1)c1nnn[n-]1 229752895 1424199167 /nfs/dbraw/zinc/19/91/67/1424199167.db2.gz LIJJUCHPMCDLCB-SSDOTTSWSA-N 0 0 167.216 0.174 10 0 ACAERN [NH3+][C@@H](c1nnn[n-]1)c1ccccc1F 19729443 1424201255 /nfs/dbraw/zinc/20/12/55/1424201255.db2.gz RZPTYPONGSRDAA-SSDOTTSWSA-N 0 0 193.185 0.387 10 0 ACAERN C1CC[C@H]2[NH2+][C@H](c3nnn[n-]3)C[C@H]2C1 238003430 1424207561 /nfs/dbraw/zinc/20/75/61/1424207561.db2.gz MYSVCJAEXAAPHR-PRJMDXOYSA-N 0 0 193.254 0.793 10 0 ACAERN C[C@H]1C[C@H](C)CC[C@@]1([NH3+])c1nnn[n-]1 222383294 1424208888 /nfs/dbraw/zinc/20/88/88/1424208888.db2.gz RRKDAFQOVJEYKM-FJXKBIBVSA-N 0 0 195.270 0.810 10 0 ACAERN O=C1COCCN1Cc1cccnc1 1245536012 765123565 /nfs/dbraw/zinc/12/35/65/765123565.db2.gz LYPKVZQYNDIRJF-UHFFFAOYSA-N 0 0 192.218 0.440 10 0 ACAERN C[C@H]([NH2+]Cc1ccc[nH]1)c1nnn[n-]1 51789684 1424211559 /nfs/dbraw/zinc/21/15/59/1424211559.db2.gz YVVVACYDLMGTCK-LURJTMIESA-N 0 0 192.226 0.379 10 0 ACAERN CC(C)c1cc(=O)n(C2=[NH+]CCN2)[n-]1 1245918346 765126790 /nfs/dbraw/zinc/12/67/90/765126790.db2.gz YLFNCZDBMKTMCF-UHFFFAOYSA-N 0 0 194.238 0.519 10 0 ACAERN C[C@H](CC1CC1)[NH2+]Cc1nnn[n-]1 95224796 1424213924 /nfs/dbraw/zinc/21/39/24/1424213924.db2.gz YCZGVDHUMWHEPW-ZCFIWIBFSA-N 0 0 181.243 0.478 10 0 ACAERN C[C@@H]1C[C@H]1[C@](C)([NH3+])c1nnn[n-]1 306381942 1424215674 /nfs/dbraw/zinc/21/56/74/1424215674.db2.gz SMOQNWUXZKPWAS-XAHCXIQSSA-N 0 0 167.216 0.030 10 0 ACAERN C[C@H](c1nnn[n-]1)[N@H+](C)CC1CC1 95137648 1424220582 /nfs/dbraw/zinc/22/05/82/1424220582.db2.gz FRRLXJKQWRVIBL-ZCFIWIBFSA-N 0 0 181.243 0.603 10 0 ACAERN C[C@H]1CC[C@H]([NH2+]CCc2nnn[n-]2)C1 95253671 1424224094 /nfs/dbraw/zinc/22/40/94/1424224094.db2.gz AJXSMAJAFSGBHW-YUMQZZPRSA-N 0 0 195.270 0.520 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)C1CCC1 306493513 1424225188 /nfs/dbraw/zinc/22/51/88/1424225188.db2.gz SAOAZNOFXLHZOO-MRVPVSSYSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@@H]1C[C@H]1[C@@H](C)[NH2+]CCc1nnn[n-]1 321613985 1424226553 /nfs/dbraw/zinc/22/65/53/1424226553.db2.gz ZOSDCFCVMFWTJU-BWZBUEFSSA-N 0 0 195.270 0.376 10 0 ACAERN CCSCC[C@H]([NH3+])c1nnn[n-]1 95282423 1424227887 /nfs/dbraw/zinc/22/78/87/1424227887.db2.gz GSFZEFBVVQIKOP-YFKPBYRVSA-N 0 0 187.272 0.343 10 0 ACAERN c1coc(C[NH2+]CCc2nnn[n-]2)c1 84453680 1424231620 /nfs/dbraw/zinc/23/16/20/1424231620.db2.gz XAHYYTRJJQNVCM-UHFFFAOYSA-N 0 0 193.210 0.125 10 0 ACAERN C[C@@H](CC1CC1)[NH2+]Cc1nnn[n-]1 95224795 1424235656 /nfs/dbraw/zinc/23/56/56/1424235656.db2.gz YCZGVDHUMWHEPW-LURJTMIESA-N 0 0 181.243 0.478 10 0 ACAERN CC(C)[C@H](C[NH+](C)C)Nc1nnn[n-]1 95198436 1424244050 /nfs/dbraw/zinc/24/40/50/1424244050.db2.gz ILUCHSKXJHFXIV-ZETCQYMHSA-N 0 0 198.274 0.198 10 0 ACAERN CC[C@@H]1CCCC[C@@]1([NH3+])c1nnn[n-]1 70568940 1424250878 /nfs/dbraw/zinc/25/08/78/1424250878.db2.gz ITSWQGCMLLWUBZ-APPZFPTMSA-N 0 0 195.270 0.954 10 0 ACAERN C[C@@H]1CC(C)(C)C[C@@]1([NH3+])c1nnn[n-]1 235266670 1424247206 /nfs/dbraw/zinc/24/72/06/1424247206.db2.gz PGMIVJZVIODADT-MUWHJKNJSA-N 0 0 195.270 0.810 10 0 ACAERN C1CC(CNc2nnn[n-]2)C1 95119387 1424250216 /nfs/dbraw/zinc/25/02/16/1424250216.db2.gz UTERASVFSSNARI-UHFFFAOYSA-N 0 0 153.189 0.412 10 0 ACAERN CC(C)C[C@@H](C[NH3+])c1nnn[n-]1 29041572 1424252264 /nfs/dbraw/zinc/25/22/64/1424252264.db2.gz GLDMUCZFXZKUPF-LURJTMIESA-N 0 0 169.232 0.288 10 0 ACAERN [NH3+]C(c1nnn[n-]1)(C1CC1)C1CC1 306414665 1424255335 /nfs/dbraw/zinc/25/53/35/1424255335.db2.gz XVKWIFXQSUDMEH-UHFFFAOYSA-N 0 0 179.227 0.174 10 0 ACAERN CC(C)C[C@H](C)C[NH2+]Cc1nnn[n-]1 300738969 1424256340 /nfs/dbraw/zinc/25/63/40/1424256340.db2.gz AOVGNSSNUNTKNM-QMMMGPOBSA-N 0 0 197.286 0.972 10 0 ACAERN C1C[C@@H](C[NH2+]Cc2nnn[n-]2)CS1 224407352 1424258725 /nfs/dbraw/zinc/25/87/25/1424258725.db2.gz RODYGKPNVLWOLE-LURJTMIESA-N 0 0 199.283 0.042 10 0 ACAERN c1cc(NCc2nnn[n-]2)cc[nH+]1 44931668 1424259056 /nfs/dbraw/zinc/25/90/56/1424259056.db2.gz SZRTVFOGOKGBJI-UHFFFAOYSA-N 0 0 176.183 0.207 10 0 ACAERN CC[C@H](C)[NH2+]CCc1nnn[n-]1 84442424 1424266168 /nfs/dbraw/zinc/26/61/68/1424266168.db2.gz VGXQDJHIGVBRBJ-LURJTMIESA-N 0 0 169.232 0.130 10 0 ACAERN C[C@H]1SCC[C@@H]1[NH2+]Cc1nnn[n-]1 235605512 1424266937 /nfs/dbraw/zinc/26/69/37/1424266937.db2.gz HGAINQHHQVJZQN-RITPCOANSA-N 0 0 199.283 0.183 10 0 ACAERN C([NH2+][C@H]1C[C@H]2CC[C@H]1C2)c1nnn[n-]1 103544138 1424271953 /nfs/dbraw/zinc/27/19/53/1424271953.db2.gz CWABLMPOIPZWFY-FXQIFTODSA-N 0 0 193.254 0.478 10 0 ACAERN CSCCC[C@H]([NH3+])c1nnn[n-]1 231741425 1424274346 /nfs/dbraw/zinc/27/43/46/1424274346.db2.gz AXVLPMADOVEHOG-YFKPBYRVSA-N 0 0 187.272 0.343 10 0 ACAERN Oc1cccc(Nc2nnn[n-]2)c1 238680935 1424280150 /nfs/dbraw/zinc/28/01/50/1424280150.db2.gz YBCMREHEQZADSH-UHFFFAOYSA-N 0 0 177.167 0.649 10 0 ACAERN C[C@H]1CC[C@](C[NH3+])(Cc2nn[n-]n2)C1 38416553 1424280895 /nfs/dbraw/zinc/28/08/95/1424280895.db2.gz GZTMHLUMLNNQMG-IONNQARKSA-N 0 0 195.270 0.507 10 0 ACAERN c1csc(C[NH2+]Cc2nnn[n-]2)c1 44927762 1424281569 /nfs/dbraw/zinc/28/15/69/1424281569.db2.gz QKAWXIMDYOYDEO-UHFFFAOYSA-N 0 0 195.251 0.551 10 0 ACAERN C[C@@H]([NH2+]C1CCOCC1)c1nnn[n-]1 44925248 1424284257 /nfs/dbraw/zinc/28/42/57/1424284257.db2.gz RBXHWWMFUKYZJH-ZCFIWIBFSA-N 0 0 197.242 0.029 10 0 ACAERN CC(C)(C)[C@H]([NH3+])c1nnn[n-]1 41052016 1424289713 /nfs/dbraw/zinc/28/97/13/1424289713.db2.gz RMWQEORAAZDKHH-SCSAIBSYSA-N 0 0 155.205 0.246 10 0 ACAERN CC(C)(C)CC[NH2+]Cc1nnn[n-]1 61839605 1424290535 /nfs/dbraw/zinc/29/05/35/1424290535.db2.gz ZLZMLMJVXPTTIR-UHFFFAOYSA-N 0 0 183.259 0.726 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)[C@@H]1C[C@H]1C 306488365 1424298589 /nfs/dbraw/zinc/29/85/89/1424298589.db2.gz RAEUNZCLVXTAKT-ATRFCDNQSA-N 0 0 181.243 0.420 10 0 ACAERN C[C@@H](CC[NH3+])SCc1nn[n-]n1 308036911 1424299254 /nfs/dbraw/zinc/29/92/54/1424299254.db2.gz KYFOZFWBBXPMPO-YFKPBYRVSA-N 0 0 187.272 0.170 10 0 ACAERN CC1(C)CCC([NH3+])(c2nnn[n-]2)CC1 70623294 1424301304 /nfs/dbraw/zinc/30/13/04/1424301304.db2.gz OXIVVEWFHHENHP-UHFFFAOYSA-N 0 0 195.270 0.954 10 0 ACAERN [NH3+]CCc1ccccc1-c1nnn[n-]1 95237460 1424301524 /nfs/dbraw/zinc/30/15/24/1424301524.db2.gz STRJHFWEXRSDQI-UHFFFAOYSA-N 0 0 189.222 0.368 10 0 ACAERN C[N@H+](CCc1nnn[n-]1)C1CCCC1 95326520 1424301872 /nfs/dbraw/zinc/30/18/72/1424301872.db2.gz ZHRFGPDTECJFMH-UHFFFAOYSA-N 0 0 195.270 0.617 10 0 ACAERN C[C@]([NH3+])(CC1CC1)c1nnn[n-]1 229752900 1424305585 /nfs/dbraw/zinc/30/55/85/1424305585.db2.gz LIJJUCHPMCDLCB-ZETCQYMHSA-N 0 0 167.216 0.174 10 0 ACAERN C[C@H]1CCC[C@@H]1[NH2+]CCc1nnn[n-]1 95254784 1424314011 /nfs/dbraw/zinc/31/40/11/1424314011.db2.gz IDWJCKDCCWIRNI-YUMQZZPRSA-N 0 0 195.270 0.520 10 0 ACAERN C[C@@H]([NH2+]C[C@@H]1CCCO1)c1nnn[n-]1 95139661 1424315033 /nfs/dbraw/zinc/31/50/33/1424315033.db2.gz VVIUUWJNNWGZRO-RQJHMYQMSA-N 0 0 197.242 0.029 10 0 ACAERN CC(C)[N@@H+]1CCC[C@@H]1c1nnn[n-]1 95200283 1424316107 /nfs/dbraw/zinc/31/61/07/1424316107.db2.gz NAPOLYZZVVNGOK-SSDOTTSWSA-N 0 0 181.243 0.745 10 0 ACAERN [NH3+][C@@H](CC1CCCC1)c1nnn[n-]1 306856628 1424325673 /nfs/dbraw/zinc/32/56/73/1424325673.db2.gz XIJJNMKQALFXFV-ZETCQYMHSA-N 0 0 181.243 0.780 10 0 ACAERN C(CCc1nn[n-]n1)C[NH2+]C1CCC1 95107234 1424325631 /nfs/dbraw/zinc/32/56/31/1424325631.db2.gz MPKNVWVOMBVDSE-UHFFFAOYSA-N 0 0 195.270 0.665 10 0 ACAERN CC[N@@H+]1CCC[C@@H]1Cc1nnn[n-]1 306235514 1424329398 /nfs/dbraw/zinc/32/93/98/1424329398.db2.gz NRPGSYIFWVDFSH-SSDOTTSWSA-N 0 0 181.243 0.227 10 0 ACAERN C[C@H]1CC[C@]([NH3+])(c2nnn[n-]2)C1 70645257 1424329462 /nfs/dbraw/zinc/32/94/62/1424329462.db2.gz XOJLTJWSTPXDBQ-CAHLUQPWSA-N 0 0 167.216 0.174 10 0 ACAERN C[C@@H]1CC[C@H]([NH2+]CCc2nnn[n-]2)C1 95253670 1424329627 /nfs/dbraw/zinc/32/96/27/1424329627.db2.gz AJXSMAJAFSGBHW-SFYZADRCSA-N 0 0 195.270 0.520 10 0 ACAERN C1CCC(C[NH2+]Cc2nnn[n-]2)C1 50272007 1424329704 /nfs/dbraw/zinc/32/97/04/1424329704.db2.gz DBSNWTCYIGUOLY-UHFFFAOYSA-N 0 0 181.243 0.480 10 0 ACAERN C[C@@H]([NH3+])c1ccccc1-c1nnn[n-]1 306428527 1424329682 /nfs/dbraw/zinc/32/96/82/1424329682.db2.gz MTXFBOAIAGBNGO-ZCFIWIBFSA-N 0 0 189.222 0.886 10 0 ACAERN CC(C)C(=[NH2+])N[C@H](C)c1nnn[n-]1 62992453 1424333228 /nfs/dbraw/zinc/33/32/28/1424333228.db2.gz GJCYPKDNCPCJGG-RXMQYKEDSA-N 0 0 182.231 0.484 10 0 ACAERN C1=CC[C@H](C[NH2+]Cc2nnn[n-]2)CC1 44928179 1424333686 /nfs/dbraw/zinc/33/36/86/1424333686.db2.gz GCCRXDJRIMDHKZ-QMMMGPOBSA-N 0 0 193.254 0.646 10 0 ACAERN CC[C@@H]1CC[C@]([NH3+])(c2nnn[n-]2)C1 70645252 1424336078 /nfs/dbraw/zinc/33/60/78/1424336078.db2.gz BQWWXJQJLXGTDN-HTRCEHHLSA-N 0 0 181.243 0.564 10 0 ACAERN C[N@@H+]1CC[C@H](CSc2nnn[n-]2)C1 307093595 1424336963 /nfs/dbraw/zinc/33/69/63/1424336963.db2.gz OBFDOQYXGYRWDK-LURJTMIESA-N 0 0 199.283 0.244 10 0 ACAERN CC(C)C1(c2nnn[n-]2)CC[NH2+]CC1 258982206 1424340101 /nfs/dbraw/zinc/34/01/01/1424340101.db2.gz JVXPXITXAGNBBE-UHFFFAOYSA-N 0 0 195.270 0.477 10 0 ACAERN CC(C)C[C@@H](C)[NH2+]Cc1nnn[n-]1 44927611 1424343439 /nfs/dbraw/zinc/34/34/39/1424343439.db2.gz YULRDIJCDUTVRX-SSDOTTSWSA-N 0 0 183.259 0.724 10 0 ACAERN CCn1cc[nH+]c1NCc1nnn[n-]1 50614293 1424344312 /nfs/dbraw/zinc/34/43/12/1424344312.db2.gz HVCODHVCCILKNF-UHFFFAOYSA-N 0 0 193.214 0.028 10 0 ACAERN CC[C@H](COC)[NH2+][C@H](C)c1nnn[n-]1 70624326 1424346060 /nfs/dbraw/zinc/34/60/60/1424346060.db2.gz DCKXLRYSPOPNHC-RNFRBKRXSA-N 0 0 199.258 0.275 10 0 ACAERN CC[C@H]1CCC[C@@H]1[NH2+]Cc1nnn[n-]1 229634911 1424352712 /nfs/dbraw/zinc/35/27/12/1424352712.db2.gz VSXONVHJZFNEOR-YUMQZZPRSA-N 0 0 195.270 0.868 10 0 ACAERN C[C@@H]1C[C@H]([NH2+]CCc2nnn[n-]2)[C@@H]1C 308566502 1424366447 /nfs/dbraw/zinc/36/64/47/1424366447.db2.gz HYLVXSSUWBHBEC-PRJMDXOYSA-N 0 0 195.270 0.376 10 0 ACAERN CC[C@H](C)[C@H](C)[NH2+]Cc1nnn[n-]1 44928137 1424368682 /nfs/dbraw/zinc/36/86/82/1424368682.db2.gz QCRCLHGROFSZRB-BQBZGAKWSA-N 0 0 183.259 0.724 10 0 ACAERN [NH3+]C[C@H](c1nnn[n-]1)c1cccs1 71507066 1424372423 /nfs/dbraw/zinc/37/24/23/1424372423.db2.gz BQTKNQCQTQHDBN-YFKPBYRVSA-N 0 0 195.251 0.352 10 0 ACAERN CC[C@@H]1CCC[C@H]1[NH2+]Cc1nnn[n-]1 229634920 1424372782 /nfs/dbraw/zinc/37/27/82/1424372782.db2.gz VSXONVHJZFNEOR-HTQZYQBOSA-N 0 0 195.270 0.868 10 0 ACAERN CC[N@@H+]1CCC[C@H]1c1nnn[n-]1 95280196 1424372983 /nfs/dbraw/zinc/37/29/83/1424372983.db2.gz JUBDRUZHWSYRSL-LURJTMIESA-N 0 0 167.216 0.357 10 0 ACAERN CC(C)C[NH2+]C[C@H](C)c1nnn[n-]1 95246640 1424379986 /nfs/dbraw/zinc/37/99/86/1424379986.db2.gz OIFIXTARRMYALL-ZETCQYMHSA-N 0 0 183.259 0.549 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)[C@H]1C[C@H]1C 306488366 1424383328 /nfs/dbraw/zinc/38/33/28/1424383328.db2.gz RAEUNZCLVXTAKT-GKROBHDKSA-N 0 0 181.243 0.420 10 0 ACAERN C[N@@H+]1CCC[C@H](c2nnn[n-]2)C1 95193400 1424389980 /nfs/dbraw/zinc/38/99/80/1424389980.db2.gz DZWDRKXJTRQWHU-LURJTMIESA-N 0 0 167.216 0.009 10 0 ACAERN C1C[C@H]([NH2+]Cc2nnn[n-]2)[C@H]2C[C@H]2C1 306821274 1424390962 /nfs/dbraw/zinc/39/09/62/1424390962.db2.gz KHEOUSJXPHCCMU-CSMHCCOUSA-N 0 0 193.254 0.478 10 0 ACAERN [NH3+][C@@H](c1nnn[n-]1)[C@@H]1CCCSC1 307491760 1424393487 /nfs/dbraw/zinc/39/34/87/1424393487.db2.gz IICAQDLJOXLGSW-PHDIDXHHSA-N 0 0 199.283 0.343 10 0 ACAERN C[C@@H]1CC(C)(C)C[C@]1([NH3+])c1nnn[n-]1 235337756 1424394982 /nfs/dbraw/zinc/39/49/82/1424394982.db2.gz PGMIVJZVIODADT-HZGVNTEJSA-N 0 0 195.270 0.810 10 0 ACAERN C[NH2+][C@H](c1ccccc1)c1nnn[n-]1 84451299 1424395012 /nfs/dbraw/zinc/39/50/12/1424395012.db2.gz MVPCXISPSLWCJU-MRVPVSSYSA-N 0 0 189.222 0.509 10 0 ACAERN CCC[NH2+]C[C@H](C)c1nnn[n-]1 95290822 1424396034 /nfs/dbraw/zinc/39/60/34/1424396034.db2.gz JJEQFNWTADAOJT-LURJTMIESA-N 0 0 169.232 0.303 10 0 ACAERN CCC[C@@]([NH3+])(c1nnn[n-]1)C1CCC1 322422554 1424397541 /nfs/dbraw/zinc/39/75/41/1424397541.db2.gz ZOPJKUXULKVGOH-VIFPVBQESA-N 0 0 195.270 0.954 10 0 ACAERN C[N@@H+]1CCCC[C@H]1CCc1nnn[n-]1 95308675 1424402721 /nfs/dbraw/zinc/40/27/21/1424402721.db2.gz LFRPNZFRUWMBGO-QMMMGPOBSA-N 0 0 195.270 0.617 10 0 ACAERN Cc1nonc1CN(C)C1(C)COC1 1248859194 765349970 /nfs/dbraw/zinc/34/99/70/765349970.db2.gz FYSJAKWWBCWIGQ-UHFFFAOYSA-N 0 0 197.238 0.599 10 0 ACAERN C[C@@H]1CC[C@]([NH3+])(c2nnn[n-]2)C1 70645256 1424405115 /nfs/dbraw/zinc/40/51/15/1424405115.db2.gz XOJLTJWSTPXDBQ-IYSWYEEDSA-N 0 0 167.216 0.174 10 0 ACAERN CC1(C)CC[C@@H]1[NH2+]CCc1nnn[n-]1 308449571 1424405368 /nfs/dbraw/zinc/40/53/68/1424405368.db2.gz ASMVCKOJRCUEFG-ZETCQYMHSA-N 0 0 195.270 0.520 10 0 ACAERN Cc1nonc1CN1CC[C@H]1C 1248856898 765351470 /nfs/dbraw/zinc/35/14/70/765351470.db2.gz BBQHRFWEOSRPQE-ZCFIWIBFSA-N 0 0 167.212 0.972 10 0 ACAERN C[C@H]([NH2+]C[C@@H]1CCCO1)c1nnn[n-]1 95139660 1424406009 /nfs/dbraw/zinc/40/60/09/1424406009.db2.gz VVIUUWJNNWGZRO-BQBZGAKWSA-N 0 0 197.242 0.029 10 0 ACAERN Cc1nonc1CN1C[C@@H]2C[C@H](C1)O2 1248859385 765352579 /nfs/dbraw/zinc/35/25/79/765352579.db2.gz RPKVLCWPCVMJEK-OCAPTIKFSA-N 0 0 195.222 0.351 10 0 ACAERN Cc1nonc1CN1CC[C@@H]1C 1248856897 765352730 /nfs/dbraw/zinc/35/27/30/765352730.db2.gz BBQHRFWEOSRPQE-LURJTMIESA-N 0 0 167.212 0.972 10 0 ACAERN CC[C@H](C)[C@@H]([NH3+])c1nnn[n-]1 41050609 1424408353 /nfs/dbraw/zinc/40/83/53/1424408353.db2.gz MBPGSKUSSWDBFL-CRCLSJGQSA-N 0 0 155.205 0.246 10 0 in-vitro ACAERN COC(=O)Cc1cnoc1 1249877366 765366041 /nfs/dbraw/zinc/36/60/41/765366041.db2.gz PXASSIBSCHCGIR-UHFFFAOYSA-N 0 0 141.126 0.390 10 0 ACAERN CCC[N@H+](C)C[C@H](C)c1nnn[n-]1 95290664 1424418808 /nfs/dbraw/zinc/41/88/08/1424418808.db2.gz CWXUFNJYSNDUCJ-ZETCQYMHSA-N 0 0 183.259 0.645 10 0 ACAERN CCOC(=O)C(=O)C=C1CCCOC1 1249915597 765366342 /nfs/dbraw/zinc/36/63/42/765366342.db2.gz OICOIBDUVCORGF-UHFFFAOYSA-N 0 0 198.218 0.855 10 0 ACAERN CCOC(=O)Cc1cnoc1 1249883227 765367323 /nfs/dbraw/zinc/36/73/23/765367323.db2.gz OVASSSGEHLTKED-UHFFFAOYSA-N 0 0 155.153 0.780 10 0 ACAERN COC(=O)Cc1cnc(N(C)C)nc1 1249877123 765367380 /nfs/dbraw/zinc/36/73/80/765367380.db2.gz LLVBQBDOAQNLTR-UHFFFAOYSA-N 0 0 195.222 0.258 10 0 ACAERN CCC(=O)Cc1ccnnc1 1249921311 765369976 /nfs/dbraw/zinc/36/99/76/765369976.db2.gz NGMNBHARTRDUMH-UHFFFAOYSA-N 0 0 150.181 0.998 10 0 ACAERN CC[C@H]([NH2+]Cc1nnn[n-]1)[C@H]1C[C@@H]1C 321027656 1424426156 /nfs/dbraw/zinc/42/61/56/1424426156.db2.gz CIKMXVLKSQIZNF-FXQIFTODSA-N 0 0 195.270 0.724 10 0 ACAERN [NH3+][C@@]1(c2nnn[n-]2)CCCC12CCC2 306987374 1424426273 /nfs/dbraw/zinc/42/62/73/1424426273.db2.gz YWFQDDQWWBHTGC-SECBINFHSA-N 0 0 193.254 0.708 10 0 ACAERN C[C@@H]([NH2+][C@@H]1CCSC1)c1nnn[n-]1 44888787 1424427178 /nfs/dbraw/zinc/42/71/78/1424427178.db2.gz BSSNJXINMGOSFU-PHDIDXHHSA-N 0 0 199.283 0.356 10 0 ACAERN CSC1([C@H]([NH3+])c2nnn[n-]2)CCC1 307110996 1424429713 /nfs/dbraw/zinc/42/97/13/1424429713.db2.gz NYJMQPDGRYJBHP-RXMQYKEDSA-N 0 0 199.283 0.485 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@](C)([NH3+])c1nnn[n-]1 306381940 1424430387 /nfs/dbraw/zinc/43/03/87/1424430387.db2.gz SMOQNWUXZKPWAS-JCGDXUMPSA-N 0 0 167.216 0.030 10 0 ACAERN [NH3+]CCCCSCc1nn[n-]n1 95118511 1424432902 /nfs/dbraw/zinc/43/29/02/1424432902.db2.gz ONYWXIZSNWYTQZ-UHFFFAOYSA-N 0 0 187.272 0.172 10 0 ACAERN COCC[C@H](C)[NH2+][C@@H](C)c1nnn[n-]1 45039041 1424433094 /nfs/dbraw/zinc/43/30/94/1424433094.db2.gz YVWRCHGBDSVJSL-BQBZGAKWSA-N 0 0 199.258 0.275 10 0 ACAERN COCCc1cnc(N)nc1 1249938302 765386837 /nfs/dbraw/zinc/38/68/37/765386837.db2.gz VFLRNXZGXGXLDK-UHFFFAOYSA-N 0 0 153.185 0.248 10 0 ACAERN C[C@H]1CSC[C@@H]1[NH2+]Cc1nnn[n-]1 306314164 1424436677 /nfs/dbraw/zinc/43/66/77/1424436677.db2.gz VRHGUVWMQHCPEW-WDSKDSINSA-N 0 0 199.283 0.041 10 0 ACAERN COCCc1cn(C)nc1C 1249938721 765387107 /nfs/dbraw/zinc/38/71/07/765387107.db2.gz KVXLAPYPHLSWJE-UHFFFAOYSA-N 0 0 154.213 0.917 10 0 ACAERN COCCc1ccncn1 1249938307 765387784 /nfs/dbraw/zinc/38/77/84/765387784.db2.gz VPSPRLGQHANFDC-UHFFFAOYSA-N 0 0 138.170 0.666 10 0 ACAERN C[C@H]1[C@H](C)CCC[C@@]1([NH3+])c1nnn[n-]1 251865270 1424437718 /nfs/dbraw/zinc/43/77/18/1424437718.db2.gz QDUZXNCRUPOBBF-FJXKBIBVSA-N 0 0 195.270 0.810 10 0 ACAERN COCCc1cncc(CO)c1 1249938048 765388878 /nfs/dbraw/zinc/38/88/78/765388878.db2.gz JJEOUFPABIGFOS-UHFFFAOYSA-N 0 0 167.208 0.763 10 0 ACAERN CC[N@@H+]1CCC[C@H](c2nnn[n-]2)C1 95282727 1424438423 /nfs/dbraw/zinc/43/84/23/1424438423.db2.gz DNLQCWXTSSGIQR-ZETCQYMHSA-N 0 0 181.243 0.399 10 0 ACAERN COCCc1ccc(CO)nc1 1249938056 765389153 /nfs/dbraw/zinc/38/91/53/765389153.db2.gz JPTVNDVBNLLLDR-UHFFFAOYSA-N 0 0 167.208 0.763 10 0 ACAERN COCCc1cnc(OC)nc1 1249938615 765389246 /nfs/dbraw/zinc/38/92/46/765389246.db2.gz HKDDWIFZQOFSQV-UHFFFAOYSA-N 0 0 168.196 0.674 10 0 ACAERN COCCc1cncn1C 1249938217 765389335 /nfs/dbraw/zinc/38/93/35/765389335.db2.gz PPPMIGNCRUBCAE-UHFFFAOYSA-N 0 0 140.186 0.609 10 0 ACAERN COCCc1cnn(C)c1C 1249939031 765390332 /nfs/dbraw/zinc/39/03/32/765390332.db2.gz VMQKJUQSCWYGQW-UHFFFAOYSA-N 0 0 154.213 0.917 10 0 ACAERN COCCc1cncnc1 1249938874 765391279 /nfs/dbraw/zinc/39/12/79/765391279.db2.gz RLNIWWLDXNOPAZ-UHFFFAOYSA-N 0 0 138.170 0.666 10 0 ACAERN COCCc1cnc(OC)c(N)c1 1249938952 765391579 /nfs/dbraw/zinc/39/15/79/765391579.db2.gz PKJWYOMEDAJQRE-UHFFFAOYSA-N 0 0 182.223 0.861 10 0 ACAERN COCCc1cncc(O)c1 1249939425 765392686 /nfs/dbraw/zinc/39/26/86/765392686.db2.gz ZDTPIJVTAMSWJS-UHFFFAOYSA-N 0 0 153.181 0.976 10 0 ACAERN COCCc1ccc(=O)[nH]c1 1249938972 765392749 /nfs/dbraw/zinc/39/27/49/765392749.db2.gz QKOGMDKJBYIRNN-UHFFFAOYSA-N 0 0 153.181 0.976 10 0 ACAERN COCCc1ccc(=O)n(C)c1 1249939057 765393220 /nfs/dbraw/zinc/39/32/20/765393220.db2.gz XBBNIGAWRWNTAN-UHFFFAOYSA-N 0 0 167.208 0.574 10 0 ACAERN COCCc1cnc(N)c(F)c1 1249940226 765393921 /nfs/dbraw/zinc/39/39/21/765393921.db2.gz NCUPBGVLALPDNF-UHFFFAOYSA-N 0 0 170.187 0.992 10 0 ACAERN C[C@H]1C[C@@H](C)C[C@]([NH3+])(c2nnn[n-]2)C1 251741311 1424443862 /nfs/dbraw/zinc/44/38/62/1424443862.db2.gz CUHHGVHZCFKKEW-SRSLHRDFSA-N 0 0 195.270 0.810 10 0 ACAERN Cc1ccc([C@@H]([NH3+])c2nnn[n-]2)cc1 19729441 1424446160 /nfs/dbraw/zinc/44/61/60/1424446160.db2.gz IEQNUVLGBDEXEN-MRVPVSSYSA-N 0 0 189.222 0.556 10 0 ACAERN C[C@H]([NH2+]Cc1cc[nH]c1)c1nnn[n-]1 85579660 1424446942 /nfs/dbraw/zinc/44/69/42/1424446942.db2.gz HIPTUZBOWWYONR-LURJTMIESA-N 0 0 192.226 0.379 10 0 ACAERN CC(C)C1CC([NH2+]Cc2nnn[n-]2)C1 232538368 1424449374 /nfs/dbraw/zinc/44/93/74/1424449374.db2.gz BSXDOECGPDYRPQ-UHFFFAOYSA-N 0 0 195.270 0.724 10 0 ACAERN CC(C)[C@H](C)[C@H]([NH3+])c1nnn[n-]1 306993551 1424450869 /nfs/dbraw/zinc/45/08/69/1424450869.db2.gz ZSXIDPCXLAHGEQ-WDSKDSINSA-N 0 0 169.232 0.492 10 0 ACAERN C[C@H]([NH2+][C@@H]1CC[C@@H]1C)c1nnn[n-]1 306339719 1424455238 /nfs/dbraw/zinc/45/52/38/1424455238.db2.gz ZHHHEYJYTJLLJZ-LYFYHCNISA-N 0 0 181.243 0.649 10 0 ACAERN CC[C@H](C)[NH2+]C[C@@H](C)c1nnn[n-]1 95275691 1424454273 /nfs/dbraw/zinc/45/42/73/1424454273.db2.gz AWGKRMHNBOSHPI-RQJHMYQMSA-N 0 0 183.259 0.691 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@H]1C[C@@H]1C1CC1 716656140 1424455212 /nfs/dbraw/zinc/45/52/12/1424455212.db2.gz DEHDKQHYUGQICE-RITPCOANSA-N 0 0 165.200 0.057 10 0 ACAERN C[C@@H]1CC[C@]([NH3+])(c2nnn[n-]2)C[C@H]1C 251762179 1424455449 /nfs/dbraw/zinc/45/54/49/1424455449.db2.gz KGFIKQZJVZIAKG-ZXFLCMHBSA-N 0 0 195.270 0.810 10 0 ACAERN C[N@@H+]1CCC[C@@H]1CCc1nnn[n-]1 95327149 1424455725 /nfs/dbraw/zinc/45/57/25/1424455725.db2.gz CPGIFULWNYBMTP-SSDOTTSWSA-N 0 0 181.243 0.227 10 0 ACAERN CC[C@H](COC)[NH2+][C@@H](C)c1nnn[n-]1 70624324 1424456364 /nfs/dbraw/zinc/45/63/64/1424456364.db2.gz DCKXLRYSPOPNHC-NKWVEPMBSA-N 0 0 199.258 0.275 10 0 ACAERN C[C@@H]1CCC[C@H]1[NH2+]CCc1nnn[n-]1 95254785 1424456645 /nfs/dbraw/zinc/45/66/45/1424456645.db2.gz IDWJCKDCCWIRNI-HTQZYQBOSA-N 0 0 195.270 0.520 10 0 ACAERN CC[C@H](C)[C@@H](C)[NH2+]CCc1nnn[n-]1 95274607 1424459389 /nfs/dbraw/zinc/45/93/89/1424459389.db2.gz BIADCICVSDIUPI-JGVFFNPUSA-N 0 0 197.286 0.766 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)[C@H]1CCCSC1 307491764 1424469209 /nfs/dbraw/zinc/46/92/09/1424469209.db2.gz IICAQDLJOXLGSW-WDSKDSINSA-N 0 0 199.283 0.343 10 0 ACAERN CC(C)C([NH3+])(c1nnn[n-]1)C(C)C 306583952 1424465783 /nfs/dbraw/zinc/46/57/83/1424465783.db2.gz RKFDZCUFYGFEDX-UHFFFAOYSA-N 0 0 183.259 0.666 10 0 ACAERN C[C@@H]([NH2+][C@H]1CCCOC1)c1nnn[n-]1 70014074 1424466687 /nfs/dbraw/zinc/46/66/87/1424466687.db2.gz WDBVKZFCWJEXQL-RQJHMYQMSA-N 0 0 197.242 0.029 10 0 ACAERN CC(C)[C@@H](C[NH+](C)C)Nc1nnn[n-]1 95198435 1424473012 /nfs/dbraw/zinc/47/30/12/1424473012.db2.gz ILUCHSKXJHFXIV-SSDOTTSWSA-N 0 0 198.274 0.198 10 0 ACAERN C1C[NH2+]C[C@@H](CSc2nnn[n-]2)C1 214183023 1424479018 /nfs/dbraw/zinc/47/90/18/1424479018.db2.gz RDAKBDZIHGPNCG-LURJTMIESA-N 0 0 199.283 0.291 10 0 ACAERN CC(=O)NCCc1ccncn1 1250017022 765440183 /nfs/dbraw/zinc/44/01/83/765440183.db2.gz WIEOZEUEUMDXTI-UHFFFAOYSA-N 0 0 165.196 0.155 10 0 ACAERN CC[C@@H](C)C[NH2+]C[C@H](C)c1nnn[n-]1 95259596 1424481844 /nfs/dbraw/zinc/48/18/44/1424481844.db2.gz LOVYURPQKVTKQU-SFYZADRCSA-N 0 0 197.286 0.939 10 0 ACAERN CC(C)[C@H](C)C[NH2+]CCc1nnn[n-]1 95228947 1424483699 /nfs/dbraw/zinc/48/36/99/1424483699.db2.gz DLKPXTYKYHBNTH-MRVPVSSYSA-N 0 0 197.286 0.624 10 0 ACAERN OCCNc1ncc(C2CC2)cn1 1250032831 765442965 /nfs/dbraw/zinc/44/29/65/765442965.db2.gz JVCAWKJECZBWPB-UHFFFAOYSA-N 0 0 179.223 0.758 10 0 ACAERN [NH3+][C@@H](CC(F)(F)F)c1nnn[n-]1 95118427 1424484437 /nfs/dbraw/zinc/48/44/37/1424484437.db2.gz SHHUGSSQMBLEOD-REOHCLBHSA-N 0 0 181.121 0.152 10 0 ACAERN CC(C)[C@@H](C)[NH2+]CCCc1nnn[n-]1 95203571 1424491404 /nfs/dbraw/zinc/49/14/04/1424491404.db2.gz DFDCWYJAOMDJPQ-MRVPVSSYSA-N 0 0 197.286 0.766 10 0 ACAERN C[C@@H]([NH2+]CCCc1nnn[n-]1)C1CC1 95238240 1424492231 /nfs/dbraw/zinc/49/22/31/1424492231.db2.gz DCEGKCSHFCCPLK-SSDOTTSWSA-N 0 0 195.270 0.520 10 0 ACAERN CC[C@@H]1CCC[C@@]1([NH3+])c1nnn[n-]1 229664946 1424497732 /nfs/dbraw/zinc/49/77/32/1424497732.db2.gz DORCRKFFQBKFDW-SVRRBLITSA-N 0 0 181.243 0.564 10 0 ACAERN C[NH2+]Cc1ccc(-c2nnn[n-]2)cc1 42191818 1424501741 /nfs/dbraw/zinc/50/17/41/1424501741.db2.gz KOCLGCDGYSFODD-UHFFFAOYSA-N 0 0 189.222 0.586 10 0 ACAERN CC[C@@H](COC)[NH2+][C@H](C)c1nnn[n-]1 70624325 1424501909 /nfs/dbraw/zinc/50/19/09/1424501909.db2.gz DCKXLRYSPOPNHC-RQJHMYQMSA-N 0 0 199.258 0.275 10 0 ACAERN CC(C)C[N@H+](Cc1nnn[n-]1)C1CC1 95206973 1424503864 /nfs/dbraw/zinc/50/38/64/1424503864.db2.gz SKFXRVGHBZWSCI-UHFFFAOYSA-N 0 0 195.270 0.820 10 0 ACAERN CC[C@](C)(OC)[C@@H]([NH3+])c1nnn[n-]1 320313575 1424503934 /nfs/dbraw/zinc/50/39/34/1424503934.db2.gz RHVQXXQKAKYGFU-FSPLSTOPSA-N 0 0 185.231 0.015 10 0 ACAERN Cc1ccccc1[C@H]([NH3+])c1nnn[n-]1 19729438 1424505734 /nfs/dbraw/zinc/50/57/34/1424505734.db2.gz CLRZLHZHOFMQHN-QMMMGPOBSA-N 0 0 189.222 0.556 10 0 ACAERN CCOC[C@@H](C)[NH2+][C@@H](C)c1nnn[n-]1 95302902 1424507092 /nfs/dbraw/zinc/50/70/92/1424507092.db2.gz KTZXDOSPMBUXLC-RQJHMYQMSA-N 0 0 199.258 0.275 10 0 ACAERN CCOC[C@@H](C)[NH2+][C@H](C)c1nnn[n-]1 95302904 1424510385 /nfs/dbraw/zinc/51/03/85/1424510385.db2.gz KTZXDOSPMBUXLC-RNFRBKRXSA-N 0 0 199.258 0.275 10 0 ACAERN C[C@@H]1C[C@H]([NH2+]Cc2nnn[n-]2)[C@@H]1C 307750577 1424511189 /nfs/dbraw/zinc/51/11/89/1424511189.db2.gz KMTNYBPUBIOKOH-QYNIQEEDSA-N 0 0 181.243 0.334 10 0 ACAERN C[C@H]1CC[C@@]([NH3+])(c2nnn[n-]2)C1 70645259 1424512604 /nfs/dbraw/zinc/51/26/04/1424512604.db2.gz XOJLTJWSTPXDBQ-FSPLSTOPSA-N 0 0 167.216 0.174 10 0 ACAERN CC(C)C[N@H+](C)CCc1nnn[n-]1 95207442 1424515168 /nfs/dbraw/zinc/51/51/68/1424515168.db2.gz BKIGWJKQAGRGMZ-UHFFFAOYSA-N 0 0 183.259 0.330 10 0 ACAERN C[C@@H](CC1CCC1)[NH2+]Cc1nnn[n-]1 229694054 1424516887 /nfs/dbraw/zinc/51/68/87/1424516887.db2.gz NKRNBEGIZAXYIU-ZETCQYMHSA-N 0 0 195.270 0.868 10 0 ACAERN CCN(Cc1ccco1)c1nnn[n-]1 693692376 1424517543 /nfs/dbraw/zinc/51/75/43/1424517543.db2.gz UYLGZXNRNXIDDS-UHFFFAOYSA-N 0 0 193.210 0.819 10 0 ACAERN C[NH2+]C[C@@H](CC(C)C)c1nnn[n-]1 258484461 1424526492 /nfs/dbraw/zinc/52/64/92/1424526492.db2.gz BTLSMSYGBSHPOM-SSDOTTSWSA-N 0 0 183.259 0.549 10 0 ACAERN CCC[C@]([NH3+])(c1nnn[n-]1)C1CC1 308204823 1424528301 /nfs/dbraw/zinc/52/83/01/1424528301.db2.gz XWUGHXAQVJWXGI-MRVPVSSYSA-N 0 0 181.243 0.564 10 0 ACAERN CC(C)[C@@H](C)Nc1nnn[n-]1 95195400 1424531038 /nfs/dbraw/zinc/53/10/38/1424531038.db2.gz KGGDIXKEYBODGI-RXMQYKEDSA-N 0 0 155.205 0.656 10 0 ACAERN CCC(CC)[NH2+]Cc1nnn[n-]1 44927844 1424532414 /nfs/dbraw/zinc/53/24/14/1424532414.db2.gz ZDIFDUHJASRZLZ-UHFFFAOYSA-N 0 0 169.232 0.478 10 0 ACAERN C1CCC([NH2+]CCc2nnn[n-]2)C1 42191800 1424536894 /nfs/dbraw/zinc/53/68/94/1424536894.db2.gz BNRRQKSKJMNEEP-UHFFFAOYSA-N 0 0 181.243 0.274 10 0 ACAERN CC1(C)C[C@H]1[C@](C)([NH3+])c1nnn[n-]1 306860773 1424537433 /nfs/dbraw/zinc/53/74/33/1424537433.db2.gz GKWDASOZUMFFOD-XRGYYRRGSA-N 0 0 181.243 0.420 10 0 ACAERN CCC[N@H+](Cc1nnn[n-]1)C1CC1 95289452 1424538878 /nfs/dbraw/zinc/53/88/78/1424538878.db2.gz JHMNQUNIMKVDQQ-UHFFFAOYSA-N 0 0 181.243 0.574 10 0 ACAERN C[C@H]1CC[C@@](C[NH3+])(Cc2nn[n-]n2)C1 38416555 1424538928 /nfs/dbraw/zinc/53/89/28/1424538928.db2.gz GZTMHLUMLNNQMG-CBAPKCEASA-N 0 0 195.270 0.507 10 0 ACAERN C[C@@H](Nc1cc[nH+]cc1)c1nnn[n-]1 44931467 1424541343 /nfs/dbraw/zinc/54/13/43/1424541343.db2.gz AKGWXBVHDYFFKG-ZCFIWIBFSA-N 0 0 190.210 0.768 10 0 ACAERN C[C@H](C[NH2+]CC1(C)CC1)c1nnn[n-]1 687314599 1424541519 /nfs/dbraw/zinc/54/15/19/1424541519.db2.gz GGFDYFJLJVENAY-SSDOTTSWSA-N 0 0 195.270 0.693 10 0 ACAERN CCCC[C@@H]([NH3+])c1nnn[n-]1 41053573 1424541601 /nfs/dbraw/zinc/54/16/01/1424541601.db2.gz HESRAZVESUVRCO-RXMQYKEDSA-N 0 0 155.205 0.390 10 0 ACAERN C[C@H](CC[NH3+])SCc1nn[n-]n1 308036910 1424544676 /nfs/dbraw/zinc/54/46/76/1424544676.db2.gz KYFOZFWBBXPMPO-RXMQYKEDSA-N 0 0 187.272 0.170 10 0 ACAERN CC1([C@H]([NH3+])c2nnn[n-]2)CCCC1 307050653 1424545552 /nfs/dbraw/zinc/54/55/52/1424545552.db2.gz RNPANNNGUINZIM-ZCFIWIBFSA-N 0 0 181.243 0.780 10 0 ACAERN CC[C@@H](C)C[C@@H](C[NH3+])c1nnn[n-]1 38523430 1424558445 /nfs/dbraw/zinc/55/84/45/1424558445.db2.gz XZTNSYTXLIHCOV-RQJHMYQMSA-N 0 0 183.259 0.678 10 0 ACAERN C[C@H](C[NH2+]C1CCC1)c1nnn[n-]1 95228825 1424566343 /nfs/dbraw/zinc/56/63/43/1424566343.db2.gz HDBKHIUPNDCWAF-ZCFIWIBFSA-N 0 0 181.243 0.445 10 0 ACAERN C[C@H]1CC[C@@H]1[NH2+]Cc1nnn[n-]1 306508702 1424571391 /nfs/dbraw/zinc/57/13/91/1424571391.db2.gz IPGDVPAOKFPIMK-WDSKDSINSA-N 0 0 167.216 0.088 10 0 ACAERN COCCC[N@H+](C)[C@@H](C)c1nnn[n-]1 95137789 1424574832 /nfs/dbraw/zinc/57/48/32/1424574832.db2.gz IGNJAFZTEGSYHD-ZETCQYMHSA-N 0 0 199.258 0.229 10 0 ACAERN C1CC[NH+](CCCc2nnn[n-]2)C1 49333483 1424576252 /nfs/dbraw/zinc/57/62/52/1424576252.db2.gz JUYYYMMKEIIJLS-UHFFFAOYSA-N 0 0 181.243 0.228 10 0 ACAERN CCC[N@H+](C)C[C@@H](C)c1nnn[n-]1 95290663 1424576508 /nfs/dbraw/zinc/57/65/08/1424576508.db2.gz CWXUFNJYSNDUCJ-SSDOTTSWSA-N 0 0 183.259 0.645 10 0 ACAERN CCC(CC)[NH2+]CCc1nnn[n-]1 95162712 1424587567 /nfs/dbraw/zinc/58/75/67/1424587567.db2.gz ZWWWSTXEBDZWEO-UHFFFAOYSA-N 0 0 183.259 0.520 10 0 ACAERN COC(C)(C)C[C@@H]([NH3+])c1nnn[n-]1 234593035 1424588629 /nfs/dbraw/zinc/58/86/29/1424588629.db2.gz OTLPITMYXXBHGS-RXMQYKEDSA-N 0 0 185.231 0.015 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)[C@H]1CC1(C)C 307719228 1424589545 /nfs/dbraw/zinc/58/95/45/1424589545.db2.gz QUMXKCXQJBYPDD-IMTBSYHQSA-N 0 0 195.270 0.810 10 0 ACAERN [NH3+][C@H](CC(F)(F)F)c1nnn[n-]1 95118428 1424590137 /nfs/dbraw/zinc/59/01/37/1424590137.db2.gz SHHUGSSQMBLEOD-UWTATZPHSA-N 0 0 181.121 0.152 10 0 ACAERN CC[C@H]1CCCC[C@@]1([NH3+])c1nnn[n-]1 70568941 1424590261 /nfs/dbraw/zinc/59/02/61/1424590261.db2.gz ITSWQGCMLLWUBZ-CBAPKCEASA-N 0 0 195.270 0.954 10 0 ACAERN CCC[C@H](CC)[NH2+]Cc1nnn[n-]1 95288327 1424594360 /nfs/dbraw/zinc/59/43/60/1424594360.db2.gz HAIXHEIAPISKOJ-ZETCQYMHSA-N 0 0 183.259 0.868 10 0 ACAERN C[C@@H]1C[C@@H]1[C@](C)([NH3+])c1nnn[n-]1 306381943 1424595435 /nfs/dbraw/zinc/59/54/35/1424595435.db2.gz SMOQNWUXZKPWAS-ZDLURKLDSA-N 0 0 167.216 0.030 10 0 ACAERN C[C@H]1CC[C@@H](C)C[C@]1([NH3+])c1nnn[n-]1 222383152 1424598077 /nfs/dbraw/zinc/59/80/77/1424598077.db2.gz PKGNSYREOYDUTK-BKPPORCPSA-N 0 0 195.270 0.810 10 0 ACAERN COCC[C@@H](C)[NH2+][C@@H](C)c1nnn[n-]1 45039044 1424600963 /nfs/dbraw/zinc/60/09/63/1424600963.db2.gz YVWRCHGBDSVJSL-RQJHMYQMSA-N 0 0 199.258 0.275 10 0 ACAERN CC[C@@H]1CC[C@H]([NH2+]Cc2nnn[n-]2)C1 70643771 1424601627 /nfs/dbraw/zinc/60/16/27/1424601627.db2.gz YOEULSSOUSHNOH-SFYZADRCSA-N 0 0 195.270 0.868 10 0 ACAERN C[C@H](NC(=[NH2+])C(C)(C)C)c1nnn[n-]1 62992456 1424602281 /nfs/dbraw/zinc/60/22/81/1424602281.db2.gz NZVVKQZWLKLQAP-YFKPBYRVSA-N 0 0 196.258 0.874 10 0 ACAERN CC[C@H]1CC[C@@]([NH3+])(c2nnn[n-]2)C1 70645255 1424603806 /nfs/dbraw/zinc/60/38/06/1424603806.db2.gz BQWWXJQJLXGTDN-XPUUQOCRSA-N 0 0 181.243 0.564 10 0 ACAERN CC(C)CC[NH2+]CCc1nnn[n-]1 95149767 1424610391 /nfs/dbraw/zinc/61/03/91/1424610391.db2.gz PANCTDDDCUMMCK-UHFFFAOYSA-N 0 0 183.259 0.378 10 0 ACAERN [NH3+][C@@H](c1ccc(F)cc1)c1nnn[n-]1 19729445 1424611441 /nfs/dbraw/zinc/61/14/41/1424611441.db2.gz HDXDTAPUUWXEFG-ZETCQYMHSA-N 0 0 193.185 0.387 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCCOC1)c1nnn[n-]1 70014056 1424613524 /nfs/dbraw/zinc/61/35/24/1424613524.db2.gz WDBVKZFCWJEXQL-NKWVEPMBSA-N 0 0 197.242 0.029 10 0 ACAERN CCC(CC)C[NH2+]Cc1nnn[n-]1 44927788 1424614966 /nfs/dbraw/zinc/61/49/66/1424614966.db2.gz KBVHBVWLODZADY-UHFFFAOYSA-N 0 0 183.259 0.726 10 0 ACAERN CCC(C)(C)[C@@H]([NH3+])c1nnn[n-]1 306819347 1424615035 /nfs/dbraw/zinc/61/50/35/1424615035.db2.gz CPRVGOCERFOKHN-YFKPBYRVSA-N 0 0 169.232 0.636 10 0 ACAERN CC(C)[NH2+]CCCc1nnn[n-]1 95209060 1424617010 /nfs/dbraw/zinc/61/70/10/1424617010.db2.gz NOVGIDUWHCGNMN-UHFFFAOYSA-N 0 0 169.232 0.130 10 0 ACAERN c1ccc(CNc2nnn[n-]2)nc1 83340249 1424623289 /nfs/dbraw/zinc/62/32/89/1424623289.db2.gz QMYRBHYXWPUDSG-UHFFFAOYSA-N 0 0 176.183 0.207 10 0 ACAERN C(C[NH2+]C1CCC1)Cc1nnn[n-]1 95108838 1424624190 /nfs/dbraw/zinc/62/41/90/1424624190.db2.gz CBWJMIUIBAHDRB-UHFFFAOYSA-N 0 0 181.243 0.274 10 0 ACAERN CCC(=[NH2+])N[C@@H](C)c1nnn[n-]1 62992448 1424624493 /nfs/dbraw/zinc/62/44/93/1424624493.db2.gz YQQMJLGULAGQKM-BYPYZUCNSA-N 0 0 168.204 0.238 10 0 ACAERN CC[C@](C)(C[NH2+]Cc1nnn[n-]1)OC 319439982 1424625887 /nfs/dbraw/zinc/62/58/87/1424625887.db2.gz LICKSOWUAXTXEL-MRVPVSSYSA-N 0 0 199.258 0.104 10 0 ACAERN CC(C)[N@@H+]1CC[C@@H](c2nnn[n-]2)C1 95208026 1424633209 /nfs/dbraw/zinc/63/32/09/1424633209.db2.gz MZSBVNIWZZDBOC-SSDOTTSWSA-N 0 0 181.243 0.397 10 0 ACAERN CC[C@@H](C)[C@H](C)[NH2+]Cc1nnn[n-]1 44928136 1424639233 /nfs/dbraw/zinc/63/92/33/1424639233.db2.gz QCRCLHGROFSZRB-RQJHMYQMSA-N 0 0 183.259 0.724 10 0 ACAERN C[C@H]([C@@H]([NH3+])c1nnn[n-]1)C(C)(C)C 307139232 1424648582 /nfs/dbraw/zinc/64/85/82/1424648582.db2.gz CKOZWFMNWPEMMQ-PHDIDXHHSA-N 0 0 183.259 0.882 10 0 ACAERN C1CC[C@@H]2C[C@@H](c3nnn[n-]3)[NH2+][C@H]2C1 237999950 1424651367 /nfs/dbraw/zinc/65/13/67/1424651367.db2.gz MYSVCJAEXAAPHR-CSMHCCOUSA-N 0 0 193.254 0.793 10 0 ACAERN C(C[NH2+]CC1CCC1)Cc1nnn[n-]1 95121568 1424651895 /nfs/dbraw/zinc/65/18/95/1424651895.db2.gz HJGDFKBYVXPPKJ-UHFFFAOYSA-N 0 0 195.270 0.522 10 0 ACAERN CC1CC[NH+](CCc2nnn[n-]2)CC1 95160785 1424652436 /nfs/dbraw/zinc/65/24/36/1424652436.db2.gz XEVMKIYGVGURRK-UHFFFAOYSA-N 0 0 195.270 0.474 10 0 ACAERN C[C@@H]1[C@@H]([NH2+]CCc2nnn[n-]2)C[C@H]1C 308566494 1424655792 /nfs/dbraw/zinc/65/57/92/1424655792.db2.gz HYLVXSSUWBHBEC-CSMHCCOUSA-N 0 0 195.270 0.376 10 0 ACAERN [NH3+]C1(c2nnn[n-]2)CC2CCC1C2 251018064 1424656835 /nfs/dbraw/zinc/65/68/35/1424656835.db2.gz DPXACDLLJLKMAG-HAFWLYHUSA-N 0 0 179.227 0.174 10 0 ACAERN CCCC[NH2+]C[C@@H](C)c1nnn[n-]1 95277565 1424661211 /nfs/dbraw/zinc/66/12/11/1424661211.db2.gz AMDPLLLVZUUFDX-SSDOTTSWSA-N 0 0 183.259 0.693 10 0 ACAERN CC(C)(C)[C@@H](C[NH3+])c1nnn[n-]1 83963292 1424661959 /nfs/dbraw/zinc/66/19/59/1424661959.db2.gz GPUDDWDRFQGLDZ-YFKPBYRVSA-N 0 0 169.232 0.288 10 0 ACAERN CC[C@H]([NH2+]Cc1nnn[n-]1)C1CCC1 322390543 1424665458 /nfs/dbraw/zinc/66/54/58/1424665458.db2.gz OGWCKSLJOFJUOE-QMMMGPOBSA-N 0 0 195.270 0.868 10 0 ACAERN CC1(C)CC(C[NH3+])(Cc2nn[n-]n2)C1 38866384 1424670702 /nfs/dbraw/zinc/67/07/02/1424670702.db2.gz UFVINVWJPMFWGQ-UHFFFAOYSA-N 0 0 195.270 0.507 10 0 ACAERN CCCCCC[NH2+]Cc1nnn[n-]1 44927327 1424673379 /nfs/dbraw/zinc/67/33/79/1424673379.db2.gz FSEGSINNLARYHN-UHFFFAOYSA-N 0 0 183.259 0.870 10 0 ACAERN C[C@@H]1CC[C@@](C[NH3+])(Cc2nn[n-]n2)C1 38416554 1424674242 /nfs/dbraw/zinc/67/42/42/1424674242.db2.gz GZTMHLUMLNNQMG-APPZFPTMSA-N 0 0 195.270 0.507 10 0 ACAERN C1=C[C@@H]2[C@@H](C1)C[C@@H]2[NH2+]Cc1nnn[n-]1 70125484 1424674408 /nfs/dbraw/zinc/67/44/08/1424674408.db2.gz VMESNWSIDRSTDK-RNJXMRFFSA-N 0 0 191.238 0.254 10 0 ACAERN CC[N@@H+]1CCC[C@H]1CNc1nnn[n-]1 95282744 1424678911 /nfs/dbraw/zinc/67/89/11/1424678911.db2.gz PTDGUGCBUXXAPJ-ZETCQYMHSA-N 0 0 196.258 0.096 10 0 ACAERN C[C@@H](C[NH2+]C1CCCC1)c1nnn[n-]1 95246603 1424680503 /nfs/dbraw/zinc/68/05/03/1424680503.db2.gz IGWIRHIELTVRIW-ZETCQYMHSA-N 0 0 195.270 0.835 10 0 ACAERN CC[C@@H]1CC[C@@]([NH3+])(c2nnn[n-]2)C1 70645254 1424681739 /nfs/dbraw/zinc/68/17/39/1424681739.db2.gz BQWWXJQJLXGTDN-SVRRBLITSA-N 0 0 181.243 0.564 10 0 ACAERN CC(C)(C)C(=[NH2+])NCCc1nnn[n-]1 308458546 1424682686 /nfs/dbraw/zinc/68/26/86/1424682686.db2.gz DYRLBHQYSUERRE-UHFFFAOYSA-N 0 0 196.258 0.355 10 0 ACAERN C[C@H]1[C@H](C)CCC[C@]1([NH3+])c1nnn[n-]1 251865266 1424683336 /nfs/dbraw/zinc/68/33/36/1424683336.db2.gz QDUZXNCRUPOBBF-BKPPORCPSA-N 0 0 195.270 0.810 10 0 ACAERN C[N@@H+]1CC[C@@H](CSc2nnn[n-]2)C1 307093598 1424684849 /nfs/dbraw/zinc/68/48/49/1424684849.db2.gz OBFDOQYXGYRWDK-ZCFIWIBFSA-N 0 0 199.283 0.244 10 0 ACAERN CSC1([C@@H]([NH3+])c2nnn[n-]2)CCC1 307110997 1424688397 /nfs/dbraw/zinc/68/83/97/1424688397.db2.gz NYJMQPDGRYJBHP-YFKPBYRVSA-N 0 0 199.283 0.485 10 0 ACAERN [NH3+]C[C@H](c1nnn[n-]1)C1CCCCC1 3987280 1424688446 /nfs/dbraw/zinc/68/84/46/1424688446.db2.gz LWKWVEBYSVTKEZ-QMMMGPOBSA-N 0 0 195.270 0.822 10 0 ACAERN CC[C@H](C)C[NH2+]C[C@@H](C)c1nnn[n-]1 95259595 1424688839 /nfs/dbraw/zinc/68/88/39/1424688839.db2.gz LOVYURPQKVTKQU-JGVFFNPUSA-N 0 0 197.286 0.939 10 0 ACAERN CC(C)(C)C[NH2+]CCc1nnn[n-]1 95114062 1424688869 /nfs/dbraw/zinc/68/88/69/1424688869.db2.gz JKQNNXWBXUZYSS-UHFFFAOYSA-N 0 0 183.259 0.378 10 0 ACAERN C[C@H](Nc1nnn[n-]1)C1CC1 95201878 1424690051 /nfs/dbraw/zinc/69/00/51/1424690051.db2.gz ROGQROJZWASUPO-BYPYZUCNSA-N 0 0 153.189 0.410 10 0 ACAERN C[C@H]([NH2+]Cc1nnn[n-]1)C1CC1 44927856 1424692771 /nfs/dbraw/zinc/69/27/71/1424692771.db2.gz IDEJWZXAKAUSHN-YFKPBYRVSA-N 0 0 167.216 0.088 10 0 ACAERN CCCC[C@H](C)[NH2+]CCc1nnn[n-]1 308453096 1424693042 /nfs/dbraw/zinc/69/30/42/1424693042.db2.gz CGSMYKPOYHOBOY-QMMMGPOBSA-N 0 0 197.286 0.911 10 0 ACAERN CCC[C@@H](CC)[NH2+]Cc1nnn[n-]1 95288326 1424693766 /nfs/dbraw/zinc/69/37/66/1424693766.db2.gz HAIXHEIAPISKOJ-SSDOTTSWSA-N 0 0 183.259 0.868 10 0 ACAERN COC(C)(C)CC[NH2+]Cc1nnn[n-]1 234598562 1424698112 /nfs/dbraw/zinc/69/81/12/1424698112.db2.gz SXZHUPOAIHUWJS-UHFFFAOYSA-N 0 0 199.258 0.104 10 0 ACAERN C[NH2+][C@H](c1nnn[n-]1)c1cccs1 84455257 1424698728 /nfs/dbraw/zinc/69/87/28/1424698728.db2.gz OIFPDJRDUZPJMJ-LURJTMIESA-N 0 0 195.251 0.570 10 0 ACAERN C[C@@H]1CCC[C@@H](C)N1c1nnn[n-]1 95160317 1424710473 /nfs/dbraw/zinc/71/04/73/1424710473.db2.gz WOLZFRREQXWVSB-RNFRBKRXSA-N 0 0 181.243 0.967 10 0 ACAERN C[C@@H]1C[C@H]1[C@@](C)([NH3+])c1nnn[n-]1 306381941 1424713514 /nfs/dbraw/zinc/71/35/14/1424713514.db2.gz SMOQNWUXZKPWAS-WYDQCIBASA-N 0 0 167.216 0.030 10 0 ACAERN CCCC1(c2nnn[n-]2)CC[NH2+]CC1 258951766 1424713848 /nfs/dbraw/zinc/71/38/48/1424713848.db2.gz FELZUZCRLCGMHU-UHFFFAOYSA-N 0 0 195.270 0.621 10 0 ACAERN CC[C@@](C)(OC)[C@H]([NH3+])c1nnn[n-]1 320313576 1424713954 /nfs/dbraw/zinc/71/39/54/1424713954.db2.gz RHVQXXQKAKYGFU-IYSWYEEDSA-N 0 0 185.231 0.015 10 0 ACAERN [NH3+]CC1(Cc2nn[n-]n2)CCCC1 140047294 1424714155 /nfs/dbraw/zinc/71/41/55/1424714155.db2.gz LRYODWAGJISBEX-UHFFFAOYSA-N 0 0 181.243 0.261 10 0 ACAERN COC(C)(C)[C@H](C)[NH2+]Cc1nnn[n-]1 300800120 1424715690 /nfs/dbraw/zinc/71/56/90/1424715690.db2.gz AIPQNLSJBQPFTA-LURJTMIESA-N 0 0 199.258 0.103 10 0 ACAERN [NH3+]CCc1ccc(-c2nnn[n-]2)cc1 44397864 1424716707 /nfs/dbraw/zinc/71/67/07/1424716707.db2.gz NHBBJAXMIDTKBR-UHFFFAOYSA-N 0 0 189.222 0.368 10 0 ACAERN C1CSC[C@H]([NH2+]Cc2nnn[n-]2)C1 61589361 1424717500 /nfs/dbraw/zinc/71/75/00/1424717500.db2.gz STRLFFOKLRHTKR-ZCFIWIBFSA-N 0 0 199.283 0.185 10 0 ACAERN CC(C)[C@H](C)[NH2+]C[C@@H](C)c1nnn[n-]1 95246496 1424720196 /nfs/dbraw/zinc/72/01/96/1424720196.db2.gz GBHVWUAKVAJJTK-SFYZADRCSA-N 0 0 197.286 0.937 10 0 ACAERN C[C@H]1SCCC[C@@]1([NH3+])c1nnn[n-]1 86968934 1424721119 /nfs/dbraw/zinc/72/11/19/1424721119.db2.gz RQRAMTJQHCYDES-VDTYLAMSSA-N 0 0 199.283 0.269 10 0 ACAERN CC1(C)C[C@H]1[C@@](C)([NH3+])c1nnn[n-]1 306860771 1424721224 /nfs/dbraw/zinc/72/12/24/1424721224.db2.gz GKWDASOZUMFFOD-SVGQVSJJSA-N 0 0 181.243 0.420 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H](C)[NH2+]Cc1nnn[n-]1 322143567 1424723800 /nfs/dbraw/zinc/72/38/00/1424723800.db2.gz HESCTAROYCNYNN-QYNIQEEDSA-N 0 0 181.243 0.334 10 0 ACAERN C[C@H]([C@H]([NH3+])c1nnn[n-]1)C(C)(C)C 307139234 1424726333 /nfs/dbraw/zinc/72/63/33/1424726333.db2.gz CKOZWFMNWPEMMQ-RITPCOANSA-N 0 0 183.259 0.882 10 0 ACAERN C[C@H](C[NH2+]CC(C)(C)C)c1nnn[n-]1 95246636 1424733610 /nfs/dbraw/zinc/73/36/10/1424733610.db2.gz XGRPOTTVUZNYBS-SSDOTTSWSA-N 0 0 197.286 0.939 10 0 ACAERN C[C@@H]1CCC[C@@H]1[NH2+]CCc1nnn[n-]1 95254783 1424736486 /nfs/dbraw/zinc/73/64/86/1424736486.db2.gz IDWJCKDCCWIRNI-SFYZADRCSA-N 0 0 195.270 0.520 10 0 ACAERN CCCCCC[NH2+]CCc1nnn[n-]1 308476385 1424736713 /nfs/dbraw/zinc/73/67/13/1424736713.db2.gz KQXMZQDLOREYNG-UHFFFAOYSA-N 0 0 197.286 0.912 10 0 ACAERN CC(C)C[NH2+]C[C@@H](C)c1nnn[n-]1 95246639 1424736904 /nfs/dbraw/zinc/73/69/04/1424736904.db2.gz OIFIXTARRMYALL-SSDOTTSWSA-N 0 0 183.259 0.549 10 0 ACAERN C[C@@H](C[NH2+]C1CCC1)c1nnn[n-]1 95228824 1424740649 /nfs/dbraw/zinc/74/06/49/1424740649.db2.gz HDBKHIUPNDCWAF-LURJTMIESA-N 0 0 181.243 0.445 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)[C@@H]1CCCSC1 307491762 1424748517 /nfs/dbraw/zinc/74/85/17/1424748517.db2.gz IICAQDLJOXLGSW-RITPCOANSA-N 0 0 199.283 0.343 10 0 ACAERN CC(C)C[C@H](C)[NH2+]Cc1nnn[n-]1 44927612 1424748632 /nfs/dbraw/zinc/74/86/32/1424748632.db2.gz YULRDIJCDUTVRX-ZETCQYMHSA-N 0 0 183.259 0.724 10 0 ACAERN Cc1cc(CNc2nnn[n-]2)on1 95321289 1424748966 /nfs/dbraw/zinc/74/89/66/1424748966.db2.gz OTBYULNPGITBRY-UHFFFAOYSA-N 0 0 180.171 0.108 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CCCC12CCC2 306987376 1424752082 /nfs/dbraw/zinc/75/20/82/1424752082.db2.gz YWFQDDQWWBHTGC-VIFPVBQESA-N 0 0 193.254 0.708 10 0 ACAERN C[C@@H]1CCN(c2nnn[n-]2)C1 209827307 1424757152 /nfs/dbraw/zinc/75/71/52/1424757152.db2.gz ZATCQLQJJCBUAO-RXMQYKEDSA-N 0 0 153.189 0.046 10 0 ACAERN CC(C)CC[NH2+]C[C@@H](C)c1nnn[n-]1 95246711 1424758545 /nfs/dbraw/zinc/75/85/45/1424758545.db2.gz BLWHEWWGFYWDOU-MRVPVSSYSA-N 0 0 197.286 0.939 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)c1cccs1 19729429 1424759551 /nfs/dbraw/zinc/75/95/51/1424759551.db2.gz YRITVIFJOIXJTR-YFKPBYRVSA-N 0 0 181.224 0.309 10 0 ACAERN C1CC(Nc2nnn[n-]2)C1 95119390 1424762050 /nfs/dbraw/zinc/76/20/50/1424762050.db2.gz ZEESPXOLKRVKCK-UHFFFAOYSA-N 0 0 139.162 0.164 10 0 ACAERN c1cn(CCCc2nn[n-]n2)cn1 49328590 1424763596 /nfs/dbraw/zinc/76/35/96/1424763596.db2.gz JZLQCCQLLHJXHF-UHFFFAOYSA-N 0 0 178.199 0.029 10 0 ACAERN CC(C)[N@@H+]1CCC[C@@H](c2nnn[n-]2)C1 95209007 1424763692 /nfs/dbraw/zinc/76/36/92/1424763692.db2.gz AZMAOBYFAXKFME-MRVPVSSYSA-N 0 0 195.270 0.788 10 0 ACAERN C([NH2+][C@@H]1CC[C@H]2C[C@H]21)c1nnn[n-]1 307250737 1424765594 /nfs/dbraw/zinc/76/55/94/1424765594.db2.gz MRCCYEGBZBMBGM-RRKCRQDMSA-N 0 0 179.227 0.088 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)C1CCCC1 307144063 1424766291 /nfs/dbraw/zinc/76/62/91/1424766291.db2.gz FSWPTQMEYFPKJX-SECBINFHSA-N 0 0 195.270 0.954 10 0 ACAERN CCC[C@H](C)C[NH2+]Cc1nnn[n-]1 44928083 1424766294 /nfs/dbraw/zinc/76/62/94/1424766294.db2.gz OMTJSPCWHLLEBM-ZETCQYMHSA-N 0 0 183.259 0.726 10 0 ACAERN C[NH+]1CCC(c2nnn[n-]2)CC1 95193385 1424768727 /nfs/dbraw/zinc/76/87/27/1424768727.db2.gz LAYHXEIUSGOGET-UHFFFAOYSA-N 0 0 167.216 0.009 10 0 ACAERN CCCC(=[NH2+])N[C@H](C)c1nnn[n-]1 62992451 1424771077 /nfs/dbraw/zinc/77/10/77/1424771077.db2.gz HCNFIJOCAOUNDN-RXMQYKEDSA-N 0 0 182.231 0.628 10 0 ACAERN C[N@@H+]1CCCC[C@@H]1CCc1nnn[n-]1 95308674 1424778246 /nfs/dbraw/zinc/77/82/46/1424778246.db2.gz LFRPNZFRUWMBGO-MRVPVSSYSA-N 0 0 195.270 0.617 10 0 ACAERN CC[C@@H](C)[NH2+]CCc1nnn[n-]1 84442421 1424778517 /nfs/dbraw/zinc/77/85/17/1424778517.db2.gz VGXQDJHIGVBRBJ-ZCFIWIBFSA-N 0 0 169.232 0.130 10 0 ACAERN CCCC[C@H]([NH3+])c1nnn[n-]1 41053572 1424783376 /nfs/dbraw/zinc/78/33/76/1424783376.db2.gz HESRAZVESUVRCO-YFKPBYRVSA-N 0 0 155.205 0.390 10 0 ACAERN CC1(C)CC[C@@H]1[NH2+]Cc1nnn[n-]1 306533609 1424787350 /nfs/dbraw/zinc/78/73/50/1424787350.db2.gz NMSDKNKDONZTAO-LURJTMIESA-N 0 0 181.243 0.478 10 0 ACAERN C[C@H]([NH2+]CCc1nnn[n-]1)C1CC1 95151945 1424794471 /nfs/dbraw/zinc/79/44/71/1424794471.db2.gz GSSHJDLICXHJRU-LURJTMIESA-N 0 0 181.243 0.130 10 0 ACAERN CCCC[NH2+]CCc1nnn[n-]1 95171173 1424795817 /nfs/dbraw/zinc/79/58/17/1424795817.db2.gz IQVZGXFQDYBUJM-UHFFFAOYSA-N 0 0 169.232 0.132 10 0 ACAERN CC(C)(C)C[C@](C)([NH3+])c1nnn[n-]1 307215622 1424797311 /nfs/dbraw/zinc/79/73/11/1424797311.db2.gz BDUISJURXPDUFH-QMMMGPOBSA-N 0 0 183.259 0.810 10 0 ACAERN C(CCc1nn[n-]n1)C[NH2+]C1CC1 95107822 1424798667 /nfs/dbraw/zinc/79/86/67/1424798667.db2.gz HNGQNGOTDKHDNU-UHFFFAOYSA-N 0 0 181.243 0.274 10 0 ACAERN C[C@@H](C[NH2+]CC1CC1)c1nnn[n-]1 95246645 1424803934 /nfs/dbraw/zinc/80/39/34/1424803934.db2.gz PUWGJLDZIMBJHQ-LURJTMIESA-N 0 0 181.243 0.303 10 0 ACAERN CC[C@@]([NH3+])(c1nnn[n-]1)C1CCCC1 307144064 1424807568 /nfs/dbraw/zinc/80/75/68/1424807568.db2.gz FSWPTQMEYFPKJX-VIFPVBQESA-N 0 0 195.270 0.954 10 0 ACAERN CC(C)C[NH2+]CCCc1nnn[n-]1 95207502 1424807649 /nfs/dbraw/zinc/80/76/49/1424807649.db2.gz VFLYIMFRFDJTGQ-UHFFFAOYSA-N 0 0 183.259 0.378 10 0 ACAERN C[C@@]([NH3+])(CC1CCC1)c1nnn[n-]1 229752880 1424808448 /nfs/dbraw/zinc/80/84/48/1424808448.db2.gz GUPVJKVIEJCMLW-MRVPVSSYSA-N 0 0 181.243 0.564 10 0 ACAERN CC[C@@H](C)[C@H](C)[NH2+]CCc1nnn[n-]1 95274608 1424808591 /nfs/dbraw/zinc/80/85/91/1424808591.db2.gz BIADCICVSDIUPI-SFYZADRCSA-N 0 0 197.286 0.766 10 0 ACAERN CC(C)=CC[NH2+]C1(c2nnn[n-]2)CC1 308517429 1424810746 /nfs/dbraw/zinc/81/07/46/1424810746.db2.gz NGDFIJPXDZCKQS-UHFFFAOYSA-N 0 0 193.254 0.745 10 0 ACAERN CCCCC[NH2+]Cc1nnn[n-]1 44928112 1424812132 /nfs/dbraw/zinc/81/21/32/1424812132.db2.gz KIWOFLXEEQOHLN-UHFFFAOYSA-N 0 0 169.232 0.480 10 0 ACAERN CC[NH2+]CCCCc1nn[n-]n1 95304762 1424816705 /nfs/dbraw/zinc/81/67/05/1424816705.db2.gz RZBLAVHIZMCHNA-UHFFFAOYSA-N 0 0 169.232 0.132 10 0 ACAERN C[N@@H+]1CCC[C@H]1CCc1nnn[n-]1 95327150 1424816817 /nfs/dbraw/zinc/81/68/17/1424816817.db2.gz CPGIFULWNYBMTP-ZETCQYMHSA-N 0 0 181.243 0.227 10 0 ACAERN CC(C)[N@@H+]1CCC[C@H]1c1nnn[n-]1 95200284 1424819803 /nfs/dbraw/zinc/81/98/03/1424819803.db2.gz NAPOLYZZVVNGOK-ZETCQYMHSA-N 0 0 181.243 0.745 10 0 ACAERN CCC[C@H](CC)[NH2+]CCc1nnn[n-]1 308477729 1424821651 /nfs/dbraw/zinc/82/16/51/1424821651.db2.gz KZXABWTVEKUOIQ-QMMMGPOBSA-N 0 0 197.286 0.911 10 0 ACAERN c1ccc(C[NH2+]Cc2nnn[n-]2)cc1 42191861 1424822527 /nfs/dbraw/zinc/82/25/27/1424822527.db2.gz XWYUHMXTOOSNQM-UHFFFAOYSA-N 0 0 189.222 0.490 10 0 ACAERN CC1(C)CC([NH3+])(c2nnn[n-]2)C1 306975127 1424824435 /nfs/dbraw/zinc/82/44/35/1424824435.db2.gz NANGVKYAMSADOH-UHFFFAOYSA-N 0 0 167.216 0.174 10 0 ACAERN C[C@H](C[NH2+]CC1CCC1)c1nnn[n-]1 95246648 1424831233 /nfs/dbraw/zinc/83/12/33/1424831233.db2.gz NVVMJEJSCYOJLX-SSDOTTSWSA-N 0 0 195.270 0.693 10 0 ACAERN CCC[C@@H](C[NH3+])c1nnn[n-]1 38916002 1424834121 /nfs/dbraw/zinc/83/41/21/1424834121.db2.gz PEGBCERQRFJTMN-YFKPBYRVSA-N 0 0 155.205 0.042 10 0 ACAERN C1=C[C@@H]2[C@H](C1)C[C@H]2[NH2+]Cc1nnn[n-]1 218514316 1424836952 /nfs/dbraw/zinc/83/69/52/1424836952.db2.gz VMESNWSIDRSTDK-BWZBUEFSSA-N 0 0 191.238 0.254 10 0 ACAERN CC[C@@](C)(C[NH2+]Cc1nnn[n-]1)OC 319439985 1424839910 /nfs/dbraw/zinc/83/99/10/1424839910.db2.gz LICKSOWUAXTXEL-QMMMGPOBSA-N 0 0 199.258 0.104 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)[C@@H]1C[C@@H]1C 306488367 1424840555 /nfs/dbraw/zinc/84/05/55/1424840555.db2.gz RAEUNZCLVXTAKT-SHYZEUOFSA-N 0 0 181.243 0.420 10 0 ACAERN CC(C)[C@@H](C)[NH2+]C[C@@H](C)c1nnn[n-]1 95246495 1424841910 /nfs/dbraw/zinc/84/19/10/1424841910.db2.gz GBHVWUAKVAJJTK-HTQZYQBOSA-N 0 0 197.286 0.937 10 0 ACAERN C[C@H](C[NH2+]CC1CC1)c1nnn[n-]1 95246646 1424847292 /nfs/dbraw/zinc/84/72/92/1424847292.db2.gz PUWGJLDZIMBJHQ-ZCFIWIBFSA-N 0 0 181.243 0.303 10 0 ACAERN CC[C@H](C)C[NH2+]Cc1nnn[n-]1 44928261 1424847410 /nfs/dbraw/zinc/84/74/10/1424847410.db2.gz RQXKEXHWTYTBPO-LURJTMIESA-N 0 0 169.232 0.335 10 0 ACAERN C[C@H]1[C@H](C)C[C@@]1([NH3+])c1nnn[n-]1 307365733 1424847884 /nfs/dbraw/zinc/84/78/84/1424847884.db2.gz MFSTXVHYVQQJJW-ZDLURKLDSA-N 0 0 167.216 0.030 10 0 ACAERN C[C@@H]1C[C@@H]([NH2+]CCc2nnn[n-]2)[C@@H]1C 308566489 1424849760 /nfs/dbraw/zinc/84/97/60/1424849760.db2.gz HYLVXSSUWBHBEC-BWZBUEFSSA-N 0 0 195.270 0.376 10 0 ACAERN CCCC[C@@H](C)[NH2+]Cc1nnn[n-]1 44928890 1424855928 /nfs/dbraw/zinc/85/59/28/1424855928.db2.gz HNJHWHZAENQSQD-SSDOTTSWSA-N 0 0 183.259 0.868 10 0 ACAERN Cc1c[nH+]ccc1NCc1nnn[n-]1 70047303 1424856998 /nfs/dbraw/zinc/85/69/98/1424856998.db2.gz PDHUKYTUXQXXFS-UHFFFAOYSA-N 0 0 190.210 0.515 10 0 ACAERN CCC[C@@H](C)[N@H+](C)Cc1nnn[n-]1 95288196 1424858354 /nfs/dbraw/zinc/85/83/54/1424858354.db2.gz GZTYUUOAOBFPLP-SSDOTTSWSA-N 0 0 183.259 0.820 10 0 ACAERN C[C@@H]1SCCC[C@]1([NH3+])c1nnn[n-]1 86968939 1424865884 /nfs/dbraw/zinc/86/58/84/1424865884.db2.gz RQRAMTJQHCYDES-CAHLUQPWSA-N 0 0 199.283 0.269 10 0 ACAERN CCC([NH3+])(CC)COCc1nn[n-]n1 95261916 1424866403 /nfs/dbraw/zinc/86/64/03/1424866403.db2.gz AHHNXJYFMZFJIP-UHFFFAOYSA-N 0 0 199.258 0.234 10 0 ACAERN C[C@H]1SCC[C@H]1[NH2+]Cc1nnn[n-]1 235652250 1424885062 /nfs/dbraw/zinc/88/50/62/1424885062.db2.gz HGAINQHHQVJZQN-PHDIDXHHSA-N 0 0 199.283 0.183 10 0 ACAERN C1CC[NH+](CCc2nnn[n-]2)CC1 95127813 1424886522 /nfs/dbraw/zinc/88/65/22/1424886522.db2.gz OLKQYVNSPPVBSI-UHFFFAOYSA-N 0 0 181.243 0.228 10 0 ACAERN CC[C@@H]1CC[C@@H]([NH2+]Cc2nnn[n-]2)C1 70643775 1424889974 /nfs/dbraw/zinc/88/99/74/1424889974.db2.gz YOEULSSOUSHNOH-HTQZYQBOSA-N 0 0 195.270 0.868 10 0 ACAERN CC(C)(C)C[C@@H](C[NH3+])c1nnn[n-]1 38916430 1424894885 /nfs/dbraw/zinc/89/48/85/1424894885.db2.gz NIAFYYRJRTUUMY-LURJTMIESA-N 0 0 183.259 0.678 10 0 ACAERN C[C@H]1C[C@H]1C[NH2+]C[C@@H](C)c1nnn[n-]1 707801579 1424917581 /nfs/dbraw/zinc/91/75/81/1424917581.db2.gz NISKEJGESZJUHQ-RNJXMRFFSA-N 0 0 195.270 0.549 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)C1CC1 83058927 1424966939 /nfs/dbraw/zinc/96/69/39/1424966939.db2.gz QEAYGUJCUIGSPL-SSDOTTSWSA-N 0 0 167.216 0.174 10 0 ACAERN COC(C)(C)[C@@H](C)n1[n-]nnc1=[NH2+] 642843337 1424982522 /nfs/dbraw/zinc/98/25/22/1424982522.db2.gz MQRBYGRNKCLOOL-RXMQYKEDSA-N 0 0 185.231 0.072 10 0 ACAERN CC[C@@H]([NH2+]Cc1nnn[n-]1)C(C)C 44928894 1425010049 /nfs/dbraw/zinc/01/00/49/1425010049.db2.gz PWMKQSYZMIVMTO-SSDOTTSWSA-N 0 0 183.259 0.724 10 0 ACAERN CN(c1nnn[n-]1)[C@H]1COC(C)(C)C1 693658595 1425019802 /nfs/dbraw/zinc/01/98/02/1425019802.db2.gz JPIZDPMUEQDNQN-ZCFIWIBFSA-N 0 0 197.242 0.203 10 0 ACAERN C[C@H]1CCC[C@@]([NH3+])(c2nnn[n-]2)CC1 83434652 1425040302 /nfs/dbraw/zinc/04/03/02/1425040302.db2.gz BQYUHLMESASBEB-CBAPKCEASA-N 0 0 195.270 0.954 10 0 ACAERN CC(C)[N@@H+]1CCC=C(c2nnn[n-]2)C1 75439341 1425078185 /nfs/dbraw/zinc/07/81/85/1425078185.db2.gz SWJGCJQADCPSDW-UHFFFAOYSA-N 0 0 193.254 0.697 10 0 ACAERN CC(C)C[N@H+](C)[C@H](C)c1nnn[n-]1 685969838 1425078258 /nfs/dbraw/zinc/07/82/58/1425078258.db2.gz ULRIDXZNKIDGMG-SSDOTTSWSA-N 0 0 183.259 0.849 10 0 ACAERN CC[C@H](C)[C@H]([NH3+])c1nnn[n-]1 5599301 1425095759 /nfs/dbraw/zinc/09/57/59/1425095759.db2.gz MBPGSKUSSWDBFL-WHFBIAKZSA-N 0 0 155.205 0.246 10 0 in-vitro,metabolite ACAERN FC1CC2(C1)CN(Cc1nn[n-]n1)C2 687716258 1425101884 /nfs/dbraw/zinc/10/18/84/1425101884.db2.gz HZUHZXCFKFLQHF-UHFFFAOYSA-N 0 0 197.217 0.134 10 0 ACAERN C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1Cn1[n-]nnc1=[NH2+] 716656275 1425117387 /nfs/dbraw/zinc/11/73/87/1425117387.db2.gz FGBSBBSRJAQWNU-NGJRWZKOSA-N 0 0 193.254 0.378 10 0 ACAERN [NH3+][C@@]1(c2nnn[n-]2)CCC12CCCC2 694441010 1425124268 /nfs/dbraw/zinc/12/42/68/1425124268.db2.gz DYILKXXQJCVTKY-SECBINFHSA-N 0 0 193.254 0.708 10 0 ACAERN CC(C)[C@@H]([NH2+]C1CC1)c1nnn[n-]1 84446841 1425153207 /nfs/dbraw/zinc/15/32/07/1425153207.db2.gz YKNSFPGWGMNOIL-SSDOTTSWSA-N 0 0 181.243 0.649 10 0 ACAERN CC(C)[C@@H]([NH2+]Cc1nnn[n-]1)C1CC1 707792972 1425170304 /nfs/dbraw/zinc/17/03/04/1425170304.db2.gz BDQSZEGAIXPFOZ-SECBINFHSA-N 0 0 195.270 0.724 10 0 ACAERN C[NH2+][C@@H](CC(C)C)c1nnn[n-]1 84442411 1425170698 /nfs/dbraw/zinc/17/06/98/1425170698.db2.gz VGKGGVOZGZBFLV-LURJTMIESA-N 0 0 169.232 0.506 10 0 ACAERN C[C@@H](Nc1nnn[n-]1)[C@H]1CCCCO1 693704515 1425193470 /nfs/dbraw/zinc/19/34/70/1425193470.db2.gz PXQLQLJDOKVFFY-RNFRBKRXSA-N 0 0 197.242 0.569 10 0 ACAERN CC(C)[C@@H]1C[C@@H](n2[n-]nnc2=[NH2+])CO1 691466401 1425220232 /nfs/dbraw/zinc/22/02/32/1425220232.db2.gz CUYRSRALAKOMSM-RQJHMYQMSA-N 0 0 197.242 0.072 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1CC[C@H]2CCC[C@H]21 722051425 1425303383 /nfs/dbraw/zinc/30/33/83/1425303383.db2.gz LHCXKURVPMVIHK-BWZBUEFSSA-N 0 0 193.254 0.837 10 0 ACAERN CC(C)(C)OCCCn1[n-]nnc1=[NH2+] 695330356 1425309119 /nfs/dbraw/zinc/30/91/19/1425309119.db2.gz SSXRQSCAJPRLKA-UHFFFAOYSA-N 0 0 199.258 0.291 10 0 ACAERN C[C@H]([NH2+][C@@H]1CC[C@H]2C[C@H]21)c1nnn[n-]1 306186255 1425339141 /nfs/dbraw/zinc/33/91/41/1425339141.db2.gz AIKLKVRUWDRPPU-RULNZFCNSA-N 0 0 193.254 0.649 10 0 ACAERN CCC[C@H]1COC[C@H]1n1[n-]nnc1=[NH2+] 829438408 1425386156 /nfs/dbraw/zinc/38/61/56/1425386156.db2.gz UMWCMXYYCIMLAD-NKWVEPMBSA-N 0 0 197.242 0.073 10 0 ACAERN C[NH2+]C1(c2nnn[n-]2)CCCC1 95189557 1425459314 /nfs/dbraw/zinc/45/93/14/1425459314.db2.gz XAGGPGPSTIVKGN-UHFFFAOYSA-N 0 0 167.216 0.188 10 0 ACAERN C[C@H]([NH2+]CC1CCC1)c1nnn[n-]1 87584647 1425470283 /nfs/dbraw/zinc/47/02/83/1425470283.db2.gz YMJIRYOUHJJMEO-LURJTMIESA-N 0 0 181.243 0.650 10 0 ACAERN CC1(C)C[C@@]1(C)[C@@H]([NH3+])c1nnn[n-]1 717031223 1425476037 /nfs/dbraw/zinc/47/60/37/1425476037.db2.gz YHXRMTLBUIKCIN-XNCJUZBTSA-N 0 0 181.243 0.636 10 0 ACAERN Cn1[n-]nnc1=[NH+]CCCCC1CC1 716341476 1425496797 /nfs/dbraw/zinc/49/67/97/1425496797.db2.gz MBWCUIWHVDITLT-UHFFFAOYSA-N 0 0 195.270 0.624 10 0 ACAERN [NH3+][C@H](c1nnn[n-]1)C1CC=CS1 725593966 1425502089 /nfs/dbraw/zinc/50/20/89/1425502089.db2.gz XRXDDRQYJFMOBU-YFKPBYRVSA-N 0 0 182.232 0.382 10 0 ACAERN C[C@H]([NH2+][C@@H]1CCO[C@@H]1C)c1nnn[n-]1 134390069 1425520935 /nfs/dbraw/zinc/52/09/35/1425520935.db2.gz ZCVWRNKXSAKOCS-RRKCRQDMSA-N 0 0 197.242 0.028 10 0 ACAERN C[C@@H](C[NH+]=c1nn[n-]n1C)C1CCC1 692882967 1425533238 /nfs/dbraw/zinc/53/32/38/1425533238.db2.gz XHXMBHWDMAQNLU-ZETCQYMHSA-N 0 0 195.270 0.480 10 0 ACAERN CC(C)C[C@@](C)([NH3+])c1nnn[n-]1 40397179 1425552552 /nfs/dbraw/zinc/55/25/52/1425552552.db2.gz PFFHQYFLZRRJDW-SSDOTTSWSA-N 0 0 169.232 0.420 10 0 in-vitro ACAERN C[C@]([NH3+])(c1nnn[n-]1)C1CCCC1 54082328 1425576420 /nfs/dbraw/zinc/57/64/20/1425576420.db2.gz YWMPFMYYUFXYNM-MRVPVSSYSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@H]([NH2+]C[C@H]1CC1(C)C)c1nnn[n-]1 700674137 1425598713 /nfs/dbraw/zinc/59/87/13/1425598713.db2.gz WLRHNNLHEZDZET-NKWVEPMBSA-N 0 0 195.270 0.896 10 0 ACAERN CC(C)[C@](C)([NH3+])c1nnn[n-]1 40397043 1425665185 /nfs/dbraw/zinc/66/51/85/1425665185.db2.gz OGLNMEFZHCEPNE-LURJTMIESA-N 0 0 155.205 0.030 10 0 ACAERN CCN(CC(C)C)c1nnn[n-]1 693692482 1425706452 /nfs/dbraw/zinc/70/64/52/1425706452.db2.gz ZAVYDJHLRNVBOK-UHFFFAOYSA-N 0 0 169.232 0.682 10 0 ACAERN CC(C)[C@@]([NH3+])(c1nnn[n-]1)C1CC1 705363872 1425766387 /nfs/dbraw/zinc/76/63/87/1425766387.db2.gz OTFPBBUMKQABLD-QMMMGPOBSA-N 0 0 181.243 0.420 10 0 ACAERN CC(C)OC(=O)Cc1cn[nH]c1 1250085504 766900836 /nfs/dbraw/zinc/90/08/36/766900836.db2.gz MEFOBGOVGRBRDI-UHFFFAOYSA-N 0 0 168.196 0.904 10 0 ACAERN NC(=O)Cc1ccc(F)cc1O 1250081191 766901082 /nfs/dbraw/zinc/90/10/82/766901082.db2.gz UZZOHLKUFWBRKF-UHFFFAOYSA-N 0 0 169.155 0.559 10 0 ACAERN CO[C@@H]1CC[C@H](C)N(c2nnn[n-]2)C1 687215528 1425782729 /nfs/dbraw/zinc/78/27/29/1425782729.db2.gz XAXJZBXUTNRJBA-NKWVEPMBSA-N 0 0 197.242 0.203 10 0 ACAERN CNc1ccc(CC(N)=O)cn1 1250081181 766905693 /nfs/dbraw/zinc/90/56/93/766905693.db2.gz UGBAEXLKNLLYLF-UHFFFAOYSA-N 0 0 165.196 0.151 10 0 ACAERN Cc1nocc1CC(N)=O 1250082670 766905849 /nfs/dbraw/zinc/90/58/49/766905849.db2.gz HZXJMSANEREUEL-UHFFFAOYSA-N 0 0 140.142 0.011 10 0 ACAERN CCC[NH2+][C@H](C)c1nnn[n-]1 44923367 1425788163 /nfs/dbraw/zinc/78/81/63/1425788163.db2.gz UEYORFIFAVWAFD-RXMQYKEDSA-N 0 0 155.205 0.260 10 0 ACAERN C([NH2+]C(C1CC1)C1CC1)c1nnn[n-]1 44927861 1425788354 /nfs/dbraw/zinc/78/83/54/1425788354.db2.gz GVNAVHAPSKUVAX-UHFFFAOYSA-N 0 0 193.254 0.478 10 0 ACAERN C[C@H]([NH2+][C@H](C)C1CC1)c1nnn[n-]1 44922856 1425800358 /nfs/dbraw/zinc/80/03/58/1425800358.db2.gz JBNFSUWNBQPXMP-RITPCOANSA-N 0 0 181.243 0.649 10 0 ACAERN CNC(=O)CC1=CCOCC1 1250111997 766926168 /nfs/dbraw/zinc/92/61/68/766926168.db2.gz YXJLICZYJBMGAV-UHFFFAOYSA-N 0 0 155.197 0.469 10 0 ACAERN CNC(=O)Cc1ccc(O)cc1C 1250111706 766926233 /nfs/dbraw/zinc/92/62/33/766926233.db2.gz PDUZYXPAQMXFFI-UHFFFAOYSA-N 0 0 179.219 0.989 10 0 ACAERN CNC(=O)Cc1ccc(NC)nc1 1250110782 766926423 /nfs/dbraw/zinc/92/64/23/766926423.db2.gz KHLOIKPPGLKFBI-UHFFFAOYSA-N 0 0 179.223 0.412 10 0 ACAERN CNC(=O)Cc1cc(C)nn1C 1250111110 766927977 /nfs/dbraw/zinc/92/79/77/766927977.db2.gz GGEONHVYHYRMDS-UHFFFAOYSA-N 0 0 167.212 0.017 10 0 ACAERN CNC(=O)Cc1conc1C 1250112371 766931736 /nfs/dbraw/zinc/93/17/36/766931736.db2.gz DLVNISBGZGEAHE-UHFFFAOYSA-N 0 0 154.169 0.272 10 0 ACAERN CCNC(=O)CC1=CCOCC1 1250136072 766933866 /nfs/dbraw/zinc/93/38/66/766933866.db2.gz KYYNOCWKTWXKFD-UHFFFAOYSA-N 0 0 169.224 0.859 10 0 ACAERN CCNC(=O)Cc1cnoc1 1250136934 766934313 /nfs/dbraw/zinc/93/43/13/766934313.db2.gz XLSCOTUENNYAMW-UHFFFAOYSA-N 0 0 154.169 0.353 10 0 ACAERN CN(C)C(=O)Cc1cnoc1 1250130583 766934942 /nfs/dbraw/zinc/93/49/42/766934942.db2.gz GQTVZCZUFAGIFC-UHFFFAOYSA-N 0 0 154.169 0.305 10 0 ACAERN CCNC(=O)Cc1cccc(OC)n1 1250138559 766936450 /nfs/dbraw/zinc/93/64/50/766936450.db2.gz IXVIWEZNJBPTRA-UHFFFAOYSA-N 0 0 194.234 0.769 10 0 ACAERN CN(C)C(=O)Cc1ccc(N)nc1 1250130075 766936573 /nfs/dbraw/zinc/93/65/73/766936573.db2.gz LYCWEZKMBLAHLH-UHFFFAOYSA-N 0 0 179.223 0.295 10 0 ACAERN CCNC(=O)Cc1ccc(N)nc1 1250135780 766937725 /nfs/dbraw/zinc/93/77/25/766937725.db2.gz BNRRYRGTKRBXFF-UHFFFAOYSA-N 0 0 179.223 0.342 10 0 ACAERN CNc1ccc(CC(=O)N(C)C)cn1 1250130704 766937811 /nfs/dbraw/zinc/93/78/11/766937811.db2.gz MAEGMAIKXMSSRQ-UHFFFAOYSA-N 0 0 193.250 0.754 10 0 ACAERN CN(C)C(=O)CC1=CCOCC1 1250130037 766937884 /nfs/dbraw/zinc/93/78/84/766937884.db2.gz JTQJOHFEYJPJRU-UHFFFAOYSA-N 0 0 169.224 0.811 10 0 ACAERN CCNC(=O)Cc1conc1C 1250139040 766941406 /nfs/dbraw/zinc/94/14/06/766941406.db2.gz NHOGSPXGQHQRQU-UHFFFAOYSA-N 0 0 168.196 0.662 10 0 ACAERN CCNC(=O)Cc1ccc(NC)nc1 1250136874 766943878 /nfs/dbraw/zinc/94/38/78/766943878.db2.gz VLCOBXDZSWRZPW-UHFFFAOYSA-N 0 0 193.250 0.802 10 0 ACAERN Cc1nocc1CC(=O)N(C)C 1250130598 766944931 /nfs/dbraw/zinc/94/49/31/766944931.db2.gz HJUNHVOFYAMHQG-UHFFFAOYSA-N 0 0 168.196 0.614 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1n1[n-]nnc1=[NH2+] 716666452 1425850666 /nfs/dbraw/zinc/85/06/66/1425850666.db2.gz ZBZZXFNNVAMNSH-JRTVQGFMSA-N 0 0 179.227 0.303 10 0 ACAERN COCCCc1cnc(N)nc1 1250302330 767020724 /nfs/dbraw/zinc/02/07/24/767020724.db2.gz BUNPSFNAIUHLEN-UHFFFAOYSA-N 0 0 167.212 0.638 10 0 ACAERN Cc1noc(Cc2cnoc2)n1 1250357202 767035244 /nfs/dbraw/zinc/03/52/44/767035244.db2.gz XLIMESUZLAVYBM-UHFFFAOYSA-N 0 0 165.152 0.957 10 0 ACAERN Nc1ccc(CC(=O)NC2CC2)cn1 1250382404 767037363 /nfs/dbraw/zinc/03/73/63/767037363.db2.gz ZDGDYBWXLYYZHC-UHFFFAOYSA-N 0 0 191.234 0.485 10 0 ACAERN O=C(Cc1cnoc1)NC1CC1 1250380966 767037428 /nfs/dbraw/zinc/03/74/28/767037428.db2.gz GMFNEJOLZVVWAK-UHFFFAOYSA-N 0 0 166.180 0.496 10 0 ACAERN CN(CCC1CCC1)c1nnn[n-]1 693681396 1425908444 /nfs/dbraw/zinc/90/84/44/1425908444.db2.gz XCXFWLGWWKJHIS-UHFFFAOYSA-N 0 0 181.243 0.826 10 0 ACAERN Cn1nccc1Cc1ncc[nH]1 1250437473 767051349 /nfs/dbraw/zinc/05/13/49/767051349.db2.gz NNGSMPVDZPUPRH-UHFFFAOYSA-N 0 0 162.196 0.734 10 0 ACAERN Cc1nc(N)ncc1-c1cnccn1 1250440801 767054473 /nfs/dbraw/zinc/05/44/73/767054473.db2.gz QIEGBNFPGDTXEK-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Cc1nc(N)ncc1-c1ncccn1 1250444204 767056125 /nfs/dbraw/zinc/05/61/25/767056125.db2.gz UESWJZKYMQMCII-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Cc1nc(N)ncc1-c1ccncn1 1250492916 767064787 /nfs/dbraw/zinc/06/47/87/767064787.db2.gz JJEQQZWKBWTVRX-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN Cc1nc(N)ncc1-c1cncnc1 1250598293 767072965 /nfs/dbraw/zinc/07/29/65/767072965.db2.gz XUAOGGVWXKCHAI-UHFFFAOYSA-N 0 0 187.206 0.824 10 0 ACAERN CN(C[C@@H](O)C(F)(F)F)C1COC1 1250972635 767077455 /nfs/dbraw/zinc/07/74/55/767077455.db2.gz NVZMREXRTLRUEW-ZCFIWIBFSA-N 0 0 199.172 0.240 10 0 ACAERN CN(C[C@H](O)C(F)(F)F)C1COC1 1250972634 767078997 /nfs/dbraw/zinc/07/89/97/767078997.db2.gz NVZMREXRTLRUEW-LURJTMIESA-N 0 0 199.172 0.240 10 0 ACAERN CC[C@@H](O)CNc1ccnnc1 1251757226 767080176 /nfs/dbraw/zinc/08/01/76/767080176.db2.gz VNSVYNAQVCTEFY-MRVPVSSYSA-N 0 0 167.212 0.659 10 0 ACAERN CC[C@@H](O)CNc1nnccc1C 1251761002 767080247 /nfs/dbraw/zinc/08/02/47/767080247.db2.gz HIBOTSDIRVCXAY-MRVPVSSYSA-N 0 0 181.239 0.968 10 0 ACAERN CC[C@@H](O)CN1Cc2cncnc2C1 1251753897 767080339 /nfs/dbraw/zinc/08/03/39/767080339.db2.gz WZSWVKBEEVAWRP-SECBINFHSA-N 0 0 193.250 0.563 10 0 ACAERN CONC(=O)NC[C@H](OC)C1CC1 1251463810 767081061 /nfs/dbraw/zinc/08/10/61/767081061.db2.gz CGCSNXHPBJHAMU-ZETCQYMHSA-N 0 0 188.227 0.272 10 0 ACAERN CC[C@@H](O)CNc1ncco1 1251756792 767081143 /nfs/dbraw/zinc/08/11/43/767081143.db2.gz GUBLJEAIMVUFES-ZCFIWIBFSA-N 0 0 156.185 0.857 10 0 ACAERN CC1(NC[C@H](O)C(F)(F)F)COC1 1250989285 767081562 /nfs/dbraw/zinc/08/15/62/767081562.db2.gz BIBHDMYWXXKHQP-YFKPBYRVSA-N 0 0 199.172 0.288 10 0 ACAERN CC[C@@H](O)CN1CC(F)(F)C1 1251753756 767082326 /nfs/dbraw/zinc/08/23/26/767082326.db2.gz AKCIVJGZGCZTDX-ZCFIWIBFSA-N 0 0 165.183 0.708 10 0 ACAERN CONC(=O)NC[C@@H](OC)C1CC1 1251463806 767082442 /nfs/dbraw/zinc/08/24/42/767082442.db2.gz CGCSNXHPBJHAMU-SSDOTTSWSA-N 0 0 188.227 0.272 10 0 ACAERN CC1(NC[C@@H](O)C(F)(F)F)COC1 1250989284 767082971 /nfs/dbraw/zinc/08/29/71/767082971.db2.gz BIBHDMYWXXKHQP-RXMQYKEDSA-N 0 0 199.172 0.288 10 0 ACAERN CC[C@@H](O)CN[C@H]1CC1(F)F 1251798329 767089096 /nfs/dbraw/zinc/08/90/96/767089096.db2.gz VFZZTFFDHOVHQF-RITPCOANSA-N 0 0 165.183 0.755 10 0 ACAERN CC[C@@H](O)CNc1nnco1 1251750850 767083632 /nfs/dbraw/zinc/08/36/32/767083632.db2.gz AVHMRYITIFSWNU-RXMQYKEDSA-N 0 0 157.173 0.252 10 0 ACAERN CC[C@@H](O)CN[C@@H]1CC1(F)F 1251798328 767086432 /nfs/dbraw/zinc/08/64/32/767086432.db2.gz VFZZTFFDHOVHQF-PHDIDXHHSA-N 0 0 165.183 0.755 10 0 ACAERN C[C@H](O)CN1Cc2ncsc2C1 1251961958 767091098 /nfs/dbraw/zinc/09/10/98/767091098.db2.gz BCFKUZOOVXSMIB-LURJTMIESA-N 0 0 184.264 0.840 10 0 ACAERN C[C@H](O)CN[C@H]1CC1(F)F 1251968090 767097859 /nfs/dbraw/zinc/09/78/59/767097859.db2.gz QOYCOOPJFZXLBC-WHFBIAKZSA-N 0 0 151.156 0.364 10 0 ACAERN C[C@H](O)CN[C@@H]1CC1(F)F 1251968089 767098165 /nfs/dbraw/zinc/09/81/65/767098165.db2.gz QOYCOOPJFZXLBC-CRCLSJGQSA-N 0 0 151.156 0.364 10 0 ACAERN C[C@H](O)CNC1(C(F)(F)F)COC1 1251977982 767101543 /nfs/dbraw/zinc/10/15/43/767101543.db2.gz HPSIJEBRSUGSJR-YFKPBYRVSA-N 0 0 199.172 0.288 10 0 ACAERN CCOC[C@@H](O)CN1CC(F)(F)C1 1252014066 767101683 /nfs/dbraw/zinc/10/16/83/767101683.db2.gz BVMKSEQEBJHDCL-ZETCQYMHSA-N 0 0 195.209 0.335 10 0 ACAERN CCOC[C@H](O)CN1CC(F)(F)C1 1252014065 767102915 /nfs/dbraw/zinc/10/29/15/767102915.db2.gz BVMKSEQEBJHDCL-SSDOTTSWSA-N 0 0 195.209 0.335 10 0 ACAERN CCOC[C@H](O)CNc1ccnnc1 1252018346 767103993 /nfs/dbraw/zinc/10/39/93/767103993.db2.gz QMVGFYCGZTVKDT-SECBINFHSA-N 0 0 197.238 0.286 10 0 ACAERN CCOC[C@H](O)CN[C@@H]1CC1(F)F 1252041894 767104235 /nfs/dbraw/zinc/10/42/35/767104235.db2.gz VRZAAPMLKNIWSQ-RNFRBKRXSA-N 0 0 195.209 0.381 10 0 ACAERN CCOC[C@@H](O)CN[C@H]1CC1(F)F 1252041891 767105368 /nfs/dbraw/zinc/10/53/68/767105368.db2.gz VRZAAPMLKNIWSQ-BQBZGAKWSA-N 0 0 195.209 0.381 10 0 ACAERN CCOC[C@H](O)CN[C@H]1CC1(F)F 1252041895 767105490 /nfs/dbraw/zinc/10/54/90/767105490.db2.gz VRZAAPMLKNIWSQ-RQJHMYQMSA-N 0 0 195.209 0.381 10 0 ACAERN CCOC[C@@H](O)CNc1ccnnc1 1252018347 767105840 /nfs/dbraw/zinc/10/58/40/767105840.db2.gz QMVGFYCGZTVKDT-VIFPVBQESA-N 0 0 197.238 0.286 10 0 ACAERN CCOC[C@@H](O)CN[C@@H]1CC1(F)F 1252041892 767106441 /nfs/dbraw/zinc/10/64/41/767106441.db2.gz VRZAAPMLKNIWSQ-NKWVEPMBSA-N 0 0 195.209 0.381 10 0 ACAERN CCc1cccc(NC[C@H](O)CO)n1 1252055321 767110411 /nfs/dbraw/zinc/11/04/11/767110411.db2.gz LJBOESTUZPGXJP-VIFPVBQESA-N 0 0 196.250 0.409 10 0 ACAERN CC(C)(O)CN[C@@H]1CC1(F)F 1252363894 767129725 /nfs/dbraw/zinc/12/97/25/767129725.db2.gz VWTDOEONJCUURS-RXMQYKEDSA-N 0 0 165.183 0.755 10 0 ACAERN CC(C)(O)CN[C@H]1CC1(F)F 1252363895 767132590 /nfs/dbraw/zinc/13/25/90/767132590.db2.gz VWTDOEONJCUURS-YFKPBYRVSA-N 0 0 165.183 0.755 10 0 ACAERN CC(C)S(=O)(=O)N1CC(F)C1 1252421921 767135837 /nfs/dbraw/zinc/13/58/37/767135837.db2.gz ZJWCUNQFLKVUAW-UHFFFAOYSA-N 0 0 181.232 0.378 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CC[C@@H]2CCC[C@@H]21 707844225 1425988357 /nfs/dbraw/zinc/98/83/57/1425988357.db2.gz XRPQMOZQLQIFJM-ACLDMZEESA-N 0 0 193.254 0.564 10 0 ACAERN C[C@@H]1CCC[C@]([NH3+])(c2nnn[n-]2)CC1 83434649 1425988511 /nfs/dbraw/zinc/98/85/11/1425988511.db2.gz BQYUHLMESASBEB-VXNVDRBHSA-N 0 0 195.270 0.954 10 0 ACAERN CC(C)S(=O)(=O)N(C)C1COC1 1252477397 767140863 /nfs/dbraw/zinc/14/08/63/767140863.db2.gz YSELOUGCOSMKLB-UHFFFAOYSA-N 0 0 193.268 0.055 10 0 ACAERN CC(C)S(=O)(=O)N[C@H]1CC1(F)F 1252544502 767152920 /nfs/dbraw/zinc/15/29/20/767152920.db2.gz JSNYJJAXBSRVGX-YFKPBYRVSA-N 0 0 199.222 0.722 10 0 ACAERN CC(C)S(=O)(=O)N[C@@H]1CC1(F)F 1252544501 767154352 /nfs/dbraw/zinc/15/43/52/767154352.db2.gz JSNYJJAXBSRVGX-RXMQYKEDSA-N 0 0 199.222 0.722 10 0 ACAERN CC(C)S(=O)(=O)NC1(C)COC1 1252553654 767156554 /nfs/dbraw/zinc/15/65/54/767156554.db2.gz NLSGOTWPXRRDBL-UHFFFAOYSA-N 0 0 193.268 0.103 10 0 ACAERN CC(C)S(=O)(=O)NC[C@@H]1CCO1 1252560763 767161080 /nfs/dbraw/zinc/16/10/80/767161080.db2.gz CWLYWSXUKDSYEW-ZETCQYMHSA-N 0 0 193.268 0.103 10 0 ACAERN CC(C)S(=O)(=O)N[C@H]1C[C@@H](F)C1 1252561650 767163651 /nfs/dbraw/zinc/16/36/51/767163651.db2.gz PXBNHPSNRUKPPA-KNVOCYPGSA-N 0 0 195.259 0.815 10 0 ACAERN CC(C)S(=O)(=O)N[C@@H]1C[C@H]1F 1252560828 767163779 /nfs/dbraw/zinc/16/37/79/767163779.db2.gz FLIBLERSPMOCDZ-PHDIDXHHSA-N 0 0 181.232 0.425 10 0 ACAERN CC(C)S(=O)(=O)NC[C@H]1CCO1 1252560762 767164259 /nfs/dbraw/zinc/16/42/59/767164259.db2.gz CWLYWSXUKDSYEW-SSDOTTSWSA-N 0 0 193.268 0.103 10 0 ACAERN CCC[C@H](O)CN1CCCO1 1252770801 767186974 /nfs/dbraw/zinc/18/69/74/767186974.db2.gz BAOIJWRSXUZNOT-QMMMGPOBSA-N 0 0 159.229 0.785 10 0 ACAERN Cc1ncncc1NS(C)(=O)=O 1252634816 767185151 /nfs/dbraw/zinc/18/51/51/767185151.db2.gz DYPGABVOLCBFKQ-UHFFFAOYSA-N 0 0 187.224 0.157 10 0 ACAERN CS(=O)(=O)N1CC2(CCC2)C1 1252657307 767186749 /nfs/dbraw/zinc/18/67/49/767186749.db2.gz VKRGVGWCZCAAFD-UHFFFAOYSA-N 0 0 175.253 0.432 10 0 ACAERN CS(=O)(=O)N1CCCCC12CC2 1252694281 767186890 /nfs/dbraw/zinc/18/68/90/767186890.db2.gz XPOVHVQXLWBSPW-UHFFFAOYSA-N 0 0 189.280 0.965 10 0 ACAERN CS(=O)(=O)NC1(CC2CC2)CC1 1252783300 767191677 /nfs/dbraw/zinc/19/16/77/767191677.db2.gz HENQTFIBJZACAR-UHFFFAOYSA-N 0 0 189.280 0.868 10 0 ACAERN CCC[C@@H](O)CN1CCCO1 1252770800 767187916 /nfs/dbraw/zinc/18/79/16/767187916.db2.gz BAOIJWRSXUZNOT-MRVPVSSYSA-N 0 0 159.229 0.785 10 0 ACAERN CC1(C)C[C@H](CNS(C)(=O)=O)O1 1252762534 767188804 /nfs/dbraw/zinc/18/88/04/767188804.db2.gz AMWZYXFCTJKAPK-ZCFIWIBFSA-N 0 0 193.268 0.103 10 0 ACAERN CS(=O)(=O)N[C@H]1C[C@@H](F)C1 1252762623 767189533 /nfs/dbraw/zinc/18/95/33/767189533.db2.gz KBPXQBVOXMNVQR-SYDPRGILSA-N 0 0 167.205 0.036 10 0 ACAERN CC1(C)C[C@@H](CNS(C)(=O)=O)O1 1252762533 767190053 /nfs/dbraw/zinc/19/00/53/767190053.db2.gz AMWZYXFCTJKAPK-LURJTMIESA-N 0 0 193.268 0.103 10 0 ACAERN CCC[C@H](O)CN1CCC(=O)C1 1252786450 767190504 /nfs/dbraw/zinc/19/05/04/767190504.db2.gz NSBKSORVBVQHKH-QMMMGPOBSA-N 0 0 171.240 0.422 10 0 ACAERN CCC[C@@H](O)CN1CCC(=O)C1 1252786438 767193308 /nfs/dbraw/zinc/19/33/08/767193308.db2.gz NSBKSORVBVQHKH-MRVPVSSYSA-N 0 0 171.240 0.422 10 0 ACAERN CCn1cc(NC[C@H](O)COC)cn1 1252811479 767201536 /nfs/dbraw/zinc/20/15/36/767201536.db2.gz QCHHFEQPOSCHIC-VIFPVBQESA-N 0 0 199.254 0.322 10 0 ACAERN COC[C@@H](O)CN1CCCCO1 1252810734 767204212 /nfs/dbraw/zinc/20/42/12/767204212.db2.gz CBCBCWOOSDTINF-QMMMGPOBSA-N 0 0 175.228 0.021 10 0 ACAERN CCS(=O)(=O)NCc1ncco1 1253267244 767208338 /nfs/dbraw/zinc/20/83/38/767208338.db2.gz GWCUKDNNYGREKS-UHFFFAOYSA-N 0 0 190.224 0.114 10 0 ACAERN CCn1cnc(NC[C@H](O)COC)c1 1252813163 767204336 /nfs/dbraw/zinc/20/43/36/767204336.db2.gz XVANKLAQKREOKH-QMMMGPOBSA-N 0 0 199.254 0.322 10 0 ACAERN COC[C@@H](O)CNc1cnn(C)c1C 1252809934 767205793 /nfs/dbraw/zinc/20/57/93/767205793.db2.gz UWSZKZROELAEFY-QMMMGPOBSA-N 0 0 199.254 0.148 10 0 ACAERN Cc1nnc(-c2cccn(C)c2=O)o1 1253371013 767206507 /nfs/dbraw/zinc/20/65/07/767206507.db2.gz UKHWJZREXGFBRM-UHFFFAOYSA-N 0 0 191.190 0.744 10 0 ACAERN CCS(=O)(=O)N[C@@H]1C[C@H]1F 1253392032 767206729 /nfs/dbraw/zinc/20/67/29/767206729.db2.gz GBWMOSCGDRZOPA-RFZPGFLSSA-N 0 0 167.205 0.036 10 0 ACAERN Cc1nnc(CCF)o1 1253371069 767206743 /nfs/dbraw/zinc/20/67/43/767206743.db2.gz VEYGCHGFMLLXPI-UHFFFAOYSA-N 0 0 130.122 0.890 10 0 ACAERN Cc1nnc(-c2ccncn2)o1 1253375863 767206947 /nfs/dbraw/zinc/20/69/47/767206947.db2.gz UJUUYIBAYVXITM-UHFFFAOYSA-N 0 0 162.152 0.835 10 0 ACAERN CCS(=O)(=O)N[C@H]1CC1(F)F 1253373884 767207000 /nfs/dbraw/zinc/20/70/00/767207000.db2.gz SYIGMAYSJIPXGB-BYPYZUCNSA-N 0 0 185.195 0.333 10 0 ACAERN CCS(=O)(=O)N[C@H]1C[C@@H](F)C1 1253386678 767207233 /nfs/dbraw/zinc/20/72/33/767207233.db2.gz LIMQAGJQAQCQIH-OLQVQODUSA-N 0 0 181.232 0.426 10 0 ACAERN CCS(=O)(=O)N(C)C1(C)COC1 1253324742 767207359 /nfs/dbraw/zinc/20/73/59/767207359.db2.gz JGWNTBWFAYMYBW-UHFFFAOYSA-N 0 0 193.268 0.057 10 0 ACAERN CCS(=O)(=O)N[C@@H]1CC1(F)F 1253373885 767208072 /nfs/dbraw/zinc/20/80/72/767208072.db2.gz SYIGMAYSJIPXGB-SCSAIBSYSA-N 0 0 185.195 0.333 10 0 ACAERN Cc1nnc(CCN2CCOCC2)o1 1253363934 767208335 /nfs/dbraw/zinc/20/83/35/767208335.db2.gz XEVIEHKPVVQTTB-UHFFFAOYSA-N 0 0 197.238 0.253 10 0 ACAERN CCS(=O)(=O)N1CC2(CCC2)C1 1253297288 767208434 /nfs/dbraw/zinc/20/84/34/767208434.db2.gz QTWPPOXBFQUWGA-UHFFFAOYSA-N 0 0 189.280 0.822 10 0 ACAERN Cc1nnc(-c2ncnn2C)o1 1253370281 767208586 /nfs/dbraw/zinc/20/85/86/767208586.db2.gz LPVWJIGKRHOSAJ-UHFFFAOYSA-N 0 0 165.156 0.174 10 0 ACAERN Cc1nnc(-c2cncnc2)o1 1253370934 767208650 /nfs/dbraw/zinc/20/86/50/767208650.db2.gz RONFTRIFKRCZSS-UHFFFAOYSA-N 0 0 162.152 0.835 10 0 ACAERN Cc1nnc([C@@H]2[C@H]3COC[C@H]32)o1 1253364102 767209879 /nfs/dbraw/zinc/20/98/79/767209879.db2.gz YJOQBAVFGQNBLK-ZMONIFLSSA-N 0 0 166.180 0.738 10 0 ACAERN Cc1nnc(C2(N(C)C)CC2)o1 1253414568 767210087 /nfs/dbraw/zinc/21/00/87/767210087.db2.gz AMSJUHCSZKJNOT-UHFFFAOYSA-N 0 0 167.212 0.929 10 0 ACAERN Cc1nnc(-c2cccnn2)o1 1253437446 767215426 /nfs/dbraw/zinc/21/54/26/767215426.db2.gz XRJTYMKTKUFZIE-UHFFFAOYSA-N 0 0 162.152 0.835 10 0 ACAERN Cc1nnc(-c2ccc(=O)n(C)c2)o1 1253436906 767216806 /nfs/dbraw/zinc/21/68/06/767216806.db2.gz KCCWBOMUXRHKKC-UHFFFAOYSA-N 0 0 191.190 0.744 10 0 ACAERN CC[C@H](C)[C@@](C)([NH3+])c1nnn[n-]1 40396947 1426070612 /nfs/dbraw/zinc/07/06/12/1426070612.db2.gz WMMVIYUFCATJGY-CAHLUQPWSA-N 0 0 169.232 0.420 10 0 ACAERN CCCS(=O)(=O)N1CC(F)C1 1253608498 767267056 /nfs/dbraw/zinc/26/70/56/767267056.db2.gz ITPPEBXUDCHLAC-UHFFFAOYSA-N 0 0 181.232 0.380 10 0 ACAERN CCCS(=O)(=O)N[C@@H]1C[C@H]1F 1253733108 767269519 /nfs/dbraw/zinc/26/95/19/767269519.db2.gz AMTHIIKURTXUMT-PHDIDXHHSA-N 0 0 181.232 0.426 10 0 ACAERN CC(C)[C@H](O)CNc1nnco1 1253752171 767269567 /nfs/dbraw/zinc/26/95/67/767269567.db2.gz IEOIJTLTCHINDB-ZCFIWIBFSA-N 0 0 171.200 0.498 10 0 ACAERN CCCS(=O)(=O)N[C@H]1CC1(F)F 1253715825 767269627 /nfs/dbraw/zinc/26/96/27/767269627.db2.gz NNNWMWQALXHLQH-YFKPBYRVSA-N 0 0 199.222 0.723 10 0 ACAERN CC(C)[C@H](O)CN1CC(F)(F)C1 1253751953 767269666 /nfs/dbraw/zinc/26/96/66/767269666.db2.gz BDEMITZUWSXWMW-SSDOTTSWSA-N 0 0 179.210 0.954 10 0 ACAERN CC(C)[C@@H](O)CN1CC(F)(F)C1 1253751961 767269759 /nfs/dbraw/zinc/26/97/59/767269759.db2.gz BDEMITZUWSXWMW-ZETCQYMHSA-N 0 0 179.210 0.954 10 0 ACAERN CCCS(=O)(=O)N[C@H]1C[C@@H](F)C1 1253733452 767270332 /nfs/dbraw/zinc/27/03/32/767270332.db2.gz LFKDSKHSRQNUJU-KNVOCYPGSA-N 0 0 195.259 0.816 10 0 ACAERN CCCS(=O)(=O)NC[C@@H]1CCO1 1253727285 767270614 /nfs/dbraw/zinc/27/06/14/767270614.db2.gz HYMBOXZEFYFUPV-ZETCQYMHSA-N 0 0 193.268 0.105 10 0 ACAERN CC(C)[C@@H](O)CNc1nnco1 1253752153 767270991 /nfs/dbraw/zinc/27/09/91/767270991.db2.gz IEOIJTLTCHINDB-LURJTMIESA-N 0 0 171.200 0.498 10 0 ACAERN CCCS(=O)(=O)N(C)C1COC1 1253665839 767271428 /nfs/dbraw/zinc/27/14/28/767271428.db2.gz NHOJXKUYIAUIEW-UHFFFAOYSA-N 0 0 193.268 0.057 10 0 ACAERN CCCS(=O)(=O)N[C@@H]1CC1(F)F 1253715820 767272400 /nfs/dbraw/zinc/27/24/00/767272400.db2.gz NNNWMWQALXHLQH-RXMQYKEDSA-N 0 0 199.222 0.723 10 0 ACAERN CCCS(=O)(=O)NC[C@H]1CCO1 1253727284 767272492 /nfs/dbraw/zinc/27/24/92/767272492.db2.gz HYMBOXZEFYFUPV-SSDOTTSWSA-N 0 0 193.268 0.105 10 0 ACAERN CC(C)[C@@H](O)CN1CC(F)C1 1253752617 767273412 /nfs/dbraw/zinc/27/34/12/767273412.db2.gz HPJMYELKYVIEHY-QMMMGPOBSA-N 0 0 161.220 0.657 10 0 ACAERN CC(C)[C@H](O)CNc1ccnnc1 1253753571 767274720 /nfs/dbraw/zinc/27/47/20/767274720.db2.gz PHUDOQGQFBFNQH-SECBINFHSA-N 0 0 181.239 0.905 10 0 ACAERN CC(C)[C@H](O)CN1CC(F)C1 1253752608 767275205 /nfs/dbraw/zinc/27/52/05/767275205.db2.gz HPJMYELKYVIEHY-MRVPVSSYSA-N 0 0 161.220 0.657 10 0 ACAERN CC(C)[C@@H](O)CNc1ccnnc1 1253753572 767275685 /nfs/dbraw/zinc/27/56/85/767275685.db2.gz PHUDOQGQFBFNQH-VIFPVBQESA-N 0 0 181.239 0.905 10 0 ACAERN CCC1([C@H]([NH3+])c2nnn[n-]2)CCC1 686135421 1426149926 /nfs/dbraw/zinc/14/99/26/1426149926.db2.gz HUCRRMIXWVFVGB-ZCFIWIBFSA-N 0 0 181.243 0.780 10 0 ACAERN C[C@H]1C[C@@H](C)CC([NH3+])(c2nnn[n-]2)C1 82849708 1426151075 /nfs/dbraw/zinc/15/10/75/1426151075.db2.gz CUHHGVHZCFKKEW-AVSFMBPQSA-N 0 0 195.270 0.810 10 0 ACAERN [NH2+]=c1nn[n-]n1CC[C@H]1C[C@@H]1C1CC1 712709943 1426190325 /nfs/dbraw/zinc/19/03/25/1426190325.db2.gz KUKRUUJSLAYOGS-JGVFFNPUSA-N 0 0 193.254 0.522 10 0 ACAERN CC1(C)C(C)(C)C1(C)n1[n-]nnc1=[NH2+] 885785587 1426251935 /nfs/dbraw/zinc/25/19/35/1426251935.db2.gz FXBBXCQPOYRFRA-UHFFFAOYSA-N 0 0 195.270 0.867 10 0 ACAERN [NH2+]=c1nn[n-]n1CC[C@@H]1C[C@@H]1C1CC1 712709942 1426263655 /nfs/dbraw/zinc/26/36/55/1426263655.db2.gz KUKRUUJSLAYOGS-HTQZYQBOSA-N 0 0 193.254 0.522 10 0 ACAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1CNc1nnn[n-]1 716992648 1426271473 /nfs/dbraw/zinc/27/14/73/1426271473.db2.gz FNVBQBBJIRLHNP-VGRMVHKJSA-N 0 0 193.254 0.904 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@@H]1C[C@H]1C1CC1 698888737 1426340349 /nfs/dbraw/zinc/34/03/49/1426340349.db2.gz ULOUAVOMMOXGNE-BQBZGAKWSA-N 0 0 179.227 0.132 10 0 ACAERN Cn1[n-]nnc1=[NH+]C1CC(C2CC2)C1 714667673 1426344518 /nfs/dbraw/zinc/34/45/18/1426344518.db2.gz WTUTZHQOILJEHT-UHFFFAOYSA-N 0 0 193.254 0.233 10 0 ACAERN CC(C)[NH2+]CCCCc1nn[n-]n1 708182915 1426352326 /nfs/dbraw/zinc/35/23/26/1426352326.db2.gz VNMQDSROHKMBBX-UHFFFAOYSA-N 0 0 183.259 0.520 10 0 ACAERN C[C@H]([NH2+]C[C@@H]1CC12CC2)c1nnn[n-]1 705206589 1426356768 /nfs/dbraw/zinc/35/67/68/1426356768.db2.gz XPFYVDORSSNNDA-BQBZGAKWSA-N 0 0 193.254 0.650 10 0 ACAERN C1C[NH2+]C[C@H](CSc2nnn[n-]2)C1 214183075 1426409932 /nfs/dbraw/zinc/40/99/32/1426409932.db2.gz RDAKBDZIHGPNCG-ZCFIWIBFSA-N 0 0 199.283 0.291 10 0 ACAERN C[C@H]([NH2+][C@H](C)[C@H]1C[C@@H]1C)c1nnn[n-]1 321575075 1426436977 /nfs/dbraw/zinc/43/69/77/1426436977.db2.gz VBYVXNYVMNUJSX-YWIQKCBGSA-N 0 0 195.270 0.895 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)C[C@H]2CCCC[C@H]21 712406356 1426449084 /nfs/dbraw/zinc/44/90/84/1426449084.db2.gz DKWOSANJHXFVJX-ZXFLCMHBSA-N 0 0 193.254 0.564 10 0 ACAERN CC1(C)CCC[C@@]1([NH3+])c1nnn[n-]1 86868126 1426480499 /nfs/dbraw/zinc/48/04/99/1426480499.db2.gz RLRVITHNOHRBLI-MRVPVSSYSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@H]([NH2+][C@@H]1CC[C@H]1C)c1nnn[n-]1 306339718 1426487053 /nfs/dbraw/zinc/48/70/53/1426487053.db2.gz ZHHHEYJYTJLLJZ-DSYKOEDSSA-N 0 0 181.243 0.649 10 0 ACAERN CC[N@@H+]1CCCC[C@H]1c1nnn[n-]1 95172623 1426499641 /nfs/dbraw/zinc/49/96/41/1426499641.db2.gz UQEQJIOYLGQIKE-ZETCQYMHSA-N 0 0 181.243 0.747 10 0 ACAERN C1CC(OCCNc2nnn[n-]2)C1 693731746 1426505880 /nfs/dbraw/zinc/50/58/80/1426505880.db2.gz XKHYYWOIYWCNAQ-UHFFFAOYSA-N 0 0 183.215 0.181 10 0 ACAERN OCC1(CNc2nnn[n-]2)CCCC1 693714549 1426515135 /nfs/dbraw/zinc/51/51/35/1426515135.db2.gz XSAWWEBOTYBHEP-UHFFFAOYSA-N 0 0 197.242 0.164 10 0 ACAERN C[C@@H]1O[C@H](C)[C@H](Nc2nnn[n-]2)[C@H]1C 701202715 1426527554 /nfs/dbraw/zinc/52/75/54/1426527554.db2.gz FSMLHBZWPQBJDB-VWDOSNQTSA-N 0 0 197.242 0.424 10 0 ACAERN [NH3+][C@H](CCCC1CC1)c1nnn[n-]1 712081559 1426532780 /nfs/dbraw/zinc/53/27/80/1426532780.db2.gz MQDIKWKNBPODIE-SSDOTTSWSA-N 0 0 181.243 0.780 10 0 ACAERN C[C@H]1CCCC[C@@]1([NH3+])c1nnn[n-]1 40397071 1426569632 /nfs/dbraw/zinc/56/96/32/1426569632.db2.gz ISNXATVMODDFGT-XPUUQOCRSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@H]1CCC[C@H](Cn2[n-]nnc2=[NH2+])O1 688939759 1426571376 /nfs/dbraw/zinc/57/13/76/1426571376.db2.gz CYBMSXLPIFEFFL-NKWVEPMBSA-N 0 0 197.242 0.043 10 0 ACAERN CO[C@@H]1CC[C@@H]1[NH2+][C@H](C)c1nnn[n-]1 724150071 1426586813 /nfs/dbraw/zinc/58/68/13/1426586813.db2.gz VAPDOGVNPYPHLE-DSYKOEDSSA-N 0 0 197.242 0.028 10 0 ACAERN [NH2+]=C(NC1CC1)SCc1nnn[n-]1 719114543 1426587626 /nfs/dbraw/zinc/58/76/26/1426587626.db2.gz YGGDCOLDMNKCCP-UHFFFAOYSA-N 0 0 198.255 0.120 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1CC[C@@H]2C[C@@H]2C1 403649496 1426607339 /nfs/dbraw/zinc/60/73/39/1426607339.db2.gz QXYAPXFXMITNDD-FSDSQADBSA-N 0 0 179.227 0.447 10 0 ACAERN CC[C@@H](C(C)C)[C@@H](C[NH3+])c1nnn[n-]1 140930111 1426613860 /nfs/dbraw/zinc/61/38/60/1426613860.db2.gz KIFVSEVHVKMXAH-JGVFFNPUSA-N 0 0 197.286 0.924 10 0 ACAERN CC(C)[N@H+](Cc1nnn[n-]1)C1CC1 687713715 1426637889 /nfs/dbraw/zinc/63/78/89/1426637889.db2.gz JOVOYVYSJACFGC-UHFFFAOYSA-N 0 0 181.243 0.573 10 0 ACAERN C[C@H]1C[C@H](n2[n-]nnc2=[NH2+])C[C@@H](C)O1 694756275 1426664610 /nfs/dbraw/zinc/66/46/10/1426664610.db2.gz VPHSDTBKTUYPHD-KVSKUHBBSA-N 0 0 197.242 0.214 10 0 ACAERN C[C@@H]1CCC[C@@]([NH3+])(c2nnn[n-]2)CC1 83434651 1426742391 /nfs/dbraw/zinc/74/23/91/1426742391.db2.gz BQYUHLMESASBEB-APPZFPTMSA-N 0 0 195.270 0.954 10 0 ACAERN C[C@H](c1ccns1)n1[n-]nnc1=[NH2+] 717413279 1426748878 /nfs/dbraw/zinc/74/88/78/1426748878.db2.gz PKEHTZZXZXEGPC-SCSAIBSYSA-N 0 0 196.239 0.151 10 0 ACAERN C[C@H](C[NH+]=c1nn[n-]n1C)C1CCC1 692882966 1426814370 /nfs/dbraw/zinc/81/43/70/1426814370.db2.gz XHXMBHWDMAQNLU-SSDOTTSWSA-N 0 0 195.270 0.480 10 0 ACAERN C[C@@H]1C[C@]1(C)C[NH2+]Cc1nnn[n-]1 714619635 1426839625 /nfs/dbraw/zinc/83/96/25/1426839625.db2.gz GQRZNAPVJPPYHZ-HTRCEHHLSA-N 0 0 181.243 0.335 10 0 ACAERN C[C@@H]([NH2+]CC1(C)CC1)c1nnn[n-]1 687301438 1426900029 /nfs/dbraw/zinc/90/00/29/1426900029.db2.gz GTVLTFHDPRLFRY-ZCFIWIBFSA-N 0 0 181.243 0.650 10 0 ACAERN C[C@H]([NH2+]C[C@]1(C)C[C@@H]1C)c1nnn[n-]1 714621756 1426900477 /nfs/dbraw/zinc/90/04/77/1426900477.db2.gz KUGKQFHKMJMNDB-ZKWXMUAHSA-N 0 0 195.270 0.896 10 0 ACAERN CC1(C)C[C@]1(C)C[NH2+]Cc1nnn[n-]1 717037968 1426903138 /nfs/dbraw/zinc/90/31/38/1426903138.db2.gz XATDNKHMCOMTDY-SECBINFHSA-N 0 0 195.270 0.726 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@H]1CCCC2(CC2)C1 695747430 1426924724 /nfs/dbraw/zinc/92/47/24/1426924724.db2.gz TZFGRVMGOSYODN-ZETCQYMHSA-N 0 0 193.254 0.981 10 0 ACAERN C[C@]([NH3+])(c1nnn[n-]1)C1CCCCC1 40397368 1426949857 /nfs/dbraw/zinc/94/98/57/1426949857.db2.gz ZHPIYIVQBAMNHK-SECBINFHSA-N 0 0 195.270 0.954 10 0 ACAERN C[C@@H]1C[C@@]1(C)[C@@H]([NH3+])c1nnn[n-]1 714666253 1426977400 /nfs/dbraw/zinc/97/74/00/1426977400.db2.gz LXABCBNWLPTWGQ-JCGDXUMPSA-N 0 0 167.216 0.246 10 0 ACAERN C[C@H]1CC[C@@]([NH3+])(c2nnn[n-]2)C[C@@H]1C 82839113 1427011106 /nfs/dbraw/zinc/01/11/06/1427011106.db2.gz KGFIKQZJVZIAKG-ZKWXMUAHSA-N 0 0 195.270 0.810 10 0 ACAERN C[C@H]([NH2+][C@H]1CO[C@H](C)C1)c1nnn[n-]1 401926660 1427068224 /nfs/dbraw/zinc/06/82/24/1427068224.db2.gz SAHNTFBUHNSINH-DSYKOEDSSA-N 0 0 197.242 0.028 10 0 ACAERN [NH2+]=c1nn[n-]n1CC1C2(CC2)C12CC2 716598786 1427076058 /nfs/dbraw/zinc/07/60/58/1427076058.db2.gz ZAJWTUZEKPGKQL-UHFFFAOYSA-N 0 0 191.238 0.276 10 0 ACAERN CC[C@@H](C)[C@](C)([NH3+])c1nnn[n-]1 40396941 1427093231 /nfs/dbraw/zinc/09/32/31/1427093231.db2.gz WMMVIYUFCATJGY-VDTYLAMSSA-N 0 0 169.232 0.420 10 0 ACAERN CO[C@@H]1CC[C@@H](C)N(c2nnn[n-]2)C1 687215534 1427225126 /nfs/dbraw/zinc/22/51/26/1427225126.db2.gz XAXJZBXUTNRJBA-RNFRBKRXSA-N 0 0 197.242 0.203 10 0 ACAERN C[C@H]([NH2+]C[C@@H]1C[C@H]1C)c1nnn[n-]1 705183640 1427235466 /nfs/dbraw/zinc/23/54/66/1427235466.db2.gz PHVSTVHJLMCOMF-VQVTYTSYSA-N 0 0 181.243 0.506 10 0 ACAERN CC(C)CC1([NH+]=c2nn[n-]n2C)CC1 701473425 1427277495 /nfs/dbraw/zinc/27/74/95/1427277495.db2.gz MMSZLEBFUFXAEL-UHFFFAOYSA-N 0 0 195.270 0.623 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@H]1CCCC12CC2 706271080 1427318836 /nfs/dbraw/zinc/31/88/36/1427318836.db2.gz PAADZUBQYISVFD-SSDOTTSWSA-N 0 0 193.254 0.666 10 0 ACAERN C[C@@H]([NH2+]CC(C)(C)C)c1nnn[n-]1 44926664 1427329946 /nfs/dbraw/zinc/32/99/46/1427329946.db2.gz JYIGFUFSSIRNLE-ZCFIWIBFSA-N 0 0 183.259 0.896 10 0 ACAERN CC[N@@H+]1CCCC[C@@H]1c1nnn[n-]1 95172621 1427341620 /nfs/dbraw/zinc/34/16/20/1427341620.db2.gz UQEQJIOYLGQIKE-SSDOTTSWSA-N 0 0 181.243 0.747 10 0 ACAERN C[C@H]([NH2+]CCc1nnn[n-]1)C(C)(C)C 687710721 1427413648 /nfs/dbraw/zinc/41/36/48/1427413648.db2.gz WKJDCEDGSUIUEF-ZETCQYMHSA-N 0 0 197.286 0.766 10 0 ACAERN CC1(C)C[C@@]1(C)[C@H]([NH3+])c1nnn[n-]1 717031226 1427440640 /nfs/dbraw/zinc/44/06/40/1427440640.db2.gz YHXRMTLBUIKCIN-XRGYYRRGSA-N 0 0 181.243 0.636 10 0 ACAERN CCCC1([C@@H]([NH3+])c2nnn[n-]2)CC1 687558199 1427526022 /nfs/dbraw/zinc/52/60/22/1427526022.db2.gz PHPLVGSRZXQXJU-LURJTMIESA-N 0 0 181.243 0.780 10 0 ACAERN C[C@H]([NH2+][C@@H]1CO[C@H](C)C1)c1nnn[n-]1 401926664 1427542090 /nfs/dbraw/zinc/54/20/90/1427542090.db2.gz SAHNTFBUHNSINH-VQVTYTSYSA-N 0 0 197.242 0.028 10 0 ACAERN C[NH+]1CCC(Cc2nnn[n-]2)CC1 203771860 1427565040 /nfs/dbraw/zinc/56/50/40/1427565040.db2.gz YKZUHUPFXGWGNH-UHFFFAOYSA-N 0 0 181.243 0.084 10 0 ACAERN CC(C)[C@H]1C[C@@H](Nc2nnn[n-]2)CO1 693659563 1427601215 /nfs/dbraw/zinc/60/12/15/1427601215.db2.gz MPMPFNBSDSTHTN-RNFRBKRXSA-N 0 0 197.242 0.425 10 0 ACAERN COC[C@H](C)[C@H](C)Nc1nnn[n-]1 693731530 1427601227 /nfs/dbraw/zinc/60/12/27/1427601227.db2.gz VZLNIHFKZZESMA-WDSKDSINSA-N 0 0 185.231 0.283 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)C[C@H]2CC[C@H](C2)C1 711165491 1427609796 /nfs/dbraw/zinc/60/97/96/1427609796.db2.gz DGCYWGYDPCEYIY-QMSLJYSESA-N 0 0 193.254 0.564 10 0 ACAERN C1CC[C@@H](CSc2nnn[n-]2)[NH2+]C1 214182897 1427651229 /nfs/dbraw/zinc/65/12/29/1427651229.db2.gz AUTPJBUVBIQNJI-LURJTMIESA-N 0 0 199.283 0.434 10 0 ACAERN [NH3+]Cc1ccc(Oc2nnn[n-]2)cc1 211506509 1427679213 /nfs/dbraw/zinc/67/92/13/1427679213.db2.gz CVAGKOFUWNHROO-UHFFFAOYSA-N 0 0 191.194 0.451 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@H]1C[C@H]1C1CC1 716656142 1427723442 /nfs/dbraw/zinc/72/34/42/1427723442.db2.gz DEHDKQHYUGQICE-WDSKDSINSA-N 0 0 165.200 0.057 10 0 ACAERN CC[C@H](C)C[NH2+][C@@H](C)c1nnn[n-]1 44924554 1427729661 /nfs/dbraw/zinc/72/96/61/1427729661.db2.gz PCXNWCYYQAQQDJ-BQBZGAKWSA-N 0 0 183.259 0.896 10 0 ACAERN CCC[C@@H](C)[C@@H]([NH3+])c1nnn[n-]1 49954485 1427733242 /nfs/dbraw/zinc/73/32/42/1427733242.db2.gz VPVYZIYRSPFTCF-PHDIDXHHSA-N 0 0 169.232 0.636 10 0 ACAERN C[C@@H](C1CC1)N(C)c1nnn[n-]1 693718214 1427734052 /nfs/dbraw/zinc/73/40/52/1427734052.db2.gz WIFFGNLRRZUFQZ-YFKPBYRVSA-N 0 0 167.216 0.434 10 0 ACAERN C[C@@H]1C[C@]1(C)[C@H]([NH3+])c1nnn[n-]1 714666255 1427769436 /nfs/dbraw/zinc/76/94/36/1427769436.db2.gz LXABCBNWLPTWGQ-XAHCXIQSSA-N 0 0 167.216 0.246 10 0 ACAERN C(Cc1nnn[n-]1)[NH2+]C[C@@H]1CC12CC2 707853642 1427847294 /nfs/dbraw/zinc/84/72/94/1427847294.db2.gz GPXJHBAPZFWPOD-ZETCQYMHSA-N 0 0 193.254 0.132 10 0 ACAERN CC[C@@H](CCO)CNc1nnn[n-]1 693676615 1427881982 /nfs/dbraw/zinc/88/19/82/1427881982.db2.gz GXMSSFSVCJBQQV-LURJTMIESA-N 0 0 185.231 0.020 10 0 ACAERN Cn1[n-]nnc1=[NH+]C[C@@]1(C)CC1(C)C 705408680 1427887707 /nfs/dbraw/zinc/88/77/07/1427887707.db2.gz ZCTAPLKIURFNRG-SECBINFHSA-N 0 0 195.270 0.480 10 0 ACAERN CC1(C)C[C@H]1C[NH2+]Cc1nnn[n-]1 700677734 1427915231 /nfs/dbraw/zinc/91/52/31/1427915231.db2.gz TUFHMHNLIVUQTC-LURJTMIESA-N 0 0 181.243 0.335 10 0 ACAERN C[C@@H]1CCCC[C@H]1[NH2+]Cc1nnn[n-]1 44927730 1427950608 /nfs/dbraw/zinc/95/06/08/1427950608.db2.gz ZCLASAQIOAVUAF-HTQZYQBOSA-N 0 0 195.270 0.868 10 0 ACAERN CC(C)CC[C@@H](C[NH3+])c1nnn[n-]1 40566071 1427954025 /nfs/dbraw/zinc/95/40/25/1427954025.db2.gz WPSLVWWKGGNIHA-ZETCQYMHSA-N 0 0 183.259 0.678 10 0 ACAERN C[C@H](CNc1nnn[n-]1)[NH+]1CCCC1 693691805 1428012719 /nfs/dbraw/zinc/01/27/19/1428012719.db2.gz JYBWFTMLQYQLPI-SSDOTTSWSA-N 0 0 196.258 0.096 10 0 ACAERN CC1(C)C[C@@H]1C[NH2+]CCc1nnn[n-]1 700672981 1428039869 /nfs/dbraw/zinc/03/98/69/1428039869.db2.gz PKMMMSMMZJCVQK-SSDOTTSWSA-N 0 0 195.270 0.378 10 0 ACAERN CCC1([C@H]([NH3+])c2nnn[n-]2)CC1 687556356 1428045775 /nfs/dbraw/zinc/04/57/75/1428045775.db2.gz SGTFVQUZHRSAEE-RXMQYKEDSA-N 0 0 167.216 0.390 10 0 ACAERN C[C@]1(Cn2[n-]nnc2=[NH2+])CCCCO1 885853998 1428046740 /nfs/dbraw/zinc/04/67/40/1428046740.db2.gz GZMUDTHSPITIOR-MRVPVSSYSA-N 0 0 197.242 0.045 10 0 ACAERN CC(C)C[C@](C)([NH3+])c1nnn[n-]1 40397177 1428053767 /nfs/dbraw/zinc/05/37/67/1428053767.db2.gz PFFHQYFLZRRJDW-ZETCQYMHSA-N 0 0 169.232 0.420 10 0 in-vitro ACAERN CC1(C)C[C@@]1(C)C[NH2+]Cc1nnn[n-]1 717037971 1428067300 /nfs/dbraw/zinc/06/73/00/1428067300.db2.gz XATDNKHMCOMTDY-VIFPVBQESA-N 0 0 195.270 0.726 10 0 ACAERN CC[C@H](C)[NH2+][C@@H](C)c1nnn[n-]1 44887729 1428084579 /nfs/dbraw/zinc/08/45/79/1428084579.db2.gz WBFHATMSSFALFY-WDSKDSINSA-N 0 0 169.232 0.649 10 0 ACAERN CCC1(C[NH2+]Cc2nnn[n-]2)CCC1 687526939 1428084741 /nfs/dbraw/zinc/08/47/41/1428084741.db2.gz JTZATPNMICKIJD-UHFFFAOYSA-N 0 0 195.270 0.870 10 0 ACAERN C([NH2+][C@@H]1C[C@@H]2CC[C@H]1C2)c1nnn[n-]1 687729129 1428097608 /nfs/dbraw/zinc/09/76/08/1428097608.db2.gz CWABLMPOIPZWFY-GJMOJQLCSA-N 0 0 193.254 0.478 10 0 ACAERN C[C@@H]1CCC[C@]([NH3+])(c2nnn[n-]2)[C@@H]1C 82861856 1428102156 /nfs/dbraw/zinc/10/21/56/1428102156.db2.gz QDUZXNCRUPOBBF-ZXFLCMHBSA-N 0 0 195.270 0.810 10 0 ACAERN [NH3+][C@]1(c2nnn[n-]2)CCC12CCCC2 694441012 1428180063 /nfs/dbraw/zinc/18/00/63/1428180063.db2.gz DYILKXXQJCVTKY-VIFPVBQESA-N 0 0 193.254 0.708 10 0 ACAERN CC1CC([NH2+][C@H](C)c2nnn[n-]2)C1 232840850 1428184017 /nfs/dbraw/zinc/18/40/17/1428184017.db2.gz POHZHCUTIBLOEZ-YURFNIAASA-N 0 0 181.243 0.649 10 0 ACAERN C1CC1[C@@H]1C[C@H]1CNc1nnn[n-]1 698395031 1428354958 /nfs/dbraw/zinc/35/49/58/1428354958.db2.gz CYTHAYZUWVTSBX-BQBZGAKWSA-N 0 0 179.227 0.658 10 0 ACAERN CCC[NH2+][C@@H](C)c1nnn[n-]1 44923365 1428355192 /nfs/dbraw/zinc/35/51/92/1428355192.db2.gz UEYORFIFAVWAFD-YFKPBYRVSA-N 0 0 155.205 0.260 10 0 ACAERN CO[C@@H](CNc1nnn[n-]1)C(C)C 693740502 1428372912 /nfs/dbraw/zinc/37/29/12/1428372912.db2.gz XZRHQTVTHLXHIF-LURJTMIESA-N 0 0 185.231 0.283 10 0 ACAERN CC1(C)CCC[C@]1([NH3+])c1nnn[n-]1 86868124 1428373364 /nfs/dbraw/zinc/37/33/64/1428373364.db2.gz RLRVITHNOHRBLI-QMMMGPOBSA-N 0 0 181.243 0.564 10 0 ACAERN CC(C)[C@@](C)([NH3+])c1nnn[n-]1 40397045 1428376468 /nfs/dbraw/zinc/37/64/68/1428376468.db2.gz OGLNMEFZHCEPNE-ZCFIWIBFSA-N 0 0 155.205 0.030 10 0 ACAERN C[C@H]1C[C@H](C)CC([NH3+])(c2nnn[n-]2)C1 82849709 1428380633 /nfs/dbraw/zinc/38/06/33/1428380633.db2.gz CUHHGVHZCFKKEW-BQBZGAKWSA-N 0 0 195.270 0.810 10 0 ACAERN C1CCC([NH2+]Cc2nnn[n-]2)C1 44927695 1428449481 /nfs/dbraw/zinc/44/94/81/1428449481.db2.gz PBLYKNIACBSYBN-UHFFFAOYSA-N 0 0 167.216 0.232 10 0 ACAERN C[C@H]1CC[C@@H](C)[C@]([NH3+])(c2nnn[n-]2)C1 82861851 1428730571 /nfs/dbraw/zinc/73/05/71/1428730571.db2.gz PKGNSYREOYDUTK-OOZYFLPDSA-N 0 0 195.270 0.810 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1CCC12CCCC2 693881583 1428738465 /nfs/dbraw/zinc/73/84/65/1428738465.db2.gz UOALEMDITVPOLE-SSDOTTSWSA-N 0 0 193.254 0.981 10 0 ACAERN CCC[C@H]([NH2+]C1CC1)c1nnn[n-]1 84446845 1428759739 /nfs/dbraw/zinc/75/97/39/1428759739.db2.gz PWMKZVKCCOCJQB-ZETCQYMHSA-N 0 0 181.243 0.793 10 0 ACAERN CO[C@H]1CCCC[C@H]1n1[n-]nnc1=[NH2+] 885854003 1428803079 /nfs/dbraw/zinc/80/30/79/1428803079.db2.gz HCWNHRMENCXNHJ-RQJHMYQMSA-N 0 0 197.242 0.216 10 0 ACAERN C[NH2+]C[C@@H](c1nnn[n-]1)c1ccco1 258621555 1428830438 /nfs/dbraw/zinc/83/04/38/1428830438.db2.gz QETGPROXMHZKTM-ZCFIWIBFSA-N 0 0 193.210 0.144 10 0 ACAERN CO[C@H](C)CCNc1nnn[n-]1 693757782 1428842721 /nfs/dbraw/zinc/84/27/21/1428842721.db2.gz ZUKJAENOXFKMCP-RXMQYKEDSA-N 0 0 171.204 0.037 10 0 ACAERN C[C@H]1C[C@@]1(C)C[NH2+]Cc1nnn[n-]1 714619639 1428842844 /nfs/dbraw/zinc/84/28/44/1428842844.db2.gz GQRZNAPVJPPYHZ-XPUUQOCRSA-N 0 0 181.243 0.335 10 0 ACAERN CC[C@@H](C)[C@@H](CNc1nnn[n-]1)OC 693679854 1428842901 /nfs/dbraw/zinc/84/29/01/1428842901.db2.gz FRTZNTMJMLNVJP-RNFRBKRXSA-N 0 0 199.258 0.673 10 0 ACAERN C[C@@H]1C[C@H]1C[NH2+]CCCc1nnn[n-]1 705219943 1428850570 /nfs/dbraw/zinc/85/05/70/1428850570.db2.gz WQNXVOUIYMDAAJ-SFYZADRCSA-N 0 0 195.270 0.378 10 0 ACAERN CC(C)N(CC(F)F)c1nnn[n-]1 693660521 1428868203 /nfs/dbraw/zinc/86/82/03/1428868203.db2.gz VBEFBIBIPDNARR-UHFFFAOYSA-N 0 0 191.185 0.680 10 0 ACAERN CC1(C[NH2+]CCc2nnn[n-]2)CCC1 687269249 1428872230 /nfs/dbraw/zinc/87/22/30/1428872230.db2.gz SRTCBNXLZZZOGA-UHFFFAOYSA-N 0 0 195.270 0.522 10 0 ACAERN CC[N@H+](CCCOC)Cc1nnn[n-]1 685971821 1428872455 /nfs/dbraw/zinc/87/24/55/1428872455.db2.gz SXZOAYMVQUMJQD-UHFFFAOYSA-N 0 0 199.258 0.058 10 0 ACAERN C[C@@]([NH3+])(c1nnn[n-]1)C1CCCCC1 40397366 1428927009 /nfs/dbraw/zinc/92/70/09/1428927009.db2.gz ZHPIYIVQBAMNHK-VIFPVBQESA-N 0 0 195.270 0.954 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1CC[C@@H]2CCC[C@@H]21 722051424 1428947863 /nfs/dbraw/zinc/94/78/63/1428947863.db2.gz LHCXKURVPMVIHK-BIIVOSGPSA-N 0 0 193.254 0.837 10 0 ACAERN CC[C@]([NH3+])(c1nnn[n-]1)C(C)C 40396939 1428958783 /nfs/dbraw/zinc/95/87/83/1428958783.db2.gz BLLANKZRVZUOHY-SSDOTTSWSA-N 0 0 169.232 0.420 10 0 ACAERN [NH2+]=c1nn[n-]n1[C@@H]1CCCC2(CC2)C1 695747421 1428983792 /nfs/dbraw/zinc/98/37/92/1428983792.db2.gz TZFGRVMGOSYODN-SSDOTTSWSA-N 0 0 193.254 0.981 10 0 ACAERN C[C@H]([NH2+][C@H](C)[C@H]1C[C@H]1C)c1nnn[n-]1 321575073 1429022586 /nfs/dbraw/zinc/02/25/86/1429022586.db2.gz VBYVXNYVMNUJSX-NGJRWZKOSA-N 0 0 195.270 0.895 10 0 ACAERN CC(C)[C@@H]1C[C@H]1n1[n-]nnc1=[NH2+] 885173923 1429035939 /nfs/dbraw/zinc/03/59/39/1429035939.db2.gz BRWUTQAZQYKGKK-NTSWFWBYSA-N 0 0 167.216 0.303 10 0 ACAERN CC1(C)C[C@H]1C[NH2+]CCc1nnn[n-]1 700672983 1429059163 /nfs/dbraw/zinc/05/91/63/1429059163.db2.gz PKMMMSMMZJCVQK-ZETCQYMHSA-N 0 0 195.270 0.378 10 0 ACAERN C[NH+](C)CC1(Nc2nnn[n-]2)CCC1 693711493 1429069972 /nfs/dbraw/zinc/06/99/72/1429069972.db2.gz UUIJNLHTWSKXAQ-UHFFFAOYSA-N 0 0 196.258 0.096 10 0 ACAERN CC1(C)C[C@]1(C)[C@@H]([NH3+])c1nnn[n-]1 717031228 1429170906 /nfs/dbraw/zinc/17/09/06/1429170906.db2.gz YHXRMTLBUIKCIN-YLWLKBPMSA-N 0 0 181.243 0.636 10 0 ACAERN C[C@H]1CCC[C@@H]([NH2+]Cc2nnn[n-]2)C1 44927748 1429180114 /nfs/dbraw/zinc/18/01/14/1429180114.db2.gz OTLLIKZMOXLVTN-JGVFFNPUSA-N 0 0 195.270 0.868 10 0 ACAERN CC(C)[C@H]1C[C@@]1(C[NH3+])c1nnn[n-]1 38671917 1429224029 /nfs/dbraw/zinc/22/40/29/1429224029.db2.gz FBOZMFXZEXWVJC-SVRRBLITSA-N 0 0 181.243 0.072 10 0 ACAERN CC(C)[C@H]1C[C@]1(C[NH3+])c1nnn[n-]1 38671919 1429264318 /nfs/dbraw/zinc/26/43/18/1429264318.db2.gz FBOZMFXZEXWVJC-HTRCEHHLSA-N 0 0 181.243 0.072 10 0 ACAERN C[C@@H]1C[C@@H](Nc2nnn[n-]2)CC[N@@H+]1C 693733120 1429341526 /nfs/dbraw/zinc/34/15/26/1429341526.db2.gz ILZLOMPPBWDPHR-RQJHMYQMSA-N 0 0 196.258 0.094 10 0 ACAERN [NH2+]=c1nn[n-]n1C[C@H]1C[C@H]1C1CC1 698888740 1429395344 /nfs/dbraw/zinc/39/53/44/1429395344.db2.gz ULOUAVOMMOXGNE-RQJHMYQMSA-N 0 0 179.227 0.132 10 0 ACAERN C[C@@H]1CCC[C@@H](Cn2[n-]nnc2=[NH2+])O1 688939767 1429433967 /nfs/dbraw/zinc/43/39/67/1429433967.db2.gz CYBMSXLPIFEFFL-RQJHMYQMSA-N 0 0 197.242 0.043 10 0 ACAERN CC1=C(CO)C(C)(C)CC(=O)[C@@H]1O 101179362 560052602 /nfs/dbraw/zinc/05/26/02/560052602.db2.gz HIZMOSZXHSNYFG-SECBINFHSA-N 0 0 184.235 0.655 10 0 biogenic,in-vitro ACAERN C[C@@H]1OC=C2C(=O)OCC=C2[C@H]1CO 95099152 560062668 /nfs/dbraw/zinc/06/26/68/560062668.db2.gz NBSLZWJIXPVCJN-XPUUQOCRSA-N 0 0 196.202 0.381 10 0 biogenic,in-vitro ACAERN C[C@@H]1CCC[C@@]1([NH3+])c1nnn[n-]1 83396436 1429484437 /nfs/dbraw/zinc/48/44/37/1429484437.db2.gz ZVOJTBMILRHYII-VDTYLAMSSA-N 0 0 167.216 0.174 10 0 ACAERN CC(C)[C@H]1C[C@@H]1Nc1nnn[n-]1 952997767 1429486139 /nfs/dbraw/zinc/48/61/39/1429486139.db2.gz INJRGINXKXEMCL-RITPCOANSA-N 0 0 167.216 0.656 10 0 ACAERN C[C@H]1CCCC[C@H]1[NH2+]Cc1nnn[n-]1 44927731 1429499466 /nfs/dbraw/zinc/49/94/66/1429499466.db2.gz ZCLASAQIOAVUAF-JGVFFNPUSA-N 0 0 195.270 0.868 10 0 ACAERN CC(C)[C@@H]1C[C@@H](O)[C@@](C)(O)[C@H]2O[C@@H]12 59586412 560082954 /nfs/dbraw/zinc/08/29/54/560082954.db2.gz FRXVTMDPVUFGKF-CVPUBMOQSA-N 0 0 186.251 0.542 10 0 biogenic,in-vitro ACAERN OCC[C@@H]1c2cocc2[C@@H](O)[C@H]1O 33832069 560088538 /nfs/dbraw/zinc/08/85/38/560088538.db2.gz RMJMFPNPBUGUMP-HFHMMWAZSA-N 0 0 184.191 0.154 10 0 biogenic,in-vitro ACAERN Cc1nccc2c1[C@@H](O)OCC2 15253419 560096954 /nfs/dbraw/zinc/09/69/54/560096954.db2.gz HCBOYQSYWSEVID-VIFPVBQESA-N 0 0 165.192 0.954 10 0 endogenous,in-man ACAERN C[C@@H](O)c1coc(CO)cc1=O 6037201 560109649 /nfs/dbraw/zinc/10/96/49/560109649.db2.gz QWSHNEPQDNJHHB-RXMQYKEDSA-N 0 0 170.164 0.185 10 0 endogenous,in-man ACAERN Cc1cc2c([nH]c1=O)C=C[C@H](O)[C@H]2O 896375 560178943 /nfs/dbraw/zinc/17/89/43/560178943.db2.gz SQVOTYNRTIAIBT-IUCAKERBSA-N 0 0 193.202 0.104 10 0 in-vitro ACAERN O=C1CCCC[C@@H](O)O1 896034 560178877 /nfs/dbraw/zinc/17/88/77/560178877.db2.gz FXIBGWAZMBWMLW-YFKPBYRVSA-N 0 0 130.143 0.422 10 0 in-vitro ACAERN O=C1CCCC[C@H](O)O1 896032 560178892 /nfs/dbraw/zinc/17/88/92/560178892.db2.gz FXIBGWAZMBWMLW-RXMQYKEDSA-N 0 0 130.143 0.422 10 0 in-vitro ACAERN C=CC1=CC=C[C@H](O)[C@@H]1O 896601 560178941 /nfs/dbraw/zinc/17/89/41/560178941.db2.gz VQKKVCTZENPFCZ-JGVFFNPUSA-N 0 0 138.166 0.390 10 0 in-vitro ACAERN Cc1cc2c([nH]c1=O)C=C[C@H](O)[C@@H]2O 896376 560178947 /nfs/dbraw/zinc/17/89/47/560178947.db2.gz SQVOTYNRTIAIBT-DTWKUNHWSA-N 0 0 193.202 0.104 10 0 in-vitro ACAERN Cc1cc2c([nH]c1=O)C=C[C@@H](O)[C@@H]2O 896372 560178949 /nfs/dbraw/zinc/17/89/49/560178949.db2.gz SQVOTYNRTIAIBT-RKDXNWHRSA-N 0 0 193.202 0.104 10 0 in-vitro ACAERN Cc1cc2c([nH]c1=O)C=C[C@@H](O)[C@H]2O 896370 560178957 /nfs/dbraw/zinc/17/89/57/560178957.db2.gz SQVOTYNRTIAIBT-BDAKNGLRSA-N 0 0 193.202 0.104 10 0 in-vitro ACAERN C=CC1=CC=C[C@@H](O)[C@H]1O 1530672 560181405 /nfs/dbraw/zinc/18/14/05/560181405.db2.gz VQKKVCTZENPFCZ-SFYZADRCSA-N 0 0 138.166 0.390 10 0 in-vitro ACAERN C/C=C/C[C@@H](C)[C@@H](O)[C@H]([NH3+])C(=O)[O-] 1532439 560181826 /nfs/dbraw/zinc/18/18/26/560181826.db2.gz RPALEGQGCGCFCX-FIWMUJSFSA-N 0 0 187.239 0.362 10 0 in-vitro ACAERN CCCCOC[C@H]([NH3+])C(=O)[O-] 1708457 560184208 /nfs/dbraw/zinc/18/42/08/560184208.db2.gz BVQOXKZMEATPAE-LURJTMIESA-N 0 0 161.201 0.215 10 0 in-vitro ACAERN [NH3+][C@@H](CC1C=CCC=C1)C(=O)[O-] 2018554 560185736 /nfs/dbraw/zinc/18/57/36/560185736.db2.gz IZKPUUZAGQLNCR-QMMMGPOBSA-N 0 0 167.208 0.921 10 0 in-vitro ACAERN C[C@@H]1[NH2+][C@H](C(=O)[O-])C(C)(C)S1 2570070 560188135 /nfs/dbraw/zinc/18/81/35/560188135.db2.gz MQQSPQRNCBFBSG-RFZPGFLSSA-N 0 0 175.253 0.901 10 0 in-vitro ACAERN CCOc1cc([C@H](O)CO)ccc1O 3648028 560189146 /nfs/dbraw/zinc/18/91/46/560189146.db2.gz PFAULTZUGAWNOG-SECBINFHSA-N 0 0 198.218 0.817 10 0 in-vitro ACAERN C1=c2ccccc2=CC1 3606346 560189091 /nfs/dbraw/zinc/18/90/91/560189091.db2.gz BQTJMKIHKULPCZ-UHFFFAOYSA-N 0 0 116.163 0.651 10 0 in-vitro ACAERN CCOc1cc([C@@H](O)CO)ccc1O 3648029 560189140 /nfs/dbraw/zinc/18/91/40/560189140.db2.gz PFAULTZUGAWNOG-VIFPVBQESA-N 0 0 198.218 0.817 10 0 in-vitro ACAERN CC(=O)NC[C@H](O)c1ccc(O)cc1 3649993 560189285 /nfs/dbraw/zinc/18/92/85/560189285.db2.gz KAWMSLLRABYLGN-JTQLQIEISA-N 0 0 195.218 0.562 10 0 in-vitro ACAERN CC(=O)NC[C@@H](O)c1ccc(O)cc1 3649994 560189290 /nfs/dbraw/zinc/18/92/90/560189290.db2.gz KAWMSLLRABYLGN-SNVBAGLBSA-N 0 0 195.218 0.562 10 0 in-vitro ACAERN O[C@H]1C=C(Cl)[C@@H](O)C=C1Cl 3869242 560190351 /nfs/dbraw/zinc/19/03/51/560190351.db2.gz CPXFTNFOQXXRBF-WDSKDSINSA-N 0 0 181.018 0.967 10 0 in-vitro ACAERN O[C@@H]1C=C(Cl)[C@H](O)C=C1Cl 3869239 560190382 /nfs/dbraw/zinc/19/03/82/560190382.db2.gz CPXFTNFOQXXRBF-PHDIDXHHSA-N 0 0 181.018 0.967 10 0 in-vitro ACAERN CCC1=CC=C[C@H](O)[C@@H]1O 4097245 560194507 /nfs/dbraw/zinc/19/45/07/560194507.db2.gz BACDCBUEYBFLFV-JGVFFNPUSA-N 0 0 140.182 0.614 10 0 in-vitro ACAERN C=CC1=CC=C[C@H](O)[C@H]1O 4097347 560194554 /nfs/dbraw/zinc/19/45/54/560194554.db2.gz VQKKVCTZENPFCZ-YUMQZZPRSA-N 0 0 138.166 0.390 10 0 in-vitro ACAERN O[C@@H]1C(Cl)=CC=C(Cl)[C@H]1O 4097351 560194599 /nfs/dbraw/zinc/19/45/99/560194599.db2.gz NPONHQROCKGAME-PHDIDXHHSA-N 0 0 181.018 0.967 10 0 in-vitro ACAERN O[C@H]1C(Cl)=CC=C(Cl)[C@@H]1O 4097352 560194604 /nfs/dbraw/zinc/19/46/04/560194604.db2.gz NPONHQROCKGAME-WDSKDSINSA-N 0 0 181.018 0.967 10 0 in-vitro ACAERN C=CC1=CC=C[C@@H](O)[C@@H]1O 4097346 560194633 /nfs/dbraw/zinc/19/46/33/560194633.db2.gz VQKKVCTZENPFCZ-HTQZYQBOSA-N 0 0 138.166 0.390 10 0 in-vitro ACAERN CC1=C2CC[C@@](C)(O)[C@@H](O)[C@@H]2OC1=O 4098377 560195550 /nfs/dbraw/zinc/19/55/50/560195550.db2.gz DIOYTQUSBRSEBD-KHQFGBGNSA-N 0 0 198.218 0.134 10 0 in-vitro ACAERN COc1cncc2c1CC(=O)N[C@@H]2C 4098409 560195664 /nfs/dbraw/zinc/19/56/64/560195664.db2.gz JSJALGZAHYXCKU-ZCFIWIBFSA-N 0 0 192.218 0.824 10 0 in-vitro ACAERN COc1cncc2c1CC(=O)N[C@H]2C 4098410 560195704 /nfs/dbraw/zinc/19/57/04/560195704.db2.gz JSJALGZAHYXCKU-LURJTMIESA-N 0 0 192.218 0.824 10 0 in-vitro ACAERN O=NN1CCSC1 4099000 560196348 /nfs/dbraw/zinc/19/63/48/560196348.db2.gz PROHBUGJUQHONA-UHFFFAOYSA-N 0 0 118.161 0.674 10 0 in-vitro ACAERN O[C@@H]1C=CC=C(Cl)[C@@H]1O 4654827 560199179 /nfs/dbraw/zinc/19/91/79/560199179.db2.gz CEKJBAXHIQWXBY-RITPCOANSA-N 0 0 146.573 0.401 10 0 in-vitro ACAERN OCc1ccc2c(c1)[C@@H](O)[C@@H](O)C=C2 4655014 560199394 /nfs/dbraw/zinc/19/93/94/560199394.db2.gz DJXXYNWCWKWVDK-WDEREUQCSA-N 0 0 192.214 0.600 10 0 in-vitro ACAERN OC[C@H](O)CNc1ccccc1 5162461 560201074 /nfs/dbraw/zinc/20/10/74/560201074.db2.gz INHHFZUVCCBNTO-SECBINFHSA-N 0 0 167.208 0.452 10 0 in-vitro ACAERN O=C([O-])[C@@H]1C=CCN=C1 5839240 560203406 /nfs/dbraw/zinc/20/34/06/560203406.db2.gz PPOLBRYFPXVWHY-RXMQYKEDSA-N 0 0 125.127 0.328 10 0 in-vitro ACAERN CC(=O)O[C@@H]1CC[C@H](O)O[C@@H]1C 6468448 560205694 /nfs/dbraw/zinc/20/56/94/560205694.db2.gz NNWBJOVUTCFRGH-LPBLVHEISA-N 0 0 174.196 0.435 10 0 in-vitro ACAERN CCS[C@H]([NH3+])C(=O)[O-] 8195688 560206832 /nfs/dbraw/zinc/20/68/32/560206832.db2.gz HHTTVXNPKPIBQE-VKHMYHEASA-N 0 0 135.188 0.109 10 0 in-vitro ACAERN OCCC12CCC(O)(CC1)O2 12154006 560211557 /nfs/dbraw/zinc/21/15/57/560211557.db2.gz ZJAVMYIMENEGJC-UHFFFAOYSA-N 0 0 158.197 0.400 10 0 biogenic,in-vitro ACAERN CC(C)[NH2+][C@@H](C)c1nnn[n-]1 44923162 1429649272 /nfs/dbraw/zinc/64/92/72/1429649272.db2.gz JGBKJFFFGNBCDP-YFKPBYRVSA-N 0 0 155.205 0.259 10 0 ACAERN CCCCOC(=O)NC(N)=O 13311216 560214179 /nfs/dbraw/zinc/21/41/79/560214179.db2.gz RNXRXBFLIGLDTC-UHFFFAOYSA-N 0 0 160.173 0.591 10 0 biogenic,in-vitro ACAERN COC(=O)CCCC[C@H]([NH3+])C(=O)[O-] 13352245 560214804 /nfs/dbraw/zinc/21/48/04/560214804.db2.gz JDVRHBSRVFYFOR-LURJTMIESA-N 0 0 189.211 0.132 10 0 in-vitro ACAERN CC(=O)N[C@H]1C(=O)O[C@@H](C)[C@@H]1C 13353664 560214839 /nfs/dbraw/zinc/21/48/39/560214839.db2.gz ZPMSJPDTFABBSV-KZLJYQGOSA-N 0 0 171.196 0.073 10 0 biogenic,in-vitro ACAERN C[C@H]1Oc2cccc(O)c2C(=O)[C@@H]1O 13459753 560216852 /nfs/dbraw/zinc/21/68/52/560216852.db2.gz COBAEYCUCRUGRP-MLUIRONXSA-N 0 0 194.186 0.717 10 0 biogenic,in-vitro ACAERN C/C=C/[C@@H](O)[C@@H]1CCC(=O)O1 13460638 560217028 /nfs/dbraw/zinc/21/70/28/560217028.db2.gz HSLUVDZLTGWSDM-DIZYNNQWSA-N 0 0 156.181 0.629 10 0 in-vitro ACAERN C[C@@H]1COC(=O)[C@H]1[C@@H](C)O 13460956 560217034 /nfs/dbraw/zinc/21/70/34/560217034.db2.gz POKADFGKQLIDGO-HSUXUTPPSA-N 0 0 144.170 0.176 10 0 in-vitro ACAERN O[C@H]1C=C(Cl)[C@H](O)C=C1Cl 13546469 560219578 /nfs/dbraw/zinc/21/95/78/560219578.db2.gz CPXFTNFOQXXRBF-OLQVQODUSA-N 0 0 181.018 0.967 10 0 in-vitro ACAERN C[P@](=O)([O-])c1ccc(C(N)=[NH2+])cc1 13835921 560220763 /nfs/dbraw/zinc/22/07/63/560220763.db2.gz CVABPMXIKVDCLF-UHFFFAOYSA-N 0 0 198.162 0.496 10 0 in-vitro ACAERN CC[C@H](C)[C@@H]([NH3+])[C@@H](O)CC(=O)[O-] 14419691 560221264 /nfs/dbraw/zinc/22/12/64/560221264.db2.gz NUOADXFOULDPJQ-VMHSAVOQSA-N 0 0 175.228 0.195 10 0 in-vitro ACAERN CC(C)[C@H]1C[C@@H]1[NH+]=c1nn[n-]n1C 885395321 1429708017 /nfs/dbraw/zinc/70/80/17/1429708017.db2.gz OVAAGJILVUNUFU-RQJHMYQMSA-N 0 0 181.243 0.088 10 0 ACAERN CCC[C@@H](Cn1[n-]nnc1=[NH2+])OCC 705337896 1429712092 /nfs/dbraw/zinc/71/20/92/1429712092.db2.gz NIYITRDTPQWVLM-ZETCQYMHSA-N 0 0 199.258 0.291 10 0 ACAERN C[C@@H]([NH2+]C[C@@H]1CC12CC2)c1nnn[n-]1 705206595 1429742291 /nfs/dbraw/zinc/74/22/91/1429742291.db2.gz XPFYVDORSSNNDA-RQJHMYQMSA-N 0 0 193.254 0.650 10 0 ACAERN CCC[N@H+](CC)CCNc1nnn[n-]1 693705140 1429762742 /nfs/dbraw/zinc/76/27/42/1429762742.db2.gz VWZNYVNVPBZIRY-UHFFFAOYSA-N 0 0 198.274 0.344 10 0 ACAERN C[C@@H]1CCCC[C@]1([NH3+])c1nnn[n-]1 40397065 1429770917 /nfs/dbraw/zinc/77/09/17/1429770917.db2.gz ISNXATVMODDFGT-HTRCEHHLSA-N 0 0 181.243 0.564 10 0 ACAERN C[N@@H+]1C[C@@H](Nc2nnn[n-]2)CC1(C)C 694186036 1429778517 /nfs/dbraw/zinc/77/85/17/1429778517.db2.gz BKBHDROLLLIUKU-LURJTMIESA-N 0 0 196.258 0.094 10 0 ACAERN C[C@H]([NH2+][C@@H]1C[C@@H](C)[C@H]1C)c1nnn[n-]1 307041540 1429781338 /nfs/dbraw/zinc/78/13/38/1429781338.db2.gz LAJBVLUNCDVBMB-OOJXKGFFSA-N 0 0 195.270 0.895 10 0 ACAERN CN(c1nnn[n-]1)[C@@H](CO)C(C)(C)C 689676154 1429810837 /nfs/dbraw/zinc/81/08/37/1429810837.db2.gz FWFJJSVZCOGTHE-LURJTMIESA-N 0 0 199.258 0.043 10 0 ACAERN C[C@@H]1CCCC[C@@]1([NH3+])c1nnn[n-]1 40397069 1429815212 /nfs/dbraw/zinc/81/52/12/1429815212.db2.gz ISNXATVMODDFGT-SVRRBLITSA-N 0 0 181.243 0.564 10 0 ACAERN C[C@@H](CC1CCC1)n1[n-]nnc1=[NH2+] 642868803 1429821325 /nfs/dbraw/zinc/82/13/25/1429821325.db2.gz IYOMHPPZTGJGKR-LURJTMIESA-N 0 0 181.243 0.837 10 0 ACAERN C[C@@H]([NH2+]C1CCCC1)c1nnn[n-]1 44888755 1429849810 /nfs/dbraw/zinc/84/98/10/1429849810.db2.gz FMXUAGOZWKXUNY-ZCFIWIBFSA-N 0 0 181.243 0.793 10 0 ACAERN CC(C)[C@@H]1C[C@@]1(C[NH3+])c1nnn[n-]1 38671916 1429911709 /nfs/dbraw/zinc/91/17/09/1429911709.db2.gz FBOZMFXZEXWVJC-XPUUQOCRSA-N 0 0 181.243 0.072 10 0 ACAERN CCOC[C@@H]1CCCN1c1nnn[n-]1 696494310 1429915069 /nfs/dbraw/zinc/91/50/69/1429915069.db2.gz DPWZPLQNGAZEQV-ZETCQYMHSA-N 0 0 197.242 0.205 10 0 ACAERN CC[C@H]1CN(c2nnn[n-]2)[C@H](C)CO1 693669711 1429915329 /nfs/dbraw/zinc/91/53/29/1429915329.db2.gz HUCVQIPPVJSCID-RQJHMYQMSA-N 0 0 197.242 0.203 10 0 ACAERN C[C@@H]1C[C@@H](n2[n-]nnc2=[NH2+])CCS1 885809482 1429918447 /nfs/dbraw/zinc/91/84/47/1429918447.db2.gz OUZOJIJIXCNIFA-RITPCOANSA-N 0 0 199.283 0.542 10 0 ACAERN CC(C)CC[NH2+][C@@H](C)c1nnn[n-]1 44888887 1429931062 /nfs/dbraw/zinc/93/10/62/1429931062.db2.gz SSPSNWTVEPZRBH-ZETCQYMHSA-N 0 0 183.259 0.896 10 0 ACAERN C[C@@H]1CCC[C@H](Cn2[n-]nnc2=[NH2+])O1 688939763 1429936130 /nfs/dbraw/zinc/93/61/30/1429936130.db2.gz CYBMSXLPIFEFFL-RNFRBKRXSA-N 0 0 197.242 0.043 10 0 ACAERN CCCC[NH2+][C@H](C)c1nnn[n-]1 44923343 1429938952 /nfs/dbraw/zinc/93/89/52/1429938952.db2.gz YZQLXCLAIRVSAQ-ZCFIWIBFSA-N 0 0 169.232 0.650 10 0 ACAERN CC(C)[N@H+](C)CCCNc1nnn[n-]1 703599799 1429981729 /nfs/dbraw/zinc/98/17/29/1429981729.db2.gz SVIXPEUHXFXWPT-UHFFFAOYSA-N 0 0 198.274 0.342 10 0 ACAERN [NH2+]=c1nn[n-]n1C1C2(CC2)C12CC2 715350920 1429991735 /nfs/dbraw/zinc/99/17/35/1429991735.db2.gz ADQTWZNAZPTKIQ-UHFFFAOYSA-N 0 0 177.211 0.201 10 0 ACAERN CC1(C)CC[C@@H]([NH2+]Cc2nnn[n-]2)C1 87771534 1429992488 /nfs/dbraw/zinc/99/24/88/1429992488.db2.gz AOAJTQQMDHIDJT-SSDOTTSWSA-N 0 0 195.270 0.868 10 0 ACAERN C[C@@H]1C[C@@]1(C)C[NH2+]Cc1nnn[n-]1 714619638 1429999504 /nfs/dbraw/zinc/99/95/04/1429999504.db2.gz GQRZNAPVJPPYHZ-SVRRBLITSA-N 0 0 181.243 0.335 10 0 ACAERN